From 6556df72f230971a8c6ae60bc0b3e49b44b6bde7 Mon Sep 17 00:00:00 2001 From: srinivab Date: Thu, 30 Jul 2026 11:17:38 -0500 Subject: [PATCH] feat: add CatRange integration without large model archive --- Dockerfile.envs | 8 + README.md | 2 +- api/methods/catrange.py | 36 + api/methods/realkcat.py | 33 +- docker-requirements/catrange_requirements.txt | 12 + docs/index.rst | 2 +- docs/project/supported_methods.rst | 2 +- frontend/src/components/ApiDocs/ApiDocs.jsx | 8 +- .../components/HowToUseCard.jsx | 2 +- models/CatRange/.gitignore | 37 + .../CatRange_Inference_Interface.ipynb | 2041 +++++++++ models/CatRange/README.md | 184 + models/CatRange/ablation/README.md | 96 + .../ablation/plot_ablation_results.py | 195 + models/CatRange/ablation/run_ablation.sh | 18 + .../kcat_esmc_ablation/ablation_manifest.csv | 4 + .../ablation_summary_mean_pm_std.csv | 4 + .../kcat_esmc_ablation/all_fold_metrics.csv | 16 + .../all_summary_metrics.csv | 25 + ...catrange_kcat_feature_ablation_metrics.png | 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create mode 100644 models/CatRange/envs/catrange-chemberta-gpu.yml create mode 100644 models/CatRange/envs/catrange-cpu-figures.yml create mode 100644 models/CatRange/envs/catrange-esmc-gpu.yml create mode 100644 models/CatRange/envs/catrange-notebooks-gpu.yml create mode 100644 models/CatRange/inference/catrange_inference.py create mode 100644 models/CatRange/inference/examples/demo_pairs.csv create mode 100644 models/CatRange/inference/model_manifest.json create mode 100644 models/CatRange/inference/models/README.md create mode 100644 models/CatRange/inference/models/kcat_esmc_FINAL_stats.pt create mode 100644 models/CatRange/inference/models/km_esmc_FINAL_stats.pt create mode 100644 models/CatRange/inference/requirements.txt create mode 100644 models/CatRange/predict.py create mode 100644 models/CatRange/scripts/env/create_conda_envs.sh create mode 100644 models/CatRange/scripts/env/verify_conda_envs.sh create mode 100644 tests/test_catrange_method.py diff --git a/Dockerfile.envs b/Dockerfile.envs index 19f39c7d..d0526d24 100644 --- a/Dockerfile.envs +++ b/Dockerfile.envs @@ -116,6 +116,13 @@ RUN --mount=type=cache,target=/opt/conda/pkgs,sharing=locked \ mamba create -n realkcat_env python=3.9 -c conda-forge -y \ && conda run -n realkcat_env pip install -r docker-requirements/realkcat_requirements.txt +FROM base AS env-catrange +COPY docker-requirements/catrange_requirements.txt ./docker-requirements/ +RUN --mount=type=cache,target=/opt/conda/pkgs,sharing=locked \ + --mount=type=cache,id=webkinpred-pip-py310,target=/root/.cache/pip,sharing=locked \ + mamba create -n catrange_env python=3.10 -c conda-forge -y \ + && conda run -n catrange_env pip install -r docker-requirements/catrange_requirements.txt + FROM base AS env-pseq2sites RUN --mount=type=cache,target=/opt/conda/pkgs,sharing=locked \ --mount=type=cache,id=webkinpred-pip-py37,target=/root/.cache/pip,sharing=locked \ @@ -161,6 +168,7 @@ COPY --from=env-mmisakm /opt/conda/envs/mmisakm_env /opt/conda/envs/mmisakm_e COPY --from=env-omniesi /opt/conda/envs/omniesi_env /opt/conda/envs/omniesi_env COPY --from=env-iecata /opt/conda/envs/iecata_env /opt/conda/envs/iecata_env COPY --from=env-realkcat /opt/conda/envs/realkcat_env /opt/conda/envs/realkcat_env +COPY --from=env-catrange /opt/conda/envs/catrange_env /opt/conda/envs/catrange_env COPY --from=env-pseq2sites /opt/conda/envs/pseq2sites /opt/conda/envs/pseq2sites COPY --from=env-esm /opt/conda/envs/esm /opt/conda/envs/esm COPY --from=env-esmc /opt/conda/envs/esmc /opt/conda/envs/esmc diff --git a/README.md b/README.md index 4bbf6d68..b2592c90 100644 --- a/README.md +++ b/README.md @@ -36,7 +36,7 @@ Open Kinetics Predictor is a production web interface for predicting enzyme kine | CataPro | Protein sequence + substrate SMILES | kcat, Km, or kcat/Km | [Wang et al., Nat Commun 2025](https://www.nature.com/articles/s41467-025-58038-4) ([GitHub](https://github.com/zchwang/CataPro)) | | CatPred | Protein sequence + substrate SMILES | kcat or Km | [Boorla et al., Nat Commun 2025](https://www.nature.com/articles/s41467-025-57215-9) ([GitHub](https://github.com/maranasgroup/CatPred)) | | OmniESI | Protein sequence + substrate SMILES | kcat or Km | [Nie et al., arXiv 2025](https://doi.org/10.48550/arXiv.2506.17963) ([GitHub](https://github.com/Hong-yu-Zhang/OmniESI)) | -| RealKcat | Protein sequence + substrate SMILES | kcat or Km | [Sajeevan et al., bioRxiv 2025](https://doi.org/10.1101/2025.02.10.637555) ([GitHub](https://github.com/TKAI-LAB-Mali/RealKcat)) | +| CatRange | Protein sequence + substrate SMILES | kcat or Km | [Sajeevan et al., bioRxiv 2025](https://doi.org/10.1101/2025.02.10.637555) ([GitHub](https://github.com/ssbio/CatRange)) | | IECata | Protein sequence + substrate SMILES | kcat/Km | [Wang et al., Brief Bioinform 2025](https://doi.org/10.1093/bib/bbaf283) ([GitHub](https://github.com/zhaoyanpeng208/IECata)) | | MMISA-KM | Protein sequence + substrate SMILES | Km | [Song & Wang, DDCLS 2025](https://doi.org/10.1109/DDCLS66240.2025.11064981) ([GitHub](https://github.com/kaiwang-group/MMISA-KM)) | diff --git a/api/methods/catrange.py b/api/methods/catrange.py new file mode 100644 index 00000000..056c0f35 --- /dev/null +++ b/api/methods/catrange.py @@ -0,0 +1,36 @@ +from api.methods.base import MethodDescriptor, SubprocessEngineConfig + + +descriptor = MethodDescriptor( + key="CatRange", + display_name="CatRange", + authors=( + "Karuna Anna Sajeevan, Abraham Osinuga, Arunraj B, Sakib Ferdous, " + "Nabia Shahreen, Shashank Koneru, Laura Mariana Santos-Correa, " + "Rahil Salehi, Niaz Bahar Chowdhury, Randy Aryee, Brisa Calderon-Lopez, " + "Supantha Dey, Ankur Mali, Rajib Saha, and Ratul Chowdhury" + ), + publication_title="CatRange Enables Robust Prediction of Enzyme Variant Kinetic Regimes", + citation_url="https://doi.org/10.1101/2025.02.10.637555", + repo_url="https://github.com/ssbio/CatRange", + supports=["kcat", "Km"], + input_format="single", + output_cols={ + "kcat": "Predicted kcat range: kcat (1/s)", + "Km": "Predicted KM range: kM (M)", + }, + max_seq_len=1024, + col_to_kwarg={"Substrate": "substrates"}, + target_kwargs={ + "kcat": {"kinetics_type": "KCAT"}, + "Km": {"kinetics_type": "KM"}, + }, + subprocess=SubprocessEngineConfig( + python_path_key="CatRange", + script_key="CatRange", + data_path_env={ + "CATRANGE_REPO_ROOT": "CatRange", + "CATRANGE_MODELS_DIR": "CatRange", + }, + ), +) diff --git a/api/methods/realkcat.py b/api/methods/realkcat.py index f9511820..6edb2a7a 100644 --- a/api/methods/realkcat.py +++ b/api/methods/realkcat.py @@ -1,32 +1 @@ -from api.methods.base import MethodDescriptor, SubprocessEngineConfig - -descriptor = MethodDescriptor( - key="RealKcat", - display_name="RealKcat", - authors="Sajeevan AK, Osinuga A, Mali A, et al.", - publication_title="Robust Prediction of Enzyme Variant Kinetics with RealKcat", - citation_url="https://doi.org/10.1101/2025.02.10.637555", - repo_url="https://github.com/TKAI-LAB-Mali/RealKcat", - - supports=["kcat", "Km"], - input_format="single", - output_cols={"kcat": "kcat (1/s)", "Km": "Km (M)"}, - max_seq_len=1022, # ESM2 context limit - - col_to_kwarg={"Substrate": "substrates"}, - target_kwargs={ - "kcat": {"kinetics_type": "KCAT"}, - "Km": {"kinetics_type": "KM"} - }, - - subprocess=SubprocessEngineConfig( - python_path_key="RealKcat", - script_key="RealKcat", - data_path_env={ - "REALKCAT_DATA": "RealKcat_DATA", - "REALKCAT_EMBED_CACHE_DIR": "realkcat_esm2_last_mean", - }, - ), - - embeddings_used=["realkcat_esm2_last_mean"], -) +"""Legacy RealKcat module retained as an empty stub after the method was replaced by CatRange.""" diff --git a/docker-requirements/catrange_requirements.txt b/docker-requirements/catrange_requirements.txt new file mode 100644 index 00000000..15f09ed6 --- /dev/null +++ b/docker-requirements/catrange_requirements.txt @@ -0,0 +1,12 @@ +numpy==1.26.4 +pandas==2.2.3 +tqdm==4.19.0 +joblib==1.4.2 +scikit-learn==1.1.3 +transformers==4.44.2 +tokenizers==0.19.1 +huggingface-hub==0.24.7 +safetensors==0.4.5 +# CatRange runtime uses the local ESM-C package from the repo checkout; install it from source. +esm @ git+https://github.com/evolutionaryscale/esm.git +torch==2.4.0 diff --git a/docs/index.rst b/docs/index.rst index a812c094..27e32160 100644 --- a/docs/index.rst +++ b/docs/index.rst @@ -40,7 +40,7 @@ Open Kinetics Predictor

Compare

Use published engines

-

Access KinForm, UniKP, DLKcat, TurNup, EITLEM, CataPro, CatPred, OmniESI, RealKcat, IECata, and MMISA-KM through one interface.

+

Access KinForm, UniKP, DLKcat, TurNup, EITLEM, CataPro, CatPred, OmniESI, CatRange, IECata, and MMISA-KM through one interface.

Extend

diff --git a/docs/project/supported_methods.rst b/docs/project/supported_methods.rst index 24df8c57..f3c993b7 100644 --- a/docs/project/supported_methods.rst +++ b/docs/project/supported_methods.rst @@ -23,7 +23,7 @@ Supported engines - CatPred, kcat and Km. - OmniESI, kcat and Km. - OmniESI + O2DENet, kcat and Km. -- RealKcat, kcat and Km. +- CatRange, kcat and Km. - IECata, kcat/Km. - MMISA-KM, Km. diff --git a/frontend/src/components/ApiDocs/ApiDocs.jsx b/frontend/src/components/ApiDocs/ApiDocs.jsx index cab05f0c..dcde8c40 100644 --- a/frontend/src/components/ApiDocs/ApiDocs.jsx +++ b/frontend/src/components/ApiDocs/ApiDocs.jsx @@ -574,7 +574,7 @@ export default function ApiDocs() { "KinForm-L": 0, "CatPred": 0, "OmniESI": 0, - "RealKcat": 0, + "CatRange": 0, "IECata": 1, "MMISA-KM": 0, "Server": 0 @@ -589,7 +589,7 @@ export default function ApiDocs() { "KinForm-L": 1500, "CatPred": 2048, "OmniESI": 1000, - "RealKcat": 1022, + "CatRange": 1024, "IECata": 1000, "MMISA-KM": 500, "Server": 10000 @@ -905,10 +905,10 @@ export default function ApiDocs() { 1,000 residues - RealKcat + CatRange kcat or Km Protein Sequence, Substrate - 1,022 residues + 1,024 residues IECata diff --git a/frontend/src/components/job-submission/components/HowToUseCard.jsx b/frontend/src/components/job-submission/components/HowToUseCard.jsx index ddccd703..2236b138 100644 --- a/frontend/src/components/job-submission/components/HowToUseCard.jsx +++ b/frontend/src/components/job-submission/components/HowToUseCard.jsx @@ -10,7 +10,7 @@ const FORMAT_SPECS = [ { key: 'single', name: 'Single Substrate', - methods: ['CataPro', 'CatPred (Km)', 'DLKcat', 'EITLEM', 'IECata', 'KinForm-H', 'KinForm-L', 'MMISA-KM', 'OmniESI', 'RealKcat', 'UniKP'], + methods: ['CataPro', 'CatPred (Km)', 'CatRange', 'DLKcat', 'EITLEM', 'IECata', 'KinForm-H', 'KinForm-L', 'MMISA-KM', 'OmniESI', 'UniKP'], columns: [ { col: 'Protein Sequence', desc: 'full amino-acid sequence' }, { col: 'Substrate', desc: 'SMILES or InChI โ€” one per row' }, diff --git a/models/CatRange/.gitignore b/models/CatRange/.gitignore new file mode 100644 index 00000000..4cdae371 --- /dev/null +++ b/models/CatRange/.gitignore @@ -0,0 +1,37 @@ +__pycache__/ +*.py[cod] +.ipynb_checkpoints/ +.DS_Store +.pytest_cache/ +*.log +.venv/ +envs/*/ + +# CatRange XGBoost model binaries are hundreds of MB and should be released +# through Zenodo/Hugging Face/GitHub Releases or another model host. +inference/models/*.pkl +inference/models/*fold*.pt +catrange_model/outputs/ +catrange_model/logs/ +catrange_model/data/processed/ +catrange_model/data_robust_v1/ +catrange_model/data_robust_v1 +reproducibility_runs/ + +# External benchmark caches/checkpoints are generated, very large, and +# reproducible from the scripts plus manifests. +benchmarks/retrained_comparators/**/catpred_esm2_cache/ +benchmarks/retrained_comparators/**/checkpoints/ +benchmarks/retrained_comparators/**/*.pt +benchmarks/retrained_comparators/**/*.pth +benchmarks/retrained_comparators/**/*.pkl +benchmarks/retrained_comparators/**/*.joblib +benchmarks/retrained_comparators/tmp*/ +benchmarks/retrained_comparators/vendor/ + +# Local model/package build products. +*.egg-info/ +build/ +dist/ + +ignore/ \ No newline at end of file diff --git a/models/CatRange/CatRange_Inference_Interface.ipynb b/models/CatRange/CatRange_Inference_Interface.ipynb new file mode 100644 index 00000000..3cd89813 --- /dev/null +++ b/models/CatRange/CatRange_Inference_Interface.ipynb @@ -0,0 +1,2041 @@ +{ + "nbformat": 4, + "nbformat_minor": 0, + "metadata": { + "colab": { + "provenance": [], + "authorship_tag": "ABX9TyPprVRGD/x/W14p1tIrjAwG", + "include_colab_link": true + }, + "kernelspec": { + "name": "python3", + "display_name": "Python 3" + }, + "language_info": { + "name": "python" + } + }, + "cells": [ + { + "cell_type": "markdown", + "metadata": { + "id": "view-in-github", + "colab_type": "text" + }, + "source": [ + "\"Open" + ] + }, + { + "cell_type": "markdown", + "source": [ + "**Robust Prediction of Enzyme Variant Kinetics with CatRange**\n", + "\n", + "This notebook predicts enzyme kinetic parameter ranges ($k_{\\text{cat}}$ and $K_M$) for protein sequences and substrates using CatRange.\n", + "\n", + "Before the kinetics step runs, the workflow uses [**CLEAN** (An Enzyme Function Prediction Tool using Contrastive Learning)](https://github.com/tttianhao/CLEAN) on each protein sequence to:\n", + "- predict a likely **EC number**\n", + "- report a **CLEAN confidence score** for the top EC assignment\n", + "- decide whether that sequence should continue to the CatRange kinetics step\n", + "\n", + "_No coding experience required. Collapse cells to keep the notebook clean._\n", + "\n", + "---\n", + "\n", + "## **How to Use**\n", + "1. **Select Mode**: `Demo`, `Interactive`, `Bulk`, or `Bulk-large`\n", + "2. **Select Mutation Pathway**:\n", + " - **Mechanistic Mutation-Aware (default)** - recommended; better reflects graded mutation effects\n", + " - **Binary Over-Simplified (poor and optional)** - legacy simplified mode for comparison only\n", + "3. **Run the cells sequentially below**\n", + "4. **Enter inputs or upload a CSV when prompted**\n", + "5. **Review the EC and kinetics output table**\n", + "6. **Download either `inference_results.csv` only or all output files**\n", + "\n", + "> โš ๏ธ Each time you run the pipeline cell, Colab will:\n", + "> - Install required dependencies\n", + "> - Download pretrained model files\n", + "> - Run CLEAN first, then run CatRange only on rows that pass the CLEAN screen\n", + "\n", + "---\n", + "\n", + "## **What CLEAN Does in This Pipeline**\n", + "- CLEAN uses the **protein sequence only** to predict a likely EC number.\n", + "- The top EC call is written to `clean_top_ec_number`.\n", + "- Its CLEAN confidence score is written to `clean_top_confidence`.\n", + "- `clean_top_confidence` is a model confidence score for the top EC call, not an experimental measurement of catalytic activity.\n", + "- If a row does **not** pass the CLEAN enzyme screen, that row is still kept in the final output, but the CatRange prediction columns are marked as `skipped`.\n", + "\n", + "## **Modes**\n", + "- **`Demo`**: test the pipeline with built-in examples\n", + "- **`Interactive`**: manually enter up to 10 enzyme-substrate pairs\n", + "- **`Bulk`**: upload a CSV with 10 or fewer rows\n", + " - [Sample CSV](https://drive.google.com/uc?export=download&id=1X9bR67NW-sTNHaKU4W1Htlfxhl-OKMmu)\n", + "- **`Bulk-large`**: upload a CSV with more than 10 rows\n", + " - Includes the +/-1 class error columns around each CatRange prediction\n", + " - GPU is recommended for larger jobs\n", + " - If your sequences are long (roughly >500 aa), start with a very small `BATCH_SIZE` such as `1` or `2`, then increase gradually\n", + "\n", + "## **Input Requirements**\n", + "- Required CSV columns: `sequence` and `Isomeric SMILES`\n", + "- One row should contain one enzyme-substrate pair\n", + "- Extra spaces are removed automatically during setup\n", + "\n", + "## **Length Limits**\n", + "- Minimum sequence length: **9 amino acids**\n", + "- Maximum sequence length: **1022 amino acids**\n", + "- Minimum SMILES length: **2 characters**\n", + "- Maximum SMILES length: **512 characters**\n", + "- Rows outside these limits are kept in the final CSV and marked as `skipped`\n", + "\n", + "## **Output Files**\n", + "- `inference_results.csv`: user-facing summary table with EC calls, enzyme classification, kinetics ranges, uncertainty ranges, and units\n", + "- `inference_results_detailed.csv`: technical output columns, including the full CLEAN fields and support score\n", + "- `clean_screened.csv`: CLEAN results for all submitted rows\n", + "- `clean_catrange_ready.csv`: only the rows passed from CLEAN into CatRange\n", + "- `run_config.json`: saved settings used for the run\n", + "\n", + "\n", + "## **Notebook Release**\n", + "- `2026-03-17-optimized`\n" + ], + "metadata": { + "id": "BPpF3-QZGKjT" + } + }, + { + "cell_type": "code", + "source": [ + "#@title 1. Prepare input and save the run settings\n", + "mode = \"Demo\" #@param [\"Demo\", \"Interactive\", \"Bulk\", \"Bulk-large\"]\n", + "mutation_mode = \"Mechanistic Mutation-Aware (default)\" #@param [\"Mechanistic Mutation-Aware (default)\", \"Binary Over-Simplified (poor and optional)\"]\n", + "clean_non_enzyme_threshold = 0.5 #@param {type:\"number\"}\n", + "batch_size = 20 #@param {type:\"integer\"}\n", + "\n", + "import hashlib\n", + "import io\n", + "import json\n", + "import os\n", + "from pathlib import Path\n", + "\n", + "import pandas as pd\n", + "from IPython.display import display\n", + "\n", + "NOTEBOOK_RELEASE = \"2026-03-17-optimized\"\n", + "MAX_SEQ_LENGTH = 1022\n", + "MAX_SMILES_LENGTH = 512\n", + "CSV_OUT = \"infer_input.csv\"\n", + "RUN_CONFIG_OUT = \"run_config.json\"\n", + "BATCH_SIZE = int(batch_size)\n", + "\n", + "if not 0 <= float(clean_non_enzyme_threshold) <= 1:\n", + " raise ValueError(\"clean_non_enzyme_threshold must be between 0 and 1.\")\n", + "if BATCH_SIZE < 1:\n", + " raise ValueError(\"batch_size must be at least 1.\")\n", + "\n", + "try:\n", + " from google.colab import files as _colab_files\n", + " IS_COLAB = True\n", + "except Exception:\n", + " _colab_files = None\n", + " IS_COLAB = False\n", + "\n", + "def _clean(df):\n", + " df = df.copy()\n", + " required = {\"sequence\", \"Isomeric SMILES\"}\n", + " missing = sorted(required.difference(df.columns))\n", + " if missing:\n", + " raise ValueError(\n", + " \"Input CSV is missing required column(s): \" + \", \".join(missing)\n", + " )\n", + " df[\"sequence\"] = df[\"sequence\"].astype(str).str.replace(r\"\\s+\", \"\", regex=True)\n", + " df[\"Isomeric SMILES\"] = df[\"Isomeric SMILES\"].astype(str).str.replace(r\"\\s+\", \"\", regex=True)\n", + " if \"clean_row_id\" not in df.columns:\n", + " df.insert(0, \"clean_row_id\", range(len(df)))\n", + " return df\n", + "\n", + "def _sha256(path):\n", + " return hashlib.sha256(Path(path).read_bytes()).hexdigest()\n", + "\n", + "def _preview(df):\n", + " preview = df.copy()\n", + " preview[\"sequence_length\"] = preview[\"sequence\"].astype(str).str.len()\n", + " preview[\"smiles_length\"] = preview[\"Isomeric SMILES\"].astype(str).str.len()\n", + " preview[\"within_length_limits\"] = (\n", + " preview[\"sequence_length\"].le(MAX_SEQ_LENGTH)\n", + " & preview[\"smiles_length\"].le(MAX_SMILES_LENGTH)\n", + " )\n", + " return preview\n", + "\n", + "if mode == \"Bulk\":\n", + " if IS_COLAB:\n", + " uploaded = _colab_files.upload()\n", + " if not uploaded:\n", + " raise RuntimeError(\"No file was uploaded.\")\n", + " filename = list(uploaded.keys())[0]\n", + " df = pd.read_csv(io.BytesIO(uploaded[filename]))\n", + " else:\n", + " csv_path = input(\"Path to CSV with 'sequence' and 'Isomeric SMILES': \").strip()\n", + " if not csv_path:\n", + " raise RuntimeError(\"No CSV path was provided.\")\n", + " df = pd.read_csv(csv_path)\n", + " df = _clean(df)\n", + "elif mode == \"Bulk-large\":\n", + " if IS_COLAB:\n", + " uploaded = _colab_files.upload()\n", + " if not uploaded:\n", + " raise RuntimeError(\"No file was uploaded.\")\n", + " filename = list(uploaded.keys())[0]\n", + " df = pd.read_csv(io.BytesIO(uploaded[filename]))\n", + " else:\n", + " csv_path = input(\"Path to CSV with 'sequence' and 'Isomeric SMILES': \").strip()\n", + " if not csv_path:\n", + " raise RuntimeError(\"No CSV path was provided.\")\n", + " df = pd.read_csv(csv_path)\n", + " df = _clean(df)\n", + "elif mode in (\"Interactive\", \"Demo\"):\n", + " pairs = []\n", + " if mode == \"Demo\":\n", + " pairs = [\n", + " (\n", + " \"MKVAVLGAAGGIGQALALLLKTQLPSGSELSLYDIAPVTPGVAVDLSHIPTAVKIKGFSGEDATPALEGADVVLISAGVARKPGMDRSDLFNVNAGIVKNLVQQVAKTCPKACIGIITNPVNTTVAIAAEVLKKAGVYDKNKLFGVTTLDIIRSNTFVAELKGKQPGEVEVPVIGGHSGVTILPLLSQVPGVSFTEQEVADLTKRIQNAGTEVVEAKAGGGSATLSMGQAAARFGLSLVRALQGEQGVVECAYVEGDGQYARFFSQPLLLGKNGVEERKSIGTLSAFEQNALEGMLDTLKKDIALGEEFVNK\",\n", + " \"C(C(=O)C(=O)O)C(=O)O\",\n", + " ),\n", + " (\n", + " \"MGVEQILKRKTGVIVGEDVHNLFTYAKEHKFAIPAINVTSSSTAVAALEAARDSKSPIILQTSNGGAAYFAGKGISNEGQNASIKGAIAAAHYIRSIAPAYGIPVVLHSDHCAKKLLPWFDGMLEADEAYFKEHGEPLFSSHMLDLSEETDEENISTCVKYFKRMAAMDQWLEMEIGITGGEEDGVNNENADKEDLYTKPEQVYNVYKALHPISPNFSIAAAFGNCHGLYAGDIALRPEILAEHQKYTREQVGCKEEKPLFLVFHGGSGSTVQEFHTGIDNGVVKVNLDTDCQYAYLTGIRDYVLNKKDYIMSPVGNPEGPEKPNKKFFDPRVWVREGEKTMGAKITKSLETFRTTNTL\",\n", + " \"C([C@H](C=O)O)OP(=O)(O)O\",\n", + " ),\n", + " (\"M\" * 1023, \"C(C=O)\"),\n", + " (\"MKKVAV\", \"C\" + \"C\" * 512),\n", + " ]\n", + " else:\n", + " max_pairs = 10\n", + " while len(pairs) < max_pairs:\n", + " sequence = input(f\"Sequence #{len(pairs) + 1} (blank to stop): \").strip()\n", + " if not sequence:\n", + " break\n", + " smiles = input(\"Isomeric SMILES: \").strip()\n", + " if not smiles:\n", + " print(\"Skipping blank SMILES entry.\")\n", + " continue\n", + " pairs.append((sequence, smiles))\n", + " if not pairs:\n", + " raise RuntimeError(\"No inputs were provided.\")\n", + " df = pd.DataFrame(pairs, columns=[\"sequence\", \"Isomeric SMILES\"])\n", + " df = _clean(df)\n", + "else:\n", + " raise ValueError(mode)\n", + "\n", + "preview_df = _preview(df)\n", + "df.to_csv(CSV_OUT, index=False)\n", + "\n", + "rows_over_limits = int((~preview_df[\"within_length_limits\"]).sum())\n", + "run_config = {\n", + " \"notebook_release\": NOTEBOOK_RELEASE,\n", + " \"mode\": mode,\n", + " \"mutation_mode\": mutation_mode,\n", + " \"clean_non_enzyme_threshold\": float(clean_non_enzyme_threshold),\n", + " \"batch_size\": BATCH_SIZE,\n", + " \"clean_esm_batches_per_clean_inference\": BATCH_SIZE,\n", + " \"input_rows\": int(len(df)),\n", + " \"rows_over_limits\": rows_over_limits,\n", + " \"input_csv\": os.path.abspath(CSV_OUT),\n", + " \"input_sha256\": _sha256(CSV_OUT),\n", + "}\n", + "Path(RUN_CONFIG_OUT).write_text(json.dumps(run_config, indent=2))\n", + "\n", + "print(f\"Prepared {len(df)} row(s) for mode={mode}.\")\n", + "print(\"CLEAN will predict a top EC number and confidence score before any catrange kinetics predictions are made.\")\n", + "print(f\"CLEAN will use esm_batches_per_clean_inference={BATCH_SIZE} in this notebook.\")\n", + "print(f\"Accepted sequence length range: 9 to {MAX_SEQ_LENGTH} amino acids.\")\n", + "print(f\"Accepted SMILES length range: 2 to {MAX_SMILES_LENGTH} characters.\")\n", + "if mode != \"Bulk-large\":\n", + " print(f\"Batch size is saved as {BATCH_SIZE} and only used by Bulk-large mode.\")\n", + "if rows_over_limits:\n", + " print(\n", + " f\"Warning: {rows_over_limits} row(s) exceed the sequence or SMILES limits and will be marked as skipped.\"\n", + " )\n", + "print(\"Saved infer_input.csv and run_config.json for this run.\")\n", + "\n", + "display_columns = [\n", + " column\n", + " for column in [\n", + " \"clean_row_id\",\n", + " \"sequence_length\",\n", + " \"smiles_length\",\n", + " \"within_length_limits\",\n", + " ]\n", + " if column in preview_df.columns\n", + "]\n", + "if display_columns:\n", + " display(preview_df[display_columns].head(min(10, len(preview_df))))\n", + "\n", + "from IPython import get_ipython\n", + "\n", + "ip = get_ipython()\n", + "env_values = {\n", + " \"MODE\": mode,\n", + " \"CSV_PATH\": os.path.abspath(CSV_OUT),\n", + " \"BATCH_SIZE\": str(BATCH_SIZE),\n", + " \"MUTATION_MODE\": mutation_mode,\n", + " \"CLEAN_NON_ENZYME_THRESHOLD\": str(float(clean_non_enzyme_threshold)),\n", + " \"RUN_CONFIG_PATH\": os.path.abspath(RUN_CONFIG_OUT),\n", + " \"NOTEBOOK_RELEASE\": NOTEBOOK_RELEASE,\n", + "}\n", + "for key, value in env_values.items():\n", + " ip.run_line_magic(\"env\", f\"{key}={value}\")\n" + ], + "metadata": { + "colab": { + "base_uri": "https://localhost:8080/", + "height": 435 + }, + "cellView": "form", + "id": "XGMrWhdZPAs9", + "outputId": "297c2d3e-3a6f-4bff-c58e-e8896bd43deb" + }, + "execution_count": null, + "outputs": [ + { + "output_type": "stream", + "name": "stdout", + "text": [ + "Prepared 4 row(s) for mode=Demo.\n", + "CLEAN will predict a top EC number and confidence score before any catrange kinetics predictions are made.\n", + "CLEAN will use esm_batches_per_clean_inference=20 in this notebook.\n", + "Accepted sequence length range: 9 to 1022 amino acids.\n", + "Accepted SMILES length range: 2 to 512 characters.\n", + "Batch size is saved as 20 and only used by Bulk-large mode.\n", + "Warning: 2 row(s) exceed the sequence or SMILES limits and will be marked as skipped.\n", + "Saved infer_input.csv and run_config.json for this run.\n" + ] + }, + { + "output_type": "display_data", + "data": { + "text/plain": [ + " clean_row_id sequence_length smiles_length within_length_limits\n", + "0 0 312 20 True\n", + "1 1 359 24 True\n", + "2 2 1023 6 False\n", + "3 3 6 513 False" + ], + "text/html": [ + "\n", + "
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\n" + ], + "application/vnd.google.colaboratory.intrinsic+json": { + "type": "dataframe", + "summary": "{\n \"name\": \" ip\",\n \"rows\": 4,\n \"fields\": [\n {\n \"column\": \"clean_row_id\",\n \"properties\": {\n \"dtype\": \"number\",\n \"std\": 1,\n \"min\": 0,\n \"max\": 3,\n \"num_unique_values\": 4,\n \"samples\": [\n 1,\n 3,\n 0\n ],\n \"semantic_type\": \"\",\n \"description\": \"\"\n }\n },\n {\n \"column\": \"sequence_length\",\n \"properties\": {\n \"dtype\": \"number\",\n \"std\": 428,\n \"min\": 6,\n \"max\": 1023,\n \"num_unique_values\": 4,\n \"samples\": [\n 359,\n 6,\n 312\n ],\n \"semantic_type\": \"\",\n \"description\": \"\"\n }\n },\n {\n \"column\": \"smiles_length\",\n \"properties\": {\n \"dtype\": \"number\",\n \"std\": 248,\n \"min\": 6,\n \"max\": 513,\n \"num_unique_values\": 4,\n \"samples\": [\n 24,\n 513,\n 20\n ],\n \"semantic_type\": \"\",\n \"description\": \"\"\n }\n },\n {\n \"column\": \"within_length_limits\",\n \"properties\": {\n \"dtype\": \"boolean\",\n \"num_unique_values\": 2,\n \"samples\": [\n false,\n true\n ],\n \"semantic_type\": \"\",\n \"description\": \"\"\n }\n }\n ]\n}" + } + }, + "metadata": {} + }, + { + "output_type": "stream", + "name": "stdout", + "text": [ + "env: MODE=Demo\n", + "env: CSV_PATH=/content/infer_input.csv\n", + "env: BATCH_SIZE=20\n", + "env: MUTATION_MODE=Mechanistic Mutation-Aware (default)\n", + "env: CLEAN_NON_ENZYME_THRESHOLD=0.5\n", + "env: RUN_CONFIG_PATH=/content/run_config.json\n", + "env: NOTEBOOK_RELEASE=2026-03-17-optimized\n" + ] + } + ] + }, + { + "cell_type": "code", + "source": [ + "#@title 2. Run CLEAN + CatRange Inference pipeline (EC number + $k_{\\text{cat}}$ + $K_M$ <- Mechanistic or Binary, depending on selection above)\n", + "\n", + "%%bash\n", + "set -euo pipefail\n", + "\n", + "export TF_CPP_MIN_LOG_LEVEL=3\n", + "export XLA_FLAGS=\"--xla_cpu_enable_fast_math=false\"\n", + "export PYTHONWARNINGS=\"ignore\"\n", + "\n", + "if [ -z \"${MODE:-}\" ]; then\n", + " echo \"No mode selected. Run the setup cell first.\"\n", + " exit 1\n", + "fi\n", + "\n", + ": \"${CSV_PATH:?}\"\n", + ": \"${BATCH_SIZE:=20}\"\n", + ": \"${CLEAN_NON_ENZYME_THRESHOLD:=0.5}\"\n", + "\n", + "if [ -d /content ]; then\n", + " export RUNTIME_ROOT=\"/content\"\n", + "else\n", + " export RUNTIME_ROOT=\"$(pwd)\"\n", + "fi\n", + "\n", + "echo \"[info] MODE=${MODE} MUTATION_MODE=${MUTATION_MODE:-Mechanistic} CSV_PATH=${CSV_PATH} BATCH_SIZE=${BATCH_SIZE} CLEAN_THRESHOLD=${CLEAN_NON_ENZYME_THRESHOLD}\"\n", + "\n", + "python3 - <<'PY'\n", + "import os\n", + "import shlex\n", + "import subprocess\n", + "import sys\n", + "from pathlib import Path\n", + "\n", + "import pandas as pd\n", + "\n", + "csv_path = Path(os.environ[\"CSV_PATH\"]).expanduser().resolve()\n", + "runtime_root = Path(os.environ[\"RUNTIME_ROOT\"]).resolve()\n", + "standalone_clean_script = runtime_root / \"standalone_clean_inference.py\"\n", + "clean_work_dir = runtime_root / \".clean_runtime\"\n", + "clean_screened_csv = runtime_root / \"clean_screened.csv\"\n", + "clean_catrange_ready_csv = runtime_root / \"clean_catrange_ready.csv\"\n", + "clean_merged_output_csv = runtime_root / \"final_inference_results.csv\"\n", + "clean_env_file = runtime_root / \"clean_runtime.env\"\n", + "clean_non_enzyme_threshold = float(os.environ[\"CLEAN_NON_ENZYME_THRESHOLD\"])\n", + "\n", + "apt_cmd = (\n", + " \"apt-get update -qq && \"\n", + " \"DEBIAN_FRONTEND=noninteractive apt-get install -y \"\n", + " \"python3.10-venv python3.11-venv python3.12-venv python3-venv python3-full\"\n", + ")\n", + "print(\"[CLEAN] Preparing the CLEAN runtime...\")\n", + "subprocess.run(\n", + " [\"bash\", \"-lc\", apt_cmd],\n", + " check=True,\n", + " stdout=subprocess.DEVNULL,\n", + " stderr=subprocess.DEVNULL,\n", + ")\n", + "\n", + "standalone_clean_script.write_text('#!/usr/bin/env python3\\n\"\"\"Standalone CLEAN runner with isolated environment bootstrapping.\\n\\nScreen mode:\\n - accepts CSV or FASTA input\\n - downloads CLEAN + pretrained weights automatically\\n - runs CLEAN inference in a dedicated venv to avoid esm conflicts\\n - labels each sequence as enzyme/non-enzyme using CLEAN GMM confidence\\n - can write a catrange-ready filtered CSV containing only enzyme rows\\n\\nMerge mode:\\n - merges a catrange output CSV back into the screened CLEAN CSV by clean_row_id\\n\"\"\"\\n\\nfrom __future__ import annotations\\n\\nimport argparse\\nimport csv\\nimport json\\nimport os\\nimport re\\nimport shutil\\nimport subprocess\\nimport sys\\nimport tempfile\\nimport zipfile\\nfrom pathlib import Path\\nfrom typing import Dict, Iterable, List, Optional, Sequence, Tuple\\n\\n\\nBOOTSTRAP_ENV_VAR = \"CLEAN_STANDALONE_BOOTSTRAPPED\"\\nDEFAULT_PRETRAINED_URL = (\\n \"https://drive.google.com/file/d/1kwYd4VtzYuMvJMWXy6Vks91DSUAOcKpZ/view?usp=sharing\"\\n)\\nDEFAULT_REPO_URL = \"https://github.com/tttianhao/CLEAN.git\"\\nREQUIRED_PRETRAINED_FILES = {\\n \"100.pt\",\\n \"70.pt\",\\n \"split100.pth\",\\n \"split70.pth\",\\n \"gmm_ensumble.pkl\",\\n}\\n\\n\\ndef parse_args() -> argparse.Namespace:\\n parser = argparse.ArgumentParser(description=__doc__)\\n parser.add_argument(\\n \"--work-dir\",\\n default=str(Path.cwd() / \".clean_runtime\"),\\n help=\"Directory for the isolated env, repo clone, downloads, and temp files.\",\\n )\\n parser.add_argument(\\n \"--clean-repo-dir\",\\n default=None,\\n help=\"Optional existing CLEAN checkout to reuse instead of cloning a new one.\",\\n )\\n parser.add_argument(\\n \"--repo-url\",\\n default=DEFAULT_REPO_URL,\\n help=\"CLEAN git repository URL used when cloning is required.\",\\n )\\n parser.add_argument(\\n \"--pretrained-url\",\\n default=DEFAULT_PRETRAINED_URL,\\n help=\"Google Drive URL for the pretrained CLEAN assets zip.\",\\n )\\n parser.add_argument(\\n \"--bootstrap-python\",\\n default=None,\\n help=\"Python interpreter to use for the isolated CLEAN venv. Defaults to an auto-selected 3.9-3.12 interpreter.\",\\n )\\n parser.add_argument(\\n \"--train-data\",\\n default=\"split100\",\\n choices=[\"split70\", \"split100\"],\\n help=\"Which pretrained split to use for CLEAN inference.\",\\n )\\n parser.add_argument(\\n \"--non-enzyme-threshold\",\\n type=float,\\n default=0.5,\\n help=(\\n \"Minimum CLEAN top-hit GMM confidence required to call a sequence an enzyme. \"\\n \"CLEAN does not publish an official non-enzyme cutoff; 0.5 is the default decision boundary.\"\\n ),\\n )\\n parser.add_argument(\\n \"--toks-per-batch\",\\n type=int,\\n default=2048,\\n help=\"Token budget per ESM batch passed through CLEAN_inference.py.\",\\n )\\n parser.add_argument(\\n \"--esm-batches-per-clean-inference\",\\n type=int,\\n default=200,\\n help=\"How many ESM batches to accumulate before EC inference inside CLEAN.\",\\n )\\n parser.add_argument(\\n \"--verbose\",\\n action=\"store_true\",\\n help=\"Print extra progress details.\",\\n )\\n\\n subparsers = parser.add_subparsers(dest=\"command\", required=True)\\n\\n screen = subparsers.add_parser(\"screen\", help=\"Run standalone CLEAN screening + EC prediction.\")\\n screen.add_argument(\"--input-csv\", default=None, help=\"Input CSV containing a sequence column.\")\\n screen.add_argument(\"--input-fasta\", default=None, help=\"Input FASTA file.\")\\n screen.add_argument(\\n \"--sequence-column\",\\n default=\"sequence\",\\n help=\"Sequence column name when using --input-csv.\",\\n )\\n screen.add_argument(\\n \"--output-csv\",\\n required=True,\\n help=\"Path to the augmented CSV with CLEAN outputs.\",\\n )\\n screen.add_argument(\\n \"--job-name\",\\n default=None,\\n help=\"Optional job slug used for intermediate CLEAN filenames.\",\\n )\\n screen.add_argument(\\n \"--write-catrange-ready-csv\",\\n default=None,\\n help=\"Optional path for a filtered CSV containing only rows marked as enzymes.\",\\n )\\n\\n merge = subparsers.add_parser(\"merge\", help=\"Merge catrange results back into screened CLEAN output.\")\\n merge.add_argument(\"--screened-csv\", required=True, help=\"CSV previously created by the screen command.\")\\n merge.add_argument(\\n \"--catrange-output-csv\",\\n required=True,\\n help=\"CSV emitted by the catrange stage using the filtered catrange-ready CSV.\",\\n )\\n merge.add_argument(\"--output-csv\", required=True, help=\"Path for the final merged CSV.\")\\n\\n return parser.parse_args()\\n\\n\\ndef log(message: str) -> None:\\n print(message, flush=True)\\n\\n\\ndef run(\\n command: Sequence[str],\\n *,\\n cwd: Optional[Path] = None,\\n env: Optional[Dict[str, str]] = None,\\n capture_output: bool = False,\\n quiet: bool = True,\\n) -> subprocess.CompletedProcess[str]:\\n if capture_output:\\n return subprocess.run(\\n list(command),\\n cwd=str(cwd) if cwd else None,\\n env=env,\\n text=True,\\n capture_output=True,\\n check=True,\\n )\\n if not quiet:\\n return subprocess.run(\\n list(command),\\n cwd=str(cwd) if cwd else None,\\n env=env,\\n text=True,\\n check=True,\\n )\\n\\n result = subprocess.run(\\n list(command),\\n cwd=str(cwd) if cwd else None,\\n env=env,\\n text=True,\\n capture_output=True,\\n )\\n if result.returncode != 0:\\n combined_output = \"\\\\n\".join(part for part in [result.stdout, result.stderr] if part).strip()\\n if combined_output:\\n tail = \"\\\\n\".join(combined_output.splitlines()[-40:])\\n log(\"[error] Last lines from the failed command:\")\\n print(tail, flush=True)\\n raise subprocess.CalledProcessError(\\n result.returncode,\\n result.args,\\n output=result.stdout,\\n stderr=result.stderr,\\n )\\n return result\\n\\n\\ndef auto_select_python(explicit: Optional[str]) -> str:\\n if explicit:\\n return explicit\\n\\n candidates = [\\n sys.executable,\\n \"/usr/bin/python3.11\",\\n \"/usr/bin/python3.10\",\\n \"/usr/bin/python3.9\",\\n \"/usr/bin/python3\",\\n \"python3.11\",\\n \"python3.10\",\\n \"python3.9\",\\n \"python3\",\\n ]\\n\\n for candidate in candidates:\\n try:\\n result = subprocess.run(\\n [candidate, \"-c\", \"import json,sys;print(json.dumps(list(sys.version_info[:3])))\"],\\n text=True,\\n capture_output=True,\\n check=True,\\n )\\n major, minor, _ = json.loads(result.stdout.strip())\\n except Exception:\\n continue\\n if major == 3 and 9 <= minor <= 12:\\n return candidate\\n\\n raise RuntimeError(\\n \"Could not find a Python 3.9-3.12 interpreter for the CLEAN environment. \"\\n \"Pass one explicitly with --bootstrap-python.\"\\n )\\n\\n\\ndef resolve_work_dir(raw_work_dir: str) -> Path:\\n work_dir = Path(raw_work_dir).expanduser().resolve()\\n work_dir.mkdir(parents=True, exist_ok=True)\\n return work_dir\\n\\n\\ndef resolve_repo_dir(args: argparse.Namespace, work_dir: Path) -> Path:\\n if args.clean_repo_dir:\\n return Path(args.clean_repo_dir).expanduser().resolve()\\n\\n local_candidates = [\\n Path.cwd() / \"clean-upstream\",\\n Path(__file__).resolve().parent / \"clean-upstream\",\\n ]\\n for candidate in local_candidates:\\n if (candidate / \"app\" / \"CLEAN_inference.py\").exists():\\n return candidate.resolve()\\n\\n return (work_dir / \"CLEAN_repo\").resolve()\\n\\n\\ndef ensure_clean_env(args: argparse.Namespace, work_dir: Path) -> Path:\\n env_dir = work_dir / \"clean_env\"\\n python_bin = env_dir / \"bin\" / \"python\"\\n marker_path = env_dir / \".bootstrap_complete\"\\n if python_bin.exists() and marker_path.exists():\\n return python_bin\\n\\n bootstrap_python = auto_select_python(args.bootstrap_python)\\n if not python_bin.exists():\\n log(\"[setup] Creating the CLEAN environment\")\\n run([bootstrap_python, \"-m\", \"venv\", str(env_dir)])\\n else:\\n log(\"[setup] Reusing the existing CLEAN environment\")\\n\\n pip_bin = env_dir / \"bin\" / \"pip\"\\n run([str(pip_bin), \"install\", \"--upgrade\", \"pip\", \"setuptools\", \"wheel\"])\\n run(\\n [\\n str(pip_bin),\\n \"install\",\\n \"torch==2.4.1\",\\n \"numpy==1.26.4\",\\n \"pandas==2.2.3\",\\n \"scikit-learn==1.5.2\",\\n \"scipy==1.11.4\",\\n \"tqdm==4.66.5\",\\n \"fair-esm==2.0.0\",\\n \"pysam==0.22.1\",\\n \"easydict==1.13\",\\n \"gdown==5.2.0\",\\n ]\\n )\\n marker_path.write_text(\"ok\\\\n\")\\n return python_bin\\n\\n\\ndef ensure_clean_repo(args: argparse.Namespace, repo_dir: Path) -> None:\\n app_dir = repo_dir / \"app\"\\n if (app_dir / \"CLEAN_inference.py\").exists():\\n return\\n\\n repo_dir.parent.mkdir(parents=True, exist_ok=True)\\n log(\"[setup] Downloading CLEAN source files\")\\n run([\"git\", \"clone\", \"--depth\", \"1\", args.repo_url, str(repo_dir)])\\n\\n\\ndef ensure_pretrained_assets(\\n python_bin: Path,\\n repo_dir: Path,\\n pretrained_url: str,\\n work_dir: Path,\\n) -> None:\\n pretrained_dir = repo_dir / \"app\" / \"data\" / \"pretrained\"\\n pretrained_dir.mkdir(parents=True, exist_ok=True)\\n missing = [name for name in REQUIRED_PRETRAINED_FILES if not (pretrained_dir / name).exists()]\\n if not missing:\\n return\\n\\n log(\"[setup] Downloading CLEAN model files\")\\n zip_path = work_dir / \"clean_pretrained.zip\"\\n run([str(python_bin), \"-m\", \"gdown\", \"--fuzzy\", pretrained_url, \"-O\", str(zip_path)])\\n\\n extract_dir = work_dir / \"clean_pretrained_extract\"\\n if extract_dir.exists():\\n shutil.rmtree(extract_dir)\\n extract_dir.mkdir(parents=True, exist_ok=True)\\n\\n with zipfile.ZipFile(zip_path, \"r\") as archive:\\n archive.extractall(extract_dir)\\n\\n copied = set()\\n for path in extract_dir.rglob(\"*\"):\\n if path.is_file() and path.name in REQUIRED_PRETRAINED_FILES:\\n shutil.copy2(path, pretrained_dir / path.name)\\n copied.add(path.name)\\n\\n missing = [name for name in REQUIRED_PRETRAINED_FILES if not (pretrained_dir / name).exists()]\\n if missing:\\n raise RuntimeError(\\n \"Downloaded CLEAN assets but could not find all required files: \" + \", \".join(sorted(missing))\\n )\\n\\n\\ndef maybe_bootstrap_and_reexec(args: argparse.Namespace) -> None:\\n if os.environ.get(BOOTSTRAP_ENV_VAR) == \"1\":\\n return\\n\\n work_dir = resolve_work_dir(args.work_dir)\\n python_bin = ensure_clean_env(args, work_dir)\\n repo_dir = resolve_repo_dir(args, work_dir)\\n ensure_clean_repo(args, repo_dir)\\n ensure_pretrained_assets(python_bin, repo_dir, args.pretrained_url, work_dir)\\n\\n env = os.environ.copy()\\n env[BOOTSTRAP_ENV_VAR] = \"1\"\\n run([str(python_bin), str(Path(__file__).resolve()), *sys.argv[1:]], env=env, quiet=False)\\n raise SystemExit(0)\\n\\n\\ndef bootstrap_mode_python() -> Path:\\n return Path(sys.executable)\\n\\n\\ndef normalize_sequence(sequence: object) -> str:\\n if sequence is None:\\n return \"\"\\n sequence = str(sequence).upper()\\n sequence = re.sub(r\"\\\\s+\", \"\", sequence)\\n sequence = re.sub(r\"[^ACDEFGHIKLMNPQRSTVWY]\", \"X\", sequence)\\n return sequence\\n\\n\\ndef sanitize_job_name(raw_name: str) -> str:\\n slug = re.sub(r\"[^A-Za-z0-9._-]+\", \"_\", raw_name.strip())\\n slug = slug.strip(\"._-\")\\n return slug or \"clean_job\"\\n\\n\\ndef read_fasta_records(fasta_path: Path) -> List[Tuple[str, str]]:\\n records: List[Tuple[str, str]] = []\\n current_id: Optional[str] = None\\n current_seq: List[str] = []\\n with fasta_path.open() as handle:\\n for line in handle:\\n line = line.strip()\\n if not line:\\n continue\\n if line.startswith(\">\"):\\n if current_id is not None:\\n records.append((current_id, \"\".join(current_seq)))\\n current_id = line[1:].strip() or f\"record_{len(records)}\"\\n current_seq = []\\n else:\\n current_seq.append(line)\\n if current_id is not None:\\n records.append((current_id, \"\".join(current_seq)))\\n return records\\n\\n\\ndef load_screen_input(args: argparse.Namespace):\\n import pandas as pd\\n\\n if bool(args.input_csv) == bool(args.input_fasta):\\n raise ValueError(\"Pass exactly one of --input-csv or --input-fasta for the screen command.\")\\n\\n if args.input_csv:\\n input_csv = Path(args.input_csv).expanduser().resolve()\\n df = pd.read_csv(input_csv)\\n if args.sequence_column not in df.columns:\\n raise ValueError(\\n f\"Sequence column \\'{args.sequence_column}\\' was not found in {input_csv}. \"\\n f\"Available columns: {list(df.columns)}\"\\n )\\n if \"clean_row_id\" not in df.columns:\\n df.insert(0, \"clean_row_id\", range(len(df)))\\n input_name = input_csv.stem\\n return df, input_name, \"csv\"\\n\\n input_fasta = Path(args.input_fasta).expanduser().resolve()\\n records = read_fasta_records(input_fasta)\\n rows = [\\n {\"clean_row_id\": index, \"sequence_id\": record_id, \"sequence\": sequence}\\n for index, (record_id, sequence) in enumerate(records)\\n ]\\n df = pd.DataFrame(rows)\\n input_name = input_fasta.stem\\n return df, input_name, \"fasta\"\\n\\n\\ndef ensure_fasta_index(python_bin: Path, fasta_path: Path) -> None:\\n run(\\n [\\n str(python_bin),\\n \"-c\",\\n \"import sys,pysam; pysam.faidx(sys.argv[1])\",\\n str(fasta_path),\\n ]\\n )\\n\\n\\ndef detect_torch_runtime(python_bin: Path) -> str:\\n try:\\n result = run(\\n [\\n str(python_bin),\\n \"-c\",\\n \"import torch; print(\\'gpu\\' if torch.cuda.is_available() else \\'cpu\\')\",\\n ],\\n capture_output=True,\\n )\\n return result.stdout.strip() or \"unknown\"\\n except Exception:\\n return \"unknown\"\\n\\n\\ndef run_clean_inference(\\n args: argparse.Namespace,\\n python_bin: Path,\\n repo_dir: Path,\\n fasta_path: Path,\\n sequence_count: int,\\n) -> Path:\\n app_dir = repo_dir / \"app\"\\n results_dir = app_dir / \"results\" / \"inputs\"\\n results_dir.mkdir(parents=True, exist_ok=True)\\n env = os.environ.copy()\\n src_dir = app_dir / \"src\"\\n env[\"PYTHONPATH\"] = str(src_dir) + (os.pathsep + env[\"PYTHONPATH\"] if env.get(\"PYTHONPATH\") else \"\")\\n\\n ensure_fasta_index(python_bin, fasta_path)\\n\\n gmm_path = app_dir / \"data\" / \"pretrained\" / \"gmm_ensumble.pkl\"\\n command = [\\n str(python_bin),\\n \"CLEAN_inference.py\",\\n \"--train_data\",\\n args.train_data,\\n \"--inference_fasta_folder\",\\n str(fasta_path.parent),\\n \"--inference_fasta\",\\n fasta_path.name,\\n \"--inference_fasta_start\",\\n \"0\",\\n \"--inference_fasta_end\",\\n str(sequence_count),\\n \"--toks_per_batch\",\\n str(args.toks_per_batch),\\n \"--esm_batches_per_clean_inference\",\\n str(args.esm_batches_per_clean_inference),\\n \"--gmm\",\\n str(gmm_path),\\n ]\\n runtime_label = detect_torch_runtime(python_bin)\\n log(f\"[run] Running CLEAN enzyme screening on {runtime_label.upper()}\")\\n log(f\"[run] Screening {sequence_count} sequence(s) with CLEAN\")\\n run(command, cwd=app_dir, env=env)\\n fasta_stem = fasta_path.stem\\n return results_dir / f\"{fasta_stem}_0_{sequence_count}.csv\"\\n\\n\\ndef parse_prediction(raw_prediction: object) -> Tuple[str, List[str], Optional[float]]:\\n if raw_prediction is None:\\n return \"\", [], None\\n text = str(raw_prediction).strip()\\n if not text or text.lower() == \"nan\":\\n return \"\", [], None\\n\\n ec_numbers: List[str] = []\\n top_confidence: Optional[float] = None\\n for index, part in enumerate(text.split(\";\")):\\n part = part.strip()\\n match = re.search(r\"EC:([^/\\\\s]+)\\\\s*/\\\\s*([0-9]*\\\\.?[0-9]+)\", part)\\n if not match:\\n continue\\n ec_numbers.append(match.group(1))\\n if index == 0:\\n top_confidence = float(match.group(2))\\n\\n top_ec = ec_numbers[0] if ec_numbers else \"\"\\n return top_ec, ec_numbers, top_confidence\\n\\n\\ndef screen_sequences(args: argparse.Namespace) -> None:\\n import pandas as pd\\n\\n work_dir = resolve_work_dir(args.work_dir)\\n repo_dir = resolve_repo_dir(args, work_dir)\\n python_bin = bootstrap_mode_python()\\n ensure_clean_repo(args, repo_dir)\\n ensure_pretrained_assets(python_bin, repo_dir, args.pretrained_url, work_dir)\\n\\n df, input_name, input_kind = load_screen_input(args)\\n job_name = sanitize_job_name(args.job_name or input_name)\\n temp_dir = work_dir / \"jobs\" / job_name\\n temp_dir.mkdir(parents=True, exist_ok=True)\\n\\n if \"clean_sequence_id\" not in df.columns:\\n df[\"clean_sequence_id\"] = \"\"\\n df[\"clean_top_confidence\"] = None\\n df[\"clean_non_enzyme_threshold\"] = float(args.non_enzyme_threshold)\\n df[\"clean_is_enzyme\"] = False\\n df[\"clean_should_run_catrange\"] = False\\n df[\"clean_status\"] = \"\"\\n df[\"clean_top_ec_number\"] = \"\"\\n df[\"clean_all_ec_numbers\"] = \"\"\\n df[\"clean_raw_prediction\"] = \"\"\\n\\n sequence_records: List[Tuple[int, str, str]] = []\\n if input_kind == \"csv\":\\n raw_sequences = df[args.sequence_column]\\n else:\\n raw_sequences = df[\"sequence\"]\\n\\n for row_index, raw_sequence in enumerate(raw_sequences):\\n clean_row_id = int(df.iloc[row_index][\"clean_row_id\"])\\n normalized = normalize_sequence(raw_sequence)\\n sequence_id = f\"row_{clean_row_id:06d}\"\\n df.at[row_index, \"clean_sequence_id\"] = sequence_id\\n if not normalized:\\n df.at[row_index, \"clean_status\"] = \"empty_sequence\"\\n continue\\n sequence_records.append((row_index, sequence_id, normalized))\\n\\n output_csv = Path(args.output_csv).expanduser().resolve()\\n output_csv.parent.mkdir(parents=True, exist_ok=True)\\n\\n if not sequence_records:\\n log(\"[result] No non-empty sequences were provided.\")\\n df.to_csv(output_csv, index=False)\\n if args.write_catrange_ready_csv:\\n ready_path = Path(args.write_catrange_ready_csv).expanduser().resolve()\\n ready_path.parent.mkdir(parents=True, exist_ok=True)\\n df.iloc[0:0].to_csv(ready_path, index=False)\\n return\\n\\n fasta_path = repo_dir / \"app\" / \"data\" / \"inputs\" / f\"{job_name}.fasta\"\\n fasta_path.parent.mkdir(parents=True, exist_ok=True)\\n with fasta_path.open(\"w\") as handle:\\n for _, sequence_id, normalized in sequence_records:\\n handle.write(f\">{sequence_id}\\\\n{normalized}\\\\n\")\\n\\n results_path = run_clean_inference(args, python_bin, repo_dir, fasta_path, len(sequence_records))\\n clean_df = pd.read_csv(results_path)\\n prediction_by_id = {\\n str(row[\"Seq_ID\"]): row.get(\"Prediction\", \"\")\\n for _, row in clean_df.iterrows()\\n }\\n\\n for row_index, sequence_id, _ in sequence_records:\\n raw_prediction = prediction_by_id.get(sequence_id, \"\")\\n top_ec, all_ecs, top_confidence = parse_prediction(raw_prediction)\\n is_enzyme = bool(top_ec) and top_confidence is not None and top_confidence >= args.non_enzyme_threshold\\n\\n df.at[row_index, \"clean_top_confidence\"] = top_confidence\\n df.at[row_index, \"clean_raw_prediction\"] = raw_prediction\\n if top_ec:\\n df.at[row_index, \"clean_top_ec_number\"] = top_ec\\n df.at[row_index, \"clean_all_ec_numbers\"] = \"; \".join(all_ecs)\\n if is_enzyme:\\n df.at[row_index, \"clean_is_enzyme\"] = True\\n df.at[row_index, \"clean_should_run_catrange\"] = True\\n df.at[row_index, \"clean_status\"] = \"enzyme\"\\n elif top_ec:\\n df.at[row_index, \"clean_status\"] = \"non_enzyme_low_confidence\"\\n else:\\n df.at[row_index, \"clean_status\"] = \"no_prediction\"\\n\\n df.to_csv(output_csv, index=False)\\n enzyme_count = int(df[\"clean_is_enzyme\"].sum())\\n log(\\n \"[result] \"\\n f\"CLEAN classified {enzyme_count} / {len(df)} sequence(s) as enzyme-like.\"\\n )\\n\\n if args.write_catrange_ready_csv:\\n ready_path = Path(args.write_catrange_ready_csv).expanduser().resolve()\\n ready_path.parent.mkdir(parents=True, exist_ok=True)\\n ready_df = df[df[\"clean_should_run_catrange\"]].copy()\\n ready_df.to_csv(ready_path, index=False)\\n\\n\\ndef merge_catrange_results(args: argparse.Namespace) -> None:\\n import pandas as pd\\n\\n screened_csv = Path(args.screened_csv).expanduser().resolve()\\n catrange_output_csv = Path(args.catrange_output_csv).expanduser().resolve()\\n output_csv = Path(args.output_csv).expanduser().resolve()\\n output_csv.parent.mkdir(parents=True, exist_ok=True)\\n\\n screened_df = pd.read_csv(screened_csv)\\n catrange_df = pd.read_csv(catrange_output_csv)\\n\\n if \"clean_row_id\" not in screened_df.columns:\\n raise ValueError(f\"{screened_csv} is missing clean_row_id.\")\\n if \"clean_row_id\" not in catrange_df.columns:\\n raise ValueError(\\n f\"{catrange_output_csv} is missing clean_row_id. \"\\n \"Run catrange on the --write-catrange-ready-csv output so that clean_row_id is preserved.\"\\n )\\n\\n candidate_prediction_cols = [\\n column\\n for column in catrange_df.columns\\n if column not in screened_df.columns or column.startswith(\"Predicted_\")\\n ]\\n merged = screened_df.merge(\\n catrange_df[[\"clean_row_id\", *candidate_prediction_cols]],\\n on=\"clean_row_id\",\\n how=\"left\",\\n )\\n\\n def prediction_skip_label(row: pd.Series) -> str:\\n status = str(row.get(\"clean_status\", \"\")).strip().lower()\\n if status == \"empty_sequence\":\\n return \"skipped_empty_sequence\"\\n if status == \"no_prediction\":\\n return \"skipped_clean_no_prediction\"\\n if status == \"non_enzyme_low_confidence\":\\n return \"skipped_non_enzyme\"\\n return \"skipped_non_enzyme\"\\n\\n for column in merged.columns:\\n if column.startswith(\"Predicted_\"):\\n merged[column] = merged[column].where(\\n merged[column].notna(),\\n merged.apply(prediction_skip_label, axis=1),\\n )\\n\\n merged.to_csv(output_csv, index=False)\\n log(\"[result] Combined CLEAN screening and catrange predictions into the final results table.\")\\n\\n\\ndef main() -> None:\\n args = parse_args()\\n maybe_bootstrap_and_reexec(args)\\n\\n if args.command == \"screen\":\\n screen_sequences(args)\\n elif args.command == \"merge\":\\n merge_catrange_results(args)\\n else:\\n raise ValueError(args.command)\\n\\n\\nif __name__ == \"__main__\":\\n main()\\n')\n", + "standalone_clean_script.chmod(0o755)\n", + "\n", + "cmd = [\n", + " sys.executable,\n", + " str(standalone_clean_script),\n", + " \"--work-dir\",\n", + " str(clean_work_dir),\n", + " \"--bootstrap-python\",\n", + " sys.executable,\n", + " \"--non-enzyme-threshold\",\n", + " str(clean_non_enzyme_threshold),\n", + " \"--esm-batches-per-clean-inference\",\n", + " os.environ[\"BATCH_SIZE\"],\n", + " \"screen\",\n", + " \"--input-csv\",\n", + " str(csv_path),\n", + " \"--output-csv\",\n", + " str(clean_screened_csv),\n", + " \"--write-catrange-ready-csv\",\n", + " str(clean_catrange_ready_csv),\n", + " \"--job-name\",\n", + " \"catrange_clean_screen\",\n", + "]\n", + "\n", + "print(\"[CLEAN] Running enzyme screening before catrange...\")\n", + "subprocess.run(cmd, check=True)\n", + "\n", + "screened_df = pd.read_csv(clean_screened_csv)\n", + "enzyme_count = int(screened_df[\"clean_is_enzyme\"].sum()) if \"clean_is_enzyme\" in screened_df.columns else 0\n", + "print(f\"[CLEAN] {enzyme_count} / {len(screened_df)} row(s) were classified as enzyme-like.\")\n", + "\n", + "env_lines = {\n", + " \"CLEAN_STANDALONE_SCRIPT\": str(standalone_clean_script),\n", + " \"CLEAN_WORK_DIR\": str(clean_work_dir),\n", + " \"CLEAN_SCREENED_CSV\": str(clean_screened_csv),\n", + " \"CLEAN_catrange_READY_CSV\": str(clean_catrange_ready_csv),\n", + " \"CLEAN_MERGED_OUTPUT_CSV\": str(clean_merged_output_csv),\n", + " \"CLEAN_NO_VALID_EC\": \"1\" if enzyme_count <= 0 else \"0\",\n", + " \"CLEAN_PASSED_COUNT\": str(enzyme_count),\n", + "}\n", + "clean_env_file.write_text(\n", + " \"\".join(\n", + " f\"export {key}={shlex.quote(value)}\\n\"\n", + " for key, value in env_lines.items()\n", + " )\n", + ")\n", + "PY\n", + "\n", + "CLEAN_ENV_FILE=\"${RUNTIME_ROOT}/clean_runtime.env\"\n", + "if [ -f \"${CLEAN_ENV_FILE}\" ]; then\n", + " # shellcheck disable=SC1090\n", + " source \"${CLEAN_ENV_FILE}\"\n", + "fi\n", + "\n", + "if [ \"${CLEAN_NO_VALID_EC:-0}\" = \"1\" ]; then\n", + " python3 - <<'PY'\n", + "import os\n", + "from pathlib import Path\n", + "\n", + "import pandas as pd\n", + "\n", + "screened_path = Path(os.environ[\"CLEAN_SCREENED_CSV\"]).expanduser().resolve()\n", + "results_path = Path(\"inference_results.csv\").resolve()\n", + "df = pd.read_csv(screened_path)\n", + "\n", + "def skip_label(status: object) -> str:\n", + " text = str(status).strip().lower()\n", + " if text == \"empty_sequence\":\n", + " return \"skipped_empty_sequence\"\n", + " if text == \"no_prediction\":\n", + " return \"skipped_clean_no_prediction\"\n", + " return \"skipped_non_enzyme\"\n", + "\n", + "labels = df[\"clean_status\"].map(skip_label) if \"clean_status\" in df.columns else \"skipped_non_enzyme\"\n", + "prediction_columns = [\n", + " \"Predicted_Kcat_low\",\n", + " \"Predicted_Kcat_high\",\n", + " \"Predicted_Kcat_low (-1 class error)\",\n", + " \"Predicted_Kcat_high (+1 class error)\",\n", + " \"Predicted_KM_low\",\n", + " \"Predicted_KM_high\",\n", + " \"Predicted_KM_low (-1 class error)\",\n", + " \"Predicted_KM_high (+1 class error)\",\n", + "]\n", + "for column in prediction_columns:\n", + " df[column] = labels\n", + "\n", + "df.to_csv(results_path, index=False)\n", + "print(\"[result] No rows passed CLEAN screening. Creating the final results table with skip labels.\")\n", + "PY\n", + "\n", + "python3 - <<'PY'\n", + "from pathlib import Path\n", + "\n", + "import math\n", + "import pandas as pd\n", + "\n", + "results_path = Path(\"inference_results.csv\")\n", + "if not results_path.exists():\n", + " raise SystemExit(0)\n", + "\n", + "df = pd.read_csv(results_path)\n", + "df.to_csv(\"inference_results_detailed.csv\", index=False)\n", + "\n", + "def as_float(value):\n", + " try:\n", + " if pd.isna(value):\n", + " return None\n", + " if isinstance(value, str) and value.startswith(\"skipped\"):\n", + " return None\n", + " return float(value)\n", + " except Exception:\n", + " return None\n", + "\n", + "def format_number(value):\n", + " if value is None or (isinstance(value, float) and math.isnan(value)):\n", + " return \"\"\n", + " return f\"{value:.2e}\"\n", + "\n", + "def format_range(low, high, unit):\n", + " low_value = as_float(low)\n", + " high_value = as_float(high)\n", + " if low_value is None or high_value is None:\n", + " return \"\"\n", + " return f\"[{format_number(low_value)}, {format_number(high_value)}] {unit}\"\n", + "\n", + "def enzyme_screen_result(status):\n", + " text = str(status).strip().lower()\n", + " if text == \"enzyme\":\n", + " return \"Yes\"\n", + " if text == \"non_enzyme_low_confidence\":\n", + " return \"No\"\n", + " if text == \"no_prediction\":\n", + " return \"No confident EC assignment\"\n", + " if text == \"empty_sequence\":\n", + " return \"Sequence missing\"\n", + " return \"Unavailable\"\n", + "\n", + "def pipeline_note(row):\n", + " raw_value = str(row.get(\"Predicted_Kcat_low\", \"\")).strip()\n", + " if not raw_value or raw_value.lower() == \"nan\":\n", + " return \"Prediction unavailable\"\n", + " if raw_value == \"skipped_non_enzyme\":\n", + " return \"catrange was not run because CLEAN did not classify this sequence as an enzyme\"\n", + " if raw_value == \"skipped_clean_no_prediction\":\n", + " return \"catrange was not run because CLEAN did not return a confident EC assignment\"\n", + " if raw_value == \"skipped_empty_sequence\":\n", + " return \"catrange was not run because the sequence was missing\"\n", + " if raw_value.startswith(\"skipped\"):\n", + " return \"catrange was not run because the input was outside the supported limits\"\n", + " return \"catrange prediction completed\"\n", + "\n", + "def additional_ec_candidates(row):\n", + " top_ec = str(row.get(\"clean_top_ec_number\", \"\")).strip()\n", + " all_ec = str(row.get(\"clean_all_ec_numbers\", \"\")).strip()\n", + " if not all_ec or all_ec.lower() == \"nan\":\n", + " return \"\"\n", + " ec_list = [item.strip() for item in all_ec.split(\";\") if item.strip()]\n", + " filtered = [item for item in ec_list if item != top_ec]\n", + " return \"; \".join(filtered)\n", + "\n", + "final_df = pd.DataFrame(\n", + " {\n", + " \"Input row\": df.get(\"clean_row_id\", pd.Series(range(len(df)))),\n", + " \"Protein sequence\": df.get(\"sequence\", pd.Series([\"\"] * len(df))),\n", + " \"Substrate (Isomeric SMILES)\": df.get(\"Isomeric SMILES\", pd.Series([\"\"] * len(df))),\n", + " \"Classified as enzyme?\": df.get(\"clean_status\", pd.Series([\"\"] * len(df))).map(enzyme_screen_result),\n", + " \"Predicted EC number\": df.get(\"clean_top_ec_number\", pd.Series([\"\"] * len(df))).fillna(\"\"),\n", + " \"Other possible EC numbers\": df.apply(additional_ec_candidates, axis=1),\n", + " \"Pipeline note\": df.apply(pipeline_note, axis=1),\n", + " \"Predicted kcat range (s^-1)\": [\n", + " format_range(low, high, \"s^-1\")\n", + " for low, high in zip(\n", + " df.get(\"Predicted_Kcat_low\", pd.Series([\"\"] * len(df))),\n", + " df.get(\"Predicted_Kcat_high\", pd.Series([\"\"] * len(df))),\n", + " )\n", + " ],\n", + " \"Predicted kcat uncertainty range (s^-1)\": [\n", + " format_range(low, high, \"s^-1\")\n", + " for low, high in zip(\n", + " df.get(\"Predicted_Kcat_low (-1 class error)\", pd.Series([\"\"] * len(df))),\n", + " df.get(\"Predicted_Kcat_high (+1 class error)\", pd.Series([\"\"] * len(df))),\n", + " )\n", + " ],\n", + " \"Predicted KM range (M)\": [\n", + " format_range(low, high, \"M\")\n", + " for low, high in zip(\n", + " df.get(\"Predicted_KM_low\", pd.Series([\"\"] * len(df))),\n", + " df.get(\"Predicted_KM_high\", pd.Series([\"\"] * len(df))),\n", + " )\n", + " ],\n", + " \"Predicted KM uncertainty range (M)\": [\n", + " format_range(low, high, \"M\")\n", + " for low, high in zip(\n", + " df.get(\"Predicted_KM_low (-1 class error)\", pd.Series([\"\"] * len(df))),\n", + " df.get(\"Predicted_KM_high (+1 class error)\", pd.Series([\"\"] * len(df))),\n", + " )\n", + " ],\n", + " }\n", + ")\n", + "\n", + "final_df.to_csv(results_path, index=False)\n", + "print(\"[result] Saved user-facing inference_results.csv\")\n", + "print(\"[result] Saved inference_results_detailed.csv with the original technical columns\")\n", + "PY\n", + " exit 0\n", + "fi\n", + "\n", + "export CSV_PATH=\"${CLEAN_catrange_READY_CSV}\"\n", + "\n", + "# ---------------------------- Stage 2: catrange ----------------------------\n", + "# ---------------------------- MECHANISTIC BRANCH (ESM-C, v2-like) ----------------------------\n", + "if [ \"${MUTATION_MODE}\" = \"Mechanistic Mutation-Aware (default)\" ]; then\n", + " echo \"[catrange] Running Mechanistic Mutation-Aware mode (recommended, ESM-C)...\"\n", + " # optional clean-up\n", + " # pip uninstall -y tensorflow tensorflow-gpu tensorflow-cpu tensorflow-intel tf-nightly 2>/dev/null || true\n", + " echo \"[setup] Installing system deps for Python 3.12โ€ฆ\"\n", + " sudo sed -i 's/^[[:space:]]*deb-src .*r2u\\.stat\\.illinois\\.edu.*$/# &/' /etc/apt/sources.list /etc/apt/sources.list.d/*.list 2>/dev/null || true\n", + " sudo apt-get update -qq > /dev/null\n", + " sudo apt-get install -qq -y python3.12 python3.12-venv python3-distutils curl wget unzip > /dev/null\n", + " curl -sS https://bootstrap.pypa.io/get-pip.py -o /tmp/get-pip.py\n", + " python3.12 /tmp/get-pip.py --quiet\n", + " echo \"[setup] Installing Python depsโ€ฆ\"\n", + " python3.12 -m pip install -q \\\n", + " numpy==2.1 pandas==2.2.2 scikit-learn==1.7.1 imbalanced-learn==0.8.1 \\\n", + " seaborn==0.11.2 joblib==1.2.0 ipython==7.34.0 \\\n", + " matplotlib==3.10.5 \\\n", + " notebook==6.5.4 jupyterlab==3.6.1 openpyxl==3.1.2 xlrd==2.0.1 XlsxWriter==3.0.3 > /tmp/catrange_pydeps_base.log 2>&1 || { cat /tmp/catrange_pydeps_base.log; exit 1; }\n", + " python3.12 -m pip install -q \\\n", + " xgboost==2.1.4 torch==2.4.0 torchvision==0.19.0 torchaudio==2.4.0 \\\n", + " tqdm esm==3.2.3 httpx==0.28.1 biotite==1.2.0 \\\n", + " # huggingface_hub==1.2.3 #transformers==4.46.3\n", + " huggingface_hub==0.25.2 > /tmp/catrange_pydeps_models.log 2>&1 || { cat /tmp/catrange_pydeps_models.log; exit 1; }\n", + " : > latex_queue.txt\n", + " echo \"[run] Starting mechanistic inferenceโ€ฆ MODE=${MODE} CSV_PATH=${CSV_PATH} BATCH_SIZE=${BATCH_SIZE} ENCODER=${ENCODER:-esmc} ALLOW_ENCODER_MISMATCH=${ALLOW_ENCODER_MISMATCH:-1}\"\n", + " if ! MODE=\"$MODE\" CSV_PATH=\"$CSV_PATH\" BATCH_SIZE=\"$BATCH_SIZE\" stdbuf -oL python3.12 - <<'PY' 2>/tmp/catrange_mechanistic_stderr.log\n", + "import os, sys, warnings, torch, argparse, random, math, joblib, numpy as np, pandas as pd, io, gc, contextlib\n", + "warnings.filterwarnings(\"ignore\")\n", + "import logging\n", + "logging.disable(logging.CRITICAL)\n", + "from torch.utils.data import Dataset, DataLoader\n", + "from torch.serialization import add_safe_globals\n", + "from transformers import AutoTokenizer, AutoModel\n", + "from tqdm import tqdm\n", + "from huggingface_hub import snapshot_download\n", + "from esm.models.esmc import ESMC\n", + "from esm.sdk.api import ESMProtein, LogitsConfig\n", + "# ---------------- basic runtime ----------------\n", + "os.environ[\"OMP_NUM_THREADS\"]=\"1\"; os.environ[\"MKL_NUM_THREADS\"]=\"1\"\n", + "try:\n", + " torch.set_num_threads(1)\n", + "except Exception:\n", + " pass\n", + "MODE = os.environ.get(\"MODE\",\"Demo\").strip()\n", + "CSV_PATH = os.environ[\"CSV_PATH\"]\n", + "BATCH_SIZE = int(os.environ.get(\"BATCH_SIZE\",\"20\"))\n", + "ENCODER = os.environ.get(\"ENCODER\",\"esmc\").strip().lower() # only \"esmc\" supported here\n", + "ALLOW_ENCODER_MISMATCH = int(os.environ.get(\"ALLOW_ENCODER_MISMATCH\",\"1\"))\n", + "try:\n", + " from google.colab import files as _cf\n", + " IS_COLAB=True\n", + "except Exception:\n", + " _cf=None; IS_COLAB=False\n", + "def check_device(): return torch.device(\"cuda\" if torch.cuda.is_available() else \"cpu\")\n", + "device = check_device()\n", + "print(f\"[run] catrange will run on {str(device).upper()}\"); sys.stdout.flush()\n", + "print(\"Preparing catrange models and embeddings...\"); sys.stdout.flush()\n", + "MAX_SEQ_LENGTH=1022\n", + "MAX_SMILES_LENGTH=512\n", + "MIN_SEQ_LENGTH=9\n", + "MIN_SMILES_LENGTH=2\n", + "# ---------------- class ranges ----------------\n", + "# Build class ranges for kcat and km\n", + "kcat_log_bins = np.array([0, 1e-08, 1e-02, 1e-01, 1e+00, 1e+01, 1e+02, 1e+03, 1e+08])\n", + "km_log_bins = np.array([1e-14, 1e-05, 1e-04, 1e-03, 1e-02, 1e-01, 1e+04])\n", + "class_ranges_kcat = {i: {\"low\": float(kcat_log_bins[i]), \"high\": float(kcat_log_bins[i+1])}\n", + " for i in range(len(kcat_log_bins)-1)}\n", + "class_ranges_km = {i: {\"low\": float(km_log_bins[i]), \"high\": float(km_log_bins[i+1])}\n", + " for i in range(len(km_log_bins)-1)}\n", + "def format_sci(v):\n", + " s=f\"{v:.2e}\"\n", + " if \"e\" in s:\n", + " b,e=s.split(\"e\"); return f\"{b}x10^{int(e)}\"\n", + " return s\n", + "warnings.filterwarnings(\"ignore\"); add_safe_globals([argparse.Namespace])\n", + "# ---------------- data load & basic cleaning ----------------\n", + "df=pd.read_csv(CSV_PATH)\n", + "df[\"sequence\"]=df[\"sequence\"].astype(str).str.replace(r\"\\s+\",\"\",regex=True).str.upper() \\\n", + " .str.replace(r\"[^ACDEFGHIKLMNPQRSTVWY]\", \"X\", regex=True)\n", + "df[\"Isomeric SMILES\"]=df[\"Isomeric SMILES\"].astype(str).str.replace(r\"\\s+\",\"\",regex=True)\n", + "pairs=list(zip(df[\"sequence\"],df[\"Isomeric SMILES\"]))\n", + "# ---------------- ESM-C loader & embed ----------------\n", + "def load_esmc_model(device, work_dir=\".\"):\n", + " \"\"\"\n", + " Loads ESM-C 600M to work_dir/esmc_model/... if needed, then returns eval() model.\n", + " \"\"\"\n", + " repo_id = \"EvolutionaryScale/esmc-600m-2024-12\"\n", + " local_dir = os.path.join(work_dir, \"esmc_model\")\n", + " weights_rel = \"data/weights/esmc_600m_2024_12_v0.pth\"\n", + " weights_path = os.path.join(local_dir, weights_rel)\n", + " from huggingface_hub import logging as hf_logging\n", + " hf_logging.set_verbosity_error()\n", + " os.environ[\"HF_HUB_DISABLE_PROGRESS_BARS\"] = \"1\"\n", + " silent_output = io.StringIO()\n", + " if not os.path.exists(weights_path):\n", + " with contextlib.redirect_stdout(silent_output), contextlib.redirect_stderr(silent_output):\n", + " snapshot_download(\n", + " repo_id=repo_id,\n", + " local_dir=local_dir,\n", + " force_download=False,\n", + " local_dir_use_symlinks=False,\n", + " tqdm_class=None,\n", + " )\n", + " with contextlib.redirect_stdout(silent_output), contextlib.redirect_stderr(silent_output):\n", + " model = ESMC.from_pretrained(\"esmc_600m\").to(device)\n", + " if os.path.exists(weights_path):\n", + " try:\n", + " sd = torch.load(weights_path, map_location=device)\n", + " model.load_state_dict(sd, strict=False)\n", + " except Exception:\n", + " pass\n", + " model.eval()\n", + " return model\n", + "@torch.no_grad()\n", + "def esmc_mean_embed(model, sequence: str, device):\n", + " \"\"\"\n", + " Returns mean-pooled embedding over residues (excl. special tokens).\n", + " \"\"\"\n", + " protein = ESMProtein(sequence=sequence)\n", + " toks = model.encode(protein) # (B, L)\n", + " out = model.logits(toks, LogitsConfig(sequence=True, structure=True, return_embeddings=True))\n", + " L = len(sequence)\n", + " reps = out.embeddings[0, 1:L-1] # drop [CLS]/[EOS]-like\n", + " return reps.mean(dim=0).float().to(device) # (D_esmc,)\n", + "# ---------------- chem encoder (unchanged) ----------------\n", + "_ESMC=None; _TOK=None; _CHEM=None\n", + "def _get_models():\n", + " global _ESMC,_TOK,_CHEM\n", + " if ENCODER != \"esmc\":\n", + " raise RuntimeError(\"This cell implements only ENCODER=esmc. (esm2 path omitted.)\")\n", + " if _ESMC is None:\n", + " _ESMC = load_esmc_model(device)\n", + " if _TOK is None or _CHEM is None:\n", + " _TOK=AutoTokenizer.from_pretrained('seyonec/PubChem10M_SMILES_BPE_450k')\n", + " _CHEM=AutoModel.from_pretrained('seyonec/PubChem10M_SMILES_BPE_450k'); _CHEM.eval().to(device)\n", + " return _ESMC, _TOK, _CHEM\n", + "# ---------------- dataset/standardization (unchanged split) ----------------\n", + "class TensorDataset(Dataset):\n", + " def __init__(self,d,l): self.d,self.l=d,l\n", + " def __len__(self): return len(self.d)\n", + " def __getitem__(self,i): return self.d[i],self.l[i]\n", + "def dataset_to_tensors(ds):\n", + " ld=DataLoader(ds,batch_size=len(ds),shuffle=False); return next(iter(ld))\n", + "def standardize_x_global_separate(data,g1,s1,g2,s2):\n", + " # legacy split: first 1280 dims are sequence, remainder is chem\n", + " # X1,X2=data[:,:1280],data[:,1280:] # ESM-2\n", + " X1,X2 = data[:, :1152], data[:, 1152:] # ESM-C\n", + " s1=torch.clamp(s1,min=1e-7); s2=torch.clamp(s2,min=1e-7)\n", + " return torch.cat(((X1-g1)/s1,(X2-g2)/s2),dim=1).squeeze(1)\n", + "class StandardizedDatasetGlobalSeparate(Dataset):\n", + " def __init__(self,sub,g1,s1,g2,s2): self.sub=sub; self.g1=g1; self.s1=s1; self.g2=g2; self.s2=s2\n", + " def __len__(self): return len(self.sub)\n", + " def __getitem__(self,i):\n", + " x,y=self.sub[i]\n", + " if len(x.shape)==1: x=x.unsqueeze(1)\n", + " return standardize_x_global_separate(x,self.g1,self.s1,self.g2,self.s2),y\n", + "def apply_global_standardization_separate(ds,g1,s1,g2,s2):\n", + " return StandardizedDatasetGlobalSeparate(ds,g1,s1,g2,s2)\n", + "# legacy global stats for sequence (1152) and chem block\n", + "global_mean_1=torch.tensor(-0.0004980484955012798,device=device)\n", + "global_std_1=torch.tensor(0.027508573606610298,device=device)\n", + "global_mean_2=torch.tensor(-2.7928688723477535e-05,device=device)\n", + "global_std_2=torch.tensor(0.6221200823783875,device=device)\n", + "# ---------------- model weights (unchanged) ----------------\n", + "kcat_model_v1b_path=\"model_weights/kcat_model_v1b.pkl\"\n", + "km_model_v1b_path=\"model_weights/km_model_v1b.pkl\"\n", + "if not (os.path.exists(kcat_model_v1b_path) and os.path.exists(km_model_v1b_path)):\n", + " # os.system(\"wget -q https://github.com/TKAI-LAB-Mali/RealKcat/raw/main/model_weights.zip https://github.com/ssbio/CatRange/raw/main/inference/models/model_weights.zipinference/models/model_weights.zip -O model_weights.zip\")\n", + " os.system(\"wget -q https://huggingface.co/ssbio/CatRange/resolve/main/model_weights.zip -O model_weights.zip\")\n", + " os.system(\"unzip -o -q model_weights.zip\")\n", + "# ---------------- inference wrapper ----------------\n", + "class KcatInference:\n", + " def __init__(self,model_path,device=None,verbose=True):\n", + " self.device=device if device else device\n", + " self.model=joblib.load(model_path); self.verbose=verbose\n", + " self.X_test_tensor=None; self.y1_test_tensor=None; self.keep_local=[]\n", + " def load_data_from_pairs(self,pairs):\n", + " embs=[]; keep=[]\n", + " esmc_model, tok, chem = _get_models()\n", + " if self.verbose:\n", + " print(f\"Models loaded (ENCODER={ENCODER}). Embedding sequences and substrates...\"); sys.stdout.flush()\n", + " for i,(seq,smi) in enumerate(pairs,1):\n", + " if not isinstance(seq,str) or not isinstance(smi,str): continue\n", + " if len(seq)>MAX_SEQ_LENGTH or len(seq) target_d else torch.cat([es, torch.zeros(target_d - d, device=es.device)])\n", + " except Exception:\n", + " continue\n", + " # ---- substrate SMILES (PubChem tokenizer/encoder) ----\n", + " try:\n", + " inp=tok([smi],return_tensors='pt',padding=True,truncation=False)\n", + " inp={k:v.to(device) for k,v in inp.items()}\n", + " if inp['input_ids'].shape[1]>MAX_SMILES_LENGTH or inp['input_ids'].shape[1]1: es=es.flatten()\n", + " if cs.dim()>1: cs=cs.flatten()\n", + " embs.append(torch.cat((es,cs))); keep.append(i-1)\n", + " if not embs:\n", + " self.X_test_tensor=None; self.y1_test_tensor=None; self.keep_local=[]\n", + " return\n", + " self.X_test_tensor=torch.stack(embs).to(device)\n", + " self.y1_test_tensor=torch.zeros(len(embs),dtype=torch.long).to(device)\n", + " self.keep_local=keep\n", + " def standardize_test_data(self,g1,s1,g2,s2):\n", + " self.test_dataset_std=apply_global_standardization_separate(\n", + " TensorDataset(self.X_test_tensor,self.y1_test_tensor),g1,s1,g2,s2\n", + " ) if self.X_test_tensor is not None else None\n", + " def convert_to_numpy(self):\n", + " if self.test_dataset_std is None: return None,None,[]\n", + " X,y=dataset_to_tensors(self.test_dataset_std); return X.cpu().numpy(),y.cpu().numpy(),self.keep_local\n", + " def predict(self,X): return self.model.predict(X)\n", + " def display_prediction_ranges_kcat(self,preds,cr):\n", + " for i,p in enumerate(preds):\n", + " if p is None or p==\"skipped\": print(f\"Sample {i+1}: skipped due to excessive length\")\n", + " # else: print(f\"Sample {i+1}: Predicted Class = {p}, kcat range = [{format_sci(cr[p]['low'])}, {format_sci(cr[p]['high'])}]\")\n", + " else: print(f\"Sample {i+1}: Predicted kcat range = [{format_sci(cr[p]['low'])}, {format_sci(cr[p]['high'])}]\")\n", + " def display_prediction_ranges_km(self,preds,cr):\n", + " for i,p in enumerate(preds):\n", + " if p is None or p==\"skipped\": print(f\"Sample {i+1}: skipped due to excessive length\")\n", + " # else: print(f\"Sample {i+1}: Predicted Class = {p}, km range = [{format_sci(cr[p]['low'])}, {format_sci(cr[p]['high'])}]\")\n", + " else: print(f\"Sample {i+1}: Predicted km range = [{format_sci(cr[p]['low'])}, {format_sci(cr[p]['high'])}]\")\n", + "# ---------------- driver ----------------\n", + "pairs_all=pairs\n", + "valid=[i for i,(s,m) in enumerate(pairs_all)\n", + " if isinstance(s,str) and isinstance(m,str)\n", + " and len(s)<=MAX_SEQ_LENGTH and len(m)<=MAX_SMILES_LENGTH and len(s)>=MIN_SEQ_LENGTH and len(m)>=MIN_SMILES_LENGTH]\n", + "if not valid:\n", + " df[\"Predicted_Kcat_low\"]=\"skipped\"; df[\"Predicted_Kcat_high\"]=\"skipped\"\n", + " df[\"Predicted_KM_low\"]=\"skipped\"; df[\"Predicted_KM_high\"]=\"skipped\"\n", + " df.to_csv(\"inference_results.csv\",index=False)\n", + " print(\"Inference complete. Saved inference_results.csv\")\n", + " if MODE in (\"Bulk\",\"Bulk-large\") and IS_COLAB: _cf.download(\"inference_results.csv\")\n", + " sys.exit(0)\n", + "def run_batch(idxs):\n", + " b=[pairs_all[i] for i in idxs]\n", + " inf=KcatInference(model_path=kcat_model_v1b_path,device=device,verbose=False)\n", + " inf.load_data_from_pairs(b)\n", + " if not inf.keep_local:\n", + " return [],[],[]\n", + " inf.standardize_test_data(global_mean_1,global_std_1,global_mean_2,global_std_2)\n", + " X,_,keep_local=inf.convert_to_numpy()\n", + " yk=KcatInference(model_path=kcat_model_v1b_path,device=device,verbose=False).predict(X)\n", + " ym=KcatInference(model_path=km_model_v1b_path,device=device,verbose=False).predict(X)\n", + " del inf, X; gc.collect()\n", + " return yk,ym,keep_local\n", + "N=len(df)\n", + "kcat_low_full=['skipped']*N; kcat_high_full=['skipped']*N; kcat_low_m1=['skipped']*N; kcat_high_p1=['skipped']*N\n", + "km_low_full=['skipped']*N; km_high_full=['skipped']*N; km_low_m1=['skipped']*N; km_high_p1=['skipped']*N\n", + "max_kcat_c=max(class_ranges_kcat.keys()); max_km_c=max(class_ranges_km.keys())\n", + "if MODE==\"Bulk-large\":\n", + " total_batches = math.ceil(len(valid)/BATCH_SIZE)\n", + " for b in range(0, len(valid), BATCH_SIZE):\n", + " idxs=valid[b:b+BATCH_SIZE]; yk,ym,keep=run_batch(idxs)\n", + " if not keep: continue\n", + " for j,k in enumerate(keep):\n", + " i0=idxs[k]; ck=int(yk[j]); cm=int(ym[j])\n", + " kcat_low_full[i0]=class_ranges_kcat[ck][\"low\"]; kcat_high_full[i0]=class_ranges_kcat[ck][\"high\"]\n", + " kcat_low_m1[i0]=class_ranges_kcat[max(ck-1,0)][\"low\"]; kcat_high_p1[i0]=class_ranges_kcat[min(ck+1,max_kcat_c)][\"high\"]\n", + " km_low_full[i0]=class_ranges_km[cm][\"low\"]; km_high_full[i0]=class_ranges_km[cm][\"high\"]\n", + " km_low_m1[i0]=class_ranges_km[max(cm-1,0)][\"low\"]; km_high_p1[i0]=class_ranges_km[min(cm+1,max_km_c)][\"high\"]\n", + " gc.collect(); sys.stdout.flush()\n", + "else:\n", + " yk,ym,keep=run_batch(valid)\n", + " if keep:\n", + " for j,k in enumerate(keep):\n", + " i0=valid[k]; ck=int(yk[j]); cm=int(ym[j])\n", + " kcat_low_full[i0]=class_ranges_kcat[ck][\"low\"]; kcat_high_full[i0]=class_ranges_kcat[ck][\"high\"]\n", + " kcat_low_m1[i0]=class_ranges_kcat[max(ck-1,0)][\"low\"]; kcat_high_p1[i0]=class_ranges_kcat[min(ck+1,max_kcat_c)][\"high\"]\n", + " km_low_full[i0]=class_ranges_km[cm][\"low\"]; km_high_full[i0]=class_ranges_km[cm][\"high\"]\n", + " km_low_m1[i0]=class_ranges_km[max(cm-1,0)][\"low\"]; km_high_p1[i0]=class_ranges_km[min(cm+1,max_km_c)][\"high\"]\n", + "df['Predicted_Kcat_low']=kcat_low_full\n", + "df['Predicted_Kcat_high']=kcat_high_full\n", + "df['Predicted_Kcat_low (-1 class error)']=kcat_low_m1\n", + "df['Predicted_Kcat_high (+1 class error)']=kcat_high_p1\n", + "df['Predicted_KM_low']=km_low_full\n", + "df['Predicted_KM_high']=km_high_full\n", + "df['Predicted_KM_low (-1 class error)']=km_low_m1\n", + "df['Predicted_KM_high (+1 class error)']=km_high_p1\n", + "\n", + "df.to_csv(\"inference_results.csv\",index=False)\n", + "print(\"Inference complete. Saved inference_results.csv\"); sys.stdout.flush()\n", + "# try:\n", + "# if MODE==\"Bulk-large\" and IS_COLAB:\n", + "# _cf.download(\"inference_results.csv\")\n", + "# if MODE==\"Bulk\" and IS_COLAB and os.environ.get(\"DOWNLOAD_CSV\",\"\")==\"1\":\n", + "# _cf.download(\"inference_results.csv\")\n", + "# except Exception as e:\n", + "# print(f\"[warn] Auto-download failed in subprocess: {e}\")\n", + "PY\n", + " then\n", + " cat /tmp/catrange_mechanistic_stderr.log\n", + " exit 1\n", + " fi\n", + "# ---------------------------- BINARY BRANCH (ESM-2, v1-like) ----------------------------\n", + "else\n", + " echo \"[catrange] Running Binary Alanine Simplified mode (optional, ESM-2)โ€ฆ\"\n", + " echo \"[setup] Installing system deps for Python 3.10 โ€ฆ\"\n", + " echo \"Trying to: Install dependencies, download and unzip model weights, get dependencies [~2 minute]\"\n", + " sudo sed -i 's/^[[:space:]]*deb-src .*r2u\\.stat\\.illinois\\.edu.*$/# &/' /etc/apt/sources.list /etc/apt/sources.list.d/*.list 2>/dev/null || true\n", + " sudo apt-get update -qq > /dev/null\n", + " sudo apt-get install -qq -y python3.10 python3.10-distutils python3.10-venv curl wget unzip > /dev/null\n", + " curl -sS https://bootstrap.pypa.io/get-pip.py -o /tmp/get-pip.py\n", + " python3.10 /tmp/get-pip.py --quiet\n", + " python3.10 -m pip install -q numpy==1.23.5 pandas==1.5.3 scikit-learn==1.1.3 imbalanced-learn==0.8.1 matplotlib==3.6.3 seaborn==0.11.2 joblib==1.2.0 ipython==7.33.0 notebook==6.5.4 jupyterlab==3.6.1 openpyxl==3.1.2 xlrd==2.0.1 XlsxWriter==3.0.3 > /tmp/catrange_binary_base.log 2>&1 || { cat /tmp/catrange_binary_base.log; exit 1; }\n", + " python3.10 -m pip install -q xgboost==2.1.4 torch==2.4.0 torchvision==0.19.0 torchaudio==2.4.0 transformers==4.33.3 fair-esm==2.0.0 mkl==2022.1.0 mkl-service==2.4.0 intel-openmp==2022.1.0 tqdm > /tmp/catrange_binary_models.log 2>&1 || { cat /tmp/catrange_binary_models.log; exit 1; }\n", + " : > latex_queue.txt\n", + " if ! MODE=\"$MODE\" CSV_PATH=\"$CSV_PATH\" BATCH_SIZE=\"$BATCH_SIZE\" stdbuf -oL python3.10 - <<'PY' 2>/tmp/catrange_binary_stderr.log\n", + "import os, sys, warnings, torch, argparse, random, math, joblib, numpy as np, pandas as pd, io, gc\n", + "from torch.utils.data import Dataset, DataLoader\n", + "from torch.serialization import add_safe_globals\n", + "from transformers import AutoTokenizer, AutoModel\n", + "from tqdm import tqdm\n", + "import esm\n", + "os.environ[\"OMP_NUM_THREADS\"]=\"1\"; os.environ[\"MKL_NUM_THREADS\"]=\"1\"\n", + "try:\n", + " torch.set_num_threads(1)\n", + "except Exception:\n", + " pass\n", + "MODE=os.environ.get(\"MODE\",\"Demo\").strip()\n", + "CSV_PATH=os.environ[\"CSV_PATH\"]\n", + "BATCH_SIZE=int(os.environ.get(\"BATCH_SIZE\",\"20\"))\n", + "try:\n", + " from google.colab import files as _cf\n", + " IS_COLAB=True\n", + "except Exception:\n", + " _cf=None; IS_COLAB=False\n", + "def check_device(): return torch.device(\"cuda\" if torch.cuda.is_available() else \"cpu\")\n", + "device=check_device()\n", + "print(\"Using device:\",device); sys.stdout.flush()\n", + "print(\"Preparing catrange models and embeddings...\"); sys.stdout.flush()\n", + "MAX_SEQ_LENGTH=1022\n", + "MAX_SMILES_LENGTH=512\n", + "MIN_SEQ_LENGTH=9\n", + "MIN_SMILES_LENGTH=2\n", + "\n", + "class_ranges_kcat={0:{\"low\":0.0,\"high\":3.32e-8},1:{\"low\":3.33e-8,\"high\":1.0e-2},2:{\"low\":1.01e-2,\"high\":1.0e-1},3:{\"low\":1.01e-1,\"high\":1.0},4:{\"low\":1.001,\"high\":10.0},5:{\"low\":1.004e1,\"high\":1.0e2},6:{\"low\":1.0025e2,\"high\":1.0e3},7:{\"low\":1.002e3,\"high\":7.0e7}}\n", + "class_ranges_km={0:{\"low\":1.0e-10,\"high\":1.0e-5},1:{\"low\":1.01e-5,\"high\":1.0e-4},2:{\"low\":1.002e-4,\"high\":1.0e-3},3:{\"low\":1.002e-3,\"high\":1.0e-2},4:{\"low\":1.008e-2,\"high\":1.0e-1},5:{\"low\":1.01e-1,\"high\":1.02e2}}\n", + "def format_sci(v):\n", + " s=f\"{v:.2e}\"\n", + " if \"e\" in s:\n", + " b,e=s.split(\"e\"); return f\"{b}x10^{int(e)}\"\n", + " return s\n", + "warnings.filterwarnings(\"ignore\"); add_safe_globals([argparse.Namespace])\n", + "df=pd.read_csv(CSV_PATH)\n", + "df[\"sequence\"]=df[\"sequence\"].astype(str).str.replace(r\"\\s+\",\"\",regex=True).str.upper().str.replace(r\"[^ACDEFGHIKLMNPQRSTVWY]\", \"X\", regex=True)\n", + "df[\"Isomeric SMILES\"]=df[\"Isomeric SMILES\"].astype(str).str.replace(r\"\\s+\",\"\",regex=True)\n", + "pairs=list(zip(df[\"sequence\"],df[\"Isomeric SMILES\"]))\n", + "def load_esm2_model(device,work_dir=\".\",verbose=True):\n", + " url=\"https://dl.fbaipublicfiles.com/fair-esm/models/esm2_t33_650M_UR50D.pt\"\n", + " fn=url.split(\"/\")[-1]; p=os.path.join(work_dir,fn)\n", + " if not os.path.exists(p):\n", + " m=torch.hub.load_state_dict_from_url(url,progress=True,map_location=device); torch.save(m,p)\n", + " else:\n", + " if verbose: print(\"ESM2 model weights found locally. Loading from disk...\")\n", + " m=torch.load(p,map_location=device)\n", + " model,alphabet=esm.pretrained.load_model_and_alphabet_core(\"esm2_t33_650M_UR50D\",m)\n", + " model.eval().to(device); return model,alphabet\n", + "class TensorDataset(Dataset):\n", + " def __init__(self,d,l): self.d,self.l=d,l\n", + " def __len__(self): return len(self.d)\n", + " def __getitem__(self,i): return self.d[i],self.l[i]\n", + "def dataset_to_tensors(ds):\n", + " ld=DataLoader(ds,batch_size=len(ds),shuffle=False); return next(iter(ld))\n", + "def standardize_x_global_separate(data,g1,s1,g2,s2):\n", + " X1,X2=data[:,:1280],data[:,1280:]; s1=torch.clamp(s1,min=1e-7); s2=torch.clamp(s2,min=1e-7)\n", + " return torch.cat(((X1-g1)/s1,(X2-g2)/s2),dim=1).squeeze(1)\n", + "class StandardizedDatasetGlobalSeparate(Dataset):\n", + " def __init__(self,sub,g1,s1,g2,s2): self.sub=sub; self.g1=g1; self.s1=s1; self.g2=g2; self.s2=s2\n", + " def __len__(self): return len(self.sub)\n", + " def __getitem__(self,i):\n", + " x,y=self.sub[i]\n", + " if len(x.shape)==1: x=x.unsqueeze(1)\n", + " return standardize_x_global_separate(x,self.g1,self.s1,self.g2,self.s2),y\n", + "def apply_global_standardization_separate(ds,g1,s1,g2,s2):\n", + " return StandardizedDatasetGlobalSeparate(ds,g1,s1,g2,s2)\n", + "global_mean_1=torch.tensor(-0.0006011285004206002,device=device)\n", + "global_std_1=torch.tensor(0.18902993202209473,device=device)\n", + "global_mean_2=torch.tensor(-0.00015002528380136937,device=device)\n", + "global_std_2=torch.tensor(0.6113553047180176,device=device)\n", + "kcat_model_path=\"model_weights/kcat_model.pkl\"\n", + "km_model_path=\"model_weights/km_model.pkl\"\n", + "if not (os.path.exists(kcat_model_path) and os.path.exists(km_model_path)):\n", + " # os.system(\"wget -q https://github.com/TKAI-LAB-Mali/RealKcat/raw/main/model_weights.zip -O model_weights.zip\")\n", + " os.system(\"wget -q https://huggingface.co/ssbio/CatRange/resolve/main/model_weights.zip -O model_weights.zip\")\n", + " os.system(\"unzip -o -q model_weights.zip\")\n", + "_ESM=None; _ALPH=None; _TOK=None; _CHEM=None\n", + "def _get_models():\n", + " global _ESM,_ALPH,_TOK,_CHEM\n", + " if _ESM is None or _ALPH is None:\n", + " _ESM,_ALPH=load_esm2_model(device,verbose=False)\n", + " if _TOK is None or _CHEM is None:\n", + " _TOK=AutoTokenizer.from_pretrained('seyonec/PubChem10M_SMILES_BPE_450k')\n", + " _CHEM=AutoModel.from_pretrained('seyonec/PubChem10M_SMILES_BPE_450k'); _CHEM.eval().to(device)\n", + " return _ESM,_ALPH,_TOK,_CHEM\n", + "class KcatInference:\n", + " def __init__(self,model_path,device=None,verbose=True):\n", + " self.device=device if device else device\n", + " self.model=joblib.load(model_path); self.verbose=verbose\n", + " self.X_test_tensor=None; self.y1_test_tensor=None; self.keep_local=[]\n", + " def load_data_from_pairs(self,pairs):\n", + " embs=[]; keep=[]\n", + " esm_model,alphabet,tok,chem=_get_models(); bc=alphabet.get_batch_converter()\n", + " if self.verbose: print(\"Models loaded. Embedding sequences and substrates...\"); sys.stdout.flush()\n", + " for i,(seq,smi) in enumerate(pairs,1):\n", + " if not isinstance(seq,str) or not isinstance(smi,str): continue\n", + " if len(seq)>MAX_SEQ_LENGTH or len(seq)MAX_SMILES_LENGTH or inp['input_ids'].shape[1]1: es=es.flatten()\n", + " if cs.dim()>1: cs=cs.flatten()\n", + " embs.append(torch.cat((es,cs))); keep.append(i-1)\n", + " if not embs:\n", + " self.X_test_tensor=None; self.y1_test_tensor=None; self.keep_local=[]\n", + " return\n", + " self.X_test_tensor=torch.stack(embs).to(device); self.y1_test_tensor=torch.zeros(len(embs),dtype=torch.long).to(device); self.keep_local=keep\n", + " def standardize_test_data(self,g1,s1,g2,s2):\n", + " self.test_dataset_std=apply_global_standardization_separate(TensorDataset(self.X_test_tensor,self.y1_test_tensor),g1,s1,g2,s2) if self.X_test_tensor is not None else None\n", + " def convert_to_numpy(self):\n", + " if self.test_dataset_std is None: return None,None,[]\n", + " X,y=dataset_to_tensors(self.test_dataset_std); return X.cpu().numpy(),y.cpu().numpy(),self.keep_local\n", + " def predict(self,X): return self.model.predict(X)\n", + " def display_prediction_ranges_kcat(self,preds,cr):\n", + " for i,p in enumerate(preds):\n", + " if p is None or p==\"skipped\": print(f\"Sample {i+1}: skipped due to excessive length\")\n", + " else: print(f\"Sample {i+1}: Predicted Class = {p}, kcat range = [{format_sci(cr[p]['low'])}, {format_sci(cr[p]['high'])}]\")\n", + " def display_prediction_ranges_km(self,preds,cr):\n", + " for i,p in enumerate(preds):\n", + " if p is None or p==\"skipped\": print(f\"Sample {i+1}: skipped due to excessive length\")\n", + " else: print(f\"Sample {i+1}: Predicted Class = {p}, km range = [{format_sci(cr[p]['low'])}, {format_sci(cr[p]['high'])}]\")\n", + "pairs_all=pairs\n", + "valid=[i for i,(s,m) in enumerate(pairs_all) if isinstance(s,str) and isinstance(m,str) and len(s)<=MAX_SEQ_LENGTH and len(m)<=MAX_SMILES_LENGTH]\n", + "if not valid:\n", + " df[\"Predicted_Kcat_low\"]=\"skipped\"; df[\"Predicted_Kcat_high\"]=\"skipped\"; df[\"Predicted_KM_low\"]=\"skipped\"; df[\"Predicted_KM_high\"]=\"skipped\"\n", + " df.to_csv(\"inference_results.csv\",index=False); print(\"Inference complete. Saved inference_results.csv\")\n", + " if MODE in (\"Bulk\",\"Bulk-large\") and IS_COLAB: _cf.download(\"inference_results.csv\")\n", + " sys.exit(0)\n", + "def run_batch(idxs):\n", + " b=[pairs_all[i] for i in idxs]\n", + " inf=KcatInference(model_path=kcat_model_path,device=device,verbose=False)\n", + " inf.load_data_from_pairs(b)\n", + " if not inf.keep_local:\n", + " return [],[],[]\n", + " inf.standardize_test_data(global_mean_1,global_std_1,global_mean_2,global_std_2)\n", + " X,_,keep_local=inf.convert_to_numpy()\n", + " yk=KcatInference(model_path=kcat_model_path,device=device,verbose=False).predict(X)\n", + " ym=KcatInference(model_path=km_model_path,device=device,verbose=False).predict(X)\n", + " del inf, X; gc.collect()\n", + " return yk,ym,keep_local\n", + "N=len(df)\n", + "kcat_low_full=['skipped']*N; kcat_high_full=['skipped']*N; kcat_low_m1=['skipped']*N; kcat_high_p1=['skipped']*N\n", + "km_low_full=['skipped']*N; km_high_full=['skipped']*N; km_low_m1=['skipped']*N; km_high_p1=['skipped']*N\n", + "max_kcat_c=max(class_ranges_kcat.keys()); max_km_c=max(class_ranges_km.keys())\n", + "if MODE==\"Bulk-large\":\n", + " total_batches = math.ceil(len(valid)/BATCH_SIZE)\n", + " for b in range(0, len(valid), BATCH_SIZE):\n", + " idxs=valid[b:b+BATCH_SIZE]; yk,ym,keep=run_batch(idxs)\n", + " if not keep:\n", + " continue\n", + " for j,k in enumerate(keep):\n", + " i0=idxs[k]; ck=int(yk[j]); cm=int(ym[j])\n", + " kcat_low_full[i0]=class_ranges_kcat[ck][\"low\"]; kcat_high_full[i0]=class_ranges_kcat[ck][\"high\"]\n", + " kcat_low_m1[i0]=class_ranges_kcat[max(ck-1,0)][\"low\"]; kcat_high_p1[i0]=class_ranges_kcat[min(ck+1,max_kcat_c)][\"high\"]\n", + " km_low_full[i0]=class_ranges_km[cm][\"low\"]; km_high_full[i0]=class_ranges_km[cm][\"high\"]\n", + " km_low_m1[i0]=class_ranges_km[max(cm-1,0)][\"low\"]; km_high_p1[i0]=class_ranges_km[min(cm+1,max_km_c)][\"high\"]\n", + " gc.collect(); sys.stdout.flush()\n", + "else:\n", + " yk,ym,keep=run_batch(valid)\n", + " if keep:\n", + " for j,k in enumerate(keep):\n", + " i0=valid[k]; ck=int(yk[j]); cm=int(ym[j])\n", + " kcat_low_full[i0]=class_ranges_kcat[ck][\"low\"]; kcat_high_full[i0]=class_ranges_kcat[ck][\"high\"]\n", + " kcat_low_m1[i0]=class_ranges_kcat[max(ck-1,0)][\"low\"]; kcat_high_p1[i0]=class_ranges_kcat[min(ck+1,max_kcat_c)][\"high\"]\n", + " km_low_full[i0]=class_ranges_km[cm][\"low\"]; km_high_full[i0]=class_ranges_km[cm][\"high\"]\n", + " km_low_m1[i0]=class_ranges_km[max(cm-1,0)][\"low\"]; km_high_p1[i0]=class_ranges_km[min(cm+1,max_km_c)][\"high\"]\n", + "df['Predicted_Kcat_low']=kcat_low_full\n", + "df['Predicted_Kcat_high']=kcat_high_full\n", + "df['Predicted_Kcat_low (-1 class error)']=kcat_low_m1\n", + "df['Predicted_Kcat_high (+1 class error)']=kcat_high_p1\n", + "df['Predicted_KM_low']=km_low_full\n", + "df['Predicted_KM_high']=km_high_full\n", + "df['Predicted_KM_low (-1 class error)']=km_low_m1\n", + "df['Predicted_KM_high (+1 class error)']=km_high_p1\n", + "df.to_csv(\"inference_results.csv\",index=False)\n", + "print(\"Inference complete. Saved inference_results.csv\"); sys.stdout.flush()\n", + "PY\n", + " then\n", + " cat /tmp/catrange_binary_stderr.log\n", + " exit 1\n", + " fi\n", + "if [ -n \"${CLEAN_SCREENED_CSV:-}\" ] && [ -f \"${CLEAN_SCREENED_CSV}\" ] && [ -n \"${CLEAN_STANDALONE_SCRIPT:-}\" ] && [ -f \"${CLEAN_STANDALONE_SCRIPT}\" ]; then\n", + " echo \"[CLEAN] Merging EC annotations back into inference_results.csv...\"\n", + " python3 \"${CLEAN_STANDALONE_SCRIPT}\" --work-dir \"${CLEAN_WORK_DIR:-./.clean_runtime}\" merge --screened-csv \"${CLEAN_SCREENED_CSV}\" --catrange-output-csv \"inference_results.csv\" --output-csv \"${CLEAN_MERGED_OUTPUT_CSV:-final_inference_results.csv}\"\n", + " mv \"${CLEAN_MERGED_OUTPUT_CSV:-final_inference_results.csv}\" \"inference_results.csv\"\n", + "fi\n", + "\n", + "fi\n", + "\n", + "python3 - <<'PY'\n", + "from pathlib import Path\n", + "\n", + "import math\n", + "import pandas as pd\n", + "\n", + "results_path = Path(\"inference_results.csv\")\n", + "if not results_path.exists():\n", + " raise SystemExit(0)\n", + "\n", + "df = pd.read_csv(results_path)\n", + "df.to_csv(\"inference_results_detailed.csv\", index=False)\n", + "\n", + "def as_float(value):\n", + " try:\n", + " if pd.isna(value):\n", + " return None\n", + " if isinstance(value, str) and value.startswith(\"skipped\"):\n", + " return None\n", + " return float(value)\n", + " except Exception:\n", + " return None\n", + "\n", + "def format_number(value):\n", + " if value is None or (isinstance(value, float) and math.isnan(value)):\n", + " return \"\"\n", + " return f\"{value:.2e}\"\n", + "\n", + "def format_range(low, high, unit):\n", + " low_value = as_float(low)\n", + " high_value = as_float(high)\n", + " if low_value is None or high_value is None:\n", + " return \"\"\n", + " return f\"[{format_number(low_value)}, {format_number(high_value)}] {unit}\"\n", + "\n", + "def enzyme_screen_result(status):\n", + " text = str(status).strip().lower()\n", + " if text == \"enzyme\":\n", + " return \"Yes\"\n", + " if text == \"non_enzyme_low_confidence\":\n", + " return \"No\"\n", + " if text == \"no_prediction\":\n", + " return \"No confident EC assignment\"\n", + " if text == \"empty_sequence\":\n", + " return \"Sequence missing\"\n", + " return \"Unavailable\"\n", + "\n", + "def pipeline_note(row):\n", + " raw_value = str(row.get(\"Predicted_Kcat_low\", \"\")).strip()\n", + " if not raw_value or raw_value.lower() == \"nan\":\n", + " return \"Prediction unavailable\"\n", + " if raw_value == \"skipped_non_enzyme\":\n", + " return \"catrange was not run because CLEAN did not classify this sequence as an enzyme\"\n", + " if raw_value == \"skipped_clean_no_prediction\":\n", + " return \"catrange was not run because CLEAN did not return a confident EC assignment\"\n", + " if raw_value == \"skipped_empty_sequence\":\n", + " return \"catrange was not run because the sequence was missing\"\n", + " if raw_value.startswith(\"skipped\"):\n", + " return \"catrange was not run because the input was outside the supported limits\"\n", + " return \"catrange prediction completed\"\n", + "\n", + "def additional_ec_candidates(row):\n", + " top_ec = str(row.get(\"clean_top_ec_number\", \"\")).strip()\n", + " all_ec = str(row.get(\"clean_all_ec_numbers\", \"\")).strip()\n", + " if not all_ec or all_ec.lower() == \"nan\":\n", + " return \"\"\n", + " ec_list = [item.strip() for item in all_ec.split(\";\") if item.strip()]\n", + " filtered = [item for item in ec_list if item != top_ec]\n", + " return \"; \".join(filtered)\n", + "\n", + "\n", + "# final_df = pd.DataFrame(\n", + "# {\n", + "# \"Input row\": df.get(\"clean_row_id\", pd.Series(range(len(df)))),\n", + "# \"Protein sequence\": df.get(\"sequence\", pd.Series([\"\"] * len(df))),\n", + "# \"Substrate (Isomeric SMILES)\": df.get(\"Isomeric SMILES\", pd.Series([\"\"] * len(df))),\n", + "# \"Classified as enzyme?\": df.get(\"clean_status\", pd.Series([\"\"] * len(df))).map(enzyme_screen_result),\n", + "# \"Predicted EC number\": df.get(\"clean_top_ec_number\", pd.Series([\"\"] * len(df))).fillna(\"\"),\n", + "# \"Other possible EC numbers\": df.apply(additional_ec_candidates, axis=1),\n", + "# \"Pipeline note\": df.apply(pipeline_note, axis=1),\n", + "# \"Predicted kcat range (s^-1)\": [\n", + "# format_range(low, high, \"s^-1\")\n", + "# for low, high in zip(\n", + "# df.get(\"Predicted_Kcat_low\", pd.Series([\"\"] * len(df))),\n", + "# df.get(\"Predicted_Kcat_high\", pd.Series([\"\"] * len(df))),\n", + "# )\n", + "# ],\n", + "# \"Predicted kcat uncertainty range (s^-1)\": [\n", + "# format_range(low, high, \"s^-1\")\n", + "# for low, high in zip(\n", + "# df.get(\"Predicted_Kcat_low (-1 class error)\", pd.Series([\"\"] * len(df))),\n", + "# df.get(\"Predicted_Kcat_high (+1 class error)\", pd.Series([\"\"] * len(df))),\n", + "# )\n", + "# ],\n", + "# \"Predicted KM range (M)\": [\n", + "# format_range(low, high, \"M\")\n", + "# for low, high in zip(\n", + "# df.get(\"Predicted_KM_low\", pd.Series([\"\"] * len(df))),\n", + "# df.get(\"Predicted_KM_high\", pd.Series([\"\"] * len(df))),\n", + "# )\n", + "# ],\n", + "# \"Predicted KM uncertainty range (M)\": [\n", + "# format_range(low, high, \"M\")\n", + "# for low, high in zip(\n", + "# df.get(\"Predicted_KM_low (-1 class error)\", pd.Series([\"\"] * len(df))),\n", + "# df.get(\"Predicted_KM_high (+1 class error)\", pd.Series([\"\"] * len(df))),\n", + "# )\n", + "# ],\n", + "# }\n", + "# )\n", + "\n", + "# Keep ALL original/input columns first\n", + "final_df = df.copy()\n", + "\n", + "# Add user-facing summary columns without dropping existing ones\n", + "final_df[\"Input row\"] = df.get(\"clean_row_id\", pd.Series(range(len(df))))\n", + "final_df[\"Protein sequence\"] = df.get(\"sequence\", pd.Series([\"\"] * len(df)))\n", + "final_df[\"Substrate (Isomeric SMILES)\"] = df.get(\"Isomeric SMILES\", pd.Series([\"\"] * len(df)))\n", + "final_df[\"Classified as enzyme?\"] = df.get(\"clean_status\", pd.Series([\"\"] * len(df))).map(enzyme_screen_result)\n", + "final_df[\"Predicted EC number\"] = df.get(\"clean_top_ec_number\", pd.Series([\"\"] * len(df))).fillna(\"\")\n", + "final_df[\"Other possible EC numbers\"] = df.apply(additional_ec_candidates, axis=1)\n", + "final_df[\"Pipeline note\"] = df.apply(pipeline_note, axis=1)\n", + "\n", + "final_df[\"Predicted kcat range (s^-1)\"] = [\n", + " format_range(low, high, \"s^-1\")\n", + " for low, high in zip(\n", + " df.get(\"Predicted_Kcat_low\", pd.Series([\"\"] * len(df))),\n", + " df.get(\"Predicted_Kcat_high\", pd.Series([\"\"] * len(df))),\n", + " )\n", + "]\n", + "\n", + "final_df[\"Predicted kcat uncertainty range (s^-1)\"] = [\n", + " format_range(low, high, \"s^-1\")\n", + " for low, high in zip(\n", + " df.get(\"Predicted_Kcat_low (-1 class error)\", pd.Series([\"\"] * len(df))),\n", + " df.get(\"Predicted_Kcat_high (+1 class error)\", pd.Series([\"\"] * len(df))),\n", + " )\n", + "]\n", + "\n", + "final_df[\"Predicted KM range (M)\"] = [\n", + " format_range(low, high, \"M\")\n", + " for low, high in zip(\n", + " df.get(\"Predicted_KM_low\", pd.Series([\"\"] * len(df))),\n", + " df.get(\"Predicted_KM_high\", pd.Series([\"\"] * len(df))),\n", + " )\n", + "]\n", + "\n", + "final_df[\"Predicted KM uncertainty range (M)\"] = [\n", + " format_range(low, high, \"M\")\n", + " for low, high in zip(\n", + " df.get(\"Predicted_KM_low (-1 class error)\", pd.Series([\"\"] * len(df))),\n", + " df.get(\"Predicted_KM_high (+1 class error)\", pd.Series([\"\"] * len(df))),\n", + " )\n", + "]\n", + "\n", + "final_df.to_csv(results_path, index=False)\n", + "print(\"[result] Saved user-facing inference_results.csv\")\n", + "print(\"[result] Saved inference_results_detailed.csv with the original technical columns\")\n", + "PY\n" + ], + "metadata": { + "colab": { + "base_uri": "https://localhost:8080/" + }, + "cellView": "form", + "id": "YYPHkhPUK-lC", + "outputId": "b573ff97-454b-4636-eb94-1642f4e0a8a4" + }, + "execution_count": 17, + "outputs": [ + { + "output_type": "stream", + "name": "stdout", + "text": [ + "[info] MODE=Demo MUTATION_MODE=Mechanistic Mutation-Aware (default) CSV_PATH=/content/infer_input.csv BATCH_SIZE=20 CLEAN_THRESHOLD=0.5\n", + "[run] Running CLEAN enzyme screening on CPU\n", + "[run] Screening 4 sequence(s) with CLEAN\n", + "[result] CLEAN classified 2 / 4 sequence(s) as enzyme-like.\n", + "[CLEAN] Preparing the CLEAN runtime...\n", + "[CLEAN] Running enzyme screening before catrange...\n", + "[CLEAN] 2 / 4 row(s) were classified as enzyme-like.\n", + "[catrange] Running Mechanistic Mutation-Aware mode (recommended, ESM-C)...\n", + "[setup] Installing system deps for Python 3.12โ€ฆ\n", + "[setup] Installing Python depsโ€ฆ\n", + "[run] Starting mechanistic inferenceโ€ฆ MODE=Demo CSV_PATH=/content/clean_catrange_ready.csv BATCH_SIZE=20 ENCODER=esmc ALLOW_ENCODER_MISMATCH=1\n", + "[run] catrange will run on CPU\n", + "Preparing catrange models and embeddings...\n", + "Inference complete. Saved inference_results.csv\n", + "[result] Saved user-facing inference_results.csv\n", + "[result] Saved inference_results_detailed.csv with the original technical columns\n" + ] + } + ] + }, + { + "cell_type": "code", + "source": [ + "#@title 3. Review the EC and kinetics results\n", + "\n", + "from pathlib import Path\n", + "\n", + "import pandas as pd\n", + "from IPython.display import display\n", + "\n", + "results_path = Path(\"inference_results.csv\")\n", + "if not results_path.exists():\n", + " raise FileNotFoundError(\"inference_results.csv was not found. Run the pipeline cell first.\")\n", + "\n", + "df = pd.read_csv(results_path)\n", + "print(f\"Final results rows: {len(df)}\")\n", + "\n", + "if \"Classified as enzyme?\" in df.columns:\n", + " print(\"\\nEnzyme classification summary:\")\n", + " print(df[\"Classified as enzyme?\"].fillna(\"missing\").value_counts(dropna=False).to_string())\n", + "\n", + "summary_rows = []\n", + "if \"Classified as enzyme?\" in df.columns:\n", + " summary_rows.append(\n", + " {\n", + " \"metric\": \"Rows classified as enzyme\",\n", + " \"value\": int(df[\"Classified as enzyme?\"].eq(\"Yes\").sum()),\n", + " }\n", + " )\n", + "if \"Pipeline note\" in df.columns:\n", + " summary_rows.append(\n", + " {\n", + " \"metric\": \"Rows with catrange kinetics predictions\",\n", + " \"value\": int(df[\"Pipeline note\"].eq(\"catrange prediction completed\").sum()),\n", + " }\n", + " )\n", + "if summary_rows:\n", + " print(\"\\nRun summary:\")\n", + " display(pd.DataFrame(summary_rows))\n", + "\n", + "print(\"\\nKey columns:\")\n", + "print(\"- Classified as enzyme?: whether CLEAN screened the sequence as enzyme-like before catrange\")\n", + "print(\"- Predicted EC number: top EC number suggested by CLEAN\")\n", + "print(\"- Predicted kcat range (s^-1): catrange-predicted turnover range\")\n", + "print(\"- Predicted kcat uncertainty range (s^-1): wider range spanning one class lower to one class higher\")\n", + "print(\"- Predicted KM range (M): catrange-predicted substrate affinity range\")\n", + "print(\"- Predicted KM uncertainty range (M): wider range spanning one class lower to one class higher\")\n", + "print(\"- inference_results_detailed.csv includes the full technical output, including CLEAN support scores\")\n", + "\n", + "preview_columns = [\n", + " column\n", + " for column in [\n", + " \"Input row\",\n", + " \"Protein sequence\",\n", + " \"Substrate (Isomeric SMILES)\",\n", + " \"Classified as enzyme?\",\n", + " \"Predicted EC number\",\n", + " \"Other possible EC numbers\",\n", + " \"Pipeline note\",\n", + " \"Predicted kcat range (s^-1)\",\n", + " \"Predicted kcat uncertainty range (s^-1)\",\n", + " \"Predicted KM range (M)\",\n", + " \"Predicted KM uncertainty range (M)\",\n", + " ]\n", + " if column in df.columns\n", + "]\n", + "\n", + "print(\"\\nPreview:\")\n", + "if len(df) == 1 and preview_columns:\n", + " display(df.loc[:, preview_columns].T.rename(columns={df.index[0]: \"value\"}))\n", + "elif preview_columns:\n", + " display(df.loc[:, preview_columns].head(min(10, len(df))))\n", + "else:\n", + " display(df.head(min(10, len(df))))\n" + ], + "metadata": { + "cellView": "form", + "id": "KtyVZf5ra1As", + "colab": { + "base_uri": "https://localhost:8080/", + "height": 678 + }, + "outputId": "516ecc0d-16db-40c9-9c23-ee14e2327e1f" + }, + "execution_count": 18, + "outputs": [ + { + "output_type": "stream", + "name": "stdout", + "text": [ + "Final results rows: 2\n", + "\n", + "Enzyme classification summary:\n", + "Classified as enzyme?\n", + "Yes 2\n", + "\n", + "Run summary:\n" + ] + }, + { + "output_type": "display_data", + "data": { + "text/plain": [ + " metric value\n", + "0 Rows classified as enzyme 2\n", + "1 Rows with catrange kinetics predictions 2" + ], + "text/html": [ + "\n", + "
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Input rowProtein sequenceSubstrate (Isomeric SMILES)Classified as enzyme?Predicted EC numberOther possible EC numbersPipeline notePredicted kcat range (s^-1)Predicted kcat uncertainty range (s^-1)Predicted KM range (M)Predicted KM uncertainty range (M)
00MKVAVLGAAGGIGQALALLLKTQLPSGSELSLYDIAPVTPGVAVDL...C(C(=O)C(=O)O)C(=O)OYes1.1.1.37NaNcatrange prediction completed[1.00e+02, 1.00e+03] s^-1[1.00e+01, 1.00e+08] s^-1[1.00e-05, 1.00e-04] M[1.00e-14, 1.00e-03] M
11MGVEQILKRKTGVIVGEDVHNLFTYAKEHKFAIPAINVTSSSTAVA...C([C@H](C=O)O)OP(=O)(O)OYes4.1.2.13NaNcatrange prediction completed[1.00e+00, 1.00e+01] s^-1[1.00e-01, 1.00e+02] s^-1[1.00e-04, 1.00e-03] M[1.00e-05, 1.00e-02] M
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Download results\n", + "download_choice = \"Results only (inference_results.csv)\" #@param [\"Results only (inference_results.csv)\", \"All output files (zip)\"]\n", + "\n", + "from pathlib import Path\n", + "import zipfile\n", + "\n", + "runtime_root = Path(\"/content\") if Path(\"/content\").exists() else Path.cwd()\n", + "results_path = runtime_root / \"inference_results.csv\"\n", + "bundle_path = runtime_root / \"catrange_results_bundle.zip\"\n", + "candidate_files = [\n", + " results_path,\n", + " runtime_root / \"inference_results_detailed.csv\",\n", + " runtime_root / \"infer_input.csv\",\n", + " runtime_root / \"run_config.json\",\n", + " runtime_root / \"clean_screened.csv\",\n", + " runtime_root / \"clean_catrange_ready.csv\",\n", + "]\n", + "\n", + "if not results_path.exists():\n", + " raise FileNotFoundError(\"inference_results.csv was not found. Run the earlier cells first.\")\n", + "\n", + "existing_files = [path for path in candidate_files if path.exists()]\n", + "download_path = results_path\n", + "\n", + "if download_choice == \"All output files (zip)\":\n", + " with zipfile.ZipFile(bundle_path, \"w\", compression=zipfile.ZIP_DEFLATED) as archive:\n", + " for path in existing_files:\n", + " archive.write(path, arcname=path.name)\n", + " print(\"Created zip file with:\")\n", + " for path in existing_files:\n", + " print(f\"- {path.name}\")\n", + " print(f\"\\nSaved {bundle_path.name}\")\n", + " download_path = bundle_path\n", + "else:\n", + " print(f\"Ready to download {results_path.name}\")\n", + "\n", + "try:\n", + " from google.colab import files\n", + " files.download(str(download_path))\n", + "except Exception:\n", + " print(f\"Download is only automatic in Colab. The file is available at {download_path}.\")\n" + ], + "metadata": { + "cellView": "form", + "id": "7s6rZPqoXtGH", + "colab": { + "base_uri": "https://localhost:8080/", + "height": 34 + }, + "outputId": "4ceeea5b-95dc-4b4d-b3d1-7e9d573563be" + }, + "execution_count": 19, + "outputs": [ + { + "output_type": "stream", + "name": "stdout", + "text": [ + "Ready to download inference_results.csv\n" + ] + }, + { + "output_type": "display_data", + "data": { + "text/plain": [ + "" + ], + "application/javascript": [ + "\n", + " async function download(id, filename, size) {\n", + " if (!google.colab.kernel.accessAllowed) {\n", + " return;\n", + " }\n", + " const div = document.createElement('div');\n", + " const label = document.createElement('label');\n", + " label.textContent = `Downloading \"${filename}\": `;\n", + " div.appendChild(label);\n", + " const progress = document.createElement('progress');\n", + " progress.max = size;\n", + " div.appendChild(progress);\n", + " document.body.appendChild(div);\n", + "\n", + " const buffers = [];\n", + " let downloaded = 0;\n", + "\n", + " const channel = await google.colab.kernel.comms.open(id);\n", + " // Send a message to notify the kernel that we're ready.\n", + " channel.send({})\n", + "\n", + " for await (const message of channel.messages) {\n", + " // Send a message to notify the kernel that we're ready.\n", + " channel.send({})\n", + " if (message.buffers) {\n", + " for (const buffer of message.buffers) {\n", + " buffers.push(buffer);\n", + " downloaded += buffer.byteLength;\n", + " progress.value = downloaded;\n", + " }\n", + " }\n", + " }\n", + " const blob = new Blob(buffers, {type: 'application/binary'});\n", + " const a = document.createElement('a');\n", + " a.href = window.URL.createObjectURL(blob);\n", + " a.download = filename;\n", + " div.appendChild(a);\n", + " a.click();\n", + " div.remove();\n", + " }\n", + " " + ] + }, + "metadata": {} + }, + { + "output_type": "display_data", + "data": { + "text/plain": [ + "" + ], + "application/javascript": [ + "download(\"download_68566192-23cc-4a8e-b292-727bd8e4fbe4\", \"inference_results.csv\", 2696)" + ] + }, + "metadata": {} + } + ] + } + ] +} \ No newline at end of file diff --git a/models/CatRange/README.md b/models/CatRange/README.md new file mode 100644 index 00000000..a21fbf65 --- /dev/null +++ b/models/CatRange/README.md @@ -0,0 +1,184 @@ +## Quick Inference (Colab): [![Open in Colab](https://colab.research.google.com/assets/colab-badge.svg)](https://colab.research.google.com/github/ssbio/CatRange/blob/main/CatRange_Inference_Interface.ipynb) +For interactive inference from **raw enzyme sequence + Isomeric SMILES** โ€” no local install required: The CatRange inference notebook handles embedding generation, model loading, and prediction end-to-end. Simply connect to a Colab runtime and follow the instructions. +--- + +# CatRange (RealKcat): Robust Prediction of Enzyme Variant Kinetic Ranges + +**CatRange** is a machine-learning pipeline for predicting enzyme kinetic parameters โ€” kcat (catalytic constant) and KM (Michaelis constant) โ€” from curated enzymeโ€“substrate data. It combines protein-language-model embeddings with XGBoost classification to predict **log-scale kinetic ranges** rather than brittle point estimates. + +The curated enzyme-kinetics database supporting CatRange is now referred to as **CatLog**. CatLog is intended to be periodically refreshed by an agentic curation pipeline so benchmark folds, metadata, and future releases can trace back to a living data resource. + +--- + + +[![Python 3.9+](https://img.shields.io/badge/Python-3.9+-blue.svg)](https://www.python.org/downloads/) +[![PyTorch 2.0+](https://img.shields.io/badge/PyTorch-2.0+-red.svg)](https://pytorch.org/) +[![XGBoost 2.0+](https://img.shields.io/badge/XGBoost-2.0+-green.svg)](https://xgboost.readthedocs.io/) +[![License: MIT](https://img.shields.io/badge/License-MIT-yellow.svg)](LICENSE) +[![Status: Reproducible](https://img.shields.io/badge/Status-Reproducible-brightgreen.svg)](#reproducibility) + + +# CatRange + +Publication repository for **CatRange Enables Robust Prediction of Enzyme +Variant Kinetic Regimes**. + +This repository is organized around the manuscript scope: CatLog-27k curation, +the CatRange XGBoost kinetic-regime classifier, mutation-aware catalytic-site +alanine evaluation, retrained comparator benchmarks, feature ablations, and +user inference from protein sequence plus substrate SMILES. + +## What Is Included + +```text +catrange_model/ Full CatRange training and prediction code +data/ CatLog/CatRange raw tables and metadata +results/catrange/ CatRange CV, OOD, holdout, and no-synthetic outputs +results/external_benchmarks/ Retrained CatPred/DLKcat/UniKP/EITLEM outputs +benchmarks/retrained_comparators/ Scripts for retraining/evaluating comparators +ablation/ Full-vs-sequence-vs-substrate ablation scripts/results +figures/ Benchmark figure source/output files +manuscript/ Manuscript and SI PDFs plus submitted figures +inference/ CatRange-only user inference utilities +notebooks/ Three curated manuscript/inference notebooks +envs/ Reproducible conda environment files +``` + +## Conda Environments + +Create the recommended GPU environments: + +```bash +bash scripts/env/create_conda_envs.sh all +``` + +The environments are intentionally split: + +```text +catrange-notebooks-gpu notebooks, CatRange training/evaluation, figures +catrange-esmc-gpu ESM-C protein embeddings +catrange-chemberta-gpu ChemBERTa SMILES embeddings +catrange-cpu-figures CPU-only fallback for figure/table work +``` + +This split avoids the ESM-C and ChemBERTa/Transformers conflicts seen in a +single combined environment. See `envs/README.md` for kernel registration and +verification commands. + +## Manuscript-Matched Scope + +Included as first-class materials: + +- CatRange kcat and KM regime classification with ESM-C/ChemBERTa features. +- ESM-2 comparison configs. +- SMOTE, hard-example reweighting, fold-level training, holdout, OOD, sequence-identity, and PafA evaluation code. +- CatPred, DLKcat, UniKP, and EITLEM-Kinetics retraining/evaluation scripts and benchmark outputs. +- Ablations from SI Fig. S4: full paired representation vs sequence-only vs substrate-only, plus no-synthetic-variant CatRange outputs. + + +## Train CatRange + +```bash +cd catrange_model +python3 -m pip install --no-deps -e . + +PYTHONPATH=. python scripts/cv_train.py --config configs/kcat_esmc.yaml --device cuda +PYTHONPATH=. python scripts/cv_train.py --config configs/km_esmc.yaml --device cuda +``` + +The primary manuscript configs are: + +```text +catrange_model/configs/kcat_esmc.yaml +catrange_model/configs/km_esmc.yaml +``` + +Alternative ESM-2 comparison configs are also included: + +```text +catrange_model/configs/kcat_esm2.yaml +catrange_model/configs/km_esm2.yaml +``` + +## Retrained Benchmarks + +The manuscript states that CatPred, DLKcat, UniKP, and EITLEM-Kinetics were +retrained using matched CatRange fivefold partitions. The scripts for that +workflow are in: + +```text +benchmarks/retrained_comparators/ +``` + +The benchmark outputs currently included are in: + +```text +results/external_benchmarks/ +results/benchmark_summary_metrics.csv +results/benchmark_fold_metrics.csv +``` + +Large comparator caches/checkpoints are excluded from git. + +## Ablations + +The manuscript ablations are in: + +```text +ablation/ +``` + +This includes training/plotting scripts and completed kcat/KM outputs for: + +- full CatRange paired enzyme-substrate representation; +- sequence-only; +- substrate-only. + +The no-synthetic-variant CatRange outputs are in: + +```text +results/catrange/no_synthetic_kcat_esmc/ +``` + + +## User Inference + +Open: + +```text +notebooks/00_CatRange_Data_Figures_Benchmarks_Inference.ipynb +``` + +The notebook supports: + +- demo mode; +- interactive single sequence/SMILES input; +- batch CSV mode with `sequence` and `smiles` columns. + +It generates ESM-C protein embeddings and ChemBERTa substrate embeddings before +running CatRange. The trained XGBoost binaries are too large for ordinary +GitHub tracking, so place downloaded models in: + +```text +inference/models/ +``` + +Expected model names: + +```text +inference/models/kcat_esmc_FINAL.pkl +inference/models/km_esmc_FINAL.pkl +``` + +Small standardization-stat files are included when available. + +## Data + +The `data/raw/` folder contains the CatLog/CatRange raw and curated input +tables copied from the manuscript CatRange workspace, including BRENDA/SABIO +extracts, curated WT/MD tables, PafA data, OOD anchor data, and substrate +SMILES mappings. + +## Citation + +Please cite the CatRange manuscript when using this code or data. diff --git a/models/CatRange/ablation/README.md b/models/CatRange/ablation/README.md new file mode 100644 index 00000000..dea50ca6 --- /dev/null +++ b/models/CatRange/ablation/README.md @@ -0,0 +1,96 @@ +# CatRange Feature Ablation Study + +This folder runs a CatRange-only ablation study without editing the main +`CatRange` repository. + +The study compares these feature modes for both kcat and KM: + +- `Full CatRange`: ESM-C sequence embedding plus substrate/auxiliary features +- `Sequence only`: first `1152` ESM-C columns only +- `Substrate only`: columns after the ESM-C block only + +The split point is read from `CatRange/configs/kcat_esmc.yaml`: + +```yaml +embedding: + feature_split: 1152 +``` + +## Run kcat From Start To Finish + +From `/work/ssbio/aosinuga2/Python_work`: + +```bash +/work/ssbio/aosinuga2/envs/CatRange_env_gpu/bin/python \ + CatRange_Ablation_Study/train_catrange_ablation.py \ + --catrange-root CatRange \ + --config CatRange/configs/kcat_esmc.yaml \ + --output-dir CatRange_Ablation_Study/runs/kcat_esmc_ablation \ + --device cuda + +/work/ssbio/aosinuga2/envs/CatRange_env_gpu/bin/python \ + CatRange_Ablation_Study/plot_ablation_results.py \ + --results-dir CatRange_Ablation_Study/runs/kcat_esmc_ablation \ + --dpi 600 +``` + +## Run KM From Start To Finish + +From `/work/ssbio/aosinuga2/Python_work`: + +```bash +/work/ssbio/aosinuga2/envs/CatRange_env_gpu/bin/python \ + CatRange_Ablation_Study/train_catrange_ablation.py \ + --catrange-root CatRange \ + --config CatRange/configs/km_esmc.yaml \ + --output-dir CatRange_Ablation_Study/runs/km_esmc_ablation \ + --device cuda \ + --feature-mode sequence \ + --feature-mode substrate + +/work/ssbio/aosinuga2/envs/CatRange_env_gpu/bin/python \ + CatRange_Ablation_Study/plot_ablation_results.py \ + --results-dir CatRange_Ablation_Study/runs/km_esmc_ablation \ + --parameter km \ + --dpi 600 +``` + +For a quick smoke test, run only the first fold: + +```bash +/work/ssbio/aosinuga2/envs/CatRange_env_gpu/bin/python \ + CatRange_Ablation_Study/train_catrange_ablation.py \ + --catrange-root CatRange \ + --config CatRange/configs/kcat_esmc.yaml \ + --output-dir CatRange_Ablation_Study/runs/smoke_kcat_esmc_ablation \ + --device cpu \ + --max-folds 1 \ + --skip-hnm +``` + +## Outputs + +The full run writes: + +- `runs/kcat_esmc_ablation/full/fold_metrics.csv` +- `runs/kcat_esmc_ablation/sequence/fold_metrics.csv` +- `runs/kcat_esmc_ablation/substrate/fold_metrics.csv` +- `runs/kcat_esmc_ablation/all_fold_metrics.csv` +- `runs/kcat_esmc_ablation/all_summary_metrics.csv` +- `runs/kcat_esmc_ablation/ablation_summary_mean_pm_std.csv` +- `runs/kcat_esmc_ablation/ablation_manifest.csv` +- `runs/kcat_esmc_ablation/figures/catrange_kcat_feature_ablation_metrics.png` +- `runs/km_esmc_ablation/figures/catrange_km_feature_ablation_metrics.png` + +## Interpretation + +Use the `Full CatRange` row as the reference. The `Sequence only` and +`Substrate only` rows quantify how much of the kcat binning performance comes +from enzyme sequence representation versus substrate/auxiliary information. + +The ablation follows the CatRange CV procedure: same seed, same WT/MD folds, +same negative relabelling logic, same SMOTE setting, same class weighting, and +same hard-negative mining unless `--skip-hnm` is used. In the completed +manuscript run, the `Full CatRange` baseline was imported from the existing +completed CatRange kcat ESM-C CV output, while `Sequence only` and +`Substrate only` were retrained in this ablation folder. diff --git a/models/CatRange/ablation/plot_ablation_results.py b/models/CatRange/ablation/plot_ablation_results.py new file mode 100644 index 00000000..b33c5a3c --- /dev/null +++ b/models/CatRange/ablation/plot_ablation_results.py @@ -0,0 +1,195 @@ +#!/usr/bin/env python3 +"""Plot CatRange feature ablation results.""" + +from __future__ import annotations + +import argparse +from pathlib import Path + +import matplotlib + +matplotlib.use("Agg") +import matplotlib.pyplot as plt +import numpy as np +import pandas as pd + + +MODE_ORDER = ["full", "sequence", "substrate"] +MODE_LABELS = { + "full": "Full CatRange", + "sequence": "Sequence only", + "substrate": "Substrate only", +} +MODE_COLORS = { + "full": "#000000", + "sequence": "#0072B2", + "substrate": "#E69F00", +} +MODE_HATCHES = { + "full": "", + "sequence": "///", + "substrate": "\\\\\\", +} +MODE_MARKERS = { + "full": "o", + "sequence": "s", + "substrate": "^", +} +MODE_LINESTYLES = { + "full": "-", + "sequence": "--", + "substrate": ":", +} +METRICS = ["accuracy", "e_accuracy", "mcc", "f1"] +METRIC_LABELS = { + "accuracy": "Accuracy", + "e_accuracy": "e-Accuracy", + "mcc": "MCC", + "f1": "F1", +} + + +def parse_args(): + parser = argparse.ArgumentParser(description="Create CatRange ablation figures.") + parser.add_argument("--results-dir", default="runs/kcat_esmc_ablation") + parser.add_argument("--parameter", choices=["kcat", "km"], default="kcat") + parser.add_argument("--include-fold-figure", action="store_true", help="Also plot fold-wise accuracy.") + parser.add_argument("--dpi", type=int, default=600) + return parser.parse_args() + + +def setup_style(): + plt.rcParams.update( + { + "font.family": "sans-serif", + "font.sans-serif": ["Arial", "Liberation Sans", "Nimbus Sans", "DejaVu Sans"], + "figure.facecolor": "white", + "axes.facecolor": "white", + "axes.edgecolor": "black", + "axes.linewidth": 2.0, + "xtick.color": "black", + "ytick.color": "black", + "axes.labelcolor": "black", + "text.color": "black", + "legend.frameon": False, + } + ) + + +def journal_axes(ax): + ax.spines["top"].set_visible(False) + ax.spines["right"].set_visible(False) + ax.spines["left"].set_color("black") + ax.spines["bottom"].set_color("black") + ax.spines["left"].set_linewidth(2.0) + ax.spines["bottom"].set_linewidth(2.0) + ax.tick_params(width=1.0, length=3, colors="black") + ax.grid(False) + return ax + + +def ordered_modes(values): + seen = set(values) + ordered = [mode for mode in MODE_ORDER if mode in seen] + ordered.extend(sorted(seen.difference(ordered))) + return ordered + + +def parameter_label(parameter: str) -> str: + return "k$_{cat}$" if parameter == "kcat" else "K$_M$" + + +def plot_metric_summary(summary_df: pd.DataFrame, figures_dir: Path, dpi: int, parameter: str): + modes = ordered_modes(summary_df["feature_mode"].dropna().unique()) + x = np.arange(len(METRICS), dtype=float) + width = min(0.24, 0.82 / max(len(modes), 1)) + + fig, ax = plt.subplots(figsize=(7.2, 4.8)) + for idx, mode in enumerate(modes): + mode_df = summary_df[summary_df["feature_mode"] == mode].set_index("metric") + means = [mode_df.loc[metric, "mean"] if metric in mode_df.index else np.nan for metric in METRICS] + stds = [mode_df.loc[metric, "std"] if metric in mode_df.index else 0.0 for metric in METRICS] + offsets = x + (idx - (len(modes) - 1) / 2.0) * width + bars = ax.bar( + offsets, + means, + width=width * 0.92, + yerr=stds, + capsize=3, + color=MODE_COLORS.get(mode, "#52606d"), + edgecolor="black", + hatch=MODE_HATCHES.get(mode, ""), + ecolor="black", + linewidth=0.8, + label=MODE_LABELS.get(mode, mode), + ) + for bar, mean, std in zip(bars, means, stds): + if pd.isna(mean): + continue + std = 0.0 if pd.isna(std) else float(std) + ax.text( + bar.get_x() + bar.get_width() / 2.0, + float(mean) + std + 0.025 + 0.005 * (idx % 2), + f"{float(mean):.2f}", + ha="center", + va="bottom", + fontsize=8, + clip_on=False, + ) + + ax.set_xticks(x) + ax.set_xticklabels([METRIC_LABELS[m] for m in METRICS], rotation=18, ha="right") + ax.set_ylabel(f"{parameter_label(parameter)} score") + ax.set_ylim(0.0, 1.08) + journal_axes(ax) + ax.legend(loc="upper center", ncol=len(modes), bbox_to_anchor=(0.5, 1.08), fontsize=9) + fig.tight_layout() + fig.savefig(figures_dir / f"catrange_{parameter}_feature_ablation_metrics.png", dpi=dpi, bbox_inches="tight") + plt.close(fig) + + +def plot_fold_lines(fold_df: pd.DataFrame, figures_dir: Path, dpi: int, parameter: str): + modes = ordered_modes(fold_df["feature_mode"].dropna().unique()) + fig, ax = plt.subplots(figsize=(6.4, 4.4)) + for mode in modes: + mode_df = fold_df[fold_df["feature_mode"] == mode].sort_values("fold") + ax.plot( + mode_df["fold"], + mode_df["accuracy"], + marker=MODE_MARKERS.get(mode, "o"), + linestyle=MODE_LINESTYLES.get(mode, "-"), + linewidth=1.8, + markersize=4.8, + color=MODE_COLORS.get(mode, "#52606d"), + label=MODE_LABELS.get(mode, mode), + ) + ax.set_xlabel("Fold") + ax.set_ylabel(f"{parameter_label(parameter)} accuracy") + ax.set_xticks(sorted(fold_df["fold"].dropna().unique())) + ax.set_ylim(0.0, 1.0) + journal_axes(ax) + ax.legend(loc="best", fontsize=9) + fig.tight_layout() + fig.savefig(figures_dir / f"catrange_{parameter}_feature_ablation_fold_accuracy.png", dpi=dpi, bbox_inches="tight") + plt.close(fig) + + +def main(): + args = parse_args() + setup_style() + results_dir = Path(args.results_dir).resolve() + figures_dir = results_dir / "figures" + figures_dir.mkdir(parents=True, exist_ok=True) + for stale in figures_dir.glob("*.png"): + stale.unlink() + + summary_df = pd.read_csv(results_dir / "all_summary_metrics.csv") + fold_df = pd.read_csv(results_dir / "all_fold_metrics.csv") + plot_metric_summary(summary_df, figures_dir, args.dpi, args.parameter) + if args.include_fold_figure: + plot_fold_lines(fold_df, figures_dir, args.dpi, args.parameter) + print(f"Wrote ablation figures to {figures_dir}") + + +if __name__ == "__main__": + main() diff --git a/models/CatRange/ablation/run_ablation.sh b/models/CatRange/ablation/run_ablation.sh new file mode 100644 index 00000000..442a42f0 --- /dev/null +++ b/models/CatRange/ablation/run_ablation.sh @@ -0,0 +1,18 @@ +#!/usr/bin/env bash +set -euo pipefail + +ROOT="/work/ssbio/aosinuga2/Python_work" +PY="${PY_CATRANGE:-/work/ssbio/aosinuga2/envs/CatRange_env_gpu/bin/python}" +OUT="${1:-$ROOT/CatRange_Ablation_Study/runs/kcat_esmc_ablation}" + +"$PY" "$ROOT/CatRange_Ablation_Study/train_catrange_ablation.py" \ + --catrange-root "$ROOT/CatRange" \ + --config "$ROOT/CatRange/configs/kcat_esmc.yaml" \ + --output-dir "$OUT" \ + --device auto + +"$PY" "$ROOT/CatRange_Ablation_Study/plot_ablation_results.py" \ + --results-dir "$OUT" \ + --dpi 600 + +echo "CatRange ablation complete: $OUT" diff --git a/models/CatRange/ablation/runs/kcat_esmc_ablation/ablation_manifest.csv b/models/CatRange/ablation/runs/kcat_esmc_ablation/ablation_manifest.csv new file mode 100644 index 00000000..3d6847f4 --- /dev/null +++ b/models/CatRange/ablation/runs/kcat_esmc_ablation/ablation_manifest.csv @@ -0,0 +1,4 @@ +parameter,feature_mode,source,note +kcat,full,/work/ssbio/aosinuga2/Python_work/CatRange/outputs/kcat_esmc/results/kcat_esmc_fold_metrics.csv,Existing completed full CatRange CV baseline +kcat,sequence,/work/ssbio/aosinuga2/Python_work/CatRange_Ablation_Study/runs/kcat_esmc_ablation/sequence/fold_metrics.csv,Retrained sequence-only ablation +kcat,substrate,/work/ssbio/aosinuga2/Python_work/CatRange_Ablation_Study/runs/kcat_esmc_ablation/substrate/fold_metrics.csv,Retrained substrate/auxiliary-only ablation diff --git a/models/CatRange/ablation/runs/kcat_esmc_ablation/ablation_summary_mean_pm_std.csv b/models/CatRange/ablation/runs/kcat_esmc_ablation/ablation_summary_mean_pm_std.csv new file mode 100644 index 00000000..7ea0feba --- /dev/null +++ b/models/CatRange/ablation/runs/kcat_esmc_ablation/ablation_summary_mean_pm_std.csv @@ -0,0 +1,4 @@ +parameter,feature_mode,accuracy,e_accuracy,mcc,f1,precision,recall,auc_pr +kcat,full,0.604 +/- 0.004,0.872 +/- 0.002,0.515 +/- 0.006,0.603 +/- 0.004,0.604 +/- 0.005,0.604 +/- 0.004,0.643 +/- 0.003 +kcat,sequence,0.538 +/- 0.006,0.861 +/- 0.003,0.433 +/- 0.007,0.537 +/- 0.006,0.539 +/- 0.005,0.538 +/- 0.006,0.585 +/- 0.009 +kcat,substrate,0.289 +/- 0.003,0.615 +/- 0.023,0.152 +/- 0.005,0.295 +/- 0.002,0.316 +/- 0.009,0.289 +/- 0.003,0.313 +/- 0.006 diff --git a/models/CatRange/ablation/runs/kcat_esmc_ablation/all_fold_metrics.csv b/models/CatRange/ablation/runs/kcat_esmc_ablation/all_fold_metrics.csv new file mode 100644 index 00000000..48605bda --- /dev/null +++ b/models/CatRange/ablation/runs/kcat_esmc_ablation/all_fold_metrics.csv @@ -0,0 +1,16 @@ +accuracy,precision,recall,f1,mcc,auc_pr,e_accuracy,n_samples,fold,feature_mode 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zEP7~Mh&!zFBxrkYBT>ngVwRt*h0%6#{~}8E8g~D7KB5y;ox*=>0c~m3)|NfFvDTx5 z#G#B~+7tVju0h5R6=SH@HDhL#C%1 z9CZqRB;Uo0bADvF?Jmg<>eB^2s9^hZI*Cl0`o(|+_ZJEhIhDL;E_7)0i>3636#Xf@Xuw(j#<5FMx+66VAAYS5bMVnlM?e4%aC1U#@k_Aruro-xb=wJQL zH3X8rYL#o+O8OGr125^jVR2fyq$@jK?=)0NU-%lrp= cfg["n_folds"] for sl in strat_labels]) + X_pos_valid = X_pos[valid_mask] + strat_valid = strat_labels[valid_mask] + valid_indices = cvt.np.where(valid_mask)[0] + + skf = cvt.StratifiedKFold(n_splits=cfg["n_folds"], shuffle=True, random_state=seed) + fold_rows = [] + + for fold, (train_idx_local, temp_idx_local) in enumerate( + skf.split(cvt.tensor_to_numpy(X_pos_valid), strat_valid), + start=1, + ): + if args.max_folds is not None and fold > args.max_folds: + break + + train_idx = valid_indices[train_idx_local] + temp_idx = valid_indices[temp_idx_local] + y_temp_np = cvt.tensor_to_numpy(y_pos[temp_idx]) + try: + val_sub, test_sub = cvt.train_test_split( + cvt.np.arange(len(y_temp_np)), + test_size=0.5, + random_state=seed, + stratify=y_temp_np, + ) + except ValueError: + val_sub, test_sub = cvt.train_test_split( + cvt.np.arange(len(y_temp_np)), + test_size=0.5, + random_state=seed, + ) + + val_idx = temp_idx[val_sub] + test_idx = temp_idx[test_sub] + + X_train_pos = X_pos[train_idx] + y_train_pos = y_pos[train_idx] + X_val_pos = X_pos[val_idx] + y_val_pos = y_pos[val_idx] + X_test_pos = X_pos[test_idx] + y_test_pos = y_pos[test_idx] + + X_train_pos = cvt.torch.cat([X_train_pos, X_wt_ctr_tr], dim=0) + y_train_pos = cvt.torch.cat([y_train_pos, y_wt_ctr_tr], dim=0) + X_val_pos = cvt.torch.cat([X_val_pos, X_wt_ctr_va], dim=0) + y_val_pos = cvt.torch.cat([y_val_pos, y_wt_ctr_va], dim=0) + + if has_pafa: + X_train_pos = cvt.torch.cat([X_train_pos, X_pafa_tr], dim=0) + y_train_pos = cvt.torch.cat([y_train_pos, y_pafa_tr], dim=0) + X_val_pos = cvt.torch.cat([X_val_pos, X_pafa_va], dim=0) + y_val_pos = cvt.torch.cat([y_val_pos, y_pafa_va], dim=0) + + pos_train_len = len(X_train_pos) + neg_train_len = len(X_neg_tr) + X_train = cvt.torch.cat([X_train_pos, X_neg_tr], dim=0) + y_train = cvt.torch.cat([y_train_pos, y_neg_tr], dim=0) + X_val = cvt.torch.cat([X_val_pos, X_neg_va], dim=0) + y_val = cvt.torch.cat([y_val_pos, y_neg_va], dim=0) + X_test = cvt.torch.cat([X_test_pos, X_neg_te], dim=0) + y_test = cvt.torch.cat([y_test_pos, y_neg_te], dim=0) + + X_train = _feature_block(X_train, split_dim, mode) + X_val = _feature_block(X_val, split_dim, mode) + X_test = _feature_block(X_test, split_dim, mode) + + if use_smote: + cvt.set_seed(seed) + X_train, y_train = cvt.apply_smote( + X_train, + y_train, + device=device, + seed=seed, + k_neighbors=cfg["smote_k_neighbors"], + ) + + X_train_np = cvt.tensor_to_numpy(X_train) + X_val_np = cvt.tensor_to_numpy(X_val) + X_test_np = cvt.tensor_to_numpy(X_test) + X_train_std, X_val_std, X_test_std, _, _ = _standardize_selected( + cvt.np, + X_train_np, + X_val_np, + X_test_np, + split_dim, + mode, + ) + y_train_np = cvt.tensor_to_numpy(y_train) + y_val_np = cvt.tensor_to_numpy(y_val) + y_test_np = cvt.tensor_to_numpy(y_test) + + unique_cls = cvt.np.unique(y_train_np) + cls_w = cvt.compute_class_weight("balanced", classes=unique_cls, y=y_train_np) + weight_map = {c: w for c, w in zip(unique_cls, cls_w)} + sample_weights = cvt.np.array([weight_map.get(int(label), 1.0) for label in y_train_np]) + val_weights = cvt.np.array([weight_map.get(int(label), 1.0) for label in y_val_np]) + + sample_weights[pos_train_len : pos_train_len + neg_train_len] *= cfg["class_imbalance_factor"] + pos_val_len = len(X_val_pos) + val_weights[pos_val_len : pos_val_len + len(X_neg_va)] *= cfg["class_imbalance_factor"] + + rng = cvt.np.random.default_rng(seed) + shuffle_idx = rng.permutation(len(y_train_np)) + X_train_std = X_train_std[shuffle_idx] + y_train_np = y_train_np[shuffle_idx] + sample_weights = sample_weights[shuffle_idx] + + params = { + **xgb_params, + "num_class": int(max(unique_cls)) + 1, + "early_stopping_rounds": cfg["early_stopping_rounds"], + } + model = cvt.xgb.XGBClassifier(**params) + model.fit( + X_train_std, + y_train_np, + sample_weight=sample_weights, + eval_set=[(X_train_std, y_train_np), (X_val_std, y_val_np)], + verbose=False, + ) + + if use_hnm: + model = cvt.apply_hard_negative_mining( + model, + X_train_std, + y_train_np, + X_val_std, + y_val_np, + sample_weights, + val_weights, + xgb_params, + boost_factor=cfg["hnm_boost_factor"], + finetune_fraction=cfg["hnm_finetune_fraction"], + ) + + y_pred = model.predict(X_test_std) + try: + y_proba = model.predict_proba(X_test_std) + except Exception: + y_proba = None + metrics = cvt.evaluate_fold(y_test_np, y_pred, y_proba=y_proba, fold_idx=fold, verbose=True) + metrics.update({"fold": fold, "feature_mode": mode}) + fold_rows.append(metrics) + + fold_df = cvt.pd.DataFrame(fold_rows) + fold_df.to_csv(output_dir / "fold_metrics.csv", index=False) + summary_df = _write_summary(cvt.pd, fold_df, output_dir) + + metadata = { + "feature_mode": mode, + "catrange_root": str(catrange_root), + "config": str(config_path), + "split_dim": split_dim, + "smote": use_smote, + "hard_negative_mining": use_hnm, + "device": str(device), + } + (output_dir / "metadata.json").write_text(json.dumps(metadata, indent=2) + "\n", encoding="utf-8") + print(f"Wrote {mode} results to {output_dir}") + return fold_df, summary_df + + +def main(): + args = parse_args() + modes = args.feature_mode or ["full", "sequence", "substrate"] + all_folds = [] + all_summary = [] + for mode in modes: + fold_df, summary_df = run_one_mode(args, mode) + all_folds.append(fold_df) + summary_df = summary_df.copy() + summary_df["feature_mode"] = mode + all_summary.append(summary_df) + + output_dir = Path(args.output_dir).resolve() + if all_folds: + import pandas as pd + + pd.concat(all_folds, ignore_index=True).to_csv(output_dir / "all_fold_metrics.csv", index=False) + pd.concat(all_summary, ignore_index=True).to_csv(output_dir / "all_summary_metrics.csv", index=False) + print(f"Ablation complete: {output_dir}") + + +if __name__ == "__main__": + main() diff --git a/models/CatRange/benchmarks/retrained_comparators/README.md b/models/CatRange/benchmarks/retrained_comparators/README.md new file mode 100644 index 00000000..567f3c17 --- /dev/null +++ b/models/CatRange/benchmarks/retrained_comparators/README.md @@ -0,0 +1,258 @@ +# CatRange External-Model Benchmark Workspace + +This folder is a standalone workspace for benchmarking **CatPred**, **DLKcat**, +**UniKP**, and **EITLEM-Kinetics** against the same binning and classification +metrics used by **CatRange**. + +It does **not** modify anything inside the legacy local `CatRange/` source tree. + +## What This Workspace Does + +- prepares a benchmark dataset into tool-specific input files +- preserves a stable `pair_id` across tools +- bins continuous predictions into the same CatRange classes +- computes the same classification metrics used in the CatRange evaluation code + - `accuracy` + - `e_accuracy` (within `+-1` bin) + - `precision` + - `recall` + - `f1` + - `mcc` + - `auc_pr` (only when class probabilities are available; otherwise `NaN`) + +## CatRange Bin Edges Used Here + +- `kcat`: `[0, 1e-8, 1e-2, 1e-1, 1e0, 1e1, 1e2, 1e3, 1e8]` +- `km`: `[1e-14, 1e-5, 1e-4, 1e-3, 1e-2, 1e-1, 1e4]` + +These are copied into this workspace so benchmarking stays independent of +the legacy local `CatRange/` source tree. + +## Install + +Use any Python environment with: + +```bash +python3 -m pip install -r requirements.txt +``` + +If you want to drive the full workflow from Jupyter, open: + +- `CatRange_CatPred_DLKcat_Benchmark.ipynb` + +That notebook wraps the suite builder, CatRange/CatPred/DLKcat/UniKP/EITLEM +prediction runs, evaluation, and single-panel figure export into one place. +Edit the configuration cell near the top, then run the notebook from top to +bottom. + +The benchmark orchestrator expects model-specific environments: + +- `PY_REALKCAT` for CatRange inference, evaluation, and plotting +- `PY_CATPRED` for CatPred inference +- `PY_DLKCAT` for DLKcat inference +- `PY_UNIKP` for UniKP feature extraction and training +- `PY_EITLEM` for EITLEM feature extraction and training +- `PY_ESM` for CatPred ESM2 record generation + +The default notebook config now targets these local prefixes under `$WORK/envs`: + +- `/work/ssbio/aosinuga2/envs/CatRange_env_gpu` +- `/work/ssbio/aosinuga2/envs/catpred_model` +- `/work/ssbio/aosinuga2/envs/dlkcat_model` +- `/work/ssbio/aosinuga2/envs/unikp_model` +- `/work/ssbio/aosinuga2/envs/eitlem_model` + +`PY_ESM` defaults to the same Python executable as `PY_CATPRED`. + +On this machine those local prefixes can be lightweight symlinks to known-good +shared envs rather than full duplicated installs. + +## Recommended Workflow + +### Use CatRangeโ€™s Exact Fold Partitions + +If you want the benchmark inputs to come directly from the exact CatRange fold +workbooks you used in training, use: + +```bash +python3 import_realkcat_partitions.py \ + --realkcat-root /work/ssbio/aosinuga2/Python_work/CatRange \ + --parameter kcat \ + --fold 5 \ + --output-dir runs/realkcat_fold5_kcat +``` + +For the primary CatRange publication-style setup, this is the closest match: + +- `configs/kcat_esmc.yaml` for parameter and embedding +- `--fold 5`, because `realkcat-train` defaults to `--final-fold 5` +- `--split test` during evaluation if you want a clean held-out comparison + +That means the most direct benchmark path for CatPred vs DLKcat is: + +```bash +python3 import_realkcat_partitions.py \ + --realkcat-root /work/ssbio/aosinuga2/Python_work/CatRange \ + --parameter kcat \ + --fold 5 \ + --output-dir runs/realkcat_kcat_esmc_fold5 +``` + +This reads the same partition workbook CatRange uses, enriches it with metadata +from the CatRange master sheet, and writes: + +- `realkcat_partition_master.csv` +- `truth_standardized.csv` +- `catpred_input.csv` +- `catpred_input_train.csv` +- `catpred_input_val.csv` +- `catpred_input_test.csv` +- `dlkcat_input.tsv` +- `dlkcat_input_train.tsv` +- `dlkcat_input_val.tsv` +- `dlkcat_input_test.tsv` + +The `truth_standardized.csv` file includes a `split` column, so evaluation can +be restricted to the exact partition you want: + +```bash +python3 evaluate_benchmark.py \ + --truth-csv runs/realkcat_kcat_esmc_fold5/truth_standardized.csv \ + --pred-csv runs/realkcat_kcat_esmc_fold5/catpred_standardized.csv \ + --pred-csv runs/realkcat_kcat_esmc_fold5/dlkcat_standardized.csv \ + --split test \ + --output-dir runs/realkcat_kcat_esmc_fold5/results_test_only +``` + +### 1. Prepare a benchmark master CSV + +Your input CSV should contain, at minimum: + +- a ground-truth continuous value +- `sequence` +- `smiles` +- optionally `substrate_name` +- ideally an explicit `pair_id` + +### 2. Prepare standardized truth + tool inputs + +```bash +python3 prepare_benchmark_inputs.py \ + --input-csv path/to/master.csv \ + --output-dir runs/my_kcat_benchmark \ + --parameter kcat \ + --truth-column true_kcat \ + --sequence-column sequence \ + --smiles-column smiles \ + --substrate-name-column substrate_name \ + --pair-id-column pair_id +``` + +This writes: + +- `truth_standardized.csv` +- `catpred_input.csv` +- `dlkcat_input.tsv` for `kcat` benchmarks + +### 3. Run the model predictions + +The notebook wrapper can launch all supported models directly. If you prefer to +run them yourself, the benchmark runners are: + +- `run_catpred_suite.py` +- `run_catpred_retrain_suite.py` +- `run_dlkcat_suite.py` +- `run_dlkcat_retrain_suite.py` +- `run_unikp_suite.py` +- `run_eitlem_suite.py` + +The generated `pair_id` is preserved: + +- CatPred usually keeps extra columns in its output +- `run_catpred_retrain_suite.py` trains one CatPred checkpoint root per CatRange fold, + then predicts every suite set tied to that fold +- DLKcat ignores the extra `pair_id` column during prediction, but we recover it + later by reading the original input TSV alongside the output TSV +- `run_dlkcat_retrain_suite.py` uses the official DLKcat graph/3-mer model with a + fold-aware training wrapper so it can fit on the CatRange `train/val` splits +- UniKP trains one fold-specific regressor per CatRange fold, then predicts every + suite set tied to that fold +- EITLEM trains one fold-specific core predictor per CatRange fold, using + `train_partition` for fitting and `val_partition` for checkpoint selection + +### 4. Normalize outputs into a shared schema + +CatPred: + +```bash +python3 normalize_catpred.py \ + --input-csv path/to/catpred_output.csv \ + --output-csv runs/my_kcat_benchmark/catpred_standardized.csv \ + --parameter kcat +``` + +DLKcat: + +```bash +python3 normalize_dlkcat.py \ + --input-tsv runs/my_kcat_benchmark/dlkcat_input.tsv \ + --output-tsv path/to/dlkcat_output.tsv \ + --output-csv runs/my_kcat_benchmark/dlkcat_standardized.csv +``` + +### 5. Evaluate the benchmark + +```bash +python3 evaluate_benchmark.py \ + --truth-csv runs/my_kcat_benchmark/truth_standardized.csv \ + --pred-csv runs/my_kcat_benchmark/catpred_standardized.csv \ + --pred-csv runs/my_kcat_benchmark/dlkcat_standardized.csv \ + --output-dir runs/my_kcat_benchmark/results +``` + +Outputs include: + +- `summary_metrics.csv` +- `summary_metrics.txt` +- per-model matched tables +- per-model confusion matrices + +### 6. Generate a manuscript-ready comparison figure + +After evaluation, create a figure that compares the binned metrics and +row-normalized confusion matrices side by side: + +```bash +python3 plot_benchmark_figure.py \ + --results-dir runs/realkcat_kcat_esmc_fold5/results_test_only \ + --title "Fold 5 kcat Benchmark on CatRange Test Partition" +``` + +This writes: + +- `benchmark_manuscript_figure.png` +- `benchmark_manuscript_figure.pdf` + +in the selected results directory. + +## Notes + +- `DLKcat` is only supported here for `kcat`. +- `CatPred` can be benchmarked for `kcat` and `km`. +- `UniKP` benchmarking here follows the published representation recipe + (ProtT5 protein embedding + SMILES Transformer molecular embedding) and trains + an `ExtraTreesRegressor` on each CatRange fold. +- `EITLEM-Kinetics` benchmarking here uses the published `KCAT` / `KM` + predictor architecture with cached ESM1v residue embeddings and MACCS keys. + It does **not** currently reconstruct the paper's full `KCAT/KM/KKM` + iterative transfer-learning loop on CatRange fold exports. +- `CatPred` outputs `km` in `mM`, but CatRange bins `km` in `M`. + `normalize_catpred.py` converts CatPred `km` values into CatRange-compatible + units before binning. +- If your dataset contains duplicate `sequence + smiles + substrate_name` + combinations, use an explicit `pair_id` column. That is the safest alignment key. + +## Example + +The `examples/` folder includes a tiny `kcat` toy dataset plus example CatPred and +DLKcat outputs so you can test the workflow locally. diff --git a/models/CatRange/benchmarks/retrained_comparators/benchmark_constants.py b/models/CatRange/benchmarks/retrained_comparators/benchmark_constants.py new file mode 100644 index 00000000..a144218a --- /dev/null +++ b/models/CatRange/benchmarks/retrained_comparators/benchmark_constants.py @@ -0,0 +1,27 @@ +"""Standalone benchmark constants copied from CatRange config/evaluation logic.""" + +PARAMETER_BIN_EDGES = { + "kcat": [0, 1.0e-8, 1.0e-2, 1.0e-1, 1.0e0, 1.0e1, 1.0e2, 1.0e3, 1.0e8], + "km": [1.0e-14, 1.0e-5, 1.0e-4, 1.0e-3, 1.0e-2, 1.0e-1, 1.0e4], +} + +PARAMETER_UNITS = { + "kcat": "s^(-1)", + "km": "mM", + "ki": "mM", +} + +CATPRED_LOG_COLUMNS = { + "kcat": "log10kcat_max", + "km": "log10km_mean", + "ki": "log10ki_mean", +} + +CATPRED_LINEAR_COLUMNS = { + "kcat": "Prediction_(s^(-1))", + "km": "Prediction_(mM)", + "ki": "Prediction_(mM)", +} + +DLKCAT_OUTPUT_COLUMN = "Kcat value (1/s)" + diff --git a/models/CatRange/benchmarks/retrained_comparators/benchmark_metrics.py b/models/CatRange/benchmarks/retrained_comparators/benchmark_metrics.py new file mode 100644 index 00000000..202b4888 --- /dev/null +++ b/models/CatRange/benchmarks/retrained_comparators/benchmark_metrics.py @@ -0,0 +1,84 @@ +"""Standalone metric computation mirroring CatRange/src/evaluation.py.""" + +from typing import Optional, Tuple + +import numpy as np +import pandas as pd +from sklearn.metrics import ( + accuracy_score, + average_precision_score, + confusion_matrix, + f1_score, + matthews_corrcoef, + precision_score, + recall_score, +) +from sklearn.preprocessing import label_binarize + + +def calculate_metrics( + y_true: np.ndarray, + y_pred: np.ndarray, + y_proba: Optional[np.ndarray] = None, + classes: Optional[np.ndarray] = None, + average: str = "weighted", +) -> Tuple[float, float, float, float, float, float]: + """Calculate the same classification metrics used by CatRange.""" + if classes is None: + classes = np.unique(y_true) + + accuracy = accuracy_score(y_true, y_pred) + precision = precision_score(y_true, y_pred, average=average, zero_division=0) + recall = recall_score(y_true, y_pred, average=average, zero_division=0) + f1 = f1_score(y_true, y_pred, average=average, zero_division=0) + mcc = matthews_corrcoef(y_true, y_pred) + + if y_proba is not None: + y_true_bin = label_binarize(y_true, classes=classes) + ap_scores = [] + supports = [] + for j in range(len(classes)): + ap_scores.append(average_precision_score(y_true_bin[:, j], y_proba[:, j])) + supports.append((y_true == classes[j]).sum()) + ap_scores = np.asarray(ap_scores, dtype=float) + supports = np.asarray(supports, dtype=float) + auc_pr = np.nanmean(ap_scores) if average == "macro" else np.nansum(ap_scores * supports / supports.sum()) + else: + auc_pr = np.nan + + return accuracy, precision, recall, f1, mcc, auc_pr + + +def calculate_e_accuracy(y_true: np.ndarray, y_pred: np.ndarray) -> float: + return float((np.abs(y_pred - y_true) <= 1).mean()) + + +def evaluate_classification( + y_true: np.ndarray, + y_pred: np.ndarray, + y_proba: Optional[np.ndarray] = None, +): + accuracy, precision, recall, f1, mcc, auc_pr = calculate_metrics( + y_true=y_true, + y_pred=y_pred, + y_proba=y_proba, + average="weighted", + ) + return { + "accuracy": accuracy, + "precision": precision, + "recall": recall, + "f1": f1, + "mcc": mcc, + "auc_pr": auc_pr, + "e_accuracy": calculate_e_accuracy(y_true, y_pred), + "n_samples": int(len(y_true)), + } + + +def confusion_matrix_table(y_true: np.ndarray, y_pred: np.ndarray) -> pd.DataFrame: + labels = np.unique(np.concatenate([y_true, y_pred])) + matrix = confusion_matrix(y_true, y_pred, labels=labels) + row_labels = [f"true_bin_{label}" for label in labels] + col_labels = [f"pred_bin_{label}" for label in labels] + return pd.DataFrame(matrix, index=row_labels, columns=col_labels) diff --git a/models/CatRange/benchmarks/retrained_comparators/benchmark_utils.py b/models/CatRange/benchmarks/retrained_comparators/benchmark_utils.py new file mode 100644 index 00000000..0801b1d8 --- /dev/null +++ b/models/CatRange/benchmarks/retrained_comparators/benchmark_utils.py @@ -0,0 +1,138 @@ +"""Shared helpers for the standalone benchmark workflow.""" + +import hashlib +import json +from pathlib import Path +from typing import Iterable, Optional + +import numpy as np +import pandas as pd + +from benchmark_constants import PARAMETER_BIN_EDGES + +VALID_PROTEIN_AAS = frozenset("ACDEFGHIKLMNPQRSTVWY") + + +def ensure_columns(df: pd.DataFrame, required: Iterable[str], table_name: str) -> None: + missing = [col for col in required if col not in df.columns] + if missing: + raise ValueError(f"{table_name} is missing required columns: {', '.join(missing)}") + + +def safe_log10(values: pd.Series) -> pd.Series: + numeric = pd.to_numeric(values, errors="coerce") + return pd.Series( + np.where(numeric > 0, np.log10(numeric), np.nan), + index=values.index, + dtype=float, + ) + + +def to_linear(values: pd.Series, value_scale: str) -> pd.Series: + numeric = pd.to_numeric(values, errors="coerce") + value_scale = value_scale.lower() + + if value_scale == "linear": + return numeric.astype(float) + if value_scale == "log10": + return pd.Series(np.power(10.0, numeric), index=values.index, dtype=float) + if value_scale == "log2": + return pd.Series(np.power(2.0, numeric), index=values.index, dtype=float) + + raise ValueError(f"Unsupported value scale: {value_scale}") + + +def stable_pair_ids( + sequence: pd.Series, + smiles: pd.Series, + substrate_name: Optional[pd.Series] = None, +) -> pd.Series: + substrate_name = substrate_name if substrate_name is not None else pd.Series("", index=sequence.index) + + base_ids = [] + for seq, smi, sub in zip(sequence.fillna(""), smiles.fillna(""), substrate_name.fillna("")): + payload = "||".join([str(seq).strip(), str(smi).strip(), str(sub).strip()]) + base_ids.append(hashlib.sha1(payload.encode("utf-8")).hexdigest()[:16]) + + seen = {} + unique_ids = [] + for base_id in base_ids: + seen[base_id] = seen.get(base_id, 0) + 1 + count = seen[base_id] + unique_ids.append(base_id if count == 1 else f"{base_id}__{count}") + + return pd.Series(unique_ids, index=sequence.index, dtype=str) + + +def stable_sequence_ids(sequence: pd.Series, prefix: str = "seq") -> pd.Series: + ids = [] + for seq in sequence.fillna(""): + payload = str(seq).strip() + token = hashlib.sha1(payload.encode("utf-8")).hexdigest()[:16] + ids.append(f"{prefix}_{token}") + return pd.Series(ids, index=sequence.index, dtype=str) + + +def is_canonical_protein_sequence(sequence) -> bool: + return isinstance(sequence, str) and bool(sequence) and set(sequence).issubset(VALID_PROTEIN_AAS) + + +def canonical_protein_mask(values: pd.Series) -> pd.Series: + return pd.Series( + [is_canonical_protein_sequence(value) for value in values.tolist()], + index=values.index, + dtype=bool, + ) + + +def resolve_pair_ids( + df: pd.DataFrame, + sequence_col: str, + smiles_col: str, + substrate_name_col: Optional[str] = None, + pair_id_col: Optional[str] = None, +) -> pd.Series: + if pair_id_col and pair_id_col in df.columns: + return df[pair_id_col].astype(str) + + substrate_series = df[substrate_name_col] if substrate_name_col and substrate_name_col in df.columns else None + return stable_pair_ids(df[sequence_col], df[smiles_col], substrate_series) + + +def bin_continuous_values(values: pd.Series, parameter: str) -> pd.Series: + if parameter not in PARAMETER_BIN_EDGES: + raise ValueError(f"Unsupported parameter for binning: {parameter}") + + edges = np.asarray(PARAMETER_BIN_EDGES[parameter], dtype=float) + numeric = pd.to_numeric(values, errors="coerce").to_numpy() + + # CatRange's saved labels place exact edge values in the lower bin. + bins = np.searchsorted(edges, numeric, side="left") - 1 + bins = np.clip(bins, 0, len(edges) - 2) + bins = bins.astype(float) + bins[np.isnan(numeric)] = np.nan + + return pd.Series(bins, index=values.index, dtype="Float64") + + +def slugify(name: str) -> str: + return "".join(ch.lower() if ch.isalnum() else "_" for ch in name).strip("_") + + +def read_table(path, sep=","): + path = Path(path) + if not path.exists(): + raise FileNotFoundError(f"File not found: {path}") + return pd.read_csv(path, sep=sep) + + +def make_output_dir(path): + outdir = Path(path) + outdir.mkdir(parents=True, exist_ok=True) + return outdir + + +def write_json(path, payload) -> None: + path = Path(path) + path.parent.mkdir(parents=True, exist_ok=True) + path.write_text(json.dumps(payload, indent=2) + "\n", encoding="utf-8") diff --git a/models/CatRange/benchmarks/retrained_comparators/build_catpred_protein_records.py b/models/CatRange/benchmarks/retrained_comparators/build_catpred_protein_records.py new file mode 100644 index 00000000..a2ef68d9 --- /dev/null +++ b/models/CatRange/benchmarks/retrained_comparators/build_catpred_protein_records.py @@ -0,0 +1,157 @@ +#!/usr/bin/env python3 +"""Precompute CatPred ESM2 features and write per-set protein record files.""" + +import argparse +import gzip +import json +from pathlib import Path + +import esm +import pandas as pd +import torch + + +ESM_MAX_LENGTH = 2048 + + +def parse_args(): + parser = argparse.ArgumentParser(description="Build CatPred protein record files with cached ESM2 tensors.") + parser.add_argument("--suite-dir", required=True, help="Benchmark suite directory with suite_manifest.csv.") + parser.add_argument( + "--cache-dir", + default=None, + help="Optional directory for saved ESM2 tensors. Default: /catpred_esm2_cache", + ) + parser.add_argument("--device", default="auto", help="Device for ESM2 embedding: auto, cuda, or cpu.") + parser.add_argument("--max-batch-size", type=int, default=4, help="Maximum number of sequences per batch.") + parser.add_argument("--max-batch-tokens", type=int, default=6000, help="Maximum padded tokens per batch.") + return parser.parse_args() + + +def _choose_device(raw_device: str) -> torch.device: + if raw_device == "auto": + return torch.device("cuda" if torch.cuda.is_available() else "cpu") + return torch.device(raw_device) + + +def _batch_records(records, max_batch_size: int, max_batch_tokens: int): + sorted_records = sorted(records, key=lambda row: len(row["sequence"])) + batch = [] + padded_len = 0 + + for record in sorted_records: + seq_tokens = min(len(record["sequence"]) + 2, ESM_MAX_LENGTH) + next_padded_len = max(padded_len, seq_tokens) + next_batch_size = len(batch) + 1 + next_cost = next_padded_len * next_batch_size + + if batch and (next_batch_size > max_batch_size or next_cost > max_batch_tokens): + yield batch + batch = [] + padded_len = 0 + next_padded_len = seq_tokens + + batch.append(record) + padded_len = next_padded_len + + if batch: + yield batch + + +def _compute_and_store_batch(batch, model, batch_converter, device: torch.device, cache_dir: Path) -> None: + data = [(row["sequence_id"], row["sequence"]) for row in batch] + _, _, batch_tokens = batch_converter(data) + batch_tokens = batch_tokens[:, :ESM_MAX_LENGTH] + if device.type == "cuda": + batch_tokens = batch_tokens.to(device) + + with torch.no_grad(): + results = model(batch_tokens, repr_layers=[33]) + + token_representations = results["representations"][33] + for idx, row in enumerate(batch): + out_path = cache_dir / f"{row['sequence_id']}.pt" + seq_len = len(row["sequence"]) + embedding = token_representations[idx][1 : seq_len + 1].detach().cpu() + torch.save(embedding, out_path) + + +def _write_records_file(set_dir: Path, catpred_input: pd.DataFrame, cache_dir: Path) -> Path: + records = {} + subset = catpred_input[["pdbpath", "sequence"]].drop_duplicates().sort_values("pdbpath") + for row in subset.itertuples(index=False): + cache_file = cache_dir / f"{row.pdbpath}.pt" + if not cache_file.exists(): + raise FileNotFoundError(f"Missing cached ESM2 feature: {cache_file}") + records[str(row.pdbpath)] = { + "name": str(row.pdbpath), + "seq": str(row.sequence), + "esm2_feats_path": str(cache_file.resolve()), + } + + out_path = set_dir / "protein_records.json.gz" + with gzip.open(out_path, "wt", encoding="utf-8") as handle: + json.dump(records, handle) + return out_path + + +def main() -> int: + args = parse_args() + + suite_dir = Path(args.suite_dir).resolve() + manifest_path = suite_dir / "suite_manifest.csv" + if not manifest_path.exists(): + raise FileNotFoundError(f"Suite manifest not found: {manifest_path}") + + cache_dir = Path(args.cache_dir).resolve() if args.cache_dir else (suite_dir / "catpred_esm2_cache").resolve() + cache_dir.mkdir(parents=True, exist_ok=True) + + manifest_df = pd.read_csv(manifest_path) + unique_records = {} + for row in manifest_df.itertuples(index=False): + catpred_input = pd.read_csv(row.catpred_input_csv) + for rec in catpred_input[["pdbpath", "sequence"]].drop_duplicates().itertuples(index=False): + unique_records[str(rec.pdbpath)] = { + "sequence_id": str(rec.pdbpath), + "sequence": str(rec.sequence), + } + + pending = [] + for record in unique_records.values(): + if not (cache_dir / f"{record['sequence_id']}.pt").exists(): + pending.append(record) + + device = _choose_device(args.device) + print(f"Unique CatPred sequences: {len(unique_records)}") + print(f"Pending ESM2 cache entries: {len(pending)}") + print(f"Embedding device: {device}") + + if pending: + model, alphabet = esm.pretrained.esm2_t33_650M_UR50D() + batch_converter = alphabet.get_batch_converter() + model.eval() + if device.type == "cuda": + model = model.to(device) + + processed = 0 + for batch in _batch_records(pending, args.max_batch_size, args.max_batch_tokens): + _compute_and_store_batch(batch, model, batch_converter, device, cache_dir) + processed += len(batch) + print(f"Cached {processed}/{len(pending)} ESM2 embeddings") + + protein_record_paths = [] + for row in manifest_df.itertuples(index=False): + set_dir = Path(row.truth_csv).resolve().parent + catpred_input = pd.read_csv(row.catpred_input_csv) + record_path = _write_records_file(set_dir, catpred_input, cache_dir) + protein_record_paths.append(str(record_path.resolve())) + print(f"Wrote protein records for {row.set_name}: {record_path}") + + manifest_df["protein_records_json"] = protein_record_paths + manifest_df.to_csv(manifest_path, index=False) + print(f"Updated suite manifest: {manifest_path}") + return 0 + + +if __name__ == "__main__": + raise SystemExit(main()) diff --git a/models/CatRange/benchmarks/retrained_comparators/build_realkcat_kcat_benchmark_suite.py b/models/CatRange/benchmarks/retrained_comparators/build_realkcat_kcat_benchmark_suite.py new file mode 100644 index 00000000..6c4dbc8c --- /dev/null +++ b/models/CatRange/benchmarks/retrained_comparators/build_realkcat_kcat_benchmark_suite.py @@ -0,0 +1,294 @@ +#!/usr/bin/env python3 +"""Build the manuscript benchmark suite from exact CatRange fold sheets.""" + +import argparse +from pathlib import Path + +import pandas as pd + +from benchmark_utils import make_output_dir, safe_log10, stable_sequence_ids, write_json + + +_PROCESSED_SUBDIR = { + "esmc": "esmc_1152d", +} + +_MASTER_RAW_FILE = "data/raw/WT_MD_database_v1_curated_no_OOD_nodups_esmc.xlsx" + +_SET_SPECS = [ + {"set_name": "fold1_test", "fold": 1, "sheet_name": "leq_100", "comparison_group": "fold_test"}, + {"set_name": "fold2_test", "fold": 2, "sheet_name": "leq_100", "comparison_group": "fold_test"}, + {"set_name": "fold3_test", "fold": 3, "sheet_name": "leq_100", "comparison_group": "fold_test"}, + {"set_name": "fold4_test", "fold": 4, "sheet_name": "leq_100", "comparison_group": "fold_test"}, + {"set_name": "fold5_test", "fold": 5, "sheet_name": "leq_100", "comparison_group": "fold_test"}, + {"set_name": "fold5_seqid_leq_40", "fold": 5, "sheet_name": "leq_40", "comparison_group": "fold5_seqid"}, + {"set_name": "fold5_seqid_leq_60", "fold": 5, "sheet_name": "leq_60", "comparison_group": "fold5_seqid"}, + {"set_name": "fold5_seqid_leq_80", "fold": 5, "sheet_name": "leq_80", "comparison_group": "fold5_seqid"}, + {"set_name": "fold5_seqid_leq_90", "fold": 5, "sheet_name": "leq_90", "comparison_group": "fold5_seqid"}, + {"set_name": "fold5_seqid_leq_99", "fold": 5, "sheet_name": "leq_99", "comparison_group": "fold5_seqid"}, + {"set_name": "fold5_seqid_leq_100", "fold": 5, "sheet_name": "leq_100", "comparison_group": "fold5_seqid"}, +] + + +def parse_args(): + parser = argparse.ArgumentParser(description="Build the CatRange manuscript benchmark suite.") + parser.add_argument("--realkcat-root", required=True, help="Path to the CatRange repository root.") + parser.add_argument("--output-dir", required=True, help="Where the benchmark suite should be written.") + parser.add_argument("--parameter", default="kcat", choices=["kcat", "km"], help="CatRange parameter.") + parser.add_argument("--embedding", default="esmc", choices=["esmc"], help="Embedding family.") + return parser.parse_args() + + +def _partition_workbook(realkcat_root: Path, parameter: str, fold: int, embedding: str) -> Path: + subdir = _PROCESSED_SUBDIR[embedding] + return ( + realkcat_root + / "data" + / "processed" + / subdir + / f"fold_{fold}_{parameter}" + / f"fold{fold}_partitions_and_thresholds_by_length.xlsx" + ) + + +def _sheet_threshold(sheet_name: str): + if sheet_name.startswith("leq_"): + return int(sheet_name.split("_", 1)[1]) + return None + + +def _build_pair_id(fold: int, source: str, original_idx: int) -> str: + return f"fold{fold}_{source}_idx{int(original_idx):06d}" + + +def _normalize_partition_df(df: pd.DataFrame) -> pd.DataFrame: + normalized = df.copy() + + if "sequence" not in normalized.columns and "sequence_test" in normalized.columns: + normalized["sequence"] = normalized["sequence_test"] + + if "smiles" not in normalized.columns: + if "Isomeric_SMILES" in normalized.columns: + normalized["smiles"] = normalized["Isomeric_SMILES"] + elif "Smiles" in normalized.columns: + normalized["smiles"] = normalized["Smiles"] + + return normalized + + +def _merge_metadata(part_df: pd.DataFrame, master_df: pd.DataFrame) -> pd.DataFrame: + meta_cols = [ + "original_df_idx", + "ECNumber", + "Substrate", + "Organism", + "Unit_kcat", + "Unit_km", + "mutantSites_kcat", + "mutantSites_km", + "Type", + "EnzymeType", + "ECPathway", + "pH", + "Temperature", + "Source", + "Smiles", + "Isomeric_SMILES", + "sequence", + "source", + ] + meta_cols = [col for col in meta_cols if col in master_df.columns] + metadata = master_df[meta_cols].copy() + merged = part_df.merge(metadata, on="original_df_idx", how="left", suffixes=("", "_meta")) + + if "Substrate" in merged.columns: + merged["substrate_name"] = merged["Substrate"].fillna("") + else: + merged["substrate_name"] = "" + + if "smiles" not in merged.columns or merged["smiles"].isna().all(): + if "Isomeric_SMILES" in merged.columns: + merged["smiles"] = merged["Isomeric_SMILES"] + elif "Smiles" in merged.columns: + merged["smiles"] = merged["Smiles"] + + if "sequence" not in merged.columns or merged["sequence"].isna().all(): + if "sequence_meta" in merged.columns: + merged["sequence"] = merged["sequence_meta"] + + return merged + + +def _write_catpred_files(df: pd.DataFrame, outdir: Path) -> Path: + catpred_df = pd.DataFrame( + { + "pair_id": df["pair_id"], + "split": df["split"], + "SMILES": df["smiles"], + "sequence": df["sequence"], + "pdbpath": df["sequence_id"], + "substrate_name": df["substrate_name"], + } + ) + outpath = outdir / "catpred_input.csv" + catpred_df.to_csv(outpath, index=False) + return outpath + + +def _write_dlkcat_files(df: pd.DataFrame, outdir: Path) -> Path: + dlkcat_df = pd.DataFrame( + { + "Substrate Name": df["substrate_name"], + "Substrate SMILES": df["smiles"], + "Protein Sequence": df["sequence"], + "pair_id": df["pair_id"], + "split": df["split"], + } + ) + outpath = outdir / "dlkcat_input.tsv" + dlkcat_df.to_csv(outpath, sep="\t", index=False) + return outpath + + +def _build_set( + realkcat_root: Path, + master_df: pd.DataFrame, + output_dir: Path, + parameter: str, + embedding: str, + spec: dict, +): + fold = int(spec["fold"]) + sheet_name = str(spec["sheet_name"]) + workbook_path = _partition_workbook(realkcat_root, parameter, fold, embedding) + if not workbook_path.exists(): + raise FileNotFoundError(f"Workbook not found: {workbook_path}") + + part_df = pd.read_excel(workbook_path, sheet_name=sheet_name) + part_df = _normalize_partition_df(part_df) + merged = _merge_metadata(part_df, master_df) + + merged["pair_id"] = [ + _build_pair_id(fold=fold, source=str(src), original_idx=int(idx)) + for src, idx in zip(merged["source"], merged["original_df_idx"]) + ] + merged["split"] = "test" + merged["parameter"] = parameter + merged["embedding"] = embedding + merged["fold"] = fold + merged["sheet_name"] = sheet_name + merged["comparison_group"] = str(spec["comparison_group"]) + merged["set_name"] = str(spec["set_name"]) + merged["seqid_threshold"] = _sheet_threshold(sheet_name) + merged["sequence_id"] = stable_sequence_ids(merged["sequence"]) + + if parameter == "kcat": + merged["true_value"] = pd.to_numeric(merged["kcat_Value"], errors="coerce") + merged["true_unit"] = merged["Unit_kcat"].fillna("s^(-1)") + else: + merged["true_value"] = pd.to_numeric(merged["km_Value"], errors="coerce") + merged["true_unit"] = merged["Unit_km"].fillna("M") + + merged["true_log10"] = safe_log10(merged["true_value"]) + + truth_df = pd.DataFrame( + { + "pair_id": merged["pair_id"], + "split": merged["split"], + "parameter": merged["parameter"], + "embedding": merged["embedding"], + "fold": merged["fold"], + "set_name": merged["set_name"], + "comparison_group": merged["comparison_group"], + "sheet_name": merged["sheet_name"], + "seqid_threshold": merged["seqid_threshold"], + "source_partition": merged["source"], + "original_df_idx": merged["original_df_idx"], + "ecnumber": merged["ECNumber"] if "ECNumber" in merged.columns else "", + "organism": merged["Organism"] if "Organism" in merged.columns else "", + "substrate_name": merged["substrate_name"], + "smiles": merged["smiles"], + "sequence": merged["sequence"], + "sequence_id": merged["sequence_id"], + "true_value": merged["true_value"], + "true_log10": merged["true_log10"], + "true_unit": merged["true_unit"], + "enzyme_type": merged["EnzymeType"] if "EnzymeType" in merged.columns else "", + "assay_source": merged["Source"] if "Source" in merged.columns else "", + "mutant_sites": merged["mutantSites_kcat"] if parameter == "kcat" and "mutantSites_kcat" in merged.columns else ( + merged["mutantSites_km"] if parameter == "km" and "mutantSites_km" in merged.columns else "" + ), + } + ) + + set_dir = make_output_dir(output_dir / "sets" / spec["set_name"]) + truth_path = set_dir / "truth_standardized.csv" + truth_df.to_csv(truth_path, index=False) + + catpred_input = _write_catpred_files(truth_df, set_dir) + dlkcat_input = _write_dlkcat_files(truth_df, set_dir) if parameter == "kcat" else None + + metadata = { + "set_name": spec["set_name"], + "comparison_group": spec["comparison_group"], + "fold": fold, + "sheet_name": sheet_name, + "seqid_threshold": _sheet_threshold(sheet_name), + "n_rows": int(len(truth_df)), + "n_unique_sequences": int(truth_df["sequence_id"].nunique()), + "truth_csv": str(truth_path.resolve()), + "catpred_input_csv": str(catpred_input.resolve()), + "dlkcat_input_tsv": str(dlkcat_input.resolve()) if dlkcat_input is not None else "", + } + write_json(set_dir / "set_metadata.json", metadata) + return metadata + + +def main() -> int: + args = parse_args() + + realkcat_root = Path(args.realkcat_root).resolve() + output_dir = make_output_dir(args.output_dir) + master_path = realkcat_root / _MASTER_RAW_FILE + if not master_path.exists(): + raise FileNotFoundError(f"CatRange master workbook not found: {master_path}") + + master_df = pd.read_excel(master_path, sheet_name="kcat_km_entries") + master_df = master_df.reset_index().rename(columns={"index": "original_df_idx"}) + + rows = [] + for spec in _SET_SPECS: + row = _build_set( + realkcat_root=realkcat_root, + master_df=master_df, + output_dir=output_dir, + parameter=args.parameter, + embedding=args.embedding, + spec=spec, + ) + rows.append(row) + print( + f"Built {row['set_name']}: n={row['n_rows']} rows, " + f"{row['n_unique_sequences']} unique sequences" + ) + + manifest_df = pd.DataFrame(rows).sort_values(["comparison_group", "fold", "seqid_threshold", "set_name"]) + manifest_path = output_dir / "suite_manifest.csv" + manifest_df.to_csv(manifest_path, index=False) + + write_json( + output_dir / "suite_metadata.json", + { + "parameter": args.parameter, + "embedding": args.embedding, + "n_sets": int(len(manifest_df)), + "manifest_csv": str(manifest_path.resolve()), + }, + ) + + print(f"Wrote suite manifest: {manifest_path}") + return 0 + + +if __name__ == "__main__": + raise SystemExit(main()) diff --git a/models/CatRange/benchmarks/retrained_comparators/evaluate_benchmark.py b/models/CatRange/benchmarks/retrained_comparators/evaluate_benchmark.py new file mode 100644 index 00000000..0d5078b0 --- /dev/null +++ b/models/CatRange/benchmarks/retrained_comparators/evaluate_benchmark.py @@ -0,0 +1,196 @@ +#!/usr/bin/env python3 +"""Evaluate standardized external-model predictions with CatRange-style binning.""" + +import argparse +from pathlib import Path + +import numpy as np +import pandas as pd + +from benchmark_constants import PARAMETER_BIN_EDGES +from benchmark_metrics import confusion_matrix_table, evaluate_classification +from benchmark_utils import bin_continuous_values, make_output_dir, read_table, slugify + + +def parse_args(): + parser = argparse.ArgumentParser(description="Evaluate CatPred/DLKcat predictions with CatRange-style metrics.") + parser.add_argument("--truth-csv", required=True, help="Standardized truth CSV from prepare_benchmark_inputs.py.") + parser.add_argument( + "--pred-csv", + required=True, + action="append", + help="Standardized prediction CSV. Repeat for multiple models.", + ) + parser.add_argument("--output-dir", required=True, help="Directory for metric outputs.") + parser.add_argument( + "--split", + action="append", + default=[], + help="Optional split filter applied to truth rows, e.g. --split test. Repeat to include multiple splits.", + ) + return parser.parse_args() + + +def load_truth(path): + truth_df = read_table(path) + required = ["pair_id", "parameter", "true_value"] + missing = [col for col in required if col not in truth_df.columns] + if missing: + raise ValueError(f"Truth file is missing required columns: {', '.join(missing)}") + truth_df = truth_df.copy() + truth_df["true_bin"] = bin_continuous_values(truth_df["true_value"], truth_df["parameter"].iloc[0]) + return truth_df + + +def load_prediction(path): + pred_df = read_table(path) + required = ["pair_id", "parameter"] + missing = [col for col in required if col not in pred_df.columns] + if missing: + raise ValueError(f"Prediction file {path} is missing required columns: {', '.join(missing)}") + pred_df = pred_df.copy() + if "pred_bin" in pred_df.columns: + pred_df["pred_bin"] = pd.to_numeric(pred_df["pred_bin"], errors="coerce").astype("Float64") + elif "pred_value" in pred_df.columns: + pred_df["pred_bin"] = bin_continuous_values(pred_df["pred_value"], pred_df["parameter"].iloc[0]) + else: + raise ValueError( + f"Prediction file {path} must contain either 'pred_value' or 'pred_bin'." + ) + return pred_df + + +def main() -> int: + args = parse_args() + + outdir = make_output_dir(args.output_dir) + matched_dir = make_output_dir(outdir / "matched_tables") + conf_dir = make_output_dir(outdir / "confusion_matrices") + + truth_df = load_truth(args.truth_csv) + if args.split: + if "split" not in truth_df.columns: + raise ValueError("Requested --split filtering but truth CSV has no 'split' column.") + split_values = [value.lower() for value in args.split] + truth_df = truth_df[truth_df["split"].astype(str).str.lower().isin(split_values)].copy() + if truth_df.empty: + raise ValueError(f"No truth rows remain after split filtering: {split_values}") + parameter = str(truth_df["parameter"].iloc[0]).lower() + if parameter not in PARAMETER_BIN_EDGES: + raise ValueError(f"Unsupported parameter in truth file: {parameter}") + + summary_rows = [] + + for pred_path in args.pred_csv: + pred_df = load_prediction(pred_path) + pred_parameter = str(pred_df["parameter"].iloc[0]).lower() + if pred_parameter != parameter: + raise ValueError( + f"Parameter mismatch for {pred_path}: truth is {parameter}, predictions are {pred_parameter}" + ) + + merged = truth_df.merge( + pred_df, + on="pair_id", + how="inner", + suffixes=("_truth", "_pred"), + ) + required_merge_cols = ["true_bin", "pred_bin"] + if "true_value" in merged.columns: + required_merge_cols.append("true_value") + if "pred_value" in merged.columns: + required_merge_cols.append("pred_value") + merged = merged.dropna(subset=required_merge_cols).copy() + + model_name = ( + str(pred_df["model_name"].dropna().iloc[0]) + if "model_name" in pred_df.columns and pred_df["model_name"].notna().any() + else Path(pred_path).stem + ) + model_slug = slugify(model_name) + + matched_rows = len(merged) + truth_rows = len(truth_df) + pred_rows = len(pred_df) + + if matched_rows == 0: + summary_rows.append( + { + "model_name": model_name, + "parameter": parameter, + "matched_rows": 0, + "truth_rows": truth_rows, + "prediction_rows": pred_rows, + "coverage_vs_truth": 0.0 if truth_rows else np.nan, + "unmatched_truth_rows": truth_rows, + "extra_prediction_rows": pred_rows, + "accuracy": np.nan, + "precision": np.nan, + "recall": np.nan, + "f1": np.nan, + "mcc": np.nan, + "auc_pr": np.nan, + "e_accuracy": np.nan, + "n_samples": 0, + } + ) + print("Evaluated {}: matched 0 rows".format(model_name)) + continue + + merged["true_bin"] = merged["true_bin"].astype(int) + merged["pred_bin"] = merged["pred_bin"].astype(int) + + proba_cols = [] + if len(PARAMETER_BIN_EDGES[parameter]) > 1: + proba_cols = [f"prob_class_{i}" for i in range(len(PARAMETER_BIN_EDGES[parameter]) - 1) if f"prob_class_{i}" in merged.columns] + y_proba = merged[proba_cols].to_numpy(dtype=float) if proba_cols else None + + metrics = evaluate_classification( + y_true=merged["true_bin"].to_numpy(dtype=int), + y_pred=merged["pred_bin"].to_numpy(dtype=int), + y_proba=y_proba, + ) + + summary_rows.append( + { + "model_name": model_name, + "parameter": parameter, + "matched_rows": matched_rows, + "truth_rows": truth_rows, + "prediction_rows": pred_rows, + "coverage_vs_truth": matched_rows / truth_rows if truth_rows else np.nan, + "unmatched_truth_rows": truth_rows - matched_rows, + "extra_prediction_rows": pred_rows - matched_rows, + **metrics, + } + ) + + merged_path = matched_dir / f"{model_slug}_matched.csv" + merged.to_csv(merged_path, index=False) + + conf_path = conf_dir / f"{model_slug}_confusion_matrix.csv" + confusion_matrix_table( + merged["true_bin"].to_numpy(dtype=int), + merged["pred_bin"].to_numpy(dtype=int), + ).to_csv(conf_path) + + print(f"Evaluated {model_name}: matched {matched_rows} rows") + + summary_df = pd.DataFrame(summary_rows).sort_values( + by=["e_accuracy", "accuracy", "mcc"], + ascending=False, + na_position="last", + ) + + summary_csv = outdir / "summary_metrics.csv" + summary_txt = outdir / "summary_metrics.txt" + summary_df.to_csv(summary_csv, index=False) + summary_txt.write_text(summary_df.to_string(index=False) + "\n", encoding="utf-8") + + print(f"Saved summary table: {summary_csv}") + print(f"Saved text summary: {summary_txt}") + return 0 + + +if __name__ == "__main__": + raise SystemExit(main()) diff --git a/models/CatRange/benchmarks/retrained_comparators/evaluate_benchmark_suite.py b/models/CatRange/benchmarks/retrained_comparators/evaluate_benchmark_suite.py new file mode 100644 index 00000000..87193179 --- /dev/null +++ b/models/CatRange/benchmarks/retrained_comparators/evaluate_benchmark_suite.py @@ -0,0 +1,254 @@ +#!/usr/bin/env python3 +"""Evaluate every prediction set in a benchmark suite and aggregate manuscript tables.""" + +import argparse +from pathlib import Path + +import numpy as np +import pandas as pd + +from benchmark_constants import PARAMETER_BIN_EDGES +from benchmark_metrics import confusion_matrix_table, evaluate_classification +from benchmark_utils import make_output_dir, read_table, slugify +from evaluate_benchmark import load_prediction, load_truth + + +SUMMARY_METRICS = ["accuracy", "e_accuracy", "precision", "recall", "f1", "mcc", "auc_pr"] +MODEL_NAME_ALIASES = { + "RealKcat": "CatRange", +} +PREFERRED_PREDICTION_FILES = [ + "realkcat_standardized.csv", + "catpred_standardized.csv", + "dlkcat_standardized.csv", + "unikp_standardized.csv", + "eitlem_standardized.csv", +] + + +def parse_args(): + parser = argparse.ArgumentParser(description="Evaluate a full benchmark suite.") + parser.add_argument("--suite-dir", required=True, help="Benchmark suite directory with suite_manifest.csv.") + return parser.parse_args() + + +def _display_model_name(model_name: str) -> str: + return MODEL_NAME_ALIASES.get(str(model_name), str(model_name)) + + +def _evaluate_set(truth_csv: Path, pred_paths, outdir: Path): + truth_df = load_truth(truth_csv) + parameter = str(truth_df["parameter"].iloc[0]).lower() + matched_dir = make_output_dir(outdir / "matched_tables") + conf_dir = make_output_dir(outdir / "confusion_matrices") + evaluable = [] + common_pair_ids = set(truth_df["pair_id"].astype(str)) + + for pred_path in pred_paths: + pred_df = load_prediction(pred_path) + pred_parameter = str(pred_df["parameter"].iloc[0]).lower() + if pred_parameter != parameter: + raise ValueError( + f"Parameter mismatch for {pred_path}: truth is {parameter}, predictions are {pred_parameter}" + ) + model_name = ( + str(pred_df["model_name"].dropna().iloc[0]) + if "model_name" in pred_df.columns and pred_df["model_name"].notna().any() + else Path(pred_path).stem + ) + model_name = _display_model_name(model_name) + merged = truth_df.merge(pred_df, on="pair_id", how="inner", suffixes=("_truth", "_pred")) + required_merge_cols = ["true_bin", "pred_bin"] + if "true_value" in merged.columns: + required_merge_cols.append("true_value") + if "pred_value" in merged.columns: + required_merge_cols.append("pred_value") + merged = merged.dropna(subset=required_merge_cols).copy() + common_pair_ids &= set(merged["pair_id"].astype(str)) + evaluable.append( + { + "pred_path": pred_path, + "pred_df": pred_df, + "model_name": model_name, + "merged": merged, + "prediction_rows": int(len(pred_df)), + "evaluable_rows": int(len(merged)), + } + ) + + comparable_truth = truth_df[truth_df["pair_id"].astype(str).isin(common_pair_ids)].copy() + comparable_truth.to_csv(outdir / "comparison_truth.csv", index=False) + + summary_rows = [] + truth_rows = len(truth_df) + comparison_rows = len(comparable_truth) + + for item in evaluable: + model_name = item["model_name"] + model_slug = slugify(model_name) + pred_df = item["pred_df"] + merged = item["merged"][item["merged"]["pair_id"].astype(str).isin(common_pair_ids)].copy() + pred_rows = item["prediction_rows"] + evaluable_rows = item["evaluable_rows"] + + if comparison_rows == 0 or merged.empty: + summary_rows.append( + { + "model_name": model_name, + "parameter": parameter, + "matched_rows": 0, + "truth_rows": truth_rows, + "comparison_rows": comparison_rows, + "prediction_rows": pred_rows, + "raw_evaluable_rows": evaluable_rows, + "coverage_vs_truth": evaluable_rows / truth_rows if truth_rows else np.nan, + "comparison_fraction": comparison_rows / truth_rows if truth_rows else np.nan, + "unmatched_truth_rows": truth_rows - evaluable_rows, + "extra_prediction_rows": pred_rows - evaluable_rows, + "accuracy": np.nan, + "precision": np.nan, + "recall": np.nan, + "f1": np.nan, + "mcc": np.nan, + "auc_pr": np.nan, + "e_accuracy": np.nan, + "n_samples": 0, + } + ) + continue + + merged["true_bin"] = merged["true_bin"].astype(int) + merged["pred_bin"] = merged["pred_bin"].astype(int) + + proba_cols = [ + f"prob_class_{idx}" + for idx in range(len(PARAMETER_BIN_EDGES[parameter]) - 1) + if f"prob_class_{idx}" in merged.columns + ] + y_proba = merged[proba_cols].to_numpy(dtype=float) if proba_cols else None + + metrics = evaluate_classification( + y_true=merged["true_bin"].to_numpy(dtype=int), + y_pred=merged["pred_bin"].to_numpy(dtype=int), + y_proba=y_proba, + ) + summary_rows.append( + { + "model_name": model_name, + "parameter": parameter, + "matched_rows": len(merged), + "truth_rows": truth_rows, + "comparison_rows": comparison_rows, + "prediction_rows": pred_rows, + "raw_evaluable_rows": evaluable_rows, + "coverage_vs_truth": evaluable_rows / truth_rows if truth_rows else np.nan, + "comparison_fraction": comparison_rows / truth_rows if truth_rows else np.nan, + "unmatched_truth_rows": truth_rows - evaluable_rows, + "extra_prediction_rows": pred_rows - evaluable_rows, + **metrics, + } + ) + + merged.to_csv(matched_dir / f"{model_slug}_matched.csv", index=False) + confusion_matrix_table( + merged["true_bin"].to_numpy(dtype=int), + merged["pred_bin"].to_numpy(dtype=int), + ).to_csv(conf_dir / f"{model_slug}_confusion_matrix.csv") + + summary_df = pd.DataFrame(summary_rows).sort_values( + by=["e_accuracy", "accuracy", "mcc"], + ascending=False, + na_position="last", + ) + summary_df.to_csv(outdir / "summary_metrics.csv", index=False) + (outdir / "summary_metrics.txt").write_text(summary_df.to_string(index=False) + "\n", encoding="utf-8") + return summary_df + + +def _aggregate_mean_std(df: pd.DataFrame, group_name: str) -> pd.DataFrame: + rows = [] + for model_name, model_df in df.groupby("model_name"): + for metric in SUMMARY_METRICS: + rows.append( + { + "group_name": group_name, + "model_name": model_name, + "metric": metric, + "mean": float(model_df[metric].mean()), + "std": float(model_df[metric].std(ddof=1)) if len(model_df) > 1 else 0.0, + "min": float(model_df[metric].min()), + "max": float(model_df[metric].max()), + "n_sets": int(len(model_df)), + } + ) + return pd.DataFrame(rows) + + +def _discover_prediction_files(pred_dir: Path): + preferred = [] + for filename in PREFERRED_PREDICTION_FILES: + path = pred_dir / filename + if path.exists(): + preferred.append(path) + + extras = sorted( + path for path in pred_dir.glob("*_standardized.csv") + if path.name not in PREFERRED_PREDICTION_FILES + ) + discovered = preferred + extras + if not discovered: + raise FileNotFoundError( + f"No standardized prediction files found in {pred_dir}. " + "Expected files ending in '_standardized.csv'." + ) + return discovered + + +def main() -> int: + args = parse_args() + + suite_dir = Path(args.suite_dir).resolve() + manifest_path = suite_dir / "suite_manifest.csv" + if not manifest_path.exists(): + raise FileNotFoundError(f"Suite manifest not found: {manifest_path}") + + manifest_df = pd.read_csv(manifest_path) + suite_results_dir = make_output_dir(suite_dir / "suite_results") + + summary_rows = [] + for row in manifest_df.itertuples(index=False): + set_dir = Path(row.truth_csv).resolve().parent + pred_dir = set_dir / "predictions" + pred_paths = _discover_prediction_files(pred_dir) + + eval_dir = make_output_dir(set_dir / "evaluation") + summary_df = _evaluate_set(Path(row.truth_csv), pred_paths, eval_dir) + summary_df["set_name"] = row.set_name + summary_df["comparison_group"] = row.comparison_group + summary_df["fold"] = int(row.fold) + summary_df["seqid_threshold"] = int(row.seqid_threshold) if not pd.isna(row.seqid_threshold) else np.nan + summary_rows.append(summary_df) + print(f"Evaluated {row.set_name}: {eval_dir}") + + all_summary = pd.concat(summary_rows, ignore_index=True) + all_summary.to_csv(suite_results_dir / "all_set_summary.csv", index=False) + + fold_test_df = all_summary[all_summary["comparison_group"] == "fold_test"].copy() + fold_test_df.to_csv(suite_results_dir / "fold_test_summary.csv", index=False) + _aggregate_mean_std(fold_test_df, "fold_test").to_csv( + suite_results_dir / "fold_test_mean_std.csv", index=False + ) + + fold5_test_df = all_summary[all_summary["set_name"] == "fold5_test"].copy() + fold5_test_df.to_csv(suite_results_dir / "fold5_test_summary.csv", index=False) + + fold5_seqid_df = all_summary[all_summary["comparison_group"] == "fold5_seqid"].copy() + fold5_seqid_df = fold5_seqid_df.sort_values(["seqid_threshold", "model_name"]) + fold5_seqid_df.to_csv(suite_results_dir / "fold5_seqid_summary.csv", index=False) + + print(f"Wrote suite summaries to {suite_results_dir}") + return 0 + + +if __name__ == "__main__": + raise SystemExit(main()) diff --git a/models/CatRange/benchmarks/retrained_comparators/examples/catpred_kcat_output_example.csv b/models/CatRange/benchmarks/retrained_comparators/examples/catpred_kcat_output_example.csv new file mode 100644 index 00000000..f2893554 --- /dev/null +++ b/models/CatRange/benchmarks/retrained_comparators/examples/catpred_kcat_output_example.csv @@ -0,0 +1,5 @@ +pair_id,SMILES,sequence,pdbpath,substrate_name,Prediction_(s^(-1)),Prediction_log10,SD_total,SD_aleatoric,SD_epistemic +pair_001,C1=CC=C(C(=C1)O)O,MVHVRKNHLTMTAEEKRRFVHAVLEIKRRGIYDRFVKLHIQINSTDYLDKETGKRLGHVNPGFLPWHRQYLLKFEQALQKVDPRVTLPYWDWTTDHGENSPLWSDTFMGGNGRPGDRRVMTGPFARRNGWKLNISVIPEGPEDPALNGNYTHDDRDYLVRDFGTLTPDLPTPQELEQTLDLTVYDCPPWNHTSGGTPPYESFRNHLEGYTKFAWEPRLGKLHGAAHVWTGGHMMYIGSPNDPVFFLNHCMIDRCWALWQARHPDVPHYLPTVPTQDVPDLNTPLGPWHTKTPADLLDHTRFYTYDQ,pair_001,Catechol,3.1,0.491362,0.11,0.07,0.04 +pair_002,C1=CC=C(C(=C1)C(=O)O)NC2C(C(C(O2)COP(=O)(O)O)O)O,MSVINFTGSSGPLVKVCGLQSTEAAECALDSDADLLGIICVPNRKRTIDPVIARKISSLVKAYKNSSGTPKYLVGVFRNQPKEDVLALVNDYGIDIVQLHGDESWQEYQEFLGLPVIKRLVFPKDCNILLSAASQKPHSFIPLFDSEAGGTGELLDWNSISDWVGRQESPESLHFMLAGGLTPENVGDALRLNGVIGVDVSGGVETNGVKDSNKIANFVKNAKK,pair_002,N-(5-Phospho-D-ribosyl)anthranilate,51.0,1.707570,0.13,0.08,0.05 +pair_003,C(CC(C(=O)O)N)CN=C(N)N,MSLGIRYLALLPLFVITACQQPVNYNPPATQVAQVQPAIVNNSWIEISRSALDFNVKKVQSLLGKQSSLCAVLKGDAYGHDLSLVAPIMIENNVKCIGVTNNQELKEVRDLGFKGRLMRVRNATEQEMAQATNYNVEELIGDLDMAKRLDAIAKQQNKVIPIHLALNSGGMSRNGLEVDNKSGLEKAKQISQLANLKVVGIMSHYPEEDANKVREDLARFKQQSQQVLEVMGLERNNVTLHMANTFATITVPESWLDMVRVGGIFYGDTIASTDYKRVMTFKSNIASINYYPKGNTVGYDRTYTLKRDSVLANIPVGYADGYRRVFSNAGHALIAGQRVPVLGKTSMNTVIVDITSLNNIKPGDEVVFFGKQGNSEITAEEIEDISGALFTEMSILWGATNQRVLVD,pair_003,L-Arginine,0.2,-0.698970,0.10,0.06,0.04 + diff --git a/models/CatRange/benchmarks/retrained_comparators/examples/dlkcat_input_example.tsv b/models/CatRange/benchmarks/retrained_comparators/examples/dlkcat_input_example.tsv new file mode 100644 index 00000000..356205cd --- /dev/null +++ b/models/CatRange/benchmarks/retrained_comparators/examples/dlkcat_input_example.tsv @@ -0,0 +1,5 @@ +Substrate Name Substrate SMILES Protein Sequence pair_id +Catechol C1=CC=C(C(=C1)O)O MVHVRKNHLTMTAEEKRRFVHAVLEIKRRGIYDRFVKLHIQINSTDYLDKETGKRLGHVNPGFLPWHRQYLLKFEQALQKVDPRVTLPYWDWTTDHGENSPLWSDTFMGGNGRPGDRRVMTGPFARRNGWKLNISVIPEGPEDPALNGNYTHDDRDYLVRDFGTLTPDLPTPQELEQTLDLTVYDCPPWNHTSGGTPPYESFRNHLEGYTKFAWEPRLGKLHGAAHVWTGGHMMYIGSPNDPVFFLNHCMIDRCWALWQARHPDVPHYLPTVPTQDVPDLNTPLGPWHTKTPADLLDHTRFYTYDQ pair_001 +N-(5-Phospho-D-ribosyl)anthranilate C1=CC=C(C(=C1)C(=O)O)NC2C(C(C(O2)COP(=O)(O)O)O)O MSVINFTGSSGPLVKVCGLQSTEAAECALDSDADLLGIICVPNRKRTIDPVIARKISSLVKAYKNSSGTPKYLVGVFRNQPKEDVLALVNDYGIDIVQLHGDESWQEYQEFLGLPVIKRLVFPKDCNILLSAASQKPHSFIPLFDSEAGGTGELLDWNSISDWVGRQESPESLHFMLAGGLTPENVGDALRLNGVIGVDVSGGVETNGVKDSNKIANFVKNAKK pair_002 +L-Arginine C(CC(C(=O)O)N)CN=C(N)N MSLGIRYLALLPLFVITACQQPVNYNPPATQVAQVQPAIVNNSWIEISRSALDFNVKKVQSLLGKQSSLCAVLKGDAYGHDLSLVAPIMIENNVKCIGVTNNQELKEVRDLGFKGRLMRVRNATEQEMAQATNYNVEELIGDLDMAKRLDAIAKQQNKVIPIHLALNSGGMSRNGLEVDNKSGLEKAKQISQLANLKVVGIMSHYPEEDANKVREDLARFKQQSQQVLEVMGLERNNVTLHMANTFATITVPESWLDMVRVGGIFYGDTIASTDYKRVMTFKSNIASINYYPKGNTVGYDRTYTLKRDSVLANIPVGYADGYRRVFSNAGHALIAGQRVPVLGKTSMNTVIVDITSLNNIKPGDEVVFFGKQGNSEITAEEIEDISGALFTEMSILWGATNQRVLVD pair_003 + diff --git a/models/CatRange/benchmarks/retrained_comparators/examples/dlkcat_output_example.tsv b/models/CatRange/benchmarks/retrained_comparators/examples/dlkcat_output_example.tsv new file mode 100644 index 00000000..8a6a40ce --- /dev/null +++ b/models/CatRange/benchmarks/retrained_comparators/examples/dlkcat_output_example.tsv @@ -0,0 +1,4 @@ +Substrate Name Substrate SMILES Protein Sequence Kcat value (1/s) +Catechol C1=CC=C(C(=C1)O)O MVHVRKNHLTMTAEEKRRFVHAVLEIKRRGIYDRFVKLHIQINSTDYLDKETGKRLGHVNPGFLPWHRQYLLKFEQALQKVDPRVTLPYWDWTTDHGENSPLWSDTFMGGNGRPGDRRVMTGPFARRNGWKLNISVIPEGPEDPALNGNYTHDDRDYLVRDFGTLTPDLPTPQELEQTLDLTVYDCPPWNHTSGGTPPYESFRNHLEGYTKFAWEPRLGKLHGAAHVWTGGHMMYIGSPNDPVFFLNHCMIDRCWALWQARHPDVPHYLPTVPTQDVPDLNTPLGPWHTKTPADLLDHTRFYTYDQ 2.6097 +N-(5-Phospho-D-ribosyl)anthranilate C1=CC=C(C(=C1)C(=O)O)NC2C(C(C(O2)COP(=O)(O)O)O)O MSVINFTGSSGPLVKVCGLQSTEAAECALDSDADLLGIICVPNRKRTIDPVIARKISSLVKAYKNSSGTPKYLVGVFRNQPKEDVLALVNDYGIDIVQLHGDESWQEYQEFLGLPVIKRLVFPKDCNILLSAASQKPHSFIPLFDSEAGGTGELLDWNSISDWVGRQESPESLHFMLAGGLTPENVGDALRLNGVIGVDVSGGVETNGVKDSNKIANFVKNAKK 57.4268 +L-Arginine C(CC(C(=O)O)N)CN=C(N)N MSLGIRYLALLPLFVITACQQPVNYNPPATQVAQVQPAIVNNSWIEISRSALDFNVKKVQSLLGKQSSLCAVLKGDAYGHDLSLVAPIMIENNVKCIGVTNNQELKEVRDLGFKGRLMRVRNATEQEMAQATNYNVEELIGDLDMAKRLDAIAKQQNKVIPIHLALNSGGMSRNGLEVDNKSGLEKAKQISQLANLKVVGIMSHYPEEDANKVREDLARFKQQSQQVLEVMGLERNNVTLHMANTFATITVPESWLDMVRVGGIFYGDTIASTDYKRVMTFKSNIASINYYPKGNTVGYDRTYTLKRDSVLANIPVGYADGYRRVFSNAGHALIAGQRVPVLGKTSMNTVIVDITSLNNIKPGDEVVFFGKQGNSEITAEEIEDISGALFTEMSILWGATNQRVLVD 37.3847 diff --git a/models/CatRange/benchmarks/retrained_comparators/examples/master_kcat_example.csv b/models/CatRange/benchmarks/retrained_comparators/examples/master_kcat_example.csv new file mode 100644 index 00000000..58b15919 --- /dev/null +++ b/models/CatRange/benchmarks/retrained_comparators/examples/master_kcat_example.csv @@ -0,0 +1,5 @@ +pair_id,substrate_name,smiles,sequence,true_kcat +pair_001,Catechol,C1=CC=C(C(=C1)O)O,MVHVRKNHLTMTAEEKRRFVHAVLEIKRRGIYDRFVKLHIQINSTDYLDKETGKRLGHVNPGFLPWHRQYLLKFEQALQKVDPRVTLPYWDWTTDHGENSPLWSDTFMGGNGRPGDRRVMTGPFARRNGWKLNISVIPEGPEDPALNGNYTHDDRDYLVRDFGTLTPDLPTPQELEQTLDLTVYDCPPWNHTSGGTPPYESFRNHLEGYTKFAWEPRLGKLHGAAHVWTGGHMMYIGSPNDPVFFLNHCMIDRCWALWQARHPDVPHYLPTVPTQDVPDLNTPLGPWHTKTPADLLDHTRFYTYDQ,2.6 +pair_002,N-(5-Phospho-D-ribosyl)anthranilate,C1=CC=C(C(=C1)C(=O)O)NC2C(C(C(O2)COP(=O)(O)O)O)O,MSVINFTGSSGPLVKVCGLQSTEAAECALDSDADLLGIICVPNRKRTIDPVIARKISSLVKAYKNSSGTPKYLVGVFRNQPKEDVLALVNDYGIDIVQLHGDESWQEYQEFLGLPVIKRLVFPKDCNILLSAASQKPHSFIPLFDSEAGGTGELLDWNSISDWVGRQESPESLHFMLAGGLTPENVGDALRLNGVIGVDVSGGVETNGVKDSNKIANFVKNAKK,57.4 +pair_003,L-Arginine,C(CC(C(=O)O)N)CN=C(N)N,MSLGIRYLALLPLFVITACQQPVNYNPPATQVAQVQPAIVNNSWIEISRSALDFNVKKVQSLLGKQSSLCAVLKGDAYGHDLSLVAPIMIENNVKCIGVTNNQELKEVRDLGFKGRLMRVRNATEQEMAQATNYNVEELIGDLDMAKRLDAIAKQQNKVIPIHLALNSGGMSRNGLEVDNKSGLEKAKQISQLANLKVVGIMSHYPEEDANKVREDLARFKQQSQQVLEVMGLERNNVTLHMANTFATITVPESWLDMVRVGGIFYGDTIASTDYKRVMTFKSNIASINYYPKGNTVGYDRTYTLKRDSVLANIPVGYADGYRRVFSNAGHALIAGQRVPVLGKTSMNTVIVDITSLNNIKPGDEVVFFGKQGNSEITAEEIEDISGALFTEMSILWGATNQRVLVD,0.05 + diff --git a/models/CatRange/benchmarks/retrained_comparators/import_realkcat_partitions.py b/models/CatRange/benchmarks/retrained_comparators/import_realkcat_partitions.py new file mode 100644 index 00000000..753ea7d5 --- /dev/null +++ b/models/CatRange/benchmarks/retrained_comparators/import_realkcat_partitions.py @@ -0,0 +1,190 @@ +#!/usr/bin/env python3 +"""Import exact CatRange fold partitions into the standalone benchmark workspace.""" + +import argparse +from pathlib import Path + +import pandas as pd + +from benchmark_utils import make_output_dir, safe_log10 + + +_PROCESSED_SUBDIR = { + "esmc": "esmc_1152d", +} + +_MASTER_RAW_FILE = "data/raw/WT_MD_database_v1_curated_no_OOD_nodups_esmc.xlsx" + + +def parse_args(): + parser = argparse.ArgumentParser(description="Import exact CatRange partitions for benchmarking.") + parser.add_argument("--realkcat-root", required=True, help="Path to the CatRange repository root.") + parser.add_argument("--parameter", required=True, choices=["kcat", "km"], help="Partition parameter to import.") + parser.add_argument("--fold", required=True, type=int, choices=[1, 2, 3, 4, 5], help="Fold number.") + parser.add_argument("--embedding", default="esmc", choices=["esmc"], help="Embedding partition set to use.") + parser.add_argument("--output-dir", required=True, help="Where benchmark-ready files should be written.") + return parser.parse_args() + + +def _partition_workbook(realkcat_root, parameter, fold, embedding): + subdir = _PROCESSED_SUBDIR[embedding] + return ( + Path(realkcat_root) + / "data" + / "processed" + / subdir + / "fold_{}_{}".format(fold, parameter) + / "fold{}_partitions_and_thresholds_by_length.xlsx".format(fold) + ) + + +def _load_split_sheet(workbook_path, sheet_name, split_name): + df = pd.read_excel(workbook_path, sheet_name=sheet_name) + df["split"] = split_name + return df + + +def _build_pair_id(row): + source = str(row.get("source", "")).strip() + split = str(row.get("split", "")).strip() + original_idx = int(row["original_df_idx"]) + return "{}_{}_idx{:06d}".format(split, source or "UNK", original_idx) + + +def _write_catpred_files(df, outdir): + all_df = pd.DataFrame( + { + "pair_id": df["pair_id"], + "split": df["split"], + "SMILES": df["smiles"], + "sequence": df["sequence"], + "pdbpath": df["pair_id"], + "substrate_name": df["substrate_name"], + } + ) + all_df.to_csv(outdir / "catpred_input.csv", index=False) + for split_name in ["train", "val", "test"]: + split_df = all_df[all_df["split"] == split_name].copy() + split_df.to_csv(outdir / "catpred_input_{}.csv".format(split_name), index=False) + + +def _write_dlkcat_files(df, outdir): + all_df = pd.DataFrame( + { + "Substrate Name": df["substrate_name"], + "Substrate SMILES": df["smiles"], + "Protein Sequence": df["sequence"], + "pair_id": df["pair_id"], + "split": df["split"], + } + ) + all_df.to_csv(outdir / "dlkcat_input.tsv", sep="\t", index=False) + for split_name in ["train", "val", "test"]: + split_df = all_df[all_df["split"] == split_name].copy() + split_df.to_csv(outdir / "dlkcat_input_{}.tsv".format(split_name), sep="\t", index=False) + + +def main(): + args = parse_args() + + realkcat_root = Path(args.realkcat_root) + workbook_path = _partition_workbook(realkcat_root, args.parameter, args.fold, args.embedding) + master_path = realkcat_root / _MASTER_RAW_FILE + + if not workbook_path.exists(): + raise FileNotFoundError("CatRange partition workbook not found: {}".format(workbook_path)) + if not master_path.exists(): + raise FileNotFoundError("CatRange master metadata workbook not found: {}".format(master_path)) + + outdir = make_output_dir(args.output_dir) + + part_train = _load_split_sheet(workbook_path, "train_partition", "train") + part_val = _load_split_sheet(workbook_path, "val_partition", "val") + part_test = _load_split_sheet(workbook_path, "test_partition", "test") + partitions = pd.concat([part_train, part_val, part_test], ignore_index=True) + + master_df = pd.read_excel(master_path, sheet_name="kcat_km_entries") + master_df = master_df.reset_index().rename(columns={"index": "original_df_idx"}) + + meta_cols = [ + "original_df_idx", + "ECNumber", + "Substrate", + "Organism", + "Unit_kcat", + "Unit_km", + "mutantSites_kcat", + "mutantSites_km", + "Type", + "EnzymeType", + "ECPathway", + "pH", + "Temperature", + "Source", + "Smiles", + "Isomeric_SMILES", + "sequence", + "source", + ] + meta_cols = [col for col in meta_cols if col in master_df.columns] + metadata = master_df[meta_cols].copy() + + merged = partitions.merge(metadata, on="original_df_idx", how="left", suffixes=("", "_meta")) + merged["pair_id"] = merged.apply(_build_pair_id, axis=1) + merged["parameter"] = args.parameter + merged["embedding"] = args.embedding + merged["fold"] = args.fold + + if args.parameter == "kcat": + merged["true_value"] = pd.to_numeric(merged["kcat_Value"], errors="coerce") + merged["true_unit"] = merged["Unit_kcat"].fillna("s^(-1)") + else: + merged["true_value"] = pd.to_numeric(merged["km_Value"], errors="coerce") + merged["true_unit"] = merged["Unit_km"].fillna("M") + + merged["true_log10"] = safe_log10(merged["true_value"]) + + standardized = pd.DataFrame( + { + "pair_id": merged["pair_id"], + "split": merged["split"], + "parameter": merged["parameter"], + "embedding": merged["embedding"], + "fold": merged["fold"], + "source_partition": merged["source"], + "original_df_idx": merged["original_df_idx"], + "ecnumber": merged["ECNumber"], + "organism": merged["Organism"], + "substrate_name": merged["Substrate"], + "smiles": merged["Isomeric_SMILES"], + "sequence": merged["sequence"], + "true_value": merged["true_value"], + "true_log10": merged["true_log10"], + "true_unit": merged["true_unit"], + "enzyme_type": merged["EnzymeType"] if "EnzymeType" in merged.columns else "", + "assay_source": merged["Source"] if "Source" in merged.columns else "", + "mutant_sites": merged["mutantSites_kcat"] if args.parameter == "kcat" and "mutantSites_kcat" in merged.columns else ( + merged["mutantSites_km"] if args.parameter == "km" and "mutantSites_km" in merged.columns else "" + ), + } + ) + + master_out = outdir / "realkcat_partition_master.csv" + truth_out = outdir / "truth_standardized.csv" + standardized.to_csv(master_out, index=False) + standardized.to_csv(truth_out, index=False) + + _write_catpred_files(standardized, outdir) + if args.parameter == "kcat": + _write_dlkcat_files(standardized, outdir) + + print("Imported CatRange partitions from:", workbook_path) + print("Wrote master table: ", master_out) + print("Wrote truth table: ", truth_out) + print("Split counts:") + print(standardized["split"].value_counts().sort_index().to_string()) + return 0 + + +if __name__ == "__main__": + raise SystemExit(main()) diff --git a/models/CatRange/benchmarks/retrained_comparators/normalize_catpred.py b/models/CatRange/benchmarks/retrained_comparators/normalize_catpred.py new file mode 100644 index 00000000..8268c976 --- /dev/null +++ b/models/CatRange/benchmarks/retrained_comparators/normalize_catpred.py @@ -0,0 +1,97 @@ +#!/usr/bin/env python3 +"""Normalize CatPred output into the shared benchmark schema.""" + +import argparse +from pathlib import Path + +import numpy as np +import pandas as pd + +from benchmark_constants import CATPRED_LINEAR_COLUMNS, CATPRED_LOG_COLUMNS +from benchmark_utils import make_output_dir, read_table, resolve_pair_ids, safe_log10 + + +_REALKCAT_TARGET_UNITS = { + "kcat": "s^(-1)", + "km": "M", + "ki": "M", +} + + +def _convert_catpred_to_realkcat_units(pred_value, pred_log10, parameter): + """CatPred reports km/ki in mM; CatRange bins km in M.""" + parameter = parameter.lower() + if parameter in {"km", "ki"}: + return pred_value / 1000.0, pred_log10 - 3.0 + return pred_value, pred_log10 + + +def parse_args(): + parser = argparse.ArgumentParser(description="Normalize CatPred output for benchmarking.") + parser.add_argument("--input-csv", required=True, help="CatPred output CSV.") + parser.add_argument("--output-csv", required=True, help="Where to write the standardized CSV.") + parser.add_argument("--parameter", required=True, choices=["kcat", "km", "ki"], help="Predicted parameter.") + parser.add_argument("--pair-id-column", default="pair_id", help="Existing pair_id column if present.") + parser.add_argument("--sequence-column", default="sequence", help="Sequence column in CatPred output.") + parser.add_argument("--smiles-column", default="SMILES", help="SMILES column in CatPred output.") + parser.add_argument("--substrate-name-column", default="substrate_name", help="Optional substrate-name column.") + parser.add_argument("--pdbpath-column", default="pdbpath", help="Optional pdbpath column.") + parser.add_argument("--model-name", default="CatPred", help="Model name written to the standardized output.") + return parser.parse_args() + + +def main() -> int: + args = parse_args() + df = read_table(args.input_csv) + + pair_ids = resolve_pair_ids( + df, + sequence_col=args.sequence_column, + smiles_col=args.smiles_column, + substrate_name_col=args.substrate_name_column, + pair_id_col=args.pair_id_column, + ) + + linear_col = CATPRED_LINEAR_COLUMNS[args.parameter] + log_col = CATPRED_LOG_COLUMNS[args.parameter] + + if linear_col in df.columns: + pred_value = pd.to_numeric(df[linear_col], errors="coerce") + elif log_col in df.columns: + pred_value = pd.Series(np.power(10.0, pd.to_numeric(df[log_col], errors="coerce")), index=df.index, dtype=float) + else: + raise ValueError( + f"Could not find CatPred prediction columns for {args.parameter}. " + f"Expected one of: {linear_col}, {log_col}" + ) + + pred_log10 = pd.to_numeric(df[log_col], errors="coerce") if log_col in df.columns else safe_log10(pred_value) + pred_value, pred_log10 = _convert_catpred_to_realkcat_units(pred_value, pred_log10, args.parameter) + + out_df = pd.DataFrame( + { + "pair_id": pair_ids, + "parameter": args.parameter, + "model_name": args.model_name, + "sequence": df[args.sequence_column].astype(str), + "smiles": df[args.smiles_column].astype(str), + "substrate_name": df[args.substrate_name_column].astype(str) if args.substrate_name_column in df.columns else "", + "pdbpath": df[args.pdbpath_column].astype(str) if args.pdbpath_column in df.columns else "", + "pred_value": pred_value, + "pred_log10": pred_log10, + "pred_unit": _REALKCAT_TARGET_UNITS[args.parameter], + "sd_total": pd.to_numeric(df["SD_total"], errors="coerce") if "SD_total" in df.columns else np.nan, + "sd_aleatoric": pd.to_numeric(df["SD_aleatoric"], errors="coerce") if "SD_aleatoric" in df.columns else np.nan, + "sd_epistemic": pd.to_numeric(df["SD_epistemic"], errors="coerce") if "SD_epistemic" in df.columns else np.nan, + } + ) + + out_file = Path(args.output_csv) + make_output_dir(out_file.parent) + pd.DataFrame(out_df).to_csv(out_file, index=False) + print(f"Wrote standardized CatPred output: {out_file}") + return 0 + + +if __name__ == "__main__": + raise SystemExit(main()) diff --git a/models/CatRange/benchmarks/retrained_comparators/normalize_dlkcat.py b/models/CatRange/benchmarks/retrained_comparators/normalize_dlkcat.py new file mode 100644 index 00000000..b582ad77 --- /dev/null +++ b/models/CatRange/benchmarks/retrained_comparators/normalize_dlkcat.py @@ -0,0 +1,66 @@ +#!/usr/bin/env python3 +"""Normalize DLKcat output into the shared benchmark schema.""" + +import argparse +from pathlib import Path + +import pandas as pd + +from benchmark_constants import DLKCAT_OUTPUT_COLUMN +from benchmark_utils import read_table, resolve_pair_ids, safe_log10 + + +def parse_args(): + parser = argparse.ArgumentParser(description="Normalize DLKcat output for benchmarking.") + parser.add_argument("--input-tsv", required=True, help="DLKcat input TSV used for prediction.") + parser.add_argument("--output-tsv", required=True, help="DLKcat prediction output TSV.") + parser.add_argument("--output-csv", required=True, help="Where to write the standardized CSV.") + parser.add_argument("--model-name", default="DLKcat", help="Model name written to the standardized output.") + return parser.parse_args() + + +def main() -> int: + args = parse_args() + + input_df = read_table(args.input_tsv, sep="\t") + output_df = read_table(args.output_tsv, sep="\t") + + if len(input_df) != len(output_df): + raise ValueError( + "DLKcat input/output row counts do not match: " + f"{len(input_df)} input rows vs {len(output_df)} output rows." + ) + + pair_ids = resolve_pair_ids( + input_df, + sequence_col="Protein Sequence", + smiles_col="Substrate SMILES", + substrate_name_col="Substrate Name", + pair_id_col="pair_id", + ) + + pred_value = pd.to_numeric(output_df[DLKCAT_OUTPUT_COLUMN], errors="coerce") + + standardized = pd.DataFrame( + { + "pair_id": pair_ids, + "parameter": "kcat", + "model_name": args.model_name, + "sequence": input_df["Protein Sequence"].astype(str), + "smiles": input_df["Substrate SMILES"].astype(str), + "substrate_name": input_df["Substrate Name"].astype(str), + "pred_value": pred_value, + "pred_log10": safe_log10(pred_value), + "pred_unit": "s^(-1)", + } + ) + + output_path = Path(args.output_csv) + output_path.parent.mkdir(parents=True, exist_ok=True) + standardized.to_csv(output_path, index=False) + print(f"Wrote standardized DLKcat output: {output_path}") + return 0 + + +if __name__ == "__main__": + raise SystemExit(main()) diff --git a/models/CatRange/benchmarks/retrained_comparators/notebook_pipeline.py b/models/CatRange/benchmarks/retrained_comparators/notebook_pipeline.py new file mode 100644 index 00000000..af1f2525 --- /dev/null +++ b/models/CatRange/benchmarks/retrained_comparators/notebook_pipeline.py @@ -0,0 +1,621 @@ +#!/usr/bin/env python3 +"""Notebook-friendly wrappers for the CatRange/CatPred/DLKcat/UniKP/EITLEM benchmark workflow.""" + +import json +import os +import shlex +import subprocess +import sys +from pathlib import Path +from typing import Iterable, Optional, Sequence + +import pandas as pd + + +WORKSPACE_ROOT = Path(__file__).resolve().parent +if str(WORKSPACE_ROOT) not in sys.path: + sys.path.insert(0, str(WORKSPACE_ROOT)) + +import build_realkcat_kcat_benchmark_suite as build_suite_mod + + +def _resolve(pathlike) -> Path: + return Path(pathlike).expanduser().absolute() + + +def _print_command(cmd: Sequence[object]) -> None: + rendered = " ".join(shlex.quote(str(part)) for part in cmd) + print(f"$ {rendered}") + + +def run_subprocess(cmd: Sequence[object], cwd=None, env=None) -> None: + _print_command(cmd) + subprocess.run( + [str(part) for part in cmd], + cwd=str(_resolve(cwd)) if cwd else None, + env=env, + check=True, + ) + + +def _env_with_pythonpath(extra_path) -> dict: + env = os.environ.copy() + current = env.get("PYTHONPATH", "") + extra = str(_resolve(extra_path)) + env["PYTHONPATH"] = extra if not current else f"{extra}:{current}" + return env + + +def _probe_torch_runtime(python_executable) -> dict: + probe_cmd = [ + str(_resolve(python_executable)), + "-c", + ( + "import json\n" + "payload = {'import_ok': False, 'cuda_available': False, 'torch_version': None, 'cuda_version': None}\n" + "try:\n" + " import torch\n" + " payload.update({\n" + " 'import_ok': True,\n" + " 'cuda_available': bool(torch.cuda.is_available()),\n" + " 'torch_version': getattr(torch, '__version__', None),\n" + " 'cuda_version': getattr(torch.version, 'cuda', None),\n" + " })\n" + "except Exception as exc:\n" + " payload['error'] = str(exc)\n" + "print(json.dumps(payload))\n" + ), + ] + result = subprocess.run(probe_cmd, capture_output=True, text=True, check=False) + if result.returncode != 0: + return { + "import_ok": False, + "cuda_available": False, + "error": result.stderr.strip() or result.stdout.strip() or f"probe exited {result.returncode}", + } + try: + return json.loads(result.stdout.strip()) + except json.JSONDecodeError: + return { + "import_ok": False, + "cuda_available": False, + "error": f"unparseable torch probe output: {result.stdout.strip()}", + } + + +def resolve_torch_device(python_executable, requested: str = "auto", label: str = "model") -> str: + requested = str(requested).strip().lower() + if requested not in {"auto", "cuda", "cpu"}: + return requested + if requested == "cpu": + print(f"{label}: using requested device cpu") + return "cpu" + + runtime = _probe_torch_runtime(python_executable) + cuda_available = bool(runtime.get("cuda_available")) + torch_version = runtime.get("torch_version") or "unknown" + cuda_version = runtime.get("cuda_version") or "cpu-only" + + if requested == "auto": + resolved = "cuda" if cuda_available else "cpu" + print( + f"{label}: resolved device {resolved} from {python_executable} " + f"(torch={torch_version}, cuda={cuda_version})" + ) + return resolved + + if cuda_available: + print( + f"{label}: using requested device cuda from {python_executable} " + f"(torch={torch_version}, cuda={cuda_version})" + ) + return "cuda" + + reason = runtime.get("error") or f"torch={torch_version}, cuda={cuda_version}" + print(f"{label}: requested cuda but target env has no usable CUDA runtime ({reason}); falling back to cpu") + return "cpu" + + +def resolve_torch_gpu_flag(python_executable, requested: bool, label: str = "model") -> bool: + if not requested: + print(f"{label}: GPU disabled by configuration") + return False + resolved = resolve_torch_device(python_executable, requested="cuda", label=label) + return resolved == "cuda" + + +def _filter_specs(set_names: Optional[Iterable[str]] = None): + if not set_names: + return list(build_suite_mod._SET_SPECS) + keep = {str(name) for name in set_names} + return [spec for spec in build_suite_mod._SET_SPECS if str(spec["set_name"]) in keep] + + +def build_suite( + realkcat_root, + output_dir, + parameter: str = "kcat", + embedding: str = "esmc", + set_names: Optional[Iterable[str]] = None, +) -> pd.DataFrame: + """Build the benchmark suite from the exact CatRange fold workbooks.""" + realkcat_root = _resolve(realkcat_root) + output_dir = build_suite_mod.make_output_dir(_resolve(output_dir)) + master_path = realkcat_root / build_suite_mod._MASTER_RAW_FILE + if not master_path.exists(): + raise FileNotFoundError(f"CatRange master workbook not found: {master_path}") + + master_df = pd.read_excel(master_path, sheet_name="kcat_km_entries") + master_df = master_df.reset_index().rename(columns={"index": "original_df_idx"}) + + rows = [] + specs = _filter_specs(set_names) + if not specs: + raise ValueError("No benchmark set specifications matched the requested set_names.") + + for spec in specs: + row = build_suite_mod._build_set( + realkcat_root=realkcat_root, + master_df=master_df, + output_dir=output_dir, + parameter=parameter, + embedding=embedding, + spec=spec, + ) + rows.append(row) + print( + f"Built {row['set_name']}: n={row['n_rows']} rows, " + f"{row['n_unique_sequences']} unique sequences" + ) + + manifest_df = pd.DataFrame(rows).sort_values(["comparison_group", "fold", "seqid_threshold", "set_name"]) + manifest_path = output_dir / "suite_manifest.csv" + manifest_df.to_csv(manifest_path, index=False) + build_suite_mod.write_json( + output_dir / "suite_metadata.json", + { + "parameter": parameter, + "embedding": embedding, + "n_sets": int(len(manifest_df)), + "manifest_csv": str(manifest_path.resolve()), + }, + ) + print(f"Wrote suite manifest: {manifest_path}") + return manifest_df + + +def run_realkcat_predictions( + realkcat_root, + suite_dir, + python_executable, + parameter: str = "kcat", + embedding: str = "esmc", + model_name: str = "CatRange", +): + """Run CatRange predictions for every suite set.""" + cmd = [ + _resolve(python_executable), + WORKSPACE_ROOT / "predict_realkcat_suite.py", + "--realkcat-root", + _resolve(realkcat_root), + "--suite-dir", + _resolve(suite_dir), + "--parameter", + parameter, + "--embedding", + embedding, + "--model-name", + model_name, + ] + run_subprocess(cmd, cwd=WORKSPACE_ROOT) + return sorted(_resolve(suite_dir).glob("sets/*/predictions/realkcat_standardized.csv")) + + +def build_catpred_protein_records( + suite_dir, + python_executable, + esm_vendor, + device: str = "auto", + max_batch_size: int = 4, + max_batch_tokens: int = 6000, + cache_dir=None, +) -> pd.DataFrame: + """Build CatPred `protein_records.json.gz` files for the suite.""" + device = resolve_torch_device(python_executable, requested=device, label="CatPred ESM2 embeddings") + cmd = [ + _resolve(python_executable), + WORKSPACE_ROOT / "build_catpred_protein_records.py", + "--suite-dir", + _resolve(suite_dir), + "--device", + device, + "--max-batch-size", + str(max_batch_size), + "--max-batch-tokens", + str(max_batch_tokens), + ] + if cache_dir: + cmd.extend(["--cache-dir", _resolve(cache_dir)]) + run_subprocess(cmd, cwd=WORKSPACE_ROOT, env=_env_with_pythonpath(esm_vendor)) + return pd.read_csv(_resolve(suite_dir) / "suite_manifest.csv") + + +def run_catpred_predictions( + suite_dir, + checkpoint_dir, + repo_root, + python_executable, + parameter: str = "kcat", + use_gpu: bool = False, + overwrite: bool = False, + set_names: Optional[Iterable[str]] = None, +): + """Run CatPred predictions for the suite.""" + use_gpu = resolve_torch_gpu_flag(python_executable, requested=use_gpu, label="CatPred inference") + cmd = [ + _resolve(python_executable), + WORKSPACE_ROOT / "run_catpred_suite.py", + "--suite-dir", + _resolve(suite_dir), + "--checkpoint-dir", + _resolve(checkpoint_dir), + "--repo-root", + _resolve(repo_root), + "--parameter", + parameter, + ] + if use_gpu: + cmd.append("--use-gpu") + if overwrite: + cmd.append("--overwrite") + for set_name in set_names or []: + cmd.extend(["--set-name", str(set_name)]) + run_subprocess(cmd, cwd=WORKSPACE_ROOT) + return sorted(_resolve(suite_dir).glob("sets/*/predictions/catpred_standardized.csv")) + + +def run_catpred_retrained_predictions( + suite_dir, + realkcat_root, + repo_root, + python_executable, + parameter: str = "kcat", + embedding: str = "esmc", + esm_vendor=None, + device: str = "auto", + gpu_index: int = 0, + epochs: int = 30, + ensemble_size: int = 1, + batch_size: int = 16, + seq_embed_dim: int = 36, + seq_self_attn_nheads: int = 6, + loss_function: str = "mve", + max_batch_size: int = 4, + max_batch_tokens: int = 6000, + folds=None, + overwrite: bool = False, +): + """Retrain CatPred per CatRange fold and predict all suite sets.""" + device = resolve_torch_device(python_executable, requested=device, label="CatPred retraining") + cmd = [ + _resolve(python_executable), + WORKSPACE_ROOT / "run_catpred_retrain_suite.py", + "--suite-dir", + _resolve(suite_dir), + "--realkcat-root", + _resolve(realkcat_root), + "--repo-root", + _resolve(repo_root), + "--python-executable", + _resolve(python_executable), + "--parameter", + parameter, + "--embedding", + embedding, + "--device", + device, + "--gpu-index", + str(gpu_index), + "--epochs", + str(epochs), + "--ensemble-size", + str(ensemble_size), + "--batch-size", + str(batch_size), + "--seq-embed-dim", + str(seq_embed_dim), + "--seq-self-attn-nheads", + str(seq_self_attn_nheads), + "--loss-function", + str(loss_function), + "--max-batch-size", + str(max_batch_size), + "--max-batch-tokens", + str(max_batch_tokens), + ] + if esm_vendor: + cmd.extend(["--esm-vendor", _resolve(esm_vendor)]) + for fold in folds or []: + cmd.extend(["--fold", str(fold)]) + if overwrite: + cmd.append("--overwrite") + run_subprocess(cmd, cwd=WORKSPACE_ROOT) + return sorted(_resolve(suite_dir).glob("sets/*/predictions/catpred_standardized.csv")) + + +def run_dlkcat_predictions( + suite_dir, + dlkcat_root, + model_python, + controller_python, +): + """Run DLKcat predictions for the suite.""" + cmd = [ + _resolve(controller_python), + WORKSPACE_ROOT / "run_dlkcat_suite.py", + "--suite-dir", + _resolve(suite_dir), + "--dlkcat-root", + _resolve(dlkcat_root), + "--python-executable", + _resolve(model_python), + ] + run_subprocess(cmd, cwd=WORKSPACE_ROOT) + return sorted(_resolve(suite_dir).glob("sets/*/predictions/dlkcat_standardized.csv")) + + +def run_dlkcat_retrained_predictions( + suite_dir, + realkcat_root, + dlkcat_root, + python_executable, + parameter: str = "kcat", + embedding: str = "esmc", + device: str = "auto", + epochs: int = 50, + min_epochs: int = 10, + patience: int = 10, + min_delta: float = 0.0, + dim: int = 20, + layer_gnn: int = 3, + window: int = 11, + layer_cnn: int = 3, + layer_output: int = 3, + learning_rate: float = 1e-3, + lr_decay: float = 0.5, + decay_interval: int = 10, + weight_decay: float = 1e-6, + folds=None, + overwrite: bool = False, +): + """Retrain DLKcat per CatRange fold and predict all suite sets.""" + device = resolve_torch_device(python_executable, requested=device, label="DLKcat retraining") + cmd = [ + _resolve(python_executable), + WORKSPACE_ROOT / "run_dlkcat_retrain_suite.py", + "--suite-dir", + _resolve(suite_dir), + "--realkcat-root", + _resolve(realkcat_root), + "--dlkcat-root", + _resolve(dlkcat_root), + "--parameter", + parameter, + "--embedding", + embedding, + "--device", + device, + "--epochs", + str(epochs), + "--min-epochs", + str(min_epochs), + "--patience", + str(patience), + "--min-delta", + str(min_delta), + "--dim", + str(dim), + "--layer-gnn", + str(layer_gnn), + "--window", + str(window), + "--layer-cnn", + str(layer_cnn), + "--layer-output", + str(layer_output), + "--learning-rate", + str(learning_rate), + "--lr-decay", + str(lr_decay), + "--decay-interval", + str(decay_interval), + "--weight-decay", + str(weight_decay), + ] + for fold in folds or []: + cmd.extend(["--fold", str(fold)]) + if overwrite: + cmd.append("--overwrite") + run_subprocess(cmd, cwd=WORKSPACE_ROOT) + return sorted(_resolve(suite_dir).glob("sets/*/predictions/dlkcat_standardized.csv")) + + +def run_unikp_predictions( + suite_dir, + realkcat_root, + unikp_root, + python_executable, + parameter: str = "kcat", + embedding: str = "esmc", + device: str = "auto", + n_estimators: int = 1000, + n_jobs: int = -1, + seq_batch_size: int = 2, + smiles_batch_size: int = 256, + exclude_val_from_train: bool = False, + folds=None, + overwrite: bool = False, +): + """Train UniKP per fold and predict all suite sets for those folds.""" + device = resolve_torch_device(python_executable, requested=device, label="UniKP ProtT5") + cmd = [ + _resolve(python_executable), + WORKSPACE_ROOT / "run_unikp_suite.py", + "--suite-dir", + _resolve(suite_dir), + "--realkcat-root", + _resolve(realkcat_root), + "--unikp-root", + _resolve(unikp_root), + "--parameter", + parameter, + "--embedding", + embedding, + "--device", + device, + "--n-estimators", + str(n_estimators), + "--n-jobs", + str(n_jobs), + "--seq-batch-size", + str(seq_batch_size), + "--smiles-batch-size", + str(smiles_batch_size), + ] + for fold in folds or []: + cmd.extend(["--fold", str(fold)]) + if exclude_val_from_train: + cmd.append("--exclude-val-from-train") + if overwrite: + cmd.append("--overwrite") + run_subprocess(cmd, cwd=WORKSPACE_ROOT) + return sorted(_resolve(suite_dir).glob("sets/*/predictions/unikp_standardized.csv")) + + +def run_eitlem_predictions( + suite_dir, + realkcat_root, + eitlem_root, + python_executable, + parameter: str = "kcat", + embedding: str = "esmc", + device: str = "auto", + epochs: int = 30, + min_epochs: int = 5, + patience: int = 5, + min_delta: float = 1e-4, + batch_size: int = 128, + seq_batch_size: int = 1, + num_workers: int = 4, + learning_rate: float = 1e-3, + weight_decay: float = 0.0, + folds=None, + overwrite: bool = False, +): + """Train the EITLEM core predictor per fold and predict all suite sets.""" + device = resolve_torch_device(python_executable, requested=device, label="EITLEM") + cmd = [ + _resolve(python_executable), + WORKSPACE_ROOT / "run_eitlem_suite.py", + "--suite-dir", + _resolve(suite_dir), + "--realkcat-root", + _resolve(realkcat_root), + "--eitlem-root", + _resolve(eitlem_root), + "--parameter", + parameter, + "--embedding", + embedding, + "--device", + device, + "--epochs", + str(epochs), + "--min-epochs", + str(min_epochs), + "--patience", + str(patience), + "--min-delta", + str(min_delta), + "--batch-size", + str(batch_size), + "--seq-batch-size", + str(seq_batch_size), + "--num-workers", + str(num_workers), + "--learning-rate", + str(learning_rate), + "--weight-decay", + str(weight_decay), + ] + for fold in folds or []: + cmd.extend(["--fold", str(fold)]) + if overwrite: + cmd.append("--overwrite") + run_subprocess(cmd, cwd=WORKSPACE_ROOT) + return sorted(_resolve(suite_dir).glob("sets/*/predictions/eitlem_standardized.csv")) + + +def evaluate_suite(suite_dir, python_executable): + """Evaluate the finished benchmark suite and load its summary tables.""" + suite_dir = _resolve(suite_dir) + cmd = [ + _resolve(python_executable), + WORKSPACE_ROOT / "evaluate_benchmark_suite.py", + "--suite-dir", + suite_dir, + ] + run_subprocess(cmd, cwd=WORKSPACE_ROOT) + return load_suite_results(suite_dir) + + +def plot_suite_figures(suite_dir, python_executable, dpi: int = 600): + """Create single-panel publication figures for the suite.""" + suite_dir = _resolve(suite_dir) + cmd = [ + _resolve(python_executable), + WORKSPACE_ROOT / "plot_publication_single_figures.py", + "--suite-dir", + suite_dir, + "--dpi", + str(dpi), + ] + run_subprocess(cmd, cwd=WORKSPACE_ROOT) + return sorted((suite_dir / "suite_results" / "figures").glob("*")) + + +def load_suite_results(suite_dir): + """Load the suite summary tables into a small dictionary.""" + suite_dir = _resolve(suite_dir) + results_dir = suite_dir / "suite_results" + return { + "results_dir": results_dir, + "all_set_summary": pd.read_csv(results_dir / "all_set_summary.csv"), + "fold_test_summary": pd.read_csv(results_dir / "fold_test_summary.csv"), + "fold_test_mean_std": pd.read_csv(results_dir / "fold_test_mean_std.csv"), + "fold5_test_summary": pd.read_csv(results_dir / "fold5_test_summary.csv"), + "fold5_seqid_summary": pd.read_csv(results_dir / "fold5_seqid_summary.csv"), + } + + +def load_catpred_coverage(suite_dir) -> pd.DataFrame: + """Collect CatPred coverage diagnostics across suite sets.""" + suite_dir = _resolve(suite_dir) + rows = [] + for path in sorted(suite_dir.glob("sets/*/predictions/catpred_coverage.json")): + payload = json.loads(path.read_text(encoding="utf-8")) + rows.append( + { + "set_name": path.parent.parent.name, + "total_rows": payload["total_rows"], + "valid_rows": payload["valid_rows"], + "skipped_rows": payload["skipped_rows"], + "skipped_fraction": payload["skipped_fraction"], + } + ) + return pd.DataFrame(rows).sort_values("set_name") if rows else pd.DataFrame() + + +def list_prediction_outputs(suite_dir, model_slug: str): + """List standardized prediction outputs for a given model slug.""" + return sorted(_resolve(suite_dir).glob(f"sets/*/predictions/{model_slug}_standardized.csv")) diff --git a/models/CatRange/benchmarks/retrained_comparators/plot_benchmark_figure.py b/models/CatRange/benchmarks/retrained_comparators/plot_benchmark_figure.py new file mode 100644 index 00000000..4e6cd512 --- /dev/null +++ b/models/CatRange/benchmarks/retrained_comparators/plot_benchmark_figure.py @@ -0,0 +1,350 @@ +#!/usr/bin/env python3 +"""Create a manuscript-style benchmark figure from binned model comparisons.""" + +import argparse +import textwrap +from pathlib import Path + +import matplotlib +matplotlib.use("Agg") +import matplotlib.pyplot as plt +import numpy as np +import pandas as pd + +from benchmark_utils import slugify + + +CORE_METRICS = ["accuracy", "e_accuracy", "precision", "recall", "f1", "auc_pr"] +METRIC_LABELS = { + "accuracy": "Accuracy", + "e_accuracy": "e-Accuracy", + "precision": "Precision", + "recall": "Recall", + "f1": "F1", + "auc_pr": "AUC-PR", + "mcc": "MCC", +} +PALETTE = [ + "#1f5a91", + "#d97706", + "#2f855a", + "#b4534b", + "#6b5b95", + "#2b8cbe", +] + + +def parse_args(): + parser = argparse.ArgumentParser( + description="Create a manuscript-style figure from evaluate_benchmark.py outputs." + ) + parser.add_argument( + "--results-dir", + required=True, + help="Directory produced by evaluate_benchmark.py containing summary_metrics.csv.", + ) + parser.add_argument( + "--output-prefix", + default=None, + help="Output path prefix. Default: /benchmark_manuscript_figure", + ) + parser.add_argument( + "--title", + default=None, + help="Optional figure title.", + ) + parser.add_argument( + "--model-order", + action="append", + default=[], + help="Optional model ordering. Repeat to specify multiple models.", + ) + parser.add_argument( + "--dpi", + type=int, + default=300, + help="Raster DPI for PNG output.", + ) + return parser.parse_args() + + +def _load_summary(results_dir: Path) -> pd.DataFrame: + summary_path = results_dir / "summary_metrics.csv" + if not summary_path.exists(): + raise FileNotFoundError(f"summary_metrics.csv not found in {results_dir}") + + summary_df = pd.read_csv(summary_path) + required = ["model_name", "matched_rows", "accuracy", "e_accuracy", "mcc"] + missing = [col for col in required if col not in summary_df.columns] + if missing: + raise ValueError( + "summary_metrics.csv is missing required columns: {}".format(", ".join(missing)) + ) + if summary_df.empty: + raise ValueError(f"summary_metrics.csv is empty: {summary_path}") + return summary_df + + +def _apply_model_order(summary_df: pd.DataFrame, requested_order) -> pd.DataFrame: + if not requested_order: + return summary_df.copy() + + summary_df = summary_df.copy() + order_map = {str(name).lower(): idx for idx, name in enumerate(requested_order)} + lowered_names = summary_df["model_name"].astype(str).str.lower() + missing = [name for name in requested_order if str(name).lower() not in lowered_names.tolist()] + if missing: + raise ValueError("Requested models not found in summary_metrics.csv: {}".format(", ".join(missing))) + + summary_df["_requested_rank"] = lowered_names.map(order_map) + summary_df["_fallback_rank"] = np.arange(len(summary_df), dtype=float) + summary_df["_sort_rank"] = summary_df["_requested_rank"].where( + summary_df["_requested_rank"].notna(), + len(order_map) + summary_df["_fallback_rank"], + ) + summary_df = summary_df.sort_values(["_sort_rank", "e_accuracy", "accuracy"], ascending=[True, False, False]) + return summary_df.drop(columns=["_requested_rank", "_fallback_rank", "_sort_rank"]).reset_index(drop=True) + + +def _format_score(value: float) -> str: + return "NA" if pd.isna(value) else f"{value:.2f}" + + +def _short_label(name: str, width: int = 12) -> str: + return textwrap.fill(str(name), width=width) + + +def _confusion_path(results_dir: Path, model_name: str) -> Path: + return results_dir / "confusion_matrices" / f"{slugify(model_name)}_confusion_matrix.csv" + + +def _load_confusion_table(path: Path): + if not path.exists(): + return None, None, None, None + + table = pd.read_csv(path, index_col=0) + counts = table.to_numpy(dtype=float) + row_sums = counts.sum(axis=1, keepdims=True) + with np.errstate(divide="ignore", invalid="ignore"): + fractions = counts / row_sums + fractions[~np.isfinite(fractions)] = 0.0 + + row_labels = [str(label).rsplit("_", 1)[-1] for label in table.index] + col_labels = [str(label).rsplit("_", 1)[-1] for label in table.columns] + return fractions, counts, row_labels, col_labels + + +def _plot_metric_panel(ax, summary_df: pd.DataFrame, colors): + metrics = [metric for metric in CORE_METRICS if metric in summary_df.columns and not summary_df[metric].isna().all()] + x_positions = np.arange(len(metrics), dtype=float) + n_models = len(summary_df) + width = min(0.78 / max(n_models, 1), 0.28) + + for model_idx, (_, row) in enumerate(summary_df.iterrows()): + offsets = x_positions + (model_idx - (n_models - 1) / 2.0) * width + finite_values = row[metrics].astype(float) + heights = np.nan_to_num(finite_values.to_numpy(dtype=float), nan=0.0) + bars = ax.bar( + offsets, + heights, + width=width * 0.92, + color=colors[model_idx], + edgecolor="white", + linewidth=0.8, + label="{} (n={:,})".format(row["model_name"], int(row["matched_rows"])), + ) + + for bar, raw_value in zip(bars, finite_values): + x_center = bar.get_x() + bar.get_width() / 2.0 + if pd.isna(raw_value): + bar.set_facecolor("white") + bar.set_edgecolor(colors[model_idx]) + bar.set_hatch("///") + ax.text( + x_center, + 0.03, + "NA", + ha="center", + va="bottom", + fontsize=8, + color=colors[model_idx], + rotation=90, + ) + else: + ax.text( + x_center, + min(float(raw_value) + 0.025, 1.02), + f"{float(raw_value):.2f}", + ha="center", + va="bottom", + fontsize=8, + color="#1f2933", + ) + + ax.set_xticks(x_positions) + ax.set_xticklabels([METRIC_LABELS[metric] for metric in metrics], rotation=20, ha="right") + ax.set_ylim(0.0, 1.05) + ax.set_ylabel("Score") + ax.set_title("Binned Classification Metrics", fontsize=13, fontweight="bold") + ax.grid(axis="y", color="#d9e2ec", linewidth=0.8) + ax.set_axisbelow(True) + ax.legend(frameon=False, loc="upper left", ncol=1, fontsize=9) + + +def _plot_mcc_panel(ax, summary_df: pd.DataFrame, colors): + x_positions = np.arange(len(summary_df), dtype=float) + raw_values = summary_df["mcc"].astype(float) + heights = np.nan_to_num(raw_values.to_numpy(dtype=float), nan=0.0) + + bars = ax.bar( + x_positions, + heights, + color=colors[: len(summary_df)], + edgecolor="white", + linewidth=0.8, + ) + ax.axhline(0.0, color="#52606d", linewidth=0.9) + ax.set_ylim(-1.0, 1.0) + ax.set_xticks(x_positions) + ax.set_xticklabels([_short_label(name, width=10) for name in summary_df["model_name"]], rotation=0) + ax.set_title("Matthews Correlation", fontsize=13, fontweight="bold") + ax.grid(axis="y", color="#d9e2ec", linewidth=0.8) + ax.set_axisbelow(True) + + for bar, raw_value, color in zip(bars, raw_values, colors[: len(summary_df)]): + x_center = bar.get_x() + bar.get_width() / 2.0 + if pd.isna(raw_value): + bar.set_facecolor("white") + bar.set_edgecolor(color) + bar.set_hatch("///") + ax.text(x_center, 0.05, "NA", ha="center", va="bottom", fontsize=8, color=color) + else: + vertical_offset = 0.04 if raw_value >= 0 else -0.06 + va = "bottom" if raw_value >= 0 else "top" + ax.text( + x_center, + float(raw_value) + vertical_offset, + f"{float(raw_value):.2f}", + ha="center", + va=va, + fontsize=8, + color="#1f2933", + ) + + +def _plot_confusion_panels(fig, axes, colorbar_ax, summary_df: pd.DataFrame, results_dir: Path): + last_image = None + + for ax, (_, row) in zip(axes, summary_df.iterrows()): + matrix_path = _confusion_path(results_dir, row["model_name"]) + fractions, counts, row_labels, col_labels = _load_confusion_table(matrix_path) + + if fractions is None: + ax.set_axis_off() + ax.text( + 0.5, + 0.5, + "No confusion matrix\navailable", + ha="center", + va="center", + fontsize=11, + color="#52606d", + ) + ax.set_title(str(row["model_name"]), fontsize=12, fontweight="bold") + continue + + last_image = ax.imshow(fractions, cmap="YlGnBu", vmin=0.0, vmax=1.0) + ax.set_xticks(np.arange(len(col_labels))) + ax.set_xticklabels(col_labels) + ax.set_yticks(np.arange(len(row_labels))) + ax.set_yticklabels(row_labels) + ax.set_xlabel("Predicted bin") + ax.set_ylabel("True bin") + + title_lines = [ + str(row["model_name"]), + "acc={} e-acc={}".format(_format_score(row["accuracy"]), _format_score(row["e_accuracy"])), + ] + if "coverage_vs_truth" in row and pd.notna(row["coverage_vs_truth"]): + title_lines.append("coverage={:.0%}".format(float(row["coverage_vs_truth"]))) + ax.set_title("\n".join(title_lines), fontsize=11, fontweight="bold", pad=10) + + for i in range(fractions.shape[0]): + for j in range(fractions.shape[1]): + value = float(fractions[i, j]) + count = int(round(counts[i, j])) + if count == 0: + continue + label = "{:.0f}%\n(n={})".format(value * 100.0, count) + text_color = "white" if value >= 0.55 else "#102a43" + ax.text(j, i, label, ha="center", va="center", fontsize=7.5, color=text_color) + + if last_image is None: + colorbar_ax.set_axis_off() + else: + colorbar = fig.colorbar(last_image, cax=colorbar_ax) + colorbar.set_label("Row-normalized fraction", rotation=90) + + +def main() -> int: + args = parse_args() + + results_dir = Path(args.results_dir) + output_prefix = Path(args.output_prefix) if args.output_prefix else results_dir / "benchmark_manuscript_figure" + + plt.rcParams.update( + { + "font.family": "DejaVu Sans", + "axes.spines.top": False, + "axes.spines.right": False, + "axes.edgecolor": "#9fb3c8", + "axes.linewidth": 0.8, + "xtick.color": "#243b53", + "ytick.color": "#243b53", + "figure.facecolor": "white", + "axes.facecolor": "white", + } + ) + + summary_df = _load_summary(results_dir) + summary_df = _apply_model_order(summary_df, args.model_order) + n_models = len(summary_df) + + figure_width = max(11.0, 3.4 * n_models + 2.5) + figure_height = 8.8 + fig = plt.figure(figsize=(figure_width, figure_height), constrained_layout=True) + grid = fig.add_gridspec( + nrows=2, + ncols=n_models + 1, + width_ratios=[1.0] * n_models + [0.75], + height_ratios=[1.0, 1.25], + ) + + metrics_ax = fig.add_subplot(grid[0, :n_models]) + mcc_ax = fig.add_subplot(grid[0, n_models]) + confusion_axes = [fig.add_subplot(grid[1, idx]) for idx in range(n_models)] + colorbar_ax = fig.add_subplot(grid[1, n_models]) + + colors = [PALETTE[idx % len(PALETTE)] for idx in range(n_models)] + + _plot_metric_panel(metrics_ax, summary_df, colors) + _plot_mcc_panel(mcc_ax, summary_df, colors) + _plot_confusion_panels(fig, confusion_axes, colorbar_ax, summary_df, results_dir) + + if args.title: + fig.suptitle(args.title, fontsize=15, fontweight="bold") + + output_prefix.parent.mkdir(parents=True, exist_ok=True) + png_path = output_prefix.with_suffix(".png") + pdf_path = output_prefix.with_suffix(".pdf") + fig.savefig(png_path, dpi=args.dpi, bbox_inches="tight") + fig.savefig(pdf_path, bbox_inches="tight") + plt.close(fig) + + print(f"Saved figure: {png_path}") + print(f"Saved figure: {pdf_path}") + return 0 + + +if __name__ == "__main__": + raise SystemExit(main()) diff --git a/models/CatRange/benchmarks/retrained_comparators/plot_publication_single_figures.py b/models/CatRange/benchmarks/retrained_comparators/plot_publication_single_figures.py new file mode 100644 index 00000000..043de26b --- /dev/null +++ b/models/CatRange/benchmarks/retrained_comparators/plot_publication_single_figures.py @@ -0,0 +1,613 @@ +#!/usr/bin/env python3 +"""Create single-panel publication-style figures for the benchmark suite.""" + +import argparse +from pathlib import Path + +import matplotlib +matplotlib.use("Agg") +import matplotlib.pyplot as plt +import numpy as np +import pandas as pd +from matplotlib import font_manager +from matplotlib.lines import Line2D +from matplotlib.patches import Patch +from matplotlib.ticker import FormatStrFormatter + +from benchmark_utils import slugify + + +MODEL_ORDER = ["RealKcat", "CatRange", "CatPred", "DLKcat", "UniKP", "EITLEM-Kinetics"] +MODEL_DISPLAY_NAMES = { + "RealKcat": "CatRange", + "CatRange": "CatRange", +} +MODEL_STYLE_ALIASES = { + "CatRange": "RealKcat", +} +MODEL_COLORS = { + "RealKcat": "#0072B2", + "CatPred": "#F28E00", + "DLKcat": "#009E73", + "UniKP": "#E7298A", + "EITLEM-Kinetics": "#7B61FF", +} +MODEL_MARKERS = { + "RealKcat": "o", + "CatPred": "s", + "DLKcat": "^", + "UniKP": "D", + "EITLEM-Kinetics": "P", +} +METRIC_ORDER = ["accuracy", "e_accuracy", "precision", "recall", "f1", "mcc"] +METRIC_LABELS = { + "accuracy": "Accuracy", + "e_accuracy": "e-Accuracy", + "precision": "Precision", + "recall": "Recall", + "f1": "F1", + "mcc": "MCC", +} +# Tiny width nudge avoids a 1-pixel PNG floor from binary float rounding. +MANUSCRIPT_SMALL_FIGSIZE = (4.000001, 2.0) + + +def parse_args(): + parser = argparse.ArgumentParser(description="Plot publication-ready benchmark figures.") + parser.add_argument("--suite-dir", required=True, help="Benchmark suite directory with suite_results.") + parser.add_argument("--dpi", type=int, default=600, help="PNG DPI.") + return parser.parse_args() + + +def _setup_style(): + font_family = "Arial" + try: + font_manager.findfont(font_family, fallback_to_default=False) + except ValueError: + font_family = "DejaVu Sans" + plt.rcParams.update( + { + "font.family": font_family, + "font.sans-serif": ["Arial", "Liberation Sans", "Nimbus Sans", "DejaVu Sans"], + "figure.facecolor": "white", + "axes.facecolor": "white", + "axes.edgecolor": "black", + "axes.linewidth": 2.0, + "axes.spines.top": False, + "axes.spines.right": False, + "xtick.color": "black", + "ytick.color": "black", + "axes.labelcolor": "black", + "text.color": "black", + "legend.frameon": False, + } + ) + + +def _journal_axes(ax): + """Lightweight axis styling for journal figures.""" + ax.spines["top"].set_visible(False) + ax.spines["right"].set_visible(False) + ax.spines["left"].set_color("black") + ax.spines["bottom"].set_color("black") + ax.spines["left"].set_linewidth(2.0) + ax.spines["bottom"].set_linewidth(2.0) + ax.tick_params(width=1.0, length=3, colors="black") + ax.grid(False) + return ax + + +def _journal_right_axis(ax): + ax.spines["top"].set_visible(False) + ax.spines["left"].set_visible(False) + ax.spines["right"].set_visible(True) + ax.spines["right"].set_color("black") + ax.spines["right"].set_linewidth(2.0) + ax.tick_params(width=1.0, length=3, colors="black") + ax.grid(False) + return ax + + +def _save_figure(fig, out_prefix: Path, dpi: int, *, exact_size: bool = False): + save_kwargs = {"dpi": dpi, "facecolor": "white"} + if not exact_size: + save_kwargs["bbox_inches"] = "tight" + fig.savefig(f"{out_prefix}.png", **save_kwargs) + plt.close(fig) + + +def _ordered_models(values): + seen = set(values) + ordered = [name for name in MODEL_ORDER if name in seen] + ordered.extend(sorted(seen.difference(ordered))) + return ordered + + +def _model_display_name(model_name: str) -> str: + return MODEL_DISPLAY_NAMES.get(str(model_name), str(model_name)) + + +def _model_style_key(model_name: str) -> str: + return MODEL_STYLE_ALIASES.get(str(model_name), str(model_name)) + + +def _model_color(model_name: str) -> str: + return MODEL_COLORS.get(_model_style_key(model_name), "#52606d") + + +def _model_marker(model_name: str) -> str: + return MODEL_MARKERS.get(_model_style_key(model_name), "o") + + +def _model_slug(model_name: str) -> str: + return slugify(_model_display_name(model_name)) + + +def _seqid_ticklabels(thresholds): + return [f"\u2264 {int(value)}%" for value in thresholds] + + +def _metric_limits(values, *, lower_bound=0.0, upper_bound=1.0, pad_fraction=0.18, min_span=0.06): + finite = np.asarray([value for value in values if pd.notna(value)], dtype=float) + if finite.size == 0: + return lower_bound, upper_bound + low = float(finite.min()) + high = float(finite.max()) + span = max(high - low, min_span) + pad = max(span * pad_fraction, 0.01) + low = max(lower_bound, low - pad) + high = min(upper_bound, high + pad) + if high - low < min_span: + center = (high + low) / 2.0 + half = min_span / 2.0 + low = max(lower_bound, center - half) + high = min(upper_bound, center + half) + return low, high + + +def _annotate_seqid_counts( + ax, + positions, + counts, + anchor_values=None, + base_pad=0.026, + stagger_pad=0.011, + fontsize=8, +): + ymin, ymax = ax.get_ylim() + span = ymax - ymin + if anchor_values is None: + anchor_values = [ymax - span * 0.04] * len(positions) + label_ys = [ + float(anchor) + span * (base_pad + stagger_pad * ((idx % 3) - 1)) + for idx, anchor in enumerate(anchor_values) + ] + needed_high = max(label_ys, default=ymax) + span * 0.075 + if needed_high > ymax: + ax.set_ylim(ymin, needed_high) + for x_pos, count, y_pos in zip(positions, counts, label_ys): + ax.text( + x_pos, + y_pos, + f"(n={int(count)})", + ha="center", + va="bottom", + fontsize=fontsize, + color="#243b53", + clip_on=False, + ) + + +def _plot_metric_bars_from_mean_std(mean_std_df: pd.DataFrame, out_prefix: Path, dpi: int): + models = _ordered_models(mean_std_df["model_name"].unique()) + if not models: + return + x = np.arange(len(METRIC_ORDER), dtype=float) + width = min(0.24, 0.82 / max(len(models), 1)) + + fig, ax = plt.subplots(figsize=MANUSCRIPT_SMALL_FIGSIZE) + for idx, model_name in enumerate(models): + model_df = mean_std_df[mean_std_df["model_name"] == model_name].set_index("metric") + means = [model_df.loc[metric, "mean"] if metric in model_df.index else np.nan for metric in METRIC_ORDER] + stds = [model_df.loc[metric, "std"] if metric in model_df.index else 0.0 for metric in METRIC_ORDER] + offsets = x + (idx - (len(models) - 1) / 2.0) * width + bars = ax.bar( + offsets, + means, + width=width * 0.92, + color=_model_color(model_name), + label=_model_display_name(model_name), + yerr=stds, + ecolor="#102a43", + capsize=1.5, + linewidth=0, + error_kw={"elinewidth": 0.55, "capthick": 0.55}, + ) + + ax.set_xticks(x) + ax.set_xticklabels([METRIC_LABELS[m] for m in METRIC_ORDER], rotation=18, ha="right", fontsize=6) + ax.set_ylim(0.0, 1.05) + ax.set_ylabel("Score", fontsize=7, labelpad=1) + _journal_axes(ax) + ax.set_axisbelow(True) + ax.yaxis.grid(True, linewidth=0.35, color="#d9e2ec") + ax.tick_params(axis="both", which="major", labelsize=6, length=2.2, width=0.8, pad=1.0) + ax.spines["left"].set_linewidth(1.1) + ax.spines["bottom"].set_linewidth(1.1) + ax.legend( + ncol=len(models), + loc="upper center", + bbox_to_anchor=(0.5, 1.22), + fontsize=5.5, + handlelength=0.9, + handletextpad=0.25, + columnspacing=0.55, + borderaxespad=0.0, + ) + fig.subplots_adjust(left=0.105, right=0.995, top=0.76, bottom=0.29) + _save_figure(fig, out_prefix, dpi, exact_size=True) + + +def _plot_metric_bars_from_summary(summary_df: pd.DataFrame, out_prefix: Path, dpi: int): + models = _ordered_models(summary_df["model_name"].unique()) + if not models: + return + x = np.arange(len(METRIC_ORDER), dtype=float) + width = min(0.24, 0.82 / max(len(models), 1)) + + fig, ax = plt.subplots(figsize=(9.8, 5.6)) + for idx, model_name in enumerate(models): + row = summary_df[summary_df["model_name"] == model_name].iloc[0] + values = [row[metric] for metric in METRIC_ORDER] + offsets = x + (idx - (len(models) - 1) / 2.0) * width + bars = ax.bar( + offsets, + values, + width=width * 0.92, + color=_model_color(model_name), + label=_model_display_name(model_name), + linewidth=0, + ) + for bar, val in zip(bars, values): + if pd.isna(val): + continue + ax.text( + bar.get_x() + bar.get_width() / 2.0, + float(val) + 0.02, + f"{float(val):.2f}", + ha="center", + va="bottom", + fontsize=8, + ) + + ax.set_xticks(x) + ax.set_xticklabels([METRIC_LABELS[m] for m in METRIC_ORDER], rotation=18, ha="right") + ax.set_ylim(0.0, 1.05) + ax.set_ylabel("Score") + _journal_axes(ax) + ax.set_axisbelow(True) + ax.legend(ncol=len(models), loc="upper center") + _save_figure(fig, out_prefix, dpi) + + +def _plot_seqid_metric(seqid_df: pd.DataFrame, metric: str, out_prefix: Path, dpi: int): + models = _ordered_models(seqid_df["model_name"].unique()) + if not models: + return + thresholds = sorted(seqid_df["seqid_threshold"].dropna().astype(int).unique()) + positions = np.arange(len(thresholds), dtype=float) + truth_counts = [ + int(seqid_df.loc[seqid_df["seqid_threshold"] == threshold, "truth_rows"].iloc[0]) + for threshold in thresholds + ] + + fig, ax = plt.subplots(figsize=(7.4, 4.8)) + metric_values = [] + + for model_name in models: + model_df = seqid_df[seqid_df["model_name"] == model_name].sort_values("seqid_threshold") + x_positions = np.arange(len(model_df), dtype=float) + metric_values.extend(model_df[metric].dropna().tolist()) + ax.plot( + x_positions, + model_df[metric], + marker="o", + linewidth=1.8, + markersize=4.8, + color=_model_color(model_name), + label=_model_display_name(model_name), + ) + + ax.set_xlabel("Sequence identity threshold") + ax.set_ylabel(METRIC_LABELS[metric]) + ax.set_xticks(positions) + ax.set_xticklabels(_seqid_ticklabels(thresholds)) + if metric == "mcc": + ax.set_ylim(*_metric_limits(metric_values, lower_bound=-1.0, upper_bound=1.0, min_span=0.12)) + else: + ax.set_ylim(*_metric_limits(metric_values, lower_bound=0.0, upper_bound=1.0)) + _journal_axes(ax) + count_anchors = [ + float(seqid_df.loc[seqid_df["seqid_threshold"] == threshold, metric].max()) + for threshold in thresholds + ] + _annotate_seqid_counts(ax, positions, truth_counts, count_anchors) + ax.legend(loc="best", fontsize=9) + fig.tight_layout() + _save_figure(fig, out_prefix, dpi) + + +def _plot_seqid_dual_axis_per_model(seqid_df: pd.DataFrame, model_name: str, out_prefix: Path, dpi: int): + model_df = seqid_df[seqid_df["model_name"] == model_name].sort_values("seqid_threshold").copy() + if model_df.empty: + return + + thresholds = model_df["seqid_threshold"].astype(int).tolist() + positions = np.arange(len(thresholds), dtype=float) + accuracy = model_df["accuracy"].to_numpy(dtype=float) + e_accuracy = model_df["e_accuracy"].to_numpy(dtype=float) + truth_counts = model_df["truth_rows"].to_numpy(dtype=int) + + fig, ax_left = plt.subplots(figsize=(4.8, 3.4)) + ax_right = ax_left.twinx() + + acc_color = "#2b6cb0" + eacc_color = "#dd6b20" + + line_left = ax_left.plot( + positions, + accuracy, + color=acc_color, + marker="o", + linewidth=1.7, + markersize=4.0, + label="Accuracy", + ) + line_right = ax_right.plot( + positions, + e_accuracy, + color=eacc_color, + marker="s", + linestyle=(0, (4.0, 2.4)), + linewidth=1.7, + markersize=3.8, + label="e-Accuracy", + ) + + ax_left.set_xticks(positions) + ax_left.set_xticklabels(_seqid_ticklabels(thresholds), fontsize=8) + ax_left.set_xlabel("Sequence-identity threshold", fontsize=9) + ax_left.set_ylabel("Accuracy [%]", fontsize=9) + ax_right.set_ylabel("e-Accuracy\n(within 1 bin)", fontsize=9) + + left_low, left_high = _metric_limits(accuracy, lower_bound=0.0, upper_bound=1.0, pad_fraction=0.14, min_span=0.05) + right_low, right_high = _metric_limits(e_accuracy, lower_bound=0.0, upper_bound=1.0, pad_fraction=0.14, min_span=0.05) + ax_left.set_ylim(left_low, left_high) + ax_right.set_ylim(right_low, right_high) + + _journal_axes(ax_left) + _journal_right_axis(ax_right) + + _annotate_seqid_counts( + ax_left, + positions, + truth_counts, + accuracy, + base_pad=0.028, + stagger_pad=0.010, + ) + + lines = line_left + line_right + labels = [line.get_label() for line in lines] + ax_left.legend(lines, labels, loc="lower right", fontsize=8, handlelength=2.0) + fig.tight_layout() + _save_figure(fig, out_prefix, dpi) + + +def _plot_seqid_dual_axis_compare(seqid_df: pd.DataFrame, out_prefix: Path, dpi: int): + models = _ordered_models(seqid_df["model_name"].dropna().astype(str).unique()) + if not models: + return + + thresholds = sorted(seqid_df["seqid_threshold"].dropna().astype(int).unique()) + positions = np.arange(len(thresholds), dtype=float) + truth_counts = [ + int(seqid_df.loc[seqid_df["seqid_threshold"] == threshold, "truth_rows"].iloc[0]) + for threshold in thresholds + ] + + fig, axes = plt.subplots( + 2, + 1, + figsize=MANUSCRIPT_SMALL_FIGSIZE, + sharex=True, + gridspec_kw={"height_ratios": [1, 1], "hspace": 0.12}, + ) + width = min(0.15, 0.78 / max(len(models), 1)) + + for ax, metric, label in zip(axes, ["accuracy", "e_accuracy"], ["Accuracy", "e-Accuracy"]): + metric_values = [] + for idx, model_name in enumerate(models): + model_df = seqid_df[seqid_df["model_name"] == model_name].sort_values("seqid_threshold") + vals = model_df[metric].to_numpy(dtype=float) + metric_values.extend(model_df[metric].dropna().tolist()) + offsets = positions + (idx - (len(models) - 1) / 2.0) * width + color = _model_color(model_name) + ax.bar( + offsets, + vals, + width=width * 0.9, + color=color, + alpha=1.0, + linewidth=0, + zorder=2, + ) + ax.plot( + offsets, + vals, + color=color, + linewidth=0.7, + alpha=0.28, + zorder=3, + ) + + low, high = _metric_limits( + metric_values, + lower_bound=0.0, + upper_bound=1.0, + pad_fraction=0.14, + min_span=0.16, + ) + ax.set_ylim(max(0.0, low), high) + ax.set_ylabel(label, fontsize=6.6, labelpad=1) + ax.yaxis.set_major_formatter(FormatStrFormatter("%.2f")) + _journal_axes(ax) + ax.set_axisbelow(True) + ax.yaxis.grid(True, linewidth=0.3, color="#d9e2ec") + ax.tick_params(axis="both", which="major", labelsize=5.6, length=1.8, width=0.7, pad=1.0) + ax.spines["left"].set_linewidth(0.95) + ax.spines["bottom"].set_linewidth(0.95) + + axes[-1].set_xticks(positions) + axes[-1].set_xticklabels( + [f"{label}\n(n={count})" for label, count in zip(_seqid_ticklabels(thresholds), truth_counts)], + fontsize=5.4, + ) + axes[-1].set_xlabel("Sequence-identity threshold", fontsize=6.6, labelpad=1) + + model_handles = [ + Patch( + facecolor=_model_color(model_name), + edgecolor=_model_color(model_name), + label=_model_display_name(model_name), + ) + for model_name in models + ] + + axes[0].legend( + handles=model_handles, + loc="upper center", + bbox_to_anchor=(0.5, 1.34), + ncol=len(models), + fontsize=5.1, + columnspacing=0.45, + handlelength=1.1, + handletextpad=0.25, + borderaxespad=0.0, + ) + + fig.subplots_adjust(left=0.115, right=0.995, top=0.80, bottom=0.22) + _save_figure(fig, out_prefix, dpi, exact_size=True) + + +def _load_confusion(path: Path): + table = pd.read_csv(path, index_col=0) + counts = table.to_numpy(dtype=float) + row_sums = counts.sum(axis=1, keepdims=True) + with np.errstate(divide="ignore", invalid="ignore"): + fractions = counts / row_sums + fractions[~np.isfinite(fractions)] = 0.0 + row_labels = [str(label).rsplit("_", 1)[-1] for label in table.index] + col_labels = [str(label).rsplit("_", 1)[-1] for label in table.columns] + return fractions, counts, row_labels, col_labels + + +def _plot_confusion(conf_path: Path, model_name: str, out_prefix: Path, dpi: int): + fractions, counts, row_labels, col_labels = _load_confusion(conf_path) + fig, ax = plt.subplots(figsize=(6.0, 5.4)) + image = ax.imshow(fractions, cmap="YlGnBu", vmin=0.0, vmax=1.0) + ax.set_xticks(np.arange(len(col_labels))) + ax.set_xticklabels(col_labels) + ax.set_yticks(np.arange(len(row_labels))) + ax.set_yticklabels(row_labels) + ax.set_xlabel("Predicted bin") + ax.set_ylabel("True bin") + _journal_axes(ax) + + for i in range(fractions.shape[0]): + for j in range(fractions.shape[1]): + if counts[i, j] == 0: + continue + ax.text( + j, + i, + f"{fractions[i, j] * 100:.0f}%\n(n={int(counts[i, j])})", + ha="center", + va="center", + fontsize=8, + color="white" if fractions[i, j] >= 0.55 else "#102a43", + ) + + cbar = fig.colorbar(image, ax=ax) + cbar.set_label("Row-normalized fraction") + _journal_right_axis(cbar.ax) + _save_figure(fig, out_prefix, dpi) + + +def main() -> int: + args = parse_args() + _setup_style() + + suite_dir = Path(args.suite_dir).resolve() + results_dir = suite_dir / "suite_results" + figures_dir = Path(results_dir / "figures") + figures_dir.mkdir(parents=True, exist_ok=True) + for stale_figure in figures_dir.glob("*.png"): + stale_figure.unlink() + + fold_test_mean_std = pd.read_csv(results_dir / "fold_test_mean_std.csv") + fold5_test_summary = pd.read_csv(results_dir / "fold5_test_summary.csv") + fold5_seqid_summary = pd.read_csv(results_dir / "fold5_seqid_summary.csv") + + if not fold_test_mean_std.empty: + _plot_metric_bars_from_mean_std( + fold_test_mean_std, + figures_dir / "allfold_test_metrics_mean_std", + args.dpi, + ) + if not fold5_test_summary.empty: + _plot_metric_bars_from_summary( + fold5_test_summary, + figures_dir / "fold5_test_metrics", + args.dpi, + ) + + if not fold5_seqid_summary.empty: + for metric in METRIC_ORDER: + _plot_seqid_metric( + fold5_seqid_summary, + metric, + figures_dir / f"fold5_seqid_{metric}", + args.dpi, + ) + for model_name in _ordered_models(fold5_seqid_summary["model_name"].dropna().astype(str).unique()): + _plot_seqid_dual_axis_per_model( + fold5_seqid_summary, + model_name, + figures_dir / f"fold5_seqid_dual_{_model_slug(model_name)}", + args.dpi, + ) + _plot_seqid_dual_axis_compare( + fold5_seqid_summary, + figures_dir / "fold5_seqid_dual_compare_kcat", + args.dpi, + ) + + conf_dir = suite_dir / "sets" / "fold5_test" / "evaluation" / "confusion_matrices" + fold5_models = list(fold5_test_summary["model_name"].dropna().astype(str).unique()) if not fold5_test_summary.empty else MODEL_ORDER + for model_name in _ordered_models(fold5_models): + conf_path = conf_dir / f"{slugify(model_name)}_confusion_matrix.csv" + if conf_path.exists(): + _plot_confusion( + conf_path, + model_name, + figures_dir / f"fold5_test_confusion_{_model_slug(model_name)}", + args.dpi, + ) + + print(f"Wrote figures to {figures_dir}") + return 0 + + +if __name__ == "__main__": + raise SystemExit(main()) diff --git a/models/CatRange/benchmarks/retrained_comparators/predict_realkcat_suite.py b/models/CatRange/benchmarks/retrained_comparators/predict_realkcat_suite.py new file mode 100644 index 00000000..a1a70773 --- /dev/null +++ b/models/CatRange/benchmarks/retrained_comparators/predict_realkcat_suite.py @@ -0,0 +1,159 @@ +#!/usr/bin/env python3 +"""Run CatRange fold models on the benchmark suite sets.""" + +import argparse +import sys +from pathlib import Path + +import pandas as pd +import torch + +from benchmark_constants import PARAMETER_BIN_EDGES +from benchmark_utils import bin_continuous_values, make_output_dir + + +_PROCESSED_SUBDIR = { + "esmc": "esmc_1152d", +} + + +def parse_args(): + parser = argparse.ArgumentParser(description="Predict CatRange outputs for a benchmark suite.") + parser.add_argument("--realkcat-root", required=True, help="Path to the CatRange repository root.") + parser.add_argument("--suite-dir", required=True, help="Benchmark suite directory with suite_manifest.csv.") + parser.add_argument("--parameter", default="kcat", choices=["kcat", "km"], help="CatRange parameter.") + parser.add_argument("--embedding", default="esmc", choices=["esmc"], help="Embedding family.") + parser.add_argument("--model-name", default="CatRange", help="Model name written to prediction outputs.") + return parser.parse_args() + + +def _load_realkcat_modules(realkcat_root: Path): + sys.path.insert(0, str(realkcat_root)) + from src.data_pipeline import standardize_array # pylint: disable=import-error + from src.model_training import load_model, predict_with_model # pylint: disable=import-error + from src.utils import safe_load, tensor_to_numpy # pylint: disable=import-error + + return standardize_array, load_model, predict_with_model, safe_load, tensor_to_numpy + + +def _dataset_path(realkcat_root: Path, embedding: str, parameter: str, fold: int, threshold: int) -> Path: + subdir = _PROCESSED_SUBDIR[embedding] + return ( + realkcat_root + / "data" + / "processed" + / subdir + / f"fold_{fold}_{parameter}" + / f"dataset_y1_y2_seq_idleq_{threshold}.pt" + ) + + +def _model_paths(realkcat_root: Path, parameter: str, embedding: str, fold: int): + base = realkcat_root / "outputs" / f"{parameter}_{embedding}" / "models" + return ( + base / f"{parameter}_{embedding}_fold{fold}.pkl", + base / f"{parameter}_{embedding}_fold{fold}_stats.pt", + ) + + +def _load_stats(path: Path): + stats = torch.load(path, map_location="cpu") + return ( + stats["mean_1"], + stats["std_1"], + stats["mean_2"], + stats["std_2"], + int(stats["split_dim"]), + ) + + +def _full_probability_frame(probabilities, classes, n_classes, index): + columns = {f"prob_class_{class_idx}": [0.0] * len(index) for class_idx in range(n_classes)} + if probabilities is None: + return pd.DataFrame(index=index) + for pos, class_idx in enumerate(classes): + columns[f"prob_class_{int(class_idx)}"] = probabilities[:, pos] + return pd.DataFrame(columns, index=index) + + +def main() -> int: + args = parse_args() + + realkcat_root = Path(args.realkcat_root).resolve() + suite_dir = Path(args.suite_dir).resolve() + manifest_path = suite_dir / "suite_manifest.csv" + if not manifest_path.exists(): + raise FileNotFoundError(f"Suite manifest not found: {manifest_path}") + + standardize_array, load_model, predict_with_model, safe_load, tensor_to_numpy = _load_realkcat_modules(realkcat_root) + + manifest_df = pd.read_csv(manifest_path) + n_classes = len(PARAMETER_BIN_EDGES[args.parameter]) - 1 + + for row in manifest_df.itertuples(index=False): + fold = int(row.fold) + threshold = int(row.seqid_threshold) if not pd.isna(row.seqid_threshold) else 100 + truth_path = Path(row.truth_csv) + truth_df = pd.read_csv(truth_path) + + dataset_path = _dataset_path(realkcat_root, args.embedding, args.parameter, fold, threshold) + model_path, stats_path = _model_paths(realkcat_root, args.parameter, args.embedding, fold) + if not dataset_path.exists(): + raise FileNotFoundError(f"CatRange dataset not found: {dataset_path}") + if not model_path.exists(): + raise FileNotFoundError(f"CatRange model not found: {model_path}") + if not stats_path.exists(): + raise FileNotFoundError(f"CatRange stats not found: {stats_path}") + + dataset = safe_load(dataset_path, device=torch.device("cpu")) + label_index = 1 if args.parameter == "kcat" else 2 + X = tensor_to_numpy(dataset[0]) + y_tensor = tensor_to_numpy(dataset[label_index]) + + truth_bins = pd.to_numeric( + bin_continuous_values(truth_df["true_value"], args.parameter), + errors="coerce", + ).to_numpy(dtype=float) + if len(truth_df) != len(X): + raise ValueError( + f"Length mismatch for {row.set_name}: truth has {len(truth_df)} rows but " + f"CatRange tensor has {len(X)} rows." + ) + if not (truth_bins == y_tensor.astype(float)).all(): + mismatch_count = int((truth_bins != y_tensor.astype(float)).sum()) + raise ValueError( + f"Truth/bin alignment failed for {row.set_name}: {mismatch_count} rows differ " + "between workbook-derived bins and CatRange labels." + ) + + mean_1, std_1, mean_2, std_2, split_dim = _load_stats(stats_path) + X_std = standardize_array(X, mean_1, std_1, mean_2, std_2, split_dim) + + model = load_model(model_path) + pred_bins, probabilities = predict_with_model(model, X_std) + classes = getattr(model, "classes_", list(range(n_classes))) + + pred_df = pd.DataFrame( + { + "pair_id": truth_df["pair_id"].astype(str), + "parameter": args.parameter, + "model_name": args.model_name, + "sequence": truth_df["sequence"].astype(str), + "smiles": truth_df["smiles"].astype(str), + "substrate_name": truth_df["substrate_name"].astype(str), + "pred_bin": pred_bins, + } + ) + proba_df = _full_probability_frame(probabilities, classes, n_classes, pred_df.index) + pred_df = pd.concat([pred_df, proba_df], axis=1) + + pred_dir = make_output_dir(truth_path.parent / "predictions") + outpath = pred_dir / "realkcat_standardized.csv" + pred_df.to_csv(outpath, index=False) + print(f"Wrote CatRange predictions for {row.set_name}: {outpath}") + + return 0 + + +if __name__ == "__main__": + raise SystemExit(main()) diff --git a/models/CatRange/benchmarks/retrained_comparators/prepare_benchmark_inputs.py b/models/CatRange/benchmarks/retrained_comparators/prepare_benchmark_inputs.py new file mode 100644 index 00000000..6ce6ee31 --- /dev/null +++ b/models/CatRange/benchmarks/retrained_comparators/prepare_benchmark_inputs.py @@ -0,0 +1,109 @@ +#!/usr/bin/env python3 +"""Prepare standardized truth + tool input files for CatPred/DLKcat benchmarking.""" + +import argparse + +import pandas as pd + +from benchmark_utils import make_output_dir, read_table, resolve_pair_ids, safe_log10 + + +def parse_args(): + parser = argparse.ArgumentParser(description="Prepare benchmark inputs for CatPred and DLKcat.") + parser.add_argument("--input-csv", required=True, help="Master benchmark CSV with truth values.") + parser.add_argument("--output-dir", required=True, help="Directory where standardized files will be written.") + parser.add_argument("--parameter", required=True, choices=["kcat", "km"], help="Benchmark parameter.") + parser.add_argument("--truth-column", required=True, help="Column containing the continuous ground-truth value.") + parser.add_argument("--sequence-column", required=True, help="Protein sequence column.") + parser.add_argument("--smiles-column", required=True, help="Substrate SMILES column.") + parser.add_argument("--substrate-name-column", default=None, help="Optional substrate-name column.") + parser.add_argument("--pair-id-column", default=None, help="Optional explicit pair_id column.") + parser.add_argument("--pdbpath-column", default=None, help="Optional pdbpath column for CatPred.") + parser.add_argument( + "--keep-columns", + nargs="*", + default=[], + help="Optional extra columns to retain in truth_standardized.csv.", + ) + return parser.parse_args() + + +def main() -> int: + args = parse_args() + + df = read_table(args.input_csv) + outdir = make_output_dir(args.output_dir) + + substrate_name = ( + df[args.substrate_name_column].astype(str) + if args.substrate_name_column and args.substrate_name_column in df.columns + else pd.Series("", index=df.index, dtype=str) + ) + + pair_ids = resolve_pair_ids( + df, + sequence_col=args.sequence_column, + smiles_col=args.smiles_column, + substrate_name_col=args.substrate_name_column, + pair_id_col=args.pair_id_column, + ) + + truth_df = pd.DataFrame( + { + "pair_id": pair_ids, + "parameter": args.parameter, + "sequence": df[args.sequence_column].astype(str), + "smiles": df[args.smiles_column].astype(str), + "substrate_name": substrate_name, + "true_value": pd.to_numeric(df[args.truth_column], errors="coerce"), + } + ) + truth_df["true_log10"] = safe_log10(truth_df["true_value"]) + truth_df["pdbpath"] = ( + df[args.pdbpath_column].astype(str) + if args.pdbpath_column and args.pdbpath_column in df.columns + else truth_df["pair_id"] + ) + + for col in args.keep_columns: + if col in df.columns and col not in truth_df.columns: + truth_df[col] = df[col] + + truth_path = outdir / "truth_standardized.csv" + truth_df.to_csv(truth_path, index=False) + + catpred_df = pd.DataFrame( + { + "pair_id": truth_df["pair_id"], + "SMILES": truth_df["smiles"], + "sequence": truth_df["sequence"], + "pdbpath": truth_df["pdbpath"], + "substrate_name": truth_df["substrate_name"], + } + ) + catpred_path = outdir / "catpred_input.csv" + catpred_df.to_csv(catpred_path, index=False) + + print(f"Wrote standardized truth table: {truth_path}") + print(f"Wrote CatPred input CSV: {catpred_path}") + + if args.parameter == "kcat": + dlkcat_df = pd.DataFrame( + { + "Substrate Name": truth_df["substrate_name"], + "Substrate SMILES": truth_df["smiles"], + "Protein Sequence": truth_df["sequence"], + "pair_id": truth_df["pair_id"], + } + ) + dlkcat_path = outdir / "dlkcat_input.tsv" + dlkcat_df.to_csv(dlkcat_path, sep="\t", index=False) + print(f"Wrote DLKcat input TSV: {dlkcat_path}") + else: + print("Skipped DLKcat input generation because DLKcat is kcat-only.") + + return 0 + + +if __name__ == "__main__": + raise SystemExit(main()) diff --git a/models/CatRange/benchmarks/retrained_comparators/requirements.txt b/models/CatRange/benchmarks/retrained_comparators/requirements.txt new file mode 100644 index 00000000..900f71d5 --- /dev/null +++ b/models/CatRange/benchmarks/retrained_comparators/requirements.txt @@ -0,0 +1,5 @@ +numpy>=1.22 +pandas>=1.5 +scikit-learn>=1.3 +openpyxl>=3.1 +matplotlib>=3.7 diff --git a/models/CatRange/benchmarks/retrained_comparators/run_catpred_holdout.py b/models/CatRange/benchmarks/retrained_comparators/run_catpred_holdout.py new file mode 100644 index 00000000..254650ef --- /dev/null +++ b/models/CatRange/benchmarks/retrained_comparators/run_catpred_holdout.py @@ -0,0 +1,216 @@ +#!/usr/bin/env python3 +""" +Run the CatPred retrained fold-5 model on the negative-holdout examples. + +This script must be run using the catpred_model conda environment: + /work/ssbio/aosinuga2/envs/catpred_model/bin/python run_catpred_holdout.py \ + --holdout-csv --out-csv --parameter kcat + +It will: +1. Compute ESM2 embeddings for any mutant sequences not yet in the cache +2. Run CatPred inference using the retrained fold-5 checkpoint +3. Write predictions to the output CSV +""" + +import argparse +import gzip +import hashlib +import json +import os +import sys +import tempfile +from pathlib import Path + +import numpy as np +import pandas as pd + +SUITE_DIR = Path( + "/work/ssbio/aosinuga2/Python_work/EnzymeKinetics_Manuscript_Benchmark" + "/runs/manuscript_kcat_suite_retrained_same_split" +).resolve() +CATPRED_CHECKPOINT = ( + SUITE_DIR / "catpred_retrained" / "fold5" / "checkpoints" / "fold_0" / "model_0" +).resolve() +CATPRED_CACHE_DIR = (SUITE_DIR / "catpred_esm2_cache").resolve() + +CATPRED_ROOT = Path("/work/ssbio/aosinuga2/Python_work/CatPred").resolve() +ESM_MAX_LENGTH = 1024 + + +def _seq_id(sequence: str) -> str: + return "seq_" + hashlib.sha1(str(sequence).encode()).hexdigest()[:16] + + +def _ensure_catpred_path(): + if str(CATPRED_ROOT) not in sys.path: + sys.path.insert(0, str(CATPRED_ROOT)) + + +def _ensure_esm2_embeddings(records, device): + import torch + import esm as esm_mod # type: ignore + + pending = [r for r in records if not (CATPRED_CACHE_DIR / f"{r['sequence_id']}.pt").exists()] + if not pending: + print(f"All {len(records)} ESM2 embeddings already cached.") + return + + print(f"Computing ESM2 embeddings for {len(pending)} sequences โ€ฆ") + CATPRED_CACHE_DIR.mkdir(parents=True, exist_ok=True) + model, alphabet = esm_mod.pretrained.esm2_t33_650M_UR50D() + batch_converter = alphabet.get_batch_converter() + model.eval() + if device.type == "cuda": + model = model.to(device) + + # Process in batches of 1 to avoid OOM on long sequences + for i, row in enumerate(pending): + out_path = CATPRED_CACHE_DIR / f"{row['sequence_id']}.pt" + if out_path.exists(): + continue + data = [(row["sequence_id"], row["sequence"])] + _, _, batch_tokens = batch_converter(data) + batch_tokens = batch_tokens[:, :ESM_MAX_LENGTH] + if device.type == "cuda": + batch_tokens = batch_tokens.to(device) + with torch.no_grad(): + results = model(batch_tokens, repr_layers=[33]) + seq_len = len(row["sequence"]) + embedding = results["representations"][33][0][1:seq_len + 1].detach().cpu() + torch.save(embedding, out_path) + print(f" [{i+1}/{len(pending)}] Cached {row['sequence_id']}") + + del model + if device.type == "cuda": + torch.cuda.empty_cache() + + +def _build_catpred_input_csv(holdout_df: pd.DataFrame, parameter: str, tmp_dir: Path) -> Path: + """Write a CatPred-compatible input CSV for the holdout rows.""" + target_col = {"kcat": "log10kcat", "km": "log10km"}[parameter] + rows = [] + for _, row in holdout_df.iterrows(): + rows.append({ + "pair_id": str(row["pair_id"]), + "SMILES": str(row["smiles"]), + "sequence": str(row["sequence"]), + "pdbpath": _seq_id(str(row["sequence"])), + "substrate_name": str(row.get("substrate_name", "")), + target_col: 1.0, # placeholder for mandatory column + }) + df = pd.DataFrame(rows) + out_path = tmp_dir / "catpred_input.csv" + df.to_csv(out_path, index=False) + return out_path + + +def _build_records_json(holdout_df: pd.DataFrame, tmp_dir: Path) -> Path: + """Build protein_records JSON with ESM2 feature paths.""" + records = {} + for _, row in holdout_df.iterrows(): + seq_id = _seq_id(str(row["sequence"])) + feat_path = CATPRED_CACHE_DIR / f"{seq_id}.pt" + if not feat_path.exists(): + raise FileNotFoundError(f"Missing ESM2 cache: {feat_path}") + records[seq_id] = { + "name": seq_id, + "seq": str(row["sequence"]), + "esm2_feats_path": str(feat_path.resolve()), + } + out_path = tmp_dir / "protein_records.json.gz" + with gzip.open(out_path, "wt", encoding="utf-8") as fh: + json.dump(records, fh) + return out_path + + +def _standardize_catpred_output(raw_df: pd.DataFrame, parameter: str) -> pd.DataFrame: + """Convert raw CatPred output to standard prediction format.""" + log_candidates = [ + "Prediction_log10", + "pred_log10kcat", + "pred_log10km", + "pred_log10", + "log10kcat_max", + "log10kcat", + "log10km_mean", + "log10km", + ] + out_rows = [] + for _, row in raw_df.iterrows(): + pred_log10 = float("nan") + for col in log_candidates: + if col in row.index and pd.notna(row[col]): + try: + pred_log10 = float(row[col]) + break + except (TypeError, ValueError): + pass + pred_value = float(10.0 ** pred_log10) if not np.isnan(pred_log10) else float("nan") + out_rows.append({ + "pair_id": str(row.get("pair_id", "")), + "model_name": "CatPred", + "pred_value": pred_value, + "pred_log10": pred_log10, + "pred_unit": "s^(-1)" if parameter == "kcat" else "M", + }) + return pd.DataFrame(out_rows) + + +def main(): + parser = argparse.ArgumentParser(description="CatPred retrained fold-5 inference on holdout examples.") + parser.add_argument("--holdout-csv", required=True, help="Input CSV: pair_id, sequence, smiles, substrate_name.") + parser.add_argument("--out-csv", required=True, help="Output predictions CSV.") + parser.add_argument("--parameter", default="kcat", choices=["kcat", "km"]) + parser.add_argument("--python-executable", + default="/work/ssbio/aosinuga2/envs/catpred_model/bin/python", + help="CatPred env python executable.") + parser.add_argument("--device", default="auto", choices=["auto", "cuda", "cpu"]) + args = parser.parse_args() + + import torch + device_str = args.device + if device_str == "auto": + device_str = "cuda" if torch.cuda.is_available() else "cpu" + device = torch.device(device_str) + print(f"CatPred holdout device: {device}") + + holdout_df = pd.read_csv(args.holdout_csv) + print(f"Loaded {len(holdout_df)} holdout inputs from {args.holdout_csv}") + + # Build record list for ESM2 caching + records = [ + {"sequence_id": _seq_id(str(row["sequence"])), "sequence": str(row["sequence"])} + for _, row in holdout_df.iterrows() + ] + _ensure_esm2_embeddings(records, device) + + _ensure_catpred_path() + from catpred.inference import PredictionRequest, run_prediction_pipeline # type: ignore + + with tempfile.TemporaryDirectory(prefix="catpred_holdout_") as tmp_str: + tmp_dir = Path(tmp_str) + input_csv = _build_catpred_input_csv(holdout_df, args.parameter, tmp_dir) + records_json = _build_records_json(holdout_df, tmp_dir) + results_dir = tmp_dir / "results" + results_dir.mkdir() + + request = PredictionRequest( + parameter=args.parameter, + input_file=str(input_csv), + checkpoint_dir=str(CATPRED_CHECKPOINT), + use_gpu=(device.type == "cuda"), + repo_root=str(CATPRED_ROOT), + python_executable=str(Path(args.python_executable).resolve()), + protein_records_file=str(records_json), + ) + produced_output = Path(run_prediction_pipeline(request, results_dir=str(results_dir))) + raw_df = pd.read_csv(produced_output) + + pred_df = _standardize_catpred_output(raw_df, args.parameter) + Path(args.out_csv).parent.mkdir(parents=True, exist_ok=True) + pred_df.to_csv(args.out_csv, index=False) + print(f"Wrote {len(pred_df)} CatPred predictions โ†’ {args.out_csv}") + + +if __name__ == "__main__": + main() diff --git a/models/CatRange/benchmarks/retrained_comparators/run_catpred_retrain_suite.py b/models/CatRange/benchmarks/retrained_comparators/run_catpred_retrain_suite.py new file mode 100644 index 00000000..6642f91c --- /dev/null +++ b/models/CatRange/benchmarks/retrained_comparators/run_catpred_retrain_suite.py @@ -0,0 +1,452 @@ +#!/usr/bin/env python3 +"""Retrain CatPred per CatRange fold and predict every suite set for that fold.""" + +import argparse +import gzip +import json +import os +import shutil +import subprocess +import sys +from pathlib import Path + +import pandas as pd +import torch + +from benchmark_utils import canonical_protein_mask, make_output_dir, stable_sequence_ids, write_json +from run_catpred_suite import _prepare_catpred_subset, _standardize +from suite_partition_utils import load_fold_splits, load_master_metadata + + +ESM_MAX_LENGTH = 2048 + + +def parse_args(): + parser = argparse.ArgumentParser( + description="Retrain CatPred on CatRange folds and predict every suite set." + ) + parser.add_argument("--suite-dir", required=True, help="Benchmark suite directory with suite_manifest.csv.") + parser.add_argument("--realkcat-root", required=True, help="Path to the CatRange repository root.") + parser.add_argument("--repo-root", required=True, help="Path to the CatPred repository root.") + parser.add_argument("--python-executable", required=True, help="Python executable for the CatPred env.") + parser.add_argument("--parameter", default="kcat", choices=["kcat", "km", "ki"], help="CatPred parameter.") + parser.add_argument("--embedding", default="esmc", choices=["esmc"], help="CatRange fold family.") + parser.add_argument("--device", default="auto", choices=["auto", "cuda", "cpu"], help="CatPred/ESM device.") + parser.add_argument("--gpu-index", type=int, default=0, help="CUDA device index for CatPred when device=cuda.") + parser.add_argument("--cache-dir", help="Optional ESM2 cache directory. Default: /catpred_esm2_cache") + parser.add_argument("--model-dir", help="Fold checkpoint root. Default: /catpred_retrained") + parser.add_argument( + "--esm-vendor", + help="Optional path added to PYTHONPATH so the CatPred env can import the vendored esm package.", + ) + parser.add_argument("--epochs", type=int, default=30, help="Training epochs per fold.") + parser.add_argument("--ensemble-size", type=int, default=1, help="CatPred ensemble size per fold.") + parser.add_argument("--batch-size", type=int, default=16, help="CatPred batch size.") + parser.add_argument("--seq-embed-dim", type=int, default=36, help="CatPred sequence projection width.") + parser.add_argument("--seq-self-attn-nheads", type=int, default=6, help="CatPred sequence attention heads.") + parser.add_argument( + "--loss-function", + default="mve", + choices=["mse", "mve", "evidential", "dirichlet"], + help="CatPred regression loss function.", + ) + parser.add_argument("--max-batch-size", type=int, default=4, help="Maximum sequences per ESM2 batch.") + parser.add_argument("--max-batch-tokens", type=int, default=6000, help="Maximum padded tokens per ESM2 batch.") + parser.add_argument("--seed", type=int, default=42, help="Base random seed.") + parser.add_argument( + "--fold", + dest="folds", + action="append", + type=int, + help="Optional fold number to process. Repeatable. Default: process every fold in the suite.", + ) + parser.add_argument("--overwrite", action="store_true", help="Retrain models and overwrite predictions.") + return parser.parse_args() + + +def _resolve_device(raw_device: str) -> torch.device: + if raw_device == "auto": + return torch.device("cuda" if torch.cuda.is_available() else "cpu") + if raw_device == "cuda" and not torch.cuda.is_available(): + raise RuntimeError("CatPred requested device=cuda, but CUDA is not available in this environment.") + return torch.device(raw_device) + + +def _batch_records(records, max_batch_size: int, max_batch_tokens: int): + sorted_records = sorted(records, key=lambda row: len(row["sequence"])) + batch = [] + padded_len = 0 + + for record in sorted_records: + seq_tokens = min(len(record["sequence"]) + 2, ESM_MAX_LENGTH) + next_padded_len = max(padded_len, seq_tokens) + next_batch_size = len(batch) + 1 + next_cost = next_padded_len * next_batch_size + + if batch and (next_batch_size > max_batch_size or next_cost > max_batch_tokens): + yield batch + batch = [] + padded_len = 0 + next_padded_len = seq_tokens + + batch.append(record) + padded_len = next_padded_len + + if batch: + yield batch + + +def _ensure_esm_import(esm_vendor): + if esm_vendor: + vendor_path = str(Path(esm_vendor).resolve()) + if vendor_path not in sys.path: + sys.path.insert(0, vendor_path) + try: + import esm # pylint: disable=import-error + except ImportError as exc: + raise ImportError( + "CatPred retraining requires the esm package. Pass --esm-vendor if it lives outside the env." + ) from exc + return esm + + +def _compute_and_store_batch(batch, model, batch_converter, device: torch.device, cache_dir: Path) -> None: + data = [(row["sequence_id"], row["sequence"]) for row in batch] + _, _, batch_tokens = batch_converter(data) + batch_tokens = batch_tokens[:, :ESM_MAX_LENGTH] + if device.type == "cuda": + batch_tokens = batch_tokens.to(device) + + with torch.no_grad(): + results = model(batch_tokens, repr_layers=[33]) + + token_representations = results["representations"][33] + for idx, row in enumerate(batch): + out_path = cache_dir / f"{row['sequence_id']}.pt" + seq_len = len(row["sequence"]) + embedding = token_representations[idx][1 : seq_len + 1].detach().cpu() + torch.save(embedding, out_path) + + +def _ensure_cached_esm2(records, cache_dir: Path, esm_vendor, device: torch.device, max_batch_size: int, max_batch_tokens: int): + cache_dir.mkdir(parents=True, exist_ok=True) + pending = [record for record in records if not (cache_dir / f"{record['sequence_id']}.pt").exists()] + if not pending: + return + + esm = _ensure_esm_import(esm_vendor) + model, alphabet = esm.pretrained.esm2_t33_650M_UR50D() + batch_converter = alphabet.get_batch_converter() + model.eval() + if device.type == "cuda": + model = model.to(device) + + processed = 0 + for batch in _batch_records(pending, max_batch_size=max_batch_size, max_batch_tokens=max_batch_tokens): + _compute_and_store_batch(batch, model, batch_converter, device=device, cache_dir=cache_dir) + processed += len(batch) + print(f"Cached CatPred ESM2 embeddings: {processed}/{len(pending)}") + + +def _catpred_target_column(parameter: str) -> str: + return { + "kcat": "log10kcat", + "km": "log10km", + "ki": "log10ki", + }[parameter] + + +def _clean_training_rows(df: pd.DataFrame) -> pd.DataFrame: + cleaned = df.copy() + cleaned["sequence"] = cleaned["sequence"].astype(str).str.strip() + cleaned["smiles"] = cleaned["smiles"].astype(str).str.strip() + cleaned["true_log10"] = pd.to_numeric(cleaned["true_log10"], errors="coerce") + substrate_series = cleaned["substrate_name"] if "substrate_name" in cleaned.columns else pd.Series("", index=cleaned.index) + cleaned["substrate_name"] = substrate_series.fillna("").astype(str) + cleaned = cleaned[canonical_protein_mask(cleaned["sequence"])] + cleaned = cleaned[cleaned["sequence"] != ""] + cleaned = cleaned[cleaned["smiles"] != ""] + cleaned = cleaned[cleaned["true_log10"].notna()] + cleaned = cleaned.reset_index(drop=True) + cleaned["pdbpath"] = ( + cleaned["sequence_id"].astype(str) + if "sequence_id" in cleaned.columns + else stable_sequence_ids(cleaned["sequence"]) + ) + return cleaned + + +def _write_fold_csv(df: pd.DataFrame, outpath: Path, parameter: str) -> Path: + target_col = _catpred_target_column(parameter) + catpred_df = pd.DataFrame( + { + "pair_id": df["pair_id"].astype(str), + "SMILES": df["smiles"].astype(str), + "sequence": df["sequence"].astype(str), + "pdbpath": df["pdbpath"].astype(str), + "substrate_name": df["substrate_name"].astype(str), + target_col: df["true_log10"].astype(float), + } + ) + catpred_df.to_csv(outpath, index=False) + return outpath + + +def _write_records_json(df: pd.DataFrame, cache_dir: Path, outpath: Path) -> Path: + records = {} + subset = df[["pdbpath", "sequence"]].drop_duplicates().sort_values("pdbpath") + for row in subset.itertuples(index=False): + cache_file = cache_dir / f"{row.pdbpath}.pt" + if not cache_file.exists(): + raise FileNotFoundError(f"Missing cached ESM2 tensor: {cache_file}") + records[str(row.pdbpath)] = { + "name": str(row.pdbpath), + "seq": str(row.sequence), + "esm2_feats_path": str(cache_file.resolve()), + } + + with gzip.open(outpath, "wt", encoding="utf-8") as handle: + json.dump(records, handle) + return outpath + + +def _training_env(esm_vendor): + env = os.environ.copy() + if esm_vendor: + vendor_path = str(Path(esm_vendor).resolve()) + current = env.get("PYTHONPATH", "") + env["PYTHONPATH"] = vendor_path if not current else f"{vendor_path}:{current}" + return env + + +def _run_subprocess(cmd, cwd=None, env=None): + rendered = " ".join(shlex_quote(part) for part in cmd) + print(f"$ {rendered}") + subprocess.run([str(part) for part in cmd], cwd=str(cwd) if cwd else None, env=env, check=True) + + +def shlex_quote(value) -> str: + import shlex + return shlex.quote(str(value)) + + +def _train_fold(args, fold: int, train_csv: Path, val_csv: Path, test_csv: Path, records_json: Path, checkpoint_dir: Path): + cmd = [ + Path(args.python_executable).resolve(), + Path(args.repo_root).resolve() / "train.py", + "--protein_records_path", + records_json, + "--data_path", + train_csv, + "--dataset_type", + "regression", + "--separate_val_path", + val_csv, + "--separate_test_path", + test_csv, + "--smiles_columns", + "SMILES", + "--target_columns", + _catpred_target_column(args.parameter), + "--extra_metrics", + "mae", + "mse", + "r2", + "--ensemble_size", + str(args.ensemble_size), + "--seq_embed_dim", + str(args.seq_embed_dim), + "--seq_self_attn_nheads", + str(args.seq_self_attn_nheads), + "--loss_function", + args.loss_function, + "--batch_size", + str(args.batch_size), + "--save_dir", + checkpoint_dir, + "--epochs", + str(args.epochs), + "--seed", + str(args.seed + int(fold)), + "--pytorch_seed", + str(args.seed + int(fold)), + "--add_esm_feats", + "--quiet", + ] + + resolved_device = _resolve_device(args.device) + if resolved_device.type == "cuda": + cmd.extend(["--gpu", str(args.gpu_index)]) + else: + cmd.append("--no_cuda") + + _run_subprocess(cmd, cwd=Path(args.repo_root).resolve(), env=_training_env(args.esm_vendor)) + + +def main() -> int: + args = parse_args() + + suite_dir = Path(args.suite_dir).resolve() + manifest_path = suite_dir / "suite_manifest.csv" + if not manifest_path.exists(): + raise FileNotFoundError(f"Suite manifest not found: {manifest_path}") + + repo_root = Path(args.repo_root).resolve() + realkcat_root = Path(args.realkcat_root).resolve() + cache_dir = Path(args.cache_dir).resolve() if args.cache_dir else (suite_dir / "catpred_esm2_cache").resolve() + model_root = Path(args.model_dir).resolve() if args.model_dir else (suite_dir / "catpred_retrained").resolve() + make_output_dir(model_root) + + sys.path.insert(0, str(repo_root)) + from catpred.inference import PredictionRequest, run_prediction_pipeline # pylint: disable=import-error + + manifest_df = pd.read_csv(manifest_path) + master_df = load_master_metadata(realkcat_root) + esm_device = _resolve_device(args.device) + requested_folds = None if not args.folds else {int(fold) for fold in args.folds} + + for fold in sorted(manifest_df["fold"].dropna().astype(int).unique()): + if requested_folds is not None and int(fold) not in requested_folds: + continue + print(f"=== CatPred fold {int(fold)} ===") + fold_sets = manifest_df[manifest_df["fold"].astype(int) == int(fold)].copy() + split_frames = load_fold_splits( + realkcat_root=realkcat_root, + parameter=args.parameter, + embedding=args.embedding, + fold=int(fold), + split_names=("train", "val", "test"), + master_df=master_df, + ) + train_df = _clean_training_rows(split_frames["train"]) + val_df = _clean_training_rows(split_frames["val"]) + test_df = _clean_training_rows(split_frames["test"]) + if train_df.empty or val_df.empty or test_df.empty: + raise ValueError(f"CatPred fold {fold} has an empty train/val/test split after cleaning.") + + fold_dir = make_output_dir(model_root / f"fold{fold}") + data_dir = make_output_dir(fold_dir / "data") + checkpoint_dir = make_output_dir(fold_dir / "checkpoints") + records_json = fold_dir / "protein_records.json.gz" + + train_csv = _write_fold_csv(train_df, data_dir / "train.csv", args.parameter) + val_csv = _write_fold_csv(val_df, data_dir / "val.csv", args.parameter) + test_csv = _write_fold_csv(test_df, data_dir / "test.csv", args.parameter) + + union_df = pd.concat([train_df, val_df, test_df], ignore_index=True) + union_records = [ + {"sequence_id": str(row.pdbpath), "sequence": str(row.sequence)} + for row in union_df[["pdbpath", "sequence"]].drop_duplicates().itertuples(index=False) + ] + print( + f"Preparing CatPred fold {int(fold)} cache: " + f"{len(union_records)} unique sequences across train/val/test" + ) + _ensure_cached_esm2( + union_records, + cache_dir=cache_dir, + esm_vendor=args.esm_vendor, + device=esm_device, + max_batch_size=args.max_batch_size, + max_batch_tokens=args.max_batch_tokens, + ) + _write_records_json(union_df, cache_dir=cache_dir, outpath=records_json) + + metadata = { + "fold": int(fold), + "parameter": args.parameter, + "train_rows": int(len(train_df)), + "val_rows": int(len(val_df)), + "test_rows": int(len(test_df)), + "records_json": str(records_json.resolve()), + "checkpoint_dir": str(checkpoint_dir.resolve()), + } + write_json(fold_dir / "fold_metadata.json", metadata) + + marker = checkpoint_dir / "fold_training_complete.json" + if args.overwrite or not marker.exists(): + if args.overwrite and checkpoint_dir.exists(): + shutil.rmtree(checkpoint_dir) + checkpoint_dir.mkdir(parents=True, exist_ok=True) + _train_fold( + args=args, + fold=int(fold), + train_csv=train_csv, + val_csv=val_csv, + test_csv=test_csv, + records_json=records_json, + checkpoint_dir=checkpoint_dir, + ) + write_json( + marker, + { + "fold": int(fold), + "checkpoint_dir": str(checkpoint_dir.resolve()), + "parameter": args.parameter, + }, + ) + else: + print(f"Skipping CatPred training for fold {fold}: existing checkpoint marker found") + + for row in fold_sets.itertuples(index=False): + print(f"Running CatPred prediction for {row.set_name} with fold {int(fold)} checkpoint") + set_dir = Path(row.truth_csv).resolve().parent + pred_dir = make_output_dir(set_dir / "predictions") + raw_dir = make_output_dir(set_dir / "catpred_raw") + standardized_output = pred_dir / "catpred_standardized.csv" + raw_output = raw_dir / "catpred_output.csv" + if standardized_output.exists() and not args.overwrite: + print(f"Skipping CatPred prediction for {row.set_name}: existing standardized output found") + continue + + valid_df, filtered_input_csv, filtered_records_json = _prepare_catpred_subset( + Path(row.catpred_input_csv).resolve(), + records_json, + raw_dir, + pred_dir, + ) + if valid_df.empty: + pd.DataFrame( + columns=[ + "pair_id", + "parameter", + "model_name", + "sequence", + "smiles", + "substrate_name", + "pdbpath", + "pred_value", + "pred_log10", + "pred_unit", + "sd_total", + "sd_aleatoric", + "sd_epistemic", + ] + ).to_csv(standardized_output, index=False) + print(f"Skipping {row.set_name}: no CatPred-compatible sequences in this set") + continue + + request = PredictionRequest( + parameter=args.parameter, + input_file=str(filtered_input_csv), + checkpoint_dir=str(checkpoint_dir.resolve()), + use_gpu=esm_device.type == "cuda", + repo_root=str(repo_root), + python_executable=str(Path(args.python_executable).resolve()), + protein_records_file=str(filtered_records_json), + ) + produced_output = Path(run_prediction_pipeline(request, results_dir=str(raw_dir))) + if not produced_output.exists(): + raise FileNotFoundError(f"CatPred did not create the expected output: {produced_output}") + + raw_df = pd.read_csv(produced_output) + raw_df.to_csv(raw_output, index=False) + standardized_df = _standardize(raw_df, args.parameter) + standardized_df.to_csv(standardized_output, index=False) + print(f"Wrote retrained CatPred predictions for {row.set_name}: {standardized_output}") + + return 0 + + +if __name__ == "__main__": + raise SystemExit(main()) diff --git a/models/CatRange/benchmarks/retrained_comparators/run_catpred_suite.py b/models/CatRange/benchmarks/retrained_comparators/run_catpred_suite.py new file mode 100644 index 00000000..aaa5425f --- /dev/null +++ b/models/CatRange/benchmarks/retrained_comparators/run_catpred_suite.py @@ -0,0 +1,214 @@ +#!/usr/bin/env python3 +"""Run CatPred predictions for every set in a benchmark suite.""" + +import argparse +import gzip +import json +import sys +from pathlib import Path + +import numpy as np +import pandas as pd + +from benchmark_constants import CATPRED_LINEAR_COLUMNS, CATPRED_LOG_COLUMNS +from benchmark_utils import canonical_protein_mask, make_output_dir, safe_log10, write_json + + +CATPRED_LOG_COLUMN_ALIASES = { + "kcat": ("log10kcat",), + "km": ("log10km",), + "ki": ("log10ki",), +} + + +def parse_args(): + parser = argparse.ArgumentParser(description="Run CatPred predictions for a benchmark suite.") + parser.add_argument("--suite-dir", required=True, help="Benchmark suite directory with suite_manifest.csv.") + parser.add_argument("--checkpoint-dir", required=True, help="CatPred checkpoint directory.") + parser.add_argument("--repo-root", required=True, help="Path to the CatPred repository root.") + parser.add_argument("--parameter", default="kcat", choices=["kcat", "km", "ki"], help="CatPred parameter.") + parser.add_argument("--use-gpu", action="store_true", help="Run CatPred model inference on GPU if available.") + parser.add_argument("--overwrite", action="store_true", help="Re-run sets even if standardized outputs already exist.") + parser.add_argument( + "--set-name", + action="append", + default=[], + help="Optional set filter. Repeat to run only specific suite sets.", + ) + return parser.parse_args() + + +def _convert_catpred_to_realkcat_units(pred_value, pred_log10, parameter): + if parameter.lower() in {"km", "ki"}: + return pred_value / 1000.0, pred_log10 - 3.0 + return pred_value, pred_log10 + + +def _standardize(raw_df: pd.DataFrame, parameter: str) -> pd.DataFrame: + linear_col = CATPRED_LINEAR_COLUMNS[parameter] + preferred_log_col = CATPRED_LOG_COLUMNS[parameter] + log_candidates = (preferred_log_col, *CATPRED_LOG_COLUMN_ALIASES.get(parameter, ())) + log_col = next((col for col in log_candidates if col in raw_df.columns), preferred_log_col) + + if linear_col in raw_df.columns: + pred_value = pd.to_numeric(raw_df[linear_col], errors="coerce") + else: + pred_value = pd.Series(np.power(10.0, pd.to_numeric(raw_df[log_col], errors="coerce")), index=raw_df.index) + + pred_log10 = pd.to_numeric(raw_df[log_col], errors="coerce") if log_col in raw_df.columns else safe_log10(pred_value) + pred_value, pred_log10 = _convert_catpred_to_realkcat_units(pred_value, pred_log10, parameter) + + return pd.DataFrame( + { + "pair_id": raw_df["pair_id"].astype(str), + "parameter": parameter, + "model_name": "CatPred", + "sequence": raw_df["sequence"].astype(str), + "smiles": raw_df["SMILES"].astype(str), + "substrate_name": raw_df["substrate_name"].astype(str) if "substrate_name" in raw_df.columns else "", + "pdbpath": raw_df["pdbpath"].astype(str) if "pdbpath" in raw_df.columns else "", + "pred_value": pred_value, + "pred_log10": pred_log10, + "pred_unit": "s^(-1)" if parameter == "kcat" else "M", + "sd_total": pd.to_numeric(raw_df["SD_total"], errors="coerce") if "SD_total" in raw_df.columns else np.nan, + "sd_aleatoric": pd.to_numeric(raw_df["SD_aleatoric"], errors="coerce") if "SD_aleatoric" in raw_df.columns else np.nan, + "sd_epistemic": pd.to_numeric(raw_df["SD_epistemic"], errors="coerce") if "SD_epistemic" in raw_df.columns else np.nan, + } + ) + + +def _prepare_catpred_subset( + input_csv: Path, + protein_records_json: Path, + raw_dir: Path, + pred_dir: Path, +): + input_df = pd.read_csv(input_csv) + valid_mask = canonical_protein_mask(input_df["sequence"].astype(str)) + valid_df = input_df.loc[valid_mask].copy() + skipped_df = input_df.loc[~valid_mask].copy() + + filtered_input_csv = raw_dir / "catpred_input_valid.csv" + filtered_records_json = raw_dir / "protein_records_valid.json.gz" + skipped_csv = pred_dir / "catpred_skipped_rows.csv" + + valid_df.to_csv(filtered_input_csv, index=False) + if skipped_df.empty: + if skipped_csv.exists(): + skipped_csv.unlink() + else: + skipped_df.to_csv(skipped_csv, index=False) + + with gzip.open(protein_records_json, "rt", encoding="utf-8") as handle: + all_records = json.load(handle) + keep_pdbpaths = set(valid_df["pdbpath"].astype(str)) + subset_records = {key: value for key, value in all_records.items() if key in keep_pdbpaths} + with gzip.open(filtered_records_json, "wt", encoding="utf-8") as handle: + json.dump(subset_records, handle) + + skipped_examples = [] + if not skipped_df.empty: + preview_cols = [col for col in ["pair_id", "pdbpath", "sequence"] if col in skipped_df.columns] + skipped_examples = skipped_df[preview_cols].head(10).to_dict(orient="records") + + coverage = { + "total_rows": int(len(input_df)), + "valid_rows": int(len(valid_df)), + "skipped_rows": int(len(skipped_df)), + "skipped_fraction": float(len(skipped_df) / len(input_df)) if len(input_df) else 0.0, + "skipped_examples": skipped_examples, + } + write_json(pred_dir / "catpred_coverage.json", coverage) + + return valid_df, filtered_input_csv, filtered_records_json + + +def main() -> int: + args = parse_args() + + suite_dir = Path(args.suite_dir).resolve() + manifest_path = suite_dir / "suite_manifest.csv" + if not manifest_path.exists(): + raise FileNotFoundError(f"Suite manifest not found: {manifest_path}") + + repo_root = Path(args.repo_root).resolve() + if not repo_root.exists(): + raise FileNotFoundError(f"CatPred repo not found: {repo_root}") + + sys.path.insert(0, str(repo_root)) + from catpred.inference import PredictionRequest, run_prediction_pipeline # pylint: disable=import-error + + manifest_df = pd.read_csv(manifest_path) + if "protein_records_json" not in manifest_df.columns: + raise ValueError( + "suite_manifest.csv is missing protein_records_json. " + "Run build_catpred_protein_records.py first." + ) + if args.set_name: + keep = {str(name) for name in args.set_name} + manifest_df = manifest_df[manifest_df["set_name"].astype(str).isin(keep)].copy() + if manifest_df.empty: + raise ValueError(f"No suite rows matched --set-name filters: {sorted(keep)}") + + for row in manifest_df.itertuples(index=False): + set_dir = Path(row.truth_csv).resolve().parent + pred_dir = make_output_dir(set_dir / "predictions") + raw_dir = make_output_dir(set_dir / "catpred_raw") + raw_output = raw_dir / "catpred_output.csv" + standardized_output = pred_dir / "catpred_standardized.csv" + + if standardized_output.exists() and not args.overwrite: + print(f"Skipping {row.set_name}: existing standardized predictions found") + continue + + valid_df, filtered_input_csv, filtered_records_json = _prepare_catpred_subset( + Path(row.catpred_input_csv).resolve(), + Path(row.protein_records_json).resolve(), + raw_dir, + pred_dir, + ) + if valid_df.empty: + pd.DataFrame( + columns=[ + "pair_id", + "parameter", + "model_name", + "sequence", + "smiles", + "substrate_name", + "pdbpath", + "pred_value", + "pred_log10", + "pred_unit", + "sd_total", + "sd_aleatoric", + "sd_epistemic", + ] + ).to_csv(standardized_output, index=False) + print(f"Skipping {row.set_name}: no CatPred-compatible sequences in this set") + continue + + request = PredictionRequest( + parameter=args.parameter, + input_file=str(filtered_input_csv), + checkpoint_dir=str(Path(args.checkpoint_dir).resolve()), + use_gpu=bool(args.use_gpu), + repo_root=str(repo_root), + python_executable=sys.executable, + protein_records_file=str(filtered_records_json), + ) + produced_output = Path(run_prediction_pipeline(request, results_dir=str(raw_dir))) + if not produced_output.exists(): + raise FileNotFoundError(f"CatPred did not create the expected output: {produced_output}") + + raw_df = pd.read_csv(produced_output) + raw_df.to_csv(raw_output, index=False) + standardized_df = _standardize(raw_df, args.parameter) + standardized_df.to_csv(standardized_output, index=False) + print(f"Wrote CatPred predictions for {row.set_name}: {standardized_output}") + + return 0 + + +if __name__ == "__main__": + raise SystemExit(main()) diff --git a/models/CatRange/benchmarks/retrained_comparators/run_dlkcat_retrain_suite.py b/models/CatRange/benchmarks/retrained_comparators/run_dlkcat_retrain_suite.py new file mode 100644 index 00000000..c495f5e3 --- /dev/null +++ b/models/CatRange/benchmarks/retrained_comparators/run_dlkcat_retrain_suite.py @@ -0,0 +1,474 @@ +#!/usr/bin/env python3 +"""Retrain DLKcat per CatRange fold and predict every suite set for that fold.""" + +import argparse +import copy +import importlib.util +import math +import pickle +import random +from collections import defaultdict +from pathlib import Path + +import numpy as np +import pandas as pd +import torch +import torch.nn.functional as F +from rdkit import Chem + +from benchmark_utils import make_output_dir, write_json +from suite_partition_utils import load_fold_splits, load_master_metadata + + +LOG10_2 = math.log10(2.0) + + +def parse_args(): + parser = argparse.ArgumentParser( + description="Retrain DLKcat on CatRange folds and predict every suite set." + ) + parser.add_argument("--suite-dir", required=True, help="Benchmark suite directory with suite_manifest.csv.") + parser.add_argument("--realkcat-root", required=True, help="Path to the CatRange repository root.") + parser.add_argument("--dlkcat-root", required=True, help="Path to the DLKcat repository root.") + parser.add_argument("--parameter", default="kcat", choices=["kcat"], help="DLKcat only supports kcat.") + parser.add_argument("--embedding", default="esmc", choices=["esmc"], help="CatRange fold family.") + parser.add_argument("--model-dir", help="Fold checkpoint root. Default: /dlkcat_retrained") + parser.add_argument("--device", default="auto", choices=["auto", "cuda", "cpu"], help="DLKcat device.") + parser.add_argument("--epochs", type=int, default=50, help="Maximum training epochs.") + parser.add_argument("--min-epochs", type=int, default=10, help="Minimum epochs before early stopping.") + parser.add_argument("--patience", type=int, default=10, help="Early stopping patience. <=0 disables it.") + parser.add_argument("--min-delta", type=float, default=0.0, help="Minimum validation RMSE improvement.") + parser.add_argument("--dim", type=int, default=20, help="DLKcat hidden dimension.") + parser.add_argument("--layer-gnn", type=int, default=3, help="DLKcat GNN layers.") + parser.add_argument("--window", type=int, default=11, help="DLKcat CNN window.") + parser.add_argument("--layer-cnn", type=int, default=3, help="DLKcat CNN layers.") + parser.add_argument("--layer-output", type=int, default=3, help="DLKcat MLP output layers.") + parser.add_argument("--learning-rate", type=float, default=1e-3, help="Adam learning rate.") + parser.add_argument("--lr-decay", type=float, default=0.5, help="Learning-rate decay factor.") + parser.add_argument("--decay-interval", type=int, default=10, help="Epoch interval for LR decay.") + parser.add_argument("--weight-decay", type=float, default=1e-6, help="Adam weight decay.") + parser.add_argument("--seed", type=int, default=42, help="Base random seed.") + parser.add_argument( + "--fold", + dest="folds", + action="append", + type=int, + help="Optional fold number to process. Repeatable. Default: process every fold in the suite.", + ) + parser.add_argument("--overwrite", action="store_true", help="Retrain models and overwrite predictions.") + return parser.parse_args() + + +def _resolve_device(raw_device: str) -> torch.device: + if raw_device == "auto": + return torch.device("cuda" if torch.cuda.is_available() else "cpu") + if raw_device == "cuda" and not torch.cuda.is_available(): + raise RuntimeError("DLKcat requested device=cuda, but CUDA is not available in this environment.") + return torch.device(raw_device) + + +def _load_module(module_name: str, path: Path): + spec = importlib.util.spec_from_file_location(module_name, path) + module = importlib.util.module_from_spec(spec) + if spec.loader is None: + raise ImportError(f"Unable to load module from {path}") + spec.loader.exec_module(module) + return module + + +def _load_dlkcat_modules(dlkcat_root: Path): + preprocess_path = dlkcat_root / "DeeplearningApproach" / "Code" / "model" / "preprocess_all.py" + model_path = dlkcat_root / "DeeplearningApproach" / "Code" / "example" / "model.py" + if not preprocess_path.exists(): + raise FileNotFoundError(f"DLKcat preprocess module not found: {preprocess_path}") + if not model_path.exists(): + raise FileNotFoundError(f"DLKcat model module not found: {model_path}") + preprocess_mod = _load_module("dlkcat_preprocess_all", preprocess_path) + model_mod = _load_module("dlkcat_example_model", model_path) + return preprocess_mod, model_mod + + +def _reset_preprocess_dicts(preprocess_mod) -> None: + preprocess_mod.word_dict = defaultdict(lambda: len(preprocess_mod.word_dict)) + preprocess_mod.atom_dict = defaultdict(lambda: len(preprocess_mod.atom_dict)) + preprocess_mod.bond_dict = defaultdict(lambda: len(preprocess_mod.bond_dict)) + preprocess_mod.fingerprint_dict = defaultdict(lambda: len(preprocess_mod.fingerprint_dict)) + preprocess_mod.edge_dict = defaultdict(lambda: len(preprocess_mod.edge_dict)) + + +def _clean_rows(df: pd.DataFrame) -> pd.DataFrame: + cleaned = df.copy() + cleaned["sequence"] = cleaned["sequence"].astype(str).str.strip() + cleaned["smiles"] = cleaned["smiles"].astype(str).str.strip() + cleaned["true_value"] = pd.to_numeric(cleaned["true_value"], errors="coerce") + substrate_series = cleaned["substrate_name"] if "substrate_name" in cleaned.columns else pd.Series("", index=cleaned.index) + cleaned["substrate_name"] = substrate_series.fillna("").astype(str) + cleaned = cleaned.dropna(subset=["true_value"]) + cleaned = cleaned[cleaned["true_value"] > 0] + cleaned = cleaned[cleaned["sequence"] != ""] + cleaned = cleaned[cleaned["smiles"] != ""] + cleaned = cleaned[~cleaned["smiles"].str.contains(r"\.", regex=True, na=False)] + valid_mask = cleaned["smiles"].apply(lambda smi: Chem.MolFromSmiles(str(smi).strip()) is not None) + cleaned = cleaned.loc[valid_mask].reset_index(drop=True) + return cleaned + + +def _safe_split_sequence(sequence: str, ngram: int, word_dict: dict) -> np.ndarray: + sequence = "-" + str(sequence).strip() + "=" + words = [word_dict.get(sequence[i : i + ngram], 0) for i in range(len(sequence) - ngram + 1)] + return np.asarray(words, dtype=np.int64) + + +def _safe_create_atoms(mol, atom_dict: dict) -> np.ndarray: + atoms = [a.GetSymbol() for a in mol.GetAtoms()] + for aromatic_atom in mol.GetAromaticAtoms(): + atoms[aromatic_atom.GetIdx()] = (atoms[aromatic_atom.GetIdx()], "aromatic") + return np.asarray([atom_dict.get(atom, 0) for atom in atoms], dtype=np.int64) + + +def _safe_create_ijbonddict(mol, bond_dict: dict): + i_jbond_dict = defaultdict(list) + for bond in mol.GetBonds(): + i, j = bond.GetBeginAtomIdx(), bond.GetEndAtomIdx() + bond_id = bond_dict.get(str(bond.GetBondType()), 0) + i_jbond_dict[i].append((j, bond_id)) + i_jbond_dict[j].append((i, bond_id)) + return i_jbond_dict + + +def _safe_extract_fingerprints(atoms, i_jbond_dict, radius: int, fingerprint_dict: dict, edge_dict: dict) -> np.ndarray: + if (len(atoms) == 1) or (radius == 0): + return np.asarray([fingerprint_dict.get(atom, 0) for atom in atoms], dtype=np.int64) + + nodes = atoms + i_jedge_dict = i_jbond_dict + fingerprints = [] + for _ in range(radius): + fingerprints = [] + for i, j_edge in i_jedge_dict.items(): + neighbors = [(nodes[j], edge) for j, edge in j_edge] + fingerprint = (nodes[i], tuple(sorted(neighbors))) + fingerprints.append(fingerprint_dict.get(fingerprint, 0)) + nodes = fingerprints + + next_i_jedge_dict = defaultdict(list) + for i, j_edge in i_jedge_dict.items(): + for j, edge in j_edge: + both_side = tuple(sorted((nodes[i], nodes[j]))) + next_edge = edge_dict.get((both_side, edge), 0) + next_i_jedge_dict[i].append((j, next_edge)) + i_jedge_dict = next_i_jedge_dict + + return np.asarray(fingerprints, dtype=np.int64) + + +def _tensorize_entry(fingerprints, adjacency, words, target_log2, device: torch.device): + target_tensor = torch.FloatTensor([target_log2]).to(device).view(1, 1) + return ( + torch.LongTensor(fingerprints).to(device), + torch.FloatTensor(adjacency).to(device), + torch.LongTensor(words).to(device), + target_tensor, + ) + + +def _encode_train_rows(df: pd.DataFrame, preprocess_mod, device: torch.device): + encoded = [] + for row in df.itertuples(index=False): + mol = Chem.AddHs(Chem.MolFromSmiles(str(row.smiles).strip())) + atoms = preprocess_mod.create_atoms(mol) + i_jbond_dict = preprocess_mod.create_ijbonddict(mol) + fingerprints = preprocess_mod.extract_fingerprints(atoms, i_jbond_dict, 2) + adjacency = preprocess_mod.create_adjacency(mol) + words = preprocess_mod.split_sequence(str(row.sequence), 3) + target_log2 = math.log2(float(row.true_value)) + encoded.append(_tensorize_entry(fingerprints, adjacency, words, target_log2, device)) + return encoded + + +def _frozen_dicts(preprocess_mod): + return { + "word_dict": dict(preprocess_mod.word_dict), + "atom_dict": dict(preprocess_mod.atom_dict), + "bond_dict": dict(preprocess_mod.bond_dict), + "fingerprint_dict": dict(preprocess_mod.fingerprint_dict), + "edge_dict": dict(preprocess_mod.edge_dict), + } + + +def _encode_eval_rows(df: pd.DataFrame, frozen_dicts: dict, device: torch.device): + encoded = [] + for row in df.itertuples(index=False): + mol = Chem.MolFromSmiles(str(row.smiles).strip()) + if mol is None or "." in str(row.smiles): + encoded.append(None) + continue + mol = Chem.AddHs(mol) + atoms = _safe_create_atoms(mol, frozen_dicts["atom_dict"]) + i_jbond_dict = _safe_create_ijbonddict(mol, frozen_dicts["bond_dict"]) + fingerprints = _safe_extract_fingerprints( + atoms, + i_jbond_dict, + radius=2, + fingerprint_dict=frozen_dicts["fingerprint_dict"], + edge_dict=frozen_dicts["edge_dict"], + ) + adjacency = Chem.GetAdjacencyMatrix(mol) + words = _safe_split_sequence(str(row.sequence), 3, frozen_dicts["word_dict"]) + target_log2 = math.log2(float(row.true_value)) if pd.notna(row.true_value) and float(row.true_value) > 0 else 0.0 + encoded.append(_tensorize_entry(fingerprints, adjacency, words, target_log2, device)) + return encoded + + +def _metrics_from_log2(y_true_log2, y_pred_log2): + y_true_log10 = np.asarray(y_true_log2, dtype=float) * LOG10_2 + y_pred_log10 = np.asarray(y_pred_log2, dtype=float) * LOG10_2 + diff = y_pred_log10 - y_true_log10 + mae = float(np.mean(np.abs(diff))) if len(diff) else float("nan") + rmse = float(np.sqrt(np.mean(np.square(diff)))) if len(diff) else float("nan") + if len(y_true_log10) <= 1: + r2 = float("nan") + else: + ss_res = float(np.sum(np.square(diff))) + ss_tot = float(np.sum(np.square(y_true_log10 - np.mean(y_true_log10)))) + r2 = float("nan") if ss_tot == 0 else 1.0 - (ss_res / ss_tot) + return {"mae": mae, "rmse": rmse, "r2": r2} + + +def _evaluate_model(model, dataset): + model.eval() + y_true = [] + y_pred = [] + with torch.no_grad(): + for fingerprints, adjacency, words, target in dataset: + pred = model.forward((fingerprints, adjacency, words)) + y_true.append(float(target.detach().cpu().item())) + y_pred.append(float(pred.detach().cpu().item())) + return _metrics_from_log2(y_true, y_pred) + + +def _train_fold_model(args, fold: int, model_mod, train_dataset, val_dataset, n_fingerprint: int, n_word: int, device: torch.device): + random.seed(args.seed + int(fold)) + np.random.seed(args.seed + int(fold)) + torch.manual_seed(args.seed + int(fold)) + if torch.cuda.is_available(): + torch.cuda.manual_seed_all(args.seed + int(fold)) + + model = model_mod.KcatPrediction( + device, + n_fingerprint, + n_word, + args.dim, + args.layer_gnn, + args.window, + args.layer_cnn, + args.layer_output, + ).to(device) + optimizer = torch.optim.Adam(model.parameters(), lr=args.learning_rate, weight_decay=args.weight_decay) + + history = [] + best_state = copy.deepcopy(model.state_dict()) + best_val_rmse = float("inf") + best_epoch = 0 + patience_left = args.patience + + for epoch in range(1, args.epochs + 1): + if epoch % args.decay_interval == 0: + optimizer.param_groups[0]["lr"] *= args.lr_decay + + model.train() + random.shuffle(train_dataset) + loss_total = 0.0 + for fingerprints, adjacency, words, target in train_dataset: + pred = model.forward((fingerprints, adjacency, words)) + loss = F.mse_loss(pred, target) + optimizer.zero_grad() + loss.backward() + optimizer.step() + loss_total += float(loss.detach().cpu().item()) + + train_metrics = _evaluate_model(model, train_dataset) + val_metrics = _evaluate_model(model, val_dataset) + epoch_row = { + "epoch": epoch, + "train_loss": loss_total, + "train_mae": train_metrics["mae"], + "train_rmse": train_metrics["rmse"], + "train_r2": train_metrics["r2"], + "val_mae": val_metrics["mae"], + "val_rmse": val_metrics["rmse"], + "val_r2": val_metrics["r2"], + "learning_rate": optimizer.param_groups[0]["lr"], + } + history.append(epoch_row) + print( + f"Fold {fold} epoch {epoch:03d} | " + f"train_rmse={train_metrics['rmse']:.4f} | val_rmse={val_metrics['rmse']:.4f}" + ) + + improved = val_metrics["rmse"] + args.min_delta < best_val_rmse + if improved: + best_val_rmse = val_metrics["rmse"] + best_epoch = epoch + best_state = copy.deepcopy(model.state_dict()) + patience_left = args.patience + elif args.patience > 0 and epoch >= args.min_epochs: + patience_left -= 1 + if patience_left <= 0: + print(f"Fold {fold}: early stopping at epoch {epoch}") + break + + model.load_state_dict(best_state) + return model, pd.DataFrame(history), {"best_epoch": best_epoch, "best_val_rmse": best_val_rmse} + + +def _predict_rows(model, df: pd.DataFrame, encoded_rows): + rows = [] + model.eval() + with torch.no_grad(): + for row, encoded in zip(df.itertuples(index=False), encoded_rows): + if encoded is None: + pred_value = float("nan") + pred_log10 = float("nan") + else: + fingerprints, adjacency, words, _ = encoded + pred_log2 = float(model.forward((fingerprints, adjacency, words)).detach().cpu().item()) + pred_value = float(math.pow(2.0, pred_log2)) + pred_log10 = float(pred_log2 * LOG10_2) + rows.append( + { + "pair_id": str(row.pair_id), + "parameter": "kcat", + "model_name": "DLKcat", + "sequence": str(row.sequence), + "smiles": str(row.smiles), + "substrate_name": str(getattr(row, "substrate_name", "")), + "pred_value": pred_value, + "pred_log10": pred_log10, + "pred_unit": "s^(-1)", + } + ) + return pd.DataFrame(rows) + + +def main() -> int: + args = parse_args() + + suite_dir = Path(args.suite_dir).resolve() + manifest_path = suite_dir / "suite_manifest.csv" + if not manifest_path.exists(): + raise FileNotFoundError(f"Suite manifest not found: {manifest_path}") + + dlkcat_root = Path(args.dlkcat_root).resolve() + realkcat_root = Path(args.realkcat_root).resolve() + model_root = Path(args.model_dir).resolve() if args.model_dir else (suite_dir / "dlkcat_retrained").resolve() + make_output_dir(model_root) + + preprocess_mod, model_mod = _load_dlkcat_modules(dlkcat_root) + manifest_df = pd.read_csv(manifest_path) + master_df = load_master_metadata(realkcat_root) + device = _resolve_device(args.device) + requested_folds = None if not args.folds else {int(fold) for fold in args.folds} + print(f"DLKcat device: {device}") + + for fold in sorted(manifest_df["fold"].dropna().astype(int).unique()): + if requested_folds is not None and int(fold) not in requested_folds: + continue + fold_sets = manifest_df[manifest_df["fold"].astype(int) == int(fold)].copy() + split_frames = load_fold_splits( + realkcat_root=realkcat_root, + parameter=args.parameter, + embedding=args.embedding, + fold=int(fold), + split_names=("train", "val"), + master_df=master_df, + ) + train_df = _clean_rows(split_frames["train"]) + val_df = _clean_rows(split_frames["val"]) + if train_df.empty or val_df.empty: + raise ValueError(f"DLKcat fold {fold} has an empty train/val split after cleaning.") + + fold_dir = make_output_dir(model_root / f"fold{fold}") + checkpoint_path = fold_dir / "model.pt" + history_path = fold_dir / "training_history.csv" + dicts_path = fold_dir / "encoding_dicts.pkl" + summary_path = fold_dir / "training_summary.json" + + if args.overwrite or not checkpoint_path.exists() or not dicts_path.exists(): + _reset_preprocess_dicts(preprocess_mod) + train_dataset = _encode_train_rows(train_df, preprocess_mod=preprocess_mod, device=device) + frozen_dicts = _frozen_dicts(preprocess_mod) + val_dataset = _encode_eval_rows(val_df, frozen_dicts=frozen_dicts, device=device) + val_dataset = [row for row in val_dataset if row is not None] + if not train_dataset or not val_dataset: + raise ValueError(f"DLKcat fold {fold} lost all train/val rows during encoding.") + + model, history_df, summary = _train_fold_model( + args=args, + fold=int(fold), + model_mod=model_mod, + train_dataset=train_dataset, + val_dataset=val_dataset, + n_fingerprint=max(len(frozen_dicts["fingerprint_dict"]), 1), + n_word=max(len(frozen_dicts["word_dict"]), 1), + device=device, + ) + torch.save(model.state_dict(), checkpoint_path) + history_df.to_csv(history_path, index=False) + with open(dicts_path, "wb") as handle: + pickle.dump(frozen_dicts, handle) + write_json( + summary_path, + { + "fold": int(fold), + "train_rows": int(len(train_df)), + "val_rows": int(len(val_df)), + "best_epoch": int(summary["best_epoch"]), + "best_val_rmse": float(summary["best_val_rmse"]), + "checkpoint_path": str(checkpoint_path.resolve()), + }, + ) + else: + print(f"Skipping DLKcat training for fold {fold}: existing checkpoint found") + with open(dicts_path, "rb") as handle: + frozen_dicts = pickle.load(handle) + model = model_mod.KcatPrediction( + device, + max(len(frozen_dicts["fingerprint_dict"]), 1), + max(len(frozen_dicts["word_dict"]), 1), + args.dim, + args.layer_gnn, + args.window, + args.layer_cnn, + args.layer_output, + ).to(device) + state_dict = torch.load(checkpoint_path, map_location=device) + model.load_state_dict(state_dict) + + for row in fold_sets.itertuples(index=False): + set_dir = Path(row.truth_csv).resolve().parent + pred_dir = make_output_dir(set_dir / "predictions") + standardized_output = pred_dir / "dlkcat_standardized.csv" + raw_output = pred_dir / "dlkcat_retrained_raw.csv" + if standardized_output.exists() and not args.overwrite: + print(f"Skipping DLKcat prediction for {row.set_name}: existing standardized output found") + continue + + truth_df = pd.read_csv(Path(row.truth_csv).resolve()) + eval_df = truth_df.copy() + eval_df["sequence"] = eval_df["sequence"].astype(str) + eval_df["smiles"] = eval_df["smiles"].astype(str) + substrate_series = eval_df["substrate_name"] if "substrate_name" in eval_df.columns else pd.Series("", index=eval_df.index) + eval_df["substrate_name"] = substrate_series.fillna("").astype(str) + eval_df["true_value"] = pd.to_numeric(eval_df["true_value"], errors="coerce") + encoded_rows = _encode_eval_rows(eval_df, frozen_dicts=frozen_dicts, device=device) + pred_df = _predict_rows(model, eval_df, encoded_rows) + pred_df.to_csv(standardized_output, index=False) + pred_df.to_csv(raw_output, index=False) + print(f"Wrote retrained DLKcat predictions for {row.set_name}: {standardized_output}") + + return 0 + + +if __name__ == "__main__": + raise SystemExit(main()) diff --git a/models/CatRange/benchmarks/retrained_comparators/run_dlkcat_suite.py b/models/CatRange/benchmarks/retrained_comparators/run_dlkcat_suite.py new file mode 100644 index 00000000..5a2bc8c0 --- /dev/null +++ b/models/CatRange/benchmarks/retrained_comparators/run_dlkcat_suite.py @@ -0,0 +1,94 @@ +#!/usr/bin/env python3 +"""Run DLKcat predictions for every set in a benchmark suite.""" + +import argparse +import shutil +import subprocess +from pathlib import Path + +import pandas as pd + +from benchmark_constants import DLKCAT_OUTPUT_COLUMN +from benchmark_utils import make_output_dir, safe_log10 + + +def parse_args(): + parser = argparse.ArgumentParser(description="Run DLKcat predictions for a benchmark suite.") + parser.add_argument("--suite-dir", required=True, help="Benchmark suite directory with suite_manifest.csv.") + parser.add_argument("--dlkcat-root", required=True, help="Path to the DLKcat repository root.") + parser.add_argument("--python-executable", required=True, help="Python executable for the DLKcat env.") + parser.add_argument("--overwrite", action="store_true", help="Re-run sets even if standardized outputs already exist.") + return parser.parse_args() + + +def _normalize(input_tsv: Path, output_tsv: Path, output_csv: Path) -> None: + input_df = pd.read_csv(input_tsv, sep="\t") + output_df = pd.read_csv(output_tsv, sep="\t") + + if len(input_df) != len(output_df): + raise ValueError( + f"DLKcat row mismatch: {len(input_df)} input rows vs {len(output_df)} prediction rows." + ) + + pred_value = pd.to_numeric(output_df[DLKCAT_OUTPUT_COLUMN], errors="coerce") + standardized = pd.DataFrame( + { + "pair_id": input_df["pair_id"].astype(str), + "parameter": "kcat", + "model_name": "DLKcat", + "sequence": input_df["Protein Sequence"].astype(str), + "smiles": input_df["Substrate SMILES"].astype(str), + "substrate_name": input_df["Substrate Name"].astype(str), + "pred_value": pred_value, + "pred_log10": safe_log10(pred_value), + "pred_unit": "s^(-1)", + } + ) + standardized.to_csv(output_csv, index=False) + + +def main() -> int: + args = parse_args() + + suite_dir = Path(args.suite_dir).resolve() + manifest_path = suite_dir / "suite_manifest.csv" + if not manifest_path.exists(): + raise FileNotFoundError(f"Suite manifest not found: {manifest_path}") + + dlkcat_root = Path(args.dlkcat_root).resolve() + example_dir = dlkcat_root / "DeeplearningApproach" / "Code" / "example" + prediction_script = example_dir / "prediction_for_input.py" + if not prediction_script.exists(): + raise FileNotFoundError(f"DLKcat prediction script not found: {prediction_script}") + + manifest_df = pd.read_csv(manifest_path) + for row in manifest_df.itertuples(index=False): + input_tsv = Path(row.dlkcat_input_tsv) + set_dir = Path(row.truth_csv).resolve().parent + pred_dir = make_output_dir(set_dir / "predictions") + raw_output = pred_dir / "dlkcat_output.tsv" + standardized_output = pred_dir / "dlkcat_standardized.csv" + + if standardized_output.exists() and not args.overwrite: + print(f"Skipping {row.set_name}: existing DLKcat predictions found") + continue + + subprocess.run( + [args.python_executable, str(prediction_script), str(input_tsv)], + cwd=str(example_dir), + check=True, + ) + + generated_output = example_dir / "output.tsv" + if not generated_output.exists(): + raise FileNotFoundError(f"DLKcat did not create output.tsv in {example_dir}") + + shutil.copy2(generated_output, raw_output) + _normalize(input_tsv=input_tsv, output_tsv=raw_output, output_csv=standardized_output) + print(f"Wrote DLKcat predictions for {row.set_name}: {standardized_output}") + + return 0 + + +if __name__ == "__main__": + raise SystemExit(main()) diff --git a/models/CatRange/benchmarks/retrained_comparators/run_eitlem_suite.py b/models/CatRange/benchmarks/retrained_comparators/run_eitlem_suite.py new file mode 100644 index 00000000..1a2ec4ce --- /dev/null +++ b/models/CatRange/benchmarks/retrained_comparators/run_eitlem_suite.py @@ -0,0 +1,445 @@ +#!/usr/bin/env python3 +"""Train and run the EITLEM-Kinetics core predictor on the CatRange benchmark suite.""" + +import argparse +import copy +import hashlib +import os +import random +import re +import sys +from pathlib import Path + +import numpy as np +import pandas as pd + +from benchmark_utils import make_output_dir +from suite_partition_utils import load_fold_splits, load_master_metadata + + +def parse_args(): + parser = argparse.ArgumentParser( + description="Train EITLEM-Kinetics per CatRange fold and predict the benchmark suite." + ) + parser.add_argument("--suite-dir", required=True, help="Benchmark suite directory with suite_manifest.csv.") + parser.add_argument("--realkcat-root", required=True, help="Path to the CatRange repository root.") + parser.add_argument("--eitlem-root", required=True, help="Path to the EITLEM-Kinetics repository root.") + parser.add_argument("--parameter", default="kcat", choices=["kcat", "km"], help="Target parameter.") + parser.add_argument("--embedding", default="esmc", choices=["esmc"], help="CatRange fold family.") + parser.add_argument("--cache-dir", help="Feature cache directory. Default: /eitlem_cache") + parser.add_argument("--model-dir", help="Fold checkpoint directory. Default: /eitlem_models") + parser.add_argument("--device", choices=["auto", "cuda", "cpu"], default="auto", help="ESM/model device.") + parser.add_argument("--epochs", type=int, default=30, help="Maximum training epochs per fold.") + parser.add_argument("--min-epochs", type=int, default=5, help="Minimum epochs before early stopping can trigger.") + parser.add_argument("--patience", type=int, default=5, help="Early stopping patience in epochs. Set <=0 to disable.") + parser.add_argument("--min-delta", type=float, default=1e-4, help="Minimum validation RMSE improvement to reset patience.") + parser.add_argument("--batch-size", type=int, default=128, help="Training and inference batch size.") + parser.add_argument("--seq-batch-size", type=int, default=1, help="ESM1v embedding batch size.") + parser.add_argument("--num-workers", type=int, default=4, help="DataLoader workers.") + parser.add_argument("--learning-rate", type=float, default=1e-3, help="AdamW learning rate.") + parser.add_argument("--weight-decay", type=float, default=0.0, help="AdamW weight decay.") + parser.add_argument( + "--fold", + dest="folds", + action="append", + type=int, + help="Optional fold number to process. Repeatable. Default: process every fold in the suite.", + ) + parser.add_argument("--overwrite", action="store_true", help="Retrain models and overwrite predictions.") + parser.add_argument("--seed", type=int, default=42, help="Random seed.") + return parser.parse_args() + + +def _set_seed(seed: int) -> None: + random.seed(seed) + np.random.seed(seed) + + +def _resolve_device(choice: str, torch_module): + if choice == "cpu": + return torch_module.device("cpu") + if choice == "cuda": + if not torch_module.cuda.is_available(): + raise RuntimeError("EITLEM requested --device cuda, but CUDA is not available.") + return torch_module.device("cuda") + return torch_module.device("cuda" if torch_module.cuda.is_available() else "cpu") + + +def _canonical_sequence(sequence: str) -> str: + sequence = re.sub(r"\s+", "", str(sequence).strip()) + return re.sub(r"[UZOB]", "X", sequence) + + +def _sha1_token(value: str) -> str: + return hashlib.sha1(value.encode("utf-8")).hexdigest() + + +def _sequence_key(sequence: str) -> str: + return _sha1_token(_canonical_sequence(sequence)) + + +def _smiles_key(smiles: str) -> str: + return _sha1_token(str(smiles).strip()) + + +def _valid_rows(df: pd.DataFrame, Chem) -> pd.DataFrame: + cleaned = df.copy() + cleaned["sequence"] = cleaned["sequence"].astype(str).str.strip() + cleaned["smiles"] = cleaned["smiles"].astype(str).str.strip() + cleaned["true_value"] = pd.to_numeric(cleaned["true_value"], errors="coerce") + cleaned = cleaned.dropna(subset=["true_value"]) + cleaned = cleaned[cleaned["sequence"] != ""] + cleaned = cleaned[cleaned["smiles"] != ""] + cleaned = cleaned[cleaned["true_value"].to_numpy(dtype=float) > 0.0] + valid_mask = cleaned["smiles"].apply(lambda value: Chem.MolFromSmiles(str(value).strip()) is not None) + return cleaned.loc[valid_mask].reset_index(drop=True) + + +def _load_eitlem_modules(eitlem_root: Path): + code_root = eitlem_root / "Code" + if str(code_root) not in sys.path: + sys.path.insert(0, str(code_root)) + from dataset import EitlemDataLoader, EitlemDataSet # pylint: disable=import-error + from eitlem_utils import Tester, Trainer # pylint: disable=import-error + from KCM import EitlemKcatPredictor # pylint: disable=import-error + from KMP import EitlemKmPredictor # pylint: disable=import-error + + return EitlemDataLoader, EitlemDataSet, Tester, Trainer, EitlemKcatPredictor, EitlemKmPredictor + + +def _cache_sequence_embeddings( + sequences, + seq_cache_dir: Path, + torch_module, + esm_module, + device, + batch_size: int, +) -> None: + seq_cache_dir.mkdir(parents=True, exist_ok=True) + pending = [] + for sequence in sequences: + sequence = _canonical_sequence(sequence) + cache_path = seq_cache_dir / f"{_sequence_key(sequence)}.pt" + if not cache_path.exists(): + pending.append(sequence) + if not pending: + return + + model, alphabet = esm_module.pretrained.esm1v_t33_650M_UR90S_1() + batch_converter = alphabet.get_batch_converter() + model = model.to(device) + model.eval() + + for start in range(0, len(pending), batch_size): + chunk = pending[start:start + batch_size] + batch = [(f"seq_{idx}", seq) for idx, seq in enumerate(chunk)] + _, _, batch_tokens = batch_converter(batch) + batch_tokens = batch_tokens.to(device) + batch_lens = (batch_tokens != alphabet.padding_idx).sum(1) + with torch_module.no_grad(): + results = model(batch_tokens, repr_layers=[33], return_contacts=False) + token_representations = results["representations"][33].detach().cpu() + + for sequence, tokens_len, representation in zip(chunk, batch_lens.tolist(), token_representations): + seq_tensor = representation[1:tokens_len - 1].clone() + torch_module.save(seq_tensor, seq_cache_dir / f"{_sequence_key(sequence)}.pt") + + +def _build_pair_info(df: pd.DataFrame): + pair_info = [] + smiles_lookup = {} + for row in df.itertuples(index=False): + seq_key = _sequence_key(row.sequence) + smi_key = _smiles_key(row.smiles) + smiles_lookup[smi_key] = str(row.smiles).strip() + pair_info.append([seq_key, smi_key, float(row.true_value), [str(row.pair_id)]]) + return pair_info, smiles_lookup + + +def _build_model(parameter: str, device, KcatModel, KmModel): + if parameter == "kcat": + model = KcatModel(167, 512, 1280, 10, 0.5, 10) + else: + model = KmModel(167, 512, 1280, 10, 0.5, 10) + return model.to(device) + + +def _predict_dataset(model, loader, torch_module, device) -> np.ndarray: + model.eval() + preds = [] + with torch_module.no_grad(): + for data in loader: + batch_preds = model(data.to(device)) + preds.extend(np.asarray(batch_preds.detach().cpu()).reshape(-1).tolist()) + return np.asarray(preds, dtype=float) + + +def main() -> int: + args = parse_args() + _set_seed(args.seed) + + suite_dir = Path(args.suite_dir).resolve() + manifest_path = suite_dir / "suite_manifest.csv" + if not manifest_path.exists(): + raise FileNotFoundError(f"Suite manifest not found: {manifest_path}") + + realkcat_root = Path(args.realkcat_root).resolve() + eitlem_root = Path(args.eitlem_root).resolve() + cache_root = Path(args.cache_dir).resolve() if args.cache_dir else (suite_dir / "eitlem_cache").resolve() + model_dir = Path(args.model_dir).resolve() if args.model_dir else (suite_dir / "eitlem_models").resolve() + seq_cache_dir = make_output_dir(cache_root / "sequence_embeddings") + make_output_dir(model_dir) + + try: + import torch + import esm + from rdkit import Chem + except ImportError as exc: + raise ImportError( + "EITLEM benchmarking requires torch, fair-esm, and rdkit in the current Python environment." + ) from exc + + ( + EitlemDataLoader, + EitlemDataSet, + Tester, + Trainer, + EitlemKcatPredictor, + EitlemKmPredictor, + ) = _load_eitlem_modules(eitlem_root) + + torch.manual_seed(args.seed) + if torch.cuda.is_available(): + torch.cuda.manual_seed_all(args.seed) + device = _resolve_device(args.device, torch) + print(f"EITLEM device: {device}") + + manifest_df = pd.read_csv(manifest_path) + master_df = load_master_metadata(realkcat_root) + requested_folds = None if not args.folds else {int(fold) for fold in args.folds} + + for fold in sorted(manifest_df["fold"].dropna().astype(int).unique()): + if requested_folds is not None and int(fold) not in requested_folds: + continue + fold_sets = manifest_df[manifest_df["fold"].astype(int) == int(fold)].copy() + fold_splits = load_fold_splits( + realkcat_root=realkcat_root, + parameter=args.parameter, + embedding=args.embedding, + fold=int(fold), + split_names=("train", "val"), + master_df=master_df, + ) + train_df = _valid_rows(fold_splits["train"], Chem) + val_df = _valid_rows(fold_splits["val"], Chem) + if train_df.empty or val_df.empty: + raise ValueError(f"EITLEM training or validation data is empty for fold {fold}.") + + fold_truth_tables = [pd.read_csv(Path(path).resolve()) for path in fold_sets["truth_csv"]] + prediction_df = pd.concat(fold_truth_tables, ignore_index=True) + prediction_df = prediction_df.drop_duplicates(subset=["pair_id"]).reset_index(drop=True) + prediction_df = _valid_rows(prediction_df, Chem) + + all_sequences = pd.concat( + [ + train_df["sequence"].astype(str), + val_df["sequence"].astype(str), + prediction_df["sequence"].astype(str), + ], + ignore_index=True, + ).drop_duplicates() + _cache_sequence_embeddings( + all_sequences.tolist(), + seq_cache_dir=seq_cache_dir, + torch_module=torch, + esm_module=esm, + device=device, + batch_size=args.seq_batch_size, + ) + + train_pair_info, train_smiles = _build_pair_info(train_df) + val_pair_info, val_smiles = _build_pair_info(val_df) + smiles_lookup = {} + smiles_lookup.update(train_smiles) + smiles_lookup.update(val_smiles) + if not prediction_df.empty: + _, pred_smiles = _build_pair_info(prediction_df) + smiles_lookup.update(pred_smiles) + + model_path = model_dir / f"fold{fold}_{args.parameter}_eitlem_core.pt" + if model_path.exists() and not args.overwrite: + model = _build_model(args.parameter, device, EitlemKcatPredictor, EitlemKmPredictor) + model.load_state_dict(torch.load(model_path, map_location=device)) + print(f"Loaded cached EITLEM fold model: {model_path}") + else: + train_set = EitlemDataSet( + train_pair_info, + str(seq_cache_dir), + smiles_lookup, + 1024, + 4, + True, + "MACCSKeys", + ) + val_set = EitlemDataSet( + val_pair_info, + str(seq_cache_dir), + smiles_lookup, + 1024, + 4, + True, + "MACCSKeys", + ) + train_loader = EitlemDataLoader( + data=train_set, + batch_size=args.batch_size, + shuffle=True, + drop_last=False, + num_workers=args.num_workers, + persistent_workers=args.num_workers > 0, + pin_memory=device.type == "cuda", + ) + val_loader = EitlemDataLoader( + data=val_set, + batch_size=args.batch_size, + shuffle=False, + drop_last=False, + num_workers=args.num_workers, + persistent_workers=args.num_workers > 0, + pin_memory=device.type == "cuda", + ) + + model = _build_model(args.parameter, device, EitlemKcatPredictor, EitlemKmPredictor) + optimizer = torch.optim.AdamW( + model.parameters(), + lr=args.learning_rate, + weight_decay=args.weight_decay, + ) + scheduler = torch.optim.lr_scheduler.MultiStepLR( + optimizer, + milestones=[max(1, args.epochs // 2), max(1, int(args.epochs * 0.8))], + gamma=0.9, + ) + loss_fn = torch.nn.MSELoss() + trainer = Trainer(device, loss_fn, log10=True) + tester = Tester(device, loss_fn, log10=True) + best_rmse = None + best_state = None + best_epoch = None + stale_epochs = 0 + + for epoch in range(1, args.epochs + 1): + train_mae, train_rmse, train_r2, train_loss = trainer.run( + model, + train_loader, + optimizer, + len(train_pair_info), + f"fold{fold} epoch {epoch} train", + ) + val_mae, val_rmse, val_r2, val_loss = tester.test( + model, + val_loader, + len(val_pair_info), + f"fold{fold} epoch {epoch} val", + ) + scheduler.step() + print( + f"fold {fold} epoch {epoch}/{args.epochs}: " + f"train_rmse={train_rmse:.4f} val_rmse={val_rmse:.4f} " + f"train_mae={train_mae:.4f} val_mae={val_mae:.4f} " + f"train_r2={train_r2:.4f} val_r2={val_r2:.4f} " + f"train_loss={train_loss:.4f} val_loss={val_loss:.4f}" + ) + if best_rmse is None or val_rmse < (best_rmse - args.min_delta): + best_rmse = val_rmse + best_epoch = epoch + best_state = copy.deepcopy(model.state_dict()) + stale_epochs = 0 + elif args.patience > 0 and epoch >= args.min_epochs: + stale_epochs += 1 + if stale_epochs >= args.patience: + print( + f"fold {fold}: early stopping at epoch {epoch} " + f"(best_epoch={best_epoch}, best_val_rmse={best_rmse:.4f})" + ) + break + + if best_state is None: + raise RuntimeError(f"EITLEM training failed to produce a checkpoint for fold {fold}.") + torch.save(best_state, model_path) + model.load_state_dict(best_state) + print( + f"Trained EITLEM fold model: {model_path} " + f"(best_epoch={best_epoch}, best_val_rmse={best_rmse:.4f})" + ) + + for row in fold_sets.itertuples(index=False): + set_dir = Path(row.truth_csv).resolve().parent + pred_dir = make_output_dir(set_dir / "predictions") + outpath = pred_dir / "eitlem_standardized.csv" + if outpath.exists() and not args.overwrite: + print(f"Skipping {row.set_name}: existing EITLEM predictions found") + continue + + truth_df = pd.read_csv(Path(row.truth_csv).resolve()) + valid_df = _valid_rows(truth_df, Chem) + if valid_df.empty: + pd.DataFrame( + columns=[ + "pair_id", + "parameter", + "model_name", + "sequence", + "smiles", + "substrate_name", + "pred_value", + "pred_log10", + "pred_unit", + ] + ).to_csv(outpath, index=False) + print(f"Skipping {row.set_name}: no EITLEM-compatible rows") + continue + + pair_info, pred_smiles_lookup = _build_pair_info(valid_df) + smiles_lookup.update(pred_smiles_lookup) + pred_set = EitlemDataSet( + pair_info, + str(seq_cache_dir), + smiles_lookup, + 1024, + 4, + True, + "MACCSKeys", + ) + pred_loader = EitlemDataLoader( + data=pred_set, + batch_size=args.batch_size, + shuffle=False, + drop_last=False, + num_workers=args.num_workers, + persistent_workers=args.num_workers > 0, + pin_memory=device.type == "cuda", + ) + pred_log10 = _predict_dataset(model, pred_loader, torch, device) + pred_value = np.power(10.0, pred_log10) + standardized = pd.DataFrame( + { + "pair_id": valid_df["pair_id"].astype(str), + "parameter": args.parameter, + "model_name": "EITLEM-Kinetics", + "sequence": valid_df["sequence"].astype(str), + "smiles": valid_df["smiles"].astype(str), + "substrate_name": valid_df["substrate_name"].fillna("").astype(str), + "pred_value": pred_value, + "pred_log10": pred_log10, + "pred_unit": valid_df.get("true_unit", pd.Series([""] * len(valid_df))).astype(str), + } + ) + standardized.to_csv(outpath, index=False) + print(f"Wrote EITLEM predictions for {row.set_name}: {outpath}") + + return 0 + + +if __name__ == "__main__": + raise SystemExit(main()) diff --git a/models/CatRange/benchmarks/retrained_comparators/run_holdout_inference.py b/models/CatRange/benchmarks/retrained_comparators/run_holdout_inference.py new file mode 100644 index 00000000..fc88d731 --- /dev/null +++ b/models/CatRange/benchmarks/retrained_comparators/run_holdout_inference.py @@ -0,0 +1,485 @@ +#!/usr/bin/env python3 +""" +Run the retrained fold-5 models (DLKcat, CatPred, UniKP, EITLEM) on the +negative-holdout examples and write fresh prediction CSVs. + +Usage (from CatPred_DLKcat_Benchmark directory): + python run_holdout_inference.py --model dlkcat --holdout-csv --out-csv + python run_holdout_inference.py --model eitlem --holdout-csv --out-csv + python run_holdout_inference.py --model unikp --holdout-csv --out-csv + +CatPred is called as a subprocess through its own environment (see the +orchestration script run_holdout_all.sh or the notebook cell). + +Input CSV columns expected: pair_id, sequence, smiles, substrate_name +Output CSV columns: pair_id, model_name, pred_value, pred_log10, pred_unit +""" + +import argparse +import hashlib +import importlib.util +import math +import os +import pickle +import random +import re +import sys +from collections import defaultdict +from pathlib import Path + +import numpy as np +import pandas as pd + +WORKSPACE_ROOT = Path(__file__).resolve().parent +SUITE_DIR = Path( + "/work/ssbio/aosinuga2/Python_work/EnzymeKinetics_Manuscript_Benchmark" + "/runs/manuscript_kcat_suite_retrained_same_split" +).resolve() +DLKCAT_RETRAINED = SUITE_DIR / "dlkcat_retrained" / "fold5" +EITLEM_MODELS = SUITE_DIR / "eitlem_models" +EITLEM_CACHE = SUITE_DIR / "eitlem_cache" +UNIKP_MODELS = SUITE_DIR / "unikp_models" +UNIKP_CACHE = SUITE_DIR / "unikp_cache" +CATPRED_CHECKPOINT = ( + SUITE_DIR / "catpred_retrained" / "fold5" / "checkpoints" / "fold_0" / "model_0" / "model.pt" +) + +LOG10_2 = math.log10(2.0) + + +# --------------------------------------------------------------------------- +# Shared helpers +# --------------------------------------------------------------------------- + +def _sha1(value: str) -> str: + return hashlib.sha1(value.encode("utf-8")).hexdigest() + + +def _canonical_seq(seq: str) -> str: + seq = re.sub(r"\s+", "", str(seq).strip()) + return re.sub(r"[UZOB]", "X", seq) + + +def _seq_key(seq: str) -> str: + return _sha1(_canonical_seq(seq)) + + +def _smi_key(smi: str) -> str: + return _sha1(str(smi).strip()) + + +# --------------------------------------------------------------------------- +# DLKcat +# --------------------------------------------------------------------------- + +def _load_module(name, path): + spec = importlib.util.spec_from_file_location(name, path) + mod = importlib.util.module_from_spec(spec) + spec.loader.exec_module(mod) + return mod + + +def _run_dlkcat(holdout_df: pd.DataFrame, parameter: str, dlkcat_root: Path) -> pd.DataFrame: + preprocess_mod = _load_module( + "dlkcat_preprocess_all", + dlkcat_root / "DeeplearningApproach" / "Code" / "model" / "preprocess_all.py", + ) + model_mod = _load_module( + "dlkcat_example_model", + dlkcat_root / "DeeplearningApproach" / "Code" / "example" / "model.py", + ) + + import torch + device = torch.device("cuda" if torch.cuda.is_available() else "cpu") + from rdkit import Chem # noqa + + dicts_path = DLKCAT_RETRAINED / "encoding_dicts.pkl" + checkpoint_path = DLKCAT_RETRAINED / "model.pt" + if not dicts_path.exists() or not checkpoint_path.exists(): + raise FileNotFoundError( + f"DLKcat retrained fold-5 artifacts not found in {DLKCAT_RETRAINED}" + ) + + with open(dicts_path, "rb") as fh: + frozen_dicts = pickle.load(fh) + + def _reset_preprocess(): + preprocess_mod.word_dict = defaultdict(lambda: len(preprocess_mod.word_dict)) + preprocess_mod.atom_dict = defaultdict(lambda: len(preprocess_mod.atom_dict)) + preprocess_mod.bond_dict = defaultdict(lambda: len(preprocess_mod.bond_dict)) + preprocess_mod.fingerprint_dict = defaultdict(lambda: len(preprocess_mod.fingerprint_dict)) + preprocess_mod.edge_dict = defaultdict(lambda: len(preprocess_mod.edge_dict)) + + # Restore frozen dicts into preprocess module state so encoding works + for attr, val in frozen_dicts.items(): + setattr(preprocess_mod, attr, val) + + model = model_mod.KcatPrediction( + device, + max(len(frozen_dicts["fingerprint_dict"]), 1), + max(len(frozen_dicts["word_dict"]), 1), + 20, 3, 11, 3, 3, + ).to(device) + state_dict = torch.load(checkpoint_path, map_location=device) + model.load_state_dict(state_dict) + model.eval() + + def _safe_split_sequence(sequence: str, ngram: int, word_dict: dict) -> np.ndarray: + sequence = "-" + str(sequence).strip() + "=" + return np.asarray( + [word_dict.get(sequence[i:i + ngram], 0) for i in range(len(sequence) - ngram + 1)], + dtype=np.int64, + ) + + def _safe_create_atoms(mol, atom_dict: dict) -> np.ndarray: + atoms = [a.GetSymbol() for a in mol.GetAtoms()] + for aromatic_atom in mol.GetAromaticAtoms(): + atoms[aromatic_atom.GetIdx()] = (atoms[aromatic_atom.GetIdx()], "aromatic") + return np.asarray([atom_dict.get(atom, 0) for atom in atoms], dtype=np.int64) + + def _safe_create_ijbonddict(mol, bond_dict: dict): + i_jbond_dict = defaultdict(list) + for bond in mol.GetBonds(): + i, j = bond.GetBeginAtomIdx(), bond.GetEndAtomIdx() + bond_id = bond_dict.get(str(bond.GetBondType()), 0) + i_jbond_dict[i].append((j, bond_id)) + i_jbond_dict[j].append((i, bond_id)) + return i_jbond_dict + + def _safe_extract_fingerprints(atoms, i_jbond_dict, radius: int, fingerprint_dict: dict, edge_dict: dict) -> np.ndarray: + if (len(atoms) == 1) or (radius == 0): + return np.asarray([fingerprint_dict.get(atom, 0) for atom in atoms], dtype=np.int64) + + nodes = atoms + i_jedge_dict = i_jbond_dict + fingerprints = [] + for _ in range(radius): + fingerprints = [] + for i, j_edge in i_jedge_dict.items(): + neighbors = [(nodes[j], edge) for j, edge in j_edge] + fingerprint = (nodes[i], tuple(sorted(neighbors))) + fingerprints.append(fingerprint_dict.get(fingerprint, 0)) + nodes = fingerprints + + next_i_jedge_dict = defaultdict(list) + for i, j_edge in i_jedge_dict.items(): + for j, edge in j_edge: + both_side = tuple(sorted((nodes[i], nodes[j]))) + next_edge = edge_dict.get((both_side, edge), 0) + next_i_jedge_dict[i].append((j, next_edge)) + i_jedge_dict = next_i_jedge_dict + + return np.asarray(fingerprints, dtype=np.int64) + + def _encode_row(sequence, smiles): + try: + mol = Chem.MolFromSmiles(str(smiles).strip()) + if mol is None or "." in str(smiles): + return None + mol = Chem.AddHs(mol) + words = _safe_split_sequence(sequence, 3, frozen_dicts["word_dict"]) + atoms = _safe_create_atoms(mol, frozen_dicts["atom_dict"]) + i_jbond_dict = _safe_create_ijbonddict(mol, frozen_dicts["bond_dict"]) + fingerprints = _safe_extract_fingerprints( + atoms, + i_jbond_dict, + radius=2, + fingerprint_dict=frozen_dicts["fingerprint_dict"], + edge_dict=frozen_dicts["edge_dict"], + ) + adjacency = Chem.GetAdjacencyMatrix(mol) + words_t = torch.LongTensor(words).to(device) + fps_t = torch.LongTensor(fingerprints).to(device) + adj_t = torch.FloatTensor(adjacency).to(device) + return fps_t, adj_t, words_t + except Exception as exc: + print(f"DLKcat encoding failed for SMILES={smiles!r}: {type(exc).__name__}: {exc}", file=sys.stderr) + return None + + rows = [] + for _, row in holdout_df.iterrows(): + enc = _encode_row(str(row["sequence"]), str(row["smiles"])) + if enc is None: + pred_value, pred_log10 = float("nan"), float("nan") + else: + fps, adj, words = enc + with torch.no_grad(): + pred_log2 = float(model.forward((fps, adj, words)).detach().cpu().item()) + pred_value = math.pow(2.0, pred_log2) + pred_log10 = pred_log2 * LOG10_2 + rows.append({ + "pair_id": str(row["pair_id"]), + "model_name": "DLKcat", + "pred_value": pred_value, + "pred_log10": pred_log10, + "pred_unit": "s^(-1)", + }) + return pd.DataFrame(rows) + + +# --------------------------------------------------------------------------- +# EITLEM +# --------------------------------------------------------------------------- + +def _run_eitlem(holdout_df: pd.DataFrame, parameter: str, eitlem_root: Path) -> pd.DataFrame: + import torch + import esm as esm_mod + from rdkit import Chem # noqa + + code_root = eitlem_root / "Code" + if str(code_root) not in sys.path: + sys.path.insert(0, str(code_root)) + from dataset import EitlemDataLoader, EitlemDataSet # type: ignore + from KCM import EitlemKcatPredictor # type: ignore + + device = torch.device("cuda" if torch.cuda.is_available() else "cpu") + seq_cache_dir = EITLEM_CACHE / "sequence_embeddings" + seq_cache_dir.mkdir(parents=True, exist_ok=True) + + # Cache any new sequences + sequences = holdout_df["sequence"].astype(str).unique().tolist() + pending = [s for s in sequences if not (seq_cache_dir / f"{_seq_key(_canonical_seq(s))}.pt").exists()] + if pending: + esmv_model, alphabet = esm_mod.pretrained.esm1v_t33_650M_UR90S_1() + batch_converter = alphabet.get_batch_converter() + esmv_model = esmv_model.to(device) + esmv_model.eval() + for seq in pending: + can_seq = _canonical_seq(seq) + batch = [("seq", can_seq)] + _, _, batch_tokens = batch_converter(batch) + batch_tokens = batch_tokens.to(device) + lens = (batch_tokens != alphabet.padding_idx).sum(1) + with torch.no_grad(): + results = esmv_model(batch_tokens, repr_layers=[33], return_contacts=False) + rep = results["representations"][33].detach().cpu()[0][1:lens[0] - 1] + torch.save(rep, seq_cache_dir / f"{_seq_key(can_seq)}.pt") + del esmv_model + if torch.cuda.is_available(): + torch.cuda.empty_cache() + + # Load retrained fold5 model + model_path = EITLEM_MODELS / f"fold5_{parameter}_eitlem_core.pt" + if not model_path.exists(): + raise FileNotFoundError(f"EITLEM fold-5 model not found: {model_path}") + model = EitlemKcatPredictor(167, 512, 1280, 10, 0.5, 10).to(device) + model.load_state_dict(torch.load(model_path, map_location=device)) + model.eval() + + pair_info = [] + smiles_lookup = {} + for _, row in holdout_df.iterrows(): + seq_k = _seq_key(_canonical_seq(str(row["sequence"]))) + smi_k = _smi_key(str(row["smiles"])) + smiles_lookup[smi_k] = str(row["smiles"]).strip() + pair_info.append([seq_k, smi_k, 1.0, [str(row["pair_id"])]]) + + pred_set = EitlemDataSet(pair_info, str(seq_cache_dir), smiles_lookup, 1024, 4, True, "MACCSKeys") + pred_loader = EitlemDataLoader( + data=pred_set, batch_size=64, shuffle=False, drop_last=False, + num_workers=0, persistent_workers=False, + ) + preds_log10 = [] + with torch.no_grad(): + for data in pred_loader: + batch_preds = model(data.to(device)) + preds_log10.extend(np.asarray(batch_preds.detach().cpu()).reshape(-1).tolist()) + + rows = [] + for (_, _, _, pid_list), pred_log10 in zip(pair_info, preds_log10): + rows.append({ + "pair_id": pid_list[0], + "model_name": "EITLEM-Kinetics", + "pred_value": float(10.0 ** pred_log10), + "pred_log10": float(pred_log10), + "pred_unit": "s^(-1)", + }) + return pd.DataFrame(rows) + + +# --------------------------------------------------------------------------- +# UniKP +# --------------------------------------------------------------------------- + +def _run_unikp(holdout_df: pd.DataFrame, parameter: str, unikp_root: Path) -> pd.DataFrame: + import torch + from sklearn.ensemble import ExtraTreesRegressor # noqa + from transformers import T5EncoderModel, T5Tokenizer + try: + from transformers.utils import import_utils as hf_import_utils + from transformers import modeling_utils as hf_modeling_utils + hf_import_utils.check_torch_load_is_safe = lambda: None + hf_modeling_utils.check_torch_load_is_safe = lambda: None + except Exception: + pass + + if str(unikp_root) not in sys.path: + sys.path.insert(0, str(unikp_root)) + try: + from build_vocab import WordVocab # type: ignore + from pretrain_trfm import TrfmSeq2seq # type: ignore + from utils import split as split_smiles # type: ignore + except ImportError: + import importlib + vocab_mod = importlib.import_module("build_vocab") + WordVocab = vocab_mod.WordVocab + trfm_mod = importlib.import_module("pretrain_trfm") + TrfmSeq2seq = trfm_mod.TrfmSeq2seq + utils_mod = importlib.import_module("utils") + split_smiles = utils_mod.split + + seq_cache_dir = UNIKP_CACHE / "sequence" + smi_cache_dir = UNIKP_CACHE / "smiles" + seq_cache_dir.mkdir(parents=True, exist_ok=True) + smi_cache_dir.mkdir(parents=True, exist_ok=True) + + device = torch.device("cuda" if torch.cuda.is_available() else "cpu") + + def _prepare_seq(sequence): + seq = re.sub(r"\s+", "", str(sequence).strip()) + return " ".join(seq) + + def _prot_t5_embed(sequences): + tokenizer = T5Tokenizer.from_pretrained("Rostlab/prot_t5_xl_uniref50", do_lower_case=False) + seq_model = T5EncoderModel.from_pretrained("Rostlab/prot_t5_xl_uniref50").to(device) + seq_model.eval() + embs = {} + for seq in sequences: + cache_path = seq_cache_dir / f"{_sha1(seq)}.pt" + if cache_path.exists(): + embs[seq] = torch.load(cache_path, map_location="cpu").numpy() + continue + inp = tokenizer([_prepare_seq(seq)], return_tensors="pt", padding=True) + inp = {k: v.to(device) for k, v in inp.items()} + with torch.no_grad(): + out = seq_model(**inp) + rep = out.last_hidden_state[0].mean(dim=0).detach().cpu() + torch.save(rep, cache_path) + embs[seq] = rep.numpy() + del seq_model + if torch.cuda.is_available(): + torch.cuda.empty_cache() + return embs + + # SMILES embeddings using UniKP's own TrfmSeq2seq + vocab_path = unikp_root / "vocab.pkl" + trfm_path = unikp_root / "trfm_12_23000.pkl" + if not vocab_path.exists() or not trfm_path.exists(): + raise FileNotFoundError(f"UniKP vocab/trfm files not found in {unikp_root}") + + # UniKP's distributed vocab.pkl was pickled from a script context, so the + # pickle may look for these classes on __main__ instead of build_vocab. + import __main__ as main_mod + build_vocab_mod = sys.modules.get(WordVocab.__module__) + for cls_name in ("TorchVocab", "Vocab", "WordVocab"): + if build_vocab_mod is not None and hasattr(build_vocab_mod, cls_name): + setattr(main_mod, cls_name, getattr(build_vocab_mod, cls_name)) + vocab = WordVocab.load_vocab(str(vocab_path)) + + def _smiles_embed(smiles_list): + embs = {} + # Load transformer + trfm = TrfmSeq2seq(len(vocab), 256, len(vocab), 4) + trfm.load_state_dict(torch.load(trfm_path, map_location="cpu")) + trfm.eval() + for smi in smiles_list: + cache_path = smi_cache_dir / f"{_sha1(smi)}.pt" + if cache_path.exists(): + embs[smi] = torch.load(cache_path, map_location="cpu").numpy() + continue + tokens = split_smiles(smi).split() + if len(tokens) > 218: + tokens = tokens[:109] + tokens[-109:] + ids = [vocab.sos_index] + ids.extend(vocab.stoi.get(t, vocab.unk_index) for t in tokens) + ids.append(vocab.eos_index) + ids.extend([vocab.pad_index] * (220 - len(ids))) + ids_t = torch.LongTensor([ids[:220]]) + with torch.no_grad(): + out = trfm.encode(torch.t(ids_t)) + rep = np.asarray(out).squeeze() + torch.save(torch.from_numpy(rep), cache_path) + embs[smi] = rep + return embs + + sequences = holdout_df["sequence"].astype(str).unique().tolist() + smiles_list = holdout_df["smiles"].astype(str).unique().tolist() + + seq_embs = _prot_t5_embed(sequences) + smi_embs = _smiles_embed(smiles_list) + + # Build feature matrix + X = [] + for _, row in holdout_df.iterrows(): + se = seq_embs[str(row["sequence"])] + sm = smi_embs[str(row["smiles"])] + X.append(np.concatenate([se, sm])) + X = np.array(X) + + # Load retrained model + model_path = UNIKP_MODELS / f"fold5_{parameter}_unikp.pkl" + if not model_path.exists(): + raise FileNotFoundError(f"UniKP fold-5 model not found: {model_path}") + with open(model_path, "rb") as fh: + model = pickle.load(fh) + + pred_log10 = model.predict(X) + + rows = [] + for (_, row), plog in zip(holdout_df.iterrows(), pred_log10): + rows.append({ + "pair_id": str(row["pair_id"]), + "model_name": "UniKP", + "pred_value": float(10.0 ** float(plog)), + "pred_log10": float(plog), + "pred_unit": "s^(-1)", + }) + return pd.DataFrame(rows) + + +# --------------------------------------------------------------------------- +# CLI +# --------------------------------------------------------------------------- + +def parse_args(): + parser = argparse.ArgumentParser(description="Run retrained fold-5 model on holdout inputs.") + parser.add_argument("--model", required=True, choices=["dlkcat", "eitlem", "unikp"], + help="Which retrained model to run.") + parser.add_argument("--holdout-csv", required=True, + help="Input CSV with pair_id, sequence, smiles, substrate_name.") + parser.add_argument("--out-csv", required=True, help="Output predictions CSV.") + parser.add_argument("--parameter", default="kcat", choices=["kcat", "km"], + help="Target kinetic parameter.") + parser.add_argument("--dlkcat-root", + default="/work/ssbio/aosinuga2/Python_work/DLKcat", + help="DLKcat repository root.") + parser.add_argument("--eitlem-root", + default="/work/ssbio/aosinuga2/Python_work/EITLEM-Kinetics", + help="EITLEM-Kinetics repository root.") + parser.add_argument("--unikp-root", + default="/work/ssbio/aosinuga2/Python_work/CatPred/external/UniKP", + help="UniKP repository root.") + return parser.parse_args() + + +def main(): + args = parse_args() + holdout_df = pd.read_csv(args.holdout_csv) + print(f"Running {args.model} on {len(holdout_df)} inputs โ€ฆ") + + if args.model == "dlkcat": + pred_df = _run_dlkcat(holdout_df, args.parameter, Path(args.dlkcat_root)) + elif args.model == "eitlem": + pred_df = _run_eitlem(holdout_df, args.parameter, Path(args.eitlem_root)) + elif args.model == "unikp": + pred_df = _run_unikp(holdout_df, args.parameter, Path(args.unikp_root)) + else: + raise ValueError(f"Unknown model: {args.model}") + + Path(args.out_csv).parent.mkdir(parents=True, exist_ok=True) + pred_df.to_csv(args.out_csv, index=False) + print(f"Wrote {len(pred_df)} predictions โ†’ {args.out_csv}") + + +if __name__ == "__main__": + main() diff --git a/models/CatRange/benchmarks/retrained_comparators/run_unikp_suite.py b/models/CatRange/benchmarks/retrained_comparators/run_unikp_suite.py new file mode 100644 index 00000000..6bd1f13e --- /dev/null +++ b/models/CatRange/benchmarks/retrained_comparators/run_unikp_suite.py @@ -0,0 +1,420 @@ +#!/usr/bin/env python3 +"""Train and run UniKP on the CatRange benchmark suite.""" + +import argparse +import hashlib +import os +import pickle +import random +import re +import sys +from pathlib import Path + +import numpy as np +import pandas as pd + +from benchmark_utils import make_output_dir, safe_log10 +from suite_partition_utils import combine_splits, load_fold_splits, load_master_metadata + + +def parse_args(): + parser = argparse.ArgumentParser(description="Train UniKP per CatRange fold and predict the benchmark suite.") + parser.add_argument("--suite-dir", required=True, help="Benchmark suite directory with suite_manifest.csv.") + parser.add_argument("--realkcat-root", required=True, help="Path to the CatRange repository root.") + parser.add_argument("--unikp-root", required=True, help="Path to the UniKP source directory.") + parser.add_argument("--parameter", default="kcat", choices=["kcat", "km"], help="Target parameter.") + parser.add_argument("--embedding", default="esmc", choices=["esmc"], help="CatRange fold family.") + parser.add_argument("--cache-dir", help="Embedding/model cache directory. Default: /unikp_cache") + parser.add_argument("--model-dir", help="Fold model cache directory. Default: /unikp_models") + parser.add_argument("--n-estimators", type=int, default=1000, help="ExtraTrees ensemble size.") + parser.add_argument("--n-jobs", type=int, default=-1, help="ExtraTrees CPU workers.") + parser.add_argument("--seq-batch-size", type=int, default=2, help="ProtT5 embedding batch size.") + parser.add_argument("--smiles-batch-size", type=int, default=256, help="SMILES-transformer batch size.") + parser.add_argument("--device", choices=["auto", "cuda", "cpu"], default="auto", help="ProtT5 device.") + parser.add_argument("--exclude-val-from-train", action="store_true", help="Train on train split only.") + parser.add_argument( + "--fold", + dest="folds", + action="append", + type=int, + help="Optional fold number to process. Repeatable. Default: process every fold in the suite.", + ) + parser.add_argument("--overwrite", action="store_true", help="Recompute fold models and predictions.") + parser.add_argument("--seed", type=int, default=42, help="Random seed.") + return parser.parse_args() + + +def _set_seed(seed: int) -> None: + random.seed(seed) + np.random.seed(seed) + + +def _sha1_token(value: str) -> str: + return hashlib.sha1(value.encode("utf-8")).hexdigest() + + +def _cache_file(cache_root: Path, prefix: str, value: str) -> Path: + return cache_root / prefix / f"{_sha1_token(value)}.npy" + + +def _prepare_sequence_text(sequence: str) -> str: + sequence = re.sub(r"\s+", "", str(sequence).strip()) + sequence = re.sub(r"[UZOB]", "X", sequence) + if len(sequence) > 1000: + sequence = sequence[:500] + sequence[-500:] + return " ".join(sequence) + + +def _prepare_smiles_tokens(smiles: str, split_smiles): + return split_smiles(str(smiles).strip()) + + +def _load_unikp_modules(unikp_root: Path): + if str(unikp_root) not in sys.path: + sys.path.insert(0, str(unikp_root)) + from build_vocab import WordVocab # pylint: disable=import-error + from pretrain_trfm import TrfmSeq2seq # pylint: disable=import-error + from utils import split as split_smiles # pylint: disable=import-error + + return WordVocab, TrfmSeq2seq, split_smiles + + +def _resolve_device(choice: str, torch_module): + if choice == "cpu": + return torch_module.device("cpu") + if choice == "cuda": + if not torch_module.cuda.is_available(): + raise RuntimeError("UniKP requested --device cuda, but CUDA is not available.") + return torch_module.device("cuda") + return torch_module.device("cuda" if torch_module.cuda.is_available() else "cpu") + + +def _build_smiles_encoder(unikp_root: Path, torch_module, WordVocab, TrfmSeq2seq): + import __main__ as main_module + import build_vocab as build_vocab_module # pylint: disable=import-error + + vocab_path = unikp_root / "vocab.pkl" + model_path = unikp_root / "trfm_12_23000.pkl" + + for class_name in ("TorchVocab", "Vocab", "WordVocab"): + if hasattr(build_vocab_module, class_name): + setattr(main_module, class_name, getattr(build_vocab_module, class_name)) + + vocab = WordVocab.load_vocab(str(vocab_path)) + encoder = TrfmSeq2seq(len(vocab), 256, len(vocab), 4) + encoder.load_state_dict(torch_module.load(str(model_path), map_location="cpu")) + encoder.eval() + return vocab, encoder + + +def _smiles_ids_from_tokens(tokenized_smiles, vocab): + pad_index = 0 + unk_index = 1 + eos_index = 2 + sos_index = 3 + seq_len = 220 + + rows = [] + for tokenized in tokenized_smiles: + tokens = tokenized.split() + if len(tokens) > 218: + tokens = tokens[:109] + tokens[-109:] + ids = [vocab.stoi.get(token, unk_index) for token in tokens] + ids = [sos_index] + ids + [eos_index] + if len(ids) < seq_len: + ids.extend([pad_index] * (seq_len - len(ids))) + else: + ids = ids[:seq_len] + rows.append(ids) + return rows + + +def _cache_smiles_embeddings( + smiles_values, + cache_root: Path, + split_smiles, + vocab, + smiles_encoder, + torch_module, + batch_size: int, +): + smiles_values = [str(value) for value in smiles_values] + pending = [] + for value in smiles_values: + cache_path = _cache_file(cache_root, "smiles", value) + if not cache_path.exists(): + pending.append(value) + if not pending: + return + + for start in range(0, len(pending), batch_size): + chunk = pending[start:start + batch_size] + tokenized = [_prepare_smiles_tokens(value, split_smiles) for value in chunk] + ids = _smiles_ids_from_tokens(tokenized, vocab) + src = torch_module.tensor(ids, dtype=torch_module.long).T + chunk_embeddings = smiles_encoder.encode(src) + for value, emb in zip(chunk, chunk_embeddings): + cache_path = _cache_file(cache_root, "smiles", value) + cache_path.parent.mkdir(parents=True, exist_ok=True) + np.save(cache_path, np.asarray(emb, dtype=np.float32)) + + +def _cache_sequence_embeddings( + sequences, + cache_root: Path, + tokenizer, + model, + torch_module, + device, + batch_size: int, +): + sequences = [str(value) for value in sequences] + pending = [] + for value in sequences: + cache_path = _cache_file(cache_root, "sequence", value) + if not cache_path.exists(): + pending.append(value) + if not pending: + return + + prepared = [_prepare_sequence_text(seq) for seq in pending] + for start in range(0, len(prepared), batch_size): + chunk_sequences = prepared[start:start + batch_size] + raw_sequences = pending[start:start + batch_size] + encoded = tokenizer.batch_encode_plus( + chunk_sequences, + add_special_tokens=True, + padding=True, + ) + input_ids = torch_module.tensor(encoded["input_ids"]).to(device) + attention_mask = torch_module.tensor(encoded["attention_mask"]).to(device) + with torch_module.no_grad(): + outputs = model(input_ids=input_ids, attention_mask=attention_mask) + embeddings = outputs.last_hidden_state.detach().cpu().numpy() + mask_np = attention_mask.detach().cpu().numpy() + + for raw_sequence, emb, mask in zip(raw_sequences, embeddings, mask_np): + seq_len = int(mask.sum()) + seq_emb = emb[: max(seq_len - 1, 1)] + pooled = seq_emb.mean(axis=0).astype(np.float32) + cache_path = _cache_file(cache_root, "sequence", raw_sequence) + cache_path.parent.mkdir(parents=True, exist_ok=True) + np.save(cache_path, pooled) + + +def _load_feature_matrix(df: pd.DataFrame, cache_root: Path) -> np.ndarray: + seq_embs = [np.load(_cache_file(cache_root, "sequence", str(seq))) for seq in df["sequence"].astype(str)] + smiles_embs = [np.load(_cache_file(cache_root, "smiles", str(smi))) for smi in df["smiles"].astype(str)] + return np.concatenate([np.vstack(smiles_embs), np.vstack(seq_embs)], axis=1) + + +def _valid_training_rows(df: pd.DataFrame) -> pd.DataFrame: + cleaned = df.copy() + cleaned["sequence"] = cleaned["sequence"].astype(str).str.strip() + cleaned["smiles"] = cleaned["smiles"].astype(str).str.strip() + cleaned["true_value"] = pd.to_numeric(cleaned["true_value"], errors="coerce") + cleaned["true_log10"] = pd.to_numeric(cleaned["true_log10"], errors="coerce") + cleaned = cleaned.dropna(subset=["true_value", "true_log10"]) + cleaned = cleaned[cleaned["sequence"] != ""] + cleaned = cleaned[cleaned["smiles"] != ""] + cleaned = cleaned[np.isfinite(cleaned["true_log10"].to_numpy(dtype=float))] + return cleaned.reset_index(drop=True) + + +def main() -> int: + args = parse_args() + _set_seed(args.seed) + + suite_dir = Path(args.suite_dir).resolve() + manifest_path = suite_dir / "suite_manifest.csv" + if not manifest_path.exists(): + raise FileNotFoundError(f"Suite manifest not found: {manifest_path}") + + realkcat_root = Path(args.realkcat_root).resolve() + unikp_root = Path(args.unikp_root).resolve() + cache_root = Path(args.cache_dir).resolve() if args.cache_dir else (suite_dir / "unikp_cache").resolve() + model_dir = Path(args.model_dir).resolve() if args.model_dir else (suite_dir / "unikp_models").resolve() + make_output_dir(cache_root / "sequence") + make_output_dir(cache_root / "smiles") + make_output_dir(model_dir) + + try: + import torch + from sklearn.ensemble import ExtraTreesRegressor + from transformers import T5EncoderModel, T5Tokenizer + from transformers import modeling_utils as hf_modeling_utils + from transformers.utils import import_utils as hf_import_utils + except ImportError as exc: + raise ImportError( + "UniKP benchmarking requires torch, transformers, and scikit-learn in the current Python environment." + ) from exc + + WordVocab, TrfmSeq2seq, split_smiles = _load_unikp_modules(unikp_root) + seq_device = _resolve_device(args.device, torch) + print(f"UniKP ProtT5 device: {seq_device}") + + # UniKP loads a trusted public ProtT5 checkpoint; allow the legacy .bin load path + # even when the local torch version is older than the newest transformers guard expects. + hf_import_utils.check_torch_load_is_safe = lambda: None + hf_modeling_utils.check_torch_load_is_safe = lambda: None + + tokenizer = T5Tokenizer.from_pretrained("Rostlab/prot_t5_xl_uniref50", do_lower_case=False) + seq_model = T5EncoderModel.from_pretrained("Rostlab/prot_t5_xl_uniref50").to(seq_device) + seq_model.eval() + + vocab, smiles_encoder = _build_smiles_encoder(unikp_root, torch, WordVocab, TrfmSeq2seq) + + manifest_df = pd.read_csv(manifest_path) + master_df = load_master_metadata(realkcat_root) + requested_folds = None if not args.folds else {int(fold) for fold in args.folds} + + for fold in sorted(manifest_df["fold"].dropna().astype(int).unique()): + if requested_folds is not None and int(fold) not in requested_folds: + continue + fold_sets = manifest_df[manifest_df["fold"].astype(int) == int(fold)].copy() + fold_splits = load_fold_splits( + realkcat_root=realkcat_root, + parameter=args.parameter, + embedding=args.embedding, + fold=int(fold), + split_names=("train", "val"), + master_df=master_df, + ) + train_order = ("train",) if args.exclude_val_from_train else ("train", "val") + train_df = combine_splits(fold_splits, train_order) + train_df = _valid_training_rows(train_df) + if train_df.empty: + raise ValueError(f"UniKP training data is empty for fold {fold}.") + + fold_truth_tables = [pd.read_csv(Path(path).resolve()) for path in fold_sets["truth_csv"]] + prediction_df = pd.concat(fold_truth_tables, ignore_index=True) + prediction_df = prediction_df.drop_duplicates(subset=["pair_id"]).reset_index(drop=True) + prediction_df = _valid_training_rows(prediction_df.rename(columns={"true_value": "true_value", "true_log10": "true_log10"})) + + model_path = model_dir / f"fold{fold}_{args.parameter}_unikp.pkl" + if model_path.exists() and not args.overwrite: + with open(model_path, "rb") as handle: + model = pickle.load(handle) + print(f"Loaded cached UniKP fold model: {model_path}") + else: + all_sequences = pd.concat( + [ + train_df["sequence"].astype(str), + prediction_df["sequence"].astype(str), + ], + ignore_index=True, + ).drop_duplicates() + all_smiles = pd.concat( + [ + train_df["smiles"].astype(str), + prediction_df["smiles"].astype(str), + ], + ignore_index=True, + ).drop_duplicates() + + _cache_sequence_embeddings( + all_sequences.tolist(), + cache_root=cache_root, + tokenizer=tokenizer, + model=seq_model, + torch_module=torch, + device=seq_device, + batch_size=args.seq_batch_size, + ) + _cache_smiles_embeddings( + all_smiles.tolist(), + cache_root=cache_root, + split_smiles=split_smiles, + vocab=vocab, + smiles_encoder=smiles_encoder, + torch_module=torch, + batch_size=args.smiles_batch_size, + ) + + X_train = _load_feature_matrix(train_df, cache_root) + y_train = train_df["true_log10"].to_numpy(dtype=float) + model = ExtraTreesRegressor( + n_estimators=args.n_estimators, + n_jobs=args.n_jobs, + random_state=args.seed + int(fold), + ) + model.fit(X_train, y_train) + with open(model_path, "wb") as handle: + pickle.dump(model, handle) + print(f"Trained UniKP fold model: {model_path}") + + for row in fold_sets.itertuples(index=False): + set_dir = Path(row.truth_csv).resolve().parent + pred_dir = make_output_dir(set_dir / "predictions") + outpath = pred_dir / "unikp_standardized.csv" + if outpath.exists() and not args.overwrite: + print(f"Skipping {row.set_name}: existing UniKP predictions found") + continue + + truth_df = pd.read_csv(Path(row.truth_csv).resolve()) + pred_input = truth_df.copy() + pred_input["sequence"] = pred_input["sequence"].astype(str).str.strip() + pred_input["smiles"] = pred_input["smiles"].astype(str).str.strip() + valid_mask = pred_input["sequence"].ne("") & pred_input["smiles"].ne("") + valid_df = pred_input.loc[valid_mask].copy().reset_index(drop=True) + + if valid_df.empty: + pd.DataFrame( + columns=[ + "pair_id", + "parameter", + "model_name", + "sequence", + "smiles", + "substrate_name", + "pred_value", + "pred_log10", + "pred_unit", + ] + ).to_csv(outpath, index=False) + print(f"Skipping {row.set_name}: no UniKP-compatible rows") + continue + + _cache_sequence_embeddings( + valid_df["sequence"].astype(str).drop_duplicates().tolist(), + cache_root=cache_root, + tokenizer=tokenizer, + model=seq_model, + torch_module=torch, + device=seq_device, + batch_size=args.seq_batch_size, + ) + _cache_smiles_embeddings( + valid_df["smiles"].astype(str).drop_duplicates().tolist(), + cache_root=cache_root, + split_smiles=split_smiles, + vocab=vocab, + smiles_encoder=smiles_encoder, + torch_module=torch, + batch_size=args.smiles_batch_size, + ) + + X_pred = _load_feature_matrix(valid_df, cache_root) + pred_log10 = model.predict(X_pred) + pred_value = np.power(10.0, pred_log10) + standardized = pd.DataFrame( + { + "pair_id": valid_df["pair_id"].astype(str), + "parameter": args.parameter, + "model_name": "UniKP", + "sequence": valid_df["sequence"].astype(str), + "smiles": valid_df["smiles"].astype(str), + "substrate_name": valid_df["substrate_name"].fillna("").astype(str), + "pred_value": pred_value, + "pred_log10": pred_log10, + "pred_unit": valid_df.get("true_unit", pd.Series([""] * len(valid_df))).astype(str), + } + ) + standardized.to_csv(outpath, index=False) + print(f"Wrote UniKP predictions for {row.set_name}: {outpath}") + + return 0 + + +if __name__ == "__main__": + raise SystemExit(main()) diff --git a/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold1_test/catpred_input.csv b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold1_test/catpred_input.csv new file mode 100644 index 00000000..56568496 --- /dev/null +++ b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold1_test/catpred_input.csv @@ -0,0 +1,1028 @@ +pair_id,split,SMILES,sequence,pdbpath,substrate_name 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+fold1_MD_idx000026,test,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O,MHVNGKVALVTGAAQGIGRAFAEALLLKGAKVALVDWNLEAGVQCKAALDEQFEPQKTLFIQCDVADQQQLRDTFRKVVDHFGRLDILVNNAGVNNEKNWEKTLQINLVSVISGTYLGLDYMSKQNGGEGGIIINMSSLAGLMPVAQQPVYCASKHGIVGFTRSAALAANLMNSGVRLNAICPGFKNTAILESIEKEENMGQYIEYKDHIKDMIKYYGILDPPLIANGLITLIEDDALNGAIMKITTSKGIHFQDYDTTPFQAKTQ,seq_76ecaf576e7425c4,nad+ +fold1_WT_idx000028,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,STAGKVIKCKAAVLWETNKPFSIEEIEVAPPKAHEVRIKMVATGICRTDDHAATGNFVTPLPIVLGHEGAGIVESVGEGVTSVKPGDKVIPLFSPQCGKCRVCKHPESNLCIKNDLAAPRGTLLDGTCRFTCKGKSIHNFLSTSTYSQYTVVDEMAVAKIDEASPLEKVCLIGCGFTTGYGSAVQFAKVTPGSSCAVFGLGGVGLSVIIGCKTAGAARIIGVDTNKDKFAKAKELGATECINPLDYNKPIAEVLQEMTDGGVDFSFEVVGQLDTMMSALDSCHAACGVSVIIGVPPNAQNLSVNPMLLLGGRTWKGAIFGGYKSKDAVPKLVADFMAKKFPLEPLITHVLPFEKINEGFDLLRSGKSIRTVLTF,seq_896147e1374eef5a,nad+ +fold1_WT_idx000036,test,CCCCCCO,MSTAGKVIKCKAAVLWELHKPFTIEDIEVAPPKAHEVRIKMVATGVCRSDDHVVSGTLVTPLPAVLGHEGAGIVESVGEGVTCVKPGDKVIPLFSPQCGECRICKHPESNFCSRSDLLMPRGTLREGTSRFSCKGKQIHNFISTSTFSQYTVVDDIAVAKIDGASPLDKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVIIGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYSKPIQEVLQEMTDGGVDFSFEVIGRLDTMTSALLSCHAACGVSVVVGVPPNAQNLSMNPMLLLLGRTWKGAIFGGFKSKDSVPKLVADFMAKKFPLDPLITHVLPFEKINEAFDLLRSGKSIRTVLTF,seq_ec28de4ed34ea279,nadh +fold1_WT_idx000037,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSTAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICHTDDHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQNLSINPMLLLTGRTWKGAVYGGFKSKEGIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTVLTF,seq_058451849e1e842e,acetaldehyde +fold1_MD_idx000042,test,Cc1cc(O)c2ccccc2c1O,MSSGIHVALVTGGNKGIGLAIVRDLCRLFSGDVVLTARDVTRGQAAVQQLQAEGLSPRFHQLDIDDLQSIRALRDFLRKEYGGLDVLVNNAGIAFKVADPTPFHIQAEVTMKTNFFGTRDVATELLPLIKPQGRVVNVSSIMSVRALKSCSPELQQKFRSETITEEELVGLMNKFVEDTKKGVHQKEGWPSSAYGVTKIGVTVLSRIHARKLSEQRKGDKILLNACCPGWVRTDMAGPKATKSPEEGAETPVYLALLPPDAEGPHGQFVSEKRVEQW,seq_6412200de50a51c8,1-octanol +fold1_WT_idx000042,test,CC1=C(/C=C/C(C)=C\C=C\C(C)=C\CO)C(C)(C)CCC1,MSTAGKVIKCKAAVLWELHKPFTIEDIEVAPPKAHEVRIKMVATGVCRSDDHVVSGTLVTPLPAVLGHEGAGIVESVGEGVTCVKPGDKVIPLFSPQCGECRICKHPESNFCSRSDLLMPRGTLREGTSRFSCKGKQIHNFISTSTFSQYTVVDDIAVAKIDGASPLDKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVIIGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYSKPIQEVLQEMTDGGVDFSFEVIGRLDTMTSALLSCHAACGVSVVVGVPPNAQNLSMNPMLLLLGRTWKGAIFGGFKSKDSVPKLVADFMAKKFPLDPLITHVLPFEKINEAFDLLRSGKSIRTVLTF,seq_ec28de4ed34ea279,1-octanol +fold1_MD_idx000056,test,O=C1C(=O)c2ccccc2-c2ccccc21,MDPKSQRVKFNDGHFIPVLGFGTYAPEEVPKSEALEATKFAIEVGFRHVDSAHLYQNEEQVGQAIRSKIADGTVKREDIFYTSKLWCNSLQPELVRPALEKSLQNLQLDYVDLYIIHSPVSLKPGNKFVPKDESGKLIFDSVDLCHTWEALEKCKDAGLTKSIGVSNFNCKQLEKILNKPGLKYKPVCNQVECHPYLNQSKLLEFCKSHDIVLVAYAALGAQLLSEWVNSNNPVLLEDPVLCAIAKKHKQTPALVALRYQVQRGVVVLAKSFNKKRIKENMQVFDFELTPEDMKAIDGLNRNTRYYDFQQGIGHPEYPFSEEY,seq_3c069eb50132ece1,1-pentanol +fold1_WT_idx000060,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPWQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNNSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP,seq_c710a069269a44b2,2-buten-1-ol +fold1_WT_idx000063,test,CCCCCCCCO,MSTAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICHTDDHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQNLSINPMLLLTGRTWKGAVYGGFKSKEGIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTVLTF,seq_058451849e1e842e,1-butanol +fold1_MD_idx000064,test,O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,MAKYYNEPCHTFNEYLLIPGLSTVDCIPSNVNLSTPLVKFQKGQQSEINLKIPLVSAIMQSVSGEKMAIALAREGGISFIFGSQSIESQAAMVHAVKNFKAGFVVSDSNVKPDQTFADVLAISQRTTHNTVAVTDDGTPHGVLLGLVTQRDYPIDLTQTETKVSDMMTPFSKLVTAHQDTKLSEANKIIWEKKLNALPIIDDDQHLRYIVFRKDYDRSQVCHNELVDSQKRYLVGAGINTRDFRERVPALVEAGADVLCIDSSDGFSEWQKITIGWIREKYGDKVKVGAGNIVDGEGFRYLADAGADFIKIGIGGGSICITREQKGIGRGQATAVIDVVAERNKYFEETGIYIPVCSDGGIVYDYHMTLALAMGADFIMLGRYFARFEESPTRKVTINGSVMKEYWGEGSSRARNWQRFDLGGKQKLSFEEGVDSYVPYAGKLKDNVEASLNKVKSTMCNCGALTIPQLQSKAKITLVSSVSIVEGGAHDVIVKDRINDYHPK,seq_fc500fa7bab7b53f,12-hydroxydodecanoic acid +fold1_MD_idx000074,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MLRIAKEALTFDDVLLVPAHSTVLPNTADLSTQLTKTIRLNIPMLSAAMATVTEARLAIALAQEGGIGFIHKNMSIERQAEEVRRVKKHESGVVTDPQTVLPTTTLREVKELTERNGFAGYPVVTEENELVGIITGRDVRFVTDLNQPVSVYMTPKERLVTVREGEAREVVLAKMHEKRVEKALVVDDEFHLIGMITVKDFQKAERKPNACKDEQGRLRVGAAVGAGAGNEERVDALVAAGVDVLLIDSSHGHSEGVLQRIRETRAKYPDLQIIGGNVATAAGARALAEAGCSAVKVGIGPGSICTTRIVTGVGVPQITAVADAVEALEGTGIPVIADGGIRFSGDIAKAIAAGASAVMVGSMLAGTEESPGEIELYQGRSYKSYRGMGSLGAMSKGSSDRYFQSDNAADKLVPEGIEGRVAYKGRLKEIIHQQMGGLRSCMGLTGCGTIDELRTKAEFVRISGAGIQESHVHDVTITKESPNYRLGS,seq_ceed38078412d9c6,nadh +fold1_WT_idx000076,test,CCO,MSTAGKVIKCKAAVLWEEKKPFSIEEVEVAPPKAHEVRIKMVATGICRSDDHVVSGTLVTPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFTPQCGKCRVCKHPEGNFCLKNDLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVTALSCCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGAIFGGFKSKDSVPKLVADFMAKKFALDPLITHVLPFEKINEGFDLLRSGESIRTILTF,seq_a6cdecc7fae77393,ethanol +fold1_MD_idx000077,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MLRIAKEALTFDDVLLVPAHSTVLPNTADLSTQLTKTIRLNIPMLSAAMDTVTEARLAIALAQEGGIGFIHKNMSIERQAEEVRRVKKHESGVVTDPQTVLPTTTLREVKELTERNGFAGYPVVTEENELVGIITGRDVRFVTDLNQPVSVYMTPKERLVTVREGEAREVVLAKMHEKRVEKALVVDDEFHLIGMITVKDFQKAERKPNACKDEQGRLRVGAAVGAGAGNEERVDALVAAGVDVLLIDSSHGHSEGVLQRIRETRAKYPDLQIIGGNVATAAGARALAEAGCSAVKVGIGPGSICTTRIVTGVGVPQITAVADAVEALEGTGIPVIADGGIRFSGDIAKAIAAGASAVMVGSMLAGTEASPGEIELYQGRSYKSYRGMGSLGAMSKGSSDRYFQSDNAADKLVPEGIEGRVAYKGRLKEIIHQQMGGLRSCMGLTGCGTIDELRTKAEFVRISGAGIQESHVHDVTITKESPNYRLGS,seq_a0f9e0ff11d11a5d,ethanol +fold1_MD_idx000081,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MLRIAKEALTFDDVLLVPAHSTVLPNTADLSTQLTKTIRLNIPMLSAAMDTVTEARLAIALAQEGGIGFIHKNMSIERQAEEVRRVKKHESGVVTDPQTVLPTTTLREVKELTERNGFAGYPVVTEENELVGIITGRDVRFVTDLNQPVSVYMTPKERLVTVREGEAREVVLAKMHEKRVEKALVVDDEFHLIGMITVKAFQKAERKPNACKDEQGRLRVGAAVGAGAGNEERVDALVAAGVDVLLIDSSHGHSEGVLQRIRETRAKYPDLQIIGGNVATAAGARALAEAGCSAVKVGIGPGSICTTRIVTGVGVPQITAVADAVEALEGTGIPVIADGGIRFSGDIAKAIAAGASAVMVGSMLAGTEESPGEIELYQGRSYKSYRGMGSLGAMSKGSSDRYFQSDNAADKLVPEGIEGRVAYKGRLKEIIHQQMGGLRSCMGLTGCGTIDELRTKAEFVRISGAGIQESHVHDVTITKESPNYRLGS,seq_824c59abce7cd0ad,ethanol +fold1_WT_idx000081,test,CCCCCCO,MSTAGKVIKCKAAVLWEEKKPFSIEEVEVAPPKAHEVRIKMVATGICRSDDHVVSGTLVTPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFTPQCGKCRVCKHPEGNFCLKNDLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVTALSCCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGAIFGGFKSKDSVPKLVADFMAKKFALDPLITHVLPFEKINEGFDLLRSGESIRTILTF,seq_a6cdecc7fae77393,ethanol +fold1_WT_idx000090,test,OC1CCCCC1,MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAVGICGTDDHVVSGTMVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLAIPQCGKCRICKNPESNYCLKNDVSNPQGTLQDGTSRFTCRRKPIHHFLGISTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAIMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSMNPMLLLTGRTWKGAILGGFKSKECVPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTILMF,seq_7d59d34e1e507c90,nad+ +fold1_MD_idx000099,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MDLSAASHRIPLSDGNSIPIIGLGTYSEPKSTPKGACATSVKVAIDTGYRHIDGAYIYQNEHEVGEAIREKIAEGKVRREDIFYCGKLWATNHVPEMVRPTLERTLRVLQLDYVDLYIIHVPMAFKPGDEIYPRDENGKWLYHKSNLCATWEAMEACKDAGLVKSLGVSNFNRRQLELILNKPGLKHKPVSNQVECHPYFTQPKLLKFCQQHDIVITAYSPLGTSRNPIWVNVSSPPLLKDALLNSLGKRYNKTAAQIVLRFNIQRGVVVIPKSFNLERIKENFQIFDFSLTEEEMKDIEALNKNVRFVELLMWRDHPEYPFHDEY,seq_239be2999c1039e6,(r)-2-butanol +fold1_WT_idx000102,test,C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12,MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAAGICRSDEHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRICKNPESNYCLKNDLGNPRGTLQDGTRRFTCSGKPIHHFVGVSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSINPMLLLTGRTWKGAIFGGFKSKESVPKLVADFMAKKFSLDALITNILPFEKINEGFDLLRSGKSIRTVLTF,seq_703fd8a9f0cc228b,1-hexanol +fold1_MD_idx000107,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MDSISLRVALNDGNFIPVLGFGTTVPEKVAKDEVIKATKIAIDNGFRHFDSAYLYEVEEEVGQAIRSKIEDGTVKREDIFYTSKLWSTFHRPELVRTCLEKTLKSTQLDYVDLYIIHFPMALQPGDIFFPRDEHGKLLFETVDICDTWEAMEKCKDAGLAKSIGVSNFNCRQLERILNKPGLKYKPVCNQVECHLYLNQSKMLDYCKSKDIILVSYCTLGSSRDKTWVDQKSPVLLDDPVLCAIAKKYKQTPALVALRYQLQRGVVPLIRSFNAKRIKELTQVFEFQLASEDMKALDGLNRNFRYNNAKAFDDHPNHPFTDE,seq_a08b37f426678534,nad+ +fold1_WT_idx000111,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MDLTNKNVIFVAALGGIGLDTSRELVKRNLKNFVILDRVENPTALAELKAINPKVNITFHTYDVTVPVAESKKLLKKIFDQLKTVDILINGAGILDDHQIERTIAINFTGLVNTTTAILDFWDKRKGGPGGIIANICSVTGFNAIHQVPVYSASKAAVVSFTNSLAKLAPITGVTAYSINPGITRTPLVHTFNSWLDVEPRVAELLLSHPTQTSEQCGQNFVKAIEANKNGAIWKLDLGTLEAIEWTKHWDSHI,seq_1ea15d270fb7d9a7,nad+ +fold1_MD_idx000119,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MDSISLRVALNDGNFIPVLGFGTTVPEKVAKDEVIKATKIAIDNGFRHFDSAYLYEVEEEVGQAIRSKIEDGTVKREDIFYTSKLWSTFHRPELVRTCLEKTLKSTQLDYVDLYIIHFPMALQPGDIFFPRDEHGKLLFETVDICDTWEAMEKCKDAGLAKSIGVSNFNCRQLERILNKPGLKYKPVCNQVECHLYLNQSKMLDYCKSKDIILVSYATLGSSRDKTWVDQKSPVLLDDPVLCAIAKKYKQTPALVALRYQLQRGVVPLIRSFNAKRIKELTQVFEFQLASEDMKALDGLNRNFRYNNAKYFDDHPNHPFTDE,seq_d25c4854cd21247c,nad+ +fold1_MD_idx000120,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MDSISLRVALNDGNFIPVLGFGTTVPEKVAKDEVIKATKIAIDNGFRHFDSAYLYEVEEEVGQAIRSKIEDGTVKREDIFYTSKLWSTFHRPELVRTCLEKTLKSTQLDYVDLYIIHFPMALQPGDIFFPRDEHGKLLFETVDICDTWEAMEKCKDAGLAKSIGVSNFNCRQLERILNKPGLKYKPVCNQVECHLYLNQSKMLDYCKSKDIILVSYCTLGSSRDKTWVDQKSPVLLDDPVLAAIAKKYKQTPALVALRYQLQRGVVPLIRSFNAKRIKELTQVFEFQLASEDMKALDGLNRNFRYNNAKYFDDHPNHPFTDE,seq_8c81e058b5ffafdd,nad+ +fold1_MD_idx000127,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MAGRWNLEGCTALVTGGSRGIGYGIVEELASLGASVYTCSRNQKELNDCLTQWRSKGFKVEASVCDLSSRSERQELMNTVANHFHGKLNILVNNAGIVIHKEAKDYTVEDYSLIMSINFEAAYHLSVLAHPFLKASERGNVVFISSVSGALAVPYEAVYGATKGAMDQLTRCLAFEWAKDNIRVNGVGPGVIATSLVEMTIQDPEQKENLNKLIDRCALRRMGEPKELAAMVAFLCFPAASYVTGQIIYVDGGLMANCGF,seq_fe6dbf098df2bafa,nad+ +fold1_MD_idx000131,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MAGRWNLEGCTALVTGGSRGIGYGIVEELASLGASVYTCSRNQKELNDCLTQWRSKGFKVEASVCDLSSRSERQELMNTVANHFHGKLNILVNNAGIVIYKEAKDYTVEDYSLIMSINFEAAYHLSVLAHPFLKASERGNVVFISSVAGALAVPYVAVYGATKGAMDQLTRCLAFEWAKDNIRVNGVGPGVIATSLVEMTIQDPEQKENLNKLIDRCALRRMGEPKELAAMVAFLCFPAASYVTGQIIYVDGGLMANCGF,seq_f90e4c1d17089b81,nad+ +fold1_MD_idx000142,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,AASSTNARLTNPPRLLSKPRLSPTSVANLRFPAADFSTRFFADSSSPRLRSVPFPVVFSDQRRRRSMEPSNVYVASNSTEMEIGSHDIVKNPSLICAPVMADSIDKMVIETSKAHELGADLVEIRLDWLKDFNPLEDLKTIIKKSPLPTLFTYRPKWEGGQYEGDENERRDVLRLAMELGADYIDVELQVASEFIKSIDGKKPGKFKVIVSSHNYQNTPSVEDLDGLVARIQQTGADIVKIATTAVDIADVARMFHITSKAQVPTIGLVMGERGLMSRILCSKFGGYLTFGTLDSSKVSAPGQPTIKDLLDLYNFRRIGPDTKVYGIIGKPVSHSKSPIVHNQAFKSVDFNGVYVHLLVDNLVSFLQAYSSSDFAGFSCTIPHKEAALQCCDEVDPLAKSIGAVNTILRRKSDGKLLGYNTDCIGSISAIEDGLRSSGDPSSVPSSSSPLASKTVVVIGAGGAGKALAYGAKEKGAKVVIANRTYERALELAEAIGGKALSLTDLDNYHPEDGMVLANTTSMGMQPNVEETPISKDALKHYALVFDAVATPRITRLLREAEESGAITVSGSEMFVRQAYEQFEIFTGLPAPKELYWQIMSKY,seq_ad00cfb11102b722,nad+ +fold1_WT_idx000145,test,CCCCCCO,MANEVIKCKAAVAWEAGKPLSIEEIEVAPPKAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKTILHYMGTSTFSEYTVVADISVAKIDPLAPLDKVCLLGCGISTGYGAAVNTAKLEPGSVCAVFGLGGVGLAVIMGCKVAGASRIIGVDINKDKFARAKEFGATECINPQDFSKPIQEVLIEMTDGGVDYSFECIGNVKVMRAALEACHKGWGVSVVVGVAASGEEIATRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTHNLSFDEINKAFELMHSGKSIRTVVKI,seq_d564911abb9c94b6,nad+ +fold1_MD_idx000145,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MKQLTILGSTGSIGCSTLDVVRHNPEHFRVVALVAGKNVTRMVEQCLEFSPRYAVMDDEASAKLLKTMLQQQGSRTEVLSGQQAACDMAALEDVDQVMAAIVGAAGLLPTLAAIRAGKTILLANKESLVTCGRLFMDAVKQSKAQLLPVDSEHNAIFQSLPQPIQHNLGYADLEQNGVVSILLTGSGGPFRETPLRDLATMTPDQACRQPNWSMGRKISVDSATMMNKGLEYIEARWLFNASASQMEVLIHPQSVIHSMVRYQDGSVLAQLGEPDMRTPIAHTMAWPNRVNSGVKPLDFCKLSALTFAAPDYDRYPCLKLAMEAFEQGQAATTALNAANEITVAAFLAQQIRFTDIAALNLSVLEKMDMREPQCVDDVLSVDANAREVARKEVMRLAS,seq_122f11b6c69f8c75,nad+ +fold1_MD_idx000149,test,O=C([O-])C(=O)CO,MKIIAYAVRDDERPFFDTWMKENPDVEVKLVPELLTEDNVDLAKGFDGADVYQQKDYTAEVLNKLADEGVKNISLRNVGVDNLDVPTVKARGLNISNVPAYSPNAIAELSVTQLMQLLRQTPLFNKKLAKQDFRWAPDIAKELNTMTVGVIGTGRIGRAAIDIFKGFGAKVIGYDVYRNAELEKEGMYVDTLDELYAQADVITLHVPALKDNYHMLNADAFSKMKDGAYILNFAKGTLIDSEDLIKALDSGKVAGAALDTYEYETKIFNKDLEGQTIDDKVFMNLFNRDNVLITPHTAFYTETAVHNMVHVSMNSNKQFIETGKADTQVKFD,seq_76d8a203902f6b73,nad+ +fold1_MD_idx000156,test,O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1,MDVTAKYELIGLMAYPIRHSLSPEMQNKALEKAGLPFTYMAFEVDNDSFPGAIEGLKALKMRGTGVAMPNKQLACEYVDELTPAAKLVGAINTIVNDDGYLRGYNTDGTGHIRAIKESGFDIKGKTMVLLGAGGASTAIGAQGAIEGLKEIKLFNRRDEFFDKALAFAQRVNENTDCVVTVTDLADQQAFAEALASADILTNGTKVGMKPLENESLVNDISLLHPGLLVTECVYNPHMTKLLQQAQQAGCKTIDGYGMLLWQGAEQFTLWTGKDFPLEYVKQVMGFGA,seq_de223695bc42246f,nad+ +fold1_MD_idx000159,test,O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1,MDVTAKYELIGLMAYPIRHSLSPEMQNKALEKAGLPFTYMAFEVDNDSFPGAIEGLKALKMRGTGVSMPNKQLACEYVDELTPAAKLVGAINTIVNDDGYLRGYNTDGTGHIRAIKESGFDIKGKTMVLLGAGGASTAIGAQGAIEGLKEIKLFNRRDEFFDKALAFAQRVNENTDCVVTVTDLADQQAFAEALASADILTNGTKVGMKPLENESLVNDISLLHPGLLVTECVYNPHMTKLLQQAQQAGCKTIDGYGMLLWAGAEQFTLWTGKDFPLEYVKQVMGFGA,seq_dc2ba9c6964801cc,nad+ +fold1_WT_idx000160,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MLYANPNTESSPVGFRKKYDNFI,seq_0dc3eafd5449ed76,nad+ +fold1_WT_idx000161,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MSIPETQKGVIFYESHGKLEYKDIPVPKPKANELLINVKYSGVCHTDLHAWHGDWPLPVKLPLVGGHEGAGVVVGMGENVKGWKIGDYAGIKWLNGSCMACEYCELGNESNCPHADLSGYTHDGSFQQYATADAVQAAHIPQGTDLAQVAPILCAGITVYKALKSANLMAGHWVAISGAAGGLGSLAVQYAKAMGYRVLGIDGGEGKEELFRSIGGEVFIDFTKEKDIVGAVLKATDGGAHGVINVSVSEAAIEASTRYVRANGTTVLVGMPAGAKCCSDVFNQVVKSISIVGSYVGNRADTREALDFFARGLVKSPIKVVGLSTLPEIYEKMEKGQIVGRYVVDTSK,seq_b9dd1320f0f007db,nad+ +fold1_WT_idx000171,test,CCC(=O)C(C)=O,MELFLAGRRVLVTGAGKGIGRGTVQALHATGARVVAVSRTQADLDSLVRECPGIEPVCVDLGDWEATERALGSVGPVDLLVNNAAVALLQPFLEVTKEAFDRSFEVNLRAVIQVSQIVARGLIARGVPGAIVNVSSQCSQRAVTNHSVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTSMGQATWSDPHKAKTMLNRIPLGKFAEVEHVVNAILFLLSDRSGMTTGSTLPVEGGFWAC,seq_09a3ef8dc8ddb065,nad+ +fold1_WT_idx000173,test,CCCC(=O)C(C)=O,MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAHVVAVSRTQADLDSLVSECPGVETVCVDLADWEATEQALSSVGPVDLLVNNAAVALLQPFLEVTKEAFDMSFNVNLRAVIQVSQIVARGMIARGAPGAIVNVSSQASQRALANHSVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTSMGRTNWSDPHKAKVMLDRIPLGKFAEVENVVDAILFLLSHRSNMTTGSTLPVDGGFLVT,seq_effc248fbabec511,nad+ +fold1_MD_idx000179,test,O=C([O-])C[C@H](O)C(=O)[O-],MLSRLRVVSTTCTLACRHLHIKEKGKPLMLNPRTNKGMAFTLQERQMLGLQGLLPPKIETQDIQALRFHRNLKKMTSPLEKYIYIMGIQERNEKLFYRILQDDIESLMPIVYTPTVGLACSQYGHIFRRPKGLFISISDRGHVRSIVDNWPENHVKAVVVTDGERILGLGDLGVYGMGIPVGKLCLYTACAGIRPDRCLPVCIDVGTDNIALLKDPFYMGLYQKRDRTQQYDDLIDEFMKAITDRYGRNTLIQFEDFGAHNAFRFLRKYREKYCTFNDDIQGTAAVALAGLLAAQKVISKPISEHKILFLGAGEAALGIANLIVMSMVENGLSEQEAQKKIWMFDKYGLLVKGRKAKIDSYQEPFTHSAPESIPDTFEDAVNILKPSTIIGVAGAGRLFTPDVIRAMASINERPVIFALSNPTAQAECTAEEAYTLTEGRCLFASGSPFGPVKLTDGRVFTPGQGNNVYIFPGVALAVILCNTRHISDSVFLEAAKALTSQLTDEELAQGRLYPPLANIQEVSINIAIKVTEYLYANKMAFRYPEPEDKAKYVKERTWRSEYDSLLPDVYEWPESASSPPVITE,seq_8222507c344135ee,nad+ +fold1_MD_idx000192,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MLSRLRVVSTTCTLACRHLHIKEKGKPLMLNPRTNKGMAFTLQERQMLGLQGLLPPKIETQDIQALRFHRNLKKMTSPLEKYIYIMGIQERNEKLFYRILQDDIESLMPIVYTPTVGLACSQYGHIFRRPKGLFISISDRGHVRSIVDNWPENHVKAVVVTDGERILGLGDLGVYGMGIPVGKLCLYTACAGIRPDRCLPVCIDVGTDNIALLKDPFYMGLYQKRDRTQQYDDLIDEFMKAITDRYGRNTLIQFEDFGNHNAFRFLRKYREKYCTFNDDIQGTAAVALAGLLAAQKVISKPISEHKILFLGAGEAALGIANLIVMSMVENGLSEQEAQKKIWMFDKYGLLVKGRKAKIDSYQEPFTHSAPESIPDTFEDAVNILKPSTIIGVAGAGRLFTPDVIRAMASINERPVIFALSNPTAQAECTAEEAYTLTEGRCLFASGSPFGPVKLTDGRVFTPGQGNNVYIFPGVALAVILCNTRHISDSVFLEAAKALTSQLTDEELAQGRLYPPLANIQEVSINIAIKVTEYLYANKMAFAYPEPEDKAKYVKERTWRSEYDSLLPDVYEWPESASSPPVITE,seq_e88d3d1161169a74,nad+ +fold1_WT_idx000202,test,O=C(CO)CO,MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT,seq_6365954640599005,nad+ +fold1_MD_idx000215,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MLSTRTAAVAASASPASPWKLGGRSEGGASCDGCRTYRNTLRRRAAPAKVRALPPRRVDAVAMVSNAETETEKEQEEAAAASEELPVMPWATSVASGYTLLRDPHHNKGLAFTEEERDGHYLRGLLPPAVLSQELQIKKFMNTLRQYQTPLQRYIAMMNLQETDERLFYKLLIDNVVELLPFVYTPTVGEACQKYGSIFGRPQGLYVSLKDKGKVLEVLRNWPHRNIQVICVTDGELILGLGDLGCQGMGIPVGKLALYTALGGVDPSVCLPITIDVGTNNEFLLNDEFYIGLRQKRATGEEYDELIEEFMSAVKQFYGEKVLIQFEDFANHNAFDLLEKYSKSHLVFNDDIQGTASVVLAGLLAALKMVGGTLAEQTYLFLGAGEAGTGIAELIALEISKQTNAPIEECRKKVWLVDSKGLIVDSRKGSLQPFKKPWAHEHEPLKTLYDAVQSIKPTVLIGTSGVGRTFTKEIIEAMSSFNERPIIFSLSNPTSHSECTAEQAYTWSQGRSIFASGSPFAPVEYEGKTFVPGQSNNAYIFPGLGLGLVISGAVRVHEDMLLAASKALADQATQDNFEKGSIFPPFTSIRKISAHIAAAVAGKAYELGLATRLPPPSDLVKYAENCMYTPVYRNYR,seq_fad66fae62cadc49,all-trans-retinal +fold1_WT_idx000219,test,O=C[C@@H](O)[C@H](O)CO,MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT,seq_6365954640599005,9-cis-retinal +fold1_WT_idx000229,test,O=C(CO)[C@H](O)[C@H](O)CO,MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT,seq_6365954640599005,nadh +fold1_MD_idx000231,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPDIAGQDKANPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTKDFESLMDGAKLLKCSEFGDAIIENM,seq_f3b15b11d66aaa0a,nadh +fold1_MD_idx000234,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPDIAGQDKANPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTGDFEGLMDGAKLLKCSEFGDAIIENM,seq_ed43dc833fd00fd3,ethanol +fold1_MD_idx000235,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MAKIKVEGTVVELDGDEMTRVIWKDIKDRLILPYLDVNLDYYDLGIEHRDETDDQVTIDAAHAIQKHHVGVKCATITPDEARVKEFGLKKMWKSPNGTIRNILGGTIFREPIVMSNVPRLVPGWTKPIVVARHAFGDQYKATDFKVPGAGQLTVTFTPDDGSEPIQHVVYNYGEDGGVAQVQYNVNDSIRGFARACFNYGLMRHYPVYLSTKNTILKAYDGQFKDIFAEVFETEYKDRYAEAGLTYEHRLIDDMVASSLKWHGGYIWACKNYDGDVQSDSVAQGFGSLGLMTSVLMTPDGQTVEAEAAHGTVTDHYRRWQKGEKTSTNPIASIFAWTGGLKHRADLDGTPEVRHFAKTLEKVIVDTVEGGQMTKDLAMLIGPDEPWLDTDGFMNALDENLAKALAE,seq_4c181fed363fe0e5,nad+ +fold1_WT_idx000237,test,O=C(CO)[C@H](O)[C@@H](O)CO,MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAQVVAVSRTREDLDSLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVATLQPFLEVTKEACDTSFNVNFRAVVQVSQIVARGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTPMGRANWSDPHKAKVMLDRIPLGKFAEVENVVDTILFLLSNRSSMTTGSALPVDGGFLAT,seq_58e775d6beada24f,ethanol +fold1_MD_idx000237,test,O=C(O)CC(C(=O)O)C(O)C(=O)O,MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHMGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM,seq_5401ee499b00d3a3,ethanol +fold1_MD_idx000240,test,O=C(O)CC[C@@H](O)C(=O)O,MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIFAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM,seq_53994fd00eeceaa0,ethanol +fold1_WT_idx000242,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT,seq_6365954640599005,ethanol +fold1_WT_idx000244,test,OC[C@@H](O)C(O)[C@@H](O)CO,MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVALLQPFLEVTKEACDTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT,seq_2c0bb0df4a8502ca,ethanol +fold1_MD_idx000246,test,O=C(O)CCC(=O)C(=O)O,MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFCENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM,seq_86436b762f48776d,ethanol +fold1_MD_idx000250,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGRQAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL,seq_7a7e9cf353d6da98,ethanol +fold1_MD_idx000257,test,O=C(O)CCC(=O)C(=O)O,MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIQNILGGTVFREAIICKNIPRLVSGWVKPIIIGRHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL,seq_209d86de19e3d71e,ethanol +fold1_MD_idx000260,test,O=C(O)CCC(=O)C(=O)O,MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGGHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL,seq_b22697578753dec2,ethanol +fold1_WT_idx000266,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MWLYLAVFVGLYYLLHWYRERQVLSHLRDKYVFITGCDSGFGKLLARQLDARGLRVLAACLTEKGAEQLRGQTSDRLETVTLDVTKTESVAAAAQWVKECVRDKGLWGLVNNAGISLPTAPNELLTKQDFVTILDVNLLGVIDVTLSLLPLVRRARGRVVNVSSVMGRVSLFGGGYCISKYGVEAFSDSLRRELSYFGVKVAMIEPGYFKTAVTSKERFLKSFLEIWDRSSPEVKEAYGEKFVADYKKSAEQMEQKCTQDLSLVTNCMEHALIACHPRTRYSAGWDAKLLYLPMSYMPTFLVDAIMYWVSPSPAKAL,seq_91b6708f1d46e28c,ethanol +fold1_WT_idx000272,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEATKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAVEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY,seq_66391f85e632a78f,ethanol +fold1_WT_idx000277,test,OCC1(O)OC[C@@H](O)[C@@H](O)[C@H]1O,MSPSAVDDAPKATGAAISVKPNIGVFTNPKHDLWISEAEPSADAVKSGADLKPGEVTIAVRSTGICGSDVHFWHAGCIGPMIVEGDHILGHESAGEVIAVHPTVSSLQIGDRVAIEPNIICNACEPCLTGRYNGCEKVEFLSTPPVPGLLRRYVNHPAVWCHKIGNMSWENGALLEPLSVALAGMQRAKVQLGDPVLVCGAGPIGLVSMLCAAAAGACPLVITDISESRLAFAKEICPRVTTHRIEIGKSAEETAKSIVSSFGGVEPAVTLECTGVESSIAAAIWASKFGGKVFVIGVGKNEISIPFMRASVREVDIQLQYRYSNTWPRAIRLIESGVIDLSKFVTHRFPLEDAVKAFETSADPKSGAIKVMIQSLD,seq_fa688afcf09e58e4,1-octanol +fold1_WT_idx000280,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MNILLFGKTGQVGWELQRSLAPVGNLIALDVHSKEFCGDFSNPKGVAETVRKLRPDVIVNAAAHTAVDKAESEPELAQLLNATSVEAIAKAANETGAWVVHYSTDYVFPGTGDIPWQETDATSPLNVYGKTKLAGEKALQDNCPKHLIFRTSWVYAGKGNNFAKTMLRLAKERQTLSVINDQYGAPTGAELLADCTAHAIRVALNKPEVAGLYHLVAGGTTTWHDYAALVFDEARKAGITLALTELNAVPTSAYPTPASRPGNSRLNTEKFQRNFDLILPQWELGVKRMLTEMFTTTTI,seq_5a44bd00b077db95,1-octanol +fold1_MD_idx000285,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRLLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM,seq_42f2405494cc6b4f,1-octanol +fold1_MD_idx000290,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRNLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM,seq_c5971b7664e9d317,1-octanol +fold1_MD_idx000296,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MQFNVAIMTKRTFGVIGLAVMGENLALNVESRGFPIAVFNRTPNKTEKFMAERAVGKDIKAAYTVEEFVQLLERPRKILVMVKAGGPVDAVINELKPLLEEGDMIIDGGNSLYEDTERRTKDLEATGLGFVGMGVSGGEEGALLGPSLMPGGTPAAYKELEPILTKIAAQVEDPDNPACVTFIGPGGAGHYVKMVHNGIEYGDMQLIAEAYDILKNGLGLSNEQLHEVFGQWNQTDELNSFLIEISTDIFAKKDPETGGHLIDYILDAAGQKGTGRWTVMSGLELGVPIPTIYAAVNARVMSSLKEERVAASGQLSGPSKTFSGDVEAWIPKVRDALYCSKMCSYAQGMALIAKASQEFGYDVNLPEIARIWKGGCIIRAGFLDKIKKAFKDNPQLPNLLLAPEFKQSILDRQGPWREVLMLANEMGIAVPAFSSSLDYFDSYRRAVLPQNLTQAQRDYFGAHTYERTDKPRGEFFHTEWLD,seq_a05fbc3fb04e57f9,4-oxoretinal +fold1_MD_idx000307,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MKSHIGLIGLAVMGQNLALNIARKGYKVSVYDIIAQRTEEFVKNRVTNEEIEPHYDIESFVKSLERPRKIILMVKAGKPVDDTISQLLPHLEPGDLIIDGGNSHYMDTERRFKELSEKGILFLGMGVSGGEYGALHGPSLMPGGSREAYNLVEEILLEIAAKTEDGPCCTYVGERSAGHFVKMVHNGIEYAIMQAIAEVYHIMRDVLSLSSEEMSSIFEEWNRGELSSFLVEITYKILRKKDEETGKPMVDVILDKAEQKGTGKWTSQAALDLGIPTPSINLAVVERVISHFKDIRTRLSKLYNKRRSATQGSEEFLRDLRNSLFFAMFMAFSQGMWLIAEASKEFGYGVSLSEVLRIWKGGCIIRAKLIDTLRRYISNENAYLLENEEVMNLLKGKIDSLKNILKASIENEIPVPVLSSSYNYFMSLTEERLPANLIQAQRDFFGAHTFERVDREGVFHINWEEGEIG,seq_1fd20748ef3aae2f,indole-3-ethanol +fold1_WT_idx000319,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAHVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY,seq_d446e9e7dd34dcb0,nad+ +fold1_MD_idx000322,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKESIAEKDADWRKATENGFKVGTYEELIPQADLVINLTPDKVHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG,seq_51afe312fa5e9e51,nad+ +fold1_MD_idx000329,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKEAIAEKQASWRKATENGFKVGTYEELIPQADLVINLTPDKQHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG,seq_dc340bdd159a067f,nad+ +fold1_MD_idx000334,test,O=C(O)CCC(=O)C(=O)O,MAKVSLEKDKIKFLLVEGVHQKALESLRAAGYTNIEFHKGALDDEQLKESIRDAHFIGLRSRTHLTEDVINAAEKLVAIGCFCIGTNQVDLDAAAKRGIPVFNAPFSNTRSVAELVIGELLLLLRGVPEANAKAHRGVWNALAAGSFEARGKKLGIIGYGHIGTQLGILAESLGMYVYFYDIENKLPLGNATQVQHLSDLLNMSDVVSLHVPENPSTKNMMGAKEISLMKPGSLLINASRGTVVDIPALCDALASKHLAGAAIDVFPTEPATNSDPFTSPLCEFDNVLLTPHIGGSTQEAQENIGLEVAGKLIKYSDNGSTLSAVNFPEVSLPLHGGRRLMHIHENRPGVLTALNKIFAEQGVNIAAQYLQTSAQMGYVVIDIEADEDVAEKALQAMKAIPGTIRARLLY,seq_f01603d658581331,nad+ +fold1_MD_idx000337,test,O=C(O)CCC(=O)C(=O)O,MAKVSLEKDKIKFLLVEGVHQKALESLRAAGYTNIEFHKGALDDEQLKESIRDAHFIGLRSRTHLTEDVINAAEKLVAIGCFCIGTNQVDLDAAAKRGIPVFNAPFSNTRSVAELVIGELLLLLRGVPEANAKAHRGVGNKLAAGSFEARGKKLGIIGYGHIGTQLGILAESLGMYVYFYDIENKLPLGNATQVQHLSDLLNMSDVVSLHVPENPSTKNMMGAKEISLMKPGSLLINASRGTVVDIPALCDALASKHLAGAAIDVFPTEPATNSDPFTSPLCEFDNVLLTPHIGGSTQEAQENIGLEVAGKLIKYSDNGSTLSAVNFPEVSLPLHGGRRLMHIHENRPGVLTALNKIFAEQGVNIAAQYLQTSAQMGYVVIDIEADEDVAEKALQAMKAIPGTIRARLLY,seq_4bf5533f81cf68e7,nad+ +fold1_WT_idx000341,test,OC1OC[C@H](O)[C@H](O)[C@H]1O,MALRWGIVSAGLISSDFTTVLRLLPRSEHQVVAVAARDLSRAKEFARKHDIPKAYGSYEELAKDPNVEVAYIGTQHPQHKATVLLCLAAGKAVLCEKPMGVNAAEVREMVAEARSRGLFLMEAIWTRFFPAVEALRSVLAQETLGDLRVVQANFGKSIANVPRSVDWAQAGGSLLDLGIYCLQFISMVYGGQKPEKISAVGRRYETGVDDTVSVLLQYPGGVQGSFTCSITSQLSNTVSVSGTKGMAQILDPCWCPTELVVKGEHKEFPLPSAPGEEFNYTNGMGMCYEAKHVRECLKKGLKESPMITLAESELLADILEEVRKAIGVTFPQDKC,seq_f0944df0e31d9d99,nad+ +fold1_WT_idx000343,test,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O,MALRWGIVSAGLISSDFTTVLRLLPRSEHQVVAVAARDLSRAKEFARKHDIPKAYGSYEELAKDPNVEVAYIGTQHPQHKATVLLCLAAGKAVLCEKPMGVNAAEVREMVAEARSRGLFLMEAIWTRFFPAVEALRSVLAQETLGDLRVVQANFGKSIANVPRSVDWAQAGGSLLDLGIYCLQFISMVYGGQKPEKISAVGRRYETGVDDTVSVLLQYPGGVQGSFTCSITSQLSNTVSVSGTKGMAQILDPCWCPTELVVKGEHKEFPLPSAPGEEFNYTNGMGMCYEAKHVRECLKKGLKESPMITLAESELLADILEEVRKAIGVTFPQDKC,seq_f0944df0e31d9d99,nad+ +fold1_MD_idx000343,test,COc1cc(C)ccc1O,MSKTQEFRPLTLPPKLSLSDFNEFIQDIIRIVGSENVEVISSKDQIVDGSYMKPTHTHDPHHVMDQDYFLASAIVAPRNVADVQSIVGLANKFSFPLWPISIGRNSGYGGAAPRVSGSVVLDMGKNMNRVLEVNVEGAYCVVEPGVTYHDLHNYLEANNLRDKLWLDVPDLGGGSVLGNAVERGVGYTPYGDHWMMHSGMEVVLANGELLRTGMGALPDPKRPETMGLKPEDQPWSKIAHLFPYGFGPYIDGLFSQSNMGIVTKIGIWLMPNPRGYQSYLITLPKDGDLKQAVDIIRPLRLGMALQNVPTIRHILLDAAVLGDKRSYSSRTEPLSDEELDKIAKQLNLGRWNFYGALYGPEPIRRVLWETIKDAFSAIPGVKFYFPEDTPENSVLRVRDKTMQGIPTYDELKWIDWLPNGAHLFFSPIAKVSGEDAMMQYAVTKKRCQEAGLDFIGTFTVGMREMHHIVCIVFNKKDLIQKRKVQWLMRTLIDDCAANGWGGYRTHLAFMDQIMETYNWNNSSFLRFNEVLKNAVDPNGIIAPGKSGVWPSQYSHVTWKL,seq_b0f1fb8792894b03,nad+ +fold1_WT_idx000346,test,OC1OC[C@@H](O)[C@H](O)[C@H]1O,MASGNPYTLKWGIMATGGIAETFCKDLLCNPAIRGADDVRHEIVAVASSSSSKRAEEFLQRIDGAFDAKTYGSYPELVADPNVDIVYVATPHSHHFQNTMLALEAGKNVLCEKAFTVTAAQARKLVETAKAKKLFLMEAVWTRYFPLSIKIRELIAAGEIGTVFRTIADLSINANSEQGQALKFADSHRMVNPDLAGGATLDLGVYPLTWVFQTLYHLQPEEDKEAPTVVASSNKYTTGADENTAIICSFPRHNSIGIASTTMRADTDPEKDTIPAVRIQGSKGEIQVFFPTYRPLKYKVVKTNGEAQTVDCPIPGDPARKGSGHGMFWEADECARCLRDGKLESATLPWKESIVIMETMEEALRQGGVTYPELITTDVYDPKSPLNTGNQ,seq_bcf97a5afbe8176c,nad+ +fold1_MD_idx000354,test,O=O,MSQNLFNVEDYRKLRQKRLPKMVYDYLEGGAEDEYGVKHNRDVFQQWRFKPKRLVDVSRRSLQAEVLGKRQSMPLLIGPTALNGALWPKGDLALARAATKAGIPFVLSTASNMSIEDLARQCDGDLWFQLYVIHREIAQGMVLKALHTGYTTLVLTTDVAVNGYRERDLHNRFKIPMSYSAKVVLDGCLHPRWSLDFVRHGMPQLANFVSSQTSSLEMQAALMSRQMDASFNWEALRWLRDLWPHKLLVKGLLSAEDADRCIAEGADGVILSNHGGRQLDCAISPMEVLAQSVAKTGKPVLIDSGFRRGSDIVKALALGAEAVLLGRATLYGLAARGETGVDEVLTLLKADIDRTLAQIGCPDITSLSPDYLQNEGVTNTAPVDHLIGKGTHA,seq_2f2e29fe057fb1cd,nad+ +fold1_MD_idx000372,test,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDLMRPMDITDPHK,seq_dba0dff6a3548ce6,methanol +fold1_WT_idx000373,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MPSNCRRFEGKVAIVTAATKGIGLAIAERLLDEGASVVIGSRNQKNVDEAIEYLKNKGLTKVAGIAGHIASTDDQKKLVDFTLQKFGKINILVNNHGINPAFGHILEVSDQVWDKLFEVNVKAGFQMTKLVHPHIAKEGGGAIIFNASYSAYKSPPGIAAYGVTKTTLVGLTRALAMGLAKDNIRVNGIAPGVIKTKMSQVLWDGGEDAEKELTDIQEIALGRLGVPDDCAGTVAYLASDDSSYITGEMIIIAGGVQARL,seq_327e2189b817251d,methanol +fold1_MD_idx000375,test,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHALEHEDYDMMRPMDITDPHK,seq_c549cf8fe5d4bbbd,methanol +fold1_WT_idx000384,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MGIMEAERKTTGWAARDPSGILSPYTYTLRETGPEDVNIRIICCGICHTDLHQTKNDLGMSNYPMVPGHEVVGEVVEVGSDVSKFTVGDIVGVGCLVGCCGGCSPCERDLEQYCPKKIWSYNDVYINGQPTQGGFAKATVVHQKFVVKIPEGMAVEQAAPLLCAGVTVYSPLSHFGLKQPGLRGGILGLGGVGHMGVKIAKAMGHHVTVISSSNKKREEALQDLGADDYVIGSDQAKMSELADSLDYVIDTVPVHHALEPYLSLLKLDGKLILMGVINNPLQFLTPLLMLGRKVITGSFIGSMKETEEMLEFCKEKGLSSIIEVVKMDYVNTAFERLEKNDVRYRFVVDVEGSNLDA,seq_dca89c34f335649e,methanol +fold1_MD_idx000385,test,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEESEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGEFIQVGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPEYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTGAPKVGTTEIWSIINPGRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEEGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDRHK,seq_4ab48291910e1be3,glycol +fold1_MD_idx000386,test,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEESEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGEFIQVGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPEYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTGAPKVGTTEIWSIINPGRGIHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEEGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDRHK,seq_0150990be78d7d5c,glycol +fold1_WT_idx000386,test,O=C/C=C/c1ccc(O)cc1,MVDQNKAFGWAANDESGVLSPFHFSRRENGENDVTVKILFCGVCHSDLHTIKNHWGFSRYPIIPGHEIVGIATKVGKNVTKFKEGDRVGVGVIIGSCQSCESCNQDLENYCPKVVFTYNSRSSDGTSRNQGGYSDVIVVDHRFVLSIPDGLPSDSGAPLLCAGITVYSPMKYYGMTKESGKRLGVNGLGGLGHIAVKIGKAFGLRVTVISRSSEKEREAIDRLGADSFLVTTDSQKMKEAVGTMDFIIDTVSAEHALLPLFSLLKVNGKLVALGLPEKPLDLPIFSLVLGRKMVGGSQIGGMKETQEMLEFCAKHKIVSDIELIKMSDINSAMDRLAKSDVRYRFVIDVANSLLPESSAEILTEQVDHGVSITSRF,seq_fef20af929c83d85,glycol +fold1_MD_idx000388,test,COc1ccccc1O,MNTDRRTLLKLTAGLLLSPLARGQASFPEPPVLKSREGLLEVRLKAAPTPVTVAGREARLWTYGGSFPGPTLRVRPGDTVRLELENLLPESTNLHWHGLPISPKVDDPFLEIPPRETWSYVFTVPQDLAGTFWYHPHLHGRVAPQLFAGLAGAIVVESPVDGIPELREAEEHLLVLKDLELASGRPAAHTPMDWINGKEGNLLLVNGASRPTLRASKATLRLRLLNASNARYYRLQLEGHPLYLIASDGGFLEEPYEVPELLLAPGERAEVLVRFQKEGAFRLLALPYDRGVHMMGGMEHMGHGGMAMGTSQRPQTLLTLVAPPRPKPLPLPKALAKLPALSPNQARVTRRITFTEDMMAGRFFINGKTFDHRRVDFRGRVGDLEVWELENQGDMDHPFHLHTHPFQVLSVNGKAFPYRALKDVVNLKAKEVVRLLVPLKDLPGKTVFHCHIVEHDDRGMMGVLEVG,seq_12c04e68f46140dd,glycol +fold1_MD_idx000390,test,COc1ccccc1O,MNTDRRTLLKLTAGLLLSPLARGQASFPEPPVLKSREGLLEVRLKAAPTPVTVAGREARLWTYGGSFPGPTLRVRPGDTVRLELENLLPESTNLHWHGLPISPKVEDPFLEIPPRETWSYVFTVPQDLAGTFWYHPHLHGRVAPQLFAGLAGAIVVESPVDGIPELREAEEHLLVLKDLELASGRPAAHTPMDWINGKEGNLLLVNGASRPTLRASKATLRLRLLNASNARYYRLQLEGHPLYLIASDGGFLEEPYEVPELLLAPGERAEVLVRFQKEGAFRLLALPYDRGVHMMGGMEHMGHGGMAMGTSQRPQTLLTLVAPPRPKPLPLPKALAKLPALSPNQARVTRRITFTEDMMAGRFFINGKTFDHRRVDFRGRVGDLEVWELENQGDMDHPFHLHTHPFQVLSVNGKAFPYRALKDVVNLKAKEVVRLLVPLKDLPGKTVFHCHIVEHEDRGMMGVLEVG,seq_c60f5e9cb5a33dca,glycol +fold1_WT_idx000393,test,COc1cc(/C=C/C=O)ccc1O,MGKVLEKEAFGLAAKDESGILSPFSFSRRATGEKDVRFKVLFCGICHTDLSMAKNEWGLTTYPLVPGHEIVGVVTEVGAKVKKFNAGDKVGVGYMAGSCRSCDSCNDGDENYCPKMILTSGAKNFDDTMTHGGYSDHMVCAEDFIIRIPDNLPLDGAAPLLCAGVTVYSPMKYHGLDKPGMHIGVVGLGGLGHVAVKFAKAMGTKVTVISTSERKRDEAVTRLGADAFLVSRDPKQMKDAMGTMDGIIDTVSATHPLLPLLGLLKNKGKLVMVGAPAEPLELPVFPLIFGRKMVVGSMVGGIKETQEMVDLAGKHNITADIELISADYVNTAMERLAKADVKYRFVIDVANTMKPTP,seq_94dce09538162c14,glycol +fold1_MD_idx000400,test,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MNLEKFVDELPIPEVAEPVKKNPRQTYYEIAMEEVFLKVHSDLPPTKLWTYNGGLPGPTIKANRNEKVKVKWMNKLPLKHFLPVDHTIHAGHHDEPEVKTVVHLHGGVTPASSDGYPEAWFSRDFEATGPFFEREVYEYPNHQQACTLWYHDHAMALTRLNVYAGLAGFYLISDAFEKSLELPKDEYDIPLMIMDRTFQEDGALFYPSRPNNTPEDSDLPDPSIVPFFCGETILVNGKVWPYLEVEPRKYRFRILNASNTRTYELHLDNDATILQIGSDGGFLPRPVHHQSFSIAPAERFDVIIDFSAYENQTIVLKNKAGCGQEVNPETDANIMQFKVTRPLKGRAAKTLRPIFKPLPPLRPSRADNERTLTLTGTQDKYGRPIWLLDNQFWNDPVTENPRLGSVEVWNIVNPTRLTHPIHLHLVQFRVIDRRPFDTDIYQSTGEIVYTGPNEAPPLHEQGYKDTIQAHAGEVIRIIARFVPYSGRYVWHCHILEHEDYDMMRPMDIIQ,seq_e95fa2e2ce9d47b6,glycol +fold1_MD_idx000407,test,COc1ccccc1O,MNTDRRTLLKLTAGLLLSPLARGQASFPEPPVLKSREGLLEVRLKAAPTPVTVAGREARLWTYGGSFPGPTLRVRPGDTVRLELENLLPESTNLHWHGLPISPKVDDPFLEIPPRETWSYVFTVPQDLAGTFWYHPHLHGRVAPQLFAGLAGAIVVESPVDGIPELREAEEHLLVLKDLELASGRPAAHTPMDWINGKEGNLLLVNGASRPTLRASKATLRLRLLNASNARYYRLQLEGHPLYLIASDGGFLEEPYEVPELLLAPGERAEVLVRFQKEGAFRLLALPYDRGVHMMGGMEHMGHGGMAMGTSQRPQTLLTLVAPPRPKPLPLPKALAKLPALSPNQARVTRRITFTEDMMAGRFFINGKTFDHRRVDFRGRVGDLEVWELENQGDMDHPFHLHTHPFQVLSVNGKAFPYRALKDVVNLKAKEVVRLLVPLKDLPGKTVFHCHIVEHEDRGAMGVLEVG,seq_610f923ebe4de2e3,16-hydroxyhexadecanoic acid +fold1_WT_idx000415,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MNNFNLHTPTRILFGKGAIAGLREQIPHDARVLITYGGGSVKKTGVLDQVLDALKGMDVLEFGGIEPNPAYETLMNAVKLVREQKVTFLLAVGGGSVLDGTKFIAAAANYPENIDPWHILQTGGKEIKSAIPMGCVLTLPATGSESNAGAVISRKTTGDKQAFHSAHVQPVFAVLDPVYTYTLPPRQVANGVVDAFVHTVEQYVTKPVDAKIQDRFAEGILLTLIEDGPKALKEPENYDVRANVMWAATQALNGLIGAGVPQDWATHMLGHELTAMHGLDHAQTLAIVLPALWNEKRDTKRAKLLQYAERVWNITEGSDDERIDAAIAATRNFFEQLGVPTHLSDYGLDGSSIPALLKKLEEHGMTQLGENHDITLDVSRRIYEAAR,seq_f0f77afcd3d33e97,16-hydroxyhexadecanoic acid +fold1_WT_idx000421,test,O=Cc1ccc([N+](=O)[O-])cc1,MAASCVLLHTGQKMPLIGLGTWKSEPGQVKAAIKYALTVGYRHIDCAAIYGNELEIGEALQETVGPGKAVPREELFVTSKLWNTKHHPEDVEPALRKTLADLQLEYLDLYLMHWPYAFERGDNPFPKNADGTIRYDATHYKDTWKALEALVAKGLVRALGLSNFSSRQIDDVLSVASVRPAVLQVECHPYLAQNELIAHCQARGLEVTAYSPLGSSDRAWRDPNEPVLLEEPVVQALAEKYNRSPAQILLRWQVQRKVICIPKSVTPSRILQNIQVFDFTFSPEEMKQLDALNKNLRFIVPMLTVDGKRVPRDAGHPLYPFNDPY,seq_af581415c55a97e7,16-hydroxyhexadecanoic acid +fold1_WT_idx000430,test,OC/C=C/c1ccccc1,MSTVSAYAATSATEPLTKTTITRRAVGPHDVAFDIHFAGICHSDIHTVKAEWGVPNYPVVPGHEIAGVVTEVGSEVTKYKVGDRVGVGCFVDSCRECDNCKAGLEQYCTGTGMVGTYNAIDRDGTPTHGGYSGAIVVDENYVLRIPDSLPLDAAAPLLCAGITTYSPLRHWNAGPGKKVAVIGLGGLGHVAVKLAKAMGADVTVLSQSLKKMEDGLRLGASAYYATSDPETFDKLAGSFDLILNTVSANLDLGAYLGLLKLDGALVELGLPEHPMEVPAFPLLAQRRNLTGSMIGGIPETQEMLDFCAEHDVRPEIEIITPDYINEAYERVLASDVRYRFVIDTASLRS,seq_14c3c9172485d025,16-hydroxyhexadecanoic acid +fold1_WT_idx000431,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MADYLISGGTSYVPDDGLTAQQLFNCGDGLTYNDFLILPGYIDFTADQVDLTSALTKKITLKTPLVSSPMDTVTEAGMAIAMALTGGIGFIHHNCTPEFQANEVRKVKKYEQGFITDPVVLSPKDRVRDVFEAKARHGFCGIPITDTGRMGSRLVGIISSRDIDFLKEEEHDCFLEEIMTKREDLVVAPAGITLKEANEILQRSKKGKLPIVNEDDELVAIIARTDLKKNRDYPLASKDAKKQLLCGAAIGTHEDDKYRLDLLAQAGVDVVVLDSSQGNSIFQINMIKYIKDKYPNLQVIGGNVVTAAQAKNLIDAGVDALRVGMGSGSICITQEVLACGRPQATAVYKVSEYARRFGVPVIADGGIQNVGHIAKALALGASTVMMGSLLAATTEAPGEYFFSDGIRLKKYRGMGSLDAMDKHLSSQNRYFSEADKIKVAQGVSGAVQDKGSIHKFVPYLIAGIQHSCQDIGAKSLTQVRAMMYSGELKFEKRTSSAQVEGGVHSLHSYEKRLF,seq_a863f007184482d6,16-hydroxyhexadecanoic acid +fold1_MD_idx000431,test,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MGALDRRGFNRRVLLGGAAVATSLSLAPEARSDAGPAQAAPGGEVRRIKLYAERLADGQMGYGLEKGRATIPGPLIELNEGDTLHIEFENTMDVRASLHVHGLDYEVSSDGTTLNKSDVEPGGTRTYTWRTHAPGRRSDGTWRAGSAGYWHYHDHVVGTEHGTGGIRKGLYGPVIVRRKGDVLPDATHTIVFNDMLINNRPAHSGPNFEATVGDRVEFVMITHGEYYHTFHMHGHRWADNRTGMLTGPDDPSQVVDNKIVGPADSFGFQVIAGEGVGAGAWMYHCHVQSHSDMGAVGLFLVKKTDGTIPGYEPHEHSGQRAEHHH,seq_af87ae9a3880035a,16-hydroxyhexadecanoic acid +fold1_WT_idx000434,test,O,MAAVRDYKTALEFAKSLPRLDGLSVQELMDSKTRGGLTYNDFLVLPGLVDFPSSEVSLQTKLTRNITLNTPFVSSPMDTVTESEMAIFMALLGGIGFIHHNCTPEDQADMVRRVKNYENGFINNPIVISPTTTVGEAKSMKERFGFSGFPVTEDGKRNGKLMGIVTSRDIQFVEDNSLLVQDVMTKNPVTGAQGITLSEGNEILKKIKKGKLLIVDDNGNLVSMLSRTDLMKNQNYPLASKSATTKQLLCGAAIGTIDADKERLRLLVEAGLDVVILDSSQGNSIFQLNMIKWIKETFPDLEIIAGNVATREQAANLIAAGADGLRIGMGSGSICITQEVMACGRPQGTAVYNVCEFANQFGIPCMADGGVQNIGHITKALALGSSTVMMGGMLAGTTESPGEYFYQDGKRLKAYRGMGSIDAMQKTGTKGNASTSRYFSESDSVLVAQGVSGAVVDKGSIKKFIPYLYNGLQHSCQDIGYKSLTLLKENVQSGKVRFEFRTASAQLEGGVHNLHSYEKRLHN,seq_5141329fece12fc6,benzyl alcohol +fold1_MD_idx000434,test,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MGALDRRGFNRRVLLGGAAVATSLSLAPEARSDAGPAQAAPGGEVRRIKLYAERLADGQMGYGLEKGRATIPGPLIELNEGDTLHIEFENTMDVRASLHVHGLDYEVSSDGTTLNKSDVEPGGTRTYTWRTHAPGRRSDGTWRAGSAGYWHYHDHVVGTEHGTGGIRKGLYGPVIVRRKGDVLPDATHTIVFNDMLINNRPAHSGPNFEATVGDRVEFVMITHGEYYHTFHMHGHRWADNRTGMLTGPDDPSQVVDNKIVGPADSFGFQVIAGEGVGAGAWMYHCHVQSHSDGGLVGLFLVKKTDGTIPGYEPHEHSGQRAEHHH,seq_5e0a42cfbae8132b,benzyl alcohol +fold1_WT_idx000438,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MADGWDAEKIFNTTVFGFTYDDLILMPGHIDFGVNDVDLSTRITRNLHVRTPIVSSPMDTVTEHRMAIGCALMGGMGVIHNNMETARQVAEVQKVKRYENGFILDPFVLRPSDSVADVYRIKEKYGYSSVPITDTGMLGGKLLGIVTSRDIDFLTDVHTPLSEVMTSDLVVGHEPVQLAEANELLRESKKGKLPIVNDNFELVALISRNDLKKNREFPLASKDSNKQLLVGAAVSTKPHDIERAKALQEAGADVLVVDSSQGDSIYQVDLVKRLKAAFPELQIIGGNVVTARQAKSLIDAGVDGLRIGMGSGSICTTQVVCAVGRAQATAVYHVCKYAREHGDVPCIADGGIQNSGHVMKALALGANAVMMGSMLAGTEEAPGEYYFHNGVRVKTYRGMGSLDAMRAGTRRTASPPARGLRSPEASPSTAASSGGASRASALSEASPSAKSEASRTSTSTGSAARYFAENQTIRVAQGVSGCVVDKGTVMQLIPYVIQGVKHGMQDIGARTLRDLHAQLVGGELRFDVRSGAAQREGDVHDLHSFERKLYA,seq_154c0db32e24035e,benzyl alcohol +fold1_WT_idx000441,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MGTKNIGKGLTFEDILLVPNYSEVLPREVSLETKLTKNVSLKIPLISSAMDTVTEHLMAVGMARLGGIGIIHKNMDMESQVNEVLKVKNWISNLEKNESTPDQNLDKESTDGKDTKSNNNIDAYSNENLDNKGRLRVGAAIGVNEIERAKLLVEAGVDVIVLDSAHGHSLNIIRTLKEIKSKMNIDVIVGNVVTEEATKELIENGADGIKVGIGPGSICTTRIVAGVGVPQITAIEKCSSVASKFGIPIIADGGIRYSGDIGKALAVGASSVMIGSILAGTEESPGEKELIGDTVYKYYRGMGSVGAMKSGSGDRYFQEKRPENKMVPEGIEGRVKYKGEMEGVVYQLVGGLRSCMGYLGSASIEELWKKSSYVEITTSGLRESHVHDVEIVKEVMNYSK,seq_c26bb005b85cb7d1,benzyl alcohol +fold1_WT_idx000443,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MLRIAKEALTFDDVLLVPAHSTVLPNTADLSTQLTKTIRLNIPMLSAAMDTVTEARLAIALAQEGGIGFIHKNMSIERQAEEVRRVKKHESGVVTDPQTVLPTTTLREVKELTERNGFAGYPVVTEENELVGIITGRDVRFVTDLNQPVSVYMTPKERLVTVREGEAREVVLAKMHEKRVEKALVVDDEFHLIGMITVKDFQKAERKPNACKDEQGRLRVGAAVGAGAGNEERVDALVAAGVDVLLIDSSHGHSEGVLQRIRETRAKYPDLQIIGGNVATAAGARALAEAGCSAVKVGIGPGSICTTRIVTGVGVPQITAVADAVEALEGTGIPVIADGGIRFSGDIAKAIAAGASAVMVGSMLAGTEESPGEIELYQGRSYKSYRGMGSLGAMSKGSSDRYFQSDNAADKLVPEGIEGRVAYKGRLKEIIHQQMGGLRSCMGLTGCGTIDELRTKAEFVRISGAGIQESHVHDVTITKESPNYRLGS,seq_d984398802744365,benzyl alcohol +fold1_WT_idx000458,test,C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY,seq_59b0effc886193ca,methanol +fold1_MD_idx000460,test,[Cu+2],MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGLTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVFHYPNQQRGAILWYHDHAHALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTTNEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDPHK,seq_a8ceb49f1eff687c,ethanol +fold1_MD_idx000463,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MKVIVLGSSHGGYEAVEELLNLHPDAEIQWYEKGDFISFLSCGMQLYLEGKVKDVNSVRYMTGEKMESRGVNVFSNTEITAIQPKEHQVTVKDLVSGEERVENYDKLIISPGAVPFELDIPGKDLDNIYLMRGRQWAIKLKQKTVDPEVNNVVVIGSGYIGIEAAEAFAKAGKKVTVIDILDRPLGVYLDKEFTDVLTEEMEANNITIATGETVERYEGDGRVQKIVTDKNAYDADLVVVAVGVRPNTAWLKGTLELHPNGLIKTDEYMRTSEPDVFAVGDATLIKYNPADTEVNIALATNAMKQGRFAVKNLEEPVKPFPGVQGSSGLAVFDYKFASTGINEVMAQKLGKETKAVTVVEDYLMDFNPDKQKAWFKLVYDPETTQILGAQLMSKADLTANINAISLAIQAKMTIEDLAYADFFFQPAFDKPWNIINTAALEAVKQER,seq_539bb995be8bf4fc,ethanol +fold1_WT_idx000464,test,C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY,seq_59b0effc886193ca,ethanol +fold1_WT_idx000467,test,CC1(C)[C@H]2CC[C@]1(C)C(=O)C2=O,MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY,seq_59b0effc886193ca,ethanol +fold1_WT_idx000473,test,O=CC(O)CO,MASHLELNNGTKMPTLGLGTWKSPPGQVTEAVKVAIDMGYRHIDCAQVYQNEKEVGVALQEKLKEQVVKRQDLFIVSKLWCTFHDQSMVKGACQKTLSDLQLDYLDLYLIHWPTGFKPGPDYFPLDASGNVIPSDTDFVDTWTAMEQLVDEGLVKAIGVSNFNPLQIERILNKPGLKYKPAVNQIECHPYLTQEKLIEYCHCKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKEIAAKYNKTTAQVLIRFPIQRNLVVIPKSVTPARIAENFKVFDFELSNEDMATLLSYNRNWRVCALMSCAKHKDYPFHAEV,seq_9ebb190fc8ca57a6,ethanol +fold1_WT_idx000475,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF,seq_e2e2d86ad934a8ff,ethanol +fold1_MD_idx000475,test,OO,MGFSPLISCSAMGALILSCLLLQASNSNAQLRPDFYFLTCPSVFNIIGDIIVDELRTDPRIAASLLRLHFHDCFVRGCDASILLDNSTSFRTEKDAAPNANSARGFGVIDRMKTSLERACPRTVSCADVLTIASQISVLLSGGPWWPVPLGRRDSVEAFFDLANTALPSPFFTLAQLKKAFADVGLNRPSDLVALSGGHTFGRAQCQFVTPRLYNFNGTNRPDPTLDPTYLVQLRALCPQNGNGTVLVNFDVVTPNTFDRQYYTNLRNGKGLIQSDQELFSTPGADTIPLVNLYSSNTFAFFGAFVDAMIRMGNLRPLTGTQGEIRQNCRVVNSRIRGMENDDGVVSSI,seq_d0058682ca43f634,ethanol +fold1_MD_idx000476,test,N[C@@H](Cc1c[nH]c2ccc(F)cc12)C(=O)O,MPVDKNLRDLEPGIHTDLEGRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQAQTSELWLKLLAHELRAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVLETLTPSEYMGFRDVLGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAGQARLREVLEAPSLYEEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPVFERIYENTDRYWREYSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTGGSSGVGFLQQALALTFFPELFDVRTSVGVDNRPPQGSADAGKR,seq_a23dee1a3c4d0ae9,ethanol +fold1_MD_idx000479,test,NC(Cc1c[nH]c2cc(F)ccc12)C(=O)O,MPVDKNLRDLEPGIHTDLEGRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQSQTSELWLKLLAHELRAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVLETLTPSEYMGFRDVLGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAGQARLREVLEAPSLYEEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPVFERIYENTDRYWREYSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTGGSSGVGFLQQALALTFFPELFDVRTSVGVDNRPPQGSADAGKR,seq_319cb8dfe459d798,ethanol +fold1_MD_idx000480,test,N[C@@H](Cc1c[nH]c2ccc(F)cc12)C(=O)O,MPVDKNLRDLEPGIHTDLEGRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQSQTSELWLKLLAHELRAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVLETLTPSEYMGFRDVLGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAGQARLREVLEAPSLYEEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPVFERIYENTDRYWREYSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTGGSSGVGFLQQALALTFFPELFDVRTSVGVDNRPPQGSADAGKR,seq_319cb8dfe459d798,ethanol +fold1_WT_idx000483,test,O=C[C@H](O)CO,MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF,seq_e2e2d86ad934a8ff,ethanol +fold1_MD_idx000491,test,Oc1ccccc1O,MKKGVLRPGHIQLRVLNLESALAHYRDLLGLIEVDRDDFGRVYLKAWTEVDKFSLVLREADEPGMDFMGFKVVDEDALRQLERDLMAYGCAVEQLPAGELNSCGRRVRFQAPSGHHFELYADKEYTGKWGVNEVNPEAWPRDLKGMAAVRFDHALMYGDELPATYDLFTKVLGFYLAEQVLDENGTRVAQFLSLSTKAHDVAFIHHPEKGRLHHVSFHLETWEDVLRAADLISMTDTSIDIGPTRHGLTHGKTIFFFDPSGNRNEVFCGGDYNYPDHKPVTWTTDQLGKAIFYHDRILNERFMTVLT,seq_dae59c05d13113d8,1-octanol +fold1_WT_idx000498,test,O=CC=O,MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF,seq_e2e2d86ad934a8ff,12-hydroxydodecanoic acid +fold1_WT_idx000502,test,O=CC(=O)c1ccc(Cl)cc1,MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF,seq_e2e2d86ad934a8ff,nadh +fold1_MD_idx000511,test,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MYDHFNSPSIDILYDYGPFLKKCEMTGGIGSYSAGTPTPRVAIVGAGISGLVAATELLRAGVKDVVLYESRDRIGGRVWSQVFDQTRPRYIAEMGAMAFPPSATGLFHYLKKFGISTSTTFPDPGVVDTELHYRGKRYHWPAGKKPPELFRRVYEGWQSLLSEGYLLEGGSLVAPLDITAMLKSGRLEEAAIAWQGWLNVFRDCSFYNAIVCIFTGRHPPGGDRWARPEDFELFGSLGIGSGGFLPVFQAGFTEILRMVINGYQSDQRLIPDGISSLAARLADQSFDGKALRDRVCFSRVGRISREAEKIIIQTEAGEQRVFDRVIVTSSNRAMQMIHCLTDSESFLSRDVARAVRETHLTGSSKLFILTRTKFWIKNKLPTTIQSDGLVRGVYCLDYQPDEPEGHGVVLLSYTWEDDAQKMLAMPDKKTRCQVLVDDLAAIHPTFASYLLPVDGDYERYVLHHDWLTDPHSAGAFKLNYPGEDVYSQRLFFQPMTANSPNKDTGLYLAGCSCSFAGGWIEGAVQTALNSACAVLRSTGGQLSKGNPLDCINASYRY,seq_a84c14fdc7ce9eee,trans-4-methylcyclohexanol +fold1_MD_idx000515,test,NCCS(=O)(=O)O,MSERLSITPLGPYIGAQISGADLTRPLSDNQFEQLYHAVLRHQVVFLRDQAITPQQQRALAQRFGELHIHPVYPHAEGVDEIIVLDTHNDNPPDNDNWHTDVTFIETPPAGAILAAKELPSTGGDTLWTSGIAAYEALSVPFRQLLSGLRAEHDFRKSFPEYKYRKTEEEHQRWREAVAKNPPLLHPVVRTHPVSGKQALFVNEGFTTRIVDVSEKESEALLSFLFAHITKPEFQVRWRWQPNDIAIFDNRVTQHYANADYLPQRRIMHRATILGDKPFYRAG,seq_4a6f9342e6b1b7b1,2-butanol +fold1_MD_idx000516,test,CCCCCS(=O)(=O)[O-],MSERLSITPLGPYIGAQISGADLTRPLSDNQFEQLYHAVLRHQVVFLRDQAITPQQQRALAQRFGELHIHPVYPHAEGVDEIIVLDTHNDNPPDNDNWHTDVTFIETPPAGAILAAKELPSTGGDTLWTSGIAAYEALSVPFRQLLSGLRAEHDFRKAFPEYKYRKTEEEHQRWREAVAKNPPLLHPVVRTHPVSGKQALFVNEGFTTRIVDVSEKESEALLSFLFAHITKPEFQVRWRWQPNDIAIWDNRVTQHYANADYLPQRRIMHRATILGDKPFYRAG,seq_ebb9d44427204c28,2-pentanol +fold1_WT_idx000519,test,CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C=O)C(C)(C)CCC1,MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF,seq_e2e2d86ad934a8ff,heptan-2-ol +fold1_MD_idx000524,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MGKKVAIIGAGVSGLASIRSCLEEGLEPTCFEKSNDIGGLWKFSDHAEEGRASIYKSVFSNSSKEMMCFPDFPFPDDFPNFMHNSKIQEYIIAFAKEKNLLKYIQFKTFVSSVNKHPDFATTGQWDVTTERDGKKESAVFDAVMVCSGHHVYLNLPKESFPGLNHFKGKCFHSRDYKEPGVFNGKRVLVVGLGNSGCDIATELSRTAEQVMISSRSGSWVMSRVWDNGYPWDMLLVTRFGTFLKNNLPTAISDWLYVKQMNARFKHENYGLMPLNGVLRKEPVFNDELPASILCGIVSVKPNVKEFTETSAIFEDGTIFEGIDCVIFATGYSFAYPFLDESIIKSRNNEIILFKGVFPPLLEKSTIAVIGFVQSLGAAIPTVDLQSRWAAQVIKGTCTLPSMEDMMNDINEKMEKKRKWFGKSETIQTDYIVYMDELSSFIGAKPNIPWLFLTDPKLAMEVYFGPCSPYQFRLVGPGQWPGARNAILTQWDRSLKPMQTRVVGRLQKPCFFFHWLKLFAIPILLIAVFLVLT,seq_c35a1f3125ae80dc,amp +fold1_MD_idx000529,test,CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1,MGKKVAIIGAGVSGLASIRSCLEEGLEPTCFEKSNDIGGLWKFSDHAEEGRASIYKSVFSNSSKEMMCFPDFPFPDDFPNFMHNSKIQEYIIAFAKEKNLLKYIQFKTFVSSVNKHPDFATTGQWDVTTERDGKKESAVFDAVMVCSGHHVYPNLPKESFPGLNHFKGKCFHSRDYKEPGVFNGKRVLVVGLGNSGCDIATELSRTAEQVMISSRSGSWVMSRVWDNGYPWDMLLVTRFGTFLKNNLPTAISDWLYVKQMNARFKHENYGLMPLNGVLRKEPVFNDELPASILCGIVSVKPNVKEFTETSAIFEDGTIFEGIDCVIFATGYSFAYPFLDESIIKSRNNEIILFKGVFPPLLEKSTIAVIGFVQSLGAAIPTVDLQSRWAAQVIKGTCTLPSMEDMMNDINEKMEKNRKWFGKSETIQTDYIVYMDELSSFIGAKPNIPWLFLTDPKLAMEVYFGPCSPYQFRLVGPGQWPGARNAILTQWDRSLKPMQTRVVGRLQKPCFFFHWLKLFAIPILLIAVFLVLT,seq_b2c23525ddf525f8,nad+ +fold1_WT_idx000546,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MDSKHQCVKLNDGHFMPVLGFGTYAPPEVPRSKALEVTKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSTFHRPELVRPALENSLKKAQLDYVDLYLIHSPMSLKPGEELSPTDENGKVIFDIVDLCTTWEAMEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNRSKLLDFCKSKDIVLVAYSALGSQRDKRWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTAEDMKAIDGLDRNLHYFNSDSFASHPNYPYSDEY,seq_b2bd51a004a23e53,1-pentanol +fold1_MD_idx000554,test,Clc1cccc2[nH]ccc12,MLASGMLLVALLVCLTVMVLMSVWQQRKSKGKLPPGPTPLPFIGNYLQLNTEQMYNSLMKISERYGPVFTIHLGPRRVVVLCGHDAVREALVDQAEEFSGRGEQATFDWVFKGYGVVFSNGERAKQLRRFSIATLRDFGVGKRGIEERIQEEAGFLIDALRGTGGANIDPTFFLSRTVSNVISSIVFGDRFDYKDKEFLSLLRMMLGIFQFTSTSTGQLYEMFSSVMKHLPGPQQQAFQCLQGLEDFIAKKVEHNQRTLDPNSPRDFIDSFLIRMQEEEKNPNTEFYLKNLVMTTLQLFIGGTETVSTTLRYGFLLLMKHPEVEAKVHEEIDRVIGKNRQPKFEDRAKMPYMEAVIHEIQRFGDVVPMSLARRVKKDTKFRDFFLPKGTEVYPMLGSVLRDPSFFSNPQDFNPQHFLNEKGQFKKSDAFVPFSIGKRNCFGEGLARMELFLFFTTVMQNFRLKSSQSPKDIDVSPKHVGFATIPRNYTMSFLPR,seq_48f7bf681f3d8c4d,"1,6-hexanediol" +fold1_WT_idx000565,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,METYAVFGNPIAHSKSPFIHQQFAQQLNIEHPYGRVLAPINDFINTLNAFFSAGGKGANVTVPFKEEAFARADELTERAALAGAVNTLMRLEDGRLLGDNTDGVGLLSDLERLSFIRPGLRILLIGAGGASRGVLLPLLSLDCAVTITNRTVSRAEELAKLFAHTGSIQALSMDELEGHEFDLIINATSSGISGDIPAIPSSLIHPGIYCYDMFYQKGKTPFLAWCEQRGSKRNADGLGMLVAQAAHAFLLWHGVLPDVEPVIKQLQEELSA,seq_ee87ce10dfde5b3b,nadh +fold1_MD_idx000578,test,C=C(C)[C@@H]1CC=C2CCC[C@@H](C)[C@@]2(C)C1,MQFFSLVSIFLFLSFLFLLRKWKNSNSQSKKLPPGPWKIPILGSMLHMIGGEPHHVLRDLAKKYGPLMHLQLGEISAVVVTSRDMAKEVLKTHDVVFASRPKIVAMDIICYNQSDIAFSPYGDHWRQMRKICVMELLNAKNVRSFSSIRRDEVVRLIDSIRSDSSSGELVNFTQRIIWFASSMTCRSAFGQVLKGQDIFAKKIREVIGLAEGFDVVDIFPTYKFLHVLSGMKRKLLNAHLKVDAIVEDVINEHKKNLAAGKSNGALGGEDLIDVLLRLMNDTSLQFPITNDNIKAVIVDMFAAGTETSSTTTVWAMAEMMKNPSVFTKAQAEVREAFRDKVSFDENDVEELKYLKLVIKETLRLHPPCPLLVPRECREDTDINGYTIPAKTKVMVNVWALGRDPKYWDDAESFKPERFEQCSVDFFGNNFEFLPFGGGRRICPGMSFGLANLYLPLAQLLYHFDWKLPTGIMPRDLDLTELSGITIARKGGLYLNATPYQPSRE,seq_f8a27c625c9d7c19,nadp+ +fold1_WT_idx000579,test,CC(=O)C(=O)[O-],VLVGSGMIGGVMATLIVQKNLGDVVMFDIVKNMPYGKALDTSHMNVMAYSNCKVTGSNSYEDLKGADVVIVTAGFTKVPGKSDKEWNRDDLLPLNNKIMIEIGGHVKNYCPNAFIIVVTNPVDVMVQLLHKHSGVPKNKIVGLGGVLDTSRLKYYISQKLNVCPRDVNALIVAAHGNKMVPLKRYITVGGIPLQEFINNKKITDAELDAIFDRTVNTALEIVNLHASPYVAPAAAIIEMAESYIKDLKKVLICSTLLEGQYGHSDIFGGTPLVLGANGVEQVIELQLNSEEKKKFDEAI,seq_bc2aad92fa799b4e,nadp+ +fold1_WT_idx000580,test,CC(=O)Oc1c(-c2c(C)cc3c(C(C)C)c(O)c(O)c(C#N)c3c2OC(C)=O)c(C)cc2c(C(C)C)c(O)c(O)c(C#N)c12,VLVGSGMIGGVMATLIVQKNLGDVVMFDVVKNMPQGKALDTSHSNVMAYSNCKVTGSNSYDDLKGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNLCPNAFIIVVTNPVDVMVQLLFEHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNALIVGAHGNKMVLLKRYITVGGIPLQEFINNKKITDEEVEGIFDRTVNTALEIVNLLASPYVAPAAAIIEMAESYLKDIKKVLVCSTLLEGQYGHSNIFGGTPLVIGGTGVEQVIELQLNAEEKTKFDEAV,seq_2a8cf2231821c4a6,dimethylglyoxal +fold1_MD_idx000584,test,C=C(C)[C@@H]1CC=C2CCC[C@@H](C)[C@@]2(C)C1,MQFFSLVSIFLFLSFLFLLRKWKNSNSQSKKLPPGPWKLPLLGSMLHMVGGLPHHVLRDLAKKYGPLMHLQLGEVSAVVVTSPDMAKEVLKTHDIAFASRPKLLAPEIVCYNRSDIAFCPYGDYWRQMRKICVLEVLSAKNVRSFSSIRRDEVLRLVNFVRSSTSEPVNFTERLFLFTSSMTCRSAFGKVFKEQETFIQLIKEVIGLAGGFDVADIFPSLKFLHVLTGMEGKIMKAHHKVDAIVEDVINEHKKNLAMGKTNGALGGEDLIDVLLRLMNDGGLQFPITNDNIKAIIFDMFAAGTETSSSTLVWAMVQMMRNPTILAKAQAEVREAFKGKETFDENDVEELKYLKLVIKETLRLHPPVPLLVPRECREETEINGYTIPVKTKVMVNVWALGRDPKYWDDADNFKPERFEQCSVDFIGNNFEYLPFGGGRRICPGISFGLANVYLPLAQLLYHFDWKLPTGMEPKDLDLTELIGVTIARKSDLMLVATPYQPSRE,seq_c17762e8b7ef103b,"2,3-pentanedione" +fold1_WT_idx000587,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MAPKAKIVLVGSGMIGGVMATLIVQKNLGDVVLFDIVKNMPHGKALDTSHTNVMAYSNCKVSGSNTYDDLAGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKKNCPNAFIIVVTNPVDVMVQLLHQHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNAHIVGAHGNKMVLLKRYITVGGIPLQEFINNKLISDAELEAIFDRTVNTALEIVNLHASPYVAPAAAIIEMAESYLKDLKKVLICSTLLEGQYGHSDIFGGTPVVLGANGVEQVIELQLNSEEKAKFDEAIAETKRMKALA,seq_dee04a943621a3e6,"2,3-hexanedione" +fold1_MD_idx000591,test,N[C@@H](Cc1ccccc1)C(=O)O,MAAVVLENGVLSRKLSDFGQETSYIEDNSNQNGAISLIFSLKEEVGALAKVLRLFEENDINLTHIESRPSRLNKDEYEFFTYLDKRTKPVLGSIIKSLRNDIGATVHELSRDKEKNTVPWFPRTIQELDRFANQILSYGAELDADHPGFKDPVYRARRKQFADIAYNYRHGQPIPRVEYTEEEKQTWGTVFRTLKALYKTHACYEHNHIFPLLEKYCGFREDNIPQLEDVSQFLQTCTGFRLRPVAGLLSSRDFLGGLAFRVFHCTQYIRHGSKPMYTPEPDICHELLGHVPLFSDRSFAQFSQEIGLASLGAPDEYIEKLATIYWFTVEFGLCKEGDSIKAYGAGLLSSFGELQYCLSDKPKLLPLELEKTACQEYSDTEFQPLYYVAESFSDAKEKVRTFAATIPRPFSVRYDPYTQRVEVLDNTQQLKILADSINSEVGILCNALQKIKS,seq_750fd9d0f970b62e,"3,4-hexanedione" +fold1_MD_idx000596,test,N[C@@H](Cc1ccccc1)C(=O)O,MPTPSAPSPQPKGFRRAVSEQDAKQAEAVTSPRFIGRRQSLIEDARKEREAAAAAAAAAVASSEPGNPLEAVVFEERDGNAVLNLLFSLRGTKPSSLSRAVKVFETFEAKIHHLETRPAQRPLAGSPHLEYFVRFEVPSGDLAALLSSVRRVSDDVRSAREDKVPWFPRKVSELDKCHHLVTKFDPDLDLDHPGFSDQVYRQRRKLIAEIAFQYKHGEPIPHVEYTAEEIATWKEVYVTLKGLYATHACREHLEGFQLLERYCGYREDSIPQLEDVSRFLKERTGFQLRPVAGLLSARDFLASLAFRVFQCTQYIRHASSPMHSPEPDCCHELLGHVPMLADRTFAQFSQDIGLASLGASDEEIEKLSTVFWFTVEFGLCKQNGELKAYGAGLLSSYGELLHSLSEEPEVRAFDPDTAAVQPYQDQTYQPVYFVSESFNDAKDKLRNYASRIQRPFSVKFDPYTLAIDVLDSPHTIQRSLEGVQDELHTLAHALSAIS,seq_ba9dc9851eb0d88a,"1-phenyl-1,2-propanedione" +fold1_MD_idx000597,test,N[C@@H](Cc1ccc(O)cc1)C(=O)O,MPTPSAPSPQPKGFRRAVSEQDAKQAEAVTSPRFIGRRQSLIEDARKEREAAAAAAAAAVASSEPGNPLEAVVFEERDGNAVLNLLFSLRGTKPSSLSRAVKVFETFEAKIHHLETRPAQRPLAGSPHLEYFVRFEVPSGDLAALLSSVRRVSDDVRSAREDKVPWFPRKVSELDKCHHLVTKFDPDLDLDHPGFSDQVYRQRRKLIAEIAFQYKHGEPIPHVEYTAEEIATWKEVYVTLKGLYATHACREHLEGFQLLERYCGYREDSIPQLEDVSRFLKERTGFQLRPVAGLLSARDFLASLAFRVFHCTQYIRHASSPMHSPEPDCCHELLGHVPMLADRTFAQFSQDIGLASLGASDEEIEKLSTVYWFTVEFGLCKQNGELKAYGAGLLSSYGELLHSLSEEPEVRAFDPDTAAVQPYQDQTYQPVYFVSESFNDAKDKLRNYASRIQRPFSVKFDPYTLAIDVLDSPHTIQRSLEGVQDELHTLAHALSAIS,seq_686a42d7076aaecb,propioin +fold1_MD_idx000599,test,N[C@@H](Cc1ccc(O)cc1)C(=O)O,MAAVVLENGVLSRKLSDFGQETSYIEDNSNQNGAISLIFSLKEEVGALAKVLRLFEENDINLTHIESRPSRLNKDEYEFFTYLDKRTKPVLGSIIKSLRNDIGATVHELSRDKEKNTVPWFPRTIQELDRFANQILSYGAELDADHPGFKDPVYRARRKQFADIAYNYRHGQPIPRVEYTEEEKQTWGTVFRTLKALYKTHACYEHNHIFPLLEKYCGFREDNIPQLEDVSQFLQTCTGFRLRPVAGLLSSRDFLGGLAFRVFQCTQYIRHGSKPMHTPEPDICHELLGHVPLFSDRSFAQFSQEIGLASLGAPDEYIEKLATIYWFTVEFGLCKEGDSIKAYGAGLLSSFGELQYCLSDKPKLLPLELEKTACQEYSDTEFQPLYYVAESFSDAKEKVRTFAATIPRPFSVRYDPYTQRVEVLDNTQQLKILADSINSEVGILCNALQKIKS,seq_036201d2018746a0,acetoin +fold1_WT_idx000602,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MKNNGGARVVVIGAGFVGASYVFALMNQGIADEIVLIDANESKAIGDAMDFNHGKVFAPKPVDIWHGDYDDCRDADLVVICAGANQKPGETRLDLVDKNIAIFRSIVESVMASGFQGLFLVATNPVDILTYATWKFSGLPHERVIGSGTILDTARFRFLLGEYFSVAPQNVHAYIIGEHGDTELPVWSQAYIGVMPIRKLVESKGEEAQKDLERIFVNVRDAAYQIIEKKGATYYGIAMGLARVTRAILHNENAILTVSAYLDGLYGERDVYIGVPAVINRNGIREVIEIELNDDEKNRFHHSAATLKSVLARAFTR,seq_887bac72978c3dab,acetoin +fold1_WT_idx000614,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MKVFNKKVAIIGTGFVGTSIAYSMINQGIANELILVDIDKAKSEGEAIDLLDGVSWGQENVNVWAGDYQDCQDADIVVITAGANQKPGQSRLDLVSINAEIMKTIVNNIMKSGFDGILVIASNPVDVLTYVAWQASGLPVSRVIGTGTTLDTTRFRKELSQRLAIDPRNVHGYIIGEHGDSEVAVWSHTMIGTKPILEIVDTTERLTSDDLPIISDKVKNTAYEIIDRKQATYYGIGMSTARIVKAILNNEQAILPVSAYLDGQYGQQDVFTGIPAVVGNQGVTDIIELNLNAAEKELFQKSVTQLKQVMASLQPNA,seq_5e4dc3cd0b8baf57,nadh +fold1_MD_idx000622,test,CCCCCC(/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)OO,MSRQSISLRFPLLLLLLSPSPVFSADPGAPAPVNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPEIWTWLRTTLRPSPSFIHFLLTHGRWLWDFVNATFIRDTLMRLVLTVRSNLIPSPPTYNIAHDYISWESFSNVSYYTRILPSVPRDCPTPMDTKGKKQLPDAEFLSRRFLLRRKFIPDPQSTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDNLERQYQLRLFKDGKLKYQMLNGEVYPPSVEEAPVLMHYPRGIPPQSQMAVGQEVFGALPGLMLYATIWLREHNRVCDLLKAEHPTWGDEQLFQTARLILIGETIKIVIEEYVQQLSGYFLQLKFDPELLFGAQFQYRNRIAMEFNQLYHWHPLMPDSFRVGPQDYSYEQFLANTSMLVDYGVEALVDAFSRQPAGRIGGGRNIDHHILHVAVDVIKESRVLRLQPFNEYRKRFGMKPYTSFQELTGEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEMGAPFSLKGLLGNPICSPEYWKASTFGGEVGFNLVKTATLKKLVCLNTKTCPYVSFHVPDPRQEDRPGVERPPTEL,seq_fda890009aa00dae,dihydroxyacetone +fold1_WT_idx000622,test,CC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MTGTVSRRKKIAMIGSGMIGGTMGYLCVLRELADVVLFDVVTGMPEGKALDDSQATSIADTNVSVTSANQYEKIAGSDVVIITAGLTKVPGKSDKEWSRNDLLPFNAKIIREVAQGVKKYCPLAFVIVVTNPLDCMVKCFHEASGLPKNMVCGMANVLDSARFRRFIADQLEISPRDIQATVIGTHGDHMLPLARYVTVSGFPLREFIKKGKMTEAKLAEIVERTKKAGGEIVRLLGQGSAYYAPALSAITMAQAFLKDEKRVLPCSVYCQGEYGLHDMFIGLPAVIGGGGIEQVIELELTHEEQECFRKSVDDVVELNKSLAALG,seq_d6f7a0b08fc2a3d9,dihydroxyacetone +fold1_WT_idx000624,test,O=C([O-])C(=O)CO,MAPKAKIVLVGSGMIGGVMATLIVQKNLGDVVLFDIVKNMPHGKALDTSHTNVMAYSNCKVSGSNTYDDLAGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKKNCPNAFIIVVTNPVDVMVQLLHQHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNAHIVGAHGNKMVLLKRYITVGGIPLQEFINNKLISDAELEAIFDRTVNTALEIVNLHASPYVAPAAAIIEMAESYLKDLKKVLICSTLLEGQYGHSDIFGGTPVVLGANGVEQVIELQLNSEEKAKFDEAIAETKRMKALA,seq_dee04a943621a3e6,glyceraldehyde +fold1_WT_idx000629,test,C[C@H](O)C(=O)[O-],MATLKEKLIAPVAEEEATVPNNKITVVGVGQVGMACAISILGKSLADELALVDVLEDKLKGEMMDLQHGSLFLQTPKIVADKDYSVTANSKIVVVTAGVRQQEGESRLNLVQRNVNVFKFIIPQIVKYSPDCIIIVVSNPVDILTYVTWKLSGLPKHRVIGSGCNLDSARFRYLMAEKLGIHPSSCHGWILGEHGDSSVAVWSGVNVAGVSLQELNPEMGTDNDSENWKEVHKMVVESAYEVIKLKGYTNWAIGLSVADLIESMLKNLSRIHPVSTMVKGMYGIENEVFLSLPCILNARGLTSVINQKLKDDEVAQLKKSADTLWDIQKDLKDL,seq_ba6763e9f8d23bbf,l-erythrulose +fold1_MD_idx000631,test,COc1ccccc1O,MSRQSISLRFPLLLLLLSPSPVFSADPGAPAPVNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPEIWTWLRTTLRPSPSFIHFLLTHGRWLWDFVNATFIRDTLMRLVLTVRSNLIPSPPTYNIAHDYISWESFSNVSYYTRILPSVPRDCPTPMDTKGKKQLPDAEFLSRRFLLRRKFIPDPQSTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDNLERQYQLRLFKDGKLKYQMLNGEVYPPSVEEAPVLMHYPRGIPPQSQMAVGQEVFGLLPGLMLYATIWLREHNRVCDLLKAEHPTWGDEQLFQTARLILIGETIKIVIEEYVQQLSGYFLQLKFDPELLFGAQFQYRNRIAMEFNQLYHWHPLMPDSFRVGPQDYSYEQFLANTSMLVDYGVEALVDAFSRQPAGRIGGGRNIDHHILHVAVDVIKESRVLRLQPFNEYRKRFGMKPYTSFQELTGEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEMGAPFSLKGLLGNPICSPEYWKASTFGGEVGFNLVKTATLKKLVCLNTKTCPYVSFHVPDPRQEDRPGVERPPTEL,seq_b4d78790bd5d5898,d-erythrose +fold1_WT_idx000637,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MTKIFAYAIREDEKPFLKEWEDAHKDVEVEYTDKLLTPETVALAKGADGVVVYQQLDYTAETLQALADNGITKMSLRNVGVDNIDMAKAKELGFQITNVPVYSPNAIAEHAAIQAARILRQDKAMDEKVARHDLRWAPTIGREVRDQVVGVIGTGHIGQVFMQIMEGFGAKVIAYDIFRNPELEKKGYYVDSLDDLYKQADVISLHVPDVPANVHMINDESIAKMKQDVVIVNVSRGPLVDTDAVIRGLDSGKIFGYAMDVYEGEVGIFNEDWEGKEFPDARLADLIARPNVLVTPHTAFYTTHAVRNMVVKAFDNNLELVEGKEAETPVKVG,seq_9e6226e2d4addfd6,d-threose +fold1_WT_idx000638,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MKIIAYAVRDDERPFFDTWMKENPDVEVKLVPELLTEDNVDLAKGFDGADVYQQKDYTAEVLNKLADEGVKNISLRNVGVDNLDVPTVKARGLNISNVPAYSPNAIAELSVTQLMQLLRQTPLFNKKLAKQDFRWAPDIAKELNTMTVGVIGTGRIGRAAIDIFKGFGAKVIGYDVYRNAELEKEGMYVDTLDELYAQADVITLHVPALKDNYHMLNADAFSKMKDGAYILNFARGTLIDSEDLIKALDSGKVAGAALDTYEYETKIFNKDLEGQTIDDKVFMNLFNRDNVLITPHTAFYTETAVHNMVHVSMNSNKQFIETGKADTQVKFD,seq_14d85c7f6dddf899,d-threose +fold1_WT_idx000644,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MTKVFAYAIRKDEEPFLNEWKEAHKDIDVDYTDKLLTPETAKLAKGADGVVVYQQLDYTADTLQALADAGVTKMSLRNVGVDNIDMDKAKELGFQITNVPVYSPNAIAEHAAIQAARVLRQDKRMDEKMAKRDLRWAPTIGREVRDQVVGVVGTGHIGQVFMRIMEGFGAKVIAYDIFKNPELEKKGYYVDSLDDLYKQADVISLHVPDVPANVHMINDKSIAEMKDGVVIVNCSRGRLVDTDAVIRGLDSGKIFGFVMDTYEDEVGVFNKDWEGKEFPDKRLADLIDRPNVLVTPHTAFYTTHAVRNMVVKAFNNNLKLINGEKPDSPVALNKNKF,seq_9b2db7df90abad82,l-threose +fold1_MD_idx000646,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MKNVGFIGWRGMVGSVLMQRMVEERDFDAIRPVFFSTSDLGQAAPSFGGTTGTLQDAFDLEALKALDIIVTCQGGDYTNEIYPKLRESGWQGYWIDAASSLRMKDDAIIILDPVNQDVITDGLNNGIRTFVGGNCTVSLMLMSLGGLFANDLVDWVSVATYQAASGGGARHMRELLTQMGHLYGHVADELATPSSAILDIERKVTTLTRSGELPVDNFGVPLAGSLIPWIDKQLDNGQSREEWKGQAETNKILNTSSVIPVDGLCVRVGALRCHSQAFTIKLKKDVSIPTVEELLAAHNPWAKVVPNDREITMRELTPAAVTGTLTTPVGRLRKLNMGPEFLSAFTVGDQLLWGAAEPLRRMLRQLA,seq_9f7bb865f693ae93,l-threose +fold1_WT_idx000649,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MDVTAKYELIGLMAYPIRHSLSPEMQNKALEKAGLPFTYMAFEVDNDSFPGAIEGLKALKMRGTGVSMPNKQLACEYVDELTPAAKLVGAINTIVNDDGYLRGYNTDGTGHIRAIKESGFDIKGKTMVLLGAGGASTAIGAQGAIEGLKEIKLFNRRDEFFDKALAFAQRVNENTDCVVTVTDLADQQAFAEALASADILTNGTKVGMKPLENESLVNDISLLHPGLLVTECVYNPHMTKLLQQAQQAGCKTIDGYGMLLWQGAEQFTLWTGKDFPLEYVKQVMGFGA,seq_a5f65f831ba2bad5,d-ribulose +fold1_MD_idx000655,test,O=P(=O)[O-],MLPKLVITHRVHDEILQLLAPHCELMTNQTDSTLTREEILRRCRDAQAMMAFMPDRVDADFLQACPELRVVGCALKGFDNFDVDACTARGVWLTFVPDLLTVPTAELAIGLAVGLGRHLRAADAFVRSGEFQGWQPQFYGTGLDNATVGILGMGAIGLAMADRLQGWGATLQYHERKALDTQTEQRLGLRQVACSELFASSDFILLALPLNADTQHLVNAELLALVRPGALLVNPCRGSVVDEAAVLAALERGQLGGYAADVFEMEDWARADRPRLIDPALLAHPNTLFTPHIGSAVRAVRLEIERCAAQNIIQVLAGARPINAANRLPKAEPAAC,seq_d5ef3b30f3ca938b,d-xylulose +fold1_WT_idx000655,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MNRWGLIGASTIAREWVIGAIRATGGEVVSMMSTSAERGAAYATENGIGKSVTSVEELVGDPDVDAVYVSTTNELHREQTLAAIRAGKHVLCEKPLAMTLEDAREMVVAAREAGVVLGTNHHLRNAAAHRAMRDAIAEGRIGRPIAARVFHAVYLPPHLQGWRLERPEAGGGVILDITVHDADTLRFVLNDDPAEAVAISHSAGMGKEGVEDGVMGGVRFQSGVIAQFHDAFTTKFAETGFEVHGTEGSLIGRNVMTQKPVGTVTLRNAEGESQLPLDPANLYETALAAFHSAIEGHGQPSATGEDGVWSLATGLAVVKAAATGQAAEIETGL,seq_c0bbb080a3ffc717,d-xylulose +fold1_MD_idx000680,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MDLSAASHRIPLSDGNSIPIIGLGTYSEPKSTPKGACATSVKVAIDTGYRHIDGAYIYQNEHEVGEAIREKIAEGKVRREDIFYCGKLWATNHVPEMVRPTLERTLRVLQLDYVDLYIIEVPMAFKPGDEIYPRDENGKWLYHKSNLCATWEAMEACKDAGLVKSLGVSNFNRRQLELILNKPGLKHKPVSNQVECHPYFTQPKLLKFCQQHDIVITAYSPLGTSRNPIWVNVSSPPLLKDALLNSLGKRYNKTAAQIVLRFNIQRGVVVIPKSFNLERIKENFQIFDFSLTEEEMKDIEALNKNVRFFELLMWRDHPEYPFHDEY,seq_e71bfc541e250692,nadp+ +fold1_MD_idx000684,test,C/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MNKISQRLLFLFLHFYTIVCFIQNNTQKTFHNVLHNEQIRGKEKAFYRKEKRENIFIGNKMKHLNNMNNTHNNNHYMEKEEQDASNIYKIKEENKNEDICFIAGIGDTNGYGWGIAKELSKRNVKIIFGIWPPVYNIFMKNYKNGKFDNDMIIDKDKKMNILDMLPFDASFDTANDIDEETKNNKRYNMLQNYTIEDVANLIHQKYGKINMLVHSLADAKEVQKDLLNTSRKGYLDALSKSSYSLISLCKYFVNIMKPQSSIISLTYHASQKVVPGYGGGMSSAKAALESDTRVLAYHLGRNYNIRINTISAGPLKSRAATAINKLNNTYENNTNQNKNRNSHDVHNIMNNSGEKEEKKNSASQNYTFIDYAIEYSEKYAPLRQKLLSTDIGSVASFLLSRESRAITGQTIYVDNGLNIMFLPDDIYRNENE,seq_b0104d733b792b98,xylitol +fold1_MD_idx000687,test,C/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MNKISQRLLFLFLHFYTIVCFIQNNTQKTFHNVLHNEQIRGKEKAFYRKEKRENIFIGNKMKHLNNMNNTHNNNHYMEKEEQDASNIYKIKEENKNEDICFIAGIGDTNGYGWGIAKELSKRNVKIIFGIWPPVYNIFMKNYKNGKFDNDMIIDKDKKMNILDMLPFDASFDTANDIDEETKNNKRYNMLQNYTIEDVANLIHQKYGKINMLVHSLANAKEVQKDLLNTSRKGYLDALSKSSYSLISLCKYFVNIMKPQSSIISLTYHASQKVVPGYGGGMSSAKAALESDTRVLAYHLGRNYNIRINTISAGPLKSRAATAINKLNNTYENNTNQNKNRNSHDVHNIMNNSGEKEEKKNSASQNYTIIDYAIEYSEKYAPLRQKLLSTDIGSVASFLLSRESRAITGQTIYVDNGLNIMFLPDDIYRNENE,seq_f547fadbdbec68db,nad+ +fold1_WT_idx000690,test,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAHVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY,seq_d446e9e7dd34dcb0,nadp+ +fold1_WT_idx000692,test,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEATKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAVEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY,seq_66391f85e632a78f,l-erythrulose +fold1_MD_idx000693,test,O=C([O-])/C=C/C(=O)[O-],ADNLAEFHVQNQECDSCHTPDGELSNDSLTYENTQCVSCHGTLEEVAETTKHEHYNAHASHFPGEVACTSCHSAHEKSMVYCDSCHSFDFNMPYAKKWQRDEPTIAELAKDKSERQAALASAPHDTVDVVVVGSGGAGFSAAISATDSGAKVILIEKEPVIGGNAKLAAGGMNAAWTDQQKAKKITDSPELMFEDTMKGGQNINDPALVKVLSSHSKDSVDWMTAMGADLTDVGMMGGASVNRAHRPTGGAGVGAHVVQVLYDNAVKRNIDLRMNTRGIEVLKDDKGTVKGILVKGMYKGYYWVKADAVILATGGFAKNNERVAKLDPSLKGFISTNQPGAVGDGLDVAENAGGALKDMQYIQAHPTLSVKGGVMVTEAVRGNGAILVNREGKRFVNEITTRDKASAAILAQTGKSAYLIFDDSVRKSLSKIDKYIGLGVAPTADSLVKLGKMEGIDGKALTETVARYNSLVSSGKDTDFERPNLPRALNEGNYYAIEVTPGVHYTMGGVMIDTKAEVMNAKKQVIPGLYGAGEVTGGVHGANRLGGNAISDIITFGRLAGEEAAKYSKKN,seq_f18d535562c2a12b,d-erythrose +fold1_WT_idx000696,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MNSPQNVSTKKVTVTGAAGQISYSLLWRIANGEVFGTDTPVELKLLEIPQALGGAEGVAMELLDSAFPLLRNITITADANEAFDGANAAFLVGAKPRGKGEERADLLANNGKIFGPQGKAINDNAADDIRVLVVGNPANTNALIASAAAPDVPASRFNAMMRLDHNRAISQLATKLGRGSAEFNNIVVWGNHSATQFPDITYATVGGEKVTDLVDHDWYVEEFIPRVANRGAEIIEVRGKSSAASAASSAIDHMRDWVQGTEAWSSAAIPSTGAYGIPEGIFVGLPTVSRNGEWEIVEGLEISDFQRARIDANAQELQAEREAVRDLL,seq_76d71add26187636,l-ribulose +fold1_WT_idx000697,test,O=C([O-])C[C@H](O)C(=O)[O-],MNSPQNVSTKKVTVTGAAGQISYSLLWRIANGEVFGTDTPVELKLLEIPQALGGAEGVAMELLDSAFPLLRNITITADANEAFDGANAAFLVGAKPRGKGEERADLLANNGKIFGPQGKAINDNAADDIRVLVVGNPANTNALIASAAAPDVPASRFNAMMRLDHNRAISQLATKLGRGSAEFNNIVVWGNHSATQFPDITYATVGGEKVTDLVDHDWYVEEFIPRVANRGAEIIEVRGKSSAASAASSAIDHMRDWVQGTEAWSSAAIPSTGAYGIPEGIFVGLPTVSRNGEWEIVEGLEISDFQRARIDANAQELQAEREAVRDLL,seq_76d71add26187636,"1,4-dibromo-2,3-butanedione" +fold1_WT_idx000703,test,O=C([O-])C[C@H](O)C(=O)[O-],MFATRQAFNLFQKRAFSASARQSSKVAILGAAGGIGQPLSLLMKLNPRVTELALYDIRGGPGVAADLSHINTNSTVTGYQPTPEGLRDALKGSEIVLIPAGVPRKRGMTRDDLFNTNASIVRDLAKAAADACPNANILVISNPVNSTVPIVAEVFKSKGVYNPKRLFGVTTLDVVRASRFISEVKNTDPANEEVTVVGGHSGVTIVPLISQSNHPDIEGETRDKLVNRIQFGGDEGVKAKDGAGSAALSMAFAGARSPSLCSSGQGVKGVVKPSFVDSPLYKDQGIDFFASRVELGPNGAEKVLPVGKVSPYEEKLLEAAFADLKKNIQKGIDFVKNNP,seq_956eb5c4513a75d1,retinol +fold1_WT_idx000723,test,OC1OC[C@H](O)[C@H](O)[C@H]1O,MSDQVSLGVVGIGKIARDQHLPAIDAEPGFKLTACASRHAEVTGVRNYRDLRALLAAERELDAVSLCAPPQVRYAQARAALEAGKHVMLEKPPGATLGEVAVLEALARERGLTLFATWHSRCASAVEPAREWLATRAIRAVQVRWKEDVRRWHPGQQWIWEPGGLGVFDPGINALSIVTRILPRELVLREATLIVPSDVQTPIAAELDCADTDGVPVRAEFDWRHGPVEQWEIAVDTADGVLAISRGGAQLSIAGEPVELGPEREYPALYAHFHALIARGESDVDVRPLRLVADAFLFGRRVQTDAFGR,seq_2c923696c9813207,nadh +fold1_WT_idx000725,test,OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@H]1O,MSDQVSLGVVGIGKIARDQHLPAIDAEPGFKLTACASRHAEVTGVRNYRDLRALLAAERELDAVSLCAPPQVRYAQARAALEAGKHVMLEKPPGATLGEVAVLEALARERGLTLFATWHSRCASAVEPAREWLATRAIRAVQVRWKEDVRRWHPGQQWIWEPGGLGVFDPGINALSIVTRILPRELVLREATLIVPSDVQTPIAAELDCADTDGVPVRAEFDWRHGPVEQWEIAVDTADGVLAISRGGAQLSIAGEPVELGPEREYPALYAHFHALIARGESDVDVRPLRLVADAFLFGRRVQTDAFGR,seq_2c923696c9813207,nad+ +fold1_MD_idx000726,test,CSCC[C@H](N)C(=O)O,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTATDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGVIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,seq_deb8d40e06a85bef,nad+ +fold1_MD_idx000737,test,N[C@@H](Cc1ccccc1)C(=O)O,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFILGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,seq_73815d95de62bee0,quercetin +fold1_MD_idx000738,test,N[C@@H](Cc1ccc(O)cc1)C(=O)O,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFIAGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,seq_d62dc4a35feeb660,nad+ +fold1_MD_idx000743,test,CC(C)C[C@H](N)C(=O)O,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFIVGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,seq_3191dc3f91aa65f0,d-mannitol +fold1_MD_idx000748,test,CSCC[C@H](N)C(=O)O,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFIAGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,seq_d62dc4a35feeb660,d-allitol +fold1_WT_idx000751,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MGSTPTDLPGEDVADNRSGVGGGISDVYGEDSATLDQLVTPWVTSVASGYTLMRDPRYNKGLAFTDKERDAHYLTGLLPPVILSQDVQERKVMHNLRQYTVPLQRYMALMDLQERNERLFYKLLIDNVEELLPVVYTPTVGEACQKYGSIFRKPQGLYISLNEKGKILEVLKNWPQRGIQVIVVTDGERILGLGDLGCQGMGIPVGKLSLYTALGGIRPSACLPITIDVGTNNEKLLNDEFYIGLKQRRATGQEYAEFLHEFMCAVKQNYGEKVLVQFEDFANHNAFDLLSKYSDSHLVFNDDIQGTASVVLAGLIAAQKVLGKKLADHTFLFLGAGEAGTGIAELIALKISKETGAPITETRKKIWLVDSKGLIVSSRKESLQHFKQPWAHEHKPVKDLIGAVNAIKPTVLIGTSGVGQTFTKEVVEAMATNNEKPLILALSNPTSQAECTAEQAYTWTKGRAIFGSGSPFDPVVYDGKTYLPGQANNCYIFPGLGLGLIMSGAIRVRDDMLLAASEALAAQVTEEHYANGLIYPPFSNIREISANIAACVAAKTYDLGLASNLPRAKDLVKFAESSMYSPVYRNYR,seq_73f040dfc56d9d45,d-altritol +fold1_MD_idx000755,test,CCC(C)C(=O)C(=O)[O-],MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFILGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,seq_73815d95de62bee0,d-mannitol +fold1_WT_idx000766,test,O=C(CO)[C@H](O)[C@H](O)CO,MNKNKNIGIILAGGVGSRMGLGYPKQFSKIAGKTALEHTLAIFQEHKEIDEIIIVSERTSYRRIEDIVSKLDFSKVNRIIFGGKERSDSTLSAITALQDEPENTKLIIHDAVRPLLATEIISECIAKLDKYNAVDVAIPAVDTIVHVNNDTQEIIKIPKRAEYYQGQTPQAFKLGTLKKAYDIYTQGGIEGTCDCSIVLKTLPEERVGIVSGSETNIKLTRPVDLFIADKLFQSRSHFSLRNITSIDRLYDMKDQVLVVIGGSYGIGAHIIDIAKKFGIKTYSLSRSNGVDVGDVKSIEKAFAEIYAKEHKIDHIVNTAAVLNHKTLVSMSYEEILTSINVNYTGMINAVITAYPYLKQTHGSFLGFTSSSYTRGRPFYAIYSSAKAAVVNLTQAISEEWLPDNIKINCVNPERTKTPMRTKAFGIEPEGTLLDAKTVAFASLVVLASRETGNIIDVVLKDEEYITNILADLYK,seq_b37c7f4a7f658702,1-(4-hydroxyphenyl)-2-aminoethanol +fold1_MD_idx000771,test,N[C@@H](Cc1ccc(O)cc1)C(=O)O,MSLVEKTSIIKDFTLFEKMSEHEQVVFCNDPATGLRAIIAIHDTTLGPALGGCRMQPYNSVEEALEDALRLSKGMTYKCAASDVDFGGGKAVIIGDPQKDKSPELFRAFGQFVDSLGGRFYTGTDMGTNMEDFIHAMKETNCINGVPEAYGGGGDSSIPTAMGVLYGIKATNKMLFGKDDLGGVTYAIQGLGKVGYKVAEGLLEEGAHLFVTDINEQTLEAIQEKAKTTSGSVTVVASDEIYSQEADVFVPCAFGGVVNDETMKQFKVKAIAGSANNQLLTEDHGRHLADKGILYAPDYIVNSGGLIQVADELYEVNKERVLAKTKHIYDAILEVYQQAELDQITTMEAANRMCEQRMAARGRRNSFFTSSVKPKWDIRN,seq_5f80aaa75e5afd79,prostaglandin e2 +fold1_WT_idx000776,test,O=C(O)CC(C(=O)O)C(O)C(=O)O,MALKVATVAGSAAKAVLGPALLCRPWEVLGAHEVPSRNIFSEQTIPPSAKYGGRHTVTMIPGDGIGPELMLHVKSVFRHACVPVDFEEVHVSSNADEEDIRNAIMAIRRNRVALKGNIETNHNLPPSHKSRNNILRTSLDLYANVIHCKSLPGVVTRHKDIDILIVRENTEGEYSSLEHESVAGVVESLKIITKAKSLRIAEYAFKLAQESGRKKVTAVHKANIMKLGDGLFLQCCREVAARYPQITFENMIVDNTTMQLVSRPQQFDVMVMPNLYGNIVNNVCAGLVGGPGLVAGANYGHVYAVFETATRNTGKSIANKNIANPTATLLASCMMLDHLKLHSYATSIRKAVLASMDNENMHTPDIGGQGTTSEAIQDVIRHIRVINGRAVEA,seq_090df17f30f342b7,nad+ +fold1_MD_idx000783,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MDQTCSLESFLNHVQKRDPHQTEFAQAVREVMTTLWPFLEQNPRYRHMSLLERLVEPERVIQFRVVWLDDKNQVQVNRAWRVQFNSAIGPYKGGMRFHPSVNLSILKFLGFEQTFKNALTTLPMGGGKGGSDFDPKGKSEGEVMRFCQALMTELYRHLGPDTDVPAGDIGVGGREVGFMAGMMRKLSNNSSCVFTGKGLSFGGSLIRPEATGYGLVYFTEAMLKRHGLGFEGMRVAVSGSGNVAQYAIEKAMAFGARVVTASDSSGTVVDESGFTPEKLARLCEIQASRDGRVADYAREFGLTYLEGQQPWSVPVDIALPCATQNELDVDAARVLIANGVKAVAEGANMPTTIEATDLFLEAGVLFAPGKAANAGGVATSGLEMAQNAARLSWKAEKVDARLHHIMLDIHHACVEYGGDNKHTNYVQGANIAGFVKVADAMLAQGVI,seq_56c6040b7bba430e,nadph +fold1_WT_idx000784,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MGKHIRILKNQYLQFMSKRCIQSKAAFNICGKINVENPIVELDGDEMTRIIWKDIKEKLILPYVNLKIKYFDLSIENRDKTNDQVTIEAAEEIKKTSVGIKCATITPDAARVKEFNLKEMWKSPNGTIRNILDGTVFRTPILIKNIPKLVPNWKKPIVIGRHAYADQYKQKSLKIEKSGKFEIVFTPDDNSQVLRETVFHFKSPGVCLGMYNTEESIRNFALSCFQYALDLKMPVYMSTKSTILKIYDGLFKDIFDEIYEKQFKKSFEQHNLWYEHKLIDDMVAQVLKSEGGFLWACKNYDGDIQSDAVAQGYGSLGLMSSVLLCPDGVTCVSEAAHGTVTRHYRAYQKGEKTSTNPIASIFAWTKGLEHRAKLDKNDNLKQFCYALEKACIETVEDGLMSKDLAGCIKGIKNVTEKDYIFTQDLINAINEKLKLKILQNQSKNDPQATSYKLKNDNWNFYAPQEHST,seq_76db4f847c9862ac,nadph +fold1_WT_idx000789,test,O=C(O)CCC(=O)C(=O)O,MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGRHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL,seq_44507388c11bef43,nadph +fold1_MD_idx000795,test,CC(C)[C@H](N)C(=O)O,MTDVTGAPADVLHTLFHSDQGGHEQVVLCQDRASGLKAVIALHSTALGPALGGTRFYPYANEAEAVADALNLARGMSYKNAMAGLEHGGGKAVIIGDPEQIKSEELLLAYGRFVASLGGRYVTACDVGTYVADMDVVARECRWTTGRSPENGGAGDSSVLTSFGVYQGMRAAAQHLWGDPTLRDRTVGIAGVGKVGHHLVEHLLAEGAHVVVTDVRKDVVRSLTERHPSVVAVADTDALIRVENLDIYAPSALGGALNDETVPVLTAKVVCGAANNQLAHPGVEKDLADRGILYAPDYVVNAGGVIQVADELHGFDFDRCKAKAAKIYDTTLAIFARAKEDGIPPAAAADRIAEQRMAEARARR,seq_661ac7a557dea01a,nadp+ +fold1_MD_idx000798,test,O=O,MKRHYEAVVIGGGIIGSAIAYYLAKENKNTALFESGTMGGRTTSAAAGMLGAHAECEERDAFFDFAMHSQRLYKGLGEELYALSGVDIRQHNGGMFKLAFSEEDVLQLRQMDDLDSVSWYSKEEVLEKEPYASGDIFGASFIQDDVHVEPYFVCKAYVKAAKMLGAEIFEHTPVLHVERDGEALFIKTPSGDVWANHVVVASGVWSGMFFKQLGLNNAFLPVKGECLSVWNDDIPLTKTLYHDFCYIVPRKSGRLVVGATMKPGDWSETPDLGGLESVMKKAKTMLPAIQNMKVDRFWAGLRPGTKDGKPYIGRHPEDSRILFAAGHFRNGILLAPATGALISDLIMNKEVNQDWLHAFRIDRKEAVQI,seq_1af8885998b3af7f,nadph +fold1_WT_idx000803,test,O=C(O)CC(C(=O)O)C(O)C(=O)O,MSMLSRRLFSTSRLAAFSKIKVKQPVVELDGDEMTRIIWDKIKKKLILPYLDVDLKYYDLSVESRDATSDKITQDAAEAIKKYGVGIKCATITPDEARVKEFNLHKMWKSPNGTIRNILGGTVFREPIVIPRIPRLVPRWEKPIIIGRHAHGDQYKATDTLIPGPGSLELVYKPSDPTTAQPQTLKVYDYKGSGVAMAMYNTDESIEGFAHSSFKLAIDKKLNLFLSTKNTILKKYDGRFKDIFQEVYEAQYKSKFEQLGIHYEHRLIDDMVAQMIKSKGGFIMALKNYDGDVQSDIVAQGFGSLGLMTSILVTPDGKTFESEAAHGTVTRHYRKYQKGEETSTNSIASIFAWSRGLLKRGELDNTPALCKFANILESATLNTVQQDGIMTKDLALACGNNERSAYVTTEEFLDAVEKRLQKEIKSIE,seq_b7e955b362d0ef1e,20alpha-hydroxy-4-pregnen-3-one +fold1_MD_idx000813,test,CSCC[C@@H](N)C(=O)O,MRVVVIGAGVIGLSTALCIHERYHSVLQPLDVKVYADRFTPFTTTDVAAGLWQPYTSEPSNPQEANWNQQTFNYLLSHIGSPNAANMGLTPVSGYNLFREAVPDPYWKDMVLGFRKLTPRELDMFPDYRYGWFNTSLILEGRKYLQWLTERLTERGVKFFLRKVESFEEVARGGADVIINCTGVWAGVLQPDPLLQPGRGQIIKVDAPWLKNFIITHDLERGIFNSPYIIPGLQAVTLGGTFQVGNWNEINNIQDHNTIWEGCCRLEPTLKDAKIVGEYTGFRPVRPQVRLEREQLRFGSSNTEVIHNYGHGGYGLTIHWGCALEVAKLFGKVLEERNLLTMPPSHL,seq_e0894cd72da164e7,sepiapterin +fold1_MD_idx000821,test,C[C@@H](N)C(=O)O,MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTRDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL,seq_d20e07b867aecbab,nadph +fold1_WT_idx000822,test,O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MAQADIALIGLAVMGQNLILNMNDHGFVVCAFNRTVSKVDDFLANEAKGTKVLGAHSLEEMVSKLKKPRRIILLVKAGQAVDNFIEKLVPLLDIGDIIIDGGNSEYRDTMRRCRDLKDKGILFVGSGVSGGEDGARYGPSLMPGGNKEAWPHIKAIFQGIAAKVGTGEPCCDWVGDDGAGHFVKMVHNGIEYGDMQLICEAYHLMKDVLGLGHKEMAKAFEEWNKTELDSFLIEITASILKFQDADGKHLLPKIRDSAGQKGTGKWTAISALEYGVPVTLIGEAVFARCLSSLKDERIQASKKLKGPQNIPFEGDKKSFLEDIRKALYASKIISYAQGFMLLRQAATEFGWTLNYGGIALMWRGGCIIRSVFLGKIKDAFDRNPGLQNLLLDDFFKSAVENCQDSWRRAISTGVQAGIPMPCFTTALSFYDGYRHAMLPANLIQAQRDYFGAHTYELLAKPGQFIHTNWTGHGGSVSSSSYNA,seq_34cf0b2e9f223357,l-glyceraldehyde +fold1_WT_idx000823,test,O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MAQADIALIGLAVMGQNLILNMNDHGFVVCAFNRTVSKVDDFLANEAKGTKVVGAQSLKEMVSKLKKPRRIILLVKAGQAVDDFIEKLVPLLDTGDIIIDGGNSEYRDTTRRCRDLKAKGILFVGSGVSGGEEGARYGPSLMPGGNKEAWPHIKTIFQGIAAKVGTGEPCCDWVGDEGAGHFVKMVHNGIEYGDMQLICEAYHLMKDVLGMAQDEMAQAFEDWNKTELDSFLIEITANILKFQDTDGKHLLPKIRDSAGQKGTGKWTAISALEYGVPVTLIGEAVFARCLSSLKDERIQASKKLKGPQKFQFDGDKKSFLEDIRKALYASKIISYAQGFMLLRQAATEFGWTLNYGGIALMWRGGCIIRSVFLGKIKDAFDRNPELQNLLLDDFFKSAVENCQDSWRRAVSTGVQAGIPMPCFTTALSFYDGYRHEMLPASLIQAQRDYFGAHTYELLAKPGQFIHTNWTGHGGTVSSSSYNA,seq_4a06ce8022e67569,nadph +fold1_MD_idx000824,test,C[C@@H](N)C(=O)O,MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTFGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL,seq_eda42b06cdea5f27,dimethylglyoxal +fold1_WT_idx000825,test,O=C(O)C[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MAQADIALIGLAVMGQNLILNMNDHGFVVCAFNRTVSKVDDFLANEAKGTKVLGAHSLEEMVSKLKKPRRIILLVKAGQAVDNFIEKLVPLLDIGDIIIDGGNSEYRDTMRRCRDLKDKGILFVGSGVSGGEDGARYGPSLMPGGNKEAWPHIKAIFQGIAAKVGTGEPCCDWVGDDGAGHFVKMVHNGIEYGDMQLICEAYHLMKDVLGLGHKEMAKAFEEWNKTELDSFLIEITASILKFQDADGKHLLPKIRDSAGQKGTGKWTAISALEYGVPVTLIGEAVFARCLSSLKDERIQASKKLKGPQNIPFEGDKKSFLEDIRKALYASKIISYAQGFMLLRQAATEFGWTLNYGGIALMWRGGCIIRSVFLGKIKDAFDRNPGLQNLLLDDFFKSAVENCQDSWRRAISTGVQAGIPMPCFTTALSFYDGYRHAMLPANLIQAQRDYFGAHTYELLAKPGQFIHTNWTGHGGSVSSSSYNA,seq_34cf0b2e9f223357,nadp+ +fold1_WT_idx000827,test,O=C(O)C[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MSMDVGVVGLGVMGANLALNIAEKGFKVAVFNRTYSKSEEFMKANASAPFAGNLKAFETMEAFAASLKKPRKALILVQAGAATDSTTEQLKKVFEKGDILVDTGNAHFKDQGRRAQQLEAAGLRFLGMGISGGEEGARKGPAFFPGGTLSVWEEIRPIVEAAAAKADDGRPCVTMNGSGGAGSCVKMYHNSGEYAILQIWGEVFDILRAMGLNNDEVAAVLEDWKSKNFLKSYMLDISIAAARAKDKDGSYLTEHVMDRIGSKGTGLWSAQEALEIGVPAPSLNMAVVSRQFTMYKTERQANASNAPGITQSPGYTLKNKSPSGPEIKQLYDSVCIAIISCYAQMFQCLREMDKVHNFGLNLPATIATFRAGCILQGYLLKPMTEAFEKNPNISNLMCAFQTEIRAGLQNYRDMVALITSKLEVSIPVLSASLNYVTAMFTPTLKYGQLVSLQRDVFGRHGYERVDKDGRESFQWPELQ,seq_974a7fee076eaab2,nad+ +fold1_MD_idx000827,test,NCCc1c[nH]c2ccc(O)cc12,MTDLEKPNLAGHMFDVGLIGGGISGLAAAKLLSEYKINVLVLEARDRVGGRTYTVRNEHVKWVDVGGAYVGPTQNRILRLSKELGIETYKVNVNERLVQYVKGKTYPFRGAFPPVWNPLAYLDYNNLWRTMDEMGKEIPVDAPWQARHAQEWDKMTMKDLIDKICWTKTAREFAYLFVNINVTSEPHEVSALWFLWYVRQCGGTARIFSVTNGGQERKFVGGSGQVSEQIMGLLGDKVKLSSPVTYIDQTDDNIIVETLNHEHYECKYVISAIPPILTAKIHFKPELPPERNQLIQRLPMGAVIKCMVYYKEAFWKKKDYCGCMIIEDEEAPIAITLDDTKPDGSLPAIMGFILARKADRQAKLHKDIRKRKICELYAKVLGSQEALYPVHYEEKNWCEEQFSGGCYTAYFPPGIMTQYGRVIRQPVGRIYFAGTETATQWSGYMEGAVEAGERAAREVLNALGKVAKKDIWVEEPESKDVPAIEITHTFLERNLPSVPGLLKITGVSTSVALLCFVLYKIKKLPC,seq_627dfe9c89c3347c,nad+ +fold1_MD_idx000830,test,NCCc1ccccc1,MTDLEKPNLAGHMFDVGLIGGGISGLAAAKLLSEYKINVLVLEARDRVGGRTYTVRNEHVKWVDVGGAYVGPTQNRILRLSKELGIETYKVNVNERLVQYVKGKTYPFRGAFPPVWNPLAYLDYNNLWRTMDEMGKEIPVDAPWQARHAQEWDKMTMKDLIDKICWTKTAREFAYLFVNINVTSEPHEVSALWFLWYVRQCGGTARIFSVTNGGQERKFVGGSGQVSEQIMGLLGDKVKLSSPVTYIDQTDDNIIVETLNHEHYECKYVISAIPPILTAKIHFKPELPPERNQLIQRLPMGAVIKCMVYYKEAFWKKKDYCGCMIIEDEEAPIAITLDDTKPDGSLPAIMGFILARKADRQAKLHKDIRKRKICELYAKVLGSQEALYPVHYEEKNWCEEQYSGGCFTAYFPPGIMTQYGRVIRQPVGRIYFAGTETATQWSGYMEGAVEAGERAAREVLNALGKVAKKDIWVEEPESKDVPAIEITHTFLERNLPSVPGLLKITGVSTSVALLCFVLYKIKKLPC,seq_6bc75aa33c6a31ed,d-xylose +fold1_MD_idx000831,test,NCCc1ccc(O)cc1,MTDLEKPNLAGHMFDVGLIGGGISGLAAAKLLSEYKINVLVLEARDRVGGRTYTVRNEHVKWVDVGGAYVGPTQNRILRLSKELGIETYKVNVNERLVQYVKGKTYPFRGAFPPVWNPLAYLDYNNLWRTMDEMGKEIPVDAPWQARHAQEWDKMTMKDLIDKICWTKTAREFAYLFVNINVTSEPHEVSALWFLWYVRQCGGTARIFSVTNGGQERKFVGGSGQVSEQIMGLLGDKVKLSSPVTYIDQTDDNIIVETLNHEHYECKYVISAIPPILTAKIHFKPELPPERNQLIQRLPMGAVIKCMVYYKEAFWKKKDYCGCMIIEDEEAPIAITLDDTKPDGSLPAIMGFILARKADRQAKLHKDIRKRKICELYAKVLGSQEALYPVHYEEKNWCEEQASGGCYTAYFPPGIMTQYGRVIRQPVGRIYFAGTETATQWSGYMEGAVEAGERAAREVLNALGKVAKKDIWVEEPESKDVPAIEITHTFLERNLPSVPGLLKITGVSTSVALLCFVLYKIKKLPC,seq_d5faca06bb64386a,nadp+ +fold1_WT_idx000844,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSEGPVKFEKNTVISVFGASGDLAKKKTFPALFGLFREGYLDPSTKIFGYARSKLSMEEDLKSRVLPHLKKPHGEADDSKVEQFFKMVSYISGNYDTDEGFDELRTQIEKFEKSANVDVPHRLFYLALPPSVFLTVAKQIKSRVYAENGITRVIVEKPFGHDLASARELQKNLGPLFKEEELYRIDHYLGKELVKNLLVLRFGNQFLNASWNRDNIQSVQISFKERFGTEGRGGYFDSIGIIRDVMQNHLLQIMTLLTMERPVSFDPESIRDEKVKVLKAVAPIDTDDVLLGQYGKSEDGSKPAYVDDDTVDKDSKCVTFAAMTFNIENERWEGVPIMMRAGKALNESKVEIRLQYKAVASGVFKDIPNNELVIRVQPDAAVYLKFNAKTPGLSNATQVTDLNLTYASRYQDFWIPEAYEVLIRDALLGDHSNFVRDDELDISWGIFTPLLKHIERPDGPTPEIYPYGSRGPKGLKEYMQKHKYVMPEKHPYAWPVTKPEDTKDN,seq_11f0f1251947c82f,d-ribose +fold1_WT_idx000856,test,CC(=O)C(C)=O,MDPKYQRVELNDGHFMPVLGFGTYAPPEVPRNRAVEVTKLAIEAGFRHIDSAYLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCTFFQPQMVQPALESSLKKLQLDYVDLYLLHFPMALKPGETPLPKDENGKVIFDTVDLSATWEVMEKCKDAGLAKSIGVSNFNCRQLEMILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSKDIVLVAHSALGTQRHKLWVDPNSPVLLEDPVLCALAKKHKQTPALIALRYQLQRGVVVLAKSYNEQRIRENIQVFEFQLTSEDMKVLDGLNRNYRYVVMDFLMDHPDYPFSDEY,seq_112e3348a1c0407a,nadph +fold1_MD_idx000861,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPGRKSIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNSHSYCFEILERR,seq_d92660ec9e0a6e56,nadph +fold1_MD_idx000863,test,N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2,MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPGRKNIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNAHSYCFEILERR,seq_7554da2b38e2179d,nadph +fold1_WT_idx000863,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSSKLHCVKLNDGHFIPALGFGTYKPKEVPKSKSLEAAHLAIDVGYRHIDTASAYQVEEEIGQAIQSKIKAGVVKREDMFITTKLWCSCFRTEMVRPALEKSLKNLQLDYVDLFLIHYPVPIKSSVDESPLDEKGKFLLDTVDFCDTWEMLEKCKDAGLVKSIGVSNFNHKQLERLLNKPGLKYKPVCNQVECHLYLNQSKLLDYCKSKDIVLVAYGALGTQRYKEWVDQNSPVLLDDPILCDVAKKNKRSPALIALRYLFQRGVVPLAQSFKENEMRENLQVFEFQLSPEDMKTLDGLNKNFRYLSAEFLADHPEYPFSEEY,seq_7387819660421880,nadph +fold1_MD_idx000867,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPGRKNIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNTHSYCFEILERR,seq_fefa46e9f5bc3d11,nadph +fold1_MD_idx000876,test,N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2,MNQQKSLTLIVALTTSYGIGRSNSLPWKLKKEISYFQRVTSFVPTFDSFESMNVVLMGRKTWESIPLQFRPLKGRINVVITRNESLDLGNGIHSAKSLDHALELLYRTYGSESSVQINRIFVIGGAQLYKAAMDHPKLDRIMATIIYKDIHCDVFFPLKFRDKEWSSVWKKEKHSDLESWVGTKVPHGKINEDGFDYEFEMWTRDL,seq_2533c9bcd75da2f9,nadph +fold1_MD_idx000880,test,CN(C)CC(=O)O,MASTPRIVIIGAGIVGTNLADELVTRGWNNITVLDQGPLNMPGGSTSHAPGLVFQTNPSKTMASFAKYTVEKLLSLTEDGVSCFNQVGGLEVATTETRLADLKRKLGYAAAWGIEGRLLSPAECQELYPLLDGENILGGLHVPSDGLASAARAVQLLIKRTESAGVTYRGSTTVTGIEQSGGRVTGVQTADGVIPADIVVSCAGFWGAKIGAMIGMAVPLLPLAQQYVKTTPVPAQQGRNDQPNGARLPILRHQDQDLYYREHGDRYGIGSYAHRPMPVDVDTLGAYAPETVSEHHMPSRLDFTLEDFLPAWEATKQLLPALADSEIEDGFNGIFSFTPDGGPLLGESKELDGFYVAEAVWVTHSAGVAKAMAELLTTGRSETDLGECDITRFEDVQLTPEYVSETSQQNFVEIYDVLHPLQPRLSPRNLRVSPFHARHKELGAFFLEAGGWERPYWFEANAALLKEMPAEWLPPARDAWSGMFSSPIAAAEAWKTRTAVAMYDMTPLKRLEVSGPGALKLLQELTTADLAKKPGAVTYTLLLDHAGGVRSDITVARLSEDTFQLGANGNIDTAYFERAARHQTQSGSATDWVQVRDTTGGTCCIGLWGPLARDLVSKVSDDDFTNDGLKYFRAKNVVIGGIPVTAMRLSYVGELGWELYTSADNGQRLWDALWQAGQPFGVIAAGRAAFSSLRLEKGYRSWGTDMTTEHDPFEAGLGFAVKMAKESFIGKGALEGRTEEASARRLRCLTIDDGRSIVLGKEPVFYKEQAVGYVTSAAYGYTVAKPIAYSYLPGTVSVGDSVDIEYFGRRITATVTEDPLYDPKMTRLRG,seq_cff35a90e412e507,nadph +fold1_WT_idx000887,test,C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12,MNSKQQTVRLSDGHFIPVLGFGTYAPREVPKSKALEATKIAIDAGFRHIDSAAVYQNEKEVGLAIRSKIADGTVKREDIFYTSKVWCTFNHPERVQVCLEQSLKQLQLEYVDLYLIHFPMALKPEEDLKAKDENEKLLFDVVDICDTWKAMEKCKDAGLAKSIGVSNFNRRQLEKILNKPGLKHRPVCNQVECHPYLNQRKLLDFCKSKDIVLVAYSALGSHRETRCVDKSLPVLLADPVLCAIAKKYNWTPALIALRYQLERGVVVLAKSFTEKRIKENMQVFEFQLTSEDMKVLDGLNKNIRYMSGSRFQGHPDFPFLDEY,seq_9beffca0770cef69,nadph +fold1_MD_idx000887,test,[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+3],STPAITLENPDIKYPLRLIDKEVVNHDTRRFRFALPSPEHILGLPVGQEIYLSARIDGNLVIRPYTPVSSDDDKGFVDLVIKVYFKDTHPKFPAGGKMSQYLESMKIGDTIEFRGPNGLLVYQGKGKFAIRPDKKSSPVIKTVKSVGMIAGGTGITPMLQVIRAIMKDPDDHTVCHLLFANQTEKDILLRPELEELRNEHSARFKLWYTVDRAPEAWDYSQGFVNEEMIRDHLPPPEEEPLVLMCGPPPMIQYACLPNLERVGHPKERCFAF,seq_80288fc9ed1c9769,nadph +fold1_MD_idx000891,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,STPAITLENPDIKYPLRLIDKEVVNHDTRRFRFALPSPEHILGLPVGQHIYLSARIDGNLVIAPYTPVSSDDDKGFVDLVIKVYFKDTHPKFPAGGKMSQYLESMKIGDTIEFRGPNGLLVYQGKGKFAIRPDKKSSPVIKTVKSVGMIAGGTGITPMLQVIRAIMKDPDDHTVCHLLFANQTEKDILLRPELEELRNEHSARFKLWYTVDRAPEAWDYSQGFVNEEMIRDHLPPPEEEPLVLMCGPPPMIQYACLPNLERVGHPKERCFAF,seq_212ec042baece411,nadph +fold1_WT_idx000893,test,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O,MNSKQQTVRLSDGHFIPVLGFGTYAPREVPKSKALEATKIAIDAGFRHIDSAAVYQNEKEVGLAIRSKIADGTVKREDIFYTSKVWCTFNHPERVQVCLEQSLKQLQLEYVDLYLIHFPMALKPEEDLKAKDENEKLLFDVVDICDTWKAMEKCKDAGLAKSIGVSNFNRRQLEKILNKPGLKHRPVCNQVECHPYLNQRKLLDFCKSKDIVLVAYSALGSHRETRCVDKSLPVLLADPVLCAIAKKYNWTPALIALRYQLERGVVVLAKSFTEKRIKENMQVFEFQLTSEDMKVLDGLNKNIRYMSGSRFQGHPDFPFLDEY,seq_9beffca0770cef69,nadph +fold1_WT_idx000895,test,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,MDSKHQCVKLNDGHFMPVLGFGTYAPPEVPRSKALEVTKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSTFHRPELVRPALENSLKKAQLDYVDLYLIHSPMSLKPGEELSPTDENGKVIFDIVDLCTTWEAMEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNRSKLLDFCKSKDIVLVAYSALGSQRDKRWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTAEDMKAIDGLDRNLHYFNSDSFASHPNYPYSDEY,seq_b2bd51a004a23e53,nadph +fold1_WT_idx000901,test,OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,MAPLKLNSRNLSQIAAAGGALVKIPTYQRGRAVKEGIVHIGVGGFHRAHLAVYIDQLMQKHGVNDYAICGVGLQPFDSAMRDALASQDHLYTLIERSAKGSFAHVIGSINSYLFAPDNREAVIAKMAHPDTKIVSLTITESGYYYNENTHELQSEHPDIQFDLDPANEKAPRTTFGFLYAGLTRRYQQGLKPFTVMSCDNMQKNGSITRHMLESFARLRNPEVAEWIAEEGAFPNAMVDRITPQTSETDKTALAEKFGIVDSWPVVTEPFTQWVIEDQFSDGRPPFEKVGVQVVKDVHAVEQFEKHKLRLLNGSHSALGYPGQLAGFQYVHEVMANPLFRKFVWQMMQEEVKPLLPEIPGVDIDEYCNTLIERFTNPTIMDQLPRICLNASGKIPQFIMPSIAEAIWETGPFRRLCFVAAAWFHYIKGVDDRGKPFEVVDPMREELQAKARAGGNDPSELLSIKSLFGDDLRNDERFLREITTAMNDIARDGIMKTLPKYIN,seq_5d5d4ab60198ecc5,nadph +fold1_MD_idx000903,test,O=C1C(=O)c2ccccc2-c2ccccc21,MATGQKLMRAVRVFEFGGPEVLKLRSDIAVPIPKDHQVLIKVHACGVNPVETYIRSGTASRKPLLPYTPGSDVAGVIEAVGDNASAFKKGDRVFTSSTISGGYAEYALAADHTVYKLPEKLDFKQGAAIGIPYFTAYRALIHSACVKAGESVLVHGASGGVGLAACQIARAYGLKILGTAGTEEGQKIVLQNGAHEVFNHREVNYIDKIKKYVGEKGIDIIIEMLANVNLSKDLSLLSHGGRVIVVGSRGTIEINPRDTMAKESSIIGVTLFSSTKEEFQQYAAALQAGMEIGWLKPVIGSQYPLEKVAEAHENIIHGSGATGKMILLL,seq_5826c308e1d9020f,nadph +fold1_WT_idx000909,test,OC1OC[C@@H](O)[C@@H](O)[C@H]1O,MSSGRTVTLNTGYKIPQIGYGTWQAAPGEVGAGVFEALKVGYRHLDLAKVYGNQKEVGEGIKKALAEVPGLKREDIFITSKLWNNSHKPEDVEPALDDTLAELGLDYLDLYLIHWPVAFAPGADLFPKSEDGSEVQLNQNVSIVQTWKAMTELPKSKVRSVGVSNFTIEHLDAVIEATGVVPAVNQIERHPRLPNQPLIDYCAKKGIIITAYSAFGNNTKGLPLLVSSDEVKAVADNLSKKQGKTVTPAQVILAWSQIGGHTVIPKSVTKARIAENFQEVELDDEAIAALNKLGEKPQRFNIPYTYKPRWNINLFNTEEEKAAAHTAVIKL,seq_cf6fbd7b1749c690,nadph +fold1_WT_idx000916,test,O=C([O-])C[C@H](O)C(=O)[O-],MGLSTVYSPAGPRLVPAPLGRCRSAQPRRPRRAPLATVRCSVDATKQAQDGVATAVATEAPASRKECFGVFCTTYDLKAEDKTKSWRKLVNVAVSGAAGMISNHLLFKLASGEVFGQDQPIALKLLGSERSFQALEGVAMELEDSLYPLLREVSIGIDPYVVFQDVDWALLIGAKPRGPGMERAALLDINGQIFADQGKALNAVASRNDEVLVVGNPCNTNALICLKNAPNIPAKNFHALTRLDENRAKCQLALKAGVFYDKVSNVTIWGNHSTTQVPDFLNAKIDGRPVKEVIKDTKWLEEEFTLTVQKRGGVLIQKWGRSSAASTAVSIVDAIRSLVTPTPEGDWFSTGVYTTGNPYGIAEDIVFSMPCRSKGDGDYELASDVLMDDFLWERIKKSEAELLAEKKCVAHLTGEGNAFCDLPEDTMLPGEV,seq_5c080eb1e7732ab6,nadph +fold1_WT_idx000922,test,[Mg+2],MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKEAIAEKRASWRKATENGFKVGTYEELIPQADLVINLTPDKQHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG,seq_b11eb93d37392ca7,nadph +fold1_WT_idx000925,test,CC(=O)C(=O)[O-],MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKEAIAEKRASWRKATENGFKVGTYEELIPQADLVINLTPDKQHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG,seq_b11eb93d37392ca7,nadph +fold1_MD_idx000935,test,O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1,MLEQPYLDLAKKVLDEGHFKPDQTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV,seq_d385a1b49b0dc77c,nadph +fold1_WT_idx000938,test,O=C(O)C(=O)COP(=O)(O)O,MAKVSLEKDKIKFLLVEGVHQKALESLRAAGYTNIEFHKGALDDEQLKESIRDAHFIGLRSRTHLTEDVINAAEKLVAIGCFCIGTNQVDLDAAAKRGIPVFNAPFSNTRSVAELVIGELLLLLRGVPEANAKAHRGVWNKLAAGSFEARGKKLGIIGYGHIGTQLGILAESLGMYVYFYDIENKLPLGNATQVQHLSDLLNMSDVVSLHVPENPSTKNMMGAKEISLMKPGSLLINASRGTVVDIPALCDALASKHLAGAAIDVFPTEPATNSDPFTSPLCEFDNVLLTPHIGGSTQEAQENIGLEVAGKLIKYSDNGSTLSAVNFPEVSLPLHGGRRLMHIHENRPGVLTALNKIFAEQGVNIAAQYLQTSAQMGYVVIDIEADEDVAEKALQAMKAIPGTIRARLLY,seq_f8c3e6b7dcb3cb68,nadph +fold1_MD_idx000938,test,N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21,MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRDLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV,seq_45db598929480ea8,nadph +fold1_WT_idx000953,test,O=CCCC(=O)O,MPLVSLSFASSSSKAMALCSICPRIPLRFRPKPISPFLSKPQICLAYRVYSSLQSTTPSTRDELGTVSIGFLGMGIMGSPMAQNLIKAGCDVTVWNRTKSKCDPLVGLGAKYKSSPEEVTATCDLTFAMLADPESAIDVACGKNGAIFGISSGKGYVDVSTVDVASSILISKQIKDTGALFLEAPVSGSKKPAEDGQLIFLTAGDKPLYEKAAPFLDIMGKSKFYLGEVGNGAAMKLVVNMIMGSMMASFAEGILLSQKVGLDPNVLVEVVSQGAINAPMYSLKGPSMIKSVYPTAFPLKHQQKDMRLALGLAESVSQSTPIAAAANELYKVAKSYGLSDEDFSAVIEALKAAKSREA,seq_d4c8395d0bbab9cc,nadph +fold1_WT_idx000957,test,N.N.O=S(=O)(O)O,MADADLDKQVNTAGAWPIATGGYYSQHNSPLAQINKSNVKNVKAAWSFSTGVLNGHEGAPLVIGDMMYVHSAFPNNTYALNLNDPGKIVWQHKPKQDASTKAVMCCDVVDRGLAYGAGQIVKKQANGHLLALDAKTGKINWEVEVCDPKVGSTLTQAPFVAKDTVLMGCSGAELGVRGAVNAFDLKTGELKWRAFATGSDDSVRLAKDFNSANPHYGQFGLGTKTWEGDAWKIGGGTNWGWYAYDPKLNLFYYGSGNPAPWNETMRPGDNKWTMTIWGRDLDTGMAKWGYQKTPHDEWDFAGVNQMVLTDQPVNGKMTPLLSHIDRNGILYTLNRENGNLIVAEKVDPAVNVFKKVDLKTGTPVRDPEFATRMDHKGTNICPSAMGFHNQGVDSYDPESRTLYAGLNHICMDWEPFMLPYRAGQFFVGATLAMYPGPNGPTKKEMGQIRAFDLTTGKAKWTKWEKFAAWGGTLYTKGGLVWYATLDGYLKALDNKDGKELWNFKMPSGGIGSPMTYSFKGKQYIGSMYGVGGWPGVGLVFDLTDPSAGLGAVGAFRELQNHTQMGGGLMVFSL,seq_9dd8d0ac7809322a,nadph +fold1_MD_idx000957,test,[Mg+2],MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCNTLYQFYVNDGKLSLQLYQRSADIFLGVPFDIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV,seq_1a99834860590df9,nadph +fold1_MD_idx000960,test,N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21,MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIHDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV,seq_98a1fd7a2a50c872,nadph +fold1_WT_idx000963,test,O=O,MFLDTTPFRADEPYDVFIAGSGPIGATFAKLCVDANLRVCMVEIGAADSFTSKPMKGDPNAPRSVQFGPGQVPIPGYHKKNEIEYQKDIDRFVNVIKGALSTCSIPTSNNHIATLDPSVVSNSLDKPFISLGKNPAQNPFVNLGAEAVTRGVGGMSTHWTCATPEFFAPADFNAPHRERPKLSTDAAEDARIWKDLYAQAKEIIGTSTTEFDHSIRHNLVLRKYNDIFQKENVIREFSPLPLACHRLTDPDYVEWHATDRILEELFTDPVKRGRFTLLTNHRCTKLVFKHYRPGEENEVDYALVEDLLPHMQNPGNPASVKKIYARSYVVACGAVATAQVLANSHIPPDDVVIPFPGGEKGSGGGERDATIPTPLMPMLGKYITEQPMTFCQVVLDSSLMEVVRNPPWPGLDWWKEKVARHVEAFPNDPIPIPFRDPEPQVTIKFTEEHPWHVQIHRDAFSYGAVAENMDTRVIVDYRFFGYTEPQEANELVFQQHYRDAYDMPQPTFKFTMSQDDRARARRMMDDMCNIALKIGGYLPGSEPQFMTPGLALHLAGTTRCGLDTQKTVGNTHCKVHNFNNLYVGGNGVIETGFAANPTLTSICYAIRASNDIIAKFGRHRG,seq_127c07bcd2b3e3f6,4-oxonon-2-enal +fold1_WT_idx000964,test,OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,MFLDTTPFRADEPYDVFIAGSGPIGATFAKLCVDANLRVCMVEIGAADSFTSKPMKGDPNAPRSVQFGPGQVPIPGYHKKNEIEYQKDIDRFVNVIKGALSTCSIPTSNNHIATLDPSVVSNSLDKPFISLGKNPAQNPFVNLGAEAVTRGVGGMSTHWTCATPEFFAPADFNAPHRERPKLSTDAAEDARIWKDLYAQAKEIIGTSTTEFDHSIRHNLVLRKYNDIFQKENVIREFSPLPLACHRLTDPDYVEWHATDRILEELFTDPVKRGRFTLLTNHRCTKLVFKHYRPGEENEVDYALVEDLLPHMQNPGNPASVKKIYARSYVVACGAVATAQVLANSHIPPDDVVIPFPGGEKGSGGGERDATIPTPLMPMLGKYITEQPMTFCQVVLDSSLMEVVRNPPWPGLDWWKEKVARHVEAFPNDPIPIPFRDPEPQVTIKFTEEHPWHVQIHRDAFSYGAVAENMDTRVIVDYRFFGYTEPQEANELVFQQHYRDAYDMPQPTFKFTMSQDDRARARRMMDDMCNIALKIGGYLPGSEPQFMTPGLALHLAGTTRCGLDTQKTVGNTHCKVHNFNNLYVGGNGVIETGFAANPTLTSICYAIRASNDIIAKFGRHRG,seq_127c07bcd2b3e3f6,4-oxonon-2-enal +fold1_WT_idx000966,test,OCC1(O)OC[C@H](O)[C@@H](O)[C@@H]1O,MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ,seq_3898336aab26c3bd,menadione +fold1_WT_idx000983,test,C=CCc1ccc(O)c(OC)c1,MSKTQEFRPLTLPPKLSLSDFNEFIQDIIRIVGSENVEVISSKDQIVDGSYMKPTHTHDPHHVMDQDYFLASAIVAPRNVADVQSIVGLANKFSFPLWPISIGRNSGYGGAAPRVSGSVVLDMGKNMNRVLEVNVEGAYCVVEPGVTYHDLHNYLEANNLRDKLWLDVPDLGGGSVLGNAVERGVGYTPYGDHWMMHSGMEVVLANGELLRTGMGALPDPKRPETMGLKPEDQPWSKIAHLFPYGFGPYIDGLFSQSNMGIVTKIGIWLMPNPRGYQSYLITLPKDGDLKQAVDIIRPLRLGMALQNVPTIRHILLDAAVLGDKRSYSSRTEPLSDEELDKIAKQLNLGRWNFYGALYGPEPIRRVLWETIKDAFSAIPGVKFYFPEDTPENSVLRVRDKTMQGIPTYDELKWIDWLPNGAHLFFSPIAKVSGEDAMMQYAVTKKRCQEAGLDFIGTFTVGMREMHHIVCIVFNKKDLIQKRKVQWLMRTLIDDCAANGWGEYRTHLAFMDQIMETYNWNNSSFLRFNEVLKNAVDPNGIIAPGKSGVWPSQYSHVTWKL,seq_47aece6eef1af13f,menadione +fold1_MD_idx000990,test,N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21,MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAM,seq_12d51411c8665a38,menadione +fold1_WT_idx000990,test,OCc1cccc(F)c1,MSFGALRQLLLIACLALPSLAATNLPTADFDYVVVGAGNAGNVVAARLTEDPDVSVLVLEAGVSDENVLGAEAPLLAPGLVPNSIFDWNYTTTAQAGYNGRSIAYPRGRMLGGSSSVHYMVMMRGSTEDFDRYAAVTGDEGWNWDNIQQFVRKNEMVVPPADNHNTSGEFIPAVHGTNGSVSISLPGFPTPLDDRVLATTQEQSEEFFFNPDMGTGHPLGISWSIASVGNGQRSSSSTAYLRPAQSRPNLSVLINAQVTKLVNSGTTNGLPAFRCVEYAEQEGAPTTTVCAKKEVVLSAGSVGTPILLQLSGIGDENDLSSVGIDTIVNNPSVGRNLSDHLLLPAAFFVNSNQTFDNIFRDSSEFNVDLDQWTNTRTGPLTALIANHLAWLRLPSNSSIFQTFPDPAAGPNSAHWETIFSNQWFHPAIPRPDTGSFMSVTNALISPVARGDIKLATSNPFDKPLINPQYLSTEFDIFTMIQAVKSNLRFLSGQAWADFVIRPFDPRLRDPTDDAAIESYIRDNANTIFHPVGTASMSPRGASWGVVDPDLKVKGVDGLRIVDGSILPFAPNAHTQGPIYLVGKQGADLIKADQ,seq_1b50669e2732c1cb,menadione +fold1_MD_idx000995,test,N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21,MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAW,seq_5abb48f3ec72e03a,menadione +fold1_MD_idx001003,test,N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2,MLKREMNIADYDAELWQAMEQEKVRQEEHIELIASENYTSPRVMQAQGSQLTNKFAEGYPGKRYYGGCEYVDIVEQLAIDRAKELFGADYANVQPHSGSQANFAVYTALLEPGDTVLGMNLAHGGHLTHGSPVNFSGKLYNIVPYGIDATGHIDYADLEKQAKEHKPKMIIGGFSAYSGVVDWAKMREIADSIGAYLFVDMAHVAGLVAAGVYPNPVPHAHVVTTTTHKTLAGPRGGLILAKGGSEELYKKLNSAVFPGGQGGPLMHVIAGKAVALKEAMEPEFKTYQQQVAKNAKAMVEVFLERGYKVVSGGTDNHLFLVDLVDKNLTGKEADAALGRANITVNKNSVPNDPKSPFVTSGIRVGTPAITRRGFKEAEAKELAGWMCDVLDSINDEAVIERIKGKVLDICARYPVYA,seq_8371e1b1a93c737c,menadione +fold1_WT_idx001003,test,O=O,MSQNLFNVEDYRKLRQKRLPKMVYDYLEGGAEDEYGVKHNRDVFQQWRFKPKRLVDVSRRSLQAEVLGKRQSMPLLIGPTGLNGALWPKGDLALARAATKAGIPFVLSTASNMSIEDLARQCDGDLWFQLYVIHREIAQGMVLKALHTGYTTLVLTTDVAVNGYRERDLHNRFKIPMSYSAKVVLDGCLHPRWSLDFVRHGMPQLANFVSSQTSSLEMQAALMSRQMDASFNWEALRWLRDLWPHKLLVKGLLSAEDADRCIAEGADGVILSNHGGRQLDCAISPMEVLAQSVAKTGKPVLIDSGFRRGSDIVKALALGAEAVLLGRATLYGLAARGETGVDEVLTLLKADIDRTLAQIGCPDITSLSPDYLQNEGVTNTAPVDHLIGKGTHA,seq_78e02ddde56b7192,menadione +fold1_MD_idx001015,test,O=C(O)CCC(=O)C(=O)O,MTVNPITHYIGSFIDEFALSGITDAVVCPGSRSTPLAVLCAAHPDISVHVQIDERSAGFFALGLAKAKQRPVLLICTSGTAAANFYPAVVEAHYSRVPIIVLTADRPHELREVGAPQAINQHFLFGNFVKFFTDSALPEESPQMLRYIRTLASRAAGEAQKRPMGPVHVNVPLREPLMPDLSDEPFGRMRTGRHVSVKTGTQSVDRESLSDVAEMLAEAEKGMIVCGELHSDADKENIIALSKALQYPILADPLSNLRNGVHDKSTVIDAYDSFLKDDELKRKLRPDVVIRFGPMPVSKPVFLWLKDDPTIQQIVIDEDGGWRDPTQASAHMIHCNASVFAEEIMAGLTAATRSSEWLEKWQFVNGRFREHLQTISSEDVSFEGNLYRILQHLVPENSSLFVGNSMPIADVDTFFEKQDRPFRIYSNRGANGIDGVVSSAMGVCEGTKAPVTLVIGDLSFYHDLNGLLAAKKLGIPLTVILVNNDGGGIFSFLPQASEKTHFEDLFGTPTGLDFKHAAALYGGTYSCPASWDEFKTAYAPQADKPGLHLIEIKTDRQSRVQLHRDMLNEAVREVKKQWEL,seq_c2c565b17a547829,4-benzoylpyridine +fold1_WT_idx001020,test,COc1cccc(OC)c1O,MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDPHK,seq_d4ec02f77a900bb9,p-nitrobenzaldehyde +fold1_MD_idx001020,test,O=C(O)CCC(=O)C(=O)O,MTVNPITHYIGSFIDEFALSGITDAVVCPGSRSTPLAVLCAAHPDISVHVQIDERSAGFFALGLAKAKQRPVLLICTSGTAAANFYPAVVEAHYSRVPIIVLTADRPHELREVGAPQAINQHFLFGNFVKFFTDSALPEESPQMLRYIRTLASRAAGEAQKRPMGPVHVNVPLREPLMPDLSDEPFGRMRTGRHVSVKTGTQSVDRESLSDVAEMLAEAEKGMIVCGELHSDADKENIIALSKALQYPILADPLSNLRNGVHDKSTVIDAYDSFLKDDELKRKLRPDVVIRFGPMPVSKPVFLWLKDDPTIQQIVIDEDGGWRDPTQASAHMIHCNASVFAEEIMAGLTAATRSSEWLEKWQFVNGRFREHLQTISSEDVSFEGNLYRILQHLVPENSSLFVGNSMPIRDVDTFFEKQDRPFRIYSNRGANGIDGVVSSAMGVCEGTKAPVTLVIGDLSFYHDLNGLLAAKKLGIPLTVILVNNDGGGIFSFAPQASEKTHFEDLFGTPTGLDFKHAAALYGGTYSCPASWDEFKTAYAPQADKPGLHLIEIKTDRQSRVQLHRDMLNEAVREVKKQWEL,seq_a57cd17c297b4ce8,p-nitrobenzaldehyde +fold1_MD_idx001024,test,N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1O,MLNNAMSVVILAAGKGTRMYSDLPAVLHTLAGKAMVQHVIDAANELGAAHVHLVYGHGGDLLKQALKDDNLNWVLQAEQLGTGHAMQQAAPFFADDEDILMLYGDVPLISVETLQRLRDAKPQGGIGLLTVKLDDPTGYGRITRENGKVTGIVEHKDATDEQRQIQEINTGILIANGADMKRWLAKLTNNNAQGEYYITDIIALAYQEGREIVAVHPQRLSEVEGVNNRLQLSRLERVYQSEQAEKLLLAGVMLRDPARFDLRGTLTHGRDVEIDTNVIIEGNVTLGHRVKIGTGCVIKNSVIGDDCEISPYTVVEDANLAAACTIGPFARLRPGAELLEGAHVGNFVEMKKARLGKGSKAGHLTYLGDAEIGDNVNIGAGTITCNYDGANKFKTIIGDDVFVGSDTQLVAPVTVGKGATIAAGTTVTRNVGENALAISRVPQTQKEGWRRPVKKK,seq_e8f48a8d9f3b47d8,menadione +fold1_WT_idx001034,test,COc1cccc(OC)c1O,MDRRGFNRRVLLGGAAAATSLSIAPEVAGAAPAAKGITARTAPAGGEVRHLKMYAEKLADGQMGYGFEKGKASVPGPLIEVNEGDTLHIEFTNTMDVRASLHVHGLDYEISSDGTAMNKSDVEPGGTRTYTWRTHKPGRRDDGTWRPGSAGYWHYHDHVVGTEHGTGGIRNGLYGPVIVRRKGDVLPDATHTIVFNDMTINNRKPHTGPDFEATVGDRVEIVMITHGEYYHTFHMHGHRWADNRTGILTGPDDPSRVIDNKITGPADSFGFQIIAGEGVGAGAWMYHCHVQSHSDMGMVGLFLVKKPDGTIPGYEPHEHGGATAKSGESGEPTGGAAAHEHEH,seq_ba92f1c57620ba15,menadione +fold1_MD_idx001044,test,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MGLRTAKKRGLGGGGKWKREEGGGTRGRREVRPACFLQSGGRGDPGDVGGPAGNPGCSPHPRAATRPPPLPAHTPAHTPEWCGAASAEAAEPRRAGPHLCIPAPGLTKTPILEKVPRKMAAKTPSSEESGLPKLPVPPLQQTLATYLQCMRHLVSEEQFRKSQAIVQQFGAPGGLGETLQQKLLERQEKTANWVSEYWLNDMYLNNRLAPPVNSSPAVIFARQHFPGTDDQLRFAASLISGVLSYKALLDSHSIPTDCAKGQLSGQPLCMKQYYGLFSSYRLPGHTQDTLVAQNSSIMPEPEHVIVACCNQFFVLDVVINFRRLSEGDLFTQLRKIVKMASNEDERLPPIGLLTSDGRSEWAEARTVLVKDSTNRDSLDMIERCICLVCLDAPGGVELSDTHRALQLLHGGGYSKNGANRWYDKSLQFVVGRDGTCGVVCEHSPFDGIVLVQCTEHLLKHVTQSSRKLIRADSVSELPAPRRLRWKCSPEIQGHLASSAEKLQRIVKNLDFIVYKFDNYGKTFIKKQKCSPDAFIQVALQLAFYRLHRRLVPTYESASIRRFQEGRVDNIRSATPEALAFVRAVTDHKAAVPASEKLLLLKDAIRAQTAYTVMAITGMAIDNHLLALRELARAMCKELPEMFMDETYLMSNRFVLSTSQVPTTTEMFCCYGPVVPNGYGACYNPQPETILFCISSFHSCKETSSSKFAKAVEESLIDMRDLCSLLPPTESKPLATKEKATRPSQGHQP,seq_7a3e9f4141400f7c,menadiol +fold1_MD_idx001049,test,CC(=O)OP(=O)(O)O,MVTFLEKISERAKKLNKTIALPETEDIRTLQAAAKILERGIADIVLVGNEADIKALAGDLDLSKAKIVDPKTYEKKDEYINAFYELRKHKGITLENAAEIMSDYVYFAVMMAKLGEVDGVVSGAAHSSSDTLRPAVQIVKTAKGAALASAFFIISVPDCEYGSDGTFLFADSGMVEMPSVEDVANIAVISAKTFELLVQDVPKVAMLSYSTKGSAKSKLTEATIASTKLAQELAPDIAIDGELQVDAAIVPKVAASKAPGSPVAGKANVFIFPDLNCGNIAYKIAQRLAKAEAYGPITQGLAKPINDLSRGASDEDIVGAVAITCVQAAAQDK,seq_524f104a7fc45461,menadiol +fold1_WT_idx001050,test,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MGALDRRGFNRRVLLGGAAVATSLSLAPEARSDAGPAQAAPGGEVRRIKLYAERLADGQMGYGLEKGRATIPGPLIELNEGDTLHIEFENTMDVRASLHVHGLDYEVSSDGTTLNKSDVEPGGTRTYTWRTHAPGRRSDGTWRAGSAGYWHYHDHVVGTEHGTGGIRKGLYGPVIVRRKGDVLPDATHTIVFNDMLINNRPAHSGPNFEATVGDRVEFVMITHGEYYHTFHMHGHRWADNRTGMLTGPDDPSQVVDNKIVGPADSFGFQVIAGEGVGAGAWMYHCHVQSHSDMGMVGLFLVKKTDGTIPGYEPHEHSGQRAEHHH,seq_661717595b895236,daunorubicin +fold1_MD_idx001055,test,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS,MVTFLEKISERAKKLNKTIALPETEDIRTLQAAAKILERGIADIVLVGNEADIKALAGDLDLSKAKIVDPKTYEKKDEYINAFYELRKHKGITLENAAEIMSDYVYFAVMMAKLGEVDGVVSGAAHSSSDTLRPAVQIVKTAKGAALASAFFIISVPDCEYGSDGTFLFADSGMVEMPSVEDVANIAVISAKTFELLVQDVPKVAMLSYSTKGSAKSKLTEATIASTKLAQELAPDIAIDGELQVDAAIVPKVAASKAPGSPVAGKANVFIFPDLNCGNIAYKIAQRLAKAEAYGPITQGLAKPINDLSQGCSDEDIVGAVAITCVQAAAQDK,seq_fb79a78832e76567,daunorubicin +fold1_WT_idx001064,test,COc1ccccc1O,MFPGARILATLTLALHLLHGAHAAIGPAGNMYIVNEDVSPDGFARSAVVARSVPATDPTPATASIPGVLVQGNKGDNFQLNVVNQLSDTTMLKTTSIHWHGFFQAGSSWADGPAFVTQCPVASGDSFLYNFNVPDQAGTFWYHSHLSTQYCDGLRGPFVVYDPSDPHLSLYDIDNADTVITLEDWYHIVAPQNAAIPTPDSTLINGKGRYAGGPTSPLAIINVESNKRYRFRLVSMSCDPNFTFSIDGHSLLVIEADAVNIVPITVDSIQIFAGQRYSFVLTANQAVDNYWIRANPNLGSTGFVGGINSAILRYAGATEDDPTTTSSTSTPLLETNLVPLENPGAPGPPVPGGADININLAMAFDFTTFELTINGVPFLPPTAPVLLQILSGASTAASLLPSGSIYELEANKVVEISMPALAVGGPHPFHLHGHTFDVIRSAGSTTYNFDTPARRDVVNTGTGANDNVTIRFVTDNPGPWFLHCHIDWHLEIGLAVVFAEDVTSISAPPAAWDDLCPIYNALSDNDKGGIVPS,seq_c79e408db43602ba,4-benzoylpyridine +fold1_MD_idx001070,test,CC(N)Cc1c[nH]c2ccccc12,MSTPSVHCLKPSPLHLPSGIPGSPGRQRRHTLPANEFRCLTPEDAAGVFEIEREAFISVSGNCPLNLDEVQHFLTLCPELSLGWFVEGRLVAFIIGSLWDEERLTQESLALHRPRGHSAHLHALAVHRSFRQQGKGSVLLWRYLHHVGAQPAVRRAVLMCEDALVPFFQRFGFHPAGPCAIVVGSLTFTEMHCSLRGHAALRRNSDR,seq_a61b404c8b397ca0,nadph +fold1_MD_idx001075,test,OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,MATDRLTRVHELRERLDETLSANRNEILALLSRIEGKGKGILQHHQVIAEFEEIPEESRQKLTDGAFGEVLRSTQEAIVLPPWVALAVRPRPGVWEYLRVNVHALVVEVLQPAEYLRFKEELVDGSSNGNFVLELDFEPFTASFPRPTLNKSIGNGVQFLNRHLSAKLFHDKESLHPLLEFLRLHSVKGKTLMLNDRIQNPDALQHVLRKAEEYLGTVPPETPYSAFEHKFQEIGLERGWGDNAERVLESIQLLLDLLEAPDPCTLETFLGRIPMVFNVVILSPHGYFAQDNVLGYPDTGGQVVYILDQVRALENEMLHRIKQQGLDIVPRILIITRLLPDAVGTTCGQRLEKVFGTEHSHILRVPFRTENGIVRKWISRFEVWPYLETYTEDVAHELAKELQGKPDLIVGNYSDGNIVASLLAHKLGVTQCTIAHALEKTKYPESDIYWKKLEERYHFSCQFTADLFAMNHTDFIITSTFQEIAGSKDTVGQYESHTAFTLPGLYRVVHGIDVFDPKFNIVSPGADQTIYFPHTETSRRLTSFHTEIEELLYSSVENEEHICVLKDRSKPIIFTMARLDRVKNITGLVEWYGKNAKLRELVNLVVVAGDRRKESKDLEEKAEMKKMYSLIETYKLNGQFRWISSQMNRVRNGELYRVIADTKGAFVQPAVYEAFGLTVVEAMTCGLPTFATCNGGPAEIIVHGKSGFHIDPYHGDRAADLLVEFFEKVKVDPSHWDKISQAGLQRIEEKYTWQIYSQRLLTLTGVYGFWKHVSNLDRRESRRYLEMFYALKYRKLAESVPLAVE,seq_2588eb7bc5ee521b,nadp+ +fold1_MD_idx001079,test,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O,MKDTIVLYPNLGRGHLVSMVELGKLILTHHPSLSITILILTPPTTPSTTTTTLACDSNAQYIATVTATTPSITFHRVPLAALPFNTPFLPPHLLSLELTRHSTQNIAVALQTLAKASNLKAIVIAFMNFNDPKALTENLNNNVPTYFYYTSGASTLALLLYYPTIHPTLIEKKDTDQPLQIQIPGLSTITADDFPNECKDPLSYACQVFLQIAETMMGGAGIIVNTFEAIEEEAIRALSEDATVPPPLFCVGPVISAPYGEEDKGCLSWLNLQPSQSVVLLCFGSMGRFSRAQLKEIAIGLEKSEQRFLWVVRTELGGADDSAEELSLDELLPEGFLERTKEKGMVVRDWAPQAAILSHDSVGGFVTHCGWNSVLEAVCEGVPMVAWPLYAEQKMNRMVMVKEMKVALAVNENKDGFVSSTELGDRVRELMESDKGKEIRQRIFKMKMSAAEAMAEGGTSRASLDKLAKLWKQS,seq_e9b168235d87f1eb,sinapoyl aldehyde +fold1_WT_idx001086,test,COc1ccccc1O,MNTDRRTLLKLTAGLLLSPLARGQASFPEPPVLKSREGLLEVRLKAAPTPVTVAGREARLWTYGGSFPGPTLRVRPGDTVRLELENLLPESTNLHWHGLPISPKVDDPFLEIPPRETWSYVFTVPQDLAGTFWYHPHLHGRVAPQLFAGLAGAIVVESPVDGIPELREAEEHLLVLKDLELASGRPAAHTPMDWINGKEGNLLLVNGASRPTLRASKATLRLRLLNASNARYYRLQLEGHPLYLIASDGGFLEEPYEVPELLLAPGERAEVLVRFQKEGAFRLLALPYDRGVHMMGGMEHMGHGGMAMGTSQRPQTLLTLVAPPRPKPLPLPKALAKLPALSPNQARVTRRITFTEDMMAGRFFINGKTFDHRRVDFRGRVGDLEVWELENQGDMDHPFHLHTHPFQVLSVNGKAFPYRALKDVVNLKAKEVVRLLVPLKDLPGKTVFHCHIVEHEDRGMMGVLEVG,seq_9801682ac5a3d480,coniferaldehyde +fold1_WT_idx001092,test,COc1ccccc1O,MAKFQSLLTFITLSLVASVYASIGPVADLTISNGAVSPDGFSRQAILVNDVFPSPLITGNKGDRFQLNVIDNMTNHTMLKSTSIHWHGFFQHGTNWADGPAFVNQCPISTGHAFLYDFQVPDQAGTFWYHSHLSTQYCDGLRGPIVVYDPQDPHKSLYDVDDDSTVITLADWYHLAAKVGPAVPTADATLINGLGRSISTLNADLAVITVTKGKRYRFRLVSLSCDPNHTFSIDGHSLTVIEADSVNLKPQTVDSIQIFAAQRYSFVLNADQDVDNYWIRALPNSGTRNFDGGVNSAILRYDGAAPVEPTTTQTPSTQPLVESALTTLEGTAAPGNPTPGGVDLALNMAFGFAGGRFTINGASFTPPTVPVLLQILSGAQSAQDLLPSGSVYSLPANADIEISLPATSAAPGFPHPFHLHGHTFAVVRSAGSSTYNYANPVYRDVVSTGSPGDNVTIRFRTDNPGPWFLHCHIDFHLEAGFAVVMAEDIPDVAATNPVPQAWSDLCPTYDALSPDDQ,seq_5073d096b2f45ab8,nadph +fold1_WT_idx001096,test,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MQRRDFLKLTAAVGMASALPLWSRAVFAASRPALPIPSLLAADARNRIALRIQAGKTRFGALNATTWGYNGSLLGPALQLTQGKTVTVDITNQLAEETTLHRHGLEVPGEVDGGPQGVIAPGATRTVSFTPTQRAATCWFHPHQHGSTGRQVAMGLAGLVLIEDEESGRLLLPKQWGIDDVPVIVQDKKFTAAGEIDYQLDVMSAAVGWFGDTLLTNGALYPEHAAPRGWLRLRLLNGCNARSLNFATSDKRPLYVVASDGGLLAEPVKVDELPVLMGERFEVLVDTSDGKPFDLVTLPVSQMGMAVAPFDKPQPVLRVQPLVIPASGKLLDTLAALPALPSLTGLTQRQLQLSMDPMLDRMGLQALMEKYGDQAMAGMDHGMMGHGDMSDMGNMHHGDMSMNHGSGMEHGMSSGKGFDFHNANRINGKAFDMNEPMFAAARGQYERWVISGKGDMMLHPFHIHGTQFRILSENGKPPAAHRRGWKDTVRVEGDVSEVLVKFDHPAPKEFAYMAHCHLLEHEDTGMMLGFTV,seq_53a272abef2ad6ff,nadph +fold1_MD_idx001101,test,OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,MENGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYGEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMYEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGMSTVPEVIVARHCGLRVFGFSLITNAVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLPDKAS,seq_67a58d2fe5ec4952,nadph +fold1_WT_idx001104,test,[Cu+2],MTGITRRRLLSLGAGAAFLTAIRPFDSIAQDAHMGHGAASSATATAGRPLPLPPLIEPDASGVVKLKVQTGRHSFEEGSEAASAGINGAYLGPLVRLKNGETVTLSVENGMDEETTLHWHGLFVPSVLDGGPHNLIEAGAEWKPKVTVNQPASFNWFHPHLHGNTARQAHMGIAGLMVVTDGKDAERGLPEDYGVDDIPLVLQDRRVIEGDKVYQPDIMDLMHGFRGDKLIVNGVVSPEARVPVSIVRLRILNGANARNFHVRLSDNRPLLVIASDGGFIGKPEAVERLTISPGERYEVLVDFSKGEAADLLTYGDDSGGDDLHLMRFVVDSTLRGKITAVPDRLDGPDAADEKLSVKRRSFFFDERMAENMKLMMAKPPVDPHAGHNMGNMDMSSMSGAMDHDMHGARTSADAGPALEALTSGVEMAIAGKPFDMDRIDVEAKLGSWEIWDLTTKEMPHPFHIHGASFRILSLNGKAPPAHQSGWKDTALINGKAEILVHFDREGAKSHPFMFHCHVLEHEDVGMMAQFVTV,seq_74161baf5c307262,d-glucuronate +fold1_MD_idx001111,test,OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,MENGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYGEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMYEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGASTVPEVIVARHCGLRVFGFSLITNKVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLPDKAS,seq_1ee0efa28db60bd6,glyceraldehyde +fold1_WT_idx001114,test,COc1cccc(OC)c1O,MPDIFQQEARGWLRCGAPPFAGAVAGLTTKHGGESKGPFASLNMGLHVGDDRTDVVNNRRRLAEWLAFPLERWVCCEQVHGADIQKVTKSDRGNGAQDFATAVLGVDGLYTDEAGVLLALCFADCVPIYFVAPSAGLVGLAHAGWRGTAGGIAGHMVRLWQTREHIAPSDIYVAIGPAIGPCCYTVDDRVVDSLRPTLPPESPLPWRETSPGQYALDLKEANRLQLLAAGVPNSHIYVSERCTSCEEALFFSHRRDRGTTGRMLAFIGRREEWT,seq_76721cb176f2a6c7,glyceraldehyde +fold1_WT_idx001124,test,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MPDIFQQEARGWLRCGAPPFAGAVAGLTTKHGGESKGPFASLNMGLHVGDDRTVVVANRGRLAQWLSFPLERWVCCEQVHGADIRKVTKNERGNGAQDFATAVPGVDGLYTDEAEVLLALCFADCVPIYFVAPSAGLVGLAHAGWRGTAGGIAGHMVRLWQTREHIAPSDIYVAIGPAIGPCCYTVDDRVVDSLRPTLPPESPLPWRETSPGQYALDLKEANRLQLIAAGVPNSHIYVSERCTSCEEALFFSHRRDRGTTGRMLAFIGRREETA,seq_45dabf47757017c6,nadph +fold1_WT_idx001127,test,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MDRRKFIKTSLFSALGFSVGGLSLLSCGGGGTTGSSSGQGSGTLSKQSLNIPGYFLFPDGQRVSITAKWTTLEVIPGKSTDMLVYEIDNEYNPVIFLRKGQTFSADFVNNSGEDSIIHWHGFRAPWKSDGHPYYAVKDGETYSYPDFTIIDRSGTYFYHPHPHGRTGYQVYYGLAGMIIIEDEDEDNLKQALDLEYGVIDIPLIIQDKTFDSSGQLVYNPMGHMGFWGDTILVNLTPNPYMDVERKIYRFRILNGSNARPYRLALLRGNQRMRFWVIGVEGGLLDTPKEVNEILVAPGERIDILVDFRDASVNDVIKLYNFPHNLIGMGMIGMRMGMGMERGMGMGNGMNMDMGMADNSEFEVMEFRVTKDSAYDKSIPQRLSEVTPINTDGAQVQRITLGMRRMVFTINGETWEDGYANPQDINNPKVLFEQNNGDVVIIEYVNNTGMYHPMHIHGFQFQVLERSLGPLRATDLGWKDTVIVAPMETVRIAVDMSHPYNEHQIYLLHCHILEHHDEGMMVNYRVNA,seq_b3bbdfaff6172a8d,nadph +fold1_MD_idx001130,test,O=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O,MKPYQRQFIEFALNKQVLKFGEFTLKSGRKSPYFFNAGLFNTGRDLALLGRFYAEALVDSGIEFDLLFGPAYKGIPIATTTAVALAEHHDKDLPYCFNRKEAQDHGEGGSLVGSALQGRVMLVDDVITAGTAIRESMEIIQAHGATLAGVLISLDRQERGRGEISAIQEVERDYGCKVISIITLKDLIAYLEEKPDMAEHLAAVRAYREEFGV,seq_ee76e90ee95a2887,nadph +fold1_WT_idx001133,test,Nc1c(N=Nc2ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc2)c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3)c([O-])c12.[Na+].[Na+].[Na+].[Na+],MNLEKFVDELPIPEVAEPVKKNPRQTYYEIAMEEVFLKVHSDLPPTKLWTYNGGLPGPTIKANRNEKVKVKWMNKLPLKHFLPVDHTIHAGHHDEPEVKTVVHLHGGVTPASSDGYPEAWFSRDFEATGPFFEREVYEYPNHQQACTLWYHDHAMALTRLNVYAGLAGFYLISDAFEKSLELPKDEYDIPLMIMDRTFQEDGALFYPSRPNNTPEDSDLPDPSIVPFFCGETILVNGKVWPYLEVEPRKYRFRILNASNTRTYELHLDNDATILQIGSDGGFLPRPVHHQSFSIAPAERFDVIIDFSAYENQTIVLKNKAGCGQEVNPETDANIMQFKVTRPLKGRAAKTLRPIFKPLPPLRPSRADNERTLTLTGTQDKYGRPILLLDNQFWNDPVTENPRLGSVEVWNIVNPTRGTHPIHLHLVQFRVIDRRPFDTDIYQSTGEIVYTGPNEAPPLHEQGYKDTIQAHAGEVIRIIARFVPYSGRYVWHCHILEHEDYDMMRPMDIIQ,seq_9f736ea6ac7aea54,nadph +fold1_MD_idx001143,test,O=P([O-])([O-])OP(=O)([O-])[O-],MKPYQRQFIEFALNKQVLQFGEFTLKSGRKSPYFFNAGLFNTGRDLALLGRFYAEALVDSGIEFDLLFGPAYKGIPIATTTAVALAEHHDKDLPYCFNRKEAKDHGEGGSLVGSALQGRVMLVDDVITAGTAIRESMEIIQAHGATLAGVLISLDRQERGRGEISAIQEVERDYGCKVISIITLKDLIAYLEEKPDMAEHLAAVRAYREEFGV,seq_54ea437175428e6e,dihydroxyacetone +fold1_WT_idx001144,test,[Cu+2],MKLNRRDFVRLAAMSVFAQPVLAALPSVEEARRFRLELRPEQRNWIPQSEMPVDLWGLSDSQLTLRQGEPVEIEVVNQLPEPTTLHWHGLRIENAMDGVSGLTQEPIPPGGTFTYRFTPEDAGTFWAHSHHKTYEQLARGLYLPVVVEEKIASDTDQDILMVIDDWRVNNEGQLDSESLGSLHEWAHGGRLGNFLTINKEVQPSFTVKAGSRVRLRLLNTANARIFAVDLPEVPAWILAKDGQPLANLMQVTETVVMAPAERYDLILDIPRDAEGQLSVTMPTDRAPIEMAYLQVEGLHESERVQSPDPLPANPIEEISPDQIPDHKLVLDMTGGAMGSMTQAVYNGQQMSMQELIQHRQIWAFNGVANRPLDPLLEARSGELVEIEIINNTGWAHGMHLHGHHFKADLARYNPDLWHDTLLMDSGESSRIRFIAGKPGSWLLHCHMIEHQAAGMVSWIKVIG,seq_f68cedadb6c9fcc6,d-lactaldehyde +fold1_WT_idx001152,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MKVIVLGSSHGGYEAVEELLNLHPDAEIQWYEKGDFISFLSCGMQLYLEGKVKDVNSVRYMTGEKMESRGVNVFSNTEITAIQPKEHQVTVKDLVSGEERVENYDKLIISPGAVPFELDIPGKDLDNIYLMRGRQWAIKLKQKTVDPEVNNVVVIGSGYIGIEAAEAFAKAGKKVTVIDILDRPLGVYLDKEFTDVLTEEMEANNITIATGETVERYEGDGRVQKIVTDKNAYDADLVVVAVGVRPNTAWLKGTLELHPNGLIKTDEYMRTSEPDVFAVGDATLIKYNPADTEVNIALATNARKQGRFAVKNLEEPVKPFPGVQGSSGLAVFDYKFASTGINEVMAQKLGKETKAVTVVEDYLMDFNPDKQKAWFKLVYDPETTQILGAQLMSKADLTANINAISLAIQAKMTIEDLAYADFFFQPAFDKPWNIINTAALEAVKQER,seq_5cf7ce32499881c8,p-nitrobenzaldehyde +fold1_WT_idx001153,test,CC1=CC(=O)c2c(O)cccc2C1=O,MKVIVLGSSHGGYEAVEELLNLHPDAEIQWYEKGDFISFLSCGMQLYLEGKVKDVNSVRYMTGEKMESRGVNVFSNTEITAIQPKEHQVTVKDLVSGEERVENYDKLIISPGAVPFELDIPGKDLDNIYLMRGRQWAIKLKQKTVDPEVNNVVVIGSGYIGIEAAEAFAKAGKKVTVIDILDRPLGVYLDKEFTDVLTEEMEANNITIATGETVERYEGDGRVQKIVTDKNAYDADLVVVAVGVRPNTAWLKGTLELHPNGLIKTDEYMRTSEPDVFAVGDATLIKYNPADTEVNIALATNARKQGRFAVKNLEEPVKPFPGVQGSSGLAVFDYKFASTGINEVMAQKLGKETKAVTVVEDYLMDFNPDKQKAWFKLVYDPETTQILGAQLMSKADLTANINAISLAIQAKMTIEDLAYADFFFQPAFDKPWNIINTAALEAVKQER,seq_5cf7ce32499881c8,p-nitrobenzaldehyde +fold1_WT_idx001156,test,O=C1C(Cl)=C(Cl)C(=O)c2ccccc21,MKVIVLGSSHGGYEAVEELLNLHPDAEIQWYEKGDFISFLSCGMQLYLEGKVKDVNSVRYMTGEKMESRGVNVFSNTEITAIQPKEHQVTVKDLVSGEERVENYDKLIISPGAVPFELDIPGKDLDNIYLMRGRQWAIKLKQKTVDPEVNNVVVIGSGYIGIEAAEAFAKAGKKVTVIDILDRPLGVYLDKEFTDVLTEEMEANNITIATGETVERYEGDGRVQKIVTDKNAYDADLVVVAVGVRPNTAWLKGTLELHPNGLIKTDEYMRTSEPDVFAVGDATLIKYNPADTEVNIALATNARKQGRFAVKNLEEPVKPFPGVQGSSGLAVFDYKFASTGINEVMAQKLGKETKAVTVVEDYLMDFNPDKQKAWFKLVYDPETTQILGAQLMSKADLTANINAISLAIQAKMTIEDLAYADFFFQPAFDKPWNIINTAALEAVKQER,seq_5cf7ce32499881c8,p-nitrobenzaldehyde +fold1_WT_idx001165,test,OO,MSFKTLSALALALGAAVQFASAAVPLVQKRATCDDGRTTANAACCILFPILDDIQENLFDGAQCGEEVHESLRLTFHDAIGFSPTLGGGGADGSIIAFDTIETNFPANAGIDEIVSAQKPFVAKHNISAGDFIQFAGAVGVSNCPGGVRIPFFLGRPDAVAASPDHLVPEPFDSVDSILARMGDAGFSPVEVVWLLASHSIAAADKVDPSIPGTPFDSTPGVFDSQFFIETQLKGRLFPGTADNKGEAQSPLQGEIRLQSDHLLARDPQTACEWQSMVNNQPKIQNRFAATMSKMALLGQDKTKLIDCSDVIPTPPALVGAAHLPAGFSLSDVEQACAATPFPALTADPGPVTSVPPVPGS,seq_af89ce6ba7fbdc46,16-ketoestrone +fold1_WT_idx001179,test,OO,MNPSLNAFRPGRLLVAASLTASLLSLSVQAATLTRDNGAPVGDNQNSQTAGPNGSVLLQDVQLLQKLQRFDRERIPERVVHARGTGAHGEFVASADISDLSMAKVFRKGEKTPVFVRFSAVVHGNHSPETLRDPRGFATKFYTADGNWDLVGNNFPTFFIRDAIKFPDMVHAFKPDPRSNLDDDSRRFDFFSHVPEATRTLTLLYSNEGTPASYREMDGNSVHAYKLVNARGEVHYVKFHWKSLQGQKNLDPKQVAEVQGRDYSHMTNDLVSAIRKGDFPKWDLYIQVLKPEDLAKFDFDPLDATKIWPGIPERKIGQMVLNRNVDNFFQETEQVAMAPSNLVPGIEPSEDRLLQGRLFAYADTQMYRVGANGLGLPVNRPRSEVNTVNQDGALNAGHSTSGVNYQPSRLDPREEQASARYVRTPLSGTTQQAKIQREQNFKQTGELFRSYGKKDQADLIASLGGALAITDDESKYIMLSYFYKADSDYGTGLAKVAGADLQRVRQLAAKLQD,seq_9746bdb7103dc229,1-butanol +fold1_WT_idx001194,test,OO,MKTQTKVMGGHVLLTVFTLCMLCSAVRAQLSPDIYAKSCPNLLQIVRDQVKIALKAEIRMAASLIRLHFHDCFVNGCDASVLLDGTNSEKLAIPNVNSVRGFEVIDTIKAAVENACPGVVSCADILTLAARDSVYLSGGPQWRVALGRKDGLVANQSSANNLPSPFEPLDAIIAKFAAVGLNVTDVVALSGAHTFGQAKCDLFSNRLFNFTGAGTPDSTLETTLLSDLQTVCPIGGNGNKTAPLDRNSTDAFDNNYFKNLLEGKGLLSSDQILFSSDLAVNTTKRLVEAYSRSQYLFFRDFTCSMIRMGSLVNGASGEVRTNCRVIN,seq_7b7d228555700108,nad+ +fold1_WT_idx001200,test,O=N[O-],QLNATFYSGTCPNASAIVRSTIQQAFQSDTRIGASLIRLHFHDCFVDGCDASILLDDSGSIQSEKNAGPNANSARGFNVVDNIKTALENTCPGVVSCSDILALASEASVSLTGGPSWTVLLGRRDSLTANLAGANSAIPSPFEGLSNITSKFSAVGLNTNDLVALSGAHTFGRARCGVFNNRLFNFSGTNGPDPTLNSTLLSSLQQLCPQNGSASTITNLDLSTPDAFDNNYFANLQSNNGLLQSDQELFSTLGSATIAVVTSFASNQTLFFQAFAQSMINMGNISPLTGSNGEIRLDCKKVDGS,seq_dfeac7cf46ca6575,imp +fold1_MD_idx001201,test,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MSKAIKYYYDFLSQPSRALWIAMKLGKTPFEDCPVALRKQEQLTDEYRSINRFQKVPAIVDGKFQLGESVSIVRYLADKGVFSEQLYPKTLEERARVDEFLEWQHFNVRLVCSLFFRQVWLLPAKGLAPAPKPEAVKKLIKDVESNLGLLERLWLEKDFLVGDKLTVADIFGSSEINQMKLCQYNVNEKQFPKVAKWMERVRDATNPYYDEAHSFVYKTSQQAVKAKN,seq_5bedb68d70ce23e2,imp +fold1_WT_idx001204,test,N[C@@H](CO)Cc1ccc(O)cc1,MHSPSSTSFTWILITLGCLAFYASLSDAQLTPTFYDTSCPNVSNIVRDIIINELRSDPRITASILRLHFHDCFVNGCDASILLDNTTSFLTEKDALGNANSARGFPTVDRIKAAVERACPRTVSCADVLTIAAQQSVNLAGGPSWRVPLGRRDSLQAFLDLANANLPAPFFTLPQLKDAFAKVGLDRPSDLVALSGGHTFGKNQCRFIMDRLYNFSNTGLPDPTLNTTYLQTLRQQCPLNGNQSVLVDFDLRTPTVFDNKYYVNLKEQKGLIQSDQELFSSPNATDTIPLVRSFADGTQKFFNAFVEAMNRMGNITPLTGTQGEIRLNCRVVNSNSLLHDIVEVVDFVSSM,seq_4e67c46c174a689f,h2o +fold1_WT_idx001209,test,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MVSQETIKHVKDLIAENEIFVASKTYCPYCHAALNTLFEKLKVPRSKVLVLQLNDMKEGADIQAALYEINGQRTVPNIYINGKHIGGNDDLQELRETGELEELLEPILAN,seq_3d0e8781df5bb576,3-acetylpyridine-adenine dinucleotide +fold1_MD_idx001211,test,C=C(C)CCOP(=O)(O)OP(=O)(O)O,MEAKIDELINNDPVWSSQNESLISKPYNHILLKPGKNFRLNLIVQINRVMNLPKDQLAIVSQIVELLHNSSLLIDDIEDNAPLRRGQTTSHLIFGVPSTINTANYMAFRAMQLVSQLTTKEPLYHNLITIFNEELINLARGQGLDIYWRDFLPEIIPTQEMYLNMVMNKTGGLFRLTLRLMEALSPSSHHGHSLVPFINLLGIIYQIRDDYLNLKDFQMSSEKGFAEDITEGKLSFPIVHALNFTKTKGQTEQHNEILRILLLRTSDKDIKLKLIQILEFDTNSLAYTKNFINQLVNMIKNDNENKYLPDLASHSDTATNLHDELLYIIDHLSEL,seq_90cfd47f3e3befe8,nad+ +fold1_WT_idx001221,test,O=O,MPVDKNLRDLEPGIHTDLEGRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQHQTSELWLKLLAHELRAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVLETLTPSEYMGFRDVLGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAGQARLREVLEAPSLYEEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPVFERIYENTDRYWREYSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTGGSSGVGFLQQALALTFFPELFDVRTSVGVDNRPPQGSADAGKR,seq_3110aed126d649f5,tropinone +fold1_MD_idx001222,test,C=C(C)CCOP(=O)(O)OP(=O)(O)O,MMLSATQPLSEKLPAHGCRHVAIIMDGNGRWAKKQGKIRAFGHKAGAKSVRRAVSFAANNGIEALTLYAFSSENWNAPAQEVSALMELFVWALDSEVKSLHRHNVRLRIIGDTSRFNSRLQERIRKSEALTAGNTGLTLNIAANYGGRWDIVQGVRQLAEKVQQGNLQPDQIDEEMLNQHVCMHELAPVDLVIRTGGEHRISNFLLWQIAYAELYFTDVLWPDFDEQDFEGALNAFANRERRFGGTEPGDETA,seq_2b14b82a8c20aca8,nadph +fold1_WT_idx001222,test,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MPVDKNLRDLEPGIHTDLEGRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQHQTSELWLKLLAHELRAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVLETLTPSEYMGFRDVLGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAGQARLREVLEAPSLYEEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPVFERIYENTDRYWREYSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTGGSSGVGFLQQALALTFFPELFDVRTSVGVDNRPPQGSADAGKR,seq_3110aed126d649f5,nadph +fold1_WT_idx001227,test,Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1,MFSAGHKIKGTVVLMPKNELEVNPDGSAVDNLNAFLGRSVSLQLISATKADAHGKGKVGKDTFLEGINTSLPTLGAGESAFNIHFEWDGSMGIPGAFYIKNYMQVEFFLKSLTLEAISNQGTIRFVCNSWVYNTKLYKSVRIFFANHTYVPSETPAPLVSYREEELKSLRGNGTGERKEYDRIYDYDVYNDLGNPDKSEKLARPVLGGSSTFPYPRRGRTGRGPTVTDPNTEKQGEVFYVPRDENLGHLKSKDALEIGTKSLSQIVQPAFESAFDLKSTPIEFHSFQDVHDLYEGGIKLPRDVISTIIPLPVIKELYRTDGQHILKFPQPHVVQVSQSAWMTDEEFAREMIAGVNPCVIRGLEEFPPKSNLDPAIYGDQSSKITADSLDLDGYTMDEALGSRRLFMLDYHDIFMPYVRQINQLNSAKTYATRTILFLREDGTLKPVAIELSLPHSAGDLSAAVSQVVLPAKEGVESTIWLLAKAYVIVNDSCYHQLMSHWLNTHAAMEPFVIATHRHLSVLHPIYKLLTPHYRNNMNINALARQSLINANGIIETTFLPSKYSVEMSSAVYKNWVFTDQALPADLIKRGVAIKDPSTPHGVRLLIEDYPYAADGLEIWAAIKTWVQEYVPLYYARDDDVKNDSELQHWWKEAVEKGHGDLKDKPWWPKLQTLEDLVEVCLIIIWIASALHAAVNFGQYPYGGLIMNRPTASRRLLPEKGTPEYEEMINNHEKAYLRTITSKLPTLISLSVIEILSTHASDEVYLGQRDNPHWTSDSKALQAFQKFGNKLKEIEEKLVRRNNDPSLQGNRLGPVQLPYTLLYPSSEEGLTFRGIPNSISI,seq_07f06fe435587bbd,epitestosterone +fold1_WT_idx001235,test,O=[N+]([O-])c1ccc(O)c(O)c1,MKKGVLRPGHIQLRVLNLESALAHYRDLLGLIEVDRDDFGRVYLKAWTEVDKFSLVLREADEPGMDFMGFKVVDEDALRQLERDLMAYGCAVEQLPAGELNSCGRRVRFQAPSGHHFELYADKEYTGKWGVNEVNPEAWPRDLKGMAAVRFDHALMYGDELPATYDLFTKVLGFYLAEQVLDENGTRVAQFLSLSTKAHDVAFIHHPEKGRLHHVSFHLETWEDVLRAADLISMTDTSIDIGPTRHGLTHGKTIYFFDPSGNRNEVFCGGDYNYPDHKPVTWTTDQLGKAIFYHDRILNERFMTVLT,seq_d65afb3956cd8553,nadp+ +fold1_MD_idx001244,test,[S-2],MASRIAKDVTELIGNTPLVYLNNVAEGCVGRVAAKLEMMEPCSSVKDRIGFSMISDAEKKGLIKPGESVLIEPTSGNTGVGLAFTAAAKGYKLIITMPASMSTERRIILLAFGVELVLTDPAKGMKGAIAKAEEILAKTPNGYMLQQFENPANPKIHYETTGPEIWKGTGGKIDGFVSGIGTGGAITGAGKYLKEQNANVKLYGVEPVESAILSGGKPGPHKIQGIGAGFIPSVLNVDLIDEVVQVSSDESIDMARQLALKEGLLVGISSGAAAAAAIKLAQRPENAGKLFVAIFPSFGERYLSTVLFDATRKEAEAMTFEA,seq_6035b73d1e58eb44,"17alpha,21-dihydroxy-5beta-pregnane-3,11,20-trione" +fold1_MD_idx001246,test,[S-2],MASRIAKDVTELIGNTPLVYLNNVAEGCVGRVAAKLEMMEPCSSVKDRIGFSMISDAEKKGLIKPGESVLIEPTAGNTGVGLAFTAAAKGYKLIITMPASMSTERRIILLAFGVELVLTDPAKGMKGAIAKAEEILAKTPNGYMLQQFENPANPKIHYETTGPEIWKGTGGKIDGFVSGIGTGGTITGAGKYLKEQNANVKLYGVEPVESAILSGGKPGPHKIQGIGAGFIPSVLNVDLIDEVVQVSSDESIDMARQLALKEGLLVGISSGAAAAAAIKLAQRPENAGKLFVAIFPSFGERYLSTVLFDATRKEAEAMTFEA,seq_61657e48ff819068,"5beta-androstane-3,17-dione" +fold1_WT_idx001246,test,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,MKTLCTHSLPKEKMPYLLRSGEGERYLFGRQVATVMANGRSTGDLFEIVLLSGGKGDAFPLHVHKDTHEGILVLDGKLELTLDGERYLLISGDYANIPAGTPHSYRMQSHRTRLVSYTMKGNVAHLYSVIGNPYDHAEHPPYASEEVSNERFAEAAAVADIVFLDEAKPACSAKLAELTELPDGAVPYVLESGEGDRLLTGDQLHRIVAAQKNTDGQFIVVSSEGPKGDRIVDHYHEYHTETFYCLEGQMTMWTDGQEIQLNPGDFLHVPANTVHSYRLDSHYTKMVGVLVPGLFEPFFRTLGDPYEGHIFPCEPQALRFDRILQNIEALDLKVMKP,seq_849e49a0e64257c8,"5beta-androstane-3,17-dione" +fold1_MD_idx001247,test,[S-2],MASRIAKDVTELIGNTPLVYLNNVAEGCVGRVAAKLEMMEPCSSVKDRIGFSMISDAEKKGLIKPGESVLIEPTTGNTGVGLAFTAAAKGYKLIITMPASMSTERRIILLAFGVELVLTDPAKGMKGAIAKAEEILAKTPNGYMLQQFENPANPKIHYETTGPEIWKGTGGKIDGFVSGIGTGGTITGAGKYLKEQNANVKLYGVEPVESAILSGGKPGPHKIQGIGAGFIPSVLNVDLIDEVVQVSSDESIDMARQLALKEGLLVGISSGAAAAAAIKLAQRPENAGKLFVAIFPSFGERYLSTVLFDATRKEAEAMTFEA,seq_0a298c840759fd86,"5beta-androstane-3,17-dione" +fold1_WT_idx001249,test,CCCCC[C@@H](/C=C/C=C\CCCCCCCC(=O)O)OO,MGRYRIRVATGAWLFSGSYNRVQLWLVGTRGEAELELQLRPARGEEEEFDHDVAEDLGLLQFVRLRKHHWLVDDAWFCDRITVQGPGACAEVAFPCYRWVQGEDILSLPEGTARLPGDNALDMFQKHREKELKDRQQIYCWATWKEGLPLTIAADRKDDLPPNMRFHEEKRLDFEWTLKAGALEMALKRVYTLLSSWNCLEDFDQIFWGQKSALAEKVRQCWQDDELFSYQFLNGANPMLLRRSTSLPSRLVLPSGMEELQAQLEKELQNGSLFEADFILLDGIPANVIRGEKQYLAAPLVMLKMEPNGKLQPMVIQIQPPNPSSPTPTLFLPSDPPLAWLLAKSWVRNSDFQLHEIQYHLLNTHLVAEVIAVATMRCLPGLHPIFKFLIPHIRYTMEINTRARTQLISDGGIFDKAVSTGGGGHVQLLRRAAAQLTYCSLCPPDDLADRGLLGLPGALYAHDALRLWEIIARYVEGIVHLFYQRDDIVKGDPELQAWCREITEVGLCQAQDRGFPVSFQSQSQLCHFLTMCVFTCTAQHAAINQGQLDWYAWVPNAPCTMRMPPPTTKEDVTMATVMGSLPDVRQACLQMAISWHLSRRQPDMVPLGHHKEKYFSGPKPKAVLNQFRTDLEKLEKEITARNEQLDWPYEYLKPSCIENSVTI,seq_f2b7e56a5de014d4,3beta-hydroxyandrost-5-en-17-one +fold1_WT_idx001250,test,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-],MGLYRIRVSTGASLYAGSNNQVQLWLVGQHGEAALGKRLWPARGKETELKVEVPEYLGPLLFVKLRKRHLLKDDAWFCNWISVQGPGAGDEVRFPCYRWVEGNGVLSLPEGTGRTVGEDPQGLFQKHREEELEERRKLYRWGNWKDGLILNMAGAKLYDLPVDERFLEDKRVDFEVSLAKGLADLAIKDSLNVLTCWKDLDDFNRIFWCGQSKLAERVRDSWKEDALFGYQFLNGANPVVLRRSAHLPARLVFPPGMEELQAQLEKELEGGTLFEADFSLLDGIKANVILCSQQHLAAPLVMLKLQPDGKLLPMVIQLQLPRTGSPPPPLFLPTDPPMAWLLAKCWVRSSDFQLHELQSHLLRGHLMAEVIVVATMRCLPSIHPIFKLIIPHLRYTLEINVRARTGLVSDMGIFDQIMSTGGGGHVQLLKQAGAFLTYSSFCPPDDLADRGLLGVKSSFYAQDALRLWEIIYRYVEGIVSLHYKTDVAVKDDPELQTWCREITEIGLQGAQDRGFPVSLQARDQVCHFVTMCIFTCTGQHASVHLGQLDWYSWVPNAPCTMRLPPPTTKDATLETVMATLPNFHQASLQMSITWQLGRRQPVMVAVGQHEEEYFSGPEPKAVLKKFREELAALDKEIEIRNAKLDMPYEYLRPSVVENSVAI,seq_89dc31319810b0d0,3beta-hydroxyandrost-5-en-17-one 3-sulfate +fold1_WT_idx001258,test,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MALSKISPTEGSRRILEDHHIDEDVGFALPHPLVELPDAYSPWVLVARNLPVLIENGQLREEVEKLPTLSTDGLRGHRLQRLAHLALGYITMAYVWNRGDDDVRKVLPRNIAVPYCELSEKLGLPPILSYADCVLANWKKKDPNGPMTYENMDILFSFPGGDCDKGFFLVSLLVEIAASPAIKAIPTVSSAVERQDLKALEKALHDIATSLEKAKEIFKRMRDFVDPDTFFHVLRIYLSGWKCSSKLPEGLLYEGVWDTPKMFSGGSAGQSSIFQSLDVLLGIKHEAGKESPAEFLQEMREYMPPAHRNFLFFLESAPPVREFVISRHNEDLTKAYNECVNGLVSVRKFHLAIVDTYIMKPSKKKPTDGDKSEEPSNVESRGTGGTNPMTFLRSVKDTTEKALLSWP,seq_8ff615cad7527de9,(1s)-(+)-camphorquinone +fold1_MD_idx001259,test,C=C(C)CCOP(=O)(O)OP(=O)(O)O,MTGLYELVWRVLHALLCLHRTLTSWLRVRFGTWNWIWRRCCRAASAAVLAPLGFTLRKPPAVGRNRRHHRHPRGGSCLAAAHHRMRWRADGRSLEKLPVHMGLVITEVEQEPSFSDIASLVVWCMAVGISYISVYDHQGIFKRNNSRLMDEILKQQQELLGLDCSKYSPEFANSNDKDDQVLNCHLAVKVLSPEDGKADIVRAAQDFCQLVAQKQKRPTDLDVDTLASLLSSNGCPDPDLVLKFGPVDSTLGFLPWHIRLTEIVSLPSHLNISYEDFFSALRQYAACEQHLGK,seq_af1a16da7820c063,"9,10-phenanthroquinone" +fold1_MD_idx001263,test,C=C(C)CCOP(=O)(O)OP(=O)(O)O,MNLEKINELTAQDMAGVNAAILEQLNSDVQLINQLGYYIVSGGGKRIRPMIAVLAARAVGYEGNAHVTIAALIEFIHTATLLHDDVVDESDMARGKATANAAFGNAASVLVGDFIYTRAFQMMTSLGSLKVLEVMSEAVNVIAEGEVLQLMNVNDPDITEENYMRVIYSKTARLFEAAAQCSGILAGCTPEEEKGLQDYGRYLGTAFQLIDDLLDYNADGEQLGKNVGDDLNEGKPTLPLLHAMHHGTPEQAQMIRTAIEQGNGRHLLEPVLEAMNACGSLEWTRQRAEEEADKAIAALQVLPDTPWREALIGLAHIAVQRDR,seq_d609aed395e196a0,4-nitroacetophenone +fold1_WT_idx001264,test,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MRYTPEVSLDEYGVSLQNGFLPHSPPLKTMESPYYWPWEHIVSDLPDHIRFRTIRQAVETLPVLSTSKLQGEPEWRRAYLLLAYLTHAYIWGGEKPKDVLPPAISSPFLEVSSHLELPPCATYAALNLWNYATSDPNADLTDPDLLSVTASFTGTKDEEWFLMISVALEAKGAQLIPLMLDTIHAVSIDDAQLACDSLLALSEGLKELRKLLERMYEKNRPSVFYHQLRPLLAGSKNMASAGLPNGVFYDIGDGQGQWHQYSGGSNAQSSLIQTFDIFLGVEHIATGGMKTNDAVQPRAKNGFMQEMRNYMPGPHRRFLEMLTRVSNVRAYALSHKANSPIRDAYNAAVMSLGVFRDSHIQIVTRYIIMAAKAKPPTNESTQVNLATSTTTHMRDKNEKLTGGIHGTGGTDLIPFLKQTRDTTKATASYD,seq_6e4df0e0c66560ac,4-nitroacetophenone +fold1_MD_idx001285,test,NCCCC(=O)O,MNSNKELMQRRSQAIPRGVGQIHPIFADRAENCRVWDVEGREYLDFAGGQAVLNTGHLHPKVVAAVEAQLKKLSHTCFQVLAYEPYLELCEIMNQKVPGDFAKKTLLVTTGSEAVENAVKIARAATKRSGTIAFSGAYHGRTHYTLALTGKVNPYSAGMGLMPGHVYRALYPCPLHGISEDDAIASIHRIFKNDAAPEDIAAIVIEPVQGEGGFYASSPAFMQRLRALCDEHGIMLIADEVQSGAGRTGTLFAMEQMGVAPDLTTFAKSIAGGFPLAGVTGRAEVMDAVAPGGLGGTYAGNPIACVAALEVLKVFEQENLLQKANDLGQKLKDGLLAIAEKHPEIGDVRGLGAMIAIELFEDGDHNKPDAKLTAEIVARARDKGLILLSCGPYYNVLRILVPLTIEDAQIRQGLEIISQCFDEAKQ,seq_9c31ffb26b9b0cf5,nadph +fold1_MD_idx001287,test,O=C([O-])CCC(=O)[O-],MNSNKELMQRRSQAIPRGVGQIHPIFADRAENCRVWDVEGREYLDFAGGIAVLNTGHLHPKVVAAVEAQLKKLSHTCFQVLAYEPYLELCEIMNQKVPGDFAKKTLLVTTGSEAVENAVKIARAATKRSGTIAFSGAYHGRTHYTLALTGKVNPYSAGMGLMPGHVYRALYPCPLHGISEDDAIASIHRIFKNDAAPEDIAAIVIEPVQGEGGFYASSPAFMQRLRALCDEHGIMLIADEAQSGAGRTGTLFAMEQMGVAPDLTTFAKSIAGGFPLAGVTGRAEVMDAVAPGGLGGTYAGNPIACVAALEVLKVFEQENLLQKANDLGQKLKDGLLAIAEKHPEIGDVRGLGAMIAIELFEDGDHNKPDAKLTAEIVARARDKGLILLSCGPYYNVLRILVPLTIEDAQIRQGLEIISQCFDEAKQ,seq_955c0ff3fd3dc4f5,nadph +fold1_WT_idx001289,test,CCCC[N+](=O)[O-],MHFPGHSSKKEESAQAALTKLNSWFPTTKNPVIISAPMYLIANGTLAAEVSKAGGIGFVAGGSDFRPGSSHLTALSTELASARSRLGLTDRPLTPLPGIGVGLILTHTISVPYVTDTVLPILIEHSPQAVWLFANDPDFEASSEPGAKGTAKQIIEALHASGFVVFFQVGTVKDARKAAADGADVIVAQGIDAGGHQLATGSGIVSLVPEVRDMLDREFKEREVVVVAAGGVADGRGVVGALGLGAEGVVLGTRFTVAVEASTPEFRRKVILETNDGGLNTVKSHFHDQINCNTIWHNVYDGRAVRNASYDDHAAGVPFEENHKKFKEAASSGDNSRAVTWSGTAVGLIKDQRPAGDIVRELREEAKERIKKIQAFAA,seq_71187de82e7fd6f7,nadph +fold1_MD_idx001293,test,O=C(O)CCC(=O)C(=O)O,MSSTHQLVSSMISSSSSTFLAPSNFNLRTRNACLPMAKRVNTCKCVATPQEKIEYKTKVSRNSNMSKLQAGYLFPEIARRRSAHLLKYPDAQVISLGIGDTTEPIPEVITSAMAKKAHELSTIEGYSGYGAEQGAKPLRAAIAKTFYGGLGIGDDDVFVSDGAKCDISRLQVMFGSNVTIAVQDPSYPAYVDSSVIMGQTGQFNTDVQKYGNIEYMRCTPENGFFPDLSTVGRTDIIFFCSPNNPTGAAATREQLTQLVEFAKKNGSIIVYDSAYAMYMSDDNPRSIFEIPGAEEVAMETASFSKYAGFTGVRLGWTVIPKKLLYSDGFPVAKDFNRIICTCFNGASNISQAGALACLTPEGLEAMHKVIGFYKENTNIIIDTFTSLGYDVYGGKNASYVWVHFPNQSSWDVFAEILEKTHVVTTPGSGFGPGGEGFVRVSAFGHRENILEACRRFKQLYK,seq_dba0e21a69cea512,nadph +fold1_MD_idx001297,test,N[C@@H](CCCC(=O)O)C(=O)O,MKPLSWSEAFGKGAGRIQAETIRELLKLTQRPGILSFAGGLPAPELFPKEEAAEAAARILREKGEVALQYSPTEGYAPLRAFVAEWIGVRPEEVLITTGSQQALDLVGKVFLDEGSPVLLEAPSYMGAIQAFRLQGPRFLTVPAGEEGPDLDALEEVLKRERPRFLYLIPSFQNPTGGLTPLPARKRLLQMVMERGLVVVEDDAYRELYFGEARLPSLFELAREAGYPGVIYLGSFSKVLSPGLRVAFAVAHPEALQKLVQAKQGADLHTPMLNQMLVHELLKEGFSERLERVRRVYREKAQAMLHALDREVPKEVRYTRPKGGMFVWMELPKGLSAEGLFRRALEENVAFVPGGPFFANGGGENTLRLSYATLDREGIAEGVRRLGRALKGLLALV,seq_dc64438a39a1fe34,nadph +fold1_MD_idx001300,test,O=C(O)CCC(=O)C(=O)O,MKPLSWSEAFGKGAGRIQASTIQELLKLTQRPGILSFAGGLPAPELFPKEEAAEAAARILREKGEVALQYSPTEGYAPLRAFVAEWIGVRPEEVLITTGSQQALDLVGKVFLDEGSPVLLEAPSYMGAIQAFRLQGPRFLTVPAGEEGPDLDALEEVLKRERPRFLYLIPSFQNPTGGLTPLPARKRLLQMVMERGLVVVEDDAYRELYFGEARLPSLFELAREAGYPGVIYLGSFSKVLSPGLRVAFAVAHPEALQKLVQAKQGADLHTPMLNQMLVHELLKEGFSERLERVRRVYREKAQAMLHALDREVPKEVRYTRPKGGMFVWMELPKGLSAEGLFRRALEENVAFVPGGPFFANGGGENTLRLSYATLDREGIAEGVRRLGRALKGLLALV,seq_590cb4fc9e4b5fda,nadph +fold1_WT_idx001304,test,COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341,METPILIKLGNGLSIPSVQELAKLTLAEIPSRYTCTGESPLNNIGASVTDDETVPVIDLQNLLSPEPVVGKLELDKLHSACKEWGFFQLVNHGVDALLMDNIKSEIKGFFNLPMNEKTKYGQQDGDFEGFGQPYIESEDQRLDWTEVFSMLSLPLHLRKPHLFPELPLPFRETLESYLSKMKKLSTVVFEMLEKSLQLVEIKGMTDLFEDGLQTMRMNYYPPCPRPELVLGLTSHSDFSGLTILLQLNEVEGLQIRKEERWISIKPLPDAFIVNVGDILEIMTNGIYRSVEHRAVVNSTKERLSIATFHDSKLESEIGPISSLVTPETPALFKRGRYEDILKENLSRKLDGKSFLDYMRM,seq_68279fa718d0ff43,nadph +fold1_MD_idx001309,test,C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O,MKTLSPAVITLLWRQDAAEFYFSRLSHLPWAMLLHSGYADHPYSRFDIVVAEPICTLTTFGKETVVSESEKRTTTTDDPLQVLQQVLDRADIRPTHNEDLPFQGGALGLFGYDLGRRFESLPEIAEQDIVLPDMAVGIYDWALIVDHQRHTVSLLSHNDVNARRAWLESQQFSPQEDFTLTSDWQSNMTREQYGEKFRQVQEYLHSGDCYQVNLAQRFHATYSGDEWQAFLQLNQANRAPFSAFLRLEQGAILSLSPERFILCDNSEIQTRPIAGTLPRLPDPQEDSKQAVKLANSAKDRAENLMIVDLMRNDIGRVAVAGSVKVPELFVVEPFPAVHHLVSTITAQLPEQLHASDLLRAAFPGGSITGAPKVRAMEIIDELEPQRRNAWCGSIGYLSFCGNMDTSITIRTLTAINGQIFCSAGGGIVADSQEEAEYQETFDKVNRILKQLEK,seq_745604a85c3c4a06,nadph +fold1_MD_idx001314,test,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MQEIIDQFAIDKEKMEIIVSKLLEEMENGLQDKPSTLQMLPTYAPIPTGKEVGTFMGIDVGGTNLRVLLLEIPEPGVRGELKSVECIMPKTSTTVDQFFGFIAQKIKEFVENNNLKEKEIKAGLTFSFAVEQIAIDKGIQQSWTKGWDVKESIGKDIVEIFHNQLAKINVNNIRIVAFINDTTGTFANLAYDDASCGMGLIFGTGTNGCYIEKTSNFAASKLKSVYKEDYMIVNTEWGGLQFPELGLNRFDDMINDVSVNKDQQRYEKMSSGIYMGWLARLAIRELIEKKVIFERYADAEVFSNSPDDTQFNDKKKYSSRHTEIVEDTSPELSRVDTILKSLGVNDSTLEERKILKAITEAVVKRAAYLSAAATVALYRKMVPYMKERTTAGIDGTVYEKSVPFKRFYLEAIRLLQPKENFTCQLSKDGSGLGAVIVAAAVACKH,seq_99d3a470b4bed7f7,nadph +fold1_WT_idx001317,test,Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,MSTYPINAPGQSADAAVLIVGGGPTGLIAANELLRRGVSCRMIDRLPVAHQTSKSCTIHARSMEMMEHIGIAARYIETGVRSNGFTFNFENTDANALLDFSVLPGRYPFITIYNQNETERVLRHDLEATYSFQPEWGTQLLALNQDENGIRADLRLKDGTKQTISPRWVIGADGVRSRVRECLGIAYEGEDYEENVLQMMDVGIQDFEAGDDWIHYFIGQDKFVFVTKLPGSNYRVIISDLGGANKSNLEETREAFQGYLSSFDDHATLDEPRWATKWRVWKRMATAYRKGNVFLAGDAAHCHSPSGGSGMNVGMQDAFNLGWKIAMVERGEAKPDLLDTYHTERTPVAQQLLEGTHAMHEIIMGHGKGLTDRIELTQAPGWHDAATYRVSGMSYNYRDQLVSFNDDRLAGPSAGDRIPDAELAPRIRLFDLVRNTRPTLLVAPATEAEVAEAEKLRDLIREQWPLVKPVLVRPQGSEESIEGDVHVDSYGQLKREWGDNAKGWAALLRPDNYIHARAGLDRGDLLVQAIDAMLVRCA,seq_eb5d2d5dea87810a,nadph +fold1_MD_idx001320,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSGASSSEQNNNSYETKTPNLRMSEKKCSWASYMTNSPTLIVMIGLPARGKTYVSKKLTRYLNWIGVPTKVFNLGVYRREAVKSYKSYDFFRHDNEEAMKIRKQCALVALEDVKAYLTEENGQIAVFDATNTTRERRDMILNFAEQNSFKVFFVESVCDDPDVIAANILEVKVSSPDYPERNRENVMEDFLKRIECYKVTYRPLDPDNYDKDLSFIKVINVGQRFLVNRVQDYIQSKIVYYLMNIHVQPRTIYLCRHGESEFNLLGKIGGDSGLSVRGKQFAQALRKFLEEQEITDLKVWTSQLKRTIQTAESLGVPYEQWKILNEIDAGVCEEMTYAEIEKRYPEEFALRDQEKYLYRYPGGESYQDLVQRLEPVIMELERQGNVLVISHQAVMRCLLAYFLDKGADELPYLRCPLHTIFKLTPVAAGCKVETIKLNVEAVNTHRDKPTNNFPKNQTPVRMRRNSFTPLSSSNTIRRPRNYSVGSRPLKPLSPLRAQDMQEGAD,seq_f646ee3f6bd91fd8,nadph +fold1_WT_idx001326,test,CC(=O)c1ccc(O)cc1,MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFARTTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGKRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG,seq_71dfe7119ee469ec,nadph +fold1_MD_idx001327,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MLDDRARMEAAKKEKVEQILAEFQLQEEDLKKVMRRMQKEMDRGLRLETHEEASVKMLPTYVRSTPEGSEVGDFLSLDLGGTNFRVMLVKVGEGEEGQWSVKTKHQMYSIPEDAMTGTAEMLFDYISECISDFLDKHQMKHKKLPLGFTFSFPVRHEDIDKGILLNWTKGFKASGAEGNNVVGLLRDAIKRRGDFEMDVVAMVADTVATMISCYYEDHQCEVGMIVGTGCNACYMEEMQNVELVEGDEGRMCVNTEWGAFGDSGELDEFLLEYDRLVDESSANPGQQLYEKLIGGKYMGELVRLVLLRLVDENLLFHGEASEQLRTRGAFETRFVSQVESDTGDRKQIYNILSTLGLRPSTTDCDIVRRACESVSTRAAHMCSAGLAGVINRMRESRSEDVMRITVGVDGSVYKLHPSFKERFHASVRRLTPSCEITFIESEEGSGRGAALVSAVACKKACMLGQ,seq_1d7fb12104f016e2,nadph +fold1_WT_idx001327,test,CCC(=O)c1ccc(O)cc1,MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFARTTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGKRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG,seq_71dfe7119ee469ec,nadph +fold1_MD_idx001335,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MLDDRARMEAAKKEKVEQILAEFQLQEEDLKKVMRRMQKEMDRGLRLETHEEASVKMLPTYVRSTPEGSEVGDFLSLDLGGTNFRVMLVKVGEGEEGQWSVKTKHQMYSIPEDAMTGTAEMLFDYISECISDFLDKHQMKHKKLPLGFTFSFPVRHEDIDKGILLNWTKGFKASGAEGNNVVGLLRDAIKRRGDFEMDVVAMVNDTVATMISCCYEDHQCEVGMIVGTGCNACYMEEMQNVELVEGDEGRMCVNTEWGAFGDSGELDEFLLEYDRLVDESSANPGQQLYEKLIGGKYMGELVRLVLLRLVDENLLFHGEASEQLRTRGAFETRFVSQVESDTGDRKQIYNILSTLGLRPSTTDCDIVRRACESVSTRAAHMCSAGLAGVINRMRESRSEDVMRITVGVDGSVYKLHPSFKERFHASVRRLTPSCEITFIESEEGSGRGAALVSAVACKKACMLGQ,seq_13591f8071260223,nadph +fold1_WT_idx001335,test,O=Cc1ccc[nH]1,MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFARTTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGKRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG,seq_71dfe7119ee469ec,nadph +fold1_MD_idx001336,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSALPQLYIQCNPLLDVSAPVDDAFLEKYKVQKTSACLMEEIHKGIFEELEQHPNVTYVPGGSGLNTARVAQWIAQAPKSSLFNYVGCASDDKYGKILKEAAEKNGVNMHLEYTTKAPTGSCAVCISGKDASLVANLSAANLLSADHMHSSDVVETLKGCQLYYLTGFTLTIDVNYVLQVAEAARASGGQFMMNLSAPFVLQYFTESFNKAAPYLDVIFGNEVEAKALADAMKWNPASTHNLAKKAAMELPYSGTRDRIVDFTQGSQPTVYATRSGKTGSVTVQPIAHDIIVDLNGAGDAFVGGFLAAYAMSCSIQRCCEVGNYAAGVIIQHNGCTYPEKPSISP,seq_612f662d77ff38b7,nadph +fold1_MD_idx001339,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSALPQLYIQCNPLLDVSAPVDDAFLEKYKVQKTSACLMEEIHKGIFEELEQHPNVTYVPGGSGLNTAKVAQWIAQAPKSSLFNYVGCASDDKYGKILKEAAEKNGVNMHLEYTTKAPTGSCAVCISGKDASLVANLSAANLLSADHMHSSDVVETLKGCQLYYLTGFTLTIDVNYVLQVAEAARASGGQFMMNLSAPFVLQYFTESFNKAAPYLDVIFGNEVEAKALADAMKWNPASTHNLAKKAAMELPYSGTRDRIVDFTQGSQPTVYATRSGKTGSVTVQPIAHDIIVDLNGAGDAFVGGFLAAYAMSCSIQRCCEVGNYAAGVIIQHNGCTYPEKPSISP,seq_3cfebc162636a9e6,nadph +fold1_MD_idx001343,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MASYPCHQHASAFDQAARSRGHSNRRTALRPRRQQEATEVRLEQKMPTLLRVYIDGPLGMGKTTTTQLLVALGSRDDIVYVPEPMTYWQVLGASETIANIYTTQHRLDQGEISAGDAAVVMTSAQITFGMPYAVTDAVLAPHIGGEAGSSHAPPPALTLIFDRHPIAALLCFPAARYLMGSMTPQAVLAFVALIPPTLPGTNIVLGALPEDRHIDRLAKRQRPGERLDLAMLAAIRRVYGLLANTVRYLQGGGSWREDWGQLSGTAVPPQGAEPQSNAGPRPHIGDTLFTLFRAPELLAPNGDLYNVFAWALDVLAKRLRPMHVFILDYDQSPAGCRDALLQLTSGMVQTHVTTPGSIPTICDLARTFAREMGEAN,seq_b6fcae275f327e35,nadph +fold1_MD_idx001350,test,Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O,MSGKLTVITGPMYSGKTTELLSFVEIYKLGKKKVAVFKPKIDSRYHSTMIVSASGNGVEAHVIERPEEMRKYIEEDTRGVFIDEVQFFNPSLFEVVKDLLDRGIDVFCAGLDLTHKQNPFETTALLLSLADTVIKKKAVCHRCGEYNATLTLKVAGGEEEIDVGGQEKYIAVCRDCYNTLKKRV,seq_5b11e33132885aa9,nadph +fold1_WT_idx001357,test,CCOc1ccc2nc3ccc(=O)cc-3oc2c1,MALSQSVPFSATELLLASAIFCLVFWVLKGLRPRVPKGLKSPPEPWGWPLLGHVLTLGKNPHLALSRMSQRYGDVLQIRIGSTPVLVLSRLDTIRQALVRQGDDFKGRPDLYTSTLITDGQSLTFSTDSGPVWAARRRLAQNALNTFSIASDPASSSSCYLEEHVSKEAKALISRLQELMAGPGHFDPYNQVVVSVANVIGAMCFGQHFPESSDEMLSLVKNTHEFVETASSGNPLDFFPILRYLPNPALQRFKAFNQRFLWFLQKTVQEHYQDFDKNSVRDITGALFKHSKKGPRASGNLIPQEKIVNLVNDIFGAGFDTVTTAISWSLMYLVTKPEIQRKIQKELDTVIGRERRPRLSDRPQLPYLEAFILETFRHSSFLPFTIPHSTTRDTTLNGFYIPKKCCVFVNQWQVNHDPELWEDPSEFRPERFLTADGTAINKPLSEKMMLFGMGKRRCIGEVLAKWEIFLFLAILLQQLEFSVPPGVKVDLTPIYGLTMKHARCEHVQARLRFSIN,seq_4bfbd8c396c68f91,nadph +fold1_MD_idx001363,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MVKVYAPASSANMSVGFDVLGAAVTPVDGALLGDVVTVEAAETFSLNNLGRFADKLPSEPRENIVYQCWERFCQELGKQIPVAMTLEKNMPIGSGLGSSACSVVAALMAMNEHCGKPLNDTRLLALMGELEGRISGSILYDNVAPCFLGGMQLMIEENDIISQQVPGFDEWLWVLAYPGIKVSTAEARAILPAQYRRQDCIAHGRHLAGFIHACYSRQPELAAKLMKDVIAEPYRERLLPGFRQARQAVAEIGAVASGISGSGPTLFALCDKPETAQRVADWLGKNYLQNQEGFVHICRLDTAGARVLEN,seq_ffb6a6269e9fc1a6,d-xylose +fold1_WT_idx001376,test,Cc1c2ccccc2c(C)c2c1ccc1ccccc12,MATSLSADSPQQLSSLSTQQTTLLLLFSVLAAVHLGQWLLRQWQRKPWSSPPGPFPWPLIGNAAAVGQASHLYFARLARRYGDVFQIRLGSCPVVVLNGESAIHQALVQQGSIFADRPPFASFRVVSGGRSLAFGHYSEHWKTQRRSAYSTMRAFSTRHPRSRGLLEGHALAEARELVAVLVRRCAGGAFLDPTQPVIVAVANVMSAVCFGCRYNHDDAEFLELLSHNEEFGRTVGAGSLVDVLPWLQLFPNPVRTTFRKFEQLNRNFSNFVLDKFLRHRESLVPGAAPRDMTDAFILSAEKKASGAPGDDSSGLDLEDVPATITDIFGASQDTLSTALLWLLILFTRYPDVQARVQAELDQVVGRDRLPCMSDQPNLPYVMAFLYESMRFSSFLPVTIPHATTANTFVLGYYIPKNTVVFVNQWSVNHDPAKWPNPEDFDPARFLDKDGFINKALASSVMIFSVGKRRCIGEELSKMLLFLFISILAHQCNFKANQNESSNMSFSYGLTIKPKSFRIHVSLRESMELLDNAVKKLQTEEGCK,seq_8d3764e50653eae5,nadph +fold1_MD_idx001377,test,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O,MAALRQPQVAELLAEARRAFREEFGAEPELAVSAPGRVNLIGEHTDYNQGLVLPMALELMTVLVGSPRKDGLVSLLTTSEGADEPQRLQFPLPTAQRSLEPGTPRWANYVKGVIQYYPAAPLPGFSAVVVSSVPLGGGLSSSASLEVATYTFLQQLCPDSGTIAARAQVCQQAEHSFAGMPCGIMDQFISLMGQKGHALLIDCRSLETSLVPLSDPKLAVLITNSNVRHSLASSEYPVRRRQCEEVARALGKESLREVQLEELEAARDLVSKEGFRRARHVVGEIRRTAQAAAALRRGDYRAFGRLMVESHRSLRDDYEVSCPELDQLVEAALAVPGVYGSRMTGGGFSGCTVTLLEASAAPHAMRHIQEHYGGTATFYLSQAADGAKVLCL,seq_7d1eddc2fe62f043,nadph +fold1_WT_idx001378,test,CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,MDSLVVLVLCLSCLLLLSLWRQSSGRGKLPPGPTPLPVIGNILQIGIKDISKSLTNLSKVYGPVFTLYFGLKPIVVLHGYEAVKEALIDLGEEFSGRGIFPLAERANRGFGIVFSNGKKWKEIRRFSLMTLRNFGMGKRSIEDRVQEEARCLVEELRKTKASPCDPTFILGCAPCNVICSIIFHKRFDYKDQQFLNLMEKLNENIKILSSPWIQICNNFSPIIDYFPGTHNKLLKNVAFMKSYILEKVKEHQESMDMNNPQDFIDCFLMKMEKEKHNQPSEFTIESLENTAVDLFGAGTETTSTTLRYALLLLLKHPEVTAKVQEEIERVIGRNRSPCMQDRSHMPYTDAVVHEVQRYIDLLPTSLPHAVTCDIKFRNYLIPKGTTILISLTSVLHDNKEFPNPEMFDPHHFLDEGGNFKKSKYFMPFSAGKRICVGEALAGMELFLFLTSILQNFNLKSLVDPKNLDTTPVVNGFASVPPFYQLCFIPV,seq_40575e63939ceb3a,nadph +fold1_WT_idx001391,test,CC1=CC[C@@]23C[C@@H]1C(C)(C)[C@@H]2CC[C@H]3C,MQFFSLVSIFLFLSFLFLLRKWKNSNSQSKKLPPGPWKLPLLGSMLHMVGGLPHHVLRDLAKKYGPLMHLQLGEVSAVVVTSPDMAKEVLKTHDIAFASRPKLLAPEIVCYNRSDIAFCPYGDYWRQMRKICVLEVLSAKNVRSFSSIRRDEVLRLVNFVRSSTSEPVNFTERLFLFTSSMTCRSAFGKVFKEQETFIQLIKEVIGLAGGFDVADIFPSLKFLHVLTGMEGKIMKAHHKVDAIVEDVINEHKKNLAMGKTNGALGGEDLIDVLLRLMNDGGLQFPITNDNIKAIIFDMFAAGTETSSSTLVWAMVQMMRNPTILAKAQAEVREAFKGKETFDENDVEELKYLKLVIKETLRLHPPVPLLVPRECREETEINGYTIPVKTKVMVNVWALGRDPKYWDDADNFKPERFEQCSVDFIGNNFEYLPFGGGRRICPGISFGLANVYLPLAQLLYHFDWKLPTGMEPKDLDLTELVGVTAARKSDLMLVATPYQPSRE,seq_ba5dec3354d73a7c,hydroxyacetone +fold1_WT_idx001398,test,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C,MWELVALLLLTLAYLFWPKRRCPGAKYPKSLLSLPLVGSLPFLPRHGHMHNNFFKLQKKYGPIYSVRMGTKTTVIVGHHQLAKEVLIKKGKDFSGRPQMATLDIASNNRKGIAFADSGAHWQLHRRLAMATFALFKDGDQKLEKIICQEISTLCDMLATHNGQSIDISFPVFVAVTNVISLICFNTSYKNGDPELNVIQNYNEGIIDNLSKDSLVDLVPWLKIFPNKTLEKLKSHVKIRNDLLNKILENYKEKFRSDSITNMLDTLMQAKMNSDNGNAGPDQDSELLSDNHILTTIGDIFGAGVETTTSVVKWTLAFLLHNPQVKKKLYEEIDQNVGFSRTPTISDRNRLLLLEATIREVLRLRPVAPMLIPHKANVDSSIGEFAVDKGTEVIINLWALHHNEKEWHQPDQFMPERFLNPAGTQLISPSVSYLPFGAGPRSCIGEILARQELFLIMAWLLQRFDLEVPDDGQLPSLEGIPKVVFLIDSFKVKIKVRQAWREAQAEGST,seq_8f81f82191ff79c4,phenylglyoxal +fold1_WT_idx001401,test,C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12,MWKLWRAEEGAAALGGALFLLLFALGVRQLLKQRRPMGFPPGPPGLPFIGNIYSLAASSELPHVYMRKQSQVYGEIFSLDLGGISTVVLNGYDVVKECLVHQSEIFADRPCLPLFMKMTKMGGLLNSRYGRGWVDHRRLAVNSFRYFGYGQKSFESKILEETKFFNDAIETYKGRPFDFKQLITNAVSNITNLIIFGERFTYEDTDFQHMIELFSENVELAASASVFLYNAFPWIGILPFGKHQQLFRNAAVVYDFLSRLIEKASVNRKPQLPQHFVDAYLDEMDQGKNDPSSTFSKENLIFSVGELIIAGTETTTNVLRWAILFMALYPNIQGQVQKEIDLIMGPNGKPSWDDKCKMPYTEAVLHEVLRFCNIVPLGIFHATSEDAVVRGYSIPKGTTVITNLYSVHFDEKYWRDPEVFHPERFLDSSGYFAKKEALVPFSLGRRHCLGEHLARMEMFLFFTALLQRFHLHFPHELVPDLKPRLGMTLQPQPYLICAERR,seq_23eefe4961684291,phenylglyoxal +fold1_WT_idx001407,test,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O,MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSIIFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQMEYLDMVVNETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFSKKNKDNIDPYIYTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLGGLLQPEKPVVLKVESRDGTVSGA,seq_196728683f61132c,glyceraldehyde +fold1_WT_idx001409,test,Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1,MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSIIFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQMEYLDMVVNETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFSKKNKDNIDPYIYTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLGGLLQPEKPVVLKVESRDGTVSGA,seq_196728683f61132c,d-xylose +fold1_MD_idx001413,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKVLVINAGTSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,seq_6c3eeb0d3be514dd,4-hydroxy-2-nonenal +fold1_MD_idx001415,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKVLVINAGSTSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,seq_5f2a2acd9606db94,4-bromophenylglyoxal +fold1_WT_idx001418,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MWKLWRAEEGAAALGGALFLLLFALGVRQLLKQRRPMGFPPGPPGLPFIGNIYSLAASSELPHVYMRKQSQVYGEIFSLDLGGISTVVLNGYDVVKECLVHQSEIFADRPCLPLFMKMTKMGGLLNSRYGRGWVDHRRLAVNSFRYFGYGQKSFESKILEETKFFNDAIETYKGRPFDFKQLITNAVSNITNLIIFGERFTYEDTDFQHMIELFSENVELAASASVFLYNAFPWIGILPFGKHQQLFRNAAVVYDFLSRLIEKASVNRKPQLPQHFVDAYLDEMDQGKNDPSSTFSKENLIFSVGELIIAGTETTTNVLRWAILFMALYPNIQGQVQKEIDLIMGPNGKPSWDDKCKMPYTEAVLHEVLRFCNIVPLGIFHATSEDAVVRGYSIPKGTTVITNLYSVHFDEKYWRDPEVFHPERFLDSSGYFAKKEALVPFSLGRRHCLGEHLARMEMFLFFTALLQRFHLHFPHELVPDLKPRLGMTLQPQPYLICAERR,seq_23eefe4961684291,1-naphthaldehyde +fold1_WT_idx001423,test,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MAAVVLENGVLSRKLSDFGQETSYIEDNSNQNGAISLIFSLKEEVGALAKVLRLFEENDINLTHIESRPSRLNKDEYEFFTYLDKRTKPVLGSIIKSLRNDIGATVHELSRDKEKNTVPWFPRTIQELDRFANQILSYGAELDADHPGFKDPVYRARRKQFADIAYNYRHGQPIPRVEYTEEEKQTWGTVFRTLKALYKTHACYEHNHIFPLLEKYCGFREDNIPQLEDVSQFLQTCTGFRLRPVAGLLSSRDFLGGLAFRVFHCTQYIRHGSKPMYTPEPDICHELLGHVPLFSDRSFAQFSQEIGLASLGAPDEYIEKLATIYWFTVEFGLCKEGDSIKAYGAGLLSSFGELQYCLSDKPKLLPLELEKTACQEYSVTEFQPLYYVAESFSDAKEKVRTFAATIPRPFSVRYDPYTQRVEVLDNTQQLKILADSINSEVGILCNALQKIKS,seq_4ca00a09673024c1,p-nitrobenzaldehyde +fold1_MD_idx001426,test,CC(=O)[O-],MKVLVINAGSASLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,seq_1f984425d87ab022,d-glucose +fold1_WT_idx001427,test,N[C@@H](Cc1ccccc1)C(=O)O,MPTPSAPSPQPKGFRRAVSEQDAKQAEAVTSPRFIGRRQSLIEDARKEREAAAAAAAAAVASSEPGNPLEAVVFEERDGNAVLNLLFSLRGTKPSSLSRAVKVFETFEAKIHHLETRPAQRPLAGSPHLEYFVRFEVPSGDLAALLSSVRRVSDDVRSAREDKVPWFPRKVSELDKCHHLVTKFDPDLDLDHPGFSDQVYRQRRKLIAEIAFQYKHGEPIPHVEYTAEEIATWKEVYVTLKGLYATHACREHLEGFQLLERYCGYREDSIPQLEDVSRFLKERTGFQLRPVAGLLSARDFLASLAFRVFQCTQYIRHASSPMHSPEPDCCHELLGHVPMLADRTFAQFSQDIGLASLGASDEEIEKLSTVYWFTVEFGLCKQNGELKAYGAGLLSSYGELLHSLSEEPEVRAFDPDTAAVQPYQDQTYQPVYFVSESFNDAKDKLRNYASRIQRPFSVKFDPYTLAIDVLDSPHTIQRSLEGVQDELHTLAHALSAIS,seq_d6d9df851a78c4a6,d-glucose +fold1_MD_idx001428,test,CC(=O)[O-],MKVLVINAGSSSLRYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,seq_167bc015ec4d8f39,d-glucose +fold1_MD_idx001433,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPAHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,seq_dd23d0a3443b0c05,glyceraldehyde +fold1_MD_idx001438,test,CC(=O)OP(=O)(O)O,MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVAHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,seq_527b198a961bcb44,9-cis-retinal +fold1_WT_idx001438,test,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,MSLIATVGPTGGVKNRLNIVDFVKNEKFFTLYVRSLELLQAKEQHDYSSFFQLAGIHGLPFTEWAKERPSMNLYKAGYCTHGQVLFPTWHRTYLSVLEQILQGAAIEVAKKFTSNQTDWVQAAQDLRQPYWDWGFELMPPDEVIKNEEVNITNYDGKKISVKNPILRYHFHPIDPSFKPYGDFATWRTTVRNPDRNRREDIPGLIKKMRLEEGQIREKTYNMLKFNDAWERFSNHGISDDQHANSLESVHDDIHVMVGYGKIEGHMDHPFFAAFDPIFWLHHTNVDRLLSLWKAINPDVWVTSGRNRDGTMGIAPNAQINSETPLEPFYQSGDKVWTSASLADTARLGYSYPDFDKLVGGTKELIRDAIDDLIDERYGSKPSSGARNTAFDLLADFKGITKEHKEDLKMYDWTIHVAFKKFELKESFSLLFYFASDGGDYDQENCFVGSINAFRGTAPETCANCQDNENLIQEGFIHLNHYLARDLESFEPQDVHKFLKEKGLSYKLYSRGDKPLTSLSVKIEGRPLHLPPGEHRPKYDHTQARVVFDDVAVHVIN,seq_58aa359f3783d276,9-cis-retinal +fold1_MD_idx001445,test,CCC(=O)[O-],MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTALEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,seq_11dad720cbc32e9a,dimethylglyoxal +fold1_WT_idx001455,test,COc1ccccc1O,MSRQSISLRFPLLLLLLSPSPVFSADPGAPAPVNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPEIWTWLRTTLRPSPSFIHFLLTHGRWLWDFVNATFIRDTLMRLVLTVRSNLIPSPPTYNIAHDYISWESFSNVSYYTRILPSVPRDCPTPMDTKGKKQLPDAEFLSRRFLLRRKFIPDPQSTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDNLERQYQLRLFKDGKLKYQMLNGEVYPPSVEEAPVLMHYPRGIPPQSQMAVGQEVFGLLPGLMLYATIWLREHNRVCDLLKAEHPTWGDEQLFQTARLILIGETIKIVIEEYVQQLSGYFLQLKFDPELLFGAQFQYRNRIAMEFNQLYHWHPLMPDSFRVGPQDYSYEQFLFNTSMLVDYGVEALVDAFSRQPAGRIGGGRNIDHHILHVAVDVIKESRVLRLQPFNEYRKRFGMKPYTSFQELTGEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEMGAPFSLKGLLGNPICSPEYWKASTFGGEVGFNLVKTATLKKLVCLNTKTCPYVSFHVPDPRQEDRPGVERPPTEL,seq_4b37b103e77d7311,5alpha-androstane-3alpha-ol-17-one +fold1_WT_idx001456,test,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-],MLARALLLCAVLALSHTANPCCSHPCQNRGVCMSVGFDQYKCDCTRTGFYGENCSTPEFLTRIKLFLKPTPNTVHYILTHFKGFWNVVNNIPFLRNAIMSYVLTSRSHLIDSPPTYNADYGYKSWEAFSNLSYYTRALPPVPDDCPTPLGVKGKKQLPDSNEIVEKLLLRRKFIPDPQGSNMMFAFFAQHFTHQFFKTDHKRGPAFTNGLGHGVDLNHIYGETLARQRKLRLFKDGKMKYQIIDGEMYPPTVKDTQAEMIYPPQVPEHLRFAVGQEVFGLVPGLMMYATIWLREHNRVCDVLKQEHPEWGDEQLFQTSRLILIGETIKIVIEDYVQHLSGYHFKLKFDPELLFNKQFQYQNRIAAEFNTLYHWHPLLPDTFQIHDQKYNYQQFIYNNSILLEHGITQFVESFTRQIAGRVAGGRNVPPAVQKVSQASIDQSRQMKYQSFNEYRKRFMLKPYESFEELTGEKEMSAELEALYGDIDAVELYPALLVEKPRPDAIFGETMVEVGAPFSLKGLMGNVICSPAYWKPSTFGGEVGFQIINTASIQSLICNNVKGCPFTSFSVPDPELIKTVTINASSSRSGLDDINPTVLLKERSTEL,seq_5861ed3ca30854e8,5alpha-androstane-3alpha-ol-17-one +fold1_WT_idx001457,test,C[N+](C)(C)[C@@H](Cc1cnc[nH]1)C(=O)[O-],MPSAESMTPSSALGQLKATGQHVLSKLQQQTSNADIIDIRRVAVEINLKTEITSMFRPKDGPRQLPTLLLYNERGLQLFERITYLEEYYLTNDEIKILTKHATEMASFIPSGAMIIELGSGNLRKVNLLLEALDNAGKAIDYYALDLSREELERTLAQVPSYKHVKCHGLLGTYDDGRDWLKAPENINKQKCILHLGSSIGNFNRSDAATFLKGFTDVLGPNDKMLIGVDACNDPARVYHAYNDKVGITHEFILNGLRNANEIIGETAFIEGDWRVIGEYVYDEEGGRHQAFYAPTRDTMVMGELIRSHDRIQIEQSLKYSKEESERLWSTAGLEQVSEWTYGNEYGLHLLAKSRMSFSLIPSVYARSALPTLDDWEALWATWDVVTRQMLPQEELLEKPIKLRNACIFYLGHIPTFLDIQLTKTTKQAPSEPAHFCKIFERGIDPDVDNPELCHAHSEIPDEWPPVEEILTYQETVRSRLRGLYAHGIANIPRNVGRAIWVGFEHELMHIETLLYMMLQSDKTLIPTHIPRPDFDKLARKAESERVPNQWFKIPAQEITIGLDDPEDGSDINKHYGWDNEKPPRRVQVAAFQAQGRPITNEEYAQYLLEKNIDKLPASWARLDNENISNGTTNSVSGHHSNRTSKQQLPSSFLEKTAVRTVYGLVPLKHALDWPVFASYDELAGCAAYMGGRIPTFEETRSIYAYADALKKKKEAERQLGRTVPAVNAHLTNNGVEITPPSSPSSETPAESSSPSDSNTTLITTEDLFSDLDGANVGFHNWHPMPITSKGNTLVGQGELGGVWEWTSSVLRKWEGFEPMELYPGYTADFFDEKHNIVLGGSWATHPRIAGRKSFVNWYQRNYPYAWVGARVVRDL,seq_ccc24770f99d8fc2,5alpha-androstane-3alpha-ol-17-one +fold1_WT_idx001462,test,[Cu+2],MNLEKFVDELPIPEVAEPVKKNPRQTYYEIAMEEVFLKVHRGLPPTKLWTYNGSLPGPTIKANRNEKVKVKWMNKLPLKHFLPVDHTIHAGHHDEPEVKTVVHLHGGVTPASSDGYPEAWFSRDFEATGPFFEREVYEYPNHQQACTLWYHDHAMALTRLNVYAGLAGFYLISDAFEKSLELPKDEYDIPLMIMDRTFQEDGALFYPSRPNNTPEESDLPDPSIVPFFCGETILVNGKVWPYLEVEPRKYRFRILNASNTRTYELHLDNDATILQIGSDGGFLPRPVQHQSFSIAPAERFDVIIDFSAYENKTIVLKNTAGCGQEVNPETDANIMQFKVTRPLKGRAAKTLRPIFKPLPPLRPSRADNERTLTLTGTQDKYGRPILLLDNRFWNDPVTENPRLGSVEVWNIVNPTRGTHPIHLHLVQFRVIDRRPFDTDIYQSTGEIVYTGPNEAPPLHEQGYKDTIQAHAGEVIRIIARFVPYSGRYVWHCHILEHEDYDMMRPMDII,seq_bdb1af3a719b7435,nad+ +fold1_WT_idx001467,test,[Cd+2],MTTAVTAAVSFPSTKTTSLSARSSSVISPDKISYKKVPLYYRNVSATGKMGPIRAQIASDVEAPPPAPAKVEKHSKKMEEGITVNKFKPKTPYVGRCLLNTKITGDDAPGETWHMVFSHEGEIPYREGQSVGVIPDGEDKNGKPHKLRLYSIASSALGDFGDAKSVSLCVKRLIYTNDAGETIKGVCSNFLCDLKPGAEVKLTGPVGKEMLMPKDPNATIIMLGTGTGIAPFRSFLWKMFFEKHDDYKFNGLAWLFLGVPTSSSLLYKEEFEKMKEKAPDNFRLDFAVSREQTNEKGEKMYIQTRMAQYAVELWEMLKKDNTYFYMCGLKGMEKGIDDIMVSLAAAEGIDWIEYKRQLKKAEQWNVEVY,seq_2cbfe12dd029749e,nadph +fold1_WT_idx001471,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MSTSTFATSCTLLGNVRTTQASQTAVKSPSSLSFFSQVTKVPSLKTSKKLDVSAMAVYKVKLVGPEGEEHEFDAPDDAYILDAAETAGVELPYSCRAGACSTCAGKIESGSVDQSDGSFLDDGQQEEGYVLTCVSYPKSDCVIHTHKEGDLY,seq_5bf42022c7989a17,"5alpha-androstane-3,17-dione" +fold1_WT_idx001472,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,VAVGASKVLCMSVQQASRSKVSVAPLHLESAKEPPLNTYKPKEPFTATIVSVESLVGPKAPGETCHIVIDHGGNVPYWEGQSYGVIPPGENPKKPGAPQNVRLYSIASTRYGDNFDGRTGSLCVRRAVYYDPETGKEDPSKNGVCSNFLCNSKPGDKIQLTGPSGKIMLLPEEDPNATHIMIATGTGVAPFRGYLRRMFMEDVPNYRFGGLAWLFLGVANSDSLLYDEEFTSYLKQYPDNFRYDKALSREQKNRSGGKMYVQDKIEEYSDEIFKLLDGGAHIYFCGLKGMMPGIQDTLKKVAERRGESWDQKLAQLKKNKQWHVEVY,seq_4c00cbc83c5b310a,"5beta-androstane-3,17-dione" +fold1_WT_idx001474,test,O=[N+]([O-])c1ccc(-[n+]2nc(-c3ccccc3)nn2-c2ccc(I)cc2)cc1.[Cl-],VAVGASKVLCMSVQQASRSKVSVAPLHLESAKEPPLNTYKPKEPFTATIVSVESLVGPKAPGETCHIVIDHGGNVPYWEGQSYGVIPPGENPKKPGAPQNVRLYSIASTRYGDNFDGRTGSLCVRRAVYYDPETGKEDPSKNGVCSNFLCNSKPGDKIQLTGPSGKIMLLPEEDPNATHIMIATGTGVAPFRGYLRRMFMEDVPNYRFGGLAWLFLGVANSDSLLYDEEFTSYLKQYPDNFRYDKALSREQKNRSGGKMYVQDKIEEYSDEIFKLLDGGAHIYFCGLKGMMPGIQDTLKKVAERRGESWDQKLAQLKKNKQWHVEVY,seq_4c00cbc83c5b310a,p-nitrobenzaldehyde +fold1_WT_idx001477,test,CC=O,MTKKIKCALIGPGNIGTDLLAKLQRSPVLEPIWMVGIDPESDGLKRAREMGIKTTADGVDGLIPHMQADGVQIVFDATSAYVHADNSRKVNALGALMIDLTPAAIGPFCVPTVNLKEHVGKGEMNVNMVTCGGQATIPMVAAVSRVQPVAYGEIVATVSSKSAGPGTRKNIDEFTRTTAGAVEKVGGAKKGKAIIILNPAEPPLIMRDTVHCLLESEPDQAKITESIHAMIKEVQKYVPGYKLVNGPVFDGLRVSVYLEVEGLGDYLPKYAGNLDIMTAAAARTAEMFAEEILAGQLTLQPVHA,seq_a17b6428cb58ff27,"9,10-phenanthroquinone" +fold1_MD_idx001483,test,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MSLSNKLTLDKLDVKGKRVVMRVDFNVPMKNNQITNNQRIKAAVPSIKFCLDNGAKSVVLMSHLGRPDGVPMPDKYSLEPVAVELKSLLGKDVLFLKDCVGPEVEKACANPAAGSVILLENLRFHVEEEGKGKDASGNKVKAEPAKIEAFRASLSKLGDVYVNDAFGTAHRAHSSMVGVNLPQKAGGFLMKKELNYFAKALESPERPFLAILGGAKVADKIQLINNMLDKVNEMIIGGGMAFTFLKVLNNMEIGTSLFDEEGAKIVKDLMSKAEKNGVKITLPVDFVTADKFDENAKTGQATVASGIPAGWMGLDCGPESSKKYAEAVTRAKQIVWQGPVGVFEWEAFARGTKALMDEVVKATSRGCITIIGGGDTATCCAKWNTEDKVSHVSTGGGASLELLEGKVLPGVDALSNI,seq_e2ce3433c78384a0,nadp+ +fold1_WT_idx001488,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MKRVGLIGWRGMVGSVLMQRMLEERDFDLIEPVFFTTSNVGGQGPEVGKDIAPLKDAYSIDELKTLDVILTCQGGDYTSEVFPKLREAGWQGYWIDAASSLRMEDDAVIVLDPVNRKVIDQALDAGTRNYIGGNCTVSLMLMALGGLFDAGLVEWMSAMTYQAASGAGAQNMRELLKQMGAAHASVADDLANPASAILDIDRKVAETLRSEAFPTEHFGAPLGGSLIPWIDKELPNGQSREEWKAQAETNKILARFKNPIPVDGICVRVGAMRCHSQALTIKLNKDVPLTDIEGLISQHNPWVKLVPNHREVSVRELTPAAVTGTLSVPVGRLRKLNMGSQYLGAFTVGDQLLWGAAEPLRRMLRILLER,seq_c0fe9e260c90f7a4,nadp+ +fold1_WT_idx001492,test,O=P([O-])([O-])[O-],MSQQFNVAIFGATGAVGETMLEVLQEREFPVDELFLLASERSEGKTYRFNGKTVRVQNVEEFDWSQVHIALFSAGGELSAKWAPIAAEAGVVVIDNTSHFRYDYDIPLVVPEVNPEAIAEFRNRNIIANPNCSTIQMLVALKPIYDAVGIERINVTTYQSVSGAGKAGIDELAGQTAKLLNGYPAETNTFSQQIAFNCIPQIDQFMDNGYTKEEMKMVWETQKIFNDPSIMVNPTCVRVPVFYGHAEAVHVETRAPIDAEQVMDMLEQTDGIELFRGADFPTQVRDAGGKDHVLVGRVRNDISHHSGINLWVVADNVRKGAATNAVQIAELLVRDYF,seq_9b7b03a5c0a91ca9,nadp+ +fold1_WT_idx001499,test,O=C[C@H](O)COP(=O)(O)O,MTVRVAINGFGRIGRNVVRALYESGRRAEITVVAINELADAAGMAHLLKYDTSHGRFAWEVRQERDQLFVGDDAIRVLHERSLQSLPWRELGVDVVLDCTGVYGSREHGEAHIAAGAKKVLFSHPGSNDLDATVVYGVNQDQLRAEHRIVSNASCTTNCIIPVIKLLDDAYGIESGTVTTIHSAMHDQQVIDAYHPDLRRTRAASQSIIPVDTKLAAGITRFFPQFNDRFEAIAVRVPTINVTAIDLSVTVKKPVKANEVNLLLQKAAQGAFHGIVDYTELPLVSVDFNHDPHSAIVDGTQTRVSGAHLIKTLVWCDNEWGFANRMLDTTLAMATVAFR,seq_65a0c87b1e045087,nadph +fold1_WT_idx001500,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MTVRVAINGFGRIGRNVVRALYESGRRAEITVVAINELADAAGMAHLLKYDTSHGRFAWEVRQERDQLFVGDDAIRVLHERSLQSLPWRELGVDVVLDCTGVYGSREHGEAHIAAGAKKVLFSHPGSNDLDATVVYGVNQDQLRAEHRIVSNASCTTNCIIPVIKLLDDAYGIESGTVTTIHSAMHDQQVIDAYHPDLRRTRAASQSIIPVDTKLAAGITRFFPQFNDRFEAIAVRVPTINVTAIDLSVTVKKPVKANEVNLLLQKAAQGAFHGIVDYTELPLVSVDFNHDPHSAIVDGTQTRVSGAHLIKTLVWCDNEWGFANRMLDTTLAMATVAFR,seq_65a0c87b1e045087,nadph +fold1_MD_idx001504,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MALVVQKYGGTSVGDLERIHKVAQRIAHYREKGHRLAVVVSAMGHTTDELIALAKRVNPRPPFRELDLLTTTGEQVSVALLSMQLWAMGIPAKGFVQHQIGITTDGRYGDARILEVNPARIREALDQGFVAVIAGFMGTTPEGEITTLGRGGSATTAVAIAAALGAKECEIYTDTEGVYTTDPHLIPEARKLSVIGYDQMLEMAALGARVLHPRAVYYAKRYGVVLHVRSSFSYNPGTLVKEVAMEMDKAVTGVALDLDHAQIGLIGIPDQPGIAAKVFQALAERGIAVDMIIQGVPGHDPSRQQMAFTVKKDFAQEALEALEPVLAEIGGEAILRPDIAKVSIVGVGLASTPEVPAKMFQAVASTGANIEMIATSEVRISVIIPAEYAEAALRAVHQAFELDKA,seq_a61c5fc08e9565dd,nadp+ +fold1_WT_idx001515,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MASHAALAPSRIPASTRLASKASQQYSFLTQCSFKRLDVADFSGLRSSNSVTFTREASFHDVIAAQLTTKPTGAAPVRGETVAKLKVAINGFGRIGRNFLRCWHGRKDSPLDVVVVNDSGGVKSATHLLKYDSILGTFKADVKIIDNETFSIDGKPIKVVSNRDPLKLPWAELGIDIVIEGTGVFVDGPGAGKHIQAGAKKVIITAPAKGSDIPTYVVGVNEKDYGHDVANIISNASCTTNCLAPFVKVLDEELGIVKGTMTTTHSYTGDQRLLDASHRDLRRARAAALNIVPTSTGAAKAVSLVLPQLKGKLNGIALRVPTPNVSVVDLVVNIEKVGVTAEDVNNAFRKAAAGPLKGVLDVCDIPLVSVDFRCSDFSSTIDSSLTMVMGGDMVKVVAWYDNEWGYSQRVVDLADLVANKWPGLEGSVASGDPLEDFCKDNPADEECKLYE,seq_c876b6a1aa47cfd0,nadp+ +fold1_WT_idx001516,test,NCCCC=O,MQHKLLINGELVSGEGEKQPVYNPATGDVLLEIAEASAEQVDAAVRAADAAFAEWGQTTPKVRAECLLKLADVIEENGQVFAELESRNCGKPLHSAFNDEIPAIVDVFRFFAGAARCLNGLAAGEYLEGHTSMIRRDPLGVVASIAPWNYPLMMAAWKLAPALAAGNCVVLKPSEITPLTALKLAELAKDIFPAGVINILFGRGKTVGDPLTGHPKVRMVSLTGSIATGEHIISHTASSIKRTHMELGGKAPVIVFDDADIEAVVEGVRTFGYYNAGQDCTAACRIYAQKGIYDTLVEKLGAAVATLKSGAPDDESTELGPLSSLAHLERVGKAVEEAKATGHIKVITGGEKRKGNGYYYAPTLLAGALQDDAIVQKEVFGPVVSVTPFDNEEQVVNWANDSQYGLASSVWTKDVGRAHRVSARLQYGCTWVNTHFMLVSEMPHGGQKLSGYGKDMSLYGLEDYTVVRHVMVKH,seq_bc3cd622be610654,nadp+ +fold1_WT_idx001520,test,CC(C)C(=O)C(=O)O,MAVVAAAAGWLLRLRAAGAEGHWRRLPGAGLARGFLHPAATVEDAAQRRQVAHFTFQPDPEPREYGQTQKMNLFQSVTSALDNSLAKDPTAVIFGEDVAFGGVFRCTVGLRDKYGKDRVFNTPLCEQGIVGFGIGIAVTGATAIAEIQFADYIFPAFDQIVNEAAKYRYRSGDLFNCGSLTIRSPWGCVGHGALYHSQSPEAFFAHCPGIKVVIPRSPFQAKGLLLSCIEDKNPCIFFEPKILYRAAAEEVPIEPYNIPLSQAEVIQEGSDVTLVAWGTQVHVIREVASMAKEKLGVSCEVIDLRTIIPWDVDTICKSVIKTGRLLISHEAPLTGGFASEISSTVQEECFLNLEAPISRVCGYDTPFPHIFEPFYIPDKWKCYDALRKMINY,seq_d8a8020dc17dfcce,2-dehydro-d-gluconate +fold1_MD_idx001526,test,CN(CC(=O)O)C(=N)NP(=O)(O)O,MVDQATLDKLEAGFKKLQEASDCKSLLKKHLTKDVFDSIKNKKTGMGATLLDVIQSGVENLPGHPDSGVGIYAPDAESYRTFGPLFDPIIDDYHGGFKLTDKHPPKEWGDINTLVDLDPGGQFIISTRVRCGRSLQGYPFNPCLTAEQYKEMEEKVSSTLSSMEDELKGTYYPLTGMSKATQQQLIDDHFLFKEGDRFLQTANACRYWPTGRGIFHNDAKTFLVWVNEEDHLRIISMQKGGDLKTVYKRLVTAVDNIESKLPFSHDDRFGFLTFCPTNLGTTMRASVHIQLPKLAKDRKVLEDIASKFNLQVRGTRGEHTESEGGVYDISNKRRLGLTEYQAVREMQDGILEMIKMEKAAA,seq_d2122273b759ea31,nad+ +fold1_MD_idx001533,test,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MTAIAPVITIDGPSGAGKGTLCKAMAEALQWHLLDSGAIYRVLALAALHHHVDVASEDALVPLASHLDVRFVSTNGNLEVILEGEDVSGEIRTQEVANAASQVAAFPRVMEALLRRQRAFRELPGLIADGRDMGTVVFPDAPVKIFLDASSEERAHRRMLQLQEKGFSVNFERLLAEIKERDDRDRNRAVAPLVPAADALVLDSTTLSIEQVIEKALQYARQKLALA,seq_0cc3e7f42ddab52f,udpglucose +fold1_MD_idx001537,test,N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(O)n1,MTAIAPVITIDGPSGAGKGTLCKAMAEALQWHLLDSGAIYRVLALAALHHHVDVASEDALVPLASHLDVRFVSTNGNLEVILEGEDVSGEIRTQEVANAASQVAAFPRVREALLRRQRAFRELPGLIADGRSMGTVVFPDAPVKIFLDASSEERAHRRMLQLQEKGFSVNFERLLAEIKERDDRDRNRAVAPLVPAADALVLDSTTLSIEQVIEKALQYARQKLALA,seq_3a4a70d91c9692cb,nad+ +fold1_WT_idx001538,test,O=CCc1ccccc1,MLRAAARFGPRLGRRLLSAAATQAVPAPNQQPEVFCNQIFINNEWHDAVSRKTFPTVNPSTGEVICQVAEGDKEDVDKAVKAARAAFQLGSPWRRMDASHRGRLLNRLADLIERDRTYLAALETLDNGKPYVISYLVDLDMVLKCLRYYAGWADKYHGKTIPIDGDFFSYTRHEPVGVCGQIIPWNFPLLMQAWKLGPALATGNVVVMKVAEQTPLTALYVANLIKEAGFPPGVVNIVPGFGPTAGAAIASHEDVDKVAFTGSTEIGRVIQVAAGSSNLKRVTLELGGKSPNIIMSDADMDWAVEQAHFALFFNQGQCCCAGSRTFVQEDIYDEFVERSVARAKSRVVGNPFDSKTEQGPQVDETQFKKILGYINTGKQEGAKLLCGGGIAADRGYFIQPTVFGDVQDGMTIAKEEIFGPVMQILKFKTIEEVVGRANNSTYGLAAAVFTKDLDKANYLSQALQAGTVWVNCYDVFGAQSPFGGYKMSGSGRELGEYGLQAYTEVKTVTVKVPQKNS,seq_5efb339055093f87,tropinone +fold1_WT_idx001540,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MLRAAARFGPRLGRRLLSAAATQAVPAPNQQPEVFCNQIFINNEWHDAVSRKTFPTVNPSTGEVICQVAEGDKEDVDKAVKAARAAFQLGSPWRRMDASHRGRLLNRLADLIERDRTYLAALETLDNGKPYVISYLVDLDMVLKCLRYYAGWADKYHGKTIPIDGDFFSYTRHEPVGVCGQIIPWNFPLLMQAWKLGPALATGNVVVMKVAEQTPLTALYVANLIKEAGFPPGVVNIVPGFGPTAGAAIASHEDVDKVAFTGSTEIGRVIQVAAGSSNLKRVTLELGGKSPNIIMSDADMDWAVEQAHFALFFNQGQCCCAGSRTFVQEDIYDEFVERSVARAKSRVVGNPFDSKTEQGPQVDETQFKKILGYINTGKQEGAKLLCGGGIAADRGYFIQPTVFGDVQDGMTIAKEEIFGPVMQILKFKTIEEVVGRANNSTYGLAAAVFTKDLDKANYLSQALQAGTVWVNCYDVFGAQSPFGGYKMSGSGRELGEYGLQAYTEVKTVTVKVPQKNS,seq_5efb339055093f87,nad+ +fold1_WT_idx001545,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSSSGTPDLPVLLTDLKIQYTKIFINNEWHDSVSGKKFPVFNPATEEELCQVEEGDKEDVDKAVKAARQAFQIGSPWRTMDASERGRLLYKLADLIERDRLLLATMESMNGGKLYSNAYLNDLAGCIKTLRYCAGWADKIQGRTIPIDGNFFTYTRHEPIGVCGQIIPWNFPLVMLIWKIGPALSCGNTVVVKPAEQTPLTALHVASLIKEAGFPPGVVNIVPGYGPTAGAAISSHMDIDKVAFTGSTEVGKLIKEAAGKSNLKRVTLELGGKSPCIVLADADLDNAVEFAHHGVFYHQGQCCIAASRIFVEESIYDEFVRRSVERAKKYILGNPLTPGVTQGPQIDKEQYDKILDLIESGKKEGAKLECGGGPWGNKGYFVQPTVFSNVTDEMRIAKEEIFGPVQQIMKFKSLDDVIKRANNTFYGLSAGVFTKDIDKAITISSALQAGTVWVNCYGVVSAQCPFGGFKMSGNGRELGEYGFHEYTEVKTVTVKISQKNS,seq_e7d06c2ec444ae0f,nadh +fold1_WT_idx001549,test,CCC=O,MSSPAQPAVPAPLANLKIQHTKIFINNEWHDSVSGKKFPVLNPATEEVICHVEEGDKADVDKAVKAARQAFQIGSPWRTMDASERGRLLNKLADLMERDRLLLATIEAINGGKVFANAYLSDLGGSIKALKYCAGWADKIHGQTIPSDGDIFTFTRREPIGVCGQIIPWNFPLLMFIWKIGPALSCGNTVVVKPAEQTPLTALHMASLIKEAGFPPGVVNIVPGYGPTAGAAISSHMDVDKVAFTGSTQVGKLIKEAAGKSNLKRVTLELGGKSPCIVFADADLDIAVEFAHHGVFYHQGQCCVAASRIFVEESVYDEFVRKSVERAKKYVLGNPLTQGINQGPQIDKEQHDKILDLIESGKKEGAKLECGGGRWGNKGFFVQPTVFSNVTDEMRIAKEEIFGPVQQIMKFKSIDDVIKRANNTTYGLAAGVFTKDLDRAITVSSALQAGVVWVNCYMILSAQCPFGGFKMSGNGRELGEHGLYEYTELKTVAMKISQKNS,seq_e12114bda7d536a2,"5alpha-androstane-3alpha,17beta-diol" +fold1_WT_idx001556,test,CCCCCC=O,MSVITEQNTYLNFINGEWVKSQSGDMVKVENPADVNDIVGYVQNSTAEDVERAVTAANEAKTAWRKLTGAERGQYLYKTADIMEQRLEEIAACATREMGKTLPEAKGETARGIAILRYYAGEGMRKTGDVIPSTDKDALMFTTRVPLGVVGVISPWNFPVAIPIWKMAPALVYGNTVVIKPATETAVTCAKIIACFEEAGLPAGVINLVTGPGSVVGQGLAEHDGVNAVTFTGSNQVGKIIGQAALARGAKYQLEMGGKNPVIVADDADLEAAAEAVITGAFRSTGQKCTATSRVIVQSGIYERFKEKLLQRTKDITIGDSLKEDVWMGPIASKNQLDNCLSYIEKGKQEGASLLIGGEKLENGKYQNGYYVQPAIFDNVTSEMTIAQEEIFGPVIALIKVDSIEEALNIANDVKFGLSASIFTENIGRMLSFIDEIDAGLVRINAESAGVELQAPFGGMKQSSSHSREQGEAAKDFFTAIKTVFVKP,seq_5703aa9c6e784051,nadp+ +fold1_MD_idx001567,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MPFPVTTQGSQQTQPPQKHYGITSPISLAAPKETDCLLTQKLVETLKPFGVFEEEEELQRRILILGKLNNLVKEWIREISESKNLPQSVIENVGGKIFTFGSYRLGVHTKGADIDALCVAPRHVDRSDFFTSFYDKLKLQEEVKDLRAVEEAFVPVIKLCFDGIEIDILFARLALQTIPEDLDLRDDSLLKNLDIRCIRSLNGCRVTDEILHLVPNIDNFRLTLRAIKLAAKRHNIYSNILGFLGGVSWAMLVARTCQLYPNAIASTLVHKFFLVFSKWEWPNPVLLKQPEECNLNLPVWDPRVNPSDRYHLMPIITPAYPQQNSTYNVSVSTRMVMVEEFKQGLAITDEILLSKAEWSKLFEAPNFFQKYKHYIVLLASAPTEKQRLEWVGLVESKIRILVGSLEKNEFITLAHVNPQSFPAPKENPDKEEFRTMWVIGLVFKKTENSENLSVDLTYDIQSFTDTVYRQAINSKMFEVDMKIAAMHVKRKQLHQLLPSHVLQKKKKHSTEGVKLTPLNDSSLDLSMDSDNSMSVPSPTSAMKTSPLNSSGSSQGRNSPAPAVTAASVTNIQATEVSLPQINSSESSGGTSSESIPQTATQPAISSPPKPTVSRVVSSTRLVNPPPRPSGNAAAKIPNPIVGVKRTSSPHKEESPKKTKTEEDETSEDANCLALSGHDKTETKEQLDTETSTTQSETIQTATSLLASQKTSSTDLSDIPALPANPIPVIKNSIKLRLNR,seq_42a7ba921fef070c,sn-glycerol 1-phosphate +fold1_MD_idx001570,test,[Mg+2],MPFPVTTQGSQQTQPPQKHYGITSPISLAAPKETDCLLTQKLVETLKPFGVFEEEEELQRRILILGKLNNLVKEWIREISESKNLPQSVIENVGGKIFTFGSYRLGVHTKGADIDALCVAPRHVDRSDFFTSFYDKLKLQEEVKDLRAVEEAFVPAIKLCFDGIEIDILFARLALQTIPEDLDLRDDSLLKNLDIRCIRSLNGCRVTDEILHLVPNIDNFRLTLRAIKLWAKRHNIYSNILGFLGGVSWAMLVARTCQLYPNAIASTLVHKFFLVFSKWEWPNPVLLKQPEECNLNLPVWDPRVNPSDRYHLMPIITPAYPQQNSTYNVSVSTRMVMVEEFKQGLAITDEILLSKAEWSKLFEAPNFFQKYKHYIVLLASAPTEKQRLEWVGLVESKIRILVGSLEKNEFITLAHVNPQSFPAPKENPDKEEFRTMWVIGLVFKKTENSENLSVDLTYDIQSFTDTVYRQAINSKMFEVDMKIAAMHVKRKQLHQLLPSHVLQKKKKHSTEGVKLTPLNDSSLDLSMDSDNSMSVPSPTSAMKTSPLNSSGSSQGRNSPAPAVTAASVTNIQATEVSLPQINSSESSGGTSSESIPQTATQPAISSPPKPTVSRVVSSTRLVNPPPRPSGNAAAKIPNPIVGVKRTSSPHKEESPKKTKTEEDETSEDANCLALSGHDKTETKEQLDTETSTTQSETIQTATSLLASQKTSSTDLSDIPALPANPIPVIKNSIKLRLNR,seq_2ec84d29ec105b56,sn-glycerol 1-phosphate +fold1_WT_idx001574,test,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)/C=C/c1ccc(O)c(O)c1,MPVDVASPAGKTVCVTGAGGYIASWIVKILLERGYTVKGTVRNPDDPKNTHLRELEGGKERLILCKADLQDYEALKAAIDGCDGVFHTASPVTDDPEQMVEPAVNGAKFVINAAAEAKVKRVVITSSIGAVYMDPNRDPEAVVDESCWSDLDFCKNTKNWYCYGKMVAEQAAWETAKEKGVDLVVLNPVLVLGPPLQPTINASLYHVLKYLTGSAKTYANLTQAYVDVRDVALAHVLVYEAPSASGRYLLAESARHRGEVVEILAKLFPEYPLPTKCKDEKNPRAKPYKFTNQKIKDLGLEFTSTKQSLYDTVKSLQEKGHLAPPPPPPSASQESVENGIKIGS,seq_7a348f4aa5187276,1-deoxy-d-xylulose 5-phosphate +fold1_WT_idx001578,test,CCCCCCCC=O,MATTNGAVENGQPDGKPPALPRPIRNLEVKFTKIFINNDWHESKSGRKFATYNPSTLEKICEVEEGDKPDVDKAVEAAQAAFQRGSPWRRLDALSRGQLLHQLADLVERDRAILATLETMDTGKPFLHAFFVDLEGCIKTFRYFAGWADKIQGRTIPTDDNVVCFTRHEPIGVCGAITPWNFPLLMLAWKLAPALCCGNTVVLKPAEQTPLTALYLASLIKEVGFPPGVVNIVPGFGPTVGAAISSHPQINKIAFTGSTEVGKLVREAASRSNLKRVTLELGGKNPCIVCADADLDLAVECAHQGVFFNQGQCCTAASRVFVEEQVYGEFVRRSVEFAKKRPVGDPFDAKTEQGPQIDQKQFDKILELIESGKKEGAKLECGGSAMEDRGLFIKPTVFSDVTDNMRIAKEEIFGPVQPILKFKNLEEVIKRANSTDYGLTAAVFTKNLDKALKLAAALESGTVWINCYNAFYAQAPFGGFKMSGNGRELGEYALAEYTEVKTVTIKLEEKNP,seq_40a0a68d9140bfc2,1-deoxy-d-xylulose 5-phosphate +fold1_MD_idx001578,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MPFPVTTQGSQQTQPPQKHYGITSPISLAAPKETDCLLTQKLVETLKPFGVFEEEEELQRRILILGKLNNLVKEWIREISESKNLPQSVIENVGGKIFTFGSYRLGVHTKGADIDALCVAPRHVDRSDFFTSFYDKLKLQEEVKDLRAVEEAFVPVIKLCFDGIEIDILFARLALQTIPEDLDLRDDSLLKNLDIRCIRSLNGCRVTDEILHLVPNIDNFRLTLRAIKLWAARHNIYSNILGFLGGVSWAMLVARTCQLYPNAIASTLVHKFFLVFSKWEWPNPVLLKQPEECNLNLPVWDPRVNPSDRYHLMPIITPAYPQQNSTYNVSVSTRMVMVEEFKQGLAITDEILLSKAEWSKLFEAPNFFQKYKHYIVLLASAPTEKQRLEWVGLVESKIRILVGSLEKNEFITLAHVNPQSFPAPKENPDKEEFRTMWVIGLVFKKTENSENLSVDLTYDIQSFTDTVYRQAINSKMFEVDMKIAAMHVKRKQLHQLLPSHVLQKKKKHSTEGVKLTPLNDSSLDLSMDSDNSMSVPSPTSAMKTSPLNSSGSSQGRNSPAPAVTAASVTNIQATEVSLPQINSSESSGGTSSESIPQTATQPAISSPPKPTVSRVVSSTRLVNPPPRPSGNAAAKIPNPIVGVKRTSSPHKEESPKKTKTEEDETSEDANCLALSGHDKTETKEQLDTETSTTQSETIQTATSLLASQKTSSTDLSDIPALPANPIPVIKNSIKLRLNR,seq_d93b92f814a1e193,1-deoxy-d-xylulose 5-phosphate +fold1_MD_idx001580,test,CC(O)=N[C@H]1C(OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1O,MTDTKQLFIEAGQSQLFHNWESLSRKDQEELLSNLEQISSKRSPAKLLEDCQNAIKFSLANSSKDTGVEISPLPPTSYESLIGNSKKENEYWRLGLEAIGKGEVAVILMAGAQGTRLGSSQPKGCYDIGLPSKKSLFQIQAEKLIRLQDMVKDKKVEIPWYIMTSGPTRAATEAYFQEHNYFGLNKEQITFFNQGTLPAFDLTGKHFLMKDPVNLSQSPDGNGGLYRAIKENKLNEDFDRRGIKHVYMYCVDNVLSKIADPVFIGFAIKHGFELATKAVRKRDAHESVGLIATKNEKPCVIEYSEISNELAEAKDKDGLLKLRAGNIVNHYYLVDLLKRDLDQWCENMPYHIAKKKIPAYDSVTGKYTKPTEPNGIKLEQFIFDVFDTVPLNKFGCLEVDRCKEFSPLKNGPGSKNDNPETSRLAYLKLGTSWLEDAGAIVKDGVLVEVSSKLSYAGENLSQFKGKVFDRSGIVLEK,seq_f23a1e864edae78c,nadph +fold1_WT_idx001584,test,CCC=O,MSERVKVAILGSGNIGTDLMYKLLKNPGHMELVAVVGIDPKSEGLARARALGLEASHEGIAYILERPEIKIVFDATSAKAHVRHAKLLREAGKIAIDLTPAARGPYVVPPVNLKEHLDKDNVNLITCGGQATIPLVYAVHRVAPVLYAEMVSTVASRSAGPGTRQNIDEFTFTTARGLEAIGGAKKGKAIIILNPAEPPILMTNTVRCIPEDEGFDREAVVASVRAMEREVQAYVPGYRLKADPVFERLPTPWGERTVVSMLLEVEGAGDYLPKYAGNLDIMTASARRVGEVFAQHLLGKPVEEVVA,seq_3d6708749a56438d,nadph +fold1_MD_idx001586,test,CC(O)=N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1O,MLNNAMSVVILAAGKGTAMYSDLPKVLHTLAGKAMVQHVIDAANELGAAHVHLVYGHGGDLLKQALKDDNLNWVLQAEQLGTGHAMQQAAPFFADDEDILMLYGDVPLISVETLQRLRDAKPQGGIGLLTVKLDDPTGYGRITRENGKVTGIVEHKDATDEQRQIQEINTGILIANGADMKRWLAKLTNNNAQGEYYITDIIALAYQEGREIVAVHPQRLSEVEGVNNRLQLSRLERVYQSEQAEKLLLAGVMLRDPARFDLRGTLTHGRDVEIDTNVIIEGNVTLGHRVKIGTGCVIKNSVIGDDCEISPYTVVEDANLAAACTIGPFARLRPGAELLEGAHVGNFVEMKKARLGKGSKAGHLTYLGDAEIGDNVNIGAGTITCNYDGANKFKTIIGDDVFVGSDTQLVAPVTVGKGATIAAGTTVTRNVGENALAISRVPQTQKEGWRRPVKKK,seq_b7ca5fe6a78be1fd,nadph +fold1_MD_idx001587,test,CC(O)=N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1O,MLNNAMSVVILAAGKGTRMYSDLPAVLHTLAGKAMVQHVIDAANELGAAHVHLVYGHGGDLLKQALKDDNLNWVLQAEQLGTGHAMQQAAPFFADDEDILMLYGDVPLISVETLQRLRDAKPQGGIGLLTVKLDDPTGYGRITRENGKVTGIVEHKDATDEQRQIQEINTGILIANGADMKRWLAKLTNNNAQGEYYITDIIALAYQEGREIVAVHPQRLSEVEGVNNRLQLSRLERVYQSEQAEKLLLAGVMLRDPARFDLRGTLTHGRDVEIDTNVIIEGNVTLGHRVKIGTGCVIKNSVIGDDCEISPYTVVEDANLAAACTIGPFARLRPGAELLEGAHVGNFVEMKKARLGKGSKAGHLTYLGDAEIGDNVNIGAGTITCNYDGANKFKTIIGDDVFVGSDTQLVAPVTVGKGATIAAGTTVTRNVGENALAISRVPQTQKEGWRRPVKKK,seq_e8f48a8d9f3b47d8,nadph +fold1_MD_idx001589,test,O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,MQFALALDTNSGPHQIRSCEGDGIDRLEKLSIGGRKQEKALRNRCFGGRVAATTQCILTSDACPETLHSQTQSSRKNYADANRVSAIILGGGTGSQLFPLTSTRATPAVPVGGCYRLIDIPMSNCFNSGINKIFVMSQFNSTSLNRHISRTYLEGGINFADGSVQVLAATQMPEEPAGWFQGTADSIRKFIWVLEDYYSHKSIDNIVILSGDQLYRMNYMELVQKHVEDDADITISCAPVDESRASKNGLVKIDHTGRVLQFFEKPKGADLNSMRVETNFLSYAIDDAQKYPYLASMGIYVFKKDALLDLLKSKYTQLHDFGSEILPRAVLDHSVQACIFTGYWEDVGTIKSFFDANLALTEQPSKFDFYDPKTPFFTAPRCLPPTQLDKCKMKYAFISDGCLLRECNIEHSVIGVCSRVSSGCELKDSVMMGADTYETEEEASKLLLAGKVPVGIGRNTKIRNCIIDMNARIGKNVVITNSKGIQEADHPEEGYYIRSGIVVILKNATINDGSVI,seq_bbd58db7cf9185d2,pyruvate +fold1_WT_idx001591,test,Cc1cc(C=O)ccc1O,MSQRLAAYENMSLQLIAGEWRVGKAGRDLDVLDPFTQEKLLQIPLANREDLDEAYRSARQAQVAWAACGPSERAQVMLNAVRIFDERRDEIIDWIIRESGSTRIKAQIEWGAARAITQESASLPSRVHGRILASDVPGKESRVYREPLGVIGIISPWNFPLHLTARSLAPALALGNACVIKPASDTPVTGGLLLAHIFEEAGLPKGVLSVVVGSGSEIGDAFVEHEVPGFISFTGSTQVGRNIGRIAAGGEHLKHVALELGGNSPFVVLADADLDQAVNAAVVGKFLHQGQICMAINRIIVEDSVYDEFVNRYAERVKSLPYGDPSKPETVVGPVINAKQLAGLQDKIATAKSEGARVMVEGEAQGNVLPPHVFADVTADMEIAREEIFGPLVGIQRARDEAHALELANSSEYGLSSAVFTSSLERGVKFARGIRAGMTHINDIPVNDEPNAPFGGEKNSGLGRFNGDWAIEEFTTDHWITVQHAPRRYPF,seq_9e95ce4b44b47b68,pyruvate +fold1_WT_idx001610,test,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MCRFLISTPFSRRRGERKAEAGRMARSVSYVSAAKLLAMARSNPRVAIIDVRDEERSYQAHIGGSHHFSSRSFAARLPELARATGDKDTVVFHCALSKVRGPSCAKMFSDYLSETKEESGTKNIMVLERGFNGWELSGQPVCRCTDAPCKGTCSPEEPEL,seq_5038ce0a4cdecb08,l-lactate +fold1_MD_idx001612,test,O=P(O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO,MNKNKNIGIILAGGVGSRMGLGYPKQFSKIAGKTALEHTLAIFQEHKEIDEIIIVSERTSYRRIEDIVSKLDFSKVNRIIFGGKERSDSTLSAITALQDEPENTKLIIHDAVRPLLATEIISECIAKLDKYNAVDVAIPAVDTIVHVNNDTQEIIKIPKRAEYYQGQTPQAFKLGTLKKAYDIYTQGGIEGTCDCSIVLKTLPEERVGIVSGSETNIKLTRPVDLFIADKLFQSRSHFSLRNITSIDRLYDMKDQVLVVIGGSYGIGAHIIDIAKKFGIKTYSLSRSNGVDVGDVKSIEKAFAEIYAKEHKIDHIVNTAAVLNHKTLVSMSYEEILTSINVNYTGMINAVITAYPYLKQTHGSFLGFTSSSYTRGRPFYAIYSSAAAAVVNLTQAISEEWLPDNIKINCVNPERTKTPMRTKAFGIEPEGTLLDAKTVAFASLVVLASRETGNIIDVVLKDEEYITNILADLYK,seq_b98c48181cd8a351,nadh +fold1_MD_idx001615,test,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MATTHLDVCAVVPAAGFGRRMQTECPKQYLSIGNQTILEHSVYALLAHPRVKRVVIAISPGDSRFAQLPLANHPQITVVDGGDERADSVLAGLKAAGDAQWVLVHDAAAPCLHQDDLARLLALSETSRTGGILAAPVRDTMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGAAITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT,seq_b1a5d3081c57ae89,nadh +fold1_MD_idx001619,test,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MATTHLDVCAVVPAAGFGRKMQTECPKQYLSIGNQTILEHSVHALLAHPRVKRVVIAISPGDSRFAQLPLANHPRITVVDGGEERADSVLAGLKAAGDAQWVLVHDAARPCLHQDDLARLLALSETSRTGGILAAPVRDTMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGATITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT,seq_77ef9a7b06150703,nad+ +fold1_WT_idx001623,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MVAELTALRDQIDEVDKALLNLLAKRLELVAEVGEVKSRFGLPIYVPEREASMLASRRAEAEALGVPPDLIEDVLRRVMRESYSSENDKGFKTLCPSLRPVVIVGGGGQMGRLFEKMLTLSGYQVRILEQHDWDRAADIVADAGMVIVSVPIHVTEQVIGKLPPLPKDCILVDLASVKNGPLQAMLVAHDGPVLGLHPMFGPDSGSLAKQVVVWCDGRKPEAYQWFLEQIQVWGARLHRISAVEHDQNMAFIQALRHFATFAYGLHLAEENVQLEQLLALSSPIYRLELAMVGRLFAQDPQLYADIIMSSERNLALIKRYYKRFGEAIELLEQGDKQAFIDSFRKVEHWFGDYAQRFQSESRVLLRQANDNRQ,seq_73ec3f9bf07526b1,3-acetylpyridine-adenine dinucleotide +fold1_MD_idx001626,test,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MATTHLDVCAVVPAAGFGRRMQTECPKQYLSIGNQTILEHSVHALLAHPRVKRVVIAISPGDSRFAQLPLANHPQITVVDGGDERADSVLAGLKAAGDAQWVLVHDAARPCLHQDDLARLLALSETSRTGGILAAPVRDVMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGATITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT,seq_bcd9b02088f91e6c,pyruvate +fold1_WT_idx001633,test,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@@H]1O,MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAHVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY,seq_d446e9e7dd34dcb0,nadh +fold1_MD_idx001635,test,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MATTHLDVCAVVPAAGFGKRMQTECPKQYLSIGNQTILEHSVHALLAHPRVKRVVIAISPGDSRFAQLPLANHPQITVVDGGDERADSVLAGLKAAGDAQWVLVHDAARPCLHQDDLARLLALSETSRTGGILAAPVRDTMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGATITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT,seq_bc18428459cd1425,nadh +fold1_MD_idx001636,test,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MATTHLDVCAVVPAAGFGKRMQTECPKQYLSIGNQTILEHSVYALLAHPRVKRVVIAISPGDSRFAQLPLANHPQITVVDGGDERADSVLAGLKAAGDAQWVLVHDAARPCLHQDDLARLLALSETSRTGGILAAPVRDTMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGAAITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT,seq_60a1ce84a30cb2cc,nadh +fold1_MD_idx001637,test,N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(O)n1,MKEFYLTVEQIGDSIFERYIDSNGRERTREVEYKPSLFAHCPESQATKYFDIYGKPCTRKLFANMRDASQWIKRMEDIGLEALGMDDFKLAYLSDTYNYEIKYDHTKIRVANFDIEVTSPDGFPEPSQAKHPIDAITHYDSIDDRFYVFDLLNSPYGNVEEWSIEIAAKLQEQGGDEVPSEIIDKIIYMPFDNEKELLMEYLNFWQQKTPVILTGWNVESFDIPYVYNRIKNIFGESTAKRLSPHRKTRVKVIENMYGSREIITLFGISVLDYIDLYKKFSFTNQPSYSLDYISEFELNVGKLKYDGPISKLRESNHQRYISYNIIDVYRVLQIDAKRQFINLSLDMGYYAKIQIQSVFSPIKTWDAIIFNSLKEQNKVIPQGRSHPVQPYPGAFVKEPIPNRYKYVMSFDLTSLYPSIIRQVNISPETIAGTFKVAPLHDYINAVAERPSDVYSCSPNGMMYYKDRDGVVPTEITKVFNQRKEHKGYMLAAQRNGEIIKEALHNPNLSVDEPLDVDYRFDFSDEIKEKIKKLSAKSLNEMLFRAQRTEVAGMTAQINRKLLINSLAGALGNVWFRYYDLRNATAITTFGQMALQWIERKVNEYLNEVCGTEGEAFVLYGDTDSIYVSADKIIDKVGESKFRDTNHWVDFLDKFARERMEPAIDRGFREMCEYMNNKQHLMFMDREAIAGPPLGSKGIGGFWTGKKRYALNVWDMEGTRYAEPKLKIMGLETQKSSTPKAVQKALKECIRRMLQEGEESLQEYFKEFEKEFRQLNYISIASVSSANNIAKYDVGGFPGPKCPFHIRGILTYNRAIKGNIDAPQVVEGEKVYVLPLREGNPFGDKCIAWPSGTEITDLIKDDVLHWMDYTVLLEKTFIKPLEGFTSAAKLDYEKKASLFDMFDF,seq_68bd474172a4100d,nadh +fold1_MD_idx001646,test,N=c1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O3)c2[nH]1,MKEFYLTVEQIGDSIFERYIDSNGRERTREVEYKPSLFAHCPESQATKYFDIYGKPCTRKLFANMRDASQWIKRMEDIGLEALGMDDFKLAYLSDTYNYEIKYDHTKIRVANFDIEVTSPDGFPEPSQAKHPIDAITHYDSIDDRFYVFDLLNSPYGNVEEWSIEIAAKLQEQGGDEVPSEIIDKIIYMPFDNEKELLMEYLNFWQQKTPVILTGWNVESFAIPYVYNRIKNIFGESTAKRLSPHRKTRVKVIENMYGSREIITLFGISVLDYIDLYKKFSFTNQPSYSLDYISEFELNVGKLKYDGPISKLRESNHQRYISYNIIAVYRVLQIDAKRQFINLSLDMGYYAKIQIQSVFSPIKTWDAIIFNSLKEQNKVIPQGRSHPVQPYPGAFVKEPIPNRYKYVMSFDLTSLYPSIIRQVNISPETIAGTFKVAPLHDYINAVAERPSDVYSCSPNGMMYYKDRDGVVPTEITKVFNQRKEHAGYMLAAQRNGEIIKEALHNPNLSVDEPLDVDYRFDFSDEIKEKIKKLSAKSLNEMLFRAQRTEVAGMTAQINRKLLINSLYGALGNVWFRYYDLRNATAITTFGQMALQWIERKVNEYLNEVCGTEGEAFVLYGDTDSIYVSADKIIDKVGESKFRDTNHWVDFLDKFARERMEPAIDRGFREMCEYMNNKQHLMFMDREAIAGPPLGSKGIGGFWTGKKRYALNVWDMEGTRYAEPKLKIMGLETQKSSTPKAVQKALKECIRRMLQEGEESLQEYFKEFEKEFRQLNYISIASVSSANNIAKYDVGGFPGPKCPFHIRGILTYNRAIKGNIDAPQVVEGEKVYVLPLREGNPFGDKCIAWPSGTEITDLIKDDVLHWMDYTVLLEKTFIKPLEGFTSAAKLDYEKKASLFDMFDF,seq_c5e65526a4261d2e,3-hydroxypyruvate +fold1_WT_idx001650,test,C=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MAFNSADINSFRDIWVFCEQREGKLINTDFELISEGRKLADERGSKLVGILLGHEVEEIAKELGGYGADKVIVCDHPELKFYTTDAYAKVLCDVVMEEKPEVILIGATNIGRDLGPRCAARLHTGLTADCTHLDIDMNKYVDFLSTSSTLDISSMTFPMEDTNLKMTRPAFGGHLMATIICPRFRPCMSTVRPGVMKKAEFSQEMAQACQVVTRHVNLSDEDLKTKVINIVKETKKIVDLIGAEIIVSVGRGISKDVQGGIALAEKLADAFGNGVVGGSRAVIDSGWLPADHQVGQTGKTVHPKVYVALGISGAIQHKAGMQDSELIIAVNKDETAPIFDCADYGITGDLFKIVPMMIDAIKEGKNA,seq_12292eb0b198525e,pyruvate +fold1_MD_idx001650,test,O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1,MKEFYLTVEQIGDSIFERYIDSNGRERTREVEYKPSLFAHCPESQATKYFDIYGKPCTRKLFANMRDASQWIKRMEDIGLEALGMDDFKLAYLSDTYNYEIKYDHTKIRVANFDIEVTSPDGFPEPSQAKHPIDAITHYDSIDDRFYVFDLLNSPYGNVEEWSIEIAAKLQEQGGDEVPSEIIDKIIYMPFDNEKELLMEYLNFWQQKTPVILTGWNVESFAIPYVYNRIKNIFGESTAKRLSPHRKTRVKVIENMYGSREIITLFGISVLDYIDLYKKFSFTNQPSYSLDYISEFELNVGKLKYDGPISKLRESNHQRYISYNIIAVYRVLQIDAKRQFINLSLDMGYYAKIQIQSVFSPIKTWDAIIFNSLKEQNKVIPQGRSHPVQPYPGAFVKEPIPNRYKYVMSFDLTSLYPSIIRQVNISPETIAGTFKVAPLHDYINAVAERPSDVYSCSPNGMMYYKDRDGVVPTEITKVFNQRAEHKGYMLAAQRNGEIIKEALHNPNLSVDEPLDVDYRFDFSDEIKEKIKKLSAKSLNEMLFRAQRTEVAGMTAQINRKLLINSLYGALGNVWFRYYDLRNATAITTFGQMALQWIERKVNEYLNEVCGTEGEAFVLYGDTDSIYVSADKIIDKVGESKFRDTNHWVDFLDKFARERMEPAIDRGFREMCEYMNNKQHLMFMDREAIAGPPLGSKGIGGFWTGKKRYALNVWDMEGTRYAEPKLKIMGLETQKSSTPKAVQKALKECIRRMLQEGEESLQEYFKEFEKEFRQLNYISIASVSSANNIAKYDVGGFPGPKCPFHIRGILTYNRAIKGNIDAPQVVEGEKVYVLPLREGNPFGDKCIAWPSGTEITDLIKDDVLHWMDYTVLLEKTFIKPLEGFTSAAKLDYEKKASLFDMFDF,seq_2167fc981f9792c0,pyruvate +fold1_WT_idx001652,test,CCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MRIYVCVKQVPDTSGKVAVNPDGTLNRASMAAIINPDDMSAIEQALKLKDETGCQVTALTMGPPPAEGMLREIIAMGADDGVLISAREFGGSDTFATSQIISAAIHKLGLSNEDMIFCGRQAIDGDTAQVGPQIAEKLSIPQVTYGAGIKKSGDLVLVKRMLEDGYMMIEVETPCLITCIQDKAVKPRYMTLNGIMECYSKPLLVLDYEALKDEPLIELDTIGLKGSPTNIFKSFTPPQKGVGVMLQGTDKEKVEDLVDKLMQKHVI,seq_4bedff9bfad5fc4b,2-oxoadipate +fold1_MD_idx001655,test,O=P(O)(O)OCC(O)COP(=O)(O)OCC(O)CO,MSLVVDTNKRKQKGKSFYTEEQKKVMIENTVIKCILKSLKNNLGSLELLISIDSEHQFLEDYQLFLKLKERRSGTESEFPLQNTGSLEYKTEINAHVLPMPVEMGQTYDFYVEFRKKYEDAEQEPLLKRLSAEVNSIERAFHVDQTTELLILPYTTDKGNFSIKVKREAKIIRFDQIEISSEEISITGYAGYLSSENQYRIKNLNLILKKGGETPIEEKFPIKLERKTHGLENMRADGFVPELYDFEVKVPLKEIPFSNEKRYVYRLFMEYICNDDEGTDIQFNSTALVLGDRKNKLKGLVSIIKTNNAPVRYEVFKKKKKQTLGIRVNDYSLKTRMKYFIKGKKKRLVSKIKKITKMRNKLITKTYKSLFMMASRMPVKRKTVIFESFNGKQYSCNPRAIYEYMRENHPEYKMYWSVNKQYSAPFDEKGIPYINRLSLKWLFAMARAEYWVVNSRLPLWIPKPSHTTYLQTWHGTPLKRLAMDMEEVHMPGTNTKKYKRNFIKEASNWDYLISPNGYSTEIFTRAFQFNKTMIESGYPRNDFLHNDNNEETISLIKSRLNIPRDKKVILYAPTWRDDQFYAKGRYKFDLDLDLHQLRQELGNEYIVILRMHYLVAENFDLGPFEGFAYDFSAYEDIRALYMVSDLLITDYSSVFFDFANLKRPMLFFVPDIETYRDKLRGFYFDFEKEAPGPLVKTTEETIEAIKQISSPDYKLPVSFGPFYDKFCYLESGRSSEKVVNTVFKAE,seq_0f4f4e22069d80f0,co2+ +fold1_MD_idx001659,test,[Mg+2],MVFPAKRFCLVPSMEGVRWAFSCGTWLPSRAEWLLAVRSIQPEEKERIGQFVFARDAKAAMAGRLMIRKLVAEKLNIPWNHIRLQRTAKGKPVLAKDSSNPYPNFNFNISHEGDYAVLAAEPELQVGIDIMKTSFPGRGSIPEFFHIMKRKFTNKEWETIRSFKDEWTQLDMFYRNWALKQSFIKAIGVGLGFELQRLEFDLSPLNLDIGQVYKETRLFLDGEEEKEWAFEESKIDEHHFVAVALRKPDGSRHQDVPSQDDSKPTQRQFTILNFNDLMSSAVPMTPEDPSFWDCFCFTEEIPIRNGTKS,seq_9762f804800b12a7,pyruvate +fold1_WT_idx001661,test,[Na+],MNHSLKPWNTFGIDHNAQHIVCAEDEQQLLNAWQYATAEGQPVLILGEGSNVLFLEDYRGTVIINRIKGIEIHDEPDAWYLHVGAGENWHRLVKYTLQEGMPGLENLALIPGCVGSSPIQNIGAYGVELQRVCAYVDSVELATGKQVRLTAKECRFGYRDSIFKHEYQDRFAIVAVGLRLPKEWQPVLTYGDLTRLDPTTVTPQQVFNAVCHMRTTKLPDPKVNGNAGSFFKNPVVSAETAKALLSQFPTAPNYPQADGSVKLAAGWLIDQCQLKGMQIGGAAVHRQQALVLINEDNAKSEDVVQLAHHVRQKVGEKFNVWLEPEVRFIGASGEVSAVETIS,seq_22b573638e1e37d5,pyruvate +fold1_WT_idx001662,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MNHSLKPWNTFGIDHNAQHIVCAEDEQQLLNAWQYATAEGQPVLILGEGSNVLFLEDYRGTVIINRIKGIEIHDEPDAWYLHVGAGENWHRLVKYTLQEGMPGLENLALIPGCVGSSPIQNIGAYGVELQRVCAYVDSVELATGKQVRLTAKECRFGYRDSIFKHEYQDRFAIVAVGLRLPKEWQPVLTYGDLTRLDPTTVTPQQVFNAVCHMRTTKLPDPKVNGNAGSFFKNPVVSAETAKALLSQFPTAPNYPQADGSVKLAAGWLIDQCQLKGMQIGGAAVHRQQALVLINEDNAKSEDVVQLAHHVRQKVGEKFNVWLEPEVRFIGASGEVSAVETIS,seq_22b573638e1e37d5,pyruvate +fold1_MD_idx001670,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O,MNSELDYYEKFEEVHGILMYKDFVKYWDNVEAFQARPDDLVIATYPKSGTTWVSEIVYMIYKEGDVEKCKEDVIFNRIPFLECRKENLMNGVKQLDEMNSPRIVKTHLPPELLPASFWEKDCKIIYLCRNAKDVAVAFYYFFLMVAGHPNPGSFPEFVEKFMQGQVPYGSWYKHVKSWWEKGKSPRVLFLFYEDLKEDIRKEVIKLIHFLERKPSEELVDRIIHHTSFQEMKNNPSTNYTTLPDEIMNQKLSPFMRKGITGDWKNHFTVALNEKFDKHYEQQMKESTLKFRTEI,seq_f115c72a2e0b0447,nadh +fold1_WT_idx001670,test,O=C([O-])CCC(=O)[O-],MQTFQADLAIVGAGGAGLRAAIAAAQANPNAKIALISKVYPMRSHTVAAEGGSAAVAQDHDSFEYHFHDTVAGGDWLCEQDVVDYFVHHCPTEMTQLELWGCPWSRRPDGSVNVRRFGGMKIERTWFAADKTGFHMLHTLFQTSLQFPQIQRFDEHFVLDILVDDGHVRGLVAMNMMEGTLVQIRANAVVMATGGAGRVYRYNTNGGIVTGDGMGMALSHGVPLRDMEFVQYHPTGLPGSGILMTEGCRGEGGILVNKNGYRYLQDYGMGPETPLGEPKNKYMELGPRDKVSQAFWHEWRKGNTISTPRGDVVYLDLRHLGEKKLHERLPFICELAKAYVGVDPVKEPIPVRPTAHYTMGGIETDQNCETRIKGLFAVGECSSVGLHGANRLGSNSLAELVVFGRLAGEQATERAATAGNGNEAAIEAQAAGVEQRLKDLVNQDGGENWAKIRDEMGLAMEEGCGIYRTPELMQKTIDKLAELQERFKRVRITDTSSVFNTDLLYTIELGHGLNVAECMAHSAMARKESRGAHQRLDEGCTERDDVNFLKHTLAFRDADGTTRLEYSDVKITTLPPAKRVYGGEADAADKAEAANKKEKANG,seq_ed22cae9943253ff,nadh +fold1_WT_idx001674,test,O=C([O-])/C=C/C(=O)[O-],MLNAARGLAIRLSTRRALSYSGPCCAAKTSNIAEYKVVDHAFDAVVVGAGGAGLRAAMGLSEGGLKTAVITKLFPTRSHTVAAQGGVNAALGNMNPDDWRWHFYDTVKGSDWLGDQDAIHYMTREAVRAVIELENYGMPFSRTADGKIYQRAFGGQSNDFGRGGQAHRTCCVADRTGHSMLHTLYGSSLQYNCQYFIEFFALDLIMDKGACVGVVAMDLEDGTIHRFRSKNTVLATGGYGRAFFSCTSAHTCTGDGTALATRAGIGNSDMEFVQFHPTGIYGAGCLITEGSRGEGGFLVNSKGERFMERYAPNAKDLASRDVVSRAMTVEIMEGRGVGPEKDHIYLQLHHLPVEQLLTRLPGISETAKIFAGVDVAKEPIPVIPTVHYNMGGVPTNYMGQVLKYTRAKGDQLVPGLYAAGEAAAHSVHGANRLGANSLLDLVIFGRACALSILKNTKPGETPPDLPANAGEASIANLDKMRHANGDIPTAELRLQMQKTMQKHAAVFRRGDILAEGVEKMKGLYKDLKHLKTTDRGLVWNSDLIETLELQNLMLNAMQTIVAAENRKESRGAHARDDFPNRIDEYDYSKPLEGQVKKPIDQHWRKHSIIYQEPETGKVTLDYRPVIDKTLDKSETDWVPPKVRSY,seq_11221e8ba277b33a,3-hydroxypyruvate +fold1_WT_idx001684,test,CCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MAATLLARACGLVRGAPWPWGWRRLHTVYQSVELPETHQMLRQTCRDFAEKELFPIAAQVDKEHRFPAAQVKKMGELGLMAMNVPEELSGAGLDYLAYSIAMEEISRGCASTGVIMSVNNSLYLGPILKFGTKEQKQQWVAPFTSGDKIGCFALSEPGNGSDAGAAATTARADGDSWVLSGTKAWITNAWEASAVVVFASTDRSLHNKGISAFLVPMPTPGLTLGKKEDKLGIRASSTANLIFEDRRIPKDSLLGEPGLGFKIAMQTLDTGRIGIASQALGIAQAALDCAVTYAENRSAFGAPLTKLQAIQFKLADMALALESARLLTWRAAMLKDNKKPFTKEAAMAKLAASEAATAITHQAMQILGGMGYVKEMPAERHYRDARITEIYEGTSEIQRLVVAGHLLKSYRS,seq_c2a04e33be203c6e,3-hydroxypyruvate +fold1_MD_idx001686,test,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CCC(=O)O,MTERIRNVALRSKVCPAETASELIKHGDVVGTSGFTGAGYPKEVPKALAQRMEAAHDRGEKYQISLITGASTGPQLDGELAKANGVYFRSPFNTDATMRNRINAGETEYFDNHLGQVAGRAVQGNYGKFNIALVEATAITEDGGIVPTSSVGNSQTFLNLAEKVIIEVNEWQNPMLEGIHDIWDGNVSGVPTRDIVPIVRADQRVGGPVLRVNPDKIAAIVRTNDRDRNAPFAAPDETAKAIAGYLLDFFGHEVKQNRLPPSLLPLQSGVGNVANAVLEGLKEGPFENLVGYSEVIQDGMLAMLDSGRMRIASASSFSLSPEAAEEINNRMDFFRSKIILRQQDVSASPGIIRRLGCIAMNGMIEADIYGNVNSTRVMGSKMMNGIGGSGDFARSSYLSIFLSPSTAKGGKISAIVPMAAHVDHIMQDAQIFVTEQGLADLRGLSPVQRAREIISKCAHPDYRPMLQDYFDRALKNSFGKHTPHLLTEALSWHQRFIDTGTMLPS,seq_b1cfb0fda4970b33,nad+ +fold1_WT_idx001687,test,CCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MAAALLARASGPARRALCPRAWRQLHTIYQSVELPETHQMLLQTCRDFAEKELFPIAAQVDKEHLFPAAQVKKMGGLGLLAMDVPEELGGAGLDYLAYAIAMEEISRGCASTGVIMSVNNSLYLGPILKFGSKEQKQAWVTPFTSGDKIGCFALSEPGNGSDAGAASTTARAEGDSWVLNGTKAWITNAWEASAAVVFASTDRALQNKGISAFLVPMPTPGLTLGKKEDKLGIRGSSTANLIFEDCRIPKDSILGEPGMGFKIAMQTLDMGRIGIASQALGIAQTALDCAVNYAENRMAFGAPLTKLQVIQFKLADMALALESARLLTWRAAMLKDNKKPFIKEAAMAKLAASEAATAISHQAIQILGGMGYVTEMPAERHYRDARITEIYEGTSEIQRLVIAGHLLRSYRS,seq_d9cf0e9648297aa8,3-hydroxypyruvate +fold1_MD_idx001694,test,C=CC[N+](C)(C)c1ccc(CCC(=O)CCc2ccc([N+](C)(C)CC=C)cc2)cc1,MRPPQCLLHTPSLASPLLLLLLWLLGGGVGAEGREDAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPGGTGGNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDALSDTPEALINAGDFHGLQVLVGVVKDEGSYFLVYGAPGFSKDNESLISRAEFLAGVRVGVPQVSDLAAEAVVLHYTDWLHPEDPARLREALSDVVGDHNVVCPVAQLAGRLAAQGARVYAYVFEHRASTLSWPLWMGVPHGYEIEFIFGIPLDPSRNYTAEEKIFAQRLMRYWANFARTGDPNEPRDPKAPQWPPYTAGAQQYVSLDLRPLEVRRGLRAQACAFWNRFLPKLLSATDTLDEAERQWKAEFHRWSSYMVHWKNQFDHYSKQDRCSDL,seq_5066e8aa1ee52369,d-lactate +fold1_MD_idx001700,test,O=C(O)Cc1cccc2ccccc12,MEMLEEHRCFEGWQQRWRHDSSTLNCPMTFSIFLPPPRDHTPPPVLYWLSGLTANDENFTTKAGAQRVAAELGIVLVMPDTSPRGEKVANDDGYDLGQGAGFYLNATQPPWATHYRMYDYLRDELPALVQSQFNVSDRCAISGHSMGGHGALIMALKNPGKYTSVSAFAPIVNPCSVPWGIKAFSSYLGEDKNAWLEWDSCALMYASNAQDAIPTLIDQGDNDQFLADQLQPAVLAEAARQKAWPMTLRIQPGYDHSYYFIASFIEDHLRFHAQYLLK,seq_c656b312967243f1,nadh +fold1_WT_idx001711,test,CCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MAARLLLRSLRVLSARSATLPPPSARCSHSGAEARLETPSAKKLTDIGIRRIFSSEHDIFRESVRKFFQEEVIPYHEEWEKAGEVSRELWEKAGKQGLLGINIAEKHGGIGGDLLSTAVTWEEQAYSNCTGPGFSLHSDIVMPYIANYGTKEQIEQFIPQMTAGKCIGAIAMTEPGAGSDLQGVRTNAKRSGSDWILNGSKVFITNGWLSDLVIVVAVTNREARSPAHGISLFLVENGMKGFIKGKKLHKMGMKAQDTAELFFEDVRLPASALLGEENKGFYYLMQELPQERLLIADLAISACEFMFEETRNYVRQRKAFGKTVAHIQTVQHKLAELKTNICVTRAFVDSCLQLHETKRLDSASASMAKYWASELQNTVAYQCVQLHGGWGYMWEYPIAKAYVDARVQPIYGGTNEIMKELIARQIVSDS,seq_65e8b421b2e5b01d,d-lactate +fold1_WT_idx001712,test,Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C,MAARLLLRSLRVLSARSATLPPPSARCSHSGAEARLETPSAKKLTDIGIRRIFSSEHDIFRESVRKFFQEEVIPYHEEWEKAGEVSRELWEKAGKQGLLGINIAEKHGGIGGDLLSTAVTWEEQAYSNCTGPGFSLHSDIVMPYIANYGTKEQIEQFIPQMTAGKCIGAIAMTEPGAGSDLQGVRTNAKRSGSDWILNGSKVFITNGWLSDLVIVVAVTNREARSPAHGISLFLVENGMKGFIKGKKLHKMGMKAQDTAELFFEDVRLPASALLGEENKGFYYLMQELPQERLLIADLAISACEFMFEETRNYVRQRKAFGKTVAHIQTVQHKLAELKTNICVTRAFVDSCLQLHETKRLDSASASMAKYWASELQNTVAYQCVQLHGGWGYMWEYPIAKAYVDARVQPIYGGTNEIMKELIARQIVSDS,seq_65e8b421b2e5b01d,quinate +fold1_MD_idx001714,test,CCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MLRSCAARLRTLGALCLPPVGRRLPGSEPRPELRSFSSEVILKDCSVPNPSWNKDLRLLFDQFMKKCEDGSWKRLPSYKRTPTEWIQDFKTHFLDPKLMKEEQMSQAQLFTRSFDDGLGFEYVMFYNDIEKRMVCLFQGGPYLEGPPGFIHGGAIATMIDATVGMCAMMAGGIVMTANLNINYKRPIPLCSVVMINSQLDKVEGRKFFVSCNVQSVDEKTLYSEATSLFIKLNPAKSLT,seq_0c3ca2d4929c5408,nad+ +fold1_WT_idx001716,test,CCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MAAGFGRCCRVLRSISRFHWRSQHTKANRQREPGLGFSFEFTEQQKEFQATARKFAREEIIPVAAEYDKTGEYPVPLIRRAWELGLMNTHIPENCGGLGLGTFDACLISEELAYGCTGVQTAIEGNSLGQMPIIIAGNDQQKKKYLGRMTEEPLMCAYCVTEPGAGSDVAGIKTKAEKKGDEYIINGQKMWITNGGKANWYFLLARSDPDPKAPANKAFTGFIVEADTPGIQIGRKELNMGQRCSDTRGIVFEDVKVPKENVLIGDGAGFKVAMGAFDKTRPVVAAGAVGLAQRALDEATKYALERKTFGKLLVEHQAISFMLAEMAMKVELARMSYQRAAWEVDSGRRNTYYASIAKAFAGDIANQLATDAVQILGGNGFNTEYPVEKLMRDAKIYQIYEGTSQIQRLIVAREHIDKYKN,seq_adf99399828d42be,nad+ +fold1_WT_idx001723,test,O=C([O-])/C=C/C(=O)[O-],MTASLTTKFLNNTYENPFMNASGVHCMTTQELDELANSKAGAFITKSATTLEREGNPEPRYISVPLGSINSMGLPNEGIDYYLSYVLNRQKNYPDAPAIFFSVAGMSIDENLNLLRKIQDSEFNGITELNLSCPNVPGKPQVAYDFDLTKETLEKVFAFFKKPLGVKLPPYFDFAHFDIMAKILNEFPLAYVNSINSIGNGLFIDVEKESVVVKPKNGFGGIGGEYVKPTALANVRAFYTRLRPEIKVIGTGGIKSGKDAFEHLLCGASMLQIGTELQKEGVKIFERIEKELKDIMEAKGYTSIDQFRGKLNSI,seq_11799e02e8f07cc7,nad+ +fold1_MD_idx001725,test,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccc(O)cc1,MARSITMQQRIEFGDCDPAGIVWFPNYHRWLDAASRNYFIKCGLPPWRQTVVERGIVGTPIVSCNASFVCTASYDDVLTIETCIKEWRRASFVQRHSVSRTTPGGDVQLVMRADEIRVFAMNDGERLRAIEVPADYIELCS,seq_298e472251ad19df,nadph +fold1_WT_idx001726,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MANQRMLGFVHTAQRMPDKRPAAERRQDFAEIYARFSDERANEQANRCSQCGVPFCQVHCPVSNNIPDWLKLTSEGRLEEAYEVSQATNNFPEICGRICPQDRLCEGNCVIEQSTHGAVTIGSVEKYINDTAWDQGWVKPRTPSRELGLSVGVIGAGPAGLAAAEELRAKGYEVHVYDRYDRMGGLLVYGIPGFKLEKSVVERRVKLLADAGVIYHPNFEVGRDASLPELRRKHVAVLVATGVYKARDIKAPGSGLGNIVAALDYLTTSNKVSLGDTVEAYENGSLNAAGKHVVVLGGGDTAMDCVRTAIRQGATSVKCLYRRDRKNMPGSQREVAHAEEEGVEFIWQAAPEGFTGDTVVTGVRAVRIHLGVADATGRQTPQVIEGSEFTVQADLVIKALGFEPEDLPNAFDEPELKVTRWGTLLVDHRTKMTNMDGVFAAGDIVRGASLVVWAIRDGRDAAEGIHAYAKAKAEAPVAVAAE,seq_e2a1e4ab03f3e788,nadph +fold1_WT_idx001734,test,O=C(O)C(=O)Cc1ccccc1,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,seq_0315d793f068a19d,"1,5-anhydro-d-fructose" +fold1_MD_idx001737,test,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,MNLSLSDLHRQVSRLVQQESGDCTGKLRGNVAANKETTFQGLTIASGARESEKVFAQTVLSHVANIVLTQEDTAKLLQSTVKHNLNNYELRSVGNGNSVLVSLRSDQMTLQDAKVLLEAALRQESGARGHVSSHSHSVLHAPGTPVREGLRSHLDPRTPPLPPRERPHTSGHHGAGEARATAPSTVSPYGPEARAELSSRLTTLRNTLAPATNDPRYLQACGGEKLNAFRDIQCCRQTAVRADLNANYIQVGNTRTIACQYPLQSQLESHFRMLAENRTPVLAVLASSSEIANQRFGMPDYFRQSGTYGSITVESKMTQQVGLGDGIMADMYTLTIREAGQKTISVPVVHVGNWPDQTAVSSEVTKALASLVDQTAETKRNMYESKGSSAVADDSKLRPVIHCRAGVGRTAQLIGAMCMNDSRNSQLSVEDMVSQMRVQRNGIMVQKDEQLDVLIKLAEGQGRPLLNS,seq_099b6af9b5404b80,l-homoserine +fold1_MD_idx001738,test,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,MNLSLSDLHRQVSRLVQQESGDCTGKLRGNVAANKETTFQGLTIASGARESEKVFAQTVLSHVANIVLTQEDTAKLLQSTVKHNLNNYELRSVGNGNSVLVSLRSDQMTLQDAKVLLEAALRQESGARGHVSSHSHSVLHAPGTPVREGLRSHLDPRTPPLPPRERPHTSGHHGAGEARATAPSTVSPYGPEARAELSSRLTTLRNTLAPATNDPRYLQACGGEKLNRFRDIQCCRQTAVRADLNANYIQVGNTRTIACQYPLQSQLESHFRMLAENRTPVLAVLASSSEIANQRFGMPDYFRQSGTYGSITVESKMTQQVGLGDGIMADMYTLTIREAGQKTISVPVVHVGNWPDQTAVSSEVTKALASLVDQTAETKRNMYESKGSSAVADDSKLRPVIHCRAGVGRTAQLIGAMCMNDSRNSQLSVEDMVSQMAVQRNGIMVQKDEQLDVLIKLAEGQGRPLLNS,seq_53ac39e9a027ed83,nadph +fold1_MD_idx001743,test,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,MNLSLSDLHRQVSRLVQQESGDCTGKLRGNVAANKETTFQGLTIASGARESEKVFAQTVLSHVANIVLTQEDTAKLLQSTVKHNLNNYELRSVGNGNSVLVSLRSDQMTLQDAKVLLEAALRQESGARGHVSSHSHSVLHAPGTPVREGLRSHLDPRTPPLPPRERPHTSGHHGAGEARATAPSTVSPYGPEARAELSSRLTTLRNTLAPATNDPRYLQACGGEKLNRFRDIQCCRQTAVRADLNANYIQVGNTRTIACQYPLQSQLESHFRMLAENRTPVLAVLASSSEIANQRFGMPDYFRQSGTYGSITVESKMTQQVGLGDGIMADMYTLTIREAGQKTISVPVVHVGNWPDQTAVSSEVTKALASLVDQTAETKRNMYESKGSSAVADDSKLRPVIHCRAGVGRTAQLIGAMCMNDSRNSQLSVEDMVSQMRVQRNGIMVEKDEQLDVLIKLAEGQGRPLLNS,seq_842963309a88cd0c,nad+ +fold1_MD_idx001760,test,CCOP(=O)(OCC)Oc1ccc([N+](=O)[O-])cc1,MQTRRVVLKSAAAAGTLLGGLAGCASVAGSIGTGDRINTVRGPITISEAGFTLTHEHICGSSAGFLRAWPEFFGSRKALAEKAVRGLRRARAAGVRTIVDVSTFDIGRDVSLLAEVSRAADVHIVAATGLWFDPPLSMRLRSVEELTQFFLREIQYGIEDTGIRAGIIKVATTGKATPFQELVLKAAARASLATGVPVTTHTAASQRDGEQQAAIFESEGLSPSRVCIGHSDDTDDLSYLTALAARGYLIGLDNIPHSAIGLEDNASASALLGIRSWQTRALLIKALIDQGYMKQILVSNDWLFGFSSYVTNIMDVMDRVNPDGMAFIPLRVIPFLREKGVPQETLAGITVTNPARFLSPTLRAS,seq_c657504b6f99a332,5alpha-androstane-3alpha-ol-17-one +fold1_MD_idx001767,test,CC(O)=N[C@@H]1[C@@H](O)C[C@](Oc2ccc3c(C)cc(=O)oc3c2)(C(=O)O)O[C@H]1C(O)[C@H](O)CO,MLPSTVQTLTLLLTSGGVLLSLYVSASLSYLLYSDVLLKFSSTKTTAPTMSLECTNASNAQTVNHSATKEMTFPPPEPEWTYPRLSCQGSTFQKALLISPHRFGEIKGNSAPLIIREPFVACGPKECRHFALTHYAAQPGGYYNGTRKERNKLRHLVSVKLGKIPTVENSIFHMAAWSGSACHDGREWTYIGVDGPDNDALVKIKYGEAYTDTYHSYAHNILRTQESACNCIGGDCYLMITDGSASGISKCRFLKIREGRIIKEILPTGRVEHTEECTCGFASNKTIECACRDNSYTAKRPFVKLNVETDTAEIRLMCTKTYLDTPRPDDGSIAGPCESNGDKWLGGIKGGFVHQRMASKIGRWYSRTMSKTNRMGMELYVKYDGDPWTDSDALTLSGVMVSIEEPGWYSFGFEIKDKKCDVPCIGIEMVHDGGKDTWHSAATAIYCLMGSGQLLWDTVTGVDMAL,seq_1ff96a354f569483,"5alpha-pregnan-3alpha,20alpha-diol" +fold1_WT_idx001774,test,N[C@H](CCC(=O)O)C(=O)O,MTPKIAIIGEGVIGCSTALQVAQAVPDARVTVLSDRPFEQTCSFGPAGLFRIDDIANREFGKSTFDWFAHLHRTEKGDKTGVKLLSGHIQSDSKERLEQQQKAYGDIVYNFRFLEKREILDLFPNPSEHCIHYTAFASEGNKYVPYLKFQCQARGVEFLHRKVRDLEELANEGYDVIVNCAGLSGGTLAGDDDSVYPIRGVVLDVEAHWHKHFNYKDFITFTIPKENSVVIGSVKQENRWDLEITDVDRKDILERYVALHPAMREPKILGEWSGLRPARKTIRIEKVEKKSEKSGKKYTVVHHYGHGGNGFTLGWGTAVEATKLVKSALNSSKL,seq_04ab2ca0a1865595,20alpha-hydroxy-5beta-pregnan-3-one +fold1_MD_idx001776,test,COc1ccc2c(c1)O[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N2O,MALLAAATLNPTTHLSLRSRAGRNSENLWLRSAASSQKSKGRFCNLTIRAGTPSKPAEPIGPVFTKLKPWQIPKRDWFDKDFLFGASTSAYQIEGAWNEDGKGPSTWDHFCHTYPERISDRTNGDVAANSYHLYEEDVKALKDMGMKVYRFSIAWSRILPDGTGKVNQAGIDYYNKLINSLIDNDIVPYVTIWHWDTPQALEDKYGGFLNRKIVDDYKQFAEVCFKNFGDRVKNWFTFNEPHTYCCFSYGEGIHAPGRCSPGMDCAVPKGDSLREPYTAGHHILLAHAEAVELFKACYNKHGDSKIGMAFDVMGYEPFQDSFLDDQARERSIDYNLGWFLEPVVRGDYPFSMRSLIGDRLPKFTKEEQEKLASSCDIMGLNYYTSRFSKHIDISSDFTPKLNTDDAYASSETKGSDGNDIGPITGTYWIYMYPKGLTDLLLIMKEKYGNPPIFITENGIADVDFDPTMTDPLDDWKRLDYLQRHISAVKDAIDQGADVRGHFTWGLIDNFEWSLGYSSRFGLVYIDKKDGNKRKLKKSAKWFAKFNSVPKRLLKTTNNNATVTVTSVSV,seq_e3065958d9876e07,nadp+ +fold1_WT_idx001790,test,N=C(N)NCCC[C@H](N)C(=O)O,MNVFFMFSLLFLAALGSCADDRNPLAECFQENDYEEFLEIARNGLKATSNPKHVVIVGAGMAGLSAAYVLAGAGHQVTVLEASERPGGRVRTYRNEEAGWYANLGPMRLPEKHRIVREYIRKFDLRLNEFSQENDNAWYFIKNIRKKVGEVKKDPGLLKYPVKPSEAGKSAGQLYEESLGKVVEELKRTNCSYILNKYDTYSTKEYLIKEGDLSPGAVDMIGDLLNEDSGYYVSFIESLKHDDIFAYEKRFDEIVDGMDKLPTAMYRDIQDKVHFNAQVIKIQQNDQKVTVVYETLSKETPSVTADYVIVCTTSRAVRLIKFNPPLLPKKAHALRSVHYRSGTKIFLTCTTKFWEDDGIHGGKSTTDLPSRFIYYPNHNFTNGVGVIIAYGIGDDANFFQALDFKDCADIVFNDLSLIHQLPKKDIQSFCYPSVIQKWSLDKYAMGGITTFTPYQFQHFSDPLTASQGRIYFAGEYTAQAHGWIDSTIKSGLRAARDVNLASENPSGIHLSNDNEL,seq_5d590e3bd8d30824,nadp+ +fold1_WT_idx001791,test,CCCC[C@H](N)C(=O)O,MNVFFMFSLLFLAALGSCADDRNPLAECFQENDYEEFLEIARNGLKATSNPKHVVIVGAGMAGLSAAYVLAGAGHQVTVLEASERPGGRVRTYRNEEAGWYANLGPMRLPEKHRIVREYIRKFDLRLNEFSQENDNAWYFIKNIRKKVGEVKKDPGLLKYPVKPSEAGKSAGQLYEESLGKVVEELKRTNCSYILNKYDTYSTKEYLIKEGDLSPGAVDMIGDLLNEDSGYYVSFIESLKHDDIFAYEKRFDEIVDGMDKLPTAMYRDIQDKVHFNAQVIKIQQNDQKVTVVYETLSKETPSVTADYVIVCTTSRAVRLIKFNPPLLPKKAHALRSVHYRSGTKIFLTCTTKFWEDDGIHGGKSTTDLPSRFIYYPNHNFTNGVGVIIAYGIGDDANFFQALDFKDCADIVFNDLSLIHQLPKKDIQSFCYPSVIQKWSLDKYAMGGITTFTPYQFQHFSDPLTASQGRIYFAGEYTAQAHGWIDSTIKSGLRAARDVNLASENPSGIHLSNDNEL,seq_5d590e3bd8d30824,nadp+ +fold1_MD_idx001793,test,O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,MAFPAGFGWAAATAAYQVEGGWDADGKGPCVWDTFTHQGGERVFKNQTGDVACGSYTLWEEDLKCIKQLGLTHYRFSLSWSRLLPDGTTGFINQKGIDYYNKIIDDLLKNGVTPIVTLYHFDLPQTLEDQGGWLSEAIIESFDKYAQFCFSTFGDRVKQWITINEANYLSVMSYDLGMFPPGIPHFGTGGYQAAHNLIKAHARSWHSYDSLFRKKQKGMVSLSLFAVWLEPADPNSVSDQEAAKRAITFHLDLFAKPIFIDGDYPEVVKSQIASMSQKQGYPSSRLPEFTEEEKKMIKGTADFFAVQYYTTRLIKYQENKKGELGILQDAEIEFFPDPSWKNVDWIYVVPWGVCKLLKYIKDTYNNPVIYITENGFPQSDPAPLDDTQRWEYFRQTFQELFKAIQLDKVNLQVYCAWSLLDNFEWNQGYSSRFGLFHVDFEDPARPRVPYTSAKEYAKIIRNNGLEAHL,seq_a028a72a1c1005a1,nadh +fold1_MD_idx001796,test,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,MAFPAGFGWAAATAAYQVEGGWDADGKGPCVWDTFTHQGGERVFKNQTGDVACGSYTLWEEDLKCIKQLGLTHYRFSLSWSRLLPDGTTGFINQKGIDYYNKIIDDLLKNGVTPIVTLYHFDLPQTLEDQGGWLSEAIIESFDKYAQFCFSTFGDRVKQWITINEANYLSVMSYDLGMFPPGIPHFGTGGYQAAHNLIKAHARSWHSYDSLFRKKQKGMVSLSLFAVWLEPADPNSVSDQEAAKRAITFHLDLFAKPIFIDGDYPEVVKSQIASMSQKQGYPSSRLPEFTEEEKKMIKGTADFFAVQYYTTRLIKYQENKKGELGILQDAEIEFFPDPSWKNVDWIYVVPWGVCKLLKYIKDTYNNPVIYITENGFPQSDPAPLDDTQRWEYFRQTFQELFKAIQLDKVNLQVYCAWSLLDNFEWNQGYSSRFGLFHVDFEDPARPRVPYTSAKEYAKIIRNNGLEAHL,seq_a028a72a1c1005a1,oxaloacetate +fold1_WT_idx001799,test,NCC[C@H](N)C(=O)O,MNDFLLLLLVLFLGVPRSENHVINLEECFQEPEYENWLATASHGLTKTLNPKKIVIVGAGISGLTAAKLFREAGHEVVILEASDRVGGRIKTHREDGWYVDVGPMRVPQTHRIVREYIKKFNISLNPFRQTDENAWYLIKHVRQKMSANNPENFGYQLNPNERGKSASQLFDETLDKVTDDCTLQKEKYDSFSTKEYLIKEGKLSTGAVEMIGDFLNEEAGFHNSFLISVMDHFLFLNNSFDEITGGFDQLPERFFKDMDSIVHLNSTVEKIVHINNKVTVFYEGLSTNMRLVADYVLITATARATRLIKFVPPLSIPKTRALRSLIYASATKIILVCTDKFWEKDGIHGGRSITDLPSRVIYYPNHDFTNGIGVLLASYTWYSDSEFYTTLSDEKCVDVVMDDLVEIHNVSKDYLKSVCGKHVVQKWALDQYSMGAFSTYTPYQITHYSQMLAQNEGRIYFAGEYTAHPHGWIETSMKSAIREAINIHNA,seq_4710f3e100504a6f,nad+ +fold1_MD_idx001810,test,OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,MTKEVCSNIGLWLLLTLLIGNYVVNLEASHHVYKRLTQSTNTKSPSVNQPYRTGFHFQPPKNWMNDPNGPMIYKGIYHLFYQWNPKGAVWGNIVWAHSTSTDLINWDPHPPAIFPSAPFDINGCWSGSATILPNGKPVILYTGIDPKNQQVQNIAEPKNLSDPYLREWKKSPLNPLMAPDAVNGINASSFRDPTTAWLGQDKKWRVIIGSKIHRRGLAITYTSKDFLKWEKSPEPLHYNDGSGMWECPDFFPVTRFGSNGVETSSFGEPNEILKHVLKISLDDTKHDYYTIGTYDRVKDKFVPDNGFKMDGTAPRYDYGKYYASKTFFDSAKNRRILWGWTNESSSVEDDVEKGWSGIQTIPRKIWLDRSGKQLIQWPVREVERLRTKQVKNLRNKVLKSGSRLEVYGVTAAQADVEVLFKVRDLEKADVIEPSWTDPQLICSKMNVSVKSGLGPFGLMVLASKNLEEYTSVYFRIFKARQNSNKYVVLMCSDQSRSSLKEDNDKTTYGAFVDINPHQPLSLRALIDHSVVESFGGKGRACITSRVYPKLAIGKSSHLFAFNYGYQSVDVLNLNAWSMNSAQIS,seq_629c214431abc50d,nad+ +fold1_WT_idx001811,test,N[C@@H](Cc1ccccc1)C(=O)O,DDRRSPLEECFQQNDYEEFLEIAKNGLKKTXNPKHVXV,seq_0c519c55a6579e94,nad+ +fold1_WT_idx001816,test,CSCC[C@H](N)C(=O)O,DDRRSPLEECFQQNDYEEFLEIARNSQLYQESLREDSSYHLSFIESLKSDALFSYEKKFWEADGIHGGKVINDLSLIHDLPKREIQALCYPSIKK,seq_5da46cfc3125af45,nadh +fold1_WT_idx001821,test,CC(C)C[C@H](N)C(=O)O,MNVFSIFSLVFLAAFGSCADDRRSALEECFREADYEEFLEIARNGLKKTSNPKHVVVVGAGMAGLSAAYVLAGAGHRVTLLEASDRVGGRVNTYRDEKEGWYVNMGPMRLPERHRIVRTYIAKFGLKLNEFFQENENAWYFIRNIRKRVWEVKKDPGVFKYPVKPSEEGKSASQLYRESLKKVIEELKRTNCSYILDKYDTYSTKEYLIKEGNLSRGAVDMIGDLLNEDSSYYLSFIESLKNDDLFSYEKRFDEISDGFDQLPKSMHQAIAEMVHLNAQVIKIQRDAEKVRVAYQTPAKTLSYVTADYVIVCATSRAVRRISFEPPLPPKKAHALRSIHYKSATKIFLTCTRKFWEADGIHGGKSTTDLPSRFIYYPNHNFTSGVGVIVAYVLADDSDFFQALDIKTSADIVINDLSLIHQLPKNEIQALCYPSLIKKWSLDKYTMGALTSFTPYQFQDYIETVAAPVGRIYFAGEYTATVHGWLDSTIKSGLTAARNVNRASQKPSRIHLINDNQL,seq_9de69bde1a0f7937,oxaloacetate +fold1_WT_idx001822,test,CC[C@H](C)[C@H](N)C(=O)O,MNVFSIFSLVFLAAFGSCADDRRSALEECFREADYEEFLEIARNGLKKTSNPKHVVVVGAGMAGLSAAYVLAGAGHRVTLLEASDRVGGRVNTYRDEKEGWYVNMGPMRLPERHRIVRTYIAKFGLKLNEFFQENENAWYFIRNIRKRVWEVKKDPGVFKYPVKPSEEGKSASQLYRESLKKVIEELKRTNCSYILDKYDTYSTKEYLIKEGNLSRGAVDMIGDLLNEDSSYYLSFIESLKNDDLFSYEKRFDEISDGFDQLPKSMHQAIAEMVHLNAQVIKIQRDAEKVRVAYQTPAKTLSYVTADYVIVCATSRAVRRISFEPPLPPKKAHALRSIHYKSATKIFLTCTRKFWEADGIHGGKSTTDLPSRFIYYPNHNFTSGVGVIVAYVLADDSDFFQALDIKTSADIVINDLSLIHQLPKNEIQALCYPSLIKKWSLDKYTMGALTSFTPYQFQDYIETVAAPVGRIYFAGEYTATVHGWLDSTIKSGLTAARNVNRASQKPSRIHLINDNQL,seq_9de69bde1a0f7937,oxaloacetate +fold1_WT_idx001827,test,N[C@@H](CC(=O)O)C(=O)O,MNVFSIFSLVFLAAFGSCADDRRSALEECFREADYEEFLEIARNGLKKTSNPKHVVVVGAGMAGLSAAYVLAGAGHRVTLLEASDRVGGRVNTYRDEKEGWYVNMGPMRLPERHRIVRTYIAKFGLKLNEFFQENENAWYFIRNIRKRVWEVKKDPGVFKYPVKPSEEGKSASQLYRESLKKVIEELKRTNCSYILDKYDTYSTKEYLIKEGNLSRGAVDMIGDLLNEDSSYYLSFIESLKNDDLFSYEKRFDEISDGFDQLPKSMHQAIAEMVHLNAQVIKIQRDAEKVRVAYQTPAKTLSYVTADYVIVCATSRAVRRISFEPPLPPKKAHALRSIHYKSATKIFLTCTRKFWEADGIHGGKSTTDLPSRFIYYPNHNFTSGVGVIVAYVLADDSDFFQALDIKTSADIVINDLSLIHQLPKNEIQALCYPSLIKKWSLDKYTMGALTSFTPYQFQDYIETVAAPVGRIYFAGEYTATVHGWLDSTIKSGLTAARNVNRASQKPSRIHLINDNQL,seq_9de69bde1a0f7937,deamino-nadh +fold1_WT_idx001828,test,NCCc1ccc(O)cc1,KFALFSVLTLLSFHAVFSFTPLHTQHPLDPITKEEFLAVQTIVQNKYPISNNKLAFHYIGVDDPEKDLVLKYETSPTLISIPRKIFVVAIINSQTHEILIDLTIKSIVSDNIHNGYGFPVLSAAEQFLAIDLPLKYPPFIASVNKRGLNISEIVCSSFTMGWFGEEKNSRTVRVDCFMKESTVNIYVRPITGITIVADLDLMKIVEYHDRDTEAVPTAENTEYQVSKQSPPFGPKQHSLTSHQPQGPGFQINGTSVSWANWKFHIGFDVRAGIVISLASIYDLEKHKSRRVLYKGYISELFVPYQDPTEEFYFKTFFDSGEFGFGLSTVSLIPNRDCPPHAQFIDTYIHSADGTPIFLENAICVFEQYGNIMWRHTETGIPNESIEESRTEVDLAIRTVVTVGNYDNVLDWEFKTSGWMKPSIALSGILEIKGTNIKHKDEIKEEIHGKLVSANSIGIYHDHFYIYYLDFDIDGTQNSFEKTSLKTVRIVDGGSKRKSYWTTETQTAKTESDAKITIGLAPAELVVVNPNIKTAVGNEVGYRLIPAIPAHPLLTEDDYPQIRGAFTNYNVWVTPYNRTEKWAGGLYVDHSRGDDTLAVWTKKNREIVNKDIVMWHVVGIHHVPAQEDFPIMPLLSTSFELRPTNFFERNPVLKTLPPRDFTWPGCSN,seq_9a2295e8985f0799,nadh +fold1_MD_idx001839,test,CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MKIGIIGAMEEEVTLLRDKIENRQTISLGGCEIYTGQLNGTEVALLKSGIGKVAAALGATLLLEHCKPDVIINTGSAGGLAPTLKVGDIVVSDEARYHDADVTAFGYEYGQLPGCPAGFKADDKLIAAAEACIAELNLNAVRGLIVSGDAFINGSVGLAKIRHNFPQAIAVEMEATAIAHVCHNFNVPFVVVRAIADVADQQSHLSFDEFLAVAAKQSSLMVESLVQKLAHG,seq_d97bf7e96645b376,oxaloacetate +fold1_WT_idx001841,test,N=C(O)CC[C@@H](N)C(=O)O,MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL,seq_090f564f2904021a,d-glucose +fold1_WT_idx001842,test,CSCC[C@@H](N)C(=O)O,MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL,seq_090f564f2904021a,scyllo-inositol +fold1_WT_idx001843,test,C[C@@H](N)C(=O)O,MRVCIIGAGVIGHSTAQSIYQHFHDRIAPLTIEVYADVFTPLTTSDGAAGLWQPYLYDKGNVQETKWNKETFQYLLSCLSSPDSVRMGIFLQSGYNLCTEPLPDPSFKDTVLGFRKLTQRELDMFPGYSFGWFNTALMVEGKTYLPWLMDWLRQRKVKFYQRKIGSFKELADIGADVIINCSGVRSGDLQPDPELQPGRGQIIKVDAPWLKHWILTHDSSSGVYNSPYIIPGSRLVTVGGVFQIGNWNLQNSSVDHKGIWEAACKLDPSLQHARIVEDWTGLRPARSKVRLERETIRSGPTSFEVIHNYGHGGFGLTIHRGCAEEAARLFGQILEQKGLLAHSKSRL,seq_ecc12a7da3835f32,scyllo-inositol +fold1_WT_idx001850,test,N[C@H](Cc1ccccc1)C(=O)O,MRVVVIGAGVIGLSTALCIHERYHSVLQPLDIKVYADRFTPLTTTDVAAGLWQPYLSDPNNPQEADWSQQTFDYLLSHVHSPNAENLGLFLISGYNLFHEAIPDPSWKDTVLGFRKLTPRELDMFPDYGYGWFHTSLILEGKNYLQWLTERLTERGVKFFQRKVESFEEVAREGADVIVNCTGVWAGALQRDPLLQPGRGQIMKVDAPWMKHFILTHDPERGIYNSPYIIPGTQTVTLGGIFQLGNWSELNNIQDHNTIWEGCCRLEPTLKNARIIGERTGFRPVRPQIRLEREQLRTGPSNTEVIHNYGHGGYGLTIHWGCALEAAKLFGRILEEKKLSRMPPSHL,seq_24d648ffae60e5c1,l-arabinose +fold1_MD_idx001852,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O,MKIGIIGAMEEEVTLLRDKIENRQTISLGGCEIYTGQLNGTEVALLKSGIGKVAAALGATLLLEHCKPDVIINTGSAGGLAPTLKVGDIVVSDEARYHDADVTAFGYEYGQLPGCPAGFKADDKLIAAAEACIAELNLNAVRGLIVSGDAFINGSVGLAKIRHNFPQAIAVEMEATAIAHVCHNFNVPFVVVRAISDVADQQSHLSADEFLAVAAKQSSLMVESLVQKLAHG,seq_e470fca957ce64ce,l-arabinose +fold1_WT_idx001854,test,N[C@H](Cc1cnc[nH]1)C(=O)O,MRVVVIGAGVIGLSTALCIHERYHSVLQPLDIKVYADRFTPLTTTDVAAGLWQPYLSDPNNPQEADWSQQTFDYLLSHVHSPNAENLGLFLISGYNLFHEAIPDPSWKDTVLGFRKLTPRELDMFPDYGYGWFHTSLILEGKNYLQWLTERLTERGVKFFQRKVESFEEVAREGADVIVNCTGVWAGALQRDPLLQPGRGQIMKVDAPWMKHFILTHDPERGIYNSPYIIPGTQTVTLGGIFQLGNWSELNNIQDHNTIWEGCCRLEPTLKNARIIGERTGFRPVRPQIRLEREQLRTGPSNTEVIHNYGHGGYGLTIHWGCALEAAKLFGRILEEKKLSRMPPSHL,seq_24d648ffae60e5c1,l-arabinose +fold1_WT_idx001860,test,O=C([O-])C1=NCCC1,MTALSPIPVFDAADTAALLAYPALLATLGQAVADYAAGEIVSPERLVVPLQAGGVMLSMPSSARDLATHKLVNVCPGNGARGLPTILGQVTAYDASTGEMRFALDGPTVTGRRTAAVTALGIQALHGAAPRDILLIGTGKQAANHAEALAAIFPEARLHVRGTSADSAAAFCAAHRAQAPRLVPLDGDAIPDAIDVVVTLTTSRTPVYREAAREGRLVVGVGAFTADAAEIDANTVRASRLVVDDPAGARHEAGDLIVAQVDWQHVASLADVLGGTFDRSGPLLFKSVGCAAWDLAACRTARDALAARRAG,seq_c3119e9fab5c2616,d-talose +fold1_WT_idx001869,test,O=C([O-])C1=NCCC1,MIRMTLDEVRELAVRILRRHAFSEAHVQAVADTLVAGERDECASHGIWRLLGCIATLKAGKVSADAEPELHDIAPGLLRVDAHGGFSQCAFRLGLPHLLEKARSQGIAAMAVNRCVHFSALWVEVEALTEAGLVALATTPSHAWVAPAGGRKPIFGTNPIAFGWPRPDGPPFVFDFATSAVARGEIQLHERAGKPIPLGWGVDEQGEPTTDASAALRGAMLTFGGHKGSALAAMVELLAGPLIGDLTSAESLAYDEGSRSSPYGGELLIAIDPRRMLGASAEEHLARAETLFEGIVEQGARLPSQRRFEARERSARDGVTIPEALHRELLALLE,seq_9503747856d0f963,l-malate +fold1_WT_idx001873,test,N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2,MERSSNEVSNPVAGNFVFPSNATFGMGDRVRKKSGAAWQGQIVGWYCTNLTPEGYAVESEAHPGSVQIYPVAALERIN,seq_ce03b8231782dd8a,l-malate +fold1_WT_idx001875,test,N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2,MMEQVCDVFDIYAICACCKVESKNEGKKNEVFNNYTFRGLGNKGVLPWKCNSLDMKYFRAVTTYVNESKYEKLKYKRCKYLNKETVDNVNDMPNSKKLQNVVVMGRTNWESIPKKFKPLSNRINVILSRTLKKEDFDEDVYIINKVEDLIVLLGKLNYYKCFIIGGSVVYQEFLEKKLIKKIYFTRINSTYECDVFFPEINENEYQIISVSDVYTSNNTTLDFIIYKKTNNKMLNEQNCIKGEEKNNDMPLKNDDKDTCHMKKLTEFYKNVDKYKINYENDDDDEEEDDFVYFNFNKEKEEKNKNSIHPNDFQIYNSLKYKYHPEYQYLNIIYDIMMNGNKQSDRTGVGVLSKFGYIMKFDLSQYFPLLTTKKLFLRGIIEELLWFIRGETNGNTLLNKNVRIWEANGTREFLDNRKLFHREVNDLGPIYGFQWRHFGAEYTNMYDNYENKGVDQLKNIINLIKNDPTSRRILLCAWNVKDLDQMALPPCHILCQFYVFDGKLSCIMYQRSCDLGLGVPFNIASYSIFTHMIAQVCNLQPAQFIHVLGNAHVYNNHIDSLKIQLNRIPYPFPTLKLNPDIKNIEDFTISDFTIQNYVHHEKISMDMAA,seq_4810858416816162,fumarate +fold1_WT_idx001879,test,CN(Cc1cnc2nc(=N)[nH]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,MDWQKSLTLIVALTLSRGIGLKNDLPWKLKSDMMFFSRVTSGLLVTRSTGQMNVVLMGRKTWESLPAHSRPLKNRINVVISRQEVLDLGGGAYHARSLDDALALLSQIYDSTSKIQLNRVFVIGGGELYKAAMEHSRLNRIIATVIHNEVDCDVFFPIDFRSSQSCLPWRKQDHSVLEAWVGSKVPQGKINENGFIYEFEMWIRDI,seq_6b56c466af71e36d,fumarate +fold1_WT_idx001882,test,N=c1nc(O)c2nc(CNc3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,MTAFLWAQDRDGLIGKDGHLPWHLPDDLHYFRAQTVGKIMVVGRRTYESFPKRPLPERTNVVLTHQEDYQAQGAVVVHDVAAVFAYAKQHPDQELVIAGGAQIFTAFKDDVDTLLVTRLAGSFEGDTKMIPLNWDDFTKVSSRTVEDTNPALTHTYEVWQKKA,seq_1fce9521d5f2ffc5,fumarate +fold1_MD_idx001884,test,O=C([O-])C1=C(C[n+]2ccccc2)CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12,MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGDCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGSMLKDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP,seq_99fa9bb63e19453e,mg2+ +fold1_MD_idx001890,test,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12,MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGNCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGCMLKDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP,seq_3ec8577bd4ca2071,nad+ +fold1_MD_idx001891,test,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12,MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGDCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGCMLRDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP,seq_ecf3a2cac003a717,nad+ +fold1_MD_idx001899,test,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12,MKKNTLLKVGLCVGLLGTIQFVSTISSVQASQKVEKTVIKNETGTISISQLNKNVWVHTELGSFNGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFQKRVTDVIITHAHAERIGGIKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQTVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYNILVGGCLVKSTSAKDLGNVADAYVNEWSTSIENVLKRYRNINAVVPGHGEVGDKGLLLHTLDLLK,seq_b8adef0914c13270,nad+ +fold1_MD_idx001905,test,[Zn+2],MKKNTLLKVGLCVGLLGTIQFVSTISSVQASQKVEKTVIKNETGTISISQLNKNVWVHTELGSFNGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFQKRVTDVIITSAHADRIGGIKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQTVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYNILVGGCLVKSTSAKDLGNVADAYVNEWSTSIENVLKRYRNINAVVPGHGEVGDKGLLLHTLDLLK,seq_549ad7189544782a,l-malate +fold1_WT_idx001916,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MKIISAEQVHQNLNFEELIPLLKQSFSRPFSMPQRQVYSLAPEQSENHDAFALLPSWNEEVIGNKAFTYFPDNAKKHDLPGLFSKIMLFKRQTGEPLALVDGTSVTYWRTAAISALASQLLSRKNSQHLMLFGTGNLASYLVKAHLTVRDIKQVTLWGRNAKKVSKLIADFSILYPAVTFKTSVDVNAEVASADIICCATGAKTPLFDGNSVSAGCHIDCLGNHMTDARECDTTTILRARVFVDSLTNTLNEAGELLIPMAEDAFNKDEIVGELADMCKTPSMLRQSSDEITLFKSVGTAISDLVAAHSVVEKLAD,seq_73706a378b3b18fa,"erythro-2,3-butanediol" +fold1_WT_idx001918,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MKIISAEQVHQNLNFEELIPLLKQSFSRPFSMPQRQVYSLAPEQSENHDAFALLPSWNEEVIGNKAFTYFPDNAKKHDLPGLFSKIMLFKRQTGEPLALVDGTSVTYWRTAAISALASQLLSRKNSQHLMLFGTGNLASYLVKAHLTVRDIKQVTLWGRNAKKVSKLIADFSILYPAVTFKTSVDVNAEVASADIICCATGAKTPLFDGNSVSAGCHIDCLGNHMTDARECDTTTILRARVFVDSLTNTLNEAGELLIPMAEDAFNKDEIVGELADMCKTPSMLRQSSDEITLFKSVGTAISDLVAAHSVVEKLAD,seq_73706a378b3b18fa,nadp+ +fold1_WT_idx001920,test,N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21,MPSAQIIDGKAIAAAIRSELKDKVAALRELYGGRVPGLASIIVGQRMDSKKYVQLKHKAAAEVGMASFNVELPEDISQEVLEVNVEKLNNDPNCHGIIVQLPLPKHLNENRAIEKIHPHKDADALLPVNVGLLHYKGREPPFTPCTAKGVIVLLKRCGIEMAGKRAVVLGRSNIVGAPVAALLMKENATVTIVHSGTSTEDMIDYLRTADIVIAAMGQPGYVKGEWIKEGAAVVDVGTTPVPDPSRKDGYRLVGDVCFEEAAARAAWISPVPGGVGPMTIAMLLENTLEAFKAALGVS,seq_bf0d8125f2333d0e,nadp+ +fold1_MD_idx001922,test,N=C(N)NCCC[C@H](N)C(=O)O,MSSKPKPIEIIGAPFSKGQPRGGVEKGPAALRKAGLVEKLKETEYNVRDHGDLAFVDVPNDSPFQIVKNPRSVGKANEQLAAVVAETQKNGTISVVLGGDESMAIGSISGHARVHPDLCVIWVDAHTDINTPLTTSSGNLHGQPVAFLLKELKGKFPDVPGFSWVTPCISAKDIVYIGLRDVDPGEHYIIKTLGIKYFSMTEVDKLGIGKVMEETFSYLLGRKKRPIHLSFDVDGLDPVFTPATGTPVVGGLSYREGLYITEEIYKTGLLSGLDIMEVNPTLGKTPEEVTRTVNTAVALTLSCFGTKREGNHKPETDYLKPPK,seq_f170ae0d711af4a3,nadp+ +fold1_MD_idx001926,test,[Mn+2],MSSKPKPIEIIGAPFSKGQPRGGVEKGPAALRKAGLVEKLKETEYNVRDHGDLAFVDVPNDSPFQIVKNPRSVGKANEQLAAVVAETQKNGTISVVLGGDHSMAIGSISGHARVHPDLCVIWVDAHTDINTPLTTSSGNLAGQPVAFLLKELKGKFPDVPGFSWVTPCISAKDIVYIGLRDVDPGEHYIIKTLGIKYFSMTEVDKLGIGKVMEETFSYLLGRKKRPIHLSFDVDGLDPVFTPATGTPVVGGLSYREGLYITEEIYKTGLLSGLDIMEVNPTLGKTPEEVTRTVNTAVALTLSCFGTKREGNHKPETDYLKPPK,seq_f0523ae148b7d2d0,nadp+ +fold1_WT_idx001930,test,O=C(O)CCCC(=O)O,MAAVTLHLRAETKPLEARAALTPTTVKKLIAKGFKIYVEDSPQSTFNINEYRQAGAIIVPAGSWKTAPRDRIIIGLKEMPETDTFPLVHEHIQFAHCYKDQAGWQNVLMRFIKGHGTLYDLEFLENDQGRRVAAFGFYAGFAGAALGVRDWAFKQTHSDDEDLPAVSPYPNEKALVKDVTKDYKEALATGARKPTVLIIGALGRCGSGAIDLLHKVGIPDANILKWDIKETSRGGPFDEIPQADIFINCIYLSKPIAPFTNMEKLNNPNRRLRTVVDVSADTTNPHNPIPIYTVATVFNKPTVLVPTTAGPKLSVISIDHLPSLLPREASEFFSHDLLPSLELLPQRKTAPVWVRAKKLFDRHCARVKRSSRL,seq_27827d20d57e10f3,nadp+ +fold1_MD_idx001936,test,N=C(N)NCCC[C@H](N)C(=O)O,MSTEKTKLGVHSEAGKLRKVMVCSPGLAHQRLTPSNCDELLFDDVIWVNQAKRDHFDFVTKMRERGIDVLEMHNLLTETIQNPEALKWILDRKITADSVGLGLTSELRSWLESLEPRKLAEYLIGGVAADDLPASEGANILKMYREYLGHSSFLLPPLPNTQFTRDTTCWIYGGVTLNPMYWPARRQETLLTTAIYKFHPEFANAEFEIWYGDPDKDHGSSTLEGGDVMPIGNGVVLIGMGELSSRQAIGQVAQSLFAKGAAERVIVAGLPKSRAAMHLDTVFSFCDRDLVTVFPEVVKEIVPFSLRPDPSSPYGMNIRREEKTFLEVVAESLGLKKLRVVETGGNSFAAEREQWDDGNNVVCLEPGVVVGYDRNTYTNTLLRKAGVEVITISASELGRGRGGGHCMTCPIVRDPIDY,seq_9703222cbf4efcbe,nadp+ +fold1_WT_idx001951,test,CC1=CC(=O)c2ccccc2C1=O,MSKLISDAIAAEDASKWNTSYELYPPRSEKAEEDMMKVLVPNFMHQSPVFLDLTWGAGGRTSGTTMRLCKDLQHAHPDTPINMHITCTNTPKGLIKETLEFAKTHGIRNILALRGDPPSGEEFQVDPDGFACARDLVRYIRDTYGDYFCVSVAGYPEGHPSRIAENGTISHEDHQKELEYLKEKVDAGASFIITQLFYDASLYVKFVKRCREVGITVPILAGLLPITTYAGFVRMVSLCKTSVPSDVKKRVEELKENPDGLKEYGVEQCVQMIECIRASGLDYHHLHFYTLNNSAQIFKILKRLNALVE,seq_ec21a14588c98748,nadp+ +fold1_MD_idx001953,test,CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MNCKNMDTSYEIINYLTKDELDIDLSCMDKKERYKIWKRLPKCELHCHLDVCFSVDFFLNVIRKYNIQPNMSDEEIIDYYLFSKPGKSLDEFVEKALRLTDIYIDYTVVEDLAKHAVFNKYKEGVVLMEFRYSPSFMSFKHNLDKDLIHEAIVKGLNEAVALLEYKIQVGLLCIGDGGLSHERMKEAAEFCIKHKKDFVGYDHAGHEVDLKPFKDIFDNIREEGISLSVHAGEDVSIPNLNSLYTAINLLHVKRIGHGIRVSESQELIDLVKEKDILLEVCPISNVLLNNVKSMDTHPIRMLYDAGVKVSVNSDDPGMFLTNITDNYEELYTHLNFTLADFMKMNLWAVQKSFVDPDIKNKIISKYF,seq_7721c48d6675c4d1,nadp+ +fold1_MD_idx001964,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)C=O)[C@@H](O)[C@H]1O,MGRVYYGGVERTYLYRGRILNLALEGRYEIVEHKPAVAVIALREGRMLFVRQMRPAVGLAPLEIPAGLIEPGEDPLEAARRELAEETGLSGDLTYLFSYFVSPGFTDEKTHVFLAENLKEVEAHPDEDQAIEVVWMRPEEALERHQRGEVEFSATGLVGVLYYHAFLRGR,seq_336a182dc76bb56d,nadp+ +fold1_MD_idx001967,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)C=O)[C@@H](O)[C@H]1O,MGRVYYGGVERTYLYRGRILNLALEGQYEIVEHKPAVAVIALREGRMLFVRQMRPAVGLAPLEIPAGLIEPGEDPLEAARRELAEETGLSGDLTYLFSYFVSPGFTDEKTHVFLAENLKEVEAHPDEDEAIEVVWMRPEEALERHQRGEVEFSATGLVGVLYYHAFLRGR,seq_9f74c51d98684558,nadp+ +fold1_WT_idx001971,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MKVVVVGCTHAGTSAVKSILANHPEAEVTVYERNDNISFLSCGIALYVGGVVKNAADLFYSNPEELASLGATVKMEHNVEEINVDDKTVTAKNLQTGATETVSYDKLVMTTGSWPIIPPIPGIDAENILLCKNYSQANVIIEKAKDAKRVVVVGGGYIGIELVEAFVESGKQVTLVDGLDRILNKYLDKPFTDVLEKELVDRGVNLALGENVQQFVADEQGKVAKVITPSQEFEADMVIMCVGFRPNTELLKDKVDMLPNGAIEVNEYMQTSNPDIFAAGDSAVVHYNPSQTKNYIPLATNAVRQGMLVGRNLTEQKLAYRGTQGTSGLYLFGWKIGSTGVTKESAKLNGLDVEATVFEDNYRPEFMPTTEKVLMELVYEKGTQRIVGGQLMSKYDITQSANTLSLAVQNKMTVEDLAISDFFFQPHFDRPWNYLNLLAQAALENM,seq_2e65e17a836e9c00,nadp+ +fold1_WT_idx001983,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MPKIVVVGAVAGGATCASQIRRLDKESDIIIFEKDRDMSFANCALPYVIGEVVEDRRYALAYTPEKFYDRKQITVKTYHEVIAINDERQTVSVLNRKTNEQFEESYDKLILSPGASANSLGFESDITFTLRNLEDTDAIDQFIKANQVDKVLVVGAGYVSLEVLENLNERGLHPTLIHRSDKINKLMDADMNQPILDELDKREIPYRLNEEINAINGNEITFKSGKVEHYDMIIEGVGTHPNSKFIESSNIKLDRKGFIPVNDKFETNVPNIYAIGDIATSHYRHVDLPASVPLAWGAHRAASIVAEQIAGNDTIEFKGFLGNNIVKFFDYTFASVGVKPNELKQFDYKMVEVTQGAHANYYPGNSPLHLRVYYDTSNRQILRAAAVGKEGADKRIDVLSMAMMNQLTVDELTEFEVAYAPPYSHPKDLINMIGYKAK,seq_12e05ef932e4615c,l-malate +fold1_WT_idx001987,test,[Cr+6],MKTYDLIVIGTGPGGYPAAIRGAQLGLKVLAVEAAEVGGVCLNVGCIPTKALLHAAETVHHLKGAEGFGLKAKPELDLKKLGAWRDGVVKKLTGGVAGLLKGNKVELLRGFARFKGPREIEVNGETYGAQSFIIATGSEPMPLKGFPFGEDVWDSTRALRVEEGIPKRLLVIGGGAVGLELGQIYHRLGSEVTLIEYMPEILPAGDRETAALLRKALEKEGLKVRTGTKAVGYEKKQDGLHVLLEAAQGGSQEEIVVDKILVAVGRRPRTEGLGLEKAGVKVDERGFIQVNARMETSAPGVYAIGDVARPPLLAHKAMKEGLVAAENAAGKNALFDFQVPSVVYTGPEWAGVGLTEEEARKAGYNVKVGKFPFSASGRALTLGGAEGLIKVVGDAETDLLLGVFVVGPQAGELIAEATLALEMGATVSDLGLTIHPHPTLSEGLMEAAEALHKQAIHILNR,seq_b1d0b75ff7017954,l-malate +fold1_WT_idx001992,test,N=C(O)CCCCC(S)CCS,MAMANLARRKGYSLLSSETLRYSFSLRSRAFASGSDENDVVIIGGGPGGYVAAIKAAQLGFKTTCIEKRGALGGTCLNVGCIPSKALLHSSHMYHEAKHSFANHGVKVSNVEIDLAAMMGQKDKAVSNLTRGIEGLFKKNKVTYVKGYGKFVSPSEISVDTIEGENTVVKGKHIIIATGSDVKSLPGVTIDEKKIVSSTGALALSEIPKKLVVIGAGYIGLEMGSVWGRIGSEVTVVEFASEIVPTMDAEIRKQFQRSLEKQGMKFKLKTKVVGVDTSGDGVKLTVEPSAGGEQTIIEADVVLVSAGRTPFTSGLNLDKIGVETDKLGRILVNERFSTNVSGVYAIGDVIPGPMLAHKAEEDGVACVEYLAGKVGHVDYDKVPGVVYTNPEVASVGKTEEQVKETGVEYRVGKFPFMANSRAKAIDNAEGLVKIIAEKETDKILGVHIMAPNAGELIHEAAIALQYDASSEDIARVCHAHPTMSEAIKEAAMATYDKPIHI,seq_d36127faf898f316,l-malate +fold1_WT_idx001993,test,O=C(O)CCC(=O)C(=O)O,MQSWSRVYCSLAKRGHFNRISHGLQGLSAVPLRTYADQPIDADVTVIGSGPGGYVAAIKAAQLGFKTVCIEKNETLGGTCLNVGCIPSKALLNNSHYYHMAHGKDFASRGIEMSEVRLNLDKMMEQKSTAVKALTGGIAHLFKQNKVVHVNGYGKITGKNQVTATKADGGTQVIDTKNILIATGSEVTPFPGITIDEDTIVSSTGALSLKKVPEKMVVIGAGVIGVELGSVWQRLGADVTAVEFLGHVGGVGIDMEISKNFQRILQKQGFKFKLNTKVTGATKKSDGKIDVSIEAASGGKAEVITCDVLLVCIGRRPFTKNLGLEELGIELDPRGRIPVNTRFQTKIPNIYAIGDVVAGPMLAHKAEDEGIICVEGMAGGAVHIDYNCVPSVIYTHPEVAWVGKSEEQLKEEGIEYKVGKFPFAANSRAKTNADTDGMVKILGQKSTDRVLGAHILGPGAGEMVNEAALALEYGASCEDIARVCHAHPTLSEAFREANLAASFGKSINF,seq_ed87fd2b20567f5f,l-malate +fold1_WT_idx001994,test,O=C(O)CCC(=O)C(=O)O,MLSRSRCVSRAFSRSLSAFQKGNCPLGRRSLPGVSLCQGPGYPNSRKVVINNSVFSVRFFRTTAVCKDDLVTVKTPAFAESVTEGDVRWEKAVGDTVAEDEVVCEIETDKTSVQVPSPANGVIEALLVPDGGKVEGGTPLFTLRKTGAAPAKAKPAEAPAAAAPKAEPTAAAVPPPAAPIPTQMPPVPSPSQPPSGKPVSAVKPTVAPPLAEPGAGKGLRSEHREKMNRMRQRIAQRLKEAQNTCAMLTTFNEIDMSNIQEMRARHKEAFLKKHNLKLGFMSAFVKASAFALQEQPVVNAVIDDTTKEVVYRDYIDISVAVATPRGLVVPVIRNVEAMNFADIERTITELGEKARKNELAIEDMDGGTFTISNGGVFGSLFGTPIINPPQSAILGMHGIFDRPVAIGGKVEVRPMMYVALTYDHRLIDGREAVTFLRKIKAAVEDPRVLLLDL,seq_9592d47131c1fddc,l-malate +fold1_WT_idx002000,test,CSS(C)(=O)=O,MCKDKNEKKNYEHVNANEKNGYLASEKNELTKNKVEEHTYDYDYVVIGGGPGGMASAKEAAAHGARVLLFDYVKPSSQGTKWGIGGTCVNVGCVPKKLMHYAGHMGSIFKLDSKAYGWKFDNLKHDWKKLVTTVQSHIRSLNFSYMTGLRSSKVKYINGLAKLKDKNTVSYYLKGDLSKEETVTGKYILIATGCRPHIPDDVEGAKELSITSDDIFSLKKDPGKTLVVGASYVALECSGFLNSLGYDVTVAVRSIVLRGFDQQCAVKVKLYMEEQGVMFKNGILPKKLTKMDDKILVEFSDKTSELYDTVLYAIGRKGDIDGLNLESLNMNVNKSNNKIIADHLSCTNIPSIFAVGDVAENVPELAPVAIKAGEILARRLFKDSDEIMDYSYIPTSIYTPIEYGACGYSEEKAYELYGKSNVEVFLQEFNNLEISAVHRQKHIRAQKDEYDLDVSSTCLAKLVCLKNEDNRVIGFHYVGPNAGEVTQGMALALRLKVKKKDFDNCIGIHPTDAESFMNLFVTISSGLSYAAKGGCGGGKCG,seq_e1a3188d9131da14,l-malate +fold1_MD_idx002001,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MAELSEQVQNLSINDNNENGYVPPHLRGKPRSARNNSSNYNNNNGGYNGGRGGGSFFSNNRRGGYGNGGFFGGNNGGSRSNGRSGGRWIDGKHVPAPRNEKAEIAIFGVPEDPNFQSSGINFDNYDDIPVDASGKDVPEPITEFTSPPLDGLLLENIKLARFTKPAPVQKYSVPIVANGRDLMACAQTGSGKTGGFLFPVLSESFKTGPSPQPESQGSFYQRKAYPTAVIMAPTRELATQIFDEAKKFTYRSWVKACVVYGGSPIGNQLREIERGCDLLVATPGRLNDLLERGKISLANVKYLVLDEADRMLDMGFEPQIRHIVEDCDMTPVGERQTLMFSATFPADIQHLARDFLSDYIFLSVGRVGSTSENITQKVLYVENQDKKSALLDLLSASTDGLTLIFVETKRMADQLTDFLIMQNFRATAIHGDRTQSERERALAAFRSGAATLLVATAVAARGLDIPNVTHVINYDLPSDVDDYVHRIGRTGRAGNTGLATAFFNSENSNIVKGLHEILTEANQEVPSFLKDAMMSAPGSRSNSRRGGFGRNNNRDYRKAGGASAGGWGSSRSRDNSFRGGSGWGSDSKSSGWGNSGGSNNSSWW,seq_3f614bfb4dd323dc,l-malate +fold1_WT_idx002006,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MNSFLFSGGNMYDLIIIGGGPAGLAAGIYAVRFGLDTLVLEKSEISGQISMSDIVENYPGFPSISGLELMEKYRTHAQEVGVKTKITEVLSVRTEGAKKIVSTDSGDLEAKTLIIATGANPKHLGVPGEKEFISKGVSYCAICDGPFFKNKTVVVVGGGNSAVTDALLLSKVAQNVYLIHRRDRLKAAKVLQDRALATPNIEFILNTLVQEIAGSREGVKKVEKVILQDLNSKESRELSTNGVFIYVGIQPNTEFVNVEKNNEGFIITNRWMETSEKGIYAAGDCRDTPIWQLVAAVRDGAIAATAANEYIESLK,seq_091a5222b4d77902,l-malate +fold1_MD_idx002006,test,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MPMLLPHPHQHFLKGLLRAPFRCYHFIFHSSTHLGSGIPCAQPFNSLGLHCTKWMLLSDGLKRKLCVQTTLKDHTEGLSDKEQRFVDKLYTGLIQGQRACLAEAITLVESTHSRKKELAQVLLQKVLLYHREQEQSNKGKPLAFRVGLSGPPGAGKSTFIEYFGKMLTERGHKLSVLAVDPSSCTSGRSLLGDKTRMTELSRDMNAYIRPSPTRGTLGGVTRTTNEAILLCEGAGYDIILIETVGVGQSEFAVADMVDMFVLLLPPAGGDELQGIKRGIIEMADLVAVTKSDGDLIVPARRIQAEYVSALKLLRKRSQVWKPKVIRISARSGEGISEMWDKMKDFQDLMLASGELTAKRRKQQKVWMWNLIQESVLEHFRTHPTVREQIPLLEQKVLIGALSPGLAADFLLKAFKSRD,seq_f9d6764a07e80fca,l-malate +fold1_MD_idx002009,test,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MPMLLPHPHQHFLKGLLRAPFRCYHFIFHSSTHLGSGIPCAQPFNSLGLHCTKWMLLSDGLKRKLCVQTTLKDHTEGLSDKEQRFVDKLYTGLIQGQRACLAEAITLVESTHSRKKELAQVLLQKVLLYHREQEQSNKGKPLAFRVGLSGPPGAGKSTFIEYFGKMLTERGHKLSVLAVDPSSCTSGGSLLGDKTRMTELSRDMNAYIRPSPTRGTLGGVTRTTNEAILLCEGAGYDIILIENVGVGQSEFAVADMVDMFVLLLPPAGGDELQGIKRGIIEMADLVAVTKSDGDLIVPARRIQAEYVSALKLLRKRSQVWKPKVIRISARSGEGISEMWDKMKDFQDLMLASGELTAKRRKQQKVWMWNLIQESVLEHFRTHPTVREQIPLLEQKVLIGALSPGLAADFLLKAFKSRD,seq_587e309dec165a1d,l-malate +fold1_WT_idx002013,test,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MIWRRAALAGTRLVWSRSGSAGWLDRAAGAAGAAAAAASGMESNTSSSLENLATAPVNQIQETISDNCVVIFSKTSCSYCTMAKKLFHDMNVNYKVVELDLLEYGNQFQDALYKMTGERTVPRIFVNGTFIGGATDTHRLHKEGKLLPLVHQCYLKKSKRKEFQ,seq_ccb4dceccea7e015,l-malate +fold1_MD_idx002017,test,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccc(Cl)cc1,MYEAIGHRVEDGVAEITIKLPRHRNALSVKAMQEVTDALNRAEEDDSVGAVMITGAEDAFCAGFYLREIPLDKGVAGVRDHFRIGALWWHQMIHKIIRVKRPVLAAINGVAASGGLGISLASDMAICADSAKFVCAWHTIGIGNDTATSYSLARIVGMRRAMELMLTNRTLYPEEAKDWGLVSRVYPKDDFREVAWKVARELAAAPTHLQVMAKERFHAGWMQPVEECTEFEIQNVIASVTHPHFMPCLTEFLDGHRADRPQVELPAGV,seq_fc7c803816d6fd38,l-malate +fold1_MD_idx002028,test,NCCCC[C@H](N)C(=O)O,MAGQTIIVSGLNPAAILQSTIGGGASPTAAAAENGTRKVIPLSRDALQDFMLSIITQKLQDEKQPFYVLDLGEVVSLMDQWKSSLPNIRPFYAVACNPEPSFLSILSAMGSNFDCASRAEIEYVLALGISPDRIVFANPCKPESDIIFAAKVGVNLTTYDSEDEVYKIRKHHPKSELLPRIKPMFDGNARCPMGPKYGALPEEVEPLLRAAQAARLTVSGVSFHIGSGDADSNAYLGAIAAAKEVFETAAKLGMSKMTVLDVGGGFTSGHQFTTAAVAVKSALKQHFDDEPELTIIAEPGRFFAETAFTLATTVIGKRVRGELREYWINDGLYGSMNCVLYDHATVNATPLAVLSNRTNVTCGGSKTFPTTVFGPTCDALDTVLRDYQLPELQVNDWLVFPNMGAYTKAAGSNFNGFNTSTIVTHLAYTYPS,seq_e0fccbe342d8b279,nadp+ +fold1_WT_idx002035,test,CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C,MQKKKKNRNEVVLCSAEGTGGCSRLAAMDLASNLGGKIDKAEVLSAVQKYEKYHVCYGGQEEERKANYTDMVNKYYDLVTSFYEFGWGESFHFAPRWKGESLRESIKRHEHFLPLQLGLKPGQKVLDVGCGIGGPLREISRFSSTSITGLNNNEYQITRGKELNRIAGVDKTCNFVKADFMKMPFPDNSFDAVYAIEATCHAPDAYGCYKEIFRVLKPGQYFAAYEWCMTDSFDPQNPEHQKIKAEIEIGDGLPDIRLTAKCLEALKQAGFEVIWEKDLAVDSPLPWYLPLDKSHFSLSSFRLTAVGRLFTKNMVKVLEYVGLAPKGSLRVQDFLEKAAEGLVEGGKREIFTPMYFFLARKPDLDRN,seq_ea92f7194dd1a144,nadp+ +fold1_WT_idx002047,test,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MAEEQQNSDQSNGGNVIPTPEEVATFLHKTVEEGGWEKCWEEEITPWDQGRATPLIVHLVDTSSLPLGRALVPGCGGGHDVVAMASPERFVVGLDISESALAKANETYGSSPKAEYFSFVKEDVFTWRPTELFDLIFDYVFFCAIEPEMRPAWAKSMYELLKPDGELITLMYPITDHVGGPPYKVDVSTFEEVLVPIGFKAVSVEENPHAIPTRKGKEKLGRWKKIN,seq_ffc487531dc207e9,mn2+ +fold1_MD_idx002061,test,O=C(O)c1ccccc1NCC(=O)[C@H](O)[C@H](O)COP(=O)(O)O,MPRYLKGWLKDVVQLSLRRPSFRASRQRPIISLNERILEFNKRNITAIIAEYKRKSPSGLDVERDPIEYSKFMERYAVGLSILTEEKYFNGSYETLRKIASSVSIPILMKDFIVKESQIDDAYNLGADTVLLIVKILTERELESLLEYARSYGMEPLIEINDENDLDIALRIGARFIGINSRDLETLEINKENQRKLISMIPSNVVKVAESGISERNEIEELRKLGVNAFLIGSSQMRNPEKIKEFIL,seq_84415e420d1ee7e3,d-ribulose 5-phosphate +fold1_MD_idx002062,test,O=C(O)c1ccccc1NCC(=O)[C@H](O)[C@H](O)COP(=O)(O)O,MPRYLKGWLKDVVQLSLRRPSFRASRQRPIISLNERILEFNKRNITAIIAEYKRKSPSGLDVERDPIEYSKFMERYAVGLSILTEEKYFNGSYETLRKIASSVSIPILMKDFIVKESQIDDAYNLGADTVLLIVKILTERELESLLEYARSYGMEPLIEINDENDLDIALRIGARFIGINSRDLETLEINKENQRKLISMIPSNVVKVAESGISERNEIEELRKLGVNAFLIGSSLMRNPEKIKESIL,seq_2986db8135492c11,nadph +fold1_MD_idx002067,test,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MALSAIGFEGYEKRLEVTFFEPSIFQDSKGLGLRALTKSQLDEILTPAACTIVSSLSNDQLDSYVLSESSFFVYPYKVIIATCGTTKLLLSIPPLLKLAGELSLSVKSVKYTRGSFLCPGGQPFPHRSFSEEVSVLDGHFTQLGLNSVAYLMGNDDETKKWHVYAASAQDSSNCNNNVYTLEMCMTGLDREKAAVFYKDEADKTGSMTDNSGIRKILPKSEICDFEFEPCGYSMNSIEGDAISTIHVTPEDGFSYASFEAVGYDFNTLDLSQLVTRVLSCFEPKQFSVAVHSSVGANSYKPEITVDLEDYGCRERTFESLGEESGTVMYQTFEKLGKYCGSPRSTLKCEWSSNNSCSSEDEKDEGI,seq_333c866858cbcf24,isocitrate +fold1_MD_idx002068,test,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MALSAIGFEGYEKRLEVTFFEPSIFQDSKGLGLRALTKSQLDEILTPAACTIVSSLSNDQLDSYVLSESSFFVYPYKVIIKTAGTTKLLLSIPPLLKLAGELSLSVKSVKYTRGSFLCPGGQPFPHRSFSEEVSVLDGHFTQLGLNSVAYLMGNDDETKKWHVYAASAQDSSNCNNNVYTLEMCMTGLDREKAAVFYKDEADKTGSMTDNSGIRKILPKSEICDFEFEPCGYSMNSIEGDAISTIHVTPEDGFSYASFEAVGYDFNTLDLSQLVTRVLSCFEPKQFSVAVHSSVGANSYKPEITVDLEDYGCRERTFESLGEESGTVMYQTFEKLGKYCGSPRSTLKCEWSSNNSCSSEDEKDEGI,seq_1432e8a5acaa5ab2,isocitrate +fold1_MD_idx002069,test,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MALSAIGFEGYEKRLEVTFFEPSIFQDSKGLGLRALTKSQLDEILTPAACTIVSSLSNDQLDSYVLSESSFFVYPYKVIIKTCGTTKLLLSIPPLLKLAGELSLSVKSVKYTRGSFLCPGGQPFPHRSFSEEVSVLDGHFTQLGLNSVAYLMGNDDETKKWHVYAASAQDSSNCNNNVYTLEMCMTGLDREKAAVFYKDEADKTGSMTDNSGIRKILPKSEICDFEFEPAGYSMNSIEGDAISTIHVTPEDGFSYASFEAVGYDFNTLDLSQLVTRVLSCFEPKQFSVAVHSSVGANSYKPEITVDLEDYGCRERTFESLGEESGTVMYQTFEKLGKYCGSPRSTLKCEWSSNNSCSSEDEKDEGI,seq_5cd3755ccacc93ae,isocitrate +fold1_WT_idx002070,test,NCC(O)c1ccccc1,MSGADRSPNAGAAPDSAPGQAAVASAYQRFEPRAYLRNNYAPPRGDLCNPNGVGPWKLRCLAQTFATGEVSGRTLIDIGSGPTVYQLLSACSHFEDITMTDFLEVNRQELGRWLQEEPGAFNWSMYSQHACLIEGKGECWQDKERQLRARVKRVLPIDVHQPQPLGAGSPAPLPADALVSAFCLEAVSPDLASFQRALDHITTLLRPGGHLLLIGALEESWYLAGEARLTVVPVSEEEVREALVRSGYKVRDLRTYIMPAHLQTGVDDVKGVFFAWAQKVGL,seq_fe9463892dba187e,isocitrate +fold1_MD_idx002077,test,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)C(=O)O,MSNDDNVELTDGFHVLIDALKMNDIDTMYGVVGIPITNLARMWQDDGQRFYSFRHEQHAGYAASIAGYIEGKPGVCLTVSAPGFLNGVTSLAHATTNCFPMILLSGSSEREIVDLQQGDYEEMDQMNVARPHCKASFRINSIKDIPIGIARAVRTAVSGRPGGVYVDLPAKLFGQTISVEEANKLLFKPIDPAPAQIPAEDAIARAADLIKNAKRPVIMLGKGAAYAQCDDEIRALVEETGIPFLPMGMAKGLLPDNHPQSAAATRAFALAQCDVCVLIGARLNWLMQHGKGKTWGDELKKYVQIDIQANEMDSNQPIAAPVVGDIKSAVSLLRKALKGAPKADAEWTGALKAKVDGNKAKLAGKMTAETPSGMMNYSNSLGVVRDFMLANPDISLVNEGANALDNTRMIVDMLKPRKRLDSGTWGVMGIGMGYCVAAAAVTGKPVIAVEGDSAFGFSGMELETICRYNLPVTVIIMNNGGIYKGNEADPQPGVISCTRLTRGRYDMMMEAFGGKGYVANTPAELKAALEEAVASGKPCLINAMIDPDAGVEAGRIKSLNVVSKVGKK,seq_58cd42c440d56519,isocitrate +fold1_MD_idx002079,test,O=C([O-])[C@@H](O)C(=O)[C@H](O)[C@@H](O)COP(=O)([O-])[O-],MSLPMLQVALDNQTMDSAYETTRLIAEEVDIIEVGTILCVGEGVRAVRDLKALYPHKIVLADAAIADAGKILSRMCFEANADWVTVICCADINTAKGALDVAKEFNGDVQIELTGYWTWEQAQQWRDAGIGQVVYHRSRDAQAAGVAWGEADITAIKRLSDMGFKVTVTGGLALEDLPLFKGIPIHVFIAGRSIRDAASPVEAARQFKRSIAELWG,seq_a0dae87554f0a041,isocitrate +fold1_MD_idx002082,test,O=C([O-])[C@@H](O)C(=O)[C@H](O)[C@@H](O)COP(=O)([O-])[O-],MSLPMLQVALDNQTMDSAYETTRLIAEEVDIIEVGTILCVGEGVRAVRDLKALYPHKIVLADAKIADAGKILSRMCFEANADWVTVICCADINTAKGALDVAKEFNGDVQIELTGYWTWEQAQQWRDAGIGQVVYARSRDAQAAGVAWGEADITAIKRLSDMGFKVTVTGGLALEDLPLFKGIPIHVFIAGRSIRDAASPVEAARQFKRSIAELWG,seq_1807554f76e85924,isocitrate +fold1_MD_idx002085,test,O=C([O-])[C@@H](O)C(=O)[C@H](O)[C@@H](O)COP(=O)([O-])[O-],MSLPMLQVALDNQTMDSAYETTRLIAEEVDIIEVGTILCVGEGVRAVRDLKALYPHKIVLADARIADAGKILSRMCFEANADWVTVICCADINTAKGALDVAKEFNGDVQIELTGYWTWEQAQQWRDAGIGQVVYARSRDAQAAGVAWGEADITAIKRLSDMGFKVTVTGGLALEDLPLFKGIPIHVFIAGRSIRDAASPVEAARQFKRSIAELWG,seq_1679fbe7e9f6afce,isocitrate +fold1_MD_idx002087,test,O=C([O-])[C@@H](O)C(=O)[C@H](O)[C@@H](O)COP(=O)([O-])[O-],MSLPMLQVALDNQTMDSAYETTRLIAEEVDIIEVGTILCVGEGVRAVRDLKALYPHKIVLADAKIADAGKILSRMCFEANADWVTVICCADINTAKGALDVAKEFNGDVQIELTGYWTWEQAQQWRDAGIGQVVYARSVDAQAAGVAWGEADITAIKRLSDMGFKVTVTGGLALEDLPLFKGIPIHVFIAGRSIRDAASPVEAARQFKRSIAELWG,seq_8b3e6340ae5f7589,isocitrate +fold1_MD_idx002089,test,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CC(=O)O,MRGFGPGLTARRLLPLRLPPRPPGPRLASGQAAGALERMDELLRRAVPPTPAYELREKTPAPAEGQCADFVSFYGGLAETAQRAELLGRLARGFGVDHGQVAEQSAGVLHLRQQQREAAVLLQAEDRLRYALVPRYRGLFHHISKLDGGVRFLVQLRADLLEAQALKLVEGPDVREMNGVLKGMLSEWFSSGFLNLERVTWHSPCEVLQKISEAEAVHPVKNWMDMKRRVGPYRRCYFFSHCSTPGEPLVVLHVALTGDISSNIQAIVKEHPPSETEEKNKITAAIFYSISLTQQGLQGVELGTFLIKRVVKELQREFPHLGVFSSLSPIPGFTKWLLGLLNSQTKEHGRNELFTDSECKEISEITGGPINETLKLLLSSSEWVQSEKLVRALQTPLMRLCAWYLYGEKHRGYALNPVANFHLQNGAVLWRINWMADVSLRGITGSCGLMANYRYFLEETGPNSTSYLGSKIIKASEQVLSLVAQFQKNSKL,seq_fcb273427e3b7c5b,isocitrate +fold1_WT_idx002097,test,O=C([O-])c1cccnc1,MENESSESRNRARLAIMELANMISVPMSLNAAVRLGIADAIWNGGANSPLSAAEILPRLHLPSHTTIGGDPENLQRILRMLTSYGVFSEHLVGSIERKYSLTDVGKTLVTDSGGLSYAAYVLQHHQEALMRAWPLVHTAVVEPETEPYVKANGEAAYAQYGKSEEMNGLMQKAMSGVSVPFMKAILDGYDGFKSVDILVDVGGSAGDCLRMILQQFPNVREGINFDLPEVVAKAPNIPGVTHVGGDMFQSVPSADAIFMKWVLTTWTDEECKQIMKNCYNALPVGGKLIACEPVLPKETDESHRTRALLEGDIFVMTIYRTKGKHRTEEEFIELGLSAGFPTFRPFYIDYFYTILEFQK,seq_bef1c5c559ffac1f,isocitrate +fold1_MD_idx002118,test,N[C@@H](CO)C(=O)O,MAKRIVEPFRIKMVEKIRVPSREEREAALKEAGYNPFLLPSSAVYIDLLTDSGTNAMSDHQWAAMITGDEAFAGSRNYYDLKDKAKELFNYDYIIPAHQGRGAENILFPVLLKYKQKEGKAKNPVFISNFHFDTTAAHVELNGCKAINIVTEKAFDSETYDDWKGDFDIKKLKENIAQHGADNIVAIVSTVTCNSAGGQPVSMSNLKEVYEIAKQHGIFVVMDSARFCENAYFIKARDPKYKNATIKEVIFDMYKYADALTMSAKKDPLLNIGGLVAIRDNEEIFTLARQRCVPMEGFVTYGGLAGRDMAAMVQGLEEGTEEEYLHYRIGQVKYLGDRLREAGIPIQYPTGGHAVFVDCKKLVPQIPGDQFPAQAVINALYLESGVRAVEIGSFLLGRDPATGEQKHADMEFMRLTIARRVYTNDHMDYIADALIGLKEKFATLKGLEFEYEPPVLRHFTARLKPIE,seq_cb9c1f7dec3fee39,nad+ +fold1_MD_idx002120,test,O=C(O)CCC(=O)C1=CC=C[C@@H](O)[C@@H]1C(=O)O,MRTVKVFEEAWPLHTPFVIARGSRSEARVVVVELEEEGIKGTGECTPYPRYGESDASVMAQIMSVVPQLEKGLTREELQKILPAGAARNALDCALWDLAARRQQQSLADLIGITLPETVITAQTVVIGTPDQMANSASTLWQAGAKLLKVKLDNHLISERMVAIRTAVPDATLIVDANESWRAEGLAARCQLLADLGVAMLEQPLPAQDDAALENFIHPLPICADESCHTRSNLKALKGRYEMVNIKLDKTGGLTEALALATEARAQGFSLMLGCMLCTSRAISAALPLVPQVSFAGLDGPTWLAVDVEPALQFTTGELHL,seq_243b49d1bf4376fb,mn2+ +fold1_MD_idx002130,test,O=P(O)(O)OC[C@@H](O)[C@@H](O)c1c[nH]c2ccccc12,MERYESLFAQLKERKEGAFVPFVTLGDLGIEQSLKIIDTLIEAGADALELGIPFSDPLADGPTIQNATLRAFAAGVTPAQCFEMLALIRQKHPTIPIGLLMYANLVFNKGIDEFYAQCEKVGVDSVLVADVPVEESAPFRQAALRHNVAPIFICPPNADDDLLRQIASYGRGYTYLLSRAGVTGAENRAALPLNHLVAKLKEYNAAPPLQGFGISAPDQVKAAIDAGAAGAISGSAIVKIIEQHINEPEKMLAALKVFVQPMKAATRS,seq_8e0e6c7f3899ae39,mn2+ +fold1_WT_idx002134,test,O=P([O-])([O-])[O-],MNSVFQGRSLLAEKDFSRAELEYLVDFSIHLKELKKKGIPHHYLEGKNIALLFEKTSTRTRSAFTTAAIDLGAHPEYLGANDIQLGKKESVEDTAIVLGSMFDGIEFRGFSQEVVEDLAKYSGVPVWNGLTDQWHPTQMIADFMTVKENFGRLEGITLVYVGDGRNNMANSLLVTGAILGVNVRICAPKELFPSDEVVNYAKEFAKESGAELMITDDVAKGVKGANVLYTDVWVSMGEEDKFEERVNLLKPYQINMAMLEKTENMDGDLIVLHCLPAFHDTKTQYGEMVAEKFGITEMEITDEVFRSKYGRQFEEAENRMHSIKAIMAATLGNLFIPRV,seq_699a0f21fe61c05b,mn2+ +fold1_MD_idx002137,test,O=P(O)(O)OC[C@@H](O)[C@@H](O)c1c[nH]c2ccccc12,MERYESLFAQLKERKEGAFVPFVTLGDPGIEQSLKIIDTLIEAGADALELGIPFSDPLADGPTIQNVTLRAFAAGVTPAQCFEMLALIRQKHPTIPIGLLMYANLVFNKGIDEFYAQCEKVGVDSVLVADVPVEESAPFRQAALRHNVAPIFICPPNADDDLLRQIASYGRGYTYLLSRAGVTGAENRAALPLNHLVAKLKEYNAAPPLQGFGISAPDQVKAAIDAGAAGAISGSAIVKIIEQHINEPEKMLAALKVFVQPMKAATRS,seq_d359783e0a2f2276,mn2+ +fold1_WT_idx002137,test,N=C(O)NCCC[C@H](N)C(=O)O,MKRDYVTTETYTKEEMHYLVDLSLKIKEAIKNGYYPQLLKNKSLGMIFQQSSTRTRVSFETAMEQLGGHGEYLAPGQIQLGGHETIEDTSRVLSRLVDILMARVERHHSIVDLANCATIPVINGMSDYNHPTQELGDLCTMVEHLPEGKKLEDCKVVFVGDATQVCFSLGLITTKMGMNFVHFGPEGFQLNEEHQAKLAKNCEVSGGSFLVTDDASSVEGADFLYTDVWYGLYEAELSEEERMKVFYPKYQVNQEMMDRAGANCKFMHCLPATRGEEVTDEVIDGKNSICFDEAENRLTSIRGLLVYLMNDYEAKNPYDLIKQAEAKKELEVFLDTQSI,seq_25efe85d711bf9dd,mn2+ +fold1_MD_idx002139,test,O=P(O)(O)OC[C@@H](O)[C@@H](O)c1c[nH]c2ccccc12,MERYESLFAQLKERKEGAFVPFVTLGDPGIEQSLKIIDTLIEAGADALELGIPFSDPLADGPTIQNATLRAFAAGVTPAQRFEMLALIRQKHPTIPIGLLMYANLVFNKGIDEFYAQCEKVGVDSVLVADVPVEESAPFRQAALRHNVAPIFICPPNADDDLLRQIASYGRGYTYLLSRAGVTGAENRAALPLNHLVAKLKEYNAAPPLQGFGISAPDQVKAAIDAGAAGAISGSAIVKIIEQHINEPEKMLAALKVFVQPMKAATRS,seq_f4f2da1c21e3c5df,mn2+ +fold1_WT_idx002145,test,O=C[C@H](O)[C@H](O)COP(=O)(O)O,MSNAEHLANIMVERFISAVKNGVDLVPVVADSTSTAKIAPFIKEFPDRLVNVGIAEQSLVGCAAGLALGGKVAVTCNAAPFLISRANEQVKVDVCYNNTNVKLFGLNSGASYGPLASTHHSIDDIGVMRGFGNIQIFAPSSPNECRQIIDYAINYVGPVYIRLDGKELPEIHNDDYEFVPGQIDVLRKGGKIALVAMGSTVYEIVDAAVKLAEKGIEVTVVNVPSIRPCDTEALFNAIKDCKYVISVEEHNINGGVGSLVAEVIAEHGAPITLKRRGIADGGYALAGDRKSMRKHHGIDADSIVDLALSLN,seq_6c54329a56221d8e,isocitrate +fold1_WT_idx002160,test,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccccc1,MAPLVKNHGEPQHAKILAIGTANPPNVYYQKDYPDFLFRVTKNEHRTDLREKFDRICEKSRTRKRYLHLTEEILKANPSIYTYGAPSLDVRQDMLNSEVPKLGQQAALKAIKEWGQPISKITHLIFCTASCVDMPGADFQLVKLLGLNPSVTRTMIYEAGCYAGATVLRLAKDFAENNEGARVLVVCAEITTVFFHGLTDTHLDILVGQALFADGASAVIVGANPEPKIERPLFEIVACRQTIIPNSEHGVVANIREMGFTYYLSGEVPKFVGGNVVDFLTKTFEKVDGKNKDWNSLFFSVHPGGPAIVDQVEEQLGLKEGKLRATRHVLSEYGNMGAPSVHFILDDMRKKSIEEGKSTTGEGLEWGVVIGIGPGLTVETAVLRSESIPC,seq_da42caa3334d97f3,isocitrate +fold1_MD_idx002163,test,N[C@@H](CO)C(=O)O,MERYESLFAQLKERKEGAFVPFVTLGDPGIEQSLKIIDTLIEAGADALELGIPFSDPLADGPTIQNATLRAFAAGVTPAQCFEMLALIRQKHPTIPIGLLIYANLVFNKGIDEFYAQCEKVGVDSVLVADVPVEESAPFRQAALRHNVAPIFICPPNADDDLLRQIASYGRGYTYLLSRAGVTGAENRAALPLNHLVAKLKEYNAAPPLQGFGISAPDQVKAAIDAGAAGAISGSAIVKIIEQHINEPEKMLAALKVFVQPMKAATRS,seq_c0b1e506f53400e8,isocitrate +fold1_WT_idx002170,test,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CC(=O)O,MNHLRAEGPASVLAIGTANPENILLQDEFPDYYFRVTKSEHMTQLKEKFRKICDKSMIRKRNCFLNEEHLKQNPRLVEHEMQTLDARQDMLVVEVPKLGKDACAKAIKEWGQPKSKITHLIFTSASTTDMPGADYHCAKLLGLSPSVKRVMMYQLGCYGGGTVLRIAKDIAENNKGARVLAVCCDIMACLFRGPSESDLELLVGQAIFGDGAAAVIVGAEPDESVGERPIFELVSTGQTILPNSEGTIGGHIREAGLIFDLHKDVPMLISNNIEKCLIEAFTPIGISDWNSIFWITHPGGKAILDKVEEKLHLKSDKFVDSRHVLSEHGNMSSSTVLFVMDELRKRSLEEGKSTTGDGFEWGVLFGFGPGLTVERVVVRSVPIKY,seq_d04e8488fceed207,isocitrate +fold1_MD_idx002180,test,CC([O-])=N[C@@H]1[C@@H](O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)[C@@H](OS(=O)(=O)O)[C@@H](CO)O[C@H]1O,MLILSFLCPAFLNAQIVTDERMFSFEEPQLPACITGVQSQLGISGAHYKDGKHSLEWTFEPNGRLELRKDLKFEKKDPTGKDLYLSAFIVWIYNEQPQDAAIEFEFLKDGRKCASFPFGINFKGWRAAWVCYERDMQGTPEEGMNELRIVAPDAKGRLFIDHLITATKVDARAQTADLQVPFVNAGTTNHWLVLYKHSLLKPDIELTPVSDKQRQEMKLLEKRFRDMIYTKGKVTEKEAETIRKKYDLYQITYKDGQVSGVPVFMVRASEAYERMIPDWDKDMLTKMGIEMRAYFDLMKRIAVAYNNSEAGSPIRKEMRRKFLAMYDHITDQGVAYGSCWGNIHHYGYSVRGLYPAYFLMKDVLREEGKLLEAERTLRWYAITNEVYPKPEGNGIDMDSFNTQTTGRIASILMMEDTPEKLQYLKSFSRWIDYGCRPAPGLAGSFKVDGGAFHHRNNYPAYAVGGLDGATNMIYLFSRTSLAVSELAHRTVKDVLLAMRFYCNKLNFPLSMSGRHPDGKGKLVPMHYAIMAIAGTPDGKGDFDKEMASAYLRLVSSDSSSAEQAPEYMPKVSNAQERKIAKRLVENGFRAEPDPQGNLSLGYGCVSVQRRENWSAVARGHSRYLWAAEHYLGHNLYGRYLAHGSLQILTAPPGQTVTPTTSGWQQEGFDWNRIPGVTSIHLPLDLLKANVLNVDTFSGMEEMLYSDEAFAGGLSQGKMNGNFGMKLHEHDKYNGTHRARKSFHFIDGMIVCLGSDIENTNMDYPTETTIFQLAVTDKAAHDYWKNNAGEGKVWMDHLGTGYYVPVAARFEKNFPQYSRMQDTGKETKGDWVSLIIDHGKAPKAGSYEYAILPGTDRKTMTAFAKKPAYSVLQQDRNAHILESPSDRITSYVLFETPQSLLPGGLLQRTDTSCLVMVRKESADKVLLTVAQPDLALYRGPSDEAFDKDGKRMERSIYSRPWIDNESGEIPVTVTLKGRWKVVETPYCKVVSEDKKQTVLRFLCKDGASYEVELEK,seq_d0c645237f65ea69,2-oxoglutarate +fold1_WT_idx002198,test,CC(C(=O)O)C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MNNLAFLFPGQGSQFVGMGKSFWNDFVLAKRLFEEASDAISMDVKKLCFDGDMTELTRTMNAQPAILTVSVIAYQVYMQEIGIKPHFLAGHSLGEYSALVCAGVLSFQEAVKLIRQRGILMQNADPEQLGTMAAITQVYIQPLQDLCTEISTEDFPVGVACMNSDQQHVISGHRQAVEFVIKKAERMGANHTYLNVSAPFHSSMMRSASEQFQTALNQYSFRDAEWPIISNVTAIPYNNGHSVREHLQTHMTMPVRWAESMHYLLLHGVTEVIEMGPKNVLVGLLKKITNHIAAYPLGQTSDLHLLSDSAERNENIVNLRKKQLNKMMIQSIIARNYNKDAKTYSNLTTPLFPQIQLLKERVERKEVELSAEELEHSIHLCQLICEAKQLPTWEQLRILK,seq_704cb52a59bf8cca,mg2+ +fold1_MD_idx002201,test,CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O,MKKPNGTNGASSSLEPPPSTFQPLCHPLVEEVSKEVDGYFLQHWNFPNEKARKKFVAAGFSRVTCLYFPKALDDRIHFACRLLTVLFLIDDLLEYMSFEEGSAYNEKLIPISRGDVLPDRSIPVEYIIYDLWESMRAHDREMADEILEPVFLFMRAQTDRTRARPMGLGGYLEYRERDVGKELLAALMRFSMGLKLSPSELQRVREIDANCSKHLSVVDDIYSYEKELYTSKTAHSEGGILCTSVQILAQEADVTAEAAKRVLFVMCREWELRHQLLVARLSAEGLETPGLAAYVEGLEYQMSGNELWSQTTLRYSVVVD,seq_392ab983d37831e0,nadph +fold1_MD_idx002203,test,Cc1ncc(COP(=O)(O)O)c(C=O)c1O,MDGPVAEHAKQEPFHVVTPLLESWALSQVAGMPVFLKCENVQPSGSFKIRGIGHFCQEMAKKGCRHLVCSSAGNAGIAAAYAARKLGIPATIVLPESTSLQVVQRLQGEGAEVQLTGKVWDEANLRAQELAKRDGWENVPPFDHPLIWKGHASLVQELKAVLRTPPGALVLAVGGGGLLAGVVAGLLEVGWQHVPIIAMETHGAHCFNAAITAGKLVTLPDITSVAKSLGAKTVAARALECMQVCKIHSEVVEDTEAVSAVQQLLDDERMLVEPACGAALAAIYSGLLRRLQAEGCLPPSLTSVVVIVCGGNNINSRELQALKTHLGQV,seq_7d06d10be39e5533,nadph +fold1_WT_idx002204,test,N[C@H](CCO)C(=O)O,MPIRVPDELPAVNFLREENVFVMTTSRASGQEIRPLKVLILNLMPKKIETENQFLRLLSNSPLQVDIQLLRIDSRESRNTPAEHLNNFYCNFEDIQDQNFDGLIVTGAPLGLVEFNDVAYWPQIKQVLEWSKDHVTSTLFVCWAVQAALNILYGIPKQTRTEKLSGVYEHHILHPHALLTRGFDDSFLAPHSRYADFPAALIRDYTDLEILAETEEGDAYLFASKDKRIAFVTGHPEYDAQTLAQEFFRDVEAGLDPDVPYNYFPHNDPQNTPRASWRSHGNLLFTNWLNYYVYQITPYDLRHMNPTLD,seq_d93c2bbec3136e7d,nadph +fold1_MD_idx002205,test,Cc1ncc(COP(=O)(O)O)c(C=O)c1O,MMSGEPLHVKTPIRDSMALSKMAGTSVYLKMDSAQPSGSFKIRGIGHFCKRWAKQGCAHFVCSSAGNAGMAAAYAARQLGVPATIVVPSTTPALTIERLKNEGATVKVVGELLDEAFELAKALAKNNPGWVYIPPFDDPLIWEGHASIVKELKETLWEKPGAIALSVGGGGLLCGVVQGLQEVGWGDVPVIAMETFGAHSFHAATTAGKLVSLPKITSVAKSLGVKTVGAQALKLFQEHPIFSEVISDQEAVAAIEKFVDDEKILVEPACGAALAAVYSHVIQKLQLEGNLRTPLPSLVVIVCGGSNISLAQLRALKEQLGMTNRLPK,seq_eca54d82db862a94,isocitrate +fold1_WT_idx002212,test,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MGLRTAKKRGLGGGGKWKREEGGGTRGRREVRPACFLQSGGRGDPGDVGGPAGNPGCSPHPRAATRPPPLPAHTPAHTPEWCGAASAEAAEPRRAGPHLCIPAPGLTKTPILEKVPRKMAAKTPSSEESGLPKLPVPPLQQTLATYLQCMRHLVSEEQFRKSQAIVQQFGAPGGLGETLQQKLLERQEKTANWVSEYWLNDMYLNNRLALPVNSSPAVIFARQHFPGTDDQLRFAASLISGVLSYKALLDSHSIPTDCAKGQLSGQPLCMKQYYGLFSSYRLPGHTQDTLVAQNSSIMPEPEHVIVACCNQFFVLDVVINFRRLSEGDLFTQLRKIVKMASNEDERLPPIGLLTSDGRSEWAEARTVLVKDSTNRDSLDMIERCICLVCLDAPGGVELSDTHRALQLLHGGGYSKNGANRWYDKSLQFVVGRDGTCGVVCEHSPFDGIVLVQCTEHLLKHVTQSSRKLIRADSVSELPAPRRLRWKCSPEIQGHLASSAEKLQRIVKNLDFIVYKFDNYGKTFIKKQKCSPDAFIQVALQLAFYRLHRRLVPTYESASIRRFQEGRVDNIRSATPEALAFVRAVTDHKAAVPASEKLLLLKDAIRAQTAYTVMAITGMAIDNHLLALRELARAMCKELPEMFMDETYLMSNRFVLSTSQVPTTTEMFCCYGPVVPNGYGACYNPQPETILFCISSFHSCKETSSSKFAKAVEESLIDMRDLCSLLPPTESKPLATKEKATRPSQGHQP,seq_50bb2289dd4a2490,nad+ +fold1_MD_idx002215,test,N[C@@H](Cc1ccc(O)cc1)C(=O)O,MLAMSPPKPAVELDRHIDLDQAHAVASGGARIVLAPPARDRCRASEARLGAVIREARHVYGLTTGFGPLANRLISGENVRTLQANLVHNLASGVGPVLDWTTARAMVLARLVSIAQGASGASEGTIARLIDLLNSELAPAVPSRGTVGASGDLTPLAHMVLCLQGRGDFLDRDGTRLDGAEGLRRGRLQPLDLSHRDALALVNGTSAMTGIALVNAHACRHLGNWAVALTALLAECLRGRTEAWAAALSDLRPHPGQKDAAARLRARVDGSARVVRHVIAERRLDAGDIGTEPEAGQDAYSLRCAPQVLGAGFDTLAWHDRVLTIELNAVTDNPVFPPDGSVPALHGGNFMGQHVALTSDALATAVTVLAGLAERQIARLTDERLNRGLPPFLHRGPAGLNSGFMGAQVTATALLAEMRATGPASIHSISTNAANQDVVSLGTIAARLCREKIDRWAEILAILALCLAQAAELRCGSGLDGVSPAGKKLVQALREQFPPLETDRPLGQEIAALATHLLQQSPV,seq_4c757492250f1519,nadp+ +fold1_WT_idx002223,test,CC(=O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MAVLAALLRSGARSRSPLLRRLVQEIRYVERSYVSKPTLKEVVIVSATRTPIGSFLGSLSLLPATKLGSIAIQGAIEKAGIPKEEVKEAYMGNVLQGGEGQAPTRQAVLGAGLPISTPCTTINKVCASGMKAIMMASQSLMCGHQDVMVAGGMESMSNVPYVMNRGSTPYGGVKLEDLIVKDGLTDVYNKIHMGSCAENTAKKLNIARNEQDAYAINSYTRSKAAWEAGKFGNEVIPVTVTVKGQPDVVVKEDEEYKRVDFSKVPKLKTVFQKENGTVTAANASTLNDGAAALVLMTADAAKRLNVTPLARIVAFADAAVEPIDFPIAPVYAASMVLKDVGLKKEDIAMWEVNEAFSLVVLANIKMLEIDPQKVNINGGAVSLGHPIGMSGARIVGHLTHALKQGEYGLASICNGGGGASAMLIQKL,seq_518018fa40dd709a,nadp+ +fold1_WT_idx002226,test,CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(O)=N[C@@H](CCCCN)C(O)=N[C@H](C)C(O)=N[C@H](C)C(=O)O)C(=O)O,MPVLNLNDPQAVERYEEFMRQSPYGQVTQDLGWAKVKNNWEPVDVYLEDDQGAIIAAMSMLLGDTPTDKKFAYASKGPVMDVTDVDLLDRLVDEAVKALDGRAYVLRFDPEVAYSDEFNTTLQDHGYVTRNRNVADAGMHATIQPRLNMVLDLTKFPDAKTTLDLYPSKTKSKIKRPFRDGVEVHSGNSATELDEFFKTYTTMAERHGITHRPIEYFQRMQAAFDADTMRIFVAEREGKLLSTGIALKYGRKIWYMYAGSMDGNTYYAPYAVQSEMIQWALDTNTDLYDLGGIESESTDDSLYVFKHVFVKDAPREYIGEIDKVLDPEVYAELVKD,seq_797b33fddffc9602,nadp+ +fold1_WT_idx002229,test,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MSAILSTTSKSFLSRGSTRQCQNMQKALFALLNARHYSSASEQTLKERFAEIIPAKAEEIKKFKKEHGKTVIGEVLLEQAYGGMRGIKGLVWEGSVLDPEEGIRFRGRTIPEIQRELPKAEGSTEPLPEALFWLLLTGEIPTDAQVKALSADLAARSEIPEHVIQLLDSLPKDLHPMAQFSIAVTALESESKFAKAYAQGVSKKEYWSYTFEDSLDLLGKLPVIASKIYRNVFKDGKITSTDPNADYGKNLAQLLGYENKDFIDLMRLYLTIHSDHEGGNVSAHTTHLVGSALSSPYLSLAAGLNGLAGPLHGRANQEVLEWLFKLREEVKGDYSKETIEKYLWDTLNAGRVVPGYGHAVLRKTDPRYTAQREFALKHFPDYELFKLVSTIYEVAPGVLTKHGKTKNPWPNVDSHSGVLLQYYGLTEASFYTVLFGVARAIGVLPQLIIDRAVGAPIERPKSFSTEKYKELVKKIESKN,seq_aaefa0919a83b7fb,nadp+ +fold1_MD_idx002230,test,O=C(O)C[C@H](Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)C(=O)O,MIERYSRPEMSAIWTDENRFQAWLEVEILACEAWAELGVIPKEDVKVMRENASFDINRILEEEKDTRHDVVAFTRAVSESLGEERKWVHYGLTSTDVVDTALSYLLKQANDILLKDLERFVDIIKEKAKEHKYTVMMGRTHGVHAEPTTFGLKLALWHEEMKRNLERFKQAKAGIEVGKISGAVGTYANIDPFVEQYVCEKLGLKAAPISTQTLQRDRHADYMATLALIATSIEKFAVEIRGLQKSETREVEEFFAKGQKGSSAMPHKRNPIGSENMTGMARVIRGYMMTAYENVPLWHERDISHSSAERIILPDATIALNYMLNRFSNIVKNLTVFPENMKRNMDRTLGLIYSQRVLLALIDTGLTREEAYDTVQPKAMEAWEKQVPFRELVEAEEKITSRLSPEKIADCFDYNYHLKNVDLIFERLGLA,seq_5db1c933c14f0ea0,nadp+ +fold1_MD_idx002236,test,O=C(O)C[C@H](Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)C(=O)O,MIERYSRPEMSAIWTDENRFQAWLEVEILACEAWAELGVIPKEDVKVMRENASFDINRILEDEKRTRHDVVAFTRAVSESLGEERKWVHYGLTSTDVVDTALSYLLKQANDILLKDLERFVDIIKEKAKEHKYTVMMGRTHGVHAEPTTFGLKLALWHEEMKRNLERFKQAKAGIEVGKISGAVGTYANIDPFVEQYVCEKLGLKAAPISTQTLQRDRHADYMATLALIATSIEKFAVEIRGLQKSETREVEEFFAKGQKGSSAMPHKRNPIGSENMTGMARVIRGYMMTAYENVPLWHERDISHSSAERIILPDATIALNYMLNRFSNIVKNLTVFPENMKRNMDRTLGLIYSQRVLLALIDTGLTREEAYDTVQPKAMEAWEKQVPFRELVEAEEKITSRLSPEKIADCFDYNYHLKNVDLIFERLGLA,seq_8fe49f5a3b0eaed8,isocitrate +fold1_WT_idx002237,test,O=C(O)CC(=O)C(=O)O,MADTKAKLTLNGDTAVELDVLKGTLGQDVIDIRTLGSKGVFTFDPGFTSTASCESKITFIDGDEGILLHRGFPIDQLATDSNYLEVCYILLNGEKPTQEQYDEFKTTVTRHTMIHEQITRLFHAFRRDSHPMAVMCGITGALAAFYHDSLDVNNPRHREIAAFRLLSKMPTMAAMCYKYSIGQPFVYPRNDLSYAGNFLNMMFSTPCEPYEVNPILERAMDRILILHADHEQNASTSTVRTAGSSGANPFACIAAGIASLWGPAHGGANEAALKMLEEISSVKHIPEFVRRAKDKNDSFRLMGFGHRVYKNYDPRATVMRETCHEVLKELGTKDDLLEVAMELENIALNDPYFIEKKLYPNVDFYSGIILKAMGIPSSMFTVIFAMARTVGWIAHWSEMHSDGMKIARPRQLYTGYEKRDFKSDIKR,seq_4b1bac2fb9da255f,isocitrate +fold1_WT_idx002240,test,CCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MTEPTIHKGLAGVTADVTAISKVNSDTNSLLYRGYPVQELAAKCSFEQVAYLLWNSELPNDSELKAFVNFERSHRKLDENVKGAIDLLSTACHPMDVARTAVSVLGANHARAQDSSPEANLEKAMSLLATFPSVVAYDQRRRRGEELIEPREDLDYSANFLWMTFGEEAAPEVVEAFNVSMILYAEHSFNASTFTARVITSTLADLHSAVTGAIGALKGPLHGGANEAVMHTFEEIGIRKDESLDEAATRSKAWMVDALAQKKKVMGFGHRVYKNGDSRVPTMKSALDAMIKHYDRPEMLGLYNGLEAAMEEAKQIKPNLDYPAGPTYNLMGFDTEMFTPLFIAARITGWTAHIMEQVADNALIRPLSEYNGPEQRQVP,seq_2910254615441473,isocitrate +fold1_MD_idx002247,test,N[C@@H](CC(=O)O)C(=O)O,MKTIGILGGMGPLATAELFRRIVIKTPAKRDQEHPKVIIFNNPQIPDKTAYILGKGEDPRPQLIWTAKRLEECGADFIIMPCNTAHAFVEDIRKAIKIPIISMIEETAKKVKELGFKKAGLLATTGTIVSGVYEKEFSKYGVEIMTPTEDEQKDVMRGIYEGVKAGNLKLGRELLLKTAKILEERGAECIIAGCTEVSVVLKQDDLKVPLIDPMDVIAEVAVKVALEK,seq_850daafc328139f0,"adenosine 2',5'-bisphosphate" +fold1_MD_idx002248,test,N[C@@H](CC(=O)O)C(=O)O,MKTIGILGGMGPLATAELFRRIVIKTPAKRDQEHPKVIIFNNPQIPDRTAYILGKGEDPRPQLIWTAKRLEECGADFIIMPCNTAHAFVEDIRKAIKIPIISMIEETAKKVKELGFKKAGLLATTGTIVSGVYEKEFSKYGVEIMTPTEDEQKDVMRGIYEGVLAGNLKLGRELLLKTAKILEERGAECIIAGCTEVSVVLKQDDLKVPLIDPMDVIAEVAVKVALEK,seq_6b0563cb7f973bda,l-malate +fold1_WT_idx002250,test,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O,MAERVLTRVHSLRERVDATLAAHRNEILLFLSRIESHGKGILKPHELLAEFDAIRQDDKNKLNEHAFEELLKSTQEAIVLPPWVALAIRLRPGVWEYIRVNVNALVVEELSVPEYLQFKEELVDGASNGNFVLELDFEPFTASFPKPTLTKSIGNGVEFLNRHLSAKMFHDKESMTPLLEFLRAHHYKGKTMMLNDRIQNSNTLQNVLRKAEEYLIMLPPETPYFEFEHKFQEIGLEKGWGDTAERVLEMVCMLLDLLEAPDSCTLEKFLGRIPMVFNVVILSPHGYFAQENVLGYPDTGGQVVYILDQVPALEREMLKRIKEQGLDIIPRILIVTRLLPDAVGTTCGQRIEKVYGAEHSHILRVPFRTEKGIVRKWISRFEVWPYMETFIEDVAKEISAELQAKPDLIIGNYSEGNLAASLLAHKLGVTQCTIAHALEKTKYPDSDIYWKKFDEKYHFSSQFTADLIAMNHTDFIITSTFQEIAGSKDTVGQYESHMAFTMPGLYRVVHGINVFDPKFNIVSPGADINLYFSYSETEKRLTAFHPEIDELLYSDVENDEHLCVLKDRTKPILFTMARLDRVKNLTGLVEWYAKNPRLRGLVNLVVVGGDRRKESKDLEEQAEMKKMYELIETHNLNGQFRWISSQMNRVRNGELYRYIADTKGAFVQPAFYEAFGLTVVEAMTCGLPTFATNHGGPAEIIVHGKSGFHIDPYHGEQAADLLADFFEKCKKDPSHWETISMGGLKRIEEKYTWQIYSESLLTLAAVYGFWKHVSKLDRLEIRRYLEMFYALKYRKMAEAVPLAAE,seq_4c8622e74e3a2948,mg2+ +fold1_MD_idx002254,test,N[C@H](CC(=O)O)C(=O)O,MKTIGILGGMGPLATAELFRRIVIKTPAKRDQEHPKVIIFNNPQIPDRTAYILGKGEDPRPQLIWTAKRLEECGADFIIMPCNTAHAFVEDIRKAIKIPIISMIEETAKKVKELGFKKAGLLATTGTIVSGVYEKEFSKYGVEIMTPTEDEQKDVMRGIYEGVLAGNLKLGRELLLKTAKILEERGAECIIAGCTEVSVVLKQDDLKVPLIDPMDVIAEVAVKVALEK,seq_6b0563cb7f973bda,d-apionate +fold1_WT_idx002258,test,C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O,MKKTFKLILVLMLSLTLVFGLTAPIQAASDTAVSNVVNYSTDVIYQIVTDRFVDGNTSNNPTGDLYDPTHTSLKKYFGGDWQGIINKINDGYLTGMGVTAIWISQPVENIYAVLPDSTFGGSTSYHGYWARDFKRTNPYFGSFTDFQNLINTAHAHNIKVIIDFAPNHTSPASETDPTYAENGRLYDNGTLLGGYTNDTNGYFHHYGGTDFSSYEDGIYRNLFDLADLNQQNSTIDSYLKSAIKVWLDMGIDGIRLDAVKHMPFGWQKNFMDSILSYRPVFTFGEWFLGTNEIDVNNTYFANESGMSLLDFRFSQKVRQVFRDNTDTMYGLDSMIQSTASDYNFINDMVTFIDNHDMDRFYNGGSTRPVEQALAFTLTSRGVPAIYYGTEQYMTGNGDPYNRAMMTSFNTSTTAYNVIKKLAPLRKSNPAIAYGTTQQRWINNDVYIYERKFGNNVALVAINRNLSTSYNITGLYTALPAGTYTDVLGGLLNGNSISVASDGSVTPFTLSAGEVAVWQYVSSSNSPLIGHVGPTMTKAGQTITIDGRGFGTTSGQVLFGSTAGTIVSWDDTEVKVKVPSVTPGKYNISLKTSSGATSNTYNNINILTGNQICVRFVVNNASTVYGENVYLTGNVAELGNWDTSKAIGPMFNQVVYQYPTWYYDVSVPAGTTIQFKFIKKNGNTITWEGGSNHTYTVPSSSTGTVIVNWQQ,seq_e0b96085cbcd7248,nadp+ +fold1_WT_idx002279,test,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSNYHVAVLAFPFATHAGLLLGLVQRLANALPNVTFTFFNTSKSNSSLFTTPHDNNIKPFNISDGVPEGYVVGKGGIEALIGLFFKSAKENIQNAMAAAVEESGKKITCVMADAFMWFSGEIAEELSVGWIPLWTSAAGSLSVHVYTDLIRENVEAQGIAGREDEILTFIPGFAELRLGSLPSGVVSGDLESPFSVMLHKMGKTIGKATALPVNSFEELDPPIVEDLKSKFNNFLNVGPFNLTTPPPSANITDEYGCIAWLDKQEPGSVAYIGFGTVATPPPNELKAMAEALEESKTPFLWSLKDLFKSFFPEGFLERTSEYGKIVSWAPQVQVLSHGSVGVFINHCGWNSVLESIAAGVPVICRPFFGDHQLNAWMVEKVWKIGVKIEGGVFTKDGTMLALDLVLSKDKRNTELKQQIGMYKELALNAVGPSGSSAENFKKLVDIITSCN,seq_41e5713da20b838c,2-deoxy-6-phospho-d-gluconate +fold1_MD_idx002283,test,O=C(CO)COP(=O)(O)O,MAPRKFFVGGNWKMNGDKKSLGELIHTLNGAKLSADTEVVCGAPSIYLDFARQKLDAKIGVAAQNCYKVPKGAFTGEISPAMIKDIGAAWVILGHSDRRHVFGESDELIGQKVAHALAEGLGVIACIGEKLDEREAGITEKVVFEQTKAIADNVKDWSKVVLAYDPVWAIGTGKTATPQQAQEVHEKLRGWLKSHVSDAVAQSTRIIYGGSVTGGNCKELASQHDVDGFLVGGASLKPEFVDIINAKH,seq_8d9a453e2fcd8789,d-galactose +fold1_WT_idx002283,test,OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,MNMSCKFEIVLLVSWWLLLVLVFGVESSMFSEFDRLDFPKHFIFGASSCAYQVEGAAFEDGRTLSTFDIAAHSGHLPGNGDITSDEYHKYKEDVELMVETGLDAYRFSISWSRLIPNGRGPVNPKGLEYYNNLVNALLTKGTQPHVTLLHSDLPQALRDEYGGLFISPKFIDDFVAYADVCFREFGDRVLHWTTFNEANFLAFGDENTPASALYLSAHHLLLAHASATRLYRENYQASQRGFIGINVYAYDFIPETNTEVDVIAAKRARDFFIGWFVQPLMNGEYPLTMRKNGGPRLPKFTPNETELLTGSYDFIGLNYYTAKTVKDDPVMLTVEPRNYYTDQGLISSYLGNIDPYQGHPFFNTPWGLHDVLQQFKQVYGNPPVYIHENGEVGDHDADYDKLINDIPRVEYLQGHIRAVLDAVRNGSNVKGYFVWSFLDMYELMYGTKFTFGLYYIDFNDPKLTRHPKLSQKWYSRFLKGEKASTKASIHTPNEAETHTYFY,seq_46055ffc816ecf03,d-galactose +fold1_WT_idx002285,test,COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,MNMSCKFEIVLLVSWWLLLVLVFGVESSMFSEFDRLDFPKHFIFGASSCAYQVEGAAFEDGRTLSTFDIAAHSGHLPGNGDITSDEYHKYKEDVELMVETGLDAYRFSISWSRLIPNGRGPVNPKGLEYYNNLVNALLTKGTQPHVTLLHSDLPQALRDEYGGLFISPKFIDDFVAYADVCFREFGDRVLHWTTFNEANFLAFGDENTPASALYLSAHHLLLAHASATRLYRENYQASQRGFIGINVYAYDFIPETNTEVDVIAAKRARDFFIGWFVQPLMNGEYPLTMRKNGGPRLPKFTPNETELLTGSYDFIGLNYYTAKTVKDDPVMLTVEPRNYYTDQGLISSYLGNIDPYQGHPFFNTPWGLHDVLQQFKQVYGNPPVYIHENGEVGDHDADYDKLINDIPRVEYLQGHIRAVLDAVRNGSNVKGYFVWSFLDMYELMYGTKFTFGLYYIDFNDPKLTRHPKLSQKWYSRFLKGEKASTKASIHTPNEAETHTYFY,seq_46055ffc816ecf03,nadp+ +fold1_WT_idx002286,test,OC[C@H]1O[C@@H]([O+]=c2cc3oc(-c4ccc(O)c(O)c4)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc-3c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,MNMSCKFEIVLLVSWWLLLVLVFGVESSMFSEFDRLDFPKHFIFGASSCAYQVEGAAFEDGRTLSTFDIAAHSGHLPGNGDITSDEYHKYKEDVELMVETGLDAYRFSISWSRLIPNGRGPVNPKGLEYYNNLVNALLTKGTQPHVTLLHSDLPQALRDEYGGLFISPKFIDDFVAYADVCFREFGDRVLHWTTFNEANFLAFGDENTPASALYLSAHHLLLAHASATRLYRENYQASQRGFIGINVYAYDFIPETNTEVDVIAAKRARDFFIGWFVQPLMNGEYPLTMRKNGGPRLPKFTPNETELLTGSYDFIGLNYYTAKTVKDDPVMLTVEPRNYYTDQGLISSYLGNIDPYQGHPFFNTPWGLHDVLQQFKQVYGNPPVYIHENGEVGDHDADYDKLINDIPRVEYLQGHIRAVLDAVRNGSNVKGYFVWSFLDMYELMYGTKFTFGLYYIDFNDPKLTRHPKLSQKWYSRFLKGEKASTKASIHTPNEAETHTYFY,seq_46055ffc816ecf03,nadp+ +fold1_MD_idx002287,test,O=C[C@H](O)COP(=O)(O)O,MTKIAMANFKSAMPIFKSHAYLKELEKTLKPQHFDRVFVFPDFFGLLPNSFLHFTLGVQNAYPRDCGAFTGEITSKHLEELKIHTLLIGHSERRTLLKESPSFLKEKFDFFKSKNFKIVYCIGEELTTREKGFKAVKEFLSEQLENIDLNYPNLVVAYEPIWAIGTKKSASLEDIYLTHGFLAQILNQKTPLLYGGSVNTQNAKEILGIDSVDGLLIGSASWELENFKTIISFL,seq_b0882eff7f9fbdf6,d-xylose +fold1_MD_idx002312,test,C[C@]12CCC(=O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,MNTPEHMTAVVQRYVAALNAGDLDGIVALFADDATVEDGVGSEPRSGTAAIREFYANSLKLPLAVELTQEVRAVANEAAFAFTVSFEYQGRKTVVAPIDHFRFNGAGKVVSMRALFGEKNIHAGA,seq_75107522530720f1,nad+ +fold1_MD_idx002319,test,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H]2C[C@H]1OO2,MPNYKLLYFNMRGRAEIIRYIFAYLDIKYEDHRIEQADWPKIKPTLPFGKIPVLEVEGLTLHQSLAIARYLTKNTDLAGKTELEQCQVDAVVDTLDDFMSLFPWAEENQDLKERTFNDLLTRQAPHLLKDLDTYLGDKEWFIGNYVTWADFYWDICSTTLLVLKPDLLGIYPRLVSLRNKVQAIPAISAWILKRPQTKF,seq_e05caf26404670e0,"5beta-androstane-3alpha,17beta-diol" +fold1_MD_idx002321,test,[Mg+2],MVKIVTVKTQAYQDQKPGTSGLRKRVKVFQSSANYAENFIQSIISTVEPAQRQEATLVVGGHGRFYMKEAIQLIARIAAANGIGRLVIGQNGILSTPAVSCIIRKIKAIGGIILTASHNPGGPNGDFGIKFNISNGGPAPEAITDKIFQISKTIEEYAVCPDLKVDLGVLGKQQFDLENKFKPFTVEIVDSVEAYATMLRSIFDFSALKELLSGPNRLKIRIDAMHGVVGPYVKKILCEELGAPANSAVNCVPLEDFGGHHPDPNLTYAADLVETMKSGEHDFGAAFDGDGDRNMILGKHGFFVNPSDSVAVIAANIFSIPYFQQTGVRGFARSMPTSGALDRVASATKIALYETPTGWKFFGNLMDASKLSLCGEESFGTGSDHIREKDGLWAVLAWLSILATRKQSVEDILKDHWQKYGRNFFTRYDYEEVEAEGANKMMKDLEALMFDRSFVGKQFSANDKVYTVEKADNFEYSDPVDGSISRNQGLRLIFTDGSRIVFRLSGTGSAGATIRLYIDSYEKDVAKINQDPQVMLAPLISIALKVSQLQERTGRTAPTVIT,seq_4ae26c680348901e,"3alpha,12alpha-dihydroxy-5beta-cholanate" +fold1_WT_idx002329,test,N=c1nc(O)c2nc[nH]c2[nH]1,MPSPMEDIEEILITEEQLKAKVKELGEMITRDYEGKDLVLIGVLKGAIMFMSDLSRAIDLPLSIDFMAVSSYGSSTKSSGIVKIIKDHDIDIEGKDVLIVEDIIDSGLTLAYLRETLLGRKPRSLKICTILDKPERREADVKVDYCGFKIPDKFVVGYGLDYAEKYRNLPFIGVLKPELYK,seq_4202ce3270b8584a,camphorquinone +fold1_MD_idx002332,test,CC(O)=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(=O)(O)O)O[C@@H]1O,MDLGAITKYSALHAKPNGLILQYGTAGFRTKAEHLDHVMFRMGLLAVLRSKQTKSTIGVMVTASHNPEEDNGVKLVDPLGEMLAPSWEEHATCLANAEEQDMQRVLIDISEKEAVNLQQDAFVVIGRDTRPSSEKLSQSVIDGVTVLGGQFHDYGLLTTPQLHYMVYCRNTGGRYGKATIEGYYQKLSKAFVELTKQASCSGDEYRSLKVDCANGIGALKLREMEHYFSQGLSVQLFNDGSKGKLNHLCGADFVKSHQKPPQGMEIKSNERCCSFEGDADRIVYYYHDADGHFHLIDGDKIATLISSFLKELLVEIGESLNIGVVQTAYANGSSTRYLEEVMKVPVYCTKTGVKHLHHKAQEFDIGVYFEANGHGTALFSTAVEMKIKQSAEQLEDKKRKAAKMLENIIDLFNQAAGDAISDMLVIEAILALKGLTVQQWDALYTDLPNRQLKVQVADRRVISTTDAERQAVTPPGLQEAINDLVKKYKLSRAFVRPSGTEDVVRVYAEADSQESADHLAHEVSLAVFQLAGGIGERPQPGF,seq_fc1ebe2f6318f62d,estradiol-17beta +fold1_MD_idx002351,test,CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C,MAEQLVEAPAYARTLDRAVEYLLSCQKDEGYWWGPLLSNVTMEAEYVLLCHILDRVDRDRMEKIRRYLLHEQREDGTWALYPGGPPDLDTTIEAYVALKYIGMSRDEEPMQKALRFIQSQGGIESSRVFTRMWLALVGEYPWEKVPMVPPEIMFLGKRMPLNIYEFGSWARATVVALSIVMSRQPVFPLPERARVPELYETDVPPRRRGAKGGGGWIFDALDRALHGYQKLSVHPFRRAAEIRALDWLLERQAGDGSWGGIQAPWFYALIALKILDMTQHPAFIKGWEGLELYGVELDYGGWMFQASISPVWDTGLAVLALRAAGLPADHDRLVKAGEWLLDRQITVPGDWAVKRPNLKPGGFAFQFDNVYYPDVDDTAVVVWALNTLRLPDERRRRDAMTKGFRWIVGMQSSNGGWGAYDVDNTSDLPNHIPFCDFGEVTDPPSEDVTAHVLECFGSFGYDDAWKVIRRAVEYLKREQKPDGSWFGRWGVNYLYGTGAVVSALKAVGIDTREPYIQKALDWVEQHQNPDGGWGEDCRSYEDPAYAGKGASTPSQTAWALMALIAGGRAESEAARRGVQYLVETQRPDGGWDEPYYTGTGFPGDFYLGYTMYRHVFPTLALGRYKQAIERR,seq_860fab8b463a2134,5beta-androstane-17beta-ol-3-one +fold1_MD_idx002356,test,CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C,MAEQLVEAPAYARTLDRAVEYLLSCQKDEGYWWGPLLSNVTMEAEYVLLCHILDRVDRDRMEKIRRYLLHEQREDGTWALYPGGPPDLDTTIEAYVALKYIGMSRDEEPMQKALRFIQSQGGIESSRVFTRMWLALVGEYPWEKVPMVPPEIMFLGKRMPLNIYEFGSWARATVVALSIVMSRQPVFPLPERARVPELYETDVPPRRRGAKGGGGWIFDALDRALHGYQKLSVHPFRRAAEIRALDWLLERQAGDGSWGGIQPPWFYALIALKILDMTQHPAFIKGWEGLELYGVELDYGGWMFQASISPVWDTGLAVLALRAAGLPADHDRLVKAGEWLLDRQITVPGDWAVKRPNLKPGGFAFQFDNVYYPDVDDTAVVVWALNTLRLPDERRRRDAMTKGFRWIVGMQSSNGGWGAYDVDNTSDLPNHIPACDFGEVTDPPSEDVTAHVLECFGSFGYDDAWKVIRRAVEYLKREQKPDGSWFGRWGVNYLYGTGAVVSALKAVGIDTREPYIQKALDWVEQHQNPDGGWGEDCRSYEDPAYAGKGASTPSQTAWALMALIAGGRAESEAARRGVQYLVETQRPDGGWDEPYYTGTGFPGDFYLGYTMYRHVFPTLALGRYKQAIERR,seq_b89d5b44a78181eb,"9alpha,11beta-prostaglandin f2" +fold1_MD_idx002357,test,CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C,MAEQLVEAPAYARTLDRAVEYLLSCQKDEGYWWGPLLSNVTMEAEYVLLCHILDRVDRDRMEKIRRYLLHEQREDGTWALYPGGPPDLDTTIEAYVALKYIGMSRDEEPMQKALRFIQSQGGIESSRVFTRMWLALVGEYPWEKVPMVPPEIMFLGKRMPLNIYEFGSWARATVVALSIVMSRQPVFPLPERARVPELYETDVPPRRRGAKGGGGWIFDALDRALHGYQKLSVHPFRRAAEIRALDWLLERQAGDGSWGGIQPPWFYALIALKILDMTQHPAFIKGWEGLELYGVELDYGGWMFQASISPVWDTGLAVLALRAAGLPADHDRLVKAGEWLLDRQITVPGDWAVKRPNLKPGGFAFQFDNVYYPDVDDTAVVVWALNTLRLPDERRRRDAMTKGFRWIVGMQSSNGGWGAYDVDNTSDLPNHIPFCDAGEVTDPPSEDVTAHVLECFGSFGYDDAWKVIRRAVEYLKREQKPDGSWFGRWGVNYLYGTGAVVSALKAVGIDTREPYIQKALDWVEQHQNPDGGWGEDCRSYEDPAYAGKGASTPSQTAWALMALIAGGRAESEAARRGVQYLVETQRPDGGWDEPYYTGTGFPGDFYLGYTMYRHVFPTLALGRYKQAIERR,seq_e13884ccdb6e25c6,isatin +fold1_WT_idx002364,test,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MSMTLGYWDIRGLAHAIRLLLEYTDSSYEEKKYTMGDAPDYDRSQWLNEKFKLGLDFPNLPYLIDGAHKITQSNAILCYIARKHNLCGETEEEKIRVDILENQAMDVSNQLARVCYSPDFEKLKPEYLEELPTMMQHFSQFLGKRPWFVGDKITFVDFLAYDVLDLHRIFEPNCLDAFPNLKDFISRFEGLEKISAYMKSSRFLPKPLYTRVAVWGNK,seq_26a68a23f298abf1,"5alpha-androstane-3alpha,17beta-diol" +fold1_MD_idx002366,test,C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O,MTSENPLLALREKISALDEKLLALLAERRELAVEVGKAKLLSHRPVRDIDRERDLLERLITLGKAHHLDAHYITRLFQLIIEDSVLTQQALLQQHLNKINPHSARIAFLGPKGSYSHLAARQYAARHFEQFIESGCAKFADIFNQVETGQADYAVVPIENTSSGAINDVYDLLQHTSLSIVGEMTLTIDHCLLVSGTTDLSTINTVYSHPQPFQACSKFLNRYPHWKIEYTESTSAAMEKVAQAKSPHVAALGSEAGGTLYGLQVLERIEANQRQNFTRFVVLARKAINVSDQVPAKTTLLMATGQQAGALVEALLVLRNHNLIMTRLESRPIHGNPWEEMFYLDIQANLESAEMQKALKELGEITRSMKVLGCYPSENVVPVDPT,seq_d7dffafdc2f748a8,17alpha-hydroxyprogesterone +fold1_MD_idx002390,test,O=P([O-])([O-])OP(=O)([O-])[O-],MSQDENIVKAVEESAEPAQVILGEDGKPLSKKALKKLQKEQEKQRKKEERALQLEAEREAREKKAAAEDTAKDNYGKLPLIQSRDSDRTGQKRVKFVDLDEAKDSDKEVLFRARVHNTRQQGATLAFLTLRQQASLIQGLVKANKEGTISKNMVKWAGSLNLESIVLVRGIVKKVDEPIKSATVQNLEIHITKIYTISETPEALPILLEDASRSEAEAEAAGLPVVNLDTRLDYRVIDLRTVTNQAIFRIQAGVCELFREYLATKKFTEVHTPKLLGAPSEGGSSVFEVTYFKGKAYLAQSPQFNKQQLIVADFERVYEIGPVFRAENSNTHRHMTEFTGLDMDMAFEEHYHEVLDTLSELFVFIFSELPKRFAHEIELVRKQYPVEEFKLPKDGKMVRLTYKEGIEMLRAAGKEIGDFEDLSTENEKFLGKLVRDKYDTDFYILDKFPLEIRPFYTMPDPANPKYSNSYDFFMRGEEILSGAQRIHDHALLQERMKAHGLSPEDPGLKDYCDGFSYGCPPHAGGGIGLERVVMFYLDLKNIRRASLFPRDPKRLRP,seq_e680353d397e7738,d-ribose +fold1_MD_idx002413,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MLKIFNTLTRQKEEFKPIHAGEVGMYVCGITVYDLCHIGHGRTFVAFDVVARYLRFLGYKLKYVRNITDIDDKIIKRANENGESFVAMVDRMIAEMHKDFDALNILRPDMEPRATHHIAEIIELTEQLIAKGHAYVADNGDVMFDVPTDPTYGVLSRQDLDQLQAGARVDVVDDKRNPMDFVLWKMSKEGEPSWPSPWGAGRPGWHIECSAMNCKQLGNHFDISGGGSDLMFPHSENEIAQSTCAHDGQYVNYWMHSGMVMVDREKMSKSLGNFFTVRDVLKYYDAETVRYFLMSGHYRSQLNYSEENLKQARAALERLYTALRGTDKTVAPAGGEAFEARFIEAMDDDFNTPEAYSVLFDMAREVNRLKAEDMAAANAMASHLRKLSAVLGLLEQEPEAFLQSGAQADDSEVAEIEALIQQRLDARKAKDWAAADAARDRLNEMGIVLEDGPQGTTWRRK,seq_856183dc65b1eea5,mg2+ +fold1_MD_idx002418,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MDGLVAQCSARLLQQEKEIKSLTAEIDRLKNCGHLEDSPSLDQLREENLKLKYRLNILQRSLQAEKRRRPTKNMININSRLQDVFGCAIKAAYPDLDNPPLVVTPSQQPKFGDYQCNSAMGISQMLKAKEQKVNPRGIAENITKHLPNNEYIDRVEIAGPGFINVHLRKDFVSEQLTNLLVNGIQLPALGENKKVIVDFSSPNIAKEMHVGHLRSTIIGESMSRLFEFAGYDVLRLNHVGDWGTQFGMLIAHLQDQFPDYLTVSPPIGDLQAFYKESKKRFDTEEEFKKRAYQCVVSLQSKDPDFIKAWNLICDVSRAEFNKIYDALDITLIERGESFYQDRMKDIVKEFEDKGYVQVDDGRKIVFVPGCSIPLTIVKSDGGFTYDTSDLAAIKQRLFEEKANKIIYVVDNGQAVHFQTIFAAAQMIGWYDPKVTQVTHVGFGVVLGEDKKKFKTRSGETVRLVDLLGEGLKRSMDKLKEKERDKVLTEEELTAAQTSIAYGCIKYADLSHNRLNDYIFSFDKMLDDRGNTAAYLLYAFTRIRSIARLANVDEEMLQKAARETKIVLDHEKEWKLGRCILRFPEILQKMLDDLFLHTLYDYIYELATTFTEFYDSCYCVEKDRQTGKVLKVNMWRMLLCEAVAAVMAKGFDILGIKPVQRM,seq_a7e4b984ad566c35,2-dehydropantoate +fold1_MD_idx002425,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MTKPIVFSGAQPSGELTIGNYMGALRQWVNMQDDYHCIYCIVDQHAITVRQDAQKLRKATLDTLALYLACGIDPEKSTIFVQSHVPEHAQLGWALNCYTYFGELSRMTQFKEKSARYAENINAGLFDYSVLMAADILLYQTNLVPVGEDQKQHLELSRDIAQRFNALYGEIFKVPEPFIPKSGARVMSLLEPTKKMSKSDDNRNNVIGLLEDPKSVVKKIKRAVTDSDEPPVVRYDVQNKAGVSNLLDILSAVTGQSIPELEKQFEGKMYGHLKGEVADAVSGMLTELQERYHRFRNDEAFLQQVMKDGAEKASAHASRTLKAVYEAIGFVAKP,seq_1ad77a8d85c194ab,(s)-2-acetolactate +fold1_WT_idx002428,test,N[C@@H](CS)C(=O)O,MSKIYEDNSLTIGHTPLVRLNRIGNGRILAKVESRNPSFSVKCRIGANMIWDAEKRGVLKPGVELVEPTSGNTGIALAYVAAARGYKLTLTMPETMSIERRKLLKALGANLVLTEGAKGMKGAIQKAEEIVASDPQKYLLLQQFSNPANPEIHEKTTGPEIWEDTDGQVDVFISGVGTGGTLTGVTRYIKGTKGKTDLITVAVEPTDSPVIAQALAGEEIKPGPHKIQGIGAGFIPGNLDLKLIDKVVGITNEEAISTARRLMEEEGILAGISSGAAVAAALKLQEDESFTNKNIVVILPSSGERYLSTALFADLFTEKELQQ,seq_14ff0d40e7497e3d,mn2+ +fold1_MD_idx002428,test,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MTKPIVFSGAQPSGELTIGNYMGALRQWVNMQDDYHCIYCIVDQHAITVRQDAQKLRKATLDTLALYLACGIDPEKSTIFVQSHVPEHAQLGWALNCYTYFGELSRMTQFKDKSARYAENINAGLFDYPVLMEADILLYQTNLVPVGEDQKQHLELSRDIAQRFNALYGEIFKVPEPFIPKSGARVMSLLEPTKKMSKSDDNRNNVIGLLEDPKSVVKKIKRAVTDSDEPPVVRYDVQNKAGVSNLLDILSAVTGQSIPELEKQFEGKMYGHLKGEVADAVSGMLTELQERYHRFRNDEAFLQQVMKDGAEKASAHASRTLKAVYEAIGFVAKP,seq_c421230f4680f8b3,mn2+ +fold1_MD_idx002429,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MTKPIVFSGAQPSGELTIGNYMGALRQWVNMQDDYHCIYCIVDQHAITVRQDAQKLRKATLDTLALYLACGIDPEKSTIFVQSHVPEHAQLGWALNCYTYFGELSRMTQFKDKSARYAENINAGLFDYPVLMAADILLYQTNLVPVGEDQKQHLELSRDIAQRFNALYGEIFKVPEPFIPKSGARVMSLLEPTKKISKSDDNRNNVIGLLEDPKSVVKKIKRAVTDSDEPPVVRYDVQNKAGVSNLLDILSAVTGQSIPELEKQFEGKMYGHLKGEVADAVSGMLTELQERYHRFRNDEAFLQQVMKDGAEKASAHASRTLKAVYEAIGFVAKP,seq_dbfb04406be34eec,homoisocitrate +fold1_WT_idx002432,test,O=C(O)c1cc(S)ccc1[N+](=O)[O-],MNTLEQTIGNTPLVKLQRLGPDNGSEIWVKLEGNNPAGSVKDRAALSMIVEAEKRGEIKPGDVLIEATSGNTGIALAMIAALKGYRMKLLMPDNMSQERRAAMRAYGAELILVTKEQGMEGARDLALAMSERGEGKLLDQFNNPDNPYAHYTTTGPEIWRQTSGRITHFVSSMGTTGTITGVSRFLREQEKPVTIVGLQPEEGSSIPGIRRWPAEYMPGIFNASLVDEVLDIHQNDAENTMRELAVREGIFCGVSSGGAVAGALRVARATPGAIVVAIICDRGDRYLSTGVFGEEHFSQGAGI,seq_89de7ff91fcede26,nadh +fold1_MD_idx002438,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MAQHEVSMPPKYDHRAVEAGRYEWWLKGKFFEATGDPNKRPFTIVIAPPNVTGKLHLGHAWDTTLQDIITRMKRMQGYDVLWLPGMDHAGIATQAKVEEKLRQQGLSRYDLGREKFLEETWKWKEEYAGHIRSQWAKLGLGLDYTRERFTLDEGLSKAVREVFVSLYRKGLIYRGEYIINWDPVTKTALSDIEVVYKEVKGALYHMRYPLADGSGFIEVATTRPETMLGDTAVAVHPDDERYKHLIGKMVKLPIVGREIPIIADEYVDMEFGSGAVKITPAHDPNDFEIGNRHNLPRILVMNEDGTMNENAMQYQGLDRFECRKQIVRDLQEQGVLFKIEEHVHSVGHSERSGAVIEPYLSTQWFVKMKPLAEAAIKLQQTDGKVQFVPERFEKTYLHWLENIRHWCISRQLWWGHRIPAWYHKETGEIYVDHEPPKDIENWEQDPDVLDTWFSSALWPFSTMGWPDTDSPDYKRYYPTDVLVTGYDIIFFWVSRMIFQGLEFTGKRPFKDVLIHGLVRDAQGRKMSKSLGNGVDPMDVIDQYGADALRYFLATGSSPGQDLRFSTEKVEATWNFANKIWNASRFALMNMGGMTYEELDLSGEKTVADHWILTRLNETIETVTKLAEKYEFGERGRTLYNFIWDDLCDWYIEMAKLPLYGDDEAAKKTTRSVLAYVLDNTMRLLHPFMPFITEEIWQNLPHEGESITVAPWPQVRPELSNEEAAEEMRMLVDIIRAVRNVRAEVNTPPSKPIALYIKTKDEHVRAALLKNRAYLERFCNPSELLIDTNVPAPDKAMTAVVTGAELIMPLEGLINIEEEIKRLEKELDKWNKEVERVEKKLANEGFLAKAPAHVVEEERRKRQDYIEKREAVKARLAELKR,seq_2b606d378e2199f8,nad+ +fold1_MD_idx002454,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSQTHKHAIPANIADRCLINPEQYETKYKQSINDPDTFWGEQGKILDWITPYQKVKNTSFAPGNVSIKWYEDGTLNLAANCLDRHLQENGDRTAIIWEGDDTSQSKHISYRELHRDVCRFANTLLDLGIKKGDVVAIYMPMVPEAAVAMLACARIGAVHSVIFGGFSPEAVAGRIIDSSSRLVITADEGVRAGRSIPLKKNVDDALKNPNVTSVEHVIVLKRTGSDIDWQEGRDLWWRDLIEKASPEHQPEAMNAEDPLFILYTSGSTGKPKGVLHTTGGYLVYAATTFKYVFDYHPGDIYWCTADVGWVTGHSYLLYGPLACGATTLMFEGVPNWPTPARMCQVVDKHQVNILYTAPTAIRALMAEGDKAIEGTDRSSLRILGSAGEPINPEAWEWYWKKIGKEKCPVVDTWWQTETGGFMITPLPGAIELKAGSATRPFFGVQPALVDNEGHPQEGATEGNLVITDSWPGQARTLFGDHERFEQTYFSTFKNMYFSGDGARRDEDGYYWITGRVDDVLNVSGHRLGTAEIESALVAHPKIAEAAVVGIPHAIKGQAIYAYVTLNHGEEPSPELYAEVRNWVRKEIGPLATPDVLHWTDSLPKTRSGKIMRRILRKIAAGDTSNLGDTSTLADPGVVEKLLEEKQAIAMPS,seq_25c2758bf7eeff63,nad+ +fold1_WT_idx002464,test,C=C(OP(=O)(O)O)C(=O)O,MEKFLIIAGPCAIESESLVLRVAEKIRELQDKFRDVEFVFKSSFDKANRSSIHSFRGHGLDYGLKALRRVKEEFGLKTTTDIHESWQAEPVGEVVDIIQIPAFLCRQTDLLLAAAKTGKPVNVKKGQFLAPWDTKNVVEKLKFGGAKEIYLTERGTSFGYNNLVVDFRSLPIMKQYAKVIYDATHSVQLPGGLGDKSGGMREFIFPLLRAAVAVGCDGVFMETHPEPEKALSDSATQLPLGELDGIVEAILEIKQVAEKYYEKPANV,seq_026f02be462a7b2e,dimethylglyoxal +fold1_WT_idx002466,test,[Mn+2],MEKFLIIAGPCAIESESLVLRVAEKIRELQDKFRDVEFVFKSSFDKANRSSIHSFRGHGLDYGLKALRRVKEEFGLKTTTDIHESWQAEPVGEVVDIIQIPAFLCRQTDLLLAAAKTGKPVNVKKGQFLAPWDTKNVVEKLKFGGAKEIYLTERGTSFGYNNLVVDFRSLPIMKQYAKVIYDATHSVQLPGGLGDKSGGMREFIFPLLRAAVAVGCDGVFMETHPEPEKALSDSATQLPLGELDGIVEAILEIKQVAEKYYEKPANV,seq_026f02be462a7b2e,succinate semialdehyde +fold1_MD_idx002481,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPLQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNYSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP,seq_66a8a56b363ce9e6,phenazine ethosulfate +fold1_WT_idx002485,test,CC(C)CC(=O)C(=O)O,MSSWDVSMSNHAGLVFNPIRTVSDNAKPSPSPKPIIKLSVGDPTLDKNLLTSAAQIKKLKEAIDSQECNGYFPTVGSPEAREAVATWWRNSFVHKEELKSTIVKDNVVLCSGGSHGILMAITAICDAGDYALVPQPGFPHYETVCKAYGIGMHFYNCRPENDWEADLDEIRRLKDDKTKLLIVTNPSNPCGSNFSRKHVEDIVRLAEELRLPLFSDEIYAGMVFKGKDPNATFTSVADFETTVPRVILGGTAKNLVVPGWRLGWLLYVDPHGNGPSFLEGLKRVGMLVCGPCTVVQAALGEALLNTPQEHLDQIVAKIEESAMYLYNHIGECIGLAPTMPRGAMYLMSRIDLEKYRDIKTDVEFFEKLLEEENVQVLPGTIFHAPGFTRLTTTRPVEVYREAVERIKAFCQRHAAV,seq_1314b63585d53fbc,methanol +fold1_MD_idx002494,test,CCCC=O,MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPLQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNNSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP,seq_5cb1c948159a9237,d-glucose +fold1_MD_idx002500,test,CCCC=O,MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPLQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNYSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP,seq_66a8a56b363ce9e6,"d-glucono-1,5-lactone" +fold1_MD_idx002502,test,CCCCCCCO,MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPLQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNNSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP,seq_5cb1c948159a9237,d-mannoheptose +fold1_WT_idx002507,test,CSCC[C@H](N)C(=O)O,MNYARFITAASAARNPSPIRTMTDILSRGPKSMISLAGGLPNPNMFPFKTAVITVENGKTIQFGEEMMKRALQYSPSAGIPELLSWLKQLQIKLHNPPTIHYPPSQGQMDLCVTSGSQQGLCKVFEMIINPGDNVLLDEPAYSGTLQSLHPLGCNIINVASDESGIVPDSLRDILSRWKPEDAKNPQKNTPKFLYTVPNGNNPTGNSLTSERKKEIYELARKYDFLIIEDDPYYFLQFNKFRVPTFLSMDVDGRVIRADSFSKIISSGLRIGFLTGPKPLIERVILHIQVSTLHPSTFNQLMISQLLHEWGEEGFMAHVDRVIDFYSNQKDAILAAADKWLTGLAEWHVPAAGMFLWIKVKGINDVKELIEEKAVKMGVLMLPGNAFYVDSSAPSPYLRASFSSASPEQMDVAFQVLAQLIKESL,seq_5cd8855e65726be0,"1,4-benzoquinone" +fold1_WT_idx002513,test,CC(C)[C@H](N)C(=O)O,MAAAALGQIWARKLLSVPWLLCGPRRYASSSFKAADLQLEMTQKPHKKPGPGEPLVFGKTFTDHMLMVEWNDKGWGQPRIQPFQNLTLHPASSSLHYSLQLFEGMKAFKGKDQQVRLFRPWLNMDRMLRSAMRLCLPSFDKLELLECIRRLIEVDKDWVPDAAGTSLYVRPVLIGNEPSLGVSQPTRALLFVILCPVGAYFPGGSVTPVSLLADPAFIRAWVGGVGNYKLGGNYGPTVLVQQEALKRGCEQVLWLYGPDHQLTEVGTMNIFVYWTHEDGVLELVTPPLNGVILPGVVRQSLLDMAQTWGEFRVVERTITMKQLLRALEEGRVREVFGSGTACQVCPVHRILYKDRNLHIPTMENGPELILRFQKELKEIQYGIRAHEWMFPV,seq_4761c8150dac0a0a,glycolate +fold1_WT_idx002514,test,N[C@@H](CO)C(=O)O,MDYMYGPGRHHLFVPGPVNIPEPVIRAMNRNNEDYRSPAIPALTKTLLEDVKKIFKTTSGTPFLFPTTGTGAWESALTNTLSPGDRIVSFLIGQFSLLWIDQQKRLNFNVDVVESDWGQGANLQVLASKLSQDENHTIKAICIVHNETATGVTNDISAVRTLLDHYKHPALLLVDGVSSICALDFRMDEWGVDVALTGSQKALSLPTGLGIVCASPKALEATKTSKSLKVFFDWNDYLKFYKLGTYWPYTPSIQLLYGLRAALDLIFEEGLENIIARHARLGKATRLAVEAWGLKNCTQKEEWISNTVTAVMVPPHIDGSEIVRRAWQRYNLSLGLGLNKVAGKVFRIGHLGNVNELQLLGCLAGVEMILKDVGYPVVMGSGVAAASTYLQHHIPLIPSRI,seq_7dfbe5eb6b5f29cd,glycolate +fold1_MD_idx002529,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSEKMVAIMKTKPGYGAELVEVDVPKPGPGEVLIKVLATSICGTDLHIYEWNEWAQSRIKPPQIMGHEVAGEVVEIGPGVEGIEVGDYVSVETHIVCGKCYACRRGQYHVCQNTKIFGVDTDGVFAEYAVVPAQNIWKNPKSIPPEYATLQEPLGNAVDTVLAGPISGKSVLITGAGPLGLLGIAVAKASGAYPVIVSAPSDFRRELAKKVGADYVINPFEEDVVKEVMDITDGNGVDVFLEFSGAPKALEQGLQAVTPAGRVSLLGLYPGKVTIDFNNLIIFKALTIYGITGRHLWETWYTVSRLLQSGKLNLDPIITHKYKGFDKYEEAFELMRAGKTGKVVFMLK,seq_3032994c543ae743,sn-glycerol 3-phosphate +fold1_WT_idx002532,test,Nc1ccccc1C(=O)C[C@H](N)C(=O)O,MNYARFITAASAARNPSPIRTMTDILSRGPKSMISLAGGLPNPNMFPFKTAVITVENGKTIQFGEEMMKRALQYSPSAGIPELLSWLKQLQIKLHNPPTIHYPPSQGQMDLCVTSGSQQGLCKVFEMIINPGDNVLLDEPAYSGTLQSLHPLGCNIINVASDESGIVPDSLRDILSRWKPEDAKNPQKNTPKFLYTVPNGNNPTGNSLTSERKKEIYELARKYDFLIIEDDPYYFLQFNKFRVPTFLSMDVDGRVIRADSFSKIISSGLRIGFLTGPKPLIERVILHIQVSTLHPSTFNQLMISQLLHEWGEEGFMAHVDRVIDFYSNQKDAILAAADKWLTGLAEWHVPAAGMFLWIKVKGINDVKELIEEKAVKMGVLMLPGNAFYVDSSAPSPYLRASFSSASPEQMDVAFQVLAQLIKESL,seq_5cd8855e65726be0,4-(methoxymethyl)phenol +fold1_MD_idx002537,test,C[C@@H](O)[C@H](N)C(=O)O,MSEKMVAIMKTKPGYGAELVEVDVPKPGPGEVLIKVLATSICGTDLHIYEWNEWAQSRIKPPQIMGHEVAGEVVEIGPGVEGIEVGDYVSVETHIVCGKCYACRRGQYHVCQNTKIFGVDTDGVFAEYAVVPAQNIWKNPKSIPPEYATLQEPLGNAVDTVLAGPISGKSVLITGAGPLGLLGIAVAKASGAYPVIVSEPSDFARELAKKVGADYVINPFEEDVVKEVMDITDGNGVDVFLEFSGAPKALEQGLQAVTPAGRVSLLGLYPGKVTIDFNNLIIFKALTIYGITGRHLWETWYTVSRLLQSGKLNLDPIITHKYKGFDKYEEAFELMRAGKTGKVVFMLK,seq_d7a923f4df425b9e,beta-d-glucose +fold1_WT_idx002542,test,C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O,MKTLSPAVITLLWRQDAAEFYFSRLSHLPWAMLLHSGYADHPYSRFDIVVAEPICTLTTFGKETVVSESEKRTTTTDDPLQVLQQVLDRADIRPTHNEDLPFQGGALGLFGYDLGRRFESLPEIAEQDIVLPDMAVGIYDWALIVDHQRHTVSLLSHNDVNARRAWLESQQFSPQEDFTLTSDWQSNMTREQYGEKFRQVQEYLHSGDCYQVNLAQRFHATYSGDEWQAFLQLNQANRAPFSAFLRLEQGAILSLSPERFILCDNSEIQTRPIKGTLPRLPDPQEDSKQAVKLANSAKDRAENLMIVDLMRNDIGRVAVAGSVKVPELFVVEPFPAVHHLVSTITAQLPEQLHASDLLRAAFPGGSITGAPKVRAMEIIDELEPQRRNAWCGSIGYLSFCGNMDTSITIRTLTAINGQIFCSAGGGIVADSQEEAEYQETFDKVNRILKQLEK,seq_58e95f7a1ef5230f,beta-d-glucose +fold1_MD_idx002543,test,N[C@@H](CO)C(=O)O,MILVTGSSGQIGTELVPYLAEKYGKKNVIASDIVQRDTGGIKFITLDVSNRDEIDRAVEKYSIDAIFHLAGILSAKGEKDPALAYKVNMNGTYNILEAAKQHRVEKVVIPSTAGVFGPETPKNKVPSITITRPRTMYGVTKIAAELLGQYYYEKFGLDVRSLRYPGIISYKAEPTAGTTDYAVEIFYYAVKREKYKCYLAPNRALPMMYMPDALKALVDLYEADRDKLVLRNGYNVTAYTFTPSELYSKIKERIPEFEIEYKEDFRDKIAATWPESLDSSEASNEWGFSIEYDLDRTIDDMIDHISEKLGIEGKHAL,seq_dbd3ddca607e0bf9,beta-d-glucose +fold1_WT_idx002553,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSARLNNLLQHIAVKDKDSDTMRHLKQRMALASLANQFTVGKDHLKQLMLYMVHQMIEGLEGRESTLRMLPSYVYKTDPSKATGVFYALDLGGTNFRVLRVTCKEGRVADRVDAKFVIPQQALQGTAEDLFGFIAQSVKKMMEQKAPEDLNRTVPLGFTFSFPTEQKGVDHGFLIKWTKGFSTRGVEGKDVVELLQKALKRMEVKVKVVALCNDTVGTLITNYFFDPDTQVGVIIGTGSNACYFEDAYAVTKEPSVAARGTTQTPINMECGNFDSKYKFVLPVTAYDEAMDAVTPNRNFQTQEKMVSGMYLGEISRRMIAHLAELHCLPSALASKMAKPWSFETKFMGMISADRMPGLQFTRQVFQELFQVDVTDVADLHVIRDVCCLVRGRAAQISAMFCSAPLVKTRKEGRATVAIDGSVFEKTPSFRRLLQQNMNAILGPGCDVTTALARDGSGIGAAFISALVVNDK,seq_d087e3641ccaa4f6,benzyl alcohol +fold1_MD_idx002560,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MASSASKTNIGVFTNPQHDLWISEASPSLESVQKGEELKEGEVTVAVRSTGICGSDVHFWKHGCIGPMIVECDHVLGHESAGEVIAVHPSVKSIKVGDRVAIEPQVICNACEPCLTGRYNGCERVDFLSTPPVPGLLRRYVNHPAVWCHKIGNMSYENGAMLEPLSVALAGLQRAGVRLGDPVLICGAGPIGLITMLCAKAAGACPLVITSRNEGRLKFAKEICPEVVTHKVERLSAEESAKKIVESFGGIEPAVALECTGVESSIAAAIWAVKFGGKVFVIGVGKNEIQIPFMRASVREVDLQFQYRYCNTWPRAIRLVENGLVDLTRLVTHRFPLEDALKAFETASDPKTGAIKVQIQSLE,seq_d0ab7f2633572074,4-methoxybenzyl alcohol +fold1_MD_idx002562,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MASSASKTNIGVFTNPQHDLWISEASPSLESVQKGEELKEGEVTVAVRSTGICGSDVHFWKHGCIGPMIVECDHVLGHESAGEVIAVHPSVKSIKVGDRVAIEPQVICNACEPCLTGRYNGCERVDFLSTPPVPGLLRRYVNHPAVWCHKIGNMSYENGAMLEPLSVALAGLQRAGVRLGDPVLICGAGPIGLITMLCAKAAGACPLVITSRDEGRLKFAKEICPEVVTHKVERLSAEESAKKIVESFGGIEPAVALECTGVESSIAAAIWAVKFGGKVFVIGVGKNEIQIPFMRASVREVDLQFQYRYCNTWPRAIRLVENGLVDLTRLVTHRFPLEDALKAFETASDPKTGAIKVQIQSLE,seq_a8c2ed447d782942,"2,4-hexadien-1-ol" +fold1_MD_idx002565,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MHVNGKVALVTGAAQGAGRAFAEALLLKGAKVALVDWNLEAGVQCKAALDEQFEPQKTLFIQCDVADQQQLRDTFRKVVDHFGRLDILVNNAGVNNEKNWEKTLQINLVSVISGTYLGLDYMSKQNGGEGGIIINMSSLAGLMPVAQQPVYCASKHGIVGFTRSAALAANLMNSGVRLNAICPGFVNTAILESIEKEENMGQYIEYKDHIKDMIKYYGILDPPLIANGLITLIEDDALNGAIMKITTSKGIHFQDYDTTPFQAKTQ,seq_fd838c3eee990127,"2,4-hexadien-1-ol" +fold1_MD_idx002569,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MGWSCLVTGAGGLLGQRIVRLLVEEKELKEIRALDKAFRPELREEFSKLQNRTKLTVLEGDILDEPFLKRACQDVSVVIHTACIIDVFGVTHRESIMNVNVKGTMLLLEACVQASVPVFIYTSSIEVAGPNSYKEIIQNGHEEEPLENTWPTPYPYSKKLAEKAVLAANGWNLKNGDTLYTCALRPTYIYGEGGPFLSASINEALNNNGILSSVGKFSTVNPVYVGNVAWAHILALRALRDPKKAPSVRGQFYYISDDTPHQSYDNLNYILSKEFGLRLDSRWSLPLTLMYWIGFLLEVVSFLLSPIYSYQPPFNRHTVTLSNSVFTFSYKKAQRDLAYKPLYSWEEAKQKTVEWVGSLVDRHKETLKSKTQ,seq_51e75d29985979c5,d-galactose +fold1_WT_idx002571,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MASPRELTQNPLKKIWMPYSNGRPALHASQRGVCMTNCPTLIVMVGLPARGKTYISKKLTRYLNWIGVPTREFNVGQYRRDMVKTYKSFEFFLPDNEEGLKIRKQCALAALNDVRKFLSEEGGHVAVFDATNTTRERRAMIFNFGEQNGYKTFFVESICVDPEVIAANIVQVKLGSPDYVNRDSDEATEDFMRRIECYENSYESLDEEQDRDLSYIKIMDVGQSYVVNRVADHIQSRIVYYLMNIHVTPRSIYLCRHGESELNLKGRIGGDPGLSPRGREFSKHLAQFISDQNIKDLKVWTSQMKRTIQTAEALSVPYEQWKVLNEIDAGVCEEMTYEEIQDHYPLEFALRDQDKYRYRYPKGESYEDLVQRLEPVIMELERQENVLVICHQAVMRCLLAYFLDKAAEELPYLKCPLHTVLKLTPVAYGCKVESIFLNVAAVNTHRDRPQNVDISRPSEEALVTVPAHQ,seq_74413c15c010cb08,d-galactose +fold1_MD_idx002576,test,O=C1C(=O)c2ccccc2-c2ccccc21,MEGGLGRAVCLLTGASRGFGRTLAPLLASLLSPGSVLVLSARNDEALRQLEAELGAERSGLRVVRVPADLGAEAGLQQLLGALRELPRPKGLQRLLLIANAGSLGDVSKGFVDLSDSTQVNNYWALNLTSMLCLTSSVLKAFPDSPGLNRTVVNISSLCALQPFKGWALYCAGKAARDMLFQVLALEEPNVRVLNYAPGPLDTDMQQLARETSVDPDMRKGLQELKAKGKLVDCKVSAQKLLSLLEKDEFKSGAHVDFYDK,seq_fbe565f5f8bd2f24,d-galactose +fold1_WT_idx002592,test,[Mg+2],MSTDLDVVTLGEAMLMLVAGEAGPLEGAQTFHKRTAGAETNVAIGLSRLGLKVGWASRLGDDSMARYLLGEMQREGVDCSQVVCEPGERTGFQFKGRVDDGSDPPVEYHRRGSAASRMNPEHLDGRWLRRSRHLHVTGVFPALAAGTQAATRQAIATMQAAGRTISFDPNLRPTLWASPELMRETLNDLAQQCDWVLPGIEEGRFLTGHAEPERIAAFYRARGARLVVVKLGADGAYFDGEAGTGHVEAFSVEHVVDTVGAGDGFAVGVISALLEGRPVRDAVRRGAWIGARAVQVRGDTEGLPTHAQLAAASL,seq_f8845b63c06c60ef,d-galactose +fold1_MD_idx002598,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MKRLEGKVAIVTSSTRGIGRASAEALAKEGALVYLAARSEELANEVIADIKKQGGVAKFVYFNAREEETYTSMVEKVAEAEGRIDILVNNYGGTNVNLDKNLTAGDTDEFFRILKDNVQSVYLPAKAAIPHMEKVGGGSIVNISTIGSVVPDISRIAYCVSKSAINSLTQNIALQYARKNIRCNAVLPGLIGTGAALENMTDEFRDSFLGHVPLNRVGRPEDIANAVLYYASDDSGYVTGMIHEVAGGFALGTPQYSEYCPR,seq_264c981515da7c87,d-galactose +fold1_WT_idx002598,test,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MPTWEELYKNAIEKAIKSVPKVKGVLLGYNTNIDAIKYLDSKDLEERIIKAGKEEVIKYSEELPDKINTVSQLLGSILWSIRRGKAAELFVESCPVRFYMKRWGWNELRMGGQAGIMANLLGGVYGVPVIVHVPQLSRLQANLFLDGPIYVPTLENGEVKLIHPKEFSGDEENCIHYIYEFPRGFRVFEFEAPRENRFIGSADDYNTTLFIREEFRESFSEVIKNVQLAILSGLQALTKENYKEPFEIVKSNLEVLNEREIPVHLEFAFTPDEKVREEILNVLGMFYSVGLNEVELASIMEILGEKKLAKELLAHDPVDPIAVTEAMLKLAKKTGVKRIHFHTYGYYLALTEYKGEHVRDALLFAALAAAAKAMKGNITSLEEIREATSVPVNEKATQVEEKLRAEYGIKEGIGEVEGYQIAFIPTKIVAKPKSTVGIGDTISSSAFIGEFSFTL,seq_71906092aa6b91b2,d-galactose +fold1_WT_idx002599,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MATEPPSPLRVEAPGPPEMRTSPAIESTPEGTPQPAGGRLRFLNGCVPLSHQVAGHMYGKDKVGILQHPDGTVLKQLQPPPRGPRELEFYNMVYAADCFDGVLLELRKYLPKYYGIWSPPTAPNDLYLKLEDVTHKFNKPCIMDVKIGQKSYDPFASSEKIQQQVSKYPLMEEIGFLVLGMRVYHVHSDSYETENQHYGRSLTKETIKDGVSRFFHNGYCLRKDAVAASIQKIEKILQWFENQKQLNFYASSLLFVYEGSSQPTTTKLNDRTLAEKFLSKGQLSDTEVLEYNNNFHVLSSTANGKIESSVGKSLSKMYARHRKIYTKKHHSQTSLKVENLEQDNGWKSMSQEHLNGNVLSQLEKVFYHLPTGCQEIAEVEVRMIDFAHVFPSNTIDEGYVYGLKHLISVLRSILDN,seq_e18f50b60d2fb980,d-galactose +fold1_WT_idx002607,test,N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,MAEVVAVDVGATWVRMAIVRGGVIEAIKRERNPGTEEGLERVLQGLAEGLGIDRGRVEKVGAASIGPLDLRRGYIVGSPNIKSHIVRLSTILKRLFPKSKVAIANDAVAAAWGEYLLGRLAGTPDLGYITMSTGVGGGFVVGGRLLLGSRGNAHEVGHIVVDMGWEGGRCGCGGTGHWEAIAGGRWIPRTSSVLARGWRGPETSLYRAALEGRVGSAREVFEAAAVGDDFALHVIDYIARASAAGIASVKAAYDVDAVIIGGSVYLNNRRMLRPLIERHLAAYAPFSSRIEVVDASFGDNEGVMGAYAIAYRNPEDLPIF,seq_9ce38a2e193ba130,d-galactose +fold1_MD_idx002608,test,OC1OC[C@@H](O)[C@H](O)[C@H]1O,MALRWGIVSVGLISSDFTAVLQTLPRSEHQVVAVAARDLSDAKEFAQKHDIPKAYGSYEELAKDPNVEVAYVGTQHPQHKAAVMLCLAAGKAVLCEKPMGVNAAEVREMVTEARSRGLFLMEAIWTRFFPASEALRSVLAQGTLGDLRVARAEFGKNLTHVPRAVDWAQAGGALLDLGIYCVQFISMVFGGQKPEKISVMGRRHETGVDDTVTVLLQYPGEVHGSFTCSITAQLSNTASVSGTKGMAQLLNPCWCPTELVVKGEHKEFLLPPVPKNCNFDNGAGMSYEAKHVRECLRKGLKESPVIPLVESELLADILEEVRRAIGVTFPQDKH,seq_5702c7570e02e3e3,"2-methylene-1,3-propanediol" +fold1_MD_idx002612,test,OC1OC[C@@H](O)[C@H](O)[C@H]1O,MALRWGIVSVGLISSDFTAVLQTLPRSEHQVVAVAAADLSRAKEFAQKHDIPKAYGSYEELAKDPNVEVAYVGTQHPQHKAAVMLCLAAGKAVLCEKPMGVNAAEVREMVTEARSRGLFLMEAIWTRFFPASEALRSVLAQGTLGDLRVARAEFGKNLTHVPRAVDWAQAGGALLDLGIYCVQFISMVFGGQKPEKISVMGRRHETGVDDTVTVLLQYPGEVHGSFTCSITAQLSNTASVSGTKGMAQLLNPCWCPTELVVKGEHKEFLLPPVPKNCNFDNGAGMSYEAKHVRECLRKGLKESPVIPLVESELLADILEEVRRAIGVTFPQDKH,seq_e8771c175f7c7112,(s)-mandelate +fold1_WT_idx002617,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSFDDLHKATERAVIQAVDQICDDFEVTPEKLDELTAYFIEQMEKGLAPPKEGHTLASDKGLPMIPAFVTGSPNGTERGVLLAADLGGTNFRICSVNLHGDHTFSMEQMKSKIPDDLLDDENVTSDDLFGFLARRTLAFMKKYHPDELAKGKDAKPMKLGFTFSYPVDQTSLNSGTLIRWTKGFRIADTVGKDVVQLYQEQLSAQGMPMIKVVALTNDTVGTYLSHCYTSDNTDSMTSGEISEPVIGCIFGTGTNGCYMEEINKITKLPQELRDKLIKEGKTHMIINVEWGSFDNELKHLPTTKYDVVIDQKLSTNPGFHLFEKRVSGMFLGEVLRNILVDLHSQGLLLQQYRSKEQLPRHLTTPFQLSSEVLSHIEIDDSTGLRETELSLLQSLRLPTTPTERVQIQKLVRAISRRSAYLAAVPLAAILIKTNALNKRYHGEVEIGCDGSVVEYYPGFRSMLRHALALSPLGAEGERKVHLKIAKDGSGVGAALCALVA,seq_afaaa452db5ce8c4,2-hydroxyoctanoate +fold1_MD_idx002624,test,CC(=O)c1ccccc1O,MGEIESYCNKELGPLPTKAPTLSKNVLDLFSLKGKVASVTGSSGGIGWAVAEAYAQAGADVAIWYNSHDADEKAEHLQKTYGVHSKAYKCNISDPKSVEETISQQEKDFGTIDVFVANAGVTWTQGPEIDVDNYDSWNKIISVDLNGVYYCSHNIGKIFKKNGKGSLIITSSISGKIVNIPQLQAPYNTAKAACTHLAKSLAIEWAPFARVNTISPGYIDTDITDFASKDMKAKWWQLTPLGREGLTQELVGGYLYLASNASTFTTGSDVVIDGGYTCP,seq_2ad7e6c39274c6ac,dopamine +fold1_MD_idx002628,test,CC(=O)c1ccccc1O,MGEIESYCNKELGPLPTKAPTLSKNVLDLFLKGKVASVTGSSGGIGWAVAEAYAQAGADVAIWYNSHPADEKAEHLQKTYGVHSKAYKCNISDPKSVEETISQQEKDFGTIDVFVANAGVTWTQGPEIDVDNYDSWNKIISVDLNGVYYCSHNIGKIFKKNGKGSLIITSSISGKIVNIPQLQAPYNTAKAACTHLAKSLAIEWAPFARVNTISPGYIDTDITDFASKDMKAKWWQLTPLGREGLTQELVGGYLYLASNASTFTTGSDVVIDGGYTCP,seq_513d5e8a8059e28b,"1,2,3-trihydroxybenzene" +fold1_WT_idx002630,test,N=c1nc(O)c2ncn(COC(CO)CO)c2[nH]1,MASYPGHQHASAFDQAARSRGHSNRRTALRPRRQQEATEVRPEQKMPTLLRVYIDGPHGMGKTTTTQLLVALGSRDDIVYVPEPMTYWRVLGASETIANIYTTQHRLDQGEISAGDAAVVMTSAQITIGMPYAVTDAVLAPHIGGEAGSSHAPPPALTLIFDRHPIAALLCYPAARYLMGSMTPQAVLAFVALIPPTLPGTNIVLGALPEDRHIDRLAKRQRPGERLDLAMLAAIRRVYGLLANTVRYLQGGGSWREDWGQLSGTAVPPQGAEPQSNAGPRPHIGDTLFTLFRAPELLAPNGDLYNVFAWALDVLAKRLRPMHVFILDYDQSPAGCRDALLQLTSGMIQTHVTTPGSIPTICDLARTFAREMGEAN,seq_ed82027c91b5089f,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold1_MD_idx002641,test,COc1cc(/C=C/C=O)ccc1O,MDMEQGCKTAHGWAARDASGHLSPYSFSARIQGDADVTIKVLFCGICHTDLHVIKNEWGNAMYPVVPGHEVVGVVTDVGHGVTKFKAGDTVGVGYFVDSCRTCESCSTGHENYCPDLVLTSNGVDHHHHGATTKGGFSDVLVVSQDFVVRVPESLPLDGAAPLLCAGVTVYSPMAQYALNEPGKHLGVVGLGGLGHMAVKFAKAFGMTVTVISSSPGKRDEALGRLGADAFLVSHDAAQMKAAAATLDGIIDTVSAGHQIVPLLALLKPMGQMVVVGVPSTPLELPAYAIITGGKRVAGNGVGSVADCQAMLDFAGEHGVTADIEVVQMDYVNTAIERLEKNDVRYRFVIDVAGSKMEETVA,seq_3272b6fca7b5676b,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold1_WT_idx002642,test,O=CC(O)CO,MSQFFFNQRTHLVSDVIDGAIIASPWNNLARLESDPAIRIVVRRDLNKNNVAVISGGGSGHEPAHVGFIGKGMLTAAVCGDVFASPSVDAVLTAIQAVTGEAGCLLIVKNYTGDRLNFGLAAEKARRLGYNVEMLIVGDDISLPDNKHPRGIAGTILVHKIAGYFAERGYNLATVLREAQYAASNTFSLGVALSSCHLPQETDAAPRHHPGHAELGMGIHGEPGASVIDTQNSAQVVNLMVDKLLAALPETGRLAVMINNLGGVSVAEMAIITRELASSPLHSRIDWLIGPASLVTALDMKGFSLTAIVLEESIEKALLTEVETSNWPTPVPPREITCVVSSHASARVEFQPSANALVAGIVELVTATLSDLETHLNALDAKVGDGDTGSTFAAAAREIASLLHRQQLPLNNLATLFALIGERLTVVMGGSSGVLMSIFFTAAGQKLEQGANVVEALNTGLAQMKFYGGADEGDRTMIDALQPALTSLLAQPKNLQAAFDAAQAGAERTCLSSKANAGRASYLSSESLLGNMDPGAQRLAMVFKALAESELG,seq_cb164284582cfd2e,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold1_WT_idx002643,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSQFFFNQRTHLVSDVIDGAIIASPWNNLARLESDPAIRIVVRRDLNKNNVAVISGGGSGHEPAHVGFIGKGMLTAAVCGDVFASPSVDAVLTAIQAVTGEAGCLLIVKNYTGDRLNFGLAAEKARRLGYNVEMLIVGDDISLPDNKHPRGIAGTILVHKIAGYFAERGYNLATVLREAQYAASNTFSLGVALSSCHLPQETDAAPRHHPGHAELGMGIHGEPGASVIDTQNSAQVVNLMVDKLLAALPETGRLAVMINNLGGVSVAEMAIITRELASSPLHSRIDWLIGPASLVTALDMKGFSLTAIVLEESIEKALLTEVETSNWPTPVPPREITCVVSSHASARVEFQPSANALVAGIVELVTATLSDLETHLNALDAKVGDGDTGSTFAAAAREIASLLHRQQLPLNNLATLFALIGERLTVVMGGSSGVLMSIFFTAAGQKLEQGANVVEALNTGLAQMKFYGGADEGDRTMIDALQPALTSLLAQPKNLQAAFDAAQAGAERTCLSSKANAGRASYLSSESLLGNMDPGAQRLAMVFKALAESELG,seq_cb164284582cfd2e,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold1_WT_idx002644,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MEEKQILCVGLVVLDVISLVDKYPKEDSEIRCLSQRWQRGGNASNSCTVLSLLGAPCAFMGSMAPGHVADFLVADFRRRGVDVSQVAWQSKGDTPSSCCIINNSNGNRTIVLHDTSLPDVSATDFEKVDLTQFKWIHIEGRNASEQVKMLQRIDAHNTRQPPEQKIRVSVEVEKPREELFQLFGYGDVVFVSKDVAKHLGFQSAEEALRGLYGRVRKGAVLVCAWAEEGADALGPDGKLLHSDAFPPPRVVDTLGAGDTFNASVIFSLSQGRSVQEALRFGCQVAGKKCGLQGFDGIV,seq_2afc427a54c88999,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold1_WT_idx002666,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSIQENISSLQLRSWVSKSQRDLAKSILIGAPGGPAGYLRRASVAQLTQELGTAFFQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSIIATIGPASRSVERLKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESFAGSPLSYRPVAIALDTKGPEIRTGILQGGPESEVELVKGSQVLVTVDPAFRTRGNANTVWVDYPNIVRVVPVGGRIYIDDGLISLVVQKIGPEGLVTQVENGGVLGSRKGVNLPGAQVDLPGLSEQDVRDLRFGVEHGVDIVFASFVRKASDVAAVRAALGPEGHGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGIEIPAEKVFLAQKMMIGRCNLAGKPVVCATQMLESMITKPRPTRAETSDVANAVLDGADCIMLSGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELRRAAPLSRDPTEVTAIGAVEAAFKCCAAAIIVLTTTGRSAQLLSRYRPRAAVIAVTRSAQAARQVHLCRGVFPLLYREPPEAIWADDVDRRVQFGIESGKLRGFLRVGDLVIVVTGWRPGSGYTNIMRVLSIS,seq_ec3c3834026fe2ac,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold1_MD_idx002667,test,O=C(O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MKRLLVTGAAGQLGRVMRERLAPMAEILRLADLSPLDPAGPNEECVQCDLADANAVNAMVAGCDGIVHLGGISVEKPFEQILQGNIIGLYNLYEAARAYGQPRIVFASSNHTIGYYPQTERLGPDVPARPDGLYGVSKCFGENLARMYFDKFGQETALVRIGSCTPEPNNYRMLSTWFSHDDFVSLIEAVFRAPVLGCPVVWGASANDAGWWDNSHLGFLGWKPKDNAEAFRRKITETTPPPDPNDALVRFQGGTFVDNPIFKQS,seq_5de0e9caae4885bb,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold1_WT_idx002680,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MYYGLDIGGTKIELAIFDTQLALQDKWRLSTPGQDYSAFMATLAEQIEKADQQCGERGTVGIALPGVVKADGTVISSNVPCLNQRRVAHDLAQLLNRTVAIGNDCRCFALSEAVLGVGRGYSRVLGMILGTGTGGGLCIDGKLYLGANRLAGEFGHQGVSANVACRHQLPLYVCGCGLEGCAETYVSGTGLGRLYQDIAGQTADTFAWLNALRCNDPLAIKTFDTYMDILGSLMASLVLAMDPDIIVLGGGLSEVEEILAALPQATKAHLFDGVTLPQFKLADFGSASGVRGAALLGHGLDAGISYEA,seq_96392b7433ce88ff,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold1_WT_idx002688,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MATPPKRSCPSFSASSEGTRIKKISIEGNIAAGKSTFVNILKQLCEDWEVVPEPVARWCNVQSTQDEFEELTMSQKNGGNVLQMMYEKPERWSFTFQTYACLSRIRAQLASLNGKLKDAEKPVLFFERSVYSDRYIFASNLYESECMNETEWTIYQDWHDWMNNQFGQSLELDGIIYLQATPETCLHRIYLRGRNEEQGIPLEYLEKLHYKHESWLLHRTLKTNFDYLQEVPILTLDVNEDFKDKYESLVEKVKEFLSTL,seq_8a4a7194e3386771,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold1_WT_idx002689,test,N=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(O)n1,MATPPKRSCPSFSASSEGTRIKKISIEGNIAAGKSTFVNILKQLCEDWEVVPEPVARWCNVQSTQDEFEELTMSQKNGGNVLQMMYEKPERWSFTFQTYACLSRIRAQLASLNGKLKDAEKPVLFFERSVYSDRYIFASNLYESECMNETEWTIYQDWHDWMNNQFGQSLELDGIIYLQATPETCLHRIYLRGRNEEQGIPLEYLEKLHYKHESWLLHRTLKTNFDYLQEVPILTLDVNEDFKDKYESLVEKVKEFLSTL,seq_8a4a7194e3386771,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold1_MD_idx002705,test,C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)CC[C@@H]12,MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYPPWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY,seq_77b1f5dd6e52c3cb,syringaldazine +fold1_WT_idx002706,test,NCC[C@H](O)C(O)=N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O,MAKMRISPELKKLIEKYRCVKDTEGMSPAKVYKLVGENENLYLKMTDSRYKGTTYDVEREKDMMLWLEGKLPVPKVLHFERHDGWSNLLMSEADGVLCSEEYEDEQSPEKIIELYAECIRLFHSIDISDCPYTNSLDSRLAELDYLLNNDLADVDCENWEEDTPFKDPRELYDFLKTEKPEEELVFSHGDLGDSNIFVKDGKVSGFIDLGRSGRADKWYDIAFCVRSIREDIGEEQYVELFFDLLGIKPDWEKIKYYILLDELF,seq_32ff265475ac4f7f,syringaldazine +fold1_WT_idx002726,test,CC(=O)OP(=O)(O)O,MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,seq_fc9c390fcb890e36,syringaldazine +fold1_WT_idx002728,test,[Mg+2],MADILKSVKRIVVKVGSSILVDNQEIAAHRIEALCQFIADLQTKYEVILVTSGAVAAGYTKKEMDKSYVPNKQALASMGQPLLMHMYYTELQKHGILCAQMLLAAYDLDSRKRTINAHNTIEVLISHKVIPIINENDATALEELVFGDNDRLSALVAHHFKANLLVILSDIDGYYTENPRTSTNATIRSVVHELSPDDLVAEATPNNRFATGGIVTKLQAAQFLLERGGKMYLSSGFHLEKARQFLLGGSHEIGTLFYSRVSS,seq_1e942c10de005511,syringaldazine +fold1_MD_idx002729,test,COC1=C[C@]23CCN(C)[C@H](Cc4ccc(OC)c(O)c42)C3=CC1=O,MPETCPNTVTKRRCAVVTGGNKGIGFEICKQLSSNGIMVVLTCRDVTKGHEAVEKLKNSNHENVVFHQLDVTDPIATMSSLADFIKTHFGKLDILVNNAGVAGFSVDADRFKAMISDIGEDSEELVKIYEKPEAQELMSETYELAEECLKINYNGVKSVTEVLIPLLQLSDSPRIVNVSSSTGSAKYVSNETALEILGDGDALTEERIDMVVNMLLKDFKENLIETNGWPSFGAAYTTSKACLNAYTRVLANKIPKFQVNCVCPGLVKTEMNYGIGNYTAEEGAEHVVRIALFPDDGPSGFFYDCSELSAF,seq_cecb96e23e42dae1,syringaldazine +fold1_WT_idx002730,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MNEFPVVLVINCGSSSIKFSVLDVATCDVLMAGIADGMNTENAFLSINGDKPINLAHSNYEDALKAIAFELEKRDLTDSVALIGHRIAHGGELFTQSVIITDEIIDNIRRVSPLAPLHNYANLSGIDAARHLFPAVRQVAVFDTSFHQTLAPEAYLYGLPWEYFSSLGVRRYGFHGTSHRYVSRRAYELLDLDEKDSGLIVAHLGNGASICAVRNGQSVDTSMGMTPLEGLMMGTRSGDVDFGAMAWIAKETGQTLSDLERVVNKESGLLGISGLSSDLRVLEKAWHEGHERARLAIKTFVHRIARHIAGHAASLHRLDGIIFTGGIGENSVLIRQLVIEHLGVLGLTLDVEMNKQPNSHGERIISANPSQVICAVIPTNEEKMIALDAIHLGNVKAPVEFA,seq_663961b290086467,syringaldazine +fold1_WT_idx002733,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MGKKMVVALGGNAILSNDASAHAQQQALVQTSAYLVHLIKQGHRLIVSHGNGPQVGNLLLQQQAADSEKNPAMPLDTCVAMTQGSIGYWLSNALNQELNKAGIKKQVATVLTQVVVDPADEAFKNPTKPIGPFLTEAEAKEAMQAGAIFKEDAGRGWRKVVPSPKPIDIHEAETINTLIKNDIITISCGGGGIPVVGQELKGVEAVIDKDFASEKLAELVDADALVILTGVDYVCINYGKPDEKQLTNVTVAELEEYKQAGHFAPGSMLPKIEAAIQFVESQPNKQAIITSLENLGSMSGDEIVGTVVTK,seq_c2327dbdb1c30a6f,"2,6-dimethoxyphenol" +fold1_MD_idx002741,test,O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1,MAASSTNARLTNPPRLLSKPRLSPTSVANLRFPAADFSTRFFADSSSPRLRSVPFPVVFSDQRRRRSMEPSNVYVASNSTEMEIGSHDIVKNPSLICAPVMADSIDKMVIETSKAHELGADLVEIRLDWLKDFNPLEDLKTIIKKSPLPTLFTYRPKWEGGQYEGDENERRDVLRLAMELGADYIDVELQVASEFIKSIDGKKPGKFKVIVSSHNYQNTPSVEDLDGLVARIQQTGADIVKIATTAVDIADVARMFHITSKAQVPTIGLVMGERGLMSRILCSKFGGYLTFGTLDSSKVSAPGQPTIKDLLDLYNFRRIGPDTKVYGIIGKPVSHSKGPIVHNQAFKSVDFNGVYVHLLVDNLVSFLQAYSSSDFAGFSCGIPHKEAALQCCDEVDPLAKSIGAVNTILRRKSDGKLLGYNTDCIGSISAIEDGLRSSGDPSSVPSSSSPLASKTVVVIGAGGAGKALAYGAKEKGAKVVIANRTYERALELAEAIGGKALSLTDLDNYHPEDGMVLANTTSMGMQPNVEETPISKDALKHYALVFDAVYTPRITRLLREAEESGAITVSGSEMFVRQAYEQFEIFTGLPAPKELYWQIMSKY,seq_4efc5fef9fff0606,"2,6-dimethoxyphenol" +fold1_MD_idx002744,test,O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1,MAASSTNARLTNPPRLLSKPRLSPTSVANLRFPAADFSTRFFADSSSPRLRSVPFPVVFSDQRRRRSMEPSNVYVASNSTEMEIGSHDIVKNPSLICAPVMADSIDKMVIETSKAHELGADLVEIRLDWLKDFNPLEDLKTIIKKSPLPTLFTYRPKWEGGQYEGDENERRDVLRLAMELGADYIDVELQVASEFIKSIDGKKPGKFKVIVSSHNYQNTPSVEDLDGLVARIQQTGADIVKIATTAVDIADVARMFHITSKAQVPTIGLVMGERGLMSRILCSKFGGYLTFGTLDSSKVSAPGQPTIKDLLDLYNFRRIGPDTKVYGIIGKPVSHSKSPIVHNQAFKSVDFNGVYVHLLVDNLVSFLQAYSSSDFAGFSCGIPHKEAALQCCDEVDPLAKSIGAVNTILRRKSDGKLLGYNTDCIGSISAIEDGLRSSGDPSSVPSSSSPLASKTVVVIGAGGAGKALAYGAKEKGAKVVIANRTYERALELAEAIGGKALSLTDLDNYHPEDGMVLANTTSMGMQPNVEETPISKDALKHYALVFDAVYTPRITRLLREAEESGAITVSGSEMFVRQAYEQFEIFTGLPAPKELYWQIMSKY,seq_3a944d0b227c8306,"2,6-dimethoxyphenol" +fold1_MD_idx002746,test,O=C(O)C1(O)C[C@@H](O)C(O)[C@H](O)C1,MAASSTNARLTNPPRLLSKPRLSPTSVANLRFPAADFSTRFFADSSSPRLRSVPFPVVFSDQRRRRSMEPSNVYVASNSTEMEIGSHDIVKNPSLICAPVMADSIDKMVIETSKAHELGADLVEIRLDWLKDFNPLEDLKTIIKKSPLPTLFTYRPKWEGGQYEGDENERRDVLRLAMELGADYIDVELQVASEFIKSIDGKKPGKFKVIVSSHNYQNTPSVEDLDGLVARIQQTGADIVKIATTAVDIADVARMFHITSKAQVPTIGLVMGERGLMSRILCSKFGGYLTFGTLDSSKVSAPGQPTIKDLLDLYNFRRIGPDTKVYGIIGKPVSHSKSPIVHNQAFKSVDFNGVYVHLLVDNLVSFLQAYSSSDFAGFSCSIPHKEAALQCCDEVDPLAKSIGAVNTILRRKSDGKLLGYNTDCIGSISAIEDGLRSSGDPSSVPSSSSPLASKTVVVIGAGGAGKALAYGAKEKGAKVVIANRTYERALELAEAIGGKALSLTDLDNYHPEDGMVLANTTSMGMQPNVEETPISKDALKHYALVFDAVYTPRITRLLREAEESGAITVSGSEMFVRQAYEQFEIFTGLPAPKELYWQIMSKY,seq_558cb67d23785c3e,"2,6-dimethoxyphenol" +fold1_WT_idx002746,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MFKFYTMDDFDYSGSRVLVRVDINSPVDPHTGRILDDTRMRLHSKTLKELVDENAKVAILAHQSRPGKRDFTTMEEHSKVLSNILDMPVTYVEDIFGCAARESIRNMENGDIILLENVRFYSEEVLKRDPKVQAETHLVRKLSSVVDYYINDAFAAAHRSQPSLVGFPLKLPSAAGRLMEREVKTLYKIIKNVEKPCVYILGGVKIDDSIMIMKNILKNGSADYILTSGLVANVFLEASGIDIKEKNRKILYRKNYKKFIKMAKKLKDKYGEKILTPVDVAINKNGKRIDVPIDDIPNFPIYDIGMETIKIYAEKIREAKTIFANGPAGVFEEQQFSIGTEDLLNAIASSNAFSVIAGGHLAAAAEKMGISNKINHISSGGGACIAFLSGEELPAIKVLEEARKRSDKYI,seq_d28c49591e1599dd,"2,6-dimethoxyphenol" +fold1_MD_idx002749,test,O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1,MAASSTNARLTNPPRLLSKPRLSPTSVANLRFPAADFSTRFFADSSSPRLRSVPFPVVFSDQRRRRSMEPSNVYVASNSTEMEIGSHDIVKNPSLICAPVMADSIDKMVIETSKAHELGADLVEIRLDWLKDFNPLEDLKTIIKKSPLPTLFTYRPKWEGGQYEGDENERRDVLRLAMELGADYIDVELQVASEFIKSIDGKKPGKFKVIVSSHNYQNTPSVEDLDGLVARIQQTGADIVKIATTAVDIADVARMFHITSKAQVPTIGLVMGERGLMSRILCSKFGGYLTFGTLDSSKVSAPGQPTIKDLLDLYNFRRIGPDTKVYGIIGKPVSHSKGPIVHNQAFKSVDFNGVYVHLLVDNLVSFLQAYSSSDFAGFSCTIPHKEAALQCCDEVDPLAKSIGAVNTILRRKSDGKLLGYNTDCIGSISAIEDGLRSSGDPSSVPSSSSPLASKTVVVIGAGGAGKALAYGAKEKGAKVVIANRTYERALELAEAIGGKALSLTDLDNYHPEDGMVLANTTSMGMQPNVEETPISKDALKHYALVFDAVYTPRITRLLREAEESGAITVSGSEMFVRQAYEQFEIFTGLPAPKELYWQIMSKY,seq_a46ce6f967d14193,"2,6-dimethoxyphenol" +fold1_MD_idx002752,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MAASSTNARLTNPPRLLSKPRLSPTSVANLRFPAADFSTRFFADSSSPRLRSVPFPVVFSDQRRRRSMEPSNVYVASNSTEMEIGSHDIVKNPSLICAPVMADSIDKMVIETSKAHELGADLVEIRLDWLKDFNPLEDLKTIIKKSPLPTLFTYRPKWEGGQYEGDENERRDVLRLAMELGADYIDVELQVASEFIKSIDGKKPGKFKVIVSSHNYQNTPSVEDLDGLVARIQQTGADIVKIATTAVDIADVARMFHITSKAQVPTIGLVMGERGLMSRILCSKFGGYLTFGTLDSSKVSAPGQPTIKDLLDLYNFRRIGPDTKVYGIIGKPVSASKSPIVHNQAFKSVDFNGVYVHLLVDNLVSFLQAYSSSDFAGFSCTIPHKEAALQCCDEVDPLAKSIGAVNTILRRKSDGKLLGYNTDCIGSISAIEDGLRSSGDPSSVPSSSSPLASKTVVVIGAGGAGKALAYGAKEKGAKVVIANRTYERALELAEAIGGKALSLTDLDNYHPEDGMVLANTTSMGMQPNVEETPISKDALKHYALVFDAVYTPRITRLLREAEESGAITVSGSEMFVRQAYEQFEIFTGLPAPKELYWQIMSKY,seq_b2d110dac365e388,"2,6-dimethoxyphenol" +fold1_MD_idx002757,test,O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1,MAASSTNARLTNPPRLLSKPRLSPTSVANLRFPAADFSTRFFADSSSPRLRSVPFPVVFSDQRRRRSMEPSNVYVASNSTEMEIGSHDIVKNPSLICAPVMADSIDKMVIETSKAHELGADLVEIRLDWLKDFNPLEDLKTIIKKSPLPTLFTYRPKWEGGQYEGDENERRDVLRLAMELGADYIDVELQVASEFIKSIDGKKPGKFKVIVSSHNYQNTPSVEDLDGLVARIQQTGADIVKIATTAVDIADVARMFHITSKAQVPTIGLVMGERGLMSRILCSKFGGYLTFGTLDSSKVSAPGQPTIKDLLDLYNFRRIGPDTKVYGIIGKPVSHSKSPIVHNQAFKSVDFNGVYVHLLVDNLVSFLQAYSSSDFAGFSCTIPHKEAALQCCDEVDPLAKSIGAVNTILRRKSDGKLLGYNTDCIGSISAIEDGLRSSGDPSSVPSSSSPLASKTVVVIGAGGAGKALAYGAKEKGAKVVIANRTYERALELAEAIGGKALSLTDLDNYHPEDGMVLANTTSMGMQPNVEETPISKDALKHYALVFDAVFTPRITRLLREAEESGAITVSGSEMFVRQAYEQFEIFTGLPAPKELYWQIMSKY,seq_efa1a30f2d66ba77,catechol +fold1_MD_idx002758,test,O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1,MAASSTNARLTNPPRLLSKPRLSPTSVANLRFPAADFSTRFFADSSSPRLRSVPFPVVFSDQRRRRSMEPSNVYVASNSTEMEIGSHDIVKNPSLICAPVMADSIDKMVIETSKAHELGADLVEIRLDWLKDFNPLEDLKTIIKKSPLPTLFTYRPKWEGGQYEGDENERRDVLRLAMELGADYIDVELQVASEFIKSIDGKKPGKFKVIVSSHNYQNTPSVEDLDGLVARIQQTGADIVKIATTAVDIADVARMFHITSKAQVPTIGLVMGERGLMSRILCSKFGGYLTFGTLDSSKVSAPGQPTIKDLLDLYNFRRIGPDTKVYGIIGKPVSHAKSPIVHNQAFKSVDFNGVYVHLLVDNLVSFLQAYSSSDFAGFSCTIPHKEAALQCCDEVDPLAKSIGAVNTILRRKSDGKLLGYNTDCIGSISAIEDGLRSSGDPSSVPSSSSPLASKTVVVIGAGGAGKALAYGAKEKGAKVVIANRTYERALELAEAIGGKALSLTDLDNYHPEDGMVLANTTSMGMQPNVEETPISKDALKHYALVFDAVYTPRITRLLREAEESGAITVSGSEMFVRQAYEQFEIFTGLPAPKELYWQIMSKY,seq_d88692fcc1248abf,catechol +fold1_MD_idx002760,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MAASSTNARLTNPPRLLSKPRLSPTSVANLRFPAADFSTRFFADSSSPRLRSVPFPVVFSDQRRRRSMEPSNVYVASNSTEMEIGSHDIVKNPSLICAPVMADSIDKMVIETSKAHELGADLVEIRLDWLKDFNPLEDLKTIIKKSPLPTLFTYRPKWEGGQYEGDENERRDVLRLAMELGADYIDVELQVASEFIKSIDGKKPGKFKVIVSSHNYQNTPSVEDLDGLVARIQQTGADIVKIATTAVDIADVARMFHITSKAQVPTIGLVMGERGLMSRILCSKFGGYLTFGTLDSSKVSAPGQPTIKDLLDLYNFRRIGPDTKVYGIIGKPVSHSKSPIVHNQAFKSVDFNGVYVHLLVDNLVSFLQAYSSSDFAGFSCTIPHAEAALQCCDEVDPLAKSIGAVNTILRRKSDGKLLGYNTDCIGSISAIEDGLRSSGDPSSVPSSSSPLASKTVVVIGAGGAGKALAYGAKEKGAKVVIANRTYERALELAEAIGGKALSLTDLDNYHPEDGMVLANTTSMGMQPNVEETPISKDALKHYALVFDAVYTPRITRLLREAEESGAITVSGSEMFVRQAYEQFEIFTGLPAPKELYWQIMSKY,seq_2badb0f0c7d82734,catechol +fold1_WT_idx002762,test,C[C@@H](O)[C@H](N)C(=O)O,MPMDFQPTSSHSNWVVQKFGGTSVGKFPVQIVDDIVKHYSKPDGPNNNVAVVCSARSSYTKAEGTTSRLLKCCDLASQESEFQDIIEVIRQDHIDNADRFILNPALQAKLVDDTNKELELVKKYLNASKVLGEVSSRTVDLVMSCGEKLSCLFMTALCNDRGCKAKYVDLSHIVPSDFSASALDNSFYTFLVQALKEKLAPFVSAKERIVPVFTGFFGLVPTGLLNGVGRGYTDLCAALIAVAVNADELQVWKEVDGIFTADPRKVPEARLLDSVTPEEASELTYYGSEVIHPFTMEQVIRAKIPIRIKNVQNPLGNGTIIYPDNVAKKGESTPPHPPENLSSSFYEKRKRGATAITTKNDIFVINIHSNKKTLSHGFLAQIFTILDKYKLVVDLISTSEVHVSMALPIPDADSLKSLRQAEEKLRILGSVDITKKLSIVSLVGKHMKQYIGIAGTMFTTLAEEGINIEMISQGANEINISCVINESDSIKALQCIHAKLLSERTNTSNQFEHAIDERLEQLKRLGI,seq_d7c1a41ad774f82e,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold1_WT_idx002763,test,N[C@@H](CC(=O)O)C(=O)O,MRVLKFGGTSVANAERFLRVADILESNARQGQVATVLSAPAKITNHLVAMIEKTISGQDALPNISDAERIFAELLTGLAAAQPGFPLAQLKTFVDQEFAQIKHVLHGISLLGQCPDSINAALICRGEKMSIAIMAGVLEARGHNVTVIDPVEKLLAVGHYLESTVDIAESTRRIAASRIPADHMVLMAGFTAGNEKGELVVLGRNGSDYSAAVLAACLRADCCEIWTDVDGVYTCDPRQVPDARLLKSMSYQEAMELSYFGAKVLHPRTITPIAQFQIPCLIKNTGNPQAPGTLIGASRDEDELPVKGISNLNNMAMFSVSGPGMKGMVGMAARVFAAMSRARISVVLITQSSSEYSISFCVPQSDCVRAERAMQEEFYLELKEGLLEPLAVTERLAIISVVGDGMRTLRGISAKFFAALARANINIVAIAQGSSERSISVVVNNDDATTGVRVTHQMLFNTDQVIEVFVIGVGGVGGALLEQLKRQQSWLKNKHIDLRVCGVANSKALLTNVHGLNLENWQEELAQAKEPFNLGRLIRLVKEYHLLNPVIVDCTSSQAVADQYADFLREGFHVVTPNKKANTSSMDYYHQLRYAAEKSRRKFLYDTNVGAGLPVIENLQNLLNAGDELMKFSGILSGSLSYIFGKLDEGMSFSEATTLAREMGYTEPDPRDDLSGMDVARKLLILARETGRELELADIEIEPVLPAEFNAEGDVAAFMANLSQLDDLFAARVAKARDEGKVLRYVGNIDEDGVCRVKIAEVDGNDPLFKVKNGENALAFYSHYYQPLPLVLRGYGAGNDVTAAGVFADLLRTLSWKLGV,seq_3c4e9be3b3f8fc3e,guaiacol +fold1_WT_idx002764,test,N[C@@H](CC(=O)O)C(=O)O,MSEIVVSKFGGTSVADFDAMNRSADIVLSDANVRLVVLSASAGITNLLVALAEGLEPGERFEKLDAIRNIQFAILERLRYPNVIREEIERLLENITVLAEAAALATSPALTDELVSHGELMSTLLFVEILRERDVQAQWFDVRKVMRTNDRFGRAEPDIAALAELAALQLLPRLNEGLVITQGFIGSENKGRTTTLGRGGSDYTAALLAEALHASRVDIWTDVPGIYTTDPRVVSAAKRIDEIAFAEAAEMATFGAKVLHPATLLPAVRSDIPVFVGSSKDPRAGGTLVCNKTENPPLFRALALRRNQTLLTLHSLNMLHSRGFLAEVFGILARHNISVDLITTSEVSVALTLDTTGSTSTGDTLLTQSLLMELSALCRVEVEEGLALVALIGNDLSKACGVGKEVFGVLEPFNIRMICYGASSHNLCFLVPGEDAEQVVQKLHSNLFE,seq_2ac4a5425c51404e,"2,6-dimethoxyphenol" +fold1_MD_idx002772,test,O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1,MAASSTNARLTNPPRLLSKPRLSPTSVANLRFPAADFSTRFFADSSSPRLRSVPFPVVFSDQRRRRSMEPSNVYVASNSTEMEIGSHDIVKNPSLICAPVMADSIDKMVIETSKAHELGADLVEIRLDWLKDFNPLEDLKTIIKKSPLPTLFTYRPKWEGGQYEGDENERRDVLRLAMELGADYIDVELQVASEFIKSIDGKKPGKFKVIVSSHNYQNTPSVEDLDGLVARIQQTGADIVKIATTAVDIADVARMFHITSKAQVPTIGLVMGERGLMSRILCSKFGGYLTFGTLDSSKVSAPGQPTIKDLLDLYNFRRIGPDTKVYGIIGKPVSHSKSPIVHNQAFKSVDFNGVYVHLLVDNLVSFLQAYSSSDFAGFSCTIPHKEAALQCCDEVDPLAKSIGAVNTILRRKSDGKLLGYNTNCIGSISAIEDGLRSSGDPSSVPSSSSPLASKTVVVIGAGGAGKALAYGAKEKGAKVVIANRTYERALELAEAIGGKALSLTDLDNYHPEDGMVLANTTSMGMQPNVEETPISKDALKHYALVFDAVYTPRITRLLREAEESGAITVSGSEMFVRQAYEQFEIFTGLPAPKELYWQIMSKY,seq_e99a6daa58f18022,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold1_MD_idx002773,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MAASSTNARLTNPPRLLSKPRLSPTSVANLRFPAADFSTRFFADSSSPRLRSVPFPVVFSDQRRRRSMEPSNVYVASNSTEMEIGSHDIVKNPSLICAPVMADSIDKMVIETSKAHELGADLVEIRLDWLKDFNPLEDLKTIIKKSPLPTLFTYRPKWEGGQYEGDENERRDVLRLAMELGADYIDVELQVASEFIKSIDGKKPGKFKVIVSSHNYQNTPSVEDLDGLVARIQQTGADIVKIATTAVDIADVARMFHITSKAQVPTIGLVMGERGLMSRILCSKFGGYLTFGTLDSSKVSAPGQPTIKDLLDLYNFRRIGPDTKVYGIIGKPVSHSKSPIVHNQAFKSVDFNGVYVHLLVDNLVSFLQAYSSSDFAGFSCTIPHKEAALQCCDEVDPLAKSIGAVNAILRRKSDGKLLGYNTDCIGSISAIEDGLRSSGDPSSVPSSSSPLASKTVVVIGAGGAGKALAYGAKEKGAKVVIANRTYERALELAEAIGGKALSLTDLDNYHPEDGMVLANTTSMGMQPNVEETPISKDALKHYALVFDAVYTPRITRLLREAEESGAITVSGSEMFVRQAYEQFEIFTGLPAPKELYWQIMSKY,seq_27989164ed009178,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold1_WT_idx002779,test,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]2O)c(O)n1,MKPLVVFVLGGPGAGKGTQCARIVEKYGYTHLSAGELLRDERKNPDSQYGELIEKYIKEGKIVPVEITISLLKREMDQTMAANAQKNKFLIDGFPRNQDNLQGWNKTMDGKADVSFVLFFDCNNEICIERCLERGKSSGRSDDNRESLEKRIQTYLQSTKPIIDLYEEMGKVKKIDASKSVDEVFDEVVQIFDKEG,seq_354974fa6efb7d56,"2,6-dimethoxyphenol" +fold1_MD_idx002779,test,O=C1CO[C@H](CO)[C@@H](O)[C@@H]1O,MNRWGLIGASTIAREWVIGAIRATGGEVVSMMSTSAERGAAYATENGIGKSVTSVEELVGDPDVDAVYVSTTNELHREQTLAAIRAGKHVLCEKPLAMTLEDAREMVVAAREAGVVLGTNHHLRNAAAHRAMRDAIAEGRIGRPIAARVFHAVYLPPHLQGWRLERPEAGGGVILAITVHDADTLRFVLNDDPAEAVAISHSAGMGKEGVEDGVMGGVRFQSGVIAQFHDAFTTKFAETGFEVHGTEGSLIGRNVMTQKPVGTVTLRNAEGESQLPLDPANLYETALAAFHSAIEGHGQPSATGEDGVWSLATGLAVVKAAATGQAAEIETGL,seq_e37f99f7706711cf,"2,6-dimethoxyphenol" +fold1_MD_idx002782,test,CC(C)CC=O,MSVFVSGANGFIAQHIVDLLLKEDYKVIGSARSQEKAENLTEAFGNNPKFSMEVVPDISKLDAFDHVFQKHGKDIKIVLHTASPFCFDITDSERDLLIPAVNGVKGILHSIKKYAADSVERVVLTSSYAAVFDMAKENDKSLTFNEESWNPATWESCQSDPVNAYCGSKKFAEKAAWEFLEENRDSVKFELTAVNPVAVFGPQMFDKDVKKHLNTSCELVNSLMHLSPEDKIPELFGGYIDVRDVAKAHLVAFQKRETIGQRLIVSEARFTMQDVLDILNEDFPVLKGNIPVGKPGSGATHNTLGATLDNKKSKKLLGFKFRNLKETIDDTASQILKFEGRI,seq_2e7592d73efec219,"2,6-dimethoxyphenol" +fold1_MD_idx002784,test,CC(C)CC=O,MSVFVSGANGFIAQHIVDLLLKEDYKVIGSARSQEKAENLTEAFGNNPKFSMEVVPDISKLDAFDHVFQKHGKDIKIVLHTASPFCFDITDSERDLLIPAVNGVKGILHSIKKYAADSVERVVLTSSYAAVFDMAKENDKSLTFNEESWNPATWESCQSDPVNAYCGSKKFAEKAAWEFLEENRDSVKFELTAVNPVFVFGPQMFDKDVKKHLNTSCELVNSLMHLSPEDKIPELFGGYIDVRDVAKAHLVAFQKRETIGQRLIVSEARFTMQDVLDILNEDFPVLKGNIPVGKPGSGATHNTLGATLDNKKSKKLLGFKFRNLKETIDDTASQILKFEGRI,seq_0f7f52aca130058b,"2,6-dimethoxyphenol" +fold1_WT_idx002788,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSRLSAAVVAIDGPAGTGKSSVSRRLARELGARFLDTGAMYRIVTLAVLRAGADPSDIAAVETIASTVQMSLGYDPDGDSCYLAGEDVSVEIRGDAVTRAVSAVSSVPAVRTRLVELQRTMAEGPGSIVVEGRDIGTVVFPDAPVKIFLTASAETRARRRNAQNVAAGLADDYDGVLADVRRRDHLDSTRAVSPLQAAGDAVIVDTSDMTEAEVVAHLLELVTRRSEAVR,seq_b13b2d7c24cb50f4,"2,6-dimethoxyphenol" +fold1_MD_idx002804,test,O=C(O)C(=O)CO,MKIIAYAVRDDERPFFDTWMKENPDVEVKLVPELLTEDNVDLAKGFDGADVYQQKDYTAEVLNKLADEGVKNISLRNVGVDNLDVPTVKARGLNISNVPAYSPNAIAELSVTQLMQLLRQTPMFNKKLAKQDFRWAPDIAKELNTMTVGVIGTGRIGRAAIDIFKGFGAKVIGYDVYRNAELEKEGMYVDTLDELYAQADVITLHVPALKDNYHMLNADAFSKMKDGAYILNFARGTLIDSEDLIKALDSGKVAGAALVTYEYETKIFNKDLEGQTIDDKVFMNLFNRDNVLITPHTAGYTETAVHNMVHVSMNSNKQFIETGKADTQVKFD,seq_976f85453e18057d,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold1_MD_idx002805,test,CCCCC(=O)C(=O)[O-],MKIIAYAVRDDERPFFDTWMKENPDVEVKLVPELLTEDNVDLAKGFDGADVRQQKDYTAEVLNKLADEGVKNISLRNVGVDNLDVPTVKARGLNISNVPAYSPNAIAELSVTQLMQLLRQTPMFNKKLAKQDFRWAPDIAKELNTMTVGVIGTGRIGRAAIDIFKGFGAKVIGYDVYRNAELEKEGMYVDTLDELYAQADVITLHVPALKDNYHMLNADAFSKMKDGAYILNFARGTLIDSEDLIKALDSGKVAGAALVTYEYETKIFNKDLEGQTIDDKVFMNLFNRDNVLITPHTAFYTETAVHNMVHVSMNSNKQFIETGKADTQVKFD,seq_c46e80ced4dfa422,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold1_MD_idx002824,test,CCC(=O)C(=O)O,MKIIAYAVRDDERPFFDTWMKENPDVEVKLVPELLTEDNVDLAKGFDGADVYQQKDYTAEVLNKLADEGVKNISLRNVGVDNLDVPTVKARGLNISDVPAYSPNAIAELSVTQLMQLLRQTPMFNKKLAKQDFRWAPDIAKELNTMTVGVIGTGRIGRAAIDIFKGFGAKVIGYDVYRNAELEKEGMYVDTLDELYAQADVITLHVPALKDNYHMLNADAFSKMKDGAYILNFARGTLIDSEDLIKALDSGKVAGAALVTYEYETKIFNKDLEGQTIDDKVFMNLFNRDNVLITPHTAFYTETAVHNMVHVSMNSNKQFIETGKADTQVKFD,seq_20364b4b636a288e,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold1_MD_idx002832,test,O=C(O)C(=O)CO,MKIIAYAVRDDERPFFDTWMKENPDVEVKLVPELLTEDNVDLAKGFDGADVRQQKDYTAEVLNKLADEGVKNISLRNVGVDNLDVPTVKARGLNISNVPAYSPNAIAELSVTQLMQLLRQTPMFNKKLAKQDFRWAPDIAKELNTMTVGVIGTGRIGRAAIDIFKGFGAKVIGYDVYRNAELEKEGMYVDTLDELYAQADVITLHVPALKDNYHMLNADAFSKMKDGAYILNFARGTLIDSEDLIKALDSGKVAGAALVTYEYETKIFNKDLEGQTIDDKVFMNLFNRDNVLITPHTAFYTETAVHNMVHVSMNSNKQFIETGKADTQVKFD,seq_c46e80ced4dfa422,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold1_WT_idx002840,test,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MDQIRLTHLRQLEAESIHIIREVAAEFSNPVMLYSIGKDSSVMLHLARKAFYPGTLPFPLLHVDTGWKFREMYEFRDRTAKAYGCELLVHKNPEGVAMGINPFVHGSAKHTDIMKTEGLKQALNKYGFDAAFGGARRDEEKSRAKERIYSFRDRFHRWDPKNQRPELWHNYNGQINKGESIRVFPLSNWTEQDIWQYIWLENIDIVPLYLAAERPVLERDGMLMMIDDNRIDLQPGEVIKKRMVRFRTLGCWPLTGAVESNAQTLPEIIEEMLVSTTSERQGRVIDRDQAGSMELKKRQGYF,seq_229e86c340ca6476,"2,6-dimethoxyphenol" +fold1_WT_idx002853,test,O=P([O-])([O-])OP(=O)([O-])[O-],MNTLPEQYANTALPTLPGQPQNPCVWPRDELTVGGIKAHIDTFQRWLGDAFDNGISAEQLIEARTEFIDQLLQRLWIEAGFSQIADLALVAVGGYGRGELHPLSDVDLLILSRKKLPDDQAQKVGELLTLLWDVKLEVGHSVRTLEECMLEGLSDLTVATNLIESRLLIGDVALFLELQKHIFSEGFWPSDKFYAAKVEEQNQRHQRYHGTSYNLEPDIKSSPGGLRDIHTLQWVARRHFGATSLDEMVGFGFLTSAERAELNECLHILWRIRFALHLVVSRYDNRLLFDRQLSVAQRLNYSGEGNEPVERMMKDYFRVTRRVSELNQMLLQLFDEAILALPADEKPRPIDDEFQLRGTLIDLRDETLFMRQPEAILRMFYTMVHNSAITGIYSTTLRQLRHARRHLQQPLCNIPEARKLFLSILRHPGAVRRGLLPMHRHSVLGAYMPQWSHIVGQMQFDLFHAYTVDEHTIRVMLKLESFASEETRQRHPLCVDVWPRLPSTELIFIAALFHDIAKGRGGDHSILGAQDVVHFAELHGLNSRETQLVAWLVRQHLLMSVTAQRRDIQDPEVIKQFAEEVQTENRLRYLVCLTVADICATNETLWNSWKQSLLRELYFATEKQLRRGMQNTPDMRERVRHHQLQALALLRMDNIDEEALHQIWSRCRANYFVRHSPNQLAWHARHLLQHDLSKPLVLLSPQATRGGTEIFIWSPDRPYLFAAVCAELDRRNLSVHDAQIFTTRDGMAMDTFIVLEPDGNPLSADRHEVIRFGLEQVLTQSSWQPPQPRRQPAKLRHFTVETEVTFLPTHTDRKSFLELIALDQPGLLARVGKIFADLGISLHGARITTIGERVEDLFIIATADRRALNNELQQEVHQRLTEALNPNDKG,seq_9d3ac3483ea11c3f,"2,6-dimethoxyphenol" +fold1_MD_idx002868,test,O=C(O)CC(C(=O)O)C(O)C(=O)O,MYRVAVIPGDGIGPEVIDGAVRVLKAVTGRVRFEYYEGGVDVFQECGSPIREEDLEEIRRSDAVLFGATTTPFDLPGYRSLIRTLRKELGLYANLRIIPDLRTGREIVIVRENSEGLYFGIGAVVNGRAVDVRLITREGAERIARFAVEQAKARGSFITFVHKANVLTGDKFFRRIVREVAGEEGVEVRDAIIDSFTIKLVRNPWEHGVILSENLFGDILSDLATVHAGSIGIVPSGNYGDGIALFEPVHGSAPDIAGKGIANPIGAILSGAMLLDYLGLDGSLIRAAVRGYVVNGELTPDMGGRARTEDVVRGIIGEIEDLLSMDEVWRDEIRLSRLESDISRMAG,seq_160e426692a69179,co2+ +fold1_MD_idx002869,test,O=C1CO[C@H](CO)[C@@H](O)[C@@H]1O,MNRWGLIGASTIAREWVIGAIRATGGEVVSMMSTSAERGAAYATENGIGKSVTSVEELVGDPDVDAVYVSTTNELHREQTLAAIRAGKHVLCEKPLAMTLEDAREMVVAAREAGVVLGTNHHLRNAAAHRAMRDAIAEGRIGRPIAARVFHAVYLPPHLQGWRLERPEAGGGVILDITVADADTLRFVLNDDPAEAVAISHSAGMGKEGVEDGVMGGVRFQSGVIAQFHDAFTTKFAETGFEVHGTEGSLIGRNVMTQKPVGTVTLRNAEGESQLPLDPANLYETALAAFHSAIEGHGQPSATGEDGVWSLATGLAVVKAAATGQAAEIETGL,seq_152a39d0a0d33b5e,"2,6-dimethoxyphenol" +fold1_MD_idx002881,test,C[C@@H](O)CC(=O)[O-],MLKGKVAVVTGSTSGIGLGIATALAAQGADIVLNGFGDAAEIEKVRAGLAAQHGVKVLYDGADLSKGEAVRGLVDNAVRQMGRIDILVNNAGIQHTALIEDFPTEKWDAILALNLSAVFHGTAAALPHMKKQGFGRIINIASAHGLVASANKSAYVAAKHGVVGFTKVTALETAGQGITANAICPGTVRTPLVEKQISALAEKNGVDQETAARELLSEKQPSLQFVTPEQLGGTAVFLASDAAAQITGTTVSVDGGWTAR,seq_2109a48cdb1a3f4b,syringaldazine +fold1_WT_idx002886,test,O=P([O-])([O-])OP(=O)([O-])[O-],MQRVYAFEDGDGTNKKLLGGKGAGLCTMTKIGLPVPQGFVITTEMCKQFIANGNKMPEGLMEEVKKNMQLVEKKSGKVFGGEENPLLVSVRSGAAMSMPGMMDTILNLGLNDKTVVALAKLTNNERFAYDSYRRFVSLFGKIALNVDDEVYDKTLENKKVEKGVKLDTELDANDMKELAQVFIKKTEEFTKQPFPVDPYAQLEFAICAVFRSWMGKRAVDYRREFKITPEQADGTAVSVVSMVYGNMGNDSATGVCFTRDPGTGENMFFGEYLKNAQGEDVVAGIRTPQIISKMAEDADLPGCYEQLLDIRKKLEGYFHEVQDFEFTIERKKLYMLQTRNGKMNATATVRTGVDMVEEGLITKEQAIMRIAPQSVDQLLHKNMPANYAEAPLVKGLPASPGAATGAVVFDADDAVEQAKGKKVLLLREETKPEDIHGFFVAEGILTCRGGKTSHAAVVARGMGKPCVSGAEGIKVDVAKKIAKIGSLEVHEGDILTIDGSTGCVYKGEVPLEEPQVGSGYFGTILKWANEIKKIGVFANADLPSAAKKALEFGAEGIGLCRTERMFNAVERLPIVVKMILSNTLEERKKYLNELMPLQKQDFIGLLKTMNGLPVTVRLLDPPLHEFLPTLEELMREIFEMKLSGKTEGLAEKEVVLKKVKELMEVNPMIGHRGIRLGTTNPEIYEMQIRAFLEATAEVIKEGIKTHAEIMIPNVTEVNELINLRKNVLEPVHEEVEKKYGIKVPFMYGTMVECVRAALTADKIATEASFFSFGTNDLTQGTFSYSREDSENKFIPKYVELKILPANPFEILDRPGVGEVMRIAVTKGRQTRPELLVGICGEHGGEPSSIEWCHMIGLNYVSCSSYRIPVARIAAAQAQIRHPREN,seq_780d319576fb9972,quercetin +fold1_WT_idx002888,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,MQRVYAFEDGDGTNKKLLGGKGAGLCTMTKIGLPVPQGFVITTEMCKQFIANGNKMPEGLMEEVKKNMQLVEKKSGKVFGGEENPLLVSVRSGAAMSMPGMMDTILNLGLNDKTVVALAKLTNNERFAYDSYRRFVSLFGKIALNVDDEVYDKTLENKKVEKGVKLDTELDANDMKELAQVFIKKTEEFTKQPFPVDPYAQLEFAICAVFRSWMGKRAVDYRREFKITPEQADGTAVSVVSMVYGNMGNDSATGVCFTRDPGTGENMFFGEYLKNAQGEDVVAGIRTPQIISKMAEDADLPGCYEQLLDIRKKLEGYFHEVQDFEFTIERKKLYMLQTRNGKMNATATVRTGVDMVEEGLITKEQAIMRIAPQSVDQLLHKNMPANYAEAPLVKGLPASPGAATGAVVFDADDAVEQAKGKKVLLLREETKPEDIHGFFVAEGILTCRGGKTSHAAVVARGMGKPCVSGAEGIKVDVAKKIAKIGSLEVHEGDILTIDGSTGCVYKGEVPLEEPQVGSGYFGTILKWANEIKKIGVFANADLPSAAKKALEFGAEGIGLCRTERMFNAVERLPIVVKMILSNTLEERKKYLNELMPLQKQDFIGLLKTMNGLPVTVRLLDPPLHEFLPTLEELMREIFEMKLSGKTEGLAEKEVVLKKVKELMEVNPMIGHRGIRLGTTNPEIYEMQIRAFLEATAEVIKEGIKTHAEIMIPNVTEVNELINLRKNVLEPVHEEVEKKYGIKVPFMYGTMVECVRAALTADKIATEASFFSFGTNDLTQGTFSYSREDSENKFIPKYVELKILPANPFEILDRPGVGEVMRIAVTKGRQTRPELLVGICGEHGGEPSSIEWCHMIGLNYVSCSSYRIPVARIAAAQAQIRHPREN,seq_780d319576fb9972,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold1_WT_idx002889,test,CC(=O)C(=O)[O-],MAASVSRAICVQKPGSKCTRDREATSFARRSVAAPRPPHAKAAGVIRSDSGAGRGQHCSPLRAVVDAAPIQTTKKRVFHFGKGKSEGNKTMKELLGGKGANLAEMASIGLSVPPGFTVSTEACQQYQDAGCALPAGLWAEIVDGLQWVEEYMGATLGDPQRPLLLSVRSGAAVSMPGMMDTVLNLGLNDEVAAGLAAKSGERFAYDSFRRFLDMFGNVVMDIPRSLFEEKLEHMKESKGLKNDTDLTASDLKELVGQYKEVYLSAKGEPFPSDPKKQLELAVLAVFNSWESPRAKKYRSINQITGLRGTAVNVQCMVFGNMGNTSGTGVLFTRNPNTGEKKLYGEFLVNAQGEDVVAGIRTPEDLDAMKNLMPQAYDELVENCNILESHYKEMQDIEFTVQENRLWMLQCRTGKRTGKSAVKIAVDMVNEGLVEPRSAIKMVEPGHLDQLLHPQFENPSAYKDQVIATGLPASPGAAVGQVVFTAEDAEAWHSQGKAAILVRAETSPEDVGGMHAAVGILTERGGMTSHAAVVARWWGKCCVSGCSGIRVNDAEKLVTIGSHVLREGEWLSLNGSTGEVILGKQPLSPPALSGDLGTFMAWVDDVRKLKVLANADTPDDALTARNNGAQGIGLCRTEHMFFASDERIKAVRQMIMAPTLELRQQALDRLLTYQRSDFEGIFRAMDGLPVTIRLLDHPSYEFLPEGNIEDIVSELCAETGANQEDALARIEKLSEVNPMLGFRGCRLGISYPELTEMQARAIFEAAIAMTNQGVQVFPEIMVPLVGTPQELGHQVTLIRQVAEKVFANVGKTIGYKVGTMIEIPRAALVADEIAEQAEFFSFGTNDLTQMTFGYSRDDVGKFIPVHLAQGILQHDPFEVLDQRGVGELVKFATERGRKARPNLKVGICGEHGGEPSSVAFFAKAGLDFVSCSPFRVPIARLAAAQVLV,seq_c2e552342caf47d0,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold1_MD_idx002895,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MPSIKLNSGYDMPAVGFGCWKVDVDTCSEQIYRAIKTGYRLFDGAEDYANEKLVGAGVKKAIDEGIVKREDLFLTSKLWNNYHHPDNVEKALNRTLSDLQVDYVDLFLIHFPVTFKFVPLEEKYPPGFYCGKGDNFDYEDVPILETWKALEKLVKAGKIRSIGVSNFPGALLLDLLRGATIKPSVLQVEHHPYLQQPRLIEFAQSRGIAVTAYSSFGPQSFVELNQGRALNTSPLFENETIKAIAAKHGKSPAQVLLRWSSQRGIAIIPSGPTVPFLLENKDVNSFDLDEQDFADIAKLDINLRFNDPWDWDKIPIFV,seq_ddac800312f1a662,"2,6-dimethoxyphenol" +fold1_WT_idx002899,test,O=C([O-])C(=O)CS,MVHQVLYRALVSTKWLAESIRSGKVGPSLRVLDASWYSPGTRQARKEYQERHVPGASFFDIEECRDTTSPYEMMLPSEAHFGDYVGNLGISNDTHVVVYDGDDLGSFYAPRVWWMFRVFGHRTVSVLNGGFRNWLKEGHPVTSEPSRPEPAVFKATLNRSLLKTYEQVLENLQSKRFQLVDSRAQGRYLGTQPEPDAVGLDSGHIRGSVNVPFMNFLTEDGFEKSPEELRAIFQDKKVDLSQPLIATCRKGVTACHIALAAYLCGKPDVAVYDGSWSEWFRRAPPETRVSQGKSGKA,seq_854e750431f5abbb,"2,6-dimethoxyphenol" +fold1_MD_idx002909,test,CC(C)CC(=O)C(=O)O,MARKIGIIGLGNVGAAVAHGLIAQGVADDYVFIDANEAKVKADQIDFQDAMANLEAHGNIVINDWAALADADVVISTLGNILQQDNPTGDRFAELKFTSSMVQSVGTNLKESGFHGVLVVISNPVDVITALFQHVTGFPAHKVIGTGTLLDTARMQRAVGEAFDLDPRSVSGYNLGEHGNSQFVAWSTVRVMGQPIVTLADAGDIDLAAIEEEARKGGFTVLNGKGYTSYGVATSAIRIAKAVMADAHAELVVSNRRDDMGMYLSYPAIIGRDGVLAETTLDLTTDEQEKLLQSRDYIQQRFDEIVDTL,seq_f4553a9e7414c3f6,guaiacol +fold1_MD_idx002912,test,CC(C)CC(=O)C(=O)O,MARKIGIIGLGNVGAAVAHGLIAQGVADDYVFIDANEAKVKADQIDFQDAMANLEAHGNIVINDWAALADADVVISTLGNIKLQQDNTGDRFAELKFTSSMVQSVGTNLKESGFHGVLVVISNPVDVITALFQHVTGFPAHKVIGTGTLLDTARMQRAVGEAFDLDPRSVSGYNLGEHGNSQFVAWSTVRVMGQPIVTLADAGDIDLAAIEEEARKGGFTVLNGKGYTSYGVATSAIRIAKAVMADAHAELVVSNRRDDMGMYLSYPAIIGRDGVLAETTLDLTTDEQEKLLQSRDYIQQRFDEIVDTL,seq_1732fa86f8888ad7,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold1_MD_idx002916,test,CC(=O)C(=O)[O-],MARKIGIIGLGNVGAAVAHGLIAQGVADDYVFIDANEAKVKADQIDFQDAMANLEAHGNIVINDWAALADADVVISTLGNILQQDNPTGDRFAELKFTSSMVQSVGTNLKESGFHGVLVVISNPVDVITALFQHVTGFPAHKVIGTGTLLDTARMQRAVGEAFDLDPRSVSGYNLGEHGNSQFVAWSTVRVMGQPIVTLADAGDIDLAAIEEEARKGGFTVLNGKGYTSYGVATSAIRIAKAVMADAHAELVVSNRRDDMGMYLSYPAIIGRDGVLAETTLDLTTDEQEKLLQSRDYIQQRFDEIVDTL,seq_f4553a9e7414c3f6,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold1_WT_idx002917,test,O=C([O-])C[C@H](O)C(=O)[O-],MTERIRNVALRSKVCPAETASELIKHGDVVGTSGFTGAGYPKEVPKALAQRMEAAHDRGEKYQISLITGASTGPQLDGELAKANGVYFRSPFNTDATMRNRINAGETEYFDNHLGQVAGRAVQGNYGKFNIALVEATAITEDGGIVPTSSVGNSQTFLNLAEKVIIEVNEWQNPMLEGIHDIWDGNVSGVPTRDIVPIVRADQRVGGPVLRVNPDKIAAIVRTNDRDRNAPFAAPDETAKAIAGYLLDFFGHEVKQNRLPPSLLPLQSGVGNVANAVLEGLKEGPFENLVGYSEVIQDGMLAMLDSGRMRIASASSFSLSPEAAEEINNRMDFFRSKIILRQQDVSNSPGIIRRLGCIAMNGMIEADIYGNVNSTRVMGSKMMNGIGGSGDFARSSYLSIFLSPSTAKGGKISAIVPMAAHVDHIMQDAQIFVTEQGLADLRGLSPVQRAREIISKCAHPDYRPMLQDYFDRALKNSFGKHTPHLLTEALSWHQRFIDTGTMLPS,seq_fa69f528b9ec9827,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold1_MD_idx002919,test,O=C(O)C(=O)Cc1ccccc1,MARKIGIIGLGNVGAAVAHGLIAQGVADDYVFIDANEAKVKADQIDFQDAMANLEAHGNIVINDWAALADADVVISTLGNIKLQQDPTGDRFAELKFTSSMVQSVGTNLKESGFHGVLVVISNPVDVITALFQHVTGFPAHKVIGTGTLLDTARMQRAVGEAFDLDPRSVSGYNLGEHGNSQFVAWSTVRVMGQPIVTLADAGDIDLAAIEEEARKGGFTVLNGKGYTSYGVATSAIRIAKAVMADAHAELVVSNRRDDMGMYLSYPAIIGRDGVLAETTLDLTTDEQEKLLQSRDYIQQRFDEIVDTL,seq_ed041aa59a94e683,syringaldazine +fold1_MD_idx002920,test,CCCCC(=O)C(=O)[O-],MARKIGIIGLGNVGAAVAHGLIAQGVADDYVFIDANEAKVKADQIDFQDAMANLEAHGNIVINDWAALADADVVISTLGNIKLQQDPTGDRFAELKFTSSMVQSVGTNLKESGFHGVLVVISNPVDVITALFQHVTGFPAHKVIGTGTLLDTARMQRAVGEAFDLDPRSVSGYNLGEHGNSQFVAWSTVRVMGQPIVTLADAGDIDLAAIEEEARKGGFTVLNGKGYTSYGVATSAIRIAKAVMADAHAELVVSNRRDDMGMYLSYPAIIGRDGVLAETTLDLTTDEQEKLLQSRDYIQQRFDEIVDTL,seq_ed041aa59a94e683,"2,6-dimethoxyphenol" +fold1_MD_idx002922,test,CC(C)CC(=O)C(=O)O,MARKIGIIGLGNVGAAVAHGLIAQGVADDYVFIDANEAKVKADQIDFQDAMANLEAHGNIVINDWAALADADVVISTLGNIKLQQDPTGDRFAELKFTSSMVQSVGTNLKESGFHGVLVVISNPVDVITALFQHVTGFPAHKVIGTGTLLDTARMQRAVGEAFDLDPRSVSGYNLGEHGNSQFVAWSTVRVMGQPIVTLADAGDIDLAAIEEEARKGGFTVLNGKGYTSYGVATSAIRIAKAVMADAHAELVVSNRRDDMGMYLSYPAIIGRDGVLAETTLDLTTDEQEKLLQSRDYIQQRFDEIVDTL,seq_ed041aa59a94e683,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold1_MD_idx002925,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MQIGLVGLGRMGLNLALNMLDHGHEVIGYCIKRATVDKAAAQGVKGTCSLEEMVGKLVAPRLVWLMIPAGKAVDEVIEQLVPSLAPGDIIVDGGNSHYRDTLRRYKFLKARGIRFADSGTSGGVEGARHGACCMVGAEDEVFAYLEPLFKDITVPGGYLHTGPPGSGHYVKMVHNGIEYGMMQAIGEGMEVLASAPFKLDLKEVARVWRHGSVIRGWLMDLMENALAKDNTLDGIKDIAYSSGEGLWTVEEALRLKVPAPVITAALVMRYRSEQEESFATKVVAALRHEFGGHDVARK,seq_b6271a416986107f,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold1_WT_idx002926,test,CC(=O)Oc1ccc([N+](=O)[O-])cc1,MNNIWWQTKGQGNVHLVLLHGWGLNAEVWRCIDEELSSHFTLHLVDLPGFGRSRGFGALSLADMAEAVLQQAPDKAIWLGWSLGGLVASQIALTHPERVQALVTVASSPCFSARDEWPGIKPDVLAGFQQQLSDDFQRTVERFLALQTMGTETARQDARALKKTVLALPMPEVDVLNGGLEILKTVDLRQPLQNVSMPFLRLYGYLDGLVPRKVVPMLDKLWPHSESYIFAKAAHAPFISHPAEFCHLLVALKQRV,seq_24742c355838f0aa,"2,6-dimethoxyphenol" +fold1_MD_idx002926,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MQIGLVGLGRMGLNLALNMLDHGHEVIGYEIDRATVDKAAAQGVKGTCSLEEMVGKLVAPRLVWLMIPAGKAVDEVIEQLVPSLAPGDIIVDGGNSHYRDTLRRYKFLKARGIRFADSGTSGGVEGARHGACCMVGAEDEVFAYLEPLFKDITVPGGYLHTGPPGSGHYVKMVHNGIEYGMMQAIGEGMEVLASAPFKLDLKEVARVWRHGSVIRGWLMDLMENALAKDNTLDGIKDIAYSSGEGLWTVEEALRLKVPAPVITAALVMRYRSEQEESFATKVVAALRHEFGGHDVARK,seq_5d53a9bf1d838fd2,"2,6-dimethoxyphenol" +fold1_WT_idx002939,test,CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC,MERAVRVESGVLVGVVCLLLACPATATGPEVAQPEVDTTLGRVRGRQVGVKGTDRLVNVFLGIPFAQPPLGPDRFSAPHPAQPWEGVRDASTAPPMCLQDVESMNSSRFVLNGKQQIFSVSEDCLVLNVYSPAEVPAGSGRPVMVWVHGGALITGAATSYDGSALAAYGDVVVVTVQYRLGVLGFFSTGDEHAPGNQGFLDVVAALRWVQENIAPFGGDLNCVTVFGGSAGGSIISGLVLSPVAAGLFHRAITQSGVITTPGIIDSHPWPLAQKIANTLACSSSSPAEMVQCLQQKEGEELVLSKKLKNTIYPLTVDGTVFPKSPKELLKEKPFHSVPFLMGVNNHEFSWLIPRGWGLLDTMEQMSREDMLAISTPVLTSLDVPPEMMPTVIDEYLGSNSDAQAKCQAFQEFMGDVFINVPTVSFSRYLRDSGSPVFFYEFQHRPSSFAKIKPAWVKADHGAEGAFVFGGPFLMDESSRLAFPEATEEEKQLSLTMMAQWTHFARTGDPNSKALPPWPQFNQAEQYLEINPVPRAGQKFREAWMQFWSETLPSKIQQWHQKQKNRKAQEDL,seq_7025c1ce0405846e,"2,6-dimethoxyphenol" +fold1_WT_idx002942,test,CCC(=O)OCC(COC(=O)CC)OC(=O)CC,MLHLVCLALLCHVARGLPTQASHNAQPVINLGYARYQGVRLEAGVDEFLGMRYASPPIGDLRFRAPQDPPANQTLQSATEYGPICIGLDEEESPGDISEDCLFINVFKPSTATSQSKLPVWLFIQGGGYAENSNANYNGTQVIQASDDVIVFVTFNYRVGALGFLASEKVRQNGDLNAGLLDQRKALRWVKQYIEQFGGDPDHIVIHGVSAGAGSVAYHLSAYGGKDEGLFIGAIVESSFWPTQRTVSEMEFQFERFVNDTGCSSARDSLECLREQDIATIQKGNTGSPFPGGSSSPLPDWYFLPVTDGSLVPDELYNAFDAGNFIKVPVLVGDDTDEGSNFAYNASSSADVSRFFKNNYPNLTSQQLNEINQVYPRGKLLPRHAAYFGASSAAYGDATFTCPGNHVASSAARYLPNSVWNYRVNIIDESNIAGGIGVPHTFELPAIFGAGSTGTLSSDSSYLTYNAAIIPVTMHYFISFVQTLNPNTYRYATAPEWNTWGNGQRLRLQTNDTAMEAVPESSLQDCAFWKSLTVPMEV,seq_8468289add27326d,i- +fold1_WT_idx002943,test,CCC(=O)OCC(COC(=O)CC)OC(=O)CC,MVLKQRANYLGFLIVFFTAFLVEAVPIKRQSNSTVDSLPPLIPSRTSAPSSSPSTTDPEAPAMSRNGPLPSDVETKYGMALNATSYPDSVVQAMSIDGGIRAATSQEINELTYYTTLSANSYCRTVIPGATWDCIHCDATEDLKIIKTWSTLIYDTNAMVARGDSEKTIYIVFRGSSSIRNWIADLTFVPVSYPPVSGTKVHKGFLDSYGEVQNELVATVLDQFKQYPSYKVAVTGHSLGGATALLCALDLYQREEGLSSSNLFLYTQGQPRVGDPAFANYVVSTGIPYRRTVNERDIVPHLPPAAFGFLHAGEEYWITDNSPETVQVCTSDLETSDCSNSIVPFTSVLDHLSYFGINTGLCT,seq_3b59ea694a08e2ca,guaiacol +fold1_MD_idx002947,test,OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O,MKAIIVKPPNAGVQVKDVDEKKLDSYGKIKIRTIYNGICGVDREIVNGKLTLSTLPKGKDFLVLGHEAIGVVEESYHGFSQGDLVMPVNRRGCGICRNCLVGRPDFCETGEFGEAGIHKMDGFMREWWYDDPKYLVKIPKSIEDIGILAQPLADIEKSIEEILEVQKRVPVWTCDDGTLNCRKVLVVGTGPIGVLFTLLFRTYGLEVWMANRREPTEVEQTVIEETKTNYYNSSNGYDKLKDSVGKFDVIIDATGADVNILGNVIPLLGRNGVLGLFGFSTSGSVPLDYKTLQEIVHTNKTIIGLVNGQKPHFQQAVVHLASWKTLYPKAAKMLITKTVSINDEKELLKVLREKEHGEIKIRILWE,seq_21a482202d556ad9,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold1_MD_idx002948,test,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O,MKAIIVKPPNAGVQVKDVDEKKLDSYGKIKIRTIYNGICGVDREIVNGKLTLSTLPKGKDFLVLGHEAIGVVEESYHGFSQGDLVMPVNRRGCGICRNCLVGRPDFCETGEFGEAGIHKMDGFMREWWYDDPKYLVKIPKSIEDIGILAQPLADIEKSIEEILEVQKRVPVWTCDDGTLNCRKVLVVGTGPIGVLFTLLFRTYGLEVWMANRREPTEVEQTVIEETKTNYYNSSNGYDKLKDSVGKFDVIIDATGADVNILGNVIPLLGRNGVLGLFGFSTSGSVPLDYKTLQEIVHTNKTIIGLVNGQKPHFQQAVVHLASWKTLYPKAAKMLITKTVSINDEKELLKVLREKEHGEIKIRILWE,seq_21a482202d556ad9,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold1_MD_idx002957,test,CC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MTKIALIGSGQIGAIVGELCLLENLGDLILYDVVPGIPQGKALDLKHFSTILGVNRNILGTNQIEDIKDADIIVITAGVQRKEGMTREDLIGVNGKIMKSVAESVKLHCSKAFVICVSNPLDIMVNVFHKFSNLPHEKICGMAGILDTSRYCSLIADKLKVSAEDVNAVILGGHGDLMVPLQRYTSVNGVPLSEFVKKNMISQNEIQEIIQKTGNMGAEIIKLAKASAAFAPAAAITKMIKSYLYNENNLFTCAVYLNGHYNCSNLFVGSTAKINNKGAHPVEFPLTKEEQDLYTESIASVQSNTQKAFDLIK,seq_88e52957f7d3e3de,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold1_WT_idx002967,test,O=C(O)Cc1ccccc1,MAKLIALTLLGMGLALFRNHQSSYQTRLNALREVQPVELPNCNLVKGIETGSEDLEILPNGLAFISSGLKYPGIKSFNPNSPGKILLMDLNEEDPTVLELGITGSKFDVSSFNPHGISTFTDEDNAMYLLVVNHPDAKSTVELFKFQEEEKSLLHLKTIRHKLLPNLNDIVAVGPEHFYGTNDHYFLDPYLQSWEMYLGLAWSYVVYYSPSEVRVVAEGFDFANGINISPDGKYVYIAELLAHKIHVYEKHANWTLTPLKSLDFNTLVDNISVDPETGDLWVGCHPNGMKIFFYDSENPPASEVLRIQNILTEEPKVTQVYAENGTVLQGSTVASVYKGKLLIGTVFHKALYCEL,seq_0883c4533ed35d21,syringaldazine +fold1_MD_idx002973,test,OC1OC[C@H](O)[C@H](O)[C@H]1O,MSDQVSLGVVGIGKIARDQHLPAIDAEPGFKLTACASRHAEVTGVRNYRDLRALLAAERELDAVSLCAPPQVRYAQARAALEAGKHVMLEKPPGATLGEVAVLEALARERGLTLFATWHSRCASAVEPAREWLATRAIRAVQVRWKEDVRRWHPGQQWIWEPGGLGVFDPGIGALSIVTRILPRELVLREATLIVPSDVQTPIAAELDCADTDGVPVRAEFDWRHGPVEQWEIAVDTADGVLAISRGGAQLSIAGEPVELGPEREYPALYAHFHALIARGESDVDVRPLRLVADAFLFGRRVQTDAFGR,seq_e9999bb7a3bf42cd,dopamine +fold1_WT_idx002976,test,CC(=O)SCC[N+](C)(C)C,MRPPQCLLHTPSLASPLLLLLLWLLGGGVGAEGREDAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPGGTGGNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLSDTPEALINAGDFHGLQVLVGVVKDEGSYFLVYGAPGFSKDNESLISRAEFLAGVRVGVPQVSDLAAEAVVLHYTDWLHPEDPARLREALSDVVGDHNVVCPVAQLAGRLAAQGARVYAYVFEHRASTLSWPLWMGVPHGYEIEFIFGIPLDPSRNYTAEEKIFAQRLMRYWANFARTGDPNEPRDPKAPQWPPYTAGAQQYVSLDLRPLEVRRGLRAQACAFWNRFLPKLLSATDTLDEAERQWKAEFHRWSSYMVHWKNQFDHYSKQDRCSDL,seq_ec9a48d45a2c4dc6,menadione +fold1_WT_idx002990,test,CCCC(=O)CC(O)=N[C@H]1CCOC1=O,MTVKKLYFVPAGRCMLDHSSVNSTLTPGELLDLPVWCYLLETEEGPILVDTGMPESAVNNEGLFNGTFVEGQVLPKMTEEDRIVNILKRVGYEPEDLLYIISSHLHFDHAGGNGAFINTPIIVQRAEYEAAQHSEEYLKECILPNLNYKIIEGDYEVVPGVQLLHTPGHTPGHQSLLIETEKSGPVLLTIDASYTKENFENEVPFAGFDSELALSSIKRLKEVVMKEKPIVFFGHDIEQERGCKVFPEYI,seq_63cd667940408236,"2-methyl-5-hydroxy-1,4-naphthoquinone" +fold1_WT_idx002996,test,CC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1,MTVTDIILIHGALNRGACYDAVVPLLEARGYRVHAPDLTGHTPGDGGHLSVVDMEHYTRPVADILARAEGQSILLGHSLGGASISWLAQHHPDKVAGLIYLTAVLTAPGITPETFVLPGEPNRGTPHALDLIQPVDEGRGLQADFSRLERLREVFMGDYPGEGMPPAEQFIQTQSTVPFGTPNPMEGRALEIPRLYIEALDDVVIPIAVQRQMQKEFPGPVAVVSLPASHAPYYSMPERLAEAIADFADAPAEYRQTATKAGPDRPAGADGGRADRADLP,seq_1fbcb688261834dd,br- +fold1_WT_idx002998,test,CC(=O)Oc1ccc([N+](=O)[O-])cc1,MTVTDIILIHGALNRGACYDAVVPLLEARGYRVHAPDLTGHTPGDGGHLSVVDMEHYTRPVADILARAEGQSILLGHSLGGASISWLAQHHPDKVAGLIYLTAVLTAPGITPETFVLPGEPNRGTPHALDLIQPVDEGRGLQADFSRLERLREVFMGDYPGEGMPPAEQFIQTQSTVPFGTPNPMEGRALEIPRLYIEALDDVVIPIAVQRQMQKEFPGPVAVVSLPASHAPYYSMPERLAEAIADFADAPAEYRQTATKAGPDRPAGADGGRADRADLP,seq_1fbcb688261834dd,mn2+ +fold1_WT_idx003007,test,CCCCC/C=C\C/C=C\CCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MIRRCFQVAARLGHHRGLLEAPRILPRLNPASAFGSSTDSMFSRFLPEKTDLKDYALPNASWCSDMLSLYQEFLEKTKSSGWIKLPSFKSNRDHIRGLKLPSGLAVSSDKGDCRIFTRCIQVEGQGFEYVIFFQPTQKKSVCLFQPGSYLEGPPGFAHGGSLAAMMDETFSKTAFLAGEGLFTLSLNIRFKNLIPVDSLVVMDVELDKIEDQKLYMSCIAHSRDQQTVYAKSSGVFLQLQLEEESPQ,seq_545515dd2f4ec767,h2o2 +fold1_WT_idx003008,test,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MIRRCFQVAARLGHHRGLLEAPRILPRLNPASAFGSSTDSMFSRFLPEKTDLKDYALPNASWCSDMLSLYQEFLEKTKSSGWIKLPSFKSNRDHIRGLKLPSGLAVSSDKGDCRIFTRCIQVEGQGFEYVIFFQPTQKKSVCLFQPGSYLEGPPGFAHGGSLAAMMDETFSKTAFLAGEGLFTLSLNIRFKNLIPVDSLVVMDVELDKIEDQKLYMSCIAHSRDQQTVYAKSSGVFLQLQLEEESPQ,seq_545515dd2f4ec767,reactive black 5 +fold1_MD_idx003008,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MNPLEFHRDNFPGNGKIEVIPKVPVNRETLSLAYTPGVAEPSKAIANGADPDEYTVIPNTVAVVTDGSAILGLGDIGPVAGMPVMEGKAVLFKALAGVDAFPILINTKDVDEIVRTVELISPGFGGINLEDISAPRCFEIEERLRERLDIPVFHDDQHGTAVVTLAGLINALKLVGKKFSEIKVAISGAGAAGIAIAKILHSVGVKEIVTVDRKGIIHEGREDLNPYRREVAEYNVHGIEGGLKEAMEGADVFIGVSAGGIVTPDMVRAMADDAIVFAMANPIPEIMPEEAKRAGARIVATGRSDFPNQINNVLGFPGIFRGALDVKAEDITPSMKLAAAEAIASVVSDDELGEDYIIPSPLHPDVFPKEARAVAEVAMKEGVAGRKVSGEWVEEHTRRLREFYSAFIEPLNEKRKTFSGRGSSP,seq_bf0cbeab05d33d92,reactive black 5 +fold1_MD_idx003023,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSNKIKVEKPLVILHGDEMAQIAFERLLEQFVTSRLDINLLEVDLSAEKRFTTNGQVVLDAIDALIEHGVGIKNAGMTVNRSQLDELLAKYPDVKESELDKLATKSPNGAIRKGIGGNITREDIEFQNLTSVRPDWIDRDIEVDTMDSGGLDFSYSELSNATGVAKVMFVGSSGDPVELHRRTLKKGDPWMLANNSLEEVEAWAHRFFQRALDEKRDIYLGLKDTVVPGYDGVMRAAIEAIYERDYKEKVAAAGLKYHYELIDAQAARIVSNPPERALWGVPDNVSGMKLYKLVQQLKHYGLPERKANVSISRMSAGGGDQYGSYNTPAPEDGIIKVVVDGVEKHARMVKANDPILFMSNDRDAIKDWVKQVFKDASINKKEVYFGLKREFVNYDEVYSSIILEIRKELAALDTPPPSFMIMRPSRQLSKMICDPPRWGLYPAQNLDGDIFSDISAALGGSLATASSVIKSKDGTLLYEAPHGTAHRHYLRYLETDGKEAHFNSSALIFAVANALEEMARREENEALADYAQRLKAALIDTVAQGTITGDLKGKTLDPESENVVDMYGFLDAIEANLNAS,seq_d93e14fea52dacc3,h2o2 +fold1_WT_idx003023,test,CCC(O)C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MTSMTQSLREVIKAMTKARNFERVLGKITLVSAAPGKVICEMKVEEEHTNAIGTLHGGLTATLVDNISTMALLCTERGAPGVSVDMNITYMSPAKLGEDIVITAHVLKQGKTLAFTSVDLTNKATGKLIAQGRHTKHLGN,seq_d4f21d405ed344be,h2o2 +fold1_WT_idx003029,test,CCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MHRTSNGSHATGGNLPDVASHYPVAYEQTLDGTVGFVIDEMTPERATASVEVTDTLRQRWGLVHGGAYCALAEMLATEATVAVVHEKGMMAVGQSNHTSFFRPVKEGHVRAEAVRIHAGSTTWFWDVSLRDDAGRLCAVSSMSIAVRPRRD,seq_f02dff3b90bc2964,n-acetyl-l-tryptophanamide +fold1_MD_idx003032,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MAQKSTIIYTKTDEAPALATSSLLPIVQAYVKNAGITMETRDISLAARIIAQFPERLTGDQKISDALSELGEMVLTPEANIIKLPNISASVPQIKATVAELQAKGYDLPDYPEDPSNDEEKAIKAKFDIAKGSAVNPVLREGNSDRRAPKAVKNYAKNHPHSMGEWKSDSKSHVSSMTSGDFYGSERSVEIEEATNYRIFFTDDAGNKTLLKDKAPLQIGEIIDAAVMNKKALQAFLAEQIEDAKAKDVLFSVHLKATMMKVSDPVIFGHVVKVFFKEIFDKYGDLLSELGVDPNQGLGDLYTKIQNLPEDKQAEIKADIEAVYARRPALAMVNSDKGITNLHVPSDVIVDASMPAAIRSSGGMWGPDGKLKDMKAIIPDRSYSGVYQETIEFCQKHGAFDPSKMGSVSNVGLMAQKAEEYGSHDKTFEMTGTGKVQVIDDNNNVLIEQPVEEGDIFRMCQVKDAPVQDWIKLAVNRAKATGDPAVFWLDEKRAHDSQLINKVNKYLKDYDTDGLELLIKAPVEATRFSLERIREGKDTISVTGNVLRDYLTDLFPILEVGTSAKMLSIVPLMSGGGLFETGAGGSAPKLVQQFVSEGHLDWDSLGEFLALAVSLEHLGSTFDNPKALVLAETLDKATELVLENGRSPSRKVNEIDNRGSHFYLAMYWAQALADQEKDSELKAIFEPVAKALMENEERIANELLEAQGKAMDIKGYYAPDEELKSQAMRPSATLNGIIDSI,seq_fbd1696e20b26781,h2o2 +fold1_MD_idx003040,test,O=C(O)CC(C(=O)O)C(O)C(=O)O,MAGYLRVVRSLCRASGSRPAWAPAALTAPTSQEQPRRHYADKRIKVAKPVVEMDGDEMTRIIWQFIKEKLILPHVDIQLKYFDLGLPNRDQTDDQVTIDSALATQKYSVAVKCATITPDEARVEEFKLKKMWKSPNGTIRNILGGTVFREPIICKNIPRLVPGWTKPITIGRHAHGDQYKATDFVADRAGTFKMVFTPKDGSGVKEWEVYNFPAGGVGMGMYNTDESISGFAHSCFQYAIQKKWPLYMSTKNTILKAYDGRFKDIFQEIFDKHYKTDFDKNKIWYEHRLIDDMVAQVLKSSGGFVWACKNYDGDVQSDILAQGFGSLGLMTSVLVCPDGKTIEAEAAHGTVTRHYREHQKGRPTSTNPIASIFAWTRGLEHRGKLDGNQDLIRFAQMLEKVCVETVESGAMTQDLAGCIHGLSNVKLNEHFLNTTDFLDTIKSNLDRALGRQ,seq_a02b7737f2bdc59c,h2o2 +fold1_WT_idx003043,test,C[C@@H](O)C(=O)SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O,MVLGRGSLCLRSLSALGATCARRGLGQALLGLSLCHSDFRKNLTVQQDIMKVELLPALTDNYMYLIIDEDTQEAAIVDPVQPQKVIEAAKKHHVKLTTVLTTHHHWDHAGGNEKLVKLEPGLKVYGGDDRIGALTHKVTHLSTLQVGSLSVKCLSTPCHTSGHICYFVSKPGSSEPSAVFTGDTLFVAGCGKFYEGTADEMYKALLEVLGRLPPDTKVYCGHEYTVNNLKFARHVEPGNAAIQEKLAWAKEKYAIGEPTVPSTLAEEFTYNPFMRVKEKTVQQHAGETDPVTTMRAIRREKDQFKVPRD,seq_48c5e028e4139ee3,h2o2 +fold1_MD_idx003047,test,O=C(O)CC(C(=O)O)C(O)C(=O)O,MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGRHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYLGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL,seq_93062d7ccc8e3495,h2o2 +fold1_MD_idx003058,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MQIGLVGLGRMGLNLALNMLDHGHEVIGYEIDRATVDKAAAQGVKGTCSLEEMVGKLVAPRLVWLMIPAGKAVDEVIEQLVPSLAPGDIIVDGGNSHYRDTLRRYKFLKARGIRFADSGTSGGVEGARHGACCMVGAEDEVFAYLEPLFKDITVPGGYLHTGPPGSGHYVKMVHNGIEYGMMQAIGEGMEVLASAPFKLDLKEVARVWRHGSVIRGWLMDLMENALAKDNTLDGIKDIAYSSGEGLWTVEEALRLKVPAPVITAALVMRYRSEQEESFATKVVAALRHEFGGHDVARK,seq_5d53a9bf1d838fd2,h2o2 +fold1_WT_idx003067,test,O=P(O)(O)OC(CO)CO,MRKITQAISAVCLLFALNSSAVALASSPSPLNPGTNVARLAEQAPIHWVSVAQIENSLAGRPPMAVGFDIDDTVLFSSPGFWRGKKTFSPESEDYLKNPVFWEKMNNGWDEFSIPKEVARQLIDMHVRRGDAIFFVTGRSPTKTETVSKTLADNFHIPATNMNPVIFAGDKPGQNTKSQWLQDKNIRIFYGDSDNDITAARDVGARGIRILRASNSTYKPLPQAGAFGEEVIVNSEY,seq_54c73ec00f0b1cd3,h2o2 +fold1_MD_idx003077,test,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MYKDLEGKVVVITGSSTGLGKSMAIRFATEKAKVVVNYRSKEDEANSVLEEIKKVGGEAIAVKGDVTVESDIINLVQSAIKEFGKLDVMINNAGLENPVPSHEMSLSDWNKVIDTNLTGAFLGSREAIKYFVENDIKGTVINMSSVHEKIPWPLFVHYAASKGGMRLMTKTLALEYAPKGIRVNNIGPGAINTPINAEKFADPEQRADVESMIPMGYIGEPEEIAAVAAWLASSEASYVTGITLFADGGMTLYPSFQAGRG,seq_ab65f546faca1281,h2o2 +fold1_MD_idx003078,test,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MYKDLEGKVVVITGSSTGLGKSMAIRFATEKAKVVVNYRSKEDEANSVLEEIKKVGGEAIAVKGDVTVESDIINLVQSAIKEFGKLDVMINNAGLENPVPSHEMSLSDWNKVIDTNLTGAFLGSREAIKYFVENDIRGTVINMSSVHEKIPWPLFVHYAASKGGMRLMTKTLALEYAPKGIRVNNIGPGAINTPINAEKFADPEQRADVESMIPMGYIGEPEEIAAVAAWLASSEASYVTGITLFADGGMTLYPSFQAGRG,seq_cf1b69b7bff9bcee,h2o2 +fold1_WT_idx003081,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MGVVEGLLALALVLSACVMCNGGSSSPFIRKVEKTVDMPLDSDVFAVPPGYNAPQQVHITQGDLVGKAVIVSWVTVDEPGSSEVHYWSENSDKKKIAEGKLVTYRFFNYSSGFIHHTTIRNLEYKTKYYYEVGLGNTTRQFWFVTPPEIGPDVPYTFGLIGDLGQSFDSNKTLSHYELNPRKGQTVLFVGDLSYADNYPNHDNIRWDSWGRFTERSVAYQPWIWTAGNHENHFAPEIGETVPFKPYTHRYHVPYKASQSTSPFWYSIKRASAHIIVLASYSAYGKYTPQYKWLEKELPKVNRTETPWLIVLMHSPWYNSYNYHYMEGETMRVMYEPWFVQYKVDVVFAGHVHAYERSERVSNVAYNIVNGLCAPVNDKSAPVYITIGDGGTLEGLATNMTEPQPKYSAFREASFGHAIFDITNRTHAHYSWHRNQDGVAVEADSLWSFNRYWHPVDDSTAHVSH,seq_9de3bfbddbb1a1c0,h2o2 +fold1_MD_idx003081,test,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MYKDLEGKVVVITGSSTGLGKSMAIRFATEKAKVVVNYRSKEDEANSVLEEIKKVGGEAIAVKGDVTVESDVINLVQSAIKEFGKLDVMINNAGLENPVPSHEMSLSDWNKVIDTNLTGAFLGSREAIKYFVENDIKGTVINMSSVHEKIPWPLFVHYAASKGGMKLMTKTLALEYAPKGIRVNNIGPGAINTPINAEKFADPEQRADVESMIPMGYIGEPEEIAAVAAWLASSEASYVTGITLFADGGMTLYPSFQAGRG,seq_d586b061ffaaadc2,h2o2 +fold1_MD_idx003084,test,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MYKDLEGKVVVITGSSTGLGKSMAIRFATEKAKVVVNYRSKEDEANSVLEEIKKVGGEAIAVKGDVTVESDVINLVQSAIKEFGKLDVMINNAGLENPVPSHEMSLSDWNKVIDTNLTGAFLGSREAIKYFVENDIRGTVINMSSVHEKIPWPLFVHYAASKGGMRLMTKTLALEYAPKGIRVNNIGPGAINTPINAEKFADPEQRADVESMIPMGYIGEPEEIAAVAAWLASSEASYVTGITLFADGGMTLYPSFQAGRG,seq_ac8fa69df52f6db7,h2o2 +fold1_MD_idx003085,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MAEQVALSRTQVCGILREELFQGDAFHQSDTHIFIIMGASGDLAKKKIYPTIWWLFRDGLLPENTFIVGYARSRLTVADIRKQSEPFFKATPEEKLKLEDFFARNSYVAGQYDDAASYQRLNSHMNALHLGSQANRLFYLALPPTVYEAVTKNIHESCMSQISWNRIIVEKPFGRDLQSSDRLSNHISSLFREDQIYRIDHYLGKEMVQNLMVLRFANRIFGPIWNRDNIACVILTFKEPFGTEGRGGYFDEFGIIRDVMQNHLLQMLCLVAMEKPASTNSDDVRDEKVKVLKCISEVQANNVVLGQYVGNPDGEGEATKGYLDDPTVPRGSTTATFAAVVLYVENERWDGVPFILRCGKALNERKAEVRLQFHDVAGDIFHQQCKRNELVIRVQPNEAVYTKMMTKKPGMFFNPEESELDLTYGNRYKNVKLPDAYERLILDVFCGSQMHFVRSDELREAWRIFTPLLHQIELEKPKPIPYIYGSRGPTEADELMKRVGFQYEGTYKWVNPHKL,seq_daa7bcc292f3ea21,h2o2 +fold1_WT_idx003089,test,[Mg+2],METSMACCSRSIVLPRVSPQHSSALVPSSINLKSLKSSSLFGESLRMTTKSSVRVNKAKNSSLVTKCELGDSLEEFLAKATTDKGLIRLMMCMGEALRTIGFKVRTASCGGTQCVNTFGDEQLAIDVLADKLLFEALNYSHFCKYACSEELPELQDMGGPVDGGFSVAFDPLDGSSIVDTNFSVGTIFGVWPGDKLTGVTGRDQVAAAMGIYGPRTTYVLALKDYPGTHEFLLLDEGKWQHVKETTEINEGKLFCPGNLRATSDNADYAKLIQYYIKEKYTLRYTGGMVPDVNQIIVKEKGIFTNVISPTAKAKLRLLFEVAPLGFLIEKAGGHSSEGTKSVLDIEVKNLDDRTQVAYGSLNEIIRFEKTLYGSSRLEEPVPVGAAA,seq_03fcdf176f26af41,h2o2 +fold1_MD_idx003093,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSGSENRCRFQKEVDKFFDTLRERTLRDHPQELCEYLMENAKKVAAELRGEVCERIPDAVSPELRSRALTIVVLGASGDLAKAKTFPALFQLYCNGMLPRDVNILGYARSTMEDVEKWKKDTLAGFFTRLDERGCHVGNFLRRISYMTGSYDRDEDFARLNERILRMEEAFQGPEKGGNRLFYLALPPSVFVGVCRGLSKGAMQKPELGWVRLIVEKPFGRDTETSEQLSNQLKPLFNERQVFRIDHYLGKEMVQNIIVTRFANRVFSALWNSNSIACVQITFKEKIGTAGRGGYFDSIGIIRDVIQNHLTQILSLLTMEKPRSLSAEDIRDEKVQVLRQVVPANPAECVLGQYTASADGSTPGYLDDPSVPKGSHCPTFAVLRLHVNNDRWHGVPFIIRAGKALEERLLDIRIQFKDEIRPFGESTQRNELVIRAQPSEAMYLKLTAKTPGLLNDTHQTELDLTYERRYDVTLPDAYESLIHEALLGNSTNFVRVDELDAAWRIYTPLLHAIDRGEVKVLPYAAGSCGPEEAQEFIRISGYKTTNGNAYKCSNA,seq_7e4805cdd30f5c5a,h2o2 +fold1_MD_idx003094,test,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MSGSENRCRFQKEVDKFFDTLRERTLRDHPQELCEYLMENAKKVAAELRGEVCERIPDAVSPELRSRALTIVVLGASGDLAKKATFPALFQLYCNGMLPRDVNILGYARSTMEDVEKWKKDTLAGFFTRLDERGCHVGNFLRRISYMTGSYDRDEDFARLNERILRMEEAFQGPEKGGNRLFYLALPPSVFVGVCRGLSKGAMQKPELGWVRLIVEKPFGRDTETSEQLSNQLKPLFNERQVFRIDHYLGKEMVQNIIVTRFANRVFSALWNSNSIACVQITFKEKIGTAGRGGYFDSIGIIRDVIQNHLTQILSLLTMEKPRSLSAEDIRDEKVQVLRQVVPANPAECVLGQYTASADGSTPGYLDDPSVPKGSHCPTFAVLRLHVNNDRWHGVPFIIRAGKALEERLLDIRIQFKDEIRPFGESTQRNELVIRAQPSEAMYLKLTAKTPGLLNDTHQTELDLTYERRYDVTLPDAYESLIHEALLGNSTNFVRVDELDAAWRIYTPLLHAIDRGEVKVLPYAAGSCGPEEAQEFIRISGYKTTNGNAYKCSNA,seq_b08bf2a2a583bc9f,h2o2 +fold1_MD_idx003096,test,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MAEQVALSRTQVCGILREELFQGDAFHQSDTHIFIIMGASGDLAKKKIYPTIWWLFRDGLLPENTFIVGYARSRLTVADIRKQSEPFFKATPEEKLKLEDFFARNSYVAGQYDDAASYQRLNSHMNALHLGSQANRLFYLALPPTVYEAVTKNIHESCMSQIGWNRIIVEKPFGRDLQSSDRLSNHISSLFREDQIYRIDHYLGKEMVQNLMVLRFANRIFGPIWNRDNIACVILTFKEPFGTEGRGGYFDEFGIIRDVMQNHLLQMLCLVAMEKPASTNSDDVRDEKVKVLKCISEVQANNVVLGQYVGNPDGEGEATKGYLDDPTVPRGSTTATFAAVVLYVENERWDGVPFILRCGKALNERKAEVRLQFHDVAGDIFHQQCKRNELVIGVQPNEAVYTKMMTKKPGMFFNPEESELDLTYGNRYKNVKLPDAYERLILDVFCGSQMHFVRSDELREAWRIFTPLLHQIELEKPKPIPYIYGSRGPTEADELMKRVGFQYEGTYKWVNPHKL,seq_9110c47f645ab58b,h2o2 +fold1_MD_idx003101,test,C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,MSIIVISGCATGIGAATRKVLEAAGHQIVGIDIRDAEVIADLSTAEGRKQAIADVLAKCSKGMDGLVLCAGLGPQTKVLGNVVSVNYFGATELMDAFLPALKKGHQPAAVVISAVASAHLAFDKNPLALALEAGEEAKARAIVEHAGEQGGNLAYAGSKNALTVAVRKRAAAWGEAGVRLNTIAPGATETPLLQAGLQDPRYGESIAKFVPPMGRRAEPSEMASVIAFLMSPAASYVHGAQIVIDGGIDAVMRPTQF,seq_fdab318f00480171,h2o2 +fold1_WT_idx003105,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O,MRILLSNDDGVHAPGIQTLAKALREFADVQVVAPDRNRSGASNSLTLESSLRTFTFENGDIAVQMGTPTDCVYLGVNALMRPRPDIVVSGINAGPNLGDDVIYSGTVAAAMEGRHLGFPALAVSLDGHKHYDTAAAVTCSILRALCKEPLRTGRILNINVPDLPLDQIKGIRVTRCGTRHPADQVIPQQDPRGNTLYWIGPPGGKCDAGPGTDFAAVDEGYVSITPLHVDLTAHSAQDVVSDWLNSVGVGTQW,seq_a9db09c3328f259c,h2o2 +fold1_MD_idx003121,test,OCC(O)CO,MTKIITSPSKFIQGPDELSRLSAYTERLGKKAFIIADDFVTGLVGKTVEESYAGKETGYQMALFGGECSKPEIERLCEMSKSEEADVVVGIGGGKTLDTAKAVGYYNNIPVIVAPTIASTDAPTSALSVIYKENGEFEEYLMLPLNPTFVIMDTKVIASAPARLLVSGMGDALATYFEARATKRANKTTMAGGRVTEAAIALAKLCYDTQILEGLKAKLAAEKHLVTEAVEKIIEANTYLSGIGSESGGLAAAHAIHNGLTVLEETHHMYHGEKVAFGTLAQLILEDAPKAEIEEVVSFCLSVGLPVTLGDLGVKELNEEKLRKVAELSCAEGETIYNMPFEVTPDLVYAAIVTADSVGRYYKEKWA,seq_4ebe7ff750924168,h2o2 +fold1_MD_idx003123,test,C[C@@H](O)CO,MTKIITSPSKFIQGPDELSRLSAYTERLGKKAFIIADDFVTGLVGKTVEESYAGKETGYQMALFGGECSKPEIERLCEMSKSEEADVVVGIGGGKTLDTAKAVGYYNNIPVIVAPTIASTNAPTSALSVIYKENGEFEEYLMLPLNPTFVIMDTKVIASAPARLLVSGMGDALATYFEARATKRANKTTMAGGRVTEAAIALAKLCYDTQILEGLKAKLAAEKHLVTEAVEKIIEANTYLSGIGFESGGLAAAHAIHNGLTVLEETHHMYHGEKVAFGTLAQLILEDAPKAEIEEVVSFCLSVGLPVTLGDLGVKELNEEKLRKVAELSCAEGETIYNMPFEVTPDLVYAAIVTADSVGRYYKEKWA,seq_806f5119f8d71a09,h2o2 +fold1_WT_idx003125,test,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,MAAPPQPVTHLIFDMDGLLLDTERLYSVVFQEICNRYDKKYSWDVKSLVMGKKALEAAQIIIDVLQLPMSKEELVEESQTKLKEVFPTAALMPGAEKLIIHLRKHGIPFALATSSGSASFDMKTSRHKEFFSLFSHIVLGDDPEVQHGKPDPDIFLACAKRFSPPPAMEKCLVFEDAPNGVEAALAAGMQVVMVPDGNLSRDLTTKATLVLNSLQDFQPELFGLPSYE,seq_9f2f6106ed6829ce,h2o2 +fold1_WT_idx003138,test,Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O,MDGNAPEPRYWEKMRLVAEVLKAVEGPIYIATHVDPDGDAIGSSLGLYRALKALGKEAYWVADPPRFLRFLPKEEEYSDPVEKLPPGATLVALDSAEPSRVVGVPVEGFVINIDHHGTNPRFGHLHVVDPSKAATAQMVKDLIDLLGVEWTAEIATPVLTGILTDTGNFRFANTTPEVLRVAAELLGYGVKLAELTDRLQFRPPSYFRLMGQVLSTVAFHFGGLLVTAHLPEDAGAEEDSDDFVGLIRYVEGSVVSVFLRKREEGVKVSIRSRGGVSAQNIALKLGGGGHVPAAGATLKGLDLDQAYERVLEAVREELTRAGYL,seq_3beab89f08130897,h2o2 +fold1_WT_idx003140,test,[Zn+2],MKKKVLALAAAITVVAPLQSVAFAHENDGGSKIKIVHRWSAEDKHKEGVNSHLWIVNRAIDIMSRNTTLVKQDRVAQLNEWRTELENGIYAADYENPYYDNSTFASHFYDPDNGKTYIPFAKQAKETGAKYFKLAGESYKNKDMKQAFFYLGLSLHYLGDVNQPMHAANFTNLSYPQGFHSKYENFVDTIKDNYKVTDGNGYWNWKGTNPEEWIHGAAVVAKQDYSGIVNDNTKDWFVKAAVSQEYADKWRAEVTPMTGKRLMDAQRVTAGYIQLWFDTYGDR,seq_b453ed87078f7e19,h2o2 +fold1_MD_idx003141,test,OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,MKLNKQNLTQLAPEVKLPAYTLADTRQGIAHIGVGGFHRAHQAYYTDALMNTGEGLDWSICGVGLRSEDRKARDDLAGQDYLFTLYELGDTDDTEVRVIGSISDMLLAEDSAQALIDKLASPEIRIVSLTITEGGYCIDDSNGEFMAHLPQIQHDLAHPSSPKTVFGFICAALTQRRAAGIPAFTVMSCDNLPHNGAVTRKALLAFAALHNAELHDWIKAHVSFPNAMVDRITPMTSTAHRLQLHDEHGIDDAWPVVCEPFVQWVLEDKFVNGRPAWEKVGVQFTDDVTPYEEMKIGLLNGSHLALTYLGFLKGYRFVHETMNDPLFVAYMRAYMDLDVTPNLAPVPGIDLTDYKQTLVDRFSNQAIADQLERVCSDGSSAFPKFTVPTINRLIADGRETERAALVVAAWALYLKGVDENGVSYTIPDPRAEFCQGLVSDDALISQRLLAVEEIFGTAIPNSPEFVAAFERCYGSLRDNGVTTTLKHLLKKPV,seq_eec5e3b94d97f041,h2o2 +fold1_WT_idx003150,test,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](OP(=O)(O)OP(=O)(O)O)[C@H]3O)c2[nH]1,MTAQRSTTNPVLEPLVAVHREIYPKADLSILQRAYEVADQRHASQLRQSGDPYITHPLAVANILAELGMDTTTLVAALLHDTVEDTGYTLEALTEEFGEEVGHLVDGVTKLDRVVLGSAAEGETIRKMITAMARDPRVLVIKVADRLHNMRTMRFLPPEKQARKARETLEVIAPLAHRLGMASVKWELEDLSFAILHPKKYEEIVRLVAGRAPSRDTYLAKVRAEIVNTLTASKIKATVEGRPKHYWSIYQKMIVKGRDFDDIHDLVGVRILCDEIRDCYAAVGVVHSLWQPMAGRFKDYIAQPRYGVYQSLHTTVVGPEGKPLEVQIRTRDMHRTAEYGIAAHWRYKEAKGRNGVLHPHAAAEIDDMAWMRQLLDWQREAADPGEFLESLRYDLAVQEIFVFTPKGDVITLPTGSTPVDFAYAVHTEVGHRCIGARVNGRLVALERKLENGEVVEVFTSKAPNAGPSRDWQQFVVSPRAKTKIRQWFAKERREEALETGKDAMAREVRRGGLPLQRLVNGESMAAVARELHYADVSALYTAIGEGHVSAKHVVQRLLAELGGIDQAEEELAERSTPATMPRRPRSTDDVGVSVPGAPGVLTKLAKCCTPVPGDVIMGFVTRGGGVSVHRTDCTNAASLQQQAERIIEVLWAPSPSSVFLVAIQVEALDRHRLLSDVTRALADEKVNILSASVTTSGDRVAISRFTFEMGDPKHLGHLLNAVRNVEGVYDVYRVTSAA,seq_698759fff22a63e8,h2o2 +fold1_MD_idx003154,test,OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,MKLNKQNLTQLAPEVKLPAYTLADTRQGIAHIGVGGFHRAHQAYYTDALMNTGEGLDWSICGVGLRSEDRKARDDLAGQDYLFTLYELGDTDDTEVRVIGSISDMLLAEDSAQALIDKLASPEIRIVSLTITEGGYCIDDSNGEFMAHLPQIQHDLAHPSSPKTVFGFICAALTQRRAAGIPAFTVMSCDNLPHNGAVTRKALLAFAALHNAELHDWIKAHVSFPNAMVDRITPMTSTAHRLQLHDEHGIDDAWPVVCEPFVQWVLEDKFVNGRPAWEKVGVQFTDDVTPYEEMKIGLLDGSHLALTYLGFLKGYRFVHETMNDPLFVAYMRAYMDLDVTPNLAPVPGIDLTDYKQTLVDRFSNQAIADQLERVCSDGSSKFPKFTVPTINRLIADGRETERAALVVAAWALYLKGVDENGVSYTIPDPRAEFCQGLVSDDALISQRLLAVEEIFGTAIPNSPEFVAAFERCYGSLRDNGVTTTLKHLLKKPV,seq_0acd0ea151283c47,h2o2 +fold1_MD_idx003160,test,OC[C@@H](O)C(O)[C@H](O)CO,MKLNKQNLTQLAPEVKLPAYTLADTRQGIAHIGVGGFHRAHQAYYTDALMNTGEGLDWSICGVGLRSEDRKARDDLAGQDYLFTLYELGDTDDTEVRVIGSISDMLLAEDSAQALIDKLASPEIRIVSLTITEGGYCIDDSNGEFMAHLPQIQHDLAHPSSPKTVFGFICAALTQRRAAGIPAFTVMSCDNLPHNGAVTRKALLAFAALHNAELHDWIKAHVSFPNAMVDRITPMTSTAHRLQLHDEHGIDDAWPVVCEPFVQWVLEDKFVNGRPAWEKVGVQFTDDVTPYEEMKIGLLNGSHLALTYLGFLKGYRFVHETMNDPLFVAYMRAYMDLDVTPNLAPVPGIDLTDYKQTLVDRFSNQAIADQLEAVCSDGSSKFPKFTVPTINRLIADGRETERAALVVAAWALYLKGVDENGVSYTIPDPRAEFCQGLVSDDALISQRLLAVEEIFGTAIPNSPEFVAAFERCYGSLRDNGVTTTLKHLLKKPV,seq_a0c40e236b97fc4b,h2o2 +fold1_MD_idx003165,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MKLNKQNLTQLAPEVKLPAYTLADTRQGIAHIGVGGFHRAHQAYYTDALMNTGEGLDWSICGVGLRSEDRKARDDLAGQDYLFTLYELGDTDDTEVRVIGSISDMLLAEDSAQALIDKLASPEIRIVSLTITEGGYCIDDSNGEFMAHLPQIQHDLAHPSSPKTVFGFICAALTQRRAAGIPAFTVMSCDALPHNGAVTRKALLAFAALHNAELHDWIKAHVSFPNAMVDRITPMTSTAHRLQLHDEHGIDDAWPVVCEPFVQWVLEDKFVNGRPAWEKVGVQFTDDVTPYEEMKIGLLAGSHLALTYLGFLKGYRFVHETMNDPLFVAYMRAYMDLDVTPNLAPVPGIDLTDYKQTLVDRFSNQAIADQLERVCSDGSSKFPKFTVPTINRLIADGRETERAALVVAAWALYLKGVDENGVSYTIPDPRAEFCQGLVSDDALISQRLLAVEEIFGTAIPNSPEFVAAFERCYGSLRDNGVTTTLKHLLKKPV,seq_51204bd6f39fb24b,h2o2 +fold1_WT_idx003176,test,CC(O)=N[C@@H]1[C@@H](O)C[C@](Oc2ccc3c(C)cc(=O)oc3c2)(C(=O)O)O[C@H]1C(O)[C@H](O)CO,MLPSTVQTLTLLLTSGGVLLSLYVSASLSYLLYSDVLLKFSSTKTTAPTMSLECTNASNAQTVNHSATKEMTFPPPEPEWTYPRLSCQGSTFQKALLISPHRFGEIKGNSAPLIIREPFVACGPKECRHFALTHYAAQPGGYYNGTRKDRNKLRHLVSVKLGKIPTVENSIFHMAAWSGSACHDGREWTYIGVDGPDNDALVKIKYGEAYTDTYHSYAHNILRTQESACNCIGGDCYLMITDGSASGISKCRFLKIREGRIIKEILPTGRVEHTEECTCGFASNKTIECACRDNSYTAKRPFVKLNVETDTAEIRLMCTKTYLDTPRPDDGSIAGPCESNGDKWLGGIKGGFVHQRMASKIGRWYSRTMSKTNRMGMELYVKYDGDPWTDSDALTLSGVMVSIEEPGWYSFGFEIKDKKCDVPCIGIEMVHDGGKDTWHSAATAIYCLMGSGQLLWDTVTGVDMAL,seq_11f45fa4eb03e4a1,h2o2 +fold1_WT_idx003178,test,CC(O)=N[C@@H]1[C@@H](O)C[C@](Oc2ccc3c(C)cc(=O)oc3c2)(C(=O)O)O[C@H]1C(O)[C@H](O)CO,MNPNQKIITIGSICMVVGIISLILQIGNIISIWISHSIQTGSQNHTGICNQSIITYKNSTWVNQTYVNISNTNVVAGKGTTSVILAGNSSLCPIRGWAIYSKDNGIRIGSKGDVFVIREPFISCSHLECRTFFLTQGALLNDKHSNGTVKDRSPYRALMSCPVGEAPSPYNSRFESVAWSACACHDGMGWLTIGISGPDDEAVAVLKYNGIITETIKSWRKKILRTQESECVCVNGSCFTIMTDGPSDGPASYKIFKIEKGKVTKSIELDAPNSHYEECSCYPDTGKVMCVCRDNWHGSNRPWVSFDQNLDYQIGYICSGVFGDNPRPKDGKGSCGPVYVDGANGVKGFSYRYGNGVWIGRTKSDSSRQGFEMIWDPNGWTETDSNFFVKQDIVAMTDWSGYSGSFVQHPELTGLDCMRPCFWVELIRGRPKEKTIWTSGSSISFCGVNSDTVDWSWPDGAELPFTIDK,seq_ed763bc3a8b1ff3c,h2o2 +fold1_MD_idx003179,test,CC(C)[C@H](C(=O)O)[C@@H](O)C(=O)O,MKKRIALLPGDGIGPEVLESATDVLKSVAERFNHEFEFEYGLIGGAAIDEHHNPLPEETVAACKNADAILLGAVGGPKWDQNPSELRPEKGLLSIRKQLDLFANLRPVKVFESLSDASPLKKEYIDNVDFVIVRELTGGLYFGQPSKRYVNTEGEQEAVDTLFYKRTEIERVIREGFKMAAARKGKVTSVDKANVLESSRLWREVAEDVAQEFPDVKLEHMLVDNAAMQLIYAPNQFDVVVTENMFGDILSDWASMLTGSLGMLPSASLSSSGLHLFEPVHGSAPDIAGKGMANPFAAILSAAMLLRTSFGLEEEAKAVEDAVNKVLASGKRTRDLARSEEFSSTQAITEEVKAAIMSENTISNV,seq_b09d79f9ee8ebf37,h2o2 +fold1_WT_idx003179,test,CC(O)=N[C@@H]1[C@@H](O)C[C@](Oc2ccc3c(C)cc(=O)oc3c2)(C(=O)O)O[C@H]1C(O)[C@H](O)CO,MNPNQKIITIGSICMVVGIISLILQIGNIVSIWISHSIQTGNQNHTGTCDQSIITYKNSTWVNQTYVNISNTNVVAGKDTTSVILAGNSSLCPIRGWAIYSKDNGVRIGSKGDVFVIREPFISCSHLECKTFFLTQGALLNDKHSNGTVKDRSPYRALMSCPVGEAPSPYNSRFESVAWSASACHDGMGWLTIGISGPDDGAVAVLKYNGIITETIKSWRKEILRTQESECVCVNGSCFTIMTDGPSGGPASYKIFKIEKGKVTKSIELDAPNSHYEECSCYPDTSKVMCVCRDNWHGSNRPWVSFDQNLDYQMGYICSGVFGDNPRPKDGKGSCGPVNVDGADGVKGFSYRYGNGGWIGRTKSNSSRKGFEMIWDPNGWTDPDSNFLVKQDIVAMTDWSGYSGSFVQHPELTGLDCMRPCFWVELIRGRPKENTIWTSGSSISFCGVNSDTVDWSWPDDAELPLNIDK,seq_8a129f316c624b3b,h2o2 +fold1_MD_idx003180,test,CC(C)[C@H](C(=O)O)[C@@H](O)C(=O)O,MKKRIALLPGDGIGPEVLESATDVLKSVAERFNHEFEFEYGLIGGAAIDEHHNPLPEETVAACKNADAILLGAVGGPKWDQNPSELRPEKGLLSIRKQLDLFANLRPVKVFESLSDASPLKKEYIDNVDFVIVRELTGGLYFGQPSKRYVNTEGEQEAVDTLFYKRTEIERVIREGFKMAAARKGKVTSVDKANVLESSRLWREVAEDVAQEFPDVKLEHMLVDNAAMQLIYAPNQFDVVVTENMFGDILSDVASMLTGSLGMLPSASLSSSGLHLFEPVHGSAPDIAGKGMANPFAAILSAAMLLRTSFGLEEEAKAVEDAVNKVLASGKRTRDLARSEEFSSTQAITEEVKAAIMSENTISNV,seq_10f4ce162bf2a98d,h2o2 +fold1_WT_idx003197,test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seq_9fc8819859c4a952,h2o2 +fold1_WT_idx003206,test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seq_d3d2e125d03f7c0d,h2o2 +fold1_MD_idx003206,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MKVYYEEDANYDAVKDKTIAVIGYGSQGMAQSCNMKDSGLNVIVGLRPNDADWEKAKADGHTVMSVEEAAEKADIIHILIPDEVQKDVYNNQIKQHLTEGKTLSFSHGYNVHFKYIDPIKGVNVIMVAPKSPGAMVRRTYTEGFGVPGLVCVERDETGDALDIALGMAKAEGLTKAGVIKTTFKEETETDLFGEQAVLCGGVTELIKAGFDTLVEAGYSPEMAYFETCNELKLIVDLIYQKGLAGMWNDVSNTAEYGGFVTRERVINEESRKAMREILKEIQNGKFARDWALENVSGIPHLNAMRRLEDESLLETTGKKLRKMCGLQKD,seq_1fa7f36d5f13a494,h2o2 +fold1_WT_idx003207,test,OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,MKAVIVFCLMALSIVDAAWKPLPENLKEDLIVYQVYPRSFKDSNGDGIGDIEGIKEKLDHFLEMGVDMFWLSPIYPSPMVDFGYDISNYTDVHPIFGTISDLDNLVSAAHEKGLKIILDFVPNHTSDQHEWFQLSLKNIEPYNNYYIWHPGKIVNGKRVPPTNWVGVFGGSAWSWREERQAYYLHQFAPEQPDLNYYNPVVLDDMQNVLRFWLRRGFDGFRVDALPYICEDMRFLDEPLSGETNDPNKTEYTLKIYTHDIPETYNVVRKFRDVLDEFPQPKHMLIEAYTNLSMTMKYYDYGADFPFNFAFIKNVSRDSNSSDFKKLVDNWMTYMPPSGIPNWVPGNHDQLRLVSRFGEEKARMITTMSLLLPGVAVNYYGDEIGMSDTYISWEDTQDPQGCGAGKENYQTMSRDPARTPFQWDDSVSAGFSSSSNTWLRVNENYKTVNLAAEKKDKNSFFNMFKKFASLKKSPYFKEANLNTRMLNDNVFAFSRETEDNGSLYAILNFSNEEQIVDLKAFNNVPKKLNMFYNNFNSDIKSISNNEQVKVSALGFFILISQDAKFGNF,seq_d3d2e125d03f7c0d,h2o2 +fold1_WT_idx003213,test,O=C(CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@H](O)CO,MATKIVLVGAGSAQFGYGTLGDIFQSRALYGSEIILHDINPVALAVTEKTAKDFLAKEDLPFIVSATTDRRTALRGAEFVIISIEVGDRFALWDLDWQIPQQYGIQQVYGENGGPGGLFHSLRIIPPILDICADVADICPDAWIFNYSNPMSRICTTVHRRFPELNFVGMCHEIASLERYLPEMLNTSFDNLSLRAGGLNHFSVLLDARYKDSGKDAYADVRAKAPDYFASLPGYSDILAYTRQHGKLVDTEGSTERHALGGKDSSYPWADRTLFKEILEKFHCMPITVDSHFGEYISWAGEVSDHRGILDFYTFYRNYLGGVQPKIELKLKERVVSIMEGILTDSGYEEAAVNIPNRGFIKQLPEFIAVEVPAIIDRKGVHGIQVDIPPGIGGLLSNQIAIHDLTAEAIIAGSRDLVIQALLVDSVNNQCRAIPELVDVMISRQQPWLNYLK,seq_37c87c1c10c9e400,h2o2 +fold1_WT_idx003214,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MATKIVLVGAGSAQFGYGTLGDIFQSRALYGSEIILHDINPVALAVTEKTAKDFLAKEDLPFIVSATTDRRTALRGAEFVIISIEVGDRFALWDLDWQIPQQYGIQQVYGENGGPGGLFHSLRIIPPILDICADVADICPDAWIFNYSNPMSRICTTVHRRFPELNFVGMCHEIASLERYLPEMLNTSFDNLSLRAGGLNHFSVLLDARYKDSGKDAYADVRAKAPDYFASLPGYSDILAYTRQHGKLVDTEGSTERHALGGKDSSYPWADRTLFKEILEKFHCMPITVDSHFGEYISWAGEVSDHRGILDFYTFYRNYLGGVQPKIELKLKERVVSIMEGILTDSGYEEAAVNIPNRGFIKQLPEFIAVEVPAIIDRKGVHGIQVDIPPGIGGLLSNQIAIHDLTAEAIIAGSRDLVIQALLVDSVNNQCRAIPELVDVMISRQQPWLNYLK,seq_37c87c1c10c9e400,h2o2 +fold1_MD_idx003220,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MTANPSLVLNKIDDISFETYDAPEISEPTDVLVQVKKTGICGSDIHFYAHGRIGNFVLTKPMVLGHESAGTVVQVGKGVTSLKVGDNVAIEPGIPSRFSDEYKSGHYNLCPHMAFAATPNSKEGEPNPPGTLCKYFKSPEDFLVKLPDHVSLELGALVEPLSVGVHASKLGSVAFGDYVAVFGAGPVGLLAAAVAKTFGAKGVIVVDIFDRKLKMAKDIGAATHTFNSKTGGSEELIKAFGGNVPNVVLECTGAEPCIKLGVDAIAPGGRFVQVGNAAGPVSFPITVFAMKELTLFGSFRYGFNDYKTAVGIFDTNYQNGRENAPIDFEQLITHRYKFKDAIEAYDLVRAGKGAVKCLIDGPE,seq_0abfacf182a368aa,h2o2 +fold1_WT_idx003225,test,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,MAFPAGFGWAAATAAYQVEGGWDADGKGPCVWDTFTHQGGERVFKNQTGDVACGSYTLWEEDLKCIKQLGLTHYRFSLSWSRLLPDGTTGFINQKGIDYYNKIIDDLLKNGVTPIVTLYHFDLPQTLEDQGGWLSEAIIESFDKYAQFCFSTFGDRVKQWITINEANVLSVMSYDLGMFPPGIPHFGTGGYQAAHNLIKAHARSWHSYDSLFRKKQKGMVSLSLFAVWLEPADPNSVSDQEAAKRAITFHLDLFAKPIFIDGDYPEVVKSQIASMSQKQGYPSSRLPEFTEEEKKMIKGTADFFAVQYYTTRLIKYQENKKGELGILQDAEIEFFPDPSWKNVDWIYVVPWGVCKLLKYIKDTYNNPVIYITENGFPQSDPAPLDDTQRWEYFRQTFQELFKAIQLDKVNLQVYCAWSLLDNFEWNQGYSSRFGLFHVDFEDPARPRVPYTSAKEYAKIIRNNGLEAHL,seq_a7888100d7581217,h2o2 +fold1_MD_idx003227,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MTANPSLVLNKIDDISFETYDAPEISEPTDVLVQVKKTGICGSDIHFYAHGRIGNFVLTKPMVLGHESAGTVVQVGKGVTSLKVGDNVAIEPGIPSRFSDEYKSGHYNLCPHMAFAATPNSKEGEPNPPGTLCKYFKSPEDFLVKLPDHVSLELGALVEPLSVGVHASKLGSVAFGDYVAVFGAGPVGLLAAAVAKTFGAKGVIVVDRFDNKLKMAKDIGAATHTFNSKTGGSEELIKAFGGNVPNVVLECTGAEPCIKLGVDAIAPGGRFVQVGNAAGPVSFPITVFAMKELTLFGSFRYGFNDYKTAVGIFDTNYQNGRENAPIDFEQLITHRYKFKDAIEAYDLVRAGKGAVKCLIDGPE,seq_85e3648cb59f8ae2,h2o2 +fold1_WT_idx003253,test,O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,MKNIKKMVLVSAFAGTCLTPHAQTASPVIPTDPAIETHIREWLQKMTLEQKIGQMCEITIDVVSDLETSRKKGFCLSEAMLDTVIGKYKVGSLLNVPLGVAQKKEKWAEAIKQIQEKSMKEIGIPCIYGVDQIHGTTYTLDGTMFPQGINMGATFNRELTRRGAKISAYETKAGCIPWTFAPVVDLGRDPRWARMWENYGEDCYVNAEMGVSAVKGFQGEDPNRIGEYNVAACMKHYMGYGVPVSGKDRTPSSISRSDMREKHFAPFLAAVRQGALSVMVNSGVDNGLPFHANRELLTEWLKEDLNWDGLIVTDWADINNLCTRDHIAATKKEAVKIVINAGIDMSMVPYEVSFCDYLKELVEEGEVSMERIDDAVARVLRLKYRLGLFDHPYWDIKKYDKFGSKEFAAVALQAAEESEVLLKNDGNILPIAKGKKILLTGPNANSMRCLNGGWSYSWQGHVADEYAQAYHTIYEALCEKYGKENIIYEPGVTYASYKNDNWWEENKPETEKPVAAAAQADIIITCIGENSYCETPGNLTDLTLSENQRNLVKALAATGKPIVLVLNQGRPRIINDIVPLAKAVVNIMLPSNYGGDALANLLAGDANFSGKMPFTYPRLINALATYDYKPCENMGQMGGNYNYDSVMDIQWPFGFGLSYTNYKYSNLKVNKPTFNADDELIFTVDVTNTGKVAGKESVLLFSKDLVASSTPDNIRLRNFEKVSLEPGETKTVTLKLKGSDLAFVGYDGKWRLEKGDFKIKCGDQWMDIVCDQTKVWNTPNKNTLHK,seq_a59c6b41337c3133,l-tryptophan +fold1_MD_idx003255,test,O=C(O)[C@H](O)COP(=O)(O)O,MKIVVITEKPFAENAVKGIREILEKAGHEVVMIEKYKKKEDVIERIKDADGVIVRSDKIDEEIIKAGEKVKIIVRAGAGYDNIDIEACNQGKIVVMNTPGQNRNGVAELCIGMMIFGFRKGFKEGKGRELKDKTLGICGCGYVGKRVKEIAEGIGMKIKVYDPFITTENQVKKIEELFEECQVISLHLPLTKETKGKIGYELIKKLPYGGMICNTARKEIIDEEGLIRIMREREDLIYITDVAPTSKVFNNEFKGRFFATPIAIGAETEESNINAGMAAASQICDFFTNGTVKFQVNKF,seq_bdb8b6822373a105,l-tryptophan +fold1_MD_idx003256,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MSLPVVLIADKLAPSTVAALGDQVEVRWVDGPDRDKLLAAVPEADALLVRSATTVDAEVLAAAPKLKIVARAGVGLDNVDVDAATARGVLVVNAPTSNIHSAAEHALALLLAASRQIPAADASLREHTWKRSSFSGTEIFGKTVGVVGLGRIGQLVAQRIAAFGAYVVAYDPYVSPARAAQLGIELLSLDDLLARADFISVHLPKTPETAGLIDKEALAKTKPGVIIVNAARGGLVDEAALADAITGGHVRAAGLDVFATEPCTDSPLFELAQVVVTPHLGASTAEAQDRAGTDVAESVRLALAGEFVPDAVNVGGVVVNEEVAPWLDLVRKLGVLAGVLSDELPVSLSVQVRGELAAEEVEVLRLSALRGLFSAVIEDAVTFVNAPALAAERGVTAEICKASESPNHRSVVDVRAVGADGSVVTVSGTLYGPQLSQKIVQINGRHFDLRAQGINLIIHYVDRPGALGKIGTLLGTAGVNIQAAQLSEDAEGPGATILLRLDQDVPDDVRTAIAAAVDAYKLEVVDLS,seq_333c14c34e4f4189,l-tryptophan +fold1_WT_idx003262,test,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O,MKLLSVAAVALLAAQAAGASIKHRLNGFTILEHPDPAKRDLLQDIVTWDDKSLFINGERIMLFSGEVHPFRLPVPSLWLDIFHKIRALGFNCVSFYIDWALLEGKPGDYRAEGIFALEPFFDAAKEAGIYLIARPGSYINAEVSGGGFPGWLQRVNGTLRSSDEPFLKATDNYIANAAAAVAKAQITNGGPVILYQPENEYSGGCCGVKYPDADYMQYVMDQARKADIVVPFISNDASPSGHNAPGSGTGAVDIYGHDSYPLGFDCANPSVWPEGKLPDNFRTLHLEQSPSTPYSLLEFQAGAFDPWGGPGFEKCYALVNHEFSRVFYRNDLSFGVSTFNLYMTFGGTNWGNLGHPGGYTSYDYGSPITETRNVTREKYSDIKLLANFVKASPSYLTATPRNLTTGVYTDTSDLAVTPLIGDSPGSFFVVRHTDYSSQESTSYKLKLPTSAGNLTIPQLEGTLSLNGRDSKIHVVDYNVSGTNIIYSTAEVFTWKKFDGNKVLVLYGGPKEHHELAIASKSNVTIIEGSDSGIVSTRKGSSVIIGWDVSSTRRIVQVGDLRVFLLDRNSAYNYWVPELPTEGTSPGFSTSKTTASSIIVKAGYLLRGAHLDGADLHLTADFNATTPIEVIGAPTGAKNLFVNGEKASHTVDKNGIWSSEVKYAAPEIKLPGLKDLDWKYLDTLPEIKSSYDDSAWVSADLPKTKNTHRPLDTPTSLYSSDYGFHTGYLIYRGHFVANGKESEFFIRTQGGSAFGSSVWLNETYLGSWTGADYAMDGNSTYKLSQLESGKNYVITVVIDNLGLDENWTVGEETMKNPRGILSYKLSGQDASAITWKLTGNLGGEDYQDKVRGPLNEGGLYAERQGFHQPQPPSESWESGSPLEGLSKPGIGFYTAQFDLDLPKGWDVPLYFNFGNNTQAARAQLYVNGYQYGKFTGNVGPQTSFPVPEGILNYRGTNYVALSLWALESDGAKLGSFELSYTTPVLTGYGNVESPEQPKYEQRKGAY,seq_f316ae0db1a83bd0,l-tryptophan +fold1_WT_idx003263,test,O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,MRSSPVLLLVIALVAAAHLAPLECDGPNPNPEIGNTGGLSRQGFPAGFVFGTAASAYQVEGMARQGGRGPCIWDAFVAIPGMIAGNGTADVTVDEYHRYKEDVGIMKNMGFDAYRFSIIWSRIFPDGTGKVNQEGVDYYNRLIDYMLQQGITPYANLYHYDLPLALHQQYLGWLSPKIVGAFADYAEFCFKVFGDRVKNWFTFNEPRVVAALGYDNGFHAPGRCSKCPAGGDSRTEPYIVTHNIILSHAAAVQRYREKYQPHQKGRIGILLDFVWYEPHSDSNADQAAAQRARDFHIGWFLDPITNGRYPSSMLKIVGNRLPGFSADESRMVKGSIDYVGINQYTSYYMKDPGAWNQTPVSYQDDWHVGFVYERNGVPIGPRANSDWLYIVPWGMNKAVTYVKERYGNPTMILSENGMDQPGNVSIADGVHDTVRIRYYRDYITELKKAIDNGARVAGYFAWSLLDNFEWRLGYTARFGIVYVDFNTLKRYPKDSALWFKNMLSEKKRS,seq_acd2ae9341a5fcaf,l-tryptophan +fold1_MD_idx003264,test,O=C(O)[C@H](O)COP(=O)(O)O,MAKVSLEKDKIKFLLVEGVHQKALESLRAAGYTNIEFHKGALDDEQLKESIRDAHFIGLRSRTHLTEDVINAAEKLVAIGCFCIGTNQVDLDAAAKRGIPVFNAPFSNTRSVAELVIGELLLLLRGVPEANAKAHRGVWNKLAAGSFEARGKKLGIIGYGHIGTQLGILAESLGMYVYFYDIENKLPLGNATQVQHLSDLLNMSDVVSLHVPENPSTKNMMGAKEISLMKPGSLLINASRGTVVDIPALCDALASKHLAGAAIDVFPTEPATNSDPFTSPLCEFDNVLLTPHIGGSTQEAQENIGLEVAGKLIKYSDNGSTLSAVNFPEVSLPLHGGRRLMHIHENRPGVLTALNKIFAEQGVAIAAQYLQTSAQMGYVVIDIEADEDVAEKALQAMKAIPGTIRARLLY,seq_e17444b22e8a5989,l-tryptophan +fold1_WT_idx003268,test,OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,MLERKEHKKMYKSGKNWAVVTLSTAALVFGATTVNASADTNIENNDSSTVQVTTGDNDIAVKSVTLGSGQVSAASDTTIRTSANANSASSAANTQNSNSQVASSAAITSSTSSAASSNNTDSKAAQENTNTAKNDDTQKAAPANESSEAKNEPAVNVNDSSAAKNDDQQSSKKNTTAKLNKDAENVVKKAGIDPNSLTDDQIKALNKMNFSKAAKSGTQMTYNDFQKIADTLIKQDGRYTVPFFKASEIKNMPAATTKDAQTNTIEPLDVWDSWPVQDVRTGQVANWNGYQLVIAMMGIPNQNDNHIYLLYNKYGDNELSHWKNVGPIFGYNSTAVSQEWSGSAVLNSDNSIQLFYTRVDTSDNNTNHQKIASATLYLTDNNGNVSLAQVANDHIVFEGDGYYYQTYDQWKATNKGADNIAMRDAHVIEDDNGDRYLVFEASTGLENYQGEDQIYNWLNYGGDDAFNIKSLFRILSNDDIKSRATWANAAIGILKLNKDEKNPKVAELYSPLISAPMVSDEIERPNVVKLGNKYYLFAATRLNRGSNDDAWMNANYAVGDNVAMVGYVADSLTGSYKPLNDSGVVLTASVPANWRTATYSYYAVPVAGKDDQVLVTSYMTNRNGVAGKGMDSTWAPSFLLQINPDNTTTVLAKMTNQGDWIWDDSSENLDMIGDLDSAALPGERDKPVDWDLIGYGLKPHDPATPNDPETPTTPETPETPNTPKTPKTPENPGTPQTPNTPNTPEIPLTPETPKQPETQTNNRLPQTGNNANKAMIGLGMGTLLSMFGLAEINKRRFN,seq_a33399c9db35de94,o2 +fold1_WT_idx003277,test,OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,MKKRKILSLIAFLCISFIANAQQKLTSPDNNLVMTFQVDSKGAPTYELTYKNKVVIKPSTLGLELKKEDNTRTDFDWVDRRDLTKLDSKTNLYDGFEVKDTQTATFDETWQPVWGEEKEIRNHYNELAVTLYQPMNDRSIVIRFRLFNDGLGFRYEFPQQKSLNYFVIKEEHSQFGMNGDHIAFWIPGDYDTQEYDYTISRLSEIRGLMKEAITPNSSQTPFSQTGVQTALMMKTDDGLYINLHEAALVDYSCMHLNLDDKNMVFESWLTPDAKGDKGYMQTPCNTPWRTIIVSDDARNILASRITLNLNEPCKIADAASWVKPVKYIGVWWDMITGKGSWAYTDELTSVKLGETDYSKTKPNGKHSANTANVKRYIDFAAAHGFDAVLVEGWNEGWEDWFGNSKDYVFDFVTPYPDFDVKEIHRYAARKGIKMMMHHETSASVRNYERHMDKAYQFMADNGYNSVKSGYVGNIIPRGEHHYGQWMNNHYLYAVKKAADYKIMVNAHEATRPTGICRTYPNLIGNESARGTEYESFGGNKVYHTTILPFTRLVGGPMDYTPGIFETHCNKMNPANNSQVRSTIARQLALYVTMYSPLQMAADIPENYERFMDAFQFIKDVALDWDETNYLEAEPGEYITIARKAKDTDDWYVGCTAGENGHTSKLVFDFLTPGKQYIATVYADAKDADWKENPQAYTIKKGILTNKSKLNLHAANGGGYAISIKEVKDKSEAKGLKRL,seq_0b30c7fffbad962e,4-nitrocatechol +fold1_MD_idx003280,test,O=C(O)[C@H](O)COP(=O)(O)O,MAKVSLEKDKIKFLLVEGVHQKALESLRAAGYTNIEFHKGALDDEQLKESIRDAHFIGLRSRTHLTEDVINAAEKLVAIGCFCIGTNQVDLDAAAKRGIPVFNAPFSNTRSVAELVIGELLLLLRGVPEANAKAHRGVWNKLAAGSFEARGKKLGIIGYGHIGTQLGILAESLGMYVYFYDIENKLPLGNATQVQHLSDLLNMSDVVSLHVPENPSTKNMMGAKEISLMKPGSLLINASRGTVVDIPALCDALASKHLAGAAIDVFPTEPATNSDPFTSPLCEFDNVLLTPHIGGSTQEAQENIGLEVAGKLIKYSDNGSTLSAVNFPEVSLPLAGGRRLMHIHENRPGVLTALNKIFAEQGVNIAAQYLQTSAQMGYVVIDIEADEDVAEKALQAMKAIPGTIRARLLY,seq_5a7a674d0e459011,"3-(2,3-dihydroxyphenyl)propanoate" +fold1_MD_idx003287,test,O=C([O-])CCC(=O)C(=O)[O-],MAKVSLEKDKIKFLLVEGVHQKALESLRAAGYTNIEFHKGALDDEQLKESIRDAHFIGLRSRTHLTEDVINAAEKLVAIGCFCIGTNQVDLDAAAKRGIPVFNAPFSNTRSVAELVIGELLLLLRGVPEANAKAHRGVWNKLAAGSFEARGKKLGIIGYGHIGTQLGILAESLGMYVYFYDIENKLPLGNATQVQHLSDLLNMSDVVSLHVPENPSTKNMMGAKEISLMKPGSLLINASRGTVVDIPALCDALASKHLAGAAIDVFPTEPATNSDPFTSPLCEFDNVLLTPHIGGSTQEAQENIGLEVAGKLIKYSDNGSTLSAVNFPEVSLPLHGGRRLMHIHEARPGVLTALNKIFAEQGVNIAAQYLQTSAQMGYVVIDIEADEDVAEKALQAMKAIPGTIRARLLY,seq_28ffdeeb55f75e13,l-cysteine +fold1_MD_idx003294,test,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWSCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ,seq_7ab55925ed29e318,l-ascorbate +fold1_MD_idx003301,test,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLVLRLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ,seq_34543978f48f50d0,quercetin +fold1_MD_idx003307,test,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGARPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ,seq_b01dde0e4ad38c77,quercetin +fold1_MD_idx003310,test,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWGCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMKPGLCLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ,seq_93b3c4e39af69f27,arachidonate +fold1_MD_idx003317,test,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O,MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSWPQFMKPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ,seq_a152d888a3a3f510,arachidonate +fold1_WT_idx003331,test,OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)C1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H]1O,MFKKHTISLLILFLLASAVLAKPIEAHTVSPVNPNAQQTTKTVMNWLAHLPNRTENRVLSGAFGGYSHDTFSMAEADRIRSATGQSPAIYGCDYARGWLETANIEDSIDVSCNSDLMSYWKNGGIPQISLHLANPAFQSGHFKTPITNDQYKKILDSSTAEGKRLNAMLSKIADGLQELENQGVPVLFRPLHEMNGEWFWWGLTSYNQKDNERISLYKQLYKKIYHYMTDTRGLDHLIWVYSPDANRDFKTDFYPGASYVDIVGLDAYFQDAYSINGYDQLTALNKPFAFTEVGPQTANGSFDYSLFINAIKQRYPKTIYFLAWNDEWSPAVNKGASALYHDSWTLNKGEIWNGDSLTPIVE,seq_05c6cb1a303d34f3,l-tryptophan +fold1_WT_idx003336,test,O[C@@H]1[C@@H](O)[C@H](O)OC[C@H]1O,MFKFKKNFLVGLSAALMSISLFSATASAASTDYWQNWTDGGGIVNAVNGSGGNYSVNWSNTGNFVVGKGWTTGSPFRTINYNAGVWAPNGNGYLTLYGWTRSPLIEYYVVDSWGTYRPTGTYKGTVKSDGGTYDIYTTTRYNAPSIDGDRTTFTQYWSVRQSKRPTGSNATITFTNHVNAWKSHGMNLGSNWAYQVMATEGYQSSGSSNVTVW,seq_e876adc4c14cd041,l-tryptophan +fold1_MD_idx003342,test,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O,MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMRPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ,seq_cfe555ab0cdfd907,l-tryptophan +fold1_MD_idx003351,test,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O,MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIGRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLCLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ,seq_8e8818b22dfd6ddb,l-tryptophan +fold1_WT_idx003352,test,[Mn+2],MFLLPLPAAARVAVRHLSVKRLWAPGPAAADMTKGLVLGIYSKEKEEDEPQFTSAGENFNKLVSGKLREILNISGPPLKAGKTRTFYGLHEDFPSVVVVGLGKKTAGIDEQENWHEGKENIRAAVAAGCRQIQDLEIPSVEVDPCGDAQAAAEGAVLGLYEYDDLKQKRKVVVSAKLHGSEDQEAWQRGVLFASGQNLARRLMETPANEMTPTKFAEIVEENLKSASIKTDVFIRPKSWIEEQEMGSFLSVAKGSEEPPVFLEIHYKGSPNASEPPLVFVGKGITFDSGGISIKAAANMDLMRADMGGAATICSAIVSAAKLDLPINIVGLAPLCENMPSGKANKPGDVVRARNGKTIQVDNTDAEGRLILADALCYAHTFNPKVIINAATLTGAMDIALGSGATGVFTNSSWLWNKLFEASIETGDRVWRMPLFEHYTRQVIDCQLADVNNIGKYRSAGACTAAAFLKEFVTHPKWAHLDIAGVMTNKDEVPYLRKGMAGRPTRTLIEFLFRFSQDSA,seq_e17536b37815379b,l-tryptophan +fold1_MD_idx003359,test,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIGRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMKPGLCLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ,seq_6d2af97e4c4f2693,l-tryptophan +fold1_WT_idx003364,test,[Mn+2],MFLLPLPAAARVAVRQLSVRRFWGPGPDAANMTKGLVLGIYSKEKEDDAPQFTSAGENFDKLVSGKLREILNISGPPLKAGKTRTFYGLHEDFSSVVVVGLGKKGAGVDDQENWHEGKENIRAAVAAGCRQIQDLEIPSVEVDPCGDAQAAAEGAVLGLYEYDELKQKKKVVVSAKLHGSGDQEAWQRGVLFASGQNLARHLMETPANEMTPTRFAEVIEKNLKSASSKTDVHIRPKSWIEEQEMGSFLSVAKGSEEPPVFLEIHYKGSPDASDPPLVFVGKGITFDSGGISIKASANMDLMRADMGGAATICSTIVSAAKLDLPINLVGLAPLCENMPSGKANKPGDVVRAKNGKTIQVDNTDAEGRLILADALCYAHTFNPKVIINAATLTGAMDIALGSGATGVFTNSSWLWNKLFEASIETGDRVWRMPLFEHYTKQIVDCQLADVNNIGKYRSAGACTAAAFLKEFVTHPKWAHLDIAGVMTNKDEVPYLRKGMAGRPTRTLIEFLLRFSQDSA,seq_08e384bc2380b8e1,l-tryptophan +fold1_WT_idx003385,test,[Mn+2],MPWLLSAPKLVPAVANVRGLSGCMLCSQRRYSLQPVPERRIPNRYLGQPSPFTHPHLLRPGEVTPGLSQVEYALRRHKLMSLIQKEAQGQSGTDQTVVVLSNPTYYMSNDIPYTFHQDNNFLYLCGFQEPDSILVLQSLPGKQLPSHKAILFVPRRDPSRELWDGPRSGTDGAIALTGVDEAYTLEEFQHLLPKMKAETNMVWYDWMRPSHAQLHSDYMQPLTEAKAKSKNKVRGVQQLIQRLRLIKSPAEIERMQIAGKLTSQAFIETMFTSKAPVEEAFLYAKFEFECRARGADILAYPPVVAGGNRSNTLHYVKNNQLIKDGEMVLLDGGCESSCYVSDITRTWPVNGRFTAPQAELYEAVLEIQRDCLALCFPGTSLENIYSMMLTLIGQKLKDLGIMKNIKENNAFKAARKYCPHHVGHYLGMDVHDTPDMPRSLPLQPGMVITIEPGIYIPEDDKDAPEKFRGLGVRIEDDVVVTQDSPLILSADCPKEMNDIEQICSQAS,seq_8518f0b28a9356d2,l-tryptophan +fold1_WT_idx003390,test,NCCC(O)=N[C@@H](Cc1cnc[nH]1)C(=O)O,MDPKLGRMAASLLAVLLLLLERGMFSSPSPPPALLEKVFQYIDLHQDEFVQTLKEWVAIESDSVQPVPRFRQELFRMMAVAADTLQRLGARVASVDMGPQQLPDGQSLPIPPVILAELGSDPTKGTVCFYGHLDVQPADRGDGWLTDPYVLTEVDGKLYGRGATDNKGPVLAWINAVSAFRALEQDLPVNIKFIIEGMEEAGSVALEELVEKEKDRFFSGVDYIVISDNLWISQRKPAITYGTRGNSYFMVEVKCRDQDFHSGTFGGILHEPMADLVALLGSLVDSSGHILVPGIYDEVVPLTEEEINTYKAIHLDLEEYRNSSRVEKFLFDTKEEILMHLWRYPSLSIHGIEGAFDEPGTKTVIPGRVIGKFSIRLVPHMNVSAVEKQVTRHLEDVFSKRNSSNKMVVSMTLGLHPWIANIDDTQYLAAKRAIRTVFGTEPDMIRDGSTIPIAKMFQEIVHKSVVLIPLGAVDDGEHSQNEKINRWNYIEGTKLFAAFFLEMAQLH,seq_fa107c908bc6df5f,l-tryptophan +fold1_MD_idx003397,test,OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O,YLPAQQIDVQSSLLSDPSKVAGKTYDYIIAGGGLTGLTVAAKLTENPKIKVLVIEKGFYESNDGAIIEDPNAYGQIFGTTVDQNYLTVPLINNRTNNIKAGKGLGGSTLINGDSWTRPDKVQIDSWEKVFGMEGWNWDNMFEYMKKAEAARTPTAAQLAAGHSFNATCHGTNGTVQSGARDNGQPWSPIMKALMNTVSALGVPVQQDFLCGHPRGVSMIMNNLDENQVRVDAARAWLLPNYQRSNLEILTGQMVGKVLFKQTASGPQAVGVNFGTNKAVNFDVFAKHEVLLAAGSAISPLILEYSGIGLKSVLDQANVTQLLDLPVGINMQDQTTTTVSSRASSAGAGQGQAVFFANFTETFGDYAPQARDLLNTKLDQWAEETVARGGFHNVTALKVQYENYRNWLLDEDVAFAELFMDTEGEINFDLWDLIPFTRGSVHILSSDPYLWQFANDPKFFLNEFDLLGQAAASKLARDLTSQGAMKEYFAGETLPGYNLVQNATLSQWSDYVLQNFRPNWHAVSSCSMMSRELGGVVDATAKVYGTQGLRVIDGSIPPTQVSSHVMTIFYGMALKVADAILDDYAKSA,seq_34635d682f552057,d-tryptophan +fold1_WT_idx003402,test,CC(C)CC(N=C(O)C(Cc1ccccc1)N=C(O)CN=C(O)CN=C(O)C(N)Cc1ccc(O)cc1)C(O)=NC(CCCNC(=N)N)C(=O)O,MDFPCLWLGLLLPLVAALDFNYHRQEGMEAFLKTVAQNYSSVTHLHSIGKSVKGRNLWVLVVGRFPKEHRIGIPEFKYVANMHGDETVGRELLLHLIDYLVTSDGKDPEITNLINSTRIHIMPSMNPDGFEAVKKPDCYYSIGRENYNQYDLNRNFPDAFEYNNVSRQPETVAVMKWLKTETFVLSANLHGGALVASYPFDNGVQATGALYSRSLTPDDDVFQYLAHTYASRNPNMKKGDECKNKMNFPNGVTNGYSWYPLQGGMQDYNYIWAQCFEITLELSCCKYPREEKLPSFWNNNKASLIEYIKQVHLGVKGQVFDQNGNPLPNVIVEVQDRKHICPYRTNKYGEYYLLLLPGSYIINVTVPGHDPHITKVIIPEKSQNFSALKKDILLPFQGQLDSIPVSNPSCPMIPLYRNLPDHSAATKPSLFLFLVSLLHIFFK,seq_9dccc6607c4393e3,d-tryptophan +fold1_WT_idx003409,test,C[C@H](N=C(O)[C@H](C)N=C(O)CCC(=O)O)C(=O)N1CCC[C@H]1C(O)=N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1,MQPLLLLLAFLLPTGAEAGEIIGGRESRPHSRPYMAYLQIQSPAGQSRCGGFLVREDFVLTAAHCWGSNINVTLGAHNIQRRENTQQHITARRAIRHPQYNQRTIQNDIMLLQLSRRVRRNRNVNPVALPRAQEGLRPGTLCTVAGWGRVSMRRGTDTLREVQLRVQRDRQCLRIFGSYDPRRQICVGDRRERKAAFKGDSGGPLLCNNVAHGIVSYGKSSGVPPEVFTRVSSFLPWIRTTMRSFKLLDQMETPL,seq_437a9383d29cbcfe,d-tryptophan +fold1_MD_idx003412,test,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,MTAQQHLSRRRMLGMAAFGAAALAGGTTIAAPRAAAAAKSAADNGGYVPAVVIGTGYGAAVSALRLGEAGVQTLMLEMGQLWNQPGPDGNIFCGMLNPDKRSSWFKNRTEAPLGSFLWADVVNRNIDPYAGVLDRVNYDQMSVYVGRGVGGGSLVNGGMAVEPKRSYFEEILPRVDSSEMYDRYFPRANSMLRVNHIDTKWFEDTEWYKFARVSREQAGKAGLGTVFVPNVYDFGYMQREAAGEVPKSALATEVIYGNNHGKQSLDKTYLAAALGTGKVTIQTLHQVKTIRQTKDGGYALTVEQKDTDGKLLATKEISCRYLFLGAGSLGSTELLVRARDTGTLPNLNSEVGAGWGPNGNIMTARANHMWNPTGAHQSSIPALGIDAWDNSDSSVFAEIAPMPAGLETWVSLYLAITKNPQRGTFVYDAATDRAKLNWTRDQNAPAVNAAKALFDRINKANGTIYRYDLFGTQLKAFADDFCYHPLGGCVLGKATDDYGRVAGYKNLYVTDGSLIPGSVGVNPFVTITALAERNVERIIKQDVTAS,seq_e39456649da44ac0,d-tryptophan +fold1_MD_idx003413,test,CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,MTAQQHLSRRRMLGMAAFGAAALAGGTTIAAPRAAAAAKSAADNGGYVPAVVIGTGYGAAVSALRLGEAGVQTLMLEMGQLWNQPGPDGNIFCGMLNPDKRSSWFKNRTEAPLGSFLWLDVVNRNIDPYAGVLDRVNYDQMSVYVGRGVGGGSLVNGGMAVEPKRSYFEEILPRVDSSEMYDRYFPRANSMLRVNHIDTKWFEDTEWYKFARVSREQAGKAGLGTVFVPNVYDFGYMQREAAGEVPKSALATEVIYGNNHGKQSLDKTYLAAALGTGKVTIQTLHQVKTIRQTKDGGYALTVEQKDTDGKLLATKEISCRYLFLGAGSLGSTELLVRARDTGTLPNLNSEVGAGWGPNGNIMTARANHMWNPTGAHQSTIPALGIDAWDNSDSSVFAEIAPMPAGLETWVSLYLAITKNPQRGTFVYDAATDRAKLNWTRDQNAPAVNAAKALFDRINKANGTIYRYDLFGTQLKAFADDFCYHPLGGCVLGKATDDYGRVAGYKNLYVTDGSLIPGSVGVNPFVTITALAERNVERIIKQDVTAS,seq_c6ec941c7d3f153a,d-tryptophan +fold1_WT_idx003415,test,[Ca+2],MRSKKLWISLLFALTLIFTMAFSNMSAQAAGKSSTEKKYIVGFKQTMSAMSSAKKKDVISEKGGKVQKQFKYVNAAAATLDEKAVKELKKDPSVAYVEEDHIAHEYAQSVPYGISQIKAPALHSQGYTGSNVKVAVIDSGIDSSHPDLNVRGGASFVPSETNPYQDGSSHGTHVAGTIAALNNSIGVLGVAPSASLYAVKVLDSTGSGQYSWIINGIEWAISNNMDVINMSLGGPTGSTALKTVVDKAVSSGIVVAAAAGNEGSSGSTSTVGYPAKYPSTIAVGAVNSSNQRASFSSAGSELDVMAPGVSIQSTLPGGTYGAYNGTSMATPHVAGAAALILSKHPTWTNAQVRDRLESTATYLGNSFYYGKGLINVQAAAQ,seq_e36883f17a3485ed,l-tryptophan +fold1_MD_idx003417,test,CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,MTAQQHLSRRRMLGMAAFGAAALAGGTTIAAPRAAAAAKSAADNGGYVPAVVIGTGYGAAVSALRLGEAGVQTLMLEMGQLWNQPGPDGNIFCGMLNPDKRSSWFKNRTEAPLGSFLWLDVVNRNIDPYAGVLDRVNYDQMSVYVGRGVGGGSLVNGGMAVEPKRSYFEEILPRVDSSEMYDRYFPRANSMLRVNHIDTKWFEDTEWYKFARVSREQAGKAGLGTVFVPNVYDFGYMQREAAGEVPKSALATEVIYGNNHGKQSLDKTYLAAACGTGKVTIQTLHQVKTIRQTKDGGYALTVEQKDTDGKLLATKEISCRYLFLGAGSLGSTELLVRARDTGTLPNLNSEVGAGWGPNGNIMTARANHMWNPTGAHQSSIPALGIDAWDNSDSSVFAEIAPMPAGLETWVSLYLAITKNPQRGTFVYDAATDRAKLNWTRDQNAPAVNAAKALFDRINKANGTIYRYDLFGTQLKAFADDFCYHPLGGCVLGKATDDYGRVAGYKNLYVTDGSLIPGSVGVNPFVTITALAERNVERIIKQDVTAS,seq_5eddd8d769fc34e3,d-tryptophan +fold1_MD_idx003421,test,OCc1cccc(O)c1,ALLTDPSQLRGDRTYDYVIVGAGNAGNVIAERISAGPHPKSVLVLEAGVSDEGVLAAQVPFLGPTLTPGTFRRTPFDWNYTVAPQEGLDGRTFPFPRGKMLGGCSSVNYMVHHFGSSEDYNKLARDSGDNGWSWSSIKKYIFKHEKIVPPADNSDTDGKFLPQFHGTGGTVSVSLPGNSQSIDAKVIATTDELPEFPFNPDQGHGNGQVLGMGWTQNSIGEGARSSSSTTYLKEALKRPHVDVLINAHVTKLVTTRKKRGRPVFDKVQFASGPGAPVTTVTARREIILSAGAFGTPQILLLSGIGPKTDLDVLGIPTVIHNPSVGQNLSDHVLLPNIFNVRGQDTLDQIIRGDPNVVPGVLDQWTTSRSGPLANGVTNNLGFFRLPANSSIFNSVSDPATGPTASHWEMIVINFYWNPFGPPIPPAGTFMTLISALISPTSRGFVRLASADPFTAPIIDPKFLTTQFDIFALREAVRATKRFVTASVWNDYVISPWGGLAQTSDEGIDAYVRQQSTTVYHPVGTAAISPRGANYGVVDPDLKLKGAEGVRIADASVWPFLPNAHTQGPVYLLAERAADLILGRA,seq_0d34afd42fda4980,l-tryptophan +fold1_WT_idx003433,test,N=C(O)C[C@H](N)C(=O)O,MEFFKKTALAALVMGFSGAALALPNITILATGGTIAGGGDSATKSNYTVGKVGVENLVNAVPQLKDIANVKGEQVVNIGSQDMNDNVWLTLAKKINTDCDKTDGFVITHGTDTMEETAYFLDLTVKCDKPVVMVGAMRPSTSMSADGPFNLYNAVVTAADKASANRGVLVVMNDTVLDGRDVTKTNTTDVATFKSVNYGPLGYIHNGKIDYQRTPARKHTSDTPFDVSKLNELPKVGIVYNYANASDLPAKALVDAGYDGIVSAGVGNGNLYKSVFDTLATAAKTGTAVVRSSRVPTGATTQDAEVDDAKYGFVASGTLNPQKARVLLQLALTQTKDPQQIQQIFNQY,seq_6e6bc8a3de9301cc,l-tryptophan +fold1_MD_idx003457,test,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O,MDRRRFLVGLLGLGLARGQGLRVEEVVGGLEVPWALAFLPDGGMLIAERPGRIRLFREGRLSTYAELPVYHRGESGLLGLALHPRFPEAPYVYAYRTVAEGGLRNQVVRLRHLGERGVLDRVVLDGIPARPHGLHSGGRIAFGPDGMLYVTTGEVAERELAQDLASLGGKILRLTPEGEPAPGNPFLGRRGARPEVYSLGHRNPQGLAWHPKTGELFSSEHGPSGEQGYGHDEVNLIVPGGNYGWPRVVGRGNDPRYRDPLYFWPQGFPPGNLAFFRGDLYVAGLRGQALLRLVLEGERGRWRVLRVETALSGFGRLREVQVGPDGALYVTTSNRDGRGQVRPGDDRVLRLL,seq_eda619dc9a293cba,3-hydroxyanthranilate +fold1_WT_idx003459,test,CC(O)=NC(CO)C(=O)O,MKNKLPPFIEIYRALIATPSISATEEALDQSNADLITLLADWFKDLGFNVEVQPVPGTRNKFNMLASIGQGAGGLLLAGHTDTVPFDDGRWTRDPFTLTEHDGKLYGLGTADMKGFFAFILDALRDVDVTKLKKPLYILATADEETSMAGARYFAETTALRPDCAIIGEPTSLQPVRAHKGHISNAIRIQGQSGHSSDPARGVNAIELMHDAIGHILQLRDNLKERYHYEAFTVPYPTLNLGHIHGGDASNRICACCELHMDIRPLPGMTLNELNGLLNDALAPVSERWPGRLTVDELHPPIPGYECPPNHQLVEVVEKLLGAKTEVVNYCTEAPFIQTLCPTLVLGPGSINQAHQPDEYLETRFIKPTRELITQVIHHFCWH,seq_a88d636e263c605e,beta-carotene +fold1_MD_idx003461,test,OC1OC[C@@H](O)[C@@H](O)[C@H]1O,MDRRRFLVGLLGLGLARGQGLRVEEVVGGLEVPWALAFLPDGGMLIAERPGRIRLFREGRLSTYAELPVYHRGESGLLGLALHPRFPEAPYVYAYRTVAEGGLRNQVVRLRHLGERGVLDRVVLDGIPARPHGLHSGGRIAFGPDGMLYVTTGEVAERELAQDLASLGGKILRLTPEGEPAPGNPFLGRRGARPEVYSLGHRNPQGLAWHPKTGELFSSEHGPSGEQGYGHDEVNLIVPGGNYGWPRVVGRGNDPRYRDPLYFWPQGFPPGNLAFFRGDLYVAGLRGQALLRLVLEGERGRWRVLRVETALSGFGRLREVQVGPDGALYVTTSNRDGRGQVRPGDDRVLRLL,seq_eda619dc9a293cba,beta-carotene +fold1_WT_idx003478,test,N=C(O)NCCC(=O)O,MAGAEWKSLEECLEKHLPLPDLQEVKRVLYGKELRKLDLPREAFEAASREDFELQGYAFEAAEEQLRRPRIVHVGLVQNRIPLPANAPVAEQVSALHRRIKAIVEVAAMCGVNIICFQEAWTMPFAFCTREKLPWTEFAESAEDGPTTRFCQKLAKNHDMVVVSPILERDSEHGDVLWNTAVVISNSGAVLGKTRKNHIPRVGDFNESTYYMEGNLGHPVFQTQFGRIAVNICYGRHHPLNWLMYSINGAEIIFNPSATIGALSESLWPIEARNAAIANHCFTCAINRVGTEHFPNEFTSGDGKKAHQDFGYFYGSSYVAAPDSSRTPGLSRSRDGLLVAKLDLNLCQQVNDVWNFKMTGRYEMYARELAEAVKSNYSPTIVKE,seq_15de68efa180d547,d-chiro-inositol +fold1_WT_idx003486,test,Oc1nc(O)nc(O)n1,MPSLRAHVFRVPADGPDDVAGVEALFASGLQANNIVAVLGKTEGNGCVNDFTRGYATRSFETLFSRYGVDGVSIIMSGGTEGALSPHWTVFARETVETPGERALAIGVSRTPALSPEHLGRREQILLVAEGVKSAMRDAGIDDPADAHFVQIKCPLLTSRRIAEAEAAGRTVATHDTLKSMGLSRGASALGVAVALGEIDATSINDADICTRFDLFSRCASTSSGVELTDHEIIVLGMSAKWSGPLSIDHAVMRDAIDAHSVRKARERLPENSRLAAVLAKAEPDPSGEIDGRRHTMLDDSDIAGTRHARAFVGGVLAGIFGITDLYVSGGAEHQGPPGGGPVAIIVEKEQ,seq_20f7ff5fc57f5ee1,nadh +fold1_MD_idx003486,test,O=C([O-])C(O)Cc1ccccc1,MSQNLFNVEDYRKLRQKRLPKMVYDYLEGGAEDEYGVKHNRDVFQQWRFKPKRLVDVSRRSLQAEVLGKRQSMPLLIGPTALNGALWPKGDLALARAATKAGIPFVLSTASNMSIEDLARQCDGDLWFQLYVIHREIAQGMVLKALHTGYTTLVLTTDVAVNGYRERDLHNRFKIPMSYSAKVVLDGCLHPRWSLDFVRHGMPQLANFVSSQTSSLEMQAALMSRQMDASFNWEALRWLRDLWPHKLLVKGLLSAEDADRCIAEGADGVILSNHGGRQLDCAISPMEVLAQSVAKTGKPVLIDSGFRRGSDIVKALALGAEAVLLGRATLYGLAARGETGVDEVLTLLKADIDRTLAQIGCPDITSLSPDYLQNEGVTNTAPVDHLIGKGTHA,seq_2f2e29fe057fb1cd,nadh +fold1_WT_idx003488,test,Oc1nc(O)nc(O)n1,MQKVEVFRIPTASPDDISGLATLIDSGKINPAEIVAILGKTEGNGCVNDFTRGFATQSLAMYLAEKLGISREEVVKKVAFIMSGGTEGVMTPHITVFVRKDVQEPAKPGKRLAVGVAFTRDFLPEELGRMEQVNEVARAVKEAMKDAQIDDPRDVHFVQIKCPLLTAERIEDAKRRGKDVVVNDTYKSMAYSRGASALGVALALGEISADKISNEAICHDWNLYSSVASTSAGVELLNDEIIVVGNSTNSASDLVIGHSVMKDAIDADAVRAALKDAGLKFDCCPPAEELAKIVNVLAKAEAASSGTVRGRRNTMLDDSDINHTRSARAVVNAVIASVVGDPMVYVSGGAEHQGPDGGGPIAVIARV,seq_94c67065d3f3b13f,nadh +fold1_MD_idx003493,test,COc1cccc(OC)c1O,MNLEKFVDELPIPEVAEPVKKNPRQTYYEIAKEEVFLKVHRDLPPTKLWTYNGSLPGPTIKANRNEKVKVKWMNKLPLKHFLPVDHTIHPGHHDEPEVKTVVHLHGGVTPASSDGYPEAWFSRDFEATGPFFERETYVYPNHQQACTLWYHDHAMALTRLNVYAGLAGFYLISDAFEKSLELPKDDYDIPLMIMDRTFQEDGSLFYPSRPNDTPEDSDIPDPSIVPFFCGETILVNGKVWPYLEVEPRKYRFRILNASNTRTYELHLDNDATIMQIGSDGGFLPRPVRHQSFSIAPAERFDVIIDFSAYENKTITLKNTAGCGQDVNPETDANIMQFKVTRPLKGRVPKTLRPIFKPLPPLRPSRADRERTLTLTGTQDKYGRPIQLLDNHFWNDPVTENPRLGSLEVWSIVNPTRITHPIHLHLVQFRVLDRRPFDTEVYQSTGEIVYTGPNEAPPLHEQGYKDTIQAHAGEVIRIVARFVPYTGRYVWHCHILEHEDYDMMRPMDIIQ,seq_8cd208dc32fa4842,fad +fold1_WT_idx003498,test,CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O,MRSTLLAFALAVALPAAHTSAAEVPLPQLRAYTVDASWLQPMAPLQIADHTWQIGTEDLTALLVQTPDGAVLLDGGMPQMASHLLDNMKARGVTPRDLRLILLSHAHADHAGPVAELKRRTGAKVAANAESAVLLARGGSDDLHFGDGITYPPANADRIVMDGEVITVGGIVFTAHFMAGHTPGSTAWTWTDTRNGKPVRIAYADSLSAPGYQLQGNPRYPHLIEDYRRSFATVRALPCDVLLTPHPGASNWDYAAGARAGAKALTCKAYADAAEQKFDGQLAKETAGAR,seq_aab9219271dd0237,fad +fold1_WT_idx003513,test,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)Cc3cccs3)[C@H]2SC1,MKKLIFLIVIALVLSACNSNSSHAKELNDLEKKYNAHIGVYALDTKSGKEVKFNSDKRFAYASTSKAINSAILLEQVPYNKLNKKVHINKDDIVAYSPILEKYVGKDITLKALIEASMTYSDNTANNKIIKEIGGIKKVKQRLKELGDKVTNPVRYEIELNYYSPKSKKDTSTPAAFGKTLNKLIANGKLSKENKKFLLDLMLNNKSGDTLIKDGVPKDYKVADKSGQAITYASRNDVAFVYPKGQSEPIVLVIFTNKDNKSDKPNDKLISETAKSVMKEF,seq_124690c4cced163f,nadph +fold1_MD_idx003519,test,OO,MPEQHPPITETTTGAASNGCPVVGHMKYPVEGGGNQDWWPNRLNLKVLHQNPAVADPMGAAFDYAAEVATIDVDALTRDIEEVMTTSQPWWPADYGHYGPLFIRMAWHAAGTYRIHDGRGGAGGGMQRFAPLNSWPDNASLDKARRLLWPVKKKYGKKLSWADLIVFAGNCALESMGFKTFGFGFGRVDQWEPDEVYWGKEATWLGDERYSGKRDLENPLAAVQMGLIYVNPEGPNGNPDPMAAAVDIRETFRRMAMNDVETAALIVGGHTFGKTHGAGPADLVGPEPEAAPLEQMGLGWKSSYGTGTGKDAITSGIEVVWTNTPTKWDNSFLEILYGYEWELTKSPAGAWQYTAKDGAGAGTIPDPFGGPGRSPTMLATDLSLRVDPIYERITRRWLEHPEELADEFAKAWYKLIHRDMGPVARYLGPLVPKQTLLWQDPVPAVSHDLVGEAEIASLKSQIRASGLTVSQLVSTAWAAASSFRGSDKRGGANGGRIRLQPQVGWEVNDPDGDLRKVIRTLEEIQESFNSAAPGNIKVSFADLVVLGGCAAIEKAAKAAGHNITVPFTPGRTDASQEQTDVESFAVLEPKADGFRNYLGKGNPLPAEYMLLDKANLLTLSAPEMTVLVGGLRVFGANYKRLPLGVFTEASESLTNDFFVNLLDMGITWEPSPADDGTYQGKDGSGKVKWTGSRVDLVFGSNSELRALVEVYGADDAQPKFVQDFVAAWDKVMNLDRFDVR,seq_418ce181e6caed06,sulindac +fold1_MD_idx003528,test,OO,MHASLSSWLLAASLLTQPISVSGQGCPFAKRDGTVDSSLPQKRADAPETTTFGRAAVKSNQAGGGTRSHDWWPAQLRLDVLRQFQPSQNPLGGDFDYAEAFQSLDYEAVKKDIAALMTESQDWWPADFGNYGGLFVRMAWHSAGTYRAMDGRGGGGMGQQRFAPLNSWPDNQNLDKARRLIWPIKQKYGNKISWADLMLLTGNVALENMGFKTLGFGGGRADTWQSDEAVYWGAETTFVPQGNDVRYNNSVDINARADKLEKPLAATHMGLIYVNPEGPNGTPDPAASAKDIREAFGRMGMNDTETVALIAGGHAFGKTHGAVKGSNIGPAPEAADLGMQGLGWHNSVGDGNGPNQMTSGLEVIWTKTPTKWSNGYLESLINNNWTLVESPAGAHQWEAVNGTVDYPDPFDKTKFRKATMLTSDLALINDPEYLKISQRWLEHPEELADAFAKAWFKLLHRDLGPTTRYLGPEVPKESFIWQDPLPAREGDLIDDADVDKLKAAILSTDGLDVSKLASTAMACATTYRNSDKRGGCNGARIALEPQRNWVSNNPTQLSAVLDALKKVQSDFNGSNGNKKVSLADLIVLGGTAAVEKAAKDAGVDIKVPFSAGRVDATQEQTDVTQFSYLEPQADGFRNYGRGTARARTEEIMVDKASQLTLTPPELTVLVGGMRALGANYDGSDVGVFTANKGKLTPDFFVNLVDMNIAWTASGADGESWVGTDRKSRSEKYKGSRADLVFGSHAELRAIAEVYAENGNQEKFVKDFVAAWTKVMNLDRFDLKVKK,seq_242c271b809ad0a8,4-aminoacetophenone +fold1_MD_idx003530,test,OO,MTKLTAIAITLTAIFASSYAVAAEPIEVITPAKITEPEKVELGKMLFFEPRLSKSGFISCNSCHNLSTGGVDALPTSIGHHWQEGPINSPTVLNADFMLAQWWDGRASNLKEQAAGPIANPKEMGFTHELATETIASMPAYRARFAKVYGDEKVDIDRLTDAIAAFEKTLVTPNSPFDQYLLGKQDAISGDAKAGYQLFKDKGCVSCHNGPAVGGTMFMKMGLIKPFHTNNPAEGRKGVTGKDADKFVFKVPTLRNIELTYPYFHDGSVWTLEEAVNTMADIQLGQKLTEKETKEMVAFLNSLTGEQPQISLPILPPSNKETPRPVPFATGAK,seq_e3f0b29d40d87af6,2-hydroxyacetophenone +fold1_MD_idx003533,test,OO,MSAARLAAAAAAAQSVYAFSARPLAGGEPVSLGSLRGKVLLIENVASLUGTTVRDYTQMNELQRRLGPRGLVVLGFPSNQFGHQENAKNEEILNSLKYVRPGGGFEPNFMLFEKSEVNGAGAHPLFAFLREALPAPSDDATALMTDPKLITWSPVSRNDVAWNFEKFLVGPDGVPLRRYSRRFQTIDIEPDIEALLSQGPSSA,seq_121b03402075a1e7,acetophenone +fold1_WT_idx003538,test,CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@H]12)c1ccco1,MKNTLLKLGVCVSLLGITPFVSTISSVQAERTVEHKVIKNETGTISISQLNKNVWVHTELGYFSGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFKKRVTDVIITHAHADRIGGMKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQSVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYQILAGGCLVKSASSKDLGNVADAYVNEWSTSIENVLKRYGNINLVVPGHGEVGDRGLLLHTLDLLK,seq_5955141f71b91f67,nadph +fold1_WT_idx003541,test,O=C([O-])C1=C(C[n+]2ccccc2)CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12,MTKMNRCAALIAALILPTAHAAQQQDIDAVIQPLMKKYGVPGMAIAVSVDGKQQIYPYGVASKQTGKPITEQTLFEVGSLSKTFTATLAVYAQQQSKLSFKDPASHYLPDVRGSAFDGVSLLNLATHTSGLPLFVPDDVTNNAQLMAYYRAWQPKHPAGSYRVYSNLGIGMLGMIAAKSLDQPFIQAMEQGMLPALGMSHTYVQVPAAQMANYAQGYSKDDKPVRVNPGPLDAESYGIKSNARDLIRYLDANLQQVKVASVARRWPRRTSVITSAGAFTQDLMWENYPYPVKLSRLIEGNNAGMIMNGTPATAITPPQPELRAGWYNKTGSTGGFSTYAVFIPAKNIAVEMLANKWFPNDDRVEAAYHIIQALEKR,seq_ef5d520021b08b7b,nadph +fold1_MD_idx003548,test,O=C([O-])CCS,MSSILRLDRLRQFIGELATLLDSRPDESTLLAQAHPLLAELVHQDDWLPEDCARPDPQRYQQYLLHVDSRQRFSVVSFVWGPGQITPVHDHRVWCLIGMLRGAEYSQPYAFDAGGRPHPSGARRRLEPGEVEALSPRIGDVHQVSNAFSDRTSISIHVYGANIGAVRRAVFSAEGEEKPFISGYSNSRLPNIWDLSKENPA,seq_d5378a8e8871204b,4-methylacetophenone +fold1_WT_idx003550,test,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)CCC[C@@H](N)C(=O)O)[C@H]2SC1,MQRRHFLQKTLLALPIIFSGNLLTGCKTNLSDDYLPDDKITNNPNLLQNKLKEILPIWENKFNAKIGMTIIADNGELSSHRGNEYFPVNSTIKAFIASHILLLVDKEKLDLNEKIIIKESDLIEYSPVCKKYFDENKPISISELCEATITLSDNGSANILLDKIGGLTAFNQFLKEIGADMVLANNEPLLNRSHYGETSDTAKPIPYTKSLKALIVGNILSNQSKEQLITWLINDKVADNLLRKYLPKNWRIGDKTGTGSESKNIIAVIWNENNKPYFISLFITQPHDGKSLDFKNQKDEIMAQIGKEIYPFL,seq_ebc9878a62064add,4-hydroxy-3-methylacetophenone +fold1_WT_idx003558,test,CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@H]12)c1ccco1,MMQRRHFLQKTLLALPIIFSGNLLTGCKTNLSDDYLPDDKITNNPNLLQNKLKEILPIWENKFNAKIGMTIIADNGELSSHRGNEYFPVNSTIKAFIASHILLLVDKEKLDLNEKIIIKESDLIEYSPVCKKYFDENKPISISELCEATITLSDNGSANILLDKIGGLTAFNQFLKEIGADMVLANNEPLLNRSHYGETSDTAKPIPYTKSLKALIVGNILSNQSKEQLITWLINDKVADNLLRKYLPKNWRIGDKTGTGSESKNIIAVIWNENNKPYFISLFITQPHDGKSLGFKNQKDEIMAQIGKEIYPFL,seq_c1e2c9fb6c781130,nadph +fold1_MD_idx003574,test,O=P(O)(O)CCO,MRIDPFKLAHWMNARKYTAAQTADLAGLPLDDLRRLLGDEANEPDPAAATALAEALSVEPSQLAADAHRNLTVVHKSAEEMHASRRPIQKDGIHFYNYYTLAAPEGRVAPVVLDILCPSDRLPALNNGHLEPAITVNLGPGDINGRWGEEITPQTWRVLHANHGGDRWITGDSYVEPSYCPHSYSLAGDAPARIVSYTAQSNISPLMTEANNWSTGAFEEALKALSGKVSAGSVLDLFLARRAHTRTSAAEAAGVPPADLEAALRSPASETGLTVLRTLGRALGFDYRVLLPADDQHDGVGKTWTTIEDSRRSRRTFGTYEAASMASAAHLPDLVGSFLRVDADGRGADLIDHAENHYVVTEGRLTLEWDGPDGPASVELEPDGSAWTGPFVRHRWHGTGTVLKFGSGAHLGYQDWLELTNTFEPAATLRRGRRDLAGWGYDN,seq_0221192e319610b5,4-chloroindole +fold1_WT_idx003574,test,CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O,QPANAKANIQQQLSELEKNSGGRLGVALIDTADNSQILYRGDERFPMCSTSKVMAVSALLKQSETDKNLLAKRMEIKQSDLVNYNPIAEKHLDTGMTLAEFSAATIQYSDNTAMNKILEHLGGPAKVTEFARTIGDKTFRLDRTEPTLNTAIPGDKRDTTSPQAMAISLQNLTLGKALAEPQRAQLVEWMKGNTTGGASIRAGLPTTWVVGDKTGSGDYGTTNDIAVIWPANHAPLVLVTYFTQPQQNAEARKDVLAAAAKIVTAGL,seq_e58f23d74b3cfde3,4-chloroindole +fold1_MD_idx003575,test,O=C(O)c1ccc(O)c(O)c1,MARVTTGITSSHIPALGWAIQTGTSDNDYWGPVFKGYQPIRDWIKQPGNMPDVVILVYNDHASAFDMNIIPTFAIGCAETFKPADEGWGPRPVPDVKGHPDLAWHIAQSLILDEFDMTIMNQMDVDHGCTVPLSMIFGEPEEWPCKVIPFPVNVVTYPPPSGKRCFALGDSIRAAVESFPEDLNVHVWGTGGMSHQLQGPRAGLINKEFDLNFIDKLISDPEELSKMPHIQYLRESGSEGIELVMWLIMRGALPEKVRDLYTFYHIPASNTALGAMILQPEETAGTPLEPRKVMSGHSLAQA,seq_cb371391979d8f33,"benzo[a]pyrene-7,8-diol" +fold1_WT_idx003577,test,CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O,MSIQHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVEYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDRWEPELNEAIPNDERDTTMPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW,seq_7c356bb40ddc6627,"benzo[a]pyrene-7,8-diol" +fold1_MD_idx003579,test,O=C(O)CCC(=O)C(=O)O,MTNLQTFELPTEVTGCAADISLGRALIQAWQKDGIFQIKTDSEQDRKTQEAMAASKQFCKEPLTFKSSCVSDLTYSGYVASGEEVTAGKPDFPEIFTVCKDLSVGDQRVKAGWPCHGPVPWPNNTYQKSMKTFMEELGLAGERLLKLTALGFELPINTFTDLTRDGWHHMRVLRFPPQTSTLSRGIGAHTDYGLLVIAAQDDVGGLYIRPPVEGEKRNRNWLPGESSAGMFEHDEPWTFVTPTPGVWTVFPGDILQFMTGGQLLSTPHKVKLNTRERFACAYFHEPNFEASAYPLFEPSANERIQYGEHFTNMFMRCYPDRITTQRINKENRLAHLEDLKKYSDTRATGS,seq_697174aa79f9e7f8,"benzo[a]pyrene-7,8-diol" +fold1_WT_idx003584,test,CC(C)(O/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12)c1csc(=N)[nH]1)C(=O)[O-],MMRKSVRRAMLMTTACVSLLLASVPLCAQANDVQQKLAALEKSSGGRLGVALINTADNTQTLYRADERFAMCSTSKVMAVAAVLKQSETQKGLLSQRVEIKPSDLINYNPIAEKHVNGTMTFGELSAAALQYSDNTAMNKLIAHLGGPDKVTAFARTIGDDTFRLDRTEPTLNTAIPGDPRDTTTPLAMAQALRNLTLGNALGDTQRAQLVMWLKGNTTGAASIQAGLPTSWVVGDKTGSGGYGTTNDIAVIWPEGRAPLVLVTYFTQSEPKAESRRDVLAAAARIVTDGY,seq_774d38f4b87ea0a9,"benzo[a]pyrene-7,8-diol" +fold1_WT_idx003590,test,C[C@H]1[C@H](N=C(O)/C(=N\OC(C)(C)C(=O)O)c2csc(=N)[nH]2)C(=O)N1S(=O)(=O)O,MMRKSVRRAMLMTTACVSLLLASVPLCAQANDVQQKLAALEKSSGGRLGVALINTADNTQTLYRADERFAMCSTSKVMAAAAVLKQSETQKGLLSQRVEIKPSDLINYNPIAEKHVNGTMTFGELSAAALQYSDNTAMNKLIAHLGGPDKVTAFARTIGDDTFRLDRTEPTLNTAIPGDPRDTTTPLAMAQALRNLTLGNALGDTQRAQLVMWLKGNTTGAASIRAGLPTSWVVGDKTGSGDYGTTNDIAVIWPEGRAPLVLVTYFTQSEPKAESRRDVLAAAARIVTDGY,seq_425d07534e082a52,"benzo[a]pyrene-7,8-diol" +fold1_MD_idx003599,test,O=C(O)[C@H]1CSC(c2nc3ccc(O)cc3s2)=N1,MEDAKNIKKGPAPFYPLEDGTAGEQLHKAMKRYALVPGTIAFTDAHIEVNITYAEYFEMSVRLAEAMKRYGLNTNHRIVVCSENSLQFFMPVLGALFIGVAVAPANDIYNERELLNSMNISQPTVVFVSKKGLQKILNVQKKLPIIQKIIIMDSKTDYQGFQSMYTFVTSHLPPGFNEYDFVPESFDRDKTIALIMNSSGSTGLPKGVALPHRTACVRFSHARDPIFGNQIIPDTAILSVVPFHHGFGMFTTLGYLICGFRVVLMYRFEEELFLRSLQDYKIQSALLVPTLFSFFAKSTLIDKYDLSNLHEIASGGAPLSKEVGEAVAKRFHLPGIRQGYGLAETTSAILITPEGDDKPGAVGKVVPFFEAKVVDLDTGKTLGVNQRGELCVRGPMIMSGYVNNPEATNALIDKDGWLHSGDIAYWDEDEHFFIVDRLKSLIKYKGYQVAPAELESILLQHPNIFDAGVAGLPDDDAGELPAAVVVLEHGKTMTEKEIVDYVASQVTTAKKLRGGVVFVDEVPKGLTGKLDARKIREILIKAKKGGKSKL,seq_47376d3b39b0b590,"benzo[a]pyrene-7,8-diol" +fold1_WT_idx003603,test,O=C(O)C1=C(/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12,MSKLSVFFIFLFCSIATAAESLPDLKIEKLDEGVYVHTSFEEVNGWGVVPKHGLVVLVNAEAYLIDTPFTAKDTEKLVTWFVERGYKIKGSISSHFHSDSTGGIEWLNSRSIPTYASELTNELLKKDGKVQATNSFSGVNYWLVKNKIEVFYPGPGHTPDNVVVWLPERKILFGGCFIKPYGLGNLGDANIEAWPKSAKLLKSKYGKAKLVVPSHSEVGDASLLKLTLEQAVKGLNESKKPSKPSN,seq_5b435ab9413a94e7,"benzo[a]pyrene-7,8-diol" +fold1_WT_idx003604,test,CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O,MSKLSVFFIFLFCSIATAAESLPDLKIEKLDEGVYVHTSFEEVNGWGVVPKHGLVVLVNAEAYLIDTPFTAKDTEKLVTWFVERGYKIKGSISSHFHSDSTGGIEWLNSRSIPTYASELTNELLKKDGKVQATNSFSGVNYWLVKNKIEVFYPGPGHTPDNVVVWLPERKILFGGCFIKPYGLGNLGDANIEAWPKSAKLLKSKYGKAKLVVPSHSEVGDASLLKLTLEQAVKGLNESKKPSKPSN,seq_5b435ab9413a94e7,"benzo[a]pyrene-7,8-diol" +fold1_WT_idx003610,test,CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(=N)[nH]1,MSLNVKQSRIAILFSSCLISISFFSQANTKGIDEIKNLETDFNGRIGVYALDTGSGKSFSYRANERFPLCSSFKGFLAAAVLKGSQDNRLNLNQIVNYNTRSLEFHSPITTKYKDNGMSLGDMAAAALQYSDNGATNIILERYIGGPEGMTKFMRSIGDEDFRLDRWELDLNTAIPGDERDTSTPAAVAKSLKTLALGNILSEHEKETYQTWLKGNTTGAARIRASVPSDWVVGDKTGSCGAYGTANDYAVVWPKNRAPLIISVYTTKNEKEAKHEDKVIAEASRIAIDNLK,seq_bf2e5077d95c79df,"benzo[a]pyrene-7,8-diol" +fold1_MD_idx003625,test,O=C(O)CCC(=O)C(=O)O,MPAITVKPLTPPAGSAIDFGAVITDVDLEHLTDGDFSTIRSALYTHLVVVLKNQHQLTPKAQYELTRRFDPSATQYGHGKTLDAKRSILHPDLKTIPHQPAVQVIGHGFIDSYEGLENITLKHPHHRTFHRDPIPQEDDYDSTRFYRWHIDAALYGLNPPIVTTLLAVKVPGGRRQTVRYDDGSGETMDVPLGTTAFASGERMFELLSEEDKEFALSSRVEYAPHPYIWMSPARSLPTGLGLHSDDLELPLSELPPIDESAIQILPMVWKNPATGKPALQIHPSAVRKIHCGDGTVIDDLKKVREIAYKLQRPAISPQYVYAHDWEEGDLVLFHNRGVLHSVVGAFGEGEVRLFRQCNLAAGEGVVPYRE,seq_d8efb51745f9f7a8,nadph +fold1_MD_idx003628,test,O=C(O)CCC(=O)C(=O)O,MPAITVKPLTPPAGSAIDFGAVITDVDLEHLTDGDFSTIRSALYTHLVVVLKNQHQLTPKAQYELTRRFDPSATQYGHGKTLDAKRSILHPDLKTIPHQPQVQVIGHGFIDSYEGLENITLKHPHHRTFHRDPIPQEADYDSTRFYRWHIDAALYGLNPPIVTTLLAVKVPGGRRQTVRYDDGSGETMDVPLGTTAFASGERMFELLSEEDKEFALSSRVEYAPHPYIWMSPARSLPTGLGLHSDDLELPLSELPPIDESAIQILPMVWKNPATGKPALQIHPSAVRKIHCGDGTVIDDLKKVREIAYKLQRPAISPQYVYAHDWEEGDLVLFHNRGVLHSVVGAFGEGEVRLFRQCNLAAGEGVVPYRE,seq_064dea579775d4ea,nadph +fold1_MD_idx003638,test,Oc1nc(O)c2nc[nH]c2n1,MPAITVKPLTPPAGSAIDFGAVITDVDLEHLTDGDFSTIRSALYTHLVVVLKNQHQLTPKAQYELTRRFDPSATQYGHGKTLDAKRSILHPDLKTIPHQPQVQVIGHGFIDSYEGLENITLKHPHHRTFHRDPIPQEDDYDSTRFYRWHIDAALYGLNPPIVTTLLAVKVPGGRRQTVRYDDGSGETMDVPLGTTAFASGERMFELLSEEDKEFALSSRVEYAPHPYIWMSPARSLPTGLGLHSDDLELPLSELPPIDESAIQILPMVWKNPATGKPALQIHPSAVRKIHCGDGTVIDDLKKVREIAYKLQRPAISPQYVYAHDWEEGDLVLFHNRGVLHSVVGAFGEGEVRLFRQANLAAGEGVVPYRE,seq_75287cd57da5976e,nadph +fold1_WT_idx003638,test,O=C([O-])C1=C(C[n+]2ccccc2)CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12,MRDTRFPCLCGIAASTLLFATTPAIAGEAPADRLKALVDAAVQPVMKANDIPGLAVAISLKGEPHYFSYGLASKEDGRRVTPETLFEIGSVSKTFTATLAGYALTQDKMRLDDRASQHWPALQGSRFDGISLLDLATYTAGGLPLQFPDSVQKDQAQIRDYYRQWQPTYAPGSQRLYSNPSIGLFGYLAARSLGQPFERLMEQQVFPALGLEQTHLDVPEAALAQYAQGYGKDDRPLRVGPGPLDAEGYGVKTSAADLLRFVDANLHPERLDRPWAQALDATHRGYYKVGDMTQGLGWEAYDWPISLKRLQAGNSTPMALQPHRIARLPAPQALEGQRLLNKTGSTNGFGAYVAFVPGRDLGLVILANRNYPNAERVKIAYAILSGLEQQGKVPLKR,seq_1c8aaf9c773ae82e,nadph +fold1_MD_idx003654,test,NCCC[C@H](N)C(=O)O,MESVERKSESSYLGMRNMQPEQRLSLDPPRLRSTPQDELHDLLCVGFGPASLAIAIALHDALDPRLNKSASNIHAQPKICFLERQKQFAWHSGMLVPGSKMQISFIKDLATLRDPRSSFTFLNYLHQKGRLIHFTNLSTFLPARLEFEDYMRWCAQQFSDVVAYGEEVVEVIPGKSDPSSSVVDFFTVRSRNVETGEISARRTRKVVIAIGGTAKMPSGLPQDPRIIHSSKYCTTLPALLKDKSKPYNIAVLGSGQSAAEIFHDLQKRYPNSRTTLIMRDSAMRPSDDSPFVNEIFNPERVDKFYSQSAAERQRSLLADKATNYSVVRLELIEEIYNDMYLQRVKNPDETQWQHRILPERKITRVEHHGPQSRMRIHLKSSKPESEGAANDVKETLEVDALMVATGYNRNAHERLLSKVQHLRPTGQDQWKPHRDYRVEMDPSKVSSEAGIWLQGCNERTHGLSDSLLAVLAVRGGEMVQSIFGEQLERAAVQGHQLRAML,seq_12ac5168022dcd71,nadph +fold1_WT_idx003658,test,CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(=N)[nH]1,MSIQHFRVALIPFLAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMLSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVEYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDSREPELNEAIPNDERDTTMPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERDRQIAEIGASLIKHW,seq_ab4f255e4292d761,deltamethrin +fold1_MD_idx003660,test,O=[N+]([O-])c1ccc(O)cc1,MTRPLETPPDIEVPVLIVGGSLVGLSTALFLSHYGIQAMAVERHERTAIHPRAGHFHLRTLELLRSVGLEEVVARTSAEAFFPNGGINAVQSLAGGETASFISNLNAGVEEFSPTRRLFIAQQALEPILRSRAEELGADLRYSTEVVSVVDDGEGVTTVIRDKASGQERTVRSRYLVASDGWRSQRRAQLGIETRGQGLLSRSATIYFRADCRELLAGTHLGVIYVLNERLRGFFRFEKSLQSGFLGVATLGDPTRPGALDVSAGFTTDTAVELVRAAIGVPDIDVEIQDVAHWEATAALADRYRGGRIFLAGDAAHVVPPYGGFGGNTGVQDAHNLASKLALVLDGTAGEALLDTYEAERRPVGALTVDQAFSRYIRRIAPEFLDEQTPELVDDFSMELGYRYHSPAVLTEDDDKAVDQAVVGHPREALGRPGSRAPHVALRVDDHDRSVLDLLGRDFVVLAGPAGQVWAEAAERASKELGLPLSAYVVGSDTPVADVEGRFADAYGLSDAGVALVRPDGFIAWRSRDLAEDPEAALTDALRAVLCR,seq_7ef8fe6d5300bc58,deltamethrin +fold1_MD_idx003676,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MSNSAETDVLIVGAGPAGAMSATLLASLGIRSLMINRWRSTSPGPRSHIINQRTMEILRDIGLEESAKSLAVPKEYMGEHVYATSLAGEEFGRIPAWASHPQAHAEHELASPSRYCDLPQLYFEPMVVSEAALRGADVRFLTEYLGHVEDQDGVTARLLDHVSGAEYEVRAKYIIGADGAHSLVAQNAGLPFEGQMGIGDSGSINIEFSADLSSLCEHRKGDMYAMFRAGSGINGVGVAALRMIRPWNKWICVWGYEKSKGTPEITKEEAKKIIHEIIGTDEIPVEVGPISTWTINQQYAVRNTSGRVFCMGDAVHRHTPMGGLGLNTSVQDAYNLAWKLALVLKGTAAPTLLDSYDAERSPVAKQIVERAFKSLSTFPPVFEALSLPPAPTESEMAEALVRLKDASEEGAKRRAALRKAMDATIIGLGGGHGVELNQRYVSRAVFPDGTPDPGFVRDQEFFYQASTRPGAHLPHVWLTENQRRISTLDLCGKGRFTLLTGLSGAAWKHEAEQVSQSLGIELKVCVIGPGQEFVDTYGEYAKISEIGESGALLVRPDMFIAFRAKDASREGLEQLNVAVKSILGRA,seq_137ca610bb426c0c,nadph +fold1_MD_idx003678,test,Oc1ccccc1-c1ccccc1,MSNSAETDVLIVGAGPAGAMSATLLASLGIRSLMINRWRSTSPGPRSHIINQRTMEILRDIGLEESAKSLAVPKEYMGEHVYATSLAGEEFGRIPAWASHPQAHAEHELASPSRYCDLPQLYFEPMVVSEAALRGADVRFLTEYLGHVEDQDGVTARLLDHVSGAEYEVRAKYIIGADGAHSLVAQNAGLPFEGQMGIGDSGSINIEFSADLSSLCEHRKGDMYYMFRAGSGINGVGVAALRMIRPWNKWICVWGYEKSKGTPEITKEEAKKIIHEIIGTDEIPVEVGPISTWTINQQYAVRNTSGRVFCMGDAVHRHTPMGGLGLNTSVQDAYNLAWKLALVLKGTAAPTLLDSYDAERSPVAKQIVERAFKSLSTFPPVFEALSLPPAPTESEMAEALVRLKDASEEGAKRRAALRKAMDATIIGLGGGHGVELNQRYVSRAVFPDGTPDPGFVRDQEFFYQASTRPGAHLPHVWLTENQRRISTLDLCGKGRFTLLTGLSGAAWKHEAEQVSQSLGIELKVCVIGPGQEFVDTYGEYAKISEIGESGALLVRPDMFIAFRAKDASREGLEQLNVAVKSILGRA,seq_ed354b6448520b7b,7-ethoxycoumarin +fold1_MD_idx003679,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MSNSAETDVLIVGAGPAGAMSATLLASLGIRSLMINRWRSTSPGPRSHIINQRTMEILRDIGLEESAKSLAVPKEYMGEHVYATSLAGEEFGRIPAWASHPQAHAEHELASPSRYCDLPQLYFEPMVVSEAALRGADVRFLTEYLGHVEDQDGVTARLLDHVSGAEYEVRAKYIIGADGAHSLVAQNAGLPFEGQMGIGDSGSINIEFSADLSSLCEHRKGDMYWMFRAGSGINGVGVAALRMIRPWNKWICVWFYEKSKGTPEITKEEAKKIIHEIIGTDEIPVEVGPISTWTINQQYAVRNTSGRVFCMGDAVHRHTPMGGLGLNTSVQDAYNLAWKLALVLKGTAAPTLLDSYDAERSPVAKQIVERAFKSLSTFPPVFEALSLPPAPTESEMAEALVRLKDASEEGAKRRAALRKAMDATIIGLGGGHGVELNQRYVSRAVFPDGTPDPGFVRDQEFFYQASTRPGAHLPHVWLTENQRRISTLDLCGKGRFTLLTGLSGAAWKHEAEQVSQSLGIELKVCVIGPGQEFVDTYGEYAKISEIGESGALLVRPDMFIAFRAKDASREGLEQLNVAVKSILGRA,seq_7f7478106f88bcfe,"9beta-pimara-7,15-diene" +fold1_WT_idx003686,test,C[C@H]1[C@H](N=C(O)/C(=N\OC(C)(C)C(=O)O)c2csc(=N)[nH]2)C(=O)N1S(=O)(=O)O,MNVIIKAVVTASTLLMVSFSSFETSAQSPLLKEQIESIVIGKKATVGVAVWGPDDLEPLLINPFEKFPMQSVFKLHLAMLVLHQVDQGKLDLNQTVIVNRAKVLQNTWAPIMKAYQGDEFSVPVQQLLQYSVSHSDNVACDLLFELVGGPAALHDYIQSMGIKETAVVANEAQMHADDQVQYQNWTSMKGAAEILKKFEQKTQLSETSQALLWKWMVETTTGPERLKGLLPAGTVVAHKTGTSGIKAGKTAATNDLGIILLPDGRPLLVAVFVKDSAESSRTNEAIIAQVAQTAYQFELKKLSALSPN,seq_87fac159b2a87f18,alpha-cedrene +fold1_MD_idx003688,test,Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C,MKKSVDFIGVGTGPFNLSIAALSHQIEELDCLFFDEHPHFSWHPGMLVPDCHMQTVFLKDLVSAVAPTNPYSFVNYLVKHKKFYRFLTSRLRTVSREEFSDYLRWAAEDMNNLYFSHTVENIDFDKKRRLFLVQTSQGEYFARNICLGTGKQPYLPPAVKHMTQSCFHASEMNLRRPDLSGKRITVVGGGQSGADLFLNALRGEWGEAAEINWVSRRNNFNALDEAAFADEYFTPEYISGFSGLEEDIRHQLLDEQKMTSDGITADSLLTIYRELYHRFEVLRKPRNIRLLPSRSVTTLESSGPGWKLLMEHHLDQGRESLESDVVIFATGYRSALPQILPSLMPLITMHDKNTFKVRDDFTLEWSGPKENNIFVVNASMQTHGIAEPQLSLMAWRSARILNRVMGRDLFDLSMPPALIQWRSGT,seq_f0276b2419704395,fad +fold1_WT_idx003698,test,CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)O,MRSTLLAFALAVALPAAHTSAAEVPLPQLRAYTVDASWLQPMAPLQIADHTWQIGTEDLTALLVQTPDGAVLLDGGMPQMASHLLDNMKARGVTPRDLRLILLSHAHADHAGPVAELKRRTGAKVAANAESAVLLARGGSDDLHFGDGITYPPANADRIVMDGEVITVGGIVFTAHFMAGHTPGSTAWTWTDTRNGKPVRIAYADSLSAPGYQLQGNPRYPHLIEDYRRSFATVRALPCDVLLTPHPGASNWDYAAGARAGAKALTCKAYADAAEQKFDGQLAKETAGAR,seq_aab9219271dd0237,vitamin d3 +fold1_MD_idx003700,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFAATTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGKRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG,seq_82cdd8a7624d360f,cholesterol +fold1_MD_idx003701,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFAATTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGKRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG,seq_82cdd8a7624d360f,cholesterol +fold1_WT_idx003703,test,CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O,MMRKSLCCALLLGISCSALATPVSEKQLAEVVANTITPLMKAQSVPGMAVAVIYQGKPHYYTFGKADIAANKPVTPQTLFELGSISKTFTGVLGGDAIARGEISLDDAVTRYWPQLTGKQWQGIRMLDLATYTAGGLPLQVPDEVTDNASLLRFYQNWQPQWKPGTTRLYANASIGLFGALAVKPSGMPYEQAMTTRVLKPLKLDHTWINVPKAEEAHYAWGYRDGKAVRVSPGMLDAQAYGVKTNVQDMANWVMANMAPENVADASLKQGIALAQSRYWRIGSMYQGLGWEMLNWPVEANTVVEGSDSKVALAPLPVAEVNPPAPPVKASWVHKTGSTGGFGSYVAFIPEKQIGIVMLANTSYPNPARVEAAYHILEALQ,seq_e434599acb906741,l-tyrosine +fold1_WT_idx003710,test,[Zn+2],MKKNTLLKVGLCVGLLGTIQFVSTISSVQASQKVEKTVIKNETGTISISQLNKNVWVHTELGSFNGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFQKRVTDVIITHAHADRIGGIKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQTVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYNILVGGCLVKSTSAKDLGNVADAYVNEWSTSIENVLKRYRNINAVVPGHGEVGDKGLLLHTLDLLK,seq_dee3ce0981edbe92,resveratroloside +fold1_WT_idx003711,test,CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O,MKKNTLLKVGLCVGLLGTIQFVSTISSVQASQKVEKTVIKNETGTISISQLNKNVWVHTELGSFNGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFQKRVTDVIITHAHADRIGGIKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQTVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYNILVGGCLVKSTSAKDLGNVADAYVNEWSTSIENVLKRYRNINAVVPGHGEVGDKGLLLHTLDLLK,seq_dee3ce0981edbe92,"ent-cassa-12,15-diene" +fold1_WT_idx003712,test,CO[C@@]1(N=C(O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@@H]21,MSKLSVFFIFLFCSIATAAESLPDLKIEKLDEGVYVHTSFEEVNGWGVVPKHGLVVLVNAEAYLIDTPFTAKDTEKLVTWFVERGYKIKGSISSHFHSDSTGGIEWLNSRSIPTYASELTNELLKKDGKVQATNSFSGVNYWLVKNKIEVFYPGPGHTPDNVVVWLPERKILFGGCFIKPYGLGNLGDANIEAWPKSAKLLKSKYGKAKLVVPSHSEVGDASLLKLTLEQAVKGLNESKKPSKPSN,seq_5b435ab9413a94e7,nadph +fold1_MD_idx003728,test,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,MLLLGLLLLLPLLAGARLLWNWWKLRSLHLPPLAPGFLHLLQPDLPIYLLGLTQKFGPIYRLHLGLQDVVVLNSKRTIEEAMVKKWADFAGRPEPLTYKLVSRNYPDLSLGDYSLLWKAHKKLTRSALLLGIRDSMEPVVEQLTQEFCERMRAQPGTPVAIEEEFSLLTCSNICYLTFGDKIKDDNLMPAYYKCIQEVLKTWSHWSIQIVDVIPFLRFFPNPGLRRLKQAIEKRDHIVEMQLRQHKESLVAGQWRDMMDYMLQGVAQPSMEEGSGQLLEGHVHMAAVDLLIGGTETTANTLSWAVVFLLHHPEIQQRLQEELDHELGPGASSSRVPYKDRARLPLLNATIAEVLRLRPVVPLALPHRTTRPSSISGYDIPEGTVIIPNLQGAHLDETVWERPHEFWPDRFLEPGKNSRALAFGCGARVCLGEPLARLELFVVLTRLLQAFTLLPSGDALPSLQPLPHCSVILKMQPFQVRLQPRGMGAHSPGQSQ,seq_5318da81a5bfb25b,l-phenylalanine +fold1_MD_idx003729,test,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,MLLLGLLLLLPLLAGARLLWNWWKLRSLHLPPLAPGFLHLLQPDLPIYLLGLTQKFGPIYRLHLGLQDVVVLNSKRTIEEAMVKKWADFAGRPEPLTYKLVSRNYPDLSLGDYSLLWKAHKKLTRSALLLGIRDSMEPVVEQLTQEFCERMRAQPGTPVAIEEEFSLLTCSIICYLTFGDKIKDDNLMPAYYKCIQEVLKTWSHWSIQIVDVIPFLRFFPNPGLRRLKQAIEKRDHIVEMQLRQHKESLVAGQWRDMMDYMLQGVAQPSMEEGSGQLLEGHVHMAAVDLLISGTETTANTLSWAVVFLLHHPEIQQRLQEELDHELGPGASSSRVPYKDRARLPLLNATIAEVLRLRPVVPLALPHRTTRPSSISGYDIPEGTVIIPNLQGAHLDETVWERPHEFWPDRFLEPGKNSRALAFGCGARVCLGEPLARLELFVVLTRLLQAFTLLPSGDALPSLQPLPHCSVILKMQPFQVRLQPRGMGAHSPGQSQ,seq_a18a931003f602db,l-phenylalanine +fold1_WT_idx003738,test,CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)O,MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGDCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGCMLKDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP,seq_1cfc383ac4a8b037,l-tyrosine +fold1_WT_idx003741,test,CCN1CCN(C(O)=N[C@@H](C(O)=N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O,MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGDCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGCMLKDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP,seq_1cfc383ac4a8b037,fe2+ +fold1_WT_idx003746,test,CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O,MLKVISSLLVYMTASVMAVASPLAHSGEPSGEYPTVNEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEAEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSANVLYGGCAVHELSSTSAGNVADADLAEWPTSVERIQKHYPEAEVVIPGHGLPGGLDLLQHTANVVKAHKNRSVAE,seq_4ea9317c511837a2,l-tryptophan +fold1_MD_idx003753,test,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,MRKRRMYLVSWLNSSGVLPNSWNEGRGNRARIFDLENYIRSAEIARRGRIDAFFLADAPQLTPNPKVRPEYPFDPIVLAAAITGRVPDIGGIVTASTSFSLPYTLARQIASVNLLSGGRIGWNAVTTANPAVAANYGAAIATHDNRYERAEEFLEVVHGLWNSWKFPWDEAIGPNPNPFGEVMPINHEGKYFKVAGPLNVPLPPYGPPVVVQAGGSDQGKRLASRFGEIIYAFLGSKPAGRRFVAEARAAARAQGRPEGSTLVLPSFVPLIGSTEAEVKRLVAEYEAGLDPAEQRIEALSKQLGIDLERINVDQVLQEKDFNLPKESATPIGILKSMVDVALDEKLSLRQLALRMRLIAGTPDQVADRLIDWWQDEAADGFVINAPLLPDALEIFVDQVVPILQSRGVFPRSYTESTLRERLGLPRNPLG,seq_3c515cde7272af7d,fe2+ +fold1_MD_idx003755,test,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,MRKRRMYLVSWLNSSGVLPNSWNEGRGNRARIFDLENYIRSAEIARRGRIDAFFLADQPQLTPNPKVRPEYPFDPIVLAAAITGRVPDIGGIVTASTSFSLPYTLARQIASVNLLSGGRIGWNAVTTANPAVAANYGAAIATHDNRYERAEEFLEVVHGLWNSWKFPWDEAIGPNPNPFGEVMPINHEGKYFKVAGPLNVPLPPYGPPVVVQAGGSDQGKRLASRFGEIIYAFLGSKPAGRRFVAEARAAARAQGRPEGSTLVLPSFVPLIGSTEAEVKRLVAEYEAGLDPAEARIEALSKQLGIDLERINVDQVLQEKDFNLPKESATPIGILKSMVDVALDEKLSLRQLALRMRLIAGTPDQVADRLIDWWQDEAADGFVINAPLLPDALEIFVDQVVPILQSRGVFPRSYTESTLRERLGLPRNPLG,seq_1542a45b60bdb2e3,tetrahydrobiopterin +fold1_MD_idx003762,test,CCCCCCCCCCCCCCCC(=O)O,MSVSVLSPSRLLGDVSGILQAASLLILLLLLIKAVQLYLHRQWLLKALQQFPCPPSHWLFGHIQELQQDQELQRIQKWVETFPSACPHWLWGGKVRVQLYDPDYMKVILGRSDPKSHGSYRFLAPWIGYGLLLLNGQTWFQHRRMLTPAFHYDILKPYVGLMADSVRVMLDKWEELLGQDSPLEVFQHVSLMTLDTIMKCAFSHQGSIQVDRNSQSYIQAISDLNNLVFSRVRNAFHQNDTIYSLTSAGRWTHRACQLAHQHTDQVIQLRKAQLQTEGELEKIKRKRHLDFLDILLLAKMENGSILSDKDLRAEVDTFMFEGHDTTASGISWILYALATHPKHQERCREEIHSLLGDGASITWNHLDQMPYTTMCIKEALRLYPPVPGIGRELSTPVTFPDGRSLPKGIMVLLSIYGLHHNPKVWPNPEVFDPFRFAPGSAQHSHAFLPFSGGSRNCIGKQFAMNELKVATALTLLRFELLPDPTRIPIPIARLVLKSKNGIHLRLRRLPNPCEDKDQL,seq_9178639d59d06897,tetrahydrobiopterin +fold1_WT_idx003772,test,C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O,MFKLLSKLLVYLTASIMAIASPLAFSVDSSGEYPTVSEIPVGEVRLYQIADGVWSHIATRSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEVEGSEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYPEAQFVIPGHGLPGGLDLLKHTTNVVKAHTNRSVVE,seq_69d2ebe76123272c,cu2+ +fold1_WT_idx003783,test,Cc1onc(-c2ccccc2Cl)c1C(O)=N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O,MNKGLHRKRLSKRLLLPMLLCLLAQQTQAVAAEQTKVSDVCSEVTAEGWQEVRRWDKLFESAGVKGSLLLWDQKRSLGLSNNLSRAAEGFIPASTFKLPSSLIALETGAVRDETSRFSWDGKVREIAVWNRDQSFRTAMKYSVVPVYQQLAREIGPKVMAAMVRQLEYGNQDIGGQADSFWLDGQLRITAFQQVDFLRQLHDNKLPVSERSQRIVKQMMLTEASTDYIIRAKTGYGVRRTPAIGWWVGWLELDDNTVYFAVNLDLASASQLPLRQQLVKQVLKQEQLLP,seq_14eec29d8113c80b,"3,4-dihydroxyphenyl propionic acid" +fold1_WT_idx003786,test,O=C(O)C1=C(/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12,MSIKHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVKYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLHCWEPELNEAIPNDERDTTTPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW,seq_8447806faf4f405a,phenol +fold1_WT_idx003787,test,CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O,MSIKHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVKYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLHCWEPELNEAIPNDERDTTTPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW,seq_8447806faf4f405a,l-tyrosine +fold1_MD_idx003788,test,N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O,MSNKYRVRKNVLHLTDTEKRDFVRTVLILKEKGIYDRYIAWHGAAGKFHTPPGSDRNAAHMSSAFLPWHREYLLRFERDLQSINPEVTLPYWEWETDAQMQDPSQSQIWSADFMGGNGNPIKDFIVDTGPFAAGRWTTIDEQGNPSGGLKRNFGATKEAPTLPTRDDVLNALKITQYDTPPWDMTSQNSFRNQLEGFINGPQLHNRVHRWVGGQMGVFPTAPNDPVFFLHHANVDRIWAVWQIIHRNQNYQPMKNGPFGQNFRDPMYPWNTTPEDVMNHRKLGYVYDIELRKSKRSS,seq_eee62b4301a136c7,4-tert-butylphenol +fold1_WT_idx003790,test,CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(=N)[nH]1,MSIKHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVKYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLHCWEPELNEAIPNDERDTTTPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW,seq_8447806faf4f405a,"3,4-dihydroxyphenyl propionic acid" +fold1_MD_idx003791,test,N[C@H](Cc1ccc(O)cc1)C(=O)O,MVVRRTVLKAIAGTSVATVFAGKLTGLSAVAADAAPLRVRRNLHGMKMDDPDLSAYREFVGIMKGKDQTQALSWLGFANQHGTLNGGYKYCPHGDWYFLPWHRGFVLMYERAVAALTGYKTFAMPYWNWTEDRLLPEAFTAKTYNGKTNPLYVPNRNELTGPYALTDAIVGQKEVMDKIYAETNYEVFGTSRSVDRSVRPPLVQNSLDPKWVPMGGGNQGILERTPHNTVHNNIGAFMPTAASPRDPVFMMHHGNIDRVWATWNALGRKNSTDPLWLGMKFPNNYIDPQGRYYTQGVSDLLSTEALGYRYDVMPRADNKVVNNARAEHLLALFKTGDSVKLADHIRLRSVLKGEHPVATAVEPLNSAVQFEAGTVTGALGADVGTGSTTEVVALIKNIRIPYNVISIRVFVNLPNANLDVPETDPHFVTSLSFLTHAAGHDHHALPSTMVNLTDTLKALNIRDDNFSINLVAVPQPGVAVESSGGVTPESIEVAVI,seq_76e1d5e0af4e4f0d,l-dopa +fold1_MD_idx003792,test,N[C@H](Cc1ccc(O)cc1)C(=O)O,MVVRRTVLKAIAGTSVATVFAGKLTGLSAVAADAAPLRVRRNLHGMKMDDPDLSAYREFVGIMKGKDQTQALSWLGFANQHGTLNGGYKYCPHGDWYFLPWHRGFVLMYERAVAALTGYKTFAMPYWNWTEDRLLPEAFTAKTYNGKTNPLYVPNRNELTGPYALTDAIVGQKEVMDKIYAETNFEVFGTSRSVDRSVRPPLVQNSLDPKWVPMGGGNQGILERTPHNTVHNNIGAFMPTAASPRDPVFMMHHGNIDRVWATWNALGRKNSTDPLWLGMKFPNNYIDPQGRYYTQGVSDLLSTEALGYRYDVMPRAYNKVVNNARAEHLLALFKTGDSVKLADHIRLRSVLKGEHPVATAVEPLNSAVQFEAGTVTGALGADVGTGSTTEVVALIKNIRIPYNVISIRVFVNLPNANLDVPETDPHFVTSLSFLTHAAGHDHHALPSTMVNLTDTLKALNIRDDNFSINLVAVPQPGVAVESSGGVTPESIEVAVI,seq_fd80b6e2bc0cced8,penicillin g +fold1_WT_idx003799,test,CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(=N)[nH]1,MPGVDISFLKKSGRRTMAAAAVIALLGGCGADAGSEPATTAASTTAPSAATDAATAEFAALEQRFGARLGVYAVDTTSGAVVAYRADERFGMASTFKGLACGALLREHPLSSGYFDQVVRYSREEVVSYSPVTETRVDTGMTVAELCHATITVSDNTAGNQILKLLGGPAGFTAFLRSLGDEVSRLDRWETELNEVPPGEERDTTTPAAVAANYRALVLGDVLAEPERAQLRDWLVANTTGDQRIRAGVPAGWTVGDKTGGGSHGGNNDVAVAWTETGDPIVIALLSHRTDPAAKADNALLAEATRAVVTALR,seq_ef3ced9445dcd275,penicillin g +fold1_WT_idx003811,test,N=C(N)NCCC[C@H](N)C(=O)O,MSSKPQSIGVIGAPFSKGQPRGGVEEGPTVLRKAGLLEKLKELECDVKDYGDLSFADNLDDSPFQIVKNPRCVGKASEKLADVVAEVKKTGRISLVLGGDHSLAIGSISGHARVHPDLCVIWVDAHTDINTPLTTKTGNLHGQPVSFLLKELKEKMPEVPGFYWVAPCISAKDIVYIGLRDVDPGEHYILKTLGIKYFSMTEVDKLGIGKVMEETFSYLLGRKKRPIHLSFDVDGLDPSFTPATGTPVQGGLTYREGLYITEEIYKTGLLSGLDIMEVNPSLGKTPEEVTRTVNTTVAITMACFGVAREGNHKPIDYLSPPK,seq_09fbd40d58f918b8,arachidonate +fold1_WT_idx003815,test,N=C(N)NCCC[C@H](N)C(=O)O,MSSKPKPIEIIGAPFSKGQPRGGVEKGPAALRKAGLVEKLKETEYNVRDHGDLAFVDVPNDSPFQIVKNPRSVGKANEQLAAVVAETQKNGTISVVLGGDHSMAIGSISGHARVHPDLCVIWVDAHTDINTPLTTSSGNLHGQPVAFLLKELKGKFPDVPGFSWVTPCISAKDIVYIGLRDVDPGEHYIIKTLGIKYFSMTEVDKLGIGKVMEETFSYLLGRKKRPIHLSFDVDGLDPVFTPATGTPVVGGLSYREGLYITEEIYKTGLLSGLDIMEVNPTLGKTPEEVTRTVNTAVALTLSCFGTKREGNHKPETDYLKPPK,seq_44a3a3d61c09ecbb,arachidonate +fold1_MD_idx003819,test,CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O,MDTTVPTFSLAELQQGLHQDEFRRCLRDKGLFYLTDCGLTDTELKSAKDLVIDFFEHGSEAEKRAVTSPVPTMRRGFTGLESESTAQITNTGSYSDYSMCYSMGTADNLFPSGDFERIWTQYFDRQYTASRAVAREVLRATGTEPDGGVEAFLDCEPLLRFRYFPQVPEHRSAEEQPLRMAPHYDLSMVTLIQQTPCANGFVSLQAEVGGAFVDLPYRPDAVLVFCGAIATLVTGGQVKAPRHHVAAPRRDQIAGSSRTSSVFFLRPNADFTFSVPLARECGFDVSLDGETATFQDWIGGNYVNIRRTSKA,seq_bed69348ace6daa8,nadh +fold1_WT_idx003834,test,N=c1nc(O)c2nc(CNc3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,MSYSFMSPPNAARFVLSNATVPAVTVVGFTGPSSEGLMKADIVVADGLIKDILPAGTAPAELAKADMRDGMVWPTFADMHTHLDKGHIWERRANPDGSFMGALDAVRSDREANWSAADVRKRMEFSLRAAYAHGTSLIRTHLDSLAPQHRISFEVFSEVREAWKDKIALQAVALFPLDFMVDDAFFADLTTVVREAGGLLGGVTQMNPDIDAQLDKLIRAAAANGLDIDLHVDETEDREVLTLKAIAAAVLRNGFTGKVTAGHCCSLARQDENVAAATIDLVAKAGISIVALPMCNMYLQDRHPGRTPRWRGVTLLHELAAAGVPTAVASDNTRDPFYAYGDLDPVEVFREAVRILHLDHPLDTAARVVTTSPASILGRPDIGRIAVGGPADLVLFSARRWSEFLSRPQSDRVVLRKGKVIDRSLPDYRELDTVIGA,seq_cdba9bbff55beb62,nadph +fold1_WT_idx003835,test,N=c1nc(O)c2[nH]c(=O)cnc2[nH]1,MSYSFMSPPNAARFVLSNATVPAVTVVGFTGPSSEGLMKADIVVADGLIKDILPAGTAPAELAKADMRDGMVWPTFADMHTHLDKGHIWERRANPDGSFMGALDAVRSDREANWSAADVRKRMEFSLRAAYAHGTSLIRTHLDSLAPQHRISFEVFSEVREAWKDKIALQAVALFPLDFMVDDAFFADLTTVVREAGGLLGGVTQMNPDIDAQLDKLIRAAAANGLDIDLHVDETEDREVLTLKAIAAAVLRNGFTGKVTAGHCCSLARQDENVAAATIDLVAKAGISIVALPMCNMYLQDRHPGRTPRWRGVTLLHELAAAGVPTAVASDNTRDPFYAYGDLDPVEVFREAVRILHLDHPLDTAARVVTTSPASILGRPDIGRIAVGGPADLVLFSARRWSEFLSRPQSDRVVLRKGKVIDRSLPDYRELDTVIGA,seq_cdba9bbff55beb62,nadph +fold1_MD_idx003850,test,CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O,MDTTVPTFSLAELQQGLHQDEFRRCLRDKGLFYLTDCGLTDTELKSAKDLVIDFFEHGSEAEKRAVTSPVPTMRRGFTGLESESTAQITNTGSYSDYSMCYSMGTADNLFPSGDFERIWTQYFDRQYTASRAVAREVLRATGTEPDGGVEAFLDCEPLLRFRYFPQVPEHRSAEEQPLRMAPHYDLSMVTLIQQTPCANGFVSLQAEVGGAFTDLPYRPDAVLVFCGAIATLVTGGQVKAPRHHVAAPRRDQIAGSSRTSSVFFLRPNADFTFSVPLAREYGFDVSLDGETATFQDWIGGNYVKIRRTSKA,seq_96ecaaeda4dde66e,nad+ +fold1_WT_idx003856,test,O=P([O-])([O-])OP(=O)([O-])[O-],GGIAEMSGAEPDVRRITDRLDECGNSTKAFTKGFAVGSAALAGYLLFSSFMEEMSAQLPGKMEFRTVDLAKPEVFTAGLLGAAVVFLFASLAMTAVGRAAQQVVGEVRRQFREHPGIMSGTEKPEYERCVALVATAALRQMVLPGLLPVLAPILIGVVFREIGTLTAQPLLGLECAAGLLMVATITGVLMALFMNNAGGAWDNA,seq_8fd5e03809dea6f6,coenzyme a +fold1_WT_idx003859,test,[Mg+2],MGRVYYGGVERTYLYRGRILNLALEGRYEIVEHKPAVAVIALREGRMLFVRQMRPAVGLAPLEIPAGLIEPGEDPLEAARRELAEETGLSGDLTYLFSYFVSPGFTDEKTHVFLAENLKEVEAHPDEDEAIEVVWMRPEEALERHQRGEVEFSATGLVGVLYYHAFLRGR,seq_68a518e7d8ef3ed8,phosphate +fold1_MD_idx003888,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MKIVLVLYDAGKHAADEEKLYGCTENKLGIANWLKDQGHELITTSDKEGETSELDKHIPDADIIITTPFHPAYITKERLDKAKNLKLVVVAGVGSDHIDLDYINQTGKKISVLEVTGSNVVSVAEHVVMTMLVLVRNFVPAHEQIINHDWEVAAIAKDAYDIEGKTIATIGAGRIGYRVLERLLPFNPKELLYYNYQALPKEAEEKVGARRVENIEELVAQADIVTVNAPLHAGTKGLINKELLSKFKKGAWLVNTARGAICVAEDVAAALESGQLRGYGGDVWFPQPAPKDHPWRDMRNKYGAGNAMTPHYSGTTLDAQTRYAEGTKNILESFFTGKFDYRPQDIILLNGEYVTKAYGKHDKK,seq_0daf8fb9ec6f87c8,nad+ +fold1_WT_idx003889,test,Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(O)nc1=N,MKMIEVVAAIIERDGKILLAQRPAQSDQAGLWEFAGGKVEPDESQRQALVRELREELGIEATVGEYVASHQREVSGRIIHLHAWHVPDFHGTLQAHEHQALVWCSPEEALQYPLAPADIPLLEAFMALRAARPAD,seq_d8d2e2676e243906,nad+ +fold1_WT_idx003896,test,Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)nc1O,MIVVLVDPRRPTLVPVEAIEFLRGEVQYTEEMPVAVPWSLPAARSAHAGNDAPVLLSSDPNHPAVITRLAAGARLISAPDSQRGERLVDAVAMMDKLRTAGPWESEQTHDSLRRYLLEETYELLDAVRSGSVDQLREELGDLLLQVLFHARIAEDASQSPFTIDDVADTLMRKLGNRAPGVLAGESISLEDQLAQWEAAKASEKARKSVADDVHTGQPALALAQKVIQRAQKAGLPAHLIPDEITSVSVSADVDAENTLRTAVLDFIDRLRCAERAIAVARRGSNVAEQLDVTPLGVITEQEWLAHWPTAVNDSRGGSKKRKGMR,seq_73e80b6fe76fd792,nad+ +fold1_MD_idx003901,test,O=C[O-],MKIVLVLYDAGKHAADEEKLYGCTENKLGIANWLKDQGHELITTSDKEGETSELDKHIPDADIIITTPFHPAYITKERLDKAKNLKLVVVAGVGSDHIDLDYINQTGKKISVLEVTGSNVVSVAEHVVMTMLVLVRNFVPAHEQIINHDWEVAAIAKDAYDIEGKTIATIGAGRIGYRVLERLLPFNPKELLYYDYQALPKEAEEKVGARRVENIEELVAQADIVTVNAPLHAGTKGLINKELLSKFKKGAWLVNTARGAICVAEDVAAALESGQLRGYGGDVWFPQPAPKDHPWRDMRNKYGAGNAMTPHYSGTTLDAQTRYAEGTVNILESFFTGKFDYRPQDIILLNGEYVTKAYGKHDKK,seq_f7ad47519466f5ad,nad+ +fold1_WT_idx003905,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MERDGDQAGHGPRHGSAGNGRELESPAAASLLAPMDLGEEPLEKAERARPAKDPNTYKVLSLVLSVCVLTTILGCIFGLKPSCAKEVKSCKGRCFERTFSNCRCDAACVSLGNCCLDFQETCVEPTHIWTCNKFRCGEKRLSRFVCSCADDCKTHNDCCINYSSVCQDKKSWVEETCESIDTPECPAEFESPPTLLFSLDGFRAEYLHTWGGLLPVISKLKNCGTYTKNMRPMYPTKTFPNHYSIVTGLYPESHGIIDNKMYDPKMNASFSLKSKEKFNPLWYKGQPIWVTANHQEVKSGTYFWPGSDVEIDGILPDIYKVYNGSVPFEERILAVLEWLQLPSHERPHFYTLYLEEPDSSGHSHGPVSSEVIKALQKVDRLVGMLMDGLKDLGLDKCLNLILISDHGMEQGSCKKYVYLNKYLGDVNNVKVVYGPAARLRPTDVPETYYSFNYEALAKNLSCREPNQHFRPYLKPFLPKRLHFAKSDRIEPLTFYLDPQWQLALNPSERKYCGSGFHGSDNLFSNMQALFIGYGPAFKHGAEVDSFENIEVYNLMCDLLGLIPAPNNGSHGSLNHLLKKPIYNPSHPKEEGFLSQCPIKSTSNDLGCTCDPWIVPIKDFEKQLNLTTEDVDDIYHMTVPYGRPRILLKQHHVCLLQQQQFLTGYSLDLLMPLWASYTFLRNDQFSRDDFSNCLYQDLRIPLSPVHKCSYYKSNSKLSYGFLTPPRLNRVSNHIYSEALLTSNIVPMYQSFQVIWHYLHDTLLQRYAHERNGINVVSGPVFDFDYDGRYDSLEILKQNSRVIRSQEILIPTHFFIVLTSCKQLSETPLECSALESSAYILPHRPDNIESCTHGKRESSWVEELLTLHRARVTDVELITGLSFYQDRQESVSELLRLKTHLPIFSQED,seq_1c8cf6107c3170be,nad+ +fold1_MD_idx003912,test,O=C[O-],MKIVLVLYDAGKEAADEEKLYGCTENKLGIANWLKDQGHELITTSDKEGETSELDKHIPDADIIITTPFHPAYITKERLDKAKNLKLVVVAGVGSDHIDLDYINQTGKKISVLEVTGSNVVSVAEHVVMTMLVLVRNFVPAHEQIINHDWEVAAIAKDAYDIEGKTIATIGAGRIGYRVLERLLPFNPKELLYYDYQALPKEAEEKVGARRVENIEELVAQADIVTVNAPLHAGTKGLINKELLSKFKKGAWLVNTARGAICVAEDVAAALESGQLRGYGGDVWFPQPAPKDHPWRDMRNKYGAGNAMTPHYSGTTLDAQTRYAEGTKNILESFFTGKFDYRPQDIILLNGEYVTKAYGKHDKK,seq_c0ff9f96a7796a41,d-glyceraldehyde 3-phosphate +fold1_WT_idx003913,test,O=[N+]([O-])c1ccc(OP(=O)(O)Oc2ccc([N+](=O)[O-])cc2)cc1,MSFRFGQHLIKPSVVFLKTELSFALVNRKPVVPGHVLVCPLRPVERFRDMSPEEVADLFQAAQRVGTVVEKHFQGTSLTFSMQDGPEAGQTVKHVHVHILPRKAGDFHRNDSIYDALEKHDREDKDSPALWRSEEEMAAEAAALRVYFQ,seq_4458774c1714f52d,d-glyceraldehyde 3-phosphate +fold1_WT_idx003917,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MTKEEIADKKRKVVDEEVIEKKKSKKHKKDKKDKKEKKDKKHKKHKKEKKGEKEVEVPEKESEKKPEPTSAVASEFYVQSEALTSLPQSDIDEYFKENEIAVEDSLDLALRPLLSFDYLSLDSSIQAEISKFPKPTPIQAVAWPYLLSGKDVVGVAETGSGKTFAFGVPAISHLMNDQKKRGIQVLVISPTRELASQIYDNLIVLTDKVGMQCCCVYGGVPKDEQRIQLKKSQVVVATPGRLLDLLQEGSVDLSQVNYLVLDEADRMLEKGFEEDIKNIIRETDASKRQTLMFTATWPKEVRELASTFMNNPIKVSIGNTDQLTANKRITQIVEVVDPRGKERKLLELLKKYHSGPKKNEKVLIFALYKKEAARVERNLKYNGYNVAAIHGDLSQQQRTQALNEFKSGKSNLLLATDVAARGLDIPNVKTVINLTFPLTVEDYVHRIGRTGRAGQTGTAHTLFTEQEKHLAGGLVNVLNGANQPVPEDLIKFGTHTKKKEHSAYGSFFKDVDLTKKPKKITFD,seq_f65b4751f85c53c9,3-phospho-d-glyceroyl phosphate +fold1_WT_idx003919,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MDIFRVLTRGASVKKESGPKAKAADYSVINGNDENHKEDNNESQIVKELDFFRNKRIISKVEDDREKTTENDSPNKEEKSGNDDGLIKPVITNTVEASALRKSYKGNVSGIDIPLPIGSFEDLISRFSFDKRLLNNLIENGFTEPTPIQCECIPVALNNRDVLACGPTGSGKTLAFLIPLVQQIIDDKQTAGLKGLIISPTKELANQIFIECFKLSYKIFLEKKRPLQVALLSKSLGAKLKNKVVSDKKYDIIISTPLRLIDVVKNEALDLSKVKHLIFDEADKLFDKTFVEQSDDILSACREPSLRKAMFSATIPSNVEEIAQSIMMDPVRVIIGHKEAANTNIEQKLIFCGNEEGKLIAIRQLVQEGEFKPPIIIFLESITRAKALYHELMYDRINVDVIHAERTALQRDRIIERFKTGELWCLICTDVLARGIDFKGVNLVINYDVPGSSQAYVHRIGRTGRGGRSGKAITFYTKQDSVAIKPIINVMKQSGCEVSEWMDKMAKMTRKEKESIKNGKAHKERKQITTVPKMDKAKRRRQQEMIAASKRRKNEELSKKHFSK,seq_21df229aeb9328f4,"glycerate 1,3-bisphosphate" +fold1_WT_idx003929,test,O=C(O)C(=O)/C=C/C=C(\O)c1ccc(Cl)cc1,MTELSESTTSKFVTINEKGLSNFRIHLNDAGQGEAVIMLHGGGPGAGGWSNYYRNIGPFVAAGYRVILPDAPGFNKSDAVVMDEQRGLVNARAVKGMMDALGIDKAHLVGNSMGGAGALNFALEYPERTGKVILMGPGGLGASLFNPMPMEGIKLLFKLYAEPSLETLKQMLNVFMFDQSLITDELLQGRWANIQRNPEHLKNFILSAQKVPLSAWDVSPRLGEIKAKTLVTWGRDDRFVPLDHGLKLVANMPDAQLHVFPRCGHWAQWEHADAFNRLTLDFLANG,seq_9d4775ceecd5be94,4-aminobutanal +fold1_MD_idx003940,test,O=Cc1ccccn1,MTKKIKCALIGPGNIGTDLLAKLQRSPVLEPIWMVGIDPESDGLKRAREMGIKTTADGVDGLIPHMQADGVQIVFDATSAYVHADNSRKVNALGALMIDLTPAAIGPFCVPTVNLKEHVGKGEMNVNMVTCGGQATIPMVAAVSRVQPVAYGEIVATVSSKSAGPGTRKNFDEFTRTTAGAVEKVGGAKKGKAIIILNPAEPPLIMRDTVHCLLESEPDQAKITESIHAMIKEVQKYVPGYKLVNGPVFDGLRVSVYLEVEGLGDYLPKYAGNLDIMTAAAARTAEMFAEEILAGQLTLQPVHA,seq_5568ab44b1e33532,propanal +fold1_MD_idx003942,test,CC=O,MTKKIKCALIGPGNIGTDLLAKLQRSPVLEPIWMVGIDPESDGLKRAREMGIKTTADGVDGLIPHMQADGVQIVFDATSAYVHADNSRKVNALGALMIDLTPAAIGPFCVPTVNLKEHVGKGEMNVNMVTCGGQATIPMVAAVSRVQPVAYGEIVATVSSKSAGPGTRKNIDEFTRTTAGAVEKVGGAKKGKAIIILNPAEPPLIMRATVHCLLESEPDQAKITESIHAMIKEVQKYVPGYKLVNGPVFDGLRVSVYLEVEGLGDYLPKYAGNLDIMTAAAARTAEMFAEEILAGQLTLQPVHA,seq_149d69f3c81137ab,nad+ +fold1_WT_idx003947,test,Cc1ncc(COP(=O)(O)O)c(C=O)c1O,MAGQTIIVSGLNPAAILQSTIGGGASPTAAAAENGTRKVIPLSRDALQDFMLSIITQKLQDEKQPFYVLDLGEVVSLMDQWKSSLPNIRPFYAVKCNPEPSFLSILSAMGSNFDCASRAEIEYVLALGISPDRIVFANPCKPESDIIFAAKVGVNLTTYDSEDEVYKIRKHHPKSELLPRIKPMFDGNARCPMGPKYGALPEEVEPLLRAAQAARLTVSGVSFHIGSGDADSNAYLGAIAAAKEVFETAAKLGMSKMTVLDVGGGFTSGHQFTTAAVAVKSALKQHFDDEPELTIIAEPGRFFAETAFTLATTVIGKRVRGELREYWINDGLYGSMNCVLYDHATVNATPLAVLSNRTNVTCGGSKTFPTTVFGPTCDALDTVLRDYQLPELQVNDWLVFPNMGAYTKAAGSNFNGFNTSTIVTHLAYTYPS,seq_dc744d4286815ed7,nadp+ +fold1_MD_idx003956,test,O=C(O)CCC(=O)C(=O)O,MQNSALKAWLDSSYLSGANQSWIEQLYEDFLTDPDSVDANWRSTFQQLPGTGVKPDQFHSQTREYFRRLAKDASRYSSTISDPDTNVKQVKVLQLINAYRFRGHQHANLDPLGLWQQDKVADLDPSFHDLTEADFQETFNVGSFASGKETMKLGELLEALKQTYCGPIGAEYMHITSTEEKRWIQQRIESGRATFNSEEKKRFLSELTAAEGLERYLGAKFPGAKRFSLEGGDALIPMLKEMIRHAGNSGTREVVLGMAHRGRLNVLVNVLGKKPQDLFDEFAGKHKEHLGTGDVKYVMGFSSDFQTDGGLVHLALAFNPSHLEIVSPVVIGSVRARLDRLDEPSSNKVLPITIHGDAAVTGQGVVQETLNMSKARGYEVGGTVRIVINNQVGFTTSNPLDARSTPYCTDIGKMVQAPIFHVNADDPEAVAFVTRLALDFRNTFKRDVFIDLVCYRRHGHNEADEPSATQPLMYQKIKKHPTPRKIYADKLEQEKVATLEDATEMVNLYRDALDAGDCVVAEWRPMNMHSFTWSPYLNHEWDEEYPNKVEMKRLQELAKRISTVPEAVEMQSRVAKIYGDRQAMAAGEKLFDWGGAENLAYATLVDEGIPVRLSGEDSGRGTFFHRHAVIHNQSNGSTYTPLQHIHNGQGAFRVWDSVLSEEAVLAFEYGYATAEPRTLTIWEAQFGDFANGAQVVIDQFISSGEQKWGRMCGLVMLLPHGYEGQGPEHSSARLERYLQLCAEQNMQVCVPSTPAQVYHMLRRQALRGMRRPLVVMSPKSLLRHPLAVSSLEELANGTFLPAIGEIDELDPKGVKRVVMCSGKVYYDLLEQRRKNNQHDVAIVRIEQLYPFPHKAMQEVLQQFAHVKDFVWCQEEPLNQGAWYCSQHHFREVIPFGASLRYAGRPASASPAVGYMSVHQKQQQDLVNDALNVE,seq_35ef1e80bddb665e,nad+ +fold1_WT_idx003959,test,NCCCC[C@H](N)C(=O)O,MGDHDVALCHVSRYNHANYWAFVPLPTVSDDTGCDSLHHDSASERIRMAPPASASKAGAAEERLHPYERRLLDQYQIHLQPANRNPLSRADSAAGREETAQTPAQVQMVPVVAVADSTSDQHASVASSQDLVDLFFLEGSQAVDGLCFSPYPIYGWRTAEERRAAVCEVFKTYNVVTRLPASPAALAAAQRRYSRHRHSAIAPINKSAIETREQYWRRLSNLYTQKGVKDAASAADAAATTATNGAVPAAPAYEPEDPFYIIDLGRVVEQMARWRHELPMVRPYFAVKSNPQPAVLEVLSALGAGFDCASKEEIHMVLGRQLVASPDDIIFANPCKQLGDLREAQACGVTYVTVDNPLEMEKISRLMPSAHAIIRIKTNDSKAQCSFSTKFGAPLEDVEGLLEAARQFNVTVCGVSFHVGSGNDDQSAYVSAVRDAYQVFQQAVQYGFKCTILDIGGGFPGTEVVEGSGNTSFEAIARTIRPVLAELFGGGDVTIISEPGRYFTAASHALLMNVFASRTLRLSDVEVSRQAFQSVVSMDEPEEYQYYVNDGLYHSFNCILFDHAHPTLLLLNDGDGADGVESGTEAAAVCSEEEGETSLSGPLANDPLFMSAWDRRRSFARRPLRITTIFGPTCDSMDCILKKQPFPEMKLGDWLLVPDMGSYTTAAAGFFNGFATRRLEWVSSVDLCARPRPVYTREGNTLRCVSE,seq_0692a6c8a6ff9316,nad+ +fold1_WT_idx003963,test,NCCCC[C@H](N)C(=O)O,MRKEPYDFPLDDYISREEFNKIKKFSRDKETPFLIVDLQKIERSYDELVEHMPFAKIHYAVKANPLDKVVLALKRKGSNFDVATIYELDQLIRLGVEPERISYGNTIKKEKDIAYAYDNGVRLFVTDSESDLKKLARRAPGSRVFFRILTESDGADWPLSRKFGSHPDLIYKLILKAEKLGLEPYGLSFHVGSQQRDIGQWDNAIAKCKYLFEAVAEKGIHLKMINLGGGFPAKYQSQAHDLETYAHEIRRFLHEDFGEELPEILIEPGRSLVADAGIIVSEVIMIAKKARFNQYKWVYLDIGKFGGLIETLDECIKYPIFCDKKGCAEEVILAGPTCDSMDILYEHHKYSFPHTMRDGNRVYIFTTGAYTQSYSSICFNGFPPLKAYVI,seq_83d8eb527eae4243,acetaldehyde +fold1_WT_idx003965,test,NCCCC[C@H](N)C(=O)O,MATQRIRDFLAKHRSEGPCLIVDLDIIRENYLNFEKALPQSRIFYAIKANPAPEILNLLASLGSSFDAASVAEIEMALKAGATSDRISFGNTIKKERDIAQAYALGISLYAVDCVEEVEKIARAAPGVRVFCRVLTDGKGAEWPLSRKFGCVPAMAVDVLRRAHQLGLQAYGVSFHVGSQQTDLSAWDRALSDAATVFRHLEHEGISLKLVNMGGGFPTRYLKDVPTTQAYGTVVFDSLKKYFGNRIPETIIEPGRGMVGNAGVIRTEVVLISKKADNDNIRWVYLDVGKFNGLTETMDEAIRYPIETPHDDKAMEPCILAGPTCDSADVLYEKTPYLLPLSLTVGDELLIHGTGAYTATYASVAFNGFEPLPSYVI,seq_ff648dc187250e69,acetaldehyde +fold1_WT_idx003966,test,Cc1ncc(COP(=O)(O)O)c(C=O)c1O,MMEYWIRRALEVVKTPFLLFDLSVVEKKYLEMKAALKKADIYYAVKANSHPRIISLLARLGSNFDVASKGEIEKLLALGVDGKRMSFGNTIKREEDIAFAYKNGIRLFAVDSEMEVEKVAINAPGSFVFVRVETDGADADWPLSRKFGTNPEHALQLLSYASKMKLIPAGLSFHVGSQNLNPESWKKAIEIAGRVFKKAMRSGLNLFLLNVGGGFPVQHTKPIPSMEEIGKAIEEAIDENLWFVHNLKVIAEPGRYMVGEAGWLVTKVLLKSERSGEKWVYIDAGVFHGLAETIQNFEYEIRVLGKEREELEEYHLAGPTCDSVDVIYDRIFLPKSITLNDLVCFINAGAYTVEYNTRFNGIEPPKMVFIEELTEISIEEKIKTRVLD,seq_5f5cd60c0bcccf7c,acetaldehyde +fold1_WT_idx003970,test,N=C(N)NCCC[C@H](N)C(=O)O,MSEREVLQKINSPEGKEDRIIGKHVFGNLYDIDAERLNDKEFLEKLVLEAVDIAHMKLVEIKAWSFGGKKGGVSVIALVEESHIALHTWNEYNYATLDVYTCGEDSDPQSAFAHIVNALNPKRYQMFYADRSSQ,seq_8dfd6f238e844278,propanal +fold1_WT_idx003974,test,N[C@H](CCC[C@H](N)C(=O)O)C(=O)O,MDYFNYQDDGQLWAEEVSLTSLAEQYGTPLYVYSRATLERHWHAFDRSVEGHPHLVCYAVKANSNLGVLNTLARLGSGFDIVSGGELERVLAAGGDPRKVVFSGVGKTEAEMRRALELNIKCFNVESEPELERLNRVAGELGVKAPISLRINPDVDAQTHPYISTGLRDNKFGIAFDRAPAVYQFAQSLANLNVQGIDCHIGSQLTAIEPFIDATDRLLALIDDLKEQGINIRHLDVGGGLGVVYRNELPPQPSEYAKALLGRLENHQDLELIFEPGRAIAANAGVLLTKVEFLKHTEHKNFAIIDAAMNDLMRPALYQAWQDIVPVQPRQGEAVTYDLVGPICETGDFLGKDRSLVLAENDLLAVRSAGAYGFVMSSNYNTRVRAAEVMVDGKQHYLVRQREELRSLWELEHILPE,seq_aef5b84e57f93753,propanal +fold1_MD_idx003975,test,O=CCCC(=O)O,MTMMTATQALSVNPATGQTLAAMPWANAQEIEHALSLAASGFKKWKMTSVAQRAQTLRDIGQALRAHAEEMAQCITREMGKPIKQARAEVTKSAALCDWYAEHGPAMLNPEPTLVENQQAVIEYRPLGVILAIMPWNFPLWQVLRGAVPILLAGNSYLLKHAPNVTGCAQMIARILAEAGTPAGVYGWVNANNEGVSQMINDPRIAAVTVTGSVRAGAAIGAQAGAALKKCVLELGGSDPFIVLNDADLELAVKAAVAGRYQNTGQVCAAAKRFIVEEGIAQAFTDRFVAAAAALKMGDPLVEENDLGPMARFDLRDELHQQVQASVAEGARLLLGGEKIAGEGNYYAATVLADVTPDMTAFRQELFGPVAAITVAKDAAHALALANDSEFGLSATIFTADDTLAAEMAARLECGGVFINGYSASAARVAFGGVKKSGFGRELSHFGLHEFCNVQTVWKNRV,seq_96d658de601d4d28,propanal +fold1_MD_idx003981,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MTMMTATQALSVNPATGQTLAAMPWANAQEIEHALSLAASGFKKWKMTSVAQRAQTLRDIGQALRAHAEEMAQCITREMGKPIKQARAEVTKSAALCDWYAEHGPAMLNPEPTLVENQQAVIEYRPLGVILAIMPWNFPLWQVLRGAVPILLAGNSYLLAHAPNVTGCAQMIARILAEAGTPAGVYGWVNANNEGVSQMINDPRIAAVTVTGSVRAGAAIGAQAGAALKKCVLELGGSDPFIVLNDADLELAVKAAVAGRYQNTGQVCAAAKRFIVEEGIAQAFTDRFVAAAAALKMGDPLVEENDLGPMARFDLRDELHQQVQASVAEGARLLLGGEKIAGEGNYYAATVLADVTPDMTAFRQELFGPVAAITVAKDAAHALALANDSEFGLSATIFTADDTLAAEMAARLECGGVFINGYSASDARVAFGGVKKSGFGRELSHFGLHEFCNVQTVWKNRV,seq_f086f27f6b51e20a,propanal +fold1_WT_idx003982,test,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MSENLQLSAEEMRQLGYQAVDLIIDHMNHLKSKPVSETIDSDILRNKLTESIPENGSDPKELLHFLNRNVFNQITHVDHPHFLAFVPGPNNYVGVVADFLASGFNVFPTAWIAGAGAEQIELTTINWLKSMLGFPDSAEGLFVSGGSMANLTALTVARQAKLNNDIENAVVYFSDQTHFSVDRALKVLGFKHHQICRIETDEHLRISVSALKKQIKEDRTKGKKPFCVIANAGTTNCGAVDSLNELADLCNDEDVWLHADGSYGAPAILSEKGSAMLQGIHRADSLTLDPHKWLFQPYDVGCVLIRNSQYLSKTFRMMPEYIKDSETNVEGEINFGECGIELSRRFRALKVWLSFKVFGVAAFRQAIDHGIMLAEQVEAFLGKAKDWEVVTPAQLGIVTFRYIPSELASTDTINEINKKLVKEITHRGFAMLSTTELKEKVVIRLCSINPRTTTEEMLQIMMKIKALAEEVSISYPCVAE,seq_1c2904906609aae6,nad+ +fold1_MD_idx003984,test,O=CCCC(=O)O,MTMMTATQALSVNPATGQTLAAMPWANAQEIEHALSLAASGFKKWKMTSVAQRAQTLRDIGQALRAHAEEMAQCITREMGKPIKQARAEVTKSAALCDWYAEHGPAMLNPEPTLVENQQAVIEYRPLGVILAIMPWNAPLWQVLRGAVPILLAGNSYLLKHAPNVTGCAQMIARILAEAGTPAGVYGWVNANNEGVSQMINDPRIAAVTVTGSVRAGAAIGAQAGAALKKCVLELGGSDPFIVLNDADLELAVKAAVAGRYQNTGQVCAAAKRFIVEEGIAQAFTDRFVAAAAALKMGDPLVEENDLGPMARFDLRDELHQQVQASVAEGARLLLGGEKIAGEGNYYAATVLADVTPDMTAFRQELFGPVAAITVAKDAAHALALANDSEFGLSATIFTADDTLAAEMAARLECGGVFINGYSASDARVAFGGVKKSGFGRELSHFGLHEFCNVQTVWKNRV,seq_269d69a708f6d2a0,nad+ +fold1_WT_idx003988,test,C[C@@](O)(CCOP(=O)(O)OP(=O)(O)O)CC(=O)O,MTVYTASVTAPVNIATLKYWGKRDTKLNLPTNSSISVTLSQDDLRTLTSAATAPEFERDTLWLNGEPHSIDNERTQNCLRDLRQLRKEMESKDASLPTLSQWKLHIVSENNFPTAAGLASSAAGFAALVSAIAKLYQLPQSTSEISRIARKGSGSACRSLFGGYVAWEMGKAEDGHDSMAVQIADSSDWPQMKACVLVVSDIKKDVSSTQGMQLTVATSELFKERIEHVVPKRFEVMRKAIVEKDFATFAKETMMDSNSFHATCLDSFPPIFYMNDTSKRIISWCHTINQFYGETIVAYTFDAGPNAVLYYLAENESKLFAFIYKLFGSVPGWDKKFTTEQLEAFNHQFESSNFTARELDLELQKDVARVILTQVGSGPQETNESLIDAKTGLPKE,seq_eef6f0e7d2e103fc,nad+ +fold1_MD_idx003992,test,O=CCCO,MANVTYTDTQLLIDGEWVDAASGKTIDVVNPATGKPIGRVAHAGIADLDRALAAAQSGFEAWRKVPAHERAATMRKAAALVRERADAIAQLMTQEQGKPLTEARVEVLSAADIIEWFADEGRRVYGRIVPPRNLGAQQTVVKEPVGPVAAFTPWNFPVNQVVRKLSAALATGCSFLVKAPEETPASPAALLRAFVDAGVPAGVIGLVYGDPAEISSYLIPHPVIRKVTFTGSTPVGKQLASLAGLHMKRATMELGGHAPVIVAEDADVALAVAAAGGAKFRNAGQVCISPTRFLVHNSIRDEFTRALVKHAEGLKVGNGLEEGTTLGALANPRQLTRMASVIDNARKVGASIETGGERIGSEGNFFAPTVIANVPLDADVFNNEPFGPVAAIRGFDKLEEAIAEANRLPFGLAGYAFTRSFANVHLLTQRLEVGMLWINQPPEAWPEMPFGGVKDSGYGSEGGPEALEPYLVTKSVTVMAV,seq_f56790002c4efb5f,nad+ +fold1_MD_idx004011,test,O=CCP(=O)(O)O,MTNAEVTIAVRHEPMRIAGRLVDTDDRVEVRYPWNDTVVGTVPAGRAEHAREAFAIAAAYQPKLTRYERQKILLATAEALAARKEEISDVITLELGISKADSLYEVGRAFDVFTLAGQMCIRDDGEIFSCDLTPHGKARKIFTMREPLTAISAITPFNHPLNMVAHKVAPAIATNNCVVVKPTELTPMTALLLADILYEAGLPPEMLSVVTGWPADIGMEMITNPHVDLVTFTGSVPVGKLIAANAHYKRQVLELGGNDPLIILNDLSDDDLARAADLAVAGATKNSGQRCTAVKRILCQESVADRFVPLVLERAKRLRFGDPMDRSTDLGTVIHEKAAALFEERVMRAAEEGADILYHPGRSGALLPPIVVDRVPHQSDLVLEATFGPIIPIVRVPDDDDATITLSNSTAFGLSSGVCTNDYRRMQKYIAGLKVGTVNIWEVPGYRIEMSPFGGIKDSGNGYKEGVIEAMKSFTNVKTFSLPWP,seq_69ede50bdafd0194,propanal +fold1_WT_idx004015,test,CCCCC(=O)C(=O)[O-],MASVHGTTYELLRRQGIDTVFGNPGSNELPFLKDFPEDFRYILALQEACVVGIADGYAQASRKPAFINLHSAAGTGNAMGALSNAWNSHSPLIVTAGQQTRAMIGVEALLTNVDAANLPRPLVKWSYEPASAAEVPHAMSRAIHMASMAPQGPVYLSVPYDDWDKDADPQSHHLFDRHVSSSVRLNDQDLDILVKALNSASNPAIVLGPDVDAANANADCVMLAERLKAPVWVAPSAPRCPFPTRHPCFRGLMPAGIAAISQLLEGHDVVLVIGAPVFRYHQYDPGQYLKPGTRLISVTCDPLEAARAPMGDAIVADIGAMASALANLVEESSRQLPTAAPEPAKVDQDAGRLHPETVFDTLNDMAPENAIYLNESTSTTAQMWQRLNMRNPGSYYFCAAGGLGFALPAAIGVQLAEPERQVIAVIGDGSANYSISALWTAAQYNIPTIFVIMNNGTYGALRWFAGVLEAENVPGLDVPGIDFRALAKGYGVQALKADNLEQLKGSLQEALSAKGPVLIEVSTVSPVK,seq_c23719656edccc45,acetaldehyde +fold1_WT_idx004027,test,CC(C)C=O,MEKSMVFHVLLVLQLCVHLQSEVQSLATPSEHDFSYSKSVVNATDLPQEEVYDYIVVGGGTAGCPLAATLSLNYSVLVLERGSFPTSYPNVLTQDGFIYNLQQEDDGETPVQRVMSEDGIPTVRGRILGGTSIINAGVYARASISFFSQSGVEWDMDLVNATYEWIEDTIVYKPNAFAWQTVTQQAFLEAGVLPDNGFSLDHVLGTRITGSTFDNNGTRHAADELLNKGDLDNLRVAVHANVEKILISSTFESNLSARGVIFKDSNGTSHRAYVRNQGEVILSAGTMGTPQLLLLSGVGPESYLSSLGIPVVIDHPYVGHFLYDNPRNFINILPPNPVEGSIVTALGIRNNFWQCSISGGPLTVPPYSFFPSQSYPLPNSTFVHIPNKVPGPLSHGFLTLNSSNDVTVGPNVIFNYYSNATDLAHCVSGMKQFGDLLRTDAFEPYKTQDLPGVEGFTFLGVPFPNNQTYDALETFCNDSLASYWHYHGGCIVGKVVDGGLRVRGIDALRVVDSSTFPVTPASHPTGFYLMLGRYMGLQILQERSPWAGISSA,seq_8a1630fc3fac05f0,p-nitrophenyl acetate +fold1_MD_idx004028,test,CCCCCC=O,MAAKKVFGSAEASNLVTELRRSFDDGVTRGYEWRVTQLKKLMIICDNHEPEIVAALRDDLGKPELESSVYEVSLLRNSIKLALKQLKNWMAPEKAKTSLTTFPASAEIVSEPLGVVLVISAWNYPFLLSIDPVIGAISAGNAVVLKPSTLAPASSALLTKLLEQYLDPSAVRVVEGARTETSALLEQKWDKIFYTGSSKVGRVIMAAAAKHLTPVVLELGGKSPVVVDSDTDLKVTVRRIIVGKWGCNNGQACVSPDYILTTKEYAPKLIDAMKLELEKFYGKNPIESKDMSRIVNSNHFDRLSKLLDEKEVSDKIVYGGEKDRENLKIAPTILLDVPLDSLIMSEEIFGPLLPILTLNNLEESFDVIRSRPKPLAAYLFTHNKKLKERFAATVSAGGIVVNDIAVHLALHTLPFGGVGESGMGAYHGKFSFDAFSHKKAVLYRSLFGDSAVRYPPYSRGKLRLLKALVDSNIFDLFKVLLGLA,seq_c085cfbd81061ba3,acetaldehyde +fold1_WT_idx004028,test,CC(C)(C)C=O,MEKSMVFHVLLVLQLCVHLQSEVQSLATPSEHDFSYSKSVVNATDLPQEEVYDYIVVGGGTAGCPLAATLSLNYSVLVLERGSFPTSYPNVLTQDGFIYNLQQEDDGETPVQRVMSEDGIPTVRGRILGGTSIINAGVYARASISFFSQSGVEWDMDLVNATYEWIEDTIVYKPNAFAWQTVTQQAFLEAGVLPDNGFSLDHVLGTRITGSTFDNNGTRHAADELLNKGDLDNLRVAVHANVEKILISSTFESNLSARGVIFKDSNGTSHRAYVRNQGEVILSAGTMGTPQLLLLSGVGPESYLSSLGIPVVIDHPYVGHFLYDNPRNFINILPPNPVEGSIVTALGIRNNFWQCSISGGPLTVPPYSFFPSQSYPLPNSTFVHIPNKVPGPLSHGFLTLNSSNDVTVGPNVIFNYYSNATDLAHCVSGMKQFGDLLRTDAFEPYKTQDLPGVEGFTFLGVPFPNNQTYDALETFCNDSLASYWHYHGGCIVGKVVDGGLRVRGIDALRVVDSSTFPVTPASHPTGFYLMLGRYMGLQILQERSPWAGISSA,seq_8a1630fc3fac05f0,acetaldehyde +fold1_MD_idx004035,test,N/C(=C/C=C\C=O)C(=O)O,MAGTNALLMLENFIDGKFLPCSSYIDSYDPSTGEVYCRVPNSGKDEIEAAVKAAREAFPSWSSRSPQERSRVLNQVADLLEQSLEEFAQAESKDQGKTLALARTMDIPASVQNFRFFASSSLHHTSECTQMDHLGCMHYTVRAPVGVAGLISPWNLPLYLLTWKIAPAMAAGNTVIAKPSELTSVTAWMLCKLLDKAGVPPGVVNIVFGTGPRVGEALVSHPEVPLISFTGSQPTAERITQLSAPHCKKLSLELGGKNPAIIFEDANLDECIPATVRSSFANQGEICLCTSRIFVQKSIYSEFLKRFVEATRKWKVGIPSDPLVSIGALISKAHLEKVRSYVKRALAEGAQIWCGEGVDKLSLPARNQAGYFMLPTVITDIKDESCCMTEEIFGPVTCVVPFDSEEEVIERANNVKYGLAATVWSSNVGRVHRVAKKLQSGLVWTNCWLIRELNLPFGGMKSSGIGREGAKDSYDFFTEIKTITVKH,seq_d9c7066067051b0a,formaldehyde +fold1_WT_idx004035,test,[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+3],MSKIFDFVKPGVITGDDVQKVFQVAKENNFALPAVNCVGTDSINAVLETAAKVKAPVIVQFSNGGASFIAGKGVKSDVPQGAAILGAISGAHHVHQMAEHYGVPVILHTDHCAKKLLPWIDGLLDAGEKHFAATGKPLFSSHMIDLSEESLQENIEICSKYLERMSKIGMTLEIELGCTGGEEDGVDNSHMDASALYTQPEDVDYAYTELSKISPRFTIAASFGNVHGVYKPGNVVLTPTILRDSQEYVSKKHNLPHNSLNFVFHGGSGSTAQEIKDSVSYGVVKMNIDTDTQWATWEGVLNYYKANEAYLQGQLGNPKGEDQPNKKYYDPRVWLRAGQTSMIARLEKAFQELNAIDVL,seq_b8ec45ab5e9571df,formaldehyde +fold1_WT_idx004036,test,O=P(O)(O)OC[C@H]1OC(O)(COP(=O)(O)O)[C@@H](O)[C@H]1O,MPLCTLRQMLGEARKHKYGVGAFNVNNMEQIQGIMKAVVQLKSPVILQCSRGALKYSDMIYLKKLCEAALEKHPDIPICIHLDHGDTLESVKMAIDLGFSSVMIDASHHPFDENVRITKEVVAYAHARGVSVEAELGTLGGIEEDVQNTVQLTEPQDAKKFVELTGVDALAVAIGTSHGAYKFKSESDIRLAIDRVKTISDLTGIPLVMHGSSSVPKDVKDMINKYGGKMPDAVGVPIESIVHAIGEGVCKINVDSDSRMAMTGAIRKVFVEHPEKFDPRDYLGPGRDAITEMLIPKIKAFGSAGHAGDYKVVSLEEAKAWYK,seq_39b51ba5deada740,acetaldehyde +fold1_MD_idx004038,test,COc1cc(C=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)O)ccc1O,MPAAAPAPTAANTTSSGSGQTVCVTGAGGFIASWIVKLLLERGYTVRGTVRNPDDSKNSHLKEWEGAEERLTLHKVDLLDLESVKAVINGCDGIIHTASPVTDNPEEMVEPAVNGAKNVIIAAAEAKVRRVVFTSSIGAVYMDPSRNIDEVVDESCWSNLEYCKNTKNWYCYGKAVAEQAAWDEAKARGVDLVVVNPVLVLGPLLQSTMNASTIHILKYLTGSAKTYANATQAYVHVKDVALAHVLVYEIPSASGRYLCSESSLHRGELVEILAKYFPEYPIPTKCSDEKNPRAKAYTFSNKRLKDLGLEFTPVHQCLYDTVKSLQDKGHLPLPTK,seq_5f6f286f1bdc1afb,butanal +fold1_WT_idx004041,test,O=C[C@H](O)COP(=O)(O)O,MPLVSMTEMLNKAKAEGYAVGQFNLNNLEFTQAILLAAEEEKSPVILGVSEGAGRYMGGFKTVVNMVKGLMEDYKITVPVAIHLDHGSSFEKCKEVIDAGFTSVMIDASHHPFEENVEVTKKVVEYAHARGVSVEAELGTVGGQEDDVIADGVIYADPKECEELVKRTGIDCLAPALGSVHGPYKGEPNLGFKEMEEIGRITGVPLVLHGGTGIPTKDIQRAISLGTAKINVNTENQIASAKKVREVLAENPNMYDPRKYLGPARDAIKETVIGKMREFGSSGKA,seq_c9bfbb42787047a7,nadp+ +fold1_WT_idx004043,test,O=CC[C@H](O)[C@H](O)CO,MTDLKASSLRALKLMDLTTLNDDDTDEKVIALCHQAKTPVGNTAAICIYPRFIPIARKTLKEQGTPEIRIATVTNFPHGNDDIDIALAETRAAIAYGADEVDVVFPYRALMAGNEQVGFDLVKACKEACAAANVLLKVIIETGELKDEALIRKASEISIKAGADFIKTSTGKVAVNATPESARIMMEVIRDMGVEKTVGFKPAGGVRTAEDAQKYLAIADELFGADWADARHYRFGASSLLASLLKALGHGDGKSASSY,seq_9656e8377ce0c37f,feruloyl-coa +fold1_WT_idx004050,test,Cc1ccc(C=O)c(C)c1,MVSAHFILIHTICHGAWLWYKLIPLLQSAGHNATAIDLVASGIDPRQLEQIGTWEQYSEPLFTLIESIPEGKKVILVGESGGGINIALAAEKYPEKVSALVFHNALMPDIDHSPAFVYKKFSEVFTDWKDSIFSNYTYGNDTVTAVELGDRTLAENIFSNSPIEDVELAKHLVRKGSFFEQDLDTLPNFTSEGYGSIRRVYVYGEEDQIFSRDFQLWQINNYKPDKVYCVPSADHKIQISKVNELAQILQEVANSASDLLAVA,seq_824f157ef6cf96e9,sinapoyl-coa +fold1_MD_idx004055,test,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)/C=C/c1ccc(O)c(O)c1,MPVDASSLSGQGQTICVTGAGGFIASWMVKLLLDKGYTVRGTARNPADPKNSHLRELEGAQERLTLCKADLLDYESLKEAIQGCDGVFHTASPVTDDPEEMVEPAVNGTKNVIIAAAEAKVRRVVFTSSIGAVYMDPNKGPDVVIDESCWSDLEYCKNTKNWYCYGKAVAEQAAWDMAKEKGVDLVVVNPVLVLGPLLQPTVNASIVHILKYLTGSAKTYANSVQAYVHVRDVALAHILVFETPSASGRYLCSESVLHRGEVVEILAKFLPEYPIPTKCSDEKNPRKQPYKFSSQKLRDLGFEFTPVKQCLYETVKSLQERGHLPIPKQAAEESVKIQ,seq_227a9e98e4bb364c,nadph +fold1_WT_idx004059,test,O=C[C@@H](O)CO,MAPPSLPCGIYAPTMTFFHPESEDIDIPTIKHHAQRLAKAGLAGLVVMGSNGEAVHCTRDEKIAVLSATREALDAAGFQSVPVLFGATEGSVRGTIELCKLAAAAGAAAALVLPPSYYRAQTDEASIEAYFVAVADASPIPLVLYNYPGAVSGIDMDSDLLIRLAQHKNIVGTKFTCGNTGKLTRVALATDAKTPFRDGSGYMAFGGMCDFTLQTLVSGGSGIIAGGANVMPKLCVKVWDSYSQGNRDEAEKLQKVLSRGDWPLTKAAIAGTKSAIQTYYGYGGYPRRPLKRLEQARVSAIEEGIREAMEIEKTL,seq_9478c1a7a64c45e4,decanal +fold1_MD_idx004060,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MTIRVGINGFGRIGRNFFRAVLERSDDLEVVAVNGTKDNKTLSTLLKFDSIMGRLGQEVEYDDDSITVGGKRIAVYAERDPKNLDWAAHNVDIVIESTGFFTDANAAKAHIEAGAKKVIISAPASNEDATFVYGVNHESYDPENHNVISGASCTTNCLAPMAKVLNDKFGIENGLMTTVHAYTGDQRLHDAPHRDLRRARAAAVNIVPTSTGAAKAVALVLPELKGKLDGYALRVPVITGSATDLTFNTKSEVTVESINAAIKEAAVGEFGETLAYSEEPLVSTDIVHDSHGSIFDAGLTKVSGNTVKVVSWYDNEWGYTCQLLRLTELVASKL,seq_ae7ef001740dbebc,nad+ +fold1_MD_idx004061,test,O=Cc1ccccc1O,MKTQLIINNKFVDSESTNTFERYNQTLGEVVTSAAAASVADANNAAEVAQEAFKSWSKTGPTERRNVLLKAADILESKTAEFIDVMAKEVGSSGLWAGFNVMLAANVFREAASLATQIQGETIPTDKPGTLSMTIREPVGVILSIAPWNGPIVLAARAIAYPIVCGNSVVFKASAVSPKTHSLVVEAVIEAGLPAGVLNLLSNKPEDGESIVNALIEHKAVRRINFTGSTHVGRIIAQKAGYHLKRCLLELGGKSPQVILDDANLKEAAKAATFGSFLYQGQICMTTGRIIVDESVADEFGEIFAKLASKLPVGNPCDNNDCIVGPVVTQSSAERLNGYIDDALSKGAKLITGGKANGTVMKPTILDHVTSDMEIYHEESFGPLICMVRVKNADEALHTANDTPYGLSAAVFGKDVNRALQMAKDINAGHCHVNGTTVQNDAQAPYGGTKDSGWGRFDGRAVIDEFTELKWITIEPIVQDYPF,seq_e14a223721336889,nadph +fold1_WT_idx004068,test,O=CC(=O)O,MSFRLQPAPPARPNRCQLFGPGSRPALFEKMAASAADVINLDLEDSVAPDDKAQARANIIEAINGLDWGRKYLSVRINGLDTPFWYRDVVDLLEQAGDRLDQIMIPKVGCAADVYAVDALVTAIERAKGRTKPLSFEVIIESAAGIAHVEEIAASSPRLQAMSLGAADFAASMGMQTTGIGGTQENYYMLHDGQKHWSDPWHWAQAAIVAACRTHGILPVDGPFGDFSDDEGFRAQARRSATLGMVGKWAIHPKQVALANEVFTPSETAVTEAREILAAMDAAKARGEGATVYKGRLVDIASIKQAEVIVRQAEMISA,seq_b9709bb1d17929c4,propanal +fold1_MD_idx004070,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MAFPIPARQLFIDGEWREPIKKNRIPVINPSTEEIIGDIPAATAEDVEVAVVAARRAFRRNNWSATSGAHRATYLRAIAAKITEKKDHFVKLETIDSGKPFDEAVLDIDDVASCFEYFAGQAEALDGKQKAPVTLPMERFKSHVLRQPLGVVGLISPWNYPLLMATWKIAPALAAGCTAVLKPSELASVTCLEFGEVCNEVGLPPGVLNILTGLGPDAGAPLVSHPDVDKIAFTGSSATGSKVMASAAQLVKPVTLELGGKSPIVVFEDVDIDKVVEWTIFGCFWTNGQICSATSRLLVHESIAAEFVDKLVKWTKNIKISDPFEEGCRLGPVISKGQYDKIMKFISTAKSEGATILYGGSRPEHLKKGYYIEPTIVTDISTSMQIWKEEVFGPVLCVKTFSSEDEAIALANDTEYGLAAAVFSNDLERCERITKALEVGCVWVNCSQPCFVQAPWGGIKRSGFGRELGEWGIQNYLNIKQVTQDISDEPWGWYKSP,seq_cab641bcd5b621b9,coenzyme a +fold1_MD_idx004072,test,C[N+](C)(C)CC=O,MAFPIPARQLFIDGEWREPIKKNRIPVINPSTEEIIGDIPAATAEDVEVAVVAARRAFRRNNWSATSGAHRATYLRAIAAKITEKKDHFVKLETIDSGKPFDEAVLDIDDVASCFEYFAGQAEALDGKQKAPVTLPMERFKSHVLRQPLGVVGLISPWNYPLLMATWKIAPALAAGCTAVLKPSELASVTCLEFGEVCNEVGLPPGVLNILTGLGPDAGAPLVSHPDVDKIAFTGSSATGSKVMASAAQLVKPVTLELGGKSPIVVFEDVDIDKVVEWTIFGCFWTNGQICSATSRLLVHESIAAEFVDKLVKWTKNIKISDPFEEGCRLGPVISKGQYDKIMKFISTAKSEGATILYGGSRPEHLKKGYYIEPTIVTDISTSMQIWKEEVFGPVLCVKTFSSEDEAIALANDTEYGLAAAVFSNDLERCERITKALEVGTVWVNCSQPCFVQAPWGGIKRSGFGRELGEWGIQNYLNIKQVTQDISDEPWGWYKSP,seq_c4aa93f29553f4e9,propanal +fold1_MD_idx004086,test,N[C@@H](CCC=O)C(=O)O,MSRLLSRQHLAAVRRSAPFACVSRWLHTPSFATVSPQEVSGSSPAEVQNFVQGSWTASANWNWIVDPLNGDKFIKVAEVQGTEIKSFMESLSKCPKHGLHNPLKAPERYLMYGDISAKAAHMLGQPTVLDFFAKLIQRVSPKSYQQALAEVQVSQKFLENFCGDQVRFLARSFAVPGNHLGQRSNGYRWPYGPVAIITPFNFPLAIPLLQLMGALYMGNKPVLKVDSKVSIVMEQMIRLLHDCGLPAEDMDFINSDGAVMNKLLLEANPKMTLFTGSSRVAEKLAADLKGRVKLEDAGFDWKILGPDVQEVDYVAWVCDQDAYACSGQKCSAQSVLFMHKNWSSSGLLEKMKKLSERRKLEDLTIGPVLTVTTEAMIEHMNNLLKIRGSKVLFGGEPLANHSIPKIYGAMKPTAVFVPLEEILKSGNFELVTKEIFGPFQVVTEYSEDQLELVLEACERMNAHLTAAIVSNDPLFLQDVLGRSVNGTTYAGIRARTTGAPQNHWFGPAGDPRGAGIGTPEAIKLVWSCHREIIYDVGPVPESWALPSAT,seq_13d1235f17686a69,o2 +fold1_MD_idx004087,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSRLLSRQHLAAVRRSAPFACVSRWLHTPSFATVSPQEVSGSSPAEVQNFVQGSWTASANWNWIVDPLNGDKFIKVAEVQGTEIKSFMESLSKCPKHGLHNPLKAPERYLMYGDISAKAAHMLGQPTVLDFFAKLIQRVSPKSYQQALAEVQVSQKFLENFCGDQVRFLARSFAVPGNHLGQRSNGYRWPYGPVAIITPFNFPLEIPLLQLMGALYMGNKPVLKVASKVSIVMEQMIRLLHDCGLPAEDMDFINSDGAVMNKLLLEANPKMTLFTGSSRVAEKLAADLKGRVKLEDAGFDWKILGPDVQEVDYVAWVCDQDAYACSGQKCSAQSVLFMHKNWSSSGLLEKMKKLSERRKLEDLTIGPVLTVTTEAMIEHMNNLLKIRGSKVLFGGEPLANHSIPKIYGAMKPTAVFVPLEEILKSGNFELVTKEIFGPFQVVTEYSEDQLELVLEACERMNAHLTAAIVSNDPLFLQDVLGRSVNGTTYAGIRARTTGAPQNHWFGPAGDPRGAGIGTPEAIKLVWSCHREIIYDVGPVPESWALPSAT,seq_8cce55deb82c1556,oxalate +fold1_MD_idx004091,test,N[C@@H](CCC=O)C(=O)O,MSRLLSRQHLAAVRRSAPFACVSRWLHTPSFATVSPQEVSGSSPAEVQNFVQGSWTASANWNWIVDPLNGDKFIKVAEVQGTEIKSFMESLSKCPKHGLHNPLKAPERYLMYGDISAKAAHMLGQPTVLDFFAKLIQRVSPKSYQQALAEVQVSQKFLENFCGDQVRFLARSFAVPGNHLGQRSNGYRWPYGPVAIITPFNFPLEIPLLQLMGALYMGNKPVLKVDSKVSIVMEQMIRLLHDCGLPAEDMDFINSDGAVMNKLLLEANPKMTLFTGSSRVAEKLAADLKGRVKLEDAGFDWKILGPDVQEVDYVAWVCDQDAYACSGQKCAAQSVLFMHKNWSSSGLLEKMKKLSERRKLEDLTIGPVLTVTTEAMIEHMNNLLKIRGSKVLFGGEPLANHSIPKIYGAMKPTAVFVPLEEILKSGNFELVTKEIFGPFQVVTEYSEDQLELVLEACERMNAHLTAAIVSNDPLFLQDVLGRSVNGTTYAGIRARTTGAPQNHWFGPAGDPRGAGIGTPEAIKLVWSCHREIIYDVGPVPESWALPSAT,seq_9a8ea916ae36ea11,pyruvate +fold1_MD_idx004104,test,CC(=O)C(=O)[O-],MSERFPNDVDPIETRDWLQAIESVIREEGVERAQYLIDQLLAEARKGGVNVAAGTGISNYINTIPVEEQPEYPGNLELERRIRSAIRWNAIMTVLRASKKDLELGGHMASFQSSATIYDVCFNHFFRARNEQDGGDLVYFQGHISPGVYARAFLEGRLTQEQLDNFRQEVHGNGLSSYPHPKLMPEFWQFPTVSMGLGPIGAIYQAKFLKYLEHRGLKDTSKQTVYAFLGDGEMDEPESKGAITIATREKLDNLVFVINCNLQRLDGPVTGNGKIINELEGIFEGAGWNVIKVMWGSRWDELLRKDTSGKLIQLMNETVDGDYQTFKSKDGAYVREHFFGKYPETAALVADWTDEQIWALNRGGHDPKKIYAAFKKAQETKGKATVILAHTIKGYGMGDAAEGKNIAHQVEKMNMDGVRHIRDRFNVPVSDADIEKLPYITFPEGSEEHTYLHAQRQKLHGYLPSRQPNFTEKLELPSLQDFGALLEEQSKEISTTIAFVRALNVMLKNKSIKDRLVPIIADEARTFGMEGLFRQIGIYSPNGQQYTPQDREQVAYYKEDEKGQILQEGINELGAGCSWLAAATSYSTNNLPMIPFYIYYSMFGFQRIGDLCWAAGDQQARGFLIGGTSGRTTLNGEGLQHEDGHSHIQSLTIPNCISYDPAYAYEVAVIMHDGLERMYGEKQENVYYYITTLNENYHMPAMPEGAEEGIRKGIYKLETIEGSKGKVQLLGSGSILRHVREAAEILAKDYGVGSDVYSVTSFTELARDGQDCERWNMLHPLETPRVPYIAQVMNDAPAVASTDYMKLFAEQVRTYVPADDYRVLGTDGFGRSDSRENLRHHFEVDASYVVVAALGELAKRGEIDKKVVADAIAKFNIDADKVNPRLA,seq_4ceaf1bdb67b36af,nad+ +fold1_WT_idx004111,test,CCCCCCC/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MGSPLRFDGRVVLVTGAGAGLGRAYALAFAERGALVVVNDLGGDFKGVGKGSLAADKVVEEIRRRGGKAVANYDSVEEGEKVVKTALDAFGRIDVVVNNAGILRDRSFARISDEDWDIIHRVHLRGSFQVTRAAWEHMKKQKYGRIIMTSSASGIYGNFGQANYSAAKLGLLGLANSLAIEGRKSNIHCNTIAPNAGSRMTQTVMPEDLVEALKPEYVAPLVLWLCHESCEENGGLFEVGAGWIGKLRWERTLGAIVRQKNHPMTPEAVKANWKKICDFENASKPQSIQESTGSIIEVLSKIDSEGGVSANHTSRATSTATSGFAGAIGQKLPPFSYAYTELEAIMYALGVGASIKDPKDLKFIYEGSSDFSCLPTFGVIIGQKSMMGGGLAEIPGLSINFAKVLHGEQYLELYKPLPRAGKLKCEAVVADVLDKGSGVVIIMDVYSYSEKELICHNQFSLFLVGSGGFGGKRTSDKVKVAVAIPNRPPDAVLTDTTSLNQAALYRLSGDWNPLHIDPNFASLAGFDKPILHGLCTFGFSARRVLQQFADNDVSRFKAIKARFAKPVYPGQTLQTEMWKEGNRIHFQTKVQETGDIVISNAYVDLAPTSGTSAKTPSEGGKLQSTFVFEEIGRRLKDIGPEVVKKVNAVFEWHITKGGNIGAKWTIDLKSGSGKVYQGPAKGAADTTIILSDEDFMEVVLGKLDPQKAFFSGRLKARGNIMLSQKLQMILKDYAKL,seq_8b7034761f6000ed,phosphonate +fold1_MD_idx004127,test,O=P(=O)[O-],MLPKLVITHRVHDEILQLLAPHCELMTNQTDSTLTREEILRRCRDAQAMMAFNPDRVDADFLQACPELRVVGCALKGFDNFDVDACTARGVWLTFVPDLLTVPTAELAIGLAVGLGRHLRAADAFVRSGEFQGWQPQFYGTGLDNATVGILGMGAIGLAMADRLQGWGATLQYHEAKALDTQTEQRLGLRQVACSELFASSDFILLALPLNADTQHLVNAELLALVRPGALLVNPCRGSVVDEAAVLAALERGQLGGYAADVFEMEDWARADRPRLIDPALLAHPNTLFTPHIGSAVRAVRLEIERCAAQNIIQVLAGARPINAANRLPKAEPAAC,seq_4ca24cfbfe4b3428,prephenate +fold1_MD_idx004135,test,N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O,MFLLTPVLVAVVCILVVWVFKNADRNLEKKKEEAQVQPWVDEDLKDSTEDLQVEEDAEEWQEAEESVEHIPFSHTRYPEQEMRMRSQEFYELLNKRRSVRFISSEHVPMEVIENVIKAAGTAPSGAHTEPWTFVVVKDPDMKHKIREIIEEEEEINFMKRMGKRWVTDLKKLRTNWIKEYLDTAPVLILIFKQVHGFAANGKKKVHYYNEISVSIACGLLLAALQNAGLVTVTTTPLNCGPRLRVLLGRPSHEKLLVLLPVGYPSRDATVPDLKRKALDQIMVTV,seq_46a6406508ed383d,nadp+ +fold1_WT_idx004143,test,N[C@@H](CO)C(=O)O,MRIVVNLKPEEIPKHWYNVLADLPFKLDPPLDPETKQPISPEKLSVIFPMSLIEQEVSEERFIEIPEPVLKEYAVYRPTPLIRATFLEEYLQTPARIYYKYEGVSPTGSHKPNTAIAQAYYNKIEGVKRLVTETGAGQWGSALSYAGAKFGLEVKVFMVKVSYQQKPMRKYMMNLFGGKVTPSPSEETNFGRKILSEDPDNPGSLGIAISEALEVAVSDPNTKYSLGSVLNHVLLHQTVIGLEIKKQLELIGEKPDILLGCHGGGSNFGGTILPFVPDKLSGRDIRFVACEPAACPSLTKGNYDYDFGDTAGLTPLLKMYTLGKDFIPPKIHAGGLRYHGSAPIIARLVKEGLVEAQAFDQDETFEAAKIFAKLEGIIPAPESAHAIAGAIREAKKAKEEGKERVIVFTLSGHGLLDLTAYV,seq_2e5314ad372c32a5,nadp+ +fold1_MD_idx004146,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MAILSSMFNPSPPQGFCKKNIIKILKSLSMQNVLIVGVGFMGGSFAKSLRRSGFKGKIYGYDINPESISKAVDLGIIDEGTTSIAKVEDFSPDFVMLSSPVRTFREIAKKLSYILSEDATVTDQGSVKGKLVYDLENILGKRFVGGHPIAGTEKSGVEYSLDNLYEGKKVILTPTKKTDKKRLKLVKRVWEDVGGVVEYMSPELHDYVFGVVSHLPNAVAFALVDTLIHMSTPEVDLFKYPGGGFKDFTRIAKSDPIMWRDIFLENKENVMKAIEGFEKSLNHLKELIVREAEEELVEYLKEVKIKRMEID,seq_62cc9da453697c04,"trans-1,2-dihydrobenzene-1,2-diol" +fold1_WT_idx004157,test,O=C([O-])/C=C\C(=O)[O-],MTLVEKILSKKVGYEVCAGDSIEVEVDLAMTHDGTTPLAYKALKEMSDSVWNPDKIVVAFDHNVPPNTVKAAEMQKLALEFVKRFGIKNFHKGGEGICHQILAENYVLPNMFVAGGDSHTCTHGAFGAFATGFGATDMAYIYATGETWIKVPKTIRVDIVGKNENVSAKDIVLRVCKEIGRRGATYMAIEYGGEVVKNMDMDGRLTLCNMAIEMGGKTGVIEADEITYDYLKKERGLSDEDIAKLKKERITVNRDEANYYKEIEIDITDMEEQVAVPHHPDNVKPISDVEGTEINQVFIGSCTNGRLSDLREAAKYLKGREVHKDVKLIVIPASKKVFLQALKEGIIDIFVKAGAMICTPGCGPCLGAHQGVLAEGEICLSTTNRNFKGRMGHINSYIYLASPKIAAISAVKGYITNKLD,seq_7d90278d3ea51288,nadph +fold1_MD_idx004158,test,CC12CCC(C(=O)C1=O)C2(C)C,MALRWGIVSVGLISSDFTAVLQTLPRSEHQVVAVAADDLSRAKEFAQKHDIPKAYGSYEELAKDPNVEVAYVGTQHPQHKAAVMLCLAAGKAVLCEKPMGVNAAEVREMVTEARSRGLFLMEAIWTRFFPASEALRSVLAQGTLGDLRVARAEFGKNLTHVPRAVDWAQAGGALLDLGIYCVQFISMVFGGQKPEKISVMGRRHETGVDDTVTVLLQYPGEVHGSFTCSITAQLSNTASVSGTKGMAQLLNPCWCPTELVVKGEHKEFLLPPVPKNCNFDNGAGMSYEAKHVRECLRKGLKESPVIPLVESELLADILEEVRRAIGVTFPQDKH,seq_54a17e310744e73c,nadph +fold1_MD_idx004159,test,CC12CCC(C(=O)C1=O)C2(C)C,MALRWGIVSVGLISSDFTAVLQTLPRSEHQVVAVAARDLSRAKEFAQKHDIPKAYGSYEELAKDPNVEVAYVGTQHPQQKAAVMLCLAAGKAVLCEKPMGVNAAEVREMVTEARSRGLFLMEAIWTRFFPASEALRSVLAQGTLGDLRVARAEFGKNLTHVPRAVDWAQAGGALLDLGIYCVQFISMVFGGQKPEKISVMGRRHETGVDDTVTVLLQYPGEVHGSFTCSITAQLSNTASVSGTKGMAQLLNPCWCPTELVVKGEHKEFLLPPVPKNCNFDNGAGMSYEAKHVRECLRKGLKESPVIPLVESELLADILEEVRRAIGVTFPQDKH,seq_00dc67146e46450c,dodecenoyl-coa +fold1_MD_idx004172,test,C=CC1=C(C)C(/C=c2\[nH]/c(=C\c3[nH]c(/C=C4\N=C(O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)=NC1=O,MSENFAVATPVRVGIVGTGYAAQRRAEVFRGDRRSQLVSFWGNSEANTAKFADTFGVRPQQSWQALINDPEIDLVLIATINQLHGAIAEAALQAGKHVVLEYPLALTYAMGKKLQQLAREKGKLLHVEHIELLGGVHQAIRQNLGKIGEVFYARYSTIMGQNPAPQRWTYHHQQFGFPLVAALSRISRFTDLFGTVQQVDAQCRFWDQPNPEYFRACLATAYLQFNNGLKAEVIYGAGEVFHQNERIFTLHGDRGTLIFVGETGRLIQGQTETEITVGSRRGLFRQDTEAVLDYLTTGKPLYVDLEASLYALEVADLCAQACGYKVEN,seq_80c15c143f2314f7,nadh +fold1_WT_idx004175,test,N#CN,MSSSEVKANGWTAVPVSAKAIVDSLGKLGDVSSYSVEDIAFPAADKLVAEAQAFVKARLSPETYNHSMRVFYWGTVIARRLLPEQAKDLSPSTWALTCLLHDVGTAEAYFTSTRMSFDIYGGIKAMEVLKVLGSSTDQAEAVAEAIIRHEDVGVDGNITFLGQLIQLATLYDNVGAYDGIDDFGSWVDDTTRNSINTAFPRHGWCSWFACTVRKEESNKPWCHTTHIPQFDKQMEANTLMKPWE,seq_40697c01832b6a9a,acryloyl-coa +fold1_WT_idx004179,test,C/C=C/C=C(/[O-])C(=O)O,MTPQQREEAAQSLYQAMQSGKPIAPLRDTFPDMNVDDAYAIQSINTQRRISLGRRVVGRKIGLTSVVVQQQLGVDEPDFGALFDDMSFGDAETIPLSILHQPKVEAEIGFVLGRDLDTEQPTHQEVLQAVDYVVPALEIVGSRIADWNIKFVDTVADNASSGVYVLGSTPISPRGLDLSLVGMCLSRRGEPVSTGAGAACLGTPLNAVVWLARTMSRLGKPLRAGELILSGALGPMVAVKPGDVFECHINGVGSVRTEFESNQMNGVAA,seq_280afaed51bb0b16,propanoyl-coa +fold1_MD_idx004180,test,O=C1C=CCCC1,MSWWWAGAIGAAKKRLEEDDAQPKHSSVALIVGVTGIIGNSLAEILPLADTPGGPWKVYGVARRTRPAWHEDNPINYVQCDISDPDDSQAKLSPLTDVTHVFYVTWANRSTEQENCEANSKMFRNVLDAVIPNCPNLKHISLQTGRKHYMGPFESVGKIESHDPPYTEDLPRLKYMNFYYDLEDIMLEEVEKKEGLTWSVHRPGNIFGFSPYSMMNLVGTLCVYAAICKHEGKVLRFTGCKAAWDGYSDCSDADLIAEHHIWAAVDPYAKNEAFNVSNGDVFKWKHFWKVLAEQFGVGCGEYEEGVDLKLQDLMKGKEPVWEEIVRENGLTPTKLKDVGIWWFGDVILGNECFLDSMNKSKEHGFLGFRNSKNAFISWIDKAKAYKIVP,seq_26e473a834c250e2,ferricenium hexafluorophosphate +fold1_WT_idx004180,test,[Mg+2],MTPQQREEAAQSLYQAMQSGKPIAPLRDTFPDMNVDDAYAIQSINTQRRISLGRRVVGRKIGLTSVVVQQQLGVDEPDFGALFDDMSFGDAETIPLSILHQPKVEAEIGFVLGRDLDTEQPTHQEVLQAVDYVVPALEIVGSRIADWNIKFVDTVADNASSGVYVLGSTPISPRGLDLSLVGMCLSRRGEPVSTGAGAACLGTPLNAVVWLARTMSRLGKPLRAGELILSGALGPMVAVKPGDVFECHINGVGSVRTEFESNQMNGVAA,seq_280afaed51bb0b16,ferricenium hexafluorophosphate +fold1_MD_idx004190,test,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,MDLSAASHRIPLSDGNSIPIIGLGTYSEPKSTPKGACATSVKVAIDTGYRHIDGAYIYQNEHEVGEAIREKIAEGKVRREDIFYCGKLWATNHVPEMVRPTLERTLRVLQLDYVDLYIIEVPMAFKPGDEIYRRDENGKWLYHKSNLCATWEAMEACKDAGLVKSLGVSNFNRRQLELILNKPGLKHKPVSNQVECHPYFTQPKLLKFCQQHDIVITAYSPLGTSRNPIWVNVSSPPLLKDALLNSLGKRYNKTAAQIVLRFNIQRGVVVIPKSFNLERIKENFQIFDFSLTEEEMKDIEALNKNVRFVELLMWRDHPEYPFHDEY,seq_b085140e730f0fa0,"l-galactono-1,4-lactone" +fold1_WT_idx004195,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MTTKQICFADRCFNFAFGEHVLESVESYIPRDEFDQYIMISDSGVPDSIVHYAAEYFGKLAPVHILRFQGGEEYKTLSTVTNLQERAIALGANRRTAIVAVGGGLTGNVAGVAAGMMFRGIALIHVPTTFLAASDSVLSIKQAVNLTSGKNLVGFYYPPRFVFADTRILSESPPRQVKAGMCELVKNMLILENDNKEFTEDDLNSANVYSPKQLETFINFCISAKMSVLSEDIYEKKKGLIFEYGHTIGHAIELAEQGGITHGEAIAVGMIYAAKIANRMNLMPEHDVSAHYWLLNKIGALQDIPLKSDPDSIFHYLIHDNKRGYIKLDEDNLGMILLSGVGKPAMYNQTLLTPVRKTLIKEVIREGL,seq_38b34d22da7536f6,protoporphyrinogen ix +fold1_WT_idx004204,test,CC(C)=CCC/C(C)=C\COP(=O)(O)OP(=O)(O)O,MSSCINPSTLATSVNGFKCLPLATNRAAIRIMAKNKPVQCLVSTKYDNLTVDRRSANYQPSIWDHDFLQSLNSNYTDETYKRRAEELKGKVKTAIKDVTEPLDQLELIDNLQRLGLAYHFEPEIRNILRNIHNHNKDYNWRKENLYATSLEFRLLRQHGYPVSQEVFSGFKDDKVGFICDDFKGILSLHEASYYSLEGESIMEEAWQFTSKHLKEMMITSNSKEEDVFVAEQAKRALELPLHWKAPMLEARWFIHVYEKREDKNHLLLELAKLEFNTLQAIYQEELKDISGWWKDTGLGEKLSFARNRLVASFLWSMGIAFEPQFAYCRRVLTISIALITVIDDIYDVYGTLDELEIFTDAVARWDINYALKHLPGYMKMCFLALYNFVNEFAYYVLKQQDFDMLLSIKHAWLGLIQAYLVEAKWYHSKYTPKLEEYLENGLVSITGPLIITISYLSGTNPIIKKELEFLESNPDIVHWSSKIFRLQDDLGTSSDEIQRGDVPKSIQCYMHETGASEEVAREHIKDMMRQMWKKVNAYTADKDSPLTRTTAEFLLNLVRMSHFMYLHGDGHGVQNQETIDVGFTLLFQPIPLEDKDMAFTASPGTKG,seq_1eb0d6378ebc10f0,fumarate +fold1_MD_idx004205,test,CCC/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MIVKPMVRNNICLNAHPQGCKKGVEDQIEYTKKRITAEVKAGAKAPKNVLVLGCSNGYGLASRITAAFGYGAATIGVSFEKAGSETKYGTPGWYNNLAFDEAAKREGLYSVTIDGDAFSDEIKAQVIEEAKKKGIKFDLIVYSLASPVRTDPDTGIMHKSVLKPFGKTFTGKTVDPFTGELKEISAEPANDEEAAATVKVMGGEDWERWIKQLSKEGLLEEGCITLAYSYIGPEATQALYRKGTIGKAKEHLEATAHRLNKENPSIRAFVSVNKGAATRASAVIPVIPLYLASLAKVMKEKGNHEGCIEQITRLYAERLYRKDGTIPVDEENRIRIDDWELEEDVQKAVSALMEKVTGENAESLTDLAGYRHDFLASNGFDVEGINYEAEVERFDRI,seq_82dddbfa0f46d1af,fumarate +fold1_MD_idx004210,test,CCC/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MIVKPMVRNNICLNAHPQGCKKGVEDQIEYTKKRITAEVKAGAKAPKNVLVLGCSNGYGLASRITAAFGYGAATIGVSFEKAGSETKYGTPGWYNNLAFDEAAKREGLYSVTIDGDAFSDEIKAQVIEEAKKKGIKFDLIVYSLASPVRTDPDTGIMHKSVLKPFGKTFTGKTVDPFTGELKEISAEPANDEEAAATVKVMGGEDWERWIKQLSKEGLLEEGCITLAYSYIGPEATQALYRKGTIGKAKEHLEATAHRLNKENPSIRAFVSVNKGLVTRASAVIPVIPLYLASLAKVMKEKGNHEGCIEQITRLYAERLYRKDGTIPVDEENRIRIDDWELEEDVQKAVSALMEKVTGENAESLTDLAGYRHDFLASNGFDVEGINYEAEVERFDRI,seq_17fda6e4daddbaed,menadione +fold1_WT_idx004212,test,CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O,MATSTETISSLAQPFVHLENPINSPLVKETIRPRNDTTITPPPTQWSYLCHPRVKEVQDEVDGYFLENWKFPSFKAVRTFLDAKFSEVTCLYFPLALDDRIHFACRLLTVLFLIDDVLEHMSFADGEAYNNRLIPISRGDVLPDRTKPEEFILYDLWESMRAHDAELANEVLEPTFVFMRAQTDRARLSIHELGHYLEYREKDVGKALLSALMRFSMGLRLSADELQDMKALEANCAKQLSVVNDIYSYDKEEEASRTGHKEGAFLCSAVKVLAEESKLGIPATKRVLWSMTREWETVHDEIVAEKIASPDGCSEAAKAYMKGLEYQMSGNEQWSKTTRRYN,seq_a68d8ce157f535eb,l-dihydroorotate +fold1_WT_idx004227,test,N[C@@H](Cc1ccccc1)C(=O)O,MLAMSPPKPAVELDRHIDLDQAHAVASGGARIVLAPPARDRCRASEARLGAVIREARHVYGLTTGFGPLANRLISGENVRTLQANLVHHLASGVGPVLDWTTARAMVLARLVSIAQGASGASEGTIARLIDLLNSELAPAVPSRGTVGASGDLTPLAHMVLCLQGRGDFLDRDGTRLDGAEGLRRGRLQPLDLSHRDALALVNGTSAMTGIALVNAHACRHLGNWAVALTALLAECLRGRTEAWAAALSDLRPHPGQKDAAARLRARVDGSARVVRHVIAERRLDAGDIGTEPEAGQDAYSLRCAPQVLGAGFDTLAWHDRVLTIELNAVTDNPVFPPDGSVPALHGGNFMGQHVALTSDALATAVTVLAGLAERQIARLTDERLNRGLPPFLHRGPAGLNSGFMGAQVTATALLAEMRATGPASIHSISTNAANQDVVSLGTIAARLCREKIDRWAEILAILALCLAQAAELRCGSGLDGVSPAGKKLVQALREQFPPLETDRPLGQEIAALATHLLQQSPV,seq_8ec5b3f334e1fe2a,phenazine methosulfate +fold1_WT_idx004228,test,N[C@@H](Cc1ccc(O)cc1)C(=O)O,MKITGSNLSIYDVADVCMKRATVELDPSQLERVAVAHERTQAWGEAQHPIYGVNTGFGELVPVMIPRQHKRELQENLIRSHAAGGGEPFADDVVRAIMLARLNCLMKGYSGASVETVKLLAEFINRGIHPVIPQQGSLGASGDLSPLSHIALALIGEGTVSFKGQVRKTGDVLREEGLKPLELGFKGGLTLINGTSAMTGAACVALGRAYHLFRLALLATADFVQCLGGSTGPFEERGHLPKNHSGQVIVAREIRKLLAGSQLTSDHQDLMKEMVARSGVGNDVVDTGVYLQDAYTLRAVPQILGPVLDTLDFARKLIEEELNSTNDNPLIFDVPEQTFHGANFHGQYVAMACDYLNIAVTEIGVLAERQLNRLVDPNINGKLPPFLASAHSGLLCGFEGGQYLATSIASENLDLAAPSSIKSLPSNGSNQDVVSMGTTSARKSLRLCENVGTIVSTLIAACNQAGHILGNERFSPPIRELHGELSRSVPLYQDDSPIFELFQTVRAFVGGDGFRAHLVTHLDLAATTASS,seq_56616dcd4a64fddd,3-methylbutanoyl-coa +fold1_WT_idx004240,test,N[C@@H](C(=O)[O-])[C@@H](O)C(=O)O,MQDTLLTLDTPAAVIDLDRMQRNIARMQQRMDAQGVRLRPHVKTSKSVPVAAAQRAAGASGITVSTLKEAEQFFAAGTTDILYAVSMAPHRLPQALQLRRRGCDLKLIVDSVAAAQAIAAFGREQGEAFEVWIEIDTDGHRSGVGADDTPLLLAIGRTLHDGGMRLGGVLTHAGSSYELDTPEALQALAERERAGCVQAAEALRAAGLPCPVVSVGSTPTALAASRLDGVTEVRAGVYVFFDLVMRNIGVCAAEDVALSVLATVIGHQADKGWAIVDAGWMAMSRDRGTARQKQDFGYGQVCDLQGRVMPGFVLTGANQEHGILARADGAAEADIATRFPLGTRLRILPNHACATGAQFPAYQALAADGSVQTWERLHGW,seq_3bd5baeeb1907225,ferricenium hexafluorophosphate +fold1_WT_idx004245,test,O=CC(O)COP(=O)(O)O,MLTIGVLGLQGAVREHIHAIEACGAAGLVVKRPEQLNEVDGLILPGGESTTMRRLIDTYQFMEPLREFAAQGKPMFGTCAGLIILAKEIAGSDNPHLGLLNVVVERNSFGRQVDSFEADLTIKGLDEPFTGVFIRAPHILEAGENVEVLSEHNGRIVAAKQGQFLGCSFHPELTEDHRVTQLFVEMVEEYKQKALV,seq_1dc2c8a67a06f547,octanoyl-coa +fold1_WT_idx004247,test,N[C@@H](CC=O)C(=O)O,MFTGSIVAIVTPMDEKGNVCRASLKKLIDYHVASGTSAIVSVGTTGESATLNHDEHADVVMMTLELADGRIPVIAGTGANATAEAISLTQRFNDSGIVGCLTVTPYYNRPSQEGLYQHFKAIAEHTDLPQILYNVPSRTGCDLLPETVGRLAKVKNIIGIKEATGNLTRVNQIKELVSDDFVLLSGDDASALDFMQLGGHGVISVTANVAARDMAQMCKLAAEGHFAEARVINQRLMPLHNKLFVEPNPIPVKWACKELGLVATDTLRLPMTPITDSGRETVRAALKHAGLL,seq_8a691773ba13e3b7,octanoyl-coa +fold1_WT_idx004253,test,N[C@@H](CCS)C(=O)O,MQEKDASSQGFLPHFQHFATQAIHVGQDPEQWTSRAVVPPISLSTTFKQGAPGQHSGFEYSRSGNPTRNCLEKAVAALDGAKYCLAFASGLAATVTITHLLKAGDQIICMDDVYGGTNRYFRQVASEFGLKISFVDCSKIKLLEAAITPETKLVWIETPTNPTQKVIDIEGCAHIVHKHGDIILVVDNTFMSPYFQRPLALGADISMYSATKYMNGHSDVVMGLVSVNCESLHNRLRFLQNSLGAVPSPIDCYLCNRGLKTLHVRMEKHFKNGMAVAQFLESNPWVEKVIYPGLPSHPQHELVKRQCTGCTGMVTFYIKGTLQHAEIFLKNLKLFTLAESLGGFESLAELPAIMTHASVLKNDRDVLGISDTLIRLSVGLEDEEDLLEDLDQALKAAHPPSGSHS,seq_0f20ab9d891435fe,decanoyl-coa +fold1_MD_idx004254,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRVLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL,seq_dc9526077de5be20,fad +fold1_WT_idx004263,test,N[C@@H](CCSC[C@H]1OC(O)[C@H](O)[C@@H]1O)C(=O)O,MPSVESFELDHNAVVAPYVRHCGVHKVGTDGVVNKFDIRFCQPNKQAMKPDTIHTLEHLLAFTIRSHAEKYDHFDIIDISPMGCQTGYYLVVSGEPTSAEIVDLLEDTMKEAVEITEIPAANEKQCGQAKLHDLEGAKRLMRFWLSQDKEELLKVFG,seq_bce48cee5b48d70c,lauroyl-coa +fold1_MD_idx004266,test,C=Cc1c2[nH]c(c1C)Cc1[nH]c(c(CCC(=O)O)c1C)Cc1[nH]c(c(C)c1CCC(=O)O)Cc1[nH]c(c(C)c1C=C)C2,MSDGKKHVVIIGGGITGLAAAFYMEKEIKEKNLPLELTLVEASPRVGGKIQTVKKDGYIIERGPDSFLERKKSAPQLVKDLGLEHLLVNNATGQSYVLVNRTLHPMPKGAVMGIPTKIAPFVSTGLFSLSGKARAAMDFILPASKTKDDQSLGEFFRRRVGDEVVENLIEPLLSGIYAGDIDKLSLMSTFPQFYQTEQKHRSLILGMKKTRPQGSGQQLTAKKQGQFQTLSTGLQTLVEEIEKQLKLTKVYKGTKVTKLSHSGSCYSLELDNGVTLDADSVIVTAPHKAAAGMLSELPAISHLKNMHSTSVANVALGFPEGSVQMEHEGTGFVISRNSDFAITACTWTNKKWPHAAPEGKTLLRAEVGKAGDESIVDLSDNDIINIVLEDLKKVMNINGEPEMTCVTRWHESMPQYHVGHKQRIKELREALASAYPGVYMTGASFEGVGIPDCIDQGKAAVSDALTYLFS,seq_cb10a8748e6aaf0b,o2 +fold1_WT_idx004269,test,CCSC[C@H](N)C(=O)O,MADPVNLIPDRHQFPGLANKTYFNFGGQGILPTVALEAITAMYGYLQENGPFSIAANQHIQQLIAQLRQALAETFNVDPNTITITDNVTTGCDIVLWGLDWHQGDEILLTDCEHPGIIAIVQAIAARFGITYRFFPVAATLNQGDAAAVLANHLGPKTRLVILSHLLWNTGQVLPLAEIMAVCRRHQGNYPVRVLVDGAQSAGSLPLDFSRLEVDYYAFTGHKWFAGPAGVGGLYIHGDCLGEINPTYVGWRSITYGAKGEPTGWAEGGKRFEVATSAYPQYAGLLAALQLHQRQGTAEERYQAICQRSEFLWRGLNQLPHVHCLATSAPQAGLVSFTVDSPLGHRAIVQKLEEQRIYLRTIADPDCIRACCHYITDEEEINHLLARLADFGP,seq_3b066c7dc4821192,l-dihydroorotate +fold1_WT_idx004273,test,O=CC(=O)c1ccccc1,MAEPQPASSGLTDEAALSCCSDPDPSTKDFLLQQTMLRIKDPKKSLDFYTRVLGLTLLQKLDFPSMKFSLYFLAYEDKNDIPKDKTERTAWAFSRKATLELTHNWGTEDDETQSYHNGNSDPRGFGHIGIAVPDVYEACKRFEELGVKFVKKPDDGKMKGLAFVQDPDGYWIEILNPNKMATII,seq_1fca653d129b5c16,nadh +fold1_MD_idx004283,test,C=Cc1c2[nH]c(c1C)Cc1[nH]c(c(CCC(=O)O)c1C)Cc1[nH]c(c(C)c1CCC(=O)O)Cc1[nH]c(c(C)c1C=C)C2,MGRTVVVLGGGISGLAASYHLSRAPCPPKVVLVESSERLGGWIRSVRGPNGAIFELGPKGIRPAGALGARTLLLVSELGLDSEVLPVRGDHPAAQNRFLYVGGALHALPTGLRGLLRPSPPFSKPLFWAGLRELTKPRGKEPDETVHSFAQRRLGPEVASLAMDSLCRGVFAGNSRELSIRSCFPSLFQAEQTHRSILLGLLLGAGRTPQPDSALIRQALAERWSQWSLRGGLEMLPQALETHLTSRGVSVLRGQPVCGLSLQAEGRWKVSLRDSSLEADHVISAIPASVLSELLPAEAAPLARALSAITAVSVAVVNLQYQGAHLPVQGFGHLVPSSEDPGVLGIVYDSVAFPEQDGSPPGLRVTVMLGGSWLQTLEASGCVLSQELFQQRAQEAAATQLGLKEMPSHCLVHLHKNCIPQYTLGHWQKLESARQFLTAHRLPLTLAGASYEGVAVNDCIESGRQAAVSVLGTEPNS,seq_f68c5fa03415b9e4,l-leucine +fold1_WT_idx004292,test,NCCC[C@H](N)C(=O)O,MVYPRLLINLKEIEENARKVVEMASRRGIEIVGVTKVTLGDPRFAETLRKAGIGILGESRIRNVLRMKKAGIEGPFMLLRLPMMSELVEDVKHFDYIMVSDPDVAKKVDELSREMKRNVKIIYMIDVGDLREGVWFEKAVEEIAQCRGANIVGIGTNFGCYGGIIPTREKFEILLDIKEKLEKNHGFNIEIVSGGNTPALYALENGEIPEGINQLRIGEAIVLGRDITNNRVIDWLSQNTFLIEAEVIEVKEKPSVPLGKRGLDVFGRKVDFVDRGIRKRAICALGEQDIDSRGLIPVDKGVEVLHASSDHIVLDVTDFGDVKVGDVFRFRMTYSCLLKAMTSPFVEKVYEPSI,seq_f69ee1e6e0e63d9a,4-methylthio-2-oxobutanoate +fold1_MD_idx004293,test,COC1=C(OC)C(=O)C(CC=C(C)C)=C(C)C1=O,MISKLKPQFMFLPKKHILSYCRKDVLNLFEQKFYYTSKRKESNNMKNESLLRLINYNRYYNKIDSNNYYNGGKILSNDRQYIYSPLCEYKKKINDISSYVSVPFKINIRNLGTSNFVNNKKDVLDNDYIYENIKKEKSKHKKIIFLLFVSLFGLYGFFESYNPEFFLYDIFLKFCLKYIDGEICADLFLLLGKYNILPYDTSNDSIYACTNIKHLDFINPFGVAAGFDKNGVCIDSILKLGFSFIEIGTITPRGQTGNAKPRIFRDVESRSIINSCGFNNMGCDKVTENLILFRKRQEEDKLLSKHIVGVSIGKNKDTVNIVDDLKYCINKIGRYADYIAINVSSPNTPGLRDNQEAGKLKNIILSVKEEIDNLEKNNIMNDESTYNEDNKIVEKKNNFNKNNSHMMKDAKDNFLWFNTTKKKPLVFVKLAPDLNQEQKKEIADVLLETNIDGMIISNTTTQINDIKSFENKKGGVSGAKLKDISTKFICEMYNYTNKQIPIIASGGIFSGLDALEKIEAGASVCQLYSCLVFNGMKSAVQIKRELNHLLYQRGYYNLKEAIGRKHSKS,seq_3e619a56acc57c7c,l-norvaline +fold1_MD_idx004295,test,O=C(O)[C@@H]1CC(O)=NC(O)=N1,MISKLKPQFMFLPKKHILSYCRKDVLNLFEQKFYYTSKRKESNNMKNESLLRLINYNRYYNKIDSNNYYNGGKILSNDRQYIYSPLCEYKKKINDISSYVSVPFKINIRNLGTSNFVNNKKDVLDNDYIYENIKKEKSKHKKIIFLLFVSLFGLYGFFESYNPEFFLYDIFLKFCLKYIDGEICHDLALLLGKYNILPYDTSNDSIYACTNIKHLDFINPFGVAAGFDKNGVCIDSILKLGFSFIEIGTITPRGQTGNAKPRIFRDVESRSIINSCGFNNMGCDKVTENLILFRKRQEEDKLLSKHIVGVSIGKNKDTVNIVDDLKYCINKIGRYADYIAINVSSPNTPGLRDNQEAGKLKNIILSVKEEIDNLEKNNIMNDESTYNEDNKIVEKKNNFNKNNSHMMKDAKDNFLWFNTTKKKPLVFVKLAPDLNQEQKKEIADVLLETNIDGMIISNTTTQINDIKSFENKKGGVSGAKLKDISTKFICEMYNYTNKQIPIIASGGIFSGLDALEKIEAGASVCQLYSCLVFNGMKSAVQIKRELNHLLYQRGYYNLKEAIGRKHSKS,seq_c2bd38e988825975,l-phenylalanine +fold1_MD_idx004306,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MIIGVPKEIKNNENRVALTPGGVSQLISNGHRVLVETGAGLGSGFENEAYESAGAEIIADPKQVWDAEMVMKVKEPLPEEYVYFRKGLVLFTYLHLAAEPELAQALKDKGVTAIAYETVSEGRTLPLLTPMSEVAGRMAAQIGAQFLEKPKGGKGILLAGVPGVSRGKVTIIGGGVVGTNAAKMAVGLGADVTIIARNADRLRQLDDIFGHQIKTLISNPVNIADAVAEADLLICAVLIPGAKAPTLVTEEMVKQMKPGSVIVDVAIDQGGIVETVDHITTHDQPTYEKHGVVHYAVANMPGAVPRTSTIALTNVTVPYALQIANKGAVKALADNTALRAGLNTANGHVTYEAVARDLGYEYVPAEKALQDESSVAGA,seq_04c797ed0daae0ff,l-ethionine +fold1_WT_idx004307,test,NCCCC[C@@H](N)C(=O)O,MCYSANGNTFLIVDNTQKRIPEEKKPDFVRENVGDLDGVIFVELVDGKYFMDYYNRDGSMAAFCGNGARAFSQYLIDRGWIKEKEFTFLSRAGEIKVIVDDSIWVRMPGVSEKKEMKVDGYEGYFVVVGVPHFVMEVKGIDELDVEKLGRDLRYKTGANVDFYEVLPDRLKVRTYERGVERETKACGTGVTSVFVVYRDKTGAKEVKIQVPGGTLFLKEENGEIFLRGDVKRCSEE,seq_a99717df795039c9,nadh +fold1_MD_idx004311,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MIIGVPKEIKNNENRVALTPGGVSQLISNGHRVLVETGAGLGSGFENEAYESAGAEIIADPKQVWDAEMVMKVKEPLPEEYVYFRKGLVLFTYLHLAAEPELAQALKDKGVTAIAYETVSEGRTLPLLTPMSEVAGRMAAQIGAQFLEKPKGGKGILLAGVPGVSRGKVTIIGGGVVGTNAAKMAVGLGADVTIIARSADALRQLDDIFGHQIKTLISNPVNIADAVAEADLLICAVLIPGAKAPTLVTEEMVKQMKPGSVIVDVAIDQGGIVETVDHITTHDQPTYEKHGVVHYAVANMPGAVPRTSTIALTNVTVPYALQIANKGAVKALADNTALRAGLNTANGHVTYEAVARDLGYEYVPAEKALQDESSVAGA,seq_b89fc2474c2aa963,l-aspartate +fold1_WT_idx004311,test,O=C(O)[C@@H]1C[C@@H](O)CN1,MTIHGFTCIEGHTEGMPVRMVIDGAPTLQGATMNARREDFVAHHDWVRRTLMLEPRGHAHMSGTIFYPPVSDNADFSLLFIETSGCLPMCGHATIGSIAFAIEERLVVPKRPGTVTVDVPAGQIVARYQTDGERVTSVRFTNVPSFLLKRDVEIAIPALGTLAVDIAYGGNFYPIVEVQPNFPGCEHFTPDELLAWGRDVQRAVGDALEVVHPDNPAIRGVRHCMWTGKPIADDAHGRAVVIAGDSLVDRSPCGTGSSARVAQRFARGWLKEGEAYCHESLIGSRFIGRVESTVRLESGVDAVLSSIEGRAWVTGRAQYRVDPSQPYALGFSLQEFVN,seq_02e78dc87b5d336c,l-aspartate +fold1_WT_idx004312,test,O=C(O)[C@H]1NCC[C@@H]1O,MKQVEIIDSHTGGEPTRLVLSGFPALAGATMADKRDALRERHDQWRRACLLEPRGSDVLVGALYCEPVSPDAACGVIFFNNTGYIGMCGHGTIGLIASLHCLGRIAPGAHKIDTPVGPVDAVLHEDGSVTLRNVPAYRYRRQAAVEVPGHGTVIGDIAWGGNWFFLVAEHGLSVRLDNVAALSAFSCATMQALEEQGITGADGARIDHVELFADDEQADSRNFVMCPGKAYDRSPCGTGTSAKLACLAADGKLAEGEQWVQAGITGSRFVGHYQREGDFIRPYITGRAHITARAMLLIDEQDPFAWGI,seq_41cfcb2042f1c676,l-aspartate +fold1_WT_idx004315,test,O=C(O)[C@@H]1CCCN1,MKQIHVIDSHTGGEPTRLVMKGFPQLHGRSMAEQRDELRELHDRWRRACLLEPRGNDVLVGALYCPPVSADATCGVIFFNNAGYLNMCGHGTIGLVASLQHLGLIAPGVHKIDTPVGQVSATLHEDGAITVANVPSYRYRQHVAVNVPGHGVVHGDIAWGGNWFFLVAEHGQRIELDNREVLTEYTWAMLKALEAQGITGENGAPIDHVELFADDPNADSRNFVMCPGKAYDRSPCGTGTSAKLACLAADGTLAEGQTWVQASITGSQFHGRYERDGERIRPFITGRAHMTADSTLLIDEQDPFAWGI,seq_807239e287db6b58,l-glutamate +fold1_WT_idx004320,test,O=C(O)[C@@H]1C[C@@H](O)CN1,MRWKRMMQLLDVHCEGEIGKVAIGGVPKIPGDTVADQLHWLNTDPKGRELRHFLVLEPRGAPIGSVNLLLPAKDSRADAAFIILQPDQAHASSGSNSICVTTALLESGMIEMQEPETVVMLETAAGLVKAVAQCRDGHCDSVTLTMVPSFVHELDAQIATESWGEIRFDLAYGGVFYALVDVRQLGLTIEPGNARRLVEAGMLLKGEINQRIQVVHPDIPAISGVAYVMFRDEDPDGAVRTCTTMWPGRVDRSPCGTGNSANLATLHARGRVKPGDSFLSRSIIGSQFTVGLQGLTTVAGRSAVIPTITGRGFTYGIHQVALDAFDPLGGGFVLTDVWGAAAETIKI,seq_510190d3609a2657,nadph +fold1_MD_idx004338,test,O=C(O)C(=O)Cc1ccccc1,MDKLRVAVVGYGNVGRYALEAVQAAPDMELVGVVRRKVLAATPPELTGVRVVTDISQLEGVQGALLCVPTRSVPEYAEAMLRRGIHTVDSYDIHGDLADLRRRLDPVAREHGAAAVISAGWDPGTDSIIRALLEFMAPKGITYTNFGPGMSMGHSVAVKAIPGVRDALSMSIPAGMGVHKRAVYVELEPGADFAEVERAIKTDPYFVRDETRVTQVESVSALMDVGHGVVMERKGVSGATHNQLFRFEMRINNPALTAQVMVAALRAAARQKPGCYTMIEIPVIDYLPGDREAWIRKLV,seq_2db872ba9d88ca97,fad +fold1_MD_idx004341,test,CC(=O)C(=O)[O-],MDKLRVAVVGYGNVGRYALEAVQAAPDMELVGVVRRKVLAATPPELTGVRVVTDISQLEGVQGALLCMPTRSVPEYAEAMLRRGIHTVDSYDIHGDLADLRRRLDPVAREHGAAAVISAGWDPGTDSIIRALLEFMAPKGITYTNFGPGMSMGHSVAVKAIPGVRDALSMTIPAGMGVHKRAVYVELEPGADFAEVERAIKTDPYFVRDETRVTQVESVSALMDVGHGVVMERKGVSGATHNQLFRFEMRINNPALTAQVMVAALRAAARQKPGCYTMIEIPVIDYLPGDREAWIRKLV,seq_e1e6212eb597b5b9,d-aspartate +fold1_MD_idx004358,test,CC(=O)C(=O)[O-],MDKLRVAVVGYGNVGRYALEAVQAAPDMELVGVVRRKVLAATPPELTGVRVVTDISQLEGVQGALLCVPTRSVPEYAEAMLRRGIHTVDSYDIHGDLADLRRRLDPVAREHGAAAVISAGLDPGTDSIIRALLEFMAPKGITYTNFGPGMSMGHSVAVKAIPGVRDALSMTIPAGMGVHKRAVYVELEPGADFAEVERAIKTDPYFVRDETRVTQVESVSALMDVGIGVVMERKGVSGATHNQLFRFEMRINNPALTAQVMVAALRAAARQKPGCYTMIEIPVIDYLPGDREAWIRKLV,seq_dfd135b7a1561816,l-norleucine +fold1_MD_idx004380,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MTDTLNPLVAAQEKVRIACEKLGCDPAVYELLKEPQRVIEISIPVKMDDGTVKVFKGWRSAHSSAVGPSKGGVRFHPNVNMDEVKALSLWMTFKGGALGLPYGGGKGGICVDPAELSERELEQLSRGWVRGLYKYLGDRIDIPAPDVNTNGQIMSWFVDEYVKLNGERMDIGTFTGKPVAFGGSEGRNEATGFGVAVVVRESAKRFGIKMEDAKIAVQGFGNVGTFTVKNIERQGGKVCAIADWDRNEGNYALYNENGIDFKELLAYKEANKTLIGFPGAERITDEEFWTKEYDIIVPAALENVITGERAKTINAKLVCEAANGPTTPEGDKVLTERGINLTPDILTNSGGVLVSYYEWVQNQYGYYWTEAEVEEKQEADMMKAIKGVFAVADEYNVTLREAVYMYAIKSIDVAMKLRGWY,seq_415e657e101ac985,l-alpha-aminobutyrate +fold1_WT_idx004380,test,O=C(CO)[C@@H](O)[C@H](O)CO,RHAGSAHTF,seq_ccfa5ab1866111db,l-alpha-aminobutyrate +fold1_WT_idx004397,test,OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O,GVTFHDDDLIPF,seq_b555a876b7581073,l-phenylalanine +fold1_MD_idx004398,test,N[C@@H](CCC(=O)O)C(=O)O,MDQTYSLESFLNHVQKRDPNQTEFAQAVREVMTTLWPFLEQNPKYRQMSLLERLVEPERVIQFRVVWVDDRNQIQVNRAWRVQFSSAIGPYKGGMRFHPSVNLSILKFLGFEQTFKNALTTLPMGGGKGGSDFDPKGKSEGEVMRFCQALMTELYRHLGADTDVPAGDIGVGGREVGFMAGMMKKLSNNTACVFTGKGLSFGGSLIRPEATGYGLVYFTEAMLKRHGMGFEGMRVSVSGSGNVAQYAIEKAMEFGARVITASDSSGTVVDESGFTKEKLARLIEIKASRDGRVADYAKEFGLVYLEGQQPWSLPVDIALPCATQNELDVDAAHQLIANGVLAVAEGANMPTTIEATELFQQAGVLFAPGKAANAGGVATSGLEMAQNAARLGWKAEKVDARLHHIMLDIHHACVEHGGEGEQTNYVQGANIAGFVKVADAMLAQGVI,seq_19ad78d06d98658c,l-aspartate +fold1_WT_idx004401,test,OC[C@H]1O[C@@](O)(CO)[C@@H](O)[C@@H]1O,RHAGSAHTF,seq_ccfa5ab1866111db,d-alanine +fold1_WT_idx004402,test,OC[C@H]1O[C@@](O)(CO)[C@@H](O)[C@@H]1O,MAYFNDIAPIKYEGTKTKNMFAFRHYNPEEVVAGKTMEEQLHFALAFWHTITMDGSDPFGGATMERPWDLEGGSELDRAHRRVDAFFEIAEKLGVKYYCFHDIDIAPTGNSLKEFYANLDEITDHLLEKQKATGIKLLWNTANMFSNPRYMNGVSTSNRAEVFAYGAAQVKKGLELSKKLGGENYVFWGGREGYESLLNTDRGLEMDHMAKFFHLAIDYAKSINHLPIFLIEPKPKEPMTHQYDFDAATALAFLQKYDLDKYFKLNLETNHAWLVGHTFEHELNTARTFNALGSIDANQGNYLLGWDTDEFPTLVIDITLAMHQILLNGGLGKGGINFDAKVRRTSFKAEDLILAHIAGMDTYARALKGAAAIIEDKFLSDIVDERYTSYKNTEVGQSIENGTATFESLAAFALEHGDDIELDSNHLEYIKSVLNDYLV,seq_7a3a05713058edcd,d-alanine +fold1_MD_idx004402,test,CC(C)(C)C(=O)C(=O)[O-],MTLEIFEYLEKYDYEQVVFCQDKESGLKAIIAIHDTTLGPALGGTRMWTYDSEEAAIEDALRLAKGMTYKNAAAGLNLGGAKTVIIGDPRKDKSEAMFRALGRYIQGLNGRYITAVDVGTTVDDMDIIHEETDFVTGISPSFGSSGNPSPVTAYGVYRGMKAAAKEAFGTDNLEGKVIAVQGVGNVAYHLCKHLHAEGAKLIVTDINKEAVQRAVEEFGASAVEPNEIYGVECDIYAPCALGATVNDETIPQLKAKVIAGSANNQLKEDRHGDIIHEMGIVYAPDYVINAGGVINVADELYGYNRERALKRVESIYDTIAKVIEISKRDGIATYVAADRLAEERIASLKNSRSTYLRNGHDIISRR,seq_726064386beed726,d-alanine +fold1_WT_idx004409,test,O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MAAGVPKIDALESLGNPLEDAKRAAAYRAVDENLKFDDHKIIGIGSGSTVVYVAERIGQYLHDPKFYEVASKFICIPTGFQSRNLILDNKLQLGSIEQYPRIDIAFDGADEVDENLQLIKGGGACLFQEKLVSTSAKTFIVVADSRKKSPKHLGKNWRQGVPIEIVPSSYVRVKNDLLEQLHAEKVDIRQGGSAKAGPVVTDNNNFIIDADFGEISDPRKLHREIKLLVGVVETGLFIDNASKAYFGNSDGSVEVTEK,seq_7d976b1fa5eb6b5b,d-alanine +fold1_MD_idx004412,test,CCCC(=O)C(=O)[O-],MTLEIFEYLEKYDYEQVVFCQDKESGLKAIIAIHDTTLGPALGGTRMWTYDSEEAAIEDALRLAKGMTYKNAAAGLNLGGAKTVIIGDPRKDKSEAMFRALGRYIQGLNGRYITAVDVGTTVDDMDIIHEETDFVTGISPSFGSSGNPSPVTAYGVYRGMKAAAKEAFGTDNLEGKVIAVQGVGNVAYHLCKHLHAEGAKLIVTDINKEAVQRAVEEFGASAVEPNEIYGVECDIYAPCALGATVNDETIPQLKAKVIAGSANNQLKEDRHGDIIHEMGIVYAPDYVINAGGVINVADELYGYNRERALKRVESIYDTIAKVIEISKRDGIATYVAADRLAEERIASLKNSRSTYLRNGHDIISRR,seq_726064386beed726,d-alanine +fold1_WT_idx004418,test,O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MAALTQNPQFKKLKTWYEQHGSDLNLRRLFEGDRDRFNRFSLNLNTNHGHILVDYSKNLVTETVMQMLVDVAKSRGVEAARERMFTGEKINFTEDRAVLHVALRNRSNAPILVDGKDVMPEVNRVLEKMKSFCQRVRSGEWKGYSGKAITDVINIGIGGSDLGPLMVTEALKPYSSEGPRVWFVSNIDGTHIAKTLATLNPESSLFIIASKTFTTQETITNAETAKEWFLLSAKDPSAVAKHFVALSTNTAKVKEFGIDPQNMFEFWDWVGGRYSLWSAIGLSIALHVGFDNFEQLLSGAHWMDQHFRTTPLEKNAPVLLALLGIWYINCFGCETHAMLPYDQYLHRFAAYFQQGDMESNGKYITKSGTRVNYQTGPIVWGEPGTNGQHAFYQLIHQGTKMIPCDFLIPVQSQHPIRNGLHHKILLANFLAQTEALMRGKSTEEARKELQAAGRSPEDFEKLLPHKVFEGNRPTNSIVFTKLTPFILGALIAMYEHKIFVQGIIWDINSFDQWGVELGKQLAKKIEPELDGSSPVTSHDSSTNGLINFIKQEREARS,seq_5bafffb5aa213101,o2 +fold1_MD_idx004421,test,CC(C)(C)C(=O)C(=O)[O-],MALEIFEYLEKYDYEQVVFCQDKESGLKAIIAIHDTTLGPALGGTRMWTYDSEEAAIEDALRLAKGMTYKNAAAGLNLGGAKTVIIGDPRKDKSEAMFRALGRYIQGLNGRYITAEDVGTTVDDMEIIHEETDFVTGISPSFGSSGNPSPVTAYGVYRGMKAAAKEAFGTDNLEGKVIAVQGVGNVAYHLCKHLHAEGAKLIVTDINKEAVQRAVEEFGATAVEPNEIYGVECDIYAPCALGATVNDETIPQLKAKVIAGSANNQLKEDRHGDIIHEMGIVYAPDYVINAGGVINVADELYGYNRERALKRVESIYDTIAKVIEISKRDGIATYVAADRLAEERIASLKNTRSTYLRNGRDIISRR,seq_31b14163474fb577,d-phenylalanine +fold1_WT_idx004424,test,O=C(O)C/C=C/C=C(\O)C(=O)O,MPYVTVKMLEGRTDEQKRNLVEKVTEAVKETTGASEEKIVVFIEEMRKDHYAVAGKRLSDME,seq_fc3f8f9506cc1f49,d-arginine +fold1_WT_idx004430,test,[Mg+2],MSDFQREQRKNEHVEIAMAQSDAMHSDFDKMRFVHHSIPSINVNDIDLTSQTPDLTMTYPVYINAMTGGSEWTKNINEKLAVVARETGLAMAVGSTHAALRNPRMAETFTIARKMNPEGMIFSNVGADVPVEKALEAVELLEAQALQIHVNSPQELVMPEGNREFVTWLDNIASIVSRVSVPVIIKEVGFGMSKELMHDLQQIGVKYVDVSGKGGTNFVDIENERRANKDMDYLSSWGQSTVESLLETTAYQSEISVFASGGLRTPLDAIKSLALGAKATGMSRPFLNQVENNGIAHTVAYVESFIEHMKSIMTMLDAKNIDDLTQKQIVFSPEILSWIEQRNLNIHRG,seq_07cbabb396ce9f4d,d-alanine +fold1_WT_idx004431,test,CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3,MTTNAGPLHPYWPQHLRLDNFVPNDRPTWHILAGLFSVTGVLVVTTWLLSGRAAVVPLGTWRRLSLCWFAVCGFIHLVIEGWFVLYYEDLLGDQAFLSQLWKEYAKGDSRYILGDNFTVCMETITACLWGPLSLWVVIAFLRQHPLRFILQLVVSVGQIYGDVLYFLTEHRDGFQHGELGHPLYFWFYFVFMNALWLVLPGVLVLDAVKHLTHAQSTLDAKATKAKSKKN,seq_ed77de783fedc2a6,d-alanine +fold1_WT_idx004434,test,CC/C=C/CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MALAAARRVLLQAGSRLGRRGAVDGARRFSNKRVLVEKEGEAGIAVMKFKNPPVNSLSLEFLTEFVISLEKLENDKSIRGVILTSERPGIFSAGLDLMEMYGRNPAHYAEYWKAVQELWLRLYLSNLTLISAINGASPAGGCLMALTCDYRIMADNSKYTIGLNESLLGIVAPFWLKDNYVNTIGHRAAERALQLGTLFPPAEALKVGLVDEVVPEDQVHSKARSVMAKWFTIPDHSRQLTKSMMRKATADNLIKQREADIQNFTSFISRDSIQKSLHVYLEKLKQKKG,seq_cf7d5aa48220e2b5,d-asparagine +fold1_WT_idx004436,test,CCCC/C=C/CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MAEYLRLPHSLAMIRLCNPPVNAVSPTVIREVRNGLQKAGSDHTVKAIVICGANGNFCAGADIHGFSAFTPGLALGSLVDEIQRYQKPVLAAIQGVALGGGLELALGCHYRIANAKARVGLPEVTLGILPGARGTQLLPRVVGVPVALDLITSGKYLSADEALRLGILDAVVKSDPVEEAIKFAQKIIDKPIEPRRIFNKPVPSLPNMDSVFAEAIAKVRKQYPGVLAPETCVRSIQASVKHPYEVGIKEEEKLFMYLRASGQAKALQYAFFAEKSANKWSTPSGASWKTASAQPVSSVGVLGLGTMGRGIAISFARVGISVVAVESDPKQLDAAKKIITFTLEKEASRAHQNGQASAKPKLRFSSSTKELSTVDLVVEAVFEDMNLKKKVFAELSALCKPGAFLCTNTSALNVDDIASSTDRPQLVIGTHFFSPAHVMRLLEVIPSRYSSPTTIATVMSLSKKIGKIGVVVGNCYGFVGNRMLAPYYNQGFFLLEEGSKPEDVDGVLEEFGFKMGPFRVSDLAGLDVGWKIRKGQGLTGPSLPPGTPVRKRGNSRYSPLGDMLCEAGRFGQKTGKGWYQYDKPLGRIHKPDPWLSTFLSQYREVHHIEQRTISKEEILERCLYSLINEAFRILEEGMAARPEHIDVIYLHGYGWPRHKGGPMFYAASVGLPTVLEKLQKYYRQNPDIPQLEPSDYLRRLVAQGSPPLKEWQSLAGPHGSKL,seq_d59aad596a5a2f66,d-methionine +fold1_MD_idx004437,test,N=C(O)CC[C@@H](N)C(=O)O,MPPSDPIIVLGAGVIGLTTAVRLLEAHLGANVHILADHWPSDALDAQYASTIAGAAHLSFADDGDARQRRWDMRTFDVLYDEWKAVGERTGLMALTQTEMWEGATSHLAVYEGNPDFRVLDPRTAPCSNITHMVSFTSLTIAPTVYLAALEARVRDLGAKLHRAHVPSLGALRTDPALLALYTRPPAAVFVCAGLGARHLVPAPEAAALFPTRGQVVVVRAPWMRAGFTRQVGSLGGGEGGTRTYIIPRCNGEVVLGGTMEQGDWTPYPRDETVTDILTRALQICPDIAPPYARSWPKDDQVAALRSIVVRDAVGFRPSRAGGARVALASAAGMRVVYNYGHGGAGWQSCWGCAEDAVALWAGGAGGARL,seq_23213b52fd1e3f7a,d-alanine +fold1_WT_idx004440,test,CCCC/C=C\CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MALAAARRVLLQAGSRLGRRGAVDGARRFSNKRVLVEKEGEAGIAVMKFKNPPVNSLSLEFLTEFVISLEKLENDKSIRGVILTSERPGIFSAGLDLMEMYGRNPAHYAEYWKAVQELWLRLYLSNLTLISAINGASPAGGCLMALTCDYRIMADNSKYTIGLNESLLGIVAPFWLKDNYVNTIGHRAAERALQLGTLFPPAEALKVGLVDEVVPEDQVHSKARSVMAKWFTIPDHSRQLTKSMMRKATADNLIKQREADIQNFTSFISRDSIQKSLHVYLEKLKQKKG,seq_cf7d5aa48220e2b5,d-alanine +fold1_WT_idx004451,test,O=C(O)[C@H](O)COP(=O)(O)O,MLVSKKPMVLVILDGYGYREEQQDNAIFSAKTPVMDALWANRPHTLIDASGLEVGLPDRQMGNSEVGHVNLGAGRIVYQDLTRLDVEIKDRAFFANPVLTGAVDKAKNAGKAVHIMGLLSAGGVHSHEDHIMAMVELAAERGAEKIYLHAFLDGRDTPPRSAESSLKKFEEKFAALGKGRVASIIGRYYAMDRDNRWDRVEKAYDLLTLAQGEFQADTAVAGLQAAYARDENDEFVKATVIRAEGQPDAAMEDGDALIFMNFRADRAREITRAFVNADFDGFARKKVVNVDFVMLTEYAADIKTAVAYPPASLVNTFGEWMAKNDKTQLRISETEKYAHVTFFFNGGVEESFKGEDRILINSPKVATYDLQPEMSSAELTEKLVAAIKSGKYDTIICNYPNGDMVGHTGVMEAAVKAVEALDHCVEEVAKAVESVGGQLLITADHGNAEQMRDPATGQAHTAHTNLPVPLIYVGDKNVKAVEGGKLSDIAPTMLSLMGMEIPQEMTGKPLFIVE,seq_ce2b37c30fb50386,d-serine +fold1_WT_idx004456,test,O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,MPSISPFAGKPVDPDRLVNIDALLDAYYTRKPDPAIATQRVAFGTSGHRGSSLTTSFNENHILSISQAIADYRKGAGITGPLFIGIDTHALSRPALKSALEVFAANGVEVRIDAQDGYTPTPVISHAILTYNRDRSSDLADGVVITPSHNPPEDGGYKYNPPHGGPADTDITKVVETAANDYMAKKMEGVKRVSFEDALKAPTTKRHDYITPYVDDLAAVVDMDVIRESGVSIGIDPLGGAAVDYWQPIIDKYGINATIVSKEVDPTFRFMTADWDGQIRMDCSSPYAMARLVGMKDKFDIAFANDTDADRHGIVSGKYGLMNPNHYLAVAIEYLFNNRENWNASAGVGKTVVSSSMIDRVAKEIGRKLVEVPVGFKWFVDGLYNGTLGFGGEESAGASFLRRAGTVWSTDKDGIILGLLAAEITARTKRTPGAAYEDMTRRLGTPYYARIDAPADPEQKAILKNLSPEQIGMTELAGEPILSTLTNAPGNGAAIGGLKVSAKDGWFAARPSGTENVYKIYAESFKSAAHLKAIQTEAQDAISALFAKAAQKNAG,seq_ee6f2152acd8f16d,d-serine +fold1_MD_idx004457,test,CC1CCc2ccccc2N1,MCRSRQAARSKREESALTHLNTYESVTPDPDVDVIIIGAGISGSAAAKALHDQGASVLVVEANDRIGGRTWTEQEGAPGGPIDYGGMFIGETHTHLIELGTSLGLEMTPSGKPGDDTYIVAGNVLRAPDDQLDPNLPFVPEFLSSLKALDELADSVGWDQPWASPNAAALDSKTVATWLAETIESEEVRRLHTVIVNTLLGADPYEVSLLYWAYYVSECEGIQSLMGTRDGAQWAWWFGGAAQVSWRIADAIGRDKFLLEWPVDRIEHDESGVTLFSGQRSLRARHIVIAMSPLAANQIRFEPALPTSRAQLQARAPMGRYYKVQARYPSSFWVEQGYSGALLDTEDVGVFLLDGTKPTDTLATLIGFIGGSNYDRWAAHTPQERERAFLDLLVKAFGPQAADPSYFHETDWTQQEWAKGGPVTYMPPGVLANFGAALRDPVGKVHFAGTEASFQWSGTMEGGVRAGQKAAAAIAEELERTANKGALV,seq_7ec08a805aadb52c,fad +fold1_WT_idx004480,test,OCC(O)CO,MTSENPLLALREKISALDEKLLALLAERRELAVEVGKAKLLSHRPVRDIDRERDLLERLITLGKAHHLDAHYITRLFQLIIEDSVLTQQALLQQHLNKINPHSARIAFLGPKGSYSHLAARQYAARHFEQFIESGCAKFADIFNQVETGQADYAVVPIENTSSGAINDVYDLLQHTSLSIVGEMTLTIDHCLLVSGTTDLSTINTVYSHPQPFQQCSKFLNRYPHWKIEYTESTSAAMEKVAQAKSPHVAALGSEAGGTLYGLQVLERIEANQRQNFTRFVVLARKAINVSDQVPAKTTLLMATGQQAGALVEALLVLRNHNLIMTRLESRPIHGNPWEEMFYLDIQANLESAEMQKALKELGEITRSMKVLGCYPSENVVPVDPT,seq_ec5a400991244918,l-proline +fold1_WT_idx004481,test,C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O,MLTRPREIYLATAVSIGILLSLIAPLGPPLARADGTSQLAELVDAAAERLEVADPVAAFKWRAQLPIEDSGRVEQQLAKLGEDARSQHIDPDYVTRVFDDQIRATEAIEYSRFSDWKLNPASAPPEPPDLSASRSAIDSLNNRMLSQIWSHWSLLSAPSCAAQLDRAKRDIVRSRHLDSLYQRALTTATQSYCQALPPA,seq_5fe3b0ba859d8a75,l-pipecolate +fold1_WT_idx004491,test,C/C(=C/C=C\C(=O)[O-])C(=O)[O-],MYRTIETILVDIPTIRPHQLSVTTMRTQTLVLVKITTTDGIVGWGEATTIGGLNYGEESPESVKANIDTYFAPLLTSVKDLNVAQTLKLIRKNINGNRFAKCAIQTALLDIQAKRLGVPLSEVLGGRLRNSLPVLWTLASGDTEKDIAEARKMIELKRHNTFKLKIGARPLQHDVDHVIAIKKALGADISVRVDVNRAWSELECIQGIQQLQDGGIDLIEQPCAIQNTEALARLTHRFDVAIMADEALTGPDSAYRISKNHGADVFAVKIEQSGGLIEACEVAKIAGLAGIDLYGGTMLEGPVGSIASAHAFATFETLAFGTELFGPLLLTEEILKEPLRYENFELHLPTAPGLGIEIDENKVEKLRR,seq_86eb856765825197,l-proline +fold1_WT_idx004502,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MENTDHTNNEHRLTQLLSIAEECETLDRLKQLVDSGRIFTAYNGFEPSGRIHIAQALITVMNTNNIIECGGQMIIYIADWFAKMNLKMNGDINKIRELGRYFIEVFKACGINLDGTRFIWASEFIASNPSYIERMLDIAEFSTISRVKRCCQIMGRNESDCLKASQIFYPCMQAADVFELVPEGIDICQLGIDQRKVNMLAIEYANDRGLKIPISLSHHMLMSLSGPKKKMSKSDPQGAIFMDDTEQEVSEKISRAYCTDETFDNPIFEYIKYLLLRWFGTLNLCGKIYTDIESIQEDFSSMNKRELKTDVANYINTIIDLVREHFKKPELSELLSNVKSYQQPSK,seq_a09d588ab76782b4,nadph +fold1_WT_idx004513,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MQKPIKKDPNRYHGEKMTEFSEWFHNILEEAEIIDQRYPVKGMHVWMPHGFMIRKNTLKILRRILDRDHEEVLFPLLVPEDELAKEAIHVKGFEDEVYWVTHGGLSKLQRKLALRPTSETVMYPMFALWVRSHTDLPMRFYQVVNTFRYETKHTRPLIRVREITTFKEAHTIHATASEAEEQVERAVEIYKEFFNSLGIPYLITRRPPWDKFPGSEYTVAFDTLMPDGKTLQIGTVHNLGQTFARTFEIKFETPEGDHEYVHQTCYGLSDRVIASVIAIHGDESGLCLPPDVAAHQVVIVPIIFKKAAEEVMEACRELRSRLEAAGFRVHLDDRDIRAGRKYYEWEMRGVPLRVEIGPRDLEKGAAVISRRDTGEKVTADLQGIEETLRELMKDILENLRTRAWERMESEIREAETLEEASRIVDEKRGIISFMWCGEEECGMDVEEKVRVDILGIQEEGSGTCINCGREAPTGLTLPEHIS,seq_d56631412c660050,dihydrofolate +fold1_WT_idx004523,test,N[C@@H](CS)C(=O)O,MNQPAIKHALNVKRADDFAQWYQAVIAEAELAEESGVRGCMVIKPWGYGIWERIQKLMDAEIKEAGVENCYFPLFIPLSYFTKEAEHVEGFAKEMAVVTHHRLISDGKGGLTPDPEAKLEEPLVVRPTSETVIGAAMSRWIQSWRDLPLLTNQWANVVRWEMRTRMFLRTSEFLWQEGHTAHVDEADAMKETLRALEMYRAFAEGPLAMPVIAGPKPENERFPGAVETFSIEAMMQDGKALQAGTSHYLGTTFAKAAGIQYQNKEGQQALAHTTSWGVSTRLIGGVIMTHGDDDGLRVPPQVAPQQIVILPMLRDNEGDDALLAYCEEIRASLVKLSVFGERIRVLLDKRPGKATQKRWAWVKKGMPLILEIGGRDAEGGLVSVLRRDRLWRQDAKPNFVGQAKDDFLASAATELESIQAALYDEARARRDAQIVRDVTDLEGLKGYFAEGNKYPGWVEMGWAKPTGEALDKVVEQLKALKLTIRNTPMDAEKPVGACPFTGEPAVEKILIARSY,seq_b80761802007e81f,nadph +fold1_WT_idx004524,test,N[C@@H](CS)C(=O)O,MLKYRTLSRSCHIFHPKSLSNNTLKSETTQELLQTVGFVRRSQVGLFQWLPLGLRSLNKVSNAIRNRMDSDGGAIEVSLSAISSKALWQATDRWNNSELFKLKDSKGKQYCLTATCEEDITDLMKNYIASYKDMPITIYQMTRKYRDEIRPRGGILRGREFLMKDAYSFASNEEDAFASFQKLDDTYNKIFKDLKIPFVSAWADSGDIGGEFSKEFHLIHESGEDTLMSCKHCGDISTLDMSQSYPEKDGQYSGDVDCKYALTKDHSTLICFYYPKDRQLNWNLALNAMDKDIDLTLRNKPNDHVLQVYEKDNEDIMFSKILRVMDCRLNSKSNFPDFPLKKYLKNNFGQISDVSIVDAQENEICGKCEEGRLEPLKSIEVGHIFLLGNKYSKPLNVKFVDKENKNETFVHMGCYGIGVSRLVGAIAELGRDSNGFRWPAIMAPYKVSICTGPNNPENSQRLQDVKSELLNDPTMQNLQNDILDQFNEKLGIGARIKLSHAMGIPLCVIVGSKSWPNVEIEVRGIRWGEKDLWRKQFEKRCSELQWKCTKNEHGIEKHTVPIQHLAEVIGVLLKDM,seq_091ebb01c40f0cbd,riboflavin-5-phosphate +fold1_WT_idx004527,test,O=C(O)[C@@H]1CCCN1,MQKPIKKDPNRYHGEKMTEFSEWFHNILEEAEIIDQRYPVKGMHVWMPHGFMIRKNTLKILRRILDRDHEEVLFPLLVPEDELAKEAIHVKGFEDEVYWVTHGGLSKLQRKLALRPTSETVMYPMFALWVRSHTDLPMRFYQVVNTFRYETKHTRPLIRVREITTFKEAHTIHATASEAEEQVERAVEIYKEFFNSLGIPYLITRRPPWDKFPGSEYTVAFDTLMPDGKTLQIGTVHNLGQTFARTFEIKFETPEGDHEYVHQTCYGLSDRVIASVIAIHGDESGLCLPPDVAAHQVVIVPIIFKKAAEEVMEACRELRSRLEAAGFRVHLDDRDIRAGRKYYEWEMRGVPLRVEIGPRDLEKGAAVISRRDTGEKVTADLQGIEETLRELMKDILENLRTRAWERMESEIREAETLEEASRIVDEKRGIISFMWCGEEECGMDVEEKVRVDILGIQEEGSGTCINCGREAPTGLTLPEHIS,seq_d56631412c660050,biopterin +fold1_MD_idx004546,test,C[C@@H](N)C(=O)O,MAKIVVIGAGVAGLTTALQLLRKGHEVTIVSEFTPGDLSIGYTSPWAGANWLTFYDGGKLADYDAVSYPILRELARSSPEAGIRLISQRSHVLKRDLPKLEVAMSAICQRNPWFKNTVDSFEIIEDRSRIVHDDVAYLVEFRSVCIHTGVYLNWLMSQCLSLGATVVKRRVNHIKDANLLHSSGSRPDVIVNCSGLFARFLGGVEEKKMYPIRGQVVLVRNSLPFMASFSSTPEKENEDEALYIMTRFDGTSIIGGCFQPNNWSSEPDPSLTHRILSRALDRFPELTKDGPLDIVRECVGHRPGREGGPRVELEKIPGVGFVVHNYGAAGAGYQSSYGMADEAVSYVERALTRPNL,seq_2ebc762aeab1953c,nadh +fold1_MD_idx004547,test,CC(C)[C@@H](N)C(=O)O,MAKIVVIGAGVAGLTTALQLLRKGHEVTIVSEFTPGDLSIGYTSPWAGANWLTFYDGGKLADYDAVSYPILRELARSSPEAGIRLISQRSHVLKRDLPKLEVAMSAICQRNPWFKNTVDSFEIIEDRSRIVHDDVAYLVEFRSVCIHTGVYLNWLMSQCLSLGATVVKRRVNHIKDANLLHSSGSRPDVIVNCSGLFARFLGGVEDKKMYPIRGQVVLVRNSLPFMASFSSTPEKENEDEALYIMTRFDGTSIIGGCAQPNNWSSEPDPSLTHRILSRALDRFPELTKDGPLDIVRECVGHRPGREGGPRVELEKIPGVGFVVHNYGAAGAGYQSSYGMADEAVSYVERALTRPNL,seq_2b87e6600e2aac7e,1-pyrroline-2-carboxylate +fold1_MD_idx004550,test,CC(C)[C@@H](N)C(=O)O,MRVVVIGAGVIGLSTALCIHERYHSVLQPLDVKVYADRFTPFTTTDVAAGLWQPYTSEPSNPQEANWNQQTFNYLLSHIGSPNAANMGLTPVSGYNLFREAVPDPYWKDMVLGFRKLTPRELDMFPDYRYGWFNTSLILEGRKYLQWLTERLTERGVKFFLRKVESFEEVARGGADVIINCTGVWAGVLQPDPLLQPGRGQIIKVDAPWLKNFIITHDLERGIYNSPYIIPGLQAVTLGGTFQVGNWNEINNIQDHNTIWEGCCRLEPTLKDAKIVGEYTGFRPVRPQVRLEREQLRFGSSNTEVIHNYGHGGYGLAIHWGCALEVAKLFGKVLEERNLLTMPPSHL,seq_6c2d4e76acfcdd5e,1-pyrroline-2-carboxylate +fold1_MD_idx004552,test,O=C(O)[C@H]1CCCN1,MRVVVIGAGVIGLSTALCIHERYHSVLQPLDVKVYADRFTPFTTTDVAAGLWQPYTSEPSNPQEANWNQQTFNYLLSHIGSPNAANMGLTPVSGYNLFREAVPDPYWKDMVLGFRKLTPRELDMFPDYRYGWFNTSLILEGRKYLQWLTERLTERGVKFFLRKVESFEEVARGGADVIINCTGVWAGVLQPDPLLQPGRGQIIKVDAPWLKNFIITHDLERGIYNSPFIIPGLQAVTLGGTFQVGNWNEINNIQDHNTIWEGCCRLEPTLKDAKIVGEYTGFRPVRPQVRLEREQLRFGSSNTEVIHNYGHGGYGLTIHWGCALEVAKLFGKVLEERNLLTMPPSHL,seq_55e1fad1c2896c18,1-pyrroline-2-carboxylate +fold1_WT_idx004556,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MDLPKAYDPKSVEPKWAEKWAKNPFVANPKSGKPPFVIFMPPPNVTGSLHMGHALDNSLQDALIRYKRMRGFEAVWLPGTDHAGIATQVVVERLLLKEGKTRHDLGREKFLERVWQWKEESGGTILKQLKRLGASADWSREAFTMDEKRSRAVRYAFSRYYHEGLAYRAPRLVNWCPRCETTLSDLEVETEPTPGKLYTLRYEVEGGGFIEIATVRPETVFADQAIAVHPEDERYRHLLGKRARIPLTEVWIPILADPAVEKDFGTGALKVTPAHDPLDYEIGERHGLKPVSVINLEGRMEGERVPEALRGLDRFEARRKAVELFREAGHLVKEEDYTIALATCSRCGTPIEYAIFPQWWLRMRPLAEEVLKGLRRGDIAFVPERWKKVNMDWLENVKDWNISRQLWWGHQIPAWYCEDCQAVNVPRPERYLEDPTSCEACGSPRLKRDEDVFDTWFSSALWPLSTLGWPEETEDLKAFYPGDVLVTGYDILFLWVSRMEVSGYHFMGERPFKTVLLHGLVLDEKGQKMSKSKGNVIDPLEMVERYGADALRFALIYLATGGQDIRLDLRWLEMARNFANKLYNAARFVLLSREGFQAKEDTPTLADRFMRSRLSRGVEEITALYEALDLAQAAREVYELVWSEFCDWYLEAAKPALKAGNAHTLRTLEEVLAVLLKLLHPMMPFLTSELYQALTGKEELALEAWPEPGGRDEEAERAFEALKQAVTAVRALKAEAGLPPAQEVRVYLEGETAPVEENLEVFRFLSRADLLPERPAKALVKAMPRVTARMPLEGLLDVEEWRRRQEKRLKELLALAERSQRKLASPGFREKAPKEVVEAEEARLKENLEQAERIREALSQIG,seq_dbafbfb414f3014b,delta1-piperideine-2-carboxylate +fold1_MD_idx004559,test,CC(C)[C@@H](N)C(=O)O,MRVVVIGAGVIGLSTALCIHERYHSVLQPLDVKVYADRFTPFTTTDVAAGLWQPYTSEPSNPQEANWNQQTFNYLLSHIGSPNAANMGLTPVSGYNLFREAVPDPYWKDMVLGFRKLTPRELDMFPDYRYGWFNTSLILEGRKYLQWLTERLTERGVKFFLRKVESFEEVARGGADVIINCTGVWAGVLQPDPLLQPGRGQIIKVDAPWLKNFIITHDLEDGIGNSPYIIPGLQAVTLGGTFQVGNWNEINNIQDHNTIWEGCCRLEPTLKDAKIVGEYTGFRPVRPQVRLEREQLRFGSSNTEVIHNYGHGGYGLTIHWGCALEVAKLFGKVLEERNLLTMPPSHL,seq_8cfcb21ee90e2bd6,nadp+ +fold1_MD_idx004563,test,NCCCC[C@@H](N)C(=O)O,MRVVVIGAGVIGLSTALCIHERYHSVLQPLDVKVYADRFTPFTTTDVAAGLWQPYTSEPSNPQEANWNQQTFNYLLSHIGSPNAANMGLTPVSGYNLFREAVPDPYWKDMVLGFRKLTPRELDMFPDYRYGWFNTSLILEGRKYLQWLTERLTERGVKFFLRKVESFEEVARGGADVIINCTGVWAGVLQPDPLLQPGRGQIIKVDAPWLKNFIITHDLDRGIGNSPYIIPGLQAVTLGGTFQVGNWNEINNIQDHNTIWEGCCRLEPTLKDAKIVGEYTGFRPVRPQVRLEREQLRFGSSNTEVIHNYGHGGYGLTIHWGCALEVAKLFGKVLEERNLLTMPPSHL,seq_d56546a25dded47d,pyruvate +fold1_MD_idx004564,test,N[C@H](CO)C(=O)O,MRVVVIGAGVIGLSTALCIHERYHSVLQPLDVKVYADRFTPFTTTDVAAGLWQPYTSEPSNPQEANWNQQTFNYLLSHIGSPNAANMGLTPVSGYNLFREAVPDPYWKDMVLGFRKLTPRELDMFPDYRYGWFNTSLILEGRKYLQWLTERLTERGVKFFLRKVESFEEVARGGADVIINCTGVWAGVLQPDPLLQPGRGQIIKVDAPWLKNFIITHDLERGIYNSPYIIPGLQAVTLGGTFQVGNWNEINNIQDHNTIWEGCCRLEPTLKDAKIVGEYTGFRPVRPQVRLEREQLRFGSSNTEVIHNYGHGGYGLAIHWGCALEVAKLFGKVLEERNLLTMPPSHL,seq_6c2d4e76acfcdd5e,pyruvate +fold1_MD_idx004570,test,C[C@@H](N)C(=O)O,MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTRGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL,seq_749a46738b6ed2ee,oxaloacetate +fold1_MD_idx004575,test,N[C@H](CC(=O)O)C(=O)O,MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTRGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL,seq_749a46738b6ed2ee,"n,n-dimethylglycine" +fold1_MD_idx004580,test,N=C(N)NCCC[C@@H](N)C(=O)O,MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSHAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL,seq_4a43b0f5ece2ba2f,n6-(delta2-isopentenyl)-adenine +fold1_WT_idx004590,test,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS,MERLFYPKVVAVIGASPQEGKVGNTIMKNLRNFSGTVYAVNPKYREILGFPCYPSVLKIPENVDLAIIVVPAKLVPKAVEECGRKDVEGAVVISAGFKEAGIEGAKLERELVEVAERYGVKLVGPNCLGMINTEIAMNATFSRVAPEKGRIAFLSQSGAFILAVLEWSKRNGVGFSKVVSLGNKAMLDESDFLEYLAKDDSTDVILIYMEGVEDGRKFMRVAKSVARRKPVVVMKAGKSQSGAKAASSHTGSLAGSYEAYRAAFRQSGVIEASSVEELFDFALLLLKYRKAGNLAILTNSGGPGVMAADACDQFGVPLANFNFETIRKLKEFLPAESNFYNPVDILGDASAERFSRSLQILSEDENVDIVLTILTPTAQMDFLKAAESVVGKNAVCCFMGGESVDESERILRSSGIPNFFDPVRAVRAISVLGRYSKISAKERVKEDLDVSVEREKAEEIIEKLLESGGRVVGAEGLPVLEAYGIEVAPYGIARNVDEARDIAESIGYPVVLKVVSPDVVHKSDVGGVKLNVGENDLEKAFFEILSNVEGRMPKARIEGVLVQKMVDGGKELIVGMKRDPQFGPMIMFGMGGVYVEVLKDVSFRIAPITRREAHEMVREVKAYRILRGLRGEKPADIDAIADLLLRVSKLSLDHPEVLEMDLNPVKVFESGYAVVDFRMVLGEEV,seq_1461cc2aeb01f2e5,hexacyanoferrate(iii) +fold1_WT_idx004594,test,CCC(=O)[O-],MPMSDAYRALYQRSIDDPAAFWGEQAQRIDWQTPYAAVLDDARLPFARWFVGGRTNLCHNAVDRHLATRGEQAALVYVSTETGIETTYTYRALHREVNRMAACLQALGVRRGDRVLIYLPMIPEAAFAMLACARIGAIHSVVFGGFASNSLATRIDDATPRVIVSADAGSRGGKVVEYKPLLDAAIDLAVHKPAHVLLVDRKLAPMQHRPHDIDYAALARQHTHADVPCEWMESSEPSYILYTSGTTGKPKGVQRDTGGYAVALAASMPLIFGAQAGDTMFTASDVGWVVGHSYIVYAPLLAGLATVMYEGTPVRPDGAIWWRIVEQYRVNVMFTAPTAIRVLKKQDPALLRRHDLSSLRRLFLAGEPLDEPTARWIGDALGKPIIDNYWQTETGWPMLAIPQGVAPSTPKLGSPGFPVYGYRLDILDEATGQPCAPGEKGLLAVAAPLPPGCMSTVWGDDARFLKTYWSAFPGRPLYSSFDWGVRDEAGYITILGRTDDVINVAGHRLGTREIEESLSSHPAIAEVAVVGVADPLKGQVAMGFAIVRDAARVAEPAGRMALEGELMRTVEGQLGAVARPSRVFFVNALPKTRSGKLLRRAMQAVAEGRDPGDLTTIEDPTALAQVREAMQA,seq_543f4c162cc98a58,nadh +fold1_MD_idx004599,test,C[C@@H](N)C(=O)O,MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTEDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL,seq_f9d88aeb6ba8438f,nadph +fold1_MD_idx004603,test,N[C@H](CC(=O)O)C(=O)O,MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSHAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL,seq_4a43b0f5ece2ba2f,lipoamide +fold1_MD_idx004606,test,C[C@@H](N)C(=O)O,MHSQKRVVVLGSGVIGLSGALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPPSECPPGAIGVTYDTLSVHAPKYCRYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAMEKEVTLVHAYGFSSAGYQQSWGAVEDVAQLVDEAFQRYHGAARESKL,seq_728a3d779d1288d5,nadh +fold1_MD_idx004616,test,N[C@H](CS)C(=O)O,MRVVVIGAGVIGLSTALCIHERYHSVLQPLDIKVYADRFTPLTTTDVAAGLWQPYLSDPNNPQEADWSQQTFDYLLSHVHSPNAENLGLFLISGYNLFHEAIPDPSWKDTVLGFRKLTPLELDMFPDYGYGWFHTSLILEGKNYLQWLTERLTERGVKFFQRKVESFEEVAREGADVIVNCTGVWAGALQRDPLLQPGRGQIMKVDAPWMKHFILTHDPERGIYNSPYIIPGTQTVTLGGIFQLGNWSELNNIQDHNTIWEGCCRLEPTLKNARIIGERTGFRPVRPQIRLEREQLRTGPSNTEVIHNYGHGGYGLTIHWGCALEAAKLFGRILEEKKLSRMPPSHL,seq_9fda30092bb728b2,nadh +fold1_MD_idx004617,test,C[C@@H](N)C(=O)O,MRVVVIGAGVIGLSTALCIHERYHSVLQPLDIKVYADRFTPLTTTDVAAGLWQPYLSDPNNPQEADWSQQTFDYLLSHVHSPNAENLGLFLISGYNLFHEAIPDPSWKDTVLGFRKLTPLELDMFPDYGYGWFHTSLILEGKNYLQWLTERLTERGVKFFQRKVESFEEVAREGADVIVNCTGVWAGALQRDPLLQPGRGQIMKVDAPWMKHFILTHDPERGIYNSPYIIPGTQTVTLGGIFQLGNWSELNNIQDHNTIWEGCCRLEPTLKNARIIGERTGFRPVRPQIRLEREQLRTGPSNTEVIHNYGHGGYGLTIHWGCALEAAKLFGRILEEKKLSRMPPSHL,seq_9fda30092bb728b2,nadh +fold1_WT_idx004631,test,NCCCCNCCCN,MTKSALADTKEEPHVPFGEIQGYTPCGVPAYSNGHDGFFSGERSIDGNLFCGFKYQCVEFARRWLYEAKGLVLPDVNWAAHIFDLTEVHDASTATPVPCVKVSNGTAAKPVADSLLIYAVNEDAPWGHVAVITEVGDKWVRIADQNHRFHKWKGTYSAELLLKHEGSVWTVEDHAAEGIFVPLGWVTFPSRPNRNPKEPLVLHESLYFKQPEKPFLRRVVFTPENRKTDWLDLTNEAEAEFYKTFGKEATRGGVYESCYYLMNRELYLNCVRYGTQLHSFFLEATKQVLESDDKLRRFRIPEEYWPRIRHSWKTQPHAITGRFDFVFDENTQEFKCFEYNADSASTLLECAVIQEKWANSVGLDDNATRSSGKFMPQTLVRAWEMTGLKGRVHFLVDDDGEERYTALYVMEKAREAGIDAKLCVMFDEFHFDEKGAVVDSDGIPVTAVWKTWMWETAISDHQAAREQRGAEWKPTPKDKVRLCDILLGNNWDIRVFEPMWKLIPSNKAILPIIYNNHPDHPAILPASYELTDELRRTGYAKKPIVGRVGRNVTVTEPDGKVLAESDGNFSNRDMVYQQLFRIPKRGDYYAILGGWMLGDTYSGTGVREDKKLITGLESPFGPVRIQM,seq_d4d223df4e4dddf7,"9,10-phenanthroquinone" +fold1_MD_idx004632,test,NCc1ccccc1,MSNKCDVVVVGGGISGMAAAKLLHDSGLNVVVLEARDRVGGRTYTLRNQKVKYVDLGGSYVGPTQNRILRLAKELGLETYKVNEVERLIHHVKGKSYPFRGPFPPVWNPITYLDHNNFWRTMDDMGREIPSDAPWKAPLAEEWDNMTMKELLDKLCWTESAKQLATLFVNLCVTAETHEVSALWFLWYVKQCGGTTRIISTTNGGQERKFVGGSGQVSERIMDLLGDRVKLERPVIYIDQTRENVLVETLNHEMYEAKYVISAIPPTLGMKIHFNPPLPMMRNQMITRVPLGSVIKCIVYYKEPFWRKKDYCGTMIIDGEEAPVAYTLDDTKPEGNYAAIMGFILAHKARKLARLTKEERLKKLCELYAKVLGSLEALEPVHYEEKNWCEEQYSGGCYTTYFPPGILTQYGRVLRQPVDRIYFAGTETATHWSGFMEGAVEAGERAAREILHAMGKIPEDEIWQSEPESVDVPAQPITTTFLERHLPSVPGLLRLIGLTTIFSATALGFLAHKRGLLVRV,seq_2d4423fbcb60be5a,nadph +fold1_MD_idx004634,test,NCCc1ccccc1,MSNKCDVVVVGGGISGMAAAKLLHDSGLNVVVLEARDRVGGRTYTLRNQKVKYVDLGGSYVGPTQNRILRLAKELGLETYKVNEVERLIHHVKGKSYPFRGPFPPVWNPITYLDHNNFWRTMDDMGREIPSDAPWKAPLAEEWDNMTMKELLDKLCWTESAKQLATLFVNLCVTAETHEVSALWFLWYVKQCGGTTRIISTTNGGQERKFVGGSGQVSERIMDLLGDRVKLERPVIYIDQTRENVLVETLNHEMYEAKYVISAIPPTLGMKIHFNPPLPMMRNQMITRVPLGSVIKCIVYYKEPFWRKKDYCGTMIIDGEEAPVAYTLDDTKPEGNYAAIMGFILAHKARKLARLTKEERLKKLCELYAKVLGSLEALEPVHYEEKNWCEEQYSGGCYTTYFPPGILTQYGRVLRQPVDRIYFAGTETATHWSGWMEGAVEAGERAAREILHAMGKIPEDEIWQSEPESVDVPAQPITTTFLERHLPSVPGLLRLIGLTTIFSATALGFLAHKRGLLVRV,seq_523faf4bcd069ed4,fad +fold1_MD_idx004635,test,NCCc1ccc([N+](=O)[O-])cc1,MSNKCDVVVVGGGISGMAAAKLLHDSGLNVVVLEARDRVGGRTYTLRNQKVKYVDLGGSYVGPTQNRILRLAKELGLETYKVNEVERLIHHVKGKSYPFRGPFPPVWNPITYLDHNNFWRTMDDMGREIPSDAPWKAPLAEEWDNMTMKELLDKLCWTESAKQLATLFVNLCVTAETHEVSALWFLWYVKQCGGTTRIISTTNGGQERKFVGGSGQVSERIMDLLGDRVKLERPVIYIDQTRENVLVETLNHEMYEAKYVISAIPPTLGMKIHFNPPLPMMRNQMITRVPLGSVIKCIVYYKEPFWRKKDYCGTMIIDGEEAPVAYTLDDTKPEGNYAAIMGFILAHKARKLARLTKEERLKKLCELYAKVLGSLEALEPVHYEEKNWCEEQYSGGCYTTYFPPGILTQYGRVLRQPVDRIYFAGTETATHWSGFMEGAVEAGERAAREILHAMGKIPEDEIWQSEPESVDVPAQPITTTFLERHLPSVPGLLRLIGLTTIFSATALGFLAHKRGLLVRV,seq_2d4423fbcb60be5a,br- +fold1_MD_idx004638,test,NCc1ccccc1,MSNKCDVVVVGGGISGMAAAKLLHDSGLNVVVLEARDRVGGRTYTLRNQKVKYVDLGGSYVGPTQNRILRLAKELGLETYKVNEVERLIHHVKGKSYPFRGPFPPVWNPITYLDHNNFWRTMDDMGREIPSDAPWKAPLAEEWDNMTMKELLDKLCWTESAKQLATLFVNLCVTAETHEVSALWFLWYVKQCGGTTRIISTTNGGQERKFVGGSGQVSERIMDLLGDRVKLERPVIYIDQTRENVLVETLNHEMYEAKYVISAIPPTLGMKIHFNPPLPMMRNQMITRVPLGSVIKCIVYYKEPFWRKKDYCGTMIIDGEEAPVAYTLDDTKPEGNYAAIMGFILAHKARKLARLTKEERLKKLCELYAKVLGSLEALEPVHYEEKNWCEEQYSGGCYTTYFPPGILTQYGRVLRQPVDRIYFAGTETATHWSGHMEGAVEAGERAAREILHAMGKIPEDEIWQSEPESVDVPAQPITTTFLERHLPSVPGLLRLIGLTTIFSATALGFLAHKRGLLVRV,seq_3d5f893b9ab0dadb,methyl red +fold1_MD_idx004647,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MSVGFIGAGQLAYALARGFTAAGILSAHKIIASSPEMNLPTVSALRKMGVNLTRSNKETVKHSDVLFLAVKPHIIPFILDEIGADVQARHIVVSCAAGVTISSVEKKLMAFQPAPKVIRCMTNTPVVVQEGATVYATGTHALVEDGQLLEQLMSSVGFCTEVEEDLIDAVTGLSGSGPAYAFMALDALADGGVKMGLPRRLAIQLGAQALLGAAKMLLDSEQHPCQLKDNVCSPGGATIHALHFLESGGFCSLLINAVEASCIRTRELQSMADQEKISPAALKKTLLDRVKLESPTVSTLTPSSPGKLLTRSLALGGKKD,seq_766ffc0b0df1bf6d,1-nitrobutane +fold1_WT_idx004651,test,N[C@H](CCC(=O)O)C(=O)O,MADYQGKNVVIIGLGLTGLSCVDFFLARGVTPRVMDTRMTPPGLDKLPEAVERHTGSLNDEWLMAADLIVASPGIALAHPSLSAAADAGIEIVGDIELFCREAQAPIVAITGSNGKSTVTTLVGEMAKAAGVNVGVGGNIGLPALMLLDDECELYVLELSSFQLETTSSLQAVAATILNVTEDHMDRYPFGLQQYRAAKLRIYENAKVCVVNADDALTMPIRGADERCVSFGVNMGDYHLNHQQGETWLRVKGEKVLNVKEMKLSGQHNYTNALAALALADAAGLPRASSLKALTTFTGLPHRFEVVLEHNGVRWINDSKATNVGSTEAALNGLHVDGTLHLLLGGDGKSADFSPLARYLNGDNVRLYCFGRDGAQLAALRPEVAEQTETMEQAMRLLAPRVQPGDMVLLSPACASLDQFKNFEQRGNEFARLAKELG,seq_576774cd88606e7d,nadph +fold1_MD_idx004651,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MDWQKSLTLIVALTLSRGIGLKNDLPWKLKSDMMFFKRVTSGLLVTRSTGQMNVVLMGRKTWESLPAHFRPLKNRINVVISRQEVLDLGGGAYHARSLDDALALLSQIYDSTSKIQLNRVFVIGGGELYKAAMEHSRLNRIIATVIHNEVDCDVFFPIDFRSSQSCLPWRKQDHSVLEAWVGSKVPQGKINENGFIYEFEMWIRDI,seq_e29df02aaa7b03b8,nadph +fold1_MD_idx004660,test,N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2,MIVSFMVAMDENRVIGKDNNLPWRLPSELQYVKKTTMGHPLIMGRKNYEAIGRPLPGRRNIIVTRNEGYHVEGCEVAHSVEEVFELCKNEEEIFIFGGAQIFDLFLPYVDKLYITKIHHAFEGDTFFPEMDMTNWKEVFVEKGLTDEKNPYTYYYHVYEKQQ,seq_852e07219cee8ea6,nad+ +fold1_WT_idx004662,test,N=C(O)CC[C@H](N)C(=O)O,MSTKYIFVTGGGTSSMGKGIVAASLGRLLKNRGLKVTVQKFDPYLNIDPGTMSPYQHGEVFVTDDGAETDLDLGHYERFIDINLNKYSNVTSGKVYSEILRKERKGEYLGATVQMVPHVTNMLKEKIKRAATTTDADIIITEVGGTVGDMESLPFIEALRQMKAEVGADNVMYIHTVPILHLRAAGELKTKIAQNATKTLREYGIQANMLVLRSEVPITTEMRDKIAMFCDVAPEAVIQSLDVEHLYQIPLNLQAQNMDQIVCDHLKLDAPKADMTEWSAMVDHVMNLKKKVKIALVGKYVELPDAYISVTEALKHAGYSSDAEVDINWVNANDVTDENVAELVGDAAGIIVPGGFGHRGTEGKIAAIKYARENDVPMLGICLGMQLTAVEFARNVLGLEGAHSFELDPETKYPVIDIMRDQVDVEDMGGTLRLGLYPAKLKNGSRAKAAYNDAEVVQRRHRHRYEFNNKFREDFEKAGFVFSGVSPDNRLVEIVELSDKKFFVACQYHPELQSRPNRPEELYTEFIRVAVENSK,seq_f23433ee39890b35,nad+ +fold1_WT_idx004663,test,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MSTKYIFVTGGGTSSMGKGIVAASLGRLLKNRGLKVTVQKFDPYLNIDPGTMSPYQHGEVFVTDDGAETDLDLGHYERFIDINLNKYSNVTSGKVYSEILRKERKGEYLGATVQMVPHVTNMLKEKIKRAATTTDADIIITEVGGTVGDMESLPFIEALRQMKAEVGADNVMYIHTVPILHLRAAGELKTKIAQNATKTLREYGIQANMLVLRSEVPITTEMRDKIAMFCDVAPEAVIQSLDVEHLYQIPLNLQAQNMDQIVCDHLKLDAPKADMTEWSAMVDHVMNLKKKVKIALVGKYVELPDAYISVTEALKHAGYSSDAEVDINWVNANDVTDENVAELVGDAAGIIVPGGFGHRGTEGKIAAIKYARENDVPMLGICLGMQLTAVEFARNVLGLEGAHSFELDPETKYPVIDIMRDQVDVEDMGGTLRLGLYPAKLKNGSRAKAAYNDAEVVQRRHRHRYEFNNKFREDFEKAGFVFSGVSPDNRLVEIVELSDKKFFVACQYHPELQSRPNRPEELYTEFIRVAVENSK,seq_f23433ee39890b35,nad+ +fold1_WT_idx004672,test,O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,MGNNVVVLGTQWGDEGKGKIVDLLTERAKYVVRYQGGHNAGHTLVINGEKTVLHLIPSGILRENVTSIIGNGVVLSPAALMKEMKELEDRGIPVRERLLLSEACPLILDYHVALDNAREKARGAKAIGTTGRGIGPAYEDKVARRGLRVGDLFDKETFAEKLKEVMEYHNFQLVNYYKAEAVDYQKVLDDTMAVADILTSMVVDVSDLLDQARQRGDFVMFEGAQGTLLDIDHGTYPYVTSSNTTAGGVATGSGLGPRYVDYVLGILKAYSTRVGAGPFPTELFDETGEFLCKQGNEFGATTGRRRRTGWLDTVAVRRAVQLNSLSGFCLTKLDVLDGLKEVKLCVAYRMPDGREVTTTPLAADDWKGVEPIYETMPGWSESTFGVKDRSGLPQAALNYIKRIEELTGVPIDIISTGPDRTETMILRDPFDA,seq_042eaef584bc5896,dihydrolipoamide +fold1_WT_idx004676,test,N[C@@H](CC(=O)O)C(=O)O,MGNNVVVLGTQWGDEGKGKIVDLLTERAKYVVRYQGGHNAGHTLVINGEKTVLHLIPSGILRENVTSIIGNGVVLSPAALMKEMKELEDRGIPVRERLLLSEACPLILDYHVALDNAREKARGAKAIGTTGRGIGPAYEDKVARRGLRVGDLFDKETFAEKLKEVMEYHNFQLVNYYKAEAVDYQKVLDDTMAVADILTSMVVDVSDLLDQARQRGDFVMFEGAQGTLLDIDHGTYPYVTSSNTTAGGVATGSGLGPRYVDYVLGILKAYSTRVGAGPFPTELFDETGEFLCKQGNEFGATTGRRRRTGWLDTVAVRRAVQLNSLSGFCLTKLDVLDGLKEVKLCVAYRMPDGREVTTTPLAADDWKGVEPIYETMPGWSESTFGVKDRSGLPQAALNYIKRIEELTGVPIDIISTGPDRTETMILRDPFDA,seq_042eaef584bc5896,dihydrolipoamide +fold1_MD_idx004676,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MTRAEVGLVWAQSTSGVIGRGGDIPWSVPENLTRFKEVTMGHTVIMGRRTWESLPAKVRPLPGRRNVVVSRRPDFVAEGARVAGSLEAALAYAGSDPAPWVIGGAQIYLLALPHATRCEVTEIEIDLRRDDDDALAPALDDSWVGETGEWLASRSGLRYRFHSYRRDPRSSVRGCSPSRPS,seq_766d7a679558c55e,dihydrolipoamide +fold1_MD_idx004677,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MTRAEVGLVWAQSTSGVIGRGGDIPWSVPELLTRFKEVTMGHTVIMGRRTWESLPAKVRPLPGRRNVVVSRRPDFVAEGARVAGSLEAALAYAGSDPAPWVIGGAQIYLLALPHATRCEVTEIEIDLRRDDDDALAPALDDSWVGETGEWLASRSGLRYRFHSYRRDPRSSVRGCSPSRPS,seq_0e3855947079b929,dihydrolipoamide +fold1_WT_idx004679,test,N=C(O)OP(=O)(O)O,MIKSALLVLEDGTQFHGRAIGATGSAVGEVVFNTSMTGYQEILTDPSYSRQIVTLTYPHIGNVGTNDADEESSQVHAQGLVIRDLPLIASNFRNTEDLSSYLKRHNIVAIADIDTRKLTRLLREKGAQNGCIIAGDNPDAALALEKARAFPGLNGMDLAKEVTTAEAYSWTQGSWTLTGGLPEAKKEDELPFHVVAYDFGAKRNILRMLVDRGCRLTIVPAQTSAEDVLKMNPDGIFLSNGPGDPAPCDYAITAIQKFLETDIPVFGICLGHQLLALASGAKTVKMKFGHHGGNHPVKDVEKNVVMITAQNHGFAVDEATLPANLRVTHKSLFDGTLQGIHRTDKPAFSFQGHPEASPGPHDAAPLFDHFIELIEQYRKTAK,seq_479d24e88c819f72,dihydrolipoamide +fold1_MD_idx004681,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MNQQKSLTLIVALTTSYGIGRSNSLPWKLKKEISYFSRVTSFVPTFDSFESMNVVLMGRKTWESIPLQSRPLKGRINVVITRNESLDLGNGIHSAKSLDHALELLYRTYGSESSVQINRIFVIGGAQLYKAAMDHPKLDRIMATIIYKDIHCDVFFPLKFRDKEWSSVWKKEKHSDLESWVGTKVPHGKINEDGFDYEFEMWTRDL,seq_31b185638779cec9,2-oxoglutarate +fold1_MD_idx004685,test,N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2,MNQQKSLTLIVALTTSYGIGRSNSLPWKLKKEISYFSRVTSFVPTFDSFESMNVVLMGRKTWESIPLQNRPLKGRINVVITRNESLDLGNGIHSAKSLDHALELLYRTYGSESSVQINRIFVIGGAQLYKAAMDHPKLDRIMATIIYKDIHCDVFFPLKFRDKEWSSVWKKEKHSDLESWVGTKVPHGKINEDGFDYEFEMWTRDL,seq_b9ccb4a90ae10b58,lipoamide +fold1_MD_idx004689,test,N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2,MNQQKSLTLIVALTTSYGIGRSNSLPWKLKKEISYFQRVTSFVPTFDSFESMNVVLMGRKTWESIPLQNRPLKGRINVVITRNESLDLGNGIHSAKSLDHALELLYRTYGSESSVQINRIFVIGGAQLYKAAMDHPKLDRIMATIIYKDIHCDVFFPLKFRDKEWSSVWKKEKHSDLESWVGTKVPHGKINEDGFDYEFEMWTRDL,seq_a9b5fe665fd23805,lipoamide +fold1_MD_idx004704,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MIMIMASKSSPHDLPDVSGLSIAVLGGTGDQGRGLARRFAMAGHEVILGSRSAEAAQAVAAELGEGLPVRGMDNAGAAEAGDVVIVAVPWDGHRALLESLKDVLAGKIVVDCVNPLGFDKRGAYALPVEEGSAAEQAAAILPDSRVVAAFHHVSAVLLLDPEVEKVDLDVLVLGDDREATDVVRALAARIPGVRGVYGGRLRNAHQVEAFTANLISINRRYKAHAGIRITDI,seq_72e36880cfabd6d2,"5-hydroxy-1,4-naphthoquinone" +fold1_WT_idx004707,test,CC(=O)C(=O)c1ccccc1,MDIDRLFSVKGMNAVVLGASSGIGKAIAEMFSEMGGKVVLSDIDEEGLKRLSDSLRSRGHEVNHMKCDITDLNQVKKLVNFSLSVYGNVDALYVTPSINVRKSIENYTYEDFEKVINVNLKGNFMVVKEFLSVMKNNKGGGSVVLFSSIRGTVVEPGQSVYAMTKAGIIQLAKVAAAEYGKYNIRVNVIAPGVVDTPLTRQIKSDPEWFKAYTEKTILKRWATPEEIANVALFLAMPASSYITGTVIYVDGGWTAIDGRYDPKV,seq_579c701a1ef848d2,nadph +fold1_WT_idx004712,test,CCCO,MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPWQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNNSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP,seq_c710a069269a44b2,sulfite +fold1_MD_idx004713,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MAAKIIDGKTIAQQVRSEVAQKVQARIAAGLRAPGLAVVLVGSNPASQIYVASSRKACEEVGFVSRSYDLPETTSEAELLELIDTLNADNTIDGILVQLPLPAGIDNVKVLERIHPDKDVDGFHPYNVGRLCQRAPRLRPCTPRGIVTLLERYNIDTFGLNAVVIGASNIVGRPMSMELLLAGCTTTVTHRFTKNLRHHVENADLLIVAVGKPGFIPGDWIKEGAIVIDVGINRLENGKVVGDVVFEDAAKRASYITPVPGGVGPMTVATLIENTLQACVEYHDPQDE,seq_b0c963cd983c65ae,sulfite +fold1_MD_idx004715,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MSFFHASQRDALNQSLAEVQGQINVSFQFFPPRTSEMEQTLWNSIDRLSSLKPKFVSVTYGANSGERDRTHSIIKGIKDRTGLEAAPHLTCIDATPDELRTIARDYWNNGIRHIVALRGDLPPGSGKPEMYASDLVTLLKEVADFDISVAAYPEVHPEAKSAQADLLNLKRKVDAGANRAITQFFFDVESYLRFRDRCVSAGIDVEIIPGILPVSNFKQAKKFADMTNVRIPAWMAQMFDGLDDDAETRKLVGANIAMDMVKILSREGVKDFHFYTLNRAEMSYAICHTLGVRPGL,seq_122aa72169dcdd76,dabsyl-l-methionine (r)-sulfoxide +fold1_MD_idx004719,test,NCCCNCCCCNCCCN,MQSCESSGDSADDPLSRGLRRRGQPRVVVIGAGLAGLAAARALLEQGFTDVTVLEASSHIGGRVQSVRLGDTTFELGATWIHGSHGNPIYQLAEANGLLEETTDGERSVGRISLYSKNGVACYLTNRGCRIPKDVVEEFSDLYNEVYNMTQEFFRHGKPVNAESQNSVGVFTREKVRNRIRDDPDDTEATKRLKLAMIQQYLKVESCESSSHSIDEVSLSAFGEWTEIPGAHHIIPSGFMRVVELLAEGIPPHVIQLGKPVRCIHWDQASAHPRGPEIEPRGEGDHNHDTGEGGQSGENPQQGRWDEDEPWPVVVECEDCEVIPADHVIVTVSLGVLKRQYTSFFRPCLPTEKVAAIHRLGIGTTDMIFLEFEEPFWGPECNSLQFVWEDEAESCTLTYPPELWYRKICGFDVLYPPERYGHVLSGWICGEEALVMERCDDEAVAEICTEMLRQFTGNPNIPKPRRILRSAWGSNPYFRGSYSYTQVGSSGADVEKLAKPLPYTESSKTAPMQVLFSGEATHRKYYSTTHGALLSGQREAARLIEMYRDLFQQGP,seq_3f734dd38d2e0107,reduced glutathione +fold1_MD_idx004723,test,CC(O)=NCCCNCCCCNCCCN,MNTVSPAKKKVIIIGAGIAGLKAASTLHQNGIQDCLVLEARDRVGGRLQTVTGYQGRKYDIGASWHHDTLTNPLFLEEAQLSLNDGRTRFVFDNDNFIYIDEERGRVDHDKELLLEIVDNEMSKFAELEFHQHLGVSDCSFFQLVMKYLLQRRQFLTNDQIRYLPQLCRYLELWHGLDWKLLSAKDTYFGHQGRNAFALNYDSVVQRIAQSFPQNWLKLSCEVKSITREPSKNVTVNCEDGTVYNADYVIITVPQSVLNLSVQPEKNLRGRIEFQPPLKPVIQDAFDKIHFGALGKVIFEFEECCWSNESSKIVTLANSTNEFVEIVRNAENLDELDSMLEREDSQKHTSVTCWSQPLFFVNLSKSTGVASFMMLMQAPLTNHIESIREDKERLFSFFQPVLNKIMKCLDSEDVIDGMRPIENIANANKPVLRNIIVSNWTRDPYSRGAYSACFPGDDPVDMVVAMSNGQDSRIRFAGEHTIMDGAGCAYGAWESGRREATRISDLLK,seq_1a902b2d9d21caf3,dehydroascorbate +fold1_MD_idx004724,test,NCCCNCCCCNCCCN,MNTVSPAKKKVIIIGAGIAGLKAASTLHQNGIQDCLVLEARDRVGGRLQTVTGYQGRKYDIGASWHHDTLTNPLFLEEAQLSLNDGRTRFVFDDDNFIYIDEERGRVDHDKELLLEIVDNEMSKFAELEFHQHLGVSDCSFFQLVMKYLLQRRQFLTNDQIRYLPQLCRYLELWHGLDWKLLSAKDTYFGHQGRAAFALNYDSVVQRIAQSFPQNWLKLSCEVKSITREPSKNVTVNCEDGTVYNADYVIITVPQSVLNLSVQPEKNLRGRIEFQPPLKPVIQDAFDKIHFGALGKVIFEFEECCWSNESSKIVTLANSTNEFVEIVRNAENLDELDSMLEREDSQKHTSVTCWSQPLFFVNLSKSTGVASFMMLMQAPLTNHIESIREDKERLFSFFQPVLNKIMKCLDSEDVIDGMRPIENIANANKPVLRNIIVSNWTRDPYSRGAYSACFPGDDPVDMVVAMSNGQDSRIRFAGEHTIMDGAGCAYGAWESGRREATRISDLLK,seq_12a95fb33a40374d,dehydroascorbate +fold1_WT_idx004731,test,CC1CCCC(=O)C1,MDIDRLFSVKGMNAVVLGASSGIGKAIAEMFSEMGGKVVLSDIDEEGLKRLSDSLRSRGHEVNHMKCDITDLNQVKKLVNFSLSVYGNVDALYVTPSINVRKSIENYTYEDFEKVINVNLKGNFMVVKEFLSVMKNNKGGGSVVLFSSIRGTVVEPGQSVYAMTKAGIIQLAKVAAAEYGKYNIRVNVIAPGVVDTPLTRQIKSDPEWFKAYTEKTILKRWATPEEIANVALFLAMPASSYITGTVIYVDGGWTAIDGRYDPKV,seq_579c701a1ef848d2,kcl +fold1_WT_idx004734,test,COc1ccc(CC(C)=O)cc1,MKAARLHEYNKPLRIEDVDYPRLEGRFDVIVRIAGAGVCHTDLHLVQGMWHELLQPKLPYTLGHENVGYIEEVAEGVEGLEKGDPVILHPAVTDGTCLACRAGEDMHCENLEFPGLNIDGGFAEFMRTSHRSVIKLPKDISREKLVEMAPLADAGITAYRAVKKAARTLYPGAYVAIVGVGGLGHIAVQLLKVMTPATVIALDVKEEKLKLAERLGADHVVDARRDPVKQVMELTRGRGVNVAMDFVGSQATVDYTPYLLGRMGRLIIVGYGGELRFPTIRVISSEVSFEGSLVGNYVELHELVTLALQGKVRVEVDIHKLDEINDVLERLEKGEVLGRAVLIP,seq_79a3dd77e8cc6fe7,kcl +fold1_MD_idx004734,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,STPAITLENPDIKYPLRLIDKEVVNHDTRRFRFALPSPEHILGLPVGQHIYLSARIDGNLVIRPYTPVSSDDDKGFVDLVIKVYFKDTHPKFPAGGKMSQYLESMKIGDTIEFRGPNGLLVYQGKGKFAIRPDKKSSPVIKTVKSVGMIAGGTGITPMLQVIRAIMKDPDDHTVCHLLFANQTEKDILLRPELEELRNEHSARFKLWYTVDRAPEAWDYSQGFVNEEMIRDHLPPPEEEPLVLMCGPPPMIQYACLPNLERVGHPKERCFA,seq_b8793b956cb8441e,kcl +fold1_WT_idx004741,test,O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,MFSDLKGKRILITGSTEGIGMATAIELARYGAVVGLNSHVDPADPALLLGKLREAGGDGAFFRADITKTAECQRLVSAFVERFDGIDVLINNAGGLAGRSNLENIDDAFYDRVMDLNGRSVLMMTKFAIPHLRASAKASGTTSAVISTGSIAAREGGGIGAGVYAASKAWLHDIHRNWVKEFTKDSIRFNIVAPGTVDTAFHADKSDELKTRIANSIPMGRFGTVQELAPAYVFFASHAASGYITGQILDVNGGQICP,seq_191dea6789f351cf,s-adenosyl-l-methionine +fold1_WT_idx004743,test,O=C([O-])[C@H](O)[C@H](O)[C@H](O)CO,MFSDLKGKRILITGSTEGIGMATAIELARYGAVVGLNSHVDPADPALLLGKLREAGGDGAFFRADITKTAECQRLVSAFVERFDGIDVLINNAGGLAGRSNLENIDDAFYDRVMDLNGRSVLMMTKFAIPHLRASAKASGTTSAVISTGSIAAREGGGIGAGVYAASKAWLHDIHRNWVKEFTKDSIRFNIVAPGTVDTAFHADKSDELKTRIANSIPMGRFGTVQELAPAYVFFASHAASGYITGQILDVNGGQICP,seq_191dea6789f351cf,"(r,s)-norcoclaurine" +fold1_MD_idx004752,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MSKIVVVGANHAGTACIKTMLTNYGDANEIVVFDQNSNISFLGCGMALWIGEQIAGPEGLFYSDKEELESLGAKVYMESPVQSIDYDAKTVTALVDGKNHVETYDKLIFATGSQPILPPIKGAEIKEGSLEFEATLENLQFVKLYQNSADVIAKLENKDIKRVAVVGAGYIGVELAEAFQRKGFEVVLIDVVDTCLAGYYDRDLTDLMAKNMEEHGIQLAFGETVKEVAGNGKVEKIITDKNEYDVDMVILAVGFRPNTTLGNGKIDLFRNGAFLVNKRQETSIPGVYAIGDCATIYDNATRDTNYIALASNAVRTGIVAAHNACGTDLEGIGVQGSNGISIYGLHMVSTGLTLEKAKRLGFDAAVTEYTDNQKPEFIEHGNFPVTIKIVYDKDSRRILGAQMAAREDMSMGIHMFSLAIQEGVTIEKLALTDIFFLPHFNKPYNYITMAALGAKD,seq_b834f23ebbb5aa9e,nadph +fold1_MD_idx004753,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MSKIVVVGANHAGTACIKTMLTNYGDANEIVVFDQNSNISFLGCGMALWIGEQIAGPEGLFYSDKEELESLGAKVYMESPVQSIDYDAKTVTALVDGKNHVETYDKLIFATGSQPILPPIKGAEIKEGSLEFEATLENLQFVKLYQNSADVIAKLENKDIKRVAVVGAGYIGVELAEAFQRKGAEVVLIDVVDTCLAGYYDRDLTDLMAKNMEEHGIQLAFGETVKEVAGNGKVEKIITDKNEYDVDMVILAVGFRPNTTLGNGKIDLFRNGAFLVNKRQETSIPGVYAIGDCATIYDNATRDTNYIALASNAVRTGIVAAHNACGTDLEGIGVQGSNGISIYGLHMVSTGLTLEKAKRLGFDAAVTEYTDNQKPEFIEHGNFPVTIKIVYDKDSRRILGAQMAAREDMSMGIHMFSLAIQEGVTIEKLALTDIFFLPHFNKPYNYITMAALGAKD,seq_5c7aa490f46b834b,dump +fold1_MD_idx004756,test,O=C1C(=O)c2ccccc2-c2ccccc21,MDSISLRVALNDGNFIPVLGFGTTVPEKVAKDEVIKATKIAIDNGFRHFESAYLYEVEEEVGQAIRSKIEDGTVKREDIFYTSKLWSTFHRPELVRTCLEKTLKSTQLDYVDLYIIHFPMALQPGDIFFPRDEHGKLLFETVDICDTWEAMEKCKDAGLAKSIGVSNFNCRQLERILNKPGLKYKPVCNQVECHLYLNQSKMLDYCKSKDIILVSYCTLGSSRDKTWVDQKSPVLLDDPVLCAIAKKYKQTPALVALRYQLQRGVVPLIRSFNAKRIKELTQVFEFQLASEDMKALDGLNRNFRYNNAKYFDDHPNHPFTDE,seq_c900963704439fac,cl- +fold1_WT_idx004757,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MSVARIVFPPLSHVGWGALDQLVPEVKRLGAKHILVITDPMLVKIGLVDQVTSPLRQEGYSVHVYTDVVPEPPLETGEKAVAFARDGKFDLVIGVGGGSALDLAKLAAVLAVHDGSVADYLNLTGTRTLEKKGLPKILIPTTSGTGSEVTNISVLSLETTKDVVTHDYLLADVAIVDPQLTVSVPPRVTAATGIDALTHAVEAYVSVNASPTSDGLAVAAIRLISRSLRKAVANGSDKQARIDMANGSYLAGLAFFNAGVAGVHALAYPLGGQFHIAHGESNAVLLPYVMGYIRQSCTKRMADIFNALGGNSSFLSEVEASYRCVEELERFVADVGIPKTLGGFGIPESALESLTKDAVQQKRLLARSPLPLLEADIRAIYEAAFAGTIVEPHKA,seq_a4307a9e9ac3abfc,cl- +fold1_WT_idx004767,test,CC=O,MKAAVVEQFKEPLKIKEVEKPTISYGEVLVRIKACGVCHTDLHAAHGDWPVKPKLPLIPGHEGVGIVEEVGPGVTHLKVGDRVGIPWLYSACGHCDYCLSGQETLCEHQKNAGYSVDGGYAEYCRAAADYVVKIPDNLSFEEAAPIFCAGVTTYKALKVTGAKPGEWVAIYGIGGLGHVAVQYAKAMGLNVVAVDIGDEKLELAKELGADLVVNPLKEDAAKFMKEKVGGVHAAVVTAVSKPAFQSAYNSIRRGGACVLVGLPPEEMPIPIFDTVLNGIKIIGSIVGTRKDLQEALQFAAEGKVKTIIEVQPLEKINEVFDRMLKGQINGRVVLTLEDK,seq_edcef035dfe8c5f3,s-adenosyl-l-methionine +fold1_MD_idx004771,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MVKTVAVMVGSLRKDSLNHKLMKVLQKLAEGRLEFHLLHIGDLPHYNDDLWADAPESVLRLKDRIEHSDAVLAITPEYNRSYPGMIKNAIDWATRPYGQNSWKGKPAAVIGTSPGVIFAALAQARLKNDLLHVGTVMMSMPEAYIQWHAEAYAADGSVTDEKTAKFLQGFVDAFVDWIEKHG,seq_3a7f23d01752181d,carnosine +fold1_WT_idx004785,test,OC1CCCCCC1,MDIDRLFSVKGMNAVVLGASSGIGKAIAEMFSEMGGKVVLSDIDEEGLKRLSDSLRSRGHEVNHMKCDITDLNQVKKLVNFSLSVYGNVDALYVTPSINVRKSIENYTYEDFEKVINVNLKGNFMVVKEFLSVMKNNKGGGSVVLFSSIRGTVVEPGQSVYAMTKAGIIQLAKVAAAEYGKYNIRVNVIAPGVVDTPLTRQIKSDPEWFKAYTEKTILKRWATPEEIANVALFLAMPASSYITGTVIYVDGGWTAIDGRYDPKV,seq_579c701a1ef848d2,quercetin +fold1_MD_idx004793,test,CN(C)c1ccc(N=Nc2ccccc2C(=O)O)cc1,MSRILAVHASPRGERSQSRRLAEVFLAAYREAHPQARVARREVGRVPLPAVTEAFVAAAFHPQPEQRSLAMQADLALSDQLVGELFDSDLLVISTPMYNFSVPSGLKAWIDQIVRLGVTFDFVLDNGVAQFRPLLRGKRALIVTSRGGHGFGPGGENQAMNHADPWLRTALGFIGIDEVTVVAAEGEESGGRSFEDSCDEAEQRLLALARSA,seq_7dc9fc7b9e45ba79,phenylethanolamine +fold1_MD_idx004794,test,O=C(O)CCNC(=O)c1ccc(N=Nc2ccc(O)c(C(=O)O)c2)cc1,MSRILAVHASPRGERSQSRRLAEVFLAAYREAHPQARVARREVGRVPLPAVTEAFVAAAFHPQPEQRSLAMQADLALSDQLVGELFDSDLLVISTPMYNFSVPSGLKAWIDQIVRLGVTFDFVLDNGVAQFRPLLRGKRALIVTSRGGHGFGPGGENQAMNHADPWLRTALGFIGIDEVTVVAAEGEESGGRSFEDSCDEAEQRLLALARSA,seq_7dc9fc7b9e45ba79,l-selenocysteine +fold1_MD_idx004797,test,O=O,MVDFKLSPSQLEARRHAQAFANTVLTKASAEYSTQKDQLSRFQATRPFYREAVRHGLIKAQVPIPLGGTMESLVHESIILEELFAVEPATSITIVATALGLMPVILCDSPSLQEKFLKPFISGEGEPLASLMHSEPNGTANWLQKGGPGLQTTARKVGNEWVISGEKLWPSNSGGWDYKGADLACVVCRVSDDPSKPQDPNVDPATQIAVLLVTRETIANNKKDAYQILGEPELAGHITTSGPHTRFTEFHVPHENLLCTPGLKAQGLVETAFAMSAALVGAMAIGTARAAFEEALVFAKSDTRGGSKHIIEHQSVADKLIDCKIRLETSRLLVWKAVTTLEDEALEWKVKLEMAMQTKIYTTDVAVECVIDAMKAVGMKSYAKDMSFPRLLNEVMCYPLFDGGNIGLKRRQMQRVMALEDYEPWAATYGSSKVDKSRL,seq_d389d0341f1652d7,"5,6,7,8-tetrahydrofolate" +fold1_MD_idx004812,test,N[C@@H](CCC(O)=N[C@H]1CSSC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(O)=NCCCNCCCCN=C(O)CN=C1O)C(=O)O,MSRAYDLVVLGAGSGGLEAGWNAAVTHKKKVAVVDVQATHGPPLFAALGGTCVNVGCVPKKLMVTGAQYMDLIRESGGFGWEMDRESLCPNWKTLIAAKNKVVNSINESYKSMFADTEGLSFHMGFGALQDAHTVVVRKSEDPHSDVLETLDTEYILIATGSWPTRLGVPGDEFCITSNEAFYLEDAPKRMLCVGGGYIAVEFAGIFNGYKPCGGYVDLCYRGDLILRGFDTEVRKSLTKQLGANGIRVRTNLNPTKITKNEDGSNHVHFNDGTEEDYDQVMLAIGRVPRSQALQLDKAGVRTGKNGAVQVDAYSKTSVDNIYAIGDVTNRVMLTPVAINEGAAFVETVFGGKPRATDHTKVACAVFSIPPIGTCGMTEEEAAKNYETVAVYASSFTPLMHNISGSKHKEFMIRIITNESNGEVLGVHMLGDSAPAIIQSVGICMKMGAKISDFHSTIGVHPTSAEELCSMRTPAYFYESGKRVEKLSSNL,seq_d1c6bec1349d172e,"5,10-methylenetetrahydrofolate" +fold1_MD_idx004816,test,CSS(C)(=O)=O,MPKIVVVGAVAGGATCASQIRRLDKESDIIIFEKDRDMSFANCALPYVIGEVVEDRRYALAYTPEKFYDRKQITVKTYHEVIAINDERQTVSVLNRKTNEQFEESYDKLILSPGASANSLGFESDITFTLRNLEDTDAIDQFIKANQVDKVLVVGAGYVSLEVLENLYERGLHPTLIHRSDKINKLMDADMNQPILDELDKREIPYRLNEEINAINGNEITFKSGKVEHYDMIIEGVGTHPNSKFIESSNIKLDRKGFIPVNDKFETNVPNIYAIGDIATSHYRHVDLPASVPLAWGAHRAASIVAEQIAGNDTIEFKGFLGNNIVKFFDYTFASVGVKPNELKQFDYKMVEVTQGAHANFYPGNSPLHLRVYYDTSNRQILRAAAVGKEGADKRIDVLSMAMMNQLTVDELTEFEVAYAPPYSHPKDLINMIGYKAK,seq_d186dd85466ae722,"5,10-methylenetetrahydrofolate" +fold1_WT_idx004820,test,OC[C@@H](O)[C@H](O)CO,MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAQVVAVSRTREDLDSLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVATLQPFLEVTKEACDTSFNVNFRAVVQVSQIVARGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTPMGRANWSDPHKAKVMLDRIPLGKFAEVENVVDTILFLLSNRSSMTTGSALPVDGGFLAT,seq_58e775d6beada24f,"5,10-methylenetetrahydrofolate" +fold1_WT_idx004823,test,O=CC(O)CO,MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVALLQPFLEVTKEACDTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT,seq_2c0bb0df4a8502ca,dump +fold1_MD_idx004824,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O,MAMAMADAHLRSSTSCVPSHCPALVPALATLTSLRKCAFHKPSFPSLVFQSYCLGWASGRGKTAASAVPVTTSGSSIDIKKCNEQARDARLQHLEAQALETLQKTVENFEKPAFPCALIAGGVVILDLLHRIGAFSDNKVKIIFIDTFHLFPETYKFLSEVEERYGFKAHVFHAADVNNKEAYDAKFGSDLFITDIEEYDRICKVEPFSRALKTLEVDAMINGRRRDHGAERAHLEVFEEGKMVKVQPLAYWEFRDCWDYLTKYSLPYHPLHDQGFPSIGDVQSTIPVPREKWFEYAGERSGRFQGLTNPDGSAKTECGIHVGGRT,seq_bc2368d328c487b5,dump +fold1_MD_idx004829,test,O=C1O[C@H]([C@@H](O)CO)C(=O)C1=O,MVLEIAVKAAVGAPDILGDCPFSQRALLTLEEKKIPYKSHLINLSDKPQWFLEVNPEGKVPVVKFDDKWVAASDVIVGILEEKYPEPSLATPPEFASVGSKIFPSFVKFLKSKDPNDGSEQALIEELKALDDHLKAHGPFIAGEKISAVDLSLAPKLYHLEVALAHFKNWTIPDKLTHVLNYIKLLFSRESFEKTKAAKEYIIAGWEPKVNA,seq_1f494707b290af91,dump +fold1_WT_idx004832,test,CC(=O)C(C)=O,MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAQVVAVSRTREDLDSLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVATLQPFLEVTKEACDTSFNVNFRAVVQVSQIVARGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTPMGRANWSDPHKAKVMLDRIPLGKFAEVENVVDTILFLLSNRSSMTTGSALPVDGGFLAT,seq_58e775d6beada24f,dump +fold1_WT_idx004835,test,CCCCCC(=O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MTVTDNPADTAGEATAGRPAFVSRSVLVTGGNRGIGLAIARRLAADGHKVAVTHRGSGAPDDLFGVQCDVTDSAAVDRAFKEVEEHQGPVEVLVANAGISKDAFLMRMTEERFEEVINTNLTGAFRCAQRASRTMQRKRFGRIIFIGSVSGMWGIGNQANYAAAKAGLIGMARSISRELAKAGVTANVVAPGYIDTEMTRALDERIQAGALDFIPAKRVGTAEEVAGAVSFLASEDASYIAGAVIPVDGGMGMGH,seq_9094a0217475335e,dump +fold1_WT_idx004838,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MHYLPVAIVTGATRGIGKAICQKLFQKGLSCIILGSTKESIERTAIDRGQLQSGLSYQRQCAIAIDFKKWPHWLDYESYDGIEYFKDRPPLKQKYSTLFDPCNKWSNNERRYYVNLLINCAGLTQESLSVRTTASQIQDIMNVNFMSPVTMTNICIKYMMKSQRRWPELSGQSARPTIVNISSILHSGKMKVPGTSVYSASKAALSRFTEVLAAEMEPRNIRCFTISPGLVKGTDMIQNLPVEAKEMLERTIGASGTSAPAEIAEEVWSLYSRTALET,seq_c0effdd1bfa97300,dump +fold1_MD_idx004842,test,O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21,MAKDEAKGLLKSEELYKYILETSVYPREPEVLRELRNITHNHPQAYMATAPDAGQLMGMLLNLVNARKTIEVGVFTGYSLLLTALTLPEDGKVIAIDMNRDSYEIGLPVIKKAGVEHKIDFKESEALPALDELLNNKVNEGGFDFAFVDADKLNYWNYHERLIRLIKVGGIIVYDNTLWGGSVAEPDSSTPEFMKEVKKATLELNKKLSADQRVQISQAALGDGITICRRLY,seq_0c741f8a7ea8aa2e,dump +fold1_WT_idx004842,test,CC(=O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MHYLPVAIVTGATRGIGKAICQKLFQKGLSCIILGSTKESIERTAIDRGQLQSGLSYQRQCAIAIDFKKWPHWLDYESYDGIEYFKDRPPLKQKYSTLFDPCNKWSNNERRYYVNLLINCAGLTQESLSVRTTASQIQDIMNVNFMSPVTMTNICIKYMMKSQRRWPELSGQSARPTIVNISSILHSGKMKVPGTSVYSASKAALSRFTEVLAAEMEPRNIRCFTISPGLVKGTDMIQNLPVEAKEMLERTIGASGTSAPAEIAEEVWSLYSRTALET,seq_c0effdd1bfa97300,dump +fold1_MD_idx004848,test,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)c(O)c(O)c12,MDFAVMKQVKNTGLLQSEELCQYILRTSVYPREAGFLKELREANESHPDSYMSTSPLAGQLMSFVLKLVNAKKTIEVGVFTGYSLLLTALSIPDDGKITAIDFDREAYEIGLPFIRKAGVEHKINFIESDAMLALDNLLQGQESEGSYDFGFVDADKPNYIKYHERLMKLVKVGGIVAYDNTLWGGTVAQPESEVPDFMKENREAVIELNKLLAADPRIEIVHLPLGAGITFCRRLY,seq_a61a46c5e717862f,"5,10-methylenetetrahydrofolate" +fold1_WT_idx004854,test,OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO,MYMEKLRLDGRVAVVTGGAQNIGLACVTALAEAGARVIIADLDETLAAQSAEDLRKQDLNVDSIRMDVTSTESVQSAIKTLHEKEGHLDILVACAGICISEVKAEDMTDGQWLKQVDINLNGMFRCCQAVGRIMIEQKKGAIVAIGSMSGQIVNRPQQQAAYNASKAGVHQYIRSLAAEWAPHGIRANAVAPTYIETTLTRFGMEKPELYDAWIAGTPMGRVGQPDEVASVVQFLASDAASLMTGAIVNVDAGFTVW,seq_5e118eb03e497f30,"5,10-methylenetetrahydrofolate" +fold1_MD_idx004855,test,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MNEKNIKHSQNFITSKHNIDKIMTNIRLNEHDNIFEIGSGKGHFTLELVQRCNFVTAIEIDHKLCKTTENKLVDHDNFQVLNKDILQFKFPKNQSYKIFGNIPYNISTDIIRKIVFDSIADEIYLIVEYGFAKRLLNTKRSLALFLMAEVDISILSMVPREYFHAKPKVNSSLIRLNRKKSRISHKDKQKYNYFVMKWVNKEYKKIFTKNQFNNSLKHAGIDDLNNISFEQFLSLFNSYKLFNK,seq_25805a5da8861d31,"5,10-methylenetetrahydrofolate" +fold1_MD_idx004863,test,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MNEKNIKHSQNFITSKHNIDKIMTNIRLNEHDNIFEIGSGKGHFTLELVQRCNFVTAIEIDHKLCKTTENKLVDHDNFQVLNKDILQFKFPKNQSYKIFGNIPYNISTDIIAKIVFDSIADEIYLIVEYGFAKRLLNTKRSLALFLMAEVDISILSMVPREYFHPKPKVNSSLIRLNRKKSRISHKDKQKYNYFVMKWVNKEYKKIFTKNQFNNSLKHAGIDDLNNISFEQFLSLFNSYKLFNK,seq_ec9e0391154f199c,s-adenosyl-l-methionine +fold1_WT_idx004865,test,OC[C@H](O)C(O)[C@@H](O)CO,MTPNPSLVLNKVNDITFETLEAPTLLEPNEVMVEVKKTGICGSDIHYYSHGKIGDFVLTQPMVLGHESAGVVTAVGPKVTSLKVGDRVAIEPGVPSRFSDEYKSGHYQLCPHIVFAATPDPKHGSPSPPGTLCKYYKSPEDFLVKLPDCVSLELGAMVEPLSVGVHGCRQAKVTFGDVVVVFGGGPVGLLAAAAATKFGAAKVMVVDVIDDKLKMALEVGVATHTFNSKSGGADDLVKELGERPDVVIECTGAEVCINLGIESLKMGGRFSQVGNATRPVSFPIVAFSSRELTLYGSFRYGYNDYKTSVAILEHNYRNGRENAAIDFEKLITHRFKFEDAKKAYDYIRDGNVAVKVIIDGPE,seq_d6a07220c80d578e,s-adenosyl-l-methionine +fold1_MD_idx004871,test,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MNEKNIKHSQNFITSKHNIDKIMTNIRLNEHDNIFEIGSGKGHFTLELVQRCNFVTAIEIDHKLCKTTENKLVDHDNFQVLNKDILQFKFPKNQSYKIFGNIPYNISTDIIRKIVFDSIADEIYLIVEYGFAKRLLNTKRSLALFLMAEVDISILSMVPREYFHPKPKVNSSLIRLNRKKSRISHKDKQKYNYFVMKWVNKEYKKIFTANQFNNSLKHAGIDDLNNISFEQFLSLFNSYKLFNK,seq_9aa2fd5215e7074a,tryptamine +fold1_WT_idx004884,test,OC1CCOc2ccccc21,MGLFAGKGVLVTGGARGIGRAIAQAFAREGALVALCDLRPEGKEVAEAIGGAFFQVDLEDERERVRFVEEAAYALGRVDVLVNNAAIAAPGSALTVRLPEWRRVLEVNLTAPMHLSALAAREMRKVGGGAIVNVASVQGLFAEQENAAYNASKGGLVNLTRSLALDLAPLRIRVNAVAPGAIATEAVLEAIALSPDPERTRRDWEDLHALRRLGKPEEVAEAVLFLASEKASFITGAILPVDGGMTASFMMAGRPV,seq_a25cbf7acc4b4679,s-adenosyl-l-methionine +fold1_MD_idx004887,test,Cc1cc([O-])cc2c(C(=O)O)c(O)ccc12,MGKRAAHIGLWALADLATPMAVRVAATLRVADHIAAGHRTAAEIASAAGAHADSLDRLLRHLVAVGLFTRDGQGVYGLTEFGEQLRDDHAAGKRKWLDMNSAVGRGDLGFVELAHSIRTGQPAYPVRYGTSFWEDLGSDPVLSASFDTLMSHHLELDYTGIAAKYDWAALGHVVDVGGGSGGLLSALLTAHEDLSGTVLDLQGPASAAHRRFLDTGLSGRAQVVVGSFFDPLPAGAGGYVLSAVLHDWDDLSAVAILRRCAEAAGSGGVVLVIEAVAGDEHAGTGMDLRMLTYFGGKERSLAELGELAAQAGLAVRAAHPISYVSIVEMTAL,seq_7d037b718049e545,s-adenosyl-l-methionine +fold1_WT_idx004888,test,N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,MGLFAGKGVLVTGGARGIGRAIAQAFAREGALVALCDLRPEGKEVAEAIGGAFFQVDLEDERERVRFVEEAAYALGRVDVLVNNAAIAAPGSALTVRLPEWRRVLEVNLTAPMHLSALAAREMRKVGGGAIVNVASVQGLFAEQENAAYNASKGGLVNLTRSLALDLAPLRIRVNAVAPGAIATEAVLEAIALSPDPERTRRDWEDLHALRRLGKPEEVAEAVLFLASEKASFITGAILPVDGGMTASFMMAGRPV,seq_a25cbf7acc4b4679,s-adenosyl-l-methionine +fold1_WT_idx004895,test,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,MGLFAGKGVLVTGGARGIGRAIAQAFAREGALVALCDLRPEGKEVAEAIGGAFFQVDLEDERERVRFVEEAAYALGRVDVLVNNAAIAAPGSALTVRLPEWRRVLEVNLTAPMHLSALAAREMRKVGGGAIVNVASVQGLFAEQENAAYNASKGGLVNLTRSLALDLAPLRIRVNAVAPGAIATEAVLEAIALSPDPERTRRDWEDLHALRRLGKPEEVAEAVLFLASEKASFITGAILPVDGGMTASFMMAGRPV,seq_a25cbf7acc4b4679,l-serine +fold1_WT_idx004914,test,CC1(C)COC(=O)C1=O,MTSHTHPVKLSRTFKTKAGDELSIGTGTGTKWKKDSKLDEINQELVDQILLAIKLGYRHIDTAEVYNTQAEVGEAIKKSGIPREQLWITTKYNPGWGDIKASSASPQESIDKALKQLGTDYIDLYLIHQPFFTEENTHGYSLIDTWKILIEAKKQGKIREIGVSNFAIKHLEALKKVSEPEYYPVVNQIESHPFLQDQSKNITKYSQENGILVEAFSPLTPASRLDANPLTDYLEELVKKYNKTPGQLLLRYTLQRGILPITTSAKESRIKESLDVFDFELTKEEFDKITEIGNANPHRVFFHEAFKDL,seq_4efa417759f1dddf,l-serine +fold1_MD_idx004920,test,C[N+](C)(C)CC(=O)[O-],MAPIAGKKAKRGILERLNAGAVVIGDGGFVFALEKRGYVKAGPWTPEAAVEHPEAVRQLHREFLRAGSNVMQTFTFYASEDKLENRGNYVAEKISGQKVNEAACDIARQVADEGDALVAGGVSQTPSYLSCKSETEVKKIFHQQLEVFMKKNVDFLIAEYFEHVEEAVWAVEALKTSGKPIAATMCIGPEGDLHGVSPGECAVRLVKAGAAIVGVNCHFDPSTSLQTIKLMKEGLEAARLKAYLMSHALAYHTPDCGKQGFIDLPEFPFGLEPRVATRWDIQKYAREAYNLGVRYIGGCCGFEPYHIRAIAEELAPERGFLPPASEKHGSWGSGLDMHTKPWIRARARKEYWQNLRIASGRPYNPSMSKPDAWGVTKGAAELMQQKEATTEQQLRALFEKQKFKSAQ,seq_7537e864508a2dd5,carbamoyl phosphate +fold1_WT_idx004920,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MSLSVAIIGPGAVGTTIAYELQQSLPHTTLIGRHAKTITYYTVPHAPAQDIVVKGYEDVTNTFDVIIIAVKTHQLDAVIPHLTYLAHEDTLIILAQNGYGQLEHIPFKNVCQAVVYISGQKKGDVVTHFRDYQLRIQDNALTRQFRDLVQDSQIDIVLEANIQQAIWYKLLVNLGINSITALGRQTVAIMHNPEIRILCRQLLLDGCRVAQAEGLNFSEQTVDTIMTIYQGYPDEMGTSMYYDIVHQQPLEVEAIQGFIYRRAREHNLDTPYLDTIYSFLRAYQQNEGHHHHHH,seq_6d2151cfa9d805c5,carbamoyl phosphate +fold1_MD_idx004921,test,N[C@@H](CCS)C(=O)O,MAPIAGKKAKRGILERLNAGEVVIGAGGFVFALEKRGYVKAGPWTPEAAVEHPEAVRQLHREFLRAGSNVMQTFTFYASEDKLENRGNYVAEKISGQKVNEAACDIARQVADEGDALVAGGVSQTPSYLSCKSETEVKKIFHQQLEVFMKKNVDFLIAEYFEHVEEAVWAVEALKTSGKPIAATMCIGPEGDLHGVSPGECAVRLVKAGAAIVGVNCHFDPSTSLQTIKLMKEGLEAARLKAYLMSHALAYHTPDCGKQGFIDLPEFPFGLEPRVATRWDIQKYAREAYNLGVRYIGGCCGFEPYHIRAIAEELAPERGFLPPASEKHGSWGSGLDMHTKPWIRARARKEYWQNLRIASGRPYNPSMSKPDAWGVTKGAAELMQQKEATTEQQLRALFEKQKFKSAQ,seq_2a1010665edbcb1e,carbamoyl phosphate +fold1_MD_idx004923,test,N[C@@H](CCS)C(=O)O,MAPIAGKKAKRGILERLNAGEVVIGDGGFVFALEKRGYVKAGPWTPEAAVEHPEAVRQLHREFLRAGSNVMQTATFYASEDKLENRGNYVAEKISGQKVNEAACDIARQVADEGDALVAGGVSQTPSYLSCKSETEVKKIFHQQLEVFMKKNVDFLIAEYFEHVEEAVWAVEALKTSGKPIAATMCIGPEGDLHGVSPGECAVRLVKAGAAIVGVNCHFDPSTSLQTIKLMKEGLEAARLKAYLMSHALAYHTPDCGKQGFIDLPEFPFGLEPRVATRWDIQKYAREAYNLGVRYIGGCCGFEPYHIRAIAEELAPERGFLPPASEKHGSWGSGLDMHTKPWIRARARKEYWQNLRIASGRPYNPSMSKPDAWGVTKGAAELMQQKEATTEQQLRALFEKQKFKSAQ,seq_15b71d55774a4cf5,carbamoyl phosphate +fold1_WT_idx004930,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MGFLNGKTVIVTGGGRSVLSDGRCGSIGYGIVTAFAKEGANIVITGRNVKKLEDAKEEIERLYGVKVLPVRADVSAGGDNKAVVDEVIKQTIDTFGRIDVLVNNAQASASGVTLEDHTTEQFDLAIYSGLYATFYYMQACLPYLKETKGSVINFASGAGLFGNYGQCAYAAAKEGVRGLTRVAATEWGQFGINVNIICPLAWTAQLENFEKAYPEAFKENVKMPPAGHYGDAEKEIGRVCVQLASPDFKYMSGETITLEGGMGLRP,seq_aace501cb10d65be,carbamoyl phosphate +fold1_WT_idx004933,test,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,MGIFDGKTAIITGGGKARSIGYGIAVAYAKEGANLALTGRNEQKLLDAKEELERLYGIKVLPLQADVTPDEKSEEVVKETVQKVVDTFGRIDVLINNAQASASGIPLSMHMKDHFDLGIYSGLYAVFYYMRACYPYLKETQGSVINFASGAGLFGNAGQSSYAAAKEGIRGISRVAATEWGKDNINVNVVCPLAMTAQLENFKEAYPEAYEKNLKAVPMGRFGDPEKDIGRVCVHLGSPDLKYMSGETLTLEGGMGQRP,seq_cae0bad4a4716f33,carbamoyl phosphate +fold1_WT_idx004941,test,CC(C)=CCC/C(C)=C\CO,MAELGNGKKQASPEEVHPRKAFGWAAKDKSGVLSPFAFSRRNTGADDVTIKILYCGICHSDLHTAKNEWSNAIYPMVPGHEIVGVVTEVGQNVQNFKVGEKVGVGCIVNSCLSCQNCNRDYENYCPRIILTYNSLDVDGTMTYGGYSNMVVVNQHFVIRFPENLPLDKGAPLLCAGITVYSPLKEHGLDVPGKHLGVVGLGGLGHVAVKFGKAFGMKVTVISTSLKKEKEAIERLGADAFLVSSNAEQMQAAMGTMDGIINTVSADHSIAPLAFLLKTHGKMIMVGAPEKPLQLPIFSLILGGKTLAGSCIGGIKATQEMIDFAAKNNITADIELIPISYLNEAMERLTKADVRYRFVIDIGNSLTEA,seq_5b0f9eccf4a55116,l-ornithine +fold1_MD_idx004942,test,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MGKKSRVKTQKSGTGATATVSPKEILNLTSELLQKCSSPAPGPGKEWEEYVQIRTLVEKIRKKQKGLSVTFDGKREDYFPDLMKWASENGASVEGFEMVNFKEEGFGLRATRDIKAEELFLWVPRKLLMTVESAKNSVLGPLYSQDRILQAMGNIALAFHLLCERASPNSFWQPYIQTLPSEYDTPLYFEEDEVRYLQSTQAIHDVFSQYKNTARQYAYFYKVIQTHPHANKLPLKDSFTYEDYRWAVSSVMTRQQQIPTEDGSRVTLALIPLWDMCNHTNGLITTGYNLEDDRCECVALQDFRAGEQIYIFYGTRSNAEFVIHSGFFFDNNSHDRVKIKLGVSKSDRLYAMKAEVLARAGIPTSSVFALHFTEPPISAQLLAFLRVFCMTEEELKEHLLGDSAIDRIFTLGNSEFPVSWDNEVKLWTFLEDRASLLLKTYKTTIEEDKSVLKNHDLSVRAKMAIKLRLGEKEILEKAVKSAAVNREYYRQQMEEKAPLPKYEESNLGLLESSVGDSRLPLVLRNLEEEAGVQDALNIREAISKAKATENGLVNGENSIPNGTRSENESLNQESKRAVEDAKGSSSDSTAGVKE,seq_af45f9cbdd1e21ff,l-ornithine +fold1_MD_idx004943,test,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MGKKSRVKTQKSGTGATATVSPKEILNLTSELLQKCSSPAPGPGKEWEEYVQIRTLVEKIRKKQKGLSVTFDGKREDYFPDLMKWASENGASVEGFEMVNFKEEGFGLRATRDIKAEELFLWVPRKLLMTVESAKNSVLGPLYSQDRILQAMGNIALAFHLLCERASPNSFWQPYIQTLPSEYDTPLYFEEDEVRYLQSTQAIHDVFSQYKNTARQYAYFYKVIQTHPHANKLPLKDSFTYEDYRWAVSSVMTRQDQIPTEDGSRVTLALIPLWDMCNHTNGLITTGYNLEDDRCECVALQDFRAGEQIYIFYGTRSNAEFVIHSGFFFDNNSHDRVKIKLGVSKSDRLYAMKAEVLARAGIPTSSVFALHFTEPPISAQLLAFLRVFCMTEEELKEHLLGDSAIDRIFTLGNSEFPVSWDNEVKLWTFLEDRASLLLKTYKTTIEEDKSVLKNHDLSVRAKMAIKLRLGEKEILEKAVKSAAVNREYYRQQMEEKAPLPKYEESNLGLLESSVGDSRLPLVLRNLEEEAGVQDALNIREAISKAKATENGLVNGENSIPNGTRSENESLNQESKRAVEDAKGSSSDSTAGVKE,seq_120c2f256e0c5ffa,l-ornithine +fold1_WT_idx004945,test,O=C(c1ccccc1)C(F)(F)F,MLYKELGRTGEEIPALGLGTWGIGGFETPDYSRDEEMVELLKTAIKMGYTHIDTAEYYGGGHTEELIGKAIKDFRREDLFIVSKVWPTHLRRDDLLRSLENTLKRLDTDYVDLYLIHWPNPEIPLEETLSAMAEGVRQGLIRYIGVSNFDRRLLEEAISKSQEPIVCDQVKYNIEDRDPERDGLLEFCQKNGVTLVAYSPLRRTLLSEKTKRTLEEIAKNHGATIYQIMLAWLLAKPNVVAIPKAGRVEHLRENLKATEIKLSEEEMKLLDSLG,seq_5006d969a864fe13,l-ornithine +fold1_WT_idx004948,test,CCC(=O)C(C)=O,MSSQVPSAEAQTVISFHDGHTMPQIGLGVWETPPDETAEVVKEAVKLGYRSVDTARLYKNEEGVGKGLEDHPEIFLTTKLWNDEQGYDSTLRAYEESARLLRRPVLDLYLIHWPMPAQGQYVETWKALVELKKSGRVKSIGVSNFESEHLERIMDATGVVPVVNQIELHPDFQQRALREFHEKHNIRTESWRPLGKGRVLSDERIGKIAEKHSRTPAQVVIRWHLQNGLIVIPKSVNPKRLAENLDVFGFVLDADDMQAIEQMDRKDGRMGADPNTAKF,seq_40ed5f86887259a3,l-ornithine +fold1_WT_idx004955,test,O=Cc1ccc([N+](=O)[O-])cc1,MSSCSRVALVTGANKGIGFAITRDLCSKFSGDVVLTARDEARGKAAVQQLQAEGLSPRFHQLDIDDLQSIRALRDFLLKEYGGLDVLINNAGIAFKNADPTPFHIQAEVTMKTNFFGTQDVCTELLPLIKPQGRVVNVSSMLSLRALKNCSPELQQKFRSDTITEEELVGLMNKFVEDTKRGMHEKEGWPNSAYGVTKIGVTVLSRIHARELSQQRRADKILLNACCPGWVRTDMAGPKATKSPEEGAETPVYLALLPPDAEGPHGQFVQEKKVEQW,seq_030ee6937b47b292,l-ornithine +fold1_MD_idx004964,test,CC(=O)C(=O)[O-],MSKKGSDIIVESLINHEVPYIFGIPGAKIDGVFDALVDKGPELILARHEQNAAFMAQGIGRLTGEPGLVIATSGPGASNLATGLVTATAEGDPVLALAGQVKRSDLSKLTHQSMNNAALFSPITKFSTEIQDPETLSENIANAYRIAKTAKKGATFLSIPQDVTDSPVTGEAIKPLSAPKLGHASAGTIAALAERIKQAKLPVLLLGMRASARKVTAAIRELVAITGLPVVETFQGAGIISKELEEHFFGRVGLFRNQPGDRLLKRSDLVIAIGYDPIEYEARNWNAEKDARVIVIDEVQMEIDQYMQPEEELIGDMSKNILKLSEAFSEPILTEDAQDYLETLQEKLTIKEVKTSTIENRLHPLEIVQTLQEKTTNEMTVTVDVGSHYIWMARHFRSYEPRHLLFSNGMNTLGVALPWAISAALVRPNTQIISVSGDGGFLFSAQELETAVRLKQNIVHIIWNDGSYDMVKFQEEMKYNRSSGVDFGPVDFVKYAEAFGAKGVRVHSQAEFAAALEEGMQTEGPVIIDVPVDYSDNQELGKTLLPDQLY,seq_024819349b7f6365,d-ribose 5-phosphate +fold1_MD_idx004969,test,CC(=O)C(=O)[O-],MSKKGSDIIVESLINHEVPYIFGIPGAKIDGVFDALVDKGPELILARHEQNAAFMAQGIGRLTGEPGLVIATSGPGASNLATGLVTATAEGDPVLALAGQVKRSDLSKLTHQSMNNAALFSPITKFSTEIQDPETLSENIANAYRIAKTAKKGATFLSIPQDVTDSPVTGEAIKPLSAPKLGHASAGTIAALAERIKQAKLPVLLLGMRASARKVTAAIRELVAITGLPVVETFQGAGIISKELEEHFFGRVGLFRNQPGDRLLKRSDLVIAIGYDPIEYEARNWNAEKDARVIVIDEVQMEIDQYMQPEEELIGDMSKNILKLSEAFSEPILTEDAQDYLETLQEKLTIKEVKTSTIENRLHPLEIVQTLQEKTTNEMTVTVDVGSHYIWMARHFRSYEPRHLLFSNGMETLGVALPWAISAALVRPNTQIISVSGDGGFLFSAQELETAVRLKQNIVHIIWNDGSYDMVKFQEEMKYNRSSGVDFGPVDFVKYAEAFGAKGVRVHSQAEFAAALEEGMQTEGPVIIDVPVDYSDNQELGKTLLPDQLY,seq_7892a7970d26396d,d-glyceraldehyde 3-phosphate +fold1_MD_idx004972,test,CC(=O)C(=O)[O-],MNELPGTSDTPLLDQIHGPKDLKRLSREQLPALTEELRGEIVRVCSRGGLHLASSLGAVDIITALHYVLDSPRDRILFDVGHQAYAHKILTGRRDQMADIKKEGGISGFTKVSESEHDAITVGHASTSLANALGMALARDAQGKDFHVAAVIGDGSLTGGMALAALNTIGDMGRKMLIVLNDNEMSISENVGAMNKFMRGLQVQKWFQEGEGAGKKAVEAVSKPLADFMSRAKNSTRHFFDPASVNPFAAMGVRYVGPVDGHNVQELVWLLERLVDLDGPTILHIVTTKGKGLSYAEADPIYWAGPAKFDPATGEYVPSSAYSWSAAFGEAVTEWAKTDPRTFVVTPAMREGSGLVEFSRVHPHRYLDVGIAEEVAVTTAAGMALQGMRPVVAIYSTFLQRAYDQVLHDVAIEHLNVTFCIDRAGIVGADGATHNGVFDLSFLRSIPGVRIGLPKDAAELRGMLKYAQTHDGPFAIRYPRGNTAQVPAGTWPDLKWGEWERLKGGDDVVILAGGKALDYALKAAEDLPGVGVVNARFVKPLDEEMLREVGGRARALITVEDNTVVGGFGGAVLEALNSMNLHPTVRVLGIPDEFQEHATAESVHARAGIDAPAIRTVLAELGVDVPIEV,seq_c2526b70a2766ddb,isochorismate +fold1_WT_idx004992,test,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O,MGELRVRSVLVTGANRGIGLGFVQHLLALSNPPEWVFATCRDPKGQRAQELQKLASKHPNLVIVPLEVTDPASIKAAAASVGERLKGSGLNLLINNAGIARANTIDNETLKDMSEVYTTNTIAPLLLSQAFLPMLKKAAQENPGSGLSCSKAAIINISSTAGSIQDLYLWQYGQALSYRCSKAALNMLTRCQSMGYREHGIFCVALHPGWVKTDMGGTLEDKSRVTVDESVGGMLKVLSNLSEKDSGAFLNWEGKVMAW,seq_4166ee197418a66a,acetyl-coa +fold1_WT_idx004995,test,CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O,MVAKATKIAIDAGFRHIDSAYFYQNEEEVGLAIRSKVADGTVRREDIFYTSKLPCTCHRPELVQPCLEQSLRKLQLDYVDLYLIHCPVSMKPGNDLIPTDENGKLLFDTVDLCDTWEAMEKCKDSGLAKSIGVFNFNRRQLEMILNKPGLRYKPVCNQVECHPYLNQSKLLDYCKSKDIVLVAYGALGSQRCKNWIEENAPYLLEDPTLCAMAERHKQTPALISLRYLLQRGIVIVTKSFNEKRIKENLKVFEFHLPAEDMAVIDRLNRNYRYATARIISAHPNYPFLDEY,seq_57608bb20abd6e2d,acetyl-coa +fold1_WT_idx005000,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MAPPSVLMVGTGEYTTGFVGGGASGSDKKVGVVGLSLFDLRRRGKVGDLSMVGVSGKKFPGIRDHLHRNISQVYNNLDTSFASFPADDQTDPDAYKTAIDALPKGSAITIFTPDSTHYPIALYAIERGIHVLITKPATQRLGDHLALVEAARKHGVFVFVEHHKRFDPAYSDARAKAKTLGDFNYFYSYMSQPKSQLETFKAWAGRDSDISYYLNSHHIDVCESMVPEYKPVRVTATASQGTAAALGCVPETEDTITLLVEWRRRDNPAKIATGVYTASWTAPQNAGVHSNQYFHYMAANGEIRVNQAKRGYEVTGDEQGLIHFNPFYMRYAPDEEGNFSGQTGYGYISFEKFIDAVTAVNEGRVTLDQLDARPLPTLRNTIATTAILDAGRKSLDERRPVEIVSEGDKWELK,seq_3f5f8c88ad2a476e,hexanoyl-coa +fold1_MD_idx005000,test,N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1O,MDKRFAVVLAAGQGTRMKSKLYKVLHPVCGKPMVEHVVDEALKLSLSKLVTIVGHGAEEVKKQLGDKSEYRVQAKQLGTAHAVKQAQPFLADEKGVTIVICGDTPLLTAETMEQMLKEHTQREAKRTILTAVAEDPTGYGRIIRSENGAVQKIVEHKDASEEERLVTEINTGTYCFDNEALFRAIDQVSNDNAQGEYYLPDVIEILKNEGETVAAYQTGNFQETLGVNDRVALSQAEQFMKERINKRHMQNGVTLIDPMNTYISPDAVIGSDTVIYPGTVIKGEVQIGEDTIIGPHTEIMNSAIGSRTVIKQSVVNHSKVGNDVNIGPFAHIRPDSVIGNEVKIGNFVEIKKTQFGDRSKASHLSYVGDAEVGTDVNLGCGSITVNYDGKNKYLTKIEDGAFIGANSNLVAPVTVGEGAYVAAGSTVTEDVPGKALAIARARQVNKDDYVKNIHKK,seq_028b27828355fd69,hexanoyl-coa +fold1_WT_idx005009,test,O=C/C=C/c1ccccc1,MGSLETERKTTGWAARDPSGFLSPYTYSLRNTGPEDVFIKVLFCGICHTDIHQAKNDLGMSNYPMVPGHEVVGEVLEIGSDVTKFAAGEIVGVGCLVGCCRSCRPCNTDREQYCPKKIWSYNDVYTDGNSTQGGFAGSMVVDQKFVVKIPDGMAAEQVAPLLCAGITVYSPLNHFGLTGSGLRGGVLGLGGVGHMGVKIAKAMGHHVTVISSSDKKKVEALEHLGADEYLVSSDAEGMLKAAESLDYIIDTVPVFHPLEPYLSLLTLDGKLILTGVINTPLQFLTPLLMLGRKEITGSFIGSMKETEEMLAFCKEKDLTSMIEVVKMDYVNTALERLEKNDVRYRFVVDVAGSKLDP,seq_7f523eafeed2179f,atp +fold1_MD_idx005013,test,C=COC(C)=O,MAGSTEFVVRSLERVMVAPSQPSPKAFLQLSTLDNLPGVRENSFNTLLVYNASDRVSADPAKVIRQALSKVLVYYSPFAGRLRKKENGDLEVECTGEGALFVEAMADTDLSVLGDLDDYSPSHEQLLFCLPPDTDIEDIHPLVVQVTRFTCGGFVVGMSFCHGICDGLGAGQFLIAMGEMARGEIKPSSEPIWKRELLKPEDPLYRFQYYHFRLIRPPSTFGKIVQGSLVITSETINCIKQCLREESKEFCSAFEVVSALAWIARTRALQIPHSENVKLIFAMDMRKLFNPPLSKGYYGNFVGTVCAMDNVKDLLSGSLLRVVRIIKKAKVSLNEHFTSTIVTPRSGSDESVNYENIVGFGDRRRLGFDEVDFGWGHADNVSLMQHGLKDVSVVQSYFLFIRPPKNNPDGIKILSFMPPSIVKSFKFEMETMTNKYVTKP,seq_6312e358f39c944b,benzyl alcohol +fold1_WT_idx005021,test,COc1cc(/C=C/C=O)ccc1O,MSLESVHPIKAYGYASSDTSGTLSPLTFSRRATGDKDVRFKILYCGICHSDLHFAKNEWGVTIYPVIPGHEIVGTVTEVGSKVEKFKVGDTVGVGCLVGSCRSCQSCSNDLEQYCPKMIMTYGFPYYDGTITYGGYSDHMVSDEHFVLRWPKNLPLASGAPLLCAGITTYSPLKHYGLDKPGTKVGVVGLGGLGHVAVKMAKAFGAEVTVFSTSPAKKQEALEGLKADHFIVSNDPEQMKAATGTLDGIIDTVSANHAITMYLNLLKTDGKLVLVGIPATPHELPAFPLIMGRKIVGGSNIGGLKETQEMLDFSAKHGITADIELVPIDYVNTAMERLLKSDVRYRFVIDVANSLKSSM,seq_afce52c76f3659a3,malonyl-coa +fold1_MD_idx005023,test,O=C(C=Cc1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,MTTTTTILETCHIPPPPAANDLSIPLSFFDIKWLHYHPVRRLLFYHHPSSKSQFLHTIVPHLKQSLSLALTHYLPVAGNLLYPSNTEKFPQLRYAAGDSVPVTIAESNSDFESLTGNHTRDADQFYDLLPPIPPIEEESDWKLINIFAVQITLFPGEGICIGFSNHACLGDARSIVGFISAWGEINGIGGYEGFLSNHSDSLSLPIFDRSFINDPNKIDAIFWKVLRNIPLKTASFPLPTNRVRSTFLLRRSDIEKLKTATKSPASSFVAAAAFVWSCMVKSGDKSDENAPELFIIPADARGRVDPPIPENYFGNCIVSSVAQVERGKLAAEDGFAVAAEAIGGEIEGKLKNRDEILRGAENWMSDIFKCFGMSVLGVSGSPKFDLLKADFGWGKARKLEVLSIDGENHSMSLCSSSDFNGGLEVGLSLPRERMAAFEEVFRASIMAASGPARRSPALVEPL,seq_3cce817cb034461d,2-hydroxybenzoyl-coa +fold1_MD_idx005026,test,O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1,MNMPMTERIRAGKLFTDMCEGLPEKRLRGKTLMYEFNHSHPSEVEKRESLIKEMFATVGENAWVEPPVYFSYGSNIHIGRNFLANFNLTIVDDYTVTIGDNVLIAPNVTLSVTGHPVHHELRKNGEMYSFPITIGNNVWIGSHVVINPGVTIGDNSVIGAGSIVTKDIPPNVVAAGVPCRVIREINDRDKHYYFKDYKVESSV,seq_026508daf3e963b9,malonyl-coa +fold1_WT_idx005028,test,COc1cc(/C=C/C=O)ccc1O,MGSLASERTVVGWAARDATGHLSPYTYTVRKTGPEDVVVKVLYCGICHTDIHQAKNHLGASKYPMVPRHEVVGEVVEVGPEVSKHRVGDVVGVGVIVGCCRECRPCKANVEQYCNKRIWSYNDVYTDGRPTQGGFASTMVVDQKFVVPIPAGLAPEQAAPLLCAGVTVYSPLKHFGLTAPGLRGGILGLGGVGHMGVKVAKAMGHHVTVISSSSRKRAEAMDELGADAYLVSSDAEAMAAAADSLDYIIDTVPVHHPLEPYLALLRLDGKHVLLGVVGEPLSFVAPMVMLGRKAVTGSFIGSIDETAELLRFCVDKGLTSQIEVVKMGYVNEALERLERNDVRYRFVVDVAGSNIEEATGAPAN,seq_06c9f543eac04f72,malonyl-coa +fold1_MD_idx005038,test,CCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MATLCRPAIAVPEHVITMQQTLDLARETHAGHPQRDLVLRLIQNTGVQTRHLVQPIEKTLAHPGFEVRNQVYEAEAKTRVPEVVRRALANAETEPSEIDLIVYVSCTGFMMPSLTAWIINSMGFRPETRQLPIAQLGCAAGGAAINRAHDFCVAYPDSNVLIVSCEFCSLCYQPTDIGVGSLLSNGLFGDALSAAVVRGQGGTGMRLERNGSHLVPDTEDWISGAVRDTGFHFQLDKRVPGTMEMLAPVLLDLVDLHGWSVPNMDFFIVHAGGPRILDDLCHFLDLPPEMFRYSRATLTERGNIASSVVFDALARLFDDGGAAESAQGLIAGFGPGITAEVAVGSWAKEGLGADVGRDLDELELTAGVALSG,seq_ec57e1c6c1a6edc3,nad+ +fold1_MD_idx005054,test,O=C(O)[C@@H]1CCN1,MDAESIEWKLTANLRNGPTFFQPLADSIEPLQFKLIGSDTVATAFPVFDTKYIPDSLINYLFKLGNLEIESGKTYPQLHSLTKQGFLNYWFHSFAVVVLQTDEKFIQDNQDWNSVLLGTFYIKPNYAPRCSHNCNAGFLVNGAHRGQKVGYRLAQVYLNWAPLLGYKYSIFNLVFVTNQASWKIWDKLNFQRIGLVPHAGILNGFSEPVDAIIYGKDLTKIEPEFLSME,seq_3bac7fb2a85e57bd,acetyl-coa +fold1_WT_idx005055,test,OCCCCCO,MTTTVSAYAATSATEPLTKTTIERRDVGPHDVAFDIKFAGICHSDIHTVKAEWGQPNYPVVPGHEIAGVVTEVGSEVTKFKVGDHVGVGCMVNSCQNCENCKAGKEQYCTGGGMIGTYNATDKDGTSTQGGYSQAIVTNENFVLRIPDSLPLDKAAPLLCAGVTLWSPLKHWNAGPGSKVAVIGLGGLGHMGVKLASALGAEVTVLSQSLKKMEDGLRLGAKEYYATSDPDTFKKLAGKFDLILNTVSANLDLGAYINLLKIDGTLVELGAPEQPLEVPFFPLAGGRRSLSGSMIGGIPETQEMLDFCAEHDVTPEIEVIEASYVNEAYERVLASDVRYRFVIDTSTI,seq_c981e3f86c128037,acetyl-coa +fold1_MD_idx005065,test,O=C(O)[C@@H]1CCN1,MDAESIEWKLTANLRNGPTFFQPLADSIEPLQFKLIGSDTVATAFPVFDTKYIPDSLINYLFKLFNLEIESGKTYPQLHSLTKQGFLNYWFHSFAVVVLQTDEKFIQDNQDWNSVLLGTFYIKPNYAPRCSHNCNAGFLVNGAHRGQKVGYRLAQVYLNWAPLLGYKASIFNLVFVTNQASWKIWDKLNFQRIGLVPHAGILNGFSEPVDAIIYGKDLTKIEPEFLSME,seq_2a3bce444fc32b0a,l-serine +fold1_WT_idx005077,test,CC(=O)C(C)O,MSKMRGFAMVDFGKAEWIEKERPKPGPYDAIVKPIAVAPCTSDIHTVFEAAFPREMCEFPRILGHEAVGEVVEVGSHVKDFKPGDRVVVPAITPDWRTLDVQRGYHQHSGGMLAGWKFSNPLKEGGKDGVFAEYFHVNDADMNLAHLPDEIKPEVAVMATDMMTTGFHGAELADIPLGGTVAVIGIGPVGLMAVAGARLLGAGRIIAVGSRPVCVEAAKYYGATDIVNRREHPDIAGRILELTGGEGVDSVIIAGGNVDVMKTAVKIVKPGGTVANINYFGSGDYLPIPRIEWGQGMAHKTIKGGLCPGGRLRMERLLDLIKYGRVDPSRLITHKFKGFDKIPEALYLMKDKPKDLIKPVVIIEE,seq_5bd51aeab1612f90,glutaryl-coa +fold1_MD_idx005082,test,O=P([O-])([O-])[O-],MRIAVDAMGGDHAPKAVIDGVIKGIEAFDDLHITLVGDKTTIESHLTTTSDRITVLHADEVIEPTDEPVRAVRRKKNSSMVLMAQEVAENRADACISAGNTGALMTAGLFIVGRIKGIDRPALAPTLPTVSGDGFLLLDVGANVDAKPEHLVQYAIMGSVYSQQVRGVTSPRVGLLNVGTEDKQGNELTKQTFQILKETANINFIGNVEARDLLDDVADVVVTDGFTGNVTLKTLEGSALSIFKMMRDVMTSTLTSKLAAAVLKPKLKEMKMKMEYSNYGGASLFGLKAPVIKAHGSSDSNAVFHAIRQAREMVSQNVAALIQEEVKEEKTDE,seq_3616c06e75515433,6-carboxyhexanoyl-coa +fold1_WT_idx005086,test,O=CCCO,MSYRMFDYLVPNVNFFGPNAISVVGERCQLLGGKKALLVTDKGLRAIKDGAVDKTLHYLREAGIEVAIFDGVEPNPKDTNVRDGLAVFRREQCDIIVTVGGGSPHDCGKGIGIAATHEGDLYQYAGIETLTNPLPPIVAVNTTAGTASEVTRHCVLTNTETKVKFVIVSWRNLPSVSINDPLLMIGKPAALTAATGMDALTHAVEAYISKDANPVTDAAAMQAIRLIARNLRQAVALGSNLQARENMAYASLLAGMAFNNANLGYVHAMAHQLGGLYDMPHGVANAVLLPHVARYNLIANPEKFADIAELMGENITGLSTLDAAEKAIAAITRLSMDIGIPQHLRDLGVKEADFPYMAEMALKDGNAFSNPRKGNEQEIAAIFRQAF,seq_92a008f99aba56fe,acetyl-coa +fold1_WT_idx005087,test,CCCC=O,MSYRMFDYLVPNVNFFGPNAISVVGERCQLLGGKKALLVTDKGLRAIKDGAVDKTLHYLREAGIEVAIFDGVEPNPKDTNVRDGLAVFRREQCDIIVTVGGGSPHDCGKGIGIAATHEGDLYQYAGIETLTNPLPPIVAVNTTAGTASEVTRHCVLTNTETKVKFVIVSWRNLPSVSINDPLLMIGKPAALTAATGMDALTHAVEAYISKDANPVTDAAAMQAIRLIARNLRQAVALGSNLQARENMAYASLLAGMAFNNANLGYVHAMAHQLGGLYDMPHGVANAVLLPHVARYNLIANPEKFADIAELMGENITGLSTLDAAEKAIAAITRLSMDIGIPQHLRDLGVKEADFPYMAEMALKDGNAFSNPRKGNEQEIAAIFRQAF,seq_92a008f99aba56fe,spermine +fold1_WT_idx005088,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSYRMFDYLVPNVNFFGPNAISVVGERCQLLGGKKALLVTDKGLRAIKDGAVDKTLHYLREAGIEVAIFDGVEPNPKDTNVRDGLAVFRREQCDIIVTVGGGSPHDCGKGIGIAATHEGDLYQYAGIETLTNPLPPIVAVNTTAGTASEVTRHCVLTNTETKVKFVIVSWRNLPSVSINDPLLMIGKPAALTAATGMDALTHAVEAYISKDANPVTDAAAMQAIRLIARNLRQAVALGSNLQARENMAYASLLAGMAFNNANLGYVHAMAHQLGGLYDMPHGVANAVLLPHVARYNLIANPEKFADIAELMGENITGLSTLDAAEKAIAAITRLSMDIGIPQHLRDLGVKEADFPYMAEMALKDGNAFSNPRKGNEQEIAAIFRQAF,seq_92a008f99aba56fe,acetyl-coa +fold1_MD_idx005090,test,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CCC(=O)O,MDYKAAFRSAVEQIREEGRYRVFADLKRQRGQFPRATWTRQDGSEHEVVVWCSNDYLGQGQNPVVLEAMKAAVDEHGSGSGGTRNISGTNHDHVLLEQELADLHGKEAGLLFTSGYVSNEATLSVVQKILPGLIIFSDELNHASMIAGIRNGGGPRKIFKHNDLAHLEQLLAEAPADAPKLIAFESVYSMDGDIADLAGTVALAKKYGAMTYLDEVHAVGMYGPRGGGVAERDGLMGEIDIIEGTLGKAFGVMGGYITGDAEVIDAIRLMASGFIFTTSLPPALTAGALASVRWLKQHPEVREIHQERAATLKAMFKAAGLPVMDSVSHIVPVLVGDPVACKMISDMLLADFGVYVQPINYPTVPRGTERLRFTPTPFHTDDMMRKLVAAMEKLWAHANVARMGGYAA,seq_7913ea274fa21f10,nad+ +fold1_WT_idx005097,test,O=C(O)[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O,MKRLLVTGAAGQLGRVMRERLAPMAEILRLADLSPLDPAGPNEECVQCDLADANAVNAMVAGCDGIVHLGGISVEKPFEQILQGNIIGLYNLYEAARAHGQPRIVFASSNHTIGYYPQTERLGPDVPARPDGLYGVSKCFGENLARMYFDKFGQETALVRIGSCTPEPNNYRMLSTWFSHDDFVSLIEAVFRAPVLGCPVVWGASANDAGWWDNSHLGFLGWKPKDNAEAFRRHITETTPPPDPNDALVRFQGGTFVDNPIFKQS,seq_246043698e767568,acetyl phosphate +fold1_MD_idx005098,test,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CC(=O)O,MLVLVAPGQGAQTPGFLTDWLALPGAADRVAAWSDAIGLDLAHFGTKADADEIRDTSVAQPLLVAAGILSAAALGTQTSVADATGPGFTPGAVAGHSVGEITAAVFAGVLDDTAALSLVRRAGLAMAEAAAVTETGMSALLGGDPEVSVAHLERLGLTPANVNGAGQIVAAGTMEQLAALNEDKPEGVRKVVPLKVAGAFHTRHMAPAVDKLAEAAKALTPADPKVTYVSNKDGRAVASGTEVLDRLVGQVANPVRWDLCMETFKELGVTAIIEVCPGGTLTGLAKRALPGVKTLALKTPDDLDAARELVAEHTQA,seq_33e5b7162995b62e,acetyl-coa +fold1_WT_idx005102,test,O=C(O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O,MRILITGAAGGVGTLLRPRLARQGRVLRLLDIAPIEAGPGEEAVTADITDPKAMAEAMDGVDAVLHLGGHSLERAWEEILHVNIHGTYVVLEAARRAGVRHAVLASSNHAAGFHPRSAGEAPDYLFPRPDTYYGVSKVAVEALGSLYHDRYGMHVTCLRIGSCFERPKDTRMLSTWLSPDDCARLVEAALTAEGFHVVWGISANTRRWWSLEEGRAIGYEPQDDAEVFAAELIAEHGEPDPEDIAHRYLGGAFCGPRYHADNLTGGR,seq_01ce001ea9e993c8,tryptamine +fold1_MD_idx005108,test,N[C@@H](CO)C(=O)O,MTEAAAQPHALPADAPDIAPERDLLSKFDGLIAERQKLLDSGVTDPFAIVMEQVKSPTEAVIRGKDTILLGTYNYMGMTFDPDVIAAGKEALEKFGSGTNGSRMLNGTFHDHMEVEQALRDFYGTTGAIVFSTGYMANLGIISTLAGKGEYVILDADSHASIYDGCQQGNAEIVRFRHNSVEDLDKRLGRLPKEPAKLVVLEGVYSMLGDIAPLKEMVAVAKKHGAMVLVDEAHSMGFFGPNGRGVYEAQGLEGQIDFVVGTFSKSVGTVGGFVVSNHPKFEAVRLACRPYIFTASLPPSVVATATTSIRKLMTAHEKRERLWSNARALHGGLKAMGFRLGTETCDSAIVAVMLEDQEQAAMMWQALLDGGLYVNMARPPATPAFTFLLRCSICAEHTPAQIQTVLGMFQAAGRAVGVIG,seq_1ae085ef4dc99f03,acetyl-coa +fold1_MD_idx005109,test,CCCCCCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MTEAAAQPHALPADAPDIAPERDLLSKFDGLIAERQKLLDSGVTDPFAIVMEQVKSPTEAVIRGKDTILLGTYNYMGMTFDPDVIAAGKEALEKFGSGTNGSRMLNGTFHDHMEVEQALRDFYGTTGAIVFSTGYMANLGIISTLAGKGEYVILDADSHASIYDGCQQGNAEIVRFRHNSVEDLDKRLGRLPKEPAKLVVLEGVYSMLGDIAPLKEMVAVAKKHGAMVLVDEAHSMGFFGPNGRGVYEAQGLEGQIDFVVGTFSKSVGTVGGFVVSNHPKFEAVRLACRPYIFTASLPPSVVATATTSIRKLMTAHEKRERLWSNARALHGGLKAMGFRLGTETCDSAIVAVMLEDQEQAAMMWQALLDGGLYVNMARPPATPAFTFLLRCSICAEHTPAQIQTVLGMFQAAGRAVGVIG,seq_1ae085ef4dc99f03,coenzyme a +fold1_MD_idx005119,test,CCCCCCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MTEAAAQPHALPADAPDIAPERDLLSKFDGLIAERQKLLDSGVTDPFAIVMEQVKSPTEAVIRGKDTILLGTYNYMGMTFDPDVIAAGKEALEKFGSGTNGSRMLNGTFHDHMEVEQALRDFYGTTGAIVFSTGYMANLGIISTLAGKGEYVILDADSHASIYDGCQQGNAEIVRFRHNSVEDLDKRLGRLPKEPAKLVVLEGVYSMLGDIAPLKEMVAVAKKHGAMVLVDEAHSMGFFGPNGRGMYEAQGLEGQIDFVVGTFSKSVGTVGGFVVSNHPKFEAVRLACRPYIFTASLPPSVVATATTSIRKLMTAHEKRERLWSNARALHGGLKAMGFRLGTETCDSAIVAVMLEDQEQAAMMWQALLDGGLYVNMARPPATPAGTFLLRCSICAEHTPAQIQTVLGMFQAAGRAVGVIG,seq_79fc55aab1e5cf15,acetyl-coa +fold1_WT_idx005120,test,O=P(O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,MDTVTESSMARAMALMGGIGVIHNNCTVEQQARMVRSVKLYRNGFIMKPKSVSPDVPVSTIRNIKSEKGISGILVTEGGKYDGKLLGIVCTKDIDFVKDASAPVSQYMTRRENMTVERYPIKLEEAMDVLNRSRHGYLPVLNDKDEVVCLCSRRDAVRARDYPNSSLDRNGHLLCAAATSTREADKGRVAALSEAGIDVLVLDSSQGNTIYQVSFIRWVKKTYPHLEVVAGNVVTQDQAKNLIDAGADSLRIGMGSGSICITQEVLACGRPQATAIYKVARYAASRGVPCVADGGLRNVGDVCKALAVGANVAMLGSMIAGTSETPGEYFFKDGMRLKGYRGMGSIDAMLQGRESGKRYLSENETLQVAQGVAGAVLDKGSVLKLLAYIHKGLQQSAQDIGEVSFDAIREKVYEGQVLFNRRSLTAQSEGAVHSLHHYERKLFASKL,seq_e1d23b13d5f6a5c9,oxaloacetate +fold1_MD_idx005122,test,CCCCCCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MTEAAAQPHALPADAPDIAPERDLLSKFDGLIAERQKLLDSGVTDPFAIVMEQVKSPTEAVIRGKDTILLGTYNYMGMTFDPDVIAAGKEALEKFGSGTNGSRMLNGTFHDHMEVEQALRDFYGTTGAIVFSTGYMANLGIISTLAGKGEYVILDADSHASIYDGCQQGNAEIVRFRHNSVEDLDKRLGRLPKEPAKLVVLEGVYSMLGDIAPLKEMVAVAKKHGAMVLVDEAHSMGFFGPNGRGVYEAQGLEGQIDFVVGTFSKSVGTVGGFVVSNHPKFEAVRLACRPYIFTASLPPSVVATATTSIRKLMTAHEKRERLWSNARALHGGLKAMGFRLGTETCDSAIVAVMLEDQEQAAMMWQALLDGGLYVNMAKPPATPAGTFLLRCSICAEHTPAQIQTVLGMFQAAGRAVGVIG,seq_406e7299aa11bbf5,oxaloacetate +fold1_WT_idx005128,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MDESSVCMNGNHGRSRWSLKGTTALVTGGSKGIGYAIVEELAGLGATVYTCSRNENELQQCLEIWREKGLKVEGSICDLLVRTEREKLMQTVADVFDGKLNILVNNAGVVIHKEAKDFTEKDYNIIMGTNFEAAYHLSQIAYPLLKASQNGNVIFLSSIAGFSALPSVSLYSASKGAINQMTKNLACEWAKDNIRVNSVAPGVIVTPLVEAAIKKNPQQKDEIDNFVVKTPMGRAGKPEEVAAVIAFLCFPAASYVTGQIIWADGGFTANGGF,seq_a82831db356e7185,oxaloacetate +fold1_WT_idx005138,test,CN1[C@@H]2CC[C@H]1CC(=O)C2,MDESSVCMNGNHGRSRWSLKGTTALVTGGSKGIGYATVEELAGLGATVYTCSRNENELQQCLEIWREKGFKVEGSICDLLVRTEHEKLMQTVADVFDGKLNILVNNAGVVIHKEAKDFTEKDYNIIMGTNFEAAYHLSQIAYPLLKASQNGNVIFLSSIAGFSALPSVSLYSASKGAINQMTKNLACEWAKDNIRVNSVAPGVIVTPLVEAAIKKNPQQKDEIDNFVVKTPMGRAGKPGEVAAVIAFLCFPAASYVTGQIIWADGGFTANGGF,seq_fe459ea83f4e6024,sucrose +fold1_WT_idx005142,test,CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O,MADTFTQRYALITGANKGIGFEICRQLASKGMKVILASRNEKRGIEARERLLKESRSISDDDVVFHQLDVVDPASAVAVAHFIETKFGRLDILVNNAGFTGVAIEGDISVYQECIEANIIAAQSGQARPFHPKSNGRLIETLEGSKECIETNYYGTKRITETLIPLLQKSDSPTIVNVSSTFSTLLLQPNEWAKGVFSSEDTSLNGEKVEEVLHEFMKDFIDGKLQQNHWPPNLAAYKVSKAAVNAYTRIIARKYPSFCINSVCPGFVRTDICYNLGVLSEAEGAEAPVKLALLPNGGPSGSFFSREEALSLY,seq_7f9e878808c7b603,sucrose +fold1_WT_idx005161,test,CCCCCC=O,MATFVELSTKAKMPIVGLGTWKSPLGKVKEAVKVAIDAGYRHIDCAYVYQNEHEVGEAIQEKIQEKAVKREDLFIVSKLWPTFFERPLVRKAFEKTLKDLKLSYLDVYLIHWPQGFKSGDDLFPKDDKGNAIGGKATFLDAWEAMEELVDEGLVKALGVSNFSHFQIEKLLNKPGLKYKPVTNQVECHPYLTQEKLIQYCHSKGITVTAYSPLGSPDRPWAKPEDPSLLEDPKIKEIAAKHKKTAAQVLIRFHIQRNVIVIPKSVTPARIVENIQVFDFKLSDEEMATILSFNRNWRACNVLQSSHLEDYPFNAEY,seq_bb76652a33a599fb,gamma-cyclodextrin +fold1_MD_idx005163,test,CCCCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MADESETAVKPPAPPLPQMMEGNGNGHEHCSDCENEEDNSYNRGGLSPANDTGAKKKKKKQKKKKEKGSETDSAQDQPVKMNSLPAERIQEIQKAIELFSVGQGPAKTMEEASKRSYQFWDTQPVPKLGEVVNTHGPVEPDKDNIRQEPYTLPQGFTWDALDLGDRGVLKELYTLLNENYVEDDDNMFRFDASPEFLLWALRPPGWLPQWHCGVRVVSSRKLVGFISAIPANIHIYDTEKKMVEINFLCVHKKLRSKRVAPVLIREITRRVHLEGIFQAVYTAGVVLPKPVGTCRYWHRSLNPRKLIEVKFSHLSRNMTMQRTMKLYRLPETPKTAGLRPMETKDIPVVHQLLTRYLKQFHLTPVMSQEEVEHWFYPQENIIDTFVVENANGEVTDFLSFYTLPSTIMNHPTHKSLKAAYSFYNVHTQTPLLDLMSDALVLAKMKGFDVFNALDLMENKTFLEKLKFGIGDGNLQYYLYNWKCPSMGAEKVGLVLQ,seq_f9e5fffe511d1171,dimboa +fold1_WT_idx005170,test,C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,MATFVELSTKAKMPIVGLGTWKSPLGKVKEAVKVAIDAGYRHIDCAYVYQNEHEVGEAIQEKIQEKAVKREDLFIVSKLWPTFFERPLVRKAFEKTLKDLKLSYLDVYLIHWPQGFKSGDDLFPKDDKGNAIGGKATFLDAWEAMEELVDEGLVKALGVSNFSHFQIEKLLNKPGLKYKPVTNQVECHPYLTQEKLIQYCHSKGITVTAYSPLGSPDRPWAKPEDPSLLEDPKIKEIAAKHKKTAAQVLIRFHIQRNVIVIPKSVTPARIVENIQVFDFKLSDEEMATILSFNRNWRACNVLQSSHLEDYPFNAEY,seq_bb76652a33a599fb,lacto-n-biose +fold1_MD_idx005170,test,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MTTSESPDAYTESFGAHTIVKPAGPPRVGQPSWNPQRASSMPVNRYRPFAEEVEPIRLRNRTWPDRVIDRAPLWCAVDLREGNQALIDPMSPARKRRMFDLLVRMGYKEIEVGFPSASQTDFDFVREIIEQGAIPDDVTIQVLTQCRPELIERTFQACSGAPRAIVHFYNSTSILQRRVVFRANRAEVQAIATDGARKCVEQAAKYPGTQWRFEYSPESYTGTELEYAKQVCDAVGEVIAPTPERPIIFNLPATVEMTTPNVYADSIEWMSRNLANRESVILSLHPHNDRGTAVAAAELGFAAGADRIEGCLFGNGERTGIVCLVTLGLNLFSRGVDPQIDFSNIDEIRRTVEYCNQLPVHERHPYGGDLVYTAFSGSHQDAINKGLDAMKLDADAADCDVDDMLWQVPYLPIDPRDVGRTYEAVIRVNSQSGKGGVAYIMKTDHGLSLPRRLQIEFSQVIQKIAEGTAGEGGEVSPKEMWDAFAEEYLAPVRPLERIRQHVDAADDDGGTTSITATVKINGVETEISGSGNGPLAAFVHALADVGFDVAVLDYYEHAMSAGDDAQAAAYVEASVTIASPAQPGEAGRHASDPVTIASPAQPGEAGRHASDPVTSKTVWGVGIAPSITTASLRAVVSAVNRAAR,seq_8481a4cdad7dccc9,lacto-n-biose +fold1_WT_idx005176,test,O=CC=O,MSIKLNSGYEMPLVGFGCWKVDNATCADTVYNAIKVGYRLFDAAMDYGNCKEIGEGINRALDEGLVARDELFITSKLWNSYHDPKNVELALKKVLSDMKLDYIDLFLIHFPIAFKFVPFEE \ No newline at end of file diff --git a/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold1_test/catpred_raw/catpred_input_valid.csv b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold1_test/catpred_raw/catpred_input_valid.csv new file mode 100644 index 00000000..ebad19bf --- /dev/null +++ b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold1_test/catpred_raw/catpred_input_valid.csv @@ -0,0 +1,511 @@ +pair_id,split,SMILES,sequence,pdbpath,substrate_name +fold1_WT_idx000016,test,CC=CCO,MANQVIRCKAAVAWEAGKPLSIEEIEVAPPQAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKPILHFMGTSTFSEYTVVADISVAKIDPSAPLDKVCLLGCGISTGYGAAVNTAKVEPGSTCAVFGLGGVGLAVIMGCKVAGASRIIGIDINKDKFAKAKEFGATECINPQDFSKSIQEVLIEMTDGGVDFSFECIGNVKVMRSALEAAHKGWGVSVVVGVAASGEEISTRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTGNLSFDQINKAFDLMHSGNSIRTVLKM,seq_5675a8c7dd47c1be,nad+ +fold1_WT_idx000017,test,OC1CCCCC1,MANQVIRCKAAVAWEAGKPLSIEEIEVAPPQAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKPILHFMGTSTFSEYTVVADISVAKIDPSAPLDKVCLLGCGISTGYGAAVNTAKVEPGSTCAVFGLGGVGLAVIMGCKVAGASRIIGIDINKDKFAKAKEFGATECINPQDFSKSIQEVLIEMTDGGVDFSFECIGNVKVMRSALEAAHKGWGVSVVVGVAASGEEISTRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTGNLSFDQINKAFDLMHSGNSIRTVLKM,seq_5675a8c7dd47c1be,nad+ +fold1_WT_idx000023,test,Cc1cn[nH]c1,STAGKVIKCKAAVLWEANKPFSLEEVEVAPPKAHEVRIKIVATGICRSDDHVVTGALAMPFPVILGHEAAGVVESVGEKVTLLKPGDAVIPLFVPQCGECRSCLSTKGNLCIKNDLSSSPTGLMADGTTRFTCKGKAIHHFIGTSTFTEYTVVHETAAAKIDSAAPLEKVCLIGCGFSTGYGAVLQTAKVEPGSTCAVFGLGGVGLSVVMGCKAAGASRIIAIDINKDKFAKAKELGATECVNPKDFKKPIHEVLTEMTGKGVDYSFEVIGRIETMTEALASCHYNYGVSVIVGVPPAAQKISFDPMLIFSGRTWKGSVFGGWKSKDAVPKLVADYMKKKFVLDPLITHTLPFTKINEGFDLLRTGKSIRTVLVL,seq_14a74d1e435a49be,nad+ +fold1_WT_idx000025,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,STAGKVIKCKAAVLWEANKPFSLEEVEVAPPKAHEVRIKIVATGICRSDDHVVTGALAMPFPVILGHEAAGVVESVGEKVTLLKPGDAVIPLFVPQCGECRSCLSTKGNLCIKNDLSSSPTGLMADGTTRFTCKGKAIHHFIGTSTFTEYTVVHETAAAKIDSAAPLEKVCLIGCGFSTGYGAVLQTAKVEPGSTCAVFGLGGVGLSVVMGCKAAGASRIIAIDINKDKFAKAKELGATECVNPKDFKKPIHEVLTEMTGKGVDYSFEVIGRIETMTEALASCHYNYGVSVIVGVPPAAQKISFDPMLIFSGRTWKGSVFGGWKSKDAVPKLVADYMKKKFVLDPLITHTLPFTKINEGFDLLRTGKSIRTVLVL,seq_14a74d1e435a49be,nad+ +fold1_MD_idx000026,test,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O,MHVNGKVALVTGAAQGIGRAFAEALLLKGAKVALVDWNLEAGVQCKAALDEQFEPQKTLFIQCDVADQQQLRDTFRKVVDHFGRLDILVNNAGVNNEKNWEKTLQINLVSVISGTYLGLDYMSKQNGGEGGIIINMSSLAGLMPVAQQPVYCASKHGIVGFTRSAALAANLMNSGVRLNAICPGFKNTAILESIEKEENMGQYIEYKDHIKDMIKYYGILDPPLIANGLITLIEDDALNGAIMKITTSKGIHFQDYDTTPFQAKTQ,seq_76ecaf576e7425c4,nad+ +fold1_WT_idx000028,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,STAGKVIKCKAAVLWETNKPFSIEEIEVAPPKAHEVRIKMVATGICRTDDHAATGNFVTPLPIVLGHEGAGIVESVGEGVTSVKPGDKVIPLFSPQCGKCRVCKHPESNLCIKNDLAAPRGTLLDGTCRFTCKGKSIHNFLSTSTYSQYTVVDEMAVAKIDEASPLEKVCLIGCGFTTGYGSAVQFAKVTPGSSCAVFGLGGVGLSVIIGCKTAGAARIIGVDTNKDKFAKAKELGATECINPLDYNKPIAEVLQEMTDGGVDFSFEVVGQLDTMMSALDSCHAACGVSVIIGVPPNAQNLSVNPMLLLGGRTWKGAIFGGYKSKDAVPKLVADFMAKKFPLEPLITHVLPFEKINEGFDLLRSGKSIRTVLTF,seq_896147e1374eef5a,nad+ +fold1_WT_idx000036,test,CCCCCCO,MSTAGKVIKCKAAVLWELHKPFTIEDIEVAPPKAHEVRIKMVATGVCRSDDHVVSGTLVTPLPAVLGHEGAGIVESVGEGVTCVKPGDKVIPLFSPQCGECRICKHPESNFCSRSDLLMPRGTLREGTSRFSCKGKQIHNFISTSTFSQYTVVDDIAVAKIDGASPLDKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVIIGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYSKPIQEVLQEMTDGGVDFSFEVIGRLDTMTSALLSCHAACGVSVVVGVPPNAQNLSMNPMLLLLGRTWKGAIFGGFKSKDSVPKLVADFMAKKFPLDPLITHVLPFEKINEAFDLLRSGKSIRTVLTF,seq_ec28de4ed34ea279,nadh +fold1_WT_idx000037,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSTAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICHTDDHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQNLSINPMLLLTGRTWKGAVYGGFKSKEGIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTVLTF,seq_058451849e1e842e,acetaldehyde +fold1_MD_idx000042,test,Cc1cc(O)c2ccccc2c1O,MSSGIHVALVTGGNKGIGLAIVRDLCRLFSGDVVLTARDVTRGQAAVQQLQAEGLSPRFHQLDIDDLQSIRALRDFLRKEYGGLDVLVNNAGIAFKVADPTPFHIQAEVTMKTNFFGTRDVATELLPLIKPQGRVVNVSSIMSVRALKSCSPELQQKFRSETITEEELVGLMNKFVEDTKKGVHQKEGWPSSAYGVTKIGVTVLSRIHARKLSEQRKGDKILLNACCPGWVRTDMAGPKATKSPEEGAETPVYLALLPPDAEGPHGQFVSEKRVEQW,seq_6412200de50a51c8,1-octanol +fold1_WT_idx000042,test,CC1=C(/C=C/C(C)=C\C=C\C(C)=C\CO)C(C)(C)CCC1,MSTAGKVIKCKAAVLWELHKPFTIEDIEVAPPKAHEVRIKMVATGVCRSDDHVVSGTLVTPLPAVLGHEGAGIVESVGEGVTCVKPGDKVIPLFSPQCGECRICKHPESNFCSRSDLLMPRGTLREGTSRFSCKGKQIHNFISTSTFSQYTVVDDIAVAKIDGASPLDKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVIIGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYSKPIQEVLQEMTDGGVDFSFEVIGRLDTMTSALLSCHAACGVSVVVGVPPNAQNLSMNPMLLLLGRTWKGAIFGGFKSKDSVPKLVADFMAKKFPLDPLITHVLPFEKINEAFDLLRSGKSIRTVLTF,seq_ec28de4ed34ea279,1-octanol +fold1_MD_idx000056,test,O=C1C(=O)c2ccccc2-c2ccccc21,MDPKSQRVKFNDGHFIPVLGFGTYAPEEVPKSEALEATKFAIEVGFRHVDSAHLYQNEEQVGQAIRSKIADGTVKREDIFYTSKLWCNSLQPELVRPALEKSLQNLQLDYVDLYIIHSPVSLKPGNKFVPKDESGKLIFDSVDLCHTWEALEKCKDAGLTKSIGVSNFNCKQLEKILNKPGLKYKPVCNQVECHPYLNQSKLLEFCKSHDIVLVAYAALGAQLLSEWVNSNNPVLLEDPVLCAIAKKHKQTPALVALRYQVQRGVVVLAKSFNKKRIKENMQVFDFELTPEDMKAIDGLNRNTRYYDFQQGIGHPEYPFSEEY,seq_3c069eb50132ece1,1-pentanol +fold1_WT_idx000060,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPWQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNNSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP,seq_c710a069269a44b2,2-buten-1-ol +fold1_WT_idx000063,test,CCCCCCCCO,MSTAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICHTDDHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQNLSINPMLLLTGRTWKGAVYGGFKSKEGIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTVLTF,seq_058451849e1e842e,1-butanol +fold1_MD_idx000064,test,O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,MAKYYNEPCHTFNEYLLIPGLSTVDCIPSNVNLSTPLVKFQKGQQSEINLKIPLVSAIMQSVSGEKMAIALAREGGISFIFGSQSIESQAAMVHAVKNFKAGFVVSDSNVKPDQTFADVLAISQRTTHNTVAVTDDGTPHGVLLGLVTQRDYPIDLTQTETKVSDMMTPFSKLVTAHQDTKLSEANKIIWEKKLNALPIIDDDQHLRYIVFRKDYDRSQVCHNELVDSQKRYLVGAGINTRDFRERVPALVEAGADVLCIDSSDGFSEWQKITIGWIREKYGDKVKVGAGNIVDGEGFRYLADAGADFIKIGIGGGSICITREQKGIGRGQATAVIDVVAERNKYFEETGIYIPVCSDGGIVYDYHMTLALAMGADFIMLGRYFARFEESPTRKVTINGSVMKEYWGEGSSRARNWQRFDLGGKQKLSFEEGVDSYVPYAGKLKDNVEASLNKVKSTMCNCGALTIPQLQSKAKITLVSSVSIVEGGAHDVIVKDRINDYHPK,seq_fc500fa7bab7b53f,12-hydroxydodecanoic acid +fold1_MD_idx000074,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MLRIAKEALTFDDVLLVPAHSTVLPNTADLSTQLTKTIRLNIPMLSAAMATVTEARLAIALAQEGGIGFIHKNMSIERQAEEVRRVKKHESGVVTDPQTVLPTTTLREVKELTERNGFAGYPVVTEENELVGIITGRDVRFVTDLNQPVSVYMTPKERLVTVREGEAREVVLAKMHEKRVEKALVVDDEFHLIGMITVKDFQKAERKPNACKDEQGRLRVGAAVGAGAGNEERVDALVAAGVDVLLIDSSHGHSEGVLQRIRETRAKYPDLQIIGGNVATAAGARALAEAGCSAVKVGIGPGSICTTRIVTGVGVPQITAVADAVEALEGTGIPVIADGGIRFSGDIAKAIAAGASAVMVGSMLAGTEESPGEIELYQGRSYKSYRGMGSLGAMSKGSSDRYFQSDNAADKLVPEGIEGRVAYKGRLKEIIHQQMGGLRSCMGLTGCGTIDELRTKAEFVRISGAGIQESHVHDVTITKESPNYRLGS,seq_ceed38078412d9c6,nadh +fold1_WT_idx000076,test,CCO,MSTAGKVIKCKAAVLWEEKKPFSIEEVEVAPPKAHEVRIKMVATGICRSDDHVVSGTLVTPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFTPQCGKCRVCKHPEGNFCLKNDLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVTALSCCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGAIFGGFKSKDSVPKLVADFMAKKFALDPLITHVLPFEKINEGFDLLRSGESIRTILTF,seq_a6cdecc7fae77393,ethanol +fold1_MD_idx000077,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MLRIAKEALTFDDVLLVPAHSTVLPNTADLSTQLTKTIRLNIPMLSAAMDTVTEARLAIALAQEGGIGFIHKNMSIERQAEEVRRVKKHESGVVTDPQTVLPTTTLREVKELTERNGFAGYPVVTEENELVGIITGRDVRFVTDLNQPVSVYMTPKERLVTVREGEAREVVLAKMHEKRVEKALVVDDEFHLIGMITVKDFQKAERKPNACKDEQGRLRVGAAVGAGAGNEERVDALVAAGVDVLLIDSSHGHSEGVLQRIRETRAKYPDLQIIGGNVATAAGARALAEAGCSAVKVGIGPGSICTTRIVTGVGVPQITAVADAVEALEGTGIPVIADGGIRFSGDIAKAIAAGASAVMVGSMLAGTEASPGEIELYQGRSYKSYRGMGSLGAMSKGSSDRYFQSDNAADKLVPEGIEGRVAYKGRLKEIIHQQMGGLRSCMGLTGCGTIDELRTKAEFVRISGAGIQESHVHDVTITKESPNYRLGS,seq_a0f9e0ff11d11a5d,ethanol +fold1_MD_idx000081,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MLRIAKEALTFDDVLLVPAHSTVLPNTADLSTQLTKTIRLNIPMLSAAMDTVTEARLAIALAQEGGIGFIHKNMSIERQAEEVRRVKKHESGVVTDPQTVLPTTTLREVKELTERNGFAGYPVVTEENELVGIITGRDVRFVTDLNQPVSVYMTPKERLVTVREGEAREVVLAKMHEKRVEKALVVDDEFHLIGMITVKAFQKAERKPNACKDEQGRLRVGAAVGAGAGNEERVDALVAAGVDVLLIDSSHGHSEGVLQRIRETRAKYPDLQIIGGNVATAAGARALAEAGCSAVKVGIGPGSICTTRIVTGVGVPQITAVADAVEALEGTGIPVIADGGIRFSGDIAKAIAAGASAVMVGSMLAGTEESPGEIELYQGRSYKSYRGMGSLGAMSKGSSDRYFQSDNAADKLVPEGIEGRVAYKGRLKEIIHQQMGGLRSCMGLTGCGTIDELRTKAEFVRISGAGIQESHVHDVTITKESPNYRLGS,seq_824c59abce7cd0ad,ethanol +fold1_WT_idx000081,test,CCCCCCO,MSTAGKVIKCKAAVLWEEKKPFSIEEVEVAPPKAHEVRIKMVATGICRSDDHVVSGTLVTPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFTPQCGKCRVCKHPEGNFCLKNDLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVTALSCCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGAIFGGFKSKDSVPKLVADFMAKKFALDPLITHVLPFEKINEGFDLLRSGESIRTILTF,seq_a6cdecc7fae77393,ethanol +fold1_WT_idx000090,test,OC1CCCCC1,MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAVGICGTDDHVVSGTMVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLAIPQCGKCRICKNPESNYCLKNDVSNPQGTLQDGTSRFTCRRKPIHHFLGISTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAIMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSMNPMLLLTGRTWKGAILGGFKSKECVPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTILMF,seq_7d59d34e1e507c90,nad+ +fold1_MD_idx000099,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MDLSAASHRIPLSDGNSIPIIGLGTYSEPKSTPKGACATSVKVAIDTGYRHIDGAYIYQNEHEVGEAIREKIAEGKVRREDIFYCGKLWATNHVPEMVRPTLERTLRVLQLDYVDLYIIHVPMAFKPGDEIYPRDENGKWLYHKSNLCATWEAMEACKDAGLVKSLGVSNFNRRQLELILNKPGLKHKPVSNQVECHPYFTQPKLLKFCQQHDIVITAYSPLGTSRNPIWVNVSSPPLLKDALLNSLGKRYNKTAAQIVLRFNIQRGVVVIPKSFNLERIKENFQIFDFSLTEEEMKDIEALNKNVRFVELLMWRDHPEYPFHDEY,seq_239be2999c1039e6,(r)-2-butanol +fold1_WT_idx000102,test,C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12,MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAAGICRSDEHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRICKNPESNYCLKNDLGNPRGTLQDGTRRFTCSGKPIHHFVGVSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSINPMLLLTGRTWKGAIFGGFKSKESVPKLVADFMAKKFSLDALITNILPFEKINEGFDLLRSGKSIRTVLTF,seq_703fd8a9f0cc228b,1-hexanol +fold1_MD_idx000107,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MDSISLRVALNDGNFIPVLGFGTTVPEKVAKDEVIKATKIAIDNGFRHFDSAYLYEVEEEVGQAIRSKIEDGTVKREDIFYTSKLWSTFHRPELVRTCLEKTLKSTQLDYVDLYIIHFPMALQPGDIFFPRDEHGKLLFETVDICDTWEAMEKCKDAGLAKSIGVSNFNCRQLERILNKPGLKYKPVCNQVECHLYLNQSKMLDYCKSKDIILVSYCTLGSSRDKTWVDQKSPVLLDDPVLCAIAKKYKQTPALVALRYQLQRGVVPLIRSFNAKRIKELTQVFEFQLASEDMKALDGLNRNFRYNNAKAFDDHPNHPFTDE,seq_a08b37f426678534,nad+ +fold1_WT_idx000111,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MDLTNKNVIFVAALGGIGLDTSRELVKRNLKNFVILDRVENPTALAELKAINPKVNITFHTYDVTVPVAESKKLLKKIFDQLKTVDILINGAGILDDHQIERTIAINFTGLVNTTTAILDFWDKRKGGPGGIIANICSVTGFNAIHQVPVYSASKAAVVSFTNSLAKLAPITGVTAYSINPGITRTPLVHTFNSWLDVEPRVAELLLSHPTQTSEQCGQNFVKAIEANKNGAIWKLDLGTLEAIEWTKHWDSHI,seq_1ea15d270fb7d9a7,nad+ +fold1_MD_idx000119,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MDSISLRVALNDGNFIPVLGFGTTVPEKVAKDEVIKATKIAIDNGFRHFDSAYLYEVEEEVGQAIRSKIEDGTVKREDIFYTSKLWSTFHRPELVRTCLEKTLKSTQLDYVDLYIIHFPMALQPGDIFFPRDEHGKLLFETVDICDTWEAMEKCKDAGLAKSIGVSNFNCRQLERILNKPGLKYKPVCNQVECHLYLNQSKMLDYCKSKDIILVSYATLGSSRDKTWVDQKSPVLLDDPVLCAIAKKYKQTPALVALRYQLQRGVVPLIRSFNAKRIKELTQVFEFQLASEDMKALDGLNRNFRYNNAKYFDDHPNHPFTDE,seq_d25c4854cd21247c,nad+ +fold1_MD_idx000120,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MDSISLRVALNDGNFIPVLGFGTTVPEKVAKDEVIKATKIAIDNGFRHFDSAYLYEVEEEVGQAIRSKIEDGTVKREDIFYTSKLWSTFHRPELVRTCLEKTLKSTQLDYVDLYIIHFPMALQPGDIFFPRDEHGKLLFETVDICDTWEAMEKCKDAGLAKSIGVSNFNCRQLERILNKPGLKYKPVCNQVECHLYLNQSKMLDYCKSKDIILVSYCTLGSSRDKTWVDQKSPVLLDDPVLAAIAKKYKQTPALVALRYQLQRGVVPLIRSFNAKRIKELTQVFEFQLASEDMKALDGLNRNFRYNNAKYFDDHPNHPFTDE,seq_8c81e058b5ffafdd,nad+ +fold1_MD_idx000127,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MAGRWNLEGCTALVTGGSRGIGYGIVEELASLGASVYTCSRNQKELNDCLTQWRSKGFKVEASVCDLSSRSERQELMNTVANHFHGKLNILVNNAGIVIHKEAKDYTVEDYSLIMSINFEAAYHLSVLAHPFLKASERGNVVFISSVSGALAVPYEAVYGATKGAMDQLTRCLAFEWAKDNIRVNGVGPGVIATSLVEMTIQDPEQKENLNKLIDRCALRRMGEPKELAAMVAFLCFPAASYVTGQIIYVDGGLMANCGF,seq_fe6dbf098df2bafa,nad+ +fold1_MD_idx000131,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MAGRWNLEGCTALVTGGSRGIGYGIVEELASLGASVYTCSRNQKELNDCLTQWRSKGFKVEASVCDLSSRSERQELMNTVANHFHGKLNILVNNAGIVIYKEAKDYTVEDYSLIMSINFEAAYHLSVLAHPFLKASERGNVVFISSVAGALAVPYVAVYGATKGAMDQLTRCLAFEWAKDNIRVNGVGPGVIATSLVEMTIQDPEQKENLNKLIDRCALRRMGEPKELAAMVAFLCFPAASYVTGQIIYVDGGLMANCGF,seq_f90e4c1d17089b81,nad+ +fold1_MD_idx000142,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,AASSTNARLTNPPRLLSKPRLSPTSVANLRFPAADFSTRFFADSSSPRLRSVPFPVVFSDQRRRRSMEPSNVYVASNSTEMEIGSHDIVKNPSLICAPVMADSIDKMVIETSKAHELGADLVEIRLDWLKDFNPLEDLKTIIKKSPLPTLFTYRPKWEGGQYEGDENERRDVLRLAMELGADYIDVELQVASEFIKSIDGKKPGKFKVIVSSHNYQNTPSVEDLDGLVARIQQTGADIVKIATTAVDIADVARMFHITSKAQVPTIGLVMGERGLMSRILCSKFGGYLTFGTLDSSKVSAPGQPTIKDLLDLYNFRRIGPDTKVYGIIGKPVSHSKSPIVHNQAFKSVDFNGVYVHLLVDNLVSFLQAYSSSDFAGFSCTIPHKEAALQCCDEVDPLAKSIGAVNTILRRKSDGKLLGYNTDCIGSISAIEDGLRSSGDPSSVPSSSSPLASKTVVVIGAGGAGKALAYGAKEKGAKVVIANRTYERALELAEAIGGKALSLTDLDNYHPEDGMVLANTTSMGMQPNVEETPISKDALKHYALVFDAVATPRITRLLREAEESGAITVSGSEMFVRQAYEQFEIFTGLPAPKELYWQIMSKY,seq_ad00cfb11102b722,nad+ +fold1_WT_idx000145,test,CCCCCCO,MANEVIKCKAAVAWEAGKPLSIEEIEVAPPKAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKTILHYMGTSTFSEYTVVADISVAKIDPLAPLDKVCLLGCGISTGYGAAVNTAKLEPGSVCAVFGLGGVGLAVIMGCKVAGASRIIGVDINKDKFARAKEFGATECINPQDFSKPIQEVLIEMTDGGVDYSFECIGNVKVMRAALEACHKGWGVSVVVGVAASGEEIATRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTHNLSFDEINKAFELMHSGKSIRTVVKI,seq_d564911abb9c94b6,nad+ +fold1_MD_idx000145,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MKQLTILGSTGSIGCSTLDVVRHNPEHFRVVALVAGKNVTRMVEQCLEFSPRYAVMDDEASAKLLKTMLQQQGSRTEVLSGQQAACDMAALEDVDQVMAAIVGAAGLLPTLAAIRAGKTILLANKESLVTCGRLFMDAVKQSKAQLLPVDSEHNAIFQSLPQPIQHNLGYADLEQNGVVSILLTGSGGPFRETPLRDLATMTPDQACRQPNWSMGRKISVDSATMMNKGLEYIEARWLFNASASQMEVLIHPQSVIHSMVRYQDGSVLAQLGEPDMRTPIAHTMAWPNRVNSGVKPLDFCKLSALTFAAPDYDRYPCLKLAMEAFEQGQAATTALNAANEITVAAFLAQQIRFTDIAALNLSVLEKMDMREPQCVDDVLSVDANAREVARKEVMRLAS,seq_122f11b6c69f8c75,nad+ +fold1_MD_idx000149,test,O=C([O-])C(=O)CO,MKIIAYAVRDDERPFFDTWMKENPDVEVKLVPELLTEDNVDLAKGFDGADVYQQKDYTAEVLNKLADEGVKNISLRNVGVDNLDVPTVKARGLNISNVPAYSPNAIAELSVTQLMQLLRQTPLFNKKLAKQDFRWAPDIAKELNTMTVGVIGTGRIGRAAIDIFKGFGAKVIGYDVYRNAELEKEGMYVDTLDELYAQADVITLHVPALKDNYHMLNADAFSKMKDGAYILNFAKGTLIDSEDLIKALDSGKVAGAALDTYEYETKIFNKDLEGQTIDDKVFMNLFNRDNVLITPHTAFYTETAVHNMVHVSMNSNKQFIETGKADTQVKFD,seq_76d8a203902f6b73,nad+ +fold1_MD_idx000156,test,O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1,MDVTAKYELIGLMAYPIRHSLSPEMQNKALEKAGLPFTYMAFEVDNDSFPGAIEGLKALKMRGTGVAMPNKQLACEYVDELTPAAKLVGAINTIVNDDGYLRGYNTDGTGHIRAIKESGFDIKGKTMVLLGAGGASTAIGAQGAIEGLKEIKLFNRRDEFFDKALAFAQRVNENTDCVVTVTDLADQQAFAEALASADILTNGTKVGMKPLENESLVNDISLLHPGLLVTECVYNPHMTKLLQQAQQAGCKTIDGYGMLLWQGAEQFTLWTGKDFPLEYVKQVMGFGA,seq_de223695bc42246f,nad+ +fold1_MD_idx000159,test,O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1,MDVTAKYELIGLMAYPIRHSLSPEMQNKALEKAGLPFTYMAFEVDNDSFPGAIEGLKALKMRGTGVSMPNKQLACEYVDELTPAAKLVGAINTIVNDDGYLRGYNTDGTGHIRAIKESGFDIKGKTMVLLGAGGASTAIGAQGAIEGLKEIKLFNRRDEFFDKALAFAQRVNENTDCVVTVTDLADQQAFAEALASADILTNGTKVGMKPLENESLVNDISLLHPGLLVTECVYNPHMTKLLQQAQQAGCKTIDGYGMLLWAGAEQFTLWTGKDFPLEYVKQVMGFGA,seq_dc2ba9c6964801cc,nad+ +fold1_WT_idx000160,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MLYANPNTESSPVGFRKKYDNFI,seq_0dc3eafd5449ed76,nad+ +fold1_WT_idx000161,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MSIPETQKGVIFYESHGKLEYKDIPVPKPKANELLINVKYSGVCHTDLHAWHGDWPLPVKLPLVGGHEGAGVVVGMGENVKGWKIGDYAGIKWLNGSCMACEYCELGNESNCPHADLSGYTHDGSFQQYATADAVQAAHIPQGTDLAQVAPILCAGITVYKALKSANLMAGHWVAISGAAGGLGSLAVQYAKAMGYRVLGIDGGEGKEELFRSIGGEVFIDFTKEKDIVGAVLKATDGGAHGVINVSVSEAAIEASTRYVRANGTTVLVGMPAGAKCCSDVFNQVVKSISIVGSYVGNRADTREALDFFARGLVKSPIKVVGLSTLPEIYEKMEKGQIVGRYVVDTSK,seq_b9dd1320f0f007db,nad+ +fold1_WT_idx000171,test,CCC(=O)C(C)=O,MELFLAGRRVLVTGAGKGIGRGTVQALHATGARVVAVSRTQADLDSLVRECPGIEPVCVDLGDWEATERALGSVGPVDLLVNNAAVALLQPFLEVTKEAFDRSFEVNLRAVIQVSQIVARGLIARGVPGAIVNVSSQCSQRAVTNHSVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTSMGQATWSDPHKAKTMLNRIPLGKFAEVEHVVNAILFLLSDRSGMTTGSTLPVEGGFWAC,seq_09a3ef8dc8ddb065,nad+ +fold1_WT_idx000173,test,CCCC(=O)C(C)=O,MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAHVVAVSRTQADLDSLVSECPGVETVCVDLADWEATEQALSSVGPVDLLVNNAAVALLQPFLEVTKEAFDMSFNVNLRAVIQVSQIVARGMIARGAPGAIVNVSSQASQRALANHSVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTSMGRTNWSDPHKAKVMLDRIPLGKFAEVENVVDAILFLLSHRSNMTTGSTLPVDGGFLVT,seq_effc248fbabec511,nad+ +fold1_MD_idx000179,test,O=C([O-])C[C@H](O)C(=O)[O-],MLSRLRVVSTTCTLACRHLHIKEKGKPLMLNPRTNKGMAFTLQERQMLGLQGLLPPKIETQDIQALRFHRNLKKMTSPLEKYIYIMGIQERNEKLFYRILQDDIESLMPIVYTPTVGLACSQYGHIFRRPKGLFISISDRGHVRSIVDNWPENHVKAVVVTDGERILGLGDLGVYGMGIPVGKLCLYTACAGIRPDRCLPVCIDVGTDNIALLKDPFYMGLYQKRDRTQQYDDLIDEFMKAITDRYGRNTLIQFEDFGAHNAFRFLRKYREKYCTFNDDIQGTAAVALAGLLAAQKVISKPISEHKILFLGAGEAALGIANLIVMSMVENGLSEQEAQKKIWMFDKYGLLVKGRKAKIDSYQEPFTHSAPESIPDTFEDAVNILKPSTIIGVAGAGRLFTPDVIRAMASINERPVIFALSNPTAQAECTAEEAYTLTEGRCLFASGSPFGPVKLTDGRVFTPGQGNNVYIFPGVALAVILCNTRHISDSVFLEAAKALTSQLTDEELAQGRLYPPLANIQEVSINIAIKVTEYLYANKMAFRYPEPEDKAKYVKERTWRSEYDSLLPDVYEWPESASSPPVITE,seq_8222507c344135ee,nad+ +fold1_MD_idx000192,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MLSRLRVVSTTCTLACRHLHIKEKGKPLMLNPRTNKGMAFTLQERQMLGLQGLLPPKIETQDIQALRFHRNLKKMTSPLEKYIYIMGIQERNEKLFYRILQDDIESLMPIVYTPTVGLACSQYGHIFRRPKGLFISISDRGHVRSIVDNWPENHVKAVVVTDGERILGLGDLGVYGMGIPVGKLCLYTACAGIRPDRCLPVCIDVGTDNIALLKDPFYMGLYQKRDRTQQYDDLIDEFMKAITDRYGRNTLIQFEDFGNHNAFRFLRKYREKYCTFNDDIQGTAAVALAGLLAAQKVISKPISEHKILFLGAGEAALGIANLIVMSMVENGLSEQEAQKKIWMFDKYGLLVKGRKAKIDSYQEPFTHSAPESIPDTFEDAVNILKPSTIIGVAGAGRLFTPDVIRAMASINERPVIFALSNPTAQAECTAEEAYTLTEGRCLFASGSPFGPVKLTDGRVFTPGQGNNVYIFPGVALAVILCNTRHISDSVFLEAAKALTSQLTDEELAQGRLYPPLANIQEVSINIAIKVTEYLYANKMAFAYPEPEDKAKYVKERTWRSEYDSLLPDVYEWPESASSPPVITE,seq_e88d3d1161169a74,nad+ +fold1_WT_idx000202,test,O=C(CO)CO,MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT,seq_6365954640599005,nad+ +fold1_MD_idx000215,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MLSTRTAAVAASASPASPWKLGGRSEGGASCDGCRTYRNTLRRRAAPAKVRALPPRRVDAVAMVSNAETETEKEQEEAAAASEELPVMPWATSVASGYTLLRDPHHNKGLAFTEEERDGHYLRGLLPPAVLSQELQIKKFMNTLRQYQTPLQRYIAMMNLQETDERLFYKLLIDNVVELLPFVYTPTVGEACQKYGSIFGRPQGLYVSLKDKGKVLEVLRNWPHRNIQVICVTDGELILGLGDLGCQGMGIPVGKLALYTALGGVDPSVCLPITIDVGTNNEFLLNDEFYIGLRQKRATGEEYDELIEEFMSAVKQFYGEKVLIQFEDFANHNAFDLLEKYSKSHLVFNDDIQGTASVVLAGLLAALKMVGGTLAEQTYLFLGAGEAGTGIAELIALEISKQTNAPIEECRKKVWLVDSKGLIVDSRKGSLQPFKKPWAHEHEPLKTLYDAVQSIKPTVLIGTSGVGRTFTKEIIEAMSSFNERPIIFSLSNPTSHSECTAEQAYTWSQGRSIFASGSPFAPVEYEGKTFVPGQSNNAYIFPGLGLGLVISGAVRVHEDMLLAASKALADQATQDNFEKGSIFPPFTSIRKISAHIAAAVAGKAYELGLATRLPPPSDLVKYAENCMYTPVYRNYR,seq_fad66fae62cadc49,all-trans-retinal +fold1_WT_idx000219,test,O=C[C@@H](O)[C@H](O)CO,MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT,seq_6365954640599005,9-cis-retinal +fold1_WT_idx000229,test,O=C(CO)[C@H](O)[C@H](O)CO,MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT,seq_6365954640599005,nadh +fold1_MD_idx000231,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPDIAGQDKANPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTKDFESLMDGAKLLKCSEFGDAIIENM,seq_f3b15b11d66aaa0a,nadh +fold1_MD_idx000234,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPDIAGQDKANPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTGDFEGLMDGAKLLKCSEFGDAIIENM,seq_ed43dc833fd00fd3,ethanol +fold1_MD_idx000235,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MAKIKVEGTVVELDGDEMTRVIWKDIKDRLILPYLDVNLDYYDLGIEHRDETDDQVTIDAAHAIQKHHVGVKCATITPDEARVKEFGLKKMWKSPNGTIRNILGGTIFREPIVMSNVPRLVPGWTKPIVVARHAFGDQYKATDFKVPGAGQLTVTFTPDDGSEPIQHVVYNYGEDGGVAQVQYNVNDSIRGFARACFNYGLMRHYPVYLSTKNTILKAYDGQFKDIFAEVFETEYKDRYAEAGLTYEHRLIDDMVASSLKWHGGYIWACKNYDGDVQSDSVAQGFGSLGLMTSVLMTPDGQTVEAEAAHGTVTDHYRRWQKGEKTSTNPIASIFAWTGGLKHRADLDGTPEVRHFAKTLEKVIVDTVEGGQMTKDLAMLIGPDEPWLDTDGFMNALDENLAKALAE,seq_4c181fed363fe0e5,nad+ +fold1_WT_idx000237,test,O=C(CO)[C@H](O)[C@@H](O)CO,MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAQVVAVSRTREDLDSLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVATLQPFLEVTKEACDTSFNVNFRAVVQVSQIVARGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTPMGRANWSDPHKAKVMLDRIPLGKFAEVENVVDTILFLLSNRSSMTTGSALPVDGGFLAT,seq_58e775d6beada24f,ethanol +fold1_MD_idx000237,test,O=C(O)CC(C(=O)O)C(O)C(=O)O,MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHMGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM,seq_5401ee499b00d3a3,ethanol +fold1_MD_idx000240,test,O=C(O)CC[C@@H](O)C(=O)O,MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIFAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM,seq_53994fd00eeceaa0,ethanol +fold1_WT_idx000242,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT,seq_6365954640599005,ethanol +fold1_WT_idx000244,test,OC[C@@H](O)C(O)[C@@H](O)CO,MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVALLQPFLEVTKEACDTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT,seq_2c0bb0df4a8502ca,ethanol +fold1_MD_idx000246,test,O=C(O)CCC(=O)C(=O)O,MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFCENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM,seq_86436b762f48776d,ethanol +fold1_MD_idx000250,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGRQAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL,seq_7a7e9cf353d6da98,ethanol +fold1_MD_idx000257,test,O=C(O)CCC(=O)C(=O)O,MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIQNILGGTVFREAIICKNIPRLVSGWVKPIIIGRHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL,seq_209d86de19e3d71e,ethanol +fold1_MD_idx000260,test,O=C(O)CCC(=O)C(=O)O,MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGGHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL,seq_b22697578753dec2,ethanol +fold1_WT_idx000266,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MWLYLAVFVGLYYLLHWYRERQVLSHLRDKYVFITGCDSGFGKLLARQLDARGLRVLAACLTEKGAEQLRGQTSDRLETVTLDVTKTESVAAAAQWVKECVRDKGLWGLVNNAGISLPTAPNELLTKQDFVTILDVNLLGVIDVTLSLLPLVRRARGRVVNVSSVMGRVSLFGGGYCISKYGVEAFSDSLRRELSYFGVKVAMIEPGYFKTAVTSKERFLKSFLEIWDRSSPEVKEAYGEKFVADYKKSAEQMEQKCTQDLSLVTNCMEHALIACHPRTRYSAGWDAKLLYLPMSYMPTFLVDAIMYWVSPSPAKAL,seq_91b6708f1d46e28c,ethanol +fold1_WT_idx000272,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEATKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAVEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY,seq_66391f85e632a78f,ethanol +fold1_WT_idx000277,test,OCC1(O)OC[C@@H](O)[C@@H](O)[C@H]1O,MSPSAVDDAPKATGAAISVKPNIGVFTNPKHDLWISEAEPSADAVKSGADLKPGEVTIAVRSTGICGSDVHFWHAGCIGPMIVEGDHILGHESAGEVIAVHPTVSSLQIGDRVAIEPNIICNACEPCLTGRYNGCEKVEFLSTPPVPGLLRRYVNHPAVWCHKIGNMSWENGALLEPLSVALAGMQRAKVQLGDPVLVCGAGPIGLVSMLCAAAAGACPLVITDISESRLAFAKEICPRVTTHRIEIGKSAEETAKSIVSSFGGVEPAVTLECTGVESSIAAAIWASKFGGKVFVIGVGKNEISIPFMRASVREVDIQLQYRYSNTWPRAIRLIESGVIDLSKFVTHRFPLEDAVKAFETSADPKSGAIKVMIQSLD,seq_fa688afcf09e58e4,1-octanol +fold1_WT_idx000280,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MNILLFGKTGQVGWELQRSLAPVGNLIALDVHSKEFCGDFSNPKGVAETVRKLRPDVIVNAAAHTAVDKAESEPELAQLLNATSVEAIAKAANETGAWVVHYSTDYVFPGTGDIPWQETDATSPLNVYGKTKLAGEKALQDNCPKHLIFRTSWVYAGKGNNFAKTMLRLAKERQTLSVINDQYGAPTGAELLADCTAHAIRVALNKPEVAGLYHLVAGGTTTWHDYAALVFDEARKAGITLALTELNAVPTSAYPTPASRPGNSRLNTEKFQRNFDLILPQWELGVKRMLTEMFTTTTI,seq_5a44bd00b077db95,1-octanol +fold1_MD_idx000285,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRLLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM,seq_42f2405494cc6b4f,1-octanol +fold1_MD_idx000290,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRNLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM,seq_c5971b7664e9d317,1-octanol +fold1_MD_idx000296,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MQFNVAIMTKRTFGVIGLAVMGENLALNVESRGFPIAVFNRTPNKTEKFMAERAVGKDIKAAYTVEEFVQLLERPRKILVMVKAGGPVDAVINELKPLLEEGDMIIDGGNSLYEDTERRTKDLEATGLGFVGMGVSGGEEGALLGPSLMPGGTPAAYKELEPILTKIAAQVEDPDNPACVTFIGPGGAGHYVKMVHNGIEYGDMQLIAEAYDILKNGLGLSNEQLHEVFGQWNQTDELNSFLIEISTDIFAKKDPETGGHLIDYILDAAGQKGTGRWTVMSGLELGVPIPTIYAAVNARVMSSLKEERVAASGQLSGPSKTFSGDVEAWIPKVRDALYCSKMCSYAQGMALIAKASQEFGYDVNLPEIARIWKGGCIIRAGFLDKIKKAFKDNPQLPNLLLAPEFKQSILDRQGPWREVLMLANEMGIAVPAFSSSLDYFDSYRRAVLPQNLTQAQRDYFGAHTYERTDKPRGEFFHTEWLD,seq_a05fbc3fb04e57f9,4-oxoretinal +fold1_MD_idx000307,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MKSHIGLIGLAVMGQNLALNIARKGYKVSVYDIIAQRTEEFVKNRVTNEEIEPHYDIESFVKSLERPRKIILMVKAGKPVDDTISQLLPHLEPGDLIIDGGNSHYMDTERRFKELSEKGILFLGMGVSGGEYGALHGPSLMPGGSREAYNLVEEILLEIAAKTEDGPCCTYVGERSAGHFVKMVHNGIEYAIMQAIAEVYHIMRDVLSLSSEEMSSIFEEWNRGELSSFLVEITYKILRKKDEETGKPMVDVILDKAEQKGTGKWTSQAALDLGIPTPSINLAVVERVISHFKDIRTRLSKLYNKRRSATQGSEEFLRDLRNSLFFAMFMAFSQGMWLIAEASKEFGYGVSLSEVLRIWKGGCIIRAKLIDTLRRYISNENAYLLENEEVMNLLKGKIDSLKNILKASIENEIPVPVLSSSYNYFMSLTEERLPANLIQAQRDFFGAHTFERVDREGVFHINWEEGEIG,seq_1fd20748ef3aae2f,indole-3-ethanol +fold1_WT_idx000319,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAHVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY,seq_d446e9e7dd34dcb0,nad+ +fold1_MD_idx000322,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKESIAEKDADWRKATENGFKVGTYEELIPQADLVINLTPDKVHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG,seq_51afe312fa5e9e51,nad+ +fold1_MD_idx000329,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKEAIAEKQASWRKATENGFKVGTYEELIPQADLVINLTPDKQHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG,seq_dc340bdd159a067f,nad+ +fold1_MD_idx000334,test,O=C(O)CCC(=O)C(=O)O,MAKVSLEKDKIKFLLVEGVHQKALESLRAAGYTNIEFHKGALDDEQLKESIRDAHFIGLRSRTHLTEDVINAAEKLVAIGCFCIGTNQVDLDAAAKRGIPVFNAPFSNTRSVAELVIGELLLLLRGVPEANAKAHRGVWNALAAGSFEARGKKLGIIGYGHIGTQLGILAESLGMYVYFYDIENKLPLGNATQVQHLSDLLNMSDVVSLHVPENPSTKNMMGAKEISLMKPGSLLINASRGTVVDIPALCDALASKHLAGAAIDVFPTEPATNSDPFTSPLCEFDNVLLTPHIGGSTQEAQENIGLEVAGKLIKYSDNGSTLSAVNFPEVSLPLHGGRRLMHIHENRPGVLTALNKIFAEQGVNIAAQYLQTSAQMGYVVIDIEADEDVAEKALQAMKAIPGTIRARLLY,seq_f01603d658581331,nad+ +fold1_MD_idx000337,test,O=C(O)CCC(=O)C(=O)O,MAKVSLEKDKIKFLLVEGVHQKALESLRAAGYTNIEFHKGALDDEQLKESIRDAHFIGLRSRTHLTEDVINAAEKLVAIGCFCIGTNQVDLDAAAKRGIPVFNAPFSNTRSVAELVIGELLLLLRGVPEANAKAHRGVGNKLAAGSFEARGKKLGIIGYGHIGTQLGILAESLGMYVYFYDIENKLPLGNATQVQHLSDLLNMSDVVSLHVPENPSTKNMMGAKEISLMKPGSLLINASRGTVVDIPALCDALASKHLAGAAIDVFPTEPATNSDPFTSPLCEFDNVLLTPHIGGSTQEAQENIGLEVAGKLIKYSDNGSTLSAVNFPEVSLPLHGGRRLMHIHENRPGVLTALNKIFAEQGVNIAAQYLQTSAQMGYVVIDIEADEDVAEKALQAMKAIPGTIRARLLY,seq_4bf5533f81cf68e7,nad+ +fold1_WT_idx000341,test,OC1OC[C@H](O)[C@H](O)[C@H]1O,MALRWGIVSAGLISSDFTTVLRLLPRSEHQVVAVAARDLSRAKEFARKHDIPKAYGSYEELAKDPNVEVAYIGTQHPQHKATVLLCLAAGKAVLCEKPMGVNAAEVREMVAEARSRGLFLMEAIWTRFFPAVEALRSVLAQETLGDLRVVQANFGKSIANVPRSVDWAQAGGSLLDLGIYCLQFISMVYGGQKPEKISAVGRRYETGVDDTVSVLLQYPGGVQGSFTCSITSQLSNTVSVSGTKGMAQILDPCWCPTELVVKGEHKEFPLPSAPGEEFNYTNGMGMCYEAKHVRECLKKGLKESPMITLAESELLADILEEVRKAIGVTFPQDKC,seq_f0944df0e31d9d99,nad+ +fold1_WT_idx000343,test,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O,MALRWGIVSAGLISSDFTTVLRLLPRSEHQVVAVAARDLSRAKEFARKHDIPKAYGSYEELAKDPNVEVAYIGTQHPQHKATVLLCLAAGKAVLCEKPMGVNAAEVREMVAEARSRGLFLMEAIWTRFFPAVEALRSVLAQETLGDLRVVQANFGKSIANVPRSVDWAQAGGSLLDLGIYCLQFISMVYGGQKPEKISAVGRRYETGVDDTVSVLLQYPGGVQGSFTCSITSQLSNTVSVSGTKGMAQILDPCWCPTELVVKGEHKEFPLPSAPGEEFNYTNGMGMCYEAKHVRECLKKGLKESPMITLAESELLADILEEVRKAIGVTFPQDKC,seq_f0944df0e31d9d99,nad+ +fold1_MD_idx000343,test,COc1cc(C)ccc1O,MSKTQEFRPLTLPPKLSLSDFNEFIQDIIRIVGSENVEVISSKDQIVDGSYMKPTHTHDPHHVMDQDYFLASAIVAPRNVADVQSIVGLANKFSFPLWPISIGRNSGYGGAAPRVSGSVVLDMGKNMNRVLEVNVEGAYCVVEPGVTYHDLHNYLEANNLRDKLWLDVPDLGGGSVLGNAVERGVGYTPYGDHWMMHSGMEVVLANGELLRTGMGALPDPKRPETMGLKPEDQPWSKIAHLFPYGFGPYIDGLFSQSNMGIVTKIGIWLMPNPRGYQSYLITLPKDGDLKQAVDIIRPLRLGMALQNVPTIRHILLDAAVLGDKRSYSSRTEPLSDEELDKIAKQLNLGRWNFYGALYGPEPIRRVLWETIKDAFSAIPGVKFYFPEDTPENSVLRVRDKTMQGIPTYDELKWIDWLPNGAHLFFSPIAKVSGEDAMMQYAVTKKRCQEAGLDFIGTFTVGMREMHHIVCIVFNKKDLIQKRKVQWLMRTLIDDCAANGWGGYRTHLAFMDQIMETYNWNNSSFLRFNEVLKNAVDPNGIIAPGKSGVWPSQYSHVTWKL,seq_b0f1fb8792894b03,nad+ +fold1_WT_idx000346,test,OC1OC[C@@H](O)[C@H](O)[C@H]1O,MASGNPYTLKWGIMATGGIAETFCKDLLCNPAIRGADDVRHEIVAVASSSSSKRAEEFLQRIDGAFDAKTYGSYPELVADPNVDIVYVATPHSHHFQNTMLALEAGKNVLCEKAFTVTAAQARKLVETAKAKKLFLMEAVWTRYFPLSIKIRELIAAGEIGTVFRTIADLSINANSEQGQALKFADSHRMVNPDLAGGATLDLGVYPLTWVFQTLYHLQPEEDKEAPTVVASSNKYTTGADENTAIICSFPRHNSIGIASTTMRADTDPEKDTIPAVRIQGSKGEIQVFFPTYRPLKYKVVKTNGEAQTVDCPIPGDPARKGSGHGMFWEADECARCLRDGKLESATLPWKESIVIMETMEEALRQGGVTYPELITTDVYDPKSPLNTGNQ,seq_bcf97a5afbe8176c,nad+ +fold1_MD_idx000354,test,O=O,MSQNLFNVEDYRKLRQKRLPKMVYDYLEGGAEDEYGVKHNRDVFQQWRFKPKRLVDVSRRSLQAEVLGKRQSMPLLIGPTALNGALWPKGDLALARAATKAGIPFVLSTASNMSIEDLARQCDGDLWFQLYVIHREIAQGMVLKALHTGYTTLVLTTDVAVNGYRERDLHNRFKIPMSYSAKVVLDGCLHPRWSLDFVRHGMPQLANFVSSQTSSLEMQAALMSRQMDASFNWEALRWLRDLWPHKLLVKGLLSAEDADRCIAEGADGVILSNHGGRQLDCAISPMEVLAQSVAKTGKPVLIDSGFRRGSDIVKALALGAEAVLLGRATLYGLAARGETGVDEVLTLLKADIDRTLAQIGCPDITSLSPDYLQNEGVTNTAPVDHLIGKGTHA,seq_2f2e29fe057fb1cd,nad+ +fold1_MD_idx000372,test,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDLMRPMDITDPHK,seq_dba0dff6a3548ce6,methanol +fold1_WT_idx000373,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MPSNCRRFEGKVAIVTAATKGIGLAIAERLLDEGASVVIGSRNQKNVDEAIEYLKNKGLTKVAGIAGHIASTDDQKKLVDFTLQKFGKINILVNNHGINPAFGHILEVSDQVWDKLFEVNVKAGFQMTKLVHPHIAKEGGGAIIFNASYSAYKSPPGIAAYGVTKTTLVGLTRALAMGLAKDNIRVNGIAPGVIKTKMSQVLWDGGEDAEKELTDIQEIALGRLGVPDDCAGTVAYLASDDSSYITGEMIIIAGGVQARL,seq_327e2189b817251d,methanol +fold1_MD_idx000375,test,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHALEHEDYDMMRPMDITDPHK,seq_c549cf8fe5d4bbbd,methanol +fold1_WT_idx000384,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MGIMEAERKTTGWAARDPSGILSPYTYTLRETGPEDVNIRIICCGICHTDLHQTKNDLGMSNYPMVPGHEVVGEVVEVGSDVSKFTVGDIVGVGCLVGCCGGCSPCERDLEQYCPKKIWSYNDVYINGQPTQGGFAKATVVHQKFVVKIPEGMAVEQAAPLLCAGVTVYSPLSHFGLKQPGLRGGILGLGGVGHMGVKIAKAMGHHVTVISSSNKKREEALQDLGADDYVIGSDQAKMSELADSLDYVIDTVPVHHALEPYLSLLKLDGKLILMGVINNPLQFLTPLLMLGRKVITGSFIGSMKETEEMLEFCKEKGLSSIIEVVKMDYVNTAFERLEKNDVRYRFVVDVEGSNLDA,seq_dca89c34f335649e,methanol +fold1_MD_idx000385,test,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEESEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGEFIQVGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPEYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTGAPKVGTTEIWSIINPGRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEEGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDRHK,seq_4ab48291910e1be3,glycol +fold1_MD_idx000386,test,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEESEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGEFIQVGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPEYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTGAPKVGTTEIWSIINPGRGIHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEEGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDRHK,seq_0150990be78d7d5c,glycol +fold1_WT_idx000386,test,O=C/C=C/c1ccc(O)cc1,MVDQNKAFGWAANDESGVLSPFHFSRRENGENDVTVKILFCGVCHSDLHTIKNHWGFSRYPIIPGHEIVGIATKVGKNVTKFKEGDRVGVGVIIGSCQSCESCNQDLENYCPKVVFTYNSRSSDGTSRNQGGYSDVIVVDHRFVLSIPDGLPSDSGAPLLCAGITVYSPMKYYGMTKESGKRLGVNGLGGLGHIAVKIGKAFGLRVTVISRSSEKEREAIDRLGADSFLVTTDSQKMKEAVGTMDFIIDTVSAEHALLPLFSLLKVNGKLVALGLPEKPLDLPIFSLVLGRKMVGGSQIGGMKETQEMLEFCAKHKIVSDIELIKMSDINSAMDRLAKSDVRYRFVIDVANSLLPESSAEILTEQVDHGVSITSRF,seq_fef20af929c83d85,glycol +fold1_MD_idx000388,test,COc1ccccc1O,MNTDRRTLLKLTAGLLLSPLARGQASFPEPPVLKSREGLLEVRLKAAPTPVTVAGREARLWTYGGSFPGPTLRVRPGDTVRLELENLLPESTNLHWHGLPISPKVDDPFLEIPPRETWSYVFTVPQDLAGTFWYHPHLHGRVAPQLFAGLAGAIVVESPVDGIPELREAEEHLLVLKDLELASGRPAAHTPMDWINGKEGNLLLVNGASRPTLRASKATLRLRLLNASNARYYRLQLEGHPLYLIASDGGFLEEPYEVPELLLAPGERAEVLVRFQKEGAFRLLALPYDRGVHMMGGMEHMGHGGMAMGTSQRPQTLLTLVAPPRPKPLPLPKALAKLPALSPNQARVTRRITFTEDMMAGRFFINGKTFDHRRVDFRGRVGDLEVWELENQGDMDHPFHLHTHPFQVLSVNGKAFPYRALKDVVNLKAKEVVRLLVPLKDLPGKTVFHCHIVEHDDRGMMGVLEVG,seq_12c04e68f46140dd,glycol +fold1_MD_idx000390,test,COc1ccccc1O,MNTDRRTLLKLTAGLLLSPLARGQASFPEPPVLKSREGLLEVRLKAAPTPVTVAGREARLWTYGGSFPGPTLRVRPGDTVRLELENLLPESTNLHWHGLPISPKVEDPFLEIPPRETWSYVFTVPQDLAGTFWYHPHLHGRVAPQLFAGLAGAIVVESPVDGIPELREAEEHLLVLKDLELASGRPAAHTPMDWINGKEGNLLLVNGASRPTLRASKATLRLRLLNASNARYYRLQLEGHPLYLIASDGGFLEEPYEVPELLLAPGERAEVLVRFQKEGAFRLLALPYDRGVHMMGGMEHMGHGGMAMGTSQRPQTLLTLVAPPRPKPLPLPKALAKLPALSPNQARVTRRITFTEDMMAGRFFINGKTFDHRRVDFRGRVGDLEVWELENQGDMDHPFHLHTHPFQVLSVNGKAFPYRALKDVVNLKAKEVVRLLVPLKDLPGKTVFHCHIVEHEDRGMMGVLEVG,seq_c60f5e9cb5a33dca,glycol +fold1_WT_idx000393,test,COc1cc(/C=C/C=O)ccc1O,MGKVLEKEAFGLAAKDESGILSPFSFSRRATGEKDVRFKVLFCGICHTDLSMAKNEWGLTTYPLVPGHEIVGVVTEVGAKVKKFNAGDKVGVGYMAGSCRSCDSCNDGDENYCPKMILTSGAKNFDDTMTHGGYSDHMVCAEDFIIRIPDNLPLDGAAPLLCAGVTVYSPMKYHGLDKPGMHIGVVGLGGLGHVAVKFAKAMGTKVTVISTSERKRDEAVTRLGADAFLVSRDPKQMKDAMGTMDGIIDTVSATHPLLPLLGLLKNKGKLVMVGAPAEPLELPVFPLIFGRKMVVGSMVGGIKETQEMVDLAGKHNITADIELISADYVNTAMERLAKADVKYRFVIDVANTMKPTP,seq_94dce09538162c14,glycol +fold1_MD_idx000400,test,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MNLEKFVDELPIPEVAEPVKKNPRQTYYEIAMEEVFLKVHSDLPPTKLWTYNGGLPGPTIKANRNEKVKVKWMNKLPLKHFLPVDHTIHAGHHDEPEVKTVVHLHGGVTPASSDGYPEAWFSRDFEATGPFFEREVYEYPNHQQACTLWYHDHAMALTRLNVYAGLAGFYLISDAFEKSLELPKDEYDIPLMIMDRTFQEDGALFYPSRPNNTPEDSDLPDPSIVPFFCGETILVNGKVWPYLEVEPRKYRFRILNASNTRTYELHLDNDATILQIGSDGGFLPRPVHHQSFSIAPAERFDVIIDFSAYENQTIVLKNKAGCGQEVNPETDANIMQFKVTRPLKGRAAKTLRPIFKPLPPLRPSRADNERTLTLTGTQDKYGRPIWLLDNQFWNDPVTENPRLGSVEVWNIVNPTRLTHPIHLHLVQFRVIDRRPFDTDIYQSTGEIVYTGPNEAPPLHEQGYKDTIQAHAGEVIRIIARFVPYSGRYVWHCHILEHEDYDMMRPMDIIQ,seq_e95fa2e2ce9d47b6,glycol +fold1_MD_idx000407,test,COc1ccccc1O,MNTDRRTLLKLTAGLLLSPLARGQASFPEPPVLKSREGLLEVRLKAAPTPVTVAGREARLWTYGGSFPGPTLRVRPGDTVRLELENLLPESTNLHWHGLPISPKVDDPFLEIPPRETWSYVFTVPQDLAGTFWYHPHLHGRVAPQLFAGLAGAIVVESPVDGIPELREAEEHLLVLKDLELASGRPAAHTPMDWINGKEGNLLLVNGASRPTLRASKATLRLRLLNASNARYYRLQLEGHPLYLIASDGGFLEEPYEVPELLLAPGERAEVLVRFQKEGAFRLLALPYDRGVHMMGGMEHMGHGGMAMGTSQRPQTLLTLVAPPRPKPLPLPKALAKLPALSPNQARVTRRITFTEDMMAGRFFINGKTFDHRRVDFRGRVGDLEVWELENQGDMDHPFHLHTHPFQVLSVNGKAFPYRALKDVVNLKAKEVVRLLVPLKDLPGKTVFHCHIVEHEDRGAMGVLEVG,seq_610f923ebe4de2e3,16-hydroxyhexadecanoic acid +fold1_WT_idx000415,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MNNFNLHTPTRILFGKGAIAGLREQIPHDARVLITYGGGSVKKTGVLDQVLDALKGMDVLEFGGIEPNPAYETLMNAVKLVREQKVTFLLAVGGGSVLDGTKFIAAAANYPENIDPWHILQTGGKEIKSAIPMGCVLTLPATGSESNAGAVISRKTTGDKQAFHSAHVQPVFAVLDPVYTYTLPPRQVANGVVDAFVHTVEQYVTKPVDAKIQDRFAEGILLTLIEDGPKALKEPENYDVRANVMWAATQALNGLIGAGVPQDWATHMLGHELTAMHGLDHAQTLAIVLPALWNEKRDTKRAKLLQYAERVWNITEGSDDERIDAAIAATRNFFEQLGVPTHLSDYGLDGSSIPALLKKLEEHGMTQLGENHDITLDVSRRIYEAAR,seq_f0f77afcd3d33e97,16-hydroxyhexadecanoic acid +fold1_WT_idx000421,test,O=Cc1ccc([N+](=O)[O-])cc1,MAASCVLLHTGQKMPLIGLGTWKSEPGQVKAAIKYALTVGYRHIDCAAIYGNELEIGEALQETVGPGKAVPREELFVTSKLWNTKHHPEDVEPALRKTLADLQLEYLDLYLMHWPYAFERGDNPFPKNADGTIRYDATHYKDTWKALEALVAKGLVRALGLSNFSSRQIDDVLSVASVRPAVLQVECHPYLAQNELIAHCQARGLEVTAYSPLGSSDRAWRDPNEPVLLEEPVVQALAEKYNRSPAQILLRWQVQRKVICIPKSVTPSRILQNIQVFDFTFSPEEMKQLDALNKNLRFIVPMLTVDGKRVPRDAGHPLYPFNDPY,seq_af581415c55a97e7,16-hydroxyhexadecanoic acid +fold1_WT_idx000430,test,OC/C=C/c1ccccc1,MSTVSAYAATSATEPLTKTTITRRAVGPHDVAFDIHFAGICHSDIHTVKAEWGVPNYPVVPGHEIAGVVTEVGSEVTKYKVGDRVGVGCFVDSCRECDNCKAGLEQYCTGTGMVGTYNAIDRDGTPTHGGYSGAIVVDENYVLRIPDSLPLDAAAPLLCAGITTYSPLRHWNAGPGKKVAVIGLGGLGHVAVKLAKAMGADVTVLSQSLKKMEDGLRLGASAYYATSDPETFDKLAGSFDLILNTVSANLDLGAYLGLLKLDGALVELGLPEHPMEVPAFPLLAQRRNLTGSMIGGIPETQEMLDFCAEHDVRPEIEIITPDYINEAYERVLASDVRYRFVIDTASLRS,seq_14c3c9172485d025,16-hydroxyhexadecanoic acid +fold1_WT_idx000431,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MADYLISGGTSYVPDDGLTAQQLFNCGDGLTYNDFLILPGYIDFTADQVDLTSALTKKITLKTPLVSSPMDTVTEAGMAIAMALTGGIGFIHHNCTPEFQANEVRKVKKYEQGFITDPVVLSPKDRVRDVFEAKARHGFCGIPITDTGRMGSRLVGIISSRDIDFLKEEEHDCFLEEIMTKREDLVVAPAGITLKEANEILQRSKKGKLPIVNEDDELVAIIARTDLKKNRDYPLASKDAKKQLLCGAAIGTHEDDKYRLDLLAQAGVDVVVLDSSQGNSIFQINMIKYIKDKYPNLQVIGGNVVTAAQAKNLIDAGVDALRVGMGSGSICITQEVLACGRPQATAVYKVSEYARRFGVPVIADGGIQNVGHIAKALALGASTVMMGSLLAATTEAPGEYFFSDGIRLKKYRGMGSLDAMDKHLSSQNRYFSEADKIKVAQGVSGAVQDKGSIHKFVPYLIAGIQHSCQDIGAKSLTQVRAMMYSGELKFEKRTSSAQVEGGVHSLHSYEKRLF,seq_a863f007184482d6,16-hydroxyhexadecanoic acid +fold1_MD_idx000431,test,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MGALDRRGFNRRVLLGGAAVATSLSLAPEARSDAGPAQAAPGGEVRRIKLYAERLADGQMGYGLEKGRATIPGPLIELNEGDTLHIEFENTMDVRASLHVHGLDYEVSSDGTTLNKSDVEPGGTRTYTWRTHAPGRRSDGTWRAGSAGYWHYHDHVVGTEHGTGGIRKGLYGPVIVRRKGDVLPDATHTIVFNDMLINNRPAHSGPNFEATVGDRVEFVMITHGEYYHTFHMHGHRWADNRTGMLTGPDDPSQVVDNKIVGPADSFGFQVIAGEGVGAGAWMYHCHVQSHSDMGAVGLFLVKKTDGTIPGYEPHEHSGQRAEHHH,seq_af87ae9a3880035a,16-hydroxyhexadecanoic acid +fold1_WT_idx000434,test,O,MAAVRDYKTALEFAKSLPRLDGLSVQELMDSKTRGGLTYNDFLVLPGLVDFPSSEVSLQTKLTRNITLNTPFVSSPMDTVTESEMAIFMALLGGIGFIHHNCTPEDQADMVRRVKNYENGFINNPIVISPTTTVGEAKSMKERFGFSGFPVTEDGKRNGKLMGIVTSRDIQFVEDNSLLVQDVMTKNPVTGAQGITLSEGNEILKKIKKGKLLIVDDNGNLVSMLSRTDLMKNQNYPLASKSATTKQLLCGAAIGTIDADKERLRLLVEAGLDVVILDSSQGNSIFQLNMIKWIKETFPDLEIIAGNVATREQAANLIAAGADGLRIGMGSGSICITQEVMACGRPQGTAVYNVCEFANQFGIPCMADGGVQNIGHITKALALGSSTVMMGGMLAGTTESPGEYFYQDGKRLKAYRGMGSIDAMQKTGTKGNASTSRYFSESDSVLVAQGVSGAVVDKGSIKKFIPYLYNGLQHSCQDIGYKSLTLLKENVQSGKVRFEFRTASAQLEGGVHNLHSYEKRLHN,seq_5141329fece12fc6,benzyl alcohol +fold1_MD_idx000434,test,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MGALDRRGFNRRVLLGGAAVATSLSLAPEARSDAGPAQAAPGGEVRRIKLYAERLADGQMGYGLEKGRATIPGPLIELNEGDTLHIEFENTMDVRASLHVHGLDYEVSSDGTTLNKSDVEPGGTRTYTWRTHAPGRRSDGTWRAGSAGYWHYHDHVVGTEHGTGGIRKGLYGPVIVRRKGDVLPDATHTIVFNDMLINNRPAHSGPNFEATVGDRVEFVMITHGEYYHTFHMHGHRWADNRTGMLTGPDDPSQVVDNKIVGPADSFGFQVIAGEGVGAGAWMYHCHVQSHSDGGLVGLFLVKKTDGTIPGYEPHEHSGQRAEHHH,seq_5e0a42cfbae8132b,benzyl alcohol +fold1_WT_idx000438,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MADGWDAEKIFNTTVFGFTYDDLILMPGHIDFGVNDVDLSTRITRNLHVRTPIVSSPMDTVTEHRMAIGCALMGGMGVIHNNMETARQVAEVQKVKRYENGFILDPFVLRPSDSVADVYRIKEKYGYSSVPITDTGMLGGKLLGIVTSRDIDFLTDVHTPLSEVMTSDLVVGHEPVQLAEANELLRESKKGKLPIVNDNFELVALISRNDLKKNREFPLASKDSNKQLLVGAAVSTKPHDIERAKALQEAGADVLVVDSSQGDSIYQVDLVKRLKAAFPELQIIGGNVVTARQAKSLIDAGVDGLRIGMGSGSICTTQVVCAVGRAQATAVYHVCKYAREHGDVPCIADGGIQNSGHVMKALALGANAVMMGSMLAGTEEAPGEYYFHNGVRVKTYRGMGSLDAMRAGTRRTASPPARGLRSPEASPSTAASSGGASRASALSEASPSAKSEASRTSTSTGSAARYFAENQTIRVAQGVSGCVVDKGTVMQLIPYVIQGVKHGMQDIGARTLRDLHAQLVGGELRFDVRSGAAQREGDVHDLHSFERKLYA,seq_154c0db32e24035e,benzyl alcohol +fold1_WT_idx000441,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MGTKNIGKGLTFEDILLVPNYSEVLPREVSLETKLTKNVSLKIPLISSAMDTVTEHLMAVGMARLGGIGIIHKNMDMESQVNEVLKVKNWISNLEKNESTPDQNLDKESTDGKDTKSNNNIDAYSNENLDNKGRLRVGAAIGVNEIERAKLLVEAGVDVIVLDSAHGHSLNIIRTLKEIKSKMNIDVIVGNVVTEEATKELIENGADGIKVGIGPGSICTTRIVAGVGVPQITAIEKCSSVASKFGIPIIADGGIRYSGDIGKALAVGASSVMIGSILAGTEESPGEKELIGDTVYKYYRGMGSVGAMKSGSGDRYFQEKRPENKMVPEGIEGRVKYKGEMEGVVYQLVGGLRSCMGYLGSASIEELWKKSSYVEITTSGLRESHVHDVEIVKEVMNYSK,seq_c26bb005b85cb7d1,benzyl alcohol +fold1_WT_idx000443,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MLRIAKEALTFDDVLLVPAHSTVLPNTADLSTQLTKTIRLNIPMLSAAMDTVTEARLAIALAQEGGIGFIHKNMSIERQAEEVRRVKKHESGVVTDPQTVLPTTTLREVKELTERNGFAGYPVVTEENELVGIITGRDVRFVTDLNQPVSVYMTPKERLVTVREGEAREVVLAKMHEKRVEKALVVDDEFHLIGMITVKDFQKAERKPNACKDEQGRLRVGAAVGAGAGNEERVDALVAAGVDVLLIDSSHGHSEGVLQRIRETRAKYPDLQIIGGNVATAAGARALAEAGCSAVKVGIGPGSICTTRIVTGVGVPQITAVADAVEALEGTGIPVIADGGIRFSGDIAKAIAAGASAVMVGSMLAGTEESPGEIELYQGRSYKSYRGMGSLGAMSKGSSDRYFQSDNAADKLVPEGIEGRVAYKGRLKEIIHQQMGGLRSCMGLTGCGTIDELRTKAEFVRISGAGIQESHVHDVTITKESPNYRLGS,seq_d984398802744365,benzyl alcohol +fold1_WT_idx000458,test,C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY,seq_59b0effc886193ca,methanol +fold1_MD_idx000460,test,[Cu+2],MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGLTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVFHYPNQQRGAILWYHDHAHALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTTNEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDPHK,seq_a8ceb49f1eff687c,ethanol +fold1_MD_idx000463,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MKVIVLGSSHGGYEAVEELLNLHPDAEIQWYEKGDFISFLSCGMQLYLEGKVKDVNSVRYMTGEKMESRGVNVFSNTEITAIQPKEHQVTVKDLVSGEERVENYDKLIISPGAVPFELDIPGKDLDNIYLMRGRQWAIKLKQKTVDPEVNNVVVIGSGYIGIEAAEAFAKAGKKVTVIDILDRPLGVYLDKEFTDVLTEEMEANNITIATGETVERYEGDGRVQKIVTDKNAYDADLVVVAVGVRPNTAWLKGTLELHPNGLIKTDEYMRTSEPDVFAVGDATLIKYNPADTEVNIALATNAMKQGRFAVKNLEEPVKPFPGVQGSSGLAVFDYKFASTGINEVMAQKLGKETKAVTVVEDYLMDFNPDKQKAWFKLVYDPETTQILGAQLMSKADLTANINAISLAIQAKMTIEDLAYADFFFQPAFDKPWNIINTAALEAVKQER,seq_539bb995be8bf4fc,ethanol +fold1_WT_idx000464,test,C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY,seq_59b0effc886193ca,ethanol +fold1_WT_idx000467,test,CC1(C)[C@H]2CC[C@]1(C)C(=O)C2=O,MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY,seq_59b0effc886193ca,ethanol +fold1_WT_idx000473,test,O=CC(O)CO,MASHLELNNGTKMPTLGLGTWKSPPGQVTEAVKVAIDMGYRHIDCAQVYQNEKEVGVALQEKLKEQVVKRQDLFIVSKLWCTFHDQSMVKGACQKTLSDLQLDYLDLYLIHWPTGFKPGPDYFPLDASGNVIPSDTDFVDTWTAMEQLVDEGLVKAIGVSNFNPLQIERILNKPGLKYKPAVNQIECHPYLTQEKLIEYCHCKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKEIAAKYNKTTAQVLIRFPIQRNLVVIPKSVTPARIAENFKVFDFELSNEDMATLLSYNRNWRVCALMSCAKHKDYPFHAEV,seq_9ebb190fc8ca57a6,ethanol +fold1_WT_idx000475,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF,seq_e2e2d86ad934a8ff,ethanol +fold1_MD_idx000475,test,OO,MGFSPLISCSAMGALILSCLLLQASNSNAQLRPDFYFLTCPSVFNIIGDIIVDELRTDPRIAASLLRLHFHDCFVRGCDASILLDNSTSFRTEKDAAPNANSARGFGVIDRMKTSLERACPRTVSCADVLTIASQISVLLSGGPWWPVPLGRRDSVEAFFDLANTALPSPFFTLAQLKKAFADVGLNRPSDLVALSGGHTFGRAQCQFVTPRLYNFNGTNRPDPTLDPTYLVQLRALCPQNGNGTVLVNFDVVTPNTFDRQYYTNLRNGKGLIQSDQELFSTPGADTIPLVNLYSSNTFAFFGAFVDAMIRMGNLRPLTGTQGEIRQNCRVVNSRIRGMENDDGVVSSI,seq_d0058682ca43f634,ethanol +fold1_MD_idx000476,test,N[C@@H](Cc1c[nH]c2ccc(F)cc12)C(=O)O,MPVDKNLRDLEPGIHTDLEGRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQAQTSELWLKLLAHELRAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVLETLTPSEYMGFRDVLGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAGQARLREVLEAPSLYEEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPVFERIYENTDRYWREYSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTGGSSGVGFLQQALALTFFPELFDVRTSVGVDNRPPQGSADAGKR,seq_a23dee1a3c4d0ae9,ethanol +fold1_MD_idx000479,test,NC(Cc1c[nH]c2cc(F)ccc12)C(=O)O,MPVDKNLRDLEPGIHTDLEGRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQSQTSELWLKLLAHELRAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVLETLTPSEYMGFRDVLGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAGQARLREVLEAPSLYEEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPVFERIYENTDRYWREYSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTGGSSGVGFLQQALALTFFPELFDVRTSVGVDNRPPQGSADAGKR,seq_319cb8dfe459d798,ethanol +fold1_MD_idx000480,test,N[C@@H](Cc1c[nH]c2ccc(F)cc12)C(=O)O,MPVDKNLRDLEPGIHTDLEGRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQSQTSELWLKLLAHELRAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVLETLTPSEYMGFRDVLGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAGQARLREVLEAPSLYEEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPVFERIYENTDRYWREYSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTGGSSGVGFLQQALALTFFPELFDVRTSVGVDNRPPQGSADAGKR,seq_319cb8dfe459d798,ethanol +fold1_WT_idx000483,test,O=C[C@H](O)CO,MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF,seq_e2e2d86ad934a8ff,ethanol +fold1_MD_idx000491,test,Oc1ccccc1O,MKKGVLRPGHIQLRVLNLESALAHYRDLLGLIEVDRDDFGRVYLKAWTEVDKFSLVLREADEPGMDFMGFKVVDEDALRQLERDLMAYGCAVEQLPAGELNSCGRRVRFQAPSGHHFELYADKEYTGKWGVNEVNPEAWPRDLKGMAAVRFDHALMYGDELPATYDLFTKVLGFYLAEQVLDENGTRVAQFLSLSTKAHDVAFIHHPEKGRLHHVSFHLETWEDVLRAADLISMTDTSIDIGPTRHGLTHGKTIFFFDPSGNRNEVFCGGDYNYPDHKPVTWTTDQLGKAIFYHDRILNERFMTVLT,seq_dae59c05d13113d8,1-octanol +fold1_WT_idx000498,test,O=CC=O,MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF,seq_e2e2d86ad934a8ff,12-hydroxydodecanoic acid +fold1_WT_idx000502,test,O=CC(=O)c1ccc(Cl)cc1,MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF,seq_e2e2d86ad934a8ff,nadh +fold1_MD_idx000511,test,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MYDHFNSPSIDILYDYGPFLKKCEMTGGIGSYSAGTPTPRVAIVGAGISGLVAATELLRAGVKDVVLYESRDRIGGRVWSQVFDQTRPRYIAEMGAMAFPPSATGLFHYLKKFGISTSTTFPDPGVVDTELHYRGKRYHWPAGKKPPELFRRVYEGWQSLLSEGYLLEGGSLVAPLDITAMLKSGRLEEAAIAWQGWLNVFRDCSFYNAIVCIFTGRHPPGGDRWARPEDFELFGSLGIGSGGFLPVFQAGFTEILRMVINGYQSDQRLIPDGISSLAARLADQSFDGKALRDRVCFSRVGRISREAEKIIIQTEAGEQRVFDRVIVTSSNRAMQMIHCLTDSESFLSRDVARAVRETHLTGSSKLFILTRTKFWIKNKLPTTIQSDGLVRGVYCLDYQPDEPEGHGVVLLSYTWEDDAQKMLAMPDKKTRCQVLVDDLAAIHPTFASYLLPVDGDYERYVLHHDWLTDPHSAGAFKLNYPGEDVYSQRLFFQPMTANSPNKDTGLYLAGCSCSFAGGWIEGAVQTALNSACAVLRSTGGQLSKGNPLDCINASYRY,seq_a84c14fdc7ce9eee,trans-4-methylcyclohexanol +fold1_MD_idx000515,test,NCCS(=O)(=O)O,MSERLSITPLGPYIGAQISGADLTRPLSDNQFEQLYHAVLRHQVVFLRDQAITPQQQRALAQRFGELHIHPVYPHAEGVDEIIVLDTHNDNPPDNDNWHTDVTFIETPPAGAILAAKELPSTGGDTLWTSGIAAYEALSVPFRQLLSGLRAEHDFRKSFPEYKYRKTEEEHQRWREAVAKNPPLLHPVVRTHPVSGKQALFVNEGFTTRIVDVSEKESEALLSFLFAHITKPEFQVRWRWQPNDIAIFDNRVTQHYANADYLPQRRIMHRATILGDKPFYRAG,seq_4a6f9342e6b1b7b1,2-butanol +fold1_MD_idx000516,test,CCCCCS(=O)(=O)[O-],MSERLSITPLGPYIGAQISGADLTRPLSDNQFEQLYHAVLRHQVVFLRDQAITPQQQRALAQRFGELHIHPVYPHAEGVDEIIVLDTHNDNPPDNDNWHTDVTFIETPPAGAILAAKELPSTGGDTLWTSGIAAYEALSVPFRQLLSGLRAEHDFRKAFPEYKYRKTEEEHQRWREAVAKNPPLLHPVVRTHPVSGKQALFVNEGFTTRIVDVSEKESEALLSFLFAHITKPEFQVRWRWQPNDIAIWDNRVTQHYANADYLPQRRIMHRATILGDKPFYRAG,seq_ebb9d44427204c28,2-pentanol +fold1_WT_idx000519,test,CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C=O)C(C)(C)CCC1,MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF,seq_e2e2d86ad934a8ff,heptan-2-ol +fold1_MD_idx000524,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MGKKVAIIGAGVSGLASIRSCLEEGLEPTCFEKSNDIGGLWKFSDHAEEGRASIYKSVFSNSSKEMMCFPDFPFPDDFPNFMHNSKIQEYIIAFAKEKNLLKYIQFKTFVSSVNKHPDFATTGQWDVTTERDGKKESAVFDAVMVCSGHHVYLNLPKESFPGLNHFKGKCFHSRDYKEPGVFNGKRVLVVGLGNSGCDIATELSRTAEQVMISSRSGSWVMSRVWDNGYPWDMLLVTRFGTFLKNNLPTAISDWLYVKQMNARFKHENYGLMPLNGVLRKEPVFNDELPASILCGIVSVKPNVKEFTETSAIFEDGTIFEGIDCVIFATGYSFAYPFLDESIIKSRNNEIILFKGVFPPLLEKSTIAVIGFVQSLGAAIPTVDLQSRWAAQVIKGTCTLPSMEDMMNDINEKMEKKRKWFGKSETIQTDYIVYMDELSSFIGAKPNIPWLFLTDPKLAMEVYFGPCSPYQFRLVGPGQWPGARNAILTQWDRSLKPMQTRVVGRLQKPCFFFHWLKLFAIPILLIAVFLVLT,seq_c35a1f3125ae80dc,amp +fold1_MD_idx000529,test,CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1,MGKKVAIIGAGVSGLASIRSCLEEGLEPTCFEKSNDIGGLWKFSDHAEEGRASIYKSVFSNSSKEMMCFPDFPFPDDFPNFMHNSKIQEYIIAFAKEKNLLKYIQFKTFVSSVNKHPDFATTGQWDVTTERDGKKESAVFDAVMVCSGHHVYPNLPKESFPGLNHFKGKCFHSRDYKEPGVFNGKRVLVVGLGNSGCDIATELSRTAEQVMISSRSGSWVMSRVWDNGYPWDMLLVTRFGTFLKNNLPTAISDWLYVKQMNARFKHENYGLMPLNGVLRKEPVFNDELPASILCGIVSVKPNVKEFTETSAIFEDGTIFEGIDCVIFATGYSFAYPFLDESIIKSRNNEIILFKGVFPPLLEKSTIAVIGFVQSLGAAIPTVDLQSRWAAQVIKGTCTLPSMEDMMNDINEKMEKNRKWFGKSETIQTDYIVYMDELSSFIGAKPNIPWLFLTDPKLAMEVYFGPCSPYQFRLVGPGQWPGARNAILTQWDRSLKPMQTRVVGRLQKPCFFFHWLKLFAIPILLIAVFLVLT,seq_b2c23525ddf525f8,nad+ +fold1_WT_idx000546,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MDSKHQCVKLNDGHFMPVLGFGTYAPPEVPRSKALEVTKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSTFHRPELVRPALENSLKKAQLDYVDLYLIHSPMSLKPGEELSPTDENGKVIFDIVDLCTTWEAMEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNRSKLLDFCKSKDIVLVAYSALGSQRDKRWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTAEDMKAIDGLDRNLHYFNSDSFASHPNYPYSDEY,seq_b2bd51a004a23e53,1-pentanol +fold1_MD_idx000554,test,Clc1cccc2[nH]ccc12,MLASGMLLVALLVCLTVMVLMSVWQQRKSKGKLPPGPTPLPFIGNYLQLNTEQMYNSLMKISERYGPVFTIHLGPRRVVVLCGHDAVREALVDQAEEFSGRGEQATFDWVFKGYGVVFSNGERAKQLRRFSIATLRDFGVGKRGIEERIQEEAGFLIDALRGTGGANIDPTFFLSRTVSNVISSIVFGDRFDYKDKEFLSLLRMMLGIFQFTSTSTGQLYEMFSSVMKHLPGPQQQAFQCLQGLEDFIAKKVEHNQRTLDPNSPRDFIDSFLIRMQEEEKNPNTEFYLKNLVMTTLQLFIGGTETVSTTLRYGFLLLMKHPEVEAKVHEEIDRVIGKNRQPKFEDRAKMPYMEAVIHEIQRFGDVVPMSLARRVKKDTKFRDFFLPKGTEVYPMLGSVLRDPSFFSNPQDFNPQHFLNEKGQFKKSDAFVPFSIGKRNCFGEGLARMELFLFFTTVMQNFRLKSSQSPKDIDVSPKHVGFATIPRNYTMSFLPR,seq_48f7bf681f3d8c4d,"1,6-hexanediol" +fold1_WT_idx000565,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,METYAVFGNPIAHSKSPFIHQQFAQQLNIEHPYGRVLAPINDFINTLNAFFSAGGKGANVTVPFKEEAFARADELTERAALAGAVNTLMRLEDGRLLGDNTDGVGLLSDLERLSFIRPGLRILLIGAGGASRGVLLPLLSLDCAVTITNRTVSRAEELAKLFAHTGSIQALSMDELEGHEFDLIINATSSGISGDIPAIPSSLIHPGIYCYDMFYQKGKTPFLAWCEQRGSKRNADGLGMLVAQAAHAFLLWHGVLPDVEPVIKQLQEELSA,seq_ee87ce10dfde5b3b,nadh +fold1_MD_idx000578,test,C=C(C)[C@@H]1CC=C2CCC[C@@H](C)[C@@]2(C)C1,MQFFSLVSIFLFLSFLFLLRKWKNSNSQSKKLPPGPWKIPILGSMLHMIGGEPHHVLRDLAKKYGPLMHLQLGEISAVVVTSRDMAKEVLKTHDVVFASRPKIVAMDIICYNQSDIAFSPYGDHWRQMRKICVMELLNAKNVRSFSSIRRDEVVRLIDSIRSDSSSGELVNFTQRIIWFASSMTCRSAFGQVLKGQDIFAKKIREVIGLAEGFDVVDIFPTYKFLHVLSGMKRKLLNAHLKVDAIVEDVINEHKKNLAAGKSNGALGGEDLIDVLLRLMNDTSLQFPITNDNIKAVIVDMFAAGTETSSTTTVWAMAEMMKNPSVFTKAQAEVREAFRDKVSFDENDVEELKYLKLVIKETLRLHPPCPLLVPRECREDTDINGYTIPAKTKVMVNVWALGRDPKYWDDAESFKPERFEQCSVDFFGNNFEFLPFGGGRRICPGMSFGLANLYLPLAQLLYHFDWKLPTGIMPRDLDLTELSGITIARKGGLYLNATPYQPSRE,seq_f8a27c625c9d7c19,nadp+ +fold1_WT_idx000579,test,CC(=O)C(=O)[O-],VLVGSGMIGGVMATLIVQKNLGDVVMFDIVKNMPYGKALDTSHMNVMAYSNCKVTGSNSYEDLKGADVVIVTAGFTKVPGKSDKEWNRDDLLPLNNKIMIEIGGHVKNYCPNAFIIVVTNPVDVMVQLLHKHSGVPKNKIVGLGGVLDTSRLKYYISQKLNVCPRDVNALIVAAHGNKMVPLKRYITVGGIPLQEFINNKKITDAELDAIFDRTVNTALEIVNLHASPYVAPAAAIIEMAESYIKDLKKVLICSTLLEGQYGHSDIFGGTPLVLGANGVEQVIELQLNSEEKKKFDEAI,seq_bc2aad92fa799b4e,nadp+ +fold1_WT_idx000580,test,CC(=O)Oc1c(-c2c(C)cc3c(C(C)C)c(O)c(O)c(C#N)c3c2OC(C)=O)c(C)cc2c(C(C)C)c(O)c(O)c(C#N)c12,VLVGSGMIGGVMATLIVQKNLGDVVMFDVVKNMPQGKALDTSHSNVMAYSNCKVTGSNSYDDLKGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNLCPNAFIIVVTNPVDVMVQLLFEHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNALIVGAHGNKMVLLKRYITVGGIPLQEFINNKKITDEEVEGIFDRTVNTALEIVNLLASPYVAPAAAIIEMAESYLKDIKKVLVCSTLLEGQYGHSNIFGGTPLVIGGTGVEQVIELQLNAEEKTKFDEAV,seq_2a8cf2231821c4a6,dimethylglyoxal +fold1_MD_idx000584,test,C=C(C)[C@@H]1CC=C2CCC[C@@H](C)[C@@]2(C)C1,MQFFSLVSIFLFLSFLFLLRKWKNSNSQSKKLPPGPWKLPLLGSMLHMVGGLPHHVLRDLAKKYGPLMHLQLGEVSAVVVTSPDMAKEVLKTHDIAFASRPKLLAPEIVCYNRSDIAFCPYGDYWRQMRKICVLEVLSAKNVRSFSSIRRDEVLRLVNFVRSSTSEPVNFTERLFLFTSSMTCRSAFGKVFKEQETFIQLIKEVIGLAGGFDVADIFPSLKFLHVLTGMEGKIMKAHHKVDAIVEDVINEHKKNLAMGKTNGALGGEDLIDVLLRLMNDGGLQFPITNDNIKAIIFDMFAAGTETSSSTLVWAMVQMMRNPTILAKAQAEVREAFKGKETFDENDVEELKYLKLVIKETLRLHPPVPLLVPRECREETEINGYTIPVKTKVMVNVWALGRDPKYWDDADNFKPERFEQCSVDFIGNNFEYLPFGGGRRICPGISFGLANVYLPLAQLLYHFDWKLPTGMEPKDLDLTELIGVTIARKSDLMLVATPYQPSRE,seq_c17762e8b7ef103b,"2,3-pentanedione" +fold1_WT_idx000587,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MAPKAKIVLVGSGMIGGVMATLIVQKNLGDVVLFDIVKNMPHGKALDTSHTNVMAYSNCKVSGSNTYDDLAGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKKNCPNAFIIVVTNPVDVMVQLLHQHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNAHIVGAHGNKMVLLKRYITVGGIPLQEFINNKLISDAELEAIFDRTVNTALEIVNLHASPYVAPAAAIIEMAESYLKDLKKVLICSTLLEGQYGHSDIFGGTPVVLGANGVEQVIELQLNSEEKAKFDEAIAETKRMKALA,seq_dee04a943621a3e6,"2,3-hexanedione" +fold1_MD_idx000591,test,N[C@@H](Cc1ccccc1)C(=O)O,MAAVVLENGVLSRKLSDFGQETSYIEDNSNQNGAISLIFSLKEEVGALAKVLRLFEENDINLTHIESRPSRLNKDEYEFFTYLDKRTKPVLGSIIKSLRNDIGATVHELSRDKEKNTVPWFPRTIQELDRFANQILSYGAELDADHPGFKDPVYRARRKQFADIAYNYRHGQPIPRVEYTEEEKQTWGTVFRTLKALYKTHACYEHNHIFPLLEKYCGFREDNIPQLEDVSQFLQTCTGFRLRPVAGLLSSRDFLGGLAFRVFHCTQYIRHGSKPMYTPEPDICHELLGHVPLFSDRSFAQFSQEIGLASLGAPDEYIEKLATIYWFTVEFGLCKEGDSIKAYGAGLLSSFGELQYCLSDKPKLLPLELEKTACQEYSDTEFQPLYYVAESFSDAKEKVRTFAATIPRPFSVRYDPYTQRVEVLDNTQQLKILADSINSEVGILCNALQKIKS,seq_750fd9d0f970b62e,"3,4-hexanedione" +fold1_MD_idx000596,test,N[C@@H](Cc1ccccc1)C(=O)O,MPTPSAPSPQPKGFRRAVSEQDAKQAEAVTSPRFIGRRQSLIEDARKEREAAAAAAAAAVASSEPGNPLEAVVFEERDGNAVLNLLFSLRGTKPSSLSRAVKVFETFEAKIHHLETRPAQRPLAGSPHLEYFVRFEVPSGDLAALLSSVRRVSDDVRSAREDKVPWFPRKVSELDKCHHLVTKFDPDLDLDHPGFSDQVYRQRRKLIAEIAFQYKHGEPIPHVEYTAEEIATWKEVYVTLKGLYATHACREHLEGFQLLERYCGYREDSIPQLEDVSRFLKERTGFQLRPVAGLLSARDFLASLAFRVFQCTQYIRHASSPMHSPEPDCCHELLGHVPMLADRTFAQFSQDIGLASLGASDEEIEKLSTVFWFTVEFGLCKQNGELKAYGAGLLSSYGELLHSLSEEPEVRAFDPDTAAVQPYQDQTYQPVYFVSESFNDAKDKLRNYASRIQRPFSVKFDPYTLAIDVLDSPHTIQRSLEGVQDELHTLAHALSAIS,seq_ba9dc9851eb0d88a,"1-phenyl-1,2-propanedione" +fold1_MD_idx000597,test,N[C@@H](Cc1ccc(O)cc1)C(=O)O,MPTPSAPSPQPKGFRRAVSEQDAKQAEAVTSPRFIGRRQSLIEDARKEREAAAAAAAAAVASSEPGNPLEAVVFEERDGNAVLNLLFSLRGTKPSSLSRAVKVFETFEAKIHHLETRPAQRPLAGSPHLEYFVRFEVPSGDLAALLSSVRRVSDDVRSAREDKVPWFPRKVSELDKCHHLVTKFDPDLDLDHPGFSDQVYRQRRKLIAEIAFQYKHGEPIPHVEYTAEEIATWKEVYVTLKGLYATHACREHLEGFQLLERYCGYREDSIPQLEDVSRFLKERTGFQLRPVAGLLSARDFLASLAFRVFHCTQYIRHASSPMHSPEPDCCHELLGHVPMLADRTFAQFSQDIGLASLGASDEEIEKLSTVYWFTVEFGLCKQNGELKAYGAGLLSSYGELLHSLSEEPEVRAFDPDTAAVQPYQDQTYQPVYFVSESFNDAKDKLRNYASRIQRPFSVKFDPYTLAIDVLDSPHTIQRSLEGVQDELHTLAHALSAIS,seq_686a42d7076aaecb,propioin +fold1_MD_idx000599,test,N[C@@H](Cc1ccc(O)cc1)C(=O)O,MAAVVLENGVLSRKLSDFGQETSYIEDNSNQNGAISLIFSLKEEVGALAKVLRLFEENDINLTHIESRPSRLNKDEYEFFTYLDKRTKPVLGSIIKSLRNDIGATVHELSRDKEKNTVPWFPRTIQELDRFANQILSYGAELDADHPGFKDPVYRARRKQFADIAYNYRHGQPIPRVEYTEEEKQTWGTVFRTLKALYKTHACYEHNHIFPLLEKYCGFREDNIPQLEDVSQFLQTCTGFRLRPVAGLLSSRDFLGGLAFRVFQCTQYIRHGSKPMHTPEPDICHELLGHVPLFSDRSFAQFSQEIGLASLGAPDEYIEKLATIYWFTVEFGLCKEGDSIKAYGAGLLSSFGELQYCLSDKPKLLPLELEKTACQEYSDTEFQPLYYVAESFSDAKEKVRTFAATIPRPFSVRYDPYTQRVEVLDNTQQLKILADSINSEVGILCNALQKIKS,seq_036201d2018746a0,acetoin +fold1_WT_idx000602,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MKNNGGARVVVIGAGFVGASYVFALMNQGIADEIVLIDANESKAIGDAMDFNHGKVFAPKPVDIWHGDYDDCRDADLVVICAGANQKPGETRLDLVDKNIAIFRSIVESVMASGFQGLFLVATNPVDILTYATWKFSGLPHERVIGSGTILDTARFRFLLGEYFSVAPQNVHAYIIGEHGDTELPVWSQAYIGVMPIRKLVESKGEEAQKDLERIFVNVRDAAYQIIEKKGATYYGIAMGLARVTRAILHNENAILTVSAYLDGLYGERDVYIGVPAVINRNGIREVIEIELNDDEKNRFHHSAATLKSVLARAFTR,seq_887bac72978c3dab,acetoin +fold1_WT_idx000614,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MKVFNKKVAIIGTGFVGTSIAYSMINQGIANELILVDIDKAKSEGEAIDLLDGVSWGQENVNVWAGDYQDCQDADIVVITAGANQKPGQSRLDLVSINAEIMKTIVNNIMKSGFDGILVIASNPVDVLTYVAWQASGLPVSRVIGTGTTLDTTRFRKELSQRLAIDPRNVHGYIIGEHGDSEVAVWSHTMIGTKPILEIVDTTERLTSDDLPIISDKVKNTAYEIIDRKQATYYGIGMSTARIVKAILNNEQAILPVSAYLDGQYGQQDVFTGIPAVVGNQGVTDIIELNLNAAEKELFQKSVTQLKQVMASLQPNA,seq_5e4dc3cd0b8baf57,nadh +fold1_MD_idx000622,test,CCCCCC(/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)OO,MSRQSISLRFPLLLLLLSPSPVFSADPGAPAPVNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPEIWTWLRTTLRPSPSFIHFLLTHGRWLWDFVNATFIRDTLMRLVLTVRSNLIPSPPTYNIAHDYISWESFSNVSYYTRILPSVPRDCPTPMDTKGKKQLPDAEFLSRRFLLRRKFIPDPQSTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDNLERQYQLRLFKDGKLKYQMLNGEVYPPSVEEAPVLMHYPRGIPPQSQMAVGQEVFGALPGLMLYATIWLREHNRVCDLLKAEHPTWGDEQLFQTARLILIGETIKIVIEEYVQQLSGYFLQLKFDPELLFGAQFQYRNRIAMEFNQLYHWHPLMPDSFRVGPQDYSYEQFLANTSMLVDYGVEALVDAFSRQPAGRIGGGRNIDHHILHVAVDVIKESRVLRLQPFNEYRKRFGMKPYTSFQELTGEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEMGAPFSLKGLLGNPICSPEYWKASTFGGEVGFNLVKTATLKKLVCLNTKTCPYVSFHVPDPRQEDRPGVERPPTEL,seq_fda890009aa00dae,dihydroxyacetone +fold1_WT_idx000622,test,CC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MTGTVSRRKKIAMIGSGMIGGTMGYLCVLRELADVVLFDVVTGMPEGKALDDSQATSIADTNVSVTSANQYEKIAGSDVVIITAGLTKVPGKSDKEWSRNDLLPFNAKIIREVAQGVKKYCPLAFVIVVTNPLDCMVKCFHEASGLPKNMVCGMANVLDSARFRRFIADQLEISPRDIQATVIGTHGDHMLPLARYVTVSGFPLREFIKKGKMTEAKLAEIVERTKKAGGEIVRLLGQGSAYYAPALSAITMAQAFLKDEKRVLPCSVYCQGEYGLHDMFIGLPAVIGGGGIEQVIELELTHEEQECFRKSVDDVVELNKSLAALG,seq_d6f7a0b08fc2a3d9,dihydroxyacetone +fold1_WT_idx000624,test,O=C([O-])C(=O)CO,MAPKAKIVLVGSGMIGGVMATLIVQKNLGDVVLFDIVKNMPHGKALDTSHTNVMAYSNCKVSGSNTYDDLAGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKKNCPNAFIIVVTNPVDVMVQLLHQHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNAHIVGAHGNKMVLLKRYITVGGIPLQEFINNKLISDAELEAIFDRTVNTALEIVNLHASPYVAPAAAIIEMAESYLKDLKKVLICSTLLEGQYGHSDIFGGTPVVLGANGVEQVIELQLNSEEKAKFDEAIAETKRMKALA,seq_dee04a943621a3e6,glyceraldehyde +fold1_WT_idx000629,test,C[C@H](O)C(=O)[O-],MATLKEKLIAPVAEEEATVPNNKITVVGVGQVGMACAISILGKSLADELALVDVLEDKLKGEMMDLQHGSLFLQTPKIVADKDYSVTANSKIVVVTAGVRQQEGESRLNLVQRNVNVFKFIIPQIVKYSPDCIIIVVSNPVDILTYVTWKLSGLPKHRVIGSGCNLDSARFRYLMAEKLGIHPSSCHGWILGEHGDSSVAVWSGVNVAGVSLQELNPEMGTDNDSENWKEVHKMVVESAYEVIKLKGYTNWAIGLSVADLIESMLKNLSRIHPVSTMVKGMYGIENEVFLSLPCILNARGLTSVINQKLKDDEVAQLKKSADTLWDIQKDLKDL,seq_ba6763e9f8d23bbf,l-erythrulose +fold1_MD_idx000631,test,COc1ccccc1O,MSRQSISLRFPLLLLLLSPSPVFSADPGAPAPVNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPEIWTWLRTTLRPSPSFIHFLLTHGRWLWDFVNATFIRDTLMRLVLTVRSNLIPSPPTYNIAHDYISWESFSNVSYYTRILPSVPRDCPTPMDTKGKKQLPDAEFLSRRFLLRRKFIPDPQSTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDNLERQYQLRLFKDGKLKYQMLNGEVYPPSVEEAPVLMHYPRGIPPQSQMAVGQEVFGLLPGLMLYATIWLREHNRVCDLLKAEHPTWGDEQLFQTARLILIGETIKIVIEEYVQQLSGYFLQLKFDPELLFGAQFQYRNRIAMEFNQLYHWHPLMPDSFRVGPQDYSYEQFLANTSMLVDYGVEALVDAFSRQPAGRIGGGRNIDHHILHVAVDVIKESRVLRLQPFNEYRKRFGMKPYTSFQELTGEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEMGAPFSLKGLLGNPICSPEYWKASTFGGEVGFNLVKTATLKKLVCLNTKTCPYVSFHVPDPRQEDRPGVERPPTEL,seq_b4d78790bd5d5898,d-erythrose +fold1_WT_idx000637,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MTKIFAYAIREDEKPFLKEWEDAHKDVEVEYTDKLLTPETVALAKGADGVVVYQQLDYTAETLQALADNGITKMSLRNVGVDNIDMAKAKELGFQITNVPVYSPNAIAEHAAIQAARILRQDKAMDEKVARHDLRWAPTIGREVRDQVVGVIGTGHIGQVFMQIMEGFGAKVIAYDIFRNPELEKKGYYVDSLDDLYKQADVISLHVPDVPANVHMINDESIAKMKQDVVIVNVSRGPLVDTDAVIRGLDSGKIFGYAMDVYEGEVGIFNEDWEGKEFPDARLADLIARPNVLVTPHTAFYTTHAVRNMVVKAFDNNLELVEGKEAETPVKVG,seq_9e6226e2d4addfd6,d-threose +fold1_WT_idx000638,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MKIIAYAVRDDERPFFDTWMKENPDVEVKLVPELLTEDNVDLAKGFDGADVYQQKDYTAEVLNKLADEGVKNISLRNVGVDNLDVPTVKARGLNISNVPAYSPNAIAELSVTQLMQLLRQTPLFNKKLAKQDFRWAPDIAKELNTMTVGVIGTGRIGRAAIDIFKGFGAKVIGYDVYRNAELEKEGMYVDTLDELYAQADVITLHVPALKDNYHMLNADAFSKMKDGAYILNFARGTLIDSEDLIKALDSGKVAGAALDTYEYETKIFNKDLEGQTIDDKVFMNLFNRDNVLITPHTAFYTETAVHNMVHVSMNSNKQFIETGKADTQVKFD,seq_14d85c7f6dddf899,d-threose +fold1_WT_idx000644,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MTKVFAYAIRKDEEPFLNEWKEAHKDIDVDYTDKLLTPETAKLAKGADGVVVYQQLDYTADTLQALADAGVTKMSLRNVGVDNIDMDKAKELGFQITNVPVYSPNAIAEHAAIQAARVLRQDKRMDEKMAKRDLRWAPTIGREVRDQVVGVVGTGHIGQVFMRIMEGFGAKVIAYDIFKNPELEKKGYYVDSLDDLYKQADVISLHVPDVPANVHMINDKSIAEMKDGVVIVNCSRGRLVDTDAVIRGLDSGKIFGFVMDTYEDEVGVFNKDWEGKEFPDKRLADLIDRPNVLVTPHTAFYTTHAVRNMVVKAFNNNLKLINGEKPDSPVALNKNKF,seq_9b2db7df90abad82,l-threose +fold1_MD_idx000646,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MKNVGFIGWRGMVGSVLMQRMVEERDFDAIRPVFFSTSDLGQAAPSFGGTTGTLQDAFDLEALKALDIIVTCQGGDYTNEIYPKLRESGWQGYWIDAASSLRMKDDAIIILDPVNQDVITDGLNNGIRTFVGGNCTVSLMLMSLGGLFANDLVDWVSVATYQAASGGGARHMRELLTQMGHLYGHVADELATPSSAILDIERKVTTLTRSGELPVDNFGVPLAGSLIPWIDKQLDNGQSREEWKGQAETNKILNTSSVIPVDGLCVRVGALRCHSQAFTIKLKKDVSIPTVEELLAAHNPWAKVVPNDREITMRELTPAAVTGTLTTPVGRLRKLNMGPEFLSAFTVGDQLLWGAAEPLRRMLRQLA,seq_9f7bb865f693ae93,l-threose +fold1_WT_idx000649,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MDVTAKYELIGLMAYPIRHSLSPEMQNKALEKAGLPFTYMAFEVDNDSFPGAIEGLKALKMRGTGVSMPNKQLACEYVDELTPAAKLVGAINTIVNDDGYLRGYNTDGTGHIRAIKESGFDIKGKTMVLLGAGGASTAIGAQGAIEGLKEIKLFNRRDEFFDKALAFAQRVNENTDCVVTVTDLADQQAFAEALASADILTNGTKVGMKPLENESLVNDISLLHPGLLVTECVYNPHMTKLLQQAQQAGCKTIDGYGMLLWQGAEQFTLWTGKDFPLEYVKQVMGFGA,seq_a5f65f831ba2bad5,d-ribulose +fold1_MD_idx000655,test,O=P(=O)[O-],MLPKLVITHRVHDEILQLLAPHCELMTNQTDSTLTREEILRRCRDAQAMMAFMPDRVDADFLQACPELRVVGCALKGFDNFDVDACTARGVWLTFVPDLLTVPTAELAIGLAVGLGRHLRAADAFVRSGEFQGWQPQFYGTGLDNATVGILGMGAIGLAMADRLQGWGATLQYHERKALDTQTEQRLGLRQVACSELFASSDFILLALPLNADTQHLVNAELLALVRPGALLVNPCRGSVVDEAAVLAALERGQLGGYAADVFEMEDWARADRPRLIDPALLAHPNTLFTPHIGSAVRAVRLEIERCAAQNIIQVLAGARPINAANRLPKAEPAAC,seq_d5ef3b30f3ca938b,d-xylulose +fold1_WT_idx000655,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MNRWGLIGASTIAREWVIGAIRATGGEVVSMMSTSAERGAAYATENGIGKSVTSVEELVGDPDVDAVYVSTTNELHREQTLAAIRAGKHVLCEKPLAMTLEDAREMVVAAREAGVVLGTNHHLRNAAAHRAMRDAIAEGRIGRPIAARVFHAVYLPPHLQGWRLERPEAGGGVILDITVHDADTLRFVLNDDPAEAVAISHSAGMGKEGVEDGVMGGVRFQSGVIAQFHDAFTTKFAETGFEVHGTEGSLIGRNVMTQKPVGTVTLRNAEGESQLPLDPANLYETALAAFHSAIEGHGQPSATGEDGVWSLATGLAVVKAAATGQAAEIETGL,seq_c0bbb080a3ffc717,d-xylulose +fold1_MD_idx000680,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MDLSAASHRIPLSDGNSIPIIGLGTYSEPKSTPKGACATSVKVAIDTGYRHIDGAYIYQNEHEVGEAIREKIAEGKVRREDIFYCGKLWATNHVPEMVRPTLERTLRVLQLDYVDLYIIEVPMAFKPGDEIYPRDENGKWLYHKSNLCATWEAMEACKDAGLVKSLGVSNFNRRQLELILNKPGLKHKPVSNQVECHPYFTQPKLLKFCQQHDIVITAYSPLGTSRNPIWVNVSSPPLLKDALLNSLGKRYNKTAAQIVLRFNIQRGVVVIPKSFNLERIKENFQIFDFSLTEEEMKDIEALNKNVRFFELLMWRDHPEYPFHDEY,seq_e71bfc541e250692,nadp+ +fold1_MD_idx000684,test,C/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MNKISQRLLFLFLHFYTIVCFIQNNTQKTFHNVLHNEQIRGKEKAFYRKEKRENIFIGNKMKHLNNMNNTHNNNHYMEKEEQDASNIYKIKEENKNEDICFIAGIGDTNGYGWGIAKELSKRNVKIIFGIWPPVYNIFMKNYKNGKFDNDMIIDKDKKMNILDMLPFDASFDTANDIDEETKNNKRYNMLQNYTIEDVANLIHQKYGKINMLVHSLADAKEVQKDLLNTSRKGYLDALSKSSYSLISLCKYFVNIMKPQSSIISLTYHASQKVVPGYGGGMSSAKAALESDTRVLAYHLGRNYNIRINTISAGPLKSRAATAINKLNNTYENNTNQNKNRNSHDVHNIMNNSGEKEEKKNSASQNYTFIDYAIEYSEKYAPLRQKLLSTDIGSVASFLLSRESRAITGQTIYVDNGLNIMFLPDDIYRNENE,seq_b0104d733b792b98,xylitol +fold1_MD_idx000687,test,C/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MNKISQRLLFLFLHFYTIVCFIQNNTQKTFHNVLHNEQIRGKEKAFYRKEKRENIFIGNKMKHLNNMNNTHNNNHYMEKEEQDASNIYKIKEENKNEDICFIAGIGDTNGYGWGIAKELSKRNVKIIFGIWPPVYNIFMKNYKNGKFDNDMIIDKDKKMNILDMLPFDASFDTANDIDEETKNNKRYNMLQNYTIEDVANLIHQKYGKINMLVHSLANAKEVQKDLLNTSRKGYLDALSKSSYSLISLCKYFVNIMKPQSSIISLTYHASQKVVPGYGGGMSSAKAALESDTRVLAYHLGRNYNIRINTISAGPLKSRAATAINKLNNTYENNTNQNKNRNSHDVHNIMNNSGEKEEKKNSASQNYTIIDYAIEYSEKYAPLRQKLLSTDIGSVASFLLSRESRAITGQTIYVDNGLNIMFLPDDIYRNENE,seq_f547fadbdbec68db,nad+ +fold1_WT_idx000690,test,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAHVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY,seq_d446e9e7dd34dcb0,nadp+ +fold1_WT_idx000692,test,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEATKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAVEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY,seq_66391f85e632a78f,l-erythrulose +fold1_MD_idx000693,test,O=C([O-])/C=C/C(=O)[O-],ADNLAEFHVQNQECDSCHTPDGELSNDSLTYENTQCVSCHGTLEEVAETTKHEHYNAHASHFPGEVACTSCHSAHEKSMVYCDSCHSFDFNMPYAKKWQRDEPTIAELAKDKSERQAALASAPHDTVDVVVVGSGGAGFSAAISATDSGAKVILIEKEPVIGGNAKLAAGGMNAAWTDQQKAKKITDSPELMFEDTMKGGQNINDPALVKVLSSHSKDSVDWMTAMGADLTDVGMMGGASVNRAHRPTGGAGVGAHVVQVLYDNAVKRNIDLRMNTRGIEVLKDDKGTVKGILVKGMYKGYYWVKADAVILATGGFAKNNERVAKLDPSLKGFISTNQPGAVGDGLDVAENAGGALKDMQYIQAHPTLSVKGGVMVTEAVRGNGAILVNREGKRFVNEITTRDKASAAILAQTGKSAYLIFDDSVRKSLSKIDKYIGLGVAPTADSLVKLGKMEGIDGKALTETVARYNSLVSSGKDTDFERPNLPRALNEGNYYAIEVTPGVHYTMGGVMIDTKAEVMNAKKQVIPGLYGAGEVTGGVHGANRLGGNAISDIITFGRLAGEEAAKYSKKN,seq_f18d535562c2a12b,d-erythrose +fold1_WT_idx000696,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MNSPQNVSTKKVTVTGAAGQISYSLLWRIANGEVFGTDTPVELKLLEIPQALGGAEGVAMELLDSAFPLLRNITITADANEAFDGANAAFLVGAKPRGKGEERADLLANNGKIFGPQGKAINDNAADDIRVLVVGNPANTNALIASAAAPDVPASRFNAMMRLDHNRAISQLATKLGRGSAEFNNIVVWGNHSATQFPDITYATVGGEKVTDLVDHDWYVEEFIPRVANRGAEIIEVRGKSSAASAASSAIDHMRDWVQGTEAWSSAAIPSTGAYGIPEGIFVGLPTVSRNGEWEIVEGLEISDFQRARIDANAQELQAEREAVRDLL,seq_76d71add26187636,l-ribulose +fold1_WT_idx000697,test,O=C([O-])C[C@H](O)C(=O)[O-],MNSPQNVSTKKVTVTGAAGQISYSLLWRIANGEVFGTDTPVELKLLEIPQALGGAEGVAMELLDSAFPLLRNITITADANEAFDGANAAFLVGAKPRGKGEERADLLANNGKIFGPQGKAINDNAADDIRVLVVGNPANTNALIASAAAPDVPASRFNAMMRLDHNRAISQLATKLGRGSAEFNNIVVWGNHSATQFPDITYATVGGEKVTDLVDHDWYVEEFIPRVANRGAEIIEVRGKSSAASAASSAIDHMRDWVQGTEAWSSAAIPSTGAYGIPEGIFVGLPTVSRNGEWEIVEGLEISDFQRARIDANAQELQAEREAVRDLL,seq_76d71add26187636,"1,4-dibromo-2,3-butanedione" +fold1_WT_idx000703,test,O=C([O-])C[C@H](O)C(=O)[O-],MFATRQAFNLFQKRAFSASARQSSKVAILGAAGGIGQPLSLLMKLNPRVTELALYDIRGGPGVAADLSHINTNSTVTGYQPTPEGLRDALKGSEIVLIPAGVPRKRGMTRDDLFNTNASIVRDLAKAAADACPNANILVISNPVNSTVPIVAEVFKSKGVYNPKRLFGVTTLDVVRASRFISEVKNTDPANEEVTVVGGHSGVTIVPLISQSNHPDIEGETRDKLVNRIQFGGDEGVKAKDGAGSAALSMAFAGARSPSLCSSGQGVKGVVKPSFVDSPLYKDQGIDFFASRVELGPNGAEKVLPVGKVSPYEEKLLEAAFADLKKNIQKGIDFVKNNP,seq_956eb5c4513a75d1,retinol +fold1_WT_idx000723,test,OC1OC[C@H](O)[C@H](O)[C@H]1O,MSDQVSLGVVGIGKIARDQHLPAIDAEPGFKLTACASRHAEVTGVRNYRDLRALLAAERELDAVSLCAPPQVRYAQARAALEAGKHVMLEKPPGATLGEVAVLEALARERGLTLFATWHSRCASAVEPAREWLATRAIRAVQVRWKEDVRRWHPGQQWIWEPGGLGVFDPGINALSIVTRILPRELVLREATLIVPSDVQTPIAAELDCADTDGVPVRAEFDWRHGPVEQWEIAVDTADGVLAISRGGAQLSIAGEPVELGPEREYPALYAHFHALIARGESDVDVRPLRLVADAFLFGRRVQTDAFGR,seq_2c923696c9813207,nadh +fold1_WT_idx000725,test,OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@H]1O,MSDQVSLGVVGIGKIARDQHLPAIDAEPGFKLTACASRHAEVTGVRNYRDLRALLAAERELDAVSLCAPPQVRYAQARAALEAGKHVMLEKPPGATLGEVAVLEALARERGLTLFATWHSRCASAVEPAREWLATRAIRAVQVRWKEDVRRWHPGQQWIWEPGGLGVFDPGINALSIVTRILPRELVLREATLIVPSDVQTPIAAELDCADTDGVPVRAEFDWRHGPVEQWEIAVDTADGVLAISRGGAQLSIAGEPVELGPEREYPALYAHFHALIARGESDVDVRPLRLVADAFLFGRRVQTDAFGR,seq_2c923696c9813207,nad+ +fold1_MD_idx000726,test,CSCC[C@H](N)C(=O)O,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTATDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGVIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,seq_deb8d40e06a85bef,nad+ +fold1_MD_idx000737,test,N[C@@H](Cc1ccccc1)C(=O)O,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFILGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,seq_73815d95de62bee0,quercetin +fold1_MD_idx000738,test,N[C@@H](Cc1ccc(O)cc1)C(=O)O,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFIAGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,seq_d62dc4a35feeb660,nad+ +fold1_MD_idx000743,test,CC(C)C[C@H](N)C(=O)O,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFIVGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,seq_3191dc3f91aa65f0,d-mannitol +fold1_MD_idx000748,test,CSCC[C@H](N)C(=O)O,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFIAGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,seq_d62dc4a35feeb660,d-allitol +fold1_WT_idx000751,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MGSTPTDLPGEDVADNRSGVGGGISDVYGEDSATLDQLVTPWVTSVASGYTLMRDPRYNKGLAFTDKERDAHYLTGLLPPVILSQDVQERKVMHNLRQYTVPLQRYMALMDLQERNERLFYKLLIDNVEELLPVVYTPTVGEACQKYGSIFRKPQGLYISLNEKGKILEVLKNWPQRGIQVIVVTDGERILGLGDLGCQGMGIPVGKLSLYTALGGIRPSACLPITIDVGTNNEKLLNDEFYIGLKQRRATGQEYAEFLHEFMCAVKQNYGEKVLVQFEDFANHNAFDLLSKYSDSHLVFNDDIQGTASVVLAGLIAAQKVLGKKLADHTFLFLGAGEAGTGIAELIALKISKETGAPITETRKKIWLVDSKGLIVSSRKESLQHFKQPWAHEHKPVKDLIGAVNAIKPTVLIGTSGVGQTFTKEVVEAMATNNEKPLILALSNPTSQAECTAEQAYTWTKGRAIFGSGSPFDPVVYDGKTYLPGQANNCYIFPGLGLGLIMSGAIRVRDDMLLAASEALAAQVTEEHYANGLIYPPFSNIREISANIAACVAAKTYDLGLASNLPRAKDLVKFAESSMYSPVYRNYR,seq_73f040dfc56d9d45,d-altritol +fold1_MD_idx000755,test,CCC(C)C(=O)C(=O)[O-],MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFILGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,seq_73815d95de62bee0,d-mannitol +fold1_WT_idx000766,test,O=C(CO)[C@H](O)[C@H](O)CO,MNKNKNIGIILAGGVGSRMGLGYPKQFSKIAGKTALEHTLAIFQEHKEIDEIIIVSERTSYRRIEDIVSKLDFSKVNRIIFGGKERSDSTLSAITALQDEPENTKLIIHDAVRPLLATEIISECIAKLDKYNAVDVAIPAVDTIVHVNNDTQEIIKIPKRAEYYQGQTPQAFKLGTLKKAYDIYTQGGIEGTCDCSIVLKTLPEERVGIVSGSETNIKLTRPVDLFIADKLFQSRSHFSLRNITSIDRLYDMKDQVLVVIGGSYGIGAHIIDIAKKFGIKTYSLSRSNGVDVGDVKSIEKAFAEIYAKEHKIDHIVNTAAVLNHKTLVSMSYEEILTSINVNYTGMINAVITAYPYLKQTHGSFLGFTSSSYTRGRPFYAIYSSAKAAVVNLTQAISEEWLPDNIKINCVNPERTKTPMRTKAFGIEPEGTLLDAKTVAFASLVVLASRETGNIIDVVLKDEEYITNILADLYK,seq_b37c7f4a7f658702,1-(4-hydroxyphenyl)-2-aminoethanol +fold1_MD_idx000771,test,N[C@@H](Cc1ccc(O)cc1)C(=O)O,MSLVEKTSIIKDFTLFEKMSEHEQVVFCNDPATGLRAIIAIHDTTLGPALGGCRMQPYNSVEEALEDALRLSKGMTYKCAASDVDFGGGKAVIIGDPQKDKSPELFRAFGQFVDSLGGRFYTGTDMGTNMEDFIHAMKETNCINGVPEAYGGGGDSSIPTAMGVLYGIKATNKMLFGKDDLGGVTYAIQGLGKVGYKVAEGLLEEGAHLFVTDINEQTLEAIQEKAKTTSGSVTVVASDEIYSQEADVFVPCAFGGVVNDETMKQFKVKAIAGSANNQLLTEDHGRHLADKGILYAPDYIVNSGGLIQVADELYEVNKERVLAKTKHIYDAILEVYQQAELDQITTMEAANRMCEQRMAARGRRNSFFTSSVKPKWDIRN,seq_5f80aaa75e5afd79,prostaglandin e2 +fold1_WT_idx000776,test,O=C(O)CC(C(=O)O)C(O)C(=O)O,MALKVATVAGSAAKAVLGPALLCRPWEVLGAHEVPSRNIFSEQTIPPSAKYGGRHTVTMIPGDGIGPELMLHVKSVFRHACVPVDFEEVHVSSNADEEDIRNAIMAIRRNRVALKGNIETNHNLPPSHKSRNNILRTSLDLYANVIHCKSLPGVVTRHKDIDILIVRENTEGEYSSLEHESVAGVVESLKIITKAKSLRIAEYAFKLAQESGRKKVTAVHKANIMKLGDGLFLQCCREVAARYPQITFENMIVDNTTMQLVSRPQQFDVMVMPNLYGNIVNNVCAGLVGGPGLVAGANYGHVYAVFETATRNTGKSIANKNIANPTATLLASCMMLDHLKLHSYATSIRKAVLASMDNENMHTPDIGGQGTTSEAIQDVIRHIRVINGRAVEA,seq_090df17f30f342b7,nad+ +fold1_MD_idx000783,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MDQTCSLESFLNHVQKRDPHQTEFAQAVREVMTTLWPFLEQNPRYRHMSLLERLVEPERVIQFRVVWLDDKNQVQVNRAWRVQFNSAIGPYKGGMRFHPSVNLSILKFLGFEQTFKNALTTLPMGGGKGGSDFDPKGKSEGEVMRFCQALMTELYRHLGPDTDVPAGDIGVGGREVGFMAGMMRKLSNNSSCVFTGKGLSFGGSLIRPEATGYGLVYFTEAMLKRHGLGFEGMRVAVSGSGNVAQYAIEKAMAFGARVVTASDSSGTVVDESGFTPEKLARLCEIQASRDGRVADYAREFGLTYLEGQQPWSVPVDIALPCATQNELDVDAARVLIANGVKAVAEGANMPTTIEATDLFLEAGVLFAPGKAANAGGVATSGLEMAQNAARLSWKAEKVDARLHHIMLDIHHACVEYGGDNKHTNYVQGANIAGFVKVADAMLAQGVI,seq_56c6040b7bba430e,nadph +fold1_WT_idx000784,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MGKHIRILKNQYLQFMSKRCIQSKAAFNICGKINVENPIVELDGDEMTRIIWKDIKEKLILPYVNLKIKYFDLSIENRDKTNDQVTIEAAEEIKKTSVGIKCATITPDAARVKEFNLKEMWKSPNGTIRNILDGTVFRTPILIKNIPKLVPNWKKPIVIGRHAYADQYKQKSLKIEKSGKFEIVFTPDDNSQVLRETVFHFKSPGVCLGMYNTEESIRNFALSCFQYALDLKMPVYMSTKSTILKIYDGLFKDIFDEIYEKQFKKSFEQHNLWYEHKLIDDMVAQVLKSEGGFLWACKNYDGDIQSDAVAQGYGSLGLMSSVLLCPDGVTCVSEAAHGTVTRHYRAYQKGEKTSTNPIASIFAWTKGLEHRAKLDKNDNLKQFCYALEKACIETVEDGLMSKDLAGCIKGIKNVTEKDYIFTQDLINAINEKLKLKILQNQSKNDPQATSYKLKNDNWNFYAPQEHST,seq_76db4f847c9862ac,nadph +fold1_WT_idx000789,test,O=C(O)CCC(=O)C(=O)O,MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGRHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL,seq_44507388c11bef43,nadph +fold1_MD_idx000795,test,CC(C)[C@H](N)C(=O)O,MTDVTGAPADVLHTLFHSDQGGHEQVVLCQDRASGLKAVIALHSTALGPALGGTRFYPYANEAEAVADALNLARGMSYKNAMAGLEHGGGKAVIIGDPEQIKSEELLLAYGRFVASLGGRYVTACDVGTYVADMDVVARECRWTTGRSPENGGAGDSSVLTSFGVYQGMRAAAQHLWGDPTLRDRTVGIAGVGKVGHHLVEHLLAEGAHVVVTDVRKDVVRSLTERHPSVVAVADTDALIRVENLDIYAPSALGGALNDETVPVLTAKVVCGAANNQLAHPGVEKDLADRGILYAPDYVVNAGGVIQVADELHGFDFDRCKAKAAKIYDTTLAIFARAKEDGIPPAAAADRIAEQRMAEARARR,seq_661ac7a557dea01a,nadp+ +fold1_MD_idx000798,test,O=O,MKRHYEAVVIGGGIIGSAIAYYLAKENKNTALFESGTMGGRTTSAAAGMLGAHAECEERDAFFDFAMHSQRLYKGLGEELYALSGVDIRQHNGGMFKLAFSEEDVLQLRQMDDLDSVSWYSKEEVLEKEPYASGDIFGASFIQDDVHVEPYFVCKAYVKAAKMLGAEIFEHTPVLHVERDGEALFIKTPSGDVWANHVVVASGVWSGMFFKQLGLNNAFLPVKGECLSVWNDDIPLTKTLYHDFCYIVPRKSGRLVVGATMKPGDWSETPDLGGLESVMKKAKTMLPAIQNMKVDRFWAGLRPGTKDGKPYIGRHPEDSRILFAAGHFRNGILLAPATGALISDLIMNKEVNQDWLHAFRIDRKEAVQI,seq_1af8885998b3af7f,nadph +fold1_WT_idx000803,test,O=C(O)CC(C(=O)O)C(O)C(=O)O,MSMLSRRLFSTSRLAAFSKIKVKQPVVELDGDEMTRIIWDKIKKKLILPYLDVDLKYYDLSVESRDATSDKITQDAAEAIKKYGVGIKCATITPDEARVKEFNLHKMWKSPNGTIRNILGGTVFREPIVIPRIPRLVPRWEKPIIIGRHAHGDQYKATDTLIPGPGSLELVYKPSDPTTAQPQTLKVYDYKGSGVAMAMYNTDESIEGFAHSSFKLAIDKKLNLFLSTKNTILKKYDGRFKDIFQEVYEAQYKSKFEQLGIHYEHRLIDDMVAQMIKSKGGFIMALKNYDGDVQSDIVAQGFGSLGLMTSILVTPDGKTFESEAAHGTVTRHYRKYQKGEETSTNSIASIFAWSRGLLKRGELDNTPALCKFANILESATLNTVQQDGIMTKDLALACGNNERSAYVTTEEFLDAVEKRLQKEIKSIE,seq_b7e955b362d0ef1e,20alpha-hydroxy-4-pregnen-3-one +fold1_MD_idx000813,test,CSCC[C@@H](N)C(=O)O,MRVVVIGAGVIGLSTALCIHERYHSVLQPLDVKVYADRFTPFTTTDVAAGLWQPYTSEPSNPQEANWNQQTFNYLLSHIGSPNAANMGLTPVSGYNLFREAVPDPYWKDMVLGFRKLTPRELDMFPDYRYGWFNTSLILEGRKYLQWLTERLTERGVKFFLRKVESFEEVARGGADVIINCTGVWAGVLQPDPLLQPGRGQIIKVDAPWLKNFIITHDLERGIFNSPYIIPGLQAVTLGGTFQVGNWNEINNIQDHNTIWEGCCRLEPTLKDAKIVGEYTGFRPVRPQVRLEREQLRFGSSNTEVIHNYGHGGYGLTIHWGCALEVAKLFGKVLEERNLLTMPPSHL,seq_e0894cd72da164e7,sepiapterin +fold1_MD_idx000821,test,C[C@@H](N)C(=O)O,MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTRDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL,seq_d20e07b867aecbab,nadph +fold1_WT_idx000822,test,O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MAQADIALIGLAVMGQNLILNMNDHGFVVCAFNRTVSKVDDFLANEAKGTKVLGAHSLEEMVSKLKKPRRIILLVKAGQAVDNFIEKLVPLLDIGDIIIDGGNSEYRDTMRRCRDLKDKGILFVGSGVSGGEDGARYGPSLMPGGNKEAWPHIKAIFQGIAAKVGTGEPCCDWVGDDGAGHFVKMVHNGIEYGDMQLICEAYHLMKDVLGLGHKEMAKAFEEWNKTELDSFLIEITASILKFQDADGKHLLPKIRDSAGQKGTGKWTAISALEYGVPVTLIGEAVFARCLSSLKDERIQASKKLKGPQNIPFEGDKKSFLEDIRKALYASKIISYAQGFMLLRQAATEFGWTLNYGGIALMWRGGCIIRSVFLGKIKDAFDRNPGLQNLLLDDFFKSAVENCQDSWRRAISTGVQAGIPMPCFTTALSFYDGYRHAMLPANLIQAQRDYFGAHTYELLAKPGQFIHTNWTGHGGSVSSSSYNA,seq_34cf0b2e9f223357,l-glyceraldehyde +fold1_WT_idx000823,test,O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MAQADIALIGLAVMGQNLILNMNDHGFVVCAFNRTVSKVDDFLANEAKGTKVVGAQSLKEMVSKLKKPRRIILLVKAGQAVDDFIEKLVPLLDTGDIIIDGGNSEYRDTTRRCRDLKAKGILFVGSGVSGGEEGARYGPSLMPGGNKEAWPHIKTIFQGIAAKVGTGEPCCDWVGDEGAGHFVKMVHNGIEYGDMQLICEAYHLMKDVLGMAQDEMAQAFEDWNKTELDSFLIEITANILKFQDTDGKHLLPKIRDSAGQKGTGKWTAISALEYGVPVTLIGEAVFARCLSSLKDERIQASKKLKGPQKFQFDGDKKSFLEDIRKALYASKIISYAQGFMLLRQAATEFGWTLNYGGIALMWRGGCIIRSVFLGKIKDAFDRNPELQNLLLDDFFKSAVENCQDSWRRAVSTGVQAGIPMPCFTTALSFYDGYRHEMLPASLIQAQRDYFGAHTYELLAKPGQFIHTNWTGHGGTVSSSSYNA,seq_4a06ce8022e67569,nadph +fold1_MD_idx000824,test,C[C@@H](N)C(=O)O,MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTFGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL,seq_eda42b06cdea5f27,dimethylglyoxal +fold1_WT_idx000825,test,O=C(O)C[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MAQADIALIGLAVMGQNLILNMNDHGFVVCAFNRTVSKVDDFLANEAKGTKVLGAHSLEEMVSKLKKPRRIILLVKAGQAVDNFIEKLVPLLDIGDIIIDGGNSEYRDTMRRCRDLKDKGILFVGSGVSGGEDGARYGPSLMPGGNKEAWPHIKAIFQGIAAKVGTGEPCCDWVGDDGAGHFVKMVHNGIEYGDMQLICEAYHLMKDVLGLGHKEMAKAFEEWNKTELDSFLIEITASILKFQDADGKHLLPKIRDSAGQKGTGKWTAISALEYGVPVTLIGEAVFARCLSSLKDERIQASKKLKGPQNIPFEGDKKSFLEDIRKALYASKIISYAQGFMLLRQAATEFGWTLNYGGIALMWRGGCIIRSVFLGKIKDAFDRNPGLQNLLLDDFFKSAVENCQDSWRRAISTGVQAGIPMPCFTTALSFYDGYRHAMLPANLIQAQRDYFGAHTYELLAKPGQFIHTNWTGHGGSVSSSSYNA,seq_34cf0b2e9f223357,nadp+ +fold1_WT_idx000827,test,O=C(O)C[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MSMDVGVVGLGVMGANLALNIAEKGFKVAVFNRTYSKSEEFMKANASAPFAGNLKAFETMEAFAASLKKPRKALILVQAGAATDSTTEQLKKVFEKGDILVDTGNAHFKDQGRRAQQLEAAGLRFLGMGISGGEEGARKGPAFFPGGTLSVWEEIRPIVEAAAAKADDGRPCVTMNGSGGAGSCVKMYHNSGEYAILQIWGEVFDILRAMGLNNDEVAAVLEDWKSKNFLKSYMLDISIAAARAKDKDGSYLTEHVMDRIGSKGTGLWSAQEALEIGVPAPSLNMAVVSRQFTMYKTERQANASNAPGITQSPGYTLKNKSPSGPEIKQLYDSVCIAIISCYAQMFQCLREMDKVHNFGLNLPATIATFRAGCILQGYLLKPMTEAFEKNPNISNLMCAFQTEIRAGLQNYRDMVALITSKLEVSIPVLSASLNYVTAMFTPTLKYGQLVSLQRDVFGRHGYERVDKDGRESFQWPELQ,seq_974a7fee076eaab2,nad+ +fold1_MD_idx000827,test,NCCc1c[nH]c2ccc(O)cc12,MTDLEKPNLAGHMFDVGLIGGGISGLAAAKLLSEYKINVLVLEARDRVGGRTYTVRNEHVKWVDVGGAYVGPTQNRILRLSKELGIETYKVNVNERLVQYVKGKTYPFRGAFPPVWNPLAYLDYNNLWRTMDEMGKEIPVDAPWQARHAQEWDKMTMKDLIDKICWTKTAREFAYLFVNINVTSEPHEVSALWFLWYVRQCGGTARIFSVTNGGQERKFVGGSGQVSEQIMGLLGDKVKLSSPVTYIDQTDDNIIVETLNHEHYECKYVISAIPPILTAKIHFKPELPPERNQLIQRLPMGAVIKCMVYYKEAFWKKKDYCGCMIIEDEEAPIAITLDDTKPDGSLPAIMGFILARKADRQAKLHKDIRKRKICELYAKVLGSQEALYPVHYEEKNWCEEQFSGGCYTAYFPPGIMTQYGRVIRQPVGRIYFAGTETATQWSGYMEGAVEAGERAAREVLNALGKVAKKDIWVEEPESKDVPAIEITHTFLERNLPSVPGLLKITGVSTSVALLCFVLYKIKKLPC,seq_627dfe9c89c3347c,nad+ +fold1_MD_idx000830,test,NCCc1ccccc1,MTDLEKPNLAGHMFDVGLIGGGISGLAAAKLLSEYKINVLVLEARDRVGGRTYTVRNEHVKWVDVGGAYVGPTQNRILRLSKELGIETYKVNVNERLVQYVKGKTYPFRGAFPPVWNPLAYLDYNNLWRTMDEMGKEIPVDAPWQARHAQEWDKMTMKDLIDKICWTKTAREFAYLFVNINVTSEPHEVSALWFLWYVRQCGGTARIFSVTNGGQERKFVGGSGQVSEQIMGLLGDKVKLSSPVTYIDQTDDNIIVETLNHEHYECKYVISAIPPILTAKIHFKPELPPERNQLIQRLPMGAVIKCMVYYKEAFWKKKDYCGCMIIEDEEAPIAITLDDTKPDGSLPAIMGFILARKADRQAKLHKDIRKRKICELYAKVLGSQEALYPVHYEEKNWCEEQYSGGCFTAYFPPGIMTQYGRVIRQPVGRIYFAGTETATQWSGYMEGAVEAGERAAREVLNALGKVAKKDIWVEEPESKDVPAIEITHTFLERNLPSVPGLLKITGVSTSVALLCFVLYKIKKLPC,seq_6bc75aa33c6a31ed,d-xylose +fold1_MD_idx000831,test,NCCc1ccc(O)cc1,MTDLEKPNLAGHMFDVGLIGGGISGLAAAKLLSEYKINVLVLEARDRVGGRTYTVRNEHVKWVDVGGAYVGPTQNRILRLSKELGIETYKVNVNERLVQYVKGKTYPFRGAFPPVWNPLAYLDYNNLWRTMDEMGKEIPVDAPWQARHAQEWDKMTMKDLIDKICWTKTAREFAYLFVNINVTSEPHEVSALWFLWYVRQCGGTARIFSVTNGGQERKFVGGSGQVSEQIMGLLGDKVKLSSPVTYIDQTDDNIIVETLNHEHYECKYVISAIPPILTAKIHFKPELPPERNQLIQRLPMGAVIKCMVYYKEAFWKKKDYCGCMIIEDEEAPIAITLDDTKPDGSLPAIMGFILARKADRQAKLHKDIRKRKICELYAKVLGSQEALYPVHYEEKNWCEEQASGGCYTAYFPPGIMTQYGRVIRQPVGRIYFAGTETATQWSGYMEGAVEAGERAAREVLNALGKVAKKDIWVEEPESKDVPAIEITHTFLERNLPSVPGLLKITGVSTSVALLCFVLYKIKKLPC,seq_d5faca06bb64386a,nadp+ +fold1_WT_idx000844,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSEGPVKFEKNTVISVFGASGDLAKKKTFPALFGLFREGYLDPSTKIFGYARSKLSMEEDLKSRVLPHLKKPHGEADDSKVEQFFKMVSYISGNYDTDEGFDELRTQIEKFEKSANVDVPHRLFYLALPPSVFLTVAKQIKSRVYAENGITRVIVEKPFGHDLASARELQKNLGPLFKEEELYRIDHYLGKELVKNLLVLRFGNQFLNASWNRDNIQSVQISFKERFGTEGRGGYFDSIGIIRDVMQNHLLQIMTLLTMERPVSFDPESIRDEKVKVLKAVAPIDTDDVLLGQYGKSEDGSKPAYVDDDTVDKDSKCVTFAAMTFNIENERWEGVPIMMRAGKALNESKVEIRLQYKAVASGVFKDIPNNELVIRVQPDAAVYLKFNAKTPGLSNATQVTDLNLTYASRYQDFWIPEAYEVLIRDALLGDHSNFVRDDELDISWGIFTPLLKHIERPDGPTPEIYPYGSRGPKGLKEYMQKHKYVMPEKHPYAWPVTKPEDTKDN,seq_11f0f1251947c82f,d-ribose +fold1_WT_idx000856,test,CC(=O)C(C)=O,MDPKYQRVELNDGHFMPVLGFGTYAPPEVPRNRAVEVTKLAIEAGFRHIDSAYLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCTFFQPQMVQPALESSLKKLQLDYVDLYLLHFPMALKPGETPLPKDENGKVIFDTVDLSATWEVMEKCKDAGLAKSIGVSNFNCRQLEMILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSKDIVLVAHSALGTQRHKLWVDPNSPVLLEDPVLCALAKKHKQTPALIALRYQLQRGVVVLAKSYNEQRIRENIQVFEFQLTSEDMKVLDGLNRNYRYVVMDFLMDHPDYPFSDEY,seq_112e3348a1c0407a,nadph +fold1_MD_idx000861,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPGRKSIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNSHSYCFEILERR,seq_d92660ec9e0a6e56,nadph +fold1_MD_idx000863,test,N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2,MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPGRKNIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNAHSYCFEILERR,seq_7554da2b38e2179d,nadph +fold1_WT_idx000863,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSSKLHCVKLNDGHFIPALGFGTYKPKEVPKSKSLEAAHLAIDVGYRHIDTASAYQVEEEIGQAIQSKIKAGVVKREDMFITTKLWCSCFRTEMVRPALEKSLKNLQLDYVDLFLIHYPVPIKSSVDESPLDEKGKFLLDTVDFCDTWEMLEKCKDAGLVKSIGVSNFNHKQLERLLNKPGLKYKPVCNQVECHLYLNQSKLLDYCKSKDIVLVAYGALGTQRYKEWVDQNSPVLLDDPILCDVAKKNKRSPALIALRYLFQRGVVPLAQSFKENEMRENLQVFEFQLSPEDMKTLDGLNKNFRYLSAEFLADHPEYPFSEEY,seq_7387819660421880,nadph +fold1_MD_idx000867,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPGRKNIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNTHSYCFEILERR,seq_fefa46e9f5bc3d11,nadph +fold1_MD_idx000876,test,N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2,MNQQKSLTLIVALTTSYGIGRSNSLPWKLKKEISYFQRVTSFVPTFDSFESMNVVLMGRKTWESIPLQFRPLKGRINVVITRNESLDLGNGIHSAKSLDHALELLYRTYGSESSVQINRIFVIGGAQLYKAAMDHPKLDRIMATIIYKDIHCDVFFPLKFRDKEWSSVWKKEKHSDLESWVGTKVPHGKINEDGFDYEFEMWTRDL,seq_2533c9bcd75da2f9,nadph +fold1_MD_idx000880,test,CN(C)CC(=O)O,MASTPRIVIIGAGIVGTNLADELVTRGWNNITVLDQGPLNMPGGSTSHAPGLVFQTNPSKTMASFAKYTVEKLLSLTEDGVSCFNQVGGLEVATTETRLADLKRKLGYAAAWGIEGRLLSPAECQELYPLLDGENILGGLHVPSDGLASAARAVQLLIKRTESAGVTYRGSTTVTGIEQSGGRVTGVQTADGVIPADIVVSCAGFWGAKIGAMIGMAVPLLPLAQQYVKTTPVPAQQGRNDQPNGARLPILRHQDQDLYYREHGDRYGIGSYAHRPMPVDVDTLGAYAPETVSEHHMPSRLDFTLEDFLPAWEATKQLLPALADSEIEDGFNGIFSFTPDGGPLLGESKELDGFYVAEAVWVTHSAGVAKAMAELLTTGRSETDLGECDITRFEDVQLTPEYVSETSQQNFVEIYDVLHPLQPRLSPRNLRVSPFHARHKELGAFFLEAGGWERPYWFEANAALLKEMPAEWLPPARDAWSGMFSSPIAAAEAWKTRTAVAMYDMTPLKRLEVSGPGALKLLQELTTADLAKKPGAVTYTLLLDHAGGVRSDITVARLSEDTFQLGANGNIDTAYFERAARHQTQSGSATDWVQVRDTTGGTCCIGLWGPLARDLVSKVSDDDFTNDGLKYFRAKNVVIGGIPVTAMRLSYVGELGWELYTSADNGQRLWDALWQAGQPFGVIAAGRAAFSSLRLEKGYRSWGTDMTTEHDPFEAGLGFAVKMAKESFIGKGALEGRTEEASARRLRCLTIDDGRSIVLGKEPVFYKEQAVGYVTSAAYGYTVAKPIAYSYLPGTVSVGDSVDIEYFGRRITATVTEDPLYDPKMTRLRG,seq_cff35a90e412e507,nadph +fold1_WT_idx000887,test,C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12,MNSKQQTVRLSDGHFIPVLGFGTYAPREVPKSKALEATKIAIDAGFRHIDSAAVYQNEKEVGLAIRSKIADGTVKREDIFYTSKVWCTFNHPERVQVCLEQSLKQLQLEYVDLYLIHFPMALKPEEDLKAKDENEKLLFDVVDICDTWKAMEKCKDAGLAKSIGVSNFNRRQLEKILNKPGLKHRPVCNQVECHPYLNQRKLLDFCKSKDIVLVAYSALGSHRETRCVDKSLPVLLADPVLCAIAKKYNWTPALIALRYQLERGVVVLAKSFTEKRIKENMQVFEFQLTSEDMKVLDGLNKNIRYMSGSRFQGHPDFPFLDEY,seq_9beffca0770cef69,nadph +fold1_MD_idx000887,test,[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+3],STPAITLENPDIKYPLRLIDKEVVNHDTRRFRFALPSPEHILGLPVGQEIYLSARIDGNLVIRPYTPVSSDDDKGFVDLVIKVYFKDTHPKFPAGGKMSQYLESMKIGDTIEFRGPNGLLVYQGKGKFAIRPDKKSSPVIKTVKSVGMIAGGTGITPMLQVIRAIMKDPDDHTVCHLLFANQTEKDILLRPELEELRNEHSARFKLWYTVDRAPEAWDYSQGFVNEEMIRDHLPPPEEEPLVLMCGPPPMIQYACLPNLERVGHPKERCFAF,seq_80288fc9ed1c9769,nadph +fold1_MD_idx000891,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,STPAITLENPDIKYPLRLIDKEVVNHDTRRFRFALPSPEHILGLPVGQHIYLSARIDGNLVIAPYTPVSSDDDKGFVDLVIKVYFKDTHPKFPAGGKMSQYLESMKIGDTIEFRGPNGLLVYQGKGKFAIRPDKKSSPVIKTVKSVGMIAGGTGITPMLQVIRAIMKDPDDHTVCHLLFANQTEKDILLRPELEELRNEHSARFKLWYTVDRAPEAWDYSQGFVNEEMIRDHLPPPEEEPLVLMCGPPPMIQYACLPNLERVGHPKERCFAF,seq_212ec042baece411,nadph +fold1_WT_idx000893,test,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O,MNSKQQTVRLSDGHFIPVLGFGTYAPREVPKSKALEATKIAIDAGFRHIDSAAVYQNEKEVGLAIRSKIADGTVKREDIFYTSKVWCTFNHPERVQVCLEQSLKQLQLEYVDLYLIHFPMALKPEEDLKAKDENEKLLFDVVDICDTWKAMEKCKDAGLAKSIGVSNFNRRQLEKILNKPGLKHRPVCNQVECHPYLNQRKLLDFCKSKDIVLVAYSALGSHRETRCVDKSLPVLLADPVLCAIAKKYNWTPALIALRYQLERGVVVLAKSFTEKRIKENMQVFEFQLTSEDMKVLDGLNKNIRYMSGSRFQGHPDFPFLDEY,seq_9beffca0770cef69,nadph +fold1_WT_idx000895,test,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,MDSKHQCVKLNDGHFMPVLGFGTYAPPEVPRSKALEVTKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSTFHRPELVRPALENSLKKAQLDYVDLYLIHSPMSLKPGEELSPTDENGKVIFDIVDLCTTWEAMEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNRSKLLDFCKSKDIVLVAYSALGSQRDKRWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTAEDMKAIDGLDRNLHYFNSDSFASHPNYPYSDEY,seq_b2bd51a004a23e53,nadph +fold1_WT_idx000901,test,OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,MAPLKLNSRNLSQIAAAGGALVKIPTYQRGRAVKEGIVHIGVGGFHRAHLAVYIDQLMQKHGVNDYAICGVGLQPFDSAMRDALASQDHLYTLIERSAKGSFAHVIGSINSYLFAPDNREAVIAKMAHPDTKIVSLTITESGYYYNENTHELQSEHPDIQFDLDPANEKAPRTTFGFLYAGLTRRYQQGLKPFTVMSCDNMQKNGSITRHMLESFARLRNPEVAEWIAEEGAFPNAMVDRITPQTSETDKTALAEKFGIVDSWPVVTEPFTQWVIEDQFSDGRPPFEKVGVQVVKDVHAVEQFEKHKLRLLNGSHSALGYPGQLAGFQYVHEVMANPLFRKFVWQMMQEEVKPLLPEIPGVDIDEYCNTLIERFTNPTIMDQLPRICLNASGKIPQFIMPSIAEAIWETGPFRRLCFVAAAWFHYIKGVDDRGKPFEVVDPMREELQAKARAGGNDPSELLSIKSLFGDDLRNDERFLREITTAMNDIARDGIMKTLPKYIN,seq_5d5d4ab60198ecc5,nadph +fold1_MD_idx000903,test,O=C1C(=O)c2ccccc2-c2ccccc21,MATGQKLMRAVRVFEFGGPEVLKLRSDIAVPIPKDHQVLIKVHACGVNPVETYIRSGTASRKPLLPYTPGSDVAGVIEAVGDNASAFKKGDRVFTSSTISGGYAEYALAADHTVYKLPEKLDFKQGAAIGIPYFTAYRALIHSACVKAGESVLVHGASGGVGLAACQIARAYGLKILGTAGTEEGQKIVLQNGAHEVFNHREVNYIDKIKKYVGEKGIDIIIEMLANVNLSKDLSLLSHGGRVIVVGSRGTIEINPRDTMAKESSIIGVTLFSSTKEEFQQYAAALQAGMEIGWLKPVIGSQYPLEKVAEAHENIIHGSGATGKMILLL,seq_5826c308e1d9020f,nadph +fold1_WT_idx000909,test,OC1OC[C@@H](O)[C@@H](O)[C@H]1O,MSSGRTVTLNTGYKIPQIGYGTWQAAPGEVGAGVFEALKVGYRHLDLAKVYGNQKEVGEGIKKALAEVPGLKREDIFITSKLWNNSHKPEDVEPALDDTLAELGLDYLDLYLIHWPVAFAPGADLFPKSEDGSEVQLNQNVSIVQTWKAMTELPKSKVRSVGVSNFTIEHLDAVIEATGVVPAVNQIERHPRLPNQPLIDYCAKKGIIITAYSAFGNNTKGLPLLVSSDEVKAVADNLSKKQGKTVTPAQVILAWSQIGGHTVIPKSVTKARIAENFQEVELDDEAIAALNKLGEKPQRFNIPYTYKPRWNINLFNTEEEKAAAHTAVIKL,seq_cf6fbd7b1749c690,nadph +fold1_WT_idx000916,test,O=C([O-])C[C@H](O)C(=O)[O-],MGLSTVYSPAGPRLVPAPLGRCRSAQPRRPRRAPLATVRCSVDATKQAQDGVATAVATEAPASRKECFGVFCTTYDLKAEDKTKSWRKLVNVAVSGAAGMISNHLLFKLASGEVFGQDQPIALKLLGSERSFQALEGVAMELEDSLYPLLREVSIGIDPYVVFQDVDWALLIGAKPRGPGMERAALLDINGQIFADQGKALNAVASRNDEVLVVGNPCNTNALICLKNAPNIPAKNFHALTRLDENRAKCQLALKAGVFYDKVSNVTIWGNHSTTQVPDFLNAKIDGRPVKEVIKDTKWLEEEFTLTVQKRGGVLIQKWGRSSAASTAVSIVDAIRSLVTPTPEGDWFSTGVYTTGNPYGIAEDIVFSMPCRSKGDGDYELASDVLMDDFLWERIKKSEAELLAEKKCVAHLTGEGNAFCDLPEDTMLPGEV,seq_5c080eb1e7732ab6,nadph +fold1_WT_idx000922,test,[Mg+2],MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKEAIAEKRASWRKATENGFKVGTYEELIPQADLVINLTPDKQHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG,seq_b11eb93d37392ca7,nadph +fold1_WT_idx000925,test,CC(=O)C(=O)[O-],MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKEAIAEKRASWRKATENGFKVGTYEELIPQADLVINLTPDKQHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG,seq_b11eb93d37392ca7,nadph +fold1_MD_idx000935,test,O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1,MLEQPYLDLAKKVLDEGHFKPDQTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV,seq_d385a1b49b0dc77c,nadph +fold1_WT_idx000938,test,O=C(O)C(=O)COP(=O)(O)O,MAKVSLEKDKIKFLLVEGVHQKALESLRAAGYTNIEFHKGALDDEQLKESIRDAHFIGLRSRTHLTEDVINAAEKLVAIGCFCIGTNQVDLDAAAKRGIPVFNAPFSNTRSVAELVIGELLLLLRGVPEANAKAHRGVWNKLAAGSFEARGKKLGIIGYGHIGTQLGILAESLGMYVYFYDIENKLPLGNATQVQHLSDLLNMSDVVSLHVPENPSTKNMMGAKEISLMKPGSLLINASRGTVVDIPALCDALASKHLAGAAIDVFPTEPATNSDPFTSPLCEFDNVLLTPHIGGSTQEAQENIGLEVAGKLIKYSDNGSTLSAVNFPEVSLPLHGGRRLMHIHENRPGVLTALNKIFAEQGVNIAAQYLQTSAQMGYVVIDIEADEDVAEKALQAMKAIPGTIRARLLY,seq_f8c3e6b7dcb3cb68,nadph +fold1_MD_idx000938,test,N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21,MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRDLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV,seq_45db598929480ea8,nadph +fold1_WT_idx000953,test,O=CCCC(=O)O,MPLVSLSFASSSSKAMALCSICPRIPLRFRPKPISPFLSKPQICLAYRVYSSLQSTTPSTRDELGTVSIGFLGMGIMGSPMAQNLIKAGCDVTVWNRTKSKCDPLVGLGAKYKSSPEEVTATCDLTFAMLADPESAIDVACGKNGAIFGISSGKGYVDVSTVDVASSILISKQIKDTGALFLEAPVSGSKKPAEDGQLIFLTAGDKPLYEKAAPFLDIMGKSKFYLGEVGNGAAMKLVVNMIMGSMMASFAEGILLSQKVGLDPNVLVEVVSQGAINAPMYSLKGPSMIKSVYPTAFPLKHQQKDMRLALGLAESVSQSTPIAAAANELYKVAKSYGLSDEDFSAVIEALKAAKSREA,seq_d4c8395d0bbab9cc,nadph +fold1_WT_idx000957,test,N.N.O=S(=O)(O)O,MADADLDKQVNTAGAWPIATGGYYSQHNSPLAQINKSNVKNVKAAWSFSTGVLNGHEGAPLVIGDMMYVHSAFPNNTYALNLNDPGKIVWQHKPKQDASTKAVMCCDVVDRGLAYGAGQIVKKQANGHLLALDAKTGKINWEVEVCDPKVGSTLTQAPFVAKDTVLMGCSGAELGVRGAVNAFDLKTGELKWRAFATGSDDSVRLAKDFNSANPHYGQFGLGTKTWEGDAWKIGGGTNWGWYAYDPKLNLFYYGSGNPAPWNETMRPGDNKWTMTIWGRDLDTGMAKWGYQKTPHDEWDFAGVNQMVLTDQPVNGKMTPLLSHIDRNGILYTLNRENGNLIVAEKVDPAVNVFKKVDLKTGTPVRDPEFATRMDHKGTNICPSAMGFHNQGVDSYDPESRTLYAGLNHICMDWEPFMLPYRAGQFFVGATLAMYPGPNGPTKKEMGQIRAFDLTTGKAKWTKWEKFAAWGGTLYTKGGLVWYATLDGYLKALDNKDGKELWNFKMPSGGIGSPMTYSFKGKQYIGSMYGVGGWPGVGLVFDLTDPSAGLGAVGAFRELQNHTQMGGGLMVFSL,seq_9dd8d0ac7809322a,nadph +fold1_MD_idx000957,test,[Mg+2],MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCNTLYQFYVNDGKLSLQLYQRSADIFLGVPFDIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV,seq_1a99834860590df9,nadph +fold1_MD_idx000960,test,N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21,MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIHDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV,seq_98a1fd7a2a50c872,nadph +fold1_WT_idx000963,test,O=O,MFLDTTPFRADEPYDVFIAGSGPIGATFAKLCVDANLRVCMVEIGAADSFTSKPMKGDPNAPRSVQFGPGQVPIPGYHKKNEIEYQKDIDRFVNVIKGALSTCSIPTSNNHIATLDPSVVSNSLDKPFISLGKNPAQNPFVNLGAEAVTRGVGGMSTHWTCATPEFFAPADFNAPHRERPKLSTDAAEDARIWKDLYAQAKEIIGTSTTEFDHSIRHNLVLRKYNDIFQKENVIREFSPLPLACHRLTDPDYVEWHATDRILEELFTDPVKRGRFTLLTNHRCTKLVFKHYRPGEENEVDYALVEDLLPHMQNPGNPASVKKIYARSYVVACGAVATAQVLANSHIPPDDVVIPFPGGEKGSGGGERDATIPTPLMPMLGKYITEQPMTFCQVVLDSSLMEVVRNPPWPGLDWWKEKVARHVEAFPNDPIPIPFRDPEPQVTIKFTEEHPWHVQIHRDAFSYGAVAENMDTRVIVDYRFFGYTEPQEANELVFQQHYRDAYDMPQPTFKFTMSQDDRARARRMMDDMCNIALKIGGYLPGSEPQFMTPGLALHLAGTTRCGLDTQKTVGNTHCKVHNFNNLYVGGNGVIETGFAANPTLTSICYAIRASNDIIAKFGRHRG,seq_127c07bcd2b3e3f6,4-oxonon-2-enal +fold1_WT_idx000964,test,OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,MFLDTTPFRADEPYDVFIAGSGPIGATFAKLCVDANLRVCMVEIGAADSFTSKPMKGDPNAPRSVQFGPGQVPIPGYHKKNEIEYQKDIDRFVNVIKGALSTCSIPTSNNHIATLDPSVVSNSLDKPFISLGKNPAQNPFVNLGAEAVTRGVGGMSTHWTCATPEFFAPADFNAPHRERPKLSTDAAEDARIWKDLYAQAKEIIGTSTTEFDHSIRHNLVLRKYNDIFQKENVIREFSPLPLACHRLTDPDYVEWHATDRILEELFTDPVKRGRFTLLTNHRCTKLVFKHYRPGEENEVDYALVEDLLPHMQNPGNPASVKKIYARSYVVACGAVATAQVLANSHIPPDDVVIPFPGGEKGSGGGERDATIPTPLMPMLGKYITEQPMTFCQVVLDSSLMEVVRNPPWPGLDWWKEKVARHVEAFPNDPIPIPFRDPEPQVTIKFTEEHPWHVQIHRDAFSYGAVAENMDTRVIVDYRFFGYTEPQEANELVFQQHYRDAYDMPQPTFKFTMSQDDRARARRMMDDMCNIALKIGGYLPGSEPQFMTPGLALHLAGTTRCGLDTQKTVGNTHCKVHNFNNLYVGGNGVIETGFAANPTLTSICYAIRASNDIIAKFGRHRG,seq_127c07bcd2b3e3f6,4-oxonon-2-enal +fold1_WT_idx000966,test,OCC1(O)OC[C@H](O)[C@@H](O)[C@@H]1O,MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ,seq_3898336aab26c3bd,menadione +fold1_WT_idx000983,test,C=CCc1ccc(O)c(OC)c1,MSKTQEFRPLTLPPKLSLSDFNEFIQDIIRIVGSENVEVISSKDQIVDGSYMKPTHTHDPHHVMDQDYFLASAIVAPRNVADVQSIVGLANKFSFPLWPISIGRNSGYGGAAPRVSGSVVLDMGKNMNRVLEVNVEGAYCVVEPGVTYHDLHNYLEANNLRDKLWLDVPDLGGGSVLGNAVERGVGYTPYGDHWMMHSGMEVVLANGELLRTGMGALPDPKRPETMGLKPEDQPWSKIAHLFPYGFGPYIDGLFSQSNMGIVTKIGIWLMPNPRGYQSYLITLPKDGDLKQAVDIIRPLRLGMALQNVPTIRHILLDAAVLGDKRSYSSRTEPLSDEELDKIAKQLNLGRWNFYGALYGPEPIRRVLWETIKDAFSAIPGVKFYFPEDTPENSVLRVRDKTMQGIPTYDELKWIDWLPNGAHLFFSPIAKVSGEDAMMQYAVTKKRCQEAGLDFIGTFTVGMREMHHIVCIVFNKKDLIQKRKVQWLMRTLIDDCAANGWGEYRTHLAFMDQIMETYNWNNSSFLRFNEVLKNAVDPNGIIAPGKSGVWPSQYSHVTWKL,seq_47aece6eef1af13f,menadione +fold1_MD_idx000990,test,N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21,MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAM,seq_12d51411c8665a38,menadione +fold1_WT_idx000990,test,OCc1cccc(F)c1,MSFGALRQLLLIACLALPSLAATNLPTADFDYVVVGAGNAGNVVAARLTEDPDVSVLVLEAGVSDENVLGAEAPLLAPGLVPNSIFDWNYTTTAQAGYNGRSIAYPRGRMLGGSSSVHYMVMMRGSTEDFDRYAAVTGDEGWNWDNIQQFVRKNEMVVPPADNHNTSGEFIPAVHGTNGSVSISLPGFPTPLDDRVLATTQEQSEEFFFNPDMGTGHPLGISWSIASVGNGQRSSSSTAYLRPAQSRPNLSVLINAQVTKLVNSGTTNGLPAFRCVEYAEQEGAPTTTVCAKKEVVLSAGSVGTPILLQLSGIGDENDLSSVGIDTIVNNPSVGRNLSDHLLLPAAFFVNSNQTFDNIFRDSSEFNVDLDQWTNTRTGPLTALIANHLAWLRLPSNSSIFQTFPDPAAGPNSAHWETIFSNQWFHPAIPRPDTGSFMSVTNALISPVARGDIKLATSNPFDKPLINPQYLSTEFDIFTMIQAVKSNLRFLSGQAWADFVIRPFDPRLRDPTDDAAIESYIRDNANTIFHPVGTASMSPRGASWGVVDPDLKVKGVDGLRIVDGSILPFAPNAHTQGPIYLVGKQGADLIKADQ,seq_1b50669e2732c1cb,menadione +fold1_MD_idx000995,test,N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21,MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAW,seq_5abb48f3ec72e03a,menadione +fold1_MD_idx001003,test,N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2,MLKREMNIADYDAELWQAMEQEKVRQEEHIELIASENYTSPRVMQAQGSQLTNKFAEGYPGKRYYGGCEYVDIVEQLAIDRAKELFGADYANVQPHSGSQANFAVYTALLEPGDTVLGMNLAHGGHLTHGSPVNFSGKLYNIVPYGIDATGHIDYADLEKQAKEHKPKMIIGGFSAYSGVVDWAKMREIADSIGAYLFVDMAHVAGLVAAGVYPNPVPHAHVVTTTTHKTLAGPRGGLILAKGGSEELYKKLNSAVFPGGQGGPLMHVIAGKAVALKEAMEPEFKTYQQQVAKNAKAMVEVFLERGYKVVSGGTDNHLFLVDLVDKNLTGKEADAALGRANITVNKNSVPNDPKSPFVTSGIRVGTPAITRRGFKEAEAKELAGWMCDVLDSINDEAVIERIKGKVLDICARYPVYA,seq_8371e1b1a93c737c,menadione +fold1_WT_idx001003,test,O=O,MSQNLFNVEDYRKLRQKRLPKMVYDYLEGGAEDEYGVKHNRDVFQQWRFKPKRLVDVSRRSLQAEVLGKRQSMPLLIGPTGLNGALWPKGDLALARAATKAGIPFVLSTASNMSIEDLARQCDGDLWFQLYVIHREIAQGMVLKALHTGYTTLVLTTDVAVNGYRERDLHNRFKIPMSYSAKVVLDGCLHPRWSLDFVRHGMPQLANFVSSQTSSLEMQAALMSRQMDASFNWEALRWLRDLWPHKLLVKGLLSAEDADRCIAEGADGVILSNHGGRQLDCAISPMEVLAQSVAKTGKPVLIDSGFRRGSDIVKALALGAEAVLLGRATLYGLAARGETGVDEVLTLLKADIDRTLAQIGCPDITSLSPDYLQNEGVTNTAPVDHLIGKGTHA,seq_78e02ddde56b7192,menadione +fold1_MD_idx001015,test,O=C(O)CCC(=O)C(=O)O,MTVNPITHYIGSFIDEFALSGITDAVVCPGSRSTPLAVLCAAHPDISVHVQIDERSAGFFALGLAKAKQRPVLLICTSGTAAANFYPAVVEAHYSRVPIIVLTADRPHELREVGAPQAINQHFLFGNFVKFFTDSALPEESPQMLRYIRTLASRAAGEAQKRPMGPVHVNVPLREPLMPDLSDEPFGRMRTGRHVSVKTGTQSVDRESLSDVAEMLAEAEKGMIVCGELHSDADKENIIALSKALQYPILADPLSNLRNGVHDKSTVIDAYDSFLKDDELKRKLRPDVVIRFGPMPVSKPVFLWLKDDPTIQQIVIDEDGGWRDPTQASAHMIHCNASVFAEEIMAGLTAATRSSEWLEKWQFVNGRFREHLQTISSEDVSFEGNLYRILQHLVPENSSLFVGNSMPIADVDTFFEKQDRPFRIYSNRGANGIDGVVSSAMGVCEGTKAPVTLVIGDLSFYHDLNGLLAAKKLGIPLTVILVNNDGGGIFSFLPQASEKTHFEDLFGTPTGLDFKHAAALYGGTYSCPASWDEFKTAYAPQADKPGLHLIEIKTDRQSRVQLHRDMLNEAVREVKKQWEL,seq_c2c565b17a547829,4-benzoylpyridine +fold1_WT_idx001020,test,COc1cccc(OC)c1O,MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDPHK,seq_d4ec02f77a900bb9,p-nitrobenzaldehyde +fold1_MD_idx001020,test,O=C(O)CCC(=O)C(=O)O,MTVNPITHYIGSFIDEFALSGITDAVVCPGSRSTPLAVLCAAHPDISVHVQIDERSAGFFALGLAKAKQRPVLLICTSGTAAANFYPAVVEAHYSRVPIIVLTADRPHELREVGAPQAINQHFLFGNFVKFFTDSALPEESPQMLRYIRTLASRAAGEAQKRPMGPVHVNVPLREPLMPDLSDEPFGRMRTGRHVSVKTGTQSVDRESLSDVAEMLAEAEKGMIVCGELHSDADKENIIALSKALQYPILADPLSNLRNGVHDKSTVIDAYDSFLKDDELKRKLRPDVVIRFGPMPVSKPVFLWLKDDPTIQQIVIDEDGGWRDPTQASAHMIHCNASVFAEEIMAGLTAATRSSEWLEKWQFVNGRFREHLQTISSEDVSFEGNLYRILQHLVPENSSLFVGNSMPIRDVDTFFEKQDRPFRIYSNRGANGIDGVVSSAMGVCEGTKAPVTLVIGDLSFYHDLNGLLAAKKLGIPLTVILVNNDGGGIFSFAPQASEKTHFEDLFGTPTGLDFKHAAALYGGTYSCPASWDEFKTAYAPQADKPGLHLIEIKTDRQSRVQLHRDMLNEAVREVKKQWEL,seq_a57cd17c297b4ce8,p-nitrobenzaldehyde +fold1_MD_idx001024,test,N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1O,MLNNAMSVVILAAGKGTRMYSDLPAVLHTLAGKAMVQHVIDAANELGAAHVHLVYGHGGDLLKQALKDDNLNWVLQAEQLGTGHAMQQAAPFFADDEDILMLYGDVPLISVETLQRLRDAKPQGGIGLLTVKLDDPTGYGRITRENGKVTGIVEHKDATDEQRQIQEINTGILIANGADMKRWLAKLTNNNAQGEYYITDIIALAYQEGREIVAVHPQRLSEVEGVNNRLQLSRLERVYQSEQAEKLLLAGVMLRDPARFDLRGTLTHGRDVEIDTNVIIEGNVTLGHRVKIGTGCVIKNSVIGDDCEISPYTVVEDANLAAACTIGPFARLRPGAELLEGAHVGNFVEMKKARLGKGSKAGHLTYLGDAEIGDNVNIGAGTITCNYDGANKFKTIIGDDVFVGSDTQLVAPVTVGKGATIAAGTTVTRNVGENALAISRVPQTQKEGWRRPVKKK,seq_e8f48a8d9f3b47d8,menadione +fold1_WT_idx001034,test,COc1cccc(OC)c1O,MDRRGFNRRVLLGGAAAATSLSIAPEVAGAAPAAKGITARTAPAGGEVRHLKMYAEKLADGQMGYGFEKGKASVPGPLIEVNEGDTLHIEFTNTMDVRASLHVHGLDYEISSDGTAMNKSDVEPGGTRTYTWRTHKPGRRDDGTWRPGSAGYWHYHDHVVGTEHGTGGIRNGLYGPVIVRRKGDVLPDATHTIVFNDMTINNRKPHTGPDFEATVGDRVEIVMITHGEYYHTFHMHGHRWADNRTGILTGPDDPSRVIDNKITGPADSFGFQIIAGEGVGAGAWMYHCHVQSHSDMGMVGLFLVKKPDGTIPGYEPHEHGGATAKSGESGEPTGGAAAHEHEH,seq_ba92f1c57620ba15,menadione +fold1_MD_idx001044,test,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MGLRTAKKRGLGGGGKWKREEGGGTRGRREVRPACFLQSGGRGDPGDVGGPAGNPGCSPHPRAATRPPPLPAHTPAHTPEWCGAASAEAAEPRRAGPHLCIPAPGLTKTPILEKVPRKMAAKTPSSEESGLPKLPVPPLQQTLATYLQCMRHLVSEEQFRKSQAIVQQFGAPGGLGETLQQKLLERQEKTANWVSEYWLNDMYLNNRLAPPVNSSPAVIFARQHFPGTDDQLRFAASLISGVLSYKALLDSHSIPTDCAKGQLSGQPLCMKQYYGLFSSYRLPGHTQDTLVAQNSSIMPEPEHVIVACCNQFFVLDVVINFRRLSEGDLFTQLRKIVKMASNEDERLPPIGLLTSDGRSEWAEARTVLVKDSTNRDSLDMIERCICLVCLDAPGGVELSDTHRALQLLHGGGYSKNGANRWYDKSLQFVVGRDGTCGVVCEHSPFDGIVLVQCTEHLLKHVTQSSRKLIRADSVSELPAPRRLRWKCSPEIQGHLASSAEKLQRIVKNLDFIVYKFDNYGKTFIKKQKCSPDAFIQVALQLAFYRLHRRLVPTYESASIRRFQEGRVDNIRSATPEALAFVRAVTDHKAAVPASEKLLLLKDAIRAQTAYTVMAITGMAIDNHLLALRELARAMCKELPEMFMDETYLMSNRFVLSTSQVPTTTEMFCCYGPVVPNGYGACYNPQPETILFCISSFHSCKETSSSKFAKAVEESLIDMRDLCSLLPPTESKPLATKEKATRPSQGHQP,seq_7a3e9f4141400f7c,menadiol +fold1_MD_idx001049,test,CC(=O)OP(=O)(O)O,MVTFLEKISERAKKLNKTIALPETEDIRTLQAAAKILERGIADIVLVGNEADIKALAGDLDLSKAKIVDPKTYEKKDEYINAFYELRKHKGITLENAAEIMSDYVYFAVMMAKLGEVDGVVSGAAHSSSDTLRPAVQIVKTAKGAALASAFFIISVPDCEYGSDGTFLFADSGMVEMPSVEDVANIAVISAKTFELLVQDVPKVAMLSYSTKGSAKSKLTEATIASTKLAQELAPDIAIDGELQVDAAIVPKVAASKAPGSPVAGKANVFIFPDLNCGNIAYKIAQRLAKAEAYGPITQGLAKPINDLSRGASDEDIVGAVAITCVQAAAQDK,seq_524f104a7fc45461,menadiol +fold1_WT_idx001050,test,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MGALDRRGFNRRVLLGGAAVATSLSLAPEARSDAGPAQAAPGGEVRRIKLYAERLADGQMGYGLEKGRATIPGPLIELNEGDTLHIEFENTMDVRASLHVHGLDYEVSSDGTTLNKSDVEPGGTRTYTWRTHAPGRRSDGTWRAGSAGYWHYHDHVVGTEHGTGGIRKGLYGPVIVRRKGDVLPDATHTIVFNDMLINNRPAHSGPNFEATVGDRVEFVMITHGEYYHTFHMHGHRWADNRTGMLTGPDDPSQVVDNKIVGPADSFGFQVIAGEGVGAGAWMYHCHVQSHSDMGMVGLFLVKKTDGTIPGYEPHEHSGQRAEHHH,seq_661717595b895236,daunorubicin +fold1_MD_idx001055,test,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS,MVTFLEKISERAKKLNKTIALPETEDIRTLQAAAKILERGIADIVLVGNEADIKALAGDLDLSKAKIVDPKTYEKKDEYINAFYELRKHKGITLENAAEIMSDYVYFAVMMAKLGEVDGVVSGAAHSSSDTLRPAVQIVKTAKGAALASAFFIISVPDCEYGSDGTFLFADSGMVEMPSVEDVANIAVISAKTFELLVQDVPKVAMLSYSTKGSAKSKLTEATIASTKLAQELAPDIAIDGELQVDAAIVPKVAASKAPGSPVAGKANVFIFPDLNCGNIAYKIAQRLAKAEAYGPITQGLAKPINDLSQGCSDEDIVGAVAITCVQAAAQDK,seq_fb79a78832e76567,daunorubicin +fold1_WT_idx001064,test,COc1ccccc1O,MFPGARILATLTLALHLLHGAHAAIGPAGNMYIVNEDVSPDGFARSAVVARSVPATDPTPATASIPGVLVQGNKGDNFQLNVVNQLSDTTMLKTTSIHWHGFFQAGSSWADGPAFVTQCPVASGDSFLYNFNVPDQAGTFWYHSHLSTQYCDGLRGPFVVYDPSDPHLSLYDIDNADTVITLEDWYHIVAPQNAAIPTPDSTLINGKGRYAGGPTSPLAIINVESNKRYRFRLVSMSCDPNFTFSIDGHSLLVIEADAVNIVPITVDSIQIFAGQRYSFVLTANQAVDNYWIRANPNLGSTGFVGGINSAILRYAGATEDDPTTTSSTSTPLLETNLVPLENPGAPGPPVPGGADININLAMAFDFTTFELTINGVPFLPPTAPVLLQILSGASTAASLLPSGSIYELEANKVVEISMPALAVGGPHPFHLHGHTFDVIRSAGSTTYNFDTPARRDVVNTGTGANDNVTIRFVTDNPGPWFLHCHIDWHLEIGLAVVFAEDVTSISAPPAAWDDLCPIYNALSDNDKGGIVPS,seq_c79e408db43602ba,4-benzoylpyridine +fold1_MD_idx001070,test,CC(N)Cc1c[nH]c2ccccc12,MSTPSVHCLKPSPLHLPSGIPGSPGRQRRHTLPANEFRCLTPEDAAGVFEIEREAFISVSGNCPLNLDEVQHFLTLCPELSLGWFVEGRLVAFIIGSLWDEERLTQESLALHRPRGHSAHLHALAVHRSFRQQGKGSVLLWRYLHHVGAQPAVRRAVLMCEDALVPFFQRFGFHPAGPCAIVVGSLTFTEMHCSLRGHAALRRNSDR,seq_a61b404c8b397ca0,nadph +fold1_MD_idx001075,test,OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,MATDRLTRVHELRERLDETLSANRNEILALLSRIEGKGKGILQHHQVIAEFEEIPEESRQKLTDGAFGEVLRSTQEAIVLPPWVALAVRPRPGVWEYLRVNVHALVVEVLQPAEYLRFKEELVDGSSNGNFVLELDFEPFTASFPRPTLNKSIGNGVQFLNRHLSAKLFHDKESLHPLLEFLRLHSVKGKTLMLNDRIQNPDALQHVLRKAEEYLGTVPPETPYSAFEHKFQEIGLERGWGDNAERVLESIQLLLDLLEAPDPCTLETFLGRIPMVFNVVILSPHGYFAQDNVLGYPDTGGQVVYILDQVRALENEMLHRIKQQGLDIVPRILIITRLLPDAVGTTCGQRLEKVFGTEHSHILRVPFRTENGIVRKWISRFEVWPYLETYTEDVAHELAKELQGKPDLIVGNYSDGNIVASLLAHKLGVTQCTIAHALEKTKYPESDIYWKKLEERYHFSCQFTADLFAMNHTDFIITSTFQEIAGSKDTVGQYESHTAFTLPGLYRVVHGIDVFDPKFNIVSPGADQTIYFPHTETSRRLTSFHTEIEELLYSSVENEEHICVLKDRSKPIIFTMARLDRVKNITGLVEWYGKNAKLRELVNLVVVAGDRRKESKDLEEKAEMKKMYSLIETYKLNGQFRWISSQMNRVRNGELYRVIADTKGAFVQPAVYEAFGLTVVEAMTCGLPTFATCNGGPAEIIVHGKSGFHIDPYHGDRAADLLVEFFEKVKVDPSHWDKISQAGLQRIEEKYTWQIYSQRLLTLTGVYGFWKHVSNLDRRESRRYLEMFYALKYRKLAESVPLAVE,seq_2588eb7bc5ee521b,nadp+ +fold1_MD_idx001079,test,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O,MKDTIVLYPNLGRGHLVSMVELGKLILTHHPSLSITILILTPPTTPSTTTTTLACDSNAQYIATVTATTPSITFHRVPLAALPFNTPFLPPHLLSLELTRHSTQNIAVALQTLAKASNLKAIVIAFMNFNDPKALTENLNNNVPTYFYYTSGASTLALLLYYPTIHPTLIEKKDTDQPLQIQIPGLSTITADDFPNECKDPLSYACQVFLQIAETMMGGAGIIVNTFEAIEEEAIRALSEDATVPPPLFCVGPVISAPYGEEDKGCLSWLNLQPSQSVVLLCFGSMGRFSRAQLKEIAIGLEKSEQRFLWVVRTELGGADDSAEELSLDELLPEGFLERTKEKGMVVRDWAPQAAILSHDSVGGFVTHCGWNSVLEAVCEGVPMVAWPLYAEQKMNRMVMVKEMKVALAVNENKDGFVSSTELGDRVRELMESDKGKEIRQRIFKMKMSAAEAMAEGGTSRASLDKLAKLWKQS,seq_e9b168235d87f1eb,sinapoyl aldehyde +fold1_WT_idx001086,test,COc1ccccc1O,MNTDRRTLLKLTAGLLLSPLARGQASFPEPPVLKSREGLLEVRLKAAPTPVTVAGREARLWTYGGSFPGPTLRVRPGDTVRLELENLLPESTNLHWHGLPISPKVDDPFLEIPPRETWSYVFTVPQDLAGTFWYHPHLHGRVAPQLFAGLAGAIVVESPVDGIPELREAEEHLLVLKDLELASGRPAAHTPMDWINGKEGNLLLVNGASRPTLRASKATLRLRLLNASNARYYRLQLEGHPLYLIASDGGFLEEPYEVPELLLAPGERAEVLVRFQKEGAFRLLALPYDRGVHMMGGMEHMGHGGMAMGTSQRPQTLLTLVAPPRPKPLPLPKALAKLPALSPNQARVTRRITFTEDMMAGRFFINGKTFDHRRVDFRGRVGDLEVWELENQGDMDHPFHLHTHPFQVLSVNGKAFPYRALKDVVNLKAKEVVRLLVPLKDLPGKTVFHCHIVEHEDRGMMGVLEVG,seq_9801682ac5a3d480,coniferaldehyde +fold1_WT_idx001092,test,COc1ccccc1O,MAKFQSLLTFITLSLVASVYASIGPVADLTISNGAVSPDGFSRQAILVNDVFPSPLITGNKGDRFQLNVIDNMTNHTMLKSTSIHWHGFFQHGTNWADGPAFVNQCPISTGHAFLYDFQVPDQAGTFWYHSHLSTQYCDGLRGPIVVYDPQDPHKSLYDVDDDSTVITLADWYHLAAKVGPAVPTADATLINGLGRSISTLNADLAVITVTKGKRYRFRLVSLSCDPNHTFSIDGHSLTVIEADSVNLKPQTVDSIQIFAAQRYSFVLNADQDVDNYWIRALPNSGTRNFDGGVNSAILRYDGAAPVEPTTTQTPSTQPLVESALTTLEGTAAPGNPTPGGVDLALNMAFGFAGGRFTINGASFTPPTVPVLLQILSGAQSAQDLLPSGSVYSLPANADIEISLPATSAAPGFPHPFHLHGHTFAVVRSAGSSTYNYANPVYRDVVSTGSPGDNVTIRFRTDNPGPWFLHCHIDFHLEAGFAVVMAEDIPDVAATNPVPQAWSDLCPTYDALSPDDQ,seq_5073d096b2f45ab8,nadph +fold1_WT_idx001096,test,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MQRRDFLKLTAAVGMASALPLWSRAVFAASRPALPIPSLLAADARNRIALRIQAGKTRFGALNATTWGYNGSLLGPALQLTQGKTVTVDITNQLAEETTLHRHGLEVPGEVDGGPQGVIAPGATRTVSFTPTQRAATCWFHPHQHGSTGRQVAMGLAGLVLIEDEESGRLLLPKQWGIDDVPVIVQDKKFTAAGEIDYQLDVMSAAVGWFGDTLLTNGALYPEHAAPRGWLRLRLLNGCNARSLNFATSDKRPLYVVASDGGLLAEPVKVDELPVLMGERFEVLVDTSDGKPFDLVTLPVSQMGMAVAPFDKPQPVLRVQPLVIPASGKLLDTLAALPALPSLTGLTQRQLQLSMDPMLDRMGLQALMEKYGDQAMAGMDHGMMGHGDMSDMGNMHHGDMSMNHGSGMEHGMSSGKGFDFHNANRINGKAFDMNEPMFAAARGQYERWVISGKGDMMLHPFHIHGTQFRILSENGKPPAAHRRGWKDTVRVEGDVSEVLVKFDHPAPKEFAYMAHCHLLEHEDTGMMLGFTV,seq_53a272abef2ad6ff,nadph +fold1_MD_idx001101,test,OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,MENGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYGEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMYEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGMSTVPEVIVARHCGLRVFGFSLITNAVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLPDKAS,seq_67a58d2fe5ec4952,nadph +fold1_WT_idx001104,test,[Cu+2],MTGITRRRLLSLGAGAAFLTAIRPFDSIAQDAHMGHGAASSATATAGRPLPLPPLIEPDASGVVKLKVQTGRHSFEEGSEAASAGINGAYLGPLVRLKNGETVTLSVENGMDEETTLHWHGLFVPSVLDGGPHNLIEAGAEWKPKVTVNQPASFNWFHPHLHGNTARQAHMGIAGLMVVTDGKDAERGLPEDYGVDDIPLVLQDRRVIEGDKVYQPDIMDLMHGFRGDKLIVNGVVSPEARVPVSIVRLRILNGANARNFHVRLSDNRPLLVIASDGGFIGKPEAVERLTISPGERYEVLVDFSKGEAADLLTYGDDSGGDDLHLMRFVVDSTLRGKITAVPDRLDGPDAADEKLSVKRRSFFFDERMAENMKLMMAKPPVDPHAGHNMGNMDMSSMSGAMDHDMHGARTSADAGPALEALTSGVEMAIAGKPFDMDRIDVEAKLGSWEIWDLTTKEMPHPFHIHGASFRILSLNGKAPPAHQSGWKDTALINGKAEILVHFDREGAKSHPFMFHCHVLEHEDVGMMAQFVTV,seq_74161baf5c307262,d-glucuronate +fold1_MD_idx001111,test,OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,MENGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYGEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMYEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGASTVPEVIVARHCGLRVFGFSLITNKVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLPDKAS,seq_1ee0efa28db60bd6,glyceraldehyde +fold1_WT_idx001114,test,COc1cccc(OC)c1O,MPDIFQQEARGWLRCGAPPFAGAVAGLTTKHGGESKGPFASLNMGLHVGDDRTDVVNNRRRLAEWLAFPLERWVCCEQVHGADIQKVTKSDRGNGAQDFATAVLGVDGLYTDEAGVLLALCFADCVPIYFVAPSAGLVGLAHAGWRGTAGGIAGHMVRLWQTREHIAPSDIYVAIGPAIGPCCYTVDDRVVDSLRPTLPPESPLPWRETSPGQYALDLKEANRLQLLAAGVPNSHIYVSERCTSCEEALFFSHRRDRGTTGRMLAFIGRREEWT,seq_76721cb176f2a6c7,glyceraldehyde +fold1_WT_idx001124,test,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MPDIFQQEARGWLRCGAPPFAGAVAGLTTKHGGESKGPFASLNMGLHVGDDRTVVVANRGRLAQWLSFPLERWVCCEQVHGADIRKVTKNERGNGAQDFATAVPGVDGLYTDEAEVLLALCFADCVPIYFVAPSAGLVGLAHAGWRGTAGGIAGHMVRLWQTREHIAPSDIYVAIGPAIGPCCYTVDDRVVDSLRPTLPPESPLPWRETSPGQYALDLKEANRLQLIAAGVPNSHIYVSERCTSCEEALFFSHRRDRGTTGRMLAFIGRREETA,seq_45dabf47757017c6,nadph +fold1_WT_idx001127,test,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MDRRKFIKTSLFSALGFSVGGLSLLSCGGGGTTGSSSGQGSGTLSKQSLNIPGYFLFPDGQRVSITAKWTTLEVIPGKSTDMLVYEIDNEYNPVIFLRKGQTFSADFVNNSGEDSIIHWHGFRAPWKSDGHPYYAVKDGETYSYPDFTIIDRSGTYFYHPHPHGRTGYQVYYGLAGMIIIEDEDEDNLKQALDLEYGVIDIPLIIQDKTFDSSGQLVYNPMGHMGFWGDTILVNLTPNPYMDVERKIYRFRILNGSNARPYRLALLRGNQRMRFWVIGVEGGLLDTPKEVNEILVAPGERIDILVDFRDASVNDVIKLYNFPHNLIGMGMIGMRMGMGMERGMGMGNGMNMDMGMADNSEFEVMEFRVTKDSAYDKSIPQRLSEVTPINTDGAQVQRITLGMRRMVFTINGETWEDGYANPQDINNPKVLFEQNNGDVVIIEYVNNTGMYHPMHIHGFQFQVLERSLGPLRATDLGWKDTVIVAPMETVRIAVDMSHPYNEHQIYLLHCHILEHHDEGMMVNYRVNA,seq_b3bbdfaff6172a8d,nadph +fold1_MD_idx001130,test,O=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O,MKPYQRQFIEFALNKQVLKFGEFTLKSGRKSPYFFNAGLFNTGRDLALLGRFYAEALVDSGIEFDLLFGPAYKGIPIATTTAVALAEHHDKDLPYCFNRKEAQDHGEGGSLVGSALQGRVMLVDDVITAGTAIRESMEIIQAHGATLAGVLISLDRQERGRGEISAIQEVERDYGCKVISIITLKDLIAYLEEKPDMAEHLAAVRAYREEFGV,seq_ee76e90ee95a2887,nadph +fold1_WT_idx001133,test,Nc1c(N=Nc2ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc2)c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3)c([O-])c12.[Na+].[Na+].[Na+].[Na+],MNLEKFVDELPIPEVAEPVKKNPRQTYYEIAMEEVFLKVHSDLPPTKLWTYNGGLPGPTIKANRNEKVKVKWMNKLPLKHFLPVDHTIHAGHHDEPEVKTVVHLHGGVTPASSDGYPEAWFSRDFEATGPFFEREVYEYPNHQQACTLWYHDHAMALTRLNVYAGLAGFYLISDAFEKSLELPKDEYDIPLMIMDRTFQEDGALFYPSRPNNTPEDSDLPDPSIVPFFCGETILVNGKVWPYLEVEPRKYRFRILNASNTRTYELHLDNDATILQIGSDGGFLPRPVHHQSFSIAPAERFDVIIDFSAYENQTIVLKNKAGCGQEVNPETDANIMQFKVTRPLKGRAAKTLRPIFKPLPPLRPSRADNERTLTLTGTQDKYGRPILLLDNQFWNDPVTENPRLGSVEVWNIVNPTRGTHPIHLHLVQFRVIDRRPFDTDIYQSTGEIVYTGPNEAPPLHEQGYKDTIQAHAGEVIRIIARFVPYSGRYVWHCHILEHEDYDMMRPMDIIQ,seq_9f736ea6ac7aea54,nadph +fold1_MD_idx001143,test,O=P([O-])([O-])OP(=O)([O-])[O-],MKPYQRQFIEFALNKQVLQFGEFTLKSGRKSPYFFNAGLFNTGRDLALLGRFYAEALVDSGIEFDLLFGPAYKGIPIATTTAVALAEHHDKDLPYCFNRKEAKDHGEGGSLVGSALQGRVMLVDDVITAGTAIRESMEIIQAHGATLAGVLISLDRQERGRGEISAIQEVERDYGCKVISIITLKDLIAYLEEKPDMAEHLAAVRAYREEFGV,seq_54ea437175428e6e,dihydroxyacetone +fold1_WT_idx001144,test,[Cu+2],MKLNRRDFVRLAAMSVFAQPVLAALPSVEEARRFRLELRPEQRNWIPQSEMPVDLWGLSDSQLTLRQGEPVEIEVVNQLPEPTTLHWHGLRIENAMDGVSGLTQEPIPPGGTFTYRFTPEDAGTFWAHSHHKTYEQLARGLYLPVVVEEKIASDTDQDILMVIDDWRVNNEGQLDSESLGSLHEWAHGGRLGNFLTINKEVQPSFTVKAGSRVRLRLLNTANARIFAVDLPEVPAWILAKDGQPLANLMQVTETVVMAPAERYDLILDIPRDAEGQLSVTMPTDRAPIEMAYLQVEGLHESERVQSPDPLPANPIEEISPDQIPDHKLVLDMTGGAMGSMTQAVYNGQQMSMQELIQHRQIWAFNGVANRPLDPLLEARSGELVEIEIINNTGWAHGMHLHGHHFKADLARYNPDLWHDTLLMDSGESSRIRFIAGKPGSWLLHCHMIEHQAAGMVSWIKVIG,seq_f68cedadb6c9fcc6,d-lactaldehyde +fold1_WT_idx001152,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MKVIVLGSSHGGYEAVEELLNLHPDAEIQWYEKGDFISFLSCGMQLYLEGKVKDVNSVRYMTGEKMESRGVNVFSNTEITAIQPKEHQVTVKDLVSGEERVENYDKLIISPGAVPFELDIPGKDLDNIYLMRGRQWAIKLKQKTVDPEVNNVVVIGSGYIGIEAAEAFAKAGKKVTVIDILDRPLGVYLDKEFTDVLTEEMEANNITIATGETVERYEGDGRVQKIVTDKNAYDADLVVVAVGVRPNTAWLKGTLELHPNGLIKTDEYMRTSEPDVFAVGDATLIKYNPADTEVNIALATNARKQGRFAVKNLEEPVKPFPGVQGSSGLAVFDYKFASTGINEVMAQKLGKETKAVTVVEDYLMDFNPDKQKAWFKLVYDPETTQILGAQLMSKADLTANINAISLAIQAKMTIEDLAYADFFFQPAFDKPWNIINTAALEAVKQER,seq_5cf7ce32499881c8,p-nitrobenzaldehyde +fold1_WT_idx001153,test,CC1=CC(=O)c2c(O)cccc2C1=O,MKVIVLGSSHGGYEAVEELLNLHPDAEIQWYEKGDFISFLSCGMQLYLEGKVKDVNSVRYMTGEKMESRGVNVFSNTEITAIQPKEHQVTVKDLVSGEERVENYDKLIISPGAVPFELDIPGKDLDNIYLMRGRQWAIKLKQKTVDPEVNNVVVIGSGYIGIEAAEAFAKAGKKVTVIDILDRPLGVYLDKEFTDVLTEEMEANNITIATGETVERYEGDGRVQKIVTDKNAYDADLVVVAVGVRPNTAWLKGTLELHPNGLIKTDEYMRTSEPDVFAVGDATLIKYNPADTEVNIALATNARKQGRFAVKNLEEPVKPFPGVQGSSGLAVFDYKFASTGINEVMAQKLGKETKAVTVVEDYLMDFNPDKQKAWFKLVYDPETTQILGAQLMSKADLTANINAISLAIQAKMTIEDLAYADFFFQPAFDKPWNIINTAALEAVKQER,seq_5cf7ce32499881c8,p-nitrobenzaldehyde +fold1_WT_idx001156,test,O=C1C(Cl)=C(Cl)C(=O)c2ccccc21,MKVIVLGSSHGGYEAVEELLNLHPDAEIQWYEKGDFISFLSCGMQLYLEGKVKDVNSVRYMTGEKMESRGVNVFSNTEITAIQPKEHQVTVKDLVSGEERVENYDKLIISPGAVPFELDIPGKDLDNIYLMRGRQWAIKLKQKTVDPEVNNVVVIGSGYIGIEAAEAFAKAGKKVTVIDILDRPLGVYLDKEFTDVLTEEMEANNITIATGETVERYEGDGRVQKIVTDKNAYDADLVVVAVGVRPNTAWLKGTLELHPNGLIKTDEYMRTSEPDVFAVGDATLIKYNPADTEVNIALATNARKQGRFAVKNLEEPVKPFPGVQGSSGLAVFDYKFASTGINEVMAQKLGKETKAVTVVEDYLMDFNPDKQKAWFKLVYDPETTQILGAQLMSKADLTANINAISLAIQAKMTIEDLAYADFFFQPAFDKPWNIINTAALEAVKQER,seq_5cf7ce32499881c8,p-nitrobenzaldehyde +fold1_WT_idx001165,test,OO,MSFKTLSALALALGAAVQFASAAVPLVQKRATCDDGRTTANAACCILFPILDDIQENLFDGAQCGEEVHESLRLTFHDAIGFSPTLGGGGADGSIIAFDTIETNFPANAGIDEIVSAQKPFVAKHNISAGDFIQFAGAVGVSNCPGGVRIPFFLGRPDAVAASPDHLVPEPFDSVDSILARMGDAGFSPVEVVWLLASHSIAAADKVDPSIPGTPFDSTPGVFDSQFFIETQLKGRLFPGTADNKGEAQSPLQGEIRLQSDHLLARDPQTACEWQSMVNNQPKIQNRFAATMSKMALLGQDKTKLIDCSDVIPTPPALVGAAHLPAGFSLSDVEQACAATPFPALTADPGPVTSVPPVPGS,seq_af89ce6ba7fbdc46,16-ketoestrone +fold1_WT_idx001179,test,OO,MNPSLNAFRPGRLLVAASLTASLLSLSVQAATLTRDNGAPVGDNQNSQTAGPNGSVLLQDVQLLQKLQRFDRERIPERVVHARGTGAHGEFVASADISDLSMAKVFRKGEKTPVFVRFSAVVHGNHSPETLRDPRGFATKFYTADGNWDLVGNNFPTFFIRDAIKFPDMVHAFKPDPRSNLDDDSRRFDFFSHVPEATRTLTLLYSNEGTPASYREMDGNSVHAYKLVNARGEVHYVKFHWKSLQGQKNLDPKQVAEVQGRDYSHMTNDLVSAIRKGDFPKWDLYIQVLKPEDLAKFDFDPLDATKIWPGIPERKIGQMVLNRNVDNFFQETEQVAMAPSNLVPGIEPSEDRLLQGRLFAYADTQMYRVGANGLGLPVNRPRSEVNTVNQDGALNAGHSTSGVNYQPSRLDPREEQASARYVRTPLSGTTQQAKIQREQNFKQTGELFRSYGKKDQADLIASLGGALAITDDESKYIMLSYFYKADSDYGTGLAKVAGADLQRVRQLAAKLQD,seq_9746bdb7103dc229,1-butanol +fold1_WT_idx001194,test,OO,MKTQTKVMGGHVLLTVFTLCMLCSAVRAQLSPDIYAKSCPNLLQIVRDQVKIALKAEIRMAASLIRLHFHDCFVNGCDASVLLDGTNSEKLAIPNVNSVRGFEVIDTIKAAVENACPGVVSCADILTLAARDSVYLSGGPQWRVALGRKDGLVANQSSANNLPSPFEPLDAIIAKFAAVGLNVTDVVALSGAHTFGQAKCDLFSNRLFNFTGAGTPDSTLETTLLSDLQTVCPIGGNGNKTAPLDRNSTDAFDNNYFKNLLEGKGLLSSDQILFSSDLAVNTTKRLVEAYSRSQYLFFRDFTCSMIRMGSLVNGASGEVRTNCRVIN,seq_7b7d228555700108,nad+ +fold1_WT_idx001200,test,O=N[O-],QLNATFYSGTCPNASAIVRSTIQQAFQSDTRIGASLIRLHFHDCFVDGCDASILLDDSGSIQSEKNAGPNANSARGFNVVDNIKTALENTCPGVVSCSDILALASEASVSLTGGPSWTVLLGRRDSLTANLAGANSAIPSPFEGLSNITSKFSAVGLNTNDLVALSGAHTFGRARCGVFNNRLFNFSGTNGPDPTLNSTLLSSLQQLCPQNGSASTITNLDLSTPDAFDNNYFANLQSNNGLLQSDQELFSTLGSATIAVVTSFASNQTLFFQAFAQSMINMGNISPLTGSNGEIRLDCKKVDGS,seq_dfeac7cf46ca6575,imp +fold1_MD_idx001201,test,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MSKAIKYYYDFLSQPSRALWIAMKLGKTPFEDCPVALRKQEQLTDEYRSINRFQKVPAIVDGKFQLGESVSIVRYLADKGVFSEQLYPKTLEERARVDEFLEWQHFNVRLVCSLFFRQVWLLPAKGLAPAPKPEAVKKLIKDVESNLGLLERLWLEKDFLVGDKLTVADIFGSSEINQMKLCQYNVNEKQFPKVAKWMERVRDATNPYYDEAHSFVYKTSQQAVKAKN,seq_5bedb68d70ce23e2,imp +fold1_WT_idx001204,test,N[C@@H](CO)Cc1ccc(O)cc1,MHSPSSTSFTWILITLGCLAFYASLSDAQLTPTFYDTSCPNVSNIVRDIIINELRSDPRITASILRLHFHDCFVNGCDASILLDNTTSFLTEKDALGNANSARGFPTVDRIKAAVERACPRTVSCADVLTIAAQQSVNLAGGPSWRVPLGRRDSLQAFLDLANANLPAPFFTLPQLKDAFAKVGLDRPSDLVALSGGHTFGKNQCRFIMDRLYNFSNTGLPDPTLNTTYLQTLRQQCPLNGNQSVLVDFDLRTPTVFDNKYYVNLKEQKGLIQSDQELFSSPNATDTIPLVRSFADGTQKFFNAFVEAMNRMGNITPLTGTQGEIRLNCRVVNSNSLLHDIVEVVDFVSSM,seq_4e67c46c174a689f,h2o +fold1_WT_idx001209,test,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MVSQETIKHVKDLIAENEIFVASKTYCPYCHAALNTLFEKLKVPRSKVLVLQLNDMKEGADIQAALYEINGQRTVPNIYINGKHIGGNDDLQELRETGELEELLEPILAN,seq_3d0e8781df5bb576,3-acetylpyridine-adenine dinucleotide +fold1_MD_idx001211,test,C=C(C)CCOP(=O)(O)OP(=O)(O)O,MEAKIDELINNDPVWSSQNESLISKPYNHILLKPGKNFRLNLIVQINRVMNLPKDQLAIVSQIVELLHNSSLLIDDIEDNAPLRRGQTTSHLIFGVPSTINTANYMAFRAMQLVSQLTTKEPLYHNLITIFNEELINLARGQGLDIYWRDFLPEIIPTQEMYLNMVMNKTGGLFRLTLRLMEALSPSSHHGHSLVPFINLLGIIYQIRDDYLNLKDFQMSSEKGFAEDITEGKLSFPIVHALNFTKTKGQTEQHNEILRILLLRTSDKDIKLKLIQILEFDTNSLAYTKNFINQLVNMIKNDNENKYLPDLASHSDTATNLHDELLYIIDHLSEL,seq_90cfd47f3e3befe8,nad+ +fold1_WT_idx001221,test,O=O,MPVDKNLRDLEPGIHTDLEGRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQHQTSELWLKLLAHELRAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVLETLTPSEYMGFRDVLGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAGQARLREVLEAPSLYEEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPVFERIYENTDRYWREYSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTGGSSGVGFLQQALALTFFPELFDVRTSVGVDNRPPQGSADAGKR,seq_3110aed126d649f5,tropinone +fold1_MD_idx001222,test,C=C(C)CCOP(=O)(O)OP(=O)(O)O,MMLSATQPLSEKLPAHGCRHVAIIMDGNGRWAKKQGKIRAFGHKAGAKSVRRAVSFAANNGIEALTLYAFSSENWNAPAQEVSALMELFVWALDSEVKSLHRHNVRLRIIGDTSRFNSRLQERIRKSEALTAGNTGLTLNIAANYGGRWDIVQGVRQLAEKVQQGNLQPDQIDEEMLNQHVCMHELAPVDLVIRTGGEHRISNFLLWQIAYAELYFTDVLWPDFDEQDFEGALNAFANRERRFGGTEPGDETA,seq_2b14b82a8c20aca8,nadph +fold1_WT_idx001222,test,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MPVDKNLRDLEPGIHTDLEGRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQHQTSELWLKLLAHELRAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVLETLTPSEYMGFRDVLGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAGQARLREVLEAPSLYEEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPVFERIYENTDRYWREYSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTGGSSGVGFLQQALALTFFPELFDVRTSVGVDNRPPQGSADAGKR,seq_3110aed126d649f5,nadph +fold1_WT_idx001227,test,Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1,MFSAGHKIKGTVVLMPKNELEVNPDGSAVDNLNAFLGRSVSLQLISATKADAHGKGKVGKDTFLEGINTSLPTLGAGESAFNIHFEWDGSMGIPGAFYIKNYMQVEFFLKSLTLEAISNQGTIRFVCNSWVYNTKLYKSVRIFFANHTYVPSETPAPLVSYREEELKSLRGNGTGERKEYDRIYDYDVYNDLGNPDKSEKLARPVLGGSSTFPYPRRGRTGRGPTVTDPNTEKQGEVFYVPRDENLGHLKSKDALEIGTKSLSQIVQPAFESAFDLKSTPIEFHSFQDVHDLYEGGIKLPRDVISTIIPLPVIKELYRTDGQHILKFPQPHVVQVSQSAWMTDEEFAREMIAGVNPCVIRGLEEFPPKSNLDPAIYGDQSSKITADSLDLDGYTMDEALGSRRLFMLDYHDIFMPYVRQINQLNSAKTYATRTILFLREDGTLKPVAIELSLPHSAGDLSAAVSQVVLPAKEGVESTIWLLAKAYVIVNDSCYHQLMSHWLNTHAAMEPFVIATHRHLSVLHPIYKLLTPHYRNNMNINALARQSLINANGIIETTFLPSKYSVEMSSAVYKNWVFTDQALPADLIKRGVAIKDPSTPHGVRLLIEDYPYAADGLEIWAAIKTWVQEYVPLYYARDDDVKNDSELQHWWKEAVEKGHGDLKDKPWWPKLQTLEDLVEVCLIIIWIASALHAAVNFGQYPYGGLIMNRPTASRRLLPEKGTPEYEEMINNHEKAYLRTITSKLPTLISLSVIEILSTHASDEVYLGQRDNPHWTSDSKALQAFQKFGNKLKEIEEKLVRRNNDPSLQGNRLGPVQLPYTLLYPSSEEGLTFRGIPNSISI,seq_07f06fe435587bbd,epitestosterone +fold1_WT_idx001235,test,O=[N+]([O-])c1ccc(O)c(O)c1,MKKGVLRPGHIQLRVLNLESALAHYRDLLGLIEVDRDDFGRVYLKAWTEVDKFSLVLREADEPGMDFMGFKVVDEDALRQLERDLMAYGCAVEQLPAGELNSCGRRVRFQAPSGHHFELYADKEYTGKWGVNEVNPEAWPRDLKGMAAVRFDHALMYGDELPATYDLFTKVLGFYLAEQVLDENGTRVAQFLSLSTKAHDVAFIHHPEKGRLHHVSFHLETWEDVLRAADLISMTDTSIDIGPTRHGLTHGKTIYFFDPSGNRNEVFCGGDYNYPDHKPVTWTTDQLGKAIFYHDRILNERFMTVLT,seq_d65afb3956cd8553,nadp+ +fold1_MD_idx001244,test,[S-2],MASRIAKDVTELIGNTPLVYLNNVAEGCVGRVAAKLEMMEPCSSVKDRIGFSMISDAEKKGLIKPGESVLIEPTSGNTGVGLAFTAAAKGYKLIITMPASMSTERRIILLAFGVELVLTDPAKGMKGAIAKAEEILAKTPNGYMLQQFENPANPKIHYETTGPEIWKGTGGKIDGFVSGIGTGGAITGAGKYLKEQNANVKLYGVEPVESAILSGGKPGPHKIQGIGAGFIPSVLNVDLIDEVVQVSSDESIDMARQLALKEGLLVGISSGAAAAAAIKLAQRPENAGKLFVAIFPSFGERYLSTVLFDATRKEAEAMTFEA,seq_6035b73d1e58eb44,"17alpha,21-dihydroxy-5beta-pregnane-3,11,20-trione" +fold1_MD_idx001246,test,[S-2],MASRIAKDVTELIGNTPLVYLNNVAEGCVGRVAAKLEMMEPCSSVKDRIGFSMISDAEKKGLIKPGESVLIEPTAGNTGVGLAFTAAAKGYKLIITMPASMSTERRIILLAFGVELVLTDPAKGMKGAIAKAEEILAKTPNGYMLQQFENPANPKIHYETTGPEIWKGTGGKIDGFVSGIGTGGTITGAGKYLKEQNANVKLYGVEPVESAILSGGKPGPHKIQGIGAGFIPSVLNVDLIDEVVQVSSDESIDMARQLALKEGLLVGISSGAAAAAAIKLAQRPENAGKLFVAIFPSFGERYLSTVLFDATRKEAEAMTFEA,seq_61657e48ff819068,"5beta-androstane-3,17-dione" +fold1_WT_idx001246,test,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,MKTLCTHSLPKEKMPYLLRSGEGERYLFGRQVATVMANGRSTGDLFEIVLLSGGKGDAFPLHVHKDTHEGILVLDGKLELTLDGERYLLISGDYANIPAGTPHSYRMQSHRTRLVSYTMKGNVAHLYSVIGNPYDHAEHPPYASEEVSNERFAEAAAVADIVFLDEAKPACSAKLAELTELPDGAVPYVLESGEGDRLLTGDQLHRIVAAQKNTDGQFIVVSSEGPKGDRIVDHYHEYHTETFYCLEGQMTMWTDGQEIQLNPGDFLHVPANTVHSYRLDSHYTKMVGVLVPGLFEPFFRTLGDPYEGHIFPCEPQALRFDRILQNIEALDLKVMKP,seq_849e49a0e64257c8,"5beta-androstane-3,17-dione" +fold1_MD_idx001247,test,[S-2],MASRIAKDVTELIGNTPLVYLNNVAEGCVGRVAAKLEMMEPCSSVKDRIGFSMISDAEKKGLIKPGESVLIEPTTGNTGVGLAFTAAAKGYKLIITMPASMSTERRIILLAFGVELVLTDPAKGMKGAIAKAEEILAKTPNGYMLQQFENPANPKIHYETTGPEIWKGTGGKIDGFVSGIGTGGTITGAGKYLKEQNANVKLYGVEPVESAILSGGKPGPHKIQGIGAGFIPSVLNVDLIDEVVQVSSDESIDMARQLALKEGLLVGISSGAAAAAAIKLAQRPENAGKLFVAIFPSFGERYLSTVLFDATRKEAEAMTFEA,seq_0a298c840759fd86,"5beta-androstane-3,17-dione" +fold1_WT_idx001249,test,CCCCC[C@@H](/C=C/C=C\CCCCCCCC(=O)O)OO,MGRYRIRVATGAWLFSGSYNRVQLWLVGTRGEAELELQLRPARGEEEEFDHDVAEDLGLLQFVRLRKHHWLVDDAWFCDRITVQGPGACAEVAFPCYRWVQGEDILSLPEGTARLPGDNALDMFQKHREKELKDRQQIYCWATWKEGLPLTIAADRKDDLPPNMRFHEEKRLDFEWTLKAGALEMALKRVYTLLSSWNCLEDFDQIFWGQKSALAEKVRQCWQDDELFSYQFLNGANPMLLRRSTSLPSRLVLPSGMEELQAQLEKELQNGSLFEADFILLDGIPANVIRGEKQYLAAPLVMLKMEPNGKLQPMVIQIQPPNPSSPTPTLFLPSDPPLAWLLAKSWVRNSDFQLHEIQYHLLNTHLVAEVIAVATMRCLPGLHPIFKFLIPHIRYTMEINTRARTQLISDGGIFDKAVSTGGGGHVQLLRRAAAQLTYCSLCPPDDLADRGLLGLPGALYAHDALRLWEIIARYVEGIVHLFYQRDDIVKGDPELQAWCREITEVGLCQAQDRGFPVSFQSQSQLCHFLTMCVFTCTAQHAAINQGQLDWYAWVPNAPCTMRMPPPTTKEDVTMATVMGSLPDVRQACLQMAISWHLSRRQPDMVPLGHHKEKYFSGPKPKAVLNQFRTDLEKLEKEITARNEQLDWPYEYLKPSCIENSVTI,seq_f2b7e56a5de014d4,3beta-hydroxyandrost-5-en-17-one +fold1_WT_idx001250,test,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-],MGLYRIRVSTGASLYAGSNNQVQLWLVGQHGEAALGKRLWPARGKETELKVEVPEYLGPLLFVKLRKRHLLKDDAWFCNWISVQGPGAGDEVRFPCYRWVEGNGVLSLPEGTGRTVGEDPQGLFQKHREEELEERRKLYRWGNWKDGLILNMAGAKLYDLPVDERFLEDKRVDFEVSLAKGLADLAIKDSLNVLTCWKDLDDFNRIFWCGQSKLAERVRDSWKEDALFGYQFLNGANPVVLRRSAHLPARLVFPPGMEELQAQLEKELEGGTLFEADFSLLDGIKANVILCSQQHLAAPLVMLKLQPDGKLLPMVIQLQLPRTGSPPPPLFLPTDPPMAWLLAKCWVRSSDFQLHELQSHLLRGHLMAEVIVVATMRCLPSIHPIFKLIIPHLRYTLEINVRARTGLVSDMGIFDQIMSTGGGGHVQLLKQAGAFLTYSSFCPPDDLADRGLLGVKSSFYAQDALRLWEIIYRYVEGIVSLHYKTDVAVKDDPELQTWCREITEIGLQGAQDRGFPVSLQARDQVCHFVTMCIFTCTGQHASVHLGQLDWYSWVPNAPCTMRLPPPTTKDATLETVMATLPNFHQASLQMSITWQLGRRQPVMVAVGQHEEEYFSGPEPKAVLKKFREELAALDKEIEIRNAKLDMPYEYLRPSVVENSVAI,seq_89dc31319810b0d0,3beta-hydroxyandrost-5-en-17-one 3-sulfate +fold1_WT_idx001258,test,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MALSKISPTEGSRRILEDHHIDEDVGFALPHPLVELPDAYSPWVLVARNLPVLIENGQLREEVEKLPTLSTDGLRGHRLQRLAHLALGYITMAYVWNRGDDDVRKVLPRNIAVPYCELSEKLGLPPILSYADCVLANWKKKDPNGPMTYENMDILFSFPGGDCDKGFFLVSLLVEIAASPAIKAIPTVSSAVERQDLKALEKALHDIATSLEKAKEIFKRMRDFVDPDTFFHVLRIYLSGWKCSSKLPEGLLYEGVWDTPKMFSGGSAGQSSIFQSLDVLLGIKHEAGKESPAEFLQEMREYMPPAHRNFLFFLESAPPVREFVISRHNEDLTKAYNECVNGLVSVRKFHLAIVDTYIMKPSKKKPTDGDKSEEPSNVESRGTGGTNPMTFLRSVKDTTEKALLSWP,seq_8ff615cad7527de9,(1s)-(+)-camphorquinone +fold1_MD_idx001259,test,C=C(C)CCOP(=O)(O)OP(=O)(O)O,MTGLYELVWRVLHALLCLHRTLTSWLRVRFGTWNWIWRRCCRAASAAVLAPLGFTLRKPPAVGRNRRHHRHPRGGSCLAAAHHRMRWRADGRSLEKLPVHMGLVITEVEQEPSFSDIASLVVWCMAVGISYISVYDHQGIFKRNNSRLMDEILKQQQELLGLDCSKYSPEFANSNDKDDQVLNCHLAVKVLSPEDGKADIVRAAQDFCQLVAQKQKRPTDLDVDTLASLLSSNGCPDPDLVLKFGPVDSTLGFLPWHIRLTEIVSLPSHLNISYEDFFSALRQYAACEQHLGK,seq_af1a16da7820c063,"9,10-phenanthroquinone" +fold1_MD_idx001263,test,C=C(C)CCOP(=O)(O)OP(=O)(O)O,MNLEKINELTAQDMAGVNAAILEQLNSDVQLINQLGYYIVSGGGKRIRPMIAVLAARAVGYEGNAHVTIAALIEFIHTATLLHDDVVDESDMARGKATANAAFGNAASVLVGDFIYTRAFQMMTSLGSLKVLEVMSEAVNVIAEGEVLQLMNVNDPDITEENYMRVIYSKTARLFEAAAQCSGILAGCTPEEEKGLQDYGRYLGTAFQLIDDLLDYNADGEQLGKNVGDDLNEGKPTLPLLHAMHHGTPEQAQMIRTAIEQGNGRHLLEPVLEAMNACGSLEWTRQRAEEEADKAIAALQVLPDTPWREALIGLAHIAVQRDR,seq_d609aed395e196a0,4-nitroacetophenone +fold1_WT_idx001264,test,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MRYTPEVSLDEYGVSLQNGFLPHSPPLKTMESPYYWPWEHIVSDLPDHIRFRTIRQAVETLPVLSTSKLQGEPEWRRAYLLLAYLTHAYIWGGEKPKDVLPPAISSPFLEVSSHLELPPCATYAALNLWNYATSDPNADLTDPDLLSVTASFTGTKDEEWFLMISVALEAKGAQLIPLMLDTIHAVSIDDAQLACDSLLALSEGLKELRKLLERMYEKNRPSVFYHQLRPLLAGSKNMASAGLPNGVFYDIGDGQGQWHQYSGGSNAQSSLIQTFDIFLGVEHIATGGMKTNDAVQPRAKNGFMQEMRNYMPGPHRRFLEMLTRVSNVRAYALSHKANSPIRDAYNAAVMSLGVFRDSHIQIVTRYIIMAAKAKPPTNESTQVNLATSTTTHMRDKNEKLTGGIHGTGGTDLIPFLKQTRDTTKATASYD,seq_6e4df0e0c66560ac,4-nitroacetophenone +fold1_MD_idx001285,test,NCCCC(=O)O,MNSNKELMQRRSQAIPRGVGQIHPIFADRAENCRVWDVEGREYLDFAGGQAVLNTGHLHPKVVAAVEAQLKKLSHTCFQVLAYEPYLELCEIMNQKVPGDFAKKTLLVTTGSEAVENAVKIARAATKRSGTIAFSGAYHGRTHYTLALTGKVNPYSAGMGLMPGHVYRALYPCPLHGISEDDAIASIHRIFKNDAAPEDIAAIVIEPVQGEGGFYASSPAFMQRLRALCDEHGIMLIADEVQSGAGRTGTLFAMEQMGVAPDLTTFAKSIAGGFPLAGVTGRAEVMDAVAPGGLGGTYAGNPIACVAALEVLKVFEQENLLQKANDLGQKLKDGLLAIAEKHPEIGDVRGLGAMIAIELFEDGDHNKPDAKLTAEIVARARDKGLILLSCGPYYNVLRILVPLTIEDAQIRQGLEIISQCFDEAKQ,seq_9c31ffb26b9b0cf5,nadph +fold1_MD_idx001287,test,O=C([O-])CCC(=O)[O-],MNSNKELMQRRSQAIPRGVGQIHPIFADRAENCRVWDVEGREYLDFAGGIAVLNTGHLHPKVVAAVEAQLKKLSHTCFQVLAYEPYLELCEIMNQKVPGDFAKKTLLVTTGSEAVENAVKIARAATKRSGTIAFSGAYHGRTHYTLALTGKVNPYSAGMGLMPGHVYRALYPCPLHGISEDDAIASIHRIFKNDAAPEDIAAIVIEPVQGEGGFYASSPAFMQRLRALCDEHGIMLIADEAQSGAGRTGTLFAMEQMGVAPDLTTFAKSIAGGFPLAGVTGRAEVMDAVAPGGLGGTYAGNPIACVAALEVLKVFEQENLLQKANDLGQKLKDGLLAIAEKHPEIGDVRGLGAMIAIELFEDGDHNKPDAKLTAEIVARARDKGLILLSCGPYYNVLRILVPLTIEDAQIRQGLEIISQCFDEAKQ,seq_955c0ff3fd3dc4f5,nadph +fold1_WT_idx001289,test,CCCC[N+](=O)[O-],MHFPGHSSKKEESAQAALTKLNSWFPTTKNPVIISAPMYLIANGTLAAEVSKAGGIGFVAGGSDFRPGSSHLTALSTELASARSRLGLTDRPLTPLPGIGVGLILTHTISVPYVTDTVLPILIEHSPQAVWLFANDPDFEASSEPGAKGTAKQIIEALHASGFVVFFQVGTVKDARKAAADGADVIVAQGIDAGGHQLATGSGIVSLVPEVRDMLDREFKEREVVVVAAGGVADGRGVVGALGLGAEGVVLGTRFTVAVEASTPEFRRKVILETNDGGLNTVKSHFHDQINCNTIWHNVYDGRAVRNASYDDHAAGVPFEENHKKFKEAASSGDNSRAVTWSGTAVGLIKDQRPAGDIVRELREEAKERIKKIQAFAA,seq_71187de82e7fd6f7,nadph +fold1_MD_idx001293,test,O=C(O)CCC(=O)C(=O)O,MSSTHQLVSSMISSSSSTFLAPSNFNLRTRNACLPMAKRVNTCKCVATPQEKIEYKTKVSRNSNMSKLQAGYLFPEIARRRSAHLLKYPDAQVISLGIGDTTEPIPEVITSAMAKKAHELSTIEGYSGYGAEQGAKPLRAAIAKTFYGGLGIGDDDVFVSDGAKCDISRLQVMFGSNVTIAVQDPSYPAYVDSSVIMGQTGQFNTDVQKYGNIEYMRCTPENGFFPDLSTVGRTDIIFFCSPNNPTGAAATREQLTQLVEFAKKNGSIIVYDSAYAMYMSDDNPRSIFEIPGAEEVAMETASFSKYAGFTGVRLGWTVIPKKLLYSDGFPVAKDFNRIICTCFNGASNISQAGALACLTPEGLEAMHKVIGFYKENTNIIIDTFTSLGYDVYGGKNASYVWVHFPNQSSWDVFAEILEKTHVVTTPGSGFGPGGEGFVRVSAFGHRENILEACRRFKQLYK,seq_dba0e21a69cea512,nadph +fold1_MD_idx001297,test,N[C@@H](CCCC(=O)O)C(=O)O,MKPLSWSEAFGKGAGRIQAETIRELLKLTQRPGILSFAGGLPAPELFPKEEAAEAAARILREKGEVALQYSPTEGYAPLRAFVAEWIGVRPEEVLITTGSQQALDLVGKVFLDEGSPVLLEAPSYMGAIQAFRLQGPRFLTVPAGEEGPDLDALEEVLKRERPRFLYLIPSFQNPTGGLTPLPARKRLLQMVMERGLVVVEDDAYRELYFGEARLPSLFELAREAGYPGVIYLGSFSKVLSPGLRVAFAVAHPEALQKLVQAKQGADLHTPMLNQMLVHELLKEGFSERLERVRRVYREKAQAMLHALDREVPKEVRYTRPKGGMFVWMELPKGLSAEGLFRRALEENVAFVPGGPFFANGGGENTLRLSYATLDREGIAEGVRRLGRALKGLLALV,seq_dc64438a39a1fe34,nadph +fold1_MD_idx001300,test,O=C(O)CCC(=O)C(=O)O,MKPLSWSEAFGKGAGRIQASTIQELLKLTQRPGILSFAGGLPAPELFPKEEAAEAAARILREKGEVALQYSPTEGYAPLRAFVAEWIGVRPEEVLITTGSQQALDLVGKVFLDEGSPVLLEAPSYMGAIQAFRLQGPRFLTVPAGEEGPDLDALEEVLKRERPRFLYLIPSFQNPTGGLTPLPARKRLLQMVMERGLVVVEDDAYRELYFGEARLPSLFELAREAGYPGVIYLGSFSKVLSPGLRVAFAVAHPEALQKLVQAKQGADLHTPMLNQMLVHELLKEGFSERLERVRRVYREKAQAMLHALDREVPKEVRYTRPKGGMFVWMELPKGLSAEGLFRRALEENVAFVPGGPFFANGGGENTLRLSYATLDREGIAEGVRRLGRALKGLLALV,seq_590cb4fc9e4b5fda,nadph +fold1_WT_idx001304,test,COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341,METPILIKLGNGLSIPSVQELAKLTLAEIPSRYTCTGESPLNNIGASVTDDETVPVIDLQNLLSPEPVVGKLELDKLHSACKEWGFFQLVNHGVDALLMDNIKSEIKGFFNLPMNEKTKYGQQDGDFEGFGQPYIESEDQRLDWTEVFSMLSLPLHLRKPHLFPELPLPFRETLESYLSKMKKLSTVVFEMLEKSLQLVEIKGMTDLFEDGLQTMRMNYYPPCPRPELVLGLTSHSDFSGLTILLQLNEVEGLQIRKEERWISIKPLPDAFIVNVGDILEIMTNGIYRSVEHRAVVNSTKERLSIATFHDSKLESEIGPISSLVTPETPALFKRGRYEDILKENLSRKLDGKSFLDYMRM,seq_68279fa718d0ff43,nadph +fold1_MD_idx001309,test,C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O,MKTLSPAVITLLWRQDAAEFYFSRLSHLPWAMLLHSGYADHPYSRFDIVVAEPICTLTTFGKETVVSESEKRTTTTDDPLQVLQQVLDRADIRPTHNEDLPFQGGALGLFGYDLGRRFESLPEIAEQDIVLPDMAVGIYDWALIVDHQRHTVSLLSHNDVNARRAWLESQQFSPQEDFTLTSDWQSNMTREQYGEKFRQVQEYLHSGDCYQVNLAQRFHATYSGDEWQAFLQLNQANRAPFSAFLRLEQGAILSLSPERFILCDNSEIQTRPIAGTLPRLPDPQEDSKQAVKLANSAKDRAENLMIVDLMRNDIGRVAVAGSVKVPELFVVEPFPAVHHLVSTITAQLPEQLHASDLLRAAFPGGSITGAPKVRAMEIIDELEPQRRNAWCGSIGYLSFCGNMDTSITIRTLTAINGQIFCSAGGGIVADSQEEAEYQETFDKVNRILKQLEK,seq_745604a85c3c4a06,nadph +fold1_MD_idx001314,test,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MQEIIDQFAIDKEKMEIIVSKLLEEMENGLQDKPSTLQMLPTYAPIPTGKEVGTFMGIDVGGTNLRVLLLEIPEPGVRGELKSVECIMPKTSTTVDQFFGFIAQKIKEFVENNNLKEKEIKAGLTFSFAVEQIAIDKGIQQSWTKGWDVKESIGKDIVEIFHNQLAKINVNNIRIVAFINDTTGTFANLAYDDASCGMGLIFGTGTNGCYIEKTSNFAASKLKSVYKEDYMIVNTEWGGLQFPELGLNRFDDMINDVSVNKDQQRYEKMSSGIYMGWLARLAIRELIEKKVIFERYADAEVFSNSPDDTQFNDKKKYSSRHTEIVEDTSPELSRVDTILKSLGVNDSTLEERKILKAITEAVVKRAAYLSAAATVALYRKMVPYMKERTTAGIDGTVYEKSVPFKRFYLEAIRLLQPKENFTCQLSKDGSGLGAVIVAAAVACKH,seq_99d3a470b4bed7f7,nadph +fold1_WT_idx001317,test,Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,MSTYPINAPGQSADAAVLIVGGGPTGLIAANELLRRGVSCRMIDRLPVAHQTSKSCTIHARSMEMMEHIGIAARYIETGVRSNGFTFNFENTDANALLDFSVLPGRYPFITIYNQNETERVLRHDLEATYSFQPEWGTQLLALNQDENGIRADLRLKDGTKQTISPRWVIGADGVRSRVRECLGIAYEGEDYEENVLQMMDVGIQDFEAGDDWIHYFIGQDKFVFVTKLPGSNYRVIISDLGGANKSNLEETREAFQGYLSSFDDHATLDEPRWATKWRVWKRMATAYRKGNVFLAGDAAHCHSPSGGSGMNVGMQDAFNLGWKIAMVERGEAKPDLLDTYHTERTPVAQQLLEGTHAMHEIIMGHGKGLTDRIELTQAPGWHDAATYRVSGMSYNYRDQLVSFNDDRLAGPSAGDRIPDAELAPRIRLFDLVRNTRPTLLVAPATEAEVAEAEKLRDLIREQWPLVKPVLVRPQGSEESIEGDVHVDSYGQLKREWGDNAKGWAALLRPDNYIHARAGLDRGDLLVQAIDAMLVRCA,seq_eb5d2d5dea87810a,nadph +fold1_MD_idx001320,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSGASSSEQNNNSYETKTPNLRMSEKKCSWASYMTNSPTLIVMIGLPARGKTYVSKKLTRYLNWIGVPTKVFNLGVYRREAVKSYKSYDFFRHDNEEAMKIRKQCALVALEDVKAYLTEENGQIAVFDATNTTRERRDMILNFAEQNSFKVFFVESVCDDPDVIAANILEVKVSSPDYPERNRENVMEDFLKRIECYKVTYRPLDPDNYDKDLSFIKVINVGQRFLVNRVQDYIQSKIVYYLMNIHVQPRTIYLCRHGESEFNLLGKIGGDSGLSVRGKQFAQALRKFLEEQEITDLKVWTSQLKRTIQTAESLGVPYEQWKILNEIDAGVCEEMTYAEIEKRYPEEFALRDQEKYLYRYPGGESYQDLVQRLEPVIMELERQGNVLVISHQAVMRCLLAYFLDKGADELPYLRCPLHTIFKLTPVAAGCKVETIKLNVEAVNTHRDKPTNNFPKNQTPVRMRRNSFTPLSSSNTIRRPRNYSVGSRPLKPLSPLRAQDMQEGAD,seq_f646ee3f6bd91fd8,nadph +fold1_WT_idx001326,test,CC(=O)c1ccc(O)cc1,MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFARTTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGKRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG,seq_71dfe7119ee469ec,nadph +fold1_MD_idx001327,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MLDDRARMEAAKKEKVEQILAEFQLQEEDLKKVMRRMQKEMDRGLRLETHEEASVKMLPTYVRSTPEGSEVGDFLSLDLGGTNFRVMLVKVGEGEEGQWSVKTKHQMYSIPEDAMTGTAEMLFDYISECISDFLDKHQMKHKKLPLGFTFSFPVRHEDIDKGILLNWTKGFKASGAEGNNVVGLLRDAIKRRGDFEMDVVAMVADTVATMISCYYEDHQCEVGMIVGTGCNACYMEEMQNVELVEGDEGRMCVNTEWGAFGDSGELDEFLLEYDRLVDESSANPGQQLYEKLIGGKYMGELVRLVLLRLVDENLLFHGEASEQLRTRGAFETRFVSQVESDTGDRKQIYNILSTLGLRPSTTDCDIVRRACESVSTRAAHMCSAGLAGVINRMRESRSEDVMRITVGVDGSVYKLHPSFKERFHASVRRLTPSCEITFIESEEGSGRGAALVSAVACKKACMLGQ,seq_1d7fb12104f016e2,nadph +fold1_WT_idx001327,test,CCC(=O)c1ccc(O)cc1,MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFARTTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGKRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG,seq_71dfe7119ee469ec,nadph +fold1_MD_idx001335,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MLDDRARMEAAKKEKVEQILAEFQLQEEDLKKVMRRMQKEMDRGLRLETHEEASVKMLPTYVRSTPEGSEVGDFLSLDLGGTNFRVMLVKVGEGEEGQWSVKTKHQMYSIPEDAMTGTAEMLFDYISECISDFLDKHQMKHKKLPLGFTFSFPVRHEDIDKGILLNWTKGFKASGAEGNNVVGLLRDAIKRRGDFEMDVVAMVNDTVATMISCCYEDHQCEVGMIVGTGCNACYMEEMQNVELVEGDEGRMCVNTEWGAFGDSGELDEFLLEYDRLVDESSANPGQQLYEKLIGGKYMGELVRLVLLRLVDENLLFHGEASEQLRTRGAFETRFVSQVESDTGDRKQIYNILSTLGLRPSTTDCDIVRRACESVSTRAAHMCSAGLAGVINRMRESRSEDVMRITVGVDGSVYKLHPSFKERFHASVRRLTPSCEITFIESEEGSGRGAALVSAVACKKACMLGQ,seq_13591f8071260223,nadph +fold1_WT_idx001335,test,O=Cc1ccc[nH]1,MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFARTTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGKRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG,seq_71dfe7119ee469ec,nadph +fold1_MD_idx001336,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSALPQLYIQCNPLLDVSAPVDDAFLEKYKVQKTSACLMEEIHKGIFEELEQHPNVTYVPGGSGLNTARVAQWIAQAPKSSLFNYVGCASDDKYGKILKEAAEKNGVNMHLEYTTKAPTGSCAVCISGKDASLVANLSAANLLSADHMHSSDVVETLKGCQLYYLTGFTLTIDVNYVLQVAEAARASGGQFMMNLSAPFVLQYFTESFNKAAPYLDVIFGNEVEAKALADAMKWNPASTHNLAKKAAMELPYSGTRDRIVDFTQGSQPTVYATRSGKTGSVTVQPIAHDIIVDLNGAGDAFVGGFLAAYAMSCSIQRCCEVGNYAAGVIIQHNGCTYPEKPSISP,seq_612f662d77ff38b7,nadph +fold1_MD_idx001339,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSALPQLYIQCNPLLDVSAPVDDAFLEKYKVQKTSACLMEEIHKGIFEELEQHPNVTYVPGGSGLNTAKVAQWIAQAPKSSLFNYVGCASDDKYGKILKEAAEKNGVNMHLEYTTKAPTGSCAVCISGKDASLVANLSAANLLSADHMHSSDVVETLKGCQLYYLTGFTLTIDVNYVLQVAEAARASGGQFMMNLSAPFVLQYFTESFNKAAPYLDVIFGNEVEAKALADAMKWNPASTHNLAKKAAMELPYSGTRDRIVDFTQGSQPTVYATRSGKTGSVTVQPIAHDIIVDLNGAGDAFVGGFLAAYAMSCSIQRCCEVGNYAAGVIIQHNGCTYPEKPSISP,seq_3cfebc162636a9e6,nadph +fold1_MD_idx001343,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MASYPCHQHASAFDQAARSRGHSNRRTALRPRRQQEATEVRLEQKMPTLLRVYIDGPLGMGKTTTTQLLVALGSRDDIVYVPEPMTYWQVLGASETIANIYTTQHRLDQGEISAGDAAVVMTSAQITFGMPYAVTDAVLAPHIGGEAGSSHAPPPALTLIFDRHPIAALLCFPAARYLMGSMTPQAVLAFVALIPPTLPGTNIVLGALPEDRHIDRLAKRQRPGERLDLAMLAAIRRVYGLLANTVRYLQGGGSWREDWGQLSGTAVPPQGAEPQSNAGPRPHIGDTLFTLFRAPELLAPNGDLYNVFAWALDVLAKRLRPMHVFILDYDQSPAGCRDALLQLTSGMVQTHVTTPGSIPTICDLARTFAREMGEAN,seq_b6fcae275f327e35,nadph +fold1_MD_idx001350,test,Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O,MSGKLTVITGPMYSGKTTELLSFVEIYKLGKKKVAVFKPKIDSRYHSTMIVSASGNGVEAHVIERPEEMRKYIEEDTRGVFIDEVQFFNPSLFEVVKDLLDRGIDVFCAGLDLTHKQNPFETTALLLSLADTVIKKKAVCHRCGEYNATLTLKVAGGEEEIDVGGQEKYIAVCRDCYNTLKKRV,seq_5b11e33132885aa9,nadph +fold1_WT_idx001357,test,CCOc1ccc2nc3ccc(=O)cc-3oc2c1,MALSQSVPFSATELLLASAIFCLVFWVLKGLRPRVPKGLKSPPEPWGWPLLGHVLTLGKNPHLALSRMSQRYGDVLQIRIGSTPVLVLSRLDTIRQALVRQGDDFKGRPDLYTSTLITDGQSLTFSTDSGPVWAARRRLAQNALNTFSIASDPASSSSCYLEEHVSKEAKALISRLQELMAGPGHFDPYNQVVVSVANVIGAMCFGQHFPESSDEMLSLVKNTHEFVETASSGNPLDFFPILRYLPNPALQRFKAFNQRFLWFLQKTVQEHYQDFDKNSVRDITGALFKHSKKGPRASGNLIPQEKIVNLVNDIFGAGFDTVTTAISWSLMYLVTKPEIQRKIQKELDTVIGRERRPRLSDRPQLPYLEAFILETFRHSSFLPFTIPHSTTRDTTLNGFYIPKKCCVFVNQWQVNHDPELWEDPSEFRPERFLTADGTAINKPLSEKMMLFGMGKRRCIGEVLAKWEIFLFLAILLQQLEFSVPPGVKVDLTPIYGLTMKHARCEHVQARLRFSIN,seq_4bfbd8c396c68f91,nadph +fold1_MD_idx001363,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MVKVYAPASSANMSVGFDVLGAAVTPVDGALLGDVVTVEAAETFSLNNLGRFADKLPSEPRENIVYQCWERFCQELGKQIPVAMTLEKNMPIGSGLGSSACSVVAALMAMNEHCGKPLNDTRLLALMGELEGRISGSILYDNVAPCFLGGMQLMIEENDIISQQVPGFDEWLWVLAYPGIKVSTAEARAILPAQYRRQDCIAHGRHLAGFIHACYSRQPELAAKLMKDVIAEPYRERLLPGFRQARQAVAEIGAVASGISGSGPTLFALCDKPETAQRVADWLGKNYLQNQEGFVHICRLDTAGARVLEN,seq_ffb6a6269e9fc1a6,d-xylose +fold1_WT_idx001376,test,Cc1c2ccccc2c(C)c2c1ccc1ccccc12,MATSLSADSPQQLSSLSTQQTTLLLLFSVLAAVHLGQWLLRQWQRKPWSSPPGPFPWPLIGNAAAVGQASHLYFARLARRYGDVFQIRLGSCPVVVLNGESAIHQALVQQGSIFADRPPFASFRVVSGGRSLAFGHYSEHWKTQRRSAYSTMRAFSTRHPRSRGLLEGHALAEARELVAVLVRRCAGGAFLDPTQPVIVAVANVMSAVCFGCRYNHDDAEFLELLSHNEEFGRTVGAGSLVDVLPWLQLFPNPVRTTFRKFEQLNRNFSNFVLDKFLRHRESLVPGAAPRDMTDAFILSAEKKASGAPGDDSSGLDLEDVPATITDIFGASQDTLSTALLWLLILFTRYPDVQARVQAELDQVVGRDRLPCMSDQPNLPYVMAFLYESMRFSSFLPVTIPHATTANTFVLGYYIPKNTVVFVNQWSVNHDPAKWPNPEDFDPARFLDKDGFINKALASSVMIFSVGKRRCIGEELSKMLLFLFISILAHQCNFKANQNESSNMSFSYGLTIKPKSFRIHVSLRESMELLDNAVKKLQTEEGCK,seq_8d3764e50653eae5,nadph +fold1_MD_idx001377,test,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O,MAALRQPQVAELLAEARRAFREEFGAEPELAVSAPGRVNLIGEHTDYNQGLVLPMALELMTVLVGSPRKDGLVSLLTTSEGADEPQRLQFPLPTAQRSLEPGTPRWANYVKGVIQYYPAAPLPGFSAVVVSSVPLGGGLSSSASLEVATYTFLQQLCPDSGTIAARAQVCQQAEHSFAGMPCGIMDQFISLMGQKGHALLIDCRSLETSLVPLSDPKLAVLITNSNVRHSLASSEYPVRRRQCEEVARALGKESLREVQLEELEAARDLVSKEGFRRARHVVGEIRRTAQAAAALRRGDYRAFGRLMVESHRSLRDDYEVSCPELDQLVEAALAVPGVYGSRMTGGGFSGCTVTLLEASAAPHAMRHIQEHYGGTATFYLSQAADGAKVLCL,seq_7d1eddc2fe62f043,nadph +fold1_WT_idx001378,test,CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,MDSLVVLVLCLSCLLLLSLWRQSSGRGKLPPGPTPLPVIGNILQIGIKDISKSLTNLSKVYGPVFTLYFGLKPIVVLHGYEAVKEALIDLGEEFSGRGIFPLAERANRGFGIVFSNGKKWKEIRRFSLMTLRNFGMGKRSIEDRVQEEARCLVEELRKTKASPCDPTFILGCAPCNVICSIIFHKRFDYKDQQFLNLMEKLNENIKILSSPWIQICNNFSPIIDYFPGTHNKLLKNVAFMKSYILEKVKEHQESMDMNNPQDFIDCFLMKMEKEKHNQPSEFTIESLENTAVDLFGAGTETTSTTLRYALLLLLKHPEVTAKVQEEIERVIGRNRSPCMQDRSHMPYTDAVVHEVQRYIDLLPTSLPHAVTCDIKFRNYLIPKGTTILISLTSVLHDNKEFPNPEMFDPHHFLDEGGNFKKSKYFMPFSAGKRICVGEALAGMELFLFLTSILQNFNLKSLVDPKNLDTTPVVNGFASVPPFYQLCFIPV,seq_40575e63939ceb3a,nadph +fold1_WT_idx001391,test,CC1=CC[C@@]23C[C@@H]1C(C)(C)[C@@H]2CC[C@H]3C,MQFFSLVSIFLFLSFLFLLRKWKNSNSQSKKLPPGPWKLPLLGSMLHMVGGLPHHVLRDLAKKYGPLMHLQLGEVSAVVVTSPDMAKEVLKTHDIAFASRPKLLAPEIVCYNRSDIAFCPYGDYWRQMRKICVLEVLSAKNVRSFSSIRRDEVLRLVNFVRSSTSEPVNFTERLFLFTSSMTCRSAFGKVFKEQETFIQLIKEVIGLAGGFDVADIFPSLKFLHVLTGMEGKIMKAHHKVDAIVEDVINEHKKNLAMGKTNGALGGEDLIDVLLRLMNDGGLQFPITNDNIKAIIFDMFAAGTETSSSTLVWAMVQMMRNPTILAKAQAEVREAFKGKETFDENDVEELKYLKLVIKETLRLHPPVPLLVPRECREETEINGYTIPVKTKVMVNVWALGRDPKYWDDADNFKPERFEQCSVDFIGNNFEYLPFGGGRRICPGISFGLANVYLPLAQLLYHFDWKLPTGMEPKDLDLTELVGVTAARKSDLMLVATPYQPSRE,seq_ba5dec3354d73a7c,hydroxyacetone +fold1_WT_idx001398,test,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C,MWELVALLLLTLAYLFWPKRRCPGAKYPKSLLSLPLVGSLPFLPRHGHMHNNFFKLQKKYGPIYSVRMGTKTTVIVGHHQLAKEVLIKKGKDFSGRPQMATLDIASNNRKGIAFADSGAHWQLHRRLAMATFALFKDGDQKLEKIICQEISTLCDMLATHNGQSIDISFPVFVAVTNVISLICFNTSYKNGDPELNVIQNYNEGIIDNLSKDSLVDLVPWLKIFPNKTLEKLKSHVKIRNDLLNKILENYKEKFRSDSITNMLDTLMQAKMNSDNGNAGPDQDSELLSDNHILTTIGDIFGAGVETTTSVVKWTLAFLLHNPQVKKKLYEEIDQNVGFSRTPTISDRNRLLLLEATIREVLRLRPVAPMLIPHKANVDSSIGEFAVDKGTEVIINLWALHHNEKEWHQPDQFMPERFLNPAGTQLISPSVSYLPFGAGPRSCIGEILARQELFLIMAWLLQRFDLEVPDDGQLPSLEGIPKVVFLIDSFKVKIKVRQAWREAQAEGST,seq_8f81f82191ff79c4,phenylglyoxal +fold1_WT_idx001401,test,C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12,MWKLWRAEEGAAALGGALFLLLFALGVRQLLKQRRPMGFPPGPPGLPFIGNIYSLAASSELPHVYMRKQSQVYGEIFSLDLGGISTVVLNGYDVVKECLVHQSEIFADRPCLPLFMKMTKMGGLLNSRYGRGWVDHRRLAVNSFRYFGYGQKSFESKILEETKFFNDAIETYKGRPFDFKQLITNAVSNITNLIIFGERFTYEDTDFQHMIELFSENVELAASASVFLYNAFPWIGILPFGKHQQLFRNAAVVYDFLSRLIEKASVNRKPQLPQHFVDAYLDEMDQGKNDPSSTFSKENLIFSVGELIIAGTETTTNVLRWAILFMALYPNIQGQVQKEIDLIMGPNGKPSWDDKCKMPYTEAVLHEVLRFCNIVPLGIFHATSEDAVVRGYSIPKGTTVITNLYSVHFDEKYWRDPEVFHPERFLDSSGYFAKKEALVPFSLGRRHCLGEHLARMEMFLFFTALLQRFHLHFPHELVPDLKPRLGMTLQPQPYLICAERR,seq_23eefe4961684291,phenylglyoxal +fold1_WT_idx001407,test,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O,MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSIIFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQMEYLDMVVNETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFSKKNKDNIDPYIYTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLGGLLQPEKPVVLKVESRDGTVSGA,seq_196728683f61132c,glyceraldehyde +fold1_WT_idx001409,test,Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1,MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSIIFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQMEYLDMVVNETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFSKKNKDNIDPYIYTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLGGLLQPEKPVVLKVESRDGTVSGA,seq_196728683f61132c,d-xylose +fold1_MD_idx001413,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKVLVINAGTSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,seq_6c3eeb0d3be514dd,4-hydroxy-2-nonenal +fold1_MD_idx001415,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKVLVINAGSTSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,seq_5f2a2acd9606db94,4-bromophenylglyoxal +fold1_WT_idx001418,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MWKLWRAEEGAAALGGALFLLLFALGVRQLLKQRRPMGFPPGPPGLPFIGNIYSLAASSELPHVYMRKQSQVYGEIFSLDLGGISTVVLNGYDVVKECLVHQSEIFADRPCLPLFMKMTKMGGLLNSRYGRGWVDHRRLAVNSFRYFGYGQKSFESKILEETKFFNDAIETYKGRPFDFKQLITNAVSNITNLIIFGERFTYEDTDFQHMIELFSENVELAASASVFLYNAFPWIGILPFGKHQQLFRNAAVVYDFLSRLIEKASVNRKPQLPQHFVDAYLDEMDQGKNDPSSTFSKENLIFSVGELIIAGTETTTNVLRWAILFMALYPNIQGQVQKEIDLIMGPNGKPSWDDKCKMPYTEAVLHEVLRFCNIVPLGIFHATSEDAVVRGYSIPKGTTVITNLYSVHFDEKYWRDPEVFHPERFLDSSGYFAKKEALVPFSLGRRHCLGEHLARMEMFLFFTALLQRFHLHFPHELVPDLKPRLGMTLQPQPYLICAERR,seq_23eefe4961684291,1-naphthaldehyde +fold1_WT_idx001423,test,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MAAVVLENGVLSRKLSDFGQETSYIEDNSNQNGAISLIFSLKEEVGALAKVLRLFEENDINLTHIESRPSRLNKDEYEFFTYLDKRTKPVLGSIIKSLRNDIGATVHELSRDKEKNTVPWFPRTIQELDRFANQILSYGAELDADHPGFKDPVYRARRKQFADIAYNYRHGQPIPRVEYTEEEKQTWGTVFRTLKALYKTHACYEHNHIFPLLEKYCGFREDNIPQLEDVSQFLQTCTGFRLRPVAGLLSSRDFLGGLAFRVFHCTQYIRHGSKPMYTPEPDICHELLGHVPLFSDRSFAQFSQEIGLASLGAPDEYIEKLATIYWFTVEFGLCKEGDSIKAYGAGLLSSFGELQYCLSDKPKLLPLELEKTACQEYSVTEFQPLYYVAESFSDAKEKVRTFAATIPRPFSVRYDPYTQRVEVLDNTQQLKILADSINSEVGILCNALQKIKS,seq_4ca00a09673024c1,p-nitrobenzaldehyde +fold1_MD_idx001426,test,CC(=O)[O-],MKVLVINAGSASLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,seq_1f984425d87ab022,d-glucose +fold1_WT_idx001427,test,N[C@@H](Cc1ccccc1)C(=O)O,MPTPSAPSPQPKGFRRAVSEQDAKQAEAVTSPRFIGRRQSLIEDARKEREAAAAAAAAAVASSEPGNPLEAVVFEERDGNAVLNLLFSLRGTKPSSLSRAVKVFETFEAKIHHLETRPAQRPLAGSPHLEYFVRFEVPSGDLAALLSSVRRVSDDVRSAREDKVPWFPRKVSELDKCHHLVTKFDPDLDLDHPGFSDQVYRQRRKLIAEIAFQYKHGEPIPHVEYTAEEIATWKEVYVTLKGLYATHACREHLEGFQLLERYCGYREDSIPQLEDVSRFLKERTGFQLRPVAGLLSARDFLASLAFRVFQCTQYIRHASSPMHSPEPDCCHELLGHVPMLADRTFAQFSQDIGLASLGASDEEIEKLSTVYWFTVEFGLCKQNGELKAYGAGLLSSYGELLHSLSEEPEVRAFDPDTAAVQPYQDQTYQPVYFVSESFNDAKDKLRNYASRIQRPFSVKFDPYTLAIDVLDSPHTIQRSLEGVQDELHTLAHALSAIS,seq_d6d9df851a78c4a6,d-glucose +fold1_MD_idx001428,test,CC(=O)[O-],MKVLVINAGSSSLRYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,seq_167bc015ec4d8f39,d-glucose +fold1_MD_idx001433,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPAHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,seq_dd23d0a3443b0c05,glyceraldehyde +fold1_MD_idx001438,test,CC(=O)OP(=O)(O)O,MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVAHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,seq_527b198a961bcb44,9-cis-retinal +fold1_WT_idx001438,test,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,MSLIATVGPTGGVKNRLNIVDFVKNEKFFTLYVRSLELLQAKEQHDYSSFFQLAGIHGLPFTEWAKERPSMNLYKAGYCTHGQVLFPTWHRTYLSVLEQILQGAAIEVAKKFTSNQTDWVQAAQDLRQPYWDWGFELMPPDEVIKNEEVNITNYDGKKISVKNPILRYHFHPIDPSFKPYGDFATWRTTVRNPDRNRREDIPGLIKKMRLEEGQIREKTYNMLKFNDAWERFSNHGISDDQHANSLESVHDDIHVMVGYGKIEGHMDHPFFAAFDPIFWLHHTNVDRLLSLWKAINPDVWVTSGRNRDGTMGIAPNAQINSETPLEPFYQSGDKVWTSASLADTARLGYSYPDFDKLVGGTKELIRDAIDDLIDERYGSKPSSGARNTAFDLLADFKGITKEHKEDLKMYDWTIHVAFKKFELKESFSLLFYFASDGGDYDQENCFVGSINAFRGTAPETCANCQDNENLIQEGFIHLNHYLARDLESFEPQDVHKFLKEKGLSYKLYSRGDKPLTSLSVKIEGRPLHLPPGEHRPKYDHTQARVVFDDVAVHVIN,seq_58aa359f3783d276,9-cis-retinal +fold1_MD_idx001445,test,CCC(=O)[O-],MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTALEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,seq_11dad720cbc32e9a,dimethylglyoxal +fold1_WT_idx001455,test,COc1ccccc1O,MSRQSISLRFPLLLLLLSPSPVFSADPGAPAPVNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPEIWTWLRTTLRPSPSFIHFLLTHGRWLWDFVNATFIRDTLMRLVLTVRSNLIPSPPTYNIAHDYISWESFSNVSYYTRILPSVPRDCPTPMDTKGKKQLPDAEFLSRRFLLRRKFIPDPQSTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDNLERQYQLRLFKDGKLKYQMLNGEVYPPSVEEAPVLMHYPRGIPPQSQMAVGQEVFGLLPGLMLYATIWLREHNRVCDLLKAEHPTWGDEQLFQTARLILIGETIKIVIEEYVQQLSGYFLQLKFDPELLFGAQFQYRNRIAMEFNQLYHWHPLMPDSFRVGPQDYSYEQFLFNTSMLVDYGVEALVDAFSRQPAGRIGGGRNIDHHILHVAVDVIKESRVLRLQPFNEYRKRFGMKPYTSFQELTGEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEMGAPFSLKGLLGNPICSPEYWKASTFGGEVGFNLVKTATLKKLVCLNTKTCPYVSFHVPDPRQEDRPGVERPPTEL,seq_4b37b103e77d7311,5alpha-androstane-3alpha-ol-17-one +fold1_WT_idx001456,test,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-],MLARALLLCAVLALSHTANPCCSHPCQNRGVCMSVGFDQYKCDCTRTGFYGENCSTPEFLTRIKLFLKPTPNTVHYILTHFKGFWNVVNNIPFLRNAIMSYVLTSRSHLIDSPPTYNADYGYKSWEAFSNLSYYTRALPPVPDDCPTPLGVKGKKQLPDSNEIVEKLLLRRKFIPDPQGSNMMFAFFAQHFTHQFFKTDHKRGPAFTNGLGHGVDLNHIYGETLARQRKLRLFKDGKMKYQIIDGEMYPPTVKDTQAEMIYPPQVPEHLRFAVGQEVFGLVPGLMMYATIWLREHNRVCDVLKQEHPEWGDEQLFQTSRLILIGETIKIVIEDYVQHLSGYHFKLKFDPELLFNKQFQYQNRIAAEFNTLYHWHPLLPDTFQIHDQKYNYQQFIYNNSILLEHGITQFVESFTRQIAGRVAGGRNVPPAVQKVSQASIDQSRQMKYQSFNEYRKRFMLKPYESFEELTGEKEMSAELEALYGDIDAVELYPALLVEKPRPDAIFGETMVEVGAPFSLKGLMGNVICSPAYWKPSTFGGEVGFQIINTASIQSLICNNVKGCPFTSFSVPDPELIKTVTINASSSRSGLDDINPTVLLKERSTEL,seq_5861ed3ca30854e8,5alpha-androstane-3alpha-ol-17-one +fold1_WT_idx001457,test,C[N+](C)(C)[C@@H](Cc1cnc[nH]1)C(=O)[O-],MPSAESMTPSSALGQLKATGQHVLSKLQQQTSNADIIDIRRVAVEINLKTEITSMFRPKDGPRQLPTLLLYNERGLQLFERITYLEEYYLTNDEIKILTKHATEMASFIPSGAMIIELGSGNLRKVNLLLEALDNAGKAIDYYALDLSREELERTLAQVPSYKHVKCHGLLGTYDDGRDWLKAPENINKQKCILHLGSSIGNFNRSDAATFLKGFTDVLGPNDKMLIGVDACNDPARVYHAYNDKVGITHEFILNGLRNANEIIGETAFIEGDWRVIGEYVYDEEGGRHQAFYAPTRDTMVMGELIRSHDRIQIEQSLKYSKEESERLWSTAGLEQVSEWTYGNEYGLHLLAKSRMSFSLIPSVYARSALPTLDDWEALWATWDVVTRQMLPQEELLEKPIKLRNACIFYLGHIPTFLDIQLTKTTKQAPSEPAHFCKIFERGIDPDVDNPELCHAHSEIPDEWPPVEEILTYQETVRSRLRGLYAHGIANIPRNVGRAIWVGFEHELMHIETLLYMMLQSDKTLIPTHIPRPDFDKLARKAESERVPNQWFKIPAQEITIGLDDPEDGSDINKHYGWDNEKPPRRVQVAAFQAQGRPITNEEYAQYLLEKNIDKLPASWARLDNENISNGTTNSVSGHHSNRTSKQQLPSSFLEKTAVRTVYGLVPLKHALDWPVFASYDELAGCAAYMGGRIPTFEETRSIYAYADALKKKKEAERQLGRTVPAVNAHLTNNGVEITPPSSPSSETPAESSSPSDSNTTLITTEDLFSDLDGANVGFHNWHPMPITSKGNTLVGQGELGGVWEWTSSVLRKWEGFEPMELYPGYTADFFDEKHNIVLGGSWATHPRIAGRKSFVNWYQRNYPYAWVGARVVRDL,seq_ccc24770f99d8fc2,5alpha-androstane-3alpha-ol-17-one +fold1_WT_idx001462,test,[Cu+2],MNLEKFVDELPIPEVAEPVKKNPRQTYYEIAMEEVFLKVHRGLPPTKLWTYNGSLPGPTIKANRNEKVKVKWMNKLPLKHFLPVDHTIHAGHHDEPEVKTVVHLHGGVTPASSDGYPEAWFSRDFEATGPFFEREVYEYPNHQQACTLWYHDHAMALTRLNVYAGLAGFYLISDAFEKSLELPKDEYDIPLMIMDRTFQEDGALFYPSRPNNTPEESDLPDPSIVPFFCGETILVNGKVWPYLEVEPRKYRFRILNASNTRTYELHLDNDATILQIGSDGGFLPRPVQHQSFSIAPAERFDVIIDFSAYENKTIVLKNTAGCGQEVNPETDANIMQFKVTRPLKGRAAKTLRPIFKPLPPLRPSRADNERTLTLTGTQDKYGRPILLLDNRFWNDPVTENPRLGSVEVWNIVNPTRGTHPIHLHLVQFRVIDRRPFDTDIYQSTGEIVYTGPNEAPPLHEQGYKDTIQAHAGEVIRIIARFVPYSGRYVWHCHILEHEDYDMMRPMDII,seq_bdb1af3a719b7435,nad+ +fold1_WT_idx001467,test,[Cd+2],MTTAVTAAVSFPSTKTTSLSARSSSVISPDKISYKKVPLYYRNVSATGKMGPIRAQIASDVEAPPPAPAKVEKHSKKMEEGITVNKFKPKTPYVGRCLLNTKITGDDAPGETWHMVFSHEGEIPYREGQSVGVIPDGEDKNGKPHKLRLYSIASSALGDFGDAKSVSLCVKRLIYTNDAGETIKGVCSNFLCDLKPGAEVKLTGPVGKEMLMPKDPNATIIMLGTGTGIAPFRSFLWKMFFEKHDDYKFNGLAWLFLGVPTSSSLLYKEEFEKMKEKAPDNFRLDFAVSREQTNEKGEKMYIQTRMAQYAVELWEMLKKDNTYFYMCGLKGMEKGIDDIMVSLAAAEGIDWIEYKRQLKKAEQWNVEVY,seq_2cbfe12dd029749e,nadph +fold1_WT_idx001471,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MSTSTFATSCTLLGNVRTTQASQTAVKSPSSLSFFSQVTKVPSLKTSKKLDVSAMAVYKVKLVGPEGEEHEFDAPDDAYILDAAETAGVELPYSCRAGACSTCAGKIESGSVDQSDGSFLDDGQQEEGYVLTCVSYPKSDCVIHTHKEGDLY,seq_5bf42022c7989a17,"5alpha-androstane-3,17-dione" +fold1_WT_idx001472,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,VAVGASKVLCMSVQQASRSKVSVAPLHLESAKEPPLNTYKPKEPFTATIVSVESLVGPKAPGETCHIVIDHGGNVPYWEGQSYGVIPPGENPKKPGAPQNVRLYSIASTRYGDNFDGRTGSLCVRRAVYYDPETGKEDPSKNGVCSNFLCNSKPGDKIQLTGPSGKIMLLPEEDPNATHIMIATGTGVAPFRGYLRRMFMEDVPNYRFGGLAWLFLGVANSDSLLYDEEFTSYLKQYPDNFRYDKALSREQKNRSGGKMYVQDKIEEYSDEIFKLLDGGAHIYFCGLKGMMPGIQDTLKKVAERRGESWDQKLAQLKKNKQWHVEVY,seq_4c00cbc83c5b310a,"5beta-androstane-3,17-dione" +fold1_WT_idx001474,test,O=[N+]([O-])c1ccc(-[n+]2nc(-c3ccccc3)nn2-c2ccc(I)cc2)cc1.[Cl-],VAVGASKVLCMSVQQASRSKVSVAPLHLESAKEPPLNTYKPKEPFTATIVSVESLVGPKAPGETCHIVIDHGGNVPYWEGQSYGVIPPGENPKKPGAPQNVRLYSIASTRYGDNFDGRTGSLCVRRAVYYDPETGKEDPSKNGVCSNFLCNSKPGDKIQLTGPSGKIMLLPEEDPNATHIMIATGTGVAPFRGYLRRMFMEDVPNYRFGGLAWLFLGVANSDSLLYDEEFTSYLKQYPDNFRYDKALSREQKNRSGGKMYVQDKIEEYSDEIFKLLDGGAHIYFCGLKGMMPGIQDTLKKVAERRGESWDQKLAQLKKNKQWHVEVY,seq_4c00cbc83c5b310a,p-nitrobenzaldehyde +fold1_WT_idx001477,test,CC=O,MTKKIKCALIGPGNIGTDLLAKLQRSPVLEPIWMVGIDPESDGLKRAREMGIKTTADGVDGLIPHMQADGVQIVFDATSAYVHADNSRKVNALGALMIDLTPAAIGPFCVPTVNLKEHVGKGEMNVNMVTCGGQATIPMVAAVSRVQPVAYGEIVATVSSKSAGPGTRKNIDEFTRTTAGAVEKVGGAKKGKAIIILNPAEPPLIMRDTVHCLLESEPDQAKITESIHAMIKEVQKYVPGYKLVNGPVFDGLRVSVYLEVEGLGDYLPKYAGNLDIMTAAAARTAEMFAEEILAGQLTLQPVHA,seq_a17b6428cb58ff27,"9,10-phenanthroquinone" +fold1_MD_idx001483,test,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MSLSNKLTLDKLDVKGKRVVMRVDFNVPMKNNQITNNQRIKAAVPSIKFCLDNGAKSVVLMSHLGRPDGVPMPDKYSLEPVAVELKSLLGKDVLFLKDCVGPEVEKACANPAAGSVILLENLRFHVEEEGKGKDASGNKVKAEPAKIEAFRASLSKLGDVYVNDAFGTAHRAHSSMVGVNLPQKAGGFLMKKELNYFAKALESPERPFLAILGGAKVADKIQLINNMLDKVNEMIIGGGMAFTFLKVLNNMEIGTSLFDEEGAKIVKDLMSKAEKNGVKITLPVDFVTADKFDENAKTGQATVASGIPAGWMGLDCGPESSKKYAEAVTRAKQIVWQGPVGVFEWEAFARGTKALMDEVVKATSRGCITIIGGGDTATCCAKWNTEDKVSHVSTGGGASLELLEGKVLPGVDALSNI,seq_e2ce3433c78384a0,nadp+ +fold1_WT_idx001488,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MKRVGLIGWRGMVGSVLMQRMLEERDFDLIEPVFFTTSNVGGQGPEVGKDIAPLKDAYSIDELKTLDVILTCQGGDYTSEVFPKLREAGWQGYWIDAASSLRMEDDAVIVLDPVNRKVIDQALDAGTRNYIGGNCTVSLMLMALGGLFDAGLVEWMSAMTYQAASGAGAQNMRELLKQMGAAHASVADDLANPASAILDIDRKVAETLRSEAFPTEHFGAPLGGSLIPWIDKELPNGQSREEWKAQAETNKILARFKNPIPVDGICVRVGAMRCHSQALTIKLNKDVPLTDIEGLISQHNPWVKLVPNHREVSVRELTPAAVTGTLSVPVGRLRKLNMGSQYLGAFTVGDQLLWGAAEPLRRMLRILLER,seq_c0fe9e260c90f7a4,nadp+ +fold1_WT_idx001492,test,O=P([O-])([O-])[O-],MSQQFNVAIFGATGAVGETMLEVLQEREFPVDELFLLASERSEGKTYRFNGKTVRVQNVEEFDWSQVHIALFSAGGELSAKWAPIAAEAGVVVIDNTSHFRYDYDIPLVVPEVNPEAIAEFRNRNIIANPNCSTIQMLVALKPIYDAVGIERINVTTYQSVSGAGKAGIDELAGQTAKLLNGYPAETNTFSQQIAFNCIPQIDQFMDNGYTKEEMKMVWETQKIFNDPSIMVNPTCVRVPVFYGHAEAVHVETRAPIDAEQVMDMLEQTDGIELFRGADFPTQVRDAGGKDHVLVGRVRNDISHHSGINLWVVADNVRKGAATNAVQIAELLVRDYF,seq_9b7b03a5c0a91ca9,nadp+ +fold1_WT_idx001499,test,O=C[C@H](O)COP(=O)(O)O,MTVRVAINGFGRIGRNVVRALYESGRRAEITVVAINELADAAGMAHLLKYDTSHGRFAWEVRQERDQLFVGDDAIRVLHERSLQSLPWRELGVDVVLDCTGVYGSREHGEAHIAAGAKKVLFSHPGSNDLDATVVYGVNQDQLRAEHRIVSNASCTTNCIIPVIKLLDDAYGIESGTVTTIHSAMHDQQVIDAYHPDLRRTRAASQSIIPVDTKLAAGITRFFPQFNDRFEAIAVRVPTINVTAIDLSVTVKKPVKANEVNLLLQKAAQGAFHGIVDYTELPLVSVDFNHDPHSAIVDGTQTRVSGAHLIKTLVWCDNEWGFANRMLDTTLAMATVAFR,seq_65a0c87b1e045087,nadph +fold1_WT_idx001500,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MTVRVAINGFGRIGRNVVRALYESGRRAEITVVAINELADAAGMAHLLKYDTSHGRFAWEVRQERDQLFVGDDAIRVLHERSLQSLPWRELGVDVVLDCTGVYGSREHGEAHIAAGAKKVLFSHPGSNDLDATVVYGVNQDQLRAEHRIVSNASCTTNCIIPVIKLLDDAYGIESGTVTTIHSAMHDQQVIDAYHPDLRRTRAASQSIIPVDTKLAAGITRFFPQFNDRFEAIAVRVPTINVTAIDLSVTVKKPVKANEVNLLLQKAAQGAFHGIVDYTELPLVSVDFNHDPHSAIVDGTQTRVSGAHLIKTLVWCDNEWGFANRMLDTTLAMATVAFR,seq_65a0c87b1e045087,nadph +fold1_MD_idx001504,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MALVVQKYGGTSVGDLERIHKVAQRIAHYREKGHRLAVVVSAMGHTTDELIALAKRVNPRPPFRELDLLTTTGEQVSVALLSMQLWAMGIPAKGFVQHQIGITTDGRYGDARILEVNPARIREALDQGFVAVIAGFMGTTPEGEITTLGRGGSATTAVAIAAALGAKECEIYTDTEGVYTTDPHLIPEARKLSVIGYDQMLEMAALGARVLHPRAVYYAKRYGVVLHVRSSFSYNPGTLVKEVAMEMDKAVTGVALDLDHAQIGLIGIPDQPGIAAKVFQALAERGIAVDMIIQGVPGHDPSRQQMAFTVKKDFAQEALEALEPVLAEIGGEAILRPDIAKVSIVGVGLASTPEVPAKMFQAVASTGANIEMIATSEVRISVIIPAEYAEAALRAVHQAFELDKA,seq_a61c5fc08e9565dd,nadp+ +fold1_WT_idx001515,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MASHAALAPSRIPASTRLASKASQQYSFLTQCSFKRLDVADFSGLRSSNSVTFTREASFHDVIAAQLTTKPTGAAPVRGETVAKLKVAINGFGRIGRNFLRCWHGRKDSPLDVVVVNDSGGVKSATHLLKYDSILGTFKADVKIIDNETFSIDGKPIKVVSNRDPLKLPWAELGIDIVIEGTGVFVDGPGAGKHIQAGAKKVIITAPAKGSDIPTYVVGVNEKDYGHDVANIISNASCTTNCLAPFVKVLDEELGIVKGTMTTTHSYTGDQRLLDASHRDLRRARAAALNIVPTSTGAAKAVSLVLPQLKGKLNGIALRVPTPNVSVVDLVVNIEKVGVTAEDVNNAFRKAAAGPLKGVLDVCDIPLVSVDFRCSDFSSTIDSSLTMVMGGDMVKVVAWYDNEWGYSQRVVDLADLVANKWPGLEGSVASGDPLEDFCKDNPADEECKLYE,seq_c876b6a1aa47cfd0,nadp+ +fold1_WT_idx001516,test,NCCCC=O,MQHKLLINGELVSGEGEKQPVYNPATGDVLLEIAEASAEQVDAAVRAADAAFAEWGQTTPKVRAECLLKLADVIEENGQVFAELESRNCGKPLHSAFNDEIPAIVDVFRFFAGAARCLNGLAAGEYLEGHTSMIRRDPLGVVASIAPWNYPLMMAAWKLAPALAAGNCVVLKPSEITPLTALKLAELAKDIFPAGVINILFGRGKTVGDPLTGHPKVRMVSLTGSIATGEHIISHTASSIKRTHMELGGKAPVIVFDDADIEAVVEGVRTFGYYNAGQDCTAACRIYAQKGIYDTLVEKLGAAVATLKSGAPDDESTELGPLSSLAHLERVGKAVEEAKATGHIKVITGGEKRKGNGYYYAPTLLAGALQDDAIVQKEVFGPVVSVTPFDNEEQVVNWANDSQYGLASSVWTKDVGRAHRVSARLQYGCTWVNTHFMLVSEMPHGGQKLSGYGKDMSLYGLEDYTVVRHVMVKH,seq_bc3cd622be610654,nadp+ +fold1_WT_idx001520,test,CC(C)C(=O)C(=O)O,MAVVAAAAGWLLRLRAAGAEGHWRRLPGAGLARGFLHPAATVEDAAQRRQVAHFTFQPDPEPREYGQTQKMNLFQSVTSALDNSLAKDPTAVIFGEDVAFGGVFRCTVGLRDKYGKDRVFNTPLCEQGIVGFGIGIAVTGATAIAEIQFADYIFPAFDQIVNEAAKYRYRSGDLFNCGSLTIRSPWGCVGHGALYHSQSPEAFFAHCPGIKVVIPRSPFQAKGLLLSCIEDKNPCIFFEPKILYRAAAEEVPIEPYNIPLSQAEVIQEGSDVTLVAWGTQVHVIREVASMAKEKLGVSCEVIDLRTIIPWDVDTICKSVIKTGRLLISHEAPLTGGFASEISSTVQEECFLNLEAPISRVCGYDTPFPHIFEPFYIPDKWKCYDALRKMINY,seq_d8a8020dc17dfcce,2-dehydro-d-gluconate +fold1_MD_idx001526,test,CN(CC(=O)O)C(=N)NP(=O)(O)O,MVDQATLDKLEAGFKKLQEASDCKSLLKKHLTKDVFDSIKNKKTGMGATLLDVIQSGVENLPGHPDSGVGIYAPDAESYRTFGPLFDPIIDDYHGGFKLTDKHPPKEWGDINTLVDLDPGGQFIISTRVRCGRSLQGYPFNPCLTAEQYKEMEEKVSSTLSSMEDELKGTYYPLTGMSKATQQQLIDDHFLFKEGDRFLQTANACRYWPTGRGIFHNDAKTFLVWVNEEDHLRIISMQKGGDLKTVYKRLVTAVDNIESKLPFSHDDRFGFLTFCPTNLGTTMRASVHIQLPKLAKDRKVLEDIASKFNLQVRGTRGEHTESEGGVYDISNKRRLGLTEYQAVREMQDGILEMIKMEKAAA,seq_d2122273b759ea31,nad+ +fold1_MD_idx001533,test,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MTAIAPVITIDGPSGAGKGTLCKAMAEALQWHLLDSGAIYRVLALAALHHHVDVASEDALVPLASHLDVRFVSTNGNLEVILEGEDVSGEIRTQEVANAASQVAAFPRVMEALLRRQRAFRELPGLIADGRDMGTVVFPDAPVKIFLDASSEERAHRRMLQLQEKGFSVNFERLLAEIKERDDRDRNRAVAPLVPAADALVLDSTTLSIEQVIEKALQYARQKLALA,seq_0cc3e7f42ddab52f,udpglucose +fold1_MD_idx001537,test,N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(O)n1,MTAIAPVITIDGPSGAGKGTLCKAMAEALQWHLLDSGAIYRVLALAALHHHVDVASEDALVPLASHLDVRFVSTNGNLEVILEGEDVSGEIRTQEVANAASQVAAFPRVREALLRRQRAFRELPGLIADGRSMGTVVFPDAPVKIFLDASSEERAHRRMLQLQEKGFSVNFERLLAEIKERDDRDRNRAVAPLVPAADALVLDSTTLSIEQVIEKALQYARQKLALA,seq_3a4a70d91c9692cb,nad+ +fold1_WT_idx001538,test,O=CCc1ccccc1,MLRAAARFGPRLGRRLLSAAATQAVPAPNQQPEVFCNQIFINNEWHDAVSRKTFPTVNPSTGEVICQVAEGDKEDVDKAVKAARAAFQLGSPWRRMDASHRGRLLNRLADLIERDRTYLAALETLDNGKPYVISYLVDLDMVLKCLRYYAGWADKYHGKTIPIDGDFFSYTRHEPVGVCGQIIPWNFPLLMQAWKLGPALATGNVVVMKVAEQTPLTALYVANLIKEAGFPPGVVNIVPGFGPTAGAAIASHEDVDKVAFTGSTEIGRVIQVAAGSSNLKRVTLELGGKSPNIIMSDADMDWAVEQAHFALFFNQGQCCCAGSRTFVQEDIYDEFVERSVARAKSRVVGNPFDSKTEQGPQVDETQFKKILGYINTGKQEGAKLLCGGGIAADRGYFIQPTVFGDVQDGMTIAKEEIFGPVMQILKFKTIEEVVGRANNSTYGLAAAVFTKDLDKANYLSQALQAGTVWVNCYDVFGAQSPFGGYKMSGSGRELGEYGLQAYTEVKTVTVKVPQKNS,seq_5efb339055093f87,tropinone +fold1_WT_idx001540,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MLRAAARFGPRLGRRLLSAAATQAVPAPNQQPEVFCNQIFINNEWHDAVSRKTFPTVNPSTGEVICQVAEGDKEDVDKAVKAARAAFQLGSPWRRMDASHRGRLLNRLADLIERDRTYLAALETLDNGKPYVISYLVDLDMVLKCLRYYAGWADKYHGKTIPIDGDFFSYTRHEPVGVCGQIIPWNFPLLMQAWKLGPALATGNVVVMKVAEQTPLTALYVANLIKEAGFPPGVVNIVPGFGPTAGAAIASHEDVDKVAFTGSTEIGRVIQVAAGSSNLKRVTLELGGKSPNIIMSDADMDWAVEQAHFALFFNQGQCCCAGSRTFVQEDIYDEFVERSVARAKSRVVGNPFDSKTEQGPQVDETQFKKILGYINTGKQEGAKLLCGGGIAADRGYFIQPTVFGDVQDGMTIAKEEIFGPVMQILKFKTIEEVVGRANNSTYGLAAAVFTKDLDKANYLSQALQAGTVWVNCYDVFGAQSPFGGYKMSGSGRELGEYGLQAYTEVKTVTVKVPQKNS,seq_5efb339055093f87,nad+ +fold1_WT_idx001545,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSSSGTPDLPVLLTDLKIQYTKIFINNEWHDSVSGKKFPVFNPATEEELCQVEEGDKEDVDKAVKAARQAFQIGSPWRTMDASERGRLLYKLADLIERDRLLLATMESMNGGKLYSNAYLNDLAGCIKTLRYCAGWADKIQGRTIPIDGNFFTYTRHEPIGVCGQIIPWNFPLVMLIWKIGPALSCGNTVVVKPAEQTPLTALHVASLIKEAGFPPGVVNIVPGYGPTAGAAISSHMDIDKVAFTGSTEVGKLIKEAAGKSNLKRVTLELGGKSPCIVLADADLDNAVEFAHHGVFYHQGQCCIAASRIFVEESIYDEFVRRSVERAKKYILGNPLTPGVTQGPQIDKEQYDKILDLIESGKKEGAKLECGGGPWGNKGYFVQPTVFSNVTDEMRIAKEEIFGPVQQIMKFKSLDDVIKRANNTFYGLSAGVFTKDIDKAITISSALQAGTVWVNCYGVVSAQCPFGGFKMSGNGRELGEYGFHEYTEVKTVTVKISQKNS,seq_e7d06c2ec444ae0f,nadh +fold1_WT_idx001549,test,CCC=O,MSSPAQPAVPAPLANLKIQHTKIFINNEWHDSVSGKKFPVLNPATEEVICHVEEGDKADVDKAVKAARQAFQIGSPWRTMDASERGRLLNKLADLMERDRLLLATIEAINGGKVFANAYLSDLGGSIKALKYCAGWADKIHGQTIPSDGDIFTFTRREPIGVCGQIIPWNFPLLMFIWKIGPALSCGNTVVVKPAEQTPLTALHMASLIKEAGFPPGVVNIVPGYGPTAGAAISSHMDVDKVAFTGSTQVGKLIKEAAGKSNLKRVTLELGGKSPCIVFADADLDIAVEFAHHGVFYHQGQCCVAASRIFVEESVYDEFVRKSVERAKKYVLGNPLTQGINQGPQIDKEQHDKILDLIESGKKEGAKLECGGGRWGNKGFFVQPTVFSNVTDEMRIAKEEIFGPVQQIMKFKSIDDVIKRANNTTYGLAAGVFTKDLDRAITVSSALQAGVVWVNCYMILSAQCPFGGFKMSGNGRELGEHGLYEYTELKTVAMKISQKNS,seq_e12114bda7d536a2,"5alpha-androstane-3alpha,17beta-diol" +fold1_WT_idx001556,test,CCCCCC=O,MSVITEQNTYLNFINGEWVKSQSGDMVKVENPADVNDIVGYVQNSTAEDVERAVTAANEAKTAWRKLTGAERGQYLYKTADIMEQRLEEIAACATREMGKTLPEAKGETARGIAILRYYAGEGMRKTGDVIPSTDKDALMFTTRVPLGVVGVISPWNFPVAIPIWKMAPALVYGNTVVIKPATETAVTCAKIIACFEEAGLPAGVINLVTGPGSVVGQGLAEHDGVNAVTFTGSNQVGKIIGQAALARGAKYQLEMGGKNPVIVADDADLEAAAEAVITGAFRSTGQKCTATSRVIVQSGIYERFKEKLLQRTKDITIGDSLKEDVWMGPIASKNQLDNCLSYIEKGKQEGASLLIGGEKLENGKYQNGYYVQPAIFDNVTSEMTIAQEEIFGPVIALIKVDSIEEALNIANDVKFGLSASIFTENIGRMLSFIDEIDAGLVRINAESAGVELQAPFGGMKQSSSHSREQGEAAKDFFTAIKTVFVKP,seq_5703aa9c6e784051,nadp+ +fold1_MD_idx001567,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MPFPVTTQGSQQTQPPQKHYGITSPISLAAPKETDCLLTQKLVETLKPFGVFEEEEELQRRILILGKLNNLVKEWIREISESKNLPQSVIENVGGKIFTFGSYRLGVHTKGADIDALCVAPRHVDRSDFFTSFYDKLKLQEEVKDLRAVEEAFVPVIKLCFDGIEIDILFARLALQTIPEDLDLRDDSLLKNLDIRCIRSLNGCRVTDEILHLVPNIDNFRLTLRAIKLAAKRHNIYSNILGFLGGVSWAMLVARTCQLYPNAIASTLVHKFFLVFSKWEWPNPVLLKQPEECNLNLPVWDPRVNPSDRYHLMPIITPAYPQQNSTYNVSVSTRMVMVEEFKQGLAITDEILLSKAEWSKLFEAPNFFQKYKHYIVLLASAPTEKQRLEWVGLVESKIRILVGSLEKNEFITLAHVNPQSFPAPKENPDKEEFRTMWVIGLVFKKTENSENLSVDLTYDIQSFTDTVYRQAINSKMFEVDMKIAAMHVKRKQLHQLLPSHVLQKKKKHSTEGVKLTPLNDSSLDLSMDSDNSMSVPSPTSAMKTSPLNSSGSSQGRNSPAPAVTAASVTNIQATEVSLPQINSSESSGGTSSESIPQTATQPAISSPPKPTVSRVVSSTRLVNPPPRPSGNAAAKIPNPIVGVKRTSSPHKEESPKKTKTEEDETSEDANCLALSGHDKTETKEQLDTETSTTQSETIQTATSLLASQKTSSTDLSDIPALPANPIPVIKNSIKLRLNR,seq_42a7ba921fef070c,sn-glycerol 1-phosphate +fold1_MD_idx001570,test,[Mg+2],MPFPVTTQGSQQTQPPQKHYGITSPISLAAPKETDCLLTQKLVETLKPFGVFEEEEELQRRILILGKLNNLVKEWIREISESKNLPQSVIENVGGKIFTFGSYRLGVHTKGADIDALCVAPRHVDRSDFFTSFYDKLKLQEEVKDLRAVEEAFVPAIKLCFDGIEIDILFARLALQTIPEDLDLRDDSLLKNLDIRCIRSLNGCRVTDEILHLVPNIDNFRLTLRAIKLWAKRHNIYSNILGFLGGVSWAMLVARTCQLYPNAIASTLVHKFFLVFSKWEWPNPVLLKQPEECNLNLPVWDPRVNPSDRYHLMPIITPAYPQQNSTYNVSVSTRMVMVEEFKQGLAITDEILLSKAEWSKLFEAPNFFQKYKHYIVLLASAPTEKQRLEWVGLVESKIRILVGSLEKNEFITLAHVNPQSFPAPKENPDKEEFRTMWVIGLVFKKTENSENLSVDLTYDIQSFTDTVYRQAINSKMFEVDMKIAAMHVKRKQLHQLLPSHVLQKKKKHSTEGVKLTPLNDSSLDLSMDSDNSMSVPSPTSAMKTSPLNSSGSSQGRNSPAPAVTAASVTNIQATEVSLPQINSSESSGGTSSESIPQTATQPAISSPPKPTVSRVVSSTRLVNPPPRPSGNAAAKIPNPIVGVKRTSSPHKEESPKKTKTEEDETSEDANCLALSGHDKTETKEQLDTETSTTQSETIQTATSLLASQKTSSTDLSDIPALPANPIPVIKNSIKLRLNR,seq_2ec84d29ec105b56,sn-glycerol 1-phosphate +fold1_WT_idx001574,test,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)/C=C/c1ccc(O)c(O)c1,MPVDVASPAGKTVCVTGAGGYIASWIVKILLERGYTVKGTVRNPDDPKNTHLRELEGGKERLILCKADLQDYEALKAAIDGCDGVFHTASPVTDDPEQMVEPAVNGAKFVINAAAEAKVKRVVITSSIGAVYMDPNRDPEAVVDESCWSDLDFCKNTKNWYCYGKMVAEQAAWETAKEKGVDLVVLNPVLVLGPPLQPTINASLYHVLKYLTGSAKTYANLTQAYVDVRDVALAHVLVYEAPSASGRYLLAESARHRGEVVEILAKLFPEYPLPTKCKDEKNPRAKPYKFTNQKIKDLGLEFTSTKQSLYDTVKSLQEKGHLAPPPPPPSASQESVENGIKIGS,seq_7a348f4aa5187276,1-deoxy-d-xylulose 5-phosphate +fold1_WT_idx001578,test,CCCCCCCC=O,MATTNGAVENGQPDGKPPALPRPIRNLEVKFTKIFINNDWHESKSGRKFATYNPSTLEKICEVEEGDKPDVDKAVEAAQAAFQRGSPWRRLDALSRGQLLHQLADLVERDRAILATLETMDTGKPFLHAFFVDLEGCIKTFRYFAGWADKIQGRTIPTDDNVVCFTRHEPIGVCGAITPWNFPLLMLAWKLAPALCCGNTVVLKPAEQTPLTALYLASLIKEVGFPPGVVNIVPGFGPTVGAAISSHPQINKIAFTGSTEVGKLVREAASRSNLKRVTLELGGKNPCIVCADADLDLAVECAHQGVFFNQGQCCTAASRVFVEEQVYGEFVRRSVEFAKKRPVGDPFDAKTEQGPQIDQKQFDKILELIESGKKEGAKLECGGSAMEDRGLFIKPTVFSDVTDNMRIAKEEIFGPVQPILKFKNLEEVIKRANSTDYGLTAAVFTKNLDKALKLAAALESGTVWINCYNAFYAQAPFGGFKMSGNGRELGEYALAEYTEVKTVTIKLEEKNP,seq_40a0a68d9140bfc2,1-deoxy-d-xylulose 5-phosphate +fold1_MD_idx001578,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MPFPVTTQGSQQTQPPQKHYGITSPISLAAPKETDCLLTQKLVETLKPFGVFEEEEELQRRILILGKLNNLVKEWIREISESKNLPQSVIENVGGKIFTFGSYRLGVHTKGADIDALCVAPRHVDRSDFFTSFYDKLKLQEEVKDLRAVEEAFVPVIKLCFDGIEIDILFARLALQTIPEDLDLRDDSLLKNLDIRCIRSLNGCRVTDEILHLVPNIDNFRLTLRAIKLWAARHNIYSNILGFLGGVSWAMLVARTCQLYPNAIASTLVHKFFLVFSKWEWPNPVLLKQPEECNLNLPVWDPRVNPSDRYHLMPIITPAYPQQNSTYNVSVSTRMVMVEEFKQGLAITDEILLSKAEWSKLFEAPNFFQKYKHYIVLLASAPTEKQRLEWVGLVESKIRILVGSLEKNEFITLAHVNPQSFPAPKENPDKEEFRTMWVIGLVFKKTENSENLSVDLTYDIQSFTDTVYRQAINSKMFEVDMKIAAMHVKRKQLHQLLPSHVLQKKKKHSTEGVKLTPLNDSSLDLSMDSDNSMSVPSPTSAMKTSPLNSSGSSQGRNSPAPAVTAASVTNIQATEVSLPQINSSESSGGTSSESIPQTATQPAISSPPKPTVSRVVSSTRLVNPPPRPSGNAAAKIPNPIVGVKRTSSPHKEESPKKTKTEEDETSEDANCLALSGHDKTETKEQLDTETSTTQSETIQTATSLLASQKTSSTDLSDIPALPANPIPVIKNSIKLRLNR,seq_d93b92f814a1e193,1-deoxy-d-xylulose 5-phosphate +fold1_MD_idx001580,test,CC(O)=N[C@H]1C(OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1O,MTDTKQLFIEAGQSQLFHNWESLSRKDQEELLSNLEQISSKRSPAKLLEDCQNAIKFSLANSSKDTGVEISPLPPTSYESLIGNSKKENEYWRLGLEAIGKGEVAVILMAGAQGTRLGSSQPKGCYDIGLPSKKSLFQIQAEKLIRLQDMVKDKKVEIPWYIMTSGPTRAATEAYFQEHNYFGLNKEQITFFNQGTLPAFDLTGKHFLMKDPVNLSQSPDGNGGLYRAIKENKLNEDFDRRGIKHVYMYCVDNVLSKIADPVFIGFAIKHGFELATKAVRKRDAHESVGLIATKNEKPCVIEYSEISNELAEAKDKDGLLKLRAGNIVNHYYLVDLLKRDLDQWCENMPYHIAKKKIPAYDSVTGKYTKPTEPNGIKLEQFIFDVFDTVPLNKFGCLEVDRCKEFSPLKNGPGSKNDNPETSRLAYLKLGTSWLEDAGAIVKDGVLVEVSSKLSYAGENLSQFKGKVFDRSGIVLEK,seq_f23a1e864edae78c,nadph +fold1_WT_idx001584,test,CCC=O,MSERVKVAILGSGNIGTDLMYKLLKNPGHMELVAVVGIDPKSEGLARARALGLEASHEGIAYILERPEIKIVFDATSAKAHVRHAKLLREAGKIAIDLTPAARGPYVVPPVNLKEHLDKDNVNLITCGGQATIPLVYAVHRVAPVLYAEMVSTVASRSAGPGTRQNIDEFTFTTARGLEAIGGAKKGKAIIILNPAEPPILMTNTVRCIPEDEGFDREAVVASVRAMEREVQAYVPGYRLKADPVFERLPTPWGERTVVSMLLEVEGAGDYLPKYAGNLDIMTASARRVGEVFAQHLLGKPVEEVVA,seq_3d6708749a56438d,nadph +fold1_MD_idx001586,test,CC(O)=N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1O,MLNNAMSVVILAAGKGTAMYSDLPKVLHTLAGKAMVQHVIDAANELGAAHVHLVYGHGGDLLKQALKDDNLNWVLQAEQLGTGHAMQQAAPFFADDEDILMLYGDVPLISVETLQRLRDAKPQGGIGLLTVKLDDPTGYGRITRENGKVTGIVEHKDATDEQRQIQEINTGILIANGADMKRWLAKLTNNNAQGEYYITDIIALAYQEGREIVAVHPQRLSEVEGVNNRLQLSRLERVYQSEQAEKLLLAGVMLRDPARFDLRGTLTHGRDVEIDTNVIIEGNVTLGHRVKIGTGCVIKNSVIGDDCEISPYTVVEDANLAAACTIGPFARLRPGAELLEGAHVGNFVEMKKARLGKGSKAGHLTYLGDAEIGDNVNIGAGTITCNYDGANKFKTIIGDDVFVGSDTQLVAPVTVGKGATIAAGTTVTRNVGENALAISRVPQTQKEGWRRPVKKK,seq_b7ca5fe6a78be1fd,nadph +fold1_MD_idx001587,test,CC(O)=N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1O,MLNNAMSVVILAAGKGTRMYSDLPAVLHTLAGKAMVQHVIDAANELGAAHVHLVYGHGGDLLKQALKDDNLNWVLQAEQLGTGHAMQQAAPFFADDEDILMLYGDVPLISVETLQRLRDAKPQGGIGLLTVKLDDPTGYGRITRENGKVTGIVEHKDATDEQRQIQEINTGILIANGADMKRWLAKLTNNNAQGEYYITDIIALAYQEGREIVAVHPQRLSEVEGVNNRLQLSRLERVYQSEQAEKLLLAGVMLRDPARFDLRGTLTHGRDVEIDTNVIIEGNVTLGHRVKIGTGCVIKNSVIGDDCEISPYTVVEDANLAAACTIGPFARLRPGAELLEGAHVGNFVEMKKARLGKGSKAGHLTYLGDAEIGDNVNIGAGTITCNYDGANKFKTIIGDDVFVGSDTQLVAPVTVGKGATIAAGTTVTRNVGENALAISRVPQTQKEGWRRPVKKK,seq_e8f48a8d9f3b47d8,nadph +fold1_MD_idx001589,test,O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,MQFALALDTNSGPHQIRSCEGDGIDRLEKLSIGGRKQEKALRNRCFGGRVAATTQCILTSDACPETLHSQTQSSRKNYADANRVSAIILGGGTGSQLFPLTSTRATPAVPVGGCYRLIDIPMSNCFNSGINKIFVMSQFNSTSLNRHISRTYLEGGINFADGSVQVLAATQMPEEPAGWFQGTADSIRKFIWVLEDYYSHKSIDNIVILSGDQLYRMNYMELVQKHVEDDADITISCAPVDESRASKNGLVKIDHTGRVLQFFEKPKGADLNSMRVETNFLSYAIDDAQKYPYLASMGIYVFKKDALLDLLKSKYTQLHDFGSEILPRAVLDHSVQACIFTGYWEDVGTIKSFFDANLALTEQPSKFDFYDPKTPFFTAPRCLPPTQLDKCKMKYAFISDGCLLRECNIEHSVIGVCSRVSSGCELKDSVMMGADTYETEEEASKLLLAGKVPVGIGRNTKIRNCIIDMNARIGKNVVITNSKGIQEADHPEEGYYIRSGIVVILKNATINDGSVI,seq_bbd58db7cf9185d2,pyruvate +fold1_WT_idx001591,test,Cc1cc(C=O)ccc1O,MSQRLAAYENMSLQLIAGEWRVGKAGRDLDVLDPFTQEKLLQIPLANREDLDEAYRSARQAQVAWAACGPSERAQVMLNAVRIFDERRDEIIDWIIRESGSTRIKAQIEWGAARAITQESASLPSRVHGRILASDVPGKESRVYREPLGVIGIISPWNFPLHLTARSLAPALALGNACVIKPASDTPVTGGLLLAHIFEEAGLPKGVLSVVVGSGSEIGDAFVEHEVPGFISFTGSTQVGRNIGRIAAGGEHLKHVALELGGNSPFVVLADADLDQAVNAAVVGKFLHQGQICMAINRIIVEDSVYDEFVNRYAERVKSLPYGDPSKPETVVGPVINAKQLAGLQDKIATAKSEGARVMVEGEAQGNVLPPHVFADVTADMEIAREEIFGPLVGIQRARDEAHALELANSSEYGLSSAVFTSSLERGVKFARGIRAGMTHINDIPVNDEPNAPFGGEKNSGLGRFNGDWAIEEFTTDHWITVQHAPRRYPF,seq_9e95ce4b44b47b68,pyruvate +fold1_WT_idx001610,test,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MCRFLISTPFSRRRGERKAEAGRMARSVSYVSAAKLLAMARSNPRVAIIDVRDEERSYQAHIGGSHHFSSRSFAARLPELARATGDKDTVVFHCALSKVRGPSCAKMFSDYLSETKEESGTKNIMVLERGFNGWELSGQPVCRCTDAPCKGTCSPEEPEL,seq_5038ce0a4cdecb08,l-lactate +fold1_MD_idx001612,test,O=P(O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO,MNKNKNIGIILAGGVGSRMGLGYPKQFSKIAGKTALEHTLAIFQEHKEIDEIIIVSERTSYRRIEDIVSKLDFSKVNRIIFGGKERSDSTLSAITALQDEPENTKLIIHDAVRPLLATEIISECIAKLDKYNAVDVAIPAVDTIVHVNNDTQEIIKIPKRAEYYQGQTPQAFKLGTLKKAYDIYTQGGIEGTCDCSIVLKTLPEERVGIVSGSETNIKLTRPVDLFIADKLFQSRSHFSLRNITSIDRLYDMKDQVLVVIGGSYGIGAHIIDIAKKFGIKTYSLSRSNGVDVGDVKSIEKAFAEIYAKEHKIDHIVNTAAVLNHKTLVSMSYEEILTSINVNYTGMINAVITAYPYLKQTHGSFLGFTSSSYTRGRPFYAIYSSAAAAVVNLTQAISEEWLPDNIKINCVNPERTKTPMRTKAFGIEPEGTLLDAKTVAFASLVVLASRETGNIIDVVLKDEEYITNILADLYK,seq_b98c48181cd8a351,nadh +fold1_MD_idx001615,test,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MATTHLDVCAVVPAAGFGRRMQTECPKQYLSIGNQTILEHSVYALLAHPRVKRVVIAISPGDSRFAQLPLANHPQITVVDGGDERADSVLAGLKAAGDAQWVLVHDAAAPCLHQDDLARLLALSETSRTGGILAAPVRDTMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGAAITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT,seq_b1a5d3081c57ae89,nadh +fold1_MD_idx001619,test,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MATTHLDVCAVVPAAGFGRKMQTECPKQYLSIGNQTILEHSVHALLAHPRVKRVVIAISPGDSRFAQLPLANHPRITVVDGGEERADSVLAGLKAAGDAQWVLVHDAARPCLHQDDLARLLALSETSRTGGILAAPVRDTMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGATITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT,seq_77ef9a7b06150703,nad+ +fold1_WT_idx001623,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MVAELTALRDQIDEVDKALLNLLAKRLELVAEVGEVKSRFGLPIYVPEREASMLASRRAEAEALGVPPDLIEDVLRRVMRESYSSENDKGFKTLCPSLRPVVIVGGGGQMGRLFEKMLTLSGYQVRILEQHDWDRAADIVADAGMVIVSVPIHVTEQVIGKLPPLPKDCILVDLASVKNGPLQAMLVAHDGPVLGLHPMFGPDSGSLAKQVVVWCDGRKPEAYQWFLEQIQVWGARLHRISAVEHDQNMAFIQALRHFATFAYGLHLAEENVQLEQLLALSSPIYRLELAMVGRLFAQDPQLYADIIMSSERNLALIKRYYKRFGEAIELLEQGDKQAFIDSFRKVEHWFGDYAQRFQSESRVLLRQANDNRQ,seq_73ec3f9bf07526b1,3-acetylpyridine-adenine dinucleotide +fold1_MD_idx001626,test,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MATTHLDVCAVVPAAGFGRRMQTECPKQYLSIGNQTILEHSVHALLAHPRVKRVVIAISPGDSRFAQLPLANHPQITVVDGGDERADSVLAGLKAAGDAQWVLVHDAARPCLHQDDLARLLALSETSRTGGILAAPVRDVMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGATITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT,seq_bcd9b02088f91e6c,pyruvate +fold1_WT_idx001633,test,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@@H]1O,MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAHVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY,seq_d446e9e7dd34dcb0,nadh +fold1_MD_idx001635,test,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MATTHLDVCAVVPAAGFGKRMQTECPKQYLSIGNQTILEHSVHALLAHPRVKRVVIAISPGDSRFAQLPLANHPQITVVDGGDERADSVLAGLKAAGDAQWVLVHDAARPCLHQDDLARLLALSETSRTGGILAAPVRDTMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGATITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT,seq_bc18428459cd1425,nadh +fold1_MD_idx001636,test,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MATTHLDVCAVVPAAGFGKRMQTECPKQYLSIGNQTILEHSVYALLAHPRVKRVVIAISPGDSRFAQLPLANHPQITVVDGGDERADSVLAGLKAAGDAQWVLVHDAARPCLHQDDLARLLALSETSRTGGILAAPVRDTMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGAAITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT,seq_60a1ce84a30cb2cc,nadh +fold1_MD_idx001637,test,N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(O)n1,MKEFYLTVEQIGDSIFERYIDSNGRERTREVEYKPSLFAHCPESQATKYFDIYGKPCTRKLFANMRDASQWIKRMEDIGLEALGMDDFKLAYLSDTYNYEIKYDHTKIRVANFDIEVTSPDGFPEPSQAKHPIDAITHYDSIDDRFYVFDLLNSPYGNVEEWSIEIAAKLQEQGGDEVPSEIIDKIIYMPFDNEKELLMEYLNFWQQKTPVILTGWNVESFDIPYVYNRIKNIFGESTAKRLSPHRKTRVKVIENMYGSREIITLFGISVLDYIDLYKKFSFTNQPSYSLDYISEFELNVGKLKYDGPISKLRESNHQRYISYNIIDVYRVLQIDAKRQFINLSLDMGYYAKIQIQSVFSPIKTWDAIIFNSLKEQNKVIPQGRSHPVQPYPGAFVKEPIPNRYKYVMSFDLTSLYPSIIRQVNISPETIAGTFKVAPLHDYINAVAERPSDVYSCSPNGMMYYKDRDGVVPTEITKVFNQRKEHKGYMLAAQRNGEIIKEALHNPNLSVDEPLDVDYRFDFSDEIKEKIKKLSAKSLNEMLFRAQRTEVAGMTAQINRKLLINSLAGALGNVWFRYYDLRNATAITTFGQMALQWIERKVNEYLNEVCGTEGEAFVLYGDTDSIYVSADKIIDKVGESKFRDTNHWVDFLDKFARERMEPAIDRGFREMCEYMNNKQHLMFMDREAIAGPPLGSKGIGGFWTGKKRYALNVWDMEGTRYAEPKLKIMGLETQKSSTPKAVQKALKECIRRMLQEGEESLQEYFKEFEKEFRQLNYISIASVSSANNIAKYDVGGFPGPKCPFHIRGILTYNRAIKGNIDAPQVVEGEKVYVLPLREGNPFGDKCIAWPSGTEITDLIKDDVLHWMDYTVLLEKTFIKPLEGFTSAAKLDYEKKASLFDMFDF,seq_68bd474172a4100d,nadh +fold1_MD_idx001646,test,N=c1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O3)c2[nH]1,MKEFYLTVEQIGDSIFERYIDSNGRERTREVEYKPSLFAHCPESQATKYFDIYGKPCTRKLFANMRDASQWIKRMEDIGLEALGMDDFKLAYLSDTYNYEIKYDHTKIRVANFDIEVTSPDGFPEPSQAKHPIDAITHYDSIDDRFYVFDLLNSPYGNVEEWSIEIAAKLQEQGGDEVPSEIIDKIIYMPFDNEKELLMEYLNFWQQKTPVILTGWNVESFAIPYVYNRIKNIFGESTAKRLSPHRKTRVKVIENMYGSREIITLFGISVLDYIDLYKKFSFTNQPSYSLDYISEFELNVGKLKYDGPISKLRESNHQRYISYNIIAVYRVLQIDAKRQFINLSLDMGYYAKIQIQSVFSPIKTWDAIIFNSLKEQNKVIPQGRSHPVQPYPGAFVKEPIPNRYKYVMSFDLTSLYPSIIRQVNISPETIAGTFKVAPLHDYINAVAERPSDVYSCSPNGMMYYKDRDGVVPTEITKVFNQRKEHAGYMLAAQRNGEIIKEALHNPNLSVDEPLDVDYRFDFSDEIKEKIKKLSAKSLNEMLFRAQRTEVAGMTAQINRKLLINSLYGALGNVWFRYYDLRNATAITTFGQMALQWIERKVNEYLNEVCGTEGEAFVLYGDTDSIYVSADKIIDKVGESKFRDTNHWVDFLDKFARERMEPAIDRGFREMCEYMNNKQHLMFMDREAIAGPPLGSKGIGGFWTGKKRYALNVWDMEGTRYAEPKLKIMGLETQKSSTPKAVQKALKECIRRMLQEGEESLQEYFKEFEKEFRQLNYISIASVSSANNIAKYDVGGFPGPKCPFHIRGILTYNRAIKGNIDAPQVVEGEKVYVLPLREGNPFGDKCIAWPSGTEITDLIKDDVLHWMDYTVLLEKTFIKPLEGFTSAAKLDYEKKASLFDMFDF,seq_c5e65526a4261d2e,3-hydroxypyruvate +fold1_WT_idx001650,test,C=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MAFNSADINSFRDIWVFCEQREGKLINTDFELISEGRKLADERGSKLVGILLGHEVEEIAKELGGYGADKVIVCDHPELKFYTTDAYAKVLCDVVMEEKPEVILIGATNIGRDLGPRCAARLHTGLTADCTHLDIDMNKYVDFLSTSSTLDISSMTFPMEDTNLKMTRPAFGGHLMATIICPRFRPCMSTVRPGVMKKAEFSQEMAQACQVVTRHVNLSDEDLKTKVINIVKETKKIVDLIGAEIIVSVGRGISKDVQGGIALAEKLADAFGNGVVGGSRAVIDSGWLPADHQVGQTGKTVHPKVYVALGISGAIQHKAGMQDSELIIAVNKDETAPIFDCADYGITGDLFKIVPMMIDAIKEGKNA,seq_12292eb0b198525e,pyruvate +fold1_MD_idx001650,test,O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1,MKEFYLTVEQIGDSIFERYIDSNGRERTREVEYKPSLFAHCPESQATKYFDIYGKPCTRKLFANMRDASQWIKRMEDIGLEALGMDDFKLAYLSDTYNYEIKYDHTKIRVANFDIEVTSPDGFPEPSQAKHPIDAITHYDSIDDRFYVFDLLNSPYGNVEEWSIEIAAKLQEQGGDEVPSEIIDKIIYMPFDNEKELLMEYLNFWQQKTPVILTGWNVESFAIPYVYNRIKNIFGESTAKRLSPHRKTRVKVIENMYGSREIITLFGISVLDYIDLYKKFSFTNQPSYSLDYISEFELNVGKLKYDGPISKLRESNHQRYISYNIIAVYRVLQIDAKRQFINLSLDMGYYAKIQIQSVFSPIKTWDAIIFNSLKEQNKVIPQGRSHPVQPYPGAFVKEPIPNRYKYVMSFDLTSLYPSIIRQVNISPETIAGTFKVAPLHDYINAVAERPSDVYSCSPNGMMYYKDRDGVVPTEITKVFNQRAEHKGYMLAAQRNGEIIKEALHNPNLSVDEPLDVDYRFDFSDEIKEKIKKLSAKSLNEMLFRAQRTEVAGMTAQINRKLLINSLYGALGNVWFRYYDLRNATAITTFGQMALQWIERKVNEYLNEVCGTEGEAFVLYGDTDSIYVSADKIIDKVGESKFRDTNHWVDFLDKFARERMEPAIDRGFREMCEYMNNKQHLMFMDREAIAGPPLGSKGIGGFWTGKKRYALNVWDMEGTRYAEPKLKIMGLETQKSSTPKAVQKALKECIRRMLQEGEESLQEYFKEFEKEFRQLNYISIASVSSANNIAKYDVGGFPGPKCPFHIRGILTYNRAIKGNIDAPQVVEGEKVYVLPLREGNPFGDKCIAWPSGTEITDLIKDDVLHWMDYTVLLEKTFIKPLEGFTSAAKLDYEKKASLFDMFDF,seq_2167fc981f9792c0,pyruvate +fold1_WT_idx001652,test,CCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MRIYVCVKQVPDTSGKVAVNPDGTLNRASMAAIINPDDMSAIEQALKLKDETGCQVTALTMGPPPAEGMLREIIAMGADDGVLISAREFGGSDTFATSQIISAAIHKLGLSNEDMIFCGRQAIDGDTAQVGPQIAEKLSIPQVTYGAGIKKSGDLVLVKRMLEDGYMMIEVETPCLITCIQDKAVKPRYMTLNGIMECYSKPLLVLDYEALKDEPLIELDTIGLKGSPTNIFKSFTPPQKGVGVMLQGTDKEKVEDLVDKLMQKHVI,seq_4bedff9bfad5fc4b,2-oxoadipate +fold1_MD_idx001655,test,O=P(O)(O)OCC(O)COP(=O)(O)OCC(O)CO,MSLVVDTNKRKQKGKSFYTEEQKKVMIENTVIKCILKSLKNNLGSLELLISIDSEHQFLEDYQLFLKLKERRSGTESEFPLQNTGSLEYKTEINAHVLPMPVEMGQTYDFYVEFRKKYEDAEQEPLLKRLSAEVNSIERAFHVDQTTELLILPYTTDKGNFSIKVKREAKIIRFDQIEISSEEISITGYAGYLSSENQYRIKNLNLILKKGGETPIEEKFPIKLERKTHGLENMRADGFVPELYDFEVKVPLKEIPFSNEKRYVYRLFMEYICNDDEGTDIQFNSTALVLGDRKNKLKGLVSIIKTNNAPVRYEVFKKKKKQTLGIRVNDYSLKTRMKYFIKGKKKRLVSKIKKITKMRNKLITKTYKSLFMMASRMPVKRKTVIFESFNGKQYSCNPRAIYEYMRENHPEYKMYWSVNKQYSAPFDEKGIPYINRLSLKWLFAMARAEYWVVNSRLPLWIPKPSHTTYLQTWHGTPLKRLAMDMEEVHMPGTNTKKYKRNFIKEASNWDYLISPNGYSTEIFTRAFQFNKTMIESGYPRNDFLHNDNNEETISLIKSRLNIPRDKKVILYAPTWRDDQFYAKGRYKFDLDLDLHQLRQELGNEYIVILRMHYLVAENFDLGPFEGFAYDFSAYEDIRALYMVSDLLITDYSSVFFDFANLKRPMLFFVPDIETYRDKLRGFYFDFEKEAPGPLVKTTEETIEAIKQISSPDYKLPVSFGPFYDKFCYLESGRSSEKVVNTVFKAE,seq_0f4f4e22069d80f0,co2+ +fold1_MD_idx001659,test,[Mg+2],MVFPAKRFCLVPSMEGVRWAFSCGTWLPSRAEWLLAVRSIQPEEKERIGQFVFARDAKAAMAGRLMIRKLVAEKLNIPWNHIRLQRTAKGKPVLAKDSSNPYPNFNFNISHEGDYAVLAAEPELQVGIDIMKTSFPGRGSIPEFFHIMKRKFTNKEWETIRSFKDEWTQLDMFYRNWALKQSFIKAIGVGLGFELQRLEFDLSPLNLDIGQVYKETRLFLDGEEEKEWAFEESKIDEHHFVAVALRKPDGSRHQDVPSQDDSKPTQRQFTILNFNDLMSSAVPMTPEDPSFWDCFCFTEEIPIRNGTKS,seq_9762f804800b12a7,pyruvate +fold1_WT_idx001661,test,[Na+],MNHSLKPWNTFGIDHNAQHIVCAEDEQQLLNAWQYATAEGQPVLILGEGSNVLFLEDYRGTVIINRIKGIEIHDEPDAWYLHVGAGENWHRLVKYTLQEGMPGLENLALIPGCVGSSPIQNIGAYGVELQRVCAYVDSVELATGKQVRLTAKECRFGYRDSIFKHEYQDRFAIVAVGLRLPKEWQPVLTYGDLTRLDPTTVTPQQVFNAVCHMRTTKLPDPKVNGNAGSFFKNPVVSAETAKALLSQFPTAPNYPQADGSVKLAAGWLIDQCQLKGMQIGGAAVHRQQALVLINEDNAKSEDVVQLAHHVRQKVGEKFNVWLEPEVRFIGASGEVSAVETIS,seq_22b573638e1e37d5,pyruvate +fold1_WT_idx001662,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MNHSLKPWNTFGIDHNAQHIVCAEDEQQLLNAWQYATAEGQPVLILGEGSNVLFLEDYRGTVIINRIKGIEIHDEPDAWYLHVGAGENWHRLVKYTLQEGMPGLENLALIPGCVGSSPIQNIGAYGVELQRVCAYVDSVELATGKQVRLTAKECRFGYRDSIFKHEYQDRFAIVAVGLRLPKEWQPVLTYGDLTRLDPTTVTPQQVFNAVCHMRTTKLPDPKVNGNAGSFFKNPVVSAETAKALLSQFPTAPNYPQADGSVKLAAGWLIDQCQLKGMQIGGAAVHRQQALVLINEDNAKSEDVVQLAHHVRQKVGEKFNVWLEPEVRFIGASGEVSAVETIS,seq_22b573638e1e37d5,pyruvate +fold1_MD_idx001670,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O,MNSELDYYEKFEEVHGILMYKDFVKYWDNVEAFQARPDDLVIATYPKSGTTWVSEIVYMIYKEGDVEKCKEDVIFNRIPFLECRKENLMNGVKQLDEMNSPRIVKTHLPPELLPASFWEKDCKIIYLCRNAKDVAVAFYYFFLMVAGHPNPGSFPEFVEKFMQGQVPYGSWYKHVKSWWEKGKSPRVLFLFYEDLKEDIRKEVIKLIHFLERKPSEELVDRIIHHTSFQEMKNNPSTNYTTLPDEIMNQKLSPFMRKGITGDWKNHFTVALNEKFDKHYEQQMKESTLKFRTEI,seq_f115c72a2e0b0447,nadh +fold1_WT_idx001670,test,O=C([O-])CCC(=O)[O-],MQTFQADLAIVGAGGAGLRAAIAAAQANPNAKIALISKVYPMRSHTVAAEGGSAAVAQDHDSFEYHFHDTVAGGDWLCEQDVVDYFVHHCPTEMTQLELWGCPWSRRPDGSVNVRRFGGMKIERTWFAADKTGFHMLHTLFQTSLQFPQIQRFDEHFVLDILVDDGHVRGLVAMNMMEGTLVQIRANAVVMATGGAGRVYRYNTNGGIVTGDGMGMALSHGVPLRDMEFVQYHPTGLPGSGILMTEGCRGEGGILVNKNGYRYLQDYGMGPETPLGEPKNKYMELGPRDKVSQAFWHEWRKGNTISTPRGDVVYLDLRHLGEKKLHERLPFICELAKAYVGVDPVKEPIPVRPTAHYTMGGIETDQNCETRIKGLFAVGECSSVGLHGANRLGSNSLAELVVFGRLAGEQATERAATAGNGNEAAIEAQAAGVEQRLKDLVNQDGGENWAKIRDEMGLAMEEGCGIYRTPELMQKTIDKLAELQERFKRVRITDTSSVFNTDLLYTIELGHGLNVAECMAHSAMARKESRGAHQRLDEGCTERDDVNFLKHTLAFRDADGTTRLEYSDVKITTLPPAKRVYGGEADAADKAEAANKKEKANG,seq_ed22cae9943253ff,nadh +fold1_WT_idx001674,test,O=C([O-])/C=C/C(=O)[O-],MLNAARGLAIRLSTRRALSYSGPCCAAKTSNIAEYKVVDHAFDAVVVGAGGAGLRAAMGLSEGGLKTAVITKLFPTRSHTVAAQGGVNAALGNMNPDDWRWHFYDTVKGSDWLGDQDAIHYMTREAVRAVIELENYGMPFSRTADGKIYQRAFGGQSNDFGRGGQAHRTCCVADRTGHSMLHTLYGSSLQYNCQYFIEFFALDLIMDKGACVGVVAMDLEDGTIHRFRSKNTVLATGGYGRAFFSCTSAHTCTGDGTALATRAGIGNSDMEFVQFHPTGIYGAGCLITEGSRGEGGFLVNSKGERFMERYAPNAKDLASRDVVSRAMTVEIMEGRGVGPEKDHIYLQLHHLPVEQLLTRLPGISETAKIFAGVDVAKEPIPVIPTVHYNMGGVPTNYMGQVLKYTRAKGDQLVPGLYAAGEAAAHSVHGANRLGANSLLDLVIFGRACALSILKNTKPGETPPDLPANAGEASIANLDKMRHANGDIPTAELRLQMQKTMQKHAAVFRRGDILAEGVEKMKGLYKDLKHLKTTDRGLVWNSDLIETLELQNLMLNAMQTIVAAENRKESRGAHARDDFPNRIDEYDYSKPLEGQVKKPIDQHWRKHSIIYQEPETGKVTLDYRPVIDKTLDKSETDWVPPKVRSY,seq_11221e8ba277b33a,3-hydroxypyruvate +fold1_WT_idx001684,test,CCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MAATLLARACGLVRGAPWPWGWRRLHTVYQSVELPETHQMLRQTCRDFAEKELFPIAAQVDKEHRFPAAQVKKMGELGLMAMNVPEELSGAGLDYLAYSIAMEEISRGCASTGVIMSVNNSLYLGPILKFGTKEQKQQWVAPFTSGDKIGCFALSEPGNGSDAGAAATTARADGDSWVLSGTKAWITNAWEASAVVVFASTDRSLHNKGISAFLVPMPTPGLTLGKKEDKLGIRASSTANLIFEDRRIPKDSLLGEPGLGFKIAMQTLDTGRIGIASQALGIAQAALDCAVTYAENRSAFGAPLTKLQAIQFKLADMALALESARLLTWRAAMLKDNKKPFTKEAAMAKLAASEAATAITHQAMQILGGMGYVKEMPAERHYRDARITEIYEGTSEIQRLVVAGHLLKSYRS,seq_c2a04e33be203c6e,3-hydroxypyruvate +fold1_MD_idx001686,test,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CCC(=O)O,MTERIRNVALRSKVCPAETASELIKHGDVVGTSGFTGAGYPKEVPKALAQRMEAAHDRGEKYQISLITGASTGPQLDGELAKANGVYFRSPFNTDATMRNRINAGETEYFDNHLGQVAGRAVQGNYGKFNIALVEATAITEDGGIVPTSSVGNSQTFLNLAEKVIIEVNEWQNPMLEGIHDIWDGNVSGVPTRDIVPIVRADQRVGGPVLRVNPDKIAAIVRTNDRDRNAPFAAPDETAKAIAGYLLDFFGHEVKQNRLPPSLLPLQSGVGNVANAVLEGLKEGPFENLVGYSEVIQDGMLAMLDSGRMRIASASSFSLSPEAAEEINNRMDFFRSKIILRQQDVSASPGIIRRLGCIAMNGMIEADIYGNVNSTRVMGSKMMNGIGGSGDFARSSYLSIFLSPSTAKGGKISAIVPMAAHVDHIMQDAQIFVTEQGLADLRGLSPVQRAREIISKCAHPDYRPMLQDYFDRALKNSFGKHTPHLLTEALSWHQRFIDTGTMLPS,seq_b1cfb0fda4970b33,nad+ +fold1_WT_idx001687,test,CCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MAAALLARASGPARRALCPRAWRQLHTIYQSVELPETHQMLLQTCRDFAEKELFPIAAQVDKEHLFPAAQVKKMGGLGLLAMDVPEELGGAGLDYLAYAIAMEEISRGCASTGVIMSVNNSLYLGPILKFGSKEQKQAWVTPFTSGDKIGCFALSEPGNGSDAGAASTTARAEGDSWVLNGTKAWITNAWEASAAVVFASTDRALQNKGISAFLVPMPTPGLTLGKKEDKLGIRGSSTANLIFEDCRIPKDSILGEPGMGFKIAMQTLDMGRIGIASQALGIAQTALDCAVNYAENRMAFGAPLTKLQVIQFKLADMALALESARLLTWRAAMLKDNKKPFIKEAAMAKLAASEAATAISHQAIQILGGMGYVTEMPAERHYRDARITEIYEGTSEIQRLVIAGHLLRSYRS,seq_d9cf0e9648297aa8,3-hydroxypyruvate +fold1_MD_idx001694,test,C=CC[N+](C)(C)c1ccc(CCC(=O)CCc2ccc([N+](C)(C)CC=C)cc2)cc1,MRPPQCLLHTPSLASPLLLLLLWLLGGGVGAEGREDAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPGGTGGNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDALSDTPEALINAGDFHGLQVLVGVVKDEGSYFLVYGAPGFSKDNESLISRAEFLAGVRVGVPQVSDLAAEAVVLHYTDWLHPEDPARLREALSDVVGDHNVVCPVAQLAGRLAAQGARVYAYVFEHRASTLSWPLWMGVPHGYEIEFIFGIPLDPSRNYTAEEKIFAQRLMRYWANFARTGDPNEPRDPKAPQWPPYTAGAQQYVSLDLRPLEVRRGLRAQACAFWNRFLPKLLSATDTLDEAERQWKAEFHRWSSYMVHWKNQFDHYSKQDRCSDL,seq_5066e8aa1ee52369,d-lactate +fold1_MD_idx001700,test,O=C(O)Cc1cccc2ccccc12,MEMLEEHRCFEGWQQRWRHDSSTLNCPMTFSIFLPPPRDHTPPPVLYWLSGLTANDENFTTKAGAQRVAAELGIVLVMPDTSPRGEKVANDDGYDLGQGAGFYLNATQPPWATHYRMYDYLRDELPALVQSQFNVSDRCAISGHSMGGHGALIMALKNPGKYTSVSAFAPIVNPCSVPWGIKAFSSYLGEDKNAWLEWDSCALMYASNAQDAIPTLIDQGDNDQFLADQLQPAVLAEAARQKAWPMTLRIQPGYDHSYYFIASFIEDHLRFHAQYLLK,seq_c656b312967243f1,nadh +fold1_WT_idx001711,test,CCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MAARLLLRSLRVLSARSATLPPPSARCSHSGAEARLETPSAKKLTDIGIRRIFSSEHDIFRESVRKFFQEEVIPYHEEWEKAGEVSRELWEKAGKQGLLGINIAEKHGGIGGDLLSTAVTWEEQAYSNCTGPGFSLHSDIVMPYIANYGTKEQIEQFIPQMTAGKCIGAIAMTEPGAGSDLQGVRTNAKRSGSDWILNGSKVFITNGWLSDLVIVVAVTNREARSPAHGISLFLVENGMKGFIKGKKLHKMGMKAQDTAELFFEDVRLPASALLGEENKGFYYLMQELPQERLLIADLAISACEFMFEETRNYVRQRKAFGKTVAHIQTVQHKLAELKTNICVTRAFVDSCLQLHETKRLDSASASMAKYWASELQNTVAYQCVQLHGGWGYMWEYPIAKAYVDARVQPIYGGTNEIMKELIARQIVSDS,seq_65e8b421b2e5b01d,d-lactate +fold1_WT_idx001712,test,Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C,MAARLLLRSLRVLSARSATLPPPSARCSHSGAEARLETPSAKKLTDIGIRRIFSSEHDIFRESVRKFFQEEVIPYHEEWEKAGEVSRELWEKAGKQGLLGINIAEKHGGIGGDLLSTAVTWEEQAYSNCTGPGFSLHSDIVMPYIANYGTKEQIEQFIPQMTAGKCIGAIAMTEPGAGSDLQGVRTNAKRSGSDWILNGSKVFITNGWLSDLVIVVAVTNREARSPAHGISLFLVENGMKGFIKGKKLHKMGMKAQDTAELFFEDVRLPASALLGEENKGFYYLMQELPQERLLIADLAISACEFMFEETRNYVRQRKAFGKTVAHIQTVQHKLAELKTNICVTRAFVDSCLQLHETKRLDSASASMAKYWASELQNTVAYQCVQLHGGWGYMWEYPIAKAYVDARVQPIYGGTNEIMKELIARQIVSDS,seq_65e8b421b2e5b01d,quinate +fold1_MD_idx001714,test,CCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MLRSCAARLRTLGALCLPPVGRRLPGSEPRPELRSFSSEVILKDCSVPNPSWNKDLRLLFDQFMKKCEDGSWKRLPSYKRTPTEWIQDFKTHFLDPKLMKEEQMSQAQLFTRSFDDGLGFEYVMFYNDIEKRMVCLFQGGPYLEGPPGFIHGGAIATMIDATVGMCAMMAGGIVMTANLNINYKRPIPLCSVVMINSQLDKVEGRKFFVSCNVQSVDEKTLYSEATSLFIKLNPAKSLT,seq_0c3ca2d4929c5408,nad+ +fold1_WT_idx001716,test,CCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MAAGFGRCCRVLRSISRFHWRSQHTKANRQREPGLGFSFEFTEQQKEFQATARKFAREEIIPVAAEYDKTGEYPVPLIRRAWELGLMNTHIPENCGGLGLGTFDACLISEELAYGCTGVQTAIEGNSLGQMPIIIAGNDQQKKKYLGRMTEEPLMCAYCVTEPGAGSDVAGIKTKAEKKGDEYIINGQKMWITNGGKANWYFLLARSDPDPKAPANKAFTGFIVEADTPGIQIGRKELNMGQRCSDTRGIVFEDVKVPKENVLIGDGAGFKVAMGAFDKTRPVVAAGAVGLAQRALDEATKYALERKTFGKLLVEHQAISFMLAEMAMKVELARMSYQRAAWEVDSGRRNTYYASIAKAFAGDIANQLATDAVQILGGNGFNTEYPVEKLMRDAKIYQIYEGTSQIQRLIVAREHIDKYKN,seq_adf99399828d42be,nad+ +fold1_WT_idx001723,test,O=C([O-])/C=C/C(=O)[O-],MTASLTTKFLNNTYENPFMNASGVHCMTTQELDELANSKAGAFITKSATTLEREGNPEPRYISVPLGSINSMGLPNEGIDYYLSYVLNRQKNYPDAPAIFFSVAGMSIDENLNLLRKIQDSEFNGITELNLSCPNVPGKPQVAYDFDLTKETLEKVFAFFKKPLGVKLPPYFDFAHFDIMAKILNEFPLAYVNSINSIGNGLFIDVEKESVVVKPKNGFGGIGGEYVKPTALANVRAFYTRLRPEIKVIGTGGIKSGKDAFEHLLCGASMLQIGTELQKEGVKIFERIEKELKDIMEAKGYTSIDQFRGKLNSI,seq_11799e02e8f07cc7,nad+ +fold1_MD_idx001725,test,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccc(O)cc1,MARSITMQQRIEFGDCDPAGIVWFPNYHRWLDAASRNYFIKCGLPPWRQTVVERGIVGTPIVSCNASFVCTASYDDVLTIETCIKEWRRASFVQRHSVSRTTPGGDVQLVMRADEIRVFAMNDGERLRAIEVPADYIELCS,seq_298e472251ad19df,nadph +fold1_WT_idx001726,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MANQRMLGFVHTAQRMPDKRPAAERRQDFAEIYARFSDERANEQANRCSQCGVPFCQVHCPVSNNIPDWLKLTSEGRLEEAYEVSQATNNFPEICGRICPQDRLCEGNCVIEQSTHGAVTIGSVEKYINDTAWDQGWVKPRTPSRELGLSVGVIGAGPAGLAAAEELRAKGYEVHVYDRYDRMGGLLVYGIPGFKLEKSVVERRVKLLADAGVIYHPNFEVGRDASLPELRRKHVAVLVATGVYKARDIKAPGSGLGNIVAALDYLTTSNKVSLGDTVEAYENGSLNAAGKHVVVLGGGDTAMDCVRTAIRQGATSVKCLYRRDRKNMPGSQREVAHAEEEGVEFIWQAAPEGFTGDTVVTGVRAVRIHLGVADATGRQTPQVIEGSEFTVQADLVIKALGFEPEDLPNAFDEPELKVTRWGTLLVDHRTKMTNMDGVFAAGDIVRGASLVVWAIRDGRDAAEGIHAYAKAKAEAPVAVAAE,seq_e2a1e4ab03f3e788,nadph +fold1_WT_idx001734,test,O=C(O)C(=O)Cc1ccccc1,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,seq_0315d793f068a19d,"1,5-anhydro-d-fructose" +fold1_MD_idx001737,test,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,MNLSLSDLHRQVSRLVQQESGDCTGKLRGNVAANKETTFQGLTIASGARESEKVFAQTVLSHVANIVLTQEDTAKLLQSTVKHNLNNYELRSVGNGNSVLVSLRSDQMTLQDAKVLLEAALRQESGARGHVSSHSHSVLHAPGTPVREGLRSHLDPRTPPLPPRERPHTSGHHGAGEARATAPSTVSPYGPEARAELSSRLTTLRNTLAPATNDPRYLQACGGEKLNAFRDIQCCRQTAVRADLNANYIQVGNTRTIACQYPLQSQLESHFRMLAENRTPVLAVLASSSEIANQRFGMPDYFRQSGTYGSITVESKMTQQVGLGDGIMADMYTLTIREAGQKTISVPVVHVGNWPDQTAVSSEVTKALASLVDQTAETKRNMYESKGSSAVADDSKLRPVIHCRAGVGRTAQLIGAMCMNDSRNSQLSVEDMVSQMRVQRNGIMVQKDEQLDVLIKLAEGQGRPLLNS,seq_099b6af9b5404b80,l-homoserine +fold1_MD_idx001738,test,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,MNLSLSDLHRQVSRLVQQESGDCTGKLRGNVAANKETTFQGLTIASGARESEKVFAQTVLSHVANIVLTQEDTAKLLQSTVKHNLNNYELRSVGNGNSVLVSLRSDQMTLQDAKVLLEAALRQESGARGHVSSHSHSVLHAPGTPVREGLRSHLDPRTPPLPPRERPHTSGHHGAGEARATAPSTVSPYGPEARAELSSRLTTLRNTLAPATNDPRYLQACGGEKLNRFRDIQCCRQTAVRADLNANYIQVGNTRTIACQYPLQSQLESHFRMLAENRTPVLAVLASSSEIANQRFGMPDYFRQSGTYGSITVESKMTQQVGLGDGIMADMYTLTIREAGQKTISVPVVHVGNWPDQTAVSSEVTKALASLVDQTAETKRNMYESKGSSAVADDSKLRPVIHCRAGVGRTAQLIGAMCMNDSRNSQLSVEDMVSQMAVQRNGIMVQKDEQLDVLIKLAEGQGRPLLNS,seq_53ac39e9a027ed83,nadph +fold1_MD_idx001743,test,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,MNLSLSDLHRQVSRLVQQESGDCTGKLRGNVAANKETTFQGLTIASGARESEKVFAQTVLSHVANIVLTQEDTAKLLQSTVKHNLNNYELRSVGNGNSVLVSLRSDQMTLQDAKVLLEAALRQESGARGHVSSHSHSVLHAPGTPVREGLRSHLDPRTPPLPPRERPHTSGHHGAGEARATAPSTVSPYGPEARAELSSRLTTLRNTLAPATNDPRYLQACGGEKLNRFRDIQCCRQTAVRADLNANYIQVGNTRTIACQYPLQSQLESHFRMLAENRTPVLAVLASSSEIANQRFGMPDYFRQSGTYGSITVESKMTQQVGLGDGIMADMYTLTIREAGQKTISVPVVHVGNWPDQTAVSSEVTKALASLVDQTAETKRNMYESKGSSAVADDSKLRPVIHCRAGVGRTAQLIGAMCMNDSRNSQLSVEDMVSQMRVQRNGIMVEKDEQLDVLIKLAEGQGRPLLNS,seq_842963309a88cd0c,nad+ +fold1_MD_idx001760,test,CCOP(=O)(OCC)Oc1ccc([N+](=O)[O-])cc1,MQTRRVVLKSAAAAGTLLGGLAGCASVAGSIGTGDRINTVRGPITISEAGFTLTHEHICGSSAGFLRAWPEFFGSRKALAEKAVRGLRRARAAGVRTIVDVSTFDIGRDVSLLAEVSRAADVHIVAATGLWFDPPLSMRLRSVEELTQFFLREIQYGIEDTGIRAGIIKVATTGKATPFQELVLKAAARASLATGVPVTTHTAASQRDGEQQAAIFESEGLSPSRVCIGHSDDTDDLSYLTALAARGYLIGLDNIPHSAIGLEDNASASALLGIRSWQTRALLIKALIDQGYMKQILVSNDWLFGFSSYVTNIMDVMDRVNPDGMAFIPLRVIPFLREKGVPQETLAGITVTNPARFLSPTLRAS,seq_c657504b6f99a332,5alpha-androstane-3alpha-ol-17-one +fold1_MD_idx001767,test,CC(O)=N[C@@H]1[C@@H](O)C[C@](Oc2ccc3c(C)cc(=O)oc3c2)(C(=O)O)O[C@H]1C(O)[C@H](O)CO,MLPSTVQTLTLLLTSGGVLLSLYVSASLSYLLYSDVLLKFSSTKTTAPTMSLECTNASNAQTVNHSATKEMTFPPPEPEWTYPRLSCQGSTFQKALLISPHRFGEIKGNSAPLIIREPFVACGPKECRHFALTHYAAQPGGYYNGTRKERNKLRHLVSVKLGKIPTVENSIFHMAAWSGSACHDGREWTYIGVDGPDNDALVKIKYGEAYTDTYHSYAHNILRTQESACNCIGGDCYLMITDGSASGISKCRFLKIREGRIIKEILPTGRVEHTEECTCGFASNKTIECACRDNSYTAKRPFVKLNVETDTAEIRLMCTKTYLDTPRPDDGSIAGPCESNGDKWLGGIKGGFVHQRMASKIGRWYSRTMSKTNRMGMELYVKYDGDPWTDSDALTLSGVMVSIEEPGWYSFGFEIKDKKCDVPCIGIEMVHDGGKDTWHSAATAIYCLMGSGQLLWDTVTGVDMAL,seq_1ff96a354f569483,"5alpha-pregnan-3alpha,20alpha-diol" +fold1_WT_idx001774,test,N[C@H](CCC(=O)O)C(=O)O,MTPKIAIIGEGVIGCSTALQVAQAVPDARVTVLSDRPFEQTCSFGPAGLFRIDDIANREFGKSTFDWFAHLHRTEKGDKTGVKLLSGHIQSDSKERLEQQQKAYGDIVYNFRFLEKREILDLFPNPSEHCIHYTAFASEGNKYVPYLKFQCQARGVEFLHRKVRDLEELANEGYDVIVNCAGLSGGTLAGDDDSVYPIRGVVLDVEAHWHKHFNYKDFITFTIPKENSVVIGSVKQENRWDLEITDVDRKDILERYVALHPAMREPKILGEWSGLRPARKTIRIEKVEKKSEKSGKKYTVVHHYGHGGNGFTLGWGTAVEATKLVKSALNSSKL,seq_04ab2ca0a1865595,20alpha-hydroxy-5beta-pregnan-3-one +fold1_MD_idx001776,test,COc1ccc2c(c1)O[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N2O,MALLAAATLNPTTHLSLRSRAGRNSENLWLRSAASSQKSKGRFCNLTIRAGTPSKPAEPIGPVFTKLKPWQIPKRDWFDKDFLFGASTSAYQIEGAWNEDGKGPSTWDHFCHTYPERISDRTNGDVAANSYHLYEEDVKALKDMGMKVYRFSIAWSRILPDGTGKVNQAGIDYYNKLINSLIDNDIVPYVTIWHWDTPQALEDKYGGFLNRKIVDDYKQFAEVCFKNFGDRVKNWFTFNEPHTYCCFSYGEGIHAPGRCSPGMDCAVPKGDSLREPYTAGHHILLAHAEAVELFKACYNKHGDSKIGMAFDVMGYEPFQDSFLDDQARERSIDYNLGWFLEPVVRGDYPFSMRSLIGDRLPKFTKEEQEKLASSCDIMGLNYYTSRFSKHIDISSDFTPKLNTDDAYASSETKGSDGNDIGPITGTYWIYMYPKGLTDLLLIMKEKYGNPPIFITENGIADVDFDPTMTDPLDDWKRLDYLQRHISAVKDAIDQGADVRGHFTWGLIDNFEWSLGYSSRFGLVYIDKKDGNKRKLKKSAKWFAKFNSVPKRLLKTTNNNATVTVTSVSV,seq_e3065958d9876e07,nadp+ +fold1_WT_idx001790,test,N=C(N)NCCC[C@H](N)C(=O)O,MNVFFMFSLLFLAALGSCADDRNPLAECFQENDYEEFLEIARNGLKATSNPKHVVIVGAGMAGLSAAYVLAGAGHQVTVLEASERPGGRVRTYRNEEAGWYANLGPMRLPEKHRIVREYIRKFDLRLNEFSQENDNAWYFIKNIRKKVGEVKKDPGLLKYPVKPSEAGKSAGQLYEESLGKVVEELKRTNCSYILNKYDTYSTKEYLIKEGDLSPGAVDMIGDLLNEDSGYYVSFIESLKHDDIFAYEKRFDEIVDGMDKLPTAMYRDIQDKVHFNAQVIKIQQNDQKVTVVYETLSKETPSVTADYVIVCTTSRAVRLIKFNPPLLPKKAHALRSVHYRSGTKIFLTCTTKFWEDDGIHGGKSTTDLPSRFIYYPNHNFTNGVGVIIAYGIGDDANFFQALDFKDCADIVFNDLSLIHQLPKKDIQSFCYPSVIQKWSLDKYAMGGITTFTPYQFQHFSDPLTASQGRIYFAGEYTAQAHGWIDSTIKSGLRAARDVNLASENPSGIHLSNDNEL,seq_5d590e3bd8d30824,nadp+ +fold1_WT_idx001791,test,CCCC[C@H](N)C(=O)O,MNVFFMFSLLFLAALGSCADDRNPLAECFQENDYEEFLEIARNGLKATSNPKHVVIVGAGMAGLSAAYVLAGAGHQVTVLEASERPGGRVRTYRNEEAGWYANLGPMRLPEKHRIVREYIRKFDLRLNEFSQENDNAWYFIKNIRKKVGEVKKDPGLLKYPVKPSEAGKSAGQLYEESLGKVVEELKRTNCSYILNKYDTYSTKEYLIKEGDLSPGAVDMIGDLLNEDSGYYVSFIESLKHDDIFAYEKRFDEIVDGMDKLPTAMYRDIQDKVHFNAQVIKIQQNDQKVTVVYETLSKETPSVTADYVIVCTTSRAVRLIKFNPPLLPKKAHALRSVHYRSGTKIFLTCTTKFWEDDGIHGGKSTTDLPSRFIYYPNHNFTNGVGVIIAYGIGDDANFFQALDFKDCADIVFNDLSLIHQLPKKDIQSFCYPSVIQKWSLDKYAMGGITTFTPYQFQHFSDPLTASQGRIYFAGEYTAQAHGWIDSTIKSGLRAARDVNLASENPSGIHLSNDNEL,seq_5d590e3bd8d30824,nadp+ +fold1_MD_idx001793,test,O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,MAFPAGFGWAAATAAYQVEGGWDADGKGPCVWDTFTHQGGERVFKNQTGDVACGSYTLWEEDLKCIKQLGLTHYRFSLSWSRLLPDGTTGFINQKGIDYYNKIIDDLLKNGVTPIVTLYHFDLPQTLEDQGGWLSEAIIESFDKYAQFCFSTFGDRVKQWITINEANYLSVMSYDLGMFPPGIPHFGTGGYQAAHNLIKAHARSWHSYDSLFRKKQKGMVSLSLFAVWLEPADPNSVSDQEAAKRAITFHLDLFAKPIFIDGDYPEVVKSQIASMSQKQGYPSSRLPEFTEEEKKMIKGTADFFAVQYYTTRLIKYQENKKGELGILQDAEIEFFPDPSWKNVDWIYVVPWGVCKLLKYIKDTYNNPVIYITENGFPQSDPAPLDDTQRWEYFRQTFQELFKAIQLDKVNLQVYCAWSLLDNFEWNQGYSSRFGLFHVDFEDPARPRVPYTSAKEYAKIIRNNGLEAHL,seq_a028a72a1c1005a1,nadh +fold1_MD_idx001796,test,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,MAFPAGFGWAAATAAYQVEGGWDADGKGPCVWDTFTHQGGERVFKNQTGDVACGSYTLWEEDLKCIKQLGLTHYRFSLSWSRLLPDGTTGFINQKGIDYYNKIIDDLLKNGVTPIVTLYHFDLPQTLEDQGGWLSEAIIESFDKYAQFCFSTFGDRVKQWITINEANYLSVMSYDLGMFPPGIPHFGTGGYQAAHNLIKAHARSWHSYDSLFRKKQKGMVSLSLFAVWLEPADPNSVSDQEAAKRAITFHLDLFAKPIFIDGDYPEVVKSQIASMSQKQGYPSSRLPEFTEEEKKMIKGTADFFAVQYYTTRLIKYQENKKGELGILQDAEIEFFPDPSWKNVDWIYVVPWGVCKLLKYIKDTYNNPVIYITENGFPQSDPAPLDDTQRWEYFRQTFQELFKAIQLDKVNLQVYCAWSLLDNFEWNQGYSSRFGLFHVDFEDPARPRVPYTSAKEYAKIIRNNGLEAHL,seq_a028a72a1c1005a1,oxaloacetate +fold1_WT_idx001799,test,NCC[C@H](N)C(=O)O,MNDFLLLLLVLFLGVPRSENHVINLEECFQEPEYENWLATASHGLTKTLNPKKIVIVGAGISGLTAAKLFREAGHEVVILEASDRVGGRIKTHREDGWYVDVGPMRVPQTHRIVREYIKKFNISLNPFRQTDENAWYLIKHVRQKMSANNPENFGYQLNPNERGKSASQLFDETLDKVTDDCTLQKEKYDSFSTKEYLIKEGKLSTGAVEMIGDFLNEEAGFHNSFLISVMDHFLFLNNSFDEITGGFDQLPERFFKDMDSIVHLNSTVEKIVHINNKVTVFYEGLSTNMRLVADYVLITATARATRLIKFVPPLSIPKTRALRSLIYASATKIILVCTDKFWEKDGIHGGRSITDLPSRVIYYPNHDFTNGIGVLLASYTWYSDSEFYTTLSDEKCVDVVMDDLVEIHNVSKDYLKSVCGKHVVQKWALDQYSMGAFSTYTPYQITHYSQMLAQNEGRIYFAGEYTAHPHGWIETSMKSAIREAINIHNA,seq_4710f3e100504a6f,nad+ +fold1_MD_idx001810,test,OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,MTKEVCSNIGLWLLLTLLIGNYVVNLEASHHVYKRLTQSTNTKSPSVNQPYRTGFHFQPPKNWMNDPNGPMIYKGIYHLFYQWNPKGAVWGNIVWAHSTSTDLINWDPHPPAIFPSAPFDINGCWSGSATILPNGKPVILYTGIDPKNQQVQNIAEPKNLSDPYLREWKKSPLNPLMAPDAVNGINASSFRDPTTAWLGQDKKWRVIIGSKIHRRGLAITYTSKDFLKWEKSPEPLHYNDGSGMWECPDFFPVTRFGSNGVETSSFGEPNEILKHVLKISLDDTKHDYYTIGTYDRVKDKFVPDNGFKMDGTAPRYDYGKYYASKTFFDSAKNRRILWGWTNESSSVEDDVEKGWSGIQTIPRKIWLDRSGKQLIQWPVREVERLRTKQVKNLRNKVLKSGSRLEVYGVTAAQADVEVLFKVRDLEKADVIEPSWTDPQLICSKMNVSVKSGLGPFGLMVLASKNLEEYTSVYFRIFKARQNSNKYVVLMCSDQSRSSLKEDNDKTTYGAFVDINPHQPLSLRALIDHSVVESFGGKGRACITSRVYPKLAIGKSSHLFAFNYGYQSVDVLNLNAWSMNSAQIS,seq_629c214431abc50d,nad+ +fold1_WT_idx001816,test,CSCC[C@H](N)C(=O)O,DDRRSPLEECFQQNDYEEFLEIARNSQLYQESLREDSSYHLSFIESLKSDALFSYEKKFWEADGIHGGKVINDLSLIHDLPKREIQALCYPSIKK,seq_5da46cfc3125af45,nadh +fold1_WT_idx001821,test,CC(C)C[C@H](N)C(=O)O,MNVFSIFSLVFLAAFGSCADDRRSALEECFREADYEEFLEIARNGLKKTSNPKHVVVVGAGMAGLSAAYVLAGAGHRVTLLEASDRVGGRVNTYRDEKEGWYVNMGPMRLPERHRIVRTYIAKFGLKLNEFFQENENAWYFIRNIRKRVWEVKKDPGVFKYPVKPSEEGKSASQLYRESLKKVIEELKRTNCSYILDKYDTYSTKEYLIKEGNLSRGAVDMIGDLLNEDSSYYLSFIESLKNDDLFSYEKRFDEISDGFDQLPKSMHQAIAEMVHLNAQVIKIQRDAEKVRVAYQTPAKTLSYVTADYVIVCATSRAVRRISFEPPLPPKKAHALRSIHYKSATKIFLTCTRKFWEADGIHGGKSTTDLPSRFIYYPNHNFTSGVGVIVAYVLADDSDFFQALDIKTSADIVINDLSLIHQLPKNEIQALCYPSLIKKWSLDKYTMGALTSFTPYQFQDYIETVAAPVGRIYFAGEYTATVHGWLDSTIKSGLTAARNVNRASQKPSRIHLINDNQL,seq_9de69bde1a0f7937,oxaloacetate +fold1_WT_idx001822,test,CC[C@H](C)[C@H](N)C(=O)O,MNVFSIFSLVFLAAFGSCADDRRSALEECFREADYEEFLEIARNGLKKTSNPKHVVVVGAGMAGLSAAYVLAGAGHRVTLLEASDRVGGRVNTYRDEKEGWYVNMGPMRLPERHRIVRTYIAKFGLKLNEFFQENENAWYFIRNIRKRVWEVKKDPGVFKYPVKPSEEGKSASQLYRESLKKVIEELKRTNCSYILDKYDTYSTKEYLIKEGNLSRGAVDMIGDLLNEDSSYYLSFIESLKNDDLFSYEKRFDEISDGFDQLPKSMHQAIAEMVHLNAQVIKIQRDAEKVRVAYQTPAKTLSYVTADYVIVCATSRAVRRISFEPPLPPKKAHALRSIHYKSATKIFLTCTRKFWEADGIHGGKSTTDLPSRFIYYPNHNFTSGVGVIVAYVLADDSDFFQALDIKTSADIVINDLSLIHQLPKNEIQALCYPSLIKKWSLDKYTMGALTSFTPYQFQDYIETVAAPVGRIYFAGEYTATVHGWLDSTIKSGLTAARNVNRASQKPSRIHLINDNQL,seq_9de69bde1a0f7937,oxaloacetate +fold1_WT_idx001827,test,N[C@@H](CC(=O)O)C(=O)O,MNVFSIFSLVFLAAFGSCADDRRSALEECFREADYEEFLEIARNGLKKTSNPKHVVVVGAGMAGLSAAYVLAGAGHRVTLLEASDRVGGRVNTYRDEKEGWYVNMGPMRLPERHRIVRTYIAKFGLKLNEFFQENENAWYFIRNIRKRVWEVKKDPGVFKYPVKPSEEGKSASQLYRESLKKVIEELKRTNCSYILDKYDTYSTKEYLIKEGNLSRGAVDMIGDLLNEDSSYYLSFIESLKNDDLFSYEKRFDEISDGFDQLPKSMHQAIAEMVHLNAQVIKIQRDAEKVRVAYQTPAKTLSYVTADYVIVCATSRAVRRISFEPPLPPKKAHALRSIHYKSATKIFLTCTRKFWEADGIHGGKSTTDLPSRFIYYPNHNFTSGVGVIVAYVLADDSDFFQALDIKTSADIVINDLSLIHQLPKNEIQALCYPSLIKKWSLDKYTMGALTSFTPYQFQDYIETVAAPVGRIYFAGEYTATVHGWLDSTIKSGLTAARNVNRASQKPSRIHLINDNQL,seq_9de69bde1a0f7937,deamino-nadh +fold1_WT_idx001828,test,NCCc1ccc(O)cc1,KFALFSVLTLLSFHAVFSFTPLHTQHPLDPITKEEFLAVQTIVQNKYPISNNKLAFHYIGVDDPEKDLVLKYETSPTLISIPRKIFVVAIINSQTHEILIDLTIKSIVSDNIHNGYGFPVLSAAEQFLAIDLPLKYPPFIASVNKRGLNISEIVCSSFTMGWFGEEKNSRTVRVDCFMKESTVNIYVRPITGITIVADLDLMKIVEYHDRDTEAVPTAENTEYQVSKQSPPFGPKQHSLTSHQPQGPGFQINGTSVSWANWKFHIGFDVRAGIVISLASIYDLEKHKSRRVLYKGYISELFVPYQDPTEEFYFKTFFDSGEFGFGLSTVSLIPNRDCPPHAQFIDTYIHSADGTPIFLENAICVFEQYGNIMWRHTETGIPNESIEESRTEVDLAIRTVVTVGNYDNVLDWEFKTSGWMKPSIALSGILEIKGTNIKHKDEIKEEIHGKLVSANSIGIYHDHFYIYYLDFDIDGTQNSFEKTSLKTVRIVDGGSKRKSYWTTETQTAKTESDAKITIGLAPAELVVVNPNIKTAVGNEVGYRLIPAIPAHPLLTEDDYPQIRGAFTNYNVWVTPYNRTEKWAGGLYVDHSRGDDTLAVWTKKNREIVNKDIVMWHVVGIHHVPAQEDFPIMPLLSTSFELRPTNFFERNPVLKTLPPRDFTWPGCSN,seq_9a2295e8985f0799,nadh +fold1_MD_idx001839,test,CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MKIGIIGAMEEEVTLLRDKIENRQTISLGGCEIYTGQLNGTEVALLKSGIGKVAAALGATLLLEHCKPDVIINTGSAGGLAPTLKVGDIVVSDEARYHDADVTAFGYEYGQLPGCPAGFKADDKLIAAAEACIAELNLNAVRGLIVSGDAFINGSVGLAKIRHNFPQAIAVEMEATAIAHVCHNFNVPFVVVRAIADVADQQSHLSFDEFLAVAAKQSSLMVESLVQKLAHG,seq_d97bf7e96645b376,oxaloacetate +fold1_WT_idx001841,test,N=C(O)CC[C@@H](N)C(=O)O,MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL,seq_090f564f2904021a,d-glucose +fold1_WT_idx001842,test,CSCC[C@@H](N)C(=O)O,MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL,seq_090f564f2904021a,scyllo-inositol +fold1_WT_idx001843,test,C[C@@H](N)C(=O)O,MRVCIIGAGVIGHSTAQSIYQHFHDRIAPLTIEVYADVFTPLTTSDGAAGLWQPYLYDKGNVQETKWNKETFQYLLSCLSSPDSVRMGIFLQSGYNLCTEPLPDPSFKDTVLGFRKLTQRELDMFPGYSFGWFNTALMVEGKTYLPWLMDWLRQRKVKFYQRKIGSFKELADIGADVIINCSGVRSGDLQPDPELQPGRGQIIKVDAPWLKHWILTHDSSSGVYNSPYIIPGSRLVTVGGVFQIGNWNLQNSSVDHKGIWEAACKLDPSLQHARIVEDWTGLRPARSKVRLERETIRSGPTSFEVIHNYGHGGFGLTIHRGCAEEAARLFGQILEQKGLLAHSKSRL,seq_ecc12a7da3835f32,scyllo-inositol +fold1_WT_idx001850,test,N[C@H](Cc1ccccc1)C(=O)O,MRVVVIGAGVIGLSTALCIHERYHSVLQPLDIKVYADRFTPLTTTDVAAGLWQPYLSDPNNPQEADWSQQTFDYLLSHVHSPNAENLGLFLISGYNLFHEAIPDPSWKDTVLGFRKLTPRELDMFPDYGYGWFHTSLILEGKNYLQWLTERLTERGVKFFQRKVESFEEVAREGADVIVNCTGVWAGALQRDPLLQPGRGQIMKVDAPWMKHFILTHDPERGIYNSPYIIPGTQTVTLGGIFQLGNWSELNNIQDHNTIWEGCCRLEPTLKNARIIGERTGFRPVRPQIRLEREQLRTGPSNTEVIHNYGHGGYGLTIHWGCALEAAKLFGRILEEKKLSRMPPSHL,seq_24d648ffae60e5c1,l-arabinose +fold1_MD_idx001852,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O,MKIGIIGAMEEEVTLLRDKIENRQTISLGGCEIYTGQLNGTEVALLKSGIGKVAAALGATLLLEHCKPDVIINTGSAGGLAPTLKVGDIVVSDEARYHDADVTAFGYEYGQLPGCPAGFKADDKLIAAAEACIAELNLNAVRGLIVSGDAFINGSVGLAKIRHNFPQAIAVEMEATAIAHVCHNFNVPFVVVRAISDVADQQSHLSADEFLAVAAKQSSLMVESLVQKLAHG,seq_e470fca957ce64ce,l-arabinose +fold1_WT_idx001854,test,N[C@H](Cc1cnc[nH]1)C(=O)O,MRVVVIGAGVIGLSTALCIHERYHSVLQPLDIKVYADRFTPLTTTDVAAGLWQPYLSDPNNPQEADWSQQTFDYLLSHVHSPNAENLGLFLISGYNLFHEAIPDPSWKDTVLGFRKLTPRELDMFPDYGYGWFHTSLILEGKNYLQWLTERLTERGVKFFQRKVESFEEVAREGADVIVNCTGVWAGALQRDPLLQPGRGQIMKVDAPWMKHFILTHDPERGIYNSPYIIPGTQTVTLGGIFQLGNWSELNNIQDHNTIWEGCCRLEPTLKNARIIGERTGFRPVRPQIRLEREQLRTGPSNTEVIHNYGHGGYGLTIHWGCALEAAKLFGRILEEKKLSRMPPSHL,seq_24d648ffae60e5c1,l-arabinose +fold1_WT_idx001860,test,O=C([O-])C1=NCCC1,MTALSPIPVFDAADTAALLAYPALLATLGQAVADYAAGEIVSPERLVVPLQAGGVMLSMPSSARDLATHKLVNVCPGNGARGLPTILGQVTAYDASTGEMRFALDGPTVTGRRTAAVTALGIQALHGAAPRDILLIGTGKQAANHAEALAAIFPEARLHVRGTSADSAAAFCAAHRAQAPRLVPLDGDAIPDAIDVVVTLTTSRTPVYREAAREGRLVVGVGAFTADAAEIDANTVRASRLVVDDPAGARHEAGDLIVAQVDWQHVASLADVLGGTFDRSGPLLFKSVGCAAWDLAACRTARDALAARRAG,seq_c3119e9fab5c2616,d-talose +fold1_WT_idx001869,test,O=C([O-])C1=NCCC1,MIRMTLDEVRELAVRILRRHAFSEAHVQAVADTLVAGERDECASHGIWRLLGCIATLKAGKVSADAEPELHDIAPGLLRVDAHGGFSQCAFRLGLPHLLEKARSQGIAAMAVNRCVHFSALWVEVEALTEAGLVALATTPSHAWVAPAGGRKPIFGTNPIAFGWPRPDGPPFVFDFATSAVARGEIQLHERAGKPIPLGWGVDEQGEPTTDASAALRGAMLTFGGHKGSALAAMVELLAGPLIGDLTSAESLAYDEGSRSSPYGGELLIAIDPRRMLGASAEEHLARAETLFEGIVEQGARLPSQRRFEARERSARDGVTIPEALHRELLALLE,seq_9503747856d0f963,l-malate +fold1_WT_idx001873,test,N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2,MERSSNEVSNPVAGNFVFPSNATFGMGDRVRKKSGAAWQGQIVGWYCTNLTPEGYAVESEAHPGSVQIYPVAALERIN,seq_ce03b8231782dd8a,l-malate +fold1_WT_idx001875,test,N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2,MMEQVCDVFDIYAICACCKVESKNEGKKNEVFNNYTFRGLGNKGVLPWKCNSLDMKYFRAVTTYVNESKYEKLKYKRCKYLNKETVDNVNDMPNSKKLQNVVVMGRTNWESIPKKFKPLSNRINVILSRTLKKEDFDEDVYIINKVEDLIVLLGKLNYYKCFIIGGSVVYQEFLEKKLIKKIYFTRINSTYECDVFFPEINENEYQIISVSDVYTSNNTTLDFIIYKKTNNKMLNEQNCIKGEEKNNDMPLKNDDKDTCHMKKLTEFYKNVDKYKINYENDDDDEEEDDFVYFNFNKEKEEKNKNSIHPNDFQIYNSLKYKYHPEYQYLNIIYDIMMNGNKQSDRTGVGVLSKFGYIMKFDLSQYFPLLTTKKLFLRGIIEELLWFIRGETNGNTLLNKNVRIWEANGTREFLDNRKLFHREVNDLGPIYGFQWRHFGAEYTNMYDNYENKGVDQLKNIINLIKNDPTSRRILLCAWNVKDLDQMALPPCHILCQFYVFDGKLSCIMYQRSCDLGLGVPFNIASYSIFTHMIAQVCNLQPAQFIHVLGNAHVYNNHIDSLKIQLNRIPYPFPTLKLNPDIKNIEDFTISDFTIQNYVHHEKISMDMAA,seq_4810858416816162,fumarate +fold1_WT_idx001879,test,CN(Cc1cnc2nc(=N)[nH]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,MDWQKSLTLIVALTLSRGIGLKNDLPWKLKSDMMFFSRVTSGLLVTRSTGQMNVVLMGRKTWESLPAHSRPLKNRINVVISRQEVLDLGGGAYHARSLDDALALLSQIYDSTSKIQLNRVFVIGGGELYKAAMEHSRLNRIIATVIHNEVDCDVFFPIDFRSSQSCLPWRKQDHSVLEAWVGSKVPQGKINENGFIYEFEMWIRDI,seq_6b56c466af71e36d,fumarate +fold1_WT_idx001882,test,N=c1nc(O)c2nc(CNc3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,MTAFLWAQDRDGLIGKDGHLPWHLPDDLHYFRAQTVGKIMVVGRRTYESFPKRPLPERTNVVLTHQEDYQAQGAVVVHDVAAVFAYAKQHPDQELVIAGGAQIFTAFKDDVDTLLVTRLAGSFEGDTKMIPLNWDDFTKVSSRTVEDTNPALTHTYEVWQKKA,seq_1fce9521d5f2ffc5,fumarate +fold1_MD_idx001884,test,O=C([O-])C1=C(C[n+]2ccccc2)CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12,MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGDCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGSMLKDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP,seq_99fa9bb63e19453e,mg2+ +fold1_MD_idx001890,test,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12,MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGNCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGCMLKDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP,seq_3ec8577bd4ca2071,nad+ +fold1_MD_idx001891,test,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12,MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGDCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGCMLRDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP,seq_ecf3a2cac003a717,nad+ +fold1_MD_idx001899,test,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12,MKKNTLLKVGLCVGLLGTIQFVSTISSVQASQKVEKTVIKNETGTISISQLNKNVWVHTELGSFNGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFQKRVTDVIITHAHAERIGGIKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQTVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYNILVGGCLVKSTSAKDLGNVADAYVNEWSTSIENVLKRYRNINAVVPGHGEVGDKGLLLHTLDLLK,seq_b8adef0914c13270,nad+ +fold1_MD_idx001905,test,[Zn+2],MKKNTLLKVGLCVGLLGTIQFVSTISSVQASQKVEKTVIKNETGTISISQLNKNVWVHTELGSFNGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFQKRVTDVIITSAHADRIGGIKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQTVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYNILVGGCLVKSTSAKDLGNVADAYVNEWSTSIENVLKRYRNINAVVPGHGEVGDKGLLLHTLDLLK,seq_549ad7189544782a,l-malate +fold1_WT_idx001916,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MKIISAEQVHQNLNFEELIPLLKQSFSRPFSMPQRQVYSLAPEQSENHDAFALLPSWNEEVIGNKAFTYFPDNAKKHDLPGLFSKIMLFKRQTGEPLALVDGTSVTYWRTAAISALASQLLSRKNSQHLMLFGTGNLASYLVKAHLTVRDIKQVTLWGRNAKKVSKLIADFSILYPAVTFKTSVDVNAEVASADIICCATGAKTPLFDGNSVSAGCHIDCLGNHMTDARECDTTTILRARVFVDSLTNTLNEAGELLIPMAEDAFNKDEIVGELADMCKTPSMLRQSSDEITLFKSVGTAISDLVAAHSVVEKLAD,seq_73706a378b3b18fa,"erythro-2,3-butanediol" +fold1_WT_idx001918,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MKIISAEQVHQNLNFEELIPLLKQSFSRPFSMPQRQVYSLAPEQSENHDAFALLPSWNEEVIGNKAFTYFPDNAKKHDLPGLFSKIMLFKRQTGEPLALVDGTSVTYWRTAAISALASQLLSRKNSQHLMLFGTGNLASYLVKAHLTVRDIKQVTLWGRNAKKVSKLIADFSILYPAVTFKTSVDVNAEVASADIICCATGAKTPLFDGNSVSAGCHIDCLGNHMTDARECDTTTILRARVFVDSLTNTLNEAGELLIPMAEDAFNKDEIVGELADMCKTPSMLRQSSDEITLFKSVGTAISDLVAAHSVVEKLAD,seq_73706a378b3b18fa,nadp+ +fold1_WT_idx001920,test,N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21,MPSAQIIDGKAIAAAIRSELKDKVAALRELYGGRVPGLASIIVGQRMDSKKYVQLKHKAAAEVGMASFNVELPEDISQEVLEVNVEKLNNDPNCHGIIVQLPLPKHLNENRAIEKIHPHKDADALLPVNVGLLHYKGREPPFTPCTAKGVIVLLKRCGIEMAGKRAVVLGRSNIVGAPVAALLMKENATVTIVHSGTSTEDMIDYLRTADIVIAAMGQPGYVKGEWIKEGAAVVDVGTTPVPDPSRKDGYRLVGDVCFEEAAARAAWISPVPGGVGPMTIAMLLENTLEAFKAALGVS,seq_bf0d8125f2333d0e,nadp+ +fold1_MD_idx001922,test,N=C(N)NCCC[C@H](N)C(=O)O,MSSKPKPIEIIGAPFSKGQPRGGVEKGPAALRKAGLVEKLKETEYNVRDHGDLAFVDVPNDSPFQIVKNPRSVGKANEQLAAVVAETQKNGTISVVLGGDESMAIGSISGHARVHPDLCVIWVDAHTDINTPLTTSSGNLHGQPVAFLLKELKGKFPDVPGFSWVTPCISAKDIVYIGLRDVDPGEHYIIKTLGIKYFSMTEVDKLGIGKVMEETFSYLLGRKKRPIHLSFDVDGLDPVFTPATGTPVVGGLSYREGLYITEEIYKTGLLSGLDIMEVNPTLGKTPEEVTRTVNTAVALTLSCFGTKREGNHKPETDYLKPPK,seq_f170ae0d711af4a3,nadp+ +fold1_MD_idx001926,test,[Mn+2],MSSKPKPIEIIGAPFSKGQPRGGVEKGPAALRKAGLVEKLKETEYNVRDHGDLAFVDVPNDSPFQIVKNPRSVGKANEQLAAVVAETQKNGTISVVLGGDHSMAIGSISGHARVHPDLCVIWVDAHTDINTPLTTSSGNLAGQPVAFLLKELKGKFPDVPGFSWVTPCISAKDIVYIGLRDVDPGEHYIIKTLGIKYFSMTEVDKLGIGKVMEETFSYLLGRKKRPIHLSFDVDGLDPVFTPATGTPVVGGLSYREGLYITEEIYKTGLLSGLDIMEVNPTLGKTPEEVTRTVNTAVALTLSCFGTKREGNHKPETDYLKPPK,seq_f0523ae148b7d2d0,nadp+ +fold1_WT_idx001930,test,O=C(O)CCCC(=O)O,MAAVTLHLRAETKPLEARAALTPTTVKKLIAKGFKIYVEDSPQSTFNINEYRQAGAIIVPAGSWKTAPRDRIIIGLKEMPETDTFPLVHEHIQFAHCYKDQAGWQNVLMRFIKGHGTLYDLEFLENDQGRRVAAFGFYAGFAGAALGVRDWAFKQTHSDDEDLPAVSPYPNEKALVKDVTKDYKEALATGARKPTVLIIGALGRCGSGAIDLLHKVGIPDANILKWDIKETSRGGPFDEIPQADIFINCIYLSKPIAPFTNMEKLNNPNRRLRTVVDVSADTTNPHNPIPIYTVATVFNKPTVLVPTTAGPKLSVISIDHLPSLLPREASEFFSHDLLPSLELLPQRKTAPVWVRAKKLFDRHCARVKRSSRL,seq_27827d20d57e10f3,nadp+ +fold1_MD_idx001936,test,N=C(N)NCCC[C@H](N)C(=O)O,MSTEKTKLGVHSEAGKLRKVMVCSPGLAHQRLTPSNCDELLFDDVIWVNQAKRDHFDFVTKMRERGIDVLEMHNLLTETIQNPEALKWILDRKITADSVGLGLTSELRSWLESLEPRKLAEYLIGGVAADDLPASEGANILKMYREYLGHSSFLLPPLPNTQFTRDTTCWIYGGVTLNPMYWPARRQETLLTTAIYKFHPEFANAEFEIWYGDPDKDHGSSTLEGGDVMPIGNGVVLIGMGELSSRQAIGQVAQSLFAKGAAERVIVAGLPKSRAAMHLDTVFSFCDRDLVTVFPEVVKEIVPFSLRPDPSSPYGMNIRREEKTFLEVVAESLGLKKLRVVETGGNSFAAEREQWDDGNNVVCLEPGVVVGYDRNTYTNTLLRKAGVEVITISASELGRGRGGGHCMTCPIVRDPIDY,seq_9703222cbf4efcbe,nadp+ +fold1_WT_idx001951,test,CC1=CC(=O)c2ccccc2C1=O,MSKLISDAIAAEDASKWNTSYELYPPRSEKAEEDMMKVLVPNFMHQSPVFLDLTWGAGGRTSGTTMRLCKDLQHAHPDTPINMHITCTNTPKGLIKETLEFAKTHGIRNILALRGDPPSGEEFQVDPDGFACARDLVRYIRDTYGDYFCVSVAGYPEGHPSRIAENGTISHEDHQKELEYLKEKVDAGASFIITQLFYDASLYVKFVKRCREVGITVPILAGLLPITTYAGFVRMVSLCKTSVPSDVKKRVEELKENPDGLKEYGVEQCVQMIECIRASGLDYHHLHFYTLNNSAQIFKILKRLNALVE,seq_ec21a14588c98748,nadp+ +fold1_MD_idx001953,test,CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MNCKNMDTSYEIINYLTKDELDIDLSCMDKKERYKIWKRLPKCELHCHLDVCFSVDFFLNVIRKYNIQPNMSDEEIIDYYLFSKPGKSLDEFVEKALRLTDIYIDYTVVEDLAKHAVFNKYKEGVVLMEFRYSPSFMSFKHNLDKDLIHEAIVKGLNEAVALLEYKIQVGLLCIGDGGLSHERMKEAAEFCIKHKKDFVGYDHAGHEVDLKPFKDIFDNIREEGISLSVHAGEDVSIPNLNSLYTAINLLHVKRIGHGIRVSESQELIDLVKEKDILLEVCPISNVLLNNVKSMDTHPIRMLYDAGVKVSVNSDDPGMFLTNITDNYEELYTHLNFTLADFMKMNLWAVQKSFVDPDIKNKIISKYF,seq_7721c48d6675c4d1,nadp+ +fold1_MD_idx001964,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)C=O)[C@@H](O)[C@H]1O,MGRVYYGGVERTYLYRGRILNLALEGRYEIVEHKPAVAVIALREGRMLFVRQMRPAVGLAPLEIPAGLIEPGEDPLEAARRELAEETGLSGDLTYLFSYFVSPGFTDEKTHVFLAENLKEVEAHPDEDQAIEVVWMRPEEALERHQRGEVEFSATGLVGVLYYHAFLRGR,seq_336a182dc76bb56d,nadp+ +fold1_MD_idx001967,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)C=O)[C@@H](O)[C@H]1O,MGRVYYGGVERTYLYRGRILNLALEGQYEIVEHKPAVAVIALREGRMLFVRQMRPAVGLAPLEIPAGLIEPGEDPLEAARRELAEETGLSGDLTYLFSYFVSPGFTDEKTHVFLAENLKEVEAHPDEDEAIEVVWMRPEEALERHQRGEVEFSATGLVGVLYYHAFLRGR,seq_9f74c51d98684558,nadp+ +fold1_WT_idx001971,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MKVVVVGCTHAGTSAVKSILANHPEAEVTVYERNDNISFLSCGIALYVGGVVKNAADLFYSNPEELASLGATVKMEHNVEEINVDDKTVTAKNLQTGATETVSYDKLVMTTGSWPIIPPIPGIDAENILLCKNYSQANVIIEKAKDAKRVVVVGGGYIGIELVEAFVESGKQVTLVDGLDRILNKYLDKPFTDVLEKELVDRGVNLALGENVQQFVADEQGKVAKVITPSQEFEADMVIMCVGFRPNTELLKDKVDMLPNGAIEVNEYMQTSNPDIFAAGDSAVVHYNPSQTKNYIPLATNAVRQGMLVGRNLTEQKLAYRGTQGTSGLYLFGWKIGSTGVTKESAKLNGLDVEATVFEDNYRPEFMPTTEKVLMELVYEKGTQRIVGGQLMSKYDITQSANTLSLAVQNKMTVEDLAISDFFFQPHFDRPWNYLNLLAQAALENM,seq_2e65e17a836e9c00,nadp+ +fold1_WT_idx001983,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MPKIVVVGAVAGGATCASQIRRLDKESDIIIFEKDRDMSFANCALPYVIGEVVEDRRYALAYTPEKFYDRKQITVKTYHEVIAINDERQTVSVLNRKTNEQFEESYDKLILSPGASANSLGFESDITFTLRNLEDTDAIDQFIKANQVDKVLVVGAGYVSLEVLENLNERGLHPTLIHRSDKINKLMDADMNQPILDELDKREIPYRLNEEINAINGNEITFKSGKVEHYDMIIEGVGTHPNSKFIESSNIKLDRKGFIPVNDKFETNVPNIYAIGDIATSHYRHVDLPASVPLAWGAHRAASIVAEQIAGNDTIEFKGFLGNNIVKFFDYTFASVGVKPNELKQFDYKMVEVTQGAHANYYPGNSPLHLRVYYDTSNRQILRAAAVGKEGADKRIDVLSMAMMNQLTVDELTEFEVAYAPPYSHPKDLINMIGYKAK,seq_12e05ef932e4615c,l-malate +fold1_WT_idx001987,test,[Cr+6],MKTYDLIVIGTGPGGYPAAIRGAQLGLKVLAVEAAEVGGVCLNVGCIPTKALLHAAETVHHLKGAEGFGLKAKPELDLKKLGAWRDGVVKKLTGGVAGLLKGNKVELLRGFARFKGPREIEVNGETYGAQSFIIATGSEPMPLKGFPFGEDVWDSTRALRVEEGIPKRLLVIGGGAVGLELGQIYHRLGSEVTLIEYMPEILPAGDRETAALLRKALEKEGLKVRTGTKAVGYEKKQDGLHVLLEAAQGGSQEEIVVDKILVAVGRRPRTEGLGLEKAGVKVDERGFIQVNARMETSAPGVYAIGDVARPPLLAHKAMKEGLVAAENAAGKNALFDFQVPSVVYTGPEWAGVGLTEEEARKAGYNVKVGKFPFSASGRALTLGGAEGLIKVVGDAETDLLLGVFVVGPQAGELIAEATLALEMGATVSDLGLTIHPHPTLSEGLMEAAEALHKQAIHILNR,seq_b1d0b75ff7017954,l-malate +fold1_WT_idx001992,test,N=C(O)CCCCC(S)CCS,MAMANLARRKGYSLLSSETLRYSFSLRSRAFASGSDENDVVIIGGGPGGYVAAIKAAQLGFKTTCIEKRGALGGTCLNVGCIPSKALLHSSHMYHEAKHSFANHGVKVSNVEIDLAAMMGQKDKAVSNLTRGIEGLFKKNKVTYVKGYGKFVSPSEISVDTIEGENTVVKGKHIIIATGSDVKSLPGVTIDEKKIVSSTGALALSEIPKKLVVIGAGYIGLEMGSVWGRIGSEVTVVEFASEIVPTMDAEIRKQFQRSLEKQGMKFKLKTKVVGVDTSGDGVKLTVEPSAGGEQTIIEADVVLVSAGRTPFTSGLNLDKIGVETDKLGRILVNERFSTNVSGVYAIGDVIPGPMLAHKAEEDGVACVEYLAGKVGHVDYDKVPGVVYTNPEVASVGKTEEQVKETGVEYRVGKFPFMANSRAKAIDNAEGLVKIIAEKETDKILGVHIMAPNAGELIHEAAIALQYDASSEDIARVCHAHPTMSEAIKEAAMATYDKPIHI,seq_d36127faf898f316,l-malate +fold1_WT_idx001993,test,O=C(O)CCC(=O)C(=O)O,MQSWSRVYCSLAKRGHFNRISHGLQGLSAVPLRTYADQPIDADVTVIGSGPGGYVAAIKAAQLGFKTVCIEKNETLGGTCLNVGCIPSKALLNNSHYYHMAHGKDFASRGIEMSEVRLNLDKMMEQKSTAVKALTGGIAHLFKQNKVVHVNGYGKITGKNQVTATKADGGTQVIDTKNILIATGSEVTPFPGITIDEDTIVSSTGALSLKKVPEKMVVIGAGVIGVELGSVWQRLGADVTAVEFLGHVGGVGIDMEISKNFQRILQKQGFKFKLNTKVTGATKKSDGKIDVSIEAASGGKAEVITCDVLLVCIGRRPFTKNLGLEELGIELDPRGRIPVNTRFQTKIPNIYAIGDVVAGPMLAHKAEDEGIICVEGMAGGAVHIDYNCVPSVIYTHPEVAWVGKSEEQLKEEGIEYKVGKFPFAANSRAKTNADTDGMVKILGQKSTDRVLGAHILGPGAGEMVNEAALALEYGASCEDIARVCHAHPTLSEAFREANLAASFGKSINF,seq_ed87fd2b20567f5f,l-malate +fold1_WT_idx001994,test,O=C(O)CCC(=O)C(=O)O,MLSRSRCVSRAFSRSLSAFQKGNCPLGRRSLPGVSLCQGPGYPNSRKVVINNSVFSVRFFRTTAVCKDDLVTVKTPAFAESVTEGDVRWEKAVGDTVAEDEVVCEIETDKTSVQVPSPANGVIEALLVPDGGKVEGGTPLFTLRKTGAAPAKAKPAEAPAAAAPKAEPTAAAVPPPAAPIPTQMPPVPSPSQPPSGKPVSAVKPTVAPPLAEPGAGKGLRSEHREKMNRMRQRIAQRLKEAQNTCAMLTTFNEIDMSNIQEMRARHKEAFLKKHNLKLGFMSAFVKASAFALQEQPVVNAVIDDTTKEVVYRDYIDISVAVATPRGLVVPVIRNVEAMNFADIERTITELGEKARKNELAIEDMDGGTFTISNGGVFGSLFGTPIINPPQSAILGMHGIFDRPVAIGGKVEVRPMMYVALTYDHRLIDGREAVTFLRKIKAAVEDPRVLLLDL,seq_9592d47131c1fddc,l-malate +fold1_WT_idx002000,test,CSS(C)(=O)=O,MCKDKNEKKNYEHVNANEKNGYLASEKNELTKNKVEEHTYDYDYVVIGGGPGGMASAKEAAAHGARVLLFDYVKPSSQGTKWGIGGTCVNVGCVPKKLMHYAGHMGSIFKLDSKAYGWKFDNLKHDWKKLVTTVQSHIRSLNFSYMTGLRSSKVKYINGLAKLKDKNTVSYYLKGDLSKEETVTGKYILIATGCRPHIPDDVEGAKELSITSDDIFSLKKDPGKTLVVGASYVALECSGFLNSLGYDVTVAVRSIVLRGFDQQCAVKVKLYMEEQGVMFKNGILPKKLTKMDDKILVEFSDKTSELYDTVLYAIGRKGDIDGLNLESLNMNVNKSNNKIIADHLSCTNIPSIFAVGDVAENVPELAPVAIKAGEILARRLFKDSDEIMDYSYIPTSIYTPIEYGACGYSEEKAYELYGKSNVEVFLQEFNNLEISAVHRQKHIRAQKDEYDLDVSSTCLAKLVCLKNEDNRVIGFHYVGPNAGEVTQGMALALRLKVKKKDFDNCIGIHPTDAESFMNLFVTISSGLSYAAKGGCGGGKCG,seq_e1a3188d9131da14,l-malate +fold1_MD_idx002001,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MAELSEQVQNLSINDNNENGYVPPHLRGKPRSARNNSSNYNNNNGGYNGGRGGGSFFSNNRRGGYGNGGFFGGNNGGSRSNGRSGGRWIDGKHVPAPRNEKAEIAIFGVPEDPNFQSSGINFDNYDDIPVDASGKDVPEPITEFTSPPLDGLLLENIKLARFTKPAPVQKYSVPIVANGRDLMACAQTGSGKTGGFLFPVLSESFKTGPSPQPESQGSFYQRKAYPTAVIMAPTRELATQIFDEAKKFTYRSWVKACVVYGGSPIGNQLREIERGCDLLVATPGRLNDLLERGKISLANVKYLVLDEADRMLDMGFEPQIRHIVEDCDMTPVGERQTLMFSATFPADIQHLARDFLSDYIFLSVGRVGSTSENITQKVLYVENQDKKSALLDLLSASTDGLTLIFVETKRMADQLTDFLIMQNFRATAIHGDRTQSERERALAAFRSGAATLLVATAVAARGLDIPNVTHVINYDLPSDVDDYVHRIGRTGRAGNTGLATAFFNSENSNIVKGLHEILTEANQEVPSFLKDAMMSAPGSRSNSRRGGFGRNNNRDYRKAGGASAGGWGSSRSRDNSFRGGSGWGSDSKSSGWGNSGGSNNSSWW,seq_3f614bfb4dd323dc,l-malate +fold1_WT_idx002006,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MNSFLFSGGNMYDLIIIGGGPAGLAAGIYAVRFGLDTLVLEKSEISGQISMSDIVENYPGFPSISGLELMEKYRTHAQEVGVKTKITEVLSVRTEGAKKIVSTDSGDLEAKTLIIATGANPKHLGVPGEKEFISKGVSYCAICDGPFFKNKTVVVVGGGNSAVTDALLLSKVAQNVYLIHRRDRLKAAKVLQDRALATPNIEFILNTLVQEIAGSREGVKKVEKVILQDLNSKESRELSTNGVFIYVGIQPNTEFVNVEKNNEGFIITNRWMETSEKGIYAAGDCRDTPIWQLVAAVRDGAIAATAANEYIESLK,seq_091a5222b4d77902,l-malate +fold1_MD_idx002006,test,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MPMLLPHPHQHFLKGLLRAPFRCYHFIFHSSTHLGSGIPCAQPFNSLGLHCTKWMLLSDGLKRKLCVQTTLKDHTEGLSDKEQRFVDKLYTGLIQGQRACLAEAITLVESTHSRKKELAQVLLQKVLLYHREQEQSNKGKPLAFRVGLSGPPGAGKSTFIEYFGKMLTERGHKLSVLAVDPSSCTSGRSLLGDKTRMTELSRDMNAYIRPSPTRGTLGGVTRTTNEAILLCEGAGYDIILIETVGVGQSEFAVADMVDMFVLLLPPAGGDELQGIKRGIIEMADLVAVTKSDGDLIVPARRIQAEYVSALKLLRKRSQVWKPKVIRISARSGEGISEMWDKMKDFQDLMLASGELTAKRRKQQKVWMWNLIQESVLEHFRTHPTVREQIPLLEQKVLIGALSPGLAADFLLKAFKSRD,seq_f9d6764a07e80fca,l-malate +fold1_MD_idx002009,test,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MPMLLPHPHQHFLKGLLRAPFRCYHFIFHSSTHLGSGIPCAQPFNSLGLHCTKWMLLSDGLKRKLCVQTTLKDHTEGLSDKEQRFVDKLYTGLIQGQRACLAEAITLVESTHSRKKELAQVLLQKVLLYHREQEQSNKGKPLAFRVGLSGPPGAGKSTFIEYFGKMLTERGHKLSVLAVDPSSCTSGGSLLGDKTRMTELSRDMNAYIRPSPTRGTLGGVTRTTNEAILLCEGAGYDIILIENVGVGQSEFAVADMVDMFVLLLPPAGGDELQGIKRGIIEMADLVAVTKSDGDLIVPARRIQAEYVSALKLLRKRSQVWKPKVIRISARSGEGISEMWDKMKDFQDLMLASGELTAKRRKQQKVWMWNLIQESVLEHFRTHPTVREQIPLLEQKVLIGALSPGLAADFLLKAFKSRD,seq_587e309dec165a1d,l-malate +fold1_WT_idx002013,test,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MIWRRAALAGTRLVWSRSGSAGWLDRAAGAAGAAAAAASGMESNTSSSLENLATAPVNQIQETISDNCVVIFSKTSCSYCTMAKKLFHDMNVNYKVVELDLLEYGNQFQDALYKMTGERTVPRIFVNGTFIGGATDTHRLHKEGKLLPLVHQCYLKKSKRKEFQ,seq_ccb4dceccea7e015,l-malate +fold1_MD_idx002017,test,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccc(Cl)cc1,MYEAIGHRVEDGVAEITIKLPRHRNALSVKAMQEVTDALNRAEEDDSVGAVMITGAEDAFCAGFYLREIPLDKGVAGVRDHFRIGALWWHQMIHKIIRVKRPVLAAINGVAASGGLGISLASDMAICADSAKFVCAWHTIGIGNDTATSYSLARIVGMRRAMELMLTNRTLYPEEAKDWGLVSRVYPKDDFREVAWKVARELAAAPTHLQVMAKERFHAGWMQPVEECTEFEIQNVIASVTHPHFMPCLTEFLDGHRADRPQVELPAGV,seq_fc7c803816d6fd38,l-malate +fold1_MD_idx002028,test,NCCCC[C@H](N)C(=O)O,MAGQTIIVSGLNPAAILQSTIGGGASPTAAAAENGTRKVIPLSRDALQDFMLSIITQKLQDEKQPFYVLDLGEVVSLMDQWKSSLPNIRPFYAVACNPEPSFLSILSAMGSNFDCASRAEIEYVLALGISPDRIVFANPCKPESDIIFAAKVGVNLTTYDSEDEVYKIRKHHPKSELLPRIKPMFDGNARCPMGPKYGALPEEVEPLLRAAQAARLTVSGVSFHIGSGDADSNAYLGAIAAAKEVFETAAKLGMSKMTVLDVGGGFTSGHQFTTAAVAVKSALKQHFDDEPELTIIAEPGRFFAETAFTLATTVIGKRVRGELREYWINDGLYGSMNCVLYDHATVNATPLAVLSNRTNVTCGGSKTFPTTVFGPTCDALDTVLRDYQLPELQVNDWLVFPNMGAYTKAAGSNFNGFNTSTIVTHLAYTYPS,seq_e0fccbe342d8b279,nadp+ +fold1_WT_idx002035,test,CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C,MQKKKKNRNEVVLCSAEGTGGCSRLAAMDLASNLGGKIDKAEVLSAVQKYEKYHVCYGGQEEERKANYTDMVNKYYDLVTSFYEFGWGESFHFAPRWKGESLRESIKRHEHFLPLQLGLKPGQKVLDVGCGIGGPLREISRFSSTSITGLNNNEYQITRGKELNRIAGVDKTCNFVKADFMKMPFPDNSFDAVYAIEATCHAPDAYGCYKEIFRVLKPGQYFAAYEWCMTDSFDPQNPEHQKIKAEIEIGDGLPDIRLTAKCLEALKQAGFEVIWEKDLAVDSPLPWYLPLDKSHFSLSSFRLTAVGRLFTKNMVKVLEYVGLAPKGSLRVQDFLEKAAEGLVEGGKREIFTPMYFFLARKPDLDRN,seq_ea92f7194dd1a144,nadp+ +fold1_WT_idx002047,test,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MAEEQQNSDQSNGGNVIPTPEEVATFLHKTVEEGGWEKCWEEEITPWDQGRATPLIVHLVDTSSLPLGRALVPGCGGGHDVVAMASPERFVVGLDISESALAKANETYGSSPKAEYFSFVKEDVFTWRPTELFDLIFDYVFFCAIEPEMRPAWAKSMYELLKPDGELITLMYPITDHVGGPPYKVDVSTFEEVLVPIGFKAVSVEENPHAIPTRKGKEKLGRWKKIN,seq_ffc487531dc207e9,mn2+ +fold1_MD_idx002061,test,O=C(O)c1ccccc1NCC(=O)[C@H](O)[C@H](O)COP(=O)(O)O,MPRYLKGWLKDVVQLSLRRPSFRASRQRPIISLNERILEFNKRNITAIIAEYKRKSPSGLDVERDPIEYSKFMERYAVGLSILTEEKYFNGSYETLRKIASSVSIPILMKDFIVKESQIDDAYNLGADTVLLIVKILTERELESLLEYARSYGMEPLIEINDENDLDIALRIGARFIGINSRDLETLEINKENQRKLISMIPSNVVKVAESGISERNEIEELRKLGVNAFLIGSSQMRNPEKIKEFIL,seq_84415e420d1ee7e3,d-ribulose 5-phosphate +fold1_MD_idx002062,test,O=C(O)c1ccccc1NCC(=O)[C@H](O)[C@H](O)COP(=O)(O)O,MPRYLKGWLKDVVQLSLRRPSFRASRQRPIISLNERILEFNKRNITAIIAEYKRKSPSGLDVERDPIEYSKFMERYAVGLSILTEEKYFNGSYETLRKIASSVSIPILMKDFIVKESQIDDAYNLGADTVLLIVKILTERELESLLEYARSYGMEPLIEINDENDLDIALRIGARFIGINSRDLETLEINKENQRKLISMIPSNVVKVAESGISERNEIEELRKLGVNAFLIGSSLMRNPEKIKESIL,seq_2986db8135492c11,nadph +fold1_MD_idx002067,test,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MALSAIGFEGYEKRLEVTFFEPSIFQDSKGLGLRALTKSQLDEILTPAACTIVSSLSNDQLDSYVLSESSFFVYPYKVIIATCGTTKLLLSIPPLLKLAGELSLSVKSVKYTRGSFLCPGGQPFPHRSFSEEVSVLDGHFTQLGLNSVAYLMGNDDETKKWHVYAASAQDSSNCNNNVYTLEMCMTGLDREKAAVFYKDEADKTGSMTDNSGIRKILPKSEICDFEFEPCGYSMNSIEGDAISTIHVTPEDGFSYASFEAVGYDFNTLDLSQLVTRVLSCFEPKQFSVAVHSSVGANSYKPEITVDLEDYGCRERTFESLGEESGTVMYQTFEKLGKYCGSPRSTLKCEWSSNNSCSSEDEKDEGI,seq_333c866858cbcf24,isocitrate +fold1_MD_idx002068,test,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MALSAIGFEGYEKRLEVTFFEPSIFQDSKGLGLRALTKSQLDEILTPAACTIVSSLSNDQLDSYVLSESSFFVYPYKVIIKTAGTTKLLLSIPPLLKLAGELSLSVKSVKYTRGSFLCPGGQPFPHRSFSEEVSVLDGHFTQLGLNSVAYLMGNDDETKKWHVYAASAQDSSNCNNNVYTLEMCMTGLDREKAAVFYKDEADKTGSMTDNSGIRKILPKSEICDFEFEPCGYSMNSIEGDAISTIHVTPEDGFSYASFEAVGYDFNTLDLSQLVTRVLSCFEPKQFSVAVHSSVGANSYKPEITVDLEDYGCRERTFESLGEESGTVMYQTFEKLGKYCGSPRSTLKCEWSSNNSCSSEDEKDEGI,seq_1432e8a5acaa5ab2,isocitrate +fold1_MD_idx002069,test,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MALSAIGFEGYEKRLEVTFFEPSIFQDSKGLGLRALTKSQLDEILTPAACTIVSSLSNDQLDSYVLSESSFFVYPYKVIIKTCGTTKLLLSIPPLLKLAGELSLSVKSVKYTRGSFLCPGGQPFPHRSFSEEVSVLDGHFTQLGLNSVAYLMGNDDETKKWHVYAASAQDSSNCNNNVYTLEMCMTGLDREKAAVFYKDEADKTGSMTDNSGIRKILPKSEICDFEFEPAGYSMNSIEGDAISTIHVTPEDGFSYASFEAVGYDFNTLDLSQLVTRVLSCFEPKQFSVAVHSSVGANSYKPEITVDLEDYGCRERTFESLGEESGTVMYQTFEKLGKYCGSPRSTLKCEWSSNNSCSSEDEKDEGI,seq_5cd3755ccacc93ae,isocitrate +fold1_WT_idx002070,test,NCC(O)c1ccccc1,MSGADRSPNAGAAPDSAPGQAAVASAYQRFEPRAYLRNNYAPPRGDLCNPNGVGPWKLRCLAQTFATGEVSGRTLIDIGSGPTVYQLLSACSHFEDITMTDFLEVNRQELGRWLQEEPGAFNWSMYSQHACLIEGKGECWQDKERQLRARVKRVLPIDVHQPQPLGAGSPAPLPADALVSAFCLEAVSPDLASFQRALDHITTLLRPGGHLLLIGALEESWYLAGEARLTVVPVSEEEVREALVRSGYKVRDLRTYIMPAHLQTGVDDVKGVFFAWAQKVGL,seq_fe9463892dba187e,isocitrate +fold1_MD_idx002077,test,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)C(=O)O,MSNDDNVELTDGFHVLIDALKMNDIDTMYGVVGIPITNLARMWQDDGQRFYSFRHEQHAGYAASIAGYIEGKPGVCLTVSAPGFLNGVTSLAHATTNCFPMILLSGSSEREIVDLQQGDYEEMDQMNVARPHCKASFRINSIKDIPIGIARAVRTAVSGRPGGVYVDLPAKLFGQTISVEEANKLLFKPIDPAPAQIPAEDAIARAADLIKNAKRPVIMLGKGAAYAQCDDEIRALVEETGIPFLPMGMAKGLLPDNHPQSAAATRAFALAQCDVCVLIGARLNWLMQHGKGKTWGDELKKYVQIDIQANEMDSNQPIAAPVVGDIKSAVSLLRKALKGAPKADAEWTGALKAKVDGNKAKLAGKMTAETPSGMMNYSNSLGVVRDFMLANPDISLVNEGANALDNTRMIVDMLKPRKRLDSGTWGVMGIGMGYCVAAAAVTGKPVIAVEGDSAFGFSGMELETICRYNLPVTVIIMNNGGIYKGNEADPQPGVISCTRLTRGRYDMMMEAFGGKGYVANTPAELKAALEEAVASGKPCLINAMIDPDAGVEAGRIKSLNVVSKVGKK,seq_58cd42c440d56519,isocitrate +fold1_MD_idx002079,test,O=C([O-])[C@@H](O)C(=O)[C@H](O)[C@@H](O)COP(=O)([O-])[O-],MSLPMLQVALDNQTMDSAYETTRLIAEEVDIIEVGTILCVGEGVRAVRDLKALYPHKIVLADAAIADAGKILSRMCFEANADWVTVICCADINTAKGALDVAKEFNGDVQIELTGYWTWEQAQQWRDAGIGQVVYHRSRDAQAAGVAWGEADITAIKRLSDMGFKVTVTGGLALEDLPLFKGIPIHVFIAGRSIRDAASPVEAARQFKRSIAELWG,seq_a0dae87554f0a041,isocitrate +fold1_MD_idx002082,test,O=C([O-])[C@@H](O)C(=O)[C@H](O)[C@@H](O)COP(=O)([O-])[O-],MSLPMLQVALDNQTMDSAYETTRLIAEEVDIIEVGTILCVGEGVRAVRDLKALYPHKIVLADAKIADAGKILSRMCFEANADWVTVICCADINTAKGALDVAKEFNGDVQIELTGYWTWEQAQQWRDAGIGQVVYARSRDAQAAGVAWGEADITAIKRLSDMGFKVTVTGGLALEDLPLFKGIPIHVFIAGRSIRDAASPVEAARQFKRSIAELWG,seq_1807554f76e85924,isocitrate +fold1_MD_idx002085,test,O=C([O-])[C@@H](O)C(=O)[C@H](O)[C@@H](O)COP(=O)([O-])[O-],MSLPMLQVALDNQTMDSAYETTRLIAEEVDIIEVGTILCVGEGVRAVRDLKALYPHKIVLADARIADAGKILSRMCFEANADWVTVICCADINTAKGALDVAKEFNGDVQIELTGYWTWEQAQQWRDAGIGQVVYARSRDAQAAGVAWGEADITAIKRLSDMGFKVTVTGGLALEDLPLFKGIPIHVFIAGRSIRDAASPVEAARQFKRSIAELWG,seq_1679fbe7e9f6afce,isocitrate +fold1_MD_idx002087,test,O=C([O-])[C@@H](O)C(=O)[C@H](O)[C@@H](O)COP(=O)([O-])[O-],MSLPMLQVALDNQTMDSAYETTRLIAEEVDIIEVGTILCVGEGVRAVRDLKALYPHKIVLADAKIADAGKILSRMCFEANADWVTVICCADINTAKGALDVAKEFNGDVQIELTGYWTWEQAQQWRDAGIGQVVYARSVDAQAAGVAWGEADITAIKRLSDMGFKVTVTGGLALEDLPLFKGIPIHVFIAGRSIRDAASPVEAARQFKRSIAELWG,seq_8b3e6340ae5f7589,isocitrate +fold1_MD_idx002089,test,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CC(=O)O,MRGFGPGLTARRLLPLRLPPRPPGPRLASGQAAGALERMDELLRRAVPPTPAYELREKTPAPAEGQCADFVSFYGGLAETAQRAELLGRLARGFGVDHGQVAEQSAGVLHLRQQQREAAVLLQAEDRLRYALVPRYRGLFHHISKLDGGVRFLVQLRADLLEAQALKLVEGPDVREMNGVLKGMLSEWFSSGFLNLERVTWHSPCEVLQKISEAEAVHPVKNWMDMKRRVGPYRRCYFFSHCSTPGEPLVVLHVALTGDISSNIQAIVKEHPPSETEEKNKITAAIFYSISLTQQGLQGVELGTFLIKRVVKELQREFPHLGVFSSLSPIPGFTKWLLGLLNSQTKEHGRNELFTDSECKEISEITGGPINETLKLLLSSSEWVQSEKLVRALQTPLMRLCAWYLYGEKHRGYALNPVANFHLQNGAVLWRINWMADVSLRGITGSCGLMANYRYFLEETGPNSTSYLGSKIIKASEQVLSLVAQFQKNSKL,seq_fcb273427e3b7c5b,isocitrate +fold1_WT_idx002097,test,O=C([O-])c1cccnc1,MENESSESRNRARLAIMELANMISVPMSLNAAVRLGIADAIWNGGANSPLSAAEILPRLHLPSHTTIGGDPENLQRILRMLTSYGVFSEHLVGSIERKYSLTDVGKTLVTDSGGLSYAAYVLQHHQEALMRAWPLVHTAVVEPETEPYVKANGEAAYAQYGKSEEMNGLMQKAMSGVSVPFMKAILDGYDGFKSVDILVDVGGSAGDCLRMILQQFPNVREGINFDLPEVVAKAPNIPGVTHVGGDMFQSVPSADAIFMKWVLTTWTDEECKQIMKNCYNALPVGGKLIACEPVLPKETDESHRTRALLEGDIFVMTIYRTKGKHRTEEEFIELGLSAGFPTFRPFYIDYFYTILEFQK,seq_bef1c5c559ffac1f,isocitrate +fold1_MD_idx002118,test,N[C@@H](CO)C(=O)O,MAKRIVEPFRIKMVEKIRVPSREEREAALKEAGYNPFLLPSSAVYIDLLTDSGTNAMSDHQWAAMITGDEAFAGSRNYYDLKDKAKELFNYDYIIPAHQGRGAENILFPVLLKYKQKEGKAKNPVFISNFHFDTTAAHVELNGCKAINIVTEKAFDSETYDDWKGDFDIKKLKENIAQHGADNIVAIVSTVTCNSAGGQPVSMSNLKEVYEIAKQHGIFVVMDSARFCENAYFIKARDPKYKNATIKEVIFDMYKYADALTMSAKKDPLLNIGGLVAIRDNEEIFTLARQRCVPMEGFVTYGGLAGRDMAAMVQGLEEGTEEEYLHYRIGQVKYLGDRLREAGIPIQYPTGGHAVFVDCKKLVPQIPGDQFPAQAVINALYLESGVRAVEIGSFLLGRDPATGEQKHADMEFMRLTIARRVYTNDHMDYIADALIGLKEKFATLKGLEFEYEPPVLRHFTARLKPIE,seq_cb9c1f7dec3fee39,nad+ +fold1_MD_idx002120,test,O=C(O)CCC(=O)C1=CC=C[C@@H](O)[C@@H]1C(=O)O,MRTVKVFEEAWPLHTPFVIARGSRSEARVVVVELEEEGIKGTGECTPYPRYGESDASVMAQIMSVVPQLEKGLTREELQKILPAGAARNALDCALWDLAARRQQQSLADLIGITLPETVITAQTVVIGTPDQMANSASTLWQAGAKLLKVKLDNHLISERMVAIRTAVPDATLIVDANESWRAEGLAARCQLLADLGVAMLEQPLPAQDDAALENFIHPLPICADESCHTRSNLKALKGRYEMVNIKLDKTGGLTEALALATEARAQGFSLMLGCMLCTSRAISAALPLVPQVSFAGLDGPTWLAVDVEPALQFTTGELHL,seq_243b49d1bf4376fb,mn2+ +fold1_MD_idx002130,test,O=P(O)(O)OC[C@@H](O)[C@@H](O)c1c[nH]c2ccccc12,MERYESLFAQLKERKEGAFVPFVTLGDLGIEQSLKIIDTLIEAGADALELGIPFSDPLADGPTIQNATLRAFAAGVTPAQCFEMLALIRQKHPTIPIGLLMYANLVFNKGIDEFYAQCEKVGVDSVLVADVPVEESAPFRQAALRHNVAPIFICPPNADDDLLRQIASYGRGYTYLLSRAGVTGAENRAALPLNHLVAKLKEYNAAPPLQGFGISAPDQVKAAIDAGAAGAISGSAIVKIIEQHINEPEKMLAALKVFVQPMKAATRS,seq_8e0e6c7f3899ae39,mn2+ +fold1_WT_idx002134,test,O=P([O-])([O-])[O-],MNSVFQGRSLLAEKDFSRAELEYLVDFSIHLKELKKKGIPHHYLEGKNIALLFEKTSTRTRSAFTTAAIDLGAHPEYLGANDIQLGKKESVEDTAIVLGSMFDGIEFRGFSQEVVEDLAKYSGVPVWNGLTDQWHPTQMIADFMTVKENFGRLEGITLVYVGDGRNNMANSLLVTGAILGVNVRICAPKELFPSDEVVNYAKEFAKESGAELMITDDVAKGVKGANVLYTDVWVSMGEEDKFEERVNLLKPYQINMAMLEKTENMDGDLIVLHCLPAFHDTKTQYGEMVAEKFGITEMEITDEVFRSKYGRQFEEAENRMHSIKAIMAATLGNLFIPRV,seq_699a0f21fe61c05b,mn2+ +fold1_MD_idx002137,test,O=P(O)(O)OC[C@@H](O)[C@@H](O)c1c[nH]c2ccccc12,MERYESLFAQLKERKEGAFVPFVTLGDPGIEQSLKIIDTLIEAGADALELGIPFSDPLADGPTIQNVTLRAFAAGVTPAQCFEMLALIRQKHPTIPIGLLMYANLVFNKGIDEFYAQCEKVGVDSVLVADVPVEESAPFRQAALRHNVAPIFICPPNADDDLLRQIASYGRGYTYLLSRAGVTGAENRAALPLNHLVAKLKEYNAAPPLQGFGISAPDQVKAAIDAGAAGAISGSAIVKIIEQHINEPEKMLAALKVFVQPMKAATRS,seq_d359783e0a2f2276,mn2+ +fold1_WT_idx002137,test,N=C(O)NCCC[C@H](N)C(=O)O,MKRDYVTTETYTKEEMHYLVDLSLKIKEAIKNGYYPQLLKNKSLGMIFQQSSTRTRVSFETAMEQLGGHGEYLAPGQIQLGGHETIEDTSRVLSRLVDILMARVERHHSIVDLANCATIPVINGMSDYNHPTQELGDLCTMVEHLPEGKKLEDCKVVFVGDATQVCFSLGLITTKMGMNFVHFGPEGFQLNEEHQAKLAKNCEVSGGSFLVTDDASSVEGADFLYTDVWYGLYEAELSEEERMKVFYPKYQVNQEMMDRAGANCKFMHCLPATRGEEVTDEVIDGKNSICFDEAENRLTSIRGLLVYLMNDYEAKNPYDLIKQAEAKKELEVFLDTQSI,seq_25efe85d711bf9dd,mn2+ +fold1_MD_idx002139,test,O=P(O)(O)OC[C@@H](O)[C@@H](O)c1c[nH]c2ccccc12,MERYESLFAQLKERKEGAFVPFVTLGDPGIEQSLKIIDTLIEAGADALELGIPFSDPLADGPTIQNATLRAFAAGVTPAQRFEMLALIRQKHPTIPIGLLMYANLVFNKGIDEFYAQCEKVGVDSVLVADVPVEESAPFRQAALRHNVAPIFICPPNADDDLLRQIASYGRGYTYLLSRAGVTGAENRAALPLNHLVAKLKEYNAAPPLQGFGISAPDQVKAAIDAGAAGAISGSAIVKIIEQHINEPEKMLAALKVFVQPMKAATRS,seq_f4f2da1c21e3c5df,mn2+ +fold1_WT_idx002145,test,O=C[C@H](O)[C@H](O)COP(=O)(O)O,MSNAEHLANIMVERFISAVKNGVDLVPVVADSTSTAKIAPFIKEFPDRLVNVGIAEQSLVGCAAGLALGGKVAVTCNAAPFLISRANEQVKVDVCYNNTNVKLFGLNSGASYGPLASTHHSIDDIGVMRGFGNIQIFAPSSPNECRQIIDYAINYVGPVYIRLDGKELPEIHNDDYEFVPGQIDVLRKGGKIALVAMGSTVYEIVDAAVKLAEKGIEVTVVNVPSIRPCDTEALFNAIKDCKYVISVEEHNINGGVGSLVAEVIAEHGAPITLKRRGIADGGYALAGDRKSMRKHHGIDADSIVDLALSLN,seq_6c54329a56221d8e,isocitrate +fold1_WT_idx002160,test,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccccc1,MAPLVKNHGEPQHAKILAIGTANPPNVYYQKDYPDFLFRVTKNEHRTDLREKFDRICEKSRTRKRYLHLTEEILKANPSIYTYGAPSLDVRQDMLNSEVPKLGQQAALKAIKEWGQPISKITHLIFCTASCVDMPGADFQLVKLLGLNPSVTRTMIYEAGCYAGATVLRLAKDFAENNEGARVLVVCAEITTVFFHGLTDTHLDILVGQALFADGASAVIVGANPEPKIERPLFEIVACRQTIIPNSEHGVVANIREMGFTYYLSGEVPKFVGGNVVDFLTKTFEKVDGKNKDWNSLFFSVHPGGPAIVDQVEEQLGLKEGKLRATRHVLSEYGNMGAPSVHFILDDMRKKSIEEGKSTTGEGLEWGVVIGIGPGLTVETAVLRSESIPC,seq_da42caa3334d97f3,isocitrate +fold1_MD_idx002163,test,N[C@@H](CO)C(=O)O,MERYESLFAQLKERKEGAFVPFVTLGDPGIEQSLKIIDTLIEAGADALELGIPFSDPLADGPTIQNATLRAFAAGVTPAQCFEMLALIRQKHPTIPIGLLIYANLVFNKGIDEFYAQCEKVGVDSVLVADVPVEESAPFRQAALRHNVAPIFICPPNADDDLLRQIASYGRGYTYLLSRAGVTGAENRAALPLNHLVAKLKEYNAAPPLQGFGISAPDQVKAAIDAGAAGAISGSAIVKIIEQHINEPEKMLAALKVFVQPMKAATRS,seq_c0b1e506f53400e8,isocitrate +fold1_WT_idx002170,test,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CC(=O)O,MNHLRAEGPASVLAIGTANPENILLQDEFPDYYFRVTKSEHMTQLKEKFRKICDKSMIRKRNCFLNEEHLKQNPRLVEHEMQTLDARQDMLVVEVPKLGKDACAKAIKEWGQPKSKITHLIFTSASTTDMPGADYHCAKLLGLSPSVKRVMMYQLGCYGGGTVLRIAKDIAENNKGARVLAVCCDIMACLFRGPSESDLELLVGQAIFGDGAAAVIVGAEPDESVGERPIFELVSTGQTILPNSEGTIGGHIREAGLIFDLHKDVPMLISNNIEKCLIEAFTPIGISDWNSIFWITHPGGKAILDKVEEKLHLKSDKFVDSRHVLSEHGNMSSSTVLFVMDELRKRSLEEGKSTTGDGFEWGVLFGFGPGLTVERVVVRSVPIKY,seq_d04e8488fceed207,isocitrate +fold1_MD_idx002180,test,CC([O-])=N[C@@H]1[C@@H](O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)[C@@H](OS(=O)(=O)O)[C@@H](CO)O[C@H]1O,MLILSFLCPAFLNAQIVTDERMFSFEEPQLPACITGVQSQLGISGAHYKDGKHSLEWTFEPNGRLELRKDLKFEKKDPTGKDLYLSAFIVWIYNEQPQDAAIEFEFLKDGRKCASFPFGINFKGWRAAWVCYERDMQGTPEEGMNELRIVAPDAKGRLFIDHLITATKVDARAQTADLQVPFVNAGTTNHWLVLYKHSLLKPDIELTPVSDKQRQEMKLLEKRFRDMIYTKGKVTEKEAETIRKKYDLYQITYKDGQVSGVPVFMVRASEAYERMIPDWDKDMLTKMGIEMRAYFDLMKRIAVAYNNSEAGSPIRKEMRRKFLAMYDHITDQGVAYGSCWGNIHHYGYSVRGLYPAYFLMKDVLREEGKLLEAERTLRWYAITNEVYPKPEGNGIDMDSFNTQTTGRIASILMMEDTPEKLQYLKSFSRWIDYGCRPAPGLAGSFKVDGGAFHHRNNYPAYAVGGLDGATNMIYLFSRTSLAVSELAHRTVKDVLLAMRFYCNKLNFPLSMSGRHPDGKGKLVPMHYAIMAIAGTPDGKGDFDKEMASAYLRLVSSDSSSAEQAPEYMPKVSNAQERKIAKRLVENGFRAEPDPQGNLSLGYGCVSVQRRENWSAVARGHSRYLWAAEHYLGHNLYGRYLAHGSLQILTAPPGQTVTPTTSGWQQEGFDWNRIPGVTSIHLPLDLLKANVLNVDTFSGMEEMLYSDEAFAGGLSQGKMNGNFGMKLHEHDKYNGTHRARKSFHFIDGMIVCLGSDIENTNMDYPTETTIFQLAVTDKAAHDYWKNNAGEGKVWMDHLGTGYYVPVAARFEKNFPQYSRMQDTGKETKGDWVSLIIDHGKAPKAGSYEYAILPGTDRKTMTAFAKKPAYSVLQQDRNAHILESPSDRITSYVLFETPQSLLPGGLLQRTDTSCLVMVRKESADKVLLTVAQPDLALYRGPSDEAFDKDGKRMERSIYSRPWIDNESGEIPVTVTLKGRWKVVETPYCKVVSEDKKQTVLRFLCKDGASYEVELEK,seq_d0c645237f65ea69,2-oxoglutarate +fold1_WT_idx002198,test,CC(C(=O)O)C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MNNLAFLFPGQGSQFVGMGKSFWNDFVLAKRLFEEASDAISMDVKKLCFDGDMTELTRTMNAQPAILTVSVIAYQVYMQEIGIKPHFLAGHSLGEYSALVCAGVLSFQEAVKLIRQRGILMQNADPEQLGTMAAITQVYIQPLQDLCTEISTEDFPVGVACMNSDQQHVISGHRQAVEFVIKKAERMGANHTYLNVSAPFHSSMMRSASEQFQTALNQYSFRDAEWPIISNVTAIPYNNGHSVREHLQTHMTMPVRWAESMHYLLLHGVTEVIEMGPKNVLVGLLKKITNHIAAYPLGQTSDLHLLSDSAERNENIVNLRKKQLNKMMIQSIIARNYNKDAKTYSNLTTPLFPQIQLLKERVERKEVELSAEELEHSIHLCQLICEAKQLPTWEQLRILK,seq_704cb52a59bf8cca,mg2+ +fold1_MD_idx002201,test,CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O,MKKPNGTNGASSSLEPPPSTFQPLCHPLVEEVSKEVDGYFLQHWNFPNEKARKKFVAAGFSRVTCLYFPKALDDRIHFACRLLTVLFLIDDLLEYMSFEEGSAYNEKLIPISRGDVLPDRSIPVEYIIYDLWESMRAHDREMADEILEPVFLFMRAQTDRTRARPMGLGGYLEYRERDVGKELLAALMRFSMGLKLSPSELQRVREIDANCSKHLSVVDDIYSYEKELYTSKTAHSEGGILCTSVQILAQEADVTAEAAKRVLFVMCREWELRHQLLVARLSAEGLETPGLAAYVEGLEYQMSGNELWSQTTLRYSVVVD,seq_392ab983d37831e0,nadph +fold1_MD_idx002203,test,Cc1ncc(COP(=O)(O)O)c(C=O)c1O,MDGPVAEHAKQEPFHVVTPLLESWALSQVAGMPVFLKCENVQPSGSFKIRGIGHFCQEMAKKGCRHLVCSSAGNAGIAAAYAARKLGIPATIVLPESTSLQVVQRLQGEGAEVQLTGKVWDEANLRAQELAKRDGWENVPPFDHPLIWKGHASLVQELKAVLRTPPGALVLAVGGGGLLAGVVAGLLEVGWQHVPIIAMETHGAHCFNAAITAGKLVTLPDITSVAKSLGAKTVAARALECMQVCKIHSEVVEDTEAVSAVQQLLDDERMLVEPACGAALAAIYSGLLRRLQAEGCLPPSLTSVVVIVCGGNNINSRELQALKTHLGQV,seq_7d06d10be39e5533,nadph +fold1_WT_idx002204,test,N[C@H](CCO)C(=O)O,MPIRVPDELPAVNFLREENVFVMTTSRASGQEIRPLKVLILNLMPKKIETENQFLRLLSNSPLQVDIQLLRIDSRESRNTPAEHLNNFYCNFEDIQDQNFDGLIVTGAPLGLVEFNDVAYWPQIKQVLEWSKDHVTSTLFVCWAVQAALNILYGIPKQTRTEKLSGVYEHHILHPHALLTRGFDDSFLAPHSRYADFPAALIRDYTDLEILAETEEGDAYLFASKDKRIAFVTGHPEYDAQTLAQEFFRDVEAGLDPDVPYNYFPHNDPQNTPRASWRSHGNLLFTNWLNYYVYQITPYDLRHMNPTLD,seq_d93c2bbec3136e7d,nadph +fold1_MD_idx002205,test,Cc1ncc(COP(=O)(O)O)c(C=O)c1O,MMSGEPLHVKTPIRDSMALSKMAGTSVYLKMDSAQPSGSFKIRGIGHFCKRWAKQGCAHFVCSSAGNAGMAAAYAARQLGVPATIVVPSTTPALTIERLKNEGATVKVVGELLDEAFELAKALAKNNPGWVYIPPFDDPLIWEGHASIVKELKETLWEKPGAIALSVGGGGLLCGVVQGLQEVGWGDVPVIAMETFGAHSFHAATTAGKLVSLPKITSVAKSLGVKTVGAQALKLFQEHPIFSEVISDQEAVAAIEKFVDDEKILVEPACGAALAAVYSHVIQKLQLEGNLRTPLPSLVVIVCGGSNISLAQLRALKEQLGMTNRLPK,seq_eca54d82db862a94,isocitrate +fold1_WT_idx002212,test,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MGLRTAKKRGLGGGGKWKREEGGGTRGRREVRPACFLQSGGRGDPGDVGGPAGNPGCSPHPRAATRPPPLPAHTPAHTPEWCGAASAEAAEPRRAGPHLCIPAPGLTKTPILEKVPRKMAAKTPSSEESGLPKLPVPPLQQTLATYLQCMRHLVSEEQFRKSQAIVQQFGAPGGLGETLQQKLLERQEKTANWVSEYWLNDMYLNNRLALPVNSSPAVIFARQHFPGTDDQLRFAASLISGVLSYKALLDSHSIPTDCAKGQLSGQPLCMKQYYGLFSSYRLPGHTQDTLVAQNSSIMPEPEHVIVACCNQFFVLDVVINFRRLSEGDLFTQLRKIVKMASNEDERLPPIGLLTSDGRSEWAEARTVLVKDSTNRDSLDMIERCICLVCLDAPGGVELSDTHRALQLLHGGGYSKNGANRWYDKSLQFVVGRDGTCGVVCEHSPFDGIVLVQCTEHLLKHVTQSSRKLIRADSVSELPAPRRLRWKCSPEIQGHLASSAEKLQRIVKNLDFIVYKFDNYGKTFIKKQKCSPDAFIQVALQLAFYRLHRRLVPTYESASIRRFQEGRVDNIRSATPEALAFVRAVTDHKAAVPASEKLLLLKDAIRAQTAYTVMAITGMAIDNHLLALRELARAMCKELPEMFMDETYLMSNRFVLSTSQVPTTTEMFCCYGPVVPNGYGACYNPQPETILFCISSFHSCKETSSSKFAKAVEESLIDMRDLCSLLPPTESKPLATKEKATRPSQGHQP,seq_50bb2289dd4a2490,nad+ +fold1_MD_idx002215,test,N[C@@H](Cc1ccc(O)cc1)C(=O)O,MLAMSPPKPAVELDRHIDLDQAHAVASGGARIVLAPPARDRCRASEARLGAVIREARHVYGLTTGFGPLANRLISGENVRTLQANLVHNLASGVGPVLDWTTARAMVLARLVSIAQGASGASEGTIARLIDLLNSELAPAVPSRGTVGASGDLTPLAHMVLCLQGRGDFLDRDGTRLDGAEGLRRGRLQPLDLSHRDALALVNGTSAMTGIALVNAHACRHLGNWAVALTALLAECLRGRTEAWAAALSDLRPHPGQKDAAARLRARVDGSARVVRHVIAERRLDAGDIGTEPEAGQDAYSLRCAPQVLGAGFDTLAWHDRVLTIELNAVTDNPVFPPDGSVPALHGGNFMGQHVALTSDALATAVTVLAGLAERQIARLTDERLNRGLPPFLHRGPAGLNSGFMGAQVTATALLAEMRATGPASIHSISTNAANQDVVSLGTIAARLCREKIDRWAEILAILALCLAQAAELRCGSGLDGVSPAGKKLVQALREQFPPLETDRPLGQEIAALATHLLQQSPV,seq_4c757492250f1519,nadp+ +fold1_WT_idx002223,test,CC(=O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MAVLAALLRSGARSRSPLLRRLVQEIRYVERSYVSKPTLKEVVIVSATRTPIGSFLGSLSLLPATKLGSIAIQGAIEKAGIPKEEVKEAYMGNVLQGGEGQAPTRQAVLGAGLPISTPCTTINKVCASGMKAIMMASQSLMCGHQDVMVAGGMESMSNVPYVMNRGSTPYGGVKLEDLIVKDGLTDVYNKIHMGSCAENTAKKLNIARNEQDAYAINSYTRSKAAWEAGKFGNEVIPVTVTVKGQPDVVVKEDEEYKRVDFSKVPKLKTVFQKENGTVTAANASTLNDGAAALVLMTADAAKRLNVTPLARIVAFADAAVEPIDFPIAPVYAASMVLKDVGLKKEDIAMWEVNEAFSLVVLANIKMLEIDPQKVNINGGAVSLGHPIGMSGARIVGHLTHALKQGEYGLASICNGGGGASAMLIQKL,seq_518018fa40dd709a,nadp+ +fold1_WT_idx002226,test,CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(O)=N[C@@H](CCCCN)C(O)=N[C@H](C)C(O)=N[C@H](C)C(=O)O)C(=O)O,MPVLNLNDPQAVERYEEFMRQSPYGQVTQDLGWAKVKNNWEPVDVYLEDDQGAIIAAMSMLLGDTPTDKKFAYASKGPVMDVTDVDLLDRLVDEAVKALDGRAYVLRFDPEVAYSDEFNTTLQDHGYVTRNRNVADAGMHATIQPRLNMVLDLTKFPDAKTTLDLYPSKTKSKIKRPFRDGVEVHSGNSATELDEFFKTYTTMAERHGITHRPIEYFQRMQAAFDADTMRIFVAEREGKLLSTGIALKYGRKIWYMYAGSMDGNTYYAPYAVQSEMIQWALDTNTDLYDLGGIESESTDDSLYVFKHVFVKDAPREYIGEIDKVLDPEVYAELVKD,seq_797b33fddffc9602,nadp+ +fold1_WT_idx002229,test,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MSAILSTTSKSFLSRGSTRQCQNMQKALFALLNARHYSSASEQTLKERFAEIIPAKAEEIKKFKKEHGKTVIGEVLLEQAYGGMRGIKGLVWEGSVLDPEEGIRFRGRTIPEIQRELPKAEGSTEPLPEALFWLLLTGEIPTDAQVKALSADLAARSEIPEHVIQLLDSLPKDLHPMAQFSIAVTALESESKFAKAYAQGVSKKEYWSYTFEDSLDLLGKLPVIASKIYRNVFKDGKITSTDPNADYGKNLAQLLGYENKDFIDLMRLYLTIHSDHEGGNVSAHTTHLVGSALSSPYLSLAAGLNGLAGPLHGRANQEVLEWLFKLREEVKGDYSKETIEKYLWDTLNAGRVVPGYGHAVLRKTDPRYTAQREFALKHFPDYELFKLVSTIYEVAPGVLTKHGKTKNPWPNVDSHSGVLLQYYGLTEASFYTVLFGVARAIGVLPQLIIDRAVGAPIERPKSFSTEKYKELVKKIESKN,seq_aaefa0919a83b7fb,nadp+ +fold1_MD_idx002230,test,O=C(O)C[C@H](Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)C(=O)O,MIERYSRPEMSAIWTDENRFQAWLEVEILACEAWAELGVIPKEDVKVMRENASFDINRILEEEKDTRHDVVAFTRAVSESLGEERKWVHYGLTSTDVVDTALSYLLKQANDILLKDLERFVDIIKEKAKEHKYTVMMGRTHGVHAEPTTFGLKLALWHEEMKRNLERFKQAKAGIEVGKISGAVGTYANIDPFVEQYVCEKLGLKAAPISTQTLQRDRHADYMATLALIATSIEKFAVEIRGLQKSETREVEEFFAKGQKGSSAMPHKRNPIGSENMTGMARVIRGYMMTAYENVPLWHERDISHSSAERIILPDATIALNYMLNRFSNIVKNLTVFPENMKRNMDRTLGLIYSQRVLLALIDTGLTREEAYDTVQPKAMEAWEKQVPFRELVEAEEKITSRLSPEKIADCFDYNYHLKNVDLIFERLGLA,seq_5db1c933c14f0ea0,nadp+ +fold1_MD_idx002236,test,O=C(O)C[C@H](Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)C(=O)O,MIERYSRPEMSAIWTDENRFQAWLEVEILACEAWAELGVIPKEDVKVMRENASFDINRILEDEKRTRHDVVAFTRAVSESLGEERKWVHYGLTSTDVVDTALSYLLKQANDILLKDLERFVDIIKEKAKEHKYTVMMGRTHGVHAEPTTFGLKLALWHEEMKRNLERFKQAKAGIEVGKISGAVGTYANIDPFVEQYVCEKLGLKAAPISTQTLQRDRHADYMATLALIATSIEKFAVEIRGLQKSETREVEEFFAKGQKGSSAMPHKRNPIGSENMTGMARVIRGYMMTAYENVPLWHERDISHSSAERIILPDATIALNYMLNRFSNIVKNLTVFPENMKRNMDRTLGLIYSQRVLLALIDTGLTREEAYDTVQPKAMEAWEKQVPFRELVEAEEKITSRLSPEKIADCFDYNYHLKNVDLIFERLGLA,seq_8fe49f5a3b0eaed8,isocitrate +fold1_WT_idx002237,test,O=C(O)CC(=O)C(=O)O,MADTKAKLTLNGDTAVELDVLKGTLGQDVIDIRTLGSKGVFTFDPGFTSTASCESKITFIDGDEGILLHRGFPIDQLATDSNYLEVCYILLNGEKPTQEQYDEFKTTVTRHTMIHEQITRLFHAFRRDSHPMAVMCGITGALAAFYHDSLDVNNPRHREIAAFRLLSKMPTMAAMCYKYSIGQPFVYPRNDLSYAGNFLNMMFSTPCEPYEVNPILERAMDRILILHADHEQNASTSTVRTAGSSGANPFACIAAGIASLWGPAHGGANEAALKMLEEISSVKHIPEFVRRAKDKNDSFRLMGFGHRVYKNYDPRATVMRETCHEVLKELGTKDDLLEVAMELENIALNDPYFIEKKLYPNVDFYSGIILKAMGIPSSMFTVIFAMARTVGWIAHWSEMHSDGMKIARPRQLYTGYEKRDFKSDIKR,seq_4b1bac2fb9da255f,isocitrate +fold1_WT_idx002240,test,CCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MTEPTIHKGLAGVTADVTAISKVNSDTNSLLYRGYPVQELAAKCSFEQVAYLLWNSELPNDSELKAFVNFERSHRKLDENVKGAIDLLSTACHPMDVARTAVSVLGANHARAQDSSPEANLEKAMSLLATFPSVVAYDQRRRRGEELIEPREDLDYSANFLWMTFGEEAAPEVVEAFNVSMILYAEHSFNASTFTARVITSTLADLHSAVTGAIGALKGPLHGGANEAVMHTFEEIGIRKDESLDEAATRSKAWMVDALAQKKKVMGFGHRVYKNGDSRVPTMKSALDAMIKHYDRPEMLGLYNGLEAAMEEAKQIKPNLDYPAGPTYNLMGFDTEMFTPLFIAARITGWTAHIMEQVADNALIRPLSEYNGPEQRQVP,seq_2910254615441473,isocitrate +fold1_MD_idx002247,test,N[C@@H](CC(=O)O)C(=O)O,MKTIGILGGMGPLATAELFRRIVIKTPAKRDQEHPKVIIFNNPQIPDKTAYILGKGEDPRPQLIWTAKRLEECGADFIIMPCNTAHAFVEDIRKAIKIPIISMIEETAKKVKELGFKKAGLLATTGTIVSGVYEKEFSKYGVEIMTPTEDEQKDVMRGIYEGVKAGNLKLGRELLLKTAKILEERGAECIIAGCTEVSVVLKQDDLKVPLIDPMDVIAEVAVKVALEK,seq_850daafc328139f0,"adenosine 2',5'-bisphosphate" +fold1_MD_idx002248,test,N[C@@H](CC(=O)O)C(=O)O,MKTIGILGGMGPLATAELFRRIVIKTPAKRDQEHPKVIIFNNPQIPDRTAYILGKGEDPRPQLIWTAKRLEECGADFIIMPCNTAHAFVEDIRKAIKIPIISMIEETAKKVKELGFKKAGLLATTGTIVSGVYEKEFSKYGVEIMTPTEDEQKDVMRGIYEGVLAGNLKLGRELLLKTAKILEERGAECIIAGCTEVSVVLKQDDLKVPLIDPMDVIAEVAVKVALEK,seq_6b0563cb7f973bda,l-malate +fold1_WT_idx002250,test,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O,MAERVLTRVHSLRERVDATLAAHRNEILLFLSRIESHGKGILKPHELLAEFDAIRQDDKNKLNEHAFEELLKSTQEAIVLPPWVALAIRLRPGVWEYIRVNVNALVVEELSVPEYLQFKEELVDGASNGNFVLELDFEPFTASFPKPTLTKSIGNGVEFLNRHLSAKMFHDKESMTPLLEFLRAHHYKGKTMMLNDRIQNSNTLQNVLRKAEEYLIMLPPETPYFEFEHKFQEIGLEKGWGDTAERVLEMVCMLLDLLEAPDSCTLEKFLGRIPMVFNVVILSPHGYFAQENVLGYPDTGGQVVYILDQVPALEREMLKRIKEQGLDIIPRILIVTRLLPDAVGTTCGQRIEKVYGAEHSHILRVPFRTEKGIVRKWISRFEVWPYMETFIEDVAKEISAELQAKPDLIIGNYSEGNLAASLLAHKLGVTQCTIAHALEKTKYPDSDIYWKKFDEKYHFSSQFTADLIAMNHTDFIITSTFQEIAGSKDTVGQYESHMAFTMPGLYRVVHGINVFDPKFNIVSPGADINLYFSYSETEKRLTAFHPEIDELLYSDVENDEHLCVLKDRTKPILFTMARLDRVKNLTGLVEWYAKNPRLRGLVNLVVVGGDRRKESKDLEEQAEMKKMYELIETHNLNGQFRWISSQMNRVRNGELYRYIADTKGAFVQPAFYEAFGLTVVEAMTCGLPTFATNHGGPAEIIVHGKSGFHIDPYHGEQAADLLADFFEKCKKDPSHWETISMGGLKRIEEKYTWQIYSESLLTLAAVYGFWKHVSKLDRLEIRRYLEMFYALKYRKMAEAVPLAAE,seq_4c8622e74e3a2948,mg2+ +fold1_MD_idx002254,test,N[C@H](CC(=O)O)C(=O)O,MKTIGILGGMGPLATAELFRRIVIKTPAKRDQEHPKVIIFNNPQIPDRTAYILGKGEDPRPQLIWTAKRLEECGADFIIMPCNTAHAFVEDIRKAIKIPIISMIEETAKKVKELGFKKAGLLATTGTIVSGVYEKEFSKYGVEIMTPTEDEQKDVMRGIYEGVLAGNLKLGRELLLKTAKILEERGAECIIAGCTEVSVVLKQDDLKVPLIDPMDVIAEVAVKVALEK,seq_6b0563cb7f973bda,d-apionate +fold1_WT_idx002258,test,C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O,MKKTFKLILVLMLSLTLVFGLTAPIQAASDTAVSNVVNYSTDVIYQIVTDRFVDGNTSNNPTGDLYDPTHTSLKKYFGGDWQGIINKINDGYLTGMGVTAIWISQPVENIYAVLPDSTFGGSTSYHGYWARDFKRTNPYFGSFTDFQNLINTAHAHNIKVIIDFAPNHTSPASETDPTYAENGRLYDNGTLLGGYTNDTNGYFHHYGGTDFSSYEDGIYRNLFDLADLNQQNSTIDSYLKSAIKVWLDMGIDGIRLDAVKHMPFGWQKNFMDSILSYRPVFTFGEWFLGTNEIDVNNTYFANESGMSLLDFRFSQKVRQVFRDNTDTMYGLDSMIQSTASDYNFINDMVTFIDNHDMDRFYNGGSTRPVEQALAFTLTSRGVPAIYYGTEQYMTGNGDPYNRAMMTSFNTSTTAYNVIKKLAPLRKSNPAIAYGTTQQRWINNDVYIYERKFGNNVALVAINRNLSTSYNITGLYTALPAGTYTDVLGGLLNGNSISVASDGSVTPFTLSAGEVAVWQYVSSSNSPLIGHVGPTMTKAGQTITIDGRGFGTTSGQVLFGSTAGTIVSWDDTEVKVKVPSVTPGKYNISLKTSSGATSNTYNNINILTGNQICVRFVVNNASTVYGENVYLTGNVAELGNWDTSKAIGPMFNQVVYQYPTWYYDVSVPAGTTIQFKFIKKNGNTITWEGGSNHTYTVPSSSTGTVIVNWQQ,seq_e0b96085cbcd7248,nadp+ +fold1_WT_idx002279,test,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSNYHVAVLAFPFATHAGLLLGLVQRLANALPNVTFTFFNTSKSNSSLFTTPHDNNIKPFNISDGVPEGYVVGKGGIEALIGLFFKSAKENIQNAMAAAVEESGKKITCVMADAFMWFSGEIAEELSVGWIPLWTSAAGSLSVHVYTDLIRENVEAQGIAGREDEILTFIPGFAELRLGSLPSGVVSGDLESPFSVMLHKMGKTIGKATALPVNSFEELDPPIVEDLKSKFNNFLNVGPFNLTTPPPSANITDEYGCIAWLDKQEPGSVAYIGFGTVATPPPNELKAMAEALEESKTPFLWSLKDLFKSFFPEGFLERTSEYGKIVSWAPQVQVLSHGSVGVFINHCGWNSVLESIAAGVPVICRPFFGDHQLNAWMVEKVWKIGVKIEGGVFTKDGTMLALDLVLSKDKRNTELKQQIGMYKELALNAVGPSGSSAENFKKLVDIITSCN,seq_41e5713da20b838c,2-deoxy-6-phospho-d-gluconate +fold1_MD_idx002283,test,O=C(CO)COP(=O)(O)O,MAPRKFFVGGNWKMNGDKKSLGELIHTLNGAKLSADTEVVCGAPSIYLDFARQKLDAKIGVAAQNCYKVPKGAFTGEISPAMIKDIGAAWVILGHSDRRHVFGESDELIGQKVAHALAEGLGVIACIGEKLDEREAGITEKVVFEQTKAIADNVKDWSKVVLAYDPVWAIGTGKTATPQQAQEVHEKLRGWLKSHVSDAVAQSTRIIYGGSVTGGNCKELASQHDVDGFLVGGASLKPEFVDIINAKH,seq_8d9a453e2fcd8789,d-galactose +fold1_WT_idx002283,test,OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,MNMSCKFEIVLLVSWWLLLVLVFGVESSMFSEFDRLDFPKHFIFGASSCAYQVEGAAFEDGRTLSTFDIAAHSGHLPGNGDITSDEYHKYKEDVELMVETGLDAYRFSISWSRLIPNGRGPVNPKGLEYYNNLVNALLTKGTQPHVTLLHSDLPQALRDEYGGLFISPKFIDDFVAYADVCFREFGDRVLHWTTFNEANFLAFGDENTPASALYLSAHHLLLAHASATRLYRENYQASQRGFIGINVYAYDFIPETNTEVDVIAAKRARDFFIGWFVQPLMNGEYPLTMRKNGGPRLPKFTPNETELLTGSYDFIGLNYYTAKTVKDDPVMLTVEPRNYYTDQGLISSYLGNIDPYQGHPFFNTPWGLHDVLQQFKQVYGNPPVYIHENGEVGDHDADYDKLINDIPRVEYLQGHIRAVLDAVRNGSNVKGYFVWSFLDMYELMYGTKFTFGLYYIDFNDPKLTRHPKLSQKWYSRFLKGEKASTKASIHTPNEAETHTYFY,seq_46055ffc816ecf03,d-galactose +fold1_WT_idx002285,test,COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,MNMSCKFEIVLLVSWWLLLVLVFGVESSMFSEFDRLDFPKHFIFGASSCAYQVEGAAFEDGRTLSTFDIAAHSGHLPGNGDITSDEYHKYKEDVELMVETGLDAYRFSISWSRLIPNGRGPVNPKGLEYYNNLVNALLTKGTQPHVTLLHSDLPQALRDEYGGLFISPKFIDDFVAYADVCFREFGDRVLHWTTFNEANFLAFGDENTPASALYLSAHHLLLAHASATRLYRENYQASQRGFIGINVYAYDFIPETNTEVDVIAAKRARDFFIGWFVQPLMNGEYPLTMRKNGGPRLPKFTPNETELLTGSYDFIGLNYYTAKTVKDDPVMLTVEPRNYYTDQGLISSYLGNIDPYQGHPFFNTPWGLHDVLQQFKQVYGNPPVYIHENGEVGDHDADYDKLINDIPRVEYLQGHIRAVLDAVRNGSNVKGYFVWSFLDMYELMYGTKFTFGLYYIDFNDPKLTRHPKLSQKWYSRFLKGEKASTKASIHTPNEAETHTYFY,seq_46055ffc816ecf03,nadp+ +fold1_WT_idx002286,test,OC[C@H]1O[C@@H]([O+]=c2cc3oc(-c4ccc(O)c(O)c4)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc-3c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,MNMSCKFEIVLLVSWWLLLVLVFGVESSMFSEFDRLDFPKHFIFGASSCAYQVEGAAFEDGRTLSTFDIAAHSGHLPGNGDITSDEYHKYKEDVELMVETGLDAYRFSISWSRLIPNGRGPVNPKGLEYYNNLVNALLTKGTQPHVTLLHSDLPQALRDEYGGLFISPKFIDDFVAYADVCFREFGDRVLHWTTFNEANFLAFGDENTPASALYLSAHHLLLAHASATRLYRENYQASQRGFIGINVYAYDFIPETNTEVDVIAAKRARDFFIGWFVQPLMNGEYPLTMRKNGGPRLPKFTPNETELLTGSYDFIGLNYYTAKTVKDDPVMLTVEPRNYYTDQGLISSYLGNIDPYQGHPFFNTPWGLHDVLQQFKQVYGNPPVYIHENGEVGDHDADYDKLINDIPRVEYLQGHIRAVLDAVRNGSNVKGYFVWSFLDMYELMYGTKFTFGLYYIDFNDPKLTRHPKLSQKWYSRFLKGEKASTKASIHTPNEAETHTYFY,seq_46055ffc816ecf03,nadp+ +fold1_MD_idx002287,test,O=C[C@H](O)COP(=O)(O)O,MTKIAMANFKSAMPIFKSHAYLKELEKTLKPQHFDRVFVFPDFFGLLPNSFLHFTLGVQNAYPRDCGAFTGEITSKHLEELKIHTLLIGHSERRTLLKESPSFLKEKFDFFKSKNFKIVYCIGEELTTREKGFKAVKEFLSEQLENIDLNYPNLVVAYEPIWAIGTKKSASLEDIYLTHGFLAQILNQKTPLLYGGSVNTQNAKEILGIDSVDGLLIGSASWELENFKTIISFL,seq_b0882eff7f9fbdf6,d-xylose +fold1_MD_idx002312,test,C[C@]12CCC(=O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,MNTPEHMTAVVQRYVAALNAGDLDGIVALFADDATVEDGVGSEPRSGTAAIREFYANSLKLPLAVELTQEVRAVANEAAFAFTVSFEYQGRKTVVAPIDHFRFNGAGKVVSMRALFGEKNIHAGA,seq_75107522530720f1,nad+ +fold1_MD_idx002319,test,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H]2C[C@H]1OO2,MPNYKLLYFNMRGRAEIIRYIFAYLDIKYEDHRIEQADWPKIKPTLPFGKIPVLEVEGLTLHQSLAIARYLTKNTDLAGKTELEQCQVDAVVDTLDDFMSLFPWAEENQDLKERTFNDLLTRQAPHLLKDLDTYLGDKEWFIGNYVTWADFYWDICSTTLLVLKPDLLGIYPRLVSLRNKVQAIPAISAWILKRPQTKF,seq_e05caf26404670e0,"5beta-androstane-3alpha,17beta-diol" +fold1_MD_idx002321,test,[Mg+2],MVKIVTVKTQAYQDQKPGTSGLRKRVKVFQSSANYAENFIQSIISTVEPAQRQEATLVVGGHGRFYMKEAIQLIARIAAANGIGRLVIGQNGILSTPAVSCIIRKIKAIGGIILTASHNPGGPNGDFGIKFNISNGGPAPEAITDKIFQISKTIEEYAVCPDLKVDLGVLGKQQFDLENKFKPFTVEIVDSVEAYATMLRSIFDFSALKELLSGPNRLKIRIDAMHGVVGPYVKKILCEELGAPANSAVNCVPLEDFGGHHPDPNLTYAADLVETMKSGEHDFGAAFDGDGDRNMILGKHGFFVNPSDSVAVIAANIFSIPYFQQTGVRGFARSMPTSGALDRVASATKIALYETPTGWKFFGNLMDASKLSLCGEESFGTGSDHIREKDGLWAVLAWLSILATRKQSVEDILKDHWQKYGRNFFTRYDYEEVEAEGANKMMKDLEALMFDRSFVGKQFSANDKVYTVEKADNFEYSDPVDGSISRNQGLRLIFTDGSRIVFRLSGTGSAGATIRLYIDSYEKDVAKINQDPQVMLAPLISIALKVSQLQERTGRTAPTVIT,seq_4ae26c680348901e,"3alpha,12alpha-dihydroxy-5beta-cholanate" +fold1_WT_idx002329,test,N=c1nc(O)c2nc[nH]c2[nH]1,MPSPMEDIEEILITEEQLKAKVKELGEMITRDYEGKDLVLIGVLKGAIMFMSDLSRAIDLPLSIDFMAVSSYGSSTKSSGIVKIIKDHDIDIEGKDVLIVEDIIDSGLTLAYLRETLLGRKPRSLKICTILDKPERREADVKVDYCGFKIPDKFVVGYGLDYAEKYRNLPFIGVLKPELYK,seq_4202ce3270b8584a,camphorquinone +fold1_MD_idx002332,test,CC(O)=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(=O)(O)O)O[C@@H]1O,MDLGAITKYSALHAKPNGLILQYGTAGFRTKAEHLDHVMFRMGLLAVLRSKQTKSTIGVMVTASHNPEEDNGVKLVDPLGEMLAPSWEEHATCLANAEEQDMQRVLIDISEKEAVNLQQDAFVVIGRDTRPSSEKLSQSVIDGVTVLGGQFHDYGLLTTPQLHYMVYCRNTGGRYGKATIEGYYQKLSKAFVELTKQASCSGDEYRSLKVDCANGIGALKLREMEHYFSQGLSVQLFNDGSKGKLNHLCGADFVKSHQKPPQGMEIKSNERCCSFEGDADRIVYYYHDADGHFHLIDGDKIATLISSFLKELLVEIGESLNIGVVQTAYANGSSTRYLEEVMKVPVYCTKTGVKHLHHKAQEFDIGVYFEANGHGTALFSTAVEMKIKQSAEQLEDKKRKAAKMLENIIDLFNQAAGDAISDMLVIEAILALKGLTVQQWDALYTDLPNRQLKVQVADRRVISTTDAERQAVTPPGLQEAINDLVKKYKLSRAFVRPSGTEDVVRVYAEADSQESADHLAHEVSLAVFQLAGGIGERPQPGF,seq_fc1ebe2f6318f62d,estradiol-17beta +fold1_MD_idx002351,test,CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C,MAEQLVEAPAYARTLDRAVEYLLSCQKDEGYWWGPLLSNVTMEAEYVLLCHILDRVDRDRMEKIRRYLLHEQREDGTWALYPGGPPDLDTTIEAYVALKYIGMSRDEEPMQKALRFIQSQGGIESSRVFTRMWLALVGEYPWEKVPMVPPEIMFLGKRMPLNIYEFGSWARATVVALSIVMSRQPVFPLPERARVPELYETDVPPRRRGAKGGGGWIFDALDRALHGYQKLSVHPFRRAAEIRALDWLLERQAGDGSWGGIQAPWFYALIALKILDMTQHPAFIKGWEGLELYGVELDYGGWMFQASISPVWDTGLAVLALRAAGLPADHDRLVKAGEWLLDRQITVPGDWAVKRPNLKPGGFAFQFDNVYYPDVDDTAVVVWALNTLRLPDERRRRDAMTKGFRWIVGMQSSNGGWGAYDVDNTSDLPNHIPFCDFGEVTDPPSEDVTAHVLECFGSFGYDDAWKVIRRAVEYLKREQKPDGSWFGRWGVNYLYGTGAVVSALKAVGIDTREPYIQKALDWVEQHQNPDGGWGEDCRSYEDPAYAGKGASTPSQTAWALMALIAGGRAESEAARRGVQYLVETQRPDGGWDEPYYTGTGFPGDFYLGYTMYRHVFPTLALGRYKQAIERR,seq_860fab8b463a2134,5beta-androstane-17beta-ol-3-one +fold1_MD_idx002356,test,CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C,MAEQLVEAPAYARTLDRAVEYLLSCQKDEGYWWGPLLSNVTMEAEYVLLCHILDRVDRDRMEKIRRYLLHEQREDGTWALYPGGPPDLDTTIEAYVALKYIGMSRDEEPMQKALRFIQSQGGIESSRVFTRMWLALVGEYPWEKVPMVPPEIMFLGKRMPLNIYEFGSWARATVVALSIVMSRQPVFPLPERARVPELYETDVPPRRRGAKGGGGWIFDALDRALHGYQKLSVHPFRRAAEIRALDWLLERQAGDGSWGGIQPPWFYALIALKILDMTQHPAFIKGWEGLELYGVELDYGGWMFQASISPVWDTGLAVLALRAAGLPADHDRLVKAGEWLLDRQITVPGDWAVKRPNLKPGGFAFQFDNVYYPDVDDTAVVVWALNTLRLPDERRRRDAMTKGFRWIVGMQSSNGGWGAYDVDNTSDLPNHIPACDFGEVTDPPSEDVTAHVLECFGSFGYDDAWKVIRRAVEYLKREQKPDGSWFGRWGVNYLYGTGAVVSALKAVGIDTREPYIQKALDWVEQHQNPDGGWGEDCRSYEDPAYAGKGASTPSQTAWALMALIAGGRAESEAARRGVQYLVETQRPDGGWDEPYYTGTGFPGDFYLGYTMYRHVFPTLALGRYKQAIERR,seq_b89d5b44a78181eb,"9alpha,11beta-prostaglandin f2" +fold1_MD_idx002357,test,CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C,MAEQLVEAPAYARTLDRAVEYLLSCQKDEGYWWGPLLSNVTMEAEYVLLCHILDRVDRDRMEKIRRYLLHEQREDGTWALYPGGPPDLDTTIEAYVALKYIGMSRDEEPMQKALRFIQSQGGIESSRVFTRMWLALVGEYPWEKVPMVPPEIMFLGKRMPLNIYEFGSWARATVVALSIVMSRQPVFPLPERARVPELYETDVPPRRRGAKGGGGWIFDALDRALHGYQKLSVHPFRRAAEIRALDWLLERQAGDGSWGGIQPPWFYALIALKILDMTQHPAFIKGWEGLELYGVELDYGGWMFQASISPVWDTGLAVLALRAAGLPADHDRLVKAGEWLLDRQITVPGDWAVKRPNLKPGGFAFQFDNVYYPDVDDTAVVVWALNTLRLPDERRRRDAMTKGFRWIVGMQSSNGGWGAYDVDNTSDLPNHIPFCDAGEVTDPPSEDVTAHVLECFGSFGYDDAWKVIRRAVEYLKREQKPDGSWFGRWGVNYLYGTGAVVSALKAVGIDTREPYIQKALDWVEQHQNPDGGWGEDCRSYEDPAYAGKGASTPSQTAWALMALIAGGRAESEAARRGVQYLVETQRPDGGWDEPYYTGTGFPGDFYLGYTMYRHVFPTLALGRYKQAIERR,seq_e13884ccdb6e25c6,isatin +fold1_WT_idx002364,test,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MSMTLGYWDIRGLAHAIRLLLEYTDSSYEEKKYTMGDAPDYDRSQWLNEKFKLGLDFPNLPYLIDGAHKITQSNAILCYIARKHNLCGETEEEKIRVDILENQAMDVSNQLARVCYSPDFEKLKPEYLEELPTMMQHFSQFLGKRPWFVGDKITFVDFLAYDVLDLHRIFEPNCLDAFPNLKDFISRFEGLEKISAYMKSSRFLPKPLYTRVAVWGNK,seq_26a68a23f298abf1,"5alpha-androstane-3alpha,17beta-diol" +fold1_MD_idx002366,test,C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O,MTSENPLLALREKISALDEKLLALLAERRELAVEVGKAKLLSHRPVRDIDRERDLLERLITLGKAHHLDAHYITRLFQLIIEDSVLTQQALLQQHLNKINPHSARIAFLGPKGSYSHLAARQYAARHFEQFIESGCAKFADIFNQVETGQADYAVVPIENTSSGAINDVYDLLQHTSLSIVGEMTLTIDHCLLVSGTTDLSTINTVYSHPQPFQACSKFLNRYPHWKIEYTESTSAAMEKVAQAKSPHVAALGSEAGGTLYGLQVLERIEANQRQNFTRFVVLARKAINVSDQVPAKTTLLMATGQQAGALVEALLVLRNHNLIMTRLESRPIHGNPWEEMFYLDIQANLESAEMQKALKELGEITRSMKVLGCYPSENVVPVDPT,seq_d7dffafdc2f748a8,17alpha-hydroxyprogesterone +fold1_MD_idx002390,test,O=P([O-])([O-])OP(=O)([O-])[O-],MSQDENIVKAVEESAEPAQVILGEDGKPLSKKALKKLQKEQEKQRKKEERALQLEAEREAREKKAAAEDTAKDNYGKLPLIQSRDSDRTGQKRVKFVDLDEAKDSDKEVLFRARVHNTRQQGATLAFLTLRQQASLIQGLVKANKEGTISKNMVKWAGSLNLESIVLVRGIVKKVDEPIKSATVQNLEIHITKIYTISETPEALPILLEDASRSEAEAEAAGLPVVNLDTRLDYRVIDLRTVTNQAIFRIQAGVCELFREYLATKKFTEVHTPKLLGAPSEGGSSVFEVTYFKGKAYLAQSPQFNKQQLIVADFERVYEIGPVFRAENSNTHRHMTEFTGLDMDMAFEEHYHEVLDTLSELFVFIFSELPKRFAHEIELVRKQYPVEEFKLPKDGKMVRLTYKEGIEMLRAAGKEIGDFEDLSTENEKFLGKLVRDKYDTDFYILDKFPLEIRPFYTMPDPANPKYSNSYDFFMRGEEILSGAQRIHDHALLQERMKAHGLSPEDPGLKDYCDGFSYGCPPHAGGGIGLERVVMFYLDLKNIRRASLFPRDPKRLRP,seq_e680353d397e7738,d-ribose +fold1_MD_idx002413,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MLKIFNTLTRQKEEFKPIHAGEVGMYVCGITVYDLCHIGHGRTFVAFDVVARYLRFLGYKLKYVRNITDIDDKIIKRANENGESFVAMVDRMIAEMHKDFDALNILRPDMEPRATHHIAEIIELTEQLIAKGHAYVADNGDVMFDVPTDPTYGVLSRQDLDQLQAGARVDVVDDKRNPMDFVLWKMSKEGEPSWPSPWGAGRPGWHIECSAMNCKQLGNHFDISGGGSDLMFPHSENEIAQSTCAHDGQYVNYWMHSGMVMVDREKMSKSLGNFFTVRDVLKYYDAETVRYFLMSGHYRSQLNYSEENLKQARAALERLYTALRGTDKTVAPAGGEAFEARFIEAMDDDFNTPEAYSVLFDMAREVNRLKAEDMAAANAMASHLRKLSAVLGLLEQEPEAFLQSGAQADDSEVAEIEALIQQRLDARKAKDWAAADAARDRLNEMGIVLEDGPQGTTWRRK,seq_856183dc65b1eea5,mg2+ +fold1_MD_idx002418,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MDGLVAQCSARLLQQEKEIKSLTAEIDRLKNCGHLEDSPSLDQLREENLKLKYRLNILQRSLQAEKRRRPTKNMININSRLQDVFGCAIKAAYPDLDNPPLVVTPSQQPKFGDYQCNSAMGISQMLKAKEQKVNPRGIAENITKHLPNNEYIDRVEIAGPGFINVHLRKDFVSEQLTNLLVNGIQLPALGENKKVIVDFSSPNIAKEMHVGHLRSTIIGESMSRLFEFAGYDVLRLNHVGDWGTQFGMLIAHLQDQFPDYLTVSPPIGDLQAFYKESKKRFDTEEEFKKRAYQCVVSLQSKDPDFIKAWNLICDVSRAEFNKIYDALDITLIERGESFYQDRMKDIVKEFEDKGYVQVDDGRKIVFVPGCSIPLTIVKSDGGFTYDTSDLAAIKQRLFEEKANKIIYVVDNGQAVHFQTIFAAAQMIGWYDPKVTQVTHVGFGVVLGEDKKKFKTRSGETVRLVDLLGEGLKRSMDKLKEKERDKVLTEEELTAAQTSIAYGCIKYADLSHNRLNDYIFSFDKMLDDRGNTAAYLLYAFTRIRSIARLANVDEEMLQKAARETKIVLDHEKEWKLGRCILRFPEILQKMLDDLFLHTLYDYIYELATTFTEFYDSCYCVEKDRQTGKVLKVNMWRMLLCEAVAAVMAKGFDILGIKPVQRM,seq_a7e4b984ad566c35,2-dehydropantoate +fold1_MD_idx002425,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MTKPIVFSGAQPSGELTIGNYMGALRQWVNMQDDYHCIYCIVDQHAITVRQDAQKLRKATLDTLALYLACGIDPEKSTIFVQSHVPEHAQLGWALNCYTYFGELSRMTQFKEKSARYAENINAGLFDYSVLMAADILLYQTNLVPVGEDQKQHLELSRDIAQRFNALYGEIFKVPEPFIPKSGARVMSLLEPTKKMSKSDDNRNNVIGLLEDPKSVVKKIKRAVTDSDEPPVVRYDVQNKAGVSNLLDILSAVTGQSIPELEKQFEGKMYGHLKGEVADAVSGMLTELQERYHRFRNDEAFLQQVMKDGAEKASAHASRTLKAVYEAIGFVAKP,seq_1ad77a8d85c194ab,(s)-2-acetolactate +fold1_WT_idx002428,test,N[C@@H](CS)C(=O)O,MSKIYEDNSLTIGHTPLVRLNRIGNGRILAKVESRNPSFSVKCRIGANMIWDAEKRGVLKPGVELVEPTSGNTGIALAYVAAARGYKLTLTMPETMSIERRKLLKALGANLVLTEGAKGMKGAIQKAEEIVASDPQKYLLLQQFSNPANPEIHEKTTGPEIWEDTDGQVDVFISGVGTGGTLTGVTRYIKGTKGKTDLITVAVEPTDSPVIAQALAGEEIKPGPHKIQGIGAGFIPGNLDLKLIDKVVGITNEEAISTARRLMEEEGILAGISSGAAVAAALKLQEDESFTNKNIVVILPSSGERYLSTALFADLFTEKELQQ,seq_14ff0d40e7497e3d,mn2+ +fold1_MD_idx002428,test,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MTKPIVFSGAQPSGELTIGNYMGALRQWVNMQDDYHCIYCIVDQHAITVRQDAQKLRKATLDTLALYLACGIDPEKSTIFVQSHVPEHAQLGWALNCYTYFGELSRMTQFKDKSARYAENINAGLFDYPVLMEADILLYQTNLVPVGEDQKQHLELSRDIAQRFNALYGEIFKVPEPFIPKSGARVMSLLEPTKKMSKSDDNRNNVIGLLEDPKSVVKKIKRAVTDSDEPPVVRYDVQNKAGVSNLLDILSAVTGQSIPELEKQFEGKMYGHLKGEVADAVSGMLTELQERYHRFRNDEAFLQQVMKDGAEKASAHASRTLKAVYEAIGFVAKP,seq_c421230f4680f8b3,mn2+ +fold1_MD_idx002429,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MTKPIVFSGAQPSGELTIGNYMGALRQWVNMQDDYHCIYCIVDQHAITVRQDAQKLRKATLDTLALYLACGIDPEKSTIFVQSHVPEHAQLGWALNCYTYFGELSRMTQFKDKSARYAENINAGLFDYPVLMAADILLYQTNLVPVGEDQKQHLELSRDIAQRFNALYGEIFKVPEPFIPKSGARVMSLLEPTKKISKSDDNRNNVIGLLEDPKSVVKKIKRAVTDSDEPPVVRYDVQNKAGVSNLLDILSAVTGQSIPELEKQFEGKMYGHLKGEVADAVSGMLTELQERYHRFRNDEAFLQQVMKDGAEKASAHASRTLKAVYEAIGFVAKP,seq_dbfb04406be34eec,homoisocitrate +fold1_WT_idx002432,test,O=C(O)c1cc(S)ccc1[N+](=O)[O-],MNTLEQTIGNTPLVKLQRLGPDNGSEIWVKLEGNNPAGSVKDRAALSMIVEAEKRGEIKPGDVLIEATSGNTGIALAMIAALKGYRMKLLMPDNMSQERRAAMRAYGAELILV \ No newline at end of file diff --git a/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold1_test/catpred_raw/catpred_input_valid_input.csv b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold1_test/catpred_raw/catpred_input_valid_input.csv new file mode 100644 index 00000000..ebad19bf --- /dev/null +++ b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold1_test/catpred_raw/catpred_input_valid_input.csv @@ -0,0 +1,511 @@ +pair_id,split,SMILES,sequence,pdbpath,substrate_name +fold1_WT_idx000016,test,CC=CCO,MANQVIRCKAAVAWEAGKPLSIEEIEVAPPQAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKPILHFMGTSTFSEYTVVADISVAKIDPSAPLDKVCLLGCGISTGYGAAVNTAKVEPGSTCAVFGLGGVGLAVIMGCKVAGASRIIGIDINKDKFAKAKEFGATECINPQDFSKSIQEVLIEMTDGGVDFSFECIGNVKVMRSALEAAHKGWGVSVVVGVAASGEEISTRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTGNLSFDQINKAFDLMHSGNSIRTVLKM,seq_5675a8c7dd47c1be,nad+ +fold1_WT_idx000017,test,OC1CCCCC1,MANQVIRCKAAVAWEAGKPLSIEEIEVAPPQAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKPILHFMGTSTFSEYTVVADISVAKIDPSAPLDKVCLLGCGISTGYGAAVNTAKVEPGSTCAVFGLGGVGLAVIMGCKVAGASRIIGIDINKDKFAKAKEFGATECINPQDFSKSIQEVLIEMTDGGVDFSFECIGNVKVMRSALEAAHKGWGVSVVVGVAASGEEISTRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTGNLSFDQINKAFDLMHSGNSIRTVLKM,seq_5675a8c7dd47c1be,nad+ +fold1_WT_idx000023,test,Cc1cn[nH]c1,STAGKVIKCKAAVLWEANKPFSLEEVEVAPPKAHEVRIKIVATGICRSDDHVVTGALAMPFPVILGHEAAGVVESVGEKVTLLKPGDAVIPLFVPQCGECRSCLSTKGNLCIKNDLSSSPTGLMADGTTRFTCKGKAIHHFIGTSTFTEYTVVHETAAAKIDSAAPLEKVCLIGCGFSTGYGAVLQTAKVEPGSTCAVFGLGGVGLSVVMGCKAAGASRIIAIDINKDKFAKAKELGATECVNPKDFKKPIHEVLTEMTGKGVDYSFEVIGRIETMTEALASCHYNYGVSVIVGVPPAAQKISFDPMLIFSGRTWKGSVFGGWKSKDAVPKLVADYMKKKFVLDPLITHTLPFTKINEGFDLLRTGKSIRTVLVL,seq_14a74d1e435a49be,nad+ +fold1_WT_idx000025,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,STAGKVIKCKAAVLWEANKPFSLEEVEVAPPKAHEVRIKIVATGICRSDDHVVTGALAMPFPVILGHEAAGVVESVGEKVTLLKPGDAVIPLFVPQCGECRSCLSTKGNLCIKNDLSSSPTGLMADGTTRFTCKGKAIHHFIGTSTFTEYTVVHETAAAKIDSAAPLEKVCLIGCGFSTGYGAVLQTAKVEPGSTCAVFGLGGVGLSVVMGCKAAGASRIIAIDINKDKFAKAKELGATECVNPKDFKKPIHEVLTEMTGKGVDYSFEVIGRIETMTEALASCHYNYGVSVIVGVPPAAQKISFDPMLIFSGRTWKGSVFGGWKSKDAVPKLVADYMKKKFVLDPLITHTLPFTKINEGFDLLRTGKSIRTVLVL,seq_14a74d1e435a49be,nad+ +fold1_MD_idx000026,test,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O,MHVNGKVALVTGAAQGIGRAFAEALLLKGAKVALVDWNLEAGVQCKAALDEQFEPQKTLFIQCDVADQQQLRDTFRKVVDHFGRLDILVNNAGVNNEKNWEKTLQINLVSVISGTYLGLDYMSKQNGGEGGIIINMSSLAGLMPVAQQPVYCASKHGIVGFTRSAALAANLMNSGVRLNAICPGFKNTAILESIEKEENMGQYIEYKDHIKDMIKYYGILDPPLIANGLITLIEDDALNGAIMKITTSKGIHFQDYDTTPFQAKTQ,seq_76ecaf576e7425c4,nad+ +fold1_WT_idx000028,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,STAGKVIKCKAAVLWETNKPFSIEEIEVAPPKAHEVRIKMVATGICRTDDHAATGNFVTPLPIVLGHEGAGIVESVGEGVTSVKPGDKVIPLFSPQCGKCRVCKHPESNLCIKNDLAAPRGTLLDGTCRFTCKGKSIHNFLSTSTYSQYTVVDEMAVAKIDEASPLEKVCLIGCGFTTGYGSAVQFAKVTPGSSCAVFGLGGVGLSVIIGCKTAGAARIIGVDTNKDKFAKAKELGATECINPLDYNKPIAEVLQEMTDGGVDFSFEVVGQLDTMMSALDSCHAACGVSVIIGVPPNAQNLSVNPMLLLGGRTWKGAIFGGYKSKDAVPKLVADFMAKKFPLEPLITHVLPFEKINEGFDLLRSGKSIRTVLTF,seq_896147e1374eef5a,nad+ +fold1_WT_idx000036,test,CCCCCCO,MSTAGKVIKCKAAVLWELHKPFTIEDIEVAPPKAHEVRIKMVATGVCRSDDHVVSGTLVTPLPAVLGHEGAGIVESVGEGVTCVKPGDKVIPLFSPQCGECRICKHPESNFCSRSDLLMPRGTLREGTSRFSCKGKQIHNFISTSTFSQYTVVDDIAVAKIDGASPLDKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVIIGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYSKPIQEVLQEMTDGGVDFSFEVIGRLDTMTSALLSCHAACGVSVVVGVPPNAQNLSMNPMLLLLGRTWKGAIFGGFKSKDSVPKLVADFMAKKFPLDPLITHVLPFEKINEAFDLLRSGKSIRTVLTF,seq_ec28de4ed34ea279,nadh +fold1_WT_idx000037,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSTAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICHTDDHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQNLSINPMLLLTGRTWKGAVYGGFKSKEGIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTVLTF,seq_058451849e1e842e,acetaldehyde +fold1_MD_idx000042,test,Cc1cc(O)c2ccccc2c1O,MSSGIHVALVTGGNKGIGLAIVRDLCRLFSGDVVLTARDVTRGQAAVQQLQAEGLSPRFHQLDIDDLQSIRALRDFLRKEYGGLDVLVNNAGIAFKVADPTPFHIQAEVTMKTNFFGTRDVATELLPLIKPQGRVVNVSSIMSVRALKSCSPELQQKFRSETITEEELVGLMNKFVEDTKKGVHQKEGWPSSAYGVTKIGVTVLSRIHARKLSEQRKGDKILLNACCPGWVRTDMAGPKATKSPEEGAETPVYLALLPPDAEGPHGQFVSEKRVEQW,seq_6412200de50a51c8,1-octanol +fold1_WT_idx000042,test,CC1=C(/C=C/C(C)=C\C=C\C(C)=C\CO)C(C)(C)CCC1,MSTAGKVIKCKAAVLWELHKPFTIEDIEVAPPKAHEVRIKMVATGVCRSDDHVVSGTLVTPLPAVLGHEGAGIVESVGEGVTCVKPGDKVIPLFSPQCGECRICKHPESNFCSRSDLLMPRGTLREGTSRFSCKGKQIHNFISTSTFSQYTVVDDIAVAKIDGASPLDKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVIIGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYSKPIQEVLQEMTDGGVDFSFEVIGRLDTMTSALLSCHAACGVSVVVGVPPNAQNLSMNPMLLLLGRTWKGAIFGGFKSKDSVPKLVADFMAKKFPLDPLITHVLPFEKINEAFDLLRSGKSIRTVLTF,seq_ec28de4ed34ea279,1-octanol +fold1_MD_idx000056,test,O=C1C(=O)c2ccccc2-c2ccccc21,MDPKSQRVKFNDGHFIPVLGFGTYAPEEVPKSEALEATKFAIEVGFRHVDSAHLYQNEEQVGQAIRSKIADGTVKREDIFYTSKLWCNSLQPELVRPALEKSLQNLQLDYVDLYIIHSPVSLKPGNKFVPKDESGKLIFDSVDLCHTWEALEKCKDAGLTKSIGVSNFNCKQLEKILNKPGLKYKPVCNQVECHPYLNQSKLLEFCKSHDIVLVAYAALGAQLLSEWVNSNNPVLLEDPVLCAIAKKHKQTPALVALRYQVQRGVVVLAKSFNKKRIKENMQVFDFELTPEDMKAIDGLNRNTRYYDFQQGIGHPEYPFSEEY,seq_3c069eb50132ece1,1-pentanol +fold1_WT_idx000060,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPWQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNNSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP,seq_c710a069269a44b2,2-buten-1-ol +fold1_WT_idx000063,test,CCCCCCCCO,MSTAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICHTDDHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQNLSINPMLLLTGRTWKGAVYGGFKSKEGIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTVLTF,seq_058451849e1e842e,1-butanol +fold1_MD_idx000064,test,O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,MAKYYNEPCHTFNEYLLIPGLSTVDCIPSNVNLSTPLVKFQKGQQSEINLKIPLVSAIMQSVSGEKMAIALAREGGISFIFGSQSIESQAAMVHAVKNFKAGFVVSDSNVKPDQTFADVLAISQRTTHNTVAVTDDGTPHGVLLGLVTQRDYPIDLTQTETKVSDMMTPFSKLVTAHQDTKLSEANKIIWEKKLNALPIIDDDQHLRYIVFRKDYDRSQVCHNELVDSQKRYLVGAGINTRDFRERVPALVEAGADVLCIDSSDGFSEWQKITIGWIREKYGDKVKVGAGNIVDGEGFRYLADAGADFIKIGIGGGSICITREQKGIGRGQATAVIDVVAERNKYFEETGIYIPVCSDGGIVYDYHMTLALAMGADFIMLGRYFARFEESPTRKVTINGSVMKEYWGEGSSRARNWQRFDLGGKQKLSFEEGVDSYVPYAGKLKDNVEASLNKVKSTMCNCGALTIPQLQSKAKITLVSSVSIVEGGAHDVIVKDRINDYHPK,seq_fc500fa7bab7b53f,12-hydroxydodecanoic acid +fold1_MD_idx000074,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MLRIAKEALTFDDVLLVPAHSTVLPNTADLSTQLTKTIRLNIPMLSAAMATVTEARLAIALAQEGGIGFIHKNMSIERQAEEVRRVKKHESGVVTDPQTVLPTTTLREVKELTERNGFAGYPVVTEENELVGIITGRDVRFVTDLNQPVSVYMTPKERLVTVREGEAREVVLAKMHEKRVEKALVVDDEFHLIGMITVKDFQKAERKPNACKDEQGRLRVGAAVGAGAGNEERVDALVAAGVDVLLIDSSHGHSEGVLQRIRETRAKYPDLQIIGGNVATAAGARALAEAGCSAVKVGIGPGSICTTRIVTGVGVPQITAVADAVEALEGTGIPVIADGGIRFSGDIAKAIAAGASAVMVGSMLAGTEESPGEIELYQGRSYKSYRGMGSLGAMSKGSSDRYFQSDNAADKLVPEGIEGRVAYKGRLKEIIHQQMGGLRSCMGLTGCGTIDELRTKAEFVRISGAGIQESHVHDVTITKESPNYRLGS,seq_ceed38078412d9c6,nadh +fold1_WT_idx000076,test,CCO,MSTAGKVIKCKAAVLWEEKKPFSIEEVEVAPPKAHEVRIKMVATGICRSDDHVVSGTLVTPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFTPQCGKCRVCKHPEGNFCLKNDLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVTALSCCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGAIFGGFKSKDSVPKLVADFMAKKFALDPLITHVLPFEKINEGFDLLRSGESIRTILTF,seq_a6cdecc7fae77393,ethanol +fold1_MD_idx000077,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MLRIAKEALTFDDVLLVPAHSTVLPNTADLSTQLTKTIRLNIPMLSAAMDTVTEARLAIALAQEGGIGFIHKNMSIERQAEEVRRVKKHESGVVTDPQTVLPTTTLREVKELTERNGFAGYPVVTEENELVGIITGRDVRFVTDLNQPVSVYMTPKERLVTVREGEAREVVLAKMHEKRVEKALVVDDEFHLIGMITVKDFQKAERKPNACKDEQGRLRVGAAVGAGAGNEERVDALVAAGVDVLLIDSSHGHSEGVLQRIRETRAKYPDLQIIGGNVATAAGARALAEAGCSAVKVGIGPGSICTTRIVTGVGVPQITAVADAVEALEGTGIPVIADGGIRFSGDIAKAIAAGASAVMVGSMLAGTEASPGEIELYQGRSYKSYRGMGSLGAMSKGSSDRYFQSDNAADKLVPEGIEGRVAYKGRLKEIIHQQMGGLRSCMGLTGCGTIDELRTKAEFVRISGAGIQESHVHDVTITKESPNYRLGS,seq_a0f9e0ff11d11a5d,ethanol +fold1_MD_idx000081,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MLRIAKEALTFDDVLLVPAHSTVLPNTADLSTQLTKTIRLNIPMLSAAMDTVTEARLAIALAQEGGIGFIHKNMSIERQAEEVRRVKKHESGVVTDPQTVLPTTTLREVKELTERNGFAGYPVVTEENELVGIITGRDVRFVTDLNQPVSVYMTPKERLVTVREGEAREVVLAKMHEKRVEKALVVDDEFHLIGMITVKAFQKAERKPNACKDEQGRLRVGAAVGAGAGNEERVDALVAAGVDVLLIDSSHGHSEGVLQRIRETRAKYPDLQIIGGNVATAAGARALAEAGCSAVKVGIGPGSICTTRIVTGVGVPQITAVADAVEALEGTGIPVIADGGIRFSGDIAKAIAAGASAVMVGSMLAGTEESPGEIELYQGRSYKSYRGMGSLGAMSKGSSDRYFQSDNAADKLVPEGIEGRVAYKGRLKEIIHQQMGGLRSCMGLTGCGTIDELRTKAEFVRISGAGIQESHVHDVTITKESPNYRLGS,seq_824c59abce7cd0ad,ethanol +fold1_WT_idx000081,test,CCCCCCO,MSTAGKVIKCKAAVLWEEKKPFSIEEVEVAPPKAHEVRIKMVATGICRSDDHVVSGTLVTPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFTPQCGKCRVCKHPEGNFCLKNDLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVTALSCCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGAIFGGFKSKDSVPKLVADFMAKKFALDPLITHVLPFEKINEGFDLLRSGESIRTILTF,seq_a6cdecc7fae77393,ethanol +fold1_WT_idx000090,test,OC1CCCCC1,MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAVGICGTDDHVVSGTMVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLAIPQCGKCRICKNPESNYCLKNDVSNPQGTLQDGTSRFTCRRKPIHHFLGISTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAIMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSMNPMLLLTGRTWKGAILGGFKSKECVPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTILMF,seq_7d59d34e1e507c90,nad+ +fold1_MD_idx000099,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MDLSAASHRIPLSDGNSIPIIGLGTYSEPKSTPKGACATSVKVAIDTGYRHIDGAYIYQNEHEVGEAIREKIAEGKVRREDIFYCGKLWATNHVPEMVRPTLERTLRVLQLDYVDLYIIHVPMAFKPGDEIYPRDENGKWLYHKSNLCATWEAMEACKDAGLVKSLGVSNFNRRQLELILNKPGLKHKPVSNQVECHPYFTQPKLLKFCQQHDIVITAYSPLGTSRNPIWVNVSSPPLLKDALLNSLGKRYNKTAAQIVLRFNIQRGVVVIPKSFNLERIKENFQIFDFSLTEEEMKDIEALNKNVRFVELLMWRDHPEYPFHDEY,seq_239be2999c1039e6,(r)-2-butanol +fold1_WT_idx000102,test,C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12,MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAAGICRSDEHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRICKNPESNYCLKNDLGNPRGTLQDGTRRFTCSGKPIHHFVGVSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSINPMLLLTGRTWKGAIFGGFKSKESVPKLVADFMAKKFSLDALITNILPFEKINEGFDLLRSGKSIRTVLTF,seq_703fd8a9f0cc228b,1-hexanol +fold1_MD_idx000107,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MDSISLRVALNDGNFIPVLGFGTTVPEKVAKDEVIKATKIAIDNGFRHFDSAYLYEVEEEVGQAIRSKIEDGTVKREDIFYTSKLWSTFHRPELVRTCLEKTLKSTQLDYVDLYIIHFPMALQPGDIFFPRDEHGKLLFETVDICDTWEAMEKCKDAGLAKSIGVSNFNCRQLERILNKPGLKYKPVCNQVECHLYLNQSKMLDYCKSKDIILVSYCTLGSSRDKTWVDQKSPVLLDDPVLCAIAKKYKQTPALVALRYQLQRGVVPLIRSFNAKRIKELTQVFEFQLASEDMKALDGLNRNFRYNNAKAFDDHPNHPFTDE,seq_a08b37f426678534,nad+ +fold1_WT_idx000111,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MDLTNKNVIFVAALGGIGLDTSRELVKRNLKNFVILDRVENPTALAELKAINPKVNITFHTYDVTVPVAESKKLLKKIFDQLKTVDILINGAGILDDHQIERTIAINFTGLVNTTTAILDFWDKRKGGPGGIIANICSVTGFNAIHQVPVYSASKAAVVSFTNSLAKLAPITGVTAYSINPGITRTPLVHTFNSWLDVEPRVAELLLSHPTQTSEQCGQNFVKAIEANKNGAIWKLDLGTLEAIEWTKHWDSHI,seq_1ea15d270fb7d9a7,nad+ +fold1_MD_idx000119,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MDSISLRVALNDGNFIPVLGFGTTVPEKVAKDEVIKATKIAIDNGFRHFDSAYLYEVEEEVGQAIRSKIEDGTVKREDIFYTSKLWSTFHRPELVRTCLEKTLKSTQLDYVDLYIIHFPMALQPGDIFFPRDEHGKLLFETVDICDTWEAMEKCKDAGLAKSIGVSNFNCRQLERILNKPGLKYKPVCNQVECHLYLNQSKMLDYCKSKDIILVSYATLGSSRDKTWVDQKSPVLLDDPVLCAIAKKYKQTPALVALRYQLQRGVVPLIRSFNAKRIKELTQVFEFQLASEDMKALDGLNRNFRYNNAKYFDDHPNHPFTDE,seq_d25c4854cd21247c,nad+ +fold1_MD_idx000120,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MDSISLRVALNDGNFIPVLGFGTTVPEKVAKDEVIKATKIAIDNGFRHFDSAYLYEVEEEVGQAIRSKIEDGTVKREDIFYTSKLWSTFHRPELVRTCLEKTLKSTQLDYVDLYIIHFPMALQPGDIFFPRDEHGKLLFETVDICDTWEAMEKCKDAGLAKSIGVSNFNCRQLERILNKPGLKYKPVCNQVECHLYLNQSKMLDYCKSKDIILVSYCTLGSSRDKTWVDQKSPVLLDDPVLAAIAKKYKQTPALVALRYQLQRGVVPLIRSFNAKRIKELTQVFEFQLASEDMKALDGLNRNFRYNNAKYFDDHPNHPFTDE,seq_8c81e058b5ffafdd,nad+ +fold1_MD_idx000127,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MAGRWNLEGCTALVTGGSRGIGYGIVEELASLGASVYTCSRNQKELNDCLTQWRSKGFKVEASVCDLSSRSERQELMNTVANHFHGKLNILVNNAGIVIHKEAKDYTVEDYSLIMSINFEAAYHLSVLAHPFLKASERGNVVFISSVSGALAVPYEAVYGATKGAMDQLTRCLAFEWAKDNIRVNGVGPGVIATSLVEMTIQDPEQKENLNKLIDRCALRRMGEPKELAAMVAFLCFPAASYVTGQIIYVDGGLMANCGF,seq_fe6dbf098df2bafa,nad+ +fold1_MD_idx000131,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MAGRWNLEGCTALVTGGSRGIGYGIVEELASLGASVYTCSRNQKELNDCLTQWRSKGFKVEASVCDLSSRSERQELMNTVANHFHGKLNILVNNAGIVIYKEAKDYTVEDYSLIMSINFEAAYHLSVLAHPFLKASERGNVVFISSVAGALAVPYVAVYGATKGAMDQLTRCLAFEWAKDNIRVNGVGPGVIATSLVEMTIQDPEQKENLNKLIDRCALRRMGEPKELAAMVAFLCFPAASYVTGQIIYVDGGLMANCGF,seq_f90e4c1d17089b81,nad+ +fold1_MD_idx000142,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,AASSTNARLTNPPRLLSKPRLSPTSVANLRFPAADFSTRFFADSSSPRLRSVPFPVVFSDQRRRRSMEPSNVYVASNSTEMEIGSHDIVKNPSLICAPVMADSIDKMVIETSKAHELGADLVEIRLDWLKDFNPLEDLKTIIKKSPLPTLFTYRPKWEGGQYEGDENERRDVLRLAMELGADYIDVELQVASEFIKSIDGKKPGKFKVIVSSHNYQNTPSVEDLDGLVARIQQTGADIVKIATTAVDIADVARMFHITSKAQVPTIGLVMGERGLMSRILCSKFGGYLTFGTLDSSKVSAPGQPTIKDLLDLYNFRRIGPDTKVYGIIGKPVSHSKSPIVHNQAFKSVDFNGVYVHLLVDNLVSFLQAYSSSDFAGFSCTIPHKEAALQCCDEVDPLAKSIGAVNTILRRKSDGKLLGYNTDCIGSISAIEDGLRSSGDPSSVPSSSSPLASKTVVVIGAGGAGKALAYGAKEKGAKVVIANRTYERALELAEAIGGKALSLTDLDNYHPEDGMVLANTTSMGMQPNVEETPISKDALKHYALVFDAVATPRITRLLREAEESGAITVSGSEMFVRQAYEQFEIFTGLPAPKELYWQIMSKY,seq_ad00cfb11102b722,nad+ +fold1_WT_idx000145,test,CCCCCCO,MANEVIKCKAAVAWEAGKPLSIEEIEVAPPKAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKTILHYMGTSTFSEYTVVADISVAKIDPLAPLDKVCLLGCGISTGYGAAVNTAKLEPGSVCAVFGLGGVGLAVIMGCKVAGASRIIGVDINKDKFARAKEFGATECINPQDFSKPIQEVLIEMTDGGVDYSFECIGNVKVMRAALEACHKGWGVSVVVGVAASGEEIATRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTHNLSFDEINKAFELMHSGKSIRTVVKI,seq_d564911abb9c94b6,nad+ +fold1_MD_idx000145,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MKQLTILGSTGSIGCSTLDVVRHNPEHFRVVALVAGKNVTRMVEQCLEFSPRYAVMDDEASAKLLKTMLQQQGSRTEVLSGQQAACDMAALEDVDQVMAAIVGAAGLLPTLAAIRAGKTILLANKESLVTCGRLFMDAVKQSKAQLLPVDSEHNAIFQSLPQPIQHNLGYADLEQNGVVSILLTGSGGPFRETPLRDLATMTPDQACRQPNWSMGRKISVDSATMMNKGLEYIEARWLFNASASQMEVLIHPQSVIHSMVRYQDGSVLAQLGEPDMRTPIAHTMAWPNRVNSGVKPLDFCKLSALTFAAPDYDRYPCLKLAMEAFEQGQAATTALNAANEITVAAFLAQQIRFTDIAALNLSVLEKMDMREPQCVDDVLSVDANAREVARKEVMRLAS,seq_122f11b6c69f8c75,nad+ +fold1_MD_idx000149,test,O=C([O-])C(=O)CO,MKIIAYAVRDDERPFFDTWMKENPDVEVKLVPELLTEDNVDLAKGFDGADVYQQKDYTAEVLNKLADEGVKNISLRNVGVDNLDVPTVKARGLNISNVPAYSPNAIAELSVTQLMQLLRQTPLFNKKLAKQDFRWAPDIAKELNTMTVGVIGTGRIGRAAIDIFKGFGAKVIGYDVYRNAELEKEGMYVDTLDELYAQADVITLHVPALKDNYHMLNADAFSKMKDGAYILNFAKGTLIDSEDLIKALDSGKVAGAALDTYEYETKIFNKDLEGQTIDDKVFMNLFNRDNVLITPHTAFYTETAVHNMVHVSMNSNKQFIETGKADTQVKFD,seq_76d8a203902f6b73,nad+ +fold1_MD_idx000156,test,O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1,MDVTAKYELIGLMAYPIRHSLSPEMQNKALEKAGLPFTYMAFEVDNDSFPGAIEGLKALKMRGTGVAMPNKQLACEYVDELTPAAKLVGAINTIVNDDGYLRGYNTDGTGHIRAIKESGFDIKGKTMVLLGAGGASTAIGAQGAIEGLKEIKLFNRRDEFFDKALAFAQRVNENTDCVVTVTDLADQQAFAEALASADILTNGTKVGMKPLENESLVNDISLLHPGLLVTECVYNPHMTKLLQQAQQAGCKTIDGYGMLLWQGAEQFTLWTGKDFPLEYVKQVMGFGA,seq_de223695bc42246f,nad+ +fold1_MD_idx000159,test,O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1,MDVTAKYELIGLMAYPIRHSLSPEMQNKALEKAGLPFTYMAFEVDNDSFPGAIEGLKALKMRGTGVSMPNKQLACEYVDELTPAAKLVGAINTIVNDDGYLRGYNTDGTGHIRAIKESGFDIKGKTMVLLGAGGASTAIGAQGAIEGLKEIKLFNRRDEFFDKALAFAQRVNENTDCVVTVTDLADQQAFAEALASADILTNGTKVGMKPLENESLVNDISLLHPGLLVTECVYNPHMTKLLQQAQQAGCKTIDGYGMLLWAGAEQFTLWTGKDFPLEYVKQVMGFGA,seq_dc2ba9c6964801cc,nad+ +fold1_WT_idx000160,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MLYANPNTESSPVGFRKKYDNFI,seq_0dc3eafd5449ed76,nad+ +fold1_WT_idx000161,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MSIPETQKGVIFYESHGKLEYKDIPVPKPKANELLINVKYSGVCHTDLHAWHGDWPLPVKLPLVGGHEGAGVVVGMGENVKGWKIGDYAGIKWLNGSCMACEYCELGNESNCPHADLSGYTHDGSFQQYATADAVQAAHIPQGTDLAQVAPILCAGITVYKALKSANLMAGHWVAISGAAGGLGSLAVQYAKAMGYRVLGIDGGEGKEELFRSIGGEVFIDFTKEKDIVGAVLKATDGGAHGVINVSVSEAAIEASTRYVRANGTTVLVGMPAGAKCCSDVFNQVVKSISIVGSYVGNRADTREALDFFARGLVKSPIKVVGLSTLPEIYEKMEKGQIVGRYVVDTSK,seq_b9dd1320f0f007db,nad+ +fold1_WT_idx000171,test,CCC(=O)C(C)=O,MELFLAGRRVLVTGAGKGIGRGTVQALHATGARVVAVSRTQADLDSLVRECPGIEPVCVDLGDWEATERALGSVGPVDLLVNNAAVALLQPFLEVTKEAFDRSFEVNLRAVIQVSQIVARGLIARGVPGAIVNVSSQCSQRAVTNHSVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTSMGQATWSDPHKAKTMLNRIPLGKFAEVEHVVNAILFLLSDRSGMTTGSTLPVEGGFWAC,seq_09a3ef8dc8ddb065,nad+ +fold1_WT_idx000173,test,CCCC(=O)C(C)=O,MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAHVVAVSRTQADLDSLVSECPGVETVCVDLADWEATEQALSSVGPVDLLVNNAAVALLQPFLEVTKEAFDMSFNVNLRAVIQVSQIVARGMIARGAPGAIVNVSSQASQRALANHSVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTSMGRTNWSDPHKAKVMLDRIPLGKFAEVENVVDAILFLLSHRSNMTTGSTLPVDGGFLVT,seq_effc248fbabec511,nad+ +fold1_MD_idx000179,test,O=C([O-])C[C@H](O)C(=O)[O-],MLSRLRVVSTTCTLACRHLHIKEKGKPLMLNPRTNKGMAFTLQERQMLGLQGLLPPKIETQDIQALRFHRNLKKMTSPLEKYIYIMGIQERNEKLFYRILQDDIESLMPIVYTPTVGLACSQYGHIFRRPKGLFISISDRGHVRSIVDNWPENHVKAVVVTDGERILGLGDLGVYGMGIPVGKLCLYTACAGIRPDRCLPVCIDVGTDNIALLKDPFYMGLYQKRDRTQQYDDLIDEFMKAITDRYGRNTLIQFEDFGAHNAFRFLRKYREKYCTFNDDIQGTAAVALAGLLAAQKVISKPISEHKILFLGAGEAALGIANLIVMSMVENGLSEQEAQKKIWMFDKYGLLVKGRKAKIDSYQEPFTHSAPESIPDTFEDAVNILKPSTIIGVAGAGRLFTPDVIRAMASINERPVIFALSNPTAQAECTAEEAYTLTEGRCLFASGSPFGPVKLTDGRVFTPGQGNNVYIFPGVALAVILCNTRHISDSVFLEAAKALTSQLTDEELAQGRLYPPLANIQEVSINIAIKVTEYLYANKMAFRYPEPEDKAKYVKERTWRSEYDSLLPDVYEWPESASSPPVITE,seq_8222507c344135ee,nad+ +fold1_MD_idx000192,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MLSRLRVVSTTCTLACRHLHIKEKGKPLMLNPRTNKGMAFTLQERQMLGLQGLLPPKIETQDIQALRFHRNLKKMTSPLEKYIYIMGIQERNEKLFYRILQDDIESLMPIVYTPTVGLACSQYGHIFRRPKGLFISISDRGHVRSIVDNWPENHVKAVVVTDGERILGLGDLGVYGMGIPVGKLCLYTACAGIRPDRCLPVCIDVGTDNIALLKDPFYMGLYQKRDRTQQYDDLIDEFMKAITDRYGRNTLIQFEDFGNHNAFRFLRKYREKYCTFNDDIQGTAAVALAGLLAAQKVISKPISEHKILFLGAGEAALGIANLIVMSMVENGLSEQEAQKKIWMFDKYGLLVKGRKAKIDSYQEPFTHSAPESIPDTFEDAVNILKPSTIIGVAGAGRLFTPDVIRAMASINERPVIFALSNPTAQAECTAEEAYTLTEGRCLFASGSPFGPVKLTDGRVFTPGQGNNVYIFPGVALAVILCNTRHISDSVFLEAAKALTSQLTDEELAQGRLYPPLANIQEVSINIAIKVTEYLYANKMAFAYPEPEDKAKYVKERTWRSEYDSLLPDVYEWPESASSPPVITE,seq_e88d3d1161169a74,nad+ +fold1_WT_idx000202,test,O=C(CO)CO,MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT,seq_6365954640599005,nad+ +fold1_MD_idx000215,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MLSTRTAAVAASASPASPWKLGGRSEGGASCDGCRTYRNTLRRRAAPAKVRALPPRRVDAVAMVSNAETETEKEQEEAAAASEELPVMPWATSVASGYTLLRDPHHNKGLAFTEEERDGHYLRGLLPPAVLSQELQIKKFMNTLRQYQTPLQRYIAMMNLQETDERLFYKLLIDNVVELLPFVYTPTVGEACQKYGSIFGRPQGLYVSLKDKGKVLEVLRNWPHRNIQVICVTDGELILGLGDLGCQGMGIPVGKLALYTALGGVDPSVCLPITIDVGTNNEFLLNDEFYIGLRQKRATGEEYDELIEEFMSAVKQFYGEKVLIQFEDFANHNAFDLLEKYSKSHLVFNDDIQGTASVVLAGLLAALKMVGGTLAEQTYLFLGAGEAGTGIAELIALEISKQTNAPIEECRKKVWLVDSKGLIVDSRKGSLQPFKKPWAHEHEPLKTLYDAVQSIKPTVLIGTSGVGRTFTKEIIEAMSSFNERPIIFSLSNPTSHSECTAEQAYTWSQGRSIFASGSPFAPVEYEGKTFVPGQSNNAYIFPGLGLGLVISGAVRVHEDMLLAASKALADQATQDNFEKGSIFPPFTSIRKISAHIAAAVAGKAYELGLATRLPPPSDLVKYAENCMYTPVYRNYR,seq_fad66fae62cadc49,all-trans-retinal +fold1_WT_idx000219,test,O=C[C@@H](O)[C@H](O)CO,MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT,seq_6365954640599005,9-cis-retinal +fold1_WT_idx000229,test,O=C(CO)[C@H](O)[C@H](O)CO,MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT,seq_6365954640599005,nadh +fold1_MD_idx000231,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPDIAGQDKANPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTKDFESLMDGAKLLKCSEFGDAIIENM,seq_f3b15b11d66aaa0a,nadh +fold1_MD_idx000234,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPDIAGQDKANPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTGDFEGLMDGAKLLKCSEFGDAIIENM,seq_ed43dc833fd00fd3,ethanol +fold1_MD_idx000235,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MAKIKVEGTVVELDGDEMTRVIWKDIKDRLILPYLDVNLDYYDLGIEHRDETDDQVTIDAAHAIQKHHVGVKCATITPDEARVKEFGLKKMWKSPNGTIRNILGGTIFREPIVMSNVPRLVPGWTKPIVVARHAFGDQYKATDFKVPGAGQLTVTFTPDDGSEPIQHVVYNYGEDGGVAQVQYNVNDSIRGFARACFNYGLMRHYPVYLSTKNTILKAYDGQFKDIFAEVFETEYKDRYAEAGLTYEHRLIDDMVASSLKWHGGYIWACKNYDGDVQSDSVAQGFGSLGLMTSVLMTPDGQTVEAEAAHGTVTDHYRRWQKGEKTSTNPIASIFAWTGGLKHRADLDGTPEVRHFAKTLEKVIVDTVEGGQMTKDLAMLIGPDEPWLDTDGFMNALDENLAKALAE,seq_4c181fed363fe0e5,nad+ +fold1_WT_idx000237,test,O=C(CO)[C@H](O)[C@@H](O)CO,MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAQVVAVSRTREDLDSLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVATLQPFLEVTKEACDTSFNVNFRAVVQVSQIVARGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTPMGRANWSDPHKAKVMLDRIPLGKFAEVENVVDTILFLLSNRSSMTTGSALPVDGGFLAT,seq_58e775d6beada24f,ethanol +fold1_MD_idx000237,test,O=C(O)CC(C(=O)O)C(O)C(=O)O,MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHMGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM,seq_5401ee499b00d3a3,ethanol +fold1_MD_idx000240,test,O=C(O)CC[C@@H](O)C(=O)O,MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIFAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM,seq_53994fd00eeceaa0,ethanol +fold1_WT_idx000242,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT,seq_6365954640599005,ethanol +fold1_WT_idx000244,test,OC[C@@H](O)C(O)[C@@H](O)CO,MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVALLQPFLEVTKEACDTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT,seq_2c0bb0df4a8502ca,ethanol +fold1_MD_idx000246,test,O=C(O)CCC(=O)C(=O)O,MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFCENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM,seq_86436b762f48776d,ethanol +fold1_MD_idx000250,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGRQAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL,seq_7a7e9cf353d6da98,ethanol +fold1_MD_idx000257,test,O=C(O)CCC(=O)C(=O)O,MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIQNILGGTVFREAIICKNIPRLVSGWVKPIIIGRHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL,seq_209d86de19e3d71e,ethanol +fold1_MD_idx000260,test,O=C(O)CCC(=O)C(=O)O,MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGGHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL,seq_b22697578753dec2,ethanol +fold1_WT_idx000266,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MWLYLAVFVGLYYLLHWYRERQVLSHLRDKYVFITGCDSGFGKLLARQLDARGLRVLAACLTEKGAEQLRGQTSDRLETVTLDVTKTESVAAAAQWVKECVRDKGLWGLVNNAGISLPTAPNELLTKQDFVTILDVNLLGVIDVTLSLLPLVRRARGRVVNVSSVMGRVSLFGGGYCISKYGVEAFSDSLRRELSYFGVKVAMIEPGYFKTAVTSKERFLKSFLEIWDRSSPEVKEAYGEKFVADYKKSAEQMEQKCTQDLSLVTNCMEHALIACHPRTRYSAGWDAKLLYLPMSYMPTFLVDAIMYWVSPSPAKAL,seq_91b6708f1d46e28c,ethanol +fold1_WT_idx000272,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEATKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAVEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY,seq_66391f85e632a78f,ethanol +fold1_WT_idx000277,test,OCC1(O)OC[C@@H](O)[C@@H](O)[C@H]1O,MSPSAVDDAPKATGAAISVKPNIGVFTNPKHDLWISEAEPSADAVKSGADLKPGEVTIAVRSTGICGSDVHFWHAGCIGPMIVEGDHILGHESAGEVIAVHPTVSSLQIGDRVAIEPNIICNACEPCLTGRYNGCEKVEFLSTPPVPGLLRRYVNHPAVWCHKIGNMSWENGALLEPLSVALAGMQRAKVQLGDPVLVCGAGPIGLVSMLCAAAAGACPLVITDISESRLAFAKEICPRVTTHRIEIGKSAEETAKSIVSSFGGVEPAVTLECTGVESSIAAAIWASKFGGKVFVIGVGKNEISIPFMRASVREVDIQLQYRYSNTWPRAIRLIESGVIDLSKFVTHRFPLEDAVKAFETSADPKSGAIKVMIQSLD,seq_fa688afcf09e58e4,1-octanol +fold1_WT_idx000280,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MNILLFGKTGQVGWELQRSLAPVGNLIALDVHSKEFCGDFSNPKGVAETVRKLRPDVIVNAAAHTAVDKAESEPELAQLLNATSVEAIAKAANETGAWVVHYSTDYVFPGTGDIPWQETDATSPLNVYGKTKLAGEKALQDNCPKHLIFRTSWVYAGKGNNFAKTMLRLAKERQTLSVINDQYGAPTGAELLADCTAHAIRVALNKPEVAGLYHLVAGGTTTWHDYAALVFDEARKAGITLALTELNAVPTSAYPTPASRPGNSRLNTEKFQRNFDLILPQWELGVKRMLTEMFTTTTI,seq_5a44bd00b077db95,1-octanol +fold1_MD_idx000285,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRLLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM,seq_42f2405494cc6b4f,1-octanol +fold1_MD_idx000290,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRNLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM,seq_c5971b7664e9d317,1-octanol +fold1_MD_idx000296,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MQFNVAIMTKRTFGVIGLAVMGENLALNVESRGFPIAVFNRTPNKTEKFMAERAVGKDIKAAYTVEEFVQLLERPRKILVMVKAGGPVDAVINELKPLLEEGDMIIDGGNSLYEDTERRTKDLEATGLGFVGMGVSGGEEGALLGPSLMPGGTPAAYKELEPILTKIAAQVEDPDNPACVTFIGPGGAGHYVKMVHNGIEYGDMQLIAEAYDILKNGLGLSNEQLHEVFGQWNQTDELNSFLIEISTDIFAKKDPETGGHLIDYILDAAGQKGTGRWTVMSGLELGVPIPTIYAAVNARVMSSLKEERVAASGQLSGPSKTFSGDVEAWIPKVRDALYCSKMCSYAQGMALIAKASQEFGYDVNLPEIARIWKGGCIIRAGFLDKIKKAFKDNPQLPNLLLAPEFKQSILDRQGPWREVLMLANEMGIAVPAFSSSLDYFDSYRRAVLPQNLTQAQRDYFGAHTYERTDKPRGEFFHTEWLD,seq_a05fbc3fb04e57f9,4-oxoretinal +fold1_MD_idx000307,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MKSHIGLIGLAVMGQNLALNIARKGYKVSVYDIIAQRTEEFVKNRVTNEEIEPHYDIESFVKSLERPRKIILMVKAGKPVDDTISQLLPHLEPGDLIIDGGNSHYMDTERRFKELSEKGILFLGMGVSGGEYGALHGPSLMPGGSREAYNLVEEILLEIAAKTEDGPCCTYVGERSAGHFVKMVHNGIEYAIMQAIAEVYHIMRDVLSLSSEEMSSIFEEWNRGELSSFLVEITYKILRKKDEETGKPMVDVILDKAEQKGTGKWTSQAALDLGIPTPSINLAVVERVISHFKDIRTRLSKLYNKRRSATQGSEEFLRDLRNSLFFAMFMAFSQGMWLIAEASKEFGYGVSLSEVLRIWKGGCIIRAKLIDTLRRYISNENAYLLENEEVMNLLKGKIDSLKNILKASIENEIPVPVLSSSYNYFMSLTEERLPANLIQAQRDFFGAHTFERVDREGVFHINWEEGEIG,seq_1fd20748ef3aae2f,indole-3-ethanol +fold1_WT_idx000319,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAHVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY,seq_d446e9e7dd34dcb0,nad+ +fold1_MD_idx000322,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKESIAEKDADWRKATENGFKVGTYEELIPQADLVINLTPDKVHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG,seq_51afe312fa5e9e51,nad+ +fold1_MD_idx000329,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKEAIAEKQASWRKATENGFKVGTYEELIPQADLVINLTPDKQHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG,seq_dc340bdd159a067f,nad+ +fold1_MD_idx000334,test,O=C(O)CCC(=O)C(=O)O,MAKVSLEKDKIKFLLVEGVHQKALESLRAAGYTNIEFHKGALDDEQLKESIRDAHFIGLRSRTHLTEDVINAAEKLVAIGCFCIGTNQVDLDAAAKRGIPVFNAPFSNTRSVAELVIGELLLLLRGVPEANAKAHRGVWNALAAGSFEARGKKLGIIGYGHIGTQLGILAESLGMYVYFYDIENKLPLGNATQVQHLSDLLNMSDVVSLHVPENPSTKNMMGAKEISLMKPGSLLINASRGTVVDIPALCDALASKHLAGAAIDVFPTEPATNSDPFTSPLCEFDNVLLTPHIGGSTQEAQENIGLEVAGKLIKYSDNGSTLSAVNFPEVSLPLHGGRRLMHIHENRPGVLTALNKIFAEQGVNIAAQYLQTSAQMGYVVIDIEADEDVAEKALQAMKAIPGTIRARLLY,seq_f01603d658581331,nad+ +fold1_MD_idx000337,test,O=C(O)CCC(=O)C(=O)O,MAKVSLEKDKIKFLLVEGVHQKALESLRAAGYTNIEFHKGALDDEQLKESIRDAHFIGLRSRTHLTEDVINAAEKLVAIGCFCIGTNQVDLDAAAKRGIPVFNAPFSNTRSVAELVIGELLLLLRGVPEANAKAHRGVGNKLAAGSFEARGKKLGIIGYGHIGTQLGILAESLGMYVYFYDIENKLPLGNATQVQHLSDLLNMSDVVSLHVPENPSTKNMMGAKEISLMKPGSLLINASRGTVVDIPALCDALASKHLAGAAIDVFPTEPATNSDPFTSPLCEFDNVLLTPHIGGSTQEAQENIGLEVAGKLIKYSDNGSTLSAVNFPEVSLPLHGGRRLMHIHENRPGVLTALNKIFAEQGVNIAAQYLQTSAQMGYVVIDIEADEDVAEKALQAMKAIPGTIRARLLY,seq_4bf5533f81cf68e7,nad+ +fold1_WT_idx000341,test,OC1OC[C@H](O)[C@H](O)[C@H]1O,MALRWGIVSAGLISSDFTTVLRLLPRSEHQVVAVAARDLSRAKEFARKHDIPKAYGSYEELAKDPNVEVAYIGTQHPQHKATVLLCLAAGKAVLCEKPMGVNAAEVREMVAEARSRGLFLMEAIWTRFFPAVEALRSVLAQETLGDLRVVQANFGKSIANVPRSVDWAQAGGSLLDLGIYCLQFISMVYGGQKPEKISAVGRRYETGVDDTVSVLLQYPGGVQGSFTCSITSQLSNTVSVSGTKGMAQILDPCWCPTELVVKGEHKEFPLPSAPGEEFNYTNGMGMCYEAKHVRECLKKGLKESPMITLAESELLADILEEVRKAIGVTFPQDKC,seq_f0944df0e31d9d99,nad+ +fold1_WT_idx000343,test,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O,MALRWGIVSAGLISSDFTTVLRLLPRSEHQVVAVAARDLSRAKEFARKHDIPKAYGSYEELAKDPNVEVAYIGTQHPQHKATVLLCLAAGKAVLCEKPMGVNAAEVREMVAEARSRGLFLMEAIWTRFFPAVEALRSVLAQETLGDLRVVQANFGKSIANVPRSVDWAQAGGSLLDLGIYCLQFISMVYGGQKPEKISAVGRRYETGVDDTVSVLLQYPGGVQGSFTCSITSQLSNTVSVSGTKGMAQILDPCWCPTELVVKGEHKEFPLPSAPGEEFNYTNGMGMCYEAKHVRECLKKGLKESPMITLAESELLADILEEVRKAIGVTFPQDKC,seq_f0944df0e31d9d99,nad+ +fold1_MD_idx000343,test,COc1cc(C)ccc1O,MSKTQEFRPLTLPPKLSLSDFNEFIQDIIRIVGSENVEVISSKDQIVDGSYMKPTHTHDPHHVMDQDYFLASAIVAPRNVADVQSIVGLANKFSFPLWPISIGRNSGYGGAAPRVSGSVVLDMGKNMNRVLEVNVEGAYCVVEPGVTYHDLHNYLEANNLRDKLWLDVPDLGGGSVLGNAVERGVGYTPYGDHWMMHSGMEVVLANGELLRTGMGALPDPKRPETMGLKPEDQPWSKIAHLFPYGFGPYIDGLFSQSNMGIVTKIGIWLMPNPRGYQSYLITLPKDGDLKQAVDIIRPLRLGMALQNVPTIRHILLDAAVLGDKRSYSSRTEPLSDEELDKIAKQLNLGRWNFYGALYGPEPIRRVLWETIKDAFSAIPGVKFYFPEDTPENSVLRVRDKTMQGIPTYDELKWIDWLPNGAHLFFSPIAKVSGEDAMMQYAVTKKRCQEAGLDFIGTFTVGMREMHHIVCIVFNKKDLIQKRKVQWLMRTLIDDCAANGWGGYRTHLAFMDQIMETYNWNNSSFLRFNEVLKNAVDPNGIIAPGKSGVWPSQYSHVTWKL,seq_b0f1fb8792894b03,nad+ +fold1_WT_idx000346,test,OC1OC[C@@H](O)[C@H](O)[C@H]1O,MASGNPYTLKWGIMATGGIAETFCKDLLCNPAIRGADDVRHEIVAVASSSSSKRAEEFLQRIDGAFDAKTYGSYPELVADPNVDIVYVATPHSHHFQNTMLALEAGKNVLCEKAFTVTAAQARKLVETAKAKKLFLMEAVWTRYFPLSIKIRELIAAGEIGTVFRTIADLSINANSEQGQALKFADSHRMVNPDLAGGATLDLGVYPLTWVFQTLYHLQPEEDKEAPTVVASSNKYTTGADENTAIICSFPRHNSIGIASTTMRADTDPEKDTIPAVRIQGSKGEIQVFFPTYRPLKYKVVKTNGEAQTVDCPIPGDPARKGSGHGMFWEADECARCLRDGKLESATLPWKESIVIMETMEEALRQGGVTYPELITTDVYDPKSPLNTGNQ,seq_bcf97a5afbe8176c,nad+ +fold1_MD_idx000354,test,O=O,MSQNLFNVEDYRKLRQKRLPKMVYDYLEGGAEDEYGVKHNRDVFQQWRFKPKRLVDVSRRSLQAEVLGKRQSMPLLIGPTALNGALWPKGDLALARAATKAGIPFVLSTASNMSIEDLARQCDGDLWFQLYVIHREIAQGMVLKALHTGYTTLVLTTDVAVNGYRERDLHNRFKIPMSYSAKVVLDGCLHPRWSLDFVRHGMPQLANFVSSQTSSLEMQAALMSRQMDASFNWEALRWLRDLWPHKLLVKGLLSAEDADRCIAEGADGVILSNHGGRQLDCAISPMEVLAQSVAKTGKPVLIDSGFRRGSDIVKALALGAEAVLLGRATLYGLAARGETGVDEVLTLLKADIDRTLAQIGCPDITSLSPDYLQNEGVTNTAPVDHLIGKGTHA,seq_2f2e29fe057fb1cd,nad+ +fold1_MD_idx000372,test,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDLMRPMDITDPHK,seq_dba0dff6a3548ce6,methanol +fold1_WT_idx000373,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MPSNCRRFEGKVAIVTAATKGIGLAIAERLLDEGASVVIGSRNQKNVDEAIEYLKNKGLTKVAGIAGHIASTDDQKKLVDFTLQKFGKINILVNNHGINPAFGHILEVSDQVWDKLFEVNVKAGFQMTKLVHPHIAKEGGGAIIFNASYSAYKSPPGIAAYGVTKTTLVGLTRALAMGLAKDNIRVNGIAPGVIKTKMSQVLWDGGEDAEKELTDIQEIALGRLGVPDDCAGTVAYLASDDSSYITGEMIIIAGGVQARL,seq_327e2189b817251d,methanol +fold1_MD_idx000375,test,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHALEHEDYDMMRPMDITDPHK,seq_c549cf8fe5d4bbbd,methanol +fold1_WT_idx000384,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MGIMEAERKTTGWAARDPSGILSPYTYTLRETGPEDVNIRIICCGICHTDLHQTKNDLGMSNYPMVPGHEVVGEVVEVGSDVSKFTVGDIVGVGCLVGCCGGCSPCERDLEQYCPKKIWSYNDVYINGQPTQGGFAKATVVHQKFVVKIPEGMAVEQAAPLLCAGVTVYSPLSHFGLKQPGLRGGILGLGGVGHMGVKIAKAMGHHVTVISSSNKKREEALQDLGADDYVIGSDQAKMSELADSLDYVIDTVPVHHALEPYLSLLKLDGKLILMGVINNPLQFLTPLLMLGRKVITGSFIGSMKETEEMLEFCKEKGLSSIIEVVKMDYVNTAFERLEKNDVRYRFVVDVEGSNLDA,seq_dca89c34f335649e,methanol +fold1_MD_idx000385,test,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEESEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGEFIQVGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPEYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTGAPKVGTTEIWSIINPGRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEEGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDRHK,seq_4ab48291910e1be3,glycol +fold1_MD_idx000386,test,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEESEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGEFIQVGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPEYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTGAPKVGTTEIWSIINPGRGIHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEEGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDRHK,seq_0150990be78d7d5c,glycol +fold1_WT_idx000386,test,O=C/C=C/c1ccc(O)cc1,MVDQNKAFGWAANDESGVLSPFHFSRRENGENDVTVKILFCGVCHSDLHTIKNHWGFSRYPIIPGHEIVGIATKVGKNVTKFKEGDRVGVGVIIGSCQSCESCNQDLENYCPKVVFTYNSRSSDGTSRNQGGYSDVIVVDHRFVLSIPDGLPSDSGAPLLCAGITVYSPMKYYGMTKESGKRLGVNGLGGLGHIAVKIGKAFGLRVTVISRSSEKEREAIDRLGADSFLVTTDSQKMKEAVGTMDFIIDTVSAEHALLPLFSLLKVNGKLVALGLPEKPLDLPIFSLVLGRKMVGGSQIGGMKETQEMLEFCAKHKIVSDIELIKMSDINSAMDRLAKSDVRYRFVIDVANSLLPESSAEILTEQVDHGVSITSRF,seq_fef20af929c83d85,glycol +fold1_MD_idx000388,test,COc1ccccc1O,MNTDRRTLLKLTAGLLLSPLARGQASFPEPPVLKSREGLLEVRLKAAPTPVTVAGREARLWTYGGSFPGPTLRVRPGDTVRLELENLLPESTNLHWHGLPISPKVDDPFLEIPPRETWSYVFTVPQDLAGTFWYHPHLHGRVAPQLFAGLAGAIVVESPVDGIPELREAEEHLLVLKDLELASGRPAAHTPMDWINGKEGNLLLVNGASRPTLRASKATLRLRLLNASNARYYRLQLEGHPLYLIASDGGFLEEPYEVPELLLAPGERAEVLVRFQKEGAFRLLALPYDRGVHMMGGMEHMGHGGMAMGTSQRPQTLLTLVAPPRPKPLPLPKALAKLPALSPNQARVTRRITFTEDMMAGRFFINGKTFDHRRVDFRGRVGDLEVWELENQGDMDHPFHLHTHPFQVLSVNGKAFPYRALKDVVNLKAKEVVRLLVPLKDLPGKTVFHCHIVEHDDRGMMGVLEVG,seq_12c04e68f46140dd,glycol +fold1_MD_idx000390,test,COc1ccccc1O,MNTDRRTLLKLTAGLLLSPLARGQASFPEPPVLKSREGLLEVRLKAAPTPVTVAGREARLWTYGGSFPGPTLRVRPGDTVRLELENLLPESTNLHWHGLPISPKVEDPFLEIPPRETWSYVFTVPQDLAGTFWYHPHLHGRVAPQLFAGLAGAIVVESPVDGIPELREAEEHLLVLKDLELASGRPAAHTPMDWINGKEGNLLLVNGASRPTLRASKATLRLRLLNASNARYYRLQLEGHPLYLIASDGGFLEEPYEVPELLLAPGERAEVLVRFQKEGAFRLLALPYDRGVHMMGGMEHMGHGGMAMGTSQRPQTLLTLVAPPRPKPLPLPKALAKLPALSPNQARVTRRITFTEDMMAGRFFINGKTFDHRRVDFRGRVGDLEVWELENQGDMDHPFHLHTHPFQVLSVNGKAFPYRALKDVVNLKAKEVVRLLVPLKDLPGKTVFHCHIVEHEDRGMMGVLEVG,seq_c60f5e9cb5a33dca,glycol +fold1_WT_idx000393,test,COc1cc(/C=C/C=O)ccc1O,MGKVLEKEAFGLAAKDESGILSPFSFSRRATGEKDVRFKVLFCGICHTDLSMAKNEWGLTTYPLVPGHEIVGVVTEVGAKVKKFNAGDKVGVGYMAGSCRSCDSCNDGDENYCPKMILTSGAKNFDDTMTHGGYSDHMVCAEDFIIRIPDNLPLDGAAPLLCAGVTVYSPMKYHGLDKPGMHIGVVGLGGLGHVAVKFAKAMGTKVTVISTSERKRDEAVTRLGADAFLVSRDPKQMKDAMGTMDGIIDTVSATHPLLPLLGLLKNKGKLVMVGAPAEPLELPVFPLIFGRKMVVGSMVGGIKETQEMVDLAGKHNITADIELISADYVNTAMERLAKADVKYRFVIDVANTMKPTP,seq_94dce09538162c14,glycol +fold1_MD_idx000400,test,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MNLEKFVDELPIPEVAEPVKKNPRQTYYEIAMEEVFLKVHSDLPPTKLWTYNGGLPGPTIKANRNEKVKVKWMNKLPLKHFLPVDHTIHAGHHDEPEVKTVVHLHGGVTPASSDGYPEAWFSRDFEATGPFFEREVYEYPNHQQACTLWYHDHAMALTRLNVYAGLAGFYLISDAFEKSLELPKDEYDIPLMIMDRTFQEDGALFYPSRPNNTPEDSDLPDPSIVPFFCGETILVNGKVWPYLEVEPRKYRFRILNASNTRTYELHLDNDATILQIGSDGGFLPRPVHHQSFSIAPAERFDVIIDFSAYENQTIVLKNKAGCGQEVNPETDANIMQFKVTRPLKGRAAKTLRPIFKPLPPLRPSRADNERTLTLTGTQDKYGRPIWLLDNQFWNDPVTENPRLGSVEVWNIVNPTRLTHPIHLHLVQFRVIDRRPFDTDIYQSTGEIVYTGPNEAPPLHEQGYKDTIQAHAGEVIRIIARFVPYSGRYVWHCHILEHEDYDMMRPMDIIQ,seq_e95fa2e2ce9d47b6,glycol +fold1_MD_idx000407,test,COc1ccccc1O,MNTDRRTLLKLTAGLLLSPLARGQASFPEPPVLKSREGLLEVRLKAAPTPVTVAGREARLWTYGGSFPGPTLRVRPGDTVRLELENLLPESTNLHWHGLPISPKVDDPFLEIPPRETWSYVFTVPQDLAGTFWYHPHLHGRVAPQLFAGLAGAIVVESPVDGIPELREAEEHLLVLKDLELASGRPAAHTPMDWINGKEGNLLLVNGASRPTLRASKATLRLRLLNASNARYYRLQLEGHPLYLIASDGGFLEEPYEVPELLLAPGERAEVLVRFQKEGAFRLLALPYDRGVHMMGGMEHMGHGGMAMGTSQRPQTLLTLVAPPRPKPLPLPKALAKLPALSPNQARVTRRITFTEDMMAGRFFINGKTFDHRRVDFRGRVGDLEVWELENQGDMDHPFHLHTHPFQVLSVNGKAFPYRALKDVVNLKAKEVVRLLVPLKDLPGKTVFHCHIVEHEDRGAMGVLEVG,seq_610f923ebe4de2e3,16-hydroxyhexadecanoic acid +fold1_WT_idx000415,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MNNFNLHTPTRILFGKGAIAGLREQIPHDARVLITYGGGSVKKTGVLDQVLDALKGMDVLEFGGIEPNPAYETLMNAVKLVREQKVTFLLAVGGGSVLDGTKFIAAAANYPENIDPWHILQTGGKEIKSAIPMGCVLTLPATGSESNAGAVISRKTTGDKQAFHSAHVQPVFAVLDPVYTYTLPPRQVANGVVDAFVHTVEQYVTKPVDAKIQDRFAEGILLTLIEDGPKALKEPENYDVRANVMWAATQALNGLIGAGVPQDWATHMLGHELTAMHGLDHAQTLAIVLPALWNEKRDTKRAKLLQYAERVWNITEGSDDERIDAAIAATRNFFEQLGVPTHLSDYGLDGSSIPALLKKLEEHGMTQLGENHDITLDVSRRIYEAAR,seq_f0f77afcd3d33e97,16-hydroxyhexadecanoic acid +fold1_WT_idx000421,test,O=Cc1ccc([N+](=O)[O-])cc1,MAASCVLLHTGQKMPLIGLGTWKSEPGQVKAAIKYALTVGYRHIDCAAIYGNELEIGEALQETVGPGKAVPREELFVTSKLWNTKHHPEDVEPALRKTLADLQLEYLDLYLMHWPYAFERGDNPFPKNADGTIRYDATHYKDTWKALEALVAKGLVRALGLSNFSSRQIDDVLSVASVRPAVLQVECHPYLAQNELIAHCQARGLEVTAYSPLGSSDRAWRDPNEPVLLEEPVVQALAEKYNRSPAQILLRWQVQRKVICIPKSVTPSRILQNIQVFDFTFSPEEMKQLDALNKNLRFIVPMLTVDGKRVPRDAGHPLYPFNDPY,seq_af581415c55a97e7,16-hydroxyhexadecanoic acid +fold1_WT_idx000430,test,OC/C=C/c1ccccc1,MSTVSAYAATSATEPLTKTTITRRAVGPHDVAFDIHFAGICHSDIHTVKAEWGVPNYPVVPGHEIAGVVTEVGSEVTKYKVGDRVGVGCFVDSCRECDNCKAGLEQYCTGTGMVGTYNAIDRDGTPTHGGYSGAIVVDENYVLRIPDSLPLDAAAPLLCAGITTYSPLRHWNAGPGKKVAVIGLGGLGHVAVKLAKAMGADVTVLSQSLKKMEDGLRLGASAYYATSDPETFDKLAGSFDLILNTVSANLDLGAYLGLLKLDGALVELGLPEHPMEVPAFPLLAQRRNLTGSMIGGIPETQEMLDFCAEHDVRPEIEIITPDYINEAYERVLASDVRYRFVIDTASLRS,seq_14c3c9172485d025,16-hydroxyhexadecanoic acid +fold1_WT_idx000431,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MADYLISGGTSYVPDDGLTAQQLFNCGDGLTYNDFLILPGYIDFTADQVDLTSALTKKITLKTPLVSSPMDTVTEAGMAIAMALTGGIGFIHHNCTPEFQANEVRKVKKYEQGFITDPVVLSPKDRVRDVFEAKARHGFCGIPITDTGRMGSRLVGIISSRDIDFLKEEEHDCFLEEIMTKREDLVVAPAGITLKEANEILQRSKKGKLPIVNEDDELVAIIARTDLKKNRDYPLASKDAKKQLLCGAAIGTHEDDKYRLDLLAQAGVDVVVLDSSQGNSIFQINMIKYIKDKYPNLQVIGGNVVTAAQAKNLIDAGVDALRVGMGSGSICITQEVLACGRPQATAVYKVSEYARRFGVPVIADGGIQNVGHIAKALALGASTVMMGSLLAATTEAPGEYFFSDGIRLKKYRGMGSLDAMDKHLSSQNRYFSEADKIKVAQGVSGAVQDKGSIHKFVPYLIAGIQHSCQDIGAKSLTQVRAMMYSGELKFEKRTSSAQVEGGVHSLHSYEKRLF,seq_a863f007184482d6,16-hydroxyhexadecanoic acid +fold1_MD_idx000431,test,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MGALDRRGFNRRVLLGGAAVATSLSLAPEARSDAGPAQAAPGGEVRRIKLYAERLADGQMGYGLEKGRATIPGPLIELNEGDTLHIEFENTMDVRASLHVHGLDYEVSSDGTTLNKSDVEPGGTRTYTWRTHAPGRRSDGTWRAGSAGYWHYHDHVVGTEHGTGGIRKGLYGPVIVRRKGDVLPDATHTIVFNDMLINNRPAHSGPNFEATVGDRVEFVMITHGEYYHTFHMHGHRWADNRTGMLTGPDDPSQVVDNKIVGPADSFGFQVIAGEGVGAGAWMYHCHVQSHSDMGAVGLFLVKKTDGTIPGYEPHEHSGQRAEHHH,seq_af87ae9a3880035a,16-hydroxyhexadecanoic acid +fold1_WT_idx000434,test,O,MAAVRDYKTALEFAKSLPRLDGLSVQELMDSKTRGGLTYNDFLVLPGLVDFPSSEVSLQTKLTRNITLNTPFVSSPMDTVTESEMAIFMALLGGIGFIHHNCTPEDQADMVRRVKNYENGFINNPIVISPTTTVGEAKSMKERFGFSGFPVTEDGKRNGKLMGIVTSRDIQFVEDNSLLVQDVMTKNPVTGAQGITLSEGNEILKKIKKGKLLIVDDNGNLVSMLSRTDLMKNQNYPLASKSATTKQLLCGAAIGTIDADKERLRLLVEAGLDVVILDSSQGNSIFQLNMIKWIKETFPDLEIIAGNVATREQAANLIAAGADGLRIGMGSGSICITQEVMACGRPQGTAVYNVCEFANQFGIPCMADGGVQNIGHITKALALGSSTVMMGGMLAGTTESPGEYFYQDGKRLKAYRGMGSIDAMQKTGTKGNASTSRYFSESDSVLVAQGVSGAVVDKGSIKKFIPYLYNGLQHSCQDIGYKSLTLLKENVQSGKVRFEFRTASAQLEGGVHNLHSYEKRLHN,seq_5141329fece12fc6,benzyl alcohol +fold1_MD_idx000434,test,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MGALDRRGFNRRVLLGGAAVATSLSLAPEARSDAGPAQAAPGGEVRRIKLYAERLADGQMGYGLEKGRATIPGPLIELNEGDTLHIEFENTMDVRASLHVHGLDYEVSSDGTTLNKSDVEPGGTRTYTWRTHAPGRRSDGTWRAGSAGYWHYHDHVVGTEHGTGGIRKGLYGPVIVRRKGDVLPDATHTIVFNDMLINNRPAHSGPNFEATVGDRVEFVMITHGEYYHTFHMHGHRWADNRTGMLTGPDDPSQVVDNKIVGPADSFGFQVIAGEGVGAGAWMYHCHVQSHSDGGLVGLFLVKKTDGTIPGYEPHEHSGQRAEHHH,seq_5e0a42cfbae8132b,benzyl alcohol +fold1_WT_idx000438,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MADGWDAEKIFNTTVFGFTYDDLILMPGHIDFGVNDVDLSTRITRNLHVRTPIVSSPMDTVTEHRMAIGCALMGGMGVIHNNMETARQVAEVQKVKRYENGFILDPFVLRPSDSVADVYRIKEKYGYSSVPITDTGMLGGKLLGIVTSRDIDFLTDVHTPLSEVMTSDLVVGHEPVQLAEANELLRESKKGKLPIVNDNFELVALISRNDLKKNREFPLASKDSNKQLLVGAAVSTKPHDIERAKALQEAGADVLVVDSSQGDSIYQVDLVKRLKAAFPELQIIGGNVVTARQAKSLIDAGVDGLRIGMGSGSICTTQVVCAVGRAQATAVYHVCKYAREHGDVPCIADGGIQNSGHVMKALALGANAVMMGSMLAGTEEAPGEYYFHNGVRVKTYRGMGSLDAMRAGTRRTASPPARGLRSPEASPSTAASSGGASRASALSEASPSAKSEASRTSTSTGSAARYFAENQTIRVAQGVSGCVVDKGTVMQLIPYVIQGVKHGMQDIGARTLRDLHAQLVGGELRFDVRSGAAQREGDVHDLHSFERKLYA,seq_154c0db32e24035e,benzyl alcohol +fold1_WT_idx000441,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MGTKNIGKGLTFEDILLVPNYSEVLPREVSLETKLTKNVSLKIPLISSAMDTVTEHLMAVGMARLGGIGIIHKNMDMESQVNEVLKVKNWISNLEKNESTPDQNLDKESTDGKDTKSNNNIDAYSNENLDNKGRLRVGAAIGVNEIERAKLLVEAGVDVIVLDSAHGHSLNIIRTLKEIKSKMNIDVIVGNVVTEEATKELIENGADGIKVGIGPGSICTTRIVAGVGVPQITAIEKCSSVASKFGIPIIADGGIRYSGDIGKALAVGASSVMIGSILAGTEESPGEKELIGDTVYKYYRGMGSVGAMKSGSGDRYFQEKRPENKMVPEGIEGRVKYKGEMEGVVYQLVGGLRSCMGYLGSASIEELWKKSSYVEITTSGLRESHVHDVEIVKEVMNYSK,seq_c26bb005b85cb7d1,benzyl alcohol +fold1_WT_idx000443,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MLRIAKEALTFDDVLLVPAHSTVLPNTADLSTQLTKTIRLNIPMLSAAMDTVTEARLAIALAQEGGIGFIHKNMSIERQAEEVRRVKKHESGVVTDPQTVLPTTTLREVKELTERNGFAGYPVVTEENELVGIITGRDVRFVTDLNQPVSVYMTPKERLVTVREGEAREVVLAKMHEKRVEKALVVDDEFHLIGMITVKDFQKAERKPNACKDEQGRLRVGAAVGAGAGNEERVDALVAAGVDVLLIDSSHGHSEGVLQRIRETRAKYPDLQIIGGNVATAAGARALAEAGCSAVKVGIGPGSICTTRIVTGVGVPQITAVADAVEALEGTGIPVIADGGIRFSGDIAKAIAAGASAVMVGSMLAGTEESPGEIELYQGRSYKSYRGMGSLGAMSKGSSDRYFQSDNAADKLVPEGIEGRVAYKGRLKEIIHQQMGGLRSCMGLTGCGTIDELRTKAEFVRISGAGIQESHVHDVTITKESPNYRLGS,seq_d984398802744365,benzyl alcohol +fold1_WT_idx000458,test,C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY,seq_59b0effc886193ca,methanol +fold1_MD_idx000460,test,[Cu+2],MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGLTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVFHYPNQQRGAILWYHDHAHALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTTNEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDPHK,seq_a8ceb49f1eff687c,ethanol +fold1_MD_idx000463,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MKVIVLGSSHGGYEAVEELLNLHPDAEIQWYEKGDFISFLSCGMQLYLEGKVKDVNSVRYMTGEKMESRGVNVFSNTEITAIQPKEHQVTVKDLVSGEERVENYDKLIISPGAVPFELDIPGKDLDNIYLMRGRQWAIKLKQKTVDPEVNNVVVIGSGYIGIEAAEAFAKAGKKVTVIDILDRPLGVYLDKEFTDVLTEEMEANNITIATGETVERYEGDGRVQKIVTDKNAYDADLVVVAVGVRPNTAWLKGTLELHPNGLIKTDEYMRTSEPDVFAVGDATLIKYNPADTEVNIALATNAMKQGRFAVKNLEEPVKPFPGVQGSSGLAVFDYKFASTGINEVMAQKLGKETKAVTVVEDYLMDFNPDKQKAWFKLVYDPETTQILGAQLMSKADLTANINAISLAIQAKMTIEDLAYADFFFQPAFDKPWNIINTAALEAVKQER,seq_539bb995be8bf4fc,ethanol +fold1_WT_idx000464,test,C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY,seq_59b0effc886193ca,ethanol +fold1_WT_idx000467,test,CC1(C)[C@H]2CC[C@]1(C)C(=O)C2=O,MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY,seq_59b0effc886193ca,ethanol +fold1_WT_idx000473,test,O=CC(O)CO,MASHLELNNGTKMPTLGLGTWKSPPGQVTEAVKVAIDMGYRHIDCAQVYQNEKEVGVALQEKLKEQVVKRQDLFIVSKLWCTFHDQSMVKGACQKTLSDLQLDYLDLYLIHWPTGFKPGPDYFPLDASGNVIPSDTDFVDTWTAMEQLVDEGLVKAIGVSNFNPLQIERILNKPGLKYKPAVNQIECHPYLTQEKLIEYCHCKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKEIAAKYNKTTAQVLIRFPIQRNLVVIPKSVTPARIAENFKVFDFELSNEDMATLLSYNRNWRVCALMSCAKHKDYPFHAEV,seq_9ebb190fc8ca57a6,ethanol +fold1_WT_idx000475,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF,seq_e2e2d86ad934a8ff,ethanol +fold1_MD_idx000475,test,OO,MGFSPLISCSAMGALILSCLLLQASNSNAQLRPDFYFLTCPSVFNIIGDIIVDELRTDPRIAASLLRLHFHDCFVRGCDASILLDNSTSFRTEKDAAPNANSARGFGVIDRMKTSLERACPRTVSCADVLTIASQISVLLSGGPWWPVPLGRRDSVEAFFDLANTALPSPFFTLAQLKKAFADVGLNRPSDLVALSGGHTFGRAQCQFVTPRLYNFNGTNRPDPTLDPTYLVQLRALCPQNGNGTVLVNFDVVTPNTFDRQYYTNLRNGKGLIQSDQELFSTPGADTIPLVNLYSSNTFAFFGAFVDAMIRMGNLRPLTGTQGEIRQNCRVVNSRIRGMENDDGVVSSI,seq_d0058682ca43f634,ethanol +fold1_MD_idx000476,test,N[C@@H](Cc1c[nH]c2ccc(F)cc12)C(=O)O,MPVDKNLRDLEPGIHTDLEGRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQAQTSELWLKLLAHELRAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVLETLTPSEYMGFRDVLGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAGQARLREVLEAPSLYEEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPVFERIYENTDRYWREYSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTGGSSGVGFLQQALALTFFPELFDVRTSVGVDNRPPQGSADAGKR,seq_a23dee1a3c4d0ae9,ethanol +fold1_MD_idx000479,test,NC(Cc1c[nH]c2cc(F)ccc12)C(=O)O,MPVDKNLRDLEPGIHTDLEGRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQSQTSELWLKLLAHELRAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVLETLTPSEYMGFRDVLGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAGQARLREVLEAPSLYEEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPVFERIYENTDRYWREYSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTGGSSGVGFLQQALALTFFPELFDVRTSVGVDNRPPQGSADAGKR,seq_319cb8dfe459d798,ethanol +fold1_MD_idx000480,test,N[C@@H](Cc1c[nH]c2ccc(F)cc12)C(=O)O,MPVDKNLRDLEPGIHTDLEGRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQSQTSELWLKLLAHELRAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVLETLTPSEYMGFRDVLGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAGQARLREVLEAPSLYEEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPVFERIYENTDRYWREYSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTGGSSGVGFLQQALALTFFPELFDVRTSVGVDNRPPQGSADAGKR,seq_319cb8dfe459d798,ethanol +fold1_WT_idx000483,test,O=C[C@H](O)CO,MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF,seq_e2e2d86ad934a8ff,ethanol +fold1_MD_idx000491,test,Oc1ccccc1O,MKKGVLRPGHIQLRVLNLESALAHYRDLLGLIEVDRDDFGRVYLKAWTEVDKFSLVLREADEPGMDFMGFKVVDEDALRQLERDLMAYGCAVEQLPAGELNSCGRRVRFQAPSGHHFELYADKEYTGKWGVNEVNPEAWPRDLKGMAAVRFDHALMYGDELPATYDLFTKVLGFYLAEQVLDENGTRVAQFLSLSTKAHDVAFIHHPEKGRLHHVSFHLETWEDVLRAADLISMTDTSIDIGPTRHGLTHGKTIFFFDPSGNRNEVFCGGDYNYPDHKPVTWTTDQLGKAIFYHDRILNERFMTVLT,seq_dae59c05d13113d8,1-octanol +fold1_WT_idx000498,test,O=CC=O,MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF,seq_e2e2d86ad934a8ff,12-hydroxydodecanoic acid +fold1_WT_idx000502,test,O=CC(=O)c1ccc(Cl)cc1,MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF,seq_e2e2d86ad934a8ff,nadh +fold1_MD_idx000511,test,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MYDHFNSPSIDILYDYGPFLKKCEMTGGIGSYSAGTPTPRVAIVGAGISGLVAATELLRAGVKDVVLYESRDRIGGRVWSQVFDQTRPRYIAEMGAMAFPPSATGLFHYLKKFGISTSTTFPDPGVVDTELHYRGKRYHWPAGKKPPELFRRVYEGWQSLLSEGYLLEGGSLVAPLDITAMLKSGRLEEAAIAWQGWLNVFRDCSFYNAIVCIFTGRHPPGGDRWARPEDFELFGSLGIGSGGFLPVFQAGFTEILRMVINGYQSDQRLIPDGISSLAARLADQSFDGKALRDRVCFSRVGRISREAEKIIIQTEAGEQRVFDRVIVTSSNRAMQMIHCLTDSESFLSRDVARAVRETHLTGSSKLFILTRTKFWIKNKLPTTIQSDGLVRGVYCLDYQPDEPEGHGVVLLSYTWEDDAQKMLAMPDKKTRCQVLVDDLAAIHPTFASYLLPVDGDYERYVLHHDWLTDPHSAGAFKLNYPGEDVYSQRLFFQPMTANSPNKDTGLYLAGCSCSFAGGWIEGAVQTALNSACAVLRSTGGQLSKGNPLDCINASYRY,seq_a84c14fdc7ce9eee,trans-4-methylcyclohexanol +fold1_MD_idx000515,test,NCCS(=O)(=O)O,MSERLSITPLGPYIGAQISGADLTRPLSDNQFEQLYHAVLRHQVVFLRDQAITPQQQRALAQRFGELHIHPVYPHAEGVDEIIVLDTHNDNPPDNDNWHTDVTFIETPPAGAILAAKELPSTGGDTLWTSGIAAYEALSVPFRQLLSGLRAEHDFRKSFPEYKYRKTEEEHQRWREAVAKNPPLLHPVVRTHPVSGKQALFVNEGFTTRIVDVSEKESEALLSFLFAHITKPEFQVRWRWQPNDIAIFDNRVTQHYANADYLPQRRIMHRATILGDKPFYRAG,seq_4a6f9342e6b1b7b1,2-butanol +fold1_MD_idx000516,test,CCCCCS(=O)(=O)[O-],MSERLSITPLGPYIGAQISGADLTRPLSDNQFEQLYHAVLRHQVVFLRDQAITPQQQRALAQRFGELHIHPVYPHAEGVDEIIVLDTHNDNPPDNDNWHTDVTFIETPPAGAILAAKELPSTGGDTLWTSGIAAYEALSVPFRQLLSGLRAEHDFRKAFPEYKYRKTEEEHQRWREAVAKNPPLLHPVVRTHPVSGKQALFVNEGFTTRIVDVSEKESEALLSFLFAHITKPEFQVRWRWQPNDIAIWDNRVTQHYANADYLPQRRIMHRATILGDKPFYRAG,seq_ebb9d44427204c28,2-pentanol +fold1_WT_idx000519,test,CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C=O)C(C)(C)CCC1,MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF,seq_e2e2d86ad934a8ff,heptan-2-ol +fold1_MD_idx000524,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MGKKVAIIGAGVSGLASIRSCLEEGLEPTCFEKSNDIGGLWKFSDHAEEGRASIYKSVFSNSSKEMMCFPDFPFPDDFPNFMHNSKIQEYIIAFAKEKNLLKYIQFKTFVSSVNKHPDFATTGQWDVTTERDGKKESAVFDAVMVCSGHHVYLNLPKESFPGLNHFKGKCFHSRDYKEPGVFNGKRVLVVGLGNSGCDIATELSRTAEQVMISSRSGSWVMSRVWDNGYPWDMLLVTRFGTFLKNNLPTAISDWLYVKQMNARFKHENYGLMPLNGVLRKEPVFNDELPASILCGIVSVKPNVKEFTETSAIFEDGTIFEGIDCVIFATGYSFAYPFLDESIIKSRNNEIILFKGVFPPLLEKSTIAVIGFVQSLGAAIPTVDLQSRWAAQVIKGTCTLPSMEDMMNDINEKMEKKRKWFGKSETIQTDYIVYMDELSSFIGAKPNIPWLFLTDPKLAMEVYFGPCSPYQFRLVGPGQWPGARNAILTQWDRSLKPMQTRVVGRLQKPCFFFHWLKLFAIPILLIAVFLVLT,seq_c35a1f3125ae80dc,amp +fold1_MD_idx000529,test,CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1,MGKKVAIIGAGVSGLASIRSCLEEGLEPTCFEKSNDIGGLWKFSDHAEEGRASIYKSVFSNSSKEMMCFPDFPFPDDFPNFMHNSKIQEYIIAFAKEKNLLKYIQFKTFVSSVNKHPDFATTGQWDVTTERDGKKESAVFDAVMVCSGHHVYPNLPKESFPGLNHFKGKCFHSRDYKEPGVFNGKRVLVVGLGNSGCDIATELSRTAEQVMISSRSGSWVMSRVWDNGYPWDMLLVTRFGTFLKNNLPTAISDWLYVKQMNARFKHENYGLMPLNGVLRKEPVFNDELPASILCGIVSVKPNVKEFTETSAIFEDGTIFEGIDCVIFATGYSFAYPFLDESIIKSRNNEIILFKGVFPPLLEKSTIAVIGFVQSLGAAIPTVDLQSRWAAQVIKGTCTLPSMEDMMNDINEKMEKNRKWFGKSETIQTDYIVYMDELSSFIGAKPNIPWLFLTDPKLAMEVYFGPCSPYQFRLVGPGQWPGARNAILTQWDRSLKPMQTRVVGRLQKPCFFFHWLKLFAIPILLIAVFLVLT,seq_b2c23525ddf525f8,nad+ +fold1_WT_idx000546,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MDSKHQCVKLNDGHFMPVLGFGTYAPPEVPRSKALEVTKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSTFHRPELVRPALENSLKKAQLDYVDLYLIHSPMSLKPGEELSPTDENGKVIFDIVDLCTTWEAMEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNRSKLLDFCKSKDIVLVAYSALGSQRDKRWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTAEDMKAIDGLDRNLHYFNSDSFASHPNYPYSDEY,seq_b2bd51a004a23e53,1-pentanol +fold1_MD_idx000554,test,Clc1cccc2[nH]ccc12,MLASGMLLVALLVCLTVMVLMSVWQQRKSKGKLPPGPTPLPFIGNYLQLNTEQMYNSLMKISERYGPVFTIHLGPRRVVVLCGHDAVREALVDQAEEFSGRGEQATFDWVFKGYGVVFSNGERAKQLRRFSIATLRDFGVGKRGIEERIQEEAGFLIDALRGTGGANIDPTFFLSRTVSNVISSIVFGDRFDYKDKEFLSLLRMMLGIFQFTSTSTGQLYEMFSSVMKHLPGPQQQAFQCLQGLEDFIAKKVEHNQRTLDPNSPRDFIDSFLIRMQEEEKNPNTEFYLKNLVMTTLQLFIGGTETVSTTLRYGFLLLMKHPEVEAKVHEEIDRVIGKNRQPKFEDRAKMPYMEAVIHEIQRFGDVVPMSLARRVKKDTKFRDFFLPKGTEVYPMLGSVLRDPSFFSNPQDFNPQHFLNEKGQFKKSDAFVPFSIGKRNCFGEGLARMELFLFFTTVMQNFRLKSSQSPKDIDVSPKHVGFATIPRNYTMSFLPR,seq_48f7bf681f3d8c4d,"1,6-hexanediol" +fold1_WT_idx000565,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,METYAVFGNPIAHSKSPFIHQQFAQQLNIEHPYGRVLAPINDFINTLNAFFSAGGKGANVTVPFKEEAFARADELTERAALAGAVNTLMRLEDGRLLGDNTDGVGLLSDLERLSFIRPGLRILLIGAGGASRGVLLPLLSLDCAVTITNRTVSRAEELAKLFAHTGSIQALSMDELEGHEFDLIINATSSGISGDIPAIPSSLIHPGIYCYDMFYQKGKTPFLAWCEQRGSKRNADGLGMLVAQAAHAFLLWHGVLPDVEPVIKQLQEELSA,seq_ee87ce10dfde5b3b,nadh +fold1_MD_idx000578,test,C=C(C)[C@@H]1CC=C2CCC[C@@H](C)[C@@]2(C)C1,MQFFSLVSIFLFLSFLFLLRKWKNSNSQSKKLPPGPWKIPILGSMLHMIGGEPHHVLRDLAKKYGPLMHLQLGEISAVVVTSRDMAKEVLKTHDVVFASRPKIVAMDIICYNQSDIAFSPYGDHWRQMRKICVMELLNAKNVRSFSSIRRDEVVRLIDSIRSDSSSGELVNFTQRIIWFASSMTCRSAFGQVLKGQDIFAKKIREVIGLAEGFDVVDIFPTYKFLHVLSGMKRKLLNAHLKVDAIVEDVINEHKKNLAAGKSNGALGGEDLIDVLLRLMNDTSLQFPITNDNIKAVIVDMFAAGTETSSTTTVWAMAEMMKNPSVFTKAQAEVREAFRDKVSFDENDVEELKYLKLVIKETLRLHPPCPLLVPRECREDTDINGYTIPAKTKVMVNVWALGRDPKYWDDAESFKPERFEQCSVDFFGNNFEFLPFGGGRRICPGMSFGLANLYLPLAQLLYHFDWKLPTGIMPRDLDLTELSGITIARKGGLYLNATPYQPSRE,seq_f8a27c625c9d7c19,nadp+ +fold1_WT_idx000579,test,CC(=O)C(=O)[O-],VLVGSGMIGGVMATLIVQKNLGDVVMFDIVKNMPYGKALDTSHMNVMAYSNCKVTGSNSYEDLKGADVVIVTAGFTKVPGKSDKEWNRDDLLPLNNKIMIEIGGHVKNYCPNAFIIVVTNPVDVMVQLLHKHSGVPKNKIVGLGGVLDTSRLKYYISQKLNVCPRDVNALIVAAHGNKMVPLKRYITVGGIPLQEFINNKKITDAELDAIFDRTVNTALEIVNLHASPYVAPAAAIIEMAESYIKDLKKVLICSTLLEGQYGHSDIFGGTPLVLGANGVEQVIELQLNSEEKKKFDEAI,seq_bc2aad92fa799b4e,nadp+ +fold1_WT_idx000580,test,CC(=O)Oc1c(-c2c(C)cc3c(C(C)C)c(O)c(O)c(C#N)c3c2OC(C)=O)c(C)cc2c(C(C)C)c(O)c(O)c(C#N)c12,VLVGSGMIGGVMATLIVQKNLGDVVMFDVVKNMPQGKALDTSHSNVMAYSNCKVTGSNSYDDLKGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNLCPNAFIIVVTNPVDVMVQLLFEHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNALIVGAHGNKMVLLKRYITVGGIPLQEFINNKKITDEEVEGIFDRTVNTALEIVNLLASPYVAPAAAIIEMAESYLKDIKKVLVCSTLLEGQYGHSNIFGGTPLVIGGTGVEQVIELQLNAEEKTKFDEAV,seq_2a8cf2231821c4a6,dimethylglyoxal +fold1_MD_idx000584,test,C=C(C)[C@@H]1CC=C2CCC[C@@H](C)[C@@]2(C)C1,MQFFSLVSIFLFLSFLFLLRKWKNSNSQSKKLPPGPWKLPLLGSMLHMVGGLPHHVLRDLAKKYGPLMHLQLGEVSAVVVTSPDMAKEVLKTHDIAFASRPKLLAPEIVCYNRSDIAFCPYGDYWRQMRKICVLEVLSAKNVRSFSSIRRDEVLRLVNFVRSSTSEPVNFTERLFLFTSSMTCRSAFGKVFKEQETFIQLIKEVIGLAGGFDVADIFPSLKFLHVLTGMEGKIMKAHHKVDAIVEDVINEHKKNLAMGKTNGALGGEDLIDVLLRLMNDGGLQFPITNDNIKAIIFDMFAAGTETSSSTLVWAMVQMMRNPTILAKAQAEVREAFKGKETFDENDVEELKYLKLVIKETLRLHPPVPLLVPRECREETEINGYTIPVKTKVMVNVWALGRDPKYWDDADNFKPERFEQCSVDFIGNNFEYLPFGGGRRICPGISFGLANVYLPLAQLLYHFDWKLPTGMEPKDLDLTELIGVTIARKSDLMLVATPYQPSRE,seq_c17762e8b7ef103b,"2,3-pentanedione" +fold1_WT_idx000587,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MAPKAKIVLVGSGMIGGVMATLIVQKNLGDVVLFDIVKNMPHGKALDTSHTNVMAYSNCKVSGSNTYDDLAGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKKNCPNAFIIVVTNPVDVMVQLLHQHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNAHIVGAHGNKMVLLKRYITVGGIPLQEFINNKLISDAELEAIFDRTVNTALEIVNLHASPYVAPAAAIIEMAESYLKDLKKVLICSTLLEGQYGHSDIFGGTPVVLGANGVEQVIELQLNSEEKAKFDEAIAETKRMKALA,seq_dee04a943621a3e6,"2,3-hexanedione" +fold1_MD_idx000591,test,N[C@@H](Cc1ccccc1)C(=O)O,MAAVVLENGVLSRKLSDFGQETSYIEDNSNQNGAISLIFSLKEEVGALAKVLRLFEENDINLTHIESRPSRLNKDEYEFFTYLDKRTKPVLGSIIKSLRNDIGATVHELSRDKEKNTVPWFPRTIQELDRFANQILSYGAELDADHPGFKDPVYRARRKQFADIAYNYRHGQPIPRVEYTEEEKQTWGTVFRTLKALYKTHACYEHNHIFPLLEKYCGFREDNIPQLEDVSQFLQTCTGFRLRPVAGLLSSRDFLGGLAFRVFHCTQYIRHGSKPMYTPEPDICHELLGHVPLFSDRSFAQFSQEIGLASLGAPDEYIEKLATIYWFTVEFGLCKEGDSIKAYGAGLLSSFGELQYCLSDKPKLLPLELEKTACQEYSDTEFQPLYYVAESFSDAKEKVRTFAATIPRPFSVRYDPYTQRVEVLDNTQQLKILADSINSEVGILCNALQKIKS,seq_750fd9d0f970b62e,"3,4-hexanedione" +fold1_MD_idx000596,test,N[C@@H](Cc1ccccc1)C(=O)O,MPTPSAPSPQPKGFRRAVSEQDAKQAEAVTSPRFIGRRQSLIEDARKEREAAAAAAAAAVASSEPGNPLEAVVFEERDGNAVLNLLFSLRGTKPSSLSRAVKVFETFEAKIHHLETRPAQRPLAGSPHLEYFVRFEVPSGDLAALLSSVRRVSDDVRSAREDKVPWFPRKVSELDKCHHLVTKFDPDLDLDHPGFSDQVYRQRRKLIAEIAFQYKHGEPIPHVEYTAEEIATWKEVYVTLKGLYATHACREHLEGFQLLERYCGYREDSIPQLEDVSRFLKERTGFQLRPVAGLLSARDFLASLAFRVFQCTQYIRHASSPMHSPEPDCCHELLGHVPMLADRTFAQFSQDIGLASLGASDEEIEKLSTVFWFTVEFGLCKQNGELKAYGAGLLSSYGELLHSLSEEPEVRAFDPDTAAVQPYQDQTYQPVYFVSESFNDAKDKLRNYASRIQRPFSVKFDPYTLAIDVLDSPHTIQRSLEGVQDELHTLAHALSAIS,seq_ba9dc9851eb0d88a,"1-phenyl-1,2-propanedione" +fold1_MD_idx000597,test,N[C@@H](Cc1ccc(O)cc1)C(=O)O,MPTPSAPSPQPKGFRRAVSEQDAKQAEAVTSPRFIGRRQSLIEDARKEREAAAAAAAAAVASSEPGNPLEAVVFEERDGNAVLNLLFSLRGTKPSSLSRAVKVFETFEAKIHHLETRPAQRPLAGSPHLEYFVRFEVPSGDLAALLSSVRRVSDDVRSAREDKVPWFPRKVSELDKCHHLVTKFDPDLDLDHPGFSDQVYRQRRKLIAEIAFQYKHGEPIPHVEYTAEEIATWKEVYVTLKGLYATHACREHLEGFQLLERYCGYREDSIPQLEDVSRFLKERTGFQLRPVAGLLSARDFLASLAFRVFHCTQYIRHASSPMHSPEPDCCHELLGHVPMLADRTFAQFSQDIGLASLGASDEEIEKLSTVYWFTVEFGLCKQNGELKAYGAGLLSSYGELLHSLSEEPEVRAFDPDTAAVQPYQDQTYQPVYFVSESFNDAKDKLRNYASRIQRPFSVKFDPYTLAIDVLDSPHTIQRSLEGVQDELHTLAHALSAIS,seq_686a42d7076aaecb,propioin +fold1_MD_idx000599,test,N[C@@H](Cc1ccc(O)cc1)C(=O)O,MAAVVLENGVLSRKLSDFGQETSYIEDNSNQNGAISLIFSLKEEVGALAKVLRLFEENDINLTHIESRPSRLNKDEYEFFTYLDKRTKPVLGSIIKSLRNDIGATVHELSRDKEKNTVPWFPRTIQELDRFANQILSYGAELDADHPGFKDPVYRARRKQFADIAYNYRHGQPIPRVEYTEEEKQTWGTVFRTLKALYKTHACYEHNHIFPLLEKYCGFREDNIPQLEDVSQFLQTCTGFRLRPVAGLLSSRDFLGGLAFRVFQCTQYIRHGSKPMHTPEPDICHELLGHVPLFSDRSFAQFSQEIGLASLGAPDEYIEKLATIYWFTVEFGLCKEGDSIKAYGAGLLSSFGELQYCLSDKPKLLPLELEKTACQEYSDTEFQPLYYVAESFSDAKEKVRTFAATIPRPFSVRYDPYTQRVEVLDNTQQLKILADSINSEVGILCNALQKIKS,seq_036201d2018746a0,acetoin +fold1_WT_idx000602,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MKNNGGARVVVIGAGFVGASYVFALMNQGIADEIVLIDANESKAIGDAMDFNHGKVFAPKPVDIWHGDYDDCRDADLVVICAGANQKPGETRLDLVDKNIAIFRSIVESVMASGFQGLFLVATNPVDILTYATWKFSGLPHERVIGSGTILDTARFRFLLGEYFSVAPQNVHAYIIGEHGDTELPVWSQAYIGVMPIRKLVESKGEEAQKDLERIFVNVRDAAYQIIEKKGATYYGIAMGLARVTRAILHNENAILTVSAYLDGLYGERDVYIGVPAVINRNGIREVIEIELNDDEKNRFHHSAATLKSVLARAFTR,seq_887bac72978c3dab,acetoin +fold1_WT_idx000614,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MKVFNKKVAIIGTGFVGTSIAYSMINQGIANELILVDIDKAKSEGEAIDLLDGVSWGQENVNVWAGDYQDCQDADIVVITAGANQKPGQSRLDLVSINAEIMKTIVNNIMKSGFDGILVIASNPVDVLTYVAWQASGLPVSRVIGTGTTLDTTRFRKELSQRLAIDPRNVHGYIIGEHGDSEVAVWSHTMIGTKPILEIVDTTERLTSDDLPIISDKVKNTAYEIIDRKQATYYGIGMSTARIVKAILNNEQAILPVSAYLDGQYGQQDVFTGIPAVVGNQGVTDIIELNLNAAEKELFQKSVTQLKQVMASLQPNA,seq_5e4dc3cd0b8baf57,nadh +fold1_MD_idx000622,test,CCCCCC(/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)OO,MSRQSISLRFPLLLLLLSPSPVFSADPGAPAPVNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPEIWTWLRTTLRPSPSFIHFLLTHGRWLWDFVNATFIRDTLMRLVLTVRSNLIPSPPTYNIAHDYISWESFSNVSYYTRILPSVPRDCPTPMDTKGKKQLPDAEFLSRRFLLRRKFIPDPQSTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDNLERQYQLRLFKDGKLKYQMLNGEVYPPSVEEAPVLMHYPRGIPPQSQMAVGQEVFGALPGLMLYATIWLREHNRVCDLLKAEHPTWGDEQLFQTARLILIGETIKIVIEEYVQQLSGYFLQLKFDPELLFGAQFQYRNRIAMEFNQLYHWHPLMPDSFRVGPQDYSYEQFLANTSMLVDYGVEALVDAFSRQPAGRIGGGRNIDHHILHVAVDVIKESRVLRLQPFNEYRKRFGMKPYTSFQELTGEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEMGAPFSLKGLLGNPICSPEYWKASTFGGEVGFNLVKTATLKKLVCLNTKTCPYVSFHVPDPRQEDRPGVERPPTEL,seq_fda890009aa00dae,dihydroxyacetone +fold1_WT_idx000622,test,CC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MTGTVSRRKKIAMIGSGMIGGTMGYLCVLRELADVVLFDVVTGMPEGKALDDSQATSIADTNVSVTSANQYEKIAGSDVVIITAGLTKVPGKSDKEWSRNDLLPFNAKIIREVAQGVKKYCPLAFVIVVTNPLDCMVKCFHEASGLPKNMVCGMANVLDSARFRRFIADQLEISPRDIQATVIGTHGDHMLPLARYVTVSGFPLREFIKKGKMTEAKLAEIVERTKKAGGEIVRLLGQGSAYYAPALSAITMAQAFLKDEKRVLPCSVYCQGEYGLHDMFIGLPAVIGGGGIEQVIELELTHEEQECFRKSVDDVVELNKSLAALG,seq_d6f7a0b08fc2a3d9,dihydroxyacetone +fold1_WT_idx000624,test,O=C([O-])C(=O)CO,MAPKAKIVLVGSGMIGGVMATLIVQKNLGDVVLFDIVKNMPHGKALDTSHTNVMAYSNCKVSGSNTYDDLAGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKKNCPNAFIIVVTNPVDVMVQLLHQHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNAHIVGAHGNKMVLLKRYITVGGIPLQEFINNKLISDAELEAIFDRTVNTALEIVNLHASPYVAPAAAIIEMAESYLKDLKKVLICSTLLEGQYGHSDIFGGTPVVLGANGVEQVIELQLNSEEKAKFDEAIAETKRMKALA,seq_dee04a943621a3e6,glyceraldehyde +fold1_WT_idx000629,test,C[C@H](O)C(=O)[O-],MATLKEKLIAPVAEEEATVPNNKITVVGVGQVGMACAISILGKSLADELALVDVLEDKLKGEMMDLQHGSLFLQTPKIVADKDYSVTANSKIVVVTAGVRQQEGESRLNLVQRNVNVFKFIIPQIVKYSPDCIIIVVSNPVDILTYVTWKLSGLPKHRVIGSGCNLDSARFRYLMAEKLGIHPSSCHGWILGEHGDSSVAVWSGVNVAGVSLQELNPEMGTDNDSENWKEVHKMVVESAYEVIKLKGYTNWAIGLSVADLIESMLKNLSRIHPVSTMVKGMYGIENEVFLSLPCILNARGLTSVINQKLKDDEVAQLKKSADTLWDIQKDLKDL,seq_ba6763e9f8d23bbf,l-erythrulose +fold1_MD_idx000631,test,COc1ccccc1O,MSRQSISLRFPLLLLLLSPSPVFSADPGAPAPVNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPEIWTWLRTTLRPSPSFIHFLLTHGRWLWDFVNATFIRDTLMRLVLTVRSNLIPSPPTYNIAHDYISWESFSNVSYYTRILPSVPRDCPTPMDTKGKKQLPDAEFLSRRFLLRRKFIPDPQSTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDNLERQYQLRLFKDGKLKYQMLNGEVYPPSVEEAPVLMHYPRGIPPQSQMAVGQEVFGLLPGLMLYATIWLREHNRVCDLLKAEHPTWGDEQLFQTARLILIGETIKIVIEEYVQQLSGYFLQLKFDPELLFGAQFQYRNRIAMEFNQLYHWHPLMPDSFRVGPQDYSYEQFLANTSMLVDYGVEALVDAFSRQPAGRIGGGRNIDHHILHVAVDVIKESRVLRLQPFNEYRKRFGMKPYTSFQELTGEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEMGAPFSLKGLLGNPICSPEYWKASTFGGEVGFNLVKTATLKKLVCLNTKTCPYVSFHVPDPRQEDRPGVERPPTEL,seq_b4d78790bd5d5898,d-erythrose +fold1_WT_idx000637,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MTKIFAYAIREDEKPFLKEWEDAHKDVEVEYTDKLLTPETVALAKGADGVVVYQQLDYTAETLQALADNGITKMSLRNVGVDNIDMAKAKELGFQITNVPVYSPNAIAEHAAIQAARILRQDKAMDEKVARHDLRWAPTIGREVRDQVVGVIGTGHIGQVFMQIMEGFGAKVIAYDIFRNPELEKKGYYVDSLDDLYKQADVISLHVPDVPANVHMINDESIAKMKQDVVIVNVSRGPLVDTDAVIRGLDSGKIFGYAMDVYEGEVGIFNEDWEGKEFPDARLADLIARPNVLVTPHTAFYTTHAVRNMVVKAFDNNLELVEGKEAETPVKVG,seq_9e6226e2d4addfd6,d-threose +fold1_WT_idx000638,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MKIIAYAVRDDERPFFDTWMKENPDVEVKLVPELLTEDNVDLAKGFDGADVYQQKDYTAEVLNKLADEGVKNISLRNVGVDNLDVPTVKARGLNISNVPAYSPNAIAELSVTQLMQLLRQTPLFNKKLAKQDFRWAPDIAKELNTMTVGVIGTGRIGRAAIDIFKGFGAKVIGYDVYRNAELEKEGMYVDTLDELYAQADVITLHVPALKDNYHMLNADAFSKMKDGAYILNFARGTLIDSEDLIKALDSGKVAGAALDTYEYETKIFNKDLEGQTIDDKVFMNLFNRDNVLITPHTAFYTETAVHNMVHVSMNSNKQFIETGKADTQVKFD,seq_14d85c7f6dddf899,d-threose +fold1_WT_idx000644,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MTKVFAYAIRKDEEPFLNEWKEAHKDIDVDYTDKLLTPETAKLAKGADGVVVYQQLDYTADTLQALADAGVTKMSLRNVGVDNIDMDKAKELGFQITNVPVYSPNAIAEHAAIQAARVLRQDKRMDEKMAKRDLRWAPTIGREVRDQVVGVVGTGHIGQVFMRIMEGFGAKVIAYDIFKNPELEKKGYYVDSLDDLYKQADVISLHVPDVPANVHMINDKSIAEMKDGVVIVNCSRGRLVDTDAVIRGLDSGKIFGFVMDTYEDEVGVFNKDWEGKEFPDKRLADLIDRPNVLVTPHTAFYTTHAVRNMVVKAFNNNLKLINGEKPDSPVALNKNKF,seq_9b2db7df90abad82,l-threose +fold1_MD_idx000646,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MKNVGFIGWRGMVGSVLMQRMVEERDFDAIRPVFFSTSDLGQAAPSFGGTTGTLQDAFDLEALKALDIIVTCQGGDYTNEIYPKLRESGWQGYWIDAASSLRMKDDAIIILDPVNQDVITDGLNNGIRTFVGGNCTVSLMLMSLGGLFANDLVDWVSVATYQAASGGGARHMRELLTQMGHLYGHVADELATPSSAILDIERKVTTLTRSGELPVDNFGVPLAGSLIPWIDKQLDNGQSREEWKGQAETNKILNTSSVIPVDGLCVRVGALRCHSQAFTIKLKKDVSIPTVEELLAAHNPWAKVVPNDREITMRELTPAAVTGTLTTPVGRLRKLNMGPEFLSAFTVGDQLLWGAAEPLRRMLRQLA,seq_9f7bb865f693ae93,l-threose +fold1_WT_idx000649,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MDVTAKYELIGLMAYPIRHSLSPEMQNKALEKAGLPFTYMAFEVDNDSFPGAIEGLKALKMRGTGVSMPNKQLACEYVDELTPAAKLVGAINTIVNDDGYLRGYNTDGTGHIRAIKESGFDIKGKTMVLLGAGGASTAIGAQGAIEGLKEIKLFNRRDEFFDKALAFAQRVNENTDCVVTVTDLADQQAFAEALASADILTNGTKVGMKPLENESLVNDISLLHPGLLVTECVYNPHMTKLLQQAQQAGCKTIDGYGMLLWQGAEQFTLWTGKDFPLEYVKQVMGFGA,seq_a5f65f831ba2bad5,d-ribulose +fold1_MD_idx000655,test,O=P(=O)[O-],MLPKLVITHRVHDEILQLLAPHCELMTNQTDSTLTREEILRRCRDAQAMMAFMPDRVDADFLQACPELRVVGCALKGFDNFDVDACTARGVWLTFVPDLLTVPTAELAIGLAVGLGRHLRAADAFVRSGEFQGWQPQFYGTGLDNATVGILGMGAIGLAMADRLQGWGATLQYHERKALDTQTEQRLGLRQVACSELFASSDFILLALPLNADTQHLVNAELLALVRPGALLVNPCRGSVVDEAAVLAALERGQLGGYAADVFEMEDWARADRPRLIDPALLAHPNTLFTPHIGSAVRAVRLEIERCAAQNIIQVLAGARPINAANRLPKAEPAAC,seq_d5ef3b30f3ca938b,d-xylulose +fold1_WT_idx000655,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MNRWGLIGASTIAREWVIGAIRATGGEVVSMMSTSAERGAAYATENGIGKSVTSVEELVGDPDVDAVYVSTTNELHREQTLAAIRAGKHVLCEKPLAMTLEDAREMVVAAREAGVVLGTNHHLRNAAAHRAMRDAIAEGRIGRPIAARVFHAVYLPPHLQGWRLERPEAGGGVILDITVHDADTLRFVLNDDPAEAVAISHSAGMGKEGVEDGVMGGVRFQSGVIAQFHDAFTTKFAETGFEVHGTEGSLIGRNVMTQKPVGTVTLRNAEGESQLPLDPANLYETALAAFHSAIEGHGQPSATGEDGVWSLATGLAVVKAAATGQAAEIETGL,seq_c0bbb080a3ffc717,d-xylulose +fold1_MD_idx000680,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MDLSAASHRIPLSDGNSIPIIGLGTYSEPKSTPKGACATSVKVAIDTGYRHIDGAYIYQNEHEVGEAIREKIAEGKVRREDIFYCGKLWATNHVPEMVRPTLERTLRVLQLDYVDLYIIEVPMAFKPGDEIYPRDENGKWLYHKSNLCATWEAMEACKDAGLVKSLGVSNFNRRQLELILNKPGLKHKPVSNQVECHPYFTQPKLLKFCQQHDIVITAYSPLGTSRNPIWVNVSSPPLLKDALLNSLGKRYNKTAAQIVLRFNIQRGVVVIPKSFNLERIKENFQIFDFSLTEEEMKDIEALNKNVRFFELLMWRDHPEYPFHDEY,seq_e71bfc541e250692,nadp+ +fold1_MD_idx000684,test,C/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MNKISQRLLFLFLHFYTIVCFIQNNTQKTFHNVLHNEQIRGKEKAFYRKEKRENIFIGNKMKHLNNMNNTHNNNHYMEKEEQDASNIYKIKEENKNEDICFIAGIGDTNGYGWGIAKELSKRNVKIIFGIWPPVYNIFMKNYKNGKFDNDMIIDKDKKMNILDMLPFDASFDTANDIDEETKNNKRYNMLQNYTIEDVANLIHQKYGKINMLVHSLADAKEVQKDLLNTSRKGYLDALSKSSYSLISLCKYFVNIMKPQSSIISLTYHASQKVVPGYGGGMSSAKAALESDTRVLAYHLGRNYNIRINTISAGPLKSRAATAINKLNNTYENNTNQNKNRNSHDVHNIMNNSGEKEEKKNSASQNYTFIDYAIEYSEKYAPLRQKLLSTDIGSVASFLLSRESRAITGQTIYVDNGLNIMFLPDDIYRNENE,seq_b0104d733b792b98,xylitol +fold1_MD_idx000687,test,C/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MNKISQRLLFLFLHFYTIVCFIQNNTQKTFHNVLHNEQIRGKEKAFYRKEKRENIFIGNKMKHLNNMNNTHNNNHYMEKEEQDASNIYKIKEENKNEDICFIAGIGDTNGYGWGIAKELSKRNVKIIFGIWPPVYNIFMKNYKNGKFDNDMIIDKDKKMNILDMLPFDASFDTANDIDEETKNNKRYNMLQNYTIEDVANLIHQKYGKINMLVHSLANAKEVQKDLLNTSRKGYLDALSKSSYSLISLCKYFVNIMKPQSSIISLTYHASQKVVPGYGGGMSSAKAALESDTRVLAYHLGRNYNIRINTISAGPLKSRAATAINKLNNTYENNTNQNKNRNSHDVHNIMNNSGEKEEKKNSASQNYTIIDYAIEYSEKYAPLRQKLLSTDIGSVASFLLSRESRAITGQTIYVDNGLNIMFLPDDIYRNENE,seq_f547fadbdbec68db,nad+ +fold1_WT_idx000690,test,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAHVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY,seq_d446e9e7dd34dcb0,nadp+ +fold1_WT_idx000692,test,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEATKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAVEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY,seq_66391f85e632a78f,l-erythrulose +fold1_MD_idx000693,test,O=C([O-])/C=C/C(=O)[O-],ADNLAEFHVQNQECDSCHTPDGELSNDSLTYENTQCVSCHGTLEEVAETTKHEHYNAHASHFPGEVACTSCHSAHEKSMVYCDSCHSFDFNMPYAKKWQRDEPTIAELAKDKSERQAALASAPHDTVDVVVVGSGGAGFSAAISATDSGAKVILIEKEPVIGGNAKLAAGGMNAAWTDQQKAKKITDSPELMFEDTMKGGQNINDPALVKVLSSHSKDSVDWMTAMGADLTDVGMMGGASVNRAHRPTGGAGVGAHVVQVLYDNAVKRNIDLRMNTRGIEVLKDDKGTVKGILVKGMYKGYYWVKADAVILATGGFAKNNERVAKLDPSLKGFISTNQPGAVGDGLDVAENAGGALKDMQYIQAHPTLSVKGGVMVTEAVRGNGAILVNREGKRFVNEITTRDKASAAILAQTGKSAYLIFDDSVRKSLSKIDKYIGLGVAPTADSLVKLGKMEGIDGKALTETVARYNSLVSSGKDTDFERPNLPRALNEGNYYAIEVTPGVHYTMGGVMIDTKAEVMNAKKQVIPGLYGAGEVTGGVHGANRLGGNAISDIITFGRLAGEEAAKYSKKN,seq_f18d535562c2a12b,d-erythrose +fold1_WT_idx000696,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MNSPQNVSTKKVTVTGAAGQISYSLLWRIANGEVFGTDTPVELKLLEIPQALGGAEGVAMELLDSAFPLLRNITITADANEAFDGANAAFLVGAKPRGKGEERADLLANNGKIFGPQGKAINDNAADDIRVLVVGNPANTNALIASAAAPDVPASRFNAMMRLDHNRAISQLATKLGRGSAEFNNIVVWGNHSATQFPDITYATVGGEKVTDLVDHDWYVEEFIPRVANRGAEIIEVRGKSSAASAASSAIDHMRDWVQGTEAWSSAAIPSTGAYGIPEGIFVGLPTVSRNGEWEIVEGLEISDFQRARIDANAQELQAEREAVRDLL,seq_76d71add26187636,l-ribulose +fold1_WT_idx000697,test,O=C([O-])C[C@H](O)C(=O)[O-],MNSPQNVSTKKVTVTGAAGQISYSLLWRIANGEVFGTDTPVELKLLEIPQALGGAEGVAMELLDSAFPLLRNITITADANEAFDGANAAFLVGAKPRGKGEERADLLANNGKIFGPQGKAINDNAADDIRVLVVGNPANTNALIASAAAPDVPASRFNAMMRLDHNRAISQLATKLGRGSAEFNNIVVWGNHSATQFPDITYATVGGEKVTDLVDHDWYVEEFIPRVANRGAEIIEVRGKSSAASAASSAIDHMRDWVQGTEAWSSAAIPSTGAYGIPEGIFVGLPTVSRNGEWEIVEGLEISDFQRARIDANAQELQAEREAVRDLL,seq_76d71add26187636,"1,4-dibromo-2,3-butanedione" +fold1_WT_idx000703,test,O=C([O-])C[C@H](O)C(=O)[O-],MFATRQAFNLFQKRAFSASARQSSKVAILGAAGGIGQPLSLLMKLNPRVTELALYDIRGGPGVAADLSHINTNSTVTGYQPTPEGLRDALKGSEIVLIPAGVPRKRGMTRDDLFNTNASIVRDLAKAAADACPNANILVISNPVNSTVPIVAEVFKSKGVYNPKRLFGVTTLDVVRASRFISEVKNTDPANEEVTVVGGHSGVTIVPLISQSNHPDIEGETRDKLVNRIQFGGDEGVKAKDGAGSAALSMAFAGARSPSLCSSGQGVKGVVKPSFVDSPLYKDQGIDFFASRVELGPNGAEKVLPVGKVSPYEEKLLEAAFADLKKNIQKGIDFVKNNP,seq_956eb5c4513a75d1,retinol +fold1_WT_idx000723,test,OC1OC[C@H](O)[C@H](O)[C@H]1O,MSDQVSLGVVGIGKIARDQHLPAIDAEPGFKLTACASRHAEVTGVRNYRDLRALLAAERELDAVSLCAPPQVRYAQARAALEAGKHVMLEKPPGATLGEVAVLEALARERGLTLFATWHSRCASAVEPAREWLATRAIRAVQVRWKEDVRRWHPGQQWIWEPGGLGVFDPGINALSIVTRILPRELVLREATLIVPSDVQTPIAAELDCADTDGVPVRAEFDWRHGPVEQWEIAVDTADGVLAISRGGAQLSIAGEPVELGPEREYPALYAHFHALIARGESDVDVRPLRLVADAFLFGRRVQTDAFGR,seq_2c923696c9813207,nadh +fold1_WT_idx000725,test,OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@H]1O,MSDQVSLGVVGIGKIARDQHLPAIDAEPGFKLTACASRHAEVTGVRNYRDLRALLAAERELDAVSLCAPPQVRYAQARAALEAGKHVMLEKPPGATLGEVAVLEALARERGLTLFATWHSRCASAVEPAREWLATRAIRAVQVRWKEDVRRWHPGQQWIWEPGGLGVFDPGINALSIVTRILPRELVLREATLIVPSDVQTPIAAELDCADTDGVPVRAEFDWRHGPVEQWEIAVDTADGVLAISRGGAQLSIAGEPVELGPEREYPALYAHFHALIARGESDVDVRPLRLVADAFLFGRRVQTDAFGR,seq_2c923696c9813207,nad+ +fold1_MD_idx000726,test,CSCC[C@H](N)C(=O)O,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTATDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGVIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,seq_deb8d40e06a85bef,nad+ +fold1_MD_idx000737,test,N[C@@H](Cc1ccccc1)C(=O)O,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFILGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,seq_73815d95de62bee0,quercetin +fold1_MD_idx000738,test,N[C@@H](Cc1ccc(O)cc1)C(=O)O,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFIAGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,seq_d62dc4a35feeb660,nad+ +fold1_MD_idx000743,test,CC(C)C[C@H](N)C(=O)O,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFIVGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,seq_3191dc3f91aa65f0,d-mannitol +fold1_MD_idx000748,test,CSCC[C@H](N)C(=O)O,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFIAGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,seq_d62dc4a35feeb660,d-allitol +fold1_WT_idx000751,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MGSTPTDLPGEDVADNRSGVGGGISDVYGEDSATLDQLVTPWVTSVASGYTLMRDPRYNKGLAFTDKERDAHYLTGLLPPVILSQDVQERKVMHNLRQYTVPLQRYMALMDLQERNERLFYKLLIDNVEELLPVVYTPTVGEACQKYGSIFRKPQGLYISLNEKGKILEVLKNWPQRGIQVIVVTDGERILGLGDLGCQGMGIPVGKLSLYTALGGIRPSACLPITIDVGTNNEKLLNDEFYIGLKQRRATGQEYAEFLHEFMCAVKQNYGEKVLVQFEDFANHNAFDLLSKYSDSHLVFNDDIQGTASVVLAGLIAAQKVLGKKLADHTFLFLGAGEAGTGIAELIALKISKETGAPITETRKKIWLVDSKGLIVSSRKESLQHFKQPWAHEHKPVKDLIGAVNAIKPTVLIGTSGVGQTFTKEVVEAMATNNEKPLILALSNPTSQAECTAEQAYTWTKGRAIFGSGSPFDPVVYDGKTYLPGQANNCYIFPGLGLGLIMSGAIRVRDDMLLAASEALAAQVTEEHYANGLIYPPFSNIREISANIAACVAAKTYDLGLASNLPRAKDLVKFAESSMYSPVYRNYR,seq_73f040dfc56d9d45,d-altritol +fold1_MD_idx000755,test,CCC(C)C(=O)C(=O)[O-],MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFILGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,seq_73815d95de62bee0,d-mannitol +fold1_WT_idx000766,test,O=C(CO)[C@H](O)[C@H](O)CO,MNKNKNIGIILAGGVGSRMGLGYPKQFSKIAGKTALEHTLAIFQEHKEIDEIIIVSERTSYRRIEDIVSKLDFSKVNRIIFGGKERSDSTLSAITALQDEPENTKLIIHDAVRPLLATEIISECIAKLDKYNAVDVAIPAVDTIVHVNNDTQEIIKIPKRAEYYQGQTPQAFKLGTLKKAYDIYTQGGIEGTCDCSIVLKTLPEERVGIVSGSETNIKLTRPVDLFIADKLFQSRSHFSLRNITSIDRLYDMKDQVLVVIGGSYGIGAHIIDIAKKFGIKTYSLSRSNGVDVGDVKSIEKAFAEIYAKEHKIDHIVNTAAVLNHKTLVSMSYEEILTSINVNYTGMINAVITAYPYLKQTHGSFLGFTSSSYTRGRPFYAIYSSAKAAVVNLTQAISEEWLPDNIKINCVNPERTKTPMRTKAFGIEPEGTLLDAKTVAFASLVVLASRETGNIIDVVLKDEEYITNILADLYK,seq_b37c7f4a7f658702,1-(4-hydroxyphenyl)-2-aminoethanol +fold1_MD_idx000771,test,N[C@@H](Cc1ccc(O)cc1)C(=O)O,MSLVEKTSIIKDFTLFEKMSEHEQVVFCNDPATGLRAIIAIHDTTLGPALGGCRMQPYNSVEEALEDALRLSKGMTYKCAASDVDFGGGKAVIIGDPQKDKSPELFRAFGQFVDSLGGRFYTGTDMGTNMEDFIHAMKETNCINGVPEAYGGGGDSSIPTAMGVLYGIKATNKMLFGKDDLGGVTYAIQGLGKVGYKVAEGLLEEGAHLFVTDINEQTLEAIQEKAKTTSGSVTVVASDEIYSQEADVFVPCAFGGVVNDETMKQFKVKAIAGSANNQLLTEDHGRHLADKGILYAPDYIVNSGGLIQVADELYEVNKERVLAKTKHIYDAILEVYQQAELDQITTMEAANRMCEQRMAARGRRNSFFTSSVKPKWDIRN,seq_5f80aaa75e5afd79,prostaglandin e2 +fold1_WT_idx000776,test,O=C(O)CC(C(=O)O)C(O)C(=O)O,MALKVATVAGSAAKAVLGPALLCRPWEVLGAHEVPSRNIFSEQTIPPSAKYGGRHTVTMIPGDGIGPELMLHVKSVFRHACVPVDFEEVHVSSNADEEDIRNAIMAIRRNRVALKGNIETNHNLPPSHKSRNNILRTSLDLYANVIHCKSLPGVVTRHKDIDILIVRENTEGEYSSLEHESVAGVVESLKIITKAKSLRIAEYAFKLAQESGRKKVTAVHKANIMKLGDGLFLQCCREVAARYPQITFENMIVDNTTMQLVSRPQQFDVMVMPNLYGNIVNNVCAGLVGGPGLVAGANYGHVYAVFETATRNTGKSIANKNIANPTATLLASCMMLDHLKLHSYATSIRKAVLASMDNENMHTPDIGGQGTTSEAIQDVIRHIRVINGRAVEA,seq_090df17f30f342b7,nad+ +fold1_MD_idx000783,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MDQTCSLESFLNHVQKRDPHQTEFAQAVREVMTTLWPFLEQNPRYRHMSLLERLVEPERVIQFRVVWLDDKNQVQVNRAWRVQFNSAIGPYKGGMRFHPSVNLSILKFLGFEQTFKNALTTLPMGGGKGGSDFDPKGKSEGEVMRFCQALMTELYRHLGPDTDVPAGDIGVGGREVGFMAGMMRKLSNNSSCVFTGKGLSFGGSLIRPEATGYGLVYFTEAMLKRHGLGFEGMRVAVSGSGNVAQYAIEKAMAFGARVVTASDSSGTVVDESGFTPEKLARLCEIQASRDGRVADYAREFGLTYLEGQQPWSVPVDIALPCATQNELDVDAARVLIANGVKAVAEGANMPTTIEATDLFLEAGVLFAPGKAANAGGVATSGLEMAQNAARLSWKAEKVDARLHHIMLDIHHACVEYGGDNKHTNYVQGANIAGFVKVADAMLAQGVI,seq_56c6040b7bba430e,nadph +fold1_WT_idx000784,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MGKHIRILKNQYLQFMSKRCIQSKAAFNICGKINVENPIVELDGDEMTRIIWKDIKEKLILPYVNLKIKYFDLSIENRDKTNDQVTIEAAEEIKKTSVGIKCATITPDAARVKEFNLKEMWKSPNGTIRNILDGTVFRTPILIKNIPKLVPNWKKPIVIGRHAYADQYKQKSLKIEKSGKFEIVFTPDDNSQVLRETVFHFKSPGVCLGMYNTEESIRNFALSCFQYALDLKMPVYMSTKSTILKIYDGLFKDIFDEIYEKQFKKSFEQHNLWYEHKLIDDMVAQVLKSEGGFLWACKNYDGDIQSDAVAQGYGSLGLMSSVLLCPDGVTCVSEAAHGTVTRHYRAYQKGEKTSTNPIASIFAWTKGLEHRAKLDKNDNLKQFCYALEKACIETVEDGLMSKDLAGCIKGIKNVTEKDYIFTQDLINAINEKLKLKILQNQSKNDPQATSYKLKNDNWNFYAPQEHST,seq_76db4f847c9862ac,nadph +fold1_WT_idx000789,test,O=C(O)CCC(=O)C(=O)O,MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGRHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL,seq_44507388c11bef43,nadph +fold1_MD_idx000795,test,CC(C)[C@H](N)C(=O)O,MTDVTGAPADVLHTLFHSDQGGHEQVVLCQDRASGLKAVIALHSTALGPALGGTRFYPYANEAEAVADALNLARGMSYKNAMAGLEHGGGKAVIIGDPEQIKSEELLLAYGRFVASLGGRYVTACDVGTYVADMDVVARECRWTTGRSPENGGAGDSSVLTSFGVYQGMRAAAQHLWGDPTLRDRTVGIAGVGKVGHHLVEHLLAEGAHVVVTDVRKDVVRSLTERHPSVVAVADTDALIRVENLDIYAPSALGGALNDETVPVLTAKVVCGAANNQLAHPGVEKDLADRGILYAPDYVVNAGGVIQVADELHGFDFDRCKAKAAKIYDTTLAIFARAKEDGIPPAAAADRIAEQRMAEARARR,seq_661ac7a557dea01a,nadp+ +fold1_MD_idx000798,test,O=O,MKRHYEAVVIGGGIIGSAIAYYLAKENKNTALFESGTMGGRTTSAAAGMLGAHAECEERDAFFDFAMHSQRLYKGLGEELYALSGVDIRQHNGGMFKLAFSEEDVLQLRQMDDLDSVSWYSKEEVLEKEPYASGDIFGASFIQDDVHVEPYFVCKAYVKAAKMLGAEIFEHTPVLHVERDGEALFIKTPSGDVWANHVVVASGVWSGMFFKQLGLNNAFLPVKGECLSVWNDDIPLTKTLYHDFCYIVPRKSGRLVVGATMKPGDWSETPDLGGLESVMKKAKTMLPAIQNMKVDRFWAGLRPGTKDGKPYIGRHPEDSRILFAAGHFRNGILLAPATGALISDLIMNKEVNQDWLHAFRIDRKEAVQI,seq_1af8885998b3af7f,nadph +fold1_WT_idx000803,test,O=C(O)CC(C(=O)O)C(O)C(=O)O,MSMLSRRLFSTSRLAAFSKIKVKQPVVELDGDEMTRIIWDKIKKKLILPYLDVDLKYYDLSVESRDATSDKITQDAAEAIKKYGVGIKCATITPDEARVKEFNLHKMWKSPNGTIRNILGGTVFREPIVIPRIPRLVPRWEKPIIIGRHAHGDQYKATDTLIPGPGSLELVYKPSDPTTAQPQTLKVYDYKGSGVAMAMYNTDESIEGFAHSSFKLAIDKKLNLFLSTKNTILKKYDGRFKDIFQEVYEAQYKSKFEQLGIHYEHRLIDDMVAQMIKSKGGFIMALKNYDGDVQSDIVAQGFGSLGLMTSILVTPDGKTFESEAAHGTVTRHYRKYQKGEETSTNSIASIFAWSRGLLKRGELDNTPALCKFANILESATLNTVQQDGIMTKDLALACGNNERSAYVTTEEFLDAVEKRLQKEIKSIE,seq_b7e955b362d0ef1e,20alpha-hydroxy-4-pregnen-3-one +fold1_MD_idx000813,test,CSCC[C@@H](N)C(=O)O,MRVVVIGAGVIGLSTALCIHERYHSVLQPLDVKVYADRFTPFTTTDVAAGLWQPYTSEPSNPQEANWNQQTFNYLLSHIGSPNAANMGLTPVSGYNLFREAVPDPYWKDMVLGFRKLTPRELDMFPDYRYGWFNTSLILEGRKYLQWLTERLTERGVKFFLRKVESFEEVARGGADVIINCTGVWAGVLQPDPLLQPGRGQIIKVDAPWLKNFIITHDLERGIFNSPYIIPGLQAVTLGGTFQVGNWNEINNIQDHNTIWEGCCRLEPTLKDAKIVGEYTGFRPVRPQVRLEREQLRFGSSNTEVIHNYGHGGYGLTIHWGCALEVAKLFGKVLEERNLLTMPPSHL,seq_e0894cd72da164e7,sepiapterin +fold1_MD_idx000821,test,C[C@@H](N)C(=O)O,MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTRDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL,seq_d20e07b867aecbab,nadph +fold1_WT_idx000822,test,O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MAQADIALIGLAVMGQNLILNMNDHGFVVCAFNRTVSKVDDFLANEAKGTKVLGAHSLEEMVSKLKKPRRIILLVKAGQAVDNFIEKLVPLLDIGDIIIDGGNSEYRDTMRRCRDLKDKGILFVGSGVSGGEDGARYGPSLMPGGNKEAWPHIKAIFQGIAAKVGTGEPCCDWVGDDGAGHFVKMVHNGIEYGDMQLICEAYHLMKDVLGLGHKEMAKAFEEWNKTELDSFLIEITASILKFQDADGKHLLPKIRDSAGQKGTGKWTAISALEYGVPVTLIGEAVFARCLSSLKDERIQASKKLKGPQNIPFEGDKKSFLEDIRKALYASKIISYAQGFMLLRQAATEFGWTLNYGGIALMWRGGCIIRSVFLGKIKDAFDRNPGLQNLLLDDFFKSAVENCQDSWRRAISTGVQAGIPMPCFTTALSFYDGYRHAMLPANLIQAQRDYFGAHTYELLAKPGQFIHTNWTGHGGSVSSSSYNA,seq_34cf0b2e9f223357,l-glyceraldehyde +fold1_WT_idx000823,test,O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MAQADIALIGLAVMGQNLILNMNDHGFVVCAFNRTVSKVDDFLANEAKGTKVVGAQSLKEMVSKLKKPRRIILLVKAGQAVDDFIEKLVPLLDTGDIIIDGGNSEYRDTTRRCRDLKAKGILFVGSGVSGGEEGARYGPSLMPGGNKEAWPHIKTIFQGIAAKVGTGEPCCDWVGDEGAGHFVKMVHNGIEYGDMQLICEAYHLMKDVLGMAQDEMAQAFEDWNKTELDSFLIEITANILKFQDTDGKHLLPKIRDSAGQKGTGKWTAISALEYGVPVTLIGEAVFARCLSSLKDERIQASKKLKGPQKFQFDGDKKSFLEDIRKALYASKIISYAQGFMLLRQAATEFGWTLNYGGIALMWRGGCIIRSVFLGKIKDAFDRNPELQNLLLDDFFKSAVENCQDSWRRAVSTGVQAGIPMPCFTTALSFYDGYRHEMLPASLIQAQRDYFGAHTYELLAKPGQFIHTNWTGHGGTVSSSSYNA,seq_4a06ce8022e67569,nadph +fold1_MD_idx000824,test,C[C@@H](N)C(=O)O,MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTFGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL,seq_eda42b06cdea5f27,dimethylglyoxal +fold1_WT_idx000825,test,O=C(O)C[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MAQADIALIGLAVMGQNLILNMNDHGFVVCAFNRTVSKVDDFLANEAKGTKVLGAHSLEEMVSKLKKPRRIILLVKAGQAVDNFIEKLVPLLDIGDIIIDGGNSEYRDTMRRCRDLKDKGILFVGSGVSGGEDGARYGPSLMPGGNKEAWPHIKAIFQGIAAKVGTGEPCCDWVGDDGAGHFVKMVHNGIEYGDMQLICEAYHLMKDVLGLGHKEMAKAFEEWNKTELDSFLIEITASILKFQDADGKHLLPKIRDSAGQKGTGKWTAISALEYGVPVTLIGEAVFARCLSSLKDERIQASKKLKGPQNIPFEGDKKSFLEDIRKALYASKIISYAQGFMLLRQAATEFGWTLNYGGIALMWRGGCIIRSVFLGKIKDAFDRNPGLQNLLLDDFFKSAVENCQDSWRRAISTGVQAGIPMPCFTTALSFYDGYRHAMLPANLIQAQRDYFGAHTYELLAKPGQFIHTNWTGHGGSVSSSSYNA,seq_34cf0b2e9f223357,nadp+ +fold1_WT_idx000827,test,O=C(O)C[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MSMDVGVVGLGVMGANLALNIAEKGFKVAVFNRTYSKSEEFMKANASAPFAGNLKAFETMEAFAASLKKPRKALILVQAGAATDSTTEQLKKVFEKGDILVDTGNAHFKDQGRRAQQLEAAGLRFLGMGISGGEEGARKGPAFFPGGTLSVWEEIRPIVEAAAAKADDGRPCVTMNGSGGAGSCVKMYHNSGEYAILQIWGEVFDILRAMGLNNDEVAAVLEDWKSKNFLKSYMLDISIAAARAKDKDGSYLTEHVMDRIGSKGTGLWSAQEALEIGVPAPSLNMAVVSRQFTMYKTERQANASNAPGITQSPGYTLKNKSPSGPEIKQLYDSVCIAIISCYAQMFQCLREMDKVHNFGLNLPATIATFRAGCILQGYLLKPMTEAFEKNPNISNLMCAFQTEIRAGLQNYRDMVALITSKLEVSIPVLSASLNYVTAMFTPTLKYGQLVSLQRDVFGRHGYERVDKDGRESFQWPELQ,seq_974a7fee076eaab2,nad+ +fold1_MD_idx000827,test,NCCc1c[nH]c2ccc(O)cc12,MTDLEKPNLAGHMFDVGLIGGGISGLAAAKLLSEYKINVLVLEARDRVGGRTYTVRNEHVKWVDVGGAYVGPTQNRILRLSKELGIETYKVNVNERLVQYVKGKTYPFRGAFPPVWNPLAYLDYNNLWRTMDEMGKEIPVDAPWQARHAQEWDKMTMKDLIDKICWTKTAREFAYLFVNINVTSEPHEVSALWFLWYVRQCGGTARIFSVTNGGQERKFVGGSGQVSEQIMGLLGDKVKLSSPVTYIDQTDDNIIVETLNHEHYECKYVISAIPPILTAKIHFKPELPPERNQLIQRLPMGAVIKCMVYYKEAFWKKKDYCGCMIIEDEEAPIAITLDDTKPDGSLPAIMGFILARKADRQAKLHKDIRKRKICELYAKVLGSQEALYPVHYEEKNWCEEQFSGGCYTAYFPPGIMTQYGRVIRQPVGRIYFAGTETATQWSGYMEGAVEAGERAAREVLNALGKVAKKDIWVEEPESKDVPAIEITHTFLERNLPSVPGLLKITGVSTSVALLCFVLYKIKKLPC,seq_627dfe9c89c3347c,nad+ +fold1_MD_idx000830,test,NCCc1ccccc1,MTDLEKPNLAGHMFDVGLIGGGISGLAAAKLLSEYKINVLVLEARDRVGGRTYTVRNEHVKWVDVGGAYVGPTQNRILRLSKELGIETYKVNVNERLVQYVKGKTYPFRGAFPPVWNPLAYLDYNNLWRTMDEMGKEIPVDAPWQARHAQEWDKMTMKDLIDKICWTKTAREFAYLFVNINVTSEPHEVSALWFLWYVRQCGGTARIFSVTNGGQERKFVGGSGQVSEQIMGLLGDKVKLSSPVTYIDQTDDNIIVETLNHEHYECKYVISAIPPILTAKIHFKPELPPERNQLIQRLPMGAVIKCMVYYKEAFWKKKDYCGCMIIEDEEAPIAITLDDTKPDGSLPAIMGFILARKADRQAKLHKDIRKRKICELYAKVLGSQEALYPVHYEEKNWCEEQYSGGCFTAYFPPGIMTQYGRVIRQPVGRIYFAGTETATQWSGYMEGAVEAGERAAREVLNALGKVAKKDIWVEEPESKDVPAIEITHTFLERNLPSVPGLLKITGVSTSVALLCFVLYKIKKLPC,seq_6bc75aa33c6a31ed,d-xylose +fold1_MD_idx000831,test,NCCc1ccc(O)cc1,MTDLEKPNLAGHMFDVGLIGGGISGLAAAKLLSEYKINVLVLEARDRVGGRTYTVRNEHVKWVDVGGAYVGPTQNRILRLSKELGIETYKVNVNERLVQYVKGKTYPFRGAFPPVWNPLAYLDYNNLWRTMDEMGKEIPVDAPWQARHAQEWDKMTMKDLIDKICWTKTAREFAYLFVNINVTSEPHEVSALWFLWYVRQCGGTARIFSVTNGGQERKFVGGSGQVSEQIMGLLGDKVKLSSPVTYIDQTDDNIIVETLNHEHYECKYVISAIPPILTAKIHFKPELPPERNQLIQRLPMGAVIKCMVYYKEAFWKKKDYCGCMIIEDEEAPIAITLDDTKPDGSLPAIMGFILARKADRQAKLHKDIRKRKICELYAKVLGSQEALYPVHYEEKNWCEEQASGGCYTAYFPPGIMTQYGRVIRQPVGRIYFAGTETATQWSGYMEGAVEAGERAAREVLNALGKVAKKDIWVEEPESKDVPAIEITHTFLERNLPSVPGLLKITGVSTSVALLCFVLYKIKKLPC,seq_d5faca06bb64386a,nadp+ +fold1_WT_idx000844,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSEGPVKFEKNTVISVFGASGDLAKKKTFPALFGLFREGYLDPSTKIFGYARSKLSMEEDLKSRVLPHLKKPHGEADDSKVEQFFKMVSYISGNYDTDEGFDELRTQIEKFEKSANVDVPHRLFYLALPPSVFLTVAKQIKSRVYAENGITRVIVEKPFGHDLASARELQKNLGPLFKEEELYRIDHYLGKELVKNLLVLRFGNQFLNASWNRDNIQSVQISFKERFGTEGRGGYFDSIGIIRDVMQNHLLQIMTLLTMERPVSFDPESIRDEKVKVLKAVAPIDTDDVLLGQYGKSEDGSKPAYVDDDTVDKDSKCVTFAAMTFNIENERWEGVPIMMRAGKALNESKVEIRLQYKAVASGVFKDIPNNELVIRVQPDAAVYLKFNAKTPGLSNATQVTDLNLTYASRYQDFWIPEAYEVLIRDALLGDHSNFVRDDELDISWGIFTPLLKHIERPDGPTPEIYPYGSRGPKGLKEYMQKHKYVMPEKHPYAWPVTKPEDTKDN,seq_11f0f1251947c82f,d-ribose +fold1_WT_idx000856,test,CC(=O)C(C)=O,MDPKYQRVELNDGHFMPVLGFGTYAPPEVPRNRAVEVTKLAIEAGFRHIDSAYLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCTFFQPQMVQPALESSLKKLQLDYVDLYLLHFPMALKPGETPLPKDENGKVIFDTVDLSATWEVMEKCKDAGLAKSIGVSNFNCRQLEMILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSKDIVLVAHSALGTQRHKLWVDPNSPVLLEDPVLCALAKKHKQTPALIALRYQLQRGVVVLAKSYNEQRIRENIQVFEFQLTSEDMKVLDGLNRNYRYVVMDFLMDHPDYPFSDEY,seq_112e3348a1c0407a,nadph +fold1_MD_idx000861,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPGRKSIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNSHSYCFEILERR,seq_d92660ec9e0a6e56,nadph +fold1_MD_idx000863,test,N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2,MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPGRKNIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNAHSYCFEILERR,seq_7554da2b38e2179d,nadph +fold1_WT_idx000863,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSSKLHCVKLNDGHFIPALGFGTYKPKEVPKSKSLEAAHLAIDVGYRHIDTASAYQVEEEIGQAIQSKIKAGVVKREDMFITTKLWCSCFRTEMVRPALEKSLKNLQLDYVDLFLIHYPVPIKSSVDESPLDEKGKFLLDTVDFCDTWEMLEKCKDAGLVKSIGVSNFNHKQLERLLNKPGLKYKPVCNQVECHLYLNQSKLLDYCKSKDIVLVAYGALGTQRYKEWVDQNSPVLLDDPILCDVAKKNKRSPALIALRYLFQRGVVPLAQSFKENEMRENLQVFEFQLSPEDMKTLDGLNKNFRYLSAEFLADHPEYPFSEEY,seq_7387819660421880,nadph +fold1_MD_idx000867,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPGRKNIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNTHSYCFEILERR,seq_fefa46e9f5bc3d11,nadph +fold1_MD_idx000876,test,N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2,MNQQKSLTLIVALTTSYGIGRSNSLPWKLKKEISYFQRVTSFVPTFDSFESMNVVLMGRKTWESIPLQFRPLKGRINVVITRNESLDLGNGIHSAKSLDHALELLYRTYGSESSVQINRIFVIGGAQLYKAAMDHPKLDRIMATIIYKDIHCDVFFPLKFRDKEWSSVWKKEKHSDLESWVGTKVPHGKINEDGFDYEFEMWTRDL,seq_2533c9bcd75da2f9,nadph +fold1_MD_idx000880,test,CN(C)CC(=O)O,MASTPRIVIIGAGIVGTNLADELVTRGWNNITVLDQGPLNMPGGSTSHAPGLVFQTNPSKTMASFAKYTVEKLLSLTEDGVSCFNQVGGLEVATTETRLADLKRKLGYAAAWGIEGRLLSPAECQELYPLLDGENILGGLHVPSDGLASAARAVQLLIKRTESAGVTYRGSTTVTGIEQSGGRVTGVQTADGVIPADIVVSCAGFWGAKIGAMIGMAVPLLPLAQQYVKTTPVPAQQGRNDQPNGARLPILRHQDQDLYYREHGDRYGIGSYAHRPMPVDVDTLGAYAPETVSEHHMPSRLDFTLEDFLPAWEATKQLLPALADSEIEDGFNGIFSFTPDGGPLLGESKELDGFYVAEAVWVTHSAGVAKAMAELLTTGRSETDLGECDITRFEDVQLTPEYVSETSQQNFVEIYDVLHPLQPRLSPRNLRVSPFHARHKELGAFFLEAGGWERPYWFEANAALLKEMPAEWLPPARDAWSGMFSSPIAAAEAWKTRTAVAMYDMTPLKRLEVSGPGALKLLQELTTADLAKKPGAVTYTLLLDHAGGVRSDITVARLSEDTFQLGANGNIDTAYFERAARHQTQSGSATDWVQVRDTTGGTCCIGLWGPLARDLVSKVSDDDFTNDGLKYFRAKNVVIGGIPVTAMRLSYVGELGWELYTSADNGQRLWDALWQAGQPFGVIAAGRAAFSSLRLEKGYRSWGTDMTTEHDPFEAGLGFAVKMAKESFIGKGALEGRTEEASARRLRCLTIDDGRSIVLGKEPVFYKEQAVGYVTSAAYGYTVAKPIAYSYLPGTVSVGDSVDIEYFGRRITATVTEDPLYDPKMTRLRG,seq_cff35a90e412e507,nadph +fold1_WT_idx000887,test,C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12,MNSKQQTVRLSDGHFIPVLGFGTYAPREVPKSKALEATKIAIDAGFRHIDSAAVYQNEKEVGLAIRSKIADGTVKREDIFYTSKVWCTFNHPERVQVCLEQSLKQLQLEYVDLYLIHFPMALKPEEDLKAKDENEKLLFDVVDICDTWKAMEKCKDAGLAKSIGVSNFNRRQLEKILNKPGLKHRPVCNQVECHPYLNQRKLLDFCKSKDIVLVAYSALGSHRETRCVDKSLPVLLADPVLCAIAKKYNWTPALIALRYQLERGVVVLAKSFTEKRIKENMQVFEFQLTSEDMKVLDGLNKNIRYMSGSRFQGHPDFPFLDEY,seq_9beffca0770cef69,nadph +fold1_MD_idx000887,test,[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+3],STPAITLENPDIKYPLRLIDKEVVNHDTRRFRFALPSPEHILGLPVGQEIYLSARIDGNLVIRPYTPVSSDDDKGFVDLVIKVYFKDTHPKFPAGGKMSQYLESMKIGDTIEFRGPNGLLVYQGKGKFAIRPDKKSSPVIKTVKSVGMIAGGTGITPMLQVIRAIMKDPDDHTVCHLLFANQTEKDILLRPELEELRNEHSARFKLWYTVDRAPEAWDYSQGFVNEEMIRDHLPPPEEEPLVLMCGPPPMIQYACLPNLERVGHPKERCFAF,seq_80288fc9ed1c9769,nadph +fold1_MD_idx000891,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,STPAITLENPDIKYPLRLIDKEVVNHDTRRFRFALPSPEHILGLPVGQHIYLSARIDGNLVIAPYTPVSSDDDKGFVDLVIKVYFKDTHPKFPAGGKMSQYLESMKIGDTIEFRGPNGLLVYQGKGKFAIRPDKKSSPVIKTVKSVGMIAGGTGITPMLQVIRAIMKDPDDHTVCHLLFANQTEKDILLRPELEELRNEHSARFKLWYTVDRAPEAWDYSQGFVNEEMIRDHLPPPEEEPLVLMCGPPPMIQYACLPNLERVGHPKERCFAF,seq_212ec042baece411,nadph +fold1_WT_idx000893,test,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O,MNSKQQTVRLSDGHFIPVLGFGTYAPREVPKSKALEATKIAIDAGFRHIDSAAVYQNEKEVGLAIRSKIADGTVKREDIFYTSKVWCTFNHPERVQVCLEQSLKQLQLEYVDLYLIHFPMALKPEEDLKAKDENEKLLFDVVDICDTWKAMEKCKDAGLAKSIGVSNFNRRQLEKILNKPGLKHRPVCNQVECHPYLNQRKLLDFCKSKDIVLVAYSALGSHRETRCVDKSLPVLLADPVLCAIAKKYNWTPALIALRYQLERGVVVLAKSFTEKRIKENMQVFEFQLTSEDMKVLDGLNKNIRYMSGSRFQGHPDFPFLDEY,seq_9beffca0770cef69,nadph +fold1_WT_idx000895,test,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,MDSKHQCVKLNDGHFMPVLGFGTYAPPEVPRSKALEVTKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSTFHRPELVRPALENSLKKAQLDYVDLYLIHSPMSLKPGEELSPTDENGKVIFDIVDLCTTWEAMEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNRSKLLDFCKSKDIVLVAYSALGSQRDKRWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTAEDMKAIDGLDRNLHYFNSDSFASHPNYPYSDEY,seq_b2bd51a004a23e53,nadph +fold1_WT_idx000901,test,OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,MAPLKLNSRNLSQIAAAGGALVKIPTYQRGRAVKEGIVHIGVGGFHRAHLAVYIDQLMQKHGVNDYAICGVGLQPFDSAMRDALASQDHLYTLIERSAKGSFAHVIGSINSYLFAPDNREAVIAKMAHPDTKIVSLTITESGYYYNENTHELQSEHPDIQFDLDPANEKAPRTTFGFLYAGLTRRYQQGLKPFTVMSCDNMQKNGSITRHMLESFARLRNPEVAEWIAEEGAFPNAMVDRITPQTSETDKTALAEKFGIVDSWPVVTEPFTQWVIEDQFSDGRPPFEKVGVQVVKDVHAVEQFEKHKLRLLNGSHSALGYPGQLAGFQYVHEVMANPLFRKFVWQMMQEEVKPLLPEIPGVDIDEYCNTLIERFTNPTIMDQLPRICLNASGKIPQFIMPSIAEAIWETGPFRRLCFVAAAWFHYIKGVDDRGKPFEVVDPMREELQAKARAGGNDPSELLSIKSLFGDDLRNDERFLREITTAMNDIARDGIMKTLPKYIN,seq_5d5d4ab60198ecc5,nadph +fold1_MD_idx000903,test,O=C1C(=O)c2ccccc2-c2ccccc21,MATGQKLMRAVRVFEFGGPEVLKLRSDIAVPIPKDHQVLIKVHACGVNPVETYIRSGTASRKPLLPYTPGSDVAGVIEAVGDNASAFKKGDRVFTSSTISGGYAEYALAADHTVYKLPEKLDFKQGAAIGIPYFTAYRALIHSACVKAGESVLVHGASGGVGLAACQIARAYGLKILGTAGTEEGQKIVLQNGAHEVFNHREVNYIDKIKKYVGEKGIDIIIEMLANVNLSKDLSLLSHGGRVIVVGSRGTIEINPRDTMAKESSIIGVTLFSSTKEEFQQYAAALQAGMEIGWLKPVIGSQYPLEKVAEAHENIIHGSGATGKMILLL,seq_5826c308e1d9020f,nadph +fold1_WT_idx000909,test,OC1OC[C@@H](O)[C@@H](O)[C@H]1O,MSSGRTVTLNTGYKIPQIGYGTWQAAPGEVGAGVFEALKVGYRHLDLAKVYGNQKEVGEGIKKALAEVPGLKREDIFITSKLWNNSHKPEDVEPALDDTLAELGLDYLDLYLIHWPVAFAPGADLFPKSEDGSEVQLNQNVSIVQTWKAMTELPKSKVRSVGVSNFTIEHLDAVIEATGVVPAVNQIERHPRLPNQPLIDYCAKKGIIITAYSAFGNNTKGLPLLVSSDEVKAVADNLSKKQGKTVTPAQVILAWSQIGGHTVIPKSVTKARIAENFQEVELDDEAIAALNKLGEKPQRFNIPYTYKPRWNINLFNTEEEKAAAHTAVIKL,seq_cf6fbd7b1749c690,nadph +fold1_WT_idx000916,test,O=C([O-])C[C@H](O)C(=O)[O-],MGLSTVYSPAGPRLVPAPLGRCRSAQPRRPRRAPLATVRCSVDATKQAQDGVATAVATEAPASRKECFGVFCTTYDLKAEDKTKSWRKLVNVAVSGAAGMISNHLLFKLASGEVFGQDQPIALKLLGSERSFQALEGVAMELEDSLYPLLREVSIGIDPYVVFQDVDWALLIGAKPRGPGMERAALLDINGQIFADQGKALNAVASRNDEVLVVGNPCNTNALICLKNAPNIPAKNFHALTRLDENRAKCQLALKAGVFYDKVSNVTIWGNHSTTQVPDFLNAKIDGRPVKEVIKDTKWLEEEFTLTVQKRGGVLIQKWGRSSAASTAVSIVDAIRSLVTPTPEGDWFSTGVYTTGNPYGIAEDIVFSMPCRSKGDGDYELASDVLMDDFLWERIKKSEAELLAEKKCVAHLTGEGNAFCDLPEDTMLPGEV,seq_5c080eb1e7732ab6,nadph +fold1_WT_idx000922,test,[Mg+2],MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKEAIAEKRASWRKATENGFKVGTYEELIPQADLVINLTPDKQHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG,seq_b11eb93d37392ca7,nadph +fold1_WT_idx000925,test,CC(=O)C(=O)[O-],MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKEAIAEKRASWRKATENGFKVGTYEELIPQADLVINLTPDKQHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG,seq_b11eb93d37392ca7,nadph +fold1_MD_idx000935,test,O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1,MLEQPYLDLAKKVLDEGHFKPDQTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV,seq_d385a1b49b0dc77c,nadph +fold1_WT_idx000938,test,O=C(O)C(=O)COP(=O)(O)O,MAKVSLEKDKIKFLLVEGVHQKALESLRAAGYTNIEFHKGALDDEQLKESIRDAHFIGLRSRTHLTEDVINAAEKLVAIGCFCIGTNQVDLDAAAKRGIPVFNAPFSNTRSVAELVIGELLLLLRGVPEANAKAHRGVWNKLAAGSFEARGKKLGIIGYGHIGTQLGILAESLGMYVYFYDIENKLPLGNATQVQHLSDLLNMSDVVSLHVPENPSTKNMMGAKEISLMKPGSLLINASRGTVVDIPALCDALASKHLAGAAIDVFPTEPATNSDPFTSPLCEFDNVLLTPHIGGSTQEAQENIGLEVAGKLIKYSDNGSTLSAVNFPEVSLPLHGGRRLMHIHENRPGVLTALNKIFAEQGVNIAAQYLQTSAQMGYVVIDIEADEDVAEKALQAMKAIPGTIRARLLY,seq_f8c3e6b7dcb3cb68,nadph +fold1_MD_idx000938,test,N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21,MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRDLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV,seq_45db598929480ea8,nadph +fold1_WT_idx000953,test,O=CCCC(=O)O,MPLVSLSFASSSSKAMALCSICPRIPLRFRPKPISPFLSKPQICLAYRVYSSLQSTTPSTRDELGTVSIGFLGMGIMGSPMAQNLIKAGCDVTVWNRTKSKCDPLVGLGAKYKSSPEEVTATCDLTFAMLADPESAIDVACGKNGAIFGISSGKGYVDVSTVDVASSILISKQIKDTGALFLEAPVSGSKKPAEDGQLIFLTAGDKPLYEKAAPFLDIMGKSKFYLGEVGNGAAMKLVVNMIMGSMMASFAEGILLSQKVGLDPNVLVEVVSQGAINAPMYSLKGPSMIKSVYPTAFPLKHQQKDMRLALGLAESVSQSTPIAAAANELYKVAKSYGLSDEDFSAVIEALKAAKSREA,seq_d4c8395d0bbab9cc,nadph +fold1_WT_idx000957,test,N.N.O=S(=O)(O)O,MADADLDKQVNTAGAWPIATGGYYSQHNSPLAQINKSNVKNVKAAWSFSTGVLNGHEGAPLVIGDMMYVHSAFPNNTYALNLNDPGKIVWQHKPKQDASTKAVMCCDVVDRGLAYGAGQIVKKQANGHLLALDAKTGKINWEVEVCDPKVGSTLTQAPFVAKDTVLMGCSGAELGVRGAVNAFDLKTGELKWRAFATGSDDSVRLAKDFNSANPHYGQFGLGTKTWEGDAWKIGGGTNWGWYAYDPKLNLFYYGSGNPAPWNETMRPGDNKWTMTIWGRDLDTGMAKWGYQKTPHDEWDFAGVNQMVLTDQPVNGKMTPLLSHIDRNGILYTLNRENGNLIVAEKVDPAVNVFKKVDLKTGTPVRDPEFATRMDHKGTNICPSAMGFHNQGVDSYDPESRTLYAGLNHICMDWEPFMLPYRAGQFFVGATLAMYPGPNGPTKKEMGQIRAFDLTTGKAKWTKWEKFAAWGGTLYTKGGLVWYATLDGYLKALDNKDGKELWNFKMPSGGIGSPMTYSFKGKQYIGSMYGVGGWPGVGLVFDLTDPSAGLGAVGAFRELQNHTQMGGGLMVFSL,seq_9dd8d0ac7809322a,nadph +fold1_MD_idx000957,test,[Mg+2],MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCNTLYQFYVNDGKLSLQLYQRSADIFLGVPFDIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV,seq_1a99834860590df9,nadph +fold1_MD_idx000960,test,N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21,MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIHDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV,seq_98a1fd7a2a50c872,nadph +fold1_WT_idx000963,test,O=O,MFLDTTPFRADEPYDVFIAGSGPIGATFAKLCVDANLRVCMVEIGAADSFTSKPMKGDPNAPRSVQFGPGQVPIPGYHKKNEIEYQKDIDRFVNVIKGALSTCSIPTSNNHIATLDPSVVSNSLDKPFISLGKNPAQNPFVNLGAEAVTRGVGGMSTHWTCATPEFFAPADFNAPHRERPKLSTDAAEDARIWKDLYAQAKEIIGTSTTEFDHSIRHNLVLRKYNDIFQKENVIREFSPLPLACHRLTDPDYVEWHATDRILEELFTDPVKRGRFTLLTNHRCTKLVFKHYRPGEENEVDYALVEDLLPHMQNPGNPASVKKIYARSYVVACGAVATAQVLANSHIPPDDVVIPFPGGEKGSGGGERDATIPTPLMPMLGKYITEQPMTFCQVVLDSSLMEVVRNPPWPGLDWWKEKVARHVEAFPNDPIPIPFRDPEPQVTIKFTEEHPWHVQIHRDAFSYGAVAENMDTRVIVDYRFFGYTEPQEANELVFQQHYRDAYDMPQPTFKFTMSQDDRARARRMMDDMCNIALKIGGYLPGSEPQFMTPGLALHLAGTTRCGLDTQKTVGNTHCKVHNFNNLYVGGNGVIETGFAANPTLTSICYAIRASNDIIAKFGRHRG,seq_127c07bcd2b3e3f6,4-oxonon-2-enal +fold1_WT_idx000964,test,OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,MFLDTTPFRADEPYDVFIAGSGPIGATFAKLCVDANLRVCMVEIGAADSFTSKPMKGDPNAPRSVQFGPGQVPIPGYHKKNEIEYQKDIDRFVNVIKGALSTCSIPTSNNHIATLDPSVVSNSLDKPFISLGKNPAQNPFVNLGAEAVTRGVGGMSTHWTCATPEFFAPADFNAPHRERPKLSTDAAEDARIWKDLYAQAKEIIGTSTTEFDHSIRHNLVLRKYNDIFQKENVIREFSPLPLACHRLTDPDYVEWHATDRILEELFTDPVKRGRFTLLTNHRCTKLVFKHYRPGEENEVDYALVEDLLPHMQNPGNPASVKKIYARSYVVACGAVATAQVLANSHIPPDDVVIPFPGGEKGSGGGERDATIPTPLMPMLGKYITEQPMTFCQVVLDSSLMEVVRNPPWPGLDWWKEKVARHVEAFPNDPIPIPFRDPEPQVTIKFTEEHPWHVQIHRDAFSYGAVAENMDTRVIVDYRFFGYTEPQEANELVFQQHYRDAYDMPQPTFKFTMSQDDRARARRMMDDMCNIALKIGGYLPGSEPQFMTPGLALHLAGTTRCGLDTQKTVGNTHCKVHNFNNLYVGGNGVIETGFAANPTLTSICYAIRASNDIIAKFGRHRG,seq_127c07bcd2b3e3f6,4-oxonon-2-enal +fold1_WT_idx000966,test,OCC1(O)OC[C@H](O)[C@@H](O)[C@@H]1O,MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ,seq_3898336aab26c3bd,menadione +fold1_WT_idx000983,test,C=CCc1ccc(O)c(OC)c1,MSKTQEFRPLTLPPKLSLSDFNEFIQDIIRIVGSENVEVISSKDQIVDGSYMKPTHTHDPHHVMDQDYFLASAIVAPRNVADVQSIVGLANKFSFPLWPISIGRNSGYGGAAPRVSGSVVLDMGKNMNRVLEVNVEGAYCVVEPGVTYHDLHNYLEANNLRDKLWLDVPDLGGGSVLGNAVERGVGYTPYGDHWMMHSGMEVVLANGELLRTGMGALPDPKRPETMGLKPEDQPWSKIAHLFPYGFGPYIDGLFSQSNMGIVTKIGIWLMPNPRGYQSYLITLPKDGDLKQAVDIIRPLRLGMALQNVPTIRHILLDAAVLGDKRSYSSRTEPLSDEELDKIAKQLNLGRWNFYGALYGPEPIRRVLWETIKDAFSAIPGVKFYFPEDTPENSVLRVRDKTMQGIPTYDELKWIDWLPNGAHLFFSPIAKVSGEDAMMQYAVTKKRCQEAGLDFIGTFTVGMREMHHIVCIVFNKKDLIQKRKVQWLMRTLIDDCAANGWGEYRTHLAFMDQIMETYNWNNSSFLRFNEVLKNAVDPNGIIAPGKSGVWPSQYSHVTWKL,seq_47aece6eef1af13f,menadione +fold1_MD_idx000990,test,N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21,MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAM,seq_12d51411c8665a38,menadione +fold1_WT_idx000990,test,OCc1cccc(F)c1,MSFGALRQLLLIACLALPSLAATNLPTADFDYVVVGAGNAGNVVAARLTEDPDVSVLVLEAGVSDENVLGAEAPLLAPGLVPNSIFDWNYTTTAQAGYNGRSIAYPRGRMLGGSSSVHYMVMMRGSTEDFDRYAAVTGDEGWNWDNIQQFVRKNEMVVPPADNHNTSGEFIPAVHGTNGSVSISLPGFPTPLDDRVLATTQEQSEEFFFNPDMGTGHPLGISWSIASVGNGQRSSSSTAYLRPAQSRPNLSVLINAQVTKLVNSGTTNGLPAFRCVEYAEQEGAPTTTVCAKKEVVLSAGSVGTPILLQLSGIGDENDLSSVGIDTIVNNPSVGRNLSDHLLLPAAFFVNSNQTFDNIFRDSSEFNVDLDQWTNTRTGPLTALIANHLAWLRLPSNSSIFQTFPDPAAGPNSAHWETIFSNQWFHPAIPRPDTGSFMSVTNALISPVARGDIKLATSNPFDKPLINPQYLSTEFDIFTMIQAVKSNLRFLSGQAWADFVIRPFDPRLRDPTDDAAIESYIRDNANTIFHPVGTASMSPRGASWGVVDPDLKVKGVDGLRIVDGSILPFAPNAHTQGPIYLVGKQGADLIKADQ,seq_1b50669e2732c1cb,menadione +fold1_MD_idx000995,test,N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21,MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAW,seq_5abb48f3ec72e03a,menadione +fold1_MD_idx001003,test,N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2,MLKREMNIADYDAELWQAMEQEKVRQEEHIELIASENYTSPRVMQAQGSQLTNKFAEGYPGKRYYGGCEYVDIVEQLAIDRAKELFGADYANVQPHSGSQANFAVYTALLEPGDTVLGMNLAHGGHLTHGSPVNFSGKLYNIVPYGIDATGHIDYADLEKQAKEHKPKMIIGGFSAYSGVVDWAKMREIADSIGAYLFVDMAHVAGLVAAGVYPNPVPHAHVVTTTTHKTLAGPRGGLILAKGGSEELYKKLNSAVFPGGQGGPLMHVIAGKAVALKEAMEPEFKTYQQQVAKNAKAMVEVFLERGYKVVSGGTDNHLFLVDLVDKNLTGKEADAALGRANITVNKNSVPNDPKSPFVTSGIRVGTPAITRRGFKEAEAKELAGWMCDVLDSINDEAVIERIKGKVLDICARYPVYA,seq_8371e1b1a93c737c,menadione +fold1_WT_idx001003,test,O=O,MSQNLFNVEDYRKLRQKRLPKMVYDYLEGGAEDEYGVKHNRDVFQQWRFKPKRLVDVSRRSLQAEVLGKRQSMPLLIGPTGLNGALWPKGDLALARAATKAGIPFVLSTASNMSIEDLARQCDGDLWFQLYVIHREIAQGMVLKALHTGYTTLVLTTDVAVNGYRERDLHNRFKIPMSYSAKVVLDGCLHPRWSLDFVRHGMPQLANFVSSQTSSLEMQAALMSRQMDASFNWEALRWLRDLWPHKLLVKGLLSAEDADRCIAEGADGVILSNHGGRQLDCAISPMEVLAQSVAKTGKPVLIDSGFRRGSDIVKALALGAEAVLLGRATLYGLAARGETGVDEVLTLLKADIDRTLAQIGCPDITSLSPDYLQNEGVTNTAPVDHLIGKGTHA,seq_78e02ddde56b7192,menadione +fold1_MD_idx001015,test,O=C(O)CCC(=O)C(=O)O,MTVNPITHYIGSFIDEFALSGITDAVVCPGSRSTPLAVLCAAHPDISVHVQIDERSAGFFALGLAKAKQRPVLLICTSGTAAANFYPAVVEAHYSRVPIIVLTADRPHELREVGAPQAINQHFLFGNFVKFFTDSALPEESPQMLRYIRTLASRAAGEAQKRPMGPVHVNVPLREPLMPDLSDEPFGRMRTGRHVSVKTGTQSVDRESLSDVAEMLAEAEKGMIVCGELHSDADKENIIALSKALQYPILADPLSNLRNGVHDKSTVIDAYDSFLKDDELKRKLRPDVVIRFGPMPVSKPVFLWLKDDPTIQQIVIDEDGGWRDPTQASAHMIHCNASVFAEEIMAGLTAATRSSEWLEKWQFVNGRFREHLQTISSEDVSFEGNLYRILQHLVPENSSLFVGNSMPIADVDTFFEKQDRPFRIYSNRGANGIDGVVSSAMGVCEGTKAPVTLVIGDLSFYHDLNGLLAAKKLGIPLTVILVNNDGGGIFSFLPQASEKTHFEDLFGTPTGLDFKHAAALYGGTYSCPASWDEFKTAYAPQADKPGLHLIEIKTDRQSRVQLHRDMLNEAVREVKKQWEL,seq_c2c565b17a547829,4-benzoylpyridine +fold1_WT_idx001020,test,COc1cccc(OC)c1O,MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDPHK,seq_d4ec02f77a900bb9,p-nitrobenzaldehyde +fold1_MD_idx001020,test,O=C(O)CCC(=O)C(=O)O,MTVNPITHYIGSFIDEFALSGITDAVVCPGSRSTPLAVLCAAHPDISVHVQIDERSAGFFALGLAKAKQRPVLLICTSGTAAANFYPAVVEAHYSRVPIIVLTADRPHELREVGAPQAINQHFLFGNFVKFFTDSALPEESPQMLRYIRTLASRAAGEAQKRPMGPVHVNVPLREPLMPDLSDEPFGRMRTGRHVSVKTGTQSVDRESLSDVAEMLAEAEKGMIVCGELHSDADKENIIALSKALQYPILADPLSNLRNGVHDKSTVIDAYDSFLKDDELKRKLRPDVVIRFGPMPVSKPVFLWLKDDPTIQQIVIDEDGGWRDPTQASAHMIHCNASVFAEEIMAGLTAATRSSEWLEKWQFVNGRFREHLQTISSEDVSFEGNLYRILQHLVPENSSLFVGNSMPIRDVDTFFEKQDRPFRIYSNRGANGIDGVVSSAMGVCEGTKAPVTLVIGDLSFYHDLNGLLAAKKLGIPLTVILVNNDGGGIFSFAPQASEKTHFEDLFGTPTGLDFKHAAALYGGTYSCPASWDEFKTAYAPQADKPGLHLIEIKTDRQSRVQLHRDMLNEAVREVKKQWEL,seq_a57cd17c297b4ce8,p-nitrobenzaldehyde +fold1_MD_idx001024,test,N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1O,MLNNAMSVVILAAGKGTRMYSDLPAVLHTLAGKAMVQHVIDAANELGAAHVHLVYGHGGDLLKQALKDDNLNWVLQAEQLGTGHAMQQAAPFFADDEDILMLYGDVPLISVETLQRLRDAKPQGGIGLLTVKLDDPTGYGRITRENGKVTGIVEHKDATDEQRQIQEINTGILIANGADMKRWLAKLTNNNAQGEYYITDIIALAYQEGREIVAVHPQRLSEVEGVNNRLQLSRLERVYQSEQAEKLLLAGVMLRDPARFDLRGTLTHGRDVEIDTNVIIEGNVTLGHRVKIGTGCVIKNSVIGDDCEISPYTVVEDANLAAACTIGPFARLRPGAELLEGAHVGNFVEMKKARLGKGSKAGHLTYLGDAEIGDNVNIGAGTITCNYDGANKFKTIIGDDVFVGSDTQLVAPVTVGKGATIAAGTTVTRNVGENALAISRVPQTQKEGWRRPVKKK,seq_e8f48a8d9f3b47d8,menadione +fold1_WT_idx001034,test,COc1cccc(OC)c1O,MDRRGFNRRVLLGGAAAATSLSIAPEVAGAAPAAKGITARTAPAGGEVRHLKMYAEKLADGQMGYGFEKGKASVPGPLIEVNEGDTLHIEFTNTMDVRASLHVHGLDYEISSDGTAMNKSDVEPGGTRTYTWRTHKPGRRDDGTWRPGSAGYWHYHDHVVGTEHGTGGIRNGLYGPVIVRRKGDVLPDATHTIVFNDMTINNRKPHTGPDFEATVGDRVEIVMITHGEYYHTFHMHGHRWADNRTGILTGPDDPSRVIDNKITGPADSFGFQIIAGEGVGAGAWMYHCHVQSHSDMGMVGLFLVKKPDGTIPGYEPHEHGGATAKSGESGEPTGGAAAHEHEH,seq_ba92f1c57620ba15,menadione +fold1_MD_idx001044,test,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MGLRTAKKRGLGGGGKWKREEGGGTRGRREVRPACFLQSGGRGDPGDVGGPAGNPGCSPHPRAATRPPPLPAHTPAHTPEWCGAASAEAAEPRRAGPHLCIPAPGLTKTPILEKVPRKMAAKTPSSEESGLPKLPVPPLQQTLATYLQCMRHLVSEEQFRKSQAIVQQFGAPGGLGETLQQKLLERQEKTANWVSEYWLNDMYLNNRLAPPVNSSPAVIFARQHFPGTDDQLRFAASLISGVLSYKALLDSHSIPTDCAKGQLSGQPLCMKQYYGLFSSYRLPGHTQDTLVAQNSSIMPEPEHVIVACCNQFFVLDVVINFRRLSEGDLFTQLRKIVKMASNEDERLPPIGLLTSDGRSEWAEARTVLVKDSTNRDSLDMIERCICLVCLDAPGGVELSDTHRALQLLHGGGYSKNGANRWYDKSLQFVVGRDGTCGVVCEHSPFDGIVLVQCTEHLLKHVTQSSRKLIRADSVSELPAPRRLRWKCSPEIQGHLASSAEKLQRIVKNLDFIVYKFDNYGKTFIKKQKCSPDAFIQVALQLAFYRLHRRLVPTYESASIRRFQEGRVDNIRSATPEALAFVRAVTDHKAAVPASEKLLLLKDAIRAQTAYTVMAITGMAIDNHLLALRELARAMCKELPEMFMDETYLMSNRFVLSTSQVPTTTEMFCCYGPVVPNGYGACYNPQPETILFCISSFHSCKETSSSKFAKAVEESLIDMRDLCSLLPPTESKPLATKEKATRPSQGHQP,seq_7a3e9f4141400f7c,menadiol +fold1_MD_idx001049,test,CC(=O)OP(=O)(O)O,MVTFLEKISERAKKLNKTIALPETEDIRTLQAAAKILERGIADIVLVGNEADIKALAGDLDLSKAKIVDPKTYEKKDEYINAFYELRKHKGITLENAAEIMSDYVYFAVMMAKLGEVDGVVSGAAHSSSDTLRPAVQIVKTAKGAALASAFFIISVPDCEYGSDGTFLFADSGMVEMPSVEDVANIAVISAKTFELLVQDVPKVAMLSYSTKGSAKSKLTEATIASTKLAQELAPDIAIDGELQVDAAIVPKVAASKAPGSPVAGKANVFIFPDLNCGNIAYKIAQRLAKAEAYGPITQGLAKPINDLSRGASDEDIVGAVAITCVQAAAQDK,seq_524f104a7fc45461,menadiol +fold1_WT_idx001050,test,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MGALDRRGFNRRVLLGGAAVATSLSLAPEARSDAGPAQAAPGGEVRRIKLYAERLADGQMGYGLEKGRATIPGPLIELNEGDTLHIEFENTMDVRASLHVHGLDYEVSSDGTTLNKSDVEPGGTRTYTWRTHAPGRRSDGTWRAGSAGYWHYHDHVVGTEHGTGGIRKGLYGPVIVRRKGDVLPDATHTIVFNDMLINNRPAHSGPNFEATVGDRVEFVMITHGEYYHTFHMHGHRWADNRTGMLTGPDDPSQVVDNKIVGPADSFGFQVIAGEGVGAGAWMYHCHVQSHSDMGMVGLFLVKKTDGTIPGYEPHEHSGQRAEHHH,seq_661717595b895236,daunorubicin +fold1_MD_idx001055,test,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS,MVTFLEKISERAKKLNKTIALPETEDIRTLQAAAKILERGIADIVLVGNEADIKALAGDLDLSKAKIVDPKTYEKKDEYINAFYELRKHKGITLENAAEIMSDYVYFAVMMAKLGEVDGVVSGAAHSSSDTLRPAVQIVKTAKGAALASAFFIISVPDCEYGSDGTFLFADSGMVEMPSVEDVANIAVISAKTFELLVQDVPKVAMLSYSTKGSAKSKLTEATIASTKLAQELAPDIAIDGELQVDAAIVPKVAASKAPGSPVAGKANVFIFPDLNCGNIAYKIAQRLAKAEAYGPITQGLAKPINDLSQGCSDEDIVGAVAITCVQAAAQDK,seq_fb79a78832e76567,daunorubicin +fold1_WT_idx001064,test,COc1ccccc1O,MFPGARILATLTLALHLLHGAHAAIGPAGNMYIVNEDVSPDGFARSAVVARSVPATDPTPATASIPGVLVQGNKGDNFQLNVVNQLSDTTMLKTTSIHWHGFFQAGSSWADGPAFVTQCPVASGDSFLYNFNVPDQAGTFWYHSHLSTQYCDGLRGPFVVYDPSDPHLSLYDIDNADTVITLEDWYHIVAPQNAAIPTPDSTLINGKGRYAGGPTSPLAIINVESNKRYRFRLVSMSCDPNFTFSIDGHSLLVIEADAVNIVPITVDSIQIFAGQRYSFVLTANQAVDNYWIRANPNLGSTGFVGGINSAILRYAGATEDDPTTTSSTSTPLLETNLVPLENPGAPGPPVPGGADININLAMAFDFTTFELTINGVPFLPPTAPVLLQILSGASTAASLLPSGSIYELEANKVVEISMPALAVGGPHPFHLHGHTFDVIRSAGSTTYNFDTPARRDVVNTGTGANDNVTIRFVTDNPGPWFLHCHIDWHLEIGLAVVFAEDVTSISAPPAAWDDLCPIYNALSDNDKGGIVPS,seq_c79e408db43602ba,4-benzoylpyridine +fold1_MD_idx001070,test,CC(N)Cc1c[nH]c2ccccc12,MSTPSVHCLKPSPLHLPSGIPGSPGRQRRHTLPANEFRCLTPEDAAGVFEIEREAFISVSGNCPLNLDEVQHFLTLCPELSLGWFVEGRLVAFIIGSLWDEERLTQESLALHRPRGHSAHLHALAVHRSFRQQGKGSVLLWRYLHHVGAQPAVRRAVLMCEDALVPFFQRFGFHPAGPCAIVVGSLTFTEMHCSLRGHAALRRNSDR,seq_a61b404c8b397ca0,nadph +fold1_MD_idx001075,test,OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,MATDRLTRVHELRERLDETLSANRNEILALLSRIEGKGKGILQHHQVIAEFEEIPEESRQKLTDGAFGEVLRSTQEAIVLPPWVALAVRPRPGVWEYLRVNVHALVVEVLQPAEYLRFKEELVDGSSNGNFVLELDFEPFTASFPRPTLNKSIGNGVQFLNRHLSAKLFHDKESLHPLLEFLRLHSVKGKTLMLNDRIQNPDALQHVLRKAEEYLGTVPPETPYSAFEHKFQEIGLERGWGDNAERVLESIQLLLDLLEAPDPCTLETFLGRIPMVFNVVILSPHGYFAQDNVLGYPDTGGQVVYILDQVRALENEMLHRIKQQGLDIVPRILIITRLLPDAVGTTCGQRLEKVFGTEHSHILRVPFRTENGIVRKWISRFEVWPYLETYTEDVAHELAKELQGKPDLIVGNYSDGNIVASLLAHKLGVTQCTIAHALEKTKYPESDIYWKKLEERYHFSCQFTADLFAMNHTDFIITSTFQEIAGSKDTVGQYESHTAFTLPGLYRVVHGIDVFDPKFNIVSPGADQTIYFPHTETSRRLTSFHTEIEELLYSSVENEEHICVLKDRSKPIIFTMARLDRVKNITGLVEWYGKNAKLRELVNLVVVAGDRRKESKDLEEKAEMKKMYSLIETYKLNGQFRWISSQMNRVRNGELYRVIADTKGAFVQPAVYEAFGLTVVEAMTCGLPTFATCNGGPAEIIVHGKSGFHIDPYHGDRAADLLVEFFEKVKVDPSHWDKISQAGLQRIEEKYTWQIYSQRLLTLTGVYGFWKHVSNLDRRESRRYLEMFYALKYRKLAESVPLAVE,seq_2588eb7bc5ee521b,nadp+ +fold1_MD_idx001079,test,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O,MKDTIVLYPNLGRGHLVSMVELGKLILTHHPSLSITILILTPPTTPSTTTTTLACDSNAQYIATVTATTPSITFHRVPLAALPFNTPFLPPHLLSLELTRHSTQNIAVALQTLAKASNLKAIVIAFMNFNDPKALTENLNNNVPTYFYYTSGASTLALLLYYPTIHPTLIEKKDTDQPLQIQIPGLSTITADDFPNECKDPLSYACQVFLQIAETMMGGAGIIVNTFEAIEEEAIRALSEDATVPPPLFCVGPVISAPYGEEDKGCLSWLNLQPSQSVVLLCFGSMGRFSRAQLKEIAIGLEKSEQRFLWVVRTELGGADDSAEELSLDELLPEGFLERTKEKGMVVRDWAPQAAILSHDSVGGFVTHCGWNSVLEAVCEGVPMVAWPLYAEQKMNRMVMVKEMKVALAVNENKDGFVSSTELGDRVRELMESDKGKEIRQRIFKMKMSAAEAMAEGGTSRASLDKLAKLWKQS,seq_e9b168235d87f1eb,sinapoyl aldehyde +fold1_WT_idx001086,test,COc1ccccc1O,MNTDRRTLLKLTAGLLLSPLARGQASFPEPPVLKSREGLLEVRLKAAPTPVTVAGREARLWTYGGSFPGPTLRVRPGDTVRLELENLLPESTNLHWHGLPISPKVDDPFLEIPPRETWSYVFTVPQDLAGTFWYHPHLHGRVAPQLFAGLAGAIVVESPVDGIPELREAEEHLLVLKDLELASGRPAAHTPMDWINGKEGNLLLVNGASRPTLRASKATLRLRLLNASNARYYRLQLEGHPLYLIASDGGFLEEPYEVPELLLAPGERAEVLVRFQKEGAFRLLALPYDRGVHMMGGMEHMGHGGMAMGTSQRPQTLLTLVAPPRPKPLPLPKALAKLPALSPNQARVTRRITFTEDMMAGRFFINGKTFDHRRVDFRGRVGDLEVWELENQGDMDHPFHLHTHPFQVLSVNGKAFPYRALKDVVNLKAKEVVRLLVPLKDLPGKTVFHCHIVEHEDRGMMGVLEVG,seq_9801682ac5a3d480,coniferaldehyde +fold1_WT_idx001092,test,COc1ccccc1O,MAKFQSLLTFITLSLVASVYASIGPVADLTISNGAVSPDGFSRQAILVNDVFPSPLITGNKGDRFQLNVIDNMTNHTMLKSTSIHWHGFFQHGTNWADGPAFVNQCPISTGHAFLYDFQVPDQAGTFWYHSHLSTQYCDGLRGPIVVYDPQDPHKSLYDVDDDSTVITLADWYHLAAKVGPAVPTADATLINGLGRSISTLNADLAVITVTKGKRYRFRLVSLSCDPNHTFSIDGHSLTVIEADSVNLKPQTVDSIQIFAAQRYSFVLNADQDVDNYWIRALPNSGTRNFDGGVNSAILRYDGAAPVEPTTTQTPSTQPLVESALTTLEGTAAPGNPTPGGVDLALNMAFGFAGGRFTINGASFTPPTVPVLLQILSGAQSAQDLLPSGSVYSLPANADIEISLPATSAAPGFPHPFHLHGHTFAVVRSAGSSTYNYANPVYRDVVSTGSPGDNVTIRFRTDNPGPWFLHCHIDFHLEAGFAVVMAEDIPDVAATNPVPQAWSDLCPTYDALSPDDQ,seq_5073d096b2f45ab8,nadph +fold1_WT_idx001096,test,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MQRRDFLKLTAAVGMASALPLWSRAVFAASRPALPIPSLLAADARNRIALRIQAGKTRFGALNATTWGYNGSLLGPALQLTQGKTVTVDITNQLAEETTLHRHGLEVPGEVDGGPQGVIAPGATRTVSFTPTQRAATCWFHPHQHGSTGRQVAMGLAGLVLIEDEESGRLLLPKQWGIDDVPVIVQDKKFTAAGEIDYQLDVMSAAVGWFGDTLLTNGALYPEHAAPRGWLRLRLLNGCNARSLNFATSDKRPLYVVASDGGLLAEPVKVDELPVLMGERFEVLVDTSDGKPFDLVTLPVSQMGMAVAPFDKPQPVLRVQPLVIPASGKLLDTLAALPALPSLTGLTQRQLQLSMDPMLDRMGLQALMEKYGDQAMAGMDHGMMGHGDMSDMGNMHHGDMSMNHGSGMEHGMSSGKGFDFHNANRINGKAFDMNEPMFAAARGQYERWVISGKGDMMLHPFHIHGTQFRILSENGKPPAAHRRGWKDTVRVEGDVSEVLVKFDHPAPKEFAYMAHCHLLEHEDTGMMLGFTV,seq_53a272abef2ad6ff,nadph +fold1_MD_idx001101,test,OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,MENGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYGEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMYEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGMSTVPEVIVARHCGLRVFGFSLITNAVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLPDKAS,seq_67a58d2fe5ec4952,nadph +fold1_WT_idx001104,test,[Cu+2],MTGITRRRLLSLGAGAAFLTAIRPFDSIAQDAHMGHGAASSATATAGRPLPLPPLIEPDASGVVKLKVQTGRHSFEEGSEAASAGINGAYLGPLVRLKNGETVTLSVENGMDEETTLHWHGLFVPSVLDGGPHNLIEAGAEWKPKVTVNQPASFNWFHPHLHGNTARQAHMGIAGLMVVTDGKDAERGLPEDYGVDDIPLVLQDRRVIEGDKVYQPDIMDLMHGFRGDKLIVNGVVSPEARVPVSIVRLRILNGANARNFHVRLSDNRPLLVIASDGGFIGKPEAVERLTISPGERYEVLVDFSKGEAADLLTYGDDSGGDDLHLMRFVVDSTLRGKITAVPDRLDGPDAADEKLSVKRRSFFFDERMAENMKLMMAKPPVDPHAGHNMGNMDMSSMSGAMDHDMHGARTSADAGPALEALTSGVEMAIAGKPFDMDRIDVEAKLGSWEIWDLTTKEMPHPFHIHGASFRILSLNGKAPPAHQSGWKDTALINGKAEILVHFDREGAKSHPFMFHCHVLEHEDVGMMAQFVTV,seq_74161baf5c307262,d-glucuronate +fold1_MD_idx001111,test,OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,MENGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYGEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMYEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGASTVPEVIVARHCGLRVFGFSLITNKVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLPDKAS,seq_1ee0efa28db60bd6,glyceraldehyde +fold1_WT_idx001114,test,COc1cccc(OC)c1O,MPDIFQQEARGWLRCGAPPFAGAVAGLTTKHGGESKGPFASLNMGLHVGDDRTDVVNNRRRLAEWLAFPLERWVCCEQVHGADIQKVTKSDRGNGAQDFATAVLGVDGLYTDEAGVLLALCFADCVPIYFVAPSAGLVGLAHAGWRGTAGGIAGHMVRLWQTREHIAPSDIYVAIGPAIGPCCYTVDDRVVDSLRPTLPPESPLPWRETSPGQYALDLKEANRLQLLAAGVPNSHIYVSERCTSCEEALFFSHRRDRGTTGRMLAFIGRREEWT,seq_76721cb176f2a6c7,glyceraldehyde +fold1_WT_idx001124,test,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MPDIFQQEARGWLRCGAPPFAGAVAGLTTKHGGESKGPFASLNMGLHVGDDRTVVVANRGRLAQWLSFPLERWVCCEQVHGADIRKVTKNERGNGAQDFATAVPGVDGLYTDEAEVLLALCFADCVPIYFVAPSAGLVGLAHAGWRGTAGGIAGHMVRLWQTREHIAPSDIYVAIGPAIGPCCYTVDDRVVDSLRPTLPPESPLPWRETSPGQYALDLKEANRLQLIAAGVPNSHIYVSERCTSCEEALFFSHRRDRGTTGRMLAFIGRREETA,seq_45dabf47757017c6,nadph +fold1_WT_idx001127,test,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MDRRKFIKTSLFSALGFSVGGLSLLSCGGGGTTGSSSGQGSGTLSKQSLNIPGYFLFPDGQRVSITAKWTTLEVIPGKSTDMLVYEIDNEYNPVIFLRKGQTFSADFVNNSGEDSIIHWHGFRAPWKSDGHPYYAVKDGETYSYPDFTIIDRSGTYFYHPHPHGRTGYQVYYGLAGMIIIEDEDEDNLKQALDLEYGVIDIPLIIQDKTFDSSGQLVYNPMGHMGFWGDTILVNLTPNPYMDVERKIYRFRILNGSNARPYRLALLRGNQRMRFWVIGVEGGLLDTPKEVNEILVAPGERIDILVDFRDASVNDVIKLYNFPHNLIGMGMIGMRMGMGMERGMGMGNGMNMDMGMADNSEFEVMEFRVTKDSAYDKSIPQRLSEVTPINTDGAQVQRITLGMRRMVFTINGETWEDGYANPQDINNPKVLFEQNNGDVVIIEYVNNTGMYHPMHIHGFQFQVLERSLGPLRATDLGWKDTVIVAPMETVRIAVDMSHPYNEHQIYLLHCHILEHHDEGMMVNYRVNA,seq_b3bbdfaff6172a8d,nadph +fold1_MD_idx001130,test,O=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O,MKPYQRQFIEFALNKQVLKFGEFTLKSGRKSPYFFNAGLFNTGRDLALLGRFYAEALVDSGIEFDLLFGPAYKGIPIATTTAVALAEHHDKDLPYCFNRKEAQDHGEGGSLVGSALQGRVMLVDDVITAGTAIRESMEIIQAHGATLAGVLISLDRQERGRGEISAIQEVERDYGCKVISIITLKDLIAYLEEKPDMAEHLAAVRAYREEFGV,seq_ee76e90ee95a2887,nadph +fold1_WT_idx001133,test,Nc1c(N=Nc2ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc2)c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3)c([O-])c12.[Na+].[Na+].[Na+].[Na+],MNLEKFVDELPIPEVAEPVKKNPRQTYYEIAMEEVFLKVHSDLPPTKLWTYNGGLPGPTIKANRNEKVKVKWMNKLPLKHFLPVDHTIHAGHHDEPEVKTVVHLHGGVTPASSDGYPEAWFSRDFEATGPFFEREVYEYPNHQQACTLWYHDHAMALTRLNVYAGLAGFYLISDAFEKSLELPKDEYDIPLMIMDRTFQEDGALFYPSRPNNTPEDSDLPDPSIVPFFCGETILVNGKVWPYLEVEPRKYRFRILNASNTRTYELHLDNDATILQIGSDGGFLPRPVHHQSFSIAPAERFDVIIDFSAYENQTIVLKNKAGCGQEVNPETDANIMQFKVTRPLKGRAAKTLRPIFKPLPPLRPSRADNERTLTLTGTQDKYGRPILLLDNQFWNDPVTENPRLGSVEVWNIVNPTRGTHPIHLHLVQFRVIDRRPFDTDIYQSTGEIVYTGPNEAPPLHEQGYKDTIQAHAGEVIRIIARFVPYSGRYVWHCHILEHEDYDMMRPMDIIQ,seq_9f736ea6ac7aea54,nadph +fold1_MD_idx001143,test,O=P([O-])([O-])OP(=O)([O-])[O-],MKPYQRQFIEFALNKQVLQFGEFTLKSGRKSPYFFNAGLFNTGRDLALLGRFYAEALVDSGIEFDLLFGPAYKGIPIATTTAVALAEHHDKDLPYCFNRKEAKDHGEGGSLVGSALQGRVMLVDDVITAGTAIRESMEIIQAHGATLAGVLISLDRQERGRGEISAIQEVERDYGCKVISIITLKDLIAYLEEKPDMAEHLAAVRAYREEFGV,seq_54ea437175428e6e,dihydroxyacetone +fold1_WT_idx001144,test,[Cu+2],MKLNRRDFVRLAAMSVFAQPVLAALPSVEEARRFRLELRPEQRNWIPQSEMPVDLWGLSDSQLTLRQGEPVEIEVVNQLPEPTTLHWHGLRIENAMDGVSGLTQEPIPPGGTFTYRFTPEDAGTFWAHSHHKTYEQLARGLYLPVVVEEKIASDTDQDILMVIDDWRVNNEGQLDSESLGSLHEWAHGGRLGNFLTINKEVQPSFTVKAGSRVRLRLLNTANARIFAVDLPEVPAWILAKDGQPLANLMQVTETVVMAPAERYDLILDIPRDAEGQLSVTMPTDRAPIEMAYLQVEGLHESERVQSPDPLPANPIEEISPDQIPDHKLVLDMTGGAMGSMTQAVYNGQQMSMQELIQHRQIWAFNGVANRPLDPLLEARSGELVEIEIINNTGWAHGMHLHGHHFKADLARYNPDLWHDTLLMDSGESSRIRFIAGKPGSWLLHCHMIEHQAAGMVSWIKVIG,seq_f68cedadb6c9fcc6,d-lactaldehyde +fold1_WT_idx001152,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MKVIVLGSSHGGYEAVEELLNLHPDAEIQWYEKGDFISFLSCGMQLYLEGKVKDVNSVRYMTGEKMESRGVNVFSNTEITAIQPKEHQVTVKDLVSGEERVENYDKLIISPGAVPFELDIPGKDLDNIYLMRGRQWAIKLKQKTVDPEVNNVVVIGSGYIGIEAAEAFAKAGKKVTVIDILDRPLGVYLDKEFTDVLTEEMEANNITIATGETVERYEGDGRVQKIVTDKNAYDADLVVVAVGVRPNTAWLKGTLELHPNGLIKTDEYMRTSEPDVFAVGDATLIKYNPADTEVNIALATNARKQGRFAVKNLEEPVKPFPGVQGSSGLAVFDYKFASTGINEVMAQKLGKETKAVTVVEDYLMDFNPDKQKAWFKLVYDPETTQILGAQLMSKADLTANINAISLAIQAKMTIEDLAYADFFFQPAFDKPWNIINTAALEAVKQER,seq_5cf7ce32499881c8,p-nitrobenzaldehyde +fold1_WT_idx001153,test,CC1=CC(=O)c2c(O)cccc2C1=O,MKVIVLGSSHGGYEAVEELLNLHPDAEIQWYEKGDFISFLSCGMQLYLEGKVKDVNSVRYMTGEKMESRGVNVFSNTEITAIQPKEHQVTVKDLVSGEERVENYDKLIISPGAVPFELDIPGKDLDNIYLMRGRQWAIKLKQKTVDPEVNNVVVIGSGYIGIEAAEAFAKAGKKVTVIDILDRPLGVYLDKEFTDVLTEEMEANNITIATGETVERYEGDGRVQKIVTDKNAYDADLVVVAVGVRPNTAWLKGTLELHPNGLIKTDEYMRTSEPDVFAVGDATLIKYNPADTEVNIALATNARKQGRFAVKNLEEPVKPFPGVQGSSGLAVFDYKFASTGINEVMAQKLGKETKAVTVVEDYLMDFNPDKQKAWFKLVYDPETTQILGAQLMSKADLTANINAISLAIQAKMTIEDLAYADFFFQPAFDKPWNIINTAALEAVKQER,seq_5cf7ce32499881c8,p-nitrobenzaldehyde +fold1_WT_idx001156,test,O=C1C(Cl)=C(Cl)C(=O)c2ccccc21,MKVIVLGSSHGGYEAVEELLNLHPDAEIQWYEKGDFISFLSCGMQLYLEGKVKDVNSVRYMTGEKMESRGVNVFSNTEITAIQPKEHQVTVKDLVSGEERVENYDKLIISPGAVPFELDIPGKDLDNIYLMRGRQWAIKLKQKTVDPEVNNVVVIGSGYIGIEAAEAFAKAGKKVTVIDILDRPLGVYLDKEFTDVLTEEMEANNITIATGETVERYEGDGRVQKIVTDKNAYDADLVVVAVGVRPNTAWLKGTLELHPNGLIKTDEYMRTSEPDVFAVGDATLIKYNPADTEVNIALATNARKQGRFAVKNLEEPVKPFPGVQGSSGLAVFDYKFASTGINEVMAQKLGKETKAVTVVEDYLMDFNPDKQKAWFKLVYDPETTQILGAQLMSKADLTANINAISLAIQAKMTIEDLAYADFFFQPAFDKPWNIINTAALEAVKQER,seq_5cf7ce32499881c8,p-nitrobenzaldehyde +fold1_WT_idx001165,test,OO,MSFKTLSALALALGAAVQFASAAVPLVQKRATCDDGRTTANAACCILFPILDDIQENLFDGAQCGEEVHESLRLTFHDAIGFSPTLGGGGADGSIIAFDTIETNFPANAGIDEIVSAQKPFVAKHNISAGDFIQFAGAVGVSNCPGGVRIPFFLGRPDAVAASPDHLVPEPFDSVDSILARMGDAGFSPVEVVWLLASHSIAAADKVDPSIPGTPFDSTPGVFDSQFFIETQLKGRLFPGTADNKGEAQSPLQGEIRLQSDHLLARDPQTACEWQSMVNNQPKIQNRFAATMSKMALLGQDKTKLIDCSDVIPTPPALVGAAHLPAGFSLSDVEQACAATPFPALTADPGPVTSVPPVPGS,seq_af89ce6ba7fbdc46,16-ketoestrone +fold1_WT_idx001179,test,OO,MNPSLNAFRPGRLLVAASLTASLLSLSVQAATLTRDNGAPVGDNQNSQTAGPNGSVLLQDVQLLQKLQRFDRERIPERVVHARGTGAHGEFVASADISDLSMAKVFRKGEKTPVFVRFSAVVHGNHSPETLRDPRGFATKFYTADGNWDLVGNNFPTFFIRDAIKFPDMVHAFKPDPRSNLDDDSRRFDFFSHVPEATRTLTLLYSNEGTPASYREMDGNSVHAYKLVNARGEVHYVKFHWKSLQGQKNLDPKQVAEVQGRDYSHMTNDLVSAIRKGDFPKWDLYIQVLKPEDLAKFDFDPLDATKIWPGIPERKIGQMVLNRNVDNFFQETEQVAMAPSNLVPGIEPSEDRLLQGRLFAYADTQMYRVGANGLGLPVNRPRSEVNTVNQDGALNAGHSTSGVNYQPSRLDPREEQASARYVRTPLSGTTQQAKIQREQNFKQTGELFRSYGKKDQADLIASLGGALAITDDESKYIMLSYFYKADSDYGTGLAKVAGADLQRVRQLAAKLQD,seq_9746bdb7103dc229,1-butanol +fold1_WT_idx001194,test,OO,MKTQTKVMGGHVLLTVFTLCMLCSAVRAQLSPDIYAKSCPNLLQIVRDQVKIALKAEIRMAASLIRLHFHDCFVNGCDASVLLDGTNSEKLAIPNVNSVRGFEVIDTIKAAVENACPGVVSCADILTLAARDSVYLSGGPQWRVALGRKDGLVANQSSANNLPSPFEPLDAIIAKFAAVGLNVTDVVALSGAHTFGQAKCDLFSNRLFNFTGAGTPDSTLETTLLSDLQTVCPIGGNGNKTAPLDRNSTDAFDNNYFKNLLEGKGLLSSDQILFSSDLAVNTTKRLVEAYSRSQYLFFRDFTCSMIRMGSLVNGASGEVRTNCRVIN,seq_7b7d228555700108,nad+ +fold1_WT_idx001200,test,O=N[O-],QLNATFYSGTCPNASAIVRSTIQQAFQSDTRIGASLIRLHFHDCFVDGCDASILLDDSGSIQSEKNAGPNANSARGFNVVDNIKTALENTCPGVVSCSDILALASEASVSLTGGPSWTVLLGRRDSLTANLAGANSAIPSPFEGLSNITSKFSAVGLNTNDLVALSGAHTFGRARCGVFNNRLFNFSGTNGPDPTLNSTLLSSLQQLCPQNGSASTITNLDLSTPDAFDNNYFANLQSNNGLLQSDQELFSTLGSATIAVVTSFASNQTLFFQAFAQSMINMGNISPLTGSNGEIRLDCKKVDGS,seq_dfeac7cf46ca6575,imp +fold1_MD_idx001201,test,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MSKAIKYYYDFLSQPSRALWIAMKLGKTPFEDCPVALRKQEQLTDEYRSINRFQKVPAIVDGKFQLGESVSIVRYLADKGVFSEQLYPKTLEERARVDEFLEWQHFNVRLVCSLFFRQVWLLPAKGLAPAPKPEAVKKLIKDVESNLGLLERLWLEKDFLVGDKLTVADIFGSSEINQMKLCQYNVNEKQFPKVAKWMERVRDATNPYYDEAHSFVYKTSQQAVKAKN,seq_5bedb68d70ce23e2,imp +fold1_WT_idx001204,test,N[C@@H](CO)Cc1ccc(O)cc1,MHSPSSTSFTWILITLGCLAFYASLSDAQLTPTFYDTSCPNVSNIVRDIIINELRSDPRITASILRLHFHDCFVNGCDASILLDNTTSFLTEKDALGNANSARGFPTVDRIKAAVERACPRTVSCADVLTIAAQQSVNLAGGPSWRVPLGRRDSLQAFLDLANANLPAPFFTLPQLKDAFAKVGLDRPSDLVALSGGHTFGKNQCRFIMDRLYNFSNTGLPDPTLNTTYLQTLRQQCPLNGNQSVLVDFDLRTPTVFDNKYYVNLKEQKGLIQSDQELFSSPNATDTIPLVRSFADGTQKFFNAFVEAMNRMGNITPLTGTQGEIRLNCRVVNSNSLLHDIVEVVDFVSSM,seq_4e67c46c174a689f,h2o +fold1_WT_idx001209,test,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MVSQETIKHVKDLIAENEIFVASKTYCPYCHAALNTLFEKLKVPRSKVLVLQLNDMKEGADIQAALYEINGQRTVPNIYINGKHIGGNDDLQELRETGELEELLEPILAN,seq_3d0e8781df5bb576,3-acetylpyridine-adenine dinucleotide +fold1_MD_idx001211,test,C=C(C)CCOP(=O)(O)OP(=O)(O)O,MEAKIDELINNDPVWSSQNESLISKPYNHILLKPGKNFRLNLIVQINRVMNLPKDQLAIVSQIVELLHNSSLLIDDIEDNAPLRRGQTTSHLIFGVPSTINTANYMAFRAMQLVSQLTTKEPLYHNLITIFNEELINLARGQGLDIYWRDFLPEIIPTQEMYLNMVMNKTGGLFRLTLRLMEALSPSSHHGHSLVPFINLLGIIYQIRDDYLNLKDFQMSSEKGFAEDITEGKLSFPIVHALNFTKTKGQTEQHNEILRILLLRTSDKDIKLKLIQILEFDTNSLAYTKNFINQLVNMIKNDNENKYLPDLASHSDTATNLHDELLYIIDHLSEL,seq_90cfd47f3e3befe8,nad+ +fold1_WT_idx001221,test,O=O,MPVDKNLRDLEPGIHTDLEGRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQHQTSELWLKLLAHELRAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVLETLTPSEYMGFRDVLGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAGQARLREVLEAPSLYEEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPVFERIYENTDRYWREYSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTGGSSGVGFLQQALALTFFPELFDVRTSVGVDNRPPQGSADAGKR,seq_3110aed126d649f5,tropinone +fold1_MD_idx001222,test,C=C(C)CCOP(=O)(O)OP(=O)(O)O,MMLSATQPLSEKLPAHGCRHVAIIMDGNGRWAKKQGKIRAFGHKAGAKSVRRAVSFAANNGIEALTLYAFSSENWNAPAQEVSALMELFVWALDSEVKSLHRHNVRLRIIGDTSRFNSRLQERIRKSEALTAGNTGLTLNIAANYGGRWDIVQGVRQLAEKVQQGNLQPDQIDEEMLNQHVCMHELAPVDLVIRTGGEHRISNFLLWQIAYAELYFTDVLWPDFDEQDFEGALNAFANRERRFGGTEPGDETA,seq_2b14b82a8c20aca8,nadph +fold1_WT_idx001222,test,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MPVDKNLRDLEPGIHTDLEGRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQHQTSELWLKLLAHELRAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVLETLTPSEYMGFRDVLGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAGQARLREVLEAPSLYEEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPVFERIYENTDRYWREYSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTGGSSGVGFLQQALALTFFPELFDVRTSVGVDNRPPQGSADAGKR,seq_3110aed126d649f5,nadph +fold1_WT_idx001227,test,Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1,MFSAGHKIKGTVVLMPKNELEVNPDGSAVDNLNAFLGRSVSLQLISATKADAHGKGKVGKDTFLEGINTSLPTLGAGESAFNIHFEWDGSMGIPGAFYIKNYMQVEFFLKSLTLEAISNQGTIRFVCNSWVYNTKLYKSVRIFFANHTYVPSETPAPLVSYREEELKSLRGNGTGERKEYDRIYDYDVYNDLGNPDKSEKLARPVLGGSSTFPYPRRGRTGRGPTVTDPNTEKQGEVFYVPRDENLGHLKSKDALEIGTKSLSQIVQPAFESAFDLKSTPIEFHSFQDVHDLYEGGIKLPRDVISTIIPLPVIKELYRTDGQHILKFPQPHVVQVSQSAWMTDEEFAREMIAGVNPCVIRGLEEFPPKSNLDPAIYGDQSSKITADSLDLDGYTMDEALGSRRLFMLDYHDIFMPYVRQINQLNSAKTYATRTILFLREDGTLKPVAIELSLPHSAGDLSAAVSQVVLPAKEGVESTIWLLAKAYVIVNDSCYHQLMSHWLNTHAAMEPFVIATHRHLSVLHPIYKLLTPHYRNNMNINALARQSLINANGIIETTFLPSKYSVEMSSAVYKNWVFTDQALPADLIKRGVAIKDPSTPHGVRLLIEDYPYAADGLEIWAAIKTWVQEYVPLYYARDDDVKNDSELQHWWKEAVEKGHGDLKDKPWWPKLQTLEDLVEVCLIIIWIASALHAAVNFGQYPYGGLIMNRPTASRRLLPEKGTPEYEEMINNHEKAYLRTITSKLPTLISLSVIEILSTHASDEVYLGQRDNPHWTSDSKALQAFQKFGNKLKEIEEKLVRRNNDPSLQGNRLGPVQLPYTLLYPSSEEGLTFRGIPNSISI,seq_07f06fe435587bbd,epitestosterone +fold1_WT_idx001235,test,O=[N+]([O-])c1ccc(O)c(O)c1,MKKGVLRPGHIQLRVLNLESALAHYRDLLGLIEVDRDDFGRVYLKAWTEVDKFSLVLREADEPGMDFMGFKVVDEDALRQLERDLMAYGCAVEQLPAGELNSCGRRVRFQAPSGHHFELYADKEYTGKWGVNEVNPEAWPRDLKGMAAVRFDHALMYGDELPATYDLFTKVLGFYLAEQVLDENGTRVAQFLSLSTKAHDVAFIHHPEKGRLHHVSFHLETWEDVLRAADLISMTDTSIDIGPTRHGLTHGKTIYFFDPSGNRNEVFCGGDYNYPDHKPVTWTTDQLGKAIFYHDRILNERFMTVLT,seq_d65afb3956cd8553,nadp+ +fold1_MD_idx001244,test,[S-2],MASRIAKDVTELIGNTPLVYLNNVAEGCVGRVAAKLEMMEPCSSVKDRIGFSMISDAEKKGLIKPGESVLIEPTSGNTGVGLAFTAAAKGYKLIITMPASMSTERRIILLAFGVELVLTDPAKGMKGAIAKAEEILAKTPNGYMLQQFENPANPKIHYETTGPEIWKGTGGKIDGFVSGIGTGGAITGAGKYLKEQNANVKLYGVEPVESAILSGGKPGPHKIQGIGAGFIPSVLNVDLIDEVVQVSSDESIDMARQLALKEGLLVGISSGAAAAAAIKLAQRPENAGKLFVAIFPSFGERYLSTVLFDATRKEAEAMTFEA,seq_6035b73d1e58eb44,"17alpha,21-dihydroxy-5beta-pregnane-3,11,20-trione" +fold1_MD_idx001246,test,[S-2],MASRIAKDVTELIGNTPLVYLNNVAEGCVGRVAAKLEMMEPCSSVKDRIGFSMISDAEKKGLIKPGESVLIEPTAGNTGVGLAFTAAAKGYKLIITMPASMSTERRIILLAFGVELVLTDPAKGMKGAIAKAEEILAKTPNGYMLQQFENPANPKIHYETTGPEIWKGTGGKIDGFVSGIGTGGTITGAGKYLKEQNANVKLYGVEPVESAILSGGKPGPHKIQGIGAGFIPSVLNVDLIDEVVQVSSDESIDMARQLALKEGLLVGISSGAAAAAAIKLAQRPENAGKLFVAIFPSFGERYLSTVLFDATRKEAEAMTFEA,seq_61657e48ff819068,"5beta-androstane-3,17-dione" +fold1_WT_idx001246,test,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,MKTLCTHSLPKEKMPYLLRSGEGERYLFGRQVATVMANGRSTGDLFEIVLLSGGKGDAFPLHVHKDTHEGILVLDGKLELTLDGERYLLISGDYANIPAGTPHSYRMQSHRTRLVSYTMKGNVAHLYSVIGNPYDHAEHPPYASEEVSNERFAEAAAVADIVFLDEAKPACSAKLAELTELPDGAVPYVLESGEGDRLLTGDQLHRIVAAQKNTDGQFIVVSSEGPKGDRIVDHYHEYHTETFYCLEGQMTMWTDGQEIQLNPGDFLHVPANTVHSYRLDSHYTKMVGVLVPGLFEPFFRTLGDPYEGHIFPCEPQALRFDRILQNIEALDLKVMKP,seq_849e49a0e64257c8,"5beta-androstane-3,17-dione" +fold1_MD_idx001247,test,[S-2],MASRIAKDVTELIGNTPLVYLNNVAEGCVGRVAAKLEMMEPCSSVKDRIGFSMISDAEKKGLIKPGESVLIEPTTGNTGVGLAFTAAAKGYKLIITMPASMSTERRIILLAFGVELVLTDPAKGMKGAIAKAEEILAKTPNGYMLQQFENPANPKIHYETTGPEIWKGTGGKIDGFVSGIGTGGTITGAGKYLKEQNANVKLYGVEPVESAILSGGKPGPHKIQGIGAGFIPSVLNVDLIDEVVQVSSDESIDMARQLALKEGLLVGISSGAAAAAAIKLAQRPENAGKLFVAIFPSFGERYLSTVLFDATRKEAEAMTFEA,seq_0a298c840759fd86,"5beta-androstane-3,17-dione" +fold1_WT_idx001249,test,CCCCC[C@@H](/C=C/C=C\CCCCCCCC(=O)O)OO,MGRYRIRVATGAWLFSGSYNRVQLWLVGTRGEAELELQLRPARGEEEEFDHDVAEDLGLLQFVRLRKHHWLVDDAWFCDRITVQGPGACAEVAFPCYRWVQGEDILSLPEGTARLPGDNALDMFQKHREKELKDRQQIYCWATWKEGLPLTIAADRKDDLPPNMRFHEEKRLDFEWTLKAGALEMALKRVYTLLSSWNCLEDFDQIFWGQKSALAEKVRQCWQDDELFSYQFLNGANPMLLRRSTSLPSRLVLPSGMEELQAQLEKELQNGSLFEADFILLDGIPANVIRGEKQYLAAPLVMLKMEPNGKLQPMVIQIQPPNPSSPTPTLFLPSDPPLAWLLAKSWVRNSDFQLHEIQYHLLNTHLVAEVIAVATMRCLPGLHPIFKFLIPHIRYTMEINTRARTQLISDGGIFDKAVSTGGGGHVQLLRRAAAQLTYCSLCPPDDLADRGLLGLPGALYAHDALRLWEIIARYVEGIVHLFYQRDDIVKGDPELQAWCREITEVGLCQAQDRGFPVSFQSQSQLCHFLTMCVFTCTAQHAAINQGQLDWYAWVPNAPCTMRMPPPTTKEDVTMATVMGSLPDVRQACLQMAISWHLSRRQPDMVPLGHHKEKYFSGPKPKAVLNQFRTDLEKLEKEITARNEQLDWPYEYLKPSCIENSVTI,seq_f2b7e56a5de014d4,3beta-hydroxyandrost-5-en-17-one +fold1_WT_idx001250,test,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-],MGLYRIRVSTGASLYAGSNNQVQLWLVGQHGEAALGKRLWPARGKETELKVEVPEYLGPLLFVKLRKRHLLKDDAWFCNWISVQGPGAGDEVRFPCYRWVEGNGVLSLPEGTGRTVGEDPQGLFQKHREEELEERRKLYRWGNWKDGLILNMAGAKLYDLPVDERFLEDKRVDFEVSLAKGLADLAIKDSLNVLTCWKDLDDFNRIFWCGQSKLAERVRDSWKEDALFGYQFLNGANPVVLRRSAHLPARLVFPPGMEELQAQLEKELEGGTLFEADFSLLDGIKANVILCSQQHLAAPLVMLKLQPDGKLLPMVIQLQLPRTGSPPPPLFLPTDPPMAWLLAKCWVRSSDFQLHELQSHLLRGHLMAEVIVVATMRCLPSIHPIFKLIIPHLRYTLEINVRARTGLVSDMGIFDQIMSTGGGGHVQLLKQAGAFLTYSSFCPPDDLADRGLLGVKSSFYAQDALRLWEIIYRYVEGIVSLHYKTDVAVKDDPELQTWCREITEIGLQGAQDRGFPVSLQARDQVCHFVTMCIFTCTGQHASVHLGQLDWYSWVPNAPCTMRLPPPTTKDATLETVMATLPNFHQASLQMSITWQLGRRQPVMVAVGQHEEEYFSGPEPKAVLKKFREELAALDKEIEIRNAKLDMPYEYLRPSVVENSVAI,seq_89dc31319810b0d0,3beta-hydroxyandrost-5-en-17-one 3-sulfate +fold1_WT_idx001258,test,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MALSKISPTEGSRRILEDHHIDEDVGFALPHPLVELPDAYSPWVLVARNLPVLIENGQLREEVEKLPTLSTDGLRGHRLQRLAHLALGYITMAYVWNRGDDDVRKVLPRNIAVPYCELSEKLGLPPILSYADCVLANWKKKDPNGPMTYENMDILFSFPGGDCDKGFFLVSLLVEIAASPAIKAIPTVSSAVERQDLKALEKALHDIATSLEKAKEIFKRMRDFVDPDTFFHVLRIYLSGWKCSSKLPEGLLYEGVWDTPKMFSGGSAGQSSIFQSLDVLLGIKHEAGKESPAEFLQEMREYMPPAHRNFLFFLESAPPVREFVISRHNEDLTKAYNECVNGLVSVRKFHLAIVDTYIMKPSKKKPTDGDKSEEPSNVESRGTGGTNPMTFLRSVKDTTEKALLSWP,seq_8ff615cad7527de9,(1s)-(+)-camphorquinone +fold1_MD_idx001259,test,C=C(C)CCOP(=O)(O)OP(=O)(O)O,MTGLYELVWRVLHALLCLHRTLTSWLRVRFGTWNWIWRRCCRAASAAVLAPLGFTLRKPPAVGRNRRHHRHPRGGSCLAAAHHRMRWRADGRSLEKLPVHMGLVITEVEQEPSFSDIASLVVWCMAVGISYISVYDHQGIFKRNNSRLMDEILKQQQELLGLDCSKYSPEFANSNDKDDQVLNCHLAVKVLSPEDGKADIVRAAQDFCQLVAQKQKRPTDLDVDTLASLLSSNGCPDPDLVLKFGPVDSTLGFLPWHIRLTEIVSLPSHLNISYEDFFSALRQYAACEQHLGK,seq_af1a16da7820c063,"9,10-phenanthroquinone" +fold1_MD_idx001263,test,C=C(C)CCOP(=O)(O)OP(=O)(O)O,MNLEKINELTAQDMAGVNAAILEQLNSDVQLINQLGYYIVSGGGKRIRPMIAVLAARAVGYEGNAHVTIAALIEFIHTATLLHDDVVDESDMARGKATANAAFGNAASVLVGDFIYTRAFQMMTSLGSLKVLEVMSEAVNVIAEGEVLQLMNVNDPDITEENYMRVIYSKTARLFEAAAQCSGILAGCTPEEEKGLQDYGRYLGTAFQLIDDLLDYNADGEQLGKNVGDDLNEGKPTLPLLHAMHHGTPEQAQMIRTAIEQGNGRHLLEPVLEAMNACGSLEWTRQRAEEEADKAIAALQVLPDTPWREALIGLAHIAVQRDR,seq_d609aed395e196a0,4-nitroacetophenone +fold1_WT_idx001264,test,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MRYTPEVSLDEYGVSLQNGFLPHSPPLKTMESPYYWPWEHIVSDLPDHIRFRTIRQAVETLPVLSTSKLQGEPEWRRAYLLLAYLTHAYIWGGEKPKDVLPPAISSPFLEVSSHLELPPCATYAALNLWNYATSDPNADLTDPDLLSVTASFTGTKDEEWFLMISVALEAKGAQLIPLMLDTIHAVSIDDAQLACDSLLALSEGLKELRKLLERMYEKNRPSVFYHQLRPLLAGSKNMASAGLPNGVFYDIGDGQGQWHQYSGGSNAQSSLIQTFDIFLGVEHIATGGMKTNDAVQPRAKNGFMQEMRNYMPGPHRRFLEMLTRVSNVRAYALSHKANSPIRDAYNAAVMSLGVFRDSHIQIVTRYIIMAAKAKPPTNESTQVNLATSTTTHMRDKNEKLTGGIHGTGGTDLIPFLKQTRDTTKATASYD,seq_6e4df0e0c66560ac,4-nitroacetophenone +fold1_MD_idx001285,test,NCCCC(=O)O,MNSNKELMQRRSQAIPRGVGQIHPIFADRAENCRVWDVEGREYLDFAGGQAVLNTGHLHPKVVAAVEAQLKKLSHTCFQVLAYEPYLELCEIMNQKVPGDFAKKTLLVTTGSEAVENAVKIARAATKRSGTIAFSGAYHGRTHYTLALTGKVNPYSAGMGLMPGHVYRALYPCPLHGISEDDAIASIHRIFKNDAAPEDIAAIVIEPVQGEGGFYASSPAFMQRLRALCDEHGIMLIADEVQSGAGRTGTLFAMEQMGVAPDLTTFAKSIAGGFPLAGVTGRAEVMDAVAPGGLGGTYAGNPIACVAALEVLKVFEQENLLQKANDLGQKLKDGLLAIAEKHPEIGDVRGLGAMIAIELFEDGDHNKPDAKLTAEIVARARDKGLILLSCGPYYNVLRILVPLTIEDAQIRQGLEIISQCFDEAKQ,seq_9c31ffb26b9b0cf5,nadph +fold1_MD_idx001287,test,O=C([O-])CCC(=O)[O-],MNSNKELMQRRSQAIPRGVGQIHPIFADRAENCRVWDVEGREYLDFAGGIAVLNTGHLHPKVVAAVEAQLKKLSHTCFQVLAYEPYLELCEIMNQKVPGDFAKKTLLVTTGSEAVENAVKIARAATKRSGTIAFSGAYHGRTHYTLALTGKVNPYSAGMGLMPGHVYRALYPCPLHGISEDDAIASIHRIFKNDAAPEDIAAIVIEPVQGEGGFYASSPAFMQRLRALCDEHGIMLIADEAQSGAGRTGTLFAMEQMGVAPDLTTFAKSIAGGFPLAGVTGRAEVMDAVAPGGLGGTYAGNPIACVAALEVLKVFEQENLLQKANDLGQKLKDGLLAIAEKHPEIGDVRGLGAMIAIELFEDGDHNKPDAKLTAEIVARARDKGLILLSCGPYYNVLRILVPLTIEDAQIRQGLEIISQCFDEAKQ,seq_955c0ff3fd3dc4f5,nadph +fold1_WT_idx001289,test,CCCC[N+](=O)[O-],MHFPGHSSKKEESAQAALTKLNSWFPTTKNPVIISAPMYLIANGTLAAEVSKAGGIGFVAGGSDFRPGSSHLTALSTELASARSRLGLTDRPLTPLPGIGVGLILTHTISVPYVTDTVLPILIEHSPQAVWLFANDPDFEASSEPGAKGTAKQIIEALHASGFVVFFQVGTVKDARKAAADGADVIVAQGIDAGGHQLATGSGIVSLVPEVRDMLDREFKEREVVVVAAGGVADGRGVVGALGLGAEGVVLGTRFTVAVEASTPEFRRKVILETNDGGLNTVKSHFHDQINCNTIWHNVYDGRAVRNASYDDHAAGVPFEENHKKFKEAASSGDNSRAVTWSGTAVGLIKDQRPAGDIVRELREEAKERIKKIQAFAA,seq_71187de82e7fd6f7,nadph +fold1_MD_idx001293,test,O=C(O)CCC(=O)C(=O)O,MSSTHQLVSSMISSSSSTFLAPSNFNLRTRNACLPMAKRVNTCKCVATPQEKIEYKTKVSRNSNMSKLQAGYLFPEIARRRSAHLLKYPDAQVISLGIGDTTEPIPEVITSAMAKKAHELSTIEGYSGYGAEQGAKPLRAAIAKTFYGGLGIGDDDVFVSDGAKCDISRLQVMFGSNVTIAVQDPSYPAYVDSSVIMGQTGQFNTDVQKYGNIEYMRCTPENGFFPDLSTVGRTDIIFFCSPNNPTGAAATREQLTQLVEFAKKNGSIIVYDSAYAMYMSDDNPRSIFEIPGAEEVAMETASFSKYAGFTGVRLGWTVIPKKLLYSDGFPVAKDFNRIICTCFNGASNISQAGALACLTPEGLEAMHKVIGFYKENTNIIIDTFTSLGYDVYGGKNASYVWVHFPNQSSWDVFAEILEKTHVVTTPGSGFGPGGEGFVRVSAFGHRENILEACRRFKQLYK,seq_dba0e21a69cea512,nadph +fold1_MD_idx001297,test,N[C@@H](CCCC(=O)O)C(=O)O,MKPLSWSEAFGKGAGRIQAETIRELLKLTQRPGILSFAGGLPAPELFPKEEAAEAAARILREKGEVALQYSPTEGYAPLRAFVAEWIGVRPEEVLITTGSQQALDLVGKVFLDEGSPVLLEAPSYMGAIQAFRLQGPRFLTVPAGEEGPDLDALEEVLKRERPRFLYLIPSFQNPTGGLTPLPARKRLLQMVMERGLVVVEDDAYRELYFGEARLPSLFELAREAGYPGVIYLGSFSKVLSPGLRVAFAVAHPEALQKLVQAKQGADLHTPMLNQMLVHELLKEGFSERLERVRRVYREKAQAMLHALDREVPKEVRYTRPKGGMFVWMELPKGLSAEGLFRRALEENVAFVPGGPFFANGGGENTLRLSYATLDREGIAEGVRRLGRALKGLLALV,seq_dc64438a39a1fe34,nadph +fold1_MD_idx001300,test,O=C(O)CCC(=O)C(=O)O,MKPLSWSEAFGKGAGRIQASTIQELLKLTQRPGILSFAGGLPAPELFPKEEAAEAAARILREKGEVALQYSPTEGYAPLRAFVAEWIGVRPEEVLITTGSQQALDLVGKVFLDEGSPVLLEAPSYMGAIQAFRLQGPRFLTVPAGEEGPDLDALEEVLKRERPRFLYLIPSFQNPTGGLTPLPARKRLLQMVMERGLVVVEDDAYRELYFGEARLPSLFELAREAGYPGVIYLGSFSKVLSPGLRVAFAVAHPEALQKLVQAKQGADLHTPMLNQMLVHELLKEGFSERLERVRRVYREKAQAMLHALDREVPKEVRYTRPKGGMFVWMELPKGLSAEGLFRRALEENVAFVPGGPFFANGGGENTLRLSYATLDREGIAEGVRRLGRALKGLLALV,seq_590cb4fc9e4b5fda,nadph +fold1_WT_idx001304,test,COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341,METPILIKLGNGLSIPSVQELAKLTLAEIPSRYTCTGESPLNNIGASVTDDETVPVIDLQNLLSPEPVVGKLELDKLHSACKEWGFFQLVNHGVDALLMDNIKSEIKGFFNLPMNEKTKYGQQDGDFEGFGQPYIESEDQRLDWTEVFSMLSLPLHLRKPHLFPELPLPFRETLESYLSKMKKLSTVVFEMLEKSLQLVEIKGMTDLFEDGLQTMRMNYYPPCPRPELVLGLTSHSDFSGLTILLQLNEVEGLQIRKEERWISIKPLPDAFIVNVGDILEIMTNGIYRSVEHRAVVNSTKERLSIATFHDSKLESEIGPISSLVTPETPALFKRGRYEDILKENLSRKLDGKSFLDYMRM,seq_68279fa718d0ff43,nadph +fold1_MD_idx001309,test,C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O,MKTLSPAVITLLWRQDAAEFYFSRLSHLPWAMLLHSGYADHPYSRFDIVVAEPICTLTTFGKETVVSESEKRTTTTDDPLQVLQQVLDRADIRPTHNEDLPFQGGALGLFGYDLGRRFESLPEIAEQDIVLPDMAVGIYDWALIVDHQRHTVSLLSHNDVNARRAWLESQQFSPQEDFTLTSDWQSNMTREQYGEKFRQVQEYLHSGDCYQVNLAQRFHATYSGDEWQAFLQLNQANRAPFSAFLRLEQGAILSLSPERFILCDNSEIQTRPIAGTLPRLPDPQEDSKQAVKLANSAKDRAENLMIVDLMRNDIGRVAVAGSVKVPELFVVEPFPAVHHLVSTITAQLPEQLHASDLLRAAFPGGSITGAPKVRAMEIIDELEPQRRNAWCGSIGYLSFCGNMDTSITIRTLTAINGQIFCSAGGGIVADSQEEAEYQETFDKVNRILKQLEK,seq_745604a85c3c4a06,nadph +fold1_MD_idx001314,test,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MQEIIDQFAIDKEKMEIIVSKLLEEMENGLQDKPSTLQMLPTYAPIPTGKEVGTFMGIDVGGTNLRVLLLEIPEPGVRGELKSVECIMPKTSTTVDQFFGFIAQKIKEFVENNNLKEKEIKAGLTFSFAVEQIAIDKGIQQSWTKGWDVKESIGKDIVEIFHNQLAKINVNNIRIVAFINDTTGTFANLAYDDASCGMGLIFGTGTNGCYIEKTSNFAASKLKSVYKEDYMIVNTEWGGLQFPELGLNRFDDMINDVSVNKDQQRYEKMSSGIYMGWLARLAIRELIEKKVIFERYADAEVFSNSPDDTQFNDKKKYSSRHTEIVEDTSPELSRVDTILKSLGVNDSTLEERKILKAITEAVVKRAAYLSAAATVALYRKMVPYMKERTTAGIDGTVYEKSVPFKRFYLEAIRLLQPKENFTCQLSKDGSGLGAVIVAAAVACKH,seq_99d3a470b4bed7f7,nadph +fold1_WT_idx001317,test,Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,MSTYPINAPGQSADAAVLIVGGGPTGLIAANELLRRGVSCRMIDRLPVAHQTSKSCTIHARSMEMMEHIGIAARYIETGVRSNGFTFNFENTDANALLDFSVLPGRYPFITIYNQNETERVLRHDLEATYSFQPEWGTQLLALNQDENGIRADLRLKDGTKQTISPRWVIGADGVRSRVRECLGIAYEGEDYEENVLQMMDVGIQDFEAGDDWIHYFIGQDKFVFVTKLPGSNYRVIISDLGGANKSNLEETREAFQGYLSSFDDHATLDEPRWATKWRVWKRMATAYRKGNVFLAGDAAHCHSPSGGSGMNVGMQDAFNLGWKIAMVERGEAKPDLLDTYHTERTPVAQQLLEGTHAMHEIIMGHGKGLTDRIELTQAPGWHDAATYRVSGMSYNYRDQLVSFNDDRLAGPSAGDRIPDAELAPRIRLFDLVRNTRPTLLVAPATEAEVAEAEKLRDLIREQWPLVKPVLVRPQGSEESIEGDVHVDSYGQLKREWGDNAKGWAALLRPDNYIHARAGLDRGDLLVQAIDAMLVRCA,seq_eb5d2d5dea87810a,nadph +fold1_MD_idx001320,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSGASSSEQNNNSYETKTPNLRMSEKKCSWASYMTNSPTLIVMIGLPARGKTYVSKKLTRYLNWIGVPTKVFNLGVYRREAVKSYKSYDFFRHDNEEAMKIRKQCALVALEDVKAYLTEENGQIAVFDATNTTRERRDMILNFAEQNSFKVFFVESVCDDPDVIAANILEVKVSSPDYPERNRENVMEDFLKRIECYKVTYRPLDPDNYDKDLSFIKVINVGQRFLVNRVQDYIQSKIVYYLMNIHVQPRTIYLCRHGESEFNLLGKIGGDSGLSVRGKQFAQALRKFLEEQEITDLKVWTSQLKRTIQTAESLGVPYEQWKILNEIDAGVCEEMTYAEIEKRYPEEFALRDQEKYLYRYPGGESYQDLVQRLEPVIMELERQGNVLVISHQAVMRCLLAYFLDKGADELPYLRCPLHTIFKLTPVAAGCKVETIKLNVEAVNTHRDKPTNNFPKNQTPVRMRRNSFTPLSSSNTIRRPRNYSVGSRPLKPLSPLRAQDMQEGAD,seq_f646ee3f6bd91fd8,nadph +fold1_WT_idx001326,test,CC(=O)c1ccc(O)cc1,MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFARTTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGKRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG,seq_71dfe7119ee469ec,nadph +fold1_MD_idx001327,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MLDDRARMEAAKKEKVEQILAEFQLQEEDLKKVMRRMQKEMDRGLRLETHEEASVKMLPTYVRSTPEGSEVGDFLSLDLGGTNFRVMLVKVGEGEEGQWSVKTKHQMYSIPEDAMTGTAEMLFDYISECISDFLDKHQMKHKKLPLGFTFSFPVRHEDIDKGILLNWTKGFKASGAEGNNVVGLLRDAIKRRGDFEMDVVAMVADTVATMISCYYEDHQCEVGMIVGTGCNACYMEEMQNVELVEGDEGRMCVNTEWGAFGDSGELDEFLLEYDRLVDESSANPGQQLYEKLIGGKYMGELVRLVLLRLVDENLLFHGEASEQLRTRGAFETRFVSQVESDTGDRKQIYNILSTLGLRPSTTDCDIVRRACESVSTRAAHMCSAGLAGVINRMRESRSEDVMRITVGVDGSVYKLHPSFKERFHASVRRLTPSCEITFIESEEGSGRGAALVSAVACKKACMLGQ,seq_1d7fb12104f016e2,nadph +fold1_WT_idx001327,test,CCC(=O)c1ccc(O)cc1,MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFARTTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGKRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG,seq_71dfe7119ee469ec,nadph +fold1_MD_idx001335,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MLDDRARMEAAKKEKVEQILAEFQLQEEDLKKVMRRMQKEMDRGLRLETHEEASVKMLPTYVRSTPEGSEVGDFLSLDLGGTNFRVMLVKVGEGEEGQWSVKTKHQMYSIPEDAMTGTAEMLFDYISECISDFLDKHQMKHKKLPLGFTFSFPVRHEDIDKGILLNWTKGFKASGAEGNNVVGLLRDAIKRRGDFEMDVVAMVNDTVATMISCCYEDHQCEVGMIVGTGCNACYMEEMQNVELVEGDEGRMCVNTEWGAFGDSGELDEFLLEYDRLVDESSANPGQQLYEKLIGGKYMGELVRLVLLRLVDENLLFHGEASEQLRTRGAFETRFVSQVESDTGDRKQIYNILSTLGLRPSTTDCDIVRRACESVSTRAAHMCSAGLAGVINRMRESRSEDVMRITVGVDGSVYKLHPSFKERFHASVRRLTPSCEITFIESEEGSGRGAALVSAVACKKACMLGQ,seq_13591f8071260223,nadph +fold1_WT_idx001335,test,O=Cc1ccc[nH]1,MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFARTTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGKRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG,seq_71dfe7119ee469ec,nadph +fold1_MD_idx001336,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSALPQLYIQCNPLLDVSAPVDDAFLEKYKVQKTSACLMEEIHKGIFEELEQHPNVTYVPGGSGLNTARVAQWIAQAPKSSLFNYVGCASDDKYGKILKEAAEKNGVNMHLEYTTKAPTGSCAVCISGKDASLVANLSAANLLSADHMHSSDVVETLKGCQLYYLTGFTLTIDVNYVLQVAEAARASGGQFMMNLSAPFVLQYFTESFNKAAPYLDVIFGNEVEAKALADAMKWNPASTHNLAKKAAMELPYSGTRDRIVDFTQGSQPTVYATRSGKTGSVTVQPIAHDIIVDLNGAGDAFVGGFLAAYAMSCSIQRCCEVGNYAAGVIIQHNGCTYPEKPSISP,seq_612f662d77ff38b7,nadph +fold1_MD_idx001339,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSALPQLYIQCNPLLDVSAPVDDAFLEKYKVQKTSACLMEEIHKGIFEELEQHPNVTYVPGGSGLNTAKVAQWIAQAPKSSLFNYVGCASDDKYGKILKEAAEKNGVNMHLEYTTKAPTGSCAVCISGKDASLVANLSAANLLSADHMHSSDVVETLKGCQLYYLTGFTLTIDVNYVLQVAEAARASGGQFMMNLSAPFVLQYFTESFNKAAPYLDVIFGNEVEAKALADAMKWNPASTHNLAKKAAMELPYSGTRDRIVDFTQGSQPTVYATRSGKTGSVTVQPIAHDIIVDLNGAGDAFVGGFLAAYAMSCSIQRCCEVGNYAAGVIIQHNGCTYPEKPSISP,seq_3cfebc162636a9e6,nadph +fold1_MD_idx001343,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MASYPCHQHASAFDQAARSRGHSNRRTALRPRRQQEATEVRLEQKMPTLLRVYIDGPLGMGKTTTTQLLVALGSRDDIVYVPEPMTYWQVLGASETIANIYTTQHRLDQGEISAGDAAVVMTSAQITFGMPYAVTDAVLAPHIGGEAGSSHAPPPALTLIFDRHPIAALLCFPAARYLMGSMTPQAVLAFVALIPPTLPGTNIVLGALPEDRHIDRLAKRQRPGERLDLAMLAAIRRVYGLLANTVRYLQGGGSWREDWGQLSGTAVPPQGAEPQSNAGPRPHIGDTLFTLFRAPELLAPNGDLYNVFAWALDVLAKRLRPMHVFILDYDQSPAGCRDALLQLTSGMVQTHVTTPGSIPTICDLARTFAREMGEAN,seq_b6fcae275f327e35,nadph +fold1_MD_idx001350,test,Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O,MSGKLTVITGPMYSGKTTELLSFVEIYKLGKKKVAVFKPKIDSRYHSTMIVSASGNGVEAHVIERPEEMRKYIEEDTRGVFIDEVQFFNPSLFEVVKDLLDRGIDVFCAGLDLTHKQNPFETTALLLSLADTVIKKKAVCHRCGEYNATLTLKVAGGEEEIDVGGQEKYIAVCRDCYNTLKKRV,seq_5b11e33132885aa9,nadph +fold1_WT_idx001357,test,CCOc1ccc2nc3ccc(=O)cc-3oc2c1,MALSQSVPFSATELLLASAIFCLVFWVLKGLRPRVPKGLKSPPEPWGWPLLGHVLTLGKNPHLALSRMSQRYGDVLQIRIGSTPVLVLSRLDTIRQALVRQGDDFKGRPDLYTSTLITDGQSLTFSTDSGPVWAARRRLAQNALNTFSIASDPASSSSCYLEEHVSKEAKALISRLQELMAGPGHFDPYNQVVVSVANVIGAMCFGQHFPESSDEMLSLVKNTHEFVETASSGNPLDFFPILRYLPNPALQRFKAFNQRFLWFLQKTVQEHYQDFDKNSVRDITGALFKHSKKGPRASGNLIPQEKIVNLVNDIFGAGFDTVTTAISWSLMYLVTKPEIQRKIQKELDTVIGRERRPRLSDRPQLPYLEAFILETFRHSSFLPFTIPHSTTRDTTLNGFYIPKKCCVFVNQWQVNHDPELWEDPSEFRPERFLTADGTAINKPLSEKMMLFGMGKRRCIGEVLAKWEIFLFLAILLQQLEFSVPPGVKVDLTPIYGLTMKHARCEHVQARLRFSIN,seq_4bfbd8c396c68f91,nadph +fold1_MD_idx001363,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MVKVYAPASSANMSVGFDVLGAAVTPVDGALLGDVVTVEAAETFSLNNLGRFADKLPSEPRENIVYQCWERFCQELGKQIPVAMTLEKNMPIGSGLGSSACSVVAALMAMNEHCGKPLNDTRLLALMGELEGRISGSILYDNVAPCFLGGMQLMIEENDIISQQVPGFDEWLWVLAYPGIKVSTAEARAILPAQYRRQDCIAHGRHLAGFIHACYSRQPELAAKLMKDVIAEPYRERLLPGFRQARQAVAEIGAVASGISGSGPTLFALCDKPETAQRVADWLGKNYLQNQEGFVHICRLDTAGARVLEN,seq_ffb6a6269e9fc1a6,d-xylose +fold1_WT_idx001376,test,Cc1c2ccccc2c(C)c2c1ccc1ccccc12,MATSLSADSPQQLSSLSTQQTTLLLLFSVLAAVHLGQWLLRQWQRKPWSSPPGPFPWPLIGNAAAVGQASHLYFARLARRYGDVFQIRLGSCPVVVLNGESAIHQALVQQGSIFADRPPFASFRVVSGGRSLAFGHYSEHWKTQRRSAYSTMRAFSTRHPRSRGLLEGHALAEARELVAVLVRRCAGGAFLDPTQPVIVAVANVMSAVCFGCRYNHDDAEFLELLSHNEEFGRTVGAGSLVDVLPWLQLFPNPVRTTFRKFEQLNRNFSNFVLDKFLRHRESLVPGAAPRDMTDAFILSAEKKASGAPGDDSSGLDLEDVPATITDIFGASQDTLSTALLWLLILFTRYPDVQARVQAELDQVVGRDRLPCMSDQPNLPYVMAFLYESMRFSSFLPVTIPHATTANTFVLGYYIPKNTVVFVNQWSVNHDPAKWPNPEDFDPARFLDKDGFINKALASSVMIFSVGKRRCIGEELSKMLLFLFISILAHQCNFKANQNESSNMSFSYGLTIKPKSFRIHVSLRESMELLDNAVKKLQTEEGCK,seq_8d3764e50653eae5,nadph +fold1_MD_idx001377,test,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O,MAALRQPQVAELLAEARRAFREEFGAEPELAVSAPGRVNLIGEHTDYNQGLVLPMALELMTVLVGSPRKDGLVSLLTTSEGADEPQRLQFPLPTAQRSLEPGTPRWANYVKGVIQYYPAAPLPGFSAVVVSSVPLGGGLSSSASLEVATYTFLQQLCPDSGTIAARAQVCQQAEHSFAGMPCGIMDQFISLMGQKGHALLIDCRSLETSLVPLSDPKLAVLITNSNVRHSLASSEYPVRRRQCEEVARALGKESLREVQLEELEAARDLVSKEGFRRARHVVGEIRRTAQAAAALRRGDYRAFGRLMVESHRSLRDDYEVSCPELDQLVEAALAVPGVYGSRMTGGGFSGCTVTLLEASAAPHAMRHIQEHYGGTATFYLSQAADGAKVLCL,seq_7d1eddc2fe62f043,nadph +fold1_WT_idx001378,test,CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,MDSLVVLVLCLSCLLLLSLWRQSSGRGKLPPGPTPLPVIGNILQIGIKDISKSLTNLSKVYGPVFTLYFGLKPIVVLHGYEAVKEALIDLGEEFSGRGIFPLAERANRGFGIVFSNGKKWKEIRRFSLMTLRNFGMGKRSIEDRVQEEARCLVEELRKTKASPCDPTFILGCAPCNVICSIIFHKRFDYKDQQFLNLMEKLNENIKILSSPWIQICNNFSPIIDYFPGTHNKLLKNVAFMKSYILEKVKEHQESMDMNNPQDFIDCFLMKMEKEKHNQPSEFTIESLENTAVDLFGAGTETTSTTLRYALLLLLKHPEVTAKVQEEIERVIGRNRSPCMQDRSHMPYTDAVVHEVQRYIDLLPTSLPHAVTCDIKFRNYLIPKGTTILISLTSVLHDNKEFPNPEMFDPHHFLDEGGNFKKSKYFMPFSAGKRICVGEALAGMELFLFLTSILQNFNLKSLVDPKNLDTTPVVNGFASVPPFYQLCFIPV,seq_40575e63939ceb3a,nadph +fold1_WT_idx001391,test,CC1=CC[C@@]23C[C@@H]1C(C)(C)[C@@H]2CC[C@H]3C,MQFFSLVSIFLFLSFLFLLRKWKNSNSQSKKLPPGPWKLPLLGSMLHMVGGLPHHVLRDLAKKYGPLMHLQLGEVSAVVVTSPDMAKEVLKTHDIAFASRPKLLAPEIVCYNRSDIAFCPYGDYWRQMRKICVLEVLSAKNVRSFSSIRRDEVLRLVNFVRSSTSEPVNFTERLFLFTSSMTCRSAFGKVFKEQETFIQLIKEVIGLAGGFDVADIFPSLKFLHVLTGMEGKIMKAHHKVDAIVEDVINEHKKNLAMGKTNGALGGEDLIDVLLRLMNDGGLQFPITNDNIKAIIFDMFAAGTETSSSTLVWAMVQMMRNPTILAKAQAEVREAFKGKETFDENDVEELKYLKLVIKETLRLHPPVPLLVPRECREETEINGYTIPVKTKVMVNVWALGRDPKYWDDADNFKPERFEQCSVDFIGNNFEYLPFGGGRRICPGISFGLANVYLPLAQLLYHFDWKLPTGMEPKDLDLTELVGVTAARKSDLMLVATPYQPSRE,seq_ba5dec3354d73a7c,hydroxyacetone +fold1_WT_idx001398,test,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C,MWELVALLLLTLAYLFWPKRRCPGAKYPKSLLSLPLVGSLPFLPRHGHMHNNFFKLQKKYGPIYSVRMGTKTTVIVGHHQLAKEVLIKKGKDFSGRPQMATLDIASNNRKGIAFADSGAHWQLHRRLAMATFALFKDGDQKLEKIICQEISTLCDMLATHNGQSIDISFPVFVAVTNVISLICFNTSYKNGDPELNVIQNYNEGIIDNLSKDSLVDLVPWLKIFPNKTLEKLKSHVKIRNDLLNKILENYKEKFRSDSITNMLDTLMQAKMNSDNGNAGPDQDSELLSDNHILTTIGDIFGAGVETTTSVVKWTLAFLLHNPQVKKKLYEEIDQNVGFSRTPTISDRNRLLLLEATIREVLRLRPVAPMLIPHKANVDSSIGEFAVDKGTEVIINLWALHHNEKEWHQPDQFMPERFLNPAGTQLISPSVSYLPFGAGPRSCIGEILARQELFLIMAWLLQRFDLEVPDDGQLPSLEGIPKVVFLIDSFKVKIKVRQAWREAQAEGST,seq_8f81f82191ff79c4,phenylglyoxal +fold1_WT_idx001401,test,C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12,MWKLWRAEEGAAALGGALFLLLFALGVRQLLKQRRPMGFPPGPPGLPFIGNIYSLAASSELPHVYMRKQSQVYGEIFSLDLGGISTVVLNGYDVVKECLVHQSEIFADRPCLPLFMKMTKMGGLLNSRYGRGWVDHRRLAVNSFRYFGYGQKSFESKILEETKFFNDAIETYKGRPFDFKQLITNAVSNITNLIIFGERFTYEDTDFQHMIELFSENVELAASASVFLYNAFPWIGILPFGKHQQLFRNAAVVYDFLSRLIEKASVNRKPQLPQHFVDAYLDEMDQGKNDPSSTFSKENLIFSVGELIIAGTETTTNVLRWAILFMALYPNIQGQVQKEIDLIMGPNGKPSWDDKCKMPYTEAVLHEVLRFCNIVPLGIFHATSEDAVVRGYSIPKGTTVITNLYSVHFDEKYWRDPEVFHPERFLDSSGYFAKKEALVPFSLGRRHCLGEHLARMEMFLFFTALLQRFHLHFPHELVPDLKPRLGMTLQPQPYLICAERR,seq_23eefe4961684291,phenylglyoxal +fold1_WT_idx001407,test,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O,MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSIIFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQMEYLDMVVNETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFSKKNKDNIDPYIYTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLGGLLQPEKPVVLKVESRDGTVSGA,seq_196728683f61132c,glyceraldehyde +fold1_WT_idx001409,test,Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1,MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSIIFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQMEYLDMVVNETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFSKKNKDNIDPYIYTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLGGLLQPEKPVVLKVESRDGTVSGA,seq_196728683f61132c,d-xylose +fold1_MD_idx001413,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKVLVINAGTSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,seq_6c3eeb0d3be514dd,4-hydroxy-2-nonenal +fold1_MD_idx001415,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKVLVINAGSTSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,seq_5f2a2acd9606db94,4-bromophenylglyoxal +fold1_WT_idx001418,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MWKLWRAEEGAAALGGALFLLLFALGVRQLLKQRRPMGFPPGPPGLPFIGNIYSLAASSELPHVYMRKQSQVYGEIFSLDLGGISTVVLNGYDVVKECLVHQSEIFADRPCLPLFMKMTKMGGLLNSRYGRGWVDHRRLAVNSFRYFGYGQKSFESKILEETKFFNDAIETYKGRPFDFKQLITNAVSNITNLIIFGERFTYEDTDFQHMIELFSENVELAASASVFLYNAFPWIGILPFGKHQQLFRNAAVVYDFLSRLIEKASVNRKPQLPQHFVDAYLDEMDQGKNDPSSTFSKENLIFSVGELIIAGTETTTNVLRWAILFMALYPNIQGQVQKEIDLIMGPNGKPSWDDKCKMPYTEAVLHEVLRFCNIVPLGIFHATSEDAVVRGYSIPKGTTVITNLYSVHFDEKYWRDPEVFHPERFLDSSGYFAKKEALVPFSLGRRHCLGEHLARMEMFLFFTALLQRFHLHFPHELVPDLKPRLGMTLQPQPYLICAERR,seq_23eefe4961684291,1-naphthaldehyde +fold1_WT_idx001423,test,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MAAVVLENGVLSRKLSDFGQETSYIEDNSNQNGAISLIFSLKEEVGALAKVLRLFEENDINLTHIESRPSRLNKDEYEFFTYLDKRTKPVLGSIIKSLRNDIGATVHELSRDKEKNTVPWFPRTIQELDRFANQILSYGAELDADHPGFKDPVYRARRKQFADIAYNYRHGQPIPRVEYTEEEKQTWGTVFRTLKALYKTHACYEHNHIFPLLEKYCGFREDNIPQLEDVSQFLQTCTGFRLRPVAGLLSSRDFLGGLAFRVFHCTQYIRHGSKPMYTPEPDICHELLGHVPLFSDRSFAQFSQEIGLASLGAPDEYIEKLATIYWFTVEFGLCKEGDSIKAYGAGLLSSFGELQYCLSDKPKLLPLELEKTACQEYSVTEFQPLYYVAESFSDAKEKVRTFAATIPRPFSVRYDPYTQRVEVLDNTQQLKILADSINSEVGILCNALQKIKS,seq_4ca00a09673024c1,p-nitrobenzaldehyde +fold1_MD_idx001426,test,CC(=O)[O-],MKVLVINAGSASLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,seq_1f984425d87ab022,d-glucose +fold1_WT_idx001427,test,N[C@@H](Cc1ccccc1)C(=O)O,MPTPSAPSPQPKGFRRAVSEQDAKQAEAVTSPRFIGRRQSLIEDARKEREAAAAAAAAAVASSEPGNPLEAVVFEERDGNAVLNLLFSLRGTKPSSLSRAVKVFETFEAKIHHLETRPAQRPLAGSPHLEYFVRFEVPSGDLAALLSSVRRVSDDVRSAREDKVPWFPRKVSELDKCHHLVTKFDPDLDLDHPGFSDQVYRQRRKLIAEIAFQYKHGEPIPHVEYTAEEIATWKEVYVTLKGLYATHACREHLEGFQLLERYCGYREDSIPQLEDVSRFLKERTGFQLRPVAGLLSARDFLASLAFRVFQCTQYIRHASSPMHSPEPDCCHELLGHVPMLADRTFAQFSQDIGLASLGASDEEIEKLSTVYWFTVEFGLCKQNGELKAYGAGLLSSYGELLHSLSEEPEVRAFDPDTAAVQPYQDQTYQPVYFVSESFNDAKDKLRNYASRIQRPFSVKFDPYTLAIDVLDSPHTIQRSLEGVQDELHTLAHALSAIS,seq_d6d9df851a78c4a6,d-glucose +fold1_MD_idx001428,test,CC(=O)[O-],MKVLVINAGSSSLRYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,seq_167bc015ec4d8f39,d-glucose +fold1_MD_idx001433,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPAHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,seq_dd23d0a3443b0c05,glyceraldehyde +fold1_MD_idx001438,test,CC(=O)OP(=O)(O)O,MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVAHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,seq_527b198a961bcb44,9-cis-retinal +fold1_WT_idx001438,test,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,MSLIATVGPTGGVKNRLNIVDFVKNEKFFTLYVRSLELLQAKEQHDYSSFFQLAGIHGLPFTEWAKERPSMNLYKAGYCTHGQVLFPTWHRTYLSVLEQILQGAAIEVAKKFTSNQTDWVQAAQDLRQPYWDWGFELMPPDEVIKNEEVNITNYDGKKISVKNPILRYHFHPIDPSFKPYGDFATWRTTVRNPDRNRREDIPGLIKKMRLEEGQIREKTYNMLKFNDAWERFSNHGISDDQHANSLESVHDDIHVMVGYGKIEGHMDHPFFAAFDPIFWLHHTNVDRLLSLWKAINPDVWVTSGRNRDGTMGIAPNAQINSETPLEPFYQSGDKVWTSASLADTARLGYSYPDFDKLVGGTKELIRDAIDDLIDERYGSKPSSGARNTAFDLLADFKGITKEHKEDLKMYDWTIHVAFKKFELKESFSLLFYFASDGGDYDQENCFVGSINAFRGTAPETCANCQDNENLIQEGFIHLNHYLARDLESFEPQDVHKFLKEKGLSYKLYSRGDKPLTSLSVKIEGRPLHLPPGEHRPKYDHTQARVVFDDVAVHVIN,seq_58aa359f3783d276,9-cis-retinal +fold1_MD_idx001445,test,CCC(=O)[O-],MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTALEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,seq_11dad720cbc32e9a,dimethylglyoxal +fold1_WT_idx001455,test,COc1ccccc1O,MSRQSISLRFPLLLLLLSPSPVFSADPGAPAPVNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPEIWTWLRTTLRPSPSFIHFLLTHGRWLWDFVNATFIRDTLMRLVLTVRSNLIPSPPTYNIAHDYISWESFSNVSYYTRILPSVPRDCPTPMDTKGKKQLPDAEFLSRRFLLRRKFIPDPQSTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDNLERQYQLRLFKDGKLKYQMLNGEVYPPSVEEAPVLMHYPRGIPPQSQMAVGQEVFGLLPGLMLYATIWLREHNRVCDLLKAEHPTWGDEQLFQTARLILIGETIKIVIEEYVQQLSGYFLQLKFDPELLFGAQFQYRNRIAMEFNQLYHWHPLMPDSFRVGPQDYSYEQFLFNTSMLVDYGVEALVDAFSRQPAGRIGGGRNIDHHILHVAVDVIKESRVLRLQPFNEYRKRFGMKPYTSFQELTGEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEMGAPFSLKGLLGNPICSPEYWKASTFGGEVGFNLVKTATLKKLVCLNTKTCPYVSFHVPDPRQEDRPGVERPPTEL,seq_4b37b103e77d7311,5alpha-androstane-3alpha-ol-17-one +fold1_WT_idx001456,test,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-],MLARALLLCAVLALSHTANPCCSHPCQNRGVCMSVGFDQYKCDCTRTGFYGENCSTPEFLTRIKLFLKPTPNTVHYILTHFKGFWNVVNNIPFLRNAIMSYVLTSRSHLIDSPPTYNADYGYKSWEAFSNLSYYTRALPPVPDDCPTPLGVKGKKQLPDSNEIVEKLLLRRKFIPDPQGSNMMFAFFAQHFTHQFFKTDHKRGPAFTNGLGHGVDLNHIYGETLARQRKLRLFKDGKMKYQIIDGEMYPPTVKDTQAEMIYPPQVPEHLRFAVGQEVFGLVPGLMMYATIWLREHNRVCDVLKQEHPEWGDEQLFQTSRLILIGETIKIVIEDYVQHLSGYHFKLKFDPELLFNKQFQYQNRIAAEFNTLYHWHPLLPDTFQIHDQKYNYQQFIYNNSILLEHGITQFVESFTRQIAGRVAGGRNVPPAVQKVSQASIDQSRQMKYQSFNEYRKRFMLKPYESFEELTGEKEMSAELEALYGDIDAVELYPALLVEKPRPDAIFGETMVEVGAPFSLKGLMGNVICSPAYWKPSTFGGEVGFQIINTASIQSLICNNVKGCPFTSFSVPDPELIKTVTINASSSRSGLDDINPTVLLKERSTEL,seq_5861ed3ca30854e8,5alpha-androstane-3alpha-ol-17-one +fold1_WT_idx001457,test,C[N+](C)(C)[C@@H](Cc1cnc[nH]1)C(=O)[O-],MPSAESMTPSSALGQLKATGQHVLSKLQQQTSNADIIDIRRVAVEINLKTEITSMFRPKDGPRQLPTLLLYNERGLQLFERITYLEEYYLTNDEIKILTKHATEMASFIPSGAMIIELGSGNLRKVNLLLEALDNAGKAIDYYALDLSREELERTLAQVPSYKHVKCHGLLGTYDDGRDWLKAPENINKQKCILHLGSSIGNFNRSDAATFLKGFTDVLGPNDKMLIGVDACNDPARVYHAYNDKVGITHEFILNGLRNANEIIGETAFIEGDWRVIGEYVYDEEGGRHQAFYAPTRDTMVMGELIRSHDRIQIEQSLKYSKEESERLWSTAGLEQVSEWTYGNEYGLHLLAKSRMSFSLIPSVYARSALPTLDDWEALWATWDVVTRQMLPQEELLEKPIKLRNACIFYLGHIPTFLDIQLTKTTKQAPSEPAHFCKIFERGIDPDVDNPELCHAHSEIPDEWPPVEEILTYQETVRSRLRGLYAHGIANIPRNVGRAIWVGFEHELMHIETLLYMMLQSDKTLIPTHIPRPDFDKLARKAESERVPNQWFKIPAQEITIGLDDPEDGSDINKHYGWDNEKPPRRVQVAAFQAQGRPITNEEYAQYLLEKNIDKLPASWARLDNENISNGTTNSVSGHHSNRTSKQQLPSSFLEKTAVRTVYGLVPLKHALDWPVFASYDELAGCAAYMGGRIPTFEETRSIYAYADALKKKKEAERQLGRTVPAVNAHLTNNGVEITPPSSPSSETPAESSSPSDSNTTLITTEDLFSDLDGANVGFHNWHPMPITSKGNTLVGQGELGGVWEWTSSVLRKWEGFEPMELYPGYTADFFDEKHNIVLGGSWATHPRIAGRKSFVNWYQRNYPYAWVGARVVRDL,seq_ccc24770f99d8fc2,5alpha-androstane-3alpha-ol-17-one +fold1_WT_idx001462,test,[Cu+2],MNLEKFVDELPIPEVAEPVKKNPRQTYYEIAMEEVFLKVHRGLPPTKLWTYNGSLPGPTIKANRNEKVKVKWMNKLPLKHFLPVDHTIHAGHHDEPEVKTVVHLHGGVTPASSDGYPEAWFSRDFEATGPFFEREVYEYPNHQQACTLWYHDHAMALTRLNVYAGLAGFYLISDAFEKSLELPKDEYDIPLMIMDRTFQEDGALFYPSRPNNTPEESDLPDPSIVPFFCGETILVNGKVWPYLEVEPRKYRFRILNASNTRTYELHLDNDATILQIGSDGGFLPRPVQHQSFSIAPAERFDVIIDFSAYENKTIVLKNTAGCGQEVNPETDANIMQFKVTRPLKGRAAKTLRPIFKPLPPLRPSRADNERTLTLTGTQDKYGRPILLLDNRFWNDPVTENPRLGSVEVWNIVNPTRGTHPIHLHLVQFRVIDRRPFDTDIYQSTGEIVYTGPNEAPPLHEQGYKDTIQAHAGEVIRIIARFVPYSGRYVWHCHILEHEDYDMMRPMDII,seq_bdb1af3a719b7435,nad+ +fold1_WT_idx001467,test,[Cd+2],MTTAVTAAVSFPSTKTTSLSARSSSVISPDKISYKKVPLYYRNVSATGKMGPIRAQIASDVEAPPPAPAKVEKHSKKMEEGITVNKFKPKTPYVGRCLLNTKITGDDAPGETWHMVFSHEGEIPYREGQSVGVIPDGEDKNGKPHKLRLYSIASSALGDFGDAKSVSLCVKRLIYTNDAGETIKGVCSNFLCDLKPGAEVKLTGPVGKEMLMPKDPNATIIMLGTGTGIAPFRSFLWKMFFEKHDDYKFNGLAWLFLGVPTSSSLLYKEEFEKMKEKAPDNFRLDFAVSREQTNEKGEKMYIQTRMAQYAVELWEMLKKDNTYFYMCGLKGMEKGIDDIMVSLAAAEGIDWIEYKRQLKKAEQWNVEVY,seq_2cbfe12dd029749e,nadph +fold1_WT_idx001471,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MSTSTFATSCTLLGNVRTTQASQTAVKSPSSLSFFSQVTKVPSLKTSKKLDVSAMAVYKVKLVGPEGEEHEFDAPDDAYILDAAETAGVELPYSCRAGACSTCAGKIESGSVDQSDGSFLDDGQQEEGYVLTCVSYPKSDCVIHTHKEGDLY,seq_5bf42022c7989a17,"5alpha-androstane-3,17-dione" +fold1_WT_idx001472,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,VAVGASKVLCMSVQQASRSKVSVAPLHLESAKEPPLNTYKPKEPFTATIVSVESLVGPKAPGETCHIVIDHGGNVPYWEGQSYGVIPPGENPKKPGAPQNVRLYSIASTRYGDNFDGRTGSLCVRRAVYYDPETGKEDPSKNGVCSNFLCNSKPGDKIQLTGPSGKIMLLPEEDPNATHIMIATGTGVAPFRGYLRRMFMEDVPNYRFGGLAWLFLGVANSDSLLYDEEFTSYLKQYPDNFRYDKALSREQKNRSGGKMYVQDKIEEYSDEIFKLLDGGAHIYFCGLKGMMPGIQDTLKKVAERRGESWDQKLAQLKKNKQWHVEVY,seq_4c00cbc83c5b310a,"5beta-androstane-3,17-dione" +fold1_WT_idx001474,test,O=[N+]([O-])c1ccc(-[n+]2nc(-c3ccccc3)nn2-c2ccc(I)cc2)cc1.[Cl-],VAVGASKVLCMSVQQASRSKVSVAPLHLESAKEPPLNTYKPKEPFTATIVSVESLVGPKAPGETCHIVIDHGGNVPYWEGQSYGVIPPGENPKKPGAPQNVRLYSIASTRYGDNFDGRTGSLCVRRAVYYDPETGKEDPSKNGVCSNFLCNSKPGDKIQLTGPSGKIMLLPEEDPNATHIMIATGTGVAPFRGYLRRMFMEDVPNYRFGGLAWLFLGVANSDSLLYDEEFTSYLKQYPDNFRYDKALSREQKNRSGGKMYVQDKIEEYSDEIFKLLDGGAHIYFCGLKGMMPGIQDTLKKVAERRGESWDQKLAQLKKNKQWHVEVY,seq_4c00cbc83c5b310a,p-nitrobenzaldehyde +fold1_WT_idx001477,test,CC=O,MTKKIKCALIGPGNIGTDLLAKLQRSPVLEPIWMVGIDPESDGLKRAREMGIKTTADGVDGLIPHMQADGVQIVFDATSAYVHADNSRKVNALGALMIDLTPAAIGPFCVPTVNLKEHVGKGEMNVNMVTCGGQATIPMVAAVSRVQPVAYGEIVATVSSKSAGPGTRKNIDEFTRTTAGAVEKVGGAKKGKAIIILNPAEPPLIMRDTVHCLLESEPDQAKITESIHAMIKEVQKYVPGYKLVNGPVFDGLRVSVYLEVEGLGDYLPKYAGNLDIMTAAAARTAEMFAEEILAGQLTLQPVHA,seq_a17b6428cb58ff27,"9,10-phenanthroquinone" +fold1_MD_idx001483,test,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MSLSNKLTLDKLDVKGKRVVMRVDFNVPMKNNQITNNQRIKAAVPSIKFCLDNGAKSVVLMSHLGRPDGVPMPDKYSLEPVAVELKSLLGKDVLFLKDCVGPEVEKACANPAAGSVILLENLRFHVEEEGKGKDASGNKVKAEPAKIEAFRASLSKLGDVYVNDAFGTAHRAHSSMVGVNLPQKAGGFLMKKELNYFAKALESPERPFLAILGGAKVADKIQLINNMLDKVNEMIIGGGMAFTFLKVLNNMEIGTSLFDEEGAKIVKDLMSKAEKNGVKITLPVDFVTADKFDENAKTGQATVASGIPAGWMGLDCGPESSKKYAEAVTRAKQIVWQGPVGVFEWEAFARGTKALMDEVVKATSRGCITIIGGGDTATCCAKWNTEDKVSHVSTGGGASLELLEGKVLPGVDALSNI,seq_e2ce3433c78384a0,nadp+ +fold1_WT_idx001488,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MKRVGLIGWRGMVGSVLMQRMLEERDFDLIEPVFFTTSNVGGQGPEVGKDIAPLKDAYSIDELKTLDVILTCQGGDYTSEVFPKLREAGWQGYWIDAASSLRMEDDAVIVLDPVNRKVIDQALDAGTRNYIGGNCTVSLMLMALGGLFDAGLVEWMSAMTYQAASGAGAQNMRELLKQMGAAHASVADDLANPASAILDIDRKVAETLRSEAFPTEHFGAPLGGSLIPWIDKELPNGQSREEWKAQAETNKILARFKNPIPVDGICVRVGAMRCHSQALTIKLNKDVPLTDIEGLISQHNPWVKLVPNHREVSVRELTPAAVTGTLSVPVGRLRKLNMGSQYLGAFTVGDQLLWGAAEPLRRMLRILLER,seq_c0fe9e260c90f7a4,nadp+ +fold1_WT_idx001492,test,O=P([O-])([O-])[O-],MSQQFNVAIFGATGAVGETMLEVLQEREFPVDELFLLASERSEGKTYRFNGKTVRVQNVEEFDWSQVHIALFSAGGELSAKWAPIAAEAGVVVIDNTSHFRYDYDIPLVVPEVNPEAIAEFRNRNIIANPNCSTIQMLVALKPIYDAVGIERINVTTYQSVSGAGKAGIDELAGQTAKLLNGYPAETNTFSQQIAFNCIPQIDQFMDNGYTKEEMKMVWETQKIFNDPSIMVNPTCVRVPVFYGHAEAVHVETRAPIDAEQVMDMLEQTDGIELFRGADFPTQVRDAGGKDHVLVGRVRNDISHHSGINLWVVADNVRKGAATNAVQIAELLVRDYF,seq_9b7b03a5c0a91ca9,nadp+ +fold1_WT_idx001499,test,O=C[C@H](O)COP(=O)(O)O,MTVRVAINGFGRIGRNVVRALYESGRRAEITVVAINELADAAGMAHLLKYDTSHGRFAWEVRQERDQLFVGDDAIRVLHERSLQSLPWRELGVDVVLDCTGVYGSREHGEAHIAAGAKKVLFSHPGSNDLDATVVYGVNQDQLRAEHRIVSNASCTTNCIIPVIKLLDDAYGIESGTVTTIHSAMHDQQVIDAYHPDLRRTRAASQSIIPVDTKLAAGITRFFPQFNDRFEAIAVRVPTINVTAIDLSVTVKKPVKANEVNLLLQKAAQGAFHGIVDYTELPLVSVDFNHDPHSAIVDGTQTRVSGAHLIKTLVWCDNEWGFANRMLDTTLAMATVAFR,seq_65a0c87b1e045087,nadph +fold1_WT_idx001500,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MTVRVAINGFGRIGRNVVRALYESGRRAEITVVAINELADAAGMAHLLKYDTSHGRFAWEVRQERDQLFVGDDAIRVLHERSLQSLPWRELGVDVVLDCTGVYGSREHGEAHIAAGAKKVLFSHPGSNDLDATVVYGVNQDQLRAEHRIVSNASCTTNCIIPVIKLLDDAYGIESGTVTTIHSAMHDQQVIDAYHPDLRRTRAASQSIIPVDTKLAAGITRFFPQFNDRFEAIAVRVPTINVTAIDLSVTVKKPVKANEVNLLLQKAAQGAFHGIVDYTELPLVSVDFNHDPHSAIVDGTQTRVSGAHLIKTLVWCDNEWGFANRMLDTTLAMATVAFR,seq_65a0c87b1e045087,nadph +fold1_MD_idx001504,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MALVVQKYGGTSVGDLERIHKVAQRIAHYREKGHRLAVVVSAMGHTTDELIALAKRVNPRPPFRELDLLTTTGEQVSVALLSMQLWAMGIPAKGFVQHQIGITTDGRYGDARILEVNPARIREALDQGFVAVIAGFMGTTPEGEITTLGRGGSATTAVAIAAALGAKECEIYTDTEGVYTTDPHLIPEARKLSVIGYDQMLEMAALGARVLHPRAVYYAKRYGVVLHVRSSFSYNPGTLVKEVAMEMDKAVTGVALDLDHAQIGLIGIPDQPGIAAKVFQALAERGIAVDMIIQGVPGHDPSRQQMAFTVKKDFAQEALEALEPVLAEIGGEAILRPDIAKVSIVGVGLASTPEVPAKMFQAVASTGANIEMIATSEVRISVIIPAEYAEAALRAVHQAFELDKA,seq_a61c5fc08e9565dd,nadp+ +fold1_WT_idx001515,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MASHAALAPSRIPASTRLASKASQQYSFLTQCSFKRLDVADFSGLRSSNSVTFTREASFHDVIAAQLTTKPTGAAPVRGETVAKLKVAINGFGRIGRNFLRCWHGRKDSPLDVVVVNDSGGVKSATHLLKYDSILGTFKADVKIIDNETFSIDGKPIKVVSNRDPLKLPWAELGIDIVIEGTGVFVDGPGAGKHIQAGAKKVIITAPAKGSDIPTYVVGVNEKDYGHDVANIISNASCTTNCLAPFVKVLDEELGIVKGTMTTTHSYTGDQRLLDASHRDLRRARAAALNIVPTSTGAAKAVSLVLPQLKGKLNGIALRVPTPNVSVVDLVVNIEKVGVTAEDVNNAFRKAAAGPLKGVLDVCDIPLVSVDFRCSDFSSTIDSSLTMVMGGDMVKVVAWYDNEWGYSQRVVDLADLVANKWPGLEGSVASGDPLEDFCKDNPADEECKLYE,seq_c876b6a1aa47cfd0,nadp+ +fold1_WT_idx001516,test,NCCCC=O,MQHKLLINGELVSGEGEKQPVYNPATGDVLLEIAEASAEQVDAAVRAADAAFAEWGQTTPKVRAECLLKLADVIEENGQVFAELESRNCGKPLHSAFNDEIPAIVDVFRFFAGAARCLNGLAAGEYLEGHTSMIRRDPLGVVASIAPWNYPLMMAAWKLAPALAAGNCVVLKPSEITPLTALKLAELAKDIFPAGVINILFGRGKTVGDPLTGHPKVRMVSLTGSIATGEHIISHTASSIKRTHMELGGKAPVIVFDDADIEAVVEGVRTFGYYNAGQDCTAACRIYAQKGIYDTLVEKLGAAVATLKSGAPDDESTELGPLSSLAHLERVGKAVEEAKATGHIKVITGGEKRKGNGYYYAPTLLAGALQDDAIVQKEVFGPVVSVTPFDNEEQVVNWANDSQYGLASSVWTKDVGRAHRVSARLQYGCTWVNTHFMLVSEMPHGGQKLSGYGKDMSLYGLEDYTVVRHVMVKH,seq_bc3cd622be610654,nadp+ +fold1_WT_idx001520,test,CC(C)C(=O)C(=O)O,MAVVAAAAGWLLRLRAAGAEGHWRRLPGAGLARGFLHPAATVEDAAQRRQVAHFTFQPDPEPREYGQTQKMNLFQSVTSALDNSLAKDPTAVIFGEDVAFGGVFRCTVGLRDKYGKDRVFNTPLCEQGIVGFGIGIAVTGATAIAEIQFADYIFPAFDQIVNEAAKYRYRSGDLFNCGSLTIRSPWGCVGHGALYHSQSPEAFFAHCPGIKVVIPRSPFQAKGLLLSCIEDKNPCIFFEPKILYRAAAEEVPIEPYNIPLSQAEVIQEGSDVTLVAWGTQVHVIREVASMAKEKLGVSCEVIDLRTIIPWDVDTICKSVIKTGRLLISHEAPLTGGFASEISSTVQEECFLNLEAPISRVCGYDTPFPHIFEPFYIPDKWKCYDALRKMINY,seq_d8a8020dc17dfcce,2-dehydro-d-gluconate +fold1_MD_idx001526,test,CN(CC(=O)O)C(=N)NP(=O)(O)O,MVDQATLDKLEAGFKKLQEASDCKSLLKKHLTKDVFDSIKNKKTGMGATLLDVIQSGVENLPGHPDSGVGIYAPDAESYRTFGPLFDPIIDDYHGGFKLTDKHPPKEWGDINTLVDLDPGGQFIISTRVRCGRSLQGYPFNPCLTAEQYKEMEEKVSSTLSSMEDELKGTYYPLTGMSKATQQQLIDDHFLFKEGDRFLQTANACRYWPTGRGIFHNDAKTFLVWVNEEDHLRIISMQKGGDLKTVYKRLVTAVDNIESKLPFSHDDRFGFLTFCPTNLGTTMRASVHIQLPKLAKDRKVLEDIASKFNLQVRGTRGEHTESEGGVYDISNKRRLGLTEYQAVREMQDGILEMIKMEKAAA,seq_d2122273b759ea31,nad+ +fold1_MD_idx001533,test,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MTAIAPVITIDGPSGAGKGTLCKAMAEALQWHLLDSGAIYRVLALAALHHHVDVASEDALVPLASHLDVRFVSTNGNLEVILEGEDVSGEIRTQEVANAASQVAAFPRVMEALLRRQRAFRELPGLIADGRDMGTVVFPDAPVKIFLDASSEERAHRRMLQLQEKGFSVNFERLLAEIKERDDRDRNRAVAPLVPAADALVLDSTTLSIEQVIEKALQYARQKLALA,seq_0cc3e7f42ddab52f,udpglucose +fold1_MD_idx001537,test,N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(O)n1,MTAIAPVITIDGPSGAGKGTLCKAMAEALQWHLLDSGAIYRVLALAALHHHVDVASEDALVPLASHLDVRFVSTNGNLEVILEGEDVSGEIRTQEVANAASQVAAFPRVREALLRRQRAFRELPGLIADGRSMGTVVFPDAPVKIFLDASSEERAHRRMLQLQEKGFSVNFERLLAEIKERDDRDRNRAVAPLVPAADALVLDSTTLSIEQVIEKALQYARQKLALA,seq_3a4a70d91c9692cb,nad+ +fold1_WT_idx001538,test,O=CCc1ccccc1,MLRAAARFGPRLGRRLLSAAATQAVPAPNQQPEVFCNQIFINNEWHDAVSRKTFPTVNPSTGEVICQVAEGDKEDVDKAVKAARAAFQLGSPWRRMDASHRGRLLNRLADLIERDRTYLAALETLDNGKPYVISYLVDLDMVLKCLRYYAGWADKYHGKTIPIDGDFFSYTRHEPVGVCGQIIPWNFPLLMQAWKLGPALATGNVVVMKVAEQTPLTALYVANLIKEAGFPPGVVNIVPGFGPTAGAAIASHEDVDKVAFTGSTEIGRVIQVAAGSSNLKRVTLELGGKSPNIIMSDADMDWAVEQAHFALFFNQGQCCCAGSRTFVQEDIYDEFVERSVARAKSRVVGNPFDSKTEQGPQVDETQFKKILGYINTGKQEGAKLLCGGGIAADRGYFIQPTVFGDVQDGMTIAKEEIFGPVMQILKFKTIEEVVGRANNSTYGLAAAVFTKDLDKANYLSQALQAGTVWVNCYDVFGAQSPFGGYKMSGSGRELGEYGLQAYTEVKTVTVKVPQKNS,seq_5efb339055093f87,tropinone +fold1_WT_idx001540,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MLRAAARFGPRLGRRLLSAAATQAVPAPNQQPEVFCNQIFINNEWHDAVSRKTFPTVNPSTGEVICQVAEGDKEDVDKAVKAARAAFQLGSPWRRMDASHRGRLLNRLADLIERDRTYLAALETLDNGKPYVISYLVDLDMVLKCLRYYAGWADKYHGKTIPIDGDFFSYTRHEPVGVCGQIIPWNFPLLMQAWKLGPALATGNVVVMKVAEQTPLTALYVANLIKEAGFPPGVVNIVPGFGPTAGAAIASHEDVDKVAFTGSTEIGRVIQVAAGSSNLKRVTLELGGKSPNIIMSDADMDWAVEQAHFALFFNQGQCCCAGSRTFVQEDIYDEFVERSVARAKSRVVGNPFDSKTEQGPQVDETQFKKILGYINTGKQEGAKLLCGGGIAADRGYFIQPTVFGDVQDGMTIAKEEIFGPVMQILKFKTIEEVVGRANNSTYGLAAAVFTKDLDKANYLSQALQAGTVWVNCYDVFGAQSPFGGYKMSGSGRELGEYGLQAYTEVKTVTVKVPQKNS,seq_5efb339055093f87,nad+ +fold1_WT_idx001545,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSSSGTPDLPVLLTDLKIQYTKIFINNEWHDSVSGKKFPVFNPATEEELCQVEEGDKEDVDKAVKAARQAFQIGSPWRTMDASERGRLLYKLADLIERDRLLLATMESMNGGKLYSNAYLNDLAGCIKTLRYCAGWADKIQGRTIPIDGNFFTYTRHEPIGVCGQIIPWNFPLVMLIWKIGPALSCGNTVVVKPAEQTPLTALHVASLIKEAGFPPGVVNIVPGYGPTAGAAISSHMDIDKVAFTGSTEVGKLIKEAAGKSNLKRVTLELGGKSPCIVLADADLDNAVEFAHHGVFYHQGQCCIAASRIFVEESIYDEFVRRSVERAKKYILGNPLTPGVTQGPQIDKEQYDKILDLIESGKKEGAKLECGGGPWGNKGYFVQPTVFSNVTDEMRIAKEEIFGPVQQIMKFKSLDDVIKRANNTFYGLSAGVFTKDIDKAITISSALQAGTVWVNCYGVVSAQCPFGGFKMSGNGRELGEYGFHEYTEVKTVTVKISQKNS,seq_e7d06c2ec444ae0f,nadh +fold1_WT_idx001549,test,CCC=O,MSSPAQPAVPAPLANLKIQHTKIFINNEWHDSVSGKKFPVLNPATEEVICHVEEGDKADVDKAVKAARQAFQIGSPWRTMDASERGRLLNKLADLMERDRLLLATIEAINGGKVFANAYLSDLGGSIKALKYCAGWADKIHGQTIPSDGDIFTFTRREPIGVCGQIIPWNFPLLMFIWKIGPALSCGNTVVVKPAEQTPLTALHMASLIKEAGFPPGVVNIVPGYGPTAGAAISSHMDVDKVAFTGSTQVGKLIKEAAGKSNLKRVTLELGGKSPCIVFADADLDIAVEFAHHGVFYHQGQCCVAASRIFVEESVYDEFVRKSVERAKKYVLGNPLTQGINQGPQIDKEQHDKILDLIESGKKEGAKLECGGGRWGNKGFFVQPTVFSNVTDEMRIAKEEIFGPVQQIMKFKSIDDVIKRANNTTYGLAAGVFTKDLDRAITVSSALQAGVVWVNCYMILSAQCPFGGFKMSGNGRELGEHGLYEYTELKTVAMKISQKNS,seq_e12114bda7d536a2,"5alpha-androstane-3alpha,17beta-diol" +fold1_WT_idx001556,test,CCCCCC=O,MSVITEQNTYLNFINGEWVKSQSGDMVKVENPADVNDIVGYVQNSTAEDVERAVTAANEAKTAWRKLTGAERGQYLYKTADIMEQRLEEIAACATREMGKTLPEAKGETARGIAILRYYAGEGMRKTGDVIPSTDKDALMFTTRVPLGVVGVISPWNFPVAIPIWKMAPALVYGNTVVIKPATETAVTCAKIIACFEEAGLPAGVINLVTGPGSVVGQGLAEHDGVNAVTFTGSNQVGKIIGQAALARGAKYQLEMGGKNPVIVADDADLEAAAEAVITGAFRSTGQKCTATSRVIVQSGIYERFKEKLLQRTKDITIGDSLKEDVWMGPIASKNQLDNCLSYIEKGKQEGASLLIGGEKLENGKYQNGYYVQPAIFDNVTSEMTIAQEEIFGPVIALIKVDSIEEALNIANDVKFGLSASIFTENIGRMLSFIDEIDAGLVRINAESAGVELQAPFGGMKQSSSHSREQGEAAKDFFTAIKTVFVKP,seq_5703aa9c6e784051,nadp+ +fold1_MD_idx001567,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MPFPVTTQGSQQTQPPQKHYGITSPISLAAPKETDCLLTQKLVETLKPFGVFEEEEELQRRILILGKLNNLVKEWIREISESKNLPQSVIENVGGKIFTFGSYRLGVHTKGADIDALCVAPRHVDRSDFFTSFYDKLKLQEEVKDLRAVEEAFVPVIKLCFDGIEIDILFARLALQTIPEDLDLRDDSLLKNLDIRCIRSLNGCRVTDEILHLVPNIDNFRLTLRAIKLAAKRHNIYSNILGFLGGVSWAMLVARTCQLYPNAIASTLVHKFFLVFSKWEWPNPVLLKQPEECNLNLPVWDPRVNPSDRYHLMPIITPAYPQQNSTYNVSVSTRMVMVEEFKQGLAITDEILLSKAEWSKLFEAPNFFQKYKHYIVLLASAPTEKQRLEWVGLVESKIRILVGSLEKNEFITLAHVNPQSFPAPKENPDKEEFRTMWVIGLVFKKTENSENLSVDLTYDIQSFTDTVYRQAINSKMFEVDMKIAAMHVKRKQLHQLLPSHVLQKKKKHSTEGVKLTPLNDSSLDLSMDSDNSMSVPSPTSAMKTSPLNSSGSSQGRNSPAPAVTAASVTNIQATEVSLPQINSSESSGGTSSESIPQTATQPAISSPPKPTVSRVVSSTRLVNPPPRPSGNAAAKIPNPIVGVKRTSSPHKEESPKKTKTEEDETSEDANCLALSGHDKTETKEQLDTETSTTQSETIQTATSLLASQKTSSTDLSDIPALPANPIPVIKNSIKLRLNR,seq_42a7ba921fef070c,sn-glycerol 1-phosphate +fold1_MD_idx001570,test,[Mg+2],MPFPVTTQGSQQTQPPQKHYGITSPISLAAPKETDCLLTQKLVETLKPFGVFEEEEELQRRILILGKLNNLVKEWIREISESKNLPQSVIENVGGKIFTFGSYRLGVHTKGADIDALCVAPRHVDRSDFFTSFYDKLKLQEEVKDLRAVEEAFVPAIKLCFDGIEIDILFARLALQTIPEDLDLRDDSLLKNLDIRCIRSLNGCRVTDEILHLVPNIDNFRLTLRAIKLWAKRHNIYSNILGFLGGVSWAMLVARTCQLYPNAIASTLVHKFFLVFSKWEWPNPVLLKQPEECNLNLPVWDPRVNPSDRYHLMPIITPAYPQQNSTYNVSVSTRMVMVEEFKQGLAITDEILLSKAEWSKLFEAPNFFQKYKHYIVLLASAPTEKQRLEWVGLVESKIRILVGSLEKNEFITLAHVNPQSFPAPKENPDKEEFRTMWVIGLVFKKTENSENLSVDLTYDIQSFTDTVYRQAINSKMFEVDMKIAAMHVKRKQLHQLLPSHVLQKKKKHSTEGVKLTPLNDSSLDLSMDSDNSMSVPSPTSAMKTSPLNSSGSSQGRNSPAPAVTAASVTNIQATEVSLPQINSSESSGGTSSESIPQTATQPAISSPPKPTVSRVVSSTRLVNPPPRPSGNAAAKIPNPIVGVKRTSSPHKEESPKKTKTEEDETSEDANCLALSGHDKTETKEQLDTETSTTQSETIQTATSLLASQKTSSTDLSDIPALPANPIPVIKNSIKLRLNR,seq_2ec84d29ec105b56,sn-glycerol 1-phosphate +fold1_WT_idx001574,test,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)/C=C/c1ccc(O)c(O)c1,MPVDVASPAGKTVCVTGAGGYIASWIVKILLERGYTVKGTVRNPDDPKNTHLRELEGGKERLILCKADLQDYEALKAAIDGCDGVFHTASPVTDDPEQMVEPAVNGAKFVINAAAEAKVKRVVITSSIGAVYMDPNRDPEAVVDESCWSDLDFCKNTKNWYCYGKMVAEQAAWETAKEKGVDLVVLNPVLVLGPPLQPTINASLYHVLKYLTGSAKTYANLTQAYVDVRDVALAHVLVYEAPSASGRYLLAESARHRGEVVEILAKLFPEYPLPTKCKDEKNPRAKPYKFTNQKIKDLGLEFTSTKQSLYDTVKSLQEKGHLAPPPPPPSASQESVENGIKIGS,seq_7a348f4aa5187276,1-deoxy-d-xylulose 5-phosphate +fold1_WT_idx001578,test,CCCCCCCC=O,MATTNGAVENGQPDGKPPALPRPIRNLEVKFTKIFINNDWHESKSGRKFATYNPSTLEKICEVEEGDKPDVDKAVEAAQAAFQRGSPWRRLDALSRGQLLHQLADLVERDRAILATLETMDTGKPFLHAFFVDLEGCIKTFRYFAGWADKIQGRTIPTDDNVVCFTRHEPIGVCGAITPWNFPLLMLAWKLAPALCCGNTVVLKPAEQTPLTALYLASLIKEVGFPPGVVNIVPGFGPTVGAAISSHPQINKIAFTGSTEVGKLVREAASRSNLKRVTLELGGKNPCIVCADADLDLAVECAHQGVFFNQGQCCTAASRVFVEEQVYGEFVRRSVEFAKKRPVGDPFDAKTEQGPQIDQKQFDKILELIESGKKEGAKLECGGSAMEDRGLFIKPTVFSDVTDNMRIAKEEIFGPVQPILKFKNLEEVIKRANSTDYGLTAAVFTKNLDKALKLAAALESGTVWINCYNAFYAQAPFGGFKMSGNGRELGEYALAEYTEVKTVTIKLEEKNP,seq_40a0a68d9140bfc2,1-deoxy-d-xylulose 5-phosphate +fold1_MD_idx001578,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MPFPVTTQGSQQTQPPQKHYGITSPISLAAPKETDCLLTQKLVETLKPFGVFEEEEELQRRILILGKLNNLVKEWIREISESKNLPQSVIENVGGKIFTFGSYRLGVHTKGADIDALCVAPRHVDRSDFFTSFYDKLKLQEEVKDLRAVEEAFVPVIKLCFDGIEIDILFARLALQTIPEDLDLRDDSLLKNLDIRCIRSLNGCRVTDEILHLVPNIDNFRLTLRAIKLWAARHNIYSNILGFLGGVSWAMLVARTCQLYPNAIASTLVHKFFLVFSKWEWPNPVLLKQPEECNLNLPVWDPRVNPSDRYHLMPIITPAYPQQNSTYNVSVSTRMVMVEEFKQGLAITDEILLSKAEWSKLFEAPNFFQKYKHYIVLLASAPTEKQRLEWVGLVESKIRILVGSLEKNEFITLAHVNPQSFPAPKENPDKEEFRTMWVIGLVFKKTENSENLSVDLTYDIQSFTDTVYRQAINSKMFEVDMKIAAMHVKRKQLHQLLPSHVLQKKKKHSTEGVKLTPLNDSSLDLSMDSDNSMSVPSPTSAMKTSPLNSSGSSQGRNSPAPAVTAASVTNIQATEVSLPQINSSESSGGTSSESIPQTATQPAISSPPKPTVSRVVSSTRLVNPPPRPSGNAAAKIPNPIVGVKRTSSPHKEESPKKTKTEEDETSEDANCLALSGHDKTETKEQLDTETSTTQSETIQTATSLLASQKTSSTDLSDIPALPANPIPVIKNSIKLRLNR,seq_d93b92f814a1e193,1-deoxy-d-xylulose 5-phosphate +fold1_MD_idx001580,test,CC(O)=N[C@H]1C(OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1O,MTDTKQLFIEAGQSQLFHNWESLSRKDQEELLSNLEQISSKRSPAKLLEDCQNAIKFSLANSSKDTGVEISPLPPTSYESLIGNSKKENEYWRLGLEAIGKGEVAVILMAGAQGTRLGSSQPKGCYDIGLPSKKSLFQIQAEKLIRLQDMVKDKKVEIPWYIMTSGPTRAATEAYFQEHNYFGLNKEQITFFNQGTLPAFDLTGKHFLMKDPVNLSQSPDGNGGLYRAIKENKLNEDFDRRGIKHVYMYCVDNVLSKIADPVFIGFAIKHGFELATKAVRKRDAHESVGLIATKNEKPCVIEYSEISNELAEAKDKDGLLKLRAGNIVNHYYLVDLLKRDLDQWCENMPYHIAKKKIPAYDSVTGKYTKPTEPNGIKLEQFIFDVFDTVPLNKFGCLEVDRCKEFSPLKNGPGSKNDNPETSRLAYLKLGTSWLEDAGAIVKDGVLVEVSSKLSYAGENLSQFKGKVFDRSGIVLEK,seq_f23a1e864edae78c,nadph +fold1_WT_idx001584,test,CCC=O,MSERVKVAILGSGNIGTDLMYKLLKNPGHMELVAVVGIDPKSEGLARARALGLEASHEGIAYILERPEIKIVFDATSAKAHVRHAKLLREAGKIAIDLTPAARGPYVVPPVNLKEHLDKDNVNLITCGGQATIPLVYAVHRVAPVLYAEMVSTVASRSAGPGTRQNIDEFTFTTARGLEAIGGAKKGKAIIILNPAEPPILMTNTVRCIPEDEGFDREAVVASVRAMEREVQAYVPGYRLKADPVFERLPTPWGERTVVSMLLEVEGAGDYLPKYAGNLDIMTASARRVGEVFAQHLLGKPVEEVVA,seq_3d6708749a56438d,nadph +fold1_MD_idx001586,test,CC(O)=N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1O,MLNNAMSVVILAAGKGTAMYSDLPKVLHTLAGKAMVQHVIDAANELGAAHVHLVYGHGGDLLKQALKDDNLNWVLQAEQLGTGHAMQQAAPFFADDEDILMLYGDVPLISVETLQRLRDAKPQGGIGLLTVKLDDPTGYGRITRENGKVTGIVEHKDATDEQRQIQEINTGILIANGADMKRWLAKLTNNNAQGEYYITDIIALAYQEGREIVAVHPQRLSEVEGVNNRLQLSRLERVYQSEQAEKLLLAGVMLRDPARFDLRGTLTHGRDVEIDTNVIIEGNVTLGHRVKIGTGCVIKNSVIGDDCEISPYTVVEDANLAAACTIGPFARLRPGAELLEGAHVGNFVEMKKARLGKGSKAGHLTYLGDAEIGDNVNIGAGTITCNYDGANKFKTIIGDDVFVGSDTQLVAPVTVGKGATIAAGTTVTRNVGENALAISRVPQTQKEGWRRPVKKK,seq_b7ca5fe6a78be1fd,nadph +fold1_MD_idx001587,test,CC(O)=N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1O,MLNNAMSVVILAAGKGTRMYSDLPAVLHTLAGKAMVQHVIDAANELGAAHVHLVYGHGGDLLKQALKDDNLNWVLQAEQLGTGHAMQQAAPFFADDEDILMLYGDVPLISVETLQRLRDAKPQGGIGLLTVKLDDPTGYGRITRENGKVTGIVEHKDATDEQRQIQEINTGILIANGADMKRWLAKLTNNNAQGEYYITDIIALAYQEGREIVAVHPQRLSEVEGVNNRLQLSRLERVYQSEQAEKLLLAGVMLRDPARFDLRGTLTHGRDVEIDTNVIIEGNVTLGHRVKIGTGCVIKNSVIGDDCEISPYTVVEDANLAAACTIGPFARLRPGAELLEGAHVGNFVEMKKARLGKGSKAGHLTYLGDAEIGDNVNIGAGTITCNYDGANKFKTIIGDDVFVGSDTQLVAPVTVGKGATIAAGTTVTRNVGENALAISRVPQTQKEGWRRPVKKK,seq_e8f48a8d9f3b47d8,nadph +fold1_MD_idx001589,test,O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,MQFALALDTNSGPHQIRSCEGDGIDRLEKLSIGGRKQEKALRNRCFGGRVAATTQCILTSDACPETLHSQTQSSRKNYADANRVSAIILGGGTGSQLFPLTSTRATPAVPVGGCYRLIDIPMSNCFNSGINKIFVMSQFNSTSLNRHISRTYLEGGINFADGSVQVLAATQMPEEPAGWFQGTADSIRKFIWVLEDYYSHKSIDNIVILSGDQLYRMNYMELVQKHVEDDADITISCAPVDESRASKNGLVKIDHTGRVLQFFEKPKGADLNSMRVETNFLSYAIDDAQKYPYLASMGIYVFKKDALLDLLKSKYTQLHDFGSEILPRAVLDHSVQACIFTGYWEDVGTIKSFFDANLALTEQPSKFDFYDPKTPFFTAPRCLPPTQLDKCKMKYAFISDGCLLRECNIEHSVIGVCSRVSSGCELKDSVMMGADTYETEEEASKLLLAGKVPVGIGRNTKIRNCIIDMNARIGKNVVITNSKGIQEADHPEEGYYIRSGIVVILKNATINDGSVI,seq_bbd58db7cf9185d2,pyruvate +fold1_WT_idx001591,test,Cc1cc(C=O)ccc1O,MSQRLAAYENMSLQLIAGEWRVGKAGRDLDVLDPFTQEKLLQIPLANREDLDEAYRSARQAQVAWAACGPSERAQVMLNAVRIFDERRDEIIDWIIRESGSTRIKAQIEWGAARAITQESASLPSRVHGRILASDVPGKESRVYREPLGVIGIISPWNFPLHLTARSLAPALALGNACVIKPASDTPVTGGLLLAHIFEEAGLPKGVLSVVVGSGSEIGDAFVEHEVPGFISFTGSTQVGRNIGRIAAGGEHLKHVALELGGNSPFVVLADADLDQAVNAAVVGKFLHQGQICMAINRIIVEDSVYDEFVNRYAERVKSLPYGDPSKPETVVGPVINAKQLAGLQDKIATAKSEGARVMVEGEAQGNVLPPHVFADVTADMEIAREEIFGPLVGIQRARDEAHALELANSSEYGLSSAVFTSSLERGVKFARGIRAGMTHINDIPVNDEPNAPFGGEKNSGLGRFNGDWAIEEFTTDHWITVQHAPRRYPF,seq_9e95ce4b44b47b68,pyruvate +fold1_WT_idx001610,test,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MCRFLISTPFSRRRGERKAEAGRMARSVSYVSAAKLLAMARSNPRVAIIDVRDEERSYQAHIGGSHHFSSRSFAARLPELARATGDKDTVVFHCALSKVRGPSCAKMFSDYLSETKEESGTKNIMVLERGFNGWELSGQPVCRCTDAPCKGTCSPEEPEL,seq_5038ce0a4cdecb08,l-lactate +fold1_MD_idx001612,test,O=P(O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO,MNKNKNIGIILAGGVGSRMGLGYPKQFSKIAGKTALEHTLAIFQEHKEIDEIIIVSERTSYRRIEDIVSKLDFSKVNRIIFGGKERSDSTLSAITALQDEPENTKLIIHDAVRPLLATEIISECIAKLDKYNAVDVAIPAVDTIVHVNNDTQEIIKIPKRAEYYQGQTPQAFKLGTLKKAYDIYTQGGIEGTCDCSIVLKTLPEERVGIVSGSETNIKLTRPVDLFIADKLFQSRSHFSLRNITSIDRLYDMKDQVLVVIGGSYGIGAHIIDIAKKFGIKTYSLSRSNGVDVGDVKSIEKAFAEIYAKEHKIDHIVNTAAVLNHKTLVSMSYEEILTSINVNYTGMINAVITAYPYLKQTHGSFLGFTSSSYTRGRPFYAIYSSAAAAVVNLTQAISEEWLPDNIKINCVNPERTKTPMRTKAFGIEPEGTLLDAKTVAFASLVVLASRETGNIIDVVLKDEEYITNILADLYK,seq_b98c48181cd8a351,nadh +fold1_MD_idx001615,test,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MATTHLDVCAVVPAAGFGRRMQTECPKQYLSIGNQTILEHSVYALLAHPRVKRVVIAISPGDSRFAQLPLANHPQITVVDGGDERADSVLAGLKAAGDAQWVLVHDAAAPCLHQDDLARLLALSETSRTGGILAAPVRDTMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGAAITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT,seq_b1a5d3081c57ae89,nadh +fold1_MD_idx001619,test,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MATTHLDVCAVVPAAGFGRKMQTECPKQYLSIGNQTILEHSVHALLAHPRVKRVVIAISPGDSRFAQLPLANHPRITVVDGGEERADSVLAGLKAAGDAQWVLVHDAARPCLHQDDLARLLALSETSRTGGILAAPVRDTMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGATITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT,seq_77ef9a7b06150703,nad+ +fold1_WT_idx001623,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MVAELTALRDQIDEVDKALLNLLAKRLELVAEVGEVKSRFGLPIYVPEREASMLASRRAEAEALGVPPDLIEDVLRRVMRESYSSENDKGFKTLCPSLRPVVIVGGGGQMGRLFEKMLTLSGYQVRILEQHDWDRAADIVADAGMVIVSVPIHVTEQVIGKLPPLPKDCILVDLASVKNGPLQAMLVAHDGPVLGLHPMFGPDSGSLAKQVVVWCDGRKPEAYQWFLEQIQVWGARLHRISAVEHDQNMAFIQALRHFATFAYGLHLAEENVQLEQLLALSSPIYRLELAMVGRLFAQDPQLYADIIMSSERNLALIKRYYKRFGEAIELLEQGDKQAFIDSFRKVEHWFGDYAQRFQSESRVLLRQANDNRQ,seq_73ec3f9bf07526b1,3-acetylpyridine-adenine dinucleotide +fold1_MD_idx001626,test,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MATTHLDVCAVVPAAGFGRRMQTECPKQYLSIGNQTILEHSVHALLAHPRVKRVVIAISPGDSRFAQLPLANHPQITVVDGGDERADSVLAGLKAAGDAQWVLVHDAARPCLHQDDLARLLALSETSRTGGILAAPVRDVMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGATITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT,seq_bcd9b02088f91e6c,pyruvate +fold1_WT_idx001633,test,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@@H]1O,MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAHVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY,seq_d446e9e7dd34dcb0,nadh +fold1_MD_idx001635,test,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MATTHLDVCAVVPAAGFGKRMQTECPKQYLSIGNQTILEHSVHALLAHPRVKRVVIAISPGDSRFAQLPLANHPQITVVDGGDERADSVLAGLKAAGDAQWVLVHDAARPCLHQDDLARLLALSETSRTGGILAAPVRDTMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGATITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT,seq_bc18428459cd1425,nadh +fold1_MD_idx001636,test,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MATTHLDVCAVVPAAGFGKRMQTECPKQYLSIGNQTILEHSVYALLAHPRVKRVVIAISPGDSRFAQLPLANHPQITVVDGGDERADSVLAGLKAAGDAQWVLVHDAARPCLHQDDLARLLALSETSRTGGILAAPVRDTMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGAAITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT,seq_60a1ce84a30cb2cc,nadh +fold1_MD_idx001637,test,N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(O)n1,MKEFYLTVEQIGDSIFERYIDSNGRERTREVEYKPSLFAHCPESQATKYFDIYGKPCTRKLFANMRDASQWIKRMEDIGLEALGMDDFKLAYLSDTYNYEIKYDHTKIRVANFDIEVTSPDGFPEPSQAKHPIDAITHYDSIDDRFYVFDLLNSPYGNVEEWSIEIAAKLQEQGGDEVPSEIIDKIIYMPFDNEKELLMEYLNFWQQKTPVILTGWNVESFDIPYVYNRIKNIFGESTAKRLSPHRKTRVKVIENMYGSREIITLFGISVLDYIDLYKKFSFTNQPSYSLDYISEFELNVGKLKYDGPISKLRESNHQRYISYNIIDVYRVLQIDAKRQFINLSLDMGYYAKIQIQSVFSPIKTWDAIIFNSLKEQNKVIPQGRSHPVQPYPGAFVKEPIPNRYKYVMSFDLTSLYPSIIRQVNISPETIAGTFKVAPLHDYINAVAERPSDVYSCSPNGMMYYKDRDGVVPTEITKVFNQRKEHKGYMLAAQRNGEIIKEALHNPNLSVDEPLDVDYRFDFSDEIKEKIKKLSAKSLNEMLFRAQRTEVAGMTAQINRKLLINSLAGALGNVWFRYYDLRNATAITTFGQMALQWIERKVNEYLNEVCGTEGEAFVLYGDTDSIYVSADKIIDKVGESKFRDTNHWVDFLDKFARERMEPAIDRGFREMCEYMNNKQHLMFMDREAIAGPPLGSKGIGGFWTGKKRYALNVWDMEGTRYAEPKLKIMGLETQKSSTPKAVQKALKECIRRMLQEGEESLQEYFKEFEKEFRQLNYISIASVSSANNIAKYDVGGFPGPKCPFHIRGILTYNRAIKGNIDAPQVVEGEKVYVLPLREGNPFGDKCIAWPSGTEITDLIKDDVLHWMDYTVLLEKTFIKPLEGFTSAAKLDYEKKASLFDMFDF,seq_68bd474172a4100d,nadh +fold1_MD_idx001646,test,N=c1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O3)c2[nH]1,MKEFYLTVEQIGDSIFERYIDSNGRERTREVEYKPSLFAHCPESQATKYFDIYGKPCTRKLFANMRDASQWIKRMEDIGLEALGMDDFKLAYLSDTYNYEIKYDHTKIRVANFDIEVTSPDGFPEPSQAKHPIDAITHYDSIDDRFYVFDLLNSPYGNVEEWSIEIAAKLQEQGGDEVPSEIIDKIIYMPFDNEKELLMEYLNFWQQKTPVILTGWNVESFAIPYVYNRIKNIFGESTAKRLSPHRKTRVKVIENMYGSREIITLFGISVLDYIDLYKKFSFTNQPSYSLDYISEFELNVGKLKYDGPISKLRESNHQRYISYNIIAVYRVLQIDAKRQFINLSLDMGYYAKIQIQSVFSPIKTWDAIIFNSLKEQNKVIPQGRSHPVQPYPGAFVKEPIPNRYKYVMSFDLTSLYPSIIRQVNISPETIAGTFKVAPLHDYINAVAERPSDVYSCSPNGMMYYKDRDGVVPTEITKVFNQRKEHAGYMLAAQRNGEIIKEALHNPNLSVDEPLDVDYRFDFSDEIKEKIKKLSAKSLNEMLFRAQRTEVAGMTAQINRKLLINSLYGALGNVWFRYYDLRNATAITTFGQMALQWIERKVNEYLNEVCGTEGEAFVLYGDTDSIYVSADKIIDKVGESKFRDTNHWVDFLDKFARERMEPAIDRGFREMCEYMNNKQHLMFMDREAIAGPPLGSKGIGGFWTGKKRYALNVWDMEGTRYAEPKLKIMGLETQKSSTPKAVQKALKECIRRMLQEGEESLQEYFKEFEKEFRQLNYISIASVSSANNIAKYDVGGFPGPKCPFHIRGILTYNRAIKGNIDAPQVVEGEKVYVLPLREGNPFGDKCIAWPSGTEITDLIKDDVLHWMDYTVLLEKTFIKPLEGFTSAAKLDYEKKASLFDMFDF,seq_c5e65526a4261d2e,3-hydroxypyruvate +fold1_WT_idx001650,test,C=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MAFNSADINSFRDIWVFCEQREGKLINTDFELISEGRKLADERGSKLVGILLGHEVEEIAKELGGYGADKVIVCDHPELKFYTTDAYAKVLCDVVMEEKPEVILIGATNIGRDLGPRCAARLHTGLTADCTHLDIDMNKYVDFLSTSSTLDISSMTFPMEDTNLKMTRPAFGGHLMATIICPRFRPCMSTVRPGVMKKAEFSQEMAQACQVVTRHVNLSDEDLKTKVINIVKETKKIVDLIGAEIIVSVGRGISKDVQGGIALAEKLADAFGNGVVGGSRAVIDSGWLPADHQVGQTGKTVHPKVYVALGISGAIQHKAGMQDSELIIAVNKDETAPIFDCADYGITGDLFKIVPMMIDAIKEGKNA,seq_12292eb0b198525e,pyruvate +fold1_MD_idx001650,test,O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1,MKEFYLTVEQIGDSIFERYIDSNGRERTREVEYKPSLFAHCPESQATKYFDIYGKPCTRKLFANMRDASQWIKRMEDIGLEALGMDDFKLAYLSDTYNYEIKYDHTKIRVANFDIEVTSPDGFPEPSQAKHPIDAITHYDSIDDRFYVFDLLNSPYGNVEEWSIEIAAKLQEQGGDEVPSEIIDKIIYMPFDNEKELLMEYLNFWQQKTPVILTGWNVESFAIPYVYNRIKNIFGESTAKRLSPHRKTRVKVIENMYGSREIITLFGISVLDYIDLYKKFSFTNQPSYSLDYISEFELNVGKLKYDGPISKLRESNHQRYISYNIIAVYRVLQIDAKRQFINLSLDMGYYAKIQIQSVFSPIKTWDAIIFNSLKEQNKVIPQGRSHPVQPYPGAFVKEPIPNRYKYVMSFDLTSLYPSIIRQVNISPETIAGTFKVAPLHDYINAVAERPSDVYSCSPNGMMYYKDRDGVVPTEITKVFNQRAEHKGYMLAAQRNGEIIKEALHNPNLSVDEPLDVDYRFDFSDEIKEKIKKLSAKSLNEMLFRAQRTEVAGMTAQINRKLLINSLYGALGNVWFRYYDLRNATAITTFGQMALQWIERKVNEYLNEVCGTEGEAFVLYGDTDSIYVSADKIIDKVGESKFRDTNHWVDFLDKFARERMEPAIDRGFREMCEYMNNKQHLMFMDREAIAGPPLGSKGIGGFWTGKKRYALNVWDMEGTRYAEPKLKIMGLETQKSSTPKAVQKALKECIRRMLQEGEESLQEYFKEFEKEFRQLNYISIASVSSANNIAKYDVGGFPGPKCPFHIRGILTYNRAIKGNIDAPQVVEGEKVYVLPLREGNPFGDKCIAWPSGTEITDLIKDDVLHWMDYTVLLEKTFIKPLEGFTSAAKLDYEKKASLFDMFDF,seq_2167fc981f9792c0,pyruvate +fold1_WT_idx001652,test,CCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MRIYVCVKQVPDTSGKVAVNPDGTLNRASMAAIINPDDMSAIEQALKLKDETGCQVTALTMGPPPAEGMLREIIAMGADDGVLISAREFGGSDTFATSQIISAAIHKLGLSNEDMIFCGRQAIDGDTAQVGPQIAEKLSIPQVTYGAGIKKSGDLVLVKRMLEDGYMMIEVETPCLITCIQDKAVKPRYMTLNGIMECYSKPLLVLDYEALKDEPLIELDTIGLKGSPTNIFKSFTPPQKGVGVMLQGTDKEKVEDLVDKLMQKHVI,seq_4bedff9bfad5fc4b,2-oxoadipate +fold1_MD_idx001655,test,O=P(O)(O)OCC(O)COP(=O)(O)OCC(O)CO,MSLVVDTNKRKQKGKSFYTEEQKKVMIENTVIKCILKSLKNNLGSLELLISIDSEHQFLEDYQLFLKLKERRSGTESEFPLQNTGSLEYKTEINAHVLPMPVEMGQTYDFYVEFRKKYEDAEQEPLLKRLSAEVNSIERAFHVDQTTELLILPYTTDKGNFSIKVKREAKIIRFDQIEISSEEISITGYAGYLSSENQYRIKNLNLILKKGGETPIEEKFPIKLERKTHGLENMRADGFVPELYDFEVKVPLKEIPFSNEKRYVYRLFMEYICNDDEGTDIQFNSTALVLGDRKNKLKGLVSIIKTNNAPVRYEVFKKKKKQTLGIRVNDYSLKTRMKYFIKGKKKRLVSKIKKITKMRNKLITKTYKSLFMMASRMPVKRKTVIFESFNGKQYSCNPRAIYEYMRENHPEYKMYWSVNKQYSAPFDEKGIPYINRLSLKWLFAMARAEYWVVNSRLPLWIPKPSHTTYLQTWHGTPLKRLAMDMEEVHMPGTNTKKYKRNFIKEASNWDYLISPNGYSTEIFTRAFQFNKTMIESGYPRNDFLHNDNNEETISLIKSRLNIPRDKKVILYAPTWRDDQFYAKGRYKFDLDLDLHQLRQELGNEYIVILRMHYLVAENFDLGPFEGFAYDFSAYEDIRALYMVSDLLITDYSSVFFDFANLKRPMLFFVPDIETYRDKLRGFYFDFEKEAPGPLVKTTEETIEAIKQISSPDYKLPVSFGPFYDKFCYLESGRSSEKVVNTVFKAE,seq_0f4f4e22069d80f0,co2+ +fold1_MD_idx001659,test,[Mg+2],MVFPAKRFCLVPSMEGVRWAFSCGTWLPSRAEWLLAVRSIQPEEKERIGQFVFARDAKAAMAGRLMIRKLVAEKLNIPWNHIRLQRTAKGKPVLAKDSSNPYPNFNFNISHEGDYAVLAAEPELQVGIDIMKTSFPGRGSIPEFFHIMKRKFTNKEWETIRSFKDEWTQLDMFYRNWALKQSFIKAIGVGLGFELQRLEFDLSPLNLDIGQVYKETRLFLDGEEEKEWAFEESKIDEHHFVAVALRKPDGSRHQDVPSQDDSKPTQRQFTILNFNDLMSSAVPMTPEDPSFWDCFCFTEEIPIRNGTKS,seq_9762f804800b12a7,pyruvate +fold1_WT_idx001661,test,[Na+],MNHSLKPWNTFGIDHNAQHIVCAEDEQQLLNAWQYATAEGQPVLILGEGSNVLFLEDYRGTVIINRIKGIEIHDEPDAWYLHVGAGENWHRLVKYTLQEGMPGLENLALIPGCVGSSPIQNIGAYGVELQRVCAYVDSVELATGKQVRLTAKECRFGYRDSIFKHEYQDRFAIVAVGLRLPKEWQPVLTYGDLTRLDPTTVTPQQVFNAVCHMRTTKLPDPKVNGNAGSFFKNPVVSAETAKALLSQFPTAPNYPQADGSVKLAAGWLIDQCQLKGMQIGGAAVHRQQALVLINEDNAKSEDVVQLAHHVRQKVGEKFNVWLEPEVRFIGASGEVSAVETIS,seq_22b573638e1e37d5,pyruvate +fold1_WT_idx001662,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MNHSLKPWNTFGIDHNAQHIVCAEDEQQLLNAWQYATAEGQPVLILGEGSNVLFLEDYRGTVIINRIKGIEIHDEPDAWYLHVGAGENWHRLVKYTLQEGMPGLENLALIPGCVGSSPIQNIGAYGVELQRVCAYVDSVELATGKQVRLTAKECRFGYRDSIFKHEYQDRFAIVAVGLRLPKEWQPVLTYGDLTRLDPTTVTPQQVFNAVCHMRTTKLPDPKVNGNAGSFFKNPVVSAETAKALLSQFPTAPNYPQADGSVKLAAGWLIDQCQLKGMQIGGAAVHRQQALVLINEDNAKSEDVVQLAHHVRQKVGEKFNVWLEPEVRFIGASGEVSAVETIS,seq_22b573638e1e37d5,pyruvate +fold1_MD_idx001670,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O,MNSELDYYEKFEEVHGILMYKDFVKYWDNVEAFQARPDDLVIATYPKSGTTWVSEIVYMIYKEGDVEKCKEDVIFNRIPFLECRKENLMNGVKQLDEMNSPRIVKTHLPPELLPASFWEKDCKIIYLCRNAKDVAVAFYYFFLMVAGHPNPGSFPEFVEKFMQGQVPYGSWYKHVKSWWEKGKSPRVLFLFYEDLKEDIRKEVIKLIHFLERKPSEELVDRIIHHTSFQEMKNNPSTNYTTLPDEIMNQKLSPFMRKGITGDWKNHFTVALNEKFDKHYEQQMKESTLKFRTEI,seq_f115c72a2e0b0447,nadh +fold1_WT_idx001670,test,O=C([O-])CCC(=O)[O-],MQTFQADLAIVGAGGAGLRAAIAAAQANPNAKIALISKVYPMRSHTVAAEGGSAAVAQDHDSFEYHFHDTVAGGDWLCEQDVVDYFVHHCPTEMTQLELWGCPWSRRPDGSVNVRRFGGMKIERTWFAADKTGFHMLHTLFQTSLQFPQIQRFDEHFVLDILVDDGHVRGLVAMNMMEGTLVQIRANAVVMATGGAGRVYRYNTNGGIVTGDGMGMALSHGVPLRDMEFVQYHPTGLPGSGILMTEGCRGEGGILVNKNGYRYLQDYGMGPETPLGEPKNKYMELGPRDKVSQAFWHEWRKGNTISTPRGDVVYLDLRHLGEKKLHERLPFICELAKAYVGVDPVKEPIPVRPTAHYTMGGIETDQNCETRIKGLFAVGECSSVGLHGANRLGSNSLAELVVFGRLAGEQATERAATAGNGNEAAIEAQAAGVEQRLKDLVNQDGGENWAKIRDEMGLAMEEGCGIYRTPELMQKTIDKLAELQERFKRVRITDTSSVFNTDLLYTIELGHGLNVAECMAHSAMARKESRGAHQRLDEGCTERDDVNFLKHTLAFRDADGTTRLEYSDVKITTLPPAKRVYGGEADAADKAEAANKKEKANG,seq_ed22cae9943253ff,nadh +fold1_WT_idx001674,test,O=C([O-])/C=C/C(=O)[O-],MLNAARGLAIRLSTRRALSYSGPCCAAKTSNIAEYKVVDHAFDAVVVGAGGAGLRAAMGLSEGGLKTAVITKLFPTRSHTVAAQGGVNAALGNMNPDDWRWHFYDTVKGSDWLGDQDAIHYMTREAVRAVIELENYGMPFSRTADGKIYQRAFGGQSNDFGRGGQAHRTCCVADRTGHSMLHTLYGSSLQYNCQYFIEFFALDLIMDKGACVGVVAMDLEDGTIHRFRSKNTVLATGGYGRAFFSCTSAHTCTGDGTALATRAGIGNSDMEFVQFHPTGIYGAGCLITEGSRGEGGFLVNSKGERFMERYAPNAKDLASRDVVSRAMTVEIMEGRGVGPEKDHIYLQLHHLPVEQLLTRLPGISETAKIFAGVDVAKEPIPVIPTVHYNMGGVPTNYMGQVLKYTRAKGDQLVPGLYAAGEAAAHSVHGANRLGANSLLDLVIFGRACALSILKNTKPGETPPDLPANAGEASIANLDKMRHANGDIPTAELRLQMQKTMQKHAAVFRRGDILAEGVEKMKGLYKDLKHLKTTDRGLVWNSDLIETLELQNLMLNAMQTIVAAENRKESRGAHARDDFPNRIDEYDYSKPLEGQVKKPIDQHWRKHSIIYQEPETGKVTLDYRPVIDKTLDKSETDWVPPKVRSY,seq_11221e8ba277b33a,3-hydroxypyruvate +fold1_WT_idx001684,test,CCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MAATLLARACGLVRGAPWPWGWRRLHTVYQSVELPETHQMLRQTCRDFAEKELFPIAAQVDKEHRFPAAQVKKMGELGLMAMNVPEELSGAGLDYLAYSIAMEEISRGCASTGVIMSVNNSLYLGPILKFGTKEQKQQWVAPFTSGDKIGCFALSEPGNGSDAGAAATTARADGDSWVLSGTKAWITNAWEASAVVVFASTDRSLHNKGISAFLVPMPTPGLTLGKKEDKLGIRASSTANLIFEDRRIPKDSLLGEPGLGFKIAMQTLDTGRIGIASQALGIAQAALDCAVTYAENRSAFGAPLTKLQAIQFKLADMALALESARLLTWRAAMLKDNKKPFTKEAAMAKLAASEAATAITHQAMQILGGMGYVKEMPAERHYRDARITEIYEGTSEIQRLVVAGHLLKSYRS,seq_c2a04e33be203c6e,3-hydroxypyruvate +fold1_MD_idx001686,test,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CCC(=O)O,MTERIRNVALRSKVCPAETASELIKHGDVVGTSGFTGAGYPKEVPKALAQRMEAAHDRGEKYQISLITGASTGPQLDGELAKANGVYFRSPFNTDATMRNRINAGETEYFDNHLGQVAGRAVQGNYGKFNIALVEATAITEDGGIVPTSSVGNSQTFLNLAEKVIIEVNEWQNPMLEGIHDIWDGNVSGVPTRDIVPIVRADQRVGGPVLRVNPDKIAAIVRTNDRDRNAPFAAPDETAKAIAGYLLDFFGHEVKQNRLPPSLLPLQSGVGNVANAVLEGLKEGPFENLVGYSEVIQDGMLAMLDSGRMRIASASSFSLSPEAAEEINNRMDFFRSKIILRQQDVSASPGIIRRLGCIAMNGMIEADIYGNVNSTRVMGSKMMNGIGGSGDFARSSYLSIFLSPSTAKGGKISAIVPMAAHVDHIMQDAQIFVTEQGLADLRGLSPVQRAREIISKCAHPDYRPMLQDYFDRALKNSFGKHTPHLLTEALSWHQRFIDTGTMLPS,seq_b1cfb0fda4970b33,nad+ +fold1_WT_idx001687,test,CCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MAAALLARASGPARRALCPRAWRQLHTIYQSVELPETHQMLLQTCRDFAEKELFPIAAQVDKEHLFPAAQVKKMGGLGLLAMDVPEELGGAGLDYLAYAIAMEEISRGCASTGVIMSVNNSLYLGPILKFGSKEQKQAWVTPFTSGDKIGCFALSEPGNGSDAGAASTTARAEGDSWVLNGTKAWITNAWEASAAVVFASTDRALQNKGISAFLVPMPTPGLTLGKKEDKLGIRGSSTANLIFEDCRIPKDSILGEPGMGFKIAMQTLDMGRIGIASQALGIAQTALDCAVNYAENRMAFGAPLTKLQVIQFKLADMALALESARLLTWRAAMLKDNKKPFIKEAAMAKLAASEAATAISHQAIQILGGMGYVTEMPAERHYRDARITEIYEGTSEIQRLVIAGHLLRSYRS,seq_d9cf0e9648297aa8,3-hydroxypyruvate +fold1_MD_idx001694,test,C=CC[N+](C)(C)c1ccc(CCC(=O)CCc2ccc([N+](C)(C)CC=C)cc2)cc1,MRPPQCLLHTPSLASPLLLLLLWLLGGGVGAEGREDAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPGGTGGNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDALSDTPEALINAGDFHGLQVLVGVVKDEGSYFLVYGAPGFSKDNESLISRAEFLAGVRVGVPQVSDLAAEAVVLHYTDWLHPEDPARLREALSDVVGDHNVVCPVAQLAGRLAAQGARVYAYVFEHRASTLSWPLWMGVPHGYEIEFIFGIPLDPSRNYTAEEKIFAQRLMRYWANFARTGDPNEPRDPKAPQWPPYTAGAQQYVSLDLRPLEVRRGLRAQACAFWNRFLPKLLSATDTLDEAERQWKAEFHRWSSYMVHWKNQFDHYSKQDRCSDL,seq_5066e8aa1ee52369,d-lactate +fold1_MD_idx001700,test,O=C(O)Cc1cccc2ccccc12,MEMLEEHRCFEGWQQRWRHDSSTLNCPMTFSIFLPPPRDHTPPPVLYWLSGLTANDENFTTKAGAQRVAAELGIVLVMPDTSPRGEKVANDDGYDLGQGAGFYLNATQPPWATHYRMYDYLRDELPALVQSQFNVSDRCAISGHSMGGHGALIMALKNPGKYTSVSAFAPIVNPCSVPWGIKAFSSYLGEDKNAWLEWDSCALMYASNAQDAIPTLIDQGDNDQFLADQLQPAVLAEAARQKAWPMTLRIQPGYDHSYYFIASFIEDHLRFHAQYLLK,seq_c656b312967243f1,nadh +fold1_WT_idx001711,test,CCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MAARLLLRSLRVLSARSATLPPPSARCSHSGAEARLETPSAKKLTDIGIRRIFSSEHDIFRESVRKFFQEEVIPYHEEWEKAGEVSRELWEKAGKQGLLGINIAEKHGGIGGDLLSTAVTWEEQAYSNCTGPGFSLHSDIVMPYIANYGTKEQIEQFIPQMTAGKCIGAIAMTEPGAGSDLQGVRTNAKRSGSDWILNGSKVFITNGWLSDLVIVVAVTNREARSPAHGISLFLVENGMKGFIKGKKLHKMGMKAQDTAELFFEDVRLPASALLGEENKGFYYLMQELPQERLLIADLAISACEFMFEETRNYVRQRKAFGKTVAHIQTVQHKLAELKTNICVTRAFVDSCLQLHETKRLDSASASMAKYWASELQNTVAYQCVQLHGGWGYMWEYPIAKAYVDARVQPIYGGTNEIMKELIARQIVSDS,seq_65e8b421b2e5b01d,d-lactate +fold1_WT_idx001712,test,Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C,MAARLLLRSLRVLSARSATLPPPSARCSHSGAEARLETPSAKKLTDIGIRRIFSSEHDIFRESVRKFFQEEVIPYHEEWEKAGEVSRELWEKAGKQGLLGINIAEKHGGIGGDLLSTAVTWEEQAYSNCTGPGFSLHSDIVMPYIANYGTKEQIEQFIPQMTAGKCIGAIAMTEPGAGSDLQGVRTNAKRSGSDWILNGSKVFITNGWLSDLVIVVAVTNREARSPAHGISLFLVENGMKGFIKGKKLHKMGMKAQDTAELFFEDVRLPASALLGEENKGFYYLMQELPQERLLIADLAISACEFMFEETRNYVRQRKAFGKTVAHIQTVQHKLAELKTNICVTRAFVDSCLQLHETKRLDSASASMAKYWASELQNTVAYQCVQLHGGWGYMWEYPIAKAYVDARVQPIYGGTNEIMKELIARQIVSDS,seq_65e8b421b2e5b01d,quinate +fold1_MD_idx001714,test,CCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MLRSCAARLRTLGALCLPPVGRRLPGSEPRPELRSFSSEVILKDCSVPNPSWNKDLRLLFDQFMKKCEDGSWKRLPSYKRTPTEWIQDFKTHFLDPKLMKEEQMSQAQLFTRSFDDGLGFEYVMFYNDIEKRMVCLFQGGPYLEGPPGFIHGGAIATMIDATVGMCAMMAGGIVMTANLNINYKRPIPLCSVVMINSQLDKVEGRKFFVSCNVQSVDEKTLYSEATSLFIKLNPAKSLT,seq_0c3ca2d4929c5408,nad+ +fold1_WT_idx001716,test,CCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MAAGFGRCCRVLRSISRFHWRSQHTKANRQREPGLGFSFEFTEQQKEFQATARKFAREEIIPVAAEYDKTGEYPVPLIRRAWELGLMNTHIPENCGGLGLGTFDACLISEELAYGCTGVQTAIEGNSLGQMPIIIAGNDQQKKKYLGRMTEEPLMCAYCVTEPGAGSDVAGIKTKAEKKGDEYIINGQKMWITNGGKANWYFLLARSDPDPKAPANKAFTGFIVEADTPGIQIGRKELNMGQRCSDTRGIVFEDVKVPKENVLIGDGAGFKVAMGAFDKTRPVVAAGAVGLAQRALDEATKYALERKTFGKLLVEHQAISFMLAEMAMKVELARMSYQRAAWEVDSGRRNTYYASIAKAFAGDIANQLATDAVQILGGNGFNTEYPVEKLMRDAKIYQIYEGTSQIQRLIVAREHIDKYKN,seq_adf99399828d42be,nad+ +fold1_WT_idx001723,test,O=C([O-])/C=C/C(=O)[O-],MTASLTTKFLNNTYENPFMNASGVHCMTTQELDELANSKAGAFITKSATTLEREGNPEPRYISVPLGSINSMGLPNEGIDYYLSYVLNRQKNYPDAPAIFFSVAGMSIDENLNLLRKIQDSEFNGITELNLSCPNVPGKPQVAYDFDLTKETLEKVFAFFKKPLGVKLPPYFDFAHFDIMAKILNEFPLAYVNSINSIGNGLFIDVEKESVVVKPKNGFGGIGGEYVKPTALANVRAFYTRLRPEIKVIGTGGIKSGKDAFEHLLCGASMLQIGTELQKEGVKIFERIEKELKDIMEAKGYTSIDQFRGKLNSI,seq_11799e02e8f07cc7,nad+ +fold1_MD_idx001725,test,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccc(O)cc1,MARSITMQQRIEFGDCDPAGIVWFPNYHRWLDAASRNYFIKCGLPPWRQTVVERGIVGTPIVSCNASFVCTASYDDVLTIETCIKEWRRASFVQRHSVSRTTPGGDVQLVMRADEIRVFAMNDGERLRAIEVPADYIELCS,seq_298e472251ad19df,nadph +fold1_WT_idx001726,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MANQRMLGFVHTAQRMPDKRPAAERRQDFAEIYARFSDERANEQANRCSQCGVPFCQVHCPVSNNIPDWLKLTSEGRLEEAYEVSQATNNFPEICGRICPQDRLCEGNCVIEQSTHGAVTIGSVEKYINDTAWDQGWVKPRTPSRELGLSVGVIGAGPAGLAAAEELRAKGYEVHVYDRYDRMGGLLVYGIPGFKLEKSVVERRVKLLADAGVIYHPNFEVGRDASLPELRRKHVAVLVATGVYKARDIKAPGSGLGNIVAALDYLTTSNKVSLGDTVEAYENGSLNAAGKHVVVLGGGDTAMDCVRTAIRQGATSVKCLYRRDRKNMPGSQREVAHAEEEGVEFIWQAAPEGFTGDTVVTGVRAVRIHLGVADATGRQTPQVIEGSEFTVQADLVIKALGFEPEDLPNAFDEPELKVTRWGTLLVDHRTKMTNMDGVFAAGDIVRGASLVVWAIRDGRDAAEGIHAYAKAKAEAPVAVAAE,seq_e2a1e4ab03f3e788,nadph +fold1_WT_idx001734,test,O=C(O)C(=O)Cc1ccccc1,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,seq_0315d793f068a19d,"1,5-anhydro-d-fructose" +fold1_MD_idx001737,test,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,MNLSLSDLHRQVSRLVQQESGDCTGKLRGNVAANKETTFQGLTIASGARESEKVFAQTVLSHVANIVLTQEDTAKLLQSTVKHNLNNYELRSVGNGNSVLVSLRSDQMTLQDAKVLLEAALRQESGARGHVSSHSHSVLHAPGTPVREGLRSHLDPRTPPLPPRERPHTSGHHGAGEARATAPSTVSPYGPEARAELSSRLTTLRNTLAPATNDPRYLQACGGEKLNAFRDIQCCRQTAVRADLNANYIQVGNTRTIACQYPLQSQLESHFRMLAENRTPVLAVLASSSEIANQRFGMPDYFRQSGTYGSITVESKMTQQVGLGDGIMADMYTLTIREAGQKTISVPVVHVGNWPDQTAVSSEVTKALASLVDQTAETKRNMYESKGSSAVADDSKLRPVIHCRAGVGRTAQLIGAMCMNDSRNSQLSVEDMVSQMRVQRNGIMVQKDEQLDVLIKLAEGQGRPLLNS,seq_099b6af9b5404b80,l-homoserine +fold1_MD_idx001738,test,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,MNLSLSDLHRQVSRLVQQESGDCTGKLRGNVAANKETTFQGLTIASGARESEKVFAQTVLSHVANIVLTQEDTAKLLQSTVKHNLNNYELRSVGNGNSVLVSLRSDQMTLQDAKVLLEAALRQESGARGHVSSHSHSVLHAPGTPVREGLRSHLDPRTPPLPPRERPHTSGHHGAGEARATAPSTVSPYGPEARAELSSRLTTLRNTLAPATNDPRYLQACGGEKLNRFRDIQCCRQTAVRADLNANYIQVGNTRTIACQYPLQSQLESHFRMLAENRTPVLAVLASSSEIANQRFGMPDYFRQSGTYGSITVESKMTQQVGLGDGIMADMYTLTIREAGQKTISVPVVHVGNWPDQTAVSSEVTKALASLVDQTAETKRNMYESKGSSAVADDSKLRPVIHCRAGVGRTAQLIGAMCMNDSRNSQLSVEDMVSQMAVQRNGIMVQKDEQLDVLIKLAEGQGRPLLNS,seq_53ac39e9a027ed83,nadph +fold1_MD_idx001743,test,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,MNLSLSDLHRQVSRLVQQESGDCTGKLRGNVAANKETTFQGLTIASGARESEKVFAQTVLSHVANIVLTQEDTAKLLQSTVKHNLNNYELRSVGNGNSVLVSLRSDQMTLQDAKVLLEAALRQESGARGHVSSHSHSVLHAPGTPVREGLRSHLDPRTPPLPPRERPHTSGHHGAGEARATAPSTVSPYGPEARAELSSRLTTLRNTLAPATNDPRYLQACGGEKLNRFRDIQCCRQTAVRADLNANYIQVGNTRTIACQYPLQSQLESHFRMLAENRTPVLAVLASSSEIANQRFGMPDYFRQSGTYGSITVESKMTQQVGLGDGIMADMYTLTIREAGQKTISVPVVHVGNWPDQTAVSSEVTKALASLVDQTAETKRNMYESKGSSAVADDSKLRPVIHCRAGVGRTAQLIGAMCMNDSRNSQLSVEDMVSQMRVQRNGIMVEKDEQLDVLIKLAEGQGRPLLNS,seq_842963309a88cd0c,nad+ +fold1_MD_idx001760,test,CCOP(=O)(OCC)Oc1ccc([N+](=O)[O-])cc1,MQTRRVVLKSAAAAGTLLGGLAGCASVAGSIGTGDRINTVRGPITISEAGFTLTHEHICGSSAGFLRAWPEFFGSRKALAEKAVRGLRRARAAGVRTIVDVSTFDIGRDVSLLAEVSRAADVHIVAATGLWFDPPLSMRLRSVEELTQFFLREIQYGIEDTGIRAGIIKVATTGKATPFQELVLKAAARASLATGVPVTTHTAASQRDGEQQAAIFESEGLSPSRVCIGHSDDTDDLSYLTALAARGYLIGLDNIPHSAIGLEDNASASALLGIRSWQTRALLIKALIDQGYMKQILVSNDWLFGFSSYVTNIMDVMDRVNPDGMAFIPLRVIPFLREKGVPQETLAGITVTNPARFLSPTLRAS,seq_c657504b6f99a332,5alpha-androstane-3alpha-ol-17-one +fold1_MD_idx001767,test,CC(O)=N[C@@H]1[C@@H](O)C[C@](Oc2ccc3c(C)cc(=O)oc3c2)(C(=O)O)O[C@H]1C(O)[C@H](O)CO,MLPSTVQTLTLLLTSGGVLLSLYVSASLSYLLYSDVLLKFSSTKTTAPTMSLECTNASNAQTVNHSATKEMTFPPPEPEWTYPRLSCQGSTFQKALLISPHRFGEIKGNSAPLIIREPFVACGPKECRHFALTHYAAQPGGYYNGTRKERNKLRHLVSVKLGKIPTVENSIFHMAAWSGSACHDGREWTYIGVDGPDNDALVKIKYGEAYTDTYHSYAHNILRTQESACNCIGGDCYLMITDGSASGISKCRFLKIREGRIIKEILPTGRVEHTEECTCGFASNKTIECACRDNSYTAKRPFVKLNVETDTAEIRLMCTKTYLDTPRPDDGSIAGPCESNGDKWLGGIKGGFVHQRMASKIGRWYSRTMSKTNRMGMELYVKYDGDPWTDSDALTLSGVMVSIEEPGWYSFGFEIKDKKCDVPCIGIEMVHDGGKDTWHSAATAIYCLMGSGQLLWDTVTGVDMAL,seq_1ff96a354f569483,"5alpha-pregnan-3alpha,20alpha-diol" +fold1_WT_idx001774,test,N[C@H](CCC(=O)O)C(=O)O,MTPKIAIIGEGVIGCSTALQVAQAVPDARVTVLSDRPFEQTCSFGPAGLFRIDDIANREFGKSTFDWFAHLHRTEKGDKTGVKLLSGHIQSDSKERLEQQQKAYGDIVYNFRFLEKREILDLFPNPSEHCIHYTAFASEGNKYVPYLKFQCQARGVEFLHRKVRDLEELANEGYDVIVNCAGLSGGTLAGDDDSVYPIRGVVLDVEAHWHKHFNYKDFITFTIPKENSVVIGSVKQENRWDLEITDVDRKDILERYVALHPAMREPKILGEWSGLRPARKTIRIEKVEKKSEKSGKKYTVVHHYGHGGNGFTLGWGTAVEATKLVKSALNSSKL,seq_04ab2ca0a1865595,20alpha-hydroxy-5beta-pregnan-3-one +fold1_MD_idx001776,test,COc1ccc2c(c1)O[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N2O,MALLAAATLNPTTHLSLRSRAGRNSENLWLRSAASSQKSKGRFCNLTIRAGTPSKPAEPIGPVFTKLKPWQIPKRDWFDKDFLFGASTSAYQIEGAWNEDGKGPSTWDHFCHTYPERISDRTNGDVAANSYHLYEEDVKALKDMGMKVYRFSIAWSRILPDGTGKVNQAGIDYYNKLINSLIDNDIVPYVTIWHWDTPQALEDKYGGFLNRKIVDDYKQFAEVCFKNFGDRVKNWFTFNEPHTYCCFSYGEGIHAPGRCSPGMDCAVPKGDSLREPYTAGHHILLAHAEAVELFKACYNKHGDSKIGMAFDVMGYEPFQDSFLDDQARERSIDYNLGWFLEPVVRGDYPFSMRSLIGDRLPKFTKEEQEKLASSCDIMGLNYYTSRFSKHIDISSDFTPKLNTDDAYASSETKGSDGNDIGPITGTYWIYMYPKGLTDLLLIMKEKYGNPPIFITENGIADVDFDPTMTDPLDDWKRLDYLQRHISAVKDAIDQGADVRGHFTWGLIDNFEWSLGYSSRFGLVYIDKKDGNKRKLKKSAKWFAKFNSVPKRLLKTTNNNATVTVTSVSV,seq_e3065958d9876e07,nadp+ +fold1_WT_idx001790,test,N=C(N)NCCC[C@H](N)C(=O)O,MNVFFMFSLLFLAALGSCADDRNPLAECFQENDYEEFLEIARNGLKATSNPKHVVIVGAGMAGLSAAYVLAGAGHQVTVLEASERPGGRVRTYRNEEAGWYANLGPMRLPEKHRIVREYIRKFDLRLNEFSQENDNAWYFIKNIRKKVGEVKKDPGLLKYPVKPSEAGKSAGQLYEESLGKVVEELKRTNCSYILNKYDTYSTKEYLIKEGDLSPGAVDMIGDLLNEDSGYYVSFIESLKHDDIFAYEKRFDEIVDGMDKLPTAMYRDIQDKVHFNAQVIKIQQNDQKVTVVYETLSKETPSVTADYVIVCTTSRAVRLIKFNPPLLPKKAHALRSVHYRSGTKIFLTCTTKFWEDDGIHGGKSTTDLPSRFIYYPNHNFTNGVGVIIAYGIGDDANFFQALDFKDCADIVFNDLSLIHQLPKKDIQSFCYPSVIQKWSLDKYAMGGITTFTPYQFQHFSDPLTASQGRIYFAGEYTAQAHGWIDSTIKSGLRAARDVNLASENPSGIHLSNDNEL,seq_5d590e3bd8d30824,nadp+ +fold1_WT_idx001791,test,CCCC[C@H](N)C(=O)O,MNVFFMFSLLFLAALGSCADDRNPLAECFQENDYEEFLEIARNGLKATSNPKHVVIVGAGMAGLSAAYVLAGAGHQVTVLEASERPGGRVRTYRNEEAGWYANLGPMRLPEKHRIVREYIRKFDLRLNEFSQENDNAWYFIKNIRKKVGEVKKDPGLLKYPVKPSEAGKSAGQLYEESLGKVVEELKRTNCSYILNKYDTYSTKEYLIKEGDLSPGAVDMIGDLLNEDSGYYVSFIESLKHDDIFAYEKRFDEIVDGMDKLPTAMYRDIQDKVHFNAQVIKIQQNDQKVTVVYETLSKETPSVTADYVIVCTTSRAVRLIKFNPPLLPKKAHALRSVHYRSGTKIFLTCTTKFWEDDGIHGGKSTTDLPSRFIYYPNHNFTNGVGVIIAYGIGDDANFFQALDFKDCADIVFNDLSLIHQLPKKDIQSFCYPSVIQKWSLDKYAMGGITTFTPYQFQHFSDPLTASQGRIYFAGEYTAQAHGWIDSTIKSGLRAARDVNLASENPSGIHLSNDNEL,seq_5d590e3bd8d30824,nadp+ +fold1_MD_idx001793,test,O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,MAFPAGFGWAAATAAYQVEGGWDADGKGPCVWDTFTHQGGERVFKNQTGDVACGSYTLWEEDLKCIKQLGLTHYRFSLSWSRLLPDGTTGFINQKGIDYYNKIIDDLLKNGVTPIVTLYHFDLPQTLEDQGGWLSEAIIESFDKYAQFCFSTFGDRVKQWITINEANYLSVMSYDLGMFPPGIPHFGTGGYQAAHNLIKAHARSWHSYDSLFRKKQKGMVSLSLFAVWLEPADPNSVSDQEAAKRAITFHLDLFAKPIFIDGDYPEVVKSQIASMSQKQGYPSSRLPEFTEEEKKMIKGTADFFAVQYYTTRLIKYQENKKGELGILQDAEIEFFPDPSWKNVDWIYVVPWGVCKLLKYIKDTYNNPVIYITENGFPQSDPAPLDDTQRWEYFRQTFQELFKAIQLDKVNLQVYCAWSLLDNFEWNQGYSSRFGLFHVDFEDPARPRVPYTSAKEYAKIIRNNGLEAHL,seq_a028a72a1c1005a1,nadh +fold1_MD_idx001796,test,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,MAFPAGFGWAAATAAYQVEGGWDADGKGPCVWDTFTHQGGERVFKNQTGDVACGSYTLWEEDLKCIKQLGLTHYRFSLSWSRLLPDGTTGFINQKGIDYYNKIIDDLLKNGVTPIVTLYHFDLPQTLEDQGGWLSEAIIESFDKYAQFCFSTFGDRVKQWITINEANYLSVMSYDLGMFPPGIPHFGTGGYQAAHNLIKAHARSWHSYDSLFRKKQKGMVSLSLFAVWLEPADPNSVSDQEAAKRAITFHLDLFAKPIFIDGDYPEVVKSQIASMSQKQGYPSSRLPEFTEEEKKMIKGTADFFAVQYYTTRLIKYQENKKGELGILQDAEIEFFPDPSWKNVDWIYVVPWGVCKLLKYIKDTYNNPVIYITENGFPQSDPAPLDDTQRWEYFRQTFQELFKAIQLDKVNLQVYCAWSLLDNFEWNQGYSSRFGLFHVDFEDPARPRVPYTSAKEYAKIIRNNGLEAHL,seq_a028a72a1c1005a1,oxaloacetate +fold1_WT_idx001799,test,NCC[C@H](N)C(=O)O,MNDFLLLLLVLFLGVPRSENHVINLEECFQEPEYENWLATASHGLTKTLNPKKIVIVGAGISGLTAAKLFREAGHEVVILEASDRVGGRIKTHREDGWYVDVGPMRVPQTHRIVREYIKKFNISLNPFRQTDENAWYLIKHVRQKMSANNPENFGYQLNPNERGKSASQLFDETLDKVTDDCTLQKEKYDSFSTKEYLIKEGKLSTGAVEMIGDFLNEEAGFHNSFLISVMDHFLFLNNSFDEITGGFDQLPERFFKDMDSIVHLNSTVEKIVHINNKVTVFYEGLSTNMRLVADYVLITATARATRLIKFVPPLSIPKTRALRSLIYASATKIILVCTDKFWEKDGIHGGRSITDLPSRVIYYPNHDFTNGIGVLLASYTWYSDSEFYTTLSDEKCVDVVMDDLVEIHNVSKDYLKSVCGKHVVQKWALDQYSMGAFSTYTPYQITHYSQMLAQNEGRIYFAGEYTAHPHGWIETSMKSAIREAINIHNA,seq_4710f3e100504a6f,nad+ +fold1_MD_idx001810,test,OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,MTKEVCSNIGLWLLLTLLIGNYVVNLEASHHVYKRLTQSTNTKSPSVNQPYRTGFHFQPPKNWMNDPNGPMIYKGIYHLFYQWNPKGAVWGNIVWAHSTSTDLINWDPHPPAIFPSAPFDINGCWSGSATILPNGKPVILYTGIDPKNQQVQNIAEPKNLSDPYLREWKKSPLNPLMAPDAVNGINASSFRDPTTAWLGQDKKWRVIIGSKIHRRGLAITYTSKDFLKWEKSPEPLHYNDGSGMWECPDFFPVTRFGSNGVETSSFGEPNEILKHVLKISLDDTKHDYYTIGTYDRVKDKFVPDNGFKMDGTAPRYDYGKYYASKTFFDSAKNRRILWGWTNESSSVEDDVEKGWSGIQTIPRKIWLDRSGKQLIQWPVREVERLRTKQVKNLRNKVLKSGSRLEVYGVTAAQADVEVLFKVRDLEKADVIEPSWTDPQLICSKMNVSVKSGLGPFGLMVLASKNLEEYTSVYFRIFKARQNSNKYVVLMCSDQSRSSLKEDNDKTTYGAFVDINPHQPLSLRALIDHSVVESFGGKGRACITSRVYPKLAIGKSSHLFAFNYGYQSVDVLNLNAWSMNSAQIS,seq_629c214431abc50d,nad+ +fold1_WT_idx001816,test,CSCC[C@H](N)C(=O)O,DDRRSPLEECFQQNDYEEFLEIARNSQLYQESLREDSSYHLSFIESLKSDALFSYEKKFWEADGIHGGKVINDLSLIHDLPKREIQALCYPSIKK,seq_5da46cfc3125af45,nadh +fold1_WT_idx001821,test,CC(C)C[C@H](N)C(=O)O,MNVFSIFSLVFLAAFGSCADDRRSALEECFREADYEEFLEIARNGLKKTSNPKHVVVVGAGMAGLSAAYVLAGAGHRVTLLEASDRVGGRVNTYRDEKEGWYVNMGPMRLPERHRIVRTYIAKFGLKLNEFFQENENAWYFIRNIRKRVWEVKKDPGVFKYPVKPSEEGKSASQLYRESLKKVIEELKRTNCSYILDKYDTYSTKEYLIKEGNLSRGAVDMIGDLLNEDSSYYLSFIESLKNDDLFSYEKRFDEISDGFDQLPKSMHQAIAEMVHLNAQVIKIQRDAEKVRVAYQTPAKTLSYVTADYVIVCATSRAVRRISFEPPLPPKKAHALRSIHYKSATKIFLTCTRKFWEADGIHGGKSTTDLPSRFIYYPNHNFTSGVGVIVAYVLADDSDFFQALDIKTSADIVINDLSLIHQLPKNEIQALCYPSLIKKWSLDKYTMGALTSFTPYQFQDYIETVAAPVGRIYFAGEYTATVHGWLDSTIKSGLTAARNVNRASQKPSRIHLINDNQL,seq_9de69bde1a0f7937,oxaloacetate +fold1_WT_idx001822,test,CC[C@H](C)[C@H](N)C(=O)O,MNVFSIFSLVFLAAFGSCADDRRSALEECFREADYEEFLEIARNGLKKTSNPKHVVVVGAGMAGLSAAYVLAGAGHRVTLLEASDRVGGRVNTYRDEKEGWYVNMGPMRLPERHRIVRTYIAKFGLKLNEFFQENENAWYFIRNIRKRVWEVKKDPGVFKYPVKPSEEGKSASQLYRESLKKVIEELKRTNCSYILDKYDTYSTKEYLIKEGNLSRGAVDMIGDLLNEDSSYYLSFIESLKNDDLFSYEKRFDEISDGFDQLPKSMHQAIAEMVHLNAQVIKIQRDAEKVRVAYQTPAKTLSYVTADYVIVCATSRAVRRISFEPPLPPKKAHALRSIHYKSATKIFLTCTRKFWEADGIHGGKSTTDLPSRFIYYPNHNFTSGVGVIVAYVLADDSDFFQALDIKTSADIVINDLSLIHQLPKNEIQALCYPSLIKKWSLDKYTMGALTSFTPYQFQDYIETVAAPVGRIYFAGEYTATVHGWLDSTIKSGLTAARNVNRASQKPSRIHLINDNQL,seq_9de69bde1a0f7937,oxaloacetate +fold1_WT_idx001827,test,N[C@@H](CC(=O)O)C(=O)O,MNVFSIFSLVFLAAFGSCADDRRSALEECFREADYEEFLEIARNGLKKTSNPKHVVVVGAGMAGLSAAYVLAGAGHRVTLLEASDRVGGRVNTYRDEKEGWYVNMGPMRLPERHRIVRTYIAKFGLKLNEFFQENENAWYFIRNIRKRVWEVKKDPGVFKYPVKPSEEGKSASQLYRESLKKVIEELKRTNCSYILDKYDTYSTKEYLIKEGNLSRGAVDMIGDLLNEDSSYYLSFIESLKNDDLFSYEKRFDEISDGFDQLPKSMHQAIAEMVHLNAQVIKIQRDAEKVRVAYQTPAKTLSYVTADYVIVCATSRAVRRISFEPPLPPKKAHALRSIHYKSATKIFLTCTRKFWEADGIHGGKSTTDLPSRFIYYPNHNFTSGVGVIVAYVLADDSDFFQALDIKTSADIVINDLSLIHQLPKNEIQALCYPSLIKKWSLDKYTMGALTSFTPYQFQDYIETVAAPVGRIYFAGEYTATVHGWLDSTIKSGLTAARNVNRASQKPSRIHLINDNQL,seq_9de69bde1a0f7937,deamino-nadh +fold1_WT_idx001828,test,NCCc1ccc(O)cc1,KFALFSVLTLLSFHAVFSFTPLHTQHPLDPITKEEFLAVQTIVQNKYPISNNKLAFHYIGVDDPEKDLVLKYETSPTLISIPRKIFVVAIINSQTHEILIDLTIKSIVSDNIHNGYGFPVLSAAEQFLAIDLPLKYPPFIASVNKRGLNISEIVCSSFTMGWFGEEKNSRTVRVDCFMKESTVNIYVRPITGITIVADLDLMKIVEYHDRDTEAVPTAENTEYQVSKQSPPFGPKQHSLTSHQPQGPGFQINGTSVSWANWKFHIGFDVRAGIVISLASIYDLEKHKSRRVLYKGYISELFVPYQDPTEEFYFKTFFDSGEFGFGLSTVSLIPNRDCPPHAQFIDTYIHSADGTPIFLENAICVFEQYGNIMWRHTETGIPNESIEESRTEVDLAIRTVVTVGNYDNVLDWEFKTSGWMKPSIALSGILEIKGTNIKHKDEIKEEIHGKLVSANSIGIYHDHFYIYYLDFDIDGTQNSFEKTSLKTVRIVDGGSKRKSYWTTETQTAKTESDAKITIGLAPAELVVVNPNIKTAVGNEVGYRLIPAIPAHPLLTEDDYPQIRGAFTNYNVWVTPYNRTEKWAGGLYVDHSRGDDTLAVWTKKNREIVNKDIVMWHVVGIHHVPAQEDFPIMPLLSTSFELRPTNFFERNPVLKTLPPRDFTWPGCSN,seq_9a2295e8985f0799,nadh +fold1_MD_idx001839,test,CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MKIGIIGAMEEEVTLLRDKIENRQTISLGGCEIYTGQLNGTEVALLKSGIGKVAAALGATLLLEHCKPDVIINTGSAGGLAPTLKVGDIVVSDEARYHDADVTAFGYEYGQLPGCPAGFKADDKLIAAAEACIAELNLNAVRGLIVSGDAFINGSVGLAKIRHNFPQAIAVEMEATAIAHVCHNFNVPFVVVRAIADVADQQSHLSFDEFLAVAAKQSSLMVESLVQKLAHG,seq_d97bf7e96645b376,oxaloacetate +fold1_WT_idx001841,test,N=C(O)CC[C@@H](N)C(=O)O,MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL,seq_090f564f2904021a,d-glucose +fold1_WT_idx001842,test,CSCC[C@@H](N)C(=O)O,MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL,seq_090f564f2904021a,scyllo-inositol +fold1_WT_idx001843,test,C[C@@H](N)C(=O)O,MRVCIIGAGVIGHSTAQSIYQHFHDRIAPLTIEVYADVFTPLTTSDGAAGLWQPYLYDKGNVQETKWNKETFQYLLSCLSSPDSVRMGIFLQSGYNLCTEPLPDPSFKDTVLGFRKLTQRELDMFPGYSFGWFNTALMVEGKTYLPWLMDWLRQRKVKFYQRKIGSFKELADIGADVIINCSGVRSGDLQPDPELQPGRGQIIKVDAPWLKHWILTHDSSSGVYNSPYIIPGSRLVTVGGVFQIGNWNLQNSSVDHKGIWEAACKLDPSLQHARIVEDWTGLRPARSKVRLERETIRSGPTSFEVIHNYGHGGFGLTIHRGCAEEAARLFGQILEQKGLLAHSKSRL,seq_ecc12a7da3835f32,scyllo-inositol +fold1_WT_idx001850,test,N[C@H](Cc1ccccc1)C(=O)O,MRVVVIGAGVIGLSTALCIHERYHSVLQPLDIKVYADRFTPLTTTDVAAGLWQPYLSDPNNPQEADWSQQTFDYLLSHVHSPNAENLGLFLISGYNLFHEAIPDPSWKDTVLGFRKLTPRELDMFPDYGYGWFHTSLILEGKNYLQWLTERLTERGVKFFQRKVESFEEVAREGADVIVNCTGVWAGALQRDPLLQPGRGQIMKVDAPWMKHFILTHDPERGIYNSPYIIPGTQTVTLGGIFQLGNWSELNNIQDHNTIWEGCCRLEPTLKNARIIGERTGFRPVRPQIRLEREQLRTGPSNTEVIHNYGHGGYGLTIHWGCALEAAKLFGRILEEKKLSRMPPSHL,seq_24d648ffae60e5c1,l-arabinose +fold1_MD_idx001852,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O,MKIGIIGAMEEEVTLLRDKIENRQTISLGGCEIYTGQLNGTEVALLKSGIGKVAAALGATLLLEHCKPDVIINTGSAGGLAPTLKVGDIVVSDEARYHDADVTAFGYEYGQLPGCPAGFKADDKLIAAAEACIAELNLNAVRGLIVSGDAFINGSVGLAKIRHNFPQAIAVEMEATAIAHVCHNFNVPFVVVRAISDVADQQSHLSADEFLAVAAKQSSLMVESLVQKLAHG,seq_e470fca957ce64ce,l-arabinose +fold1_WT_idx001854,test,N[C@H](Cc1cnc[nH]1)C(=O)O,MRVVVIGAGVIGLSTALCIHERYHSVLQPLDIKVYADRFTPLTTTDVAAGLWQPYLSDPNNPQEADWSQQTFDYLLSHVHSPNAENLGLFLISGYNLFHEAIPDPSWKDTVLGFRKLTPRELDMFPDYGYGWFHTSLILEGKNYLQWLTERLTERGVKFFQRKVESFEEVAREGADVIVNCTGVWAGALQRDPLLQPGRGQIMKVDAPWMKHFILTHDPERGIYNSPYIIPGTQTVTLGGIFQLGNWSELNNIQDHNTIWEGCCRLEPTLKNARIIGERTGFRPVRPQIRLEREQLRTGPSNTEVIHNYGHGGYGLTIHWGCALEAAKLFGRILEEKKLSRMPPSHL,seq_24d648ffae60e5c1,l-arabinose +fold1_WT_idx001860,test,O=C([O-])C1=NCCC1,MTALSPIPVFDAADTAALLAYPALLATLGQAVADYAAGEIVSPERLVVPLQAGGVMLSMPSSARDLATHKLVNVCPGNGARGLPTILGQVTAYDASTGEMRFALDGPTVTGRRTAAVTALGIQALHGAAPRDILLIGTGKQAANHAEALAAIFPEARLHVRGTSADSAAAFCAAHRAQAPRLVPLDGDAIPDAIDVVVTLTTSRTPVYREAAREGRLVVGVGAFTADAAEIDANTVRASRLVVDDPAGARHEAGDLIVAQVDWQHVASLADVLGGTFDRSGPLLFKSVGCAAWDLAACRTARDALAARRAG,seq_c3119e9fab5c2616,d-talose +fold1_WT_idx001869,test,O=C([O-])C1=NCCC1,MIRMTLDEVRELAVRILRRHAFSEAHVQAVADTLVAGERDECASHGIWRLLGCIATLKAGKVSADAEPELHDIAPGLLRVDAHGGFSQCAFRLGLPHLLEKARSQGIAAMAVNRCVHFSALWVEVEALTEAGLVALATTPSHAWVAPAGGRKPIFGTNPIAFGWPRPDGPPFVFDFATSAVARGEIQLHERAGKPIPLGWGVDEQGEPTTDASAALRGAMLTFGGHKGSALAAMVELLAGPLIGDLTSAESLAYDEGSRSSPYGGELLIAIDPRRMLGASAEEHLARAETLFEGIVEQGARLPSQRRFEARERSARDGVTIPEALHRELLALLE,seq_9503747856d0f963,l-malate +fold1_WT_idx001873,test,N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2,MERSSNEVSNPVAGNFVFPSNATFGMGDRVRKKSGAAWQGQIVGWYCTNLTPEGYAVESEAHPGSVQIYPVAALERIN,seq_ce03b8231782dd8a,l-malate +fold1_WT_idx001875,test,N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2,MMEQVCDVFDIYAICACCKVESKNEGKKNEVFNNYTFRGLGNKGVLPWKCNSLDMKYFRAVTTYVNESKYEKLKYKRCKYLNKETVDNVNDMPNSKKLQNVVVMGRTNWESIPKKFKPLSNRINVILSRTLKKEDFDEDVYIINKVEDLIVLLGKLNYYKCFIIGGSVVYQEFLEKKLIKKIYFTRINSTYECDVFFPEINENEYQIISVSDVYTSNNTTLDFIIYKKTNNKMLNEQNCIKGEEKNNDMPLKNDDKDTCHMKKLTEFYKNVDKYKINYENDDDDEEEDDFVYFNFNKEKEEKNKNSIHPNDFQIYNSLKYKYHPEYQYLNIIYDIMMNGNKQSDRTGVGVLSKFGYIMKFDLSQYFPLLTTKKLFLRGIIEELLWFIRGETNGNTLLNKNVRIWEANGTREFLDNRKLFHREVNDLGPIYGFQWRHFGAEYTNMYDNYENKGVDQLKNIINLIKNDPTSRRILLCAWNVKDLDQMALPPCHILCQFYVFDGKLSCIMYQRSCDLGLGVPFNIASYSIFTHMIAQVCNLQPAQFIHVLGNAHVYNNHIDSLKIQLNRIPYPFPTLKLNPDIKNIEDFTISDFTIQNYVHHEKISMDMAA,seq_4810858416816162,fumarate +fold1_WT_idx001879,test,CN(Cc1cnc2nc(=N)[nH]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,MDWQKSLTLIVALTLSRGIGLKNDLPWKLKSDMMFFSRVTSGLLVTRSTGQMNVVLMGRKTWESLPAHSRPLKNRINVVISRQEVLDLGGGAYHARSLDDALALLSQIYDSTSKIQLNRVFVIGGGELYKAAMEHSRLNRIIATVIHNEVDCDVFFPIDFRSSQSCLPWRKQDHSVLEAWVGSKVPQGKINENGFIYEFEMWIRDI,seq_6b56c466af71e36d,fumarate +fold1_WT_idx001882,test,N=c1nc(O)c2nc(CNc3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,MTAFLWAQDRDGLIGKDGHLPWHLPDDLHYFRAQTVGKIMVVGRRTYESFPKRPLPERTNVVLTHQEDYQAQGAVVVHDVAAVFAYAKQHPDQELVIAGGAQIFTAFKDDVDTLLVTRLAGSFEGDTKMIPLNWDDFTKVSSRTVEDTNPALTHTYEVWQKKA,seq_1fce9521d5f2ffc5,fumarate +fold1_MD_idx001884,test,O=C([O-])C1=C(C[n+]2ccccc2)CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12,MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGDCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGSMLKDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP,seq_99fa9bb63e19453e,mg2+ +fold1_MD_idx001890,test,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12,MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGNCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGCMLKDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP,seq_3ec8577bd4ca2071,nad+ +fold1_MD_idx001891,test,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12,MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGDCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGCMLRDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP,seq_ecf3a2cac003a717,nad+ +fold1_MD_idx001899,test,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12,MKKNTLLKVGLCVGLLGTIQFVSTISSVQASQKVEKTVIKNETGTISISQLNKNVWVHTELGSFNGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFQKRVTDVIITHAHAERIGGIKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQTVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYNILVGGCLVKSTSAKDLGNVADAYVNEWSTSIENVLKRYRNINAVVPGHGEVGDKGLLLHTLDLLK,seq_b8adef0914c13270,nad+ +fold1_MD_idx001905,test,[Zn+2],MKKNTLLKVGLCVGLLGTIQFVSTISSVQASQKVEKTVIKNETGTISISQLNKNVWVHTELGSFNGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFQKRVTDVIITSAHADRIGGIKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQTVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYNILVGGCLVKSTSAKDLGNVADAYVNEWSTSIENVLKRYRNINAVVPGHGEVGDKGLLLHTLDLLK,seq_549ad7189544782a,l-malate +fold1_WT_idx001916,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MKIISAEQVHQNLNFEELIPLLKQSFSRPFSMPQRQVYSLAPEQSENHDAFALLPSWNEEVIGNKAFTYFPDNAKKHDLPGLFSKIMLFKRQTGEPLALVDGTSVTYWRTAAISALASQLLSRKNSQHLMLFGTGNLASYLVKAHLTVRDIKQVTLWGRNAKKVSKLIADFSILYPAVTFKTSVDVNAEVASADIICCATGAKTPLFDGNSVSAGCHIDCLGNHMTDARECDTTTILRARVFVDSLTNTLNEAGELLIPMAEDAFNKDEIVGELADMCKTPSMLRQSSDEITLFKSVGTAISDLVAAHSVVEKLAD,seq_73706a378b3b18fa,"erythro-2,3-butanediol" +fold1_WT_idx001918,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MKIISAEQVHQNLNFEELIPLLKQSFSRPFSMPQRQVYSLAPEQSENHDAFALLPSWNEEVIGNKAFTYFPDNAKKHDLPGLFSKIMLFKRQTGEPLALVDGTSVTYWRTAAISALASQLLSRKNSQHLMLFGTGNLASYLVKAHLTVRDIKQVTLWGRNAKKVSKLIADFSILYPAVTFKTSVDVNAEVASADIICCATGAKTPLFDGNSVSAGCHIDCLGNHMTDARECDTTTILRARVFVDSLTNTLNEAGELLIPMAEDAFNKDEIVGELADMCKTPSMLRQSSDEITLFKSVGTAISDLVAAHSVVEKLAD,seq_73706a378b3b18fa,nadp+ +fold1_WT_idx001920,test,N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21,MPSAQIIDGKAIAAAIRSELKDKVAALRELYGGRVPGLASIIVGQRMDSKKYVQLKHKAAAEVGMASFNVELPEDISQEVLEVNVEKLNNDPNCHGIIVQLPLPKHLNENRAIEKIHPHKDADALLPVNVGLLHYKGREPPFTPCTAKGVIVLLKRCGIEMAGKRAVVLGRSNIVGAPVAALLMKENATVTIVHSGTSTEDMIDYLRTADIVIAAMGQPGYVKGEWIKEGAAVVDVGTTPVPDPSRKDGYRLVGDVCFEEAAARAAWISPVPGGVGPMTIAMLLENTLEAFKAALGVS,seq_bf0d8125f2333d0e,nadp+ +fold1_MD_idx001922,test,N=C(N)NCCC[C@H](N)C(=O)O,MSSKPKPIEIIGAPFSKGQPRGGVEKGPAALRKAGLVEKLKETEYNVRDHGDLAFVDVPNDSPFQIVKNPRSVGKANEQLAAVVAETQKNGTISVVLGGDESMAIGSISGHARVHPDLCVIWVDAHTDINTPLTTSSGNLHGQPVAFLLKELKGKFPDVPGFSWVTPCISAKDIVYIGLRDVDPGEHYIIKTLGIKYFSMTEVDKLGIGKVMEETFSYLLGRKKRPIHLSFDVDGLDPVFTPATGTPVVGGLSYREGLYITEEIYKTGLLSGLDIMEVNPTLGKTPEEVTRTVNTAVALTLSCFGTKREGNHKPETDYLKPPK,seq_f170ae0d711af4a3,nadp+ +fold1_MD_idx001926,test,[Mn+2],MSSKPKPIEIIGAPFSKGQPRGGVEKGPAALRKAGLVEKLKETEYNVRDHGDLAFVDVPNDSPFQIVKNPRSVGKANEQLAAVVAETQKNGTISVVLGGDHSMAIGSISGHARVHPDLCVIWVDAHTDINTPLTTSSGNLAGQPVAFLLKELKGKFPDVPGFSWVTPCISAKDIVYIGLRDVDPGEHYIIKTLGIKYFSMTEVDKLGIGKVMEETFSYLLGRKKRPIHLSFDVDGLDPVFTPATGTPVVGGLSYREGLYITEEIYKTGLLSGLDIMEVNPTLGKTPEEVTRTVNTAVALTLSCFGTKREGNHKPETDYLKPPK,seq_f0523ae148b7d2d0,nadp+ +fold1_WT_idx001930,test,O=C(O)CCCC(=O)O,MAAVTLHLRAETKPLEARAALTPTTVKKLIAKGFKIYVEDSPQSTFNINEYRQAGAIIVPAGSWKTAPRDRIIIGLKEMPETDTFPLVHEHIQFAHCYKDQAGWQNVLMRFIKGHGTLYDLEFLENDQGRRVAAFGFYAGFAGAALGVRDWAFKQTHSDDEDLPAVSPYPNEKALVKDVTKDYKEALATGARKPTVLIIGALGRCGSGAIDLLHKVGIPDANILKWDIKETSRGGPFDEIPQADIFINCIYLSKPIAPFTNMEKLNNPNRRLRTVVDVSADTTNPHNPIPIYTVATVFNKPTVLVPTTAGPKLSVISIDHLPSLLPREASEFFSHDLLPSLELLPQRKTAPVWVRAKKLFDRHCARVKRSSRL,seq_27827d20d57e10f3,nadp+ +fold1_MD_idx001936,test,N=C(N)NCCC[C@H](N)C(=O)O,MSTEKTKLGVHSEAGKLRKVMVCSPGLAHQRLTPSNCDELLFDDVIWVNQAKRDHFDFVTKMRERGIDVLEMHNLLTETIQNPEALKWILDRKITADSVGLGLTSELRSWLESLEPRKLAEYLIGGVAADDLPASEGANILKMYREYLGHSSFLLPPLPNTQFTRDTTCWIYGGVTLNPMYWPARRQETLLTTAIYKFHPEFANAEFEIWYGDPDKDHGSSTLEGGDVMPIGNGVVLIGMGELSSRQAIGQVAQSLFAKGAAERVIVAGLPKSRAAMHLDTVFSFCDRDLVTVFPEVVKEIVPFSLRPDPSSPYGMNIRREEKTFLEVVAESLGLKKLRVVETGGNSFAAEREQWDDGNNVVCLEPGVVVGYDRNTYTNTLLRKAGVEVITISASELGRGRGGGHCMTCPIVRDPIDY,seq_9703222cbf4efcbe,nadp+ +fold1_WT_idx001951,test,CC1=CC(=O)c2ccccc2C1=O,MSKLISDAIAAEDASKWNTSYELYPPRSEKAEEDMMKVLVPNFMHQSPVFLDLTWGAGGRTSGTTMRLCKDLQHAHPDTPINMHITCTNTPKGLIKETLEFAKTHGIRNILALRGDPPSGEEFQVDPDGFACARDLVRYIRDTYGDYFCVSVAGYPEGHPSRIAENGTISHEDHQKELEYLKEKVDAGASFIITQLFYDASLYVKFVKRCREVGITVPILAGLLPITTYAGFVRMVSLCKTSVPSDVKKRVEELKENPDGLKEYGVEQCVQMIECIRASGLDYHHLHFYTLNNSAQIFKILKRLNALVE,seq_ec21a14588c98748,nadp+ +fold1_MD_idx001953,test,CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MNCKNMDTSYEIINYLTKDELDIDLSCMDKKERYKIWKRLPKCELHCHLDVCFSVDFFLNVIRKYNIQPNMSDEEIIDYYLFSKPGKSLDEFVEKALRLTDIYIDYTVVEDLAKHAVFNKYKEGVVLMEFRYSPSFMSFKHNLDKDLIHEAIVKGLNEAVALLEYKIQVGLLCIGDGGLSHERMKEAAEFCIKHKKDFVGYDHAGHEVDLKPFKDIFDNIREEGISLSVHAGEDVSIPNLNSLYTAINLLHVKRIGHGIRVSESQELIDLVKEKDILLEVCPISNVLLNNVKSMDTHPIRMLYDAGVKVSVNSDDPGMFLTNITDNYEELYTHLNFTLADFMKMNLWAVQKSFVDPDIKNKIISKYF,seq_7721c48d6675c4d1,nadp+ +fold1_MD_idx001964,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)C=O)[C@@H](O)[C@H]1O,MGRVYYGGVERTYLYRGRILNLALEGRYEIVEHKPAVAVIALREGRMLFVRQMRPAVGLAPLEIPAGLIEPGEDPLEAARRELAEETGLSGDLTYLFSYFVSPGFTDEKTHVFLAENLKEVEAHPDEDQAIEVVWMRPEEALERHQRGEVEFSATGLVGVLYYHAFLRGR,seq_336a182dc76bb56d,nadp+ +fold1_MD_idx001967,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)C=O)[C@@H](O)[C@H]1O,MGRVYYGGVERTYLYRGRILNLALEGQYEIVEHKPAVAVIALREGRMLFVRQMRPAVGLAPLEIPAGLIEPGEDPLEAARRELAEETGLSGDLTYLFSYFVSPGFTDEKTHVFLAENLKEVEAHPDEDEAIEVVWMRPEEALERHQRGEVEFSATGLVGVLYYHAFLRGR,seq_9f74c51d98684558,nadp+ +fold1_WT_idx001971,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MKVVVVGCTHAGTSAVKSILANHPEAEVTVYERNDNISFLSCGIALYVGGVVKNAADLFYSNPEELASLGATVKMEHNVEEINVDDKTVTAKNLQTGATETVSYDKLVMTTGSWPIIPPIPGIDAENILLCKNYSQANVIIEKAKDAKRVVVVGGGYIGIELVEAFVESGKQVTLVDGLDRILNKYLDKPFTDVLEKELVDRGVNLALGENVQQFVADEQGKVAKVITPSQEFEADMVIMCVGFRPNTELLKDKVDMLPNGAIEVNEYMQTSNPDIFAAGDSAVVHYNPSQTKNYIPLATNAVRQGMLVGRNLTEQKLAYRGTQGTSGLYLFGWKIGSTGVTKESAKLNGLDVEATVFEDNYRPEFMPTTEKVLMELVYEKGTQRIVGGQLMSKYDITQSANTLSLAVQNKMTVEDLAISDFFFQPHFDRPWNYLNLLAQAALENM,seq_2e65e17a836e9c00,nadp+ +fold1_WT_idx001983,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MPKIVVVGAVAGGATCASQIRRLDKESDIIIFEKDRDMSFANCALPYVIGEVVEDRRYALAYTPEKFYDRKQITVKTYHEVIAINDERQTVSVLNRKTNEQFEESYDKLILSPGASANSLGFESDITFTLRNLEDTDAIDQFIKANQVDKVLVVGAGYVSLEVLENLNERGLHPTLIHRSDKINKLMDADMNQPILDELDKREIPYRLNEEINAINGNEITFKSGKVEHYDMIIEGVGTHPNSKFIESSNIKLDRKGFIPVNDKFETNVPNIYAIGDIATSHYRHVDLPASVPLAWGAHRAASIVAEQIAGNDTIEFKGFLGNNIVKFFDYTFASVGVKPNELKQFDYKMVEVTQGAHANYYPGNSPLHLRVYYDTSNRQILRAAAVGKEGADKRIDVLSMAMMNQLTVDELTEFEVAYAPPYSHPKDLINMIGYKAK,seq_12e05ef932e4615c,l-malate +fold1_WT_idx001987,test,[Cr+6],MKTYDLIVIGTGPGGYPAAIRGAQLGLKVLAVEAAEVGGVCLNVGCIPTKALLHAAETVHHLKGAEGFGLKAKPELDLKKLGAWRDGVVKKLTGGVAGLLKGNKVELLRGFARFKGPREIEVNGETYGAQSFIIATGSEPMPLKGFPFGEDVWDSTRALRVEEGIPKRLLVIGGGAVGLELGQIYHRLGSEVTLIEYMPEILPAGDRETAALLRKALEKEGLKVRTGTKAVGYEKKQDGLHVLLEAAQGGSQEEIVVDKILVAVGRRPRTEGLGLEKAGVKVDERGFIQVNARMETSAPGVYAIGDVARPPLLAHKAMKEGLVAAENAAGKNALFDFQVPSVVYTGPEWAGVGLTEEEARKAGYNVKVGKFPFSASGRALTLGGAEGLIKVVGDAETDLLLGVFVVGPQAGELIAEATLALEMGATVSDLGLTIHPHPTLSEGLMEAAEALHKQAIHILNR,seq_b1d0b75ff7017954,l-malate +fold1_WT_idx001992,test,N=C(O)CCCCC(S)CCS,MAMANLARRKGYSLLSSETLRYSFSLRSRAFASGSDENDVVIIGGGPGGYVAAIKAAQLGFKTTCIEKRGALGGTCLNVGCIPSKALLHSSHMYHEAKHSFANHGVKVSNVEIDLAAMMGQKDKAVSNLTRGIEGLFKKNKVTYVKGYGKFVSPSEISVDTIEGENTVVKGKHIIIATGSDVKSLPGVTIDEKKIVSSTGALALSEIPKKLVVIGAGYIGLEMGSVWGRIGSEVTVVEFASEIVPTMDAEIRKQFQRSLEKQGMKFKLKTKVVGVDTSGDGVKLTVEPSAGGEQTIIEADVVLVSAGRTPFTSGLNLDKIGVETDKLGRILVNERFSTNVSGVYAIGDVIPGPMLAHKAEEDGVACVEYLAGKVGHVDYDKVPGVVYTNPEVASVGKTEEQVKETGVEYRVGKFPFMANSRAKAIDNAEGLVKIIAEKETDKILGVHIMAPNAGELIHEAAIALQYDASSEDIARVCHAHPTMSEAIKEAAMATYDKPIHI,seq_d36127faf898f316,l-malate +fold1_WT_idx001993,test,O=C(O)CCC(=O)C(=O)O,MQSWSRVYCSLAKRGHFNRISHGLQGLSAVPLRTYADQPIDADVTVIGSGPGGYVAAIKAAQLGFKTVCIEKNETLGGTCLNVGCIPSKALLNNSHYYHMAHGKDFASRGIEMSEVRLNLDKMMEQKSTAVKALTGGIAHLFKQNKVVHVNGYGKITGKNQVTATKADGGTQVIDTKNILIATGSEVTPFPGITIDEDTIVSSTGALSLKKVPEKMVVIGAGVIGVELGSVWQRLGADVTAVEFLGHVGGVGIDMEISKNFQRILQKQGFKFKLNTKVTGATKKSDGKIDVSIEAASGGKAEVITCDVLLVCIGRRPFTKNLGLEELGIELDPRGRIPVNTRFQTKIPNIYAIGDVVAGPMLAHKAEDEGIICVEGMAGGAVHIDYNCVPSVIYTHPEVAWVGKSEEQLKEEGIEYKVGKFPFAANSRAKTNADTDGMVKILGQKSTDRVLGAHILGPGAGEMVNEAALALEYGASCEDIARVCHAHPTLSEAFREANLAASFGKSINF,seq_ed87fd2b20567f5f,l-malate +fold1_WT_idx001994,test,O=C(O)CCC(=O)C(=O)O,MLSRSRCVSRAFSRSLSAFQKGNCPLGRRSLPGVSLCQGPGYPNSRKVVINNSVFSVRFFRTTAVCKDDLVTVKTPAFAESVTEGDVRWEKAVGDTVAEDEVVCEIETDKTSVQVPSPANGVIEALLVPDGGKVEGGTPLFTLRKTGAAPAKAKPAEAPAAAAPKAEPTAAAVPPPAAPIPTQMPPVPSPSQPPSGKPVSAVKPTVAPPLAEPGAGKGLRSEHREKMNRMRQRIAQRLKEAQNTCAMLTTFNEIDMSNIQEMRARHKEAFLKKHNLKLGFMSAFVKASAFALQEQPVVNAVIDDTTKEVVYRDYIDISVAVATPRGLVVPVIRNVEAMNFADIERTITELGEKARKNELAIEDMDGGTFTISNGGVFGSLFGTPIINPPQSAILGMHGIFDRPVAIGGKVEVRPMMYVALTYDHRLIDGREAVTFLRKIKAAVEDPRVLLLDL,seq_9592d47131c1fddc,l-malate +fold1_WT_idx002000,test,CSS(C)(=O)=O,MCKDKNEKKNYEHVNANEKNGYLASEKNELTKNKVEEHTYDYDYVVIGGGPGGMASAKEAAAHGARVLLFDYVKPSSQGTKWGIGGTCVNVGCVPKKLMHYAGHMGSIFKLDSKAYGWKFDNLKHDWKKLVTTVQSHIRSLNFSYMTGLRSSKVKYINGLAKLKDKNTVSYYLKGDLSKEETVTGKYILIATGCRPHIPDDVEGAKELSITSDDIFSLKKDPGKTLVVGASYVALECSGFLNSLGYDVTVAVRSIVLRGFDQQCAVKVKLYMEEQGVMFKNGILPKKLTKMDDKILVEFSDKTSELYDTVLYAIGRKGDIDGLNLESLNMNVNKSNNKIIADHLSCTNIPSIFAVGDVAENVPELAPVAIKAGEILARRLFKDSDEIMDYSYIPTSIYTPIEYGACGYSEEKAYELYGKSNVEVFLQEFNNLEISAVHRQKHIRAQKDEYDLDVSSTCLAKLVCLKNEDNRVIGFHYVGPNAGEVTQGMALALRLKVKKKDFDNCIGIHPTDAESFMNLFVTISSGLSYAAKGGCGGGKCG,seq_e1a3188d9131da14,l-malate +fold1_MD_idx002001,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MAELSEQVQNLSINDNNENGYVPPHLRGKPRSARNNSSNYNNNNGGYNGGRGGGSFFSNNRRGGYGNGGFFGGNNGGSRSNGRSGGRWIDGKHVPAPRNEKAEIAIFGVPEDPNFQSSGINFDNYDDIPVDASGKDVPEPITEFTSPPLDGLLLENIKLARFTKPAPVQKYSVPIVANGRDLMACAQTGSGKTGGFLFPVLSESFKTGPSPQPESQGSFYQRKAYPTAVIMAPTRELATQIFDEAKKFTYRSWVKACVVYGGSPIGNQLREIERGCDLLVATPGRLNDLLERGKISLANVKYLVLDEADRMLDMGFEPQIRHIVEDCDMTPVGERQTLMFSATFPADIQHLARDFLSDYIFLSVGRVGSTSENITQKVLYVENQDKKSALLDLLSASTDGLTLIFVETKRMADQLTDFLIMQNFRATAIHGDRTQSERERALAAFRSGAATLLVATAVAARGLDIPNVTHVINYDLPSDVDDYVHRIGRTGRAGNTGLATAFFNSENSNIVKGLHEILTEANQEVPSFLKDAMMSAPGSRSNSRRGGFGRNNNRDYRKAGGASAGGWGSSRSRDNSFRGGSGWGSDSKSSGWGNSGGSNNSSWW,seq_3f614bfb4dd323dc,l-malate +fold1_WT_idx002006,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MNSFLFSGGNMYDLIIIGGGPAGLAAGIYAVRFGLDTLVLEKSEISGQISMSDIVENYPGFPSISGLELMEKYRTHAQEVGVKTKITEVLSVRTEGAKKIVSTDSGDLEAKTLIIATGANPKHLGVPGEKEFISKGVSYCAICDGPFFKNKTVVVVGGGNSAVTDALLLSKVAQNVYLIHRRDRLKAAKVLQDRALATPNIEFILNTLVQEIAGSREGVKKVEKVILQDLNSKESRELSTNGVFIYVGIQPNTEFVNVEKNNEGFIITNRWMETSEKGIYAAGDCRDTPIWQLVAAVRDGAIAATAANEYIESLK,seq_091a5222b4d77902,l-malate +fold1_MD_idx002006,test,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MPMLLPHPHQHFLKGLLRAPFRCYHFIFHSSTHLGSGIPCAQPFNSLGLHCTKWMLLSDGLKRKLCVQTTLKDHTEGLSDKEQRFVDKLYTGLIQGQRACLAEAITLVESTHSRKKELAQVLLQKVLLYHREQEQSNKGKPLAFRVGLSGPPGAGKSTFIEYFGKMLTERGHKLSVLAVDPSSCTSGRSLLGDKTRMTELSRDMNAYIRPSPTRGTLGGVTRTTNEAILLCEGAGYDIILIETVGVGQSEFAVADMVDMFVLLLPPAGGDELQGIKRGIIEMADLVAVTKSDGDLIVPARRIQAEYVSALKLLRKRSQVWKPKVIRISARSGEGISEMWDKMKDFQDLMLASGELTAKRRKQQKVWMWNLIQESVLEHFRTHPTVREQIPLLEQKVLIGALSPGLAADFLLKAFKSRD,seq_f9d6764a07e80fca,l-malate +fold1_MD_idx002009,test,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MPMLLPHPHQHFLKGLLRAPFRCYHFIFHSSTHLGSGIPCAQPFNSLGLHCTKWMLLSDGLKRKLCVQTTLKDHTEGLSDKEQRFVDKLYTGLIQGQRACLAEAITLVESTHSRKKELAQVLLQKVLLYHREQEQSNKGKPLAFRVGLSGPPGAGKSTFIEYFGKMLTERGHKLSVLAVDPSSCTSGGSLLGDKTRMTELSRDMNAYIRPSPTRGTLGGVTRTTNEAILLCEGAGYDIILIENVGVGQSEFAVADMVDMFVLLLPPAGGDELQGIKRGIIEMADLVAVTKSDGDLIVPARRIQAEYVSALKLLRKRSQVWKPKVIRISARSGEGISEMWDKMKDFQDLMLASGELTAKRRKQQKVWMWNLIQESVLEHFRTHPTVREQIPLLEQKVLIGALSPGLAADFLLKAFKSRD,seq_587e309dec165a1d,l-malate +fold1_WT_idx002013,test,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MIWRRAALAGTRLVWSRSGSAGWLDRAAGAAGAAAAAASGMESNTSSSLENLATAPVNQIQETISDNCVVIFSKTSCSYCTMAKKLFHDMNVNYKVVELDLLEYGNQFQDALYKMTGERTVPRIFVNGTFIGGATDTHRLHKEGKLLPLVHQCYLKKSKRKEFQ,seq_ccb4dceccea7e015,l-malate +fold1_MD_idx002017,test,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccc(Cl)cc1,MYEAIGHRVEDGVAEITIKLPRHRNALSVKAMQEVTDALNRAEEDDSVGAVMITGAEDAFCAGFYLREIPLDKGVAGVRDHFRIGALWWHQMIHKIIRVKRPVLAAINGVAASGGLGISLASDMAICADSAKFVCAWHTIGIGNDTATSYSLARIVGMRRAMELMLTNRTLYPEEAKDWGLVSRVYPKDDFREVAWKVARELAAAPTHLQVMAKERFHAGWMQPVEECTEFEIQNVIASVTHPHFMPCLTEFLDGHRADRPQVELPAGV,seq_fc7c803816d6fd38,l-malate +fold1_MD_idx002028,test,NCCCC[C@H](N)C(=O)O,MAGQTIIVSGLNPAAILQSTIGGGASPTAAAAENGTRKVIPLSRDALQDFMLSIITQKLQDEKQPFYVLDLGEVVSLMDQWKSSLPNIRPFYAVACNPEPSFLSILSAMGSNFDCASRAEIEYVLALGISPDRIVFANPCKPESDIIFAAKVGVNLTTYDSEDEVYKIRKHHPKSELLPRIKPMFDGNARCPMGPKYGALPEEVEPLLRAAQAARLTVSGVSFHIGSGDADSNAYLGAIAAAKEVFETAAKLGMSKMTVLDVGGGFTSGHQFTTAAVAVKSALKQHFDDEPELTIIAEPGRFFAETAFTLATTVIGKRVRGELREYWINDGLYGSMNCVLYDHATVNATPLAVLSNRTNVTCGGSKTFPTTVFGPTCDALDTVLRDYQLPELQVNDWLVFPNMGAYTKAAGSNFNGFNTSTIVTHLAYTYPS,seq_e0fccbe342d8b279,nadp+ +fold1_WT_idx002035,test,CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C,MQKKKKNRNEVVLCSAEGTGGCSRLAAMDLASNLGGKIDKAEVLSAVQKYEKYHVCYGGQEEERKANYTDMVNKYYDLVTSFYEFGWGESFHFAPRWKGESLRESIKRHEHFLPLQLGLKPGQKVLDVGCGIGGPLREISRFSSTSITGLNNNEYQITRGKELNRIAGVDKTCNFVKADFMKMPFPDNSFDAVYAIEATCHAPDAYGCYKEIFRVLKPGQYFAAYEWCMTDSFDPQNPEHQKIKAEIEIGDGLPDIRLTAKCLEALKQAGFEVIWEKDLAVDSPLPWYLPLDKSHFSLSSFRLTAVGRLFTKNMVKVLEYVGLAPKGSLRVQDFLEKAAEGLVEGGKREIFTPMYFFLARKPDLDRN,seq_ea92f7194dd1a144,nadp+ +fold1_WT_idx002047,test,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MAEEQQNSDQSNGGNVIPTPEEVATFLHKTVEEGGWEKCWEEEITPWDQGRATPLIVHLVDTSSLPLGRALVPGCGGGHDVVAMASPERFVVGLDISESALAKANETYGSSPKAEYFSFVKEDVFTWRPTELFDLIFDYVFFCAIEPEMRPAWAKSMYELLKPDGELITLMYPITDHVGGPPYKVDVSTFEEVLVPIGFKAVSVEENPHAIPTRKGKEKLGRWKKIN,seq_ffc487531dc207e9,mn2+ +fold1_MD_idx002061,test,O=C(O)c1ccccc1NCC(=O)[C@H](O)[C@H](O)COP(=O)(O)O,MPRYLKGWLKDVVQLSLRRPSFRASRQRPIISLNERILEFNKRNITAIIAEYKRKSPSGLDVERDPIEYSKFMERYAVGLSILTEEKYFNGSYETLRKIASSVSIPILMKDFIVKESQIDDAYNLGADTVLLIVKILTERELESLLEYARSYGMEPLIEINDENDLDIALRIGARFIGINSRDLETLEINKENQRKLISMIPSNVVKVAESGISERNEIEELRKLGVNAFLIGSSQMRNPEKIKEFIL,seq_84415e420d1ee7e3,d-ribulose 5-phosphate +fold1_MD_idx002062,test,O=C(O)c1ccccc1NCC(=O)[C@H](O)[C@H](O)COP(=O)(O)O,MPRYLKGWLKDVVQLSLRRPSFRASRQRPIISLNERILEFNKRNITAIIAEYKRKSPSGLDVERDPIEYSKFMERYAVGLSILTEEKYFNGSYETLRKIASSVSIPILMKDFIVKESQIDDAYNLGADTVLLIVKILTERELESLLEYARSYGMEPLIEINDENDLDIALRIGARFIGINSRDLETLEINKENQRKLISMIPSNVVKVAESGISERNEIEELRKLGVNAFLIGSSLMRNPEKIKESIL,seq_2986db8135492c11,nadph +fold1_MD_idx002067,test,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MALSAIGFEGYEKRLEVTFFEPSIFQDSKGLGLRALTKSQLDEILTPAACTIVSSLSNDQLDSYVLSESSFFVYPYKVIIATCGTTKLLLSIPPLLKLAGELSLSVKSVKYTRGSFLCPGGQPFPHRSFSEEVSVLDGHFTQLGLNSVAYLMGNDDETKKWHVYAASAQDSSNCNNNVYTLEMCMTGLDREKAAVFYKDEADKTGSMTDNSGIRKILPKSEICDFEFEPCGYSMNSIEGDAISTIHVTPEDGFSYASFEAVGYDFNTLDLSQLVTRVLSCFEPKQFSVAVHSSVGANSYKPEITVDLEDYGCRERTFESLGEESGTVMYQTFEKLGKYCGSPRSTLKCEWSSNNSCSSEDEKDEGI,seq_333c866858cbcf24,isocitrate +fold1_MD_idx002068,test,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MALSAIGFEGYEKRLEVTFFEPSIFQDSKGLGLRALTKSQLDEILTPAACTIVSSLSNDQLDSYVLSESSFFVYPYKVIIKTAGTTKLLLSIPPLLKLAGELSLSVKSVKYTRGSFLCPGGQPFPHRSFSEEVSVLDGHFTQLGLNSVAYLMGNDDETKKWHVYAASAQDSSNCNNNVYTLEMCMTGLDREKAAVFYKDEADKTGSMTDNSGIRKILPKSEICDFEFEPCGYSMNSIEGDAISTIHVTPEDGFSYASFEAVGYDFNTLDLSQLVTRVLSCFEPKQFSVAVHSSVGANSYKPEITVDLEDYGCRERTFESLGEESGTVMYQTFEKLGKYCGSPRSTLKCEWSSNNSCSSEDEKDEGI,seq_1432e8a5acaa5ab2,isocitrate +fold1_MD_idx002069,test,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MALSAIGFEGYEKRLEVTFFEPSIFQDSKGLGLRALTKSQLDEILTPAACTIVSSLSNDQLDSYVLSESSFFVYPYKVIIKTCGTTKLLLSIPPLLKLAGELSLSVKSVKYTRGSFLCPGGQPFPHRSFSEEVSVLDGHFTQLGLNSVAYLMGNDDETKKWHVYAASAQDSSNCNNNVYTLEMCMTGLDREKAAVFYKDEADKTGSMTDNSGIRKILPKSEICDFEFEPAGYSMNSIEGDAISTIHVTPEDGFSYASFEAVGYDFNTLDLSQLVTRVLSCFEPKQFSVAVHSSVGANSYKPEITVDLEDYGCRERTFESLGEESGTVMYQTFEKLGKYCGSPRSTLKCEWSSNNSCSSEDEKDEGI,seq_5cd3755ccacc93ae,isocitrate +fold1_WT_idx002070,test,NCC(O)c1ccccc1,MSGADRSPNAGAAPDSAPGQAAVASAYQRFEPRAYLRNNYAPPRGDLCNPNGVGPWKLRCLAQTFATGEVSGRTLIDIGSGPTVYQLLSACSHFEDITMTDFLEVNRQELGRWLQEEPGAFNWSMYSQHACLIEGKGECWQDKERQLRARVKRVLPIDVHQPQPLGAGSPAPLPADALVSAFCLEAVSPDLASFQRALDHITTLLRPGGHLLLIGALEESWYLAGEARLTVVPVSEEEVREALVRSGYKVRDLRTYIMPAHLQTGVDDVKGVFFAWAQKVGL,seq_fe9463892dba187e,isocitrate +fold1_MD_idx002077,test,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)C(=O)O,MSNDDNVELTDGFHVLIDALKMNDIDTMYGVVGIPITNLARMWQDDGQRFYSFRHEQHAGYAASIAGYIEGKPGVCLTVSAPGFLNGVTSLAHATTNCFPMILLSGSSEREIVDLQQGDYEEMDQMNVARPHCKASFRINSIKDIPIGIARAVRTAVSGRPGGVYVDLPAKLFGQTISVEEANKLLFKPIDPAPAQIPAEDAIARAADLIKNAKRPVIMLGKGAAYAQCDDEIRALVEETGIPFLPMGMAKGLLPDNHPQSAAATRAFALAQCDVCVLIGARLNWLMQHGKGKTWGDELKKYVQIDIQANEMDSNQPIAAPVVGDIKSAVSLLRKALKGAPKADAEWTGALKAKVDGNKAKLAGKMTAETPSGMMNYSNSLGVVRDFMLANPDISLVNEGANALDNTRMIVDMLKPRKRLDSGTWGVMGIGMGYCVAAAAVTGKPVIAVEGDSAFGFSGMELETICRYNLPVTVIIMNNGGIYKGNEADPQPGVISCTRLTRGRYDMMMEAFGGKGYVANTPAELKAALEEAVASGKPCLINAMIDPDAGVEAGRIKSLNVVSKVGKK,seq_58cd42c440d56519,isocitrate +fold1_MD_idx002079,test,O=C([O-])[C@@H](O)C(=O)[C@H](O)[C@@H](O)COP(=O)([O-])[O-],MSLPMLQVALDNQTMDSAYETTRLIAEEVDIIEVGTILCVGEGVRAVRDLKALYPHKIVLADAAIADAGKILSRMCFEANADWVTVICCADINTAKGALDVAKEFNGDVQIELTGYWTWEQAQQWRDAGIGQVVYHRSRDAQAAGVAWGEADITAIKRLSDMGFKVTVTGGLALEDLPLFKGIPIHVFIAGRSIRDAASPVEAARQFKRSIAELWG,seq_a0dae87554f0a041,isocitrate +fold1_MD_idx002082,test,O=C([O-])[C@@H](O)C(=O)[C@H](O)[C@@H](O)COP(=O)([O-])[O-],MSLPMLQVALDNQTMDSAYETTRLIAEEVDIIEVGTILCVGEGVRAVRDLKALYPHKIVLADAKIADAGKILSRMCFEANADWVTVICCADINTAKGALDVAKEFNGDVQIELTGYWTWEQAQQWRDAGIGQVVYARSRDAQAAGVAWGEADITAIKRLSDMGFKVTVTGGLALEDLPLFKGIPIHVFIAGRSIRDAASPVEAARQFKRSIAELWG,seq_1807554f76e85924,isocitrate +fold1_MD_idx002085,test,O=C([O-])[C@@H](O)C(=O)[C@H](O)[C@@H](O)COP(=O)([O-])[O-],MSLPMLQVALDNQTMDSAYETTRLIAEEVDIIEVGTILCVGEGVRAVRDLKALYPHKIVLADARIADAGKILSRMCFEANADWVTVICCADINTAKGALDVAKEFNGDVQIELTGYWTWEQAQQWRDAGIGQVVYARSRDAQAAGVAWGEADITAIKRLSDMGFKVTVTGGLALEDLPLFKGIPIHVFIAGRSIRDAASPVEAARQFKRSIAELWG,seq_1679fbe7e9f6afce,isocitrate +fold1_MD_idx002087,test,O=C([O-])[C@@H](O)C(=O)[C@H](O)[C@@H](O)COP(=O)([O-])[O-],MSLPMLQVALDNQTMDSAYETTRLIAEEVDIIEVGTILCVGEGVRAVRDLKALYPHKIVLADAKIADAGKILSRMCFEANADWVTVICCADINTAKGALDVAKEFNGDVQIELTGYWTWEQAQQWRDAGIGQVVYARSVDAQAAGVAWGEADITAIKRLSDMGFKVTVTGGLALEDLPLFKGIPIHVFIAGRSIRDAASPVEAARQFKRSIAELWG,seq_8b3e6340ae5f7589,isocitrate +fold1_MD_idx002089,test,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CC(=O)O,MRGFGPGLTARRLLPLRLPPRPPGPRLASGQAAGALERMDELLRRAVPPTPAYELREKTPAPAEGQCADFVSFYGGLAETAQRAELLGRLARGFGVDHGQVAEQSAGVLHLRQQQREAAVLLQAEDRLRYALVPRYRGLFHHISKLDGGVRFLVQLRADLLEAQALKLVEGPDVREMNGVLKGMLSEWFSSGFLNLERVTWHSPCEVLQKISEAEAVHPVKNWMDMKRRVGPYRRCYFFSHCSTPGEPLVVLHVALTGDISSNIQAIVKEHPPSETEEKNKITAAIFYSISLTQQGLQGVELGTFLIKRVVKELQREFPHLGVFSSLSPIPGFTKWLLGLLNSQTKEHGRNELFTDSECKEISEITGGPINETLKLLLSSSEWVQSEKLVRALQTPLMRLCAWYLYGEKHRGYALNPVANFHLQNGAVLWRINWMADVSLRGITGSCGLMANYRYFLEETGPNSTSYLGSKIIKASEQVLSLVAQFQKNSKL,seq_fcb273427e3b7c5b,isocitrate +fold1_WT_idx002097,test,O=C([O-])c1cccnc1,MENESSESRNRARLAIMELANMISVPMSLNAAVRLGIADAIWNGGANSPLSAAEILPRLHLPSHTTIGGDPENLQRILRMLTSYGVFSEHLVGSIERKYSLTDVGKTLVTDSGGLSYAAYVLQHHQEALMRAWPLVHTAVVEPETEPYVKANGEAAYAQYGKSEEMNGLMQKAMSGVSVPFMKAILDGYDGFKSVDILVDVGGSAGDCLRMILQQFPNVREGINFDLPEVVAKAPNIPGVTHVGGDMFQSVPSADAIFMKWVLTTWTDEECKQIMKNCYNALPVGGKLIACEPVLPKETDESHRTRALLEGDIFVMTIYRTKGKHRTEEEFIELGLSAGFPTFRPFYIDYFYTILEFQK,seq_bef1c5c559ffac1f,isocitrate +fold1_MD_idx002118,test,N[C@@H](CO)C(=O)O,MAKRIVEPFRIKMVEKIRVPSREEREAALKEAGYNPFLLPSSAVYIDLLTDSGTNAMSDHQWAAMITGDEAFAGSRNYYDLKDKAKELFNYDYIIPAHQGRGAENILFPVLLKYKQKEGKAKNPVFISNFHFDTTAAHVELNGCKAINIVTEKAFDSETYDDWKGDFDIKKLKENIAQHGADNIVAIVSTVTCNSAGGQPVSMSNLKEVYEIAKQHGIFVVMDSARFCENAYFIKARDPKYKNATIKEVIFDMYKYADALTMSAKKDPLLNIGGLVAIRDNEEIFTLARQRCVPMEGFVTYGGLAGRDMAAMVQGLEEGTEEEYLHYRIGQVKYLGDRLREAGIPIQYPTGGHAVFVDCKKLVPQIPGDQFPAQAVINALYLESGVRAVEIGSFLLGRDPATGEQKHADMEFMRLTIARRVYTNDHMDYIADALIGLKEKFATLKGLEFEYEPPVLRHFTARLKPIE,seq_cb9c1f7dec3fee39,nad+ +fold1_MD_idx002120,test,O=C(O)CCC(=O)C1=CC=C[C@@H](O)[C@@H]1C(=O)O,MRTVKVFEEAWPLHTPFVIARGSRSEARVVVVELEEEGIKGTGECTPYPRYGESDASVMAQIMSVVPQLEKGLTREELQKILPAGAARNALDCALWDLAARRQQQSLADLIGITLPETVITAQTVVIGTPDQMANSASTLWQAGAKLLKVKLDNHLISERMVAIRTAVPDATLIVDANESWRAEGLAARCQLLADLGVAMLEQPLPAQDDAALENFIHPLPICADESCHTRSNLKALKGRYEMVNIKLDKTGGLTEALALATEARAQGFSLMLGCMLCTSRAISAALPLVPQVSFAGLDGPTWLAVDVEPALQFTTGELHL,seq_243b49d1bf4376fb,mn2+ +fold1_MD_idx002130,test,O=P(O)(O)OC[C@@H](O)[C@@H](O)c1c[nH]c2ccccc12,MERYESLFAQLKERKEGAFVPFVTLGDLGIEQSLKIIDTLIEAGADALELGIPFSDPLADGPTIQNATLRAFAAGVTPAQCFEMLALIRQKHPTIPIGLLMYANLVFNKGIDEFYAQCEKVGVDSVLVADVPVEESAPFRQAALRHNVAPIFICPPNADDDLLRQIASYGRGYTYLLSRAGVTGAENRAALPLNHLVAKLKEYNAAPPLQGFGISAPDQVKAAIDAGAAGAISGSAIVKIIEQHINEPEKMLAALKVFVQPMKAATRS,seq_8e0e6c7f3899ae39,mn2+ +fold1_WT_idx002134,test,O=P([O-])([O-])[O-],MNSVFQGRSLLAEKDFSRAELEYLVDFSIHLKELKKKGIPHHYLEGKNIALLFEKTSTRTRSAFTTAAIDLGAHPEYLGANDIQLGKKESVEDTAIVLGSMFDGIEFRGFSQEVVEDLAKYSGVPVWNGLTDQWHPTQMIADFMTVKENFGRLEGITLVYVGDGRNNMANSLLVTGAILGVNVRICAPKELFPSDEVVNYAKEFAKESGAELMITDDVAKGVKGANVLYTDVWVSMGEEDKFEERVNLLKPYQINMAMLEKTENMDGDLIVLHCLPAFHDTKTQYGEMVAEKFGITEMEITDEVFRSKYGRQFEEAENRMHSIKAIMAATLGNLFIPRV,seq_699a0f21fe61c05b,mn2+ +fold1_MD_idx002137,test,O=P(O)(O)OC[C@@H](O)[C@@H](O)c1c[nH]c2ccccc12,MERYESLFAQLKERKEGAFVPFVTLGDPGIEQSLKIIDTLIEAGADALELGIPFSDPLADGPTIQNVTLRAFAAGVTPAQCFEMLALIRQKHPTIPIGLLMYANLVFNKGIDEFYAQCEKVGVDSVLVADVPVEESAPFRQAALRHNVAPIFICPPNADDDLLRQIASYGRGYTYLLSRAGVTGAENRAALPLNHLVAKLKEYNAAPPLQGFGISAPDQVKAAIDAGAAGAISGSAIVKIIEQHINEPEKMLAALKVFVQPMKAATRS,seq_d359783e0a2f2276,mn2+ +fold1_WT_idx002137,test,N=C(O)NCCC[C@H](N)C(=O)O,MKRDYVTTETYTKEEMHYLVDLSLKIKEAIKNGYYPQLLKNKSLGMIFQQSSTRTRVSFETAMEQLGGHGEYLAPGQIQLGGHETIEDTSRVLSRLVDILMARVERHHSIVDLANCATIPVINGMSDYNHPTQELGDLCTMVEHLPEGKKLEDCKVVFVGDATQVCFSLGLITTKMGMNFVHFGPEGFQLNEEHQAKLAKNCEVSGGSFLVTDDASSVEGADFLYTDVWYGLYEAELSEEERMKVFYPKYQVNQEMMDRAGANCKFMHCLPATRGEEVTDEVIDGKNSICFDEAENRLTSIRGLLVYLMNDYEAKNPYDLIKQAEAKKELEVFLDTQSI,seq_25efe85d711bf9dd,mn2+ +fold1_MD_idx002139,test,O=P(O)(O)OC[C@@H](O)[C@@H](O)c1c[nH]c2ccccc12,MERYESLFAQLKERKEGAFVPFVTLGDPGIEQSLKIIDTLIEAGADALELGIPFSDPLADGPTIQNATLRAFAAGVTPAQRFEMLALIRQKHPTIPIGLLMYANLVFNKGIDEFYAQCEKVGVDSVLVADVPVEESAPFRQAALRHNVAPIFICPPNADDDLLRQIASYGRGYTYLLSRAGVTGAENRAALPLNHLVAKLKEYNAAPPLQGFGISAPDQVKAAIDAGAAGAISGSAIVKIIEQHINEPEKMLAALKVFVQPMKAATRS,seq_f4f2da1c21e3c5df,mn2+ +fold1_WT_idx002145,test,O=C[C@H](O)[C@H](O)COP(=O)(O)O,MSNAEHLANIMVERFISAVKNGVDLVPVVADSTSTAKIAPFIKEFPDRLVNVGIAEQSLVGCAAGLALGGKVAVTCNAAPFLISRANEQVKVDVCYNNTNVKLFGLNSGASYGPLASTHHSIDDIGVMRGFGNIQIFAPSSPNECRQIIDYAINYVGPVYIRLDGKELPEIHNDDYEFVPGQIDVLRKGGKIALVAMGSTVYEIVDAAVKLAEKGIEVTVVNVPSIRPCDTEALFNAIKDCKYVISVEEHNINGGVGSLVAEVIAEHGAPITLKRRGIADGGYALAGDRKSMRKHHGIDADSIVDLALSLN,seq_6c54329a56221d8e,isocitrate +fold1_WT_idx002160,test,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccccc1,MAPLVKNHGEPQHAKILAIGTANPPNVYYQKDYPDFLFRVTKNEHRTDLREKFDRICEKSRTRKRYLHLTEEILKANPSIYTYGAPSLDVRQDMLNSEVPKLGQQAALKAIKEWGQPISKITHLIFCTASCVDMPGADFQLVKLLGLNPSVTRTMIYEAGCYAGATVLRLAKDFAENNEGARVLVVCAEITTVFFHGLTDTHLDILVGQALFADGASAVIVGANPEPKIERPLFEIVACRQTIIPNSEHGVVANIREMGFTYYLSGEVPKFVGGNVVDFLTKTFEKVDGKNKDWNSLFFSVHPGGPAIVDQVEEQLGLKEGKLRATRHVLSEYGNMGAPSVHFILDDMRKKSIEEGKSTTGEGLEWGVVIGIGPGLTVETAVLRSESIPC,seq_da42caa3334d97f3,isocitrate +fold1_MD_idx002163,test,N[C@@H](CO)C(=O)O,MERYESLFAQLKERKEGAFVPFVTLGDPGIEQSLKIIDTLIEAGADALELGIPFSDPLADGPTIQNATLRAFAAGVTPAQCFEMLALIRQKHPTIPIGLLIYANLVFNKGIDEFYAQCEKVGVDSVLVADVPVEESAPFRQAALRHNVAPIFICPPNADDDLLRQIASYGRGYTYLLSRAGVTGAENRAALPLNHLVAKLKEYNAAPPLQGFGISAPDQVKAAIDAGAAGAISGSAIVKIIEQHINEPEKMLAALKVFVQPMKAATRS,seq_c0b1e506f53400e8,isocitrate +fold1_WT_idx002170,test,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CC(=O)O,MNHLRAEGPASVLAIGTANPENILLQDEFPDYYFRVTKSEHMTQLKEKFRKICDKSMIRKRNCFLNEEHLKQNPRLVEHEMQTLDARQDMLVVEVPKLGKDACAKAIKEWGQPKSKITHLIFTSASTTDMPGADYHCAKLLGLSPSVKRVMMYQLGCYGGGTVLRIAKDIAENNKGARVLAVCCDIMACLFRGPSESDLELLVGQAIFGDGAAAVIVGAEPDESVGERPIFELVSTGQTILPNSEGTIGGHIREAGLIFDLHKDVPMLISNNIEKCLIEAFTPIGISDWNSIFWITHPGGKAILDKVEEKLHLKSDKFVDSRHVLSEHGNMSSSTVLFVMDELRKRSLEEGKSTTGDGFEWGVLFGFGPGLTVERVVVRSVPIKY,seq_d04e8488fceed207,isocitrate +fold1_MD_idx002180,test,CC([O-])=N[C@@H]1[C@@H](O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)[C@@H](OS(=O)(=O)O)[C@@H](CO)O[C@H]1O,MLILSFLCPAFLNAQIVTDERMFSFEEPQLPACITGVQSQLGISGAHYKDGKHSLEWTFEPNGRLELRKDLKFEKKDPTGKDLYLSAFIVWIYNEQPQDAAIEFEFLKDGRKCASFPFGINFKGWRAAWVCYERDMQGTPEEGMNELRIVAPDAKGRLFIDHLITATKVDARAQTADLQVPFVNAGTTNHWLVLYKHSLLKPDIELTPVSDKQRQEMKLLEKRFRDMIYTKGKVTEKEAETIRKKYDLYQITYKDGQVSGVPVFMVRASEAYERMIPDWDKDMLTKMGIEMRAYFDLMKRIAVAYNNSEAGSPIRKEMRRKFLAMYDHITDQGVAYGSCWGNIHHYGYSVRGLYPAYFLMKDVLREEGKLLEAERTLRWYAITNEVYPKPEGNGIDMDSFNTQTTGRIASILMMEDTPEKLQYLKSFSRWIDYGCRPAPGLAGSFKVDGGAFHHRNNYPAYAVGGLDGATNMIYLFSRTSLAVSELAHRTVKDVLLAMRFYCNKLNFPLSMSGRHPDGKGKLVPMHYAIMAIAGTPDGKGDFDKEMASAYLRLVSSDSSSAEQAPEYMPKVSNAQERKIAKRLVENGFRAEPDPQGNLSLGYGCVSVQRRENWSAVARGHSRYLWAAEHYLGHNLYGRYLAHGSLQILTAPPGQTVTPTTSGWQQEGFDWNRIPGVTSIHLPLDLLKANVLNVDTFSGMEEMLYSDEAFAGGLSQGKMNGNFGMKLHEHDKYNGTHRARKSFHFIDGMIVCLGSDIENTNMDYPTETTIFQLAVTDKAAHDYWKNNAGEGKVWMDHLGTGYYVPVAARFEKNFPQYSRMQDTGKETKGDWVSLIIDHGKAPKAGSYEYAILPGTDRKTMTAFAKKPAYSVLQQDRNAHILESPSDRITSYVLFETPQSLLPGGLLQRTDTSCLVMVRKESADKVLLTVAQPDLALYRGPSDEAFDKDGKRMERSIYSRPWIDNESGEIPVTVTLKGRWKVVETPYCKVVSEDKKQTVLRFLCKDGASYEVELEK,seq_d0c645237f65ea69,2-oxoglutarate +fold1_WT_idx002198,test,CC(C(=O)O)C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MNNLAFLFPGQGSQFVGMGKSFWNDFVLAKRLFEEASDAISMDVKKLCFDGDMTELTRTMNAQPAILTVSVIAYQVYMQEIGIKPHFLAGHSLGEYSALVCAGVLSFQEAVKLIRQRGILMQNADPEQLGTMAAITQVYIQPLQDLCTEISTEDFPVGVACMNSDQQHVISGHRQAVEFVIKKAERMGANHTYLNVSAPFHSSMMRSASEQFQTALNQYSFRDAEWPIISNVTAIPYNNGHSVREHLQTHMTMPVRWAESMHYLLLHGVTEVIEMGPKNVLVGLLKKITNHIAAYPLGQTSDLHLLSDSAERNENIVNLRKKQLNKMMIQSIIARNYNKDAKTYSNLTTPLFPQIQLLKERVERKEVELSAEELEHSIHLCQLICEAKQLPTWEQLRILK,seq_704cb52a59bf8cca,mg2+ +fold1_MD_idx002201,test,CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O,MKKPNGTNGASSSLEPPPSTFQPLCHPLVEEVSKEVDGYFLQHWNFPNEKARKKFVAAGFSRVTCLYFPKALDDRIHFACRLLTVLFLIDDLLEYMSFEEGSAYNEKLIPISRGDVLPDRSIPVEYIIYDLWESMRAHDREMADEILEPVFLFMRAQTDRTRARPMGLGGYLEYRERDVGKELLAALMRFSMGLKLSPSELQRVREIDANCSKHLSVVDDIYSYEKELYTSKTAHSEGGILCTSVQILAQEADVTAEAAKRVLFVMCREWELRHQLLVARLSAEGLETPGLAAYVEGLEYQMSGNELWSQTTLRYSVVVD,seq_392ab983d37831e0,nadph +fold1_MD_idx002203,test,Cc1ncc(COP(=O)(O)O)c(C=O)c1O,MDGPVAEHAKQEPFHVVTPLLESWALSQVAGMPVFLKCENVQPSGSFKIRGIGHFCQEMAKKGCRHLVCSSAGNAGIAAAYAARKLGIPATIVLPESTSLQVVQRLQGEGAEVQLTGKVWDEANLRAQELAKRDGWENVPPFDHPLIWKGHASLVQELKAVLRTPPGALVLAVGGGGLLAGVVAGLLEVGWQHVPIIAMETHGAHCFNAAITAGKLVTLPDITSVAKSLGAKTVAARALECMQVCKIHSEVVEDTEAVSAVQQLLDDERMLVEPACGAALAAIYSGLLRRLQAEGCLPPSLTSVVVIVCGGNNINSRELQALKTHLGQV,seq_7d06d10be39e5533,nadph +fold1_WT_idx002204,test,N[C@H](CCO)C(=O)O,MPIRVPDELPAVNFLREENVFVMTTSRASGQEIRPLKVLILNLMPKKIETENQFLRLLSNSPLQVDIQLLRIDSRESRNTPAEHLNNFYCNFEDIQDQNFDGLIVTGAPLGLVEFNDVAYWPQIKQVLEWSKDHVTSTLFVCWAVQAALNILYGIPKQTRTEKLSGVYEHHILHPHALLTRGFDDSFLAPHSRYADFPAALIRDYTDLEILAETEEGDAYLFASKDKRIAFVTGHPEYDAQTLAQEFFRDVEAGLDPDVPYNYFPHNDPQNTPRASWRSHGNLLFTNWLNYYVYQITPYDLRHMNPTLD,seq_d93c2bbec3136e7d,nadph +fold1_MD_idx002205,test,Cc1ncc(COP(=O)(O)O)c(C=O)c1O,MMSGEPLHVKTPIRDSMALSKMAGTSVYLKMDSAQPSGSFKIRGIGHFCKRWAKQGCAHFVCSSAGNAGMAAAYAARQLGVPATIVVPSTTPALTIERLKNEGATVKVVGELLDEAFELAKALAKNNPGWVYIPPFDDPLIWEGHASIVKELKETLWEKPGAIALSVGGGGLLCGVVQGLQEVGWGDVPVIAMETFGAHSFHAATTAGKLVSLPKITSVAKSLGVKTVGAQALKLFQEHPIFSEVISDQEAVAAIEKFVDDEKILVEPACGAALAAVYSHVIQKLQLEGNLRTPLPSLVVIVCGGSNISLAQLRALKEQLGMTNRLPK,seq_eca54d82db862a94,isocitrate +fold1_WT_idx002212,test,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MGLRTAKKRGLGGGGKWKREEGGGTRGRREVRPACFLQSGGRGDPGDVGGPAGNPGCSPHPRAATRPPPLPAHTPAHTPEWCGAASAEAAEPRRAGPHLCIPAPGLTKTPILEKVPRKMAAKTPSSEESGLPKLPVPPLQQTLATYLQCMRHLVSEEQFRKSQAIVQQFGAPGGLGETLQQKLLERQEKTANWVSEYWLNDMYLNNRLALPVNSSPAVIFARQHFPGTDDQLRFAASLISGVLSYKALLDSHSIPTDCAKGQLSGQPLCMKQYYGLFSSYRLPGHTQDTLVAQNSSIMPEPEHVIVACCNQFFVLDVVINFRRLSEGDLFTQLRKIVKMASNEDERLPPIGLLTSDGRSEWAEARTVLVKDSTNRDSLDMIERCICLVCLDAPGGVELSDTHRALQLLHGGGYSKNGANRWYDKSLQFVVGRDGTCGVVCEHSPFDGIVLVQCTEHLLKHVTQSSRKLIRADSVSELPAPRRLRWKCSPEIQGHLASSAEKLQRIVKNLDFIVYKFDNYGKTFIKKQKCSPDAFIQVALQLAFYRLHRRLVPTYESASIRRFQEGRVDNIRSATPEALAFVRAVTDHKAAVPASEKLLLLKDAIRAQTAYTVMAITGMAIDNHLLALRELARAMCKELPEMFMDETYLMSNRFVLSTSQVPTTTEMFCCYGPVVPNGYGACYNPQPETILFCISSFHSCKETSSSKFAKAVEESLIDMRDLCSLLPPTESKPLATKEKATRPSQGHQP,seq_50bb2289dd4a2490,nad+ +fold1_MD_idx002215,test,N[C@@H](Cc1ccc(O)cc1)C(=O)O,MLAMSPPKPAVELDRHIDLDQAHAVASGGARIVLAPPARDRCRASEARLGAVIREARHVYGLTTGFGPLANRLISGENVRTLQANLVHNLASGVGPVLDWTTARAMVLARLVSIAQGASGASEGTIARLIDLLNSELAPAVPSRGTVGASGDLTPLAHMVLCLQGRGDFLDRDGTRLDGAEGLRRGRLQPLDLSHRDALALVNGTSAMTGIALVNAHACRHLGNWAVALTALLAECLRGRTEAWAAALSDLRPHPGQKDAAARLRARVDGSARVVRHVIAERRLDAGDIGTEPEAGQDAYSLRCAPQVLGAGFDTLAWHDRVLTIELNAVTDNPVFPPDGSVPALHGGNFMGQHVALTSDALATAVTVLAGLAERQIARLTDERLNRGLPPFLHRGPAGLNSGFMGAQVTATALLAEMRATGPASIHSISTNAANQDVVSLGTIAARLCREKIDRWAEILAILALCLAQAAELRCGSGLDGVSPAGKKLVQALREQFPPLETDRPLGQEIAALATHLLQQSPV,seq_4c757492250f1519,nadp+ +fold1_WT_idx002223,test,CC(=O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MAVLAALLRSGARSRSPLLRRLVQEIRYVERSYVSKPTLKEVVIVSATRTPIGSFLGSLSLLPATKLGSIAIQGAIEKAGIPKEEVKEAYMGNVLQGGEGQAPTRQAVLGAGLPISTPCTTINKVCASGMKAIMMASQSLMCGHQDVMVAGGMESMSNVPYVMNRGSTPYGGVKLEDLIVKDGLTDVYNKIHMGSCAENTAKKLNIARNEQDAYAINSYTRSKAAWEAGKFGNEVIPVTVTVKGQPDVVVKEDEEYKRVDFSKVPKLKTVFQKENGTVTAANASTLNDGAAALVLMTADAAKRLNVTPLARIVAFADAAVEPIDFPIAPVYAASMVLKDVGLKKEDIAMWEVNEAFSLVVLANIKMLEIDPQKVNINGGAVSLGHPIGMSGARIVGHLTHALKQGEYGLASICNGGGGASAMLIQKL,seq_518018fa40dd709a,nadp+ +fold1_WT_idx002226,test,CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(O)=N[C@@H](CCCCN)C(O)=N[C@H](C)C(O)=N[C@H](C)C(=O)O)C(=O)O,MPVLNLNDPQAVERYEEFMRQSPYGQVTQDLGWAKVKNNWEPVDVYLEDDQGAIIAAMSMLLGDTPTDKKFAYASKGPVMDVTDVDLLDRLVDEAVKALDGRAYVLRFDPEVAYSDEFNTTLQDHGYVTRNRNVADAGMHATIQPRLNMVLDLTKFPDAKTTLDLYPSKTKSKIKRPFRDGVEVHSGNSATELDEFFKTYTTMAERHGITHRPIEYFQRMQAAFDADTMRIFVAEREGKLLSTGIALKYGRKIWYMYAGSMDGNTYYAPYAVQSEMIQWALDTNTDLYDLGGIESESTDDSLYVFKHVFVKDAPREYIGEIDKVLDPEVYAELVKD,seq_797b33fddffc9602,nadp+ +fold1_WT_idx002229,test,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MSAILSTTSKSFLSRGSTRQCQNMQKALFALLNARHYSSASEQTLKERFAEIIPAKAEEIKKFKKEHGKTVIGEVLLEQAYGGMRGIKGLVWEGSVLDPEEGIRFRGRTIPEIQRELPKAEGSTEPLPEALFWLLLTGEIPTDAQVKALSADLAARSEIPEHVIQLLDSLPKDLHPMAQFSIAVTALESESKFAKAYAQGVSKKEYWSYTFEDSLDLLGKLPVIASKIYRNVFKDGKITSTDPNADYGKNLAQLLGYENKDFIDLMRLYLTIHSDHEGGNVSAHTTHLVGSALSSPYLSLAAGLNGLAGPLHGRANQEVLEWLFKLREEVKGDYSKETIEKYLWDTLNAGRVVPGYGHAVLRKTDPRYTAQREFALKHFPDYELFKLVSTIYEVAPGVLTKHGKTKNPWPNVDSHSGVLLQYYGLTEASFYTVLFGVARAIGVLPQLIIDRAVGAPIERPKSFSTEKYKELVKKIESKN,seq_aaefa0919a83b7fb,nadp+ +fold1_MD_idx002230,test,O=C(O)C[C@H](Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)C(=O)O,MIERYSRPEMSAIWTDENRFQAWLEVEILACEAWAELGVIPKEDVKVMRENASFDINRILEEEKDTRHDVVAFTRAVSESLGEERKWVHYGLTSTDVVDTALSYLLKQANDILLKDLERFVDIIKEKAKEHKYTVMMGRTHGVHAEPTTFGLKLALWHEEMKRNLERFKQAKAGIEVGKISGAVGTYANIDPFVEQYVCEKLGLKAAPISTQTLQRDRHADYMATLALIATSIEKFAVEIRGLQKSETREVEEFFAKGQKGSSAMPHKRNPIGSENMTGMARVIRGYMMTAYENVPLWHERDISHSSAERIILPDATIALNYMLNRFSNIVKNLTVFPENMKRNMDRTLGLIYSQRVLLALIDTGLTREEAYDTVQPKAMEAWEKQVPFRELVEAEEKITSRLSPEKIADCFDYNYHLKNVDLIFERLGLA,seq_5db1c933c14f0ea0,nadp+ +fold1_MD_idx002236,test,O=C(O)C[C@H](Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)C(=O)O,MIERYSRPEMSAIWTDENRFQAWLEVEILACEAWAELGVIPKEDVKVMRENASFDINRILEDEKRTRHDVVAFTRAVSESLGEERKWVHYGLTSTDVVDTALSYLLKQANDILLKDLERFVDIIKEKAKEHKYTVMMGRTHGVHAEPTTFGLKLALWHEEMKRNLERFKQAKAGIEVGKISGAVGTYANIDPFVEQYVCEKLGLKAAPISTQTLQRDRHADYMATLALIATSIEKFAVEIRGLQKSETREVEEFFAKGQKGSSAMPHKRNPIGSENMTGMARVIRGYMMTAYENVPLWHERDISHSSAERIILPDATIALNYMLNRFSNIVKNLTVFPENMKRNMDRTLGLIYSQRVLLALIDTGLTREEAYDTVQPKAMEAWEKQVPFRELVEAEEKITSRLSPEKIADCFDYNYHLKNVDLIFERLGLA,seq_8fe49f5a3b0eaed8,isocitrate +fold1_WT_idx002237,test,O=C(O)CC(=O)C(=O)O,MADTKAKLTLNGDTAVELDVLKGTLGQDVIDIRTLGSKGVFTFDPGFTSTASCESKITFIDGDEGILLHRGFPIDQLATDSNYLEVCYILLNGEKPTQEQYDEFKTTVTRHTMIHEQITRLFHAFRRDSHPMAVMCGITGALAAFYHDSLDVNNPRHREIAAFRLLSKMPTMAAMCYKYSIGQPFVYPRNDLSYAGNFLNMMFSTPCEPYEVNPILERAMDRILILHADHEQNASTSTVRTAGSSGANPFACIAAGIASLWGPAHGGANEAALKMLEEISSVKHIPEFVRRAKDKNDSFRLMGFGHRVYKNYDPRATVMRETCHEVLKELGTKDDLLEVAMELENIALNDPYFIEKKLYPNVDFYSGIILKAMGIPSSMFTVIFAMARTVGWIAHWSEMHSDGMKIARPRQLYTGYEKRDFKSDIKR,seq_4b1bac2fb9da255f,isocitrate +fold1_WT_idx002240,test,CCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MTEPTIHKGLAGVTADVTAISKVNSDTNSLLYRGYPVQELAAKCSFEQVAYLLWNSELPNDSELKAFVNFERSHRKLDENVKGAIDLLSTACHPMDVARTAVSVLGANHARAQDSSPEANLEKAMSLLATFPSVVAYDQRRRRGEELIEPREDLDYSANFLWMTFGEEAAPEVVEAFNVSMILYAEHSFNASTFTARVITSTLADLHSAVTGAIGALKGPLHGGANEAVMHTFEEIGIRKDESLDEAATRSKAWMVDALAQKKKVMGFGHRVYKNGDSRVPTMKSALDAMIKHYDRPEMLGLYNGLEAAMEEAKQIKPNLDYPAGPTYNLMGFDTEMFTPLFIAARITGWTAHIMEQVADNALIRPLSEYNGPEQRQVP,seq_2910254615441473,isocitrate +fold1_MD_idx002247,test,N[C@@H](CC(=O)O)C(=O)O,MKTIGILGGMGPLATAELFRRIVIKTPAKRDQEHPKVIIFNNPQIPDKTAYILGKGEDPRPQLIWTAKRLEECGADFIIMPCNTAHAFVEDIRKAIKIPIISMIEETAKKVKELGFKKAGLLATTGTIVSGVYEKEFSKYGVEIMTPTEDEQKDVMRGIYEGVKAGNLKLGRELLLKTAKILEERGAECIIAGCTEVSVVLKQDDLKVPLIDPMDVIAEVAVKVALEK,seq_850daafc328139f0,"adenosine 2',5'-bisphosphate" +fold1_MD_idx002248,test,N[C@@H](CC(=O)O)C(=O)O,MKTIGILGGMGPLATAELFRRIVIKTPAKRDQEHPKVIIFNNPQIPDRTAYILGKGEDPRPQLIWTAKRLEECGADFIIMPCNTAHAFVEDIRKAIKIPIISMIEETAKKVKELGFKKAGLLATTGTIVSGVYEKEFSKYGVEIMTPTEDEQKDVMRGIYEGVLAGNLKLGRELLLKTAKILEERGAECIIAGCTEVSVVLKQDDLKVPLIDPMDVIAEVAVKVALEK,seq_6b0563cb7f973bda,l-malate +fold1_WT_idx002250,test,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O,MAERVLTRVHSLRERVDATLAAHRNEILLFLSRIESHGKGILKPHELLAEFDAIRQDDKNKLNEHAFEELLKSTQEAIVLPPWVALAIRLRPGVWEYIRVNVNALVVEELSVPEYLQFKEELVDGASNGNFVLELDFEPFTASFPKPTLTKSIGNGVEFLNRHLSAKMFHDKESMTPLLEFLRAHHYKGKTMMLNDRIQNSNTLQNVLRKAEEYLIMLPPETPYFEFEHKFQEIGLEKGWGDTAERVLEMVCMLLDLLEAPDSCTLEKFLGRIPMVFNVVILSPHGYFAQENVLGYPDTGGQVVYILDQVPALEREMLKRIKEQGLDIIPRILIVTRLLPDAVGTTCGQRIEKVYGAEHSHILRVPFRTEKGIVRKWISRFEVWPYMETFIEDVAKEISAELQAKPDLIIGNYSEGNLAASLLAHKLGVTQCTIAHALEKTKYPDSDIYWKKFDEKYHFSSQFTADLIAMNHTDFIITSTFQEIAGSKDTVGQYESHMAFTMPGLYRVVHGINVFDPKFNIVSPGADINLYFSYSETEKRLTAFHPEIDELLYSDVENDEHLCVLKDRTKPILFTMARLDRVKNLTGLVEWYAKNPRLRGLVNLVVVGGDRRKESKDLEEQAEMKKMYELIETHNLNGQFRWISSQMNRVRNGELYRYIADTKGAFVQPAFYEAFGLTVVEAMTCGLPTFATNHGGPAEIIVHGKSGFHIDPYHGEQAADLLADFFEKCKKDPSHWETISMGGLKRIEEKYTWQIYSESLLTLAAVYGFWKHVSKLDRLEIRRYLEMFYALKYRKMAEAVPLAAE,seq_4c8622e74e3a2948,mg2+ +fold1_MD_idx002254,test,N[C@H](CC(=O)O)C(=O)O,MKTIGILGGMGPLATAELFRRIVIKTPAKRDQEHPKVIIFNNPQIPDRTAYILGKGEDPRPQLIWTAKRLEECGADFIIMPCNTAHAFVEDIRKAIKIPIISMIEETAKKVKELGFKKAGLLATTGTIVSGVYEKEFSKYGVEIMTPTEDEQKDVMRGIYEGVLAGNLKLGRELLLKTAKILEERGAECIIAGCTEVSVVLKQDDLKVPLIDPMDVIAEVAVKVALEK,seq_6b0563cb7f973bda,d-apionate +fold1_WT_idx002258,test,C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O,MKKTFKLILVLMLSLTLVFGLTAPIQAASDTAVSNVVNYSTDVIYQIVTDRFVDGNTSNNPTGDLYDPTHTSLKKYFGGDWQGIINKINDGYLTGMGVTAIWISQPVENIYAVLPDSTFGGSTSYHGYWARDFKRTNPYFGSFTDFQNLINTAHAHNIKVIIDFAPNHTSPASETDPTYAENGRLYDNGTLLGGYTNDTNGYFHHYGGTDFSSYEDGIYRNLFDLADLNQQNSTIDSYLKSAIKVWLDMGIDGIRLDAVKHMPFGWQKNFMDSILSYRPVFTFGEWFLGTNEIDVNNTYFANESGMSLLDFRFSQKVRQVFRDNTDTMYGLDSMIQSTASDYNFINDMVTFIDNHDMDRFYNGGSTRPVEQALAFTLTSRGVPAIYYGTEQYMTGNGDPYNRAMMTSFNTSTTAYNVIKKLAPLRKSNPAIAYGTTQQRWINNDVYIYERKFGNNVALVAINRNLSTSYNITGLYTALPAGTYTDVLGGLLNGNSISVASDGSVTPFTLSAGEVAVWQYVSSSNSPLIGHVGPTMTKAGQTITIDGRGFGTTSGQVLFGSTAGTIVSWDDTEVKVKVPSVTPGKYNISLKTSSGATSNTYNNINILTGNQICVRFVVNNASTVYGENVYLTGNVAELGNWDTSKAIGPMFNQVVYQYPTWYYDVSVPAGTTIQFKFIKKNGNTITWEGGSNHTYTVPSSSTGTVIVNWQQ,seq_e0b96085cbcd7248,nadp+ +fold1_WT_idx002279,test,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSNYHVAVLAFPFATHAGLLLGLVQRLANALPNVTFTFFNTSKSNSSLFTTPHDNNIKPFNISDGVPEGYVVGKGGIEALIGLFFKSAKENIQNAMAAAVEESGKKITCVMADAFMWFSGEIAEELSVGWIPLWTSAAGSLSVHVYTDLIRENVEAQGIAGREDEILTFIPGFAELRLGSLPSGVVSGDLESPFSVMLHKMGKTIGKATALPVNSFEELDPPIVEDLKSKFNNFLNVGPFNLTTPPPSANITDEYGCIAWLDKQEPGSVAYIGFGTVATPPPNELKAMAEALEESKTPFLWSLKDLFKSFFPEGFLERTSEYGKIVSWAPQVQVLSHGSVGVFINHCGWNSVLESIAAGVPVICRPFFGDHQLNAWMVEKVWKIGVKIEGGVFTKDGTMLALDLVLSKDKRNTELKQQIGMYKELALNAVGPSGSSAENFKKLVDIITSCN,seq_41e5713da20b838c,2-deoxy-6-phospho-d-gluconate +fold1_MD_idx002283,test,O=C(CO)COP(=O)(O)O,MAPRKFFVGGNWKMNGDKKSLGELIHTLNGAKLSADTEVVCGAPSIYLDFARQKLDAKIGVAAQNCYKVPKGAFTGEISPAMIKDIGAAWVILGHSDRRHVFGESDELIGQKVAHALAEGLGVIACIGEKLDEREAGITEKVVFEQTKAIADNVKDWSKVVLAYDPVWAIGTGKTATPQQAQEVHEKLRGWLKSHVSDAVAQSTRIIYGGSVTGGNCKELASQHDVDGFLVGGASLKPEFVDIINAKH,seq_8d9a453e2fcd8789,d-galactose +fold1_WT_idx002283,test,OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,MNMSCKFEIVLLVSWWLLLVLVFGVESSMFSEFDRLDFPKHFIFGASSCAYQVEGAAFEDGRTLSTFDIAAHSGHLPGNGDITSDEYHKYKEDVELMVETGLDAYRFSISWSRLIPNGRGPVNPKGLEYYNNLVNALLTKGTQPHVTLLHSDLPQALRDEYGGLFISPKFIDDFVAYADVCFREFGDRVLHWTTFNEANFLAFGDENTPASALYLSAHHLLLAHASATRLYRENYQASQRGFIGINVYAYDFIPETNTEVDVIAAKRARDFFIGWFVQPLMNGEYPLTMRKNGGPRLPKFTPNETELLTGSYDFIGLNYYTAKTVKDDPVMLTVEPRNYYTDQGLISSYLGNIDPYQGHPFFNTPWGLHDVLQQFKQVYGNPPVYIHENGEVGDHDADYDKLINDIPRVEYLQGHIRAVLDAVRNGSNVKGYFVWSFLDMYELMYGTKFTFGLYYIDFNDPKLTRHPKLSQKWYSRFLKGEKASTKASIHTPNEAETHTYFY,seq_46055ffc816ecf03,d-galactose +fold1_WT_idx002285,test,COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,MNMSCKFEIVLLVSWWLLLVLVFGVESSMFSEFDRLDFPKHFIFGASSCAYQVEGAAFEDGRTLSTFDIAAHSGHLPGNGDITSDEYHKYKEDVELMVETGLDAYRFSISWSRLIPNGRGPVNPKGLEYYNNLVNALLTKGTQPHVTLLHSDLPQALRDEYGGLFISPKFIDDFVAYADVCFREFGDRVLHWTTFNEANFLAFGDENTPASALYLSAHHLLLAHASATRLYRENYQASQRGFIGINVYAYDFIPETNTEVDVIAAKRARDFFIGWFVQPLMNGEYPLTMRKNGGPRLPKFTPNETELLTGSYDFIGLNYYTAKTVKDDPVMLTVEPRNYYTDQGLISSYLGNIDPYQGHPFFNTPWGLHDVLQQFKQVYGNPPVYIHENGEVGDHDADYDKLINDIPRVEYLQGHIRAVLDAVRNGSNVKGYFVWSFLDMYELMYGTKFTFGLYYIDFNDPKLTRHPKLSQKWYSRFLKGEKASTKASIHTPNEAETHTYFY,seq_46055ffc816ecf03,nadp+ +fold1_WT_idx002286,test,OC[C@H]1O[C@@H]([O+]=c2cc3oc(-c4ccc(O)c(O)c4)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc-3c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,MNMSCKFEIVLLVSWWLLLVLVFGVESSMFSEFDRLDFPKHFIFGASSCAYQVEGAAFEDGRTLSTFDIAAHSGHLPGNGDITSDEYHKYKEDVELMVETGLDAYRFSISWSRLIPNGRGPVNPKGLEYYNNLVNALLTKGTQPHVTLLHSDLPQALRDEYGGLFISPKFIDDFVAYADVCFREFGDRVLHWTTFNEANFLAFGDENTPASALYLSAHHLLLAHASATRLYRENYQASQRGFIGINVYAYDFIPETNTEVDVIAAKRARDFFIGWFVQPLMNGEYPLTMRKNGGPRLPKFTPNETELLTGSYDFIGLNYYTAKTVKDDPVMLTVEPRNYYTDQGLISSYLGNIDPYQGHPFFNTPWGLHDVLQQFKQVYGNPPVYIHENGEVGDHDADYDKLINDIPRVEYLQGHIRAVLDAVRNGSNVKGYFVWSFLDMYELMYGTKFTFGLYYIDFNDPKLTRHPKLSQKWYSRFLKGEKASTKASIHTPNEAETHTYFY,seq_46055ffc816ecf03,nadp+ +fold1_MD_idx002287,test,O=C[C@H](O)COP(=O)(O)O,MTKIAMANFKSAMPIFKSHAYLKELEKTLKPQHFDRVFVFPDFFGLLPNSFLHFTLGVQNAYPRDCGAFTGEITSKHLEELKIHTLLIGHSERRTLLKESPSFLKEKFDFFKSKNFKIVYCIGEELTTREKGFKAVKEFLSEQLENIDLNYPNLVVAYEPIWAIGTKKSASLEDIYLTHGFLAQILNQKTPLLYGGSVNTQNAKEILGIDSVDGLLIGSASWELENFKTIISFL,seq_b0882eff7f9fbdf6,d-xylose +fold1_MD_idx002312,test,C[C@]12CCC(=O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,MNTPEHMTAVVQRYVAALNAGDLDGIVALFADDATVEDGVGSEPRSGTAAIREFYANSLKLPLAVELTQEVRAVANEAAFAFTVSFEYQGRKTVVAPIDHFRFNGAGKVVSMRALFGEKNIHAGA,seq_75107522530720f1,nad+ +fold1_MD_idx002319,test,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H]2C[C@H]1OO2,MPNYKLLYFNMRGRAEIIRYIFAYLDIKYEDHRIEQADWPKIKPTLPFGKIPVLEVEGLTLHQSLAIARYLTKNTDLAGKTELEQCQVDAVVDTLDDFMSLFPWAEENQDLKERTFNDLLTRQAPHLLKDLDTYLGDKEWFIGNYVTWADFYWDICSTTLLVLKPDLLGIYPRLVSLRNKVQAIPAISAWILKRPQTKF,seq_e05caf26404670e0,"5beta-androstane-3alpha,17beta-diol" +fold1_MD_idx002321,test,[Mg+2],MVKIVTVKTQAYQDQKPGTSGLRKRVKVFQSSANYAENFIQSIISTVEPAQRQEATLVVGGHGRFYMKEAIQLIARIAAANGIGRLVIGQNGILSTPAVSCIIRKIKAIGGIILTASHNPGGPNGDFGIKFNISNGGPAPEAITDKIFQISKTIEEYAVCPDLKVDLGVLGKQQFDLENKFKPFTVEIVDSVEAYATMLRSIFDFSALKELLSGPNRLKIRIDAMHGVVGPYVKKILCEELGAPANSAVNCVPLEDFGGHHPDPNLTYAADLVETMKSGEHDFGAAFDGDGDRNMILGKHGFFVNPSDSVAVIAANIFSIPYFQQTGVRGFARSMPTSGALDRVASATKIALYETPTGWKFFGNLMDASKLSLCGEESFGTGSDHIREKDGLWAVLAWLSILATRKQSVEDILKDHWQKYGRNFFTRYDYEEVEAEGANKMMKDLEALMFDRSFVGKQFSANDKVYTVEKADNFEYSDPVDGSISRNQGLRLIFTDGSRIVFRLSGTGSAGATIRLYIDSYEKDVAKINQDPQVMLAPLISIALKVSQLQERTGRTAPTVIT,seq_4ae26c680348901e,"3alpha,12alpha-dihydroxy-5beta-cholanate" +fold1_WT_idx002329,test,N=c1nc(O)c2nc[nH]c2[nH]1,MPSPMEDIEEILITEEQLKAKVKELGEMITRDYEGKDLVLIGVLKGAIMFMSDLSRAIDLPLSIDFMAVSSYGSSTKSSGIVKIIKDHDIDIEGKDVLIVEDIIDSGLTLAYLRETLLGRKPRSLKICTILDKPERREADVKVDYCGFKIPDKFVVGYGLDYAEKYRNLPFIGVLKPELYK,seq_4202ce3270b8584a,camphorquinone +fold1_MD_idx002332,test,CC(O)=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(=O)(O)O)O[C@@H]1O,MDLGAITKYSALHAKPNGLILQYGTAGFRTKAEHLDHVMFRMGLLAVLRSKQTKSTIGVMVTASHNPEEDNGVKLVDPLGEMLAPSWEEHATCLANAEEQDMQRVLIDISEKEAVNLQQDAFVVIGRDTRPSSEKLSQSVIDGVTVLGGQFHDYGLLTTPQLHYMVYCRNTGGRYGKATIEGYYQKLSKAFVELTKQASCSGDEYRSLKVDCANGIGALKLREMEHYFSQGLSVQLFNDGSKGKLNHLCGADFVKSHQKPPQGMEIKSNERCCSFEGDADRIVYYYHDADGHFHLIDGDKIATLISSFLKELLVEIGESLNIGVVQTAYANGSSTRYLEEVMKVPVYCTKTGVKHLHHKAQEFDIGVYFEANGHGTALFSTAVEMKIKQSAEQLEDKKRKAAKMLENIIDLFNQAAGDAISDMLVIEAILALKGLTVQQWDALYTDLPNRQLKVQVADRRVISTTDAERQAVTPPGLQEAINDLVKKYKLSRAFVRPSGTEDVVRVYAEADSQESADHLAHEVSLAVFQLAGGIGERPQPGF,seq_fc1ebe2f6318f62d,estradiol-17beta +fold1_MD_idx002351,test,CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C,MAEQLVEAPAYARTLDRAVEYLLSCQKDEGYWWGPLLSNVTMEAEYVLLCHILDRVDRDRMEKIRRYLLHEQREDGTWALYPGGPPDLDTTIEAYVALKYIGMSRDEEPMQKALRFIQSQGGIESSRVFTRMWLALVGEYPWEKVPMVPPEIMFLGKRMPLNIYEFGSWARATVVALSIVMSRQPVFPLPERARVPELYETDVPPRRRGAKGGGGWIFDALDRALHGYQKLSVHPFRRAAEIRALDWLLERQAGDGSWGGIQAPWFYALIALKILDMTQHPAFIKGWEGLELYGVELDYGGWMFQASISPVWDTGLAVLALRAAGLPADHDRLVKAGEWLLDRQITVPGDWAVKRPNLKPGGFAFQFDNVYYPDVDDTAVVVWALNTLRLPDERRRRDAMTKGFRWIVGMQSSNGGWGAYDVDNTSDLPNHIPFCDFGEVTDPPSEDVTAHVLECFGSFGYDDAWKVIRRAVEYLKREQKPDGSWFGRWGVNYLYGTGAVVSALKAVGIDTREPYIQKALDWVEQHQNPDGGWGEDCRSYEDPAYAGKGASTPSQTAWALMALIAGGRAESEAARRGVQYLVETQRPDGGWDEPYYTGTGFPGDFYLGYTMYRHVFPTLALGRYKQAIERR,seq_860fab8b463a2134,5beta-androstane-17beta-ol-3-one +fold1_MD_idx002356,test,CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C,MAEQLVEAPAYARTLDRAVEYLLSCQKDEGYWWGPLLSNVTMEAEYVLLCHILDRVDRDRMEKIRRYLLHEQREDGTWALYPGGPPDLDTTIEAYVALKYIGMSRDEEPMQKALRFIQSQGGIESSRVFTRMWLALVGEYPWEKVPMVPPEIMFLGKRMPLNIYEFGSWARATVVALSIVMSRQPVFPLPERARVPELYETDVPPRRRGAKGGGGWIFDALDRALHGYQKLSVHPFRRAAEIRALDWLLERQAGDGSWGGIQPPWFYALIALKILDMTQHPAFIKGWEGLELYGVELDYGGWMFQASISPVWDTGLAVLALRAAGLPADHDRLVKAGEWLLDRQITVPGDWAVKRPNLKPGGFAFQFDNVYYPDVDDTAVVVWALNTLRLPDERRRRDAMTKGFRWIVGMQSSNGGWGAYDVDNTSDLPNHIPACDFGEVTDPPSEDVTAHVLECFGSFGYDDAWKVIRRAVEYLKREQKPDGSWFGRWGVNYLYGTGAVVSALKAVGIDTREPYIQKALDWVEQHQNPDGGWGEDCRSYEDPAYAGKGASTPSQTAWALMALIAGGRAESEAARRGVQYLVETQRPDGGWDEPYYTGTGFPGDFYLGYTMYRHVFPTLALGRYKQAIERR,seq_b89d5b44a78181eb,"9alpha,11beta-prostaglandin f2" +fold1_MD_idx002357,test,CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C,MAEQLVEAPAYARTLDRAVEYLLSCQKDEGYWWGPLLSNVTMEAEYVLLCHILDRVDRDRMEKIRRYLLHEQREDGTWALYPGGPPDLDTTIEAYVALKYIGMSRDEEPMQKALRFIQSQGGIESSRVFTRMWLALVGEYPWEKVPMVPPEIMFLGKRMPLNIYEFGSWARATVVALSIVMSRQPVFPLPERARVPELYETDVPPRRRGAKGGGGWIFDALDRALHGYQKLSVHPFRRAAEIRALDWLLERQAGDGSWGGIQPPWFYALIALKILDMTQHPAFIKGWEGLELYGVELDYGGWMFQASISPVWDTGLAVLALRAAGLPADHDRLVKAGEWLLDRQITVPGDWAVKRPNLKPGGFAFQFDNVYYPDVDDTAVVVWALNTLRLPDERRRRDAMTKGFRWIVGMQSSNGGWGAYDVDNTSDLPNHIPFCDAGEVTDPPSEDVTAHVLECFGSFGYDDAWKVIRRAVEYLKREQKPDGSWFGRWGVNYLYGTGAVVSALKAVGIDTREPYIQKALDWVEQHQNPDGGWGEDCRSYEDPAYAGKGASTPSQTAWALMALIAGGRAESEAARRGVQYLVETQRPDGGWDEPYYTGTGFPGDFYLGYTMYRHVFPTLALGRYKQAIERR,seq_e13884ccdb6e25c6,isatin +fold1_WT_idx002364,test,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MSMTLGYWDIRGLAHAIRLLLEYTDSSYEEKKYTMGDAPDYDRSQWLNEKFKLGLDFPNLPYLIDGAHKITQSNAILCYIARKHNLCGETEEEKIRVDILENQAMDVSNQLARVCYSPDFEKLKPEYLEELPTMMQHFSQFLGKRPWFVGDKITFVDFLAYDVLDLHRIFEPNCLDAFPNLKDFISRFEGLEKISAYMKSSRFLPKPLYTRVAVWGNK,seq_26a68a23f298abf1,"5alpha-androstane-3alpha,17beta-diol" +fold1_MD_idx002366,test,C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O,MTSENPLLALREKISALDEKLLALLAERRELAVEVGKAKLLSHRPVRDIDRERDLLERLITLGKAHHLDAHYITRLFQLIIEDSVLTQQALLQQHLNKINPHSARIAFLGPKGSYSHLAARQYAARHFEQFIESGCAKFADIFNQVETGQADYAVVPIENTSSGAINDVYDLLQHTSLSIVGEMTLTIDHCLLVSGTTDLSTINTVYSHPQPFQACSKFLNRYPHWKIEYTESTSAAMEKVAQAKSPHVAALGSEAGGTLYGLQVLERIEANQRQNFTRFVVLARKAINVSDQVPAKTTLLMATGQQAGALVEALLVLRNHNLIMTRLESRPIHGNPWEEMFYLDIQANLESAEMQKALKELGEITRSMKVLGCYPSENVVPVDPT,seq_d7dffafdc2f748a8,17alpha-hydroxyprogesterone +fold1_MD_idx002390,test,O=P([O-])([O-])OP(=O)([O-])[O-],MSQDENIVKAVEESAEPAQVILGEDGKPLSKKALKKLQKEQEKQRKKEERALQLEAEREAREKKAAAEDTAKDNYGKLPLIQSRDSDRTGQKRVKFVDLDEAKDSDKEVLFRARVHNTRQQGATLAFLTLRQQASLIQGLVKANKEGTISKNMVKWAGSLNLESIVLVRGIVKKVDEPIKSATVQNLEIHITKIYTISETPEALPILLEDASRSEAEAEAAGLPVVNLDTRLDYRVIDLRTVTNQAIFRIQAGVCELFREYLATKKFTEVHTPKLLGAPSEGGSSVFEVTYFKGKAYLAQSPQFNKQQLIVADFERVYEIGPVFRAENSNTHRHMTEFTGLDMDMAFEEHYHEVLDTLSELFVFIFSELPKRFAHEIELVRKQYPVEEFKLPKDGKMVRLTYKEGIEMLRAAGKEIGDFEDLSTENEKFLGKLVRDKYDTDFYILDKFPLEIRPFYTMPDPANPKYSNSYDFFMRGEEILSGAQRIHDHALLQERMKAHGLSPEDPGLKDYCDGFSYGCPPHAGGGIGLERVVMFYLDLKNIRRASLFPRDPKRLRP,seq_e680353d397e7738,d-ribose +fold1_MD_idx002413,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MLKIFNTLTRQKEEFKPIHAGEVGMYVCGITVYDLCHIGHGRTFVAFDVVARYLRFLGYKLKYVRNITDIDDKIIKRANENGESFVAMVDRMIAEMHKDFDALNILRPDMEPRATHHIAEIIELTEQLIAKGHAYVADNGDVMFDVPTDPTYGVLSRQDLDQLQAGARVDVVDDKRNPMDFVLWKMSKEGEPSWPSPWGAGRPGWHIECSAMNCKQLGNHFDISGGGSDLMFPHSENEIAQSTCAHDGQYVNYWMHSGMVMVDREKMSKSLGNFFTVRDVLKYYDAETVRYFLMSGHYRSQLNYSEENLKQARAALERLYTALRGTDKTVAPAGGEAFEARFIEAMDDDFNTPEAYSVLFDMAREVNRLKAEDMAAANAMASHLRKLSAVLGLLEQEPEAFLQSGAQADDSEVAEIEALIQQRLDARKAKDWAAADAARDRLNEMGIVLEDGPQGTTWRRK,seq_856183dc65b1eea5,mg2+ +fold1_MD_idx002418,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MDGLVAQCSARLLQQEKEIKSLTAEIDRLKNCGHLEDSPSLDQLREENLKLKYRLNILQRSLQAEKRRRPTKNMININSRLQDVFGCAIKAAYPDLDNPPLVVTPSQQPKFGDYQCNSAMGISQMLKAKEQKVNPRGIAENITKHLPNNEYIDRVEIAGPGFINVHLRKDFVSEQLTNLLVNGIQLPALGENKKVIVDFSSPNIAKEMHVGHLRSTIIGESMSRLFEFAGYDVLRLNHVGDWGTQFGMLIAHLQDQFPDYLTVSPPIGDLQAFYKESKKRFDTEEEFKKRAYQCVVSLQSKDPDFIKAWNLICDVSRAEFNKIYDALDITLIERGESFYQDRMKDIVKEFEDKGYVQVDDGRKIVFVPGCSIPLTIVKSDGGFTYDTSDLAAIKQRLFEEKANKIIYVVDNGQAVHFQTIFAAAQMIGWYDPKVTQVTHVGFGVVLGEDKKKFKTRSGETVRLVDLLGEGLKRSMDKLKEKERDKVLTEEELTAAQTSIAYGCIKYADLSHNRLNDYIFSFDKMLDDRGNTAAYLLYAFTRIRSIARLANVDEEMLQKAARETKIVLDHEKEWKLGRCILRFPEILQKMLDDLFLHTLYDYIYELATTFTEFYDSCYCVEKDRQTGKVLKVNMWRMLLCEAVAAVMAKGFDILGIKPVQRM,seq_a7e4b984ad566c35,2-dehydropantoate +fold1_MD_idx002425,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MTKPIVFSGAQPSGELTIGNYMGALRQWVNMQDDYHCIYCIVDQHAITVRQDAQKLRKATLDTLALYLACGIDPEKSTIFVQSHVPEHAQLGWALNCYTYFGELSRMTQFKEKSARYAENINAGLFDYSVLMAADILLYQTNLVPVGEDQKQHLELSRDIAQRFNALYGEIFKVPEPFIPKSGARVMSLLEPTKKMSKSDDNRNNVIGLLEDPKSVVKKIKRAVTDSDEPPVVRYDVQNKAGVSNLLDILSAVTGQSIPELEKQFEGKMYGHLKGEVADAVSGMLTELQERYHRFRNDEAFLQQVMKDGAEKASAHASRTLKAVYEAIGFVAKP,seq_1ad77a8d85c194ab,(s)-2-acetolactate +fold1_WT_idx002428,test,N[C@@H](CS)C(=O)O,MSKIYEDNSLTIGHTPLVRLNRIGNGRILAKVESRNPSFSVKCRIGANMIWDAEKRGVLKPGVELVEPTSGNTGIALAYVAAARGYKLTLTMPETMSIERRKLLKALGANLVLTEGAKGMKGAIQKAEEIVASDPQKYLLLQQFSNPANPEIHEKTTGPEIWEDTDGQVDVFISGVGTGGTLTGVTRYIKGTKGKTDLITVAVEPTDSPVIAQALAGEEIKPGPHKIQGIGAGFIPGNLDLKLIDKVVGITNEEAISTARRLMEEEGILAGISSGAAVAAALKLQEDESFTNKNIVVILPSSGERYLSTALFADLFTEKELQQ,seq_14ff0d40e7497e3d,mn2+ +fold1_MD_idx002428,test,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MTKPIVFSGAQPSGELTIGNYMGALRQWVNMQDDYHCIYCIVDQHAITVRQDAQKLRKATLDTLALYLACGIDPEKSTIFVQSHVPEHAQLGWALNCYTYFGELSRMTQFKDKSARYAENINAGLFDYPVLMEADILLYQTNLVPVGEDQKQHLELSRDIAQRFNALYGEIFKVPEPFIPKSGARVMSLLEPTKKMSKSDDNRNNVIGLLEDPKSVVKKIKRAVTDSDEPPVVRYDVQNKAGVSNLLDILSAVTGQSIPELEKQFEGKMYGHLKGEVADAVSGMLTELQERYHRFRNDEAFLQQVMKDGAEKASAHASRTLKAVYEAIGFVAKP,seq_c421230f4680f8b3,mn2+ +fold1_MD_idx002429,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MTKPIVFSGAQPSGELTIGNYMGALRQWVNMQDDYHCIYCIVDQHAITVRQDAQKLRKATLDTLALYLACGIDPEKSTIFVQSHVPEHAQLGWALNCYTYFGELSRMTQFKDKSARYAENINAGLFDYPVLMAADILLYQTNLVPVGEDQKQHLELSRDIAQRFNALYGEIFKVPEPFIPKSGARVMSLLEPTKKISKSDDNRNNVIGLLEDPKSVVKKIKRAVTDSDEPPVVRYDVQNKAGVSNLLDILSAVTGQSIPELEKQFEGKMYGHLKGEVADAVSGMLTELQERYHRFRNDEAFLQQVMKDGAEKASAHASRTLKAVYEAIGFVAKP,seq_dbfb04406be34eec,homoisocitrate +fold1_WT_idx002432,test,O=C(O)c1cc(S)ccc1[N+](=O)[O-],MNTLEQTIGNTPLVKLQRLGPDNGSEIWVKLEGNNPAGSVKDRAALSMIVEAEKRGEIKPGDVLIEATSGNTGIALAMIAALKGYRMKLLMPDNMSQERRAAMRAYGAELILV \ No newline at end of file diff --git a/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold1_test/catpred_raw/catpred_input_valid_input_output.csv b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold1_test/catpred_raw/catpred_input_valid_input_output.csv new file mode 100644 index 00000000..e1774e6f --- /dev/null +++ b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold1_test/catpred_raw/catpred_input_valid_input_output.csv @@ -0,0 +1,315 @@ +pair_id,split,SMILES,sequence,pdbpath,substrate_name,log10kcat_max,log10kcat_max_mve_uncal_var,log10kcat_max_model_0,log10kcat_max_model_1,log10kcat_max_model_2,log10kcat_max_model_3,log10kcat_max_model_4,log10kcat_max_model_5,log10kcat_max_model_6,log10kcat_max_model_7,log10kcat_max_model_8,log10kcat_max_model_9,Prediction_(s^(-1)),Prediction_log10,SD_total,SD_aleatoric,SD_epistemic +fold1_WT_idx000016,test,CC=CCO,MANQVIRCKAAVAWEAGKPLSIEEIEVAPPQAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKPILHFMGTSTFSEYTVVADISVAKIDPSAPLDKVCLLGCGISTGYGAAVNTAKVEPGSTCAVFGLGGVGLAVIMGCKVAGASRIIGIDINKDKFAKAKEFGATECINPQDFSKSIQEVLIEMTDGGVDFSFECIGNVKVMRSALEAAHKGWGVSVVVGVAASGEEISTRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTGNLSFDQINKAFDLMHSGNSIRTVLKM,seq_5675a8c7dd47c1be,nad+,2.9202017848614816,0.7970223869097222,3.612786200767275,2.4554479315031705,3.043335833299294,2.518734030350412,1.5530799681894412,2.962850161218653,3.3011151979930915,3.624909805298874,2.746513401560587,3.3832453184340188,832.1503206473596,2.9202017848614816,0.8927611029327622,0.6588694759554022,0.6024229415983224 +fold1_WT_idx000017,test,OC1CCCCC1,MANQVIRCKAAVAWEAGKPLSIEEIEVAPPQAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKPILHFMGTSTFSEYTVVADISVAKIDPSAPLDKVCLLGCGISTGYGAAVNTAKVEPGSTCAVFGLGGVGLAVIMGCKVAGASRIIGIDINKDKFAKAKEFGATECINPQDFSKSIQEVLIEMTDGGVDFSFECIGNVKVMRSALEAAHKGWGVSVVVGVAASGEEISTRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTGNLSFDQINKAFDLMHSGNSIRTVLKM,seq_5675a8c7dd47c1be,nad+,1.751972544909687,1.7292870688089987,2.5179475118048007,0.6415184256000672,0.8585135389756163,1.647469006576396,0.0790183488649548,1.9738723132919973,2.589456449205026,3.08714933225135,2.201549043235218,1.923231479291444,56.490126193531324,1.751972544909687,1.3150236000958304,0.9539556834122668,0.9051274069955201 +fold1_WT_idx000023,test,Cc1cn[nH]c1,STAGKVIKCKAAVLWEANKPFSLEEVEVAPPKAHEVRIKIVATGICRSDDHVVTGALAMPFPVILGHEAAGVVESVGEKVTLLKPGDAVIPLFVPQCGECRSCLSTKGNLCIKNDLSSSPTGLMADGTTRFTCKGKAIHHFIGTSTFTEYTVVHETAAAKIDSAAPLEKVCLIGCGFSTGYGAVLQTAKVEPGSTCAVFGLGGVGLSVVMGCKAAGASRIIAIDINKDKFAKAKELGATECVNPKDFKKPIHEVLTEMTGKGVDYSFEVIGRIETMTEALASCHYNYGVSVIVGVPPAAQKISFDPMLIFSGRTWKGSVFGGWKSKDAVPKLVADYMKKKFVLDPLITHTLPFTKINEGFDLLRTGKSIRTVLVL,seq_14a74d1e435a49be,nad+,3.106966516384412,1.538184880484886,3.1978423689799538,2.9328548422888545,2.4866415275495,2.381555866779804,2.4247502359966004,3.3759764866955915,3.658294673044358,3.946347243974029,3.497644779052451,3.167757139482979,1279.2826691017883,3.106966516384412,1.2402358164820455,1.1282561164278597,0.5149980740041751 +fold1_WT_idx000025,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,STAGKVIKCKAAVLWEANKPFSLEEVEVAPPKAHEVRIKIVATGICRSDDHVVTGALAMPFPVILGHEAAGVVESVGEKVTLLKPGDAVIPLFVPQCGECRSCLSTKGNLCIKNDLSSSPTGLMADGTTRFTCKGKAIHHFIGTSTFTEYTVVHETAAAKIDSAAPLEKVCLIGCGFSTGYGAVLQTAKVEPGSTCAVFGLGGVGLSVVMGCKAAGASRIIAIDINKDKFAKAKELGATECVNPKDFKKPIHEVLTEMTGKGVDYSFEVIGRIETMTEALASCHYNYGVSVIVGVPPAAQKISFDPMLIFSGRTWKGSVFGGWKSKDAVPKLVADYMKKKFVLDPLITHTLPFTKINEGFDLLRTGKSIRTVLVL,seq_14a74d1e435a49be,nad+,2.9441134156623088,1.378394038809697,3.063450736781677,2.416209129949187,3.2858463149477823,2.473605092060437,2.5020913257736748,2.402000574953292,3.495654413709156,3.858156116936039,2.6974902615590697,3.2466301899527767,879.2521028464654,2.9441134156623088,1.17405027098915,1.066375910681674,0.49115827991343824 +fold1_MD_idx000026,test,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O,MHVNGKVALVTGAAQGIGRAFAEALLLKGAKVALVDWNLEAGVQCKAALDEQFEPQKTLFIQCDVADQQQLRDTFRKVVDHFGRLDILVNNAGVNNEKNWEKTLQINLVSVISGTYLGLDYMSKQNGGEGGIIINMSSLAGLMPVAQQPVYCASKHGIVGFTRSAALAANLMNSGVRLNAICPGFKNTAILESIEKEENMGQYIEYKDHIKDMIKYYGILDPPLIANGLITLIEDDALNGAIMKITTSKGIHFQDYDTTPFQAKTQ,seq_76ecaf576e7425c4,nad+,1.5068609997847813,0.1261392319534877,0.9967614542972316,1.2901622245273572,1.5563588195922209,1.504484450404269,1.6536847707426263,1.7149069048884855,1.5150618716644868,1.19761901328486,1.6510360889788194,1.988534399467456,32.12632139598964,1.5068609997847813,0.35516085363323435,0.23204370982831576,0.2688772000051326 +fold1_WT_idx000028,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,STAGKVIKCKAAVLWETNKPFSIEEIEVAPPKAHEVRIKMVATGICRTDDHAATGNFVTPLPIVLGHEGAGIVESVGEGVTSVKPGDKVIPLFSPQCGKCRVCKHPESNLCIKNDLAAPRGTLLDGTCRFTCKGKSIHNFLSTSTYSQYTVVDEMAVAKIDEASPLEKVCLIGCGFTTGYGSAVQFAKVTPGSSCAVFGLGGVGLSVIIGCKTAGAARIIGVDTNKDKFAKAKELGATECINPLDYNKPIAEVLQEMTDGGVDFSFEVVGQLDTMMSALDSCHAACGVSVIIGVPPNAQNLSVNPMLLLGGRTWKGAIFGGYKSKDAVPKLVADFMAKKFPLEPLITHVLPFEKINEGFDLLRSGKSIRTVLTF,seq_896147e1374eef5a,nad+,2.300763307754123,1.796971541380204,2.0792655994867792,2.1278167090106197,1.9862226834133776,1.2924484045879372,2.1794886302345358,2.259732220102225,2.75011658743191,3.489228990830969,2.3608805141314466,2.4824327383114317,199.87722337953207,2.300763307754123,1.3405116714822756,1.2291350982230635,0.5349751879259298 +fold1_WT_idx000036,test,CCCCCCO,MSTAGKVIKCKAAVLWELHKPFTIEDIEVAPPKAHEVRIKMVATGVCRSDDHVVSGTLVTPLPAVLGHEGAGIVESVGEGVTCVKPGDKVIPLFSPQCGECRICKHPESNFCSRSDLLMPRGTLREGTSRFSCKGKQIHNFISTSTFSQYTVVDDIAVAKIDGASPLDKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVIIGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYSKPIQEVLQEMTDGGVDFSFEVIGRLDTMTSALLSCHAACGVSVVVGVPPNAQNLSMNPMLLLLGRTWKGAIFGGFKSKDSVPKLVADFMAKKFPLDPLITHVLPFEKINEAFDLLRSGKSIRTVLTF,seq_ec28de4ed34ea279,nadh,2.7794579661192453,0.821269376960843,2.5256770357414164,3.070707235654696,3.1920612388608056,1.625414163256866,2.275445683053817,3.6025813513927254,2.202562327370612,2.8159971631103136,3.199641972743775,3.284491490007428,601.8080131369642,2.7794579661192453,0.9062391389477962,0.6974300447295878,0.5786715041103443 +fold1_WT_idx000037,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSTAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICHTDDHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQNLSINPMLLLTGRTWKGAVYGGFKSKEGIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTVLTF,seq_058451849e1e842e,acetaldehyde,1.5482522235794565,1.800823064731444,1.737473661581089,0.9906740694167188,0.7475735341307287,1.4088775912874527,1.6131862266622492,0.8918206052375014,2.139403137686774,2.170364299003577,2.083937467929245,1.6992116428592312,35.33883462325181,1.5482522235794565,1.3419474895581585,1.2457797431975866,0.4988545841926275 +fold1_MD_idx000042,test,Cc1cc(O)c2ccccc2c1O,MSSGIHVALVTGGNKGIGLAIVRDLCRLFSGDVVLTARDVTRGQAAVQQLQAEGLSPRFHQLDIDDLQSIRALRDFLRKEYGGLDVLVNNAGIAFKVADPTPFHIQAEVTMKTNFFGTRDVATELLPLIKPQGRVVNVSSIMSVRALKSCSPELQQKFRSETITEEELVGLMNKFVEDTKKGVHQKEGWPSSAYGVTKIGVTVLSRIHARKLSEQRKGDKILLNACCPGWVRTDMAGPKATKSPEEGAETPVYLALLPPDAEGPHGQFVSEKRVEQW,seq_6412200de50a51c8,1-octanol,-0.3196546192106455,1.818614920462372,-0.2651365262696986,-0.4576294809137579,-1.0791328949302357,0.1030870297554948,-0.2294396440943594,0.2265258839673092,0.1285978105008778,-0.120516572469158,-1.2388001380330884,-0.264101659619839,0.4790108832288142,-0.3196546192106455,1.348560313987614,1.26545128173167,0.4660986741303234 +fold1_WT_idx000042,test,CC1=C(/C=C/C(C)=C\C=C\C(C)=C\CO)C(C)(C)CCC1,MSTAGKVIKCKAAVLWELHKPFTIEDIEVAPPKAHEVRIKMVATGVCRSDDHVVSGTLVTPLPAVLGHEGAGIVESVGEGVTCVKPGDKVIPLFSPQCGECRICKHPESNFCSRSDLLMPRGTLREGTSRFSCKGKQIHNFISTSTFSQYTVVDDIAVAKIDGASPLDKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVIIGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYSKPIQEVLQEMTDGGVDFSFEVIGRLDTMTSALLSCHAACGVSVVVGVPPNAQNLSMNPMLLLLGRTWKGAIFGGFKSKDSVPKLVADFMAKKFPLDPLITHVLPFEKINEAFDLLRSGKSIRTVLTF,seq_ec28de4ed34ea279,1-octanol,1.5527626144708249,2.0772388192678144,1.6110457285743152,1.0611498775843635,1.9029166640391213,0.6530398580863439,0.6058849234124863,1.2534144628688448,2.2107248940168374,2.792465061323665,1.6283658953505258,1.8086187794517432,35.70776060443889,1.5527626144708249,1.4412629251000022,1.287169680441008,0.6484080759993721 +fold1_MD_idx000056,test,O=C1C(=O)c2ccccc2-c2ccccc21,MDPKSQRVKFNDGHFIPVLGFGTYAPEEVPKSEALEATKFAIEVGFRHVDSAHLYQNEEQVGQAIRSKIADGTVKREDIFYTSKLWCNSLQPELVRPALEKSLQNLQLDYVDLYIIHSPVSLKPGNKFVPKDESGKLIFDSVDLCHTWEALEKCKDAGLTKSIGVSNFNCKQLEKILNKPGLKYKPVCNQVECHPYLNQSKLLEFCKSHDIVLVAYAALGAQLLSEWVNSNNPVLLEDPVLCAIAKKHKQTPALVALRYQVQRGVVVLAKSFNKKRIKENMQVFDFELTPEDMKAIDGLNRNTRYYDFQQGIGHPEYPFSEEY,seq_3c069eb50132ece1,1-pentanol,2.593882903571708,1.4614739606723406,3.923233067191005,2.7690903030295755,2.5211656934664544,3.290510723995847,3.161004696754265,0.1986668361352843,3.02738864265648,2.9626347339083603,1.873095994396892,2.212038344182916,392.5390829798957,2.593882903571708,1.2089143727627447,0.7265232750141396,0.9662493940671163 +fold1_WT_idx000060,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPWQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNNSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP,seq_c710a069269a44b2,2-buten-1-ol,0.3234260777499698,0.383608474149154,0.1516366971297508,0.4109034153377555,0.334651695518962,0.0433470275477622,0.2760020578554302,0.2880764303839841,1.3209181530395486,0.2684898012130593,0.2213058992242789,-0.0810703997508343,2.105843428091855,0.3234260777499698,0.619361343764005,0.5044598671450448,0.35934484355443 +fold1_WT_idx000063,test,CCCCCCCCO,MSTAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICHTDDHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQNLSINPMLLLTGRTWKGAVYGGFKSKEGIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTVLTF,seq_058451849e1e842e,1-butanol,1.7864922612978809,0.7405875129785531,1.615536681837915,1.3085622878309595,2.1039739980411247,0.951539658979292,1.5563363916797226,1.846911530878532,1.9341458662613904,1.7084019648659874,2.619694447099328,2.2198197855045603,61.1634904122885,1.7864922612978809,0.860573943934252,0.7337418646392997,0.44967809492368715 +fold1_MD_idx000064,test,O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,MAKYYNEPCHTFNEYLLIPGLSTVDCIPSNVNLSTPLVKFQKGQQSEINLKIPLVSAIMQSVSGEKMAIALAREGGISFIFGSQSIESQAAMVHAVKNFKAGFVVSDSNVKPDQTFADVLAISQRTTHNTVAVTDDGTPHGVLLGLVTQRDYPIDLTQTETKVSDMMTPFSKLVTAHQDTKLSEANKIIWEKKLNALPIIDDDQHLRYIVFRKDYDRSQVCHNELVDSQKRYLVGAGINTRDFRERVPALVEAGADVLCIDSSDGFSEWQKITIGWIREKYGDKVKVGAGNIVDGEGFRYLADAGADFIKIGIGGGSICITREQKGIGRGQATAVIDVVAERNKYFEETGIYIPVCSDGGIVYDYHMTLALAMGADFIMLGRYFARFEESPTRKVTINGSVMKEYWGEGSSRARNWQRFDLGGKQKLSFEEGVDSYVPYAGKLKDNVEASLNKVKSTMCNCGALTIPQLQSKAKITLVSSVSIVEGGAHDVIVKDRINDYHPK,seq_fc500fa7bab7b53f,12-hydroxydodecanoic acid,0.218303269196158,0.0175852056526546,0.0692928899038909,0.2733979335408436,0.2464591760606833,0.2212421462668008,0.2353809310604013,0.2510374042387719,0.2258336024376266,0.3028975011187703,0.1622400273531871,0.1952510799806037,1.6531157711883238,0.218303269196158,0.1326092215973482,0.11728623048851558,0.061880092036529805 +fold1_MD_idx000074,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MLRIAKEALTFDDVLLVPAHSTVLPNTADLSTQLTKTIRLNIPMLSAAMATVTEARLAIALAQEGGIGFIHKNMSIERQAEEVRRVKKHESGVVTDPQTVLPTTTLREVKELTERNGFAGYPVVTEENELVGIITGRDVRFVTDLNQPVSVYMTPKERLVTVREGEAREVVLAKMHEKRVEKALVVDDEFHLIGMITVKDFQKAERKPNACKDEQGRLRVGAAVGAGAGNEERVDALVAAGVDVLLIDSSHGHSEGVLQRIRETRAKYPDLQIIGGNVATAAGARALAEAGCSAVKVGIGPGSICTTRIVTGVGVPQITAVADAVEALEGTGIPVIADGGIRFSGDIAKAIAAGASAVMVGSMLAGTEESPGEIELYQGRSYKSYRGMGSLGAMSKGSSDRYFQSDNAADKLVPEGIEGRVAYKGRLKEIIHQQMGGLRSCMGLTGCGTIDELRTKAEFVRISGAGIQESHVHDVTITKESPNYRLGS,seq_ceed38078412d9c6,nadh,0.4376968874364054,0.1426833207853785,0.5035575975042875,0.4915195273618171,0.1605882687863882,0.8451679737502641,0.6636274987168908,0.442250774367332,0.1842897485552289,0.7966331132738936,0.0535411353943752,0.235793236653577,2.739661378464999,0.4376968874364054,0.37773445803286004,0.2728223466217737,0.26124947458160996 +fold1_WT_idx000076,test,CCO,MSTAGKVIKCKAAVLWEEKKPFSIEEVEVAPPKAHEVRIKMVATGICRSDDHVVSGTLVTPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFTPQCGKCRVCKHPEGNFCLKNDLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVTALSCCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGAIFGGFKSKDSVPKLVADFMAKKFALDPLITHVLPFEKINEGFDLLRSGESIRTILTF,seq_a6cdecc7fae77393,ethanol,3.256990075380551,1.2450778520266272,3.8210011718018393,3.12971283561903,3.285637650821746,2.739623109223348,1.9093501430632605,3.581369021806108,3.500162672767765,3.211262515716989,3.6852226889965816,3.706558943988843,1807.132828432225,3.256990075380551,1.1158305660030232,0.9736481344659352,0.5450570266289863 +fold1_MD_idx000077,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MLRIAKEALTFDDVLLVPAHSTVLPNTADLSTQLTKTIRLNIPMLSAAMDTVTEARLAIALAQEGGIGFIHKNMSIERQAEEVRRVKKHESGVVTDPQTVLPTTTLREVKELTERNGFAGYPVVTEENELVGIITGRDVRFVTDLNQPVSVYMTPKERLVTVREGEAREVVLAKMHEKRVEKALVVDDEFHLIGMITVKDFQKAERKPNACKDEQGRLRVGAAVGAGAGNEERVDALVAAGVDVLLIDSSHGHSEGVLQRIRETRAKYPDLQIIGGNVATAAGARALAEAGCSAVKVGIGPGSICTTRIVTGVGVPQITAVADAVEALEGTGIPVIADGGIRFSGDIAKAIAAGASAVMVGSMLAGTEASPGEIELYQGRSYKSYRGMGSLGAMSKGSSDRYFQSDNAADKLVPEGIEGRVAYKGRLKEIIHQQMGGLRSCMGLTGCGTIDELRTKAEFVRISGAGIQESHVHDVTITKESPNYRLGS,seq_a0f9e0ff11d11a5d,ethanol,0.4603085173592589,0.1288349734746415,0.5724241190320024,0.5329940586055841,0.1612700077053177,0.697798810414043,0.6581075468603595,0.3310038527398269,0.4874128820977419,0.8608637703694504,0.0660353226398015,0.2351748031284615,2.8860810108624366,0.4603085173592589,0.35893589047995955,0.26486055163555544,0.2422475214774153 +fold1_MD_idx000081,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MLRIAKEALTFDDVLLVPAHSTVLPNTADLSTQLTKTIRLNIPMLSAAMDTVTEARLAIALAQEGGIGFIHKNMSIERQAEEVRRVKKHESGVVTDPQTVLPTTTLREVKELTERNGFAGYPVVTEENELVGIITGRDVRFVTDLNQPVSVYMTPKERLVTVREGEAREVVLAKMHEKRVEKALVVDDEFHLIGMITVKAFQKAERKPNACKDEQGRLRVGAAVGAGAGNEERVDALVAAGVDVLLIDSSHGHSEGVLQRIRETRAKYPDLQIIGGNVATAAGARALAEAGCSAVKVGIGPGSICTTRIVTGVGVPQITAVADAVEALEGTGIPVIADGGIRFSGDIAKAIAAGASAVMVGSMLAGTEESPGEIELYQGRSYKSYRGMGSLGAMSKGSSDRYFQSDNAADKLVPEGIEGRVAYKGRLKEIIHQQMGGLRSCMGLTGCGTIDELRTKAEFVRISGAGIQESHVHDVTITKESPNYRLGS,seq_824c59abce7cd0ad,ethanol,0.4516657198744448,0.1324523748119736,0.5109296672612209,0.5527486484737651,0.1450427416674042,0.693256959215982,0.6385814382426727,0.3287372908865208,0.481271512958335,0.864704662275676,0.0600522915788738,0.2413319861839979,2.82921348801575,0.4516657198744448,0.3639400703577082,0.27189738586723217,0.24191772644959086 +fold1_WT_idx000081,test,CCCCCCO,MSTAGKVIKCKAAVLWEEKKPFSIEEVEVAPPKAHEVRIKMVATGICRSDDHVVSGTLVTPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFTPQCGKCRVCKHPEGNFCLKNDLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVTALSCCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGAIFGGFKSKDSVPKLVADFMAKKFALDPLITHVLPFEKINEGFDLLRSGESIRTILTF,seq_a6cdecc7fae77393,ethanol,2.677872743035932,0.8899516351890844,2.8021837571004724,2.6437844121285576,2.9974285320682523,1.256462495744218,2.019531564794567,3.43376332107344,2.5472928688358167,2.828264982600326,3.0209594403517968,3.2290560556618697,476.29140345452305,2.677872743035932,0.9433724795588879,0.7276272388912642,0.6004250464567242 +fold1_WT_idx000090,test,OC1CCCCC1,MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAVGICGTDDHVVSGTMVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLAIPQCGKCRICKNPESNYCLKNDVSNPQGTLQDGTSRFTCRRKPIHHFLGISTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAIMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSMNPMLLLTGRTWKGAILGGFKSKECVPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTILMF,seq_7d59d34e1e507c90,nad+,0.1615697780772912,1.4934859069003756,0.6341745772186165,-0.1368468776083934,-0.0807029002533589,-0.8110327121436053,-0.8168772968444556,-0.4072177000506028,1.6775930746535508,0.1349584858356658,0.4316086552930119,0.990040474672484,1.4506738352894875,0.1615697780772912,1.2220826105056792,0.963255015929465,0.7520809006929386 +fold1_MD_idx000099,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MDLSAASHRIPLSDGNSIPIIGLGTYSEPKSTPKGACATSVKVAIDTGYRHIDGAYIYQNEHEVGEAIREKIAEGKVRREDIFYCGKLWATNHVPEMVRPTLERTLRVLQLDYVDLYIIHVPMAFKPGDEIYPRDENGKWLYHKSNLCATWEAMEACKDAGLVKSLGVSNFNRRQLELILNKPGLKHKPVSNQVECHPYFTQPKLLKFCQQHDIVITAYSPLGTSRNPIWVNVSSPPLLKDALLNSLGKRYNKTAAQIVLRFNIQRGVVVIPKSFNLERIKENFQIFDFSLTEEEMKDIEALNKNVRFVELLMWRDHPEYPFHDEY,seq_239be2999c1039e6,(r)-2-butanol,-1.021522440419457,0.2865015822299215,-0.4129703850124363,-0.8300487971014671,-0.8893519771730937,-1.291940664826618,-1.2101075277414313,-1.38904248603993,-0.90976446076277,-1.4584948186745814,-1.0773818269593152,-0.746121459902927,0.09516506741240227,-1.021522440419457,0.535258425650565,0.43753708631672467,0.30832268863544976 +fold1_WT_idx000102,test,C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12,MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAAGICRSDEHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRICKNPESNYCLKNDLGNPRGTLQDGTRRFTCSGKPIHHFVGVSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSINPMLLLTGRTWKGAIFGGFKSKESVPKLVADFMAKKFSLDALITNILPFEKINEGFDLLRSGKSIRTVLTF,seq_703fd8a9f0cc228b,1-hexanol,1.0354313029756246,4.501994778056513,1.4577277230681696,0.1872998131131026,0.6012129057821327,1.633926227395413,0.3824065395551733,0.1713881291876354,1.1879508673374417,2.4595514935508933,1.5468227795196392,0.7260265512466473,10.850039093321401,1.0354313029756246,2.1217904651629746,1.9998474860305384,0.7089462678326537 +fold1_MD_idx000107,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MDSISLRVALNDGNFIPVLGFGTTVPEKVAKDEVIKATKIAIDNGFRHFDSAYLYEVEEEVGQAIRSKIEDGTVKREDIFYTSKLWSTFHRPELVRTCLEKTLKSTQLDYVDLYIIHFPMALQPGDIFFPRDEHGKLLFETVDICDTWEAMEKCKDAGLAKSIGVSNFNCRQLERILNKPGLKYKPVCNQVECHLYLNQSKMLDYCKSKDIILVSYCTLGSSRDKTWVDQKSPVLLDDPVLCAIAKKYKQTPALVALRYQLQRGVVPLIRSFNAKRIKELTQVFEFQLASEDMKALDGLNRNFRYNNAKAFDDHPNHPFTDE,seq_a08b37f426678534,nad+,0.1062771964182442,0.676020851187896,0.3195033065578723,-0.6705436715035903,0.3094477942592246,0.2018284258580847,0.1149117612181047,0.356932409300946,0.779106259111163,-0.3018270992378052,0.1498673785071965,-0.1964545998887533,1.2772537793488477,0.1062771964182442,0.822204871785552,0.7269929056090443,0.3840601077722278 +fold1_WT_idx000111,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MDLTNKNVIFVAALGGIGLDTSRELVKRNLKNFVILDRVENPTALAELKAINPKVNITFHTYDVTVPVAESKKLLKKIFDQLKTVDILINGAGILDDHQIERTIAINFTGLVNTTTAILDFWDKRKGGPGGIIANICSVTGFNAIHQVPVYSASKAAVVSFTNSLAKLAPITGVTAYSINPGITRTPLVHTFNSWLDVEPRVAELLLSHPTQTSEQCGQNFVKAIEANKNGAIWKLDLGTLEAIEWTKHWDSHI,seq_1ea15d270fb7d9a7,nad+,0.6233514049666347,0.0817017245194916,0.4278072981771101,0.5751733534323309,0.6052875751088769,0.5712929516004295,0.7519383490350128,0.7956333306423654,0.6379572361192205,0.5594062077057017,0.5956731119364956,0.7133446359088029,4.200987651539188,0.6233514049666347,0.28583513520820286,0.26721515416474745,0.10147800699758483 +fold1_MD_idx000119,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MDSISLRVALNDGNFIPVLGFGTTVPEKVAKDEVIKATKIAIDNGFRHFDSAYLYEVEEEVGQAIRSKIEDGTVKREDIFYTSKLWSTFHRPELVRTCLEKTLKSTQLDYVDLYIIHFPMALQPGDIFFPRDEHGKLLFETVDICDTWEAMEKCKDAGLAKSIGVSNFNCRQLERILNKPGLKYKPVCNQVECHLYLNQSKMLDYCKSKDIILVSYATLGSSRDKTWVDQKSPVLLDDPVLCAIAKKYKQTPALVALRYQLQRGVVPLIRSFNAKRIKELTQVFEFQLASEDMKALDGLNRNFRYNNAKYFDDHPNHPFTDE,seq_d25c4854cd21247c,nad+,0.0738010296121904,0.5564492439423275,-0.4268051746195597,-0.5222244548318457,0.5463033587418249,0.368499344093067,0.3142029592724982,0.5094069562175544,0.6009617231080125,-0.210978339162727,-0.2859756872190958,-0.1553803894778248,1.1852256170893365,0.0738010296121904,0.7459552559921591,0.6212911746078035,0.4128516928592923 +fold1_MD_idx000120,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MDSISLRVALNDGNFIPVLGFGTTVPEKVAKDEVIKATKIAIDNGFRHFDSAYLYEVEEEVGQAIRSKIEDGTVKREDIFYTSKLWSTFHRPELVRTCLEKTLKSTQLDYVDLYIIHFPMALQPGDIFFPRDEHGKLLFETVDICDTWEAMEKCKDAGLAKSIGVSNFNCRQLERILNKPGLKYKPVCNQVECHLYLNQSKMLDYCKSKDIILVSYCTLGSSRDKTWVDQKSPVLLDDPVLAAIAKKYKQTPALVALRYQLQRGVVPLIRSFNAKRIKELTQVFEFQLASEDMKALDGLNRNFRYNNAKYFDDHPNHPFTDE,seq_8c81e058b5ffafdd,nad+,0.1734815460645768,0.6684886092537612,0.5625892556197281,-0.5899154752605994,0.3548985308236463,0.2984385237925012,0.1575709934805937,0.3257320997996556,0.8046794003937359,-0.2310243178408481,0.2089982962974625,-0.1571518464601075,1.4910133983282214,0.1734815460645768,0.8176115271042607,0.721535232698513,0.384545858420636 +fold1_MD_idx000127,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MAGRWNLEGCTALVTGGSRGIGYGIVEELASLGASVYTCSRNQKELNDCLTQWRSKGFKVEASVCDLSSRSERQELMNTVANHFHGKLNILVNNAGIVIHKEAKDYTVEDYSLIMSINFEAAYHLSVLAHPFLKASERGNVVFISSVSGALAVPYEAVYGATKGAMDQLTRCLAFEWAKDNIRVNGVGPGVIATSLVEMTIQDPEQKENLNKLIDRCALRRMGEPKELAAMVAFLCFPAASYVTGQIIYVDGGLMANCGF,seq_fe6dbf098df2bafa,nad+,1.33188604158341,0.3407686667408409,1.565041604403952,0.9927461897226464,1.615729979611486,0.976230552821444,1.6143142860128217,1.498289771459545,1.2239274768028074,1.2220543731394913,1.0125121147622351,1.5980140670976692,21.472669596026783,1.33188604158341,0.5837539436619172,0.5222311089167495,0.26085117523297274 +fold1_MD_idx000131,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MAGRWNLEGCTALVTGGSRGIGYGIVEELASLGASVYTCSRNQKELNDCLTQWRSKGFKVEASVCDLSSRSERQELMNTVANHFHGKLNILVNNAGIVIYKEAKDYTVEDYSLIMSINFEAAYHLSVLAHPFLKASERGNVVFISSVAGALAVPYVAVYGATKGAMDQLTRCLAFEWAKDNIRVNGVGPGVIATSLVEMTIQDPEQKENLNKLIDRCALRRMGEPKELAAMVAFLCFPAASYVTGQIIYVDGGLMANCGF,seq_f90e4c1d17089b81,nad+,1.2183834705749907,0.3912756195933744,0.6838575752488214,0.874233678085197,1.6160970812745932,0.9241167122085812,1.5055226986462569,1.4322707494210638,1.1838445204491423,0.9534714401038128,1.441997352155936,1.5684228981565016,16.53421081093251,1.2183834705749907,0.6255202791224074,0.5377482074412295,0.3195347946423344 +fold1_MD_idx000142,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,AASSTNARLTNPPRLLSKPRLSPTSVANLRFPAADFSTRFFADSSSPRLRSVPFPVVFSDQRRRRSMEPSNVYVASNSTEMEIGSHDIVKNPSLICAPVMADSIDKMVIETSKAHELGADLVEIRLDWLKDFNPLEDLKTIIKKSPLPTLFTYRPKWEGGQYEGDENERRDVLRLAMELGADYIDVELQVASEFIKSIDGKKPGKFKVIVSSHNYQNTPSVEDLDGLVARIQQTGADIVKIATTAVDIADVARMFHITSKAQVPTIGLVMGERGLMSRILCSKFGGYLTFGTLDSSKVSAPGQPTIKDLLDLYNFRRIGPDTKVYGIIGKPVSHSKSPIVHNQAFKSVDFNGVYVHLLVDNLVSFLQAYSSSDFAGFSCTIPHKEAALQCCDEVDPLAKSIGAVNTILRRKSDGKLLGYNTDCIGSISAIEDGLRSSGDPSSVPSSSSPLASKTVVVIGAGGAGKALAYGAKEKGAKVVIANRTYERALELAEAIGGKALSLTDLDNYHPEDGMVLANTTSMGMQPNVEETPISKDALKHYALVFDAVATPRITRLLREAEESGAITVSGSEMFVRQAYEQFEIFTGLPAPKELYWQIMSKY,seq_ad00cfb11102b722,nad+,2.290906187995422,0.2920545000063255,2.713136689419648,2.2045625391145163,2.1704945897591097,2.500956005945885,2.6546741333676858,2.438688561998006,2.7198439779475887,2.3800847747453906,1.2821018515844214,1.8445187560719656,195.3917344260433,2.290906187995422,0.5404206694847316,0.3336369545398951,0.4251363105777598 +fold1_WT_idx000145,test,CCCCCCO,MANEVIKCKAAVAWEAGKPLSIEEIEVAPPKAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKTILHYMGTSTFSEYTVVADISVAKIDPLAPLDKVCLLGCGISTGYGAAVNTAKLEPGSVCAVFGLGGVGLAVIMGCKVAGASRIIGVDINKDKFARAKEFGATECINPQDFSKPIQEVLIEMTDGGVDYSFECIGNVKVMRAALEACHKGWGVSVVVGVAASGEEIATRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTHNLSFDEINKAFELMHSGKSIRTVVKI,seq_d564911abb9c94b6,nad+,2.556396005440817,0.5552309729072,2.6233304543060134,1.982070486114162,2.8137840105209166,1.6637405316877538,1.814862292565144,3.3741006976502907,2.660515336476408,2.8852386435299047,3.109481565583995,2.636836035973585,360.0775172327884,2.556396005440817,0.7451382240277303,0.5200991794295196,0.533598928469633 +fold1_MD_idx000145,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MKQLTILGSTGSIGCSTLDVVRHNPEHFRVVALVAGKNVTRMVEQCLEFSPRYAVMDDEASAKLLKTMLQQQGSRTEVLSGQQAACDMAALEDVDQVMAAIVGAAGLLPTLAAIRAGKTILLANKESLVTCGRLFMDAVKQSKAQLLPVDSEHNAIFQSLPQPIQHNLGYADLEQNGVVSILLTGSGGPFRETPLRDLATMTPDQACRQPNWSMGRKISVDSATMMNKGLEYIEARWLFNASASQMEVLIHPQSVIHSMVRYQDGSVLAQLGEPDMRTPIAHTMAWPNRVNSGVKPLDFCKLSALTFAAPDYDRYPCLKLAMEAFEQGQAATTALNAANEITVAAFLAQQIRFTDIAALNLSVLEKMDMREPQCVDDVLSVDANAREVARKEVMRLAS,seq_122f11b6c69f8c75,nad+,1.3208972841404805,0.7338959113055901,0.3462374777142688,1.389527822753399,1.264462721103636,1.2430203189290527,1.327893233826476,0.4447936321892407,1.853706840260402,1.490236460076642,1.561610382438214,2.287483952113472,20.936172316767337,1.3208972841404805,0.8566772503723851,0.6559448626278082,0.5510283554389701 +fold1_MD_idx000149,test,O=C([O-])C(=O)CO,MKIIAYAVRDDERPFFDTWMKENPDVEVKLVPELLTEDNVDLAKGFDGADVYQQKDYTAEVLNKLADEGVKNISLRNVGVDNLDVPTVKARGLNISNVPAYSPNAIAELSVTQLMQLLRQTPLFNKKLAKQDFRWAPDIAKELNTMTVGVIGTGRIGRAAIDIFKGFGAKVIGYDVYRNAELEKEGMYVDTLDELYAQADVITLHVPALKDNYHMLNADAFSKMKDGAYILNFAKGTLIDSEDLIKALDSGKVAGAALDTYEYETKIFNKDLEGQTIDDKVFMNLFNRDNVLITPHTAFYTETAVHNMVHVSMNSNKQFIETGKADTQVKFD,seq_76d8a203902f6b73,nad+,1.8129339172757837,0.2098373425691946,1.9332215975658456,1.8287930597135564,2.0102962377749263,1.7783164318484113,2.145959547530637,2.0288559072540564,1.3884400938618862,1.926315690229661,2.001243616188807,1.0878969907900455,65.0030773422915,1.8129339172757837,0.4580800613093683,0.336420070034959,0.3109001110435117 +fold1_MD_idx000156,test,O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1,MDVTAKYELIGLMAYPIRHSLSPEMQNKALEKAGLPFTYMAFEVDNDSFPGAIEGLKALKMRGTGVAMPNKQLACEYVDELTPAAKLVGAINTIVNDDGYLRGYNTDGTGHIRAIKESGFDIKGKTMVLLGAGGASTAIGAQGAIEGLKEIKLFNRRDEFFDKALAFAQRVNENTDCVVTVTDLADQQAFAEALASADILTNGTKVGMKPLENESLVNDISLLHPGLLVTECVYNPHMTKLLQQAQQAGCKTIDGYGMLLWQGAEQFTLWTGKDFPLEYVKQVMGFGA,seq_de223695bc42246f,nad+,0.3170000873361928,0.6161236545316231,-0.6150896384013259,0.4904843623361815,0.3605825893569933,0.6104538024829259,0.9125363567227008,0.054828527409347,-0.2146079810195243,-0.0015937350861303,0.8863173872890758,0.6860892022716842,2.0749139347180177,0.3170000873361928,0.7849354460919847,0.6250182779405222,0.4748429285267784 +fold1_MD_idx000159,test,O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1,MDVTAKYELIGLMAYPIRHSLSPEMQNKALEKAGLPFTYMAFEVDNDSFPGAIEGLKALKMRGTGVSMPNKQLACEYVDELTPAAKLVGAINTIVNDDGYLRGYNTDGTGHIRAIKESGFDIKGKTMVLLGAGGASTAIGAQGAIEGLKEIKLFNRRDEFFDKALAFAQRVNENTDCVVTVTDLADQQAFAEALASADILTNGTKVGMKPLENESLVNDISLLHPGLLVTECVYNPHMTKLLQQAQQAGCKTIDGYGMLLWAGAEQFTLWTGKDFPLEYVKQVMGFGA,seq_dc2ba9c6964801cc,nad+,0.3457156091577517,0.6192966175725492,-0.627924670241569,0.5476064900789823,0.3571425155765663,0.5869225958236055,0.9112671904947148,0.1987833021465276,-0.2110574087433746,0.0675515688749873,0.9744795345798196,0.6523849729872568,2.2167443445991806,0.3457156091577517,0.7869540123619354,0.6267152604063131,0.47594600528462927 +fold1_WT_idx000160,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MLYANPNTESSPVGFRKKYDNFI,seq_0dc3eafd5449ed76,nad+,4.020580590910017,0.2443509268112045,3.149561388992012,4.752159761849651,3.8805130159995023,4.40601641108495,3.403307111028269,3.809446470416536,4.497692169352588,3.994460934610211,3.876201088201519,4.436447557564934,10485.293484233289,4.020580590910017,0.4943186490627321,0.1156435914117311,0.48060117205079833 +fold1_WT_idx000161,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MSIPETQKGVIFYESHGKLEYKDIPVPKPKANELLINVKYSGVCHTDLHAWHGDWPLPVKLPLVGGHEGAGVVVGMGENVKGWKIGDYAGIKWLNGSCMACEYCELGNESNCPHADLSGYTHDGSFQQYATADAVQAAHIPQGTDLAQVAPILCAGITVYKALKSANLMAGHWVAISGAAGGLGSLAVQYAKAMGYRVLGIDGGEGKEELFRSIGGEVFIDFTKEKDIVGAVLKATDGGAHGVINVSVSEAAIEASTRYVRANGTTVLVGMPAGAKCCSDVFNQVVKSISIVGSYVGNRADTREALDFFARGLVKSPIKVVGLSTLPEIYEKMEKGQIVGRYVVDTSK,seq_b9dd1320f0f007db,nad+,2.311415051933685,0.4125390844689347,3.015226249273997,2.1370584013801484,2.4567772950439704,2.589966771240627,1.9350959941908576,2.5133027955579537,1.950810551186962,1.8768226083808983,2.367319562836738,2.2717702902446955,204.8401343157238,2.311415051933685,0.642292055430343,0.5472605637059716,0.336221593418919 +fold1_WT_idx000171,test,CCC(=O)C(C)=O,MELFLAGRRVLVTGAGKGIGRGTVQALHATGARVVAVSRTQADLDSLVRECPGIEPVCVDLGDWEATERALGSVGPVDLLVNNAAVALLQPFLEVTKEAFDRSFEVNLRAVIQVSQIVARGLIARGVPGAIVNVSSQCSQRAVTNHSVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTSMGQATWSDPHKAKTMLNRIPLGKFAEVEHVVNAILFLLSDRSGMTTGSTLPVEGGFWAC,seq_09a3ef8dc8ddb065,nad+,0.3122824959141319,0.0664206886308388,0.1597025900245429,0.5805832294921556,0.3846865780476968,0.248076074390983,0.0892244912012009,0.3435511508733864,0.3422110955339454,-0.0616568782593019,0.7459309257543947,0.2905157020823148,2.0524968341246534,0.3122824959141319,0.2577221151372905,0.1340120988626232,0.22013960568074367 +fold1_WT_idx000173,test,CCCC(=O)C(C)=O,MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAHVVAVSRTQADLDSLVSECPGVETVCVDLADWEATEQALSSVGPVDLLVNNAAVALLQPFLEVTKEAFDMSFNVNLRAVIQVSQIVARGMIARGAPGAIVNVSSQASQRALANHSVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTSMGRTNWSDPHKAKVMLDRIPLGKFAEVENVVDAILFLLSHRSNMTTGSTLPVDGGFLVT,seq_effc248fbabec511,nad+,1.4458444453053736,0.0441714960290058,1.3055878543136734,1.8779844836527544,1.3796272669411025,1.4461865977806752,1.4993809814017778,1.419199205049022,1.1946973674152828,1.4552950156369115,1.5176751461695384,1.362810534692996,27.915437927983312,1.4458444453053736,0.2101701597016232,0.12333638028402759,0.17017530175510057 +fold1_MD_idx000179,test,O=C([O-])C[C@H](O)C(=O)[O-],MLSRLRVVSTTCTLACRHLHIKEKGKPLMLNPRTNKGMAFTLQERQMLGLQGLLPPKIETQDIQALRFHRNLKKMTSPLEKYIYIMGIQERNEKLFYRILQDDIESLMPIVYTPTVGLACSQYGHIFRRPKGLFISISDRGHVRSIVDNWPENHVKAVVVTDGERILGLGDLGVYGMGIPVGKLCLYTACAGIRPDRCLPVCIDVGTDNIALLKDPFYMGLYQKRDRTQQYDDLIDEFMKAITDRYGRNTLIQFEDFGAHNAFRFLRKYREKYCTFNDDIQGTAAVALAGLLAAQKVISKPISEHKILFLGAGEAALGIANLIVMSMVENGLSEQEAQKKIWMFDKYGLLVKGRKAKIDSYQEPFTHSAPESIPDTFEDAVNILKPSTIIGVAGAGRLFTPDVIRAMASINERPVIFALSNPTAQAECTAEEAYTLTEGRCLFASGSPFGPVKLTDGRVFTPGQGNNVYIFPGVALAVILCNTRHISDSVFLEAAKALTSQLTDEELAQGRLYPPLANIQEVSINIAIKVTEYLYANKMAFRYPEPEDKAKYVKERTWRSEYDSLLPDVYEWPESASSPPVITE,seq_8222507c344135ee,nad+,1.3852616306781431,0.3028802319940826,1.7963136629897272,1.0339444218897298,1.6702418414716431,1.257343151847167,0.5022370857781764,1.855719185952532,1.8853966352222675,0.9975388444089456,1.4426368211732614,1.4112446560479843,24.280723906968394,1.3852616306781431,0.5503455568950135,0.3511900109124905,0.42372846049016744 +fold1_MD_idx000192,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MLSRLRVVSTTCTLACRHLHIKEKGKPLMLNPRTNKGMAFTLQERQMLGLQGLLPPKIETQDIQALRFHRNLKKMTSPLEKYIYIMGIQERNEKLFYRILQDDIESLMPIVYTPTVGLACSQYGHIFRRPKGLFISISDRGHVRSIVDNWPENHVKAVVVTDGERILGLGDLGVYGMGIPVGKLCLYTACAGIRPDRCLPVCIDVGTDNIALLKDPFYMGLYQKRDRTQQYDDLIDEFMKAITDRYGRNTLIQFEDFGNHNAFRFLRKYREKYCTFNDDIQGTAAVALAGLLAAQKVISKPISEHKILFLGAGEAALGIANLIVMSMVENGLSEQEAQKKIWMFDKYGLLVKGRKAKIDSYQEPFTHSAPESIPDTFEDAVNILKPSTIIGVAGAGRLFTPDVIRAMASINERPVIFALSNPTAQAECTAEEAYTLTEGRCLFASGSPFGPVKLTDGRVFTPGQGNNVYIFPGVALAVILCNTRHISDSVFLEAAKALTSQLTDEELAQGRLYPPLANIQEVSINIAIKVTEYLYANKMAFAYPEPEDKAKYVKERTWRSEYDSLLPDVYEWPESASSPPVITE,seq_e88d3d1161169a74,nad+,1.9239811882121531,0.1559235177573388,1.91533377087574,1.9964630395052756,1.728972885992735,2.0031064756171464,1.995929046324776,2.0916154723151994,1.9694437205655877,1.445789409893485,2.001544577888228,2.0916134831433597,83.9423625474485,1.9239811882121531,0.3948715205700948,0.348064519884354,0.18647951028199564 +fold1_WT_idx000202,test,O=C(CO)CO,MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT,seq_6365954640599005,nad+,0.9289607077308836,0.1191376616353167,0.864424599312901,0.7275886727573976,1.0741215158007318,1.120742444861766,0.947090546702118,1.2736540376963126,0.8513773725666056,0.3901049329524901,1.069136153876252,0.971366800782263,8.491036499330606,0.9289607077308836,0.3451632391134906,0.2553105521862907,0.23228039860833724 +fold1_MD_idx000215,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MLSTRTAAVAASASPASPWKLGGRSEGGASCDGCRTYRNTLRRRAAPAKVRALPPRRVDAVAMVSNAETETEKEQEEAAAASEELPVMPWATSVASGYTLLRDPHHNKGLAFTEEERDGHYLRGLLPPAVLSQELQIKKFMNTLRQYQTPLQRYIAMMNLQETDERLFYKLLIDNVVELLPFVYTPTVGEACQKYGSIFGRPQGLYVSLKDKGKVLEVLRNWPHRNIQVICVTDGELILGLGDLGCQGMGIPVGKLALYTALGGVDPSVCLPITIDVGTNNEFLLNDEFYIGLRQKRATGEEYDELIEEFMSAVKQFYGEKVLIQFEDFANHNAFDLLEKYSKSHLVFNDDIQGTASVVLAGLLAALKMVGGTLAEQTYLFLGAGEAGTGIAELIALEISKQTNAPIEECRKKVWLVDSKGLIVDSRKGSLQPFKKPWAHEHEPLKTLYDAVQSIKPTVLIGTSGVGRTFTKEIIEAMSSFNERPIIFSLSNPTSHSECTAEQAYTWSQGRSIFASGSPFAPVEYEGKTFVPGQSNNAYIFPGLGLGLVISGAVRVHEDMLLAASKALADQATQDNFEKGSIFPPFTSIRKISAHIAAAVAGKAYELGLATRLPPPSDLVKYAENCMYTPVYRNYR,seq_fad66fae62cadc49,all-trans-retinal,1.8863470167711447,0.2105520040422415,1.9754964720995132,2.0657801084547933,1.908014414172572,1.6784950148951896,1.9797042667516624,2.0190897697288603,1.5164638897067495,1.890476383350564,1.80630139425792,2.0236484542936197,76.97452485176161,1.8863470167711447,0.45885946001171374,0.42816801252319814,0.16499744572015634 +fold1_WT_idx000219,test,O=C[C@@H](O)[C@H](O)CO,MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT,seq_6365954640599005,9-cis-retinal,1.434966380613229,0.0417097612977777,1.4893374538634674,1.3162543904723318,1.41645673383295,1.5376763684812549,1.4008373587093992,1.5225722385936096,1.3671668956169591,1.493823732573243,1.2598874269540117,1.5456512070350623,27.22490547846567,1.434966380613229,0.20422967780853424,0.18148074520121088,0.09367230337186591 +fold1_WT_idx000229,test,O=C(CO)[C@H](O)[C@H](O)CO,MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT,seq_6365954640599005,nadh,1.331425192427131,0.0468351039437737,1.3330895474246078,1.2009113413268566,1.310302315898167,1.3939623829953296,1.3053617849340358,1.5203101026476478,1.3075451248104777,1.282128481622432,1.2010758209733925,1.4595650216383624,21.449896078120887,1.331425192427131,0.21641419533795306,0.19343973728289737,0.09703696194593758 +fold1_MD_idx000231,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPDIAGQDKANPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTKDFESLMDGAKLLKCSEFGDAIIENM,seq_f3b15b11d66aaa0a,nadh,0.7941388844873155,0.821016311178777,0.7266828536306704,1.2467532733983,0.6215214551431589,0.3493601293982973,0.1883866966065831,0.8402184044865838,1.5355756538301248,1.22555355018822,0.543946389028382,0.6633904391628359,6.22499324486176,0.7941388844873155,0.906099504016406,0.8116976358230897,0.40269499522341196 +fold1_MD_idx000234,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPDIAGQDKANPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTGDFEGLMDGAKLLKCSEFGDAIIENM,seq_ed43dc833fd00fd3,ethanol,0.941414728623927,0.856601324322229,1.408350013186138,1.5273393386379244,0.7320070212488308,0.4207526007872793,0.2152880079268518,0.94945087003496,1.5872228098646306,1.233461701756085,0.6072048881163413,0.733070034680229,8.738054087734191,0.941414728623927,0.9255275924153904,0.8065326131028083,0.45398950243787 +fold1_MD_idx000235,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MAKIKVEGTVVELDGDEMTRVIWKDIKDRLILPYLDVNLDYYDLGIEHRDETDDQVTIDAAHAIQKHHVGVKCATITPDEARVKEFGLKKMWKSPNGTIRNILGGTIFREPIVMSNVPRLVPGWTKPIVVARHAFGDQYKATDFKVPGAGQLTVTFTPDDGSEPIQHVVYNYGEDGGVAQVQYNVNDSIRGFARACFNYGLMRHYPVYLSTKNTILKAYDGQFKDIFAEVFETEYKDRYAEAGLTYEHRLIDDMVASSLKWHGGYIWACKNYDGDVQSDSVAQGFGSLGLMTSVLMTPDGQTVEAEAAHGTVTDHYRRWQKGEKTSTNPIASIFAWTGGLKHRADLDGTPEVRHFAKTLEKVIVDTVEGGQMTKDLAMLIGPDEPWLDTDGFMNALDENLAKALAE,seq_4c181fed363fe0e5,nad+,1.094965075927977,0.1168778220001574,1.067213992262427,1.061745584821205,1.112351160750891,1.0417178940916898,1.3997581832567991,0.9756507247704332,1.1564653603235635,1.167379138109634,1.0041982715975633,0.9631704492955644,12.444145373467272,1.094965075927977,0.34187398555631193,0.31968699598534944,0.12115298839905089 +fold1_WT_idx000237,test,O=C(CO)[C@H](O)[C@@H](O)CO,MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAQVVAVSRTREDLDSLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVATLQPFLEVTKEACDTSFNVNFRAVVQVSQIVARGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTPMGRANWSDPHKAKVMLDRIPLGKFAEVENVVDTILFLLSNRSSMTTGSALPVDGGFLAT,seq_58e775d6beada24f,ethanol,1.2657103806543324,0.0550580029880936,1.049316741870729,1.1873726648127938,1.1888160576293327,1.3310684742410297,1.3204662629267532,1.4127672179037631,1.1878338543039422,1.320163138002956,1.2651211369827395,1.3941782578692865,18.437854380313265,1.2657103806543324,0.23464441819078843,0.20911109226728467,0.1064450754092305 +fold1_MD_idx000237,test,O=C(O)CC(C(=O)O)C(O)C(=O)O,MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHMGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM,seq_5401ee499b00d3a3,ethanol,1.1554413312413438,0.8408666193909045,1.084661416307114,1.308951344978253,0.9924225763288952,1.2108456881957883,1.3141638703268828,1.2621382743497804,0.5532377112353242,1.4317081121660655,1.487911167924754,0.9083731506005822,14.303467424996958,1.1554413312413438,0.9169877967513551,0.8776854688069049,0.26558395515563077 +fold1_MD_idx000240,test,O=C(O)CC[C@@H](O)C(=O)O,MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIFAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM,seq_53994fd00eeceaa0,ethanol,1.302226766195707,0.5386176867092436,1.4313322581468615,1.0318263517142938,1.1697572925031747,1.4245305834151032,1.0477109269572764,1.464091083784942,1.2916130270090007,1.825139149960309,1.6564299273406824,0.6798370611254265,20.055189326472366,1.302226766195707,0.7339057750891756,0.6623087394179257,0.3161721372921433 +fold1_WT_idx000242,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT,seq_6365954640599005,ethanol,1.2241272381416262,0.0395773694217034,1.2217800166134327,1.2671814217162176,1.2473240165285469,1.1746216506181508,1.287481318179739,1.237349214877315,1.0811114034855445,1.1695767254293814,1.334712860834092,1.2201337531338423,16.75433667067776,1.2241272381416262,0.19894061782779152,0.18736666003498958,0.06686631535411564 +fold1_WT_idx000244,test,OC[C@@H](O)C(O)[C@@H](O)CO,MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVALLQPFLEVTKEACDTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT,seq_2c0bb0df4a8502ca,ethanol,1.11191953159652,0.0627202397955164,1.0747931223756004,1.074175770462673,1.103146914541253,1.3736564444223436,1.1589903155989107,1.0278944178994076,0.9030765330124084,1.1032537579337192,1.113748529103977,1.186459510614906,12.939560681392363,1.11191953159652,0.2504400922286933,0.22300007623547366,0.11397897084326276 +fold1_MD_idx000246,test,O=C(O)CCC(=O)C(=O)O,MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFCENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM,seq_86436b762f48776d,ethanol,1.1395672255692109,0.6195840320624757,1.4049246095480323,1.002178842588834,1.1714209488040428,0.8640115229156373,0.9659965434309492,1.1654114990546125,0.974567490164047,1.3507702764615013,1.4380858943786796,1.0583046283457738,13.790093968897132,1.1395672255692109,0.7871366031779209,0.7636269541975776,0.19093953725042473 +fold1_MD_idx000250,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGRQAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL,seq_7a7e9cf353d6da98,ethanol,1.1307587527591,0.4062448312620181,1.310976570558048,0.7243887666120257,1.2912262822739715,1.2993594837709062,1.4035041916662478,1.5017809172269687,0.8268208472822586,1.3930477120539135,0.6175633512862501,0.9389194048604126,13.513217058625814,1.1307587527591,0.6373733844945348,0.5601128569833688,0.30416840517046867 +fold1_MD_idx000257,test,O=C(O)CCC(=O)C(=O)O,MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIQNILGGTVFREAIICKNIPRLVSGWVKPIIIGRHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL,seq_209d86de19e3d71e,ethanol,1.6028075224256342,0.808128370697883,1.5182607583592906,1.9038292960794008,1.694782005817605,1.5862547296593057,1.8996760047356736,1.1460726212363836,1.3091185597360693,1.2015124193276665,2.1399737316291327,1.628595097675812,40.068909446797846,1.6028075224256342,0.8989596045973829,0.8450767406118012,0.30655125701066316 +fold1_MD_idx000260,test,O=C(O)CCC(=O)C(=O)O,MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGGHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL,seq_b22697578753dec2,ethanol,1.6205313729783255,0.7652999430197696,1.521038786022006,1.872888722691144,1.720068159332934,1.5860144377010104,1.9169027301646917,1.1722901174396143,1.2884794100152033,1.2177963767630255,2.0594708532120745,1.850364136441552,41.737974845200625,1.6205313729783255,0.8748142334346015,0.8222904765619622,0.2985604045671003 +fold1_WT_idx000266,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MWLYLAVFVGLYYLLHWYRERQVLSHLRDKYVFITGCDSGFGKLLARQLDARGLRVLAACLTEKGAEQLRGQTSDRLETVTLDVTKTESVAAAAQWVKECVRDKGLWGLVNNAGISLPTAPNELLTKQDFVTILDVNLLGVIDVTLSLLPLVRRARGRVVNVSSVMGRVSLFGGGYCISKYGVEAFSDSLRRELSYFGVKVAMIEPGYFKTAVTSKERFLKSFLEIWDRSSPEVKEAYGEKFVADYKKSAEQMEQKCTQDLSLVTNCMEHALIACHPRTRYSAGWDAKLLYLPMSYMPTFLVDAIMYWVSPSPAKAL,seq_91b6708f1d46e28c,ethanol,-0.4697866676389484,0.7654226907063268,-0.5904357431554016,-0.7451155357033422,-0.1441327167660545,-0.5537979826996519,-0.7077499372712664,-0.3877923429866216,0.4101863686186625,-1.1814320243276,-0.2698993993238529,-0.5276973627743563,0.3390106426682718,-0.4697866676389484,0.8748843870514131,0.7786723644397258,0.3988634347294494 +fold1_WT_idx000272,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEATKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAVEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY,seq_66391f85e632a78f,ethanol,-0.8223410446506423,3.441929097294966,-1.3165349843759286,-1.058629705104647,-0.8268599557244561,-1.5906846365629494,-0.2413473240227054,-0.9108529355937228,-0.5153719567595704,-0.79692809137636,-0.4933672405704127,-0.4728336164156689,0.15054244156875132,-0.8223410446506423,1.855243675988404,1.8126835242952548,0.39510446472230604 +fold1_WT_idx000277,test,OCC1(O)OC[C@@H](O)[C@@H](O)[C@H]1O,MSPSAVDDAPKATGAAISVKPNIGVFTNPKHDLWISEAEPSADAVKSGADLKPGEVTIAVRSTGICGSDVHFWHAGCIGPMIVEGDHILGHESAGEVIAVHPTVSSLQIGDRVAIEPNIICNACEPCLTGRYNGCEKVEFLSTPPVPGLLRRYVNHPAVWCHKIGNMSWENGALLEPLSVALAGMQRAKVQLGDPVLVCGAGPIGLVSMLCAAAAGACPLVITDISESRLAFAKEICPRVTTHRIEIGKSAEETAKSIVSSFGGVEPAVTLECTGVESSIAAAIWASKFGGKVFVIGVGKNEISIPFMRASVREVDIQLQYRYSNTWPRAIRLIESGVIDLSKFVTHRFPLEDAVKAFETSADPKSGAIKVMIQSLD,seq_fa688afcf09e58e4,1-octanol,-0.1943802815479425,1.4975942450444235,-0.505599254967302,0.2693860723149536,-0.4176984475593873,-0.2445277114193954,-0.0376766160570585,0.2906683212917536,-1.4844779780027135,0.0982674653038951,0.0126030837959077,0.0752522498199204,0.6391749092498766,-0.1943802815479425,1.2237623319274145,1.1174190543626876,0.49896783663039884 +fold1_WT_idx000280,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MNILLFGKTGQVGWELQRSLAPVGNLIALDVHSKEFCGDFSNPKGVAETVRKLRPDVIVNAAAHTAVDKAESEPELAQLLNATSVEAIAKAANETGAWVVHYSTDYVFPGTGDIPWQETDATSPLNVYGKTKLAGEKALQDNCPKHLIFRTSWVYAGKGNNFAKTMLRLAKERQTLSVINDQYGAPTGAELLADCTAHAIRVALNKPEVAGLYHLVAGGTTTWHDYAALVFDEARKAGITLALTELNAVPTSAYPTPASRPGNSRLNTEKFQRNFDLILPQWELGVKRMLTEMFTTTTI,seq_5a44bd00b077db95,1-octanol,1.2792932379181985,0.2943107903569864,0.9255085481774872,1.6522827029710672,1.948971661279297,1.5667099228263208,1.41537159086483,0.8229192234732872,1.7193773199528355,1.3946282582688336,1.1360749814059616,0.2110881699620637,19.023623314263297,1.2792932379181985,0.5425041846446775,0.2350322005107316,0.48894851986693816 +fold1_MD_idx000285,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRLLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM,seq_42f2405494cc6b4f,1-octanol,0.740840750635958,0.8640661825281488,0.8745695000211173,1.1326175396689049,0.4613879998902616,0.2602491098428103,0.1931710527166115,0.7290775181504849,1.4023453001521522,1.2310567432719974,0.5131032353309981,0.610829507314242,5.506057603943716,0.740840750635958,0.9295516029399061,0.8434144574260715,0.3907918058670553 +fold1_MD_idx000290,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRNLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM,seq_c5971b7664e9d317,1-octanol,0.7501268108617666,0.8560176174133697,0.8811041843787881,1.1464965386201764,0.4745526375044244,0.3017979366548085,0.2011165012564801,0.7701404275788963,1.3977748794735363,1.2116938462037985,0.5020391134507813,0.6145520434959764,5.625055487832962,0.7501268108617666,0.9252122012886393,0.8423027483783244,0.3828102630386113 +fold1_MD_idx000296,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MQFNVAIMTKRTFGVIGLAVMGENLALNVESRGFPIAVFNRTPNKTEKFMAERAVGKDIKAAYTVEEFVQLLERPRKILVMVKAGGPVDAVINELKPLLEEGDMIIDGGNSLYEDTERRTKDLEATGLGFVGMGVSGGEEGALLGPSLMPGGTPAAYKELEPILTKIAAQVEDPDNPACVTFIGPGGAGHYVKMVHNGIEYGDMQLIAEAYDILKNGLGLSNEQLHEVFGQWNQTDELNSFLIEISTDIFAKKDPETGGHLIDYILDAAGQKGTGRWTVMSGLELGVPIPTIYAAVNARVMSSLKEERVAASGQLSGPSKTFSGDVEAWIPKVRDALYCSKMCSYAQGMALIAKASQEFGYDVNLPEIARIWKGGCIIRAGFLDKIKKAFKDNPQLPNLLLAPEFKQSILDRQGPWREVLMLANEMGIAVPAFSSSLDYFDSYRRAVLPQNLTQAQRDYFGAHTYERTDKPRGEFFHTEWLD,seq_a05fbc3fb04e57f9,4-oxoretinal,1.4677166242180513,0.2170552931981797,1.018765300223709,1.497990052992524,1.5861928664150755,1.55687127998755,1.6229999551237215,1.468104387160416,1.5673022484710335,1.4969477269482638,1.3458890725475037,1.516103352310715,29.357334700329293,1.4677166242180513,0.4658919329610459,0.4352040834622031,0.1662910067802931 +fold1_MD_idx000307,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MKSHIGLIGLAVMGQNLALNIARKGYKVSVYDIIAQRTEEFVKNRVTNEEIEPHYDIESFVKSLERPRKIILMVKAGKPVDDTISQLLPHLEPGDLIIDGGNSHYMDTERRFKELSEKGILFLGMGVSGGEYGALHGPSLMPGGSREAYNLVEEILLEIAAKTEDGPCCTYVGERSAGHFVKMVHNGIEYAIMQAIAEVYHIMRDVLSLSSEEMSSIFEEWNRGELSSFLVEITYKILRKKDEETGKPMVDVILDKAEQKGTGKWTSQAALDLGIPTPSINLAVVERVISHFKDIRTRLSKLYNKRRSATQGSEEFLRDLRNSLFFAMFMAFSQGMWLIAEASKEFGYGVSLSEVLRIWKGGCIIRAKLIDTLRRYISNENAYLLENEEVMNLLKGKIDSLKNILKASIENEIPVPVLSSSYNYFMSLTEERLPANLIQAQRDFFGAHTFERVDREGVFHINWEEGEIG,seq_1fd20748ef3aae2f,indole-3-ethanol,1.7927522994563447,0.2504832380435209,1.7707691657816529,1.7254009301193034,1.9057752034320683,1.963530608894842,2.3272317827413604,1.3333840940448445,1.4881149088504857,1.5630299549219666,1.8199405488145608,2.03034579696236,62.05150215612618,1.7927522994563447,0.5004830047499325,0.4193351732242688,0.27320550971840485 +fold1_WT_idx000319,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAHVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY,seq_d446e9e7dd34dcb0,nad+,-1.341751019583891,3.065575923005234,-1.6106507499916871,-1.3217203575289398,-0.896899690803516,-1.604966890375524,-1.9865731967071567,-1.3404979407831623,-1.8453044007057875,-1.1723446916928697,-0.8236032835876949,-0.8149489936625741,0.04552489789505276,-1.341751019583891,1.750878614583328,1.7050459367871664,0.39798778429847304 +fold1_MD_idx000322,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKESIAEKDADWRKATENGFKVGTYEELIPQADLVINLTPDKVHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG,seq_51afe312fa5e9e51,nad+,-0.0680566631989331,1.035398586621683,-0.5069319006416381,-0.4192683019756663,-0.1940958399206543,0.5698103720986389,0.3210461579664208,0.3553466415099454,-0.3474881409950311,0.3041034862761823,-0.4227231950863029,-0.3403659112212257,0.854955158037279,-0.0680566631989331,1.0175453732496076,0.9417041669897627,0.385476132199907 +fold1_MD_idx000329,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKEAIAEKQASWRKATENGFKVGTYEELIPQADLVINLTPDKQHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG,seq_dc340bdd159a067f,nad+,-0.0940072075682807,1.151501348975051,-0.515274586797993,-0.5036908435038222,-0.1952959072918419,0.5178656608214883,0.4348296715245379,0.3520874331790877,-0.4186819935757701,0.2789399154755049,-0.5604580283963888,-0.3303933971176102,0.8053650752177328,-0.0940072075682807,1.0730803087257965,0.9893650413432947,0.41552155653206707 +fold1_MD_idx000334,test,O=C(O)CCC(=O)C(=O)O,MAKVSLEKDKIKFLLVEGVHQKALESLRAAGYTNIEFHKGALDDEQLKESIRDAHFIGLRSRTHLTEDVINAAEKLVAIGCFCIGTNQVDLDAAAKRGIPVFNAPFSNTRSVAELVIGELLLLLRGVPEANAKAHRGVWNALAAGSFEARGKKLGIIGYGHIGTQLGILAESLGMYVYFYDIENKLPLGNATQVQHLSDLLNMSDVVSLHVPENPSTKNMMGAKEISLMKPGSLLINASRGTVVDIPALCDALASKHLAGAAIDVFPTEPATNSDPFTSPLCEFDNVLLTPHIGGSTQEAQENIGLEVAGKLIKYSDNGSTLSAVNFPEVSLPLHGGRRLMHIHENRPGVLTALNKIFAEQGVNIAAQYLQTSAQMGYVVIDIEADEDVAEKALQAMKAIPGTIRARLLY,seq_f01603d658581331,nad+,0.7716104771629423,0.1120505736728786,1.0605151577148066,1.1103256740922918,0.566040419033164,0.6953628208492486,0.858229727667155,0.8088419040895485,0.5428402105680517,0.7510141797980598,0.8298078001498139,0.4931268776672837,5.9103129480772205,0.7716104771629423,0.3347395609617701,0.27049028154768745,0.1971942728913073 +fold1_MD_idx000337,test,O=C(O)CCC(=O)C(=O)O,MAKVSLEKDKIKFLLVEGVHQKALESLRAAGYTNIEFHKGALDDEQLKESIRDAHFIGLRSRTHLTEDVINAAEKLVAIGCFCIGTNQVDLDAAAKRGIPVFNAPFSNTRSVAELVIGELLLLLRGVPEANAKAHRGVGNKLAAGSFEARGKKLGIIGYGHIGTQLGILAESLGMYVYFYDIENKLPLGNATQVQHLSDLLNMSDVVSLHVPENPSTKNMMGAKEISLMKPGSLLINASRGTVVDIPALCDALASKHLAGAAIDVFPTEPATNSDPFTSPLCEFDNVLLTPHIGGSTQEAQENIGLEVAGKLIKYSDNGSTLSAVNFPEVSLPLHGGRRLMHIHENRPGVLTALNKIFAEQGVNIAAQYLQTSAQMGYVVIDIEADEDVAEKALQAMKAIPGTIRARLLY,seq_4bf5533f81cf68e7,nad+,0.6635024962057762,0.1170282567607937,0.9548817924652782,0.5104949834848431,0.5899906944699168,0.6865212255307258,1.00634592448796,0.7806170475561125,0.5017926053304856,0.7639465567352323,0.6371389405534618,0.2032951914437457,4.607894171740703,0.6635024962057762,0.34209392973391634,0.26001022950957914,0.2223127016415609 +fold1_WT_idx000341,test,OC1OC[C@H](O)[C@H](O)[C@H]1O,MALRWGIVSAGLISSDFTTVLRLLPRSEHQVVAVAARDLSRAKEFARKHDIPKAYGSYEELAKDPNVEVAYIGTQHPQHKATVLLCLAAGKAVLCEKPMGVNAAEVREMVAEARSRGLFLMEAIWTRFFPAVEALRSVLAQETLGDLRVVQANFGKSIANVPRSVDWAQAGGSLLDLGIYCLQFISMVYGGQKPEKISAVGRRYETGVDDTVSVLLQYPGGVQGSFTCSITSQLSNTVSVSGTKGMAQILDPCWCPTELVVKGEHKEFPLPSAPGEEFNYTNGMGMCYEAKHVRECLKKGLKESPMITLAESELLADILEEVRKAIGVTFPQDKC,seq_f0944df0e31d9d99,nad+,1.4194248293514606,0.1056472927699823,1.3122378049633214,1.453048246043415,1.3155872471017798,1.3773466565616743,1.181442073294503,1.5553373301229865,1.4796930536548911,1.474846088361193,1.398332145964566,1.646377647446275,26.267868249539976,1.4194248293514606,0.3250342947597719,0.299589095503963,0.1260700861628151 +fold1_WT_idx000343,test,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O,MALRWGIVSAGLISSDFTTVLRLLPRSEHQVVAVAARDLSRAKEFARKHDIPKAYGSYEELAKDPNVEVAYIGTQHPQHKATVLLCLAAGKAVLCEKPMGVNAAEVREMVAEARSRGLFLMEAIWTRFFPAVEALRSVLAQETLGDLRVVQANFGKSIANVPRSVDWAQAGGSLLDLGIYCLQFISMVYGGQKPEKISAVGRRYETGVDDTVSVLLQYPGGVQGSFTCSITSQLSNTVSVSGTKGMAQILDPCWCPTELVVKGEHKEFPLPSAPGEEFNYTNGMGMCYEAKHVRECLKKGLKESPMITLAESELLADILEEVRKAIGVTFPQDKC,seq_f0944df0e31d9d99,nad+,1.3116803544738964,0.0973668396116524,1.23671608634523,1.1864138093918777,1.3385720282565994,1.2169895686646437,1.2416771555086117,1.3975235973408242,1.3885781921168916,1.271663324247945,1.4244832411253066,1.4141865417410358,20.496530562846083,1.3116803544738964,0.31203659979504395,0.29994189108045066,0.08603314237394483 +fold1_MD_idx000343,test,COc1cc(C)ccc1O,MSKTQEFRPLTLPPKLSLSDFNEFIQDIIRIVGSENVEVISSKDQIVDGSYMKPTHTHDPHHVMDQDYFLASAIVAPRNVADVQSIVGLANKFSFPLWPISIGRNSGYGGAAPRVSGSVVLDMGKNMNRVLEVNVEGAYCVVEPGVTYHDLHNYLEANNLRDKLWLDVPDLGGGSVLGNAVERGVGYTPYGDHWMMHSGMEVVLANGELLRTGMGALPDPKRPETMGLKPEDQPWSKIAHLFPYGFGPYIDGLFSQSNMGIVTKIGIWLMPNPRGYQSYLITLPKDGDLKQAVDIIRPLRLGMALQNVPTIRHILLDAAVLGDKRSYSSRTEPLSDEELDKIAKQLNLGRWNFYGALYGPEPIRRVLWETIKDAFSAIPGVKFYFPEDTPENSVLRVRDKTMQGIPTYDELKWIDWLPNGAHLFFSPIAKVSGEDAMMQYAVTKKRCQEAGLDFIGTFTVGMREMHHIVCIVFNKKDLIQKRKVQWLMRTLIDDCAANGWGGYRTHLAFMDQIMETYNWNNSSFLRFNEVLKNAVDPNGIIAPGKSGVWPSQYSHVTWKL,seq_b0f1fb8792894b03,nad+,-0.6475148998135245,1.447580580545263,-0.5071630424094683,-1.074643731921292,-0.9477091071175252,-0.120650841568371,-0.2367359264041816,-0.6752235960920084,-0.8871071967514378,-0.413870485270123,-0.6676726003280499,-0.944372470272788,0.2251568168419496,-0.6475148998135245,1.2031544292173233,1.1634403188954592,0.3065733271400098 +fold1_WT_idx000346,test,OC1OC[C@@H](O)[C@H](O)[C@H]1O,MASGNPYTLKWGIMATGGIAETFCKDLLCNPAIRGADDVRHEIVAVASSSSSKRAEEFLQRIDGAFDAKTYGSYPELVADPNVDIVYVATPHSHHFQNTMLALEAGKNVLCEKAFTVTAAQARKLVETAKAKKLFLMEAVWTRYFPLSIKIRELIAAGEIGTVFRTIADLSINANSEQGQALKFADSHRMVNPDLAGGATLDLGVYPLTWVFQTLYHLQPEEDKEAPTVVASSNKYTTGADENTAIICSFPRHNSIGIASTTMRADTDPEKDTIPAVRIQGSKGEIQVFFPTYRPLKYKVVKTNGEAQTVDCPIPGDPARKGSGHGMFWEADECARCLRDGKLESATLPWKESIVIMETMEEALRQGGVTYPELITTDVYDPKSPLNTGNQ,seq_bcf97a5afbe8176c,nad+,1.2477413087268794,0.0919238253790257,1.4472969037725738,1.4084695126844375,1.2068240054339376,1.1782521876022762,1.4506282195826383,1.1322771675024002,1.0991566979914489,1.1644734802087222,1.139322142814862,1.250712769675497,17.690548915341893,1.2477413087268794,0.3031894216146495,0.2741914968829819,0.12939415912666014 +fold1_MD_idx000354,test,O=O,MSQNLFNVEDYRKLRQKRLPKMVYDYLEGGAEDEYGVKHNRDVFQQWRFKPKRLVDVSRRSLQAEVLGKRQSMPLLIGPTALNGALWPKGDLALARAATKAGIPFVLSTASNMSIEDLARQCDGDLWFQLYVIHREIAQGMVLKALHTGYTTLVLTTDVAVNGYRERDLHNRFKIPMSYSAKVVLDGCLHPRWSLDFVRHGMPQLANFVSSQTSSLEMQAALMSRQMDASFNWEALRWLRDLWPHKLLVKGLLSAEDADRCIAEGADGVILSNHGGRQLDCAISPMEVLAQSVAKTGKPVLIDSGFRRGSDIVKALALGAEAVLLGRATLYGLAARGETGVDEVLTLLKADIDRTLAQIGCPDITSLSPDYLQNEGVTNTAPVDHLIGKGTHA,seq_2f2e29fe057fb1cd,nad+,1.3579046538590882,0.2268658539547767,1.7787377881734598,0.8986821291770016,1.835394822675376,1.5137889011453562,1.763391178238495,0.8723634462887251,0.8066791894386244,1.0273127964856594,1.7860869327249351,1.2966093542432495,22.798414947178287,1.3579046538590882,0.47630437112709423,0.2505930313053844,0.4050543008239208 +fold1_MD_idx000372,test,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDLMRPMDITDPHK,seq_dba0dff6a3548ce6,methanol,1.237477978321844,1.3513923086125368,0.9306371304744606,1.4363357712643832,0.6369324147871539,1.5584472013779416,0.8698845341253165,1.551780044391876,1.5799753119941893,1.1209459868703138,1.4737003751105386,1.2161410128222665,17.277383702236737,1.237477978321844,1.162494003688852,1.1178327244259514,0.31912741783649984 +fold1_WT_idx000373,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MPSNCRRFEGKVAIVTAATKGIGLAIAERLLDEGASVVIGSRNQKNVDEAIEYLKNKGLTKVAGIAGHIASTDDQKKLVDFTLQKFGKINILVNNHGINPAFGHILEVSDQVWDKLFEVNVKAGFQMTKLVHPHIAKEGGGAIIFNASYSAYKSPPGIAAYGVTKTTLVGLTRALAMGLAKDNIRVNGIAPGVIKTKMSQVLWDGGEDAEKELTDIQEIALGRLGVPDDCAGTVAYLASDDSSYITGEMIIIAGGVQARL,seq_327e2189b817251d,methanol,2.1349994842023103,0.5672516875473059,2.2667548918254288,2.089311911865666,1.8848381752281336,1.438183960550401,2.8973962628999703,1.4703064501168042,2.3842053442123468,2.333383396115744,2.3966639252818336,2.1889505239267737,136.45815159180648,2.1349994842023103,0.7531611298701666,0.6252226059529964,0.4199385437806944 +fold1_MD_idx000375,test,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHALEHEDYDMMRPMDITDPHK,seq_c549cf8fe5d4bbbd,methanol,1.3053998645208351,1.528025800499167,0.9970820839332224,1.4350223708276006,0.6802599590586513,1.5661694648373408,1.0564749445740318,1.623491429756137,1.724702332969028,1.2135670493257065,1.5640560692157297,1.193172940710904,20.202255739446386,1.3053998645208351,1.2361334072417778,1.195102668011442,0.3158408039045939 +fold1_WT_idx000384,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MGIMEAERKTTGWAARDPSGILSPYTYTLRETGPEDVNIRIICCGICHTDLHQTKNDLGMSNYPMVPGHEVVGEVVEVGSDVSKFTVGDIVGVGCLVGCCGGCSPCERDLEQYCPKKIWSYNDVYINGQPTQGGFAKATVVHQKFVVKIPEGMAVEQAAPLLCAGVTVYSPLSHFGLKQPGLRGGILGLGGVGHMGVKIAKAMGHHVTVISSSNKKREEALQDLGADDYVIGSDQAKMSELADSLDYVIDTVPVHHALEPYLSLLKLDGKLILMGVINNPLQFLTPLLMLGRKVITGSFIGSMKETEEMLEFCKEKGLSSIIEVVKMDYVNTAFERLEKNDVRYRFVVDVEGSNLDA,seq_dca89c34f335649e,methanol,1.265940563889982,0.4773055404599133,1.345571352075329,0.7328790990482187,1.12234155253642,1.130789403721501,1.455921306390796,1.5405601703565726,1.92560048349452,1.311131924878767,0.9707616605195856,1.123848685878113,18.44762933733628,1.265940563889982,0.6908730277409253,0.615438911550664,0.313911590434707 +fold1_MD_idx000385,test,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEESEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGEFIQVGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPEYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTGAPKVGTTEIWSIINPGRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEEGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDRHK,seq_4ab48291910e1be3,glycol,1.2765054999888217,1.425075722511186,0.8694271551414745,1.431595375852023,0.6597443866383571,1.8433830384098084,1.003007571982511,1.5903200996076967,1.5581072021811568,1.1774124835745874,1.441396174696534,1.1906615118040702,18.90190168767053,1.2765054999888217,1.1937653548797544,1.1429037305527958,0.34474162092745364 +fold1_MD_idx000386,test,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEESEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGEFIQVGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPEYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTGAPKVGTTEIWSIINPGRGIHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEEGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDRHK,seq_0150990be78d7d5c,glycol,1.272823137618865,1.381610477719018,0.9072802995915812,1.4221952956747184,0.716909704274738,1.857842129598976,0.9939043011084108,1.630332340902443,1.4405705689242625,1.124316166125206,1.4449570906662528,1.1899234793220632,18.742310894827238,1.272823137618865,1.1754192774150924,1.1276781314977677,0.3315908766246763 +fold1_WT_idx000386,test,O=C/C=C/c1ccc(O)cc1,MVDQNKAFGWAANDESGVLSPFHFSRRENGENDVTVKILFCGVCHSDLHTIKNHWGFSRYPIIPGHEIVGIATKVGKNVTKFKEGDRVGVGVIIGSCQSCESCNQDLENYCPKVVFTYNSRSSDGTSRNQGGYSDVIVVDHRFVLSIPDGLPSDSGAPLLCAGITVYSPMKYYGMTKESGKRLGVNGLGGLGHIAVKIGKAFGLRVTVISRSSEKEREAIDRLGADSFLVTTDSQKMKEAVGTMDFIIDTVSAEHALLPLFSLLKVNGKLVALGLPEKPLDLPIFSLVLGRKMVGGSQIGGMKETQEMLEFCAKHKIVSDIELIKMSDINSAMDRLAKSDVRYRFVIDVANSLLPESSAEILTEQVDHGVSITSRF,seq_fef20af929c83d85,glycol,-0.2603766145951213,0.3045147338815678,-0.162147651536748,-0.4369512439662321,-0.9981131302105036,-0.3132044659535561,-0.4496891047620818,0.6326205118538191,0.3848299476080785,-0.5380480184447923,-0.7577559270790225,0.0346929365398255,0.5490645256434025,-0.2603766145951213,0.5518285366683819,0.2821605283954506,0.47423640739315653 +fold1_MD_idx000388,test,COc1ccccc1O,MNTDRRTLLKLTAGLLLSPLARGQASFPEPPVLKSREGLLEVRLKAAPTPVTVAGREARLWTYGGSFPGPTLRVRPGDTVRLELENLLPESTNLHWHGLPISPKVDDPFLEIPPRETWSYVFTVPQDLAGTFWYHPHLHGRVAPQLFAGLAGAIVVESPVDGIPELREAEEHLLVLKDLELASGRPAAHTPMDWINGKEGNLLLVNGASRPTLRASKATLRLRLLNASNARYYRLQLEGHPLYLIASDGGFLEEPYEVPELLLAPGERAEVLVRFQKEGAFRLLALPYDRGVHMMGGMEHMGHGGMAMGTSQRPQTLLTLVAPPRPKPLPLPKALAKLPALSPNQARVTRRITFTEDMMAGRFFINGKTFDHRRVDFRGRVGDLEVWELENQGDMDHPFHLHTHPFQVLSVNGKAFPYRALKDVVNLKAKEVVRLLVPLKDLPGKTVFHCHIVEHDDRGMMGVLEVG,seq_12c04e68f46140dd,glycol,0.1146574033284347,0.5690263749855833,0.3748445536167977,0.5860384338052884,0.5846030225407584,0.2845907051098247,-0.1277390565037089,-0.287806819356584,0.3879273865390326,-0.1817112560436228,-0.3640073180004927,-0.1101656184229459,1.302139170300046,0.1146574033284347,0.7543383690265154,0.6699052501584989,0.3467756202440742 +fold1_MD_idx000390,test,COc1ccccc1O,MNTDRRTLLKLTAGLLLSPLARGQASFPEPPVLKSREGLLEVRLKAAPTPVTVAGREARLWTYGGSFPGPTLRVRPGDTVRLELENLLPESTNLHWHGLPISPKVEDPFLEIPPRETWSYVFTVPQDLAGTFWYHPHLHGRVAPQLFAGLAGAIVVESPVDGIPELREAEEHLLVLKDLELASGRPAAHTPMDWINGKEGNLLLVNGASRPTLRASKATLRLRLLNASNARYYRLQLEGHPLYLIASDGGFLEEPYEVPELLLAPGERAEVLVRFQKEGAFRLLALPYDRGVHMMGGMEHMGHGGMAMGTSQRPQTLLTLVAPPRPKPLPLPKALAKLPALSPNQARVTRRITFTEDMMAGRFFINGKTFDHRRVDFRGRVGDLEVWELENQGDMDHPFHLHTHPFQVLSVNGKAFPYRALKDVVNLKAKEVVRLLVPLKDLPGKTVFHCHIVEHEDRGMMGVLEVG,seq_c60f5e9cb5a33dca,glycol,0.0647373830411469,0.7235551725057632,-0.0626753342414802,0.6012016420965876,0.5172756724536876,0.2860395184196281,-0.181444806475629,-0.7703682711317562,0.1955187727809975,0.5792804711247181,-0.4542260078951904,-0.0632278267200933,1.1607465006134308,0.0647373830411469,0.8506204632535965,0.7315869533606932,0.4339766147826194 +fold1_WT_idx000393,test,COc1cc(/C=C/C=O)ccc1O,MGKVLEKEAFGLAAKDESGILSPFSFSRRATGEKDVRFKVLFCGICHTDLSMAKNEWGLTTYPLVPGHEIVGVVTEVGAKVKKFNAGDKVGVGYMAGSCRSCDSCNDGDENYCPKMILTSGAKNFDDTMTHGGYSDHMVCAEDFIIRIPDNLPLDGAAPLLCAGVTVYSPMKYHGLDKPGMHIGVVGLGGLGHVAVKFAKAMGTKVTVISTSERKRDEAVTRLGADAFLVSRDPKQMKDAMGTMDGIIDTVSATHPLLPLLGLLKNKGKLVMVGAPAEPLELPVFPLIFGRKMVVGSMVGGIKETQEMVDLAGKHNITADIELISADYVNTAMERLAKADVKYRFVIDVANTMKPTP,seq_94dce09538162c14,glycol,-0.4956907623593627,0.8703285262805465,0.2890569429133105,-1.2728354649703155,-1.123121838838597,0.3104836554950043,-0.2657678894117753,-0.3808628639641306,0.3279944843920973,-0.2191064931361172,-1.0765107686104955,-1.5462373874626087,0.31938111860674073,-0.4956907623593627,0.9329139972583467,0.6463674772692589,0.6727091575184037 +fold1_MD_idx000400,test,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MNLEKFVDELPIPEVAEPVKKNPRQTYYEIAMEEVFLKVHSDLPPTKLWTYNGGLPGPTIKANRNEKVKVKWMNKLPLKHFLPVDHTIHAGHHDEPEVKTVVHLHGGVTPASSDGYPEAWFSRDFEATGPFFEREVYEYPNHQQACTLWYHDHAMALTRLNVYAGLAGFYLISDAFEKSLELPKDEYDIPLMIMDRTFQEDGALFYPSRPNNTPEDSDLPDPSIVPFFCGETILVNGKVWPYLEVEPRKYRFRILNASNTRTYELHLDNDATILQIGSDGGFLPRPVHHQSFSIAPAERFDVIIDFSAYENQTIVLKNKAGCGQEVNPETDANIMQFKVTRPLKGRAAKTLRPIFKPLPPLRPSRADNERTLTLTGTQDKYGRPIWLLDNQFWNDPVTENPRLGSVEVWNIVNPTRLTHPIHLHLVQFRVIDRRPFDTDIYQSTGEIVYTGPNEAPPLHEQGYKDTIQAHAGEVIRIIARFVPYSGRYVWHCHILEHEDYDMMRPMDIIQ,seq_e95fa2e2ce9d47b6,glycol,1.8431983786149535,0.6310268330312025,1.298484820048126,1.6305626870015373,2.1950862239264364,1.890007137713463,1.662890260184664,1.5245345068846623,1.8446835589589257,2.0638895000792834,1.972074798158608,2.349770293193833,69.69447943937712,1.8431983786149535,0.7943719739713899,0.7339166657560598,0.30396243313394916 +fold1_MD_idx000407,test,COc1ccccc1O,MNTDRRTLLKLTAGLLLSPLARGQASFPEPPVLKSREGLLEVRLKAAPTPVTVAGREARLWTYGGSFPGPTLRVRPGDTVRLELENLLPESTNLHWHGLPISPKVDDPFLEIPPRETWSYVFTVPQDLAGTFWYHPHLHGRVAPQLFAGLAGAIVVESPVDGIPELREAEEHLLVLKDLELASGRPAAHTPMDWINGKEGNLLLVNGASRPTLRASKATLRLRLLNASNARYYRLQLEGHPLYLIASDGGFLEEPYEVPELLLAPGERAEVLVRFQKEGAFRLLALPYDRGVHMMGGMEHMGHGGMAMGTSQRPQTLLTLVAPPRPKPLPLPKALAKLPALSPNQARVTRRITFTEDMMAGRFFINGKTFDHRRVDFRGRVGDLEVWELENQGDMDHPFHLHTHPFQVLSVNGKAFPYRALKDVVNLKAKEVVRLLVPLKDLPGKTVFHCHIVEHEDRGAMGVLEVG,seq_610f923ebe4de2e3,16-hydroxyhexadecanoic acid,0.0398075449046216,0.6720191328905923,0.2710099327466938,0.601704082038772,0.4162210684181392,0.3109110290648694,-0.0724310286145147,-0.8774730407778387,0.3800060069784303,-0.2121670682544253,-0.3885196836699874,-0.0311858488839219,1.0959924057987431,0.0398075449046216,0.8197677310620322,0.7010059329478878,0.42498213475680796 +fold1_WT_idx000415,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MNNFNLHTPTRILFGKGAIAGLREQIPHDARVLITYGGGSVKKTGVLDQVLDALKGMDVLEFGGIEPNPAYETLMNAVKLVREQKVTFLLAVGGGSVLDGTKFIAAAANYPENIDPWHILQTGGKEIKSAIPMGCVLTLPATGSESNAGAVISRKTTGDKQAFHSAHVQPVFAVLDPVYTYTLPPRQVANGVVDAFVHTVEQYVTKPVDAKIQDRFAEGILLTLIEDGPKALKEPENYDVRANVMWAATQALNGLIGAGVPQDWATHMLGHELTAMHGLDHAQTLAIVLPALWNEKRDTKRAKLLQYAERVWNITEGSDDERIDAAIAATRNFFEQLGVPTHLSDYGLDGSSIPALLKKLEEHGMTQLGENHDITLDVSRRIYEAAR,seq_f0f77afcd3d33e97,16-hydroxyhexadecanoic acid,1.5927235556454284,0.1911694314069287,1.885900890283756,1.5751423206326682,1.0693055442907684,1.917483369424843,1.930370020274339,1.800116362796621,1.873930253066668,1.41934162975278,1.478149555765495,0.9774956101663476,39.14925983916479,1.5927235556454284,0.4372292664117176,0.2807505791018811,0.3351843429232444 +fold1_WT_idx000421,test,O=Cc1ccc([N+](=O)[O-])cc1,MAASCVLLHTGQKMPLIGLGTWKSEPGQVKAAIKYALTVGYRHIDCAAIYGNELEIGEALQETVGPGKAVPREELFVTSKLWNTKHHPEDVEPALRKTLADLQLEYLDLYLMHWPYAFERGDNPFPKNADGTIRYDATHYKDTWKALEALVAKGLVRALGLSNFSSRQIDDVLSVASVRPAVLQVECHPYLAQNELIAHCQARGLEVTAYSPLGSSDRAWRDPNEPVLLEEPVVQALAEKYNRSPAQILLRWQVQRKVICIPKSVTPSRILQNIQVFDFTFSPEEMKQLDALNKNLRFIVPMLTVDGKRVPRDAGHPLYPFNDPY,seq_af581415c55a97e7,16-hydroxyhexadecanoic acid,2.918754557916221,1.100931197284449,4.08303457939307,2.636213226270421,3.3816243423014467,2.5381874347373405,2.7854118558127143,4.074105187002451,2.7102999314583505,2.0244531737615685,2.187572226758705,2.76664362166614,829.3819087887465,2.918754557916221,1.0492526851452175,0.8038187382833307,0.6743935299727032 +fold1_WT_idx000430,test,OC/C=C/c1ccccc1,MSTVSAYAATSATEPLTKTTITRRAVGPHDVAFDIHFAGICHSDIHTVKAEWGVPNYPVVPGHEIAGVVTEVGSEVTKYKVGDRVGVGCFVDSCRECDNCKAGLEQYCTGTGMVGTYNAIDRDGTPTHGGYSGAIVVDENYVLRIPDSLPLDAAAPLLCAGITTYSPLRHWNAGPGKKVAVIGLGGLGHVAVKLAKAMGADVTVLSQSLKKMEDGLRLGASAYYATSDPETFDKLAGSFDLILNTVSANLDLGAYLGLLKLDGALVELGLPEHPMEVPAFPLLAQRRNLTGSMIGGIPETQEMLDFCAEHDVRPEIEIITPDYINEAYERVLASDVRYRFVIDTASLRS,seq_14c3c9172485d025,16-hydroxyhexadecanoic acid,0.2445103645171294,0.7212103740891453,0.739616125695171,0.0951982726130717,-0.7221284670009062,1.3243453469323103,0.030771085339704,-1.1778546976901998,0.7337356364426051,0.1514736844974471,0.0579600806373604,1.2119865777047305,1.7559427995947168,0.2445103645171294,0.849241057703374,0.3945415610343762,0.7520288097577797 +fold1_WT_idx000431,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MADYLISGGTSYVPDDGLTAQQLFNCGDGLTYNDFLILPGYIDFTADQVDLTSALTKKITLKTPLVSSPMDTVTEAGMAIAMALTGGIGFIHHNCTPEFQANEVRKVKKYEQGFITDPVVLSPKDRVRDVFEAKARHGFCGIPITDTGRMGSRLVGIISSRDIDFLKEEEHDCFLEEIMTKREDLVVAPAGITLKEANEILQRSKKGKLPIVNEDDELVAIIARTDLKKNRDYPLASKDAKKQLLCGAAIGTHEDDKYRLDLLAQAGVDVVVLDSSQGNSIFQINMIKYIKDKYPNLQVIGGNVVTAAQAKNLIDAGVDALRVGMGSGSICITQEVLACGRPQATAVYKVSEYARRFGVPVIADGGIQNVGHIAKALALGASTVMMGSLLAATTEAPGEYFFSDGIRLKKYRGMGSLDAMDKHLSSQNRYFSEADKIKVAQGVSGAVQDKGSIHKFVPYLIAGIQHSCQDIGAKSLTQVRAMMYSGELKFEKRTSSAQVEGGVHSLHSYEKRLF,seq_a863f007184482d6,16-hydroxyhexadecanoic acid,-0.5394825992300791,0.0524217497413359,-0.6427832865948387,-0.3248294845634106,-0.3196492832571843,-0.5453253041635407,-0.6831452740283869,-0.5300462763418464,-0.5587696193384343,-0.5776083696267432,-0.5352831690455183,-0.6773859253408886,0.28874694683984414,-0.5394825992300791,0.22895796500959711,0.19429903431450538,0.12111826867069464 +fold1_MD_idx000431,test,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MGALDRRGFNRRVLLGGAAVATSLSLAPEARSDAGPAQAAPGGEVRRIKLYAERLADGQMGYGLEKGRATIPGPLIELNEGDTLHIEFENTMDVRASLHVHGLDYEVSSDGTTLNKSDVEPGGTRTYTWRTHAPGRRSDGTWRAGSAGYWHYHDHVVGTEHGTGGIRKGLYGPVIVRRKGDVLPDATHTIVFNDMLINNRPAHSGPNFEATVGDRVEFVMITHGEYYHTFHMHGHRWADNRTGMLTGPDDPSQVVDNKIVGPADSFGFQVIAGEGVGAGAWMYHCHVQSHSDMGAVGLFLVKKTDGTIPGYEPHEHSGQRAEHHH,seq_af87ae9a3880035a,16-hydroxyhexadecanoic acid,1.3885972971799925,1.592006125837455,1.469048796220843,0.9552683025401918,1.6545332022617638,1.7833940913462758,0.5784070754989861,1.617766692658658,1.903932235722131,0.4049135713632752,2.025794173957633,1.4929148302301636,24.467933820955395,1.3885972971799925,1.2617472511709527,1.14630693083738,0.5272442945652814 +fold1_WT_idx000434,test,O,MAAVRDYKTALEFAKSLPRLDGLSVQELMDSKTRGGLTYNDFLVLPGLVDFPSSEVSLQTKLTRNITLNTPFVSSPMDTVTESEMAIFMALLGGIGFIHHNCTPEDQADMVRRVKNYENGFINNPIVISPTTTVGEAKSMKERFGFSGFPVTEDGKRNGKLMGIVTSRDIQFVEDNSLLVQDVMTKNPVTGAQGITLSEGNEILKKIKKGKLLIVDDNGNLVSMLSRTDLMKNQNYPLASKSATTKQLLCGAAIGTIDADKERLRLLVEAGLDVVILDSSQGNSIFQLNMIKWIKETFPDLEIIAGNVATREQAANLIAAGADGLRIGMGSGSICITQEVMACGRPQGTAVYNVCEFANQFGIPCMADGGVQNIGHITKALALGSSTVMMGGMLAGTTESPGEYFYQDGKRLKAYRGMGSIDAMQKTGTKGNASTSRYFSESDSVLVAQGVSGAVVDKGSIKKFIPYLYNGLQHSCQDIGYKSLTLLKENVQSGKVRFEFRTASAQLEGGVHNLHSYEKRLHN,seq_5141329fece12fc6,benzyl alcohol,0.2047229543425504,0.3014821121455849,0.5831809884568535,-0.3968241777270106,0.3234504699696601,1.0321946966098012,-0.098765972982585,1.050074467153954,0.4706175085822697,-0.1265158152805833,-0.3960230387683735,-0.3941595825884821,1.6022229726107962,0.2047229543425504,0.5490738676586101,0.10209122958130681,0.5394992984130395 +fold1_MD_idx000434,test,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MGALDRRGFNRRVLLGGAAVATSLSLAPEARSDAGPAQAAPGGEVRRIKLYAERLADGQMGYGLEKGRATIPGPLIELNEGDTLHIEFENTMDVRASLHVHGLDYEVSSDGTTLNKSDVEPGGTRTYTWRTHAPGRRSDGTWRAGSAGYWHYHDHVVGTEHGTGGIRKGLYGPVIVRRKGDVLPDATHTIVFNDMLINNRPAHSGPNFEATVGDRVEFVMITHGEYYHTFHMHGHRWADNRTGMLTGPDDPSQVVDNKIVGPADSFGFQVIAGEGVGAGAWMYHCHVQSHSDGGLVGLFLVKKTDGTIPGYEPHEHSGQRAEHHH,seq_5e0a42cfbae8132b,benzyl alcohol,1.3791695299063291,1.5338796705558155,1.5616326611628242,0.856889429897396,1.4500721963240089,1.6199944656610803,0.5743906143132156,1.613453869733347,1.7241647592792164,0.3812878293122497,2.6005886504914733,1.409220822888478,23.94250186416987,1.3791695299063291,1.2384989586413933,1.079795720067254,0.6065648139154266 +fold1_WT_idx000438,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MADGWDAEKIFNTTVFGFTYDDLILMPGHIDFGVNDVDLSTRITRNLHVRTPIVSSPMDTVTEHRMAIGCALMGGMGVIHNNMETARQVAEVQKVKRYENGFILDPFVLRPSDSVADVYRIKEKYGYSSVPITDTGMLGGKLLGIVTSRDIDFLTDVHTPLSEVMTSDLVVGHEPVQLAEANELLRESKKGKLPIVNDNFELVALISRNDLKKNREFPLASKDSNKQLLVGAAVSTKPHDIERAKALQEAGADVLVVDSSQGDSIYQVDLVKRLKAAFPELQIIGGNVVTARQAKSLIDAGVDGLRIGMGSGSICTTQVVCAVGRAQATAVYHVCKYAREHGDVPCIADGGIQNSGHVMKALALGANAVMMGSMLAGTEEAPGEYYFHNGVRVKTYRGMGSLDAMRAGTRRTASPPARGLRSPEASPSTAASSGGASRASALSEASPSAKSEASRTSTSTGSAARYFAENQTIRVAQGVSGCVVDKGTVMQLIPYVIQGVKHGMQDIGARTLRDLHAQLVGGELRFDVRSGAAQREGDVHDLHSFERKLYA,seq_154c0db32e24035e,benzyl alcohol,-0.025597956863189,0.0480970404776429,-0.2867622057647075,0.0436755392771698,-0.0797163704792159,-0.1123502263964363,0.0460821388280254,-0.0481478155410101,0.001788254876563,-0.0005803514921447,0.2788277759130141,-0.0987963078531478,0.9427619437371192,-0.025597956863189,0.21931037476061843,0.17101304653812738,0.13730105021954922 +fold1_WT_idx000441,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MGTKNIGKGLTFEDILLVPNYSEVLPREVSLETKLTKNVSLKIPLISSAMDTVTEHLMAVGMARLGGIGIIHKNMDMESQVNEVLKVKNWISNLEKNESTPDQNLDKESTDGKDTKSNNNIDAYSNENLDNKGRLRVGAAIGVNEIERAKLLVEAGVDVIVLDSAHGHSLNIIRTLKEIKSKMNIDVIVGNVVTEEATKELIENGADGIKVGIGPGSICTTRIVAGVGVPQITAIEKCSSVASKFGIPIIADGGIRYSGDIGKALAVGASSVMIGSILAGTEESPGEKELIGDTVYKYYRGMGSVGAMKSGSGDRYFQEKRPENKMVPEGIEGRVKYKGEMEGVVYQLVGGLRSCMGYLGSASIEELWKKSSYVEITTSGLRESHVHDVEIVKEVMNYSK,seq_c26bb005b85cb7d1,benzyl alcohol,0.4778698103027053,0.0324650983203178,0.5400955015336595,0.6372729112768987,0.2484870870224624,0.5047543330126427,0.5698106704744149,0.4275061872898011,0.54648166313265,0.4325996109744994,0.543925900558428,0.3277642377515952,3.005175297604052,0.4778698103027053,0.18018073792810874,0.140495089983307,0.11281058465809075 +fold1_WT_idx000443,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MLRIAKEALTFDDVLLVPAHSTVLPNTADLSTQLTKTIRLNIPMLSAAMDTVTEARLAIALAQEGGIGFIHKNMSIERQAEEVRRVKKHESGVVTDPQTVLPTTTLREVKELTERNGFAGYPVVTEENELVGIITGRDVRFVTDLNQPVSVYMTPKERLVTVREGEAREVVLAKMHEKRVEKALVVDDEFHLIGMITVKDFQKAERKPNACKDEQGRLRVGAAVGAGAGNEERVDALVAAGVDVLLIDSSHGHSEGVLQRIRETRAKYPDLQIIGGNVATAAGARALAEAGCSAVKVGIGPGSICTTRIVTGVGVPQITAVADAVEALEGTGIPVIADGGIRFSGDIAKAIAAGASAVMVGSMLAGTEESPGEIELYQGRSYKSYRGMGSLGAMSKGSSDRYFQSDNAADKLVPEGIEGRVAYKGRLKEIIHQQMGGLRSCMGLTGCGTIDELRTKAEFVRISGAGIQESHVHDVTITKESPNYRLGS,seq_d984398802744365,benzyl alcohol,0.4565813638123906,0.1296338611202686,0.5175032834415014,0.5350972597215145,0.160815830044906,0.703472724171005,0.6640821239409664,0.3221997284458437,0.4798735727183444,0.8653015381509734,0.0712689332099371,0.2461986442789143,2.861418388855359,0.4565813638123906,0.3600470262622212,0.26769264746656923,0.2407789600704507 +fold1_WT_idx000458,test,C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY,seq_59b0effc886193ca,methanol,-1.068919382712322,0.3624298693718135,-0.3067689977575768,-0.7835984519580533,-1.648219840703014,-0.7043695386460452,-0.867085983262727,-1.6990294559342076,-1.39070642828425,-0.8541100185976064,-1.22836076529858,-1.206944346681159,0.08532584881250761,-1.068919382712322,0.6020214858057921,0.43146193403243,0.41984576793485545 +fold1_MD_idx000460,test,[Cu+2],MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGLTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVFHYPNQQRGAILWYHDHAHALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTTNEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDPHK,seq_a8ceb49f1eff687c,ethanol,1.518507147129276,0.789417067283305,1.259434343338112,1.6310010507458197,3.08286525285913,1.1415592276279614,1.443702868091716,2.1283888942904503,0.7049948881924155,0.2913611498436922,1.9226602885975328,1.5791035077059292,32.99948385494061,1.518507147129276,0.888491455942771,0.5012822018970756,0.7335756411880948 +fold1_MD_idx000463,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MKVIVLGSSHGGYEAVEELLNLHPDAEIQWYEKGDFISFLSCGMQLYLEGKVKDVNSVRYMTGEKMESRGVNVFSNTEITAIQPKEHQVTVKDLVSGEERVENYDKLIISPGAVPFELDIPGKDLDNIYLMRGRQWAIKLKQKTVDPEVNNVVVIGSGYIGIEAAEAFAKAGKKVTVIDILDRPLGVYLDKEFTDVLTEEMEANNITIATGETVERYEGDGRVQKIVTDKNAYDADLVVVAVGVRPNTAWLKGTLELHPNGLIKTDEYMRTSEPDVFAVGDATLIKYNPADTEVNIALATNAMKQGRFAVKNLEEPVKPFPGVQGSSGLAVFDYKFASTGINEVMAQKLGKETKAVTVVEDYLMDFNPDKQKAWFKLVYDPETTQILGAQLMSKADLTANINAISLAIQAKMTIEDLAYADFFFQPAFDKPWNIINTAALEAVKQER,seq_539bb995be8bf4fc,ethanol,-0.3121469326905774,0.2841180967230383,-0.0950163840638241,-0.3412664093132803,-0.5083129826502829,-0.7026500985073837,-0.3507455093419366,-0.429656851369658,0.1220556729649682,-0.3982677197314376,-0.3982989497293286,-0.0193100951636111,0.4873635749148009,-0.3121469326905774,0.5330272945385051,0.47935277189312137,0.2331073074818107 +fold1_WT_idx000464,test,C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY,seq_59b0effc886193ca,ethanol,-1.5885872935580887,0.4570504826933561,-0.9264199954978768,-1.3007978502794382,-1.767516642391998,-1.099366353054295,-1.4206943872782398,-2.461848013655932,-2.197886103965636,-1.183596442206912,-1.7028160434491957,-1.824931103801363,0.025787705772645424,-1.5885872935580887,0.676055088504891,0.48815183548973007,0.4677160123422797 +fold1_WT_idx000467,test,CC1(C)[C@H]2CC[C@]1(C)C(=O)C2=O,MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY,seq_59b0effc886193ca,ethanol,2.4970001573125504,1.3241145339203966,4.422069823504031,1.3095995912163234,3.5758078940924847,2.224161351962962,1.833962320574662,1.2436916892897654,1.4709323927656164,2.321088921723073,3.9208198039144846,2.6478677840821025,314.05098314488606,2.4970001573125504,1.1507017571553442,0.41747818295541383,1.0722996319483853 +fold1_WT_idx000473,test,O=CC(O)CO,MASHLELNNGTKMPTLGLGTWKSPPGQVTEAVKVAIDMGYRHIDCAQVYQNEKEVGVALQEKLKEQVVKRQDLFIVSKLWCTFHDQSMVKGACQKTLSDLQLDYLDLYLIHWPTGFKPGPDYFPLDASGNVIPSDTDFVDTWTAMEQLVDEGLVKAIGVSNFNPLQIERILNKPGLKYKPAVNQIECHPYLTQEKLIEYCHCKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKEIAAKYNKTTAQVLIRFPIQRNLVVIPKSVTPARIAENFKVFDFELSNEDMATLLSYNRNWRVCALMSCAKHKDYPFHAEV,seq_9ebb190fc8ca57a6,ethanol,2.125926704846056,1.542501003082168,2.1778627806309547,2.502601946185052,2.7074295564929542,2.6417339737956884,1.9668439724290487,1.6578367691246578,2.038799777283173,1.8564584616669388,2.3897714448555707,1.3199283659965175,133.6369960588639,2.125926704846056,1.2419746386630317,1.1675769192612873,0.4233971429881045 +fold1_WT_idx000475,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF,seq_e2e2d86ad934a8ff,ethanol,0.3592889463695136,0.99490568591312,0.4707281065365843,0.1960678339381862,0.3030428101216963,0.3006230323073995,0.4387841451428385,0.2402480864482776,0.5827102758055203,0.3251719490094578,0.3140594405242284,0.4214537838609468,2.2871199721852147,0.3592889463695136,0.997449590662666,0.9912572963524467,0.11097143029247432 +fold1_MD_idx000475,test,OO,MGFSPLISCSAMGALILSCLLLQASNSNAQLRPDFYFLTCPSVFNIIGDIIVDELRTDPRIAASLLRLHFHDCFVRGCDASILLDNSTSFRTEKDAAPNANSARGFGVIDRMKTSLERACPRTVSCADVLTIASQISVLLSGGPWWPVPLGRRDSVEAFFDLANTALPSPFFTLAQLKKAFADVGLNRPSDLVALSGGHTFGRAQCQFVTPRLYNFNGTNRPDPTLDPTYLVQLRALCPQNGNGTVLVNFDVVTPNTFDRQYYTNLRNGKGLIQSDQELFSTPGADTIPLVNLYSSNTFAFFGAFVDAMIRMGNLRPLTGTQGEIRQNCRVVNSRIRGMENDDGVVSSI,seq_d0058682ca43f634,ethanol,2.4758287437474538,0.6269041012352874,3.188976431171037,3.06680050216056,2.5323024698481342,2.5102650317822053,2.4233974002280863,2.462879378039533,3.838476245335105,1.0580894372496372,1.5485733999268956,2.128527141733344,299.1084923242357,2.4758287437474538,0.7917727585837286,0.23594661839646522,0.755799771435901 +fold1_MD_idx000476,test,N[C@@H](Cc1c[nH]c2ccc(F)cc12)C(=O)O,MPVDKNLRDLEPGIHTDLEGRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQAQTSELWLKLLAHELRAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVLETLTPSEYMGFRDVLGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAGQARLREVLEAPSLYEEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPVFERIYENTDRYWREYSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTGGSSGVGFLQQALALTFFPELFDVRTSVGVDNRPPQGSADAGKR,seq_a23dee1a3c4d0ae9,ethanol,1.3875651180877735,0.1714242682980493,1.693089717874562,0.7549417125702498,1.7671846283963322,1.3649851222133411,1.37750554166241,1.273900446358016,1.5345472519887458,1.437384015094868,1.3338260382984388,1.338286706420772,24.409850417505435,1.3875651180877735,0.41403413904900316,0.3215029434485821,0.26088335641038335 +fold1_MD_idx000479,test,NC(Cc1c[nH]c2cc(F)ccc12)C(=O)O,MPVDKNLRDLEPGIHTDLEGRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQSQTSELWLKLLAHELRAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVLETLTPSEYMGFRDVLGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAGQARLREVLEAPSLYEEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPVFERIYENTDRYWREYSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTGGSSGVGFLQQALALTFFPELFDVRTSVGVDNRPPQGSADAGKR,seq_319cb8dfe459d798,ethanol,1.3333206633953658,0.151981129536403,1.444085186919401,0.928937038140026,1.3290405632792504,1.5595406491384949,1.1128360586839092,1.4368260026643982,1.4422404289548072,1.3086655258494655,1.3988331188925185,1.3722020614313877,21.543718383106448,1.3333206633953658,0.38984757218226074,0.3486001643522058,0.17452522725960873 +fold1_MD_idx000480,test,N[C@@H](Cc1c[nH]c2ccc(F)cc12)C(=O)O,MPVDKNLRDLEPGIHTDLEGRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQSQTSELWLKLLAHELRAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVLETLTPSEYMGFRDVLGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAGQARLREVLEAPSLYEEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPVFERIYENTDRYWREYSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTGGSSGVGFLQQALALTFFPELFDVRTSVGVDNRPPQGSADAGKR,seq_319cb8dfe459d798,ethanol,1.3723346422210014,0.1765901338974564,1.6952182809314549,0.7428978116678228,1.7834419806583286,1.3768875059716623,1.3555203442219343,1.3064947674849128,1.5166913017773795,1.3017662325096495,1.324247529407069,1.3201806675797978,23.568646480452674,1.3723346422210014,0.42022628891759783,0.3257235079121385,0.26550768405239694 +fold1_WT_idx000483,test,O=C[C@H](O)CO,MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF,seq_e2e2d86ad934a8ff,ethanol,0.7590165273551847,1.4865430951194545,0.1653202599477234,0.5188378188290859,0.5390211000934761,1.5560650686407205,1.2476548158055707,0.217451878783908,1.2268728932758748,0.5092506073109153,1.097702476620705,0.5119883542438668,5.741383109934251,0.7590165273551847,1.2192387359001742,1.1305981684948785,0.4563889531041268 +fold1_MD_idx000491,test,Oc1ccccc1O,MKKGVLRPGHIQLRVLNLESALAHYRDLLGLIEVDRDDFGRVYLKAWTEVDKFSLVLREADEPGMDFMGFKVVDEDALRQLERDLMAYGCAVEQLPAGELNSCGRRVRFQAPSGHHFELYADKEYTGKWGVNEVNPEAWPRDLKGMAAVRFDHALMYGDELPATYDLFTKVLGFYLAEQVLDENGTRVAQFLSLSTKAHDVAFIHHPEKGRLHHVSFHLETWEDVLRAADLISMTDTSIDIGPTRHGLTHGKTIFFFDPSGNRNEVFCGGDYNYPDHKPVTWTTDQLGKAIFYHDRILNERFMTVLT,seq_dae59c05d13113d8,1-octanol,2.363166351059884,0.0789030362645331,1.97922010232576,2.459841614263785,2.3773826837176744,2.35619919712274,2.309652874438037,2.5466277892310485,2.596187806712233,2.274471983438044,2.208802956184844,2.5232765031646736,230.7630928570697,2.363166351059884,0.28089684274575444,0.21997001824385698,0.17468894452234326 +fold1_WT_idx000498,test,O=CC=O,MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF,seq_e2e2d86ad934a8ff,12-hydroxydodecanoic acid,3.18412497034898,0.797245570626945,3.1518435658442634,3.749222701617268,2.646330552084003,2.968068753541395,4.0511358219293925,2.9333891338451297,2.907424473815112,3.057146852302927,2.593425244860576,3.783262603649728,1528.005686048802,3.18412497034898,0.8928860905103994,0.7550509978226989,0.4765958049688348 +fold1_WT_idx000502,test,O=CC(=O)c1ccc(Cl)cc1,MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF,seq_e2e2d86ad934a8ff,nadh,2.5555117887202745,1.0439705264261248,3.0235829590918253,3.2158899261688267,2.000995665918927,2.362863221163157,2.963224722276161,2.0738453051394417,2.3917476870788006,2.244856397412537,2.9653402065282046,2.312771796424865,359.34515087879606,2.5555117887202745,1.0217487589550205,0.932280742676174,0.4181185755994179 +fold1_MD_idx000511,test,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MYDHFNSPSIDILYDYGPFLKKCEMTGGIGSYSAGTPTPRVAIVGAGISGLVAATELLRAGVKDVVLYESRDRIGGRVWSQVFDQTRPRYIAEMGAMAFPPSATGLFHYLKKFGISTSTTFPDPGVVDTELHYRGKRYHWPAGKKPPELFRRVYEGWQSLLSEGYLLEGGSLVAPLDITAMLKSGRLEEAAIAWQGWLNVFRDCSFYNAIVCIFTGRHPPGGDRWARPEDFELFGSLGIGSGGFLPVFQAGFTEILRMVINGYQSDQRLIPDGISSLAARLADQSFDGKALRDRVCFSRVGRISREAEKIIIQTEAGEQRVFDRVIVTSSNRAMQMIHCLTDSESFLSRDVARAVRETHLTGSSKLFILTRTKFWIKNKLPTTIQSDGLVRGVYCLDYQPDEPEGHGVVLLSYTWEDDAQKMLAMPDKKTRCQVLVDDLAAIHPTFASYLLPVDGDYERYVLHHDWLTDPHSAGAFKLNYPGEDVYSQRLFFQPMTANSPNKDTGLYLAGCSCSFAGGWIEGAVQTALNSACAVLRSTGGQLSKGNPLDCINASYRY,seq_a84c14fdc7ce9eee,trans-4-methylcyclohexanol,-1.8063115900874205,4.397418288725218,-2.1516404446045776,-2.077946600855086,-2.2729886792123506,-1.076493263898302,-0.6684623015486059,-1.806618986757745,-1.679435118722402,-2.060653735462382,-2.26529655170633,-2.0035802181064257,0.015620265447487883,-1.8063115900874205,2.0970022147640233,2.034837886054953,0.5068067345651867 +fold1_MD_idx000515,test,NCCS(=O)(=O)O,MSERLSITPLGPYIGAQISGADLTRPLSDNQFEQLYHAVLRHQVVFLRDQAITPQQQRALAQRFGELHIHPVYPHAEGVDEIIVLDTHNDNPPDNDNWHTDVTFIETPPAGAILAAKELPSTGGDTLWTSGIAAYEALSVPFRQLLSGLRAEHDFRKSFPEYKYRKTEEEHQRWREAVAKNPPLLHPVVRTHPVSGKQALFVNEGFTTRIVDVSEKESEALLSFLFAHITKPEFQVRWRWQPNDIAIFDNRVTQHYANADYLPQRRIMHRATILGDKPFYRAG,seq_4a6f9342e6b1b7b1,2-butanol,0.8821548341747754,0.26619776695177,0.3076615676760288,0.9477507870247684,1.4239837103469384,0.1189121847059138,1.1318157915263916,1.128264025747138,1.3293534351450644,0.2611104709789092,1.087258441764696,1.0854379268319048,7.623507540054209,0.8821548341747754,0.5159435695420285,0.2568150951632025,0.44748605994833546 +fold1_MD_idx000516,test,CCCCCS(=O)(=O)[O-],MSERLSITPLGPYIGAQISGADLTRPLSDNQFEQLYHAVLRHQVVFLRDQAITPQQQRALAQRFGELHIHPVYPHAEGVDEIIVLDTHNDNPPDNDNWHTDVTFIETPPAGAILAAKELPSTGGDTLWTSGIAAYEALSVPFRQLLSGLRAEHDFRKAFPEYKYRKTEEEHQRWREAVAKNPPLLHPVVRTHPVSGKQALFVNEGFTTRIVDVSEKESEALLSFLFAHITKPEFQVRWRWQPNDIAIWDNRVTQHYANADYLPQRRIMHRATILGDKPFYRAG,seq_ebb9d44427204c28,2-pentanol,0.5931066740364621,0.3813653567292257,-0.0941078298258167,0.8445002211958358,1.279208203308495,-0.531363108100053,0.4953418702406329,1.0968979560699397,1.1704176105278503,0.1769741712785569,0.4839098012992768,1.009287844369902,3.9183811093445855,0.5931066740364621,0.6175478578452246,0.2425025699861048,0.5679417754306862 +fold1_WT_idx000519,test,CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C=O)C(C)(C)CCC1,MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF,seq_e2e2d86ad934a8ff,heptan-2-ol,-1.2200807082176135,1.5300116929471184,0.0973549327222073,-1.3501750628685096,-1.587403895446922,-0.879804946926095,-1.924518395228994,-1.6158206076043444,-0.9168455146794832,-0.6491467467702031,-1.6293288746539,-1.7451179707198905,0.060244761828815725,-1.2200807082176135,1.2369364142699972,1.0854922348967662,0.5930584296053316 +fold1_MD_idx000524,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MGKKVAIIGAGVSGLASIRSCLEEGLEPTCFEKSNDIGGLWKFSDHAEEGRASIYKSVFSNSSKEMMCFPDFPFPDDFPNFMHNSKIQEYIIAFAKEKNLLKYIQFKTFVSSVNKHPDFATTGQWDVTTERDGKKESAVFDAVMVCSGHHVYLNLPKESFPGLNHFKGKCFHSRDYKEPGVFNGKRVLVVGLGNSGCDIATELSRTAEQVMISSRSGSWVMSRVWDNGYPWDMLLVTRFGTFLKNNLPTAISDWLYVKQMNARFKHENYGLMPLNGVLRKEPVFNDELPASILCGIVSVKPNVKEFTETSAIFEDGTIFEGIDCVIFATGYSFAYPFLDESIIKSRNNEIILFKGVFPPLLEKSTIAVIGFVQSLGAAIPTVDLQSRWAAQVIKGTCTLPSMEDMMNDINEKMEKKRKWFGKSETIQTDYIVYMDELSSFIGAKPNIPWLFLTDPKLAMEVYFGPCSPYQFRLVGPGQWPGARNAILTQWDRSLKPMQTRVVGRLQKPCFFFHWLKLFAIPILLIAVFLVLT,seq_c35a1f3125ae80dc,amp,0.0952598325085961,0.148700137005895,-0.2408066671165413,0.1214551419864145,-0.0327430720590157,0.0129315955253154,0.0335435930505628,0.4749605171902556,0.2357190405439378,0.0363808483048199,0.076401593309183,0.2347557343510291,1.2452594107934545,0.0952598325085961,0.38561656733845734,0.3404732050525586,0.18104732433022416 +fold1_MD_idx000529,test,CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1,MGKKVAIIGAGVSGLASIRSCLEEGLEPTCFEKSNDIGGLWKFSDHAEEGRASIYKSVFSNSSKEMMCFPDFPFPDDFPNFMHNSKIQEYIIAFAKEKNLLKYIQFKTFVSSVNKHPDFATTGQWDVTTERDGKKESAVFDAVMVCSGHHVYPNLPKESFPGLNHFKGKCFHSRDYKEPGVFNGKRVLVVGLGNSGCDIATELSRTAEQVMISSRSGSWVMSRVWDNGYPWDMLLVTRFGTFLKNNLPTAISDWLYVKQMNARFKHENYGLMPLNGVLRKEPVFNDELPASILCGIVSVKPNVKEFTETSAIFEDGTIFEGIDCVIFATGYSFAYPFLDESIIKSRNNEIILFKGVFPPLLEKSTIAVIGFVQSLGAAIPTVDLQSRWAAQVIKGTCTLPSMEDMMNDINEKMEKNRKWFGKSETIQTDYIVYMDELSSFIGAKPNIPWLFLTDPKLAMEVYFGPCSPYQFRLVGPGQWPGARNAILTQWDRSLKPMQTRVVGRLQKPCFFFHWLKLFAIPILLIAVFLVLT,seq_b2c23525ddf525f8,nad+,1.359306457132954,0.382542708898359,1.152219957891311,1.3545799383698358,0.698089552743135,0.5745514637211431,2.093004709928389,0.9777860758762308,1.6076572738031412,1.791657757651279,2.002867973913508,1.3406498674315674,22.87212190773904,1.359306457132954,0.6185003709767352,0.37181655955726717,0.49426223296682925 +fold1_WT_idx000546,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MDSKHQCVKLNDGHFMPVLGFGTYAPPEVPRSKALEVTKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSTFHRPELVRPALENSLKKAQLDYVDLYLIHSPMSLKPGEELSPTDENGKVIFDIVDLCTTWEAMEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNRSKLLDFCKSKDIVLVAYSALGSQRDKRWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTAEDMKAIDGLDRNLHYFNSDSFASHPNYPYSDEY,seq_b2bd51a004a23e53,1-pentanol,-1.059453182463049,1.6889016321328034,-1.243347981611318,-0.9884893179304736,-1.1550625678281023,-1.424686257327136,-1.322254649085215,-0.770605778249475,-0.8415696825654878,-0.8905309593227752,-0.568359118404221,-1.38962551230629,0.08720609055740433,-1.059453182463049,1.2995774821582604,1.269997412699507,0.2756958539212393 +fold1_MD_idx000554,test,Clc1cccc2[nH]ccc12,MLASGMLLVALLVCLTVMVLMSVWQQRKSKGKLPPGPTPLPFIGNYLQLNTEQMYNSLMKISERYGPVFTIHLGPRRVVVLCGHDAVREALVDQAEEFSGRGEQATFDWVFKGYGVVFSNGERAKQLRRFSIATLRDFGVGKRGIEERIQEEAGFLIDALRGTGGANIDPTFFLSRTVSNVISSIVFGDRFDYKDKEFLSLLRMMLGIFQFTSTSTGQLYEMFSSVMKHLPGPQQQAFQCLQGLEDFIAKKVEHNQRTLDPNSPRDFIDSFLIRMQEEEKNPNTEFYLKNLVMTTLQLFIGGTETVSTTLRYGFLLLMKHPEVEAKVHEEIDRVIGKNRQPKFEDRAKMPYMEAVIHEIQRFGDVVPMSLARRVKKDTKFRDFFLPKGTEVYPMLGSVLRDPSFFSNPQDFNPQHFLNEKGQFKKSDAFVPFSIGKRNCFGEGLARMELFLFFTTVMQNFRLKSSQSPKDIDVSPKHVGFATIPRNYTMSFLPR,seq_48f7bf681f3d8c4d,"1,6-hexanediol",1.7196747334669866,0.1044558712722518,1.731961119389663,1.7201641368742235,1.4766727448620407,1.774499310545676,2.086623546123647,1.6912784774554757,2.036918816391088,1.2400977779321476,1.994971757376684,1.4435596477192223,52.44145508252097,1.7196747334669866,0.32319633548704074,0.1908476309423074,0.26083146481197517 +fold1_WT_idx000565,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,METYAVFGNPIAHSKSPFIHQQFAQQLNIEHPYGRVLAPINDFINTLNAFFSAGGKGANVTVPFKEEAFARADELTERAALAGAVNTLMRLEDGRLLGDNTDGVGLLSDLERLSFIRPGLRILLIGAGGASRGVLLPLLSLDCAVTITNRTVSRAEELAKLFAHTGSIQALSMDELEGHEFDLIINATSSGISGDIPAIPSSLIHPGIYCYDMFYQKGKTPFLAWCEQRGSKRNADGLGMLVAQAAHAFLLWHGVLPDVEPVIKQLQEELSA,seq_ee87ce10dfde5b3b,nadh,2.0632327849421035,0.2221052753665535,2.0005602362031096,1.8947011854219469,2.4053452679439813,2.125663032659244,2.1038501720940728,1.9573061918311072,2.0326955061985856,2.323368910486301,1.879780606365855,1.9090567402168324,115.67320927130467,2.0632327849421035,0.4712804635952497,0.43919073525550095,0.17092914740408072 +fold1_MD_idx000578,test,C=C(C)[C@@H]1CC=C2CCC[C@@H](C)[C@@]2(C)C1,MQFFSLVSIFLFLSFLFLLRKWKNSNSQSKKLPPGPWKIPILGSMLHMIGGEPHHVLRDLAKKYGPLMHLQLGEISAVVVTSRDMAKEVLKTHDVVFASRPKIVAMDIICYNQSDIAFSPYGDHWRQMRKICVMELLNAKNVRSFSSIRRDEVVRLIDSIRSDSSSGELVNFTQRIIWFASSMTCRSAFGQVLKGQDIFAKKIREVIGLAEGFDVVDIFPTYKFLHVLSGMKRKLLNAHLKVDAIVEDVINEHKKNLAAGKSNGALGGEDLIDVLLRLMNDTSLQFPITNDNIKAVIVDMFAAGTETSSTTTVWAMAEMMKNPSVFTKAQAEVREAFRDKVSFDENDVEELKYLKLVIKETLRLHPPCPLLVPRECREDTDINGYTIPAKTKVMVNVWALGRDPKYWDDAESFKPERFEQCSVDFFGNNFEFLPFGGGRRICPGMSFGLANLYLPLAQLLYHFDWKLPTGIMPRDLDLTELSGITIARKGGLYLNATPYQPSRE,seq_f8a27c625c9d7c19,nadp+,-0.5251137567673013,0.1009124521824855,-0.6228279146940386,-0.5522170883796599,-0.6923819934683156,-0.3511501068942314,-0.2657492906550694,-0.605602183850941,-0.3096662265428155,-0.4300905902894117,-0.5039414791556863,-0.9175106937428432,0.29846007462107577,-0.5251137567673013,0.3176672035046827,0.2563163835934722,0.18765490583528455 +fold1_WT_idx000579,test,CC(=O)C(=O)[O-],VLVGSGMIGGVMATLIVQKNLGDVVMFDIVKNMPYGKALDTSHMNVMAYSNCKVTGSNSYEDLKGADVVIVTAGFTKVPGKSDKEWNRDDLLPLNNKIMIEIGGHVKNYCPNAFIIVVTNPVDVMVQLLHKHSGVPKNKIVGLGGVLDTSRLKYYISQKLNVCPRDVNALIVAAHGNKMVPLKRYITVGGIPLQEFINNKKITDAELDAIFDRTVNTALEIVNLHASPYVAPAAAIIEMAESYIKDLKKVLICSTLLEGQYGHSDIFGGTPLVLGANGVEQVIELQLNSEEKKKFDEAI,seq_bc2aad92fa799b4e,nadp+,2.1496010995538275,1.6912102785552623,0.6694908313623349,2.365877711628375,2.172522351533001,0.4837950260840978,2.378602543348672,3.4819333052726997,2.94201219377236,2.671221258237502,2.061534817913457,2.269020956385775,141.1240721409522,2.1496010995538275,1.3004654084424017,0.9565351575559573,0.8810509468326235 +fold1_WT_idx000580,test,CC(=O)Oc1c(-c2c(C)cc3c(C(C)C)c(O)c(O)c(C#N)c3c2OC(C)=O)c(C)cc2c(C(C)C)c(O)c(O)c(C#N)c12,VLVGSGMIGGVMATLIVQKNLGDVVMFDVVKNMPQGKALDTSHSNVMAYSNCKVTGSNSYDDLKGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNLCPNAFIIVVTNPVDVMVQLLFEHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNALIVGAHGNKMVLLKRYITVGGIPLQEFINNKKITDEEVEGIFDRTVNTALEIVNLLASPYVAPAAAIIEMAESYLKDIKKVLVCSTLLEGQYGHSNIFGGTPLVIGGTGVEQVIELQLNAEEKTKFDEAV,seq_2a8cf2231821c4a6,dimethylglyoxal,3.270558375636244,1.9087725307406984,3.7644199744763305,2.6443664438089978,3.1489640406884023,2.77125531766044,3.2120096486601653,3.651505032802233,3.4184781268190414,3.7151939389471136,3.5134744096395107,2.865916822860205,1864.4827756196635,3.270558375636244,1.3815833419452836,1.326527370065204,0.3861316708178595 +fold1_MD_idx000584,test,C=C(C)[C@@H]1CC=C2CCC[C@@H](C)[C@@]2(C)C1,MQFFSLVSIFLFLSFLFLLRKWKNSNSQSKKLPPGPWKLPLLGSMLHMVGGLPHHVLRDLAKKYGPLMHLQLGEVSAVVVTSPDMAKEVLKTHDIAFASRPKLLAPEIVCYNRSDIAFCPYGDYWRQMRKICVLEVLSAKNVRSFSSIRRDEVLRLVNFVRSSTSEPVNFTERLFLFTSSMTCRSAFGKVFKEQETFIQLIKEVIGLAGGFDVADIFPSLKFLHVLTGMEGKIMKAHHKVDAIVEDVINEHKKNLAMGKTNGALGGEDLIDVLLRLMNDGGLQFPITNDNIKAIIFDMFAAGTETSSSTLVWAMVQMMRNPTILAKAQAEVREAFKGKETFDENDVEELKYLKLVIKETLRLHPPVPLLVPRECREETEINGYTIPVKTKVMVNVWALGRDPKYWDDADNFKPERFEQCSVDFIGNNFEYLPFGGGRRICPGISFGLANVYLPLAQLLYHFDWKLPTGMEPKDLDLTELIGVTIARKSDLMLVATPYQPSRE,seq_c17762e8b7ef103b,"2,3-pentanedione",-0.3691598499264222,0.2451209216618483,-0.2871157810593016,-0.4400237187905916,-0.2079979629945682,-0.4498546038591856,-0.0348160874922712,-0.4682178426190967,-0.1968328409141658,-0.3641096608916706,-0.5228055913849575,-0.7198244092584124,0.42740554286883203,-0.3691598499264222,0.495096881086771,0.4592470484914348,0.18496775425396203 +fold1_WT_idx000587,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MAPKAKIVLVGSGMIGGVMATLIVQKNLGDVVLFDIVKNMPHGKALDTSHTNVMAYSNCKVSGSNTYDDLAGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKKNCPNAFIIVVTNPVDVMVQLLHQHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNAHIVGAHGNKMVLLKRYITVGGIPLQEFINNKLISDAELEAIFDRTVNTALEIVNLHASPYVAPAAAIIEMAESYLKDLKKVLICSTLLEGQYGHSDIFGGTPVVLGANGVEQVIELQLNSEEKAKFDEAIAETKRMKALA,seq_dee04a943621a3e6,"2,3-hexanedione",3.023764311888496,1.842208924273052,3.190660464050943,2.745265196230867,3.656857695307004,2.5148713570125367,3.734261543455637,2.900518665937519,3.228123531903188,2.604473005802407,2.6511055590863823,3.011506100098471,1056.2441384735678,3.023764311888496,1.3572799726928308,1.2953881805381726,0.4051893211759836 +fold1_MD_idx000591,test,N[C@@H](Cc1ccccc1)C(=O)O,MAAVVLENGVLSRKLSDFGQETSYIEDNSNQNGAISLIFSLKEEVGALAKVLRLFEENDINLTHIESRPSRLNKDEYEFFTYLDKRTKPVLGSIIKSLRNDIGATVHELSRDKEKNTVPWFPRTIQELDRFANQILSYGAELDADHPGFKDPVYRARRKQFADIAYNYRHGQPIPRVEYTEEEKQTWGTVFRTLKALYKTHACYEHNHIFPLLEKYCGFREDNIPQLEDVSQFLQTCTGFRLRPVAGLLSSRDFLGGLAFRVFHCTQYIRHGSKPMYTPEPDICHELLGHVPLFSDRSFAQFSQEIGLASLGAPDEYIEKLATIYWFTVEFGLCKEGDSIKAYGAGLLSSFGELQYCLSDKPKLLPLELEKTACQEYSDTEFQPLYYVAESFSDAKEKVRTFAATIPRPFSVRYDPYTQRVEVLDNTQQLKILADSINSEVGILCNALQKIKS,seq_750fd9d0f970b62e,"3,4-hexanedione",1.974716311444396,0.9732833636681582,2.263418553356468,2.865460705757249,2.3173990079595184,2.501086197242826,3.0474343229588245,0.773140546277569,1.3788701384094293,1.1143685042372686,1.2049418261741005,2.281043312070708,94.34444010035035,1.974716311444396,0.9865512473602971,0.639174008904799,0.751491816328512 +fold1_MD_idx000596,test,N[C@@H](Cc1ccccc1)C(=O)O,MPTPSAPSPQPKGFRRAVSEQDAKQAEAVTSPRFIGRRQSLIEDARKEREAAAAAAAAAVASSEPGNPLEAVVFEERDGNAVLNLLFSLRGTKPSSLSRAVKVFETFEAKIHHLETRPAQRPLAGSPHLEYFVRFEVPSGDLAALLSSVRRVSDDVRSAREDKVPWFPRKVSELDKCHHLVTKFDPDLDLDHPGFSDQVYRQRRKLIAEIAFQYKHGEPIPHVEYTAEEIATWKEVYVTLKGLYATHACREHLEGFQLLERYCGYREDSIPQLEDVSRFLKERTGFQLRPVAGLLSARDFLASLAFRVFQCTQYIRHASSPMHSPEPDCCHELLGHVPMLADRTFAQFSQDIGLASLGASDEEIEKLSTVFWFTVEFGLCKQNGELKAYGAGLLSSYGELLHSLSEEPEVRAFDPDTAAVQPYQDQTYQPVYFVSESFNDAKDKLRNYASRIQRPFSVKFDPYTLAIDVLDSPHTIQRSLEGVQDELHTLAHALSAIS,seq_ba9dc9851eb0d88a,"1-phenyl-1,2-propanedione",2.418864495330376,1.0903901123791702,3.546264515004778,2.4422064123973843,3.013075556680382,2.550417658879573,3.2650312229776515,0.8903297209432779,2.212780205820715,3.173684473732381,0.8970324592406349,2.1978227276269875,262.3399885969434,2.418864495330376,1.044217464122857,0.568547238429938,0.8758676555581107 +fold1_MD_idx000597,test,N[C@@H](Cc1ccc(O)cc1)C(=O)O,MPTPSAPSPQPKGFRRAVSEQDAKQAEAVTSPRFIGRRQSLIEDARKEREAAAAAAAAAVASSEPGNPLEAVVFEERDGNAVLNLLFSLRGTKPSSLSRAVKVFETFEAKIHHLETRPAQRPLAGSPHLEYFVRFEVPSGDLAALLSSVRRVSDDVRSAREDKVPWFPRKVSELDKCHHLVTKFDPDLDLDHPGFSDQVYRQRRKLIAEIAFQYKHGEPIPHVEYTAEEIATWKEVYVTLKGLYATHACREHLEGFQLLERYCGYREDSIPQLEDVSRFLKERTGFQLRPVAGLLSARDFLASLAFRVFHCTQYIRHASSPMHSPEPDCCHELLGHVPMLADRTFAQFSQDIGLASLGASDEEIEKLSTVYWFTVEFGLCKQNGELKAYGAGLLSSYGELLHSLSEEPEVRAFDPDTAAVQPYQDQTYQPVYFVSESFNDAKDKLRNYASRIQRPFSVKFDPYTLAIDVLDSPHTIQRSLEGVQDELHTLAHALSAIS,seq_686a42d7076aaecb,propioin,2.3318494201433007,0.7954792956698356,3.132879995022982,2.1328982473935723,2.457772975008578,2.30823011927934,3.333205313787796,1.1695576293797154,2.0602323081925,3.204259636253596,1.5365998784106394,1.9828580987042856,214.70859011359494,2.3318494201433007,0.8918964601733967,0.5757098872928732,0.6812029222948641 +fold1_MD_idx000599,test,N[C@@H](Cc1ccc(O)cc1)C(=O)O,MAAVVLENGVLSRKLSDFGQETSYIEDNSNQNGAISLIFSLKEEVGALAKVLRLFEENDINLTHIESRPSRLNKDEYEFFTYLDKRTKPVLGSIIKSLRNDIGATVHELSRDKEKNTVPWFPRTIQELDRFANQILSYGAELDADHPGFKDPVYRARRKQFADIAYNYRHGQPIPRVEYTEEEKQTWGTVFRTLKALYKTHACYEHNHIFPLLEKYCGFREDNIPQLEDVSQFLQTCTGFRLRPVAGLLSSRDFLGGLAFRVFQCTQYIRHGSKPMHTPEPDICHELLGHVPLFSDRSFAQFSQEIGLASLGAPDEYIEKLATIYWFTVEFGLCKEGDSIKAYGAGLLSSFGELQYCLSDKPKLLPLELEKTACQEYSDTEFQPLYYVAESFSDAKEKVRTFAATIPRPFSVRYDPYTQRVEVLDNTQQLKILADSINSEVGILCNALQKIKS,seq_036201d2018746a0,acetoin,1.7680976421089585,0.804710556744543,1.9525543586806655,2.363373543198758,1.4951239547465842,2.061639348893659,2.6433547510110764,0.7588667464453155,1.0324140401021544,1.6551053378122988,1.6321786902045088,2.0863656499945664,58.62699603416974,1.7680976421089585,0.8970566073245004,0.7099055151396185,0.5484019660056808 +fold1_WT_idx000602,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MKNNGGARVVVIGAGFVGASYVFALMNQGIADEIVLIDANESKAIGDAMDFNHGKVFAPKPVDIWHGDYDDCRDADLVVICAGANQKPGETRLDLVDKNIAIFRSIVESVMASGFQGLFLVATNPVDILTYATWKFSGLPHERVIGSGTILDTARFRFLLGEYFSVAPQNVHAYIIGEHGDTELPVWSQAYIGVMPIRKLVESKGEEAQKDLERIFVNVRDAAYQIIEKKGATYYGIAMGLARVTRAILHNENAILTVSAYLDGLYGERDVYIGVPAVINRNGIREVIEIELNDDEKNRFHHSAATLKSVLARAFTR,seq_887bac72978c3dab,acetoin,1.6257489334181756,1.2041174924947335,1.7926004759156418,1.5542974905435265,1.7478083541475076,2.20015542944398,2.1130542691158225,1.283323700387259,2.119946849000678,0.4310941559965464,2.228021141001669,0.7871874686291247,42.242433923783715,1.6257489334181756,1.0973228752262179,0.9258141587005743,0.5890548667520552 +fold1_WT_idx000614,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MKVFNKKVAIIGTGFVGTSIAYSMINQGIANELILVDIDKAKSEGEAIDLLDGVSWGQENVNVWAGDYQDCQDADIVVITAGANQKPGQSRLDLVSINAEIMKTIVNNIMKSGFDGILVIASNPVDVLTYVAWQASGLPVSRVIGTGTTLDTTRFRKELSQRLAIDPRNVHGYIIGEHGDSEVAVWSHTMIGTKPILEIVDTTERLTSDDLPIISDKVKNTAYEIIDRKQATYYGIGMSTARIVKAILNNEQAILPVSAYLDGQYGQQDVFTGIPAVVGNQGVTDIIELNLNAAEKELFQKSVTQLKQVMASLQPNA,seq_5e4dc3cd0b8baf57,nadh,2.1191545955794084,1.0851484086319374,0.9425516000057516,2.300739097046363,2.4454202178809896,2.257632052473351,1.4890158047769084,1.7570517870423972,3.5176737503113387,1.4120406231598372,2.711219525600071,2.3582014974970766,131.56930954261148,2.1191545955794084,1.0417045687871094,0.7692039810833979,0.7024767925827792 +fold1_MD_idx000622,test,CCCCCC(/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)OO,MSRQSISLRFPLLLLLLSPSPVFSADPGAPAPVNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPEIWTWLRTTLRPSPSFIHFLLTHGRWLWDFVNATFIRDTLMRLVLTVRSNLIPSPPTYNIAHDYISWESFSNVSYYTRILPSVPRDCPTPMDTKGKKQLPDAEFLSRRFLLRRKFIPDPQSTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDNLERQYQLRLFKDGKLKYQMLNGEVYPPSVEEAPVLMHYPRGIPPQSQMAVGQEVFGALPGLMLYATIWLREHNRVCDLLKAEHPTWGDEQLFQTARLILIGETIKIVIEEYVQQLSGYFLQLKFDPELLFGAQFQYRNRIAMEFNQLYHWHPLMPDSFRVGPQDYSYEQFLANTSMLVDYGVEALVDAFSRQPAGRIGGGRNIDHHILHVAVDVIKESRVLRLQPFNEYRKRFGMKPYTSFQELTGEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEMGAPFSLKGLLGNPICSPEYWKASTFGGEVGFNLVKTATLKKLVCLNTKTCPYVSFHVPDPRQEDRPGVERPPTEL,seq_fda890009aa00dae,dihydroxyacetone,1.9111540160871436,0.1515582214890534,1.328360664344273,2.200091974862278,2.4744861957270503,1.5681307882717697,1.6236092384583722,1.7235634326319265,2.2762488111842942,2.018898809232202,1.5973468988624688,2.300803347296801,81.49932580309672,1.9111540160871436,0.3893047925328603,0.12015157779339947,0.37029963521830545 +fold1_WT_idx000622,test,CC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MTGTVSRRKKIAMIGSGMIGGTMGYLCVLRELADVVLFDVVTGMPEGKALDDSQATSIADTNVSVTSANQYEKIAGSDVVIITAGLTKVPGKSDKEWSRNDLLPFNAKIIREVAQGVKKYCPLAFVIVVTNPLDCMVKCFHEASGLPKNMVCGMANVLDSARFRRFIADQLEISPRDIQATVIGTHGDHMLPLARYVTVSGFPLREFIKKGKMTEAKLAEIVERTKKAGGEIVRLLGQGSAYYAPALSAITMAQAFLKDEKRVLPCSVYCQGEYGLHDMFIGLPAVIGGGGIEQVIELELTHEEQECFRKSVDDVVELNKSLAALG,seq_d6f7a0b08fc2a3d9,dihydroxyacetone,1.1542697864186882,1.0971217901547414,0.6970585649783638,1.3305301546117776,1.905916235715538,1.9721600341719605,1.0599457013300937,1.0969074543654764,0.6446891406486843,0.2383144622317236,1.2394990123436018,1.357677103789662,14.264934649839937,1.1542697864186882,1.047435816723269,0.9131110897750835,0.5131763126689509 +fold1_WT_idx000624,test,O=C([O-])C(=O)CO,MAPKAKIVLVGSGMIGGVMATLIVQKNLGDVVLFDIVKNMPHGKALDTSHTNVMAYSNCKVSGSNTYDDLAGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKKNCPNAFIIVVTNPVDVMVQLLHQHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNAHIVGAHGNKMVLLKRYITVGGIPLQEFINNKLISDAELEAIFDRTVNTALEIVNLHASPYVAPAAAIIEMAESYLKDLKKVLICSTLLEGQYGHSDIFGGTPVVLGANGVEQVIELQLNSEEKAKFDEAIAETKRMKALA,seq_dee04a943621a3e6,glyceraldehyde,2.4543831004660035,1.5673572650778853,2.3782875579877776,2.5409291102846763,2.6334864695118867,0.8939271755132361,3.013750084851391,2.983031105206131,3.151472784213252,2.5120017777158767,2.071998856378784,2.364946082997021,284.6971374542648,2.4543831004660035,1.251941398420024,1.0934971619233218,0.6096074326511496 +fold1_WT_idx000629,test,C[C@H](O)C(=O)[O-],MATLKEKLIAPVAEEEATVPNNKITVVGVGQVGMACAISILGKSLADELALVDVLEDKLKGEMMDLQHGSLFLQTPKIVADKDYSVTANSKIVVVTAGVRQQEGESRLNLVQRNVNVFKFIIPQIVKYSPDCIIIVVSNPVDILTYVTWKLSGLPKHRVIGSGCNLDSARFRYLMAEKLGIHPSSCHGWILGEHGDSSVAVWSGVNVAGVSLQELNPEMGTDNDSENWKEVHKMVVESAYEVIKLKGYTNWAIGLSVADLIESMLKNLSRIHPVSTMVKGMYGIENEVFLSLPCILNARGLTSVINQKLKDDEVAQLKKSADTLWDIQKDLKDL,seq_ba6763e9f8d23bbf,l-erythrulose,3.7742476868158383,0.9638038501613196,2.9537946553333656,4.297258838556853,4.706367036916604,1.7933660086983396,4.72490373146098,3.535243110589829,4.524693585745714,4.126878512674281,3.329842419874768,3.75012896830766,5946.311919711315,3.7742476868158383,0.9817351222001379,0.45300668331207267,0.8709700310779442 +fold1_MD_idx000631,test,COc1ccccc1O,MSRQSISLRFPLLLLLLSPSPVFSADPGAPAPVNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPEIWTWLRTTLRPSPSFIHFLLTHGRWLWDFVNATFIRDTLMRLVLTVRSNLIPSPPTYNIAHDYISWESFSNVSYYTRILPSVPRDCPTPMDTKGKKQLPDAEFLSRRFLLRRKFIPDPQSTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDNLERQYQLRLFKDGKLKYQMLNGEVYPPSVEEAPVLMHYPRGIPPQSQMAVGQEVFGLLPGLMLYATIWLREHNRVCDLLKAEHPTWGDEQLFQTARLILIGETIKIVIEEYVQQLSGYFLQLKFDPELLFGAQFQYRNRIAMEFNQLYHWHPLMPDSFRVGPQDYSYEQFLANTSMLVDYGVEALVDAFSRQPAGRIGGGRNIDHHILHVAVDVIKESRVLRLQPFNEYRKRFGMKPYTSFQELTGEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEMGAPFSLKGLLGNPICSPEYWKASTFGGEVGFNLVKTATLKKLVCLNTKTCPYVSFHVPDPRQEDRPGVERPPTEL,seq_b4d78790bd5d5898,d-erythrose,1.927814237808399,0.0437559892321153,2.0785965415383307,1.8785504030412885,1.946963095013664,2.016068118245017,1.8500842599636371,1.95482281024722,1.8905103981890317,1.680251901193743,1.934142683586446,2.0481521670656093,84.68651042940353,1.927814237808399,0.20917932314670898,0.17896113315394294,0.10830005564343911 +fold1_WT_idx000637,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MTKIFAYAIREDEKPFLKEWEDAHKDVEVEYTDKLLTPETVALAKGADGVVVYQQLDYTAETLQALADNGITKMSLRNVGVDNIDMAKAKELGFQITNVPVYSPNAIAEHAAIQAARILRQDKAMDEKVARHDLRWAPTIGREVRDQVVGVIGTGHIGQVFMQIMEGFGAKVIAYDIFRNPELEKKGYYVDSLDDLYKQADVISLHVPDVPANVHMINDESIAKMKQDVVIVNVSRGPLVDTDAVIRGLDSGKIFGYAMDVYEGEVGIFNEDWEGKEFPDARLADLIARPNVLVTPHTAFYTTHAVRNMVVKAFDNNLELVEGKEAETPVKVG,seq_9e6226e2d4addfd6,d-threose,1.753092410737127,0.5858489839291665,1.7270532357083583,2.028792850506722,1.23405375388967,1.396843598947255,1.0323909221956742,1.8717841355682852,1.7554564214972674,2.391574529670112,1.6967843559212374,2.396190303466684,56.635978828423866,1.753092410737127,0.7654077239806027,0.6346320085229703,0.4278915723489621 +fold1_WT_idx000638,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MKIIAYAVRDDERPFFDTWMKENPDVEVKLVPELLTEDNVDLAKGFDGADVYQQKDYTAEVLNKLADEGVKNISLRNVGVDNLDVPTVKARGLNISNVPAYSPNAIAELSVTQLMQLLRQTPLFNKKLAKQDFRWAPDIAKELNTMTVGVIGTGRIGRAAIDIFKGFGAKVIGYDVYRNAELEKEGMYVDTLDELYAQADVITLHVPALKDNYHMLNADAFSKMKDGAYILNFARGTLIDSEDLIKALDSGKVAGAALDTYEYETKIFNKDLEGQTIDDKVFMNLFNRDNVLITPHTAFYTETAVHNMVHVSMNSNKQFIETGKADTQVKFD,seq_14d85c7f6dddf899,d-threose,1.743500578745741,0.2813887726052719,1.8403924180066729,1.7240953371819936,1.662317875987649,1.5211603741507376,1.8952041475217392,1.716607050060297,2.0338060608369646,1.5526231051470454,1.828151850170871,1.6606475683934403,55.39882821891558,1.743500578745741,0.5304609058217881,0.5088829098848037,0.1497563241818078 +fold1_WT_idx000644,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MTKVFAYAIRKDEEPFLNEWKEAHKDIDVDYTDKLLTPETAKLAKGADGVVVYQQLDYTADTLQALADAGVTKMSLRNVGVDNIDMDKAKELGFQITNVPVYSPNAIAEHAAIQAARVLRQDKRMDEKMAKRDLRWAPTIGREVRDQVVGVVGTGHIGQVFMRIMEGFGAKVIAYDIFKNPELEKKGYYVDSLDDLYKQADVISLHVPDVPANVHMINDKSIAEMKDGVVIVNCSRGRLVDTDAVIRGLDSGKIFGFVMDTYEDEVGVFNKDWEGKEFPDKRLADLIDRPNVLVTPHTAFYTTHAVRNMVVKAFNNNLKLINGEKPDSPVALNKNKF,seq_9b2db7df90abad82,l-threose,1.2052188267446655,0.59369566088938,1.599271820452222,0.9157794123566,1.3031762321039213,1.299692819242026,0.9431075409002346,0.5332407159137679,1.8935416971562995,1.1290638966087267,1.5441451055762614,0.8911690271365986,16.040534170081905,1.2052188267446655,0.7705164896933614,0.6682843354354786,0.38352536800183196 +fold1_MD_idx000646,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MKNVGFIGWRGMVGSVLMQRMVEERDFDAIRPVFFSTSDLGQAAPSFGGTTGTLQDAFDLEALKALDIIVTCQGGDYTNEIYPKLRESGWQGYWIDAASSLRMKDDAIIILDPVNQDVITDGLNNGIRTFVGGNCTVSLMLMSLGGLFANDLVDWVSVATYQAASGGGARHMRELLTQMGHLYGHVADELATPSSAILDIERKVTTLTRSGELPVDNFGVPLAGSLIPWIDKQLDNGQSREEWKGQAETNKILNTSSVIPVDGLCVRVGALRCHSQAFTIKLKKDVSIPTVEELLAAHNPWAKVVPNDREITMRELTPAAVTGTLTTPVGRLRKLNMGPEFLSAFTVGDQLLWGAAEPLRRMLRQLA,seq_9f7bb865f693ae93,l-threose,0.8862612105898441,0.6618631679271839,1.943594531960892,0.2601215044692621,1.0667608216202595,-0.1161513348658579,0.3336608890253626,1.5280938812462048,-0.1518400614366523,1.297873572406283,1.5860551162651424,1.114443185207544,7.695931803272723,0.8862612105898441,0.8135497329156859,0.39560613878977224,0.7108860322717218 +fold1_WT_idx000649,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MDVTAKYELIGLMAYPIRHSLSPEMQNKALEKAGLPFTYMAFEVDNDSFPGAIEGLKALKMRGTGVSMPNKQLACEYVDELTPAAKLVGAINTIVNDDGYLRGYNTDGTGHIRAIKESGFDIKGKTMVLLGAGGASTAIGAQGAIEGLKEIKLFNRRDEFFDKALAFAQRVNENTDCVVTVTDLADQQAFAEALASADILTNGTKVGMKPLENESLVNDISLLHPGLLVTECVYNPHMTKLLQQAQQAGCKTIDGYGMLLWQGAEQFTLWTGKDFPLEYVKQVMGFGA,seq_a5f65f831ba2bad5,d-ribulose,-0.273321585476507,0.7161696428523324,-0.8330114696402481,0.0048494908800257,-0.3515690264837757,-0.3088660821700987,0.5163481713539023,-0.2181703888681231,-0.4565735290423921,-0.5162745434820571,0.1166421418018873,-0.6865906191141903,0.5329401189509319,-0.273321585476507,0.846268067962116,0.7564117955436989,0.3794875998167659 +fold1_MD_idx000655,test,O=P(=O)[O-],MLPKLVITHRVHDEILQLLAPHCELMTNQTDSTLTREEILRRCRDAQAMMAFMPDRVDADFLQACPELRVVGCALKGFDNFDVDACTARGVWLTFVPDLLTVPTAELAIGLAVGLGRHLRAADAFVRSGEFQGWQPQFYGTGLDNATVGILGMGAIGLAMADRLQGWGATLQYHERKALDTQTEQRLGLRQVACSELFASSDFILLALPLNADTQHLVNAELLALVRPGALLVNPCRGSVVDEAAVLAALERGQLGGYAADVFEMEDWARADRPRLIDPALLAHPNTLFTPHIGSAVRAVRLEIERCAAQNIIQVLAGARPINAANRLPKAEPAAC,seq_d5ef3b30f3ca938b,d-xylulose,3.2080554933093595,0.651595049821621,4.319951310909756,3.3247131413676505,3.530521413392767,3.475420756667913,3.943723128482449,3.2458603804506225,2.15484010575258,2.368825962671315,2.1102386958346235,3.6064600375639135,1614.5648496217145,3.2080554933093595,0.8072143766197558,0.3701929078450603,0.7173229822073455 +fold1_WT_idx000655,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MNRWGLIGASTIAREWVIGAIRATGGEVVSMMSTSAERGAAYATENGIGKSVTSVEELVGDPDVDAVYVSTTNELHREQTLAAIRAGKHVLCEKPLAMTLEDAREMVVAAREAGVVLGTNHHLRNAAAHRAMRDAIAEGRIGRPIAARVFHAVYLPPHLQGWRLERPEAGGGVILDITVHDADTLRFVLNDDPAEAVAISHSAGMGKEGVEDGVMGGVRFQSGVIAQFHDAFTTKFAETGFEVHGTEGSLIGRNVMTQKPVGTVTLRNAEGESQLPLDPANLYETALAAFHSAIEGHGQPSATGEDGVWSLATGLAVVKAAATGQAAEIETGL,seq_c0bbb080a3ffc717,d-xylulose,2.4102264271016125,0.2807229928722954,2.513037141658696,2.413815758391068,2.503772772730189,2.378554305931547,2.3872542473504,2.2247122531041037,2.4312748190910205,2.3833201627434617,2.3150730693267825,2.5514497406888563,257.17362534347467,2.4102264271016125,0.5298329858288321,0.5217072515210328,0.09243666254611978 +fold1_MD_idx000680,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MDLSAASHRIPLSDGNSIPIIGLGTYSEPKSTPKGACATSVKVAIDTGYRHIDGAYIYQNEHEVGEAIREKIAEGKVRREDIFYCGKLWATNHVPEMVRPTLERTLRVLQLDYVDLYIIEVPMAFKPGDEIYPRDENGKWLYHKSNLCATWEAMEACKDAGLVKSLGVSNFNRRQLELILNKPGLKHKPVSNQVECHPYFTQPKLLKFCQQHDIVITAYSPLGTSRNPIWVNVSSPPLLKDALLNSLGKRYNKTAAQIVLRFNIQRGVVVIPKSFNLERIKENFQIFDFSLTEEEMKDIEALNKNVRFFELLMWRDHPEYPFHDEY,seq_e71bfc541e250692,nadp+,-0.9596470622412788,0.1809076755240953,-1.0415663901423011,-0.7890296867505119,-0.6366469898436243,-1.017270446369019,-1.1202749361009148,-1.0244573242276305,-0.8463707477189738,-1.0979180370374515,-1.109344834673431,-0.9135912295489302,0.10973696323981122,-0.9596470622412788,0.4253324294291411,0.39738187632958766,0.15164207822656492 +fold1_MD_idx000684,test,C/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MNKISQRLLFLFLHFYTIVCFIQNNTQKTFHNVLHNEQIRGKEKAFYRKEKRENIFIGNKMKHLNNMNNTHNNNHYMEKEEQDASNIYKIKEENKNEDICFIAGIGDTNGYGWGIAKELSKRNVKIIFGIWPPVYNIFMKNYKNGKFDNDMIIDKDKKMNILDMLPFDASFDTANDIDEETKNNKRYNMLQNYTIEDVANLIHQKYGKINMLVHSLADAKEVQKDLLNTSRKGYLDALSKSSYSLISLCKYFVNIMKPQSSIISLTYHASQKVVPGYGGGMSSAKAALESDTRVLAYHLGRNYNIRINTISAGPLKSRAATAINKLNNTYENNTNQNKNRNSHDVHNIMNNSGEKEEKKNSASQNYTFIDYAIEYSEKYAPLRQKLLSTDIGSVASFLLSRESRAITGQTIYVDNGLNIMFLPDDIYRNENE,seq_b0104d733b792b98,xylitol,0.619269717592992,0.1513948186725293,0.7097754400112994,0.6025644485889508,0.7926088445886503,0.620835588692661,0.7734331907522332,0.7858371566223827,0.0844326756967718,0.7225814299426758,0.5796072174641176,0.521021183570176,4.161689910508155,0.619269717592992,0.38909487104372026,0.3340610695926809,0.19949441208997137 +fold1_MD_idx000687,test,C/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MNKISQRLLFLFLHFYTIVCFIQNNTQKTFHNVLHNEQIRGKEKAFYRKEKRENIFIGNKMKHLNNMNNTHNNNHYMEKEEQDASNIYKIKEENKNEDICFIAGIGDTNGYGWGIAKELSKRNVKIIFGIWPPVYNIFMKNYKNGKFDNDMIIDKDKKMNILDMLPFDASFDTANDIDEETKNNKRYNMLQNYTIEDVANLIHQKYGKINMLVHSLANAKEVQKDLLNTSRKGYLDALSKSSYSLISLCKYFVNIMKPQSSIISLTYHASQKVVPGYGGGMSSAKAALESDTRVLAYHLGRNYNIRINTISAGPLKSRAATAINKLNNTYENNTNQNKNRNSHDVHNIMNNSGEKEEKKNSASQNYTIIDYAIEYSEKYAPLRQKLLSTDIGSVASFLLSRESRAITGQTIYVDNGLNIMFLPDDIYRNENE,seq_f547fadbdbec68db,nad+,0.6202883153036634,0.1429838983839587,0.7044082814167429,0.577190597460117,0.705010627514601,0.5552869809297374,0.8152261635429668,0.8143954356532068,0.0811412925113991,0.7255056368709971,0.5330028606909769,0.6917152764458896,4.171462226473526,0.6202883153036634,0.3781321176308073,0.3192731214877877,0.20260447250592237 +fold1_WT_idx000690,test,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAHVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY,seq_d446e9e7dd34dcb0,nadp+,-3.448371223531791,4.170255742501087,-3.438935984742211,-4.346081491252416,-2.857188755875351,-3.276008091158917,-4.049454992939968,-3.641179859746889,-3.805340642036734,-2.323424727971956,-2.9414807082721985,-3.804616981321273,0.0003561465785282494,-3.448371223531791,2.0421204035269533,1.9581144305421672,0.57969269393672 +fold1_WT_idx000692,test,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEATKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAVEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY,seq_66391f85e632a78f,l-erythrulose,-3.0326654593628035,4.1411190813662095,-3.3058257770433865,-3.896896652159592,-2.6896006305048563,-3.167806293242969,-1.6309956017387963,-3.373448071585062,-3.3577916978652835,-2.064218928151557,-3.1231764381676985,-3.716894503168831,0.0009275440431197253,-3.0326654593628035,2.034973975599248,1.9197123123819384,0.6751471832536965 +fold1_MD_idx000693,test,O=C([O-])/C=C/C(=O)[O-],ADNLAEFHVQNQECDSCHTPDGELSNDSLTYENTQCVSCHGTLEEVAETTKHEHYNAHASHFPGEVACTSCHSAHEKSMVYCDSCHSFDFNMPYAKKWQRDEPTIAELAKDKSERQAALASAPHDTVDVVVVGSGGAGFSAAISATDSGAKVILIEKEPVIGGNAKLAAGGMNAAWTDQQKAKKITDSPELMFEDTMKGGQNINDPALVKVLSSHSKDSVDWMTAMGADLTDVGMMGGASVNRAHRPTGGAGVGAHVVQVLYDNAVKRNIDLRMNTRGIEVLKDDKGTVKGILVKGMYKGYYWVKADAVILATGGFAKNNERVAKLDPSLKGFISTNQPGAVGDGLDVAENAGGALKDMQYIQAHPTLSVKGGVMVTEAVRGNGAILVNREGKRFVNEITTRDKASAAILAQTGKSAYLIFDDSVRKSLSKIDKYIGLGVAPTADSLVKLGKMEGIDGKALTETVARYNSLVSSGKDTDFERPNLPRALNEGNYYAIEVTPGVHYTMGGVMIDTKAEVMNAKKQVIPGLYGAGEVTGGVHGANRLGGNAISDIITFGRLAGEEAAKYSKKN,seq_f18d535562c2a12b,d-erythrose,2.043388970771031,0.7902140349163744,1.5135295628666912,1.8498888238303384,1.8713344832738104,2.9655870627535723,2.7689948227812464,2.370451613357712,1.785317272410669,1.6648201049747218,1.464320485027412,2.179645476434134,110.5067917959632,2.043388970771031,0.8889398376247823,0.7420660094506202,0.4894405709934623 +fold1_WT_idx000696,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MNSPQNVSTKKVTVTGAAGQISYSLLWRIANGEVFGTDTPVELKLLEIPQALGGAEGVAMELLDSAFPLLRNITITADANEAFDGANAAFLVGAKPRGKGEERADLLANNGKIFGPQGKAINDNAADDIRVLVVGNPANTNALIASAAAPDVPASRFNAMMRLDHNRAISQLATKLGRGSAEFNNIVVWGNHSATQFPDITYATVGGEKVTDLVDHDWYVEEFIPRVANRGAEIIEVRGKSSAASAASSAIDHMRDWVQGTEAWSSAAIPSTGAYGIPEGIFVGLPTVSRNGEWEIVEGLEISDFQRARIDANAQELQAEREAVRDLL,seq_76d71add26187636,l-ribulose,1.7716560231278138,0.6904314959684217,2.121017620202253,1.8956163039270268,2.6581772638954466,1.1879540997416818,2.0020078560098087,1.7476894514007602,2.375102197661487,1.6056551723459884,1.7743500231990696,0.3489902428946138,59.10932815547599,1.7716560231278138,0.8309220757498393,0.5631112080118954,0.6110133086765014 +fold1_WT_idx000697,test,O=C([O-])C[C@H](O)C(=O)[O-],MNSPQNVSTKKVTVTGAAGQISYSLLWRIANGEVFGTDTPVELKLLEIPQALGGAEGVAMELLDSAFPLLRNITITADANEAFDGANAAFLVGAKPRGKGEERADLLANNGKIFGPQGKAINDNAADDIRVLVVGNPANTNALIASAAAPDVPASRFNAMMRLDHNRAISQLATKLGRGSAEFNNIVVWGNHSATQFPDITYATVGGEKVTDLVDHDWYVEEFIPRVANRGAEIIEVRGKSSAASAASSAIDHMRDWVQGTEAWSSAAIPSTGAYGIPEGIFVGLPTVSRNGEWEIVEGLEISDFQRARIDANAQELQAEREAVRDLL,seq_76d71add26187636,"1,4-dibromo-2,3-butanedione",1.890803196824513,0.3832369278778276,2.366097117282348,2.0433456316895624,2.175763508129409,1.231216523500061,2.5231213477611387,2.1739401337620974,1.8059737776558409,1.1177458818077577,2.0073388365415217,1.463489210115396,77.76840589362516,1.890803196824513,0.6190613280425676,0.42260556132073396,0.4523731506385132 +fold1_WT_idx000703,test,O=C([O-])C[C@H](O)C(=O)[O-],MFATRQAFNLFQKRAFSASARQSSKVAILGAAGGIGQPLSLLMKLNPRVTELALYDIRGGPGVAADLSHINTNSTVTGYQPTPEGLRDALKGSEIVLIPAGVPRKRGMTRDDLFNTNASIVRDLAKAAADACPNANILVISNPVNSTVPIVAEVFKSKGVYNPKRLFGVTTLDVVRASRFISEVKNTDPANEEVTVVGGHSGVTIVPLISQSNHPDIEGETRDKLVNRIQFGGDEGVKAKDGAGSAALSMAFAGARSPSLCSSGQGVKGVVKPSFVDSPLYKDQGIDFFASRVELGPNGAEKVLPVGKVSPYEEKLLEAAFADLKKNIQKGIDFVKNNP,seq_956eb5c4513a75d1,retinol,3.463470210086411,0.78648946824873,3.516658675921289,4.104602771821898,3.14066700602578,2.283888921846694,4.264587088916077,4.000016492642682,3.598442083710471,2.9578593290716126,3.5242797899926144,3.2436999409149907,2907.16853883564,3.463470210086411,0.8868424145521739,0.6855562756618823,0.562585159019805 +fold1_WT_idx000723,test,OC1OC[C@H](O)[C@H](O)[C@H]1O,MSDQVSLGVVGIGKIARDQHLPAIDAEPGFKLTACASRHAEVTGVRNYRDLRALLAAERELDAVSLCAPPQVRYAQARAALEAGKHVMLEKPPGATLGEVAVLEALARERGLTLFATWHSRCASAVEPAREWLATRAIRAVQVRWKEDVRRWHPGQQWIWEPGGLGVFDPGINALSIVTRILPRELVLREATLIVPSDVQTPIAAELDCADTDGVPVRAEFDWRHGPVEQWEIAVDTADGVLAISRGGAQLSIAGEPVELGPEREYPALYAHFHALIARGESDVDVRPLRLVADAFLFGRRVQTDAFGR,seq_2c923696c9813207,nadh,3.1605307168881844,0.2477873403303476,3.03853039196776,2.897350909782014,3.2893088663700034,3.515403309572944,2.652806102092562,3.4344312849773764,2.8932215879589607,2.617739986307748,3.670652602018732,3.5958621278337426,1447.207207906716,3.1605307168881844,0.49778242268118267,0.33205237779674124,0.3708484309389455 +fold1_WT_idx000725,test,OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@H]1O,MSDQVSLGVVGIGKIARDQHLPAIDAEPGFKLTACASRHAEVTGVRNYRDLRALLAAERELDAVSLCAPPQVRYAQARAALEAGKHVMLEKPPGATLGEVAVLEALARERGLTLFATWHSRCASAVEPAREWLATRAIRAVQVRWKEDVRRWHPGQQWIWEPGGLGVFDPGINALSIVTRILPRELVLREATLIVPSDVQTPIAAELDCADTDGVPVRAEFDWRHGPVEQWEIAVDTADGVLAISRGGAQLSIAGEPVELGPEREYPALYAHFHALIARGESDVDVRPLRLVADAFLFGRRVQTDAFGR,seq_2c923696c9813207,nad+,1.964468908711255,0.3987376952929833,2.4219927465331352,1.9195134187463505,2.3526414638279656,2.3664521844558224,1.6731998394566,1.9161345120000093,1.1694813570719682,1.2208899865381873,2.125138885879353,2.479244692603156,92.14439198919595,1.964468908711255,0.6314568039802749,0.4359887330581258,0.45678388756539307 +fold1_MD_idx000726,test,CSCC[C@H](N)C(=O)O,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTATDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGVIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,seq_deb8d40e06a85bef,nad+,1.0565646472105896,0.3182921713891438,1.1384828987831612,1.0987190677542829,1.0502901804076985,1.3507731856253176,0.6757900910165571,0.6889920753320196,0.9771903002616074,0.8119512531868956,1.4265296016559037,1.3469278180824515,11.39107331879295,1.0565646472105896,0.564173884001328,0.5020374875964466,0.2573917878196419 +fold1_MD_idx000737,test,N[C@@H](Cc1ccccc1)C(=O)O,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFILGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,seq_73815d95de62bee0,quercetin,1.2255758108859602,0.494590577100124,0.8740504256294194,0.7522099704497909,1.0829385945763244,1.1714200785413629,0.9720777401221904,1.2514544821254083,1.6060049682140862,1.725520926910563,1.3975569159691474,1.42252400632131,16.810313426373412,1.2255758108859602,0.7032713395981127,0.6361614342545537,0.299815287581059 +fold1_MD_idx000738,test,N[C@@H](Cc1ccc(O)cc1)C(=O)O,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFIAGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,seq_d62dc4a35feeb660,nad+,0.9536872142759456,0.6581000076192127,0.7513216808999054,0.646950306873374,0.8430236589388618,1.0197359104069683,0.7809153363058732,0.9585800374399543,1.172886968450264,1.0100529482374216,1.1565284668001938,1.1968768284066365,8.988499824422929,0.9536872142759456,0.8112336331903484,0.7904407904525586,0.18249209409710673 +fold1_MD_idx000743,test,CC(C)C[C@H](N)C(=O)O,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFIVGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,seq_3191dc3f91aa65f0,d-mannitol,1.2351524667394376,0.1652031926348809,1.5663677355405117,1.1088452453825532,1.0334452267841097,1.6214443730153958,1.1171098192472084,0.8520256809662959,1.3117618458712594,1.0768809571390654,1.0268863677724185,1.636757415675557,17.185115950804157,1.2351524667394376,0.40645195612136115,0.3066214668080716,0.2668079247836307 +fold1_MD_idx000748,test,CSCC[C@H](N)C(=O)O,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFIAGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,seq_d62dc4a35feeb660,d-allitol,0.9308811465354102,0.3130078188289004,1.0102494753071516,1.0782003748206643,0.8111881571397023,1.2371549473824723,0.6732876133830044,0.6708983693564544,0.8568352871263708,0.7617166329407576,0.9437116337396148,1.2655689741579106,8.528666778689917,0.9308811465354102,0.5594710169695124,0.5209338144900088,0.20404847401975237 +fold1_WT_idx000751,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MGSTPTDLPGEDVADNRSGVGGGISDVYGEDSATLDQLVTPWVTSVASGYTLMRDPRYNKGLAFTDKERDAHYLTGLLPPVILSQDVQERKVMHNLRQYTVPLQRYMALMDLQERNERLFYKLLIDNVEELLPVVYTPTVGEACQKYGSIFRKPQGLYISLNEKGKILEVLKNWPQRGIQVIVVTDGERILGLGDLGCQGMGIPVGKLSLYTALGGIRPSACLPITIDVGTNNEKLLNDEFYIGLKQRRATGQEYAEFLHEFMCAVKQNYGEKVLVQFEDFANHNAFDLLSKYSDSHLVFNDDIQGTASVVLAGLIAAQKVLGKKLADHTFLFLGAGEAGTGIAELIALKISKETGAPITETRKKIWLVDSKGLIVSSRKESLQHFKQPWAHEHKPVKDLIGAVNAIKPTVLIGTSGVGQTFTKEVVEAMATNNEKPLILALSNPTSQAECTAEQAYTWTKGRAIFGSGSPFDPVVYDGKTYLPGQANNCYIFPGLGLGLIMSGAIRVRDDMLLAASEALAAQVTEEHYANGLIYPPFSNIREISANIAACVAAKTYDLGLASNLPRAKDLVKFAESSMYSPVYRNYR,seq_73f040dfc56d9d45,d-altritol,2.067506033293654,0.1806298536199513,1.997007276920752,2.312097069336672,2.024228994095179,1.8292227208310377,2.1965570175850737,2.21389404259263,2.04980128997972,1.8871953438587603,2.0480417680284786,2.117014809708236,116.81699581666192,2.067506033293654,0.42500571010276,0.40113749045421626,0.14042281642256307 +fold1_MD_idx000755,test,CCC(C)C(=O)C(=O)[O-],MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFILGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,seq_73815d95de62bee0,d-mannitol,0.6826158182547527,0.2632570539223207,0.6261034627477439,0.5677510819510807,0.5700594910069748,0.6923162798527553,0.5463101219260815,0.4935906530818244,1.2734349055534675,0.3565607325426062,0.7836753246664627,0.9163561292185294,4.815216497403771,0.6826158182547527,0.5130858153587182,0.45043129708450114,0.24570042842676235 +fold1_WT_idx000766,test,O=C(CO)[C@H](O)[C@H](O)CO,MNKNKNIGIILAGGVGSRMGLGYPKQFSKIAGKTALEHTLAIFQEHKEIDEIIIVSERTSYRRIEDIVSKLDFSKVNRIIFGGKERSDSTLSAITALQDEPENTKLIIHDAVRPLLATEIISECIAKLDKYNAVDVAIPAVDTIVHVNNDTQEIIKIPKRAEYYQGQTPQAFKLGTLKKAYDIYTQGGIEGTCDCSIVLKTLPEERVGIVSGSETNIKLTRPVDLFIADKLFQSRSHFSLRNITSIDRLYDMKDQVLVVIGGSYGIGAHIIDIAKKFGIKTYSLSRSNGVDVGDVKSIEKAFAEIYAKEHKIDHIVNTAAVLNHKTLVSMSYEEILTSINVNYTGMINAVITAYPYLKQTHGSFLGFTSSSYTRGRPFYAIYSSAKAAVVNLTQAISEEWLPDNIKINCVNPERTKTPMRTKAFGIEPEGTLLDAKTVAFASLVVLASRETGNIIDVVLKDEEYITNILADLYK,seq_b37c7f4a7f658702,1-(4-hydroxyphenyl)-2-aminoethanol,0.6230002925154252,0.2240033938863829,0.7689801187798646,0.180632457209853,0.7074401771355627,0.7260076541141655,0.698245105981038,0.633545377300916,0.6611734325529985,0.4913756605084752,0.5260623914940691,0.8365405500773099,4.197592667162645,0.6230002925154252,0.4732899680812841,0.43883280477017395,0.1772827215041706 +fold1_MD_idx000771,test,N[C@@H](Cc1ccc(O)cc1)C(=O)O,MSLVEKTSIIKDFTLFEKMSEHEQVVFCNDPATGLRAIIAIHDTTLGPALGGCRMQPYNSVEEALEDALRLSKGMTYKCAASDVDFGGGKAVIIGDPQKDKSPELFRAFGQFVDSLGGRFYTGTDMGTNMEDFIHAMKETNCINGVPEAYGGGGDSSIPTAMGVLYGIKATNKMLFGKDDLGGVTYAIQGLGKVGYKVAEGLLEEGAHLFVTDINEQTLEAIQEKAKTTSGSVTVVASDEIYSQEADVFVPCAFGGVVNDETMKQFKVKAIAGSANNQLLTEDHGRHLADKGILYAPDYIVNSGGLIQVADELYEVNKERVLAKTKHIYDAILEVYQQAELDQITTMEAANRMCEQRMAARGRRNSFFTSSVKPKWDIRN,seq_5f80aaa75e5afd79,prostaglandin e2,1.4329354585425766,0.3077692464953139,1.460394307378538,1.6470152764796484,1.417370062083374,1.140391981592137,1.6399268128978304,1.6748470726574625,1.1088856131385851,1.374452933691804,1.4860019110632423,1.3800686144431449,27.09788894282724,1.4329354585425766,0.5547695435902316,0.5224823663267176,0.1864977838285152 +fold1_WT_idx000776,test,O=C(O)CC(C(=O)O)C(O)C(=O)O,MALKVATVAGSAAKAVLGPALLCRPWEVLGAHEVPSRNIFSEQTIPPSAKYGGRHTVTMIPGDGIGPELMLHVKSVFRHACVPVDFEEVHVSSNADEEDIRNAIMAIRRNRVALKGNIETNHNLPPSHKSRNNILRTSLDLYANVIHCKSLPGVVTRHKDIDILIVRENTEGEYSSLEHESVAGVVESLKIITKAKSLRIAEYAFKLAQESGRKKVTAVHKANIMKLGDGLFLQCCREVAARYPQITFENMIVDNTTMQLVSRPQQFDVMVMPNLYGNIVNNVCAGLVGGPGLVAGANYGHVYAVFETATRNTGKSIANKNIANPTATLLASCMMLDHLKLHSYATSIRKAVLASMDNENMHTPDIGGQGTTSEAIQDVIRHIRVINGRAVEA,seq_090df17f30f342b7,nad+,1.56634787490292,0.930529062222889,2.0063392776918256,1.7031776536742047,1.5082080806305154,0.362097095066819,3.391543745516929,2.4228784252949804,0.7030418198211235,0.7564425924529702,1.5992753512322384,1.2104747076475928,36.842396733899335,1.56634787490292,0.9646393430826306,0.4522628916809236,0.8520489064785531 +fold1_MD_idx000783,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MDQTCSLESFLNHVQKRDPHQTEFAQAVREVMTTLWPFLEQNPRYRHMSLLERLVEPERVIQFRVVWLDDKNQVQVNRAWRVQFNSAIGPYKGGMRFHPSVNLSILKFLGFEQTFKNALTTLPMGGGKGGSDFDPKGKSEGEVMRFCQALMTELYRHLGPDTDVPAGDIGVGGREVGFMAGMMRKLSNNSSCVFTGKGLSFGGSLIRPEATGYGLVYFTEAMLKRHGLGFEGMRVAVSGSGNVAQYAIEKAMAFGARVVTASDSSGTVVDESGFTPEKLARLCEIQASRDGRVADYAREFGLTYLEGQQPWSVPVDIALPCATQNELDVDAARVLIANGVKAVAEGANMPTTIEATDLFLEAGVLFAPGKAANAGGVATSGLEMAQNAARLSWKAEKVDARLHHIMLDIHHACVEYGGDNKHTNYVQGANIAGFVKVADAMLAQGVI,seq_56c6040b7bba430e,nadph,1.8062060681704089,0.7409807410461067,1.8844500878021124,1.6931672955763295,1.4019758612121327,1.88544626505968,1.6145332938324266,2.3300789838548184,1.8364648976668068,2.357969261684734,1.5864929827164644,1.471481752298581,64.00384549695893,1.8062060681704089,0.8608023821099164,0.8027685058893071,0.310714446072847 +fold1_WT_idx000784,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MGKHIRILKNQYLQFMSKRCIQSKAAFNICGKINVENPIVELDGDEMTRIIWKDIKEKLILPYVNLKIKYFDLSIENRDKTNDQVTIEAAEEIKKTSVGIKCATITPDAARVKEFNLKEMWKSPNGTIRNILDGTVFRTPILIKNIPKLVPNWKKPIVIGRHAYADQYKQKSLKIEKSGKFEIVFTPDDNSQVLRETVFHFKSPGVCLGMYNTEESIRNFALSCFQYALDLKMPVYMSTKSTILKIYDGLFKDIFDEIYEKQFKKSFEQHNLWYEHKLIDDMVAQVLKSEGGFLWACKNYDGDIQSDAVAQGYGSLGLMSSVLLCPDGVTCVSEAAHGTVTRHYRAYQKGEKTSTNPIASIFAWTKGLEHRAKLDKNDNLKQFCYALEKACIETVEDGLMSKDLAGCIKGIKNVTEKDYIFTQDLINAINEKLKLKILQNQSKNDPQATSYKLKNDNWNFYAPQEHST,seq_76db4f847c9862ac,nadph,1.038334343250718,0.2620611749166777,1.8317422058838244,0.6127045504201025,0.8881940093000844,1.0021420522340334,0.9677255191621196,1.160563564039642,0.4288244114682961,1.640318878667532,0.9741504136665358,0.8769778276650091,10.92280909440558,1.038334343250718,0.5119191097396909,0.3165650268287363,0.4023030682279209 +fold1_WT_idx000789,test,O=C(O)CCC(=O)C(=O)O,MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGRHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL,seq_44507388c11bef43,nadph,1.6059600775785825,0.7942408511347994,1.5043800188826588,1.891180848557768,1.6786829916340875,1.6084721877767714,1.898996006342104,1.1476800585681182,1.299495518260127,1.2069198835166348,2.12836412910104,1.6954291331465152,40.36082896620957,1.6059600775785825,0.8912019137854224,0.8375851743543408,0.30445348879033723 +fold1_MD_idx000795,test,CC(C)[C@H](N)C(=O)O,MTDVTGAPADVLHTLFHSDQGGHEQVVLCQDRASGLKAVIALHSTALGPALGGTRFYPYANEAEAVADALNLARGMSYKNAMAGLEHGGGKAVIIGDPEQIKSEELLLAYGRFVASLGGRYVTACDVGTYVADMDVVARECRWTTGRSPENGGAGDSSVLTSFGVYQGMRAAAQHLWGDPTLRDRTVGIAGVGKVGHHLVEHLLAEGAHVVVTDVRKDVVRSLTERHPSVVAVADTDALIRVENLDIYAPSALGGALNDETVPVLTAKVVCGAANNQLAHPGVEKDLADRGILYAPDYVVNAGGVIQVADELHGFDFDRCKAKAAKIYDTTLAIFARAKEDGIPPAAAADRIAEQRMAEARARR,seq_661ac7a557dea01a,nadp+,0.6930495495114376,0.289200415612216,1.219610227970152,0.4687671809365237,0.1892674521681239,0.4237478957442395,0.3842983414337874,0.5915846675947583,0.8642285788603742,0.6454680257473593,1.2380088242595224,0.9055143003995352,4.9323007433394475,0.6930495495114376,0.537773572809427,0.4193811000863152,0.3366302251768371 +fold1_MD_idx000798,test,O=O,MKRHYEAVVIGGGIIGSAIAYYLAKENKNTALFESGTMGGRTTSAAAGMLGAHAECEERDAFFDFAMHSQRLYKGLGEELYALSGVDIRQHNGGMFKLAFSEEDVLQLRQMDDLDSVSWYSKEEVLEKEPYASGDIFGASFIQDDVHVEPYFVCKAYVKAAKMLGAEIFEHTPVLHVERDGEALFIKTPSGDVWANHVVVASGVWSGMFFKQLGLNNAFLPVKGECLSVWNDDIPLTKTLYHDFCYIVPRKSGRLVVGATMKPGDWSETPDLGGLESVMKKAKTMLPAIQNMKVDRFWAGLRPGTKDGKPYIGRHPEDSRILFAAGHFRNGILLAPATGALISDLIMNKEVNQDWLHAFRIDRKEAVQI,seq_1af8885998b3af7f,nadph,0.405023657105841,0.1870065686571899,0.1769423445291139,0.3783636472485763,0.5268743714392352,0.4983922652575664,0.0177732397843413,0.3037191285473614,0.6990620588558045,1.2409177394293225,0.5700626239526232,-0.3618708479855351,2.5411111224530325,0.405023657105841,0.43244256110747226,0.15264354471166422,0.40460661995949604 +fold1_WT_idx000803,test,O=C(O)CC(C(=O)O)C(O)C(=O)O,MSMLSRRLFSTSRLAAFSKIKVKQPVVELDGDEMTRIIWDKIKKKLILPYLDVDLKYYDLSVESRDATSDKITQDAAEAIKKYGVGIKCATITPDEARVKEFNLHKMWKSPNGTIRNILGGTVFREPIVIPRIPRLVPRWEKPIIIGRHAHGDQYKATDTLIPGPGSLELVYKPSDPTTAQPQTLKVYDYKGSGVAMAMYNTDESIEGFAHSSFKLAIDKKLNLFLSTKNTILKKYDGRFKDIFQEVYEAQYKSKFEQLGIHYEHRLIDDMVAQMIKSKGGFIMALKNYDGDVQSDIVAQGFGSLGLMTSILVTPDGKTFESEAAHGTVTRHYRKYQKGEETSTNSIASIFAWSRGLLKRGELDNTPALCKFANILESATLNTVQQDGIMTKDLALACGNNERSAYVTTEEFLDAVEKRLQKEIKSIE,seq_b7e955b362d0ef1e,20alpha-hydroxy-4-pregnen-3-one,1.730703047767615,0.461071633015651,1.3226902565026792,1.6733623547959438,1.9593346498151425,2.283864455033059,2.3720654284716587,1.4577092237700555,1.6251737718399788,1.3292527333206547,1.471251704575263,1.812325899551716,53.790186216134245,1.730703047767615,0.6790225570742484,0.5788390606653373,0.35498869681120965 +fold1_MD_idx000813,test,CSCC[C@@H](N)C(=O)O,MRVVVIGAGVIGLSTALCIHERYHSVLQPLDVKVYADRFTPFTTTDVAAGLWQPYTSEPSNPQEANWNQQTFNYLLSHIGSPNAANMGLTPVSGYNLFREAVPDPYWKDMVLGFRKLTPRELDMFPDYRYGWFNTSLILEGRKYLQWLTERLTERGVKFFLRKVESFEEVARGGADVIINCTGVWAGVLQPDPLLQPGRGQIIKVDAPWLKNFIITHDLERGIFNSPYIIPGLQAVTLGGTFQVGNWNEINNIQDHNTIWEGCCRLEPTLKDAKIVGEYTGFRPVRPQVRLEREQLRFGSSNTEVIHNYGHGGYGLTIHWGCALEVAKLFGKVLEERNLLTMPPSHL,seq_e0894cd72da164e7,sepiapterin,1.2771006947031065,0.3195831808495442,1.5821320218326207,1.6155619940495818,0.9582486414113788,1.2470584372232332,1.117699111404865,1.27009466333477,1.3010721607253108,1.2796609885486183,0.985228932177946,1.414249996322738,18.92782424751586,1.2771006947031065,0.565316885339138,0.5249404047576507,0.2098112301627776 +fold1_MD_idx000821,test,C[C@@H](N)C(=O)O,MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTRDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL,seq_d20e07b867aecbab,nadph,3.2557944438625674,1.0130795837176354,3.09188574932003,3.2359761855767117,3.567320893519124,3.406545084949733,3.0236486017625515,3.5728909725060283,3.3280014413366708,3.0159399641302578,2.9451590636235423,3.370576481901024,1802.164555561761,3.2557944438625674,1.006518546136948,0.9826956472335661,0.21768979908539135 +fold1_WT_idx000822,test,O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MAQADIALIGLAVMGQNLILNMNDHGFVVCAFNRTVSKVDDFLANEAKGTKVLGAHSLEEMVSKLKKPRRIILLVKAGQAVDNFIEKLVPLLDIGDIIIDGGNSEYRDTMRRCRDLKDKGILFVGSGVSGGEDGARYGPSLMPGGNKEAWPHIKAIFQGIAAKVGTGEPCCDWVGDDGAGHFVKMVHNGIEYGDMQLICEAYHLMKDVLGLGHKEMAKAFEEWNKTELDSFLIEITASILKFQDADGKHLLPKIRDSAGQKGTGKWTAISALEYGVPVTLIGEAVFARCLSSLKDERIQASKKLKGPQNIPFEGDKKSFLEDIRKALYASKIISYAQGFMLLRQAATEFGWTLNYGGIALMWRGGCIIRSVFLGKIKDAFDRNPGLQNLLLDDFFKSAVENCQDSWRRAISTGVQAGIPMPCFTTALSFYDGYRHAMLPANLIQAQRDYFGAHTYELLAKPGQFIHTNWTGHGGSVSSSSYNA,seq_34cf0b2e9f223357,l-glyceraldehyde,0.9535668010018316,0.3982755448235924,1.357928012952654,0.544163357946851,0.8837650187393062,1.1954631239798124,0.92063278340524,0.6151486209954977,1.013069017607788,0.9503232368858808,1.115598682697187,0.9395761548080998,8.986008002152202,0.9535668010018316,0.631090757992535,0.5867399374521319,0.2324043687675874 +fold1_WT_idx000823,test,O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MAQADIALIGLAVMGQNLILNMNDHGFVVCAFNRTVSKVDDFLANEAKGTKVVGAQSLKEMVSKLKKPRRIILLVKAGQAVDDFIEKLVPLLDTGDIIIDGGNSEYRDTTRRCRDLKAKGILFVGSGVSGGEEGARYGPSLMPGGNKEAWPHIKTIFQGIAAKVGTGEPCCDWVGDEGAGHFVKMVHNGIEYGDMQLICEAYHLMKDVLGMAQDEMAQAFEDWNKTELDSFLIEITANILKFQDTDGKHLLPKIRDSAGQKGTGKWTAISALEYGVPVTLIGEAVFARCLSSLKDERIQASKKLKGPQKFQFDGDKKSFLEDIRKALYASKIISYAQGFMLLRQAATEFGWTLNYGGIALMWRGGCIIRSVFLGKIKDAFDRNPELQNLLLDDFFKSAVENCQDSWRRAVSTGVQAGIPMPCFTTALSFYDGYRHEMLPASLIQAQRDYFGAHTYELLAKPGQFIHTNWTGHGGTVSSSSYNA,seq_4a06ce8022e67569,nadph,1.084868528879115,0.3933095644019788,1.3835010796412828,1.0350007094338434,1.1195906024753792,1.1949015061753825,1.128005483137209,0.578633766494824,1.1667519397960977,1.0356849721145451,1.174052026397064,1.0325632031255207,12.158178883537126,1.084868528879115,0.627143974221214,0.5958327513406138,0.19568570931944199 +fold1_MD_idx000824,test,C[C@@H](N)C(=O)O,MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTFGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL,seq_eda42b06cdea5f27,dimethylglyoxal,3.238087711376793,1.0221490856706603,3.0520273207378263,3.152336880460631,3.5580630888576894,3.432410286387742,3.031435811682533,3.5730694012200934,3.3080122535145877,3.012272726925681,2.914154637819215,3.3470947061619323,1730.165753239637,3.238087711376793,1.0110138899494212,0.9854825684585311,0.22577243617199322 +fold1_WT_idx000825,test,O=C(O)C[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MAQADIALIGLAVMGQNLILNMNDHGFVVCAFNRTVSKVDDFLANEAKGTKVLGAHSLEEMVSKLKKPRRIILLVKAGQAVDNFIEKLVPLLDIGDIIIDGGNSEYRDTMRRCRDLKDKGILFVGSGVSGGEDGARYGPSLMPGGNKEAWPHIKAIFQGIAAKVGTGEPCCDWVGDDGAGHFVKMVHNGIEYGDMQLICEAYHLMKDVLGLGHKEMAKAFEEWNKTELDSFLIEITASILKFQDADGKHLLPKIRDSAGQKGTGKWTAISALEYGVPVTLIGEAVFARCLSSLKDERIQASKKLKGPQNIPFEGDKKSFLEDIRKALYASKIISYAQGFMLLRQAATEFGWTLNYGGIALMWRGGCIIRSVFLGKIKDAFDRNPGLQNLLLDDFFKSAVENCQDSWRRAISTGVQAGIPMPCFTTALSFYDGYRHAMLPANLIQAQRDYFGAHTYELLAKPGQFIHTNWTGHGGSVSSSSYNA,seq_34cf0b2e9f223357,nadp+,0.8809259626629174,0.4530963893986873,1.219714137334154,0.5543721608004333,0.6576513302988116,1.1934873044555985,0.934640829879644,0.4899519107638582,0.820080588231066,0.9047190792271226,1.152094142772419,0.8825481428660691,7.601966696410379,0.8809259626629174,0.6731243491352005,0.6267737905944868,0.2454608009897014 +fold1_WT_idx000827,test,O=C(O)C[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MSMDVGVVGLGVMGANLALNIAEKGFKVAVFNRTYSKSEEFMKANASAPFAGNLKAFETMEAFAASLKKPRKALILVQAGAATDSTTEQLKKVFEKGDILVDTGNAHFKDQGRRAQQLEAAGLRFLGMGISGGEEGARKGPAFFPGGTLSVWEEIRPIVEAAAAKADDGRPCVTMNGSGGAGSCVKMYHNSGEYAILQIWGEVFDILRAMGLNNDEVAAVLEDWKSKNFLKSYMLDISIAAARAKDKDGSYLTEHVMDRIGSKGTGLWSAQEALEIGVPAPSLNMAVVSRQFTMYKTERQANASNAPGITQSPGYTLKNKSPSGPEIKQLYDSVCIAIISCYAQMFQCLREMDKVHNFGLNLPATIATFRAGCILQGYLLKPMTEAFEKNPNISNLMCAFQTEIRAGLQNYRDMVALITSKLEVSIPVLSASLNYVTAMFTPTLKYGQLVSLQRDVFGRHGYERVDKDGRESFQWPELQ,seq_974a7fee076eaab2,nad+,1.1509928579856232,0.541292087856007,1.13233847129205,1.0528885236916246,1.0311589099679657,1.5654772330369542,1.2642659422793452,1.1779769608135378,0.9438082235728612,1.2176024325086068,1.2571999563393212,0.8672119263539693,14.15770497284127,1.1509928579856232,0.7357255519934094,0.7116219609642842,0.18677867257627073 +fold1_MD_idx000827,test,NCCc1c[nH]c2ccc(O)cc12,MTDLEKPNLAGHMFDVGLIGGGISGLAAAKLLSEYKINVLVLEARDRVGGRTYTVRNEHVKWVDVGGAYVGPTQNRILRLSKELGIETYKVNVNERLVQYVKGKTYPFRGAFPPVWNPLAYLDYNNLWRTMDEMGKEIPVDAPWQARHAQEWDKMTMKDLIDKICWTKTAREFAYLFVNINVTSEPHEVSALWFLWYVRQCGGTARIFSVTNGGQERKFVGGSGQVSEQIMGLLGDKVKLSSPVTYIDQTDDNIIVETLNHEHYECKYVISAIPPILTAKIHFKPELPPERNQLIQRLPMGAVIKCMVYYKEAFWKKKDYCGCMIIEDEEAPIAITLDDTKPDGSLPAIMGFILARKADRQAKLHKDIRKRKICELYAKVLGSQEALYPVHYEEKNWCEEQFSGGCYTAYFPPGIMTQYGRVIRQPVGRIYFAGTETATQWSGYMEGAVEAGERAAREVLNALGKVAKKDIWVEEPESKDVPAIEITHTFLERNLPSVPGLLKITGVSTSVALLCFVLYKIKKLPC,seq_627dfe9c89c3347c,nad+,-0.5723128062996448,1.211225148480907,-0.7982799325589539,-0.5644980364038176,-0.4576135675390363,-0.7088334391726187,-0.250925086974635,-0.8399705873231579,-0.0697398780319199,-0.4649812611179212,-0.6503427363391182,-0.917943537535269,0.26772393134568107,-0.5723128062996448,1.1005567447800713,1.0707360010015476,0.25445935754088655 +fold1_MD_idx000830,test,NCCc1ccccc1,MTDLEKPNLAGHMFDVGLIGGGISGLAAAKLLSEYKINVLVLEARDRVGGRTYTVRNEHVKWVDVGGAYVGPTQNRILRLSKELGIETYKVNVNERLVQYVKGKTYPFRGAFPPVWNPLAYLDYNNLWRTMDEMGKEIPVDAPWQARHAQEWDKMTMKDLIDKICWTKTAREFAYLFVNINVTSEPHEVSALWFLWYVRQCGGTARIFSVTNGGQERKFVGGSGQVSEQIMGLLGDKVKLSSPVTYIDQTDDNIIVETLNHEHYECKYVISAIPPILTAKIHFKPELPPERNQLIQRLPMGAVIKCMVYYKEAFWKKKDYCGCMIIEDEEAPIAITLDDTKPDGSLPAIMGFILARKADRQAKLHKDIRKRKICELYAKVLGSQEALYPVHYEEKNWCEEQYSGGCFTAYFPPGIMTQYGRVIRQPVGRIYFAGTETATQWSGYMEGAVEAGERAAREVLNALGKVAKKDIWVEEPESKDVPAIEITHTFLERNLPSVPGLLKITGVSTSVALLCFVLYKIKKLPC,seq_6bc75aa33c6a31ed,d-xylose,-0.4422182726232829,0.8591381724624026,-0.900152583513781,-0.6500560966769467,-1.0089467568037382,-0.2607007725246638,-0.2946780156441572,-0.5678862922578077,0.0910835712030438,-0.1554405619259907,-0.0349767131183667,-0.6404285049704203,0.36122826682910253,-0.4422182726232829,0.9268970668107666,0.8587785324655949,0.348765830663845 +fold1_MD_idx000831,test,NCCc1ccc(O)cc1,MTDLEKPNLAGHMFDVGLIGGGISGLAAAKLLSEYKINVLVLEARDRVGGRTYTVRNEHVKWVDVGGAYVGPTQNRILRLSKELGIETYKVNVNERLVQYVKGKTYPFRGAFPPVWNPLAYLDYNNLWRTMDEMGKEIPVDAPWQARHAQEWDKMTMKDLIDKICWTKTAREFAYLFVNINVTSEPHEVSALWFLWYVRQCGGTARIFSVTNGGQERKFVGGSGQVSEQIMGLLGDKVKLSSPVTYIDQTDDNIIVETLNHEHYECKYVISAIPPILTAKIHFKPELPPERNQLIQRLPMGAVIKCMVYYKEAFWKKKDYCGCMIIEDEEAPIAITLDDTKPDGSLPAIMGFILARKADRQAKLHKDIRKRKICELYAKVLGSQEALYPVHYEEKNWCEEQASGGCYTAYFPPGIMTQYGRVIRQPVGRIYFAGTETATQWSGYMEGAVEAGERAAREVLNALGKVAKKDIWVEEPESKDVPAIEITHTFLERNLPSVPGLLKITGVSTSVALLCFVLYKIKKLPC,seq_d5faca06bb64386a,nadp+,-0.4360988341034139,1.045424537192355,-0.6925032334919753,-0.3074483993995941,-0.422361862021532,-0.4244668036628226,-0.1393402050514814,-0.7132332883659381,-0.1826753081759714,-0.3589096673256341,-0.5513257404780701,-0.5687238330611203,0.3663541924958603,-0.4360988341034139,1.0224600418560887,1.0052715922622797,0.18669108972528925 +fold1_WT_idx000844,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSEGPVKFEKNTVISVFGASGDLAKKKTFPALFGLFREGYLDPSTKIFGYARSKLSMEEDLKSRVLPHLKKPHGEADDSKVEQFFKMVSYISGNYDTDEGFDELRTQIEKFEKSANVDVPHRLFYLALPPSVFLTVAKQIKSRVYAENGITRVIVEKPFGHDLASARELQKNLGPLFKEEELYRIDHYLGKELVKNLLVLRFGNQFLNASWNRDNIQSVQISFKERFGTEGRGGYFDSIGIIRDVMQNHLLQIMTLLTMERPVSFDPESIRDEKVKVLKAVAPIDTDDVLLGQYGKSEDGSKPAYVDDDTVDKDSKCVTFAAMTFNIENERWEGVPIMMRAGKALNESKVEIRLQYKAVASGVFKDIPNNELVIRVQPDAAVYLKFNAKTPGLSNATQVTDLNLTYASRYQDFWIPEAYEVLIRDALLGDHSNFVRDDELDISWGIFTPLLKHIERPDGPTPEIYPYGSRGPKGLKEYMQKHKYVMPEKHPYAWPVTKPEDTKDN,seq_11f0f1251947c82f,d-ribose,1.9010248124312112,0.216232400443189,1.5671606691653082,2.5560837154077665,1.954746227131373,1.5518617496252118,2.083525510441141,1.6862861037002594,1.907443322937253,2.484469451358603,1.9415421044561825,1.277129270089015,79.62048384773054,1.9010248124312112,0.4650079573977084,0.2619542663519024,0.3842035434287737 +fold1_WT_idx000856,test,CC(=O)C(C)=O,MDPKYQRVELNDGHFMPVLGFGTYAPPEVPRNRAVEVTKLAIEAGFRHIDSAYLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCTFFQPQMVQPALESSLKKLQLDYVDLYLLHFPMALKPGETPLPKDENGKVIFDTVDLSATWEVMEKCKDAGLAKSIGVSNFNCRQLEMILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSKDIVLVAHSALGTQRHKLWVDPNSPVLLEDPVLCALAKKHKQTPALIALRYQLQRGVVVLAKSYNEQRIRENIQVFEFQLTSEDMKVLDGLNRNYRYVVMDFLMDHPDYPFSDEY,seq_112e3348a1c0407a,nadph,2.7195222393482976,0.3390384126537151,2.361508097847026,2.102082196162511,3.548505515999937,3.0194598037014764,2.967695187069807,1.8431993383903669,2.2373593082054484,2.951264030918274,2.9015104670170384,3.262638448171085,524.2304451095108,2.7195222393482976,0.5822700513110004,0.2569027166976454,0.5225317280386756 +fold1_MD_idx000861,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPGRKSIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNSHSYCFEILERR,seq_d92660ec9e0a6e56,nadph,1.2516397061923683,0.0967848958903543,0.986701865750352,1.1975202011736985,1.160793437710424,1.6250391049063977,1.5228406276041473,1.186575056634173,1.4350932350744074,1.2719194549870176,1.1448353439194603,0.9850787341636064,17.850061065888838,1.2516397061923683,0.3111027095516114,0.2351033997730124,0.20374318959299087 +fold1_MD_idx000863,test,N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2,MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPGRKNIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNAHSYCFEILERR,seq_7554da2b38e2179d,nadph,1.0204897285215682,0.099402727856168,1.1620446516625529,1.0172932509003474,1.0081586412455217,1.133281264150357,1.1262847251722037,1.1578747383016352,0.6519189348897481,0.7898034906777804,1.0889348536299894,1.069302734585544,10.483099997571442,1.0204897285215682,0.3152819814961965,0.2710922428647748,0.16097118908274843 +fold1_WT_idx000863,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSSKLHCVKLNDGHFIPALGFGTYKPKEVPKSKSLEAAHLAIDVGYRHIDTASAYQVEEEIGQAIQSKIKAGVVKREDMFITTKLWCSCFRTEMVRPALEKSLKNLQLDYVDLFLIHYPVPIKSSVDESPLDEKGKFLLDTVDFCDTWEMLEKCKDAGLVKSIGVSNFNHKQLERLLNKPGLKYKPVCNQVECHLYLNQSKLLDYCKSKDIVLVAYGALGTQRYKEWVDQNSPVLLDDPILCDVAKKNKRSPALIALRYLFQRGVVPLAQSFKENEMRENLQVFEFQLSPEDMKTLDGLNKNFRYLSAEFLADHPEYPFSEEY,seq_7387819660421880,nadph,1.0141858325429176,1.637551122792339,-1.3297029041236277,0.6649972175813985,1.458391111876873,0.768754633719455,1.9202414556398604,1.830448547977556,2.939257986442431,-0.4475115583486241,0.7729895681348985,1.5639922665289552,10.33203414014066,1.0141858325429176,1.2796683643789664,0.5302888740921005,1.1646221845759557 +fold1_MD_idx000867,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPGRKNIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNTHSYCFEILERR,seq_fefa46e9f5bc3d11,nadph,1.1474956185145904,0.1230636698754328,0.7028422064269604,1.1030302496128257,1.1503737826417817,1.4646256239876974,1.4854900474194652,0.823853102355285,1.3960931341412466,1.242752849910491,1.1566678455845711,0.9492273430655804,14.044155147192962,1.1474956185145904,0.3508043184959854,0.24517531129722384,0.2509038393603059 +fold1_MD_idx000876,test,N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2,MNQQKSLTLIVALTTSYGIGRSNSLPWKLKKEISYFQRVTSFVPTFDSFESMNVVLMGRKTWESIPLQFRPLKGRINVVITRNESLDLGNGIHSAKSLDHALELLYRTYGSESSVQINRIFVIGGAQLYKAAMDHPKLDRIMATIIYKDIHCDVFFPLKFRDKEWSSVWKKEKHSDLESWVGTKVPHGKINEDGFDYEFEMWTRDL,seq_2533c9bcd75da2f9,nadph,2.036623285130791,0.1572502931875092,2.2733740600408496,2.520550243699099,2.0956801460534464,2.304531950452648,1.5007456030134452,2.06728352453161,1.960775307520401,2.038546953542285,1.8962773057295224,1.7084677567246018,108.79859452685683,2.036623285130791,0.3965479708528455,0.2803139907339382,0.280489500313867 +fold1_MD_idx000880,test,CN(C)CC(=O)O,MASTPRIVIIGAGIVGTNLADELVTRGWNNITVLDQGPLNMPGGSTSHAPGLVFQTNPSKTMASFAKYTVEKLLSLTEDGVSCFNQVGGLEVATTETRLADLKRKLGYAAAWGIEGRLLSPAECQELYPLLDGENILGGLHVPSDGLASAARAVQLLIKRTESAGVTYRGSTTVTGIEQSGGRVTGVQTADGVIPADIVVSCAGFWGAKIGAMIGMAVPLLPLAQQYVKTTPVPAQQGRNDQPNGARLPILRHQDQDLYYREHGDRYGIGSYAHRPMPVDVDTLGAYAPETVSEHHMPSRLDFTLEDFLPAWEATKQLLPALADSEIEDGFNGIFSFTPDGGPLLGESKELDGFYVAEAVWVTHSAGVAKAMAELLTTGRSETDLGECDITRFEDVQLTPEYVSETSQQNFVEIYDVLHPLQPRLSPRNLRVSPFHARHKELGAFFLEAGGWERPYWFEANAALLKEMPAEWLPPARDAWSGMFSSPIAAAEAWKTRTAVAMYDMTPLKRLEVSGPGALKLLQELTTADLAKKPGAVTYTLLLDHAGGVRSDITVARLSEDTFQLGANGNIDTAYFERAARHQTQSGSATDWVQVRDTTGGTCCIGLWGPLARDLVSKVSDDDFTNDGLKYFRAKNVVIGGIPVTAMRLSYVGELGWELYTSADNGQRLWDALWQAGQPFGVIAAGRAAFSSLRLEKGYRSWGTDMTTEHDPFEAGLGFAVKMAKESFIGKGALEGRTEEASARRLRCLTIDDGRSIVLGKEPVFYKEQAVGYVTSAAYGYTVAKPIAYSYLPGTVSVGDSVDIEYFGRRITATVTEDPLYDPKMTRLRG,seq_cff35a90e412e507,nadph,1.0281103129758906,0.0642078956045877,0.8397343395192732,1.0237248775082102,1.0708747646585235,1.3493352381666912,1.2049144501966498,1.0807595687163103,0.9607297540961354,1.040297072159375,0.921173359501298,0.7895597052364409,10.668670764033322,1.0281103129758906,0.2533927694402263,0.1986196761099782,0.15734713173920606 +fold1_WT_idx000887,test,C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12,MNSKQQTVRLSDGHFIPVLGFGTYAPREVPKSKALEATKIAIDAGFRHIDSAAVYQNEKEVGLAIRSKIADGTVKREDIFYTSKVWCTFNHPERVQVCLEQSLKQLQLEYVDLYLIHFPMALKPEEDLKAKDENEKLLFDVVDICDTWKAMEKCKDAGLAKSIGVSNFNRRQLEKILNKPGLKHRPVCNQVECHPYLNQRKLLDFCKSKDIVLVAYSALGSHRETRCVDKSLPVLLADPVLCAIAKKYNWTPALIALRYQLERGVVVLAKSFTEKRIKENMQVFEFQLTSEDMKVLDGLNKNIRYMSGSRFQGHPDFPFLDEY,seq_9beffca0770cef69,nadph,-0.5323851097810361,2.0351924167509985,-0.6169313131495672,-1.4492435782802189,1.564478668773178,0.210375499421019,-0.2887779330489656,-1.0235872604647311,0.4166572440733972,-1.303682945116452,-1.9349020711519769,-0.8982374088660446,0.2935045851515659,-0.5323851097810361,1.4266017022108863,1.032400510755353,0.9845514725716907 +fold1_MD_idx000887,test,[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+3],STPAITLENPDIKYPLRLIDKEVVNHDTRRFRFALPSPEHILGLPVGQEIYLSARIDGNLVIRPYTPVSSDDDKGFVDLVIKVYFKDTHPKFPAGGKMSQYLESMKIGDTIEFRGPNGLLVYQGKGKFAIRPDKKSSPVIKTVKSVGMIAGGTGITPMLQVIRAIMKDPDDHTVCHLLFANQTEKDILLRPELEELRNEHSARFKLWYTVDRAPEAWDYSQGFVNEEMIRDHLPPPEEEPLVLMCGPPPMIQYACLPNLERVGHPKERCFAF,seq_80288fc9ed1c9769,nadph,3.085321522030835,0.1701915791020134,3.325379911768483,3.1034700893657527,2.8686974861756087,2.7641122015823125,3.64662837911882,3.2467606796254933,3.5920707663063376,2.8360842181869343,3.24936132288936,2.220650165289248,1217.0867152329579,3.085321522030835,0.4125428209313712,0.07697360491240357,0.4052982152055479 +fold1_MD_idx000891,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,STPAITLENPDIKYPLRLIDKEVVNHDTRRFRFALPSPEHILGLPVGQHIYLSARIDGNLVIAPYTPVSSDDDKGFVDLVIKVYFKDTHPKFPAGGKMSQYLESMKIGDTIEFRGPNGLLVYQGKGKFAIRPDKKSSPVIKTVKSVGMIAGGTGITPMLQVIRAIMKDPDDHTVCHLLFANQTEKDILLRPELEELRNEHSARFKLWYTVDRAPEAWDYSQGFVNEEMIRDHLPPPEEEPLVLMCGPPPMIQYACLPNLERVGHPKERCFAF,seq_212ec042baece411,nadph,2.6108371522420564,0.0547765361226035,2.5007440596863133,2.537718984768975,2.7498329315274987,2.9528243373097203,2.2204025133951446,2.423904042295783,2.854787406414334,2.664621583906115,2.492940140722874,2.710595522393803,408.1663071795321,2.6108371522420564,0.23404387649029293,0.10971983422650546,0.20673193778396134 +fold1_WT_idx000893,test,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O,MNSKQQTVRLSDGHFIPVLGFGTYAPREVPKSKALEATKIAIDAGFRHIDSAAVYQNEKEVGLAIRSKIADGTVKREDIFYTSKVWCTFNHPERVQVCLEQSLKQLQLEYVDLYLIHFPMALKPEEDLKAKDENEKLLFDVVDICDTWKAMEKCKDAGLAKSIGVSNFNRRQLEKILNKPGLKHRPVCNQVECHPYLNQRKLLDFCKSKDIVLVAYSALGSHRETRCVDKSLPVLLADPVLCAIAKKYNWTPALIALRYQLERGVVVLAKSFTEKRIKENMQVFEFQLTSEDMKVLDGLNKNIRYMSGSRFQGHPDFPFLDEY,seq_9beffca0770cef69,nadph,-0.2061169498867224,1.8687460429670564,-0.5107069509599534,-1.076577604784326,1.472747114235423,0.7872116867962791,0.3825014727812464,-0.6931041623048971,0.5973232791658224,-0.9013218187214456,-1.5391684674941204,-0.5800740475812524,0.6221327303125136,-0.2061169498867224,1.3670208641301187,1.0199202331334938,0.9102245662538315 +fold1_WT_idx000895,test,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,MDSKHQCVKLNDGHFMPVLGFGTYAPPEVPRSKALEVTKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSTFHRPELVRPALENSLKKAQLDYVDLYLIHSPMSLKPGEELSPTDENGKVIFDIVDLCTTWEAMEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNRSKLLDFCKSKDIVLVAYSALGSQRDKRWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTAEDMKAIDGLDRNLHYFNSDSFASHPNYPYSDEY,seq_b2bd51a004a23e53,nadph,-2.610851585007576,2.155221923162693,-2.594493948647256,-3.301108257107189,-1.9757264415797773,-2.632752884152762,-2.463691975951789,-2.55703824073082,-3.183704550258515,-1.8202292983227024,-2.9536417092343927,-2.6261285440905566,0.0024499003232072926,-2.610851585007576,1.4680674109735878,1.3991461456887768,0.44453569729205433 +fold1_WT_idx000901,test,OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,MAPLKLNSRNLSQIAAAGGALVKIPTYQRGRAVKEGIVHIGVGGFHRAHLAVYIDQLMQKHGVNDYAICGVGLQPFDSAMRDALASQDHLYTLIERSAKGSFAHVIGSINSYLFAPDNREAVIAKMAHPDTKIVSLTITESGYYYNENTHELQSEHPDIQFDLDPANEKAPRTTFGFLYAGLTRRYQQGLKPFTVMSCDNMQKNGSITRHMLESFARLRNPEVAEWIAEEGAFPNAMVDRITPQTSETDKTALAEKFGIVDSWPVVTEPFTQWVIEDQFSDGRPPFEKVGVQVVKDVHAVEQFEKHKLRLLNGSHSALGYPGQLAGFQYVHEVMANPLFRKFVWQMMQEEVKPLLPEIPGVDIDEYCNTLIERFTNPTIMDQLPRICLNASGKIPQFIMPSIAEAIWETGPFRRLCFVAAAWFHYIKGVDDRGKPFEVVDPMREELQAKARAGGNDPSELLSIKSLFGDDLRNDERFLREITTAMNDIARDGIMKTLPKYIN,seq_5d5d4ab60198ecc5,nadph,1.9969732024071287,0.0933568668839659,1.851359716947568,1.8810047427163088,1.7834522248933051,2.307576377954061,2.286998892560241,2.214711691677541,1.9767373174934249,1.7078750332455208,1.8946641868257192,2.0653518397576,99.30547713391358,1.9969732024071287,0.30554355971606717,0.22938966666484556,0.2018347039320962 +fold1_MD_idx000903,test,O=C1C(=O)c2ccccc2-c2ccccc21,MATGQKLMRAVRVFEFGGPEVLKLRSDIAVPIPKDHQVLIKVHACGVNPVETYIRSGTASRKPLLPYTPGSDVAGVIEAVGDNASAFKKGDRVFTSSTISGGYAEYALAADHTVYKLPEKLDFKQGAAIGIPYFTAYRALIHSACVKAGESVLVHGASGGVGLAACQIARAYGLKILGTAGTEEGQKIVLQNGAHEVFNHREVNYIDKIKKYVGEKGIDIIIEMLANVNLSKDLSLLSHGGRVIVVGSRGTIEINPRDTMAKESSIIGVTLFSSTKEEFQQYAAALQAGMEIGWLKPVIGSQYPLEKVAEAHENIIHGSGATGKMILLL,seq_5826c308e1d9020f,nadph,2.1671463436102205,1.716749354768489,3.3910146258074385,1.7746167711428391,2.589468782070435,1.0331718897086193,3.3047500116966733,1.2648327070659118,2.1831768532020264,0.5217171450677629,2.639829142841521,2.9688855074989777,146.94213431037704,2.1671463436102205,1.3102478218903817,0.9148270471260174,0.9379983094948416 +fold1_WT_idx000909,test,OC1OC[C@@H](O)[C@@H](O)[C@H]1O,MSSGRTVTLNTGYKIPQIGYGTWQAAPGEVGAGVFEALKVGYRHLDLAKVYGNQKEVGEGIKKALAEVPGLKREDIFITSKLWNNSHKPEDVEPALDDTLAELGLDYLDLYLIHWPVAFAPGADLFPKSEDGSEVQLNQNVSIVQTWKAMTELPKSKVRSVGVSNFTIEHLDAVIEATGVVPAVNQIERHPRLPNQPLIDYCAKKGIIITAYSAFGNNTKGLPLLVSSDEVKAVADNLSKKQGKTVTPAQVILAWSQIGGHTVIPKSVTKARIAENFQEVELDDEAIAALNKLGEKPQRFNIPYTYKPRWNINLFNTEEEKAAAHTAVIKL,seq_cf6fbd7b1749c690,nadph,0.8111106614912732,0.2825307207970939,0.9260053687092228,0.1980534749983613,0.766313161499776,1.306875022546813,0.6679393519209297,0.6349392894679302,0.5462052925701034,0.649113133415214,1.199730593787167,1.215931925997214,6.473075335510124,0.8111106614912732,0.5315361895460119,0.41540583106774,0.3316153137477432 +fold1_WT_idx000916,test,O=C([O-])C[C@H](O)C(=O)[O-],MGLSTVYSPAGPRLVPAPLGRCRSAQPRRPRRAPLATVRCSVDATKQAQDGVATAVATEAPASRKECFGVFCTTYDLKAEDKTKSWRKLVNVAVSGAAGMISNHLLFKLASGEVFGQDQPIALKLLGSERSFQALEGVAMELEDSLYPLLREVSIGIDPYVVFQDVDWALLIGAKPRGPGMERAALLDINGQIFADQGKALNAVASRNDEVLVVGNPCNTNALICLKNAPNIPAKNFHALTRLDENRAKCQLALKAGVFYDKVSNVTIWGNHSTTQVPDFLNAKIDGRPVKEVIKDTKWLEEEFTLTVQKRGGVLIQKWGRSSAASTAVSIVDAIRSLVTPTPEGDWFSTGVYTTGNPYGIAEDIVFSMPCRSKGDGDYELASDVLMDDFLWERIKKSEAELLAEKKCVAHLTGEGNAFCDLPEDTMLPGEV,seq_5c080eb1e7732ab6,nadph,1.2921020114469184,0.592814007187787,0.9071386705565594,0.8731477145836926,2.1826462416136554,0.8049078070502859,1.639559015024579,1.7957568937916577,1.6941107597801324,0.7406594463253514,1.607668313706854,0.675425252036418,19.593048406460277,1.2921020114469184,0.7699441584866964,0.5704407518383582,0.5171183189850033 +fold1_WT_idx000922,test,[Mg+2],MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKEAIAEKRASWRKATENGFKVGTYEELIPQADLVINLTPDKQHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG,seq_b11eb93d37392ca7,nadph,0.0777344204954496,2.0906832876569488,1.2311016736909377,1.4292332840210915,1.6758618486717365,-0.8782287271599273,1.309552000280047,-0.5650498326722867,-1.349393517252499,-2.3624801278822742,0.5611281094445154,-0.2743805061868442,1.1960089249643284,0.0777344204954496,1.4459195301457646,0.6326617692290323,1.3001624411637722 +fold1_WT_idx000925,test,CC(=O)C(=O)[O-],MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKEAIAEKRASWRKATENGFKVGTYEELIPQADLVINLTPDKQHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG,seq_b11eb93d37392ca7,nadph,-0.5515627701945472,0.7324564973507337,-1.471038536298828,-0.687730016744252,-0.2042190337911645,-1.296306698098654,-0.3168565854521475,-0.2362019332236823,-0.3195492279136226,-0.7625758893649902,-0.2581604011675552,0.0370106201094244,0.2808259455264598,-0.5515627701945472,0.8558367235347719,0.7141356120382888,0.471663889829858 +fold1_MD_idx000935,test,O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1,MLEQPYLDLAKKVLDEGHFKPDQTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV,seq_d385a1b49b0dc77c,nadph,0.7122658001694565,0.5521239059727419,1.5275273651061183,0.9141536373469634,1.4158341727762662,0.6425254935734601,0.3577412065711678,0.15291777352413,0.8574649221754114,0.82932925513436,0.0403405932284969,0.3848235822581899,5.155440752013634,0.7122658001694565,0.7430504060780412,0.573054128915983,0.47300409227097157 +fold1_WT_idx000938,test,O=C(O)C(=O)COP(=O)(O)O,MAKVSLEKDKIKFLLVEGVHQKALESLRAAGYTNIEFHKGALDDEQLKESIRDAHFIGLRSRTHLTEDVINAAEKLVAIGCFCIGTNQVDLDAAAKRGIPVFNAPFSNTRSVAELVIGELLLLLRGVPEANAKAHRGVWNKLAAGSFEARGKKLGIIGYGHIGTQLGILAESLGMYVYFYDIENKLPLGNATQVQHLSDLLNMSDVVSLHVPENPSTKNMMGAKEISLMKPGSLLINASRGTVVDIPALCDALASKHLAGAAIDVFPTEPATNSDPFTSPLCEFDNVLLTPHIGGSTQEAQENIGLEVAGKLIKYSDNGSTLSAVNFPEVSLPLHGGRRLMHIHENRPGVLTALNKIFAEQGVNIAAQYLQTSAQMGYVVIDIEADEDVAEKALQAMKAIPGTIRARLLY,seq_f8c3e6b7dcb3cb68,nadph,0.694708266760788,0.1343588748048202,0.737413963280191,0.9846827708603304,0.4986096817396994,0.7877527912661071,0.6541961885416951,0.7240867854620366,0.3333120877431851,0.6863560745386938,0.8789301873938329,0.6617421367821092,4.95117488549832,0.694708266760788,0.36654996222182346,0.3228563233055655,0.17355883528772703 +fold1_MD_idx000938,test,N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21,MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRDLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV,seq_45db598929480ea8,nadph,0.5041691820621107,0.6695906605092219,0.8781785663816926,0.4720512041860877,0.9449022805172904,0.6008790481534045,0.1453191370945988,0.1986974693816233,0.9199395601270142,0.6604229428823424,0.0080610088160147,0.2132406030810387,3.192781380317831,0.5041691820621107,0.8182851950935088,0.7484159427791209,0.3308538001946804 +fold1_WT_idx000953,test,O=CCCC(=O)O,MPLVSLSFASSSSKAMALCSICPRIPLRFRPKPISPFLSKPQICLAYRVYSSLQSTTPSTRDELGTVSIGFLGMGIMGSPMAQNLIKAGCDVTVWNRTKSKCDPLVGLGAKYKSSPEEVTATCDLTFAMLADPESAIDVACGKNGAIFGISSGKGYVDVSTVDVASSILISKQIKDTGALFLEAPVSGSKKPAEDGQLIFLTAGDKPLYEKAAPFLDIMGKSKFYLGEVGNGAAMKLVVNMIMGSMMASFAEGILLSQKVGLDPNVLVEVVSQGAINAPMYSLKGPSMIKSVYPTAFPLKHQQKDMRLALGLAESVSQSTPIAAAANELYKVAKSYGLSDEDFSAVIEALKAAKSREA,seq_d4c8395d0bbab9cc,nadph,1.3546956882792167,0.1309731743838977,1.4559504974875506,1.3831951947415575,1.7397962683509929,1.5097166685541166,1.2085607513676089,0.5615990956069767,1.3362306984067502,1.3122051079511985,1.9118882268727528,1.1278143734526629,22.63058018925789,1.3546956882792167,0.36190216134184344,0.10577822934883194,0.3460984550380478 +fold1_WT_idx000957,test,N.N.O=S(=O)(O)O,MADADLDKQVNTAGAWPIATGGYYSQHNSPLAQINKSNVKNVKAAWSFSTGVLNGHEGAPLVIGDMMYVHSAFPNNTYALNLNDPGKIVWQHKPKQDASTKAVMCCDVVDRGLAYGAGQIVKKQANGHLLALDAKTGKINWEVEVCDPKVGSTLTQAPFVAKDTVLMGCSGAELGVRGAVNAFDLKTGELKWRAFATGSDDSVRLAKDFNSANPHYGQFGLGTKTWEGDAWKIGGGTNWGWYAYDPKLNLFYYGSGNPAPWNETMRPGDNKWTMTIWGRDLDTGMAKWGYQKTPHDEWDFAGVNQMVLTDQPVNGKMTPLLSHIDRNGILYTLNRENGNLIVAEKVDPAVNVFKKVDLKTGTPVRDPEFATRMDHKGTNICPSAMGFHNQGVDSYDPESRTLYAGLNHICMDWEPFMLPYRAGQFFVGATLAMYPGPNGPTKKEMGQIRAFDLTTGKAKWTKWEKFAAWGGTLYTKGGLVWYATLDGYLKALDNKDGKELWNFKMPSGGIGSPMTYSFKGKQYIGSMYGVGGWPGVGLVFDLTDPSAGLGAVGAFRELQNHTQMGGGLMVFSL,seq_9dd8d0ac7809322a,nadph,1.1330034713299444,0.6948669834880119,1.994974741134444,2.0243665453279283,-0.1161447705987853,0.6504444363985582,0.627726776157228,0.3941624456721125,1.168722289097751,0.7311801971088072,1.86106528419023,1.9935367688111696,13.583243036741807,1.1330034713299444,0.8335868182067252,0.37193988032603265,0.7460078477543439 +fold1_MD_idx000957,test,[Mg+2],MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCNTLYQFYVNDGKLSLQLYQRSADIFLGVPFDIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV,seq_1a99834860590df9,nadph,0.494124911070825,2.4508314777589635,2.8983510653832623,1.5636714131111322,2.647019402292261,-1.4193807381949777,0.7123416706023304,-1.67401263628604,-0.7557753086777438,-0.3151539538155355,0.7803396326783497,0.5038485636152115,3.1197867630475637,0.494124911070825,1.5655131675456977,0.47328510025324444,1.49225758220129 +fold1_MD_idx000960,test,N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21,MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIHDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV,seq_98a1fd7a2a50c872,nadph,0.5024516676904371,0.686630837379441,0.7564501015766669,0.4846577796404848,0.8806173905163593,0.64447759222348,0.1094865933997587,0.164462727967417,0.8872618833757707,0.6796401082485997,-0.0863907382132022,0.5038532381690359,3.1801797487984227,0.5024516676904371,0.8286319070488662,0.7644230378412932,0.31982535327414213 +fold1_WT_idx000963,test,O=O,MFLDTTPFRADEPYDVFIAGSGPIGATFAKLCVDANLRVCMVEIGAADSFTSKPMKGDPNAPRSVQFGPGQVPIPGYHKKNEIEYQKDIDRFVNVIKGALSTCSIPTSNNHIATLDPSVVSNSLDKPFISLGKNPAQNPFVNLGAEAVTRGVGGMSTHWTCATPEFFAPADFNAPHRERPKLSTDAAEDARIWKDLYAQAKEIIGTSTTEFDHSIRHNLVLRKYNDIFQKENVIREFSPLPLACHRLTDPDYVEWHATDRILEELFTDPVKRGRFTLLTNHRCTKLVFKHYRPGEENEVDYALVEDLLPHMQNPGNPASVKKIYARSYVVACGAVATAQVLANSHIPPDDVVIPFPGGEKGSGGGERDATIPTPLMPMLGKYITEQPMTFCQVVLDSSLMEVVRNPPWPGLDWWKEKVARHVEAFPNDPIPIPFRDPEPQVTIKFTEEHPWHVQIHRDAFSYGAVAENMDTRVIVDYRFFGYTEPQEANELVFQQHYRDAYDMPQPTFKFTMSQDDRARARRMMDDMCNIALKIGGYLPGSEPQFMTPGLALHLAGTTRCGLDTQKTVGNTHCKVHNFNNLYVGGNGVIETGFAANPTLTSICYAIRASNDIIAKFGRHRG,seq_127c07bcd2b3e3f6,4-oxonon-2-enal,0.8745064513547938,0.2647942183740107,0.7573645238716029,1.0363811822586122,0.638844182978114,0.9487388552990064,0.9396764308254124,0.2608396452328672,1.5274599321807358,0.8219855559407973,0.9735421249178052,0.8402320800429851,7.490424852994642,0.8745064513547938,0.5145815954481958,0.41545707415133504,0.3036274656740111 +fold1_WT_idx000964,test,OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,MFLDTTPFRADEPYDVFIAGSGPIGATFAKLCVDANLRVCMVEIGAADSFTSKPMKGDPNAPRSVQFGPGQVPIPGYHKKNEIEYQKDIDRFVNVIKGALSTCSIPTSNNHIATLDPSVVSNSLDKPFISLGKNPAQNPFVNLGAEAVTRGVGGMSTHWTCATPEFFAPADFNAPHRERPKLSTDAAEDARIWKDLYAQAKEIIGTSTTEFDHSIRHNLVLRKYNDIFQKENVIREFSPLPLACHRLTDPDYVEWHATDRILEELFTDPVKRGRFTLLTNHRCTKLVFKHYRPGEENEVDYALVEDLLPHMQNPGNPASVKKIYARSYVVACGAVATAQVLANSHIPPDDVVIPFPGGEKGSGGGERDATIPTPLMPMLGKYITEQPMTFCQVVLDSSLMEVVRNPPWPGLDWWKEKVARHVEAFPNDPIPIPFRDPEPQVTIKFTEEHPWHVQIHRDAFSYGAVAENMDTRVIVDYRFFGYTEPQEANELVFQQHYRDAYDMPQPTFKFTMSQDDRARARRMMDDMCNIALKIGGYLPGSEPQFMTPGLALHLAGTTRCGLDTQKTVGNTHCKVHNFNNLYVGGNGVIETGFAANPTLTSICYAIRASNDIIAKFGRHRG,seq_127c07bcd2b3e3f6,4-oxonon-2-enal,1.1112429993348818,0.9820111731591012,1.417483295690377,1.0956520880171317,1.0421267062018211,1.207960568494127,1.160188567850794,1.275227174246128,0.7756459206426141,1.1021335558119154,1.232754128467881,0.8032579879260311,12.919419473618422,1.1112429993348818,0.9909647688788443,0.9726427712454572,0.18967660030446154 +fold1_WT_idx000966,test,OCC1(O)OC[C@H](O)[C@@H](O)[C@@H]1O,MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ,seq_3898336aab26c3bd,menadione,1.5805593900351602,0.3033909956991585,1.616946109545283,1.7091722219318055,1.60357584129214,1.8357562551987383,1.5933222572075056,1.6079977702928858,1.7596231397509166,1.3944363529155512,1.3582053283718247,1.3265586238449474,38.06794121835672,1.5805593900351602,0.5508094005181452,0.5261948708631339,0.16281877525791794 +fold1_WT_idx000983,test,C=CCc1ccc(O)c(OC)c1,MSKTQEFRPLTLPPKLSLSDFNEFIQDIIRIVGSENVEVISSKDQIVDGSYMKPTHTHDPHHVMDQDYFLASAIVAPRNVADVQSIVGLANKFSFPLWPISIGRNSGYGGAAPRVSGSVVLDMGKNMNRVLEVNVEGAYCVVEPGVTYHDLHNYLEANNLRDKLWLDVPDLGGGSVLGNAVERGVGYTPYGDHWMMHSGMEVVLANGELLRTGMGALPDPKRPETMGLKPEDQPWSKIAHLFPYGFGPYIDGLFSQSNMGIVTKIGIWLMPNPRGYQSYLITLPKDGDLKQAVDIIRPLRLGMALQNVPTIRHILLDAAVLGDKRSYSSRTEPLSDEELDKIAKQLNLGRWNFYGALYGPEPIRRVLWETIKDAFSAIPGVKFYFPEDTPENSVLRVRDKTMQGIPTYDELKWIDWLPNGAHLFFSPIAKVSGEDAMMQYAVTKKRCQEAGLDFIGTFTVGMREMHHIVCIVFNKKDLIQKRKVQWLMRTLIDDCAANGWGEYRTHLAFMDQIMETYNWNNSSFLRFNEVLKNAVDPNGIIAPGKSGVWPSQYSHVTWKL,seq_47aece6eef1af13f,menadione,0.3384097782014804,0.8890311763181724,0.3212008658062916,0.6732040184364203,0.5842453197145959,0.4767758354116143,0.1868331036700976,0.4083290291421798,0.150152824666264,-0.2195351596676783,0.0806589183401527,0.7222330264948662,2.179765518315329,0.3384097782014804,0.9428844978671419,0.900554547937573,0.27934330582121736 +fold1_MD_idx000990,test,N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21,MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAM,seq_12d51411c8665a38,menadione,0.4503934729165713,0.7145050357728695,0.745570338629064,0.490105872664289,0.8445707746345426,0.6265169369793757,0.0457402001886965,0.1622444035312356,0.8722343987655926,0.6844963977852989,-0.1015613561696059,0.1340167621572232,2.820937557008827,0.4503934729165713,0.8452839971115444,0.773671262311536,0.3404964223690814 +fold1_WT_idx000990,test,OCc1cccc(F)c1,MSFGALRQLLLIACLALPSLAATNLPTADFDYVVVGAGNAGNVVAARLTEDPDVSVLVLEAGVSDENVLGAEAPLLAPGLVPNSIFDWNYTTTAQAGYNGRSIAYPRGRMLGGSSSVHYMVMMRGSTEDFDRYAAVTGDEGWNWDNIQQFVRKNEMVVPPADNHNTSGEFIPAVHGTNGSVSISLPGFPTPLDDRVLATTQEQSEEFFFNPDMGTGHPLGISWSIASVGNGQRSSSSTAYLRPAQSRPNLSVLINAQVTKLVNSGTTNGLPAFRCVEYAEQEGAPTTTVCAKKEVVLSAGSVGTPILLQLSGIGDENDLSSVGIDTIVNNPSVGRNLSDHLLLPAAFFVNSNQTFDNIFRDSSEFNVDLDQWTNTRTGPLTALIANHLAWLRLPSNSSIFQTFPDPAAGPNSAHWETIFSNQWFHPAIPRPDTGSFMSVTNALISPVARGDIKLATSNPFDKPLINPQYLSTEFDIFTMIQAVKSNLRFLSGQAWADFVIRPFDPRLRDPTDDAAIESYIRDNANTIFHPVGTASMSPRGASWGVVDPDLKVKGVDGLRIVDGSILPFAPNAHTQGPIYLVGKQGADLIKADQ,seq_1b50669e2732c1cb,menadione,1.401951260129399,0.2476436681093747,1.1266322707896568,1.0793652462826044,1.1882597608595753,1.5449044221969586,1.4110275876709235,1.5988619018652548,1.2652710459455458,1.6607773618560129,1.6712514456391323,1.4731615581883268,25.231975839298936,1.401951260129399,0.4976380894881085,0.45037236000534064,0.21167995996927663 +fold1_MD_idx000995,test,N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21,MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAW,seq_5abb48f3ec72e03a,menadione,0.4447025877941152,0.7068090633883953,0.74739925781288,0.4941907364967141,0.866750774159793,0.6067872863531412,0.043792204205597,0.1692734406043279,0.8782568402936042,0.6436517129400805,-0.1231097563386235,0.1200333814136376,2.7842138388956923,0.4447025877941152,0.840719372554478,0.7666589081913285,0.34502634954344497 +fold1_MD_idx001003,test,N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2,MLKREMNIADYDAELWQAMEQEKVRQEEHIELIASENYTSPRVMQAQGSQLTNKFAEGYPGKRYYGGCEYVDIVEQLAIDRAKELFGADYANVQPHSGSQANFAVYTALLEPGDTVLGMNLAHGGHLTHGSPVNFSGKLYNIVPYGIDATGHIDYADLEKQAKEHKPKMIIGGFSAYSGVVDWAKMREIADSIGAYLFVDMAHVAGLVAAGVYPNPVPHAHVVTTTTHKTLAGPRGGLILAKGGSEELYKKLNSAVFPGGQGGPLMHVIAGKAVALKEAMEPEFKTYQQQVAKNAKAMVEVFLERGYKVVSGGTDNHLFLVDLVDKNLTGKEADAALGRANITVNKNSVPNDPKSPFVTSGIRVGTPAITRRGFKEAEAKELAGWMCDVLDSINDEAVIERIKGKVLDICARYPVYA,seq_8371e1b1a93c737c,menadione,2.148519248665102,1.1959667438026376,2.153483888391937,2.4386436067144173,1.5030768626808535,2.280139730762301,1.8518841621032345,1.4232121603194243,2.83611763627385,2.5375095249742032,2.0037127751940367,2.457412139236768,140.7729619934471,2.148519248665102,1.0936026443835245,1.0043405480721475,0.43274335038308337 +fold1_WT_idx001003,test,O=O,MSQNLFNVEDYRKLRQKRLPKMVYDYLEGGAEDEYGVKHNRDVFQQWRFKPKRLVDVSRRSLQAEVLGKRQSMPLLIGPTGLNGALWPKGDLALARAATKAGIPFVLSTASNMSIEDLARQCDGDLWFQLYVIHREIAQGMVLKALHTGYTTLVLTTDVAVNGYRERDLHNRFKIPMSYSAKVVLDGCLHPRWSLDFVRHGMPQLANFVSSQTSSLEMQAALMSRQMDASFNWEALRWLRDLWPHKLLVKGLLSAEDADRCIAEGADGVILSNHGGRQLDCAISPMEVLAQSVAKTGKPVLIDSGFRRGSDIVKALALGAEAVLLGRATLYGLAARGETGVDEVLTLLKADIDRTLAQIGCPDITSLSPDYLQNEGVTNTAPVDHLIGKGTHA,seq_78e02ddde56b7192,menadione,1.259805327616005,0.1835499857692097,1.7617002329864442,0.8825660329803068,1.4186120015217976,1.281983421265986,1.4859352240772998,0.8691928804279959,0.8347481446290854,1.017880267942712,1.7737665493690455,1.2716685209593774,18.188853609794656,1.259805327616005,0.42842734012806616,0.2661521028702204,0.3357276335170659 +fold1_MD_idx001015,test,O=C(O)CCC(=O)C(=O)O,MTVNPITHYIGSFIDEFALSGITDAVVCPGSRSTPLAVLCAAHPDISVHVQIDERSAGFFALGLAKAKQRPVLLICTSGTAAANFYPAVVEAHYSRVPIIVLTADRPHELREVGAPQAINQHFLFGNFVKFFTDSALPEESPQMLRYIRTLASRAAGEAQKRPMGPVHVNVPLREPLMPDLSDEPFGRMRTGRHVSVKTGTQSVDRESLSDVAEMLAEAEKGMIVCGELHSDADKENIIALSKALQYPILADPLSNLRNGVHDKSTVIDAYDSFLKDDELKRKLRPDVVIRFGPMPVSKPVFLWLKDDPTIQQIVIDEDGGWRDPTQASAHMIHCNASVFAEEIMAGLTAATRSSEWLEKWQFVNGRFREHLQTISSEDVSFEGNLYRILQHLVPENSSLFVGNSMPIADVDTFFEKQDRPFRIYSNRGANGIDGVVSSAMGVCEGTKAPVTLVIGDLSFYHDLNGLLAAKKLGIPLTVILVNNDGGGIFSFLPQASEKTHFEDLFGTPTGLDFKHAAALYGGTYSCPASWDEFKTAYAPQADKPGLHLIEIKTDRQSRVQLHRDMLNEAVREVKKQWEL,seq_c2c565b17a547829,4-benzoylpyridine,1.420758892310733,0.3531908648655593,1.1393113764222769,1.9253533288933764,1.5853314555496807,1.2712348566335678,1.6156199286794273,0.8961429264583493,0.7776745278145373,1.3662367339998376,2.404927442398949,1.225756346257327,26.348681773727478,1.420758892310733,0.5942986327306831,0.3758060942202925,0.46039183790815397 +fold1_WT_idx001020,test,COc1cccc(OC)c1O,MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDPHK,seq_d4ec02f77a900bb9,p-nitrobenzaldehyde,1.3494042263758064,1.1384523339907728,1.000631214059788,1.5699062733270284,1.2014297195084105,1.469793989721475,1.270032874684484,1.3720384271828838,1.487828517834794,1.4846796588117712,1.3399031074581116,1.297798481169316,22.35652122880829,1.3494042263758064,1.0669828180391532,1.0550281111646191,0.1592734084622702 +fold1_MD_idx001020,test,O=C(O)CCC(=O)C(=O)O,MTVNPITHYIGSFIDEFALSGITDAVVCPGSRSTPLAVLCAAHPDISVHVQIDERSAGFFALGLAKAKQRPVLLICTSGTAAANFYPAVVEAHYSRVPIIVLTADRPHELREVGAPQAINQHFLFGNFVKFFTDSALPEESPQMLRYIRTLASRAAGEAQKRPMGPVHVNVPLREPLMPDLSDEPFGRMRTGRHVSVKTGTQSVDRESLSDVAEMLAEAEKGMIVCGELHSDADKENIIALSKALQYPILADPLSNLRNGVHDKSTVIDAYDSFLKDDELKRKLRPDVVIRFGPMPVSKPVFLWLKDDPTIQQIVIDEDGGWRDPTQASAHMIHCNASVFAEEIMAGLTAATRSSEWLEKWQFVNGRFREHLQTISSEDVSFEGNLYRILQHLVPENSSLFVGNSMPIRDVDTFFEKQDRPFRIYSNRGANGIDGVVSSAMGVCEGTKAPVTLVIGDLSFYHDLNGLLAAKKLGIPLTVILVNNDGGGIFSFAPQASEKTHFEDLFGTPTGLDFKHAAALYGGTYSCPASWDEFKTAYAPQADKPGLHLIEIKTDRQSRVQLHRDMLNEAVREVKKQWEL,seq_a57cd17c297b4ce8,p-nitrobenzaldehyde,1.3659327412998252,0.3496078138517575,1.0286653338783978,1.911716660801536,1.4002818327437296,1.1683919622490393,1.6308870711993764,0.7770484981394571,0.8056452427807409,1.6686318555134885,2.1536202461215823,1.1144387095709036,23.223771045632507,1.3659327412998252,0.591276427613817,0.39217488336021195,0.44250047990161734 +fold1_MD_idx001024,test,N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1O,MLNNAMSVVILAAGKGTRMYSDLPAVLHTLAGKAMVQHVIDAANELGAAHVHLVYGHGGDLLKQALKDDNLNWVLQAEQLGTGHAMQQAAPFFADDEDILMLYGDVPLISVETLQRLRDAKPQGGIGLLTVKLDDPTGYGRITRENGKVTGIVEHKDATDEQRQIQEINTGILIANGADMKRWLAKLTNNNAQGEYYITDIIALAYQEGREIVAVHPQRLSEVEGVNNRLQLSRLERVYQSEQAEKLLLAGVMLRDPARFDLRGTLTHGRDVEIDTNVIIEGNVTLGHRVKIGTGCVIKNSVIGDDCEISPYTVVEDANLAAACTIGPFARLRPGAELLEGAHVGNFVEMKKARLGKGSKAGHLTYLGDAEIGDNVNIGAGTITCNYDGANKFKTIIGDDVFVGSDTQLVAPVTVGKGATIAAGTTVTRNVGENALAISRVPQTQKEGWRRPVKKK,seq_e8f48a8d9f3b47d8,menadione,-0.1805986525582484,1.863148641139167,-0.3375268657123126,0.4298850876227821,-0.0817309042603696,-0.3258456529979724,-0.5255903325026335,-0.8710633323571898,0.4387238732360806,-0.5897530593798478,0.1587496275252032,-0.1018349667562242,0.6597833435541152,-0.1805986525582484,1.3649720294347305,1.3013534723985283,0.4118589333928062 +fold1_WT_idx001034,test,COc1cccc(OC)c1O,MDRRGFNRRVLLGGAAAATSLSIAPEVAGAAPAAKGITARTAPAGGEVRHLKMYAEKLADGQMGYGFEKGKASVPGPLIEVNEGDTLHIEFTNTMDVRASLHVHGLDYEISSDGTAMNKSDVEPGGTRTYTWRTHKPGRRDDGTWRPGSAGYWHYHDHVVGTEHGTGGIRNGLYGPVIVRRKGDVLPDATHTIVFNDMTINNRKPHTGPDFEATVGDRVEIVMITHGEYYHTFHMHGHRWADNRTGILTGPDDPSRVIDNKITGPADSFGFQIIAGEGVGAGAWMYHCHVQSHSDMGMVGLFLVKKPDGTIPGYEPHEHGGATAKSGESGEPTGGAAAHEHEH,seq_ba92f1c57620ba15,menadione,1.5817417239393916,0.8958795382000435,1.4275101141852298,1.5199680148204309,1.762465268476182,1.8017975113773588,1.6414878154994206,1.412629815858902,1.310646641543704,1.6521185465649555,1.7281749297090423,1.5606185813586946,38.17171951143918,1.5817417239393916,0.946509132655382,0.9336810862174566,0.1553034688596293 +fold1_MD_idx001044,test,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MGLRTAKKRGLGGGGKWKREEGGGTRGRREVRPACFLQSGGRGDPGDVGGPAGNPGCSPHPRAATRPPPLPAHTPAHTPEWCGAASAEAAEPRRAGPHLCIPAPGLTKTPILEKVPRKMAAKTPSSEESGLPKLPVPPLQQTLATYLQCMRHLVSEEQFRKSQAIVQQFGAPGGLGETLQQKLLERQEKTANWVSEYWLNDMYLNNRLAPPVNSSPAVIFARQHFPGTDDQLRFAASLISGVLSYKALLDSHSIPTDCAKGQLSGQPLCMKQYYGLFSSYRLPGHTQDTLVAQNSSIMPEPEHVIVACCNQFFVLDVVINFRRLSEGDLFTQLRKIVKMASNEDERLPPIGLLTSDGRSEWAEARTVLVKDSTNRDSLDMIERCICLVCLDAPGGVELSDTHRALQLLHGGGYSKNGANRWYDKSLQFVVGRDGTCGVVCEHSPFDGIVLVQCTEHLLKHVTQSSRKLIRADSVSELPAPRRLRWKCSPEIQGHLASSAEKLQRIVKNLDFIVYKFDNYGKTFIKKQKCSPDAFIQVALQLAFYRLHRRLVPTYESASIRRFQEGRVDNIRSATPEALAFVRAVTDHKAAVPASEKLLLLKDAIRAQTAYTVMAITGMAIDNHLLALRELARAMCKELPEMFMDETYLMSNRFVLSTSQVPTTTEMFCCYGPVVPNGYGACYNPQPETILFCISSFHSCKETSSSKFAKAVEESLIDMRDLCSLLPPTESKPLATKEKATRPSQGHQP,seq_7a3e9f4141400f7c,menadiol,1.106736905365497,0.3187352644221717,0.6275855698212225,1.5215724310974332,1.6271392725352718,1.0353009376261482,0.6534929168375956,0.7819716735792828,1.8706236527167177,0.8883843046674087,1.3179620447678402,0.743336250006049,12.786064925125585,1.106736905365497,0.5645664393339119,0.3729580300060993,0.42383672832370395 +fold1_MD_idx001049,test,CC(=O)OP(=O)(O)O,MVTFLEKISERAKKLNKTIALPETEDIRTLQAAAKILERGIADIVLVGNEADIKALAGDLDLSKAKIVDPKTYEKKDEYINAFYELRKHKGITLENAAEIMSDYVYFAVMMAKLGEVDGVVSGAAHSSSDTLRPAVQIVKTAKGAALASAFFIISVPDCEYGSDGTFLFADSGMVEMPSVEDVANIAVISAKTFELLVQDVPKVAMLSYSTKGSAKSKLTEATIASTKLAQELAPDIAIDGELQVDAAIVPKVAASKAPGSPVAGKANVFIFPDLNCGNIAYKIAQRLAKAEAYGPITQGLAKPINDLSRGASDEDIVGAVAITCVQAAAQDK,seq_524f104a7fc45461,menadiol,4.198235318212168,0.2312868635263463,4.076325102776105,4.115240464988873,3.819749385962807,4.652291002606633,3.752239280712919,4.382247398932135,4.273345014694072,3.846146094116515,4.698516969166473,4.366252468165156,15784.663145449142,4.198235318212168,0.48092292888398064,0.3606670945660208,0.3181290782428593 +fold1_WT_idx001050,test,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MGALDRRGFNRRVLLGGAAVATSLSLAPEARSDAGPAQAAPGGEVRRIKLYAERLADGQMGYGLEKGRATIPGPLIELNEGDTLHIEFENTMDVRASLHVHGLDYEVSSDGTTLNKSDVEPGGTRTYTWRTHAPGRRSDGTWRAGSAGYWHYHDHVVGTEHGTGGIRKGLYGPVIVRRKGDVLPDATHTIVFNDMLINNRPAHSGPNFEATVGDRVEFVMITHGEYYHTFHMHGHRWADNRTGMLTGPDDPSQVVDNKIVGPADSFGFQVIAGEGVGAGAWMYHCHVQSHSDMGMVGLFLVKKTDGTIPGYEPHEHSGQRAEHHH,seq_661717595b895236,daunorubicin,2.094256441065196,1.8561968031027536,1.8171356176027067,1.9374840944436,2.016183390753157,1.697712901336239,1.4476193485278688,2.228596210580669,2.257672731037483,1.7475228582591442,3.041703717804417,2.7509335403066766,124.23856916884085,2.094256441065196,1.3624231365852364,1.2800490386004268,0.46655252853336504 +fold1_MD_idx001055,test,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS,MVTFLEKISERAKKLNKTIALPETEDIRTLQAAAKILERGIADIVLVGNEADIKALAGDLDLSKAKIVDPKTYEKKDEYINAFYELRKHKGITLENAAEIMSDYVYFAVMMAKLGEVDGVVSGAAHSSSDTLRPAVQIVKTAKGAALASAFFIISVPDCEYGSDGTFLFADSGMVEMPSVEDVANIAVISAKTFELLVQDVPKVAMLSYSTKGSAKSKLTEATIASTKLAQELAPDIAIDGELQVDAAIVPKVAASKAPGSPVAGKANVFIFPDLNCGNIAYKIAQRLAKAEAYGPITQGLAKPINDLSQGCSDEDIVGAVAITCVQAAAQDK,seq_fb79a78832e76567,daunorubicin,3.5214302416563847,0.129965564537164,3.666879143037888,3.4803654400282604,3.527474002133593,3.613392301426981,2.979820780773246,3.3222415953562128,3.991903257458093,3.555355627066005,3.5674291044672306,3.5094411648163386,3322.2341769741984,3.5214302416563847,0.360507370988672,0.26656107150120556,0.24271538825812672 +fold1_WT_idx001064,test,COc1ccccc1O,MFPGARILATLTLALHLLHGAHAAIGPAGNMYIVNEDVSPDGFARSAVVARSVPATDPTPATASIPGVLVQGNKGDNFQLNVVNQLSDTTMLKTTSIHWHGFFQAGSSWADGPAFVTQCPVASGDSFLYNFNVPDQAGTFWYHSHLSTQYCDGLRGPFVVYDPSDPHLSLYDIDNADTVITLEDWYHIVAPQNAAIPTPDSTLINGKGRYAGGPTSPLAIINVESNKRYRFRLVSMSCDPNFTFSIDGHSLLVIEADAVNIVPITVDSIQIFAGQRYSFVLTANQAVDNYWIRANPNLGSTGFVGGINSAILRYAGATEDDPTTTSSTSTPLLETNLVPLENPGAPGPPVPGGADININLAMAFDFTTFELTINGVPFLPPTAPVLLQILSGASTAASLLPSGSIYELEANKVVEISMPALAVGGPHPFHLHGHTFDVIRSAGSTTYNFDTPARRDVVNTGTGANDNVTIRFVTDNPGPWFLHCHIDWHLEIGLAVVFAEDVTSISAPPAAWDDLCPIYNALSDNDKGGIVPS,seq_c79e408db43602ba,4-benzoylpyridine,4.117426982567331,1.283468754883728,3.989826562056933,4.263947968003823,4.568205128412429,3.776286776923361,4.840331395003608,3.664169890991548,4.212874588586621,3.9635181731329294,4.551658799211349,3.3434505433507016,13104.69696077738,4.117426982567331,1.1329028002806454,1.0454153222008415,0.4365496065642928 +fold1_MD_idx001070,test,CC(N)Cc1c[nH]c2ccccc12,MSTPSVHCLKPSPLHLPSGIPGSPGRQRRHTLPANEFRCLTPEDAAGVFEIEREAFISVSGNCPLNLDEVQHFLTLCPELSLGWFVEGRLVAFIIGSLWDEERLTQESLALHRPRGHSAHLHALAVHRSFRQQGKGSVLLWRYLHHVGAQPAVRRAVLMCEDALVPFFQRFGFHPAGPCAIVVGSLTFTEMHCSLRGHAALRRNSDR,seq_a61b404c8b397ca0,nadph,0.6687324198148252,0.4322337215871964,1.2025422384539817,1.127090675440229,0.598430228430241,1.5693197162806518,0.4943399243847285,0.8711515184804404,-0.3574425536349009,0.7382793524892663,0.31461581188793,0.1289972859356842,4.663719478254327,0.6687324198148252,0.6574448429999253,0.3827951741503856,0.5345105950627849 +fold1_MD_idx001075,test,OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,MATDRLTRVHELRERLDETLSANRNEILALLSRIEGKGKGILQHHQVIAEFEEIPEESRQKLTDGAFGEVLRSTQEAIVLPPWVALAVRPRPGVWEYLRVNVHALVVEVLQPAEYLRFKEELVDGSSNGNFVLELDFEPFTASFPRPTLNKSIGNGVQFLNRHLSAKLFHDKESLHPLLEFLRLHSVKGKTLMLNDRIQNPDALQHVLRKAEEYLGTVPPETPYSAFEHKFQEIGLERGWGDNAERVLESIQLLLDLLEAPDPCTLETFLGRIPMVFNVVILSPHGYFAQDNVLGYPDTGGQVVYILDQVRALENEMLHRIKQQGLDIVPRILIITRLLPDAVGTTCGQRLEKVFGTEHSHILRVPFRTENGIVRKWISRFEVWPYLETYTEDVAHELAKELQGKPDLIVGNYSDGNIVASLLAHKLGVTQCTIAHALEKTKYPESDIYWKKLEERYHFSCQFTADLFAMNHTDFIITSTFQEIAGSKDTVGQYESHTAFTLPGLYRVVHGIDVFDPKFNIVSPGADQTIYFPHTETSRRLTSFHTEIEELLYSSVENEEHICVLKDRSKPIIFTMARLDRVKNITGLVEWYGKNAKLRELVNLVVVAGDRRKESKDLEEKAEMKKMYSLIETYKLNGQFRWISSQMNRVRNGELYRVIADTKGAFVQPAVYEAFGLTVVEAMTCGLPTFATCNGGPAEIIVHGKSGFHIDPYHGDRAADLLVEFFEKVKVDPSHWDKISQAGLQRIEEKYTWQIYSQRLLTLTGVYGFWKHVSNLDRRESRRYLEMFYALKYRKLAESVPLAVE,seq_2588eb7bc5ee521b,nadp+,0.859301226159684,0.1687021742962492,1.01730062326848,1.0655685493162208,0.8548276532850376,0.6081402713095433,0.7126598137735211,1.0698985785779496,0.879253303494624,0.8975549525214331,0.6086167525592132,0.8791917634908181,7.232712898125672,0.859301226159684,0.4107337024110016,0.3775520052066588,0.16173020021220608 +fold1_MD_idx001079,test,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O,MKDTIVLYPNLGRGHLVSMVELGKLILTHHPSLSITILILTPPTTPSTTTTTLACDSNAQYIATVTATTPSITFHRVPLAALPFNTPFLPPHLLSLELTRHSTQNIAVALQTLAKASNLKAIVIAFMNFNDPKALTENLNNNVPTYFYYTSGASTLALLLYYPTIHPTLIEKKDTDQPLQIQIPGLSTITADDFPNECKDPLSYACQVFLQIAETMMGGAGIIVNTFEAIEEEAIRALSEDATVPPPLFCVGPVISAPYGEEDKGCLSWLNLQPSQSVVLLCFGSMGRFSRAQLKEIAIGLEKSEQRFLWVVRTELGGADDSAEELSLDELLPEGFLERTKEKGMVVRDWAPQAAILSHDSVGGFVTHCGWNSVLEAVCEGVPMVAWPLYAEQKMNRMVMVKEMKVALAVNENKDGFVSSTELGDRVRELMESDKGKEIRQRIFKMKMSAAEAMAEGGTSRASLDKLAKLWKQS,seq_e9b168235d87f1eb,sinapoyl aldehyde,1.026878253194543,0.0705196958155307,1.0971278048760738,0.7848960172631683,1.122840163322812,1.3637210781028437,0.849178964713474,1.1108191503288711,1.1869655807956987,1.0928125949445544,0.8149811597338752,0.8454400178640582,10.638447462896266,1.026878253194543,0.2655554477233158,0.19303268287366077,0.18236797733738075 +fold1_WT_idx001086,test,COc1ccccc1O,MNTDRRTLLKLTAGLLLSPLARGQASFPEPPVLKSREGLLEVRLKAAPTPVTVAGREARLWTYGGSFPGPTLRVRPGDTVRLELENLLPESTNLHWHGLPISPKVDDPFLEIPPRETWSYVFTVPQDLAGTFWYHPHLHGRVAPQLFAGLAGAIVVESPVDGIPELREAEEHLLVLKDLELASGRPAAHTPMDWINGKEGNLLLVNGASRPTLRASKATLRLRLLNASNARYYRLQLEGHPLYLIASDGGFLEEPYEVPELLLAPGERAEVLVRFQKEGAFRLLALPYDRGVHMMGGMEHMGHGGMAMGTSQRPQTLLTLVAPPRPKPLPLPKALAKLPALSPNQARVTRRITFTEDMMAGRFFINGKTFDHRRVDFRGRVGDLEVWELENQGDMDHPFHLHTHPFQVLSVNGKAFPYRALKDVVNLKAKEVVRLLVPLKDLPGKTVFHCHIVEHEDRGMMGVLEVG,seq_9801682ac5a3d480,coniferaldehyde,0.0123437082202708,0.663862366690369,-0.0528591690445036,0.6069767052416233,0.5039212678459706,0.286193480320059,-0.0850325316807195,-0.7306616163609593,0.1829689881826378,-0.1175075522265004,-0.416895717263278,-0.0536667728116212,1.0288302101669142,0.0123437082202708,0.8147774952036716,0.71888972779531,0.3834839318156029 +fold1_WT_idx001092,test,COc1ccccc1O,MAKFQSLLTFITLSLVASVYASIGPVADLTISNGAVSPDGFSRQAILVNDVFPSPLITGNKGDRFQLNVIDNMTNHTMLKSTSIHWHGFFQHGTNWADGPAFVNQCPISTGHAFLYDFQVPDQAGTFWYHSHLSTQYCDGLRGPIVVYDPQDPHKSLYDVDDDSTVITLADWYHLAAKVGPAVPTADATLINGLGRSISTLNADLAVITVTKGKRYRFRLVSLSCDPNHTFSIDGHSLTVIEADSVNLKPQTVDSIQIFAAQRYSFVLNADQDVDNYWIRALPNSGTRNFDGGVNSAILRYDGAAPVEPTTTQTPSTQPLVESALTTLEGTAAPGNPTPGGVDLALNMAFGFAGGRFTINGASFTPPTVPVLLQILSGAQSAQDLLPSGSVYSLPANADIEISLPATSAAPGFPHPFHLHGHTFAVVRSAGSSTYNYANPVYRDVVSTGSPGDNVTIRFRTDNPGPWFLHCHIDFHLEAGFAVVMAEDIPDVAATNPVPQAWSDLCPTYDALSPDDQ,seq_5073d096b2f45ab8,nadph,4.2669569484630445,1.5458249565524227,4.49398674004868,4.512956676219849,3.931768404640082,4.612543370895928,5.043566275419068,3.053166121616336,4.961796990749952,4.551330585857717,4.765711193928139,2.7427431252546883,18490.853103852125,4.2669569484630445,1.2433120913722437,0.9951052704929629,0.7453794048600685 +fold1_WT_idx001096,test,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MQRRDFLKLTAAVGMASALPLWSRAVFAASRPALPIPSLLAADARNRIALRIQAGKTRFGALNATTWGYNGSLLGPALQLTQGKTVTVDITNQLAEETTLHRHGLEVPGEVDGGPQGVIAPGATRTVSFTPTQRAATCWFHPHQHGSTGRQVAMGLAGLVLIEDEESGRLLLPKQWGIDDVPVIVQDKKFTAAGEIDYQLDVMSAAVGWFGDTLLTNGALYPEHAAPRGWLRLRLLNGCNARSLNFATSDKRPLYVVASDGGLLAEPVKVDELPVLMGERFEVLVDTSDGKPFDLVTLPVSQMGMAVAPFDKPQPVLRVQPLVIPASGKLLDTLAALPALPSLTGLTQRQLQLSMDPMLDRMGLQALMEKYGDQAMAGMDHGMMGHGDMSDMGNMHHGDMSMNHGSGMEHGMSSGKGFDFHNANRINGKAFDMNEPMFAAARGQYERWVISGKGDMMLHPFHIHGTQFRILSENGKPPAAHRRGWKDTVRVEGDVSEVLVKFDHPAPKEFAYMAHCHLLEHEDTGMMLGFTV,seq_53a272abef2ad6ff,nadph,1.7325577049701948,3.245471499134589,1.9515972686497576,2.189765288712516,0.8775730500412143,1.999176070978112,1.0088535988329452,2.137570115836038,2.540095050532084,1.983730947307762,1.8033797981176392,0.8338358606938776,54.02038872131697,1.7325577049701948,1.8015192197516487,1.7082128029728822,0.5722591361386186 +fold1_MD_idx001101,test,OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,MENGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYGEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMYEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGMSTVPEVIVARHCGLRVFGFSLITNAVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLPDKAS,seq_67a58d2fe5ec4952,nadph,1.2283694569665102,0.9711790649255344,1.260824326890742,0.9836839703823982,1.883573061937772,1.213032832363375,1.2797721086605414,1.0550676117132582,1.3527883658873194,0.8363624694683167,1.095155889101596,1.3234339332597829,16.918796119218527,1.2283694569665102,0.9854841779174004,0.948300108229302,0.26815288485829963 +fold1_WT_idx001104,test,[Cu+2],MTGITRRRLLSLGAGAAFLTAIRPFDSIAQDAHMGHGAASSATATAGRPLPLPPLIEPDASGVVKLKVQTGRHSFEEGSEAASAGINGAYLGPLVRLKNGETVTLSVENGMDEETTLHWHGLFVPSVLDGGPHNLIEAGAEWKPKVTVNQPASFNWFHPHLHGNTARQAHMGIAGLMVVTDGKDAERGLPEDYGVDDIPLVLQDRRVIEGDKVYQPDIMDLMHGFRGDKLIVNGVVSPEARVPVSIVRLRILNGANARNFHVRLSDNRPLLVIASDGGFIGKPEAVERLTISPGERYEVLVDFSKGEAADLLTYGDDSGGDDLHLMRFVVDSTLRGKITAVPDRLDGPDAADEKLSVKRRSFFFDERMAENMKLMMAKPPVDPHAGHNMGNMDMSSMSGAMDHDMHGARTSADAGPALEALTSGVEMAIAGKPFDMDRIDVEAKLGSWEIWDLTTKEMPHPFHIHGASFRILSLNGKAPPAHQSGWKDTALINGKAEILVHFDREGAKSHPFMFHCHVLEHEDVGMMAQFVTV,seq_74161baf5c307262,d-glucuronate,0.6750320316146247,0.900862950052568,2.237659474236133,-0.6239702960818606,1.6688801041591446,0.6343882640035491,0.3490942268525597,0.9835790167031802,0.030302535912747,0.2907925948024695,1.7774467659198796,-0.5978523703615551,4.731861577648119,0.6750320316146247,0.94913800369207,0.17021348723506738,0.9337506727257794 +fold1_MD_idx001111,test,OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,MENGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYGEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMYEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGASTVPEVIVARHCGLRVFGFSLITNKVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLPDKAS,seq_1ee0efa28db60bd6,glyceraldehyde,1.1533747137928276,0.8275572035691301,1.3168188179819862,1.0211991265641271,1.0678485878087445,1.244416369455795,1.2607072641279466,1.0664391601013763,1.3143166884535054,0.8881437578464716,1.036398307784924,1.3174590578033998,14.235565167561091,1.1533747137928276,0.9097017113148299,0.8977666387083713,0.1468750012473293 +fold1_WT_idx001114,test,COc1cccc(OC)c1O,MPDIFQQEARGWLRCGAPPFAGAVAGLTTKHGGESKGPFASLNMGLHVGDDRTDVVNNRRRLAEWLAFPLERWVCCEQVHGADIQKVTKSDRGNGAQDFATAVLGVDGLYTDEAGVLLALCFADCVPIYFVAPSAGLVGLAHAGWRGTAGGIAGHMVRLWQTREHIAPSDIYVAIGPAIGPCCYTVDDRVVDSLRPTLPPESPLPWRETSPGQYALDLKEANRLQLLAAGVPNSHIYVSERCTSCEEALFFSHRRDRGTTGRMLAFIGRREEWT,seq_76721cb176f2a6c7,glyceraldehyde,1.3535050607716437,0.8087100289283959,1.5338860512690662,0.8599026274009179,1.6521788682010097,1.2201131652052963,1.215806906547058,1.3213724798878483,1.1783269804634673,1.270395053147287,1.6088038324518277,1.6742646431426549,22.568622942383616,1.3535050607716437,0.8992830638505297,0.8647698014010066,0.246745252260828 +fold1_WT_idx001124,test,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MPDIFQQEARGWLRCGAPPFAGAVAGLTTKHGGESKGPFASLNMGLHVGDDRTVVVANRGRLAQWLSFPLERWVCCEQVHGADIRKVTKNERGNGAQDFATAVPGVDGLYTDEAEVLLALCFADCVPIYFVAPSAGLVGLAHAGWRGTAGGIAGHMVRLWQTREHIAPSDIYVAIGPAIGPCCYTVDDRVVDSLRPTLPPESPLPWRETSPGQYALDLKEANRLQLIAAGVPNSHIYVSERCTSCEEALFFSHRRDRGTTGRMLAFIGRREETA,seq_45dabf47757017c6,nadph,1.7372031329675903,1.878058127824208,1.2112644585974448,2.7026748390433446,0.8835148430834301,1.0154451859375695,1.7695979911314443,1.4836406149010473,3.164460087157861,2.496408162367656,1.2542012300609366,1.3908239173951715,54.60131886379687,1.7372031329675903,1.3704226092064475,1.15282472548424,0.7409812954025184 +fold1_WT_idx001127,test,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MDRRKFIKTSLFSALGFSVGGLSLLSCGGGGTTGSSSGQGSGTLSKQSLNIPGYFLFPDGQRVSITAKWTTLEVIPGKSTDMLVYEIDNEYNPVIFLRKGQTFSADFVNNSGEDSIIHWHGFRAPWKSDGHPYYAVKDGETYSYPDFTIIDRSGTYFYHPHPHGRTGYQVYYGLAGMIIIEDEDEDNLKQALDLEYGVIDIPLIIQDKTFDSSGQLVYNPMGHMGFWGDTILVNLTPNPYMDVERKIYRFRILNGSNARPYRLALLRGNQRMRFWVIGVEGGLLDTPKEVNEILVAPGERIDILVDFRDASVNDVIKLYNFPHNLIGMGMIGMRMGMGMERGMGMGNGMNMDMGMADNSEFEVMEFRVTKDSAYDKSIPQRLSEVTPINTDGAQVQRITLGMRRMVFTINGETWEDGYANPQDINNPKVLFEQNNGDVVIIEYVNNTGMYHPMHIHGFQFQVLERSLGPLRATDLGWKDTVIVAPMETVRIAVDMSHPYNEHQIYLLHCHILEHHDEGMMVNYRVNA,seq_b3bbdfaff6172a8d,nadph,2.848683523218256,0.555588126662979,2.8006660189864063,3.091928914348962,2.618096545360102,3.2580279456798893,1.4534759179890564,2.7320202955329527,3.4279300746520787,2.598540698623404,3.373295878723749,3.132852942285956,705.8030377548761,2.848683523218256,0.7453778415427835,0.5059042500654334,0.547402061038055 +fold1_MD_idx001130,test,O=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O,MKPYQRQFIEFALNKQVLKFGEFTLKSGRKSPYFFNAGLFNTGRDLALLGRFYAEALVDSGIEFDLLFGPAYKGIPIATTTAVALAEHHDKDLPYCFNRKEAQDHGEGGSLVGSALQGRVMLVDDVITAGTAIRESMEIIQAHGATLAGVLISLDRQERGRGEISAIQEVERDYGCKVISIITLKDLIAYLEEKPDMAEHLAAVRAYREEFGV,seq_ee76e90ee95a2887,nadph,0.4555259249297941,0.5456049178999353,0.9809620917569938,0.0208424324751647,0.0508590355436531,0.7211119292457344,0.1840922735207939,1.486599060449668,0.7594842724107789,0.2760555168486354,-0.0401048975809722,0.1153575346274916,2.85447290462512,0.4555259249297941,0.7386507414874335,0.5598189233717473,0.48187933233832825 +fold1_WT_idx001133,test,Nc1c(N=Nc2ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc2)c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3)c([O-])c12.[Na+].[Na+].[Na+].[Na+],MNLEKFVDELPIPEVAEPVKKNPRQTYYEIAMEEVFLKVHSDLPPTKLWTYNGGLPGPTIKANRNEKVKVKWMNKLPLKHFLPVDHTIHAGHHDEPEVKTVVHLHGGVTPASSDGYPEAWFSRDFEATGPFFEREVYEYPNHQQACTLWYHDHAMALTRLNVYAGLAGFYLISDAFEKSLELPKDEYDIPLMIMDRTFQEDGALFYPSRPNNTPEDSDLPDPSIVPFFCGETILVNGKVWPYLEVEPRKYRFRILNASNTRTYELHLDNDATILQIGSDGGFLPRPVHHQSFSIAPAERFDVIIDFSAYENQTIVLKNKAGCGQEVNPETDANIMQFKVTRPLKGRAAKTLRPIFKPLPPLRPSRADNERTLTLTGTQDKYGRPILLLDNQFWNDPVTENPRLGSVEVWNIVNPTRGTHPIHLHLVQFRVIDRRPFDTDIYQSTGEIVYTGPNEAPPLHEQGYKDTIQAHAGEVIRIIARFVPYSGRYVWHCHILEHEDYDMMRPMDIIQ,seq_9f736ea6ac7aea54,nadph,0.5511746826879389,0.4966122093924393,0.4726834127261965,0.7045860636499601,0.79220966752962,0.3894915718155671,0.1416453356229493,1.018329273756339,0.8477635570582618,0.450055389540915,0.7121459360932556,-0.0171633809136765,3.5577438999274213,0.5511746826879389,0.7047071798927831,0.6339660244464708,0.30773249623654647 +fold1_MD_idx001143,test,O=P([O-])([O-])OP(=O)([O-])[O-],MKPYQRQFIEFALNKQVLQFGEFTLKSGRKSPYFFNAGLFNTGRDLALLGRFYAEALVDSGIEFDLLFGPAYKGIPIATTTAVALAEHHDKDLPYCFNRKEAKDHGEGGSLVGSALQGRVMLVDDVITAGTAIRESMEIIQAHGATLAGVLISLDRQERGRGEISAIQEVERDYGCKVISIITLKDLIAYLEEKPDMAEHLAAVRAYREEFGV,seq_54ea437175428e6e,dihydroxyacetone,0.2531443934838254,0.4804888705203471,1.1991124089085314,0.0590517381432574,-0.5807514600514297,0.0316467187837563,-0.6145112866887902,0.9039810343127916,0.6546739130237651,0.5194883774794206,0.5895068781490862,-0.2307543872221341,1.7912012905752317,0.2531443934838254,0.6931730451484298,0.37041061126620983,0.585905154083611 +fold1_WT_idx001144,test,[Cu+2],MKLNRRDFVRLAAMSVFAQPVLAALPSVEEARRFRLELRPEQRNWIPQSEMPVDLWGLSDSQLTLRQGEPVEIEVVNQLPEPTTLHWHGLRIENAMDGVSGLTQEPIPPGGTFTYRFTPEDAGTFWAHSHHKTYEQLARGLYLPVVVEEKIASDTDQDILMVIDDWRVNNEGQLDSESLGSLHEWAHGGRLGNFLTINKEVQPSFTVKAGSRVRLRLLNTANARIFAVDLPEVPAWILAKDGQPLANLMQVTETVVMAPAERYDLILDIPRDAEGQLSVTMPTDRAPIEMAYLQVEGLHESERVQSPDPLPANPIEEISPDQIPDHKLVLDMTGGAMGSMTQAVYNGQQMSMQELIQHRQIWAFNGVANRPLDPLLEARSGELVEIEIINNTGWAHGMHLHGHHFKADLARYNPDLWHDTLLMDSGESSRIRFIAGKPGSWLLHCHMIEHQAAGMVSWIKVIG,seq_f68cedadb6c9fcc6,d-lactaldehyde,1.5477430101963487,0.5895581619967185,0.3069258227416379,0.6156149823334306,2.1099376346766108,1.1732694861951327,1.1263918420757977,2.49819404084578,1.5506921663124755,2.4169456208230176,2.460866236678668,1.218592269280934,35.29742386910341,1.5477430101963487,0.7678269088777225,0.15882328847381963,0.7512212224338982 +fold1_WT_idx001152,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MKVIVLGSSHGGYEAVEELLNLHPDAEIQWYEKGDFISFLSCGMQLYLEGKVKDVNSVRYMTGEKMESRGVNVFSNTEITAIQPKEHQVTVKDLVSGEERVENYDKLIISPGAVPFELDIPGKDLDNIYLMRGRQWAIKLKQKTVDPEVNNVVVIGSGYIGIEAAEAFAKAGKKVTVIDILDRPLGVYLDKEFTDVLTEEMEANNITIATGETVERYEGDGRVQKIVTDKNAYDADLVVVAVGVRPNTAWLKGTLELHPNGLIKTDEYMRTSEPDVFAVGDATLIKYNPADTEVNIALATNARKQGRFAVKNLEEPVKPFPGVQGSSGLAVFDYKFASTGINEVMAQKLGKETKAVTVVEDYLMDFNPDKQKAWFKLVYDPETTQILGAQLMSKADLTANINAISLAIQAKMTIEDLAYADFFFQPAFDKPWNIINTAALEAVKQER,seq_5cf7ce32499881c8,p-nitrobenzaldehyde,-0.3314547495905218,0.2576905938831855,-0.2563545315124375,-0.3379758217966438,-0.5058972329089625,-0.7231329987802028,-0.3417665865724965,-0.4153441632279288,0.1080998422513692,-0.4266240605235102,-0.4224717637657026,0.0069198209312969,0.46617099718819205,-0.3314547495905218,0.5076323412502256,0.45334211025657556,0.22841086872410513 +fold1_WT_idx001153,test,CC1=CC(=O)c2c(O)cccc2C1=O,MKVIVLGSSHGGYEAVEELLNLHPDAEIQWYEKGDFISFLSCGMQLYLEGKVKDVNSVRYMTGEKMESRGVNVFSNTEITAIQPKEHQVTVKDLVSGEERVENYDKLIISPGAVPFELDIPGKDLDNIYLMRGRQWAIKLKQKTVDPEVNNVVVIGSGYIGIEAAEAFAKAGKKVTVIDILDRPLGVYLDKEFTDVLTEEMEANNITIATGETVERYEGDGRVQKIVTDKNAYDADLVVVAVGVRPNTAWLKGTLELHPNGLIKTDEYMRTSEPDVFAVGDATLIKYNPADTEVNIALATNARKQGRFAVKNLEEPVKPFPGVQGSSGLAVFDYKFASTGINEVMAQKLGKETKAVTVVEDYLMDFNPDKQKAWFKLVYDPETTQILGAQLMSKADLTANINAISLAIQAKMTIEDLAYADFFFQPAFDKPWNIINTAALEAVKQER,seq_5cf7ce32499881c8,p-nitrobenzaldehyde,-0.18697571369607,0.4920750251193849,0.3349397773307176,-0.1266326791261945,-0.0369898544792324,-1.0609429130376054,-0.0800253883245897,0.1465407869802524,0.0977834003365846,-0.5610670133552634,-0.5558421551412246,-0.0275210981441452,0.6501660474450047,-0.18697571369607,0.7014805949699428,0.5790688092306544,0.39592213792054737 +fold1_WT_idx001156,test,O=C1C(Cl)=C(Cl)C(=O)c2ccccc21,MKVIVLGSSHGGYEAVEELLNLHPDAEIQWYEKGDFISFLSCGMQLYLEGKVKDVNSVRYMTGEKMESRGVNVFSNTEITAIQPKEHQVTVKDLVSGEERVENYDKLIISPGAVPFELDIPGKDLDNIYLMRGRQWAIKLKQKTVDPEVNNVVVIGSGYIGIEAAEAFAKAGKKVTVIDILDRPLGVYLDKEFTDVLTEEMEANNITIATGETVERYEGDGRVQKIVTDKNAYDADLVVVAVGVRPNTAWLKGTLELHPNGLIKTDEYMRTSEPDVFAVGDATLIKYNPADTEVNIALATNARKQGRFAVKNLEEPVKPFPGVQGSSGLAVFDYKFASTGINEVMAQKLGKETKAVTVVEDYLMDFNPDKQKAWFKLVYDPETTQILGAQLMSKADLTANINAISLAIQAKMTIEDLAYADFFFQPAFDKPWNIINTAALEAVKQER,seq_5cf7ce32499881c8,p-nitrobenzaldehyde,-0.3472272760269788,0.7221870466667342,0.3142540809887911,0.0506302807820311,0.0966303768794176,-1.9794939330451,-0.4626113617875173,0.0117355064978083,0.2542622993553862,-0.5492973819526269,-0.4556963042608678,-0.7526863237271105,0.44954453660291516,-0.3472272760269788,0.849815889864819,0.5517033457290339,0.6463825995322927 +fold1_WT_idx001165,test,OO,MSFKTLSALALALGAAVQFASAAVPLVQKRATCDDGRTTANAACCILFPILDDIQENLFDGAQCGEEVHESLRLTFHDAIGFSPTLGGGGADGSIIAFDTIETNFPANAGIDEIVSAQKPFVAKHNISAGDFIQFAGAVGVSNCPGGVRIPFFLGRPDAVAASPDHLVPEPFDSVDSILARMGDAGFSPVEVVWLLASHSIAAADKVDPSIPGTPFDSTPGVFDSQFFIETQLKGRLFPGTADNKGEAQSPLQGEIRLQSDHLLARDPQTACEWQSMVNNQPKIQNRFAATMSKMALLGQDKTKLIDCSDVIPTPPALVGAAHLPAGFSLSDVEQACAATPFPALTADPGPVTSVPPVPGS,seq_af89ce6ba7fbdc46,16-ketoestrone,2.132205359166478,0.0616455966945999,1.8765631209143452,2.160854366811398,2.188993092204154,2.1639870140839235,1.9505341557597675,2.167646592976916,2.226900739962682,2.292218578927496,2.105497604212119,2.188858325811981,135.58303746203975,2.132205359166478,0.24828531308677906,0.21755286977363394,0.11965093208101715 +fold1_WT_idx001179,test,OO,MNPSLNAFRPGRLLVAASLTASLLSLSVQAATLTRDNGAPVGDNQNSQTAGPNGSVLLQDVQLLQKLQRFDRERIPERVVHARGTGAHGEFVASADISDLSMAKVFRKGEKTPVFVRFSAVVHGNHSPETLRDPRGFATKFYTADGNWDLVGNNFPTFFIRDAIKFPDMVHAFKPDPRSNLDDDSRRFDFFSHVPEATRTLTLLYSNEGTPASYREMDGNSVHAYKLVNARGEVHYVKFHWKSLQGQKNLDPKQVAEVQGRDYSHMTNDLVSAIRKGDFPKWDLYIQVLKPEDLAKFDFDPLDATKIWPGIPERKIGQMVLNRNVDNFFQETEQVAMAPSNLVPGIEPSEDRLLQGRLFAYADTQMYRVGANGLGLPVNRPRSEVNTVNQDGALNAGHSTSGVNYQPSRLDPREEQASARYVRTPLSGTTQQAKIQREQNFKQTGELFRSYGKKDQADLIASLGGALAITDDESKYIMLSYFYKADSDYGTGLAKVAGADLQRVRQLAAKLQD,seq_9746bdb7103dc229,1-butanol,4.97781272825438,0.1027680677281708,4.585155657331437,4.789495721621307,5.1589951324648,5.3703494144975545,5.09961158985083,5.266762097416482,5.03821420966585,4.835483783229061,4.78908356521602,4.844976111250454,95019.49725560712,4.97781272825438,0.32057458996023186,0.21808917014243184,0.23495782939658813 +fold1_WT_idx001194,test,OO,MKTQTKVMGGHVLLTVFTLCMLCSAVRAQLSPDIYAKSCPNLLQIVRDQVKIALKAEIRMAASLIRLHFHDCFVNGCDASVLLDGTNSEKLAIPNVNSVRGFEVIDTIKAAVENACPGVVSCADILTLAARDSVYLSGGPQWRVALGRKDGLVANQSSANNLPSPFEPLDAIIAKFAAVGLNVTDVVALSGAHTFGQAKCDLFSNRLFNFTGAGTPDSTLETTLLSDLQTVCPIGGNGNKTAPLDRNSTDAFDNNYFKNLLEGKGLLSSDQILFSSDLAVNTTKRLVEAYSRSQYLFFRDFTCSMIRMGSLVNGASGEVRTNCRVIN,seq_7b7d228555700108,nad+,2.415693098990405,0.500315324369561,2.062034100045345,3.2604877555774703,2.006684796840467,3.142139589939074,2.1028086417185485,3.381779696622166,2.423624563652236,2.492924824099705,1.293237882026661,1.9912091393823697,260.4312521275503,2.415693098990405,0.7073297140439959,0.31496797577671665,0.6333328497754389 +fold1_WT_idx001200,test,O=N[O-],QLNATFYSGTCPNASAIVRSTIQQAFQSDTRIGASLIRLHFHDCFVDGCDASILLDDSGSIQSEKNAGPNANSARGFNVVDNIKTALENTCPGVVSCSDILALASEASVSLTGGPSWTVLLGRRDSLTANLAGANSAIPSPFEGLSNITSKFSAVGLNTNDLVALSGAHTFGRARCGVFNNRLFNFSGTNGPDPTLNSTLLSSLQQLCPQNGSASTITNLDLSTPDAFDNNYFANLQSNNGLLQSDQELFSTLGSATIAVVTSFASNQTLFFQAFAQSMINMGNISPLTGSNGEIRLDCKKVDGS,seq_dfeac7cf46ca6575,imp,0.8954604888428108,0.5461822693859426,1.7702684415001808,0.4467928493472252,0.1021802657721436,1.1927632459057684,0.7245781357712119,0.8652589947382414,1.2035814066879456,-0.237000187883151,1.0595713951352277,1.8266103414533144,7.8606867309515405,0.8954604888428108,0.7390414530903815,0.38419495268178044,0.6313291595671683 +fold1_MD_idx001201,test,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MSKAIKYYYDFLSQPSRALWIAMKLGKTPFEDCPVALRKQEQLTDEYRSINRFQKVPAIVDGKFQLGESVSIVRYLADKGVFSEQLYPKTLEERARVDEFLEWQHFNVRLVCSLFFRQVWLLPAKGLAPAPKPEAVKKLIKDVESNLGLLERLWLEKDFLVGDKLTVADIFGSSEINQMKLCQYNVNEKQFPKVAKWMERVRDATNPYYDEAHSFVYKTSQQAVKAKN,seq_5bedb68d70ce23e2,imp,0.3258244595346605,0.3134224568469796,0.7714533928843387,0.0892303592581295,1.1143941769863313,0.3411390810999702,-0.3212783155357089,1.0233441873149696,-0.1529721985894973,-0.1333142078788055,0.4566779393484643,0.0695701804584136,2.1175050733524445,0.3258244595346605,0.5598414568848752,0.2880046354513124,0.4800789380982426 +fold1_WT_idx001204,test,N[C@@H](CO)Cc1ccc(O)cc1,MHSPSSTSFTWILITLGCLAFYASLSDAQLTPTFYDTSCPNVSNIVRDIIINELRSDPRITASILRLHFHDCFVNGCDASILLDNTTSFLTEKDALGNANSARGFPTVDRIKAAVERACPRTVSCADVLTIAAQQSVNLAGGPSWRVPLGRRDSLQAFLDLANANLPAPFFTLPQLKDAFAKVGLDRPSDLVALSGGHTFGKNQCRFIMDRLYNFSNTGLPDPTLNTTYLQTLRQQCPLNGNQSVLVDFDLRTPTVFDNKYYVNLKEQKGLIQSDQELFSSPNATDTIPLVRSFADGTQKFFNAFVEAMNRMGNITPLTGTQGEIRLNCRVVNSNSLLHDIVEVVDFVSSM,seq_4e67c46c174a689f,h2o,2.3152801520612054,0.2797189122945864,2.466324026915193,2.3802958258776346,2.9218093688946394,2.416838802295199,1.8730794842706184,2.649555994222873,2.0658610677486893,2.480141610185899,2.073119356876364,1.8257759833249465,206.67129085821819,2.3152801520612054,0.5288845926046498,0.4119501003139659,0.3316866399870514 +fold1_WT_idx001209,test,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MVSQETIKHVKDLIAENEIFVASKTYCPYCHAALNTLFEKLKVPRSKVLVLQLNDMKEGADIQAALYEINGQRTVPNIYINGKHIGGNDDLQELRETGELEELLEPILAN,seq_3d0e8781df5bb576,3-acetylpyridine-adenine dinucleotide,0.4145631856885373,0.5190513093515366,0.28217226998652,0.3823074787975318,-1.0210890595506346,0.5334966726003045,0.5078562475802372,1.1256705932311923,0.8338556032243916,0.4995926807338259,0.4174644997354428,0.5843048705465617,2.5975456319283072,0.4145631856885373,0.7204521561849452,0.48687458556255747,0.5310409092384734 +fold1_MD_idx001211,test,C=C(C)CCOP(=O)(O)OP(=O)(O)O,MEAKIDELINNDPVWSSQNESLISKPYNHILLKPGKNFRLNLIVQINRVMNLPKDQLAIVSQIVELLHNSSLLIDDIEDNAPLRRGQTTSHLIFGVPSTINTANYMAFRAMQLVSQLTTKEPLYHNLITIFNEELINLARGQGLDIYWRDFLPEIIPTQEMYLNMVMNKTGGLFRLTLRLMEALSPSSHHGHSLVPFINLLGIIYQIRDDYLNLKDFQMSSEKGFAEDITEGKLSFPIVHALNFTKTKGQTEQHNEILRILLLRTSDKDIKLKLIQILEFDTNSLAYTKNFINQLVNMIKNDNENKYLPDLASHSDTATNLHDELLYIIDHLSEL,seq_90cfd47f3e3befe8,nad+,-1.5614200399086458,0.2138398029761861,-1.5680289638890894,-1.2645503653387342,-1.5250493257724416,-1.0538111352389672,-1.240975496357522,-2.6630507561194534,-1.5226537661252992,-1.6929191178755074,-1.6564898226286098,-1.4266716497408307,0.027452377361627072,-1.5614200399086458,0.4624281598001857,0.20711541592562932,0.41345254559881434 +fold1_WT_idx001221,test,O=O,MPVDKNLRDLEPGIHTDLEGRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQHQTSELWLKLLAHELRAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVLETLTPSEYMGFRDVLGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAGQARLREVLEAPSLYEEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPVFERIYENTDRYWREYSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTGGSSGVGFLQQALALTFFPELFDVRTSVGVDNRPPQGSADAGKR,seq_3110aed126d649f5,tropinone,1.547498023792511,0.0210581809134211,1.6900197295150026,1.3894430343037107,1.4814157261977932,1.541076161531918,1.5168307427233771,1.5121818492156658,1.6567536153283775,1.5935358942631423,1.5029824764770363,1.5907410083690814,35.27751813520088,1.547498023792511,0.1451143718362213,0.1186525636796116,0.08354489838210835 +fold1_MD_idx001222,test,C=C(C)CCOP(=O)(O)OP(=O)(O)O,MMLSATQPLSEKLPAHGCRHVAIIMDGNGRWAKKQGKIRAFGHKAGAKSVRRAVSFAANNGIEALTLYAFSSENWNAPAQEVSALMELFVWALDSEVKSLHRHNVRLRIIGDTSRFNSRLQERIRKSEALTAGNTGLTLNIAANYGGRWDIVQGVRQLAEKVQQGNLQPDQIDEEMLNQHVCMHELAPVDLVIRTGGEHRISNFLLWQIAYAELYFTDVLWPDFDEQDFEGALNAFANRERRFGGTEPGDETA,seq_2b14b82a8c20aca8,nadph,0.5636141453295765,0.075942111452663,0.3716926113774224,0.5076492245209692,0.8322795202137878,0.1549916840847136,0.5276892854128656,0.6727002358032438,0.6122193665436318,0.7863934160951683,0.4780295109638949,0.6924965982800688,3.6611215292721853,0.5636141453295765,0.2755759631257106,0.19778344456765365,0.19189533737852224 +fold1_WT_idx001222,test,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MPVDKNLRDLEPGIHTDLEGRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQHQTSELWLKLLAHELRAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVLETLTPSEYMGFRDVLGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAGQARLREVLEAPSLYEEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPVFERIYENTDRYWREYSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTGGSSGVGFLQQALALTFFPELFDVRTSVGVDNRPPQGSADAGKR,seq_3110aed126d649f5,nadph,1.5847144741200083,0.1463391469287174,1.5928643995791896,1.248654598437099,1.87816788529642,1.5417535740020951,1.7558079578907253,1.5076156555272102,1.6910279412622038,1.3405389711014768,1.5720935666825029,1.718620191421163,38.43390161870956,1.5847144741200083,0.38254300010419406,0.3373717235439748,0.1803315476606499 +fold1_WT_idx001227,test,Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1,MFSAGHKIKGTVVLMPKNELEVNPDGSAVDNLNAFLGRSVSLQLISATKADAHGKGKVGKDTFLEGINTSLPTLGAGESAFNIHFEWDGSMGIPGAFYIKNYMQVEFFLKSLTLEAISNQGTIRFVCNSWVYNTKLYKSVRIFFANHTYVPSETPAPLVSYREEELKSLRGNGTGERKEYDRIYDYDVYNDLGNPDKSEKLARPVLGGSSTFPYPRRGRTGRGPTVTDPNTEKQGEVFYVPRDENLGHLKSKDALEIGTKSLSQIVQPAFESAFDLKSTPIEFHSFQDVHDLYEGGIKLPRDVISTIIPLPVIKELYRTDGQHILKFPQPHVVQVSQSAWMTDEEFAREMIAGVNPCVIRGLEEFPPKSNLDPAIYGDQSSKITADSLDLDGYTMDEALGSRRLFMLDYHDIFMPYVRQINQLNSAKTYATRTILFLREDGTLKPVAIELSLPHSAGDLSAAVSQVVLPAKEGVESTIWLLAKAYVIVNDSCYHQLMSHWLNTHAAMEPFVIATHRHLSVLHPIYKLLTPHYRNNMNINALARQSLINANGIIETTFLPSKYSVEMSSAVYKNWVFTDQALPADLIKRGVAIKDPSTPHGVRLLIEDYPYAADGLEIWAAIKTWVQEYVPLYYARDDDVKNDSELQHWWKEAVEKGHGDLKDKPWWPKLQTLEDLVEVCLIIIWIASALHAAVNFGQYPYGGLIMNRPTASRRLLPEKGTPEYEEMINNHEKAYLRTITSKLPTLISLSVIEILSTHASDEVYLGQRDNPHWTSDSKALQAFQKFGNKLKEIEEKLVRRNNDPSLQGNRLGPVQLPYTLLYPSSEEGLTFRGIPNSISI,seq_07f06fe435587bbd,epitestosterone,-0.0433499150355986,0.5650480398034359,-0.3243935575546327,0.3642753376904206,-0.4011791710953337,-0.1289379303717924,0.944057420183222,-0.4749006643334038,0.0335672641954611,0.5922133702194987,-0.4826725576302156,-0.5555286616592104,0.9050031377659478,-0.0433499150355986,0.7516967738413115,0.569523638476472,0.49060255301002725 +fold1_WT_idx001235,test,O=[N+]([O-])c1ccc(O)c(O)c1,MKKGVLRPGHIQLRVLNLESALAHYRDLLGLIEVDRDDFGRVYLKAWTEVDKFSLVLREADEPGMDFMGFKVVDEDALRQLERDLMAYGCAVEQLPAGELNSCGRRVRFQAPSGHHFELYADKEYTGKWGVNEVNPEAWPRDLKGMAAVRFDHALMYGDELPATYDLFTKVLGFYLAEQVLDENGTRVAQFLSLSTKAHDVAFIHHPEKGRLHHVSFHLETWEDVLRAADLISMTDTSIDIGPTRHGLTHGKTIYFFDPSGNRNEVFCGGDYNYPDHKPVTWTTDQLGKAIFYHDRILNERFMTVLT,seq_d65afb3956cd8553,nadp+,0.4922757234691898,0.4197715062982929,0.2463280399071187,-0.2538479760766122,0.4878304589962941,0.2625470011525994,0.7159073108551696,0.2767575453203349,1.0794368937658234,1.660706597067798,0.1452963610770287,0.3017950026263443,3.106531226637176,0.4922757234691898,0.6478977591397372,0.3955506892251921,0.5131385373870962 +fold1_MD_idx001244,test,[S-2],MASRIAKDVTELIGNTPLVYLNNVAEGCVGRVAAKLEMMEPCSSVKDRIGFSMISDAEKKGLIKPGESVLIEPTSGNTGVGLAFTAAAKGYKLIITMPASMSTERRIILLAFGVELVLTDPAKGMKGAIAKAEEILAKTPNGYMLQQFENPANPKIHYETTGPEIWKGTGGKIDGFVSGIGTGGAITGAGKYLKEQNANVKLYGVEPVESAILSGGKPGPHKIQGIGAGFIPSVLNVDLIDEVVQVSSDESIDMARQLALKEGLLVGISSGAAAAAAIKLAQRPENAGKLFVAIFPSFGERYLSTVLFDATRKEAEAMTFEA,seq_6035b73d1e58eb44,"17alpha,21-dihydroxy-5beta-pregnane-3,11,20-trione",0.5420780634179876,1.0253275037839735,0.8938895925977804,-0.049487821151155,0.9788363461755276,1.078455660161705,0.4777535133710684,2.5243589110215137,-0.1875724503293386,-1.2562061873034995,0.3528136798179416,0.607939389818332,3.4839993348176517,0.5420780634179876,1.012584566238284,0.39511326474949815,0.9323159399060849 +fold1_MD_idx001246,test,[S-2],MASRIAKDVTELIGNTPLVYLNNVAEGCVGRVAAKLEMMEPCSSVKDRIGFSMISDAEKKGLIKPGESVLIEPTAGNTGVGLAFTAAAKGYKLIITMPASMSTERRIILLAFGVELVLTDPAKGMKGAIAKAEEILAKTPNGYMLQQFENPANPKIHYETTGPEIWKGTGGKIDGFVSGIGTGGTITGAGKYLKEQNANVKLYGVEPVESAILSGGKPGPHKIQGIGAGFIPSVLNVDLIDEVVQVSSDESIDMARQLALKEGLLVGISSGAAAAAAIKLAQRPENAGKLFVAIFPSFGERYLSTVLFDATRKEAEAMTFEA,seq_61657e48ff819068,"5beta-androstane-3,17-dione",0.4177912485613072,1.1054618522037312,0.7016828922138487,-0.2171883347306206,0.6414007660857199,1.0564092708224957,0.3002809942094785,2.5315991981440344,-0.2503981553541684,-1.4305199015828651,0.3409226094744614,0.5037231463306875,2.6169248339636537,0.4177912485613072,1.0514094598222574,0.41892407632424505,0.9643466547251612 +fold1_WT_idx001246,test,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,MKTLCTHSLPKEKMPYLLRSGEGERYLFGRQVATVMANGRSTGDLFEIVLLSGGKGDAFPLHVHKDTHEGILVLDGKLELTLDGERYLLISGDYANIPAGTPHSYRMQSHRTRLVSYTMKGNVAHLYSVIGNPYDHAEHPPYASEEVSNERFAEAAAVADIVFLDEAKPACSAKLAELTELPDGAVPYVLESGEGDRLLTGDQLHRIVAAQKNTDGQFIVVSSEGPKGDRIVDHYHEYHTETFYCLEGQMTMWTDGQEIQLNPGDFLHVPANTVHSYRLDSHYTKMVGVLVPGLFEPFFRTLGDPYEGHIFPCEPQALRFDRILQNIEALDLKVMKP,seq_849e49a0e64257c8,"5beta-androstane-3,17-dione",1.4288193647122605,0.0264285807501454,1.4542966005610234,1.4157422730372495,1.5734927004255974,1.547572299469023,1.3953309829506773,1.4138855800416148,1.42682663474094,1.3257792165886644,1.3075925914235142,1.4276747678843016,26.842277676344708,1.4288193647122605,0.16256869548023506,0.14204580270072975,0.07906687476592683 +fold1_MD_idx001247,test,[S-2],MASRIAKDVTELIGNTPLVYLNNVAEGCVGRVAAKLEMMEPCSSVKDRIGFSMISDAEKKGLIKPGESVLIEPTTGNTGVGLAFTAAAKGYKLIITMPASMSTERRIILLAFGVELVLTDPAKGMKGAIAKAEEILAKTPNGYMLQQFENPANPKIHYETTGPEIWKGTGGKIDGFVSGIGTGGTITGAGKYLKEQNANVKLYGVEPVESAILSGGKPGPHKIQGIGAGFIPSVLNVDLIDEVVQVSSDESIDMARQLALKEGLLVGISSGAAAAAAIKLAQRPENAGKLFVAIFPSFGERYLSTVLFDATRKEAEAMTFEA,seq_0a298c840759fd86,"5beta-androstane-3,17-dione",0.4141924972999556,1.032545033106078,0.7064962902327439,-0.1996922754344409,0.831959512193997,0.9778665472014094,0.3096200565405852,2.4485256134993043,-0.2912890635800232,-1.348110501415575,0.328011790187107,0.3785370035744489,2.5953294647134038,0.4141924972999556,1.0161422307463055,0.4011652343698953,0.9336013538116924 +fold1_WT_idx001249,test,CCCCC[C@@H](/C=C/C=C\CCCCCCCC(=O)O)OO,MGRYRIRVATGAWLFSGSYNRVQLWLVGTRGEAELELQLRPARGEEEEFDHDVAEDLGLLQFVRLRKHHWLVDDAWFCDRITVQGPGACAEVAFPCYRWVQGEDILSLPEGTARLPGDNALDMFQKHREKELKDRQQIYCWATWKEGLPLTIAADRKDDLPPNMRFHEEKRLDFEWTLKAGALEMALKRVYTLLSSWNCLEDFDQIFWGQKSALAEKVRQCWQDDELFSYQFLNGANPMLLRRSTSLPSRLVLPSGMEELQAQLEKELQNGSLFEADFILLDGIPANVIRGEKQYLAAPLVMLKMEPNGKLQPMVIQIQPPNPSSPTPTLFLPSDPPLAWLLAKSWVRNSDFQLHEIQYHLLNTHLVAEVIAVATMRCLPGLHPIFKFLIPHIRYTMEINTRARTQLISDGGIFDKAVSTGGGGHVQLLRRAAAQLTYCSLCPPDDLADRGLLGLPGALYAHDALRLWEIIARYVEGIVHLFYQRDDIVKGDPELQAWCREITEVGLCQAQDRGFPVSFQSQSQLCHFLTMCVFTCTAQHAAINQGQLDWYAWVPNAPCTMRMPPPTTKEDVTMATVMGSLPDVRQACLQMAISWHLSRRQPDMVPLGHHKEKYFSGPKPKAVLNQFRTDLEKLEKEITARNEQLDWPYEYLKPSCIENSVTI,seq_f2b7e56a5de014d4,3beta-hydroxyandrost-5-en-17-one,0.3245808467054264,0.1470475295086031,0.0863132387544888,0.251714568062469,0.3255783865457049,0.3898031755843331,0.3247842594178044,0.1493831146227019,0.8466145989710433,0.5064485603982297,-0.0898245461023327,0.4549931107998222,2.111450219236637,0.3245808467054264,0.38346776853942116,0.2964980306085635,0.24317986625920826 +fold1_WT_idx001250,test,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-],MGLYRIRVSTGASLYAGSNNQVQLWLVGQHGEAALGKRLWPARGKETELKVEVPEYLGPLLFVKLRKRHLLKDDAWFCNWISVQGPGAGDEVRFPCYRWVEGNGVLSLPEGTGRTVGEDPQGLFQKHREEELEERRKLYRWGNWKDGLILNMAGAKLYDLPVDERFLEDKRVDFEVSLAKGLADLAIKDSLNVLTCWKDLDDFNRIFWCGQSKLAERVRDSWKEDALFGYQFLNGANPVVLRRSAHLPARLVFPPGMEELQAQLEKELEGGTLFEADFSLLDGIKANVILCSQQHLAAPLVMLKLQPDGKLLPMVIQLQLPRTGSPPPPLFLPTDPPMAWLLAKCWVRSSDFQLHELQSHLLRGHLMAEVIVVATMRCLPSIHPIFKLIIPHLRYTLEINVRARTGLVSDMGIFDQIMSTGGGGHVQLLKQAGAFLTYSSFCPPDDLADRGLLGVKSSFYAQDALRLWEIIYRYVEGIVSLHYKTDVAVKDDPELQTWCREITEIGLQGAQDRGFPVSLQARDQVCHFVTMCIFTCTGQHASVHLGQLDWYSWVPNAPCTMRLPPPTTKDATLETVMATLPNFHQASLQMSITWQLGRRQPVMVAVGQHEEEYFSGPEPKAVLKKFREELAALDKEIEIRNAKLDMPYEYLRPSVVENSVAI,seq_89dc31319810b0d0,3beta-hydroxyandrost-5-en-17-one 3-sulfate,0.4650210997979798,0.2206391639913348,0.1393614182453375,0.5433419294354439,0.6732237858315822,0.3446712535365981,0.4259699996069174,0.5863180367720754,0.8109277372488491,1.01854624889097,-0.325144370465713,0.4329949588777374,2.9175687579526874,0.4650210997979798,0.46972243292324756,0.31124013935333494,0.35180781635241054 +fold1_WT_idx001258,test,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MALSKISPTEGSRRILEDHHIDEDVGFALPHPLVELPDAYSPWVLVARNLPVLIENGQLREEVEKLPTLSTDGLRGHRLQRLAHLALGYITMAYVWNRGDDDVRKVLPRNIAVPYCELSEKLGLPPILSYADCVLANWKKKDPNGPMTYENMDILFSFPGGDCDKGFFLVSLLVEIAASPAIKAIPTVSSAVERQDLKALEKALHDIATSLEKAKEIFKRMRDFVDPDTFFHVLRIYLSGWKCSSKLPEGLLYEGVWDTPKMFSGGSAGQSSIFQSLDVLLGIKHEAGKESPAEFLQEMREYMPPAHRNFLFFLESAPPVREFVISRHNEDLTKAYNECVNGLVSVRKFHLAIVDTYIMKPSKKKPTDGDKSEEPSNVESRGTGGTNPMTFLRSVKDTTEKALLSWP,seq_8ff615cad7527de9,(1s)-(+)-camphorquinone,0.2046406071350839,1.4656179241052345,0.9621935778831298,-0.0725539594342387,-0.1027833044310356,-0.037442788907244,0.959727817564474,-0.7908718587917131,-0.03806768724084,0.5992597379522487,0.1188015867515991,0.448142950004459,1.6019192015860941,0.2046406071350839,1.2106270788749252,1.095894475287054,0.5144251385192475 +fold1_MD_idx001259,test,C=C(C)CCOP(=O)(O)OP(=O)(O)O,MTGLYELVWRVLHALLCLHRTLTSWLRVRFGTWNWIWRRCCRAASAAVLAPLGFTLRKPPAVGRNRRHHRHPRGGSCLAAAHHRMRWRADGRSLEKLPVHMGLVITEVEQEPSFSDIASLVVWCMAVGISYISVYDHQGIFKRNNSRLMDEILKQQQELLGLDCSKYSPEFANSNDKDDQVLNCHLAVKVLSPEDGKADIVRAAQDFCQLVAQKQKRPTDLDVDTLASLLSSNGCPDPDLVLKFGPVDSTLGFLPWHIRLTEIVSLPSHLNISYEDFFSALRQYAACEQHLGK,seq_af1a16da7820c063,"9,10-phenanthroquinone",-0.2620210219287383,1.148002472676802,0.2882912112134288,-0.0575402871360258,-0.4123740312947469,-0.0702767555115876,-0.9603365688762444,0.8801425751981056,1.435128294228091,-1.7057230191764514,-2.0179800319747554,0.0004583940428031,0.5469894853475993,-0.2620210219287383,1.071448772773016,0.34160443178067257,1.0155337930687516 +fold1_MD_idx001263,test,C=C(C)CCOP(=O)(O)OP(=O)(O)O,MNLEKINELTAQDMAGVNAAILEQLNSDVQLINQLGYYIVSGGGKRIRPMIAVLAARAVGYEGNAHVTIAALIEFIHTATLLHDDVVDESDMARGKATANAAFGNAASVLVGDFIYTRAFQMMTSLGSLKVLEVMSEAVNVIAEGEVLQLMNVNDPDITEENYMRVIYSKTARLFEAAAQCSGILAGCTPEEEKGLQDYGRYLGTAFQLIDDLLDYNADGEQLGKNVGDDLNEGKPTLPLLHAMHHGTPEQAQMIRTAIEQGNGRHLLEPVLEAMNACGSLEWTRQRAEEEADKAIAALQVLPDTPWREALIGLAHIAVQRDR,seq_d609aed395e196a0,4-nitroacetophenone,0.4728393389338196,0.0707353749003568,0.323989585267648,0.3116844190763359,0.308484836171388,0.5127975493484567,0.5893122874138195,0.6277495024455022,0.3474555470906101,0.2326258286031441,0.8996686216541726,0.5746252122671183,2.9705669094733866,0.4728393389338196,0.2659612281900443,0.1808555217840994,0.19500424390396728 +fold1_WT_idx001264,test,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MRYTPEVSLDEYGVSLQNGFLPHSPPLKTMESPYYWPWEHIVSDLPDHIRFRTIRQAVETLPVLSTSKLQGEPEWRRAYLLLAYLTHAYIWGGEKPKDVLPPAISSPFLEVSSHLELPPCATYAALNLWNYATSDPNADLTDPDLLSVTASFTGTKDEEWFLMISVALEAKGAQLIPLMLDTIHAVSIDDAQLACDSLLALSEGLKELRKLLERMYEKNRPSVFYHQLRPLLAGSKNMASAGLPNGVFYDIGDGQGQWHQYSGGSNAQSSLIQTFDIFLGVEHIATGGMKTNDAVQPRAKNGFMQEMRNYMPGPHRRFLEMLTRVSNVRAYALSHKANSPIRDAYNAAVMSLGVFRDSHIQIVTRYIIMAAKAKPPTNESTQVNLATSTTTHMRDKNEKLTGGIHGTGGTDLIPFLKQTRDTTKATASYD,seq_6e4df0e0c66560ac,4-nitroacetophenone,1.7169875102555436,0.8209405585584153,2.055609472835895,1.3373252153471675,1.0422742530230673,2.2380981860854874,0.6771112989528123,0.7025375896242829,2.2814465172027147,2.7168476884047084,1.7245283798916031,2.3940965011876987,52.11797224385829,1.7169875102555436,0.906057701561228,0.5776230609080372,0.6980631476203605 +fold1_MD_idx001285,test,NCCCC(=O)O,MNSNKELMQRRSQAIPRGVGQIHPIFADRAENCRVWDVEGREYLDFAGGQAVLNTGHLHPKVVAAVEAQLKKLSHTCFQVLAYEPYLELCEIMNQKVPGDFAKKTLLVTTGSEAVENAVKIARAATKRSGTIAFSGAYHGRTHYTLALTGKVNPYSAGMGLMPGHVYRALYPCPLHGISEDDAIASIHRIFKNDAAPEDIAAIVIEPVQGEGGFYASSPAFMQRLRALCDEHGIMLIADEVQSGAGRTGTLFAMEQMGVAPDLTTFAKSIAGGFPLAGVTGRAEVMDAVAPGGLGGTYAGNPIACVAALEVLKVFEQENLLQKANDLGQKLKDGLLAIAEKHPEIGDVRGLGAMIAIELFEDGDHNKPDAKLTAEIVARARDKGLILLSCGPYYNVLRILVPLTIEDAQIRQGLEIISQCFDEAKQ,seq_9c31ffb26b9b0cf5,nadph,1.4352764875301849,0.2210576687774823,1.5745325400050576,1.7144478040277693,1.8194517098348333,1.4566031944976134,1.3557469606238282,0.5899847766836923,1.5619060231029624,1.5724404285221365,1.478902357848415,1.2287490801555434,27.244352298059425,1.4352764875301849,0.47016770282260173,0.3413141648371144,0.3233609587736674 +fold1_MD_idx001287,test,O=C([O-])CCC(=O)[O-],MNSNKELMQRRSQAIPRGVGQIHPIFADRAENCRVWDVEGREYLDFAGGIAVLNTGHLHPKVVAAVEAQLKKLSHTCFQVLAYEPYLELCEIMNQKVPGDFAKKTLLVTTGSEAVENAVKIARAATKRSGTIAFSGAYHGRTHYTLALTGKVNPYSAGMGLMPGHVYRALYPCPLHGISEDDAIASIHRIFKNDAAPEDIAAIVIEPVQGEGGFYASSPAFMQRLRALCDEHGIMLIADEAQSGAGRTGTLFAMEQMGVAPDLTTFAKSIAGGFPLAGVTGRAEVMDAVAPGGLGGTYAGNPIACVAALEVLKVFEQENLLQKANDLGQKLKDGLLAIAEKHPEIGDVRGLGAMIAIELFEDGDHNKPDAKLTAEIVARARDKGLILLSCGPYYNVLRILVPLTIEDAQIRQGLEIISQCFDEAKQ,seq_955c0ff3fd3dc4f5,nadph,1.7215208092579246,0.6301452376134438,2.095814713528436,2.4704009340602573,1.9035723945362408,1.8820001243051403,1.818633364539779,0.1049790305512929,1.379574752804521,2.8623136369888824,0.9059045759145806,1.7920145653501134,52.66484486956396,1.7215208092579246,0.7938168791437001,0.28817804496718286,0.7396611737899564 +fold1_WT_idx001289,test,CCCC[N+](=O)[O-],MHFPGHSSKKEESAQAALTKLNSWFPTTKNPVIISAPMYLIANGTLAAEVSKAGGIGFVAGGSDFRPGSSHLTALSTELASARSRLGLTDRPLTPLPGIGVGLILTHTISVPYVTDTVLPILIEHSPQAVWLFANDPDFEASSEPGAKGTAKQIIEALHASGFVVFFQVGTVKDARKAAADGADVIVAQGIDAGGHQLATGSGIVSLVPEVRDMLDREFKEREVVVVAAGGVADGRGVVGALGLGAEGVVLGTRFTVAVEASTPEFRRKVILETNDGGLNTVKSHFHDQINCNTIWHNVYDGRAVRNASYDDHAAGVPFEENHKKFKEAASSGDNSRAVTWSGTAVGLIKDQRPAGDIVRELREEAKERIKKIQAFAA,seq_71187de82e7fd6f7,nadph,1.3318847268651468,0.5531307173788949,1.6274610210804228,1.2755485746862067,1.2941730663026791,1.2519024684884674,1.356950484181088,1.452109506122733,1.53315597547442,1.468853757921912,1.073658486325631,0.985033928067906,21.472604592971663,1.3318847268651468,0.7437275827740254,0.7191390370710655,0.18965696069323543 +fold1_MD_idx001293,test,O=C(O)CCC(=O)C(=O)O,MSSTHQLVSSMISSSSSTFLAPSNFNLRTRNACLPMAKRVNTCKCVATPQEKIEYKTKVSRNSNMSKLQAGYLFPEIARRRSAHLLKYPDAQVISLGIGDTTEPIPEVITSAMAKKAHELSTIEGYSGYGAEQGAKPLRAAIAKTFYGGLGIGDDDVFVSDGAKCDISRLQVMFGSNVTIAVQDPSYPAYVDSSVIMGQTGQFNTDVQKYGNIEYMRCTPENGFFPDLSTVGRTDIIFFCSPNNPTGAAATREQLTQLVEFAKKNGSIIVYDSAYAMYMSDDNPRSIFEIPGAEEVAMETASFSKYAGFTGVRLGWTVIPKKLLYSDGFPVAKDFNRIICTCFNGASNISQAGALACLTPEGLEAMHKVIGFYKENTNIIIDTFTSLGYDVYGGKNASYVWVHFPNQSSWDVFAEILEKTHVVTTPGSGFGPGGEGFVRVSAFGHRENILEACRRFKQLYK,seq_dba0e21a69cea512,nadph,0.4111215777593285,0.2103720848116953,0.3669999063599308,0.2804853528074457,0.1516266518119577,0.6999146676358066,0.3656482640945208,0.3261561912359845,0.4790194223301662,0.4970650400764947,0.643189702915548,0.3011105783254304,2.5770424813874984,0.4111215777593285,0.45866336763654375,0.4297357173568713,0.16031000604912513 +fold1_MD_idx001297,test,N[C@@H](CCCC(=O)O)C(=O)O,MKPLSWSEAFGKGAGRIQAETIRELLKLTQRPGILSFAGGLPAPELFPKEEAAEAAARILREKGEVALQYSPTEGYAPLRAFVAEWIGVRPEEVLITTGSQQALDLVGKVFLDEGSPVLLEAPSYMGAIQAFRLQGPRFLTVPAGEEGPDLDALEEVLKRERPRFLYLIPSFQNPTGGLTPLPARKRLLQMVMERGLVVVEDDAYRELYFGEARLPSLFELAREAGYPGVIYLGSFSKVLSPGLRVAFAVAHPEALQKLVQAKQGADLHTPMLNQMLVHELLKEGFSERLERVRRVYREKAQAMLHALDREVPKEVRYTRPKGGMFVWMELPKGLSAEGLFRRALEENVAFVPGGPFFANGGGENTLRLSYATLDREGIAEGVRRLGRALKGLLALV,seq_dc64438a39a1fe34,nadph,0.612711689060544,0.3815099078926936,0.3362080732960237,0.2550718922943441,0.701019975833457,0.8004052668607167,0.4933588151038501,0.766957305070926,0.5671525650090151,0.8231398972243084,0.6166736444514285,0.7671294554613706,4.099318750681281,0.612711689060544,0.6176648831629443,0.5881716029934357,0.18858439311042102 +fold1_MD_idx001300,test,O=C(O)CCC(=O)C(=O)O,MKPLSWSEAFGKGAGRIQASTIQELLKLTQRPGILSFAGGLPAPELFPKEEAAEAAARILREKGEVALQYSPTEGYAPLRAFVAEWIGVRPEEVLITTGSQQALDLVGKVFLDEGSPVLLEAPSYMGAIQAFRLQGPRFLTVPAGEEGPDLDALEEVLKRERPRFLYLIPSFQNPTGGLTPLPARKRLLQMVMERGLVVVEDDAYRELYFGEARLPSLFELAREAGYPGVIYLGSFSKVLSPGLRVAFAVAHPEALQKLVQAKQGADLHTPMLNQMLVHELLKEGFSERLERVRRVYREKAQAMLHALDREVPKEVRYTRPKGGMFVWMELPKGLSAEGLFRRALEENVAFVPGGPFFANGGGENTLRLSYATLDREGIAEGVRRLGRALKGLLALV,seq_590cb4fc9e4b5fda,nadph,0.1368712088291091,0.6456552174157312,0.232863335720863,0.0572108590637523,-0.4202984940717015,0.1291529386321792,0.2777080710841704,-0.2988063428812905,0.4357210691554237,0.3763562247567511,0.494262147765777,0.0845422790651664,1.370475287845487,0.1368712088291091,0.8035267372127272,0.7512465242550243,0.28510327464004415 +fold1_WT_idx001304,test,COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341,METPILIKLGNGLSIPSVQELAKLTLAEIPSRYTCTGESPLNNIGASVTDDETVPVIDLQNLLSPEPVVGKLELDKLHSACKEWGFFQLVNHGVDALLMDNIKSEIKGFFNLPMNEKTKYGQQDGDFEGFGQPYIESEDQRLDWTEVFSMLSLPLHLRKPHLFPELPLPFRETLESYLSKMKKLSTVVFEMLEKSLQLVEIKGMTDLFEDGLQTMRMNYYPPCPRPELVLGLTSHSDFSGLTILLQLNEVEGLQIRKEERWISIKPLPDAFIVNVGDILEIMTNGIYRSVEHRAVVNSTKERLSIATFHDSKLESEIGPISSLVTPETPALFKRGRYEDILKENLSRKLDGKSFLDYMRM,seq_68279fa718d0ff43,nadph,-2.0904319760692607,0.388488462264501,-1.5113590494995082,-2.6932487716597677,-2.4653505474321413,-1.3910947146274553,-3.079732925177918,-1.9031558831684423,-2.822862413097904,-1.777598560946824,-1.7011833312027669,-1.558733563879875,0.008120224267699275,-2.0904319760692607,0.6232884262237676,0.2177634120511292,0.5840098960089214 +fold1_MD_idx001309,test,C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O,MKTLSPAVITLLWRQDAAEFYFSRLSHLPWAMLLHSGYADHPYSRFDIVVAEPICTLTTFGKETVVSESEKRTTTTDDPLQVLQQVLDRADIRPTHNEDLPFQGGALGLFGYDLGRRFESLPEIAEQDIVLPDMAVGIYDWALIVDHQRHTVSLLSHNDVNARRAWLESQQFSPQEDFTLTSDWQSNMTREQYGEKFRQVQEYLHSGDCYQVNLAQRFHATYSGDEWQAFLQLNQANRAPFSAFLRLEQGAILSLSPERFILCDNSEIQTRPIAGTLPRLPDPQEDSKQAVKLANSAKDRAENLMIVDLMRNDIGRVAVAGSVKVPELFVVEPFPAVHHLVSTITAQLPEQLHASDLLRAAFPGGSITGAPKVRAMEIIDELEPQRRNAWCGSIGYLSFCGNMDTSITIRTLTAINGQIFCSAGGGIVADSQEEAEYQETFDKVNRILKQLEK,seq_745604a85c3c4a06,nadph,-0.8925818352734491,0.3685002695464444,-0.5753144566606344,-1.7293772561140877,-0.4644174303598191,-0.3215182096596362,-0.6562482891568705,-1.7991830645847409,-0.2572845688063189,-1.1304024066908815,-0.6943451071574006,-1.297727563544103,0.12806137623153474,-0.8925818352734491,0.6070422304473094,0.28866895762615,0.5340135788998969 +fold1_MD_idx001314,test,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MQEIIDQFAIDKEKMEIIVSKLLEEMENGLQDKPSTLQMLPTYAPIPTGKEVGTFMGIDVGGTNLRVLLLEIPEPGVRGELKSVECIMPKTSTTVDQFFGFIAQKIKEFVENNNLKEKEIKAGLTFSFAVEQIAIDKGIQQSWTKGWDVKESIGKDIVEIFHNQLAKINVNNIRIVAFINDTTGTFANLAYDDASCGMGLIFGTGTNGCYIEKTSNFAASKLKSVYKEDYMIVNTEWGGLQFPELGLNRFDDMINDVSVNKDQQRYEKMSSGIYMGWLARLAIRELIEKKVIFERYADAEVFSNSPDDTQFNDKKKYSSRHTEIVEDTSPELSRVDTILKSLGVNDSTLEERKILKAITEAVVKRAAYLSAAATVALYRKMVPYMKERTTAGIDGTVYEKSVPFKRFYLEAIRLLQPKENFTCQLSKDGSGLGAVIVAAAVACKH,seq_99d3a470b4bed7f7,nadph,1.628919919802264,0.3134406742667521,2.178637364145525,0.9841218616983683,1.838470380716088,1.7110812301468372,1.7530786152087987,2.3229733636658785,1.835582699955682,0.9239643043486504,1.5749475807095137,1.166341797427298,42.55199436516806,1.628919919802264,0.559857726808117,0.3334819395408896,0.4497004228003333 +fold1_WT_idx001317,test,Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,MSTYPINAPGQSADAAVLIVGGGPTGLIAANELLRRGVSCRMIDRLPVAHQTSKSCTIHARSMEMMEHIGIAARYIETGVRSNGFTFNFENTDANALLDFSVLPGRYPFITIYNQNETERVLRHDLEATYSFQPEWGTQLLALNQDENGIRADLRLKDGTKQTISPRWVIGADGVRSRVRECLGIAYEGEDYEENVLQMMDVGIQDFEAGDDWIHYFIGQDKFVFVTKLPGSNYRVIISDLGGANKSNLEETREAFQGYLSSFDDHATLDEPRWATKWRVWKRMATAYRKGNVFLAGDAAHCHSPSGGSGMNVGMQDAFNLGWKIAMVERGEAKPDLLDTYHTERTPVAQQLLEGTHAMHEIIMGHGKGLTDRIELTQAPGWHDAATYRVSGMSYNYRDQLVSFNDDRLAGPSAGDRIPDAELAPRIRLFDLVRNTRPTLLVAPATEAEVAEAEKLRDLIREQWPLVKPVLVRPQGSEESIEGDVHVDSYGQLKREWGDNAKGWAALLRPDNYIHARAGLDRGDLLVQAIDAMLVRCA,seq_eb5d2d5dea87810a,nadph,-1.916797464514728,1.51033542997325,-2.460924640087715,-3.093983750075417,-1.9767651871147252,0.1549676151054473,-2.474264424282407,-0.7547958404636336,-2.465930589940741,-1.144343517532863,-3.69142713609886,-1.2605071746563614,0.012111628339373298,-1.916797464514728,1.2289570496861353,0.546482278004391,1.1007690719675864 +fold1_MD_idx001320,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSGASSSEQNNNSYETKTPNLRMSEKKCSWASYMTNSPTLIVMIGLPARGKTYVSKKLTRYLNWIGVPTKVFNLGVYRREAVKSYKSYDFFRHDNEEAMKIRKQCALVALEDVKAYLTEENGQIAVFDATNTTRERRDMILNFAEQNSFKVFFVESVCDDPDVIAANILEVKVSSPDYPERNRENVMEDFLKRIECYKVTYRPLDPDNYDKDLSFIKVINVGQRFLVNRVQDYIQSKIVYYLMNIHVQPRTIYLCRHGESEFNLLGKIGGDSGLSVRGKQFAQALRKFLEEQEITDLKVWTSQLKRTIQTAESLGVPYEQWKILNEIDAGVCEEMTYAEIEKRYPEEFALRDQEKYLYRYPGGESYQDLVQRLEPVIMELERQGNVLVISHQAVMRCLLAYFLDKGADELPYLRCPLHTIFKLTPVAAGCKVETIKLNVEAVNTHRDKPTNNFPKNQTPVRMRRNSFTPLSSSNTIRRPRNYSVGSRPLKPLSPLRAQDMQEGAD,seq_f646ee3f6bd91fd8,nadph,-0.6277560680363944,0.0645079256023031,-0.3968385992228521,-0.733288914527484,-0.991321301879354,-0.4758481068808869,-0.5488937789862521,-0.4509400949323782,-0.5036753279634688,-0.5722974797306161,-0.8481731363233712,-0.7562839399172808,0.2356372425642747,-0.6277560680363944,0.25398410501900137,0.17444356024635543,0.18460056850096446 +fold1_WT_idx001326,test,CC(=O)c1ccc(O)cc1,MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFARTTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGKRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG,seq_71dfe7119ee469ec,nadph,0.3620935443950843,0.161176786167094,0.4327506885757619,0.332500704549571,0.3605853244682735,0.4739909948353463,0.4947362171445906,0.2288940925016491,0.2764188390852463,0.5074516997572383,0.1520919688346745,0.361514914198491,2.3019375873964365,0.3620935443950843,0.4014682878722727,0.3854179629577287,0.11238229396399084 +fold1_MD_idx001327,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MLDDRARMEAAKKEKVEQILAEFQLQEEDLKKVMRRMQKEMDRGLRLETHEEASVKMLPTYVRSTPEGSEVGDFLSLDLGGTNFRVMLVKVGEGEEGQWSVKTKHQMYSIPEDAMTGTAEMLFDYISECISDFLDKHQMKHKKLPLGFTFSFPVRHEDIDKGILLNWTKGFKASGAEGNNVVGLLRDAIKRRGDFEMDVVAMVADTVATMISCYYEDHQCEVGMIVGTGCNACYMEEMQNVELVEGDEGRMCVNTEWGAFGDSGELDEFLLEYDRLVDESSANPGQQLYEKLIGGKYMGELVRLVLLRLVDENLLFHGEASEQLRTRGAFETRFVSQVESDTGDRKQIYNILSTLGLRPSTTDCDIVRRACESVSTRAAHMCSAGLAGVINRMRESRSEDVMRITVGVDGSVYKLHPSFKERFHASVRRLTPSCEITFIESEEGSGRGAALVSAVACKKACMLGQ,seq_1d7fb12104f016e2,nadph,1.904622125272676,0.1312435298900522,2.011884392572135,2.1280386011293926,1.9216247257375296,1.8380391282611344,1.85738352603122,2.166534248083881,1.9692119820462048,1.3376693669401685,2.1358642020658896,1.6799710798592038,80.28272872434607,1.904622125272676,0.36227548894460443,0.27311446023944347,0.23801685129034383 +fold1_WT_idx001327,test,CCC(=O)c1ccc(O)cc1,MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFARTTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGKRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG,seq_71dfe7119ee469ec,nadph,0.5126538142777493,0.118882924939825,0.478154679601939,0.5214114590852216,0.6243716648790252,0.5116641192339155,0.5203303441900775,0.5282986682061083,0.4118990455730673,0.5910499284748187,0.4708636685974934,0.4684945649358255,3.2557707286344644,0.5126538142777493,0.3447940326337232,0.3398209653392151,0.05834926268385062 +fold1_MD_idx001335,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MLDDRARMEAAKKEKVEQILAEFQLQEEDLKKVMRRMQKEMDRGLRLETHEEASVKMLPTYVRSTPEGSEVGDFLSLDLGGTNFRVMLVKVGEGEEGQWSVKTKHQMYSIPEDAMTGTAEMLFDYISECISDFLDKHQMKHKKLPLGFTFSFPVRHEDIDKGILLNWTKGFKASGAEGNNVVGLLRDAIKRRGDFEMDVVAMVNDTVATMISCCYEDHQCEVGMIVGTGCNACYMEEMQNVELVEGDEGRMCVNTEWGAFGDSGELDEFLLEYDRLVDESSANPGQQLYEKLIGGKYMGELVRLVLLRLVDENLLFHGEASEQLRTRGAFETRFVSQVESDTGDRKQIYNILSTLGLRPSTTDCDIVRRACESVSTRAAHMCSAGLAGVINRMRESRSEDVMRITVGVDGSVYKLHPSFKERFHASVRRLTPSCEITFIESEEGSGRGAALVSAVACKKACMLGQ,seq_13591f8071260223,nadph,1.8828693725075856,0.1423375858208531,1.8083060816384653,2.089521073284662,1.9906798207556944,1.81419393082684,1.9228069900207476,2.1506299240942224,2.01717190969914,1.26279922642298,2.1269127298678443,1.6456720384652632,76.36060708987723,1.8828693725075856,0.37727653759656604,0.27697242100960223,0.2561715515449222 +fold1_WT_idx001335,test,O=Cc1ccc[nH]1,MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFARTTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGKRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG,seq_71dfe7119ee469ec,nadph,0.5023883349455103,0.130264698686282,0.5705053141456577,0.4855664830663802,0.6621380565722514,0.4870341935086655,0.76587577990909,0.3499958189891266,0.39818852947666,0.5888418482736142,0.1794045911621988,0.5363327343514575,3.17971602006992,0.5023883349455103,0.36092201191709267,0.32488716858148675,0.1572037734196816 +fold1_MD_idx001336,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSALPQLYIQCNPLLDVSAPVDDAFLEKYKVQKTSACLMEEIHKGIFEELEQHPNVTYVPGGSGLNTARVAQWIAQAPKSSLFNYVGCASDDKYGKILKEAAEKNGVNMHLEYTTKAPTGSCAVCISGKDASLVANLSAANLLSADHMHSSDVVETLKGCQLYYLTGFTLTIDVNYVLQVAEAARASGGQFMMNLSAPFVLQYFTESFNKAAPYLDVIFGNEVEAKALADAMKWNPASTHNLAKKAAMELPYSGTRDRIVDFTQGSQPTVYATRSGKTGSVTVQPIAHDIIVDLNGAGDAFVGGFLAAYAMSCSIQRCCEVGNYAAGVIIQHNGCTYPEKPSISP,seq_612f662d77ff38b7,nadph,1.8092929629365693,1.155632726268621,1.5605950096723884,2.483728186472356,2.149438310703356,-0.475110124128176,2.811449916283636,2.0494334921064685,2.898191135967311,1.5895830617116098,2.037734973597119,0.9878856669796244,64.46039507200503,1.8092929629365693,1.0750035936073057,0.5179347444688904,0.9420065428332046 +fold1_MD_idx001339,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSALPQLYIQCNPLLDVSAPVDDAFLEKYKVQKTSACLMEEIHKGIFEELEQHPNVTYVPGGSGLNTAKVAQWIAQAPKSSLFNYVGCASDDKYGKILKEAAEKNGVNMHLEYTTKAPTGSCAVCISGKDASLVANLSAANLLSADHMHSSDVVETLKGCQLYYLTGFTLTIDVNYVLQVAEAARASGGQFMMNLSAPFVLQYFTESFNKAAPYLDVIFGNEVEAKALADAMKWNPASTHNLAKKAAMELPYSGTRDRIVDFTQGSQPTVYATRSGKTGSVTVQPIAHDIIVDLNGAGDAFVGGFLAAYAMSCSIQRCCEVGNYAAGVIIQHNGCTYPEKPSISP,seq_3cfebc162636a9e6,nadph,1.7939966865085557,1.0916924594459143,1.524760128700636,2.2822449707793675,2.1277494750024206,-0.3668940041749785,2.808530209856603,2.0940506164819617,2.8823927353781427,1.5999005976709066,2.040233671804175,0.946998463586322,62.22955372875018,1.7939966865085557,1.044840877572233,0.5201520794967484,0.9061645952260123 +fold1_MD_idx001343,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MASYPCHQHASAFDQAARSRGHSNRRTALRPRRQQEATEVRLEQKMPTLLRVYIDGPLGMGKTTTTQLLVALGSRDDIVYVPEPMTYWQVLGASETIANIYTTQHRLDQGEISAGDAAVVMTSAQITFGMPYAVTDAVLAPHIGGEAGSSHAPPPALTLIFDRHPIAALLCFPAARYLMGSMTPQAVLAFVALIPPTLPGTNIVLGALPEDRHIDRLAKRQRPGERLDLAMLAAIRRVYGLLANTVRYLQGGGSWREDWGQLSGTAVPPQGAEPQSNAGPRPHIGDTLFTLFRAPELLAPNGDLYNVFAWALDVLAKRLRPMHVFILDYDQSPAGCRDALLQLTSGMVQTHVTTPGSIPTICDLARTFAREMGEAN,seq_b6fcae275f327e35,nadph,-1.0054393097730838,0.5436004346501935,-1.8522289067986777,-1.075393251870676,-1.6337720877933355,-0.6453117229209061,-1.2957503267349524,-0.559078637183808,-1.2112194748000982,-1.168284791967039,-0.3700939849142944,-0.2432599127470495,0.09875536312058955,-1.0054393097730838,0.7372926384077041,0.5340974286631001,0.5082719462508808 +fold1_MD_idx001350,test,Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O,MSGKLTVITGPMYSGKTTELLSFVEIYKLGKKKVAVFKPKIDSRYHSTMIVSASGNGVEAHVIERPEEMRKYIEEDTRGVFIDEVQFFNPSLFEVVKDLLDRGIDVFCAGLDLTHKQNPFETTALLLSLADTVIKKKAVCHRCGEYNATLTLKVAGGEEEIDVGGQEKYIAVCRDCYNTLKKRV,seq_5b11e33132885aa9,nadph,-0.0460111167712909,0.1011565610055907,-0.0881664719149409,0.0025330008135308,-0.0254884628992456,0.0985181009557593,-0.0794853281699777,-0.1055941036998181,-0.3477646358808176,-0.0528939795517068,0.1100522144125172,0.0281784982217906,0.8994745571046094,-0.0460111167712909,0.31805119242912877,0.29334093697771724,0.12291320392303517 +fold1_WT_idx001357,test,CCOc1ccc2nc3ccc(=O)cc-3oc2c1,MALSQSVPFSATELLLASAIFCLVFWVLKGLRPRVPKGLKSPPEPWGWPLLGHVLTLGKNPHLALSRMSQRYGDVLQIRIGSTPVLVLSRLDTIRQALVRQGDDFKGRPDLYTSTLITDGQSLTFSTDSGPVWAARRRLAQNALNTFSIASDPASSSSCYLEEHVSKEAKALISRLQELMAGPGHFDPYNQVVVSVANVIGAMCFGQHFPESSDEMLSLVKNTHEFVETASSGNPLDFFPILRYLPNPALQRFKAFNQRFLWFLQKTVQEHYQDFDKNSVRDITGALFKHSKKGPRASGNLIPQEKIVNLVNDIFGAGFDTVTTAISWSLMYLVTKPEIQRKIQKELDTVIGRERRPRLSDRPQLPYLEAFILETFRHSSFLPFTIPHSTTRDTTLNGFYIPKKCCVFVNQWQVNHDPELWEDPSEFRPERFLTADGTAINKPLSEKMMLFGMGKRRCIGEVLAKWEIFLFLAILLQQLEFSVPPGVKVDLTPIYGLTMKHARCEHVQARLRFSIN,seq_4bfbd8c396c68f91,nadph,2.4840718134212847,0.442876924419906,2.755905873155603,2.844610604362731,2.943178644139448,3.0907489376133603,1.9146733658247967,1.2856867619394623,2.5301136846137795,2.7999495192895694,2.5253752783732595,2.1504754649008317,304.83990205877075,2.4840718134212847,0.6654899882191362,0.40875648627180705,0.5251619363116791 +fold1_MD_idx001363,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MVKVYAPASSANMSVGFDVLGAAVTPVDGALLGDVVTVEAAETFSLNNLGRFADKLPSEPRENIVYQCWERFCQELGKQIPVAMTLEKNMPIGSGLGSSACSVVAALMAMNEHCGKPLNDTRLLALMGELEGRISGSILYDNVAPCFLGGMQLMIEENDIISQQVPGFDEWLWVLAYPGIKVSTAEARAILPAQYRRQDCIAHGRHLAGFIHACYSRQPELAAKLMKDVIAEPYRERLLPGFRQARQAVAEIGAVASGISGSGPTLFALCDKPETAQRVADWLGKNYLQNQEGFVHICRLDTAGARVLEN,seq_ffb6a6269e9fc1a6,d-xylose,0.9641429230841913,0.1104200322486452,1.0296906152064524,1.0375472845206284,0.7942922309877084,0.9524118890746488,1.3032837965711797,0.9751504729172732,1.1018434226666995,1.05306974967859,1.0060410652549645,0.3880987039637691,9.207525347106408,0.9641429230841913,0.3322950981411631,0.24288664938726703,0.2267732519457972 +fold1_WT_idx001376,test,Cc1c2ccccc2c(C)c2c1ccc1ccccc12,MATSLSADSPQQLSSLSTQQTTLLLLFSVLAAVHLGQWLLRQWQRKPWSSPPGPFPWPLIGNAAAVGQASHLYFARLARRYGDVFQIRLGSCPVVVLNGESAIHQALVQQGSIFADRPPFASFRVVSGGRSLAFGHYSEHWKTQRRSAYSTMRAFSTRHPRSRGLLEGHALAEARELVAVLVRRCAGGAFLDPTQPVIVAVANVMSAVCFGCRYNHDDAEFLELLSHNEEFGRTVGAGSLVDVLPWLQLFPNPVRTTFRKFEQLNRNFSNFVLDKFLRHRESLVPGAAPRDMTDAFILSAEKKASGAPGDDSSGLDLEDVPATITDIFGASQDTLSTALLWLLILFTRYPDVQARVQAELDQVVGRDRLPCMSDQPNLPYVMAFLYESMRFSSFLPVTIPHATTANTFVLGYYIPKNTVVFVNQWSVNHDPAKWPNPEDFDPARFLDKDGFINKALASSVMIFSVGKRRCIGEELSKMLLFLFISILAHQCNFKANQNESSNMSFSYGLTIKPKSFRIHVSLRESMELLDNAVKKLQTEEGCK,seq_8d3764e50653eae5,nadph,1.2630688176392486,1.0976629394811208,0.9296239706623072,2.562314895655758,0.2777027997787938,1.4548714214935428,2.6520016810003884,-0.2542918597727509,1.0232043982639003,1.237548007738094,0.5822101980048962,2.1655026635675574,18.32604791116718,1.2630688176392486,1.0476941058730458,0.5100989754632504,0.9151294852164162 +fold1_MD_idx001377,test,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O,MAALRQPQVAELLAEARRAFREEFGAEPELAVSAPGRVNLIGEHTDYNQGLVLPMALELMTVLVGSPRKDGLVSLLTTSEGADEPQRLQFPLPTAQRSLEPGTPRWANYVKGVIQYYPAAPLPGFSAVVVSSVPLGGGLSSSASLEVATYTFLQQLCPDSGTIAARAQVCQQAEHSFAGMPCGIMDQFISLMGQKGHALLIDCRSLETSLVPLSDPKLAVLITNSNVRHSLASSEYPVRRRQCEEVARALGKESLREVQLEELEAARDLVSKEGFRRARHVVGEIRRTAQAAAALRRGDYRAFGRLMVESHRSLRDDYEVSCPELDQLVEAALAVPGVYGSRMTGGGFSGCTVTLLEASAAPHAMRHIQEHYGGTATFYLSQAADGAKVLCL,seq_7d1eddc2fe62f043,nadph,0.2747764930309486,0.0894863124721369,0.1877925807072139,-0.2578441228449649,0.2744484151896487,0.3527325713361579,0.269245189219372,0.449015351044271,0.2991462711332413,0.0391606164928953,0.7723864512329525,0.361681606798699,1.8826799305432615,0.2747764930309486,0.2991426289784472,0.1599588302834239,0.2527834747100682 +fold1_WT_idx001378,test,CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,MDSLVVLVLCLSCLLLLSLWRQSSGRGKLPPGPTPLPVIGNILQIGIKDISKSLTNLSKVYGPVFTLYFGLKPIVVLHGYEAVKEALIDLGEEFSGRGIFPLAERANRGFGIVFSNGKKWKEIRRFSLMTLRNFGMGKRSIEDRVQEEARCLVEELRKTKASPCDPTFILGCAPCNVICSIIFHKRFDYKDQQFLNLMEKLNENIKILSSPWIQICNNFSPIIDYFPGTHNKLLKNVAFMKSYILEKVKEHQESMDMNNPQDFIDCFLMKMEKEKHNQPSEFTIESLENTAVDLFGAGTETTSTTLRYALLLLLKHPEVTAKVQEEIERVIGRNRSPCMQDRSHMPYTDAVVHEVQRYIDLLPTSLPHAVTCDIKFRNYLIPKGTTILISLTSVLHDNKEFPNPEMFDPHHFLDEGGNFKKSKYFMPFSAGKRICVGEALAGMELFLFLTSILQNFNLKSLVDPKNLDTTPVVNGFASVPPFYQLCFIPV,seq_40575e63939ceb3a,nadph,1.1812612289798845,1.2655609564899155,1.4866873796793725,1.1891024735096722,2.341413185541637,2.453688608469113,0.7488931010002157,-1.2890030558530232,0.6783493097768514,0.8510344517736805,1.998947216757898,1.353499619143428,15.179631507140414,1.1812612289798845,1.124971535857648,0.474114390451882,1.0201845427452603 +fold1_WT_idx001391,test,CC1=CC[C@@]23C[C@@H]1C(C)(C)[C@@H]2CC[C@H]3C,MQFFSLVSIFLFLSFLFLLRKWKNSNSQSKKLPPGPWKLPLLGSMLHMVGGLPHHVLRDLAKKYGPLMHLQLGEVSAVVVTSPDMAKEVLKTHDIAFASRPKLLAPEIVCYNRSDIAFCPYGDYWRQMRKICVLEVLSAKNVRSFSSIRRDEVLRLVNFVRSSTSEPVNFTERLFLFTSSMTCRSAFGKVFKEQETFIQLIKEVIGLAGGFDVADIFPSLKFLHVLTGMEGKIMKAHHKVDAIVEDVINEHKKNLAMGKTNGALGGEDLIDVLLRLMNDGGLQFPITNDNIKAIIFDMFAAGTETSSSTLVWAMVQMMRNPTILAKAQAEVREAFKGKETFDENDVEELKYLKLVIKETLRLHPPVPLLVPRECREETEINGYTIPVKTKVMVNVWALGRDPKYWDDADNFKPERFEQCSVDFIGNNFEYLPFGGGRRICPGISFGLANVYLPLAQLLYHFDWKLPTGMEPKDLDLTELVGVTAARKSDLMLVATPYQPSRE,seq_ba5dec3354d73a7c,hydroxyacetone,-0.2420196740505492,0.302944931788718,-0.0744710237952231,-0.3338971243969232,-0.2953755187499204,-0.2452155670417336,0.5173257995840603,-0.1514937466192748,-0.137611415805171,-0.2783953511704945,-0.9150514805968148,-0.5060113119139976,0.5727700832400322,-0.2420196740505492,0.5504043348200648,0.43248006639380127,0.3404495909246055 +fold1_WT_idx001398,test,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C,MWELVALLLLTLAYLFWPKRRCPGAKYPKSLLSLPLVGSLPFLPRHGHMHNNFFKLQKKYGPIYSVRMGTKTTVIVGHHQLAKEVLIKKGKDFSGRPQMATLDIASNNRKGIAFADSGAHWQLHRRLAMATFALFKDGDQKLEKIICQEISTLCDMLATHNGQSIDISFPVFVAVTNVISLICFNTSYKNGDPELNVIQNYNEGIIDNLSKDSLVDLVPWLKIFPNKTLEKLKSHVKIRNDLLNKILENYKEKFRSDSITNMLDTLMQAKMNSDNGNAGPDQDSELLSDNHILTTIGDIFGAGVETTTSVVKWTLAFLLHNPQVKKKLYEEIDQNVGFSRTPTISDRNRLLLLEATIREVLRLRPVAPMLIPHKANVDSSIGEFAVDKGTEVIINLWALHHNEKEWHQPDQFMPERFLNPAGTQLISPSVSYLPFGAGPRSCIGEILARQELFLIMAWLLQRFDLEVPDDGQLPSLEGIPKVVFLIDSFKVKIKVRQAWREAQAEGST,seq_8f81f82191ff79c4,phenylglyoxal,-0.9764516058389344,2.584013998152296,-0.6982602946318573,-0.3797628519365049,-1.0633802452933925,-1.6429903079351509,-0.6336672104270177,-1.1118096175006125,-1.187522868502266,-0.9958050941243296,-1.0004585627272733,-1.0508590053109392,0.10557191372123141,-0.9764516058389344,1.6074868578474588,1.573785891204501,0.32743238507812666 +fold1_WT_idx001401,test,C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12,MWKLWRAEEGAAALGGALFLLLFALGVRQLLKQRRPMGFPPGPPGLPFIGNIYSLAASSELPHVYMRKQSQVYGEIFSLDLGGISTVVLNGYDVVKECLVHQSEIFADRPCLPLFMKMTKMGGLLNSRYGRGWVDHRRLAVNSFRYFGYGQKSFESKILEETKFFNDAIETYKGRPFDFKQLITNAVSNITNLIIFGERFTYEDTDFQHMIELFSENVELAASASVFLYNAFPWIGILPFGKHQQLFRNAAVVYDFLSRLIEKASVNRKPQLPQHFVDAYLDEMDQGKNDPSSTFSKENLIFSVGELIIAGTETTTNVLRWAILFMALYPNIQGQVQKEIDLIMGPNGKPSWDDKCKMPYTEAVLHEVLRFCNIVPLGIFHATSEDAVVRGYSIPKGTTVITNLYSVHFDEKYWRDPEVFHPERFLDSSGYFAKKEALVPFSLGRRHCLGEHLARMEMFLFFTALLQRFHLHFPHELVPDLKPRLGMTLQPQPYLICAERR,seq_23eefe4961684291,phenylglyoxal,-2.803736903797113,0.8084731228071629,-1.9814114946990444,-3.008099664537681,-2.331350782086383,-2.419671205293985,-2.184974389550953,-3.830342145061732,-2.9981665360365013,-2.910355340819988,-3.294192702287579,-3.078804777597285,0.001571314420526851,-2.803736903797113,0.8991513347635997,0.7206891100877123,0.537661909947268 +fold1_WT_idx001407,test,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O,MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSIIFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQMEYLDMVVNETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFSKKNKDNIDPYIYTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLGGLLQPEKPVVLKVESRDGTVSGA,seq_196728683f61132c,glyceraldehyde,-1.8612599856537675,3.666291246664294,-1.3156151913170242,-1.247002289198934,-0.2890513447183999,-2.182688234355021,-1.3358932068903036,-2.288339118303108,-1.3162646559228466,-2.1055318391833087,-2.705191759388277,-3.8270222172604527,0.013763852641948954,-1.8612599856537675,1.914756184652316,1.673952750293422,0.9296092923639389 +fold1_WT_idx001409,test,Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1,MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSIIFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQMEYLDMVVNETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFSKKNKDNIDPYIYTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLGGLLQPEKPVVLKVESRDGTVSGA,seq_196728683f61132c,d-xylose,-1.3385452105710836,3.831162025020024,-0.8264111985573089,-1.3261363190141644,-1.582871567409046,-0.845042975515646,-1.01278943896462,-1.9287754218841875,0.6365395533487161,-2.0138767683028087,-3.009742720477679,-1.476345248934091,0.04586219002288509,-1.3385452105710836,1.9573354400868606,1.7355844597250185,0.904935692842889 +fold1_MD_idx001413,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKVLVINAGTSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,seq_6c3eeb0d3be514dd,4-hydroxy-2-nonenal,2.765711664821433,0.2530834448746075,2.6910222704035034,2.843486523355838,3.025640956277688,2.84934105391589,2.675718775768175,2.609006825719163,2.921476580445776,2.664478363533621,2.908481917565357,2.468463381229319,583.057874126648,2.765711664821433,0.5030739954267239,0.4763133421536624,0.16189207812927606 +fold1_MD_idx001415,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKVLVINAGSTSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,seq_5f2a2acd9606db94,4-bromophenylglyoxal,2.7504430105308857,0.2558442929360982,2.672115192062484,2.8293787199136493,2.9776919690698733,2.793632705193857,2.633229866344502,2.606936794043668,2.941226073061116,2.68456880020237,2.852261158177291,2.513388827240042,562.9152450628283,2.7504430105308857,0.5058105306694377,0.4848646442292818,0.14405058039629753 +fold1_WT_idx001418,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MWKLWRAEEGAAALGGALFLLLFALGVRQLLKQRRPMGFPPGPPGLPFIGNIYSLAASSELPHVYMRKQSQVYGEIFSLDLGGISTVVLNGYDVVKECLVHQSEIFADRPCLPLFMKMTKMGGLLNSRYGRGWVDHRRLAVNSFRYFGYGQKSFESKILEETKFFNDAIETYKGRPFDFKQLITNAVSNITNLIIFGERFTYEDTDFQHMIELFSENVELAASASVFLYNAFPWIGILPFGKHQQLFRNAAVVYDFLSRLIEKASVNRKPQLPQHFVDAYLDEMDQGKNDPSSTFSKENLIFSVGELIIAGTETTTNVLRWAILFMALYPNIQGQVQKEIDLIMGPNGKPSWDDKCKMPYTEAVLHEVLRFCNIVPLGIFHATSEDAVVRGYSIPKGTTVITNLYSVHFDEKYWRDPEVFHPERFLDSSGYFAKKEALVPFSLGRRHCLGEHLARMEMFLFFTALLQRFHLHFPHELVPDLKPRLGMTLQPQPYLICAERR,seq_23eefe4961684291,1-naphthaldehyde,-1.8119693020397445,0.3267348356997925,-1.7630052006584438,-1.7147164629003249,-1.556580484280052,-1.4892999294605214,-2.0816599868463554,-1.89409122709269,-1.6939735778679927,-1.995173778992593,-2.0073723753025665,-1.923819996995903,0.015418094313821457,-1.8119693020397445,0.5716072390197595,0.5393048210862602,0.18943375003654808 +fold1_WT_idx001423,test,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MAAVVLENGVLSRKLSDFGQETSYIEDNSNQNGAISLIFSLKEEVGALAKVLRLFEENDINLTHIESRPSRLNKDEYEFFTYLDKRTKPVLGSIIKSLRNDIGATVHELSRDKEKNTVPWFPRTIQELDRFANQILSYGAELDADHPGFKDPVYRARRKQFADIAYNYRHGQPIPRVEYTEEEKQTWGTVFRTLKALYKTHACYEHNHIFPLLEKYCGFREDNIPQLEDVSQFLQTCTGFRLRPVAGLLSSRDFLGGLAFRVFHCTQYIRHGSKPMYTPEPDICHELLGHVPLFSDRSFAQFSQEIGLASLGAPDEYIEKLATIYWFTVEFGLCKEGDSIKAYGAGLLSSFGELQYCLSDKPKLLPLELEKTACQEYSVTEFQPLYYVAESFSDAKEKVRTFAATIPRPFSVRYDPYTQRVEVLDNTQQLKILADSINSEVGILCNALQKIKS,seq_4ca00a09673024c1,p-nitrobenzaldehyde,1.6856098940574291,1.0288279016426434,2.104368848651403,2.645318063617345,2.1856811210902354,1.6530551978552055,3.1497149530580746,0.5313655733493154,0.9571468577775826,0.9735625356857344,0.7767254069033139,1.8791603825860836,48.48527844547086,1.6856098940574291,1.0143115407223973,0.5969642308577103,0.8200375654316732 +fold1_MD_idx001426,test,CC(=O)[O-],MKVLVINAGSASLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,seq_1f984425d87ab022,d-glucose,2.847159195972469,0.6848102042394526,3.1845861300025504,3.2537199962255867,3.466819378713741,3.019962268508309,1.6499955034599192,3.250751356171285,2.949478749191702,2.9183450272177622,1.9790921985764356,2.7988413516573987,703.3300869124914,2.847159195972469,0.8275326001067587,0.615435991821866,0.5532167244486456 +fold1_WT_idx001427,test,N[C@@H](Cc1ccccc1)C(=O)O,MPTPSAPSPQPKGFRRAVSEQDAKQAEAVTSPRFIGRRQSLIEDARKEREAAAAAAAAAVASSEPGNPLEAVVFEERDGNAVLNLLFSLRGTKPSSLSRAVKVFETFEAKIHHLETRPAQRPLAGSPHLEYFVRFEVPSGDLAALLSSVRRVSDDVRSAREDKVPWFPRKVSELDKCHHLVTKFDPDLDLDHPGFSDQVYRQRRKLIAEIAFQYKHGEPIPHVEYTAEEIATWKEVYVTLKGLYATHACREHLEGFQLLERYCGYREDSIPQLEDVSRFLKERTGFQLRPVAGLLSARDFLASLAFRVFQCTQYIRHASSPMHSPEPDCCHELLGHVPMLADRTFAQFSQDIGLASLGASDEEIEKLSTVYWFTVEFGLCKQNGELKAYGAGLLSSYGELLHSLSEEPEVRAFDPDTAAVQPYQDQTYQPVYFVSESFNDAKDKLRNYASRIQRPFSVKFDPYTLAIDVLDSPHTIQRSLEGVQDELHTLAHALSAIS,seq_d6d9df851a78c4a6,d-glucose,2.4283849604982573,1.045295932738575,3.552178521802851,2.4610500361567014,2.998153784121186,2.483552343681683,3.27875292816566,1.0105310021760776,2.2147259142561984,3.168148608501129,0.9088313314693224,2.207925134651768,268.1544203994311,2.4283849604982573,1.0223971502007305,0.5636770939490832,0.8529736610796909 +fold1_MD_idx001428,test,CC(=O)[O-],MKVLVINAGSSSLRYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,seq_167bc015ec4d8f39,d-glucose,2.8405200763634904,0.7138047796521647,3.162172340624457,3.241345954959308,3.4668157982044288,2.958400184894961,1.6199039086130556,3.257828829578686,2.985986417809104,2.902868872466705,1.9582749185172803,2.851603537966924,692.6599486594964,2.8405200763634904,0.8448696820528978,0.632471862319946,0.5601643714354778 +fold1_MD_idx001433,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPAHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,seq_dd23d0a3443b0c05,glyceraldehyde,2.7448713203147905,0.2521272455499472,2.695196348592961,2.857895686331817,2.868677793374391,2.8464316911824263,2.665755610772208,2.6292303379840214,2.9125505696472844,2.641456086489613,2.863460792389121,2.468058286384064,555.7395695036824,2.7448713203147905,0.5021227395268484,0.48283078831953635,0.13784656470395729 +fold1_MD_idx001438,test,CC(=O)OP(=O)(O)O,MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVAHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,seq_527b198a961bcb44,9-cis-retinal,2.9706437215697346,0.8403526637056711,2.865775392742368,2.9690756723269,3.2555558029168994,3.6137968989792766,1.765489108049049,3.2371712800182983,2.873970183972404,3.274858129702565,3.2202135900806668,2.6305311569089143,934.6386181114176,2.9706437215697346,0.9167075126263944,0.7806675010130122,0.4805319100411227 +fold1_WT_idx001438,test,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,MSLIATVGPTGGVKNRLNIVDFVKNEKFFTLYVRSLELLQAKEQHDYSSFFQLAGIHGLPFTEWAKERPSMNLYKAGYCTHGQVLFPTWHRTYLSVLEQILQGAAIEVAKKFTSNQTDWVQAAQDLRQPYWDWGFELMPPDEVIKNEEVNITNYDGKKISVKNPILRYHFHPIDPSFKPYGDFATWRTTVRNPDRNRREDIPGLIKKMRLEEGQIREKTYNMLKFNDAWERFSNHGISDDQHANSLESVHDDIHVMVGYGKIEGHMDHPFFAAFDPIFWLHHTNVDRLLSLWKAINPDVWVTSGRNRDGTMGIAPNAQINSETPLEPFYQSGDKVWTSASLADTARLGYSYPDFDKLVGGTKELIRDAIDDLIDERYGSKPSSGARNTAFDLLADFKGITKEHKEDLKMYDWTIHVAFKKFELKESFSLLFYFASDGGDYDQENCFVGSINAFRGTAPETCANCQDNENLIQEGFIHLNHYLARDLESFEPQDVHKFLKEKGLSYKLYSRGDKPLTSLSVKIEGRPLHLPPGEHRPKYDHTQARVVFDDVAVHVIN,seq_58aa359f3783d276,9-cis-retinal,1.7244187939284623,0.7130399163160677,1.4466803102314103,1.580035534171651,1.939327161612129,1.2412897394280862,1.9239166495317983,1.9054624061601984,2.0402484911343843,1.8869461006271844,1.8844189572628132,1.3958625891249683,53.01744492796087,1.7244187939284623,0.8444169090656982,0.8012818320273701,0.26643449847744755 +fold1_MD_idx001445,test,CCC(=O)[O-],MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTALEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,seq_11dad720cbc32e9a,dimethylglyoxal,2.2918619651729157,0.6556187146851027,1.7789900151627962,2.3586040064189397,3.3021529489421195,2.29786146160375,1.4072634777977295,2.386686537707209,2.37460987763104,2.4362149273561355,2.240236048520733,2.3360003505887,195.82221792495852,2.2918619651729157,0.8097028557965587,0.6666458230097952,0.4595672544347513 +fold1_WT_idx001455,test,COc1ccccc1O,MSRQSISLRFPLLLLLLSPSPVFSADPGAPAPVNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPEIWTWLRTTLRPSPSFIHFLLTHGRWLWDFVNATFIRDTLMRLVLTVRSNLIPSPPTYNIAHDYISWESFSNVSYYTRILPSVPRDCPTPMDTKGKKQLPDAEFLSRRFLLRRKFIPDPQSTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDNLERQYQLRLFKDGKLKYQMLNGEVYPPSVEEAPVLMHYPRGIPPQSQMAVGQEVFGLLPGLMLYATIWLREHNRVCDLLKAEHPTWGDEQLFQTARLILIGETIKIVIEEYVQQLSGYFLQLKFDPELLFGAQFQYRNRIAMEFNQLYHWHPLMPDSFRVGPQDYSYEQFLFNTSMLVDYGVEALVDAFSRQPAGRIGGGRNIDHHILHVAVDVIKESRVLRLQPFNEYRKRFGMKPYTSFQELTGEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEMGAPFSLKGLLGNPICSPEYWKASTFGGEVGFNLVKTATLKKLVCLNTKTCPYVSFHVPDPRQEDRPGVERPPTEL,seq_4b37b103e77d7311,5alpha-androstane-3alpha-ol-17-one,1.920478306330872,0.0462023355234904,2.067021550600257,1.8678439839872345,1.925721524600996,2.04619084363118,1.8555818336369665,1.9372292815308711,1.8956116293732024,1.6443032395927313,1.9325205139507704,2.032758662404512,83.26803312988787,1.920478306330872,0.21494728545271374,0.1810557560420669,0.11584968160304095 +fold1_WT_idx001456,test,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-],MLARALLLCAVLALSHTANPCCSHPCQNRGVCMSVGFDQYKCDCTRTGFYGENCSTPEFLTRIKLFLKPTPNTVHYILTHFKGFWNVVNNIPFLRNAIMSYVLTSRSHLIDSPPTYNADYGYKSWEAFSNLSYYTRALPPVPDDCPTPLGVKGKKQLPDSNEIVEKLLLRRKFIPDPQGSNMMFAFFAQHFTHQFFKTDHKRGPAFTNGLGHGVDLNHIYGETLARQRKLRLFKDGKMKYQIIDGEMYPPTVKDTQAEMIYPPQVPEHLRFAVGQEVFGLVPGLMMYATIWLREHNRVCDVLKQEHPEWGDEQLFQTSRLILIGETIKIVIEDYVQHLSGYHFKLKFDPELLFNKQFQYQNRIAAEFNTLYHWHPLLPDTFQIHDQKYNYQQFIYNNSILLEHGITQFVESFTRQIAGRVAGGRNVPPAVQKVSQASIDQSRQMKYQSFNEYRKRFMLKPYESFEELTGEKEMSAELEALYGDIDAVELYPALLVEKPRPDAIFGETMVEVGAPFSLKGLMGNVICSPAYWKPSTFGGEVGFQIINTASIQSLICNNVKGCPFTSFSVPDPELIKTVTINASSSRSGLDDINPTVLLKERSTEL,seq_5861ed3ca30854e8,5alpha-androstane-3alpha-ol-17-one,1.499996048253554,0.0805827233147562,1.1868188545078366,1.7408272561157636,1.880867489859336,1.0938729602909405,1.5162247415222627,1.3375940767860173,1.5063396017917274,1.4519474383470534,1.417013801406796,1.868454261907805,31.622488859997645,1.499996048253554,0.28387096243673143,0.1296589377055759,0.2525297669341533 +fold1_WT_idx001457,test,C[N+](C)(C)[C@@H](Cc1cnc[nH]1)C(=O)[O-],MPSAESMTPSSALGQLKATGQHVLSKLQQQTSNADIIDIRRVAVEINLKTEITSMFRPKDGPRQLPTLLLYNERGLQLFERITYLEEYYLTNDEIKILTKHATEMASFIPSGAMIIELGSGNLRKVNLLLEALDNAGKAIDYYALDLSREELERTLAQVPSYKHVKCHGLLGTYDDGRDWLKAPENINKQKCILHLGSSIGNFNRSDAATFLKGFTDVLGPNDKMLIGVDACNDPARVYHAYNDKVGITHEFILNGLRNANEIIGETAFIEGDWRVIGEYVYDEEGGRHQAFYAPTRDTMVMGELIRSHDRIQIEQSLKYSKEESERLWSTAGLEQVSEWTYGNEYGLHLLAKSRMSFSLIPSVYARSALPTLDDWEALWATWDVVTRQMLPQEELLEKPIKLRNACIFYLGHIPTFLDIQLTKTTKQAPSEPAHFCKIFERGIDPDVDNPELCHAHSEIPDEWPPVEEILTYQETVRSRLRGLYAHGIANIPRNVGRAIWVGFEHELMHIETLLYMMLQSDKTLIPTHIPRPDFDKLARKAESERVPNQWFKIPAQEITIGLDDPEDGSDINKHYGWDNEKPPRRVQVAAFQAQGRPITNEEYAQYLLEKNIDKLPASWARLDNENISNGTTNSVSGHHSNRTSKQQLPSSFLEKTAVRTVYGLVPLKHALDWPVFASYDELAGCAAYMGGRIPTFEETRSIYAYADALKKKKEAERQLGRTVPAVNAHLTNNGVEITPPSSPSSETPAESSSPSDSNTTLITTEDLFSDLDGANVGFHNWHPMPITSKGNTLVGQGELGGVWEWTSSVLRKWEGFEPMELYPGYTADFFDEKHNIVLGGSWATHPRIAGRKSFVNWYQRNYPYAWVGARVVRDL,seq_ccc24770f99d8fc2,5alpha-androstane-3alpha-ol-17-one,0.0663268059354039,0.1869425555651041,0.6485153126832925,-0.3602242115362247,0.1715726248758131,-0.124786926575681,-0.1181975959378628,0.2316720704350684,-0.0849725581497377,-0.1561281191725528,0.1525212321177879,0.3032962306141367,1.1650023621506933,0.0663268059354039,0.43236854136847663,0.3322025280763049,0.276738208248908 +fold1_WT_idx001462,test,[Cu+2],MNLEKFVDELPIPEVAEPVKKNPRQTYYEIAMEEVFLKVHRGLPPTKLWTYNGSLPGPTIKANRNEKVKVKWMNKLPLKHFLPVDHTIHAGHHDEPEVKTVVHLHGGVTPASSDGYPEAWFSRDFEATGPFFEREVYEYPNHQQACTLWYHDHAMALTRLNVYAGLAGFYLISDAFEKSLELPKDEYDIPLMIMDRTFQEDGALFYPSRPNNTPEESDLPDPSIVPFFCGETILVNGKVWPYLEVEPRKYRFRILNASNTRTYELHLDNDATILQIGSDGGFLPRPVQHQSFSIAPAERFDVIIDFSAYENKTIVLKNTAGCGQEVNPETDANIMQFKVTRPLKGRAAKTLRPIFKPLPPLRPSRADNERTLTLTGTQDKYGRPILLLDNRFWNDPVTENPRLGSVEVWNIVNPTRGTHPIHLHLVQFRVIDRRPFDTDIYQSTGEIVYTGPNEAPPLHEQGYKDTIQAHAGEVIRIIARFVPYSGRYVWHCHILEHEDYDMMRPMDII,seq_bdb1af3a719b7435,nad+,0.7823898173918095,0.6622602845430278,0.8613546482503137,0.6313259588202225,0.7879766103951007,0.8730040466475347,0.7964212789052373,1.932072055159399,0.1734858103517093,0.1103823174793969,1.8959018495446864,-0.2380264016355059,6.058844652102662,0.7823898173918095,0.8137937604473432,0.46473888964340077,0.6680404546103826 +fold1_WT_idx001467,test,[Cd+2],MTTAVTAAVSFPSTKTTSLSARSSSVISPDKISYKKVPLYYRNVSATGKMGPIRAQIASDVEAPPPAPAKVEKHSKKMEEGITVNKFKPKTPYVGRCLLNTKITGDDAPGETWHMVFSHEGEIPYREGQSVGVIPDGEDKNGKPHKLRLYSIASSALGDFGDAKSVSLCVKRLIYTNDAGETIKGVCSNFLCDLKPGAEVKLTGPVGKEMLMPKDPNATIIMLGTGTGIAPFRSFLWKMFFEKHDDYKFNGLAWLFLGVPTSSSLLYKEEFEKMKEKAPDNFRLDFAVSREQTNEKGEKMYIQTRMAQYAVELWEMLKKDNTYFYMCGLKGMEKGIDDIMVSLAAAEGIDWIEYKRQLKKAEQWNVEVY,seq_2cbfe12dd029749e,nadph,1.266135399231224,0.3834005537672755,1.4033481411353848,0.9549346935579436,2.25540139517176,1.7244952104511682,0.9069121473970956,0.2268468368437241,1.8751016763633568,1.7280088835896823,1.0612455070205808,0.5250595007815406,18.455907260871072,1.266135399231224,0.6191934703848834,0.12045286906342101,0.6073645199562334 +fold1_WT_idx001471,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MSTSTFATSCTLLGNVRTTQASQTAVKSPSSLSFFSQVTKVPSLKTSKKLDVSAMAVYKVKLVGPEGEEHEFDAPDDAYILDAAETAGVELPYSCRAGACSTCAGKIESGSVDQSDGSFLDDGQQEEGYVLTCVSYPKSDCVIHTHKEGDLY,seq_5bf42022c7989a17,"5alpha-androstane-3,17-dione",0.6593319654245681,1.762549025514465,0.8588879259805883,0.0372222679932209,2.6566696705577657,-0.2057543760760164 \ No newline at end of file diff --git a/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold1_test/catpred_raw/catpred_output.csv b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold1_test/catpred_raw/catpred_output.csv new file mode 100644 index 00000000..8439d017 --- /dev/null +++ b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold1_test/catpred_raw/catpred_output.csv @@ -0,0 +1,316 @@ +pair_id,split,SMILES,sequence,pdbpath,substrate_name,log10kcat_max,log10kcat_max_mve_uncal_var,log10kcat_max_model_0,log10kcat_max_model_1,log10kcat_max_model_2,log10kcat_max_model_3,log10kcat_max_model_4,log10kcat_max_model_5,log10kcat_max_model_6,log10kcat_max_model_7,log10kcat_max_model_8,log10kcat_max_model_9,Prediction_(s^(-1)),Prediction_log10,SD_total,SD_aleatoric,SD_epistemic +fold1_WT_idx000016,test,CC=CCO,MANQVIRCKAAVAWEAGKPLSIEEIEVAPPQAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKPILHFMGTSTFSEYTVVADISVAKIDPSAPLDKVCLLGCGISTGYGAAVNTAKVEPGSTCAVFGLGGVGLAVIMGCKVAGASRIIGIDINKDKFAKAKEFGATECINPQDFSKSIQEVLIEMTDGGVDFSFECIGNVKVMRSALEAAHKGWGVSVVVGVAASGEEISTRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTGNLSFDQINKAFDLMHSGNSIRTVLKM,seq_5675a8c7dd47c1be,nad+,2.9202017848614816,0.7970223869097222,3.612786200767275,2.4554479315031705,3.043335833299294,2.518734030350412,1.5530799681894412,2.962850161218653,3.3011151979930915,3.624909805298874,2.746513401560587,3.3832453184340188,832.1503206473596,2.9202017848614816,0.8927611029327622,0.6588694759554022,0.6024229415983224 +fold1_WT_idx000017,test,OC1CCCCC1,MANQVIRCKAAVAWEAGKPLSIEEIEVAPPQAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKPILHFMGTSTFSEYTVVADISVAKIDPSAPLDKVCLLGCGISTGYGAAVNTAKVEPGSTCAVFGLGGVGLAVIMGCKVAGASRIIGIDINKDKFAKAKEFGATECINPQDFSKSIQEVLIEMTDGGVDFSFECIGNVKVMRSALEAAHKGWGVSVVVGVAASGEEISTRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTGNLSFDQINKAFDLMHSGNSIRTVLKM,seq_5675a8c7dd47c1be,nad+,1.751972544909687,1.7292870688089987,2.5179475118048007,0.6415184256000672,0.8585135389756163,1.647469006576396,0.0790183488649548,1.9738723132919973,2.589456449205026,3.08714933225135,2.201549043235218,1.923231479291444,56.49012619353133,1.751972544909687,1.3150236000958304,0.9539556834122668,0.90512740699552 +fold1_WT_idx000023,test,Cc1cn[nH]c1,STAGKVIKCKAAVLWEANKPFSLEEVEVAPPKAHEVRIKIVATGICRSDDHVVTGALAMPFPVILGHEAAGVVESVGEKVTLLKPGDAVIPLFVPQCGECRSCLSTKGNLCIKNDLSSSPTGLMADGTTRFTCKGKAIHHFIGTSTFTEYTVVHETAAAKIDSAAPLEKVCLIGCGFSTGYGAVLQTAKVEPGSTCAVFGLGGVGLSVVMGCKAAGASRIIAIDINKDKFAKAKELGATECVNPKDFKKPIHEVLTEMTGKGVDYSFEVIGRIETMTEALASCHYNYGVSVIVGVPPAAQKISFDPMLIFSGRTWKGSVFGGWKSKDAVPKLVADYMKKKFVLDPLITHTLPFTKINEGFDLLRTGKSIRTVLVL,seq_14a74d1e435a49be,nad+,3.106966516384412,1.538184880484886,3.1978423689799538,2.9328548422888545,2.4866415275495,2.381555866779804,2.4247502359966004,3.3759764866955915,3.658294673044358,3.946347243974029,3.497644779052451,3.167757139482979,1279.2826691017883,3.106966516384412,1.2402358164820455,1.1282561164278595,0.5149980740041751 +fold1_WT_idx000025,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,STAGKVIKCKAAVLWEANKPFSLEEVEVAPPKAHEVRIKIVATGICRSDDHVVTGALAMPFPVILGHEAAGVVESVGEKVTLLKPGDAVIPLFVPQCGECRSCLSTKGNLCIKNDLSSSPTGLMADGTTRFTCKGKAIHHFIGTSTFTEYTVVHETAAAKIDSAAPLEKVCLIGCGFSTGYGAVLQTAKVEPGSTCAVFGLGGVGLSVVMGCKAAGASRIIAIDINKDKFAKAKELGATECVNPKDFKKPIHEVLTEMTGKGVDYSFEVIGRIETMTEALASCHYNYGVSVIVGVPPAAQKISFDPMLIFSGRTWKGSVFGGWKSKDAVPKLVADYMKKKFVLDPLITHTLPFTKINEGFDLLRTGKSIRTVLVL,seq_14a74d1e435a49be,nad+,2.9441134156623088,1.378394038809697,3.063450736781677,2.416209129949187,3.2858463149477823,2.473605092060437,2.5020913257736748,2.402000574953292,3.495654413709156,3.858156116936039,2.6974902615590697,3.2466301899527767,879.2521028464654,2.9441134156623088,1.17405027098915,1.066375910681674,0.4911582799134382 +fold1_MD_idx000026,test,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O,MHVNGKVALVTGAAQGIGRAFAEALLLKGAKVALVDWNLEAGVQCKAALDEQFEPQKTLFIQCDVADQQQLRDTFRKVVDHFGRLDILVNNAGVNNEKNWEKTLQINLVSVISGTYLGLDYMSKQNGGEGGIIINMSSLAGLMPVAQQPVYCASKHGIVGFTRSAALAANLMNSGVRLNAICPGFKNTAILESIEKEENMGQYIEYKDHIKDMIKYYGILDPPLIANGLITLIEDDALNGAIMKITTSKGIHFQDYDTTPFQAKTQ,seq_76ecaf576e7425c4,nad+,1.5068609997847813,0.1261392319534877,0.9967614542972316,1.2901622245273572,1.5563588195922209,1.504484450404269,1.6536847707426263,1.7149069048884855,1.5150618716644868,1.19761901328486,1.6510360889788194,1.988534399467456,32.12632139598964,1.5068609997847813,0.3551608536332343,0.2320437098283157,0.2688772000051326 +fold1_WT_idx000028,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,STAGKVIKCKAAVLWETNKPFSIEEIEVAPPKAHEVRIKMVATGICRTDDHAATGNFVTPLPIVLGHEGAGIVESVGEGVTSVKPGDKVIPLFSPQCGKCRVCKHPESNLCIKNDLAAPRGTLLDGTCRFTCKGKSIHNFLSTSTYSQYTVVDEMAVAKIDEASPLEKVCLIGCGFTTGYGSAVQFAKVTPGSSCAVFGLGGVGLSVIIGCKTAGAARIIGVDTNKDKFAKAKELGATECINPLDYNKPIAEVLQEMTDGGVDFSFEVVGQLDTMMSALDSCHAACGVSVIIGVPPNAQNLSVNPMLLLGGRTWKGAIFGGYKSKDAVPKLVADFMAKKFPLEPLITHVLPFEKINEGFDLLRSGKSIRTVLTF,seq_896147e1374eef5a,nad+,2.300763307754123,1.796971541380204,2.0792655994867792,2.12781670901062,1.9862226834133776,1.2924484045879372,2.179488630234536,2.259732220102225,2.75011658743191,3.489228990830969,2.3608805141314466,2.482432738311432,199.87722337953207,2.300763307754123,1.3405116714822756,1.2291350982230635,0.5349751879259298 +fold1_WT_idx000036,test,CCCCCCO,MSTAGKVIKCKAAVLWELHKPFTIEDIEVAPPKAHEVRIKMVATGVCRSDDHVVSGTLVTPLPAVLGHEGAGIVESVGEGVTCVKPGDKVIPLFSPQCGECRICKHPESNFCSRSDLLMPRGTLREGTSRFSCKGKQIHNFISTSTFSQYTVVDDIAVAKIDGASPLDKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVIIGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYSKPIQEVLQEMTDGGVDFSFEVIGRLDTMTSALLSCHAACGVSVVVGVPPNAQNLSMNPMLLLLGRTWKGAIFGGFKSKDSVPKLVADFMAKKFPLDPLITHVLPFEKINEAFDLLRSGKSIRTVLTF,seq_ec28de4ed34ea279,nadh,2.7794579661192453,0.821269376960843,2.5256770357414164,3.070707235654696,3.1920612388608056,1.625414163256866,2.275445683053817,3.6025813513927254,2.202562327370612,2.8159971631103136,3.199641972743775,3.284491490007428,601.8080131369642,2.7794579661192453,0.9062391389477962,0.6974300447295878,0.5786715041103443 +fold1_WT_idx000037,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSTAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICHTDDHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQNLSINPMLLLTGRTWKGAVYGGFKSKEGIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTVLTF,seq_058451849e1e842e,acetaldehyde,1.5482522235794565,1.800823064731444,1.737473661581089,0.9906740694167188,0.7475735341307287,1.4088775912874527,1.6131862266622492,0.8918206052375014,2.139403137686774,2.170364299003577,2.083937467929245,1.6992116428592312,35.33883462325181,1.5482522235794565,1.3419474895581585,1.2457797431975866,0.4988545841926275 +fold1_MD_idx000042,test,Cc1cc(O)c2ccccc2c1O,MSSGIHVALVTGGNKGIGLAIVRDLCRLFSGDVVLTARDVTRGQAAVQQLQAEGLSPRFHQLDIDDLQSIRALRDFLRKEYGGLDVLVNNAGIAFKVADPTPFHIQAEVTMKTNFFGTRDVATELLPLIKPQGRVVNVSSIMSVRALKSCSPELQQKFRSETITEEELVGLMNKFVEDTKKGVHQKEGWPSSAYGVTKIGVTVLSRIHARKLSEQRKGDKILLNACCPGWVRTDMAGPKATKSPEEGAETPVYLALLPPDAEGPHGQFVSEKRVEQW,seq_6412200de50a51c8,1-octanol,-0.3196546192106455,1.818614920462372,-0.2651365262696986,-0.4576294809137579,-1.0791328949302357,0.1030870297554948,-0.2294396440943594,0.2265258839673092,0.1285978105008778,-0.120516572469158,-1.2388001380330884,-0.264101659619839,0.4790108832288142,-0.3196546192106455,1.348560313987614,1.26545128173167,0.4660986741303234 +fold1_WT_idx000042,test,CC1=C(/C=C/C(C)=C\C=C\C(C)=C\CO)C(C)(C)CCC1,MSTAGKVIKCKAAVLWELHKPFTIEDIEVAPPKAHEVRIKMVATGVCRSDDHVVSGTLVTPLPAVLGHEGAGIVESVGEGVTCVKPGDKVIPLFSPQCGECRICKHPESNFCSRSDLLMPRGTLREGTSRFSCKGKQIHNFISTSTFSQYTVVDDIAVAKIDGASPLDKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVIIGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYSKPIQEVLQEMTDGGVDFSFEVIGRLDTMTSALLSCHAACGVSVVVGVPPNAQNLSMNPMLLLLGRTWKGAIFGGFKSKDSVPKLVADFMAKKFPLDPLITHVLPFEKINEAFDLLRSGKSIRTVLTF,seq_ec28de4ed34ea279,1-octanol,1.5527626144708249,2.0772388192678144,1.6110457285743152,1.0611498775843635,1.9029166640391213,0.6530398580863439,0.6058849234124863,1.2534144628688448,2.2107248940168374,2.792465061323665,1.6283658953505258,1.8086187794517432,35.70776060443889,1.5527626144708249,1.4412629251000022,1.287169680441008,0.6484080759993721 +fold1_MD_idx000056,test,O=C1C(=O)c2ccccc2-c2ccccc21,MDPKSQRVKFNDGHFIPVLGFGTYAPEEVPKSEALEATKFAIEVGFRHVDSAHLYQNEEQVGQAIRSKIADGTVKREDIFYTSKLWCNSLQPELVRPALEKSLQNLQLDYVDLYIIHSPVSLKPGNKFVPKDESGKLIFDSVDLCHTWEALEKCKDAGLTKSIGVSNFNCKQLEKILNKPGLKYKPVCNQVECHPYLNQSKLLEFCKSHDIVLVAYAALGAQLLSEWVNSNNPVLLEDPVLCAIAKKHKQTPALVALRYQVQRGVVVLAKSFNKKRIKENMQVFDFELTPEDMKAIDGLNRNTRYYDFQQGIGHPEYPFSEEY,seq_3c069eb50132ece1,1-pentanol,2.593882903571708,1.4614739606723406,3.923233067191005,2.7690903030295755,2.5211656934664544,3.290510723995847,3.161004696754265,0.1986668361352843,3.02738864265648,2.9626347339083603,1.873095994396892,2.212038344182916,392.5390829798957,2.593882903571708,1.2089143727627447,0.7265232750141396,0.9662493940671164 +fold1_WT_idx000060,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPWQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNNSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP,seq_c710a069269a44b2,2-buten-1-ol,0.3234260777499698,0.383608474149154,0.1516366971297508,0.4109034153377555,0.334651695518962,0.0433470275477622,0.2760020578554302,0.2880764303839841,1.3209181530395486,0.2684898012130593,0.2213058992242789,-0.0810703997508343,2.105843428091855,0.3234260777499698,0.619361343764005,0.5044598671450448,0.35934484355443 +fold1_WT_idx000063,test,CCCCCCCCO,MSTAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICHTDDHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQNLSINPMLLLTGRTWKGAVYGGFKSKEGIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTVLTF,seq_058451849e1e842e,1-butanol,1.7864922612978809,0.7405875129785531,1.615536681837915,1.3085622878309595,2.1039739980411247,0.951539658979292,1.5563363916797226,1.846911530878532,1.9341458662613904,1.7084019648659874,2.619694447099328,2.2198197855045603,61.1634904122885,1.7864922612978809,0.860573943934252,0.7337418646392997,0.4496780949236871 +fold1_MD_idx000064,test,O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,MAKYYNEPCHTFNEYLLIPGLSTVDCIPSNVNLSTPLVKFQKGQQSEINLKIPLVSAIMQSVSGEKMAIALAREGGISFIFGSQSIESQAAMVHAVKNFKAGFVVSDSNVKPDQTFADVLAISQRTTHNTVAVTDDGTPHGVLLGLVTQRDYPIDLTQTETKVSDMMTPFSKLVTAHQDTKLSEANKIIWEKKLNALPIIDDDQHLRYIVFRKDYDRSQVCHNELVDSQKRYLVGAGINTRDFRERVPALVEAGADVLCIDSSDGFSEWQKITIGWIREKYGDKVKVGAGNIVDGEGFRYLADAGADFIKIGIGGGSICITREQKGIGRGQATAVIDVVAERNKYFEETGIYIPVCSDGGIVYDYHMTLALAMGADFIMLGRYFARFEESPTRKVTINGSVMKEYWGEGSSRARNWQRFDLGGKQKLSFEEGVDSYVPYAGKLKDNVEASLNKVKSTMCNCGALTIPQLQSKAKITLVSSVSIVEGGAHDVIVKDRINDYHPK,seq_fc500fa7bab7b53f,12-hydroxydodecanoic acid,0.218303269196158,0.0175852056526546,0.0692928899038909,0.2733979335408436,0.2464591760606833,0.2212421462668008,0.2353809310604013,0.2510374042387719,0.2258336024376266,0.3028975011187703,0.1622400273531871,0.1952510799806037,1.6531157711883238,0.218303269196158,0.1326092215973482,0.1172862304885155,0.0618800920365298 +fold1_MD_idx000074,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MLRIAKEALTFDDVLLVPAHSTVLPNTADLSTQLTKTIRLNIPMLSAAMATVTEARLAIALAQEGGIGFIHKNMSIERQAEEVRRVKKHESGVVTDPQTVLPTTTLREVKELTERNGFAGYPVVTEENELVGIITGRDVRFVTDLNQPVSVYMTPKERLVTVREGEAREVVLAKMHEKRVEKALVVDDEFHLIGMITVKDFQKAERKPNACKDEQGRLRVGAAVGAGAGNEERVDALVAAGVDVLLIDSSHGHSEGVLQRIRETRAKYPDLQIIGGNVATAAGARALAEAGCSAVKVGIGPGSICTTRIVTGVGVPQITAVADAVEALEGTGIPVIADGGIRFSGDIAKAIAAGASAVMVGSMLAGTEESPGEIELYQGRSYKSYRGMGSLGAMSKGSSDRYFQSDNAADKLVPEGIEGRVAYKGRLKEIIHQQMGGLRSCMGLTGCGTIDELRTKAEFVRISGAGIQESHVHDVTITKESPNYRLGS,seq_ceed38078412d9c6,nadh,0.4376968874364054,0.1426833207853785,0.5035575975042875,0.4915195273618171,0.1605882687863882,0.8451679737502641,0.6636274987168908,0.442250774367332,0.1842897485552289,0.7966331132738936,0.0535411353943752,0.235793236653577,2.739661378464999,0.4376968874364054,0.37773445803286,0.2728223466217737,0.2612494745816099 +fold1_WT_idx000076,test,CCO,MSTAGKVIKCKAAVLWEEKKPFSIEEVEVAPPKAHEVRIKMVATGICRSDDHVVSGTLVTPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFTPQCGKCRVCKHPEGNFCLKNDLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVTALSCCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGAIFGGFKSKDSVPKLVADFMAKKFALDPLITHVLPFEKINEGFDLLRSGESIRTILTF,seq_a6cdecc7fae77393,ethanol,3.256990075380551,1.2450778520266272,3.8210011718018393,3.12971283561903,3.285637650821746,2.739623109223348,1.9093501430632605,3.581369021806108,3.500162672767765,3.211262515716989,3.6852226889965816,3.706558943988843,1807.132828432225,3.256990075380551,1.1158305660030232,0.9736481344659352,0.5450570266289863 +fold1_MD_idx000077,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MLRIAKEALTFDDVLLVPAHSTVLPNTADLSTQLTKTIRLNIPMLSAAMDTVTEARLAIALAQEGGIGFIHKNMSIERQAEEVRRVKKHESGVVTDPQTVLPTTTLREVKELTERNGFAGYPVVTEENELVGIITGRDVRFVTDLNQPVSVYMTPKERLVTVREGEAREVVLAKMHEKRVEKALVVDDEFHLIGMITVKDFQKAERKPNACKDEQGRLRVGAAVGAGAGNEERVDALVAAGVDVLLIDSSHGHSEGVLQRIRETRAKYPDLQIIGGNVATAAGARALAEAGCSAVKVGIGPGSICTTRIVTGVGVPQITAVADAVEALEGTGIPVIADGGIRFSGDIAKAIAAGASAVMVGSMLAGTEASPGEIELYQGRSYKSYRGMGSLGAMSKGSSDRYFQSDNAADKLVPEGIEGRVAYKGRLKEIIHQQMGGLRSCMGLTGCGTIDELRTKAEFVRISGAGIQESHVHDVTITKESPNYRLGS,seq_a0f9e0ff11d11a5d,ethanol,0.4603085173592589,0.1288349734746415,0.5724241190320024,0.5329940586055841,0.1612700077053177,0.697798810414043,0.6581075468603595,0.3310038527398269,0.4874128820977419,0.8608637703694504,0.0660353226398015,0.2351748031284615,2.8860810108624366,0.4603085173592589,0.3589358904799595,0.2648605516355554,0.2422475214774153 +fold1_MD_idx000081,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MLRIAKEALTFDDVLLVPAHSTVLPNTADLSTQLTKTIRLNIPMLSAAMDTVTEARLAIALAQEGGIGFIHKNMSIERQAEEVRRVKKHESGVVTDPQTVLPTTTLREVKELTERNGFAGYPVVTEENELVGIITGRDVRFVTDLNQPVSVYMTPKERLVTVREGEAREVVLAKMHEKRVEKALVVDDEFHLIGMITVKAFQKAERKPNACKDEQGRLRVGAAVGAGAGNEERVDALVAAGVDVLLIDSSHGHSEGVLQRIRETRAKYPDLQIIGGNVATAAGARALAEAGCSAVKVGIGPGSICTTRIVTGVGVPQITAVADAVEALEGTGIPVIADGGIRFSGDIAKAIAAGASAVMVGSMLAGTEESPGEIELYQGRSYKSYRGMGSLGAMSKGSSDRYFQSDNAADKLVPEGIEGRVAYKGRLKEIIHQQMGGLRSCMGLTGCGTIDELRTKAEFVRISGAGIQESHVHDVTITKESPNYRLGS,seq_824c59abce7cd0ad,ethanol,0.4516657198744448,0.1324523748119736,0.5109296672612209,0.5527486484737651,0.1450427416674042,0.693256959215982,0.6385814382426727,0.3287372908865208,0.481271512958335,0.864704662275676,0.0600522915788738,0.2413319861839979,2.82921348801575,0.4516657198744448,0.3639400703577082,0.2718973858672321,0.2419177264495908 +fold1_WT_idx000081,test,CCCCCCO,MSTAGKVIKCKAAVLWEEKKPFSIEEVEVAPPKAHEVRIKMVATGICRSDDHVVSGTLVTPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFTPQCGKCRVCKHPEGNFCLKNDLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVTALSCCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGAIFGGFKSKDSVPKLVADFMAKKFALDPLITHVLPFEKINEGFDLLRSGESIRTILTF,seq_a6cdecc7fae77393,ethanol,2.677872743035932,0.8899516351890844,2.8021837571004724,2.6437844121285576,2.9974285320682523,1.256462495744218,2.019531564794567,3.43376332107344,2.5472928688358167,2.828264982600326,3.0209594403517968,3.2290560556618697,476.2914034545231,2.677872743035932,0.943372479558888,0.7276272388912642,0.6004250464567242 +fold1_WT_idx000090,test,OC1CCCCC1,MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAVGICGTDDHVVSGTMVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLAIPQCGKCRICKNPESNYCLKNDVSNPQGTLQDGTSRFTCRRKPIHHFLGISTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAIMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSMNPMLLLTGRTWKGAILGGFKSKECVPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTILMF,seq_7d59d34e1e507c90,nad+,0.1615697780772912,1.4934859069003756,0.6341745772186165,-0.1368468776083934,-0.0807029002533589,-0.8110327121436053,-0.8168772968444556,-0.4072177000506028,1.6775930746535508,0.1349584858356658,0.4316086552930119,0.990040474672484,1.4506738352894877,0.1615697780772912,1.2220826105056792,0.963255015929465,0.7520809006929386 +fold1_MD_idx000099,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MDLSAASHRIPLSDGNSIPIIGLGTYSEPKSTPKGACATSVKVAIDTGYRHIDGAYIYQNEHEVGEAIREKIAEGKVRREDIFYCGKLWATNHVPEMVRPTLERTLRVLQLDYVDLYIIHVPMAFKPGDEIYPRDENGKWLYHKSNLCATWEAMEACKDAGLVKSLGVSNFNRRQLELILNKPGLKHKPVSNQVECHPYFTQPKLLKFCQQHDIVITAYSPLGTSRNPIWVNVSSPPLLKDALLNSLGKRYNKTAAQIVLRFNIQRGVVVIPKSFNLERIKENFQIFDFSLTEEEMKDIEALNKNVRFVELLMWRDHPEYPFHDEY,seq_239be2999c1039e6,(r)-2-butanol,-1.021522440419457,0.2865015822299215,-0.4129703850124363,-0.8300487971014671,-0.8893519771730937,-1.291940664826618,-1.2101075277414313,-1.38904248603993,-0.90976446076277,-1.4584948186745814,-1.0773818269593152,-0.746121459902927,0.0951650674124022,-1.021522440419457,0.535258425650565,0.4375370863167246,0.3083226886354497 +fold1_WT_idx000102,test,C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12,MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAAGICRSDEHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRICKNPESNYCLKNDLGNPRGTLQDGTRRFTCSGKPIHHFVGVSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSINPMLLLTGRTWKGAIFGGFKSKESVPKLVADFMAKKFSLDALITNILPFEKINEGFDLLRSGKSIRTVLTF,seq_703fd8a9f0cc228b,1-hexanol,1.0354313029756246,4.501994778056513,1.4577277230681696,0.1872998131131026,0.6012129057821327,1.633926227395413,0.3824065395551733,0.1713881291876354,1.1879508673374417,2.4595514935508933,1.5468227795196392,0.7260265512466473,10.8500390933214,1.0354313029756246,2.121790465162974,1.9998474860305384,0.7089462678326537 +fold1_MD_idx000107,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MDSISLRVALNDGNFIPVLGFGTTVPEKVAKDEVIKATKIAIDNGFRHFDSAYLYEVEEEVGQAIRSKIEDGTVKREDIFYTSKLWSTFHRPELVRTCLEKTLKSTQLDYVDLYIIHFPMALQPGDIFFPRDEHGKLLFETVDICDTWEAMEKCKDAGLAKSIGVSNFNCRQLERILNKPGLKYKPVCNQVECHLYLNQSKMLDYCKSKDIILVSYCTLGSSRDKTWVDQKSPVLLDDPVLCAIAKKYKQTPALVALRYQLQRGVVPLIRSFNAKRIKELTQVFEFQLASEDMKALDGLNRNFRYNNAKAFDDHPNHPFTDE,seq_a08b37f426678534,nad+,0.1062771964182442,0.676020851187896,0.3195033065578723,-0.6705436715035903,0.3094477942592246,0.2018284258580847,0.1149117612181047,0.356932409300946,0.779106259111163,-0.3018270992378052,0.1498673785071965,-0.1964545998887533,1.2772537793488477,0.1062771964182442,0.822204871785552,0.7269929056090443,0.3840601077722278 +fold1_WT_idx000111,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MDLTNKNVIFVAALGGIGLDTSRELVKRNLKNFVILDRVENPTALAELKAINPKVNITFHTYDVTVPVAESKKLLKKIFDQLKTVDILINGAGILDDHQIERTIAINFTGLVNTTTAILDFWDKRKGGPGGIIANICSVTGFNAIHQVPVYSASKAAVVSFTNSLAKLAPITGVTAYSINPGITRTPLVHTFNSWLDVEPRVAELLLSHPTQTSEQCGQNFVKAIEANKNGAIWKLDLGTLEAIEWTKHWDSHI,seq_1ea15d270fb7d9a7,nad+,0.6233514049666347,0.0817017245194916,0.4278072981771101,0.5751733534323309,0.6052875751088769,0.5712929516004295,0.7519383490350128,0.7956333306423654,0.6379572361192205,0.5594062077057017,0.5956731119364956,0.7133446359088029,4.200987651539188,0.6233514049666347,0.2858351352082028,0.2672151541647474,0.1014780069975848 +fold1_MD_idx000119,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MDSISLRVALNDGNFIPVLGFGTTVPEKVAKDEVIKATKIAIDNGFRHFDSAYLYEVEEEVGQAIRSKIEDGTVKREDIFYTSKLWSTFHRPELVRTCLEKTLKSTQLDYVDLYIIHFPMALQPGDIFFPRDEHGKLLFETVDICDTWEAMEKCKDAGLAKSIGVSNFNCRQLERILNKPGLKYKPVCNQVECHLYLNQSKMLDYCKSKDIILVSYATLGSSRDKTWVDQKSPVLLDDPVLCAIAKKYKQTPALVALRYQLQRGVVPLIRSFNAKRIKELTQVFEFQLASEDMKALDGLNRNFRYNNAKYFDDHPNHPFTDE,seq_d25c4854cd21247c,nad+,0.0738010296121904,0.5564492439423275,-0.4268051746195597,-0.5222244548318457,0.5463033587418249,0.368499344093067,0.3142029592724982,0.5094069562175544,0.6009617231080125,-0.210978339162727,-0.2859756872190958,-0.1553803894778248,1.1852256170893365,0.0738010296121904,0.7459552559921591,0.6212911746078035,0.4128516928592923 +fold1_MD_idx000120,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MDSISLRVALNDGNFIPVLGFGTTVPEKVAKDEVIKATKIAIDNGFRHFDSAYLYEVEEEVGQAIRSKIEDGTVKREDIFYTSKLWSTFHRPELVRTCLEKTLKSTQLDYVDLYIIHFPMALQPGDIFFPRDEHGKLLFETVDICDTWEAMEKCKDAGLAKSIGVSNFNCRQLERILNKPGLKYKPVCNQVECHLYLNQSKMLDYCKSKDIILVSYCTLGSSRDKTWVDQKSPVLLDDPVLAAIAKKYKQTPALVALRYQLQRGVVPLIRSFNAKRIKELTQVFEFQLASEDMKALDGLNRNFRYNNAKYFDDHPNHPFTDE,seq_8c81e058b5ffafdd,nad+,0.1734815460645768,0.6684886092537612,0.5625892556197281,-0.5899154752605994,0.3548985308236463,0.2984385237925012,0.1575709934805937,0.3257320997996556,0.8046794003937359,-0.2310243178408481,0.2089982962974625,-0.1571518464601075,1.4910133983282214,0.1734815460645768,0.8176115271042607,0.721535232698513,0.384545858420636 +fold1_MD_idx000127,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MAGRWNLEGCTALVTGGSRGIGYGIVEELASLGASVYTCSRNQKELNDCLTQWRSKGFKVEASVCDLSSRSERQELMNTVANHFHGKLNILVNNAGIVIHKEAKDYTVEDYSLIMSINFEAAYHLSVLAHPFLKASERGNVVFISSVSGALAVPYEAVYGATKGAMDQLTRCLAFEWAKDNIRVNGVGPGVIATSLVEMTIQDPEQKENLNKLIDRCALRRMGEPKELAAMVAFLCFPAASYVTGQIIYVDGGLMANCGF,seq_fe6dbf098df2bafa,nad+,1.33188604158341,0.3407686667408409,1.565041604403952,0.9927461897226464,1.615729979611486,0.976230552821444,1.6143142860128217,1.498289771459545,1.2239274768028074,1.2220543731394913,1.0125121147622351,1.5980140670976692,21.472669596026783,1.33188604158341,0.5837539436619172,0.5222311089167495,0.2608511752329727 +fold1_MD_idx000131,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MAGRWNLEGCTALVTGGSRGIGYGIVEELASLGASVYTCSRNQKELNDCLTQWRSKGFKVEASVCDLSSRSERQELMNTVANHFHGKLNILVNNAGIVIYKEAKDYTVEDYSLIMSINFEAAYHLSVLAHPFLKASERGNVVFISSVAGALAVPYVAVYGATKGAMDQLTRCLAFEWAKDNIRVNGVGPGVIATSLVEMTIQDPEQKENLNKLIDRCALRRMGEPKELAAMVAFLCFPAASYVTGQIIYVDGGLMANCGF,seq_f90e4c1d17089b81,nad+,1.2183834705749907,0.3912756195933744,0.6838575752488214,0.874233678085197,1.6160970812745932,0.9241167122085812,1.5055226986462569,1.4322707494210638,1.1838445204491423,0.9534714401038128,1.441997352155936,1.5684228981565016,16.53421081093251,1.2183834705749907,0.6255202791224074,0.5377482074412295,0.3195347946423344 +fold1_MD_idx000142,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,AASSTNARLTNPPRLLSKPRLSPTSVANLRFPAADFSTRFFADSSSPRLRSVPFPVVFSDQRRRRSMEPSNVYVASNSTEMEIGSHDIVKNPSLICAPVMADSIDKMVIETSKAHELGADLVEIRLDWLKDFNPLEDLKTIIKKSPLPTLFTYRPKWEGGQYEGDENERRDVLRLAMELGADYIDVELQVASEFIKSIDGKKPGKFKVIVSSHNYQNTPSVEDLDGLVARIQQTGADIVKIATTAVDIADVARMFHITSKAQVPTIGLVMGERGLMSRILCSKFGGYLTFGTLDSSKVSAPGQPTIKDLLDLYNFRRIGPDTKVYGIIGKPVSHSKSPIVHNQAFKSVDFNGVYVHLLVDNLVSFLQAYSSSDFAGFSCTIPHKEAALQCCDEVDPLAKSIGAVNTILRRKSDGKLLGYNTDCIGSISAIEDGLRSSGDPSSVPSSSSPLASKTVVVIGAGGAGKALAYGAKEKGAKVVIANRTYERALELAEAIGGKALSLTDLDNYHPEDGMVLANTTSMGMQPNVEETPISKDALKHYALVFDAVATPRITRLLREAEESGAITVSGSEMFVRQAYEQFEIFTGLPAPKELYWQIMSKY,seq_ad00cfb11102b722,nad+,2.290906187995422,0.2920545000063255,2.713136689419648,2.2045625391145163,2.1704945897591097,2.500956005945885,2.6546741333676858,2.438688561998006,2.7198439779475887,2.3800847747453906,1.2821018515844214,1.8445187560719656,195.3917344260433,2.290906187995422,0.5404206694847316,0.3336369545398951,0.4251363105777598 +fold1_WT_idx000145,test,CCCCCCO,MANEVIKCKAAVAWEAGKPLSIEEIEVAPPKAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKTILHYMGTSTFSEYTVVADISVAKIDPLAPLDKVCLLGCGISTGYGAAVNTAKLEPGSVCAVFGLGGVGLAVIMGCKVAGASRIIGVDINKDKFARAKEFGATECINPQDFSKPIQEVLIEMTDGGVDYSFECIGNVKVMRAALEACHKGWGVSVVVGVAASGEEIATRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTHNLSFDEINKAFELMHSGKSIRTVVKI,seq_d564911abb9c94b6,nad+,2.556396005440817,0.5552309729072,2.6233304543060134,1.982070486114162,2.8137840105209166,1.6637405316877538,1.814862292565144,3.3741006976502907,2.660515336476408,2.8852386435299047,3.109481565583995,2.636836035973585,360.0775172327884,2.556396005440817,0.7451382240277303,0.5200991794295196,0.533598928469633 +fold1_MD_idx000145,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MKQLTILGSTGSIGCSTLDVVRHNPEHFRVVALVAGKNVTRMVEQCLEFSPRYAVMDDEASAKLLKTMLQQQGSRTEVLSGQQAACDMAALEDVDQVMAAIVGAAGLLPTLAAIRAGKTILLANKESLVTCGRLFMDAVKQSKAQLLPVDSEHNAIFQSLPQPIQHNLGYADLEQNGVVSILLTGSGGPFRETPLRDLATMTPDQACRQPNWSMGRKISVDSATMMNKGLEYIEARWLFNASASQMEVLIHPQSVIHSMVRYQDGSVLAQLGEPDMRTPIAHTMAWPNRVNSGVKPLDFCKLSALTFAAPDYDRYPCLKLAMEAFEQGQAATTALNAANEITVAAFLAQQIRFTDIAALNLSVLEKMDMREPQCVDDVLSVDANAREVARKEVMRLAS,seq_122f11b6c69f8c75,nad+,1.3208972841404805,0.7338959113055901,0.3462374777142688,1.389527822753399,1.264462721103636,1.2430203189290527,1.327893233826476,0.4447936321892407,1.853706840260402,1.490236460076642,1.561610382438214,2.287483952113472,20.936172316767337,1.3208972841404805,0.8566772503723851,0.6559448626278082,0.5510283554389701 +fold1_MD_idx000149,test,O=C([O-])C(=O)CO,MKIIAYAVRDDERPFFDTWMKENPDVEVKLVPELLTEDNVDLAKGFDGADVYQQKDYTAEVLNKLADEGVKNISLRNVGVDNLDVPTVKARGLNISNVPAYSPNAIAELSVTQLMQLLRQTPLFNKKLAKQDFRWAPDIAKELNTMTVGVIGTGRIGRAAIDIFKGFGAKVIGYDVYRNAELEKEGMYVDTLDELYAQADVITLHVPALKDNYHMLNADAFSKMKDGAYILNFAKGTLIDSEDLIKALDSGKVAGAALDTYEYETKIFNKDLEGQTIDDKVFMNLFNRDNVLITPHTAFYTETAVHNMVHVSMNSNKQFIETGKADTQVKFD,seq_76d8a203902f6b73,nad+,1.812933917275784,0.2098373425691946,1.9332215975658456,1.8287930597135564,2.0102962377749263,1.7783164318484113,2.145959547530637,2.0288559072540564,1.3884400938618862,1.926315690229661,2.001243616188807,1.0878969907900455,65.0030773422915,1.812933917275784,0.4580800613093683,0.336420070034959,0.3109001110435117 +fold1_MD_idx000156,test,O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1,MDVTAKYELIGLMAYPIRHSLSPEMQNKALEKAGLPFTYMAFEVDNDSFPGAIEGLKALKMRGTGVAMPNKQLACEYVDELTPAAKLVGAINTIVNDDGYLRGYNTDGTGHIRAIKESGFDIKGKTMVLLGAGGASTAIGAQGAIEGLKEIKLFNRRDEFFDKALAFAQRVNENTDCVVTVTDLADQQAFAEALASADILTNGTKVGMKPLENESLVNDISLLHPGLLVTECVYNPHMTKLLQQAQQAGCKTIDGYGMLLWQGAEQFTLWTGKDFPLEYVKQVMGFGA,seq_de223695bc42246f,nad+,0.3170000873361928,0.6161236545316231,-0.6150896384013259,0.4904843623361815,0.3605825893569933,0.6104538024829259,0.9125363567227008,0.054828527409347,-0.2146079810195243,-0.0015937350861303,0.8863173872890758,0.6860892022716842,2.0749139347180177,0.3170000873361928,0.7849354460919847,0.6250182779405222,0.4748429285267784 +fold1_MD_idx000159,test,O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1,MDVTAKYELIGLMAYPIRHSLSPEMQNKALEKAGLPFTYMAFEVDNDSFPGAIEGLKALKMRGTGVSMPNKQLACEYVDELTPAAKLVGAINTIVNDDGYLRGYNTDGTGHIRAIKESGFDIKGKTMVLLGAGGASTAIGAQGAIEGLKEIKLFNRRDEFFDKALAFAQRVNENTDCVVTVTDLADQQAFAEALASADILTNGTKVGMKPLENESLVNDISLLHPGLLVTECVYNPHMTKLLQQAQQAGCKTIDGYGMLLWAGAEQFTLWTGKDFPLEYVKQVMGFGA,seq_dc2ba9c6964801cc,nad+,0.3457156091577517,0.6192966175725492,-0.627924670241569,0.5476064900789823,0.3571425155765663,0.5869225958236055,0.9112671904947148,0.1987833021465276,-0.2110574087433746,0.0675515688749873,0.9744795345798196,0.6523849729872568,2.216744344599181,0.3457156091577517,0.7869540123619354,0.6267152604063131,0.4759460052846292 +fold1_WT_idx000160,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MLYANPNTESSPVGFRKKYDNFI,seq_0dc3eafd5449ed76,nad+,4.020580590910017,0.2443509268112045,3.149561388992012,4.752159761849651,3.8805130159995023,4.40601641108495,3.403307111028269,3.809446470416536,4.497692169352588,3.994460934610211,3.876201088201519,4.436447557564934,10485.293484233289,4.020580590910017,0.4943186490627321,0.1156435914117311,0.4806011720507983 +fold1_WT_idx000161,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MSIPETQKGVIFYESHGKLEYKDIPVPKPKANELLINVKYSGVCHTDLHAWHGDWPLPVKLPLVGGHEGAGVVVGMGENVKGWKIGDYAGIKWLNGSCMACEYCELGNESNCPHADLSGYTHDGSFQQYATADAVQAAHIPQGTDLAQVAPILCAGITVYKALKSANLMAGHWVAISGAAGGLGSLAVQYAKAMGYRVLGIDGGEGKEELFRSIGGEVFIDFTKEKDIVGAVLKATDGGAHGVINVSVSEAAIEASTRYVRANGTTVLVGMPAGAKCCSDVFNQVVKSISIVGSYVGNRADTREALDFFARGLVKSPIKVVGLSTLPEIYEKMEKGQIVGRYVVDTSK,seq_b9dd1320f0f007db,nad+,2.311415051933685,0.4125390844689347,3.015226249273997,2.1370584013801484,2.4567772950439704,2.589966771240627,1.9350959941908576,2.5133027955579537,1.950810551186962,1.8768226083808983,2.367319562836738,2.2717702902446955,204.8401343157238,2.311415051933685,0.642292055430343,0.5472605637059716,0.336221593418919 +fold1_WT_idx000171,test,CCC(=O)C(C)=O,MELFLAGRRVLVTGAGKGIGRGTVQALHATGARVVAVSRTQADLDSLVRECPGIEPVCVDLGDWEATERALGSVGPVDLLVNNAAVALLQPFLEVTKEAFDRSFEVNLRAVIQVSQIVARGLIARGVPGAIVNVSSQCSQRAVTNHSVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTSMGQATWSDPHKAKTMLNRIPLGKFAEVEHVVNAILFLLSDRSGMTTGSTLPVEGGFWAC,seq_09a3ef8dc8ddb065,nad+,0.3122824959141319,0.0664206886308388,0.1597025900245429,0.5805832294921556,0.3846865780476968,0.248076074390983,0.0892244912012009,0.3435511508733864,0.3422110955339454,-0.0616568782593019,0.7459309257543947,0.2905157020823148,2.052496834124653,0.3122824959141319,0.2577221151372905,0.1340120988626232,0.2201396056807436 +fold1_WT_idx000173,test,CCCC(=O)C(C)=O,MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAHVVAVSRTQADLDSLVSECPGVETVCVDLADWEATEQALSSVGPVDLLVNNAAVALLQPFLEVTKEAFDMSFNVNLRAVIQVSQIVARGMIARGAPGAIVNVSSQASQRALANHSVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTSMGRTNWSDPHKAKVMLDRIPLGKFAEVENVVDAILFLLSHRSNMTTGSTLPVDGGFLVT,seq_effc248fbabec511,nad+,1.4458444453053736,0.0441714960290058,1.3055878543136734,1.8779844836527544,1.3796272669411025,1.4461865977806752,1.4993809814017778,1.419199205049022,1.1946973674152828,1.4552950156369115,1.5176751461695384,1.362810534692996,27.915437927983312,1.4458444453053736,0.2101701597016232,0.1233363802840275,0.1701753017551005 +fold1_MD_idx000179,test,O=C([O-])C[C@H](O)C(=O)[O-],MLSRLRVVSTTCTLACRHLHIKEKGKPLMLNPRTNKGMAFTLQERQMLGLQGLLPPKIETQDIQALRFHRNLKKMTSPLEKYIYIMGIQERNEKLFYRILQDDIESLMPIVYTPTVGLACSQYGHIFRRPKGLFISISDRGHVRSIVDNWPENHVKAVVVTDGERILGLGDLGVYGMGIPVGKLCLYTACAGIRPDRCLPVCIDVGTDNIALLKDPFYMGLYQKRDRTQQYDDLIDEFMKAITDRYGRNTLIQFEDFGAHNAFRFLRKYREKYCTFNDDIQGTAAVALAGLLAAQKVISKPISEHKILFLGAGEAALGIANLIVMSMVENGLSEQEAQKKIWMFDKYGLLVKGRKAKIDSYQEPFTHSAPESIPDTFEDAVNILKPSTIIGVAGAGRLFTPDVIRAMASINERPVIFALSNPTAQAECTAEEAYTLTEGRCLFASGSPFGPVKLTDGRVFTPGQGNNVYIFPGVALAVILCNTRHISDSVFLEAAKALTSQLTDEELAQGRLYPPLANIQEVSINIAIKVTEYLYANKMAFRYPEPEDKAKYVKERTWRSEYDSLLPDVYEWPESASSPPVITE,seq_8222507c344135ee,nad+,1.3852616306781431,0.3028802319940826,1.7963136629897272,1.0339444218897298,1.6702418414716431,1.257343151847167,0.5022370857781764,1.855719185952532,1.8853966352222675,0.9975388444089456,1.4426368211732614,1.4112446560479843,24.280723906968397,1.3852616306781431,0.5503455568950135,0.3511900109124905,0.4237284604901674 +fold1_MD_idx000192,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MLSRLRVVSTTCTLACRHLHIKEKGKPLMLNPRTNKGMAFTLQERQMLGLQGLLPPKIETQDIQALRFHRNLKKMTSPLEKYIYIMGIQERNEKLFYRILQDDIESLMPIVYTPTVGLACSQYGHIFRRPKGLFISISDRGHVRSIVDNWPENHVKAVVVTDGERILGLGDLGVYGMGIPVGKLCLYTACAGIRPDRCLPVCIDVGTDNIALLKDPFYMGLYQKRDRTQQYDDLIDEFMKAITDRYGRNTLIQFEDFGNHNAFRFLRKYREKYCTFNDDIQGTAAVALAGLLAAQKVISKPISEHKILFLGAGEAALGIANLIVMSMVENGLSEQEAQKKIWMFDKYGLLVKGRKAKIDSYQEPFTHSAPESIPDTFEDAVNILKPSTIIGVAGAGRLFTPDVIRAMASINERPVIFALSNPTAQAECTAEEAYTLTEGRCLFASGSPFGPVKLTDGRVFTPGQGNNVYIFPGVALAVILCNTRHISDSVFLEAAKALTSQLTDEELAQGRLYPPLANIQEVSINIAIKVTEYLYANKMAFAYPEPEDKAKYVKERTWRSEYDSLLPDVYEWPESASSPPVITE,seq_e88d3d1161169a74,nad+,1.9239811882121527,0.1559235177573388,1.91533377087574,1.996463039505276,1.728972885992735,2.0031064756171464,1.995929046324776,2.0916154723151994,1.969443720565588,1.445789409893485,2.001544577888228,2.09161348314336,83.9423625474485,1.9239811882121527,0.3948715205700948,0.348064519884354,0.1864795102819956 +fold1_WT_idx000202,test,O=C(CO)CO,MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT,seq_6365954640599005,nad+,0.9289607077308836,0.1191376616353167,0.864424599312901,0.7275886727573976,1.0741215158007318,1.120742444861766,0.947090546702118,1.2736540376963126,0.8513773725666056,0.3901049329524901,1.069136153876252,0.971366800782263,8.491036499330606,0.9289607077308836,0.3451632391134906,0.2553105521862907,0.2322803986083372 +fold1_MD_idx000215,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MLSTRTAAVAASASPASPWKLGGRSEGGASCDGCRTYRNTLRRRAAPAKVRALPPRRVDAVAMVSNAETETEKEQEEAAAASEELPVMPWATSVASGYTLLRDPHHNKGLAFTEEERDGHYLRGLLPPAVLSQELQIKKFMNTLRQYQTPLQRYIAMMNLQETDERLFYKLLIDNVVELLPFVYTPTVGEACQKYGSIFGRPQGLYVSLKDKGKVLEVLRNWPHRNIQVICVTDGELILGLGDLGCQGMGIPVGKLALYTALGGVDPSVCLPITIDVGTNNEFLLNDEFYIGLRQKRATGEEYDELIEEFMSAVKQFYGEKVLIQFEDFANHNAFDLLEKYSKSHLVFNDDIQGTASVVLAGLLAALKMVGGTLAEQTYLFLGAGEAGTGIAELIALEISKQTNAPIEECRKKVWLVDSKGLIVDSRKGSLQPFKKPWAHEHEPLKTLYDAVQSIKPTVLIGTSGVGRTFTKEIIEAMSSFNERPIIFSLSNPTSHSECTAEQAYTWSQGRSIFASGSPFAPVEYEGKTFVPGQSNNAYIFPGLGLGLVISGAVRVHEDMLLAASKALADQATQDNFEKGSIFPPFTSIRKISAHIAAAVAGKAYELGLATRLPPPSDLVKYAENCMYTPVYRNYR,seq_fad66fae62cadc49,all-trans-retinal,1.8863470167711447,0.2105520040422415,1.9754964720995127,2.0657801084547933,1.908014414172572,1.6784950148951896,1.9797042667516624,2.0190897697288603,1.5164638897067495,1.890476383350564,1.80630139425792,2.02364845429362,76.97452485176161,1.8863470167711447,0.4588594600117137,0.4281680125231981,0.1649974457201563 +fold1_WT_idx000219,test,O=C[C@@H](O)[C@H](O)CO,MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT,seq_6365954640599005,9-cis-retinal,1.434966380613229,0.0417097612977777,1.4893374538634674,1.3162543904723318,1.41645673383295,1.5376763684812549,1.4008373587093992,1.5225722385936096,1.3671668956169591,1.493823732573243,1.2598874269540117,1.5456512070350623,27.22490547846567,1.434966380613229,0.2042296778085342,0.1814807452012108,0.0936723033718659 +fold1_WT_idx000229,test,O=C(CO)[C@H](O)[C@H](O)CO,MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT,seq_6365954640599005,nadh,1.331425192427131,0.0468351039437737,1.3330895474246078,1.2009113413268566,1.310302315898167,1.3939623829953296,1.3053617849340358,1.5203101026476478,1.3075451248104777,1.282128481622432,1.2010758209733925,1.4595650216383624,21.449896078120887,1.331425192427131,0.216414195337953,0.1934397372828973,0.0970369619459375 +fold1_MD_idx000231,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPDIAGQDKANPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTKDFESLMDGAKLLKCSEFGDAIIENM,seq_f3b15b11d66aaa0a,nadh,0.7941388844873155,0.821016311178777,0.7266828536306704,1.2467532733983,0.6215214551431589,0.3493601293982973,0.1883866966065831,0.8402184044865838,1.5355756538301248,1.22555355018822,0.543946389028382,0.6633904391628359,6.22499324486176,0.7941388844873155,0.906099504016406,0.8116976358230897,0.4026949952234119 +fold1_MD_idx000234,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPDIAGQDKANPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTGDFEGLMDGAKLLKCSEFGDAIIENM,seq_ed43dc833fd00fd3,ethanol,0.941414728623927,0.856601324322229,1.408350013186138,1.5273393386379244,0.7320070212488308,0.4207526007872793,0.2152880079268518,0.94945087003496,1.5872228098646306,1.233461701756085,0.6072048881163413,0.733070034680229,8.738054087734191,0.941414728623927,0.9255275924153904,0.8065326131028083,0.45398950243787 +fold1_MD_idx000235,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MAKIKVEGTVVELDGDEMTRVIWKDIKDRLILPYLDVNLDYYDLGIEHRDETDDQVTIDAAHAIQKHHVGVKCATITPDEARVKEFGLKKMWKSPNGTIRNILGGTIFREPIVMSNVPRLVPGWTKPIVVARHAFGDQYKATDFKVPGAGQLTVTFTPDDGSEPIQHVVYNYGEDGGVAQVQYNVNDSIRGFARACFNYGLMRHYPVYLSTKNTILKAYDGQFKDIFAEVFETEYKDRYAEAGLTYEHRLIDDMVASSLKWHGGYIWACKNYDGDVQSDSVAQGFGSLGLMTSVLMTPDGQTVEAEAAHGTVTDHYRRWQKGEKTSTNPIASIFAWTGGLKHRADLDGTPEVRHFAKTLEKVIVDTVEGGQMTKDLAMLIGPDEPWLDTDGFMNALDENLAKALAE,seq_4c181fed363fe0e5,nad+,1.094965075927977,0.1168778220001574,1.067213992262427,1.061745584821205,1.112351160750891,1.0417178940916898,1.3997581832567991,0.9756507247704332,1.1564653603235635,1.167379138109634,1.0041982715975633,0.9631704492955644,12.444145373467272,1.094965075927977,0.3418739855563119,0.3196869959853494,0.1211529883990508 +fold1_WT_idx000237,test,O=C(CO)[C@H](O)[C@@H](O)CO,MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAQVVAVSRTREDLDSLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVATLQPFLEVTKEACDTSFNVNFRAVVQVSQIVARGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTPMGRANWSDPHKAKVMLDRIPLGKFAEVENVVDTILFLLSNRSSMTTGSALPVDGGFLAT,seq_58e775d6beada24f,ethanol,1.2657103806543324,0.0550580029880936,1.049316741870729,1.1873726648127938,1.1888160576293327,1.3310684742410297,1.3204662629267532,1.4127672179037631,1.1878338543039422,1.320163138002956,1.2651211369827395,1.3941782578692865,18.437854380313265,1.2657103806543324,0.2346444181907884,0.2091110922672846,0.1064450754092305 +fold1_MD_idx000237,test,O=C(O)CC(C(=O)O)C(O)C(=O)O,MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHMGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM,seq_5401ee499b00d3a3,ethanol,1.1554413312413438,0.8408666193909045,1.084661416307114,1.308951344978253,0.9924225763288952,1.2108456881957883,1.3141638703268828,1.2621382743497804,0.5532377112353242,1.4317081121660655,1.487911167924754,0.9083731506005822,14.303467424996958,1.1554413312413438,0.9169877967513552,0.8776854688069049,0.2655839551556307 +fold1_MD_idx000240,test,O=C(O)CC[C@@H](O)C(=O)O,MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIFAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM,seq_53994fd00eeceaa0,ethanol,1.302226766195707,0.5386176867092436,1.4313322581468615,1.0318263517142938,1.1697572925031747,1.4245305834151032,1.0477109269572764,1.464091083784942,1.2916130270090007,1.825139149960309,1.6564299273406824,0.6798370611254265,20.05518932647237,1.302226766195707,0.7339057750891756,0.6623087394179257,0.3161721372921433 +fold1_WT_idx000242,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT,seq_6365954640599005,ethanol,1.2241272381416262,0.0395773694217034,1.2217800166134327,1.2671814217162176,1.2473240165285469,1.1746216506181508,1.287481318179739,1.237349214877315,1.0811114034855445,1.1695767254293814,1.334712860834092,1.2201337531338423,16.75433667067776,1.2241272381416262,0.1989406178277915,0.1873666600349895,0.0668663153541156 +fold1_WT_idx000244,test,OC[C@@H](O)C(O)[C@@H](O)CO,MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVALLQPFLEVTKEACDTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT,seq_2c0bb0df4a8502ca,ethanol,1.11191953159652,0.0627202397955164,1.0747931223756004,1.074175770462673,1.103146914541253,1.3736564444223436,1.1589903155989107,1.0278944178994076,0.9030765330124084,1.1032537579337192,1.113748529103977,1.186459510614906,12.939560681392363,1.11191953159652,0.2504400922286933,0.2230000762354736,0.1139789708432627 +fold1_MD_idx000246,test,O=C(O)CCC(=O)C(=O)O,MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFCENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM,seq_86436b762f48776d,ethanol,1.1395672255692109,0.6195840320624757,1.4049246095480323,1.002178842588834,1.1714209488040428,0.8640115229156373,0.9659965434309492,1.1654114990546125,0.974567490164047,1.3507702764615013,1.4380858943786796,1.0583046283457738,13.790093968897132,1.1395672255692109,0.7871366031779209,0.7636269541975776,0.1909395372504247 +fold1_MD_idx000250,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGRQAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL,seq_7a7e9cf353d6da98,ethanol,1.1307587527591,0.4062448312620181,1.310976570558048,0.7243887666120257,1.2912262822739715,1.2993594837709062,1.4035041916662478,1.5017809172269687,0.8268208472822586,1.3930477120539135,0.6175633512862501,0.9389194048604126,13.513217058625814,1.1307587527591,0.6373733844945348,0.5601128569833688,0.3041684051704686 +fold1_MD_idx000257,test,O=C(O)CCC(=O)C(=O)O,MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIQNILGGTVFREAIICKNIPRLVSGWVKPIIIGRHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL,seq_209d86de19e3d71e,ethanol,1.6028075224256342,0.808128370697883,1.5182607583592906,1.9038292960794008,1.694782005817605,1.5862547296593057,1.8996760047356736,1.1460726212363836,1.3091185597360693,1.2015124193276665,2.1399737316291327,1.628595097675812,40.068909446797846,1.6028075224256342,0.8989596045973829,0.8450767406118012,0.3065512570106631 +fold1_MD_idx000260,test,O=C(O)CCC(=O)C(=O)O,MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGGHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL,seq_b22697578753dec2,ethanol,1.6205313729783255,0.7652999430197696,1.521038786022006,1.872888722691144,1.720068159332934,1.5860144377010104,1.916902730164692,1.1722901174396143,1.2884794100152033,1.2177963767630255,2.0594708532120745,1.850364136441552,41.73797484520063,1.6205313729783255,0.8748142334346015,0.8222904765619622,0.2985604045671003 +fold1_WT_idx000266,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MWLYLAVFVGLYYLLHWYRERQVLSHLRDKYVFITGCDSGFGKLLARQLDARGLRVLAACLTEKGAEQLRGQTSDRLETVTLDVTKTESVAAAAQWVKECVRDKGLWGLVNNAGISLPTAPNELLTKQDFVTILDVNLLGVIDVTLSLLPLVRRARGRVVNVSSVMGRVSLFGGGYCISKYGVEAFSDSLRRELSYFGVKVAMIEPGYFKTAVTSKERFLKSFLEIWDRSSPEVKEAYGEKFVADYKKSAEQMEQKCTQDLSLVTNCMEHALIACHPRTRYSAGWDAKLLYLPMSYMPTFLVDAIMYWVSPSPAKAL,seq_91b6708f1d46e28c,ethanol,-0.4697866676389484,0.7654226907063268,-0.5904357431554016,-0.7451155357033422,-0.1441327167660545,-0.5537979826996519,-0.7077499372712664,-0.3877923429866216,0.4101863686186625,-1.1814320243276,-0.2698993993238529,-0.5276973627743563,0.3390106426682718,-0.4697866676389484,0.8748843870514131,0.7786723644397258,0.3988634347294494 +fold1_WT_idx000272,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEATKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAVEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY,seq_66391f85e632a78f,ethanol,-0.8223410446506423,3.441929097294966,-1.3165349843759286,-1.058629705104647,-0.8268599557244561,-1.5906846365629494,-0.2413473240227054,-0.9108529355937228,-0.5153719567595704,-0.79692809137636,-0.4933672405704127,-0.4728336164156689,0.1505424415687513,-0.8223410446506423,1.855243675988404,1.8126835242952548,0.395104464722306 +fold1_WT_idx000277,test,OCC1(O)OC[C@@H](O)[C@@H](O)[C@H]1O,MSPSAVDDAPKATGAAISVKPNIGVFTNPKHDLWISEAEPSADAVKSGADLKPGEVTIAVRSTGICGSDVHFWHAGCIGPMIVEGDHILGHESAGEVIAVHPTVSSLQIGDRVAIEPNIICNACEPCLTGRYNGCEKVEFLSTPPVPGLLRRYVNHPAVWCHKIGNMSWENGALLEPLSVALAGMQRAKVQLGDPVLVCGAGPIGLVSMLCAAAAGACPLVITDISESRLAFAKEICPRVTTHRIEIGKSAEETAKSIVSSFGGVEPAVTLECTGVESSIAAAIWASKFGGKVFVIGVGKNEISIPFMRASVREVDIQLQYRYSNTWPRAIRLIESGVIDLSKFVTHRFPLEDAVKAFETSADPKSGAIKVMIQSLD,seq_fa688afcf09e58e4,1-octanol,-0.1943802815479425,1.4975942450444235,-0.505599254967302,0.2693860723149536,-0.4176984475593873,-0.2445277114193954,-0.0376766160570585,0.2906683212917536,-1.4844779780027135,0.0982674653038951,0.0126030837959077,0.0752522498199204,0.6391749092498766,-0.1943802815479425,1.2237623319274145,1.1174190543626876,0.4989678366303988 +fold1_WT_idx000280,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MNILLFGKTGQVGWELQRSLAPVGNLIALDVHSKEFCGDFSNPKGVAETVRKLRPDVIVNAAAHTAVDKAESEPELAQLLNATSVEAIAKAANETGAWVVHYSTDYVFPGTGDIPWQETDATSPLNVYGKTKLAGEKALQDNCPKHLIFRTSWVYAGKGNNFAKTMLRLAKERQTLSVINDQYGAPTGAELLADCTAHAIRVALNKPEVAGLYHLVAGGTTTWHDYAALVFDEARKAGITLALTELNAVPTSAYPTPASRPGNSRLNTEKFQRNFDLILPQWELGVKRMLTEMFTTTTI,seq_5a44bd00b077db95,1-octanol,1.2792932379181985,0.2943107903569864,0.9255085481774872,1.6522827029710672,1.948971661279297,1.5667099228263208,1.41537159086483,0.8229192234732872,1.7193773199528355,1.3946282582688336,1.1360749814059616,0.2110881699620637,19.023623314263297,1.2792932379181985,0.5425041846446775,0.2350322005107316,0.4889485198669381 +fold1_MD_idx000285,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRLLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM,seq_42f2405494cc6b4f,1-octanol,0.740840750635958,0.8640661825281488,0.8745695000211173,1.1326175396689049,0.4613879998902616,0.2602491098428103,0.1931710527166115,0.7290775181504849,1.4023453001521522,1.2310567432719974,0.5131032353309981,0.610829507314242,5.506057603943716,0.740840750635958,0.929551602939906,0.8434144574260715,0.3907918058670553 +fold1_MD_idx000290,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRNLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM,seq_c5971b7664e9d317,1-octanol,0.7501268108617666,0.8560176174133697,0.8811041843787881,1.1464965386201764,0.4745526375044244,0.3017979366548085,0.2011165012564801,0.7701404275788963,1.3977748794735363,1.2116938462037985,0.5020391134507813,0.6145520434959764,5.625055487832962,0.7501268108617666,0.9252122012886392,0.8423027483783244,0.3828102630386113 +fold1_MD_idx000296,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MQFNVAIMTKRTFGVIGLAVMGENLALNVESRGFPIAVFNRTPNKTEKFMAERAVGKDIKAAYTVEEFVQLLERPRKILVMVKAGGPVDAVINELKPLLEEGDMIIDGGNSLYEDTERRTKDLEATGLGFVGMGVSGGEEGALLGPSLMPGGTPAAYKELEPILTKIAAQVEDPDNPACVTFIGPGGAGHYVKMVHNGIEYGDMQLIAEAYDILKNGLGLSNEQLHEVFGQWNQTDELNSFLIEISTDIFAKKDPETGGHLIDYILDAAGQKGTGRWTVMSGLELGVPIPTIYAAVNARVMSSLKEERVAASGQLSGPSKTFSGDVEAWIPKVRDALYCSKMCSYAQGMALIAKASQEFGYDVNLPEIARIWKGGCIIRAGFLDKIKKAFKDNPQLPNLLLAPEFKQSILDRQGPWREVLMLANEMGIAVPAFSSSLDYFDSYRRAVLPQNLTQAQRDYFGAHTYERTDKPRGEFFHTEWLD,seq_a05fbc3fb04e57f9,4-oxoretinal,1.4677166242180513,0.2170552931981797,1.018765300223709,1.497990052992524,1.5861928664150755,1.55687127998755,1.6229999551237215,1.468104387160416,1.5673022484710335,1.4969477269482638,1.3458890725475037,1.516103352310715,29.357334700329293,1.4677166242180513,0.4658919329610459,0.4352040834622031,0.1662910067802931 +fold1_MD_idx000307,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MKSHIGLIGLAVMGQNLALNIARKGYKVSVYDIIAQRTEEFVKNRVTNEEIEPHYDIESFVKSLERPRKIILMVKAGKPVDDTISQLLPHLEPGDLIIDGGNSHYMDTERRFKELSEKGILFLGMGVSGGEYGALHGPSLMPGGSREAYNLVEEILLEIAAKTEDGPCCTYVGERSAGHFVKMVHNGIEYAIMQAIAEVYHIMRDVLSLSSEEMSSIFEEWNRGELSSFLVEITYKILRKKDEETGKPMVDVILDKAEQKGTGKWTSQAALDLGIPTPSINLAVVERVISHFKDIRTRLSKLYNKRRSATQGSEEFLRDLRNSLFFAMFMAFSQGMWLIAEASKEFGYGVSLSEVLRIWKGGCIIRAKLIDTLRRYISNENAYLLENEEVMNLLKGKIDSLKNILKASIENEIPVPVLSSSYNYFMSLTEERLPANLIQAQRDFFGAHTFERVDREGVFHINWEEGEIG,seq_1fd20748ef3aae2f,indole-3-ethanol,1.7927522994563447,0.2504832380435209,1.7707691657816529,1.7254009301193034,1.9057752034320683,1.963530608894842,2.3272317827413604,1.3333840940448445,1.4881149088504857,1.5630299549219666,1.8199405488145608,2.03034579696236,62.05150215612618,1.7927522994563447,0.5004830047499325,0.4193351732242688,0.2732055097184048 +fold1_WT_idx000319,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAHVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY,seq_d446e9e7dd34dcb0,nad+,-1.341751019583891,3.065575923005234,-1.6106507499916871,-1.3217203575289398,-0.896899690803516,-1.604966890375524,-1.9865731967071567,-1.3404979407831623,-1.8453044007057875,-1.1723446916928697,-0.8236032835876949,-0.8149489936625741,0.0455248978950527,-1.341751019583891,1.750878614583328,1.7050459367871664,0.397987784298473 +fold1_MD_idx000322,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKESIAEKDADWRKATENGFKVGTYEELIPQADLVINLTPDKVHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG,seq_51afe312fa5e9e51,nad+,-0.0680566631989331,1.035398586621683,-0.5069319006416381,-0.4192683019756663,-0.1940958399206543,0.5698103720986389,0.3210461579664208,0.3553466415099454,-0.3474881409950311,0.3041034862761823,-0.4227231950863029,-0.3403659112212257,0.854955158037279,-0.0680566631989331,1.0175453732496076,0.9417041669897628,0.385476132199907 +fold1_MD_idx000329,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKEAIAEKQASWRKATENGFKVGTYEELIPQADLVINLTPDKQHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG,seq_dc340bdd159a067f,nad+,-0.0940072075682807,1.151501348975051,-0.515274586797993,-0.5036908435038222,-0.1952959072918419,0.5178656608214883,0.4348296715245379,0.3520874331790877,-0.4186819935757701,0.2789399154755049,-0.5604580283963888,-0.3303933971176102,0.8053650752177328,-0.0940072075682807,1.0730803087257963,0.9893650413432948,0.415521556532067 +fold1_MD_idx000334,test,O=C(O)CCC(=O)C(=O)O,MAKVSLEKDKIKFLLVEGVHQKALESLRAAGYTNIEFHKGALDDEQLKESIRDAHFIGLRSRTHLTEDVINAAEKLVAIGCFCIGTNQVDLDAAAKRGIPVFNAPFSNTRSVAELVIGELLLLLRGVPEANAKAHRGVWNALAAGSFEARGKKLGIIGYGHIGTQLGILAESLGMYVYFYDIENKLPLGNATQVQHLSDLLNMSDVVSLHVPENPSTKNMMGAKEISLMKPGSLLINASRGTVVDIPALCDALASKHLAGAAIDVFPTEPATNSDPFTSPLCEFDNVLLTPHIGGSTQEAQENIGLEVAGKLIKYSDNGSTLSAVNFPEVSLPLHGGRRLMHIHENRPGVLTALNKIFAEQGVNIAAQYLQTSAQMGYVVIDIEADEDVAEKALQAMKAIPGTIRARLLY,seq_f01603d658581331,nad+,0.7716104771629423,0.1120505736728786,1.0605151577148066,1.1103256740922918,0.566040419033164,0.6953628208492486,0.858229727667155,0.8088419040895485,0.5428402105680517,0.7510141797980598,0.8298078001498139,0.4931268776672837,5.9103129480772205,0.7716104771629423,0.3347395609617701,0.2704902815476874,0.1971942728913073 +fold1_MD_idx000337,test,O=C(O)CCC(=O)C(=O)O,MAKVSLEKDKIKFLLVEGVHQKALESLRAAGYTNIEFHKGALDDEQLKESIRDAHFIGLRSRTHLTEDVINAAEKLVAIGCFCIGTNQVDLDAAAKRGIPVFNAPFSNTRSVAELVIGELLLLLRGVPEANAKAHRGVGNKLAAGSFEARGKKLGIIGYGHIGTQLGILAESLGMYVYFYDIENKLPLGNATQVQHLSDLLNMSDVVSLHVPENPSTKNMMGAKEISLMKPGSLLINASRGTVVDIPALCDALASKHLAGAAIDVFPTEPATNSDPFTSPLCEFDNVLLTPHIGGSTQEAQENIGLEVAGKLIKYSDNGSTLSAVNFPEVSLPLHGGRRLMHIHENRPGVLTALNKIFAEQGVNIAAQYLQTSAQMGYVVIDIEADEDVAEKALQAMKAIPGTIRARLLY,seq_4bf5533f81cf68e7,nad+,0.6635024962057762,0.1170282567607937,0.9548817924652782,0.5104949834848431,0.5899906944699168,0.6865212255307258,1.00634592448796,0.7806170475561125,0.5017926053304856,0.7639465567352323,0.6371389405534618,0.2032951914437457,4.607894171740703,0.6635024962057762,0.3420939297339163,0.2600102295095791,0.2223127016415609 +fold1_WT_idx000341,test,OC1OC[C@H](O)[C@H](O)[C@H]1O,MALRWGIVSAGLISSDFTTVLRLLPRSEHQVVAVAARDLSRAKEFARKHDIPKAYGSYEELAKDPNVEVAYIGTQHPQHKATVLLCLAAGKAVLCEKPMGVNAAEVREMVAEARSRGLFLMEAIWTRFFPAVEALRSVLAQETLGDLRVVQANFGKSIANVPRSVDWAQAGGSLLDLGIYCLQFISMVYGGQKPEKISAVGRRYETGVDDTVSVLLQYPGGVQGSFTCSITSQLSNTVSVSGTKGMAQILDPCWCPTELVVKGEHKEFPLPSAPGEEFNYTNGMGMCYEAKHVRECLKKGLKESPMITLAESELLADILEEVRKAIGVTFPQDKC,seq_f0944df0e31d9d99,nad+,1.4194248293514606,0.1056472927699823,1.3122378049633214,1.453048246043415,1.3155872471017798,1.3773466565616743,1.181442073294503,1.5553373301229865,1.4796930536548911,1.474846088361193,1.398332145964566,1.646377647446275,26.267868249539976,1.4194248293514606,0.3250342947597719,0.299589095503963,0.1260700861628151 +fold1_WT_idx000343,test,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O,MALRWGIVSAGLISSDFTTVLRLLPRSEHQVVAVAARDLSRAKEFARKHDIPKAYGSYEELAKDPNVEVAYIGTQHPQHKATVLLCLAAGKAVLCEKPMGVNAAEVREMVAEARSRGLFLMEAIWTRFFPAVEALRSVLAQETLGDLRVVQANFGKSIANVPRSVDWAQAGGSLLDLGIYCLQFISMVYGGQKPEKISAVGRRYETGVDDTVSVLLQYPGGVQGSFTCSITSQLSNTVSVSGTKGMAQILDPCWCPTELVVKGEHKEFPLPSAPGEEFNYTNGMGMCYEAKHVRECLKKGLKESPMITLAESELLADILEEVRKAIGVTFPQDKC,seq_f0944df0e31d9d99,nad+,1.3116803544738964,0.0973668396116524,1.23671608634523,1.1864138093918777,1.3385720282565994,1.2169895686646437,1.2416771555086117,1.3975235973408242,1.3885781921168916,1.271663324247945,1.4244832411253066,1.4141865417410358,20.496530562846083,1.3116803544738964,0.3120365997950439,0.2999418910804506,0.0860331423739448 +fold1_MD_idx000343,test,COc1cc(C)ccc1O,MSKTQEFRPLTLPPKLSLSDFNEFIQDIIRIVGSENVEVISSKDQIVDGSYMKPTHTHDPHHVMDQDYFLASAIVAPRNVADVQSIVGLANKFSFPLWPISIGRNSGYGGAAPRVSGSVVLDMGKNMNRVLEVNVEGAYCVVEPGVTYHDLHNYLEANNLRDKLWLDVPDLGGGSVLGNAVERGVGYTPYGDHWMMHSGMEVVLANGELLRTGMGALPDPKRPETMGLKPEDQPWSKIAHLFPYGFGPYIDGLFSQSNMGIVTKIGIWLMPNPRGYQSYLITLPKDGDLKQAVDIIRPLRLGMALQNVPTIRHILLDAAVLGDKRSYSSRTEPLSDEELDKIAKQLNLGRWNFYGALYGPEPIRRVLWETIKDAFSAIPGVKFYFPEDTPENSVLRVRDKTMQGIPTYDELKWIDWLPNGAHLFFSPIAKVSGEDAMMQYAVTKKRCQEAGLDFIGTFTVGMREMHHIVCIVFNKKDLIQKRKVQWLMRTLIDDCAANGWGGYRTHLAFMDQIMETYNWNNSSFLRFNEVLKNAVDPNGIIAPGKSGVWPSQYSHVTWKL,seq_b0f1fb8792894b03,nad+,-0.6475148998135245,1.447580580545263,-0.5071630424094683,-1.074643731921292,-0.9477091071175252,-0.120650841568371,-0.2367359264041816,-0.6752235960920084,-0.8871071967514378,-0.413870485270123,-0.6676726003280499,-0.944372470272788,0.2251568168419496,-0.6475148998135245,1.2031544292173233,1.1634403188954592,0.3065733271400098 +fold1_WT_idx000346,test,OC1OC[C@@H](O)[C@H](O)[C@H]1O,MASGNPYTLKWGIMATGGIAETFCKDLLCNPAIRGADDVRHEIVAVASSSSSKRAEEFLQRIDGAFDAKTYGSYPELVADPNVDIVYVATPHSHHFQNTMLALEAGKNVLCEKAFTVTAAQARKLVETAKAKKLFLMEAVWTRYFPLSIKIRELIAAGEIGTVFRTIADLSINANSEQGQALKFADSHRMVNPDLAGGATLDLGVYPLTWVFQTLYHLQPEEDKEAPTVVASSNKYTTGADENTAIICSFPRHNSIGIASTTMRADTDPEKDTIPAVRIQGSKGEIQVFFPTYRPLKYKVVKTNGEAQTVDCPIPGDPARKGSGHGMFWEADECARCLRDGKLESATLPWKESIVIMETMEEALRQGGVTYPELITTDVYDPKSPLNTGNQ,seq_bcf97a5afbe8176c,nad+,1.2477413087268794,0.0919238253790257,1.4472969037725738,1.4084695126844375,1.2068240054339376,1.1782521876022762,1.4506282195826383,1.1322771675024002,1.0991566979914489,1.1644734802087222,1.139322142814862,1.250712769675497,17.690548915341893,1.2477413087268794,0.3031894216146495,0.2741914968829819,0.1293941591266601 +fold1_MD_idx000354,test,O=O,MSQNLFNVEDYRKLRQKRLPKMVYDYLEGGAEDEYGVKHNRDVFQQWRFKPKRLVDVSRRSLQAEVLGKRQSMPLLIGPTALNGALWPKGDLALARAATKAGIPFVLSTASNMSIEDLARQCDGDLWFQLYVIHREIAQGMVLKALHTGYTTLVLTTDVAVNGYRERDLHNRFKIPMSYSAKVVLDGCLHPRWSLDFVRHGMPQLANFVSSQTSSLEMQAALMSRQMDASFNWEALRWLRDLWPHKLLVKGLLSAEDADRCIAEGADGVILSNHGGRQLDCAISPMEVLAQSVAKTGKPVLIDSGFRRGSDIVKALALGAEAVLLGRATLYGLAARGETGVDEVLTLLKADIDRTLAQIGCPDITSLSPDYLQNEGVTNTAPVDHLIGKGTHA,seq_2f2e29fe057fb1cd,nad+,1.3579046538590882,0.2268658539547767,1.7787377881734598,0.8986821291770016,1.835394822675376,1.5137889011453562,1.763391178238495,0.8723634462887251,0.8066791894386244,1.0273127964856594,1.7860869327249351,1.2966093542432495,22.798414947178287,1.3579046538590882,0.4763043711270942,0.2505930313053844,0.4050543008239208 +fold1_MD_idx000372,test,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDLMRPMDITDPHK,seq_dba0dff6a3548ce6,methanol,1.237477978321844,1.3513923086125368,0.9306371304744606,1.4363357712643832,0.6369324147871539,1.5584472013779416,0.8698845341253165,1.551780044391876,1.5799753119941893,1.1209459868703138,1.4737003751105386,1.2161410128222665,17.277383702236737,1.237477978321844,1.162494003688852,1.1178327244259514,0.3191274178364998 +fold1_WT_idx000373,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MPSNCRRFEGKVAIVTAATKGIGLAIAERLLDEGASVVIGSRNQKNVDEAIEYLKNKGLTKVAGIAGHIASTDDQKKLVDFTLQKFGKINILVNNHGINPAFGHILEVSDQVWDKLFEVNVKAGFQMTKLVHPHIAKEGGGAIIFNASYSAYKSPPGIAAYGVTKTTLVGLTRALAMGLAKDNIRVNGIAPGVIKTKMSQVLWDGGEDAEKELTDIQEIALGRLGVPDDCAGTVAYLASDDSSYITGEMIIIAGGVQARL,seq_327e2189b817251d,methanol,2.1349994842023103,0.5672516875473059,2.2667548918254288,2.089311911865666,1.8848381752281336,1.438183960550401,2.8973962628999703,1.4703064501168042,2.3842053442123468,2.333383396115744,2.3966639252818336,2.1889505239267737,136.45815159180648,2.1349994842023103,0.7531611298701666,0.6252226059529964,0.4199385437806944 +fold1_MD_idx000375,test,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHALEHEDYDMMRPMDITDPHK,seq_c549cf8fe5d4bbbd,methanol,1.3053998645208351,1.528025800499167,0.9970820839332224,1.4350223708276006,0.6802599590586513,1.5661694648373408,1.0564749445740318,1.623491429756137,1.724702332969028,1.2135670493257065,1.5640560692157297,1.193172940710904,20.202255739446382,1.3053998645208351,1.2361334072417778,1.195102668011442,0.3158408039045939 +fold1_WT_idx000384,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MGIMEAERKTTGWAARDPSGILSPYTYTLRETGPEDVNIRIICCGICHTDLHQTKNDLGMSNYPMVPGHEVVGEVVEVGSDVSKFTVGDIVGVGCLVGCCGGCSPCERDLEQYCPKKIWSYNDVYINGQPTQGGFAKATVVHQKFVVKIPEGMAVEQAAPLLCAGVTVYSPLSHFGLKQPGLRGGILGLGGVGHMGVKIAKAMGHHVTVISSSNKKREEALQDLGADDYVIGSDQAKMSELADSLDYVIDTVPVHHALEPYLSLLKLDGKLILMGVINNPLQFLTPLLMLGRKVITGSFIGSMKETEEMLEFCKEKGLSSIIEVVKMDYVNTAFERLEKNDVRYRFVVDVEGSNLDA,seq_dca89c34f335649e,methanol,1.265940563889982,0.4773055404599133,1.345571352075329,0.7328790990482187,1.12234155253642,1.130789403721501,1.455921306390796,1.5405601703565726,1.92560048349452,1.311131924878767,0.9707616605195856,1.123848685878113,18.44762933733628,1.265940563889982,0.6908730277409253,0.615438911550664,0.313911590434707 +fold1_MD_idx000385,test,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEESEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGEFIQVGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPEYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTGAPKVGTTEIWSIINPGRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEEGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDRHK,seq_4ab48291910e1be3,glycol,1.2765054999888217,1.425075722511186,0.8694271551414745,1.431595375852023,0.6597443866383571,1.8433830384098084,1.003007571982511,1.5903200996076967,1.5581072021811568,1.1774124835745874,1.441396174696534,1.1906615118040702,18.90190168767053,1.2765054999888217,1.1937653548797544,1.1429037305527958,0.3447416209274536 +fold1_MD_idx000386,test,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEESEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGEFIQVGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPEYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTGAPKVGTTEIWSIINPGRGIHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEEGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDRHK,seq_0150990be78d7d5c,glycol,1.272823137618865,1.381610477719018,0.9072802995915812,1.4221952956747184,0.716909704274738,1.857842129598976,0.9939043011084108,1.630332340902443,1.4405705689242625,1.124316166125206,1.4449570906662528,1.1899234793220632,18.74231089482724,1.272823137618865,1.1754192774150924,1.1276781314977675,0.3315908766246763 +fold1_WT_idx000386,test,O=C/C=C/c1ccc(O)cc1,MVDQNKAFGWAANDESGVLSPFHFSRRENGENDVTVKILFCGVCHSDLHTIKNHWGFSRYPIIPGHEIVGIATKVGKNVTKFKEGDRVGVGVIIGSCQSCESCNQDLENYCPKVVFTYNSRSSDGTSRNQGGYSDVIVVDHRFVLSIPDGLPSDSGAPLLCAGITVYSPMKYYGMTKESGKRLGVNGLGGLGHIAVKIGKAFGLRVTVISRSSEKEREAIDRLGADSFLVTTDSQKMKEAVGTMDFIIDTVSAEHALLPLFSLLKVNGKLVALGLPEKPLDLPIFSLVLGRKMVGGSQIGGMKETQEMLEFCAKHKIVSDIELIKMSDINSAMDRLAKSDVRYRFVIDVANSLLPESSAEILTEQVDHGVSITSRF,seq_fef20af929c83d85,glycol,-0.2603766145951213,0.3045147338815678,-0.162147651536748,-0.4369512439662321,-0.9981131302105036,-0.3132044659535561,-0.4496891047620818,0.6326205118538191,0.3848299476080785,-0.5380480184447923,-0.7577559270790225,0.0346929365398255,0.5490645256434025,-0.2603766145951213,0.5518285366683819,0.2821605283954506,0.4742364073931565 +fold1_MD_idx000388,test,COc1ccccc1O,MNTDRRTLLKLTAGLLLSPLARGQASFPEPPVLKSREGLLEVRLKAAPTPVTVAGREARLWTYGGSFPGPTLRVRPGDTVRLELENLLPESTNLHWHGLPISPKVDDPFLEIPPRETWSYVFTVPQDLAGTFWYHPHLHGRVAPQLFAGLAGAIVVESPVDGIPELREAEEHLLVLKDLELASGRPAAHTPMDWINGKEGNLLLVNGASRPTLRASKATLRLRLLNASNARYYRLQLEGHPLYLIASDGGFLEEPYEVPELLLAPGERAEVLVRFQKEGAFRLLALPYDRGVHMMGGMEHMGHGGMAMGTSQRPQTLLTLVAPPRPKPLPLPKALAKLPALSPNQARVTRRITFTEDMMAGRFFINGKTFDHRRVDFRGRVGDLEVWELENQGDMDHPFHLHTHPFQVLSVNGKAFPYRALKDVVNLKAKEVVRLLVPLKDLPGKTVFHCHIVEHDDRGMMGVLEVG,seq_12c04e68f46140dd,glycol,0.1146574033284347,0.5690263749855833,0.3748445536167977,0.5860384338052884,0.5846030225407584,0.2845907051098247,-0.1277390565037089,-0.287806819356584,0.3879273865390326,-0.1817112560436228,-0.3640073180004927,-0.1101656184229459,1.302139170300046,0.1146574033284347,0.7543383690265154,0.6699052501584989,0.3467756202440742 +fold1_MD_idx000390,test,COc1ccccc1O,MNTDRRTLLKLTAGLLLSPLARGQASFPEPPVLKSREGLLEVRLKAAPTPVTVAGREARLWTYGGSFPGPTLRVRPGDTVRLELENLLPESTNLHWHGLPISPKVEDPFLEIPPRETWSYVFTVPQDLAGTFWYHPHLHGRVAPQLFAGLAGAIVVESPVDGIPELREAEEHLLVLKDLELASGRPAAHTPMDWINGKEGNLLLVNGASRPTLRASKATLRLRLLNASNARYYRLQLEGHPLYLIASDGGFLEEPYEVPELLLAPGERAEVLVRFQKEGAFRLLALPYDRGVHMMGGMEHMGHGGMAMGTSQRPQTLLTLVAPPRPKPLPLPKALAKLPALSPNQARVTRRITFTEDMMAGRFFINGKTFDHRRVDFRGRVGDLEVWELENQGDMDHPFHLHTHPFQVLSVNGKAFPYRALKDVVNLKAKEVVRLLVPLKDLPGKTVFHCHIVEHEDRGMMGVLEVG,seq_c60f5e9cb5a33dca,glycol,0.0647373830411469,0.7235551725057632,-0.0626753342414802,0.6012016420965876,0.5172756724536876,0.2860395184196281,-0.181444806475629,-0.7703682711317562,0.1955187727809975,0.5792804711247181,-0.4542260078951904,-0.0632278267200933,1.1607465006134308,0.0647373830411469,0.8506204632535965,0.7315869533606932,0.4339766147826194 +fold1_WT_idx000393,test,COc1cc(/C=C/C=O)ccc1O,MGKVLEKEAFGLAAKDESGILSPFSFSRRATGEKDVRFKVLFCGICHTDLSMAKNEWGLTTYPLVPGHEIVGVVTEVGAKVKKFNAGDKVGVGYMAGSCRSCDSCNDGDENYCPKMILTSGAKNFDDTMTHGGYSDHMVCAEDFIIRIPDNLPLDGAAPLLCAGVTVYSPMKYHGLDKPGMHIGVVGLGGLGHVAVKFAKAMGTKVTVISTSERKRDEAVTRLGADAFLVSRDPKQMKDAMGTMDGIIDTVSATHPLLPLLGLLKNKGKLVMVGAPAEPLELPVFPLIFGRKMVVGSMVGGIKETQEMVDLAGKHNITADIELISADYVNTAMERLAKADVKYRFVIDVANTMKPTP,seq_94dce09538162c14,glycol,-0.4956907623593627,0.8703285262805465,0.2890569429133105,-1.2728354649703155,-1.123121838838597,0.3104836554950043,-0.2657678894117753,-0.3808628639641306,0.3279944843920973,-0.2191064931361172,-1.0765107686104955,-1.5462373874626087,0.3193811186067407,-0.4956907623593627,0.9329139972583468,0.6463674772692589,0.6727091575184037 +fold1_MD_idx000400,test,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MNLEKFVDELPIPEVAEPVKKNPRQTYYEIAMEEVFLKVHSDLPPTKLWTYNGGLPGPTIKANRNEKVKVKWMNKLPLKHFLPVDHTIHAGHHDEPEVKTVVHLHGGVTPASSDGYPEAWFSRDFEATGPFFEREVYEYPNHQQACTLWYHDHAMALTRLNVYAGLAGFYLISDAFEKSLELPKDEYDIPLMIMDRTFQEDGALFYPSRPNNTPEDSDLPDPSIVPFFCGETILVNGKVWPYLEVEPRKYRFRILNASNTRTYELHLDNDATILQIGSDGGFLPRPVHHQSFSIAPAERFDVIIDFSAYENQTIVLKNKAGCGQEVNPETDANIMQFKVTRPLKGRAAKTLRPIFKPLPPLRPSRADNERTLTLTGTQDKYGRPIWLLDNQFWNDPVTENPRLGSVEVWNIVNPTRLTHPIHLHLVQFRVIDRRPFDTDIYQSTGEIVYTGPNEAPPLHEQGYKDTIQAHAGEVIRIIARFVPYSGRYVWHCHILEHEDYDMMRPMDIIQ,seq_e95fa2e2ce9d47b6,glycol,1.8431983786149533,0.6310268330312025,1.298484820048126,1.6305626870015373,2.1950862239264364,1.890007137713463,1.662890260184664,1.5245345068846623,1.8446835589589257,2.0638895000792834,1.972074798158608,2.349770293193833,69.69447943937712,1.8431983786149533,0.7943719739713899,0.7339166657560598,0.3039624331339491 +fold1_MD_idx000407,test,COc1ccccc1O,MNTDRRTLLKLTAGLLLSPLARGQASFPEPPVLKSREGLLEVRLKAAPTPVTVAGREARLWTYGGSFPGPTLRVRPGDTVRLELENLLPESTNLHWHGLPISPKVDDPFLEIPPRETWSYVFTVPQDLAGTFWYHPHLHGRVAPQLFAGLAGAIVVESPVDGIPELREAEEHLLVLKDLELASGRPAAHTPMDWINGKEGNLLLVNGASRPTLRASKATLRLRLLNASNARYYRLQLEGHPLYLIASDGGFLEEPYEVPELLLAPGERAEVLVRFQKEGAFRLLALPYDRGVHMMGGMEHMGHGGMAMGTSQRPQTLLTLVAPPRPKPLPLPKALAKLPALSPNQARVTRRITFTEDMMAGRFFINGKTFDHRRVDFRGRVGDLEVWELENQGDMDHPFHLHTHPFQVLSVNGKAFPYRALKDVVNLKAKEVVRLLVPLKDLPGKTVFHCHIVEHEDRGAMGVLEVG,seq_610f923ebe4de2e3,16-hydroxyhexadecanoic acid,0.0398075449046216,0.6720191328905923,0.2710099327466938,0.601704082038772,0.4162210684181392,0.3109110290648694,-0.0724310286145147,-0.8774730407778387,0.3800060069784303,-0.2121670682544253,-0.3885196836699874,-0.0311858488839219,1.0959924057987431,0.0398075449046216,0.8197677310620322,0.7010059329478878,0.4249821347568079 +fold1_WT_idx000415,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MNNFNLHTPTRILFGKGAIAGLREQIPHDARVLITYGGGSVKKTGVLDQVLDALKGMDVLEFGGIEPNPAYETLMNAVKLVREQKVTFLLAVGGGSVLDGTKFIAAAANYPENIDPWHILQTGGKEIKSAIPMGCVLTLPATGSESNAGAVISRKTTGDKQAFHSAHVQPVFAVLDPVYTYTLPPRQVANGVVDAFVHTVEQYVTKPVDAKIQDRFAEGILLTLIEDGPKALKEPENYDVRANVMWAATQALNGLIGAGVPQDWATHMLGHELTAMHGLDHAQTLAIVLPALWNEKRDTKRAKLLQYAERVWNITEGSDDERIDAAIAATRNFFEQLGVPTHLSDYGLDGSSIPALLKKLEEHGMTQLGENHDITLDVSRRIYEAAR,seq_f0f77afcd3d33e97,16-hydroxyhexadecanoic acid,1.5927235556454284,0.1911694314069287,1.885900890283756,1.5751423206326682,1.0693055442907684,1.917483369424843,1.930370020274339,1.800116362796621,1.873930253066668,1.41934162975278,1.478149555765495,0.9774956101663476,39.14925983916479,1.5927235556454284,0.4372292664117176,0.2807505791018811,0.3351843429232444 +fold1_WT_idx000421,test,O=Cc1ccc([N+](=O)[O-])cc1,MAASCVLLHTGQKMPLIGLGTWKSEPGQVKAAIKYALTVGYRHIDCAAIYGNELEIGEALQETVGPGKAVPREELFVTSKLWNTKHHPEDVEPALRKTLADLQLEYLDLYLMHWPYAFERGDNPFPKNADGTIRYDATHYKDTWKALEALVAKGLVRALGLSNFSSRQIDDVLSVASVRPAVLQVECHPYLAQNELIAHCQARGLEVTAYSPLGSSDRAWRDPNEPVLLEEPVVQALAEKYNRSPAQILLRWQVQRKVICIPKSVTPSRILQNIQVFDFTFSPEEMKQLDALNKNLRFIVPMLTVDGKRVPRDAGHPLYPFNDPY,seq_af581415c55a97e7,16-hydroxyhexadecanoic acid,2.918754557916221,1.100931197284449,4.08303457939307,2.636213226270421,3.3816243423014467,2.5381874347373405,2.7854118558127143,4.074105187002451,2.7102999314583505,2.0244531737615685,2.187572226758705,2.76664362166614,829.3819087887465,2.918754557916221,1.0492526851452175,0.8038187382833307,0.6743935299727032 +fold1_WT_idx000430,test,OC/C=C/c1ccccc1,MSTVSAYAATSATEPLTKTTITRRAVGPHDVAFDIHFAGICHSDIHTVKAEWGVPNYPVVPGHEIAGVVTEVGSEVTKYKVGDRVGVGCFVDSCRECDNCKAGLEQYCTGTGMVGTYNAIDRDGTPTHGGYSGAIVVDENYVLRIPDSLPLDAAAPLLCAGITTYSPLRHWNAGPGKKVAVIGLGGLGHVAVKLAKAMGADVTVLSQSLKKMEDGLRLGASAYYATSDPETFDKLAGSFDLILNTVSANLDLGAYLGLLKLDGALVELGLPEHPMEVPAFPLLAQRRNLTGSMIGGIPETQEMLDFCAEHDVRPEIEIITPDYINEAYERVLASDVRYRFVIDTASLRS,seq_14c3c9172485d025,16-hydroxyhexadecanoic acid,0.2445103645171294,0.7212103740891453,0.739616125695171,0.0951982726130717,-0.7221284670009062,1.3243453469323103,0.030771085339704,-1.1778546976901998,0.7337356364426051,0.1514736844974471,0.0579600806373604,1.2119865777047305,1.7559427995947168,0.2445103645171294,0.849241057703374,0.3945415610343762,0.7520288097577797 +fold1_WT_idx000431,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MADYLISGGTSYVPDDGLTAQQLFNCGDGLTYNDFLILPGYIDFTADQVDLTSALTKKITLKTPLVSSPMDTVTEAGMAIAMALTGGIGFIHHNCTPEFQANEVRKVKKYEQGFITDPVVLSPKDRVRDVFEAKARHGFCGIPITDTGRMGSRLVGIISSRDIDFLKEEEHDCFLEEIMTKREDLVVAPAGITLKEANEILQRSKKGKLPIVNEDDELVAIIARTDLKKNRDYPLASKDAKKQLLCGAAIGTHEDDKYRLDLLAQAGVDVVVLDSSQGNSIFQINMIKYIKDKYPNLQVIGGNVVTAAQAKNLIDAGVDALRVGMGSGSICITQEVLACGRPQATAVYKVSEYARRFGVPVIADGGIQNVGHIAKALALGASTVMMGSLLAATTEAPGEYFFSDGIRLKKYRGMGSLDAMDKHLSSQNRYFSEADKIKVAQGVSGAVQDKGSIHKFVPYLIAGIQHSCQDIGAKSLTQVRAMMYSGELKFEKRTSSAQVEGGVHSLHSYEKRLF,seq_a863f007184482d6,16-hydroxyhexadecanoic acid,-0.5394825992300791,0.0524217497413359,-0.6427832865948387,-0.3248294845634106,-0.3196492832571843,-0.5453253041635407,-0.6831452740283869,-0.5300462763418464,-0.5587696193384343,-0.5776083696267432,-0.5352831690455183,-0.6773859253408886,0.2887469468398441,-0.5394825992300791,0.2289579650095971,0.1942990343145053,0.1211182686706946 +fold1_MD_idx000431,test,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MGALDRRGFNRRVLLGGAAVATSLSLAPEARSDAGPAQAAPGGEVRRIKLYAERLADGQMGYGLEKGRATIPGPLIELNEGDTLHIEFENTMDVRASLHVHGLDYEVSSDGTTLNKSDVEPGGTRTYTWRTHAPGRRSDGTWRAGSAGYWHYHDHVVGTEHGTGGIRKGLYGPVIVRRKGDVLPDATHTIVFNDMLINNRPAHSGPNFEATVGDRVEFVMITHGEYYHTFHMHGHRWADNRTGMLTGPDDPSQVVDNKIVGPADSFGFQVIAGEGVGAGAWMYHCHVQSHSDMGAVGLFLVKKTDGTIPGYEPHEHSGQRAEHHH,seq_af87ae9a3880035a,16-hydroxyhexadecanoic acid,1.3885972971799925,1.592006125837455,1.469048796220843,0.9552683025401918,1.6545332022617638,1.7833940913462758,0.5784070754989861,1.617766692658658,1.903932235722131,0.4049135713632752,2.025794173957633,1.4929148302301636,24.467933820955395,1.3885972971799925,1.2617472511709529,1.14630693083738,0.5272442945652814 +fold1_WT_idx000434,test,O,MAAVRDYKTALEFAKSLPRLDGLSVQELMDSKTRGGLTYNDFLVLPGLVDFPSSEVSLQTKLTRNITLNTPFVSSPMDTVTESEMAIFMALLGGIGFIHHNCTPEDQADMVRRVKNYENGFINNPIVISPTTTVGEAKSMKERFGFSGFPVTEDGKRNGKLMGIVTSRDIQFVEDNSLLVQDVMTKNPVTGAQGITLSEGNEILKKIKKGKLLIVDDNGNLVSMLSRTDLMKNQNYPLASKSATTKQLLCGAAIGTIDADKERLRLLVEAGLDVVILDSSQGNSIFQLNMIKWIKETFPDLEIIAGNVATREQAANLIAAGADGLRIGMGSGSICITQEVMACGRPQGTAVYNVCEFANQFGIPCMADGGVQNIGHITKALALGSSTVMMGGMLAGTTESPGEYFYQDGKRLKAYRGMGSIDAMQKTGTKGNASTSRYFSESDSVLVAQGVSGAVVDKGSIKKFIPYLYNGLQHSCQDIGYKSLTLLKENVQSGKVRFEFRTASAQLEGGVHNLHSYEKRLHN,seq_5141329fece12fc6,benzyl alcohol,0.2047229543425504,0.3014821121455849,0.5831809884568535,-0.3968241777270106,0.3234504699696601,1.0321946966098012,-0.098765972982585,1.050074467153954,0.4706175085822697,-0.1265158152805833,-0.3960230387683735,-0.3941595825884821,1.6022229726107962,0.2047229543425504,0.5490738676586101,0.1020912295813068,0.5394992984130395 +fold1_MD_idx000434,test,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MGALDRRGFNRRVLLGGAAVATSLSLAPEARSDAGPAQAAPGGEVRRIKLYAERLADGQMGYGLEKGRATIPGPLIELNEGDTLHIEFENTMDVRASLHVHGLDYEVSSDGTTLNKSDVEPGGTRTYTWRTHAPGRRSDGTWRAGSAGYWHYHDHVVGTEHGTGGIRKGLYGPVIVRRKGDVLPDATHTIVFNDMLINNRPAHSGPNFEATVGDRVEFVMITHGEYYHTFHMHGHRWADNRTGMLTGPDDPSQVVDNKIVGPADSFGFQVIAGEGVGAGAWMYHCHVQSHSDGGLVGLFLVKKTDGTIPGYEPHEHSGQRAEHHH,seq_5e0a42cfbae8132b,benzyl alcohol,1.3791695299063291,1.5338796705558155,1.5616326611628242,0.856889429897396,1.4500721963240089,1.6199944656610803,0.5743906143132156,1.613453869733347,1.7241647592792164,0.3812878293122497,2.6005886504914733,1.409220822888478,23.94250186416987,1.3791695299063291,1.2384989586413933,1.079795720067254,0.6065648139154266 +fold1_WT_idx000438,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MADGWDAEKIFNTTVFGFTYDDLILMPGHIDFGVNDVDLSTRITRNLHVRTPIVSSPMDTVTEHRMAIGCALMGGMGVIHNNMETARQVAEVQKVKRYENGFILDPFVLRPSDSVADVYRIKEKYGYSSVPITDTGMLGGKLLGIVTSRDIDFLTDVHTPLSEVMTSDLVVGHEPVQLAEANELLRESKKGKLPIVNDNFELVALISRNDLKKNREFPLASKDSNKQLLVGAAVSTKPHDIERAKALQEAGADVLVVDSSQGDSIYQVDLVKRLKAAFPELQIIGGNVVTARQAKSLIDAGVDGLRIGMGSGSICTTQVVCAVGRAQATAVYHVCKYAREHGDVPCIADGGIQNSGHVMKALALGANAVMMGSMLAGTEEAPGEYYFHNGVRVKTYRGMGSLDAMRAGTRRTASPPARGLRSPEASPSTAASSGGASRASALSEASPSAKSEASRTSTSTGSAARYFAENQTIRVAQGVSGCVVDKGTVMQLIPYVIQGVKHGMQDIGARTLRDLHAQLVGGELRFDVRSGAAQREGDVHDLHSFERKLYA,seq_154c0db32e24035e,benzyl alcohol,-0.025597956863189,0.0480970404776429,-0.2867622057647075,0.0436755392771698,-0.0797163704792159,-0.1123502263964363,0.0460821388280254,-0.0481478155410101,0.001788254876563,-0.0005803514921447,0.2788277759130141,-0.0987963078531478,0.9427619437371192,-0.025597956863189,0.2193103747606184,0.1710130465381273,0.1373010502195492 +fold1_WT_idx000441,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MGTKNIGKGLTFEDILLVPNYSEVLPREVSLETKLTKNVSLKIPLISSAMDTVTEHLMAVGMARLGGIGIIHKNMDMESQVNEVLKVKNWISNLEKNESTPDQNLDKESTDGKDTKSNNNIDAYSNENLDNKGRLRVGAAIGVNEIERAKLLVEAGVDVIVLDSAHGHSLNIIRTLKEIKSKMNIDVIVGNVVTEEATKELIENGADGIKVGIGPGSICTTRIVAGVGVPQITAIEKCSSVASKFGIPIIADGGIRYSGDIGKALAVGASSVMIGSILAGTEESPGEKELIGDTVYKYYRGMGSVGAMKSGSGDRYFQEKRPENKMVPEGIEGRVKYKGEMEGVVYQLVGGLRSCMGYLGSASIEELWKKSSYVEITTSGLRESHVHDVEIVKEVMNYSK,seq_c26bb005b85cb7d1,benzyl alcohol,0.4778698103027053,0.0324650983203178,0.5400955015336595,0.6372729112768987,0.2484870870224624,0.5047543330126427,0.5698106704744149,0.4275061872898011,0.54648166313265,0.4325996109744994,0.543925900558428,0.3277642377515952,3.005175297604052,0.4778698103027053,0.1801807379281087,0.140495089983307,0.1128105846580907 +fold1_WT_idx000443,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MLRIAKEALTFDDVLLVPAHSTVLPNTADLSTQLTKTIRLNIPMLSAAMDTVTEARLAIALAQEGGIGFIHKNMSIERQAEEVRRVKKHESGVVTDPQTVLPTTTLREVKELTERNGFAGYPVVTEENELVGIITGRDVRFVTDLNQPVSVYMTPKERLVTVREGEAREVVLAKMHEKRVEKALVVDDEFHLIGMITVKDFQKAERKPNACKDEQGRLRVGAAVGAGAGNEERVDALVAAGVDVLLIDSSHGHSEGVLQRIRETRAKYPDLQIIGGNVATAAGARALAEAGCSAVKVGIGPGSICTTRIVTGVGVPQITAVADAVEALEGTGIPVIADGGIRFSGDIAKAIAAGASAVMVGSMLAGTEESPGEIELYQGRSYKSYRGMGSLGAMSKGSSDRYFQSDNAADKLVPEGIEGRVAYKGRLKEIIHQQMGGLRSCMGLTGCGTIDELRTKAEFVRISGAGIQESHVHDVTITKESPNYRLGS,seq_d984398802744365,benzyl alcohol,0.4565813638123906,0.1296338611202686,0.5175032834415014,0.5350972597215145,0.160815830044906,0.703472724171005,0.6640821239409664,0.3221997284458437,0.4798735727183444,0.8653015381509734,0.0712689332099371,0.2461986442789143,2.861418388855359,0.4565813638123906,0.3600470262622212,0.2676926474665692,0.2407789600704507 +fold1_WT_idx000458,test,C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY,seq_59b0effc886193ca,methanol,-1.068919382712322,0.3624298693718135,-0.3067689977575768,-0.7835984519580533,-1.648219840703014,-0.7043695386460452,-0.867085983262727,-1.6990294559342076,-1.39070642828425,-0.8541100185976064,-1.22836076529858,-1.206944346681159,0.0853258488125076,-1.068919382712322,0.6020214858057921,0.43146193403243,0.4198457679348554 +fold1_MD_idx000460,test,[Cu+2],MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGLTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVFHYPNQQRGAILWYHDHAHALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTTNEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDPHK,seq_a8ceb49f1eff687c,ethanol,1.518507147129276,0.789417067283305,1.259434343338112,1.6310010507458197,3.08286525285913,1.1415592276279614,1.443702868091716,2.1283888942904503,0.7049948881924155,0.2913611498436922,1.9226602885975328,1.5791035077059292,32.99948385494061,1.518507147129276,0.888491455942771,0.5012822018970756,0.7335756411880948 +fold1_MD_idx000463,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MKVIVLGSSHGGYEAVEELLNLHPDAEIQWYEKGDFISFLSCGMQLYLEGKVKDVNSVRYMTGEKMESRGVNVFSNTEITAIQPKEHQVTVKDLVSGEERVENYDKLIISPGAVPFELDIPGKDLDNIYLMRGRQWAIKLKQKTVDPEVNNVVVIGSGYIGIEAAEAFAKAGKKVTVIDILDRPLGVYLDKEFTDVLTEEMEANNITIATGETVERYEGDGRVQKIVTDKNAYDADLVVVAVGVRPNTAWLKGTLELHPNGLIKTDEYMRTSEPDVFAVGDATLIKYNPADTEVNIALATNAMKQGRFAVKNLEEPVKPFPGVQGSSGLAVFDYKFASTGINEVMAQKLGKETKAVTVVEDYLMDFNPDKQKAWFKLVYDPETTQILGAQLMSKADLTANINAISLAIQAKMTIEDLAYADFFFQPAFDKPWNIINTAALEAVKQER,seq_539bb995be8bf4fc,ethanol,-0.3121469326905774,0.2841180967230383,-0.0950163840638241,-0.3412664093132803,-0.5083129826502829,-0.7026500985073837,-0.3507455093419366,-0.429656851369658,0.1220556729649682,-0.3982677197314376,-0.3982989497293286,-0.0193100951636111,0.4873635749148009,-0.3121469326905774,0.5330272945385051,0.4793527718931213,0.2331073074818107 +fold1_WT_idx000464,test,C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY,seq_59b0effc886193ca,ethanol,-1.5885872935580887,0.4570504826933561,-0.9264199954978768,-1.3007978502794382,-1.767516642391998,-1.099366353054295,-1.4206943872782398,-2.461848013655932,-2.197886103965636,-1.183596442206912,-1.7028160434491957,-1.824931103801363,0.0257877057726454,-1.5885872935580887,0.676055088504891,0.48815183548973,0.4677160123422797 +fold1_WT_idx000467,test,CC1(C)[C@H]2CC[C@]1(C)C(=O)C2=O,MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY,seq_59b0effc886193ca,ethanol,2.4970001573125504,1.3241145339203966,4.422069823504031,1.3095995912163234,3.5758078940924847,2.224161351962962,1.833962320574662,1.2436916892897654,1.4709323927656164,2.321088921723073,3.9208198039144846,2.6478677840821025,314.05098314488606,2.4970001573125504,1.1507017571553442,0.4174781829554138,1.0722996319483853 +fold1_WT_idx000473,test,O=CC(O)CO,MASHLELNNGTKMPTLGLGTWKSPPGQVTEAVKVAIDMGYRHIDCAQVYQNEKEVGVALQEKLKEQVVKRQDLFIVSKLWCTFHDQSMVKGACQKTLSDLQLDYLDLYLIHWPTGFKPGPDYFPLDASGNVIPSDTDFVDTWTAMEQLVDEGLVKAIGVSNFNPLQIERILNKPGLKYKPAVNQIECHPYLTQEKLIEYCHCKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKEIAAKYNKTTAQVLIRFPIQRNLVVIPKSVTPARIAENFKVFDFELSNEDMATLLSYNRNWRVCALMSCAKHKDYPFHAEV,seq_9ebb190fc8ca57a6,ethanol,2.125926704846056,1.542501003082168,2.1778627806309547,2.502601946185052,2.7074295564929542,2.6417339737956884,1.9668439724290487,1.6578367691246578,2.038799777283173,1.8564584616669388,2.3897714448555707,1.3199283659965175,133.6369960588639,2.125926704846056,1.2419746386630317,1.1675769192612873,0.4233971429881045 +fold1_WT_idx000475,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF,seq_e2e2d86ad934a8ff,ethanol,0.3592889463695136,0.99490568591312,0.4707281065365843,0.1960678339381862,0.3030428101216963,0.3006230323073995,0.4387841451428385,0.2402480864482776,0.5827102758055203,0.3251719490094578,0.3140594405242284,0.4214537838609468,2.2871199721852147,0.3592889463695136,0.997449590662666,0.9912572963524467,0.1109714302924743 +fold1_MD_idx000475,test,OO,MGFSPLISCSAMGALILSCLLLQASNSNAQLRPDFYFLTCPSVFNIIGDIIVDELRTDPRIAASLLRLHFHDCFVRGCDASILLDNSTSFRTEKDAAPNANSARGFGVIDRMKTSLERACPRTVSCADVLTIASQISVLLSGGPWWPVPLGRRDSVEAFFDLANTALPSPFFTLAQLKKAFADVGLNRPSDLVALSGGHTFGRAQCQFVTPRLYNFNGTNRPDPTLDPTYLVQLRALCPQNGNGTVLVNFDVVTPNTFDRQYYTNLRNGKGLIQSDQELFSTPGADTIPLVNLYSSNTFAFFGAFVDAMIRMGNLRPLTGTQGEIRQNCRVVNSRIRGMENDDGVVSSI,seq_d0058682ca43f634,ethanol,2.4758287437474538,0.6269041012352874,3.188976431171037,3.06680050216056,2.5323024698481342,2.5102650317822053,2.4233974002280863,2.462879378039533,3.838476245335105,1.0580894372496372,1.5485733999268956,2.128527141733344,299.1084923242357,2.4758287437474538,0.7917727585837286,0.2359466183964652,0.755799771435901 +fold1_MD_idx000476,test,N[C@@H](Cc1c[nH]c2ccc(F)cc12)C(=O)O,MPVDKNLRDLEPGIHTDLEGRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQAQTSELWLKLLAHELRAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVLETLTPSEYMGFRDVLGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAGQARLREVLEAPSLYEEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPVFERIYENTDRYWREYSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTGGSSGVGFLQQALALTFFPELFDVRTSVGVDNRPPQGSADAGKR,seq_a23dee1a3c4d0ae9,ethanol,1.3875651180877735,0.1714242682980493,1.693089717874562,0.7549417125702498,1.7671846283963322,1.3649851222133411,1.37750554166241,1.273900446358016,1.5345472519887458,1.437384015094868,1.3338260382984388,1.338286706420772,24.409850417505435,1.3875651180877735,0.4140341390490031,0.3215029434485821,0.2608833564103833 +fold1_MD_idx000479,test,NC(Cc1c[nH]c2cc(F)ccc12)C(=O)O,MPVDKNLRDLEPGIHTDLEGRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQSQTSELWLKLLAHELRAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVLETLTPSEYMGFRDVLGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAGQARLREVLEAPSLYEEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPVFERIYENTDRYWREYSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTGGSSGVGFLQQALALTFFPELFDVRTSVGVDNRPPQGSADAGKR,seq_319cb8dfe459d798,ethanol,1.3333206633953658,0.151981129536403,1.444085186919401,0.928937038140026,1.3290405632792504,1.5595406491384949,1.1128360586839092,1.4368260026643982,1.4422404289548072,1.3086655258494655,1.3988331188925185,1.3722020614313877,21.543718383106448,1.3333206633953658,0.3898475721822607,0.3486001643522058,0.1745252272596087 +fold1_MD_idx000480,test,N[C@@H](Cc1c[nH]c2ccc(F)cc12)C(=O)O,MPVDKNLRDLEPGIHTDLEGRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQSQTSELWLKLLAHELRAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVLETLTPSEYMGFRDVLGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAGQARLREVLEAPSLYEEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPVFERIYENTDRYWREYSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTGGSSGVGFLQQALALTFFPELFDVRTSVGVDNRPPQGSADAGKR,seq_319cb8dfe459d798,ethanol,1.3723346422210014,0.1765901338974564,1.6952182809314549,0.7428978116678228,1.7834419806583286,1.3768875059716623,1.3555203442219343,1.3064947674849128,1.5166913017773795,1.3017662325096495,1.324247529407069,1.3201806675797978,23.568646480452674,1.3723346422210014,0.4202262889175978,0.3257235079121385,0.2655076840523969 +fold1_WT_idx000483,test,O=C[C@H](O)CO,MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF,seq_e2e2d86ad934a8ff,ethanol,0.7590165273551847,1.4865430951194545,0.1653202599477234,0.5188378188290859,0.5390211000934761,1.5560650686407205,1.2476548158055707,0.217451878783908,1.2268728932758748,0.5092506073109153,1.097702476620705,0.5119883542438668,5.741383109934251,0.7590165273551847,1.2192387359001742,1.1305981684948785,0.4563889531041268 +fold1_MD_idx000491,test,Oc1ccccc1O,MKKGVLRPGHIQLRVLNLESALAHYRDLLGLIEVDRDDFGRVYLKAWTEVDKFSLVLREADEPGMDFMGFKVVDEDALRQLERDLMAYGCAVEQLPAGELNSCGRRVRFQAPSGHHFELYADKEYTGKWGVNEVNPEAWPRDLKGMAAVRFDHALMYGDELPATYDLFTKVLGFYLAEQVLDENGTRVAQFLSLSTKAHDVAFIHHPEKGRLHHVSFHLETWEDVLRAADLISMTDTSIDIGPTRHGLTHGKTIFFFDPSGNRNEVFCGGDYNYPDHKPVTWTTDQLGKAIFYHDRILNERFMTVLT,seq_dae59c05d13113d8,1-octanol,2.363166351059884,0.0789030362645331,1.97922010232576,2.459841614263785,2.3773826837176744,2.35619919712274,2.309652874438037,2.5466277892310485,2.596187806712233,2.274471983438044,2.208802956184844,2.5232765031646736,230.7630928570697,2.363166351059884,0.2808968427457544,0.2199700182438569,0.1746889445223432 +fold1_WT_idx000498,test,O=CC=O,MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF,seq_e2e2d86ad934a8ff,12-hydroxydodecanoic acid,3.18412497034898,0.797245570626945,3.1518435658442634,3.749222701617268,2.646330552084003,2.968068753541395,4.0511358219293925,2.9333891338451297,2.907424473815112,3.057146852302927,2.593425244860576,3.783262603649728,1528.005686048802,3.18412497034898,0.8928860905103994,0.7550509978226989,0.4765958049688348 +fold1_WT_idx000502,test,O=CC(=O)c1ccc(Cl)cc1,MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF,seq_e2e2d86ad934a8ff,nadh,2.5555117887202745,1.0439705264261248,3.0235829590918253,3.2158899261688267,2.000995665918927,2.362863221163157,2.963224722276161,2.0738453051394417,2.3917476870788006,2.244856397412537,2.9653402065282046,2.312771796424865,359.34515087879606,2.5555117887202745,1.0217487589550205,0.932280742676174,0.4181185755994179 +fold1_MD_idx000511,test,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MYDHFNSPSIDILYDYGPFLKKCEMTGGIGSYSAGTPTPRVAIVGAGISGLVAATELLRAGVKDVVLYESRDRIGGRVWSQVFDQTRPRYIAEMGAMAFPPSATGLFHYLKKFGISTSTTFPDPGVVDTELHYRGKRYHWPAGKKPPELFRRVYEGWQSLLSEGYLLEGGSLVAPLDITAMLKSGRLEEAAIAWQGWLNVFRDCSFYNAIVCIFTGRHPPGGDRWARPEDFELFGSLGIGSGGFLPVFQAGFTEILRMVINGYQSDQRLIPDGISSLAARLADQSFDGKALRDRVCFSRVGRISREAEKIIIQTEAGEQRVFDRVIVTSSNRAMQMIHCLTDSESFLSRDVARAVRETHLTGSSKLFILTRTKFWIKNKLPTTIQSDGLVRGVYCLDYQPDEPEGHGVVLLSYTWEDDAQKMLAMPDKKTRCQVLVDDLAAIHPTFASYLLPVDGDYERYVLHHDWLTDPHSAGAFKLNYPGEDVYSQRLFFQPMTANSPNKDTGLYLAGCSCSFAGGWIEGAVQTALNSACAVLRSTGGQLSKGNPLDCINASYRY,seq_a84c14fdc7ce9eee,trans-4-methylcyclohexanol,-1.8063115900874205,4.397418288725218,-2.1516404446045776,-2.077946600855086,-2.2729886792123506,-1.076493263898302,-0.6684623015486059,-1.806618986757745,-1.679435118722402,-2.060653735462382,-2.26529655170633,-2.0035802181064257,0.0156202654474878,-1.8063115900874205,2.0970022147640237,2.034837886054953,0.5068067345651867 +fold1_MD_idx000515,test,NCCS(=O)(=O)O,MSERLSITPLGPYIGAQISGADLTRPLSDNQFEQLYHAVLRHQVVFLRDQAITPQQQRALAQRFGELHIHPVYPHAEGVDEIIVLDTHNDNPPDNDNWHTDVTFIETPPAGAILAAKELPSTGGDTLWTSGIAAYEALSVPFRQLLSGLRAEHDFRKSFPEYKYRKTEEEHQRWREAVAKNPPLLHPVVRTHPVSGKQALFVNEGFTTRIVDVSEKESEALLSFLFAHITKPEFQVRWRWQPNDIAIFDNRVTQHYANADYLPQRRIMHRATILGDKPFYRAG,seq_4a6f9342e6b1b7b1,2-butanol,0.8821548341747754,0.26619776695177,0.3076615676760288,0.9477507870247684,1.4239837103469384,0.1189121847059138,1.1318157915263916,1.128264025747138,1.3293534351450644,0.2611104709789092,1.087258441764696,1.0854379268319048,7.623507540054209,0.8821548341747754,0.5159435695420285,0.2568150951632025,0.4474860599483354 +fold1_MD_idx000516,test,CCCCCS(=O)(=O)[O-],MSERLSITPLGPYIGAQISGADLTRPLSDNQFEQLYHAVLRHQVVFLRDQAITPQQQRALAQRFGELHIHPVYPHAEGVDEIIVLDTHNDNPPDNDNWHTDVTFIETPPAGAILAAKELPSTGGDTLWTSGIAAYEALSVPFRQLLSGLRAEHDFRKAFPEYKYRKTEEEHQRWREAVAKNPPLLHPVVRTHPVSGKQALFVNEGFTTRIVDVSEKESEALLSFLFAHITKPEFQVRWRWQPNDIAIWDNRVTQHYANADYLPQRRIMHRATILGDKPFYRAG,seq_ebb9d44427204c28,2-pentanol,0.5931066740364621,0.3813653567292257,-0.0941078298258167,0.8445002211958358,1.279208203308495,-0.531363108100053,0.4953418702406329,1.0968979560699397,1.1704176105278503,0.1769741712785569,0.4839098012992768,1.009287844369902,3.9183811093445855,0.5931066740364621,0.6175478578452246,0.2425025699861048,0.5679417754306862 +fold1_WT_idx000519,test,CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C=O)C(C)(C)CCC1,MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF,seq_e2e2d86ad934a8ff,heptan-2-ol,-1.2200807082176135,1.5300116929471184,0.0973549327222073,-1.3501750628685096,-1.587403895446922,-0.879804946926095,-1.924518395228994,-1.6158206076043444,-0.9168455146794832,-0.6491467467702031,-1.6293288746539,-1.7451179707198905,0.0602447618288157,-1.2200807082176135,1.2369364142699972,1.0854922348967662,0.5930584296053316 +fold1_MD_idx000524,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MGKKVAIIGAGVSGLASIRSCLEEGLEPTCFEKSNDIGGLWKFSDHAEEGRASIYKSVFSNSSKEMMCFPDFPFPDDFPNFMHNSKIQEYIIAFAKEKNLLKYIQFKTFVSSVNKHPDFATTGQWDVTTERDGKKESAVFDAVMVCSGHHVYLNLPKESFPGLNHFKGKCFHSRDYKEPGVFNGKRVLVVGLGNSGCDIATELSRTAEQVMISSRSGSWVMSRVWDNGYPWDMLLVTRFGTFLKNNLPTAISDWLYVKQMNARFKHENYGLMPLNGVLRKEPVFNDELPASILCGIVSVKPNVKEFTETSAIFEDGTIFEGIDCVIFATGYSFAYPFLDESIIKSRNNEIILFKGVFPPLLEKSTIAVIGFVQSLGAAIPTVDLQSRWAAQVIKGTCTLPSMEDMMNDINEKMEKKRKWFGKSETIQTDYIVYMDELSSFIGAKPNIPWLFLTDPKLAMEVYFGPCSPYQFRLVGPGQWPGARNAILTQWDRSLKPMQTRVVGRLQKPCFFFHWLKLFAIPILLIAVFLVLT,seq_c35a1f3125ae80dc,amp,0.0952598325085961,0.148700137005895,-0.2408066671165413,0.1214551419864145,-0.0327430720590157,0.0129315955253154,0.0335435930505628,0.4749605171902556,0.2357190405439378,0.0363808483048199,0.076401593309183,0.2347557343510291,1.2452594107934545,0.0952598325085961,0.3856165673384573,0.3404732050525586,0.1810473243302241 +fold1_MD_idx000529,test,CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1,MGKKVAIIGAGVSGLASIRSCLEEGLEPTCFEKSNDIGGLWKFSDHAEEGRASIYKSVFSNSSKEMMCFPDFPFPDDFPNFMHNSKIQEYIIAFAKEKNLLKYIQFKTFVSSVNKHPDFATTGQWDVTTERDGKKESAVFDAVMVCSGHHVYPNLPKESFPGLNHFKGKCFHSRDYKEPGVFNGKRVLVVGLGNSGCDIATELSRTAEQVMISSRSGSWVMSRVWDNGYPWDMLLVTRFGTFLKNNLPTAISDWLYVKQMNARFKHENYGLMPLNGVLRKEPVFNDELPASILCGIVSVKPNVKEFTETSAIFEDGTIFEGIDCVIFATGYSFAYPFLDESIIKSRNNEIILFKGVFPPLLEKSTIAVIGFVQSLGAAIPTVDLQSRWAAQVIKGTCTLPSMEDMMNDINEKMEKNRKWFGKSETIQTDYIVYMDELSSFIGAKPNIPWLFLTDPKLAMEVYFGPCSPYQFRLVGPGQWPGARNAILTQWDRSLKPMQTRVVGRLQKPCFFFHWLKLFAIPILLIAVFLVLT,seq_b2c23525ddf525f8,nad+,1.359306457132954,0.382542708898359,1.152219957891311,1.3545799383698358,0.698089552743135,0.5745514637211431,2.093004709928389,0.9777860758762308,1.6076572738031412,1.791657757651279,2.002867973913508,1.3406498674315674,22.87212190773904,1.359306457132954,0.6185003709767352,0.3718165595572671,0.4942622329668292 +fold1_WT_idx000546,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MDSKHQCVKLNDGHFMPVLGFGTYAPPEVPRSKALEVTKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSTFHRPELVRPALENSLKKAQLDYVDLYLIHSPMSLKPGEELSPTDENGKVIFDIVDLCTTWEAMEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNRSKLLDFCKSKDIVLVAYSALGSQRDKRWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTAEDMKAIDGLDRNLHYFNSDSFASHPNYPYSDEY,seq_b2bd51a004a23e53,1-pentanol,-1.059453182463049,1.6889016321328034,-1.243347981611318,-0.9884893179304736,-1.1550625678281023,-1.424686257327136,-1.322254649085215,-0.770605778249475,-0.8415696825654878,-0.8905309593227752,-0.568359118404221,-1.38962551230629,0.0872060905574043,-1.059453182463049,1.2995774821582604,1.269997412699507,0.2756958539212393 +fold1_MD_idx000554,test,Clc1cccc2[nH]ccc12,MLASGMLLVALLVCLTVMVLMSVWQQRKSKGKLPPGPTPLPFIGNYLQLNTEQMYNSLMKISERYGPVFTIHLGPRRVVVLCGHDAVREALVDQAEEFSGRGEQATFDWVFKGYGVVFSNGERAKQLRRFSIATLRDFGVGKRGIEERIQEEAGFLIDALRGTGGANIDPTFFLSRTVSNVISSIVFGDRFDYKDKEFLSLLRMMLGIFQFTSTSTGQLYEMFSSVMKHLPGPQQQAFQCLQGLEDFIAKKVEHNQRTLDPNSPRDFIDSFLIRMQEEEKNPNTEFYLKNLVMTTLQLFIGGTETVSTTLRYGFLLLMKHPEVEAKVHEEIDRVIGKNRQPKFEDRAKMPYMEAVIHEIQRFGDVVPMSLARRVKKDTKFRDFFLPKGTEVYPMLGSVLRDPSFFSNPQDFNPQHFLNEKGQFKKSDAFVPFSIGKRNCFGEGLARMELFLFFTTVMQNFRLKSSQSPKDIDVSPKHVGFATIPRNYTMSFLPR,seq_48f7bf681f3d8c4d,"1,6-hexanediol",1.7196747334669866,0.1044558712722518,1.731961119389663,1.7201641368742235,1.4766727448620407,1.774499310545676,2.086623546123647,1.6912784774554757,2.036918816391088,1.2400977779321476,1.994971757376684,1.4435596477192223,52.44145508252097,1.7196747334669866,0.3231963354870407,0.1908476309423074,0.2608314648119751 +fold1_WT_idx000565,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,METYAVFGNPIAHSKSPFIHQQFAQQLNIEHPYGRVLAPINDFINTLNAFFSAGGKGANVTVPFKEEAFARADELTERAALAGAVNTLMRLEDGRLLGDNTDGVGLLSDLERLSFIRPGLRILLIGAGGASRGVLLPLLSLDCAVTITNRTVSRAEELAKLFAHTGSIQALSMDELEGHEFDLIINATSSGISGDIPAIPSSLIHPGIYCYDMFYQKGKTPFLAWCEQRGSKRNADGLGMLVAQAAHAFLLWHGVLPDVEPVIKQLQEELSA,seq_ee87ce10dfde5b3b,nadh,2.0632327849421035,0.2221052753665535,2.0005602362031096,1.8947011854219469,2.4053452679439813,2.125663032659244,2.1038501720940728,1.9573061918311072,2.0326955061985856,2.323368910486301,1.879780606365855,1.9090567402168324,115.67320927130469,2.0632327849421035,0.4712804635952497,0.4391907352555009,0.1709291474040807 +fold1_MD_idx000578,test,C=C(C)[C@@H]1CC=C2CCC[C@@H](C)[C@@]2(C)C1,MQFFSLVSIFLFLSFLFLLRKWKNSNSQSKKLPPGPWKIPILGSMLHMIGGEPHHVLRDLAKKYGPLMHLQLGEISAVVVTSRDMAKEVLKTHDVVFASRPKIVAMDIICYNQSDIAFSPYGDHWRQMRKICVMELLNAKNVRSFSSIRRDEVVRLIDSIRSDSSSGELVNFTQRIIWFASSMTCRSAFGQVLKGQDIFAKKIREVIGLAEGFDVVDIFPTYKFLHVLSGMKRKLLNAHLKVDAIVEDVINEHKKNLAAGKSNGALGGEDLIDVLLRLMNDTSLQFPITNDNIKAVIVDMFAAGTETSSTTTVWAMAEMMKNPSVFTKAQAEVREAFRDKVSFDENDVEELKYLKLVIKETLRLHPPCPLLVPRECREDTDINGYTIPAKTKVMVNVWALGRDPKYWDDAESFKPERFEQCSVDFFGNNFEFLPFGGGRRICPGMSFGLANLYLPLAQLLYHFDWKLPTGIMPRDLDLTELSGITIARKGGLYLNATPYQPSRE,seq_f8a27c625c9d7c19,nadp+,-0.5251137567673013,0.1009124521824855,-0.6228279146940386,-0.5522170883796599,-0.6923819934683156,-0.3511501068942314,-0.2657492906550694,-0.605602183850941,-0.3096662265428155,-0.4300905902894117,-0.5039414791556863,-0.9175106937428432,0.2984600746210757,-0.5251137567673013,0.3176672035046827,0.2563163835934722,0.1876549058352845 +fold1_WT_idx000579,test,CC(=O)C(=O)[O-],VLVGSGMIGGVMATLIVQKNLGDVVMFDIVKNMPYGKALDTSHMNVMAYSNCKVTGSNSYEDLKGADVVIVTAGFTKVPGKSDKEWNRDDLLPLNNKIMIEIGGHVKNYCPNAFIIVVTNPVDVMVQLLHKHSGVPKNKIVGLGGVLDTSRLKYYISQKLNVCPRDVNALIVAAHGNKMVPLKRYITVGGIPLQEFINNKKITDAELDAIFDRTVNTALEIVNLHASPYVAPAAAIIEMAESYIKDLKKVLICSTLLEGQYGHSDIFGGTPLVLGANGVEQVIELQLNSEEKKKFDEAI,seq_bc2aad92fa799b4e,nadp+,2.1496010995538275,1.6912102785552623,0.6694908313623349,2.365877711628375,2.172522351533001,0.4837950260840978,2.378602543348672,3.4819333052727,2.94201219377236,2.671221258237502,2.061534817913457,2.269020956385775,141.1240721409522,2.1496010995538275,1.3004654084424017,0.9565351575559572,0.8810509468326235 +fold1_WT_idx000580,test,CC(=O)Oc1c(-c2c(C)cc3c(C(C)C)c(O)c(O)c(C#N)c3c2OC(C)=O)c(C)cc2c(C(C)C)c(O)c(O)c(C#N)c12,VLVGSGMIGGVMATLIVQKNLGDVVMFDVVKNMPQGKALDTSHSNVMAYSNCKVTGSNSYDDLKGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNLCPNAFIIVVTNPVDVMVQLLFEHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNALIVGAHGNKMVLLKRYITVGGIPLQEFINNKKITDEEVEGIFDRTVNTALEIVNLLASPYVAPAAAIIEMAESYLKDIKKVLVCSTLLEGQYGHSNIFGGTPLVIGGTGVEQVIELQLNAEEKTKFDEAV,seq_2a8cf2231821c4a6,dimethylglyoxal,3.270558375636244,1.9087725307406984,3.7644199744763305,2.6443664438089978,3.1489640406884023,2.77125531766044,3.2120096486601653,3.651505032802233,3.4184781268190414,3.7151939389471136,3.5134744096395107,2.865916822860205,1864.4827756196637,3.270558375636244,1.3815833419452836,1.326527370065204,0.3861316708178595 +fold1_MD_idx000584,test,C=C(C)[C@@H]1CC=C2CCC[C@@H](C)[C@@]2(C)C1,MQFFSLVSIFLFLSFLFLLRKWKNSNSQSKKLPPGPWKLPLLGSMLHMVGGLPHHVLRDLAKKYGPLMHLQLGEVSAVVVTSPDMAKEVLKTHDIAFASRPKLLAPEIVCYNRSDIAFCPYGDYWRQMRKICVLEVLSAKNVRSFSSIRRDEVLRLVNFVRSSTSEPVNFTERLFLFTSSMTCRSAFGKVFKEQETFIQLIKEVIGLAGGFDVADIFPSLKFLHVLTGMEGKIMKAHHKVDAIVEDVINEHKKNLAMGKTNGALGGEDLIDVLLRLMNDGGLQFPITNDNIKAIIFDMFAAGTETSSSTLVWAMVQMMRNPTILAKAQAEVREAFKGKETFDENDVEELKYLKLVIKETLRLHPPVPLLVPRECREETEINGYTIPVKTKVMVNVWALGRDPKYWDDADNFKPERFEQCSVDFIGNNFEYLPFGGGRRICPGISFGLANVYLPLAQLLYHFDWKLPTGMEPKDLDLTELIGVTIARKSDLMLVATPYQPSRE,seq_c17762e8b7ef103b,"2,3-pentanedione",-0.3691598499264222,0.2451209216618483,-0.2871157810593016,-0.4400237187905916,-0.2079979629945682,-0.4498546038591856,-0.0348160874922712,-0.4682178426190967,-0.1968328409141658,-0.3641096608916706,-0.5228055913849575,-0.7198244092584124,0.427405542868832,-0.3691598499264222,0.495096881086771,0.4592470484914348,0.184967754253962 +fold1_WT_idx000587,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MAPKAKIVLVGSGMIGGVMATLIVQKNLGDVVLFDIVKNMPHGKALDTSHTNVMAYSNCKVSGSNTYDDLAGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKKNCPNAFIIVVTNPVDVMVQLLHQHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNAHIVGAHGNKMVLLKRYITVGGIPLQEFINNKLISDAELEAIFDRTVNTALEIVNLHASPYVAPAAAIIEMAESYLKDLKKVLICSTLLEGQYGHSDIFGGTPVVLGANGVEQVIELQLNSEEKAKFDEAIAETKRMKALA,seq_dee04a943621a3e6,"2,3-hexanedione",3.023764311888496,1.842208924273052,3.190660464050943,2.745265196230867,3.656857695307004,2.5148713570125367,3.734261543455637,2.900518665937519,3.228123531903188,2.604473005802407,2.6511055590863823,3.011506100098471,1056.2441384735678,3.023764311888496,1.3572799726928308,1.2953881805381726,0.4051893211759836 +fold1_MD_idx000591,test,N[C@@H](Cc1ccccc1)C(=O)O,MAAVVLENGVLSRKLSDFGQETSYIEDNSNQNGAISLIFSLKEEVGALAKVLRLFEENDINLTHIESRPSRLNKDEYEFFTYLDKRTKPVLGSIIKSLRNDIGATVHELSRDKEKNTVPWFPRTIQELDRFANQILSYGAELDADHPGFKDPVYRARRKQFADIAYNYRHGQPIPRVEYTEEEKQTWGTVFRTLKALYKTHACYEHNHIFPLLEKYCGFREDNIPQLEDVSQFLQTCTGFRLRPVAGLLSSRDFLGGLAFRVFHCTQYIRHGSKPMYTPEPDICHELLGHVPLFSDRSFAQFSQEIGLASLGAPDEYIEKLATIYWFTVEFGLCKEGDSIKAYGAGLLSSFGELQYCLSDKPKLLPLELEKTACQEYSDTEFQPLYYVAESFSDAKEKVRTFAATIPRPFSVRYDPYTQRVEVLDNTQQLKILADSINSEVGILCNALQKIKS,seq_750fd9d0f970b62e,"3,4-hexanedione",1.974716311444396,0.9732833636681582,2.263418553356468,2.865460705757249,2.3173990079595184,2.501086197242826,3.0474343229588245,0.773140546277569,1.3788701384094293,1.1143685042372686,1.2049418261741005,2.281043312070708,94.34444010035035,1.974716311444396,0.9865512473602972,0.639174008904799,0.751491816328512 +fold1_MD_idx000596,test,N[C@@H](Cc1ccccc1)C(=O)O,MPTPSAPSPQPKGFRRAVSEQDAKQAEAVTSPRFIGRRQSLIEDARKEREAAAAAAAAAVASSEPGNPLEAVVFEERDGNAVLNLLFSLRGTKPSSLSRAVKVFETFEAKIHHLETRPAQRPLAGSPHLEYFVRFEVPSGDLAALLSSVRRVSDDVRSAREDKVPWFPRKVSELDKCHHLVTKFDPDLDLDHPGFSDQVYRQRRKLIAEIAFQYKHGEPIPHVEYTAEEIATWKEVYVTLKGLYATHACREHLEGFQLLERYCGYREDSIPQLEDVSRFLKERTGFQLRPVAGLLSARDFLASLAFRVFQCTQYIRHASSPMHSPEPDCCHELLGHVPMLADRTFAQFSQDIGLASLGASDEEIEKLSTVFWFTVEFGLCKQNGELKAYGAGLLSSYGELLHSLSEEPEVRAFDPDTAAVQPYQDQTYQPVYFVSESFNDAKDKLRNYASRIQRPFSVKFDPYTLAIDVLDSPHTIQRSLEGVQDELHTLAHALSAIS,seq_ba9dc9851eb0d88a,"1-phenyl-1,2-propanedione",2.418864495330376,1.0903901123791702,3.546264515004778,2.4422064123973843,3.013075556680382,2.550417658879573,3.2650312229776515,0.8903297209432779,2.212780205820715,3.173684473732381,0.8970324592406349,2.1978227276269875,262.3399885969434,2.418864495330376,1.044217464122857,0.568547238429938,0.8758676555581107 +fold1_MD_idx000597,test,N[C@@H](Cc1ccc(O)cc1)C(=O)O,MPTPSAPSPQPKGFRRAVSEQDAKQAEAVTSPRFIGRRQSLIEDARKEREAAAAAAAAAVASSEPGNPLEAVVFEERDGNAVLNLLFSLRGTKPSSLSRAVKVFETFEAKIHHLETRPAQRPLAGSPHLEYFVRFEVPSGDLAALLSSVRRVSDDVRSAREDKVPWFPRKVSELDKCHHLVTKFDPDLDLDHPGFSDQVYRQRRKLIAEIAFQYKHGEPIPHVEYTAEEIATWKEVYVTLKGLYATHACREHLEGFQLLERYCGYREDSIPQLEDVSRFLKERTGFQLRPVAGLLSARDFLASLAFRVFHCTQYIRHASSPMHSPEPDCCHELLGHVPMLADRTFAQFSQDIGLASLGASDEEIEKLSTVYWFTVEFGLCKQNGELKAYGAGLLSSYGELLHSLSEEPEVRAFDPDTAAVQPYQDQTYQPVYFVSESFNDAKDKLRNYASRIQRPFSVKFDPYTLAIDVLDSPHTIQRSLEGVQDELHTLAHALSAIS,seq_686a42d7076aaecb,propioin,2.3318494201433007,0.7954792956698356,3.132879995022982,2.1328982473935723,2.457772975008578,2.30823011927934,3.333205313787796,1.1695576293797154,2.0602323081925,3.204259636253596,1.5365998784106394,1.9828580987042856,214.7085901135949,2.3318494201433007,0.8918964601733967,0.5757098872928732,0.6812029222948641 +fold1_MD_idx000599,test,N[C@@H](Cc1ccc(O)cc1)C(=O)O,MAAVVLENGVLSRKLSDFGQETSYIEDNSNQNGAISLIFSLKEEVGALAKVLRLFEENDINLTHIESRPSRLNKDEYEFFTYLDKRTKPVLGSIIKSLRNDIGATVHELSRDKEKNTVPWFPRTIQELDRFANQILSYGAELDADHPGFKDPVYRARRKQFADIAYNYRHGQPIPRVEYTEEEKQTWGTVFRTLKALYKTHACYEHNHIFPLLEKYCGFREDNIPQLEDVSQFLQTCTGFRLRPVAGLLSSRDFLGGLAFRVFQCTQYIRHGSKPMHTPEPDICHELLGHVPLFSDRSFAQFSQEIGLASLGAPDEYIEKLATIYWFTVEFGLCKEGDSIKAYGAGLLSSFGELQYCLSDKPKLLPLELEKTACQEYSDTEFQPLYYVAESFSDAKEKVRTFAATIPRPFSVRYDPYTQRVEVLDNTQQLKILADSINSEVGILCNALQKIKS,seq_036201d2018746a0,acetoin,1.7680976421089585,0.804710556744543,1.9525543586806653,2.363373543198758,1.4951239547465842,2.061639348893659,2.6433547510110764,0.7588667464453155,1.0324140401021544,1.6551053378122988,1.6321786902045088,2.0863656499945664,58.62699603416974,1.7680976421089585,0.8970566073245004,0.7099055151396185,0.5484019660056808 +fold1_WT_idx000602,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MKNNGGARVVVIGAGFVGASYVFALMNQGIADEIVLIDANESKAIGDAMDFNHGKVFAPKPVDIWHGDYDDCRDADLVVICAGANQKPGETRLDLVDKNIAIFRSIVESVMASGFQGLFLVATNPVDILTYATWKFSGLPHERVIGSGTILDTARFRFLLGEYFSVAPQNVHAYIIGEHGDTELPVWSQAYIGVMPIRKLVESKGEEAQKDLERIFVNVRDAAYQIIEKKGATYYGIAMGLARVTRAILHNENAILTVSAYLDGLYGERDVYIGVPAVINRNGIREVIEIELNDDEKNRFHHSAATLKSVLARAFTR,seq_887bac72978c3dab,acetoin,1.6257489334181756,1.2041174924947335,1.7926004759156418,1.5542974905435265,1.7478083541475076,2.20015542944398,2.1130542691158225,1.283323700387259,2.119946849000678,0.4310941559965464,2.228021141001669,0.7871874686291247,42.24243392378372,1.6257489334181756,1.097322875226218,0.9258141587005744,0.5890548667520552 +fold1_WT_idx000614,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MKVFNKKVAIIGTGFVGTSIAYSMINQGIANELILVDIDKAKSEGEAIDLLDGVSWGQENVNVWAGDYQDCQDADIVVITAGANQKPGQSRLDLVSINAEIMKTIVNNIMKSGFDGILVIASNPVDVLTYVAWQASGLPVSRVIGTGTTLDTTRFRKELSQRLAIDPRNVHGYIIGEHGDSEVAVWSHTMIGTKPILEIVDTTERLTSDDLPIISDKVKNTAYEIIDRKQATYYGIGMSTARIVKAILNNEQAILPVSAYLDGQYGQQDVFTGIPAVVGNQGVTDIIELNLNAAEKELFQKSVTQLKQVMASLQPNA,seq_5e4dc3cd0b8baf57,nadh,2.1191545955794084,1.0851484086319374,0.9425516000057516,2.300739097046363,2.4454202178809896,2.257632052473351,1.4890158047769084,1.7570517870423972,3.5176737503113387,1.4120406231598372,2.711219525600071,2.3582014974970766,131.56930954261148,2.1191545955794084,1.0417045687871094,0.7692039810833979,0.7024767925827792 +fold1_MD_idx000622,test,CCCCCC(/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)OO,MSRQSISLRFPLLLLLLSPSPVFSADPGAPAPVNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPEIWTWLRTTLRPSPSFIHFLLTHGRWLWDFVNATFIRDTLMRLVLTVRSNLIPSPPTYNIAHDYISWESFSNVSYYTRILPSVPRDCPTPMDTKGKKQLPDAEFLSRRFLLRRKFIPDPQSTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDNLERQYQLRLFKDGKLKYQMLNGEVYPPSVEEAPVLMHYPRGIPPQSQMAVGQEVFGALPGLMLYATIWLREHNRVCDLLKAEHPTWGDEQLFQTARLILIGETIKIVIEEYVQQLSGYFLQLKFDPELLFGAQFQYRNRIAMEFNQLYHWHPLMPDSFRVGPQDYSYEQFLANTSMLVDYGVEALVDAFSRQPAGRIGGGRNIDHHILHVAVDVIKESRVLRLQPFNEYRKRFGMKPYTSFQELTGEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEMGAPFSLKGLLGNPICSPEYWKASTFGGEVGFNLVKTATLKKLVCLNTKTCPYVSFHVPDPRQEDRPGVERPPTEL,seq_fda890009aa00dae,dihydroxyacetone,1.911154016087144,0.1515582214890534,1.328360664344273,2.200091974862278,2.4744861957270503,1.5681307882717697,1.6236092384583722,1.7235634326319265,2.2762488111842942,2.018898809232202,1.5973468988624688,2.300803347296801,81.49932580309672,1.911154016087144,0.3893047925328603,0.1201515777933994,0.3702996352183054 +fold1_WT_idx000622,test,CC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MTGTVSRRKKIAMIGSGMIGGTMGYLCVLRELADVVLFDVVTGMPEGKALDDSQATSIADTNVSVTSANQYEKIAGSDVVIITAGLTKVPGKSDKEWSRNDLLPFNAKIIREVAQGVKKYCPLAFVIVVTNPLDCMVKCFHEASGLPKNMVCGMANVLDSARFRRFIADQLEISPRDIQATVIGTHGDHMLPLARYVTVSGFPLREFIKKGKMTEAKLAEIVERTKKAGGEIVRLLGQGSAYYAPALSAITMAQAFLKDEKRVLPCSVYCQGEYGLHDMFIGLPAVIGGGGIEQVIELELTHEEQECFRKSVDDVVELNKSLAALG,seq_d6f7a0b08fc2a3d9,dihydroxyacetone,1.1542697864186882,1.0971217901547414,0.6970585649783638,1.3305301546117776,1.905916235715538,1.9721600341719605,1.0599457013300937,1.0969074543654764,0.6446891406486843,0.2383144622317236,1.2394990123436018,1.357677103789662,14.264934649839937,1.1542697864186882,1.047435816723269,0.9131110897750836,0.5131763126689509 +fold1_WT_idx000624,test,O=C([O-])C(=O)CO,MAPKAKIVLVGSGMIGGVMATLIVQKNLGDVVLFDIVKNMPHGKALDTSHTNVMAYSNCKVSGSNTYDDLAGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKKNCPNAFIIVVTNPVDVMVQLLHQHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNAHIVGAHGNKMVLLKRYITVGGIPLQEFINNKLISDAELEAIFDRTVNTALEIVNLHASPYVAPAAAIIEMAESYLKDLKKVLICSTLLEGQYGHSDIFGGTPVVLGANGVEQVIELQLNSEEKAKFDEAIAETKRMKALA,seq_dee04a943621a3e6,glyceraldehyde,2.4543831004660035,1.5673572650778853,2.3782875579877776,2.5409291102846763,2.6334864695118867,0.8939271755132361,3.013750084851391,2.983031105206131,3.151472784213252,2.5120017777158767,2.071998856378784,2.364946082997021,284.6971374542648,2.4543831004660035,1.251941398420024,1.0934971619233218,0.6096074326511496 +fold1_WT_idx000629,test,C[C@H](O)C(=O)[O-],MATLKEKLIAPVAEEEATVPNNKITVVGVGQVGMACAISILGKSLADELALVDVLEDKLKGEMMDLQHGSLFLQTPKIVADKDYSVTANSKIVVVTAGVRQQEGESRLNLVQRNVNVFKFIIPQIVKYSPDCIIIVVSNPVDILTYVTWKLSGLPKHRVIGSGCNLDSARFRYLMAEKLGIHPSSCHGWILGEHGDSSVAVWSGVNVAGVSLQELNPEMGTDNDSENWKEVHKMVVESAYEVIKLKGYTNWAIGLSVADLIESMLKNLSRIHPVSTMVKGMYGIENEVFLSLPCILNARGLTSVINQKLKDDEVAQLKKSADTLWDIQKDLKDL,seq_ba6763e9f8d23bbf,l-erythrulose,3.7742476868158383,0.9638038501613196,2.9537946553333656,4.297258838556853,4.706367036916604,1.7933660086983396,4.72490373146098,3.535243110589829,4.524693585745714,4.126878512674281,3.329842419874768,3.75012896830766,5946.311919711315,3.7742476868158383,0.981735122200138,0.4530066833120726,0.8709700310779442 +fold1_MD_idx000631,test,COc1ccccc1O,MSRQSISLRFPLLLLLLSPSPVFSADPGAPAPVNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPEIWTWLRTTLRPSPSFIHFLLTHGRWLWDFVNATFIRDTLMRLVLTVRSNLIPSPPTYNIAHDYISWESFSNVSYYTRILPSVPRDCPTPMDTKGKKQLPDAEFLSRRFLLRRKFIPDPQSTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDNLERQYQLRLFKDGKLKYQMLNGEVYPPSVEEAPVLMHYPRGIPPQSQMAVGQEVFGLLPGLMLYATIWLREHNRVCDLLKAEHPTWGDEQLFQTARLILIGETIKIVIEEYVQQLSGYFLQLKFDPELLFGAQFQYRNRIAMEFNQLYHWHPLMPDSFRVGPQDYSYEQFLANTSMLVDYGVEALVDAFSRQPAGRIGGGRNIDHHILHVAVDVIKESRVLRLQPFNEYRKRFGMKPYTSFQELTGEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEMGAPFSLKGLLGNPICSPEYWKASTFGGEVGFNLVKTATLKKLVCLNTKTCPYVSFHVPDPRQEDRPGVERPPTEL,seq_b4d78790bd5d5898,d-erythrose,1.927814237808399,0.0437559892321153,2.0785965415383307,1.8785504030412885,1.946963095013664,2.016068118245017,1.850084259963637,1.95482281024722,1.890510398189032,1.680251901193743,1.934142683586446,2.0481521670656093,84.68651042940353,1.927814237808399,0.2091793231467089,0.1789611331539429,0.1083000556434391 +fold1_WT_idx000637,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MTKIFAYAIREDEKPFLKEWEDAHKDVEVEYTDKLLTPETVALAKGADGVVVYQQLDYTAETLQALADNGITKMSLRNVGVDNIDMAKAKELGFQITNVPVYSPNAIAEHAAIQAARILRQDKAMDEKVARHDLRWAPTIGREVRDQVVGVIGTGHIGQVFMQIMEGFGAKVIAYDIFRNPELEKKGYYVDSLDDLYKQADVISLHVPDVPANVHMINDESIAKMKQDVVIVNVSRGPLVDTDAVIRGLDSGKIFGYAMDVYEGEVGIFNEDWEGKEFPDARLADLIARPNVLVTPHTAFYTTHAVRNMVVKAFDNNLELVEGKEAETPVKVG,seq_9e6226e2d4addfd6,d-threose,1.753092410737127,0.5858489839291665,1.7270532357083583,2.028792850506722,1.23405375388967,1.396843598947255,1.0323909221956742,1.8717841355682847,1.7554564214972674,2.391574529670112,1.6967843559212374,2.396190303466684,56.635978828423866,1.753092410737127,0.7654077239806027,0.6346320085229703,0.4278915723489621 +fold1_WT_idx000638,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MKIIAYAVRDDERPFFDTWMKENPDVEVKLVPELLTEDNVDLAKGFDGADVYQQKDYTAEVLNKLADEGVKNISLRNVGVDNLDVPTVKARGLNISNVPAYSPNAIAELSVTQLMQLLRQTPLFNKKLAKQDFRWAPDIAKELNTMTVGVIGTGRIGRAAIDIFKGFGAKVIGYDVYRNAELEKEGMYVDTLDELYAQADVITLHVPALKDNYHMLNADAFSKMKDGAYILNFARGTLIDSEDLIKALDSGKVAGAALDTYEYETKIFNKDLEGQTIDDKVFMNLFNRDNVLITPHTAFYTETAVHNMVHVSMNSNKQFIETGKADTQVKFD,seq_14d85c7f6dddf899,d-threose,1.743500578745741,0.2813887726052719,1.8403924180066729,1.7240953371819936,1.662317875987649,1.5211603741507376,1.8952041475217392,1.716607050060297,2.0338060608369646,1.5526231051470454,1.828151850170871,1.6606475683934403,55.39882821891558,1.743500578745741,0.5304609058217881,0.5088829098848037,0.1497563241818078 +fold1_WT_idx000644,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MTKVFAYAIRKDEEPFLNEWKEAHKDIDVDYTDKLLTPETAKLAKGADGVVVYQQLDYTADTLQALADAGVTKMSLRNVGVDNIDMDKAKELGFQITNVPVYSPNAIAEHAAIQAARVLRQDKRMDEKMAKRDLRWAPTIGREVRDQVVGVVGTGHIGQVFMRIMEGFGAKVIAYDIFKNPELEKKGYYVDSLDDLYKQADVISLHVPDVPANVHMINDKSIAEMKDGVVIVNCSRGRLVDTDAVIRGLDSGKIFGFVMDTYEDEVGVFNKDWEGKEFPDKRLADLIDRPNVLVTPHTAFYTTHAVRNMVVKAFNNNLKLINGEKPDSPVALNKNKF,seq_9b2db7df90abad82,l-threose,1.2052188267446655,0.59369566088938,1.599271820452222,0.9157794123566,1.3031762321039213,1.299692819242026,0.9431075409002346,0.5332407159137679,1.8935416971562995,1.1290638966087267,1.5441451055762614,0.8911690271365986,16.040534170081905,1.2052188267446655,0.7705164896933614,0.6682843354354786,0.3835253680018319 +fold1_MD_idx000646,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MKNVGFIGWRGMVGSVLMQRMVEERDFDAIRPVFFSTSDLGQAAPSFGGTTGTLQDAFDLEALKALDIIVTCQGGDYTNEIYPKLRESGWQGYWIDAASSLRMKDDAIIILDPVNQDVITDGLNNGIRTFVGGNCTVSLMLMSLGGLFANDLVDWVSVATYQAASGGGARHMRELLTQMGHLYGHVADELATPSSAILDIERKVTTLTRSGELPVDNFGVPLAGSLIPWIDKQLDNGQSREEWKGQAETNKILNTSSVIPVDGLCVRVGALRCHSQAFTIKLKKDVSIPTVEELLAAHNPWAKVVPNDREITMRELTPAAVTGTLTTPVGRLRKLNMGPEFLSAFTVGDQLLWGAAEPLRRMLRQLA,seq_9f7bb865f693ae93,l-threose,0.8862612105898441,0.6618631679271839,1.943594531960892,0.2601215044692621,1.0667608216202595,-0.1161513348658579,0.3336608890253626,1.5280938812462048,-0.1518400614366523,1.297873572406283,1.5860551162651424,1.114443185207544,7.695931803272723,0.8862612105898441,0.8135497329156859,0.3956061387897722,0.7108860322717218 +fold1_WT_idx000649,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MDVTAKYELIGLMAYPIRHSLSPEMQNKALEKAGLPFTYMAFEVDNDSFPGAIEGLKALKMRGTGVSMPNKQLACEYVDELTPAAKLVGAINTIVNDDGYLRGYNTDGTGHIRAIKESGFDIKGKTMVLLGAGGASTAIGAQGAIEGLKEIKLFNRRDEFFDKALAFAQRVNENTDCVVTVTDLADQQAFAEALASADILTNGTKVGMKPLENESLVNDISLLHPGLLVTECVYNPHMTKLLQQAQQAGCKTIDGYGMLLWQGAEQFTLWTGKDFPLEYVKQVMGFGA,seq_a5f65f831ba2bad5,d-ribulose,-0.273321585476507,0.7161696428523324,-0.8330114696402481,0.0048494908800257,-0.3515690264837757,-0.3088660821700987,0.5163481713539023,-0.2181703888681231,-0.4565735290423921,-0.5162745434820571,0.1166421418018873,-0.6865906191141903,0.5329401189509319,-0.273321585476507,0.846268067962116,0.7564117955436989,0.3794875998167659 +fold1_MD_idx000655,test,O=P(=O)[O-],MLPKLVITHRVHDEILQLLAPHCELMTNQTDSTLTREEILRRCRDAQAMMAFMPDRVDADFLQACPELRVVGCALKGFDNFDVDACTARGVWLTFVPDLLTVPTAELAIGLAVGLGRHLRAADAFVRSGEFQGWQPQFYGTGLDNATVGILGMGAIGLAMADRLQGWGATLQYHERKALDTQTEQRLGLRQVACSELFASSDFILLALPLNADTQHLVNAELLALVRPGALLVNPCRGSVVDEAAVLAALERGQLGGYAADVFEMEDWARADRPRLIDPALLAHPNTLFTPHIGSAVRAVRLEIERCAAQNIIQVLAGARPINAANRLPKAEPAAC,seq_d5ef3b30f3ca938b,d-xylulose,3.2080554933093595,0.651595049821621,4.319951310909756,3.3247131413676505,3.530521413392767,3.475420756667913,3.943723128482449,3.2458603804506225,2.15484010575258,2.368825962671315,2.1102386958346235,3.6064600375639135,1614.5648496217143,3.2080554933093595,0.8072143766197558,0.3701929078450603,0.7173229822073455 +fold1_WT_idx000655,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MNRWGLIGASTIAREWVIGAIRATGGEVVSMMSTSAERGAAYATENGIGKSVTSVEELVGDPDVDAVYVSTTNELHREQTLAAIRAGKHVLCEKPLAMTLEDAREMVVAAREAGVVLGTNHHLRNAAAHRAMRDAIAEGRIGRPIAARVFHAVYLPPHLQGWRLERPEAGGGVILDITVHDADTLRFVLNDDPAEAVAISHSAGMGKEGVEDGVMGGVRFQSGVIAQFHDAFTTKFAETGFEVHGTEGSLIGRNVMTQKPVGTVTLRNAEGESQLPLDPANLYETALAAFHSAIEGHGQPSATGEDGVWSLATGLAVVKAAATGQAAEIETGL,seq_c0bbb080a3ffc717,d-xylulose,2.4102264271016125,0.2807229928722954,2.513037141658696,2.413815758391068,2.503772772730189,2.378554305931547,2.3872542473504,2.224712253104104,2.4312748190910205,2.3833201627434617,2.3150730693267825,2.5514497406888563,257.17362534347467,2.4102264271016125,0.5298329858288321,0.5217072515210328,0.0924366625461197 +fold1_MD_idx000680,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MDLSAASHRIPLSDGNSIPIIGLGTYSEPKSTPKGACATSVKVAIDTGYRHIDGAYIYQNEHEVGEAIREKIAEGKVRREDIFYCGKLWATNHVPEMVRPTLERTLRVLQLDYVDLYIIEVPMAFKPGDEIYPRDENGKWLYHKSNLCATWEAMEACKDAGLVKSLGVSNFNRRQLELILNKPGLKHKPVSNQVECHPYFTQPKLLKFCQQHDIVITAYSPLGTSRNPIWVNVSSPPLLKDALLNSLGKRYNKTAAQIVLRFNIQRGVVVIPKSFNLERIKENFQIFDFSLTEEEMKDIEALNKNVRFFELLMWRDHPEYPFHDEY,seq_e71bfc541e250692,nadp+,-0.9596470622412788,0.1809076755240953,-1.0415663901423011,-0.7890296867505119,-0.6366469898436243,-1.017270446369019,-1.1202749361009148,-1.0244573242276305,-0.8463707477189738,-1.0979180370374515,-1.109344834673431,-0.9135912295489302,0.1097369632398112,-0.9596470622412788,0.4253324294291411,0.3973818763295876,0.1516420782265649 +fold1_MD_idx000684,test,C/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MNKISQRLLFLFLHFYTIVCFIQNNTQKTFHNVLHNEQIRGKEKAFYRKEKRENIFIGNKMKHLNNMNNTHNNNHYMEKEEQDASNIYKIKEENKNEDICFIAGIGDTNGYGWGIAKELSKRNVKIIFGIWPPVYNIFMKNYKNGKFDNDMIIDKDKKMNILDMLPFDASFDTANDIDEETKNNKRYNMLQNYTIEDVANLIHQKYGKINMLVHSLADAKEVQKDLLNTSRKGYLDALSKSSYSLISLCKYFVNIMKPQSSIISLTYHASQKVVPGYGGGMSSAKAALESDTRVLAYHLGRNYNIRINTISAGPLKSRAATAINKLNNTYENNTNQNKNRNSHDVHNIMNNSGEKEEKKNSASQNYTFIDYAIEYSEKYAPLRQKLLSTDIGSVASFLLSRESRAITGQTIYVDNGLNIMFLPDDIYRNENE,seq_b0104d733b792b98,xylitol,0.619269717592992,0.1513948186725293,0.7097754400112994,0.6025644485889508,0.7926088445886503,0.620835588692661,0.7734331907522332,0.7858371566223827,0.0844326756967718,0.7225814299426758,0.5796072174641176,0.521021183570176,4.161689910508155,0.619269717592992,0.3890948710437202,0.3340610695926809,0.1994944120899713 +fold1_MD_idx000687,test,C/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MNKISQRLLFLFLHFYTIVCFIQNNTQKTFHNVLHNEQIRGKEKAFYRKEKRENIFIGNKMKHLNNMNNTHNNNHYMEKEEQDASNIYKIKEENKNEDICFIAGIGDTNGYGWGIAKELSKRNVKIIFGIWPPVYNIFMKNYKNGKFDNDMIIDKDKKMNILDMLPFDASFDTANDIDEETKNNKRYNMLQNYTIEDVANLIHQKYGKINMLVHSLANAKEVQKDLLNTSRKGYLDALSKSSYSLISLCKYFVNIMKPQSSIISLTYHASQKVVPGYGGGMSSAKAALESDTRVLAYHLGRNYNIRINTISAGPLKSRAATAINKLNNTYENNTNQNKNRNSHDVHNIMNNSGEKEEKKNSASQNYTIIDYAIEYSEKYAPLRQKLLSTDIGSVASFLLSRESRAITGQTIYVDNGLNIMFLPDDIYRNENE,seq_f547fadbdbec68db,nad+,0.6202883153036634,0.1429838983839587,0.7044082814167429,0.577190597460117,0.705010627514601,0.5552869809297374,0.8152261635429668,0.8143954356532068,0.0811412925113991,0.7255056368709971,0.5330028606909769,0.6917152764458896,4.171462226473526,0.6202883153036634,0.3781321176308073,0.3192731214877877,0.2026044725059223 +fold1_WT_idx000690,test,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAHVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY,seq_d446e9e7dd34dcb0,nadp+,-3.448371223531791,4.170255742501087,-3.438935984742211,-4.346081491252416,-2.857188755875351,-3.276008091158917,-4.049454992939968,-3.641179859746889,-3.805340642036734,-2.323424727971956,-2.9414807082721985,-3.804616981321273,0.0003561465785282,-3.448371223531791,2.0421204035269533,1.9581144305421672,0.57969269393672 +fold1_WT_idx000692,test,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEATKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAVEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY,seq_66391f85e632a78f,l-erythrulose,-3.0326654593628035,4.1411190813662095,-3.3058257770433865,-3.896896652159592,-2.6896006305048563,-3.167806293242969,-1.6309956017387963,-3.373448071585062,-3.3577916978652835,-2.064218928151557,-3.1231764381676985,-3.716894503168831,0.0009275440431197,-3.0326654593628035,2.034973975599248,1.9197123123819384,0.6751471832536965 +fold1_MD_idx000693,test,O=C([O-])/C=C/C(=O)[O-],ADNLAEFHVQNQECDSCHTPDGELSNDSLTYENTQCVSCHGTLEEVAETTKHEHYNAHASHFPGEVACTSCHSAHEKSMVYCDSCHSFDFNMPYAKKWQRDEPTIAELAKDKSERQAALASAPHDTVDVVVVGSGGAGFSAAISATDSGAKVILIEKEPVIGGNAKLAAGGMNAAWTDQQKAKKITDSPELMFEDTMKGGQNINDPALVKVLSSHSKDSVDWMTAMGADLTDVGMMGGASVNRAHRPTGGAGVGAHVVQVLYDNAVKRNIDLRMNTRGIEVLKDDKGTVKGILVKGMYKGYYWVKADAVILATGGFAKNNERVAKLDPSLKGFISTNQPGAVGDGLDVAENAGGALKDMQYIQAHPTLSVKGGVMVTEAVRGNGAILVNREGKRFVNEITTRDKASAAILAQTGKSAYLIFDDSVRKSLSKIDKYIGLGVAPTADSLVKLGKMEGIDGKALTETVARYNSLVSSGKDTDFERPNLPRALNEGNYYAIEVTPGVHYTMGGVMIDTKAEVMNAKKQVIPGLYGAGEVTGGVHGANRLGGNAISDIITFGRLAGEEAAKYSKKN,seq_f18d535562c2a12b,d-erythrose,2.043388970771031,0.7902140349163744,1.5135295628666912,1.8498888238303384,1.8713344832738104,2.9655870627535723,2.7689948227812464,2.370451613357712,1.785317272410669,1.6648201049747218,1.464320485027412,2.179645476434134,110.5067917959632,2.043388970771031,0.8889398376247823,0.7420660094506202,0.4894405709934623 +fold1_WT_idx000696,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MNSPQNVSTKKVTVTGAAGQISYSLLWRIANGEVFGTDTPVELKLLEIPQALGGAEGVAMELLDSAFPLLRNITITADANEAFDGANAAFLVGAKPRGKGEERADLLANNGKIFGPQGKAINDNAADDIRVLVVGNPANTNALIASAAAPDVPASRFNAMMRLDHNRAISQLATKLGRGSAEFNNIVVWGNHSATQFPDITYATVGGEKVTDLVDHDWYVEEFIPRVANRGAEIIEVRGKSSAASAASSAIDHMRDWVQGTEAWSSAAIPSTGAYGIPEGIFVGLPTVSRNGEWEIVEGLEISDFQRARIDANAQELQAEREAVRDLL,seq_76d71add26187636,l-ribulose,1.7716560231278138,0.6904314959684217,2.121017620202253,1.8956163039270268,2.6581772638954466,1.1879540997416818,2.0020078560098087,1.7476894514007602,2.375102197661487,1.6056551723459884,1.7743500231990696,0.3489902428946138,59.10932815547599,1.7716560231278138,0.8309220757498393,0.5631112080118954,0.6110133086765014 +fold1_WT_idx000697,test,O=C([O-])C[C@H](O)C(=O)[O-],MNSPQNVSTKKVTVTGAAGQISYSLLWRIANGEVFGTDTPVELKLLEIPQALGGAEGVAMELLDSAFPLLRNITITADANEAFDGANAAFLVGAKPRGKGEERADLLANNGKIFGPQGKAINDNAADDIRVLVVGNPANTNALIASAAAPDVPASRFNAMMRLDHNRAISQLATKLGRGSAEFNNIVVWGNHSATQFPDITYATVGGEKVTDLVDHDWYVEEFIPRVANRGAEIIEVRGKSSAASAASSAIDHMRDWVQGTEAWSSAAIPSTGAYGIPEGIFVGLPTVSRNGEWEIVEGLEISDFQRARIDANAQELQAEREAVRDLL,seq_76d71add26187636,"1,4-dibromo-2,3-butanedione",1.890803196824513,0.3832369278778276,2.366097117282348,2.0433456316895624,2.175763508129409,1.231216523500061,2.5231213477611387,2.1739401337620974,1.8059737776558409,1.1177458818077577,2.0073388365415217,1.463489210115396,77.76840589362516,1.890803196824513,0.6190613280425676,0.4226055613207339,0.4523731506385132 +fold1_WT_idx000703,test,O=C([O-])C[C@H](O)C(=O)[O-],MFATRQAFNLFQKRAFSASARQSSKVAILGAAGGIGQPLSLLMKLNPRVTELALYDIRGGPGVAADLSHINTNSTVTGYQPTPEGLRDALKGSEIVLIPAGVPRKRGMTRDDLFNTNASIVRDLAKAAADACPNANILVISNPVNSTVPIVAEVFKSKGVYNPKRLFGVTTLDVVRASRFISEVKNTDPANEEVTVVGGHSGVTIVPLISQSNHPDIEGETRDKLVNRIQFGGDEGVKAKDGAGSAALSMAFAGARSPSLCSSGQGVKGVVKPSFVDSPLYKDQGIDFFASRVELGPNGAEKVLPVGKVSPYEEKLLEAAFADLKKNIQKGIDFVKNNP,seq_956eb5c4513a75d1,retinol,3.463470210086411,0.78648946824873,3.516658675921289,4.104602771821898,3.14066700602578,2.283888921846694,4.264587088916077,4.000016492642682,3.598442083710471,2.9578593290716126,3.5242797899926144,3.2436999409149907,2907.16853883564,3.463470210086411,0.8868424145521739,0.6855562756618823,0.562585159019805 +fold1_WT_idx000723,test,OC1OC[C@H](O)[C@H](O)[C@H]1O,MSDQVSLGVVGIGKIARDQHLPAIDAEPGFKLTACASRHAEVTGVRNYRDLRALLAAERELDAVSLCAPPQVRYAQARAALEAGKHVMLEKPPGATLGEVAVLEALARERGLTLFATWHSRCASAVEPAREWLATRAIRAVQVRWKEDVRRWHPGQQWIWEPGGLGVFDPGINALSIVTRILPRELVLREATLIVPSDVQTPIAAELDCADTDGVPVRAEFDWRHGPVEQWEIAVDTADGVLAISRGGAQLSIAGEPVELGPEREYPALYAHFHALIARGESDVDVRPLRLVADAFLFGRRVQTDAFGR,seq_2c923696c9813207,nadh,3.1605307168881844,0.2477873403303476,3.03853039196776,2.897350909782014,3.2893088663700034,3.515403309572944,2.652806102092562,3.4344312849773764,2.8932215879589607,2.617739986307748,3.670652602018732,3.5958621278337426,1447.207207906716,3.1605307168881844,0.4977824226811826,0.3320523777967412,0.3708484309389455 +fold1_WT_idx000725,test,OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@H]1O,MSDQVSLGVVGIGKIARDQHLPAIDAEPGFKLTACASRHAEVTGVRNYRDLRALLAAERELDAVSLCAPPQVRYAQARAALEAGKHVMLEKPPGATLGEVAVLEALARERGLTLFATWHSRCASAVEPAREWLATRAIRAVQVRWKEDVRRWHPGQQWIWEPGGLGVFDPGINALSIVTRILPRELVLREATLIVPSDVQTPIAAELDCADTDGVPVRAEFDWRHGPVEQWEIAVDTADGVLAISRGGAQLSIAGEPVELGPEREYPALYAHFHALIARGESDVDVRPLRLVADAFLFGRRVQTDAFGR,seq_2c923696c9813207,nad+,1.964468908711255,0.3987376952929833,2.4219927465331352,1.9195134187463505,2.3526414638279656,2.3664521844558224,1.6731998394566,1.9161345120000093,1.1694813570719682,1.2208899865381873,2.125138885879353,2.479244692603156,92.14439198919597,1.964468908711255,0.6314568039802749,0.4359887330581258,0.456783887565393 +fold1_MD_idx000726,test,CSCC[C@H](N)C(=O)O,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTATDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGVIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,seq_deb8d40e06a85bef,nad+,1.0565646472105896,0.3182921713891438,1.1384828987831612,1.0987190677542829,1.0502901804076985,1.3507731856253176,0.6757900910165571,0.6889920753320196,0.9771903002616074,0.8119512531868956,1.4265296016559037,1.3469278180824515,11.39107331879295,1.0565646472105896,0.564173884001328,0.5020374875964466,0.2573917878196419 +fold1_MD_idx000737,test,N[C@@H](Cc1ccccc1)C(=O)O,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFILGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,seq_73815d95de62bee0,quercetin,1.2255758108859602,0.494590577100124,0.8740504256294194,0.7522099704497909,1.0829385945763244,1.1714200785413629,0.9720777401221904,1.2514544821254083,1.6060049682140862,1.725520926910563,1.3975569159691474,1.42252400632131,16.810313426373412,1.2255758108859602,0.7032713395981127,0.6361614342545537,0.299815287581059 +fold1_MD_idx000738,test,N[C@@H](Cc1ccc(O)cc1)C(=O)O,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFIAGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,seq_d62dc4a35feeb660,nad+,0.9536872142759456,0.6581000076192127,0.7513216808999054,0.646950306873374,0.8430236589388618,1.0197359104069683,0.7809153363058732,0.9585800374399543,1.172886968450264,1.0100529482374216,1.1565284668001938,1.1968768284066365,8.988499824422929,0.9536872142759456,0.8112336331903484,0.7904407904525586,0.1824920940971067 +fold1_MD_idx000743,test,CC(C)C[C@H](N)C(=O)O,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFIVGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,seq_3191dc3f91aa65f0,d-mannitol,1.2351524667394376,0.1652031926348809,1.5663677355405117,1.1088452453825532,1.0334452267841097,1.6214443730153958,1.1171098192472084,0.8520256809662959,1.3117618458712594,1.0768809571390654,1.0268863677724185,1.636757415675557,17.185115950804157,1.2351524667394376,0.4064519561213611,0.3066214668080716,0.2668079247836307 +fold1_MD_idx000748,test,CSCC[C@H](N)C(=O)O,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFIAGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,seq_d62dc4a35feeb660,d-allitol,0.9308811465354102,0.3130078188289004,1.0102494753071516,1.0782003748206643,0.8111881571397023,1.2371549473824723,0.6732876133830044,0.6708983693564544,0.8568352871263708,0.7617166329407576,0.9437116337396148,1.2655689741579106,8.528666778689917,0.9308811465354102,0.5594710169695124,0.5209338144900088,0.2040484740197523 +fold1_WT_idx000751,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MGSTPTDLPGEDVADNRSGVGGGISDVYGEDSATLDQLVTPWVTSVASGYTLMRDPRYNKGLAFTDKERDAHYLTGLLPPVILSQDVQERKVMHNLRQYTVPLQRYMALMDLQERNERLFYKLLIDNVEELLPVVYTPTVGEACQKYGSIFRKPQGLYISLNEKGKILEVLKNWPQRGIQVIVVTDGERILGLGDLGCQGMGIPVGKLSLYTALGGIRPSACLPITIDVGTNNEKLLNDEFYIGLKQRRATGQEYAEFLHEFMCAVKQNYGEKVLVQFEDFANHNAFDLLSKYSDSHLVFNDDIQGTASVVLAGLIAAQKVLGKKLADHTFLFLGAGEAGTGIAELIALKISKETGAPITETRKKIWLVDSKGLIVSSRKESLQHFKQPWAHEHKPVKDLIGAVNAIKPTVLIGTSGVGQTFTKEVVEAMATNNEKPLILALSNPTSQAECTAEQAYTWTKGRAIFGSGSPFDPVVYDGKTYLPGQANNCYIFPGLGLGLIMSGAIRVRDDMLLAASEALAAQVTEEHYANGLIYPPFSNIREISANIAACVAAKTYDLGLASNLPRAKDLVKFAESSMYSPVYRNYR,seq_73f040dfc56d9d45,d-altritol,2.067506033293654,0.1806298536199513,1.997007276920752,2.312097069336672,2.024228994095179,1.8292227208310377,2.1965570175850737,2.21389404259263,2.04980128997972,1.8871953438587603,2.0480417680284786,2.117014809708236,116.81699581666192,2.067506033293654,0.42500571010276,0.4011374904542162,0.140422816422563 +fold1_MD_idx000755,test,CCC(C)C(=O)C(=O)[O-],MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFILGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,seq_73815d95de62bee0,d-mannitol,0.6826158182547527,0.2632570539223207,0.6261034627477439,0.5677510819510807,0.5700594910069748,0.6923162798527553,0.5463101219260815,0.4935906530818244,1.2734349055534675,0.3565607325426062,0.7836753246664627,0.9163561292185294,4.815216497403771,0.6826158182547527,0.5130858153587182,0.4504312970845011,0.2457004284267623 +fold1_WT_idx000766,test,O=C(CO)[C@H](O)[C@H](O)CO,MNKNKNIGIILAGGVGSRMGLGYPKQFSKIAGKTALEHTLAIFQEHKEIDEIIIVSERTSYRRIEDIVSKLDFSKVNRIIFGGKERSDSTLSAITALQDEPENTKLIIHDAVRPLLATEIISECIAKLDKYNAVDVAIPAVDTIVHVNNDTQEIIKIPKRAEYYQGQTPQAFKLGTLKKAYDIYTQGGIEGTCDCSIVLKTLPEERVGIVSGSETNIKLTRPVDLFIADKLFQSRSHFSLRNITSIDRLYDMKDQVLVVIGGSYGIGAHIIDIAKKFGIKTYSLSRSNGVDVGDVKSIEKAFAEIYAKEHKIDHIVNTAAVLNHKTLVSMSYEEILTSINVNYTGMINAVITAYPYLKQTHGSFLGFTSSSYTRGRPFYAIYSSAKAAVVNLTQAISEEWLPDNIKINCVNPERTKTPMRTKAFGIEPEGTLLDAKTVAFASLVVLASRETGNIIDVVLKDEEYITNILADLYK,seq_b37c7f4a7f658702,1-(4-hydroxyphenyl)-2-aminoethanol,0.6230002925154252,0.2240033938863829,0.7689801187798646,0.180632457209853,0.7074401771355627,0.7260076541141655,0.698245105981038,0.633545377300916,0.6611734325529985,0.4913756605084752,0.5260623914940691,0.8365405500773099,4.197592667162645,0.6230002925154252,0.4732899680812841,0.4388328047701739,0.1772827215041706 +fold1_MD_idx000771,test,N[C@@H](Cc1ccc(O)cc1)C(=O)O,MSLVEKTSIIKDFTLFEKMSEHEQVVFCNDPATGLRAIIAIHDTTLGPALGGCRMQPYNSVEEALEDALRLSKGMTYKCAASDVDFGGGKAVIIGDPQKDKSPELFRAFGQFVDSLGGRFYTGTDMGTNMEDFIHAMKETNCINGVPEAYGGGGDSSIPTAMGVLYGIKATNKMLFGKDDLGGVTYAIQGLGKVGYKVAEGLLEEGAHLFVTDINEQTLEAIQEKAKTTSGSVTVVASDEIYSQEADVFVPCAFGGVVNDETMKQFKVKAIAGSANNQLLTEDHGRHLADKGILYAPDYIVNSGGLIQVADELYEVNKERVLAKTKHIYDAILEVYQQAELDQITTMEAANRMCEQRMAARGRRNSFFTSSVKPKWDIRN,seq_5f80aaa75e5afd79,prostaglandin e2,1.4329354585425766,0.3077692464953139,1.460394307378538,1.6470152764796484,1.417370062083374,1.140391981592137,1.6399268128978304,1.6748470726574625,1.1088856131385851,1.374452933691804,1.4860019110632423,1.3800686144431449,27.09788894282724,1.4329354585425766,0.5547695435902316,0.5224823663267176,0.1864977838285152 +fold1_WT_idx000776,test,O=C(O)CC(C(=O)O)C(O)C(=O)O,MALKVATVAGSAAKAVLGPALLCRPWEVLGAHEVPSRNIFSEQTIPPSAKYGGRHTVTMIPGDGIGPELMLHVKSVFRHACVPVDFEEVHVSSNADEEDIRNAIMAIRRNRVALKGNIETNHNLPPSHKSRNNILRTSLDLYANVIHCKSLPGVVTRHKDIDILIVRENTEGEYSSLEHESVAGVVESLKIITKAKSLRIAEYAFKLAQESGRKKVTAVHKANIMKLGDGLFLQCCREVAARYPQITFENMIVDNTTMQLVSRPQQFDVMVMPNLYGNIVNNVCAGLVGGPGLVAGANYGHVYAVFETATRNTGKSIANKNIANPTATLLASCMMLDHLKLHSYATSIRKAVLASMDNENMHTPDIGGQGTTSEAIQDVIRHIRVINGRAVEA,seq_090df17f30f342b7,nad+,1.56634787490292,0.930529062222889,2.0063392776918256,1.7031776536742047,1.5082080806305154,0.362097095066819,3.391543745516929,2.4228784252949804,0.7030418198211235,0.7564425924529702,1.5992753512322384,1.2104747076475928,36.842396733899335,1.56634787490292,0.9646393430826306,0.4522628916809236,0.8520489064785531 +fold1_MD_idx000783,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MDQTCSLESFLNHVQKRDPHQTEFAQAVREVMTTLWPFLEQNPRYRHMSLLERLVEPERVIQFRVVWLDDKNQVQVNRAWRVQFNSAIGPYKGGMRFHPSVNLSILKFLGFEQTFKNALTTLPMGGGKGGSDFDPKGKSEGEVMRFCQALMTELYRHLGPDTDVPAGDIGVGGREVGFMAGMMRKLSNNSSCVFTGKGLSFGGSLIRPEATGYGLVYFTEAMLKRHGLGFEGMRVAVSGSGNVAQYAIEKAMAFGARVVTASDSSGTVVDESGFTPEKLARLCEIQASRDGRVADYAREFGLTYLEGQQPWSVPVDIALPCATQNELDVDAARVLIANGVKAVAEGANMPTTIEATDLFLEAGVLFAPGKAANAGGVATSGLEMAQNAARLSWKAEKVDARLHHIMLDIHHACVEYGGDNKHTNYVQGANIAGFVKVADAMLAQGVI,seq_56c6040b7bba430e,nadph,1.8062060681704089,0.7409807410461067,1.8844500878021124,1.6931672955763295,1.4019758612121327,1.88544626505968,1.6145332938324266,2.3300789838548184,1.8364648976668068,2.357969261684734,1.5864929827164644,1.471481752298581,64.00384549695893,1.8062060681704089,0.8608023821099164,0.8027685058893071,0.310714446072847 +fold1_WT_idx000784,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MGKHIRILKNQYLQFMSKRCIQSKAAFNICGKINVENPIVELDGDEMTRIIWKDIKEKLILPYVNLKIKYFDLSIENRDKTNDQVTIEAAEEIKKTSVGIKCATITPDAARVKEFNLKEMWKSPNGTIRNILDGTVFRTPILIKNIPKLVPNWKKPIVIGRHAYADQYKQKSLKIEKSGKFEIVFTPDDNSQVLRETVFHFKSPGVCLGMYNTEESIRNFALSCFQYALDLKMPVYMSTKSTILKIYDGLFKDIFDEIYEKQFKKSFEQHNLWYEHKLIDDMVAQVLKSEGGFLWACKNYDGDIQSDAVAQGYGSLGLMSSVLLCPDGVTCVSEAAHGTVTRHYRAYQKGEKTSTNPIASIFAWTKGLEHRAKLDKNDNLKQFCYALEKACIETVEDGLMSKDLAGCIKGIKNVTEKDYIFTQDLINAINEKLKLKILQNQSKNDPQATSYKLKNDNWNFYAPQEHST,seq_76db4f847c9862ac,nadph,1.038334343250718,0.2620611749166777,1.8317422058838244,0.6127045504201025,0.8881940093000844,1.0021420522340334,0.9677255191621196,1.160563564039642,0.4288244114682961,1.640318878667532,0.9741504136665358,0.8769778276650091,10.92280909440558,1.038334343250718,0.5119191097396909,0.3165650268287363,0.4023030682279209 +fold1_WT_idx000789,test,O=C(O)CCC(=O)C(=O)O,MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGRHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL,seq_44507388c11bef43,nadph,1.6059600775785825,0.7942408511347994,1.5043800188826588,1.891180848557768,1.6786829916340875,1.6084721877767714,1.898996006342104,1.1476800585681182,1.299495518260127,1.2069198835166348,2.12836412910104,1.6954291331465152,40.36082896620957,1.6059600775785825,0.8912019137854224,0.8375851743543408,0.3044534887903372 +fold1_MD_idx000795,test,CC(C)[C@H](N)C(=O)O,MTDVTGAPADVLHTLFHSDQGGHEQVVLCQDRASGLKAVIALHSTALGPALGGTRFYPYANEAEAVADALNLARGMSYKNAMAGLEHGGGKAVIIGDPEQIKSEELLLAYGRFVASLGGRYVTACDVGTYVADMDVVARECRWTTGRSPENGGAGDSSVLTSFGVYQGMRAAAQHLWGDPTLRDRTVGIAGVGKVGHHLVEHLLAEGAHVVVTDVRKDVVRSLTERHPSVVAVADTDALIRVENLDIYAPSALGGALNDETVPVLTAKVVCGAANNQLAHPGVEKDLADRGILYAPDYVVNAGGVIQVADELHGFDFDRCKAKAAKIYDTTLAIFARAKEDGIPPAAAADRIAEQRMAEARARR,seq_661ac7a557dea01a,nadp+,0.6930495495114376,0.289200415612216,1.219610227970152,0.4687671809365237,0.1892674521681239,0.4237478957442395,0.3842983414337874,0.5915846675947583,0.8642285788603742,0.6454680257473593,1.2380088242595224,0.9055143003995352,4.932300743339448,0.6930495495114376,0.537773572809427,0.4193811000863152,0.3366302251768371 +fold1_MD_idx000798,test,O=O,MKRHYEAVVIGGGIIGSAIAYYLAKENKNTALFESGTMGGRTTSAAAGMLGAHAECEERDAFFDFAMHSQRLYKGLGEELYALSGVDIRQHNGGMFKLAFSEEDVLQLRQMDDLDSVSWYSKEEVLEKEPYASGDIFGASFIQDDVHVEPYFVCKAYVKAAKMLGAEIFEHTPVLHVERDGEALFIKTPSGDVWANHVVVASGVWSGMFFKQLGLNNAFLPVKGECLSVWNDDIPLTKTLYHDFCYIVPRKSGRLVVGATMKPGDWSETPDLGGLESVMKKAKTMLPAIQNMKVDRFWAGLRPGTKDGKPYIGRHPEDSRILFAAGHFRNGILLAPATGALISDLIMNKEVNQDWLHAFRIDRKEAVQI,seq_1af8885998b3af7f,nadph,0.405023657105841,0.1870065686571899,0.1769423445291139,0.3783636472485763,0.5268743714392352,0.4983922652575664,0.0177732397843413,0.3037191285473614,0.6990620588558045,1.2409177394293225,0.5700626239526232,-0.3618708479855351,2.5411111224530325,0.405023657105841,0.4324425611074722,0.1526435447116642,0.404606619959496 +fold1_WT_idx000803,test,O=C(O)CC(C(=O)O)C(O)C(=O)O,MSMLSRRLFSTSRLAAFSKIKVKQPVVELDGDEMTRIIWDKIKKKLILPYLDVDLKYYDLSVESRDATSDKITQDAAEAIKKYGVGIKCATITPDEARVKEFNLHKMWKSPNGTIRNILGGTVFREPIVIPRIPRLVPRWEKPIIIGRHAHGDQYKATDTLIPGPGSLELVYKPSDPTTAQPQTLKVYDYKGSGVAMAMYNTDESIEGFAHSSFKLAIDKKLNLFLSTKNTILKKYDGRFKDIFQEVYEAQYKSKFEQLGIHYEHRLIDDMVAQMIKSKGGFIMALKNYDGDVQSDIVAQGFGSLGLMTSILVTPDGKTFESEAAHGTVTRHYRKYQKGEETSTNSIASIFAWSRGLLKRGELDNTPALCKFANILESATLNTVQQDGIMTKDLALACGNNERSAYVTTEEFLDAVEKRLQKEIKSIE,seq_b7e955b362d0ef1e,20alpha-hydroxy-4-pregnen-3-one,1.730703047767615,0.461071633015651,1.3226902565026792,1.6733623547959438,1.9593346498151425,2.283864455033059,2.3720654284716587,1.4577092237700555,1.6251737718399788,1.3292527333206547,1.471251704575263,1.812325899551716,53.790186216134245,1.730703047767615,0.6790225570742484,0.5788390606653373,0.3549886968112096 +fold1_MD_idx000813,test,CSCC[C@@H](N)C(=O)O,MRVVVIGAGVIGLSTALCIHERYHSVLQPLDVKVYADRFTPFTTTDVAAGLWQPYTSEPSNPQEANWNQQTFNYLLSHIGSPNAANMGLTPVSGYNLFREAVPDPYWKDMVLGFRKLTPRELDMFPDYRYGWFNTSLILEGRKYLQWLTERLTERGVKFFLRKVESFEEVARGGADVIINCTGVWAGVLQPDPLLQPGRGQIIKVDAPWLKNFIITHDLERGIFNSPYIIPGLQAVTLGGTFQVGNWNEINNIQDHNTIWEGCCRLEPTLKDAKIVGEYTGFRPVRPQVRLEREQLRFGSSNTEVIHNYGHGGYGLTIHWGCALEVAKLFGKVLEERNLLTMPPSHL,seq_e0894cd72da164e7,sepiapterin,1.2771006947031065,0.3195831808495442,1.5821320218326207,1.6155619940495818,0.9582486414113788,1.2470584372232332,1.117699111404865,1.27009466333477,1.3010721607253108,1.2796609885486183,0.985228932177946,1.414249996322738,18.92782424751586,1.2771006947031065,0.565316885339138,0.5249404047576507,0.2098112301627776 +fold1_MD_idx000821,test,C[C@@H](N)C(=O)O,MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTRDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL,seq_d20e07b867aecbab,nadph,3.2557944438625674,1.0130795837176354,3.09188574932003,3.235976185576712,3.567320893519124,3.406545084949733,3.0236486017625515,3.5728909725060283,3.3280014413366708,3.0159399641302578,2.9451590636235423,3.370576481901024,1802.164555561761,3.2557944438625674,1.006518546136948,0.982695647233566,0.2176897990853913 +fold1_WT_idx000822,test,O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MAQADIALIGLAVMGQNLILNMNDHGFVVCAFNRTVSKVDDFLANEAKGTKVLGAHSLEEMVSKLKKPRRIILLVKAGQAVDNFIEKLVPLLDIGDIIIDGGNSEYRDTMRRCRDLKDKGILFVGSGVSGGEDGARYGPSLMPGGNKEAWPHIKAIFQGIAAKVGTGEPCCDWVGDDGAGHFVKMVHNGIEYGDMQLICEAYHLMKDVLGLGHKEMAKAFEEWNKTELDSFLIEITASILKFQDADGKHLLPKIRDSAGQKGTGKWTAISALEYGVPVTLIGEAVFARCLSSLKDERIQASKKLKGPQNIPFEGDKKSFLEDIRKALYASKIISYAQGFMLLRQAATEFGWTLNYGGIALMWRGGCIIRSVFLGKIKDAFDRNPGLQNLLLDDFFKSAVENCQDSWRRAISTGVQAGIPMPCFTTALSFYDGYRHAMLPANLIQAQRDYFGAHTYELLAKPGQFIHTNWTGHGGSVSSSSYNA,seq_34cf0b2e9f223357,l-glyceraldehyde,0.9535668010018316,0.3982755448235924,1.357928012952654,0.544163357946851,0.8837650187393062,1.1954631239798124,0.92063278340524,0.6151486209954977,1.013069017607788,0.9503232368858808,1.115598682697187,0.9395761548080998,8.986008002152202,0.9535668010018316,0.631090757992535,0.5867399374521319,0.2324043687675874 +fold1_WT_idx000823,test,O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MAQADIALIGLAVMGQNLILNMNDHGFVVCAFNRTVSKVDDFLANEAKGTKVVGAQSLKEMVSKLKKPRRIILLVKAGQAVDDFIEKLVPLLDTGDIIIDGGNSEYRDTTRRCRDLKAKGILFVGSGVSGGEEGARYGPSLMPGGNKEAWPHIKTIFQGIAAKVGTGEPCCDWVGDEGAGHFVKMVHNGIEYGDMQLICEAYHLMKDVLGMAQDEMAQAFEDWNKTELDSFLIEITANILKFQDTDGKHLLPKIRDSAGQKGTGKWTAISALEYGVPVTLIGEAVFARCLSSLKDERIQASKKLKGPQKFQFDGDKKSFLEDIRKALYASKIISYAQGFMLLRQAATEFGWTLNYGGIALMWRGGCIIRSVFLGKIKDAFDRNPELQNLLLDDFFKSAVENCQDSWRRAVSTGVQAGIPMPCFTTALSFYDGYRHEMLPASLIQAQRDYFGAHTYELLAKPGQFIHTNWTGHGGTVSSSSYNA,seq_4a06ce8022e67569,nadph,1.084868528879115,0.3933095644019788,1.3835010796412828,1.0350007094338434,1.1195906024753792,1.1949015061753825,1.128005483137209,0.578633766494824,1.1667519397960977,1.0356849721145451,1.174052026397064,1.0325632031255207,12.158178883537126,1.084868528879115,0.627143974221214,0.5958327513406138,0.1956857093194419 +fold1_MD_idx000824,test,C[C@@H](N)C(=O)O,MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTFGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL,seq_eda42b06cdea5f27,dimethylglyoxal,3.238087711376793,1.0221490856706603,3.0520273207378263,3.152336880460631,3.5580630888576894,3.432410286387742,3.031435811682533,3.5730694012200934,3.308012253514588,3.012272726925681,2.914154637819215,3.3470947061619323,1730.165753239637,3.238087711376793,1.0110138899494212,0.9854825684585312,0.2257724361719932 +fold1_WT_idx000825,test,O=C(O)C[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MAQADIALIGLAVMGQNLILNMNDHGFVVCAFNRTVSKVDDFLANEAKGTKVLGAHSLEEMVSKLKKPRRIILLVKAGQAVDNFIEKLVPLLDIGDIIIDGGNSEYRDTMRRCRDLKDKGILFVGSGVSGGEDGARYGPSLMPGGNKEAWPHIKAIFQGIAAKVGTGEPCCDWVGDDGAGHFVKMVHNGIEYGDMQLICEAYHLMKDVLGLGHKEMAKAFEEWNKTELDSFLIEITASILKFQDADGKHLLPKIRDSAGQKGTGKWTAISALEYGVPVTLIGEAVFARCLSSLKDERIQASKKLKGPQNIPFEGDKKSFLEDIRKALYASKIISYAQGFMLLRQAATEFGWTLNYGGIALMWRGGCIIRSVFLGKIKDAFDRNPGLQNLLLDDFFKSAVENCQDSWRRAISTGVQAGIPMPCFTTALSFYDGYRHAMLPANLIQAQRDYFGAHTYELLAKPGQFIHTNWTGHGGSVSSSSYNA,seq_34cf0b2e9f223357,nadp+,0.8809259626629174,0.4530963893986873,1.219714137334154,0.5543721608004333,0.6576513302988116,1.1934873044555985,0.934640829879644,0.4899519107638582,0.820080588231066,0.9047190792271226,1.152094142772419,0.8825481428660691,7.601966696410379,0.8809259626629174,0.6731243491352005,0.6267737905944868,0.2454608009897014 +fold1_WT_idx000827,test,O=C(O)C[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MSMDVGVVGLGVMGANLALNIAEKGFKVAVFNRTYSKSEEFMKANASAPFAGNLKAFETMEAFAASLKKPRKALILVQAGAATDSTTEQLKKVFEKGDILVDTGNAHFKDQGRRAQQLEAAGLRFLGMGISGGEEGARKGPAFFPGGTLSVWEEIRPIVEAAAAKADDGRPCVTMNGSGGAGSCVKMYHNSGEYAILQIWGEVFDILRAMGLNNDEVAAVLEDWKSKNFLKSYMLDISIAAARAKDKDGSYLTEHVMDRIGSKGTGLWSAQEALEIGVPAPSLNMAVVSRQFTMYKTERQANASNAPGITQSPGYTLKNKSPSGPEIKQLYDSVCIAIISCYAQMFQCLREMDKVHNFGLNLPATIATFRAGCILQGYLLKPMTEAFEKNPNISNLMCAFQTEIRAGLQNYRDMVALITSKLEVSIPVLSASLNYVTAMFTPTLKYGQLVSLQRDVFGRHGYERVDKDGRESFQWPELQ,seq_974a7fee076eaab2,nad+,1.1509928579856232,0.541292087856007,1.13233847129205,1.0528885236916246,1.0311589099679657,1.5654772330369542,1.2642659422793452,1.1779769608135378,0.9438082235728612,1.2176024325086068,1.2571999563393212,0.8672119263539693,14.15770497284127,1.1509928579856232,0.7357255519934094,0.7116219609642842,0.1867786725762707 +fold1_MD_idx000827,test,NCCc1c[nH]c2ccc(O)cc12,MTDLEKPNLAGHMFDVGLIGGGISGLAAAKLLSEYKINVLVLEARDRVGGRTYTVRNEHVKWVDVGGAYVGPTQNRILRLSKELGIETYKVNVNERLVQYVKGKTYPFRGAFPPVWNPLAYLDYNNLWRTMDEMGKEIPVDAPWQARHAQEWDKMTMKDLIDKICWTKTAREFAYLFVNINVTSEPHEVSALWFLWYVRQCGGTARIFSVTNGGQERKFVGGSGQVSEQIMGLLGDKVKLSSPVTYIDQTDDNIIVETLNHEHYECKYVISAIPPILTAKIHFKPELPPERNQLIQRLPMGAVIKCMVYYKEAFWKKKDYCGCMIIEDEEAPIAITLDDTKPDGSLPAIMGFILARKADRQAKLHKDIRKRKICELYAKVLGSQEALYPVHYEEKNWCEEQFSGGCYTAYFPPGIMTQYGRVIRQPVGRIYFAGTETATQWSGYMEGAVEAGERAAREVLNALGKVAKKDIWVEEPESKDVPAIEITHTFLERNLPSVPGLLKITGVSTSVALLCFVLYKIKKLPC,seq_627dfe9c89c3347c,nad+,-0.5723128062996448,1.211225148480907,-0.7982799325589539,-0.5644980364038176,-0.4576135675390363,-0.7088334391726187,-0.250925086974635,-0.8399705873231579,-0.0697398780319199,-0.4649812611179212,-0.6503427363391182,-0.917943537535269,0.267723931345681,-0.5723128062996448,1.1005567447800713,1.0707360010015476,0.2544593575408865 +fold1_MD_idx000830,test,NCCc1ccccc1,MTDLEKPNLAGHMFDVGLIGGGISGLAAAKLLSEYKINVLVLEARDRVGGRTYTVRNEHVKWVDVGGAYVGPTQNRILRLSKELGIETYKVNVNERLVQYVKGKTYPFRGAFPPVWNPLAYLDYNNLWRTMDEMGKEIPVDAPWQARHAQEWDKMTMKDLIDKICWTKTAREFAYLFVNINVTSEPHEVSALWFLWYVRQCGGTARIFSVTNGGQERKFVGGSGQVSEQIMGLLGDKVKLSSPVTYIDQTDDNIIVETLNHEHYECKYVISAIPPILTAKIHFKPELPPERNQLIQRLPMGAVIKCMVYYKEAFWKKKDYCGCMIIEDEEAPIAITLDDTKPDGSLPAIMGFILARKADRQAKLHKDIRKRKICELYAKVLGSQEALYPVHYEEKNWCEEQYSGGCFTAYFPPGIMTQYGRVIRQPVGRIYFAGTETATQWSGYMEGAVEAGERAAREVLNALGKVAKKDIWVEEPESKDVPAIEITHTFLERNLPSVPGLLKITGVSTSVALLCFVLYKIKKLPC,seq_6bc75aa33c6a31ed,d-xylose,-0.4422182726232829,0.8591381724624026,-0.900152583513781,-0.6500560966769467,-1.0089467568037382,-0.2607007725246638,-0.2946780156441572,-0.5678862922578077,0.0910835712030438,-0.1554405619259907,-0.0349767131183667,-0.6404285049704203,0.3612282668291025,-0.4422182726232829,0.9268970668107666,0.8587785324655949,0.348765830663845 +fold1_MD_idx000831,test,NCCc1ccc(O)cc1,MTDLEKPNLAGHMFDVGLIGGGISGLAAAKLLSEYKINVLVLEARDRVGGRTYTVRNEHVKWVDVGGAYVGPTQNRILRLSKELGIETYKVNVNERLVQYVKGKTYPFRGAFPPVWNPLAYLDYNNLWRTMDEMGKEIPVDAPWQARHAQEWDKMTMKDLIDKICWTKTAREFAYLFVNINVTSEPHEVSALWFLWYVRQCGGTARIFSVTNGGQERKFVGGSGQVSEQIMGLLGDKVKLSSPVTYIDQTDDNIIVETLNHEHYECKYVISAIPPILTAKIHFKPELPPERNQLIQRLPMGAVIKCMVYYKEAFWKKKDYCGCMIIEDEEAPIAITLDDTKPDGSLPAIMGFILARKADRQAKLHKDIRKRKICELYAKVLGSQEALYPVHYEEKNWCEEQASGGCYTAYFPPGIMTQYGRVIRQPVGRIYFAGTETATQWSGYMEGAVEAGERAAREVLNALGKVAKKDIWVEEPESKDVPAIEITHTFLERNLPSVPGLLKITGVSTSVALLCFVLYKIKKLPC,seq_d5faca06bb64386a,nadp+,-0.4360988341034139,1.045424537192355,-0.6925032334919753,-0.3074483993995941,-0.422361862021532,-0.4244668036628226,-0.1393402050514814,-0.7132332883659381,-0.1826753081759714,-0.3589096673256341,-0.5513257404780701,-0.5687238330611203,0.3663541924958603,-0.4360988341034139,1.0224600418560887,1.0052715922622797,0.1866910897252892 +fold1_WT_idx000844,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSEGPVKFEKNTVISVFGASGDLAKKKTFPALFGLFREGYLDPSTKIFGYARSKLSMEEDLKSRVLPHLKKPHGEADDSKVEQFFKMVSYISGNYDTDEGFDELRTQIEKFEKSANVDVPHRLFYLALPPSVFLTVAKQIKSRVYAENGITRVIVEKPFGHDLASARELQKNLGPLFKEEELYRIDHYLGKELVKNLLVLRFGNQFLNASWNRDNIQSVQISFKERFGTEGRGGYFDSIGIIRDVMQNHLLQIMTLLTMERPVSFDPESIRDEKVKVLKAVAPIDTDDVLLGQYGKSEDGSKPAYVDDDTVDKDSKCVTFAAMTFNIENERWEGVPIMMRAGKALNESKVEIRLQYKAVASGVFKDIPNNELVIRVQPDAAVYLKFNAKTPGLSNATQVTDLNLTYASRYQDFWIPEAYEVLIRDALLGDHSNFVRDDELDISWGIFTPLLKHIERPDGPTPEIYPYGSRGPKGLKEYMQKHKYVMPEKHPYAWPVTKPEDTKDN,seq_11f0f1251947c82f,d-ribose,1.9010248124312112,0.216232400443189,1.5671606691653082,2.5560837154077665,1.954746227131373,1.5518617496252118,2.083525510441141,1.6862861037002594,1.907443322937253,2.484469451358603,1.9415421044561825,1.277129270089015,79.62048384773054,1.9010248124312112,0.4650079573977084,0.2619542663519024,0.3842035434287737 +fold1_WT_idx000856,test,CC(=O)C(C)=O,MDPKYQRVELNDGHFMPVLGFGTYAPPEVPRNRAVEVTKLAIEAGFRHIDSAYLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCTFFQPQMVQPALESSLKKLQLDYVDLYLLHFPMALKPGETPLPKDENGKVIFDTVDLSATWEVMEKCKDAGLAKSIGVSNFNCRQLEMILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSKDIVLVAHSALGTQRHKLWVDPNSPVLLEDPVLCALAKKHKQTPALIALRYQLQRGVVVLAKSYNEQRIRENIQVFEFQLTSEDMKVLDGLNRNYRYVVMDFLMDHPDYPFSDEY,seq_112e3348a1c0407a,nadph,2.7195222393482976,0.3390384126537151,2.361508097847026,2.102082196162511,3.548505515999937,3.0194598037014764,2.967695187069807,1.8431993383903669,2.2373593082054484,2.951264030918274,2.9015104670170384,3.262638448171085,524.2304451095108,2.7195222393482976,0.5822700513110004,0.2569027166976454,0.5225317280386756 +fold1_MD_idx000861,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPGRKSIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNSHSYCFEILERR,seq_d92660ec9e0a6e56,nadph,1.2516397061923683,0.0967848958903543,0.986701865750352,1.1975202011736985,1.160793437710424,1.6250391049063977,1.5228406276041473,1.186575056634173,1.4350932350744074,1.2719194549870176,1.1448353439194603,0.9850787341636064,17.850061065888838,1.2516397061923683,0.3111027095516114,0.2351033997730124,0.2037431895929908 +fold1_MD_idx000863,test,N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2,MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPGRKNIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNAHSYCFEILERR,seq_7554da2b38e2179d,nadph,1.0204897285215682,0.099402727856168,1.1620446516625529,1.0172932509003474,1.0081586412455217,1.133281264150357,1.1262847251722037,1.1578747383016352,0.6519189348897481,0.7898034906777804,1.0889348536299894,1.069302734585544,10.483099997571442,1.0204897285215682,0.3152819814961965,0.2710922428647748,0.1609711890827484 +fold1_WT_idx000863,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSSKLHCVKLNDGHFIPALGFGTYKPKEVPKSKSLEAAHLAIDVGYRHIDTASAYQVEEEIGQAIQSKIKAGVVKREDMFITTKLWCSCFRTEMVRPALEKSLKNLQLDYVDLFLIHYPVPIKSSVDESPLDEKGKFLLDTVDFCDTWEMLEKCKDAGLVKSIGVSNFNHKQLERLLNKPGLKYKPVCNQVECHLYLNQSKLLDYCKSKDIVLVAYGALGTQRYKEWVDQNSPVLLDDPILCDVAKKNKRSPALIALRYLFQRGVVPLAQSFKENEMRENLQVFEFQLSPEDMKTLDGLNKNFRYLSAEFLADHPEYPFSEEY,seq_7387819660421880,nadph,1.0141858325429176,1.637551122792339,-1.3297029041236277,0.6649972175813985,1.458391111876873,0.768754633719455,1.9202414556398604,1.830448547977556,2.939257986442431,-0.4475115583486241,0.7729895681348985,1.5639922665289552,10.33203414014066,1.0141858325429176,1.2796683643789664,0.5302888740921005,1.1646221845759557 +fold1_MD_idx000867,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPGRKNIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNTHSYCFEILERR,seq_fefa46e9f5bc3d11,nadph,1.1474956185145904,0.1230636698754328,0.7028422064269604,1.1030302496128257,1.1503737826417817,1.4646256239876974,1.4854900474194652,0.823853102355285,1.3960931341412466,1.242752849910491,1.1566678455845711,0.9492273430655804,14.044155147192962,1.1474956185145904,0.3508043184959854,0.2451753112972238,0.2509038393603059 +fold1_MD_idx000876,test,N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2,MNQQKSLTLIVALTTSYGIGRSNSLPWKLKKEISYFQRVTSFVPTFDSFESMNVVLMGRKTWESIPLQFRPLKGRINVVITRNESLDLGNGIHSAKSLDHALELLYRTYGSESSVQINRIFVIGGAQLYKAAMDHPKLDRIMATIIYKDIHCDVFFPLKFRDKEWSSVWKKEKHSDLESWVGTKVPHGKINEDGFDYEFEMWTRDL,seq_2533c9bcd75da2f9,nadph,2.036623285130791,0.1572502931875092,2.2733740600408496,2.520550243699099,2.0956801460534464,2.304531950452648,1.5007456030134452,2.06728352453161,1.960775307520401,2.038546953542285,1.8962773057295224,1.7084677567246018,108.79859452685685,2.036623285130791,0.3965479708528455,0.2803139907339382,0.280489500313867 +fold1_MD_idx000880,test,CN(C)CC(=O)O,MASTPRIVIIGAGIVGTNLADELVTRGWNNITVLDQGPLNMPGGSTSHAPGLVFQTNPSKTMASFAKYTVEKLLSLTEDGVSCFNQVGGLEVATTETRLADLKRKLGYAAAWGIEGRLLSPAECQELYPLLDGENILGGLHVPSDGLASAARAVQLLIKRTESAGVTYRGSTTVTGIEQSGGRVTGVQTADGVIPADIVVSCAGFWGAKIGAMIGMAVPLLPLAQQYVKTTPVPAQQGRNDQPNGARLPILRHQDQDLYYREHGDRYGIGSYAHRPMPVDVDTLGAYAPETVSEHHMPSRLDFTLEDFLPAWEATKQLLPALADSEIEDGFNGIFSFTPDGGPLLGESKELDGFYVAEAVWVTHSAGVAKAMAELLTTGRSETDLGECDITRFEDVQLTPEYVSETSQQNFVEIYDVLHPLQPRLSPRNLRVSPFHARHKELGAFFLEAGGWERPYWFEANAALLKEMPAEWLPPARDAWSGMFSSPIAAAEAWKTRTAVAMYDMTPLKRLEVSGPGALKLLQELTTADLAKKPGAVTYTLLLDHAGGVRSDITVARLSEDTFQLGANGNIDTAYFERAARHQTQSGSATDWVQVRDTTGGTCCIGLWGPLARDLVSKVSDDDFTNDGLKYFRAKNVVIGGIPVTAMRLSYVGELGWELYTSADNGQRLWDALWQAGQPFGVIAAGRAAFSSLRLEKGYRSWGTDMTTEHDPFEAGLGFAVKMAKESFIGKGALEGRTEEASARRLRCLTIDDGRSIVLGKEPVFYKEQAVGYVTSAAYGYTVAKPIAYSYLPGTVSVGDSVDIEYFGRRITATVTEDPLYDPKMTRLRG,seq_cff35a90e412e507,nadph,1.0281103129758906,0.0642078956045877,0.8397343395192732,1.0237248775082102,1.0708747646585235,1.3493352381666912,1.2049144501966498,1.0807595687163103,0.9607297540961354,1.040297072159375,0.921173359501298,0.7895597052364409,10.668670764033322,1.0281103129758906,0.2533927694402263,0.1986196761099782,0.157347131739206 +fold1_WT_idx000887,test,C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12,MNSKQQTVRLSDGHFIPVLGFGTYAPREVPKSKALEATKIAIDAGFRHIDSAAVYQNEKEVGLAIRSKIADGTVKREDIFYTSKVWCTFNHPERVQVCLEQSLKQLQLEYVDLYLIHFPMALKPEEDLKAKDENEKLLFDVVDICDTWKAMEKCKDAGLAKSIGVSNFNRRQLEKILNKPGLKHRPVCNQVECHPYLNQRKLLDFCKSKDIVLVAYSALGSHRETRCVDKSLPVLLADPVLCAIAKKYNWTPALIALRYQLERGVVVLAKSFTEKRIKENMQVFEFQLTSEDMKVLDGLNKNIRYMSGSRFQGHPDFPFLDEY,seq_9beffca0770cef69,nadph,-0.5323851097810361,2.0351924167509985,-0.6169313131495672,-1.4492435782802189,1.564478668773178,0.210375499421019,-0.2887779330489656,-1.0235872604647311,0.4166572440733972,-1.303682945116452,-1.9349020711519769,-0.8982374088660446,0.2935045851515659,-0.5323851097810361,1.4266017022108863,1.032400510755353,0.9845514725716908 +fold1_MD_idx000887,test,[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+3],STPAITLENPDIKYPLRLIDKEVVNHDTRRFRFALPSPEHILGLPVGQEIYLSARIDGNLVIRPYTPVSSDDDKGFVDLVIKVYFKDTHPKFPAGGKMSQYLESMKIGDTIEFRGPNGLLVYQGKGKFAIRPDKKSSPVIKTVKSVGMIAGGTGITPMLQVIRAIMKDPDDHTVCHLLFANQTEKDILLRPELEELRNEHSARFKLWYTVDRAPEAWDYSQGFVNEEMIRDHLPPPEEEPLVLMCGPPPMIQYACLPNLERVGHPKERCFAF,seq_80288fc9ed1c9769,nadph,3.085321522030835,0.1701915791020134,3.325379911768483,3.1034700893657527,2.8686974861756087,2.7641122015823125,3.64662837911882,3.2467606796254933,3.5920707663063376,2.8360842181869343,3.24936132288936,2.220650165289248,1217.086715232958,3.085321522030835,0.4125428209313712,0.0769736049124035,0.4052982152055479 +fold1_MD_idx000891,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,STPAITLENPDIKYPLRLIDKEVVNHDTRRFRFALPSPEHILGLPVGQHIYLSARIDGNLVIAPYTPVSSDDDKGFVDLVIKVYFKDTHPKFPAGGKMSQYLESMKIGDTIEFRGPNGLLVYQGKGKFAIRPDKKSSPVIKTVKSVGMIAGGTGITPMLQVIRAIMKDPDDHTVCHLLFANQTEKDILLRPELEELRNEHSARFKLWYTVDRAPEAWDYSQGFVNEEMIRDHLPPPEEEPLVLMCGPPPMIQYACLPNLERVGHPKERCFAF,seq_212ec042baece411,nadph,2.6108371522420564,0.0547765361226035,2.5007440596863133,2.537718984768975,2.7498329315274987,2.9528243373097203,2.2204025133951446,2.423904042295783,2.854787406414334,2.664621583906115,2.492940140722874,2.710595522393803,408.1663071795321,2.6108371522420564,0.2340438764902929,0.1097198342265054,0.2067319377839613 +fold1_WT_idx000893,test,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O,MNSKQQTVRLSDGHFIPVLGFGTYAPREVPKSKALEATKIAIDAGFRHIDSAAVYQNEKEVGLAIRSKIADGTVKREDIFYTSKVWCTFNHPERVQVCLEQSLKQLQLEYVDLYLIHFPMALKPEEDLKAKDENEKLLFDVVDICDTWKAMEKCKDAGLAKSIGVSNFNRRQLEKILNKPGLKHRPVCNQVECHPYLNQRKLLDFCKSKDIVLVAYSALGSHRETRCVDKSLPVLLADPVLCAIAKKYNWTPALIALRYQLERGVVVLAKSFTEKRIKENMQVFEFQLTSEDMKVLDGLNKNIRYMSGSRFQGHPDFPFLDEY,seq_9beffca0770cef69,nadph,-0.2061169498867224,1.8687460429670564,-0.5107069509599534,-1.076577604784326,1.472747114235423,0.7872116867962791,0.3825014727812464,-0.6931041623048971,0.5973232791658224,-0.9013218187214456,-1.5391684674941204,-0.5800740475812524,0.6221327303125136,-0.2061169498867224,1.3670208641301187,1.0199202331334938,0.9102245662538316 +fold1_WT_idx000895,test,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,MDSKHQCVKLNDGHFMPVLGFGTYAPPEVPRSKALEVTKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSTFHRPELVRPALENSLKKAQLDYVDLYLIHSPMSLKPGEELSPTDENGKVIFDIVDLCTTWEAMEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNRSKLLDFCKSKDIVLVAYSALGSQRDKRWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTAEDMKAIDGLDRNLHYFNSDSFASHPNYPYSDEY,seq_b2bd51a004a23e53,nadph,-2.610851585007576,2.155221923162693,-2.594493948647256,-3.301108257107189,-1.9757264415797773,-2.632752884152762,-2.463691975951789,-2.55703824073082,-3.183704550258515,-1.8202292983227024,-2.9536417092343927,-2.6261285440905566,0.0024499003232072,-2.610851585007576,1.4680674109735878,1.3991461456887768,0.4445356972920543 +fold1_WT_idx000901,test,OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,MAPLKLNSRNLSQIAAAGGALVKIPTYQRGRAVKEGIVHIGVGGFHRAHLAVYIDQLMQKHGVNDYAICGVGLQPFDSAMRDALASQDHLYTLIERSAKGSFAHVIGSINSYLFAPDNREAVIAKMAHPDTKIVSLTITESGYYYNENTHELQSEHPDIQFDLDPANEKAPRTTFGFLYAGLTRRYQQGLKPFTVMSCDNMQKNGSITRHMLESFARLRNPEVAEWIAEEGAFPNAMVDRITPQTSETDKTALAEKFGIVDSWPVVTEPFTQWVIEDQFSDGRPPFEKVGVQVVKDVHAVEQFEKHKLRLLNGSHSALGYPGQLAGFQYVHEVMANPLFRKFVWQMMQEEVKPLLPEIPGVDIDEYCNTLIERFTNPTIMDQLPRICLNASGKIPQFIMPSIAEAIWETGPFRRLCFVAAAWFHYIKGVDDRGKPFEVVDPMREELQAKARAGGNDPSELLSIKSLFGDDLRNDERFLREITTAMNDIARDGIMKTLPKYIN,seq_5d5d4ab60198ecc5,nadph,1.9969732024071287,0.0933568668839659,1.851359716947568,1.8810047427163088,1.7834522248933051,2.307576377954061,2.286998892560241,2.214711691677541,1.9767373174934249,1.7078750332455208,1.8946641868257192,2.0653518397576,99.30547713391358,1.9969732024071287,0.3055435597160671,0.2293896666648455,0.2018347039320962 +fold1_MD_idx000903,test,O=C1C(=O)c2ccccc2-c2ccccc21,MATGQKLMRAVRVFEFGGPEVLKLRSDIAVPIPKDHQVLIKVHACGVNPVETYIRSGTASRKPLLPYTPGSDVAGVIEAVGDNASAFKKGDRVFTSSTISGGYAEYALAADHTVYKLPEKLDFKQGAAIGIPYFTAYRALIHSACVKAGESVLVHGASGGVGLAACQIARAYGLKILGTAGTEEGQKIVLQNGAHEVFNHREVNYIDKIKKYVGEKGIDIIIEMLANVNLSKDLSLLSHGGRVIVVGSRGTIEINPRDTMAKESSIIGVTLFSSTKEEFQQYAAALQAGMEIGWLKPVIGSQYPLEKVAEAHENIIHGSGATGKMILLL,seq_5826c308e1d9020f,nadph,2.1671463436102205,1.716749354768489,3.3910146258074385,1.7746167711428391,2.589468782070435,1.0331718897086193,3.3047500116966733,1.2648327070659118,2.1831768532020264,0.5217171450677629,2.639829142841521,2.9688855074989777,146.94213431037704,2.1671463436102205,1.3102478218903817,0.9148270471260174,0.9379983094948416 +fold1_WT_idx000909,test,OC1OC[C@@H](O)[C@@H](O)[C@H]1O,MSSGRTVTLNTGYKIPQIGYGTWQAAPGEVGAGVFEALKVGYRHLDLAKVYGNQKEVGEGIKKALAEVPGLKREDIFITSKLWNNSHKPEDVEPALDDTLAELGLDYLDLYLIHWPVAFAPGADLFPKSEDGSEVQLNQNVSIVQTWKAMTELPKSKVRSVGVSNFTIEHLDAVIEATGVVPAVNQIERHPRLPNQPLIDYCAKKGIIITAYSAFGNNTKGLPLLVSSDEVKAVADNLSKKQGKTVTPAQVILAWSQIGGHTVIPKSVTKARIAENFQEVELDDEAIAALNKLGEKPQRFNIPYTYKPRWNINLFNTEEEKAAAHTAVIKL,seq_cf6fbd7b1749c690,nadph,0.8111106614912732,0.2825307207970939,0.9260053687092228,0.1980534749983613,0.766313161499776,1.306875022546813,0.6679393519209297,0.6349392894679302,0.5462052925701034,0.649113133415214,1.199730593787167,1.215931925997214,6.473075335510124,0.8111106614912732,0.5315361895460119,0.41540583106774,0.3316153137477432 +fold1_WT_idx000916,test,O=C([O-])C[C@H](O)C(=O)[O-],MGLSTVYSPAGPRLVPAPLGRCRSAQPRRPRRAPLATVRCSVDATKQAQDGVATAVATEAPASRKECFGVFCTTYDLKAEDKTKSWRKLVNVAVSGAAGMISNHLLFKLASGEVFGQDQPIALKLLGSERSFQALEGVAMELEDSLYPLLREVSIGIDPYVVFQDVDWALLIGAKPRGPGMERAALLDINGQIFADQGKALNAVASRNDEVLVVGNPCNTNALICLKNAPNIPAKNFHALTRLDENRAKCQLALKAGVFYDKVSNVTIWGNHSTTQVPDFLNAKIDGRPVKEVIKDTKWLEEEFTLTVQKRGGVLIQKWGRSSAASTAVSIVDAIRSLVTPTPEGDWFSTGVYTTGNPYGIAEDIVFSMPCRSKGDGDYELASDVLMDDFLWERIKKSEAELLAEKKCVAHLTGEGNAFCDLPEDTMLPGEV,seq_5c080eb1e7732ab6,nadph,1.2921020114469184,0.592814007187787,0.9071386705565594,0.8731477145836926,2.1826462416136554,0.8049078070502859,1.639559015024579,1.7957568937916577,1.6941107597801324,0.7406594463253514,1.607668313706854,0.675425252036418,19.59304840646028,1.2921020114469184,0.7699441584866964,0.5704407518383582,0.5171183189850033 +fold1_WT_idx000922,test,[Mg+2],MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKEAIAEKRASWRKATENGFKVGTYEELIPQADLVINLTPDKQHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG,seq_b11eb93d37392ca7,nadph,0.0777344204954496,2.0906832876569488,1.2311016736909377,1.4292332840210915,1.6758618486717365,-0.8782287271599273,1.309552000280047,-0.5650498326722867,-1.349393517252499,-2.3624801278822742,0.5611281094445154,-0.2743805061868442,1.1960089249643284,0.0777344204954496,1.4459195301457646,0.6326617692290323,1.3001624411637722 +fold1_WT_idx000925,test,CC(=O)C(=O)[O-],MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKEAIAEKRASWRKATENGFKVGTYEELIPQADLVINLTPDKQHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG,seq_b11eb93d37392ca7,nadph,-0.5515627701945472,0.7324564973507337,-1.471038536298828,-0.687730016744252,-0.2042190337911645,-1.296306698098654,-0.3168565854521475,-0.2362019332236823,-0.3195492279136226,-0.7625758893649902,-0.2581604011675552,0.0370106201094244,0.2808259455264598,-0.5515627701945472,0.8558367235347719,0.7141356120382888,0.471663889829858 +fold1_MD_idx000935,test,O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1,MLEQPYLDLAKKVLDEGHFKPDQTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV,seq_d385a1b49b0dc77c,nadph,0.7122658001694565,0.5521239059727419,1.5275273651061183,0.9141536373469634,1.4158341727762662,0.6425254935734601,0.3577412065711678,0.15291777352413,0.8574649221754114,0.82932925513436,0.0403405932284969,0.3848235822581899,5.155440752013634,0.7122658001694565,0.7430504060780412,0.573054128915983,0.4730040922709715 +fold1_WT_idx000938,test,O=C(O)C(=O)COP(=O)(O)O,MAKVSLEKDKIKFLLVEGVHQKALESLRAAGYTNIEFHKGALDDEQLKESIRDAHFIGLRSRTHLTEDVINAAEKLVAIGCFCIGTNQVDLDAAAKRGIPVFNAPFSNTRSVAELVIGELLLLLRGVPEANAKAHRGVWNKLAAGSFEARGKKLGIIGYGHIGTQLGILAESLGMYVYFYDIENKLPLGNATQVQHLSDLLNMSDVVSLHVPENPSTKNMMGAKEISLMKPGSLLINASRGTVVDIPALCDALASKHLAGAAIDVFPTEPATNSDPFTSPLCEFDNVLLTPHIGGSTQEAQENIGLEVAGKLIKYSDNGSTLSAVNFPEVSLPLHGGRRLMHIHENRPGVLTALNKIFAEQGVNIAAQYLQTSAQMGYVVIDIEADEDVAEKALQAMKAIPGTIRARLLY,seq_f8c3e6b7dcb3cb68,nadph,0.694708266760788,0.1343588748048202,0.737413963280191,0.9846827708603304,0.4986096817396994,0.7877527912661071,0.6541961885416951,0.7240867854620366,0.3333120877431851,0.6863560745386938,0.8789301873938329,0.6617421367821092,4.95117488549832,0.694708266760788,0.3665499622218234,0.3228563233055655,0.173558835287727 +fold1_MD_idx000938,test,N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21,MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRDLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV,seq_45db598929480ea8,nadph,0.5041691820621107,0.6695906605092219,0.8781785663816926,0.4720512041860877,0.9449022805172904,0.6008790481534045,0.1453191370945988,0.1986974693816233,0.9199395601270142,0.6604229428823424,0.0080610088160147,0.2132406030810387,3.192781380317831,0.5041691820621107,0.8182851950935088,0.7484159427791209,0.3308538001946804 +fold1_WT_idx000953,test,O=CCCC(=O)O,MPLVSLSFASSSSKAMALCSICPRIPLRFRPKPISPFLSKPQICLAYRVYSSLQSTTPSTRDELGTVSIGFLGMGIMGSPMAQNLIKAGCDVTVWNRTKSKCDPLVGLGAKYKSSPEEVTATCDLTFAMLADPESAIDVACGKNGAIFGISSGKGYVDVSTVDVASSILISKQIKDTGALFLEAPVSGSKKPAEDGQLIFLTAGDKPLYEKAAPFLDIMGKSKFYLGEVGNGAAMKLVVNMIMGSMMASFAEGILLSQKVGLDPNVLVEVVSQGAINAPMYSLKGPSMIKSVYPTAFPLKHQQKDMRLALGLAESVSQSTPIAAAANELYKVAKSYGLSDEDFSAVIEALKAAKSREA,seq_d4c8395d0bbab9cc,nadph,1.3546956882792167,0.1309731743838977,1.4559504974875506,1.3831951947415575,1.7397962683509929,1.5097166685541166,1.2085607513676089,0.5615990956069767,1.3362306984067502,1.3122051079511985,1.9118882268727528,1.1278143734526629,22.63058018925789,1.3546956882792167,0.3619021613418434,0.1057782293488319,0.3460984550380478 +fold1_WT_idx000957,test,N.N.O=S(=O)(O)O,MADADLDKQVNTAGAWPIATGGYYSQHNSPLAQINKSNVKNVKAAWSFSTGVLNGHEGAPLVIGDMMYVHSAFPNNTYALNLNDPGKIVWQHKPKQDASTKAVMCCDVVDRGLAYGAGQIVKKQANGHLLALDAKTGKINWEVEVCDPKVGSTLTQAPFVAKDTVLMGCSGAELGVRGAVNAFDLKTGELKWRAFATGSDDSVRLAKDFNSANPHYGQFGLGTKTWEGDAWKIGGGTNWGWYAYDPKLNLFYYGSGNPAPWNETMRPGDNKWTMTIWGRDLDTGMAKWGYQKTPHDEWDFAGVNQMVLTDQPVNGKMTPLLSHIDRNGILYTLNRENGNLIVAEKVDPAVNVFKKVDLKTGTPVRDPEFATRMDHKGTNICPSAMGFHNQGVDSYDPESRTLYAGLNHICMDWEPFMLPYRAGQFFVGATLAMYPGPNGPTKKEMGQIRAFDLTTGKAKWTKWEKFAAWGGTLYTKGGLVWYATLDGYLKALDNKDGKELWNFKMPSGGIGSPMTYSFKGKQYIGSMYGVGGWPGVGLVFDLTDPSAGLGAVGAFRELQNHTQMGGGLMVFSL,seq_9dd8d0ac7809322a,nadph,1.1330034713299444,0.6948669834880119,1.994974741134444,2.0243665453279283,-0.1161447705987853,0.6504444363985582,0.627726776157228,0.3941624456721125,1.168722289097751,0.7311801971088072,1.86106528419023,1.9935367688111696,13.583243036741807,1.1330034713299444,0.8335868182067252,0.3719398803260326,0.7460078477543439 +fold1_MD_idx000957,test,[Mg+2],MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCNTLYQFYVNDGKLSLQLYQRSADIFLGVPFDIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV,seq_1a99834860590df9,nadph,0.494124911070825,2.4508314777589635,2.8983510653832623,1.5636714131111322,2.647019402292261,-1.4193807381949777,0.7123416706023304,-1.67401263628604,-0.7557753086777438,-0.3151539538155355,0.7803396326783497,0.5038485636152115,3.119786763047564,0.494124911070825,1.5655131675456977,0.4732851002532444,1.49225758220129 +fold1_MD_idx000960,test,N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21,MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIHDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV,seq_98a1fd7a2a50c872,nadph,0.5024516676904371,0.686630837379441,0.7564501015766669,0.4846577796404848,0.8806173905163593,0.64447759222348,0.1094865933997587,0.164462727967417,0.8872618833757707,0.6796401082485997,-0.0863907382132022,0.5038532381690359,3.1801797487984227,0.5024516676904371,0.8286319070488662,0.7644230378412932,0.3198253532741421 +fold1_WT_idx000963,test,O=O,MFLDTTPFRADEPYDVFIAGSGPIGATFAKLCVDANLRVCMVEIGAADSFTSKPMKGDPNAPRSVQFGPGQVPIPGYHKKNEIEYQKDIDRFVNVIKGALSTCSIPTSNNHIATLDPSVVSNSLDKPFISLGKNPAQNPFVNLGAEAVTRGVGGMSTHWTCATPEFFAPADFNAPHRERPKLSTDAAEDARIWKDLYAQAKEIIGTSTTEFDHSIRHNLVLRKYNDIFQKENVIREFSPLPLACHRLTDPDYVEWHATDRILEELFTDPVKRGRFTLLTNHRCTKLVFKHYRPGEENEVDYALVEDLLPHMQNPGNPASVKKIYARSYVVACGAVATAQVLANSHIPPDDVVIPFPGGEKGSGGGERDATIPTPLMPMLGKYITEQPMTFCQVVLDSSLMEVVRNPPWPGLDWWKEKVARHVEAFPNDPIPIPFRDPEPQVTIKFTEEHPWHVQIHRDAFSYGAVAENMDTRVIVDYRFFGYTEPQEANELVFQQHYRDAYDMPQPTFKFTMSQDDRARARRMMDDMCNIALKIGGYLPGSEPQFMTPGLALHLAGTTRCGLDTQKTVGNTHCKVHNFNNLYVGGNGVIETGFAANPTLTSICYAIRASNDIIAKFGRHRG,seq_127c07bcd2b3e3f6,4-oxonon-2-enal,0.8745064513547938,0.2647942183740107,0.7573645238716029,1.0363811822586122,0.638844182978114,0.9487388552990064,0.9396764308254124,0.2608396452328672,1.5274599321807358,0.8219855559407973,0.9735421249178052,0.8402320800429851,7.490424852994642,0.8745064513547938,0.5145815954481958,0.415457074151335,0.3036274656740111 +fold1_WT_idx000964,test,OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,MFLDTTPFRADEPYDVFIAGSGPIGATFAKLCVDANLRVCMVEIGAADSFTSKPMKGDPNAPRSVQFGPGQVPIPGYHKKNEIEYQKDIDRFVNVIKGALSTCSIPTSNNHIATLDPSVVSNSLDKPFISLGKNPAQNPFVNLGAEAVTRGVGGMSTHWTCATPEFFAPADFNAPHRERPKLSTDAAEDARIWKDLYAQAKEIIGTSTTEFDHSIRHNLVLRKYNDIFQKENVIREFSPLPLACHRLTDPDYVEWHATDRILEELFTDPVKRGRFTLLTNHRCTKLVFKHYRPGEENEVDYALVEDLLPHMQNPGNPASVKKIYARSYVVACGAVATAQVLANSHIPPDDVVIPFPGGEKGSGGGERDATIPTPLMPMLGKYITEQPMTFCQVVLDSSLMEVVRNPPWPGLDWWKEKVARHVEAFPNDPIPIPFRDPEPQVTIKFTEEHPWHVQIHRDAFSYGAVAENMDTRVIVDYRFFGYTEPQEANELVFQQHYRDAYDMPQPTFKFTMSQDDRARARRMMDDMCNIALKIGGYLPGSEPQFMTPGLALHLAGTTRCGLDTQKTVGNTHCKVHNFNNLYVGGNGVIETGFAANPTLTSICYAIRASNDIIAKFGRHRG,seq_127c07bcd2b3e3f6,4-oxonon-2-enal,1.1112429993348818,0.9820111731591012,1.417483295690377,1.0956520880171317,1.0421267062018211,1.207960568494127,1.160188567850794,1.275227174246128,0.7756459206426141,1.1021335558119154,1.232754128467881,0.8032579879260311,12.919419473618422,1.1112429993348818,0.9909647688788444,0.9726427712454572,0.1896766003044615 +fold1_WT_idx000966,test,OCC1(O)OC[C@H](O)[C@@H](O)[C@@H]1O,MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ,seq_3898336aab26c3bd,menadione,1.5805593900351602,0.3033909956991585,1.616946109545283,1.7091722219318055,1.60357584129214,1.8357562551987383,1.5933222572075056,1.6079977702928858,1.7596231397509166,1.3944363529155512,1.3582053283718247,1.3265586238449474,38.06794121835672,1.5805593900351602,0.5508094005181452,0.5261948708631339,0.1628187752579179 +fold1_WT_idx000983,test,C=CCc1ccc(O)c(OC)c1,MSKTQEFRPLTLPPKLSLSDFNEFIQDIIRIVGSENVEVISSKDQIVDGSYMKPTHTHDPHHVMDQDYFLASAIVAPRNVADVQSIVGLANKFSFPLWPISIGRNSGYGGAAPRVSGSVVLDMGKNMNRVLEVNVEGAYCVVEPGVTYHDLHNYLEANNLRDKLWLDVPDLGGGSVLGNAVERGVGYTPYGDHWMMHSGMEVVLANGELLRTGMGALPDPKRPETMGLKPEDQPWSKIAHLFPYGFGPYIDGLFSQSNMGIVTKIGIWLMPNPRGYQSYLITLPKDGDLKQAVDIIRPLRLGMALQNVPTIRHILLDAAVLGDKRSYSSRTEPLSDEELDKIAKQLNLGRWNFYGALYGPEPIRRVLWETIKDAFSAIPGVKFYFPEDTPENSVLRVRDKTMQGIPTYDELKWIDWLPNGAHLFFSPIAKVSGEDAMMQYAVTKKRCQEAGLDFIGTFTVGMREMHHIVCIVFNKKDLIQKRKVQWLMRTLIDDCAANGWGEYRTHLAFMDQIMETYNWNNSSFLRFNEVLKNAVDPNGIIAPGKSGVWPSQYSHVTWKL,seq_47aece6eef1af13f,menadione,0.3384097782014804,0.8890311763181724,0.3212008658062916,0.6732040184364203,0.5842453197145959,0.4767758354116143,0.1868331036700976,0.4083290291421798,0.150152824666264,-0.2195351596676783,0.0806589183401527,0.7222330264948662,2.179765518315329,0.3384097782014804,0.942884497867142,0.900554547937573,0.2793433058212173 +fold1_MD_idx000990,test,N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21,MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAM,seq_12d51411c8665a38,menadione,0.4503934729165713,0.7145050357728695,0.745570338629064,0.490105872664289,0.8445707746345426,0.6265169369793757,0.0457402001886965,0.1622444035312356,0.8722343987655926,0.6844963977852989,-0.1015613561696059,0.1340167621572232,2.820937557008827,0.4503934729165713,0.8452839971115444,0.773671262311536,0.3404964223690814 +fold1_WT_idx000990,test,OCc1cccc(F)c1,MSFGALRQLLLIACLALPSLAATNLPTADFDYVVVGAGNAGNVVAARLTEDPDVSVLVLEAGVSDENVLGAEAPLLAPGLVPNSIFDWNYTTTAQAGYNGRSIAYPRGRMLGGSSSVHYMVMMRGSTEDFDRYAAVTGDEGWNWDNIQQFVRKNEMVVPPADNHNTSGEFIPAVHGTNGSVSISLPGFPTPLDDRVLATTQEQSEEFFFNPDMGTGHPLGISWSIASVGNGQRSSSSTAYLRPAQSRPNLSVLINAQVTKLVNSGTTNGLPAFRCVEYAEQEGAPTTTVCAKKEVVLSAGSVGTPILLQLSGIGDENDLSSVGIDTIVNNPSVGRNLSDHLLLPAAFFVNSNQTFDNIFRDSSEFNVDLDQWTNTRTGPLTALIANHLAWLRLPSNSSIFQTFPDPAAGPNSAHWETIFSNQWFHPAIPRPDTGSFMSVTNALISPVARGDIKLATSNPFDKPLINPQYLSTEFDIFTMIQAVKSNLRFLSGQAWADFVIRPFDPRLRDPTDDAAIESYIRDNANTIFHPVGTASMSPRGASWGVVDPDLKVKGVDGLRIVDGSILPFAPNAHTQGPIYLVGKQGADLIKADQ,seq_1b50669e2732c1cb,menadione,1.401951260129399,0.2476436681093747,1.1266322707896568,1.0793652462826044,1.1882597608595753,1.5449044221969586,1.4110275876709235,1.5988619018652548,1.2652710459455458,1.6607773618560129,1.6712514456391323,1.4731615581883268,25.231975839298936,1.401951260129399,0.4976380894881085,0.4503723600053406,0.2116799599692766 +fold1_MD_idx000995,test,N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21,MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAW,seq_5abb48f3ec72e03a,menadione,0.4447025877941152,0.7068090633883953,0.74739925781288,0.4941907364967141,0.866750774159793,0.6067872863531412,0.043792204205597,0.1692734406043279,0.8782568402936042,0.6436517129400805,-0.1231097563386235,0.1200333814136376,2.7842138388956923,0.4447025877941152,0.840719372554478,0.7666589081913285,0.3450263495434449 +fold1_MD_idx001003,test,N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2,MLKREMNIADYDAELWQAMEQEKVRQEEHIELIASENYTSPRVMQAQGSQLTNKFAEGYPGKRYYGGCEYVDIVEQLAIDRAKELFGADYANVQPHSGSQANFAVYTALLEPGDTVLGMNLAHGGHLTHGSPVNFSGKLYNIVPYGIDATGHIDYADLEKQAKEHKPKMIIGGFSAYSGVVDWAKMREIADSIGAYLFVDMAHVAGLVAAGVYPNPVPHAHVVTTTTHKTLAGPRGGLILAKGGSEELYKKLNSAVFPGGQGGPLMHVIAGKAVALKEAMEPEFKTYQQQVAKNAKAMVEVFLERGYKVVSGGTDNHLFLVDLVDKNLTGKEADAALGRANITVNKNSVPNDPKSPFVTSGIRVGTPAITRRGFKEAEAKELAGWMCDVLDSINDEAVIERIKGKVLDICARYPVYA,seq_8371e1b1a93c737c,menadione,2.148519248665102,1.1959667438026376,2.153483888391937,2.4386436067144173,1.5030768626808535,2.280139730762301,1.8518841621032345,1.4232121603194243,2.83611763627385,2.5375095249742032,2.0037127751940367,2.457412139236768,140.7729619934471,2.148519248665102,1.0936026443835245,1.0043405480721477,0.4327433503830833 +fold1_WT_idx001003,test,O=O,MSQNLFNVEDYRKLRQKRLPKMVYDYLEGGAEDEYGVKHNRDVFQQWRFKPKRLVDVSRRSLQAEVLGKRQSMPLLIGPTGLNGALWPKGDLALARAATKAGIPFVLSTASNMSIEDLARQCDGDLWFQLYVIHREIAQGMVLKALHTGYTTLVLTTDVAVNGYRERDLHNRFKIPMSYSAKVVLDGCLHPRWSLDFVRHGMPQLANFVSSQTSSLEMQAALMSRQMDASFNWEALRWLRDLWPHKLLVKGLLSAEDADRCIAEGADGVILSNHGGRQLDCAISPMEVLAQSVAKTGKPVLIDSGFRRGSDIVKALALGAEAVLLGRATLYGLAARGETGVDEVLTLLKADIDRTLAQIGCPDITSLSPDYLQNEGVTNTAPVDHLIGKGTHA,seq_78e02ddde56b7192,menadione,1.259805327616005,0.1835499857692097,1.7617002329864442,0.8825660329803068,1.4186120015217976,1.281983421265986,1.4859352240772998,0.8691928804279959,0.8347481446290854,1.017880267942712,1.7737665493690455,1.2716685209593774,18.188853609794656,1.259805327616005,0.4284273401280661,0.2661521028702204,0.3357276335170659 +fold1_MD_idx001015,test,O=C(O)CCC(=O)C(=O)O,MTVNPITHYIGSFIDEFALSGITDAVVCPGSRSTPLAVLCAAHPDISVHVQIDERSAGFFALGLAKAKQRPVLLICTSGTAAANFYPAVVEAHYSRVPIIVLTADRPHELREVGAPQAINQHFLFGNFVKFFTDSALPEESPQMLRYIRTLASRAAGEAQKRPMGPVHVNVPLREPLMPDLSDEPFGRMRTGRHVSVKTGTQSVDRESLSDVAEMLAEAEKGMIVCGELHSDADKENIIALSKALQYPILADPLSNLRNGVHDKSTVIDAYDSFLKDDELKRKLRPDVVIRFGPMPVSKPVFLWLKDDPTIQQIVIDEDGGWRDPTQASAHMIHCNASVFAEEIMAGLTAATRSSEWLEKWQFVNGRFREHLQTISSEDVSFEGNLYRILQHLVPENSSLFVGNSMPIADVDTFFEKQDRPFRIYSNRGANGIDGVVSSAMGVCEGTKAPVTLVIGDLSFYHDLNGLLAAKKLGIPLTVILVNNDGGGIFSFLPQASEKTHFEDLFGTPTGLDFKHAAALYGGTYSCPASWDEFKTAYAPQADKPGLHLIEIKTDRQSRVQLHRDMLNEAVREVKKQWEL,seq_c2c565b17a547829,4-benzoylpyridine,1.420758892310733,0.3531908648655593,1.1393113764222769,1.9253533288933764,1.5853314555496807,1.2712348566335678,1.6156199286794273,0.8961429264583493,0.7776745278145373,1.3662367339998376,2.404927442398949,1.225756346257327,26.34868177372748,1.420758892310733,0.5942986327306831,0.3758060942202925,0.4603918379081539 +fold1_WT_idx001020,test,COc1cccc(OC)c1O,MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDPHK,seq_d4ec02f77a900bb9,p-nitrobenzaldehyde,1.3494042263758064,1.1384523339907728,1.000631214059788,1.5699062733270284,1.2014297195084105,1.469793989721475,1.270032874684484,1.3720384271828838,1.487828517834794,1.4846796588117712,1.3399031074581116,1.297798481169316,22.35652122880829,1.3494042263758064,1.0669828180391532,1.0550281111646191,0.1592734084622702 +fold1_MD_idx001020,test,O=C(O)CCC(=O)C(=O)O,MTVNPITHYIGSFIDEFALSGITDAVVCPGSRSTPLAVLCAAHPDISVHVQIDERSAGFFALGLAKAKQRPVLLICTSGTAAANFYPAVVEAHYSRVPIIVLTADRPHELREVGAPQAINQHFLFGNFVKFFTDSALPEESPQMLRYIRTLASRAAGEAQKRPMGPVHVNVPLREPLMPDLSDEPFGRMRTGRHVSVKTGTQSVDRESLSDVAEMLAEAEKGMIVCGELHSDADKENIIALSKALQYPILADPLSNLRNGVHDKSTVIDAYDSFLKDDELKRKLRPDVVIRFGPMPVSKPVFLWLKDDPTIQQIVIDEDGGWRDPTQASAHMIHCNASVFAEEIMAGLTAATRSSEWLEKWQFVNGRFREHLQTISSEDVSFEGNLYRILQHLVPENSSLFVGNSMPIRDVDTFFEKQDRPFRIYSNRGANGIDGVVSSAMGVCEGTKAPVTLVIGDLSFYHDLNGLLAAKKLGIPLTVILVNNDGGGIFSFAPQASEKTHFEDLFGTPTGLDFKHAAALYGGTYSCPASWDEFKTAYAPQADKPGLHLIEIKTDRQSRVQLHRDMLNEAVREVKKQWEL,seq_a57cd17c297b4ce8,p-nitrobenzaldehyde,1.3659327412998252,0.3496078138517575,1.0286653338783978,1.911716660801536,1.4002818327437296,1.1683919622490393,1.6308870711993764,0.7770484981394571,0.8056452427807409,1.6686318555134885,2.1536202461215823,1.1144387095709036,23.223771045632507,1.3659327412998252,0.591276427613817,0.3921748833602119,0.4425004799016173 +fold1_MD_idx001024,test,N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1O,MLNNAMSVVILAAGKGTRMYSDLPAVLHTLAGKAMVQHVIDAANELGAAHVHLVYGHGGDLLKQALKDDNLNWVLQAEQLGTGHAMQQAAPFFADDEDILMLYGDVPLISVETLQRLRDAKPQGGIGLLTVKLDDPTGYGRITRENGKVTGIVEHKDATDEQRQIQEINTGILIANGADMKRWLAKLTNNNAQGEYYITDIIALAYQEGREIVAVHPQRLSEVEGVNNRLQLSRLERVYQSEQAEKLLLAGVMLRDPARFDLRGTLTHGRDVEIDTNVIIEGNVTLGHRVKIGTGCVIKNSVIGDDCEISPYTVVEDANLAAACTIGPFARLRPGAELLEGAHVGNFVEMKKARLGKGSKAGHLTYLGDAEIGDNVNIGAGTITCNYDGANKFKTIIGDDVFVGSDTQLVAPVTVGKGATIAAGTTVTRNVGENALAISRVPQTQKEGWRRPVKKK,seq_e8f48a8d9f3b47d8,menadione,-0.1805986525582484,1.863148641139167,-0.3375268657123126,0.4298850876227821,-0.0817309042603696,-0.3258456529979724,-0.5255903325026335,-0.8710633323571898,0.4387238732360806,-0.5897530593798478,0.1587496275252032,-0.1018349667562242,0.6597833435541152,-0.1805986525582484,1.3649720294347305,1.3013534723985285,0.4118589333928062 +fold1_WT_idx001034,test,COc1cccc(OC)c1O,MDRRGFNRRVLLGGAAAATSLSIAPEVAGAAPAAKGITARTAPAGGEVRHLKMYAEKLADGQMGYGFEKGKASVPGPLIEVNEGDTLHIEFTNTMDVRASLHVHGLDYEISSDGTAMNKSDVEPGGTRTYTWRTHKPGRRDDGTWRPGSAGYWHYHDHVVGTEHGTGGIRNGLYGPVIVRRKGDVLPDATHTIVFNDMTINNRKPHTGPDFEATVGDRVEIVMITHGEYYHTFHMHGHRWADNRTGILTGPDDPSRVIDNKITGPADSFGFQIIAGEGVGAGAWMYHCHVQSHSDMGMVGLFLVKKPDGTIPGYEPHEHGGATAKSGESGEPTGGAAAHEHEH,seq_ba92f1c57620ba15,menadione,1.5817417239393916,0.8958795382000435,1.4275101141852298,1.5199680148204309,1.762465268476182,1.8017975113773588,1.6414878154994206,1.412629815858902,1.310646641543704,1.6521185465649555,1.7281749297090423,1.5606185813586946,38.17171951143918,1.5817417239393916,0.946509132655382,0.9336810862174566,0.1553034688596293 +fold1_MD_idx001044,test,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MGLRTAKKRGLGGGGKWKREEGGGTRGRREVRPACFLQSGGRGDPGDVGGPAGNPGCSPHPRAATRPPPLPAHTPAHTPEWCGAASAEAAEPRRAGPHLCIPAPGLTKTPILEKVPRKMAAKTPSSEESGLPKLPVPPLQQTLATYLQCMRHLVSEEQFRKSQAIVQQFGAPGGLGETLQQKLLERQEKTANWVSEYWLNDMYLNNRLAPPVNSSPAVIFARQHFPGTDDQLRFAASLISGVLSYKALLDSHSIPTDCAKGQLSGQPLCMKQYYGLFSSYRLPGHTQDTLVAQNSSIMPEPEHVIVACCNQFFVLDVVINFRRLSEGDLFTQLRKIVKMASNEDERLPPIGLLTSDGRSEWAEARTVLVKDSTNRDSLDMIERCICLVCLDAPGGVELSDTHRALQLLHGGGYSKNGANRWYDKSLQFVVGRDGTCGVVCEHSPFDGIVLVQCTEHLLKHVTQSSRKLIRADSVSELPAPRRLRWKCSPEIQGHLASSAEKLQRIVKNLDFIVYKFDNYGKTFIKKQKCSPDAFIQVALQLAFYRLHRRLVPTYESASIRRFQEGRVDNIRSATPEALAFVRAVTDHKAAVPASEKLLLLKDAIRAQTAYTVMAITGMAIDNHLLALRELARAMCKELPEMFMDETYLMSNRFVLSTSQVPTTTEMFCCYGPVVPNGYGACYNPQPETILFCISSFHSCKETSSSKFAKAVEESLIDMRDLCSLLPPTESKPLATKEKATRPSQGHQP,seq_7a3e9f4141400f7c,menadiol,1.106736905365497,0.3187352644221717,0.6275855698212225,1.5215724310974332,1.6271392725352718,1.0353009376261482,0.6534929168375956,0.7819716735792828,1.8706236527167177,0.8883843046674087,1.3179620447678402,0.743336250006049,12.786064925125585,1.106736905365497,0.5645664393339119,0.3729580300060993,0.4238367283237039 +fold1_MD_idx001049,test,CC(=O)OP(=O)(O)O,MVTFLEKISERAKKLNKTIALPETEDIRTLQAAAKILERGIADIVLVGNEADIKALAGDLDLSKAKIVDPKTYEKKDEYINAFYELRKHKGITLENAAEIMSDYVYFAVMMAKLGEVDGVVSGAAHSSSDTLRPAVQIVKTAKGAALASAFFIISVPDCEYGSDGTFLFADSGMVEMPSVEDVANIAVISAKTFELLVQDVPKVAMLSYSTKGSAKSKLTEATIASTKLAQELAPDIAIDGELQVDAAIVPKVAASKAPGSPVAGKANVFIFPDLNCGNIAYKIAQRLAKAEAYGPITQGLAKPINDLSRGASDEDIVGAVAITCVQAAAQDK,seq_524f104a7fc45461,menadiol,4.198235318212168,0.2312868635263463,4.076325102776105,4.115240464988873,3.819749385962807,4.652291002606633,3.752239280712919,4.382247398932135,4.273345014694072,3.846146094116515,4.698516969166473,4.366252468165156,15784.663145449142,4.198235318212168,0.4809229288839806,0.3606670945660208,0.3181290782428593 +fold1_WT_idx001050,test,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MGALDRRGFNRRVLLGGAAVATSLSLAPEARSDAGPAQAAPGGEVRRIKLYAERLADGQMGYGLEKGRATIPGPLIELNEGDTLHIEFENTMDVRASLHVHGLDYEVSSDGTTLNKSDVEPGGTRTYTWRTHAPGRRSDGTWRAGSAGYWHYHDHVVGTEHGTGGIRKGLYGPVIVRRKGDVLPDATHTIVFNDMLINNRPAHSGPNFEATVGDRVEFVMITHGEYYHTFHMHGHRWADNRTGMLTGPDDPSQVVDNKIVGPADSFGFQVIAGEGVGAGAWMYHCHVQSHSDMGMVGLFLVKKTDGTIPGYEPHEHSGQRAEHHH,seq_661717595b895236,daunorubicin,2.094256441065196,1.8561968031027536,1.8171356176027067,1.9374840944436,2.016183390753157,1.697712901336239,1.4476193485278688,2.228596210580669,2.257672731037483,1.7475228582591442,3.041703717804417,2.7509335403066766,124.23856916884084,2.094256441065196,1.3624231365852364,1.2800490386004268,0.466552528533365 +fold1_MD_idx001055,test,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS,MVTFLEKISERAKKLNKTIALPETEDIRTLQAAAKILERGIADIVLVGNEADIKALAGDLDLSKAKIVDPKTYEKKDEYINAFYELRKHKGITLENAAEIMSDYVYFAVMMAKLGEVDGVVSGAAHSSSDTLRPAVQIVKTAKGAALASAFFIISVPDCEYGSDGTFLFADSGMVEMPSVEDVANIAVISAKTFELLVQDVPKVAMLSYSTKGSAKSKLTEATIASTKLAQELAPDIAIDGELQVDAAIVPKVAASKAPGSPVAGKANVFIFPDLNCGNIAYKIAQRLAKAEAYGPITQGLAKPINDLSQGCSDEDIVGAVAITCVQAAAQDK,seq_fb79a78832e76567,daunorubicin,3.5214302416563847,0.129965564537164,3.666879143037888,3.4803654400282604,3.527474002133593,3.613392301426981,2.979820780773246,3.3222415953562128,3.991903257458093,3.555355627066005,3.5674291044672306,3.5094411648163386,3322.2341769741984,3.5214302416563847,0.360507370988672,0.2665610715012055,0.2427153882581267 +fold1_WT_idx001064,test,COc1ccccc1O,MFPGARILATLTLALHLLHGAHAAIGPAGNMYIVNEDVSPDGFARSAVVARSVPATDPTPATASIPGVLVQGNKGDNFQLNVVNQLSDTTMLKTTSIHWHGFFQAGSSWADGPAFVTQCPVASGDSFLYNFNVPDQAGTFWYHSHLSTQYCDGLRGPFVVYDPSDPHLSLYDIDNADTVITLEDWYHIVAPQNAAIPTPDSTLINGKGRYAGGPTSPLAIINVESNKRYRFRLVSMSCDPNFTFSIDGHSLLVIEADAVNIVPITVDSIQIFAGQRYSFVLTANQAVDNYWIRANPNLGSTGFVGGINSAILRYAGATEDDPTTTSSTSTPLLETNLVPLENPGAPGPPVPGGADININLAMAFDFTTFELTINGVPFLPPTAPVLLQILSGASTAASLLPSGSIYELEANKVVEISMPALAVGGPHPFHLHGHTFDVIRSAGSTTYNFDTPARRDVVNTGTGANDNVTIRFVTDNPGPWFLHCHIDWHLEIGLAVVFAEDVTSISAPPAAWDDLCPIYNALSDNDKGGIVPS,seq_c79e408db43602ba,4-benzoylpyridine,4.117426982567331,1.283468754883728,3.989826562056933,4.263947968003823,4.568205128412429,3.776286776923361,4.840331395003608,3.664169890991548,4.212874588586621,3.9635181731329294,4.551658799211349,3.3434505433507016,13104.69696077738,4.117426982567331,1.1329028002806454,1.0454153222008415,0.4365496065642928 +fold1_MD_idx001070,test,CC(N)Cc1c[nH]c2ccccc12,MSTPSVHCLKPSPLHLPSGIPGSPGRQRRHTLPANEFRCLTPEDAAGVFEIEREAFISVSGNCPLNLDEVQHFLTLCPELSLGWFVEGRLVAFIIGSLWDEERLTQESLALHRPRGHSAHLHALAVHRSFRQQGKGSVLLWRYLHHVGAQPAVRRAVLMCEDALVPFFQRFGFHPAGPCAIVVGSLTFTEMHCSLRGHAALRRNSDR,seq_a61b404c8b397ca0,nadph,0.6687324198148252,0.4322337215871964,1.2025422384539817,1.127090675440229,0.598430228430241,1.5693197162806518,0.4943399243847285,0.8711515184804404,-0.3574425536349009,0.7382793524892663,0.31461581188793,0.1289972859356842,4.663719478254327,0.6687324198148252,0.6574448429999253,0.3827951741503856,0.5345105950627849 +fold1_MD_idx001075,test,OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,MATDRLTRVHELRERLDETLSANRNEILALLSRIEGKGKGILQHHQVIAEFEEIPEESRQKLTDGAFGEVLRSTQEAIVLPPWVALAVRPRPGVWEYLRVNVHALVVEVLQPAEYLRFKEELVDGSSNGNFVLELDFEPFTASFPRPTLNKSIGNGVQFLNRHLSAKLFHDKESLHPLLEFLRLHSVKGKTLMLNDRIQNPDALQHVLRKAEEYLGTVPPETPYSAFEHKFQEIGLERGWGDNAERVLESIQLLLDLLEAPDPCTLETFLGRIPMVFNVVILSPHGYFAQDNVLGYPDTGGQVVYILDQVRALENEMLHRIKQQGLDIVPRILIITRLLPDAVGTTCGQRLEKVFGTEHSHILRVPFRTENGIVRKWISRFEVWPYLETYTEDVAHELAKELQGKPDLIVGNYSDGNIVASLLAHKLGVTQCTIAHALEKTKYPESDIYWKKLEERYHFSCQFTADLFAMNHTDFIITSTFQEIAGSKDTVGQYESHTAFTLPGLYRVVHGIDVFDPKFNIVSPGADQTIYFPHTETSRRLTSFHTEIEELLYSSVENEEHICVLKDRSKPIIFTMARLDRVKNITGLVEWYGKNAKLRELVNLVVVAGDRRKESKDLEEKAEMKKMYSLIETYKLNGQFRWISSQMNRVRNGELYRVIADTKGAFVQPAVYEAFGLTVVEAMTCGLPTFATCNGGPAEIIVHGKSGFHIDPYHGDRAADLLVEFFEKVKVDPSHWDKISQAGLQRIEEKYTWQIYSQRLLTLTGVYGFWKHVSNLDRRESRRYLEMFYALKYRKLAESVPLAVE,seq_2588eb7bc5ee521b,nadp+,0.859301226159684,0.1687021742962492,1.01730062326848,1.0655685493162208,0.8548276532850376,0.6081402713095433,0.7126598137735211,1.0698985785779496,0.879253303494624,0.8975549525214331,0.6086167525592132,0.8791917634908181,7.232712898125672,0.859301226159684,0.4107337024110016,0.3775520052066588,0.161730200212206 +fold1_MD_idx001079,test,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O,MKDTIVLYPNLGRGHLVSMVELGKLILTHHPSLSITILILTPPTTPSTTTTTLACDSNAQYIATVTATTPSITFHRVPLAALPFNTPFLPPHLLSLELTRHSTQNIAVALQTLAKASNLKAIVIAFMNFNDPKALTENLNNNVPTYFYYTSGASTLALLLYYPTIHPTLIEKKDTDQPLQIQIPGLSTITADDFPNECKDPLSYACQVFLQIAETMMGGAGIIVNTFEAIEEEAIRALSEDATVPPPLFCVGPVISAPYGEEDKGCLSWLNLQPSQSVVLLCFGSMGRFSRAQLKEIAIGLEKSEQRFLWVVRTELGGADDSAEELSLDELLPEGFLERTKEKGMVVRDWAPQAAILSHDSVGGFVTHCGWNSVLEAVCEGVPMVAWPLYAEQKMNRMVMVKEMKVALAVNENKDGFVSSTELGDRVRELMESDKGKEIRQRIFKMKMSAAEAMAEGGTSRASLDKLAKLWKQS,seq_e9b168235d87f1eb,sinapoyl aldehyde,1.026878253194543,0.0705196958155307,1.0971278048760738,0.7848960172631683,1.122840163322812,1.3637210781028437,0.849178964713474,1.1108191503288711,1.1869655807956987,1.0928125949445544,0.8149811597338752,0.8454400178640582,10.638447462896266,1.026878253194543,0.2655554477233158,0.1930326828736607,0.1823679773373807 +fold1_WT_idx001086,test,COc1ccccc1O,MNTDRRTLLKLTAGLLLSPLARGQASFPEPPVLKSREGLLEVRLKAAPTPVTVAGREARLWTYGGSFPGPTLRVRPGDTVRLELENLLPESTNLHWHGLPISPKVDDPFLEIPPRETWSYVFTVPQDLAGTFWYHPHLHGRVAPQLFAGLAGAIVVESPVDGIPELREAEEHLLVLKDLELASGRPAAHTPMDWINGKEGNLLLVNGASRPTLRASKATLRLRLLNASNARYYRLQLEGHPLYLIASDGGFLEEPYEVPELLLAPGERAEVLVRFQKEGAFRLLALPYDRGVHMMGGMEHMGHGGMAMGTSQRPQTLLTLVAPPRPKPLPLPKALAKLPALSPNQARVTRRITFTEDMMAGRFFINGKTFDHRRVDFRGRVGDLEVWELENQGDMDHPFHLHTHPFQVLSVNGKAFPYRALKDVVNLKAKEVVRLLVPLKDLPGKTVFHCHIVEHEDRGMMGVLEVG,seq_9801682ac5a3d480,coniferaldehyde,0.0123437082202708,0.663862366690369,-0.0528591690445036,0.6069767052416233,0.5039212678459706,0.286193480320059,-0.0850325316807195,-0.7306616163609593,0.1829689881826378,-0.1175075522265004,-0.416895717263278,-0.0536667728116212,1.0288302101669142,0.0123437082202708,0.8147774952036716,0.71888972779531,0.3834839318156029 +fold1_WT_idx001092,test,COc1ccccc1O,MAKFQSLLTFITLSLVASVYASIGPVADLTISNGAVSPDGFSRQAILVNDVFPSPLITGNKGDRFQLNVIDNMTNHTMLKSTSIHWHGFFQHGTNWADGPAFVNQCPISTGHAFLYDFQVPDQAGTFWYHSHLSTQYCDGLRGPIVVYDPQDPHKSLYDVDDDSTVITLADWYHLAAKVGPAVPTADATLINGLGRSISTLNADLAVITVTKGKRYRFRLVSLSCDPNHTFSIDGHSLTVIEADSVNLKPQTVDSIQIFAAQRYSFVLNADQDVDNYWIRALPNSGTRNFDGGVNSAILRYDGAAPVEPTTTQTPSTQPLVESALTTLEGTAAPGNPTPGGVDLALNMAFGFAGGRFTINGASFTPPTVPVLLQILSGAQSAQDLLPSGSVYSLPANADIEISLPATSAAPGFPHPFHLHGHTFAVVRSAGSSTYNYANPVYRDVVSTGSPGDNVTIRFRTDNPGPWFLHCHIDFHLEAGFAVVMAEDIPDVAATNPVPQAWSDLCPTYDALSPDDQ,seq_5073d096b2f45ab8,nadph,4.2669569484630445,1.5458249565524227,4.49398674004868,4.512956676219849,3.931768404640082,4.612543370895928,5.043566275419068,3.053166121616336,4.961796990749952,4.551330585857717,4.765711193928139,2.7427431252546883,18490.853103852125,4.2669569484630445,1.2433120913722435,0.9951052704929628,0.7453794048600685 +fold1_WT_idx001096,test,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MQRRDFLKLTAAVGMASALPLWSRAVFAASRPALPIPSLLAADARNRIALRIQAGKTRFGALNATTWGYNGSLLGPALQLTQGKTVTVDITNQLAEETTLHRHGLEVPGEVDGGPQGVIAPGATRTVSFTPTQRAATCWFHPHQHGSTGRQVAMGLAGLVLIEDEESGRLLLPKQWGIDDVPVIVQDKKFTAAGEIDYQLDVMSAAVGWFGDTLLTNGALYPEHAAPRGWLRLRLLNGCNARSLNFATSDKRPLYVVASDGGLLAEPVKVDELPVLMGERFEVLVDTSDGKPFDLVTLPVSQMGMAVAPFDKPQPVLRVQPLVIPASGKLLDTLAALPALPSLTGLTQRQLQLSMDPMLDRMGLQALMEKYGDQAMAGMDHGMMGHGDMSDMGNMHHGDMSMNHGSGMEHGMSSGKGFDFHNANRINGKAFDMNEPMFAAARGQYERWVISGKGDMMLHPFHIHGTQFRILSENGKPPAAHRRGWKDTVRVEGDVSEVLVKFDHPAPKEFAYMAHCHLLEHEDTGMMLGFTV,seq_53a272abef2ad6ff,nadph,1.7325577049701948,3.245471499134589,1.9515972686497576,2.189765288712516,0.8775730500412143,1.999176070978112,1.0088535988329452,2.137570115836038,2.540095050532084,1.983730947307762,1.8033797981176392,0.8338358606938776,54.02038872131697,1.7325577049701948,1.8015192197516487,1.7082128029728822,0.5722591361386186 +fold1_MD_idx001101,test,OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,MENGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYGEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMYEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGMSTVPEVIVARHCGLRVFGFSLITNAVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLPDKAS,seq_67a58d2fe5ec4952,nadph,1.2283694569665102,0.9711790649255344,1.260824326890742,0.9836839703823982,1.883573061937772,1.213032832363375,1.2797721086605414,1.0550676117132582,1.3527883658873194,0.8363624694683167,1.095155889101596,1.3234339332597829,16.918796119218527,1.2283694569665102,0.9854841779174004,0.948300108229302,0.2681528848582996 +fold1_WT_idx001104,test,[Cu+2],MTGITRRRLLSLGAGAAFLTAIRPFDSIAQDAHMGHGAASSATATAGRPLPLPPLIEPDASGVVKLKVQTGRHSFEEGSEAASAGINGAYLGPLVRLKNGETVTLSVENGMDEETTLHWHGLFVPSVLDGGPHNLIEAGAEWKPKVTVNQPASFNWFHPHLHGNTARQAHMGIAGLMVVTDGKDAERGLPEDYGVDDIPLVLQDRRVIEGDKVYQPDIMDLMHGFRGDKLIVNGVVSPEARVPVSIVRLRILNGANARNFHVRLSDNRPLLVIASDGGFIGKPEAVERLTISPGERYEVLVDFSKGEAADLLTYGDDSGGDDLHLMRFVVDSTLRGKITAVPDRLDGPDAADEKLSVKRRSFFFDERMAENMKLMMAKPPVDPHAGHNMGNMDMSSMSGAMDHDMHGARTSADAGPALEALTSGVEMAIAGKPFDMDRIDVEAKLGSWEIWDLTTKEMPHPFHIHGASFRILSLNGKAPPAHQSGWKDTALINGKAEILVHFDREGAKSHPFMFHCHVLEHEDVGMMAQFVTV,seq_74161baf5c307262,d-glucuronate,0.6750320316146247,0.900862950052568,2.237659474236133,-0.6239702960818606,1.6688801041591446,0.6343882640035491,0.3490942268525597,0.9835790167031802,0.030302535912747,0.2907925948024695,1.7774467659198796,-0.5978523703615551,4.731861577648119,0.6750320316146247,0.94913800369207,0.1702134872350673,0.9337506727257794 +fold1_MD_idx001111,test,OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,MENGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYGEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMYEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGASTVPEVIVARHCGLRVFGFSLITNKVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLPDKAS,seq_1ee0efa28db60bd6,glyceraldehyde,1.1533747137928276,0.8275572035691301,1.3168188179819862,1.0211991265641271,1.0678485878087445,1.244416369455795,1.2607072641279466,1.0664391601013763,1.3143166884535054,0.8881437578464716,1.036398307784924,1.3174590578033998,14.235565167561091,1.1533747137928276,0.90970171131483,0.8977666387083713,0.1468750012473293 +fold1_WT_idx001114,test,COc1cccc(OC)c1O,MPDIFQQEARGWLRCGAPPFAGAVAGLTTKHGGESKGPFASLNMGLHVGDDRTDVVNNRRRLAEWLAFPLERWVCCEQVHGADIQKVTKSDRGNGAQDFATAVLGVDGLYTDEAGVLLALCFADCVPIYFVAPSAGLVGLAHAGWRGTAGGIAGHMVRLWQTREHIAPSDIYVAIGPAIGPCCYTVDDRVVDSLRPTLPPESPLPWRETSPGQYALDLKEANRLQLLAAGVPNSHIYVSERCTSCEEALFFSHRRDRGTTGRMLAFIGRREEWT,seq_76721cb176f2a6c7,glyceraldehyde,1.3535050607716437,0.8087100289283959,1.5338860512690662,0.8599026274009179,1.6521788682010097,1.2201131652052963,1.215806906547058,1.3213724798878483,1.1783269804634673,1.270395053147287,1.6088038324518277,1.6742646431426549,22.568622942383616,1.3535050607716437,0.8992830638505297,0.8647698014010066,0.246745252260828 +fold1_WT_idx001124,test,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MPDIFQQEARGWLRCGAPPFAGAVAGLTTKHGGESKGPFASLNMGLHVGDDRTVVVANRGRLAQWLSFPLERWVCCEQVHGADIRKVTKNERGNGAQDFATAVPGVDGLYTDEAEVLLALCFADCVPIYFVAPSAGLVGLAHAGWRGTAGGIAGHMVRLWQTREHIAPSDIYVAIGPAIGPCCYTVDDRVVDSLRPTLPPESPLPWRETSPGQYALDLKEANRLQLIAAGVPNSHIYVSERCTSCEEALFFSHRRDRGTTGRMLAFIGRREETA,seq_45dabf47757017c6,nadph,1.7372031329675903,1.878058127824208,1.2112644585974448,2.7026748390433446,0.8835148430834301,1.0154451859375695,1.7695979911314443,1.4836406149010473,3.164460087157861,2.496408162367656,1.2542012300609366,1.3908239173951715,54.60131886379687,1.7372031329675903,1.3704226092064475,1.15282472548424,0.7409812954025184 +fold1_WT_idx001127,test,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MDRRKFIKTSLFSALGFSVGGLSLLSCGGGGTTGSSSGQGSGTLSKQSLNIPGYFLFPDGQRVSITAKWTTLEVIPGKSTDMLVYEIDNEYNPVIFLRKGQTFSADFVNNSGEDSIIHWHGFRAPWKSDGHPYYAVKDGETYSYPDFTIIDRSGTYFYHPHPHGRTGYQVYYGLAGMIIIEDEDEDNLKQALDLEYGVIDIPLIIQDKTFDSSGQLVYNPMGHMGFWGDTILVNLTPNPYMDVERKIYRFRILNGSNARPYRLALLRGNQRMRFWVIGVEGGLLDTPKEVNEILVAPGERIDILVDFRDASVNDVIKLYNFPHNLIGMGMIGMRMGMGMERGMGMGNGMNMDMGMADNSEFEVMEFRVTKDSAYDKSIPQRLSEVTPINTDGAQVQRITLGMRRMVFTINGETWEDGYANPQDINNPKVLFEQNNGDVVIIEYVNNTGMYHPMHIHGFQFQVLERSLGPLRATDLGWKDTVIVAPMETVRIAVDMSHPYNEHQIYLLHCHILEHHDEGMMVNYRVNA,seq_b3bbdfaff6172a8d,nadph,2.848683523218256,0.555588126662979,2.8006660189864063,3.091928914348962,2.618096545360102,3.2580279456798893,1.4534759179890564,2.7320202955329527,3.4279300746520787,2.598540698623404,3.373295878723749,3.132852942285956,705.8030377548761,2.848683523218256,0.7453778415427835,0.5059042500654334,0.547402061038055 +fold1_MD_idx001130,test,O=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O,MKPYQRQFIEFALNKQVLKFGEFTLKSGRKSPYFFNAGLFNTGRDLALLGRFYAEALVDSGIEFDLLFGPAYKGIPIATTTAVALAEHHDKDLPYCFNRKEAQDHGEGGSLVGSALQGRVMLVDDVITAGTAIRESMEIIQAHGATLAGVLISLDRQERGRGEISAIQEVERDYGCKVISIITLKDLIAYLEEKPDMAEHLAAVRAYREEFGV,seq_ee76e90ee95a2887,nadph,0.4555259249297941,0.5456049178999353,0.9809620917569938,0.0208424324751647,0.0508590355436531,0.7211119292457344,0.1840922735207939,1.486599060449668,0.7594842724107789,0.2760555168486354,-0.0401048975809722,0.1153575346274916,2.85447290462512,0.4555259249297941,0.7386507414874335,0.5598189233717473,0.4818793323383282 +fold1_WT_idx001133,test,Nc1c(N=Nc2ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc2)c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3)c([O-])c12.[Na+].[Na+].[Na+].[Na+],MNLEKFVDELPIPEVAEPVKKNPRQTYYEIAMEEVFLKVHSDLPPTKLWTYNGGLPGPTIKANRNEKVKVKWMNKLPLKHFLPVDHTIHAGHHDEPEVKTVVHLHGGVTPASSDGYPEAWFSRDFEATGPFFEREVYEYPNHQQACTLWYHDHAMALTRLNVYAGLAGFYLISDAFEKSLELPKDEYDIPLMIMDRTFQEDGALFYPSRPNNTPEDSDLPDPSIVPFFCGETILVNGKVWPYLEVEPRKYRFRILNASNTRTYELHLDNDATILQIGSDGGFLPRPVHHQSFSIAPAERFDVIIDFSAYENQTIVLKNKAGCGQEVNPETDANIMQFKVTRPLKGRAAKTLRPIFKPLPPLRPSRADNERTLTLTGTQDKYGRPILLLDNQFWNDPVTENPRLGSVEVWNIVNPTRGTHPIHLHLVQFRVIDRRPFDTDIYQSTGEIVYTGPNEAPPLHEQGYKDTIQAHAGEVIRIIARFVPYSGRYVWHCHILEHEDYDMMRPMDIIQ,seq_9f736ea6ac7aea54,nadph,0.5511746826879389,0.4966122093924393,0.4726834127261965,0.7045860636499601,0.79220966752962,0.3894915718155671,0.1416453356229493,1.018329273756339,0.8477635570582618,0.450055389540915,0.7121459360932556,-0.0171633809136765,3.5577438999274213,0.5511746826879389,0.7047071798927831,0.6339660244464708,0.3077324962365464 +fold1_MD_idx001143,test,O=P([O-])([O-])OP(=O)([O-])[O-],MKPYQRQFIEFALNKQVLQFGEFTLKSGRKSPYFFNAGLFNTGRDLALLGRFYAEALVDSGIEFDLLFGPAYKGIPIATTTAVALAEHHDKDLPYCFNRKEAKDHGEGGSLVGSALQGRVMLVDDVITAGTAIRESMEIIQAHGATLAGVLISLDRQERGRGEISAIQEVERDYGCKVISIITLKDLIAYLEEKPDMAEHLAAVRAYREEFGV,seq_54ea437175428e6e,dihydroxyacetone,0.2531443934838254,0.4804888705203471,1.1991124089085314,0.0590517381432574,-0.5807514600514297,0.0316467187837563,-0.6145112866887902,0.9039810343127916,0.6546739130237651,0.5194883774794206,0.5895068781490862,-0.2307543872221341,1.7912012905752317,0.2531443934838254,0.6931730451484298,0.3704106112662098,0.585905154083611 +fold1_WT_idx001144,test,[Cu+2],MKLNRRDFVRLAAMSVFAQPVLAALPSVEEARRFRLELRPEQRNWIPQSEMPVDLWGLSDSQLTLRQGEPVEIEVVNQLPEPTTLHWHGLRIENAMDGVSGLTQEPIPPGGTFTYRFTPEDAGTFWAHSHHKTYEQLARGLYLPVVVEEKIASDTDQDILMVIDDWRVNNEGQLDSESLGSLHEWAHGGRLGNFLTINKEVQPSFTVKAGSRVRLRLLNTANARIFAVDLPEVPAWILAKDGQPLANLMQVTETVVMAPAERYDLILDIPRDAEGQLSVTMPTDRAPIEMAYLQVEGLHESERVQSPDPLPANPIEEISPDQIPDHKLVLDMTGGAMGSMTQAVYNGQQMSMQELIQHRQIWAFNGVANRPLDPLLEARSGELVEIEIINNTGWAHGMHLHGHHFKADLARYNPDLWHDTLLMDSGESSRIRFIAGKPGSWLLHCHMIEHQAAGMVSWIKVIG,seq_f68cedadb6c9fcc6,d-lactaldehyde,1.5477430101963487,0.5895581619967185,0.3069258227416379,0.6156149823334306,2.1099376346766108,1.1732694861951327,1.1263918420757977,2.49819404084578,1.5506921663124755,2.4169456208230176,2.460866236678668,1.218592269280934,35.29742386910341,1.5477430101963487,0.7678269088777225,0.1588232884738196,0.7512212224338982 +fold1_WT_idx001152,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MKVIVLGSSHGGYEAVEELLNLHPDAEIQWYEKGDFISFLSCGMQLYLEGKVKDVNSVRYMTGEKMESRGVNVFSNTEITAIQPKEHQVTVKDLVSGEERVENYDKLIISPGAVPFELDIPGKDLDNIYLMRGRQWAIKLKQKTVDPEVNNVVVIGSGYIGIEAAEAFAKAGKKVTVIDILDRPLGVYLDKEFTDVLTEEMEANNITIATGETVERYEGDGRVQKIVTDKNAYDADLVVVAVGVRPNTAWLKGTLELHPNGLIKTDEYMRTSEPDVFAVGDATLIKYNPADTEVNIALATNARKQGRFAVKNLEEPVKPFPGVQGSSGLAVFDYKFASTGINEVMAQKLGKETKAVTVVEDYLMDFNPDKQKAWFKLVYDPETTQILGAQLMSKADLTANINAISLAIQAKMTIEDLAYADFFFQPAFDKPWNIINTAALEAVKQER,seq_5cf7ce32499881c8,p-nitrobenzaldehyde,-0.3314547495905218,0.2576905938831855,-0.2563545315124375,-0.3379758217966438,-0.5058972329089625,-0.7231329987802028,-0.3417665865724965,-0.4153441632279288,0.1080998422513692,-0.4266240605235102,-0.4224717637657026,0.0069198209312969,0.466170997188192,-0.3314547495905218,0.5076323412502256,0.4533421102565755,0.2284108687241051 +fold1_WT_idx001153,test,CC1=CC(=O)c2c(O)cccc2C1=O,MKVIVLGSSHGGYEAVEELLNLHPDAEIQWYEKGDFISFLSCGMQLYLEGKVKDVNSVRYMTGEKMESRGVNVFSNTEITAIQPKEHQVTVKDLVSGEERVENYDKLIISPGAVPFELDIPGKDLDNIYLMRGRQWAIKLKQKTVDPEVNNVVVIGSGYIGIEAAEAFAKAGKKVTVIDILDRPLGVYLDKEFTDVLTEEMEANNITIATGETVERYEGDGRVQKIVTDKNAYDADLVVVAVGVRPNTAWLKGTLELHPNGLIKTDEYMRTSEPDVFAVGDATLIKYNPADTEVNIALATNARKQGRFAVKNLEEPVKPFPGVQGSSGLAVFDYKFASTGINEVMAQKLGKETKAVTVVEDYLMDFNPDKQKAWFKLVYDPETTQILGAQLMSKADLTANINAISLAIQAKMTIEDLAYADFFFQPAFDKPWNIINTAALEAVKQER,seq_5cf7ce32499881c8,p-nitrobenzaldehyde,-0.18697571369607,0.4920750251193849,0.3349397773307176,-0.1266326791261945,-0.0369898544792324,-1.0609429130376054,-0.0800253883245897,0.1465407869802524,0.0977834003365846,-0.5610670133552634,-0.5558421551412246,-0.0275210981441452,0.6501660474450047,-0.18697571369607,0.7014805949699428,0.5790688092306544,0.3959221379205473 +fold1_WT_idx001156,test,O=C1C(Cl)=C(Cl)C(=O)c2ccccc21,MKVIVLGSSHGGYEAVEELLNLHPDAEIQWYEKGDFISFLSCGMQLYLEGKVKDVNSVRYMTGEKMESRGVNVFSNTEITAIQPKEHQVTVKDLVSGEERVENYDKLIISPGAVPFELDIPGKDLDNIYLMRGRQWAIKLKQKTVDPEVNNVVVIGSGYIGIEAAEAFAKAGKKVTVIDILDRPLGVYLDKEFTDVLTEEMEANNITIATGETVERYEGDGRVQKIVTDKNAYDADLVVVAVGVRPNTAWLKGTLELHPNGLIKTDEYMRTSEPDVFAVGDATLIKYNPADTEVNIALATNARKQGRFAVKNLEEPVKPFPGVQGSSGLAVFDYKFASTGINEVMAQKLGKETKAVTVVEDYLMDFNPDKQKAWFKLVYDPETTQILGAQLMSKADLTANINAISLAIQAKMTIEDLAYADFFFQPAFDKPWNIINTAALEAVKQER,seq_5cf7ce32499881c8,p-nitrobenzaldehyde,-0.3472272760269788,0.7221870466667342,0.3142540809887911,0.0506302807820311,0.0966303768794176,-1.9794939330451,-0.4626113617875173,0.0117355064978083,0.2542622993553862,-0.5492973819526269,-0.4556963042608678,-0.7526863237271105,0.4495445366029151,-0.3472272760269788,0.849815889864819,0.5517033457290339,0.6463825995322927 +fold1_WT_idx001165,test,OO,MSFKTLSALALALGAAVQFASAAVPLVQKRATCDDGRTTANAACCILFPILDDIQENLFDGAQCGEEVHESLRLTFHDAIGFSPTLGGGGADGSIIAFDTIETNFPANAGIDEIVSAQKPFVAKHNISAGDFIQFAGAVGVSNCPGGVRIPFFLGRPDAVAASPDHLVPEPFDSVDSILARMGDAGFSPVEVVWLLASHSIAAADKVDPSIPGTPFDSTPGVFDSQFFIETQLKGRLFPGTADNKGEAQSPLQGEIRLQSDHLLARDPQTACEWQSMVNNQPKIQNRFAATMSKMALLGQDKTKLIDCSDVIPTPPALVGAAHLPAGFSLSDVEQACAATPFPALTADPGPVTSVPPVPGS,seq_af89ce6ba7fbdc46,16-ketoestrone,2.132205359166478,0.0616455966945999,1.8765631209143447,2.160854366811398,2.188993092204154,2.1639870140839235,1.9505341557597675,2.167646592976916,2.226900739962682,2.292218578927496,2.105497604212119,2.188858325811981,135.58303746203975,2.132205359166478,0.248285313086779,0.2175528697736339,0.1196509320810171 +fold1_WT_idx001179,test,OO,MNPSLNAFRPGRLLVAASLTASLLSLSVQAATLTRDNGAPVGDNQNSQTAGPNGSVLLQDVQLLQKLQRFDRERIPERVVHARGTGAHGEFVASADISDLSMAKVFRKGEKTPVFVRFSAVVHGNHSPETLRDPRGFATKFYTADGNWDLVGNNFPTFFIRDAIKFPDMVHAFKPDPRSNLDDDSRRFDFFSHVPEATRTLTLLYSNEGTPASYREMDGNSVHAYKLVNARGEVHYVKFHWKSLQGQKNLDPKQVAEVQGRDYSHMTNDLVSAIRKGDFPKWDLYIQVLKPEDLAKFDFDPLDATKIWPGIPERKIGQMVLNRNVDNFFQETEQVAMAPSNLVPGIEPSEDRLLQGRLFAYADTQMYRVGANGLGLPVNRPRSEVNTVNQDGALNAGHSTSGVNYQPSRLDPREEQASARYVRTPLSGTTQQAKIQREQNFKQTGELFRSYGKKDQADLIASLGGALAITDDESKYIMLSYFYKADSDYGTGLAKVAGADLQRVRQLAAKLQD,seq_9746bdb7103dc229,1-butanol,4.97781272825438,0.1027680677281708,4.585155657331437,4.789495721621307,5.1589951324648,5.3703494144975545,5.09961158985083,5.266762097416482,5.03821420966585,4.835483783229061,4.78908356521602,4.844976111250454,95019.49725560712,4.97781272825438,0.3205745899602318,0.2180891701424318,0.2349578293965881 +fold1_WT_idx001194,test,OO,MKTQTKVMGGHVLLTVFTLCMLCSAVRAQLSPDIYAKSCPNLLQIVRDQVKIALKAEIRMAASLIRLHFHDCFVNGCDASVLLDGTNSEKLAIPNVNSVRGFEVIDTIKAAVENACPGVVSCADILTLAARDSVYLSGGPQWRVALGRKDGLVANQSSANNLPSPFEPLDAIIAKFAAVGLNVTDVVALSGAHTFGQAKCDLFSNRLFNFTGAGTPDSTLETTLLSDLQTVCPIGGNGNKTAPLDRNSTDAFDNNYFKNLLEGKGLLSSDQILFSSDLAVNTTKRLVEAYSRSQYLFFRDFTCSMIRMGSLVNGASGEVRTNCRVIN,seq_7b7d228555700108,nad+,2.415693098990405,0.500315324369561,2.062034100045345,3.2604877555774703,2.006684796840467,3.142139589939074,2.1028086417185485,3.381779696622166,2.423624563652236,2.492924824099705,1.293237882026661,1.9912091393823697,260.4312521275503,2.415693098990405,0.7073297140439959,0.3149679757767166,0.6333328497754389 +fold1_WT_idx001200,test,O=N[O-],QLNATFYSGTCPNASAIVRSTIQQAFQSDTRIGASLIRLHFHDCFVDGCDASILLDDSGSIQSEKNAGPNANSARGFNVVDNIKTALENTCPGVVSCSDILALASEASVSLTGGPSWTVLLGRRDSLTANLAGANSAIPSPFEGLSNITSKFSAVGLNTNDLVALSGAHTFGRARCGVFNNRLFNFSGTNGPDPTLNSTLLSSLQQLCPQNGSASTITNLDLSTPDAFDNNYFANLQSNNGLLQSDQELFSTLGSATIAVVTSFASNQTLFFQAFAQSMINMGNISPLTGSNGEIRLDCKKVDGS,seq_dfeac7cf46ca6575,imp,0.8954604888428108,0.5461822693859426,1.7702684415001808,0.4467928493472252,0.1021802657721436,1.1927632459057684,0.7245781357712119,0.8652589947382414,1.2035814066879456,-0.237000187883151,1.0595713951352277,1.8266103414533144,7.86068673095154,0.8954604888428108,0.7390414530903815,0.3841949526817804,0.6313291595671683 +fold1_MD_idx001201,test,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MSKAIKYYYDFLSQPSRALWIAMKLGKTPFEDCPVALRKQEQLTDEYRSINRFQKVPAIVDGKFQLGESVSIVRYLADKGVFSEQLYPKTLEERARVDEFLEWQHFNVRLVCSLFFRQVWLLPAKGLAPAPKPEAVKKLIKDVESNLGLLERLWLEKDFLVGDKLTVADIFGSSEINQMKLCQYNVNEKQFPKVAKWMERVRDATNPYYDEAHSFVYKTSQQAVKAKN,seq_5bedb68d70ce23e2,imp,0.3258244595346605,0.3134224568469796,0.7714533928843387,0.0892303592581295,1.1143941769863313,0.3411390810999702,-0.3212783155357089,1.0233441873149696,-0.1529721985894973,-0.1333142078788055,0.4566779393484643,0.0695701804584136,2.1175050733524445,0.3258244595346605,0.5598414568848752,0.2880046354513124,0.4800789380982426 +fold1_WT_idx001204,test,N[C@@H](CO)Cc1ccc(O)cc1,MHSPSSTSFTWILITLGCLAFYASLSDAQLTPTFYDTSCPNVSNIVRDIIINELRSDPRITASILRLHFHDCFVNGCDASILLDNTTSFLTEKDALGNANSARGFPTVDRIKAAVERACPRTVSCADVLTIAAQQSVNLAGGPSWRVPLGRRDSLQAFLDLANANLPAPFFTLPQLKDAFAKVGLDRPSDLVALSGGHTFGKNQCRFIMDRLYNFSNTGLPDPTLNTTYLQTLRQQCPLNGNQSVLVDFDLRTPTVFDNKYYVNLKEQKGLIQSDQELFSSPNATDTIPLVRSFADGTQKFFNAFVEAMNRMGNITPLTGTQGEIRLNCRVVNSNSLLHDIVEVVDFVSSM,seq_4e67c46c174a689f,h2o,2.3152801520612054,0.2797189122945864,2.466324026915193,2.3802958258776346,2.9218093688946394,2.416838802295199,1.8730794842706184,2.649555994222873,2.0658610677486893,2.480141610185899,2.073119356876364,1.8257759833249465,206.67129085821816,2.3152801520612054,0.5288845926046498,0.4119501003139659,0.3316866399870514 +fold1_WT_idx001209,test,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MVSQETIKHVKDLIAENEIFVASKTYCPYCHAALNTLFEKLKVPRSKVLVLQLNDMKEGADIQAALYEINGQRTVPNIYINGKHIGGNDDLQELRETGELEELLEPILAN,seq_3d0e8781df5bb576,3-acetylpyridine-adenine dinucleotide,0.4145631856885373,0.5190513093515366,0.28217226998652,0.3823074787975318,-1.0210890595506346,0.5334966726003045,0.5078562475802372,1.1256705932311923,0.8338556032243916,0.4995926807338259,0.4174644997354428,0.5843048705465617,2.5975456319283072,0.4145631856885373,0.7204521561849452,0.4868745855625574,0.5310409092384734 +fold1_MD_idx001211,test,C=C(C)CCOP(=O)(O)OP(=O)(O)O,MEAKIDELINNDPVWSSQNESLISKPYNHILLKPGKNFRLNLIVQINRVMNLPKDQLAIVSQIVELLHNSSLLIDDIEDNAPLRRGQTTSHLIFGVPSTINTANYMAFRAMQLVSQLTTKEPLYHNLITIFNEELINLARGQGLDIYWRDFLPEIIPTQEMYLNMVMNKTGGLFRLTLRLMEALSPSSHHGHSLVPFINLLGIIYQIRDDYLNLKDFQMSSEKGFAEDITEGKLSFPIVHALNFTKTKGQTEQHNEILRILLLRTSDKDIKLKLIQILEFDTNSLAYTKNFINQLVNMIKNDNENKYLPDLASHSDTATNLHDELLYIIDHLSEL,seq_90cfd47f3e3befe8,nad+,-1.5614200399086458,0.2138398029761861,-1.5680289638890894,-1.2645503653387342,-1.5250493257724416,-1.0538111352389672,-1.240975496357522,-2.6630507561194534,-1.5226537661252992,-1.6929191178755074,-1.6564898226286098,-1.4266716497408307,0.027452377361627,-1.5614200399086458,0.4624281598001857,0.2071154159256293,0.4134525455988143 +fold1_WT_idx001221,test,O=O,MPVDKNLRDLEPGIHTDLEGRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQHQTSELWLKLLAHELRAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVLETLTPSEYMGFRDVLGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAGQARLREVLEAPSLYEEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPVFERIYENTDRYWREYSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTGGSSGVGFLQQALALTFFPELFDVRTSVGVDNRPPQGSADAGKR,seq_3110aed126d649f5,tropinone,1.547498023792511,0.0210581809134211,1.6900197295150026,1.3894430343037107,1.4814157261977932,1.541076161531918,1.5168307427233771,1.5121818492156658,1.6567536153283775,1.5935358942631423,1.5029824764770363,1.5907410083690814,35.27751813520088,1.547498023792511,0.1451143718362213,0.1186525636796116,0.0835448983821083 +fold1_MD_idx001222,test,C=C(C)CCOP(=O)(O)OP(=O)(O)O,MMLSATQPLSEKLPAHGCRHVAIIMDGNGRWAKKQGKIRAFGHKAGAKSVRRAVSFAANNGIEALTLYAFSSENWNAPAQEVSALMELFVWALDSEVKSLHRHNVRLRIIGDTSRFNSRLQERIRKSEALTAGNTGLTLNIAANYGGRWDIVQGVRQLAEKVQQGNLQPDQIDEEMLNQHVCMHELAPVDLVIRTGGEHRISNFLLWQIAYAELYFTDVLWPDFDEQDFEGALNAFANRERRFGGTEPGDETA,seq_2b14b82a8c20aca8,nadph,0.5636141453295765,0.075942111452663,0.3716926113774224,0.5076492245209692,0.8322795202137878,0.1549916840847136,0.5276892854128656,0.6727002358032438,0.6122193665436318,0.7863934160951683,0.4780295109638949,0.6924965982800688,3.661121529272185,0.5636141453295765,0.2755759631257106,0.1977834445676536,0.1918953373785222 +fold1_WT_idx001222,test,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MPVDKNLRDLEPGIHTDLEGRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQHQTSELWLKLLAHELRAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVLETLTPSEYMGFRDVLGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAGQARLREVLEAPSLYEEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPVFERIYENTDRYWREYSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTGGSSGVGFLQQALALTFFPELFDVRTSVGVDNRPPQGSADAGKR,seq_3110aed126d649f5,nadph,1.5847144741200083,0.1463391469287174,1.5928643995791896,1.248654598437099,1.87816788529642,1.5417535740020951,1.7558079578907253,1.5076156555272102,1.6910279412622038,1.3405389711014768,1.5720935666825029,1.718620191421163,38.43390161870956,1.5847144741200083,0.382543000104194,0.3373717235439748,0.1803315476606499 +fold1_WT_idx001227,test,Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1,MFSAGHKIKGTVVLMPKNELEVNPDGSAVDNLNAFLGRSVSLQLISATKADAHGKGKVGKDTFLEGINTSLPTLGAGESAFNIHFEWDGSMGIPGAFYIKNYMQVEFFLKSLTLEAISNQGTIRFVCNSWVYNTKLYKSVRIFFANHTYVPSETPAPLVSYREEELKSLRGNGTGERKEYDRIYDYDVYNDLGNPDKSEKLARPVLGGSSTFPYPRRGRTGRGPTVTDPNTEKQGEVFYVPRDENLGHLKSKDALEIGTKSLSQIVQPAFESAFDLKSTPIEFHSFQDVHDLYEGGIKLPRDVISTIIPLPVIKELYRTDGQHILKFPQPHVVQVSQSAWMTDEEFAREMIAGVNPCVIRGLEEFPPKSNLDPAIYGDQSSKITADSLDLDGYTMDEALGSRRLFMLDYHDIFMPYVRQINQLNSAKTYATRTILFLREDGTLKPVAIELSLPHSAGDLSAAVSQVVLPAKEGVESTIWLLAKAYVIVNDSCYHQLMSHWLNTHAAMEPFVIATHRHLSVLHPIYKLLTPHYRNNMNINALARQSLINANGIIETTFLPSKYSVEMSSAVYKNWVFTDQALPADLIKRGVAIKDPSTPHGVRLLIEDYPYAADGLEIWAAIKTWVQEYVPLYYARDDDVKNDSELQHWWKEAVEKGHGDLKDKPWWPKLQTLEDLVEVCLIIIWIASALHAAVNFGQYPYGGLIMNRPTASRRLLPEKGTPEYEEMINNHEKAYLRTITSKLPTLISLSVIEILSTHASDEVYLGQRDNPHWTSDSKALQAFQKFGNKLKEIEEKLVRRNNDPSLQGNRLGPVQLPYTLLYPSSEEGLTFRGIPNSISI,seq_07f06fe435587bbd,epitestosterone,-0.0433499150355986,0.5650480398034359,-0.3243935575546327,0.3642753376904206,-0.4011791710953337,-0.1289379303717924,0.944057420183222,-0.4749006643334038,0.0335672641954611,0.5922133702194987,-0.4826725576302156,-0.5555286616592104,0.9050031377659478,-0.0433499150355986,0.7516967738413115,0.569523638476472,0.4906025530100272 +fold1_WT_idx001235,test,O=[N+]([O-])c1ccc(O)c(O)c1,MKKGVLRPGHIQLRVLNLESALAHYRDLLGLIEVDRDDFGRVYLKAWTEVDKFSLVLREADEPGMDFMGFKVVDEDALRQLERDLMAYGCAVEQLPAGELNSCGRRVRFQAPSGHHFELYADKEYTGKWGVNEVNPEAWPRDLKGMAAVRFDHALMYGDELPATYDLFTKVLGFYLAEQVLDENGTRVAQFLSLSTKAHDVAFIHHPEKGRLHHVSFHLETWEDVLRAADLISMTDTSIDIGPTRHGLTHGKTIYFFDPSGNRNEVFCGGDYNYPDHKPVTWTTDQLGKAIFYHDRILNERFMTVLT,seq_d65afb3956cd8553,nadp+,0.4922757234691898,0.4197715062982929,0.2463280399071187,-0.2538479760766122,0.4878304589962941,0.2625470011525994,0.7159073108551696,0.2767575453203349,1.0794368937658234,1.660706597067798,0.1452963610770287,0.3017950026263443,3.106531226637176,0.4922757234691898,0.6478977591397372,0.3955506892251921,0.5131385373870962 +fold1_MD_idx001244,test,[S-2],MASRIAKDVTELIGNTPLVYLNNVAEGCVGRVAAKLEMMEPCSSVKDRIGFSMISDAEKKGLIKPGESVLIEPTSGNTGVGLAFTAAAKGYKLIITMPASMSTERRIILLAFGVELVLTDPAKGMKGAIAKAEEILAKTPNGYMLQQFENPANPKIHYETTGPEIWKGTGGKIDGFVSGIGTGGAITGAGKYLKEQNANVKLYGVEPVESAILSGGKPGPHKIQGIGAGFIPSVLNVDLIDEVVQVSSDESIDMARQLALKEGLLVGISSGAAAAAAIKLAQRPENAGKLFVAIFPSFGERYLSTVLFDATRKEAEAMTFEA,seq_6035b73d1e58eb44,"17alpha,21-dihydroxy-5beta-pregnane-3,11,20-trione",0.5420780634179876,1.0253275037839735,0.8938895925977804,-0.049487821151155,0.9788363461755276,1.078455660161705,0.4777535133710684,2.5243589110215137,-0.1875724503293386,-1.2562061873034995,0.3528136798179416,0.607939389818332,3.483999334817652,0.5420780634179876,1.012584566238284,0.3951132647494981,0.9323159399060847 +fold1_MD_idx001246,test,[S-2],MASRIAKDVTELIGNTPLVYLNNVAEGCVGRVAAKLEMMEPCSSVKDRIGFSMISDAEKKGLIKPGESVLIEPTAGNTGVGLAFTAAAKGYKLIITMPASMSTERRIILLAFGVELVLTDPAKGMKGAIAKAEEILAKTPNGYMLQQFENPANPKIHYETTGPEIWKGTGGKIDGFVSGIGTGGTITGAGKYLKEQNANVKLYGVEPVESAILSGGKPGPHKIQGIGAGFIPSVLNVDLIDEVVQVSSDESIDMARQLALKEGLLVGISSGAAAAAAIKLAQRPENAGKLFVAIFPSFGERYLSTVLFDATRKEAEAMTFEA,seq_61657e48ff819068,"5beta-androstane-3,17-dione",0.4177912485613072,1.1054618522037312,0.7016828922138487,-0.2171883347306206,0.6414007660857199,1.0564092708224957,0.3002809942094785,2.5315991981440344,-0.2503981553541684,-1.4305199015828651,0.3409226094744614,0.5037231463306875,2.6169248339636537,0.4177912485613072,1.0514094598222574,0.418924076324245,0.9643466547251612 +fold1_WT_idx001246,test,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,MKTLCTHSLPKEKMPYLLRSGEGERYLFGRQVATVMANGRSTGDLFEIVLLSGGKGDAFPLHVHKDTHEGILVLDGKLELTLDGERYLLISGDYANIPAGTPHSYRMQSHRTRLVSYTMKGNVAHLYSVIGNPYDHAEHPPYASEEVSNERFAEAAAVADIVFLDEAKPACSAKLAELTELPDGAVPYVLESGEGDRLLTGDQLHRIVAAQKNTDGQFIVVSSEGPKGDRIVDHYHEYHTETFYCLEGQMTMWTDGQEIQLNPGDFLHVPANTVHSYRLDSHYTKMVGVLVPGLFEPFFRTLGDPYEGHIFPCEPQALRFDRILQNIEALDLKVMKP,seq_849e49a0e64257c8,"5beta-androstane-3,17-dione",1.4288193647122605,0.0264285807501454,1.4542966005610234,1.4157422730372495,1.5734927004255974,1.547572299469023,1.3953309829506773,1.4138855800416148,1.42682663474094,1.3257792165886644,1.3075925914235142,1.4276747678843016,26.842277676344708,1.4288193647122605,0.162568695480235,0.1420458027007297,0.0790668747659268 +fold1_MD_idx001247,test,[S-2],MASRIAKDVTELIGNTPLVYLNNVAEGCVGRVAAKLEMMEPCSSVKDRIGFSMISDAEKKGLIKPGESVLIEPTTGNTGVGLAFTAAAKGYKLIITMPASMSTERRIILLAFGVELVLTDPAKGMKGAIAKAEEILAKTPNGYMLQQFENPANPKIHYETTGPEIWKGTGGKIDGFVSGIGTGGTITGAGKYLKEQNANVKLYGVEPVESAILSGGKPGPHKIQGIGAGFIPSVLNVDLIDEVVQVSSDESIDMARQLALKEGLLVGISSGAAAAAAIKLAQRPENAGKLFVAIFPSFGERYLSTVLFDATRKEAEAMTFEA,seq_0a298c840759fd86,"5beta-androstane-3,17-dione",0.4141924972999556,1.032545033106078,0.7064962902327439,-0.1996922754344409,0.831959512193997,0.9778665472014094,0.3096200565405852,2.4485256134993043,-0.2912890635800232,-1.348110501415575,0.328011790187107,0.3785370035744489,2.595329464713404,0.4141924972999556,1.0161422307463055,0.4011652343698953,0.9336013538116924 +fold1_WT_idx001249,test,CCCCC[C@@H](/C=C/C=C\CCCCCCCC(=O)O)OO,MGRYRIRVATGAWLFSGSYNRVQLWLVGTRGEAELELQLRPARGEEEEFDHDVAEDLGLLQFVRLRKHHWLVDDAWFCDRITVQGPGACAEVAFPCYRWVQGEDILSLPEGTARLPGDNALDMFQKHREKELKDRQQIYCWATWKEGLPLTIAADRKDDLPPNMRFHEEKRLDFEWTLKAGALEMALKRVYTLLSSWNCLEDFDQIFWGQKSALAEKVRQCWQDDELFSYQFLNGANPMLLRRSTSLPSRLVLPSGMEELQAQLEKELQNGSLFEADFILLDGIPANVIRGEKQYLAAPLVMLKMEPNGKLQPMVIQIQPPNPSSPTPTLFLPSDPPLAWLLAKSWVRNSDFQLHEIQYHLLNTHLVAEVIAVATMRCLPGLHPIFKFLIPHIRYTMEINTRARTQLISDGGIFDKAVSTGGGGHVQLLRRAAAQLTYCSLCPPDDLADRGLLGLPGALYAHDALRLWEIIARYVEGIVHLFYQRDDIVKGDPELQAWCREITEVGLCQAQDRGFPVSFQSQSQLCHFLTMCVFTCTAQHAAINQGQLDWYAWVPNAPCTMRMPPPTTKEDVTMATVMGSLPDVRQACLQMAISWHLSRRQPDMVPLGHHKEKYFSGPKPKAVLNQFRTDLEKLEKEITARNEQLDWPYEYLKPSCIENSVTI,seq_f2b7e56a5de014d4,3beta-hydroxyandrost-5-en-17-one,0.3245808467054264,0.1470475295086031,0.0863132387544888,0.251714568062469,0.3255783865457049,0.3898031755843331,0.3247842594178044,0.1493831146227019,0.8466145989710433,0.5064485603982297,-0.0898245461023327,0.4549931107998222,2.111450219236637,0.3245808467054264,0.3834677685394211,0.2964980306085635,0.2431798662592082 +fold1_WT_idx001250,test,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-],MGLYRIRVSTGASLYAGSNNQVQLWLVGQHGEAALGKRLWPARGKETELKVEVPEYLGPLLFVKLRKRHLLKDDAWFCNWISVQGPGAGDEVRFPCYRWVEGNGVLSLPEGTGRTVGEDPQGLFQKHREEELEERRKLYRWGNWKDGLILNMAGAKLYDLPVDERFLEDKRVDFEVSLAKGLADLAIKDSLNVLTCWKDLDDFNRIFWCGQSKLAERVRDSWKEDALFGYQFLNGANPVVLRRSAHLPARLVFPPGMEELQAQLEKELEGGTLFEADFSLLDGIKANVILCSQQHLAAPLVMLKLQPDGKLLPMVIQLQLPRTGSPPPPLFLPTDPPMAWLLAKCWVRSSDFQLHELQSHLLRGHLMAEVIVVATMRCLPSIHPIFKLIIPHLRYTLEINVRARTGLVSDMGIFDQIMSTGGGGHVQLLKQAGAFLTYSSFCPPDDLADRGLLGVKSSFYAQDALRLWEIIYRYVEGIVSLHYKTDVAVKDDPELQTWCREITEIGLQGAQDRGFPVSLQARDQVCHFVTMCIFTCTGQHASVHLGQLDWYSWVPNAPCTMRLPPPTTKDATLETVMATLPNFHQASLQMSITWQLGRRQPVMVAVGQHEEEYFSGPEPKAVLKKFREELAALDKEIEIRNAKLDMPYEYLRPSVVENSVAI,seq_89dc31319810b0d0,3beta-hydroxyandrost-5-en-17-one 3-sulfate,0.4650210997979798,0.2206391639913348,0.1393614182453375,0.5433419294354439,0.6732237858315822,0.3446712535365981,0.4259699996069174,0.5863180367720754,0.8109277372488491,1.01854624889097,-0.325144370465713,0.4329949588777374,2.9175687579526874,0.4650210997979798,0.4697224329232475,0.3112401393533349,0.3518078163524105 +fold1_WT_idx001258,test,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MALSKISPTEGSRRILEDHHIDEDVGFALPHPLVELPDAYSPWVLVARNLPVLIENGQLREEVEKLPTLSTDGLRGHRLQRLAHLALGYITMAYVWNRGDDDVRKVLPRNIAVPYCELSEKLGLPPILSYADCVLANWKKKDPNGPMTYENMDILFSFPGGDCDKGFFLVSLLVEIAASPAIKAIPTVSSAVERQDLKALEKALHDIATSLEKAKEIFKRMRDFVDPDTFFHVLRIYLSGWKCSSKLPEGLLYEGVWDTPKMFSGGSAGQSSIFQSLDVLLGIKHEAGKESPAEFLQEMREYMPPAHRNFLFFLESAPPVREFVISRHNEDLTKAYNECVNGLVSVRKFHLAIVDTYIMKPSKKKPTDGDKSEEPSNVESRGTGGTNPMTFLRSVKDTTEKALLSWP,seq_8ff615cad7527de9,(1s)-(+)-camphorquinone,0.2046406071350839,1.4656179241052345,0.9621935778831298,-0.0725539594342387,-0.1027833044310356,-0.037442788907244,0.959727817564474,-0.7908718587917131,-0.03806768724084,0.5992597379522487,0.1188015867515991,0.448142950004459,1.601919201586094,0.2046406071350839,1.2106270788749252,1.095894475287054,0.5144251385192475 +fold1_MD_idx001259,test,C=C(C)CCOP(=O)(O)OP(=O)(O)O,MTGLYELVWRVLHALLCLHRTLTSWLRVRFGTWNWIWRRCCRAASAAVLAPLGFTLRKPPAVGRNRRHHRHPRGGSCLAAAHHRMRWRADGRSLEKLPVHMGLVITEVEQEPSFSDIASLVVWCMAVGISYISVYDHQGIFKRNNSRLMDEILKQQQELLGLDCSKYSPEFANSNDKDDQVLNCHLAVKVLSPEDGKADIVRAAQDFCQLVAQKQKRPTDLDVDTLASLLSSNGCPDPDLVLKFGPVDSTLGFLPWHIRLTEIVSLPSHLNISYEDFFSALRQYAACEQHLGK,seq_af1a16da7820c063,"9,10-phenanthroquinone",-0.2620210219287383,1.148002472676802,0.2882912112134288,-0.0575402871360258,-0.4123740312947469,-0.0702767555115876,-0.9603365688762444,0.8801425751981056,1.435128294228091,-1.7057230191764514,-2.0179800319747554,0.0004583940428031,0.5469894853475993,-0.2620210219287383,1.071448772773016,0.3416044317806725,1.0155337930687516 +fold1_MD_idx001263,test,C=C(C)CCOP(=O)(O)OP(=O)(O)O,MNLEKINELTAQDMAGVNAAILEQLNSDVQLINQLGYYIVSGGGKRIRPMIAVLAARAVGYEGNAHVTIAALIEFIHTATLLHDDVVDESDMARGKATANAAFGNAASVLVGDFIYTRAFQMMTSLGSLKVLEVMSEAVNVIAEGEVLQLMNVNDPDITEENYMRVIYSKTARLFEAAAQCSGILAGCTPEEEKGLQDYGRYLGTAFQLIDDLLDYNADGEQLGKNVGDDLNEGKPTLPLLHAMHHGTPEQAQMIRTAIEQGNGRHLLEPVLEAMNACGSLEWTRQRAEEEADKAIAALQVLPDTPWREALIGLAHIAVQRDR,seq_d609aed395e196a0,4-nitroacetophenone,0.4728393389338196,0.0707353749003568,0.323989585267648,0.3116844190763359,0.308484836171388,0.5127975493484567,0.5893122874138195,0.6277495024455022,0.3474555470906101,0.2326258286031441,0.8996686216541726,0.5746252122671183,2.970566909473386,0.4728393389338196,0.2659612281900443,0.1808555217840994,0.1950042439039672 +fold1_WT_idx001264,test,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MRYTPEVSLDEYGVSLQNGFLPHSPPLKTMESPYYWPWEHIVSDLPDHIRFRTIRQAVETLPVLSTSKLQGEPEWRRAYLLLAYLTHAYIWGGEKPKDVLPPAISSPFLEVSSHLELPPCATYAALNLWNYATSDPNADLTDPDLLSVTASFTGTKDEEWFLMISVALEAKGAQLIPLMLDTIHAVSIDDAQLACDSLLALSEGLKELRKLLERMYEKNRPSVFYHQLRPLLAGSKNMASAGLPNGVFYDIGDGQGQWHQYSGGSNAQSSLIQTFDIFLGVEHIATGGMKTNDAVQPRAKNGFMQEMRNYMPGPHRRFLEMLTRVSNVRAYALSHKANSPIRDAYNAAVMSLGVFRDSHIQIVTRYIIMAAKAKPPTNESTQVNLATSTTTHMRDKNEKLTGGIHGTGGTDLIPFLKQTRDTTKATASYD,seq_6e4df0e0c66560ac,4-nitroacetophenone,1.7169875102555436,0.8209405585584153,2.055609472835895,1.3373252153471675,1.0422742530230673,2.2380981860854874,0.6771112989528123,0.7025375896242829,2.2814465172027147,2.7168476884047084,1.7245283798916031,2.3940965011876987,52.11797224385829,1.7169875102555436,0.906057701561228,0.5776230609080372,0.6980631476203605 +fold1_MD_idx001285,test,NCCCC(=O)O,MNSNKELMQRRSQAIPRGVGQIHPIFADRAENCRVWDVEGREYLDFAGGQAVLNTGHLHPKVVAAVEAQLKKLSHTCFQVLAYEPYLELCEIMNQKVPGDFAKKTLLVTTGSEAVENAVKIARAATKRSGTIAFSGAYHGRTHYTLALTGKVNPYSAGMGLMPGHVYRALYPCPLHGISEDDAIASIHRIFKNDAAPEDIAAIVIEPVQGEGGFYASSPAFMQRLRALCDEHGIMLIADEVQSGAGRTGTLFAMEQMGVAPDLTTFAKSIAGGFPLAGVTGRAEVMDAVAPGGLGGTYAGNPIACVAALEVLKVFEQENLLQKANDLGQKLKDGLLAIAEKHPEIGDVRGLGAMIAIELFEDGDHNKPDAKLTAEIVARARDKGLILLSCGPYYNVLRILVPLTIEDAQIRQGLEIISQCFDEAKQ,seq_9c31ffb26b9b0cf5,nadph,1.4352764875301849,0.2210576687774823,1.5745325400050576,1.7144478040277693,1.8194517098348333,1.4566031944976134,1.3557469606238282,0.5899847766836923,1.5619060231029624,1.5724404285221365,1.478902357848415,1.2287490801555434,27.244352298059425,1.4352764875301849,0.4701677028226017,0.3413141648371144,0.3233609587736674 +fold1_MD_idx001287,test,O=C([O-])CCC(=O)[O-],MNSNKELMQRRSQAIPRGVGQIHPIFADRAENCRVWDVEGREYLDFAGGIAVLNTGHLHPKVVAAVEAQLKKLSHTCFQVLAYEPYLELCEIMNQKVPGDFAKKTLLVTTGSEAVENAVKIARAATKRSGTIAFSGAYHGRTHYTLALTGKVNPYSAGMGLMPGHVYRALYPCPLHGISEDDAIASIHRIFKNDAAPEDIAAIVIEPVQGEGGFYASSPAFMQRLRALCDEHGIMLIADEAQSGAGRTGTLFAMEQMGVAPDLTTFAKSIAGGFPLAGVTGRAEVMDAVAPGGLGGTYAGNPIACVAALEVLKVFEQENLLQKANDLGQKLKDGLLAIAEKHPEIGDVRGLGAMIAIELFEDGDHNKPDAKLTAEIVARARDKGLILLSCGPYYNVLRILVPLTIEDAQIRQGLEIISQCFDEAKQ,seq_955c0ff3fd3dc4f5,nadph,1.7215208092579246,0.6301452376134438,2.095814713528436,2.4704009340602573,1.9035723945362408,1.8820001243051403,1.818633364539779,0.1049790305512929,1.379574752804521,2.8623136369888824,0.9059045759145806,1.7920145653501134,52.66484486956396,1.7215208092579246,0.7938168791437001,0.2881780449671828,0.7396611737899564 +fold1_WT_idx001289,test,CCCC[N+](=O)[O-],MHFPGHSSKKEESAQAALTKLNSWFPTTKNPVIISAPMYLIANGTLAAEVSKAGGIGFVAGGSDFRPGSSHLTALSTELASARSRLGLTDRPLTPLPGIGVGLILTHTISVPYVTDTVLPILIEHSPQAVWLFANDPDFEASSEPGAKGTAKQIIEALHASGFVVFFQVGTVKDARKAAADGADVIVAQGIDAGGHQLATGSGIVSLVPEVRDMLDREFKEREVVVVAAGGVADGRGVVGALGLGAEGVVLGTRFTVAVEASTPEFRRKVILETNDGGLNTVKSHFHDQINCNTIWHNVYDGRAVRNASYDDHAAGVPFEENHKKFKEAASSGDNSRAVTWSGTAVGLIKDQRPAGDIVRELREEAKERIKKIQAFAA,seq_71187de82e7fd6f7,nadph,1.3318847268651468,0.5531307173788949,1.6274610210804228,1.2755485746862067,1.2941730663026791,1.2519024684884674,1.356950484181088,1.452109506122733,1.53315597547442,1.468853757921912,1.073658486325631,0.985033928067906,21.472604592971663,1.3318847268651468,0.7437275827740254,0.7191390370710655,0.1896569606932354 +fold1_MD_idx001293,test,O=C(O)CCC(=O)C(=O)O,MSSTHQLVSSMISSSSSTFLAPSNFNLRTRNACLPMAKRVNTCKCVATPQEKIEYKTKVSRNSNMSKLQAGYLFPEIARRRSAHLLKYPDAQVISLGIGDTTEPIPEVITSAMAKKAHELSTIEGYSGYGAEQGAKPLRAAIAKTFYGGLGIGDDDVFVSDGAKCDISRLQVMFGSNVTIAVQDPSYPAYVDSSVIMGQTGQFNTDVQKYGNIEYMRCTPENGFFPDLSTVGRTDIIFFCSPNNPTGAAATREQLTQLVEFAKKNGSIIVYDSAYAMYMSDDNPRSIFEIPGAEEVAMETASFSKYAGFTGVRLGWTVIPKKLLYSDGFPVAKDFNRIICTCFNGASNISQAGALACLTPEGLEAMHKVIGFYKENTNIIIDTFTSLGYDVYGGKNASYVWVHFPNQSSWDVFAEILEKTHVVTTPGSGFGPGGEGFVRVSAFGHRENILEACRRFKQLYK,seq_dba0e21a69cea512,nadph,0.4111215777593285,0.2103720848116953,0.3669999063599308,0.2804853528074457,0.1516266518119577,0.6999146676358066,0.3656482640945208,0.3261561912359845,0.4790194223301662,0.4970650400764947,0.643189702915548,0.3011105783254304,2.5770424813874984,0.4111215777593285,0.4586633676365437,0.4297357173568713,0.1603100060491251 +fold1_MD_idx001297,test,N[C@@H](CCCC(=O)O)C(=O)O,MKPLSWSEAFGKGAGRIQAETIRELLKLTQRPGILSFAGGLPAPELFPKEEAAEAAARILREKGEVALQYSPTEGYAPLRAFVAEWIGVRPEEVLITTGSQQALDLVGKVFLDEGSPVLLEAPSYMGAIQAFRLQGPRFLTVPAGEEGPDLDALEEVLKRERPRFLYLIPSFQNPTGGLTPLPARKRLLQMVMERGLVVVEDDAYRELYFGEARLPSLFELAREAGYPGVIYLGSFSKVLSPGLRVAFAVAHPEALQKLVQAKQGADLHTPMLNQMLVHELLKEGFSERLERVRRVYREKAQAMLHALDREVPKEVRYTRPKGGMFVWMELPKGLSAEGLFRRALEENVAFVPGGPFFANGGGENTLRLSYATLDREGIAEGVRRLGRALKGLLALV,seq_dc64438a39a1fe34,nadph,0.612711689060544,0.3815099078926936,0.3362080732960237,0.2550718922943441,0.701019975833457,0.8004052668607167,0.4933588151038501,0.766957305070926,0.5671525650090151,0.8231398972243084,0.6166736444514285,0.7671294554613706,4.099318750681281,0.612711689060544,0.6176648831629443,0.5881716029934357,0.188584393110421 +fold1_MD_idx001300,test,O=C(O)CCC(=O)C(=O)O,MKPLSWSEAFGKGAGRIQASTIQELLKLTQRPGILSFAGGLPAPELFPKEEAAEAAARILREKGEVALQYSPTEGYAPLRAFVAEWIGVRPEEVLITTGSQQALDLVGKVFLDEGSPVLLEAPSYMGAIQAFRLQGPRFLTVPAGEEGPDLDALEEVLKRERPRFLYLIPSFQNPTGGLTPLPARKRLLQMVMERGLVVVEDDAYRELYFGEARLPSLFELAREAGYPGVIYLGSFSKVLSPGLRVAFAVAHPEALQKLVQAKQGADLHTPMLNQMLVHELLKEGFSERLERVRRVYREKAQAMLHALDREVPKEVRYTRPKGGMFVWMELPKGLSAEGLFRRALEENVAFVPGGPFFANGGGENTLRLSYATLDREGIAEGVRRLGRALKGLLALV,seq_590cb4fc9e4b5fda,nadph,0.1368712088291091,0.6456552174157312,0.232863335720863,0.0572108590637523,-0.4202984940717015,0.1291529386321792,0.2777080710841704,-0.2988063428812905,0.4357210691554237,0.3763562247567511,0.494262147765777,0.0845422790651664,1.370475287845487,0.1368712088291091,0.8035267372127272,0.7512465242550243,0.2851032746400441 +fold1_WT_idx001304,test,COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341,METPILIKLGNGLSIPSVQELAKLTLAEIPSRYTCTGESPLNNIGASVTDDETVPVIDLQNLLSPEPVVGKLELDKLHSACKEWGFFQLVNHGVDALLMDNIKSEIKGFFNLPMNEKTKYGQQDGDFEGFGQPYIESEDQRLDWTEVFSMLSLPLHLRKPHLFPELPLPFRETLESYLSKMKKLSTVVFEMLEKSLQLVEIKGMTDLFEDGLQTMRMNYYPPCPRPELVLGLTSHSDFSGLTILLQLNEVEGLQIRKEERWISIKPLPDAFIVNVGDILEIMTNGIYRSVEHRAVVNSTKERLSIATFHDSKLESEIGPISSLVTPETPALFKRGRYEDILKENLSRKLDGKSFLDYMRM,seq_68279fa718d0ff43,nadph,-2.0904319760692607,0.388488462264501,-1.5113590494995082,-2.693248771659768,-2.4653505474321413,-1.3910947146274553,-3.079732925177918,-1.9031558831684423,-2.822862413097904,-1.777598560946824,-1.7011833312027669,-1.558733563879875,0.0081202242676992,-2.0904319760692607,0.6232884262237676,0.2177634120511292,0.5840098960089214 +fold1_MD_idx001309,test,C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O,MKTLSPAVITLLWRQDAAEFYFSRLSHLPWAMLLHSGYADHPYSRFDIVVAEPICTLTTFGKETVVSESEKRTTTTDDPLQVLQQVLDRADIRPTHNEDLPFQGGALGLFGYDLGRRFESLPEIAEQDIVLPDMAVGIYDWALIVDHQRHTVSLLSHNDVNARRAWLESQQFSPQEDFTLTSDWQSNMTREQYGEKFRQVQEYLHSGDCYQVNLAQRFHATYSGDEWQAFLQLNQANRAPFSAFLRLEQGAILSLSPERFILCDNSEIQTRPIAGTLPRLPDPQEDSKQAVKLANSAKDRAENLMIVDLMRNDIGRVAVAGSVKVPELFVVEPFPAVHHLVSTITAQLPEQLHASDLLRAAFPGGSITGAPKVRAMEIIDELEPQRRNAWCGSIGYLSFCGNMDTSITIRTLTAINGQIFCSAGGGIVADSQEEAEYQETFDKVNRILKQLEK,seq_745604a85c3c4a06,nadph,-0.8925818352734491,0.3685002695464444,-0.5753144566606344,-1.7293772561140877,-0.4644174303598191,-0.3215182096596362,-0.6562482891568705,-1.7991830645847409,-0.2572845688063189,-1.1304024066908815,-0.6943451071574006,-1.297727563544103,0.1280613762315347,-0.8925818352734491,0.6070422304473094,0.28866895762615,0.5340135788998969 +fold1_MD_idx001314,test,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MQEIIDQFAIDKEKMEIIVSKLLEEMENGLQDKPSTLQMLPTYAPIPTGKEVGTFMGIDVGGTNLRVLLLEIPEPGVRGELKSVECIMPKTSTTVDQFFGFIAQKIKEFVENNNLKEKEIKAGLTFSFAVEQIAIDKGIQQSWTKGWDVKESIGKDIVEIFHNQLAKINVNNIRIVAFINDTTGTFANLAYDDASCGMGLIFGTGTNGCYIEKTSNFAASKLKSVYKEDYMIVNTEWGGLQFPELGLNRFDDMINDVSVNKDQQRYEKMSSGIYMGWLARLAIRELIEKKVIFERYADAEVFSNSPDDTQFNDKKKYSSRHTEIVEDTSPELSRVDTILKSLGVNDSTLEERKILKAITEAVVKRAAYLSAAATVALYRKMVPYMKERTTAGIDGTVYEKSVPFKRFYLEAIRLLQPKENFTCQLSKDGSGLGAVIVAAAVACKH,seq_99d3a470b4bed7f7,nadph,1.628919919802264,0.3134406742667521,2.178637364145525,0.9841218616983683,1.838470380716088,1.7110812301468372,1.7530786152087987,2.3229733636658785,1.835582699955682,0.9239643043486504,1.5749475807095137,1.166341797427298,42.55199436516806,1.628919919802264,0.559857726808117,0.3334819395408896,0.4497004228003333 +fold1_WT_idx001317,test,Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,MSTYPINAPGQSADAAVLIVGGGPTGLIAANELLRRGVSCRMIDRLPVAHQTSKSCTIHARSMEMMEHIGIAARYIETGVRSNGFTFNFENTDANALLDFSVLPGRYPFITIYNQNETERVLRHDLEATYSFQPEWGTQLLALNQDENGIRADLRLKDGTKQTISPRWVIGADGVRSRVRECLGIAYEGEDYEENVLQMMDVGIQDFEAGDDWIHYFIGQDKFVFVTKLPGSNYRVIISDLGGANKSNLEETREAFQGYLSSFDDHATLDEPRWATKWRVWKRMATAYRKGNVFLAGDAAHCHSPSGGSGMNVGMQDAFNLGWKIAMVERGEAKPDLLDTYHTERTPVAQQLLEGTHAMHEIIMGHGKGLTDRIELTQAPGWHDAATYRVSGMSYNYRDQLVSFNDDRLAGPSAGDRIPDAELAPRIRLFDLVRNTRPTLLVAPATEAEVAEAEKLRDLIREQWPLVKPVLVRPQGSEESIEGDVHVDSYGQLKREWGDNAKGWAALLRPDNYIHARAGLDRGDLLVQAIDAMLVRCA,seq_eb5d2d5dea87810a,nadph,-1.916797464514728,1.51033542997325,-2.460924640087715,-3.093983750075417,-1.9767651871147247,0.1549676151054473,-2.474264424282407,-0.7547958404636336,-2.465930589940741,-1.144343517532863,-3.69142713609886,-1.2605071746563614,0.0121116283393732,-1.916797464514728,1.2289570496861353,0.546482278004391,1.1007690719675864 +fold1_MD_idx001320,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSGASSSEQNNNSYETKTPNLRMSEKKCSWASYMTNSPTLIVMIGLPARGKTYVSKKLTRYLNWIGVPTKVFNLGVYRREAVKSYKSYDFFRHDNEEAMKIRKQCALVALEDVKAYLTEENGQIAVFDATNTTRERRDMILNFAEQNSFKVFFVESVCDDPDVIAANILEVKVSSPDYPERNRENVMEDFLKRIECYKVTYRPLDPDNYDKDLSFIKVINVGQRFLVNRVQDYIQSKIVYYLMNIHVQPRTIYLCRHGESEFNLLGKIGGDSGLSVRGKQFAQALRKFLEEQEITDLKVWTSQLKRTIQTAESLGVPYEQWKILNEIDAGVCEEMTYAEIEKRYPEEFALRDQEKYLYRYPGGESYQDLVQRLEPVIMELERQGNVLVISHQAVMRCLLAYFLDKGADELPYLRCPLHTIFKLTPVAAGCKVETIKLNVEAVNTHRDKPTNNFPKNQTPVRMRRNSFTPLSSSNTIRRPRNYSVGSRPLKPLSPLRAQDMQEGAD,seq_f646ee3f6bd91fd8,nadph,-0.6277560680363944,0.0645079256023031,-0.3968385992228521,-0.733288914527484,-0.991321301879354,-0.4758481068808869,-0.5488937789862521,-0.4509400949323782,-0.5036753279634688,-0.5722974797306161,-0.8481731363233712,-0.7562839399172808,0.2356372425642747,-0.6277560680363944,0.2539841050190013,0.1744435602463554,0.1846005685009644 +fold1_WT_idx001326,test,CC(=O)c1ccc(O)cc1,MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFARTTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGKRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG,seq_71dfe7119ee469ec,nadph,0.3620935443950843,0.161176786167094,0.4327506885757619,0.332500704549571,0.3605853244682735,0.4739909948353463,0.4947362171445906,0.2288940925016491,0.2764188390852463,0.5074516997572383,0.1520919688346745,0.361514914198491,2.3019375873964365,0.3620935443950843,0.4014682878722727,0.3854179629577287,0.1123822939639908 +fold1_MD_idx001327,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MLDDRARMEAAKKEKVEQILAEFQLQEEDLKKVMRRMQKEMDRGLRLETHEEASVKMLPTYVRSTPEGSEVGDFLSLDLGGTNFRVMLVKVGEGEEGQWSVKTKHQMYSIPEDAMTGTAEMLFDYISECISDFLDKHQMKHKKLPLGFTFSFPVRHEDIDKGILLNWTKGFKASGAEGNNVVGLLRDAIKRRGDFEMDVVAMVADTVATMISCYYEDHQCEVGMIVGTGCNACYMEEMQNVELVEGDEGRMCVNTEWGAFGDSGELDEFLLEYDRLVDESSANPGQQLYEKLIGGKYMGELVRLVLLRLVDENLLFHGEASEQLRTRGAFETRFVSQVESDTGDRKQIYNILSTLGLRPSTTDCDIVRRACESVSTRAAHMCSAGLAGVINRMRESRSEDVMRITVGVDGSVYKLHPSFKERFHASVRRLTPSCEITFIESEEGSGRGAALVSAVACKKACMLGQ,seq_1d7fb12104f016e2,nadph,1.904622125272676,0.1312435298900522,2.011884392572135,2.1280386011293926,1.9216247257375296,1.8380391282611344,1.85738352603122,2.166534248083881,1.9692119820462048,1.3376693669401685,2.1358642020658896,1.6799710798592038,80.28272872434607,1.904622125272676,0.3622754889446044,0.2731144602394434,0.2380168512903438 +fold1_WT_idx001327,test,CCC(=O)c1ccc(O)cc1,MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFARTTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGKRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG,seq_71dfe7119ee469ec,nadph,0.5126538142777493,0.118882924939825,0.478154679601939,0.5214114590852216,0.6243716648790252,0.5116641192339155,0.5203303441900775,0.5282986682061083,0.4118990455730673,0.5910499284748187,0.4708636685974934,0.4684945649358255,3.2557707286344644,0.5126538142777493,0.3447940326337232,0.3398209653392151,0.0583492626838506 +fold1_MD_idx001335,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MLDDRARMEAAKKEKVEQILAEFQLQEEDLKKVMRRMQKEMDRGLRLETHEEASVKMLPTYVRSTPEGSEVGDFLSLDLGGTNFRVMLVKVGEGEEGQWSVKTKHQMYSIPEDAMTGTAEMLFDYISECISDFLDKHQMKHKKLPLGFTFSFPVRHEDIDKGILLNWTKGFKASGAEGNNVVGLLRDAIKRRGDFEMDVVAMVNDTVATMISCCYEDHQCEVGMIVGTGCNACYMEEMQNVELVEGDEGRMCVNTEWGAFGDSGELDEFLLEYDRLVDESSANPGQQLYEKLIGGKYMGELVRLVLLRLVDENLLFHGEASEQLRTRGAFETRFVSQVESDTGDRKQIYNILSTLGLRPSTTDCDIVRRACESVSTRAAHMCSAGLAGVINRMRESRSEDVMRITVGVDGSVYKLHPSFKERFHASVRRLTPSCEITFIESEEGSGRGAALVSAVACKKACMLGQ,seq_13591f8071260223,nadph,1.8828693725075856,0.1423375858208531,1.8083060816384653,2.089521073284662,1.9906798207556944,1.81419393082684,1.922806990020748,2.1506299240942224,2.01717190969914,1.26279922642298,2.1269127298678443,1.6456720384652632,76.36060708987723,1.8828693725075856,0.377276537596566,0.2769724210096022,0.2561715515449222 +fold1_WT_idx001335,test,O=Cc1ccc[nH]1,MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFARTTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGKRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG,seq_71dfe7119ee469ec,nadph,0.5023883349455103,0.130264698686282,0.5705053141456577,0.4855664830663802,0.6621380565722514,0.4870341935086655,0.76587577990909,0.3499958189891266,0.39818852947666,0.5888418482736142,0.1794045911621988,0.5363327343514575,3.17971602006992,0.5023883349455103,0.3609220119170926,0.3248871685814867,0.1572037734196816 +fold1_MD_idx001336,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSALPQLYIQCNPLLDVSAPVDDAFLEKYKVQKTSACLMEEIHKGIFEELEQHPNVTYVPGGSGLNTARVAQWIAQAPKSSLFNYVGCASDDKYGKILKEAAEKNGVNMHLEYTTKAPTGSCAVCISGKDASLVANLSAANLLSADHMHSSDVVETLKGCQLYYLTGFTLTIDVNYVLQVAEAARASGGQFMMNLSAPFVLQYFTESFNKAAPYLDVIFGNEVEAKALADAMKWNPASTHNLAKKAAMELPYSGTRDRIVDFTQGSQPTVYATRSGKTGSVTVQPIAHDIIVDLNGAGDAFVGGFLAAYAMSCSIQRCCEVGNYAAGVIIQHNGCTYPEKPSISP,seq_612f662d77ff38b7,nadph,1.8092929629365693,1.155632726268621,1.5605950096723884,2.483728186472356,2.149438310703356,-0.475110124128176,2.811449916283636,2.0494334921064685,2.898191135967311,1.5895830617116098,2.037734973597119,0.9878856669796244,64.46039507200503,1.8092929629365693,1.0750035936073057,0.5179347444688904,0.9420065428332046 +fold1_MD_idx001339,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSALPQLYIQCNPLLDVSAPVDDAFLEKYKVQKTSACLMEEIHKGIFEELEQHPNVTYVPGGSGLNTAKVAQWIAQAPKSSLFNYVGCASDDKYGKILKEAAEKNGVNMHLEYTTKAPTGSCAVCISGKDASLVANLSAANLLSADHMHSSDVVETLKGCQLYYLTGFTLTIDVNYVLQVAEAARASGGQFMMNLSAPFVLQYFTESFNKAAPYLDVIFGNEVEAKALADAMKWNPASTHNLAKKAAMELPYSGTRDRIVDFTQGSQPTVYATRSGKTGSVTVQPIAHDIIVDLNGAGDAFVGGFLAAYAMSCSIQRCCEVGNYAAGVIIQHNGCTYPEKPSISP,seq_3cfebc162636a9e6,nadph,1.7939966865085557,1.0916924594459143,1.524760128700636,2.2822449707793675,2.1277494750024206,-0.3668940041749785,2.808530209856603,2.0940506164819617,2.8823927353781427,1.5999005976709066,2.040233671804175,0.946998463586322,62.22955372875018,1.7939966865085557,1.044840877572233,0.5201520794967484,0.9061645952260124 +fold1_MD_idx001343,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MASYPCHQHASAFDQAARSRGHSNRRTALRPRRQQEATEVRLEQKMPTLLRVYIDGPLGMGKTTTTQLLVALGSRDDIVYVPEPMTYWQVLGASETIANIYTTQHRLDQGEISAGDAAVVMTSAQITFGMPYAVTDAVLAPHIGGEAGSSHAPPPALTLIFDRHPIAALLCFPAARYLMGSMTPQAVLAFVALIPPTLPGTNIVLGALPEDRHIDRLAKRQRPGERLDLAMLAAIRRVYGLLANTVRYLQGGGSWREDWGQLSGTAVPPQGAEPQSNAGPRPHIGDTLFTLFRAPELLAPNGDLYNVFAWALDVLAKRLRPMHVFILDYDQSPAGCRDALLQLTSGMVQTHVTTPGSIPTICDLARTFAREMGEAN,seq_b6fcae275f327e35,nadph,-1.0054393097730838,0.5436004346501935,-1.8522289067986777,-1.075393251870676,-1.6337720877933355,-0.6453117229209061,-1.2957503267349524,-0.559078637183808,-1.2112194748000982,-1.168284791967039,-0.3700939849142944,-0.2432599127470495,0.0987553631205895,-1.0054393097730838,0.7372926384077041,0.5340974286631001,0.5082719462508808 +fold1_MD_idx001350,test,Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O,MSGKLTVITGPMYSGKTTELLSFVEIYKLGKKKVAVFKPKIDSRYHSTMIVSASGNGVEAHVIERPEEMRKYIEEDTRGVFIDEVQFFNPSLFEVVKDLLDRGIDVFCAGLDLTHKQNPFETTALLLSLADTVIKKKAVCHRCGEYNATLTLKVAGGEEEIDVGGQEKYIAVCRDCYNTLKKRV,seq_5b11e33132885aa9,nadph,-0.0460111167712909,0.1011565610055907,-0.0881664719149409,0.0025330008135308,-0.0254884628992456,0.0985181009557593,-0.0794853281699777,-0.1055941036998181,-0.3477646358808176,-0.0528939795517068,0.1100522144125172,0.0281784982217906,0.8994745571046094,-0.0460111167712909,0.3180511924291287,0.2933409369777172,0.1229132039230351 +fold1_WT_idx001357,test,CCOc1ccc2nc3ccc(=O)cc-3oc2c1,MALSQSVPFSATELLLASAIFCLVFWVLKGLRPRVPKGLKSPPEPWGWPLLGHVLTLGKNPHLALSRMSQRYGDVLQIRIGSTPVLVLSRLDTIRQALVRQGDDFKGRPDLYTSTLITDGQSLTFSTDSGPVWAARRRLAQNALNTFSIASDPASSSSCYLEEHVSKEAKALISRLQELMAGPGHFDPYNQVVVSVANVIGAMCFGQHFPESSDEMLSLVKNTHEFVETASSGNPLDFFPILRYLPNPALQRFKAFNQRFLWFLQKTVQEHYQDFDKNSVRDITGALFKHSKKGPRASGNLIPQEKIVNLVNDIFGAGFDTVTTAISWSLMYLVTKPEIQRKIQKELDTVIGRERRPRLSDRPQLPYLEAFILETFRHSSFLPFTIPHSTTRDTTLNGFYIPKKCCVFVNQWQVNHDPELWEDPSEFRPERFLTADGTAINKPLSEKMMLFGMGKRRCIGEVLAKWEIFLFLAILLQQLEFSVPPGVKVDLTPIYGLTMKHARCEHVQARLRFSIN,seq_4bfbd8c396c68f91,nadph,2.4840718134212847,0.442876924419906,2.755905873155603,2.844610604362731,2.943178644139448,3.0907489376133603,1.9146733658247967,1.2856867619394623,2.5301136846137795,2.7999495192895694,2.5253752783732595,2.150475464900832,304.83990205877075,2.4840718134212847,0.6654899882191362,0.408756486271807,0.5251619363116791 +fold1_MD_idx001363,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MVKVYAPASSANMSVGFDVLGAAVTPVDGALLGDVVTVEAAETFSLNNLGRFADKLPSEPRENIVYQCWERFCQELGKQIPVAMTLEKNMPIGSGLGSSACSVVAALMAMNEHCGKPLNDTRLLALMGELEGRISGSILYDNVAPCFLGGMQLMIEENDIISQQVPGFDEWLWVLAYPGIKVSTAEARAILPAQYRRQDCIAHGRHLAGFIHACYSRQPELAAKLMKDVIAEPYRERLLPGFRQARQAVAEIGAVASGISGSGPTLFALCDKPETAQRVADWLGKNYLQNQEGFVHICRLDTAGARVLEN,seq_ffb6a6269e9fc1a6,d-xylose,0.9641429230841913,0.1104200322486452,1.0296906152064524,1.0375472845206284,0.7942922309877084,0.9524118890746488,1.3032837965711797,0.9751504729172732,1.1018434226666995,1.05306974967859,1.0060410652549645,0.3880987039637691,9.207525347106408,0.9641429230841913,0.3322950981411631,0.242886649387267,0.2267732519457972 +fold1_WT_idx001376,test,Cc1c2ccccc2c(C)c2c1ccc1ccccc12,MATSLSADSPQQLSSLSTQQTTLLLLFSVLAAVHLGQWLLRQWQRKPWSSPPGPFPWPLIGNAAAVGQASHLYFARLARRYGDVFQIRLGSCPVVVLNGESAIHQALVQQGSIFADRPPFASFRVVSGGRSLAFGHYSEHWKTQRRSAYSTMRAFSTRHPRSRGLLEGHALAEARELVAVLVRRCAGGAFLDPTQPVIVAVANVMSAVCFGCRYNHDDAEFLELLSHNEEFGRTVGAGSLVDVLPWLQLFPNPVRTTFRKFEQLNRNFSNFVLDKFLRHRESLVPGAAPRDMTDAFILSAEKKASGAPGDDSSGLDLEDVPATITDIFGASQDTLSTALLWLLILFTRYPDVQARVQAELDQVVGRDRLPCMSDQPNLPYVMAFLYESMRFSSFLPVTIPHATTANTFVLGYYIPKNTVVFVNQWSVNHDPAKWPNPEDFDPARFLDKDGFINKALASSVMIFSVGKRRCIGEELSKMLLFLFISILAHQCNFKANQNESSNMSFSYGLTIKPKSFRIHVSLRESMELLDNAVKKLQTEEGCK,seq_8d3764e50653eae5,nadph,1.2630688176392486,1.0976629394811208,0.9296239706623072,2.562314895655758,0.2777027997787938,1.4548714214935428,2.6520016810003884,-0.2542918597727509,1.0232043982639003,1.237548007738094,0.5822101980048962,2.1655026635675574,18.32604791116718,1.2630688176392486,1.0476941058730458,0.5100989754632504,0.9151294852164162 +fold1_MD_idx001377,test,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O,MAALRQPQVAELLAEARRAFREEFGAEPELAVSAPGRVNLIGEHTDYNQGLVLPMALELMTVLVGSPRKDGLVSLLTTSEGADEPQRLQFPLPTAQRSLEPGTPRWANYVKGVIQYYPAAPLPGFSAVVVSSVPLGGGLSSSASLEVATYTFLQQLCPDSGTIAARAQVCQQAEHSFAGMPCGIMDQFISLMGQKGHALLIDCRSLETSLVPLSDPKLAVLITNSNVRHSLASSEYPVRRRQCEEVARALGKESLREVQLEELEAARDLVSKEGFRRARHVVGEIRRTAQAAAALRRGDYRAFGRLMVESHRSLRDDYEVSCPELDQLVEAALAVPGVYGSRMTGGGFSGCTVTLLEASAAPHAMRHIQEHYGGTATFYLSQAADGAKVLCL,seq_7d1eddc2fe62f043,nadph,0.2747764930309486,0.0894863124721369,0.1877925807072139,-0.2578441228449649,0.2744484151896487,0.3527325713361579,0.269245189219372,0.449015351044271,0.2991462711332413,0.0391606164928953,0.7723864512329525,0.361681606798699,1.882679930543261,0.2747764930309486,0.2991426289784472,0.1599588302834239,0.2527834747100682 +fold1_WT_idx001378,test,CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,MDSLVVLVLCLSCLLLLSLWRQSSGRGKLPPGPTPLPVIGNILQIGIKDISKSLTNLSKVYGPVFTLYFGLKPIVVLHGYEAVKEALIDLGEEFSGRGIFPLAERANRGFGIVFSNGKKWKEIRRFSLMTLRNFGMGKRSIEDRVQEEARCLVEELRKTKASPCDPTFILGCAPCNVICSIIFHKRFDYKDQQFLNLMEKLNENIKILSSPWIQICNNFSPIIDYFPGTHNKLLKNVAFMKSYILEKVKEHQESMDMNNPQDFIDCFLMKMEKEKHNQPSEFTIESLENTAVDLFGAGTETTSTTLRYALLLLLKHPEVTAKVQEEIERVIGRNRSPCMQDRSHMPYTDAVVHEVQRYIDLLPTSLPHAVTCDIKFRNYLIPKGTTILISLTSVLHDNKEFPNPEMFDPHHFLDEGGNFKKSKYFMPFSAGKRICVGEALAGMELFLFLTSILQNFNLKSLVDPKNLDTTPVVNGFASVPPFYQLCFIPV,seq_40575e63939ceb3a,nadph,1.1812612289798845,1.2655609564899155,1.4866873796793725,1.1891024735096722,2.341413185541637,2.453688608469113,0.7488931010002157,-1.2890030558530232,0.6783493097768514,0.8510344517736805,1.998947216757898,1.353499619143428,15.179631507140414,1.1812612289798845,1.124971535857648,0.474114390451882,1.0201845427452605 +fold1_WT_idx001391,test,CC1=CC[C@@]23C[C@@H]1C(C)(C)[C@@H]2CC[C@H]3C,MQFFSLVSIFLFLSFLFLLRKWKNSNSQSKKLPPGPWKLPLLGSMLHMVGGLPHHVLRDLAKKYGPLMHLQLGEVSAVVVTSPDMAKEVLKTHDIAFASRPKLLAPEIVCYNRSDIAFCPYGDYWRQMRKICVLEVLSAKNVRSFSSIRRDEVLRLVNFVRSSTSEPVNFTERLFLFTSSMTCRSAFGKVFKEQETFIQLIKEVIGLAGGFDVADIFPSLKFLHVLTGMEGKIMKAHHKVDAIVEDVINEHKKNLAMGKTNGALGGEDLIDVLLRLMNDGGLQFPITNDNIKAIIFDMFAAGTETSSSTLVWAMVQMMRNPTILAKAQAEVREAFKGKETFDENDVEELKYLKLVIKETLRLHPPVPLLVPRECREETEINGYTIPVKTKVMVNVWALGRDPKYWDDADNFKPERFEQCSVDFIGNNFEYLPFGGGRRICPGISFGLANVYLPLAQLLYHFDWKLPTGMEPKDLDLTELVGVTAARKSDLMLVATPYQPSRE,seq_ba5dec3354d73a7c,hydroxyacetone,-0.2420196740505492,0.302944931788718,-0.0744710237952231,-0.3338971243969232,-0.2953755187499204,-0.2452155670417336,0.5173257995840603,-0.1514937466192748,-0.137611415805171,-0.2783953511704945,-0.9150514805968148,-0.5060113119139976,0.5727700832400322,-0.2420196740505492,0.5504043348200648,0.4324800663938012,0.3404495909246055 +fold1_WT_idx001398,test,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C,MWELVALLLLTLAYLFWPKRRCPGAKYPKSLLSLPLVGSLPFLPRHGHMHNNFFKLQKKYGPIYSVRMGTKTTVIVGHHQLAKEVLIKKGKDFSGRPQMATLDIASNNRKGIAFADSGAHWQLHRRLAMATFALFKDGDQKLEKIICQEISTLCDMLATHNGQSIDISFPVFVAVTNVISLICFNTSYKNGDPELNVIQNYNEGIIDNLSKDSLVDLVPWLKIFPNKTLEKLKSHVKIRNDLLNKILENYKEKFRSDSITNMLDTLMQAKMNSDNGNAGPDQDSELLSDNHILTTIGDIFGAGVETTTSVVKWTLAFLLHNPQVKKKLYEEIDQNVGFSRTPTISDRNRLLLLEATIREVLRLRPVAPMLIPHKANVDSSIGEFAVDKGTEVIINLWALHHNEKEWHQPDQFMPERFLNPAGTQLISPSVSYLPFGAGPRSCIGEILARQELFLIMAWLLQRFDLEVPDDGQLPSLEGIPKVVFLIDSFKVKIKVRQAWREAQAEGST,seq_8f81f82191ff79c4,phenylglyoxal,-0.9764516058389344,2.584013998152296,-0.6982602946318573,-0.3797628519365049,-1.0633802452933925,-1.6429903079351509,-0.6336672104270177,-1.1118096175006125,-1.187522868502266,-0.9958050941243296,-1.0004585627272733,-1.0508590053109392,0.1055719137212314,-0.9764516058389344,1.6074868578474588,1.573785891204501,0.3274323850781266 +fold1_WT_idx001401,test,C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12,MWKLWRAEEGAAALGGALFLLLFALGVRQLLKQRRPMGFPPGPPGLPFIGNIYSLAASSELPHVYMRKQSQVYGEIFSLDLGGISTVVLNGYDVVKECLVHQSEIFADRPCLPLFMKMTKMGGLLNSRYGRGWVDHRRLAVNSFRYFGYGQKSFESKILEETKFFNDAIETYKGRPFDFKQLITNAVSNITNLIIFGERFTYEDTDFQHMIELFSENVELAASASVFLYNAFPWIGILPFGKHQQLFRNAAVVYDFLSRLIEKASVNRKPQLPQHFVDAYLDEMDQGKNDPSSTFSKENLIFSVGELIIAGTETTTNVLRWAILFMALYPNIQGQVQKEIDLIMGPNGKPSWDDKCKMPYTEAVLHEVLRFCNIVPLGIFHATSEDAVVRGYSIPKGTTVITNLYSVHFDEKYWRDPEVFHPERFLDSSGYFAKKEALVPFSLGRRHCLGEHLARMEMFLFFTALLQRFHLHFPHELVPDLKPRLGMTLQPQPYLICAERR,seq_23eefe4961684291,phenylglyoxal,-2.803736903797113,0.8084731228071629,-1.9814114946990444,-3.008099664537681,-2.331350782086383,-2.419671205293985,-2.184974389550953,-3.830342145061732,-2.9981665360365013,-2.910355340819988,-3.294192702287579,-3.078804777597285,0.0015713144205268,-2.803736903797113,0.8991513347635997,0.7206891100877123,0.537661909947268 +fold1_WT_idx001407,test,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O,MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSIIFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQMEYLDMVVNETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFSKKNKDNIDPYIYTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLGGLLQPEKPVVLKVESRDGTVSGA,seq_196728683f61132c,glyceraldehyde,-1.8612599856537675,3.666291246664294,-1.3156151913170242,-1.247002289198934,-0.2890513447183999,-2.182688234355021,-1.3358932068903036,-2.288339118303108,-1.3162646559228466,-2.1055318391833087,-2.705191759388277,-3.8270222172604527,0.0137638526419489,-1.8612599856537675,1.914756184652316,1.673952750293422,0.9296092923639389 +fold1_WT_idx001409,test,Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1,MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSIIFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQMEYLDMVVNETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFSKKNKDNIDPYIYTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLGGLLQPEKPVVLKVESRDGTVSGA,seq_196728683f61132c,d-xylose,-1.3385452105710836,3.831162025020024,-0.8264111985573089,-1.3261363190141644,-1.582871567409046,-0.845042975515646,-1.01278943896462,-1.9287754218841875,0.6365395533487161,-2.0138767683028087,-3.009742720477679,-1.476345248934091,0.045862190022885,-1.3385452105710836,1.9573354400868608,1.7355844597250183,0.904935692842889 +fold1_MD_idx001413,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKVLVINAGTSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,seq_6c3eeb0d3be514dd,4-hydroxy-2-nonenal,2.765711664821433,0.2530834448746075,2.6910222704035034,2.843486523355838,3.025640956277688,2.84934105391589,2.675718775768175,2.609006825719163,2.921476580445776,2.664478363533621,2.908481917565357,2.468463381229319,583.057874126648,2.765711664821433,0.5030739954267239,0.4763133421536624,0.161892078129276 +fold1_MD_idx001415,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKVLVINAGSTSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,seq_5f2a2acd9606db94,4-bromophenylglyoxal,2.7504430105308857,0.2558442929360982,2.672115192062484,2.8293787199136493,2.9776919690698733,2.793632705193857,2.633229866344502,2.606936794043668,2.941226073061116,2.68456880020237,2.852261158177291,2.513388827240042,562.9152450628283,2.7504430105308857,0.5058105306694377,0.4848646442292818,0.1440505803962975 +fold1_WT_idx001418,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MWKLWRAEEGAAALGGALFLLLFALGVRQLLKQRRPMGFPPGPPGLPFIGNIYSLAASSELPHVYMRKQSQVYGEIFSLDLGGISTVVLNGYDVVKECLVHQSEIFADRPCLPLFMKMTKMGGLLNSRYGRGWVDHRRLAVNSFRYFGYGQKSFESKILEETKFFNDAIETYKGRPFDFKQLITNAVSNITNLIIFGERFTYEDTDFQHMIELFSENVELAASASVFLYNAFPWIGILPFGKHQQLFRNAAVVYDFLSRLIEKASVNRKPQLPQHFVDAYLDEMDQGKNDPSSTFSKENLIFSVGELIIAGTETTTNVLRWAILFMALYPNIQGQVQKEIDLIMGPNGKPSWDDKCKMPYTEAVLHEVLRFCNIVPLGIFHATSEDAVVRGYSIPKGTTVITNLYSVHFDEKYWRDPEVFHPERFLDSSGYFAKKEALVPFSLGRRHCLGEHLARMEMFLFFTALLQRFHLHFPHELVPDLKPRLGMTLQPQPYLICAERR,seq_23eefe4961684291,1-naphthaldehyde,-1.8119693020397445,0.3267348356997925,-1.7630052006584438,-1.7147164629003249,-1.556580484280052,-1.4892999294605214,-2.0816599868463554,-1.89409122709269,-1.6939735778679927,-1.995173778992593,-2.0073723753025665,-1.923819996995903,0.0154180943138214,-1.8119693020397445,0.5716072390197595,0.5393048210862602,0.189433750036548 +fold1_WT_idx001423,test,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MAAVVLENGVLSRKLSDFGQETSYIEDNSNQNGAISLIFSLKEEVGALAKVLRLFEENDINLTHIESRPSRLNKDEYEFFTYLDKRTKPVLGSIIKSLRNDIGATVHELSRDKEKNTVPWFPRTIQELDRFANQILSYGAELDADHPGFKDPVYRARRKQFADIAYNYRHGQPIPRVEYTEEEKQTWGTVFRTLKALYKTHACYEHNHIFPLLEKYCGFREDNIPQLEDVSQFLQTCTGFRLRPVAGLLSSRDFLGGLAFRVFHCTQYIRHGSKPMYTPEPDICHELLGHVPLFSDRSFAQFSQEIGLASLGAPDEYIEKLATIYWFTVEFGLCKEGDSIKAYGAGLLSSFGELQYCLSDKPKLLPLELEKTACQEYSVTEFQPLYYVAESFSDAKEKVRTFAATIPRPFSVRYDPYTQRVEVLDNTQQLKILADSINSEVGILCNALQKIKS,seq_4ca00a09673024c1,p-nitrobenzaldehyde,1.6856098940574291,1.0288279016426434,2.104368848651403,2.645318063617345,2.1856811210902354,1.6530551978552055,3.1497149530580746,0.5313655733493154,0.9571468577775826,0.9735625356857344,0.7767254069033139,1.879160382586084,48.48527844547086,1.6856098940574291,1.0143115407223973,0.5969642308577103,0.8200375654316732 +fold1_MD_idx001426,test,CC(=O)[O-],MKVLVINAGSASLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,seq_1f984425d87ab022,d-glucose,2.847159195972469,0.6848102042394526,3.1845861300025504,3.2537199962255867,3.466819378713741,3.019962268508309,1.6499955034599192,3.250751356171285,2.949478749191702,2.9183450272177622,1.979092198576436,2.7988413516573987,703.3300869124914,2.847159195972469,0.8275326001067587,0.615435991821866,0.5532167244486456 +fold1_WT_idx001427,test,N[C@@H](Cc1ccccc1)C(=O)O,MPTPSAPSPQPKGFRRAVSEQDAKQAEAVTSPRFIGRRQSLIEDARKEREAAAAAAAAAVASSEPGNPLEAVVFEERDGNAVLNLLFSLRGTKPSSLSRAVKVFETFEAKIHHLETRPAQRPLAGSPHLEYFVRFEVPSGDLAALLSSVRRVSDDVRSAREDKVPWFPRKVSELDKCHHLVTKFDPDLDLDHPGFSDQVYRQRRKLIAEIAFQYKHGEPIPHVEYTAEEIATWKEVYVTLKGLYATHACREHLEGFQLLERYCGYREDSIPQLEDVSRFLKERTGFQLRPVAGLLSARDFLASLAFRVFQCTQYIRHASSPMHSPEPDCCHELLGHVPMLADRTFAQFSQDIGLASLGASDEEIEKLSTVYWFTVEFGLCKQNGELKAYGAGLLSSYGELLHSLSEEPEVRAFDPDTAAVQPYQDQTYQPVYFVSESFNDAKDKLRNYASRIQRPFSVKFDPYTLAIDVLDSPHTIQRSLEGVQDELHTLAHALSAIS,seq_d6d9df851a78c4a6,d-glucose,2.4283849604982573,1.045295932738575,3.552178521802851,2.4610500361567014,2.998153784121186,2.483552343681683,3.27875292816566,1.0105310021760776,2.2147259142561984,3.168148608501129,0.9088313314693224,2.207925134651768,268.1544203994311,2.4283849604982573,1.0223971502007303,0.5636770939490832,0.8529736610796909 +fold1_MD_idx001428,test,CC(=O)[O-],MKVLVINAGSSSLRYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,seq_167bc015ec4d8f39,d-glucose,2.8405200763634904,0.7138047796521647,3.162172340624457,3.241345954959308,3.4668157982044288,2.958400184894961,1.6199039086130556,3.257828829578686,2.985986417809104,2.902868872466705,1.9582749185172803,2.851603537966924,692.6599486594964,2.8405200763634904,0.8448696820528978,0.632471862319946,0.5601643714354778 +fold1_MD_idx001433,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPAHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,seq_dd23d0a3443b0c05,glyceraldehyde,2.7448713203147905,0.2521272455499472,2.695196348592961,2.857895686331817,2.868677793374391,2.8464316911824263,2.665755610772208,2.6292303379840214,2.9125505696472844,2.641456086489613,2.863460792389121,2.468058286384064,555.7395695036824,2.7448713203147905,0.5021227395268484,0.4828307883195363,0.1378465647039572 +fold1_MD_idx001438,test,CC(=O)OP(=O)(O)O,MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVAHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,seq_527b198a961bcb44,9-cis-retinal,2.9706437215697346,0.8403526637056711,2.865775392742368,2.9690756723269,3.2555558029168994,3.6137968989792766,1.765489108049049,3.2371712800182983,2.873970183972404,3.274858129702565,3.2202135900806668,2.6305311569089143,934.6386181114176,2.9706437215697346,0.9167075126263944,0.7806675010130122,0.4805319100411227 +fold1_WT_idx001438,test,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,MSLIATVGPTGGVKNRLNIVDFVKNEKFFTLYVRSLELLQAKEQHDYSSFFQLAGIHGLPFTEWAKERPSMNLYKAGYCTHGQVLFPTWHRTYLSVLEQILQGAAIEVAKKFTSNQTDWVQAAQDLRQPYWDWGFELMPPDEVIKNEEVNITNYDGKKISVKNPILRYHFHPIDPSFKPYGDFATWRTTVRNPDRNRREDIPGLIKKMRLEEGQIREKTYNMLKFNDAWERFSNHGISDDQHANSLESVHDDIHVMVGYGKIEGHMDHPFFAAFDPIFWLHHTNVDRLLSLWKAINPDVWVTSGRNRDGTMGIAPNAQINSETPLEPFYQSGDKVWTSASLADTARLGYSYPDFDKLVGGTKELIRDAIDDLIDERYGSKPSSGARNTAFDLLADFKGITKEHKEDLKMYDWTIHVAFKKFELKESFSLLFYFASDGGDYDQENCFVGSINAFRGTAPETCANCQDNENLIQEGFIHLNHYLARDLESFEPQDVHKFLKEKGLSYKLYSRGDKPLTSLSVKIEGRPLHLPPGEHRPKYDHTQARVVFDDVAVHVIN,seq_58aa359f3783d276,9-cis-retinal,1.7244187939284623,0.7130399163160677,1.4466803102314103,1.580035534171651,1.939327161612129,1.2412897394280862,1.9239166495317983,1.9054624061601984,2.0402484911343843,1.8869461006271844,1.8844189572628127,1.3958625891249683,53.01744492796087,1.7244187939284623,0.8444169090656982,0.8012818320273701,0.2664344984774475 +fold1_MD_idx001445,test,CCC(=O)[O-],MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTALEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,seq_11dad720cbc32e9a,dimethylglyoxal,2.291861965172916,0.6556187146851027,1.7789900151627962,2.35860400641894,3.3021529489421195,2.29786146160375,1.4072634777977295,2.386686537707209,2.37460987763104,2.4362149273561355,2.240236048520733,2.3360003505887,195.8222179249585,2.291861965172916,0.8097028557965587,0.6666458230097952,0.4595672544347513 +fold1_WT_idx001455,test,COc1ccccc1O,MSRQSISLRFPLLLLLLSPSPVFSADPGAPAPVNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPEIWTWLRTTLRPSPSFIHFLLTHGRWLWDFVNATFIRDTLMRLVLTVRSNLIPSPPTYNIAHDYISWESFSNVSYYTRILPSVPRDCPTPMDTKGKKQLPDAEFLSRRFLLRRKFIPDPQSTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDNLERQYQLRLFKDGKLKYQMLNGEVYPPSVEEAPVLMHYPRGIPPQSQMAVGQEVFGLLPGLMLYATIWLREHNRVCDLLKAEHPTWGDEQLFQTARLILIGETIKIVIEEYVQQLSGYFLQLKFDPELLFGAQFQYRNRIAMEFNQLYHWHPLMPDSFRVGPQDYSYEQFLFNTSMLVDYGVEALVDAFSRQPAGRIGGGRNIDHHILHVAVDVIKESRVLRLQPFNEYRKRFGMKPYTSFQELTGEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEMGAPFSLKGLLGNPICSPEYWKASTFGGEVGFNLVKTATLKKLVCLNTKTCPYVSFHVPDPRQEDRPGVERPPTEL,seq_4b37b103e77d7311,5alpha-androstane-3alpha-ol-17-one,1.920478306330872,0.0462023355234904,2.067021550600257,1.8678439839872345,1.925721524600996,2.04619084363118,1.8555818336369665,1.9372292815308711,1.8956116293732024,1.6443032395927313,1.9325205139507704,2.032758662404512,83.26803312988787,1.920478306330872,0.2149472854527137,0.1810557560420669,0.1158496816030409 +fold1_WT_idx001456,test,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-],MLARALLLCAVLALSHTANPCCSHPCQNRGVCMSVGFDQYKCDCTRTGFYGENCSTPEFLTRIKLFLKPTPNTVHYILTHFKGFWNVVNNIPFLRNAIMSYVLTSRSHLIDSPPTYNADYGYKSWEAFSNLSYYTRALPPVPDDCPTPLGVKGKKQLPDSNEIVEKLLLRRKFIPDPQGSNMMFAFFAQHFTHQFFKTDHKRGPAFTNGLGHGVDLNHIYGETLARQRKLRLFKDGKMKYQIIDGEMYPPTVKDTQAEMIYPPQVPEHLRFAVGQEVFGLVPGLMMYATIWLREHNRVCDVLKQEHPEWGDEQLFQTSRLILIGETIKIVIEDYVQHLSGYHFKLKFDPELLFNKQFQYQNRIAAEFNTLYHWHPLLPDTFQIHDQKYNYQQFIYNNSILLEHGITQFVESFTRQIAGRVAGGRNVPPAVQKVSQASIDQSRQMKYQSFNEYRKRFMLKPYESFEELTGEKEMSAELEALYGDIDAVELYPALLVEKPRPDAIFGETMVEVGAPFSLKGLMGNVICSPAYWKPSTFGGEVGFQIINTASIQSLICNNVKGCPFTSFSVPDPELIKTVTINASSSRSGLDDINPTVLLKERSTEL,seq_5861ed3ca30854e8,5alpha-androstane-3alpha-ol-17-one,1.499996048253554,0.0805827233147562,1.1868188545078366,1.7408272561157636,1.880867489859336,1.0938729602909405,1.5162247415222627,1.3375940767860173,1.5063396017917274,1.4519474383470534,1.417013801406796,1.868454261907805,31.622488859997645,1.499996048253554,0.2838709624367314,0.1296589377055759,0.2525297669341533 +fold1_WT_idx001457,test,C[N+](C)(C)[C@@H](Cc1cnc[nH]1)C(=O)[O-],MPSAESMTPSSALGQLKATGQHVLSKLQQQTSNADIIDIRRVAVEINLKTEITSMFRPKDGPRQLPTLLLYNERGLQLFERITYLEEYYLTNDEIKILTKHATEMASFIPSGAMIIELGSGNLRKVNLLLEALDNAGKAIDYYALDLSREELERTLAQVPSYKHVKCHGLLGTYDDGRDWLKAPENINKQKCILHLGSSIGNFNRSDAATFLKGFTDVLGPNDKMLIGVDACNDPARVYHAYNDKVGITHEFILNGLRNANEIIGETAFIEGDWRVIGEYVYDEEGGRHQAFYAPTRDTMVMGELIRSHDRIQIEQSLKYSKEESERLWSTAGLEQVSEWTYGNEYGLHLLAKSRMSFSLIPSVYARSALPTLDDWEALWATWDVVTRQMLPQEELLEKPIKLRNACIFYLGHIPTFLDIQLTKTTKQAPSEPAHFCKIFERGIDPDVDNPELCHAHSEIPDEWPPVEEILTYQETVRSRLRGLYAHGIANIPRNVGRAIWVGFEHELMHIETLLYMMLQSDKTLIPTHIPRPDFDKLARKAESERVPNQWFKIPAQEITIGLDDPEDGSDINKHYGWDNEKPPRRVQVAAFQAQGRPITNEEYAQYLLEKNIDKLPASWARLDNENISNGTTNSVSGHHSNRTSKQQLPSSFLEKTAVRTVYGLVPLKHALDWPVFASYDELAGCAAYMGGRIPTFEETRSIYAYADALKKKKEAERQLGRTVPAVNAHLTNNGVEITPPSSPSSETPAESSSPSDSNTTLITTEDLFSDLDGANVGFHNWHPMPITSKGNTLVGQGELGGVWEWTSSVLRKWEGFEPMELYPGYTADFFDEKHNIVLGGSWATHPRIAGRKSFVNWYQRNYPYAWVGARVVRDL,seq_ccc24770f99d8fc2,5alpha-androstane-3alpha-ol-17-one,0.0663268059354039,0.1869425555651041,0.6485153126832925,-0.3602242115362247,0.1715726248758131,-0.124786926575681,-0.1181975959378628,0.2316720704350684,-0.0849725581497377,-0.1561281191725528,0.1525212321177879,0.3032962306141367,1.1650023621506933,0.0663268059354039,0.4323685413684766,0.3322025280763049,0.276738208248908 +fold1_WT_idx001462,test,[Cu+2],MNLEKFVDELPIPEVAEPVKKNPRQTYYEIAMEEVFLKVHRGLPPTKLWTYNGSLPGPTIKANRNEKVKVKWMNKLPLKHFLPVDHTIHAGHHDEPEVKTVVHLHGGVTPASSDGYPEAWFSRDFEATGPFFEREVYEYPNHQQACTLWYHDHAMALTRLNVYAGLAGFYLISDAFEKSLELPKDEYDIPLMIMDRTFQEDGALFYPSRPNNTPEESDLPDPSIVPFFCGETILVNGKVWPYLEVEPRKYRFRILNASNTRTYELHLDNDATILQIGSDGGFLPRPVQHQSFSIAPAERFDVIIDFSAYENKTIVLKNTAGCGQEVNPETDANIMQFKVTRPLKGRAAKTLRPIFKPLPPLRPSRADNERTLTLTGTQDKYGRPILLLDNRFWNDPVTENPRLGSVEVWNIVNPTRGTHPIHLHLVQFRVIDRRPFDTDIYQSTGEIVYTGPNEAPPLHEQGYKDTIQAHAGEVIRIIARFVPYSGRYVWHCHILEHEDYDMMRPMDII,seq_bdb1af3a719b7435,nad+,0.7823898173918095,0.6622602845430278,0.8613546482503137,0.6313259588202225,0.7879766103951007,0.8730040466475347,0.7964212789052373,1.932072055159399,0.1734858103517093,0.1103823174793969,1.8959018495446864,-0.2380264016355059,6.058844652102662,0.7823898173918095,0.8137937604473432,0.4647388896434007,0.6680404546103826 +fold1_WT_idx001467,test,[Cd+2],MTTAVTAAVSFPSTKTTSLSARSSSVISPDKISYKKVPLYYRNVSATGKMGPIRAQIASDVEAPPPAPAKVEKHSKKMEEGITVNKFKPKTPYVGRCLLNTKITGDDAPGETWHMVFSHEGEIPYREGQSVGVIPDGEDKNGKPHKLRLYSIASSALGDFGDAKSVSLCVKRLIYTNDAGETIKGVCSNFLCDLKPGAEVKLTGPVGKEMLMPKDPNATIIMLGTGTGIAPFRSFLWKMFFEKHDDYKFNGLAWLFLGVPTSSSLLYKEEFEKMKEKAPDNFRLDFAVSREQTNEKGEKMYIQTRMAQYAVELWEMLKKDNTYFYMCGLKGMEKGIDDIMVSLAAAEGIDWIEYKRQLKKAEQWNVEVY,seq_2cbfe12dd029749e,nadph,1.266135399231224,0.3834005537672755,1.4033481411353848,0.9549346935579436,2.25540139517176,1.7244952104511682,0.9069121473970956,0.2268468368437241,1.8751016763633568,1.7280088835896823,1.0612455070205808,0.5250595007815406,18.455907260871072,1.266135399231224,0.6191934703848834,0.120452869063421,0.6073645199562334 +fold1_WT_idx001471,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MSTSTFATSCTLLGNVRTTQASQTAVKSPSSLSFFSQVTKVPSLKTSKKLDVSAMAVYKVKLVGPEGEEHEFDAPDDAYILDAAETAGVELPYSCRAGACSTCAGKIESGSVDQSDGSFLDDGQQEEGYVLTCVSYPKSDCVIHTHKEGDLY,seq_5bf42022c7989a17,"5alpha-androstane-3,17-dione",0.6593319654245681,1.762549025514465,0.8588879259805883,0.0372222679932209,2.6566696705577657,-0.2057543760760164,-1.1520382309622756,-1.0280885574219,1.6797007016768255,1.911797819012616,0.6359896467934951,1.1989327866913622,4.563856340873566,0.6593319654245681,1.327610268683722,0.5857412329482684,1.191409347595824 +fold1_WT_idx001472,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,VAVGASKVLCMSVQQASRSKVSVAPLHLESAKEPPLNTYKPKEPFTA \ No newline at end of file diff --git a/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold1_test/catpred_raw/protein_records_valid.json.gz b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold1_test/catpred_raw/protein_records_valid.json.gz new file mode 100644 index 00000000..e69de29b diff --git a/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold1_test/dlkcat_input.tsv b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold1_test/dlkcat_input.tsv new file mode 100644 index 00000000..c6db8707 --- /dev/null +++ b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold1_test/dlkcat_input.tsv @@ -0,0 +1,1070 @@ +Substrate Name Substrate SMILES Protein Sequence pair_id split +nad+ CC=CCO MANQVIRCKAAVAWEAGKPLSIEEIEVAPPQAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKPILHFMGTSTFSEYTVVADISVAKIDPSAPLDKVCLLGCGISTGYGAAVNTAKVEPGSTCAVFGLGGVGLAVIMGCKVAGASRIIGIDINKDKFAKAKEFGATECINPQDFSKSIQEVLIEMTDGGVDFSFECIGNVKVMRSALEAAHKGWGVSVVVGVAASGEEISTRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTGNLSFDQINKAFDLMHSGNSIRTVLKM fold1_WT_idx000016 test +nad+ OC1CCCCC1 MANQVIRCKAAVAWEAGKPLSIEEIEVAPPQAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKPILHFMGTSTFSEYTVVADISVAKIDPSAPLDKVCLLGCGISTGYGAAVNTAKVEPGSTCAVFGLGGVGLAVIMGCKVAGASRIIGIDINKDKFAKAKEFGATECINPQDFSKSIQEVLIEMTDGGVDFSFECIGNVKVMRSALEAAHKGWGVSVVVGVAASGEEISTRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTGNLSFDQINKAFDLMHSGNSIRTVLKM fold1_WT_idx000017 test +nad+ Cc1cn[nH]c1 STAGKVIKCKAAVLWEANKPFSLEEVEVAPPKAHEVRIKIVATGICRSDDHVVTGALAMPFPVILGHEAAGVVESVGEKVTLLKPGDAVIPLFVPQCGECRSCLSTKGNLCIKNDLSSSPTGLMADGTTRFTCKGKAIHHFIGTSTFTEYTVVHETAAAKIDSAAPLEKVCLIGCGFSTGYGAVLQTAKVEPGSTCAVFGLGGVGLSVVMGCKAAGASRIIAIDINKDKFAKAKELGATECVNPKDFKKPIHEVLTEMTGKGVDYSFEVIGRIETMTEALASCHYNYGVSVIVGVPPAAQKISFDPMLIFSGRTWKGSVFGGWKSKDAVPKLVADYMKKKFVLDPLITHTLPFTKINEGFDLLRTGKSIRTVLVL fold1_WT_idx000023 test +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 STAGKVIKCKAAVLWEANKPFSLEEVEVAPPKAHEVRIKIVATGICRSDDHVVTGALAMPFPVILGHEAAGVVESVGEKVTLLKPGDAVIPLFVPQCGECRSCLSTKGNLCIKNDLSSSPTGLMADGTTRFTCKGKAIHHFIGTSTFTEYTVVHETAAAKIDSAAPLEKVCLIGCGFSTGYGAVLQTAKVEPGSTCAVFGLGGVGLSVVMGCKAAGASRIIAIDINKDKFAKAKELGATECVNPKDFKKPIHEVLTEMTGKGVDYSFEVIGRIETMTEALASCHYNYGVSVIVGVPPAAQKISFDPMLIFSGRTWKGSVFGGWKSKDAVPKLVADYMKKKFVLDPLITHTLPFTKINEGFDLLRTGKSIRTVLVL fold1_WT_idx000025 test +nad+ CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O MHVNGKVALVTGAAQGIGRAFAEALLLKGAKVALVDWNLEAGVQCKAALDEQFEPQKTLFIQCDVADQQQLRDTFRKVVDHFGRLDILVNNAGVNNEKNWEKTLQINLVSVISGTYLGLDYMSKQNGGEGGIIINMSSLAGLMPVAQQPVYCASKHGIVGFTRSAALAANLMNSGVRLNAICPGFKNTAILESIEKEENMGQYIEYKDHIKDMIKYYGILDPPLIANGLITLIEDDALNGAIMKITTSKGIHFQDYDTTPFQAKTQ fold1_MD_idx000026 test +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 STAGKVIKCKAAVLWETNKPFSIEEIEVAPPKAHEVRIKMVATGICRTDDHAATGNFVTPLPIVLGHEGAGIVESVGEGVTSVKPGDKVIPLFSPQCGKCRVCKHPESNLCIKNDLAAPRGTLLDGTCRFTCKGKSIHNFLSTSTYSQYTVVDEMAVAKIDEASPLEKVCLIGCGFTTGYGSAVQFAKVTPGSSCAVFGLGGVGLSVIIGCKTAGAARIIGVDTNKDKFAKAKELGATECINPLDYNKPIAEVLQEMTDGGVDFSFEVVGQLDTMMSALDSCHAACGVSVIIGVPPNAQNLSVNPMLLLGGRTWKGAIFGGYKSKDAVPKLVADFMAKKFPLEPLITHVLPFEKINEGFDLLRSGKSIRTVLTF fold1_WT_idx000028 test +nadh CCCCCCO MSTAGKVIKCKAAVLWELHKPFTIEDIEVAPPKAHEVRIKMVATGVCRSDDHVVSGTLVTPLPAVLGHEGAGIVESVGEGVTCVKPGDKVIPLFSPQCGECRICKHPESNFCSRSDLLMPRGTLREGTSRFSCKGKQIHNFISTSTFSQYTVVDDIAVAKIDGASPLDKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVIIGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYSKPIQEVLQEMTDGGVDFSFEVIGRLDTMTSALLSCHAACGVSVVVGVPPNAQNLSMNPMLLLLGRTWKGAIFGGFKSKDSVPKLVADFMAKKFPLDPLITHVLPFEKINEAFDLLRSGKSIRTVLTF fold1_WT_idx000036 test +acetaldehyde N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSTAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICHTDDHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQNLSINPMLLLTGRTWKGAVYGGFKSKEGIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTVLTF fold1_WT_idx000037 test +1-octanol Cc1cc(O)c2ccccc2c1O MSSGIHVALVTGGNKGIGLAIVRDLCRLFSGDVVLTARDVTRGQAAVQQLQAEGLSPRFHQLDIDDLQSIRALRDFLRKEYGGLDVLVNNAGIAFKVADPTPFHIQAEVTMKTNFFGTRDVATELLPLIKPQGRVVNVSSIMSVRALKSCSPELQQKFRSETITEEELVGLMNKFVEDTKKGVHQKEGWPSSAYGVTKIGVTVLSRIHARKLSEQRKGDKILLNACCPGWVRTDMAGPKATKSPEEGAETPVYLALLPPDAEGPHGQFVSEKRVEQW fold1_MD_idx000042 test +1-octanol CC1=C(/C=C/C(C)=C\C=C\C(C)=C\CO)C(C)(C)CCC1 MSTAGKVIKCKAAVLWELHKPFTIEDIEVAPPKAHEVRIKMVATGVCRSDDHVVSGTLVTPLPAVLGHEGAGIVESVGEGVTCVKPGDKVIPLFSPQCGECRICKHPESNFCSRSDLLMPRGTLREGTSRFSCKGKQIHNFISTSTFSQYTVVDDIAVAKIDGASPLDKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVIIGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYSKPIQEVLQEMTDGGVDFSFEVIGRLDTMTSALLSCHAACGVSVVVGVPPNAQNLSMNPMLLLLGRTWKGAIFGGFKSKDSVPKLVADFMAKKFPLDPLITHVLPFEKINEAFDLLRSGKSIRTVLTF fold1_WT_idx000042 test +1-pentanol O=C1C(=O)c2ccccc2-c2ccccc21 MDPKSQRVKFNDGHFIPVLGFGTYAPEEVPKSEALEATKFAIEVGFRHVDSAHLYQNEEQVGQAIRSKIADGTVKREDIFYTSKLWCNSLQPELVRPALEKSLQNLQLDYVDLYIIHSPVSLKPGNKFVPKDESGKLIFDSVDLCHTWEALEKCKDAGLTKSIGVSNFNCKQLEKILNKPGLKYKPVCNQVECHPYLNQSKLLEFCKSHDIVLVAYAALGAQLLSEWVNSNNPVLLEDPVLCAIAKKHKQTPALVALRYQVQRGVVVLAKSFNKKRIKENMQVFDFELTPEDMKAIDGLNRNTRYYDFQQGIGHPEYPFSEEY fold1_MD_idx000056 test +2-buten-1-ol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPWQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNNSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP fold1_WT_idx000060 test +1-butanol CCCCCCCCO MSTAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICHTDDHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQNLSINPMLLLTGRTWKGAVYGGFKSKEGIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTVLTF fold1_WT_idx000063 test +12-hydroxydodecanoic acid O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O MAKYYNEPCHTFNEYLLIPGLSTVDCIPSNVNLSTPLVKFQKGQQSEINLKIPLVSAIMQSVSGEKMAIALAREGGISFIFGSQSIESQAAMVHAVKNFKAGFVVSDSNVKPDQTFADVLAISQRTTHNTVAVTDDGTPHGVLLGLVTQRDYPIDLTQTETKVSDMMTPFSKLVTAHQDTKLSEANKIIWEKKLNALPIIDDDQHLRYIVFRKDYDRSQVCHNELVDSQKRYLVGAGINTRDFRERVPALVEAGADVLCIDSSDGFSEWQKITIGWIREKYGDKVKVGAGNIVDGEGFRYLADAGADFIKIGIGGGSICITREQKGIGRGQATAVIDVVAERNKYFEETGIYIPVCSDGGIVYDYHMTLALAMGADFIMLGRYFARFEESPTRKVTINGSVMKEYWGEGSSRARNWQRFDLGGKQKLSFEEGVDSYVPYAGKLKDNVEASLNKVKSTMCNCGALTIPQLQSKAKITLVSSVSIVEGGAHDVIVKDRINDYHPK fold1_MD_idx000064 test +nadh N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MLRIAKEALTFDDVLLVPAHSTVLPNTADLSTQLTKTIRLNIPMLSAAMATVTEARLAIALAQEGGIGFIHKNMSIERQAEEVRRVKKHESGVVTDPQTVLPTTTLREVKELTERNGFAGYPVVTEENELVGIITGRDVRFVTDLNQPVSVYMTPKERLVTVREGEAREVVLAKMHEKRVEKALVVDDEFHLIGMITVKDFQKAERKPNACKDEQGRLRVGAAVGAGAGNEERVDALVAAGVDVLLIDSSHGHSEGVLQRIRETRAKYPDLQIIGGNVATAAGARALAEAGCSAVKVGIGPGSICTTRIVTGVGVPQITAVADAVEALEGTGIPVIADGGIRFSGDIAKAIAAGASAVMVGSMLAGTEESPGEIELYQGRSYKSYRGMGSLGAMSKGSSDRYFQSDNAADKLVPEGIEGRVAYKGRLKEIIHQQMGGLRSCMGLTGCGTIDELRTKAEFVRISGAGIQESHVHDVTITKESPNYRLGS fold1_MD_idx000074 test +ethanol CCO MSTAGKVIKCKAAVLWEEKKPFSIEEVEVAPPKAHEVRIKMVATGICRSDDHVVSGTLVTPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFTPQCGKCRVCKHPEGNFCLKNDLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVTALSCCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGAIFGGFKSKDSVPKLVADFMAKKFALDPLITHVLPFEKINEGFDLLRSGESIRTILTF fold1_WT_idx000076 test +ethanol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MLRIAKEALTFDDVLLVPAHSTVLPNTADLSTQLTKTIRLNIPMLSAAMDTVTEARLAIALAQEGGIGFIHKNMSIERQAEEVRRVKKHESGVVTDPQTVLPTTTLREVKELTERNGFAGYPVVTEENELVGIITGRDVRFVTDLNQPVSVYMTPKERLVTVREGEAREVVLAKMHEKRVEKALVVDDEFHLIGMITVKDFQKAERKPNACKDEQGRLRVGAAVGAGAGNEERVDALVAAGVDVLLIDSSHGHSEGVLQRIRETRAKYPDLQIIGGNVATAAGARALAEAGCSAVKVGIGPGSICTTRIVTGVGVPQITAVADAVEALEGTGIPVIADGGIRFSGDIAKAIAAGASAVMVGSMLAGTEASPGEIELYQGRSYKSYRGMGSLGAMSKGSSDRYFQSDNAADKLVPEGIEGRVAYKGRLKEIIHQQMGGLRSCMGLTGCGTIDELRTKAEFVRISGAGIQESHVHDVTITKESPNYRLGS fold1_MD_idx000077 test +ethanol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MLRIAKEALTFDDVLLVPAHSTVLPNTADLSTQLTKTIRLNIPMLSAAMDTVTEARLAIALAQEGGIGFIHKNMSIERQAEEVRRVKKHESGVVTDPQTVLPTTTLREVKELTERNGFAGYPVVTEENELVGIITGRDVRFVTDLNQPVSVYMTPKERLVTVREGEAREVVLAKMHEKRVEKALVVDDEFHLIGMITVKAFQKAERKPNACKDEQGRLRVGAAVGAGAGNEERVDALVAAGVDVLLIDSSHGHSEGVLQRIRETRAKYPDLQIIGGNVATAAGARALAEAGCSAVKVGIGPGSICTTRIVTGVGVPQITAVADAVEALEGTGIPVIADGGIRFSGDIAKAIAAGASAVMVGSMLAGTEESPGEIELYQGRSYKSYRGMGSLGAMSKGSSDRYFQSDNAADKLVPEGIEGRVAYKGRLKEIIHQQMGGLRSCMGLTGCGTIDELRTKAEFVRISGAGIQESHVHDVTITKESPNYRLGS fold1_MD_idx000081 test +ethanol CCCCCCO MSTAGKVIKCKAAVLWEEKKPFSIEEVEVAPPKAHEVRIKMVATGICRSDDHVVSGTLVTPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFTPQCGKCRVCKHPEGNFCLKNDLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVTALSCCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGAIFGGFKSKDSVPKLVADFMAKKFALDPLITHVLPFEKINEGFDLLRSGESIRTILTF fold1_WT_idx000081 test +nad+ OC1CCCCC1 MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAVGICGTDDHVVSGTMVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLAIPQCGKCRICKNPESNYCLKNDVSNPQGTLQDGTSRFTCRRKPIHHFLGISTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAIMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSMNPMLLLTGRTWKGAILGGFKSKECVPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTILMF fold1_WT_idx000090 test +(r)-2-butanol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MDLSAASHRIPLSDGNSIPIIGLGTYSEPKSTPKGACATSVKVAIDTGYRHIDGAYIYQNEHEVGEAIREKIAEGKVRREDIFYCGKLWATNHVPEMVRPTLERTLRVLQLDYVDLYIIHVPMAFKPGDEIYPRDENGKWLYHKSNLCATWEAMEACKDAGLVKSLGVSNFNRRQLELILNKPGLKHKPVSNQVECHPYFTQPKLLKFCQQHDIVITAYSPLGTSRNPIWVNVSSPPLLKDALLNSLGKRYNKTAAQIVLRFNIQRGVVVIPKSFNLERIKENFQIFDFSLTEEEMKDIEALNKNVRFVELLMWRDHPEYPFHDEY fold1_MD_idx000099 test +1-hexanol C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAAGICRSDEHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRICKNPESNYCLKNDLGNPRGTLQDGTRRFTCSGKPIHHFVGVSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSINPMLLLTGRTWKGAIFGGFKSKESVPKLVADFMAKKFSLDALITNILPFEKINEGFDLLRSGKSIRTVLTF fold1_WT_idx000102 test +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MDSISLRVALNDGNFIPVLGFGTTVPEKVAKDEVIKATKIAIDNGFRHFDSAYLYEVEEEVGQAIRSKIEDGTVKREDIFYTSKLWSTFHRPELVRTCLEKTLKSTQLDYVDLYIIHFPMALQPGDIFFPRDEHGKLLFETVDICDTWEAMEKCKDAGLAKSIGVSNFNCRQLERILNKPGLKYKPVCNQVECHLYLNQSKMLDYCKSKDIILVSYCTLGSSRDKTWVDQKSPVLLDDPVLCAIAKKYKQTPALVALRYQLQRGVVPLIRSFNAKRIKELTQVFEFQLASEDMKALDGLNRNFRYNNAKAFDDHPNHPFTDE fold1_MD_idx000107 test +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MDLTNKNVIFVAALGGIGLDTSRELVKRNLKNFVILDRVENPTALAELKAINPKVNITFHTYDVTVPVAESKKLLKKIFDQLKTVDILINGAGILDDHQIERTIAINFTGLVNTTTAILDFWDKRKGGPGGIIANICSVTGFNAIHQVPVYSASKAAVVSFTNSLAKLAPITGVTAYSINPGITRTPLVHTFNSWLDVEPRVAELLLSHPTQTSEQCGQNFVKAIEANKNGAIWKLDLGTLEAIEWTKHWDSHI fold1_WT_idx000111 test +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MDSISLRVALNDGNFIPVLGFGTTVPEKVAKDEVIKATKIAIDNGFRHFDSAYLYEVEEEVGQAIRSKIEDGTVKREDIFYTSKLWSTFHRPELVRTCLEKTLKSTQLDYVDLYIIHFPMALQPGDIFFPRDEHGKLLFETVDICDTWEAMEKCKDAGLAKSIGVSNFNCRQLERILNKPGLKYKPVCNQVECHLYLNQSKMLDYCKSKDIILVSYATLGSSRDKTWVDQKSPVLLDDPVLCAIAKKYKQTPALVALRYQLQRGVVPLIRSFNAKRIKELTQVFEFQLASEDMKALDGLNRNFRYNNAKYFDDHPNHPFTDE fold1_MD_idx000119 test +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MDSISLRVALNDGNFIPVLGFGTTVPEKVAKDEVIKATKIAIDNGFRHFDSAYLYEVEEEVGQAIRSKIEDGTVKREDIFYTSKLWSTFHRPELVRTCLEKTLKSTQLDYVDLYIIHFPMALQPGDIFFPRDEHGKLLFETVDICDTWEAMEKCKDAGLAKSIGVSNFNCRQLERILNKPGLKYKPVCNQVECHLYLNQSKMLDYCKSKDIILVSYCTLGSSRDKTWVDQKSPVLLDDPVLAAIAKKYKQTPALVALRYQLQRGVVPLIRSFNAKRIKELTQVFEFQLASEDMKALDGLNRNFRYNNAKYFDDHPNHPFTDE fold1_MD_idx000120 test +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAGRWNLEGCTALVTGGSRGIGYGIVEELASLGASVYTCSRNQKELNDCLTQWRSKGFKVEASVCDLSSRSERQELMNTVANHFHGKLNILVNNAGIVIHKEAKDYTVEDYSLIMSINFEAAYHLSVLAHPFLKASERGNVVFISSVSGALAVPYEAVYGATKGAMDQLTRCLAFEWAKDNIRVNGVGPGVIATSLVEMTIQDPEQKENLNKLIDRCALRRMGEPKELAAMVAFLCFPAASYVTGQIIYVDGGLMANCGF fold1_MD_idx000127 test +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAGRWNLEGCTALVTGGSRGIGYGIVEELASLGASVYTCSRNQKELNDCLTQWRSKGFKVEASVCDLSSRSERQELMNTVANHFHGKLNILVNNAGIVIYKEAKDYTVEDYSLIMSINFEAAYHLSVLAHPFLKASERGNVVFISSVAGALAVPYVAVYGATKGAMDQLTRCLAFEWAKDNIRVNGVGPGVIATSLVEMTIQDPEQKENLNKLIDRCALRRMGEPKELAAMVAFLCFPAASYVTGQIIYVDGGLMANCGF fold1_MD_idx000131 test +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 AASSTNARLTNPPRLLSKPRLSPTSVANLRFPAADFSTRFFADSSSPRLRSVPFPVVFSDQRRRRSMEPSNVYVASNSTEMEIGSHDIVKNPSLICAPVMADSIDKMVIETSKAHELGADLVEIRLDWLKDFNPLEDLKTIIKKSPLPTLFTYRPKWEGGQYEGDENERRDVLRLAMELGADYIDVELQVASEFIKSIDGKKPGKFKVIVSSHNYQNTPSVEDLDGLVARIQQTGADIVKIATTAVDIADVARMFHITSKAQVPTIGLVMGERGLMSRILCSKFGGYLTFGTLDSSKVSAPGQPTIKDLLDLYNFRRIGPDTKVYGIIGKPVSHSKSPIVHNQAFKSVDFNGVYVHLLVDNLVSFLQAYSSSDFAGFSCTIPHKEAALQCCDEVDPLAKSIGAVNTILRRKSDGKLLGYNTDCIGSISAIEDGLRSSGDPSSVPSSSSPLASKTVVVIGAGGAGKALAYGAKEKGAKVVIANRTYERALELAEAIGGKALSLTDLDNYHPEDGMVLANTTSMGMQPNVEETPISKDALKHYALVFDAVATPRITRLLREAEESGAITVSGSEMFVRQAYEQFEIFTGLPAPKELYWQIMSKY fold1_MD_idx000142 test +nad+ CCCCCCO MANEVIKCKAAVAWEAGKPLSIEEIEVAPPKAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKTILHYMGTSTFSEYTVVADISVAKIDPLAPLDKVCLLGCGISTGYGAAVNTAKLEPGSVCAVFGLGGVGLAVIMGCKVAGASRIIGVDINKDKFARAKEFGATECINPQDFSKPIQEVLIEMTDGGVDYSFECIGNVKVMRAALEACHKGWGVSVVVGVAASGEEIATRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTHNLSFDEINKAFELMHSGKSIRTVVKI fold1_WT_idx000145 test +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MKQLTILGSTGSIGCSTLDVVRHNPEHFRVVALVAGKNVTRMVEQCLEFSPRYAVMDDEASAKLLKTMLQQQGSRTEVLSGQQAACDMAALEDVDQVMAAIVGAAGLLPTLAAIRAGKTILLANKESLVTCGRLFMDAVKQSKAQLLPVDSEHNAIFQSLPQPIQHNLGYADLEQNGVVSILLTGSGGPFRETPLRDLATMTPDQACRQPNWSMGRKISVDSATMMNKGLEYIEARWLFNASASQMEVLIHPQSVIHSMVRYQDGSVLAQLGEPDMRTPIAHTMAWPNRVNSGVKPLDFCKLSALTFAAPDYDRYPCLKLAMEAFEQGQAATTALNAANEITVAAFLAQQIRFTDIAALNLSVLEKMDMREPQCVDDVLSVDANAREVARKEVMRLAS fold1_MD_idx000145 test +nad+ O=C([O-])C(=O)CO MKIIAYAVRDDERPFFDTWMKENPDVEVKLVPELLTEDNVDLAKGFDGADVYQQKDYTAEVLNKLADEGVKNISLRNVGVDNLDVPTVKARGLNISNVPAYSPNAIAELSVTQLMQLLRQTPLFNKKLAKQDFRWAPDIAKELNTMTVGVIGTGRIGRAAIDIFKGFGAKVIGYDVYRNAELEKEGMYVDTLDELYAQADVITLHVPALKDNYHMLNADAFSKMKDGAYILNFAKGTLIDSEDLIKALDSGKVAGAALDTYEYETKIFNKDLEGQTIDDKVFMNLFNRDNVLITPHTAFYTETAVHNMVHVSMNSNKQFIETGKADTQVKFD fold1_MD_idx000149 test +nad+ O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1 MDVTAKYELIGLMAYPIRHSLSPEMQNKALEKAGLPFTYMAFEVDNDSFPGAIEGLKALKMRGTGVAMPNKQLACEYVDELTPAAKLVGAINTIVNDDGYLRGYNTDGTGHIRAIKESGFDIKGKTMVLLGAGGASTAIGAQGAIEGLKEIKLFNRRDEFFDKALAFAQRVNENTDCVVTVTDLADQQAFAEALASADILTNGTKVGMKPLENESLVNDISLLHPGLLVTECVYNPHMTKLLQQAQQAGCKTIDGYGMLLWQGAEQFTLWTGKDFPLEYVKQVMGFGA fold1_MD_idx000156 test +nad+ O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1 MDVTAKYELIGLMAYPIRHSLSPEMQNKALEKAGLPFTYMAFEVDNDSFPGAIEGLKALKMRGTGVSMPNKQLACEYVDELTPAAKLVGAINTIVNDDGYLRGYNTDGTGHIRAIKESGFDIKGKTMVLLGAGGASTAIGAQGAIEGLKEIKLFNRRDEFFDKALAFAQRVNENTDCVVTVTDLADQQAFAEALASADILTNGTKVGMKPLENESLVNDISLLHPGLLVTECVYNPHMTKLLQQAQQAGCKTIDGYGMLLWAGAEQFTLWTGKDFPLEYVKQVMGFGA fold1_MD_idx000159 test +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MLYANPNTESSPVGFRKKYDNFI fold1_WT_idx000160 test +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSIPETQKGVIFYESHGKLEYKDIPVPKPKANELLINVKYSGVCHTDLHAWHGDWPLPVKLPLVGGHEGAGVVVGMGENVKGWKIGDYAGIKWLNGSCMACEYCELGNESNCPHADLSGYTHDGSFQQYATADAVQAAHIPQGTDLAQVAPILCAGITVYKALKSANLMAGHWVAISGAAGGLGSLAVQYAKAMGYRVLGIDGGEGKEELFRSIGGEVFIDFTKEKDIVGAVLKATDGGAHGVINVSVSEAAIEASTRYVRANGTTVLVGMPAGAKCCSDVFNQVVKSISIVGSYVGNRADTREALDFFARGLVKSPIKVVGLSTLPEIYEKMEKGQIVGRYVVDTSK fold1_WT_idx000161 test +nad+ CCC(=O)C(C)=O MELFLAGRRVLVTGAGKGIGRGTVQALHATGARVVAVSRTQADLDSLVRECPGIEPVCVDLGDWEATERALGSVGPVDLLVNNAAVALLQPFLEVTKEAFDRSFEVNLRAVIQVSQIVARGLIARGVPGAIVNVSSQCSQRAVTNHSVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTSMGQATWSDPHKAKTMLNRIPLGKFAEVEHVVNAILFLLSDRSGMTTGSTLPVEGGFWAC fold1_WT_idx000171 test +nad+ CCCC(=O)C(C)=O MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAHVVAVSRTQADLDSLVSECPGVETVCVDLADWEATEQALSSVGPVDLLVNNAAVALLQPFLEVTKEAFDMSFNVNLRAVIQVSQIVARGMIARGAPGAIVNVSSQASQRALANHSVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTSMGRTNWSDPHKAKVMLDRIPLGKFAEVENVVDAILFLLSHRSNMTTGSTLPVDGGFLVT fold1_WT_idx000173 test +nad+ O=C([O-])C[C@H](O)C(=O)[O-] MLSRLRVVSTTCTLACRHLHIKEKGKPLMLNPRTNKGMAFTLQERQMLGLQGLLPPKIETQDIQALRFHRNLKKMTSPLEKYIYIMGIQERNEKLFYRILQDDIESLMPIVYTPTVGLACSQYGHIFRRPKGLFISISDRGHVRSIVDNWPENHVKAVVVTDGERILGLGDLGVYGMGIPVGKLCLYTACAGIRPDRCLPVCIDVGTDNIALLKDPFYMGLYQKRDRTQQYDDLIDEFMKAITDRYGRNTLIQFEDFGAHNAFRFLRKYREKYCTFNDDIQGTAAVALAGLLAAQKVISKPISEHKILFLGAGEAALGIANLIVMSMVENGLSEQEAQKKIWMFDKYGLLVKGRKAKIDSYQEPFTHSAPESIPDTFEDAVNILKPSTIIGVAGAGRLFTPDVIRAMASINERPVIFALSNPTAQAECTAEEAYTLTEGRCLFASGSPFGPVKLTDGRVFTPGQGNNVYIFPGVALAVILCNTRHISDSVFLEAAKALTSQLTDEELAQGRLYPPLANIQEVSINIAIKVTEYLYANKMAFRYPEPEDKAKYVKERTWRSEYDSLLPDVYEWPESASSPPVITE fold1_MD_idx000179 test +nad+ Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MLSRLRVVSTTCTLACRHLHIKEKGKPLMLNPRTNKGMAFTLQERQMLGLQGLLPPKIETQDIQALRFHRNLKKMTSPLEKYIYIMGIQERNEKLFYRILQDDIESLMPIVYTPTVGLACSQYGHIFRRPKGLFISISDRGHVRSIVDNWPENHVKAVVVTDGERILGLGDLGVYGMGIPVGKLCLYTACAGIRPDRCLPVCIDVGTDNIALLKDPFYMGLYQKRDRTQQYDDLIDEFMKAITDRYGRNTLIQFEDFGNHNAFRFLRKYREKYCTFNDDIQGTAAVALAGLLAAQKVISKPISEHKILFLGAGEAALGIANLIVMSMVENGLSEQEAQKKIWMFDKYGLLVKGRKAKIDSYQEPFTHSAPESIPDTFEDAVNILKPSTIIGVAGAGRLFTPDVIRAMASINERPVIFALSNPTAQAECTAEEAYTLTEGRCLFASGSPFGPVKLTDGRVFTPGQGNNVYIFPGVALAVILCNTRHISDSVFLEAAKALTSQLTDEELAQGRLYPPLANIQEVSINIAIKVTEYLYANKMAFAYPEPEDKAKYVKERTWRSEYDSLLPDVYEWPESASSPPVITE fold1_MD_idx000192 test +nad+ O=C(CO)CO MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT fold1_WT_idx000202 test +all-trans-retinal N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MLSTRTAAVAASASPASPWKLGGRSEGGASCDGCRTYRNTLRRRAAPAKVRALPPRRVDAVAMVSNAETETEKEQEEAAAASEELPVMPWATSVASGYTLLRDPHHNKGLAFTEEERDGHYLRGLLPPAVLSQELQIKKFMNTLRQYQTPLQRYIAMMNLQETDERLFYKLLIDNVVELLPFVYTPTVGEACQKYGSIFGRPQGLYVSLKDKGKVLEVLRNWPHRNIQVICVTDGELILGLGDLGCQGMGIPVGKLALYTALGGVDPSVCLPITIDVGTNNEFLLNDEFYIGLRQKRATGEEYDELIEEFMSAVKQFYGEKVLIQFEDFANHNAFDLLEKYSKSHLVFNDDIQGTASVVLAGLLAALKMVGGTLAEQTYLFLGAGEAGTGIAELIALEISKQTNAPIEECRKKVWLVDSKGLIVDSRKGSLQPFKKPWAHEHEPLKTLYDAVQSIKPTVLIGTSGVGRTFTKEIIEAMSSFNERPIIFSLSNPTSHSECTAEQAYTWSQGRSIFASGSPFAPVEYEGKTFVPGQSNNAYIFPGLGLGLVISGAVRVHEDMLLAASKALADQATQDNFEKGSIFPPFTSIRKISAHIAAAVAGKAYELGLATRLPPPSDLVKYAENCMYTPVYRNYR fold1_MD_idx000215 test +9-cis-retinal O=C[C@@H](O)[C@H](O)CO MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT fold1_WT_idx000219 test +nadh O=C(CO)[C@H](O)[C@H](O)CO MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT fold1_WT_idx000229 test +nadh N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPDIAGQDKANPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTKDFESLMDGAKLLKCSEFGDAIIENM fold1_MD_idx000231 test +ethanol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPDIAGQDKANPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTGDFEGLMDGAKLLKCSEFGDAIIENM fold1_MD_idx000234 test +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAKIKVEGTVVELDGDEMTRVIWKDIKDRLILPYLDVNLDYYDLGIEHRDETDDQVTIDAAHAIQKHHVGVKCATITPDEARVKEFGLKKMWKSPNGTIRNILGGTIFREPIVMSNVPRLVPGWTKPIVVARHAFGDQYKATDFKVPGAGQLTVTFTPDDGSEPIQHVVYNYGEDGGVAQVQYNVNDSIRGFARACFNYGLMRHYPVYLSTKNTILKAYDGQFKDIFAEVFETEYKDRYAEAGLTYEHRLIDDMVASSLKWHGGYIWACKNYDGDVQSDSVAQGFGSLGLMTSVLMTPDGQTVEAEAAHGTVTDHYRRWQKGEKTSTNPIASIFAWTGGLKHRADLDGTPEVRHFAKTLEKVIVDTVEGGQMTKDLAMLIGPDEPWLDTDGFMNALDENLAKALAE fold1_MD_idx000235 test +ethanol O=C(CO)[C@H](O)[C@@H](O)CO MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAQVVAVSRTREDLDSLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVATLQPFLEVTKEACDTSFNVNFRAVVQVSQIVARGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTPMGRANWSDPHKAKVMLDRIPLGKFAEVENVVDTILFLLSNRSSMTTGSALPVDGGFLAT fold1_WT_idx000237 test +ethanol O=C(O)CC(C(=O)O)C(O)C(=O)O MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHMGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM fold1_MD_idx000237 test +ethanol O=C(O)CC[C@@H](O)C(=O)O MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIFAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM fold1_MD_idx000240 test +ethanol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT fold1_WT_idx000242 test +ethanol OC[C@@H](O)C(O)[C@@H](O)CO MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVALLQPFLEVTKEACDTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT fold1_WT_idx000244 test +ethanol O=C(O)CCC(=O)C(=O)O MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFCENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM fold1_MD_idx000246 test +ethanol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGRQAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL fold1_MD_idx000250 test +ethanol O=C(O)CCC(=O)C(=O)O MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIQNILGGTVFREAIICKNIPRLVSGWVKPIIIGRHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL fold1_MD_idx000257 test +ethanol O=C(O)CCC(=O)C(=O)O MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGGHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL fold1_MD_idx000260 test +ethanol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MWLYLAVFVGLYYLLHWYRERQVLSHLRDKYVFITGCDSGFGKLLARQLDARGLRVLAACLTEKGAEQLRGQTSDRLETVTLDVTKTESVAAAAQWVKECVRDKGLWGLVNNAGISLPTAPNELLTKQDFVTILDVNLLGVIDVTLSLLPLVRRARGRVVNVSSVMGRVSLFGGGYCISKYGVEAFSDSLRRELSYFGVKVAMIEPGYFKTAVTSKERFLKSFLEIWDRSSPEVKEAYGEKFVADYKKSAEQMEQKCTQDLSLVTNCMEHALIACHPRTRYSAGWDAKLLYLPMSYMPTFLVDAIMYWVSPSPAKAL fold1_WT_idx000266 test +ethanol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEATKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAVEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY fold1_WT_idx000272 test +1-octanol OCC1(O)OC[C@@H](O)[C@@H](O)[C@H]1O MSPSAVDDAPKATGAAISVKPNIGVFTNPKHDLWISEAEPSADAVKSGADLKPGEVTIAVRSTGICGSDVHFWHAGCIGPMIVEGDHILGHESAGEVIAVHPTVSSLQIGDRVAIEPNIICNACEPCLTGRYNGCEKVEFLSTPPVPGLLRRYVNHPAVWCHKIGNMSWENGALLEPLSVALAGMQRAKVQLGDPVLVCGAGPIGLVSMLCAAAAGACPLVITDISESRLAFAKEICPRVTTHRIEIGKSAEETAKSIVSSFGGVEPAVTLECTGVESSIAAAIWASKFGGKVFVIGVGKNEISIPFMRASVREVDIQLQYRYSNTWPRAIRLIESGVIDLSKFVTHRFPLEDAVKAFETSADPKSGAIKVMIQSLD fold1_WT_idx000277 test +1-octanol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MNILLFGKTGQVGWELQRSLAPVGNLIALDVHSKEFCGDFSNPKGVAETVRKLRPDVIVNAAAHTAVDKAESEPELAQLLNATSVEAIAKAANETGAWVVHYSTDYVFPGTGDIPWQETDATSPLNVYGKTKLAGEKALQDNCPKHLIFRTSWVYAGKGNNFAKTMLRLAKERQTLSVINDQYGAPTGAELLADCTAHAIRVALNKPEVAGLYHLVAGGTTTWHDYAALVFDEARKAGITLALTELNAVPTSAYPTPASRPGNSRLNTEKFQRNFDLILPQWELGVKRMLTEMFTTTTI fold1_WT_idx000280 test +1-octanol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRLLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM fold1_MD_idx000285 test +1-octanol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRNLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM fold1_MD_idx000290 test +4-oxoretinal N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MQFNVAIMTKRTFGVIGLAVMGENLALNVESRGFPIAVFNRTPNKTEKFMAERAVGKDIKAAYTVEEFVQLLERPRKILVMVKAGGPVDAVINELKPLLEEGDMIIDGGNSLYEDTERRTKDLEATGLGFVGMGVSGGEEGALLGPSLMPGGTPAAYKELEPILTKIAAQVEDPDNPACVTFIGPGGAGHYVKMVHNGIEYGDMQLIAEAYDILKNGLGLSNEQLHEVFGQWNQTDELNSFLIEISTDIFAKKDPETGGHLIDYILDAAGQKGTGRWTVMSGLELGVPIPTIYAAVNARVMSSLKEERVAASGQLSGPSKTFSGDVEAWIPKVRDALYCSKMCSYAQGMALIAKASQEFGYDVNLPEIARIWKGGCIIRAGFLDKIKKAFKDNPQLPNLLLAPEFKQSILDRQGPWREVLMLANEMGIAVPAFSSSLDYFDSYRRAVLPQNLTQAQRDYFGAHTYERTDKPRGEFFHTEWLD fold1_MD_idx000296 test +indole-3-ethanol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKSHIGLIGLAVMGQNLALNIARKGYKVSVYDIIAQRTEEFVKNRVTNEEIEPHYDIESFVKSLERPRKIILMVKAGKPVDDTISQLLPHLEPGDLIIDGGNSHYMDTERRFKELSEKGILFLGMGVSGGEYGALHGPSLMPGGSREAYNLVEEILLEIAAKTEDGPCCTYVGERSAGHFVKMVHNGIEYAIMQAIAEVYHIMRDVLSLSSEEMSSIFEEWNRGELSSFLVEITYKILRKKDEETGKPMVDVILDKAEQKGTGKWTSQAALDLGIPTPSINLAVVERVISHFKDIRTRLSKLYNKRRSATQGSEEFLRDLRNSLFFAMFMAFSQGMWLIAEASKEFGYGVSLSEVLRIWKGGCIIRAKLIDTLRRYISNENAYLLENEEVMNLLKGKIDSLKNILKASIENEIPVPVLSSSYNYFMSLTEERLPANLIQAQRDFFGAHTFERVDREGVFHINWEEGEIG fold1_MD_idx000307 test +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAHVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY fold1_WT_idx000319 test +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKESIAEKDADWRKATENGFKVGTYEELIPQADLVINLTPDKVHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG fold1_MD_idx000322 test +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKEAIAEKQASWRKATENGFKVGTYEELIPQADLVINLTPDKQHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG fold1_MD_idx000329 test +nad+ O=C(O)CCC(=O)C(=O)O MAKVSLEKDKIKFLLVEGVHQKALESLRAAGYTNIEFHKGALDDEQLKESIRDAHFIGLRSRTHLTEDVINAAEKLVAIGCFCIGTNQVDLDAAAKRGIPVFNAPFSNTRSVAELVIGELLLLLRGVPEANAKAHRGVWNALAAGSFEARGKKLGIIGYGHIGTQLGILAESLGMYVYFYDIENKLPLGNATQVQHLSDLLNMSDVVSLHVPENPSTKNMMGAKEISLMKPGSLLINASRGTVVDIPALCDALASKHLAGAAIDVFPTEPATNSDPFTSPLCEFDNVLLTPHIGGSTQEAQENIGLEVAGKLIKYSDNGSTLSAVNFPEVSLPLHGGRRLMHIHENRPGVLTALNKIFAEQGVNIAAQYLQTSAQMGYVVIDIEADEDVAEKALQAMKAIPGTIRARLLY fold1_MD_idx000334 test +nad+ O=C(O)CCC(=O)C(=O)O MAKVSLEKDKIKFLLVEGVHQKALESLRAAGYTNIEFHKGALDDEQLKESIRDAHFIGLRSRTHLTEDVINAAEKLVAIGCFCIGTNQVDLDAAAKRGIPVFNAPFSNTRSVAELVIGELLLLLRGVPEANAKAHRGVGNKLAAGSFEARGKKLGIIGYGHIGTQLGILAESLGMYVYFYDIENKLPLGNATQVQHLSDLLNMSDVVSLHVPENPSTKNMMGAKEISLMKPGSLLINASRGTVVDIPALCDALASKHLAGAAIDVFPTEPATNSDPFTSPLCEFDNVLLTPHIGGSTQEAQENIGLEVAGKLIKYSDNGSTLSAVNFPEVSLPLHGGRRLMHIHENRPGVLTALNKIFAEQGVNIAAQYLQTSAQMGYVVIDIEADEDVAEKALQAMKAIPGTIRARLLY fold1_MD_idx000337 test +nad+ OC1OC[C@H](O)[C@H](O)[C@H]1O MALRWGIVSAGLISSDFTTVLRLLPRSEHQVVAVAARDLSRAKEFARKHDIPKAYGSYEELAKDPNVEVAYIGTQHPQHKATVLLCLAAGKAVLCEKPMGVNAAEVREMVAEARSRGLFLMEAIWTRFFPAVEALRSVLAQETLGDLRVVQANFGKSIANVPRSVDWAQAGGSLLDLGIYCLQFISMVYGGQKPEKISAVGRRYETGVDDTVSVLLQYPGGVQGSFTCSITSQLSNTVSVSGTKGMAQILDPCWCPTELVVKGEHKEFPLPSAPGEEFNYTNGMGMCYEAKHVRECLKKGLKESPMITLAESELLADILEEVRKAIGVTFPQDKC fold1_WT_idx000341 test +nad+ OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O MALRWGIVSAGLISSDFTTVLRLLPRSEHQVVAVAARDLSRAKEFARKHDIPKAYGSYEELAKDPNVEVAYIGTQHPQHKATVLLCLAAGKAVLCEKPMGVNAAEVREMVAEARSRGLFLMEAIWTRFFPAVEALRSVLAQETLGDLRVVQANFGKSIANVPRSVDWAQAGGSLLDLGIYCLQFISMVYGGQKPEKISAVGRRYETGVDDTVSVLLQYPGGVQGSFTCSITSQLSNTVSVSGTKGMAQILDPCWCPTELVVKGEHKEFPLPSAPGEEFNYTNGMGMCYEAKHVRECLKKGLKESPMITLAESELLADILEEVRKAIGVTFPQDKC fold1_WT_idx000343 test +nad+ COc1cc(C)ccc1O MSKTQEFRPLTLPPKLSLSDFNEFIQDIIRIVGSENVEVISSKDQIVDGSYMKPTHTHDPHHVMDQDYFLASAIVAPRNVADVQSIVGLANKFSFPLWPISIGRNSGYGGAAPRVSGSVVLDMGKNMNRVLEVNVEGAYCVVEPGVTYHDLHNYLEANNLRDKLWLDVPDLGGGSVLGNAVERGVGYTPYGDHWMMHSGMEVVLANGELLRTGMGALPDPKRPETMGLKPEDQPWSKIAHLFPYGFGPYIDGLFSQSNMGIVTKIGIWLMPNPRGYQSYLITLPKDGDLKQAVDIIRPLRLGMALQNVPTIRHILLDAAVLGDKRSYSSRTEPLSDEELDKIAKQLNLGRWNFYGALYGPEPIRRVLWETIKDAFSAIPGVKFYFPEDTPENSVLRVRDKTMQGIPTYDELKWIDWLPNGAHLFFSPIAKVSGEDAMMQYAVTKKRCQEAGLDFIGTFTVGMREMHHIVCIVFNKKDLIQKRKVQWLMRTLIDDCAANGWGGYRTHLAFMDQIMETYNWNNSSFLRFNEVLKNAVDPNGIIAPGKSGVWPSQYSHVTWKL fold1_MD_idx000343 test +nad+ OC1OC[C@@H](O)[C@H](O)[C@H]1O MASGNPYTLKWGIMATGGIAETFCKDLLCNPAIRGADDVRHEIVAVASSSSSKRAEEFLQRIDGAFDAKTYGSYPELVADPNVDIVYVATPHSHHFQNTMLALEAGKNVLCEKAFTVTAAQARKLVETAKAKKLFLMEAVWTRYFPLSIKIRELIAAGEIGTVFRTIADLSINANSEQGQALKFADSHRMVNPDLAGGATLDLGVYPLTWVFQTLYHLQPEEDKEAPTVVASSNKYTTGADENTAIICSFPRHNSIGIASTTMRADTDPEKDTIPAVRIQGSKGEIQVFFPTYRPLKYKVVKTNGEAQTVDCPIPGDPARKGSGHGMFWEADECARCLRDGKLESATLPWKESIVIMETMEEALRQGGVTYPELITTDVYDPKSPLNTGNQ fold1_WT_idx000346 test +nad+ O=O MSQNLFNVEDYRKLRQKRLPKMVYDYLEGGAEDEYGVKHNRDVFQQWRFKPKRLVDVSRRSLQAEVLGKRQSMPLLIGPTALNGALWPKGDLALARAATKAGIPFVLSTASNMSIEDLARQCDGDLWFQLYVIHREIAQGMVLKALHTGYTTLVLTTDVAVNGYRERDLHNRFKIPMSYSAKVVLDGCLHPRWSLDFVRHGMPQLANFVSSQTSSLEMQAALMSRQMDASFNWEALRWLRDLWPHKLLVKGLLSAEDADRCIAEGADGVILSNHGGRQLDCAISPMEVLAQSVAKTGKPVLIDSGFRRGSDIVKALALGAEAVLLGRATLYGLAARGETGVDEVLTLLKADIDRTLAQIGCPDITSLSPDYLQNEGVTNTAPVDHLIGKGTHA fold1_MD_idx000354 test +methanol COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDLMRPMDITDPHK fold1_MD_idx000372 test +methanol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MPSNCRRFEGKVAIVTAATKGIGLAIAERLLDEGASVVIGSRNQKNVDEAIEYLKNKGLTKVAGIAGHIASTDDQKKLVDFTLQKFGKINILVNNHGINPAFGHILEVSDQVWDKLFEVNVKAGFQMTKLVHPHIAKEGGGAIIFNASYSAYKSPPGIAAYGVTKTTLVGLTRALAMGLAKDNIRVNGIAPGVIKTKMSQVLWDGGEDAEKELTDIQEIALGRLGVPDDCAGTVAYLASDDSSYITGEMIIIAGGVQARL fold1_WT_idx000373 test +methanol COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHALEHEDYDMMRPMDITDPHK fold1_MD_idx000375 test +methanol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MGIMEAERKTTGWAARDPSGILSPYTYTLRETGPEDVNIRIICCGICHTDLHQTKNDLGMSNYPMVPGHEVVGEVVEVGSDVSKFTVGDIVGVGCLVGCCGGCSPCERDLEQYCPKKIWSYNDVYINGQPTQGGFAKATVVHQKFVVKIPEGMAVEQAAPLLCAGVTVYSPLSHFGLKQPGLRGGILGLGGVGHMGVKIAKAMGHHVTVISSSNKKREEALQDLGADDYVIGSDQAKMSELADSLDYVIDTVPVHHALEPYLSLLKLDGKLILMGVINNPLQFLTPLLMLGRKVITGSFIGSMKETEEMLEFCKEKGLSSIIEVVKMDYVNTAFERLEKNDVRYRFVVDVEGSNLDA fold1_WT_idx000384 test +glycol COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEESEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGEFIQVGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPEYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTGAPKVGTTEIWSIINPGRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEEGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDRHK fold1_MD_idx000385 test +glycol COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEESEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGEFIQVGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPEYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTGAPKVGTTEIWSIINPGRGIHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEEGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDRHK fold1_MD_idx000386 test +glycol O=C/C=C/c1ccc(O)cc1 MVDQNKAFGWAANDESGVLSPFHFSRRENGENDVTVKILFCGVCHSDLHTIKNHWGFSRYPIIPGHEIVGIATKVGKNVTKFKEGDRVGVGVIIGSCQSCESCNQDLENYCPKVVFTYNSRSSDGTSRNQGGYSDVIVVDHRFVLSIPDGLPSDSGAPLLCAGITVYSPMKYYGMTKESGKRLGVNGLGGLGHIAVKIGKAFGLRVTVISRSSEKEREAIDRLGADSFLVTTDSQKMKEAVGTMDFIIDTVSAEHALLPLFSLLKVNGKLVALGLPEKPLDLPIFSLVLGRKMVGGSQIGGMKETQEMLEFCAKHKIVSDIELIKMSDINSAMDRLAKSDVRYRFVIDVANSLLPESSAEILTEQVDHGVSITSRF fold1_WT_idx000386 test +glycol COc1ccccc1O MNTDRRTLLKLTAGLLLSPLARGQASFPEPPVLKSREGLLEVRLKAAPTPVTVAGREARLWTYGGSFPGPTLRVRPGDTVRLELENLLPESTNLHWHGLPISPKVDDPFLEIPPRETWSYVFTVPQDLAGTFWYHPHLHGRVAPQLFAGLAGAIVVESPVDGIPELREAEEHLLVLKDLELASGRPAAHTPMDWINGKEGNLLLVNGASRPTLRASKATLRLRLLNASNARYYRLQLEGHPLYLIASDGGFLEEPYEVPELLLAPGERAEVLVRFQKEGAFRLLALPYDRGVHMMGGMEHMGHGGMAMGTSQRPQTLLTLVAPPRPKPLPLPKALAKLPALSPNQARVTRRITFTEDMMAGRFFINGKTFDHRRVDFRGRVGDLEVWELENQGDMDHPFHLHTHPFQVLSVNGKAFPYRALKDVVNLKAKEVVRLLVPLKDLPGKTVFHCHIVEHDDRGMMGVLEVG fold1_MD_idx000388 test +glycol COc1ccccc1O MNTDRRTLLKLTAGLLLSPLARGQASFPEPPVLKSREGLLEVRLKAAPTPVTVAGREARLWTYGGSFPGPTLRVRPGDTVRLELENLLPESTNLHWHGLPISPKVEDPFLEIPPRETWSYVFTVPQDLAGTFWYHPHLHGRVAPQLFAGLAGAIVVESPVDGIPELREAEEHLLVLKDLELASGRPAAHTPMDWINGKEGNLLLVNGASRPTLRASKATLRLRLLNASNARYYRLQLEGHPLYLIASDGGFLEEPYEVPELLLAPGERAEVLVRFQKEGAFRLLALPYDRGVHMMGGMEHMGHGGMAMGTSQRPQTLLTLVAPPRPKPLPLPKALAKLPALSPNQARVTRRITFTEDMMAGRFFINGKTFDHRRVDFRGRVGDLEVWELENQGDMDHPFHLHTHPFQVLSVNGKAFPYRALKDVVNLKAKEVVRLLVPLKDLPGKTVFHCHIVEHEDRGMMGVLEVG fold1_MD_idx000390 test +glycol COc1cc(/C=C/C=O)ccc1O MGKVLEKEAFGLAAKDESGILSPFSFSRRATGEKDVRFKVLFCGICHTDLSMAKNEWGLTTYPLVPGHEIVGVVTEVGAKVKKFNAGDKVGVGYMAGSCRSCDSCNDGDENYCPKMILTSGAKNFDDTMTHGGYSDHMVCAEDFIIRIPDNLPLDGAAPLLCAGVTVYSPMKYHGLDKPGMHIGVVGLGGLGHVAVKFAKAMGTKVTVISTSERKRDEAVTRLGADAFLVSRDPKQMKDAMGTMDGIIDTVSATHPLLPLLGLLKNKGKLVMVGAPAEPLELPVFPLIFGRKMVVGSMVGGIKETQEMVDLAGKHNITADIELISADYVNTAMERLAKADVKYRFVIDVANTMKPTP fold1_WT_idx000393 test +glycol CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MNLEKFVDELPIPEVAEPVKKNPRQTYYEIAMEEVFLKVHSDLPPTKLWTYNGGLPGPTIKANRNEKVKVKWMNKLPLKHFLPVDHTIHAGHHDEPEVKTVVHLHGGVTPASSDGYPEAWFSRDFEATGPFFEREVYEYPNHQQACTLWYHDHAMALTRLNVYAGLAGFYLISDAFEKSLELPKDEYDIPLMIMDRTFQEDGALFYPSRPNNTPEDSDLPDPSIVPFFCGETILVNGKVWPYLEVEPRKYRFRILNASNTRTYELHLDNDATILQIGSDGGFLPRPVHHQSFSIAPAERFDVIIDFSAYENQTIVLKNKAGCGQEVNPETDANIMQFKVTRPLKGRAAKTLRPIFKPLPPLRPSRADNERTLTLTGTQDKYGRPIWLLDNQFWNDPVTENPRLGSVEVWNIVNPTRLTHPIHLHLVQFRVIDRRPFDTDIYQSTGEIVYTGPNEAPPLHEQGYKDTIQAHAGEVIRIIARFVPYSGRYVWHCHILEHEDYDMMRPMDIIQ fold1_MD_idx000400 test +16-hydroxyhexadecanoic acid COc1ccccc1O MNTDRRTLLKLTAGLLLSPLARGQASFPEPPVLKSREGLLEVRLKAAPTPVTVAGREARLWTYGGSFPGPTLRVRPGDTVRLELENLLPESTNLHWHGLPISPKVDDPFLEIPPRETWSYVFTVPQDLAGTFWYHPHLHGRVAPQLFAGLAGAIVVESPVDGIPELREAEEHLLVLKDLELASGRPAAHTPMDWINGKEGNLLLVNGASRPTLRASKATLRLRLLNASNARYYRLQLEGHPLYLIASDGGFLEEPYEVPELLLAPGERAEVLVRFQKEGAFRLLALPYDRGVHMMGGMEHMGHGGMAMGTSQRPQTLLTLVAPPRPKPLPLPKALAKLPALSPNQARVTRRITFTEDMMAGRFFINGKTFDHRRVDFRGRVGDLEVWELENQGDMDHPFHLHTHPFQVLSVNGKAFPYRALKDVVNLKAKEVVRLLVPLKDLPGKTVFHCHIVEHEDRGAMGVLEVG fold1_MD_idx000407 test +16-hydroxyhexadecanoic acid N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MNNFNLHTPTRILFGKGAIAGLREQIPHDARVLITYGGGSVKKTGVLDQVLDALKGMDVLEFGGIEPNPAYETLMNAVKLVREQKVTFLLAVGGGSVLDGTKFIAAAANYPENIDPWHILQTGGKEIKSAIPMGCVLTLPATGSESNAGAVISRKTTGDKQAFHSAHVQPVFAVLDPVYTYTLPPRQVANGVVDAFVHTVEQYVTKPVDAKIQDRFAEGILLTLIEDGPKALKEPENYDVRANVMWAATQALNGLIGAGVPQDWATHMLGHELTAMHGLDHAQTLAIVLPALWNEKRDTKRAKLLQYAERVWNITEGSDDERIDAAIAATRNFFEQLGVPTHLSDYGLDGSSIPALLKKLEEHGMTQLGENHDITLDVSRRIYEAAR fold1_WT_idx000415 test +16-hydroxyhexadecanoic acid O=Cc1ccc([N+](=O)[O-])cc1 MAASCVLLHTGQKMPLIGLGTWKSEPGQVKAAIKYALTVGYRHIDCAAIYGNELEIGEALQETVGPGKAVPREELFVTSKLWNTKHHPEDVEPALRKTLADLQLEYLDLYLMHWPYAFERGDNPFPKNADGTIRYDATHYKDTWKALEALVAKGLVRALGLSNFSSRQIDDVLSVASVRPAVLQVECHPYLAQNELIAHCQARGLEVTAYSPLGSSDRAWRDPNEPVLLEEPVVQALAEKYNRSPAQILLRWQVQRKVICIPKSVTPSRILQNIQVFDFTFSPEEMKQLDALNKNLRFIVPMLTVDGKRVPRDAGHPLYPFNDPY fold1_WT_idx000421 test +16-hydroxyhexadecanoic acid OC/C=C/c1ccccc1 MSTVSAYAATSATEPLTKTTITRRAVGPHDVAFDIHFAGICHSDIHTVKAEWGVPNYPVVPGHEIAGVVTEVGSEVTKYKVGDRVGVGCFVDSCRECDNCKAGLEQYCTGTGMVGTYNAIDRDGTPTHGGYSGAIVVDENYVLRIPDSLPLDAAAPLLCAGITTYSPLRHWNAGPGKKVAVIGLGGLGHVAVKLAKAMGADVTVLSQSLKKMEDGLRLGASAYYATSDPETFDKLAGSFDLILNTVSANLDLGAYLGLLKLDGALVELGLPEHPMEVPAFPLLAQRRNLTGSMIGGIPETQEMLDFCAEHDVRPEIEIITPDYINEAYERVLASDVRYRFVIDTASLRS fold1_WT_idx000430 test +16-hydroxyhexadecanoic acid N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MADYLISGGTSYVPDDGLTAQQLFNCGDGLTYNDFLILPGYIDFTADQVDLTSALTKKITLKTPLVSSPMDTVTEAGMAIAMALTGGIGFIHHNCTPEFQANEVRKVKKYEQGFITDPVVLSPKDRVRDVFEAKARHGFCGIPITDTGRMGSRLVGIISSRDIDFLKEEEHDCFLEEIMTKREDLVVAPAGITLKEANEILQRSKKGKLPIVNEDDELVAIIARTDLKKNRDYPLASKDAKKQLLCGAAIGTHEDDKYRLDLLAQAGVDVVVLDSSQGNSIFQINMIKYIKDKYPNLQVIGGNVVTAAQAKNLIDAGVDALRVGMGSGSICITQEVLACGRPQATAVYKVSEYARRFGVPVIADGGIQNVGHIAKALALGASTVMMGSLLAATTEAPGEYFFSDGIRLKKYRGMGSLDAMDKHLSSQNRYFSEADKIKVAQGVSGAVQDKGSIHKFVPYLIAGIQHSCQDIGAKSLTQVRAMMYSGELKFEKRTSSAQVEGGVHSLHSYEKRLF fold1_WT_idx000431 test +16-hydroxyhexadecanoic acid COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O MGALDRRGFNRRVLLGGAAVATSLSLAPEARSDAGPAQAAPGGEVRRIKLYAERLADGQMGYGLEKGRATIPGPLIELNEGDTLHIEFENTMDVRASLHVHGLDYEVSSDGTTLNKSDVEPGGTRTYTWRTHAPGRRSDGTWRAGSAGYWHYHDHVVGTEHGTGGIRKGLYGPVIVRRKGDVLPDATHTIVFNDMLINNRPAHSGPNFEATVGDRVEFVMITHGEYYHTFHMHGHRWADNRTGMLTGPDDPSQVVDNKIVGPADSFGFQVIAGEGVGAGAWMYHCHVQSHSDMGAVGLFLVKKTDGTIPGYEPHEHSGQRAEHHH fold1_MD_idx000431 test +benzyl alcohol O MAAVRDYKTALEFAKSLPRLDGLSVQELMDSKTRGGLTYNDFLVLPGLVDFPSSEVSLQTKLTRNITLNTPFVSSPMDTVTESEMAIFMALLGGIGFIHHNCTPEDQADMVRRVKNYENGFINNPIVISPTTTVGEAKSMKERFGFSGFPVTEDGKRNGKLMGIVTSRDIQFVEDNSLLVQDVMTKNPVTGAQGITLSEGNEILKKIKKGKLLIVDDNGNLVSMLSRTDLMKNQNYPLASKSATTKQLLCGAAIGTIDADKERLRLLVEAGLDVVILDSSQGNSIFQLNMIKWIKETFPDLEIIAGNVATREQAANLIAAGADGLRIGMGSGSICITQEVMACGRPQGTAVYNVCEFANQFGIPCMADGGVQNIGHITKALALGSSTVMMGGMLAGTTESPGEYFYQDGKRLKAYRGMGSIDAMQKTGTKGNASTSRYFSESDSVLVAQGVSGAVVDKGSIKKFIPYLYNGLQHSCQDIGYKSLTLLKENVQSGKVRFEFRTASAQLEGGVHNLHSYEKRLHN fold1_WT_idx000434 test +benzyl alcohol COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O MGALDRRGFNRRVLLGGAAVATSLSLAPEARSDAGPAQAAPGGEVRRIKLYAERLADGQMGYGLEKGRATIPGPLIELNEGDTLHIEFENTMDVRASLHVHGLDYEVSSDGTTLNKSDVEPGGTRTYTWRTHAPGRRSDGTWRAGSAGYWHYHDHVVGTEHGTGGIRKGLYGPVIVRRKGDVLPDATHTIVFNDMLINNRPAHSGPNFEATVGDRVEFVMITHGEYYHTFHMHGHRWADNRTGMLTGPDDPSQVVDNKIVGPADSFGFQVIAGEGVGAGAWMYHCHVQSHSDGGLVGLFLVKKTDGTIPGYEPHEHSGQRAEHHH fold1_MD_idx000434 test +benzyl alcohol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MADGWDAEKIFNTTVFGFTYDDLILMPGHIDFGVNDVDLSTRITRNLHVRTPIVSSPMDTVTEHRMAIGCALMGGMGVIHNNMETARQVAEVQKVKRYENGFILDPFVLRPSDSVADVYRIKEKYGYSSVPITDTGMLGGKLLGIVTSRDIDFLTDVHTPLSEVMTSDLVVGHEPVQLAEANELLRESKKGKLPIVNDNFELVALISRNDLKKNREFPLASKDSNKQLLVGAAVSTKPHDIERAKALQEAGADVLVVDSSQGDSIYQVDLVKRLKAAFPELQIIGGNVVTARQAKSLIDAGVDGLRIGMGSGSICTTQVVCAVGRAQATAVYHVCKYAREHGDVPCIADGGIQNSGHVMKALALGANAVMMGSMLAGTEEAPGEYYFHNGVRVKTYRGMGSLDAMRAGTRRTASPPARGLRSPEASPSTAASSGGASRASALSEASPSAKSEASRTSTSTGSAARYFAENQTIRVAQGVSGCVVDKGTVMQLIPYVIQGVKHGMQDIGARTLRDLHAQLVGGELRFDVRSGAAQREGDVHDLHSFERKLYA fold1_WT_idx000438 test +benzyl alcohol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MGTKNIGKGLTFEDILLVPNYSEVLPREVSLETKLTKNVSLKIPLISSAMDTVTEHLMAVGMARLGGIGIIHKNMDMESQVNEVLKVKNWISNLEKNESTPDQNLDKESTDGKDTKSNNNIDAYSNENLDNKGRLRVGAAIGVNEIERAKLLVEAGVDVIVLDSAHGHSLNIIRTLKEIKSKMNIDVIVGNVVTEEATKELIENGADGIKVGIGPGSICTTRIVAGVGVPQITAIEKCSSVASKFGIPIIADGGIRYSGDIGKALAVGASSVMIGSILAGTEESPGEKELIGDTVYKYYRGMGSVGAMKSGSGDRYFQEKRPENKMVPEGIEGRVKYKGEMEGVVYQLVGGLRSCMGYLGSASIEELWKKSSYVEITTSGLRESHVHDVEIVKEVMNYSK fold1_WT_idx000441 test +benzyl alcohol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MLRIAKEALTFDDVLLVPAHSTVLPNTADLSTQLTKTIRLNIPMLSAAMDTVTEARLAIALAQEGGIGFIHKNMSIERQAEEVRRVKKHESGVVTDPQTVLPTTTLREVKELTERNGFAGYPVVTEENELVGIITGRDVRFVTDLNQPVSVYMTPKERLVTVREGEAREVVLAKMHEKRVEKALVVDDEFHLIGMITVKDFQKAERKPNACKDEQGRLRVGAAVGAGAGNEERVDALVAAGVDVLLIDSSHGHSEGVLQRIRETRAKYPDLQIIGGNVATAAGARALAEAGCSAVKVGIGPGSICTTRIVTGVGVPQITAVADAVEALEGTGIPVIADGGIRFSGDIAKAIAAGASAVMVGSMLAGTEESPGEIELYQGRSYKSYRGMGSLGAMSKGSSDRYFQSDNAADKLVPEGIEGRVAYKGRLKEIIHQQMGGLRSCMGLTGCGTIDELRTKAEFVRISGAGIQESHVHDVTITKESPNYRLGS fold1_WT_idx000443 test +methanol C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY fold1_WT_idx000458 test +ethanol [Cu+2] MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGLTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVFHYPNQQRGAILWYHDHAHALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTTNEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDPHK fold1_MD_idx000460 test +ethanol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MKVIVLGSSHGGYEAVEELLNLHPDAEIQWYEKGDFISFLSCGMQLYLEGKVKDVNSVRYMTGEKMESRGVNVFSNTEITAIQPKEHQVTVKDLVSGEERVENYDKLIISPGAVPFELDIPGKDLDNIYLMRGRQWAIKLKQKTVDPEVNNVVVIGSGYIGIEAAEAFAKAGKKVTVIDILDRPLGVYLDKEFTDVLTEEMEANNITIATGETVERYEGDGRVQKIVTDKNAYDADLVVVAVGVRPNTAWLKGTLELHPNGLIKTDEYMRTSEPDVFAVGDATLIKYNPADTEVNIALATNAMKQGRFAVKNLEEPVKPFPGVQGSSGLAVFDYKFASTGINEVMAQKLGKETKAVTVVEDYLMDFNPDKQKAWFKLVYDPETTQILGAQLMSKADLTANINAISLAIQAKMTIEDLAYADFFFQPAFDKPWNIINTAALEAVKQER fold1_MD_idx000463 test +ethanol C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY fold1_WT_idx000464 test +ethanol CC1(C)[C@H]2CC[C@]1(C)C(=O)C2=O MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY fold1_WT_idx000467 test +ethanol O=CC(O)CO MASHLELNNGTKMPTLGLGTWKSPPGQVTEAVKVAIDMGYRHIDCAQVYQNEKEVGVALQEKLKEQVVKRQDLFIVSKLWCTFHDQSMVKGACQKTLSDLQLDYLDLYLIHWPTGFKPGPDYFPLDASGNVIPSDTDFVDTWTAMEQLVDEGLVKAIGVSNFNPLQIERILNKPGLKYKPAVNQIECHPYLTQEKLIEYCHCKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKEIAAKYNKTTAQVLIRFPIQRNLVVIPKSVTPARIAENFKVFDFELSNEDMATLLSYNRNWRVCALMSCAKHKDYPFHAEV fold1_WT_idx000473 test +ethanol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF fold1_WT_idx000475 test +ethanol OO MGFSPLISCSAMGALILSCLLLQASNSNAQLRPDFYFLTCPSVFNIIGDIIVDELRTDPRIAASLLRLHFHDCFVRGCDASILLDNSTSFRTEKDAAPNANSARGFGVIDRMKTSLERACPRTVSCADVLTIASQISVLLSGGPWWPVPLGRRDSVEAFFDLANTALPSPFFTLAQLKKAFADVGLNRPSDLVALSGGHTFGRAQCQFVTPRLYNFNGTNRPDPTLDPTYLVQLRALCPQNGNGTVLVNFDVVTPNTFDRQYYTNLRNGKGLIQSDQELFSTPGADTIPLVNLYSSNTFAFFGAFVDAMIRMGNLRPLTGTQGEIRQNCRVVNSRIRGMENDDGVVSSI fold1_MD_idx000475 test +ethanol N[C@@H](Cc1c[nH]c2ccc(F)cc12)C(=O)O MPVDKNLRDLEPGIHTDLEGRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQAQTSELWLKLLAHELRAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVLETLTPSEYMGFRDVLGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAGQARLREVLEAPSLYEEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPVFERIYENTDRYWREYSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTGGSSGVGFLQQALALTFFPELFDVRTSVGVDNRPPQGSADAGKR fold1_MD_idx000476 test +ethanol NC(Cc1c[nH]c2cc(F)ccc12)C(=O)O MPVDKNLRDLEPGIHTDLEGRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQSQTSELWLKLLAHELRAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVLETLTPSEYMGFRDVLGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAGQARLREVLEAPSLYEEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPVFERIYENTDRYWREYSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTGGSSGVGFLQQALALTFFPELFDVRTSVGVDNRPPQGSADAGKR fold1_MD_idx000479 test +ethanol N[C@@H](Cc1c[nH]c2ccc(F)cc12)C(=O)O MPVDKNLRDLEPGIHTDLEGRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQSQTSELWLKLLAHELRAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVLETLTPSEYMGFRDVLGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAGQARLREVLEAPSLYEEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPVFERIYENTDRYWREYSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTGGSSGVGFLQQALALTFFPELFDVRTSVGVDNRPPQGSADAGKR fold1_MD_idx000480 test +ethanol O=C[C@H](O)CO MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF fold1_WT_idx000483 test +1-octanol Oc1ccccc1O MKKGVLRPGHIQLRVLNLESALAHYRDLLGLIEVDRDDFGRVYLKAWTEVDKFSLVLREADEPGMDFMGFKVVDEDALRQLERDLMAYGCAVEQLPAGELNSCGRRVRFQAPSGHHFELYADKEYTGKWGVNEVNPEAWPRDLKGMAAVRFDHALMYGDELPATYDLFTKVLGFYLAEQVLDENGTRVAQFLSLSTKAHDVAFIHHPEKGRLHHVSFHLETWEDVLRAADLISMTDTSIDIGPTRHGLTHGKTIFFFDPSGNRNEVFCGGDYNYPDHKPVTWTTDQLGKAIFYHDRILNERFMTVLT fold1_MD_idx000491 test +12-hydroxydodecanoic acid O=CC=O MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF fold1_WT_idx000498 test +nadh O=CC(=O)c1ccc(Cl)cc1 MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF fold1_WT_idx000502 test +trans-4-methylcyclohexanol N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MYDHFNSPSIDILYDYGPFLKKCEMTGGIGSYSAGTPTPRVAIVGAGISGLVAATELLRAGVKDVVLYESRDRIGGRVWSQVFDQTRPRYIAEMGAMAFPPSATGLFHYLKKFGISTSTTFPDPGVVDTELHYRGKRYHWPAGKKPPELFRRVYEGWQSLLSEGYLLEGGSLVAPLDITAMLKSGRLEEAAIAWQGWLNVFRDCSFYNAIVCIFTGRHPPGGDRWARPEDFELFGSLGIGSGGFLPVFQAGFTEILRMVINGYQSDQRLIPDGISSLAARLADQSFDGKALRDRVCFSRVGRISREAEKIIIQTEAGEQRVFDRVIVTSSNRAMQMIHCLTDSESFLSRDVARAVRETHLTGSSKLFILTRTKFWIKNKLPTTIQSDGLVRGVYCLDYQPDEPEGHGVVLLSYTWEDDAQKMLAMPDKKTRCQVLVDDLAAIHPTFASYLLPVDGDYERYVLHHDWLTDPHSAGAFKLNYPGEDVYSQRLFFQPMTANSPNKDTGLYLAGCSCSFAGGWIEGAVQTALNSACAVLRSTGGQLSKGNPLDCINASYRY fold1_MD_idx000511 test +2-butanol NCCS(=O)(=O)O MSERLSITPLGPYIGAQISGADLTRPLSDNQFEQLYHAVLRHQVVFLRDQAITPQQQRALAQRFGELHIHPVYPHAEGVDEIIVLDTHNDNPPDNDNWHTDVTFIETPPAGAILAAKELPSTGGDTLWTSGIAAYEALSVPFRQLLSGLRAEHDFRKSFPEYKYRKTEEEHQRWREAVAKNPPLLHPVVRTHPVSGKQALFVNEGFTTRIVDVSEKESEALLSFLFAHITKPEFQVRWRWQPNDIAIFDNRVTQHYANADYLPQRRIMHRATILGDKPFYRAG fold1_MD_idx000515 test +2-pentanol CCCCCS(=O)(=O)[O-] MSERLSITPLGPYIGAQISGADLTRPLSDNQFEQLYHAVLRHQVVFLRDQAITPQQQRALAQRFGELHIHPVYPHAEGVDEIIVLDTHNDNPPDNDNWHTDVTFIETPPAGAILAAKELPSTGGDTLWTSGIAAYEALSVPFRQLLSGLRAEHDFRKAFPEYKYRKTEEEHQRWREAVAKNPPLLHPVVRTHPVSGKQALFVNEGFTTRIVDVSEKESEALLSFLFAHITKPEFQVRWRWQPNDIAIWDNRVTQHYANADYLPQRRIMHRATILGDKPFYRAG fold1_MD_idx000516 test +heptan-2-ol CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C=O)C(C)(C)CCC1 MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF fold1_WT_idx000519 test +amp N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MGKKVAIIGAGVSGLASIRSCLEEGLEPTCFEKSNDIGGLWKFSDHAEEGRASIYKSVFSNSSKEMMCFPDFPFPDDFPNFMHNSKIQEYIIAFAKEKNLLKYIQFKTFVSSVNKHPDFATTGQWDVTTERDGKKESAVFDAVMVCSGHHVYLNLPKESFPGLNHFKGKCFHSRDYKEPGVFNGKRVLVVGLGNSGCDIATELSRTAEQVMISSRSGSWVMSRVWDNGYPWDMLLVTRFGTFLKNNLPTAISDWLYVKQMNARFKHENYGLMPLNGVLRKEPVFNDELPASILCGIVSVKPNVKEFTETSAIFEDGTIFEGIDCVIFATGYSFAYPFLDESIIKSRNNEIILFKGVFPPLLEKSTIAVIGFVQSLGAAIPTVDLQSRWAAQVIKGTCTLPSMEDMMNDINEKMEKKRKWFGKSETIQTDYIVYMDELSSFIGAKPNIPWLFLTDPKLAMEVYFGPCSPYQFRLVGPGQWPGARNAILTQWDRSLKPMQTRVVGRLQKPCFFFHWLKLFAIPILLIAVFLVLT fold1_MD_idx000524 test +nad+ CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1 MGKKVAIIGAGVSGLASIRSCLEEGLEPTCFEKSNDIGGLWKFSDHAEEGRASIYKSVFSNSSKEMMCFPDFPFPDDFPNFMHNSKIQEYIIAFAKEKNLLKYIQFKTFVSSVNKHPDFATTGQWDVTTERDGKKESAVFDAVMVCSGHHVYPNLPKESFPGLNHFKGKCFHSRDYKEPGVFNGKRVLVVGLGNSGCDIATELSRTAEQVMISSRSGSWVMSRVWDNGYPWDMLLVTRFGTFLKNNLPTAISDWLYVKQMNARFKHENYGLMPLNGVLRKEPVFNDELPASILCGIVSVKPNVKEFTETSAIFEDGTIFEGIDCVIFATGYSFAYPFLDESIIKSRNNEIILFKGVFPPLLEKSTIAVIGFVQSLGAAIPTVDLQSRWAAQVIKGTCTLPSMEDMMNDINEKMEKNRKWFGKSETIQTDYIVYMDELSSFIGAKPNIPWLFLTDPKLAMEVYFGPCSPYQFRLVGPGQWPGARNAILTQWDRSLKPMQTRVVGRLQKPCFFFHWLKLFAIPILLIAVFLVLT fold1_MD_idx000529 test +1-pentanol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MDSKHQCVKLNDGHFMPVLGFGTYAPPEVPRSKALEVTKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSTFHRPELVRPALENSLKKAQLDYVDLYLIHSPMSLKPGEELSPTDENGKVIFDIVDLCTTWEAMEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNRSKLLDFCKSKDIVLVAYSALGSQRDKRWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTAEDMKAIDGLDRNLHYFNSDSFASHPNYPYSDEY fold1_WT_idx000546 test +1,6-hexanediol Clc1cccc2[nH]ccc12 MLASGMLLVALLVCLTVMVLMSVWQQRKSKGKLPPGPTPLPFIGNYLQLNTEQMYNSLMKISERYGPVFTIHLGPRRVVVLCGHDAVREALVDQAEEFSGRGEQATFDWVFKGYGVVFSNGERAKQLRRFSIATLRDFGVGKRGIEERIQEEAGFLIDALRGTGGANIDPTFFLSRTVSNVISSIVFGDRFDYKDKEFLSLLRMMLGIFQFTSTSTGQLYEMFSSVMKHLPGPQQQAFQCLQGLEDFIAKKVEHNQRTLDPNSPRDFIDSFLIRMQEEEKNPNTEFYLKNLVMTTLQLFIGGTETVSTTLRYGFLLLMKHPEVEAKVHEEIDRVIGKNRQPKFEDRAKMPYMEAVIHEIQRFGDVVPMSLARRVKKDTKFRDFFLPKGTEVYPMLGSVLRDPSFFSNPQDFNPQHFLNEKGQFKKSDAFVPFSIGKRNCFGEGLARMELFLFFTTVMQNFRLKSSQSPKDIDVSPKHVGFATIPRNYTMSFLPR fold1_MD_idx000554 test +nadh N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 METYAVFGNPIAHSKSPFIHQQFAQQLNIEHPYGRVLAPINDFINTLNAFFSAGGKGANVTVPFKEEAFARADELTERAALAGAVNTLMRLEDGRLLGDNTDGVGLLSDLERLSFIRPGLRILLIGAGGASRGVLLPLLSLDCAVTITNRTVSRAEELAKLFAHTGSIQALSMDELEGHEFDLIINATSSGISGDIPAIPSSLIHPGIYCYDMFYQKGKTPFLAWCEQRGSKRNADGLGMLVAQAAHAFLLWHGVLPDVEPVIKQLQEELSA fold1_WT_idx000565 test +nadp+ C=C(C)[C@@H]1CC=C2CCC[C@@H](C)[C@@]2(C)C1 MQFFSLVSIFLFLSFLFLLRKWKNSNSQSKKLPPGPWKIPILGSMLHMIGGEPHHVLRDLAKKYGPLMHLQLGEISAVVVTSRDMAKEVLKTHDVVFASRPKIVAMDIICYNQSDIAFSPYGDHWRQMRKICVMELLNAKNVRSFSSIRRDEVVRLIDSIRSDSSSGELVNFTQRIIWFASSMTCRSAFGQVLKGQDIFAKKIREVIGLAEGFDVVDIFPTYKFLHVLSGMKRKLLNAHLKVDAIVEDVINEHKKNLAAGKSNGALGGEDLIDVLLRLMNDTSLQFPITNDNIKAVIVDMFAAGTETSSTTTVWAMAEMMKNPSVFTKAQAEVREAFRDKVSFDENDVEELKYLKLVIKETLRLHPPCPLLVPRECREDTDINGYTIPAKTKVMVNVWALGRDPKYWDDAESFKPERFEQCSVDFFGNNFEFLPFGGGRRICPGMSFGLANLYLPLAQLLYHFDWKLPTGIMPRDLDLTELSGITIARKGGLYLNATPYQPSRE fold1_MD_idx000578 test +nadp+ CC(=O)C(=O)[O-] VLVGSGMIGGVMATLIVQKNLGDVVMFDIVKNMPYGKALDTSHMNVMAYSNCKVTGSNSYEDLKGADVVIVTAGFTKVPGKSDKEWNRDDLLPLNNKIMIEIGGHVKNYCPNAFIIVVTNPVDVMVQLLHKHSGVPKNKIVGLGGVLDTSRLKYYISQKLNVCPRDVNALIVAAHGNKMVPLKRYITVGGIPLQEFINNKKITDAELDAIFDRTVNTALEIVNLHASPYVAPAAAIIEMAESYIKDLKKVLICSTLLEGQYGHSDIFGGTPLVLGANGVEQVIELQLNSEEKKKFDEAI fold1_WT_idx000579 test +dimethylglyoxal CC(=O)Oc1c(-c2c(C)cc3c(C(C)C)c(O)c(O)c(C#N)c3c2OC(C)=O)c(C)cc2c(C(C)C)c(O)c(O)c(C#N)c12 VLVGSGMIGGVMATLIVQKNLGDVVMFDVVKNMPQGKALDTSHSNVMAYSNCKVTGSNSYDDLKGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNLCPNAFIIVVTNPVDVMVQLLFEHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNALIVGAHGNKMVLLKRYITVGGIPLQEFINNKKITDEEVEGIFDRTVNTALEIVNLLASPYVAPAAAIIEMAESYLKDIKKVLVCSTLLEGQYGHSNIFGGTPLVIGGTGVEQVIELQLNAEEKTKFDEAV fold1_WT_idx000580 test +2,3-pentanedione C=C(C)[C@@H]1CC=C2CCC[C@@H](C)[C@@]2(C)C1 MQFFSLVSIFLFLSFLFLLRKWKNSNSQSKKLPPGPWKLPLLGSMLHMVGGLPHHVLRDLAKKYGPLMHLQLGEVSAVVVTSPDMAKEVLKTHDIAFASRPKLLAPEIVCYNRSDIAFCPYGDYWRQMRKICVLEVLSAKNVRSFSSIRRDEVLRLVNFVRSSTSEPVNFTERLFLFTSSMTCRSAFGKVFKEQETFIQLIKEVIGLAGGFDVADIFPSLKFLHVLTGMEGKIMKAHHKVDAIVEDVINEHKKNLAMGKTNGALGGEDLIDVLLRLMNDGGLQFPITNDNIKAIIFDMFAAGTETSSSTLVWAMVQMMRNPTILAKAQAEVREAFKGKETFDENDVEELKYLKLVIKETLRLHPPVPLLVPRECREETEINGYTIPVKTKVMVNVWALGRDPKYWDDADNFKPERFEQCSVDFIGNNFEYLPFGGGRRICPGISFGLANVYLPLAQLLYHFDWKLPTGMEPKDLDLTELIGVTIARKSDLMLVATPYQPSRE fold1_MD_idx000584 test +2,3-hexanedione N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAPKAKIVLVGSGMIGGVMATLIVQKNLGDVVLFDIVKNMPHGKALDTSHTNVMAYSNCKVSGSNTYDDLAGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKKNCPNAFIIVVTNPVDVMVQLLHQHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNAHIVGAHGNKMVLLKRYITVGGIPLQEFINNKLISDAELEAIFDRTVNTALEIVNLHASPYVAPAAAIIEMAESYLKDLKKVLICSTLLEGQYGHSDIFGGTPVVLGANGVEQVIELQLNSEEKAKFDEAIAETKRMKALA fold1_WT_idx000587 test +3,4-hexanedione N[C@@H](Cc1ccccc1)C(=O)O MAAVVLENGVLSRKLSDFGQETSYIEDNSNQNGAISLIFSLKEEVGALAKVLRLFEENDINLTHIESRPSRLNKDEYEFFTYLDKRTKPVLGSIIKSLRNDIGATVHELSRDKEKNTVPWFPRTIQELDRFANQILSYGAELDADHPGFKDPVYRARRKQFADIAYNYRHGQPIPRVEYTEEEKQTWGTVFRTLKALYKTHACYEHNHIFPLLEKYCGFREDNIPQLEDVSQFLQTCTGFRLRPVAGLLSSRDFLGGLAFRVFHCTQYIRHGSKPMYTPEPDICHELLGHVPLFSDRSFAQFSQEIGLASLGAPDEYIEKLATIYWFTVEFGLCKEGDSIKAYGAGLLSSFGELQYCLSDKPKLLPLELEKTACQEYSDTEFQPLYYVAESFSDAKEKVRTFAATIPRPFSVRYDPYTQRVEVLDNTQQLKILADSINSEVGILCNALQKIKS fold1_MD_idx000591 test +1-phenyl-1,2-propanedione N[C@@H](Cc1ccccc1)C(=O)O MPTPSAPSPQPKGFRRAVSEQDAKQAEAVTSPRFIGRRQSLIEDARKEREAAAAAAAAAVASSEPGNPLEAVVFEERDGNAVLNLLFSLRGTKPSSLSRAVKVFETFEAKIHHLETRPAQRPLAGSPHLEYFVRFEVPSGDLAALLSSVRRVSDDVRSAREDKVPWFPRKVSELDKCHHLVTKFDPDLDLDHPGFSDQVYRQRRKLIAEIAFQYKHGEPIPHVEYTAEEIATWKEVYVTLKGLYATHACREHLEGFQLLERYCGYREDSIPQLEDVSRFLKERTGFQLRPVAGLLSARDFLASLAFRVFQCTQYIRHASSPMHSPEPDCCHELLGHVPMLADRTFAQFSQDIGLASLGASDEEIEKLSTVFWFTVEFGLCKQNGELKAYGAGLLSSYGELLHSLSEEPEVRAFDPDTAAVQPYQDQTYQPVYFVSESFNDAKDKLRNYASRIQRPFSVKFDPYTLAIDVLDSPHTIQRSLEGVQDELHTLAHALSAIS fold1_MD_idx000596 test +propioin N[C@@H](Cc1ccc(O)cc1)C(=O)O MPTPSAPSPQPKGFRRAVSEQDAKQAEAVTSPRFIGRRQSLIEDARKEREAAAAAAAAAVASSEPGNPLEAVVFEERDGNAVLNLLFSLRGTKPSSLSRAVKVFETFEAKIHHLETRPAQRPLAGSPHLEYFVRFEVPSGDLAALLSSVRRVSDDVRSAREDKVPWFPRKVSELDKCHHLVTKFDPDLDLDHPGFSDQVYRQRRKLIAEIAFQYKHGEPIPHVEYTAEEIATWKEVYVTLKGLYATHACREHLEGFQLLERYCGYREDSIPQLEDVSRFLKERTGFQLRPVAGLLSARDFLASLAFRVFHCTQYIRHASSPMHSPEPDCCHELLGHVPMLADRTFAQFSQDIGLASLGASDEEIEKLSTVYWFTVEFGLCKQNGELKAYGAGLLSSYGELLHSLSEEPEVRAFDPDTAAVQPYQDQTYQPVYFVSESFNDAKDKLRNYASRIQRPFSVKFDPYTLAIDVLDSPHTIQRSLEGVQDELHTLAHALSAIS fold1_MD_idx000597 test +acetoin N[C@@H](Cc1ccc(O)cc1)C(=O)O MAAVVLENGVLSRKLSDFGQETSYIEDNSNQNGAISLIFSLKEEVGALAKVLRLFEENDINLTHIESRPSRLNKDEYEFFTYLDKRTKPVLGSIIKSLRNDIGATVHELSRDKEKNTVPWFPRTIQELDRFANQILSYGAELDADHPGFKDPVYRARRKQFADIAYNYRHGQPIPRVEYTEEEKQTWGTVFRTLKALYKTHACYEHNHIFPLLEKYCGFREDNIPQLEDVSQFLQTCTGFRLRPVAGLLSSRDFLGGLAFRVFQCTQYIRHGSKPMHTPEPDICHELLGHVPLFSDRSFAQFSQEIGLASLGAPDEYIEKLATIYWFTVEFGLCKEGDSIKAYGAGLLSSFGELQYCLSDKPKLLPLELEKTACQEYSDTEFQPLYYVAESFSDAKEKVRTFAATIPRPFSVRYDPYTQRVEVLDNTQQLKILADSINSEVGILCNALQKIKS fold1_MD_idx000599 test +acetoin N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MKNNGGARVVVIGAGFVGASYVFALMNQGIADEIVLIDANESKAIGDAMDFNHGKVFAPKPVDIWHGDYDDCRDADLVVICAGANQKPGETRLDLVDKNIAIFRSIVESVMASGFQGLFLVATNPVDILTYATWKFSGLPHERVIGSGTILDTARFRFLLGEYFSVAPQNVHAYIIGEHGDTELPVWSQAYIGVMPIRKLVESKGEEAQKDLERIFVNVRDAAYQIIEKKGATYYGIAMGLARVTRAILHNENAILTVSAYLDGLYGERDVYIGVPAVINRNGIREVIEIELNDDEKNRFHHSAATLKSVLARAFTR fold1_WT_idx000602 test +nadh N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MKVFNKKVAIIGTGFVGTSIAYSMINQGIANELILVDIDKAKSEGEAIDLLDGVSWGQENVNVWAGDYQDCQDADIVVITAGANQKPGQSRLDLVSINAEIMKTIVNNIMKSGFDGILVIASNPVDVLTYVAWQASGLPVSRVIGTGTTLDTTRFRKELSQRLAIDPRNVHGYIIGEHGDSEVAVWSHTMIGTKPILEIVDTTERLTSDDLPIISDKVKNTAYEIIDRKQATYYGIGMSTARIVKAILNNEQAILPVSAYLDGQYGQQDVFTGIPAVVGNQGVTDIIELNLNAAEKELFQKSVTQLKQVMASLQPNA fold1_WT_idx000614 test +dihydroxyacetone CCCCCC(/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)OO MSRQSISLRFPLLLLLLSPSPVFSADPGAPAPVNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPEIWTWLRTTLRPSPSFIHFLLTHGRWLWDFVNATFIRDTLMRLVLTVRSNLIPSPPTYNIAHDYISWESFSNVSYYTRILPSVPRDCPTPMDTKGKKQLPDAEFLSRRFLLRRKFIPDPQSTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDNLERQYQLRLFKDGKLKYQMLNGEVYPPSVEEAPVLMHYPRGIPPQSQMAVGQEVFGALPGLMLYATIWLREHNRVCDLLKAEHPTWGDEQLFQTARLILIGETIKIVIEEYVQQLSGYFLQLKFDPELLFGAQFQYRNRIAMEFNQLYHWHPLMPDSFRVGPQDYSYEQFLANTSMLVDYGVEALVDAFSRQPAGRIGGGRNIDHHILHVAVDVIKESRVLRLQPFNEYRKRFGMKPYTSFQELTGEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEMGAPFSLKGLLGNPICSPEYWKASTFGGEVGFNLVKTATLKKLVCLNTKTCPYVSFHVPDPRQEDRPGVERPPTEL fold1_MD_idx000622 test +dihydroxyacetone CC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MTGTVSRRKKIAMIGSGMIGGTMGYLCVLRELADVVLFDVVTGMPEGKALDDSQATSIADTNVSVTSANQYEKIAGSDVVIITAGLTKVPGKSDKEWSRNDLLPFNAKIIREVAQGVKKYCPLAFVIVVTNPLDCMVKCFHEASGLPKNMVCGMANVLDSARFRRFIADQLEISPRDIQATVIGTHGDHMLPLARYVTVSGFPLREFIKKGKMTEAKLAEIVERTKKAGGEIVRLLGQGSAYYAPALSAITMAQAFLKDEKRVLPCSVYCQGEYGLHDMFIGLPAVIGGGGIEQVIELELTHEEQECFRKSVDDVVELNKSLAALG fold1_WT_idx000622 test +glyceraldehyde O=C([O-])C(=O)CO MAPKAKIVLVGSGMIGGVMATLIVQKNLGDVVLFDIVKNMPHGKALDTSHTNVMAYSNCKVSGSNTYDDLAGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKKNCPNAFIIVVTNPVDVMVQLLHQHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNAHIVGAHGNKMVLLKRYITVGGIPLQEFINNKLISDAELEAIFDRTVNTALEIVNLHASPYVAPAAAIIEMAESYLKDLKKVLICSTLLEGQYGHSDIFGGTPVVLGANGVEQVIELQLNSEEKAKFDEAIAETKRMKALA fold1_WT_idx000624 test +l-erythrulose C[C@H](O)C(=O)[O-] MATLKEKLIAPVAEEEATVPNNKITVVGVGQVGMACAISILGKSLADELALVDVLEDKLKGEMMDLQHGSLFLQTPKIVADKDYSVTANSKIVVVTAGVRQQEGESRLNLVQRNVNVFKFIIPQIVKYSPDCIIIVVSNPVDILTYVTWKLSGLPKHRVIGSGCNLDSARFRYLMAEKLGIHPSSCHGWILGEHGDSSVAVWSGVNVAGVSLQELNPEMGTDNDSENWKEVHKMVVESAYEVIKLKGYTNWAIGLSVADLIESMLKNLSRIHPVSTMVKGMYGIENEVFLSLPCILNARGLTSVINQKLKDDEVAQLKKSADTLWDIQKDLKDL fold1_WT_idx000629 test +d-erythrose COc1ccccc1O MSRQSISLRFPLLLLLLSPSPVFSADPGAPAPVNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPEIWTWLRTTLRPSPSFIHFLLTHGRWLWDFVNATFIRDTLMRLVLTVRSNLIPSPPTYNIAHDYISWESFSNVSYYTRILPSVPRDCPTPMDTKGKKQLPDAEFLSRRFLLRRKFIPDPQSTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDNLERQYQLRLFKDGKLKYQMLNGEVYPPSVEEAPVLMHYPRGIPPQSQMAVGQEVFGLLPGLMLYATIWLREHNRVCDLLKAEHPTWGDEQLFQTARLILIGETIKIVIEEYVQQLSGYFLQLKFDPELLFGAQFQYRNRIAMEFNQLYHWHPLMPDSFRVGPQDYSYEQFLANTSMLVDYGVEALVDAFSRQPAGRIGGGRNIDHHILHVAVDVIKESRVLRLQPFNEYRKRFGMKPYTSFQELTGEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEMGAPFSLKGLLGNPICSPEYWKASTFGGEVGFNLVKTATLKKLVCLNTKTCPYVSFHVPDPRQEDRPGVERPPTEL fold1_MD_idx000631 test +d-threose N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MTKIFAYAIREDEKPFLKEWEDAHKDVEVEYTDKLLTPETVALAKGADGVVVYQQLDYTAETLQALADNGITKMSLRNVGVDNIDMAKAKELGFQITNVPVYSPNAIAEHAAIQAARILRQDKAMDEKVARHDLRWAPTIGREVRDQVVGVIGTGHIGQVFMQIMEGFGAKVIAYDIFRNPELEKKGYYVDSLDDLYKQADVISLHVPDVPANVHMINDESIAKMKQDVVIVNVSRGPLVDTDAVIRGLDSGKIFGYAMDVYEGEVGIFNEDWEGKEFPDARLADLIARPNVLVTPHTAFYTTHAVRNMVVKAFDNNLELVEGKEAETPVKVG fold1_WT_idx000637 test +d-threose N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MKIIAYAVRDDERPFFDTWMKENPDVEVKLVPELLTEDNVDLAKGFDGADVYQQKDYTAEVLNKLADEGVKNISLRNVGVDNLDVPTVKARGLNISNVPAYSPNAIAELSVTQLMQLLRQTPLFNKKLAKQDFRWAPDIAKELNTMTVGVIGTGRIGRAAIDIFKGFGAKVIGYDVYRNAELEKEGMYVDTLDELYAQADVITLHVPALKDNYHMLNADAFSKMKDGAYILNFARGTLIDSEDLIKALDSGKVAGAALDTYEYETKIFNKDLEGQTIDDKVFMNLFNRDNVLITPHTAFYTETAVHNMVHVSMNSNKQFIETGKADTQVKFD fold1_WT_idx000638 test +l-threose N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MTKVFAYAIRKDEEPFLNEWKEAHKDIDVDYTDKLLTPETAKLAKGADGVVVYQQLDYTADTLQALADAGVTKMSLRNVGVDNIDMDKAKELGFQITNVPVYSPNAIAEHAAIQAARVLRQDKRMDEKMAKRDLRWAPTIGREVRDQVVGVVGTGHIGQVFMRIMEGFGAKVIAYDIFKNPELEKKGYYVDSLDDLYKQADVISLHVPDVPANVHMINDKSIAEMKDGVVIVNCSRGRLVDTDAVIRGLDSGKIFGFVMDTYEDEVGVFNKDWEGKEFPDKRLADLIDRPNVLVTPHTAFYTTHAVRNMVVKAFNNNLKLINGEKPDSPVALNKNKF fold1_WT_idx000644 test +l-threose N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKNVGFIGWRGMVGSVLMQRMVEERDFDAIRPVFFSTSDLGQAAPSFGGTTGTLQDAFDLEALKALDIIVTCQGGDYTNEIYPKLRESGWQGYWIDAASSLRMKDDAIIILDPVNQDVITDGLNNGIRTFVGGNCTVSLMLMSLGGLFANDLVDWVSVATYQAASGGGARHMRELLTQMGHLYGHVADELATPSSAILDIERKVTTLTRSGELPVDNFGVPLAGSLIPWIDKQLDNGQSREEWKGQAETNKILNTSSVIPVDGLCVRVGALRCHSQAFTIKLKKDVSIPTVEELLAAHNPWAKVVPNDREITMRELTPAAVTGTLTTPVGRLRKLNMGPEFLSAFTVGDQLLWGAAEPLRRMLRQLA fold1_MD_idx000646 test +d-ribulose N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MDVTAKYELIGLMAYPIRHSLSPEMQNKALEKAGLPFTYMAFEVDNDSFPGAIEGLKALKMRGTGVSMPNKQLACEYVDELTPAAKLVGAINTIVNDDGYLRGYNTDGTGHIRAIKESGFDIKGKTMVLLGAGGASTAIGAQGAIEGLKEIKLFNRRDEFFDKALAFAQRVNENTDCVVTVTDLADQQAFAEALASADILTNGTKVGMKPLENESLVNDISLLHPGLLVTECVYNPHMTKLLQQAQQAGCKTIDGYGMLLWQGAEQFTLWTGKDFPLEYVKQVMGFGA fold1_WT_idx000649 test +d-xylulose O=P(=O)[O-] MLPKLVITHRVHDEILQLLAPHCELMTNQTDSTLTREEILRRCRDAQAMMAFMPDRVDADFLQACPELRVVGCALKGFDNFDVDACTARGVWLTFVPDLLTVPTAELAIGLAVGLGRHLRAADAFVRSGEFQGWQPQFYGTGLDNATVGILGMGAIGLAMADRLQGWGATLQYHERKALDTQTEQRLGLRQVACSELFASSDFILLALPLNADTQHLVNAELLALVRPGALLVNPCRGSVVDEAAVLAALERGQLGGYAADVFEMEDWARADRPRLIDPALLAHPNTLFTPHIGSAVRAVRLEIERCAAQNIIQVLAGARPINAANRLPKAEPAAC fold1_MD_idx000655 test +d-xylulose N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MNRWGLIGASTIAREWVIGAIRATGGEVVSMMSTSAERGAAYATENGIGKSVTSVEELVGDPDVDAVYVSTTNELHREQTLAAIRAGKHVLCEKPLAMTLEDAREMVVAAREAGVVLGTNHHLRNAAAHRAMRDAIAEGRIGRPIAARVFHAVYLPPHLQGWRLERPEAGGGVILDITVHDADTLRFVLNDDPAEAVAISHSAGMGKEGVEDGVMGGVRFQSGVIAQFHDAFTTKFAETGFEVHGTEGSLIGRNVMTQKPVGTVTLRNAEGESQLPLDPANLYETALAAFHSAIEGHGQPSATGEDGVWSLATGLAVVKAAATGQAAEIETGL fold1_WT_idx000655 test +nadp+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MDLSAASHRIPLSDGNSIPIIGLGTYSEPKSTPKGACATSVKVAIDTGYRHIDGAYIYQNEHEVGEAIREKIAEGKVRREDIFYCGKLWATNHVPEMVRPTLERTLRVLQLDYVDLYIIEVPMAFKPGDEIYPRDENGKWLYHKSNLCATWEAMEACKDAGLVKSLGVSNFNRRQLELILNKPGLKHKPVSNQVECHPYFTQPKLLKFCQQHDIVITAYSPLGTSRNPIWVNVSSPPLLKDALLNSLGKRYNKTAAQIVLRFNIQRGVVVIPKSFNLERIKENFQIFDFSLTEEEMKDIEALNKNVRFFELLMWRDHPEYPFHDEY fold1_MD_idx000680 test +xylitol C/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MNKISQRLLFLFLHFYTIVCFIQNNTQKTFHNVLHNEQIRGKEKAFYRKEKRENIFIGNKMKHLNNMNNTHNNNHYMEKEEQDASNIYKIKEENKNEDICFIAGIGDTNGYGWGIAKELSKRNVKIIFGIWPPVYNIFMKNYKNGKFDNDMIIDKDKKMNILDMLPFDASFDTANDIDEETKNNKRYNMLQNYTIEDVANLIHQKYGKINMLVHSLADAKEVQKDLLNTSRKGYLDALSKSSYSLISLCKYFVNIMKPQSSIISLTYHASQKVVPGYGGGMSSAKAALESDTRVLAYHLGRNYNIRINTISAGPLKSRAATAINKLNNTYENNTNQNKNRNSHDVHNIMNNSGEKEEKKNSASQNYTFIDYAIEYSEKYAPLRQKLLSTDIGSVASFLLSRESRAITGQTIYVDNGLNIMFLPDDIYRNENE fold1_MD_idx000684 test +nad+ C/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MNKISQRLLFLFLHFYTIVCFIQNNTQKTFHNVLHNEQIRGKEKAFYRKEKRENIFIGNKMKHLNNMNNTHNNNHYMEKEEQDASNIYKIKEENKNEDICFIAGIGDTNGYGWGIAKELSKRNVKIIFGIWPPVYNIFMKNYKNGKFDNDMIIDKDKKMNILDMLPFDASFDTANDIDEETKNNKRYNMLQNYTIEDVANLIHQKYGKINMLVHSLANAKEVQKDLLNTSRKGYLDALSKSSYSLISLCKYFVNIMKPQSSIISLTYHASQKVVPGYGGGMSSAKAALESDTRVLAYHLGRNYNIRINTISAGPLKSRAATAINKLNNTYENNTNQNKNRNSHDVHNIMNNSGEKEEKKNSASQNYTIIDYAIEYSEKYAPLRQKLLSTDIGSVASFLLSRESRAITGQTIYVDNGLNIMFLPDDIYRNENE fold1_MD_idx000687 test +nadp+ CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAHVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY fold1_WT_idx000690 test +l-erythrulose CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEATKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAVEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY fold1_WT_idx000692 test +d-erythrose O=C([O-])/C=C/C(=O)[O-] ADNLAEFHVQNQECDSCHTPDGELSNDSLTYENTQCVSCHGTLEEVAETTKHEHYNAHASHFPGEVACTSCHSAHEKSMVYCDSCHSFDFNMPYAKKWQRDEPTIAELAKDKSERQAALASAPHDTVDVVVVGSGGAGFSAAISATDSGAKVILIEKEPVIGGNAKLAAGGMNAAWTDQQKAKKITDSPELMFEDTMKGGQNINDPALVKVLSSHSKDSVDWMTAMGADLTDVGMMGGASVNRAHRPTGGAGVGAHVVQVLYDNAVKRNIDLRMNTRGIEVLKDDKGTVKGILVKGMYKGYYWVKADAVILATGGFAKNNERVAKLDPSLKGFISTNQPGAVGDGLDVAENAGGALKDMQYIQAHPTLSVKGGVMVTEAVRGNGAILVNREGKRFVNEITTRDKASAAILAQTGKSAYLIFDDSVRKSLSKIDKYIGLGVAPTADSLVKLGKMEGIDGKALTETVARYNSLVSSGKDTDFERPNLPRALNEGNYYAIEVTPGVHYTMGGVMIDTKAEVMNAKKQVIPGLYGAGEVTGGVHGANRLGGNAISDIITFGRLAGEEAAKYSKKN fold1_MD_idx000693 test +l-ribulose N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MNSPQNVSTKKVTVTGAAGQISYSLLWRIANGEVFGTDTPVELKLLEIPQALGGAEGVAMELLDSAFPLLRNITITADANEAFDGANAAFLVGAKPRGKGEERADLLANNGKIFGPQGKAINDNAADDIRVLVVGNPANTNALIASAAAPDVPASRFNAMMRLDHNRAISQLATKLGRGSAEFNNIVVWGNHSATQFPDITYATVGGEKVTDLVDHDWYVEEFIPRVANRGAEIIEVRGKSSAASAASSAIDHMRDWVQGTEAWSSAAIPSTGAYGIPEGIFVGLPTVSRNGEWEIVEGLEISDFQRARIDANAQELQAEREAVRDLL fold1_WT_idx000696 test +1,4-dibromo-2,3-butanedione O=C([O-])C[C@H](O)C(=O)[O-] MNSPQNVSTKKVTVTGAAGQISYSLLWRIANGEVFGTDTPVELKLLEIPQALGGAEGVAMELLDSAFPLLRNITITADANEAFDGANAAFLVGAKPRGKGEERADLLANNGKIFGPQGKAINDNAADDIRVLVVGNPANTNALIASAAAPDVPASRFNAMMRLDHNRAISQLATKLGRGSAEFNNIVVWGNHSATQFPDITYATVGGEKVTDLVDHDWYVEEFIPRVANRGAEIIEVRGKSSAASAASSAIDHMRDWVQGTEAWSSAAIPSTGAYGIPEGIFVGLPTVSRNGEWEIVEGLEISDFQRARIDANAQELQAEREAVRDLL fold1_WT_idx000697 test +retinol O=C([O-])C[C@H](O)C(=O)[O-] MFATRQAFNLFQKRAFSASARQSSKVAILGAAGGIGQPLSLLMKLNPRVTELALYDIRGGPGVAADLSHINTNSTVTGYQPTPEGLRDALKGSEIVLIPAGVPRKRGMTRDDLFNTNASIVRDLAKAAADACPNANILVISNPVNSTVPIVAEVFKSKGVYNPKRLFGVTTLDVVRASRFISEVKNTDPANEEVTVVGGHSGVTIVPLISQSNHPDIEGETRDKLVNRIQFGGDEGVKAKDGAGSAALSMAFAGARSPSLCSSGQGVKGVVKPSFVDSPLYKDQGIDFFASRVELGPNGAEKVLPVGKVSPYEEKLLEAAFADLKKNIQKGIDFVKNNP fold1_WT_idx000703 test +nadh OC1OC[C@H](O)[C@H](O)[C@H]1O MSDQVSLGVVGIGKIARDQHLPAIDAEPGFKLTACASRHAEVTGVRNYRDLRALLAAERELDAVSLCAPPQVRYAQARAALEAGKHVMLEKPPGATLGEVAVLEALARERGLTLFATWHSRCASAVEPAREWLATRAIRAVQVRWKEDVRRWHPGQQWIWEPGGLGVFDPGINALSIVTRILPRELVLREATLIVPSDVQTPIAAELDCADTDGVPVRAEFDWRHGPVEQWEIAVDTADGVLAISRGGAQLSIAGEPVELGPEREYPALYAHFHALIARGESDVDVRPLRLVADAFLFGRRVQTDAFGR fold1_WT_idx000723 test +nad+ OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@H]1O MSDQVSLGVVGIGKIARDQHLPAIDAEPGFKLTACASRHAEVTGVRNYRDLRALLAAERELDAVSLCAPPQVRYAQARAALEAGKHVMLEKPPGATLGEVAVLEALARERGLTLFATWHSRCASAVEPAREWLATRAIRAVQVRWKEDVRRWHPGQQWIWEPGGLGVFDPGINALSIVTRILPRELVLREATLIVPSDVQTPIAAELDCADTDGVPVRAEFDWRHGPVEQWEIAVDTADGVLAISRGGAQLSIAGEPVELGPEREYPALYAHFHALIARGESDVDVRPLRLVADAFLFGRRVQTDAFGR fold1_WT_idx000725 test +nad+ CSCC[C@H](N)C(=O)O MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTATDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGVIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE fold1_MD_idx000726 test +quercetin N[C@@H](Cc1ccccc1)C(=O)O MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFILGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE fold1_MD_idx000737 test +nad+ N[C@@H](Cc1ccc(O)cc1)C(=O)O MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFIAGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE fold1_MD_idx000738 test +d-mannitol CC(C)C[C@H](N)C(=O)O MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFIVGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE fold1_MD_idx000743 test +d-allitol CSCC[C@H](N)C(=O)O MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFIAGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE fold1_MD_idx000748 test +d-altritol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MGSTPTDLPGEDVADNRSGVGGGISDVYGEDSATLDQLVTPWVTSVASGYTLMRDPRYNKGLAFTDKERDAHYLTGLLPPVILSQDVQERKVMHNLRQYTVPLQRYMALMDLQERNERLFYKLLIDNVEELLPVVYTPTVGEACQKYGSIFRKPQGLYISLNEKGKILEVLKNWPQRGIQVIVVTDGERILGLGDLGCQGMGIPVGKLSLYTALGGIRPSACLPITIDVGTNNEKLLNDEFYIGLKQRRATGQEYAEFLHEFMCAVKQNYGEKVLVQFEDFANHNAFDLLSKYSDSHLVFNDDIQGTASVVLAGLIAAQKVLGKKLADHTFLFLGAGEAGTGIAELIALKISKETGAPITETRKKIWLVDSKGLIVSSRKESLQHFKQPWAHEHKPVKDLIGAVNAIKPTVLIGTSGVGQTFTKEVVEAMATNNEKPLILALSNPTSQAECTAEQAYTWTKGRAIFGSGSPFDPVVYDGKTYLPGQANNCYIFPGLGLGLIMSGAIRVRDDMLLAASEALAAQVTEEHYANGLIYPPFSNIREISANIAACVAAKTYDLGLASNLPRAKDLVKFAESSMYSPVYRNYR fold1_WT_idx000751 test +d-mannitol CCC(C)C(=O)C(=O)[O-] MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFILGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE fold1_MD_idx000755 test +1-(4-hydroxyphenyl)-2-aminoethanol O=C(CO)[C@H](O)[C@H](O)CO MNKNKNIGIILAGGVGSRMGLGYPKQFSKIAGKTALEHTLAIFQEHKEIDEIIIVSERTSYRRIEDIVSKLDFSKVNRIIFGGKERSDSTLSAITALQDEPENTKLIIHDAVRPLLATEIISECIAKLDKYNAVDVAIPAVDTIVHVNNDTQEIIKIPKRAEYYQGQTPQAFKLGTLKKAYDIYTQGGIEGTCDCSIVLKTLPEERVGIVSGSETNIKLTRPVDLFIADKLFQSRSHFSLRNITSIDRLYDMKDQVLVVIGGSYGIGAHIIDIAKKFGIKTYSLSRSNGVDVGDVKSIEKAFAEIYAKEHKIDHIVNTAAVLNHKTLVSMSYEEILTSINVNYTGMINAVITAYPYLKQTHGSFLGFTSSSYTRGRPFYAIYSSAKAAVVNLTQAISEEWLPDNIKINCVNPERTKTPMRTKAFGIEPEGTLLDAKTVAFASLVVLASRETGNIIDVVLKDEEYITNILADLYK fold1_WT_idx000766 test +prostaglandin e2 N[C@@H](Cc1ccc(O)cc1)C(=O)O MSLVEKTSIIKDFTLFEKMSEHEQVVFCNDPATGLRAIIAIHDTTLGPALGGCRMQPYNSVEEALEDALRLSKGMTYKCAASDVDFGGGKAVIIGDPQKDKSPELFRAFGQFVDSLGGRFYTGTDMGTNMEDFIHAMKETNCINGVPEAYGGGGDSSIPTAMGVLYGIKATNKMLFGKDDLGGVTYAIQGLGKVGYKVAEGLLEEGAHLFVTDINEQTLEAIQEKAKTTSGSVTVVASDEIYSQEADVFVPCAFGGVVNDETMKQFKVKAIAGSANNQLLTEDHGRHLADKGILYAPDYIVNSGGLIQVADELYEVNKERVLAKTKHIYDAILEVYQQAELDQITTMEAANRMCEQRMAARGRRNSFFTSSVKPKWDIRN fold1_MD_idx000771 test +nad+ O=C(O)CC(C(=O)O)C(O)C(=O)O MALKVATVAGSAAKAVLGPALLCRPWEVLGAHEVPSRNIFSEQTIPPSAKYGGRHTVTMIPGDGIGPELMLHVKSVFRHACVPVDFEEVHVSSNADEEDIRNAIMAIRRNRVALKGNIETNHNLPPSHKSRNNILRTSLDLYANVIHCKSLPGVVTRHKDIDILIVRENTEGEYSSLEHESVAGVVESLKIITKAKSLRIAEYAFKLAQESGRKKVTAVHKANIMKLGDGLFLQCCREVAARYPQITFENMIVDNTTMQLVSRPQQFDVMVMPNLYGNIVNNVCAGLVGGPGLVAGANYGHVYAVFETATRNTGKSIANKNIANPTATLLASCMMLDHLKLHSYATSIRKAVLASMDNENMHTPDIGGQGTTSEAIQDVIRHIRVINGRAVEA fold1_WT_idx000776 test +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MDQTCSLESFLNHVQKRDPHQTEFAQAVREVMTTLWPFLEQNPRYRHMSLLERLVEPERVIQFRVVWLDDKNQVQVNRAWRVQFNSAIGPYKGGMRFHPSVNLSILKFLGFEQTFKNALTTLPMGGGKGGSDFDPKGKSEGEVMRFCQALMTELYRHLGPDTDVPAGDIGVGGREVGFMAGMMRKLSNNSSCVFTGKGLSFGGSLIRPEATGYGLVYFTEAMLKRHGLGFEGMRVAVSGSGNVAQYAIEKAMAFGARVVTASDSSGTVVDESGFTPEKLARLCEIQASRDGRVADYAREFGLTYLEGQQPWSVPVDIALPCATQNELDVDAARVLIANGVKAVAEGANMPTTIEATDLFLEAGVLFAPGKAANAGGVATSGLEMAQNAARLSWKAEKVDARLHHIMLDIHHACVEYGGDNKHTNYVQGANIAGFVKVADAMLAQGVI fold1_MD_idx000783 test +nadph N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MGKHIRILKNQYLQFMSKRCIQSKAAFNICGKINVENPIVELDGDEMTRIIWKDIKEKLILPYVNLKIKYFDLSIENRDKTNDQVTIEAAEEIKKTSVGIKCATITPDAARVKEFNLKEMWKSPNGTIRNILDGTVFRTPILIKNIPKLVPNWKKPIVIGRHAYADQYKQKSLKIEKSGKFEIVFTPDDNSQVLRETVFHFKSPGVCLGMYNTEESIRNFALSCFQYALDLKMPVYMSTKSTILKIYDGLFKDIFDEIYEKQFKKSFEQHNLWYEHKLIDDMVAQVLKSEGGFLWACKNYDGDIQSDAVAQGYGSLGLMSSVLLCPDGVTCVSEAAHGTVTRHYRAYQKGEKTSTNPIASIFAWTKGLEHRAKLDKNDNLKQFCYALEKACIETVEDGLMSKDLAGCIKGIKNVTEKDYIFTQDLINAINEKLKLKILQNQSKNDPQATSYKLKNDNWNFYAPQEHST fold1_WT_idx000784 test +nadph O=C(O)CCC(=O)C(=O)O MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGRHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL fold1_WT_idx000789 test +nadp+ CC(C)[C@H](N)C(=O)O MTDVTGAPADVLHTLFHSDQGGHEQVVLCQDRASGLKAVIALHSTALGPALGGTRFYPYANEAEAVADALNLARGMSYKNAMAGLEHGGGKAVIIGDPEQIKSEELLLAYGRFVASLGGRYVTACDVGTYVADMDVVARECRWTTGRSPENGGAGDSSVLTSFGVYQGMRAAAQHLWGDPTLRDRTVGIAGVGKVGHHLVEHLLAEGAHVVVTDVRKDVVRSLTERHPSVVAVADTDALIRVENLDIYAPSALGGALNDETVPVLTAKVVCGAANNQLAHPGVEKDLADRGILYAPDYVVNAGGVIQVADELHGFDFDRCKAKAAKIYDTTLAIFARAKEDGIPPAAAADRIAEQRMAEARARR fold1_MD_idx000795 test +nadph O=O MKRHYEAVVIGGGIIGSAIAYYLAKENKNTALFESGTMGGRTTSAAAGMLGAHAECEERDAFFDFAMHSQRLYKGLGEELYALSGVDIRQHNGGMFKLAFSEEDVLQLRQMDDLDSVSWYSKEEVLEKEPYASGDIFGASFIQDDVHVEPYFVCKAYVKAAKMLGAEIFEHTPVLHVERDGEALFIKTPSGDVWANHVVVASGVWSGMFFKQLGLNNAFLPVKGECLSVWNDDIPLTKTLYHDFCYIVPRKSGRLVVGATMKPGDWSETPDLGGLESVMKKAKTMLPAIQNMKVDRFWAGLRPGTKDGKPYIGRHPEDSRILFAAGHFRNGILLAPATGALISDLIMNKEVNQDWLHAFRIDRKEAVQI fold1_MD_idx000798 test +20alpha-hydroxy-4-pregnen-3-one O=C(O)CC(C(=O)O)C(O)C(=O)O MSMLSRRLFSTSRLAAFSKIKVKQPVVELDGDEMTRIIWDKIKKKLILPYLDVDLKYYDLSVESRDATSDKITQDAAEAIKKYGVGIKCATITPDEARVKEFNLHKMWKSPNGTIRNILGGTVFREPIVIPRIPRLVPRWEKPIIIGRHAHGDQYKATDTLIPGPGSLELVYKPSDPTTAQPQTLKVYDYKGSGVAMAMYNTDESIEGFAHSSFKLAIDKKLNLFLSTKNTILKKYDGRFKDIFQEVYEAQYKSKFEQLGIHYEHRLIDDMVAQMIKSKGGFIMALKNYDGDVQSDIVAQGFGSLGLMTSILVTPDGKTFESEAAHGTVTRHYRKYQKGEETSTNSIASIFAWSRGLLKRGELDNTPALCKFANILESATLNTVQQDGIMTKDLALACGNNERSAYVTTEEFLDAVEKRLQKEIKSIE fold1_WT_idx000803 test +sepiapterin CSCC[C@@H](N)C(=O)O MRVVVIGAGVIGLSTALCIHERYHSVLQPLDVKVYADRFTPFTTTDVAAGLWQPYTSEPSNPQEANWNQQTFNYLLSHIGSPNAANMGLTPVSGYNLFREAVPDPYWKDMVLGFRKLTPRELDMFPDYRYGWFNTSLILEGRKYLQWLTERLTERGVKFFLRKVESFEEVARGGADVIINCTGVWAGVLQPDPLLQPGRGQIIKVDAPWLKNFIITHDLERGIFNSPYIIPGLQAVTLGGTFQVGNWNEINNIQDHNTIWEGCCRLEPTLKDAKIVGEYTGFRPVRPQVRLEREQLRFGSSNTEVIHNYGHGGYGLTIHWGCALEVAKLFGKVLEERNLLTMPPSHL fold1_MD_idx000813 test +nadph C[C@@H](N)C(=O)O MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTRDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL fold1_MD_idx000821 test +l-glyceraldehyde O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MAQADIALIGLAVMGQNLILNMNDHGFVVCAFNRTVSKVDDFLANEAKGTKVLGAHSLEEMVSKLKKPRRIILLVKAGQAVDNFIEKLVPLLDIGDIIIDGGNSEYRDTMRRCRDLKDKGILFVGSGVSGGEDGARYGPSLMPGGNKEAWPHIKAIFQGIAAKVGTGEPCCDWVGDDGAGHFVKMVHNGIEYGDMQLICEAYHLMKDVLGLGHKEMAKAFEEWNKTELDSFLIEITASILKFQDADGKHLLPKIRDSAGQKGTGKWTAISALEYGVPVTLIGEAVFARCLSSLKDERIQASKKLKGPQNIPFEGDKKSFLEDIRKALYASKIISYAQGFMLLRQAATEFGWTLNYGGIALMWRGGCIIRSVFLGKIKDAFDRNPGLQNLLLDDFFKSAVENCQDSWRRAISTGVQAGIPMPCFTTALSFYDGYRHAMLPANLIQAQRDYFGAHTYELLAKPGQFIHTNWTGHGGSVSSSSYNA fold1_WT_idx000822 test +nadph O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MAQADIALIGLAVMGQNLILNMNDHGFVVCAFNRTVSKVDDFLANEAKGTKVVGAQSLKEMVSKLKKPRRIILLVKAGQAVDDFIEKLVPLLDTGDIIIDGGNSEYRDTTRRCRDLKAKGILFVGSGVSGGEEGARYGPSLMPGGNKEAWPHIKTIFQGIAAKVGTGEPCCDWVGDEGAGHFVKMVHNGIEYGDMQLICEAYHLMKDVLGMAQDEMAQAFEDWNKTELDSFLIEITANILKFQDTDGKHLLPKIRDSAGQKGTGKWTAISALEYGVPVTLIGEAVFARCLSSLKDERIQASKKLKGPQKFQFDGDKKSFLEDIRKALYASKIISYAQGFMLLRQAATEFGWTLNYGGIALMWRGGCIIRSVFLGKIKDAFDRNPELQNLLLDDFFKSAVENCQDSWRRAVSTGVQAGIPMPCFTTALSFYDGYRHEMLPASLIQAQRDYFGAHTYELLAKPGQFIHTNWTGHGGTVSSSSYNA fold1_WT_idx000823 test +dimethylglyoxal C[C@@H](N)C(=O)O MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTFGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL fold1_MD_idx000824 test +nadp+ O=C(O)C[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MAQADIALIGLAVMGQNLILNMNDHGFVVCAFNRTVSKVDDFLANEAKGTKVLGAHSLEEMVSKLKKPRRIILLVKAGQAVDNFIEKLVPLLDIGDIIIDGGNSEYRDTMRRCRDLKDKGILFVGSGVSGGEDGARYGPSLMPGGNKEAWPHIKAIFQGIAAKVGTGEPCCDWVGDDGAGHFVKMVHNGIEYGDMQLICEAYHLMKDVLGLGHKEMAKAFEEWNKTELDSFLIEITASILKFQDADGKHLLPKIRDSAGQKGTGKWTAISALEYGVPVTLIGEAVFARCLSSLKDERIQASKKLKGPQNIPFEGDKKSFLEDIRKALYASKIISYAQGFMLLRQAATEFGWTLNYGGIALMWRGGCIIRSVFLGKIKDAFDRNPGLQNLLLDDFFKSAVENCQDSWRRAISTGVQAGIPMPCFTTALSFYDGYRHAMLPANLIQAQRDYFGAHTYELLAKPGQFIHTNWTGHGGSVSSSSYNA fold1_WT_idx000825 test +nad+ O=C(O)C[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MSMDVGVVGLGVMGANLALNIAEKGFKVAVFNRTYSKSEEFMKANASAPFAGNLKAFETMEAFAASLKKPRKALILVQAGAATDSTTEQLKKVFEKGDILVDTGNAHFKDQGRRAQQLEAAGLRFLGMGISGGEEGARKGPAFFPGGTLSVWEEIRPIVEAAAAKADDGRPCVTMNGSGGAGSCVKMYHNSGEYAILQIWGEVFDILRAMGLNNDEVAAVLEDWKSKNFLKSYMLDISIAAARAKDKDGSYLTEHVMDRIGSKGTGLWSAQEALEIGVPAPSLNMAVVSRQFTMYKTERQANASNAPGITQSPGYTLKNKSPSGPEIKQLYDSVCIAIISCYAQMFQCLREMDKVHNFGLNLPATIATFRAGCILQGYLLKPMTEAFEKNPNISNLMCAFQTEIRAGLQNYRDMVALITSKLEVSIPVLSASLNYVTAMFTPTLKYGQLVSLQRDVFGRHGYERVDKDGRESFQWPELQ fold1_WT_idx000827 test +nad+ NCCc1c[nH]c2ccc(O)cc12 MTDLEKPNLAGHMFDVGLIGGGISGLAAAKLLSEYKINVLVLEARDRVGGRTYTVRNEHVKWVDVGGAYVGPTQNRILRLSKELGIETYKVNVNERLVQYVKGKTYPFRGAFPPVWNPLAYLDYNNLWRTMDEMGKEIPVDAPWQARHAQEWDKMTMKDLIDKICWTKTAREFAYLFVNINVTSEPHEVSALWFLWYVRQCGGTARIFSVTNGGQERKFVGGSGQVSEQIMGLLGDKVKLSSPVTYIDQTDDNIIVETLNHEHYECKYVISAIPPILTAKIHFKPELPPERNQLIQRLPMGAVIKCMVYYKEAFWKKKDYCGCMIIEDEEAPIAITLDDTKPDGSLPAIMGFILARKADRQAKLHKDIRKRKICELYAKVLGSQEALYPVHYEEKNWCEEQFSGGCYTAYFPPGIMTQYGRVIRQPVGRIYFAGTETATQWSGYMEGAVEAGERAAREVLNALGKVAKKDIWVEEPESKDVPAIEITHTFLERNLPSVPGLLKITGVSTSVALLCFVLYKIKKLPC fold1_MD_idx000827 test +d-xylose NCCc1ccccc1 MTDLEKPNLAGHMFDVGLIGGGISGLAAAKLLSEYKINVLVLEARDRVGGRTYTVRNEHVKWVDVGGAYVGPTQNRILRLSKELGIETYKVNVNERLVQYVKGKTYPFRGAFPPVWNPLAYLDYNNLWRTMDEMGKEIPVDAPWQARHAQEWDKMTMKDLIDKICWTKTAREFAYLFVNINVTSEPHEVSALWFLWYVRQCGGTARIFSVTNGGQERKFVGGSGQVSEQIMGLLGDKVKLSSPVTYIDQTDDNIIVETLNHEHYECKYVISAIPPILTAKIHFKPELPPERNQLIQRLPMGAVIKCMVYYKEAFWKKKDYCGCMIIEDEEAPIAITLDDTKPDGSLPAIMGFILARKADRQAKLHKDIRKRKICELYAKVLGSQEALYPVHYEEKNWCEEQYSGGCFTAYFPPGIMTQYGRVIRQPVGRIYFAGTETATQWSGYMEGAVEAGERAAREVLNALGKVAKKDIWVEEPESKDVPAIEITHTFLERNLPSVPGLLKITGVSTSVALLCFVLYKIKKLPC fold1_MD_idx000830 test +nadp+ NCCc1ccc(O)cc1 MTDLEKPNLAGHMFDVGLIGGGISGLAAAKLLSEYKINVLVLEARDRVGGRTYTVRNEHVKWVDVGGAYVGPTQNRILRLSKELGIETYKVNVNERLVQYVKGKTYPFRGAFPPVWNPLAYLDYNNLWRTMDEMGKEIPVDAPWQARHAQEWDKMTMKDLIDKICWTKTAREFAYLFVNINVTSEPHEVSALWFLWYVRQCGGTARIFSVTNGGQERKFVGGSGQVSEQIMGLLGDKVKLSSPVTYIDQTDDNIIVETLNHEHYECKYVISAIPPILTAKIHFKPELPPERNQLIQRLPMGAVIKCMVYYKEAFWKKKDYCGCMIIEDEEAPIAITLDDTKPDGSLPAIMGFILARKADRQAKLHKDIRKRKICELYAKVLGSQEALYPVHYEEKNWCEEQASGGCYTAYFPPGIMTQYGRVIRQPVGRIYFAGTETATQWSGYMEGAVEAGERAAREVLNALGKVAKKDIWVEEPESKDVPAIEITHTFLERNLPSVPGLLKITGVSTSVALLCFVLYKIKKLPC fold1_MD_idx000831 test +d-ribose N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSEGPVKFEKNTVISVFGASGDLAKKKTFPALFGLFREGYLDPSTKIFGYARSKLSMEEDLKSRVLPHLKKPHGEADDSKVEQFFKMVSYISGNYDTDEGFDELRTQIEKFEKSANVDVPHRLFYLALPPSVFLTVAKQIKSRVYAENGITRVIVEKPFGHDLASARELQKNLGPLFKEEELYRIDHYLGKELVKNLLVLRFGNQFLNASWNRDNIQSVQISFKERFGTEGRGGYFDSIGIIRDVMQNHLLQIMTLLTMERPVSFDPESIRDEKVKVLKAVAPIDTDDVLLGQYGKSEDGSKPAYVDDDTVDKDSKCVTFAAMTFNIENERWEGVPIMMRAGKALNESKVEIRLQYKAVASGVFKDIPNNELVIRVQPDAAVYLKFNAKTPGLSNATQVTDLNLTYASRYQDFWIPEAYEVLIRDALLGDHSNFVRDDELDISWGIFTPLLKHIERPDGPTPEIYPYGSRGPKGLKEYMQKHKYVMPEKHPYAWPVTKPEDTKDN fold1_WT_idx000844 test +nadph CC(=O)C(C)=O MDPKYQRVELNDGHFMPVLGFGTYAPPEVPRNRAVEVTKLAIEAGFRHIDSAYLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCTFFQPQMVQPALESSLKKLQLDYVDLYLLHFPMALKPGETPLPKDENGKVIFDTVDLSATWEVMEKCKDAGLAKSIGVSNFNCRQLEMILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSKDIVLVAHSALGTQRHKLWVDPNSPVLLEDPVLCALAKKHKQTPALIALRYQLQRGVVVLAKSYNEQRIRENIQVFEFQLTSEDMKVLDGLNRNYRYVVMDFLMDHPDYPFSDEY fold1_WT_idx000856 test +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPGRKSIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNSHSYCFEILERR fold1_MD_idx000861 test +nadph N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2 MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPGRKNIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNAHSYCFEILERR fold1_MD_idx000863 test +nadph N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSSKLHCVKLNDGHFIPALGFGTYKPKEVPKSKSLEAAHLAIDVGYRHIDTASAYQVEEEIGQAIQSKIKAGVVKREDMFITTKLWCSCFRTEMVRPALEKSLKNLQLDYVDLFLIHYPVPIKSSVDESPLDEKGKFLLDTVDFCDTWEMLEKCKDAGLVKSIGVSNFNHKQLERLLNKPGLKYKPVCNQVECHLYLNQSKLLDYCKSKDIVLVAYGALGTQRYKEWVDQNSPVLLDDPILCDVAKKNKRSPALIALRYLFQRGVVPLAQSFKENEMRENLQVFEFQLSPEDMKTLDGLNKNFRYLSAEFLADHPEYPFSEEY fold1_WT_idx000863 test +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPGRKNIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNTHSYCFEILERR fold1_MD_idx000867 test +nadph N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2 MNQQKSLTLIVALTTSYGIGRSNSLPWKLKKEISYFQRVTSFVPTFDSFESMNVVLMGRKTWESIPLQFRPLKGRINVVITRNESLDLGNGIHSAKSLDHALELLYRTYGSESSVQINRIFVIGGAQLYKAAMDHPKLDRIMATIIYKDIHCDVFFPLKFRDKEWSSVWKKEKHSDLESWVGTKVPHGKINEDGFDYEFEMWTRDL fold1_MD_idx000876 test +nadph CN(C)CC(=O)O MASTPRIVIIGAGIVGTNLADELVTRGWNNITVLDQGPLNMPGGSTSHAPGLVFQTNPSKTMASFAKYTVEKLLSLTEDGVSCFNQVGGLEVATTETRLADLKRKLGYAAAWGIEGRLLSPAECQELYPLLDGENILGGLHVPSDGLASAARAVQLLIKRTESAGVTYRGSTTVTGIEQSGGRVTGVQTADGVIPADIVVSCAGFWGAKIGAMIGMAVPLLPLAQQYVKTTPVPAQQGRNDQPNGARLPILRHQDQDLYYREHGDRYGIGSYAHRPMPVDVDTLGAYAPETVSEHHMPSRLDFTLEDFLPAWEATKQLLPALADSEIEDGFNGIFSFTPDGGPLLGESKELDGFYVAEAVWVTHSAGVAKAMAELLTTGRSETDLGECDITRFEDVQLTPEYVSETSQQNFVEIYDVLHPLQPRLSPRNLRVSPFHARHKELGAFFLEAGGWERPYWFEANAALLKEMPAEWLPPARDAWSGMFSSPIAAAEAWKTRTAVAMYDMTPLKRLEVSGPGALKLLQELTTADLAKKPGAVTYTLLLDHAGGVRSDITVARLSEDTFQLGANGNIDTAYFERAARHQTQSGSATDWVQVRDTTGGTCCIGLWGPLARDLVSKVSDDDFTNDGLKYFRAKNVVIGGIPVTAMRLSYVGELGWELYTSADNGQRLWDALWQAGQPFGVIAAGRAAFSSLRLEKGYRSWGTDMTTEHDPFEAGLGFAVKMAKESFIGKGALEGRTEEASARRLRCLTIDDGRSIVLGKEPVFYKEQAVGYVTSAAYGYTVAKPIAYSYLPGTVSVGDSVDIEYFGRRITATVTEDPLYDPKMTRLRG fold1_MD_idx000880 test +nadph C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 MNSKQQTVRLSDGHFIPVLGFGTYAPREVPKSKALEATKIAIDAGFRHIDSAAVYQNEKEVGLAIRSKIADGTVKREDIFYTSKVWCTFNHPERVQVCLEQSLKQLQLEYVDLYLIHFPMALKPEEDLKAKDENEKLLFDVVDICDTWKAMEKCKDAGLAKSIGVSNFNRRQLEKILNKPGLKHRPVCNQVECHPYLNQRKLLDFCKSKDIVLVAYSALGSHRETRCVDKSLPVLLADPVLCAIAKKYNWTPALIALRYQLERGVVVLAKSFTEKRIKENMQVFEFQLTSEDMKVLDGLNKNIRYMSGSRFQGHPDFPFLDEY fold1_WT_idx000887 test +nadph [C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+3] STPAITLENPDIKYPLRLIDKEVVNHDTRRFRFALPSPEHILGLPVGQEIYLSARIDGNLVIRPYTPVSSDDDKGFVDLVIKVYFKDTHPKFPAGGKMSQYLESMKIGDTIEFRGPNGLLVYQGKGKFAIRPDKKSSPVIKTVKSVGMIAGGTGITPMLQVIRAIMKDPDDHTVCHLLFANQTEKDILLRPELEELRNEHSARFKLWYTVDRAPEAWDYSQGFVNEEMIRDHLPPPEEEPLVLMCGPPPMIQYACLPNLERVGHPKERCFAF fold1_MD_idx000887 test +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 STPAITLENPDIKYPLRLIDKEVVNHDTRRFRFALPSPEHILGLPVGQHIYLSARIDGNLVIAPYTPVSSDDDKGFVDLVIKVYFKDTHPKFPAGGKMSQYLESMKIGDTIEFRGPNGLLVYQGKGKFAIRPDKKSSPVIKTVKSVGMIAGGTGITPMLQVIRAIMKDPDDHTVCHLLFANQTEKDILLRPELEELRNEHSARFKLWYTVDRAPEAWDYSQGFVNEEMIRDHLPPPEEEPLVLMCGPPPMIQYACLPNLERVGHPKERCFAF fold1_MD_idx000891 test +nadph C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O MNSKQQTVRLSDGHFIPVLGFGTYAPREVPKSKALEATKIAIDAGFRHIDSAAVYQNEKEVGLAIRSKIADGTVKREDIFYTSKVWCTFNHPERVQVCLEQSLKQLQLEYVDLYLIHFPMALKPEEDLKAKDENEKLLFDVVDICDTWKAMEKCKDAGLAKSIGVSNFNRRQLEKILNKPGLKHRPVCNQVECHPYLNQRKLLDFCKSKDIVLVAYSALGSHRETRCVDKSLPVLLADPVLCAIAKKYNWTPALIALRYQLERGVVVLAKSFTEKRIKENMQVFEFQLTSEDMKVLDGLNKNIRYMSGSRFQGHPDFPFLDEY fold1_WT_idx000893 test +nadph C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 MDSKHQCVKLNDGHFMPVLGFGTYAPPEVPRSKALEVTKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSTFHRPELVRPALENSLKKAQLDYVDLYLIHSPMSLKPGEELSPTDENGKVIFDIVDLCTTWEAMEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNRSKLLDFCKSKDIVLVAYSALGSQRDKRWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTAEDMKAIDGLDRNLHYFNSDSFASHPNYPYSDEY fold1_WT_idx000895 test +nadph OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO MAPLKLNSRNLSQIAAAGGALVKIPTYQRGRAVKEGIVHIGVGGFHRAHLAVYIDQLMQKHGVNDYAICGVGLQPFDSAMRDALASQDHLYTLIERSAKGSFAHVIGSINSYLFAPDNREAVIAKMAHPDTKIVSLTITESGYYYNENTHELQSEHPDIQFDLDPANEKAPRTTFGFLYAGLTRRYQQGLKPFTVMSCDNMQKNGSITRHMLESFARLRNPEVAEWIAEEGAFPNAMVDRITPQTSETDKTALAEKFGIVDSWPVVTEPFTQWVIEDQFSDGRPPFEKVGVQVVKDVHAVEQFEKHKLRLLNGSHSALGYPGQLAGFQYVHEVMANPLFRKFVWQMMQEEVKPLLPEIPGVDIDEYCNTLIERFTNPTIMDQLPRICLNASGKIPQFIMPSIAEAIWETGPFRRLCFVAAAWFHYIKGVDDRGKPFEVVDPMREELQAKARAGGNDPSELLSIKSLFGDDLRNDERFLREITTAMNDIARDGIMKTLPKYIN fold1_WT_idx000901 test +nadph O=C1C(=O)c2ccccc2-c2ccccc21 MATGQKLMRAVRVFEFGGPEVLKLRSDIAVPIPKDHQVLIKVHACGVNPVETYIRSGTASRKPLLPYTPGSDVAGVIEAVGDNASAFKKGDRVFTSSTISGGYAEYALAADHTVYKLPEKLDFKQGAAIGIPYFTAYRALIHSACVKAGESVLVHGASGGVGLAACQIARAYGLKILGTAGTEEGQKIVLQNGAHEVFNHREVNYIDKIKKYVGEKGIDIIIEMLANVNLSKDLSLLSHGGRVIVVGSRGTIEINPRDTMAKESSIIGVTLFSSTKEEFQQYAAALQAGMEIGWLKPVIGSQYPLEKVAEAHENIIHGSGATGKMILLL fold1_MD_idx000903 test +nadph OC1OC[C@@H](O)[C@@H](O)[C@H]1O MSSGRTVTLNTGYKIPQIGYGTWQAAPGEVGAGVFEALKVGYRHLDLAKVYGNQKEVGEGIKKALAEVPGLKREDIFITSKLWNNSHKPEDVEPALDDTLAELGLDYLDLYLIHWPVAFAPGADLFPKSEDGSEVQLNQNVSIVQTWKAMTELPKSKVRSVGVSNFTIEHLDAVIEATGVVPAVNQIERHPRLPNQPLIDYCAKKGIIITAYSAFGNNTKGLPLLVSSDEVKAVADNLSKKQGKTVTPAQVILAWSQIGGHTVIPKSVTKARIAENFQEVELDDEAIAALNKLGEKPQRFNIPYTYKPRWNINLFNTEEEKAAAHTAVIKL fold1_WT_idx000909 test +nadph O=C([O-])C[C@H](O)C(=O)[O-] MGLSTVYSPAGPRLVPAPLGRCRSAQPRRPRRAPLATVRCSVDATKQAQDGVATAVATEAPASRKECFGVFCTTYDLKAEDKTKSWRKLVNVAVSGAAGMISNHLLFKLASGEVFGQDQPIALKLLGSERSFQALEGVAMELEDSLYPLLREVSIGIDPYVVFQDVDWALLIGAKPRGPGMERAALLDINGQIFADQGKALNAVASRNDEVLVVGNPCNTNALICLKNAPNIPAKNFHALTRLDENRAKCQLALKAGVFYDKVSNVTIWGNHSTTQVPDFLNAKIDGRPVKEVIKDTKWLEEEFTLTVQKRGGVLIQKWGRSSAASTAVSIVDAIRSLVTPTPEGDWFSTGVYTTGNPYGIAEDIVFSMPCRSKGDGDYELASDVLMDDFLWERIKKSEAELLAEKKCVAHLTGEGNAFCDLPEDTMLPGEV fold1_WT_idx000916 test +nadph [Mg+2] MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKEAIAEKRASWRKATENGFKVGTYEELIPQADLVINLTPDKQHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG fold1_WT_idx000922 test +nadph CC(=O)C(=O)[O-] MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKEAIAEKRASWRKATENGFKVGTYEELIPQADLVINLTPDKQHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG fold1_WT_idx000925 test +nadph O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1 MLEQPYLDLAKKVLDEGHFKPDQTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV fold1_MD_idx000935 test +nadph O=C(O)C(=O)COP(=O)(O)O MAKVSLEKDKIKFLLVEGVHQKALESLRAAGYTNIEFHKGALDDEQLKESIRDAHFIGLRSRTHLTEDVINAAEKLVAIGCFCIGTNQVDLDAAAKRGIPVFNAPFSNTRSVAELVIGELLLLLRGVPEANAKAHRGVWNKLAAGSFEARGKKLGIIGYGHIGTQLGILAESLGMYVYFYDIENKLPLGNATQVQHLSDLLNMSDVVSLHVPENPSTKNMMGAKEISLMKPGSLLINASRGTVVDIPALCDALASKHLAGAAIDVFPTEPATNSDPFTSPLCEFDNVLLTPHIGGSTQEAQENIGLEVAGKLIKYSDNGSTLSAVNFPEVSLPLHGGRRLMHIHENRPGVLTALNKIFAEQGVNIAAQYLQTSAQMGYVVIDIEADEDVAEKALQAMKAIPGTIRARLLY fold1_WT_idx000938 test +nadph N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21 MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRDLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV fold1_MD_idx000938 test +nadph O=CCCC(=O)O MPLVSLSFASSSSKAMALCSICPRIPLRFRPKPISPFLSKPQICLAYRVYSSLQSTTPSTRDELGTVSIGFLGMGIMGSPMAQNLIKAGCDVTVWNRTKSKCDPLVGLGAKYKSSPEEVTATCDLTFAMLADPESAIDVACGKNGAIFGISSGKGYVDVSTVDVASSILISKQIKDTGALFLEAPVSGSKKPAEDGQLIFLTAGDKPLYEKAAPFLDIMGKSKFYLGEVGNGAAMKLVVNMIMGSMMASFAEGILLSQKVGLDPNVLVEVVSQGAINAPMYSLKGPSMIKSVYPTAFPLKHQQKDMRLALGLAESVSQSTPIAAAANELYKVAKSYGLSDEDFSAVIEALKAAKSREA fold1_WT_idx000953 test +nadph N.N.O=S(=O)(O)O MADADLDKQVNTAGAWPIATGGYYSQHNSPLAQINKSNVKNVKAAWSFSTGVLNGHEGAPLVIGDMMYVHSAFPNNTYALNLNDPGKIVWQHKPKQDASTKAVMCCDVVDRGLAYGAGQIVKKQANGHLLALDAKTGKINWEVEVCDPKVGSTLTQAPFVAKDTVLMGCSGAELGVRGAVNAFDLKTGELKWRAFATGSDDSVRLAKDFNSANPHYGQFGLGTKTWEGDAWKIGGGTNWGWYAYDPKLNLFYYGSGNPAPWNETMRPGDNKWTMTIWGRDLDTGMAKWGYQKTPHDEWDFAGVNQMVLTDQPVNGKMTPLLSHIDRNGILYTLNRENGNLIVAEKVDPAVNVFKKVDLKTGTPVRDPEFATRMDHKGTNICPSAMGFHNQGVDSYDPESRTLYAGLNHICMDWEPFMLPYRAGQFFVGATLAMYPGPNGPTKKEMGQIRAFDLTTGKAKWTKWEKFAAWGGTLYTKGGLVWYATLDGYLKALDNKDGKELWNFKMPSGGIGSPMTYSFKGKQYIGSMYGVGGWPGVGLVFDLTDPSAGLGAVGAFRELQNHTQMGGGLMVFSL fold1_WT_idx000957 test +nadph [Mg+2] MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCNTLYQFYVNDGKLSLQLYQRSADIFLGVPFDIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV fold1_MD_idx000957 test +nadph N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21 MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIHDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV fold1_MD_idx000960 test +4-oxonon-2-enal O=O MFLDTTPFRADEPYDVFIAGSGPIGATFAKLCVDANLRVCMVEIGAADSFTSKPMKGDPNAPRSVQFGPGQVPIPGYHKKNEIEYQKDIDRFVNVIKGALSTCSIPTSNNHIATLDPSVVSNSLDKPFISLGKNPAQNPFVNLGAEAVTRGVGGMSTHWTCATPEFFAPADFNAPHRERPKLSTDAAEDARIWKDLYAQAKEIIGTSTTEFDHSIRHNLVLRKYNDIFQKENVIREFSPLPLACHRLTDPDYVEWHATDRILEELFTDPVKRGRFTLLTNHRCTKLVFKHYRPGEENEVDYALVEDLLPHMQNPGNPASVKKIYARSYVVACGAVATAQVLANSHIPPDDVVIPFPGGEKGSGGGERDATIPTPLMPMLGKYITEQPMTFCQVVLDSSLMEVVRNPPWPGLDWWKEKVARHVEAFPNDPIPIPFRDPEPQVTIKFTEEHPWHVQIHRDAFSYGAVAENMDTRVIVDYRFFGYTEPQEANELVFQQHYRDAYDMPQPTFKFTMSQDDRARARRMMDDMCNIALKIGGYLPGSEPQFMTPGLALHLAGTTRCGLDTQKTVGNTHCKVHNFNNLYVGGNGVIETGFAANPTLTSICYAIRASNDIIAKFGRHRG fold1_WT_idx000963 test +4-oxonon-2-enal OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O MFLDTTPFRADEPYDVFIAGSGPIGATFAKLCVDANLRVCMVEIGAADSFTSKPMKGDPNAPRSVQFGPGQVPIPGYHKKNEIEYQKDIDRFVNVIKGALSTCSIPTSNNHIATLDPSVVSNSLDKPFISLGKNPAQNPFVNLGAEAVTRGVGGMSTHWTCATPEFFAPADFNAPHRERPKLSTDAAEDARIWKDLYAQAKEIIGTSTTEFDHSIRHNLVLRKYNDIFQKENVIREFSPLPLACHRLTDPDYVEWHATDRILEELFTDPVKRGRFTLLTNHRCTKLVFKHYRPGEENEVDYALVEDLLPHMQNPGNPASVKKIYARSYVVACGAVATAQVLANSHIPPDDVVIPFPGGEKGSGGGERDATIPTPLMPMLGKYITEQPMTFCQVVLDSSLMEVVRNPPWPGLDWWKEKVARHVEAFPNDPIPIPFRDPEPQVTIKFTEEHPWHVQIHRDAFSYGAVAENMDTRVIVDYRFFGYTEPQEANELVFQQHYRDAYDMPQPTFKFTMSQDDRARARRMMDDMCNIALKIGGYLPGSEPQFMTPGLALHLAGTTRCGLDTQKTVGNTHCKVHNFNNLYVGGNGVIETGFAANPTLTSICYAIRASNDIIAKFGRHRG fold1_WT_idx000964 test +menadione OCC1(O)OC[C@H](O)[C@@H](O)[C@@H]1O MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ fold1_WT_idx000966 test +menadione C=CCc1ccc(O)c(OC)c1 MSKTQEFRPLTLPPKLSLSDFNEFIQDIIRIVGSENVEVISSKDQIVDGSYMKPTHTHDPHHVMDQDYFLASAIVAPRNVADVQSIVGLANKFSFPLWPISIGRNSGYGGAAPRVSGSVVLDMGKNMNRVLEVNVEGAYCVVEPGVTYHDLHNYLEANNLRDKLWLDVPDLGGGSVLGNAVERGVGYTPYGDHWMMHSGMEVVLANGELLRTGMGALPDPKRPETMGLKPEDQPWSKIAHLFPYGFGPYIDGLFSQSNMGIVTKIGIWLMPNPRGYQSYLITLPKDGDLKQAVDIIRPLRLGMALQNVPTIRHILLDAAVLGDKRSYSSRTEPLSDEELDKIAKQLNLGRWNFYGALYGPEPIRRVLWETIKDAFSAIPGVKFYFPEDTPENSVLRVRDKTMQGIPTYDELKWIDWLPNGAHLFFSPIAKVSGEDAMMQYAVTKKRCQEAGLDFIGTFTVGMREMHHIVCIVFNKKDLIQKRKVQWLMRTLIDDCAANGWGEYRTHLAFMDQIMETYNWNNSSFLRFNEVLKNAVDPNGIIAPGKSGVWPSQYSHVTWKL fold1_WT_idx000983 test +menadione N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21 MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAM fold1_MD_idx000990 test +menadione OCc1cccc(F)c1 MSFGALRQLLLIACLALPSLAATNLPTADFDYVVVGAGNAGNVVAARLTEDPDVSVLVLEAGVSDENVLGAEAPLLAPGLVPNSIFDWNYTTTAQAGYNGRSIAYPRGRMLGGSSSVHYMVMMRGSTEDFDRYAAVTGDEGWNWDNIQQFVRKNEMVVPPADNHNTSGEFIPAVHGTNGSVSISLPGFPTPLDDRVLATTQEQSEEFFFNPDMGTGHPLGISWSIASVGNGQRSSSSTAYLRPAQSRPNLSVLINAQVTKLVNSGTTNGLPAFRCVEYAEQEGAPTTTVCAKKEVVLSAGSVGTPILLQLSGIGDENDLSSVGIDTIVNNPSVGRNLSDHLLLPAAFFVNSNQTFDNIFRDSSEFNVDLDQWTNTRTGPLTALIANHLAWLRLPSNSSIFQTFPDPAAGPNSAHWETIFSNQWFHPAIPRPDTGSFMSVTNALISPVARGDIKLATSNPFDKPLINPQYLSTEFDIFTMIQAVKSNLRFLSGQAWADFVIRPFDPRLRDPTDDAAIESYIRDNANTIFHPVGTASMSPRGASWGVVDPDLKVKGVDGLRIVDGSILPFAPNAHTQGPIYLVGKQGADLIKADQ fold1_WT_idx000990 test +menadione N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21 MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAW fold1_MD_idx000995 test +menadione N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2 MLKREMNIADYDAELWQAMEQEKVRQEEHIELIASENYTSPRVMQAQGSQLTNKFAEGYPGKRYYGGCEYVDIVEQLAIDRAKELFGADYANVQPHSGSQANFAVYTALLEPGDTVLGMNLAHGGHLTHGSPVNFSGKLYNIVPYGIDATGHIDYADLEKQAKEHKPKMIIGGFSAYSGVVDWAKMREIADSIGAYLFVDMAHVAGLVAAGVYPNPVPHAHVVTTTTHKTLAGPRGGLILAKGGSEELYKKLNSAVFPGGQGGPLMHVIAGKAVALKEAMEPEFKTYQQQVAKNAKAMVEVFLERGYKVVSGGTDNHLFLVDLVDKNLTGKEADAALGRANITVNKNSVPNDPKSPFVTSGIRVGTPAITRRGFKEAEAKELAGWMCDVLDSINDEAVIERIKGKVLDICARYPVYA fold1_MD_idx001003 test +menadione O=O MSQNLFNVEDYRKLRQKRLPKMVYDYLEGGAEDEYGVKHNRDVFQQWRFKPKRLVDVSRRSLQAEVLGKRQSMPLLIGPTGLNGALWPKGDLALARAATKAGIPFVLSTASNMSIEDLARQCDGDLWFQLYVIHREIAQGMVLKALHTGYTTLVLTTDVAVNGYRERDLHNRFKIPMSYSAKVVLDGCLHPRWSLDFVRHGMPQLANFVSSQTSSLEMQAALMSRQMDASFNWEALRWLRDLWPHKLLVKGLLSAEDADRCIAEGADGVILSNHGGRQLDCAISPMEVLAQSVAKTGKPVLIDSGFRRGSDIVKALALGAEAVLLGRATLYGLAARGETGVDEVLTLLKADIDRTLAQIGCPDITSLSPDYLQNEGVTNTAPVDHLIGKGTHA fold1_WT_idx001003 test +4-benzoylpyridine O=C(O)CCC(=O)C(=O)O MTVNPITHYIGSFIDEFALSGITDAVVCPGSRSTPLAVLCAAHPDISVHVQIDERSAGFFALGLAKAKQRPVLLICTSGTAAANFYPAVVEAHYSRVPIIVLTADRPHELREVGAPQAINQHFLFGNFVKFFTDSALPEESPQMLRYIRTLASRAAGEAQKRPMGPVHVNVPLREPLMPDLSDEPFGRMRTGRHVSVKTGTQSVDRESLSDVAEMLAEAEKGMIVCGELHSDADKENIIALSKALQYPILADPLSNLRNGVHDKSTVIDAYDSFLKDDELKRKLRPDVVIRFGPMPVSKPVFLWLKDDPTIQQIVIDEDGGWRDPTQASAHMIHCNASVFAEEIMAGLTAATRSSEWLEKWQFVNGRFREHLQTISSEDVSFEGNLYRILQHLVPENSSLFVGNSMPIADVDTFFEKQDRPFRIYSNRGANGIDGVVSSAMGVCEGTKAPVTLVIGDLSFYHDLNGLLAAKKLGIPLTVILVNNDGGGIFSFLPQASEKTHFEDLFGTPTGLDFKHAAALYGGTYSCPASWDEFKTAYAPQADKPGLHLIEIKTDRQSRVQLHRDMLNEAVREVKKQWEL fold1_MD_idx001015 test +p-nitrobenzaldehyde COc1cccc(OC)c1O MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDPHK fold1_WT_idx001020 test +p-nitrobenzaldehyde O=C(O)CCC(=O)C(=O)O MTVNPITHYIGSFIDEFALSGITDAVVCPGSRSTPLAVLCAAHPDISVHVQIDERSAGFFALGLAKAKQRPVLLICTSGTAAANFYPAVVEAHYSRVPIIVLTADRPHELREVGAPQAINQHFLFGNFVKFFTDSALPEESPQMLRYIRTLASRAAGEAQKRPMGPVHVNVPLREPLMPDLSDEPFGRMRTGRHVSVKTGTQSVDRESLSDVAEMLAEAEKGMIVCGELHSDADKENIIALSKALQYPILADPLSNLRNGVHDKSTVIDAYDSFLKDDELKRKLRPDVVIRFGPMPVSKPVFLWLKDDPTIQQIVIDEDGGWRDPTQASAHMIHCNASVFAEEIMAGLTAATRSSEWLEKWQFVNGRFREHLQTISSEDVSFEGNLYRILQHLVPENSSLFVGNSMPIRDVDTFFEKQDRPFRIYSNRGANGIDGVVSSAMGVCEGTKAPVTLVIGDLSFYHDLNGLLAAKKLGIPLTVILVNNDGGGIFSFAPQASEKTHFEDLFGTPTGLDFKHAAALYGGTYSCPASWDEFKTAYAPQADKPGLHLIEIKTDRQSRVQLHRDMLNEAVREVKKQWEL fold1_MD_idx001020 test +menadione N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1O MLNNAMSVVILAAGKGTRMYSDLPAVLHTLAGKAMVQHVIDAANELGAAHVHLVYGHGGDLLKQALKDDNLNWVLQAEQLGTGHAMQQAAPFFADDEDILMLYGDVPLISVETLQRLRDAKPQGGIGLLTVKLDDPTGYGRITRENGKVTGIVEHKDATDEQRQIQEINTGILIANGADMKRWLAKLTNNNAQGEYYITDIIALAYQEGREIVAVHPQRLSEVEGVNNRLQLSRLERVYQSEQAEKLLLAGVMLRDPARFDLRGTLTHGRDVEIDTNVIIEGNVTLGHRVKIGTGCVIKNSVIGDDCEISPYTVVEDANLAAACTIGPFARLRPGAELLEGAHVGNFVEMKKARLGKGSKAGHLTYLGDAEIGDNVNIGAGTITCNYDGANKFKTIIGDDVFVGSDTQLVAPVTVGKGATIAAGTTVTRNVGENALAISRVPQTQKEGWRRPVKKK fold1_MD_idx001024 test +menadione COc1cccc(OC)c1O MDRRGFNRRVLLGGAAAATSLSIAPEVAGAAPAAKGITARTAPAGGEVRHLKMYAEKLADGQMGYGFEKGKASVPGPLIEVNEGDTLHIEFTNTMDVRASLHVHGLDYEISSDGTAMNKSDVEPGGTRTYTWRTHKPGRRDDGTWRPGSAGYWHYHDHVVGTEHGTGGIRNGLYGPVIVRRKGDVLPDATHTIVFNDMTINNRKPHTGPDFEATVGDRVEIVMITHGEYYHTFHMHGHRWADNRTGILTGPDDPSRVIDNKITGPADSFGFQIIAGEGVGAGAWMYHCHVQSHSDMGMVGLFLVKKPDGTIPGYEPHEHGGATAKSGESGEPTGGAAAHEHEH fold1_WT_idx001034 test +menadiol CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MGLRTAKKRGLGGGGKWKREEGGGTRGRREVRPACFLQSGGRGDPGDVGGPAGNPGCSPHPRAATRPPPLPAHTPAHTPEWCGAASAEAAEPRRAGPHLCIPAPGLTKTPILEKVPRKMAAKTPSSEESGLPKLPVPPLQQTLATYLQCMRHLVSEEQFRKSQAIVQQFGAPGGLGETLQQKLLERQEKTANWVSEYWLNDMYLNNRLAPPVNSSPAVIFARQHFPGTDDQLRFAASLISGVLSYKALLDSHSIPTDCAKGQLSGQPLCMKQYYGLFSSYRLPGHTQDTLVAQNSSIMPEPEHVIVACCNQFFVLDVVINFRRLSEGDLFTQLRKIVKMASNEDERLPPIGLLTSDGRSEWAEARTVLVKDSTNRDSLDMIERCICLVCLDAPGGVELSDTHRALQLLHGGGYSKNGANRWYDKSLQFVVGRDGTCGVVCEHSPFDGIVLVQCTEHLLKHVTQSSRKLIRADSVSELPAPRRLRWKCSPEIQGHLASSAEKLQRIVKNLDFIVYKFDNYGKTFIKKQKCSPDAFIQVALQLAFYRLHRRLVPTYESASIRRFQEGRVDNIRSATPEALAFVRAVTDHKAAVPASEKLLLLKDAIRAQTAYTVMAITGMAIDNHLLALRELARAMCKELPEMFMDETYLMSNRFVLSTSQVPTTTEMFCCYGPVVPNGYGACYNPQPETILFCISSFHSCKETSSSKFAKAVEESLIDMRDLCSLLPPTESKPLATKEKATRPSQGHQP fold1_MD_idx001044 test +menadiol CC(=O)OP(=O)(O)O MVTFLEKISERAKKLNKTIALPETEDIRTLQAAAKILERGIADIVLVGNEADIKALAGDLDLSKAKIVDPKTYEKKDEYINAFYELRKHKGITLENAAEIMSDYVYFAVMMAKLGEVDGVVSGAAHSSSDTLRPAVQIVKTAKGAALASAFFIISVPDCEYGSDGTFLFADSGMVEMPSVEDVANIAVISAKTFELLVQDVPKVAMLSYSTKGSAKSKLTEATIASTKLAQELAPDIAIDGELQVDAAIVPKVAASKAPGSPVAGKANVFIFPDLNCGNIAYKIAQRLAKAEAYGPITQGLAKPINDLSRGASDEDIVGAVAITCVQAAAQDK fold1_MD_idx001049 test +daunorubicin CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MGALDRRGFNRRVLLGGAAVATSLSLAPEARSDAGPAQAAPGGEVRRIKLYAERLADGQMGYGLEKGRATIPGPLIELNEGDTLHIEFENTMDVRASLHVHGLDYEVSSDGTTLNKSDVEPGGTRTYTWRTHAPGRRSDGTWRAGSAGYWHYHDHVVGTEHGTGGIRKGLYGPVIVRRKGDVLPDATHTIVFNDMLINNRPAHSGPNFEATVGDRVEFVMITHGEYYHTFHMHGHRWADNRTGMLTGPDDPSQVVDNKIVGPADSFGFQVIAGEGVGAGAWMYHCHVQSHSDMGMVGLFLVKKTDGTIPGYEPHEHSGQRAEHHH fold1_WT_idx001050 test +daunorubicin CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS MVTFLEKISERAKKLNKTIALPETEDIRTLQAAAKILERGIADIVLVGNEADIKALAGDLDLSKAKIVDPKTYEKKDEYINAFYELRKHKGITLENAAEIMSDYVYFAVMMAKLGEVDGVVSGAAHSSSDTLRPAVQIVKTAKGAALASAFFIISVPDCEYGSDGTFLFADSGMVEMPSVEDVANIAVISAKTFELLVQDVPKVAMLSYSTKGSAKSKLTEATIASTKLAQELAPDIAIDGELQVDAAIVPKVAASKAPGSPVAGKANVFIFPDLNCGNIAYKIAQRLAKAEAYGPITQGLAKPINDLSQGCSDEDIVGAVAITCVQAAAQDK fold1_MD_idx001055 test +4-benzoylpyridine COc1ccccc1O MFPGARILATLTLALHLLHGAHAAIGPAGNMYIVNEDVSPDGFARSAVVARSVPATDPTPATASIPGVLVQGNKGDNFQLNVVNQLSDTTMLKTTSIHWHGFFQAGSSWADGPAFVTQCPVASGDSFLYNFNVPDQAGTFWYHSHLSTQYCDGLRGPFVVYDPSDPHLSLYDIDNADTVITLEDWYHIVAPQNAAIPTPDSTLINGKGRYAGGPTSPLAIINVESNKRYRFRLVSMSCDPNFTFSIDGHSLLVIEADAVNIVPITVDSIQIFAGQRYSFVLTANQAVDNYWIRANPNLGSTGFVGGINSAILRYAGATEDDPTTTSSTSTPLLETNLVPLENPGAPGPPVPGGADININLAMAFDFTTFELTINGVPFLPPTAPVLLQILSGASTAASLLPSGSIYELEANKVVEISMPALAVGGPHPFHLHGHTFDVIRSAGSTTYNFDTPARRDVVNTGTGANDNVTIRFVTDNPGPWFLHCHIDWHLEIGLAVVFAEDVTSISAPPAAWDDLCPIYNALSDNDKGGIVPS fold1_WT_idx001064 test +nadph CC(N)Cc1c[nH]c2ccccc12 MSTPSVHCLKPSPLHLPSGIPGSPGRQRRHTLPANEFRCLTPEDAAGVFEIEREAFISVSGNCPLNLDEVQHFLTLCPELSLGWFVEGRLVAFIIGSLWDEERLTQESLALHRPRGHSAHLHALAVHRSFRQQGKGSVLLWRYLHHVGAQPAVRRAVLMCEDALVPFFQRFGFHPAGPCAIVVGSLTFTEMHCSLRGHAALRRNSDR fold1_MD_idx001070 test +nadp+ OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O MATDRLTRVHELRERLDETLSANRNEILALLSRIEGKGKGILQHHQVIAEFEEIPEESRQKLTDGAFGEVLRSTQEAIVLPPWVALAVRPRPGVWEYLRVNVHALVVEVLQPAEYLRFKEELVDGSSNGNFVLELDFEPFTASFPRPTLNKSIGNGVQFLNRHLSAKLFHDKESLHPLLEFLRLHSVKGKTLMLNDRIQNPDALQHVLRKAEEYLGTVPPETPYSAFEHKFQEIGLERGWGDNAERVLESIQLLLDLLEAPDPCTLETFLGRIPMVFNVVILSPHGYFAQDNVLGYPDTGGQVVYILDQVRALENEMLHRIKQQGLDIVPRILIITRLLPDAVGTTCGQRLEKVFGTEHSHILRVPFRTENGIVRKWISRFEVWPYLETYTEDVAHELAKELQGKPDLIVGNYSDGNIVASLLAHKLGVTQCTIAHALEKTKYPESDIYWKKLEERYHFSCQFTADLFAMNHTDFIITSTFQEIAGSKDTVGQYESHTAFTLPGLYRVVHGIDVFDPKFNIVSPGADQTIYFPHTETSRRLTSFHTEIEELLYSSVENEEHICVLKDRSKPIIFTMARLDRVKNITGLVEWYGKNAKLRELVNLVVVAGDRRKESKDLEEKAEMKKMYSLIETYKLNGQFRWISSQMNRVRNGELYRVIADTKGAFVQPAVYEAFGLTVVEAMTCGLPTFATCNGGPAEIIVHGKSGFHIDPYHGDRAADLLVEFFEKVKVDPSHWDKISQAGLQRIEEKYTWQIYSQRLLTLTGVYGFWKHVSNLDRRESRRYLEMFYALKYRKLAESVPLAVE fold1_MD_idx001075 test +sinapoyl aldehyde O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MKDTIVLYPNLGRGHLVSMVELGKLILTHHPSLSITILILTPPTTPSTTTTTLACDSNAQYIATVTATTPSITFHRVPLAALPFNTPFLPPHLLSLELTRHSTQNIAVALQTLAKASNLKAIVIAFMNFNDPKALTENLNNNVPTYFYYTSGASTLALLLYYPTIHPTLIEKKDTDQPLQIQIPGLSTITADDFPNECKDPLSYACQVFLQIAETMMGGAGIIVNTFEAIEEEAIRALSEDATVPPPLFCVGPVISAPYGEEDKGCLSWLNLQPSQSVVLLCFGSMGRFSRAQLKEIAIGLEKSEQRFLWVVRTELGGADDSAEELSLDELLPEGFLERTKEKGMVVRDWAPQAAILSHDSVGGFVTHCGWNSVLEAVCEGVPMVAWPLYAEQKMNRMVMVKEMKVALAVNENKDGFVSSTELGDRVRELMESDKGKEIRQRIFKMKMSAAEAMAEGGTSRASLDKLAKLWKQS fold1_MD_idx001079 test +coniferaldehyde COc1ccccc1O MNTDRRTLLKLTAGLLLSPLARGQASFPEPPVLKSREGLLEVRLKAAPTPVTVAGREARLWTYGGSFPGPTLRVRPGDTVRLELENLLPESTNLHWHGLPISPKVDDPFLEIPPRETWSYVFTVPQDLAGTFWYHPHLHGRVAPQLFAGLAGAIVVESPVDGIPELREAEEHLLVLKDLELASGRPAAHTPMDWINGKEGNLLLVNGASRPTLRASKATLRLRLLNASNARYYRLQLEGHPLYLIASDGGFLEEPYEVPELLLAPGERAEVLVRFQKEGAFRLLALPYDRGVHMMGGMEHMGHGGMAMGTSQRPQTLLTLVAPPRPKPLPLPKALAKLPALSPNQARVTRRITFTEDMMAGRFFINGKTFDHRRVDFRGRVGDLEVWELENQGDMDHPFHLHTHPFQVLSVNGKAFPYRALKDVVNLKAKEVVRLLVPLKDLPGKTVFHCHIVEHEDRGMMGVLEVG fold1_WT_idx001086 test +nadph COc1ccccc1O MAKFQSLLTFITLSLVASVYASIGPVADLTISNGAVSPDGFSRQAILVNDVFPSPLITGNKGDRFQLNVIDNMTNHTMLKSTSIHWHGFFQHGTNWADGPAFVNQCPISTGHAFLYDFQVPDQAGTFWYHSHLSTQYCDGLRGPIVVYDPQDPHKSLYDVDDDSTVITLADWYHLAAKVGPAVPTADATLINGLGRSISTLNADLAVITVTKGKRYRFRLVSLSCDPNHTFSIDGHSLTVIEADSVNLKPQTVDSIQIFAAQRYSFVLNADQDVDNYWIRALPNSGTRNFDGGVNSAILRYDGAAPVEPTTTQTPSTQPLVESALTTLEGTAAPGNPTPGGVDLALNMAFGFAGGRFTINGASFTPPTVPVLLQILSGAQSAQDLLPSGSVYSLPANADIEISLPATSAAPGFPHPFHLHGHTFAVVRSAGSSTYNYANPVYRDVVSTGSPGDNVTIRFRTDNPGPWFLHCHIDFHLEAGFAVVMAEDIPDVAATNPVPQAWSDLCPTYDALSPDDQ fold1_WT_idx001092 test +nadph COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O MQRRDFLKLTAAVGMASALPLWSRAVFAASRPALPIPSLLAADARNRIALRIQAGKTRFGALNATTWGYNGSLLGPALQLTQGKTVTVDITNQLAEETTLHRHGLEVPGEVDGGPQGVIAPGATRTVSFTPTQRAATCWFHPHQHGSTGRQVAMGLAGLVLIEDEESGRLLLPKQWGIDDVPVIVQDKKFTAAGEIDYQLDVMSAAVGWFGDTLLTNGALYPEHAAPRGWLRLRLLNGCNARSLNFATSDKRPLYVVASDGGLLAEPVKVDELPVLMGERFEVLVDTSDGKPFDLVTLPVSQMGMAVAPFDKPQPVLRVQPLVIPASGKLLDTLAALPALPSLTGLTQRQLQLSMDPMLDRMGLQALMEKYGDQAMAGMDHGMMGHGDMSDMGNMHHGDMSMNHGSGMEHGMSSGKGFDFHNANRINGKAFDMNEPMFAAARGQYERWVISGKGDMMLHPFHIHGTQFRILSENGKPPAAHRRGWKDTVRVEGDVSEVLVKFDHPAPKEFAYMAHCHLLEHEDTGMMLGFTV fold1_WT_idx001096 test +nadph OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O MENGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYGEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMYEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGMSTVPEVIVARHCGLRVFGFSLITNAVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLPDKAS fold1_MD_idx001101 test +d-glucuronate [Cu+2] MTGITRRRLLSLGAGAAFLTAIRPFDSIAQDAHMGHGAASSATATAGRPLPLPPLIEPDASGVVKLKVQTGRHSFEEGSEAASAGINGAYLGPLVRLKNGETVTLSVENGMDEETTLHWHGLFVPSVLDGGPHNLIEAGAEWKPKVTVNQPASFNWFHPHLHGNTARQAHMGIAGLMVVTDGKDAERGLPEDYGVDDIPLVLQDRRVIEGDKVYQPDIMDLMHGFRGDKLIVNGVVSPEARVPVSIVRLRILNGANARNFHVRLSDNRPLLVIASDGGFIGKPEAVERLTISPGERYEVLVDFSKGEAADLLTYGDDSGGDDLHLMRFVVDSTLRGKITAVPDRLDGPDAADEKLSVKRRSFFFDERMAENMKLMMAKPPVDPHAGHNMGNMDMSSMSGAMDHDMHGARTSADAGPALEALTSGVEMAIAGKPFDMDRIDVEAKLGSWEIWDLTTKEMPHPFHIHGASFRILSLNGKAPPAHQSGWKDTALINGKAEILVHFDREGAKSHPFMFHCHVLEHEDVGMMAQFVTV fold1_WT_idx001104 test +glyceraldehyde OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O MENGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYGEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMYEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGASTVPEVIVARHCGLRVFGFSLITNKVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLPDKAS fold1_MD_idx001111 test +glyceraldehyde COc1cccc(OC)c1O MPDIFQQEARGWLRCGAPPFAGAVAGLTTKHGGESKGPFASLNMGLHVGDDRTDVVNNRRRLAEWLAFPLERWVCCEQVHGADIQKVTKSDRGNGAQDFATAVLGVDGLYTDEAGVLLALCFADCVPIYFVAPSAGLVGLAHAGWRGTAGGIAGHMVRLWQTREHIAPSDIYVAIGPAIGPCCYTVDDRVVDSLRPTLPPESPLPWRETSPGQYALDLKEANRLQLLAAGVPNSHIYVSERCTSCEEALFFSHRRDRGTTGRMLAFIGRREEWT fold1_WT_idx001114 test +nadph CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MPDIFQQEARGWLRCGAPPFAGAVAGLTTKHGGESKGPFASLNMGLHVGDDRTVVVANRGRLAQWLSFPLERWVCCEQVHGADIRKVTKNERGNGAQDFATAVPGVDGLYTDEAEVLLALCFADCVPIYFVAPSAGLVGLAHAGWRGTAGGIAGHMVRLWQTREHIAPSDIYVAIGPAIGPCCYTVDDRVVDSLRPTLPPESPLPWRETSPGQYALDLKEANRLQLIAAGVPNSHIYVSERCTSCEEALFFSHRRDRGTTGRMLAFIGRREETA fold1_WT_idx001124 test +nadph COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O MDRRKFIKTSLFSALGFSVGGLSLLSCGGGGTTGSSSGQGSGTLSKQSLNIPGYFLFPDGQRVSITAKWTTLEVIPGKSTDMLVYEIDNEYNPVIFLRKGQTFSADFVNNSGEDSIIHWHGFRAPWKSDGHPYYAVKDGETYSYPDFTIIDRSGTYFYHPHPHGRTGYQVYYGLAGMIIIEDEDEDNLKQALDLEYGVIDIPLIIQDKTFDSSGQLVYNPMGHMGFWGDTILVNLTPNPYMDVERKIYRFRILNGSNARPYRLALLRGNQRMRFWVIGVEGGLLDTPKEVNEILVAPGERIDILVDFRDASVNDVIKLYNFPHNLIGMGMIGMRMGMGMERGMGMGNGMNMDMGMADNSEFEVMEFRVTKDSAYDKSIPQRLSEVTPINTDGAQVQRITLGMRRMVFTINGETWEDGYANPQDINNPKVLFEQNNGDVVIIEYVNNTGMYHPMHIHGFQFQVLERSLGPLRATDLGWKDTVIVAPMETVRIAVDMSHPYNEHQIYLLHCHILEHHDEGMMVNYRVNA fold1_WT_idx001127 test +nadph O=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O MKPYQRQFIEFALNKQVLKFGEFTLKSGRKSPYFFNAGLFNTGRDLALLGRFYAEALVDSGIEFDLLFGPAYKGIPIATTTAVALAEHHDKDLPYCFNRKEAQDHGEGGSLVGSALQGRVMLVDDVITAGTAIRESMEIIQAHGATLAGVLISLDRQERGRGEISAIQEVERDYGCKVISIITLKDLIAYLEEKPDMAEHLAAVRAYREEFGV fold1_MD_idx001130 test +nadph Nc1c(N=Nc2ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc2)c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3)c([O-])c12.[Na+].[Na+].[Na+].[Na+] MNLEKFVDELPIPEVAEPVKKNPRQTYYEIAMEEVFLKVHSDLPPTKLWTYNGGLPGPTIKANRNEKVKVKWMNKLPLKHFLPVDHTIHAGHHDEPEVKTVVHLHGGVTPASSDGYPEAWFSRDFEATGPFFEREVYEYPNHQQACTLWYHDHAMALTRLNVYAGLAGFYLISDAFEKSLELPKDEYDIPLMIMDRTFQEDGALFYPSRPNNTPEDSDLPDPSIVPFFCGETILVNGKVWPYLEVEPRKYRFRILNASNTRTYELHLDNDATILQIGSDGGFLPRPVHHQSFSIAPAERFDVIIDFSAYENQTIVLKNKAGCGQEVNPETDANIMQFKVTRPLKGRAAKTLRPIFKPLPPLRPSRADNERTLTLTGTQDKYGRPILLLDNQFWNDPVTENPRLGSVEVWNIVNPTRGTHPIHLHLVQFRVIDRRPFDTDIYQSTGEIVYTGPNEAPPLHEQGYKDTIQAHAGEVIRIIARFVPYSGRYVWHCHILEHEDYDMMRPMDIIQ fold1_WT_idx001133 test +dihydroxyacetone O=P([O-])([O-])OP(=O)([O-])[O-] MKPYQRQFIEFALNKQVLQFGEFTLKSGRKSPYFFNAGLFNTGRDLALLGRFYAEALVDSGIEFDLLFGPAYKGIPIATTTAVALAEHHDKDLPYCFNRKEAKDHGEGGSLVGSALQGRVMLVDDVITAGTAIRESMEIIQAHGATLAGVLISLDRQERGRGEISAIQEVERDYGCKVISIITLKDLIAYLEEKPDMAEHLAAVRAYREEFGV fold1_MD_idx001143 test +d-lactaldehyde [Cu+2] MKLNRRDFVRLAAMSVFAQPVLAALPSVEEARRFRLELRPEQRNWIPQSEMPVDLWGLSDSQLTLRQGEPVEIEVVNQLPEPTTLHWHGLRIENAMDGVSGLTQEPIPPGGTFTYRFTPEDAGTFWAHSHHKTYEQLARGLYLPVVVEEKIASDTDQDILMVIDDWRVNNEGQLDSESLGSLHEWAHGGRLGNFLTINKEVQPSFTVKAGSRVRLRLLNTANARIFAVDLPEVPAWILAKDGQPLANLMQVTETVVMAPAERYDLILDIPRDAEGQLSVTMPTDRAPIEMAYLQVEGLHESERVQSPDPLPANPIEEISPDQIPDHKLVLDMTGGAMGSMTQAVYNGQQMSMQELIQHRQIWAFNGVANRPLDPLLEARSGELVEIEIINNTGWAHGMHLHGHHFKADLARYNPDLWHDTLLMDSGESSRIRFIAGKPGSWLLHCHMIEHQAAGMVSWIKVIG fold1_WT_idx001144 test +p-nitrobenzaldehyde N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MKVIVLGSSHGGYEAVEELLNLHPDAEIQWYEKGDFISFLSCGMQLYLEGKVKDVNSVRYMTGEKMESRGVNVFSNTEITAIQPKEHQVTVKDLVSGEERVENYDKLIISPGAVPFELDIPGKDLDNIYLMRGRQWAIKLKQKTVDPEVNNVVVIGSGYIGIEAAEAFAKAGKKVTVIDILDRPLGVYLDKEFTDVLTEEMEANNITIATGETVERYEGDGRVQKIVTDKNAYDADLVVVAVGVRPNTAWLKGTLELHPNGLIKTDEYMRTSEPDVFAVGDATLIKYNPADTEVNIALATNARKQGRFAVKNLEEPVKPFPGVQGSSGLAVFDYKFASTGINEVMAQKLGKETKAVTVVEDYLMDFNPDKQKAWFKLVYDPETTQILGAQLMSKADLTANINAISLAIQAKMTIEDLAYADFFFQPAFDKPWNIINTAALEAVKQER fold1_WT_idx001152 test +p-nitrobenzaldehyde CC1=CC(=O)c2c(O)cccc2C1=O MKVIVLGSSHGGYEAVEELLNLHPDAEIQWYEKGDFISFLSCGMQLYLEGKVKDVNSVRYMTGEKMESRGVNVFSNTEITAIQPKEHQVTVKDLVSGEERVENYDKLIISPGAVPFELDIPGKDLDNIYLMRGRQWAIKLKQKTVDPEVNNVVVIGSGYIGIEAAEAFAKAGKKVTVIDILDRPLGVYLDKEFTDVLTEEMEANNITIATGETVERYEGDGRVQKIVTDKNAYDADLVVVAVGVRPNTAWLKGTLELHPNGLIKTDEYMRTSEPDVFAVGDATLIKYNPADTEVNIALATNARKQGRFAVKNLEEPVKPFPGVQGSSGLAVFDYKFASTGINEVMAQKLGKETKAVTVVEDYLMDFNPDKQKAWFKLVYDPETTQILGAQLMSKADLTANINAISLAIQAKMTIEDLAYADFFFQPAFDKPWNIINTAALEAVKQER fold1_WT_idx001153 test +p-nitrobenzaldehyde O=C1C(Cl)=C(Cl)C(=O)c2ccccc21 MKVIVLGSSHGGYEAVEELLNLHPDAEIQWYEKGDFISFLSCGMQLYLEGKVKDVNSVRYMTGEKMESRGVNVFSNTEITAIQPKEHQVTVKDLVSGEERVENYDKLIISPGAVPFELDIPGKDLDNIYLMRGRQWAIKLKQKTVDPEVNNVVVIGSGYIGIEAAEAFAKAGKKVTVIDILDRPLGVYLDKEFTDVLTEEMEANNITIATGETVERYEGDGRVQKIVTDKNAYDADLVVVAVGVRPNTAWLKGTLELHPNGLIKTDEYMRTSEPDVFAVGDATLIKYNPADTEVNIALATNARKQGRFAVKNLEEPVKPFPGVQGSSGLAVFDYKFASTGINEVMAQKLGKETKAVTVVEDYLMDFNPDKQKAWFKLVYDPETTQILGAQLMSKADLTANINAISLAIQAKMTIEDLAYADFFFQPAFDKPWNIINTAALEAVKQER fold1_WT_idx001156 test +16-ketoestrone OO MSFKTLSALALALGAAVQFASAAVPLVQKRATCDDGRTTANAACCILFPILDDIQENLFDGAQCGEEVHESLRLTFHDAIGFSPTLGGGGADGSIIAFDTIETNFPANAGIDEIVSAQKPFVAKHNISAGDFIQFAGAVGVSNCPGGVRIPFFLGRPDAVAASPDHLVPEPFDSVDSILARMGDAGFSPVEVVWLLASHSIAAADKVDPSIPGTPFDSTPGVFDSQFFIETQLKGRLFPGTADNKGEAQSPLQGEIRLQSDHLLARDPQTACEWQSMVNNQPKIQNRFAATMSKMALLGQDKTKLIDCSDVIPTPPALVGAAHLPAGFSLSDVEQACAATPFPALTADPGPVTSVPPVPGS fold1_WT_idx001165 test +1-butanol OO MNPSLNAFRPGRLLVAASLTASLLSLSVQAATLTRDNGAPVGDNQNSQTAGPNGSVLLQDVQLLQKLQRFDRERIPERVVHARGTGAHGEFVASADISDLSMAKVFRKGEKTPVFVRFSAVVHGNHSPETLRDPRGFATKFYTADGNWDLVGNNFPTFFIRDAIKFPDMVHAFKPDPRSNLDDDSRRFDFFSHVPEATRTLTLLYSNEGTPASYREMDGNSVHAYKLVNARGEVHYVKFHWKSLQGQKNLDPKQVAEVQGRDYSHMTNDLVSAIRKGDFPKWDLYIQVLKPEDLAKFDFDPLDATKIWPGIPERKIGQMVLNRNVDNFFQETEQVAMAPSNLVPGIEPSEDRLLQGRLFAYADTQMYRVGANGLGLPVNRPRSEVNTVNQDGALNAGHSTSGVNYQPSRLDPREEQASARYVRTPLSGTTQQAKIQREQNFKQTGELFRSYGKKDQADLIASLGGALAITDDESKYIMLSYFYKADSDYGTGLAKVAGADLQRVRQLAAKLQD fold1_WT_idx001179 test +nad+ OO MKTQTKVMGGHVLLTVFTLCMLCSAVRAQLSPDIYAKSCPNLLQIVRDQVKIALKAEIRMAASLIRLHFHDCFVNGCDASVLLDGTNSEKLAIPNVNSVRGFEVIDTIKAAVENACPGVVSCADILTLAARDSVYLSGGPQWRVALGRKDGLVANQSSANNLPSPFEPLDAIIAKFAAVGLNVTDVVALSGAHTFGQAKCDLFSNRLFNFTGAGTPDSTLETTLLSDLQTVCPIGGNGNKTAPLDRNSTDAFDNNYFKNLLEGKGLLSSDQILFSSDLAVNTTKRLVEAYSRSQYLFFRDFTCSMIRMGSLVNGASGEVRTNCRVIN fold1_WT_idx001194 test +imp O=N[O-] QLNATFYSGTCPNASAIVRSTIQQAFQSDTRIGASLIRLHFHDCFVDGCDASILLDDSGSIQSEKNAGPNANSARGFNVVDNIKTALENTCPGVVSCSDILALASEASVSLTGGPSWTVLLGRRDSLTANLAGANSAIPSPFEGLSNITSKFSAVGLNTNDLVALSGAHTFGRARCGVFNNRLFNFSGTNGPDPTLNSTLLSSLQQLCPQNGSASTITNLDLSTPDAFDNNYFANLQSNNGLLQSDQELFSTLGSATIAVVTSFASNQTLFFQAFAQSMINMGNISPLTGSNGEIRLDCKKVDGS fold1_WT_idx001200 test +imp N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MSKAIKYYYDFLSQPSRALWIAMKLGKTPFEDCPVALRKQEQLTDEYRSINRFQKVPAIVDGKFQLGESVSIVRYLADKGVFSEQLYPKTLEERARVDEFLEWQHFNVRLVCSLFFRQVWLLPAKGLAPAPKPEAVKKLIKDVESNLGLLERLWLEKDFLVGDKLTVADIFGSSEINQMKLCQYNVNEKQFPKVAKWMERVRDATNPYYDEAHSFVYKTSQQAVKAKN fold1_MD_idx001201 test +h2o N[C@@H](CO)Cc1ccc(O)cc1 MHSPSSTSFTWILITLGCLAFYASLSDAQLTPTFYDTSCPNVSNIVRDIIINELRSDPRITASILRLHFHDCFVNGCDASILLDNTTSFLTEKDALGNANSARGFPTVDRIKAAVERACPRTVSCADVLTIAAQQSVNLAGGPSWRVPLGRRDSLQAFLDLANANLPAPFFTLPQLKDAFAKVGLDRPSDLVALSGGHTFGKNQCRFIMDRLYNFSNTGLPDPTLNTTYLQTLRQQCPLNGNQSVLVDFDLRTPTVFDNKYYVNLKEQKGLIQSDQELFSSPNATDTIPLVRSFADGTQKFFNAFVEAMNRMGNITPLTGTQGEIRLNCRVVNSNSLLHDIVEVVDFVSSM fold1_WT_idx001204 test +3-acetylpyridine-adenine dinucleotide N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MVSQETIKHVKDLIAENEIFVASKTYCPYCHAALNTLFEKLKVPRSKVLVLQLNDMKEGADIQAALYEINGQRTVPNIYINGKHIGGNDDLQELRETGELEELLEPILAN fold1_WT_idx001209 test +nad+ C=C(C)CCOP(=O)(O)OP(=O)(O)O MEAKIDELINNDPVWSSQNESLISKPYNHILLKPGKNFRLNLIVQINRVMNLPKDQLAIVSQIVELLHNSSLLIDDIEDNAPLRRGQTTSHLIFGVPSTINTANYMAFRAMQLVSQLTTKEPLYHNLITIFNEELINLARGQGLDIYWRDFLPEIIPTQEMYLNMVMNKTGGLFRLTLRLMEALSPSSHHGHSLVPFINLLGIIYQIRDDYLNLKDFQMSSEKGFAEDITEGKLSFPIVHALNFTKTKGQTEQHNEILRILLLRTSDKDIKLKLIQILEFDTNSLAYTKNFINQLVNMIKNDNENKYLPDLASHSDTATNLHDELLYIIDHLSEL fold1_MD_idx001211 test +tropinone O=O MPVDKNLRDLEPGIHTDLEGRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQHQTSELWLKLLAHELRAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVLETLTPSEYMGFRDVLGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAGQARLREVLEAPSLYEEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPVFERIYENTDRYWREYSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTGGSSGVGFLQQALALTFFPELFDVRTSVGVDNRPPQGSADAGKR fold1_WT_idx001221 test +nadph C=C(C)CCOP(=O)(O)OP(=O)(O)O MMLSATQPLSEKLPAHGCRHVAIIMDGNGRWAKKQGKIRAFGHKAGAKSVRRAVSFAANNGIEALTLYAFSSENWNAPAQEVSALMELFVWALDSEVKSLHRHNVRLRIIGDTSRFNSRLQERIRKSEALTAGNTGLTLNIAANYGGRWDIVQGVRQLAEKVQQGNLQPDQIDEEMLNQHVCMHELAPVDLVIRTGGEHRISNFLLWQIAYAELYFTDVLWPDFDEQDFEGALNAFANRERRFGGTEPGDETA fold1_MD_idx001222 test +nadph N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MPVDKNLRDLEPGIHTDLEGRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQHQTSELWLKLLAHELRAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVLETLTPSEYMGFRDVLGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAGQARLREVLEAPSLYEEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPVFERIYENTDRYWREYSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTGGSSGVGFLQQALALTFFPELFDVRTSVGVDNRPPQGSADAGKR fold1_WT_idx001222 test +epitestosterone Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1 MFSAGHKIKGTVVLMPKNELEVNPDGSAVDNLNAFLGRSVSLQLISATKADAHGKGKVGKDTFLEGINTSLPTLGAGESAFNIHFEWDGSMGIPGAFYIKNYMQVEFFLKSLTLEAISNQGTIRFVCNSWVYNTKLYKSVRIFFANHTYVPSETPAPLVSYREEELKSLRGNGTGERKEYDRIYDYDVYNDLGNPDKSEKLARPVLGGSSTFPYPRRGRTGRGPTVTDPNTEKQGEVFYVPRDENLGHLKSKDALEIGTKSLSQIVQPAFESAFDLKSTPIEFHSFQDVHDLYEGGIKLPRDVISTIIPLPVIKELYRTDGQHILKFPQPHVVQVSQSAWMTDEEFAREMIAGVNPCVIRGLEEFPPKSNLDPAIYGDQSSKITADSLDLDGYTMDEALGSRRLFMLDYHDIFMPYVRQINQLNSAKTYATRTILFLREDGTLKPVAIELSLPHSAGDLSAAVSQVVLPAKEGVESTIWLLAKAYVIVNDSCYHQLMSHWLNTHAAMEPFVIATHRHLSVLHPIYKLLTPHYRNNMNINALARQSLINANGIIETTFLPSKYSVEMSSAVYKNWVFTDQALPADLIKRGVAIKDPSTPHGVRLLIEDYPYAADGLEIWAAIKTWVQEYVPLYYARDDDVKNDSELQHWWKEAVEKGHGDLKDKPWWPKLQTLEDLVEVCLIIIWIASALHAAVNFGQYPYGGLIMNRPTASRRLLPEKGTPEYEEMINNHEKAYLRTITSKLPTLISLSVIEILSTHASDEVYLGQRDNPHWTSDSKALQAFQKFGNKLKEIEEKLVRRNNDPSLQGNRLGPVQLPYTLLYPSSEEGLTFRGIPNSISI fold1_WT_idx001227 test +nadp+ O=[N+]([O-])c1ccc(O)c(O)c1 MKKGVLRPGHIQLRVLNLESALAHYRDLLGLIEVDRDDFGRVYLKAWTEVDKFSLVLREADEPGMDFMGFKVVDEDALRQLERDLMAYGCAVEQLPAGELNSCGRRVRFQAPSGHHFELYADKEYTGKWGVNEVNPEAWPRDLKGMAAVRFDHALMYGDELPATYDLFTKVLGFYLAEQVLDENGTRVAQFLSLSTKAHDVAFIHHPEKGRLHHVSFHLETWEDVLRAADLISMTDTSIDIGPTRHGLTHGKTIYFFDPSGNRNEVFCGGDYNYPDHKPVTWTTDQLGKAIFYHDRILNERFMTVLT fold1_WT_idx001235 test +17alpha,21-dihydroxy-5beta-pregnane-3,11,20-trione [S-2] MASRIAKDVTELIGNTPLVYLNNVAEGCVGRVAAKLEMMEPCSSVKDRIGFSMISDAEKKGLIKPGESVLIEPTSGNTGVGLAFTAAAKGYKLIITMPASMSTERRIILLAFGVELVLTDPAKGMKGAIAKAEEILAKTPNGYMLQQFENPANPKIHYETTGPEIWKGTGGKIDGFVSGIGTGGAITGAGKYLKEQNANVKLYGVEPVESAILSGGKPGPHKIQGIGAGFIPSVLNVDLIDEVVQVSSDESIDMARQLALKEGLLVGISSGAAAAAAIKLAQRPENAGKLFVAIFPSFGERYLSTVLFDATRKEAEAMTFEA fold1_MD_idx001244 test +5beta-androstane-3,17-dione [S-2] MASRIAKDVTELIGNTPLVYLNNVAEGCVGRVAAKLEMMEPCSSVKDRIGFSMISDAEKKGLIKPGESVLIEPTAGNTGVGLAFTAAAKGYKLIITMPASMSTERRIILLAFGVELVLTDPAKGMKGAIAKAEEILAKTPNGYMLQQFENPANPKIHYETTGPEIWKGTGGKIDGFVSGIGTGGTITGAGKYLKEQNANVKLYGVEPVESAILSGGKPGPHKIQGIGAGFIPSVLNVDLIDEVVQVSSDESIDMARQLALKEGLLVGISSGAAAAAAIKLAQRPENAGKLFVAIFPSFGERYLSTVLFDATRKEAEAMTFEA fold1_MD_idx001246 test +5beta-androstane-3,17-dione O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 MKTLCTHSLPKEKMPYLLRSGEGERYLFGRQVATVMANGRSTGDLFEIVLLSGGKGDAFPLHVHKDTHEGILVLDGKLELTLDGERYLLISGDYANIPAGTPHSYRMQSHRTRLVSYTMKGNVAHLYSVIGNPYDHAEHPPYASEEVSNERFAEAAAVADIVFLDEAKPACSAKLAELTELPDGAVPYVLESGEGDRLLTGDQLHRIVAAQKNTDGQFIVVSSEGPKGDRIVDHYHEYHTETFYCLEGQMTMWTDGQEIQLNPGDFLHVPANTVHSYRLDSHYTKMVGVLVPGLFEPFFRTLGDPYEGHIFPCEPQALRFDRILQNIEALDLKVMKP fold1_WT_idx001246 test +5beta-androstane-3,17-dione [S-2] MASRIAKDVTELIGNTPLVYLNNVAEGCVGRVAAKLEMMEPCSSVKDRIGFSMISDAEKKGLIKPGESVLIEPTTGNTGVGLAFTAAAKGYKLIITMPASMSTERRIILLAFGVELVLTDPAKGMKGAIAKAEEILAKTPNGYMLQQFENPANPKIHYETTGPEIWKGTGGKIDGFVSGIGTGGTITGAGKYLKEQNANVKLYGVEPVESAILSGGKPGPHKIQGIGAGFIPSVLNVDLIDEVVQVSSDESIDMARQLALKEGLLVGISSGAAAAAAIKLAQRPENAGKLFVAIFPSFGERYLSTVLFDATRKEAEAMTFEA fold1_MD_idx001247 test +3beta-hydroxyandrost-5-en-17-one CCCCC[C@@H](/C=C/C=C\CCCCCCCC(=O)O)OO MGRYRIRVATGAWLFSGSYNRVQLWLVGTRGEAELELQLRPARGEEEEFDHDVAEDLGLLQFVRLRKHHWLVDDAWFCDRITVQGPGACAEVAFPCYRWVQGEDILSLPEGTARLPGDNALDMFQKHREKELKDRQQIYCWATWKEGLPLTIAADRKDDLPPNMRFHEEKRLDFEWTLKAGALEMALKRVYTLLSSWNCLEDFDQIFWGQKSALAEKVRQCWQDDELFSYQFLNGANPMLLRRSTSLPSRLVLPSGMEELQAQLEKELQNGSLFEADFILLDGIPANVIRGEKQYLAAPLVMLKMEPNGKLQPMVIQIQPPNPSSPTPTLFLPSDPPLAWLLAKSWVRNSDFQLHEIQYHLLNTHLVAEVIAVATMRCLPGLHPIFKFLIPHIRYTMEINTRARTQLISDGGIFDKAVSTGGGGHVQLLRRAAAQLTYCSLCPPDDLADRGLLGLPGALYAHDALRLWEIIARYVEGIVHLFYQRDDIVKGDPELQAWCREITEVGLCQAQDRGFPVSFQSQSQLCHFLTMCVFTCTAQHAAINQGQLDWYAWVPNAPCTMRMPPPTTKEDVTMATVMGSLPDVRQACLQMAISWHLSRRQPDMVPLGHHKEKYFSGPKPKAVLNQFRTDLEKLEKEITARNEQLDWPYEYLKPSCIENSVTI fold1_WT_idx001249 test +3beta-hydroxyandrost-5-en-17-one 3-sulfate CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-] MGLYRIRVSTGASLYAGSNNQVQLWLVGQHGEAALGKRLWPARGKETELKVEVPEYLGPLLFVKLRKRHLLKDDAWFCNWISVQGPGAGDEVRFPCYRWVEGNGVLSLPEGTGRTVGEDPQGLFQKHREEELEERRKLYRWGNWKDGLILNMAGAKLYDLPVDERFLEDKRVDFEVSLAKGLADLAIKDSLNVLTCWKDLDDFNRIFWCGQSKLAERVRDSWKEDALFGYQFLNGANPVVLRRSAHLPARLVFPPGMEELQAQLEKELEGGTLFEADFSLLDGIKANVILCSQQHLAAPLVMLKLQPDGKLLPMVIQLQLPRTGSPPPPLFLPTDPPMAWLLAKCWVRSSDFQLHELQSHLLRGHLMAEVIVVATMRCLPSIHPIFKLIIPHLRYTLEINVRARTGLVSDMGIFDQIMSTGGGGHVQLLKQAGAFLTYSSFCPPDDLADRGLLGVKSSFYAQDALRLWEIIYRYVEGIVSLHYKTDVAVKDDPELQTWCREITEIGLQGAQDRGFPVSLQARDQVCHFVTMCIFTCTGQHASVHLGQLDWYSWVPNAPCTMRLPPPTTKDATLETVMATLPNFHQASLQMSITWQLGRRQPVMVAVGQHEEEYFSGPEPKAVLKKFREELAALDKEIEIRNAKLDMPYEYLRPSVVENSVAI fold1_WT_idx001250 test +(1s)-(+)-camphorquinone N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MALSKISPTEGSRRILEDHHIDEDVGFALPHPLVELPDAYSPWVLVARNLPVLIENGQLREEVEKLPTLSTDGLRGHRLQRLAHLALGYITMAYVWNRGDDDVRKVLPRNIAVPYCELSEKLGLPPILSYADCVLANWKKKDPNGPMTYENMDILFSFPGGDCDKGFFLVSLLVEIAASPAIKAIPTVSSAVERQDLKALEKALHDIATSLEKAKEIFKRMRDFVDPDTFFHVLRIYLSGWKCSSKLPEGLLYEGVWDTPKMFSGGSAGQSSIFQSLDVLLGIKHEAGKESPAEFLQEMREYMPPAHRNFLFFLESAPPVREFVISRHNEDLTKAYNECVNGLVSVRKFHLAIVDTYIMKPSKKKPTDGDKSEEPSNVESRGTGGTNPMTFLRSVKDTTEKALLSWP fold1_WT_idx001258 test +9,10-phenanthroquinone C=C(C)CCOP(=O)(O)OP(=O)(O)O MTGLYELVWRVLHALLCLHRTLTSWLRVRFGTWNWIWRRCCRAASAAVLAPLGFTLRKPPAVGRNRRHHRHPRGGSCLAAAHHRMRWRADGRSLEKLPVHMGLVITEVEQEPSFSDIASLVVWCMAVGISYISVYDHQGIFKRNNSRLMDEILKQQQELLGLDCSKYSPEFANSNDKDDQVLNCHLAVKVLSPEDGKADIVRAAQDFCQLVAQKQKRPTDLDVDTLASLLSSNGCPDPDLVLKFGPVDSTLGFLPWHIRLTEIVSLPSHLNISYEDFFSALRQYAACEQHLGK fold1_MD_idx001259 test +4-nitroacetophenone C=C(C)CCOP(=O)(O)OP(=O)(O)O MNLEKINELTAQDMAGVNAAILEQLNSDVQLINQLGYYIVSGGGKRIRPMIAVLAARAVGYEGNAHVTIAALIEFIHTATLLHDDVVDESDMARGKATANAAFGNAASVLVGDFIYTRAFQMMTSLGSLKVLEVMSEAVNVIAEGEVLQLMNVNDPDITEENYMRVIYSKTARLFEAAAQCSGILAGCTPEEEKGLQDYGRYLGTAFQLIDDLLDYNADGEQLGKNVGDDLNEGKPTLPLLHAMHHGTPEQAQMIRTAIEQGNGRHLLEPVLEAMNACGSLEWTRQRAEEEADKAIAALQVLPDTPWREALIGLAHIAVQRDR fold1_MD_idx001263 test +4-nitroacetophenone N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MRYTPEVSLDEYGVSLQNGFLPHSPPLKTMESPYYWPWEHIVSDLPDHIRFRTIRQAVETLPVLSTSKLQGEPEWRRAYLLLAYLTHAYIWGGEKPKDVLPPAISSPFLEVSSHLELPPCATYAALNLWNYATSDPNADLTDPDLLSVTASFTGTKDEEWFLMISVALEAKGAQLIPLMLDTIHAVSIDDAQLACDSLLALSEGLKELRKLLERMYEKNRPSVFYHQLRPLLAGSKNMASAGLPNGVFYDIGDGQGQWHQYSGGSNAQSSLIQTFDIFLGVEHIATGGMKTNDAVQPRAKNGFMQEMRNYMPGPHRRFLEMLTRVSNVRAYALSHKANSPIRDAYNAAVMSLGVFRDSHIQIVTRYIIMAAKAKPPTNESTQVNLATSTTTHMRDKNEKLTGGIHGTGGTDLIPFLKQTRDTTKATASYD fold1_WT_idx001264 test +nadph NCCCC(=O)O MNSNKELMQRRSQAIPRGVGQIHPIFADRAENCRVWDVEGREYLDFAGGQAVLNTGHLHPKVVAAVEAQLKKLSHTCFQVLAYEPYLELCEIMNQKVPGDFAKKTLLVTTGSEAVENAVKIARAATKRSGTIAFSGAYHGRTHYTLALTGKVNPYSAGMGLMPGHVYRALYPCPLHGISEDDAIASIHRIFKNDAAPEDIAAIVIEPVQGEGGFYASSPAFMQRLRALCDEHGIMLIADEVQSGAGRTGTLFAMEQMGVAPDLTTFAKSIAGGFPLAGVTGRAEVMDAVAPGGLGGTYAGNPIACVAALEVLKVFEQENLLQKANDLGQKLKDGLLAIAEKHPEIGDVRGLGAMIAIELFEDGDHNKPDAKLTAEIVARARDKGLILLSCGPYYNVLRILVPLTIEDAQIRQGLEIISQCFDEAKQ fold1_MD_idx001285 test +nadph O=C([O-])CCC(=O)[O-] MNSNKELMQRRSQAIPRGVGQIHPIFADRAENCRVWDVEGREYLDFAGGIAVLNTGHLHPKVVAAVEAQLKKLSHTCFQVLAYEPYLELCEIMNQKVPGDFAKKTLLVTTGSEAVENAVKIARAATKRSGTIAFSGAYHGRTHYTLALTGKVNPYSAGMGLMPGHVYRALYPCPLHGISEDDAIASIHRIFKNDAAPEDIAAIVIEPVQGEGGFYASSPAFMQRLRALCDEHGIMLIADEAQSGAGRTGTLFAMEQMGVAPDLTTFAKSIAGGFPLAGVTGRAEVMDAVAPGGLGGTYAGNPIACVAALEVLKVFEQENLLQKANDLGQKLKDGLLAIAEKHPEIGDVRGLGAMIAIELFEDGDHNKPDAKLTAEIVARARDKGLILLSCGPYYNVLRILVPLTIEDAQIRQGLEIISQCFDEAKQ fold1_MD_idx001287 test +nadph CCCC[N+](=O)[O-] MHFPGHSSKKEESAQAALTKLNSWFPTTKNPVIISAPMYLIANGTLAAEVSKAGGIGFVAGGSDFRPGSSHLTALSTELASARSRLGLTDRPLTPLPGIGVGLILTHTISVPYVTDTVLPILIEHSPQAVWLFANDPDFEASSEPGAKGTAKQIIEALHASGFVVFFQVGTVKDARKAAADGADVIVAQGIDAGGHQLATGSGIVSLVPEVRDMLDREFKEREVVVVAAGGVADGRGVVGALGLGAEGVVLGTRFTVAVEASTPEFRRKVILETNDGGLNTVKSHFHDQINCNTIWHNVYDGRAVRNASYDDHAAGVPFEENHKKFKEAASSGDNSRAVTWSGTAVGLIKDQRPAGDIVRELREEAKERIKKIQAFAA fold1_WT_idx001289 test +nadph O=C(O)CCC(=O)C(=O)O MSSTHQLVSSMISSSSSTFLAPSNFNLRTRNACLPMAKRVNTCKCVATPQEKIEYKTKVSRNSNMSKLQAGYLFPEIARRRSAHLLKYPDAQVISLGIGDTTEPIPEVITSAMAKKAHELSTIEGYSGYGAEQGAKPLRAAIAKTFYGGLGIGDDDVFVSDGAKCDISRLQVMFGSNVTIAVQDPSYPAYVDSSVIMGQTGQFNTDVQKYGNIEYMRCTPENGFFPDLSTVGRTDIIFFCSPNNPTGAAATREQLTQLVEFAKKNGSIIVYDSAYAMYMSDDNPRSIFEIPGAEEVAMETASFSKYAGFTGVRLGWTVIPKKLLYSDGFPVAKDFNRIICTCFNGASNISQAGALACLTPEGLEAMHKVIGFYKENTNIIIDTFTSLGYDVYGGKNASYVWVHFPNQSSWDVFAEILEKTHVVTTPGSGFGPGGEGFVRVSAFGHRENILEACRRFKQLYK fold1_MD_idx001293 test +nadph N[C@@H](CCCC(=O)O)C(=O)O MKPLSWSEAFGKGAGRIQAETIRELLKLTQRPGILSFAGGLPAPELFPKEEAAEAAARILREKGEVALQYSPTEGYAPLRAFVAEWIGVRPEEVLITTGSQQALDLVGKVFLDEGSPVLLEAPSYMGAIQAFRLQGPRFLTVPAGEEGPDLDALEEVLKRERPRFLYLIPSFQNPTGGLTPLPARKRLLQMVMERGLVVVEDDAYRELYFGEARLPSLFELAREAGYPGVIYLGSFSKVLSPGLRVAFAVAHPEALQKLVQAKQGADLHTPMLNQMLVHELLKEGFSERLERVRRVYREKAQAMLHALDREVPKEVRYTRPKGGMFVWMELPKGLSAEGLFRRALEENVAFVPGGPFFANGGGENTLRLSYATLDREGIAEGVRRLGRALKGLLALV fold1_MD_idx001297 test +nadph O=C(O)CCC(=O)C(=O)O MKPLSWSEAFGKGAGRIQASTIQELLKLTQRPGILSFAGGLPAPELFPKEEAAEAAARILREKGEVALQYSPTEGYAPLRAFVAEWIGVRPEEVLITTGSQQALDLVGKVFLDEGSPVLLEAPSYMGAIQAFRLQGPRFLTVPAGEEGPDLDALEEVLKRERPRFLYLIPSFQNPTGGLTPLPARKRLLQMVMERGLVVVEDDAYRELYFGEARLPSLFELAREAGYPGVIYLGSFSKVLSPGLRVAFAVAHPEALQKLVQAKQGADLHTPMLNQMLVHELLKEGFSERLERVRRVYREKAQAMLHALDREVPKEVRYTRPKGGMFVWMELPKGLSAEGLFRRALEENVAFVPGGPFFANGGGENTLRLSYATLDREGIAEGVRRLGRALKGLLALV fold1_MD_idx001300 test +nadph COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341 METPILIKLGNGLSIPSVQELAKLTLAEIPSRYTCTGESPLNNIGASVTDDETVPVIDLQNLLSPEPVVGKLELDKLHSACKEWGFFQLVNHGVDALLMDNIKSEIKGFFNLPMNEKTKYGQQDGDFEGFGQPYIESEDQRLDWTEVFSMLSLPLHLRKPHLFPELPLPFRETLESYLSKMKKLSTVVFEMLEKSLQLVEIKGMTDLFEDGLQTMRMNYYPPCPRPELVLGLTSHSDFSGLTILLQLNEVEGLQIRKEERWISIKPLPDAFIVNVGDILEIMTNGIYRSVEHRAVVNSTKERLSIATFHDSKLESEIGPISSLVTPETPALFKRGRYEDILKENLSRKLDGKSFLDYMRM fold1_WT_idx001304 test +nadph C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O MKTLSPAVITLLWRQDAAEFYFSRLSHLPWAMLLHSGYADHPYSRFDIVVAEPICTLTTFGKETVVSESEKRTTTTDDPLQVLQQVLDRADIRPTHNEDLPFQGGALGLFGYDLGRRFESLPEIAEQDIVLPDMAVGIYDWALIVDHQRHTVSLLSHNDVNARRAWLESQQFSPQEDFTLTSDWQSNMTREQYGEKFRQVQEYLHSGDCYQVNLAQRFHATYSGDEWQAFLQLNQANRAPFSAFLRLEQGAILSLSPERFILCDNSEIQTRPIAGTLPRLPDPQEDSKQAVKLANSAKDRAENLMIVDLMRNDIGRVAVAGSVKVPELFVVEPFPAVHHLVSTITAQLPEQLHASDLLRAAFPGGSITGAPKVRAMEIIDELEPQRRNAWCGSIGYLSFCGNMDTSITIRTLTAINGQIFCSAGGGIVADSQEEAEYQETFDKVNRILKQLEK fold1_MD_idx001309 test +nadph OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MQEIIDQFAIDKEKMEIIVSKLLEEMENGLQDKPSTLQMLPTYAPIPTGKEVGTFMGIDVGGTNLRVLLLEIPEPGVRGELKSVECIMPKTSTTVDQFFGFIAQKIKEFVENNNLKEKEIKAGLTFSFAVEQIAIDKGIQQSWTKGWDVKESIGKDIVEIFHNQLAKINVNNIRIVAFINDTTGTFANLAYDDASCGMGLIFGTGTNGCYIEKTSNFAASKLKSVYKEDYMIVNTEWGGLQFPELGLNRFDDMINDVSVNKDQQRYEKMSSGIYMGWLARLAIRELIEKKVIFERYADAEVFSNSPDDTQFNDKKKYSSRHTEIVEDTSPELSRVDTILKSLGVNDSTLEERKILKAITEAVVKRAAYLSAAATVALYRKMVPYMKERTTAGIDGTVYEKSVPFKRFYLEAIRLLQPKENFTCQLSKDGSGLGAVIVAAAVACKH fold1_MD_idx001314 test +nadph Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl MSTYPINAPGQSADAAVLIVGGGPTGLIAANELLRRGVSCRMIDRLPVAHQTSKSCTIHARSMEMMEHIGIAARYIETGVRSNGFTFNFENTDANALLDFSVLPGRYPFITIYNQNETERVLRHDLEATYSFQPEWGTQLLALNQDENGIRADLRLKDGTKQTISPRWVIGADGVRSRVRECLGIAYEGEDYEENVLQMMDVGIQDFEAGDDWIHYFIGQDKFVFVTKLPGSNYRVIISDLGGANKSNLEETREAFQGYLSSFDDHATLDEPRWATKWRVWKRMATAYRKGNVFLAGDAAHCHSPSGGSGMNVGMQDAFNLGWKIAMVERGEAKPDLLDTYHTERTPVAQQLLEGTHAMHEIIMGHGKGLTDRIELTQAPGWHDAATYRVSGMSYNYRDQLVSFNDDRLAGPSAGDRIPDAELAPRIRLFDLVRNTRPTLLVAPATEAEVAEAEKLRDLIREQWPLVKPVLVRPQGSEESIEGDVHVDSYGQLKREWGDNAKGWAALLRPDNYIHARAGLDRGDLLVQAIDAMLVRCA fold1_WT_idx001317 test +nadph Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSGASSSEQNNNSYETKTPNLRMSEKKCSWASYMTNSPTLIVMIGLPARGKTYVSKKLTRYLNWIGVPTKVFNLGVYRREAVKSYKSYDFFRHDNEEAMKIRKQCALVALEDVKAYLTEENGQIAVFDATNTTRERRDMILNFAEQNSFKVFFVESVCDDPDVIAANILEVKVSSPDYPERNRENVMEDFLKRIECYKVTYRPLDPDNYDKDLSFIKVINVGQRFLVNRVQDYIQSKIVYYLMNIHVQPRTIYLCRHGESEFNLLGKIGGDSGLSVRGKQFAQALRKFLEEQEITDLKVWTSQLKRTIQTAESLGVPYEQWKILNEIDAGVCEEMTYAEIEKRYPEEFALRDQEKYLYRYPGGESYQDLVQRLEPVIMELERQGNVLVISHQAVMRCLLAYFLDKGADELPYLRCPLHTIFKLTPVAAGCKVETIKLNVEAVNTHRDKPTNNFPKNQTPVRMRRNSFTPLSSSNTIRRPRNYSVGSRPLKPLSPLRAQDMQEGAD fold1_MD_idx001320 test +nadph CC(=O)c1ccc(O)cc1 MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFARTTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGKRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG fold1_WT_idx001326 test +nadph Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MLDDRARMEAAKKEKVEQILAEFQLQEEDLKKVMRRMQKEMDRGLRLETHEEASVKMLPTYVRSTPEGSEVGDFLSLDLGGTNFRVMLVKVGEGEEGQWSVKTKHQMYSIPEDAMTGTAEMLFDYISECISDFLDKHQMKHKKLPLGFTFSFPVRHEDIDKGILLNWTKGFKASGAEGNNVVGLLRDAIKRRGDFEMDVVAMVADTVATMISCYYEDHQCEVGMIVGTGCNACYMEEMQNVELVEGDEGRMCVNTEWGAFGDSGELDEFLLEYDRLVDESSANPGQQLYEKLIGGKYMGELVRLVLLRLVDENLLFHGEASEQLRTRGAFETRFVSQVESDTGDRKQIYNILSTLGLRPSTTDCDIVRRACESVSTRAAHMCSAGLAGVINRMRESRSEDVMRITVGVDGSVYKLHPSFKERFHASVRRLTPSCEITFIESEEGSGRGAALVSAVACKKACMLGQ fold1_MD_idx001327 test +nadph CCC(=O)c1ccc(O)cc1 MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFARTTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGKRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG fold1_WT_idx001327 test +nadph Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MLDDRARMEAAKKEKVEQILAEFQLQEEDLKKVMRRMQKEMDRGLRLETHEEASVKMLPTYVRSTPEGSEVGDFLSLDLGGTNFRVMLVKVGEGEEGQWSVKTKHQMYSIPEDAMTGTAEMLFDYISECISDFLDKHQMKHKKLPLGFTFSFPVRHEDIDKGILLNWTKGFKASGAEGNNVVGLLRDAIKRRGDFEMDVVAMVNDTVATMISCCYEDHQCEVGMIVGTGCNACYMEEMQNVELVEGDEGRMCVNTEWGAFGDSGELDEFLLEYDRLVDESSANPGQQLYEKLIGGKYMGELVRLVLLRLVDENLLFHGEASEQLRTRGAFETRFVSQVESDTGDRKQIYNILSTLGLRPSTTDCDIVRRACESVSTRAAHMCSAGLAGVINRMRESRSEDVMRITVGVDGSVYKLHPSFKERFHASVRRLTPSCEITFIESEEGSGRGAALVSAVACKKACMLGQ fold1_MD_idx001335 test +nadph O=Cc1ccc[nH]1 MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFARTTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGKRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG fold1_WT_idx001335 test +nadph Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSALPQLYIQCNPLLDVSAPVDDAFLEKYKVQKTSACLMEEIHKGIFEELEQHPNVTYVPGGSGLNTARVAQWIAQAPKSSLFNYVGCASDDKYGKILKEAAEKNGVNMHLEYTTKAPTGSCAVCISGKDASLVANLSAANLLSADHMHSSDVVETLKGCQLYYLTGFTLTIDVNYVLQVAEAARASGGQFMMNLSAPFVLQYFTESFNKAAPYLDVIFGNEVEAKALADAMKWNPASTHNLAKKAAMELPYSGTRDRIVDFTQGSQPTVYATRSGKTGSVTVQPIAHDIIVDLNGAGDAFVGGFLAAYAMSCSIQRCCEVGNYAAGVIIQHNGCTYPEKPSISP fold1_MD_idx001336 test +nadph Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSALPQLYIQCNPLLDVSAPVDDAFLEKYKVQKTSACLMEEIHKGIFEELEQHPNVTYVPGGSGLNTAKVAQWIAQAPKSSLFNYVGCASDDKYGKILKEAAEKNGVNMHLEYTTKAPTGSCAVCISGKDASLVANLSAANLLSADHMHSSDVVETLKGCQLYYLTGFTLTIDVNYVLQVAEAARASGGQFMMNLSAPFVLQYFTESFNKAAPYLDVIFGNEVEAKALADAMKWNPASTHNLAKKAAMELPYSGTRDRIVDFTQGSQPTVYATRSGKTGSVTVQPIAHDIIVDLNGAGDAFVGGFLAAYAMSCSIQRCCEVGNYAAGVIIQHNGCTYPEKPSISP fold1_MD_idx001339 test +nadph Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MASYPCHQHASAFDQAARSRGHSNRRTALRPRRQQEATEVRLEQKMPTLLRVYIDGPLGMGKTTTTQLLVALGSRDDIVYVPEPMTYWQVLGASETIANIYTTQHRLDQGEISAGDAAVVMTSAQITFGMPYAVTDAVLAPHIGGEAGSSHAPPPALTLIFDRHPIAALLCFPAARYLMGSMTPQAVLAFVALIPPTLPGTNIVLGALPEDRHIDRLAKRQRPGERLDLAMLAAIRRVYGLLANTVRYLQGGGSWREDWGQLSGTAVPPQGAEPQSNAGPRPHIGDTLFTLFRAPELLAPNGDLYNVFAWALDVLAKRLRPMHVFILDYDQSPAGCRDALLQLTSGMVQTHVTTPGSIPTICDLARTFAREMGEAN fold1_MD_idx001343 test +nadph Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O MSGKLTVITGPMYSGKTTELLSFVEIYKLGKKKVAVFKPKIDSRYHSTMIVSASGNGVEAHVIERPEEMRKYIEEDTRGVFIDEVQFFNPSLFEVVKDLLDRGIDVFCAGLDLTHKQNPFETTALLLSLADTVIKKKAVCHRCGEYNATLTLKVAGGEEEIDVGGQEKYIAVCRDCYNTLKKRV fold1_MD_idx001350 test +nadph CCOc1ccc2nc3ccc(=O)cc-3oc2c1 MALSQSVPFSATELLLASAIFCLVFWVLKGLRPRVPKGLKSPPEPWGWPLLGHVLTLGKNPHLALSRMSQRYGDVLQIRIGSTPVLVLSRLDTIRQALVRQGDDFKGRPDLYTSTLITDGQSLTFSTDSGPVWAARRRLAQNALNTFSIASDPASSSSCYLEEHVSKEAKALISRLQELMAGPGHFDPYNQVVVSVANVIGAMCFGQHFPESSDEMLSLVKNTHEFVETASSGNPLDFFPILRYLPNPALQRFKAFNQRFLWFLQKTVQEHYQDFDKNSVRDITGALFKHSKKGPRASGNLIPQEKIVNLVNDIFGAGFDTVTTAISWSLMYLVTKPEIQRKIQKELDTVIGRERRPRLSDRPQLPYLEAFILETFRHSSFLPFTIPHSTTRDTTLNGFYIPKKCCVFVNQWQVNHDPELWEDPSEFRPERFLTADGTAINKPLSEKMMLFGMGKRRCIGEVLAKWEIFLFLAILLQQLEFSVPPGVKVDLTPIYGLTMKHARCEHVQARLRFSIN fold1_WT_idx001357 test +d-xylose Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MVKVYAPASSANMSVGFDVLGAAVTPVDGALLGDVVTVEAAETFSLNNLGRFADKLPSEPRENIVYQCWERFCQELGKQIPVAMTLEKNMPIGSGLGSSACSVVAALMAMNEHCGKPLNDTRLLALMGELEGRISGSILYDNVAPCFLGGMQLMIEENDIISQQVPGFDEWLWVLAYPGIKVSTAEARAILPAQYRRQDCIAHGRHLAGFIHACYSRQPELAAKLMKDVIAEPYRERLLPGFRQARQAVAEIGAVASGISGSGPTLFALCDKPETAQRVADWLGKNYLQNQEGFVHICRLDTAGARVLEN fold1_MD_idx001363 test +nadph Cc1c2ccccc2c(C)c2c1ccc1ccccc12 MATSLSADSPQQLSSLSTQQTTLLLLFSVLAAVHLGQWLLRQWQRKPWSSPPGPFPWPLIGNAAAVGQASHLYFARLARRYGDVFQIRLGSCPVVVLNGESAIHQALVQQGSIFADRPPFASFRVVSGGRSLAFGHYSEHWKTQRRSAYSTMRAFSTRHPRSRGLLEGHALAEARELVAVLVRRCAGGAFLDPTQPVIVAVANVMSAVCFGCRYNHDDAEFLELLSHNEEFGRTVGAGSLVDVLPWLQLFPNPVRTTFRKFEQLNRNFSNFVLDKFLRHRESLVPGAAPRDMTDAFILSAEKKASGAPGDDSSGLDLEDVPATITDIFGASQDTLSTALLWLLILFTRYPDVQARVQAELDQVVGRDRLPCMSDQPNLPYVMAFLYESMRFSSFLPVTIPHATTANTFVLGYYIPKNTVVFVNQWSVNHDPAKWPNPEDFDPARFLDKDGFINKALASSVMIFSVGKRRCIGEELSKMLLFLFISILAHQCNFKANQNESSNMSFSYGLTIKPKSFRIHVSLRESMELLDNAVKKLQTEEGCK fold1_WT_idx001376 test +nadph OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O MAALRQPQVAELLAEARRAFREEFGAEPELAVSAPGRVNLIGEHTDYNQGLVLPMALELMTVLVGSPRKDGLVSLLTTSEGADEPQRLQFPLPTAQRSLEPGTPRWANYVKGVIQYYPAAPLPGFSAVVVSSVPLGGGLSSSASLEVATYTFLQQLCPDSGTIAARAQVCQQAEHSFAGMPCGIMDQFISLMGQKGHALLIDCRSLETSLVPLSDPKLAVLITNSNVRHSLASSEYPVRRRQCEEVARALGKESLREVQLEELEAARDLVSKEGFRRARHVVGEIRRTAQAAAALRRGDYRAFGRLMVESHRSLRDDYEVSCPELDQLVEAALAVPGVYGSRMTGGGFSGCTVTLLEASAAPHAMRHIQEHYGGTATFYLSQAADGAKVLCL fold1_MD_idx001377 test +nadph CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 MDSLVVLVLCLSCLLLLSLWRQSSGRGKLPPGPTPLPVIGNILQIGIKDISKSLTNLSKVYGPVFTLYFGLKPIVVLHGYEAVKEALIDLGEEFSGRGIFPLAERANRGFGIVFSNGKKWKEIRRFSLMTLRNFGMGKRSIEDRVQEEARCLVEELRKTKASPCDPTFILGCAPCNVICSIIFHKRFDYKDQQFLNLMEKLNENIKILSSPWIQICNNFSPIIDYFPGTHNKLLKNVAFMKSYILEKVKEHQESMDMNNPQDFIDCFLMKMEKEKHNQPSEFTIESLENTAVDLFGAGTETTSTTLRYALLLLLKHPEVTAKVQEEIERVIGRNRSPCMQDRSHMPYTDAVVHEVQRYIDLLPTSLPHAVTCDIKFRNYLIPKGTTILISLTSVLHDNKEFPNPEMFDPHHFLDEGGNFKKSKYFMPFSAGKRICVGEALAGMELFLFLTSILQNFNLKSLVDPKNLDTTPVVNGFASVPPFYQLCFIPV fold1_WT_idx001378 test +hydroxyacetone CC1=CC[C@@]23C[C@@H]1C(C)(C)[C@@H]2CC[C@H]3C MQFFSLVSIFLFLSFLFLLRKWKNSNSQSKKLPPGPWKLPLLGSMLHMVGGLPHHVLRDLAKKYGPLMHLQLGEVSAVVVTSPDMAKEVLKTHDIAFASRPKLLAPEIVCYNRSDIAFCPYGDYWRQMRKICVLEVLSAKNVRSFSSIRRDEVLRLVNFVRSSTSEPVNFTERLFLFTSSMTCRSAFGKVFKEQETFIQLIKEVIGLAGGFDVADIFPSLKFLHVLTGMEGKIMKAHHKVDAIVEDVINEHKKNLAMGKTNGALGGEDLIDVLLRLMNDGGLQFPITNDNIKAIIFDMFAAGTETSSSTLVWAMVQMMRNPTILAKAQAEVREAFKGKETFDENDVEELKYLKLVIKETLRLHPPVPLLVPRECREETEINGYTIPVKTKVMVNVWALGRDPKYWDDADNFKPERFEQCSVDFIGNNFEYLPFGGGRRICPGISFGLANVYLPLAQLLYHFDWKLPTGMEPKDLDLTELVGVTAARKSDLMLVATPYQPSRE fold1_WT_idx001391 test +phenylglyoxal CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C MWELVALLLLTLAYLFWPKRRCPGAKYPKSLLSLPLVGSLPFLPRHGHMHNNFFKLQKKYGPIYSVRMGTKTTVIVGHHQLAKEVLIKKGKDFSGRPQMATLDIASNNRKGIAFADSGAHWQLHRRLAMATFALFKDGDQKLEKIICQEISTLCDMLATHNGQSIDISFPVFVAVTNVISLICFNTSYKNGDPELNVIQNYNEGIIDNLSKDSLVDLVPWLKIFPNKTLEKLKSHVKIRNDLLNKILENYKEKFRSDSITNMLDTLMQAKMNSDNGNAGPDQDSELLSDNHILTTIGDIFGAGVETTTSVVKWTLAFLLHNPQVKKKLYEEIDQNVGFSRTPTISDRNRLLLLEATIREVLRLRPVAPMLIPHKANVDSSIGEFAVDKGTEVIINLWALHHNEKEWHQPDQFMPERFLNPAGTQLISPSVSYLPFGAGPRSCIGEILARQELFLIMAWLLQRFDLEVPDDGQLPSLEGIPKVVFLIDSFKVKIKVRQAWREAQAEGST fold1_WT_idx001398 test +phenylglyoxal C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12 MWKLWRAEEGAAALGGALFLLLFALGVRQLLKQRRPMGFPPGPPGLPFIGNIYSLAASSELPHVYMRKQSQVYGEIFSLDLGGISTVVLNGYDVVKECLVHQSEIFADRPCLPLFMKMTKMGGLLNSRYGRGWVDHRRLAVNSFRYFGYGQKSFESKILEETKFFNDAIETYKGRPFDFKQLITNAVSNITNLIIFGERFTYEDTDFQHMIELFSENVELAASASVFLYNAFPWIGILPFGKHQQLFRNAAVVYDFLSRLIEKASVNRKPQLPQHFVDAYLDEMDQGKNDPSSTFSKENLIFSVGELIIAGTETTTNVLRWAILFMALYPNIQGQVQKEIDLIMGPNGKPSWDDKCKMPYTEAVLHEVLRFCNIVPLGIFHATSEDAVVRGYSIPKGTTVITNLYSVHFDEKYWRDPEVFHPERFLDSSGYFAKKEALVPFSLGRRHCLGEHLARMEMFLFFTALLQRFHLHFPHELVPDLKPRLGMTLQPQPYLICAERR fold1_WT_idx001401 test +glyceraldehyde C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSIIFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQMEYLDMVVNETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFSKKNKDNIDPYIYTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLGGLLQPEKPVVLKVESRDGTVSGA fold1_WT_idx001407 test +d-xylose Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1 MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSIIFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQMEYLDMVVNETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFSKKNKDNIDPYIYTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLGGLLQPEKPVVLKVESRDGTVSGA fold1_WT_idx001409 test +4-hydroxy-2-nonenal Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MKVLVINAGTSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV fold1_MD_idx001413 test +4-bromophenylglyoxal Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MKVLVINAGSTSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV fold1_MD_idx001415 test +1-naphthaldehyde N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MWKLWRAEEGAAALGGALFLLLFALGVRQLLKQRRPMGFPPGPPGLPFIGNIYSLAASSELPHVYMRKQSQVYGEIFSLDLGGISTVVLNGYDVVKECLVHQSEIFADRPCLPLFMKMTKMGGLLNSRYGRGWVDHRRLAVNSFRYFGYGQKSFESKILEETKFFNDAIETYKGRPFDFKQLITNAVSNITNLIIFGERFTYEDTDFQHMIELFSENVELAASASVFLYNAFPWIGILPFGKHQQLFRNAAVVYDFLSRLIEKASVNRKPQLPQHFVDAYLDEMDQGKNDPSSTFSKENLIFSVGELIIAGTETTTNVLRWAILFMALYPNIQGQVQKEIDLIMGPNGKPSWDDKCKMPYTEAVLHEVLRFCNIVPLGIFHATSEDAVVRGYSIPKGTTVITNLYSVHFDEKYWRDPEVFHPERFLDSSGYFAKKEALVPFSLGRRHCLGEHLARMEMFLFFTALLQRFHLHFPHELVPDLKPRLGMTLQPQPYLICAERR fold1_WT_idx001418 test +p-nitrobenzaldehyde N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MAAVVLENGVLSRKLSDFGQETSYIEDNSNQNGAISLIFSLKEEVGALAKVLRLFEENDINLTHIESRPSRLNKDEYEFFTYLDKRTKPVLGSIIKSLRNDIGATVHELSRDKEKNTVPWFPRTIQELDRFANQILSYGAELDADHPGFKDPVYRARRKQFADIAYNYRHGQPIPRVEYTEEEKQTWGTVFRTLKALYKTHACYEHNHIFPLLEKYCGFREDNIPQLEDVSQFLQTCTGFRLRPVAGLLSSRDFLGGLAFRVFHCTQYIRHGSKPMYTPEPDICHELLGHVPLFSDRSFAQFSQEIGLASLGAPDEYIEKLATIYWFTVEFGLCKEGDSIKAYGAGLLSSFGELQYCLSDKPKLLPLELEKTACQEYSVTEFQPLYYVAESFSDAKEKVRTFAATIPRPFSVRYDPYTQRVEVLDNTQQLKILADSINSEVGILCNALQKIKS fold1_WT_idx001423 test +d-glucose CC(=O)[O-] MKVLVINAGSASLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV fold1_MD_idx001426 test +d-glucose N[C@@H](Cc1ccccc1)C(=O)O MPTPSAPSPQPKGFRRAVSEQDAKQAEAVTSPRFIGRRQSLIEDARKEREAAAAAAAAAVASSEPGNPLEAVVFEERDGNAVLNLLFSLRGTKPSSLSRAVKVFETFEAKIHHLETRPAQRPLAGSPHLEYFVRFEVPSGDLAALLSSVRRVSDDVRSAREDKVPWFPRKVSELDKCHHLVTKFDPDLDLDHPGFSDQVYRQRRKLIAEIAFQYKHGEPIPHVEYTAEEIATWKEVYVTLKGLYATHACREHLEGFQLLERYCGYREDSIPQLEDVSRFLKERTGFQLRPVAGLLSARDFLASLAFRVFQCTQYIRHASSPMHSPEPDCCHELLGHVPMLADRTFAQFSQDIGLASLGASDEEIEKLSTVYWFTVEFGLCKQNGELKAYGAGLLSSYGELLHSLSEEPEVRAFDPDTAAVQPYQDQTYQPVYFVSESFNDAKDKLRNYASRIQRPFSVKFDPYTLAIDVLDSPHTIQRSLEGVQDELHTLAHALSAIS fold1_WT_idx001427 test +d-glucose CC(=O)[O-] MKVLVINAGSSSLRYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV fold1_MD_idx001428 test +glyceraldehyde Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPAHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV fold1_MD_idx001433 test +9-cis-retinal CC(=O)OP(=O)(O)O MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVAHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV fold1_MD_idx001438 test +9-cis-retinal O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 MSLIATVGPTGGVKNRLNIVDFVKNEKFFTLYVRSLELLQAKEQHDYSSFFQLAGIHGLPFTEWAKERPSMNLYKAGYCTHGQVLFPTWHRTYLSVLEQILQGAAIEVAKKFTSNQTDWVQAAQDLRQPYWDWGFELMPPDEVIKNEEVNITNYDGKKISVKNPILRYHFHPIDPSFKPYGDFATWRTTVRNPDRNRREDIPGLIKKMRLEEGQIREKTYNMLKFNDAWERFSNHGISDDQHANSLESVHDDIHVMVGYGKIEGHMDHPFFAAFDPIFWLHHTNVDRLLSLWKAINPDVWVTSGRNRDGTMGIAPNAQINSETPLEPFYQSGDKVWTSASLADTARLGYSYPDFDKLVGGTKELIRDAIDDLIDERYGSKPSSGARNTAFDLLADFKGITKEHKEDLKMYDWTIHVAFKKFELKESFSLLFYFASDGGDYDQENCFVGSINAFRGTAPETCANCQDNENLIQEGFIHLNHYLARDLESFEPQDVHKFLKEKGLSYKLYSRGDKPLTSLSVKIEGRPLHLPPGEHRPKYDHTQARVVFDDVAVHVIN fold1_WT_idx001438 test +dimethylglyoxal CCC(=O)[O-] MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTALEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV fold1_MD_idx001445 test +5alpha-androstane-3alpha-ol-17-one COc1ccccc1O MSRQSISLRFPLLLLLLSPSPVFSADPGAPAPVNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPEIWTWLRTTLRPSPSFIHFLLTHGRWLWDFVNATFIRDTLMRLVLTVRSNLIPSPPTYNIAHDYISWESFSNVSYYTRILPSVPRDCPTPMDTKGKKQLPDAEFLSRRFLLRRKFIPDPQSTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDNLERQYQLRLFKDGKLKYQMLNGEVYPPSVEEAPVLMHYPRGIPPQSQMAVGQEVFGLLPGLMLYATIWLREHNRVCDLLKAEHPTWGDEQLFQTARLILIGETIKIVIEEYVQQLSGYFLQLKFDPELLFGAQFQYRNRIAMEFNQLYHWHPLMPDSFRVGPQDYSYEQFLFNTSMLVDYGVEALVDAFSRQPAGRIGGGRNIDHHILHVAVDVIKESRVLRLQPFNEYRKRFGMKPYTSFQELTGEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEMGAPFSLKGLLGNPICSPEYWKASTFGGEVGFNLVKTATLKKLVCLNTKTCPYVSFHVPDPRQEDRPGVERPPTEL fold1_WT_idx001455 test +5alpha-androstane-3alpha-ol-17-one CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-] MLARALLLCAVLALSHTANPCCSHPCQNRGVCMSVGFDQYKCDCTRTGFYGENCSTPEFLTRIKLFLKPTPNTVHYILTHFKGFWNVVNNIPFLRNAIMSYVLTSRSHLIDSPPTYNADYGYKSWEAFSNLSYYTRALPPVPDDCPTPLGVKGKKQLPDSNEIVEKLLLRRKFIPDPQGSNMMFAFFAQHFTHQFFKTDHKRGPAFTNGLGHGVDLNHIYGETLARQRKLRLFKDGKMKYQIIDGEMYPPTVKDTQAEMIYPPQVPEHLRFAVGQEVFGLVPGLMMYATIWLREHNRVCDVLKQEHPEWGDEQLFQTSRLILIGETIKIVIEDYVQHLSGYHFKLKFDPELLFNKQFQYQNRIAAEFNTLYHWHPLLPDTFQIHDQKYNYQQFIYNNSILLEHGITQFVESFTRQIAGRVAGGRNVPPAVQKVSQASIDQSRQMKYQSFNEYRKRFMLKPYESFEELTGEKEMSAELEALYGDIDAVELYPALLVEKPRPDAIFGETMVEVGAPFSLKGLMGNVICSPAYWKPSTFGGEVGFQIINTASIQSLICNNVKGCPFTSFSVPDPELIKTVTINASSSRSGLDDINPTVLLKERSTEL fold1_WT_idx001456 test +5alpha-androstane-3alpha-ol-17-one C[N+](C)(C)[C@@H](Cc1cnc[nH]1)C(=O)[O-] MPSAESMTPSSALGQLKATGQHVLSKLQQQTSNADIIDIRRVAVEINLKTEITSMFRPKDGPRQLPTLLLYNERGLQLFERITYLEEYYLTNDEIKILTKHATEMASFIPSGAMIIELGSGNLRKVNLLLEALDNAGKAIDYYALDLSREELERTLAQVPSYKHVKCHGLLGTYDDGRDWLKAPENINKQKCILHLGSSIGNFNRSDAATFLKGFTDVLGPNDKMLIGVDACNDPARVYHAYNDKVGITHEFILNGLRNANEIIGETAFIEGDWRVIGEYVYDEEGGRHQAFYAPTRDTMVMGELIRSHDRIQIEQSLKYSKEESERLWSTAGLEQVSEWTYGNEYGLHLLAKSRMSFSLIPSVYARSALPTLDDWEALWATWDVVTRQMLPQEELLEKPIKLRNACIFYLGHIPTFLDIQLTKTTKQAPSEPAHFCKIFERGIDPDVDNPELCHAHSEIPDEWPPVEEILTYQETVRSRLRGLYAHGIANIPRNVGRAIWVGFEHELMHIETLLYMMLQSDKTLIPTHIPRPDFDKLARKAESERVPNQWFKIPAQEITIGLDDPEDGSDINKHYGWDNEKPPRRVQVAAFQAQGRPITNEEYAQYLLEKNIDKLPASWARLDNENISNGTTNSVSGHHSNRTSKQQLPSSFLEKTAVRTVYGLVPLKHALDWPVFASYDELAGCAAYMGGRIPTFEETRSIYAYADALKKKKEAERQLGRTVPAVNAHLTNNGVEITPPSSPSSETPAESSSPSDSNTTLITTEDLFSDLDGANVGFHNWHPMPITSKGNTLVGQGELGGVWEWTSSVLRKWEGFEPMELYPGYTADFFDEKHNIVLGGSWATHPRIAGRKSFVNWYQRNYPYAWVGARVVRDL fold1_WT_idx001457 test +nad+ [Cu+2] MNLEKFVDELPIPEVAEPVKKNPRQTYYEIAMEEVFLKVHRGLPPTKLWTYNGSLPGPTIKANRNEKVKVKWMNKLPLKHFLPVDHTIHAGHHDEPEVKTVVHLHGGVTPASSDGYPEAWFSRDFEATGPFFEREVYEYPNHQQACTLWYHDHAMALTRLNVYAGLAGFYLISDAFEKSLELPKDEYDIPLMIMDRTFQEDGALFYPSRPNNTPEESDLPDPSIVPFFCGETILVNGKVWPYLEVEPRKYRFRILNASNTRTYELHLDNDATILQIGSDGGFLPRPVQHQSFSIAPAERFDVIIDFSAYENKTIVLKNTAGCGQEVNPETDANIMQFKVTRPLKGRAAKTLRPIFKPLPPLRPSRADNERTLTLTGTQDKYGRPILLLDNRFWNDPVTENPRLGSVEVWNIVNPTRGTHPIHLHLVQFRVIDRRPFDTDIYQSTGEIVYTGPNEAPPLHEQGYKDTIQAHAGEVIRIIARFVPYSGRYVWHCHILEHEDYDMMRPMDII fold1_WT_idx001462 test +nadph [Cd+2] MTTAVTAAVSFPSTKTTSLSARSSSVISPDKISYKKVPLYYRNVSATGKMGPIRAQIASDVEAPPPAPAKVEKHSKKMEEGITVNKFKPKTPYVGRCLLNTKITGDDAPGETWHMVFSHEGEIPYREGQSVGVIPDGEDKNGKPHKLRLYSIASSALGDFGDAKSVSLCVKRLIYTNDAGETIKGVCSNFLCDLKPGAEVKLTGPVGKEMLMPKDPNATIIMLGTGTGIAPFRSFLWKMFFEKHDDYKFNGLAWLFLGVPTSSSLLYKEEFEKMKEKAPDNFRLDFAVSREQTNEKGEKMYIQTRMAQYAVELWEMLKKDNTYFYMCGLKGMEKGIDDIMVSLAAAEGIDWIEYKRQLKKAEQWNVEVY fold1_WT_idx001467 test +5alpha-androstane-3,17-dione N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSTSTFATSCTLLGNVRTTQASQTAVKSPSSLSFFSQVTKVPSLKTSKKLDVSAMAVYKVKLVGPEGEEHEFDAPDDAYILDAAETAGVELPYSCRAGACSTCAGKIESGSVDQSDGSFLDDGQQEEGYVLTCVSYPKSDCVIHTHKEGDLY fold1_WT_idx001471 test +5beta-androstane-3,17-dione N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 VAVGASKVLCMSVQQASRSKVSVAPLHLESAKEPPLNTYKPKEPFTATIVSVESLVGPKAPGETCHIVIDHGGNVPYWEGQSYGVIPPGENPKKPGAPQNVRLYSIASTRYGDNFDGRTGSLCVRRAVYYDPETGKEDPSKNGVCSNFLCNSKPGDKIQLTGPSGKIMLLPEEDPNATHIMIATGTGVAPFRGYLRRMFMEDVPNYRFGGLAWLFLGVANSDSLLYDEEFTSYLKQYPDNFRYDKALSREQKNRSGGKMYVQDKIEEYSDEIFKLLDGGAHIYFCGLKGMMPGIQDTLKKVAERRGESWDQKLAQLKKNKQWHVEVY fold1_WT_idx001472 test +p-nitrobenzaldehyde O=[N+]([O-])c1ccc(-[n+]2nc(-c3ccccc3)nn2-c2ccc(I)cc2)cc1.[Cl-] VAVGASKVLCMSVQQASRSKVSVAPLHLESAKEPPLNTYKPKEPFTATIVSVESLVGPKAPGETCHIVIDHGGNVPYWEGQSYGVIPPGENPKKPGAPQNVRLYSIASTRYGDNFDGRTGSLCVRRAVYYDPETGKEDPSKNGVCSNFLCNSKPGDKIQLTGPSGKIMLLPEEDPNATHIMIATGTGVAPFRGYLRRMFMEDVPNYRFGGLAWLFLGVANSDSLLYDEEFTSYLKQYPDNFRYDKALSREQKNRSGGKMYVQDKIEEYSDEIFKLLDGGAHIYFCGLKGMMPGIQDTLKKVAERRGESWDQKLAQLKKNKQWHVEVY fold1_WT_idx001474 test +9,10-phenanthroquinone CC=O MTKKIKCALIGPGNIGTDLLAKLQRSPVLEPIWMVGIDPESDGLKRAREMGIKTTADGVDGLIPHMQADGVQIVFDATSAYVHADNSRKVNALGALMIDLTPAAIGPFCVPTVNLKEHVGKGEMNVNMVTCGGQATIPMVAAVSRVQPVAYGEIVATVSSKSAGPGTRKNIDEFTRTTAGAVEKVGGAKKGKAIIILNPAEPPLIMRDTVHCLLESEPDQAKITESIHAMIKEVQKYVPGYKLVNGPVFDGLRVSVYLEVEGLGDYLPKYAGNLDIMTAAAARTAEMFAEEILAGQLTLQPVHA fold1_WT_idx001477 test +nadp+ N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1 MSLSNKLTLDKLDVKGKRVVMRVDFNVPMKNNQITNNQRIKAAVPSIKFCLDNGAKSVVLMSHLGRPDGVPMPDKYSLEPVAVELKSLLGKDVLFLKDCVGPEVEKACANPAAGSVILLENLRFHVEEEGKGKDASGNKVKAEPAKIEAFRASLSKLGDVYVNDAFGTAHRAHSSMVGVNLPQKAGGFLMKKELNYFAKALESPERPFLAILGGAKVADKIQLINNMLDKVNEMIIGGGMAFTFLKVLNNMEIGTSLFDEEGAKIVKDLMSKAEKNGVKITLPVDFVTADKFDENAKTGQATVASGIPAGWMGLDCGPESSKKYAEAVTRAKQIVWQGPVGVFEWEAFARGTKALMDEVVKATSRGCITIIGGGDTATCCAKWNTEDKVSHVSTGGGASLELLEGKVLPGVDALSNI fold1_MD_idx001483 test +nadp+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKRVGLIGWRGMVGSVLMQRMLEERDFDLIEPVFFTTSNVGGQGPEVGKDIAPLKDAYSIDELKTLDVILTCQGGDYTSEVFPKLREAGWQGYWIDAASSLRMEDDAVIVLDPVNRKVIDQALDAGTRNYIGGNCTVSLMLMALGGLFDAGLVEWMSAMTYQAASGAGAQNMRELLKQMGAAHASVADDLANPASAILDIDRKVAETLRSEAFPTEHFGAPLGGSLIPWIDKELPNGQSREEWKAQAETNKILARFKNPIPVDGICVRVGAMRCHSQALTIKLNKDVPLTDIEGLISQHNPWVKLVPNHREVSVRELTPAAVTGTLSVPVGRLRKLNMGSQYLGAFTVGDQLLWGAAEPLRRMLRILLER fold1_WT_idx001488 test +nadp+ O=P([O-])([O-])[O-] MSQQFNVAIFGATGAVGETMLEVLQEREFPVDELFLLASERSEGKTYRFNGKTVRVQNVEEFDWSQVHIALFSAGGELSAKWAPIAAEAGVVVIDNTSHFRYDYDIPLVVPEVNPEAIAEFRNRNIIANPNCSTIQMLVALKPIYDAVGIERINVTTYQSVSGAGKAGIDELAGQTAKLLNGYPAETNTFSQQIAFNCIPQIDQFMDNGYTKEEMKMVWETQKIFNDPSIMVNPTCVRVPVFYGHAEAVHVETRAPIDAEQVMDMLEQTDGIELFRGADFPTQVRDAGGKDHVLVGRVRNDISHHSGINLWVVADNVRKGAATNAVQIAELLVRDYF fold1_WT_idx001492 test +nadph O=C[C@H](O)COP(=O)(O)O MTVRVAINGFGRIGRNVVRALYESGRRAEITVVAINELADAAGMAHLLKYDTSHGRFAWEVRQERDQLFVGDDAIRVLHERSLQSLPWRELGVDVVLDCTGVYGSREHGEAHIAAGAKKVLFSHPGSNDLDATVVYGVNQDQLRAEHRIVSNASCTTNCIIPVIKLLDDAYGIESGTVTTIHSAMHDQQVIDAYHPDLRRTRAASQSIIPVDTKLAAGITRFFPQFNDRFEAIAVRVPTINVTAIDLSVTVKKPVKANEVNLLLQKAAQGAFHGIVDYTELPLVSVDFNHDPHSAIVDGTQTRVSGAHLIKTLVWCDNEWGFANRMLDTTLAMATVAFR fold1_WT_idx001499 test +nadph N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MTVRVAINGFGRIGRNVVRALYESGRRAEITVVAINELADAAGMAHLLKYDTSHGRFAWEVRQERDQLFVGDDAIRVLHERSLQSLPWRELGVDVVLDCTGVYGSREHGEAHIAAGAKKVLFSHPGSNDLDATVVYGVNQDQLRAEHRIVSNASCTTNCIIPVIKLLDDAYGIESGTVTTIHSAMHDQQVIDAYHPDLRRTRAASQSIIPVDTKLAAGITRFFPQFNDRFEAIAVRVPTINVTAIDLSVTVKKPVKANEVNLLLQKAAQGAFHGIVDYTELPLVSVDFNHDPHSAIVDGTQTRVSGAHLIKTLVWCDNEWGFANRMLDTTLAMATVAFR fold1_WT_idx001500 test +nadp+ Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MALVVQKYGGTSVGDLERIHKVAQRIAHYREKGHRLAVVVSAMGHTTDELIALAKRVNPRPPFRELDLLTTTGEQVSVALLSMQLWAMGIPAKGFVQHQIGITTDGRYGDARILEVNPARIREALDQGFVAVIAGFMGTTPEGEITTLGRGGSATTAVAIAAALGAKECEIYTDTEGVYTTDPHLIPEARKLSVIGYDQMLEMAALGARVLHPRAVYYAKRYGVVLHVRSSFSYNPGTLVKEVAMEMDKAVTGVALDLDHAQIGLIGIPDQPGIAAKVFQALAERGIAVDMIIQGVPGHDPSRQQMAFTVKKDFAQEALEALEPVLAEIGGEAILRPDIAKVSIVGVGLASTPEVPAKMFQAVASTGANIEMIATSEVRISVIIPAEYAEAALRAVHQAFELDKA fold1_MD_idx001504 test +nadp+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MASHAALAPSRIPASTRLASKASQQYSFLTQCSFKRLDVADFSGLRSSNSVTFTREASFHDVIAAQLTTKPTGAAPVRGETVAKLKVAINGFGRIGRNFLRCWHGRKDSPLDVVVVNDSGGVKSATHLLKYDSILGTFKADVKIIDNETFSIDGKPIKVVSNRDPLKLPWAELGIDIVIEGTGVFVDGPGAGKHIQAGAKKVIITAPAKGSDIPTYVVGVNEKDYGHDVANIISNASCTTNCLAPFVKVLDEELGIVKGTMTTTHSYTGDQRLLDASHRDLRRARAAALNIVPTSTGAAKAVSLVLPQLKGKLNGIALRVPTPNVSVVDLVVNIEKVGVTAEDVNNAFRKAAAGPLKGVLDVCDIPLVSVDFRCSDFSSTIDSSLTMVMGGDMVKVVAWYDNEWGYSQRVVDLADLVANKWPGLEGSVASGDPLEDFCKDNPADEECKLYE fold1_WT_idx001515 test +nadp+ NCCCC=O MQHKLLINGELVSGEGEKQPVYNPATGDVLLEIAEASAEQVDAAVRAADAAFAEWGQTTPKVRAECLLKLADVIEENGQVFAELESRNCGKPLHSAFNDEIPAIVDVFRFFAGAARCLNGLAAGEYLEGHTSMIRRDPLGVVASIAPWNYPLMMAAWKLAPALAAGNCVVLKPSEITPLTALKLAELAKDIFPAGVINILFGRGKTVGDPLTGHPKVRMVSLTGSIATGEHIISHTASSIKRTHMELGGKAPVIVFDDADIEAVVEGVRTFGYYNAGQDCTAACRIYAQKGIYDTLVEKLGAAVATLKSGAPDDESTELGPLSSLAHLERVGKAVEEAKATGHIKVITGGEKRKGNGYYYAPTLLAGALQDDAIVQKEVFGPVVSVTPFDNEEQVVNWANDSQYGLASSVWTKDVGRAHRVSARLQYGCTWVNTHFMLVSEMPHGGQKLSGYGKDMSLYGLEDYTVVRHVMVKH fold1_WT_idx001516 test +2-dehydro-d-gluconate CC(C)C(=O)C(=O)O MAVVAAAAGWLLRLRAAGAEGHWRRLPGAGLARGFLHPAATVEDAAQRRQVAHFTFQPDPEPREYGQTQKMNLFQSVTSALDNSLAKDPTAVIFGEDVAFGGVFRCTVGLRDKYGKDRVFNTPLCEQGIVGFGIGIAVTGATAIAEIQFADYIFPAFDQIVNEAAKYRYRSGDLFNCGSLTIRSPWGCVGHGALYHSQSPEAFFAHCPGIKVVIPRSPFQAKGLLLSCIEDKNPCIFFEPKILYRAAAEEVPIEPYNIPLSQAEVIQEGSDVTLVAWGTQVHVIREVASMAKEKLGVSCEVIDLRTIIPWDVDTICKSVIKTGRLLISHEAPLTGGFASEISSTVQEECFLNLEAPISRVCGYDTPFPHIFEPFYIPDKWKCYDALRKMINY fold1_WT_idx001520 test +nad+ CN(CC(=O)O)C(=N)NP(=O)(O)O MVDQATLDKLEAGFKKLQEASDCKSLLKKHLTKDVFDSIKNKKTGMGATLLDVIQSGVENLPGHPDSGVGIYAPDAESYRTFGPLFDPIIDDYHGGFKLTDKHPPKEWGDINTLVDLDPGGQFIISTRVRCGRSLQGYPFNPCLTAEQYKEMEEKVSSTLSSMEDELKGTYYPLTGMSKATQQQLIDDHFLFKEGDRFLQTANACRYWPTGRGIFHNDAKTFLVWVNEEDHLRIISMQKGGDLKTVYKRLVTAVDNIESKLPFSHDDRFGFLTFCPTNLGTTMRASVHIQLPKLAKDRKVLEDIASKFNLQVRGTRGEHTESEGGVYDISNKRRLGLTEYQAVREMQDGILEMIKMEKAAA fold1_MD_idx001526 test +udpglucose N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1 MTAIAPVITIDGPSGAGKGTLCKAMAEALQWHLLDSGAIYRVLALAALHHHVDVASEDALVPLASHLDVRFVSTNGNLEVILEGEDVSGEIRTQEVANAASQVAAFPRVMEALLRRQRAFRELPGLIADGRDMGTVVFPDAPVKIFLDASSEERAHRRMLQLQEKGFSVNFERLLAEIKERDDRDRNRAVAPLVPAADALVLDSTTLSIEQVIEKALQYARQKLALA fold1_MD_idx001533 test +nad+ N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(O)n1 MTAIAPVITIDGPSGAGKGTLCKAMAEALQWHLLDSGAIYRVLALAALHHHVDVASEDALVPLASHLDVRFVSTNGNLEVILEGEDVSGEIRTQEVANAASQVAAFPRVREALLRRQRAFRELPGLIADGRSMGTVVFPDAPVKIFLDASSEERAHRRMLQLQEKGFSVNFERLLAEIKERDDRDRNRAVAPLVPAADALVLDSTTLSIEQVIEKALQYARQKLALA fold1_MD_idx001537 test +tropinone O=CCc1ccccc1 MLRAAARFGPRLGRRLLSAAATQAVPAPNQQPEVFCNQIFINNEWHDAVSRKTFPTVNPSTGEVICQVAEGDKEDVDKAVKAARAAFQLGSPWRRMDASHRGRLLNRLADLIERDRTYLAALETLDNGKPYVISYLVDLDMVLKCLRYYAGWADKYHGKTIPIDGDFFSYTRHEPVGVCGQIIPWNFPLLMQAWKLGPALATGNVVVMKVAEQTPLTALYVANLIKEAGFPPGVVNIVPGFGPTAGAAIASHEDVDKVAFTGSTEIGRVIQVAAGSSNLKRVTLELGGKSPNIIMSDADMDWAVEQAHFALFFNQGQCCCAGSRTFVQEDIYDEFVERSVARAKSRVVGNPFDSKTEQGPQVDETQFKKILGYINTGKQEGAKLLCGGGIAADRGYFIQPTVFGDVQDGMTIAKEEIFGPVMQILKFKTIEEVVGRANNSTYGLAAAVFTKDLDKANYLSQALQAGTVWVNCYDVFGAQSPFGGYKMSGSGRELGEYGLQAYTEVKTVTVKVPQKNS fold1_WT_idx001538 test +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MLRAAARFGPRLGRRLLSAAATQAVPAPNQQPEVFCNQIFINNEWHDAVSRKTFPTVNPSTGEVICQVAEGDKEDVDKAVKAARAAFQLGSPWRRMDASHRGRLLNRLADLIERDRTYLAALETLDNGKPYVISYLVDLDMVLKCLRYYAGWADKYHGKTIPIDGDFFSYTRHEPVGVCGQIIPWNFPLLMQAWKLGPALATGNVVVMKVAEQTPLTALYVANLIKEAGFPPGVVNIVPGFGPTAGAAIASHEDVDKVAFTGSTEIGRVIQVAAGSSNLKRVTLELGGKSPNIIMSDADMDWAVEQAHFALFFNQGQCCCAGSRTFVQEDIYDEFVERSVARAKSRVVGNPFDSKTEQGPQVDETQFKKILGYINTGKQEGAKLLCGGGIAADRGYFIQPTVFGDVQDGMTIAKEEIFGPVMQILKFKTIEEVVGRANNSTYGLAAAVFTKDLDKANYLSQALQAGTVWVNCYDVFGAQSPFGGYKMSGSGRELGEYGLQAYTEVKTVTVKVPQKNS fold1_WT_idx001540 test +nadh N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSSSGTPDLPVLLTDLKIQYTKIFINNEWHDSVSGKKFPVFNPATEEELCQVEEGDKEDVDKAVKAARQAFQIGSPWRTMDASERGRLLYKLADLIERDRLLLATMESMNGGKLYSNAYLNDLAGCIKTLRYCAGWADKIQGRTIPIDGNFFTYTRHEPIGVCGQIIPWNFPLVMLIWKIGPALSCGNTVVVKPAEQTPLTALHVASLIKEAGFPPGVVNIVPGYGPTAGAAISSHMDIDKVAFTGSTEVGKLIKEAAGKSNLKRVTLELGGKSPCIVLADADLDNAVEFAHHGVFYHQGQCCIAASRIFVEESIYDEFVRRSVERAKKYILGNPLTPGVTQGPQIDKEQYDKILDLIESGKKEGAKLECGGGPWGNKGYFVQPTVFSNVTDEMRIAKEEIFGPVQQIMKFKSLDDVIKRANNTFYGLSAGVFTKDIDKAITISSALQAGTVWVNCYGVVSAQCPFGGFKMSGNGRELGEYGFHEYTEVKTVTVKISQKNS fold1_WT_idx001545 test +5alpha-androstane-3alpha,17beta-diol CCC=O MSSPAQPAVPAPLANLKIQHTKIFINNEWHDSVSGKKFPVLNPATEEVICHVEEGDKADVDKAVKAARQAFQIGSPWRTMDASERGRLLNKLADLMERDRLLLATIEAINGGKVFANAYLSDLGGSIKALKYCAGWADKIHGQTIPSDGDIFTFTRREPIGVCGQIIPWNFPLLMFIWKIGPALSCGNTVVVKPAEQTPLTALHMASLIKEAGFPPGVVNIVPGYGPTAGAAISSHMDVDKVAFTGSTQVGKLIKEAAGKSNLKRVTLELGGKSPCIVFADADLDIAVEFAHHGVFYHQGQCCVAASRIFVEESVYDEFVRKSVERAKKYVLGNPLTQGINQGPQIDKEQHDKILDLIESGKKEGAKLECGGGRWGNKGFFVQPTVFSNVTDEMRIAKEEIFGPVQQIMKFKSIDDVIKRANNTTYGLAAGVFTKDLDRAITVSSALQAGVVWVNCYMILSAQCPFGGFKMSGNGRELGEHGLYEYTELKTVAMKISQKNS fold1_WT_idx001549 test +nadp+ CCCCCC=O MSVITEQNTYLNFINGEWVKSQSGDMVKVENPADVNDIVGYVQNSTAEDVERAVTAANEAKTAWRKLTGAERGQYLYKTADIMEQRLEEIAACATREMGKTLPEAKGETARGIAILRYYAGEGMRKTGDVIPSTDKDALMFTTRVPLGVVGVISPWNFPVAIPIWKMAPALVYGNTVVIKPATETAVTCAKIIACFEEAGLPAGVINLVTGPGSVVGQGLAEHDGVNAVTFTGSNQVGKIIGQAALARGAKYQLEMGGKNPVIVADDADLEAAAEAVITGAFRSTGQKCTATSRVIVQSGIYERFKEKLLQRTKDITIGDSLKEDVWMGPIASKNQLDNCLSYIEKGKQEGASLLIGGEKLENGKYQNGYYVQPAIFDNVTSEMTIAQEEIFGPVIALIKVDSIEEALNIANDVKFGLSASIFTENIGRMLSFIDEIDAGLVRINAESAGVELQAPFGGMKQSSSHSREQGEAAKDFFTAIKTVFVKP fold1_WT_idx001556 test +sn-glycerol 1-phosphate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MPFPVTTQGSQQTQPPQKHYGITSPISLAAPKETDCLLTQKLVETLKPFGVFEEEEELQRRILILGKLNNLVKEWIREISESKNLPQSVIENVGGKIFTFGSYRLGVHTKGADIDALCVAPRHVDRSDFFTSFYDKLKLQEEVKDLRAVEEAFVPVIKLCFDGIEIDILFARLALQTIPEDLDLRDDSLLKNLDIRCIRSLNGCRVTDEILHLVPNIDNFRLTLRAIKLAAKRHNIYSNILGFLGGVSWAMLVARTCQLYPNAIASTLVHKFFLVFSKWEWPNPVLLKQPEECNLNLPVWDPRVNPSDRYHLMPIITPAYPQQNSTYNVSVSTRMVMVEEFKQGLAITDEILLSKAEWSKLFEAPNFFQKYKHYIVLLASAPTEKQRLEWVGLVESKIRILVGSLEKNEFITLAHVNPQSFPAPKENPDKEEFRTMWVIGLVFKKTENSENLSVDLTYDIQSFTDTVYRQAINSKMFEVDMKIAAMHVKRKQLHQLLPSHVLQKKKKHSTEGVKLTPLNDSSLDLSMDSDNSMSVPSPTSAMKTSPLNSSGSSQGRNSPAPAVTAASVTNIQATEVSLPQINSSESSGGTSSESIPQTATQPAISSPPKPTVSRVVSSTRLVNPPPRPSGNAAAKIPNPIVGVKRTSSPHKEESPKKTKTEEDETSEDANCLALSGHDKTETKEQLDTETSTTQSETIQTATSLLASQKTSSTDLSDIPALPANPIPVIKNSIKLRLNR fold1_MD_idx001567 test +sn-glycerol 1-phosphate [Mg+2] MPFPVTTQGSQQTQPPQKHYGITSPISLAAPKETDCLLTQKLVETLKPFGVFEEEEELQRRILILGKLNNLVKEWIREISESKNLPQSVIENVGGKIFTFGSYRLGVHTKGADIDALCVAPRHVDRSDFFTSFYDKLKLQEEVKDLRAVEEAFVPAIKLCFDGIEIDILFARLALQTIPEDLDLRDDSLLKNLDIRCIRSLNGCRVTDEILHLVPNIDNFRLTLRAIKLWAKRHNIYSNILGFLGGVSWAMLVARTCQLYPNAIASTLVHKFFLVFSKWEWPNPVLLKQPEECNLNLPVWDPRVNPSDRYHLMPIITPAYPQQNSTYNVSVSTRMVMVEEFKQGLAITDEILLSKAEWSKLFEAPNFFQKYKHYIVLLASAPTEKQRLEWVGLVESKIRILVGSLEKNEFITLAHVNPQSFPAPKENPDKEEFRTMWVIGLVFKKTENSENLSVDLTYDIQSFTDTVYRQAINSKMFEVDMKIAAMHVKRKQLHQLLPSHVLQKKKKHSTEGVKLTPLNDSSLDLSMDSDNSMSVPSPTSAMKTSPLNSSGSSQGRNSPAPAVTAASVTNIQATEVSLPQINSSESSGGTSSESIPQTATQPAISSPPKPTVSRVVSSTRLVNPPPRPSGNAAAKIPNPIVGVKRTSSPHKEESPKKTKTEEDETSEDANCLALSGHDKTETKEQLDTETSTTQSETIQTATSLLASQKTSSTDLSDIPALPANPIPVIKNSIKLRLNR fold1_MD_idx001570 test +1-deoxy-d-xylulose 5-phosphate CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)/C=C/c1ccc(O)c(O)c1 MPVDVASPAGKTVCVTGAGGYIASWIVKILLERGYTVKGTVRNPDDPKNTHLRELEGGKERLILCKADLQDYEALKAAIDGCDGVFHTASPVTDDPEQMVEPAVNGAKFVINAAAEAKVKRVVITSSIGAVYMDPNRDPEAVVDESCWSDLDFCKNTKNWYCYGKMVAEQAAWETAKEKGVDLVVLNPVLVLGPPLQPTINASLYHVLKYLTGSAKTYANLTQAYVDVRDVALAHVLVYEAPSASGRYLLAESARHRGEVVEILAKLFPEYPLPTKCKDEKNPRAKPYKFTNQKIKDLGLEFTSTKQSLYDTVKSLQEKGHLAPPPPPPSASQESVENGIKIGS fold1_WT_idx001574 test +1-deoxy-d-xylulose 5-phosphate CCCCCCCC=O MATTNGAVENGQPDGKPPALPRPIRNLEVKFTKIFINNDWHESKSGRKFATYNPSTLEKICEVEEGDKPDVDKAVEAAQAAFQRGSPWRRLDALSRGQLLHQLADLVERDRAILATLETMDTGKPFLHAFFVDLEGCIKTFRYFAGWADKIQGRTIPTDDNVVCFTRHEPIGVCGAITPWNFPLLMLAWKLAPALCCGNTVVLKPAEQTPLTALYLASLIKEVGFPPGVVNIVPGFGPTVGAAISSHPQINKIAFTGSTEVGKLVREAASRSNLKRVTLELGGKNPCIVCADADLDLAVECAHQGVFFNQGQCCTAASRVFVEEQVYGEFVRRSVEFAKKRPVGDPFDAKTEQGPQIDQKQFDKILELIESGKKEGAKLECGGSAMEDRGLFIKPTVFSDVTDNMRIAKEEIFGPVQPILKFKNLEEVIKRANSTDYGLTAAVFTKNLDKALKLAAALESGTVWINCYNAFYAQAPFGGFKMSGNGRELGEYALAEYTEVKTVTIKLEEKNP fold1_WT_idx001578 test +1-deoxy-d-xylulose 5-phosphate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MPFPVTTQGSQQTQPPQKHYGITSPISLAAPKETDCLLTQKLVETLKPFGVFEEEEELQRRILILGKLNNLVKEWIREISESKNLPQSVIENVGGKIFTFGSYRLGVHTKGADIDALCVAPRHVDRSDFFTSFYDKLKLQEEVKDLRAVEEAFVPVIKLCFDGIEIDILFARLALQTIPEDLDLRDDSLLKNLDIRCIRSLNGCRVTDEILHLVPNIDNFRLTLRAIKLWAARHNIYSNILGFLGGVSWAMLVARTCQLYPNAIASTLVHKFFLVFSKWEWPNPVLLKQPEECNLNLPVWDPRVNPSDRYHLMPIITPAYPQQNSTYNVSVSTRMVMVEEFKQGLAITDEILLSKAEWSKLFEAPNFFQKYKHYIVLLASAPTEKQRLEWVGLVESKIRILVGSLEKNEFITLAHVNPQSFPAPKENPDKEEFRTMWVIGLVFKKTENSENLSVDLTYDIQSFTDTVYRQAINSKMFEVDMKIAAMHVKRKQLHQLLPSHVLQKKKKHSTEGVKLTPLNDSSLDLSMDSDNSMSVPSPTSAMKTSPLNSSGSSQGRNSPAPAVTAASVTNIQATEVSLPQINSSESSGGTSSESIPQTATQPAISSPPKPTVSRVVSSTRLVNPPPRPSGNAAAKIPNPIVGVKRTSSPHKEESPKKTKTEEDETSEDANCLALSGHDKTETKEQLDTETSTTQSETIQTATSLLASQKTSSTDLSDIPALPANPIPVIKNSIKLRLNR fold1_MD_idx001578 test +nadph CC(O)=N[C@H]1C(OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1O MTDTKQLFIEAGQSQLFHNWESLSRKDQEELLSNLEQISSKRSPAKLLEDCQNAIKFSLANSSKDTGVEISPLPPTSYESLIGNSKKENEYWRLGLEAIGKGEVAVILMAGAQGTRLGSSQPKGCYDIGLPSKKSLFQIQAEKLIRLQDMVKDKKVEIPWYIMTSGPTRAATEAYFQEHNYFGLNKEQITFFNQGTLPAFDLTGKHFLMKDPVNLSQSPDGNGGLYRAIKENKLNEDFDRRGIKHVYMYCVDNVLSKIADPVFIGFAIKHGFELATKAVRKRDAHESVGLIATKNEKPCVIEYSEISNELAEAKDKDGLLKLRAGNIVNHYYLVDLLKRDLDQWCENMPYHIAKKKIPAYDSVTGKYTKPTEPNGIKLEQFIFDVFDTVPLNKFGCLEVDRCKEFSPLKNGPGSKNDNPETSRLAYLKLGTSWLEDAGAIVKDGVLVEVSSKLSYAGENLSQFKGKVFDRSGIVLEK fold1_MD_idx001580 test +nadph CCC=O MSERVKVAILGSGNIGTDLMYKLLKNPGHMELVAVVGIDPKSEGLARARALGLEASHEGIAYILERPEIKIVFDATSAKAHVRHAKLLREAGKIAIDLTPAARGPYVVPPVNLKEHLDKDNVNLITCGGQATIPLVYAVHRVAPVLYAEMVSTVASRSAGPGTRQNIDEFTFTTARGLEAIGGAKKGKAIIILNPAEPPILMTNTVRCIPEDEGFDREAVVASVRAMEREVQAYVPGYRLKADPVFERLPTPWGERTVVSMLLEVEGAGDYLPKYAGNLDIMTASARRVGEVFAQHLLGKPVEEVVA fold1_WT_idx001584 test +nadph CC(O)=N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1O MLNNAMSVVILAAGKGTAMYSDLPKVLHTLAGKAMVQHVIDAANELGAAHVHLVYGHGGDLLKQALKDDNLNWVLQAEQLGTGHAMQQAAPFFADDEDILMLYGDVPLISVETLQRLRDAKPQGGIGLLTVKLDDPTGYGRITRENGKVTGIVEHKDATDEQRQIQEINTGILIANGADMKRWLAKLTNNNAQGEYYITDIIALAYQEGREIVAVHPQRLSEVEGVNNRLQLSRLERVYQSEQAEKLLLAGVMLRDPARFDLRGTLTHGRDVEIDTNVIIEGNVTLGHRVKIGTGCVIKNSVIGDDCEISPYTVVEDANLAAACTIGPFARLRPGAELLEGAHVGNFVEMKKARLGKGSKAGHLTYLGDAEIGDNVNIGAGTITCNYDGANKFKTIIGDDVFVGSDTQLVAPVTVGKGATIAAGTTVTRNVGENALAISRVPQTQKEGWRRPVKKK fold1_MD_idx001586 test +nadph CC(O)=N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1O MLNNAMSVVILAAGKGTRMYSDLPAVLHTLAGKAMVQHVIDAANELGAAHVHLVYGHGGDLLKQALKDDNLNWVLQAEQLGTGHAMQQAAPFFADDEDILMLYGDVPLISVETLQRLRDAKPQGGIGLLTVKLDDPTGYGRITRENGKVTGIVEHKDATDEQRQIQEINTGILIANGADMKRWLAKLTNNNAQGEYYITDIIALAYQEGREIVAVHPQRLSEVEGVNNRLQLSRLERVYQSEQAEKLLLAGVMLRDPARFDLRGTLTHGRDVEIDTNVIIEGNVTLGHRVKIGTGCVIKNSVIGDDCEISPYTVVEDANLAAACTIGPFARLRPGAELLEGAHVGNFVEMKKARLGKGSKAGHLTYLGDAEIGDNVNIGAGTITCNYDGANKFKTIIGDDVFVGSDTQLVAPVTVGKGATIAAGTTVTRNVGENALAISRVPQTQKEGWRRPVKKK fold1_MD_idx001587 test +pyruvate O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O MQFALALDTNSGPHQIRSCEGDGIDRLEKLSIGGRKQEKALRNRCFGGRVAATTQCILTSDACPETLHSQTQSSRKNYADANRVSAIILGGGTGSQLFPLTSTRATPAVPVGGCYRLIDIPMSNCFNSGINKIFVMSQFNSTSLNRHISRTYLEGGINFADGSVQVLAATQMPEEPAGWFQGTADSIRKFIWVLEDYYSHKSIDNIVILSGDQLYRMNYMELVQKHVEDDADITISCAPVDESRASKNGLVKIDHTGRVLQFFEKPKGADLNSMRVETNFLSYAIDDAQKYPYLASMGIYVFKKDALLDLLKSKYTQLHDFGSEILPRAVLDHSVQACIFTGYWEDVGTIKSFFDANLALTEQPSKFDFYDPKTPFFTAPRCLPPTQLDKCKMKYAFISDGCLLRECNIEHSVIGVCSRVSSGCELKDSVMMGADTYETEEEASKLLLAGKVPVGIGRNTKIRNCIIDMNARIGKNVVITNSKGIQEADHPEEGYYIRSGIVVILKNATINDGSVI fold1_MD_idx001589 test +pyruvate Cc1cc(C=O)ccc1O MSQRLAAYENMSLQLIAGEWRVGKAGRDLDVLDPFTQEKLLQIPLANREDLDEAYRSARQAQVAWAACGPSERAQVMLNAVRIFDERRDEIIDWIIRESGSTRIKAQIEWGAARAITQESASLPSRVHGRILASDVPGKESRVYREPLGVIGIISPWNFPLHLTARSLAPALALGNACVIKPASDTPVTGGLLLAHIFEEAGLPKGVLSVVVGSGSEIGDAFVEHEVPGFISFTGSTQVGRNIGRIAAGGEHLKHVALELGGNSPFVVLADADLDQAVNAAVVGKFLHQGQICMAINRIIVEDSVYDEFVNRYAERVKSLPYGDPSKPETVVGPVINAKQLAGLQDKIATAKSEGARVMVEGEAQGNVLPPHVFADVTADMEIAREEIFGPLVGIQRARDEAHALELANSSEYGLSSAVFTSSLERGVKFARGIRAGMTHINDIPVNDEPNAPFGGEKNSGLGRFNGDWAIEEFTTDHWITVQHAPRRYPF fold1_WT_idx001591 test +l-lactate N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MCRFLISTPFSRRRGERKAEAGRMARSVSYVSAAKLLAMARSNPRVAIIDVRDEERSYQAHIGGSHHFSSRSFAARLPELARATGDKDTVVFHCALSKVRGPSCAKMFSDYLSETKEESGTKNIMVLERGFNGWELSGQPVCRCTDAPCKGTCSPEEPEL fold1_WT_idx001610 test +nadh O=P(O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO MNKNKNIGIILAGGVGSRMGLGYPKQFSKIAGKTALEHTLAIFQEHKEIDEIIIVSERTSYRRIEDIVSKLDFSKVNRIIFGGKERSDSTLSAITALQDEPENTKLIIHDAVRPLLATEIISECIAKLDKYNAVDVAIPAVDTIVHVNNDTQEIIKIPKRAEYYQGQTPQAFKLGTLKKAYDIYTQGGIEGTCDCSIVLKTLPEERVGIVSGSETNIKLTRPVDLFIADKLFQSRSHFSLRNITSIDRLYDMKDQVLVVIGGSYGIGAHIIDIAKKFGIKTYSLSRSNGVDVGDVKSIEKAFAEIYAKEHKIDHIVNTAAVLNHKTLVSMSYEEILTSINVNYTGMINAVITAYPYLKQTHGSFLGFTSSSYTRGRPFYAIYSSAAAAVVNLTQAISEEWLPDNIKINCVNPERTKTPMRTKAFGIEPEGTLLDAKTVAFASLVVLASRETGNIIDVVLKDEEYITNILADLYK fold1_MD_idx001612 test +nadh N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1 MATTHLDVCAVVPAAGFGRRMQTECPKQYLSIGNQTILEHSVYALLAHPRVKRVVIAISPGDSRFAQLPLANHPQITVVDGGDERADSVLAGLKAAGDAQWVLVHDAAAPCLHQDDLARLLALSETSRTGGILAAPVRDTMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGAAITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT fold1_MD_idx001615 test +nad+ N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1 MATTHLDVCAVVPAAGFGRKMQTECPKQYLSIGNQTILEHSVHALLAHPRVKRVVIAISPGDSRFAQLPLANHPRITVVDGGEERADSVLAGLKAAGDAQWVLVHDAARPCLHQDDLARLLALSETSRTGGILAAPVRDTMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGATITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT fold1_MD_idx001619 test +3-acetylpyridine-adenine dinucleotide N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MVAELTALRDQIDEVDKALLNLLAKRLELVAEVGEVKSRFGLPIYVPEREASMLASRRAEAEALGVPPDLIEDVLRRVMRESYSSENDKGFKTLCPSLRPVVIVGGGGQMGRLFEKMLTLSGYQVRILEQHDWDRAADIVADAGMVIVSVPIHVTEQVIGKLPPLPKDCILVDLASVKNGPLQAMLVAHDGPVLGLHPMFGPDSGSLAKQVVVWCDGRKPEAYQWFLEQIQVWGARLHRISAVEHDQNMAFIQALRHFATFAYGLHLAEENVQLEQLLALSSPIYRLELAMVGRLFAQDPQLYADIIMSSERNLALIKRYYKRFGEAIELLEQGDKQAFIDSFRKVEHWFGDYAQRFQSESRVLLRQANDNRQ fold1_WT_idx001623 test +pyruvate N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1 MATTHLDVCAVVPAAGFGRRMQTECPKQYLSIGNQTILEHSVHALLAHPRVKRVVIAISPGDSRFAQLPLANHPQITVVDGGDERADSVLAGLKAAGDAQWVLVHDAARPCLHQDDLARLLALSETSRTGGILAAPVRDVMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGATITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT fold1_MD_idx001626 test +nadh CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@@H]1O MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAHVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY fold1_WT_idx001633 test +nadh N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1 MATTHLDVCAVVPAAGFGKRMQTECPKQYLSIGNQTILEHSVHALLAHPRVKRVVIAISPGDSRFAQLPLANHPQITVVDGGDERADSVLAGLKAAGDAQWVLVHDAARPCLHQDDLARLLALSETSRTGGILAAPVRDTMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGATITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT fold1_MD_idx001635 test +nadh N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1 MATTHLDVCAVVPAAGFGKRMQTECPKQYLSIGNQTILEHSVYALLAHPRVKRVVIAISPGDSRFAQLPLANHPQITVVDGGDERADSVLAGLKAAGDAQWVLVHDAARPCLHQDDLARLLALSETSRTGGILAAPVRDTMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGAAITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT fold1_MD_idx001636 test +nadh N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(O)n1 MKEFYLTVEQIGDSIFERYIDSNGRERTREVEYKPSLFAHCPESQATKYFDIYGKPCTRKLFANMRDASQWIKRMEDIGLEALGMDDFKLAYLSDTYNYEIKYDHTKIRVANFDIEVTSPDGFPEPSQAKHPIDAITHYDSIDDRFYVFDLLNSPYGNVEEWSIEIAAKLQEQGGDEVPSEIIDKIIYMPFDNEKELLMEYLNFWQQKTPVILTGWNVESFDIPYVYNRIKNIFGESTAKRLSPHRKTRVKVIENMYGSREIITLFGISVLDYIDLYKKFSFTNQPSYSLDYISEFELNVGKLKYDGPISKLRESNHQRYISYNIIDVYRVLQIDAKRQFINLSLDMGYYAKIQIQSVFSPIKTWDAIIFNSLKEQNKVIPQGRSHPVQPYPGAFVKEPIPNRYKYVMSFDLTSLYPSIIRQVNISPETIAGTFKVAPLHDYINAVAERPSDVYSCSPNGMMYYKDRDGVVPTEITKVFNQRKEHKGYMLAAQRNGEIIKEALHNPNLSVDEPLDVDYRFDFSDEIKEKIKKLSAKSLNEMLFRAQRTEVAGMTAQINRKLLINSLAGALGNVWFRYYDLRNATAITTFGQMALQWIERKVNEYLNEVCGTEGEAFVLYGDTDSIYVSADKIIDKVGESKFRDTNHWVDFLDKFARERMEPAIDRGFREMCEYMNNKQHLMFMDREAIAGPPLGSKGIGGFWTGKKRYALNVWDMEGTRYAEPKLKIMGLETQKSSTPKAVQKALKECIRRMLQEGEESLQEYFKEFEKEFRQLNYISIASVSSANNIAKYDVGGFPGPKCPFHIRGILTYNRAIKGNIDAPQVVEGEKVYVLPLREGNPFGDKCIAWPSGTEITDLIKDDVLHWMDYTVLLEKTFIKPLEGFTSAAKLDYEKKASLFDMFDF fold1_MD_idx001637 test +3-hydroxypyruvate N=c1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O3)c2[nH]1 MKEFYLTVEQIGDSIFERYIDSNGRERTREVEYKPSLFAHCPESQATKYFDIYGKPCTRKLFANMRDASQWIKRMEDIGLEALGMDDFKLAYLSDTYNYEIKYDHTKIRVANFDIEVTSPDGFPEPSQAKHPIDAITHYDSIDDRFYVFDLLNSPYGNVEEWSIEIAAKLQEQGGDEVPSEIIDKIIYMPFDNEKELLMEYLNFWQQKTPVILTGWNVESFAIPYVYNRIKNIFGESTAKRLSPHRKTRVKVIENMYGSREIITLFGISVLDYIDLYKKFSFTNQPSYSLDYISEFELNVGKLKYDGPISKLRESNHQRYISYNIIAVYRVLQIDAKRQFINLSLDMGYYAKIQIQSVFSPIKTWDAIIFNSLKEQNKVIPQGRSHPVQPYPGAFVKEPIPNRYKYVMSFDLTSLYPSIIRQVNISPETIAGTFKVAPLHDYINAVAERPSDVYSCSPNGMMYYKDRDGVVPTEITKVFNQRKEHAGYMLAAQRNGEIIKEALHNPNLSVDEPLDVDYRFDFSDEIKEKIKKLSAKSLNEMLFRAQRTEVAGMTAQINRKLLINSLYGALGNVWFRYYDLRNATAITTFGQMALQWIERKVNEYLNEVCGTEGEAFVLYGDTDSIYVSADKIIDKVGESKFRDTNHWVDFLDKFARERMEPAIDRGFREMCEYMNNKQHLMFMDREAIAGPPLGSKGIGGFWTGKKRYALNVWDMEGTRYAEPKLKIMGLETQKSSTPKAVQKALKECIRRMLQEGEESLQEYFKEFEKEFRQLNYISIASVSSANNIAKYDVGGFPGPKCPFHIRGILTYNRAIKGNIDAPQVVEGEKVYVLPLREGNPFGDKCIAWPSGTEITDLIKDDVLHWMDYTVLLEKTFIKPLEGFTSAAKLDYEKKASLFDMFDF fold1_MD_idx001646 test +pyruvate C=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MAFNSADINSFRDIWVFCEQREGKLINTDFELISEGRKLADERGSKLVGILLGHEVEEIAKELGGYGADKVIVCDHPELKFYTTDAYAKVLCDVVMEEKPEVILIGATNIGRDLGPRCAARLHTGLTADCTHLDIDMNKYVDFLSTSSTLDISSMTFPMEDTNLKMTRPAFGGHLMATIICPRFRPCMSTVRPGVMKKAEFSQEMAQACQVVTRHVNLSDEDLKTKVINIVKETKKIVDLIGAEIIVSVGRGISKDVQGGIALAEKLADAFGNGVVGGSRAVIDSGWLPADHQVGQTGKTVHPKVYVALGISGAIQHKAGMQDSELIIAVNKDETAPIFDCADYGITGDLFKIVPMMIDAIKEGKNA fold1_WT_idx001650 test +pyruvate O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1 MKEFYLTVEQIGDSIFERYIDSNGRERTREVEYKPSLFAHCPESQATKYFDIYGKPCTRKLFANMRDASQWIKRMEDIGLEALGMDDFKLAYLSDTYNYEIKYDHTKIRVANFDIEVTSPDGFPEPSQAKHPIDAITHYDSIDDRFYVFDLLNSPYGNVEEWSIEIAAKLQEQGGDEVPSEIIDKIIYMPFDNEKELLMEYLNFWQQKTPVILTGWNVESFAIPYVYNRIKNIFGESTAKRLSPHRKTRVKVIENMYGSREIITLFGISVLDYIDLYKKFSFTNQPSYSLDYISEFELNVGKLKYDGPISKLRESNHQRYISYNIIAVYRVLQIDAKRQFINLSLDMGYYAKIQIQSVFSPIKTWDAIIFNSLKEQNKVIPQGRSHPVQPYPGAFVKEPIPNRYKYVMSFDLTSLYPSIIRQVNISPETIAGTFKVAPLHDYINAVAERPSDVYSCSPNGMMYYKDRDGVVPTEITKVFNQRAEHKGYMLAAQRNGEIIKEALHNPNLSVDEPLDVDYRFDFSDEIKEKIKKLSAKSLNEMLFRAQRTEVAGMTAQINRKLLINSLYGALGNVWFRYYDLRNATAITTFGQMALQWIERKVNEYLNEVCGTEGEAFVLYGDTDSIYVSADKIIDKVGESKFRDTNHWVDFLDKFARERMEPAIDRGFREMCEYMNNKQHLMFMDREAIAGPPLGSKGIGGFWTGKKRYALNVWDMEGTRYAEPKLKIMGLETQKSSTPKAVQKALKECIRRMLQEGEESLQEYFKEFEKEFRQLNYISIASVSSANNIAKYDVGGFPGPKCPFHIRGILTYNRAIKGNIDAPQVVEGEKVYVLPLREGNPFGDKCIAWPSGTEITDLIKDDVLHWMDYTVLLEKTFIKPLEGFTSAAKLDYEKKASLFDMFDF fold1_MD_idx001650 test +2-oxoadipate CCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MRIYVCVKQVPDTSGKVAVNPDGTLNRASMAAIINPDDMSAIEQALKLKDETGCQVTALTMGPPPAEGMLREIIAMGADDGVLISAREFGGSDTFATSQIISAAIHKLGLSNEDMIFCGRQAIDGDTAQVGPQIAEKLSIPQVTYGAGIKKSGDLVLVKRMLEDGYMMIEVETPCLITCIQDKAVKPRYMTLNGIMECYSKPLLVLDYEALKDEPLIELDTIGLKGSPTNIFKSFTPPQKGVGVMLQGTDKEKVEDLVDKLMQKHVI fold1_WT_idx001652 test +co2+ O=P(O)(O)OCC(O)COP(=O)(O)OCC(O)CO MSLVVDTNKRKQKGKSFYTEEQKKVMIENTVIKCILKSLKNNLGSLELLISIDSEHQFLEDYQLFLKLKERRSGTESEFPLQNTGSLEYKTEINAHVLPMPVEMGQTYDFYVEFRKKYEDAEQEPLLKRLSAEVNSIERAFHVDQTTELLILPYTTDKGNFSIKVKREAKIIRFDQIEISSEEISITGYAGYLSSENQYRIKNLNLILKKGGETPIEEKFPIKLERKTHGLENMRADGFVPELYDFEVKVPLKEIPFSNEKRYVYRLFMEYICNDDEGTDIQFNSTALVLGDRKNKLKGLVSIIKTNNAPVRYEVFKKKKKQTLGIRVNDYSLKTRMKYFIKGKKKRLVSKIKKITKMRNKLITKTYKSLFMMASRMPVKRKTVIFESFNGKQYSCNPRAIYEYMRENHPEYKMYWSVNKQYSAPFDEKGIPYINRLSLKWLFAMARAEYWVVNSRLPLWIPKPSHTTYLQTWHGTPLKRLAMDMEEVHMPGTNTKKYKRNFIKEASNWDYLISPNGYSTEIFTRAFQFNKTMIESGYPRNDFLHNDNNEETISLIKSRLNIPRDKKVILYAPTWRDDQFYAKGRYKFDLDLDLHQLRQELGNEYIVILRMHYLVAENFDLGPFEGFAYDFSAYEDIRALYMVSDLLITDYSSVFFDFANLKRPMLFFVPDIETYRDKLRGFYFDFEKEAPGPLVKTTEETIEAIKQISSPDYKLPVSFGPFYDKFCYLESGRSSEKVVNTVFKAE fold1_MD_idx001655 test +pyruvate [Mg+2] MVFPAKRFCLVPSMEGVRWAFSCGTWLPSRAEWLLAVRSIQPEEKERIGQFVFARDAKAAMAGRLMIRKLVAEKLNIPWNHIRLQRTAKGKPVLAKDSSNPYPNFNFNISHEGDYAVLAAEPELQVGIDIMKTSFPGRGSIPEFFHIMKRKFTNKEWETIRSFKDEWTQLDMFYRNWALKQSFIKAIGVGLGFELQRLEFDLSPLNLDIGQVYKETRLFLDGEEEKEWAFEESKIDEHHFVAVALRKPDGSRHQDVPSQDDSKPTQRQFTILNFNDLMSSAVPMTPEDPSFWDCFCFTEEIPIRNGTKS fold1_MD_idx001659 test +pyruvate [Na+] MNHSLKPWNTFGIDHNAQHIVCAEDEQQLLNAWQYATAEGQPVLILGEGSNVLFLEDYRGTVIINRIKGIEIHDEPDAWYLHVGAGENWHRLVKYTLQEGMPGLENLALIPGCVGSSPIQNIGAYGVELQRVCAYVDSVELATGKQVRLTAKECRFGYRDSIFKHEYQDRFAIVAVGLRLPKEWQPVLTYGDLTRLDPTTVTPQQVFNAVCHMRTTKLPDPKVNGNAGSFFKNPVVSAETAKALLSQFPTAPNYPQADGSVKLAAGWLIDQCQLKGMQIGGAAVHRQQALVLINEDNAKSEDVVQLAHHVRQKVGEKFNVWLEPEVRFIGASGEVSAVETIS fold1_WT_idx001661 test +pyruvate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MNHSLKPWNTFGIDHNAQHIVCAEDEQQLLNAWQYATAEGQPVLILGEGSNVLFLEDYRGTVIINRIKGIEIHDEPDAWYLHVGAGENWHRLVKYTLQEGMPGLENLALIPGCVGSSPIQNIGAYGVELQRVCAYVDSVELATGKQVRLTAKECRFGYRDSIFKHEYQDRFAIVAVGLRLPKEWQPVLTYGDLTRLDPTTVTPQQVFNAVCHMRTTKLPDPKVNGNAGSFFKNPVVSAETAKALLSQFPTAPNYPQADGSVKLAAGWLIDQCQLKGMQIGGAAVHRQQALVLINEDNAKSEDVVQLAHHVRQKVGEKFNVWLEPEVRFIGASGEVSAVETIS fold1_WT_idx001662 test +nadh Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O MNSELDYYEKFEEVHGILMYKDFVKYWDNVEAFQARPDDLVIATYPKSGTTWVSEIVYMIYKEGDVEKCKEDVIFNRIPFLECRKENLMNGVKQLDEMNSPRIVKTHLPPELLPASFWEKDCKIIYLCRNAKDVAVAFYYFFLMVAGHPNPGSFPEFVEKFMQGQVPYGSWYKHVKSWWEKGKSPRVLFLFYEDLKEDIRKEVIKLIHFLERKPSEELVDRIIHHTSFQEMKNNPSTNYTTLPDEIMNQKLSPFMRKGITGDWKNHFTVALNEKFDKHYEQQMKESTLKFRTEI fold1_MD_idx001670 test +nadh O=C([O-])CCC(=O)[O-] MQTFQADLAIVGAGGAGLRAAIAAAQANPNAKIALISKVYPMRSHTVAAEGGSAAVAQDHDSFEYHFHDTVAGGDWLCEQDVVDYFVHHCPTEMTQLELWGCPWSRRPDGSVNVRRFGGMKIERTWFAADKTGFHMLHTLFQTSLQFPQIQRFDEHFVLDILVDDGHVRGLVAMNMMEGTLVQIRANAVVMATGGAGRVYRYNTNGGIVTGDGMGMALSHGVPLRDMEFVQYHPTGLPGSGILMTEGCRGEGGILVNKNGYRYLQDYGMGPETPLGEPKNKYMELGPRDKVSQAFWHEWRKGNTISTPRGDVVYLDLRHLGEKKLHERLPFICELAKAYVGVDPVKEPIPVRPTAHYTMGGIETDQNCETRIKGLFAVGECSSVGLHGANRLGSNSLAELVVFGRLAGEQATERAATAGNGNEAAIEAQAAGVEQRLKDLVNQDGGENWAKIRDEMGLAMEEGCGIYRTPELMQKTIDKLAELQERFKRVRITDTSSVFNTDLLYTIELGHGLNVAECMAHSAMARKESRGAHQRLDEGCTERDDVNFLKHTLAFRDADGTTRLEYSDVKITTLPPAKRVYGGEADAADKAEAANKKEKANG fold1_WT_idx001670 test +3-hydroxypyruvate O=C([O-])/C=C/C(=O)[O-] MLNAARGLAIRLSTRRALSYSGPCCAAKTSNIAEYKVVDHAFDAVVVGAGGAGLRAAMGLSEGGLKTAVITKLFPTRSHTVAAQGGVNAALGNMNPDDWRWHFYDTVKGSDWLGDQDAIHYMTREAVRAVIELENYGMPFSRTADGKIYQRAFGGQSNDFGRGGQAHRTCCVADRTGHSMLHTLYGSSLQYNCQYFIEFFALDLIMDKGACVGVVAMDLEDGTIHRFRSKNTVLATGGYGRAFFSCTSAHTCTGDGTALATRAGIGNSDMEFVQFHPTGIYGAGCLITEGSRGEGGFLVNSKGERFMERYAPNAKDLASRDVVSRAMTVEIMEGRGVGPEKDHIYLQLHHLPVEQLLTRLPGISETAKIFAGVDVAKEPIPVIPTVHYNMGGVPTNYMGQVLKYTRAKGDQLVPGLYAAGEAAAHSVHGANRLGANSLLDLVIFGRACALSILKNTKPGETPPDLPANAGEASIANLDKMRHANGDIPTAELRLQMQKTMQKHAAVFRRGDILAEGVEKMKGLYKDLKHLKTTDRGLVWNSDLIETLELQNLMLNAMQTIVAAENRKESRGAHARDDFPNRIDEYDYSKPLEGQVKKPIDQHWRKHSIIYQEPETGKVTLDYRPVIDKTLDKSETDWVPPKVRSY fold1_WT_idx001674 test +3-hydroxypyruvate CCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MAATLLARACGLVRGAPWPWGWRRLHTVYQSVELPETHQMLRQTCRDFAEKELFPIAAQVDKEHRFPAAQVKKMGELGLMAMNVPEELSGAGLDYLAYSIAMEEISRGCASTGVIMSVNNSLYLGPILKFGTKEQKQQWVAPFTSGDKIGCFALSEPGNGSDAGAAATTARADGDSWVLSGTKAWITNAWEASAVVVFASTDRSLHNKGISAFLVPMPTPGLTLGKKEDKLGIRASSTANLIFEDRRIPKDSLLGEPGLGFKIAMQTLDTGRIGIASQALGIAQAALDCAVTYAENRSAFGAPLTKLQAIQFKLADMALALESARLLTWRAAMLKDNKKPFTKEAAMAKLAASEAATAITHQAMQILGGMGYVKEMPAERHYRDARITEIYEGTSEIQRLVVAGHLLKSYRS fold1_WT_idx001684 test +nad+ CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CCC(=O)O MTERIRNVALRSKVCPAETASELIKHGDVVGTSGFTGAGYPKEVPKALAQRMEAAHDRGEKYQISLITGASTGPQLDGELAKANGVYFRSPFNTDATMRNRINAGETEYFDNHLGQVAGRAVQGNYGKFNIALVEATAITEDGGIVPTSSVGNSQTFLNLAEKVIIEVNEWQNPMLEGIHDIWDGNVSGVPTRDIVPIVRADQRVGGPVLRVNPDKIAAIVRTNDRDRNAPFAAPDETAKAIAGYLLDFFGHEVKQNRLPPSLLPLQSGVGNVANAVLEGLKEGPFENLVGYSEVIQDGMLAMLDSGRMRIASASSFSLSPEAAEEINNRMDFFRSKIILRQQDVSASPGIIRRLGCIAMNGMIEADIYGNVNSTRVMGSKMMNGIGGSGDFARSSYLSIFLSPSTAKGGKISAIVPMAAHVDHIMQDAQIFVTEQGLADLRGLSPVQRAREIISKCAHPDYRPMLQDYFDRALKNSFGKHTPHLLTEALSWHQRFIDTGTMLPS fold1_MD_idx001686 test +3-hydroxypyruvate CCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MAAALLARASGPARRALCPRAWRQLHTIYQSVELPETHQMLLQTCRDFAEKELFPIAAQVDKEHLFPAAQVKKMGGLGLLAMDVPEELGGAGLDYLAYAIAMEEISRGCASTGVIMSVNNSLYLGPILKFGSKEQKQAWVTPFTSGDKIGCFALSEPGNGSDAGAASTTARAEGDSWVLNGTKAWITNAWEASAAVVFASTDRALQNKGISAFLVPMPTPGLTLGKKEDKLGIRGSSTANLIFEDCRIPKDSILGEPGMGFKIAMQTLDMGRIGIASQALGIAQTALDCAVNYAENRMAFGAPLTKLQVIQFKLADMALALESARLLTWRAAMLKDNKKPFIKEAAMAKLAASEAATAISHQAIQILGGMGYVTEMPAERHYRDARITEIYEGTSEIQRLVIAGHLLRSYRS fold1_WT_idx001687 test +d-lactate C=CC[N+](C)(C)c1ccc(CCC(=O)CCc2ccc([N+](C)(C)CC=C)cc2)cc1 MRPPQCLLHTPSLASPLLLLLLWLLGGGVGAEGREDAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPGGTGGNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDALSDTPEALINAGDFHGLQVLVGVVKDEGSYFLVYGAPGFSKDNESLISRAEFLAGVRVGVPQVSDLAAEAVVLHYTDWLHPEDPARLREALSDVVGDHNVVCPVAQLAGRLAAQGARVYAYVFEHRASTLSWPLWMGVPHGYEIEFIFGIPLDPSRNYTAEEKIFAQRLMRYWANFARTGDPNEPRDPKAPQWPPYTAGAQQYVSLDLRPLEVRRGLRAQACAFWNRFLPKLLSATDTLDEAERQWKAEFHRWSSYMVHWKNQFDHYSKQDRCSDL fold1_MD_idx001694 test +nadh O=C(O)Cc1cccc2ccccc12 MEMLEEHRCFEGWQQRWRHDSSTLNCPMTFSIFLPPPRDHTPPPVLYWLSGLTANDENFTTKAGAQRVAAELGIVLVMPDTSPRGEKVANDDGYDLGQGAGFYLNATQPPWATHYRMYDYLRDELPALVQSQFNVSDRCAISGHSMGGHGALIMALKNPGKYTSVSAFAPIVNPCSVPWGIKAFSSYLGEDKNAWLEWDSCALMYASNAQDAIPTLIDQGDNDQFLADQLQPAVLAEAARQKAWPMTLRIQPGYDHSYYFIASFIEDHLRFHAQYLLK fold1_MD_idx001700 test +d-lactate CCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MAARLLLRSLRVLSARSATLPPPSARCSHSGAEARLETPSAKKLTDIGIRRIFSSEHDIFRESVRKFFQEEVIPYHEEWEKAGEVSRELWEKAGKQGLLGINIAEKHGGIGGDLLSTAVTWEEQAYSNCTGPGFSLHSDIVMPYIANYGTKEQIEQFIPQMTAGKCIGAIAMTEPGAGSDLQGVRTNAKRSGSDWILNGSKVFITNGWLSDLVIVVAVTNREARSPAHGISLFLVENGMKGFIKGKKLHKMGMKAQDTAELFFEDVRLPASALLGEENKGFYYLMQELPQERLLIADLAISACEFMFEETRNYVRQRKAFGKTVAHIQTVQHKLAELKTNICVTRAFVDSCLQLHETKRLDSASASMAKYWASELQNTVAYQCVQLHGGWGYMWEYPIAKAYVDARVQPIYGGTNEIMKELIARQIVSDS fold1_WT_idx001711 test +quinate Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C MAARLLLRSLRVLSARSATLPPPSARCSHSGAEARLETPSAKKLTDIGIRRIFSSEHDIFRESVRKFFQEEVIPYHEEWEKAGEVSRELWEKAGKQGLLGINIAEKHGGIGGDLLSTAVTWEEQAYSNCTGPGFSLHSDIVMPYIANYGTKEQIEQFIPQMTAGKCIGAIAMTEPGAGSDLQGVRTNAKRSGSDWILNGSKVFITNGWLSDLVIVVAVTNREARSPAHGISLFLVENGMKGFIKGKKLHKMGMKAQDTAELFFEDVRLPASALLGEENKGFYYLMQELPQERLLIADLAISACEFMFEETRNYVRQRKAFGKTVAHIQTVQHKLAELKTNICVTRAFVDSCLQLHETKRLDSASASMAKYWASELQNTVAYQCVQLHGGWGYMWEYPIAKAYVDARVQPIYGGTNEIMKELIARQIVSDS fold1_WT_idx001712 test +nad+ CCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MLRSCAARLRTLGALCLPPVGRRLPGSEPRPELRSFSSEVILKDCSVPNPSWNKDLRLLFDQFMKKCEDGSWKRLPSYKRTPTEWIQDFKTHFLDPKLMKEEQMSQAQLFTRSFDDGLGFEYVMFYNDIEKRMVCLFQGGPYLEGPPGFIHGGAIATMIDATVGMCAMMAGGIVMTANLNINYKRPIPLCSVVMINSQLDKVEGRKFFVSCNVQSVDEKTLYSEATSLFIKLNPAKSLT fold1_MD_idx001714 test +nad+ CCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MAAGFGRCCRVLRSISRFHWRSQHTKANRQREPGLGFSFEFTEQQKEFQATARKFAREEIIPVAAEYDKTGEYPVPLIRRAWELGLMNTHIPENCGGLGLGTFDACLISEELAYGCTGVQTAIEGNSLGQMPIIIAGNDQQKKKYLGRMTEEPLMCAYCVTEPGAGSDVAGIKTKAEKKGDEYIINGQKMWITNGGKANWYFLLARSDPDPKAPANKAFTGFIVEADTPGIQIGRKELNMGQRCSDTRGIVFEDVKVPKENVLIGDGAGFKVAMGAFDKTRPVVAAGAVGLAQRALDEATKYALERKTFGKLLVEHQAISFMLAEMAMKVELARMSYQRAAWEVDSGRRNTYYASIAKAFAGDIANQLATDAVQILGGNGFNTEYPVEKLMRDAKIYQIYEGTSQIQRLIVAREHIDKYKN fold1_WT_idx001716 test +nad+ O=C([O-])/C=C/C(=O)[O-] MTASLTTKFLNNTYENPFMNASGVHCMTTQELDELANSKAGAFITKSATTLEREGNPEPRYISVPLGSINSMGLPNEGIDYYLSYVLNRQKNYPDAPAIFFSVAGMSIDENLNLLRKIQDSEFNGITELNLSCPNVPGKPQVAYDFDLTKETLEKVFAFFKKPLGVKLPPYFDFAHFDIMAKILNEFPLAYVNSINSIGNGLFIDVEKESVVVKPKNGFGGIGGEYVKPTALANVRAFYTRLRPEIKVIGTGGIKSGKDAFEHLLCGASMLQIGTELQKEGVKIFERIEKELKDIMEAKGYTSIDQFRGKLNSI fold1_WT_idx001723 test +nadph CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccc(O)cc1 MARSITMQQRIEFGDCDPAGIVWFPNYHRWLDAASRNYFIKCGLPPWRQTVVERGIVGTPIVSCNASFVCTASYDDVLTIETCIKEWRRASFVQRHSVSRTTPGGDVQLVMRADEIRVFAMNDGERLRAIEVPADYIELCS fold1_MD_idx001725 test +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MANQRMLGFVHTAQRMPDKRPAAERRQDFAEIYARFSDERANEQANRCSQCGVPFCQVHCPVSNNIPDWLKLTSEGRLEEAYEVSQATNNFPEICGRICPQDRLCEGNCVIEQSTHGAVTIGSVEKYINDTAWDQGWVKPRTPSRELGLSVGVIGAGPAGLAAAEELRAKGYEVHVYDRYDRMGGLLVYGIPGFKLEKSVVERRVKLLADAGVIYHPNFEVGRDASLPELRRKHVAVLVATGVYKARDIKAPGSGLGNIVAALDYLTTSNKVSLGDTVEAYENGSLNAAGKHVVVLGGGDTAMDCVRTAIRQGATSVKCLYRRDRKNMPGSQREVAHAEEEGVEFIWQAAPEGFTGDTVVTGVRAVRIHLGVADATGRQTPQVIEGSEFTVQADLVIKALGFEPEDLPNAFDEPELKVTRWGTLLVDHRTKMTNMDGVFAAGDIVRGASLVVWAIRDGRDAAEGIHAYAKAKAEAPVAVAAE fold1_WT_idx001726 test +1,5-anhydro-d-fructose O=C(O)C(=O)Cc1ccccc1 MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE fold1_WT_idx001734 test +l-homoserine O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1 MNLSLSDLHRQVSRLVQQESGDCTGKLRGNVAANKETTFQGLTIASGARESEKVFAQTVLSHVANIVLTQEDTAKLLQSTVKHNLNNYELRSVGNGNSVLVSLRSDQMTLQDAKVLLEAALRQESGARGHVSSHSHSVLHAPGTPVREGLRSHLDPRTPPLPPRERPHTSGHHGAGEARATAPSTVSPYGPEARAELSSRLTTLRNTLAPATNDPRYLQACGGEKLNAFRDIQCCRQTAVRADLNANYIQVGNTRTIACQYPLQSQLESHFRMLAENRTPVLAVLASSSEIANQRFGMPDYFRQSGTYGSITVESKMTQQVGLGDGIMADMYTLTIREAGQKTISVPVVHVGNWPDQTAVSSEVTKALASLVDQTAETKRNMYESKGSSAVADDSKLRPVIHCRAGVGRTAQLIGAMCMNDSRNSQLSVEDMVSQMRVQRNGIMVQKDEQLDVLIKLAEGQGRPLLNS fold1_MD_idx001737 test +nadph O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1 MNLSLSDLHRQVSRLVQQESGDCTGKLRGNVAANKETTFQGLTIASGARESEKVFAQTVLSHVANIVLTQEDTAKLLQSTVKHNLNNYELRSVGNGNSVLVSLRSDQMTLQDAKVLLEAALRQESGARGHVSSHSHSVLHAPGTPVREGLRSHLDPRTPPLPPRERPHTSGHHGAGEARATAPSTVSPYGPEARAELSSRLTTLRNTLAPATNDPRYLQACGGEKLNRFRDIQCCRQTAVRADLNANYIQVGNTRTIACQYPLQSQLESHFRMLAENRTPVLAVLASSSEIANQRFGMPDYFRQSGTYGSITVESKMTQQVGLGDGIMADMYTLTIREAGQKTISVPVVHVGNWPDQTAVSSEVTKALASLVDQTAETKRNMYESKGSSAVADDSKLRPVIHCRAGVGRTAQLIGAMCMNDSRNSQLSVEDMVSQMAVQRNGIMVQKDEQLDVLIKLAEGQGRPLLNS fold1_MD_idx001738 test +nad+ O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1 MNLSLSDLHRQVSRLVQQESGDCTGKLRGNVAANKETTFQGLTIASGARESEKVFAQTVLSHVANIVLTQEDTAKLLQSTVKHNLNNYELRSVGNGNSVLVSLRSDQMTLQDAKVLLEAALRQESGARGHVSSHSHSVLHAPGTPVREGLRSHLDPRTPPLPPRERPHTSGHHGAGEARATAPSTVSPYGPEARAELSSRLTTLRNTLAPATNDPRYLQACGGEKLNRFRDIQCCRQTAVRADLNANYIQVGNTRTIACQYPLQSQLESHFRMLAENRTPVLAVLASSSEIANQRFGMPDYFRQSGTYGSITVESKMTQQVGLGDGIMADMYTLTIREAGQKTISVPVVHVGNWPDQTAVSSEVTKALASLVDQTAETKRNMYESKGSSAVADDSKLRPVIHCRAGVGRTAQLIGAMCMNDSRNSQLSVEDMVSQMRVQRNGIMVEKDEQLDVLIKLAEGQGRPLLNS fold1_MD_idx001743 test +5alpha-androstane-3alpha-ol-17-one CCOP(=O)(OCC)Oc1ccc([N+](=O)[O-])cc1 MQTRRVVLKSAAAAGTLLGGLAGCASVAGSIGTGDRINTVRGPITISEAGFTLTHEHICGSSAGFLRAWPEFFGSRKALAEKAVRGLRRARAAGVRTIVDVSTFDIGRDVSLLAEVSRAADVHIVAATGLWFDPPLSMRLRSVEELTQFFLREIQYGIEDTGIRAGIIKVATTGKATPFQELVLKAAARASLATGVPVTTHTAASQRDGEQQAAIFESEGLSPSRVCIGHSDDTDDLSYLTALAARGYLIGLDNIPHSAIGLEDNASASALLGIRSWQTRALLIKALIDQGYMKQILVSNDWLFGFSSYVTNIMDVMDRVNPDGMAFIPLRVIPFLREKGVPQETLAGITVTNPARFLSPTLRAS fold1_MD_idx001760 test +5alpha-pregnan-3alpha,20alpha-diol CC(O)=N[C@@H]1[C@@H](O)C[C@](Oc2ccc3c(C)cc(=O)oc3c2)(C(=O)O)O[C@H]1C(O)[C@H](O)CO MLPSTVQTLTLLLTSGGVLLSLYVSASLSYLLYSDVLLKFSSTKTTAPTMSLECTNASNAQTVNHSATKEMTFPPPEPEWTYPRLSCQGSTFQKALLISPHRFGEIKGNSAPLIIREPFVACGPKECRHFALTHYAAQPGGYYNGTRKERNKLRHLVSVKLGKIPTVENSIFHMAAWSGSACHDGREWTYIGVDGPDNDALVKIKYGEAYTDTYHSYAHNILRTQESACNCIGGDCYLMITDGSASGISKCRFLKIREGRIIKEILPTGRVEHTEECTCGFASNKTIECACRDNSYTAKRPFVKLNVETDTAEIRLMCTKTYLDTPRPDDGSIAGPCESNGDKWLGGIKGGFVHQRMASKIGRWYSRTMSKTNRMGMELYVKYDGDPWTDSDALTLSGVMVSIEEPGWYSFGFEIKDKKCDVPCIGIEMVHDGGKDTWHSAATAIYCLMGSGQLLWDTVTGVDMAL fold1_MD_idx001767 test +20alpha-hydroxy-5beta-pregnan-3-one N[C@H](CCC(=O)O)C(=O)O MTPKIAIIGEGVIGCSTALQVAQAVPDARVTVLSDRPFEQTCSFGPAGLFRIDDIANREFGKSTFDWFAHLHRTEKGDKTGVKLLSGHIQSDSKERLEQQQKAYGDIVYNFRFLEKREILDLFPNPSEHCIHYTAFASEGNKYVPYLKFQCQARGVEFLHRKVRDLEELANEGYDVIVNCAGLSGGTLAGDDDSVYPIRGVVLDVEAHWHKHFNYKDFITFTIPKENSVVIGSVKQENRWDLEITDVDRKDILERYVALHPAMREPKILGEWSGLRPARKTIRIEKVEKKSEKSGKKYTVVHHYGHGGNGFTLGWGTAVEATKLVKSALNSSKL fold1_WT_idx001774 test +nadp+ COc1ccc2c(c1)O[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N2O MALLAAATLNPTTHLSLRSRAGRNSENLWLRSAASSQKSKGRFCNLTIRAGTPSKPAEPIGPVFTKLKPWQIPKRDWFDKDFLFGASTSAYQIEGAWNEDGKGPSTWDHFCHTYPERISDRTNGDVAANSYHLYEEDVKALKDMGMKVYRFSIAWSRILPDGTGKVNQAGIDYYNKLINSLIDNDIVPYVTIWHWDTPQALEDKYGGFLNRKIVDDYKQFAEVCFKNFGDRVKNWFTFNEPHTYCCFSYGEGIHAPGRCSPGMDCAVPKGDSLREPYTAGHHILLAHAEAVELFKACYNKHGDSKIGMAFDVMGYEPFQDSFLDDQARERSIDYNLGWFLEPVVRGDYPFSMRSLIGDRLPKFTKEEQEKLASSCDIMGLNYYTSRFSKHIDISSDFTPKLNTDDAYASSETKGSDGNDIGPITGTYWIYMYPKGLTDLLLIMKEKYGNPPIFITENGIADVDFDPTMTDPLDDWKRLDYLQRHISAVKDAIDQGADVRGHFTWGLIDNFEWSLGYSSRFGLVYIDKKDGNKRKLKKSAKWFAKFNSVPKRLLKTTNNNATVTVTSVSV fold1_MD_idx001776 test +nadp+ N=C(N)NCCC[C@H](N)C(=O)O MNVFFMFSLLFLAALGSCADDRNPLAECFQENDYEEFLEIARNGLKATSNPKHVVIVGAGMAGLSAAYVLAGAGHQVTVLEASERPGGRVRTYRNEEAGWYANLGPMRLPEKHRIVREYIRKFDLRLNEFSQENDNAWYFIKNIRKKVGEVKKDPGLLKYPVKPSEAGKSAGQLYEESLGKVVEELKRTNCSYILNKYDTYSTKEYLIKEGDLSPGAVDMIGDLLNEDSGYYVSFIESLKHDDIFAYEKRFDEIVDGMDKLPTAMYRDIQDKVHFNAQVIKIQQNDQKVTVVYETLSKETPSVTADYVIVCTTSRAVRLIKFNPPLLPKKAHALRSVHYRSGTKIFLTCTTKFWEDDGIHGGKSTTDLPSRFIYYPNHNFTNGVGVIIAYGIGDDANFFQALDFKDCADIVFNDLSLIHQLPKKDIQSFCYPSVIQKWSLDKYAMGGITTFTPYQFQHFSDPLTASQGRIYFAGEYTAQAHGWIDSTIKSGLRAARDVNLASENPSGIHLSNDNEL fold1_WT_idx001790 test +nadp+ CCCC[C@H](N)C(=O)O MNVFFMFSLLFLAALGSCADDRNPLAECFQENDYEEFLEIARNGLKATSNPKHVVIVGAGMAGLSAAYVLAGAGHQVTVLEASERPGGRVRTYRNEEAGWYANLGPMRLPEKHRIVREYIRKFDLRLNEFSQENDNAWYFIKNIRKKVGEVKKDPGLLKYPVKPSEAGKSAGQLYEESLGKVVEELKRTNCSYILNKYDTYSTKEYLIKEGDLSPGAVDMIGDLLNEDSGYYVSFIESLKHDDIFAYEKRFDEIVDGMDKLPTAMYRDIQDKVHFNAQVIKIQQNDQKVTVVYETLSKETPSVTADYVIVCTTSRAVRLIKFNPPLLPKKAHALRSVHYRSGTKIFLTCTTKFWEDDGIHGGKSTTDLPSRFIYYPNHNFTNGVGVIIAYGIGDDANFFQALDFKDCADIVFNDLSLIHQLPKKDIQSFCYPSVIQKWSLDKYAMGGITTFTPYQFQHFSDPLTASQGRIYFAGEYTAQAHGWIDSTIKSGLRAARDVNLASENPSGIHLSNDNEL fold1_WT_idx001791 test +nadh O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 MAFPAGFGWAAATAAYQVEGGWDADGKGPCVWDTFTHQGGERVFKNQTGDVACGSYTLWEEDLKCIKQLGLTHYRFSLSWSRLLPDGTTGFINQKGIDYYNKIIDDLLKNGVTPIVTLYHFDLPQTLEDQGGWLSEAIIESFDKYAQFCFSTFGDRVKQWITINEANYLSVMSYDLGMFPPGIPHFGTGGYQAAHNLIKAHARSWHSYDSLFRKKQKGMVSLSLFAVWLEPADPNSVSDQEAAKRAITFHLDLFAKPIFIDGDYPEVVKSQIASMSQKQGYPSSRLPEFTEEEKKMIKGTADFFAVQYYTTRLIKYQENKKGELGILQDAEIEFFPDPSWKNVDWIYVVPWGVCKLLKYIKDTYNNPVIYITENGFPQSDPAPLDDTQRWEYFRQTFQELFKAIQLDKVNLQVYCAWSLLDNFEWNQGYSSRFGLFHVDFEDPARPRVPYTSAKEYAKIIRNNGLEAHL fold1_MD_idx001793 test +oxaloacetate O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 MAFPAGFGWAAATAAYQVEGGWDADGKGPCVWDTFTHQGGERVFKNQTGDVACGSYTLWEEDLKCIKQLGLTHYRFSLSWSRLLPDGTTGFINQKGIDYYNKIIDDLLKNGVTPIVTLYHFDLPQTLEDQGGWLSEAIIESFDKYAQFCFSTFGDRVKQWITINEANYLSVMSYDLGMFPPGIPHFGTGGYQAAHNLIKAHARSWHSYDSLFRKKQKGMVSLSLFAVWLEPADPNSVSDQEAAKRAITFHLDLFAKPIFIDGDYPEVVKSQIASMSQKQGYPSSRLPEFTEEEKKMIKGTADFFAVQYYTTRLIKYQENKKGELGILQDAEIEFFPDPSWKNVDWIYVVPWGVCKLLKYIKDTYNNPVIYITENGFPQSDPAPLDDTQRWEYFRQTFQELFKAIQLDKVNLQVYCAWSLLDNFEWNQGYSSRFGLFHVDFEDPARPRVPYTSAKEYAKIIRNNGLEAHL fold1_MD_idx001796 test +nad+ NCC[C@H](N)C(=O)O MNDFLLLLLVLFLGVPRSENHVINLEECFQEPEYENWLATASHGLTKTLNPKKIVIVGAGISGLTAAKLFREAGHEVVILEASDRVGGRIKTHREDGWYVDVGPMRVPQTHRIVREYIKKFNISLNPFRQTDENAWYLIKHVRQKMSANNPENFGYQLNPNERGKSASQLFDETLDKVTDDCTLQKEKYDSFSTKEYLIKEGKLSTGAVEMIGDFLNEEAGFHNSFLISVMDHFLFLNNSFDEITGGFDQLPERFFKDMDSIVHLNSTVEKIVHINNKVTVFYEGLSTNMRLVADYVLITATARATRLIKFVPPLSIPKTRALRSLIYASATKIILVCTDKFWEKDGIHGGRSITDLPSRVIYYPNHDFTNGIGVLLASYTWYSDSEFYTTLSDEKCVDVVMDDLVEIHNVSKDYLKSVCGKHVVQKWALDQYSMGAFSTYTPYQITHYSQMLAQNEGRIYFAGEYTAHPHGWIETSMKSAIREAINIHNA fold1_WT_idx001799 test +nad+ OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O MTKEVCSNIGLWLLLTLLIGNYVVNLEASHHVYKRLTQSTNTKSPSVNQPYRTGFHFQPPKNWMNDPNGPMIYKGIYHLFYQWNPKGAVWGNIVWAHSTSTDLINWDPHPPAIFPSAPFDINGCWSGSATILPNGKPVILYTGIDPKNQQVQNIAEPKNLSDPYLREWKKSPLNPLMAPDAVNGINASSFRDPTTAWLGQDKKWRVIIGSKIHRRGLAITYTSKDFLKWEKSPEPLHYNDGSGMWECPDFFPVTRFGSNGVETSSFGEPNEILKHVLKISLDDTKHDYYTIGTYDRVKDKFVPDNGFKMDGTAPRYDYGKYYASKTFFDSAKNRRILWGWTNESSSVEDDVEKGWSGIQTIPRKIWLDRSGKQLIQWPVREVERLRTKQVKNLRNKVLKSGSRLEVYGVTAAQADVEVLFKVRDLEKADVIEPSWTDPQLICSKMNVSVKSGLGPFGLMVLASKNLEEYTSVYFRIFKARQNSNKYVVLMCSDQSRSSLKEDNDKTTYGAFVDINPHQPLSLRALIDHSVVESFGGKGRACITSRVYPKLAIGKSSHLFAFNYGYQSVDVLNLNAWSMNSAQIS fold1_MD_idx001810 test +nad+ N[C@@H](Cc1ccccc1)C(=O)O DDRRSPLEECFQQNDYEEFLEIAKNGLKKTXNPKHVXV fold1_WT_idx001811 test +nadh CSCC[C@H](N)C(=O)O DDRRSPLEECFQQNDYEEFLEIARNSQLYQESLREDSSYHLSFIESLKSDALFSYEKKFWEADGIHGGKVINDLSLIHDLPKREIQALCYPSIKK fold1_WT_idx001816 test +oxaloacetate CC(C)C[C@H](N)C(=O)O MNVFSIFSLVFLAAFGSCADDRRSALEECFREADYEEFLEIARNGLKKTSNPKHVVVVGAGMAGLSAAYVLAGAGHRVTLLEASDRVGGRVNTYRDEKEGWYVNMGPMRLPERHRIVRTYIAKFGLKLNEFFQENENAWYFIRNIRKRVWEVKKDPGVFKYPVKPSEEGKSASQLYRESLKKVIEELKRTNCSYILDKYDTYSTKEYLIKEGNLSRGAVDMIGDLLNEDSSYYLSFIESLKNDDLFSYEKRFDEISDGFDQLPKSMHQAIAEMVHLNAQVIKIQRDAEKVRVAYQTPAKTLSYVTADYVIVCATSRAVRRISFEPPLPPKKAHALRSIHYKSATKIFLTCTRKFWEADGIHGGKSTTDLPSRFIYYPNHNFTSGVGVIVAYVLADDSDFFQALDIKTSADIVINDLSLIHQLPKNEIQALCYPSLIKKWSLDKYTMGALTSFTPYQFQDYIETVAAPVGRIYFAGEYTATVHGWLDSTIKSGLTAARNVNRASQKPSRIHLINDNQL fold1_WT_idx001821 test +oxaloacetate CC[C@H](C)[C@H](N)C(=O)O MNVFSIFSLVFLAAFGSCADDRRSALEECFREADYEEFLEIARNGLKKTSNPKHVVVVGAGMAGLSAAYVLAGAGHRVTLLEASDRVGGRVNTYRDEKEGWYVNMGPMRLPERHRIVRTYIAKFGLKLNEFFQENENAWYFIRNIRKRVWEVKKDPGVFKYPVKPSEEGKSASQLYRESLKKVIEELKRTNCSYILDKYDTYSTKEYLIKEGNLSRGAVDMIGDLLNEDSSYYLSFIESLKNDDLFSYEKRFDEISDGFDQLPKSMHQAIAEMVHLNAQVIKIQRDAEKVRVAYQTPAKTLSYVTADYVIVCATSRAVRRISFEPPLPPKKAHALRSIHYKSATKIFLTCTRKFWEADGIHGGKSTTDLPSRFIYYPNHNFTSGVGVIVAYVLADDSDFFQALDIKTSADIVINDLSLIHQLPKNEIQALCYPSLIKKWSLDKYTMGALTSFTPYQFQDYIETVAAPVGRIYFAGEYTATVHGWLDSTIKSGLTAARNVNRASQKPSRIHLINDNQL fold1_WT_idx001822 test +deamino-nadh N[C@@H](CC(=O)O)C(=O)O MNVFSIFSLVFLAAFGSCADDRRSALEECFREADYEEFLEIARNGLKKTSNPKHVVVVGAGMAGLSAAYVLAGAGHRVTLLEASDRVGGRVNTYRDEKEGWYVNMGPMRLPERHRIVRTYIAKFGLKLNEFFQENENAWYFIRNIRKRVWEVKKDPGVFKYPVKPSEEGKSASQLYRESLKKVIEELKRTNCSYILDKYDTYSTKEYLIKEGNLSRGAVDMIGDLLNEDSSYYLSFIESLKNDDLFSYEKRFDEISDGFDQLPKSMHQAIAEMVHLNAQVIKIQRDAEKVRVAYQTPAKTLSYVTADYVIVCATSRAVRRISFEPPLPPKKAHALRSIHYKSATKIFLTCTRKFWEADGIHGGKSTTDLPSRFIYYPNHNFTSGVGVIVAYVLADDSDFFQALDIKTSADIVINDLSLIHQLPKNEIQALCYPSLIKKWSLDKYTMGALTSFTPYQFQDYIETVAAPVGRIYFAGEYTATVHGWLDSTIKSGLTAARNVNRASQKPSRIHLINDNQL fold1_WT_idx001827 test +nadh NCCc1ccc(O)cc1 KFALFSVLTLLSFHAVFSFTPLHTQHPLDPITKEEFLAVQTIVQNKYPISNNKLAFHYIGVDDPEKDLVLKYETSPTLISIPRKIFVVAIINSQTHEILIDLTIKSIVSDNIHNGYGFPVLSAAEQFLAIDLPLKYPPFIASVNKRGLNISEIVCSSFTMGWFGEEKNSRTVRVDCFMKESTVNIYVRPITGITIVADLDLMKIVEYHDRDTEAVPTAENTEYQVSKQSPPFGPKQHSLTSHQPQGPGFQINGTSVSWANWKFHIGFDVRAGIVISLASIYDLEKHKSRRVLYKGYISELFVPYQDPTEEFYFKTFFDSGEFGFGLSTVSLIPNRDCPPHAQFIDTYIHSADGTPIFLENAICVFEQYGNIMWRHTETGIPNESIEESRTEVDLAIRTVVTVGNYDNVLDWEFKTSGWMKPSIALSGILEIKGTNIKHKDEIKEEIHGKLVSANSIGIYHDHFYIYYLDFDIDGTQNSFEKTSLKTVRIVDGGSKRKSYWTTETQTAKTESDAKITIGLAPAELVVVNPNIKTAVGNEVGYRLIPAIPAHPLLTEDDYPQIRGAFTNYNVWVTPYNRTEKWAGGLYVDHSRGDDTLAVWTKKNREIVNKDIVMWHVVGIHHVPAQEDFPIMPLLSTSFELRPTNFFERNPVLKTLPPRDFTWPGCSN fold1_WT_idx001828 test +oxaloacetate CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MKIGIIGAMEEEVTLLRDKIENRQTISLGGCEIYTGQLNGTEVALLKSGIGKVAAALGATLLLEHCKPDVIINTGSAGGLAPTLKVGDIVVSDEARYHDADVTAFGYEYGQLPGCPAGFKADDKLIAAAEACIAELNLNAVRGLIVSGDAFINGSVGLAKIRHNFPQAIAVEMEATAIAHVCHNFNVPFVVVRAIADVADQQSHLSFDEFLAVAAKQSSLMVESLVQKLAHG fold1_MD_idx001839 test +d-glucose N=C(O)CC[C@@H](N)C(=O)O MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL fold1_WT_idx001841 test +scyllo-inositol CSCC[C@@H](N)C(=O)O MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL fold1_WT_idx001842 test +scyllo-inositol C[C@@H](N)C(=O)O MRVCIIGAGVIGHSTAQSIYQHFHDRIAPLTIEVYADVFTPLTTSDGAAGLWQPYLYDKGNVQETKWNKETFQYLLSCLSSPDSVRMGIFLQSGYNLCTEPLPDPSFKDTVLGFRKLTQRELDMFPGYSFGWFNTALMVEGKTYLPWLMDWLRQRKVKFYQRKIGSFKELADIGADVIINCSGVRSGDLQPDPELQPGRGQIIKVDAPWLKHWILTHDSSSGVYNSPYIIPGSRLVTVGGVFQIGNWNLQNSSVDHKGIWEAACKLDPSLQHARIVEDWTGLRPARSKVRLERETIRSGPTSFEVIHNYGHGGFGLTIHRGCAEEAARLFGQILEQKGLLAHSKSRL fold1_WT_idx001843 test +l-arabinose N[C@H](Cc1ccccc1)C(=O)O MRVVVIGAGVIGLSTALCIHERYHSVLQPLDIKVYADRFTPLTTTDVAAGLWQPYLSDPNNPQEADWSQQTFDYLLSHVHSPNAENLGLFLISGYNLFHEAIPDPSWKDTVLGFRKLTPRELDMFPDYGYGWFHTSLILEGKNYLQWLTERLTERGVKFFQRKVESFEEVAREGADVIVNCTGVWAGALQRDPLLQPGRGQIMKVDAPWMKHFILTHDPERGIYNSPYIIPGTQTVTLGGIFQLGNWSELNNIQDHNTIWEGCCRLEPTLKNARIIGERTGFRPVRPQIRLEREQLRTGPSNTEVIHNYGHGGYGLTIHWGCALEAAKLFGRILEEKKLSRMPPSHL fold1_WT_idx001850 test +l-arabinose Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O MKIGIIGAMEEEVTLLRDKIENRQTISLGGCEIYTGQLNGTEVALLKSGIGKVAAALGATLLLEHCKPDVIINTGSAGGLAPTLKVGDIVVSDEARYHDADVTAFGYEYGQLPGCPAGFKADDKLIAAAEACIAELNLNAVRGLIVSGDAFINGSVGLAKIRHNFPQAIAVEMEATAIAHVCHNFNVPFVVVRAISDVADQQSHLSADEFLAVAAKQSSLMVESLVQKLAHG fold1_MD_idx001852 test +l-arabinose N[C@H](Cc1cnc[nH]1)C(=O)O MRVVVIGAGVIGLSTALCIHERYHSVLQPLDIKVYADRFTPLTTTDVAAGLWQPYLSDPNNPQEADWSQQTFDYLLSHVHSPNAENLGLFLISGYNLFHEAIPDPSWKDTVLGFRKLTPRELDMFPDYGYGWFHTSLILEGKNYLQWLTERLTERGVKFFQRKVESFEEVAREGADVIVNCTGVWAGALQRDPLLQPGRGQIMKVDAPWMKHFILTHDPERGIYNSPYIIPGTQTVTLGGIFQLGNWSELNNIQDHNTIWEGCCRLEPTLKNARIIGERTGFRPVRPQIRLEREQLRTGPSNTEVIHNYGHGGYGLTIHWGCALEAAKLFGRILEEKKLSRMPPSHL fold1_WT_idx001854 test +d-talose O=C([O-])C1=NCCC1 MTALSPIPVFDAADTAALLAYPALLATLGQAVADYAAGEIVSPERLVVPLQAGGVMLSMPSSARDLATHKLVNVCPGNGARGLPTILGQVTAYDASTGEMRFALDGPTVTGRRTAAVTALGIQALHGAAPRDILLIGTGKQAANHAEALAAIFPEARLHVRGTSADSAAAFCAAHRAQAPRLVPLDGDAIPDAIDVVVTLTTSRTPVYREAAREGRLVVGVGAFTADAAEIDANTVRASRLVVDDPAGARHEAGDLIVAQVDWQHVASLADVLGGTFDRSGPLLFKSVGCAAWDLAACRTARDALAARRAG fold1_WT_idx001860 test +l-malate O=C([O-])C1=NCCC1 MIRMTLDEVRELAVRILRRHAFSEAHVQAVADTLVAGERDECASHGIWRLLGCIATLKAGKVSADAEPELHDIAPGLLRVDAHGGFSQCAFRLGLPHLLEKARSQGIAAMAVNRCVHFSALWVEVEALTEAGLVALATTPSHAWVAPAGGRKPIFGTNPIAFGWPRPDGPPFVFDFATSAVARGEIQLHERAGKPIPLGWGVDEQGEPTTDASAALRGAMLTFGGHKGSALAAMVELLAGPLIGDLTSAESLAYDEGSRSSPYGGELLIAIDPRRMLGASAEEHLARAETLFEGIVEQGARLPSQRRFEARERSARDGVTIPEALHRELLALLE fold1_WT_idx001869 test +l-malate N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2 MERSSNEVSNPVAGNFVFPSNATFGMGDRVRKKSGAAWQGQIVGWYCTNLTPEGYAVESEAHPGSVQIYPVAALERIN fold1_WT_idx001873 test +fumarate N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2 MMEQVCDVFDIYAICACCKVESKNEGKKNEVFNNYTFRGLGNKGVLPWKCNSLDMKYFRAVTTYVNESKYEKLKYKRCKYLNKETVDNVNDMPNSKKLQNVVVMGRTNWESIPKKFKPLSNRINVILSRTLKKEDFDEDVYIINKVEDLIVLLGKLNYYKCFIIGGSVVYQEFLEKKLIKKIYFTRINSTYECDVFFPEINENEYQIISVSDVYTSNNTTLDFIIYKKTNNKMLNEQNCIKGEEKNNDMPLKNDDKDTCHMKKLTEFYKNVDKYKINYENDDDDEEEDDFVYFNFNKEKEEKNKNSIHPNDFQIYNSLKYKYHPEYQYLNIIYDIMMNGNKQSDRTGVGVLSKFGYIMKFDLSQYFPLLTTKKLFLRGIIEELLWFIRGETNGNTLLNKNVRIWEANGTREFLDNRKLFHREVNDLGPIYGFQWRHFGAEYTNMYDNYENKGVDQLKNIINLIKNDPTSRRILLCAWNVKDLDQMALPPCHILCQFYVFDGKLSCIMYQRSCDLGLGVPFNIASYSIFTHMIAQVCNLQPAQFIHVLGNAHVYNNHIDSLKIQLNRIPYPFPTLKLNPDIKNIEDFTISDFTIQNYVHHEKISMDMAA fold1_WT_idx001875 test +fumarate CN(Cc1cnc2nc(=N)[nH]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 MDWQKSLTLIVALTLSRGIGLKNDLPWKLKSDMMFFSRVTSGLLVTRSTGQMNVVLMGRKTWESLPAHSRPLKNRINVVISRQEVLDLGGGAYHARSLDDALALLSQIYDSTSKIQLNRVFVIGGGELYKAAMEHSRLNRIIATVIHNEVDCDVFFPIDFRSSQSCLPWRKQDHSVLEAWVGSKVPQGKINENGFIYEFEMWIRDI fold1_WT_idx001879 test +fumarate N=c1nc(O)c2nc(CNc3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1 MTAFLWAQDRDGLIGKDGHLPWHLPDDLHYFRAQTVGKIMVVGRRTYESFPKRPLPERTNVVLTHQEDYQAQGAVVVHDVAAVFAYAKQHPDQELVIAGGAQIFTAFKDDVDTLLVTRLAGSFEGDTKMIPLNWDDFTKVSSRTVEDTNPALTHTYEVWQKKA fold1_WT_idx001882 test +mg2+ O=C([O-])C1=C(C[n+]2ccccc2)CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGDCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGSMLKDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP fold1_MD_idx001884 test +nad+ C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12 MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGNCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGCMLKDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP fold1_MD_idx001890 test +nad+ C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12 MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGDCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGCMLRDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP fold1_MD_idx001891 test +nad+ C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12 MKKNTLLKVGLCVGLLGTIQFVSTISSVQASQKVEKTVIKNETGTISISQLNKNVWVHTELGSFNGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFQKRVTDVIITHAHAERIGGIKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQTVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYNILVGGCLVKSTSAKDLGNVADAYVNEWSTSIENVLKRYRNINAVVPGHGEVGDKGLLLHTLDLLK fold1_MD_idx001899 test +l-malate [Zn+2] MKKNTLLKVGLCVGLLGTIQFVSTISSVQASQKVEKTVIKNETGTISISQLNKNVWVHTELGSFNGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFQKRVTDVIITSAHADRIGGIKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQTVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYNILVGGCLVKSTSAKDLGNVADAYVNEWSTSIENVLKRYRNINAVVPGHGEVGDKGLLLHTLDLLK fold1_MD_idx001905 test +erythro-2,3-butanediol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MKIISAEQVHQNLNFEELIPLLKQSFSRPFSMPQRQVYSLAPEQSENHDAFALLPSWNEEVIGNKAFTYFPDNAKKHDLPGLFSKIMLFKRQTGEPLALVDGTSVTYWRTAAISALASQLLSRKNSQHLMLFGTGNLASYLVKAHLTVRDIKQVTLWGRNAKKVSKLIADFSILYPAVTFKTSVDVNAEVASADIICCATGAKTPLFDGNSVSAGCHIDCLGNHMTDARECDTTTILRARVFVDSLTNTLNEAGELLIPMAEDAFNKDEIVGELADMCKTPSMLRQSSDEITLFKSVGTAISDLVAAHSVVEKLAD fold1_WT_idx001916 test +nadp+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKIISAEQVHQNLNFEELIPLLKQSFSRPFSMPQRQVYSLAPEQSENHDAFALLPSWNEEVIGNKAFTYFPDNAKKHDLPGLFSKIMLFKRQTGEPLALVDGTSVTYWRTAAISALASQLLSRKNSQHLMLFGTGNLASYLVKAHLTVRDIKQVTLWGRNAKKVSKLIADFSILYPAVTFKTSVDVNAEVASADIICCATGAKTPLFDGNSVSAGCHIDCLGNHMTDARECDTTTILRARVFVDSLTNTLNEAGELLIPMAEDAFNKDEIVGELADMCKTPSMLRQSSDEITLFKSVGTAISDLVAAHSVVEKLAD fold1_WT_idx001918 test +nadp+ N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21 MPSAQIIDGKAIAAAIRSELKDKVAALRELYGGRVPGLASIIVGQRMDSKKYVQLKHKAAAEVGMASFNVELPEDISQEVLEVNVEKLNNDPNCHGIIVQLPLPKHLNENRAIEKIHPHKDADALLPVNVGLLHYKGREPPFTPCTAKGVIVLLKRCGIEMAGKRAVVLGRSNIVGAPVAALLMKENATVTIVHSGTSTEDMIDYLRTADIVIAAMGQPGYVKGEWIKEGAAVVDVGTTPVPDPSRKDGYRLVGDVCFEEAAARAAWISPVPGGVGPMTIAMLLENTLEAFKAALGVS fold1_WT_idx001920 test +nadp+ N=C(N)NCCC[C@H](N)C(=O)O MSSKPKPIEIIGAPFSKGQPRGGVEKGPAALRKAGLVEKLKETEYNVRDHGDLAFVDVPNDSPFQIVKNPRSVGKANEQLAAVVAETQKNGTISVVLGGDESMAIGSISGHARVHPDLCVIWVDAHTDINTPLTTSSGNLHGQPVAFLLKELKGKFPDVPGFSWVTPCISAKDIVYIGLRDVDPGEHYIIKTLGIKYFSMTEVDKLGIGKVMEETFSYLLGRKKRPIHLSFDVDGLDPVFTPATGTPVVGGLSYREGLYITEEIYKTGLLSGLDIMEVNPTLGKTPEEVTRTVNTAVALTLSCFGTKREGNHKPETDYLKPPK fold1_MD_idx001922 test +nadp+ [Mn+2] MSSKPKPIEIIGAPFSKGQPRGGVEKGPAALRKAGLVEKLKETEYNVRDHGDLAFVDVPNDSPFQIVKNPRSVGKANEQLAAVVAETQKNGTISVVLGGDHSMAIGSISGHARVHPDLCVIWVDAHTDINTPLTTSSGNLAGQPVAFLLKELKGKFPDVPGFSWVTPCISAKDIVYIGLRDVDPGEHYIIKTLGIKYFSMTEVDKLGIGKVMEETFSYLLGRKKRPIHLSFDVDGLDPVFTPATGTPVVGGLSYREGLYITEEIYKTGLLSGLDIMEVNPTLGKTPEEVTRTVNTAVALTLSCFGTKREGNHKPETDYLKPPK fold1_MD_idx001926 test +nadp+ O=C(O)CCCC(=O)O MAAVTLHLRAETKPLEARAALTPTTVKKLIAKGFKIYVEDSPQSTFNINEYRQAGAIIVPAGSWKTAPRDRIIIGLKEMPETDTFPLVHEHIQFAHCYKDQAGWQNVLMRFIKGHGTLYDLEFLENDQGRRVAAFGFYAGFAGAALGVRDWAFKQTHSDDEDLPAVSPYPNEKALVKDVTKDYKEALATGARKPTVLIIGALGRCGSGAIDLLHKVGIPDANILKWDIKETSRGGPFDEIPQADIFINCIYLSKPIAPFTNMEKLNNPNRRLRTVVDVSADTTNPHNPIPIYTVATVFNKPTVLVPTTAGPKLSVISIDHLPSLLPREASEFFSHDLLPSLELLPQRKTAPVWVRAKKLFDRHCARVKRSSRL fold1_WT_idx001930 test +nadp+ N=C(N)NCCC[C@H](N)C(=O)O MSTEKTKLGVHSEAGKLRKVMVCSPGLAHQRLTPSNCDELLFDDVIWVNQAKRDHFDFVTKMRERGIDVLEMHNLLTETIQNPEALKWILDRKITADSVGLGLTSELRSWLESLEPRKLAEYLIGGVAADDLPASEGANILKMYREYLGHSSFLLPPLPNTQFTRDTTCWIYGGVTLNPMYWPARRQETLLTTAIYKFHPEFANAEFEIWYGDPDKDHGSSTLEGGDVMPIGNGVVLIGMGELSSRQAIGQVAQSLFAKGAAERVIVAGLPKSRAAMHLDTVFSFCDRDLVTVFPEVVKEIVPFSLRPDPSSPYGMNIRREEKTFLEVVAESLGLKKLRVVETGGNSFAAEREQWDDGNNVVCLEPGVVVGYDRNTYTNTLLRKAGVEVITISASELGRGRGGGHCMTCPIVRDPIDY fold1_MD_idx001936 test +nadp+ CC1=CC(=O)c2ccccc2C1=O MSKLISDAIAAEDASKWNTSYELYPPRSEKAEEDMMKVLVPNFMHQSPVFLDLTWGAGGRTSGTTMRLCKDLQHAHPDTPINMHITCTNTPKGLIKETLEFAKTHGIRNILALRGDPPSGEEFQVDPDGFACARDLVRYIRDTYGDYFCVSVAGYPEGHPSRIAENGTISHEDHQKELEYLKEKVDAGASFIITQLFYDASLYVKFVKRCREVGITVPILAGLLPITTYAGFVRMVSLCKTSVPSDVKKRVEELKENPDGLKEYGVEQCVQMIECIRASGLDYHHLHFYTLNNSAQIFKILKRLNALVE fold1_WT_idx001951 test +nadp+ CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MNCKNMDTSYEIINYLTKDELDIDLSCMDKKERYKIWKRLPKCELHCHLDVCFSVDFFLNVIRKYNIQPNMSDEEIIDYYLFSKPGKSLDEFVEKALRLTDIYIDYTVVEDLAKHAVFNKYKEGVVLMEFRYSPSFMSFKHNLDKDLIHEAIVKGLNEAVALLEYKIQVGLLCIGDGGLSHERMKEAAEFCIKHKKDFVGYDHAGHEVDLKPFKDIFDNIREEGISLSVHAGEDVSIPNLNSLYTAINLLHVKRIGHGIRVSESQELIDLVKEKDILLEVCPISNVLLNNVKSMDTHPIRMLYDAGVKVSVNSDDPGMFLTNITDNYEELYTHLNFTLADFMKMNLWAVQKSFVDPDIKNKIISKYF fold1_MD_idx001953 test +nadp+ Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)C=O)[C@@H](O)[C@H]1O MGRVYYGGVERTYLYRGRILNLALEGRYEIVEHKPAVAVIALREGRMLFVRQMRPAVGLAPLEIPAGLIEPGEDPLEAARRELAEETGLSGDLTYLFSYFVSPGFTDEKTHVFLAENLKEVEAHPDEDQAIEVVWMRPEEALERHQRGEVEFSATGLVGVLYYHAFLRGR fold1_MD_idx001964 test +nadp+ Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)C=O)[C@@H](O)[C@H]1O MGRVYYGGVERTYLYRGRILNLALEGQYEIVEHKPAVAVIALREGRMLFVRQMRPAVGLAPLEIPAGLIEPGEDPLEAARRELAEETGLSGDLTYLFSYFVSPGFTDEKTHVFLAENLKEVEAHPDEDEAIEVVWMRPEEALERHQRGEVEFSATGLVGVLYYHAFLRGR fold1_MD_idx001967 test +nadp+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MKVVVVGCTHAGTSAVKSILANHPEAEVTVYERNDNISFLSCGIALYVGGVVKNAADLFYSNPEELASLGATVKMEHNVEEINVDDKTVTAKNLQTGATETVSYDKLVMTTGSWPIIPPIPGIDAENILLCKNYSQANVIIEKAKDAKRVVVVGGGYIGIELVEAFVESGKQVTLVDGLDRILNKYLDKPFTDVLEKELVDRGVNLALGENVQQFVADEQGKVAKVITPSQEFEADMVIMCVGFRPNTELLKDKVDMLPNGAIEVNEYMQTSNPDIFAAGDSAVVHYNPSQTKNYIPLATNAVRQGMLVGRNLTEQKLAYRGTQGTSGLYLFGWKIGSTGVTKESAKLNGLDVEATVFEDNYRPEFMPTTEKVLMELVYEKGTQRIVGGQLMSKYDITQSANTLSLAVQNKMTVEDLAISDFFFQPHFDRPWNYLNLLAQAALENM fold1_WT_idx001971 test +l-malate N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MPKIVVVGAVAGGATCASQIRRLDKESDIIIFEKDRDMSFANCALPYVIGEVVEDRRYALAYTPEKFYDRKQITVKTYHEVIAINDERQTVSVLNRKTNEQFEESYDKLILSPGASANSLGFESDITFTLRNLEDTDAIDQFIKANQVDKVLVVGAGYVSLEVLENLNERGLHPTLIHRSDKINKLMDADMNQPILDELDKREIPYRLNEEINAINGNEITFKSGKVEHYDMIIEGVGTHPNSKFIESSNIKLDRKGFIPVNDKFETNVPNIYAIGDIATSHYRHVDLPASVPLAWGAHRAASIVAEQIAGNDTIEFKGFLGNNIVKFFDYTFASVGVKPNELKQFDYKMVEVTQGAHANYYPGNSPLHLRVYYDTSNRQILRAAAVGKEGADKRIDVLSMAMMNQLTVDELTEFEVAYAPPYSHPKDLINMIGYKAK fold1_WT_idx001983 test +l-malate [Cr+6] MKTYDLIVIGTGPGGYPAAIRGAQLGLKVLAVEAAEVGGVCLNVGCIPTKALLHAAETVHHLKGAEGFGLKAKPELDLKKLGAWRDGVVKKLTGGVAGLLKGNKVELLRGFARFKGPREIEVNGETYGAQSFIIATGSEPMPLKGFPFGEDVWDSTRALRVEEGIPKRLLVIGGGAVGLELGQIYHRLGSEVTLIEYMPEILPAGDRETAALLRKALEKEGLKVRTGTKAVGYEKKQDGLHVLLEAAQGGSQEEIVVDKILVAVGRRPRTEGLGLEKAGVKVDERGFIQVNARMETSAPGVYAIGDVARPPLLAHKAMKEGLVAAENAAGKNALFDFQVPSVVYTGPEWAGVGLTEEEARKAGYNVKVGKFPFSASGRALTLGGAEGLIKVVGDAETDLLLGVFVVGPQAGELIAEATLALEMGATVSDLGLTIHPHPTLSEGLMEAAEALHKQAIHILNR fold1_WT_idx001987 test +l-malate N=C(O)CCCCC(S)CCS MAMANLARRKGYSLLSSETLRYSFSLRSRAFASGSDENDVVIIGGGPGGYVAAIKAAQLGFKTTCIEKRGALGGTCLNVGCIPSKALLHSSHMYHEAKHSFANHGVKVSNVEIDLAAMMGQKDKAVSNLTRGIEGLFKKNKVTYVKGYGKFVSPSEISVDTIEGENTVVKGKHIIIATGSDVKSLPGVTIDEKKIVSSTGALALSEIPKKLVVIGAGYIGLEMGSVWGRIGSEVTVVEFASEIVPTMDAEIRKQFQRSLEKQGMKFKLKTKVVGVDTSGDGVKLTVEPSAGGEQTIIEADVVLVSAGRTPFTSGLNLDKIGVETDKLGRILVNERFSTNVSGVYAIGDVIPGPMLAHKAEEDGVACVEYLAGKVGHVDYDKVPGVVYTNPEVASVGKTEEQVKETGVEYRVGKFPFMANSRAKAIDNAEGLVKIIAEKETDKILGVHIMAPNAGELIHEAAIALQYDASSEDIARVCHAHPTMSEAIKEAAMATYDKPIHI fold1_WT_idx001992 test +l-malate O=C(O)CCC(=O)C(=O)O MQSWSRVYCSLAKRGHFNRISHGLQGLSAVPLRTYADQPIDADVTVIGSGPGGYVAAIKAAQLGFKTVCIEKNETLGGTCLNVGCIPSKALLNNSHYYHMAHGKDFASRGIEMSEVRLNLDKMMEQKSTAVKALTGGIAHLFKQNKVVHVNGYGKITGKNQVTATKADGGTQVIDTKNILIATGSEVTPFPGITIDEDTIVSSTGALSLKKVPEKMVVIGAGVIGVELGSVWQRLGADVTAVEFLGHVGGVGIDMEISKNFQRILQKQGFKFKLNTKVTGATKKSDGKIDVSIEAASGGKAEVITCDVLLVCIGRRPFTKNLGLEELGIELDPRGRIPVNTRFQTKIPNIYAIGDVVAGPMLAHKAEDEGIICVEGMAGGAVHIDYNCVPSVIYTHPEVAWVGKSEEQLKEEGIEYKVGKFPFAANSRAKTNADTDGMVKILGQKSTDRVLGAHILGPGAGEMVNEAALALEYGASCEDIARVCHAHPTLSEAFREANLAASFGKSINF fold1_WT_idx001993 test +l-malate O=C(O)CCC(=O)C(=O)O MLSRSRCVSRAFSRSLSAFQKGNCPLGRRSLPGVSLCQGPGYPNSRKVVINNSVFSVRFFRTTAVCKDDLVTVKTPAFAESVTEGDVRWEKAVGDTVAEDEVVCEIETDKTSVQVPSPANGVIEALLVPDGGKVEGGTPLFTLRKTGAAPAKAKPAEAPAAAAPKAEPTAAAVPPPAAPIPTQMPPVPSPSQPPSGKPVSAVKPTVAPPLAEPGAGKGLRSEHREKMNRMRQRIAQRLKEAQNTCAMLTTFNEIDMSNIQEMRARHKEAFLKKHNLKLGFMSAFVKASAFALQEQPVVNAVIDDTTKEVVYRDYIDISVAVATPRGLVVPVIRNVEAMNFADIERTITELGEKARKNELAIEDMDGGTFTISNGGVFGSLFGTPIINPPQSAILGMHGIFDRPVAIGGKVEVRPMMYVALTYDHRLIDGREAVTFLRKIKAAVEDPRVLLLDL fold1_WT_idx001994 test +l-malate CSS(C)(=O)=O MCKDKNEKKNYEHVNANEKNGYLASEKNELTKNKVEEHTYDYDYVVIGGGPGGMASAKEAAAHGARVLLFDYVKPSSQGTKWGIGGTCVNVGCVPKKLMHYAGHMGSIFKLDSKAYGWKFDNLKHDWKKLVTTVQSHIRSLNFSYMTGLRSSKVKYINGLAKLKDKNTVSYYLKGDLSKEETVTGKYILIATGCRPHIPDDVEGAKELSITSDDIFSLKKDPGKTLVVGASYVALECSGFLNSLGYDVTVAVRSIVLRGFDQQCAVKVKLYMEEQGVMFKNGILPKKLTKMDDKILVEFSDKTSELYDTVLYAIGRKGDIDGLNLESLNMNVNKSNNKIIADHLSCTNIPSIFAVGDVAENVPELAPVAIKAGEILARRLFKDSDEIMDYSYIPTSIYTPIEYGACGYSEEKAYELYGKSNVEVFLQEFNNLEISAVHRQKHIRAQKDEYDLDVSSTCLAKLVCLKNEDNRVIGFHYVGPNAGEVTQGMALALRLKVKKKDFDNCIGIHPTDAESFMNLFVTISSGLSYAAKGGCGGGKCG fold1_WT_idx002000 test +l-malate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MAELSEQVQNLSINDNNENGYVPPHLRGKPRSARNNSSNYNNNNGGYNGGRGGGSFFSNNRRGGYGNGGFFGGNNGGSRSNGRSGGRWIDGKHVPAPRNEKAEIAIFGVPEDPNFQSSGINFDNYDDIPVDASGKDVPEPITEFTSPPLDGLLLENIKLARFTKPAPVQKYSVPIVANGRDLMACAQTGSGKTGGFLFPVLSESFKTGPSPQPESQGSFYQRKAYPTAVIMAPTRELATQIFDEAKKFTYRSWVKACVVYGGSPIGNQLREIERGCDLLVATPGRLNDLLERGKISLANVKYLVLDEADRMLDMGFEPQIRHIVEDCDMTPVGERQTLMFSATFPADIQHLARDFLSDYIFLSVGRVGSTSENITQKVLYVENQDKKSALLDLLSASTDGLTLIFVETKRMADQLTDFLIMQNFRATAIHGDRTQSERERALAAFRSGAATLLVATAVAARGLDIPNVTHVINYDLPSDVDDYVHRIGRTGRAGNTGLATAFFNSENSNIVKGLHEILTEANQEVPSFLKDAMMSAPGSRSNSRRGGFGRNNNRDYRKAGGASAGGWGSSRSRDNSFRGGSGWGSDSKSSGWGNSGGSNNSSWW fold1_MD_idx002001 test +l-malate N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MNSFLFSGGNMYDLIIIGGGPAGLAAGIYAVRFGLDTLVLEKSEISGQISMSDIVENYPGFPSISGLELMEKYRTHAQEVGVKTKITEVLSVRTEGAKKIVSTDSGDLEAKTLIIATGANPKHLGVPGEKEFISKGVSYCAICDGPFFKNKTVVVVGGGNSAVTDALLLSKVAQNVYLIHRRDRLKAAKVLQDRALATPNIEFILNTLVQEIAGSREGVKKVEKVILQDLNSKESRELSTNGVFIYVGIQPNTEFVNVEKNNEGFIITNRWMETSEKGIYAAGDCRDTPIWQLVAAVRDGAIAATAANEYIESLK fold1_WT_idx002006 test +l-malate N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 MPMLLPHPHQHFLKGLLRAPFRCYHFIFHSSTHLGSGIPCAQPFNSLGLHCTKWMLLSDGLKRKLCVQTTLKDHTEGLSDKEQRFVDKLYTGLIQGQRACLAEAITLVESTHSRKKELAQVLLQKVLLYHREQEQSNKGKPLAFRVGLSGPPGAGKSTFIEYFGKMLTERGHKLSVLAVDPSSCTSGRSLLGDKTRMTELSRDMNAYIRPSPTRGTLGGVTRTTNEAILLCEGAGYDIILIETVGVGQSEFAVADMVDMFVLLLPPAGGDELQGIKRGIIEMADLVAVTKSDGDLIVPARRIQAEYVSALKLLRKRSQVWKPKVIRISARSGEGISEMWDKMKDFQDLMLASGELTAKRRKQQKVWMWNLIQESVLEHFRTHPTVREQIPLLEQKVLIGALSPGLAADFLLKAFKSRD fold1_MD_idx002006 test +l-malate N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 MPMLLPHPHQHFLKGLLRAPFRCYHFIFHSSTHLGSGIPCAQPFNSLGLHCTKWMLLSDGLKRKLCVQTTLKDHTEGLSDKEQRFVDKLYTGLIQGQRACLAEAITLVESTHSRKKELAQVLLQKVLLYHREQEQSNKGKPLAFRVGLSGPPGAGKSTFIEYFGKMLTERGHKLSVLAVDPSSCTSGGSLLGDKTRMTELSRDMNAYIRPSPTRGTLGGVTRTTNEAILLCEGAGYDIILIENVGVGQSEFAVADMVDMFVLLLPPAGGDELQGIKRGIIEMADLVAVTKSDGDLIVPARRIQAEYVSALKLLRKRSQVWKPKVIRISARSGEGISEMWDKMKDFQDLMLASGELTAKRRKQQKVWMWNLIQESVLEHFRTHPTVREQIPLLEQKVLIGALSPGLAADFLLKAFKSRD fold1_MD_idx002009 test +l-malate N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MIWRRAALAGTRLVWSRSGSAGWLDRAAGAAGAAAAAASGMESNTSSSLENLATAPVNQIQETISDNCVVIFSKTSCSYCTMAKKLFHDMNVNYKVVELDLLEYGNQFQDALYKMTGERTVPRIFVNGTFIGGATDTHRLHKEGKLLPLVHQCYLKKSKRKEFQ fold1_WT_idx002013 test +l-malate CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccc(Cl)cc1 MYEAIGHRVEDGVAEITIKLPRHRNALSVKAMQEVTDALNRAEEDDSVGAVMITGAEDAFCAGFYLREIPLDKGVAGVRDHFRIGALWWHQMIHKIIRVKRPVLAAINGVAASGGLGISLASDMAICADSAKFVCAWHTIGIGNDTATSYSLARIVGMRRAMELMLTNRTLYPEEAKDWGLVSRVYPKDDFREVAWKVARELAAAPTHLQVMAKERFHAGWMQPVEECTEFEIQNVIASVTHPHFMPCLTEFLDGHRADRPQVELPAGV fold1_MD_idx002017 test +nadp+ NCCCC[C@H](N)C(=O)O MAGQTIIVSGLNPAAILQSTIGGGASPTAAAAENGTRKVIPLSRDALQDFMLSIITQKLQDEKQPFYVLDLGEVVSLMDQWKSSLPNIRPFYAVACNPEPSFLSILSAMGSNFDCASRAEIEYVLALGISPDRIVFANPCKPESDIIFAAKVGVNLTTYDSEDEVYKIRKHHPKSELLPRIKPMFDGNARCPMGPKYGALPEEVEPLLRAAQAARLTVSGVSFHIGSGDADSNAYLGAIAAAKEVFETAAKLGMSKMTVLDVGGGFTSGHQFTTAAVAVKSALKQHFDDEPELTIIAEPGRFFAETAFTLATTVIGKRVRGELREYWINDGLYGSMNCVLYDHATVNATPLAVLSNRTNVTCGGSKTFPTTVFGPTCDALDTVLRDYQLPELQVNDWLVFPNMGAYTKAAGSNFNGFNTSTIVTHLAYTYPS fold1_MD_idx002028 test +nadp+ CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C MQKKKKNRNEVVLCSAEGTGGCSRLAAMDLASNLGGKIDKAEVLSAVQKYEKYHVCYGGQEEERKANYTDMVNKYYDLVTSFYEFGWGESFHFAPRWKGESLRESIKRHEHFLPLQLGLKPGQKVLDVGCGIGGPLREISRFSSTSITGLNNNEYQITRGKELNRIAGVDKTCNFVKADFMKMPFPDNSFDAVYAIEATCHAPDAYGCYKEIFRVLKPGQYFAAYEWCMTDSFDPQNPEHQKIKAEIEIGDGLPDIRLTAKCLEALKQAGFEVIWEKDLAVDSPLPWYLPLDKSHFSLSSFRLTAVGRLFTKNMVKVLEYVGLAPKGSLRVQDFLEKAAEGLVEGGKREIFTPMYFFLARKPDLDRN fold1_WT_idx002035 test +mn2+ C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MAEEQQNSDQSNGGNVIPTPEEVATFLHKTVEEGGWEKCWEEEITPWDQGRATPLIVHLVDTSSLPLGRALVPGCGGGHDVVAMASPERFVVGLDISESALAKANETYGSSPKAEYFSFVKEDVFTWRPTELFDLIFDYVFFCAIEPEMRPAWAKSMYELLKPDGELITLMYPITDHVGGPPYKVDVSTFEEVLVPIGFKAVSVEENPHAIPTRKGKEKLGRWKKIN fold1_WT_idx002047 test +d-ribulose 5-phosphate O=C(O)c1ccccc1NCC(=O)[C@H](O)[C@H](O)COP(=O)(O)O MPRYLKGWLKDVVQLSLRRPSFRASRQRPIISLNERILEFNKRNITAIIAEYKRKSPSGLDVERDPIEYSKFMERYAVGLSILTEEKYFNGSYETLRKIASSVSIPILMKDFIVKESQIDDAYNLGADTVLLIVKILTERELESLLEYARSYGMEPLIEINDENDLDIALRIGARFIGINSRDLETLEINKENQRKLISMIPSNVVKVAESGISERNEIEELRKLGVNAFLIGSSQMRNPEKIKEFIL fold1_MD_idx002061 test +nadph O=C(O)c1ccccc1NCC(=O)[C@H](O)[C@H](O)COP(=O)(O)O MPRYLKGWLKDVVQLSLRRPSFRASRQRPIISLNERILEFNKRNITAIIAEYKRKSPSGLDVERDPIEYSKFMERYAVGLSILTEEKYFNGSYETLRKIASSVSIPILMKDFIVKESQIDDAYNLGADTVLLIVKILTERELESLLEYARSYGMEPLIEINDENDLDIALRIGARFIGINSRDLETLEINKENQRKLISMIPSNVVKVAESGISERNEIEELRKLGVNAFLIGSSLMRNPEKIKESIL fold1_MD_idx002062 test +isocitrate C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MALSAIGFEGYEKRLEVTFFEPSIFQDSKGLGLRALTKSQLDEILTPAACTIVSSLSNDQLDSYVLSESSFFVYPYKVIIATCGTTKLLLSIPPLLKLAGELSLSVKSVKYTRGSFLCPGGQPFPHRSFSEEVSVLDGHFTQLGLNSVAYLMGNDDETKKWHVYAASAQDSSNCNNNVYTLEMCMTGLDREKAAVFYKDEADKTGSMTDNSGIRKILPKSEICDFEFEPCGYSMNSIEGDAISTIHVTPEDGFSYASFEAVGYDFNTLDLSQLVTRVLSCFEPKQFSVAVHSSVGANSYKPEITVDLEDYGCRERTFESLGEESGTVMYQTFEKLGKYCGSPRSTLKCEWSSNNSCSSEDEKDEGI fold1_MD_idx002067 test +isocitrate C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MALSAIGFEGYEKRLEVTFFEPSIFQDSKGLGLRALTKSQLDEILTPAACTIVSSLSNDQLDSYVLSESSFFVYPYKVIIKTAGTTKLLLSIPPLLKLAGELSLSVKSVKYTRGSFLCPGGQPFPHRSFSEEVSVLDGHFTQLGLNSVAYLMGNDDETKKWHVYAASAQDSSNCNNNVYTLEMCMTGLDREKAAVFYKDEADKTGSMTDNSGIRKILPKSEICDFEFEPCGYSMNSIEGDAISTIHVTPEDGFSYASFEAVGYDFNTLDLSQLVTRVLSCFEPKQFSVAVHSSVGANSYKPEITVDLEDYGCRERTFESLGEESGTVMYQTFEKLGKYCGSPRSTLKCEWSSNNSCSSEDEKDEGI fold1_MD_idx002068 test +isocitrate C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MALSAIGFEGYEKRLEVTFFEPSIFQDSKGLGLRALTKSQLDEILTPAACTIVSSLSNDQLDSYVLSESSFFVYPYKVIIKTCGTTKLLLSIPPLLKLAGELSLSVKSVKYTRGSFLCPGGQPFPHRSFSEEVSVLDGHFTQLGLNSVAYLMGNDDETKKWHVYAASAQDSSNCNNNVYTLEMCMTGLDREKAAVFYKDEADKTGSMTDNSGIRKILPKSEICDFEFEPAGYSMNSIEGDAISTIHVTPEDGFSYASFEAVGYDFNTLDLSQLVTRVLSCFEPKQFSVAVHSSVGANSYKPEITVDLEDYGCRERTFESLGEESGTVMYQTFEKLGKYCGSPRSTLKCEWSSNNSCSSEDEKDEGI fold1_MD_idx002069 test +isocitrate NCC(O)c1ccccc1 MSGADRSPNAGAAPDSAPGQAAVASAYQRFEPRAYLRNNYAPPRGDLCNPNGVGPWKLRCLAQTFATGEVSGRTLIDIGSGPTVYQLLSACSHFEDITMTDFLEVNRQELGRWLQEEPGAFNWSMYSQHACLIEGKGECWQDKERQLRARVKRVLPIDVHQPQPLGAGSPAPLPADALVSAFCLEAVSPDLASFQRALDHITTLLRPGGHLLLIGALEESWYLAGEARLTVVPVSEEEVREALVRSGYKVRDLRTYIMPAHLQTGVDDVKGVFFAWAQKVGL fold1_WT_idx002070 test +isocitrate CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)C(=O)O MSNDDNVELTDGFHVLIDALKMNDIDTMYGVVGIPITNLARMWQDDGQRFYSFRHEQHAGYAASIAGYIEGKPGVCLTVSAPGFLNGVTSLAHATTNCFPMILLSGSSEREIVDLQQGDYEEMDQMNVARPHCKASFRINSIKDIPIGIARAVRTAVSGRPGGVYVDLPAKLFGQTISVEEANKLLFKPIDPAPAQIPAEDAIARAADLIKNAKRPVIMLGKGAAYAQCDDEIRALVEETGIPFLPMGMAKGLLPDNHPQSAAATRAFALAQCDVCVLIGARLNWLMQHGKGKTWGDELKKYVQIDIQANEMDSNQPIAAPVVGDIKSAVSLLRKALKGAPKADAEWTGALKAKVDGNKAKLAGKMTAETPSGMMNYSNSLGVVRDFMLANPDISLVNEGANALDNTRMIVDMLKPRKRLDSGTWGVMGIGMGYCVAAAAVTGKPVIAVEGDSAFGFSGMELETICRYNLPVTVIIMNNGGIYKGNEADPQPGVISCTRLTRGRYDMMMEAFGGKGYVANTPAELKAALEEAVASGKPCLINAMIDPDAGVEAGRIKSLNVVSKVGKK fold1_MD_idx002077 test +isocitrate O=C([O-])[C@@H](O)C(=O)[C@H](O)[C@@H](O)COP(=O)([O-])[O-] MSLPMLQVALDNQTMDSAYETTRLIAEEVDIIEVGTILCVGEGVRAVRDLKALYPHKIVLADAAIADAGKILSRMCFEANADWVTVICCADINTAKGALDVAKEFNGDVQIELTGYWTWEQAQQWRDAGIGQVVYHRSRDAQAAGVAWGEADITAIKRLSDMGFKVTVTGGLALEDLPLFKGIPIHVFIAGRSIRDAASPVEAARQFKRSIAELWG fold1_MD_idx002079 test +isocitrate O=C([O-])[C@@H](O)C(=O)[C@H](O)[C@@H](O)COP(=O)([O-])[O-] MSLPMLQVALDNQTMDSAYETTRLIAEEVDIIEVGTILCVGEGVRAVRDLKALYPHKIVLADAKIADAGKILSRMCFEANADWVTVICCADINTAKGALDVAKEFNGDVQIELTGYWTWEQAQQWRDAGIGQVVYARSRDAQAAGVAWGEADITAIKRLSDMGFKVTVTGGLALEDLPLFKGIPIHVFIAGRSIRDAASPVEAARQFKRSIAELWG fold1_MD_idx002082 test +isocitrate O=C([O-])[C@@H](O)C(=O)[C@H](O)[C@@H](O)COP(=O)([O-])[O-] MSLPMLQVALDNQTMDSAYETTRLIAEEVDIIEVGTILCVGEGVRAVRDLKALYPHKIVLADARIADAGKILSRMCFEANADWVTVICCADINTAKGALDVAKEFNGDVQIELTGYWTWEQAQQWRDAGIGQVVYARSRDAQAAGVAWGEADITAIKRLSDMGFKVTVTGGLALEDLPLFKGIPIHVFIAGRSIRDAASPVEAARQFKRSIAELWG fold1_MD_idx002085 test +isocitrate O=C([O-])[C@@H](O)C(=O)[C@H](O)[C@@H](O)COP(=O)([O-])[O-] MSLPMLQVALDNQTMDSAYETTRLIAEEVDIIEVGTILCVGEGVRAVRDLKALYPHKIVLADAKIADAGKILSRMCFEANADWVTVICCADINTAKGALDVAKEFNGDVQIELTGYWTWEQAQQWRDAGIGQVVYARSVDAQAAGVAWGEADITAIKRLSDMGFKVTVTGGLALEDLPLFKGIPIHVFIAGRSIRDAASPVEAARQFKRSIAELWG fold1_MD_idx002087 test +isocitrate CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CC(=O)O MRGFGPGLTARRLLPLRLPPRPPGPRLASGQAAGALERMDELLRRAVPPTPAYELREKTPAPAEGQCADFVSFYGGLAETAQRAELLGRLARGFGVDHGQVAEQSAGVLHLRQQQREAAVLLQAEDRLRYALVPRYRGLFHHISKLDGGVRFLVQLRADLLEAQALKLVEGPDVREMNGVLKGMLSEWFSSGFLNLERVTWHSPCEVLQKISEAEAVHPVKNWMDMKRRVGPYRRCYFFSHCSTPGEPLVVLHVALTGDISSNIQAIVKEHPPSETEEKNKITAAIFYSISLTQQGLQGVELGTFLIKRVVKELQREFPHLGVFSSLSPIPGFTKWLLGLLNSQTKEHGRNELFTDSECKEISEITGGPINETLKLLLSSSEWVQSEKLVRALQTPLMRLCAWYLYGEKHRGYALNPVANFHLQNGAVLWRINWMADVSLRGITGSCGLMANYRYFLEETGPNSTSYLGSKIIKASEQVLSLVAQFQKNSKL fold1_MD_idx002089 test +isocitrate O=C([O-])c1cccnc1 MENESSESRNRARLAIMELANMISVPMSLNAAVRLGIADAIWNGGANSPLSAAEILPRLHLPSHTTIGGDPENLQRILRMLTSYGVFSEHLVGSIERKYSLTDVGKTLVTDSGGLSYAAYVLQHHQEALMRAWPLVHTAVVEPETEPYVKANGEAAYAQYGKSEEMNGLMQKAMSGVSVPFMKAILDGYDGFKSVDILVDVGGSAGDCLRMILQQFPNVREGINFDLPEVVAKAPNIPGVTHVGGDMFQSVPSADAIFMKWVLTTWTDEECKQIMKNCYNALPVGGKLIACEPVLPKETDESHRTRALLEGDIFVMTIYRTKGKHRTEEEFIELGLSAGFPTFRPFYIDYFYTILEFQK fold1_WT_idx002097 test +nad+ N[C@@H](CO)C(=O)O MAKRIVEPFRIKMVEKIRVPSREEREAALKEAGYNPFLLPSSAVYIDLLTDSGTNAMSDHQWAAMITGDEAFAGSRNYYDLKDKAKELFNYDYIIPAHQGRGAENILFPVLLKYKQKEGKAKNPVFISNFHFDTTAAHVELNGCKAINIVTEKAFDSETYDDWKGDFDIKKLKENIAQHGADNIVAIVSTVTCNSAGGQPVSMSNLKEVYEIAKQHGIFVVMDSARFCENAYFIKARDPKYKNATIKEVIFDMYKYADALTMSAKKDPLLNIGGLVAIRDNEEIFTLARQRCVPMEGFVTYGGLAGRDMAAMVQGLEEGTEEEYLHYRIGQVKYLGDRLREAGIPIQYPTGGHAVFVDCKKLVPQIPGDQFPAQAVINALYLESGVRAVEIGSFLLGRDPATGEQKHADMEFMRLTIARRVYTNDHMDYIADALIGLKEKFATLKGLEFEYEPPVLRHFTARLKPIE fold1_MD_idx002118 test +mn2+ O=C(O)CCC(=O)C1=CC=C[C@@H](O)[C@@H]1C(=O)O MRTVKVFEEAWPLHTPFVIARGSRSEARVVVVELEEEGIKGTGECTPYPRYGESDASVMAQIMSVVPQLEKGLTREELQKILPAGAARNALDCALWDLAARRQQQSLADLIGITLPETVITAQTVVIGTPDQMANSASTLWQAGAKLLKVKLDNHLISERMVAIRTAVPDATLIVDANESWRAEGLAARCQLLADLGVAMLEQPLPAQDDAALENFIHPLPICADESCHTRSNLKALKGRYEMVNIKLDKTGGLTEALALATEARAQGFSLMLGCMLCTSRAISAALPLVPQVSFAGLDGPTWLAVDVEPALQFTTGELHL fold1_MD_idx002120 test +mn2+ O=P(O)(O)OC[C@@H](O)[C@@H](O)c1c[nH]c2ccccc12 MERYESLFAQLKERKEGAFVPFVTLGDLGIEQSLKIIDTLIEAGADALELGIPFSDPLADGPTIQNATLRAFAAGVTPAQCFEMLALIRQKHPTIPIGLLMYANLVFNKGIDEFYAQCEKVGVDSVLVADVPVEESAPFRQAALRHNVAPIFICPPNADDDLLRQIASYGRGYTYLLSRAGVTGAENRAALPLNHLVAKLKEYNAAPPLQGFGISAPDQVKAAIDAGAAGAISGSAIVKIIEQHINEPEKMLAALKVFVQPMKAATRS fold1_MD_idx002130 test +mn2+ O=P([O-])([O-])[O-] MNSVFQGRSLLAEKDFSRAELEYLVDFSIHLKELKKKGIPHHYLEGKNIALLFEKTSTRTRSAFTTAAIDLGAHPEYLGANDIQLGKKESVEDTAIVLGSMFDGIEFRGFSQEVVEDLAKYSGVPVWNGLTDQWHPTQMIADFMTVKENFGRLEGITLVYVGDGRNNMANSLLVTGAILGVNVRICAPKELFPSDEVVNYAKEFAKESGAELMITDDVAKGVKGANVLYTDVWVSMGEEDKFEERVNLLKPYQINMAMLEKTENMDGDLIVLHCLPAFHDTKTQYGEMVAEKFGITEMEITDEVFRSKYGRQFEEAENRMHSIKAIMAATLGNLFIPRV fold1_WT_idx002134 test +mn2+ O=P(O)(O)OC[C@@H](O)[C@@H](O)c1c[nH]c2ccccc12 MERYESLFAQLKERKEGAFVPFVTLGDPGIEQSLKIIDTLIEAGADALELGIPFSDPLADGPTIQNVTLRAFAAGVTPAQCFEMLALIRQKHPTIPIGLLMYANLVFNKGIDEFYAQCEKVGVDSVLVADVPVEESAPFRQAALRHNVAPIFICPPNADDDLLRQIASYGRGYTYLLSRAGVTGAENRAALPLNHLVAKLKEYNAAPPLQGFGISAPDQVKAAIDAGAAGAISGSAIVKIIEQHINEPEKMLAALKVFVQPMKAATRS fold1_MD_idx002137 test +mn2+ N=C(O)NCCC[C@H](N)C(=O)O MKRDYVTTETYTKEEMHYLVDLSLKIKEAIKNGYYPQLLKNKSLGMIFQQSSTRTRVSFETAMEQLGGHGEYLAPGQIQLGGHETIEDTSRVLSRLVDILMARVERHHSIVDLANCATIPVINGMSDYNHPTQELGDLCTMVEHLPEGKKLEDCKVVFVGDATQVCFSLGLITTKMGMNFVHFGPEGFQLNEEHQAKLAKNCEVSGGSFLVTDDASSVEGADFLYTDVWYGLYEAELSEEERMKVFYPKYQVNQEMMDRAGANCKFMHCLPATRGEEVTDEVIDGKNSICFDEAENRLTSIRGLLVYLMNDYEAKNPYDLIKQAEAKKELEVFLDTQSI fold1_WT_idx002137 test +mn2+ O=P(O)(O)OC[C@@H](O)[C@@H](O)c1c[nH]c2ccccc12 MERYESLFAQLKERKEGAFVPFVTLGDPGIEQSLKIIDTLIEAGADALELGIPFSDPLADGPTIQNATLRAFAAGVTPAQRFEMLALIRQKHPTIPIGLLMYANLVFNKGIDEFYAQCEKVGVDSVLVADVPVEESAPFRQAALRHNVAPIFICPPNADDDLLRQIASYGRGYTYLLSRAGVTGAENRAALPLNHLVAKLKEYNAAPPLQGFGISAPDQVKAAIDAGAAGAISGSAIVKIIEQHINEPEKMLAALKVFVQPMKAATRS fold1_MD_idx002139 test +isocitrate O=C[C@H](O)[C@H](O)COP(=O)(O)O MSNAEHLANIMVERFISAVKNGVDLVPVVADSTSTAKIAPFIKEFPDRLVNVGIAEQSLVGCAAGLALGGKVAVTCNAAPFLISRANEQVKVDVCYNNTNVKLFGLNSGASYGPLASTHHSIDDIGVMRGFGNIQIFAPSSPNECRQIIDYAINYVGPVYIRLDGKELPEIHNDDYEFVPGQIDVLRKGGKIALVAMGSTVYEIVDAAVKLAEKGIEVTVVNVPSIRPCDTEALFNAIKDCKYVISVEEHNINGGVGSLVAEVIAEHGAPITLKRRGIADGGYALAGDRKSMRKHHGIDADSIVDLALSLN fold1_WT_idx002145 test +isocitrate CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccccc1 MAPLVKNHGEPQHAKILAIGTANPPNVYYQKDYPDFLFRVTKNEHRTDLREKFDRICEKSRTRKRYLHLTEEILKANPSIYTYGAPSLDVRQDMLNSEVPKLGQQAALKAIKEWGQPISKITHLIFCTASCVDMPGADFQLVKLLGLNPSVTRTMIYEAGCYAGATVLRLAKDFAENNEGARVLVVCAEITTVFFHGLTDTHLDILVGQALFADGASAVIVGANPEPKIERPLFEIVACRQTIIPNSEHGVVANIREMGFTYYLSGEVPKFVGGNVVDFLTKTFEKVDGKNKDWNSLFFSVHPGGPAIVDQVEEQLGLKEGKLRATRHVLSEYGNMGAPSVHFILDDMRKKSIEEGKSTTGEGLEWGVVIGIGPGLTVETAVLRSESIPC fold1_WT_idx002160 test +isocitrate N[C@@H](CO)C(=O)O MERYESLFAQLKERKEGAFVPFVTLGDPGIEQSLKIIDTLIEAGADALELGIPFSDPLADGPTIQNATLRAFAAGVTPAQCFEMLALIRQKHPTIPIGLLIYANLVFNKGIDEFYAQCEKVGVDSVLVADVPVEESAPFRQAALRHNVAPIFICPPNADDDLLRQIASYGRGYTYLLSRAGVTGAENRAALPLNHLVAKLKEYNAAPPLQGFGISAPDQVKAAIDAGAAGAISGSAIVKIIEQHINEPEKMLAALKVFVQPMKAATRS fold1_MD_idx002163 test +isocitrate CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CC(=O)O MNHLRAEGPASVLAIGTANPENILLQDEFPDYYFRVTKSEHMTQLKEKFRKICDKSMIRKRNCFLNEEHLKQNPRLVEHEMQTLDARQDMLVVEVPKLGKDACAKAIKEWGQPKSKITHLIFTSASTTDMPGADYHCAKLLGLSPSVKRVMMYQLGCYGGGTVLRIAKDIAENNKGARVLAVCCDIMACLFRGPSESDLELLVGQAIFGDGAAAVIVGAEPDESVGERPIFELVSTGQTILPNSEGTIGGHIREAGLIFDLHKDVPMLISNNIEKCLIEAFTPIGISDWNSIFWITHPGGKAILDKVEEKLHLKSDKFVDSRHVLSEHGNMSSSTVLFVMDELRKRSLEEGKSTTGDGFEWGVLFGFGPGLTVERVVVRSVPIKY fold1_WT_idx002170 test +2-oxoglutarate CC([O-])=N[C@@H]1[C@@H](O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)[C@@H](OS(=O)(=O)O)[C@@H](CO)O[C@H]1O MLILSFLCPAFLNAQIVTDERMFSFEEPQLPACITGVQSQLGISGAHYKDGKHSLEWTFEPNGRLELRKDLKFEKKDPTGKDLYLSAFIVWIYNEQPQDAAIEFEFLKDGRKCASFPFGINFKGWRAAWVCYERDMQGTPEEGMNELRIVAPDAKGRLFIDHLITATKVDARAQTADLQVPFVNAGTTNHWLVLYKHSLLKPDIELTPVSDKQRQEMKLLEKRFRDMIYTKGKVTEKEAETIRKKYDLYQITYKDGQVSGVPVFMVRASEAYERMIPDWDKDMLTKMGIEMRAYFDLMKRIAVAYNNSEAGSPIRKEMRRKFLAMYDHITDQGVAYGSCWGNIHHYGYSVRGLYPAYFLMKDVLREEGKLLEAERTLRWYAITNEVYPKPEGNGIDMDSFNTQTTGRIASILMMEDTPEKLQYLKSFSRWIDYGCRPAPGLAGSFKVDGGAFHHRNNYPAYAVGGLDGATNMIYLFSRTSLAVSELAHRTVKDVLLAMRFYCNKLNFPLSMSGRHPDGKGKLVPMHYAIMAIAGTPDGKGDFDKEMASAYLRLVSSDSSSAEQAPEYMPKVSNAQERKIAKRLVENGFRAEPDPQGNLSLGYGCVSVQRRENWSAVARGHSRYLWAAEHYLGHNLYGRYLAHGSLQILTAPPGQTVTPTTSGWQQEGFDWNRIPGVTSIHLPLDLLKANVLNVDTFSGMEEMLYSDEAFAGGLSQGKMNGNFGMKLHEHDKYNGTHRARKSFHFIDGMIVCLGSDIENTNMDYPTETTIFQLAVTDKAAHDYWKNNAGEGKVWMDHLGTGYYVPVAARFEKNFPQYSRMQDTGKETKGDWVSLIIDHGKAPKAGSYEYAILPGTDRKTMTAFAKKPAYSVLQQDRNAHILESPSDRITSYVLFETPQSLLPGGLLQRTDTSCLVMVRKESADKVLLTVAQPDLALYRGPSDEAFDKDGKRMERSIYSRPWIDNESGEIPVTVTLKGRWKVVETPYCKVVSEDKKQTVLRFLCKDGASYEVELEK fold1_MD_idx002180 test +mg2+ CC(C(=O)O)C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MNNLAFLFPGQGSQFVGMGKSFWNDFVLAKRLFEEASDAISMDVKKLCFDGDMTELTRTMNAQPAILTVSVIAYQVYMQEIGIKPHFLAGHSLGEYSALVCAGVLSFQEAVKLIRQRGILMQNADPEQLGTMAAITQVYIQPLQDLCTEISTEDFPVGVACMNSDQQHVISGHRQAVEFVIKKAERMGANHTYLNVSAPFHSSMMRSASEQFQTALNQYSFRDAEWPIISNVTAIPYNNGHSVREHLQTHMTMPVRWAESMHYLLLHGVTEVIEMGPKNVLVGLLKKITNHIAAYPLGQTSDLHLLSDSAERNENIVNLRKKQLNKMMIQSIIARNYNKDAKTYSNLTTPLFPQIQLLKERVERKEVELSAEELEHSIHLCQLICEAKQLPTWEQLRILK fold1_WT_idx002198 test +nadph CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O MKKPNGTNGASSSLEPPPSTFQPLCHPLVEEVSKEVDGYFLQHWNFPNEKARKKFVAAGFSRVTCLYFPKALDDRIHFACRLLTVLFLIDDLLEYMSFEEGSAYNEKLIPISRGDVLPDRSIPVEYIIYDLWESMRAHDREMADEILEPVFLFMRAQTDRTRARPMGLGGYLEYRERDVGKELLAALMRFSMGLKLSPSELQRVREIDANCSKHLSVVDDIYSYEKELYTSKTAHSEGGILCTSVQILAQEADVTAEAAKRVLFVMCREWELRHQLLVARLSAEGLETPGLAAYVEGLEYQMSGNELWSQTTLRYSVVVD fold1_MD_idx002201 test +nadph Cc1ncc(COP(=O)(O)O)c(C=O)c1O MDGPVAEHAKQEPFHVVTPLLESWALSQVAGMPVFLKCENVQPSGSFKIRGIGHFCQEMAKKGCRHLVCSSAGNAGIAAAYAARKLGIPATIVLPESTSLQVVQRLQGEGAEVQLTGKVWDEANLRAQELAKRDGWENVPPFDHPLIWKGHASLVQELKAVLRTPPGALVLAVGGGGLLAGVVAGLLEVGWQHVPIIAMETHGAHCFNAAITAGKLVTLPDITSVAKSLGAKTVAARALECMQVCKIHSEVVEDTEAVSAVQQLLDDERMLVEPACGAALAAIYSGLLRRLQAEGCLPPSLTSVVVIVCGGNNINSRELQALKTHLGQV fold1_MD_idx002203 test +nadph N[C@H](CCO)C(=O)O MPIRVPDELPAVNFLREENVFVMTTSRASGQEIRPLKVLILNLMPKKIETENQFLRLLSNSPLQVDIQLLRIDSRESRNTPAEHLNNFYCNFEDIQDQNFDGLIVTGAPLGLVEFNDVAYWPQIKQVLEWSKDHVTSTLFVCWAVQAALNILYGIPKQTRTEKLSGVYEHHILHPHALLTRGFDDSFLAPHSRYADFPAALIRDYTDLEILAETEEGDAYLFASKDKRIAFVTGHPEYDAQTLAQEFFRDVEAGLDPDVPYNYFPHNDPQNTPRASWRSHGNLLFTNWLNYYVYQITPYDLRHMNPTLD fold1_WT_idx002204 test +isocitrate Cc1ncc(COP(=O)(O)O)c(C=O)c1O MMSGEPLHVKTPIRDSMALSKMAGTSVYLKMDSAQPSGSFKIRGIGHFCKRWAKQGCAHFVCSSAGNAGMAAAYAARQLGVPATIVVPSTTPALTIERLKNEGATVKVVGELLDEAFELAKALAKNNPGWVYIPPFDDPLIWEGHASIVKELKETLWEKPGAIALSVGGGGLLCGVVQGLQEVGWGDVPVIAMETFGAHSFHAATTAGKLVSLPKITSVAKSLGVKTVGAQALKLFQEHPIFSEVISDQEAVAAIEKFVDDEKILVEPACGAALAAVYSHVIQKLQLEGNLRTPLPSLVVIVCGGSNISLAQLRALKEQLGMTNRLPK fold1_MD_idx002205 test +nad+ CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MGLRTAKKRGLGGGGKWKREEGGGTRGRREVRPACFLQSGGRGDPGDVGGPAGNPGCSPHPRAATRPPPLPAHTPAHTPEWCGAASAEAAEPRRAGPHLCIPAPGLTKTPILEKVPRKMAAKTPSSEESGLPKLPVPPLQQTLATYLQCMRHLVSEEQFRKSQAIVQQFGAPGGLGETLQQKLLERQEKTANWVSEYWLNDMYLNNRLALPVNSSPAVIFARQHFPGTDDQLRFAASLISGVLSYKALLDSHSIPTDCAKGQLSGQPLCMKQYYGLFSSYRLPGHTQDTLVAQNSSIMPEPEHVIVACCNQFFVLDVVINFRRLSEGDLFTQLRKIVKMASNEDERLPPIGLLTSDGRSEWAEARTVLVKDSTNRDSLDMIERCICLVCLDAPGGVELSDTHRALQLLHGGGYSKNGANRWYDKSLQFVVGRDGTCGVVCEHSPFDGIVLVQCTEHLLKHVTQSSRKLIRADSVSELPAPRRLRWKCSPEIQGHLASSAEKLQRIVKNLDFIVYKFDNYGKTFIKKQKCSPDAFIQVALQLAFYRLHRRLVPTYESASIRRFQEGRVDNIRSATPEALAFVRAVTDHKAAVPASEKLLLLKDAIRAQTAYTVMAITGMAIDNHLLALRELARAMCKELPEMFMDETYLMSNRFVLSTSQVPTTTEMFCCYGPVVPNGYGACYNPQPETILFCISSFHSCKETSSSKFAKAVEESLIDMRDLCSLLPPTESKPLATKEKATRPSQGHQP fold1_WT_idx002212 test +nadp+ N[C@@H](Cc1ccc(O)cc1)C(=O)O MLAMSPPKPAVELDRHIDLDQAHAVASGGARIVLAPPARDRCRASEARLGAVIREARHVYGLTTGFGPLANRLISGENVRTLQANLVHNLASGVGPVLDWTTARAMVLARLVSIAQGASGASEGTIARLIDLLNSELAPAVPSRGTVGASGDLTPLAHMVLCLQGRGDFLDRDGTRLDGAEGLRRGRLQPLDLSHRDALALVNGTSAMTGIALVNAHACRHLGNWAVALTALLAECLRGRTEAWAAALSDLRPHPGQKDAAARLRARVDGSARVVRHVIAERRLDAGDIGTEPEAGQDAYSLRCAPQVLGAGFDTLAWHDRVLTIELNAVTDNPVFPPDGSVPALHGGNFMGQHVALTSDALATAVTVLAGLAERQIARLTDERLNRGLPPFLHRGPAGLNSGFMGAQVTATALLAEMRATGPASIHSISTNAANQDVVSLGTIAARLCREKIDRWAEILAILALCLAQAAELRCGSGLDGVSPAGKKLVQALREQFPPLETDRPLGQEIAALATHLLQQSPV fold1_MD_idx002215 test +nadp+ CC(=O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MAVLAALLRSGARSRSPLLRRLVQEIRYVERSYVSKPTLKEVVIVSATRTPIGSFLGSLSLLPATKLGSIAIQGAIEKAGIPKEEVKEAYMGNVLQGGEGQAPTRQAVLGAGLPISTPCTTINKVCASGMKAIMMASQSLMCGHQDVMVAGGMESMSNVPYVMNRGSTPYGGVKLEDLIVKDGLTDVYNKIHMGSCAENTAKKLNIARNEQDAYAINSYTRSKAAWEAGKFGNEVIPVTVTVKGQPDVVVKEDEEYKRVDFSKVPKLKTVFQKENGTVTAANASTLNDGAAALVLMTADAAKRLNVTPLARIVAFADAAVEPIDFPIAPVYAASMVLKDVGLKKEDIAMWEVNEAFSLVVLANIKMLEIDPQKVNINGGAVSLGHPIGMSGARIVGHLTHALKQGEYGLASICNGGGGASAMLIQKL fold1_WT_idx002223 test +nadp+ CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(O)=N[C@@H](CCCCN)C(O)=N[C@H](C)C(O)=N[C@H](C)C(=O)O)C(=O)O MPVLNLNDPQAVERYEEFMRQSPYGQVTQDLGWAKVKNNWEPVDVYLEDDQGAIIAAMSMLLGDTPTDKKFAYASKGPVMDVTDVDLLDRLVDEAVKALDGRAYVLRFDPEVAYSDEFNTTLQDHGYVTRNRNVADAGMHATIQPRLNMVLDLTKFPDAKTTLDLYPSKTKSKIKRPFRDGVEVHSGNSATELDEFFKTYTTMAERHGITHRPIEYFQRMQAAFDADTMRIFVAEREGKLLSTGIALKYGRKIWYMYAGSMDGNTYYAPYAVQSEMIQWALDTNTDLYDLGGIESESTDDSLYVFKHVFVKDAPREYIGEIDKVLDPEVYAELVKD fold1_WT_idx002226 test +nadp+ CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MSAILSTTSKSFLSRGSTRQCQNMQKALFALLNARHYSSASEQTLKERFAEIIPAKAEEIKKFKKEHGKTVIGEVLLEQAYGGMRGIKGLVWEGSVLDPEEGIRFRGRTIPEIQRELPKAEGSTEPLPEALFWLLLTGEIPTDAQVKALSADLAARSEIPEHVIQLLDSLPKDLHPMAQFSIAVTALESESKFAKAYAQGVSKKEYWSYTFEDSLDLLGKLPVIASKIYRNVFKDGKITSTDPNADYGKNLAQLLGYENKDFIDLMRLYLTIHSDHEGGNVSAHTTHLVGSALSSPYLSLAAGLNGLAGPLHGRANQEVLEWLFKLREEVKGDYSKETIEKYLWDTLNAGRVVPGYGHAVLRKTDPRYTAQREFALKHFPDYELFKLVSTIYEVAPGVLTKHGKTKNPWPNVDSHSGVLLQYYGLTEASFYTVLFGVARAIGVLPQLIIDRAVGAPIERPKSFSTEKYKELVKKIESKN fold1_WT_idx002229 test +nadp+ O=C(O)C[C@H](Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)C(=O)O MIERYSRPEMSAIWTDENRFQAWLEVEILACEAWAELGVIPKEDVKVMRENASFDINRILEEEKDTRHDVVAFTRAVSESLGEERKWVHYGLTSTDVVDTALSYLLKQANDILLKDLERFVDIIKEKAKEHKYTVMMGRTHGVHAEPTTFGLKLALWHEEMKRNLERFKQAKAGIEVGKISGAVGTYANIDPFVEQYVCEKLGLKAAPISTQTLQRDRHADYMATLALIATSIEKFAVEIRGLQKSETREVEEFFAKGQKGSSAMPHKRNPIGSENMTGMARVIRGYMMTAYENVPLWHERDISHSSAERIILPDATIALNYMLNRFSNIVKNLTVFPENMKRNMDRTLGLIYSQRVLLALIDTGLTREEAYDTVQPKAMEAWEKQVPFRELVEAEEKITSRLSPEKIADCFDYNYHLKNVDLIFERLGLA fold1_MD_idx002230 test +isocitrate O=C(O)C[C@H](Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)C(=O)O MIERYSRPEMSAIWTDENRFQAWLEVEILACEAWAELGVIPKEDVKVMRENASFDINRILEDEKRTRHDVVAFTRAVSESLGEERKWVHYGLTSTDVVDTALSYLLKQANDILLKDLERFVDIIKEKAKEHKYTVMMGRTHGVHAEPTTFGLKLALWHEEMKRNLERFKQAKAGIEVGKISGAVGTYANIDPFVEQYVCEKLGLKAAPISTQTLQRDRHADYMATLALIATSIEKFAVEIRGLQKSETREVEEFFAKGQKGSSAMPHKRNPIGSENMTGMARVIRGYMMTAYENVPLWHERDISHSSAERIILPDATIALNYMLNRFSNIVKNLTVFPENMKRNMDRTLGLIYSQRVLLALIDTGLTREEAYDTVQPKAMEAWEKQVPFRELVEAEEKITSRLSPEKIADCFDYNYHLKNVDLIFERLGLA fold1_MD_idx002236 test +isocitrate O=C(O)CC(=O)C(=O)O MADTKAKLTLNGDTAVELDVLKGTLGQDVIDIRTLGSKGVFTFDPGFTSTASCESKITFIDGDEGILLHRGFPIDQLATDSNYLEVCYILLNGEKPTQEQYDEFKTTVTRHTMIHEQITRLFHAFRRDSHPMAVMCGITGALAAFYHDSLDVNNPRHREIAAFRLLSKMPTMAAMCYKYSIGQPFVYPRNDLSYAGNFLNMMFSTPCEPYEVNPILERAMDRILILHADHEQNASTSTVRTAGSSGANPFACIAAGIASLWGPAHGGANEAALKMLEEISSVKHIPEFVRRAKDKNDSFRLMGFGHRVYKNYDPRATVMRETCHEVLKELGTKDDLLEVAMELENIALNDPYFIEKKLYPNVDFYSGIILKAMGIPSSMFTVIFAMARTVGWIAHWSEMHSDGMKIARPRQLYTGYEKRDFKSDIKR fold1_WT_idx002237 test +isocitrate CCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MTEPTIHKGLAGVTADVTAISKVNSDTNSLLYRGYPVQELAAKCSFEQVAYLLWNSELPNDSELKAFVNFERSHRKLDENVKGAIDLLSTACHPMDVARTAVSVLGANHARAQDSSPEANLEKAMSLLATFPSVVAYDQRRRRGEELIEPREDLDYSANFLWMTFGEEAAPEVVEAFNVSMILYAEHSFNASTFTARVITSTLADLHSAVTGAIGALKGPLHGGANEAVMHTFEEIGIRKDESLDEAATRSKAWMVDALAQKKKVMGFGHRVYKNGDSRVPTMKSALDAMIKHYDRPEMLGLYNGLEAAMEEAKQIKPNLDYPAGPTYNLMGFDTEMFTPLFIAARITGWTAHIMEQVADNALIRPLSEYNGPEQRQVP fold1_WT_idx002240 test +adenosine 2',5'-bisphosphate N[C@@H](CC(=O)O)C(=O)O MKTIGILGGMGPLATAELFRRIVIKTPAKRDQEHPKVIIFNNPQIPDKTAYILGKGEDPRPQLIWTAKRLEECGADFIIMPCNTAHAFVEDIRKAIKIPIISMIEETAKKVKELGFKKAGLLATTGTIVSGVYEKEFSKYGVEIMTPTEDEQKDVMRGIYEGVKAGNLKLGRELLLKTAKILEERGAECIIAGCTEVSVVLKQDDLKVPLIDPMDVIAEVAVKVALEK fold1_MD_idx002247 test +l-malate N[C@@H](CC(=O)O)C(=O)O MKTIGILGGMGPLATAELFRRIVIKTPAKRDQEHPKVIIFNNPQIPDRTAYILGKGEDPRPQLIWTAKRLEECGADFIIMPCNTAHAFVEDIRKAIKIPIISMIEETAKKVKELGFKKAGLLATTGTIVSGVYEKEFSKYGVEIMTPTEDEQKDVMRGIYEGVLAGNLKLGRELLLKTAKILEERGAECIIAGCTEVSVVLKQDDLKVPLIDPMDVIAEVAVKVALEK fold1_MD_idx002248 test +mg2+ O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MAERVLTRVHSLRERVDATLAAHRNEILLFLSRIESHGKGILKPHELLAEFDAIRQDDKNKLNEHAFEELLKSTQEAIVLPPWVALAIRLRPGVWEYIRVNVNALVVEELSVPEYLQFKEELVDGASNGNFVLELDFEPFTASFPKPTLTKSIGNGVEFLNRHLSAKMFHDKESMTPLLEFLRAHHYKGKTMMLNDRIQNSNTLQNVLRKAEEYLIMLPPETPYFEFEHKFQEIGLEKGWGDTAERVLEMVCMLLDLLEAPDSCTLEKFLGRIPMVFNVVILSPHGYFAQENVLGYPDTGGQVVYILDQVPALEREMLKRIKEQGLDIIPRILIVTRLLPDAVGTTCGQRIEKVYGAEHSHILRVPFRTEKGIVRKWISRFEVWPYMETFIEDVAKEISAELQAKPDLIIGNYSEGNLAASLLAHKLGVTQCTIAHALEKTKYPDSDIYWKKFDEKYHFSSQFTADLIAMNHTDFIITSTFQEIAGSKDTVGQYESHMAFTMPGLYRVVHGINVFDPKFNIVSPGADINLYFSYSETEKRLTAFHPEIDELLYSDVENDEHLCVLKDRTKPILFTMARLDRVKNLTGLVEWYAKNPRLRGLVNLVVVGGDRRKESKDLEEQAEMKKMYELIETHNLNGQFRWISSQMNRVRNGELYRYIADTKGAFVQPAFYEAFGLTVVEAMTCGLPTFATNHGGPAEIIVHGKSGFHIDPYHGEQAADLLADFFEKCKKDPSHWETISMGGLKRIEEKYTWQIYSESLLTLAAVYGFWKHVSKLDRLEIRRYLEMFYALKYRKMAEAVPLAAE fold1_WT_idx002250 test +d-apionate N[C@H](CC(=O)O)C(=O)O MKTIGILGGMGPLATAELFRRIVIKTPAKRDQEHPKVIIFNNPQIPDRTAYILGKGEDPRPQLIWTAKRLEECGADFIIMPCNTAHAFVEDIRKAIKIPIISMIEETAKKVKELGFKKAGLLATTGTIVSGVYEKEFSKYGVEIMTPTEDEQKDVMRGIYEGVLAGNLKLGRELLLKTAKILEERGAECIIAGCTEVSVVLKQDDLKVPLIDPMDVIAEVAVKVALEK fold1_MD_idx002254 test +nadp+ C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O MKKTFKLILVLMLSLTLVFGLTAPIQAASDTAVSNVVNYSTDVIYQIVTDRFVDGNTSNNPTGDLYDPTHTSLKKYFGGDWQGIINKINDGYLTGMGVTAIWISQPVENIYAVLPDSTFGGSTSYHGYWARDFKRTNPYFGSFTDFQNLINTAHAHNIKVIIDFAPNHTSPASETDPTYAENGRLYDNGTLLGGYTNDTNGYFHHYGGTDFSSYEDGIYRNLFDLADLNQQNSTIDSYLKSAIKVWLDMGIDGIRLDAVKHMPFGWQKNFMDSILSYRPVFTFGEWFLGTNEIDVNNTYFANESGMSLLDFRFSQKVRQVFRDNTDTMYGLDSMIQSTASDYNFINDMVTFIDNHDMDRFYNGGSTRPVEQALAFTLTSRGVPAIYYGTEQYMTGNGDPYNRAMMTSFNTSTTAYNVIKKLAPLRKSNPAIAYGTTQQRWINNDVYIYERKFGNNVALVAINRNLSTSYNITGLYTALPAGTYTDVLGGLLNGNSISVASDGSVTPFTLSAGEVAVWQYVSSSNSPLIGHVGPTMTKAGQTITIDGRGFGTTSGQVLFGSTAGTIVSWDDTEVKVKVPSVTPGKYNISLKTSSGATSNTYNNINILTGNQICVRFVVNNASTVYGENVYLTGNVAELGNWDTSKAIGPMFNQVVYQYPTWYYDVSVPAGTTIQFKFIKKNGNTITWEGGSNHTYTVPSSSTGTVIVNWQQ fold1_WT_idx002258 test +2-deoxy-6-phospho-d-gluconate O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSNYHVAVLAFPFATHAGLLLGLVQRLANALPNVTFTFFNTSKSNSSLFTTPHDNNIKPFNISDGVPEGYVVGKGGIEALIGLFFKSAKENIQNAMAAAVEESGKKITCVMADAFMWFSGEIAEELSVGWIPLWTSAAGSLSVHVYTDLIRENVEAQGIAGREDEILTFIPGFAELRLGSLPSGVVSGDLESPFSVMLHKMGKTIGKATALPVNSFEELDPPIVEDLKSKFNNFLNVGPFNLTTPPPSANITDEYGCIAWLDKQEPGSVAYIGFGTVATPPPNELKAMAEALEESKTPFLWSLKDLFKSFFPEGFLERTSEYGKIVSWAPQVQVLSHGSVGVFINHCGWNSVLESIAAGVPVICRPFFGDHQLNAWMVEKVWKIGVKIEGGVFTKDGTMLALDLVLSKDKRNTELKQQIGMYKELALNAVGPSGSSAENFKKLVDIITSCN fold1_WT_idx002279 test +d-galactose O=C(CO)COP(=O)(O)O MAPRKFFVGGNWKMNGDKKSLGELIHTLNGAKLSADTEVVCGAPSIYLDFARQKLDAKIGVAAQNCYKVPKGAFTGEISPAMIKDIGAAWVILGHSDRRHVFGESDELIGQKVAHALAEGLGVIACIGEKLDEREAGITEKVVFEQTKAIADNVKDWSKVVLAYDPVWAIGTGKTATPQQAQEVHEKLRGWLKSHVSDAVAQSTRIIYGGSVTGGNCKELASQHDVDGFLVGGASLKPEFVDIINAKH fold1_MD_idx002283 test +d-galactose OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O MNMSCKFEIVLLVSWWLLLVLVFGVESSMFSEFDRLDFPKHFIFGASSCAYQVEGAAFEDGRTLSTFDIAAHSGHLPGNGDITSDEYHKYKEDVELMVETGLDAYRFSISWSRLIPNGRGPVNPKGLEYYNNLVNALLTKGTQPHVTLLHSDLPQALRDEYGGLFISPKFIDDFVAYADVCFREFGDRVLHWTTFNEANFLAFGDENTPASALYLSAHHLLLAHASATRLYRENYQASQRGFIGINVYAYDFIPETNTEVDVIAAKRARDFFIGWFVQPLMNGEYPLTMRKNGGPRLPKFTPNETELLTGSYDFIGLNYYTAKTVKDDPVMLTVEPRNYYTDQGLISSYLGNIDPYQGHPFFNTPWGLHDVLQQFKQVYGNPPVYIHENGEVGDHDADYDKLINDIPRVEYLQGHIRAVLDAVRNGSNVKGYFVWSFLDMYELMYGTKFTFGLYYIDFNDPKLTRHPKLSQKWYSRFLKGEKASTKASIHTPNEAETHTYFY fold1_WT_idx002283 test +nadp+ COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O MNMSCKFEIVLLVSWWLLLVLVFGVESSMFSEFDRLDFPKHFIFGASSCAYQVEGAAFEDGRTLSTFDIAAHSGHLPGNGDITSDEYHKYKEDVELMVETGLDAYRFSISWSRLIPNGRGPVNPKGLEYYNNLVNALLTKGTQPHVTLLHSDLPQALRDEYGGLFISPKFIDDFVAYADVCFREFGDRVLHWTTFNEANFLAFGDENTPASALYLSAHHLLLAHASATRLYRENYQASQRGFIGINVYAYDFIPETNTEVDVIAAKRARDFFIGWFVQPLMNGEYPLTMRKNGGPRLPKFTPNETELLTGSYDFIGLNYYTAKTVKDDPVMLTVEPRNYYTDQGLISSYLGNIDPYQGHPFFNTPWGLHDVLQQFKQVYGNPPVYIHENGEVGDHDADYDKLINDIPRVEYLQGHIRAVLDAVRNGSNVKGYFVWSFLDMYELMYGTKFTFGLYYIDFNDPKLTRHPKLSQKWYSRFLKGEKASTKASIHTPNEAETHTYFY fold1_WT_idx002285 test +nadp+ OC[C@H]1O[C@@H]([O+]=c2cc3oc(-c4ccc(O)c(O)c4)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc-3c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O MNMSCKFEIVLLVSWWLLLVLVFGVESSMFSEFDRLDFPKHFIFGASSCAYQVEGAAFEDGRTLSTFDIAAHSGHLPGNGDITSDEYHKYKEDVELMVETGLDAYRFSISWSRLIPNGRGPVNPKGLEYYNNLVNALLTKGTQPHVTLLHSDLPQALRDEYGGLFISPKFIDDFVAYADVCFREFGDRVLHWTTFNEANFLAFGDENTPASALYLSAHHLLLAHASATRLYRENYQASQRGFIGINVYAYDFIPETNTEVDVIAAKRARDFFIGWFVQPLMNGEYPLTMRKNGGPRLPKFTPNETELLTGSYDFIGLNYYTAKTVKDDPVMLTVEPRNYYTDQGLISSYLGNIDPYQGHPFFNTPWGLHDVLQQFKQVYGNPPVYIHENGEVGDHDADYDKLINDIPRVEYLQGHIRAVLDAVRNGSNVKGYFVWSFLDMYELMYGTKFTFGLYYIDFNDPKLTRHPKLSQKWYSRFLKGEKASTKASIHTPNEAETHTYFY fold1_WT_idx002286 test +d-xylose O=C[C@H](O)COP(=O)(O)O MTKIAMANFKSAMPIFKSHAYLKELEKTLKPQHFDRVFVFPDFFGLLPNSFLHFTLGVQNAYPRDCGAFTGEITSKHLEELKIHTLLIGHSERRTLLKESPSFLKEKFDFFKSKNFKIVYCIGEELTTREKGFKAVKEFLSEQLENIDLNYPNLVVAYEPIWAIGTKKSASLEDIYLTHGFLAQILNQKTPLLYGGSVNTQNAKEILGIDSVDGLLIGSASWELENFKTIISFL fold1_MD_idx002287 test +nad+ C[C@]12CCC(=O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 MNTPEHMTAVVQRYVAALNAGDLDGIVALFADDATVEDGVGSEPRSGTAAIREFYANSLKLPLAVELTQEVRAVANEAAFAFTVSFEYQGRKTVVAPIDHFRFNGAGKVVSMRALFGEKNIHAGA fold1_MD_idx002312 test +5beta-androstane-3alpha,17beta-diol CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H]2C[C@H]1OO2 MPNYKLLYFNMRGRAEIIRYIFAYLDIKYEDHRIEQADWPKIKPTLPFGKIPVLEVEGLTLHQSLAIARYLTKNTDLAGKTELEQCQVDAVVDTLDDFMSLFPWAEENQDLKERTFNDLLTRQAPHLLKDLDTYLGDKEWFIGNYVTWADFYWDICSTTLLVLKPDLLGIYPRLVSLRNKVQAIPAISAWILKRPQTKF fold1_MD_idx002319 test +3alpha,12alpha-dihydroxy-5beta-cholanate [Mg+2] MVKIVTVKTQAYQDQKPGTSGLRKRVKVFQSSANYAENFIQSIISTVEPAQRQEATLVVGGHGRFYMKEAIQLIARIAAANGIGRLVIGQNGILSTPAVSCIIRKIKAIGGIILTASHNPGGPNGDFGIKFNISNGGPAPEAITDKIFQISKTIEEYAVCPDLKVDLGVLGKQQFDLENKFKPFTVEIVDSVEAYATMLRSIFDFSALKELLSGPNRLKIRIDAMHGVVGPYVKKILCEELGAPANSAVNCVPLEDFGGHHPDPNLTYAADLVETMKSGEHDFGAAFDGDGDRNMILGKHGFFVNPSDSVAVIAANIFSIPYFQQTGVRGFARSMPTSGALDRVASATKIALYETPTGWKFFGNLMDASKLSLCGEESFGTGSDHIREKDGLWAVLAWLSILATRKQSVEDILKDHWQKYGRNFFTRYDYEEVEAEGANKMMKDLEALMFDRSFVGKQFSANDKVYTVEKADNFEYSDPVDGSISRNQGLRLIFTDGSRIVFRLSGTGSAGATIRLYIDSYEKDVAKINQDPQVMLAPLISIALKVSQLQERTGRTAPTVIT fold1_MD_idx002321 test +camphorquinone N=c1nc(O)c2nc[nH]c2[nH]1 MPSPMEDIEEILITEEQLKAKVKELGEMITRDYEGKDLVLIGVLKGAIMFMSDLSRAIDLPLSIDFMAVSSYGSSTKSSGIVKIIKDHDIDIEGKDVLIVEDIIDSGLTLAYLRETLLGRKPRSLKICTILDKPERREADVKVDYCGFKIPDKFVVGYGLDYAEKYRNLPFIGVLKPELYK fold1_WT_idx002329 test +estradiol-17beta CC(O)=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(=O)(O)O)O[C@@H]1O MDLGAITKYSALHAKPNGLILQYGTAGFRTKAEHLDHVMFRMGLLAVLRSKQTKSTIGVMVTASHNPEEDNGVKLVDPLGEMLAPSWEEHATCLANAEEQDMQRVLIDISEKEAVNLQQDAFVVIGRDTRPSSEKLSQSVIDGVTVLGGQFHDYGLLTTPQLHYMVYCRNTGGRYGKATIEGYYQKLSKAFVELTKQASCSGDEYRSLKVDCANGIGALKLREMEHYFSQGLSVQLFNDGSKGKLNHLCGADFVKSHQKPPQGMEIKSNERCCSFEGDADRIVYYYHDADGHFHLIDGDKIATLISSFLKELLVEIGESLNIGVVQTAYANGSSTRYLEEVMKVPVYCTKTGVKHLHHKAQEFDIGVYFEANGHGTALFSTAVEMKIKQSAEQLEDKKRKAAKMLENIIDLFNQAAGDAISDMLVIEAILALKGLTVQQWDALYTDLPNRQLKVQVADRRVISTTDAERQAVTPPGLQEAINDLVKKYKLSRAFVRPSGTEDVVRVYAEADSQESADHLAHEVSLAVFQLAGGIGERPQPGF fold1_MD_idx002332 test +5beta-androstane-17beta-ol-3-one CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C MAEQLVEAPAYARTLDRAVEYLLSCQKDEGYWWGPLLSNVTMEAEYVLLCHILDRVDRDRMEKIRRYLLHEQREDGTWALYPGGPPDLDTTIEAYVALKYIGMSRDEEPMQKALRFIQSQGGIESSRVFTRMWLALVGEYPWEKVPMVPPEIMFLGKRMPLNIYEFGSWARATVVALSIVMSRQPVFPLPERARVPELYETDVPPRRRGAKGGGGWIFDALDRALHGYQKLSVHPFRRAAEIRALDWLLERQAGDGSWGGIQAPWFYALIALKILDMTQHPAFIKGWEGLELYGVELDYGGWMFQASISPVWDTGLAVLALRAAGLPADHDRLVKAGEWLLDRQITVPGDWAVKRPNLKPGGFAFQFDNVYYPDVDDTAVVVWALNTLRLPDERRRRDAMTKGFRWIVGMQSSNGGWGAYDVDNTSDLPNHIPFCDFGEVTDPPSEDVTAHVLECFGSFGYDDAWKVIRRAVEYLKREQKPDGSWFGRWGVNYLYGTGAVVSALKAVGIDTREPYIQKALDWVEQHQNPDGGWGEDCRSYEDPAYAGKGASTPSQTAWALMALIAGGRAESEAARRGVQYLVETQRPDGGWDEPYYTGTGFPGDFYLGYTMYRHVFPTLALGRYKQAIERR fold1_MD_idx002351 test +9alpha,11beta-prostaglandin f2 CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C MAEQLVEAPAYARTLDRAVEYLLSCQKDEGYWWGPLLSNVTMEAEYVLLCHILDRVDRDRMEKIRRYLLHEQREDGTWALYPGGPPDLDTTIEAYVALKYIGMSRDEEPMQKALRFIQSQGGIESSRVFTRMWLALVGEYPWEKVPMVPPEIMFLGKRMPLNIYEFGSWARATVVALSIVMSRQPVFPLPERARVPELYETDVPPRRRGAKGGGGWIFDALDRALHGYQKLSVHPFRRAAEIRALDWLLERQAGDGSWGGIQPPWFYALIALKILDMTQHPAFIKGWEGLELYGVELDYGGWMFQASISPVWDTGLAVLALRAAGLPADHDRLVKAGEWLLDRQITVPGDWAVKRPNLKPGGFAFQFDNVYYPDVDDTAVVVWALNTLRLPDERRRRDAMTKGFRWIVGMQSSNGGWGAYDVDNTSDLPNHIPACDFGEVTDPPSEDVTAHVLECFGSFGYDDAWKVIRRAVEYLKREQKPDGSWFGRWGVNYLYGTGAVVSALKAVGIDTREPYIQKALDWVEQHQNPDGGWGEDCRSYEDPAYAGKGASTPSQTAWALMALIAGGRAESEAARRGVQYLVETQRPDGGWDEPYYTGTGFPGDFYLGYTMYRHVFPTLALGRYKQAIERR fold1_MD_idx002356 test +isatin CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C MAEQLVEAPAYARTLDRAVEYLLSCQKDEGYWWGPLLSNVTMEAEYVLLCHILDRVDRDRMEKIRRYLLHEQREDGTWALYPGGPPDLDTTIEAYVALKYIGMSRDEEPMQKALRFIQSQGGIESSRVFTRMWLALVGEYPWEKVPMVPPEIMFLGKRMPLNIYEFGSWARATVVALSIVMSRQPVFPLPERARVPELYETDVPPRRRGAKGGGGWIFDALDRALHGYQKLSVHPFRRAAEIRALDWLLERQAGDGSWGGIQPPWFYALIALKILDMTQHPAFIKGWEGLELYGVELDYGGWMFQASISPVWDTGLAVLALRAAGLPADHDRLVKAGEWLLDRQITVPGDWAVKRPNLKPGGFAFQFDNVYYPDVDDTAVVVWALNTLRLPDERRRRDAMTKGFRWIVGMQSSNGGWGAYDVDNTSDLPNHIPFCDAGEVTDPPSEDVTAHVLECFGSFGYDDAWKVIRRAVEYLKREQKPDGSWFGRWGVNYLYGTGAVVSALKAVGIDTREPYIQKALDWVEQHQNPDGGWGEDCRSYEDPAYAGKGASTPSQTAWALMALIAGGRAESEAARRGVQYLVETQRPDGGWDEPYYTGTGFPGDFYLGYTMYRHVFPTLALGRYKQAIERR fold1_MD_idx002357 test +5alpha-androstane-3alpha,17beta-diol N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MSMTLGYWDIRGLAHAIRLLLEYTDSSYEEKKYTMGDAPDYDRSQWLNEKFKLGLDFPNLPYLIDGAHKITQSNAILCYIARKHNLCGETEEEKIRVDILENQAMDVSNQLARVCYSPDFEKLKPEYLEELPTMMQHFSQFLGKRPWFVGDKITFVDFLAYDVLDLHRIFEPNCLDAFPNLKDFISRFEGLEKISAYMKSSRFLPKPLYTRVAVWGNK fold1_WT_idx002364 test +17alpha-hydroxyprogesterone C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O MTSENPLLALREKISALDEKLLALLAERRELAVEVGKAKLLSHRPVRDIDRERDLLERLITLGKAHHLDAHYITRLFQLIIEDSVLTQQALLQQHLNKINPHSARIAFLGPKGSYSHLAARQYAARHFEQFIESGCAKFADIFNQVETGQADYAVVPIENTSSGAINDVYDLLQHTSLSIVGEMTLTIDHCLLVSGTTDLSTINTVYSHPQPFQACSKFLNRYPHWKIEYTESTSAAMEKVAQAKSPHVAALGSEAGGTLYGLQVLERIEANQRQNFTRFVVLARKAINVSDQVPAKTTLLMATGQQAGALVEALLVLRNHNLIMTRLESRPIHGNPWEEMFYLDIQANLESAEMQKALKELGEITRSMKVLGCYPSENVVPVDPT fold1_MD_idx002366 test +d-ribose O=P([O-])([O-])OP(=O)([O-])[O-] MSQDENIVKAVEESAEPAQVILGEDGKPLSKKALKKLQKEQEKQRKKEERALQLEAEREAREKKAAAEDTAKDNYGKLPLIQSRDSDRTGQKRVKFVDLDEAKDSDKEVLFRARVHNTRQQGATLAFLTLRQQASLIQGLVKANKEGTISKNMVKWAGSLNLESIVLVRGIVKKVDEPIKSATVQNLEIHITKIYTISETPEALPILLEDASRSEAEAEAAGLPVVNLDTRLDYRVIDLRTVTNQAIFRIQAGVCELFREYLATKKFTEVHTPKLLGAPSEGGSSVFEVTYFKGKAYLAQSPQFNKQQLIVADFERVYEIGPVFRAENSNTHRHMTEFTGLDMDMAFEEHYHEVLDTLSELFVFIFSELPKRFAHEIELVRKQYPVEEFKLPKDGKMVRLTYKEGIEMLRAAGKEIGDFEDLSTENEKFLGKLVRDKYDTDFYILDKFPLEIRPFYTMPDPANPKYSNSYDFFMRGEEILSGAQRIHDHALLQERMKAHGLSPEDPGLKDYCDGFSYGCPPHAGGGIGLERVVMFYLDLKNIRRASLFPRDPKRLRP fold1_MD_idx002390 test +mg2+ Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MLKIFNTLTRQKEEFKPIHAGEVGMYVCGITVYDLCHIGHGRTFVAFDVVARYLRFLGYKLKYVRNITDIDDKIIKRANENGESFVAMVDRMIAEMHKDFDALNILRPDMEPRATHHIAEIIELTEQLIAKGHAYVADNGDVMFDVPTDPTYGVLSRQDLDQLQAGARVDVVDDKRNPMDFVLWKMSKEGEPSWPSPWGAGRPGWHIECSAMNCKQLGNHFDISGGGSDLMFPHSENEIAQSTCAHDGQYVNYWMHSGMVMVDREKMSKSLGNFFTVRDVLKYYDAETVRYFLMSGHYRSQLNYSEENLKQARAALERLYTALRGTDKTVAPAGGEAFEARFIEAMDDDFNTPEAYSVLFDMAREVNRLKAEDMAAANAMASHLRKLSAVLGLLEQEPEAFLQSGAQADDSEVAEIEALIQQRLDARKAKDWAAADAARDRLNEMGIVLEDGPQGTTWRRK fold1_MD_idx002413 test +2-dehydropantoate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MDGLVAQCSARLLQQEKEIKSLTAEIDRLKNCGHLEDSPSLDQLREENLKLKYRLNILQRSLQAEKRRRPTKNMININSRLQDVFGCAIKAAYPDLDNPPLVVTPSQQPKFGDYQCNSAMGISQMLKAKEQKVNPRGIAENITKHLPNNEYIDRVEIAGPGFINVHLRKDFVSEQLTNLLVNGIQLPALGENKKVIVDFSSPNIAKEMHVGHLRSTIIGESMSRLFEFAGYDVLRLNHVGDWGTQFGMLIAHLQDQFPDYLTVSPPIGDLQAFYKESKKRFDTEEEFKKRAYQCVVSLQSKDPDFIKAWNLICDVSRAEFNKIYDALDITLIERGESFYQDRMKDIVKEFEDKGYVQVDDGRKIVFVPGCSIPLTIVKSDGGFTYDTSDLAAIKQRLFEEKANKIIYVVDNGQAVHFQTIFAAAQMIGWYDPKVTQVTHVGFGVVLGEDKKKFKTRSGETVRLVDLLGEGLKRSMDKLKEKERDKVLTEEELTAAQTSIAYGCIKYADLSHNRLNDYIFSFDKMLDDRGNTAAYLLYAFTRIRSIARLANVDEEMLQKAARETKIVLDHEKEWKLGRCILRFPEILQKMLDDLFLHTLYDYIYELATTFTEFYDSCYCVEKDRQTGKVLKVNMWRMLLCEAVAAVMAKGFDILGIKPVQRM fold1_MD_idx002418 test +(s)-2-acetolactate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MTKPIVFSGAQPSGELTIGNYMGALRQWVNMQDDYHCIYCIVDQHAITVRQDAQKLRKATLDTLALYLACGIDPEKSTIFVQSHVPEHAQLGWALNCYTYFGELSRMTQFKEKSARYAENINAGLFDYSVLMAADILLYQTNLVPVGEDQKQHLELSRDIAQRFNALYGEIFKVPEPFIPKSGARVMSLLEPTKKMSKSDDNRNNVIGLLEDPKSVVKKIKRAVTDSDEPPVVRYDVQNKAGVSNLLDILSAVTGQSIPELEKQFEGKMYGHLKGEVADAVSGMLTELQERYHRFRNDEAFLQQVMKDGAEKASAHASRTLKAVYEAIGFVAKP fold1_MD_idx002425 test +mn2+ N[C@@H](CS)C(=O)O MSKIYEDNSLTIGHTPLVRLNRIGNGRILAKVESRNPSFSVKCRIGANMIWDAEKRGVLKPGVELVEPTSGNTGIALAYVAAARGYKLTLTMPETMSIERRKLLKALGANLVLTEGAKGMKGAIQKAEEIVASDPQKYLLLQQFSNPANPEIHEKTTGPEIWEDTDGQVDVFISGVGTGGTLTGVTRYIKGTKGKTDLITVAVEPTDSPVIAQALAGEEIKPGPHKIQGIGAGFIPGNLDLKLIDKVVGITNEEAISTARRLMEEEGILAGISSGAAVAAALKLQEDESFTNKNIVVILPSSGERYLSTALFADLFTEKELQQ fold1_WT_idx002428 test +mn2+ N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MTKPIVFSGAQPSGELTIGNYMGALRQWVNMQDDYHCIYCIVDQHAITVRQDAQKLRKATLDTLALYLACGIDPEKSTIFVQSHVPEHAQLGWALNCYTYFGELSRMTQFKDKSARYAENINAGLFDYPVLMEADILLYQTNLVPVGEDQKQHLELSRDIAQRFNALYGEIFKVPEPFIPKSGARVMSLLEPTKKMSKSDDNRNNVIGLLEDPKSVVKKIKRAVTDSDEPPVVRYDVQNKAGVSNLLDILSAVTGQSIPELEKQFEGKMYGHLKGEVADAVSGMLTELQERYHRFRNDEAFLQQVMKDGAEKASAHASRTLKAVYEAIGFVAKP fold1_MD_idx002428 test +homoisocitrate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MTKPIVFSGAQPSGELTIGNYMGALRQWVNMQDDYHCIYCIVDQHAITVRQDAQKLRKATLDTLALYLACGIDPEKSTIFVQSHVPEHAQLGWALNCYTYFGELSRMTQFKDKSARYAENINAGLFDYPVLMAADILLYQTNLVPVGEDQKQHLELSRDIAQRFNALYGEIFKVPEPFIPKSGARVMSLLEPTKKISKSDDNRNNVIGLLEDPKSVVKKIKRAVTDSDEPPVVRYDVQNKAGVSNLLDILSAVTGQSIPELEKQFEGKMYGHLKGEVADAVSGMLTELQERYHRFRNDEAFLQQVMKDGAEKASAHASRTLKAVYEAIGFVAKP fold1_MD_idx002429 test +nadh O=C(O)c1cc(S)ccc1[N+](=O)[O-] MNTLEQTIGNTPLVKLQRLGPDNGSEIWVKLEGNNPAGSVKDRAALSMIVEAEKRGEIKPGDVLIEATSGNTGIALAMIAALKGYRMKLLMPDNMSQERRAAMRAYGAELILVTKEQGMEGARDLALAMSERGEGKLLDQFNNPDNPYAHYTTTGPEIWRQTSGRITHFVSSMGTTGTITGVSRFLREQEKPVTIVGLQPEEGSSIPGIRRWPAEYMPGIFNASLVDEVLDIHQNDAENTMRELAVREGIFCGVSSGGAVAGALRVARATPGAIVVAIICDRGDRYLSTGVFGEEHFSQGAGI fold1_WT_idx002432 test +nad+ Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MAQHEVSMPPKYDHRAVEAGRYEWWLKGKFFEATGDPNKRPFTIVIAPPNVTGKLHLGHAWDTTLQDIITRMKRMQGYDVLWLPGMDHAGIATQAKVEEKLRQQGLSRYDLGREKFLEETWKWKEEYAGHIRSQWAKLGLGLDYTRERFTLDEGLSKAVREVFVSLYRKGLIYRGEYIINWDPVTKTALSDIEVVYKEVKGALYHMRYPLADGSGFIEVATTRPETMLGDTAVAVHPDDERYKHLIGKMVKLPIVGREIPIIADEYVDMEFGSGAVKITPAHDPNDFEIGNRHNLPRILVMNEDGTMNENAMQYQGLDRFECRKQIVRDLQEQGVLFKIEEHVHSVGHSERSGAVIEPYLSTQWFVKMKPLAEAAIKLQQTDGKVQFVPERFEKTYLHWLENIRHWCISRQLWWGHRIPAWYHKETGEIYVDHEPPKDIENWEQDPDVLDTWFSSALWPFSTMGWPDTDSPDYKRYYPTDVLVTGYDIIFFWVSRMIFQGLEFTGKRPFKDVLIHGLVRDAQGRKMSKSLGNGVDPMDVIDQYGADALRYFLATGSSPGQDLRFSTEKVEATWNFANKIWNASRFALMNMGGMTYEELDLSGEKTVADHWILTRLNETIETVTKLAEKYEFGERGRTLYNFIWDDLCDWYIEMAKLPLYGDDEAAKKTTRSVLAYVLDNTMRLLHPFMPFITEEIWQNLPHEGESITVAPWPQVRPELSNEEAAEEMRMLVDIIRAVRNVRAEVNTPPSKPIALYIKTKDEHVRAALLKNRAYLERFCNPSELLIDTNVPAPDKAMTAVVTGAELIMPLEGLINIEEEIKRLEKELDKWNKEVERVEKKLANEGFLAKAPAHVVEEERRKRQDYIEKREAVKARLAELKR fold1_MD_idx002438 test +nad+ Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSQTHKHAIPANIADRCLINPEQYETKYKQSINDPDTFWGEQGKILDWITPYQKVKNTSFAPGNVSIKWYEDGTLNLAANCLDRHLQENGDRTAIIWEGDDTSQSKHISYRELHRDVCRFANTLLDLGIKKGDVVAIYMPMVPEAAVAMLACARIGAVHSVIFGGFSPEAVAGRIIDSSSRLVITADEGVRAGRSIPLKKNVDDALKNPNVTSVEHVIVLKRTGSDIDWQEGRDLWWRDLIEKASPEHQPEAMNAEDPLFILYTSGSTGKPKGVLHTTGGYLVYAATTFKYVFDYHPGDIYWCTADVGWVTGHSYLLYGPLACGATTLMFEGVPNWPTPARMCQVVDKHQVNILYTAPTAIRALMAEGDKAIEGTDRSSLRILGSAGEPINPEAWEWYWKKIGKEKCPVVDTWWQTETGGFMITPLPGAIELKAGSATRPFFGVQPALVDNEGHPQEGATEGNLVITDSWPGQARTLFGDHERFEQTYFSTFKNMYFSGDGARRDEDGYYWITGRVDDVLNVSGHRLGTAEIESALVAHPKIAEAAVVGIPHAIKGQAIYAYVTLNHGEEPSPELYAEVRNWVRKEIGPLATPDVLHWTDSLPKTRSGKIMRRILRKIAAGDTSNLGDTSTLADPGVVEKLLEEKQAIAMPS fold1_MD_idx002454 test +dimethylglyoxal C=C(OP(=O)(O)O)C(=O)O MEKFLIIAGPCAIESESLVLRVAEKIRELQDKFRDVEFVFKSSFDKANRSSIHSFRGHGLDYGLKALRRVKEEFGLKTTTDIHESWQAEPVGEVVDIIQIPAFLCRQTDLLLAAAKTGKPVNVKKGQFLAPWDTKNVVEKLKFGGAKEIYLTERGTSFGYNNLVVDFRSLPIMKQYAKVIYDATHSVQLPGGLGDKSGGMREFIFPLLRAAVAVGCDGVFMETHPEPEKALSDSATQLPLGELDGIVEAILEIKQVAEKYYEKPANV fold1_WT_idx002464 test +succinate semialdehyde [Mn+2] MEKFLIIAGPCAIESESLVLRVAEKIRELQDKFRDVEFVFKSSFDKANRSSIHSFRGHGLDYGLKALRRVKEEFGLKTTTDIHESWQAEPVGEVVDIIQIPAFLCRQTDLLLAAAKTGKPVNVKKGQFLAPWDTKNVVEKLKFGGAKEIYLTERGTSFGYNNLVVDFRSLPIMKQYAKVIYDATHSVQLPGGLGDKSGGMREFIFPLLRAAVAVGCDGVFMETHPEPEKALSDSATQLPLGELDGIVEAILEIKQVAEKYYEKPANV fold1_WT_idx002466 test +phenazine ethosulfate N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPLQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNYSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP fold1_MD_idx002481 test +methanol CC(C)CC(=O)C(=O)O MSSWDVSMSNHAGLVFNPIRTVSDNAKPSPSPKPIIKLSVGDPTLDKNLLTSAAQIKKLKEAIDSQECNGYFPTVGSPEAREAVATWWRNSFVHKEELKSTIVKDNVVLCSGGSHGILMAITAICDAGDYALVPQPGFPHYETVCKAYGIGMHFYNCRPENDWEADLDEIRRLKDDKTKLLIVTNPSNPCGSNFSRKHVEDIVRLAEELRLPLFSDEIYAGMVFKGKDPNATFTSVADFETTVPRVILGGTAKNLVVPGWRLGWLLYVDPHGNGPSFLEGLKRVGMLVCGPCTVVQAALGEALLNTPQEHLDQIVAKIEESAMYLYNHIGECIGLAPTMPRGAMYLMSRIDLEKYRDIKTDVEFFEKLLEEENVQVLPGTIFHAPGFTRLTTTRPVEVYREAVERIKAFCQRHAAV fold1_WT_idx002485 test +d-glucose CCCC=O MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPLQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNNSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP fold1_MD_idx002494 test +d-glucono-1,5-lactone CCCC=O MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPLQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNYSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP fold1_MD_idx002500 test +d-mannoheptose CCCCCCCO MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPLQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNNSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP fold1_MD_idx002502 test +1,4-benzoquinone CSCC[C@H](N)C(=O)O MNYARFITAASAARNPSPIRTMTDILSRGPKSMISLAGGLPNPNMFPFKTAVITVENGKTIQFGEEMMKRALQYSPSAGIPELLSWLKQLQIKLHNPPTIHYPPSQGQMDLCVTSGSQQGLCKVFEMIINPGDNVLLDEPAYSGTLQSLHPLGCNIINVASDESGIVPDSLRDILSRWKPEDAKNPQKNTPKFLYTVPNGNNPTGNSLTSERKKEIYELARKYDFLIIEDDPYYFLQFNKFRVPTFLSMDVDGRVIRADSFSKIISSGLRIGFLTGPKPLIERVILHIQVSTLHPSTFNQLMISQLLHEWGEEGFMAHVDRVIDFYSNQKDAILAAADKWLTGLAEWHVPAAGMFLWIKVKGINDVKELIEEKAVKMGVLMLPGNAFYVDSSAPSPYLRASFSSASPEQMDVAFQVLAQLIKESL fold1_WT_idx002507 test +glycolate CC(C)[C@H](N)C(=O)O MAAAALGQIWARKLLSVPWLLCGPRRYASSSFKAADLQLEMTQKPHKKPGPGEPLVFGKTFTDHMLMVEWNDKGWGQPRIQPFQNLTLHPASSSLHYSLQLFEGMKAFKGKDQQVRLFRPWLNMDRMLRSAMRLCLPSFDKLELLECIRRLIEVDKDWVPDAAGTSLYVRPVLIGNEPSLGVSQPTRALLFVILCPVGAYFPGGSVTPVSLLADPAFIRAWVGGVGNYKLGGNYGPTVLVQQEALKRGCEQVLWLYGPDHQLTEVGTMNIFVYWTHEDGVLELVTPPLNGVILPGVVRQSLLDMAQTWGEFRVVERTITMKQLLRALEEGRVREVFGSGTACQVCPVHRILYKDRNLHIPTMENGPELILRFQKELKEIQYGIRAHEWMFPV fold1_WT_idx002513 test +glycolate N[C@@H](CO)C(=O)O MDYMYGPGRHHLFVPGPVNIPEPVIRAMNRNNEDYRSPAIPALTKTLLEDVKKIFKTTSGTPFLFPTTGTGAWESALTNTLSPGDRIVSFLIGQFSLLWIDQQKRLNFNVDVVESDWGQGANLQVLASKLSQDENHTIKAICIVHNETATGVTNDISAVRTLLDHYKHPALLLVDGVSSICALDFRMDEWGVDVALTGSQKALSLPTGLGIVCASPKALEATKTSKSLKVFFDWNDYLKFYKLGTYWPYTPSIQLLYGLRAALDLIFEEGLENIIARHARLGKATRLAVEAWGLKNCTQKEEWISNTVTAVMVPPHIDGSEIVRRAWQRYNLSLGLGLNKVAGKVFRIGHLGNVNELQLLGCLAGVEMILKDVGYPVVMGSGVAAASTYLQHHIPLIPSRI fold1_WT_idx002514 test +sn-glycerol 3-phosphate N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSEKMVAIMKTKPGYGAELVEVDVPKPGPGEVLIKVLATSICGTDLHIYEWNEWAQSRIKPPQIMGHEVAGEVVEIGPGVEGIEVGDYVSVETHIVCGKCYACRRGQYHVCQNTKIFGVDTDGVFAEYAVVPAQNIWKNPKSIPPEYATLQEPLGNAVDTVLAGPISGKSVLITGAGPLGLLGIAVAKASGAYPVIVSAPSDFRRELAKKVGADYVINPFEEDVVKEVMDITDGNGVDVFLEFSGAPKALEQGLQAVTPAGRVSLLGLYPGKVTIDFNNLIIFKALTIYGITGRHLWETWYTVSRLLQSGKLNLDPIITHKYKGFDKYEEAFELMRAGKTGKVVFMLK fold1_MD_idx002529 test +4-(methoxymethyl)phenol Nc1ccccc1C(=O)C[C@H](N)C(=O)O MNYARFITAASAARNPSPIRTMTDILSRGPKSMISLAGGLPNPNMFPFKTAVITVENGKTIQFGEEMMKRALQYSPSAGIPELLSWLKQLQIKLHNPPTIHYPPSQGQMDLCVTSGSQQGLCKVFEMIINPGDNVLLDEPAYSGTLQSLHPLGCNIINVASDESGIVPDSLRDILSRWKPEDAKNPQKNTPKFLYTVPNGNNPTGNSLTSERKKEIYELARKYDFLIIEDDPYYFLQFNKFRVPTFLSMDVDGRVIRADSFSKIISSGLRIGFLTGPKPLIERVILHIQVSTLHPSTFNQLMISQLLHEWGEEGFMAHVDRVIDFYSNQKDAILAAADKWLTGLAEWHVPAAGMFLWIKVKGINDVKELIEEKAVKMGVLMLPGNAFYVDSSAPSPYLRASFSSASPEQMDVAFQVLAQLIKESL fold1_WT_idx002532 test +beta-d-glucose C[C@@H](O)[C@H](N)C(=O)O MSEKMVAIMKTKPGYGAELVEVDVPKPGPGEVLIKVLATSICGTDLHIYEWNEWAQSRIKPPQIMGHEVAGEVVEIGPGVEGIEVGDYVSVETHIVCGKCYACRRGQYHVCQNTKIFGVDTDGVFAEYAVVPAQNIWKNPKSIPPEYATLQEPLGNAVDTVLAGPISGKSVLITGAGPLGLLGIAVAKASGAYPVIVSEPSDFARELAKKVGADYVINPFEEDVVKEVMDITDGNGVDVFLEFSGAPKALEQGLQAVTPAGRVSLLGLYPGKVTIDFNNLIIFKALTIYGITGRHLWETWYTVSRLLQSGKLNLDPIITHKYKGFDKYEEAFELMRAGKTGKVVFMLK fold1_MD_idx002537 test +beta-d-glucose C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O MKTLSPAVITLLWRQDAAEFYFSRLSHLPWAMLLHSGYADHPYSRFDIVVAEPICTLTTFGKETVVSESEKRTTTTDDPLQVLQQVLDRADIRPTHNEDLPFQGGALGLFGYDLGRRFESLPEIAEQDIVLPDMAVGIYDWALIVDHQRHTVSLLSHNDVNARRAWLESQQFSPQEDFTLTSDWQSNMTREQYGEKFRQVQEYLHSGDCYQVNLAQRFHATYSGDEWQAFLQLNQANRAPFSAFLRLEQGAILSLSPERFILCDNSEIQTRPIKGTLPRLPDPQEDSKQAVKLANSAKDRAENLMIVDLMRNDIGRVAVAGSVKVPELFVVEPFPAVHHLVSTITAQLPEQLHASDLLRAAFPGGSITGAPKVRAMEIIDELEPQRRNAWCGSIGYLSFCGNMDTSITIRTLTAINGQIFCSAGGGIVADSQEEAEYQETFDKVNRILKQLEK fold1_WT_idx002542 test +beta-d-glucose N[C@@H](CO)C(=O)O MILVTGSSGQIGTELVPYLAEKYGKKNVIASDIVQRDTGGIKFITLDVSNRDEIDRAVEKYSIDAIFHLAGILSAKGEKDPALAYKVNMNGTYNILEAAKQHRVEKVVIPSTAGVFGPETPKNKVPSITITRPRTMYGVTKIAAELLGQYYYEKFGLDVRSLRYPGIISYKAEPTAGTTDYAVEIFYYAVKREKYKCYLAPNRALPMMYMPDALKALVDLYEADRDKLVLRNGYNVTAYTFTPSELYSKIKERIPEFEIEYKEDFRDKIAATWPESLDSSEASNEWGFSIEYDLDRTIDDMIDHISEKLGIEGKHAL fold1_MD_idx002543 test +benzyl alcohol Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSARLNNLLQHIAVKDKDSDTMRHLKQRMALASLANQFTVGKDHLKQLMLYMVHQMIEGLEGRESTLRMLPSYVYKTDPSKATGVFYALDLGGTNFRVLRVTCKEGRVADRVDAKFVIPQQALQGTAEDLFGFIAQSVKKMMEQKAPEDLNRTVPLGFTFSFPTEQKGVDHGFLIKWTKGFSTRGVEGKDVVELLQKALKRMEVKVKVVALCNDTVGTLITNYFFDPDTQVGVIIGTGSNACYFEDAYAVTKEPSVAARGTTQTPINMECGNFDSKYKFVLPVTAYDEAMDAVTPNRNFQTQEKMVSGMYLGEISRRMIAHLAELHCLPSALASKMAKPWSFETKFMGMISADRMPGLQFTRQVFQELFQVDVTDVADLHVIRDVCCLVRGRAAQISAMFCSAPLVKTRKEGRATVAIDGSVFEKTPSFRRLLQQNMNAILGPGCDVTTALARDGSGIGAAFISALVVNDK fold1_WT_idx002553 test +4-methoxybenzyl alcohol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MASSASKTNIGVFTNPQHDLWISEASPSLESVQKGEELKEGEVTVAVRSTGICGSDVHFWKHGCIGPMIVECDHVLGHESAGEVIAVHPSVKSIKVGDRVAIEPQVICNACEPCLTGRYNGCERVDFLSTPPVPGLLRRYVNHPAVWCHKIGNMSYENGAMLEPLSVALAGLQRAGVRLGDPVLICGAGPIGLITMLCAKAAGACPLVITSRNEGRLKFAKEICPEVVTHKVERLSAEESAKKIVESFGGIEPAVALECTGVESSIAAAIWAVKFGGKVFVIGVGKNEIQIPFMRASVREVDLQFQYRYCNTWPRAIRLVENGLVDLTRLVTHRFPLEDALKAFETASDPKTGAIKVQIQSLE fold1_MD_idx002560 test +2,4-hexadien-1-ol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MASSASKTNIGVFTNPQHDLWISEASPSLESVQKGEELKEGEVTVAVRSTGICGSDVHFWKHGCIGPMIVECDHVLGHESAGEVIAVHPSVKSIKVGDRVAIEPQVICNACEPCLTGRYNGCERVDFLSTPPVPGLLRRYVNHPAVWCHKIGNMSYENGAMLEPLSVALAGLQRAGVRLGDPVLICGAGPIGLITMLCAKAAGACPLVITSRDEGRLKFAKEICPEVVTHKVERLSAEESAKKIVESFGGIEPAVALECTGVESSIAAAIWAVKFGGKVFVIGVGKNEIQIPFMRASVREVDLQFQYRYCNTWPRAIRLVENGLVDLTRLVTHRFPLEDALKAFETASDPKTGAIKVQIQSLE fold1_MD_idx002562 test +2,4-hexadien-1-ol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MHVNGKVALVTGAAQGAGRAFAEALLLKGAKVALVDWNLEAGVQCKAALDEQFEPQKTLFIQCDVADQQQLRDTFRKVVDHFGRLDILVNNAGVNNEKNWEKTLQINLVSVISGTYLGLDYMSKQNGGEGGIIINMSSLAGLMPVAQQPVYCASKHGIVGFTRSAALAANLMNSGVRLNAICPGFVNTAILESIEKEENMGQYIEYKDHIKDMIKYYGILDPPLIANGLITLIEDDALNGAIMKITTSKGIHFQDYDTTPFQAKTQ fold1_MD_idx002565 test +d-galactose N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MGWSCLVTGAGGLLGQRIVRLLVEEKELKEIRALDKAFRPELREEFSKLQNRTKLTVLEGDILDEPFLKRACQDVSVVIHTACIIDVFGVTHRESIMNVNVKGTMLLLEACVQASVPVFIYTSSIEVAGPNSYKEIIQNGHEEEPLENTWPTPYPYSKKLAEKAVLAANGWNLKNGDTLYTCALRPTYIYGEGGPFLSASINEALNNNGILSSVGKFSTVNPVYVGNVAWAHILALRALRDPKKAPSVRGQFYYISDDTPHQSYDNLNYILSKEFGLRLDSRWSLPLTLMYWIGFLLEVVSFLLSPIYSYQPPFNRHTVTLSNSVFTFSYKKAQRDLAYKPLYSWEEAKQKTVEWVGSLVDRHKETLKSKTQ fold1_MD_idx002569 test +d-galactose Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MASPRELTQNPLKKIWMPYSNGRPALHASQRGVCMTNCPTLIVMVGLPARGKTYISKKLTRYLNWIGVPTREFNVGQYRRDMVKTYKSFEFFLPDNEEGLKIRKQCALAALNDVRKFLSEEGGHVAVFDATNTTRERRAMIFNFGEQNGYKTFFVESICVDPEVIAANIVQVKLGSPDYVNRDSDEATEDFMRRIECYENSYESLDEEQDRDLSYIKIMDVGQSYVVNRVADHIQSRIVYYLMNIHVTPRSIYLCRHGESELNLKGRIGGDPGLSPRGREFSKHLAQFISDQNIKDLKVWTSQMKRTIQTAEALSVPYEQWKVLNEIDAGVCEEMTYEEIQDHYPLEFALRDQDKYRYRYPKGESYEDLVQRLEPVIMELERQENVLVICHQAVMRCLLAYFLDKAAEELPYLKCPLHTVLKLTPVAYGCKVESIFLNVAAVNTHRDRPQNVDISRPSEEALVTVPAHQ fold1_WT_idx002571 test +d-galactose O=C1C(=O)c2ccccc2-c2ccccc21 MEGGLGRAVCLLTGASRGFGRTLAPLLASLLSPGSVLVLSARNDEALRQLEAELGAERSGLRVVRVPADLGAEAGLQQLLGALRELPRPKGLQRLLLIANAGSLGDVSKGFVDLSDSTQVNNYWALNLTSMLCLTSSVLKAFPDSPGLNRTVVNISSLCALQPFKGWALYCAGKAARDMLFQVLALEEPNVRVLNYAPGPLDTDMQQLARETSVDPDMRKGLQELKAKGKLVDCKVSAQKLLSLLEKDEFKSGAHVDFYDK fold1_MD_idx002576 test +d-galactose [Mg+2] MSTDLDVVTLGEAMLMLVAGEAGPLEGAQTFHKRTAGAETNVAIGLSRLGLKVGWASRLGDDSMARYLLGEMQREGVDCSQVVCEPGERTGFQFKGRVDDGSDPPVEYHRRGSAASRMNPEHLDGRWLRRSRHLHVTGVFPALAAGTQAATRQAIATMQAAGRTISFDPNLRPTLWASPELMRETLNDLAQQCDWVLPGIEEGRFLTGHAEPERIAAFYRARGARLVVVKLGADGAYFDGEAGTGHVEAFSVEHVVDTVGAGDGFAVGVISALLEGRPVRDAVRRGAWIGARAVQVRGDTEGLPTHAQLAAASL fold1_WT_idx002592 test +d-galactose N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKRLEGKVAIVTSSTRGIGRASAEALAKEGALVYLAARSEELANEVIADIKKQGGVAKFVYFNAREEETYTSMVEKVAEAEGRIDILVNNYGGTNVNLDKNLTAGDTDEFFRILKDNVQSVYLPAKAAIPHMEKVGGGSIVNISTIGSVVPDISRIAYCVSKSAINSLTQNIALQYARKNIRCNAVLPGLIGTGAALENMTDEFRDSFLGHVPLNRVGRPEDIANAVLYYASDDSGYVTGMIHEVAGGFALGTPQYSEYCPR fold1_MD_idx002598 test +d-galactose OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MPTWEELYKNAIEKAIKSVPKVKGVLLGYNTNIDAIKYLDSKDLEERIIKAGKEEVIKYSEELPDKINTVSQLLGSILWSIRRGKAAELFVESCPVRFYMKRWGWNELRMGGQAGIMANLLGGVYGVPVIVHVPQLSRLQANLFLDGPIYVPTLENGEVKLIHPKEFSGDEENCIHYIYEFPRGFRVFEFEAPRENRFIGSADDYNTTLFIREEFRESFSEVIKNVQLAILSGLQALTKENYKEPFEIVKSNLEVLNEREIPVHLEFAFTPDEKVREEILNVLGMFYSVGLNEVELASIMEILGEKKLAKELLAHDPVDPIAVTEAMLKLAKKTGVKRIHFHTYGYYLALTEYKGEHVRDALLFAALAAAAKAMKGNITSLEEIREATSVPVNEKATQVEEKLRAEYGIKEGIGEVEGYQIAFIPTKIVAKPKSTVGIGDTISSSAFIGEFSFTL fold1_WT_idx002598 test +d-galactose Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MATEPPSPLRVEAPGPPEMRTSPAIESTPEGTPQPAGGRLRFLNGCVPLSHQVAGHMYGKDKVGILQHPDGTVLKQLQPPPRGPRELEFYNMVYAADCFDGVLLELRKYLPKYYGIWSPPTAPNDLYLKLEDVTHKFNKPCIMDVKIGQKSYDPFASSEKIQQQVSKYPLMEEIGFLVLGMRVYHVHSDSYETENQHYGRSLTKETIKDGVSRFFHNGYCLRKDAVAASIQKIEKILQWFENQKQLNFYASSLLFVYEGSSQPTTTKLNDRTLAEKFLSKGQLSDTEVLEYNNNFHVLSSTANGKIESSVGKSLSKMYARHRKIYTKKHHSQTSLKVENLEQDNGWKSMSQEHLNGNVLSQLEKVFYHLPTGCQEIAEVEVRMIDFAHVFPSNTIDEGYVYGLKHLISVLRSILDN fold1_WT_idx002599 test +d-galactose N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O MAEVVAVDVGATWVRMAIVRGGVIEAIKRERNPGTEEGLERVLQGLAEGLGIDRGRVEKVGAASIGPLDLRRGYIVGSPNIKSHIVRLSTILKRLFPKSKVAIANDAVAAAWGEYLLGRLAGTPDLGYITMSTGVGGGFVVGGRLLLGSRGNAHEVGHIVVDMGWEGGRCGCGGTGHWEAIAGGRWIPRTSSVLARGWRGPETSLYRAALEGRVGSAREVFEAAAVGDDFALHVIDYIARASAAGIASVKAAYDVDAVIIGGSVYLNNRRMLRPLIERHLAAYAPFSSRIEVVDASFGDNEGVMGAYAIAYRNPEDLPIF fold1_WT_idx002607 test +2-methylene-1,3-propanediol OC1OC[C@@H](O)[C@H](O)[C@H]1O MALRWGIVSVGLISSDFTAVLQTLPRSEHQVVAVAARDLSDAKEFAQKHDIPKAYGSYEELAKDPNVEVAYVGTQHPQHKAAVMLCLAAGKAVLCEKPMGVNAAEVREMVTEARSRGLFLMEAIWTRFFPASEALRSVLAQGTLGDLRVARAEFGKNLTHVPRAVDWAQAGGALLDLGIYCVQFISMVFGGQKPEKISVMGRRHETGVDDTVTVLLQYPGEVHGSFTCSITAQLSNTASVSGTKGMAQLLNPCWCPTELVVKGEHKEFLLPPVPKNCNFDNGAGMSYEAKHVRECLRKGLKESPVIPLVESELLADILEEVRRAIGVTFPQDKH fold1_MD_idx002608 test +(s)-mandelate OC1OC[C@@H](O)[C@H](O)[C@H]1O MALRWGIVSVGLISSDFTAVLQTLPRSEHQVVAVAAADLSRAKEFAQKHDIPKAYGSYEELAKDPNVEVAYVGTQHPQHKAAVMLCLAAGKAVLCEKPMGVNAAEVREMVTEARSRGLFLMEAIWTRFFPASEALRSVLAQGTLGDLRVARAEFGKNLTHVPRAVDWAQAGGALLDLGIYCVQFISMVFGGQKPEKISVMGRRHETGVDDTVTVLLQYPGEVHGSFTCSITAQLSNTASVSGTKGMAQLLNPCWCPTELVVKGEHKEFLLPPVPKNCNFDNGAGMSYEAKHVRECLRKGLKESPVIPLVESELLADILEEVRRAIGVTFPQDKH fold1_MD_idx002612 test +2-hydroxyoctanoate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSFDDLHKATERAVIQAVDQICDDFEVTPEKLDELTAYFIEQMEKGLAPPKEGHTLASDKGLPMIPAFVTGSPNGTERGVLLAADLGGTNFRICSVNLHGDHTFSMEQMKSKIPDDLLDDENVTSDDLFGFLARRTLAFMKKYHPDELAKGKDAKPMKLGFTFSYPVDQTSLNSGTLIRWTKGFRIADTVGKDVVQLYQEQLSAQGMPMIKVVALTNDTVGTYLSHCYTSDNTDSMTSGEISEPVIGCIFGTGTNGCYMEEINKITKLPQELRDKLIKEGKTHMIINVEWGSFDNELKHLPTTKYDVVIDQKLSTNPGFHLFEKRVSGMFLGEVLRNILVDLHSQGLLLQQYRSKEQLPRHLTTPFQLSSEVLSHIEIDDSTGLRETELSLLQSLRLPTTPTERVQIQKLVRAISRRSAYLAAVPLAAILIKTNALNKRYHGEVEIGCDGSVVEYYPGFRSMLRHALALSPLGAEGERKVHLKIAKDGSGVGAALCALVA fold1_WT_idx002617 test +dopamine CC(=O)c1ccccc1O MGEIESYCNKELGPLPTKAPTLSKNVLDLFSLKGKVASVTGSSGGIGWAVAEAYAQAGADVAIWYNSHDADEKAEHLQKTYGVHSKAYKCNISDPKSVEETISQQEKDFGTIDVFVANAGVTWTQGPEIDVDNYDSWNKIISVDLNGVYYCSHNIGKIFKKNGKGSLIITSSISGKIVNIPQLQAPYNTAKAACTHLAKSLAIEWAPFARVNTISPGYIDTDITDFASKDMKAKWWQLTPLGREGLTQELVGGYLYLASNASTFTTGSDVVIDGGYTCP fold1_MD_idx002624 test +1,2,3-trihydroxybenzene CC(=O)c1ccccc1O MGEIESYCNKELGPLPTKAPTLSKNVLDLFLKGKVASVTGSSGGIGWAVAEAYAQAGADVAIWYNSHPADEKAEHLQKTYGVHSKAYKCNISDPKSVEETISQQEKDFGTIDVFVANAGVTWTQGPEIDVDNYDSWNKIISVDLNGVYYCSHNIGKIFKKNGKGSLIITSSISGKIVNIPQLQAPYNTAKAACTHLAKSLAIEWAPFARVNTISPGYIDTDITDFASKDMKAKWWQLTPLGREGLTQELVGGYLYLASNASTFTTGSDVVIDGGYTCP fold1_MD_idx002628 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) N=c1nc(O)c2ncn(COC(CO)CO)c2[nH]1 MASYPGHQHASAFDQAARSRGHSNRRTALRPRRQQEATEVRPEQKMPTLLRVYIDGPHGMGKTTTTQLLVALGSRDDIVYVPEPMTYWRVLGASETIANIYTTQHRLDQGEISAGDAAVVMTSAQITIGMPYAVTDAVLAPHIGGEAGSSHAPPPALTLIFDRHPIAALLCYPAARYLMGSMTPQAVLAFVALIPPTLPGTNIVLGALPEDRHIDRLAKRQRPGERLDLAMLAAIRRVYGLLANTVRYLQGGGSWREDWGQLSGTAVPPQGAEPQSNAGPRPHIGDTLFTLFRAPELLAPNGDLYNVFAWALDVLAKRLRPMHVFILDYDQSPAGCRDALLQLTSGMIQTHVTTPGSIPTICDLARTFAREMGEAN fold1_WT_idx002630 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) COc1cc(/C=C/C=O)ccc1O MDMEQGCKTAHGWAARDASGHLSPYSFSARIQGDADVTIKVLFCGICHTDLHVIKNEWGNAMYPVVPGHEVVGVVTDVGHGVTKFKAGDTVGVGYFVDSCRTCESCSTGHENYCPDLVLTSNGVDHHHHGATTKGGFSDVLVVSQDFVVRVPESLPLDGAAPLLCAGVTVYSPMAQYALNEPGKHLGVVGLGGLGHMAVKFAKAFGMTVTVISSSPGKRDEALGRLGADAFLVSHDAAQMKAAAATLDGIIDTVSAGHQIVPLLALLKPMGQMVVVGVPSTPLELPAYAIITGGKRVAGNGVGSVADCQAMLDFAGEHGVTADIEVVQMDYVNTAIERLEKNDVRYRFVIDVAGSKMEETVA fold1_MD_idx002641 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=CC(O)CO MSQFFFNQRTHLVSDVIDGAIIASPWNNLARLESDPAIRIVVRRDLNKNNVAVISGGGSGHEPAHVGFIGKGMLTAAVCGDVFASPSVDAVLTAIQAVTGEAGCLLIVKNYTGDRLNFGLAAEKARRLGYNVEMLIVGDDISLPDNKHPRGIAGTILVHKIAGYFAERGYNLATVLREAQYAASNTFSLGVALSSCHLPQETDAAPRHHPGHAELGMGIHGEPGASVIDTQNSAQVVNLMVDKLLAALPETGRLAVMINNLGGVSVAEMAIITRELASSPLHSRIDWLIGPASLVTALDMKGFSLTAIVLEESIEKALLTEVETSNWPTPVPPREITCVVSSHASARVEFQPSANALVAGIVELVTATLSDLETHLNALDAKVGDGDTGSTFAAAAREIASLLHRQQLPLNNLATLFALIGERLTVVMGGSSGVLMSIFFTAAGQKLEQGANVVEALNTGLAQMKFYGGADEGDRTMIDALQPALTSLLAQPKNLQAAFDAAQAGAERTCLSSKANAGRASYLSSESLLGNMDPGAQRLAMVFKALAESELG fold1_WT_idx002642 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSQFFFNQRTHLVSDVIDGAIIASPWNNLARLESDPAIRIVVRRDLNKNNVAVISGGGSGHEPAHVGFIGKGMLTAAVCGDVFASPSVDAVLTAIQAVTGEAGCLLIVKNYTGDRLNFGLAAEKARRLGYNVEMLIVGDDISLPDNKHPRGIAGTILVHKIAGYFAERGYNLATVLREAQYAASNTFSLGVALSSCHLPQETDAAPRHHPGHAELGMGIHGEPGASVIDTQNSAQVVNLMVDKLLAALPETGRLAVMINNLGGVSVAEMAIITRELASSPLHSRIDWLIGPASLVTALDMKGFSLTAIVLEESIEKALLTEVETSNWPTPVPPREITCVVSSHASARVEFQPSANALVAGIVELVTATLSDLETHLNALDAKVGDGDTGSTFAAAAREIASLLHRQQLPLNNLATLFALIGERLTVVMGGSSGVLMSIFFTAAGQKLEQGANVVEALNTGLAQMKFYGGADEGDRTMIDALQPALTSLLAQPKNLQAAFDAAQAGAERTCLSSKANAGRASYLSSESLLGNMDPGAQRLAMVFKALAESELG fold1_WT_idx002643 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MEEKQILCVGLVVLDVISLVDKYPKEDSEIRCLSQRWQRGGNASNSCTVLSLLGAPCAFMGSMAPGHVADFLVADFRRRGVDVSQVAWQSKGDTPSSCCIINNSNGNRTIVLHDTSLPDVSATDFEKVDLTQFKWIHIEGRNASEQVKMLQRIDAHNTRQPPEQKIRVSVEVEKPREELFQLFGYGDVVFVSKDVAKHLGFQSAEEALRGLYGRVRKGAVLVCAWAEEGADALGPDGKLLHSDAFPPPRVVDTLGAGDTFNASVIFSLSQGRSVQEALRFGCQVAGKKCGLQGFDGIV fold1_WT_idx002644 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSIQENISSLQLRSWVSKSQRDLAKSILIGAPGGPAGYLRRASVAQLTQELGTAFFQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSIIATIGPASRSVERLKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESFAGSPLSYRPVAIALDTKGPEIRTGILQGGPESEVELVKGSQVLVTVDPAFRTRGNANTVWVDYPNIVRVVPVGGRIYIDDGLISLVVQKIGPEGLVTQVENGGVLGSRKGVNLPGAQVDLPGLSEQDVRDLRFGVEHGVDIVFASFVRKASDVAAVRAALGPEGHGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGIEIPAEKVFLAQKMMIGRCNLAGKPVVCATQMLESMITKPRPTRAETSDVANAVLDGADCIMLSGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELRRAAPLSRDPTEVTAIGAVEAAFKCCAAAIIVLTTTGRSAQLLSRYRPRAAVIAVTRSAQAARQVHLCRGVFPLLYREPPEAIWADDVDRRVQFGIESGKLRGFLRVGDLVIVVTGWRPGSGYTNIMRVLSIS fold1_WT_idx002666 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=C(O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MKRLLVTGAAGQLGRVMRERLAPMAEILRLADLSPLDPAGPNEECVQCDLADANAVNAMVAGCDGIVHLGGISVEKPFEQILQGNIIGLYNLYEAARAYGQPRIVFASSNHTIGYYPQTERLGPDVPARPDGLYGVSKCFGENLARMYFDKFGQETALVRIGSCTPEPNNYRMLSTWFSHDDFVSLIEAVFRAPVLGCPVVWGASANDAGWWDNSHLGFLGWKPKDNAEAFRRKITETTPPPDPNDALVRFQGGTFVDNPIFKQS fold1_MD_idx002667 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MYYGLDIGGTKIELAIFDTQLALQDKWRLSTPGQDYSAFMATLAEQIEKADQQCGERGTVGIALPGVVKADGTVISSNVPCLNQRRVAHDLAQLLNRTVAIGNDCRCFALSEAVLGVGRGYSRVLGMILGTGTGGGLCIDGKLYLGANRLAGEFGHQGVSANVACRHQLPLYVCGCGLEGCAETYVSGTGLGRLYQDIAGQTADTFAWLNALRCNDPLAIKTFDTYMDILGSLMASLVLAMDPDIIVLGGGLSEVEEILAALPQATKAHLFDGVTLPQFKLADFGSASGVRGAALLGHGLDAGISYEA fold1_WT_idx002680 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MATPPKRSCPSFSASSEGTRIKKISIEGNIAAGKSTFVNILKQLCEDWEVVPEPVARWCNVQSTQDEFEELTMSQKNGGNVLQMMYEKPERWSFTFQTYACLSRIRAQLASLNGKLKDAEKPVLFFERSVYSDRYIFASNLYESECMNETEWTIYQDWHDWMNNQFGQSLELDGIIYLQATPETCLHRIYLRGRNEEQGIPLEYLEKLHYKHESWLLHRTLKTNFDYLQEVPILTLDVNEDFKDKYESLVEKVKEFLSTL fold1_WT_idx002688 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) N=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(O)n1 MATPPKRSCPSFSASSEGTRIKKISIEGNIAAGKSTFVNILKQLCEDWEVVPEPVARWCNVQSTQDEFEELTMSQKNGGNVLQMMYEKPERWSFTFQTYACLSRIRAQLASLNGKLKDAEKPVLFFERSVYSDRYIFASNLYESECMNETEWTIYQDWHDWMNNQFGQSLELDGIIYLQATPETCLHRIYLRGRNEEQGIPLEYLEKLHYKHESWLLHRTLKTNFDYLQEVPILTLDVNEDFKDKYESLVEKVKEFLSTL fold1_WT_idx002689 test +syringaldazine C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)CC[C@@H]12 MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYPPWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY fold1_MD_idx002705 test +syringaldazine NCC[C@H](O)C(O)=N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O MAKMRISPELKKLIEKYRCVKDTEGMSPAKVYKLVGENENLYLKMTDSRYKGTTYDVEREKDMMLWLEGKLPVPKVLHFERHDGWSNLLMSEADGVLCSEEYEDEQSPEKIIELYAECIRLFHSIDISDCPYTNSLDSRLAELDYLLNNDLADVDCENWEEDTPFKDPRELYDFLKTEKPEEELVFSHGDLGDSNIFVKDGKVSGFIDLGRSGRADKWYDIAFCVRSIREDIGEEQYVELFFDLLGIKPDWEKIKYYILLDELF fold1_WT_idx002706 test +syringaldazine CC(=O)OP(=O)(O)O MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV fold1_WT_idx002726 test +syringaldazine [Mg+2] MADILKSVKRIVVKVGSSILVDNQEIAAHRIEALCQFIADLQTKYEVILVTSGAVAAGYTKKEMDKSYVPNKQALASMGQPLLMHMYYTELQKHGILCAQMLLAAYDLDSRKRTINAHNTIEVLISHKVIPIINENDATALEELVFGDNDRLSALVAHHFKANLLVILSDIDGYYTENPRTSTNATIRSVVHELSPDDLVAEATPNNRFATGGIVTKLQAAQFLLERGGKMYLSSGFHLEKARQFLLGGSHEIGTLFYSRVSS fold1_WT_idx002728 test +syringaldazine COC1=C[C@]23CCN(C)[C@H](Cc4ccc(OC)c(O)c42)C3=CC1=O MPETCPNTVTKRRCAVVTGGNKGIGFEICKQLSSNGIMVVLTCRDVTKGHEAVEKLKNSNHENVVFHQLDVTDPIATMSSLADFIKTHFGKLDILVNNAGVAGFSVDADRFKAMISDIGEDSEELVKIYEKPEAQELMSETYELAEECLKINYNGVKSVTEVLIPLLQLSDSPRIVNVSSSTGSAKYVSNETALEILGDGDALTEERIDMVVNMLLKDFKENLIETNGWPSFGAAYTTSKACLNAYTRVLANKIPKFQVNCVCPGLVKTEMNYGIGNYTAEEGAEHVVRIALFPDDGPSGFFYDCSELSAF fold1_MD_idx002729 test +syringaldazine Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MNEFPVVLVINCGSSSIKFSVLDVATCDVLMAGIADGMNTENAFLSINGDKPINLAHSNYEDALKAIAFELEKRDLTDSVALIGHRIAHGGELFTQSVIITDEIIDNIRRVSPLAPLHNYANLSGIDAARHLFPAVRQVAVFDTSFHQTLAPEAYLYGLPWEYFSSLGVRRYGFHGTSHRYVSRRAYELLDLDEKDSGLIVAHLGNGASICAVRNGQSVDTSMGMTPLEGLMMGTRSGDVDFGAMAWIAKETGQTLSDLERVVNKESGLLGISGLSSDLRVLEKAWHEGHERARLAIKTFVHRIARHIAGHAASLHRLDGIIFTGGIGENSVLIRQLVIEHLGVLGLTLDVEMNKQPNSHGERIISANPSQVICAVIPTNEEKMIALDAIHLGNVKAPVEFA fold1_WT_idx002730 test +2,6-dimethoxyphenol Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MGKKMVVALGGNAILSNDASAHAQQQALVQTSAYLVHLIKQGHRLIVSHGNGPQVGNLLLQQQAADSEKNPAMPLDTCVAMTQGSIGYWLSNALNQELNKAGIKKQVATVLTQVVVDPADEAFKNPTKPIGPFLTEAEAKEAMQAGAIFKEDAGRGWRKVVPSPKPIDIHEAETINTLIKNDIITISCGGGGIPVVGQELKGVEAVIDKDFASEKLAELVDADALVILTGVDYVCINYGKPDEKQLTNVTVAELEEYKQAGHFAPGSMLPKIEAAIQFVESQPNKQAIITSLENLGSMSGDEIVGTVVTK fold1_WT_idx002733 test +2,6-dimethoxyphenol O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1 MAASSTNARLTNPPRLLSKPRLSPTSVANLRFPAADFSTRFFADSSSPRLRSVPFPVVFSDQRRRRSMEPSNVYVASNSTEMEIGSHDIVKNPSLICAPVMADSIDKMVIETSKAHELGADLVEIRLDWLKDFNPLEDLKTIIKKSPLPTLFTYRPKWEGGQYEGDENERRDVLRLAMELGADYIDVELQVASEFIKSIDGKKPGKFKVIVSSHNYQNTPSVEDLDGLVARIQQTGADIVKIATTAVDIADVARMFHITSKAQVPTIGLVMGERGLMSRILCSKFGGYLTFGTLDSSKVSAPGQPTIKDLLDLYNFRRIGPDTKVYGIIGKPVSHSKGPIVHNQAFKSVDFNGVYVHLLVDNLVSFLQAYSSSDFAGFSCGIPHKEAALQCCDEVDPLAKSIGAVNTILRRKSDGKLLGYNTDCIGSISAIEDGLRSSGDPSSVPSSSSPLASKTVVVIGAGGAGKALAYGAKEKGAKVVIANRTYERALELAEAIGGKALSLTDLDNYHPEDGMVLANTTSMGMQPNVEETPISKDALKHYALVFDAVYTPRITRLLREAEESGAITVSGSEMFVRQAYEQFEIFTGLPAPKELYWQIMSKY fold1_MD_idx002741 test +2,6-dimethoxyphenol O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1 MAASSTNARLTNPPRLLSKPRLSPTSVANLRFPAADFSTRFFADSSSPRLRSVPFPVVFSDQRRRRSMEPSNVYVASNSTEMEIGSHDIVKNPSLICAPVMADSIDKMVIETSKAHELGADLVEIRLDWLKDFNPLEDLKTIIKKSPLPTLFTYRPKWEGGQYEGDENERRDVLRLAMELGADYIDVELQVASEFIKSIDGKKPGKFKVIVSSHNYQNTPSVEDLDGLVARIQQTGADIVKIATTAVDIADVARMFHITSKAQVPTIGLVMGERGLMSRILCSKFGGYLTFGTLDSSKVSAPGQPTIKDLLDLYNFRRIGPDTKVYGIIGKPVSHSKSPIVHNQAFKSVDFNGVYVHLLVDNLVSFLQAYSSSDFAGFSCGIPHKEAALQCCDEVDPLAKSIGAVNTILRRKSDGKLLGYNTDCIGSISAIEDGLRSSGDPSSVPSSSSPLASKTVVVIGAGGAGKALAYGAKEKGAKVVIANRTYERALELAEAIGGKALSLTDLDNYHPEDGMVLANTTSMGMQPNVEETPISKDALKHYALVFDAVYTPRITRLLREAEESGAITVSGSEMFVRQAYEQFEIFTGLPAPKELYWQIMSKY fold1_MD_idx002744 test +2,6-dimethoxyphenol O=C(O)C1(O)C[C@@H](O)C(O)[C@H](O)C1 MAASSTNARLTNPPRLLSKPRLSPTSVANLRFPAADFSTRFFADSSSPRLRSVPFPVVFSDQRRRRSMEPSNVYVASNSTEMEIGSHDIVKNPSLICAPVMADSIDKMVIETSKAHELGADLVEIRLDWLKDFNPLEDLKTIIKKSPLPTLFTYRPKWEGGQYEGDENERRDVLRLAMELGADYIDVELQVASEFIKSIDGKKPGKFKVIVSSHNYQNTPSVEDLDGLVARIQQTGADIVKIATTAVDIADVARMFHITSKAQVPTIGLVMGERGLMSRILCSKFGGYLTFGTLDSSKVSAPGQPTIKDLLDLYNFRRIGPDTKVYGIIGKPVSHSKSPIVHNQAFKSVDFNGVYVHLLVDNLVSFLQAYSSSDFAGFSCSIPHKEAALQCCDEVDPLAKSIGAVNTILRRKSDGKLLGYNTDCIGSISAIEDGLRSSGDPSSVPSSSSPLASKTVVVIGAGGAGKALAYGAKEKGAKVVIANRTYERALELAEAIGGKALSLTDLDNYHPEDGMVLANTTSMGMQPNVEETPISKDALKHYALVFDAVYTPRITRLLREAEESGAITVSGSEMFVRQAYEQFEIFTGLPAPKELYWQIMSKY fold1_MD_idx002746 test +2,6-dimethoxyphenol Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MFKFYTMDDFDYSGSRVLVRVDINSPVDPHTGRILDDTRMRLHSKTLKELVDENAKVAILAHQSRPGKRDFTTMEEHSKVLSNILDMPVTYVEDIFGCAARESIRNMENGDIILLENVRFYSEEVLKRDPKVQAETHLVRKLSSVVDYYINDAFAAAHRSQPSLVGFPLKLPSAAGRLMEREVKTLYKIIKNVEKPCVYILGGVKIDDSIMIMKNILKNGSADYILTSGLVANVFLEASGIDIKEKNRKILYRKNYKKFIKMAKKLKDKYGEKILTPVDVAINKNGKRIDVPIDDIPNFPIYDIGMETIKIYAEKIREAKTIFANGPAGVFEEQQFSIGTEDLLNAIASSNAFSVIAGGHLAAAAEKMGISNKINHISSGGGACIAFLSGEELPAIKVLEEARKRSDKYI fold1_WT_idx002746 test +2,6-dimethoxyphenol O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1 MAASSTNARLTNPPRLLSKPRLSPTSVANLRFPAADFSTRFFADSSSPRLRSVPFPVVFSDQRRRRSMEPSNVYVASNSTEMEIGSHDIVKNPSLICAPVMADSIDKMVIETSKAHELGADLVEIRLDWLKDFNPLEDLKTIIKKSPLPTLFTYRPKWEGGQYEGDENERRDVLRLAMELGADYIDVELQVASEFIKSIDGKKPGKFKVIVSSHNYQNTPSVEDLDGLVARIQQTGADIVKIATTAVDIADVARMFHITSKAQVPTIGLVMGERGLMSRILCSKFGGYLTFGTLDSSKVSAPGQPTIKDLLDLYNFRRIGPDTKVYGIIGKPVSHSKGPIVHNQAFKSVDFNGVYVHLLVDNLVSFLQAYSSSDFAGFSCTIPHKEAALQCCDEVDPLAKSIGAVNTILRRKSDGKLLGYNTDCIGSISAIEDGLRSSGDPSSVPSSSSPLASKTVVVIGAGGAGKALAYGAKEKGAKVVIANRTYERALELAEAIGGKALSLTDLDNYHPEDGMVLANTTSMGMQPNVEETPISKDALKHYALVFDAVYTPRITRLLREAEESGAITVSGSEMFVRQAYEQFEIFTGLPAPKELYWQIMSKY fold1_MD_idx002749 test +2,6-dimethoxyphenol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAASSTNARLTNPPRLLSKPRLSPTSVANLRFPAADFSTRFFADSSSPRLRSVPFPVVFSDQRRRRSMEPSNVYVASNSTEMEIGSHDIVKNPSLICAPVMADSIDKMVIETSKAHELGADLVEIRLDWLKDFNPLEDLKTIIKKSPLPTLFTYRPKWEGGQYEGDENERRDVLRLAMELGADYIDVELQVASEFIKSIDGKKPGKFKVIVSSHNYQNTPSVEDLDGLVARIQQTGADIVKIATTAVDIADVARMFHITSKAQVPTIGLVMGERGLMSRILCSKFGGYLTFGTLDSSKVSAPGQPTIKDLLDLYNFRRIGPDTKVYGIIGKPVSASKSPIVHNQAFKSVDFNGVYVHLLVDNLVSFLQAYSSSDFAGFSCTIPHKEAALQCCDEVDPLAKSIGAVNTILRRKSDGKLLGYNTDCIGSISAIEDGLRSSGDPSSVPSSSSPLASKTVVVIGAGGAGKALAYGAKEKGAKVVIANRTYERALELAEAIGGKALSLTDLDNYHPEDGMVLANTTSMGMQPNVEETPISKDALKHYALVFDAVYTPRITRLLREAEESGAITVSGSEMFVRQAYEQFEIFTGLPAPKELYWQIMSKY fold1_MD_idx002752 test +catechol O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1 MAASSTNARLTNPPRLLSKPRLSPTSVANLRFPAADFSTRFFADSSSPRLRSVPFPVVFSDQRRRRSMEPSNVYVASNSTEMEIGSHDIVKNPSLICAPVMADSIDKMVIETSKAHELGADLVEIRLDWLKDFNPLEDLKTIIKKSPLPTLFTYRPKWEGGQYEGDENERRDVLRLAMELGADYIDVELQVASEFIKSIDGKKPGKFKVIVSSHNYQNTPSVEDLDGLVARIQQTGADIVKIATTAVDIADVARMFHITSKAQVPTIGLVMGERGLMSRILCSKFGGYLTFGTLDSSKVSAPGQPTIKDLLDLYNFRRIGPDTKVYGIIGKPVSHSKSPIVHNQAFKSVDFNGVYVHLLVDNLVSFLQAYSSSDFAGFSCTIPHKEAALQCCDEVDPLAKSIGAVNTILRRKSDGKLLGYNTDCIGSISAIEDGLRSSGDPSSVPSSSSPLASKTVVVIGAGGAGKALAYGAKEKGAKVVIANRTYERALELAEAIGGKALSLTDLDNYHPEDGMVLANTTSMGMQPNVEETPISKDALKHYALVFDAVFTPRITRLLREAEESGAITVSGSEMFVRQAYEQFEIFTGLPAPKELYWQIMSKY fold1_MD_idx002757 test +catechol O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1 MAASSTNARLTNPPRLLSKPRLSPTSVANLRFPAADFSTRFFADSSSPRLRSVPFPVVFSDQRRRRSMEPSNVYVASNSTEMEIGSHDIVKNPSLICAPVMADSIDKMVIETSKAHELGADLVEIRLDWLKDFNPLEDLKTIIKKSPLPTLFTYRPKWEGGQYEGDENERRDVLRLAMELGADYIDVELQVASEFIKSIDGKKPGKFKVIVSSHNYQNTPSVEDLDGLVARIQQTGADIVKIATTAVDIADVARMFHITSKAQVPTIGLVMGERGLMSRILCSKFGGYLTFGTLDSSKVSAPGQPTIKDLLDLYNFRRIGPDTKVYGIIGKPVSHAKSPIVHNQAFKSVDFNGVYVHLLVDNLVSFLQAYSSSDFAGFSCTIPHKEAALQCCDEVDPLAKSIGAVNTILRRKSDGKLLGYNTDCIGSISAIEDGLRSSGDPSSVPSSSSPLASKTVVVIGAGGAGKALAYGAKEKGAKVVIANRTYERALELAEAIGGKALSLTDLDNYHPEDGMVLANTTSMGMQPNVEETPISKDALKHYALVFDAVYTPRITRLLREAEESGAITVSGSEMFVRQAYEQFEIFTGLPAPKELYWQIMSKY fold1_MD_idx002758 test +catechol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAASSTNARLTNPPRLLSKPRLSPTSVANLRFPAADFSTRFFADSSSPRLRSVPFPVVFSDQRRRRSMEPSNVYVASNSTEMEIGSHDIVKNPSLICAPVMADSIDKMVIETSKAHELGADLVEIRLDWLKDFNPLEDLKTIIKKSPLPTLFTYRPKWEGGQYEGDENERRDVLRLAMELGADYIDVELQVASEFIKSIDGKKPGKFKVIVSSHNYQNTPSVEDLDGLVARIQQTGADIVKIATTAVDIADVARMFHITSKAQVPTIGLVMGERGLMSRILCSKFGGYLTFGTLDSSKVSAPGQPTIKDLLDLYNFRRIGPDTKVYGIIGKPVSHSKSPIVHNQAFKSVDFNGVYVHLLVDNLVSFLQAYSSSDFAGFSCTIPHAEAALQCCDEVDPLAKSIGAVNTILRRKSDGKLLGYNTDCIGSISAIEDGLRSSGDPSSVPSSSSPLASKTVVVIGAGGAGKALAYGAKEKGAKVVIANRTYERALELAEAIGGKALSLTDLDNYHPEDGMVLANTTSMGMQPNVEETPISKDALKHYALVFDAVYTPRITRLLREAEESGAITVSGSEMFVRQAYEQFEIFTGLPAPKELYWQIMSKY fold1_MD_idx002760 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) C[C@@H](O)[C@H](N)C(=O)O MPMDFQPTSSHSNWVVQKFGGTSVGKFPVQIVDDIVKHYSKPDGPNNNVAVVCSARSSYTKAEGTTSRLLKCCDLASQESEFQDIIEVIRQDHIDNADRFILNPALQAKLVDDTNKELELVKKYLNASKVLGEVSSRTVDLVMSCGEKLSCLFMTALCNDRGCKAKYVDLSHIVPSDFSASALDNSFYTFLVQALKEKLAPFVSAKERIVPVFTGFFGLVPTGLLNGVGRGYTDLCAALIAVAVNADELQVWKEVDGIFTADPRKVPEARLLDSVTPEEASELTYYGSEVIHPFTMEQVIRAKIPIRIKNVQNPLGNGTIIYPDNVAKKGESTPPHPPENLSSSFYEKRKRGATAITTKNDIFVINIHSNKKTLSHGFLAQIFTILDKYKLVVDLISTSEVHVSMALPIPDADSLKSLRQAEEKLRILGSVDITKKLSIVSLVGKHMKQYIGIAGTMFTTLAEEGINIEMISQGANEINISCVINESDSIKALQCIHAKLLSERTNTSNQFEHAIDERLEQLKRLGI fold1_WT_idx002762 test +guaiacol N[C@@H](CC(=O)O)C(=O)O MRVLKFGGTSVANAERFLRVADILESNARQGQVATVLSAPAKITNHLVAMIEKTISGQDALPNISDAERIFAELLTGLAAAQPGFPLAQLKTFVDQEFAQIKHVLHGISLLGQCPDSINAALICRGEKMSIAIMAGVLEARGHNVTVIDPVEKLLAVGHYLESTVDIAESTRRIAASRIPADHMVLMAGFTAGNEKGELVVLGRNGSDYSAAVLAACLRADCCEIWTDVDGVYTCDPRQVPDARLLKSMSYQEAMELSYFGAKVLHPRTITPIAQFQIPCLIKNTGNPQAPGTLIGASRDEDELPVKGISNLNNMAMFSVSGPGMKGMVGMAARVFAAMSRARISVVLITQSSSEYSISFCVPQSDCVRAERAMQEEFYLELKEGLLEPLAVTERLAIISVVGDGMRTLRGISAKFFAALARANINIVAIAQGSSERSISVVVNNDDATTGVRVTHQMLFNTDQVIEVFVIGVGGVGGALLEQLKRQQSWLKNKHIDLRVCGVANSKALLTNVHGLNLENWQEELAQAKEPFNLGRLIRLVKEYHLLNPVIVDCTSSQAVADQYADFLREGFHVVTPNKKANTSSMDYYHQLRYAAEKSRRKFLYDTNVGAGLPVIENLQNLLNAGDELMKFSGILSGSLSYIFGKLDEGMSFSEATTLAREMGYTEPDPRDDLSGMDVARKLLILARETGRELELADIEIEPVLPAEFNAEGDVAAFMANLSQLDDLFAARVAKARDEGKVLRYVGNIDEDGVCRVKIAEVDGNDPLFKVKNGENALAFYSHYYQPLPLVLRGYGAGNDVTAAGVFADLLRTLSWKLGV fold1_WT_idx002763 test +2,6-dimethoxyphenol N[C@@H](CC(=O)O)C(=O)O MSEIVVSKFGGTSVADFDAMNRSADIVLSDANVRLVVLSASAGITNLLVALAEGLEPGERFEKLDAIRNIQFAILERLRYPNVIREEIERLLENITVLAEAAALATSPALTDELVSHGELMSTLLFVEILRERDVQAQWFDVRKVMRTNDRFGRAEPDIAALAELAALQLLPRLNEGLVITQGFIGSENKGRTTTLGRGGSDYTAALLAEALHASRVDIWTDVPGIYTTDPRVVSAAKRIDEIAFAEAAEMATFGAKVLHPATLLPAVRSDIPVFVGSSKDPRAGGTLVCNKTENPPLFRALALRRNQTLLTLHSLNMLHSRGFLAEVFGILARHNISVDLITTSEVSVALTLDTTGSTSTGDTLLTQSLLMELSALCRVEVEEGLALVALIGNDLSKACGVGKEVFGVLEPFNIRMICYGASSHNLCFLVPGEDAEQVVQKLHSNLFE fold1_WT_idx002764 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1 MAASSTNARLTNPPRLLSKPRLSPTSVANLRFPAADFSTRFFADSSSPRLRSVPFPVVFSDQRRRRSMEPSNVYVASNSTEMEIGSHDIVKNPSLICAPVMADSIDKMVIETSKAHELGADLVEIRLDWLKDFNPLEDLKTIIKKSPLPTLFTYRPKWEGGQYEGDENERRDVLRLAMELGADYIDVELQVASEFIKSIDGKKPGKFKVIVSSHNYQNTPSVEDLDGLVARIQQTGADIVKIATTAVDIADVARMFHITSKAQVPTIGLVMGERGLMSRILCSKFGGYLTFGTLDSSKVSAPGQPTIKDLLDLYNFRRIGPDTKVYGIIGKPVSHSKSPIVHNQAFKSVDFNGVYVHLLVDNLVSFLQAYSSSDFAGFSCTIPHKEAALQCCDEVDPLAKSIGAVNTILRRKSDGKLLGYNTNCIGSISAIEDGLRSSGDPSSVPSSSSPLASKTVVVIGAGGAGKALAYGAKEKGAKVVIANRTYERALELAEAIGGKALSLTDLDNYHPEDGMVLANTTSMGMQPNVEETPISKDALKHYALVFDAVYTPRITRLLREAEESGAITVSGSEMFVRQAYEQFEIFTGLPAPKELYWQIMSKY fold1_MD_idx002772 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAASSTNARLTNPPRLLSKPRLSPTSVANLRFPAADFSTRFFADSSSPRLRSVPFPVVFSDQRRRRSMEPSNVYVASNSTEMEIGSHDIVKNPSLICAPVMADSIDKMVIETSKAHELGADLVEIRLDWLKDFNPLEDLKTIIKKSPLPTLFTYRPKWEGGQYEGDENERRDVLRLAMELGADYIDVELQVASEFIKSIDGKKPGKFKVIVSSHNYQNTPSVEDLDGLVARIQQTGADIVKIATTAVDIADVARMFHITSKAQVPTIGLVMGERGLMSRILCSKFGGYLTFGTLDSSKVSAPGQPTIKDLLDLYNFRRIGPDTKVYGIIGKPVSHSKSPIVHNQAFKSVDFNGVYVHLLVDNLVSFLQAYSSSDFAGFSCTIPHKEAALQCCDEVDPLAKSIGAVNAILRRKSDGKLLGYNTDCIGSISAIEDGLRSSGDPSSVPSSSSPLASKTVVVIGAGGAGKALAYGAKEKGAKVVIANRTYERALELAEAIGGKALSLTDLDNYHPEDGMVLANTTSMGMQPNVEETPISKDALKHYALVFDAVYTPRITRLLREAEESGAITVSGSEMFVRQAYEQFEIFTGLPAPKELYWQIMSKY fold1_MD_idx002773 test +2,6-dimethoxyphenol N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]2O)c(O)n1 MKPLVVFVLGGPGAGKGTQCARIVEKYGYTHLSAGELLRDERKNPDSQYGELIEKYIKEGKIVPVEITISLLKREMDQTMAANAQKNKFLIDGFPRNQDNLQGWNKTMDGKADVSFVLFFDCNNEICIERCLERGKSSGRSDDNRESLEKRIQTYLQSTKPIIDLYEEMGKVKKIDASKSVDEVFDEVVQIFDKEG fold1_WT_idx002779 test +2,6-dimethoxyphenol O=C1CO[C@H](CO)[C@@H](O)[C@@H]1O MNRWGLIGASTIAREWVIGAIRATGGEVVSMMSTSAERGAAYATENGIGKSVTSVEELVGDPDVDAVYVSTTNELHREQTLAAIRAGKHVLCEKPLAMTLEDAREMVVAAREAGVVLGTNHHLRNAAAHRAMRDAIAEGRIGRPIAARVFHAVYLPPHLQGWRLERPEAGGGVILAITVHDADTLRFVLNDDPAEAVAISHSAGMGKEGVEDGVMGGVRFQSGVIAQFHDAFTTKFAETGFEVHGTEGSLIGRNVMTQKPVGTVTLRNAEGESQLPLDPANLYETALAAFHSAIEGHGQPSATGEDGVWSLATGLAVVKAAATGQAAEIETGL fold1_MD_idx002779 test +2,6-dimethoxyphenol CC(C)CC=O MSVFVSGANGFIAQHIVDLLLKEDYKVIGSARSQEKAENLTEAFGNNPKFSMEVVPDISKLDAFDHVFQKHGKDIKIVLHTASPFCFDITDSERDLLIPAVNGVKGILHSIKKYAADSVERVVLTSSYAAVFDMAKENDKSLTFNEESWNPATWESCQSDPVNAYCGSKKFAEKAAWEFLEENRDSVKFELTAVNPVAVFGPQMFDKDVKKHLNTSCELVNSLMHLSPEDKIPELFGGYIDVRDVAKAHLVAFQKRETIGQRLIVSEARFTMQDVLDILNEDFPVLKGNIPVGKPGSGATHNTLGATLDNKKSKKLLGFKFRNLKETIDDTASQILKFEGRI fold1_MD_idx002782 test +2,6-dimethoxyphenol CC(C)CC=O MSVFVSGANGFIAQHIVDLLLKEDYKVIGSARSQEKAENLTEAFGNNPKFSMEVVPDISKLDAFDHVFQKHGKDIKIVLHTASPFCFDITDSERDLLIPAVNGVKGILHSIKKYAADSVERVVLTSSYAAVFDMAKENDKSLTFNEESWNPATWESCQSDPVNAYCGSKKFAEKAAWEFLEENRDSVKFELTAVNPVFVFGPQMFDKDVKKHLNTSCELVNSLMHLSPEDKIPELFGGYIDVRDVAKAHLVAFQKRETIGQRLIVSEARFTMQDVLDILNEDFPVLKGNIPVGKPGSGATHNTLGATLDNKKSKKLLGFKFRNLKETIDDTASQILKFEGRI fold1_MD_idx002784 test +2,6-dimethoxyphenol Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSRLSAAVVAIDGPAGTGKSSVSRRLARELGARFLDTGAMYRIVTLAVLRAGADPSDIAAVETIASTVQMSLGYDPDGDSCYLAGEDVSVEIRGDAVTRAVSAVSSVPAVRTRLVELQRTMAEGPGSIVVEGRDIGTVVFPDAPVKIFLTASAETRARRRNAQNVAAGLADDYDGVLADVRRRDHLDSTRAVSPLQAAGDAVIVDTSDMTEAEVVAHLLELVTRRSEAVR fold1_WT_idx002788 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=C(O)C(=O)CO MKIIAYAVRDDERPFFDTWMKENPDVEVKLVPELLTEDNVDLAKGFDGADVYQQKDYTAEVLNKLADEGVKNISLRNVGVDNLDVPTVKARGLNISNVPAYSPNAIAELSVTQLMQLLRQTPMFNKKLAKQDFRWAPDIAKELNTMTVGVIGTGRIGRAAIDIFKGFGAKVIGYDVYRNAELEKEGMYVDTLDELYAQADVITLHVPALKDNYHMLNADAFSKMKDGAYILNFARGTLIDSEDLIKALDSGKVAGAALVTYEYETKIFNKDLEGQTIDDKVFMNLFNRDNVLITPHTAGYTETAVHNMVHVSMNSNKQFIETGKADTQVKFD fold1_MD_idx002804 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) CCCCC(=O)C(=O)[O-] MKIIAYAVRDDERPFFDTWMKENPDVEVKLVPELLTEDNVDLAKGFDGADVRQQKDYTAEVLNKLADEGVKNISLRNVGVDNLDVPTVKARGLNISNVPAYSPNAIAELSVTQLMQLLRQTPMFNKKLAKQDFRWAPDIAKELNTMTVGVIGTGRIGRAAIDIFKGFGAKVIGYDVYRNAELEKEGMYVDTLDELYAQADVITLHVPALKDNYHMLNADAFSKMKDGAYILNFARGTLIDSEDLIKALDSGKVAGAALVTYEYETKIFNKDLEGQTIDDKVFMNLFNRDNVLITPHTAFYTETAVHNMVHVSMNSNKQFIETGKADTQVKFD fold1_MD_idx002805 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) CCC(=O)C(=O)O MKIIAYAVRDDERPFFDTWMKENPDVEVKLVPELLTEDNVDLAKGFDGADVYQQKDYTAEVLNKLADEGVKNISLRNVGVDNLDVPTVKARGLNISDVPAYSPNAIAELSVTQLMQLLRQTPMFNKKLAKQDFRWAPDIAKELNTMTVGVIGTGRIGRAAIDIFKGFGAKVIGYDVYRNAELEKEGMYVDTLDELYAQADVITLHVPALKDNYHMLNADAFSKMKDGAYILNFARGTLIDSEDLIKALDSGKVAGAALVTYEYETKIFNKDLEGQTIDDKVFMNLFNRDNVLITPHTAFYTETAVHNMVHVSMNSNKQFIETGKADTQVKFD fold1_MD_idx002824 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=C(O)C(=O)CO MKIIAYAVRDDERPFFDTWMKENPDVEVKLVPELLTEDNVDLAKGFDGADVRQQKDYTAEVLNKLADEGVKNISLRNVGVDNLDVPTVKARGLNISNVPAYSPNAIAELSVTQLMQLLRQTPMFNKKLAKQDFRWAPDIAKELNTMTVGVIGTGRIGRAAIDIFKGFGAKVIGYDVYRNAELEKEGMYVDTLDELYAQADVITLHVPALKDNYHMLNADAFSKMKDGAYILNFARGTLIDSEDLIKALDSGKVAGAALVTYEYETKIFNKDLEGQTIDDKVFMNLFNRDNVLITPHTAFYTETAVHNMVHVSMNSNKQFIETGKADTQVKFD fold1_MD_idx002832 test +2,6-dimethoxyphenol N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 MDQIRLTHLRQLEAESIHIIREVAAEFSNPVMLYSIGKDSSVMLHLARKAFYPGTLPFPLLHVDTGWKFREMYEFRDRTAKAYGCELLVHKNPEGVAMGINPFVHGSAKHTDIMKTEGLKQALNKYGFDAAFGGARRDEEKSRAKERIYSFRDRFHRWDPKNQRPELWHNYNGQINKGESIRVFPLSNWTEQDIWQYIWLENIDIVPLYLAAERPVLERDGMLMMIDDNRIDLQPGEVIKKRMVRFRTLGCWPLTGAVESNAQTLPEIIEEMLVSTTSERQGRVIDRDQAGSMELKKRQGYF fold1_WT_idx002840 test +2,6-dimethoxyphenol O=P([O-])([O-])OP(=O)([O-])[O-] MNTLPEQYANTALPTLPGQPQNPCVWPRDELTVGGIKAHIDTFQRWLGDAFDNGISAEQLIEARTEFIDQLLQRLWIEAGFSQIADLALVAVGGYGRGELHPLSDVDLLILSRKKLPDDQAQKVGELLTLLWDVKLEVGHSVRTLEECMLEGLSDLTVATNLIESRLLIGDVALFLELQKHIFSEGFWPSDKFYAAKVEEQNQRHQRYHGTSYNLEPDIKSSPGGLRDIHTLQWVARRHFGATSLDEMVGFGFLTSAERAELNECLHILWRIRFALHLVVSRYDNRLLFDRQLSVAQRLNYSGEGNEPVERMMKDYFRVTRRVSELNQMLLQLFDEAILALPADEKPRPIDDEFQLRGTLIDLRDETLFMRQPEAILRMFYTMVHNSAITGIYSTTLRQLRHARRHLQQPLCNIPEARKLFLSILRHPGAVRRGLLPMHRHSVLGAYMPQWSHIVGQMQFDLFHAYTVDEHTIRVMLKLESFASEETRQRHPLCVDVWPRLPSTELIFIAALFHDIAKGRGGDHSILGAQDVVHFAELHGLNSRETQLVAWLVRQHLLMSVTAQRRDIQDPEVIKQFAEEVQTENRLRYLVCLTVADICATNETLWNSWKQSLLRELYFATEKQLRRGMQNTPDMRERVRHHQLQALALLRMDNIDEEALHQIWSRCRANYFVRHSPNQLAWHARHLLQHDLSKPLVLLSPQATRGGTEIFIWSPDRPYLFAAVCAELDRRNLSVHDAQIFTTRDGMAMDTFIVLEPDGNPLSADRHEVIRFGLEQVLTQSSWQPPQPRRQPAKLRHFTVETEVTFLPTHTDRKSFLELIALDQPGLLARVGKIFADLGISLHGARITTIGERVEDLFIIATADRRALNNELQQEVHQRLTEALNPNDKG fold1_WT_idx002853 test +co2+ O=C(O)CC(C(=O)O)C(O)C(=O)O MYRVAVIPGDGIGPEVIDGAVRVLKAVTGRVRFEYYEGGVDVFQECGSPIREEDLEEIRRSDAVLFGATTTPFDLPGYRSLIRTLRKELGLYANLRIIPDLRTGREIVIVRENSEGLYFGIGAVVNGRAVDVRLITREGAERIARFAVEQAKARGSFITFVHKANVLTGDKFFRRIVREVAGEEGVEVRDAIIDSFTIKLVRNPWEHGVILSENLFGDILSDLATVHAGSIGIVPSGNYGDGIALFEPVHGSAPDIAGKGIANPIGAILSGAMLLDYLGLDGSLIRAAVRGYVVNGELTPDMGGRARTEDVVRGIIGEIEDLLSMDEVWRDEIRLSRLESDISRMAG fold1_MD_idx002868 test +2,6-dimethoxyphenol O=C1CO[C@H](CO)[C@@H](O)[C@@H]1O MNRWGLIGASTIAREWVIGAIRATGGEVVSMMSTSAERGAAYATENGIGKSVTSVEELVGDPDVDAVYVSTTNELHREQTLAAIRAGKHVLCEKPLAMTLEDAREMVVAAREAGVVLGTNHHLRNAAAHRAMRDAIAEGRIGRPIAARVFHAVYLPPHLQGWRLERPEAGGGVILDITVADADTLRFVLNDDPAEAVAISHSAGMGKEGVEDGVMGGVRFQSGVIAQFHDAFTTKFAETGFEVHGTEGSLIGRNVMTQKPVGTVTLRNAEGESQLPLDPANLYETALAAFHSAIEGHGQPSATGEDGVWSLATGLAVVKAAATGQAAEIETGL fold1_MD_idx002869 test +syringaldazine C[C@@H](O)CC(=O)[O-] MLKGKVAVVTGSTSGIGLGIATALAAQGADIVLNGFGDAAEIEKVRAGLAAQHGVKVLYDGADLSKGEAVRGLVDNAVRQMGRIDILVNNAGIQHTALIEDFPTEKWDAILALNLSAVFHGTAAALPHMKKQGFGRIINIASAHGLVASANKSAYVAAKHGVVGFTKVTALETAGQGITANAICPGTVRTPLVEKQISALAEKNGVDQETAARELLSEKQPSLQFVTPEQLGGTAVFLASDAAAQITGTTVSVDGGWTAR fold1_MD_idx002881 test +quercetin O=P([O-])([O-])OP(=O)([O-])[O-] MQRVYAFEDGDGTNKKLLGGKGAGLCTMTKIGLPVPQGFVITTEMCKQFIANGNKMPEGLMEEVKKNMQLVEKKSGKVFGGEENPLLVSVRSGAAMSMPGMMDTILNLGLNDKTVVALAKLTNNERFAYDSYRRFVSLFGKIALNVDDEVYDKTLENKKVEKGVKLDTELDANDMKELAQVFIKKTEEFTKQPFPVDPYAQLEFAICAVFRSWMGKRAVDYRREFKITPEQADGTAVSVVSMVYGNMGNDSATGVCFTRDPGTGENMFFGEYLKNAQGEDVVAGIRTPQIISKMAEDADLPGCYEQLLDIRKKLEGYFHEVQDFEFTIERKKLYMLQTRNGKMNATATVRTGVDMVEEGLITKEQAIMRIAPQSVDQLLHKNMPANYAEAPLVKGLPASPGAATGAVVFDADDAVEQAKGKKVLLLREETKPEDIHGFFVAEGILTCRGGKTSHAAVVARGMGKPCVSGAEGIKVDVAKKIAKIGSLEVHEGDILTIDGSTGCVYKGEVPLEEPQVGSGYFGTILKWANEIKKIGVFANADLPSAAKKALEFGAEGIGLCRTERMFNAVERLPIVVKMILSNTLEERKKYLNELMPLQKQDFIGLLKTMNGLPVTVRLLDPPLHEFLPTLEELMREIFEMKLSGKTEGLAEKEVVLKKVKELMEVNPMIGHRGIRLGTTNPEIYEMQIRAFLEATAEVIKEGIKTHAEIMIPNVTEVNELINLRKNVLEPVHEEVEKKYGIKVPFMYGTMVECVRAALTADKIATEASFFSFGTNDLTQGTFSYSREDSENKFIPKYVELKILPANPFEILDRPGVGEVMRIAVTKGRQTRPELLVGICGEHGGEPSSIEWCHMIGLNYVSCSSYRIPVARIAAAQAQIRHPREN fold1_WT_idx002886 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O MQRVYAFEDGDGTNKKLLGGKGAGLCTMTKIGLPVPQGFVITTEMCKQFIANGNKMPEGLMEEVKKNMQLVEKKSGKVFGGEENPLLVSVRSGAAMSMPGMMDTILNLGLNDKTVVALAKLTNNERFAYDSYRRFVSLFGKIALNVDDEVYDKTLENKKVEKGVKLDTELDANDMKELAQVFIKKTEEFTKQPFPVDPYAQLEFAICAVFRSWMGKRAVDYRREFKITPEQADGTAVSVVSMVYGNMGNDSATGVCFTRDPGTGENMFFGEYLKNAQGEDVVAGIRTPQIISKMAEDADLPGCYEQLLDIRKKLEGYFHEVQDFEFTIERKKLYMLQTRNGKMNATATVRTGVDMVEEGLITKEQAIMRIAPQSVDQLLHKNMPANYAEAPLVKGLPASPGAATGAVVFDADDAVEQAKGKKVLLLREETKPEDIHGFFVAEGILTCRGGKTSHAAVVARGMGKPCVSGAEGIKVDVAKKIAKIGSLEVHEGDILTIDGSTGCVYKGEVPLEEPQVGSGYFGTILKWANEIKKIGVFANADLPSAAKKALEFGAEGIGLCRTERMFNAVERLPIVVKMILSNTLEERKKYLNELMPLQKQDFIGLLKTMNGLPVTVRLLDPPLHEFLPTLEELMREIFEMKLSGKTEGLAEKEVVLKKVKELMEVNPMIGHRGIRLGTTNPEIYEMQIRAFLEATAEVIKEGIKTHAEIMIPNVTEVNELINLRKNVLEPVHEEVEKKYGIKVPFMYGTMVECVRAALTADKIATEASFFSFGTNDLTQGTFSYSREDSENKFIPKYVELKILPANPFEILDRPGVGEVMRIAVTKGRQTRPELLVGICGEHGGEPSSIEWCHMIGLNYVSCSSYRIPVARIAAAQAQIRHPREN fold1_WT_idx002888 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) CC(=O)C(=O)[O-] MAASVSRAICVQKPGSKCTRDREATSFARRSVAAPRPPHAKAAGVIRSDSGAGRGQHCSPLRAVVDAAPIQTTKKRVFHFGKGKSEGNKTMKELLGGKGANLAEMASIGLSVPPGFTVSTEACQQYQDAGCALPAGLWAEIVDGLQWVEEYMGATLGDPQRPLLLSVRSGAAVSMPGMMDTVLNLGLNDEVAAGLAAKSGERFAYDSFRRFLDMFGNVVMDIPRSLFEEKLEHMKESKGLKNDTDLTASDLKELVGQYKEVYLSAKGEPFPSDPKKQLELAVLAVFNSWESPRAKKYRSINQITGLRGTAVNVQCMVFGNMGNTSGTGVLFTRNPNTGEKKLYGEFLVNAQGEDVVAGIRTPEDLDAMKNLMPQAYDELVENCNILESHYKEMQDIEFTVQENRLWMLQCRTGKRTGKSAVKIAVDMVNEGLVEPRSAIKMVEPGHLDQLLHPQFENPSAYKDQVIATGLPASPGAAVGQVVFTAEDAEAWHSQGKAAILVRAETSPEDVGGMHAAVGILTERGGMTSHAAVVARWWGKCCVSGCSGIRVNDAEKLVTIGSHVLREGEWLSLNGSTGEVILGKQPLSPPALSGDLGTFMAWVDDVRKLKVLANADTPDDALTARNNGAQGIGLCRTEHMFFASDERIKAVRQMIMAPTLELRQQALDRLLTYQRSDFEGIFRAMDGLPVTIRLLDHPSYEFLPEGNIEDIVSELCAETGANQEDALARIEKLSEVNPMLGFRGCRLGISYPELTEMQARAIFEAAIAMTNQGVQVFPEIMVPLVGTPQELGHQVTLIRQVAEKVFANVGKTIGYKVGTMIEIPRAALVADEIAEQAEFFSFGTNDLTQMTFGYSRDDVGKFIPVHLAQGILQHDPFEVLDQRGVGELVKFATERGRKARPNLKVGICGEHGGEPSSVAFFAKAGLDFVSCSPFRVPIARLAAAQVLV fold1_WT_idx002889 test +2,6-dimethoxyphenol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MPSIKLNSGYDMPAVGFGCWKVDVDTCSEQIYRAIKTGYRLFDGAEDYANEKLVGAGVKKAIDEGIVKREDLFLTSKLWNNYHHPDNVEKALNRTLSDLQVDYVDLFLIHFPVTFKFVPLEEKYPPGFYCGKGDNFDYEDVPILETWKALEKLVKAGKIRSIGVSNFPGALLLDLLRGATIKPSVLQVEHHPYLQQPRLIEFAQSRGIAVTAYSSFGPQSFVELNQGRALNTSPLFENETIKAIAAKHGKSPAQVLLRWSSQRGIAIIPSGPTVPFLLENKDVNSFDLDEQDFADIAKLDINLRFNDPWDWDKIPIFV fold1_MD_idx002895 test +2,6-dimethoxyphenol O=C([O-])C(=O)CS MVHQVLYRALVSTKWLAESIRSGKVGPSLRVLDASWYSPGTRQARKEYQERHVPGASFFDIEECRDTTSPYEMMLPSEAHFGDYVGNLGISNDTHVVVYDGDDLGSFYAPRVWWMFRVFGHRTVSVLNGGFRNWLKEGHPVTSEPSRPEPAVFKATLNRSLLKTYEQVLENLQSKRFQLVDSRAQGRYLGTQPEPDAVGLDSGHIRGSVNVPFMNFLTEDGFEKSPEELRAIFQDKKVDLSQPLIATCRKGVTACHIALAAYLCGKPDVAVYDGSWSEWFRRAPPETRVSQGKSGKA fold1_WT_idx002899 test +guaiacol CC(C)CC(=O)C(=O)O MARKIGIIGLGNVGAAVAHGLIAQGVADDYVFIDANEAKVKADQIDFQDAMANLEAHGNIVINDWAALADADVVISTLGNILQQDNPTGDRFAELKFTSSMVQSVGTNLKESGFHGVLVVISNPVDVITALFQHVTGFPAHKVIGTGTLLDTARMQRAVGEAFDLDPRSVSGYNLGEHGNSQFVAWSTVRVMGQPIVTLADAGDIDLAAIEEEARKGGFTVLNGKGYTSYGVATSAIRIAKAVMADAHAELVVSNRRDDMGMYLSYPAIIGRDGVLAETTLDLTTDEQEKLLQSRDYIQQRFDEIVDTL fold1_MD_idx002909 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) CC(C)CC(=O)C(=O)O MARKIGIIGLGNVGAAVAHGLIAQGVADDYVFIDANEAKVKADQIDFQDAMANLEAHGNIVINDWAALADADVVISTLGNIKLQQDNTGDRFAELKFTSSMVQSVGTNLKESGFHGVLVVISNPVDVITALFQHVTGFPAHKVIGTGTLLDTARMQRAVGEAFDLDPRSVSGYNLGEHGNSQFVAWSTVRVMGQPIVTLADAGDIDLAAIEEEARKGGFTVLNGKGYTSYGVATSAIRIAKAVMADAHAELVVSNRRDDMGMYLSYPAIIGRDGVLAETTLDLTTDEQEKLLQSRDYIQQRFDEIVDTL fold1_MD_idx002912 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) CC(=O)C(=O)[O-] MARKIGIIGLGNVGAAVAHGLIAQGVADDYVFIDANEAKVKADQIDFQDAMANLEAHGNIVINDWAALADADVVISTLGNILQQDNPTGDRFAELKFTSSMVQSVGTNLKESGFHGVLVVISNPVDVITALFQHVTGFPAHKVIGTGTLLDTARMQRAVGEAFDLDPRSVSGYNLGEHGNSQFVAWSTVRVMGQPIVTLADAGDIDLAAIEEEARKGGFTVLNGKGYTSYGVATSAIRIAKAVMADAHAELVVSNRRDDMGMYLSYPAIIGRDGVLAETTLDLTTDEQEKLLQSRDYIQQRFDEIVDTL fold1_MD_idx002916 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=C([O-])C[C@H](O)C(=O)[O-] MTERIRNVALRSKVCPAETASELIKHGDVVGTSGFTGAGYPKEVPKALAQRMEAAHDRGEKYQISLITGASTGPQLDGELAKANGVYFRSPFNTDATMRNRINAGETEYFDNHLGQVAGRAVQGNYGKFNIALVEATAITEDGGIVPTSSVGNSQTFLNLAEKVIIEVNEWQNPMLEGIHDIWDGNVSGVPTRDIVPIVRADQRVGGPVLRVNPDKIAAIVRTNDRDRNAPFAAPDETAKAIAGYLLDFFGHEVKQNRLPPSLLPLQSGVGNVANAVLEGLKEGPFENLVGYSEVIQDGMLAMLDSGRMRIASASSFSLSPEAAEEINNRMDFFRSKIILRQQDVSNSPGIIRRLGCIAMNGMIEADIYGNVNSTRVMGSKMMNGIGGSGDFARSSYLSIFLSPSTAKGGKISAIVPMAAHVDHIMQDAQIFVTEQGLADLRGLSPVQRAREIISKCAHPDYRPMLQDYFDRALKNSFGKHTPHLLTEALSWHQRFIDTGTMLPS fold1_WT_idx002917 test +syringaldazine O=C(O)C(=O)Cc1ccccc1 MARKIGIIGLGNVGAAVAHGLIAQGVADDYVFIDANEAKVKADQIDFQDAMANLEAHGNIVINDWAALADADVVISTLGNIKLQQDPTGDRFAELKFTSSMVQSVGTNLKESGFHGVLVVISNPVDVITALFQHVTGFPAHKVIGTGTLLDTARMQRAVGEAFDLDPRSVSGYNLGEHGNSQFVAWSTVRVMGQPIVTLADAGDIDLAAIEEEARKGGFTVLNGKGYTSYGVATSAIRIAKAVMADAHAELVVSNRRDDMGMYLSYPAIIGRDGVLAETTLDLTTDEQEKLLQSRDYIQQRFDEIVDTL fold1_MD_idx002919 test +2,6-dimethoxyphenol CCCCC(=O)C(=O)[O-] MARKIGIIGLGNVGAAVAHGLIAQGVADDYVFIDANEAKVKADQIDFQDAMANLEAHGNIVINDWAALADADVVISTLGNIKLQQDPTGDRFAELKFTSSMVQSVGTNLKESGFHGVLVVISNPVDVITALFQHVTGFPAHKVIGTGTLLDTARMQRAVGEAFDLDPRSVSGYNLGEHGNSQFVAWSTVRVMGQPIVTLADAGDIDLAAIEEEARKGGFTVLNGKGYTSYGVATSAIRIAKAVMADAHAELVVSNRRDDMGMYLSYPAIIGRDGVLAETTLDLTTDEQEKLLQSRDYIQQRFDEIVDTL fold1_MD_idx002920 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) CC(C)CC(=O)C(=O)O MARKIGIIGLGNVGAAVAHGLIAQGVADDYVFIDANEAKVKADQIDFQDAMANLEAHGNIVINDWAALADADVVISTLGNIKLQQDPTGDRFAELKFTSSMVQSVGTNLKESGFHGVLVVISNPVDVITALFQHVTGFPAHKVIGTGTLLDTARMQRAVGEAFDLDPRSVSGYNLGEHGNSQFVAWSTVRVMGQPIVTLADAGDIDLAAIEEEARKGGFTVLNGKGYTSYGVATSAIRIAKAVMADAHAELVVSNRRDDMGMYLSYPAIIGRDGVLAETTLDLTTDEQEKLLQSRDYIQQRFDEIVDTL fold1_MD_idx002922 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MQIGLVGLGRMGLNLALNMLDHGHEVIGYCIKRATVDKAAAQGVKGTCSLEEMVGKLVAPRLVWLMIPAGKAVDEVIEQLVPSLAPGDIIVDGGNSHYRDTLRRYKFLKARGIRFADSGTSGGVEGARHGACCMVGAEDEVFAYLEPLFKDITVPGGYLHTGPPGSGHYVKMVHNGIEYGMMQAIGEGMEVLASAPFKLDLKEVARVWRHGSVIRGWLMDLMENALAKDNTLDGIKDIAYSSGEGLWTVEEALRLKVPAPVITAALVMRYRSEQEESFATKVVAALRHEFGGHDVARK fold1_MD_idx002925 test +2,6-dimethoxyphenol CC(=O)Oc1ccc([N+](=O)[O-])cc1 MNNIWWQTKGQGNVHLVLLHGWGLNAEVWRCIDEELSSHFTLHLVDLPGFGRSRGFGALSLADMAEAVLQQAPDKAIWLGWSLGGLVASQIALTHPERVQALVTVASSPCFSARDEWPGIKPDVLAGFQQQLSDDFQRTVERFLALQTMGTETARQDARALKKTVLALPMPEVDVLNGGLEILKTVDLRQPLQNVSMPFLRLYGYLDGLVPRKVVPMLDKLWPHSESYIFAKAAHAPFISHPAEFCHLLVALKQRV fold1_WT_idx002926 test +2,6-dimethoxyphenol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MQIGLVGLGRMGLNLALNMLDHGHEVIGYEIDRATVDKAAAQGVKGTCSLEEMVGKLVAPRLVWLMIPAGKAVDEVIEQLVPSLAPGDIIVDGGNSHYRDTLRRYKFLKARGIRFADSGTSGGVEGARHGACCMVGAEDEVFAYLEPLFKDITVPGGYLHTGPPGSGHYVKMVHNGIEYGMMQAIGEGMEVLASAPFKLDLKEVARVWRHGSVIRGWLMDLMENALAKDNTLDGIKDIAYSSGEGLWTVEEALRLKVPAPVITAALVMRYRSEQEESFATKVVAALRHEFGGHDVARK fold1_MD_idx002926 test +2,6-dimethoxyphenol CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC MERAVRVESGVLVGVVCLLLACPATATGPEVAQPEVDTTLGRVRGRQVGVKGTDRLVNVFLGIPFAQPPLGPDRFSAPHPAQPWEGVRDASTAPPMCLQDVESMNSSRFVLNGKQQIFSVSEDCLVLNVYSPAEVPAGSGRPVMVWVHGGALITGAATSYDGSALAAYGDVVVVTVQYRLGVLGFFSTGDEHAPGNQGFLDVVAALRWVQENIAPFGGDLNCVTVFGGSAGGSIISGLVLSPVAAGLFHRAITQSGVITTPGIIDSHPWPLAQKIANTLACSSSSPAEMVQCLQQKEGEELVLSKKLKNTIYPLTVDGTVFPKSPKELLKEKPFHSVPFLMGVNNHEFSWLIPRGWGLLDTMEQMSREDMLAISTPVLTSLDVPPEMMPTVIDEYLGSNSDAQAKCQAFQEFMGDVFINVPTVSFSRYLRDSGSPVFFYEFQHRPSSFAKIKPAWVKADHGAEGAFVFGGPFLMDESSRLAFPEATEEEKQLSLTMMAQWTHFARTGDPNSKALPPWPQFNQAEQYLEINPVPRAGQKFREAWMQFWSETLPSKIQQWHQKQKNRKAQEDL fold1_WT_idx002939 test +i- CCC(=O)OCC(COC(=O)CC)OC(=O)CC MLHLVCLALLCHVARGLPTQASHNAQPVINLGYARYQGVRLEAGVDEFLGMRYASPPIGDLRFRAPQDPPANQTLQSATEYGPICIGLDEEESPGDISEDCLFINVFKPSTATSQSKLPVWLFIQGGGYAENSNANYNGTQVIQASDDVIVFVTFNYRVGALGFLASEKVRQNGDLNAGLLDQRKALRWVKQYIEQFGGDPDHIVIHGVSAGAGSVAYHLSAYGGKDEGLFIGAIVESSFWPTQRTVSEMEFQFERFVNDTGCSSARDSLECLREQDIATIQKGNTGSPFPGGSSSPLPDWYFLPVTDGSLVPDELYNAFDAGNFIKVPVLVGDDTDEGSNFAYNASSSADVSRFFKNNYPNLTSQQLNEINQVYPRGKLLPRHAAYFGASSAAYGDATFTCPGNHVASSAARYLPNSVWNYRVNIIDESNIAGGIGVPHTFELPAIFGAGSTGTLSSDSSYLTYNAAIIPVTMHYFISFVQTLNPNTYRYATAPEWNTWGNGQRLRLQTNDTAMEAVPESSLQDCAFWKSLTVPMEV fold1_WT_idx002942 test +guaiacol CCC(=O)OCC(COC(=O)CC)OC(=O)CC MVLKQRANYLGFLIVFFTAFLVEAVPIKRQSNSTVDSLPPLIPSRTSAPSSSPSTTDPEAPAMSRNGPLPSDVETKYGMALNATSYPDSVVQAMSIDGGIRAATSQEINELTYYTTLSANSYCRTVIPGATWDCIHCDATEDLKIIKTWSTLIYDTNAMVARGDSEKTIYIVFRGSSSIRNWIADLTFVPVSYPPVSGTKVHKGFLDSYGEVQNELVATVLDQFKQYPSYKVAVTGHSLGGATALLCALDLYQREEGLSSSNLFLYTQGQPRVGDPAFANYVVSTGIPYRRTVNERDIVPHLPPAAFGFLHAGEEYWITDNSPETVQVCTSDLETSDCSNSIVPFTSVLDHLSYFGINTGLCT fold1_WT_idx002943 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O MKAIIVKPPNAGVQVKDVDEKKLDSYGKIKIRTIYNGICGVDREIVNGKLTLSTLPKGKDFLVLGHEAIGVVEESYHGFSQGDLVMPVNRRGCGICRNCLVGRPDFCETGEFGEAGIHKMDGFMREWWYDDPKYLVKIPKSIEDIGILAQPLADIEKSIEEILEVQKRVPVWTCDDGTLNCRKVLVVGTGPIGVLFTLLFRTYGLEVWMANRREPTEVEQTVIEETKTNYYNSSNGYDKLKDSVGKFDVIIDATGADVNILGNVIPLLGRNGVLGLFGFSTSGSVPLDYKTLQEIVHTNKTIIGLVNGQKPHFQQAVVHLASWKTLYPKAAKMLITKTVSINDEKELLKVLREKEHGEIKIRILWE fold1_MD_idx002947 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O MKAIIVKPPNAGVQVKDVDEKKLDSYGKIKIRTIYNGICGVDREIVNGKLTLSTLPKGKDFLVLGHEAIGVVEESYHGFSQGDLVMPVNRRGCGICRNCLVGRPDFCETGEFGEAGIHKMDGFMREWWYDDPKYLVKIPKSIEDIGILAQPLADIEKSIEEILEVQKRVPVWTCDDGTLNCRKVLVVGTGPIGVLFTLLFRTYGLEVWMANRREPTEVEQTVIEETKTNYYNSSNGYDKLKDSVGKFDVIIDATGADVNILGNVIPLLGRNGVLGLFGFSTSGSVPLDYKTLQEIVHTNKTIIGLVNGQKPHFQQAVVHLASWKTLYPKAAKMLITKTVSINDEKELLKVLREKEHGEIKIRILWE fold1_MD_idx002948 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) CC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MTKIALIGSGQIGAIVGELCLLENLGDLILYDVVPGIPQGKALDLKHFSTILGVNRNILGTNQIEDIKDADIIVITAGVQRKEGMTREDLIGVNGKIMKSVAESVKLHCSKAFVICVSNPLDIMVNVFHKFSNLPHEKICGMAGILDTSRYCSLIADKLKVSAEDVNAVILGGHGDLMVPLQRYTSVNGVPLSEFVKKNMISQNEIQEIIQKTGNMGAEIIKLAKASAAFAPAAAITKMIKSYLYNENNLFTCAVYLNGHYNCSNLFVGSTAKINNKGAHPVEFPLTKEEQDLYTESIASVQSNTQKAFDLIK fold1_MD_idx002957 test +syringaldazine O=C(O)Cc1ccccc1 MAKLIALTLLGMGLALFRNHQSSYQTRLNALREVQPVELPNCNLVKGIETGSEDLEILPNGLAFISSGLKYPGIKSFNPNSPGKILLMDLNEEDPTVLELGITGSKFDVSSFNPHGISTFTDEDNAMYLLVVNHPDAKSTVELFKFQEEEKSLLHLKTIRHKLLPNLNDIVAVGPEHFYGTNDHYFLDPYLQSWEMYLGLAWSYVVYYSPSEVRVVAEGFDFANGINISPDGKYVYIAELLAHKIHVYEKHANWTLTPLKSLDFNTLVDNISVDPETGDLWVGCHPNGMKIFFYDSENPPASEVLRIQNILTEEPKVTQVYAENGTVLQGSTVASVYKGKLLIGTVFHKALYCEL fold1_WT_idx002967 test +dopamine OC1OC[C@H](O)[C@H](O)[C@H]1O MSDQVSLGVVGIGKIARDQHLPAIDAEPGFKLTACASRHAEVTGVRNYRDLRALLAAERELDAVSLCAPPQVRYAQARAALEAGKHVMLEKPPGATLGEVAVLEALARERGLTLFATWHSRCASAVEPAREWLATRAIRAVQVRWKEDVRRWHPGQQWIWEPGGLGVFDPGIGALSIVTRILPRELVLREATLIVPSDVQTPIAAELDCADTDGVPVRAEFDWRHGPVEQWEIAVDTADGVLAISRGGAQLSIAGEPVELGPEREYPALYAHFHALIARGESDVDVRPLRLVADAFLFGRRVQTDAFGR fold1_MD_idx002973 test +menadione CC(=O)SCC[N+](C)(C)C MRPPQCLLHTPSLASPLLLLLLWLLGGGVGAEGREDAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPGGTGGNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLSDTPEALINAGDFHGLQVLVGVVKDEGSYFLVYGAPGFSKDNESLISRAEFLAGVRVGVPQVSDLAAEAVVLHYTDWLHPEDPARLREALSDVVGDHNVVCPVAQLAGRLAAQGARVYAYVFEHRASTLSWPLWMGVPHGYEIEFIFGIPLDPSRNYTAEEKIFAQRLMRYWANFARTGDPNEPRDPKAPQWPPYTAGAQQYVSLDLRPLEVRRGLRAQACAFWNRFLPKLLSATDTLDEAERQWKAEFHRWSSYMVHWKNQFDHYSKQDRCSDL fold1_WT_idx002976 test +2-methyl-5-hydroxy-1,4-naphthoquinone CCCC(=O)CC(O)=N[C@H]1CCOC1=O MTVKKLYFVPAGRCMLDHSSVNSTLTPGELLDLPVWCYLLETEEGPILVDTGMPESAVNNEGLFNGTFVEGQVLPKMTEEDRIVNILKRVGYEPEDLLYIISSHLHFDHAGGNGAFINTPIIVQRAEYEAAQHSEEYLKECILPNLNYKIIEGDYEVVPGVQLLHTPGHTPGHQSLLIETEKSGPVLLTIDASYTKENFENEVPFAGFDSELALSSIKRLKEVVMKEKPIVFFGHDIEQERGCKVFPEYI fold1_WT_idx002990 test +br- CC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1 MTVTDIILIHGALNRGACYDAVVPLLEARGYRVHAPDLTGHTPGDGGHLSVVDMEHYTRPVADILARAEGQSILLGHSLGGASISWLAQHHPDKVAGLIYLTAVLTAPGITPETFVLPGEPNRGTPHALDLIQPVDEGRGLQADFSRLERLREVFMGDYPGEGMPPAEQFIQTQSTVPFGTPNPMEGRALEIPRLYIEALDDVVIPIAVQRQMQKEFPGPVAVVSLPASHAPYYSMPERLAEAIADFADAPAEYRQTATKAGPDRPAGADGGRADRADLP fold1_WT_idx002996 test +mn2+ CC(=O)Oc1ccc([N+](=O)[O-])cc1 MTVTDIILIHGALNRGACYDAVVPLLEARGYRVHAPDLTGHTPGDGGHLSVVDMEHYTRPVADILARAEGQSILLGHSLGGASISWLAQHHPDKVAGLIYLTAVLTAPGITPETFVLPGEPNRGTPHALDLIQPVDEGRGLQADFSRLERLREVFMGDYPGEGMPPAEQFIQTQSTVPFGTPNPMEGRALEIPRLYIEALDDVVIPIAVQRQMQKEFPGPVAVVSLPASHAPYYSMPERLAEAIADFADAPAEYRQTATKAGPDRPAGADGGRADRADLP fold1_WT_idx002998 test +h2o2 CCCCC/C=C\C/C=C\CCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MIRRCFQVAARLGHHRGLLEAPRILPRLNPASAFGSSTDSMFSRFLPEKTDLKDYALPNASWCSDMLSLYQEFLEKTKSSGWIKLPSFKSNRDHIRGLKLPSGLAVSSDKGDCRIFTRCIQVEGQGFEYVIFFQPTQKKSVCLFQPGSYLEGPPGFAHGGSLAAMMDETFSKTAFLAGEGLFTLSLNIRFKNLIPVDSLVVMDVELDKIEDQKLYMSCIAHSRDQQTVYAKSSGVFLQLQLEEESPQ fold1_WT_idx003007 test +reactive black 5 CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MIRRCFQVAARLGHHRGLLEAPRILPRLNPASAFGSSTDSMFSRFLPEKTDLKDYALPNASWCSDMLSLYQEFLEKTKSSGWIKLPSFKSNRDHIRGLKLPSGLAVSSDKGDCRIFTRCIQVEGQGFEYVIFFQPTQKKSVCLFQPGSYLEGPPGFAHGGSLAAMMDETFSKTAFLAGEGLFTLSLNIRFKNLIPVDSLVVMDVELDKIEDQKLYMSCIAHSRDQQTVYAKSSGVFLQLQLEEESPQ fold1_WT_idx003008 test +reactive black 5 N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MNPLEFHRDNFPGNGKIEVIPKVPVNRETLSLAYTPGVAEPSKAIANGADPDEYTVIPNTVAVVTDGSAILGLGDIGPVAGMPVMEGKAVLFKALAGVDAFPILINTKDVDEIVRTVELISPGFGGINLEDISAPRCFEIEERLRERLDIPVFHDDQHGTAVVTLAGLINALKLVGKKFSEIKVAISGAGAAGIAIAKILHSVGVKEIVTVDRKGIIHEGREDLNPYRREVAEYNVHGIEGGLKEAMEGADVFIGVSAGGIVTPDMVRAMADDAIVFAMANPIPEIMPEEAKRAGARIVATGRSDFPNQINNVLGFPGIFRGALDVKAEDITPSMKLAAAEAIASVVSDDELGEDYIIPSPLHPDVFPKEARAVAEVAMKEGVAGRKVSGEWVEEHTRRLREFYSAFIEPLNEKRKTFSGRGSSP fold1_MD_idx003008 test +h2o2 N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSNKIKVEKPLVILHGDEMAQIAFERLLEQFVTSRLDINLLEVDLSAEKRFTTNGQVVLDAIDALIEHGVGIKNAGMTVNRSQLDELLAKYPDVKESELDKLATKSPNGAIRKGIGGNITREDIEFQNLTSVRPDWIDRDIEVDTMDSGGLDFSYSELSNATGVAKVMFVGSSGDPVELHRRTLKKGDPWMLANNSLEEVEAWAHRFFQRALDEKRDIYLGLKDTVVPGYDGVMRAAIEAIYERDYKEKVAAAGLKYHYELIDAQAARIVSNPPERALWGVPDNVSGMKLYKLVQQLKHYGLPERKANVSISRMSAGGGDQYGSYNTPAPEDGIIKVVVDGVEKHARMVKANDPILFMSNDRDAIKDWVKQVFKDASINKKEVYFGLKREFVNYDEVYSSIILEIRKELAALDTPPPSFMIMRPSRQLSKMICDPPRWGLYPAQNLDGDIFSDISAALGGSLATASSVIKSKDGTLLYEAPHGTAHRHYLRYLETDGKEAHFNSSALIFAVANALEEMARREENEALADYAQRLKAALIDTVAQGTITGDLKGKTLDPESENVVDMYGFLDAIEANLNAS fold1_MD_idx003023 test +h2o2 CCC(O)C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MTSMTQSLREVIKAMTKARNFERVLGKITLVSAAPGKVICEMKVEEEHTNAIGTLHGGLTATLVDNISTMALLCTERGAPGVSVDMNITYMSPAKLGEDIVITAHVLKQGKTLAFTSVDLTNKATGKLIAQGRHTKHLGN fold1_WT_idx003023 test +n-acetyl-l-tryptophanamide CCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MHRTSNGSHATGGNLPDVASHYPVAYEQTLDGTVGFVIDEMTPERATASVEVTDTLRQRWGLVHGGAYCALAEMLATEATVAVVHEKGMMAVGQSNHTSFFRPVKEGHVRAEAVRIHAGSTTWFWDVSLRDDAGRLCAVSSMSIAVRPRRD fold1_WT_idx003029 test +h2o2 N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAQKSTIIYTKTDEAPALATSSLLPIVQAYVKNAGITMETRDISLAARIIAQFPERLTGDQKISDALSELGEMVLTPEANIIKLPNISASVPQIKATVAELQAKGYDLPDYPEDPSNDEEKAIKAKFDIAKGSAVNPVLREGNSDRRAPKAVKNYAKNHPHSMGEWKSDSKSHVSSMTSGDFYGSERSVEIEEATNYRIFFTDDAGNKTLLKDKAPLQIGEIIDAAVMNKKALQAFLAEQIEDAKAKDVLFSVHLKATMMKVSDPVIFGHVVKVFFKEIFDKYGDLLSELGVDPNQGLGDLYTKIQNLPEDKQAEIKADIEAVYARRPALAMVNSDKGITNLHVPSDVIVDASMPAAIRSSGGMWGPDGKLKDMKAIIPDRSYSGVYQETIEFCQKHGAFDPSKMGSVSNVGLMAQKAEEYGSHDKTFEMTGTGKVQVIDDNNNVLIEQPVEEGDIFRMCQVKDAPVQDWIKLAVNRAKATGDPAVFWLDEKRAHDSQLINKVNKYLKDYDTDGLELLIKAPVEATRFSLERIREGKDTISVTGNVLRDYLTDLFPILEVGTSAKMLSIVPLMSGGGLFETGAGGSAPKLVQQFVSEGHLDWDSLGEFLALAVSLEHLGSTFDNPKALVLAETLDKATELVLENGRSPSRKVNEIDNRGSHFYLAMYWAQALADQEKDSELKAIFEPVAKALMENEERIANELLEAQGKAMDIKGYYAPDEELKSQAMRPSATLNGIIDSI fold1_MD_idx003032 test +h2o2 O=C(O)CC(C(=O)O)C(O)C(=O)O MAGYLRVVRSLCRASGSRPAWAPAALTAPTSQEQPRRHYADKRIKVAKPVVEMDGDEMTRIIWQFIKEKLILPHVDIQLKYFDLGLPNRDQTDDQVTIDSALATQKYSVAVKCATITPDEARVEEFKLKKMWKSPNGTIRNILGGTVFREPIICKNIPRLVPGWTKPITIGRHAHGDQYKATDFVADRAGTFKMVFTPKDGSGVKEWEVYNFPAGGVGMGMYNTDESISGFAHSCFQYAIQKKWPLYMSTKNTILKAYDGRFKDIFQEIFDKHYKTDFDKNKIWYEHRLIDDMVAQVLKSSGGFVWACKNYDGDVQSDILAQGFGSLGLMTSVLVCPDGKTIEAEAAHGTVTRHYREHQKGRPTSTNPIASIFAWTRGLEHRGKLDGNQDLIRFAQMLEKVCVETVESGAMTQDLAGCIHGLSNVKLNEHFLNTTDFLDTIKSNLDRALGRQ fold1_MD_idx003040 test +h2o2 C[C@@H](O)C(=O)SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O MVLGRGSLCLRSLSALGATCARRGLGQALLGLSLCHSDFRKNLTVQQDIMKVELLPALTDNYMYLIIDEDTQEAAIVDPVQPQKVIEAAKKHHVKLTTVLTTHHHWDHAGGNEKLVKLEPGLKVYGGDDRIGALTHKVTHLSTLQVGSLSVKCLSTPCHTSGHICYFVSKPGSSEPSAVFTGDTLFVAGCGKFYEGTADEMYKALLEVLGRLPPDTKVYCGHEYTVNNLKFARHVEPGNAAIQEKLAWAKEKYAIGEPTVPSTLAEEFTYNPFMRVKEKTVQQHAGETDPVTTMRAIRREKDQFKVPRD fold1_WT_idx003043 test +h2o2 O=C(O)CC(C(=O)O)C(O)C(=O)O MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGRHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYLGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL fold1_MD_idx003047 test +h2o2 N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MQIGLVGLGRMGLNLALNMLDHGHEVIGYEIDRATVDKAAAQGVKGTCSLEEMVGKLVAPRLVWLMIPAGKAVDEVIEQLVPSLAPGDIIVDGGNSHYRDTLRRYKFLKARGIRFADSGTSGGVEGARHGACCMVGAEDEVFAYLEPLFKDITVPGGYLHTGPPGSGHYVKMVHNGIEYGMMQAIGEGMEVLASAPFKLDLKEVARVWRHGSVIRGWLMDLMENALAKDNTLDGIKDIAYSSGEGLWTVEEALRLKVPAPVITAALVMRYRSEQEESFATKVVAALRHEFGGHDVARK fold1_MD_idx003058 test +h2o2 O=P(O)(O)OC(CO)CO MRKITQAISAVCLLFALNSSAVALASSPSPLNPGTNVARLAEQAPIHWVSVAQIENSLAGRPPMAVGFDIDDTVLFSSPGFWRGKKTFSPESEDYLKNPVFWEKMNNGWDEFSIPKEVARQLIDMHVRRGDAIFFVTGRSPTKTETVSKTLADNFHIPATNMNPVIFAGDKPGQNTKSQWLQDKNIRIFYGDSDNDITAARDVGARGIRILRASNSTYKPLPQAGAFGEEVIVNSEY fold1_WT_idx003067 test +h2o2 OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MYKDLEGKVVVITGSSTGLGKSMAIRFATEKAKVVVNYRSKEDEANSVLEEIKKVGGEAIAVKGDVTVESDIINLVQSAIKEFGKLDVMINNAGLENPVPSHEMSLSDWNKVIDTNLTGAFLGSREAIKYFVENDIKGTVINMSSVHEKIPWPLFVHYAASKGGMRLMTKTLALEYAPKGIRVNNIGPGAINTPINAEKFADPEQRADVESMIPMGYIGEPEEIAAVAAWLASSEASYVTGITLFADGGMTLYPSFQAGRG fold1_MD_idx003077 test +h2o2 OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MYKDLEGKVVVITGSSTGLGKSMAIRFATEKAKVVVNYRSKEDEANSVLEEIKKVGGEAIAVKGDVTVESDIINLVQSAIKEFGKLDVMINNAGLENPVPSHEMSLSDWNKVIDTNLTGAFLGSREAIKYFVENDIRGTVINMSSVHEKIPWPLFVHYAASKGGMRLMTKTLALEYAPKGIRVNNIGPGAINTPINAEKFADPEQRADVESMIPMGYIGEPEEIAAVAAWLASSEASYVTGITLFADGGMTLYPSFQAGRG fold1_MD_idx003078 test +h2o2 Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MGVVEGLLALALVLSACVMCNGGSSSPFIRKVEKTVDMPLDSDVFAVPPGYNAPQQVHITQGDLVGKAVIVSWVTVDEPGSSEVHYWSENSDKKKIAEGKLVTYRFFNYSSGFIHHTTIRNLEYKTKYYYEVGLGNTTRQFWFVTPPEIGPDVPYTFGLIGDLGQSFDSNKTLSHYELNPRKGQTVLFVGDLSYADNYPNHDNIRWDSWGRFTERSVAYQPWIWTAGNHENHFAPEIGETVPFKPYTHRYHVPYKASQSTSPFWYSIKRASAHIIVLASYSAYGKYTPQYKWLEKELPKVNRTETPWLIVLMHSPWYNSYNYHYMEGETMRVMYEPWFVQYKVDVVFAGHVHAYERSERVSNVAYNIVNGLCAPVNDKSAPVYITIGDGGTLEGLATNMTEPQPKYSAFREASFGHAIFDITNRTHAHYSWHRNQDGVAVEADSLWSFNRYWHPVDDSTAHVSH fold1_WT_idx003081 test +h2o2 OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MYKDLEGKVVVITGSSTGLGKSMAIRFATEKAKVVVNYRSKEDEANSVLEEIKKVGGEAIAVKGDVTVESDVINLVQSAIKEFGKLDVMINNAGLENPVPSHEMSLSDWNKVIDTNLTGAFLGSREAIKYFVENDIKGTVINMSSVHEKIPWPLFVHYAASKGGMKLMTKTLALEYAPKGIRVNNIGPGAINTPINAEKFADPEQRADVESMIPMGYIGEPEEIAAVAAWLASSEASYVTGITLFADGGMTLYPSFQAGRG fold1_MD_idx003081 test +h2o2 OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MYKDLEGKVVVITGSSTGLGKSMAIRFATEKAKVVVNYRSKEDEANSVLEEIKKVGGEAIAVKGDVTVESDVINLVQSAIKEFGKLDVMINNAGLENPVPSHEMSLSDWNKVIDTNLTGAFLGSREAIKYFVENDIRGTVINMSSVHEKIPWPLFVHYAASKGGMRLMTKTLALEYAPKGIRVNNIGPGAINTPINAEKFADPEQRADVESMIPMGYIGEPEEIAAVAAWLASSEASYVTGITLFADGGMTLYPSFQAGRG fold1_MD_idx003084 test +h2o2 N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAEQVALSRTQVCGILREELFQGDAFHQSDTHIFIIMGASGDLAKKKIYPTIWWLFRDGLLPENTFIVGYARSRLTVADIRKQSEPFFKATPEEKLKLEDFFARNSYVAGQYDDAASYQRLNSHMNALHLGSQANRLFYLALPPTVYEAVTKNIHESCMSQISWNRIIVEKPFGRDLQSSDRLSNHISSLFREDQIYRIDHYLGKEMVQNLMVLRFANRIFGPIWNRDNIACVILTFKEPFGTEGRGGYFDEFGIIRDVMQNHLLQMLCLVAMEKPASTNSDDVRDEKVKVLKCISEVQANNVVLGQYVGNPDGEGEATKGYLDDPTVPRGSTTATFAAVVLYVENERWDGVPFILRCGKALNERKAEVRLQFHDVAGDIFHQQCKRNELVIRVQPNEAVYTKMMTKKPGMFFNPEESELDLTYGNRYKNVKLPDAYERLILDVFCGSQMHFVRSDELREAWRIFTPLLHQIELEKPKPIPYIYGSRGPTEADELMKRVGFQYEGTYKWVNPHKL fold1_MD_idx003085 test +h2o2 [Mg+2] METSMACCSRSIVLPRVSPQHSSALVPSSINLKSLKSSSLFGESLRMTTKSSVRVNKAKNSSLVTKCELGDSLEEFLAKATTDKGLIRLMMCMGEALRTIGFKVRTASCGGTQCVNTFGDEQLAIDVLADKLLFEALNYSHFCKYACSEELPELQDMGGPVDGGFSVAFDPLDGSSIVDTNFSVGTIFGVWPGDKLTGVTGRDQVAAAMGIYGPRTTYVLALKDYPGTHEFLLLDEGKWQHVKETTEINEGKLFCPGNLRATSDNADYAKLIQYYIKEKYTLRYTGGMVPDVNQIIVKEKGIFTNVISPTAKAKLRLLFEVAPLGFLIEKAGGHSSEGTKSVLDIEVKNLDDRTQVAYGSLNEIIRFEKTLYGSSRLEEPVPVGAAA fold1_WT_idx003089 test +h2o2 N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSGSENRCRFQKEVDKFFDTLRERTLRDHPQELCEYLMENAKKVAAELRGEVCERIPDAVSPELRSRALTIVVLGASGDLAKAKTFPALFQLYCNGMLPRDVNILGYARSTMEDVEKWKKDTLAGFFTRLDERGCHVGNFLRRISYMTGSYDRDEDFARLNERILRMEEAFQGPEKGGNRLFYLALPPSVFVGVCRGLSKGAMQKPELGWVRLIVEKPFGRDTETSEQLSNQLKPLFNERQVFRIDHYLGKEMVQNIIVTRFANRVFSALWNSNSIACVQITFKEKIGTAGRGGYFDSIGIIRDVIQNHLTQILSLLTMEKPRSLSAEDIRDEKVQVLRQVVPANPAECVLGQYTASADGSTPGYLDDPSVPKGSHCPTFAVLRLHVNNDRWHGVPFIIRAGKALEERLLDIRIQFKDEIRPFGESTQRNELVIRAQPSEAMYLKLTAKTPGLLNDTHQTELDLTYERRYDVTLPDAYESLIHEALLGNSTNFVRVDELDAAWRIYTPLLHAIDRGEVKVLPYAAGSCGPEEAQEFIRISGYKTTNGNAYKCSNA fold1_MD_idx003093 test +h2o2 O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MSGSENRCRFQKEVDKFFDTLRERTLRDHPQELCEYLMENAKKVAAELRGEVCERIPDAVSPELRSRALTIVVLGASGDLAKKATFPALFQLYCNGMLPRDVNILGYARSTMEDVEKWKKDTLAGFFTRLDERGCHVGNFLRRISYMTGSYDRDEDFARLNERILRMEEAFQGPEKGGNRLFYLALPPSVFVGVCRGLSKGAMQKPELGWVRLIVEKPFGRDTETSEQLSNQLKPLFNERQVFRIDHYLGKEMVQNIIVTRFANRVFSALWNSNSIACVQITFKEKIGTAGRGGYFDSIGIIRDVIQNHLTQILSLLTMEKPRSLSAEDIRDEKVQVLRQVVPANPAECVLGQYTASADGSTPGYLDDPSVPKGSHCPTFAVLRLHVNNDRWHGVPFIIRAGKALEERLLDIRIQFKDEIRPFGESTQRNELVIRAQPSEAMYLKLTAKTPGLLNDTHQTELDLTYERRYDVTLPDAYESLIHEALLGNSTNFVRVDELDAAWRIYTPLLHAIDRGEVKVLPYAAGSCGPEEAQEFIRISGYKTTNGNAYKCSNA fold1_MD_idx003094 test +h2o2 O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MAEQVALSRTQVCGILREELFQGDAFHQSDTHIFIIMGASGDLAKKKIYPTIWWLFRDGLLPENTFIVGYARSRLTVADIRKQSEPFFKATPEEKLKLEDFFARNSYVAGQYDDAASYQRLNSHMNALHLGSQANRLFYLALPPTVYEAVTKNIHESCMSQIGWNRIIVEKPFGRDLQSSDRLSNHISSLFREDQIYRIDHYLGKEMVQNLMVLRFANRIFGPIWNRDNIACVILTFKEPFGTEGRGGYFDEFGIIRDVMQNHLLQMLCLVAMEKPASTNSDDVRDEKVKVLKCISEVQANNVVLGQYVGNPDGEGEATKGYLDDPTVPRGSTTATFAAVVLYVENERWDGVPFILRCGKALNERKAEVRLQFHDVAGDIFHQQCKRNELVIGVQPNEAVYTKMMTKKPGMFFNPEESELDLTYGNRYKNVKLPDAYERLILDVFCGSQMHFVRSDELREAWRIFTPLLHQIELEKPKPIPYIYGSRGPTEADELMKRVGFQYEGTYKWVNPHKL fold1_MD_idx003096 test +h2o2 C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 MSIIVISGCATGIGAATRKVLEAAGHQIVGIDIRDAEVIADLSTAEGRKQAIADVLAKCSKGMDGLVLCAGLGPQTKVLGNVVSVNYFGATELMDAFLPALKKGHQPAAVVISAVASAHLAFDKNPLALALEAGEEAKARAIVEHAGEQGGNLAYAGSKNALTVAVRKRAAAWGEAGVRLNTIAPGATETPLLQAGLQDPRYGESIAKFVPPMGRRAEPSEMASVIAFLMSPAASYVHGAQIVIDGGIDAVMRPTQF fold1_MD_idx003101 test +h2o2 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O MRILLSNDDGVHAPGIQTLAKALREFADVQVVAPDRNRSGASNSLTLESSLRTFTFENGDIAVQMGTPTDCVYLGVNALMRPRPDIVVSGINAGPNLGDDVIYSGTVAAAMEGRHLGFPALAVSLDGHKHYDTAAAVTCSILRALCKEPLRTGRILNINVPDLPLDQIKGIRVTRCGTRHPADQVIPQQDPRGNTLYWIGPPGGKCDAGPGTDFAAVDEGYVSITPLHVDLTAHSAQDVVSDWLNSVGVGTQW fold1_WT_idx003105 test +h2o2 OCC(O)CO MTKIITSPSKFIQGPDELSRLSAYTERLGKKAFIIADDFVTGLVGKTVEESYAGKETGYQMALFGGECSKPEIERLCEMSKSEEADVVVGIGGGKTLDTAKAVGYYNNIPVIVAPTIASTDAPTSALSVIYKENGEFEEYLMLPLNPTFVIMDTKVIASAPARLLVSGMGDALATYFEARATKRANKTTMAGGRVTEAAIALAKLCYDTQILEGLKAKLAAEKHLVTEAVEKIIEANTYLSGIGSESGGLAAAHAIHNGLTVLEETHHMYHGEKVAFGTLAQLILEDAPKAEIEEVVSFCLSVGLPVTLGDLGVKELNEEKLRKVAELSCAEGETIYNMPFEVTPDLVYAAIVTADSVGRYYKEKWA fold1_MD_idx003121 test +h2o2 C[C@@H](O)CO MTKIITSPSKFIQGPDELSRLSAYTERLGKKAFIIADDFVTGLVGKTVEESYAGKETGYQMALFGGECSKPEIERLCEMSKSEEADVVVGIGGGKTLDTAKAVGYYNNIPVIVAPTIASTNAPTSALSVIYKENGEFEEYLMLPLNPTFVIMDTKVIASAPARLLVSGMGDALATYFEARATKRANKTTMAGGRVTEAAIALAKLCYDTQILEGLKAKLAAEKHLVTEAVEKIIEANTYLSGIGFESGGLAAAHAIHNGLTVLEETHHMYHGEKVAFGTLAQLILEDAPKAEIEEVVSFCLSVGLPVTLGDLGVKELNEEKLRKVAELSCAEGETIYNMPFEVTPDLVYAAIVTADSVGRYYKEKWA fold1_MD_idx003123 test +h2o2 O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O MAAPPQPVTHLIFDMDGLLLDTERLYSVVFQEICNRYDKKYSWDVKSLVMGKKALEAAQIIIDVLQLPMSKEELVEESQTKLKEVFPTAALMPGAEKLIIHLRKHGIPFALATSSGSASFDMKTSRHKEFFSLFSHIVLGDDPEVQHGKPDPDIFLACAKRFSPPPAMEKCLVFEDAPNGVEAALAAGMQVVMVPDGNLSRDLTTKATLVLNSLQDFQPELFGLPSYE fold1_WT_idx003125 test +h2o2 Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O MDGNAPEPRYWEKMRLVAEVLKAVEGPIYIATHVDPDGDAIGSSLGLYRALKALGKEAYWVADPPRFLRFLPKEEEYSDPVEKLPPGATLVALDSAEPSRVVGVPVEGFVINIDHHGTNPRFGHLHVVDPSKAATAQMVKDLIDLLGVEWTAEIATPVLTGILTDTGNFRFANTTPEVLRVAAELLGYGVKLAELTDRLQFRPPSYFRLMGQVLSTVAFHFGGLLVTAHLPEDAGAEEDSDDFVGLIRYVEGSVVSVFLRKREEGVKVSIRSRGGVSAQNIALKLGGGGHVPAAGATLKGLDLDQAYERVLEAVREELTRAGYL fold1_WT_idx003138 test +h2o2 [Zn+2] MKKKVLALAAAITVVAPLQSVAFAHENDGGSKIKIVHRWSAEDKHKEGVNSHLWIVNRAIDIMSRNTTLVKQDRVAQLNEWRTELENGIYAADYENPYYDNSTFASHFYDPDNGKTYIPFAKQAKETGAKYFKLAGESYKNKDMKQAFFYLGLSLHYLGDVNQPMHAANFTNLSYPQGFHSKYENFVDTIKDNYKVTDGNGYWNWKGTNPEEWIHGAAVVAKQDYSGIVNDNTKDWFVKAAVSQEYADKWRAEVTPMTGKRLMDAQRVTAGYIQLWFDTYGDR fold1_WT_idx003140 test +h2o2 OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO MKLNKQNLTQLAPEVKLPAYTLADTRQGIAHIGVGGFHRAHQAYYTDALMNTGEGLDWSICGVGLRSEDRKARDDLAGQDYLFTLYELGDTDDTEVRVIGSISDMLLAEDSAQALIDKLASPEIRIVSLTITEGGYCIDDSNGEFMAHLPQIQHDLAHPSSPKTVFGFICAALTQRRAAGIPAFTVMSCDNLPHNGAVTRKALLAFAALHNAELHDWIKAHVSFPNAMVDRITPMTSTAHRLQLHDEHGIDDAWPVVCEPFVQWVLEDKFVNGRPAWEKVGVQFTDDVTPYEEMKIGLLNGSHLALTYLGFLKGYRFVHETMNDPLFVAYMRAYMDLDVTPNLAPVPGIDLTDYKQTLVDRFSNQAIADQLERVCSDGSSAFPKFTVPTINRLIADGRETERAALVVAAWALYLKGVDENGVSYTIPDPRAEFCQGLVSDDALISQRLLAVEEIFGTAIPNSPEFVAAFERCYGSLRDNGVTTTLKHLLKKPV fold1_MD_idx003141 test +h2o2 N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](OP(=O)(O)OP(=O)(O)O)[C@H]3O)c2[nH]1 MTAQRSTTNPVLEPLVAVHREIYPKADLSILQRAYEVADQRHASQLRQSGDPYITHPLAVANILAELGMDTTTLVAALLHDTVEDTGYTLEALTEEFGEEVGHLVDGVTKLDRVVLGSAAEGETIRKMITAMARDPRVLVIKVADRLHNMRTMRFLPPEKQARKARETLEVIAPLAHRLGMASVKWELEDLSFAILHPKKYEEIVRLVAGRAPSRDTYLAKVRAEIVNTLTASKIKATVEGRPKHYWSIYQKMIVKGRDFDDIHDLVGVRILCDEIRDCYAAVGVVHSLWQPMAGRFKDYIAQPRYGVYQSLHTTVVGPEGKPLEVQIRTRDMHRTAEYGIAAHWRYKEAKGRNGVLHPHAAAEIDDMAWMRQLLDWQREAADPGEFLESLRYDLAVQEIFVFTPKGDVITLPTGSTPVDFAYAVHTEVGHRCIGARVNGRLVALERKLENGEVVEVFTSKAPNAGPSRDWQQFVVSPRAKTKIRQWFAKERREEALETGKDAMAREVRRGGLPLQRLVNGESMAAVARELHYADVSALYTAIGEGHVSAKHVVQRLLAELGGIDQAEEELAERSTPATMPRRPRSTDDVGVSVPGAPGVLTKLAKCCTPVPGDVIMGFVTRGGGVSVHRTDCTNAASLQQQAERIIEVLWAPSPSSVFLVAIQVEALDRHRLLSDVTRALADEKVNILSASVTTSGDRVAISRFTFEMGDPKHLGHLLNAVRNVEGVYDVYRVTSAA fold1_WT_idx003150 test +h2o2 OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO MKLNKQNLTQLAPEVKLPAYTLADTRQGIAHIGVGGFHRAHQAYYTDALMNTGEGLDWSICGVGLRSEDRKARDDLAGQDYLFTLYELGDTDDTEVRVIGSISDMLLAEDSAQALIDKLASPEIRIVSLTITEGGYCIDDSNGEFMAHLPQIQHDLAHPSSPKTVFGFICAALTQRRAAGIPAFTVMSCDNLPHNGAVTRKALLAFAALHNAELHDWIKAHVSFPNAMVDRITPMTSTAHRLQLHDEHGIDDAWPVVCEPFVQWVLEDKFVNGRPAWEKVGVQFTDDVTPYEEMKIGLLDGSHLALTYLGFLKGYRFVHETMNDPLFVAYMRAYMDLDVTPNLAPVPGIDLTDYKQTLVDRFSNQAIADQLERVCSDGSSKFPKFTVPTINRLIADGRETERAALVVAAWALYLKGVDENGVSYTIPDPRAEFCQGLVSDDALISQRLLAVEEIFGTAIPNSPEFVAAFERCYGSLRDNGVTTTLKHLLKKPV fold1_MD_idx003154 test +h2o2 OC[C@@H](O)C(O)[C@H](O)CO MKLNKQNLTQLAPEVKLPAYTLADTRQGIAHIGVGGFHRAHQAYYTDALMNTGEGLDWSICGVGLRSEDRKARDDLAGQDYLFTLYELGDTDDTEVRVIGSISDMLLAEDSAQALIDKLASPEIRIVSLTITEGGYCIDDSNGEFMAHLPQIQHDLAHPSSPKTVFGFICAALTQRRAAGIPAFTVMSCDNLPHNGAVTRKALLAFAALHNAELHDWIKAHVSFPNAMVDRITPMTSTAHRLQLHDEHGIDDAWPVVCEPFVQWVLEDKFVNGRPAWEKVGVQFTDDVTPYEEMKIGLLNGSHLALTYLGFLKGYRFVHETMNDPLFVAYMRAYMDLDVTPNLAPVPGIDLTDYKQTLVDRFSNQAIADQLEAVCSDGSSKFPKFTVPTINRLIADGRETERAALVVAAWALYLKGVDENGVSYTIPDPRAEFCQGLVSDDALISQRLLAVEEIFGTAIPNSPEFVAAFERCYGSLRDNGVTTTLKHLLKKPV fold1_MD_idx003160 test +h2o2 N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MKLNKQNLTQLAPEVKLPAYTLADTRQGIAHIGVGGFHRAHQAYYTDALMNTGEGLDWSICGVGLRSEDRKARDDLAGQDYLFTLYELGDTDDTEVRVIGSISDMLLAEDSAQALIDKLASPEIRIVSLTITEGGYCIDDSNGEFMAHLPQIQHDLAHPSSPKTVFGFICAALTQRRAAGIPAFTVMSCDALPHNGAVTRKALLAFAALHNAELHDWIKAHVSFPNAMVDRITPMTSTAHRLQLHDEHGIDDAWPVVCEPFVQWVLEDKFVNGRPAWEKVGVQFTDDVTPYEEMKIGLLAGSHLALTYLGFLKGYRFVHETMNDPLFVAYMRAYMDLDVTPNLAPVPGIDLTDYKQTLVDRFSNQAIADQLERVCSDGSSKFPKFTVPTINRLIADGRETERAALVVAAWALYLKGVDENGVSYTIPDPRAEFCQGLVSDDALISQRLLAVEEIFGTAIPNSPEFVAAFERCYGSLRDNGVTTTLKHLLKKPV fold1_MD_idx003165 test +h2o2 CC(O)=N[C@@H]1[C@@H](O)C[C@](Oc2ccc3c(C)cc(=O)oc3c2)(C(=O)O)O[C@H]1C(O)[C@H](O)CO MLPSTVQTLTLLLTSGGVLLSLYVSASLSYLLYSDVLLKFSSTKTTAPTMSLECTNASNAQTVNHSATKEMTFPPPEPEWTYPRLSCQGSTFQKALLISPHRFGEIKGNSAPLIIREPFVACGPKECRHFALTHYAAQPGGYYNGTRKDRNKLRHLVSVKLGKIPTVENSIFHMAAWSGSACHDGREWTYIGVDGPDNDALVKIKYGEAYTDTYHSYAHNILRTQESACNCIGGDCYLMITDGSASGISKCRFLKIREGRIIKEILPTGRVEHTEECTCGFASNKTIECACRDNSYTAKRPFVKLNVETDTAEIRLMCTKTYLDTPRPDDGSIAGPCESNGDKWLGGIKGGFVHQRMASKIGRWYSRTMSKTNRMGMELYVKYDGDPWTDSDALTLSGVMVSIEEPGWYSFGFEIKDKKCDVPCIGIEMVHDGGKDTWHSAATAIYCLMGSGQLLWDTVTGVDMAL fold1_WT_idx003176 test +h2o2 CC(O)=N[C@@H]1[C@@H](O)C[C@](Oc2ccc3c(C)cc(=O)oc3c2)(C(=O)O)O[C@H]1C(O)[C@H](O)CO MNPNQKIITIGSICMVVGIISLILQIGNIISIWISHSIQTGSQNHTGICNQSIITYKNSTWVNQTYVNISNTNVVAGKGTTSVILAGNSSLCPIRGWAIYSKDNGIRIGSKGDVFVIREPFISCSHLECRTFFLTQGALLNDKHSNGTVKDRSPYRALMSCPVGEAPSPYNSRFESVAWSACACHDGMGWLTIGISGPDDEAVAVLKYNGIITETIKSWRKKILRTQESECVCVNGSCFTIMTDGPSDGPASYKIFKIEKGKVTKSIELDAPNSHYEECSCYPDTGKVMCVCRDNWHGSNRPWVSFDQNLDYQIGYICSGVFGDNPRPKDGKGSCGPVYVDGANGVKGFSYRYGNGVWIGRTKSDSSRQGFEMIWDPNGWTETDSNFFVKQDIVAMTDWSGYSGSFVQHPELTGLDCMRPCFWVELIRGRPKEKTIWTSGSSISFCGVNSDTVDWSWPDGAELPFTIDK fold1_WT_idx003178 test +h2o2 CC(C)[C@H](C(=O)O)[C@@H](O)C(=O)O MKKRIALLPGDGIGPEVLESATDVLKSVAERFNHEFEFEYGLIGGAAIDEHHNPLPEETVAACKNADAILLGAVGGPKWDQNPSELRPEKGLLSIRKQLDLFANLRPVKVFESLSDASPLKKEYIDNVDFVIVRELTGGLYFGQPSKRYVNTEGEQEAVDTLFYKRTEIERVIREGFKMAAARKGKVTSVDKANVLESSRLWREVAEDVAQEFPDVKLEHMLVDNAAMQLIYAPNQFDVVVTENMFGDILSDWASMLTGSLGMLPSASLSSSGLHLFEPVHGSAPDIAGKGMANPFAAILSAAMLLRTSFGLEEEAKAVEDAVNKVLASGKRTRDLARSEEFSSTQAITEEVKAAIMSENTISNV fold1_MD_idx003179 test +h2o2 CC(O)=N[C@@H]1[C@@H](O)C[C@](Oc2ccc3c(C)cc(=O)oc3c2)(C(=O)O)O[C@H]1C(O)[C@H](O)CO MNPNQKIITIGSICMVVGIISLILQIGNIVSIWISHSIQTGNQNHTGTCDQSIITYKNSTWVNQTYVNISNTNVVAGKDTTSVILAGNSSLCPIRGWAIYSKDNGVRIGSKGDVFVIREPFISCSHLECKTFFLTQGALLNDKHSNGTVKDRSPYRALMSCPVGEAPSPYNSRFESVAWSASACHDGMGWLTIGISGPDDGAVAVLKYNGIITETIKSWRKEILRTQESECVCVNGSCFTIMTDGPSGGPASYKIFKIEKGKVTKSIELDAPNSHYEECSCYPDTSKVMCVCRDNWHGSNRPWVSFDQNLDYQMGYICSGVFGDNPRPKDGKGSCGPVNVDGADGVKGFSYRYGNGGWIGRTKSNSSRKGFEMIWDPNGWTDPDSNFLVKQDIVAMTDWSGYSGSFVQHPELTGLDCMRPCFWVELIRGRPKENTIWTSGSSISFCGVNSDTVDWSWPDDAELPLNIDK fold1_WT_idx003179 test +h2o2 CC(C)[C@H](C(=O)O)[C@@H](O)C(=O)O MKKRIALLPGDGIGPEVLESATDVLKSVAERFNHEFEFEYGLIGGAAIDEHHNPLPEETVAACKNADAILLGAVGGPKWDQNPSELRPEKGLLSIRKQLDLFANLRPVKVFESLSDASPLKKEYIDNVDFVIVRELTGGLYFGQPSKRYVNTEGEQEAVDTLFYKRTEIERVIREGFKMAAARKGKVTSVDKANVLESSRLWREVAEDVAQEFPDVKLEHMLVDNAAMQLIYAPNQFDVVVTENMFGDILSDVASMLTGSLGMLPSASLSSSGLHLFEPVHGSAPDIAGKGMANPFAAILSAAMLLRTSFGLEEEAKAVEDAVNKVLASGKRTRDLARSEEFSSTQAITEEVKAAIMSENTISNV fold1_MD_idx003180 test +h2o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fold1_WT_idx003197 test +h2o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fold1_WT_idx003206 test +h2o2 N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MKVYYEEDANYDAVKDKTIAVIGYGSQGMAQSCNMKDSGLNVIVGLRPNDADWEKAKADGHTVMSVEEAAEKADIIHILIPDEVQKDVYNNQIKQHLTEGKTLSFSHGYNVHFKYIDPIKGVNVIMVAPKSPGAMVRRTYTEGFGVPGLVCVERDETGDALDIALGMAKAEGLTKAGVIKTTFKEETETDLFGEQAVLCGGVTELIKAGFDTLVEAGYSPEMAYFETCNELKLIVDLIYQKGLAGMWNDVSNTAEYGGFVTRERVINEESRKAMREILKEIQNGKFARDWALENVSGIPHLNAMRRLEDESLLETTGKKLRKMCGLQKD fold1_MD_idx003206 test +h2o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fold1_WT_idx003207 test +h2o2 O=C(CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@H](O)CO MATKIVLVGAGSAQFGYGTLGDIFQSRALYGSEIILHDINPVALAVTEKTAKDFLAKEDLPFIVSATTDRRTALRGAEFVIISIEVGDRFALWDLDWQIPQQYGIQQVYGENGGPGGLFHSLRIIPPILDICADVADICPDAWIFNYSNPMSRICTTVHRRFPELNFVGMCHEIASLERYLPEMLNTSFDNLSLRAGGLNHFSVLLDARYKDSGKDAYADVRAKAPDYFASLPGYSDILAYTRQHGKLVDTEGSTERHALGGKDSSYPWADRTLFKEILEKFHCMPITVDSHFGEYISWAGEVSDHRGILDFYTFYRNYLGGVQPKIELKLKERVVSIMEGILTDSGYEEAAVNIPNRGFIKQLPEFIAVEVPAIIDRKGVHGIQVDIPPGIGGLLSNQIAIHDLTAEAIIAGSRDLVIQALLVDSVNNQCRAIPELVDVMISRQQPWLNYLK fold1_WT_idx003213 test +h2o2 N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MATKIVLVGAGSAQFGYGTLGDIFQSRALYGSEIILHDINPVALAVTEKTAKDFLAKEDLPFIVSATTDRRTALRGAEFVIISIEVGDRFALWDLDWQIPQQYGIQQVYGENGGPGGLFHSLRIIPPILDICADVADICPDAWIFNYSNPMSRICTTVHRRFPELNFVGMCHEIASLERYLPEMLNTSFDNLSLRAGGLNHFSVLLDARYKDSGKDAYADVRAKAPDYFASLPGYSDILAYTRQHGKLVDTEGSTERHALGGKDSSYPWADRTLFKEILEKFHCMPITVDSHFGEYISWAGEVSDHRGILDFYTFYRNYLGGVQPKIELKLKERVVSIMEGILTDSGYEEAAVNIPNRGFIKQLPEFIAVEVPAIIDRKGVHGIQVDIPPGIGGLLSNQIAIHDLTAEAIIAGSRDLVIQALLVDSVNNQCRAIPELVDVMISRQQPWLNYLK fold1_WT_idx003214 test +h2o2 N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MTANPSLVLNKIDDISFETYDAPEISEPTDVLVQVKKTGICGSDIHFYAHGRIGNFVLTKPMVLGHESAGTVVQVGKGVTSLKVGDNVAIEPGIPSRFSDEYKSGHYNLCPHMAFAATPNSKEGEPNPPGTLCKYFKSPEDFLVKLPDHVSLELGALVEPLSVGVHASKLGSVAFGDYVAVFGAGPVGLLAAAVAKTFGAKGVIVVDIFDRKLKMAKDIGAATHTFNSKTGGSEELIKAFGGNVPNVVLECTGAEPCIKLGVDAIAPGGRFVQVGNAAGPVSFPITVFAMKELTLFGSFRYGFNDYKTAVGIFDTNYQNGRENAPIDFEQLITHRYKFKDAIEAYDLVRAGKGAVKCLIDGPE fold1_MD_idx003220 test +h2o2 O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 MAFPAGFGWAAATAAYQVEGGWDADGKGPCVWDTFTHQGGERVFKNQTGDVACGSYTLWEEDLKCIKQLGLTHYRFSLSWSRLLPDGTTGFINQKGIDYYNKIIDDLLKNGVTPIVTLYHFDLPQTLEDQGGWLSEAIIESFDKYAQFCFSTFGDRVKQWITINEANVLSVMSYDLGMFPPGIPHFGTGGYQAAHNLIKAHARSWHSYDSLFRKKQKGMVSLSLFAVWLEPADPNSVSDQEAAKRAITFHLDLFAKPIFIDGDYPEVVKSQIASMSQKQGYPSSRLPEFTEEEKKMIKGTADFFAVQYYTTRLIKYQENKKGELGILQDAEIEFFPDPSWKNVDWIYVVPWGVCKLLKYIKDTYNNPVIYITENGFPQSDPAPLDDTQRWEYFRQTFQELFKAIQLDKVNLQVYCAWSLLDNFEWNQGYSSRFGLFHVDFEDPARPRVPYTSAKEYAKIIRNNGLEAHL fold1_WT_idx003225 test +h2o2 N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MTANPSLVLNKIDDISFETYDAPEISEPTDVLVQVKKTGICGSDIHFYAHGRIGNFVLTKPMVLGHESAGTVVQVGKGVTSLKVGDNVAIEPGIPSRFSDEYKSGHYNLCPHMAFAATPNSKEGEPNPPGTLCKYFKSPEDFLVKLPDHVSLELGALVEPLSVGVHASKLGSVAFGDYVAVFGAGPVGLLAAAVAKTFGAKGVIVVDRFDNKLKMAKDIGAATHTFNSKTGGSEELIKAFGGNVPNVVLECTGAEPCIKLGVDAIAPGGRFVQVGNAAGPVSFPITVFAMKELTLFGSFRYGFNDYKTAVGIFDTNYQNGRENAPIDFEQLITHRYKFKDAIEAYDLVRAGKGAVKCLIDGPE fold1_MD_idx003227 test +l-tryptophan O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 MKNIKKMVLVSAFAGTCLTPHAQTASPVIPTDPAIETHIREWLQKMTLEQKIGQMCEITIDVVSDLETSRKKGFCLSEAMLDTVIGKYKVGSLLNVPLGVAQKKEKWAEAIKQIQEKSMKEIGIPCIYGVDQIHGTTYTLDGTMFPQGINMGATFNRELTRRGAKISAYETKAGCIPWTFAPVVDLGRDPRWARMWENYGEDCYVNAEMGVSAVKGFQGEDPNRIGEYNVAACMKHYMGYGVPVSGKDRTPSSISRSDMREKHFAPFLAAVRQGALSVMVNSGVDNGLPFHANRELLTEWLKEDLNWDGLIVTDWADINNLCTRDHIAATKKEAVKIVINAGIDMSMVPYEVSFCDYLKELVEEGEVSMERIDDAVARVLRLKYRLGLFDHPYWDIKKYDKFGSKEFAAVALQAAEESEVLLKNDGNILPIAKGKKILLTGPNANSMRCLNGGWSYSWQGHVADEYAQAYHTIYEALCEKYGKENIIYEPGVTYASYKNDNWWEENKPETEKPVAAAAQADIIITCIGENSYCETPGNLTDLTLSENQRNLVKALAATGKPIVLVLNQGRPRIINDIVPLAKAVVNIMLPSNYGGDALANLLAGDANFSGKMPFTYPRLINALATYDYKPCENMGQMGGNYNYDSVMDIQWPFGFGLSYTNYKYSNLKVNKPTFNADDELIFTVDVTNTGKVAGKESVLLFSKDLVASSTPDNIRLRNFEKVSLEPGETKTVTLKLKGSDLAFVGYDGKWRLEKGDFKIKCGDQWMDIVCDQTKVWNTPNKNTLHK fold1_WT_idx003253 test +l-tryptophan O=C(O)[C@H](O)COP(=O)(O)O MKIVVITEKPFAENAVKGIREILEKAGHEVVMIEKYKKKEDVIERIKDADGVIVRSDKIDEEIIKAGEKVKIIVRAGAGYDNIDIEACNQGKIVVMNTPGQNRNGVAELCIGMMIFGFRKGFKEGKGRELKDKTLGICGCGYVGKRVKEIAEGIGMKIKVYDPFITTENQVKKIEELFEECQVISLHLPLTKETKGKIGYELIKKLPYGGMICNTARKEIIDEEGLIRIMREREDLIYITDVAPTSKVFNNEFKGRFFATPIAIGAETEESNINAGMAAASQICDFFTNGTVKFQVNKF fold1_MD_idx003255 test +l-tryptophan N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSLPVVLIADKLAPSTVAALGDQVEVRWVDGPDRDKLLAAVPEADALLVRSATTVDAEVLAAAPKLKIVARAGVGLDNVDVDAATARGVLVVNAPTSNIHSAAEHALALLLAASRQIPAADASLREHTWKRSSFSGTEIFGKTVGVVGLGRIGQLVAQRIAAFGAYVVAYDPYVSPARAAQLGIELLSLDDLLARADFISVHLPKTPETAGLIDKEALAKTKPGVIIVNAARGGLVDEAALADAITGGHVRAAGLDVFATEPCTDSPLFELAQVVVTPHLGASTAEAQDRAGTDVAESVRLALAGEFVPDAVNVGGVVVNEEVAPWLDLVRKLGVLAGVLSDELPVSLSVQVRGELAAEEVEVLRLSALRGLFSAVIEDAVTFVNAPALAAERGVTAEICKASESPNHRSVVDVRAVGADGSVVTVSGTLYGPQLSQKIVQINGRHFDLRAQGINLIIHYVDRPGALGKIGTLLGTAGVNIQAAQLSEDAEGPGATILLRLDQDVPDDVRTAIAAAVDAYKLEVVDLS fold1_MD_idx003256 test +l-tryptophan OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O MKLLSVAAVALLAAQAAGASIKHRLNGFTILEHPDPAKRDLLQDIVTWDDKSLFINGERIMLFSGEVHPFRLPVPSLWLDIFHKIRALGFNCVSFYIDWALLEGKPGDYRAEGIFALEPFFDAAKEAGIYLIARPGSYINAEVSGGGFPGWLQRVNGTLRSSDEPFLKATDNYIANAAAAVAKAQITNGGPVILYQPENEYSGGCCGVKYPDADYMQYVMDQARKADIVVPFISNDASPSGHNAPGSGTGAVDIYGHDSYPLGFDCANPSVWPEGKLPDNFRTLHLEQSPSTPYSLLEFQAGAFDPWGGPGFEKCYALVNHEFSRVFYRNDLSFGVSTFNLYMTFGGTNWGNLGHPGGYTSYDYGSPITETRNVTREKYSDIKLLANFVKASPSYLTATPRNLTTGVYTDTSDLAVTPLIGDSPGSFFVVRHTDYSSQESTSYKLKLPTSAGNLTIPQLEGTLSLNGRDSKIHVVDYNVSGTNIIYSTAEVFTWKKFDGNKVLVLYGGPKEHHELAIASKSNVTIIEGSDSGIVSTRKGSSVIIGWDVSSTRRIVQVGDLRVFLLDRNSAYNYWVPELPTEGTSPGFSTSKTTASSIIVKAGYLLRGAHLDGADLHLTADFNATTPIEVIGAPTGAKNLFVNGEKASHTVDKNGIWSSEVKYAAPEIKLPGLKDLDWKYLDTLPEIKSSYDDSAWVSADLPKTKNTHRPLDTPTSLYSSDYGFHTGYLIYRGHFVANGKESEFFIRTQGGSAFGSSVWLNETYLGSWTGADYAMDGNSTYKLSQLESGKNYVITVVIDNLGLDENWTVGEETMKNPRGILSYKLSGQDASAITWKLTGNLGGEDYQDKVRGPLNEGGLYAERQGFHQPQPPSESWESGSPLEGLSKPGIGFYTAQFDLDLPKGWDVPLYFNFGNNTQAARAQLYVNGYQYGKFTGNVGPQTSFPVPEGILNYRGTNYVALSLWALESDGAKLGSFELSYTTPVLTGYGNVESPEQPKYEQRKGAY fold1_WT_idx003262 test +l-tryptophan O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 MRSSPVLLLVIALVAAAHLAPLECDGPNPNPEIGNTGGLSRQGFPAGFVFGTAASAYQVEGMARQGGRGPCIWDAFVAIPGMIAGNGTADVTVDEYHRYKEDVGIMKNMGFDAYRFSIIWSRIFPDGTGKVNQEGVDYYNRLIDYMLQQGITPYANLYHYDLPLALHQQYLGWLSPKIVGAFADYAEFCFKVFGDRVKNWFTFNEPRVVAALGYDNGFHAPGRCSKCPAGGDSRTEPYIVTHNIILSHAAAVQRYREKYQPHQKGRIGILLDFVWYEPHSDSNADQAAAQRARDFHIGWFLDPITNGRYPSSMLKIVGNRLPGFSADESRMVKGSIDYVGINQYTSYYMKDPGAWNQTPVSYQDDWHVGFVYERNGVPIGPRANSDWLYIVPWGMNKAVTYVKERYGNPTMILSENGMDQPGNVSIADGVHDTVRIRYYRDYITELKKAIDNGARVAGYFAWSLLDNFEWRLGYTARFGIVYVDFNTLKRYPKDSALWFKNMLSEKKRS fold1_WT_idx003263 test +l-tryptophan O=C(O)[C@H](O)COP(=O)(O)O MAKVSLEKDKIKFLLVEGVHQKALESLRAAGYTNIEFHKGALDDEQLKESIRDAHFIGLRSRTHLTEDVINAAEKLVAIGCFCIGTNQVDLDAAAKRGIPVFNAPFSNTRSVAELVIGELLLLLRGVPEANAKAHRGVWNKLAAGSFEARGKKLGIIGYGHIGTQLGILAESLGMYVYFYDIENKLPLGNATQVQHLSDLLNMSDVVSLHVPENPSTKNMMGAKEISLMKPGSLLINASRGTVVDIPALCDALASKHLAGAAIDVFPTEPATNSDPFTSPLCEFDNVLLTPHIGGSTQEAQENIGLEVAGKLIKYSDNGSTLSAVNFPEVSLPLHGGRRLMHIHENRPGVLTALNKIFAEQGVAIAAQYLQTSAQMGYVVIDIEADEDVAEKALQAMKAIPGTIRARLLY fold1_MD_idx003264 test +o2 OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O MLERKEHKKMYKSGKNWAVVTLSTAALVFGATTVNASADTNIENNDSSTVQVTTGDNDIAVKSVTLGSGQVSAASDTTIRTSANANSASSAANTQNSNSQVASSAAITSSTSSAASSNNTDSKAAQENTNTAKNDDTQKAAPANESSEAKNEPAVNVNDSSAAKNDDQQSSKKNTTAKLNKDAENVVKKAGIDPNSLTDDQIKALNKMNFSKAAKSGTQMTYNDFQKIADTLIKQDGRYTVPFFKASEIKNMPAATTKDAQTNTIEPLDVWDSWPVQDVRTGQVANWNGYQLVIAMMGIPNQNDNHIYLLYNKYGDNELSHWKNVGPIFGYNSTAVSQEWSGSAVLNSDNSIQLFYTRVDTSDNNTNHQKIASATLYLTDNNGNVSLAQVANDHIVFEGDGYYYQTYDQWKATNKGADNIAMRDAHVIEDDNGDRYLVFEASTGLENYQGEDQIYNWLNYGGDDAFNIKSLFRILSNDDIKSRATWANAAIGILKLNKDEKNPKVAELYSPLISAPMVSDEIERPNVVKLGNKYYLFAATRLNRGSNDDAWMNANYAVGDNVAMVGYVADSLTGSYKPLNDSGVVLTASVPANWRTATYSYYAVPVAGKDDQVLVTSYMTNRNGVAGKGMDSTWAPSFLLQINPDNTTTVLAKMTNQGDWIWDDSSENLDMIGDLDSAALPGERDKPVDWDLIGYGLKPHDPATPNDPETPTTPETPETPNTPKTPKTPENPGTPQTPNTPNTPEIPLTPETPKQPETQTNNRLPQTGNNANKAMIGLGMGTLLSMFGLAEINKRRFN fold1_WT_idx003268 test +4-nitrocatechol OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O MKKRKILSLIAFLCISFIANAQQKLTSPDNNLVMTFQVDSKGAPTYELTYKNKVVIKPSTLGLELKKEDNTRTDFDWVDRRDLTKLDSKTNLYDGFEVKDTQTATFDETWQPVWGEEKEIRNHYNELAVTLYQPMNDRSIVIRFRLFNDGLGFRYEFPQQKSLNYFVIKEEHSQFGMNGDHIAFWIPGDYDTQEYDYTISRLSEIRGLMKEAITPNSSQTPFSQTGVQTALMMKTDDGLYINLHEAALVDYSCMHLNLDDKNMVFESWLTPDAKGDKGYMQTPCNTPWRTIIVSDDARNILASRITLNLNEPCKIADAASWVKPVKYIGVWWDMITGKGSWAYTDELTSVKLGETDYSKTKPNGKHSANTANVKRYIDFAAAHGFDAVLVEGWNEGWEDWFGNSKDYVFDFVTPYPDFDVKEIHRYAARKGIKMMMHHETSASVRNYERHMDKAYQFMADNGYNSVKSGYVGNIIPRGEHHYGQWMNNHYLYAVKKAADYKIMVNAHEATRPTGICRTYPNLIGNESARGTEYESFGGNKVYHTTILPFTRLVGGPMDYTPGIFETHCNKMNPANNSQVRSTIARQLALYVTMYSPLQMAADIPENYERFMDAFQFIKDVALDWDETNYLEAEPGEYITIARKAKDTDDWYVGCTAGENGHTSKLVFDFLTPGKQYIATVYADAKDADWKENPQAYTIKKGILTNKSKLNLHAANGGGYAISIKEVKDKSEAKGLKRL fold1_WT_idx003277 test +3-(2,3-dihydroxyphenyl)propanoate O=C(O)[C@H](O)COP(=O)(O)O MAKVSLEKDKIKFLLVEGVHQKALESLRAAGYTNIEFHKGALDDEQLKESIRDAHFIGLRSRTHLTEDVINAAEKLVAIGCFCIGTNQVDLDAAAKRGIPVFNAPFSNTRSVAELVIGELLLLLRGVPEANAKAHRGVWNKLAAGSFEARGKKLGIIGYGHIGTQLGILAESLGMYVYFYDIENKLPLGNATQVQHLSDLLNMSDVVSLHVPENPSTKNMMGAKEISLMKPGSLLINASRGTVVDIPALCDALASKHLAGAAIDVFPTEPATNSDPFTSPLCEFDNVLLTPHIGGSTQEAQENIGLEVAGKLIKYSDNGSTLSAVNFPEVSLPLAGGRRLMHIHENRPGVLTALNKIFAEQGVNIAAQYLQTSAQMGYVVIDIEADEDVAEKALQAMKAIPGTIRARLLY fold1_MD_idx003280 test +l-cysteine O=C([O-])CCC(=O)C(=O)[O-] MAKVSLEKDKIKFLLVEGVHQKALESLRAAGYTNIEFHKGALDDEQLKESIRDAHFIGLRSRTHLTEDVINAAEKLVAIGCFCIGTNQVDLDAAAKRGIPVFNAPFSNTRSVAELVIGELLLLLRGVPEANAKAHRGVWNKLAAGSFEARGKKLGIIGYGHIGTQLGILAESLGMYVYFYDIENKLPLGNATQVQHLSDLLNMSDVVSLHVPENPSTKNMMGAKEISLMKPGSLLINASRGTVVDIPALCDALASKHLAGAAIDVFPTEPATNSDPFTSPLCEFDNVLLTPHIGGSTQEAQENIGLEVAGKLIKYSDNGSTLSAVNFPEVSLPLHGGRRLMHIHEARPGVLTALNKIFAEQGVNIAAQYLQTSAQMGYVVIDIEADEDVAEKALQAMKAIPGTIRARLLY fold1_MD_idx003287 test +l-ascorbate OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWSCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ fold1_MD_idx003294 test +quercetin OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLVLRLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ fold1_MD_idx003301 test +quercetin OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGARPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ fold1_MD_idx003307 test +arachidonate OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWGCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMKPGLCLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ fold1_MD_idx003310 test +arachidonate OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSWPQFMKPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ fold1_MD_idx003317 test +l-tryptophan OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)C1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H]1O MFKKHTISLLILFLLASAVLAKPIEAHTVSPVNPNAQQTTKTVMNWLAHLPNRTENRVLSGAFGGYSHDTFSMAEADRIRSATGQSPAIYGCDYARGWLETANIEDSIDVSCNSDLMSYWKNGGIPQISLHLANPAFQSGHFKTPITNDQYKKILDSSTAEGKRLNAMLSKIADGLQELENQGVPVLFRPLHEMNGEWFWWGLTSYNQKDNERISLYKQLYKKIYHYMTDTRGLDHLIWVYSPDANRDFKTDFYPGASYVDIVGLDAYFQDAYSINGYDQLTALNKPFAFTEVGPQTANGSFDYSLFINAIKQRYPKTIYFLAWNDEWSPAVNKGASALYHDSWTLNKGEIWNGDSLTPIVE fold1_WT_idx003331 test +l-tryptophan O[C@@H]1[C@@H](O)[C@H](O)OC[C@H]1O MFKFKKNFLVGLSAALMSISLFSATASAASTDYWQNWTDGGGIVNAVNGSGGNYSVNWSNTGNFVVGKGWTTGSPFRTINYNAGVWAPNGNGYLTLYGWTRSPLIEYYVVDSWGTYRPTGTYKGTVKSDGGTYDIYTTTRYNAPSIDGDRTTFTQYWSVRQSKRPTGSNATITFTNHVNAWKSHGMNLGSNWAYQVMATEGYQSSGSSNVTVW fold1_WT_idx003336 test +l-tryptophan OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMRPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ fold1_MD_idx003342 test +l-tryptophan OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIGRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLCLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ fold1_MD_idx003351 test +l-tryptophan [Mn+2] MFLLPLPAAARVAVRHLSVKRLWAPGPAAADMTKGLVLGIYSKEKEEDEPQFTSAGENFNKLVSGKLREILNISGPPLKAGKTRTFYGLHEDFPSVVVVGLGKKTAGIDEQENWHEGKENIRAAVAAGCRQIQDLEIPSVEVDPCGDAQAAAEGAVLGLYEYDDLKQKRKVVVSAKLHGSEDQEAWQRGVLFASGQNLARRLMETPANEMTPTKFAEIVEENLKSASIKTDVFIRPKSWIEEQEMGSFLSVAKGSEEPPVFLEIHYKGSPNASEPPLVFVGKGITFDSGGISIKAAANMDLMRADMGGAATICSAIVSAAKLDLPINIVGLAPLCENMPSGKANKPGDVVRARNGKTIQVDNTDAEGRLILADALCYAHTFNPKVIINAATLTGAMDIALGSGATGVFTNSSWLWNKLFEASIETGDRVWRMPLFEHYTRQVIDCQLADVNNIGKYRSAGACTAAAFLKEFVTHPKWAHLDIAGVMTNKDEVPYLRKGMAGRPTRTLIEFLFRFSQDSA fold1_WT_idx003352 test +l-tryptophan OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIGRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMKPGLCLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ fold1_MD_idx003359 test +l-tryptophan [Mn+2] MFLLPLPAAARVAVRQLSVRRFWGPGPDAANMTKGLVLGIYSKEKEDDAPQFTSAGENFDKLVSGKLREILNISGPPLKAGKTRTFYGLHEDFSSVVVVGLGKKGAGVDDQENWHEGKENIRAAVAAGCRQIQDLEIPSVEVDPCGDAQAAAEGAVLGLYEYDELKQKKKVVVSAKLHGSGDQEAWQRGVLFASGQNLARHLMETPANEMTPTRFAEVIEKNLKSASSKTDVHIRPKSWIEEQEMGSFLSVAKGSEEPPVFLEIHYKGSPDASDPPLVFVGKGITFDSGGISIKASANMDLMRADMGGAATICSTIVSAAKLDLPINLVGLAPLCENMPSGKANKPGDVVRAKNGKTIQVDNTDAEGRLILADALCYAHTFNPKVIINAATLTGAMDIALGSGATGVFTNSSWLWNKLFEASIETGDRVWRMPLFEHYTKQIVDCQLADVNNIGKYRSAGACTAAAFLKEFVTHPKWAHLDIAGVMTNKDEVPYLRKGMAGRPTRTLIEFLLRFSQDSA fold1_WT_idx003364 test +l-tryptophan [Mn+2] MPWLLSAPKLVPAVANVRGLSGCMLCSQRRYSLQPVPERRIPNRYLGQPSPFTHPHLLRPGEVTPGLSQVEYALRRHKLMSLIQKEAQGQSGTDQTVVVLSNPTYYMSNDIPYTFHQDNNFLYLCGFQEPDSILVLQSLPGKQLPSHKAILFVPRRDPSRELWDGPRSGTDGAIALTGVDEAYTLEEFQHLLPKMKAETNMVWYDWMRPSHAQLHSDYMQPLTEAKAKSKNKVRGVQQLIQRLRLIKSPAEIERMQIAGKLTSQAFIETMFTSKAPVEEAFLYAKFEFECRARGADILAYPPVVAGGNRSNTLHYVKNNQLIKDGEMVLLDGGCESSCYVSDITRTWPVNGRFTAPQAELYEAVLEIQRDCLALCFPGTSLENIYSMMLTLIGQKLKDLGIMKNIKENNAFKAARKYCPHHVGHYLGMDVHDTPDMPRSLPLQPGMVITIEPGIYIPEDDKDAPEKFRGLGVRIEDDVVVTQDSPLILSADCPKEMNDIEQICSQAS fold1_WT_idx003385 test +l-tryptophan NCCC(O)=N[C@@H](Cc1cnc[nH]1)C(=O)O MDPKLGRMAASLLAVLLLLLERGMFSSPSPPPALLEKVFQYIDLHQDEFVQTLKEWVAIESDSVQPVPRFRQELFRMMAVAADTLQRLGARVASVDMGPQQLPDGQSLPIPPVILAELGSDPTKGTVCFYGHLDVQPADRGDGWLTDPYVLTEVDGKLYGRGATDNKGPVLAWINAVSAFRALEQDLPVNIKFIIEGMEEAGSVALEELVEKEKDRFFSGVDYIVISDNLWISQRKPAITYGTRGNSYFMVEVKCRDQDFHSGTFGGILHEPMADLVALLGSLVDSSGHILVPGIYDEVVPLTEEEINTYKAIHLDLEEYRNSSRVEKFLFDTKEEILMHLWRYPSLSIHGIEGAFDEPGTKTVIPGRVIGKFSIRLVPHMNVSAVEKQVTRHLEDVFSKRNSSNKMVVSMTLGLHPWIANIDDTQYLAAKRAIRTVFGTEPDMIRDGSTIPIAKMFQEIVHKSVVLIPLGAVDDGEHSQNEKINRWNYIEGTKLFAAFFLEMAQLH fold1_WT_idx003390 test +d-tryptophan OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O YLPAQQIDVQSSLLSDPSKVAGKTYDYIIAGGGLTGLTVAAKLTENPKIKVLVIEKGFYESNDGAIIEDPNAYGQIFGTTVDQNYLTVPLINNRTNNIKAGKGLGGSTLINGDSWTRPDKVQIDSWEKVFGMEGWNWDNMFEYMKKAEAARTPTAAQLAAGHSFNATCHGTNGTVQSGARDNGQPWSPIMKALMNTVSALGVPVQQDFLCGHPRGVSMIMNNLDENQVRVDAARAWLLPNYQRSNLEILTGQMVGKVLFKQTASGPQAVGVNFGTNKAVNFDVFAKHEVLLAAGSAISPLILEYSGIGLKSVLDQANVTQLLDLPVGINMQDQTTTTVSSRASSAGAGQGQAVFFANFTETFGDYAPQARDLLNTKLDQWAEETVARGGFHNVTALKVQYENYRNWLLDEDVAFAELFMDTEGEINFDLWDLIPFTRGSVHILSSDPYLWQFANDPKFFLNEFDLLGQAAASKLARDLTSQGAMKEYFAGETLPGYNLVQNATLSQWSDYVLQNFRPNWHAVSSCSMMSRELGGVVDATAKVYGTQGLRVIDGSIPPTQVSSHVMTIFYGMALKVADAILDDYAKSA fold1_MD_idx003397 test +d-tryptophan CC(C)CC(N=C(O)C(Cc1ccccc1)N=C(O)CN=C(O)CN=C(O)C(N)Cc1ccc(O)cc1)C(O)=NC(CCCNC(=N)N)C(=O)O MDFPCLWLGLLLPLVAALDFNYHRQEGMEAFLKTVAQNYSSVTHLHSIGKSVKGRNLWVLVVGRFPKEHRIGIPEFKYVANMHGDETVGRELLLHLIDYLVTSDGKDPEITNLINSTRIHIMPSMNPDGFEAVKKPDCYYSIGRENYNQYDLNRNFPDAFEYNNVSRQPETVAVMKWLKTETFVLSANLHGGALVASYPFDNGVQATGALYSRSLTPDDDVFQYLAHTYASRNPNMKKGDECKNKMNFPNGVTNGYSWYPLQGGMQDYNYIWAQCFEITLELSCCKYPREEKLPSFWNNNKASLIEYIKQVHLGVKGQVFDQNGNPLPNVIVEVQDRKHICPYRTNKYGEYYLLLLPGSYIINVTVPGHDPHITKVIIPEKSQNFSALKKDILLPFQGQLDSIPVSNPSCPMIPLYRNLPDHSAATKPSLFLFLVSLLHIFFK fold1_WT_idx003402 test +d-tryptophan C[C@H](N=C(O)[C@H](C)N=C(O)CCC(=O)O)C(=O)N1CCC[C@H]1C(O)=N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1 MQPLLLLLAFLLPTGAEAGEIIGGRESRPHSRPYMAYLQIQSPAGQSRCGGFLVREDFVLTAAHCWGSNINVTLGAHNIQRRENTQQHITARRAIRHPQYNQRTIQNDIMLLQLSRRVRRNRNVNPVALPRAQEGLRPGTLCTVAGWGRVSMRRGTDTLREVQLRVQRDRQCLRIFGSYDPRRQICVGDRRERKAAFKGDSGGPLLCNNVAHGIVSYGKSSGVPPEVFTRVSSFLPWIRTTMRSFKLLDQMETPL fold1_WT_idx003409 test +d-tryptophan CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C MTAQQHLSRRRMLGMAAFGAAALAGGTTIAAPRAAAAAKSAADNGGYVPAVVIGTGYGAAVSALRLGEAGVQTLMLEMGQLWNQPGPDGNIFCGMLNPDKRSSWFKNRTEAPLGSFLWADVVNRNIDPYAGVLDRVNYDQMSVYVGRGVGGGSLVNGGMAVEPKRSYFEEILPRVDSSEMYDRYFPRANSMLRVNHIDTKWFEDTEWYKFARVSREQAGKAGLGTVFVPNVYDFGYMQREAAGEVPKSALATEVIYGNNHGKQSLDKTYLAAALGTGKVTIQTLHQVKTIRQTKDGGYALTVEQKDTDGKLLATKEISCRYLFLGAGSLGSTELLVRARDTGTLPNLNSEVGAGWGPNGNIMTARANHMWNPTGAHQSSIPALGIDAWDNSDSSVFAEIAPMPAGLETWVSLYLAITKNPQRGTFVYDAATDRAKLNWTRDQNAPAVNAAKALFDRINKANGTIYRYDLFGTQLKAFADDFCYHPLGGCVLGKATDDYGRVAGYKNLYVTDGSLIPGSVGVNPFVTITALAERNVERIIKQDVTAS fold1_MD_idx003412 test +d-tryptophan CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C MTAQQHLSRRRMLGMAAFGAAALAGGTTIAAPRAAAAAKSAADNGGYVPAVVIGTGYGAAVSALRLGEAGVQTLMLEMGQLWNQPGPDGNIFCGMLNPDKRSSWFKNRTEAPLGSFLWLDVVNRNIDPYAGVLDRVNYDQMSVYVGRGVGGGSLVNGGMAVEPKRSYFEEILPRVDSSEMYDRYFPRANSMLRVNHIDTKWFEDTEWYKFARVSREQAGKAGLGTVFVPNVYDFGYMQREAAGEVPKSALATEVIYGNNHGKQSLDKTYLAAALGTGKVTIQTLHQVKTIRQTKDGGYALTVEQKDTDGKLLATKEISCRYLFLGAGSLGSTELLVRARDTGTLPNLNSEVGAGWGPNGNIMTARANHMWNPTGAHQSTIPALGIDAWDNSDSSVFAEIAPMPAGLETWVSLYLAITKNPQRGTFVYDAATDRAKLNWTRDQNAPAVNAAKALFDRINKANGTIYRYDLFGTQLKAFADDFCYHPLGGCVLGKATDDYGRVAGYKNLYVTDGSLIPGSVGVNPFVTITALAERNVERIIKQDVTAS fold1_MD_idx003413 test +l-tryptophan [Ca+2] MRSKKLWISLLFALTLIFTMAFSNMSAQAAGKSSTEKKYIVGFKQTMSAMSSAKKKDVISEKGGKVQKQFKYVNAAAATLDEKAVKELKKDPSVAYVEEDHIAHEYAQSVPYGISQIKAPALHSQGYTGSNVKVAVIDSGIDSSHPDLNVRGGASFVPSETNPYQDGSSHGTHVAGTIAALNNSIGVLGVAPSASLYAVKVLDSTGSGQYSWIINGIEWAISNNMDVINMSLGGPTGSTALKTVVDKAVSSGIVVAAAAGNEGSSGSTSTVGYPAKYPSTIAVGAVNSSNQRASFSSAGSELDVMAPGVSIQSTLPGGTYGAYNGTSMATPHVAGAAALILSKHPTWTNAQVRDRLESTATYLGNSFYYGKGLINVQAAAQ fold1_WT_idx003415 test +d-tryptophan CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C MTAQQHLSRRRMLGMAAFGAAALAGGTTIAAPRAAAAAKSAADNGGYVPAVVIGTGYGAAVSALRLGEAGVQTLMLEMGQLWNQPGPDGNIFCGMLNPDKRSSWFKNRTEAPLGSFLWLDVVNRNIDPYAGVLDRVNYDQMSVYVGRGVGGGSLVNGGMAVEPKRSYFEEILPRVDSSEMYDRYFPRANSMLRVNHIDTKWFEDTEWYKFARVSREQAGKAGLGTVFVPNVYDFGYMQREAAGEVPKSALATEVIYGNNHGKQSLDKTYLAAACGTGKVTIQTLHQVKTIRQTKDGGYALTVEQKDTDGKLLATKEISCRYLFLGAGSLGSTELLVRARDTGTLPNLNSEVGAGWGPNGNIMTARANHMWNPTGAHQSSIPALGIDAWDNSDSSVFAEIAPMPAGLETWVSLYLAITKNPQRGTFVYDAATDRAKLNWTRDQNAPAVNAAKALFDRINKANGTIYRYDLFGTQLKAFADDFCYHPLGGCVLGKATDDYGRVAGYKNLYVTDGSLIPGSVGVNPFVTITALAERNVERIIKQDVTAS fold1_MD_idx003417 test +l-tryptophan OCc1cccc(O)c1 ALLTDPSQLRGDRTYDYVIVGAGNAGNVIAERISAGPHPKSVLVLEAGVSDEGVLAAQVPFLGPTLTPGTFRRTPFDWNYTVAPQEGLDGRTFPFPRGKMLGGCSSVNYMVHHFGSSEDYNKLARDSGDNGWSWSSIKKYIFKHEKIVPPADNSDTDGKFLPQFHGTGGTVSVSLPGNSQSIDAKVIATTDELPEFPFNPDQGHGNGQVLGMGWTQNSIGEGARSSSSTTYLKEALKRPHVDVLINAHVTKLVTTRKKRGRPVFDKVQFASGPGAPVTTVTARREIILSAGAFGTPQILLLSGIGPKTDLDVLGIPTVIHNPSVGQNLSDHVLLPNIFNVRGQDTLDQIIRGDPNVVPGVLDQWTTSRSGPLANGVTNNLGFFRLPANSSIFNSVSDPATGPTASHWEMIVINFYWNPFGPPIPPAGTFMTLISALISPTSRGFVRLASADPFTAPIIDPKFLTTQFDIFALREAVRATKRFVTASVWNDYVISPWGGLAQTSDEGIDAYVRQQSTTVYHPVGTAAISPRGANYGVVDPDLKLKGAEGVRIADASVWPFLPNAHTQGPVYLLAERAADLILGRA fold1_MD_idx003421 test +l-tryptophan N=C(O)C[C@H](N)C(=O)O MEFFKKTALAALVMGFSGAALALPNITILATGGTIAGGGDSATKSNYTVGKVGVENLVNAVPQLKDIANVKGEQVVNIGSQDMNDNVWLTLAKKINTDCDKTDGFVITHGTDTMEETAYFLDLTVKCDKPVVMVGAMRPSTSMSADGPFNLYNAVVTAADKASANRGVLVVMNDTVLDGRDVTKTNTTDVATFKSVNYGPLGYIHNGKIDYQRTPARKHTSDTPFDVSKLNELPKVGIVYNYANASDLPAKALVDAGYDGIVSAGVGNGNLYKSVFDTLATAAKTGTAVVRSSRVPTGATTQDAEVDDAKYGFVASGTLNPQKARVLLQLALTQTKDPQQIQQIFNQY fold1_WT_idx003433 test +3-hydroxyanthranilate OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O MDRRRFLVGLLGLGLARGQGLRVEEVVGGLEVPWALAFLPDGGMLIAERPGRIRLFREGRLSTYAELPVYHRGESGLLGLALHPRFPEAPYVYAYRTVAEGGLRNQVVRLRHLGERGVLDRVVLDGIPARPHGLHSGGRIAFGPDGMLYVTTGEVAERELAQDLASLGGKILRLTPEGEPAPGNPFLGRRGARPEVYSLGHRNPQGLAWHPKTGELFSSEHGPSGEQGYGHDEVNLIVPGGNYGWPRVVGRGNDPRYRDPLYFWPQGFPPGNLAFFRGDLYVAGLRGQALLRLVLEGERGRWRVLRVETALSGFGRLREVQVGPDGALYVTTSNRDGRGQVRPGDDRVLRLL fold1_MD_idx003457 test +beta-carotene CC(O)=NC(CO)C(=O)O MKNKLPPFIEIYRALIATPSISATEEALDQSNADLITLLADWFKDLGFNVEVQPVPGTRNKFNMLASIGQGAGGLLLAGHTDTVPFDDGRWTRDPFTLTEHDGKLYGLGTADMKGFFAFILDALRDVDVTKLKKPLYILATADEETSMAGARYFAETTALRPDCAIIGEPTSLQPVRAHKGHISNAIRIQGQSGHSSDPARGVNAIELMHDAIGHILQLRDNLKERYHYEAFTVPYPTLNLGHIHGGDASNRICACCELHMDIRPLPGMTLNELNGLLNDALAPVSERWPGRLTVDELHPPIPGYECPPNHQLVEVVEKLLGAKTEVVNYCTEAPFIQTLCPTLVLGPGSINQAHQPDEYLETRFIKPTRELITQVIHHFCWH fold1_WT_idx003459 test +beta-carotene OC1OC[C@@H](O)[C@@H](O)[C@H]1O MDRRRFLVGLLGLGLARGQGLRVEEVVGGLEVPWALAFLPDGGMLIAERPGRIRLFREGRLSTYAELPVYHRGESGLLGLALHPRFPEAPYVYAYRTVAEGGLRNQVVRLRHLGERGVLDRVVLDGIPARPHGLHSGGRIAFGPDGMLYVTTGEVAERELAQDLASLGGKILRLTPEGEPAPGNPFLGRRGARPEVYSLGHRNPQGLAWHPKTGELFSSEHGPSGEQGYGHDEVNLIVPGGNYGWPRVVGRGNDPRYRDPLYFWPQGFPPGNLAFFRGDLYVAGLRGQALLRLVLEGERGRWRVLRVETALSGFGRLREVQVGPDGALYVTTSNRDGRGQVRPGDDRVLRLL fold1_MD_idx003461 test +d-chiro-inositol N=C(O)NCCC(=O)O MAGAEWKSLEECLEKHLPLPDLQEVKRVLYGKELRKLDLPREAFEAASREDFELQGYAFEAAEEQLRRPRIVHVGLVQNRIPLPANAPVAEQVSALHRRIKAIVEVAAMCGVNIICFQEAWTMPFAFCTREKLPWTEFAESAEDGPTTRFCQKLAKNHDMVVVSPILERDSEHGDVLWNTAVVISNSGAVLGKTRKNHIPRVGDFNESTYYMEGNLGHPVFQTQFGRIAVNICYGRHHPLNWLMYSINGAEIIFNPSATIGALSESLWPIEARNAAIANHCFTCAINRVGTEHFPNEFTSGDGKKAHQDFGYFYGSSYVAAPDSSRTPGLSRSRDGLLVAKLDLNLCQQVNDVWNFKMTGRYEMYARELAEAVKSNYSPTIVKE fold1_WT_idx003478 test +nadh Oc1nc(O)nc(O)n1 MPSLRAHVFRVPADGPDDVAGVEALFASGLQANNIVAVLGKTEGNGCVNDFTRGYATRSFETLFSRYGVDGVSIIMSGGTEGALSPHWTVFARETVETPGERALAIGVSRTPALSPEHLGRREQILLVAEGVKSAMRDAGIDDPADAHFVQIKCPLLTSRRIAEAEAAGRTVATHDTLKSMGLSRGASALGVAVALGEIDATSINDADICTRFDLFSRCASTSSGVELTDHEIIVLGMSAKWSGPLSIDHAVMRDAIDAHSVRKARERLPENSRLAAVLAKAEPDPSGEIDGRRHTMLDDSDIAGTRHARAFVGGVLAGIFGITDLYVSGGAEHQGPPGGGPVAIIVEKEQ fold1_WT_idx003486 test +nadh O=C([O-])C(O)Cc1ccccc1 MSQNLFNVEDYRKLRQKRLPKMVYDYLEGGAEDEYGVKHNRDVFQQWRFKPKRLVDVSRRSLQAEVLGKRQSMPLLIGPTALNGALWPKGDLALARAATKAGIPFVLSTASNMSIEDLARQCDGDLWFQLYVIHREIAQGMVLKALHTGYTTLVLTTDVAVNGYRERDLHNRFKIPMSYSAKVVLDGCLHPRWSLDFVRHGMPQLANFVSSQTSSLEMQAALMSRQMDASFNWEALRWLRDLWPHKLLVKGLLSAEDADRCIAEGADGVILSNHGGRQLDCAISPMEVLAQSVAKTGKPVLIDSGFRRGSDIVKALALGAEAVLLGRATLYGLAARGETGVDEVLTLLKADIDRTLAQIGCPDITSLSPDYLQNEGVTNTAPVDHLIGKGTHA fold1_MD_idx003486 test +nadh Oc1nc(O)nc(O)n1 MQKVEVFRIPTASPDDISGLATLIDSGKINPAEIVAILGKTEGNGCVNDFTRGFATQSLAMYLAEKLGISREEVVKKVAFIMSGGTEGVMTPHITVFVRKDVQEPAKPGKRLAVGVAFTRDFLPEELGRMEQVNEVARAVKEAMKDAQIDDPRDVHFVQIKCPLLTAERIEDAKRRGKDVVVNDTYKSMAYSRGASALGVALALGEISADKISNEAICHDWNLYSSVASTSAGVELLNDEIIVVGNSTNSASDLVIGHSVMKDAIDADAVRAALKDAGLKFDCCPPAEELAKIVNVLAKAEAASSGTVRGRRNTMLDDSDINHTRSARAVVNAVIASVVGDPMVYVSGGAEHQGPDGGGPIAVIARV fold1_WT_idx003488 test +fad COc1cccc(OC)c1O MNLEKFVDELPIPEVAEPVKKNPRQTYYEIAKEEVFLKVHRDLPPTKLWTYNGSLPGPTIKANRNEKVKVKWMNKLPLKHFLPVDHTIHPGHHDEPEVKTVVHLHGGVTPASSDGYPEAWFSRDFEATGPFFERETYVYPNHQQACTLWYHDHAMALTRLNVYAGLAGFYLISDAFEKSLELPKDDYDIPLMIMDRTFQEDGSLFYPSRPNDTPEDSDIPDPSIVPFFCGETILVNGKVWPYLEVEPRKYRFRILNASNTRTYELHLDNDATIMQIGSDGGFLPRPVRHQSFSIAPAERFDVIIDFSAYENKTITLKNTAGCGQDVNPETDANIMQFKVTRPLKGRVPKTLRPIFKPLPPLRPSRADRERTLTLTGTQDKYGRPIQLLDNHFWNDPVTENPRLGSLEVWSIVNPTRITHPIHLHLVQFRVLDRRPFDTEVYQSTGEIVYTGPNEAPPLHEQGYKDTIQAHAGEVIRIVARFVPYTGRYVWHCHILEHEDYDMMRPMDIIQ fold1_MD_idx003493 test +fad CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MRSTLLAFALAVALPAAHTSAAEVPLPQLRAYTVDASWLQPMAPLQIADHTWQIGTEDLTALLVQTPDGAVLLDGGMPQMASHLLDNMKARGVTPRDLRLILLSHAHADHAGPVAELKRRTGAKVAANAESAVLLARGGSDDLHFGDGITYPPANADRIVMDGEVITVGGIVFTAHFMAGHTPGSTAWTWTDTRNGKPVRIAYADSLSAPGYQLQGNPRYPHLIEDYRRSFATVRALPCDVLLTPHPGASNWDYAAGARAGAKALTCKAYADAAEQKFDGQLAKETAGAR fold1_WT_idx003498 test +nadph CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)Cc3cccs3)[C@H]2SC1 MKKLIFLIVIALVLSACNSNSSHAKELNDLEKKYNAHIGVYALDTKSGKEVKFNSDKRFAYASTSKAINSAILLEQVPYNKLNKKVHINKDDIVAYSPILEKYVGKDITLKALIEASMTYSDNTANNKIIKEIGGIKKVKQRLKELGDKVTNPVRYEIELNYYSPKSKKDTSTPAAFGKTLNKLIANGKLSKENKKFLLDLMLNNKSGDTLIKDGVPKDYKVADKSGQAITYASRNDVAFVYPKGQSEPIVLVIFTNKDNKSDKPNDKLISETAKSVMKEF fold1_WT_idx003513 test +sulindac OO MPEQHPPITETTTGAASNGCPVVGHMKYPVEGGGNQDWWPNRLNLKVLHQNPAVADPMGAAFDYAAEVATIDVDALTRDIEEVMTTSQPWWPADYGHYGPLFIRMAWHAAGTYRIHDGRGGAGGGMQRFAPLNSWPDNASLDKARRLLWPVKKKYGKKLSWADLIVFAGNCALESMGFKTFGFGFGRVDQWEPDEVYWGKEATWLGDERYSGKRDLENPLAAVQMGLIYVNPEGPNGNPDPMAAAVDIRETFRRMAMNDVETAALIVGGHTFGKTHGAGPADLVGPEPEAAPLEQMGLGWKSSYGTGTGKDAITSGIEVVWTNTPTKWDNSFLEILYGYEWELTKSPAGAWQYTAKDGAGAGTIPDPFGGPGRSPTMLATDLSLRVDPIYERITRRWLEHPEELADEFAKAWYKLIHRDMGPVARYLGPLVPKQTLLWQDPVPAVSHDLVGEAEIASLKSQIRASGLTVSQLVSTAWAAASSFRGSDKRGGANGGRIRLQPQVGWEVNDPDGDLRKVIRTLEEIQESFNSAAPGNIKVSFADLVVLGGCAAIEKAAKAAGHNITVPFTPGRTDASQEQTDVESFAVLEPKADGFRNYLGKGNPLPAEYMLLDKANLLTLSAPEMTVLVGGLRVFGANYKRLPLGVFTEASESLTNDFFVNLLDMGITWEPSPADDGTYQGKDGSGKVKWTGSRVDLVFGSNSELRALVEVYGADDAQPKFVQDFVAAWDKVMNLDRFDVR fold1_MD_idx003519 test +4-aminoacetophenone OO MHASLSSWLLAASLLTQPISVSGQGCPFAKRDGTVDSSLPQKRADAPETTTFGRAAVKSNQAGGGTRSHDWWPAQLRLDVLRQFQPSQNPLGGDFDYAEAFQSLDYEAVKKDIAALMTESQDWWPADFGNYGGLFVRMAWHSAGTYRAMDGRGGGGMGQQRFAPLNSWPDNQNLDKARRLIWPIKQKYGNKISWADLMLLTGNVALENMGFKTLGFGGGRADTWQSDEAVYWGAETTFVPQGNDVRYNNSVDINARADKLEKPLAATHMGLIYVNPEGPNGTPDPAASAKDIREAFGRMGMNDTETVALIAGGHAFGKTHGAVKGSNIGPAPEAADLGMQGLGWHNSVGDGNGPNQMTSGLEVIWTKTPTKWSNGYLESLINNNWTLVESPAGAHQWEAVNGTVDYPDPFDKTKFRKATMLTSDLALINDPEYLKISQRWLEHPEELADAFAKAWFKLLHRDLGPTTRYLGPEVPKESFIWQDPLPAREGDLIDDADVDKLKAAILSTDGLDVSKLASTAMACATTYRNSDKRGGCNGARIALEPQRNWVSNNPTQLSAVLDALKKVQSDFNGSNGNKKVSLADLIVLGGTAAVEKAAKDAGVDIKVPFSAGRVDATQEQTDVTQFSYLEPQADGFRNYGRGTARARTEEIMVDKASQLTLTPPELTVLVGGMRALGANYDGSDVGVFTANKGKLTPDFFVNLVDMNIAWTASGADGESWVGTDRKSRSEKYKGSRADLVFGSHAELRAIAEVYAENGNQEKFVKDFVAAWTKVMNLDRFDLKVKK fold1_MD_idx003528 test +2-hydroxyacetophenone OO MTKLTAIAITLTAIFASSYAVAAEPIEVITPAKITEPEKVELGKMLFFEPRLSKSGFISCNSCHNLSTGGVDALPTSIGHHWQEGPINSPTVLNADFMLAQWWDGRASNLKEQAAGPIANPKEMGFTHELATETIASMPAYRARFAKVYGDEKVDIDRLTDAIAAFEKTLVTPNSPFDQYLLGKQDAISGDAKAGYQLFKDKGCVSCHNGPAVGGTMFMKMGLIKPFHTNNPAEGRKGVTGKDADKFVFKVPTLRNIELTYPYFHDGSVWTLEEAVNTMADIQLGQKLTEKETKEMVAFLNSLTGEQPQISLPILPPSNKETPRPVPFATGAK fold1_MD_idx003530 test +acetophenone OO MSAARLAAAAAAAQSVYAFSARPLAGGEPVSLGSLRGKVLLIENVASLUGTTVRDYTQMNELQRRLGPRGLVVLGFPSNQFGHQENAKNEEILNSLKYVRPGGGFEPNFMLFEKSEVNGAGAHPLFAFLREALPAPSDDATALMTDPKLITWSPVSRNDVAWNFEKFLVGPDGVPLRRYSRRFQTIDIEPDIEALLSQGPSSA fold1_MD_idx003533 test +nadph CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@H]12)c1ccco1 MKNTLLKLGVCVSLLGITPFVSTISSVQAERTVEHKVIKNETGTISISQLNKNVWVHTELGYFSGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFKKRVTDVIITHAHADRIGGMKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQSVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYQILAGGCLVKSASSKDLGNVADAYVNEWSTSIENVLKRYGNINLVVPGHGEVGDRGLLLHTLDLLK fold1_WT_idx003538 test +nadph O=C([O-])C1=C(C[n+]2ccccc2)CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MTKMNRCAALIAALILPTAHAAQQQDIDAVIQPLMKKYGVPGMAIAVSVDGKQQIYPYGVASKQTGKPITEQTLFEVGSLSKTFTATLAVYAQQQSKLSFKDPASHYLPDVRGSAFDGVSLLNLATHTSGLPLFVPDDVTNNAQLMAYYRAWQPKHPAGSYRVYSNLGIGMLGMIAAKSLDQPFIQAMEQGMLPALGMSHTYVQVPAAQMANYAQGYSKDDKPVRVNPGPLDAESYGIKSNARDLIRYLDANLQQVKVASVARRWPRRTSVITSAGAFTQDLMWENYPYPVKLSRLIEGNNAGMIMNGTPATAITPPQPELRAGWYNKTGSTGGFSTYAVFIPAKNIAVEMLANKWFPNDDRVEAAYHIIQALEKR fold1_WT_idx003541 test +4-methylacetophenone O=C([O-])CCS MSSILRLDRLRQFIGELATLLDSRPDESTLLAQAHPLLAELVHQDDWLPEDCARPDPQRYQQYLLHVDSRQRFSVVSFVWGPGQITPVHDHRVWCLIGMLRGAEYSQPYAFDAGGRPHPSGARRRLEPGEVEALSPRIGDVHQVSNAFSDRTSISIHVYGANIGAVRRAVFSAEGEEKPFISGYSNSRLPNIWDLSKENPA fold1_MD_idx003548 test +4-hydroxy-3-methylacetophenone CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)CCC[C@@H](N)C(=O)O)[C@H]2SC1 MQRRHFLQKTLLALPIIFSGNLLTGCKTNLSDDYLPDDKITNNPNLLQNKLKEILPIWENKFNAKIGMTIIADNGELSSHRGNEYFPVNSTIKAFIASHILLLVDKEKLDLNEKIIIKESDLIEYSPVCKKYFDENKPISISELCEATITLSDNGSANILLDKIGGLTAFNQFLKEIGADMVLANNEPLLNRSHYGETSDTAKPIPYTKSLKALIVGNILSNQSKEQLITWLINDKVADNLLRKYLPKNWRIGDKTGTGSESKNIIAVIWNENNKPYFISLFITQPHDGKSLDFKNQKDEIMAQIGKEIYPFL fold1_WT_idx003550 test +nadph CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@H]12)c1ccco1 MMQRRHFLQKTLLALPIIFSGNLLTGCKTNLSDDYLPDDKITNNPNLLQNKLKEILPIWENKFNAKIGMTIIADNGELSSHRGNEYFPVNSTIKAFIASHILLLVDKEKLDLNEKIIIKESDLIEYSPVCKKYFDENKPISISELCEATITLSDNGSANILLDKIGGLTAFNQFLKEIGADMVLANNEPLLNRSHYGETSDTAKPIPYTKSLKALIVGNILSNQSKEQLITWLINDKVADNLLRKYLPKNWRIGDKTGTGSESKNIIAVIWNENNKPYFISLFITQPHDGKSLGFKNQKDEIMAQIGKEIYPFL fold1_WT_idx003558 test +4-chloroindole O=P(O)(O)CCO MRIDPFKLAHWMNARKYTAAQTADLAGLPLDDLRRLLGDEANEPDPAAATALAEALSVEPSQLAADAHRNLTVVHKSAEEMHASRRPIQKDGIHFYNYYTLAAPEGRVAPVVLDILCPSDRLPALNNGHLEPAITVNLGPGDINGRWGEEITPQTWRVLHANHGGDRWITGDSYVEPSYCPHSYSLAGDAPARIVSYTAQSNISPLMTEANNWSTGAFEEALKALSGKVSAGSVLDLFLARRAHTRTSAAEAAGVPPADLEAALRSPASETGLTVLRTLGRALGFDYRVLLPADDQHDGVGKTWTTIEDSRRSRRTFGTYEAASMASAAHLPDLVGSFLRVDADGRGADLIDHAENHYVVTEGRLTLEWDGPDGPASVELEPDGSAWTGPFVRHRWHGTGTVLKFGSGAHLGYQDWLELTNTFEPAATLRRGRRDLAGWGYDN fold1_MD_idx003574 test +4-chloroindole CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O QPANAKANIQQQLSELEKNSGGRLGVALIDTADNSQILYRGDERFPMCSTSKVMAVSALLKQSETDKNLLAKRMEIKQSDLVNYNPIAEKHLDTGMTLAEFSAATIQYSDNTAMNKILEHLGGPAKVTEFARTIGDKTFRLDRTEPTLNTAIPGDKRDTTSPQAMAISLQNLTLGKALAEPQRAQLVEWMKGNTTGGASIRAGLPTTWVVGDKTGSGDYGTTNDIAVIWPANHAPLVLVTYFTQPQQNAEARKDVLAAAAKIVTAGL fold1_WT_idx003574 test +benzo[a]pyrene-7,8-diol O=C(O)c1ccc(O)c(O)c1 MARVTTGITSSHIPALGWAIQTGTSDNDYWGPVFKGYQPIRDWIKQPGNMPDVVILVYNDHASAFDMNIIPTFAIGCAETFKPADEGWGPRPVPDVKGHPDLAWHIAQSLILDEFDMTIMNQMDVDHGCTVPLSMIFGEPEEWPCKVIPFPVNVVTYPPPSGKRCFALGDSIRAAVESFPEDLNVHVWGTGGMSHQLQGPRAGLINKEFDLNFIDKLISDPEELSKMPHIQYLRESGSEGIELVMWLIMRGALPEKVRDLYTFYHIPASNTALGAMILQPEETAGTPLEPRKVMSGHSLAQA fold1_MD_idx003575 test +benzo[a]pyrene-7,8-diol CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MSIQHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVEYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDRWEPELNEAIPNDERDTTMPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW fold1_WT_idx003577 test +benzo[a]pyrene-7,8-diol O=C(O)CCC(=O)C(=O)O MTNLQTFELPTEVTGCAADISLGRALIQAWQKDGIFQIKTDSEQDRKTQEAMAASKQFCKEPLTFKSSCVSDLTYSGYVASGEEVTAGKPDFPEIFTVCKDLSVGDQRVKAGWPCHGPVPWPNNTYQKSMKTFMEELGLAGERLLKLTALGFELPINTFTDLTRDGWHHMRVLRFPPQTSTLSRGIGAHTDYGLLVIAAQDDVGGLYIRPPVEGEKRNRNWLPGESSAGMFEHDEPWTFVTPTPGVWTVFPGDILQFMTGGQLLSTPHKVKLNTRERFACAYFHEPNFEASAYPLFEPSANERIQYGEHFTNMFMRCYPDRITTQRINKENRLAHLEDLKKYSDTRATGS fold1_MD_idx003579 test +benzo[a]pyrene-7,8-diol CC(C)(O/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12)c1csc(=N)[nH]1)C(=O)[O-] MMRKSVRRAMLMTTACVSLLLASVPLCAQANDVQQKLAALEKSSGGRLGVALINTADNTQTLYRADERFAMCSTSKVMAVAAVLKQSETQKGLLSQRVEIKPSDLINYNPIAEKHVNGTMTFGELSAAALQYSDNTAMNKLIAHLGGPDKVTAFARTIGDDTFRLDRTEPTLNTAIPGDPRDTTTPLAMAQALRNLTLGNALGDTQRAQLVMWLKGNTTGAASIQAGLPTSWVVGDKTGSGGYGTTNDIAVIWPEGRAPLVLVTYFTQSEPKAESRRDVLAAAARIVTDGY fold1_WT_idx003584 test +benzo[a]pyrene-7,8-diol C[C@H]1[C@H](N=C(O)/C(=N\OC(C)(C)C(=O)O)c2csc(=N)[nH]2)C(=O)N1S(=O)(=O)O MMRKSVRRAMLMTTACVSLLLASVPLCAQANDVQQKLAALEKSSGGRLGVALINTADNTQTLYRADERFAMCSTSKVMAAAAVLKQSETQKGLLSQRVEIKPSDLINYNPIAEKHVNGTMTFGELSAAALQYSDNTAMNKLIAHLGGPDKVTAFARTIGDDTFRLDRTEPTLNTAIPGDPRDTTTPLAMAQALRNLTLGNALGDTQRAQLVMWLKGNTTGAASIRAGLPTSWVVGDKTGSGDYGTTNDIAVIWPEGRAPLVLVTYFTQSEPKAESRRDVLAAAARIVTDGY fold1_WT_idx003590 test +benzo[a]pyrene-7,8-diol O=C(O)[C@H]1CSC(c2nc3ccc(O)cc3s2)=N1 MEDAKNIKKGPAPFYPLEDGTAGEQLHKAMKRYALVPGTIAFTDAHIEVNITYAEYFEMSVRLAEAMKRYGLNTNHRIVVCSENSLQFFMPVLGALFIGVAVAPANDIYNERELLNSMNISQPTVVFVSKKGLQKILNVQKKLPIIQKIIIMDSKTDYQGFQSMYTFVTSHLPPGFNEYDFVPESFDRDKTIALIMNSSGSTGLPKGVALPHRTACVRFSHARDPIFGNQIIPDTAILSVVPFHHGFGMFTTLGYLICGFRVVLMYRFEEELFLRSLQDYKIQSALLVPTLFSFFAKSTLIDKYDLSNLHEIASGGAPLSKEVGEAVAKRFHLPGIRQGYGLAETTSAILITPEGDDKPGAVGKVVPFFEAKVVDLDTGKTLGVNQRGELCVRGPMIMSGYVNNPEATNALIDKDGWLHSGDIAYWDEDEHFFIVDRLKSLIKYKGYQVAPAELESILLQHPNIFDAGVAGLPDDDAGELPAAVVVLEHGKTMTEKEIVDYVASQVTTAKKLRGGVVFVDEVPKGLTGKLDARKIREILIKAKKGGKSKL fold1_MD_idx003599 test +benzo[a]pyrene-7,8-diol O=C(O)C1=C(/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MSKLSVFFIFLFCSIATAAESLPDLKIEKLDEGVYVHTSFEEVNGWGVVPKHGLVVLVNAEAYLIDTPFTAKDTEKLVTWFVERGYKIKGSISSHFHSDSTGGIEWLNSRSIPTYASELTNELLKKDGKVQATNSFSGVNYWLVKNKIEVFYPGPGHTPDNVVVWLPERKILFGGCFIKPYGLGNLGDANIEAWPKSAKLLKSKYGKAKLVVPSHSEVGDASLLKLTLEQAVKGLNESKKPSKPSN fold1_WT_idx003603 test +benzo[a]pyrene-7,8-diol CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MSKLSVFFIFLFCSIATAAESLPDLKIEKLDEGVYVHTSFEEVNGWGVVPKHGLVVLVNAEAYLIDTPFTAKDTEKLVTWFVERGYKIKGSISSHFHSDSTGGIEWLNSRSIPTYASELTNELLKKDGKVQATNSFSGVNYWLVKNKIEVFYPGPGHTPDNVVVWLPERKILFGGCFIKPYGLGNLGDANIEAWPKSAKLLKSKYGKAKLVVPSHSEVGDASLLKLTLEQAVKGLNESKKPSKPSN fold1_WT_idx003604 test +benzo[a]pyrene-7,8-diol CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(=N)[nH]1 MSLNVKQSRIAILFSSCLISISFFSQANTKGIDEIKNLETDFNGRIGVYALDTGSGKSFSYRANERFPLCSSFKGFLAAAVLKGSQDNRLNLNQIVNYNTRSLEFHSPITTKYKDNGMSLGDMAAAALQYSDNGATNIILERYIGGPEGMTKFMRSIGDEDFRLDRWELDLNTAIPGDERDTSTPAAVAKSLKTLALGNILSEHEKETYQTWLKGNTTGAARIRASVPSDWVVGDKTGSCGAYGTANDYAVVWPKNRAPLIISVYTTKNEKEAKHEDKVIAEASRIAIDNLK fold1_WT_idx003610 test +nadph O=C(O)CCC(=O)C(=O)O MPAITVKPLTPPAGSAIDFGAVITDVDLEHLTDGDFSTIRSALYTHLVVVLKNQHQLTPKAQYELTRRFDPSATQYGHGKTLDAKRSILHPDLKTIPHQPAVQVIGHGFIDSYEGLENITLKHPHHRTFHRDPIPQEDDYDSTRFYRWHIDAALYGLNPPIVTTLLAVKVPGGRRQTVRYDDGSGETMDVPLGTTAFASGERMFELLSEEDKEFALSSRVEYAPHPYIWMSPARSLPTGLGLHSDDLELPLSELPPIDESAIQILPMVWKNPATGKPALQIHPSAVRKIHCGDGTVIDDLKKVREIAYKLQRPAISPQYVYAHDWEEGDLVLFHNRGVLHSVVGAFGEGEVRLFRQCNLAAGEGVVPYRE fold1_MD_idx003625 test +nadph O=C(O)CCC(=O)C(=O)O MPAITVKPLTPPAGSAIDFGAVITDVDLEHLTDGDFSTIRSALYTHLVVVLKNQHQLTPKAQYELTRRFDPSATQYGHGKTLDAKRSILHPDLKTIPHQPQVQVIGHGFIDSYEGLENITLKHPHHRTFHRDPIPQEADYDSTRFYRWHIDAALYGLNPPIVTTLLAVKVPGGRRQTVRYDDGSGETMDVPLGTTAFASGERMFELLSEEDKEFALSSRVEYAPHPYIWMSPARSLPTGLGLHSDDLELPLSELPPIDESAIQILPMVWKNPATGKPALQIHPSAVRKIHCGDGTVIDDLKKVREIAYKLQRPAISPQYVYAHDWEEGDLVLFHNRGVLHSVVGAFGEGEVRLFRQCNLAAGEGVVPYRE fold1_MD_idx003628 test +nadph Oc1nc(O)c2nc[nH]c2n1 MPAITVKPLTPPAGSAIDFGAVITDVDLEHLTDGDFSTIRSALYTHLVVVLKNQHQLTPKAQYELTRRFDPSATQYGHGKTLDAKRSILHPDLKTIPHQPQVQVIGHGFIDSYEGLENITLKHPHHRTFHRDPIPQEDDYDSTRFYRWHIDAALYGLNPPIVTTLLAVKVPGGRRQTVRYDDGSGETMDVPLGTTAFASGERMFELLSEEDKEFALSSRVEYAPHPYIWMSPARSLPTGLGLHSDDLELPLSELPPIDESAIQILPMVWKNPATGKPALQIHPSAVRKIHCGDGTVIDDLKKVREIAYKLQRPAISPQYVYAHDWEEGDLVLFHNRGVLHSVVGAFGEGEVRLFRQANLAAGEGVVPYRE fold1_MD_idx003638 test +nadph O=C([O-])C1=C(C[n+]2ccccc2)CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MRDTRFPCLCGIAASTLLFATTPAIAGEAPADRLKALVDAAVQPVMKANDIPGLAVAISLKGEPHYFSYGLASKEDGRRVTPETLFEIGSVSKTFTATLAGYALTQDKMRLDDRASQHWPALQGSRFDGISLLDLATYTAGGLPLQFPDSVQKDQAQIRDYYRQWQPTYAPGSQRLYSNPSIGLFGYLAARSLGQPFERLMEQQVFPALGLEQTHLDVPEAALAQYAQGYGKDDRPLRVGPGPLDAEGYGVKTSAADLLRFVDANLHPERLDRPWAQALDATHRGYYKVGDMTQGLGWEAYDWPISLKRLQAGNSTPMALQPHRIARLPAPQALEGQRLLNKTGSTNGFGAYVAFVPGRDLGLVILANRNYPNAERVKIAYAILSGLEQQGKVPLKR fold1_WT_idx003638 test +nadph NCCC[C@H](N)C(=O)O MESVERKSESSYLGMRNMQPEQRLSLDPPRLRSTPQDELHDLLCVGFGPASLAIAIALHDALDPRLNKSASNIHAQPKICFLERQKQFAWHSGMLVPGSKMQISFIKDLATLRDPRSSFTFLNYLHQKGRLIHFTNLSTFLPARLEFEDYMRWCAQQFSDVVAYGEEVVEVIPGKSDPSSSVVDFFTVRSRNVETGEISARRTRKVVIAIGGTAKMPSGLPQDPRIIHSSKYCTTLPALLKDKSKPYNIAVLGSGQSAAEIFHDLQKRYPNSRTTLIMRDSAMRPSDDSPFVNEIFNPERVDKFYSQSAAERQRSLLADKATNYSVVRLELIEEIYNDMYLQRVKNPDETQWQHRILPERKITRVEHHGPQSRMRIHLKSSKPESEGAANDVKETLEVDALMVATGYNRNAHERLLSKVQHLRPTGQDQWKPHRDYRVEMDPSKVSSEAGIWLQGCNERTHGLSDSLLAVLAVRGGEMVQSIFGEQLERAAVQGHQLRAML fold1_MD_idx003654 test +deltamethrin CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(=N)[nH]1 MSIQHFRVALIPFLAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMLSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVEYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDSREPELNEAIPNDERDTTMPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERDRQIAEIGASLIKHW fold1_WT_idx003658 test +deltamethrin O=[N+]([O-])c1ccc(O)cc1 MTRPLETPPDIEVPVLIVGGSLVGLSTALFLSHYGIQAMAVERHERTAIHPRAGHFHLRTLELLRSVGLEEVVARTSAEAFFPNGGINAVQSLAGGETASFISNLNAGVEEFSPTRRLFIAQQALEPILRSRAEELGADLRYSTEVVSVVDDGEGVTTVIRDKASGQERTVRSRYLVASDGWRSQRRAQLGIETRGQGLLSRSATIYFRADCRELLAGTHLGVIYVLNERLRGFFRFEKSLQSGFLGVATLGDPTRPGALDVSAGFTTDTAVELVRAAIGVPDIDVEIQDVAHWEATAALADRYRGGRIFLAGDAAHVVPPYGGFGGNTGVQDAHNLASKLALVLDGTAGEALLDTYEAERRPVGALTVDQAFSRYIRRIAPEFLDEQTPELVDDFSMELGYRYHSPAVLTEDDDKAVDQAVVGHPREALGRPGSRAPHVALRVDDHDRSVLDLLGRDFVVLAGPAGQVWAEAAERASKELGLPLSAYVVGSDTPVADVEGRFADAYGLSDAGVALVRPDGFIAWRSRDLAEDPEAALTDALRAVLCR fold1_MD_idx003660 test +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSNSAETDVLIVGAGPAGAMSATLLASLGIRSLMINRWRSTSPGPRSHIINQRTMEILRDIGLEESAKSLAVPKEYMGEHVYATSLAGEEFGRIPAWASHPQAHAEHELASPSRYCDLPQLYFEPMVVSEAALRGADVRFLTEYLGHVEDQDGVTARLLDHVSGAEYEVRAKYIIGADGAHSLVAQNAGLPFEGQMGIGDSGSINIEFSADLSSLCEHRKGDMYAMFRAGSGINGVGVAALRMIRPWNKWICVWGYEKSKGTPEITKEEAKKIIHEIIGTDEIPVEVGPISTWTINQQYAVRNTSGRVFCMGDAVHRHTPMGGLGLNTSVQDAYNLAWKLALVLKGTAAPTLLDSYDAERSPVAKQIVERAFKSLSTFPPVFEALSLPPAPTESEMAEALVRLKDASEEGAKRRAALRKAMDATIIGLGGGHGVELNQRYVSRAVFPDGTPDPGFVRDQEFFYQASTRPGAHLPHVWLTENQRRISTLDLCGKGRFTLLTGLSGAAWKHEAEQVSQSLGIELKVCVIGPGQEFVDTYGEYAKISEIGESGALLVRPDMFIAFRAKDASREGLEQLNVAVKSILGRA fold1_MD_idx003676 test +7-ethoxycoumarin Oc1ccccc1-c1ccccc1 MSNSAETDVLIVGAGPAGAMSATLLASLGIRSLMINRWRSTSPGPRSHIINQRTMEILRDIGLEESAKSLAVPKEYMGEHVYATSLAGEEFGRIPAWASHPQAHAEHELASPSRYCDLPQLYFEPMVVSEAALRGADVRFLTEYLGHVEDQDGVTARLLDHVSGAEYEVRAKYIIGADGAHSLVAQNAGLPFEGQMGIGDSGSINIEFSADLSSLCEHRKGDMYYMFRAGSGINGVGVAALRMIRPWNKWICVWGYEKSKGTPEITKEEAKKIIHEIIGTDEIPVEVGPISTWTINQQYAVRNTSGRVFCMGDAVHRHTPMGGLGLNTSVQDAYNLAWKLALVLKGTAAPTLLDSYDAERSPVAKQIVERAFKSLSTFPPVFEALSLPPAPTESEMAEALVRLKDASEEGAKRRAALRKAMDATIIGLGGGHGVELNQRYVSRAVFPDGTPDPGFVRDQEFFYQASTRPGAHLPHVWLTENQRRISTLDLCGKGRFTLLTGLSGAAWKHEAEQVSQSLGIELKVCVIGPGQEFVDTYGEYAKISEIGESGALLVRPDMFIAFRAKDASREGLEQLNVAVKSILGRA fold1_MD_idx003678 test +9beta-pimara-7,15-diene N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSNSAETDVLIVGAGPAGAMSATLLASLGIRSLMINRWRSTSPGPRSHIINQRTMEILRDIGLEESAKSLAVPKEYMGEHVYATSLAGEEFGRIPAWASHPQAHAEHELASPSRYCDLPQLYFEPMVVSEAALRGADVRFLTEYLGHVEDQDGVTARLLDHVSGAEYEVRAKYIIGADGAHSLVAQNAGLPFEGQMGIGDSGSINIEFSADLSSLCEHRKGDMYWMFRAGSGINGVGVAALRMIRPWNKWICVWFYEKSKGTPEITKEEAKKIIHEIIGTDEIPVEVGPISTWTINQQYAVRNTSGRVFCMGDAVHRHTPMGGLGLNTSVQDAYNLAWKLALVLKGTAAPTLLDSYDAERSPVAKQIVERAFKSLSTFPPVFEALSLPPAPTESEMAEALVRLKDASEEGAKRRAALRKAMDATIIGLGGGHGVELNQRYVSRAVFPDGTPDPGFVRDQEFFYQASTRPGAHLPHVWLTENQRRISTLDLCGKGRFTLLTGLSGAAWKHEAEQVSQSLGIELKVCVIGPGQEFVDTYGEYAKISEIGESGALLVRPDMFIAFRAKDASREGLEQLNVAVKSILGRA fold1_MD_idx003679 test +alpha-cedrene C[C@H]1[C@H](N=C(O)/C(=N\OC(C)(C)C(=O)O)c2csc(=N)[nH]2)C(=O)N1S(=O)(=O)O MNVIIKAVVTASTLLMVSFSSFETSAQSPLLKEQIESIVIGKKATVGVAVWGPDDLEPLLINPFEKFPMQSVFKLHLAMLVLHQVDQGKLDLNQTVIVNRAKVLQNTWAPIMKAYQGDEFSVPVQQLLQYSVSHSDNVACDLLFELVGGPAALHDYIQSMGIKETAVVANEAQMHADDQVQYQNWTSMKGAAEILKKFEQKTQLSETSQALLWKWMVETTTGPERLKGLLPAGTVVAHKTGTSGIKAGKTAATNDLGIILLPDGRPLLVAVFVKDSAESSRTNEAIIAQVAQTAYQFELKKLSALSPN fold1_WT_idx003686 test +fad Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C MKKSVDFIGVGTGPFNLSIAALSHQIEELDCLFFDEHPHFSWHPGMLVPDCHMQTVFLKDLVSAVAPTNPYSFVNYLVKHKKFYRFLTSRLRTVSREEFSDYLRWAAEDMNNLYFSHTVENIDFDKKRRLFLVQTSQGEYFARNICLGTGKQPYLPPAVKHMTQSCFHASEMNLRRPDLSGKRITVVGGGQSGADLFLNALRGEWGEAAEINWVSRRNNFNALDEAAFADEYFTPEYISGFSGLEEDIRHQLLDEQKMTSDGITADSLLTIYRELYHRFEVLRKPRNIRLLPSRSVTTLESSGPGWKLLMEHHLDQGRESLESDVVIFATGYRSALPQILPSLMPLITMHDKNTFKVRDDFTLEWSGPKENNIFVVNASMQTHGIAEPQLSLMAWRSARILNRVMGRDLFDLSMPPALIQWRSGT fold1_MD_idx003688 test +vitamin d3 CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)O MRSTLLAFALAVALPAAHTSAAEVPLPQLRAYTVDASWLQPMAPLQIADHTWQIGTEDLTALLVQTPDGAVLLDGGMPQMASHLLDNMKARGVTPRDLRLILLSHAHADHAGPVAELKRRTGAKVAANAESAVLLARGGSDDLHFGDGITYPPANADRIVMDGEVITVGGIVFTAHFMAGHTPGSTAWTWTDTRNGKPVRIAYADSLSAPGYQLQGNPRYPHLIEDYRRSFATVRALPCDVLLTPHPGASNWDYAAGARAGAKALTCKAYADAAEQKFDGQLAKETAGAR fold1_WT_idx003698 test +cholesterol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFAATTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGKRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG fold1_MD_idx003700 test +cholesterol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFAATTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGKRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG fold1_MD_idx003701 test +l-tyrosine CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MMRKSLCCALLLGISCSALATPVSEKQLAEVVANTITPLMKAQSVPGMAVAVIYQGKPHYYTFGKADIAANKPVTPQTLFELGSISKTFTGVLGGDAIARGEISLDDAVTRYWPQLTGKQWQGIRMLDLATYTAGGLPLQVPDEVTDNASLLRFYQNWQPQWKPGTTRLYANASIGLFGALAVKPSGMPYEQAMTTRVLKPLKLDHTWINVPKAEEAHYAWGYRDGKAVRVSPGMLDAQAYGVKTNVQDMANWVMANMAPENVADASLKQGIALAQSRYWRIGSMYQGLGWEMLNWPVEANTVVEGSDSKVALAPLPVAEVNPPAPPVKASWVHKTGSTGGFGSYVAFIPEKQIGIVMLANTSYPNPARVEAAYHILEALQ fold1_WT_idx003703 test +resveratroloside [Zn+2] MKKNTLLKVGLCVGLLGTIQFVSTISSVQASQKVEKTVIKNETGTISISQLNKNVWVHTELGSFNGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFQKRVTDVIITHAHADRIGGIKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQTVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYNILVGGCLVKSTSAKDLGNVADAYVNEWSTSIENVLKRYRNINAVVPGHGEVGDKGLLLHTLDLLK fold1_WT_idx003710 test +ent-cassa-12,15-diene CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MKKNTLLKVGLCVGLLGTIQFVSTISSVQASQKVEKTVIKNETGTISISQLNKNVWVHTELGSFNGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFQKRVTDVIITHAHADRIGGIKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQTVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYNILVGGCLVKSTSAKDLGNVADAYVNEWSTSIENVLKRYRNINAVVPGHGEVGDKGLLLHTLDLLK fold1_WT_idx003711 test +nadph CO[C@@]1(N=C(O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@@H]21 MSKLSVFFIFLFCSIATAAESLPDLKIEKLDEGVYVHTSFEEVNGWGVVPKHGLVVLVNAEAYLIDTPFTAKDTEKLVTWFVERGYKIKGSISSHFHSDSTGGIEWLNSRSIPTYASELTNELLKKDGKVQATNSFSGVNYWLVKNKIEVFYPGPGHTPDNVVVWLPERKILFGGCFIKPYGLGNLGDANIEAWPKSAKLLKSKYGKAKLVVPSHSEVGDASLLKLTLEQAVKGLNESKKPSKPSN fold1_WT_idx003712 test +l-phenylalanine CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C MLLLGLLLLLPLLAGARLLWNWWKLRSLHLPPLAPGFLHLLQPDLPIYLLGLTQKFGPIYRLHLGLQDVVVLNSKRTIEEAMVKKWADFAGRPEPLTYKLVSRNYPDLSLGDYSLLWKAHKKLTRSALLLGIRDSMEPVVEQLTQEFCERMRAQPGTPVAIEEEFSLLTCSNICYLTFGDKIKDDNLMPAYYKCIQEVLKTWSHWSIQIVDVIPFLRFFPNPGLRRLKQAIEKRDHIVEMQLRQHKESLVAGQWRDMMDYMLQGVAQPSMEEGSGQLLEGHVHMAAVDLLIGGTETTANTLSWAVVFLLHHPEIQQRLQEELDHELGPGASSSRVPYKDRARLPLLNATIAEVLRLRPVVPLALPHRTTRPSSISGYDIPEGTVIIPNLQGAHLDETVWERPHEFWPDRFLEPGKNSRALAFGCGARVCLGEPLARLELFVVLTRLLQAFTLLPSGDALPSLQPLPHCSVILKMQPFQVRLQPRGMGAHSPGQSQ fold1_MD_idx003728 test +l-phenylalanine CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C MLLLGLLLLLPLLAGARLLWNWWKLRSLHLPPLAPGFLHLLQPDLPIYLLGLTQKFGPIYRLHLGLQDVVVLNSKRTIEEAMVKKWADFAGRPEPLTYKLVSRNYPDLSLGDYSLLWKAHKKLTRSALLLGIRDSMEPVVEQLTQEFCERMRAQPGTPVAIEEEFSLLTCSIICYLTFGDKIKDDNLMPAYYKCIQEVLKTWSHWSIQIVDVIPFLRFFPNPGLRRLKQAIEKRDHIVEMQLRQHKESLVAGQWRDMMDYMLQGVAQPSMEEGSGQLLEGHVHMAAVDLLISGTETTANTLSWAVVFLLHHPEIQQRLQEELDHELGPGASSSRVPYKDRARLPLLNATIAEVLRLRPVVPLALPHRTTRPSSISGYDIPEGTVIIPNLQGAHLDETVWERPHEFWPDRFLEPGKNSRALAFGCGARVCLGEPLARLELFVVLTRLLQAFTLLPSGDALPSLQPLPHCSVILKMQPFQVRLQPRGMGAHSPGQSQ fold1_MD_idx003729 test +l-tyrosine CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)O MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGDCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGCMLKDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP fold1_WT_idx003738 test +fe2+ CCN1CCN(C(O)=N[C@@H](C(O)=N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGDCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGCMLKDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP fold1_WT_idx003741 test +l-tryptophan CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O MLKVISSLLVYMTASVMAVASPLAHSGEPSGEYPTVNEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEAEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSANVLYGGCAVHELSSTSAGNVADADLAEWPTSVERIQKHYPEAEVVIPGHGLPGGLDLLQHTANVVKAHKNRSVAE fold1_WT_idx003746 test +fe2+ O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O MRKRRMYLVSWLNSSGVLPNSWNEGRGNRARIFDLENYIRSAEIARRGRIDAFFLADAPQLTPNPKVRPEYPFDPIVLAAAITGRVPDIGGIVTASTSFSLPYTLARQIASVNLLSGGRIGWNAVTTANPAVAANYGAAIATHDNRYERAEEFLEVVHGLWNSWKFPWDEAIGPNPNPFGEVMPINHEGKYFKVAGPLNVPLPPYGPPVVVQAGGSDQGKRLASRFGEIIYAFLGSKPAGRRFVAEARAAARAQGRPEGSTLVLPSFVPLIGSTEAEVKRLVAEYEAGLDPAEQRIEALSKQLGIDLERINVDQVLQEKDFNLPKESATPIGILKSMVDVALDEKLSLRQLALRMRLIAGTPDQVADRLIDWWQDEAADGFVINAPLLPDALEIFVDQVVPILQSRGVFPRSYTESTLRERLGLPRNPLG fold1_MD_idx003753 test +tetrahydrobiopterin O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O MRKRRMYLVSWLNSSGVLPNSWNEGRGNRARIFDLENYIRSAEIARRGRIDAFFLADQPQLTPNPKVRPEYPFDPIVLAAAITGRVPDIGGIVTASTSFSLPYTLARQIASVNLLSGGRIGWNAVTTANPAVAANYGAAIATHDNRYERAEEFLEVVHGLWNSWKFPWDEAIGPNPNPFGEVMPINHEGKYFKVAGPLNVPLPPYGPPVVVQAGGSDQGKRLASRFGEIIYAFLGSKPAGRRFVAEARAAARAQGRPEGSTLVLPSFVPLIGSTEAEVKRLVAEYEAGLDPAEARIEALSKQLGIDLERINVDQVLQEKDFNLPKESATPIGILKSMVDVALDEKLSLRQLALRMRLIAGTPDQVADRLIDWWQDEAADGFVINAPLLPDALEIFVDQVVPILQSRGVFPRSYTESTLRERLGLPRNPLG fold1_MD_idx003755 test +tetrahydrobiopterin CCCCCCCCCCCCCCCC(=O)O MSVSVLSPSRLLGDVSGILQAASLLILLLLLIKAVQLYLHRQWLLKALQQFPCPPSHWLFGHIQELQQDQELQRIQKWVETFPSACPHWLWGGKVRVQLYDPDYMKVILGRSDPKSHGSYRFLAPWIGYGLLLLNGQTWFQHRRMLTPAFHYDILKPYVGLMADSVRVMLDKWEELLGQDSPLEVFQHVSLMTLDTIMKCAFSHQGSIQVDRNSQSYIQAISDLNNLVFSRVRNAFHQNDTIYSLTSAGRWTHRACQLAHQHTDQVIQLRKAQLQTEGELEKIKRKRHLDFLDILLLAKMENGSILSDKDLRAEVDTFMFEGHDTTASGISWILYALATHPKHQERCREEIHSLLGDGASITWNHLDQMPYTTMCIKEALRLYPPVPGIGRELSTPVTFPDGRSLPKGIMVLLSIYGLHHNPKVWPNPEVFDPFRFAPGSAQHSHAFLPFSGGSRNCIGKQFAMNELKVATALTLLRFELLPDPTRIPIPIARLVLKSKNGIHLRLRRLPNPCEDKDQL fold1_MD_idx003762 test +cu2+ C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O MFKLLSKLLVYLTASIMAIASPLAFSVDSSGEYPTVSEIPVGEVRLYQIADGVWSHIATRSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEVEGSEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYPEAQFVIPGHGLPGGLDLLKHTTNVVKAHTNRSVVE fold1_WT_idx003772 test +3,4-dihydroxyphenyl propionic acid Cc1onc(-c2ccccc2Cl)c1C(O)=N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O MNKGLHRKRLSKRLLLPMLLCLLAQQTQAVAAEQTKVSDVCSEVTAEGWQEVRRWDKLFESAGVKGSLLLWDQKRSLGLSNNLSRAAEGFIPASTFKLPSSLIALETGAVRDETSRFSWDGKVREIAVWNRDQSFRTAMKYSVVPVYQQLAREIGPKVMAAMVRQLEYGNQDIGGQADSFWLDGQLRITAFQQVDFLRQLHDNKLPVSERSQRIVKQMMLTEASTDYIIRAKTGYGVRRTPAIGWWVGWLELDDNTVYFAVNLDLASASQLPLRQQLVKQVLKQEQLLP fold1_WT_idx003783 test +phenol O=C(O)C1=C(/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MSIKHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVKYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLHCWEPELNEAIPNDERDTTTPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW fold1_WT_idx003786 test +l-tyrosine CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O MSIKHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVKYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLHCWEPELNEAIPNDERDTTTPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW fold1_WT_idx003787 test +4-tert-butylphenol N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O MSNKYRVRKNVLHLTDTEKRDFVRTVLILKEKGIYDRYIAWHGAAGKFHTPPGSDRNAAHMSSAFLPWHREYLLRFERDLQSINPEVTLPYWEWETDAQMQDPSQSQIWSADFMGGNGNPIKDFIVDTGPFAAGRWTTIDEQGNPSGGLKRNFGATKEAPTLPTRDDVLNALKITQYDTPPWDMTSQNSFRNQLEGFINGPQLHNRVHRWVGGQMGVFPTAPNDPVFFLHHANVDRIWAVWQIIHRNQNYQPMKNGPFGQNFRDPMYPWNTTPEDVMNHRKLGYVYDIELRKSKRSS fold1_MD_idx003788 test +3,4-dihydroxyphenyl propionic acid CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(=N)[nH]1 MSIKHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVKYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLHCWEPELNEAIPNDERDTTTPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW fold1_WT_idx003790 test +l-dopa N[C@H](Cc1ccc(O)cc1)C(=O)O MVVRRTVLKAIAGTSVATVFAGKLTGLSAVAADAAPLRVRRNLHGMKMDDPDLSAYREFVGIMKGKDQTQALSWLGFANQHGTLNGGYKYCPHGDWYFLPWHRGFVLMYERAVAALTGYKTFAMPYWNWTEDRLLPEAFTAKTYNGKTNPLYVPNRNELTGPYALTDAIVGQKEVMDKIYAETNYEVFGTSRSVDRSVRPPLVQNSLDPKWVPMGGGNQGILERTPHNTVHNNIGAFMPTAASPRDPVFMMHHGNIDRVWATWNALGRKNSTDPLWLGMKFPNNYIDPQGRYYTQGVSDLLSTEALGYRYDVMPRADNKVVNNARAEHLLALFKTGDSVKLADHIRLRSVLKGEHPVATAVEPLNSAVQFEAGTVTGALGADVGTGSTTEVVALIKNIRIPYNVISIRVFVNLPNANLDVPETDPHFVTSLSFLTHAAGHDHHALPSTMVNLTDTLKALNIRDDNFSINLVAVPQPGVAVESSGGVTPESIEVAVI fold1_MD_idx003791 test +penicillin g N[C@H](Cc1ccc(O)cc1)C(=O)O MVVRRTVLKAIAGTSVATVFAGKLTGLSAVAADAAPLRVRRNLHGMKMDDPDLSAYREFVGIMKGKDQTQALSWLGFANQHGTLNGGYKYCPHGDWYFLPWHRGFVLMYERAVAALTGYKTFAMPYWNWTEDRLLPEAFTAKTYNGKTNPLYVPNRNELTGPYALTDAIVGQKEVMDKIYAETNFEVFGTSRSVDRSVRPPLVQNSLDPKWVPMGGGNQGILERTPHNTVHNNIGAFMPTAASPRDPVFMMHHGNIDRVWATWNALGRKNSTDPLWLGMKFPNNYIDPQGRYYTQGVSDLLSTEALGYRYDVMPRAYNKVVNNARAEHLLALFKTGDSVKLADHIRLRSVLKGEHPVATAVEPLNSAVQFEAGTVTGALGADVGTGSTTEVVALIKNIRIPYNVISIRVFVNLPNANLDVPETDPHFVTSLSFLTHAAGHDHHALPSTMVNLTDTLKALNIRDDNFSINLVAVPQPGVAVESSGGVTPESIEVAVI fold1_MD_idx003792 test +penicillin g CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(=N)[nH]1 MPGVDISFLKKSGRRTMAAAAVIALLGGCGADAGSEPATTAASTTAPSAATDAATAEFAALEQRFGARLGVYAVDTTSGAVVAYRADERFGMASTFKGLACGALLREHPLSSGYFDQVVRYSREEVVSYSPVTETRVDTGMTVAELCHATITVSDNTAGNQILKLLGGPAGFTAFLRSLGDEVSRLDRWETELNEVPPGEERDTTTPAAVAANYRALVLGDVLAEPERAQLRDWLVANTTGDQRIRAGVPAGWTVGDKTGGGSHGGNNDVAVAWTETGDPIVIALLSHRTDPAAKADNALLAEATRAVVTALR fold1_WT_idx003799 test +arachidonate N=C(N)NCCC[C@H](N)C(=O)O MSSKPQSIGVIGAPFSKGQPRGGVEEGPTVLRKAGLLEKLKELECDVKDYGDLSFADNLDDSPFQIVKNPRCVGKASEKLADVVAEVKKTGRISLVLGGDHSLAIGSISGHARVHPDLCVIWVDAHTDINTPLTTKTGNLHGQPVSFLLKELKEKMPEVPGFYWVAPCISAKDIVYIGLRDVDPGEHYILKTLGIKYFSMTEVDKLGIGKVMEETFSYLLGRKKRPIHLSFDVDGLDPSFTPATGTPVQGGLTYREGLYITEEIYKTGLLSGLDIMEVNPSLGKTPEEVTRTVNTTVAITMACFGVAREGNHKPIDYLSPPK fold1_WT_idx003811 test +arachidonate N=C(N)NCCC[C@H](N)C(=O)O MSSKPKPIEIIGAPFSKGQPRGGVEKGPAALRKAGLVEKLKETEYNVRDHGDLAFVDVPNDSPFQIVKNPRSVGKANEQLAAVVAETQKNGTISVVLGGDHSMAIGSISGHARVHPDLCVIWVDAHTDINTPLTTSSGNLHGQPVAFLLKELKGKFPDVPGFSWVTPCISAKDIVYIGLRDVDPGEHYIIKTLGIKYFSMTEVDKLGIGKVMEETFSYLLGRKKRPIHLSFDVDGLDPVFTPATGTPVVGGLSYREGLYITEEIYKTGLLSGLDIMEVNPTLGKTPEEVTRTVNTAVALTLSCFGTKREGNHKPETDYLKPPK fold1_WT_idx003815 test +nadh CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MDTTVPTFSLAELQQGLHQDEFRRCLRDKGLFYLTDCGLTDTELKSAKDLVIDFFEHGSEAEKRAVTSPVPTMRRGFTGLESESTAQITNTGSYSDYSMCYSMGTADNLFPSGDFERIWTQYFDRQYTASRAVAREVLRATGTEPDGGVEAFLDCEPLLRFRYFPQVPEHRSAEEQPLRMAPHYDLSMVTLIQQTPCANGFVSLQAEVGGAFVDLPYRPDAVLVFCGAIATLVTGGQVKAPRHHVAAPRRDQIAGSSRTSSVFFLRPNADFTFSVPLARECGFDVSLDGETATFQDWIGGNYVNIRRTSKA fold1_MD_idx003819 test +nadph N=c1nc(O)c2nc(CNc3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1 MSYSFMSPPNAARFVLSNATVPAVTVVGFTGPSSEGLMKADIVVADGLIKDILPAGTAPAELAKADMRDGMVWPTFADMHTHLDKGHIWERRANPDGSFMGALDAVRSDREANWSAADVRKRMEFSLRAAYAHGTSLIRTHLDSLAPQHRISFEVFSEVREAWKDKIALQAVALFPLDFMVDDAFFADLTTVVREAGGLLGGVTQMNPDIDAQLDKLIRAAAANGLDIDLHVDETEDREVLTLKAIAAAVLRNGFTGKVTAGHCCSLARQDENVAAATIDLVAKAGISIVALPMCNMYLQDRHPGRTPRWRGVTLLHELAAAGVPTAVASDNTRDPFYAYGDLDPVEVFREAVRILHLDHPLDTAARVVTTSPASILGRPDIGRIAVGGPADLVLFSARRWSEFLSRPQSDRVVLRKGKVIDRSLPDYRELDTVIGA fold1_WT_idx003834 test +nadph N=c1nc(O)c2[nH]c(=O)cnc2[nH]1 MSYSFMSPPNAARFVLSNATVPAVTVVGFTGPSSEGLMKADIVVADGLIKDILPAGTAPAELAKADMRDGMVWPTFADMHTHLDKGHIWERRANPDGSFMGALDAVRSDREANWSAADVRKRMEFSLRAAYAHGTSLIRTHLDSLAPQHRISFEVFSEVREAWKDKIALQAVALFPLDFMVDDAFFADLTTVVREAGGLLGGVTQMNPDIDAQLDKLIRAAAANGLDIDLHVDETEDREVLTLKAIAAAVLRNGFTGKVTAGHCCSLARQDENVAAATIDLVAKAGISIVALPMCNMYLQDRHPGRTPRWRGVTLLHELAAAGVPTAVASDNTRDPFYAYGDLDPVEVFREAVRILHLDHPLDTAARVVTTSPASILGRPDIGRIAVGGPADLVLFSARRWSEFLSRPQSDRVVLRKGKVIDRSLPDYRELDTVIGA fold1_WT_idx003835 test +nad+ CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O MDTTVPTFSLAELQQGLHQDEFRRCLRDKGLFYLTDCGLTDTELKSAKDLVIDFFEHGSEAEKRAVTSPVPTMRRGFTGLESESTAQITNTGSYSDYSMCYSMGTADNLFPSGDFERIWTQYFDRQYTASRAVAREVLRATGTEPDGGVEAFLDCEPLLRFRYFPQVPEHRSAEEQPLRMAPHYDLSMVTLIQQTPCANGFVSLQAEVGGAFTDLPYRPDAVLVFCGAIATLVTGGQVKAPRHHVAAPRRDQIAGSSRTSSVFFLRPNADFTFSVPLAREYGFDVSLDGETATFQDWIGGNYVKIRRTSKA fold1_MD_idx003850 test +coenzyme a O=P([O-])([O-])OP(=O)([O-])[O-] GGIAEMSGAEPDVRRITDRLDECGNSTKAFTKGFAVGSAALAGYLLFSSFMEEMSAQLPGKMEFRTVDLAKPEVFTAGLLGAAVVFLFASLAMTAVGRAAQQVVGEVRRQFREHPGIMSGTEKPEYERCVALVATAALRQMVLPGLLPVLAPILIGVVFREIGTLTAQPLLGLECAAGLLMVATITGVLMALFMNNAGGAWDNA fold1_WT_idx003856 test +phosphate [Mg+2] MGRVYYGGVERTYLYRGRILNLALEGRYEIVEHKPAVAVIALREGRMLFVRQMRPAVGLAPLEIPAGLIEPGEDPLEAARRELAEETGLSGDLTYLFSYFVSPGFTDEKTHVFLAENLKEVEAHPDEDEAIEVVWMRPEEALERHQRGEVEFSATGLVGVLYYHAFLRGR fold1_WT_idx003859 test +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKIVLVLYDAGKHAADEEKLYGCTENKLGIANWLKDQGHELITTSDKEGETSELDKHIPDADIIITTPFHPAYITKERLDKAKNLKLVVVAGVGSDHIDLDYINQTGKKISVLEVTGSNVVSVAEHVVMTMLVLVRNFVPAHEQIINHDWEVAAIAKDAYDIEGKTIATIGAGRIGYRVLERLLPFNPKELLYYNYQALPKEAEEKVGARRVENIEELVAQADIVTVNAPLHAGTKGLINKELLSKFKKGAWLVNTARGAICVAEDVAAALESGQLRGYGGDVWFPQPAPKDHPWRDMRNKYGAGNAMTPHYSGTTLDAQTRYAEGTKNILESFFTGKFDYRPQDIILLNGEYVTKAYGKHDKK fold1_MD_idx003888 test +nad+ Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(O)nc1=N MKMIEVVAAIIERDGKILLAQRPAQSDQAGLWEFAGGKVEPDESQRQALVRELREELGIEATVGEYVASHQREVSGRIIHLHAWHVPDFHGTLQAHEHQALVWCSPEEALQYPLAPADIPLLEAFMALRAARPAD fold1_WT_idx003889 test +nad+ Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)nc1O MIVVLVDPRRPTLVPVEAIEFLRGEVQYTEEMPVAVPWSLPAARSAHAGNDAPVLLSSDPNHPAVITRLAAGARLISAPDSQRGERLVDAVAMMDKLRTAGPWESEQTHDSLRRYLLEETYELLDAVRSGSVDQLREELGDLLLQVLFHARIAEDASQSPFTIDDVADTLMRKLGNRAPGVLAGESISLEDQLAQWEAAKASEKARKSVADDVHTGQPALALAQKVIQRAQKAGLPAHLIPDEITSVSVSADVDAENTLRTAVLDFIDRLRCAERAIAVARRGSNVAEQLDVTPLGVITEQEWLAHWPTAVNDSRGGSKKRKGMR fold1_WT_idx003896 test +nad+ O=C[O-] MKIVLVLYDAGKHAADEEKLYGCTENKLGIANWLKDQGHELITTSDKEGETSELDKHIPDADIIITTPFHPAYITKERLDKAKNLKLVVVAGVGSDHIDLDYINQTGKKISVLEVTGSNVVSVAEHVVMTMLVLVRNFVPAHEQIINHDWEVAAIAKDAYDIEGKTIATIGAGRIGYRVLERLLPFNPKELLYYDYQALPKEAEEKVGARRVENIEELVAQADIVTVNAPLHAGTKGLINKELLSKFKKGAWLVNTARGAICVAEDVAAALESGQLRGYGGDVWFPQPAPKDHPWRDMRNKYGAGNAMTPHYSGTTLDAQTRYAEGTVNILESFFTGKFDYRPQDIILLNGEYVTKAYGKHDKK fold1_MD_idx003901 test +nad+ Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MERDGDQAGHGPRHGSAGNGRELESPAAASLLAPMDLGEEPLEKAERARPAKDPNTYKVLSLVLSVCVLTTILGCIFGLKPSCAKEVKSCKGRCFERTFSNCRCDAACVSLGNCCLDFQETCVEPTHIWTCNKFRCGEKRLSRFVCSCADDCKTHNDCCINYSSVCQDKKSWVEETCESIDTPECPAEFESPPTLLFSLDGFRAEYLHTWGGLLPVISKLKNCGTYTKNMRPMYPTKTFPNHYSIVTGLYPESHGIIDNKMYDPKMNASFSLKSKEKFNPLWYKGQPIWVTANHQEVKSGTYFWPGSDVEIDGILPDIYKVYNGSVPFEERILAVLEWLQLPSHERPHFYTLYLEEPDSSGHSHGPVSSEVIKALQKVDRLVGMLMDGLKDLGLDKCLNLILISDHGMEQGSCKKYVYLNKYLGDVNNVKVVYGPAARLRPTDVPETYYSFNYEALAKNLSCREPNQHFRPYLKPFLPKRLHFAKSDRIEPLTFYLDPQWQLALNPSERKYCGSGFHGSDNLFSNMQALFIGYGPAFKHGAEVDSFENIEVYNLMCDLLGLIPAPNNGSHGSLNHLLKKPIYNPSHPKEEGFLSQCPIKSTSNDLGCTCDPWIVPIKDFEKQLNLTTEDVDDIYHMTVPYGRPRILLKQHHVCLLQQQQFLTGYSLDLLMPLWASYTFLRNDQFSRDDFSNCLYQDLRIPLSPVHKCSYYKSNSKLSYGFLTPPRLNRVSNHIYSEALLTSNIVPMYQSFQVIWHYLHDTLLQRYAHERNGINVVSGPVFDFDYDGRYDSLEILKQNSRVIRSQEILIPTHFFIVLTSCKQLSETPLECSALESSAYILPHRPDNIESCTHGKRESSWVEELLTLHRARVTDVELITGLSFYQDRQESVSELLRLKTHLPIFSQED fold1_WT_idx003905 test +d-glyceraldehyde 3-phosphate O=C[O-] MKIVLVLYDAGKEAADEEKLYGCTENKLGIANWLKDQGHELITTSDKEGETSELDKHIPDADIIITTPFHPAYITKERLDKAKNLKLVVVAGVGSDHIDLDYINQTGKKISVLEVTGSNVVSVAEHVVMTMLVLVRNFVPAHEQIINHDWEVAAIAKDAYDIEGKTIATIGAGRIGYRVLERLLPFNPKELLYYDYQALPKEAEEKVGARRVENIEELVAQADIVTVNAPLHAGTKGLINKELLSKFKKGAWLVNTARGAICVAEDVAAALESGQLRGYGGDVWFPQPAPKDHPWRDMRNKYGAGNAMTPHYSGTTLDAQTRYAEGTKNILESFFTGKFDYRPQDIILLNGEYVTKAYGKHDKK fold1_MD_idx003912 test +d-glyceraldehyde 3-phosphate O=[N+]([O-])c1ccc(OP(=O)(O)Oc2ccc([N+](=O)[O-])cc2)cc1 MSFRFGQHLIKPSVVFLKTELSFALVNRKPVVPGHVLVCPLRPVERFRDMSPEEVADLFQAAQRVGTVVEKHFQGTSLTFSMQDGPEAGQTVKHVHVHILPRKAGDFHRNDSIYDALEKHDREDKDSPALWRSEEEMAAEAAALRVYFQ fold1_WT_idx003913 test +3-phospho-d-glyceroyl phosphate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MTKEEIADKKRKVVDEEVIEKKKSKKHKKDKKDKKEKKDKKHKKHKKEKKGEKEVEVPEKESEKKPEPTSAVASEFYVQSEALTSLPQSDIDEYFKENEIAVEDSLDLALRPLLSFDYLSLDSSIQAEISKFPKPTPIQAVAWPYLLSGKDVVGVAETGSGKTFAFGVPAISHLMNDQKKRGIQVLVISPTRELASQIYDNLIVLTDKVGMQCCCVYGGVPKDEQRIQLKKSQVVVATPGRLLDLLQEGSVDLSQVNYLVLDEADRMLEKGFEEDIKNIIRETDASKRQTLMFTATWPKEVRELASTFMNNPIKVSIGNTDQLTANKRITQIVEVVDPRGKERKLLELLKKYHSGPKKNEKVLIFALYKKEAARVERNLKYNGYNVAAIHGDLSQQQRTQALNEFKSGKSNLLLATDVAARGLDIPNVKTVINLTFPLTVEDYVHRIGRTGRAGQTGTAHTLFTEQEKHLAGGLVNVLNGANQPVPEDLIKFGTHTKKKEHSAYGSFFKDVDLTKKPKKITFD fold1_WT_idx003917 test +glycerate 1,3-bisphosphate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MDIFRVLTRGASVKKESGPKAKAADYSVINGNDENHKEDNNESQIVKELDFFRNKRIISKVEDDREKTTENDSPNKEEKSGNDDGLIKPVITNTVEASALRKSYKGNVSGIDIPLPIGSFEDLISRFSFDKRLLNNLIENGFTEPTPIQCECIPVALNNRDVLACGPTGSGKTLAFLIPLVQQIIDDKQTAGLKGLIISPTKELANQIFIECFKLSYKIFLEKKRPLQVALLSKSLGAKLKNKVVSDKKYDIIISTPLRLIDVVKNEALDLSKVKHLIFDEADKLFDKTFVEQSDDILSACREPSLRKAMFSATIPSNVEEIAQSIMMDPVRVIIGHKEAANTNIEQKLIFCGNEEGKLIAIRQLVQEGEFKPPIIIFLESITRAKALYHELMYDRINVDVIHAERTALQRDRIIERFKTGELWCLICTDVLARGIDFKGVNLVINYDVPGSSQAYVHRIGRTGRGGRSGKAITFYTKQDSVAIKPIINVMKQSGCEVSEWMDKMAKMTRKEKESIKNGKAHKERKQITTVPKMDKAKRRRQQEMIAASKRRKNEELSKKHFSK fold1_WT_idx003919 test +4-aminobutanal O=C(O)C(=O)/C=C/C=C(\O)c1ccc(Cl)cc1 MTELSESTTSKFVTINEKGLSNFRIHLNDAGQGEAVIMLHGGGPGAGGWSNYYRNIGPFVAAGYRVILPDAPGFNKSDAVVMDEQRGLVNARAVKGMMDALGIDKAHLVGNSMGGAGALNFALEYPERTGKVILMGPGGLGASLFNPMPMEGIKLLFKLYAEPSLETLKQMLNVFMFDQSLITDELLQGRWANIQRNPEHLKNFILSAQKVPLSAWDVSPRLGEIKAKTLVTWGRDDRFVPLDHGLKLVANMPDAQLHVFPRCGHWAQWEHADAFNRLTLDFLANG fold1_WT_idx003929 test +propanal O=Cc1ccccn1 MTKKIKCALIGPGNIGTDLLAKLQRSPVLEPIWMVGIDPESDGLKRAREMGIKTTADGVDGLIPHMQADGVQIVFDATSAYVHADNSRKVNALGALMIDLTPAAIGPFCVPTVNLKEHVGKGEMNVNMVTCGGQATIPMVAAVSRVQPVAYGEIVATVSSKSAGPGTRKNFDEFTRTTAGAVEKVGGAKKGKAIIILNPAEPPLIMRDTVHCLLESEPDQAKITESIHAMIKEVQKYVPGYKLVNGPVFDGLRVSVYLEVEGLGDYLPKYAGNLDIMTAAAARTAEMFAEEILAGQLTLQPVHA fold1_MD_idx003940 test +nad+ CC=O MTKKIKCALIGPGNIGTDLLAKLQRSPVLEPIWMVGIDPESDGLKRAREMGIKTTADGVDGLIPHMQADGVQIVFDATSAYVHADNSRKVNALGALMIDLTPAAIGPFCVPTVNLKEHVGKGEMNVNMVTCGGQATIPMVAAVSRVQPVAYGEIVATVSSKSAGPGTRKNIDEFTRTTAGAVEKVGGAKKGKAIIILNPAEPPLIMRATVHCLLESEPDQAKITESIHAMIKEVQKYVPGYKLVNGPVFDGLRVSVYLEVEGLGDYLPKYAGNLDIMTAAAARTAEMFAEEILAGQLTLQPVHA fold1_MD_idx003942 test +nadp+ Cc1ncc(COP(=O)(O)O)c(C=O)c1O MAGQTIIVSGLNPAAILQSTIGGGASPTAAAAENGTRKVIPLSRDALQDFMLSIITQKLQDEKQPFYVLDLGEVVSLMDQWKSSLPNIRPFYAVKCNPEPSFLSILSAMGSNFDCASRAEIEYVLALGISPDRIVFANPCKPESDIIFAAKVGVNLTTYDSEDEVYKIRKHHPKSELLPRIKPMFDGNARCPMGPKYGALPEEVEPLLRAAQAARLTVSGVSFHIGSGDADSNAYLGAIAAAKEVFETAAKLGMSKMTVLDVGGGFTSGHQFTTAAVAVKSALKQHFDDEPELTIIAEPGRFFAETAFTLATTVIGKRVRGELREYWINDGLYGSMNCVLYDHATVNATPLAVLSNRTNVTCGGSKTFPTTVFGPTCDALDTVLRDYQLPELQVNDWLVFPNMGAYTKAAGSNFNGFNTSTIVTHLAYTYPS fold1_WT_idx003947 test +nad+ O=C(O)CCC(=O)C(=O)O MQNSALKAWLDSSYLSGANQSWIEQLYEDFLTDPDSVDANWRSTFQQLPGTGVKPDQFHSQTREYFRRLAKDASRYSSTISDPDTNVKQVKVLQLINAYRFRGHQHANLDPLGLWQQDKVADLDPSFHDLTEADFQETFNVGSFASGKETMKLGELLEALKQTYCGPIGAEYMHITSTEEKRWIQQRIESGRATFNSEEKKRFLSELTAAEGLERYLGAKFPGAKRFSLEGGDALIPMLKEMIRHAGNSGTREVVLGMAHRGRLNVLVNVLGKKPQDLFDEFAGKHKEHLGTGDVKYVMGFSSDFQTDGGLVHLALAFNPSHLEIVSPVVIGSVRARLDRLDEPSSNKVLPITIHGDAAVTGQGVVQETLNMSKARGYEVGGTVRIVINNQVGFTTSNPLDARSTPYCTDIGKMVQAPIFHVNADDPEAVAFVTRLALDFRNTFKRDVFIDLVCYRRHGHNEADEPSATQPLMYQKIKKHPTPRKIYADKLEQEKVATLEDATEMVNLYRDALDAGDCVVAEWRPMNMHSFTWSPYLNHEWDEEYPNKVEMKRLQELAKRISTVPEAVEMQSRVAKIYGDRQAMAAGEKLFDWGGAENLAYATLVDEGIPVRLSGEDSGRGTFFHRHAVIHNQSNGSTYTPLQHIHNGQGAFRVWDSVLSEEAVLAFEYGYATAEPRTLTIWEAQFGDFANGAQVVIDQFISSGEQKWGRMCGLVMLLPHGYEGQGPEHSSARLERYLQLCAEQNMQVCVPSTPAQVYHMLRRQALRGMRRPLVVMSPKSLLRHPLAVSSLEELANGTFLPAIGEIDELDPKGVKRVVMCSGKVYYDLLEQRRKNNQHDVAIVRIEQLYPFPHKAMQEVLQQFAHVKDFVWCQEEPLNQGAWYCSQHHFREVIPFGASLRYAGRPASASPAVGYMSVHQKQQQDLVNDALNVE fold1_MD_idx003956 test +nad+ NCCCC[C@H](N)C(=O)O MGDHDVALCHVSRYNHANYWAFVPLPTVSDDTGCDSLHHDSASERIRMAPPASASKAGAAEERLHPYERRLLDQYQIHLQPANRNPLSRADSAAGREETAQTPAQVQMVPVVAVADSTSDQHASVASSQDLVDLFFLEGSQAVDGLCFSPYPIYGWRTAEERRAAVCEVFKTYNVVTRLPASPAALAAAQRRYSRHRHSAIAPINKSAIETREQYWRRLSNLYTQKGVKDAASAADAAATTATNGAVPAAPAYEPEDPFYIIDLGRVVEQMARWRHELPMVRPYFAVKSNPQPAVLEVLSALGAGFDCASKEEIHMVLGRQLVASPDDIIFANPCKQLGDLREAQACGVTYVTVDNPLEMEKISRLMPSAHAIIRIKTNDSKAQCSFSTKFGAPLEDVEGLLEAARQFNVTVCGVSFHVGSGNDDQSAYVSAVRDAYQVFQQAVQYGFKCTILDIGGGFPGTEVVEGSGNTSFEAIARTIRPVLAELFGGGDVTIISEPGRYFTAASHALLMNVFASRTLRLSDVEVSRQAFQSVVSMDEPEEYQYYVNDGLYHSFNCILFDHAHPTLLLLNDGDGADGVESGTEAAAVCSEEEGETSLSGPLANDPLFMSAWDRRRSFARRPLRITTIFGPTCDSMDCILKKQPFPEMKLGDWLLVPDMGSYTTAAAGFFNGFATRRLEWVSSVDLCARPRPVYTREGNTLRCVSE fold1_WT_idx003959 test +acetaldehyde NCCCC[C@H](N)C(=O)O MRKEPYDFPLDDYISREEFNKIKKFSRDKETPFLIVDLQKIERSYDELVEHMPFAKIHYAVKANPLDKVVLALKRKGSNFDVATIYELDQLIRLGVEPERISYGNTIKKEKDIAYAYDNGVRLFVTDSESDLKKLARRAPGSRVFFRILTESDGADWPLSRKFGSHPDLIYKLILKAEKLGLEPYGLSFHVGSQQRDIGQWDNAIAKCKYLFEAVAEKGIHLKMINLGGGFPAKYQSQAHDLETYAHEIRRFLHEDFGEELPEILIEPGRSLVADAGIIVSEVIMIAKKARFNQYKWVYLDIGKFGGLIETLDECIKYPIFCDKKGCAEEVILAGPTCDSMDILYEHHKYSFPHTMRDGNRVYIFTTGAYTQSYSSICFNGFPPLKAYVI fold1_WT_idx003963 test +acetaldehyde NCCCC[C@H](N)C(=O)O MATQRIRDFLAKHRSEGPCLIVDLDIIRENYLNFEKALPQSRIFYAIKANPAPEILNLLASLGSSFDAASVAEIEMALKAGATSDRISFGNTIKKERDIAQAYALGISLYAVDCVEEVEKIARAAPGVRVFCRVLTDGKGAEWPLSRKFGCVPAMAVDVLRRAHQLGLQAYGVSFHVGSQQTDLSAWDRALSDAATVFRHLEHEGISLKLVNMGGGFPTRYLKDVPTTQAYGTVVFDSLKKYFGNRIPETIIEPGRGMVGNAGVIRTEVVLISKKADNDNIRWVYLDVGKFNGLTETMDEAIRYPIETPHDDKAMEPCILAGPTCDSADVLYEKTPYLLPLSLTVGDELLIHGTGAYTATYASVAFNGFEPLPSYVI fold1_WT_idx003965 test +acetaldehyde Cc1ncc(COP(=O)(O)O)c(C=O)c1O MMEYWIRRALEVVKTPFLLFDLSVVEKKYLEMKAALKKADIYYAVKANSHPRIISLLARLGSNFDVASKGEIEKLLALGVDGKRMSFGNTIKREEDIAFAYKNGIRLFAVDSEMEVEKVAINAPGSFVFVRVETDGADADWPLSRKFGTNPEHALQLLSYASKMKLIPAGLSFHVGSQNLNPESWKKAIEIAGRVFKKAMRSGLNLFLLNVGGGFPVQHTKPIPSMEEIGKAIEEAIDENLWFVHNLKVIAEPGRYMVGEAGWLVTKVLLKSERSGEKWVYIDAGVFHGLAETIQNFEYEIRVLGKEREELEEYHLAGPTCDSVDVIYDRIFLPKSITLNDLVCFINAGAYTVEYNTRFNGIEPPKMVFIEELTEISIEEKIKTRVLD fold1_WT_idx003966 test +propanal N=C(N)NCCC[C@H](N)C(=O)O MSEREVLQKINSPEGKEDRIIGKHVFGNLYDIDAERLNDKEFLEKLVLEAVDIAHMKLVEIKAWSFGGKKGGVSVIALVEESHIALHTWNEYNYATLDVYTCGEDSDPQSAFAHIVNALNPKRYQMFYADRSSQ fold1_WT_idx003970 test +propanal N[C@H](CCC[C@H](N)C(=O)O)C(=O)O MDYFNYQDDGQLWAEEVSLTSLAEQYGTPLYVYSRATLERHWHAFDRSVEGHPHLVCYAVKANSNLGVLNTLARLGSGFDIVSGGELERVLAAGGDPRKVVFSGVGKTEAEMRRALELNIKCFNVESEPELERLNRVAGELGVKAPISLRINPDVDAQTHPYISTGLRDNKFGIAFDRAPAVYQFAQSLANLNVQGIDCHIGSQLTAIEPFIDATDRLLALIDDLKEQGINIRHLDVGGGLGVVYRNELPPQPSEYAKALLGRLENHQDLELIFEPGRAIAANAGVLLTKVEFLKHTEHKNFAIIDAAMNDLMRPALYQAWQDIVPVQPRQGEAVTYDLVGPICETGDFLGKDRSLVLAENDLLAVRSAGAYGFVMSSNYNTRVRAAEVMVDGKQHYLVRQREELRSLWELEHILPE fold1_WT_idx003974 test +propanal O=CCCC(=O)O MTMMTATQALSVNPATGQTLAAMPWANAQEIEHALSLAASGFKKWKMTSVAQRAQTLRDIGQALRAHAEEMAQCITREMGKPIKQARAEVTKSAALCDWYAEHGPAMLNPEPTLVENQQAVIEYRPLGVILAIMPWNFPLWQVLRGAVPILLAGNSYLLKHAPNVTGCAQMIARILAEAGTPAGVYGWVNANNEGVSQMINDPRIAAVTVTGSVRAGAAIGAQAGAALKKCVLELGGSDPFIVLNDADLELAVKAAVAGRYQNTGQVCAAAKRFIVEEGIAQAFTDRFVAAAAALKMGDPLVEENDLGPMARFDLRDELHQQVQASVAEGARLLLGGEKIAGEGNYYAATVLADVTPDMTAFRQELFGPVAAITVAKDAAHALALANDSEFGLSATIFTADDTLAAEMAARLECGGVFINGYSASAARVAFGGVKKSGFGRELSHFGLHEFCNVQTVWKNRV fold1_MD_idx003975 test +propanal N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MTMMTATQALSVNPATGQTLAAMPWANAQEIEHALSLAASGFKKWKMTSVAQRAQTLRDIGQALRAHAEEMAQCITREMGKPIKQARAEVTKSAALCDWYAEHGPAMLNPEPTLVENQQAVIEYRPLGVILAIMPWNFPLWQVLRGAVPILLAGNSYLLAHAPNVTGCAQMIARILAEAGTPAGVYGWVNANNEGVSQMINDPRIAAVTVTGSVRAGAAIGAQAGAALKKCVLELGGSDPFIVLNDADLELAVKAAVAGRYQNTGQVCAAAKRFIVEEGIAQAFTDRFVAAAAALKMGDPLVEENDLGPMARFDLRDELHQQVQASVAEGARLLLGGEKIAGEGNYYAATVLADVTPDMTAFRQELFGPVAAITVAKDAAHALALANDSEFGLSATIFTADDTLAAEMAARLECGGVFINGYSASDARVAFGGVKKSGFGRELSHFGLHEFCNVQTVWKNRV fold1_MD_idx003981 test +nad+ N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MSENLQLSAEEMRQLGYQAVDLIIDHMNHLKSKPVSETIDSDILRNKLTESIPENGSDPKELLHFLNRNVFNQITHVDHPHFLAFVPGPNNYVGVVADFLASGFNVFPTAWIAGAGAEQIELTTINWLKSMLGFPDSAEGLFVSGGSMANLTALTVARQAKLNNDIENAVVYFSDQTHFSVDRALKVLGFKHHQICRIETDEHLRISVSALKKQIKEDRTKGKKPFCVIANAGTTNCGAVDSLNELADLCNDEDVWLHADGSYGAPAILSEKGSAMLQGIHRADSLTLDPHKWLFQPYDVGCVLIRNSQYLSKTFRMMPEYIKDSETNVEGEINFGECGIELSRRFRALKVWLSFKVFGVAAFRQAIDHGIMLAEQVEAFLGKAKDWEVVTPAQLGIVTFRYIPSELASTDTINEINKKLVKEITHRGFAMLSTTELKEKVVIRLCSINPRTTTEEMLQIMMKIKALAEEVSISYPCVAE fold1_WT_idx003982 test +nad+ O=CCCC(=O)O MTMMTATQALSVNPATGQTLAAMPWANAQEIEHALSLAASGFKKWKMTSVAQRAQTLRDIGQALRAHAEEMAQCITREMGKPIKQARAEVTKSAALCDWYAEHGPAMLNPEPTLVENQQAVIEYRPLGVILAIMPWNAPLWQVLRGAVPILLAGNSYLLKHAPNVTGCAQMIARILAEAGTPAGVYGWVNANNEGVSQMINDPRIAAVTVTGSVRAGAAIGAQAGAALKKCVLELGGSDPFIVLNDADLELAVKAAVAGRYQNTGQVCAAAKRFIVEEGIAQAFTDRFVAAAAALKMGDPLVEENDLGPMARFDLRDELHQQVQASVAEGARLLLGGEKIAGEGNYYAATVLADVTPDMTAFRQELFGPVAAITVAKDAAHALALANDSEFGLSATIFTADDTLAAEMAARLECGGVFINGYSASDARVAFGGVKKSGFGRELSHFGLHEFCNVQTVWKNRV fold1_MD_idx003984 test +nad+ C[C@@](O)(CCOP(=O)(O)OP(=O)(O)O)CC(=O)O MTVYTASVTAPVNIATLKYWGKRDTKLNLPTNSSISVTLSQDDLRTLTSAATAPEFERDTLWLNGEPHSIDNERTQNCLRDLRQLRKEMESKDASLPTLSQWKLHIVSENNFPTAAGLASSAAGFAALVSAIAKLYQLPQSTSEISRIARKGSGSACRSLFGGYVAWEMGKAEDGHDSMAVQIADSSDWPQMKACVLVVSDIKKDVSSTQGMQLTVATSELFKERIEHVVPKRFEVMRKAIVEKDFATFAKETMMDSNSFHATCLDSFPPIFYMNDTSKRIISWCHTINQFYGETIVAYTFDAGPNAVLYYLAENESKLFAFIYKLFGSVPGWDKKFTTEQLEAFNHQFESSNFTARELDLELQKDVARVILTQVGSGPQETNESLIDAKTGLPKE fold1_WT_idx003988 test +nad+ O=CCCO MANVTYTDTQLLIDGEWVDAASGKTIDVVNPATGKPIGRVAHAGIADLDRALAAAQSGFEAWRKVPAHERAATMRKAAALVRERADAIAQLMTQEQGKPLTEARVEVLSAADIIEWFADEGRRVYGRIVPPRNLGAQQTVVKEPVGPVAAFTPWNFPVNQVVRKLSAALATGCSFLVKAPEETPASPAALLRAFVDAGVPAGVIGLVYGDPAEISSYLIPHPVIRKVTFTGSTPVGKQLASLAGLHMKRATMELGGHAPVIVAEDADVALAVAAAGGAKFRNAGQVCISPTRFLVHNSIRDEFTRALVKHAEGLKVGNGLEEGTTLGALANPRQLTRMASVIDNARKVGASIETGGERIGSEGNFFAPTVIANVPLDADVFNNEPFGPVAAIRGFDKLEEAIAEANRLPFGLAGYAFTRSFANVHLLTQRLEVGMLWINQPPEAWPEMPFGGVKDSGYGSEGGPEALEPYLVTKSVTVMAV fold1_MD_idx003992 test +propanal O=CCP(=O)(O)O MTNAEVTIAVRHEPMRIAGRLVDTDDRVEVRYPWNDTVVGTVPAGRAEHAREAFAIAAAYQPKLTRYERQKILLATAEALAARKEEISDVITLELGISKADSLYEVGRAFDVFTLAGQMCIRDDGEIFSCDLTPHGKARKIFTMREPLTAISAITPFNHPLNMVAHKVAPAIATNNCVVVKPTELTPMTALLLADILYEAGLPPEMLSVVTGWPADIGMEMITNPHVDLVTFTGSVPVGKLIAANAHYKRQVLELGGNDPLIILNDLSDDDLARAADLAVAGATKNSGQRCTAVKRILCQESVADRFVPLVLERAKRLRFGDPMDRSTDLGTVIHEKAAALFEERVMRAAEEGADILYHPGRSGALLPPIVVDRVPHQSDLVLEATFGPIIPIVRVPDDDDATITLSNSTAFGLSSGVCTNDYRRMQKYIAGLKVGTVNIWEVPGYRIEMSPFGGIKDSGNGYKEGVIEAMKSFTNVKTFSLPWP fold1_MD_idx004011 test +acetaldehyde CCCCC(=O)C(=O)[O-] MASVHGTTYELLRRQGIDTVFGNPGSNELPFLKDFPEDFRYILALQEACVVGIADGYAQASRKPAFINLHSAAGTGNAMGALSNAWNSHSPLIVTAGQQTRAMIGVEALLTNVDAANLPRPLVKWSYEPASAAEVPHAMSRAIHMASMAPQGPVYLSVPYDDWDKDADPQSHHLFDRHVSSSVRLNDQDLDILVKALNSASNPAIVLGPDVDAANANADCVMLAERLKAPVWVAPSAPRCPFPTRHPCFRGLMPAGIAAISQLLEGHDVVLVIGAPVFRYHQYDPGQYLKPGTRLISVTCDPLEAARAPMGDAIVADIGAMASALANLVEESSRQLPTAAPEPAKVDQDAGRLHPETVFDTLNDMAPENAIYLNESTSTTAQMWQRLNMRNPGSYYFCAAGGLGFALPAAIGVQLAEPERQVIAVIGDGSANYSISALWTAAQYNIPTIFVIMNNGTYGALRWFAGVLEAENVPGLDVPGIDFRALAKGYGVQALKADNLEQLKGSLQEALSAKGPVLIEVSTVSPVK fold1_WT_idx004015 test +p-nitrophenyl acetate CC(C)C=O MEKSMVFHVLLVLQLCVHLQSEVQSLATPSEHDFSYSKSVVNATDLPQEEVYDYIVVGGGTAGCPLAATLSLNYSVLVLERGSFPTSYPNVLTQDGFIYNLQQEDDGETPVQRVMSEDGIPTVRGRILGGTSIINAGVYARASISFFSQSGVEWDMDLVNATYEWIEDTIVYKPNAFAWQTVTQQAFLEAGVLPDNGFSLDHVLGTRITGSTFDNNGTRHAADELLNKGDLDNLRVAVHANVEKILISSTFESNLSARGVIFKDSNGTSHRAYVRNQGEVILSAGTMGTPQLLLLSGVGPESYLSSLGIPVVIDHPYVGHFLYDNPRNFINILPPNPVEGSIVTALGIRNNFWQCSISGGPLTVPPYSFFPSQSYPLPNSTFVHIPNKVPGPLSHGFLTLNSSNDVTVGPNVIFNYYSNATDLAHCVSGMKQFGDLLRTDAFEPYKTQDLPGVEGFTFLGVPFPNNQTYDALETFCNDSLASYWHYHGGCIVGKVVDGGLRVRGIDALRVVDSSTFPVTPASHPTGFYLMLGRYMGLQILQERSPWAGISSA fold1_WT_idx004027 test +acetaldehyde CCCCCC=O MAAKKVFGSAEASNLVTELRRSFDDGVTRGYEWRVTQLKKLMIICDNHEPEIVAALRDDLGKPELESSVYEVSLLRNSIKLALKQLKNWMAPEKAKTSLTTFPASAEIVSEPLGVVLVISAWNYPFLLSIDPVIGAISAGNAVVLKPSTLAPASSALLTKLLEQYLDPSAVRVVEGARTETSALLEQKWDKIFYTGSSKVGRVIMAAAAKHLTPVVLELGGKSPVVVDSDTDLKVTVRRIIVGKWGCNNGQACVSPDYILTTKEYAPKLIDAMKLELEKFYGKNPIESKDMSRIVNSNHFDRLSKLLDEKEVSDKIVYGGEKDRENLKIAPTILLDVPLDSLIMSEEIFGPLLPILTLNNLEESFDVIRSRPKPLAAYLFTHNKKLKERFAATVSAGGIVVNDIAVHLALHTLPFGGVGESGMGAYHGKFSFDAFSHKKAVLYRSLFGDSAVRYPPYSRGKLRLLKALVDSNIFDLFKVLLGLA fold1_MD_idx004028 test +acetaldehyde CC(C)(C)C=O MEKSMVFHVLLVLQLCVHLQSEVQSLATPSEHDFSYSKSVVNATDLPQEEVYDYIVVGGGTAGCPLAATLSLNYSVLVLERGSFPTSYPNVLTQDGFIYNLQQEDDGETPVQRVMSEDGIPTVRGRILGGTSIINAGVYARASISFFSQSGVEWDMDLVNATYEWIEDTIVYKPNAFAWQTVTQQAFLEAGVLPDNGFSLDHVLGTRITGSTFDNNGTRHAADELLNKGDLDNLRVAVHANVEKILISSTFESNLSARGVIFKDSNGTSHRAYVRNQGEVILSAGTMGTPQLLLLSGVGPESYLSSLGIPVVIDHPYVGHFLYDNPRNFINILPPNPVEGSIVTALGIRNNFWQCSISGGPLTVPPYSFFPSQSYPLPNSTFVHIPNKVPGPLSHGFLTLNSSNDVTVGPNVIFNYYSNATDLAHCVSGMKQFGDLLRTDAFEPYKTQDLPGVEGFTFLGVPFPNNQTYDALETFCNDSLASYWHYHGGCIVGKVVDGGLRVRGIDALRVVDSSTFPVTPASHPTGFYLMLGRYMGLQILQERSPWAGISSA fold1_WT_idx004028 test +formaldehyde N/C(=C/C=C\C=O)C(=O)O MAGTNALLMLENFIDGKFLPCSSYIDSYDPSTGEVYCRVPNSGKDEIEAAVKAAREAFPSWSSRSPQERSRVLNQVADLLEQSLEEFAQAESKDQGKTLALARTMDIPASVQNFRFFASSSLHHTSECTQMDHLGCMHYTVRAPVGVAGLISPWNLPLYLLTWKIAPAMAAGNTVIAKPSELTSVTAWMLCKLLDKAGVPPGVVNIVFGTGPRVGEALVSHPEVPLISFTGSQPTAERITQLSAPHCKKLSLELGGKNPAIIFEDANLDECIPATVRSSFANQGEICLCTSRIFVQKSIYSEFLKRFVEATRKWKVGIPSDPLVSIGALISKAHLEKVRSYVKRALAEGAQIWCGEGVDKLSLPARNQAGYFMLPTVITDIKDESCCMTEEIFGPVTCVVPFDSEEEVIERANNVKYGLAATVWSSNVGRVHRVAKKLQSGLVWTNCWLIRELNLPFGGMKSSGIGREGAKDSYDFFTEIKTITVKH fold1_MD_idx004035 test +formaldehyde [C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+3] MSKIFDFVKPGVITGDDVQKVFQVAKENNFALPAVNCVGTDSINAVLETAAKVKAPVIVQFSNGGASFIAGKGVKSDVPQGAAILGAISGAHHVHQMAEHYGVPVILHTDHCAKKLLPWIDGLLDAGEKHFAATGKPLFSSHMIDLSEESLQENIEICSKYLERMSKIGMTLEIELGCTGGEEDGVDNSHMDASALYTQPEDVDYAYTELSKISPRFTIAASFGNVHGVYKPGNVVLTPTILRDSQEYVSKKHNLPHNSLNFVFHGGSGSTAQEIKDSVSYGVVKMNIDTDTQWATWEGVLNYYKANEAYLQGQLGNPKGEDQPNKKYYDPRVWLRAGQTSMIARLEKAFQELNAIDVL fold1_WT_idx004035 test +acetaldehyde O=P(O)(O)OC[C@H]1OC(O)(COP(=O)(O)O)[C@@H](O)[C@H]1O MPLCTLRQMLGEARKHKYGVGAFNVNNMEQIQGIMKAVVQLKSPVILQCSRGALKYSDMIYLKKLCEAALEKHPDIPICIHLDHGDTLESVKMAIDLGFSSVMIDASHHPFDENVRITKEVVAYAHARGVSVEAELGTLGGIEEDVQNTVQLTEPQDAKKFVELTGVDALAVAIGTSHGAYKFKSESDIRLAIDRVKTISDLTGIPLVMHGSSSVPKDVKDMINKYGGKMPDAVGVPIESIVHAIGEGVCKINVDSDSRMAMTGAIRKVFVEHPEKFDPRDYLGPGRDAITEMLIPKIKAFGSAGHAGDYKVVSLEEAKAWYK fold1_WT_idx004036 test +butanal COc1cc(C=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)O)ccc1O MPAAAPAPTAANTTSSGSGQTVCVTGAGGFIASWIVKLLLERGYTVRGTVRNPDDSKNSHLKEWEGAEERLTLHKVDLLDLESVKAVINGCDGIIHTASPVTDNPEEMVEPAVNGAKNVIIAAAEAKVRRVVFTSSIGAVYMDPSRNIDEVVDESCWSNLEYCKNTKNWYCYGKAVAEQAAWDEAKARGVDLVVVNPVLVLGPLLQSTMNASTIHILKYLTGSAKTYANATQAYVHVKDVALAHVLVYEIPSASGRYLCSESSLHRGELVEILAKYFPEYPIPTKCSDEKNPRAKAYTFSNKRLKDLGLEFTPVHQCLYDTVKSLQDKGHLPLPTK fold1_MD_idx004038 test +nadp+ O=C[C@H](O)COP(=O)(O)O MPLVSMTEMLNKAKAEGYAVGQFNLNNLEFTQAILLAAEEEKSPVILGVSEGAGRYMGGFKTVVNMVKGLMEDYKITVPVAIHLDHGSSFEKCKEVIDAGFTSVMIDASHHPFEENVEVTKKVVEYAHARGVSVEAELGTVGGQEDDVIADGVIYADPKECEELVKRTGIDCLAPALGSVHGPYKGEPNLGFKEMEEIGRITGVPLVLHGGTGIPTKDIQRAISLGTAKINVNTENQIASAKKVREVLAENPNMYDPRKYLGPARDAIKETVIGKMREFGSSGKA fold1_WT_idx004041 test +feruloyl-coa O=CC[C@H](O)[C@H](O)CO MTDLKASSLRALKLMDLTTLNDDDTDEKVIALCHQAKTPVGNTAAICIYPRFIPIARKTLKEQGTPEIRIATVTNFPHGNDDIDIALAETRAAIAYGADEVDVVFPYRALMAGNEQVGFDLVKACKEACAAANVLLKVIIETGELKDEALIRKASEISIKAGADFIKTSTGKVAVNATPESARIMMEVIRDMGVEKTVGFKPAGGVRTAEDAQKYLAIADELFGADWADARHYRFGASSLLASLLKALGHGDGKSASSY fold1_WT_idx004043 test +sinapoyl-coa Cc1ccc(C=O)c(C)c1 MVSAHFILIHTICHGAWLWYKLIPLLQSAGHNATAIDLVASGIDPRQLEQIGTWEQYSEPLFTLIESIPEGKKVILVGESGGGINIALAAEKYPEKVSALVFHNALMPDIDHSPAFVYKKFSEVFTDWKDSIFSNYTYGNDTVTAVELGDRTLAENIFSNSPIEDVELAKHLVRKGSFFEQDLDTLPNFTSEGYGSIRRVYVYGEEDQIFSRDFQLWQINNYKPDKVYCVPSADHKIQISKVNELAQILQEVANSASDLLAVA fold1_WT_idx004050 test +nadph CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)/C=C/c1ccc(O)c(O)c1 MPVDASSLSGQGQTICVTGAGGFIASWMVKLLLDKGYTVRGTARNPADPKNSHLRELEGAQERLTLCKADLLDYESLKEAIQGCDGVFHTASPVTDDPEEMVEPAVNGTKNVIIAAAEAKVRRVVFTSSIGAVYMDPNKGPDVVIDESCWSDLEYCKNTKNWYCYGKAVAEQAAWDMAKEKGVDLVVVNPVLVLGPLLQPTVNASIVHILKYLTGSAKTYANSVQAYVHVRDVALAHILVFETPSASGRYLCSESVLHRGEVVEILAKFLPEYPIPTKCSDEKNPRKQPYKFSSQKLRDLGFEFTPVKQCLYETVKSLQERGHLPIPKQAAEESVKIQ fold1_MD_idx004055 test +decanal O=C[C@@H](O)CO MAPPSLPCGIYAPTMTFFHPESEDIDIPTIKHHAQRLAKAGLAGLVVMGSNGEAVHCTRDEKIAVLSATREALDAAGFQSVPVLFGATEGSVRGTIELCKLAAAAGAAAALVLPPSYYRAQTDEASIEAYFVAVADASPIPLVLYNYPGAVSGIDMDSDLLIRLAQHKNIVGTKFTCGNTGKLTRVALATDAKTPFRDGSGYMAFGGMCDFTLQTLVSGGSGIIAGGANVMPKLCVKVWDSYSQGNRDEAEKLQKVLSRGDWPLTKAAIAGTKSAIQTYYGYGGYPRRPLKRLEQARVSAIEEGIREAMEIEKTL fold1_WT_idx004059 test +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MTIRVGINGFGRIGRNFFRAVLERSDDLEVVAVNGTKDNKTLSTLLKFDSIMGRLGQEVEYDDDSITVGGKRIAVYAERDPKNLDWAAHNVDIVIESTGFFTDANAAKAHIEAGAKKVIISAPASNEDATFVYGVNHESYDPENHNVISGASCTTNCLAPMAKVLNDKFGIENGLMTTVHAYTGDQRLHDAPHRDLRRARAAAVNIVPTSTGAAKAVALVLPELKGKLDGYALRVPVITGSATDLTFNTKSEVTVESINAAIKEAAVGEFGETLAYSEEPLVSTDIVHDSHGSIFDAGLTKVSGNTVKVVSWYDNEWGYTCQLLRLTELVASKL fold1_MD_idx004060 test +nadph O=Cc1ccccc1O MKTQLIINNKFVDSESTNTFERYNQTLGEVVTSAAAASVADANNAAEVAQEAFKSWSKTGPTERRNVLLKAADILESKTAEFIDVMAKEVGSSGLWAGFNVMLAANVFREAASLATQIQGETIPTDKPGTLSMTIREPVGVILSIAPWNGPIVLAARAIAYPIVCGNSVVFKASAVSPKTHSLVVEAVIEAGLPAGVLNLLSNKPEDGESIVNALIEHKAVRRINFTGSTHVGRIIAQKAGYHLKRCLLELGGKSPQVILDDANLKEAAKAATFGSFLYQGQICMTTGRIIVDESVADEFGEIFAKLASKLPVGNPCDNNDCIVGPVVTQSSAERLNGYIDDALSKGAKLITGGKANGTVMKPTILDHVTSDMEIYHEESFGPLICMVRVKNADEALHTANDTPYGLSAAVFGKDVNRALQMAKDINAGHCHVNGTTVQNDAQAPYGGTKDSGWGRFDGRAVIDEFTELKWITIEPIVQDYPF fold1_MD_idx004061 test +propanal O=CC(=O)O MSFRLQPAPPARPNRCQLFGPGSRPALFEKMAASAADVINLDLEDSVAPDDKAQARANIIEAINGLDWGRKYLSVRINGLDTPFWYRDVVDLLEQAGDRLDQIMIPKVGCAADVYAVDALVTAIERAKGRTKPLSFEVIIESAAGIAHVEEIAASSPRLQAMSLGAADFAASMGMQTTGIGGTQENYYMLHDGQKHWSDPWHWAQAAIVAACRTHGILPVDGPFGDFSDDEGFRAQARRSATLGMVGKWAIHPKQVALANEVFTPSETAVTEAREILAAMDAAKARGEGATVYKGRLVDIASIKQAEVIVRQAEMISA fold1_WT_idx004068 test +coenzyme a N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAFPIPARQLFIDGEWREPIKKNRIPVINPSTEEIIGDIPAATAEDVEVAVVAARRAFRRNNWSATSGAHRATYLRAIAAKITEKKDHFVKLETIDSGKPFDEAVLDIDDVASCFEYFAGQAEALDGKQKAPVTLPMERFKSHVLRQPLGVVGLISPWNYPLLMATWKIAPALAAGCTAVLKPSELASVTCLEFGEVCNEVGLPPGVLNILTGLGPDAGAPLVSHPDVDKIAFTGSSATGSKVMASAAQLVKPVTLELGGKSPIVVFEDVDIDKVVEWTIFGCFWTNGQICSATSRLLVHESIAAEFVDKLVKWTKNIKISDPFEEGCRLGPVISKGQYDKIMKFISTAKSEGATILYGGSRPEHLKKGYYIEPTIVTDISTSMQIWKEEVFGPVLCVKTFSSEDEAIALANDTEYGLAAAVFSNDLERCERITKALEVGCVWVNCSQPCFVQAPWGGIKRSGFGRELGEWGIQNYLNIKQVTQDISDEPWGWYKSP fold1_MD_idx004070 test +propanal C[N+](C)(C)CC=O MAFPIPARQLFIDGEWREPIKKNRIPVINPSTEEIIGDIPAATAEDVEVAVVAARRAFRRNNWSATSGAHRATYLRAIAAKITEKKDHFVKLETIDSGKPFDEAVLDIDDVASCFEYFAGQAEALDGKQKAPVTLPMERFKSHVLRQPLGVVGLISPWNYPLLMATWKIAPALAAGCTAVLKPSELASVTCLEFGEVCNEVGLPPGVLNILTGLGPDAGAPLVSHPDVDKIAFTGSSATGSKVMASAAQLVKPVTLELGGKSPIVVFEDVDIDKVVEWTIFGCFWTNGQICSATSRLLVHESIAAEFVDKLVKWTKNIKISDPFEEGCRLGPVISKGQYDKIMKFISTAKSEGATILYGGSRPEHLKKGYYIEPTIVTDISTSMQIWKEEVFGPVLCVKTFSSEDEAIALANDTEYGLAAAVFSNDLERCERITKALEVGTVWVNCSQPCFVQAPWGGIKRSGFGRELGEWGIQNYLNIKQVTQDISDEPWGWYKSP fold1_MD_idx004072 test +o2 N[C@@H](CCC=O)C(=O)O MSRLLSRQHLAAVRRSAPFACVSRWLHTPSFATVSPQEVSGSSPAEVQNFVQGSWTASANWNWIVDPLNGDKFIKVAEVQGTEIKSFMESLSKCPKHGLHNPLKAPERYLMYGDISAKAAHMLGQPTVLDFFAKLIQRVSPKSYQQALAEVQVSQKFLENFCGDQVRFLARSFAVPGNHLGQRSNGYRWPYGPVAIITPFNFPLAIPLLQLMGALYMGNKPVLKVDSKVSIVMEQMIRLLHDCGLPAEDMDFINSDGAVMNKLLLEANPKMTLFTGSSRVAEKLAADLKGRVKLEDAGFDWKILGPDVQEVDYVAWVCDQDAYACSGQKCSAQSVLFMHKNWSSSGLLEKMKKLSERRKLEDLTIGPVLTVTTEAMIEHMNNLLKIRGSKVLFGGEPLANHSIPKIYGAMKPTAVFVPLEEILKSGNFELVTKEIFGPFQVVTEYSEDQLELVLEACERMNAHLTAAIVSNDPLFLQDVLGRSVNGTTYAGIRARTTGAPQNHWFGPAGDPRGAGIGTPEAIKLVWSCHREIIYDVGPVPESWALPSAT fold1_MD_idx004086 test +oxalate N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSRLLSRQHLAAVRRSAPFACVSRWLHTPSFATVSPQEVSGSSPAEVQNFVQGSWTASANWNWIVDPLNGDKFIKVAEVQGTEIKSFMESLSKCPKHGLHNPLKAPERYLMYGDISAKAAHMLGQPTVLDFFAKLIQRVSPKSYQQALAEVQVSQKFLENFCGDQVRFLARSFAVPGNHLGQRSNGYRWPYGPVAIITPFNFPLEIPLLQLMGALYMGNKPVLKVASKVSIVMEQMIRLLHDCGLPAEDMDFINSDGAVMNKLLLEANPKMTLFTGSSRVAEKLAADLKGRVKLEDAGFDWKILGPDVQEVDYVAWVCDQDAYACSGQKCSAQSVLFMHKNWSSSGLLEKMKKLSERRKLEDLTIGPVLTVTTEAMIEHMNNLLKIRGSKVLFGGEPLANHSIPKIYGAMKPTAVFVPLEEILKSGNFELVTKEIFGPFQVVTEYSEDQLELVLEACERMNAHLTAAIVSNDPLFLQDVLGRSVNGTTYAGIRARTTGAPQNHWFGPAGDPRGAGIGTPEAIKLVWSCHREIIYDVGPVPESWALPSAT fold1_MD_idx004087 test +pyruvate N[C@@H](CCC=O)C(=O)O MSRLLSRQHLAAVRRSAPFACVSRWLHTPSFATVSPQEVSGSSPAEVQNFVQGSWTASANWNWIVDPLNGDKFIKVAEVQGTEIKSFMESLSKCPKHGLHNPLKAPERYLMYGDISAKAAHMLGQPTVLDFFAKLIQRVSPKSYQQALAEVQVSQKFLENFCGDQVRFLARSFAVPGNHLGQRSNGYRWPYGPVAIITPFNFPLEIPLLQLMGALYMGNKPVLKVDSKVSIVMEQMIRLLHDCGLPAEDMDFINSDGAVMNKLLLEANPKMTLFTGSSRVAEKLAADLKGRVKLEDAGFDWKILGPDVQEVDYVAWVCDQDAYACSGQKCAAQSVLFMHKNWSSSGLLEKMKKLSERRKLEDLTIGPVLTVTTEAMIEHMNNLLKIRGSKVLFGGEPLANHSIPKIYGAMKPTAVFVPLEEILKSGNFELVTKEIFGPFQVVTEYSEDQLELVLEACERMNAHLTAAIVSNDPLFLQDVLGRSVNGTTYAGIRARTTGAPQNHWFGPAGDPRGAGIGTPEAIKLVWSCHREIIYDVGPVPESWALPSAT fold1_MD_idx004091 test +nad+ CC(=O)C(=O)[O-] MSERFPNDVDPIETRDWLQAIESVIREEGVERAQYLIDQLLAEARKGGVNVAAGTGISNYINTIPVEEQPEYPGNLELERRIRSAIRWNAIMTVLRASKKDLELGGHMASFQSSATIYDVCFNHFFRARNEQDGGDLVYFQGHISPGVYARAFLEGRLTQEQLDNFRQEVHGNGLSSYPHPKLMPEFWQFPTVSMGLGPIGAIYQAKFLKYLEHRGLKDTSKQTVYAFLGDGEMDEPESKGAITIATREKLDNLVFVINCNLQRLDGPVTGNGKIINELEGIFEGAGWNVIKVMWGSRWDELLRKDTSGKLIQLMNETVDGDYQTFKSKDGAYVREHFFGKYPETAALVADWTDEQIWALNRGGHDPKKIYAAFKKAQETKGKATVILAHTIKGYGMGDAAEGKNIAHQVEKMNMDGVRHIRDRFNVPVSDADIEKLPYITFPEGSEEHTYLHAQRQKLHGYLPSRQPNFTEKLELPSLQDFGALLEEQSKEISTTIAFVRALNVMLKNKSIKDRLVPIIADEARTFGMEGLFRQIGIYSPNGQQYTPQDREQVAYYKEDEKGQILQEGINELGAGCSWLAAATSYSTNNLPMIPFYIYYSMFGFQRIGDLCWAAGDQQARGFLIGGTSGRTTLNGEGLQHEDGHSHIQSLTIPNCISYDPAYAYEVAVIMHDGLERMYGEKQENVYYYITTLNENYHMPAMPEGAEEGIRKGIYKLETIEGSKGKVQLLGSGSILRHVREAAEILAKDYGVGSDVYSVTSFTELARDGQDCERWNMLHPLETPRVPYIAQVMNDAPAVASTDYMKLFAEQVRTYVPADDYRVLGTDGFGRSDSRENLRHHFEVDASYVVVAALGELAKRGEIDKKVVADAIAKFNIDADKVNPRLA fold1_MD_idx004104 test +phosphonate CCCCCCC/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MGSPLRFDGRVVLVTGAGAGLGRAYALAFAERGALVVVNDLGGDFKGVGKGSLAADKVVEEIRRRGGKAVANYDSVEEGEKVVKTALDAFGRIDVVVNNAGILRDRSFARISDEDWDIIHRVHLRGSFQVTRAAWEHMKKQKYGRIIMTSSASGIYGNFGQANYSAAKLGLLGLANSLAIEGRKSNIHCNTIAPNAGSRMTQTVMPEDLVEALKPEYVAPLVLWLCHESCEENGGLFEVGAGWIGKLRWERTLGAIVRQKNHPMTPEAVKANWKKICDFENASKPQSIQESTGSIIEVLSKIDSEGGVSANHTSRATSTATSGFAGAIGQKLPPFSYAYTELEAIMYALGVGASIKDPKDLKFIYEGSSDFSCLPTFGVIIGQKSMMGGGLAEIPGLSINFAKVLHGEQYLELYKPLPRAGKLKCEAVVADVLDKGSGVVIIMDVYSYSEKELICHNQFSLFLVGSGGFGGKRTSDKVKVAVAIPNRPPDAVLTDTTSLNQAALYRLSGDWNPLHIDPNFASLAGFDKPILHGLCTFGFSARRVLQQFADNDVSRFKAIKARFAKPVYPGQTLQTEMWKEGNRIHFQTKVQETGDIVISNAYVDLAPTSGTSAKTPSEGGKLQSTFVFEEIGRRLKDIGPEVVKKVNAVFEWHITKGGNIGAKWTIDLKSGSGKVYQGPAKGAADTTIILSDEDFMEVVLGKLDPQKAFFSGRLKARGNIMLSQKLQMILKDYAKL fold1_WT_idx004111 test +prephenate O=P(=O)[O-] MLPKLVITHRVHDEILQLLAPHCELMTNQTDSTLTREEILRRCRDAQAMMAFNPDRVDADFLQACPELRVVGCALKGFDNFDVDACTARGVWLTFVPDLLTVPTAELAIGLAVGLGRHLRAADAFVRSGEFQGWQPQFYGTGLDNATVGILGMGAIGLAMADRLQGWGATLQYHEAKALDTQTEQRLGLRQVACSELFASSDFILLALPLNADTQHLVNAELLALVRPGALLVNPCRGSVVDEAAVLAALERGQLGGYAADVFEMEDWARADRPRLIDPALLAHPNTLFTPHIGSAVRAVRLEIERCAAQNIIQVLAGARPINAANRLPKAEPAAC fold1_MD_idx004127 test +nadp+ N[C@@H](Cc1cc(I)c(O)c(I)c1)C(=O)O MFLLTPVLVAVVCILVVWVFKNADRNLEKKKEEAQVQPWVDEDLKDSTEDLQVEEDAEEWQEAEESVEHIPFSHTRYPEQEMRMRSQEFYELLNKRRSVRFISSEHVPMEVIENVIKAAGTAPSGAHTEPWTFVVVKDPDMKHKIREIIEEEEEINFMKRMGKRWVTDLKKLRTNWIKEYLDTAPVLILIFKQVHGFAANGKKKVHYYNEISVSIACGLLLAALQNAGLVTVTTTPLNCGPRLRVLLGRPSHEKLLVLLPVGYPSRDATVPDLKRKALDQIMVTV fold1_MD_idx004135 test +nadp+ N[C@@H](CO)C(=O)O MRIVVNLKPEEIPKHWYNVLADLPFKLDPPLDPETKQPISPEKLSVIFPMSLIEQEVSEERFIEIPEPVLKEYAVYRPTPLIRATFLEEYLQTPARIYYKYEGVSPTGSHKPNTAIAQAYYNKIEGVKRLVTETGAGQWGSALSYAGAKFGLEVKVFMVKVSYQQKPMRKYMMNLFGGKVTPSPSEETNFGRKILSEDPDNPGSLGIAISEALEVAVSDPNTKYSLGSVLNHVLLHQTVIGLEIKKQLELIGEKPDILLGCHGGGSNFGGTILPFVPDKLSGRDIRFVACEPAACPSLTKGNYDYDFGDTAGLTPLLKMYTLGKDFIPPKIHAGGLRYHGSAPIIARLVKEGLVEAQAFDQDETFEAAKIFAKLEGIIPAPESAHAIAGAIREAKKAKEEGKERVIVFTLSGHGLLDLTAYV fold1_WT_idx004143 test +trans-1,2-dihydrobenzene-1,2-diol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAILSSMFNPSPPQGFCKKNIIKILKSLSMQNVLIVGVGFMGGSFAKSLRRSGFKGKIYGYDINPESISKAVDLGIIDEGTTSIAKVEDFSPDFVMLSSPVRTFREIAKKLSYILSEDATVTDQGSVKGKLVYDLENILGKRFVGGHPIAGTEKSGVEYSLDNLYEGKKVILTPTKKTDKKRLKLVKRVWEDVGGVVEYMSPELHDYVFGVVSHLPNAVAFALVDTLIHMSTPEVDLFKYPGGGFKDFTRIAKSDPIMWRDIFLENKENVMKAIEGFEKSLNHLKELIVREAEEELVEYLKEVKIKRMEID fold1_MD_idx004146 test +nadph O=C([O-])/C=C\C(=O)[O-] MTLVEKILSKKVGYEVCAGDSIEVEVDLAMTHDGTTPLAYKALKEMSDSVWNPDKIVVAFDHNVPPNTVKAAEMQKLALEFVKRFGIKNFHKGGEGICHQILAENYVLPNMFVAGGDSHTCTHGAFGAFATGFGATDMAYIYATGETWIKVPKTIRVDIVGKNENVSAKDIVLRVCKEIGRRGATYMAIEYGGEVVKNMDMDGRLTLCNMAIEMGGKTGVIEADEITYDYLKKERGLSDEDIAKLKKERITVNRDEANYYKEIEIDITDMEEQVAVPHHPDNVKPISDVEGTEINQVFIGSCTNGRLSDLREAAKYLKGREVHKDVKLIVIPASKKVFLQALKEGIIDIFVKAGAMICTPGCGPCLGAHQGVLAEGEICLSTTNRNFKGRMGHINSYIYLASPKIAAISAVKGYITNKLD fold1_WT_idx004157 test +nadph CC12CCC(C(=O)C1=O)C2(C)C MALRWGIVSVGLISSDFTAVLQTLPRSEHQVVAVAADDLSRAKEFAQKHDIPKAYGSYEELAKDPNVEVAYVGTQHPQHKAAVMLCLAAGKAVLCEKPMGVNAAEVREMVTEARSRGLFLMEAIWTRFFPASEALRSVLAQGTLGDLRVARAEFGKNLTHVPRAVDWAQAGGALLDLGIYCVQFISMVFGGQKPEKISVMGRRHETGVDDTVTVLLQYPGEVHGSFTCSITAQLSNTASVSGTKGMAQLLNPCWCPTELVVKGEHKEFLLPPVPKNCNFDNGAGMSYEAKHVRECLRKGLKESPVIPLVESELLADILEEVRRAIGVTFPQDKH fold1_MD_idx004158 test +dodecenoyl-coa CC12CCC(C(=O)C1=O)C2(C)C MALRWGIVSVGLISSDFTAVLQTLPRSEHQVVAVAARDLSRAKEFAQKHDIPKAYGSYEELAKDPNVEVAYVGTQHPQQKAAVMLCLAAGKAVLCEKPMGVNAAEVREMVTEARSRGLFLMEAIWTRFFPASEALRSVLAQGTLGDLRVARAEFGKNLTHVPRAVDWAQAGGALLDLGIYCVQFISMVFGGQKPEKISVMGRRHETGVDDTVTVLLQYPGEVHGSFTCSITAQLSNTASVSGTKGMAQLLNPCWCPTELVVKGEHKEFLLPPVPKNCNFDNGAGMSYEAKHVRECLRKGLKESPVIPLVESELLADILEEVRRAIGVTFPQDKH fold1_MD_idx004159 test +nadh C=CC1=C(C)C(/C=c2\[nH]/c(=C\c3[nH]c(/C=C4\N=C(O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)=NC1=O MSENFAVATPVRVGIVGTGYAAQRRAEVFRGDRRSQLVSFWGNSEANTAKFADTFGVRPQQSWQALINDPEIDLVLIATINQLHGAIAEAALQAGKHVVLEYPLALTYAMGKKLQQLAREKGKLLHVEHIELLGGVHQAIRQNLGKIGEVFYARYSTIMGQNPAPQRWTYHHQQFGFPLVAALSRISRFTDLFGTVQQVDAQCRFWDQPNPEYFRACLATAYLQFNNGLKAEVIYGAGEVFHQNERIFTLHGDRGTLIFVGETGRLIQGQTETEITVGSRRGLFRQDTEAVLDYLTTGKPLYVDLEASLYALEVADLCAQACGYKVEN fold1_MD_idx004172 test +acryloyl-coa N#CN MSSSEVKANGWTAVPVSAKAIVDSLGKLGDVSSYSVEDIAFPAADKLVAEAQAFVKARLSPETYNHSMRVFYWGTVIARRLLPEQAKDLSPSTWALTCLLHDVGTAEAYFTSTRMSFDIYGGIKAMEVLKVLGSSTDQAEAVAEAIIRHEDVGVDGNITFLGQLIQLATLYDNVGAYDGIDDFGSWVDDTTRNSINTAFPRHGWCSWFACTVRKEESNKPWCHTTHIPQFDKQMEANTLMKPWE fold1_WT_idx004175 test +propanoyl-coa C/C=C/C=C(/[O-])C(=O)O MTPQQREEAAQSLYQAMQSGKPIAPLRDTFPDMNVDDAYAIQSINTQRRISLGRRVVGRKIGLTSVVVQQQLGVDEPDFGALFDDMSFGDAETIPLSILHQPKVEAEIGFVLGRDLDTEQPTHQEVLQAVDYVVPALEIVGSRIADWNIKFVDTVADNASSGVYVLGSTPISPRGLDLSLVGMCLSRRGEPVSTGAGAACLGTPLNAVVWLARTMSRLGKPLRAGELILSGALGPMVAVKPGDVFECHINGVGSVRTEFESNQMNGVAA fold1_WT_idx004179 test +ferricenium hexafluorophosphate O=C1C=CCCC1 MSWWWAGAIGAAKKRLEEDDAQPKHSSVALIVGVTGIIGNSLAEILPLADTPGGPWKVYGVARRTRPAWHEDNPINYVQCDISDPDDSQAKLSPLTDVTHVFYVTWANRSTEQENCEANSKMFRNVLDAVIPNCPNLKHISLQTGRKHYMGPFESVGKIESHDPPYTEDLPRLKYMNFYYDLEDIMLEEVEKKEGLTWSVHRPGNIFGFSPYSMMNLVGTLCVYAAICKHEGKVLRFTGCKAAWDGYSDCSDADLIAEHHIWAAVDPYAKNEAFNVSNGDVFKWKHFWKVLAEQFGVGCGEYEEGVDLKLQDLMKGKEPVWEEIVRENGLTPTKLKDVGIWWFGDVILGNECFLDSMNKSKEHGFLGFRNSKNAFISWIDKAKAYKIVP fold1_MD_idx004180 test +ferricenium hexafluorophosphate [Mg+2] MTPQQREEAAQSLYQAMQSGKPIAPLRDTFPDMNVDDAYAIQSINTQRRISLGRRVVGRKIGLTSVVVQQQLGVDEPDFGALFDDMSFGDAETIPLSILHQPKVEAEIGFVLGRDLDTEQPTHQEVLQAVDYVVPALEIVGSRIADWNIKFVDTVADNASSGVYVLGSTPISPRGLDLSLVGMCLSRRGEPVSTGAGAACLGTPLNAVVWLARTMSRLGKPLRAGELILSGALGPMVAVKPGDVFECHINGVGSVRTEFESNQMNGVAA fold1_WT_idx004180 test +l-galactono-1,4-lactone C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO MDLSAASHRIPLSDGNSIPIIGLGTYSEPKSTPKGACATSVKVAIDTGYRHIDGAYIYQNEHEVGEAIREKIAEGKVRREDIFYCGKLWATNHVPEMVRPTLERTLRVLQLDYVDLYIIEVPMAFKPGDEIYRRDENGKWLYHKSNLCATWEAMEACKDAGLVKSLGVSNFNRRQLELILNKPGLKHKPVSNQVECHPYFTQPKLLKFCQQHDIVITAYSPLGTSRNPIWVNVSSPPLLKDALLNSLGKRYNKTAAQIVLRFNIQRGVVVIPKSFNLERIKENFQIFDFSLTEEEMKDIEALNKNVRFVELLMWRDHPEYPFHDEY fold1_MD_idx004190 test +protoporphyrinogen ix N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MTTKQICFADRCFNFAFGEHVLESVESYIPRDEFDQYIMISDSGVPDSIVHYAAEYFGKLAPVHILRFQGGEEYKTLSTVTNLQERAIALGANRRTAIVAVGGGLTGNVAGVAAGMMFRGIALIHVPTTFLAASDSVLSIKQAVNLTSGKNLVGFYYPPRFVFADTRILSESPPRQVKAGMCELVKNMLILENDNKEFTEDDLNSANVYSPKQLETFINFCISAKMSVLSEDIYEKKKGLIFEYGHTIGHAIELAEQGGITHGEAIAVGMIYAAKIANRMNLMPEHDVSAHYWLLNKIGALQDIPLKSDPDSIFHYLIHDNKRGYIKLDEDNLGMILLSGVGKPAMYNQTLLTPVRKTLIKEVIREGL fold1_WT_idx004195 test +fumarate CC(C)=CCC/C(C)=C\COP(=O)(O)OP(=O)(O)O MSSCINPSTLATSVNGFKCLPLATNRAAIRIMAKNKPVQCLVSTKYDNLTVDRRSANYQPSIWDHDFLQSLNSNYTDETYKRRAEELKGKVKTAIKDVTEPLDQLELIDNLQRLGLAYHFEPEIRNILRNIHNHNKDYNWRKENLYATSLEFRLLRQHGYPVSQEVFSGFKDDKVGFICDDFKGILSLHEASYYSLEGESIMEEAWQFTSKHLKEMMITSNSKEEDVFVAEQAKRALELPLHWKAPMLEARWFIHVYEKREDKNHLLLELAKLEFNTLQAIYQEELKDISGWWKDTGLGEKLSFARNRLVASFLWSMGIAFEPQFAYCRRVLTISIALITVIDDIYDVYGTLDELEIFTDAVARWDINYALKHLPGYMKMCFLALYNFVNEFAYYVLKQQDFDMLLSIKHAWLGLIQAYLVEAKWYHSKYTPKLEEYLENGLVSITGPLIITISYLSGTNPIIKKELEFLESNPDIVHWSSKIFRLQDDLGTSSDEIQRGDVPKSIQCYMHETGASEEVAREHIKDMMRQMWKKVNAYTADKDSPLTRTTAEFLLNLVRMSHFMYLHGDGHGVQNQETIDVGFTLLFQPIPLEDKDMAFTASPGTKG fold1_WT_idx004204 test +fumarate CCC/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MIVKPMVRNNICLNAHPQGCKKGVEDQIEYTKKRITAEVKAGAKAPKNVLVLGCSNGYGLASRITAAFGYGAATIGVSFEKAGSETKYGTPGWYNNLAFDEAAKREGLYSVTIDGDAFSDEIKAQVIEEAKKKGIKFDLIVYSLASPVRTDPDTGIMHKSVLKPFGKTFTGKTVDPFTGELKEISAEPANDEEAAATVKVMGGEDWERWIKQLSKEGLLEEGCITLAYSYIGPEATQALYRKGTIGKAKEHLEATAHRLNKENPSIRAFVSVNKGAATRASAVIPVIPLYLASLAKVMKEKGNHEGCIEQITRLYAERLYRKDGTIPVDEENRIRIDDWELEEDVQKAVSALMEKVTGENAESLTDLAGYRHDFLASNGFDVEGINYEAEVERFDRI fold1_MD_idx004205 test +menadione CCC/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MIVKPMVRNNICLNAHPQGCKKGVEDQIEYTKKRITAEVKAGAKAPKNVLVLGCSNGYGLASRITAAFGYGAATIGVSFEKAGSETKYGTPGWYNNLAFDEAAKREGLYSVTIDGDAFSDEIKAQVIEEAKKKGIKFDLIVYSLASPVRTDPDTGIMHKSVLKPFGKTFTGKTVDPFTGELKEISAEPANDEEAAATVKVMGGEDWERWIKQLSKEGLLEEGCITLAYSYIGPEATQALYRKGTIGKAKEHLEATAHRLNKENPSIRAFVSVNKGLVTRASAVIPVIPLYLASLAKVMKEKGNHEGCIEQITRLYAERLYRKDGTIPVDEENRIRIDDWELEEDVQKAVSALMEKVTGENAESLTDLAGYRHDFLASNGFDVEGINYEAEVERFDRI fold1_MD_idx004210 test +l-dihydroorotate CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O MATSTETISSLAQPFVHLENPINSPLVKETIRPRNDTTITPPPTQWSYLCHPRVKEVQDEVDGYFLENWKFPSFKAVRTFLDAKFSEVTCLYFPLALDDRIHFACRLLTVLFLIDDVLEHMSFADGEAYNNRLIPISRGDVLPDRTKPEEFILYDLWESMRAHDAELANEVLEPTFVFMRAQTDRARLSIHELGHYLEYREKDVGKALLSALMRFSMGLRLSADELQDMKALEANCAKQLSVVNDIYSYDKEEEASRTGHKEGAFLCSAVKVLAEESKLGIPATKRVLWSMTREWETVHDEIVAEKIASPDGCSEAAKAYMKGLEYQMSGNEQWSKTTRRYN fold1_WT_idx004212 test +phenazine methosulfate N[C@@H](Cc1ccccc1)C(=O)O MLAMSPPKPAVELDRHIDLDQAHAVASGGARIVLAPPARDRCRASEARLGAVIREARHVYGLTTGFGPLANRLISGENVRTLQANLVHHLASGVGPVLDWTTARAMVLARLVSIAQGASGASEGTIARLIDLLNSELAPAVPSRGTVGASGDLTPLAHMVLCLQGRGDFLDRDGTRLDGAEGLRRGRLQPLDLSHRDALALVNGTSAMTGIALVNAHACRHLGNWAVALTALLAECLRGRTEAWAAALSDLRPHPGQKDAAARLRARVDGSARVVRHVIAERRLDAGDIGTEPEAGQDAYSLRCAPQVLGAGFDTLAWHDRVLTIELNAVTDNPVFPPDGSVPALHGGNFMGQHVALTSDALATAVTVLAGLAERQIARLTDERLNRGLPPFLHRGPAGLNSGFMGAQVTATALLAEMRATGPASIHSISTNAANQDVVSLGTIAARLCREKIDRWAEILAILALCLAQAAELRCGSGLDGVSPAGKKLVQALREQFPPLETDRPLGQEIAALATHLLQQSPV fold1_WT_idx004227 test +3-methylbutanoyl-coa N[C@@H](Cc1ccc(O)cc1)C(=O)O MKITGSNLSIYDVADVCMKRATVELDPSQLERVAVAHERTQAWGEAQHPIYGVNTGFGELVPVMIPRQHKRELQENLIRSHAAGGGEPFADDVVRAIMLARLNCLMKGYSGASVETVKLLAEFINRGIHPVIPQQGSLGASGDLSPLSHIALALIGEGTVSFKGQVRKTGDVLREEGLKPLELGFKGGLTLINGTSAMTGAACVALGRAYHLFRLALLATADFVQCLGGSTGPFEERGHLPKNHSGQVIVAREIRKLLAGSQLTSDHQDLMKEMVARSGVGNDVVDTGVYLQDAYTLRAVPQILGPVLDTLDFARKLIEEELNSTNDNPLIFDVPEQTFHGANFHGQYVAMACDYLNIAVTEIGVLAERQLNRLVDPNINGKLPPFLASAHSGLLCGFEGGQYLATSIASENLDLAAPSSIKSLPSNGSNQDVVSMGTTSARKSLRLCENVGTIVSTLIAACNQAGHILGNERFSPPIRELHGELSRSVPLYQDDSPIFELFQTVRAFVGGDGFRAHLVTHLDLAATTASS fold1_WT_idx004228 test +ferricenium hexafluorophosphate N[C@@H](C(=O)[O-])[C@@H](O)C(=O)O MQDTLLTLDTPAAVIDLDRMQRNIARMQQRMDAQGVRLRPHVKTSKSVPVAAAQRAAGASGITVSTLKEAEQFFAAGTTDILYAVSMAPHRLPQALQLRRRGCDLKLIVDSVAAAQAIAAFGREQGEAFEVWIEIDTDGHRSGVGADDTPLLLAIGRTLHDGGMRLGGVLTHAGSSYELDTPEALQALAERERAGCVQAAEALRAAGLPCPVVSVGSTPTALAASRLDGVTEVRAGVYVFFDLVMRNIGVCAAEDVALSVLATVIGHQADKGWAIVDAGWMAMSRDRGTARQKQDFGYGQVCDLQGRVMPGFVLTGANQEHGILARADGAAEADIATRFPLGTRLRILPNHACATGAQFPAYQALAADGSVQTWERLHGW fold1_WT_idx004240 test +octanoyl-coa O=CC(O)COP(=O)(O)O MLTIGVLGLQGAVREHIHAIEACGAAGLVVKRPEQLNEVDGLILPGGESTTMRRLIDTYQFMEPLREFAAQGKPMFGTCAGLIILAKEIAGSDNPHLGLLNVVVERNSFGRQVDSFEADLTIKGLDEPFTGVFIRAPHILEAGENVEVLSEHNGRIVAAKQGQFLGCSFHPELTEDHRVTQLFVEMVEEYKQKALV fold1_WT_idx004245 test +octanoyl-coa N[C@@H](CC=O)C(=O)O MFTGSIVAIVTPMDEKGNVCRASLKKLIDYHVASGTSAIVSVGTTGESATLNHDEHADVVMMTLELADGRIPVIAGTGANATAEAISLTQRFNDSGIVGCLTVTPYYNRPSQEGLYQHFKAIAEHTDLPQILYNVPSRTGCDLLPETVGRLAKVKNIIGIKEATGNLTRVNQIKELVSDDFVLLSGDDASALDFMQLGGHGVISVTANVAARDMAQMCKLAAEGHFAEARVINQRLMPLHNKLFVEPNPIPVKWACKELGLVATDTLRLPMTPITDSGRETVRAALKHAGLL fold1_WT_idx004247 test +decanoyl-coa N[C@@H](CCS)C(=O)O MQEKDASSQGFLPHFQHFATQAIHVGQDPEQWTSRAVVPPISLSTTFKQGAPGQHSGFEYSRSGNPTRNCLEKAVAALDGAKYCLAFASGLAATVTITHLLKAGDQIICMDDVYGGTNRYFRQVASEFGLKISFVDCSKIKLLEAAITPETKLVWIETPTNPTQKVIDIEGCAHIVHKHGDIILVVDNTFMSPYFQRPLALGADISMYSATKYMNGHSDVVMGLVSVNCESLHNRLRFLQNSLGAVPSPIDCYLCNRGLKTLHVRMEKHFKNGMAVAQFLESNPWVEKVIYPGLPSHPQHELVKRQCTGCTGMVTFYIKGTLQHAEIFLKNLKLFTLAESLGGFESLAELPAIMTHASVLKNDRDVLGISDTLIRLSVGLEDEEDLLEDLDQALKAAHPPSGSHS fold1_WT_idx004253 test +fad N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRVLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL fold1_MD_idx004254 test +lauroyl-coa N[C@@H](CCSC[C@H]1OC(O)[C@H](O)[C@@H]1O)C(=O)O MPSVESFELDHNAVVAPYVRHCGVHKVGTDGVVNKFDIRFCQPNKQAMKPDTIHTLEHLLAFTIRSHAEKYDHFDIIDISPMGCQTGYYLVVSGEPTSAEIVDLLEDTMKEAVEITEIPAANEKQCGQAKLHDLEGAKRLMRFWLSQDKEELLKVFG fold1_WT_idx004263 test +o2 C=Cc1c2[nH]c(c1C)Cc1[nH]c(c(CCC(=O)O)c1C)Cc1[nH]c(c(C)c1CCC(=O)O)Cc1[nH]c(c(C)c1C=C)C2 MSDGKKHVVIIGGGITGLAAAFYMEKEIKEKNLPLELTLVEASPRVGGKIQTVKKDGYIIERGPDSFLERKKSAPQLVKDLGLEHLLVNNATGQSYVLVNRTLHPMPKGAVMGIPTKIAPFVSTGLFSLSGKARAAMDFILPASKTKDDQSLGEFFRRRVGDEVVENLIEPLLSGIYAGDIDKLSLMSTFPQFYQTEQKHRSLILGMKKTRPQGSGQQLTAKKQGQFQTLSTGLQTLVEEIEKQLKLTKVYKGTKVTKLSHSGSCYSLELDNGVTLDADSVIVTAPHKAAAGMLSELPAISHLKNMHSTSVANVALGFPEGSVQMEHEGTGFVISRNSDFAITACTWTNKKWPHAAPEGKTLLRAEVGKAGDESIVDLSDNDIINIVLEDLKKVMNINGEPEMTCVTRWHESMPQYHVGHKQRIKELREALASAYPGVYMTGASFEGVGIPDCIDQGKAAVSDALTYLFS fold1_MD_idx004266 test +l-dihydroorotate CCSC[C@H](N)C(=O)O MADPVNLIPDRHQFPGLANKTYFNFGGQGILPTVALEAITAMYGYLQENGPFSIAANQHIQQLIAQLRQALAETFNVDPNTITITDNVTTGCDIVLWGLDWHQGDEILLTDCEHPGIIAIVQAIAARFGITYRFFPVAATLNQGDAAAVLANHLGPKTRLVILSHLLWNTGQVLPLAEIMAVCRRHQGNYPVRVLVDGAQSAGSLPLDFSRLEVDYYAFTGHKWFAGPAGVGGLYIHGDCLGEINPTYVGWRSITYGAKGEPTGWAEGGKRFEVATSAYPQYAGLLAALQLHQRQGTAEERYQAICQRSEFLWRGLNQLPHVHCLATSAPQAGLVSFTVDSPLGHRAIVQKLEEQRIYLRTIADPDCIRACCHYITDEEEINHLLARLADFGP fold1_WT_idx004269 test +nadh O=CC(=O)c1ccccc1 MAEPQPASSGLTDEAALSCCSDPDPSTKDFLLQQTMLRIKDPKKSLDFYTRVLGLTLLQKLDFPSMKFSLYFLAYEDKNDIPKDKTERTAWAFSRKATLELTHNWGTEDDETQSYHNGNSDPRGFGHIGIAVPDVYEACKRFEELGVKFVKKPDDGKMKGLAFVQDPDGYWIEILNPNKMATII fold1_WT_idx004273 test +l-leucine C=Cc1c2[nH]c(c1C)Cc1[nH]c(c(CCC(=O)O)c1C)Cc1[nH]c(c(C)c1CCC(=O)O)Cc1[nH]c(c(C)c1C=C)C2 MGRTVVVLGGGISGLAASYHLSRAPCPPKVVLVESSERLGGWIRSVRGPNGAIFELGPKGIRPAGALGARTLLLVSELGLDSEVLPVRGDHPAAQNRFLYVGGALHALPTGLRGLLRPSPPFSKPLFWAGLRELTKPRGKEPDETVHSFAQRRLGPEVASLAMDSLCRGVFAGNSRELSIRSCFPSLFQAEQTHRSILLGLLLGAGRTPQPDSALIRQALAERWSQWSLRGGLEMLPQALETHLTSRGVSVLRGQPVCGLSLQAEGRWKVSLRDSSLEADHVISAIPASVLSELLPAEAAPLARALSAITAVSVAVVNLQYQGAHLPVQGFGHLVPSSEDPGVLGIVYDSVAFPEQDGSPPGLRVTVMLGGSWLQTLEASGCVLSQELFQQRAQEAAATQLGLKEMPSHCLVHLHKNCIPQYTLGHWQKLESARQFLTAHRLPLTLAGASYEGVAVNDCIESGRQAAVSVLGTEPNS fold1_MD_idx004283 test +4-methylthio-2-oxobutanoate NCCC[C@H](N)C(=O)O MVYPRLLINLKEIEENARKVVEMASRRGIEIVGVTKVTLGDPRFAETLRKAGIGILGESRIRNVLRMKKAGIEGPFMLLRLPMMSELVEDVKHFDYIMVSDPDVAKKVDELSREMKRNVKIIYMIDVGDLREGVWFEKAVEEIAQCRGANIVGIGTNFGCYGGIIPTREKFEILLDIKEKLEKNHGFNIEIVSGGNTPALYALENGEIPEGINQLRIGEAIVLGRDITNNRVIDWLSQNTFLIEAEVIEVKEKPSVPLGKRGLDVFGRKVDFVDRGIRKRAICALGEQDIDSRGLIPVDKGVEVLHASSDHIVLDVTDFGDVKVGDVFRFRMTYSCLLKAMTSPFVEKVYEPSI fold1_WT_idx004292 test +l-norvaline COC1=C(OC)C(=O)C(CC=C(C)C)=C(C)C1=O MISKLKPQFMFLPKKHILSYCRKDVLNLFEQKFYYTSKRKESNNMKNESLLRLINYNRYYNKIDSNNYYNGGKILSNDRQYIYSPLCEYKKKINDISSYVSVPFKINIRNLGTSNFVNNKKDVLDNDYIYENIKKEKSKHKKIIFLLFVSLFGLYGFFESYNPEFFLYDIFLKFCLKYIDGEICADLFLLLGKYNILPYDTSNDSIYACTNIKHLDFINPFGVAAGFDKNGVCIDSILKLGFSFIEIGTITPRGQTGNAKPRIFRDVESRSIINSCGFNNMGCDKVTENLILFRKRQEEDKLLSKHIVGVSIGKNKDTVNIVDDLKYCINKIGRYADYIAINVSSPNTPGLRDNQEAGKLKNIILSVKEEIDNLEKNNIMNDESTYNEDNKIVEKKNNFNKNNSHMMKDAKDNFLWFNTTKKKPLVFVKLAPDLNQEQKKEIADVLLETNIDGMIISNTTTQINDIKSFENKKGGVSGAKLKDISTKFICEMYNYTNKQIPIIASGGIFSGLDALEKIEAGASVCQLYSCLVFNGMKSAVQIKRELNHLLYQRGYYNLKEAIGRKHSKS fold1_MD_idx004293 test +l-phenylalanine O=C(O)[C@@H]1CC(O)=NC(O)=N1 MISKLKPQFMFLPKKHILSYCRKDVLNLFEQKFYYTSKRKESNNMKNESLLRLINYNRYYNKIDSNNYYNGGKILSNDRQYIYSPLCEYKKKINDISSYVSVPFKINIRNLGTSNFVNNKKDVLDNDYIYENIKKEKSKHKKIIFLLFVSLFGLYGFFESYNPEFFLYDIFLKFCLKYIDGEICHDLALLLGKYNILPYDTSNDSIYACTNIKHLDFINPFGVAAGFDKNGVCIDSILKLGFSFIEIGTITPRGQTGNAKPRIFRDVESRSIINSCGFNNMGCDKVTENLILFRKRQEEDKLLSKHIVGVSIGKNKDTVNIVDDLKYCINKIGRYADYIAINVSSPNTPGLRDNQEAGKLKNIILSVKEEIDNLEKNNIMNDESTYNEDNKIVEKKNNFNKNNSHMMKDAKDNFLWFNTTKKKPLVFVKLAPDLNQEQKKEIADVLLETNIDGMIISNTTTQINDIKSFENKKGGVSGAKLKDISTKFICEMYNYTNKQIPIIASGGIFSGLDALEKIEAGASVCQLYSCLVFNGMKSAVQIKRELNHLLYQRGYYNLKEAIGRKHSKS fold1_MD_idx004295 test +l-ethionine N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MIIGVPKEIKNNENRVALTPGGVSQLISNGHRVLVETGAGLGSGFENEAYESAGAEIIADPKQVWDAEMVMKVKEPLPEEYVYFRKGLVLFTYLHLAAEPELAQALKDKGVTAIAYETVSEGRTLPLLTPMSEVAGRMAAQIGAQFLEKPKGGKGILLAGVPGVSRGKVTIIGGGVVGTNAAKMAVGLGADVTIIARNADRLRQLDDIFGHQIKTLISNPVNIADAVAEADLLICAVLIPGAKAPTLVTEEMVKQMKPGSVIVDVAIDQGGIVETVDHITTHDQPTYEKHGVVHYAVANMPGAVPRTSTIALTNVTVPYALQIANKGAVKALADNTALRAGLNTANGHVTYEAVARDLGYEYVPAEKALQDESSVAGA fold1_MD_idx004306 test +nadh NCCCC[C@@H](N)C(=O)O MCYSANGNTFLIVDNTQKRIPEEKKPDFVRENVGDLDGVIFVELVDGKYFMDYYNRDGSMAAFCGNGARAFSQYLIDRGWIKEKEFTFLSRAGEIKVIVDDSIWVRMPGVSEKKEMKVDGYEGYFVVVGVPHFVMEVKGIDELDVEKLGRDLRYKTGANVDFYEVLPDRLKVRTYERGVERETKACGTGVTSVFVVYRDKTGAKEVKIQVPGGTLFLKEENGEIFLRGDVKRCSEE fold1_WT_idx004307 test +l-aspartate N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MIIGVPKEIKNNENRVALTPGGVSQLISNGHRVLVETGAGLGSGFENEAYESAGAEIIADPKQVWDAEMVMKVKEPLPEEYVYFRKGLVLFTYLHLAAEPELAQALKDKGVTAIAYETVSEGRTLPLLTPMSEVAGRMAAQIGAQFLEKPKGGKGILLAGVPGVSRGKVTIIGGGVVGTNAAKMAVGLGADVTIIARSADALRQLDDIFGHQIKTLISNPVNIADAVAEADLLICAVLIPGAKAPTLVTEEMVKQMKPGSVIVDVAIDQGGIVETVDHITTHDQPTYEKHGVVHYAVANMPGAVPRTSTIALTNVTVPYALQIANKGAVKALADNTALRAGLNTANGHVTYEAVARDLGYEYVPAEKALQDESSVAGA fold1_MD_idx004311 test +l-aspartate O=C(O)[C@@H]1C[C@@H](O)CN1 MTIHGFTCIEGHTEGMPVRMVIDGAPTLQGATMNARREDFVAHHDWVRRTLMLEPRGHAHMSGTIFYPPVSDNADFSLLFIETSGCLPMCGHATIGSIAFAIEERLVVPKRPGTVTVDVPAGQIVARYQTDGERVTSVRFTNVPSFLLKRDVEIAIPALGTLAVDIAYGGNFYPIVEVQPNFPGCEHFTPDELLAWGRDVQRAVGDALEVVHPDNPAIRGVRHCMWTGKPIADDAHGRAVVIAGDSLVDRSPCGTGSSARVAQRFARGWLKEGEAYCHESLIGSRFIGRVESTVRLESGVDAVLSSIEGRAWVTGRAQYRVDPSQPYALGFSLQEFVN fold1_WT_idx004311 test +l-aspartate O=C(O)[C@H]1NCC[C@@H]1O MKQVEIIDSHTGGEPTRLVLSGFPALAGATMADKRDALRERHDQWRRACLLEPRGSDVLVGALYCEPVSPDAACGVIFFNNTGYIGMCGHGTIGLIASLHCLGRIAPGAHKIDTPVGPVDAVLHEDGSVTLRNVPAYRYRRQAAVEVPGHGTVIGDIAWGGNWFFLVAEHGLSVRLDNVAALSAFSCATMQALEEQGITGADGARIDHVELFADDEQADSRNFVMCPGKAYDRSPCGTGTSAKLACLAADGKLAEGEQWVQAGITGSRFVGHYQREGDFIRPYITGRAHITARAMLLIDEQDPFAWGI fold1_WT_idx004312 test +l-glutamate O=C(O)[C@@H]1CCCN1 MKQIHVIDSHTGGEPTRLVMKGFPQLHGRSMAEQRDELRELHDRWRRACLLEPRGNDVLVGALYCPPVSADATCGVIFFNNAGYLNMCGHGTIGLVASLQHLGLIAPGVHKIDTPVGQVSATLHEDGAITVANVPSYRYRQHVAVNVPGHGVVHGDIAWGGNWFFLVAEHGQRIELDNREVLTEYTWAMLKALEAQGITGENGAPIDHVELFADDPNADSRNFVMCPGKAYDRSPCGTGTSAKLACLAADGTLAEGQTWVQASITGSQFHGRYERDGERIRPFITGRAHMTADSTLLIDEQDPFAWGI fold1_WT_idx004315 test +nadph O=C(O)[C@@H]1C[C@@H](O)CN1 MRWKRMMQLLDVHCEGEIGKVAIGGVPKIPGDTVADQLHWLNTDPKGRELRHFLVLEPRGAPIGSVNLLLPAKDSRADAAFIILQPDQAHASSGSNSICVTTALLESGMIEMQEPETVVMLETAAGLVKAVAQCRDGHCDSVTLTMVPSFVHELDAQIATESWGEIRFDLAYGGVFYALVDVRQLGLTIEPGNARRLVEAGMLLKGEINQRIQVVHPDIPAISGVAYVMFRDEDPDGAVRTCTTMWPGRVDRSPCGTGNSANLATLHARGRVKPGDSFLSRSIIGSQFTVGLQGLTTVAGRSAVIPTITGRGFTYGIHQVALDAFDPLGGGFVLTDVWGAAAETIKI fold1_WT_idx004320 test +fad O=C(O)C(=O)Cc1ccccc1 MDKLRVAVVGYGNVGRYALEAVQAAPDMELVGVVRRKVLAATPPELTGVRVVTDISQLEGVQGALLCVPTRSVPEYAEAMLRRGIHTVDSYDIHGDLADLRRRLDPVAREHGAAAVISAGWDPGTDSIIRALLEFMAPKGITYTNFGPGMSMGHSVAVKAIPGVRDALSMSIPAGMGVHKRAVYVELEPGADFAEVERAIKTDPYFVRDETRVTQVESVSALMDVGHGVVMERKGVSGATHNQLFRFEMRINNPALTAQVMVAALRAAARQKPGCYTMIEIPVIDYLPGDREAWIRKLV fold1_MD_idx004338 test +d-aspartate CC(=O)C(=O)[O-] MDKLRVAVVGYGNVGRYALEAVQAAPDMELVGVVRRKVLAATPPELTGVRVVTDISQLEGVQGALLCMPTRSVPEYAEAMLRRGIHTVDSYDIHGDLADLRRRLDPVAREHGAAAVISAGWDPGTDSIIRALLEFMAPKGITYTNFGPGMSMGHSVAVKAIPGVRDALSMTIPAGMGVHKRAVYVELEPGADFAEVERAIKTDPYFVRDETRVTQVESVSALMDVGHGVVMERKGVSGATHNQLFRFEMRINNPALTAQVMVAALRAAARQKPGCYTMIEIPVIDYLPGDREAWIRKLV fold1_MD_idx004341 test +l-norleucine CC(=O)C(=O)[O-] MDKLRVAVVGYGNVGRYALEAVQAAPDMELVGVVRRKVLAATPPELTGVRVVTDISQLEGVQGALLCVPTRSVPEYAEAMLRRGIHTVDSYDIHGDLADLRRRLDPVAREHGAAAVISAGLDPGTDSIIRALLEFMAPKGITYTNFGPGMSMGHSVAVKAIPGVRDALSMTIPAGMGVHKRAVYVELEPGADFAEVERAIKTDPYFVRDETRVTQVESVSALMDVGIGVVMERKGVSGATHNQLFRFEMRINNPALTAQVMVAALRAAARQKPGCYTMIEIPVIDYLPGDREAWIRKLV fold1_MD_idx004358 test +l-alpha-aminobutyrate N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MTDTLNPLVAAQEKVRIACEKLGCDPAVYELLKEPQRVIEISIPVKMDDGTVKVFKGWRSAHSSAVGPSKGGVRFHPNVNMDEVKALSLWMTFKGGALGLPYGGGKGGICVDPAELSERELEQLSRGWVRGLYKYLGDRIDIPAPDVNTNGQIMSWFVDEYVKLNGERMDIGTFTGKPVAFGGSEGRNEATGFGVAVVVRESAKRFGIKMEDAKIAVQGFGNVGTFTVKNIERQGGKVCAIADWDRNEGNYALYNENGIDFKELLAYKEANKTLIGFPGAERITDEEFWTKEYDIIVPAALENVITGERAKTINAKLVCEAANGPTTPEGDKVLTERGINLTPDILTNSGGVLVSYYEWVQNQYGYYWTEAEVEEKQEADMMKAIKGVFAVADEYNVTLREAVYMYAIKSIDVAMKLRGWY fold1_MD_idx004380 test +l-alpha-aminobutyrate O=C(CO)[C@@H](O)[C@H](O)CO RHAGSAHTF fold1_WT_idx004380 test +l-phenylalanine OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O GVTFHDDDLIPF fold1_WT_idx004397 test +l-aspartate N[C@@H](CCC(=O)O)C(=O)O MDQTYSLESFLNHVQKRDPNQTEFAQAVREVMTTLWPFLEQNPKYRQMSLLERLVEPERVIQFRVVWVDDRNQIQVNRAWRVQFSSAIGPYKGGMRFHPSVNLSILKFLGFEQTFKNALTTLPMGGGKGGSDFDPKGKSEGEVMRFCQALMTELYRHLGADTDVPAGDIGVGGREVGFMAGMMKKLSNNTACVFTGKGLSFGGSLIRPEATGYGLVYFTEAMLKRHGMGFEGMRVSVSGSGNVAQYAIEKAMEFGARVITASDSSGTVVDESGFTKEKLARLIEIKASRDGRVADYAKEFGLVYLEGQQPWSLPVDIALPCATQNELDVDAAHQLIANGVLAVAEGANMPTTIEATELFQQAGVLFAPGKAANAGGVATSGLEMAQNAARLGWKAEKVDARLHHIMLDIHHACVEHGGEGEQTNYVQGANIAGFVKVADAMLAQGVI fold1_MD_idx004398 test +d-alanine OC[C@H]1O[C@@](O)(CO)[C@@H](O)[C@@H]1O RHAGSAHTF fold1_WT_idx004401 test +d-alanine OC[C@H]1O[C@@](O)(CO)[C@@H](O)[C@@H]1O MAYFNDIAPIKYEGTKTKNMFAFRHYNPEEVVAGKTMEEQLHFALAFWHTITMDGSDPFGGATMERPWDLEGGSELDRAHRRVDAFFEIAEKLGVKYYCFHDIDIAPTGNSLKEFYANLDEITDHLLEKQKATGIKLLWNTANMFSNPRYMNGVSTSNRAEVFAYGAAQVKKGLELSKKLGGENYVFWGGREGYESLLNTDRGLEMDHMAKFFHLAIDYAKSINHLPIFLIEPKPKEPMTHQYDFDAATALAFLQKYDLDKYFKLNLETNHAWLVGHTFEHELNTARTFNALGSIDANQGNYLLGWDTDEFPTLVIDITLAMHQILLNGGLGKGGINFDAKVRRTSFKAEDLILAHIAGMDTYARALKGAAAIIEDKFLSDIVDERYTSYKNTEVGQSIENGTATFESLAAFALEHGDDIELDSNHLEYIKSVLNDYLV fold1_WT_idx004402 test +d-alanine CC(C)(C)C(=O)C(=O)[O-] MTLEIFEYLEKYDYEQVVFCQDKESGLKAIIAIHDTTLGPALGGTRMWTYDSEEAAIEDALRLAKGMTYKNAAAGLNLGGAKTVIIGDPRKDKSEAMFRALGRYIQGLNGRYITAVDVGTTVDDMDIIHEETDFVTGISPSFGSSGNPSPVTAYGVYRGMKAAAKEAFGTDNLEGKVIAVQGVGNVAYHLCKHLHAEGAKLIVTDINKEAVQRAVEEFGASAVEPNEIYGVECDIYAPCALGATVNDETIPQLKAKVIAGSANNQLKEDRHGDIIHEMGIVYAPDYVINAGGVINVADELYGYNRERALKRVESIYDTIAKVIEISKRDGIATYVAADRLAEERIASLKNSRSTYLRNGHDIISRR fold1_MD_idx004402 test +d-alanine O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MAAGVPKIDALESLGNPLEDAKRAAAYRAVDENLKFDDHKIIGIGSGSTVVYVAERIGQYLHDPKFYEVASKFICIPTGFQSRNLILDNKLQLGSIEQYPRIDIAFDGADEVDENLQLIKGGGACLFQEKLVSTSAKTFIVVADSRKKSPKHLGKNWRQGVPIEIVPSSYVRVKNDLLEQLHAEKVDIRQGGSAKAGPVVTDNNNFIIDADFGEISDPRKLHREIKLLVGVVETGLFIDNASKAYFGNSDGSVEVTEK fold1_WT_idx004409 test +d-alanine CCCC(=O)C(=O)[O-] MTLEIFEYLEKYDYEQVVFCQDKESGLKAIIAIHDTTLGPALGGTRMWTYDSEEAAIEDALRLAKGMTYKNAAAGLNLGGAKTVIIGDPRKDKSEAMFRALGRYIQGLNGRYITAVDVGTTVDDMDIIHEETDFVTGISPSFGSSGNPSPVTAYGVYRGMKAAAKEAFGTDNLEGKVIAVQGVGNVAYHLCKHLHAEGAKLIVTDINKEAVQRAVEEFGASAVEPNEIYGVECDIYAPCALGATVNDETIPQLKAKVIAGSANNQLKEDRHGDIIHEMGIVYAPDYVINAGGVINVADELYGYNRERALKRVESIYDTIAKVIEISKRDGIATYVAADRLAEERIASLKNSRSTYLRNGHDIISRR fold1_MD_idx004412 test +o2 O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MAALTQNPQFKKLKTWYEQHGSDLNLRRLFEGDRDRFNRFSLNLNTNHGHILVDYSKNLVTETVMQMLVDVAKSRGVEAARERMFTGEKINFTEDRAVLHVALRNRSNAPILVDGKDVMPEVNRVLEKMKSFCQRVRSGEWKGYSGKAITDVINIGIGGSDLGPLMVTEALKPYSSEGPRVWFVSNIDGTHIAKTLATLNPESSLFIIASKTFTTQETITNAETAKEWFLLSAKDPSAVAKHFVALSTNTAKVKEFGIDPQNMFEFWDWVGGRYSLWSAIGLSIALHVGFDNFEQLLSGAHWMDQHFRTTPLEKNAPVLLALLGIWYINCFGCETHAMLPYDQYLHRFAAYFQQGDMESNGKYITKSGTRVNYQTGPIVWGEPGTNGQHAFYQLIHQGTKMIPCDFLIPVQSQHPIRNGLHHKILLANFLAQTEALMRGKSTEEARKELQAAGRSPEDFEKLLPHKVFEGNRPTNSIVFTKLTPFILGALIAMYEHKIFVQGIIWDINSFDQWGVELGKQLAKKIEPELDGSSPVTSHDSSTNGLINFIKQEREARS fold1_WT_idx004418 test +d-phenylalanine CC(C)(C)C(=O)C(=O)[O-] MALEIFEYLEKYDYEQVVFCQDKESGLKAIIAIHDTTLGPALGGTRMWTYDSEEAAIEDALRLAKGMTYKNAAAGLNLGGAKTVIIGDPRKDKSEAMFRALGRYIQGLNGRYITAEDVGTTVDDMEIIHEETDFVTGISPSFGSSGNPSPVTAYGVYRGMKAAAKEAFGTDNLEGKVIAVQGVGNVAYHLCKHLHAEGAKLIVTDINKEAVQRAVEEFGATAVEPNEIYGVECDIYAPCALGATVNDETIPQLKAKVIAGSANNQLKEDRHGDIIHEMGIVYAPDYVINAGGVINVADELYGYNRERALKRVESIYDTIAKVIEISKRDGIATYVAADRLAEERIASLKNTRSTYLRNGRDIISRR fold1_MD_idx004421 test +d-arginine O=C(O)C/C=C/C=C(\O)C(=O)O MPYVTVKMLEGRTDEQKRNLVEKVTEAVKETTGASEEKIVVFIEEMRKDHYAVAGKRLSDME fold1_WT_idx004424 test +d-alanine [Mg+2] MSDFQREQRKNEHVEIAMAQSDAMHSDFDKMRFVHHSIPSINVNDIDLTSQTPDLTMTYPVYINAMTGGSEWTKNINEKLAVVARETGLAMAVGSTHAALRNPRMAETFTIARKMNPEGMIFSNVGADVPVEKALEAVELLEAQALQIHVNSPQELVMPEGNREFVTWLDNIASIVSRVSVPVIIKEVGFGMSKELMHDLQQIGVKYVDVSGKGGTNFVDIENERRANKDMDYLSSWGQSTVESLLETTAYQSEISVFASGGLRTPLDAIKSLALGAKATGMSRPFLNQVENNGIAHTVAYVESFIEHMKSIMTMLDAKNIDDLTQKQIVFSPEILSWIEQRNLNIHRG fold1_WT_idx004430 test +d-alanine CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3 MTTNAGPLHPYWPQHLRLDNFVPNDRPTWHILAGLFSVTGVLVVTTWLLSGRAAVVPLGTWRRLSLCWFAVCGFIHLVIEGWFVLYYEDLLGDQAFLSQLWKEYAKGDSRYILGDNFTVCMETITACLWGPLSLWVVIAFLRQHPLRFILQLVVSVGQIYGDVLYFLTEHRDGFQHGELGHPLYFWFYFVFMNALWLVLPGVLVLDAVKHLTHAQSTLDAKATKAKSKKN fold1_WT_idx004431 test +d-asparagine CC/C=C/CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MALAAARRVLLQAGSRLGRRGAVDGARRFSNKRVLVEKEGEAGIAVMKFKNPPVNSLSLEFLTEFVISLEKLENDKSIRGVILTSERPGIFSAGLDLMEMYGRNPAHYAEYWKAVQELWLRLYLSNLTLISAINGASPAGGCLMALTCDYRIMADNSKYTIGLNESLLGIVAPFWLKDNYVNTIGHRAAERALQLGTLFPPAEALKVGLVDEVVPEDQVHSKARSVMAKWFTIPDHSRQLTKSMMRKATADNLIKQREADIQNFTSFISRDSIQKSLHVYLEKLKQKKG fold1_WT_idx004434 test +d-methionine CCCC/C=C/CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MAEYLRLPHSLAMIRLCNPPVNAVSPTVIREVRNGLQKAGSDHTVKAIVICGANGNFCAGADIHGFSAFTPGLALGSLVDEIQRYQKPVLAAIQGVALGGGLELALGCHYRIANAKARVGLPEVTLGILPGARGTQLLPRVVGVPVALDLITSGKYLSADEALRLGILDAVVKSDPVEEAIKFAQKIIDKPIEPRRIFNKPVPSLPNMDSVFAEAIAKVRKQYPGVLAPETCVRSIQASVKHPYEVGIKEEEKLFMYLRASGQAKALQYAFFAEKSANKWSTPSGASWKTASAQPVSSVGVLGLGTMGRGIAISFARVGISVVAVESDPKQLDAAKKIITFTLEKEASRAHQNGQASAKPKLRFSSSTKELSTVDLVVEAVFEDMNLKKKVFAELSALCKPGAFLCTNTSALNVDDIASSTDRPQLVIGTHFFSPAHVMRLLEVIPSRYSSPTTIATVMSLSKKIGKIGVVVGNCYGFVGNRMLAPYYNQGFFLLEEGSKPEDVDGVLEEFGFKMGPFRVSDLAGLDVGWKIRKGQGLTGPSLPPGTPVRKRGNSRYSPLGDMLCEAGRFGQKTGKGWYQYDKPLGRIHKPDPWLSTFLSQYREVHHIEQRTISKEEILERCLYSLINEAFRILEEGMAARPEHIDVIYLHGYGWPRHKGGPMFYAASVGLPTVLEKLQKYYRQNPDIPQLEPSDYLRRLVAQGSPPLKEWQSLAGPHGSKL fold1_WT_idx004436 test +d-alanine N=C(O)CC[C@@H](N)C(=O)O MPPSDPIIVLGAGVIGLTTAVRLLEAHLGANVHILADHWPSDALDAQYASTIAGAAHLSFADDGDARQRRWDMRTFDVLYDEWKAVGERTGLMALTQTEMWEGATSHLAVYEGNPDFRVLDPRTAPCSNITHMVSFTSLTIAPTVYLAALEARVRDLGAKLHRAHVPSLGALRTDPALLALYTRPPAAVFVCAGLGARHLVPAPEAAALFPTRGQVVVVRAPWMRAGFTRQVGSLGGGEGGTRTYIIPRCNGEVVLGGTMEQGDWTPYPRDETVTDILTRALQICPDIAPPYARSWPKDDQVAALRSIVVRDAVGFRPSRAGGARVALASAAGMRVVYNYGHGGAGWQSCWGCAEDAVALWAGGAGGARL fold1_MD_idx004437 test +d-alanine CCCC/C=C\CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MALAAARRVLLQAGSRLGRRGAVDGARRFSNKRVLVEKEGEAGIAVMKFKNPPVNSLSLEFLTEFVISLEKLENDKSIRGVILTSERPGIFSAGLDLMEMYGRNPAHYAEYWKAVQELWLRLYLSNLTLISAINGASPAGGCLMALTCDYRIMADNSKYTIGLNESLLGIVAPFWLKDNYVNTIGHRAAERALQLGTLFPPAEALKVGLVDEVVPEDQVHSKARSVMAKWFTIPDHSRQLTKSMMRKATADNLIKQREADIQNFTSFISRDSIQKSLHVYLEKLKQKKG fold1_WT_idx004440 test +d-serine O=C(O)[C@H](O)COP(=O)(O)O MLVSKKPMVLVILDGYGYREEQQDNAIFSAKTPVMDALWANRPHTLIDASGLEVGLPDRQMGNSEVGHVNLGAGRIVYQDLTRLDVEIKDRAFFANPVLTGAVDKAKNAGKAVHIMGLLSAGGVHSHEDHIMAMVELAAERGAEKIYLHAFLDGRDTPPRSAESSLKKFEEKFAALGKGRVASIIGRYYAMDRDNRWDRVEKAYDLLTLAQGEFQADTAVAGLQAAYARDENDEFVKATVIRAEGQPDAAMEDGDALIFMNFRADRAREITRAFVNADFDGFARKKVVNVDFVMLTEYAADIKTAVAYPPASLVNTFGEWMAKNDKTQLRISETEKYAHVTFFFNGGVEESFKGEDRILINSPKVATYDLQPEMSSAELTEKLVAAIKSGKYDTIICNYPNGDMVGHTGVMEAAVKAVEALDHCVEEVAKAVESVGGQLLITADHGNAEQMRDPATGQAHTAHTNLPVPLIYVGDKNVKAVEGGKLSDIAPTMLSLMGMEIPQEMTGKPLFIVE fold1_WT_idx004451 test +d-serine O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O MPSISPFAGKPVDPDRLVNIDALLDAYYTRKPDPAIATQRVAFGTSGHRGSSLTTSFNENHILSISQAIADYRKGAGITGPLFIGIDTHALSRPALKSALEVFAANGVEVRIDAQDGYTPTPVISHAILTYNRDRSSDLADGVVITPSHNPPEDGGYKYNPPHGGPADTDITKVVETAANDYMAKKMEGVKRVSFEDALKAPTTKRHDYITPYVDDLAAVVDMDVIRESGVSIGIDPLGGAAVDYWQPIIDKYGINATIVSKEVDPTFRFMTADWDGQIRMDCSSPYAMARLVGMKDKFDIAFANDTDADRHGIVSGKYGLMNPNHYLAVAIEYLFNNRENWNASAGVGKTVVSSSMIDRVAKEIGRKLVEVPVGFKWFVDGLYNGTLGFGGEESAGASFLRRAGTVWSTDKDGIILGLLAAEITARTKRTPGAAYEDMTRRLGTPYYARIDAPADPEQKAILKNLSPEQIGMTELAGEPILSTLTNAPGNGAAIGGLKVSAKDGWFAARPSGTENVYKIYAESFKSAAHLKAIQTEAQDAISALFAKAAQKNAG fold1_WT_idx004456 test +fad CC1CCc2ccccc2N1 MCRSRQAARSKREESALTHLNTYESVTPDPDVDVIIIGAGISGSAAAKALHDQGASVLVVEANDRIGGRTWTEQEGAPGGPIDYGGMFIGETHTHLIELGTSLGLEMTPSGKPGDDTYIVAGNVLRAPDDQLDPNLPFVPEFLSSLKALDELADSVGWDQPWASPNAAALDSKTVATWLAETIESEEVRRLHTVIVNTLLGADPYEVSLLYWAYYVSECEGIQSLMGTRDGAQWAWWFGGAAQVSWRIADAIGRDKFLLEWPVDRIEHDESGVTLFSGQRSLRARHIVIAMSPLAANQIRFEPALPTSRAQLQARAPMGRYYKVQARYPSSFWVEQGYSGALLDTEDVGVFLLDGTKPTDTLATLIGFIGGSNYDRWAAHTPQERERAFLDLLVKAFGPQAADPSYFHETDWTQQEWAKGGPVTYMPPGVLANFGAALRDPVGKVHFAGTEASFQWSGTMEGGVRAGQKAAAAIAEELERTANKGALV fold1_MD_idx004457 test +l-proline OCC(O)CO MTSENPLLALREKISALDEKLLALLAERRELAVEVGKAKLLSHRPVRDIDRERDLLERLITLGKAHHLDAHYITRLFQLIIEDSVLTQQALLQQHLNKINPHSARIAFLGPKGSYSHLAARQYAARHFEQFIESGCAKFADIFNQVETGQADYAVVPIENTSSGAINDVYDLLQHTSLSIVGEMTLTIDHCLLVSGTTDLSTINTVYSHPQPFQQCSKFLNRYPHWKIEYTESTSAAMEKVAQAKSPHVAALGSEAGGTLYGLQVLERIEANQRQNFTRFVVLARKAINVSDQVPAKTTLLMATGQQAGALVEALLVLRNHNLIMTRLESRPIHGNPWEEMFYLDIQANLESAEMQKALKELGEITRSMKVLGCYPSENVVPVDPT fold1_WT_idx004480 test +l-pipecolate C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O MLTRPREIYLATAVSIGILLSLIAPLGPPLARADGTSQLAELVDAAAERLEVADPVAAFKWRAQLPIEDSGRVEQQLAKLGEDARSQHIDPDYVTRVFDDQIRATEAIEYSRFSDWKLNPASAPPEPPDLSASRSAIDSLNNRMLSQIWSHWSLLSAPSCAAQLDRAKRDIVRSRHLDSLYQRALTTATQSYCQALPPA fold1_WT_idx004481 test +l-proline C/C(=C/C=C\C(=O)[O-])C(=O)[O-] MYRTIETILVDIPTIRPHQLSVTTMRTQTLVLVKITTTDGIVGWGEATTIGGLNYGEESPESVKANIDTYFAPLLTSVKDLNVAQTLKLIRKNINGNRFAKCAIQTALLDIQAKRLGVPLSEVLGGRLRNSLPVLWTLASGDTEKDIAEARKMIELKRHNTFKLKIGARPLQHDVDHVIAIKKALGADISVRVDVNRAWSELECIQGIQQLQDGGIDLIEQPCAIQNTEALARLTHRFDVAIMADEALTGPDSAYRISKNHGADVFAVKIEQSGGLIEACEVAKIAGLAGIDLYGGTMLEGPVGSIASAHAFATFETLAFGTELFGPLLLTEEILKEPLRYENFELHLPTAPGLGIEIDENKVEKLRR fold1_WT_idx004491 test +nadph Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MENTDHTNNEHRLTQLLSIAEECETLDRLKQLVDSGRIFTAYNGFEPSGRIHIAQALITVMNTNNIIECGGQMIIYIADWFAKMNLKMNGDINKIRELGRYFIEVFKACGINLDGTRFIWASEFIASNPSYIERMLDIAEFSTISRVKRCCQIMGRNESDCLKASQIFYPCMQAADVFELVPEGIDICQLGIDQRKVNMLAIEYANDRGLKIPISLSHHMLMSLSGPKKKMSKSDPQGAIFMDDTEQEVSEKISRAYCTDETFDNPIFEYIKYLLLRWFGTLNLCGKIYTDIESIQEDFSSMNKRELKTDVANYINTIIDLVREHFKKPELSELLSNVKSYQQPSK fold1_WT_idx004502 test +dihydrofolate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MQKPIKKDPNRYHGEKMTEFSEWFHNILEEAEIIDQRYPVKGMHVWMPHGFMIRKNTLKILRRILDRDHEEVLFPLLVPEDELAKEAIHVKGFEDEVYWVTHGGLSKLQRKLALRPTSETVMYPMFALWVRSHTDLPMRFYQVVNTFRYETKHTRPLIRVREITTFKEAHTIHATASEAEEQVERAVEIYKEFFNSLGIPYLITRRPPWDKFPGSEYTVAFDTLMPDGKTLQIGTVHNLGQTFARTFEIKFETPEGDHEYVHQTCYGLSDRVIASVIAIHGDESGLCLPPDVAAHQVVIVPIIFKKAAEEVMEACRELRSRLEAAGFRVHLDDRDIRAGRKYYEWEMRGVPLRVEIGPRDLEKGAAVISRRDTGEKVTADLQGIEETLRELMKDILENLRTRAWERMESEIREAETLEEASRIVDEKRGIISFMWCGEEECGMDVEEKVRVDILGIQEEGSGTCINCGREAPTGLTLPEHIS fold1_WT_idx004513 test +nadph N[C@@H](CS)C(=O)O MNQPAIKHALNVKRADDFAQWYQAVIAEAELAEESGVRGCMVIKPWGYGIWERIQKLMDAEIKEAGVENCYFPLFIPLSYFTKEAEHVEGFAKEMAVVTHHRLISDGKGGLTPDPEAKLEEPLVVRPTSETVIGAAMSRWIQSWRDLPLLTNQWANVVRWEMRTRMFLRTSEFLWQEGHTAHVDEADAMKETLRALEMYRAFAEGPLAMPVIAGPKPENERFPGAVETFSIEAMMQDGKALQAGTSHYLGTTFAKAAGIQYQNKEGQQALAHTTSWGVSTRLIGGVIMTHGDDDGLRVPPQVAPQQIVILPMLRDNEGDDALLAYCEEIRASLVKLSVFGERIRVLLDKRPGKATQKRWAWVKKGMPLILEIGGRDAEGGLVSVLRRDRLWRQDAKPNFVGQAKDDFLASAATELESIQAALYDEARARRDAQIVRDVTDLEGLKGYFAEGNKYPGWVEMGWAKPTGEALDKVVEQLKALKLTIRNTPMDAEKPVGACPFTGEPAVEKILIARSY fold1_WT_idx004523 test +riboflavin-5-phosphate N[C@@H](CS)C(=O)O MLKYRTLSRSCHIFHPKSLSNNTLKSETTQELLQTVGFVRRSQVGLFQWLPLGLRSLNKVSNAIRNRMDSDGGAIEVSLSAISSKALWQATDRWNNSELFKLKDSKGKQYCLTATCEEDITDLMKNYIASYKDMPITIYQMTRKYRDEIRPRGGILRGREFLMKDAYSFASNEEDAFASFQKLDDTYNKIFKDLKIPFVSAWADSGDIGGEFSKEFHLIHESGEDTLMSCKHCGDISTLDMSQSYPEKDGQYSGDVDCKYALTKDHSTLICFYYPKDRQLNWNLALNAMDKDIDLTLRNKPNDHVLQVYEKDNEDIMFSKILRVMDCRLNSKSNFPDFPLKKYLKNNFGQISDVSIVDAQENEICGKCEEGRLEPLKSIEVGHIFLLGNKYSKPLNVKFVDKENKNETFVHMGCYGIGVSRLVGAIAELGRDSNGFRWPAIMAPYKVSICTGPNNPENSQRLQDVKSELLNDPTMQNLQNDILDQFNEKLGIGARIKLSHAMGIPLCVIVGSKSWPNVEIEVRGIRWGEKDLWRKQFEKRCSELQWKCTKNEHGIEKHTVPIQHLAEVIGVLLKDM fold1_WT_idx004524 test +biopterin O=C(O)[C@@H]1CCCN1 MQKPIKKDPNRYHGEKMTEFSEWFHNILEEAEIIDQRYPVKGMHVWMPHGFMIRKNTLKILRRILDRDHEEVLFPLLVPEDELAKEAIHVKGFEDEVYWVTHGGLSKLQRKLALRPTSETVMYPMFALWVRSHTDLPMRFYQVVNTFRYETKHTRPLIRVREITTFKEAHTIHATASEAEEQVERAVEIYKEFFNSLGIPYLITRRPPWDKFPGSEYTVAFDTLMPDGKTLQIGTVHNLGQTFARTFEIKFETPEGDHEYVHQTCYGLSDRVIASVIAIHGDESGLCLPPDVAAHQVVIVPIIFKKAAEEVMEACRELRSRLEAAGFRVHLDDRDIRAGRKYYEWEMRGVPLRVEIGPRDLEKGAAVISRRDTGEKVTADLQGIEETLRELMKDILENLRTRAWERMESEIREAETLEEASRIVDEKRGIISFMWCGEEECGMDVEEKVRVDILGIQEEGSGTCINCGREAPTGLTLPEHIS fold1_WT_idx004527 test +nadh C[C@@H](N)C(=O)O MAKIVVIGAGVAGLTTALQLLRKGHEVTIVSEFTPGDLSIGYTSPWAGANWLTFYDGGKLADYDAVSYPILRELARSSPEAGIRLISQRSHVLKRDLPKLEVAMSAICQRNPWFKNTVDSFEIIEDRSRIVHDDVAYLVEFRSVCIHTGVYLNWLMSQCLSLGATVVKRRVNHIKDANLLHSSGSRPDVIVNCSGLFARFLGGVEEKKMYPIRGQVVLVRNSLPFMASFSSTPEKENEDEALYIMTRFDGTSIIGGCFQPNNWSSEPDPSLTHRILSRALDRFPELTKDGPLDIVRECVGHRPGREGGPRVELEKIPGVGFVVHNYGAAGAGYQSSYGMADEAVSYVERALTRPNL fold1_MD_idx004546 test +1-pyrroline-2-carboxylate CC(C)[C@@H](N)C(=O)O MAKIVVIGAGVAGLTTALQLLRKGHEVTIVSEFTPGDLSIGYTSPWAGANWLTFYDGGKLADYDAVSYPILRELARSSPEAGIRLISQRSHVLKRDLPKLEVAMSAICQRNPWFKNTVDSFEIIEDRSRIVHDDVAYLVEFRSVCIHTGVYLNWLMSQCLSLGATVVKRRVNHIKDANLLHSSGSRPDVIVNCSGLFARFLGGVEDKKMYPIRGQVVLVRNSLPFMASFSSTPEKENEDEALYIMTRFDGTSIIGGCAQPNNWSSEPDPSLTHRILSRALDRFPELTKDGPLDIVRECVGHRPGREGGPRVELEKIPGVGFVVHNYGAAGAGYQSSYGMADEAVSYVERALTRPNL fold1_MD_idx004547 test +1-pyrroline-2-carboxylate CC(C)[C@@H](N)C(=O)O MRVVVIGAGVIGLSTALCIHERYHSVLQPLDVKVYADRFTPFTTTDVAAGLWQPYTSEPSNPQEANWNQQTFNYLLSHIGSPNAANMGLTPVSGYNLFREAVPDPYWKDMVLGFRKLTPRELDMFPDYRYGWFNTSLILEGRKYLQWLTERLTERGVKFFLRKVESFEEVARGGADVIINCTGVWAGVLQPDPLLQPGRGQIIKVDAPWLKNFIITHDLERGIYNSPYIIPGLQAVTLGGTFQVGNWNEINNIQDHNTIWEGCCRLEPTLKDAKIVGEYTGFRPVRPQVRLEREQLRFGSSNTEVIHNYGHGGYGLAIHWGCALEVAKLFGKVLEERNLLTMPPSHL fold1_MD_idx004550 test +1-pyrroline-2-carboxylate O=C(O)[C@H]1CCCN1 MRVVVIGAGVIGLSTALCIHERYHSVLQPLDVKVYADRFTPFTTTDVAAGLWQPYTSEPSNPQEANWNQQTFNYLLSHIGSPNAANMGLTPVSGYNLFREAVPDPYWKDMVLGFRKLTPRELDMFPDYRYGWFNTSLILEGRKYLQWLTERLTERGVKFFLRKVESFEEVARGGADVIINCTGVWAGVLQPDPLLQPGRGQIIKVDAPWLKNFIITHDLERGIYNSPFIIPGLQAVTLGGTFQVGNWNEINNIQDHNTIWEGCCRLEPTLKDAKIVGEYTGFRPVRPQVRLEREQLRFGSSNTEVIHNYGHGGYGLTIHWGCALEVAKLFGKVLEERNLLTMPPSHL fold1_MD_idx004552 test +delta1-piperideine-2-carboxylate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MDLPKAYDPKSVEPKWAEKWAKNPFVANPKSGKPPFVIFMPPPNVTGSLHMGHALDNSLQDALIRYKRMRGFEAVWLPGTDHAGIATQVVVERLLLKEGKTRHDLGREKFLERVWQWKEESGGTILKQLKRLGASADWSREAFTMDEKRSRAVRYAFSRYYHEGLAYRAPRLVNWCPRCETTLSDLEVETEPTPGKLYTLRYEVEGGGFIEIATVRPETVFADQAIAVHPEDERYRHLLGKRARIPLTEVWIPILADPAVEKDFGTGALKVTPAHDPLDYEIGERHGLKPVSVINLEGRMEGERVPEALRGLDRFEARRKAVELFREAGHLVKEEDYTIALATCSRCGTPIEYAIFPQWWLRMRPLAEEVLKGLRRGDIAFVPERWKKVNMDWLENVKDWNISRQLWWGHQIPAWYCEDCQAVNVPRPERYLEDPTSCEACGSPRLKRDEDVFDTWFSSALWPLSTLGWPEETEDLKAFYPGDVLVTGYDILFLWVSRMEVSGYHFMGERPFKTVLLHGLVLDEKGQKMSKSKGNVIDPLEMVERYGADALRFALIYLATGGQDIRLDLRWLEMARNFANKLYNAARFVLLSREGFQAKEDTPTLADRFMRSRLSRGVEEITALYEALDLAQAAREVYELVWSEFCDWYLEAAKPALKAGNAHTLRTLEEVLAVLLKLLHPMMPFLTSELYQALTGKEELALEAWPEPGGRDEEAERAFEALKQAVTAVRALKAEAGLPPAQEVRVYLEGETAPVEENLEVFRFLSRADLLPERPAKALVKAMPRVTARMPLEGLLDVEEWRRRQEKRLKELLALAERSQRKLASPGFREKAPKEVVEAEEARLKENLEQAERIREALSQIG fold1_WT_idx004556 test +nadp+ CC(C)[C@@H](N)C(=O)O MRVVVIGAGVIGLSTALCIHERYHSVLQPLDVKVYADRFTPFTTTDVAAGLWQPYTSEPSNPQEANWNQQTFNYLLSHIGSPNAANMGLTPVSGYNLFREAVPDPYWKDMVLGFRKLTPRELDMFPDYRYGWFNTSLILEGRKYLQWLTERLTERGVKFFLRKVESFEEVARGGADVIINCTGVWAGVLQPDPLLQPGRGQIIKVDAPWLKNFIITHDLEDGIGNSPYIIPGLQAVTLGGTFQVGNWNEINNIQDHNTIWEGCCRLEPTLKDAKIVGEYTGFRPVRPQVRLEREQLRFGSSNTEVIHNYGHGGYGLTIHWGCALEVAKLFGKVLEERNLLTMPPSHL fold1_MD_idx004559 test +pyruvate NCCCC[C@@H](N)C(=O)O MRVVVIGAGVIGLSTALCIHERYHSVLQPLDVKVYADRFTPFTTTDVAAGLWQPYTSEPSNPQEANWNQQTFNYLLSHIGSPNAANMGLTPVSGYNLFREAVPDPYWKDMVLGFRKLTPRELDMFPDYRYGWFNTSLILEGRKYLQWLTERLTERGVKFFLRKVESFEEVARGGADVIINCTGVWAGVLQPDPLLQPGRGQIIKVDAPWLKNFIITHDLDRGIGNSPYIIPGLQAVTLGGTFQVGNWNEINNIQDHNTIWEGCCRLEPTLKDAKIVGEYTGFRPVRPQVRLEREQLRFGSSNTEVIHNYGHGGYGLTIHWGCALEVAKLFGKVLEERNLLTMPPSHL fold1_MD_idx004563 test +pyruvate N[C@H](CO)C(=O)O MRVVVIGAGVIGLSTALCIHERYHSVLQPLDVKVYADRFTPFTTTDVAAGLWQPYTSEPSNPQEANWNQQTFNYLLSHIGSPNAANMGLTPVSGYNLFREAVPDPYWKDMVLGFRKLTPRELDMFPDYRYGWFNTSLILEGRKYLQWLTERLTERGVKFFLRKVESFEEVARGGADVIINCTGVWAGVLQPDPLLQPGRGQIIKVDAPWLKNFIITHDLERGIYNSPYIIPGLQAVTLGGTFQVGNWNEINNIQDHNTIWEGCCRLEPTLKDAKIVGEYTGFRPVRPQVRLEREQLRFGSSNTEVIHNYGHGGYGLAIHWGCALEVAKLFGKVLEERNLLTMPPSHL fold1_MD_idx004564 test +oxaloacetate C[C@@H](N)C(=O)O MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTRGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL fold1_MD_idx004570 test +n,n-dimethylglycine N[C@H](CC(=O)O)C(=O)O MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTRGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL fold1_MD_idx004575 test +n6-(delta2-isopentenyl)-adenine N=C(N)NCCC[C@@H](N)C(=O)O MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSHAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL fold1_MD_idx004580 test +hexacyanoferrate(iii) CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS MERLFYPKVVAVIGASPQEGKVGNTIMKNLRNFSGTVYAVNPKYREILGFPCYPSVLKIPENVDLAIIVVPAKLVPKAVEECGRKDVEGAVVISAGFKEAGIEGAKLERELVEVAERYGVKLVGPNCLGMINTEIAMNATFSRVAPEKGRIAFLSQSGAFILAVLEWSKRNGVGFSKVVSLGNKAMLDESDFLEYLAKDDSTDVILIYMEGVEDGRKFMRVAKSVARRKPVVVMKAGKSQSGAKAASSHTGSLAGSYEAYRAAFRQSGVIEASSVEELFDFALLLLKYRKAGNLAILTNSGGPGVMAADACDQFGVPLANFNFETIRKLKEFLPAESNFYNPVDILGDASAERFSRSLQILSEDENVDIVLTILTPTAQMDFLKAAESVVGKNAVCCFMGGESVDESERILRSSGIPNFFDPVRAVRAISVLGRYSKISAKERVKEDLDVSVEREKAEEIIEKLLESGGRVVGAEGLPVLEAYGIEVAPYGIARNVDEARDIAESIGYPVVLKVVSPDVVHKSDVGGVKLNVGENDLEKAFFEILSNVEGRMPKARIEGVLVQKMVDGGKELIVGMKRDPQFGPMIMFGMGGVYVEVLKDVSFRIAPITRREAHEMVREVKAYRILRGLRGEKPADIDAIADLLLRVSKLSLDHPEVLEMDLNPVKVFESGYAVVDFRMVLGEEV fold1_WT_idx004590 test +nadh CCC(=O)[O-] MPMSDAYRALYQRSIDDPAAFWGEQAQRIDWQTPYAAVLDDARLPFARWFVGGRTNLCHNAVDRHLATRGEQAALVYVSTETGIETTYTYRALHREVNRMAACLQALGVRRGDRVLIYLPMIPEAAFAMLACARIGAIHSVVFGGFASNSLATRIDDATPRVIVSADAGSRGGKVVEYKPLLDAAIDLAVHKPAHVLLVDRKLAPMQHRPHDIDYAALARQHTHADVPCEWMESSEPSYILYTSGTTGKPKGVQRDTGGYAVALAASMPLIFGAQAGDTMFTASDVGWVVGHSYIVYAPLLAGLATVMYEGTPVRPDGAIWWRIVEQYRVNVMFTAPTAIRVLKKQDPALLRRHDLSSLRRLFLAGEPLDEPTARWIGDALGKPIIDNYWQTETGWPMLAIPQGVAPSTPKLGSPGFPVYGYRLDILDEATGQPCAPGEKGLLAVAAPLPPGCMSTVWGDDARFLKTYWSAFPGRPLYSSFDWGVRDEAGYITILGRTDDVINVAGHRLGTREIEESLSSHPAIAEVAVVGVADPLKGQVAMGFAIVRDAARVAEPAGRMALEGELMRTVEGQLGAVARPSRVFFVNALPKTRSGKLLRRAMQAVAEGRDPGDLTTIEDPTALAQVREAMQA fold1_WT_idx004594 test +nadph C[C@@H](N)C(=O)O MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTEDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL fold1_MD_idx004599 test +lipoamide N[C@H](CC(=O)O)C(=O)O MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSHAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL fold1_MD_idx004603 test +nadh C[C@@H](N)C(=O)O MHSQKRVVVLGSGVIGLSGALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPPSECPPGAIGVTYDTLSVHAPKYCRYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAMEKEVTLVHAYGFSSAGYQQSWGAVEDVAQLVDEAFQRYHGAARESKL fold1_MD_idx004606 test +nadh N[C@H](CS)C(=O)O MRVVVIGAGVIGLSTALCIHERYHSVLQPLDIKVYADRFTPLTTTDVAAGLWQPYLSDPNNPQEADWSQQTFDYLLSHVHSPNAENLGLFLISGYNLFHEAIPDPSWKDTVLGFRKLTPLELDMFPDYGYGWFHTSLILEGKNYLQWLTERLTERGVKFFQRKVESFEEVAREGADVIVNCTGVWAGALQRDPLLQPGRGQIMKVDAPWMKHFILTHDPERGIYNSPYIIPGTQTVTLGGIFQLGNWSELNNIQDHNTIWEGCCRLEPTLKNARIIGERTGFRPVRPQIRLEREQLRTGPSNTEVIHNYGHGGYGLTIHWGCALEAAKLFGRILEEKKLSRMPPSHL fold1_MD_idx004616 test +nadh C[C@@H](N)C(=O)O MRVVVIGAGVIGLSTALCIHERYHSVLQPLDIKVYADRFTPLTTTDVAAGLWQPYLSDPNNPQEADWSQQTFDYLLSHVHSPNAENLGLFLISGYNLFHEAIPDPSWKDTVLGFRKLTPLELDMFPDYGYGWFHTSLILEGKNYLQWLTERLTERGVKFFQRKVESFEEVAREGADVIVNCTGVWAGALQRDPLLQPGRGQIMKVDAPWMKHFILTHDPERGIYNSPYIIPGTQTVTLGGIFQLGNWSELNNIQDHNTIWEGCCRLEPTLKNARIIGERTGFRPVRPQIRLEREQLRTGPSNTEVIHNYGHGGYGLTIHWGCALEAAKLFGRILEEKKLSRMPPSHL fold1_MD_idx004617 test +9,10-phenanthroquinone NCCCCNCCCN MTKSALADTKEEPHVPFGEIQGYTPCGVPAYSNGHDGFFSGERSIDGNLFCGFKYQCVEFARRWLYEAKGLVLPDVNWAAHIFDLTEVHDASTATPVPCVKVSNGTAAKPVADSLLIYAVNEDAPWGHVAVITEVGDKWVRIADQNHRFHKWKGTYSAELLLKHEGSVWTVEDHAAEGIFVPLGWVTFPSRPNRNPKEPLVLHESLYFKQPEKPFLRRVVFTPENRKTDWLDLTNEAEAEFYKTFGKEATRGGVYESCYYLMNRELYLNCVRYGTQLHSFFLEATKQVLESDDKLRRFRIPEEYWPRIRHSWKTQPHAITGRFDFVFDENTQEFKCFEYNADSASTLLECAVIQEKWANSVGLDDNATRSSGKFMPQTLVRAWEMTGLKGRVHFLVDDDGEERYTALYVMEKAREAGIDAKLCVMFDEFHFDEKGAVVDSDGIPVTAVWKTWMWETAISDHQAAREQRGAEWKPTPKDKVRLCDILLGNNWDIRVFEPMWKLIPSNKAILPIIYNNHPDHPAILPASYELTDELRRTGYAKKPIVGRVGRNVTVTEPDGKVLAESDGNFSNRDMVYQQLFRIPKRGDYYAILGGWMLGDTYSGTGVREDKKLITGLESPFGPVRIQM fold1_WT_idx004631 test +nadph NCc1ccccc1 MSNKCDVVVVGGGISGMAAAKLLHDSGLNVVVLEARDRVGGRTYTLRNQKVKYVDLGGSYVGPTQNRILRLAKELGLETYKVNEVERLIHHVKGKSYPFRGPFPPVWNPITYLDHNNFWRTMDDMGREIPSDAPWKAPLAEEWDNMTMKELLDKLCWTESAKQLATLFVNLCVTAETHEVSALWFLWYVKQCGGTTRIISTTNGGQERKFVGGSGQVSERIMDLLGDRVKLERPVIYIDQTRENVLVETLNHEMYEAKYVISAIPPTLGMKIHFNPPLPMMRNQMITRVPLGSVIKCIVYYKEPFWRKKDYCGTMIIDGEEAPVAYTLDDTKPEGNYAAIMGFILAHKARKLARLTKEERLKKLCELYAKVLGSLEALEPVHYEEKNWCEEQYSGGCYTTYFPPGILTQYGRVLRQPVDRIYFAGTETATHWSGFMEGAVEAGERAAREILHAMGKIPEDEIWQSEPESVDVPAQPITTTFLERHLPSVPGLLRLIGLTTIFSATALGFLAHKRGLLVRV fold1_MD_idx004632 test +fad NCCc1ccccc1 MSNKCDVVVVGGGISGMAAAKLLHDSGLNVVVLEARDRVGGRTYTLRNQKVKYVDLGGSYVGPTQNRILRLAKELGLETYKVNEVERLIHHVKGKSYPFRGPFPPVWNPITYLDHNNFWRTMDDMGREIPSDAPWKAPLAEEWDNMTMKELLDKLCWTESAKQLATLFVNLCVTAETHEVSALWFLWYVKQCGGTTRIISTTNGGQERKFVGGSGQVSERIMDLLGDRVKLERPVIYIDQTRENVLVETLNHEMYEAKYVISAIPPTLGMKIHFNPPLPMMRNQMITRVPLGSVIKCIVYYKEPFWRKKDYCGTMIIDGEEAPVAYTLDDTKPEGNYAAIMGFILAHKARKLARLTKEERLKKLCELYAKVLGSLEALEPVHYEEKNWCEEQYSGGCYTTYFPPGILTQYGRVLRQPVDRIYFAGTETATHWSGWMEGAVEAGERAAREILHAMGKIPEDEIWQSEPESVDVPAQPITTTFLERHLPSVPGLLRLIGLTTIFSATALGFLAHKRGLLVRV fold1_MD_idx004634 test +br- NCCc1ccc([N+](=O)[O-])cc1 MSNKCDVVVVGGGISGMAAAKLLHDSGLNVVVLEARDRVGGRTYTLRNQKVKYVDLGGSYVGPTQNRILRLAKELGLETYKVNEVERLIHHVKGKSYPFRGPFPPVWNPITYLDHNNFWRTMDDMGREIPSDAPWKAPLAEEWDNMTMKELLDKLCWTESAKQLATLFVNLCVTAETHEVSALWFLWYVKQCGGTTRIISTTNGGQERKFVGGSGQVSERIMDLLGDRVKLERPVIYIDQTRENVLVETLNHEMYEAKYVISAIPPTLGMKIHFNPPLPMMRNQMITRVPLGSVIKCIVYYKEPFWRKKDYCGTMIIDGEEAPVAYTLDDTKPEGNYAAIMGFILAHKARKLARLTKEERLKKLCELYAKVLGSLEALEPVHYEEKNWCEEQYSGGCYTTYFPPGILTQYGRVLRQPVDRIYFAGTETATHWSGFMEGAVEAGERAAREILHAMGKIPEDEIWQSEPESVDVPAQPITTTFLERHLPSVPGLLRLIGLTTIFSATALGFLAHKRGLLVRV fold1_MD_idx004635 test +methyl red NCc1ccccc1 MSNKCDVVVVGGGISGMAAAKLLHDSGLNVVVLEARDRVGGRTYTLRNQKVKYVDLGGSYVGPTQNRILRLAKELGLETYKVNEVERLIHHVKGKSYPFRGPFPPVWNPITYLDHNNFWRTMDDMGREIPSDAPWKAPLAEEWDNMTMKELLDKLCWTESAKQLATLFVNLCVTAETHEVSALWFLWYVKQCGGTTRIISTTNGGQERKFVGGSGQVSERIMDLLGDRVKLERPVIYIDQTRENVLVETLNHEMYEAKYVISAIPPTLGMKIHFNPPLPMMRNQMITRVPLGSVIKCIVYYKEPFWRKKDYCGTMIIDGEEAPVAYTLDDTKPEGNYAAIMGFILAHKARKLARLTKEERLKKLCELYAKVLGSLEALEPVHYEEKNWCEEQYSGGCYTTYFPPGILTQYGRVLRQPVDRIYFAGTETATHWSGHMEGAVEAGERAAREILHAMGKIPEDEIWQSEPESVDVPAQPITTTFLERHLPSVPGLLRLIGLTTIFSATALGFLAHKRGLLVRV fold1_MD_idx004638 test +1-nitrobutane N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSVGFIGAGQLAYALARGFTAAGILSAHKIIASSPEMNLPTVSALRKMGVNLTRSNKETVKHSDVLFLAVKPHIIPFILDEIGADVQARHIVVSCAAGVTISSVEKKLMAFQPAPKVIRCMTNTPVVVQEGATVYATGTHALVEDGQLLEQLMSSVGFCTEVEEDLIDAVTGLSGSGPAYAFMALDALADGGVKMGLPRRLAIQLGAQALLGAAKMLLDSEQHPCQLKDNVCSPGGATIHALHFLESGGFCSLLINAVEASCIRTRELQSMADQEKISPAALKKTLLDRVKLESPTVSTLTPSSPGKLLTRSLALGGKKD fold1_MD_idx004647 test +nadph N[C@H](CCC(=O)O)C(=O)O MADYQGKNVVIIGLGLTGLSCVDFFLARGVTPRVMDTRMTPPGLDKLPEAVERHTGSLNDEWLMAADLIVASPGIALAHPSLSAAADAGIEIVGDIELFCREAQAPIVAITGSNGKSTVTTLVGEMAKAAGVNVGVGGNIGLPALMLLDDECELYVLELSSFQLETTSSLQAVAATILNVTEDHMDRYPFGLQQYRAAKLRIYENAKVCVVNADDALTMPIRGADERCVSFGVNMGDYHLNHQQGETWLRVKGEKVLNVKEMKLSGQHNYTNALAALALADAAGLPRASSLKALTTFTGLPHRFEVVLEHNGVRWINDSKATNVGSTEAALNGLHVDGTLHLLLGGDGKSADFSPLARYLNGDNVRLYCFGRDGAQLAALRPEVAEQTETMEQAMRLLAPRVQPGDMVLLSPACASLDQFKNFEQRGNEFARLAKELG fold1_WT_idx004651 test +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MDWQKSLTLIVALTLSRGIGLKNDLPWKLKSDMMFFKRVTSGLLVTRSTGQMNVVLMGRKTWESLPAHFRPLKNRINVVISRQEVLDLGGGAYHARSLDDALALLSQIYDSTSKIQLNRVFVIGGGELYKAAMEHSRLNRIIATVIHNEVDCDVFFPIDFRSSQSCLPWRKQDHSVLEAWVGSKVPQGKINENGFIYEFEMWIRDI fold1_MD_idx004651 test +nad+ N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2 MIVSFMVAMDENRVIGKDNNLPWRLPSELQYVKKTTMGHPLIMGRKNYEAIGRPLPGRRNIIVTRNEGYHVEGCEVAHSVEEVFELCKNEEEIFIFGGAQIFDLFLPYVDKLYITKIHHAFEGDTFFPEMDMTNWKEVFVEKGLTDEKNPYTYYYHVYEKQQ fold1_MD_idx004660 test +nad+ N=C(O)CC[C@H](N)C(=O)O MSTKYIFVTGGGTSSMGKGIVAASLGRLLKNRGLKVTVQKFDPYLNIDPGTMSPYQHGEVFVTDDGAETDLDLGHYERFIDINLNKYSNVTSGKVYSEILRKERKGEYLGATVQMVPHVTNMLKEKIKRAATTTDADIIITEVGGTVGDMESLPFIEALRQMKAEVGADNVMYIHTVPILHLRAAGELKTKIAQNATKTLREYGIQANMLVLRSEVPITTEMRDKIAMFCDVAPEAVIQSLDVEHLYQIPLNLQAQNMDQIVCDHLKLDAPKADMTEWSAMVDHVMNLKKKVKIALVGKYVELPDAYISVTEALKHAGYSSDAEVDINWVNANDVTDENVAELVGDAAGIIVPGGFGHRGTEGKIAAIKYARENDVPMLGICLGMQLTAVEFARNVLGLEGAHSFELDPETKYPVIDIMRDQVDVEDMGGTLRLGLYPAKLKNGSRAKAAYNDAEVVQRRHRHRYEFNNKFREDFEKAGFVFSGVSPDNRLVEIVELSDKKFFVACQYHPELQSRPNRPEELYTEFIRVAVENSK fold1_WT_idx004662 test +nad+ N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 MSTKYIFVTGGGTSSMGKGIVAASLGRLLKNRGLKVTVQKFDPYLNIDPGTMSPYQHGEVFVTDDGAETDLDLGHYERFIDINLNKYSNVTSGKVYSEILRKERKGEYLGATVQMVPHVTNMLKEKIKRAATTTDADIIITEVGGTVGDMESLPFIEALRQMKAEVGADNVMYIHTVPILHLRAAGELKTKIAQNATKTLREYGIQANMLVLRSEVPITTEMRDKIAMFCDVAPEAVIQSLDVEHLYQIPLNLQAQNMDQIVCDHLKLDAPKADMTEWSAMVDHVMNLKKKVKIALVGKYVELPDAYISVTEALKHAGYSSDAEVDINWVNANDVTDENVAELVGDAAGIIVPGGFGHRGTEGKIAAIKYARENDVPMLGICLGMQLTAVEFARNVLGLEGAHSFELDPETKYPVIDIMRDQVDVEDMGGTLRLGLYPAKLKNGSRAKAAYNDAEVVQRRHRHRYEFNNKFREDFEKAGFVFSGVSPDNRLVEIVELSDKKFFVACQYHPELQSRPNRPEELYTEFIRVAVENSK fold1_WT_idx004663 test +dihydrolipoamide O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O MGNNVVVLGTQWGDEGKGKIVDLLTERAKYVVRYQGGHNAGHTLVINGEKTVLHLIPSGILRENVTSIIGNGVVLSPAALMKEMKELEDRGIPVRERLLLSEACPLILDYHVALDNAREKARGAKAIGTTGRGIGPAYEDKVARRGLRVGDLFDKETFAEKLKEVMEYHNFQLVNYYKAEAVDYQKVLDDTMAVADILTSMVVDVSDLLDQARQRGDFVMFEGAQGTLLDIDHGTYPYVTSSNTTAGGVATGSGLGPRYVDYVLGILKAYSTRVGAGPFPTELFDETGEFLCKQGNEFGATTGRRRRTGWLDTVAVRRAVQLNSLSGFCLTKLDVLDGLKEVKLCVAYRMPDGREVTTTPLAADDWKGVEPIYETMPGWSESTFGVKDRSGLPQAALNYIKRIEELTGVPIDIISTGPDRTETMILRDPFDA fold1_WT_idx004672 test +dihydrolipoamide N[C@@H](CC(=O)O)C(=O)O MGNNVVVLGTQWGDEGKGKIVDLLTERAKYVVRYQGGHNAGHTLVINGEKTVLHLIPSGILRENVTSIIGNGVVLSPAALMKEMKELEDRGIPVRERLLLSEACPLILDYHVALDNAREKARGAKAIGTTGRGIGPAYEDKVARRGLRVGDLFDKETFAEKLKEVMEYHNFQLVNYYKAEAVDYQKVLDDTMAVADILTSMVVDVSDLLDQARQRGDFVMFEGAQGTLLDIDHGTYPYVTSSNTTAGGVATGSGLGPRYVDYVLGILKAYSTRVGAGPFPTELFDETGEFLCKQGNEFGATTGRRRRTGWLDTVAVRRAVQLNSLSGFCLTKLDVLDGLKEVKLCVAYRMPDGREVTTTPLAADDWKGVEPIYETMPGWSESTFGVKDRSGLPQAALNYIKRIEELTGVPIDIISTGPDRTETMILRDPFDA fold1_WT_idx004676 test +dihydrolipoamide N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MTRAEVGLVWAQSTSGVIGRGGDIPWSVPENLTRFKEVTMGHTVIMGRRTWESLPAKVRPLPGRRNVVVSRRPDFVAEGARVAGSLEAALAYAGSDPAPWVIGGAQIYLLALPHATRCEVTEIEIDLRRDDDDALAPALDDSWVGETGEWLASRSGLRYRFHSYRRDPRSSVRGCSPSRPS fold1_MD_idx004676 test +dihydrolipoamide N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MTRAEVGLVWAQSTSGVIGRGGDIPWSVPELLTRFKEVTMGHTVIMGRRTWESLPAKVRPLPGRRNVVVSRRPDFVAEGARVAGSLEAALAYAGSDPAPWVIGGAQIYLLALPHATRCEVTEIEIDLRRDDDDALAPALDDSWVGETGEWLASRSGLRYRFHSYRRDPRSSVRGCSPSRPS fold1_MD_idx004677 test +dihydrolipoamide N=C(O)OP(=O)(O)O MIKSALLVLEDGTQFHGRAIGATGSAVGEVVFNTSMTGYQEILTDPSYSRQIVTLTYPHIGNVGTNDADEESSQVHAQGLVIRDLPLIASNFRNTEDLSSYLKRHNIVAIADIDTRKLTRLLREKGAQNGCIIAGDNPDAALALEKARAFPGLNGMDLAKEVTTAEAYSWTQGSWTLTGGLPEAKKEDELPFHVVAYDFGAKRNILRMLVDRGCRLTIVPAQTSAEDVLKMNPDGIFLSNGPGDPAPCDYAITAIQKFLETDIPVFGICLGHQLLALASGAKTVKMKFGHHGGNHPVKDVEKNVVMITAQNHGFAVDEATLPANLRVTHKSLFDGTLQGIHRTDKPAFSFQGHPEASPGPHDAAPLFDHFIELIEQYRKTAK fold1_WT_idx004679 test +2-oxoglutarate N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MNQQKSLTLIVALTTSYGIGRSNSLPWKLKKEISYFSRVTSFVPTFDSFESMNVVLMGRKTWESIPLQSRPLKGRINVVITRNESLDLGNGIHSAKSLDHALELLYRTYGSESSVQINRIFVIGGAQLYKAAMDHPKLDRIMATIIYKDIHCDVFFPLKFRDKEWSSVWKKEKHSDLESWVGTKVPHGKINEDGFDYEFEMWTRDL fold1_MD_idx004681 test +lipoamide N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2 MNQQKSLTLIVALTTSYGIGRSNSLPWKLKKEISYFSRVTSFVPTFDSFESMNVVLMGRKTWESIPLQNRPLKGRINVVITRNESLDLGNGIHSAKSLDHALELLYRTYGSESSVQINRIFVIGGAQLYKAAMDHPKLDRIMATIIYKDIHCDVFFPLKFRDKEWSSVWKKEKHSDLESWVGTKVPHGKINEDGFDYEFEMWTRDL fold1_MD_idx004685 test +lipoamide N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2 MNQQKSLTLIVALTTSYGIGRSNSLPWKLKKEISYFQRVTSFVPTFDSFESMNVVLMGRKTWESIPLQNRPLKGRINVVITRNESLDLGNGIHSAKSLDHALELLYRTYGSESSVQINRIFVIGGAQLYKAAMDHPKLDRIMATIIYKDIHCDVFFPLKFRDKEWSSVWKKEKHSDLESWVGTKVPHGKINEDGFDYEFEMWTRDL fold1_MD_idx004689 test +5-hydroxy-1,4-naphthoquinone N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MIMIMASKSSPHDLPDVSGLSIAVLGGTGDQGRGLARRFAMAGHEVILGSRSAEAAQAVAAELGEGLPVRGMDNAGAAEAGDVVIVAVPWDGHRALLESLKDVLAGKIVVDCVNPLGFDKRGAYALPVEEGSAAEQAAAILPDSRVVAAFHHVSAVLLLDPEVEKVDLDVLVLGDDREATDVVRALAARIPGVRGVYGGRLRNAHQVEAFTANLISINRRYKAHAGIRITDI fold1_MD_idx004704 test +nadph CC(=O)C(=O)c1ccccc1 MDIDRLFSVKGMNAVVLGASSGIGKAIAEMFSEMGGKVVLSDIDEEGLKRLSDSLRSRGHEVNHMKCDITDLNQVKKLVNFSLSVYGNVDALYVTPSINVRKSIENYTYEDFEKVINVNLKGNFMVVKEFLSVMKNNKGGGSVVLFSSIRGTVVEPGQSVYAMTKAGIIQLAKVAAAEYGKYNIRVNVIAPGVVDTPLTRQIKSDPEWFKAYTEKTILKRWATPEEIANVALFLAMPASSYITGTVIYVDGGWTAIDGRYDPKV fold1_WT_idx004707 test +sulfite CCCO MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPWQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNNSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP fold1_WT_idx004712 test +sulfite N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAAKIIDGKTIAQQVRSEVAQKVQARIAAGLRAPGLAVVLVGSNPASQIYVASSRKACEEVGFVSRSYDLPETTSEAELLELIDTLNADNTIDGILVQLPLPAGIDNVKVLERIHPDKDVDGFHPYNVGRLCQRAPRLRPCTPRGIVTLLERYNIDTFGLNAVVIGASNIVGRPMSMELLLAGCTTTVTHRFTKNLRHHVENADLLIVAVGKPGFIPGDWIKEGAIVIDVGINRLENGKVVGDVVFEDAAKRASYITPVPGGVGPMTVATLIENTLQACVEYHDPQDE fold1_MD_idx004713 test +dabsyl-l-methionine (r)-sulfoxide N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSFFHASQRDALNQSLAEVQGQINVSFQFFPPRTSEMEQTLWNSIDRLSSLKPKFVSVTYGANSGERDRTHSIIKGIKDRTGLEAAPHLTCIDATPDELRTIARDYWNNGIRHIVALRGDLPPGSGKPEMYASDLVTLLKEVADFDISVAAYPEVHPEAKSAQADLLNLKRKVDAGANRAITQFFFDVESYLRFRDRCVSAGIDVEIIPGILPVSNFKQAKKFADMTNVRIPAWMAQMFDGLDDDAETRKLVGANIAMDMVKILSREGVKDFHFYTLNRAEMSYAICHTLGVRPGL fold1_MD_idx004715 test +reduced glutathione NCCCNCCCCNCCCN MQSCESSGDSADDPLSRGLRRRGQPRVVVIGAGLAGLAAARALLEQGFTDVTVLEASSHIGGRVQSVRLGDTTFELGATWIHGSHGNPIYQLAEANGLLEETTDGERSVGRISLYSKNGVACYLTNRGCRIPKDVVEEFSDLYNEVYNMTQEFFRHGKPVNAESQNSVGVFTREKVRNRIRDDPDDTEATKRLKLAMIQQYLKVESCESSSHSIDEVSLSAFGEWTEIPGAHHIIPSGFMRVVELLAEGIPPHVIQLGKPVRCIHWDQASAHPRGPEIEPRGEGDHNHDTGEGGQSGENPQQGRWDEDEPWPVVVECEDCEVIPADHVIVTVSLGVLKRQYTSFFRPCLPTEKVAAIHRLGIGTTDMIFLEFEEPFWGPECNSLQFVWEDEAESCTLTYPPELWYRKICGFDVLYPPERYGHVLSGWICGEEALVMERCDDEAVAEICTEMLRQFTGNPNIPKPRRILRSAWGSNPYFRGSYSYTQVGSSGADVEKLAKPLPYTESSKTAPMQVLFSGEATHRKYYSTTHGALLSGQREAARLIEMYRDLFQQGP fold1_MD_idx004719 test +dehydroascorbate CC(O)=NCCCNCCCCNCCCN MNTVSPAKKKVIIIGAGIAGLKAASTLHQNGIQDCLVLEARDRVGGRLQTVTGYQGRKYDIGASWHHDTLTNPLFLEEAQLSLNDGRTRFVFDNDNFIYIDEERGRVDHDKELLLEIVDNEMSKFAELEFHQHLGVSDCSFFQLVMKYLLQRRQFLTNDQIRYLPQLCRYLELWHGLDWKLLSAKDTYFGHQGRNAFALNYDSVVQRIAQSFPQNWLKLSCEVKSITREPSKNVTVNCEDGTVYNADYVIITVPQSVLNLSVQPEKNLRGRIEFQPPLKPVIQDAFDKIHFGALGKVIFEFEECCWSNESSKIVTLANSTNEFVEIVRNAENLDELDSMLEREDSQKHTSVTCWSQPLFFVNLSKSTGVASFMMLMQAPLTNHIESIREDKERLFSFFQPVLNKIMKCLDSEDVIDGMRPIENIANANKPVLRNIIVSNWTRDPYSRGAYSACFPGDDPVDMVVAMSNGQDSRIRFAGEHTIMDGAGCAYGAWESGRREATRISDLLK fold1_MD_idx004723 test +dehydroascorbate NCCCNCCCCNCCCN MNTVSPAKKKVIIIGAGIAGLKAASTLHQNGIQDCLVLEARDRVGGRLQTVTGYQGRKYDIGASWHHDTLTNPLFLEEAQLSLNDGRTRFVFDDDNFIYIDEERGRVDHDKELLLEIVDNEMSKFAELEFHQHLGVSDCSFFQLVMKYLLQRRQFLTNDQIRYLPQLCRYLELWHGLDWKLLSAKDTYFGHQGRAAFALNYDSVVQRIAQSFPQNWLKLSCEVKSITREPSKNVTVNCEDGTVYNADYVIITVPQSVLNLSVQPEKNLRGRIEFQPPLKPVIQDAFDKIHFGALGKVIFEFEECCWSNESSKIVTLANSTNEFVEIVRNAENLDELDSMLEREDSQKHTSVTCWSQPLFFVNLSKSTGVASFMMLMQAPLTNHIESIREDKERLFSFFQPVLNKIMKCLDSEDVIDGMRPIENIANANKPVLRNIIVSNWTRDPYSRGAYSACFPGDDPVDMVVAMSNGQDSRIRFAGEHTIMDGAGCAYGAWESGRREATRISDLLK fold1_MD_idx004724 test +kcl CC1CCCC(=O)C1 MDIDRLFSVKGMNAVVLGASSGIGKAIAEMFSEMGGKVVLSDIDEEGLKRLSDSLRSRGHEVNHMKCDITDLNQVKKLVNFSLSVYGNVDALYVTPSINVRKSIENYTYEDFEKVINVNLKGNFMVVKEFLSVMKNNKGGGSVVLFSSIRGTVVEPGQSVYAMTKAGIIQLAKVAAAEYGKYNIRVNVIAPGVVDTPLTRQIKSDPEWFKAYTEKTILKRWATPEEIANVALFLAMPASSYITGTVIYVDGGWTAIDGRYDPKV fold1_WT_idx004731 test +kcl COc1ccc(CC(C)=O)cc1 MKAARLHEYNKPLRIEDVDYPRLEGRFDVIVRIAGAGVCHTDLHLVQGMWHELLQPKLPYTLGHENVGYIEEVAEGVEGLEKGDPVILHPAVTDGTCLACRAGEDMHCENLEFPGLNIDGGFAEFMRTSHRSVIKLPKDISREKLVEMAPLADAGITAYRAVKKAARTLYPGAYVAIVGVGGLGHIAVQLLKVMTPATVIALDVKEEKLKLAERLGADHVVDARRDPVKQVMELTRGRGVNVAMDFVGSQATVDYTPYLLGRMGRLIIVGYGGELRFPTIRVISSEVSFEGSLVGNYVELHELVTLALQGKVRVEVDIHKLDEINDVLERLEKGEVLGRAVLIP fold1_WT_idx004734 test +kcl N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 STPAITLENPDIKYPLRLIDKEVVNHDTRRFRFALPSPEHILGLPVGQHIYLSARIDGNLVIRPYTPVSSDDDKGFVDLVIKVYFKDTHPKFPAGGKMSQYLESMKIGDTIEFRGPNGLLVYQGKGKFAIRPDKKSSPVIKTVKSVGMIAGGTGITPMLQVIRAIMKDPDDHTVCHLLFANQTEKDILLRPELEELRNEHSARFKLWYTVDRAPEAWDYSQGFVNEEMIRDHLPPPEEEPLVLMCGPPPMIQYACLPNLERVGHPKERCFA fold1_MD_idx004734 test +s-adenosyl-l-methionine O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO MFSDLKGKRILITGSTEGIGMATAIELARYGAVVGLNSHVDPADPALLLGKLREAGGDGAFFRADITKTAECQRLVSAFVERFDGIDVLINNAGGLAGRSNLENIDDAFYDRVMDLNGRSVLMMTKFAIPHLRASAKASGTTSAVISTGSIAAREGGGIGAGVYAASKAWLHDIHRNWVKEFTKDSIRFNIVAPGTVDTAFHADKSDELKTRIANSIPMGRFGTVQELAPAYVFFASHAASGYITGQILDVNGGQICP fold1_WT_idx004741 test +(r,s)-norcoclaurine O=C([O-])[C@H](O)[C@H](O)[C@H](O)CO MFSDLKGKRILITGSTEGIGMATAIELARYGAVVGLNSHVDPADPALLLGKLREAGGDGAFFRADITKTAECQRLVSAFVERFDGIDVLINNAGGLAGRSNLENIDDAFYDRVMDLNGRSVLMMTKFAIPHLRASAKASGTTSAVISTGSIAAREGGGIGAGVYAASKAWLHDIHRNWVKEFTKDSIRFNIVAPGTVDTAFHADKSDELKTRIANSIPMGRFGTVQELAPAYVFFASHAASGYITGQILDVNGGQICP fold1_WT_idx004743 test +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSKIVVVGANHAGTACIKTMLTNYGDANEIVVFDQNSNISFLGCGMALWIGEQIAGPEGLFYSDKEELESLGAKVYMESPVQSIDYDAKTVTALVDGKNHVETYDKLIFATGSQPILPPIKGAEIKEGSLEFEATLENLQFVKLYQNSADVIAKLENKDIKRVAVVGAGYIGVELAEAFQRKGFEVVLIDVVDTCLAGYYDRDLTDLMAKNMEEHGIQLAFGETVKEVAGNGKVEKIITDKNEYDVDMVILAVGFRPNTTLGNGKIDLFRNGAFLVNKRQETSIPGVYAIGDCATIYDNATRDTNYIALASNAVRTGIVAAHNACGTDLEGIGVQGSNGISIYGLHMVSTGLTLEKAKRLGFDAAVTEYTDNQKPEFIEHGNFPVTIKIVYDKDSRRILGAQMAAREDMSMGIHMFSLAIQEGVTIEKLALTDIFFLPHFNKPYNYITMAALGAKD fold1_MD_idx004752 test +dump N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSKIVVVGANHAGTACIKTMLTNYGDANEIVVFDQNSNISFLGCGMALWIGEQIAGPEGLFYSDKEELESLGAKVYMESPVQSIDYDAKTVTALVDGKNHVETYDKLIFATGSQPILPPIKGAEIKEGSLEFEATLENLQFVKLYQNSADVIAKLENKDIKRVAVVGAGYIGVELAEAFQRKGAEVVLIDVVDTCLAGYYDRDLTDLMAKNMEEHGIQLAFGETVKEVAGNGKVEKIITDKNEYDVDMVILAVGFRPNTTLGNGKIDLFRNGAFLVNKRQETSIPGVYAIGDCATIYDNATRDTNYIALASNAVRTGIVAAHNACGTDLEGIGVQGSNGISIYGLHMVSTGLTLEKAKRLGFDAAVTEYTDNQKPEFIEHGNFPVTIKIVYDKDSRRILGAQMAAREDMSMGIHMFSLAIQEGVTIEKLALTDIFFLPHFNKPYNYITMAALGAKD fold1_MD_idx004753 test +cl- O=C1C(=O)c2ccccc2-c2ccccc21 MDSISLRVALNDGNFIPVLGFGTTVPEKVAKDEVIKATKIAIDNGFRHFESAYLYEVEEEVGQAIRSKIEDGTVKREDIFYTSKLWSTFHRPELVRTCLEKTLKSTQLDYVDLYIIHFPMALQPGDIFFPRDEHGKLLFETVDICDTWEAMEKCKDAGLAKSIGVSNFNCRQLERILNKPGLKYKPVCNQVECHLYLNQSKMLDYCKSKDIILVSYCTLGSSRDKTWVDQKSPVLLDDPVLCAIAKKYKQTPALVALRYQLQRGVVPLIRSFNAKRIKELTQVFEFQLASEDMKALDGLNRNFRYNNAKYFDDHPNHPFTDE fold1_MD_idx004756 test +cl- N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSVARIVFPPLSHVGWGALDQLVPEVKRLGAKHILVITDPMLVKIGLVDQVTSPLRQEGYSVHVYTDVVPEPPLETGEKAVAFARDGKFDLVIGVGGGSALDLAKLAAVLAVHDGSVADYLNLTGTRTLEKKGLPKILIPTTSGTGSEVTNISVLSLETTKDVVTHDYLLADVAIVDPQLTVSVPPRVTAATGIDALTHAVEAYVSVNASPTSDGLAVAAIRLISRSLRKAVANGSDKQARIDMANGSYLAGLAFFNAGVAGVHALAYPLGGQFHIAHGESNAVLLPYVMGYIRQSCTKRMADIFNALGGNSSFLSEVEASYRCVEELERFVADVGIPKTLGGFGIPESALESLTKDAVQQKRLLARSPLPLLEADIRAIYEAAFAGTIVEPHKA fold1_WT_idx004757 test +s-adenosyl-l-methionine CC=O MKAAVVEQFKEPLKIKEVEKPTISYGEVLVRIKACGVCHTDLHAAHGDWPVKPKLPLIPGHEGVGIVEEVGPGVTHLKVGDRVGIPWLYSACGHCDYCLSGQETLCEHQKNAGYSVDGGYAEYCRAAADYVVKIPDNLSFEEAAPIFCAGVTTYKALKVTGAKPGEWVAIYGIGGLGHVAVQYAKAMGLNVVAVDIGDEKLELAKELGADLVVNPLKEDAAKFMKEKVGGVHAAVVTAVSKPAFQSAYNSIRRGGACVLVGLPPEEMPIPIFDTVLNGIKIIGSIVGTRKDLQEALQFAAEGKVKTIIEVQPLEKINEVFDRMLKGQINGRVVLTLEDK fold1_WT_idx004767 test +carnosine N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MVKTVAVMVGSLRKDSLNHKLMKVLQKLAEGRLEFHLLHIGDLPHYNDDLWADAPESVLRLKDRIEHSDAVLAITPEYNRSYPGMIKNAIDWATRPYGQNSWKGKPAAVIGTSPGVIFAALAQARLKNDLLHVGTVMMSMPEAYIQWHAEAYAADGSVTDEKTAKFLQGFVDAFVDWIEKHG fold1_MD_idx004771 test +quercetin OC1CCCCCC1 MDIDRLFSVKGMNAVVLGASSGIGKAIAEMFSEMGGKVVLSDIDEEGLKRLSDSLRSRGHEVNHMKCDITDLNQVKKLVNFSLSVYGNVDALYVTPSINVRKSIENYTYEDFEKVINVNLKGNFMVVKEFLSVMKNNKGGGSVVLFSSIRGTVVEPGQSVYAMTKAGIIQLAKVAAAEYGKYNIRVNVIAPGVVDTPLTRQIKSDPEWFKAYTEKTILKRWATPEEIANVALFLAMPASSYITGTVIYVDGGWTAIDGRYDPKV fold1_WT_idx004785 test +phenylethanolamine CN(C)c1ccc(N=Nc2ccccc2C(=O)O)cc1 MSRILAVHASPRGERSQSRRLAEVFLAAYREAHPQARVARREVGRVPLPAVTEAFVAAAFHPQPEQRSLAMQADLALSDQLVGELFDSDLLVISTPMYNFSVPSGLKAWIDQIVRLGVTFDFVLDNGVAQFRPLLRGKRALIVTSRGGHGFGPGGENQAMNHADPWLRTALGFIGIDEVTVVAAEGEESGGRSFEDSCDEAEQRLLALARSA fold1_MD_idx004793 test +l-selenocysteine O=C(O)CCNC(=O)c1ccc(N=Nc2ccc(O)c(C(=O)O)c2)cc1 MSRILAVHASPRGERSQSRRLAEVFLAAYREAHPQARVARREVGRVPLPAVTEAFVAAAFHPQPEQRSLAMQADLALSDQLVGELFDSDLLVISTPMYNFSVPSGLKAWIDQIVRLGVTFDFVLDNGVAQFRPLLRGKRALIVTSRGGHGFGPGGENQAMNHADPWLRTALGFIGIDEVTVVAAEGEESGGRSFEDSCDEAEQRLLALARSA fold1_MD_idx004794 test +5,6,7,8-tetrahydrofolate O=O MVDFKLSPSQLEARRHAQAFANTVLTKASAEYSTQKDQLSRFQATRPFYREAVRHGLIKAQVPIPLGGTMESLVHESIILEELFAVEPATSITIVATALGLMPVILCDSPSLQEKFLKPFISGEGEPLASLMHSEPNGTANWLQKGGPGLQTTARKVGNEWVISGEKLWPSNSGGWDYKGADLACVVCRVSDDPSKPQDPNVDPATQIAVLLVTRETIANNKKDAYQILGEPELAGHITTSGPHTRFTEFHVPHENLLCTPGLKAQGLVETAFAMSAALVGAMAIGTARAAFEEALVFAKSDTRGGSKHIIEHQSVADKLIDCKIRLETSRLLVWKAVTTLEDEALEWKVKLEMAMQTKIYTTDVAVECVIDAMKAVGMKSYAKDMSFPRLLNEVMCYPLFDGGNIGLKRRQMQRVMALEDYEPWAATYGSSKVDKSRL fold1_MD_idx004797 test +5,10-methylenetetrahydrofolate N[C@@H](CCC(O)=N[C@H]1CSSC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(O)=NCCCNCCCCN=C(O)CN=C1O)C(=O)O MSRAYDLVVLGAGSGGLEAGWNAAVTHKKKVAVVDVQATHGPPLFAALGGTCVNVGCVPKKLMVTGAQYMDLIRESGGFGWEMDRESLCPNWKTLIAAKNKVVNSINESYKSMFADTEGLSFHMGFGALQDAHTVVVRKSEDPHSDVLETLDTEYILIATGSWPTRLGVPGDEFCITSNEAFYLEDAPKRMLCVGGGYIAVEFAGIFNGYKPCGGYVDLCYRGDLILRGFDTEVRKSLTKQLGANGIRVRTNLNPTKITKNEDGSNHVHFNDGTEEDYDQVMLAIGRVPRSQALQLDKAGVRTGKNGAVQVDAYSKTSVDNIYAIGDVTNRVMLTPVAINEGAAFVETVFGGKPRATDHTKVACAVFSIPPIGTCGMTEEEAAKNYETVAVYASSFTPLMHNISGSKHKEFMIRIITNESNGEVLGVHMLGDSAPAIIQSVGICMKMGAKISDFHSTIGVHPTSAEELCSMRTPAYFYESGKRVEKLSSNL fold1_MD_idx004812 test +5,10-methylenetetrahydrofolate CSS(C)(=O)=O MPKIVVVGAVAGGATCASQIRRLDKESDIIIFEKDRDMSFANCALPYVIGEVVEDRRYALAYTPEKFYDRKQITVKTYHEVIAINDERQTVSVLNRKTNEQFEESYDKLILSPGASANSLGFESDITFTLRNLEDTDAIDQFIKANQVDKVLVVGAGYVSLEVLENLYERGLHPTLIHRSDKINKLMDADMNQPILDELDKREIPYRLNEEINAINGNEITFKSGKVEHYDMIIEGVGTHPNSKFIESSNIKLDRKGFIPVNDKFETNVPNIYAIGDIATSHYRHVDLPASVPLAWGAHRAASIVAEQIAGNDTIEFKGFLGNNIVKFFDYTFASVGVKPNELKQFDYKMVEVTQGAHANFYPGNSPLHLRVYYDTSNRQILRAAAVGKEGADKRIDVLSMAMMNQLTVDELTEFEVAYAPPYSHPKDLINMIGYKAK fold1_MD_idx004816 test +5,10-methylenetetrahydrofolate OC[C@@H](O)[C@H](O)CO MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAQVVAVSRTREDLDSLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVATLQPFLEVTKEACDTSFNVNFRAVVQVSQIVARGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTPMGRANWSDPHKAKVMLDRIPLGKFAEVENVVDTILFLLSNRSSMTTGSALPVDGGFLAT fold1_WT_idx004820 test +dump O=CC(O)CO MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVALLQPFLEVTKEACDTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT fold1_WT_idx004823 test +dump Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O MAMAMADAHLRSSTSCVPSHCPALVPALATLTSLRKCAFHKPSFPSLVFQSYCLGWASGRGKTAASAVPVTTSGSSIDIKKCNEQARDARLQHLEAQALETLQKTVENFEKPAFPCALIAGGVVILDLLHRIGAFSDNKVKIIFIDTFHLFPETYKFLSEVEERYGFKAHVFHAADVNNKEAYDAKFGSDLFITDIEEYDRICKVEPFSRALKTLEVDAMINGRRRDHGAERAHLEVFEEGKMVKVQPLAYWEFRDCWDYLTKYSLPYHPLHDQGFPSIGDVQSTIPVPREKWFEYAGERSGRFQGLTNPDGSAKTECGIHVGGRT fold1_MD_idx004824 test +dump O=C1O[C@H]([C@@H](O)CO)C(=O)C1=O MVLEIAVKAAVGAPDILGDCPFSQRALLTLEEKKIPYKSHLINLSDKPQWFLEVNPEGKVPVVKFDDKWVAASDVIVGILEEKYPEPSLATPPEFASVGSKIFPSFVKFLKSKDPNDGSEQALIEELKALDDHLKAHGPFIAGEKISAVDLSLAPKLYHLEVALAHFKNWTIPDKLTHVLNYIKLLFSRESFEKTKAAKEYIIAGWEPKVNA fold1_MD_idx004829 test +dump CC(=O)C(C)=O MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAQVVAVSRTREDLDSLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVATLQPFLEVTKEACDTSFNVNFRAVVQVSQIVARGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTPMGRANWSDPHKAKVMLDRIPLGKFAEVENVVDTILFLLSNRSSMTTGSALPVDGGFLAT fold1_WT_idx004832 test +dump CCCCCC(=O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MTVTDNPADTAGEATAGRPAFVSRSVLVTGGNRGIGLAIARRLAADGHKVAVTHRGSGAPDDLFGVQCDVTDSAAVDRAFKEVEEHQGPVEVLVANAGISKDAFLMRMTEERFEEVINTNLTGAFRCAQRASRTMQRKRFGRIIFIGSVSGMWGIGNQANYAAAKAGLIGMARSISRELAKAGVTANVVAPGYIDTEMTRALDERIQAGALDFIPAKRVGTAEEVAGAVSFLASEDASYIAGAVIPVDGGMGMGH fold1_WT_idx004835 test +dump N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MHYLPVAIVTGATRGIGKAICQKLFQKGLSCIILGSTKESIERTAIDRGQLQSGLSYQRQCAIAIDFKKWPHWLDYESYDGIEYFKDRPPLKQKYSTLFDPCNKWSNNERRYYVNLLINCAGLTQESLSVRTTASQIQDIMNVNFMSPVTMTNICIKYMMKSQRRWPELSGQSARPTIVNISSILHSGKMKVPGTSVYSASKAALSRFTEVLAAEMEPRNIRCFTISPGLVKGTDMIQNLPVEAKEMLERTIGASGTSAPAEIAEEVWSLYSRTALET fold1_WT_idx004838 test +dump O=C1C[C@@H](c2ccc(O)c(O)c2)Oc2cc(O)cc(O)c21 MAKDEAKGLLKSEELYKYILETSVYPREPEVLRELRNITHNHPQAYMATAPDAGQLMGMLLNLVNARKTIEVGVFTGYSLLLTALTLPEDGKVIAIDMNRDSYEIGLPVIKKAGVEHKIDFKESEALPALDELLNNKVNEGGFDFAFVDADKLNYWNYHERLIRLIKVGGIIVYDNTLWGGSVAEPDSSTPEFMKEVKKATLELNKKLSADQRVQISQAALGDGITICRRLY fold1_MD_idx004842 test +dump CC(=O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MHYLPVAIVTGATRGIGKAICQKLFQKGLSCIILGSTKESIERTAIDRGQLQSGLSYQRQCAIAIDFKKWPHWLDYESYDGIEYFKDRPPLKQKYSTLFDPCNKWSNNERRYYVNLLINCAGLTQESLSVRTTASQIQDIMNVNFMSPVTMTNICIKYMMKSQRRWPELSGQSARPTIVNISSILHSGKMKVPGTSVYSASKAALSRFTEVLAAEMEPRNIRCFTISPGLVKGTDMIQNLPVEAKEMLERTIGASGTSAPAEIAEEVWSLYSRTALET fold1_WT_idx004842 test +5,10-methylenetetrahydrofolate O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)c(O)c(O)c12 MDFAVMKQVKNTGLLQSEELCQYILRTSVYPREAGFLKELREANESHPDSYMSTSPLAGQLMSFVLKLVNAKKTIEVGVFTGYSLLLTALSIPDDGKITAIDFDREAYEIGLPFIRKAGVEHKINFIESDAMLALDNLLQGQESEGSYDFGFVDADKPNYIKYHERLMKLVKVGGIVAYDNTLWGGTVAQPESEVPDFMKENREAVIELNKLLAADPRIEIVHLPLGAGITFCRRLY fold1_MD_idx004848 test +5,10-methylenetetrahydrofolate OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO MYMEKLRLDGRVAVVTGGAQNIGLACVTALAEAGARVIIADLDETLAAQSAEDLRKQDLNVDSIRMDVTSTESVQSAIKTLHEKEGHLDILVACAGICISEVKAEDMTDGQWLKQVDINLNGMFRCCQAVGRIMIEQKKGAIVAIGSMSGQIVNRPQQQAAYNASKAGVHQYIRSLAAEWAPHGIRANAVAPTYIETTLTRFGMEKPELYDAWIAGTPMGRVGQPDEVASVVQFLASDAASLMTGAIVNVDAGFTVW fold1_WT_idx004854 test +5,10-methylenetetrahydrofolate C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MNEKNIKHSQNFITSKHNIDKIMTNIRLNEHDNIFEIGSGKGHFTLELVQRCNFVTAIEIDHKLCKTTENKLVDHDNFQVLNKDILQFKFPKNQSYKIFGNIPYNISTDIIRKIVFDSIADEIYLIVEYGFAKRLLNTKRSLALFLMAEVDISILSMVPREYFHAKPKVNSSLIRLNRKKSRISHKDKQKYNYFVMKWVNKEYKKIFTKNQFNNSLKHAGIDDLNNISFEQFLSLFNSYKLFNK fold1_MD_idx004855 test +s-adenosyl-l-methionine C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MNEKNIKHSQNFITSKHNIDKIMTNIRLNEHDNIFEIGSGKGHFTLELVQRCNFVTAIEIDHKLCKTTENKLVDHDNFQVLNKDILQFKFPKNQSYKIFGNIPYNISTDIIAKIVFDSIADEIYLIVEYGFAKRLLNTKRSLALFLMAEVDISILSMVPREYFHPKPKVNSSLIRLNRKKSRISHKDKQKYNYFVMKWVNKEYKKIFTKNQFNNSLKHAGIDDLNNISFEQFLSLFNSYKLFNK fold1_MD_idx004863 test +s-adenosyl-l-methionine OC[C@H](O)C(O)[C@@H](O)CO MTPNPSLVLNKVNDITFETLEAPTLLEPNEVMVEVKKTGICGSDIHYYSHGKIGDFVLTQPMVLGHESAGVVTAVGPKVTSLKVGDRVAIEPGVPSRFSDEYKSGHYQLCPHIVFAATPDPKHGSPSPPGTLCKYYKSPEDFLVKLPDCVSLELGAMVEPLSVGVHGCRQAKVTFGDVVVVFGGGPVGLLAAAAATKFGAAKVMVVDVIDDKLKMALEVGVATHTFNSKSGGADDLVKELGERPDVVIECTGAEVCINLGIESLKMGGRFSQVGNATRPVSFPIVAFSSRELTLYGSFRYGYNDYKTSVAILEHNYRNGRENAAIDFEKLITHRFKFEDAKKAYDYIRDGNVAVKVIIDGPE fold1_WT_idx004865 test +tryptamine C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MNEKNIKHSQNFITSKHNIDKIMTNIRLNEHDNIFEIGSGKGHFTLELVQRCNFVTAIEIDHKLCKTTENKLVDHDNFQVLNKDILQFKFPKNQSYKIFGNIPYNISTDIIRKIVFDSIADEIYLIVEYGFAKRLLNTKRSLALFLMAEVDISILSMVPREYFHPKPKVNSSLIRLNRKKSRISHKDKQKYNYFVMKWVNKEYKKIFTANQFNNSLKHAGIDDLNNISFEQFLSLFNSYKLFNK fold1_MD_idx004871 test +s-adenosyl-l-methionine OC1CCOc2ccccc21 MGLFAGKGVLVTGGARGIGRAIAQAFAREGALVALCDLRPEGKEVAEAIGGAFFQVDLEDERERVRFVEEAAYALGRVDVLVNNAAIAAPGSALTVRLPEWRRVLEVNLTAPMHLSALAAREMRKVGGGAIVNVASVQGLFAEQENAAYNASKGGLVNLTRSLALDLAPLRIRVNAVAPGAIATEAVLEAIALSPDPERTRRDWEDLHALRRLGKPEEVAEAVLFLASEKASFITGAILPVDGGMTASFMMAGRPV fold1_WT_idx004884 test +s-adenosyl-l-methionine Cc1cc([O-])cc2c(C(=O)O)c(O)ccc12 MGKRAAHIGLWALADLATPMAVRVAATLRVADHIAAGHRTAAEIASAAGAHADSLDRLLRHLVAVGLFTRDGQGVYGLTEFGEQLRDDHAAGKRKWLDMNSAVGRGDLGFVELAHSIRTGQPAYPVRYGTSFWEDLGSDPVLSASFDTLMSHHLELDYTGIAAKYDWAALGHVVDVGGGSGGLLSALLTAHEDLSGTVLDLQGPASAAHRRFLDTGLSGRAQVVVGSFFDPLPAGAGGYVLSAVLHDWDDLSAVAILRRCAEAAGSGGVVLVIEAVAGDEHAGTGMDLRMLTYFGGKERSLAELGELAAQAGLAVRAAHPISYVSIVEMTAL fold1_MD_idx004887 test +s-adenosyl-l-methionine N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O MGLFAGKGVLVTGGARGIGRAIAQAFAREGALVALCDLRPEGKEVAEAIGGAFFQVDLEDERERVRFVEEAAYALGRVDVLVNNAAIAAPGSALTVRLPEWRRVLEVNLTAPMHLSALAAREMRKVGGGAIVNVASVQGLFAEQENAAYNASKGGLVNLTRSLALDLAPLRIRVNAVAPGAIATEAVLEAIALSPDPERTRRDWEDLHALRRLGKPEEVAEAVLFLASEKASFITGAILPVDGGMTASFMMAGRPV fold1_WT_idx004888 test +l-serine OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O MGLFAGKGVLVTGGARGIGRAIAQAFAREGALVALCDLRPEGKEVAEAIGGAFFQVDLEDERERVRFVEEAAYALGRVDVLVNNAAIAAPGSALTVRLPEWRRVLEVNLTAPMHLSALAAREMRKVGGGAIVNVASVQGLFAEQENAAYNASKGGLVNLTRSLALDLAPLRIRVNAVAPGAIATEAVLEAIALSPDPERTRRDWEDLHALRRLGKPEEVAEAVLFLASEKASFITGAILPVDGGMTASFMMAGRPV fold1_WT_idx004895 test +l-serine CC1(C)COC(=O)C1=O MTSHTHPVKLSRTFKTKAGDELSIGTGTGTKWKKDSKLDEINQELVDQILLAIKLGYRHIDTAEVYNTQAEVGEAIKKSGIPREQLWITTKYNPGWGDIKASSASPQESIDKALKQLGTDYIDLYLIHQPFFTEENTHGYSLIDTWKILIEAKKQGKIREIGVSNFAIKHLEALKKVSEPEYYPVVNQIESHPFLQDQSKNITKYSQENGILVEAFSPLTPASRLDANPLTDYLEELVKKYNKTPGQLLLRYTLQRGILPITTSAKESRIKESLDVFDFELTKEEFDKITEIGNANPHRVFFHEAFKDL fold1_WT_idx004914 test +carbamoyl phosphate C[N+](C)(C)CC(=O)[O-] MAPIAGKKAKRGILERLNAGAVVIGDGGFVFALEKRGYVKAGPWTPEAAVEHPEAVRQLHREFLRAGSNVMQTFTFYASEDKLENRGNYVAEKISGQKVNEAACDIARQVADEGDALVAGGVSQTPSYLSCKSETEVKKIFHQQLEVFMKKNVDFLIAEYFEHVEEAVWAVEALKTSGKPIAATMCIGPEGDLHGVSPGECAVRLVKAGAAIVGVNCHFDPSTSLQTIKLMKEGLEAARLKAYLMSHALAYHTPDCGKQGFIDLPEFPFGLEPRVATRWDIQKYAREAYNLGVRYIGGCCGFEPYHIRAIAEELAPERGFLPPASEKHGSWGSGLDMHTKPWIRARARKEYWQNLRIASGRPYNPSMSKPDAWGVTKGAAELMQQKEATTEQQLRALFEKQKFKSAQ fold1_MD_idx004920 test +carbamoyl phosphate N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSLSVAIIGPGAVGTTIAYELQQSLPHTTLIGRHAKTITYYTVPHAPAQDIVVKGYEDVTNTFDVIIIAVKTHQLDAVIPHLTYLAHEDTLIILAQNGYGQLEHIPFKNVCQAVVYISGQKKGDVVTHFRDYQLRIQDNALTRQFRDLVQDSQIDIVLEANIQQAIWYKLLVNLGINSITALGRQTVAIMHNPEIRILCRQLLLDGCRVAQAEGLNFSEQTVDTIMTIYQGYPDEMGTSMYYDIVHQQPLEVEAIQGFIYRRAREHNLDTPYLDTIYSFLRAYQQNEGHHHHHH fold1_WT_idx004920 test +carbamoyl phosphate N[C@@H](CCS)C(=O)O MAPIAGKKAKRGILERLNAGEVVIGAGGFVFALEKRGYVKAGPWTPEAAVEHPEAVRQLHREFLRAGSNVMQTFTFYASEDKLENRGNYVAEKISGQKVNEAACDIARQVADEGDALVAGGVSQTPSYLSCKSETEVKKIFHQQLEVFMKKNVDFLIAEYFEHVEEAVWAVEALKTSGKPIAATMCIGPEGDLHGVSPGECAVRLVKAGAAIVGVNCHFDPSTSLQTIKLMKEGLEAARLKAYLMSHALAYHTPDCGKQGFIDLPEFPFGLEPRVATRWDIQKYAREAYNLGVRYIGGCCGFEPYHIRAIAEELAPERGFLPPASEKHGSWGSGLDMHTKPWIRARARKEYWQNLRIASGRPYNPSMSKPDAWGVTKGAAELMQQKEATTEQQLRALFEKQKFKSAQ fold1_MD_idx004921 test +carbamoyl phosphate N[C@@H](CCS)C(=O)O MAPIAGKKAKRGILERLNAGEVVIGDGGFVFALEKRGYVKAGPWTPEAAVEHPEAVRQLHREFLRAGSNVMQTATFYASEDKLENRGNYVAEKISGQKVNEAACDIARQVADEGDALVAGGVSQTPSYLSCKSETEVKKIFHQQLEVFMKKNVDFLIAEYFEHVEEAVWAVEALKTSGKPIAATMCIGPEGDLHGVSPGECAVRLVKAGAAIVGVNCHFDPSTSLQTIKLMKEGLEAARLKAYLMSHALAYHTPDCGKQGFIDLPEFPFGLEPRVATRWDIQKYAREAYNLGVRYIGGCCGFEPYHIRAIAEELAPERGFLPPASEKHGSWGSGLDMHTKPWIRARARKEYWQNLRIASGRPYNPSMSKPDAWGVTKGAAELMQQKEATTEQQLRALFEKQKFKSAQ fold1_MD_idx004923 test +carbamoyl phosphate N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MGFLNGKTVIVTGGGRSVLSDGRCGSIGYGIVTAFAKEGANIVITGRNVKKLEDAKEEIERLYGVKVLPVRADVSAGGDNKAVVDEVIKQTIDTFGRIDVLVNNAQASASGVTLEDHTTEQFDLAIYSGLYATFYYMQACLPYLKETKGSVINFASGAGLFGNYGQCAYAAAKEGVRGLTRVAATEWGQFGINVNIICPLAWTAQLENFEKAYPEAFKENVKMPPAGHYGDAEKEIGRVCVQLASPDFKYMSGETITLEGGMGLRP fold1_WT_idx004930 test +carbamoyl phosphate C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C MGIFDGKTAIITGGGKARSIGYGIAVAYAKEGANLALTGRNEQKLLDAKEELERLYGIKVLPLQADVTPDEKSEEVVKETVQKVVDTFGRIDVLINNAQASASGIPLSMHMKDHFDLGIYSGLYAVFYYMRACYPYLKETQGSVINFASGAGLFGNAGQSSYAAAKEGIRGISRVAATEWGKDNINVNVVCPLAMTAQLENFKEAYPEAYEKNLKAVPMGRFGDPEKDIGRVCVHLGSPDLKYMSGETLTLEGGMGQRP fold1_WT_idx004933 test +l-ornithine CC(C)=CCC/C(C)=C\CO MAELGNGKKQASPEEVHPRKAFGWAAKDKSGVLSPFAFSRRNTGADDVTIKILYCGICHSDLHTAKNEWSNAIYPMVPGHEIVGVVTEVGQNVQNFKVGEKVGVGCIVNSCLSCQNCNRDYENYCPRIILTYNSLDVDGTMTYGGYSNMVVVNQHFVIRFPENLPLDKGAPLLCAGITVYSPLKEHGLDVPGKHLGVVGLGGLGHVAVKFGKAFGMKVTVISTSLKKEKEAIERLGADAFLVSSNAEQMQAAMGTMDGIINTVSADHSIAPLAFLLKTHGKMIMVGAPEKPLQLPIFSLILGGKTLAGSCIGGIKATQEMIDFAAKNNITADIELIPISYLNEAMERLTKADVRYRFVIDIGNSLTEA fold1_WT_idx004941 test +l-ornithine C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MGKKSRVKTQKSGTGATATVSPKEILNLTSELLQKCSSPAPGPGKEWEEYVQIRTLVEKIRKKQKGLSVTFDGKREDYFPDLMKWASENGASVEGFEMVNFKEEGFGLRATRDIKAEELFLWVPRKLLMTVESAKNSVLGPLYSQDRILQAMGNIALAFHLLCERASPNSFWQPYIQTLPSEYDTPLYFEEDEVRYLQSTQAIHDVFSQYKNTARQYAYFYKVIQTHPHANKLPLKDSFTYEDYRWAVSSVMTRQQQIPTEDGSRVTLALIPLWDMCNHTNGLITTGYNLEDDRCECVALQDFRAGEQIYIFYGTRSNAEFVIHSGFFFDNNSHDRVKIKLGVSKSDRLYAMKAEVLARAGIPTSSVFALHFTEPPISAQLLAFLRVFCMTEEELKEHLLGDSAIDRIFTLGNSEFPVSWDNEVKLWTFLEDRASLLLKTYKTTIEEDKSVLKNHDLSVRAKMAIKLRLGEKEILEKAVKSAAVNREYYRQQMEEKAPLPKYEESNLGLLESSVGDSRLPLVLRNLEEEAGVQDALNIREAISKAKATENGLVNGENSIPNGTRSENESLNQESKRAVEDAKGSSSDSTAGVKE fold1_MD_idx004942 test +l-ornithine C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MGKKSRVKTQKSGTGATATVSPKEILNLTSELLQKCSSPAPGPGKEWEEYVQIRTLVEKIRKKQKGLSVTFDGKREDYFPDLMKWASENGASVEGFEMVNFKEEGFGLRATRDIKAEELFLWVPRKLLMTVESAKNSVLGPLYSQDRILQAMGNIALAFHLLCERASPNSFWQPYIQTLPSEYDTPLYFEEDEVRYLQSTQAIHDVFSQYKNTARQYAYFYKVIQTHPHANKLPLKDSFTYEDYRWAVSSVMTRQDQIPTEDGSRVTLALIPLWDMCNHTNGLITTGYNLEDDRCECVALQDFRAGEQIYIFYGTRSNAEFVIHSGFFFDNNSHDRVKIKLGVSKSDRLYAMKAEVLARAGIPTSSVFALHFTEPPISAQLLAFLRVFCMTEEELKEHLLGDSAIDRIFTLGNSEFPVSWDNEVKLWTFLEDRASLLLKTYKTTIEEDKSVLKNHDLSVRAKMAIKLRLGEKEILEKAVKSAAVNREYYRQQMEEKAPLPKYEESNLGLLESSVGDSRLPLVLRNLEEEAGVQDALNIREAISKAKATENGLVNGENSIPNGTRSENESLNQESKRAVEDAKGSSSDSTAGVKE fold1_MD_idx004943 test +l-ornithine O=C(c1ccccc1)C(F)(F)F MLYKELGRTGEEIPALGLGTWGIGGFETPDYSRDEEMVELLKTAIKMGYTHIDTAEYYGGGHTEELIGKAIKDFRREDLFIVSKVWPTHLRRDDLLRSLENTLKRLDTDYVDLYLIHWPNPEIPLEETLSAMAEGVRQGLIRYIGVSNFDRRLLEEAISKSQEPIVCDQVKYNIEDRDPERDGLLEFCQKNGVTLVAYSPLRRTLLSEKTKRTLEEIAKNHGATIYQIMLAWLLAKPNVVAIPKAGRVEHLRENLKATEIKLSEEEMKLLDSLG fold1_WT_idx004945 test +l-ornithine CCC(=O)C(C)=O MSSQVPSAEAQTVISFHDGHTMPQIGLGVWETPPDETAEVVKEAVKLGYRSVDTARLYKNEEGVGKGLEDHPEIFLTTKLWNDEQGYDSTLRAYEESARLLRRPVLDLYLIHWPMPAQGQYVETWKALVELKKSGRVKSIGVSNFESEHLERIMDATGVVPVVNQIELHPDFQQRALREFHEKHNIRTESWRPLGKGRVLSDERIGKIAEKHSRTPAQVVIRWHLQNGLIVIPKSVNPKRLAENLDVFGFVLDADDMQAIEQMDRKDGRMGADPNTAKF fold1_WT_idx004948 test +l-ornithine O=Cc1ccc([N+](=O)[O-])cc1 MSSCSRVALVTGANKGIGFAITRDLCSKFSGDVVLTARDEARGKAAVQQLQAEGLSPRFHQLDIDDLQSIRALRDFLLKEYGGLDVLINNAGIAFKNADPTPFHIQAEVTMKTNFFGTQDVCTELLPLIKPQGRVVNVSSMLSLRALKNCSPELQQKFRSDTITEEELVGLMNKFVEDTKRGMHEKEGWPNSAYGVTKIGVTVLSRIHARELSQQRRADKILLNACCPGWVRTDMAGPKATKSPEEGAETPVYLALLPPDAEGPHGQFVQEKKVEQW fold1_WT_idx004955 test +d-ribose 5-phosphate CC(=O)C(=O)[O-] MSKKGSDIIVESLINHEVPYIFGIPGAKIDGVFDALVDKGPELILARHEQNAAFMAQGIGRLTGEPGLVIATSGPGASNLATGLVTATAEGDPVLALAGQVKRSDLSKLTHQSMNNAALFSPITKFSTEIQDPETLSENIANAYRIAKTAKKGATFLSIPQDVTDSPVTGEAIKPLSAPKLGHASAGTIAALAERIKQAKLPVLLLGMRASARKVTAAIRELVAITGLPVVETFQGAGIISKELEEHFFGRVGLFRNQPGDRLLKRSDLVIAIGYDPIEYEARNWNAEKDARVIVIDEVQMEIDQYMQPEEELIGDMSKNILKLSEAFSEPILTEDAQDYLETLQEKLTIKEVKTSTIENRLHPLEIVQTLQEKTTNEMTVTVDVGSHYIWMARHFRSYEPRHLLFSNGMNTLGVALPWAISAALVRPNTQIISVSGDGGFLFSAQELETAVRLKQNIVHIIWNDGSYDMVKFQEEMKYNRSSGVDFGPVDFVKYAEAFGAKGVRVHSQAEFAAALEEGMQTEGPVIIDVPVDYSDNQELGKTLLPDQLY fold1_MD_idx004964 test +d-glyceraldehyde 3-phosphate CC(=O)C(=O)[O-] MSKKGSDIIVESLINHEVPYIFGIPGAKIDGVFDALVDKGPELILARHEQNAAFMAQGIGRLTGEPGLVIATSGPGASNLATGLVTATAEGDPVLALAGQVKRSDLSKLTHQSMNNAALFSPITKFSTEIQDPETLSENIANAYRIAKTAKKGATFLSIPQDVTDSPVTGEAIKPLSAPKLGHASAGTIAALAERIKQAKLPVLLLGMRASARKVTAAIRELVAITGLPVVETFQGAGIISKELEEHFFGRVGLFRNQPGDRLLKRSDLVIAIGYDPIEYEARNWNAEKDARVIVIDEVQMEIDQYMQPEEELIGDMSKNILKLSEAFSEPILTEDAQDYLETLQEKLTIKEVKTSTIENRLHPLEIVQTLQEKTTNEMTVTVDVGSHYIWMARHFRSYEPRHLLFSNGMETLGVALPWAISAALVRPNTQIISVSGDGGFLFSAQELETAVRLKQNIVHIIWNDGSYDMVKFQEEMKYNRSSGVDFGPVDFVKYAEAFGAKGVRVHSQAEFAAALEEGMQTEGPVIIDVPVDYSDNQELGKTLLPDQLY fold1_MD_idx004969 test +isochorismate CC(=O)C(=O)[O-] MNELPGTSDTPLLDQIHGPKDLKRLSREQLPALTEELRGEIVRVCSRGGLHLASSLGAVDIITALHYVLDSPRDRILFDVGHQAYAHKILTGRRDQMADIKKEGGISGFTKVSESEHDAITVGHASTSLANALGMALARDAQGKDFHVAAVIGDGSLTGGMALAALNTIGDMGRKMLIVLNDNEMSISENVGAMNKFMRGLQVQKWFQEGEGAGKKAVEAVSKPLADFMSRAKNSTRHFFDPASVNPFAAMGVRYVGPVDGHNVQELVWLLERLVDLDGPTILHIVTTKGKGLSYAEADPIYWAGPAKFDPATGEYVPSSAYSWSAAFGEAVTEWAKTDPRTFVVTPAMREGSGLVEFSRVHPHRYLDVGIAEEVAVTTAAGMALQGMRPVVAIYSTFLQRAYDQVLHDVAIEHLNVTFCIDRAGIVGADGATHNGVFDLSFLRSIPGVRIGLPKDAAELRGMLKYAQTHDGPFAIRYPRGNTAQVPAGTWPDLKWGEWERLKGGDDVVILAGGKALDYALKAAEDLPGVGVVNARFVKPLDEEMLREVGGRARALITVEDNTVVGGFGGAVLEALNSMNLHPTVRVLGIPDEFQEHATAESVHARAGIDAPAIRTVLAELGVDVPIEV fold1_MD_idx004972 test +acetyl-coa C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O MGELRVRSVLVTGANRGIGLGFVQHLLALSNPPEWVFATCRDPKGQRAQELQKLASKHPNLVIVPLEVTDPASIKAAAASVGERLKGSGLNLLINNAGIARANTIDNETLKDMSEVYTTNTIAPLLLSQAFLPMLKKAAQENPGSGLSCSKAAIINISSTAGSIQDLYLWQYGQALSYRCSKAALNMLTRCQSMGYREHGIFCVALHPGWVKTDMGGTLEDKSRVTVDESVGGMLKVLSNLSEKDSGAFLNWEGKVMAW fold1_WT_idx004992 test +acetyl-coa CCCCC[C@H](O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)O MVAKATKIAIDAGFRHIDSAYFYQNEEEVGLAIRSKVADGTVRREDIFYTSKLPCTCHRPELVQPCLEQSLRKLQLDYVDLYLIHCPVSMKPGNDLIPTDENGKLLFDTVDLCDTWEAMEKCKDSGLAKSIGVFNFNRRQLEMILNKPGLRYKPVCNQVECHPYLNQSKLLDYCKSKDIVLVAYGALGSQRCKNWIEENAPYLLEDPTLCAMAERHKQTPALISLRYLLQRGIVIVTKSFNEKRIKENLKVFEFHLPAEDMAVIDRLNRNYRYATARIISAHPNYPFLDEY fold1_WT_idx004995 test +hexanoyl-coa N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAPPSVLMVGTGEYTTGFVGGGASGSDKKVGVVGLSLFDLRRRGKVGDLSMVGVSGKKFPGIRDHLHRNISQVYNNLDTSFASFPADDQTDPDAYKTAIDALPKGSAITIFTPDSTHYPIALYAIERGIHVLITKPATQRLGDHLALVEAARKHGVFVFVEHHKRFDPAYSDARAKAKTLGDFNYFYSYMSQPKSQLETFKAWAGRDSDISYYLNSHHIDVCESMVPEYKPVRVTATASQGTAAALGCVPETEDTITLLVEWRRRDNPAKIATGVYTASWTAPQNAGVHSNQYFHYMAANGEIRVNQAKRGYEVTGDEQGLIHFNPFYMRYAPDEEGNFSGQTGYGYISFEKFIDAVTAVNEGRVTLDQLDARPLPTLRNTIATTAILDAGRKSLDERRPVEIVSEGDKWELK fold1_WT_idx005000 test +hexanoyl-coa N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1O MDKRFAVVLAAGQGTRMKSKLYKVLHPVCGKPMVEHVVDEALKLSLSKLVTIVGHGAEEVKKQLGDKSEYRVQAKQLGTAHAVKQAQPFLADEKGVTIVICGDTPLLTAETMEQMLKEHTQREAKRTILTAVAEDPTGYGRIIRSENGAVQKIVEHKDASEEERLVTEINTGTYCFDNEALFRAIDQVSNDNAQGEYYLPDVIEILKNEGETVAAYQTGNFQETLGVNDRVALSQAEQFMKERINKRHMQNGVTLIDPMNTYISPDAVIGSDTVIYPGTVIKGEVQIGEDTIIGPHTEIMNSAIGSRTVIKQSVVNHSKVGNDVNIGPFAHIRPDSVIGNEVKIGNFVEIKKTQFGDRSKASHLSYVGDAEVGTDVNLGCGSITVNYDGKNKYLTKIEDGAFIGANSNLVAPVTVGEGAYVAAGSTVTEDVPGKALAIARARQVNKDDYVKNIHKK fold1_MD_idx005000 test +atp O=C/C=C/c1ccccc1 MGSLETERKTTGWAARDPSGFLSPYTYSLRNTGPEDVFIKVLFCGICHTDIHQAKNDLGMSNYPMVPGHEVVGEVLEIGSDVTKFAAGEIVGVGCLVGCCRSCRPCNTDREQYCPKKIWSYNDVYTDGNSTQGGFAGSMVVDQKFVVKIPDGMAAEQVAPLLCAGITVYSPLNHFGLTGSGLRGGVLGLGGVGHMGVKIAKAMGHHVTVISSSDKKKVEALEHLGADEYLVSSDAEGMLKAAESLDYIIDTVPVFHPLEPYLSLLTLDGKLILTGVINTPLQFLTPLLMLGRKEITGSFIGSMKETEEMLAFCKEKDLTSMIEVVKMDYVNTALERLEKNDVRYRFVVDVAGSKLDP fold1_WT_idx005009 test +benzyl alcohol C=COC(C)=O MAGSTEFVVRSLERVMVAPSQPSPKAFLQLSTLDNLPGVRENSFNTLLVYNASDRVSADPAKVIRQALSKVLVYYSPFAGRLRKKENGDLEVECTGEGALFVEAMADTDLSVLGDLDDYSPSHEQLLFCLPPDTDIEDIHPLVVQVTRFTCGGFVVGMSFCHGICDGLGAGQFLIAMGEMARGEIKPSSEPIWKRELLKPEDPLYRFQYYHFRLIRPPSTFGKIVQGSLVITSETINCIKQCLREESKEFCSAFEVVSALAWIARTRALQIPHSENVKLIFAMDMRKLFNPPLSKGYYGNFVGTVCAMDNVKDLLSGSLLRVVRIIKKAKVSLNEHFTSTIVTPRSGSDESVNYENIVGFGDRRRLGFDEVDFGWGHADNVSLMQHGLKDVSVVQSYFLFIRPPKNNPDGIKILSFMPPSIVKSFKFEMETMTNKYVTKP fold1_MD_idx005013 test +malonyl-coa COc1cc(/C=C/C=O)ccc1O MSLESVHPIKAYGYASSDTSGTLSPLTFSRRATGDKDVRFKILYCGICHSDLHFAKNEWGVTIYPVIPGHEIVGTVTEVGSKVEKFKVGDTVGVGCLVGSCRSCQSCSNDLEQYCPKMIMTYGFPYYDGTITYGGYSDHMVSDEHFVLRWPKNLPLASGAPLLCAGITTYSPLKHYGLDKPGTKVGVVGLGGLGHVAVKMAKAFGAEVTVFSTSPAKKQEALEGLKADHFIVSNDPEQMKAATGTLDGIIDTVSANHAITMYLNLLKTDGKLVLVGIPATPHELPAFPLIMGRKIVGGSNIGGLKETQEMLDFSAKHGITADIELVPIDYVNTAMERLLKSDVRYRFVIDVANSLKSSM fold1_WT_idx005021 test +2-hydroxybenzoyl-coa O=C(C=Cc1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O MTTTTTILETCHIPPPPAANDLSIPLSFFDIKWLHYHPVRRLLFYHHPSSKSQFLHTIVPHLKQSLSLALTHYLPVAGNLLYPSNTEKFPQLRYAAGDSVPVTIAESNSDFESLTGNHTRDADQFYDLLPPIPPIEEESDWKLINIFAVQITLFPGEGICIGFSNHACLGDARSIVGFISAWGEINGIGGYEGFLSNHSDSLSLPIFDRSFINDPNKIDAIFWKVLRNIPLKTASFPLPTNRVRSTFLLRRSDIEKLKTATKSPASSFVAAAAFVWSCMVKSGDKSDENAPELFIIPADARGRVDPPIPENYFGNCIVSSVAQVERGKLAAEDGFAVAAEAIGGEIEGKLKNRDEILRGAENWMSDIFKCFGMSVLGVSGSPKFDLLKADFGWGKARKLEVLSIDGENHSMSLCSSSDFNGGLEVGLSLPRERMAAFEEVFRASIMAASGPARRSPALVEPL fold1_MD_idx005023 test +malonyl-coa O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1 MNMPMTERIRAGKLFTDMCEGLPEKRLRGKTLMYEFNHSHPSEVEKRESLIKEMFATVGENAWVEPPVYFSYGSNIHIGRNFLANFNLTIVDDYTVTIGDNVLIAPNVTLSVTGHPVHHELRKNGEMYSFPITIGNNVWIGSHVVINPGVTIGDNSVIGAGSIVTKDIPPNVVAAGVPCRVIREINDRDKHYYFKDYKVESSV fold1_MD_idx005026 test +malonyl-coa COc1cc(/C=C/C=O)ccc1O MGSLASERTVVGWAARDATGHLSPYTYTVRKTGPEDVVVKVLYCGICHTDIHQAKNHLGASKYPMVPRHEVVGEVVEVGPEVSKHRVGDVVGVGVIVGCCRECRPCKANVEQYCNKRIWSYNDVYTDGRPTQGGFASTMVVDQKFVVPIPAGLAPEQAAPLLCAGVTVYSPLKHFGLTAPGLRGGILGLGGVGHMGVKVAKAMGHHVTVISSSSRKRAEAMDELGADAYLVSSDAEAMAAAADSLDYIIDTVPVHHPLEPYLALLRLDGKHVLLGVVGEPLSFVAPMVMLGRKAVTGSFIGSIDETAELLRFCVDKGLTSQIEVVKMGYVNEALERLERNDVRYRFVVDVAGSNIEEATGAPAN fold1_WT_idx005028 test +nad+ CCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MATLCRPAIAVPEHVITMQQTLDLARETHAGHPQRDLVLRLIQNTGVQTRHLVQPIEKTLAHPGFEVRNQVYEAEAKTRVPEVVRRALANAETEPSEIDLIVYVSCTGFMMPSLTAWIINSMGFRPETRQLPIAQLGCAAGGAAINRAHDFCVAYPDSNVLIVSCEFCSLCYQPTDIGVGSLLSNGLFGDALSAAVVRGQGGTGMRLERNGSHLVPDTEDWISGAVRDTGFHFQLDKRVPGTMEMLAPVLLDLVDLHGWSVPNMDFFIVHAGGPRILDDLCHFLDLPPEMFRYSRATLTERGNIASSVVFDALARLFDDGGAAESAQGLIAGFGPGITAEVAVGSWAKEGLGADVGRDLDELELTAGVALSG fold1_MD_idx005038 test +acetyl-coa O=C(O)[C@@H]1CCN1 MDAESIEWKLTANLRNGPTFFQPLADSIEPLQFKLIGSDTVATAFPVFDTKYIPDSLINYLFKLGNLEIESGKTYPQLHSLTKQGFLNYWFHSFAVVVLQTDEKFIQDNQDWNSVLLGTFYIKPNYAPRCSHNCNAGFLVNGAHRGQKVGYRLAQVYLNWAPLLGYKYSIFNLVFVTNQASWKIWDKLNFQRIGLVPHAGILNGFSEPVDAIIYGKDLTKIEPEFLSME fold1_MD_idx005054 test +acetyl-coa OCCCCCO MTTTVSAYAATSATEPLTKTTIERRDVGPHDVAFDIKFAGICHSDIHTVKAEWGQPNYPVVPGHEIAGVVTEVGSEVTKFKVGDHVGVGCMVNSCQNCENCKAGKEQYCTGGGMIGTYNATDKDGTSTQGGYSQAIVTNENFVLRIPDSLPLDKAAPLLCAGVTLWSPLKHWNAGPGSKVAVIGLGGLGHMGVKLASALGAEVTVLSQSLKKMEDGLRLGAKEYYATSDPDTFKKLAGKFDLILNTVSANLDLGAYINLLKIDGTLVELGAPEQPLEVPFFPLAGGRRSLSGSMIGGIPETQEMLDFCAEHDVTPEIEVIEASYVNEAYERVLASDVRYRFVIDTSTI fold1_WT_idx005055 test +l-serine O=C(O)[C@@H]1CCN1 MDAESIEWKLTANLRNGPTFFQPLADSIEPLQFKLIGSDTVATAFPVFDTKYIPDSLINYLFKLFNLEIESGKTYPQLHSLTKQGFLNYWFHSFAVVVLQTDEKFIQDNQDWNSVLLGTFYIKPNYAPRCSHNCNAGFLVNGAHRGQKVGYRLAQVYLNWAPLLGYKASIFNLVFVTNQASWKIWDKLNFQRIGLVPHAGILNGFSEPVDAIIYGKDLTKIEPEFLSME fold1_MD_idx005065 test +glutaryl-coa CC(=O)C(C)O MSKMRGFAMVDFGKAEWIEKERPKPGPYDAIVKPIAVAPCTSDIHTVFEAAFPREMCEFPRILGHEAVGEVVEVGSHVKDFKPGDRVVVPAITPDWRTLDVQRGYHQHSGGMLAGWKFSNPLKEGGKDGVFAEYFHVNDADMNLAHLPDEIKPEVAVMATDMMTTGFHGAELADIPLGGTVAVIGIGPVGLMAVAGARLLGAGRIIAVGSRPVCVEAAKYYGATDIVNRREHPDIAGRILELTGGEGVDSVIIAGGNVDVMKTAVKIVKPGGTVANINYFGSGDYLPIPRIEWGQGMAHKTIKGGLCPGGRLRMERLLDLIKYGRVDPSRLITHKFKGFDKIPEALYLMKDKPKDLIKPVVIIEE fold1_WT_idx005077 test +6-carboxyhexanoyl-coa O=P([O-])([O-])[O-] MRIAVDAMGGDHAPKAVIDGVIKGIEAFDDLHITLVGDKTTIESHLTTTSDRITVLHADEVIEPTDEPVRAVRRKKNSSMVLMAQEVAENRADACISAGNTGALMTAGLFIVGRIKGIDRPALAPTLPTVSGDGFLLLDVGANVDAKPEHLVQYAIMGSVYSQQVRGVTSPRVGLLNVGTEDKQGNELTKQTFQILKETANINFIGNVEARDLLDDVADVVVTDGFTGNVTLKTLEGSALSIFKMMRDVMTSTLTSKLAAAVLKPKLKEMKMKMEYSNYGGASLFGLKAPVIKAHGSSDSNAVFHAIRQAREMVSQNVAALIQEEVKEEKTDE fold1_MD_idx005082 test +acetyl-coa O=CCCO MSYRMFDYLVPNVNFFGPNAISVVGERCQLLGGKKALLVTDKGLRAIKDGAVDKTLHYLREAGIEVAIFDGVEPNPKDTNVRDGLAVFRREQCDIIVTVGGGSPHDCGKGIGIAATHEGDLYQYAGIETLTNPLPPIVAVNTTAGTASEVTRHCVLTNTETKVKFVIVSWRNLPSVSINDPLLMIGKPAALTAATGMDALTHAVEAYISKDANPVTDAAAMQAIRLIARNLRQAVALGSNLQARENMAYASLLAGMAFNNANLGYVHAMAHQLGGLYDMPHGVANAVLLPHVARYNLIANPEKFADIAELMGENITGLSTLDAAEKAIAAITRLSMDIGIPQHLRDLGVKEADFPYMAEMALKDGNAFSNPRKGNEQEIAAIFRQAF fold1_WT_idx005086 test +spermine CCCC=O MSYRMFDYLVPNVNFFGPNAISVVGERCQLLGGKKALLVTDKGLRAIKDGAVDKTLHYLREAGIEVAIFDGVEPNPKDTNVRDGLAVFRREQCDIIVTVGGGSPHDCGKGIGIAATHEGDLYQYAGIETLTNPLPPIVAVNTTAGTASEVTRHCVLTNTETKVKFVIVSWRNLPSVSINDPLLMIGKPAALTAATGMDALTHAVEAYISKDANPVTDAAAMQAIRLIARNLRQAVALGSNLQARENMAYASLLAGMAFNNANLGYVHAMAHQLGGLYDMPHGVANAVLLPHVARYNLIANPEKFADIAELMGENITGLSTLDAAEKAIAAITRLSMDIGIPQHLRDLGVKEADFPYMAEMALKDGNAFSNPRKGNEQEIAAIFRQAF fold1_WT_idx005087 test +acetyl-coa N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSYRMFDYLVPNVNFFGPNAISVVGERCQLLGGKKALLVTDKGLRAIKDGAVDKTLHYLREAGIEVAIFDGVEPNPKDTNVRDGLAVFRREQCDIIVTVGGGSPHDCGKGIGIAATHEGDLYQYAGIETLTNPLPPIVAVNTTAGTASEVTRHCVLTNTETKVKFVIVSWRNLPSVSINDPLLMIGKPAALTAATGMDALTHAVEAYISKDANPVTDAAAMQAIRLIARNLRQAVALGSNLQARENMAYASLLAGMAFNNANLGYVHAMAHQLGGLYDMPHGVANAVLLPHVARYNLIANPEKFADIAELMGENITGLSTLDAAEKAIAAITRLSMDIGIPQHLRDLGVKEADFPYMAEMALKDGNAFSNPRKGNEQEIAAIFRQAF fold1_WT_idx005088 test +nad+ CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CCC(=O)O MDYKAAFRSAVEQIREEGRYRVFADLKRQRGQFPRATWTRQDGSEHEVVVWCSNDYLGQGQNPVVLEAMKAAVDEHGSGSGGTRNISGTNHDHVLLEQELADLHGKEAGLLFTSGYVSNEATLSVVQKILPGLIIFSDELNHASMIAGIRNGGGPRKIFKHNDLAHLEQLLAEAPADAPKLIAFESVYSMDGDIADLAGTVALAKKYGAMTYLDEVHAVGMYGPRGGGVAERDGLMGEIDIIEGTLGKAFGVMGGYITGDAEVIDAIRLMASGFIFTTSLPPALTAGALASVRWLKQHPEVREIHQERAATLKAMFKAAGLPVMDSVSHIVPVLVGDPVACKMISDMLLADFGVYVQPINYPTVPRGTERLRFTPTPFHTDDMMRKLVAAMEKLWAHANVARMGGYAA fold1_MD_idx005090 test +acetyl phosphate O=C(O)[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O MKRLLVTGAAGQLGRVMRERLAPMAEILRLADLSPLDPAGPNEECVQCDLADANAVNAMVAGCDGIVHLGGISVEKPFEQILQGNIIGLYNLYEAARAHGQPRIVFASSNHTIGYYPQTERLGPDVPARPDGLYGVSKCFGENLARMYFDKFGQETALVRIGSCTPEPNNYRMLSTWFSHDDFVSLIEAVFRAPVLGCPVVWGASANDAGWWDNSHLGFLGWKPKDNAEAFRRHITETTPPPDPNDALVRFQGGTFVDNPIFKQS fold1_WT_idx005097 test +acetyl-coa CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CC(=O)O MLVLVAPGQGAQTPGFLTDWLALPGAADRVAAWSDAIGLDLAHFGTKADADEIRDTSVAQPLLVAAGILSAAALGTQTSVADATGPGFTPGAVAGHSVGEITAAVFAGVLDDTAALSLVRRAGLAMAEAAAVTETGMSALLGGDPEVSVAHLERLGLTPANVNGAGQIVAAGTMEQLAALNEDKPEGVRKVVPLKVAGAFHTRHMAPAVDKLAEAAKALTPADPKVTYVSNKDGRAVASGTEVLDRLVGQVANPVRWDLCMETFKELGVTAIIEVCPGGTLTGLAKRALPGVKTLALKTPDDLDAARELVAEHTQA fold1_MD_idx005098 test +tryptamine O=C(O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O MRILITGAAGGVGTLLRPRLARQGRVLRLLDIAPIEAGPGEEAVTADITDPKAMAEAMDGVDAVLHLGGHSLERAWEEILHVNIHGTYVVLEAARRAGVRHAVLASSNHAAGFHPRSAGEAPDYLFPRPDTYYGVSKVAVEALGSLYHDRYGMHVTCLRIGSCFERPKDTRMLSTWLSPDDCARLVEAALTAEGFHVVWGISANTRRWWSLEEGRAIGYEPQDDAEVFAAELIAEHGEPDPEDIAHRYLGGAFCGPRYHADNLTGGR fold1_WT_idx005102 test +acetyl-coa N[C@@H](CO)C(=O)O MTEAAAQPHALPADAPDIAPERDLLSKFDGLIAERQKLLDSGVTDPFAIVMEQVKSPTEAVIRGKDTILLGTYNYMGMTFDPDVIAAGKEALEKFGSGTNGSRMLNGTFHDHMEVEQALRDFYGTTGAIVFSTGYMANLGIISTLAGKGEYVILDADSHASIYDGCQQGNAEIVRFRHNSVEDLDKRLGRLPKEPAKLVVLEGVYSMLGDIAPLKEMVAVAKKHGAMVLVDEAHSMGFFGPNGRGVYEAQGLEGQIDFVVGTFSKSVGTVGGFVVSNHPKFEAVRLACRPYIFTASLPPSVVATATTSIRKLMTAHEKRERLWSNARALHGGLKAMGFRLGTETCDSAIVAVMLEDQEQAAMMWQALLDGGLYVNMARPPATPAFTFLLRCSICAEHTPAQIQTVLGMFQAAGRAVGVIG fold1_MD_idx005108 test +coenzyme a CCCCCCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MTEAAAQPHALPADAPDIAPERDLLSKFDGLIAERQKLLDSGVTDPFAIVMEQVKSPTEAVIRGKDTILLGTYNYMGMTFDPDVIAAGKEALEKFGSGTNGSRMLNGTFHDHMEVEQALRDFYGTTGAIVFSTGYMANLGIISTLAGKGEYVILDADSHASIYDGCQQGNAEIVRFRHNSVEDLDKRLGRLPKEPAKLVVLEGVYSMLGDIAPLKEMVAVAKKHGAMVLVDEAHSMGFFGPNGRGVYEAQGLEGQIDFVVGTFSKSVGTVGGFVVSNHPKFEAVRLACRPYIFTASLPPSVVATATTSIRKLMTAHEKRERLWSNARALHGGLKAMGFRLGTETCDSAIVAVMLEDQEQAAMMWQALLDGGLYVNMARPPATPAFTFLLRCSICAEHTPAQIQTVLGMFQAAGRAVGVIG fold1_MD_idx005109 test +acetyl-coa CCCCCCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MTEAAAQPHALPADAPDIAPERDLLSKFDGLIAERQKLLDSGVTDPFAIVMEQVKSPTEAVIRGKDTILLGTYNYMGMTFDPDVIAAGKEALEKFGSGTNGSRMLNGTFHDHMEVEQALRDFYGTTGAIVFSTGYMANLGIISTLAGKGEYVILDADSHASIYDGCQQGNAEIVRFRHNSVEDLDKRLGRLPKEPAKLVVLEGVYSMLGDIAPLKEMVAVAKKHGAMVLVDEAHSMGFFGPNGRGMYEAQGLEGQIDFVVGTFSKSVGTVGGFVVSNHPKFEAVRLACRPYIFTASLPPSVVATATTSIRKLMTAHEKRERLWSNARALHGGLKAMGFRLGTETCDSAIVAVMLEDQEQAAMMWQALLDGGLYVNMARPPATPAGTFLLRCSICAEHTPAQIQTVLGMFQAAGRAVGVIG fold1_MD_idx005119 test +oxaloacetate O=P(O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O MDTVTESSMARAMALMGGIGVIHNNCTVEQQARMVRSVKLYRNGFIMKPKSVSPDVPVSTIRNIKSEKGISGILVTEGGKYDGKLLGIVCTKDIDFVKDASAPVSQYMTRRENMTVERYPIKLEEAMDVLNRSRHGYLPVLNDKDEVVCLCSRRDAVRARDYPNSSLDRNGHLLCAAATSTREADKGRVAALSEAGIDVLVLDSSQGNTIYQVSFIRWVKKTYPHLEVVAGNVVTQDQAKNLIDAGADSLRIGMGSGSICITQEVLACGRPQATAIYKVARYAASRGVPCVADGGLRNVGDVCKALAVGANVAMLGSMIAGTSETPGEYFFKDGMRLKGYRGMGSIDAMLQGRESGKRYLSENETLQVAQGVAGAVLDKGSVLKLLAYIHKGLQQSAQDIGEVSFDAIREKVYEGQVLFNRRSLTAQSEGAVHSLHHYERKLFASKL fold1_WT_idx005120 test +oxaloacetate CCCCCCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MTEAAAQPHALPADAPDIAPERDLLSKFDGLIAERQKLLDSGVTDPFAIVMEQVKSPTEAVIRGKDTILLGTYNYMGMTFDPDVIAAGKEALEKFGSGTNGSRMLNGTFHDHMEVEQALRDFYGTTGAIVFSTGYMANLGIISTLAGKGEYVILDADSHASIYDGCQQGNAEIVRFRHNSVEDLDKRLGRLPKEPAKLVVLEGVYSMLGDIAPLKEMVAVAKKHGAMVLVDEAHSMGFFGPNGRGVYEAQGLEGQIDFVVGTFSKSVGTVGGFVVSNHPKFEAVRLACRPYIFTASLPPSVVATATTSIRKLMTAHEKRERLWSNARALHGGLKAMGFRLGTETCDSAIVAVMLEDQEQAAMMWQALLDGGLYVNMAKPPATPAGTFLLRCSICAEHTPAQIQTVLGMFQAAGRAVGVIG fold1_MD_idx005122 test +oxaloacetate N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MDESSVCMNGNHGRSRWSLKGTTALVTGGSKGIGYAIVEELAGLGATVYTCSRNENELQQCLEIWREKGLKVEGSICDLLVRTEREKLMQTVADVFDGKLNILVNNAGVVIHKEAKDFTEKDYNIIMGTNFEAAYHLSQIAYPLLKASQNGNVIFLSSIAGFSALPSVSLYSASKGAINQMTKNLACEWAKDNIRVNSVAPGVIVTPLVEAAIKKNPQQKDEIDNFVVKTPMGRAGKPEEVAAVIAFLCFPAASYVTGQIIWADGGFTANGGF fold1_WT_idx005128 test +sucrose CN1[C@@H]2CC[C@H]1CC(=O)C2 MDESSVCMNGNHGRSRWSLKGTTALVTGGSKGIGYATVEELAGLGATVYTCSRNENELQQCLEIWREKGFKVEGSICDLLVRTEHEKLMQTVADVFDGKLNILVNNAGVVIHKEAKDFTEKDYNIIMGTNFEAAYHLSQIAYPLLKASQNGNVIFLSSIAGFSALPSVSLYSASKGAINQMTKNLACEWAKDNIRVNSVAPGVIVTPLVEAAIKKNPQQKDEIDNFVVKTPMGRAGKPGEVAAVIAFLCFPAASYVTGQIIWADGGFTANGGF fold1_WT_idx005138 test +sucrose CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O MADTFTQRYALITGANKGIGFEICRQLASKGMKVILASRNEKRGIEARERLLKESRSISDDDVVFHQLDVVDPASAVAVAHFIETKFGRLDILVNNAGFTGVAIEGDISVYQECIEANIIAAQSGQARPFHPKSNGRLIETLEGSKECIETNYYGTKRITETLIPLLQKSDSPTIVNVSSTFSTLLLQPNEWAKGVFSSEDTSLNGEKVEEVLHEFMKDFIDGKLQQNHWPPNLAAYKVSKAAVNAYTRIIARKYPSFCINSVCPGFVRTDICYNLGVLSEAEGAEAPVKLALLPNGGPSGSFFSREEALSLY fold1_WT_idx005142 test +gamma-cyclodextrin CCCCCC=O MATFVELSTKAKMPIVGLGTWKSPLGKVKEAVKVAIDAGYRHIDCAYVYQNEHEVGEAIQEKIQEKAVKREDLFIVSKLWPTFFERPLVRKAFEKTLKDLKLSYLDVYLIHWPQGFKSGDDLFPKDDKGNAIGGKATFLDAWEAMEELVDEGLVKALGVSNFSHFQIEKLLNKPGLKYKPVTNQVECHPYLTQEKLIQYCHSKGITVTAYSPLGSPDRPWAKPEDPSLLEDPKIKEIAAKHKKTAAQVLIRFHIQRNVIVIPKSVTPARIVENIQVFDFKLSDEEMATILSFNRNWRACNVLQSSHLEDYPFNAEY fold1_WT_idx005161 test +dimboa CCCCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MADESETAVKPPAPPLPQMMEGNGNGHEHCSDCENEEDNSYNRGGLSPANDTGAKKKKKKQKKKKEKGSETDSAQDQPVKMNSLPAERIQEIQKAIELFSVGQGPAKTMEEASKRSYQFWDTQPVPKLGEVVNTHGPVEPDKDNIRQEPYTLPQGFTWDALDLGDRGVLKELYTLLNENYVEDDDNMFRFDASPEFLLWALRPPGWLPQWHCGVRVVSSRKLVGFISAIPANIHIYDTEKKMVEINFLCVHKKLRSKRVAPVLIREITRRVHLEGIFQAVYTAGVVLPKPVGTCRYWHRSLNPRKLIEVKFSHLSRNMTMQRTMKLYRLPETPKTAGLRPMETKDIPVVHQLLTRYLKQFHLTPVMSQEEVEHWFYPQENIIDTFVVENANGEVTDFLSFYTLPSTIMNHPTHKSLKAAYSFYNVHTQTPLLDLMSDALVLAKMKGFDVFNALDLMENKTFLEKLKFGIGDGNLQYYLYNWKCPSMGAEKVGLVLQ fold1_MD_idx005163 test +lacto-n-biose C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C MATFVELSTKAKMPIVGLGTWKSPLGKVKEAVKVAIDAGYRHIDCAYVYQNEHEVGEAIQEKIQEKAVKREDLFIVSKLWPTFFERPLVRKAFEKTLKDLKLSYLDVYLIHWPQGFKSGDDLFPKDDKGNAIGGKATFLDAWEAMEELVDEGLVKALGVSNFSHFQIEKLLNKPGLKYKPVTNQVECHPYLTQEKLIQYCHSKGITVTAYSPLGSPDRPWAKPEDPSLLEDPKIKEIAAKHKKTAAQVLIRFHIQRNVIVIPKSVTPARIVENIQVFDFKLSDEEMATILSFNRNWRACNVLQSSHLEDYPFNAEY fold1_WT_idx005170 test +lacto-n-biose CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MTTSESPDAYTESFGAHTIVKPAGPPRVGQPSWNPQRASSMPVNRYRPFAEEVEPIRLRNRTWPDRVIDRAPLWCAVDLREGNQALIDPMSPARKRRMFDLLVRMGYKEIEVGFPSASQTDFDFVREIIEQGAIPDDVTIQVLTQCRPELIERTFQACSGAPRAIVHFYNSTSILQRRVVFRANRAEVQAIATDGARKCVEQAAKYPGTQWRFEYSPESYTGTELEYAKQVCDAVGEVIAPTPERPIIFNLPATVEMTTPNVYADSIEWMSRNLANRESVILSLHPHNDRGTAVAAAELGFAAGADRIEGCLFGNGERTGIVCLVTLGLNLFSRGVDPQIDFSNIDEIRRTVEYCNQLPVHERHPYGGDLVYTAFSGSHQDAINKGLDAMKLDADAADCDVDDMLWQVPYLPIDPRDVGRTYEAVIRVNSQSGKGGVAYIMKTDHGLSLPRRLQIEFSQVIQKIAEGTAGEGGEVSPKEMWDAFAEEYLAPVRPLERIRQHVDAADDDGGTTSITATVKINGVETEISGSGNGPLAAFVHALADVGFDVAVLDYYEHAMSAGDDAQAAAYVEASVTIASPAQPGEAGRHASDPVTIASPAQPGEAGRHASDPVTSKTVWGVGIAPSITTASLRAVVSAVNRAAR fold1_MD_idx005170 test +udp-n-acetyl-d-glucosamine O=CC=O MSIKLNSGYEMPLVGFGCWKVDNATCADTVYNAIKVGYRLFDAAMDYGNCKEIGEGINRALDEGLVARDELFITSKLWNSYHDPKNVELALKKVLSDMKLDYIDLFLIHFPIAFKFVPFEEKYPPAFYCGDGDNFHYEDVPLLETWKAMEKLTKGGKAKSIGISNFSAALIYDLLRGAEIKPAVLQIEHHPYLQQPRLIEYVQSQGIAITAYSSFGPQSFLELKHSKALDTPTLFEHKTITSIADKYKKTPAQVLLRWASQRDIAIIPKSNNPDRLLQNLEVNDFNLSKEDFDEISKLDQDLRFNNPWDWDTKNRIPIFA fold1_WT_idx005176 test +n-acetyl-d-glucosamine CCC/C=C/C=O MATFVELSTKAKMPIVGLGTWKSPLGKVKEAVKVAIDAGYRHIDCAYVYQNEHEVGEAIQEKIQEKAVKREDLFIVSKLWPTFFERPLVRKAFEKTLKDLKLSYLDVYLIHWPQGFKSGDDLFPKDDKGNAIGGKATFLDAWEAMEELVDEGLVKALGVSNFSHFQIEKLLNKPGLKYKPVTNQVECHPYLTQEKLIQYCHSKGITVTAYSPLGSPDRPWAKPEDPSLLEDPKIKEIAAKHKKTAAQVLIRFHIQRNVIVIPKSVTPARIVENIQVFDFKLSDEEMATILSFNRNWRACNVLQSSHLEDYPFNAEY fold1_WT_idx005194 test +d-glucose 1-phosphate O=C(O)CCC(=O)C(=O)O MSVSEANGTETIKPPMNGNPYGPNPSDFLSRVNNFSIIESTLREGEQFANAFFDTEKKIQIAKALDNFGVDYIELTSPVASEQSRQDCEAICKLGLKCKILTHIRCHMDDARVAVETGVDGVDVVIGTSQYLRKYSHGKDMTYIIDSATEVINFVKSKGIEVRFSSEDSFRSDLVDLLSLYKAVDKIGVNRVGIADSVGCATPRQVYDLIRTLRGVVSCDIECHFHNDTGMAIANAYCALEAGATHIDTSILGIGERNGITPLGALLARMYVTDREYITHKYKLNQLRELENLVADAVEVQIPFNNYITGMCAFTHKAGIHAKAILANPSTYEILKPEDFGMSRYVHVGSRLTGWNAIKSRAEQLNLHLTDAQAKELTVRIKKLADVRTLAMDDVDRVLREYHADLSDADRITKEASA fold1_MD_idx005207 test +d-glucose 1-phosphate O=Cc1ccccc1 MVSKVLLTGASGYIAQHITNELLSHGFKVIGTVRRQEQADQLHKQFSEESSVLQKDPSLLTYVLVPDIGASDAFDEVLKSTPDITYVLHTASPFIFNDDRALEDVYLKPAVEGTRNILSAIKKFANDSVKNVVVTSSFAAILNADKFEDKSFIHTEKVWNNNTWDQTKSGDRGVAYIVSKKEAEKAAWDFVEKEKPNFKLTTVNPPYVFGPQKFDASAKKESLNTSAEIVGSLLHTKYPSDDKLFDDPLNLSVDVRDVALYHVLPLLNADLASRRLLVVQSKFSAQRILNIINENFPELKGKIAVGKPEETARVEAIKGPEYNNSVTVGLTGVDPIPLEKTVVDSVKQILRANK fold1_WT_idx005207 test +phosphate CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MMVRIFDTTLRDGEQTPGVSLTPNDKLEIAKKLDELGVDVIEAGSAVTSKGEREGIKLITKEGLNAEICSFVRALPVDIDAALECDVDSVHLVVPTSPIHMKYKLRKTEDEVLVTALKAVEYAKEQGLIVELSAEDATRSDVNFLIKLFNEGEKVGADRVCVCDTVGVLTPQKSQELFKKITENVNLPVSVHCHNDFGMATANACSAVLGGAVQCHVTVNGIGERAGNASLEEVVAASKILYGYDTKIKMEKLYEVSRIVSRLMKLPVPPNKAIVGDNAFAHEAGIHVDGLIKNTETYEPIKPEMVGNRRRIILGKHSGRKALKYKLDLMGINVSDEQLNKIYERVKEFGDLGKYISDADLLAIVREVTGKLVEEKIKLDELTVVSGNKITPIASVKLHYKGEDITLIETAYGVGPVDAAINAVRKAISGVADIKLVEYRVEAIGGGTDALIEVVVKLRKGTEIVEVRKSDADIIRASVDAVMEGINMLLN fold1_MD_idx005208 test +alpha-d-glucose 1-phosphate CC(=O)C(=O)[O-] MMVRIFDTTLRDGEQTPGVSLTPNDKLEIAKKLDELGVDVIEAGSAVTSKGEREGIKLITKEGLNAEICSFVRALPVDIDAALECDVDSVHLVVPTSPIHMKYKLRKTEDEVLVTALKAVEYAKEQGLIVELSAEDATRSDVNFLIKLFNEGEKVGADRVCVCDTVGVLTPQKSQELFKKITENVNLPVSVHCHNDFGMATANACSAVLGGAVQCHVTVNGIGERAGNASLEEVVAASKILYGYDTKIKMEKLYEVSRIVSRLMKLPVPPNKAIVGDNAFAHEAGIHVDGLIKNTETYEPIKPEMVGNRRRIILGKHSGRKALKYKLDLMGINVSDEQLNKIYERVKEFGDLGKYISDADLLAIVREVTGKLVEEKIKLDELTVVSGNKITPIASVKLHYKGEDITLIETAYGVGPVDAAINAVRKAISGVADIKLVEYRVEAIGGGTDALIEVVVKLRKGTEIVEVRKSDADIIRASVDAVMEGINMLLN fold1_MD_idx005209 test +phosphate N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKIVMIGAGYVGLVSGACLADFGHDVICVDKDAGKIADLEANRMPIYEPGLAQLVKSNVETGRLSFSLDLPAAVADADAIFIAVGTPSRRGDGHADLSYVFAATREIGAALTGPTVVVTKSTVPVGTGDQVERILRDVAPDIEAAVVSNPEFLREGAAIGDFKRPDRIVIGTTDERARAVMRAIYRPLYLNEAPLLFTARRTAELIKYAANAFLATKITFINEIADLCEQVDADVKDVARGIGLDNRIGPKFLHAGPGFGGSCFPKDTLALLKTAEDHESPMRIVEAVVQVNEQRKRAMGRKVIQAAGGDVRGKRIGVLGLTFKPNTDDMRDAPALAIVQTLLDGGAEVRAFDPEGMEAARPMLPDVTLVGDPYAAAEGADALVIVTEWDLFRALDLKRVARLMALPILVDLRNIYPPEEALAAGFSYTSVGRSAVSGDFAAVQPKMAEDAATG fold1_WT_idx005218 test +sucrose O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MKIVIVGIGYVGLANAILFSKNNENEVVLLDIDENKIQSINNHKSPIKDKLIEKFFVQNISKLHATSNIKEAYFNADFAVIATPTDYDEQLNFFDTRSIENVLKDIKNINSKINVIIKSTVPIGYTKTIKQKFNMSNIVFSPEFLREGSALYDSLYPSRIIIGDKSVLGKTIGDLFLKNIEKKNVDIFYMDSDEAESVKLFSNTYLAMRVGFFNEVDSYARKHNLNSADIIKGISADDRIGKYYNNPSFGYGGYCLPKDTKQLLANFYNIPNSLIKAIVETNEIRKKFITQLILEKKPNILGIYRLIMKQNSDNFRNSVIIDIIKYLQEYNSNIELIIYEPLVKEKKFLNIKVENDFNVFGAKVDLIIANRFDDKLKEIKDKVFSADVFYTDI fold1_WT_idx005221 test +inosine CC(=O)C(=O)[O-] MTKVETRLEILDVTLRDGEQTRGVSFSTSEKLNIAKFLLQKLNVDRVEIASARVSKGELETVQKIMEWAATEQLTERIEILGFVDGNKTVDWIKDSGAKVLNLLTKGSLHHLEKQLGKTPKEFFTDVSFVIEYAIKSGLKINVLLEDWSNGFRNSPDYVKSLVEHLSKEHIERIFLPDTLGVLSPEETFQGVDSLIQKYPDIHFEFHGHNDYDLSVANSLQAIRAGVKGLHASINGLGERAGNTPLEALVTTIHDKSNSKTNINEIAITEASRLVEVFSGKRISANRPIVGEDVFTQTAGVHADGDKKGNLYANPILPERFGRKRSYALGKLAGKASISENVKQLGMVLSEVVLQKVLERVIELGDQNKLVTPEDLPFIIADVSGRTGEKVLTIKSCNIHSGIGIRPHAQIELEYQGKIHKEISEGDGGYDAFMNALTKITNRLGISIPKLIDYEVRIPPGGKTDALVETRITWNKSLDLEEDQTFKTMGVHPDQTVAAVHATEKMLNQILQPWQI fold1_MD_idx005231 test +hypoxanthine O=C(O)C(=O)Cc1ccccc1 MESIGVLMMCPMSSYLENELEKRFNLLRFWTSPEKSVLLETHRNSIRAVVGNASAGADAQLISDLPNLEIVSSFSVGLDKIDLGKCKEKGIRVTNTPDVLTEDVADLAIGLILALLRRLCECDRYVRSGKWKQGEFQLTTKFSGKSVGIIGLGRIGTAIAKRAEAFSCPINYYSRTIKPDVAYKYYPTVVDLAQNSDILVVACPLTEQTRHIVDRQVMDALGAKGVLINIGRGPHVDEQELIKALTEGRLGGAALDVFEQEPHVPEELFGLENVVLLPHVGSGTVETRNAMADLVVGNLEAHFSGKSLLTPVV fold1_WT_idx005241 test +nad+ O=C(O)C(=O)Cc1ccccc1 MKKPQVLILGRIKESLPEYVSFQTKFECIRYTASSVDQLIKDFSSSLRNIQAIYGNWGGLASFGGFKGKLLEAAPRSLKIIAICQVGYDEFDLAAMKERGIILTNVPTPLAFEAVADLVLYNTLMAFRNFKLYENNMSPTLNNTNLLRNSLVNGQFDQETGKCIVPPIVGCAFADSVCERENLSPRGHNAVIIGFGRIGKLAAQRLNAIGMNIHYVKRTQCSPEVEQELSFPVTYHKSIEEAGRIADLLVICCPGTPSTKHLINSDTLDKMEKQIRIINIGRGTVIDENALVCGLKSDKVAFAALDVFEEEPFIHPGLIGRQDVHLTPHIGSSTSELFNYTAKQAMQNISTALYNTNEEMNLVV fold1_WT_idx005243 test +hypoxanthine O[C@H]1CCCc2ccccc21 MSSRQPFVRLNDGHCIPALGFGTYKPIEVPKSKSLEAANLAIGVGYRHIDTAYAYQIEEEIGQAIQSNIKAGIVKREDMFITTKLWCTCFQPELVRPSLEKSLKKLQLEHVDLFIMHYPVPMKAGDNDFPLDEQGKLLLDTVDFCATWEALEKCKDAGLVKSIGVSNFNHRQLERILNKPGLKYKPVCNQVECHVYNNQSKLLDYCKSKDIVLVAFGALGTQRYKEWVDQDSPVLLNDPVLCGVAKKNKRSPALIALRYLVQRGVVPLAQSFYESEMKENLQVFEFQLSPEDMKILDGLNKNFRYLPAQFFADHPEYPFSEEY fold1_WT_idx005245 test +5-phospho-alpha-d-ribose 1-diphosphate CC(C)C(=O)C(=O)O MTKVETRLEILDVTLRDGEQTRGVSFSTSEKLNIAKFLLQKLNVDRVEIASARVSKGELETVQKIMEWAATEQLTERIEILGFVDGNKTVDWIKDSGAKVLNLLTKGSLHHLEKQLGKTPKEFFTDVSFVIEYAIKSGLKINVLLEDWSNGFRNSPDYVKSLVEHLSKEHIERIFLPDTLGVLSPEETFQGVDSLIQKYPDIHFEFHGHNDYDLSVANSLQAIRAGVKGLHASINGLGERAGNTPLEALVTTIHDKSNSKTNINEIAITEASRLVEVFSGKRISANRPIVGEDVFTQTAGVHADGDKKGNLYANPILPERFGRKRSYALGKLAGKASISENVKQLGMVLSEVVLQKVLERVIELGDQNKLVTPEDLPFIIADVSGRTGEKVLTIKSCNIHSGIGIRPHAQIELEYQGKIHKEISEGDGGYDAFMNALTKITNRLGISIPKLIDYEVRIPPGGKTDALVETRITWNKSLDLEEDQTFKTMGVHPDQTVAAVHATEKMLNQILQPWQI fold1_MD_idx005246 test +hypoxanthine CCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MAMTMRSTRHASKLAQTARLALTNSRRYSTAEPDLKTALKAVIPAKRELFKQVKERSDEVIGEVKVANVIGGMRGLKSMLWEGSVLDPEEGIRFHGKTIKDCQKELPKGTSGTEMLPEAMFWLLLTGQVPSTNQVRAFSRELAEQSHLPQHILDLIKSFPRSMHPMTQLSIAVAALNTESKFAKAYEKGLSKADYWEPTFDDSISLLAKIPRVAALVFRPDEVDQVGTQALDASQDWSYNFAELLGKGGKENQDFHDLLRLYLALHGDHEGGNVSAHATHLVGSALSDPFLSYSAGLLGLAGPLHGLAAQEVLRWILAMQDKIGTKFTDDDVRNYLWDTLKSGRVVPGYGHAVLRKPDPRFQALMDFAATRPDVLANPVFQLVKKNSEIAPAVLTEHGKTKNPHPNVDAASGVLFYHYGFQQPLYYTVTFGVSRALGPLVQLIWDRALGLPIERPKSINLLGLKK fold1_MD_idx005248 test +hypoxanthine O[C@H]1CCc2ccccc21 MDPKHQRVTLNDGHSIPVLGFGTYAPDEVPKSEAGEAAKIAIDVGFRHIDTAHAYQNEEEVGLAIRSKIADGTVKREDVFCTTKLWCTFFRPELVRKGLEQSLRKLQLDYVDLYLMHYPIAMKPGEEMFPTDEHGKTISDTVDICATWEAMEKCKDAGLAKSIGVSNFNHKQLEKILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSKDIVLVAYSALGSSRDPKWVDQSSPVLLEDPVIGALAKKHKQSPALIALRYQLQRGVVVLAKSFIEREIKENIKVFGFQLSSEDMKALDGLNQNLRYCPAHFYIGHPHYPFSDEY fold1_WT_idx005251 test +guanine O[C@H]1CCc2ccccc21 MDPKHQRAALNDGHSIPVLGLGTYAPDAVPKSEAGEATKIAIDVGYRHIDSSHAYQNEEEVGLAIRSKIADGTVKREDVFYTSKLWCTFFRPELVRTGLEQSLKKLQLDYVDLYLMHFPVAMKPGKELYPKDEQGKIILDIVDICATWEAMEKCRDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSIDVVLVAYGALGSSRDPKWVDQSYPVLLEDPVICALAKKHKRSPALIALRYQLQRGVVVLAKSFIEKEIKENIQVFEFQLSSEDMKALDGLNKNLRYYPADIFIGYPNYPFSDEY fold1_WT_idx005252 test +dimethylallyl diphosphate C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC(=O)C2=O MDPKHQRAALNDGHSIPVLGLGTYAPDAVPKSEAGEATKIAIDVGYRHIDSSHAYQNEEEVGLAIRSKITDGTVKREDIFYTSKLWCTFFRPELVRTGLEQSLKKLQLDYVDLYLMHYPAAMKPGKELYPKDEQGKIMHDTVDICATWEAMEKCKDAGLAKSIGVSNFNHRQLEMILSKPGLKYKPVCNQVECHLYLNQSKLLDFCKSKDIVLVAYGALGSSRDPKWVDQSYPVLLEDPVICALAKKHKRSPALIALRYQLQRGVVVLAKSFIEKEIKENIQVFEFQLSSEDMKALDGLNKNLRYYPADL fold1_WT_idx005260 test +isopentenyl diphosphate C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC(=O)C2=O MDPKHQRAALNDGHSIPVLGLGTYAPDAVPKSEAGEATKIAIDVGYRHIDSSHAYQNEEEVGLAIRSKIADGTVKREDVFYTSKLWCTFFRPELVRTGLEQSLKKLQLDYVDLYLMHFPVAMKPGKELYPKDEQGKIILDIVDICATWEAMEKCRDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSIDVVLVAYGALGSSRDPKWVDQSYPVLLEDPVICALAKKHKRSPALIALRYQLQRGVVVLAKSFIEKEIKENIQVFEFQLSSEDMKALDGLNKNLRYYPADIFIGYPNYPFSDEY fold1_WT_idx005262 test +isopentenyl diphosphate O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MFPSRRKAAQLPWEDGRSGLLSGGLPRKCSVFHLFVACLSLGFFSLLWLQLSCSGDVARAVRGQGQETSGPPRACPPEPPPEHWEEDASWGPHRLAVLVPFRERFEELLVFVPHMRRFLSRKKIRHHIYVLNQVDHFRFNRAALINVGFLESSNSTDYIAMHDVDLLPLNEELDYGFPEAGPFHVASPELHPLYHYKTYVGGILLLSKQHYRLCNGMSNRFWGWGREDDEFYRRIKGAGLQLFRPSGITTGYKTFRHLHDPAWRKRDQKAIAAQKQEQFKVDREGGLNTVKYHVASRTALSVGGAPCTVLNIMLDCDKTATPWCTFS fold1_MD_idx005263 test +geranyl diphosphate Cc1cc(=O)oc2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)ccc12 MFPSRRKAAQLPWEDGRSGLLSGGLPRKCSVFHLFVACLSLGFFSLLWLQLSCSGDVARAVRGQGQETSGPPRACPPEPPPEHWEEDASWGPHRLAVLVPFRERFEELLVFVPHMRRFLSRKKIRHHIYVLNQVDHFRFNRAALINVGFLESSNSTDYIAMHDVDLLPLNEELDYGFPEAGPFHVASPELHPLYHYKTYVGGILLLSKQHYRLCNGMSNRFWGWGREDDEFYRRIKGAGLQLFRPSGITTGYKTFRHLHDPAWRKRDQKAIAAQKQEQFKVDREGGLNTVKYHVASRTALSVGGAPCTVLNIMLDCDKTATPWCTFS fold1_MD_idx005264 test +s-adenosylmethioninamine O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MFPSRRKAAQLPWEDGRSGLLSGGLPRKCSVFHLFVACLSLGFFSLLWLQLSCSGDVARAVRGQGQETSGPPRACPPEPPPEHWEEDASWGPHRLAVLVPFRERFEELLVFVPHMRRFLSRKKIRHHIYVLNQVDHFRFNRAALINVGFLESSNSTDYIAMHDVDLLPLNEELDYGFPEAGPFHVASPELHPLYHYKTYVGGILLLSKQHYRLCNGMSNRFWGWGRDDDEFYRRIKGAGLQLFRPSGITTGYKTFRHLHDPAWRKRDQKRIAAQKQEQFKVDREGGLNTVKYHVASRTALSVGGAPCTVLNIMLDCDKTATPWCTFS fold1_MD_idx005268 test +gtp OC1C=CCCC1 MDPKHQRAALNDGHSIPVLGLGTYAPDAVPKSEAGEATKIAIDVGYRHIDSSHAYQNEEEVGLAIRSKIADGTVKREDVFYTSKLWCTFFRPELVRTGLEQSLKKLQLDYVDLYLMHFPVAMKPGKELYPKDEQGKIILDIVDICATWEAMEKCRDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSIDVVLVAYGALGSSRDPKWVDQSYPVLLEDPVICALAKKHKRSPALIALRYQLQRGVVVLAKSFIEKEIKENIQVFEFQLSSEDMKALDGLNKNLRYYPADIFIGYPNYPFSDEY fold1_WT_idx005271 test +1-chloro-2,4-dinitrobenzene Cc1cc(=O)oc2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)ccc12 MFPSRRKAAQLPWEDGRSGLLSGGLPRKCSVFHLFVACLSLGFFSLLWLQLSCSGDVARAVRGQGQETSGPPRACPPEPPPEHWEEDASWGPHRLAVLVPFRERFEELLVFVPHMRRFLSRKKIRHHIYVLNQVDHFRFNRAALINVGFLESSNSTDYIAMHDVDLLPLNEELDYGFPEAGPFHVASPELHPLYQYKTYVGGILLLSKQHYRLCNGMSNRFWGWGREDDEFYRRIKGAGLQLFRPSGITTGYKTFRHLHDPAWRKRDQKRIAAQKQEQFKVDREGGLNTVKYHVASRTALSVGGAPCTVLNIMLDCDKTATPWCTFS fold1_MD_idx005276 test +(-)-anti-bpde C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 MDPKHQRAALNDGHSIPVLGLGTYAPDAVPKSEAGEATKIAIDVGYRHIDSSHAYQNEEEVGLAIRSKIADGTVKREDVFYTSKLWCTFFRPELVRTGLEQSLKKLQLDYVDLYLMHFPVAMKPGKELYPKDEQGKIILDIVDICATWEAMEKCRDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSIDVVLVAYGALGSSRDPKWVDQSYPVLLEDPVICALAKKHKRSPALIALRYQLQRGVVVLAKSFIEKEIKENIQVFEFQLSSEDMKALDGLNKNLRYYPADIFIGYPNYPFSDEY fold1_WT_idx005278 test +1-chloro-2,4-dinitrobenzene C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 MDPKHQRAALNDGHSIPVLGLGTYAPDAVPKSEAGEATKIAIDVGYRHIDSSHAYQNEEEVGLAIRSKITDGTVKREDIFYTSKLWCTFFRPELVRTGLEQSLKKLQLDYVDLYLMHYPAAMKPGKELYPKDEQGKIMHDTVDICATWEAMEKCKDAGLAKSIGVSNFNHRQLEMILSKPGLKYKPVCNQVECHLYLNQSKLLDFCKSKDIVLVAYGALGSSRDPKWVDQSYPVLLEDPVICALAKKHKRSPALIALRYQLQRGVVVLAKSFIEKEIKENIQVFEFQLSSEDMKALDGLNKNLRYYPADL fold1_WT_idx005286 test +1-chloro-2,4-dinitrobenzene OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MRYGHFDDEAREYVITTPHTPYPWINYLGSEQFFSLLSHQAGGYSFYRDAKMRRLTRYRYNNIPADAGGRYLYVNDGGDVWTPSWLPVKADLDHFEARHGLGYSTITGERNGVRVETLFFVPVGENAEVQKVTVTNTSDSYKSLTLFSFVEFCLWNAQDDQTNYQRNLSIGEVEVEQESPHGSAIYHRTEYRERRDHYAVFAVNTQAEGFDTDRDTFVGAYNSLGEAAVPLKGESANSVASGWYPIGSHSVAVSLAPGESRELVYVLGYVENPDEEKWADDAKQVVNKERAHALLSRFATSEQTDAAFAALKDYWTDLLSTYSVSSNDEKLDRMVNIWNQYQCMVTFNMSRSASFFETGIGRGMGFRDSNQDLLGFVHLIPERARERIIDIASTQFADGSAYHQYQPLTKRGNNDIGSGFNDDPLWLIAGTAAYIKETGDFSILDEPVPFDNEPGSEVPLFEHLTRSFEFTVTHRGPHGLPLIGRADWNDCLNLNCFSTTPGESFQTIENQAGGVAESTFIAAQFVLYGEQYAELAARRGLADVADRARGHVAEMRDALLTDGWDGSWFLRAYDYYGNPIGTDAHDEGKIWIEPQGFAVMAGVGVGEGPQDTDAPAIKALDSVNEMLATDHGMVLQYPAYTTYQVHMGCVSTYPPGYKENGGIFCHANPWVIIAETVVGRGGRAFDYYKRITPAYREDISDVHRLEPYVYAQMIAGKEAVRHGEAKNSWLTGTAAWNFVTVSQYLLGVRPEYDGLVVDPQIGPDVPSFTVTRVARGATYEITVTNSGTDGSRGRLVVDGTPVEGNLVPYAPAGSTVRVDVTL fold1_MD_idx005292 test +1-chloro-2,4-dinitrobenzene O=C1C(=O)c2ccccc2-c2ccccc21 MDPKHQRAALNDGHSIPVLGLGTYAPDAVPKSEAGEATKIAIDVGYRHIDSSHAYQNEEEVGLAIRSKIADGTVKREDVFYTSKLWCTFFRPELVRTGLEQSLKKLQLDYVDLYLMHFPVAMKPGKELYPKDEQGKIILDIVDICATWEAMEKCRDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSIDVVLVAYGALGSSRDPKWVDQSYPVLLEDPVICALAKKHKRSPALIALRYQLQRGVVVLAKSFIEKEIKENIQVFEFQLSSEDMKALDGLNKNLRYYPADIFIGYPNYPFSDEY fold1_WT_idx005293 test +1-chloro-2,4-dinitrobenzene O=P(O)(O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O MTSTGRFTLPSEENFAEKTKELAELWGADAIRNSDGTHLDEAVLALGKKIYNAYFPTRAHNEWITLHMDETPQVYLLTDRILAESDTVDIPLMESFFAEQLKPNRDADPHKYWEVVDRTTGEVVDSANWTLDADEDTVHVSGVAAWHEYTVSFLAYIIWDPVEMYNHLTNDWGDKEHEIPFDIYHPATRKFVFDTFEQWLKDSPQTDVVRFTTFFYQFTLLFDEKRREKVVDWFGCACTVSPRALDDFEAKYGYRLRPEDFVDGGAYNSAWRVPRKAQRDWIDFLSGFVRENVKQLADMSHAAGKEAMMFLGDQWIGTEPYKDGFDELGLDAVVGSIGDGTTTRMIADIPGVKYTEGRFLPYFNPDTFYEGNDPSIEGLDNWRKARRAILRSPISRMGYGGYLSLAAKFPKFVDTVTHIANEFRDIHDRTGGVAAEGELNVAILNSWGKMRSWMAFTVAHALPNKQTYSYYGILESLSGMRVNVRFISFDDVLAHGIDSDIDVIINGGPVDTAFTGGDVWTNPKLVETVRAWVRGGGAFVGVGEPSSAPRFQTGRFFQLADVIGVDEERYQTLSVDKYFPPVVPDHFITADVPVDPAAREAWEQAGYRIPLSGCGGGQSIKPLGGIDFGEPVLNTYPVNENVTLLRADGGQVQLATNDYGKGRGVYISGLPYSAANARLLERVLFYASHNEDKYAAWSSSNPECEVAHFPEQGLYCVINNTDQPQKTTVTLADGTTEDFDLPDSGIAWREA fold1_MD_idx005304 test +reduced glutathione OC1C=CC=CC1O MDPKHQRVTLNDGHSIPVLGFGTYAPDEVPKSEAGEAAKIAIDVGFRHIDTAHAYQNEEEVGLAIRSKIADGTVKREDVFCTTKLWCTFFRPELVRKGLEQSLRKLQLDYVDLYLMHYPIAMKPGEEMFPTDEHGKTISDTVDICATWEAMEKCKDAGLAKSIGVSNFNHKQLEKILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSKDIVLVAYSALGSSRDPKWVDQSSPVLLEDPVIGALAKKHKQSPALIALRYQLQRGVVVLAKSFIEREIKENIKVFGFQLSSEDMKALDGLNQNLRYCPAHFYIGHPHYPFSDEY fold1_WT_idx005308 test +1-chloro-2,4-dinitrobenzene O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO MELPCAYGLLLHPTSLPGPWGVGVLGEEARGFLRFLKEAGARYWQVLPLGPTGYGDSPYQSFSAFAGNPYLIDLRPLVDRGFVRLEDPGFPEGRVDYGLLYAWKWPALRAAFQGFRQKASPEEKEDFARFQEEEAWWLRDYALFMTLKSHHGGLPWNAWPLALRTREERALKEAEASLAEEIAFHAFTQWLFFRQWGALKEEAEALGIAFIGDMPIFVAEDSAEVWAHPEWFHLDEEGRPTVVAGVPPDYGSETGQRWGNPLYRWEVLEEEGFSFWIARLRKALELFHLVRIDHFRGFEAYWEIPASCPTAVEGRWVKAPGEKLFARIQEAFGRIPILAEDLGVITPEVEALRDRFGLPGMKVLQFAFDNGMENPFLPHNYPEHGRVVVYTGTHDNDTTLGWYRTATPHERDFLKRYLADWGITFREEAEVPWALMRLGMASRARLAVYPVQDVLALGSEARMNYPGRPSGNWAWRLRPGEIKEEHGERLLSLAEATGRV fold1_MD_idx005311 test +1-chloro-2,4-dinitrobenzene O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO MTARRFLNELADLYGVATSYTDYKGAHIEVSDDTLVKILRALGVNLDTSNLPNDDAIQRQIALFHDREFTRPLPPSVVAVEGDELVFPVHVHDGSPADVHIELEDGTQRDVSQVENWTAPREIDGIRWGEASFKIPGDLPLGWHKLHLKSNERSAECGLIITPARLSTADKYLDSPRSGVMAQIYSVRSTLSWGMGDFNDLGNLASVVAQDGADFLLINPMHAAEPLPPTEDSPYLPTTRRFINPIYIRVEDIPEFNQLEIDLRDDIAEMAAEFRERNLTSDIIERNDVYAAKLQVLRAIFEMPRSSEREANFVSFVQREGQGLIDFATWCADRETAQSESVHGTEPDRDELTMFYMWLQWLCDEQLAAAQKRAVDAGMSIGIMADLAVGVHPGGADAQNLSHVLAPDASVGAPPDGYNQQGQDWSQPPWHPVRLAEEGYIPWRNLLRTVLRHSGGIRVDRVLGLFRLFVMPRMQSPATGTYIRFDHNALVGILALEAELAGAVVIGEDLGTFEPWVQDALAQRGIMGTSILWFEHSPSQPGPRRQEEYRPLALTTVTTHDLPPTAGYLEGEHIALRERLGVLNTDPAAELAEDLQWQAEILDVAASANALPAREYVGLERDQRGELAELLEGLHTFVAKTPSALTCVCLVDMVGEKRAQNQPGTTRDMYPNWCIPLCDSEGNSVLIESLRENELYHRVAKASKRD fold1_MD_idx005312 test +reduced glutathione O[C@H]1C=CC=C[C@@H]1O MSSRQPFVRLNDGHCIPALGFGTYKPIEVPKSKSLEAANLAIGVGYRHIDTAYAYQIEEEIGQAIQSNIKAGIVKREDMFITTKLWCTCFQPELVRPSLEKSLKKLQLEHVDLFIMHYPVPMKAGDNDFPLDEQGKLLLDTVDFCATWEALEKCKDAGLVKSIGVSNFNHRQLERILNKPGLKYKPVCNQVECHVYNNQSKLLDYCKSKDIVLVAFGALGTQRYKEWVDQDSPVLLNDPVLCGVAKKNKRSPALIALRYLVQRGVVPLAQSFYESEMKENLQVFEFQLSPEDMKILDGLNKNFRYLPAQFFADHPEYPFSEEY fold1_WT_idx005313 test +reduced glutathione CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CO MDPKHQRAALNDGHSIPVLGLGTYAPDAVPKSEAGEATKIAIDVGYRHIDSSHAYQNEEEVGLAIRSKIADGTVKREDVFYTSKLWCTFFRPELVRTGLEQSLKKLQLDYVDLYLMHFPVAMKPGKELYPKDEQGKIILDIVDICATWEAMEKCRDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSIDVVLVAYGALGSSRDPKWVDQSYPVLLEDPVICALAKKHKRSPALIALRYQLQRGVVVLAKSFIEKEIKENIQVFEFQLSSEDMKALDGLNKNLRYYPADIFIGYPNYPFSDEY fold1_WT_idx005323 test +reduced glutathione O=C(O)[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O MSVSPAAPASGIRRPCYLVLSAHDFRTPRRANIHFITDQLALRGTTRFFSLRYSRLSRMKGDMRLPLDDTANTVVSHNGVDCYLWRTTVHPFNTRRSWLRPVEDAMFRWYAAHPPKQLLDWMRESDVIVFESGIAVAFIELAKRVNPAAKLVYRASDGLSTINVASYIEREFDRVAPTLDVIALVSPAMAAEVASRDNVFHVGHGVDHNLDQLGDPSPYAEGIHAVAVGSMLFAPEFFVVASKAFPQVTFHVIGSGMGRHPGYGDNVIVYGEMKHAQTIGYIKHARFGIAPYASEQVPVYLADSSMKLLQYDFFGLPAVCPNAVVGPYKSRFGYTPGNADSVIAAITQALEAPRVRYRQCLNWSDTTDRVLDPRAYPETRLYPHPPTAAPQLSSEAALSH fold1_MD_idx005324 test +reduced glutathione C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C MDPKHQRAALNDGHSIPVLGLGTYAPDAVPKSEAGEATKIAIDVGYRHIDSSHAYQNEEEVGLAIRSKITDGTVKREDIFYTSKLWCTFFRPELVRTGLEQSLKKLQLDYVDLYLMHYPAAMKPGKELYPKDEQGKIMHDTVDICATWEAMEKCKDAGLAKSIGVSNFNHRQLEMILSKPGLKYKPVCNQVECHLYLNQSKLLDFCKSKDIVLVAYGALGSSRDPKWVDQSYPVLLEDPVICALAKKHKRSPALIALRYQLQRGVVVLAKSFIEKEIKENIQVFEFQLSSEDMKALDGLNKNLRYYPADL fold1_WT_idx005327 test +1-chloro-2,4-dinitrobenzene N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2[nH]1 MSLVVFPFKHEHPEVLLHNVRVAAAHPRVHEVLCIGYERDQTYEAVERAAPEISRATGTPVSVRLQERLGTLRPGKGDGMNTALRYFLEETQWERIHFYDADITSFGPDWITKAEEAADFGYGLVRHYFPRASTDAMITWMITRTGFALLWPHTELSWIEQPLGGELLMRREVAAMLYEDERVRRRSDWGIDTLYTFVTVQQGVSIYECYIPEGKAHALYGGLDDLRTMLVECFAAIQSLQHEVVGQPAIHRQEHPHRVPVHIAERVGYDVEATLHRLMQHWTPRQVELLELFTTPVREGLRTCQRRPAFNFMDEMAWAATYHVLLEHFQPGDPDWEELLFKLWTTRVLNYTMTVALRGYDYAQQYLYRMLGRYRYQAALENGRGHPVPPRAALSTA fold1_MD_idx005331 test +1-chloro-2,4-dinitrobenzene N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MESNGVPMITLSSGIRMPALGMGTAETMVKGTEREKLAFLKAIEVGYRHFDTAAAYQSEECLGEAIAEALQLGLIKSRDELFITSKLWCADAHADLVLPALQNSLRNLKLDYLDLYLIHHPVSLKPGKFVNEIPKDHILPMDYKSVWAAMEECQTLGFTRAIGVCNFSCKKLQELMAAAKIPPVVNQVEMSPTLHQKNLREYCKANNIMITAHSVLGAICAPWGSNAVMDSKVLHQIAVARGKSVAQVSMRWVYQQGASLVVKSFNEGRMKENLKIFDWELTAENMEKISEIPQSRTSSADFLLSPTGPFKTEEEFWDEKD fold1_WT_idx005341 test +amp N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MPETCPNTVTKMRCAVVTGGNKGIGFEICKQLSSSGIMVVLTCRDVTRGLEAVEKLKNSNHENVVFHQLDVTDPITTMSSLADFIKARFGKLDILVNNAGVAGFSVDADRFKAMISDIGEDSEEVVKIYEKPEAQELMSETYELAEECLKINYYGVKSVTEVLLPLLQLSDSPRIVNVSSSTGSLKYVSNETALEILGDGDALTEERIDMVVNMLLKDFKENLIETNGWPSFGAAYTTSKACLNAYTRVLAKKIPKFQVNCVCPGLVKTEMNYGIGNYTADEGAKHVVRIALFPDDGPSGFFYDCSELSAF fold1_WT_idx005349 test +putrescine O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MEKGDTHILVFPFPSQGHINPLLQLSKHLIAKGIKVSLVTTLHVSNHMQLQGAYSNSVKIEVISDGSEDRLETDTMRQYLDRFRQKMTKNLEDFLQKAMVSSNPPKFIIYDSTMPWVLEVAKEFGLDRAPFYTQSCALNSINYHVLHGQLKLPPETPTISLPSMPLLRPSDLPAYDFDPASTDTIIDLLTSQYSNIQDANLLFCNTFDKLEGEIIQWMETLGRPVKTVGPTVPSAYLDKRVENDKHYGLSLFKPNEDVCLKWLDSKPSGSVLYVSYGSLVEMGEEQLKELALGIKETGKFFLWVVRDTEAEKLPPNFVESVAEKGLVVSWCSQLEVLAHPSVGCFFTHCGWNSTLEALCLGVPVVAFPQWADQVTNAKFLEDVWKVGKRVKRNEQRLASKEEVRSCIWEVMEGERASEFKSNSMEWKKWAKEAVDEGGSSDKNIEEFVAMLKQT fold1_MD_idx005367 test +putrescine O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MEKGDTHILVFPFPAQGHINPLLQLSKHLIAKGIKVSLVTTLHVSNRMQLQGAYSNSVKIEVISDGSEDRLETDTLRQYLDRFRQKMTKNLEDFLQKAMVSSNPPKFIIYDSTMPWVLEVAKEFGLDRAPFYTQSCALNSINYHVLHGQLKLPPETPTISLPSMPLLRPSDLPAYDFDPASTDTIIDLLTSQYSNIQDANLLFCNTFDKLEGEIIQWMETLGRPVKTVGPTVPSAYLDKRVENDKHYGLSLFKPNEDVCLKWLDSKPSGSVLYVSYGSLVEMGEEQLKELALGIKETGKFFLWVVRDTEAEKLPPNFVESVAEKGLVVSWCSQLEVLAHPSVGCFFTHCGWNSTLEALCLGVPVVAFPQWADQVTNAKFLEDVWKVGKRVKRNEQRLASKEEVRSCIWEVMEGERASEFKSNSMEWKKWAKEAVDEGGSSDKNIEEFVAMLKQT fold1_MD_idx005371 test +3-chloro-l-alanine O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O YVAFLKLFLETAEKHFMVGHRVHYYVFTDQPAAVPRVTLGTGRQLSVLEVGAYKRWQDVSMRRMEMISDFCERRFLSEVDYLVCVDVDMEFRDHVGVEILTPLFGTLHPSFYGSSREAFTYERRPQSQAYIPKDEGDFYYMGTFFGGSVQEVQRLTRACHQAMMVDQANGIEAVWHDESHLNKYLLRHKPTKVLSPEYLWDQQLLGWPAVLRKLRITAVPKNHQAVRNP fold1_MD_idx005377 test +l-cysteine OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O MANKTKKPIYPFEDWVIRETQFSIDTNYRNETIFTLANGYIGMRGTFEERYSGPKNTSFNGTYINGFYEIHDIVYPEGGYGFAKIGQTMLNVADSKIIKLYVDGEEFDLLQGKILFYERVLDMKKGFVERKVKWESPTGKILEVKIKRIVSLNRQHLAAISFTMQPVNFTGKIRFVSAIDGNVSNINDSEDVRVGSNLKGKVLKTIDKSVEGLKGWIVQKTQKSNFSYACAIDNVLVADSKYEVSNSLEEDGVKVIVDLEAEKGTSYTLNKFISYYTSKDFDENKLVALALEEIEKAKNDGFETIEKEQEEFLNSFWKDADVIIEGDKALQQGIRFNEFHLLQSVGRDGKTNIAAKGLTGGGYEGHYFWDSDIYIMPFFLYTKPEIAKALVMYRYNLLDAARSRAKELGHKGALYPWRTIDGPECSAYFPAGTAQYHINKDIVYALKRYVEATNDVDFLYDYGCEILFETARFWEDLGAYIPLKGNKFCINCVTGPDEYTALVDNNAYTNYMAKMNLEYAYDIANKMKKEVPQKYQKVASKLNLKDEEIVAWKKAADNMYLPYSKELDIIPQDDSFLYKERITVDEIPEDQFPLLLHWHYLNIYRYQICKQPDVLLLMFLQREKFTKDELKKNYDYYEPITTHDSSLSPAIFSILANEIGYTDKAYKYFMMTARMDLDDYNDNVKDGIHAASMAGTWSAVVNGFGGMRVYTNELHFEPRLPKEWNLLSFNVRYKGRKINVKLTKENVVFALLEGEPIEIYYFDKKILLEKGEIK fold1_MD_idx005381 test +o-acetyl-l-serine N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MGSVGVLTNSTMICAPLMSQSVEQMVSDMNQAKAQGADVVEIRLDCIKDFQPSRDLQILLNNKPLPVLIVYRPQWEGGQYGGDENMRLDTLRLAKELGADYIDLELKVASHLMEEHNPNKHRSSKIIVSRYIDGTTPSEEDLSQLVAHMQSTGADIIKLVSKSSSITELPRFFHLLSHCQIPLITYSIGDRGLISQLLGPKFDGFLIYGSIEGNPVPGLPTLHNLRQAYGVDYLNAETKVFGLISKPVGHSKGPLLHNPTFRHVGYNGIYVPMLVDDLKEFFSVYSSPDYAGFSVGFPYKETVTAFCDEVDPLAQSIGAVNTIIRRHS \ No newline at end of file diff --git a/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold1_test/evaluation/comparison_truth.csv b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold1_test/evaluation/comparison_truth.csv new file mode 100644 index 00000000..a7b60c6b --- /dev/null +++ b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold1_test/evaluation/comparison_truth.csv @@ -0,0 +1,408 @@ +pair_id,split,parameter,embedding,fold,set_name,comparison_group,sheet_name,seqid_threshold,source_partition,original_df_idx,ecnumber,organism,substrate_name,smiles,sequence,sequence_id,true_value,true_log10,true_unit,enzyme_type,assay_source,mutant_sites,true_bin +fold1_WT_idx000016,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,16,1.1.1.1,Homo sapiens,nad+,CC=CCO,MANQVIRCKAAVAWEAGKPLSIEEIEVAPPQAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKPILHFMGTSTFSEYTVVADISVAKIDPSAPLDKVCLLGCGISTGYGAAVNTAKVEPGSTCAVFGLGGVGLAVIMGCKVAGASRIIGIDINKDKFAKAKEFGATECINPQDFSKSIQEVLIEMTDGGVDFSFECIGNVKVMRSALEAAHKGWGVSVVVGVAASGEEISTRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTGNLSFDQINKAFDLMHSGNSIRTVLKM,seq_5675a8c7dd47c1be,3.75,0.5740312677277188,s^(-1),wildtype,SABIO,,4.0 +fold1_WT_idx000017,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,17,1.1.1.1,Homo sapiens,nad+,OC1CCCCC1,MANQVIRCKAAVAWEAGKPLSIEEIEVAPPQAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKPILHFMGTSTFSEYTVVADISVAKIDPSAPLDKVCLLGCGISTGYGAAVNTAKVEPGSTCAVFGLGGVGLAVIMGCKVAGASRIIGIDINKDKFAKAKEFGATECINPQDFSKSIQEVLIEMTDGGVDFSFECIGNVKVMRSALEAAHKGWGVSVVVGVAASGEEISTRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTGNLSFDQINKAFDLMHSGNSIRTVLKM,seq_5675a8c7dd47c1be,0.94166665,-0.0261028102508332,s^(-1),wildtype,SABIO,,3.0 +fold1_WT_idx000023,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,23,1.1.1.1,Homo sapiens,nad+,Cc1cn[nH]c1,STAGKVIKCKAAVLWEANKPFSLEEVEVAPPKAHEVRIKIVATGICRSDDHVVTGALAMPFPVILGHEAAGVVESVGEKVTLLKPGDAVIPLFVPQCGECRSCLSTKGNLCIKNDLSSSPTGLMADGTTRFTCKGKAIHHFIGTSTFTEYTVVHETAAAKIDSAAPLEKVCLIGCGFSTGYGAVLQTAKVEPGSTCAVFGLGGVGLSVVMGCKAAGASRIIAIDINKDKFAKAKELGATECVNPKDFKKPIHEVLTEMTGKGVDYSFEVIGRIETMTEALASCHYNYGVSVIVGVPPAAQKISFDPMLIFSGRTWKGSVFGGWKSKDAVPKLVADYMKKKFVLDPLITHTLPFTKINEGFDLLRTGKSIRTVLVL,seq_14a74d1e435a49be,6.633333,0.8217317998662004,s^(-1),wildtype,SABIO,,4.0 +fold1_WT_idx000025,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,25,1.1.1.1,Homo sapiens,nad+,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,STAGKVIKCKAAVLWEANKPFSLEEVEVAPPKAHEVRIKIVATGICRSDDHVVTGALAMPFPVILGHEAAGVVESVGEKVTLLKPGDAVIPLFVPQCGECRSCLSTKGNLCIKNDLSSSPTGLMADGTTRFTCKGKAIHHFIGTSTFTEYTVVHETAAAKIDSAAPLEKVCLIGCGFSTGYGAVLQTAKVEPGSTCAVFGLGGVGLSVVMGCKAAGASRIIAIDINKDKFAKAKELGATECVNPKDFKKPIHEVLTEMTGKGVDYSFEVIGRIETMTEALASCHYNYGVSVIVGVPPAAQKISFDPMLIFSGRTWKGSVFGGWKSKDAVPKLVADYMKKKFVLDPLITHTLPFTKINEGFDLLRTGKSIRTVLVL,seq_14a74d1e435a49be,17.0,1.230448921378274,s^(-1),wildtype,SABIO,,5.0 +fold1_MD_idx000026,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,26,1.1.1.1,Homo sapiens,nad+,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O,MHVNGKVALVTGAAQGIGRAFAEALLLKGAKVALVDWNLEAGVQCKAALDEQFEPQKTLFIQCDVADQQQLRDTFRKVVDHFGRLDILVNNAGVNNEKNWEKTLQINLVSVISGTYLGLDYMSKQNGGEGGIIINMSSLAGLMPVAQQPVYCASKHGIVGFTRSAALAANLMNSGVRLNAICPGFKNTAILESIEKEENMGQYIEYKDHIKDMIKYYGILDPPLIANGLITLIEDDALNGAIMKITTSKGIHFQDYDTTPFQAKTQ,seq_76ecaf576e7425c4,37.0,1.568201724066995,s^(-1),wildtype,SABIO,,5.0 +fold1_WT_idx000028,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,28,1.1.1.1,Homo sapiens,nad+,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,STAGKVIKCKAAVLWETNKPFSIEEIEVAPPKAHEVRIKMVATGICRTDDHAATGNFVTPLPIVLGHEGAGIVESVGEGVTSVKPGDKVIPLFSPQCGKCRVCKHPESNLCIKNDLAAPRGTLLDGTCRFTCKGKSIHNFLSTSTYSQYTVVDEMAVAKIDEASPLEKVCLIGCGFTTGYGSAVQFAKVTPGSSCAVFGLGGVGLSVIIGCKTAGAARIIGVDTNKDKFAKAKELGATECINPLDYNKPIAEVLQEMTDGGVDFSFEVVGQLDTMMSALDSCHAACGVSVIIGVPPNAQNLSVNPMLLLGGRTWKGAIFGGYKSKDAVPKLVADFMAKKFPLEPLITHVLPFEKINEGFDLLRSGKSIRTVLTF,seq_896147e1374eef5a,2.35,0.3710678622717362,s^(-1),wildtype,SABIO,,4.0 +fold1_WT_idx000036,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,36,1.1.1.1,Kluyveromyces lactis,nadh,CCCCCCO,MSTAGKVIKCKAAVLWELHKPFTIEDIEVAPPKAHEVRIKMVATGVCRSDDHVVSGTLVTPLPAVLGHEGAGIVESVGEGVTCVKPGDKVIPLFSPQCGECRICKHPESNFCSRSDLLMPRGTLREGTSRFSCKGKQIHNFISTSTFSQYTVVDDIAVAKIDGASPLDKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVIIGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYSKPIQEVLQEMTDGGVDFSFEVIGRLDTMTSALLSCHAACGVSVVVGVPPNAQNLSMNPMLLLLGRTWKGAIFGGFKSKDSVPKLVADFMAKKFPLDPLITHVLPFEKINEAFDLLRSGKSIRTVLTF,seq_ec28de4ed34ea279,3.833333,0.5835765478692101,s^(-1),wildtype,SABIO,,4.0 +fold1_WT_idx000037,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,37,1.1.1.1,Kluyveromyces lactis,acetaldehyde,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSTAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICHTDDHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQNLSINPMLLLTGRTWKGAVYGGFKSKEGIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTVLTF,seq_058451849e1e842e,0.1833333,-0.7367586441880588,s^(-1),wildtype,SABIO,,3.0 +fold1_MD_idx000042,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,42,1.1.1.1,Rattus norvegicus,1-octanol,Cc1cc(O)c2ccccc2c1O,MSSGIHVALVTGGNKGIGLAIVRDLCRLFSGDVVLTARDVTRGQAAVQQLQAEGLSPRFHQLDIDDLQSIRALRDFLRKEYGGLDVLVNNAGIAFKVADPTPFHIQAEVTMKTNFFGTRDVATELLPLIKPQGRVVNVSSIMSVRALKSCSPELQQKFRSETITEEELVGLMNKFVEDTKKGVHQKEGWPSSAYGVTKIGVTVLSRIHARKLSEQRKGDKILLNACCPGWVRTDMAGPKATKSPEEGAETPVYLALLPPDAEGPHGQFVSEKRVEQW,seq_6412200de50a51c8,5.9,0.7708520116421442,s^(-1),wildtype,SABIO,,4.0 +fold1_WT_idx000042,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,42,1.1.1.1,Rattus norvegicus,1-octanol,CC1=C(/C=C/C(C)=C\C=C\C(C)=C\CO)C(C)(C)CCC1,MSTAGKVIKCKAAVLWELHKPFTIEDIEVAPPKAHEVRIKMVATGVCRSDDHVVSGTLVTPLPAVLGHEGAGIVESVGEGVTCVKPGDKVIPLFSPQCGECRICKHPESNFCSRSDLLMPRGTLREGTSRFSCKGKQIHNFISTSTFSQYTVVDDIAVAKIDGASPLDKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVIIGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYSKPIQEVLQEMTDGGVDFSFEVIGRLDTMTSALLSCHAACGVSVVVGVPPNAQNLSMNPMLLLLGRTWKGAIFGGFKSKDSVPKLVADFMAKKFPLDPLITHVLPFEKINEAFDLLRSGKSIRTVLTF,seq_ec28de4ed34ea279,0.3833333,-0.4164234521307899,s^(-1),wildtype,SABIO,,3.0 +fold1_MD_idx000056,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,56,1.1.1.1,Rattus norvegicus,1-pentanol,O=C1C(=O)c2ccccc2-c2ccccc21,MDPKSQRVKFNDGHFIPVLGFGTYAPEEVPKSEALEATKFAIEVGFRHVDSAHLYQNEEQVGQAIRSKIADGTVKREDIFYTSKLWCNSLQPELVRPALEKSLQNLQLDYVDLYIIHSPVSLKPGNKFVPKDESGKLIFDSVDLCHTWEALEKCKDAGLTKSIGVSNFNCKQLEKILNKPGLKYKPVCNQVECHPYLNQSKLLEFCKSHDIVLVAYAALGAQLLSEWVNSNNPVLLEDPVLCAIAKKHKQTPALVALRYQVQRGVVVLAKSFNKKRIKENMQVFDFELTPEDMKAIDGLNRNTRYYDFQQGIGHPEYPFSEEY,seq_3c069eb50132ece1,0.063,-1.2006594505464183,s^(-1),wildtype,SABIO,,2.0 +fold1_WT_idx000060,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,60,1.1.1.1,Rattus norvegicus,2-buten-1-ol,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPWQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNNSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP,seq_c710a069269a44b2,3.475,0.5409548089261327,s^(-1),wildtype,SABIO,,4.0 +fold1_WT_idx000063,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,63,1.1.1.1,Rattus norvegicus,1-butanol,CCCCCCCCO,MSTAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICHTDDHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQNLSINPMLLLTGRTWKGAVYGGFKSKEGIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTVLTF,seq_058451849e1e842e,0.6416667,-0.1926904983143912,s^(-1),wildtype,SABIO,,3.0 +fold1_MD_idx000064,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,64,1.1.1.1,Rattus norvegicus,12-hydroxydodecanoic acid,O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,MAKYYNEPCHTFNEYLLIPGLSTVDCIPSNVNLSTPLVKFQKGQQSEINLKIPLVSAIMQSVSGEKMAIALAREGGISFIFGSQSIESQAAMVHAVKNFKAGFVVSDSNVKPDQTFADVLAISQRTTHNTVAVTDDGTPHGVLLGLVTQRDYPIDLTQTETKVSDMMTPFSKLVTAHQDTKLSEANKIIWEKKLNALPIIDDDQHLRYIVFRKDYDRSQVCHNELVDSQKRYLVGAGINTRDFRERVPALVEAGADVLCIDSSDGFSEWQKITIGWIREKYGDKVKVGAGNIVDGEGFRYLADAGADFIKIGIGGGSICITREQKGIGRGQATAVIDVVAERNKYFEETGIYIPVCSDGGIVYDYHMTLALAMGADFIMLGRYFARFEESPTRKVTINGSVMKEYWGEGSSRARNWQRFDLGGKQKLSFEEGVDSYVPYAGKLKDNVEASLNKVKSTMCNCGALTIPQLQSKAKITLVSSVSIVEGGAHDVIVKDRINDYHPK,seq_fc500fa7bab7b53f,0.22,-0.6575773191777937,s^(-1),wildtype,SABIO,,3.0 +fold1_MD_idx000074,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,74,1.1.1.1,Coturnix coturnix japonica,nadh,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MLRIAKEALTFDDVLLVPAHSTVLPNTADLSTQLTKTIRLNIPMLSAAMATVTEARLAIALAQEGGIGFIHKNMSIERQAEEVRRVKKHESGVVTDPQTVLPTTTLREVKELTERNGFAGYPVVTEENELVGIITGRDVRFVTDLNQPVSVYMTPKERLVTVREGEAREVVLAKMHEKRVEKALVVDDEFHLIGMITVKDFQKAERKPNACKDEQGRLRVGAAVGAGAGNEERVDALVAAGVDVLLIDSSHGHSEGVLQRIRETRAKYPDLQIIGGNVATAAGARALAEAGCSAVKVGIGPGSICTTRIVTGVGVPQITAVADAVEALEGTGIPVIADGGIRFSGDIAKAIAAGASAVMVGSMLAGTEESPGEIELYQGRSYKSYRGMGSLGAMSKGSSDRYFQSDNAADKLVPEGIEGRVAYKGRLKEIIHQQMGGLRSCMGLTGCGTIDELRTKAEFVRISGAGIQESHVHDVTITKESPNYRLGS,seq_ceed38078412d9c6,1.2,0.0791812460476248,s^(-1),wildtype,SABIO,,4.0 +fold1_WT_idx000076,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,76,1.1.1.1,Mesocricetus auratus,ethanol,CCO,MSTAGKVIKCKAAVLWEEKKPFSIEEVEVAPPKAHEVRIKMVATGICRSDDHVVSGTLVTPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFTPQCGKCRVCKHPEGNFCLKNDLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVTALSCCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGAIFGGFKSKDSVPKLVADFMAKKFALDPLITHVLPFEKINEGFDLLRSGESIRTILTF,seq_a6cdecc7fae77393,7.8,0.8920946026904804,s^(-1),wildtype,SABIO,,4.0 +fold1_MD_idx000077,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,77,1.1.1.1,Mesocricetus auratus,ethanol,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MLRIAKEALTFDDVLLVPAHSTVLPNTADLSTQLTKTIRLNIPMLSAAMDTVTEARLAIALAQEGGIGFIHKNMSIERQAEEVRRVKKHESGVVTDPQTVLPTTTLREVKELTERNGFAGYPVVTEENELVGIITGRDVRFVTDLNQPVSVYMTPKERLVTVREGEAREVVLAKMHEKRVEKALVVDDEFHLIGMITVKDFQKAERKPNACKDEQGRLRVGAAVGAGAGNEERVDALVAAGVDVLLIDSSHGHSEGVLQRIRETRAKYPDLQIIGGNVATAAGARALAEAGCSAVKVGIGPGSICTTRIVTGVGVPQITAVADAVEALEGTGIPVIADGGIRFSGDIAKAIAAGASAVMVGSMLAGTEASPGEIELYQGRSYKSYRGMGSLGAMSKGSSDRYFQSDNAADKLVPEGIEGRVAYKGRLKEIIHQQMGGLRSCMGLTGCGTIDELRTKAEFVRISGAGIQESHVHDVTITKESPNYRLGS,seq_a0f9e0ff11d11a5d,7.1,0.8512583487190752,s^(-1),wildtype,SABIO,,4.0 +fold1_MD_idx000081,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,81,1.1.1.1,Mesocricetus auratus,ethanol,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MLRIAKEALTFDDVLLVPAHSTVLPNTADLSTQLTKTIRLNIPMLSAAMDTVTEARLAIALAQEGGIGFIHKNMSIERQAEEVRRVKKHESGVVTDPQTVLPTTTLREVKELTERNGFAGYPVVTEENELVGIITGRDVRFVTDLNQPVSVYMTPKERLVTVREGEAREVVLAKMHEKRVEKALVVDDEFHLIGMITVKAFQKAERKPNACKDEQGRLRVGAAVGAGAGNEERVDALVAAGVDVLLIDSSHGHSEGVLQRIRETRAKYPDLQIIGGNVATAAGARALAEAGCSAVKVGIGPGSICTTRIVTGVGVPQITAVADAVEALEGTGIPVIADGGIRFSGDIAKAIAAGASAVMVGSMLAGTEESPGEIELYQGRSYKSYRGMGSLGAMSKGSSDRYFQSDNAADKLVPEGIEGRVAYKGRLKEIIHQQMGGLRSCMGLTGCGTIDELRTKAEFVRISGAGIQESHVHDVTITKESPNYRLGS,seq_824c59abce7cd0ad,14.0,1.146128035678238,s^(-1),wildtype,SABIO,,5.0 +fold1_WT_idx000081,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,81,1.1.1.1,Mesocricetus auratus,ethanol,CCCCCCO,MSTAGKVIKCKAAVLWEEKKPFSIEEVEVAPPKAHEVRIKMVATGICRSDDHVVSGTLVTPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFTPQCGKCRVCKHPEGNFCLKNDLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVTALSCCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGAIFGGFKSKDSVPKLVADFMAKKFALDPLITHVLPFEKINEGFDLLRSGESIRTILTF,seq_a6cdecc7fae77393,4.65,0.667452952889954,s^(-1),wildtype,SABIO,,4.0 +fold1_WT_idx000090,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,90,1.1.1.1,Mesocricetus auratus,nad+,OC1CCCCC1,MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAVGICGTDDHVVSGTMVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLAIPQCGKCRICKNPESNYCLKNDVSNPQGTLQDGTSRFTCRRKPIHHFLGISTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAIMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSMNPMLLLTGRTWKGAILGGFKSKECVPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTILMF,seq_7d59d34e1e507c90,1.966667,0.2937308305317097,s^(-1),wildtype,SABIO,,4.0 +fold1_MD_idx000099,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,99,1.1.1.1,Mesocricetus auratus,(r)-2-butanol,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MDLSAASHRIPLSDGNSIPIIGLGTYSEPKSTPKGACATSVKVAIDTGYRHIDGAYIYQNEHEVGEAIREKIAEGKVRREDIFYCGKLWATNHVPEMVRPTLERTLRVLQLDYVDLYIIHVPMAFKPGDEIYPRDENGKWLYHKSNLCATWEAMEACKDAGLVKSLGVSNFNRRQLELILNKPGLKHKPVSNQVECHPYFTQPKLLKFCQQHDIVITAYSPLGTSRNPIWVNVSSPPLLKDALLNSLGKRYNKTAAQIVLRFNIQRGVVVIPKSFNLERIKENFQIFDFSLTEEEMKDIEALNKNVRFVELLMWRDHPEYPFHDEY,seq_239be2999c1039e6,0.047,-1.3279021420642825,s^(-1),wildtype,SABIO,,2.0 +fold1_WT_idx000102,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,102,1.1.1.1,Mus musculus,1-hexanol,C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12,MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAAGICRSDEHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRICKNPESNYCLKNDLGNPRGTLQDGTRRFTCSGKPIHHFVGVSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSINPMLLLTGRTWKGAIFGGFKSKESVPKLVADFMAKKFSLDALITNILPFEKINEGFDLLRSGKSIRTVLTF,seq_703fd8a9f0cc228b,0.13,-0.8860566476931633,s^(-1),wildtype,SABIO,,3.0 +fold1_MD_idx000107,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,107,1.1.1.1,Homo sapiens,nad+,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MDSISLRVALNDGNFIPVLGFGTTVPEKVAKDEVIKATKIAIDNGFRHFDSAYLYEVEEEVGQAIRSKIEDGTVKREDIFYTSKLWSTFHRPELVRTCLEKTLKSTQLDYVDLYIIHFPMALQPGDIFFPRDEHGKLLFETVDICDTWEAMEKCKDAGLAKSIGVSNFNCRQLERILNKPGLKYKPVCNQVECHLYLNQSKMLDYCKSKDIILVSYCTLGSSRDKTWVDQKSPVLLDDPVLCAIAKKYKQTPALVALRYQLQRGVVPLIRSFNAKRIKELTQVFEFQLASEDMKALDGLNRNFRYNNAKAFDDHPNHPFTDE,seq_a08b37f426678534,0.08116667,-1.0906222713335074,s^(-1),wildtype,SABIO,,2.0 +fold1_WT_idx000111,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,111,1.1.1.1,Homo sapiens,nad+,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MDLTNKNVIFVAALGGIGLDTSRELVKRNLKNFVILDRVENPTALAELKAINPKVNITFHTYDVTVPVAESKKLLKKIFDQLKTVDILINGAGILDDHQIERTIAINFTGLVNTTTAILDFWDKRKGGPGGIIANICSVTGFNAIHQVPVYSASKAAVVSFTNSLAKLAPITGVTAYSINPGITRTPLVHTFNSWLDVEPRVAELLLSHPTQTSEQCGQNFVKAIEANKNGAIWKLDLGTLEAIEWTKHWDSHI,seq_1ea15d270fb7d9a7,8.2,0.9138138523837168,s^(-1),wildtype,SABIO,,4.0 +fold1_MD_idx000119,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,119,1.1.1.1,Homo sapiens,nad+,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MDSISLRVALNDGNFIPVLGFGTTVPEKVAKDEVIKATKIAIDNGFRHFDSAYLYEVEEEVGQAIRSKIEDGTVKREDIFYTSKLWSTFHRPELVRTCLEKTLKSTQLDYVDLYIIHFPMALQPGDIFFPRDEHGKLLFETVDICDTWEAMEKCKDAGLAKSIGVSNFNCRQLERILNKPGLKYKPVCNQVECHLYLNQSKMLDYCKSKDIILVSYATLGSSRDKTWVDQKSPVLLDDPVLCAIAKKYKQTPALVALRYQLQRGVVPLIRSFNAKRIKELTQVFEFQLASEDMKALDGLNRNFRYNNAKYFDDHPNHPFTDE,seq_d25c4854cd21247c,0.43,-0.3665315444204134,s^(-1),wildtype,SABIO,,3.0 +fold1_MD_idx000120,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,120,1.1.1.1,Homo sapiens,nad+,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MDSISLRVALNDGNFIPVLGFGTTVPEKVAKDEVIKATKIAIDNGFRHFDSAYLYEVEEEVGQAIRSKIEDGTVKREDIFYTSKLWSTFHRPELVRTCLEKTLKSTQLDYVDLYIIHFPMALQPGDIFFPRDEHGKLLFETVDICDTWEAMEKCKDAGLAKSIGVSNFNCRQLERILNKPGLKYKPVCNQVECHLYLNQSKMLDYCKSKDIILVSYCTLGSSRDKTWVDQKSPVLLDDPVLAAIAKKYKQTPALVALRYQLQRGVVPLIRSFNAKRIKELTQVFEFQLASEDMKALDGLNRNFRYNNAKYFDDHPNHPFTDE,seq_8c81e058b5ffafdd,1.59,0.2013971243204514,s^(-1),wildtype,SABIO,,4.0 +fold1_MD_idx000127,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,127,1.1.1.1,Homo sapiens,nad+,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MAGRWNLEGCTALVTGGSRGIGYGIVEELASLGASVYTCSRNQKELNDCLTQWRSKGFKVEASVCDLSSRSERQELMNTVANHFHGKLNILVNNAGIVIHKEAKDYTVEDYSLIMSINFEAAYHLSVLAHPFLKASERGNVVFISSVSGALAVPYEAVYGATKGAMDQLTRCLAFEWAKDNIRVNGVGPGVIATSLVEMTIQDPEQKENLNKLIDRCALRRMGEPKELAAMVAFLCFPAASYVTGQIIYVDGGLMANCGF,seq_fe6dbf098df2bafa,6.84,0.8350561017201162,s^(-1),wildtype,SABIO,,4.0 +fold1_MD_idx000131,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,131,1.1.1.1,Homo sapiens,nad+,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MAGRWNLEGCTALVTGGSRGIGYGIVEELASLGASVYTCSRNQKELNDCLTQWRSKGFKVEASVCDLSSRSERQELMNTVANHFHGKLNILVNNAGIVIYKEAKDYTVEDYSLIMSINFEAAYHLSVLAHPFLKASERGNVVFISSVAGALAVPYVAVYGATKGAMDQLTRCLAFEWAKDNIRVNGVGPGVIATSLVEMTIQDPEQKENLNKLIDRCALRRMGEPKELAAMVAFLCFPAASYVTGQIIYVDGGLMANCGF,seq_f90e4c1d17089b81,2.52,0.4014005407815441,s^(-1),wildtype,SABIO,,4.0 +fold1_MD_idx000142,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,142,1.1.1.1,Homo sapiens,nad+,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,AASSTNARLTNPPRLLSKPRLSPTSVANLRFPAADFSTRFFADSSSPRLRSVPFPVVFSDQRRRRSMEPSNVYVASNSTEMEIGSHDIVKNPSLICAPVMADSIDKMVIETSKAHELGADLVEIRLDWLKDFNPLEDLKTIIKKSPLPTLFTYRPKWEGGQYEGDENERRDVLRLAMELGADYIDVELQVASEFIKSIDGKKPGKFKVIVSSHNYQNTPSVEDLDGLVARIQQTGADIVKIATTAVDIADVARMFHITSKAQVPTIGLVMGERGLMSRILCSKFGGYLTFGTLDSSKVSAPGQPTIKDLLDLYNFRRIGPDTKVYGIIGKPVSHSKSPIVHNQAFKSVDFNGVYVHLLVDNLVSFLQAYSSSDFAGFSCTIPHKEAALQCCDEVDPLAKSIGAVNTILRRKSDGKLLGYNTDCIGSISAIEDGLRSSGDPSSVPSSSSPLASKTVVVIGAGGAGKALAYGAKEKGAKVVIANRTYERALELAEAIGGKALSLTDLDNYHPEDGMVLANTTSMGMQPNVEETPISKDALKHYALVFDAVATPRITRLLREAEESGAITVSGSEMFVRQAYEQFEIFTGLPAPKELYWQIMSKY,seq_ad00cfb11102b722,1.86,0.2695129442179163,s^(-1),wildtype,SABIO,,4.0 +fold1_WT_idx000145,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,145,1.1.1.1,Homo sapiens,nad+,CCCCCCO,MANEVIKCKAAVAWEAGKPLSIEEIEVAPPKAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKTILHYMGTSTFSEYTVVADISVAKIDPLAPLDKVCLLGCGISTGYGAAVNTAKLEPGSVCAVFGLGGVGLAVIMGCKVAGASRIIGVDINKDKFARAKEFGATECINPQDFSKPIQEVLIEMTDGGVDYSFECIGNVKVMRAALEACHKGWGVSVVVGVAASGEEIATRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTHNLSFDEINKAFELMHSGKSIRTVVKI,seq_d564911abb9c94b6,0.5166667,-0.286789528530373,s^(-1),wildtype,SABIO,,3.0 +fold1_MD_idx000145,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,145,1.1.1.1,Homo sapiens,nad+,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MKQLTILGSTGSIGCSTLDVVRHNPEHFRVVALVAGKNVTRMVEQCLEFSPRYAVMDDEASAKLLKTMLQQQGSRTEVLSGQQAACDMAALEDVDQVMAAIVGAAGLLPTLAAIRAGKTILLANKESLVTCGRLFMDAVKQSKAQLLPVDSEHNAIFQSLPQPIQHNLGYADLEQNGVVSILLTGSGGPFRETPLRDLATMTPDQACRQPNWSMGRKISVDSATMMNKGLEYIEARWLFNASASQMEVLIHPQSVIHSMVRYQDGSVLAQLGEPDMRTPIAHTMAWPNRVNSGVKPLDFCKLSALTFAAPDYDRYPCLKLAMEAFEQGQAATTALNAANEITVAAFLAQQIRFTDIAALNLSVLEKMDMREPQCVDDVLSVDANAREVARKEVMRLAS,seq_122f11b6c69f8c75,14.33333,1.1563470998611955,s^(-1),wildtype,SABIO,,5.0 +fold1_MD_idx000149,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,149,1.1.1.1,Homo sapiens,nad+,O=C([O-])C(=O)CO,MKIIAYAVRDDERPFFDTWMKENPDVEVKLVPELLTEDNVDLAKGFDGADVYQQKDYTAEVLNKLADEGVKNISLRNVGVDNLDVPTVKARGLNISNVPAYSPNAIAELSVTQLMQLLRQTPLFNKKLAKQDFRWAPDIAKELNTMTVGVIGTGRIGRAAIDIFKGFGAKVIGYDVYRNAELEKEGMYVDTLDELYAQADVITLHVPALKDNYHMLNADAFSKMKDGAYILNFAKGTLIDSEDLIKALDSGKVAGAALDTYEYETKIFNKDLEGQTIDDKVFMNLFNRDNVLITPHTAFYTETAVHNMVHVSMNSNKQFIETGKADTQVKFD,seq_76d8a203902f6b73,10.0,1.0,s^(-1),wildtype,SABIO,,4.0 +fold1_MD_idx000156,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,156,1.1.1.1,Homo sapiens,nad+,O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1,MDVTAKYELIGLMAYPIRHSLSPEMQNKALEKAGLPFTYMAFEVDNDSFPGAIEGLKALKMRGTGVAMPNKQLACEYVDELTPAAKLVGAINTIVNDDGYLRGYNTDGTGHIRAIKESGFDIKGKTMVLLGAGGASTAIGAQGAIEGLKEIKLFNRRDEFFDKALAFAQRVNENTDCVVTVTDLADQQAFAEALASADILTNGTKVGMKPLENESLVNDISLLHPGLLVTECVYNPHMTKLLQQAQQAGCKTIDGYGMLLWQGAEQFTLWTGKDFPLEYVKQVMGFGA,seq_de223695bc42246f,148000.0,5.1702617153949575,s^(-1),wildtype,SABIO,,7.0 +fold1_MD_idx000159,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,159,1.1.1.1,Homo sapiens,nad+,O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1,MDVTAKYELIGLMAYPIRHSLSPEMQNKALEKAGLPFTYMAFEVDNDSFPGAIEGLKALKMRGTGVSMPNKQLACEYVDELTPAAKLVGAINTIVNDDGYLRGYNTDGTGHIRAIKESGFDIKGKTMVLLGAGGASTAIGAQGAIEGLKEIKLFNRRDEFFDKALAFAQRVNENTDCVVTVTDLADQQAFAEALASADILTNGTKVGMKPLENESLVNDISLLHPGLLVTECVYNPHMTKLLQQAQQAGCKTIDGYGMLLWAGAEQFTLWTGKDFPLEYVKQVMGFGA,seq_dc2ba9c6964801cc,34000.0,4.531478917042255,s^(-1),wildtype,SABIO,,7.0 +fold1_WT_idx000160,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,160,1.1.1.1,Homo sapiens,nad+,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MLYANPNTESSPVGFRKKYDNFI,seq_0dc3eafd5449ed76,0.1383333,-0.8590732626568551,s^(-1),wildtype,SABIO,,3.0 +fold1_WT_idx000161,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,161,1.1.1.1,Homo sapiens,nad+,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MSIPETQKGVIFYESHGKLEYKDIPVPKPKANELLINVKYSGVCHTDLHAWHGDWPLPVKLPLVGGHEGAGVVVGMGENVKGWKIGDYAGIKWLNGSCMACEYCELGNESNCPHADLSGYTHDGSFQQYATADAVQAAHIPQGTDLAQVAPILCAGITVYKALKSANLMAGHWVAISGAAGGLGSLAVQYAKAMGYRVLGIDGGEGKEELFRSIGGEVFIDFTKEKDIVGAVLKATDGGAHGVINVSVSEAAIEASTRYVRANGTTVLVGMPAGAKCCSDVFNQVVKSISIVGSYVGNRADTREALDFFARGLVKSPIKVVGLSTLPEIYEKMEKGQIVGRYVVDTSK,seq_b9dd1320f0f007db,176.0,2.24551266781415,s^(-1),wildtype,SABIO,,6.0 +fold1_WT_idx000171,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,171,1.1.1.1,Homo sapiens,nad+,CCC(=O)C(C)=O,MELFLAGRRVLVTGAGKGIGRGTVQALHATGARVVAVSRTQADLDSLVRECPGIEPVCVDLGDWEATERALGSVGPVDLLVNNAAVALLQPFLEVTKEAFDRSFEVNLRAVIQVSQIVARGLIARGVPGAIVNVSSQCSQRAVTNHSVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTSMGQATWSDPHKAKTMLNRIPLGKFAEVEHVVNAILFLLSDRSGMTTGSTLPVEGGFWAC,seq_09a3ef8dc8ddb065,2.5,0.3979400086720376,s^(-1),wildtype,SABIO,,4.0 +fold1_WT_idx000173,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,173,1.1.1.1,Homo sapiens,nad+,CCCC(=O)C(C)=O,MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAHVVAVSRTQADLDSLVSECPGVETVCVDLADWEATEQALSSVGPVDLLVNNAAVALLQPFLEVTKEAFDMSFNVNLRAVIQVSQIVARGMIARGAPGAIVNVSSQASQRALANHSVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTSMGRTNWSDPHKAKVMLDRIPLGKFAEVENVVDAILFLLSHRSNMTTGSTLPVDGGFLVT,seq_effc248fbabec511,22.0,1.3424226808222062,s^(-1),wildtype,SABIO,,5.0 +fold1_MD_idx000179,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,179,1.1.1.1,Homo sapiens,nad+,O=C([O-])C[C@H](O)C(=O)[O-],MLSRLRVVSTTCTLACRHLHIKEKGKPLMLNPRTNKGMAFTLQERQMLGLQGLLPPKIETQDIQALRFHRNLKKMTSPLEKYIYIMGIQERNEKLFYRILQDDIESLMPIVYTPTVGLACSQYGHIFRRPKGLFISISDRGHVRSIVDNWPENHVKAVVVTDGERILGLGDLGVYGMGIPVGKLCLYTACAGIRPDRCLPVCIDVGTDNIALLKDPFYMGLYQKRDRTQQYDDLIDEFMKAITDRYGRNTLIQFEDFGAHNAFRFLRKYREKYCTFNDDIQGTAAVALAGLLAAQKVISKPISEHKILFLGAGEAALGIANLIVMSMVENGLSEQEAQKKIWMFDKYGLLVKGRKAKIDSYQEPFTHSAPESIPDTFEDAVNILKPSTIIGVAGAGRLFTPDVIRAMASINERPVIFALSNPTAQAECTAEEAYTLTEGRCLFASGSPFGPVKLTDGRVFTPGQGNNVYIFPGVALAVILCNTRHISDSVFLEAAKALTSQLTDEELAQGRLYPPLANIQEVSINIAIKVTEYLYANKMAFRYPEPEDKAKYVKERTWRSEYDSLLPDVYEWPESASSPPVITE,seq_8222507c344135ee,157.1,2.196176185039973,s^(-1),wildtype,SABIO,,6.0 +fold1_MD_idx000192,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,192,1.1.1.1,Homo sapiens,nad+,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MLSRLRVVSTTCTLACRHLHIKEKGKPLMLNPRTNKGMAFTLQERQMLGLQGLLPPKIETQDIQALRFHRNLKKMTSPLEKYIYIMGIQERNEKLFYRILQDDIESLMPIVYTPTVGLACSQYGHIFRRPKGLFISISDRGHVRSIVDNWPENHVKAVVVTDGERILGLGDLGVYGMGIPVGKLCLYTACAGIRPDRCLPVCIDVGTDNIALLKDPFYMGLYQKRDRTQQYDDLIDEFMKAITDRYGRNTLIQFEDFGNHNAFRFLRKYREKYCTFNDDIQGTAAVALAGLLAAQKVISKPISEHKILFLGAGEAALGIANLIVMSMVENGLSEQEAQKKIWMFDKYGLLVKGRKAKIDSYQEPFTHSAPESIPDTFEDAVNILKPSTIIGVAGAGRLFTPDVIRAMASINERPVIFALSNPTAQAECTAEEAYTLTEGRCLFASGSPFGPVKLTDGRVFTPGQGNNVYIFPGVALAVILCNTRHISDSVFLEAAKALTSQLTDEELAQGRLYPPLANIQEVSINIAIKVTEYLYANKMAFAYPEPEDKAKYVKERTWRSEYDSLLPDVYEWPESASSPPVITE,seq_e88d3d1161169a74,52.0,1.7160033436347992,s^(-1),wildtype,SABIO,,5.0 +fold1_WT_idx000202,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,202,1.1.1.1,Homo sapiens,nad+,O=C(CO)CO,MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT,seq_6365954640599005,3.8,0.5797835966168101,s^(-1),wildtype,SABIO,,4.0 +fold1_MD_idx000215,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,215,1.1.1.1,Mus musculus,all-trans-retinal,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MLSTRTAAVAASASPASPWKLGGRSEGGASCDGCRTYRNTLRRRAAPAKVRALPPRRVDAVAMVSNAETETEKEQEEAAAASEELPVMPWATSVASGYTLLRDPHHNKGLAFTEEERDGHYLRGLLPPAVLSQELQIKKFMNTLRQYQTPLQRYIAMMNLQETDERLFYKLLIDNVVELLPFVYTPTVGEACQKYGSIFGRPQGLYVSLKDKGKVLEVLRNWPHRNIQVICVTDGELILGLGDLGCQGMGIPVGKLALYTALGGVDPSVCLPITIDVGTNNEFLLNDEFYIGLRQKRATGEEYDELIEEFMSAVKQFYGEKVLIQFEDFANHNAFDLLEKYSKSHLVFNDDIQGTASVVLAGLLAALKMVGGTLAEQTYLFLGAGEAGTGIAELIALEISKQTNAPIEECRKKVWLVDSKGLIVDSRKGSLQPFKKPWAHEHEPLKTLYDAVQSIKPTVLIGTSGVGRTFTKEIIEAMSSFNERPIIFSLSNPTSHSECTAEQAYTWSQGRSIFASGSPFAPVEYEGKTFVPGQSNNAYIFPGLGLGLVISGAVRVHEDMLLAASKALADQATQDNFEKGSIFPPFTSIRKISAHIAAAVAGKAYELGLATRLPPPSDLVKYAENCMYTPVYRNYR,seq_fad66fae62cadc49,0.38,-0.4202164033831898,s^(-1),wildtype,SABIO,,3.0 +fold1_WT_idx000219,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,219,1.1.1.1,Homo sapiens,9-cis-retinal,O=C[C@@H](O)[C@H](O)CO,MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT,seq_6365954640599005,32.0,1.505149978319906,s^(-1),wildtype,SABIO,,5.0 +fold1_WT_idx000229,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,229,1.1.1.1,Homo sapiens,nadh,O=C(CO)[C@H](O)[C@H](O)CO,MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT,seq_6365954640599005,7.8,0.8920946026904804,s^(-1),wildtype,SABIO,,4.0 +fold1_MD_idx000231,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,231,1.1.1.1,Homo sapiens,nadh,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPDIAGQDKANPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTKDFESLMDGAKLLKCSEFGDAIIENM,seq_f3b15b11d66aaa0a,6.0,0.7781512503836436,s^(-1),wildtype,SABIO,,4.0 +fold1_MD_idx000234,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,234,1.1.1.1,Sulfolobus solfataricus,ethanol,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPDIAGQDKANPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTGDFEGLMDGAKLLKCSEFGDAIIENM,seq_ed43dc833fd00fd3,0.284,-0.5466816599529624,s^(-1),wildtype,SABIO,,3.0 +fold1_MD_idx000235,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,235,1.1.1.1,Sulfolobus solfataricus,nad+,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MAKIKVEGTVVELDGDEMTRVIWKDIKDRLILPYLDVNLDYYDLGIEHRDETDDQVTIDAAHAIQKHHVGVKCATITPDEARVKEFGLKKMWKSPNGTIRNILGGTIFREPIVMSNVPRLVPGWTKPIVVARHAFGDQYKATDFKVPGAGQLTVTFTPDDGSEPIQHVVYNYGEDGGVAQVQYNVNDSIRGFARACFNYGLMRHYPVYLSTKNTILKAYDGQFKDIFAEVFETEYKDRYAEAGLTYEHRLIDDMVASSLKWHGGYIWACKNYDGDVQSDSVAQGFGSLGLMTSVLMTPDGQTVEAEAAHGTVTDHYRRWQKGEKTSTNPIASIFAWTGGLKHRADLDGTPEVRHFAKTLEKVIVDTVEGGQMTKDLAMLIGPDEPWLDTDGFMNALDENLAKALAE,seq_4c181fed363fe0e5,0.88,-0.0555173278498313,s^(-1),wildtype,SABIO,,3.0 +fold1_WT_idx000237,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,237,1.1.1.1,Homo sapiens,ethanol,O=C(CO)[C@H](O)[C@@H](O)CO,MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAQVVAVSRTREDLDSLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVATLQPFLEVTKEACDTSFNVNFRAVVQVSQIVARGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTPMGRANWSDPHKAKVMLDRIPLGKFAEVENVVDTILFLLSNRSSMTTGSALPVDGGFLAT,seq_58e775d6beada24f,39.0,1.591064607026499,s^(-1),wildtype,SABIO,,5.0 +fold1_MD_idx000237,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,237,1.1.1.1,Homo sapiens,ethanol,O=C(O)CC(C(=O)O)C(O)C(=O)O,MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHMGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM,seq_5401ee499b00d3a3,119.425,2.0770952499553914,s^(-1),wildtype,SABIO,,6.0 +fold1_MD_idx000240,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,240,1.1.1.1,Homo sapiens,ethanol,O=C(O)CC[C@@H](O)C(=O)O,MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIFAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM,seq_53994fd00eeceaa0,0.00067,-3.1739251972991736,s^(-1),wildtype,SABIO,,1.0 +fold1_WT_idx000242,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,242,1.1.1.1,Homo sapiens,ethanol,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT,seq_6365954640599005,19.0,1.2787536009528289,s^(-1),wildtype,SABIO,,5.0 +fold1_WT_idx000244,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,244,1.1.1.1,Homo sapiens,ethanol,OC[C@@H](O)C(O)[C@@H](O)CO,MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVALLQPFLEVTKEACDTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT,seq_2c0bb0df4a8502ca,17.0,1.230448921378274,s^(-1),wildtype,SABIO,,5.0 +fold1_MD_idx000246,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,246,1.1.1.1,Homo sapiens,ethanol,O=C(O)CCC(=O)C(=O)O,MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFCENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM,seq_86436b762f48776d,1.0,0.0,s^(-1),wildtype,SABIO,,3.0 +fold1_MD_idx000250,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,250,1.1.1.1,Homo sapiens,ethanol,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGRQAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL,seq_7a7e9cf353d6da98,45.0,1.6532125137753435,s^(-1),wildtype,SABIO,,5.0 +fold1_MD_idx000257,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,257,1.1.1.1,Homo sapiens,ethanol,O=C(O)CCC(=O)C(=O)O,MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIQNILGGTVFREAIICKNIPRLVSGWVKPIIIGRHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL,seq_209d86de19e3d71e,0.34,-0.4685210829577448,s^(-1),wildtype,SABIO,,3.0 +fold1_MD_idx000260,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,260,1.1.1.1,Homo sapiens,ethanol,O=C(O)CCC(=O)C(=O)O,MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGGHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL,seq_b22697578753dec2,1.59,0.2013971243204514,s^(-1),wildtype,SABIO,,4.0 +fold1_WT_idx000266,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,266,1.1.1.1,Homo sapiens,ethanol,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MWLYLAVFVGLYYLLHWYRERQVLSHLRDKYVFITGCDSGFGKLLARQLDARGLRVLAACLTEKGAEQLRGQTSDRLETVTLDVTKTESVAAAAQWVKECVRDKGLWGLVNNAGISLPTAPNELLTKQDFVTILDVNLLGVIDVTLSLLPLVRRARGRVVNVSSVMGRVSLFGGGYCISKYGVEAFSDSLRRELSYFGVKVAMIEPGYFKTAVTSKERFLKSFLEIWDRSSPEVKEAYGEKFVADYKKSAEQMEQKCTQDLSLVTNCMEHALIACHPRTRYSAGWDAKLLYLPMSYMPTFLVDAIMYWVSPSPAKAL,seq_91b6708f1d46e28c,0.02,-1.6989700043360187,s^(-1),wildtype,SABIO,,2.0 +fold1_WT_idx000272,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,272,1.1.1.1,Homo sapiens,ethanol,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEATKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAVEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY,seq_66391f85e632a78f,0.2333333,-0.6320232767474789,s^(-1),wildtype,SABIO,,3.0 +fold1_WT_idx000277,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,277,1.1.1.1,Homo sapiens,1-octanol,OCC1(O)OC[C@@H](O)[C@@H](O)[C@H]1O,MSPSAVDDAPKATGAAISVKPNIGVFTNPKHDLWISEAEPSADAVKSGADLKPGEVTIAVRSTGICGSDVHFWHAGCIGPMIVEGDHILGHESAGEVIAVHPTVSSLQIGDRVAIEPNIICNACEPCLTGRYNGCEKVEFLSTPPVPGLLRRYVNHPAVWCHKIGNMSWENGALLEPLSVALAGMQRAKVQLGDPVLVCGAGPIGLVSMLCAAAAGACPLVITDISESRLAFAKEICPRVTTHRIEIGKSAEETAKSIVSSFGGVEPAVTLECTGVESSIAAAIWASKFGGKVFVIGVGKNEISIPFMRASVREVDIQLQYRYSNTWPRAIRLIESGVIDLSKFVTHRFPLEDAVKAFETSADPKSGAIKVMIQSLD,seq_fa688afcf09e58e4,0.0164,-1.785156151952302,s^(-1),wildtype,SABIO,,2.0 +fold1_WT_idx000280,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,280,1.1.1.1,Homo sapiens,1-octanol,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MNILLFGKTGQVGWELQRSLAPVGNLIALDVHSKEFCGDFSNPKGVAETVRKLRPDVIVNAAAHTAVDKAESEPELAQLLNATSVEAIAKAANETGAWVVHYSTDYVFPGTGDIPWQETDATSPLNVYGKTKLAGEKALQDNCPKHLIFRTSWVYAGKGNNFAKTMLRLAKERQTLSVINDQYGAPTGAELLADCTAHAIRVALNKPEVAGLYHLVAGGTTTWHDYAALVFDEARKAGITLALTELNAVPTSAYPTPASRPGNSRLNTEKFQRNFDLILPQWELGVKRMLTEMFTTTTI,seq_5a44bd00b077db95,53.0,1.7242758696007892,s^(-1),wildtype,SABIO,,5.0 +fold1_MD_idx000285,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,285,1.1.1.1,Homo sapiens,1-octanol,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRLLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM,seq_42f2405494cc6b4f,0.00067,-3.1739251972991736,s^(-1),wildtype,SABIO,,1.0 +fold1_MD_idx000290,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,290,1.1.1.1,Homo sapiens,1-octanol,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRNLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM,seq_c5971b7664e9d317,0.0092,-2.036212172654445,s^(-1),wildtype,SABIO,,1.0 +fold1_MD_idx000296,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,296,1.1.1.1,Homo sapiens,4-oxoretinal,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MQFNVAIMTKRTFGVIGLAVMGENLALNVESRGFPIAVFNRTPNKTEKFMAERAVGKDIKAAYTVEEFVQLLERPRKILVMVKAGGPVDAVINELKPLLEEGDMIIDGGNSLYEDTERRTKDLEATGLGFVGMGVSGGEEGALLGPSLMPGGTPAAYKELEPILTKIAAQVEDPDNPACVTFIGPGGAGHYVKMVHNGIEYGDMQLIAEAYDILKNGLGLSNEQLHEVFGQWNQTDELNSFLIEISTDIFAKKDPETGGHLIDYILDAAGQKGTGRWTVMSGLELGVPIPTIYAAVNARVMSSLKEERVAASGQLSGPSKTFSGDVEAWIPKVRDALYCSKMCSYAQGMALIAKASQEFGYDVNLPEIARIWKGGCIIRAGFLDKIKKAFKDNPQLPNLLLAPEFKQSILDRQGPWREVLMLANEMGIAVPAFSSSLDYFDSYRRAVLPQNLTQAQRDYFGAHTYERTDKPRGEFFHTEWLD,seq_a05fbc3fb04e57f9,4.48,0.651278013998144,s^(-1),wildtype,SABIO,,4.0 +fold1_MD_idx000307,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,307,1.1.1.1,Homo sapiens,indole-3-ethanol,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MKSHIGLIGLAVMGQNLALNIARKGYKVSVYDIIAQRTEEFVKNRVTNEEIEPHYDIESFVKSLERPRKIILMVKAGKPVDDTISQLLPHLEPGDLIIDGGNSHYMDTERRFKELSEKGILFLGMGVSGGEYGALHGPSLMPGGSREAYNLVEEILLEIAAKTEDGPCCTYVGERSAGHFVKMVHNGIEYAIMQAIAEVYHIMRDVLSLSSEEMSSIFEEWNRGELSSFLVEITYKILRKKDEETGKPMVDVILDKAEQKGTGKWTSQAALDLGIPTPSINLAVVERVISHFKDIRTRLSKLYNKRRSATQGSEEFLRDLRNSLFFAMFMAFSQGMWLIAEASKEFGYGVSLSEVLRIWKGGCIIRAKLIDTLRRYISNENAYLLENEEVMNLLKGKIDSLKNILKASIENEIPVPVLSSSYNYFMSLTEERLPANLIQAQRDFFGAHTFERVDREGVFHINWEEGEIG,seq_1fd20748ef3aae2f,32.2,1.507855871695831,s^(-1),wildtype,SABIO,,5.0 +fold1_WT_idx000319,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,319,1.1.1.1,Homo sapiens,nad+,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAHVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY,seq_d446e9e7dd34dcb0,0.02333333,-1.632023276747479,s^(-1),wildtype,SABIO,,2.0 +fold1_MD_idx000322,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,322,1.1.1.1,Homo sapiens,nad+,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKESIAEKDADWRKATENGFKVGTYEELIPQADLVINLTPDKVHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG,seq_51afe312fa5e9e51,0.2,-0.6989700043360187,s^(-1),wildtype,SABIO,,3.0 +fold1_MD_idx000329,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,329,1.1.1.1,Homo sapiens,nad+,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKEAIAEKQASWRKATENGFKVGTYEELIPQADLVINLTPDKQHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG,seq_dc340bdd159a067f,0.03666667,-1.4357285300801226,s^(-1),wildtype,SABIO,,2.0 +fold1_MD_idx000334,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,334,1.1.1.1,Homo sapiens,nad+,O=C(O)CCC(=O)C(=O)O,MAKVSLEKDKIKFLLVEGVHQKALESLRAAGYTNIEFHKGALDDEQLKESIRDAHFIGLRSRTHLTEDVINAAEKLVAIGCFCIGTNQVDLDAAAKRGIPVFNAPFSNTRSVAELVIGELLLLLRGVPEANAKAHRGVWNALAAGSFEARGKKLGIIGYGHIGTQLGILAESLGMYVYFYDIENKLPLGNATQVQHLSDLLNMSDVVSLHVPENPSTKNMMGAKEISLMKPGSLLINASRGTVVDIPALCDALASKHLAGAAIDVFPTEPATNSDPFTSPLCEFDNVLLTPHIGGSTQEAQENIGLEVAGKLIKYSDNGSTLSAVNFPEVSLPLHGGRRLMHIHENRPGVLTALNKIFAEQGVNIAAQYLQTSAQMGYVVIDIEADEDVAEKALQAMKAIPGTIRARLLY,seq_f01603d658581331,0.33,-0.4814860601221125,s^(-1),wildtype,SABIO,,3.0 +fold1_MD_idx000337,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,337,1.1.1.1,Homo sapiens,nad+,O=C(O)CCC(=O)C(=O)O,MAKVSLEKDKIKFLLVEGVHQKALESLRAAGYTNIEFHKGALDDEQLKESIRDAHFIGLRSRTHLTEDVINAAEKLVAIGCFCIGTNQVDLDAAAKRGIPVFNAPFSNTRSVAELVIGELLLLLRGVPEANAKAHRGVGNKLAAGSFEARGKKLGIIGYGHIGTQLGILAESLGMYVYFYDIENKLPLGNATQVQHLSDLLNMSDVVSLHVPENPSTKNMMGAKEISLMKPGSLLINASRGTVVDIPALCDALASKHLAGAAIDVFPTEPATNSDPFTSPLCEFDNVLLTPHIGGSTQEAQENIGLEVAGKLIKYSDNGSTLSAVNFPEVSLPLHGGRRLMHIHENRPGVLTALNKIFAEQGVNIAAQYLQTSAQMGYVVIDIEADEDVAEKALQAMKAIPGTIRARLLY,seq_4bf5533f81cf68e7,0.055,-1.259637310505756,s^(-1),wildtype,SABIO,,2.0 +fold1_WT_idx000341,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,341,1.1.1.1,Homo sapiens,nad+,OC1OC[C@H](O)[C@H](O)[C@H]1O,MALRWGIVSAGLISSDFTTVLRLLPRSEHQVVAVAARDLSRAKEFARKHDIPKAYGSYEELAKDPNVEVAYIGTQHPQHKATVLLCLAAGKAVLCEKPMGVNAAEVREMVAEARSRGLFLMEAIWTRFFPAVEALRSVLAQETLGDLRVVQANFGKSIANVPRSVDWAQAGGSLLDLGIYCLQFISMVYGGQKPEKISAVGRRYETGVDDTVSVLLQYPGGVQGSFTCSITSQLSNTVSVSGTKGMAQILDPCWCPTELVVKGEHKEFPLPSAPGEEFNYTNGMGMCYEAKHVRECLKKGLKESPMITLAESELLADILEEVRKAIGVTFPQDKC,seq_f0944df0e31d9d99,45.0,1.6532125137753435,s^(-1),wildtype,SABIO,,5.0 +fold1_WT_idx000343,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,343,1.1.1.1,Homo sapiens,nad+,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O,MALRWGIVSAGLISSDFTTVLRLLPRSEHQVVAVAARDLSRAKEFARKHDIPKAYGSYEELAKDPNVEVAYIGTQHPQHKATVLLCLAAGKAVLCEKPMGVNAAEVREMVAEARSRGLFLMEAIWTRFFPAVEALRSVLAQETLGDLRVVQANFGKSIANVPRSVDWAQAGGSLLDLGIYCLQFISMVYGGQKPEKISAVGRRYETGVDDTVSVLLQYPGGVQGSFTCSITSQLSNTVSVSGTKGMAQILDPCWCPTELVVKGEHKEFPLPSAPGEEFNYTNGMGMCYEAKHVRECLKKGLKESPMITLAESELLADILEEVRKAIGVTFPQDKC,seq_f0944df0e31d9d99,12.0,1.0791812460476249,s^(-1),wildtype,SABIO,,5.0 +fold1_MD_idx000343,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,343,1.1.1.1,Homo sapiens,nad+,COc1cc(C)ccc1O,MSKTQEFRPLTLPPKLSLSDFNEFIQDIIRIVGSENVEVISSKDQIVDGSYMKPTHTHDPHHVMDQDYFLASAIVAPRNVADVQSIVGLANKFSFPLWPISIGRNSGYGGAAPRVSGSVVLDMGKNMNRVLEVNVEGAYCVVEPGVTYHDLHNYLEANNLRDKLWLDVPDLGGGSVLGNAVERGVGYTPYGDHWMMHSGMEVVLANGELLRTGMGALPDPKRPETMGLKPEDQPWSKIAHLFPYGFGPYIDGLFSQSNMGIVTKIGIWLMPNPRGYQSYLITLPKDGDLKQAVDIIRPLRLGMALQNVPTIRHILLDAAVLGDKRSYSSRTEPLSDEELDKIAKQLNLGRWNFYGALYGPEPIRRVLWETIKDAFSAIPGVKFYFPEDTPENSVLRVRDKTMQGIPTYDELKWIDWLPNGAHLFFSPIAKVSGEDAMMQYAVTKKRCQEAGLDFIGTFTVGMREMHHIVCIVFNKKDLIQKRKVQWLMRTLIDDCAANGWGGYRTHLAFMDQIMETYNWNNSSFLRFNEVLKNAVDPNGIIAPGKSGVWPSQYSHVTWKL,seq_b0f1fb8792894b03,0.1,-1.0,s^(-1),wildtype,SABIO,,2.0 +fold1_WT_idx000346,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,346,1.1.1.1,Equus caballus,nad+,OC1OC[C@@H](O)[C@H](O)[C@H]1O,MASGNPYTLKWGIMATGGIAETFCKDLLCNPAIRGADDVRHEIVAVASSSSSKRAEEFLQRIDGAFDAKTYGSYPELVADPNVDIVYVATPHSHHFQNTMLALEAGKNVLCEKAFTVTAAQARKLVETAKAKKLFLMEAVWTRYFPLSIKIRELIAAGEIGTVFRTIADLSINANSEQGQALKFADSHRMVNPDLAGGATLDLGVYPLTWVFQTLYHLQPEEDKEAPTVVASSNKYTTGADENTAIICSFPRHNSIGIASTTMRADTDPEKDTIPAVRIQGSKGEIQVFFPTYRPLKYKVVKTNGEAQTVDCPIPGDPARKGSGHGMFWEADECARCLRDGKLESATLPWKESIVIMETMEEALRQGGVTYPELITTDVYDPKSPLNTGNQ,seq_bcf97a5afbe8176c,21.8,1.3384564936046048,s^(-1),wildtype,SABIO,,5.0 +fold1_MD_idx000354,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,354,1.1.1.1,Equus caballus,nad+,O=O,MSQNLFNVEDYRKLRQKRLPKMVYDYLEGGAEDEYGVKHNRDVFQQWRFKPKRLVDVSRRSLQAEVLGKRQSMPLLIGPTALNGALWPKGDLALARAATKAGIPFVLSTASNMSIEDLARQCDGDLWFQLYVIHREIAQGMVLKALHTGYTTLVLTTDVAVNGYRERDLHNRFKIPMSYSAKVVLDGCLHPRWSLDFVRHGMPQLANFVSSQTSSLEMQAALMSRQMDASFNWEALRWLRDLWPHKLLVKGLLSAEDADRCIAEGADGVILSNHGGRQLDCAISPMEVLAQSVAKTGKPVLIDSGFRRGSDIVKALALGAEAVLLGRATLYGLAARGETGVDEVLTLLKADIDRTLAQIGCPDITSLSPDYLQNEGVTNTAPVDHLIGKGTHA,seq_2f2e29fe057fb1cd,0.22,-0.6575773191777937,s^(-1),wildtype,SABIO,,3.0 +fold1_MD_idx000372,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,372,1.1.1.1,Homo sapiens,methanol,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDLMRPMDITDPHK,seq_dba0dff6a3548ce6,7.4,0.8692317197309762,s^(-1),wildtype,SABIO,,4.0 +fold1_WT_idx000373,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,373,1.1.1.1,Homo sapiens,methanol,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MPSNCRRFEGKVAIVTAATKGIGLAIAERLLDEGASVVIGSRNQKNVDEAIEYLKNKGLTKVAGIAGHIASTDDQKKLVDFTLQKFGKINILVNNHGINPAFGHILEVSDQVWDKLFEVNVKAGFQMTKLVHPHIAKEGGGAIIFNASYSAYKSPPGIAAYGVTKTTLVGLTRALAMGLAKDNIRVNGIAPGVIKTKMSQVLWDGGEDAEKELTDIQEIALGRLGVPDDCAGTVAYLASDDSSYITGEMIIIAGGVQARL,seq_327e2189b817251d,15.0,1.1760912590556811,s^(-1),wildtype,SABIO,,5.0 +fold1_MD_idx000375,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,375,1.1.1.1,Homo sapiens,methanol,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHALEHEDYDMMRPMDITDPHK,seq_c549cf8fe5d4bbbd,9.0,0.9542425094393248,s^(-1),wildtype,SABIO,,4.0 +fold1_WT_idx000384,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,384,1.1.1.1,Homo sapiens,methanol,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MGIMEAERKTTGWAARDPSGILSPYTYTLRETGPEDVNIRIICCGICHTDLHQTKNDLGMSNYPMVPGHEVVGEVVEVGSDVSKFTVGDIVGVGCLVGCCGGCSPCERDLEQYCPKKIWSYNDVYINGQPTQGGFAKATVVHQKFVVKIPEGMAVEQAAPLLCAGVTVYSPLSHFGLKQPGLRGGILGLGGVGHMGVKIAKAMGHHVTVISSSNKKREEALQDLGADDYVIGSDQAKMSELADSLDYVIDTVPVHHALEPYLSLLKLDGKLILMGVINNPLQFLTPLLMLGRKVITGSFIGSMKETEEMLEFCKEKGLSSIIEVVKMDYVNTAFERLEKNDVRYRFVVDVEGSNLDA,seq_dca89c34f335649e,12.19,1.086003705618382,s^(-1),wildtype,SABIO,,5.0 +fold1_MD_idx000385,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,385,1.1.1.1,Homo sapiens,glycol,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEESEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGEFIQVGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPEYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTGAPKVGTTEIWSIINPGRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEEGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDRHK,seq_4ab48291910e1be3,10.5,1.021189299069938,s^(-1),wildtype,SABIO,,5.0 +fold1_MD_idx000386,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,386,1.1.1.1,Homo sapiens,glycol,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEESEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGEFIQVGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPEYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTGAPKVGTTEIWSIINPGRGIHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEEGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDRHK,seq_0150990be78d7d5c,0.3,-0.5228787452803376,s^(-1),wildtype,SABIO,,3.0 +fold1_WT_idx000386,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,386,1.1.1.1,Homo sapiens,glycol,O=C/C=C/c1ccc(O)cc1,MVDQNKAFGWAANDESGVLSPFHFSRRENGENDVTVKILFCGVCHSDLHTIKNHWGFSRYPIIPGHEIVGIATKVGKNVTKFKEGDRVGVGVIIGSCQSCESCNQDLENYCPKVVFTYNSRSSDGTSRNQGGYSDVIVVDHRFVLSIPDGLPSDSGAPLLCAGITVYSPMKYYGMTKESGKRLGVNGLGGLGHIAVKIGKAFGLRVTVISRSSEKEREAIDRLGADSFLVTTDSQKMKEAVGTMDFIIDTVSAEHALLPLFSLLKVNGKLVALGLPEKPLDLPIFSLVLGRKMVGGSQIGGMKETQEMLEFCAKHKIVSDIELIKMSDINSAMDRLAKSDVRYRFVIDVANSLLPESSAEILTEQVDHGVSITSRF,seq_fef20af929c83d85,0.27,-0.5686362358410126,s^(-1),wildtype,SABIO,,3.0 +fold1_MD_idx000388,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,388,1.1.1.1,Homo sapiens,glycol,COc1ccccc1O,MNTDRRTLLKLTAGLLLSPLARGQASFPEPPVLKSREGLLEVRLKAAPTPVTVAGREARLWTYGGSFPGPTLRVRPGDTVRLELENLLPESTNLHWHGLPISPKVDDPFLEIPPRETWSYVFTVPQDLAGTFWYHPHLHGRVAPQLFAGLAGAIVVESPVDGIPELREAEEHLLVLKDLELASGRPAAHTPMDWINGKEGNLLLVNGASRPTLRASKATLRLRLLNASNARYYRLQLEGHPLYLIASDGGFLEEPYEVPELLLAPGERAEVLVRFQKEGAFRLLALPYDRGVHMMGGMEHMGHGGMAMGTSQRPQTLLTLVAPPRPKPLPLPKALAKLPALSPNQARVTRRITFTEDMMAGRFFINGKTFDHRRVDFRGRVGDLEVWELENQGDMDHPFHLHTHPFQVLSVNGKAFPYRALKDVVNLKAKEVVRLLVPLKDLPGKTVFHCHIVEHDDRGMMGVLEVG,seq_12c04e68f46140dd,0.78,-0.1079053973095195,s^(-1),wildtype,SABIO,,3.0 +fold1_MD_idx000390,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,390,1.1.1.1,Homo sapiens,glycol,COc1ccccc1O,MNTDRRTLLKLTAGLLLSPLARGQASFPEPPVLKSREGLLEVRLKAAPTPVTVAGREARLWTYGGSFPGPTLRVRPGDTVRLELENLLPESTNLHWHGLPISPKVEDPFLEIPPRETWSYVFTVPQDLAGTFWYHPHLHGRVAPQLFAGLAGAIVVESPVDGIPELREAEEHLLVLKDLELASGRPAAHTPMDWINGKEGNLLLVNGASRPTLRASKATLRLRLLNASNARYYRLQLEGHPLYLIASDGGFLEEPYEVPELLLAPGERAEVLVRFQKEGAFRLLALPYDRGVHMMGGMEHMGHGGMAMGTSQRPQTLLTLVAPPRPKPLPLPKALAKLPALSPNQARVTRRITFTEDMMAGRFFINGKTFDHRRVDFRGRVGDLEVWELENQGDMDHPFHLHTHPFQVLSVNGKAFPYRALKDVVNLKAKEVVRLLVPLKDLPGKTVFHCHIVEHEDRGMMGVLEVG,seq_c60f5e9cb5a33dca,2.2,0.3424226808222063,s^(-1),wildtype,SABIO,,4.0 +fold1_WT_idx000393,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,393,1.1.1.1,Homo sapiens,glycol,COc1cc(/C=C/C=O)ccc1O,MGKVLEKEAFGLAAKDESGILSPFSFSRRATGEKDVRFKVLFCGICHTDLSMAKNEWGLTTYPLVPGHEIVGVVTEVGAKVKKFNAGDKVGVGYMAGSCRSCDSCNDGDENYCPKMILTSGAKNFDDTMTHGGYSDHMVCAEDFIIRIPDNLPLDGAAPLLCAGVTVYSPMKYHGLDKPGMHIGVVGLGGLGHVAVKFAKAMGTKVTVISTSERKRDEAVTRLGADAFLVSRDPKQMKDAMGTMDGIIDTVSATHPLLPLLGLLKNKGKLVMVGAPAEPLELPVFPLIFGRKMVVGSMVGGIKETQEMVDLAGKHNITADIELISADYVNTAMERLAKADVKYRFVIDVANTMKPTP,seq_94dce09538162c14,0.99,-0.00436480540245,s^(-1),wildtype,SABIO,,3.0 +fold1_MD_idx000400,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,400,1.1.1.1,Homo sapiens,glycol,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MNLEKFVDELPIPEVAEPVKKNPRQTYYEIAMEEVFLKVHSDLPPTKLWTYNGGLPGPTIKANRNEKVKVKWMNKLPLKHFLPVDHTIHAGHHDEPEVKTVVHLHGGVTPASSDGYPEAWFSRDFEATGPFFEREVYEYPNHQQACTLWYHDHAMALTRLNVYAGLAGFYLISDAFEKSLELPKDEYDIPLMIMDRTFQEDGALFYPSRPNNTPEDSDLPDPSIVPFFCGETILVNGKVWPYLEVEPRKYRFRILNASNTRTYELHLDNDATILQIGSDGGFLPRPVHHQSFSIAPAERFDVIIDFSAYENQTIVLKNKAGCGQEVNPETDANIMQFKVTRPLKGRAAKTLRPIFKPLPPLRPSRADNERTLTLTGTQDKYGRPIWLLDNQFWNDPVTENPRLGSVEVWNIVNPTRLTHPIHLHLVQFRVIDRRPFDTDIYQSTGEIVYTGPNEAPPLHEQGYKDTIQAHAGEVIRIIARFVPYSGRYVWHCHILEHEDYDMMRPMDIIQ,seq_e95fa2e2ce9d47b6,65.07,1.813380806733856,s^(-1),wildtype,SABIO,,5.0 +fold1_MD_idx000407,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,407,1.1.1.1,Homo sapiens,16-hydroxyhexadecanoic acid,COc1ccccc1O,MNTDRRTLLKLTAGLLLSPLARGQASFPEPPVLKSREGLLEVRLKAAPTPVTVAGREARLWTYGGSFPGPTLRVRPGDTVRLELENLLPESTNLHWHGLPISPKVDDPFLEIPPRETWSYVFTVPQDLAGTFWYHPHLHGRVAPQLFAGLAGAIVVESPVDGIPELREAEEHLLVLKDLELASGRPAAHTPMDWINGKEGNLLLVNGASRPTLRASKATLRLRLLNASNARYYRLQLEGHPLYLIASDGGFLEEPYEVPELLLAPGERAEVLVRFQKEGAFRLLALPYDRGVHMMGGMEHMGHGGMAMGTSQRPQTLLTLVAPPRPKPLPLPKALAKLPALSPNQARVTRRITFTEDMMAGRFFINGKTFDHRRVDFRGRVGDLEVWELENQGDMDHPFHLHTHPFQVLSVNGKAFPYRALKDVVNLKAKEVVRLLVPLKDLPGKTVFHCHIVEHEDRGAMGVLEVG,seq_610f923ebe4de2e3,3.74,0.5728716022004802,s^(-1),wildtype,SABIO,,4.0 +fold1_WT_idx000415,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,415,1.1.1.1,Homo sapiens,16-hydroxyhexadecanoic acid,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MNNFNLHTPTRILFGKGAIAGLREQIPHDARVLITYGGGSVKKTGVLDQVLDALKGMDVLEFGGIEPNPAYETLMNAVKLVREQKVTFLLAVGGGSVLDGTKFIAAAANYPENIDPWHILQTGGKEIKSAIPMGCVLTLPATGSESNAGAVISRKTTGDKQAFHSAHVQPVFAVLDPVYTYTLPPRQVANGVVDAFVHTVEQYVTKPVDAKIQDRFAEGILLTLIEDGPKALKEPENYDVRANVMWAATQALNGLIGAGVPQDWATHMLGHELTAMHGLDHAQTLAIVLPALWNEKRDTKRAKLLQYAERVWNITEGSDDERIDAAIAATRNFFEQLGVPTHLSDYGLDGSSIPALLKKLEEHGMTQLGENHDITLDVSRRIYEAAR,seq_f0f77afcd3d33e97,0.04666667,-1.3309931880203911,s^(-1),wildtype,SABIO,,2.0 +fold1_WT_idx000421,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,421,1.1.1.1,Homo sapiens,16-hydroxyhexadecanoic acid,O=Cc1ccc([N+](=O)[O-])cc1,MAASCVLLHTGQKMPLIGLGTWKSEPGQVKAAIKYALTVGYRHIDCAAIYGNELEIGEALQETVGPGKAVPREELFVTSKLWNTKHHPEDVEPALRKTLADLQLEYLDLYLMHWPYAFERGDNPFPKNADGTIRYDATHYKDTWKALEALVAKGLVRALGLSNFSSRQIDDVLSVASVRPAVLQVECHPYLAQNELIAHCQARGLEVTAYSPLGSSDRAWRDPNEPVLLEEPVVQALAEKYNRSPAQILLRWQVQRKVICIPKSVTPSRILQNIQVFDFTFSPEEMKQLDALNKNLRFIVPMLTVDGKRVPRDAGHPLYPFNDPY,seq_af581415c55a97e7,12.0,1.0791812460476249,s^(-1),wildtype,SABIO,,5.0 +fold1_WT_idx000430,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,430,1.1.1.1,Homo sapiens,16-hydroxyhexadecanoic acid,OC/C=C/c1ccccc1,MSTVSAYAATSATEPLTKTTITRRAVGPHDVAFDIHFAGICHSDIHTVKAEWGVPNYPVVPGHEIAGVVTEVGSEVTKYKVGDRVGVGCFVDSCRECDNCKAGLEQYCTGTGMVGTYNAIDRDGTPTHGGYSGAIVVDENYVLRIPDSLPLDAAAPLLCAGITTYSPLRHWNAGPGKKVAVIGLGGLGHVAVKLAKAMGADVTVLSQSLKKMEDGLRLGASAYYATSDPETFDKLAGSFDLILNTVSANLDLGAYLGLLKLDGALVELGLPEHPMEVPAFPLLAQRRNLTGSMIGGIPETQEMLDFCAEHDVRPEIEIITPDYINEAYERVLASDVRYRFVIDTASLRS,seq_14c3c9172485d025,1.6,0.2041199826559248,s^(-1),wildtype,SABIO,,4.0 +fold1_WT_idx000431,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,431,1.1.1.1,Homo sapiens,16-hydroxyhexadecanoic acid,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MADYLISGGTSYVPDDGLTAQQLFNCGDGLTYNDFLILPGYIDFTADQVDLTSALTKKITLKTPLVSSPMDTVTEAGMAIAMALTGGIGFIHHNCTPEFQANEVRKVKKYEQGFITDPVVLSPKDRVRDVFEAKARHGFCGIPITDTGRMGSRLVGIISSRDIDFLKEEEHDCFLEEIMTKREDLVVAPAGITLKEANEILQRSKKGKLPIVNEDDELVAIIARTDLKKNRDYPLASKDAKKQLLCGAAIGTHEDDKYRLDLLAQAGVDVVVLDSSQGNSIFQINMIKYIKDKYPNLQVIGGNVVTAAQAKNLIDAGVDALRVGMGSGSICITQEVLACGRPQATAVYKVSEYARRFGVPVIADGGIQNVGHIAKALALGASTVMMGSLLAATTEAPGEYFFSDGIRLKKYRGMGSLDAMDKHLSSQNRYFSEADKIKVAQGVSGAVQDKGSIHKFVPYLIAGIQHSCQDIGAKSLTQVRAMMYSGELKFEKRTSSAQVEGGVHSLHSYEKRLF,seq_a863f007184482d6,0.4,-0.3979400086720376,s^(-1),wildtype,SABIO,,3.0 +fold1_MD_idx000431,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,431,1.1.1.1,Homo sapiens,16-hydroxyhexadecanoic acid,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MGALDRRGFNRRVLLGGAAVATSLSLAPEARSDAGPAQAAPGGEVRRIKLYAERLADGQMGYGLEKGRATIPGPLIELNEGDTLHIEFENTMDVRASLHVHGLDYEVSSDGTTLNKSDVEPGGTRTYTWRTHAPGRRSDGTWRAGSAGYWHYHDHVVGTEHGTGGIRKGLYGPVIVRRKGDVLPDATHTIVFNDMLINNRPAHSGPNFEATVGDRVEFVMITHGEYYHTFHMHGHRWADNRTGMLTGPDDPSQVVDNKIVGPADSFGFQVIAGEGVGAGAWMYHCHVQSHSDMGAVGLFLVKKTDGTIPGYEPHEHSGQRAEHHH,seq_af87ae9a3880035a,0.001666667,-2.778151163524756,s^(-1),wildtype,SABIO,,1.0 +fold1_WT_idx000434,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,434,1.1.1.1,Homo sapiens,benzyl alcohol,O,MAAVRDYKTALEFAKSLPRLDGLSVQELMDSKTRGGLTYNDFLVLPGLVDFPSSEVSLQTKLTRNITLNTPFVSSPMDTVTESEMAIFMALLGGIGFIHHNCTPEDQADMVRRVKNYENGFINNPIVISPTTTVGEAKSMKERFGFSGFPVTEDGKRNGKLMGIVTSRDIQFVEDNSLLVQDVMTKNPVTGAQGITLSEGNEILKKIKKGKLLIVDDNGNLVSMLSRTDLMKNQNYPLASKSATTKQLLCGAAIGTIDADKERLRLLVEAGLDVVILDSSQGNSIFQLNMIKWIKETFPDLEIIAGNVATREQAANLIAAGADGLRIGMGSGSICITQEVMACGRPQGTAVYNVCEFANQFGIPCMADGGVQNIGHITKALALGSSTVMMGGMLAGTTESPGEYFYQDGKRLKAYRGMGSIDAMQKTGTKGNASTSRYFSESDSVLVAQGVSGAVVDKGSIKKFIPYLYNGLQHSCQDIGYKSLTLLKENVQSGKVRFEFRTASAQLEGGVHNLHSYEKRLHN,seq_5141329fece12fc6,0.3250571,-0.4880403435234518,s^(-1),wildtype,SABIO,,3.0 +fold1_MD_idx000434,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,434,1.1.1.1,Homo sapiens,benzyl alcohol,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MGALDRRGFNRRVLLGGAAVATSLSLAPEARSDAGPAQAAPGGEVRRIKLYAERLADGQMGYGLEKGRATIPGPLIELNEGDTLHIEFENTMDVRASLHVHGLDYEVSSDGTTLNKSDVEPGGTRTYTWRTHAPGRRSDGTWRAGSAGYWHYHDHVVGTEHGTGGIRKGLYGPVIVRRKGDVLPDATHTIVFNDMLINNRPAHSGPNFEATVGDRVEFVMITHGEYYHTFHMHGHRWADNRTGMLTGPDDPSQVVDNKIVGPADSFGFQVIAGEGVGAGAWMYHCHVQSHSDGGLVGLFLVKKTDGTIPGYEPHEHSGQRAEHHH,seq_5e0a42cfbae8132b,0.04666667,-1.3309931880203911,s^(-1),wildtype,SABIO,,2.0 +fold1_WT_idx000438,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,438,1.1.1.1,Homo sapiens,benzyl alcohol,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MADGWDAEKIFNTTVFGFTYDDLILMPGHIDFGVNDVDLSTRITRNLHVRTPIVSSPMDTVTEHRMAIGCALMGGMGVIHNNMETARQVAEVQKVKRYENGFILDPFVLRPSDSVADVYRIKEKYGYSSVPITDTGMLGGKLLGIVTSRDIDFLTDVHTPLSEVMTSDLVVGHEPVQLAEANELLRESKKGKLPIVNDNFELVALISRNDLKKNREFPLASKDSNKQLLVGAAVSTKPHDIERAKALQEAGADVLVVDSSQGDSIYQVDLVKRLKAAFPELQIIGGNVVTARQAKSLIDAGVDGLRIGMGSGSICTTQVVCAVGRAQATAVYHVCKYAREHGDVPCIADGGIQNSGHVMKALALGANAVMMGSMLAGTEEAPGEYYFHNGVRVKTYRGMGSLDAMRAGTRRTASPPARGLRSPEASPSTAASSGGASRASALSEASPSAKSEASRTSTSTGSAARYFAENQTIRVAQGVSGCVVDKGTVMQLIPYVIQGVKHGMQDIGARTLRDLHAQLVGGELRFDVRSGAAQREGDVHDLHSFERKLYA,seq_154c0db32e24035e,0.98,-0.0087739243075051,s^(-1),wildtype,SABIO,,3.0 +fold1_WT_idx000441,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,441,1.1.1.1,Homo sapiens,benzyl alcohol,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MGTKNIGKGLTFEDILLVPNYSEVLPREVSLETKLTKNVSLKIPLISSAMDTVTEHLMAVGMARLGGIGIIHKNMDMESQVNEVLKVKNWISNLEKNESTPDQNLDKESTDGKDTKSNNNIDAYSNENLDNKGRLRVGAAIGVNEIERAKLLVEAGVDVIVLDSAHGHSLNIIRTLKEIKSKMNIDVIVGNVVTEEATKELIENGADGIKVGIGPGSICTTRIVAGVGVPQITAIEKCSSVASKFGIPIIADGGIRYSGDIGKALAVGASSVMIGSILAGTEESPGEKELIGDTVYKYYRGMGSVGAMKSGSGDRYFQEKRPENKMVPEGIEGRVKYKGEMEGVVYQLVGGLRSCMGYLGSASIEELWKKSSYVEITTSGLRESHVHDVEIVKEVMNYSK,seq_c26bb005b85cb7d1,2.95,0.469822015978163,s^(-1),wildtype,SABIO,,4.0 +fold1_WT_idx000443,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,443,1.1.1.1,Homo sapiens,benzyl alcohol,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MLRIAKEALTFDDVLLVPAHSTVLPNTADLSTQLTKTIRLNIPMLSAAMDTVTEARLAIALAQEGGIGFIHKNMSIERQAEEVRRVKKHESGVVTDPQTVLPTTTLREVKELTERNGFAGYPVVTEENELVGIITGRDVRFVTDLNQPVSVYMTPKERLVTVREGEAREVVLAKMHEKRVEKALVVDDEFHLIGMITVKDFQKAERKPNACKDEQGRLRVGAAVGAGAGNEERVDALVAAGVDVLLIDSSHGHSEGVLQRIRETRAKYPDLQIIGGNVATAAGARALAEAGCSAVKVGIGPGSICTTRIVTGVGVPQITAVADAVEALEGTGIPVIADGGIRFSGDIAKAIAAGASAVMVGSMLAGTEESPGEIELYQGRSYKSYRGMGSLGAMSKGSSDRYFQSDNAADKLVPEGIEGRVAYKGRLKEIIHQQMGGLRSCMGLTGCGTIDELRTKAEFVRISGAGIQESHVHDVTITKESPNYRLGS,seq_d984398802744365,13.0,1.1139433523068367,s^(-1),wildtype,SABIO,,5.0 +fold1_WT_idx000458,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,458,1.1.1.1,Homo sapiens,methanol,C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY,seq_59b0effc886193ca,0.05833333,-1.2340832308501963,s^(-1),wildtype,SABIO,,2.0 +fold1_MD_idx000463,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,463,1.1.1.1,Homo sapiens,ethanol,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MKVIVLGSSHGGYEAVEELLNLHPDAEIQWYEKGDFISFLSCGMQLYLEGKVKDVNSVRYMTGEKMESRGVNVFSNTEITAIQPKEHQVTVKDLVSGEERVENYDKLIISPGAVPFELDIPGKDLDNIYLMRGRQWAIKLKQKTVDPEVNNVVVIGSGYIGIEAAEAFAKAGKKVTVIDILDRPLGVYLDKEFTDVLTEEMEANNITIATGETVERYEGDGRVQKIVTDKNAYDADLVVVAVGVRPNTAWLKGTLELHPNGLIKTDEYMRTSEPDVFAVGDATLIKYNPADTEVNIALATNAMKQGRFAVKNLEEPVKPFPGVQGSSGLAVFDYKFASTGINEVMAQKLGKETKAVTVVEDYLMDFNPDKQKAWFKLVYDPETTQILGAQLMSKADLTANINAISLAIQAKMTIEDLAYADFFFQPAFDKPWNIINTAALEAVKQER,seq_539bb995be8bf4fc,3.0,0.4771212547196624,s^(-1),wildtype,SABIO,,4.0 +fold1_WT_idx000464,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,464,1.1.1.1,Homo sapiens,ethanol,C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY,seq_59b0effc886193ca,0.05333333,-1.2730012992071436,s^(-1),wildtype,SABIO,,2.0 +fold1_WT_idx000467,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,467,1.1.1.1,Homo sapiens,ethanol,CC1(C)[C@H]2CC[C@]1(C)C(=O)C2=O,MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY,seq_59b0effc886193ca,1.15,0.0606978403536116,s^(-1),wildtype,SABIO,,4.0 +fold1_WT_idx000473,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,473,1.1.1.1,Homo sapiens,ethanol,O=CC(O)CO,MASHLELNNGTKMPTLGLGTWKSPPGQVTEAVKVAIDMGYRHIDCAQVYQNEKEVGVALQEKLKEQVVKRQDLFIVSKLWCTFHDQSMVKGACQKTLSDLQLDYLDLYLIHWPTGFKPGPDYFPLDASGNVIPSDTDFVDTWTAMEQLVDEGLVKAIGVSNFNPLQIERILNKPGLKYKPAVNQIECHPYLTQEKLIEYCHCKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKEIAAKYNKTTAQVLIRFPIQRNLVVIPKSVTPARIAENFKVFDFELSNEDMATLLSYNRNWRVCALMSCAKHKDYPFHAEV,seq_9ebb190fc8ca57a6,1.29,0.1105897102992489,s^(-1),wildtype,SABIO,,4.0 +fold1_WT_idx000475,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,475,1.1.1.1,Homo sapiens,ethanol,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF,seq_e2e2d86ad934a8ff,0.505,-0.2967086218813386,s^(-1),wildtype,SABIO,,3.0 +fold1_MD_idx000475,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,475,1.1.1.1,Homo sapiens,ethanol,OO,MGFSPLISCSAMGALILSCLLLQASNSNAQLRPDFYFLTCPSVFNIIGDIIVDELRTDPRIAASLLRLHFHDCFVRGCDASILLDNSTSFRTEKDAAPNANSARGFGVIDRMKTSLERACPRTVSCADVLTIASQISVLLSGGPWWPVPLGRRDSVEAFFDLANTALPSPFFTLAQLKKAFADVGLNRPSDLVALSGGHTFGRAQCQFVTPRLYNFNGTNRPDPTLDPTYLVQLRALCPQNGNGTVLVNFDVVTPNTFDRQYYTNLRNGKGLIQSDQELFSTPGADTIPLVNLYSSNTFAFFGAFVDAMIRMGNLRPLTGTQGEIRQNCRVVNSRIRGMENDDGVVSSI,seq_d0058682ca43f634,18.9,1.276461804173244,s^(-1),wildtype,SABIO,,5.0 +fold1_MD_idx000476,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,476,1.1.1.1,Homo sapiens,ethanol,N[C@@H](Cc1c[nH]c2ccc(F)cc12)C(=O)O,MPVDKNLRDLEPGIHTDLEGRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQAQTSELWLKLLAHELRAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVLETLTPSEYMGFRDVLGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAGQARLREVLEAPSLYEEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPVFERIYENTDRYWREYSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTGGSSGVGFLQQALALTFFPELFDVRTSVGVDNRPPQGSADAGKR,seq_a23dee1a3c4d0ae9,0.68,-0.1674910872937636,s^(-1),wildtype,SABIO,,3.0 +fold1_MD_idx000479,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,479,1.1.1.1,Homo sapiens,ethanol,NC(Cc1c[nH]c2cc(F)ccc12)C(=O)O,MPVDKNLRDLEPGIHTDLEGRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQSQTSELWLKLLAHELRAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVLETLTPSEYMGFRDVLGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAGQARLREVLEAPSLYEEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPVFERIYENTDRYWREYSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTGGSSGVGFLQQALALTFFPELFDVRTSVGVDNRPPQGSADAGKR,seq_319cb8dfe459d798,3.8,0.5797835966168101,s^(-1),wildtype,SABIO,,4.0 +fold1_MD_idx000480,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,480,1.1.1.1,Homo sapiens,ethanol,N[C@@H](Cc1c[nH]c2ccc(F)cc12)C(=O)O,MPVDKNLRDLEPGIHTDLEGRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQSQTSELWLKLLAHELRAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVLETLTPSEYMGFRDVLGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAGQARLREVLEAPSLYEEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPVFERIYENTDRYWREYSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTGGSSGVGFLQQALALTFFPELFDVRTSVGVDNRPPQGSADAGKR,seq_319cb8dfe459d798,0.8,-0.0969100130080563,s^(-1),wildtype,SABIO,,3.0 +fold1_WT_idx000483,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,483,1.1.1.1,Homo sapiens,ethanol,O=C[C@H](O)CO,MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF,seq_e2e2d86ad934a8ff,1.275,0.1055101847699739,s^(-1),wildtype,SABIO,,4.0 +fold1_MD_idx000491,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,491,1.1.1.1,Homo sapiens,1-octanol,Oc1ccccc1O,MKKGVLRPGHIQLRVLNLESALAHYRDLLGLIEVDRDDFGRVYLKAWTEVDKFSLVLREADEPGMDFMGFKVVDEDALRQLERDLMAYGCAVEQLPAGELNSCGRRVRFQAPSGHHFELYADKEYTGKWGVNEVNPEAWPRDLKGMAAVRFDHALMYGDELPATYDLFTKVLGFYLAEQVLDENGTRVAQFLSLSTKAHDVAFIHHPEKGRLHHVSFHLETWEDVLRAADLISMTDTSIDIGPTRHGLTHGKTIFFFDPSGNRNEVFCGGDYNYPDHKPVTWTTDQLGKAIFYHDRILNERFMTVLT,seq_dae59c05d13113d8,8.8,0.9444826721501688,s^(-1),wildtype,SABIO,,4.0 +fold1_WT_idx000498,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,498,1.1.1.1,Homo sapiens,12-hydroxydodecanoic acid,O=CC=O,MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF,seq_e2e2d86ad934a8ff,2.566667,0.4093695268546965,s^(-1),wildtype,SABIO,,4.0 +fold1_WT_idx000502,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,502,1.1.1.1,Homo sapiens,nadh,O=CC(=O)c1ccc(Cl)cc1,MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF,seq_e2e2d86ad934a8ff,0.75,-0.1249387366082999,s^(-1),wildtype,SABIO,,3.0 +fold1_MD_idx000511,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,511,1.1.1.1,Drosophila lebanonensis,trans-4-methylcyclohexanol,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MYDHFNSPSIDILYDYGPFLKKCEMTGGIGSYSAGTPTPRVAIVGAGISGLVAATELLRAGVKDVVLYESRDRIGGRVWSQVFDQTRPRYIAEMGAMAFPPSATGLFHYLKKFGISTSTTFPDPGVVDTELHYRGKRYHWPAGKKPPELFRRVYEGWQSLLSEGYLLEGGSLVAPLDITAMLKSGRLEEAAIAWQGWLNVFRDCSFYNAIVCIFTGRHPPGGDRWARPEDFELFGSLGIGSGGFLPVFQAGFTEILRMVINGYQSDQRLIPDGISSLAARLADQSFDGKALRDRVCFSRVGRISREAEKIIIQTEAGEQRVFDRVIVTSSNRAMQMIHCLTDSESFLSRDVARAVRETHLTGSSKLFILTRTKFWIKNKLPTTIQSDGLVRGVYCLDYQPDEPEGHGVVLLSYTWEDDAQKMLAMPDKKTRCQVLVDDLAAIHPTFASYLLPVDGDYERYVLHHDWLTDPHSAGAFKLNYPGEDVYSQRLFFQPMTANSPNKDTGLYLAGCSCSFAGGWIEGAVQTALNSACAVLRSTGGQLSKGNPLDCINASYRY,seq_a84c14fdc7ce9eee,0.21,-0.6777807052660807,s^(-1),wildtype,SABIO,,3.0 +fold1_MD_idx000515,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,515,1.1.1.1,Drosophila lebanonensis,2-butanol,NCCS(=O)(=O)O,MSERLSITPLGPYIGAQISGADLTRPLSDNQFEQLYHAVLRHQVVFLRDQAITPQQQRALAQRFGELHIHPVYPHAEGVDEIIVLDTHNDNPPDNDNWHTDVTFIETPPAGAILAAKELPSTGGDTLWTSGIAAYEALSVPFRQLLSGLRAEHDFRKSFPEYKYRKTEEEHQRWREAVAKNPPLLHPVVRTHPVSGKQALFVNEGFTTRIVDVSEKESEALLSFLFAHITKPEFQVRWRWQPNDIAIFDNRVTQHYANADYLPQRRIMHRATILGDKPFYRAG,seq_4a6f9342e6b1b7b1,4.55,0.6580113966571124,s^(-1),wildtype,SABIO,,4.0 +fold1_MD_idx000516,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,516,1.1.1.1,Drosophila lebanonensis,2-pentanol,CCCCCS(=O)(=O)[O-],MSERLSITPLGPYIGAQISGADLTRPLSDNQFEQLYHAVLRHQVVFLRDQAITPQQQRALAQRFGELHIHPVYPHAEGVDEIIVLDTHNDNPPDNDNWHTDVTFIETPPAGAILAAKELPSTGGDTLWTSGIAAYEALSVPFRQLLSGLRAEHDFRKAFPEYKYRKTEEEHQRWREAVAKNPPLLHPVVRTHPVSGKQALFVNEGFTTRIVDVSEKESEALLSFLFAHITKPEFQVRWRWQPNDIAIWDNRVTQHYANADYLPQRRIMHRATILGDKPFYRAG,seq_ebb9d44427204c28,3.97,0.5987905067631151,s^(-1),wildtype,SABIO,,4.0 +fold1_WT_idx000519,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,519,1.1.1.1,Drosophila lebanonensis,heptan-2-ol,CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C=O)C(C)(C)CCC1,MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF,seq_e2e2d86ad934a8ff,0.01166667,-1.9330530862852668,s^(-1),wildtype,SABIO,,2.0 +fold1_MD_idx000524,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,524,1.1.1.1,Equus caballus,amp,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MGKKVAIIGAGVSGLASIRSCLEEGLEPTCFEKSNDIGGLWKFSDHAEEGRASIYKSVFSNSSKEMMCFPDFPFPDDFPNFMHNSKIQEYIIAFAKEKNLLKYIQFKTFVSSVNKHPDFATTGQWDVTTERDGKKESAVFDAVMVCSGHHVYLNLPKESFPGLNHFKGKCFHSRDYKEPGVFNGKRVLVVGLGNSGCDIATELSRTAEQVMISSRSGSWVMSRVWDNGYPWDMLLVTRFGTFLKNNLPTAISDWLYVKQMNARFKHENYGLMPLNGVLRKEPVFNDELPASILCGIVSVKPNVKEFTETSAIFEDGTIFEGIDCVIFATGYSFAYPFLDESIIKSRNNEIILFKGVFPPLLEKSTIAVIGFVQSLGAAIPTVDLQSRWAAQVIKGTCTLPSMEDMMNDINEKMEKKRKWFGKSETIQTDYIVYMDELSSFIGAKPNIPWLFLTDPKLAMEVYFGPCSPYQFRLVGPGQWPGARNAILTQWDRSLKPMQTRVVGRLQKPCFFFHWLKLFAIPILLIAVFLVLT,seq_c35a1f3125ae80dc,0.15,-0.8239087409443188,s^(-1),wildtype,SABIO,,3.0 +fold1_MD_idx000529,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,529,1.1.1.1,Equus caballus,nad+,CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1,MGKKVAIIGAGVSGLASIRSCLEEGLEPTCFEKSNDIGGLWKFSDHAEEGRASIYKSVFSNSSKEMMCFPDFPFPDDFPNFMHNSKIQEYIIAFAKEKNLLKYIQFKTFVSSVNKHPDFATTGQWDVTTERDGKKESAVFDAVMVCSGHHVYPNLPKESFPGLNHFKGKCFHSRDYKEPGVFNGKRVLVVGLGNSGCDIATELSRTAEQVMISSRSGSWVMSRVWDNGYPWDMLLVTRFGTFLKNNLPTAISDWLYVKQMNARFKHENYGLMPLNGVLRKEPVFNDELPASILCGIVSVKPNVKEFTETSAIFEDGTIFEGIDCVIFATGYSFAYPFLDESIIKSRNNEIILFKGVFPPLLEKSTIAVIGFVQSLGAAIPTVDLQSRWAAQVIKGTCTLPSMEDMMNDINEKMEKNRKWFGKSETIQTDYIVYMDELSSFIGAKPNIPWLFLTDPKLAMEVYFGPCSPYQFRLVGPGQWPGARNAILTQWDRSLKPMQTRVVGRLQKPCFFFHWLKLFAIPILLIAVFLVLT,seq_b2c23525ddf525f8,1.14,0.0569048513364725,s^(-1),wildtype,SABIO,,4.0 +fold1_WT_idx000546,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,546,1.1.1.1,Homo sapiens,1-pentanol,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MDSKHQCVKLNDGHFMPVLGFGTYAPPEVPRSKALEVTKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSTFHRPELVRPALENSLKKAQLDYVDLYLIHSPMSLKPGEELSPTDENGKVIFDIVDLCTTWEAMEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNRSKLLDFCKSKDIVLVAYSALGSQRDKRWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTAEDMKAIDGLDRNLHYFNSDSFASHPNYPYSDEY,seq_b2bd51a004a23e53,0.00173333335,-2.761117906908954,s^(-1),wildtype,SABIO,,1.0 +fold1_MD_idx000554,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,554,1.1.1.1,Homo sapiens,"1,6-hexanediol",Clc1cccc2[nH]ccc12,MLASGMLLVALLVCLTVMVLMSVWQQRKSKGKLPPGPTPLPFIGNYLQLNTEQMYNSLMKISERYGPVFTIHLGPRRVVVLCGHDAVREALVDQAEEFSGRGEQATFDWVFKGYGVVFSNGERAKQLRRFSIATLRDFGVGKRGIEERIQEEAGFLIDALRGTGGANIDPTFFLSRTVSNVISSIVFGDRFDYKDKEFLSLLRMMLGIFQFTSTSTGQLYEMFSSVMKHLPGPQQQAFQCLQGLEDFIAKKVEHNQRTLDPNSPRDFIDSFLIRMQEEEKNPNTEFYLKNLVMTTLQLFIGGTETVSTTLRYGFLLLMKHPEVEAKVHEEIDRVIGKNRQPKFEDRAKMPYMEAVIHEIQRFGDVVPMSLARRVKKDTKFRDFFLPKGTEVYPMLGSVLRDPSFFSNPQDFNPQHFLNEKGQFKKSDAFVPFSIGKRNCFGEGLARMELFLFFTTVMQNFRLKSSQSPKDIDVSPKHVGFATIPRNYTMSFLPR,seq_48f7bf681f3d8c4d,0.2333333,-0.6320232767474789,s^(-1),wildtype,SABIO,,3.0 +fold1_WT_idx000565,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,565,1.1.1.1,Moraxella sp.,nadh,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,METYAVFGNPIAHSKSPFIHQQFAQQLNIEHPYGRVLAPINDFINTLNAFFSAGGKGANVTVPFKEEAFARADELTERAALAGAVNTLMRLEDGRLLGDNTDGVGLLSDLERLSFIRPGLRILLIGAGGASRGVLLPLLSLDCAVTITNRTVSRAEELAKLFAHTGSIQALSMDELEGHEFDLIINATSSGISGDIPAIPSSLIHPGIYCYDMFYQKGKTPFLAWCEQRGSKRNADGLGMLVAQAAHAFLLWHGVLPDVEPVIKQLQEELSA,seq_ee87ce10dfde5b3b,236.6667,2.3741371551676456,s^(-1),wildtype,SABIO,,6.0 +fold1_MD_idx000578,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,578,1.1.1.10,Rattus norvegicus,nadp+,C=C(C)[C@@H]1CC=C2CCC[C@@H](C)[C@@]2(C)C1,MQFFSLVSIFLFLSFLFLLRKWKNSNSQSKKLPPGPWKIPILGSMLHMIGGEPHHVLRDLAKKYGPLMHLQLGEISAVVVTSRDMAKEVLKTHDVVFASRPKIVAMDIICYNQSDIAFSPYGDHWRQMRKICVMELLNAKNVRSFSSIRRDEVVRLIDSIRSDSSSGELVNFTQRIIWFASSMTCRSAFGQVLKGQDIFAKKIREVIGLAEGFDVVDIFPTYKFLHVLSGMKRKLLNAHLKVDAIVEDVINEHKKNLAAGKSNGALGGEDLIDVLLRLMNDTSLQFPITNDNIKAVIVDMFAAGTETSSTTTVWAMAEMMKNPSVFTKAQAEVREAFRDKVSFDENDVEELKYLKLVIKETLRLHPPCPLLVPRECREDTDINGYTIPAKTKVMVNVWALGRDPKYWDDAESFKPERFEQCSVDFFGNNFEFLPFGGGRRICPGMSFGLANLYLPLAQLLYHFDWKLPTGIMPRDLDLTELSGITIARKGGLYLNATPYQPSRE,seq_f8a27c625c9d7c19,0.278,-0.5559552040819237,s^(-1),wildtype,SABIO,,3.0 +fold1_WT_idx000579,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,579,1.1.1.10,Rattus norvegicus,nadp+,CC(=O)C(=O)[O-],VLVGSGMIGGVMATLIVQKNLGDVVMFDIVKNMPYGKALDTSHMNVMAYSNCKVTGSNSYEDLKGADVVIVTAGFTKVPGKSDKEWNRDDLLPLNNKIMIEIGGHVKNYCPNAFIIVVTNPVDVMVQLLHKHSGVPKNKIVGLGGVLDTSRLKYYISQKLNVCPRDVNALIVAAHGNKMVPLKRYITVGGIPLQEFINNKKITDAELDAIFDRTVNTALEIVNLHASPYVAPAAAIIEMAESYIKDLKKVLICSTLLEGQYGHSDIFGGTPLVLGANGVEQVIELQLNSEEKKKFDEAI,seq_bc2aad92fa799b4e,125.0,2.096910013008056,s^(-1),wildtype,SABIO,,6.0 +fold1_WT_idx000580,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,580,1.1.1.10,Mus musculus,dimethylglyoxal,CC(=O)Oc1c(-c2c(C)cc3c(C(C)C)c(O)c(O)c(C#N)c3c2OC(C)=O)c(C)cc2c(C(C)C)c(O)c(O)c(C#N)c12,VLVGSGMIGGVMATLIVQKNLGDVVMFDVVKNMPQGKALDTSHSNVMAYSNCKVTGSNSYDDLKGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNLCPNAFIIVVTNPVDVMVQLLFEHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNALIVGAHGNKMVLLKRYITVGGIPLQEFINNKKITDEEVEGIFDRTVNTALEIVNLLASPYVAPAAAIIEMAESYLKDIKKVLVCSTLLEGQYGHSNIFGGTPLVIGGTGVEQVIELQLNAEEKTKFDEAV,seq_2a8cf2231821c4a6,126.6667,2.102662456185154,s^(-1),wildtype,SABIO,,6.0 +fold1_MD_idx000584,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,584,1.1.1.10,Cavia porcellus,"2,3-pentanedione",C=C(C)[C@@H]1CC=C2CCC[C@@H](C)[C@@]2(C)C1,MQFFSLVSIFLFLSFLFLLRKWKNSNSQSKKLPPGPWKLPLLGSMLHMVGGLPHHVLRDLAKKYGPLMHLQLGEVSAVVVTSPDMAKEVLKTHDIAFASRPKLLAPEIVCYNRSDIAFCPYGDYWRQMRKICVLEVLSAKNVRSFSSIRRDEVLRLVNFVRSSTSEPVNFTERLFLFTSSMTCRSAFGKVFKEQETFIQLIKEVIGLAGGFDVADIFPSLKFLHVLTGMEGKIMKAHHKVDAIVEDVINEHKKNLAMGKTNGALGGEDLIDVLLRLMNDGGLQFPITNDNIKAIIFDMFAAGTETSSSTLVWAMVQMMRNPTILAKAQAEVREAFKGKETFDENDVEELKYLKLVIKETLRLHPPVPLLVPRECREETEINGYTIPVKTKVMVNVWALGRDPKYWDDADNFKPERFEQCSVDFIGNNFEYLPFGGGRRICPGISFGLANVYLPLAQLLYHFDWKLPTGMEPKDLDLTELIGVTIARKSDLMLVATPYQPSRE,seq_c17762e8b7ef103b,0.7,-0.1549019599857432,s^(-1),wildtype,SABIO,,3.0 +fold1_WT_idx000587,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,587,1.1.1.10,Mesocricetus auratus,"2,3-hexanedione",N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MAPKAKIVLVGSGMIGGVMATLIVQKNLGDVVLFDIVKNMPHGKALDTSHTNVMAYSNCKVSGSNTYDDLAGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKKNCPNAFIIVVTNPVDVMVQLLHQHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNAHIVGAHGNKMVLLKRYITVGGIPLQEFINNKLISDAELEAIFDRTVNTALEIVNLHASPYVAPAAAIIEMAESYLKDLKKVLICSTLLEGQYGHSDIFGGTPVVLGANGVEQVIELQLNSEEKAKFDEAIAETKRMKALA,seq_dee04a943621a3e6,148.3333,2.1712386586669927,s^(-1),wildtype,SABIO,,6.0 +fold1_MD_idx000591,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,591,1.1.1.10,Rattus norvegicus,"3,4-hexanedione",N[C@@H](Cc1ccccc1)C(=O)O,MAAVVLENGVLSRKLSDFGQETSYIEDNSNQNGAISLIFSLKEEVGALAKVLRLFEENDINLTHIESRPSRLNKDEYEFFTYLDKRTKPVLGSIIKSLRNDIGATVHELSRDKEKNTVPWFPRTIQELDRFANQILSYGAELDADHPGFKDPVYRARRKQFADIAYNYRHGQPIPRVEYTEEEKQTWGTVFRTLKALYKTHACYEHNHIFPLLEKYCGFREDNIPQLEDVSQFLQTCTGFRLRPVAGLLSSRDFLGGLAFRVFHCTQYIRHGSKPMYTPEPDICHELLGHVPLFSDRSFAQFSQEIGLASLGAPDEYIEKLATIYWFTVEFGLCKEGDSIKAYGAGLLSSFGELQYCLSDKPKLLPLELEKTACQEYSDTEFQPLYYVAESFSDAKEKVRTFAATIPRPFSVRYDPYTQRVEVLDNTQQLKILADSINSEVGILCNALQKIKS,seq_750fd9d0f970b62e,0.633,-0.1985962899826449,s^(-1),wildtype,SABIO,,3.0 +fold1_MD_idx000596,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,596,1.1.1.10,Homo sapiens,"1-phenyl-1,2-propanedione",N[C@@H](Cc1ccccc1)C(=O)O,MPTPSAPSPQPKGFRRAVSEQDAKQAEAVTSPRFIGRRQSLIEDARKEREAAAAAAAAAVASSEPGNPLEAVVFEERDGNAVLNLLFSLRGTKPSSLSRAVKVFETFEAKIHHLETRPAQRPLAGSPHLEYFVRFEVPSGDLAALLSSVRRVSDDVRSAREDKVPWFPRKVSELDKCHHLVTKFDPDLDLDHPGFSDQVYRQRRKLIAEIAFQYKHGEPIPHVEYTAEEIATWKEVYVTLKGLYATHACREHLEGFQLLERYCGYREDSIPQLEDVSRFLKERTGFQLRPVAGLLSARDFLASLAFRVFQCTQYIRHASSPMHSPEPDCCHELLGHVPMLADRTFAQFSQDIGLASLGASDEEIEKLSTVFWFTVEFGLCKQNGELKAYGAGLLSSYGELLHSLSEEPEVRAFDPDTAAVQPYQDQTYQPVYFVSESFNDAKDKLRNYASRIQRPFSVKFDPYTLAIDVLDSPHTIQRSLEGVQDELHTLAHALSAIS,seq_ba9dc9851eb0d88a,1.433333,0.1563470998611956,s^(-1),wildtype,SABIO,,4.0 +fold1_MD_idx000597,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,597,1.1.1.10,Mesocricetus auratus,propioin,N[C@@H](Cc1ccc(O)cc1)C(=O)O,MPTPSAPSPQPKGFRRAVSEQDAKQAEAVTSPRFIGRRQSLIEDARKEREAAAAAAAAAVASSEPGNPLEAVVFEERDGNAVLNLLFSLRGTKPSSLSRAVKVFETFEAKIHHLETRPAQRPLAGSPHLEYFVRFEVPSGDLAALLSSVRRVSDDVRSAREDKVPWFPRKVSELDKCHHLVTKFDPDLDLDHPGFSDQVYRQRRKLIAEIAFQYKHGEPIPHVEYTAEEIATWKEVYVTLKGLYATHACREHLEGFQLLERYCGYREDSIPQLEDVSRFLKERTGFQLRPVAGLLSARDFLASLAFRVFHCTQYIRHASSPMHSPEPDCCHELLGHVPMLADRTFAQFSQDIGLASLGASDEEIEKLSTVYWFTVEFGLCKQNGELKAYGAGLLSSYGELLHSLSEEPEVRAFDPDTAAVQPYQDQTYQPVYFVSESFNDAKDKLRNYASRIQRPFSVKFDPYTLAIDVLDSPHTIQRSLEGVQDELHTLAHALSAIS,seq_686a42d7076aaecb,2.133333,0.3290586514057066,s^(-1),wildtype,SABIO,,4.0 +fold1_MD_idx000599,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,599,1.1.1.10,Mus musculus,acetoin,N[C@@H](Cc1ccc(O)cc1)C(=O)O,MAAVVLENGVLSRKLSDFGQETSYIEDNSNQNGAISLIFSLKEEVGALAKVLRLFEENDINLTHIESRPSRLNKDEYEFFTYLDKRTKPVLGSIIKSLRNDIGATVHELSRDKEKNTVPWFPRTIQELDRFANQILSYGAELDADHPGFKDPVYRARRKQFADIAYNYRHGQPIPRVEYTEEEKQTWGTVFRTLKALYKTHACYEHNHIFPLLEKYCGFREDNIPQLEDVSQFLQTCTGFRLRPVAGLLSSRDFLGGLAFRVFQCTQYIRHGSKPMHTPEPDICHELLGHVPLFSDRSFAQFSQEIGLASLGAPDEYIEKLATIYWFTVEFGLCKEGDSIKAYGAGLLSSFGELQYCLSDKPKLLPLELEKTACQEYSDTEFQPLYYVAESFSDAKEKVRTFAATIPRPFSVRYDPYTQRVEVLDNTQQLKILADSINSEVGILCNALQKIKS,seq_036201d2018746a0,0.0305,-1.515700160653214,s^(-1),wildtype,SABIO,,2.0 +fold1_WT_idx000602,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,602,1.1.1.10,Rattus norvegicus,acetoin,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MKNNGGARVVVIGAGFVGASYVFALMNQGIADEIVLIDANESKAIGDAMDFNHGKVFAPKPVDIWHGDYDDCRDADLVVICAGANQKPGETRLDLVDKNIAIFRSIVESVMASGFQGLFLVATNPVDILTYATWKFSGLPHERVIGSGTILDTARFRFLLGEYFSVAPQNVHAYIIGEHGDTELPVWSQAYIGVMPIRKLVESKGEEAQKDLERIFVNVRDAAYQIIEKKGATYYGIAMGLARVTRAILHNENAILTVSAYLDGLYGERDVYIGVPAVINRNGIREVIEIELNDDEKNRFHHSAATLKSVLARAFTR,seq_887bac72978c3dab,22.75,1.3569814009931311,s^(-1),wildtype,SABIO,,5.0 +fold1_WT_idx000614,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,614,1.1.1.10,Rattus norvegicus,nadh,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MKVFNKKVAIIGTGFVGTSIAYSMINQGIANELILVDIDKAKSEGEAIDLLDGVSWGQENVNVWAGDYQDCQDADIVVITAGANQKPGQSRLDLVSINAEIMKTIVNNIMKSGFDGILVIASNPVDVLTYVAWQASGLPVSRVIGTGTTLDTTRFRKELSQRLAIDPRNVHGYIIGEHGDSEVAVWSHTMIGTKPILEIVDTTERLTSDDLPIISDKVKNTAYEIIDRKQATYYGIGMSTARIVKAILNNEQAILPVSAYLDGQYGQQDVFTGIPAVVGNQGVTDIIELNLNAAEKELFQKSVTQLKQVMASLQPNA,seq_5e4dc3cd0b8baf57,0.91,-0.0409586076789063,s^(-1),wildtype,SABIO,,3.0 +fold1_MD_idx000622,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,622,1.1.1.10,Cavia porcellus,dihydroxyacetone,CCCCCC(/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)OO,MSRQSISLRFPLLLLLLSPSPVFSADPGAPAPVNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPEIWTWLRTTLRPSPSFIHFLLTHGRWLWDFVNATFIRDTLMRLVLTVRSNLIPSPPTYNIAHDYISWESFSNVSYYTRILPSVPRDCPTPMDTKGKKQLPDAEFLSRRFLLRRKFIPDPQSTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDNLERQYQLRLFKDGKLKYQMLNGEVYPPSVEEAPVLMHYPRGIPPQSQMAVGQEVFGALPGLMLYATIWLREHNRVCDLLKAEHPTWGDEQLFQTARLILIGETIKIVIEEYVQQLSGYFLQLKFDPELLFGAQFQYRNRIAMEFNQLYHWHPLMPDSFRVGPQDYSYEQFLANTSMLVDYGVEALVDAFSRQPAGRIGGGRNIDHHILHVAVDVIKESRVLRLQPFNEYRKRFGMKPYTSFQELTGEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEMGAPFSLKGLLGNPICSPEYWKASTFGGEVGFNLVKTATLKKLVCLNTKTCPYVSFHVPDPRQEDRPGVERPPTEL,seq_fda890009aa00dae,480.0,2.681241237375587,s^(-1),wildtype,SABIO,,6.0 +fold1_WT_idx000622,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,622,1.1.1.10,Cavia porcellus,dihydroxyacetone,CC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MTGTVSRRKKIAMIGSGMIGGTMGYLCVLRELADVVLFDVVTGMPEGKALDDSQATSIADTNVSVTSANQYEKIAGSDVVIITAGLTKVPGKSDKEWSRNDLLPFNAKIIREVAQGVKKYCPLAFVIVVTNPLDCMVKCFHEASGLPKNMVCGMANVLDSARFRRFIADQLEISPRDIQATVIGTHGDHMLPLARYVTVSGFPLREFIKKGKMTEAKLAEIVERTKKAGGEIVRLLGQGSAYYAPALSAITMAQAFLKDEKRVLPCSVYCQGEYGLHDMFIGLPAVIGGGGIEQVIELELTHEEQECFRKSVDDVVELNKSLAALG,seq_d6f7a0b08fc2a3d9,566.6667,2.753327692205345,s^(-1),wildtype,SABIO,,6.0 +fold1_WT_idx000624,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,624,1.1.1.10,Rattus norvegicus,glyceraldehyde,O=C([O-])C(=O)CO,MAPKAKIVLVGSGMIGGVMATLIVQKNLGDVVLFDIVKNMPHGKALDTSHTNVMAYSNCKVSGSNTYDDLAGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKKNCPNAFIIVVTNPVDVMVQLLHQHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNAHIVGAHGNKMVLLKRYITVGGIPLQEFINNKLISDAELEAIFDRTVNTALEIVNLHASPYVAPAAAIIEMAESYLKDLKKVLICSTLLEGQYGHSDIFGGTPVVLGANGVEQVIELQLNSEEKAKFDEAIAETKRMKALA,seq_dee04a943621a3e6,45.0,1.6532125137753435,s^(-1),wildtype,SABIO,,5.0 +fold1_WT_idx000629,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,629,1.1.1.10,Cavia porcellus,l-erythrulose,C[C@H](O)C(=O)[O-],MATLKEKLIAPVAEEEATVPNNKITVVGVGQVGMACAISILGKSLADELALVDVLEDKLKGEMMDLQHGSLFLQTPKIVADKDYSVTANSKIVVVTAGVRQQEGESRLNLVQRNVNVFKFIIPQIVKYSPDCIIIVVSNPVDILTYVTWKLSGLPKHRVIGSGCNLDSARFRYLMAEKLGIHPSSCHGWILGEHGDSSVAVWSGVNVAGVSLQELNPEMGTDNDSENWKEVHKMVVESAYEVIKLKGYTNWAIGLSVADLIESMLKNLSRIHPVSTMVKGMYGIENEVFLSLPCILNARGLTSVINQKLKDDEVAQLKKSADTLWDIQKDLKDL,seq_ba6763e9f8d23bbf,50.0,1.6989700043360187,s^(-1),wildtype,SABIO,,5.0 +fold1_MD_idx000631,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,631,1.1.1.10,Mus musculus,d-erythrose,COc1ccccc1O,MSRQSISLRFPLLLLLLSPSPVFSADPGAPAPVNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPEIWTWLRTTLRPSPSFIHFLLTHGRWLWDFVNATFIRDTLMRLVLTVRSNLIPSPPTYNIAHDYISWESFSNVSYYTRILPSVPRDCPTPMDTKGKKQLPDAEFLSRRFLLRRKFIPDPQSTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDNLERQYQLRLFKDGKLKYQMLNGEVYPPSVEEAPVLMHYPRGIPPQSQMAVGQEVFGLLPGLMLYATIWLREHNRVCDLLKAEHPTWGDEQLFQTARLILIGETIKIVIEEYVQQLSGYFLQLKFDPELLFGAQFQYRNRIAMEFNQLYHWHPLMPDSFRVGPQDYSYEQFLANTSMLVDYGVEALVDAFSRQPAGRIGGGRNIDHHILHVAVDVIKESRVLRLQPFNEYRKRFGMKPYTSFQELTGEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEMGAPFSLKGLLGNPICSPEYWKASTFGGEVGFNLVKTATLKKLVCLNTKTCPYVSFHVPDPRQEDRPGVERPPTEL,seq_b4d78790bd5d5898,180.0,2.255272505103306,s^(-1),wildtype,SABIO,,6.0 +fold1_WT_idx000637,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,637,1.1.1.10,Mus musculus,d-threose,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MTKIFAYAIREDEKPFLKEWEDAHKDVEVEYTDKLLTPETVALAKGADGVVVYQQLDYTAETLQALADNGITKMSLRNVGVDNIDMAKAKELGFQITNVPVYSPNAIAEHAAIQAARILRQDKAMDEKVARHDLRWAPTIGREVRDQVVGVIGTGHIGQVFMQIMEGFGAKVIAYDIFRNPELEKKGYYVDSLDDLYKQADVISLHVPDVPANVHMINDESIAKMKQDVVIVNVSRGPLVDTDAVIRGLDSGKIFGYAMDVYEGEVGIFNEDWEGKEFPDARLADLIARPNVLVTPHTAFYTTHAVRNMVVKAFDNNLELVEGKEAETPVKVG,seq_9e6226e2d4addfd6,720.0,2.8573324964312685,s^(-1),wildtype,SABIO,,6.0 +fold1_WT_idx000638,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,638,1.1.1.10,Rattus norvegicus,d-threose,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MKIIAYAVRDDERPFFDTWMKENPDVEVKLVPELLTEDNVDLAKGFDGADVYQQKDYTAEVLNKLADEGVKNISLRNVGVDNLDVPTVKARGLNISNVPAYSPNAIAELSVTQLMQLLRQTPLFNKKLAKQDFRWAPDIAKELNTMTVGVIGTGRIGRAAIDIFKGFGAKVIGYDVYRNAELEKEGMYVDTLDELYAQADVITLHVPALKDNYHMLNADAFSKMKDGAYILNFARGTLIDSEDLIKALDSGKVAGAALDTYEYETKIFNKDLEGQTIDDKVFMNLFNRDNVLITPHTAFYTETAVHNMVHVSMNSNKQFIETGKADTQVKFD,seq_14d85c7f6dddf899,2300.0,3.361727836017593,s^(-1),wildtype,SABIO,,7.0 +fold1_WT_idx000644,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,644,1.1.1.10,Rattus norvegicus,l-threose,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MTKVFAYAIRKDEEPFLNEWKEAHKDIDVDYTDKLLTPETAKLAKGADGVVVYQQLDYTADTLQALADAGVTKMSLRNVGVDNIDMDKAKELGFQITNVPVYSPNAIAEHAAIQAARVLRQDKRMDEKMAKRDLRWAPTIGREVRDQVVGVVGTGHIGQVFMRIMEGFGAKVIAYDIFKNPELEKKGYYVDSLDDLYKQADVISLHVPDVPANVHMINDKSIAEMKDGVVIVNCSRGRLVDTDAVIRGLDSGKIFGFVMDTYEDEVGVFNKDWEGKEFPDKRLADLIDRPNVLVTPHTAFYTTHAVRNMVVKAFNNNLKLINGEKPDSPVALNKNKF,seq_9b2db7df90abad82,250.0,2.397940008672037,s^(-1),wildtype,SABIO,,6.0 +fold1_MD_idx000646,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,646,1.1.1.10,Cavia porcellus,l-threose,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MKNVGFIGWRGMVGSVLMQRMVEERDFDAIRPVFFSTSDLGQAAPSFGGTTGTLQDAFDLEALKALDIIVTCQGGDYTNEIYPKLRESGWQGYWIDAASSLRMKDDAIIILDPVNQDVITDGLNNGIRTFVGGNCTVSLMLMSLGGLFANDLVDWVSVATYQAASGGGARHMRELLTQMGHLYGHVADELATPSSAILDIERKVTTLTRSGELPVDNFGVPLAGSLIPWIDKQLDNGQSREEWKGQAETNKILNTSSVIPVDGLCVRVGALRCHSQAFTIKLKKDVSIPTVEELLAAHNPWAKVVPNDREITMRELTPAAVTGTLTTPVGRLRKLNMGPEFLSAFTVGDQLLWGAAEPLRRMLRQLA,seq_9f7bb865f693ae93,19.0,1.2787536009528289,s^(-1),wildtype,SABIO,,5.0 +fold1_WT_idx000649,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,649,1.1.1.10,Mus musculus,d-ribulose,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MDVTAKYELIGLMAYPIRHSLSPEMQNKALEKAGLPFTYMAFEVDNDSFPGAIEGLKALKMRGTGVSMPNKQLACEYVDELTPAAKLVGAINTIVNDDGYLRGYNTDGTGHIRAIKESGFDIKGKTMVLLGAGGASTAIGAQGAIEGLKEIKLFNRRDEFFDKALAFAQRVNENTDCVVTVTDLADQQAFAEALASADILTNGTKVGMKPLENESLVNDISLLHPGLLVTECVYNPHMTKLLQQAQQAGCKTIDGYGMLLWQGAEQFTLWTGKDFPLEYVKQVMGFGA,seq_a5f65f831ba2bad5,0.05,-1.3010299956639813,s^(-1),wildtype,SABIO,,2.0 +fold1_MD_idx000655,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,655,1.1.1.10,Rattus norvegicus,d-xylulose,O=P(=O)[O-],MLPKLVITHRVHDEILQLLAPHCELMTNQTDSTLTREEILRRCRDAQAMMAFMPDRVDADFLQACPELRVVGCALKGFDNFDVDACTARGVWLTFVPDLLTVPTAELAIGLAVGLGRHLRAADAFVRSGEFQGWQPQFYGTGLDNATVGILGMGAIGLAMADRLQGWGATLQYHERKALDTQTEQRLGLRQVACSELFASSDFILLALPLNADTQHLVNAELLALVRPGALLVNPCRGSVVDEAAVLAALERGQLGGYAADVFEMEDWARADRPRLIDPALLAHPNTLFTPHIGSAVRAVRLEIERCAAQNIIQVLAGARPINAANRLPKAEPAAC,seq_d5ef3b30f3ca938b,2.18,0.3384564936046048,s^(-1),wildtype,SABIO,,4.0 +fold1_WT_idx000655,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,655,1.1.1.10,Rattus norvegicus,d-xylulose,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MNRWGLIGASTIAREWVIGAIRATGGEVVSMMSTSAERGAAYATENGIGKSVTSVEELVGDPDVDAVYVSTTNELHREQTLAAIRAGKHVLCEKPLAMTLEDAREMVVAAREAGVVLGTNHHLRNAAAHRAMRDAIAEGRIGRPIAARVFHAVYLPPHLQGWRLERPEAGGGVILDITVHDADTLRFVLNDDPAEAVAISHSAGMGKEGVEDGVMGGVRFQSGVIAQFHDAFTTKFAETGFEVHGTEGSLIGRNVMTQKPVGTVTLRNAEGESQLPLDPANLYETALAAFHSAIEGHGQPSATGEDGVWSLATGLAVVKAAATGQAAEIETGL,seq_c0bbb080a3ffc717,251.35,2.400278889564094,s^(-1),wildtype,SABIO,,6.0 +fold1_MD_idx000680,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,680,1.1.1.10,Homo sapiens,nadp+,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MDLSAASHRIPLSDGNSIPIIGLGTYSEPKSTPKGACATSVKVAIDTGYRHIDGAYIYQNEHEVGEAIREKIAEGKVRREDIFYCGKLWATNHVPEMVRPTLERTLRVLQLDYVDLYIIEVPMAFKPGDEIYPRDENGKWLYHKSNLCATWEAMEACKDAGLVKSLGVSNFNRRQLELILNKPGLKHKPVSNQVECHPYFTQPKLLKFCQQHDIVITAYSPLGTSRNPIWVNVSSPPLLKDALLNSLGKRYNKTAAQIVLRFNIQRGVVVIPKSFNLERIKENFQIFDFSLTEEEMKDIEALNKNVRFFELLMWRDHPEYPFHDEY,seq_e71bfc541e250692,0.0425,-1.3716110699496884,s^(-1),wildtype,BRENDA,,2.0 +fold1_MD_idx000684,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,684,1.1.1.10,Homo sapiens,xylitol,C/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MNKISQRLLFLFLHFYTIVCFIQNNTQKTFHNVLHNEQIRGKEKAFYRKEKRENIFIGNKMKHLNNMNNTHNNNHYMEKEEQDASNIYKIKEENKNEDICFIAGIGDTNGYGWGIAKELSKRNVKIIFGIWPPVYNIFMKNYKNGKFDNDMIIDKDKKMNILDMLPFDASFDTANDIDEETKNNKRYNMLQNYTIEDVANLIHQKYGKINMLVHSLADAKEVQKDLLNTSRKGYLDALSKSSYSLISLCKYFVNIMKPQSSIISLTYHASQKVVPGYGGGMSSAKAALESDTRVLAYHLGRNYNIRINTISAGPLKSRAATAINKLNNTYENNTNQNKNRNSHDVHNIMNNSGEKEEKKNSASQNYTFIDYAIEYSEKYAPLRQKLLSTDIGSVASFLLSRESRAITGQTIYVDNGLNIMFLPDDIYRNENE,seq_b0104d733b792b98,1.5,0.1760912590556812,s^(-1),wildtype,BRENDA,,4.0 +fold1_MD_idx000687,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,687,1.1.1.10,Homo sapiens,nad+,C/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MNKISQRLLFLFLHFYTIVCFIQNNTQKTFHNVLHNEQIRGKEKAFYRKEKRENIFIGNKMKHLNNMNNTHNNNHYMEKEEQDASNIYKIKEENKNEDICFIAGIGDTNGYGWGIAKELSKRNVKIIFGIWPPVYNIFMKNYKNGKFDNDMIIDKDKKMNILDMLPFDASFDTANDIDEETKNNKRYNMLQNYTIEDVANLIHQKYGKINMLVHSLANAKEVQKDLLNTSRKGYLDALSKSSYSLISLCKYFVNIMKPQSSIISLTYHASQKVVPGYGGGMSSAKAALESDTRVLAYHLGRNYNIRINTISAGPLKSRAATAINKLNNTYENNTNQNKNRNSHDVHNIMNNSGEKEEKKNSASQNYTIIDYAIEYSEKYAPLRQKLLSTDIGSVASFLLSRESRAITGQTIYVDNGLNIMFLPDDIYRNENE,seq_f547fadbdbec68db,1.05,0.021189299069938,s^(-1),wildtype,SABIO,,4.0 +fold1_WT_idx000690,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,690,1.1.1.10,Trichoderma reesei,nadp+,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAHVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY,seq_d446e9e7dd34dcb0,0.004666667,-2.330993188020391,s^(-1),wildtype,SABIO,,1.0 +fold1_WT_idx000692,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,692,1.1.1.10,Caenorhabditis elegans,l-erythrulose,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEATKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAVEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY,seq_66391f85e632a78f,0.02916667,-1.535113152063697,s^(-1),wildtype,SABIO,,2.0 +fold1_MD_idx000693,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,693,1.1.1.10,Caenorhabditis elegans,d-erythrose,O=C([O-])/C=C/C(=O)[O-],ADNLAEFHVQNQECDSCHTPDGELSNDSLTYENTQCVSCHGTLEEVAETTKHEHYNAHASHFPGEVACTSCHSAHEKSMVYCDSCHSFDFNMPYAKKWQRDEPTIAELAKDKSERQAALASAPHDTVDVVVVGSGGAGFSAAISATDSGAKVILIEKEPVIGGNAKLAAGGMNAAWTDQQKAKKITDSPELMFEDTMKGGQNINDPALVKVLSSHSKDSVDWMTAMGADLTDVGMMGGASVNRAHRPTGGAGVGAHVVQVLYDNAVKRNIDLRMNTRGIEVLKDDKGTVKGILVKGMYKGYYWVKADAVILATGGFAKNNERVAKLDPSLKGFISTNQPGAVGDGLDVAENAGGALKDMQYIQAHPTLSVKGGVMVTEAVRGNGAILVNREGKRFVNEITTRDKASAAILAQTGKSAYLIFDDSVRKSLSKIDKYIGLGVAPTADSLVKLGKMEGIDGKALTETVARYNSLVSSGKDTDFERPNLPRALNEGNYYAIEVTPGVHYTMGGVMIDTKAEVMNAKKQVIPGLYGAGEVTGGVHGANRLGGNAISDIITFGRLAGEEAAKYSKKN,seq_f18d535562c2a12b,377.0,2.576341350205793,s^(-1),wildtype,SABIO,,6.0 +fold1_WT_idx000696,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,696,1.1.1.10,Caenorhabditis elegans,l-ribulose,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MNSPQNVSTKKVTVTGAAGQISYSLLWRIANGEVFGTDTPVELKLLEIPQALGGAEGVAMELLDSAFPLLRNITITADANEAFDGANAAFLVGAKPRGKGEERADLLANNGKIFGPQGKAINDNAADDIRVLVVGNPANTNALIASAAAPDVPASRFNAMMRLDHNRAISQLATKLGRGSAEFNNIVVWGNHSATQFPDITYATVGGEKVTDLVDHDWYVEEFIPRVANRGAEIIEVRGKSSAASAASSAIDHMRDWVQGTEAWSSAAIPSTGAYGIPEGIFVGLPTVSRNGEWEIVEGLEISDFQRARIDANAQELQAEREAVRDLL,seq_76d71add26187636,110.0,2.041392685158225,s^(-1),wildtype,SABIO,,6.0 +fold1_WT_idx000697,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,697,1.1.1.10,Caenorhabditis elegans,"1,4-dibromo-2,3-butanedione",O=C([O-])C[C@H](O)C(=O)[O-],MNSPQNVSTKKVTVTGAAGQISYSLLWRIANGEVFGTDTPVELKLLEIPQALGGAEGVAMELLDSAFPLLRNITITADANEAFDGANAAFLVGAKPRGKGEERADLLANNGKIFGPQGKAINDNAADDIRVLVVGNPANTNALIASAAAPDVPASRFNAMMRLDHNRAISQLATKLGRGSAEFNNIVVWGNHSATQFPDITYATVGGEKVTDLVDHDWYVEEFIPRVANRGAEIIEVRGKSSAASAASSAIDHMRDWVQGTEAWSSAAIPSTGAYGIPEGIFVGLPTVSRNGEWEIVEGLEISDFQRARIDANAQELQAEREAVRDLL,seq_76d71add26187636,140.0,2.146128035678238,s^(-1),wildtype,SABIO,,6.0 +fold1_WT_idx000703,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,703,1.1.1.105,Homo sapiens,retinol,O=C([O-])C[C@H](O)C(=O)[O-],MFATRQAFNLFQKRAFSASARQSSKVAILGAAGGIGQPLSLLMKLNPRVTELALYDIRGGPGVAADLSHINTNSTVTGYQPTPEGLRDALKGSEIVLIPAGVPRKRGMTRDDLFNTNASIVRDLAKAAADACPNANILVISNPVNSTVPIVAEVFKSKGVYNPKRLFGVTTLDVVRASRFISEVKNTDPANEEVTVVGGHSGVTIVPLISQSNHPDIEGETRDKLVNRIQFGGDEGVKAKDGAGSAALSMAFAGARSPSLCSSGQGVKGVVKPSFVDSPLYKDQGIDFFASRVELGPNGAEKVLPVGKVSPYEEKLLEAAFADLKKNIQKGIDFVKNNP,seq_956eb5c4513a75d1,3135.0,3.496237545166735,s^(-1),wildtype,SABIO,,7.0 +fold1_WT_idx000723,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,723,1.1.1.133,Salmonella typhimurium,nadh,OC1OC[C@H](O)[C@H](O)[C@H]1O,MSDQVSLGVVGIGKIARDQHLPAIDAEPGFKLTACASRHAEVTGVRNYRDLRALLAAERELDAVSLCAPPQVRYAQARAALEAGKHVMLEKPPGATLGEVAVLEALARERGLTLFATWHSRCASAVEPAREWLATRAIRAVQVRWKEDVRRWHPGQQWIWEPGGLGVFDPGINALSIVTRILPRELVLREATLIVPSDVQTPIAAELDCADTDGVPVRAEFDWRHGPVEQWEIAVDTADGVLAISRGGAQLSIAGEPVELGPEREYPALYAHFHALIARGESDVDVRPLRLVADAFLFGRRVQTDAFGR,seq_2c923696c9813207,33.3,1.5224442335063195,s^(-1),wildtype,SABIO,,5.0 +fold1_WT_idx000725,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,725,1.1.1.14,Ovis aries,nad+,OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@H]1O,MSDQVSLGVVGIGKIARDQHLPAIDAEPGFKLTACASRHAEVTGVRNYRDLRALLAAERELDAVSLCAPPQVRYAQARAALEAGKHVMLEKPPGATLGEVAVLEALARERGLTLFATWHSRCASAVEPAREWLATRAIRAVQVRWKEDVRRWHPGQQWIWEPGGLGVFDPGINALSIVTRILPRELVLREATLIVPSDVQTPIAAELDCADTDGVPVRAEFDWRHGPVEQWEIAVDTADGVLAISRGGAQLSIAGEPVELGPEREYPALYAHFHALIARGESDVDVRPLRLVADAFLFGRRVQTDAFGR,seq_2c923696c9813207,5.3675,0.7297720531082863,s^(-1),wildtype,SABIO,,4.0 +fold1_MD_idx000726,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,726,1.1.1.14,Ovis aries,nad+,CSCC[C@H](N)C(=O)O,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTATDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGVIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,seq_deb8d40e06a85bef,1.0,0.0,s^(-1),wildtype,SABIO,,3.0 +fold1_MD_idx000737,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,737,1.1.1.14,Bos taurus,quercetin,N[C@@H](Cc1ccccc1)C(=O)O,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFILGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,seq_73815d95de62bee0,8.5,0.9294189257142929,s^(-1),wildtype,SABIO,,4.0 +fold1_MD_idx000738,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,738,1.1.1.14,Bos taurus,nad+,N[C@@H](Cc1ccc(O)cc1)C(=O)O,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFIAGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,seq_d62dc4a35feeb660,31.0,1.4913616938342726,s^(-1),wildtype,SABIO,,5.0 +fold1_MD_idx000743,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,743,1.1.1.14,Bos taurus,d-mannitol,CC(C)C[C@H](N)C(=O)O,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFIVGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,seq_3191dc3f91aa65f0,0.84,-0.0757207139381183,s^(-1),wildtype,SABIO,,3.0 +fold1_MD_idx000748,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,748,1.1.1.14,Ovis aries,d-allitol,CSCC[C@H](N)C(=O)O,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFIAGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,seq_d62dc4a35feeb660,3.1,0.4913616938342727,s^(-1),wildtype,SABIO,,4.0 +fold1_WT_idx000751,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,751,1.1.1.14,Ovis aries,d-altritol,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MGSTPTDLPGEDVADNRSGVGGGISDVYGEDSATLDQLVTPWVTSVASGYTLMRDPRYNKGLAFTDKERDAHYLTGLLPPVILSQDVQERKVMHNLRQYTVPLQRYMALMDLQERNERLFYKLLIDNVEELLPVVYTPTVGEACQKYGSIFRKPQGLYISLNEKGKILEVLKNWPQRGIQVIVVTDGERILGLGDLGCQGMGIPVGKLSLYTALGGIRPSACLPITIDVGTNNEKLLNDEFYIGLKQRRATGQEYAEFLHEFMCAVKQNYGEKVLVQFEDFANHNAFDLLSKYSDSHLVFNDDIQGTASVVLAGLIAAQKVLGKKLADHTFLFLGAGEAGTGIAELIALKISKETGAPITETRKKIWLVDSKGLIVSSRKESLQHFKQPWAHEHKPVKDLIGAVNAIKPTVLIGTSGVGQTFTKEVVEAMATNNEKPLILALSNPTSQAECTAEQAYTWTKGRAIFGSGSPFDPVVYDGKTYLPGQANNCYIFPGLGLGLIMSGAIRVRDDMLLAASEALAAQVTEEHYANGLIYPPFSNIREISANIAACVAAKTYDLGLASNLPRAKDLVKFAESSMYSPVYRNYR,seq_73f040dfc56d9d45,324.1,2.5106790310322102,s^(-1),wildtype,SABIO,,6.0 +fold1_MD_idx000755,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,755,1.1.1.14,Ovis aries,d-mannitol,CCC(C)C(=O)C(=O)[O-],MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFILGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,seq_73815d95de62bee0,13.0,1.1139433523068367,s^(-1),wildtype,SABIO,,5.0 +fold1_WT_idx000766,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,766,1.1.1.14,Ovis aries,1-(4-hydroxyphenyl)-2-aminoethanol,O=C(CO)[C@H](O)[C@H](O)CO,MNKNKNIGIILAGGVGSRMGLGYPKQFSKIAGKTALEHTLAIFQEHKEIDEIIIVSERTSYRRIEDIVSKLDFSKVNRIIFGGKERSDSTLSAITALQDEPENTKLIIHDAVRPLLATEIISECIAKLDKYNAVDVAIPAVDTIVHVNNDTQEIIKIPKRAEYYQGQTPQAFKLGTLKKAYDIYTQGGIEGTCDCSIVLKTLPEERVGIVSGSETNIKLTRPVDLFIADKLFQSRSHFSLRNITSIDRLYDMKDQVLVVIGGSYGIGAHIIDIAKKFGIKTYSLSRSNGVDVGDVKSIEKAFAEIYAKEHKIDHIVNTAAVLNHKTLVSMSYEEILTSINVNYTGMINAVITAYPYLKQTHGSFLGFTSSSYTRGRPFYAIYSSAKAAVVNLTQAISEEWLPDNIKINCVNPERTKTPMRTKAFGIEPEGTLLDAKTVAFASLVVLASRETGNIIDVVLKDEEYITNILADLYK,seq_b37c7f4a7f658702,3.6,0.5563025007672873,s^(-1),wildtype,SABIO,,4.0 +fold1_MD_idx000771,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,771,1.1.1.141,Homo sapiens,prostaglandin e2,N[C@@H](Cc1ccc(O)cc1)C(=O)O,MSLVEKTSIIKDFTLFEKMSEHEQVVFCNDPATGLRAIIAIHDTTLGPALGGCRMQPYNSVEEALEDALRLSKGMTYKCAASDVDFGGGKAVIIGDPQKDKSPELFRAFGQFVDSLGGRFYTGTDMGTNMEDFIHAMKETNCINGVPEAYGGGGDSSIPTAMGVLYGIKATNKMLFGKDDLGGVTYAIQGLGKVGYKVAEGLLEEGAHLFVTDINEQTLEAIQEKAKTTSGSVTVVASDEIYSQEADVFVPCAFGGVVNDETMKQFKVKAIAGSANNQLLTEDHGRHLADKGILYAPDYIVNSGGLIQVADELYEVNKERVLAKTKHIYDAILEVYQQAELDQITTMEAANRMCEQRMAARGRRNSFFTSSVKPKWDIRN,seq_5f80aaa75e5afd79,57.0,1.7558748556724917,s^(-1),wildtype,SABIO,,5.0 +fold1_WT_idx000776,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,776,1.1.1.145,Homo sapiens,nad+,O=C(O)CC(C(=O)O)C(O)C(=O)O,MALKVATVAGSAAKAVLGPALLCRPWEVLGAHEVPSRNIFSEQTIPPSAKYGGRHTVTMIPGDGIGPELMLHVKSVFRHACVPVDFEEVHVSSNADEEDIRNAIMAIRRNRVALKGNIETNHNLPPSHKSRNNILRTSLDLYANVIHCKSLPGVVTRHKDIDILIVRENTEGEYSSLEHESVAGVVESLKIITKAKSLRIAEYAFKLAQESGRKKVTAVHKANIMKLGDGLFLQCCREVAARYPQITFENMIVDNTTMQLVSRPQQFDVMVMPNLYGNIVNNVCAGLVGGPGLVAGANYGHVYAVFETATRNTGKSIANKNIANPTATLLASCMMLDHLKLHSYATSIRKAVLASMDNENMHTPDIGGQGTTSEAIQDVIRHIRVINGRAVEA,seq_090df17f30f342b7,26.7,1.4265112613645752,s^(-1),wildtype,BRENDA,,5.0 +fold1_MD_idx000783,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,783,1.1.1.146,Cavia porcellus,nadph,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MDQTCSLESFLNHVQKRDPHQTEFAQAVREVMTTLWPFLEQNPRYRHMSLLERLVEPERVIQFRVVWLDDKNQVQVNRAWRVQFNSAIGPYKGGMRFHPSVNLSILKFLGFEQTFKNALTTLPMGGGKGGSDFDPKGKSEGEVMRFCQALMTELYRHLGPDTDVPAGDIGVGGREVGFMAGMMRKLSNNSSCVFTGKGLSFGGSLIRPEATGYGLVYFTEAMLKRHGLGFEGMRVAVSGSGNVAQYAIEKAMAFGARVVTASDSSGTVVDESGFTPEKLARLCEIQASRDGRVADYAREFGLTYLEGQQPWSVPVDIALPCATQNELDVDAARVLIANGVKAVAEGANMPTTIEATDLFLEAGVLFAPGKAANAGGVATSGLEMAQNAARLSWKAEKVDARLHHIMLDIHHACVEYGGDNKHTNYVQGANIAGFVKVADAMLAQGVI,seq_56c6040b7bba430e,326.6667,2.514104865288594,s^(-1),wildtype,SABIO,,6.0 +fold1_WT_idx000784,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,784,1.1.1.146,Cavia porcellus,nadph,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MGKHIRILKNQYLQFMSKRCIQSKAAFNICGKINVENPIVELDGDEMTRIIWKDIKEKLILPYVNLKIKYFDLSIENRDKTNDQVTIEAAEEIKKTSVGIKCATITPDAARVKEFNLKEMWKSPNGTIRNILDGTVFRTPILIKNIPKLVPNWKKPIVIGRHAYADQYKQKSLKIEKSGKFEIVFTPDDNSQVLRETVFHFKSPGVCLGMYNTEESIRNFALSCFQYALDLKMPVYMSTKSTILKIYDGLFKDIFDEIYEKQFKKSFEQHNLWYEHKLIDDMVAQVLKSEGGFLWACKNYDGDIQSDAVAQGYGSLGLMSSVLLCPDGVTCVSEAAHGTVTRHYRAYQKGEKTSTNPIASIFAWTKGLEHRAKLDKNDNLKQFCYALEKACIETVEDGLMSKDLAGCIKGIKNVTEKDYIFTQDLINAINEKLKLKILQNQSKNDPQATSYKLKNDNWNFYAPQEHST,seq_76db4f847c9862ac,138.0,2.1398790864012365,s^(-1),wildtype,SABIO,,6.0 +fold1_WT_idx000789,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,789,1.1.1.149,Homo sapiens,nadph,O=C(O)CCC(=O)C(=O)O,MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGRHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL,seq_44507388c11bef43,4.9,0.6901960800285137,s^(-1),wildtype,SABIO,,4.0 +fold1_MD_idx000795,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,795,1.1.1.149,Homo sapiens,nadp+,CC(C)[C@H](N)C(=O)O,MTDVTGAPADVLHTLFHSDQGGHEQVVLCQDRASGLKAVIALHSTALGPALGGTRFYPYANEAEAVADALNLARGMSYKNAMAGLEHGGGKAVIIGDPEQIKSEELLLAYGRFVASLGGRYVTACDVGTYVADMDVVARECRWTTGRSPENGGAGDSSVLTSFGVYQGMRAAAQHLWGDPTLRDRTVGIAGVGKVGHHLVEHLLAEGAHVVVTDVRKDVVRSLTERHPSVVAVADTDALIRVENLDIYAPSALGGALNDETVPVLTAKVVCGAANNQLAHPGVEKDLADRGILYAPDYVVNAGGVIQVADELHGFDFDRCKAKAAKIYDTTLAIFARAKEDGIPPAAAADRIAEQRMAEARARR,seq_661ac7a557dea01a,6.09,0.7846172926328754,s^(-1),wildtype,SABIO,,4.0 +fold1_MD_idx000798,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,798,1.1.1.149,Homo sapiens,nadph,O=O,MKRHYEAVVIGGGIIGSAIAYYLAKENKNTALFESGTMGGRTTSAAAGMLGAHAECEERDAFFDFAMHSQRLYKGLGEELYALSGVDIRQHNGGMFKLAFSEEDVLQLRQMDDLDSVSWYSKEEVLEKEPYASGDIFGASFIQDDVHVEPYFVCKAYVKAAKMLGAEIFEHTPVLHVERDGEALFIKTPSGDVWANHVVVASGVWSGMFFKQLGLNNAFLPVKGECLSVWNDDIPLTKTLYHDFCYIVPRKSGRLVVGATMKPGDWSETPDLGGLESVMKKAKTMLPAIQNMKVDRFWAGLRPGTKDGKPYIGRHPEDSRILFAAGHFRNGILLAPATGALISDLIMNKEVNQDWLHAFRIDRKEAVQI,seq_1af8885998b3af7f,0.78,-0.1079053973095195,s^(-1),wildtype,SABIO,,3.0 +fold1_WT_idx000803,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,803,1.1.1.149,Homo sapiens,20alpha-hydroxy-4-pregnen-3-one,O=C(O)CC(C(=O)O)C(O)C(=O)O,MSMLSRRLFSTSRLAAFSKIKVKQPVVELDGDEMTRIIWDKIKKKLILPYLDVDLKYYDLSVESRDATSDKITQDAAEAIKKYGVGIKCATITPDEARVKEFNLHKMWKSPNGTIRNILGGTVFREPIVIPRIPRLVPRWEKPIIIGRHAHGDQYKATDTLIPGPGSLELVYKPSDPTTAQPQTLKVYDYKGSGVAMAMYNTDESIEGFAHSSFKLAIDKKLNLFLSTKNTILKKYDGRFKDIFQEVYEAQYKSKFEQLGIHYEHRLIDDMVAQMIKSKGGFIMALKNYDGDVQSDIVAQGFGSLGLMTSILVTPDGKTFESEAAHGTVTRHYRKYQKGEETSTNSIASIFAWSRGLLKRGELDNTPALCKFANILESATLNTVQQDGIMTKDLALACGNNERSAYVTTEEFLDAVEKRLQKEIKSIE,seq_b7e955b362d0ef1e,26.3,1.4199557484897578,s^(-1),wildtype,SABIO,,5.0 +fold1_MD_idx000813,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,813,1.1.1.153,Rattus norvegicus,sepiapterin,CSCC[C@@H](N)C(=O)O,MRVVVIGAGVIGLSTALCIHERYHSVLQPLDVKVYADRFTPFTTTDVAAGLWQPYTSEPSNPQEANWNQQTFNYLLSHIGSPNAANMGLTPVSGYNLFREAVPDPYWKDMVLGFRKLTPRELDMFPDYRYGWFNTSLILEGRKYLQWLTERLTERGVKFFLRKVESFEEVARGGADVIINCTGVWAGVLQPDPLLQPGRGQIIKVDAPWLKNFIITHDLERGIFNSPYIIPGLQAVTLGGTFQVGNWNEINNIQDHNTIWEGCCRLEPTLKDAKIVGEYTGFRPVRPQVRLEREQLRFGSSNTEVIHNYGHGGYGLTIHWGCALEVAKLFGKVLEERNLLTMPPSHL,seq_e0894cd72da164e7,92.0,1.9637878273455556,s^(-1),wildtype,SABIO,,5.0 +fold1_MD_idx000821,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,821,1.1.1.153,Rattus norvegicus,nadph,C[C@@H](N)C(=O)O,MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTRDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL,seq_d20e07b867aecbab,10.5,1.021189299069938,s^(-1),wildtype,SABIO,,5.0 +fold1_WT_idx000822,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,822,1.1.1.156,Trichoderma reesei,l-glyceraldehyde,O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MAQADIALIGLAVMGQNLILNMNDHGFVVCAFNRTVSKVDDFLANEAKGTKVLGAHSLEEMVSKLKKPRRIILLVKAGQAVDNFIEKLVPLLDIGDIIIDGGNSEYRDTMRRCRDLKDKGILFVGSGVSGGEDGARYGPSLMPGGNKEAWPHIKAIFQGIAAKVGTGEPCCDWVGDDGAGHFVKMVHNGIEYGDMQLICEAYHLMKDVLGLGHKEMAKAFEEWNKTELDSFLIEITASILKFQDADGKHLLPKIRDSAGQKGTGKWTAISALEYGVPVTLIGEAVFARCLSSLKDERIQASKKLKGPQNIPFEGDKKSFLEDIRKALYASKIISYAQGFMLLRQAATEFGWTLNYGGIALMWRGGCIIRSVFLGKIKDAFDRNPGLQNLLLDDFFKSAVENCQDSWRRAISTGVQAGIPMPCFTTALSFYDGYRHAMLPANLIQAQRDYFGAHTYELLAKPGQFIHTNWTGHGGSVSSSSYNA,seq_34cf0b2e9f223357,21.0,1.3222192947339193,s^(-1),wildtype,SABIO,,5.0 +fold1_WT_idx000823,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,823,1.1.1.156,Trichoderma reesei,nadph,O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MAQADIALIGLAVMGQNLILNMNDHGFVVCAFNRTVSKVDDFLANEAKGTKVVGAQSLKEMVSKLKKPRRIILLVKAGQAVDDFIEKLVPLLDTGDIIIDGGNSEYRDTTRRCRDLKAKGILFVGSGVSGGEEGARYGPSLMPGGNKEAWPHIKTIFQGIAAKVGTGEPCCDWVGDEGAGHFVKMVHNGIEYGDMQLICEAYHLMKDVLGMAQDEMAQAFEDWNKTELDSFLIEITANILKFQDTDGKHLLPKIRDSAGQKGTGKWTAISALEYGVPVTLIGEAVFARCLSSLKDERIQASKKLKGPQKFQFDGDKKSFLEDIRKALYASKIISYAQGFMLLRQAATEFGWTLNYGGIALMWRGGCIIRSVFLGKIKDAFDRNPELQNLLLDDFFKSAVENCQDSWRRAVSTGVQAGIPMPCFTTALSFYDGYRHEMLPASLIQAQRDYFGAHTYELLAKPGQFIHTNWTGHGGTVSSSSYNA,seq_4a06ce8022e67569,47.15,1.6734816970733473,s^(-1),wildtype,SABIO,,5.0 +fold1_MD_idx000824,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,824,1.1.1.156,Trichoderma reesei,dimethylglyoxal,C[C@@H](N)C(=O)O,MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTFGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL,seq_eda42b06cdea5f27,125.0,2.096910013008056,s^(-1),wildtype,SABIO,,6.0 +fold1_WT_idx000825,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,825,1.1.1.156,Trichoderma reesei,nadp+,O=C(O)C[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MAQADIALIGLAVMGQNLILNMNDHGFVVCAFNRTVSKVDDFLANEAKGTKVLGAHSLEEMVSKLKKPRRIILLVKAGQAVDNFIEKLVPLLDIGDIIIDGGNSEYRDTMRRCRDLKDKGILFVGSGVSGGEDGARYGPSLMPGGNKEAWPHIKAIFQGIAAKVGTGEPCCDWVGDDGAGHFVKMVHNGIEYGDMQLICEAYHLMKDVLGLGHKEMAKAFEEWNKTELDSFLIEITASILKFQDADGKHLLPKIRDSAGQKGTGKWTAISALEYGVPVTLIGEAVFARCLSSLKDERIQASKKLKGPQNIPFEGDKKSFLEDIRKALYASKIISYAQGFMLLRQAATEFGWTLNYGGIALMWRGGCIIRSVFLGKIKDAFDRNPGLQNLLLDDFFKSAVENCQDSWRRAISTGVQAGIPMPCFTTALSFYDGYRHAMLPANLIQAQRDYFGAHTYELLAKPGQFIHTNWTGHGGSVSSSSYNA,seq_34cf0b2e9f223357,1.12,0.0492180226701816,s^(-1),wildtype,SABIO,,4.0 +fold1_WT_idx000827,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,827,1.1.1.17,Aspergillus fumigatus,nad+,O=C(O)C[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MSMDVGVVGLGVMGANLALNIAEKGFKVAVFNRTYSKSEEFMKANASAPFAGNLKAFETMEAFAASLKKPRKALILVQAGAATDSTTEQLKKVFEKGDILVDTGNAHFKDQGRRAQQLEAAGLRFLGMGISGGEEGARKGPAFFPGGTLSVWEEIRPIVEAAAAKADDGRPCVTMNGSGGAGSCVKMYHNSGEYAILQIWGEVFDILRAMGLNNDEVAAVLEDWKSKNFLKSYMLDISIAAARAKDKDGSYLTEHVMDRIGSKGTGLWSAQEALEIGVPAPSLNMAVVSRQFTMYKTERQANASNAPGITQSPGYTLKNKSPSGPEIKQLYDSVCIAIISCYAQMFQCLREMDKVHNFGLNLPATIATFRAGCILQGYLLKPMTEAFEKNPNISNLMCAFQTEIRAGLQNYRDMVALITSKLEVSIPVLSASLNYVTAMFTPTLKYGQLVSLQRDVFGRHGYERVDKDGRESFQWPELQ,seq_974a7fee076eaab2,0.29,-0.5376020021010439,s^(-1),wildtype,SABIO,,3.0 +fold1_MD_idx000827,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,827,1.1.1.17,Aspergillus fumigatus,nad+,NCCc1c[nH]c2ccc(O)cc12,MTDLEKPNLAGHMFDVGLIGGGISGLAAAKLLSEYKINVLVLEARDRVGGRTYTVRNEHVKWVDVGGAYVGPTQNRILRLSKELGIETYKVNVNERLVQYVKGKTYPFRGAFPPVWNPLAYLDYNNLWRTMDEMGKEIPVDAPWQARHAQEWDKMTMKDLIDKICWTKTAREFAYLFVNINVTSEPHEVSALWFLWYVRQCGGTARIFSVTNGGQERKFVGGSGQVSEQIMGLLGDKVKLSSPVTYIDQTDDNIIVETLNHEHYECKYVISAIPPILTAKIHFKPELPPERNQLIQRLPMGAVIKCMVYYKEAFWKKKDYCGCMIIEDEEAPIAITLDDTKPDGSLPAIMGFILARKADRQAKLHKDIRKRKICELYAKVLGSQEALYPVHYEEKNWCEEQFSGGCYTAYFPPGIMTQYGRVIRQPVGRIYFAGTETATQWSGYMEGAVEAGERAAREVLNALGKVAKKDIWVEEPESKDVPAIEITHTFLERNLPSVPGLLKITGVSTSVALLCFVLYKIKKLPC,seq_627dfe9c89c3347c,5e-06,-5.301029995663981,s^(-1),wildtype,SABIO,,1.0 +fold1_MD_idx000830,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,830,1.1.1.179,Sus scrofa,d-xylose,NCCc1ccccc1,MTDLEKPNLAGHMFDVGLIGGGISGLAAAKLLSEYKINVLVLEARDRVGGRTYTVRNEHVKWVDVGGAYVGPTQNRILRLSKELGIETYKVNVNERLVQYVKGKTYPFRGAFPPVWNPLAYLDYNNLWRTMDEMGKEIPVDAPWQARHAQEWDKMTMKDLIDKICWTKTAREFAYLFVNINVTSEPHEVSALWFLWYVRQCGGTARIFSVTNGGQERKFVGGSGQVSEQIMGLLGDKVKLSSPVTYIDQTDDNIIVETLNHEHYECKYVISAIPPILTAKIHFKPELPPERNQLIQRLPMGAVIKCMVYYKEAFWKKKDYCGCMIIEDEEAPIAITLDDTKPDGSLPAIMGFILARKADRQAKLHKDIRKRKICELYAKVLGSQEALYPVHYEEKNWCEEQYSGGCFTAYFPPGIMTQYGRVIRQPVGRIYFAGTETATQWSGYMEGAVEAGERAAREVLNALGKVAKKDIWVEEPESKDVPAIEITHTFLERNLPSVPGLLKITGVSTSVALLCFVLYKIKKLPC,seq_6bc75aa33c6a31ed,1.1667e-06,-5.9330408021328775,s^(-1),wildtype,SABIO,,1.0 +fold1_MD_idx000831,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,831,1.1.1.179,Sus scrofa,nadp+,NCCc1ccc(O)cc1,MTDLEKPNLAGHMFDVGLIGGGISGLAAAKLLSEYKINVLVLEARDRVGGRTYTVRNEHVKWVDVGGAYVGPTQNRILRLSKELGIETYKVNVNERLVQYVKGKTYPFRGAFPPVWNPLAYLDYNNLWRTMDEMGKEIPVDAPWQARHAQEWDKMTMKDLIDKICWTKTAREFAYLFVNINVTSEPHEVSALWFLWYVRQCGGTARIFSVTNGGQERKFVGGSGQVSEQIMGLLGDKVKLSSPVTYIDQTDDNIIVETLNHEHYECKYVISAIPPILTAKIHFKPELPPERNQLIQRLPMGAVIKCMVYYKEAFWKKKDYCGCMIIEDEEAPIAITLDDTKPDGSLPAIMGFILARKADRQAKLHKDIRKRKICELYAKVLGSQEALYPVHYEEKNWCEEQASGGCYTAYFPPGIMTQYGRVIRQPVGRIYFAGTETATQWSGYMEGAVEAGERAAREVLNALGKVAKKDIWVEEPESKDVPAIEITHTFLERNLPSVPGLLKITGVSTSVALLCFVLYKIKKLPC,seq_d5faca06bb64386a,3.333e-07,-6.47716468633947,s^(-1),wildtype,SABIO,,1.0 +fold1_WT_idx000844,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,844,1.1.1.179,Trichoderma reesei,d-ribose,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSEGPVKFEKNTVISVFGASGDLAKKKTFPALFGLFREGYLDPSTKIFGYARSKLSMEEDLKSRVLPHLKKPHGEADDSKVEQFFKMVSYISGNYDTDEGFDELRTQIEKFEKSANVDVPHRLFYLALPPSVFLTVAKQIKSRVYAENGITRVIVEKPFGHDLASARELQKNLGPLFKEEELYRIDHYLGKELVKNLLVLRFGNQFLNASWNRDNIQSVQISFKERFGTEGRGGYFDSIGIIRDVMQNHLLQIMTLLTMERPVSFDPESIRDEKVKVLKAVAPIDTDDVLLGQYGKSEDGSKPAYVDDDTVDKDSKCVTFAAMTFNIENERWEGVPIMMRAGKALNESKVEIRLQYKAVASGVFKDIPNNELVIRVQPDAAVYLKFNAKTPGLSNATQVTDLNLTYASRYQDFWIPEAYEVLIRDALLGDHSNFVRDDELDISWGIFTPLLKHIERPDGPTPEIYPYGSRGPKGLKEYMQKHKYVMPEKHPYAWPVTKPEDTKDN,seq_11f0f1251947c82f,202.4,2.3062105081677617,s^(-1),wildtype,SABIO,,6.0 +fold1_WT_idx000856,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,856,1.1.1.184,Homo sapiens,nadph,CC(=O)C(C)=O,MDPKYQRVELNDGHFMPVLGFGTYAPPEVPRNRAVEVTKLAIEAGFRHIDSAYLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCTFFQPQMVQPALESSLKKLQLDYVDLYLLHFPMALKPGETPLPKDENGKVIFDTVDLSATWEVMEKCKDAGLAKSIGVSNFNCRQLEMILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSKDIVLVAHSALGTQRHKLWVDPNSPVLLEDPVLCALAKKHKQTPALIALRYQLQRGVVVLAKSYNEQRIRENIQVFEFQLTSEDMKVLDGLNRNYRYVVMDFLMDHPDYPFSDEY,seq_112e3348a1c0407a,0.06666667,-1.1760912373409578,s^(-1),wildtype,SABIO,,2.0 +fold1_MD_idx000861,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,861,1.1.1.184,Homo sapiens,nadph,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPGRKSIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNSHSYCFEILERR,seq_d92660ec9e0a6e56,4.77,0.6785183790401139,s^(-1),wildtype,SABIO,,4.0 +fold1_MD_idx000863,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,863,1.1.1.184,Homo sapiens,nadph,N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2,MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPGRKNIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNAHSYCFEILERR,seq_7554da2b38e2179d,4.8,0.6812412373755872,s^(-1),wildtype,SABIO,,4.0 +fold1_WT_idx000863,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,863,1.1.1.184,Homo sapiens,nadph,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSSKLHCVKLNDGHFIPALGFGTYKPKEVPKSKSLEAAHLAIDVGYRHIDTASAYQVEEEIGQAIQSKIKAGVVKREDMFITTKLWCSCFRTEMVRPALEKSLKNLQLDYVDLFLIHYPVPIKSSVDESPLDEKGKFLLDTVDFCDTWEMLEKCKDAGLVKSIGVSNFNHKQLERLLNKPGLKYKPVCNQVECHLYLNQSKLLDYCKSKDIVLVAYGALGTQRYKEWVDQNSPVLLDDPILCDVAKKNKRSPALIALRYLFQRGVVPLAQSFKENEMRENLQVFEFQLSPEDMKTLDGLNKNFRYLSAEFLADHPEYPFSEEY,seq_7387819660421880,0.75,-0.1249387366082999,s^(-1),wildtype,SABIO,,3.0 +fold1_MD_idx000867,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,867,1.1.1.184,Homo sapiens,nadph,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPGRKNIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNTHSYCFEILERR,seq_fefa46e9f5bc3d11,8.22,0.9148718175400504,s^(-1),wildtype,SABIO,,4.0 +fold1_MD_idx000876,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,876,1.1.1.184,Homo sapiens,nadph,N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2,MNQQKSLTLIVALTTSYGIGRSNSLPWKLKKEISYFQRVTSFVPTFDSFESMNVVLMGRKTWESIPLQFRPLKGRINVVITRNESLDLGNGIHSAKSLDHALELLYRTYGSESSVQINRIFVIGGAQLYKAAMDHPKLDRIMATIIYKDIHCDVFFPLKFRDKEWSSVWKKEKHSDLESWVGTKVPHGKINEDGFDYEFEMWTRDL,seq_2533c9bcd75da2f9,37.0,1.568201724066995,s^(-1),wildtype,SABIO,,5.0 +fold1_MD_idx000880,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,880,1.1.1.184,Homo sapiens,nadph,CN(C)CC(=O)O,MASTPRIVIIGAGIVGTNLADELVTRGWNNITVLDQGPLNMPGGSTSHAPGLVFQTNPSKTMASFAKYTVEKLLSLTEDGVSCFNQVGGLEVATTETRLADLKRKLGYAAAWGIEGRLLSPAECQELYPLLDGENILGGLHVPSDGLASAARAVQLLIKRTESAGVTYRGSTTVTGIEQSGGRVTGVQTADGVIPADIVVSCAGFWGAKIGAMIGMAVPLLPLAQQYVKTTPVPAQQGRNDQPNGARLPILRHQDQDLYYREHGDRYGIGSYAHRPMPVDVDTLGAYAPETVSEHHMPSRLDFTLEDFLPAWEATKQLLPALADSEIEDGFNGIFSFTPDGGPLLGESKELDGFYVAEAVWVTHSAGVAKAMAELLTTGRSETDLGECDITRFEDVQLTPEYVSETSQQNFVEIYDVLHPLQPRLSPRNLRVSPFHARHKELGAFFLEAGGWERPYWFEANAALLKEMPAEWLPPARDAWSGMFSSPIAAAEAWKTRTAVAMYDMTPLKRLEVSGPGALKLLQELTTADLAKKPGAVTYTLLLDHAGGVRSDITVARLSEDTFQLGANGNIDTAYFERAARHQTQSGSATDWVQVRDTTGGTCCIGLWGPLARDLVSKVSDDDFTNDGLKYFRAKNVVIGGIPVTAMRLSYVGELGWELYTSADNGQRLWDALWQAGQPFGVIAAGRAAFSSLRLEKGYRSWGTDMTTEHDPFEAGLGFAVKMAKESFIGKGALEGRTEEASARRLRCLTIDDGRSIVLGKEPVFYKEQAVGYVTSAAYGYTVAKPIAYSYLPGTVSVGDSVDIEYFGRRITATVTEDPLYDPKMTRLRG,seq_cff35a90e412e507,13.6,1.1335389083702174,s^(-1),wildtype,SABIO,,5.0 +fold1_WT_idx000887,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,887,1.1.1.184,Homo sapiens,nadph,C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12,MNSKQQTVRLSDGHFIPVLGFGTYAPREVPKSKALEATKIAIDAGFRHIDSAAVYQNEKEVGLAIRSKIADGTVKREDIFYTSKVWCTFNHPERVQVCLEQSLKQLQLEYVDLYLIHFPMALKPEEDLKAKDENEKLLFDVVDICDTWKAMEKCKDAGLAKSIGVSNFNRRQLEKILNKPGLKHRPVCNQVECHPYLNQRKLLDFCKSKDIVLVAYSALGSHRETRCVDKSLPVLLADPVLCAIAKKYNWTPALIALRYQLERGVVVLAKSFTEKRIKENMQVFEFQLTSEDMKVLDGLNKNIRYMSGSRFQGHPDFPFLDEY,seq_9beffca0770cef69,0.13,-0.8860566476931633,s^(-1),wildtype,SABIO,,3.0 +fold1_MD_idx000891,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,891,1.1.1.184,Homo sapiens,nadph,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,STPAITLENPDIKYPLRLIDKEVVNHDTRRFRFALPSPEHILGLPVGQHIYLSARIDGNLVIAPYTPVSSDDDKGFVDLVIKVYFKDTHPKFPAGGKMSQYLESMKIGDTIEFRGPNGLLVYQGKGKFAIRPDKKSSPVIKTVKSVGMIAGGTGITPMLQVIRAIMKDPDDHTVCHLLFANQTEKDILLRPELEELRNEHSARFKLWYTVDRAPEAWDYSQGFVNEEMIRDHLPPPEEEPLVLMCGPPPMIQYACLPNLERVGHPKERCFAF,seq_212ec042baece411,403.0,2.6053050461411096,s^(-1),wildtype,SABIO,,6.0 +fold1_WT_idx000893,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,893,1.1.1.184,Homo sapiens,nadph,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O,MNSKQQTVRLSDGHFIPVLGFGTYAPREVPKSKALEATKIAIDAGFRHIDSAAVYQNEKEVGLAIRSKIADGTVKREDIFYTSKVWCTFNHPERVQVCLEQSLKQLQLEYVDLYLIHFPMALKPEEDLKAKDENEKLLFDVVDICDTWKAMEKCKDAGLAKSIGVSNFNRRQLEKILNKPGLKHRPVCNQVECHPYLNQRKLLDFCKSKDIVLVAYSALGSHRETRCVDKSLPVLLADPVLCAIAKKYNWTPALIALRYQLERGVVVLAKSFTEKRIKENMQVFEFQLTSEDMKVLDGLNKNIRYMSGSRFQGHPDFPFLDEY,seq_9beffca0770cef69,0.375,-0.4259687322722811,s^(-1),wildtype,SABIO,,3.0 +fold1_WT_idx000895,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,895,1.1.1.184,Homo sapiens,nadph,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,MDSKHQCVKLNDGHFMPVLGFGTYAPPEVPRSKALEVTKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSTFHRPELVRPALENSLKKAQLDYVDLYLIHSPMSLKPGEELSPTDENGKVIFDIVDLCTTWEAMEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNRSKLLDFCKSKDIVLVAYSALGSQRDKRWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTAEDMKAIDGLDRNLHYFNSDSFASHPNYPYSDEY,seq_b2bd51a004a23e53,0.0027,-2.5686362358410126,s^(-1),wildtype,SABIO,,1.0 +fold1_WT_idx000901,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,901,1.1.1.184,Homo sapiens,nadph,OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,MAPLKLNSRNLSQIAAAGGALVKIPTYQRGRAVKEGIVHIGVGGFHRAHLAVYIDQLMQKHGVNDYAICGVGLQPFDSAMRDALASQDHLYTLIERSAKGSFAHVIGSINSYLFAPDNREAVIAKMAHPDTKIVSLTITESGYYYNENTHELQSEHPDIQFDLDPANEKAPRTTFGFLYAGLTRRYQQGLKPFTVMSCDNMQKNGSITRHMLESFARLRNPEVAEWIAEEGAFPNAMVDRITPQTSETDKTALAEKFGIVDSWPVVTEPFTQWVIEDQFSDGRPPFEKVGVQVVKDVHAVEQFEKHKLRLLNGSHSALGYPGQLAGFQYVHEVMANPLFRKFVWQMMQEEVKPLLPEIPGVDIDEYCNTLIERFTNPTIMDQLPRICLNASGKIPQFIMPSIAEAIWETGPFRRLCFVAAAWFHYIKGVDDRGKPFEVVDPMREELQAKARAGGNDPSELLSIKSLFGDDLRNDERFLREITTAMNDIARDGIMKTLPKYIN,seq_5d5d4ab60198ecc5,212.0,2.326335860928752,s^(-1),wildtype,SABIO,,6.0 +fold1_MD_idx000903,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,903,1.1.1.184,Homo sapiens,nadph,O=C1C(=O)c2ccccc2-c2ccccc21,MATGQKLMRAVRVFEFGGPEVLKLRSDIAVPIPKDHQVLIKVHACGVNPVETYIRSGTASRKPLLPYTPGSDVAGVIEAVGDNASAFKKGDRVFTSSTISGGYAEYALAADHTVYKLPEKLDFKQGAAIGIPYFTAYRALIHSACVKAGESVLVHGASGGVGLAACQIARAYGLKILGTAGTEEGQKIVLQNGAHEVFNHREVNYIDKIKKYVGEKGIDIIIEMLANVNLSKDLSLLSHGGRVIVVGSRGTIEINPRDTMAKESSIIGVTLFSSTKEEFQQYAAALQAGMEIGWLKPVIGSQYPLEKVAEAHENIIHGSGATGKMILLL,seq_5826c308e1d9020f,1.7,0.2304489213782739,s^(-1),wildtype,SABIO,,4.0 +fold1_WT_idx000909,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,909,1.1.1.184,Homo sapiens,nadph,OC1OC[C@@H](O)[C@@H](O)[C@H]1O,MSSGRTVTLNTGYKIPQIGYGTWQAAPGEVGAGVFEALKVGYRHLDLAKVYGNQKEVGEGIKKALAEVPGLKREDIFITSKLWNNSHKPEDVEPALDDTLAELGLDYLDLYLIHWPVAFAPGADLFPKSEDGSEVQLNQNVSIVQTWKAMTELPKSKVRSVGVSNFTIEHLDAVIEATGVVPAVNQIERHPRLPNQPLIDYCAKKGIIITAYSAFGNNTKGLPLLVSSDEVKAVADNLSKKQGKTVTPAQVILAWSQIGGHTVIPKSVTKARIAENFQEVELDDEAIAALNKLGEKPQRFNIPYTYKPRWNINLFNTEEEKAAAHTAVIKL,seq_cf6fbd7b1749c690,5.8,0.7634279935629373,s^(-1),wildtype,SABIO,,4.0 +fold1_WT_idx000916,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,916,1.1.1.184,Homo sapiens,nadph,O=C([O-])C[C@H](O)C(=O)[O-],MGLSTVYSPAGPRLVPAPLGRCRSAQPRRPRRAPLATVRCSVDATKQAQDGVATAVATEAPASRKECFGVFCTTYDLKAEDKTKSWRKLVNVAVSGAAGMISNHLLFKLASGEVFGQDQPIALKLLGSERSFQALEGVAMELEDSLYPLLREVSIGIDPYVVFQDVDWALLIGAKPRGPGMERAALLDINGQIFADQGKALNAVASRNDEVLVVGNPCNTNALICLKNAPNIPAKNFHALTRLDENRAKCQLALKAGVFYDKVSNVTIWGNHSTTQVPDFLNAKIDGRPVKEVIKDTKWLEEEFTLTVQKRGGVLIQKWGRSSAASTAVSIVDAIRSLVTPTPEGDWFSTGVYTTGNPYGIAEDIVFSMPCRSKGDGDYELASDVLMDDFLWERIKKSEAELLAEKKCVAHLTGEGNAFCDLPEDTMLPGEV,seq_5c080eb1e7732ab6,2.9,0.4623979978989561,s^(-1),wildtype,SABIO,,4.0 +fold1_WT_idx000922,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,922,1.1.1.184,Homo sapiens,nadph,[Mg+2],MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKEAIAEKRASWRKATENGFKVGTYEELIPQADLVINLTPDKQHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG,seq_b11eb93d37392ca7,2.231,0.3484995702838377,s^(-1),wildtype,SABIO,,4.0 +fold1_WT_idx000925,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,925,1.1.1.184,Homo sapiens,nadph,CC(=O)C(=O)[O-],MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKEAIAEKRASWRKATENGFKVGTYEELIPQADLVINLTPDKQHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG,seq_b11eb93d37392ca7,0.021,-1.6777807052660807,s^(-1),wildtype,SABIO,,2.0 +fold1_MD_idx000935,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,935,1.1.1.184,Homo sapiens,nadph,O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1,MLEQPYLDLAKKVLDEGHFKPDQTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV,seq_d385a1b49b0dc77c,0.53,-0.2757241303992109,s^(-1),wildtype,SABIO,,3.0 +fold1_WT_idx000938,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,938,1.1.1.184,Homo sapiens,nadph,O=C(O)C(=O)COP(=O)(O)O,MAKVSLEKDKIKFLLVEGVHQKALESLRAAGYTNIEFHKGALDDEQLKESIRDAHFIGLRSRTHLTEDVINAAEKLVAIGCFCIGTNQVDLDAAAKRGIPVFNAPFSNTRSVAELVIGELLLLLRGVPEANAKAHRGVWNKLAAGSFEARGKKLGIIGYGHIGTQLGILAESLGMYVYFYDIENKLPLGNATQVQHLSDLLNMSDVVSLHVPENPSTKNMMGAKEISLMKPGSLLINASRGTVVDIPALCDALASKHLAGAAIDVFPTEPATNSDPFTSPLCEFDNVLLTPHIGGSTQEAQENIGLEVAGKLIKYSDNGSTLSAVNFPEVSLPLHGGRRLMHIHENRPGVLTALNKIFAEQGVNIAAQYLQTSAQMGYVVIDIEADEDVAEKALQAMKAIPGTIRARLLY,seq_f8c3e6b7dcb3cb68,0.55,-0.2596373105057561,s^(-1),wildtype,SABIO,,3.0 +fold1_MD_idx000938,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,938,1.1.1.184,Homo sapiens,nadph,N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21,MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRDLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV,seq_45db598929480ea8,1.9,0.2787536009528289,s^(-1),wildtype,SABIO,,4.0 +fold1_WT_idx000953,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,953,1.1.1.184,Homo sapiens,nadph,O=CCCC(=O)O,MPLVSLSFASSSSKAMALCSICPRIPLRFRPKPISPFLSKPQICLAYRVYSSLQSTTPSTRDELGTVSIGFLGMGIMGSPMAQNLIKAGCDVTVWNRTKSKCDPLVGLGAKYKSSPEEVTATCDLTFAMLADPESAIDVACGKNGAIFGISSGKGYVDVSTVDVASSILISKQIKDTGALFLEAPVSGSKKPAEDGQLIFLTAGDKPLYEKAAPFLDIMGKSKFYLGEVGNGAAMKLVVNMIMGSMMASFAEGILLSQKVGLDPNVLVEVVSQGAINAPMYSLKGPSMIKSVYPTAFPLKHQQKDMRLALGLAESVSQSTPIAAAANELYKVAKSYGLSDEDFSAVIEALKAAKSREA,seq_d4c8395d0bbab9cc,17.0,1.230448921378274,s^(-1),wildtype,SABIO,,5.0 +fold1_MD_idx000957,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,957,1.1.1.184,Homo sapiens,nadph,[Mg+2],MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCNTLYQFYVNDGKLSLQLYQRSADIFLGVPFDIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV,seq_1a99834860590df9,0.33,-0.4814860601221125,s^(-1),wildtype,SABIO,,3.0 +fold1_MD_idx000960,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,960,1.1.1.184,Homo sapiens,nadph,N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21,MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIHDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV,seq_98a1fd7a2a50c872,0.28,-0.5528419686577808,s^(-1),wildtype,SABIO,V244M,3.0 +fold1_WT_idx000963,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,963,1.1.1.184,Homo sapiens,4-oxonon-2-enal,O=O,MFLDTTPFRADEPYDVFIAGSGPIGATFAKLCVDANLRVCMVEIGAADSFTSKPMKGDPNAPRSVQFGPGQVPIPGYHKKNEIEYQKDIDRFVNVIKGALSTCSIPTSNNHIATLDPSVVSNSLDKPFISLGKNPAQNPFVNLGAEAVTRGVGGMSTHWTCATPEFFAPADFNAPHRERPKLSTDAAEDARIWKDLYAQAKEIIGTSTTEFDHSIRHNLVLRKYNDIFQKENVIREFSPLPLACHRLTDPDYVEWHATDRILEELFTDPVKRGRFTLLTNHRCTKLVFKHYRPGEENEVDYALVEDLLPHMQNPGNPASVKKIYARSYVVACGAVATAQVLANSHIPPDDVVIPFPGGEKGSGGGERDATIPTPLMPMLGKYITEQPMTFCQVVLDSSLMEVVRNPPWPGLDWWKEKVARHVEAFPNDPIPIPFRDPEPQVTIKFTEEHPWHVQIHRDAFSYGAVAENMDTRVIVDYRFFGYTEPQEANELVFQQHYRDAYDMPQPTFKFTMSQDDRARARRMMDDMCNIALKIGGYLPGSEPQFMTPGLALHLAGTTRCGLDTQKTVGNTHCKVHNFNNLYVGGNGVIETGFAANPTLTSICYAIRASNDIIAKFGRHRG,seq_127c07bcd2b3e3f6,123.45,2.091491094267951,s^(-1),wildtype,SABIO,,6.0 +fold1_WT_idx000964,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,964,1.1.1.184,Homo sapiens,4-oxonon-2-enal,OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,MFLDTTPFRADEPYDVFIAGSGPIGATFAKLCVDANLRVCMVEIGAADSFTSKPMKGDPNAPRSVQFGPGQVPIPGYHKKNEIEYQKDIDRFVNVIKGALSTCSIPTSNNHIATLDPSVVSNSLDKPFISLGKNPAQNPFVNLGAEAVTRGVGGMSTHWTCATPEFFAPADFNAPHRERPKLSTDAAEDARIWKDLYAQAKEIIGTSTTEFDHSIRHNLVLRKYNDIFQKENVIREFSPLPLACHRLTDPDYVEWHATDRILEELFTDPVKRGRFTLLTNHRCTKLVFKHYRPGEENEVDYALVEDLLPHMQNPGNPASVKKIYARSYVVACGAVATAQVLANSHIPPDDVVIPFPGGEKGSGGGERDATIPTPLMPMLGKYITEQPMTFCQVVLDSSLMEVVRNPPWPGLDWWKEKVARHVEAFPNDPIPIPFRDPEPQVTIKFTEEHPWHVQIHRDAFSYGAVAENMDTRVIVDYRFFGYTEPQEANELVFQQHYRDAYDMPQPTFKFTMSQDDRARARRMMDDMCNIALKIGGYLPGSEPQFMTPGLALHLAGTTRCGLDTQKTVGNTHCKVHNFNNLYVGGNGVIETGFAANPTLTSICYAIRASNDIIAKFGRHRG,seq_127c07bcd2b3e3f6,101.3,2.0056094453602804,s^(-1),wildtype,SABIO,,6.0 +fold1_WT_idx000966,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,966,1.1.1.184,Homo sapiens,menadione,OCC1(O)OC[C@H](O)[C@@H](O)[C@@H]1O,MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ,seq_3898336aab26c3bd,53.0,1.7242758696007892,s^(-1),wildtype,SABIO,,5.0 +fold1_WT_idx000983,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,983,1.1.1.184,Homo sapiens,menadione,C=CCc1ccc(O)c(OC)c1,MSKTQEFRPLTLPPKLSLSDFNEFIQDIIRIVGSENVEVISSKDQIVDGSYMKPTHTHDPHHVMDQDYFLASAIVAPRNVADVQSIVGLANKFSFPLWPISIGRNSGYGGAAPRVSGSVVLDMGKNMNRVLEVNVEGAYCVVEPGVTYHDLHNYLEANNLRDKLWLDVPDLGGGSVLGNAVERGVGYTPYGDHWMMHSGMEVVLANGELLRTGMGALPDPKRPETMGLKPEDQPWSKIAHLFPYGFGPYIDGLFSQSNMGIVTKIGIWLMPNPRGYQSYLITLPKDGDLKQAVDIIRPLRLGMALQNVPTIRHILLDAAVLGDKRSYSSRTEPLSDEELDKIAKQLNLGRWNFYGALYGPEPIRRVLWETIKDAFSAIPGVKFYFPEDTPENSVLRVRDKTMQGIPTYDELKWIDWLPNGAHLFFSPIAKVSGEDAMMQYAVTKKRCQEAGLDFIGTFTVGMREMHHIVCIVFNKKDLIQKRKVQWLMRTLIDDCAANGWGEYRTHLAFMDQIMETYNWNNSSFLRFNEVLKNAVDPNGIIAPGKSGVWPSQYSHVTWKL,seq_47aece6eef1af13f,39.0,1.591064607026499,s^(-1),wildtype,SABIO,,5.0 +fold1_MD_idx000990,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,990,1.1.1.184,Homo sapiens,menadione,N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21,MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAM,seq_12d51411c8665a38,0.65,-0.1870866433571444,s^(-1),wildtype,SABIO,,3.0 +fold1_WT_idx000990,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,990,1.1.1.184,Homo sapiens,menadione,OCc1cccc(F)c1,MSFGALRQLLLIACLALPSLAATNLPTADFDYVVVGAGNAGNVVAARLTEDPDVSVLVLEAGVSDENVLGAEAPLLAPGLVPNSIFDWNYTTTAQAGYNGRSIAYPRGRMLGGSSSVHYMVMMRGSTEDFDRYAAVTGDEGWNWDNIQQFVRKNEMVVPPADNHNTSGEFIPAVHGTNGSVSISLPGFPTPLDDRVLATTQEQSEEFFFNPDMGTGHPLGISWSIASVGNGQRSSSSTAYLRPAQSRPNLSVLINAQVTKLVNSGTTNGLPAFRCVEYAEQEGAPTTTVCAKKEVVLSAGSVGTPILLQLSGIGDENDLSSVGIDTIVNNPSVGRNLSDHLLLPAAFFVNSNQTFDNIFRDSSEFNVDLDQWTNTRTGPLTALIANHLAWLRLPSNSSIFQTFPDPAAGPNSAHWETIFSNQWFHPAIPRPDTGSFMSVTNALISPVARGDIKLATSNPFDKPLINPQYLSTEFDIFTMIQAVKSNLRFLSGQAWADFVIRPFDPRLRDPTDDAAIESYIRDNANTIFHPVGTASMSPRGASWGVVDPDLKVKGVDGLRIVDGSILPFAPNAHTQGPIYLVGKQGADLIKADQ,seq_1b50669e2732c1cb,6.0,0.7781512503836436,s^(-1),wildtype,SABIO,,4.0 +fold1_MD_idx000995,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,995,1.1.1.184,Homo sapiens,menadione,N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21,MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAW,seq_5abb48f3ec72e03a,0.05,-1.3010299956639813,s^(-1),wildtype,SABIO,,2.0 +fold1_MD_idx001003,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1003,1.1.1.184,Homo sapiens,menadione,N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2,MLKREMNIADYDAELWQAMEQEKVRQEEHIELIASENYTSPRVMQAQGSQLTNKFAEGYPGKRYYGGCEYVDIVEQLAIDRAKELFGADYANVQPHSGSQANFAVYTALLEPGDTVLGMNLAHGGHLTHGSPVNFSGKLYNIVPYGIDATGHIDYADLEKQAKEHKPKMIIGGFSAYSGVVDWAKMREIADSIGAYLFVDMAHVAGLVAAGVYPNPVPHAHVVTTTTHKTLAGPRGGLILAKGGSEELYKKLNSAVFPGGQGGPLMHVIAGKAVALKEAMEPEFKTYQQQVAKNAKAMVEVFLERGYKVVSGGTDNHLFLVDLVDKNLTGKEADAALGRANITVNKNSVPNDPKSPFVTSGIRVGTPAITRRGFKEAEAKELAGWMCDVLDSINDEAVIERIKGKVLDICARYPVYA,seq_8371e1b1a93c737c,3.0,0.4771212547196624,s^(-1),wildtype,BRENDA,,4.0 +fold1_WT_idx001003,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1003,1.1.1.184,Homo sapiens,menadione,O=O,MSQNLFNVEDYRKLRQKRLPKMVYDYLEGGAEDEYGVKHNRDVFQQWRFKPKRLVDVSRRSLQAEVLGKRQSMPLLIGPTGLNGALWPKGDLALARAATKAGIPFVLSTASNMSIEDLARQCDGDLWFQLYVIHREIAQGMVLKALHTGYTTLVLTTDVAVNGYRERDLHNRFKIPMSYSAKVVLDGCLHPRWSLDFVRHGMPQLANFVSSQTSSLEMQAALMSRQMDASFNWEALRWLRDLWPHKLLVKGLLSAEDADRCIAEGADGVILSNHGGRQLDCAISPMEVLAQSVAKTGKPVLIDSGFRRGSDIVKALALGAEAVLLGRATLYGLAARGETGVDEVLTLLKADIDRTLAQIGCPDITSLSPDYLQNEGVTNTAPVDHLIGKGTHA,seq_78e02ddde56b7192,1.2,0.0791812460476248,s^(-1),wildtype,BRENDA,,4.0 +fold1_MD_idx001015,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1015,1.1.1.184,Homo sapiens,4-benzoylpyridine,O=C(O)CCC(=O)C(=O)O,MTVNPITHYIGSFIDEFALSGITDAVVCPGSRSTPLAVLCAAHPDISVHVQIDERSAGFFALGLAKAKQRPVLLICTSGTAAANFYPAVVEAHYSRVPIIVLTADRPHELREVGAPQAINQHFLFGNFVKFFTDSALPEESPQMLRYIRTLASRAAGEAQKRPMGPVHVNVPLREPLMPDLSDEPFGRMRTGRHVSVKTGTQSVDRESLSDVAEMLAEAEKGMIVCGELHSDADKENIIALSKALQYPILADPLSNLRNGVHDKSTVIDAYDSFLKDDELKRKLRPDVVIRFGPMPVSKPVFLWLKDDPTIQQIVIDEDGGWRDPTQASAHMIHCNASVFAEEIMAGLTAATRSSEWLEKWQFVNGRFREHLQTISSEDVSFEGNLYRILQHLVPENSSLFVGNSMPIADVDTFFEKQDRPFRIYSNRGANGIDGVVSSAMGVCEGTKAPVTLVIGDLSFYHDLNGLLAAKKLGIPLTVILVNNDGGGIFSFLPQASEKTHFEDLFGTPTGLDFKHAAALYGGTYSCPASWDEFKTAYAPQADKPGLHLIEIKTDRQSRVQLHRDMLNEAVREVKKQWEL,seq_c2c565b17a547829,0.05,-1.3010299956639813,s^(-1),wildtype,BRENDA,,2.0 +fold1_WT_idx001020,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1020,1.1.1.184,Homo sapiens,p-nitrobenzaldehyde,COc1cccc(OC)c1O,MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDPHK,seq_d4ec02f77a900bb9,36.0,1.5563025007672873,s^(-1),wildtype,SABIO,,5.0 +fold1_MD_idx001020,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1020,1.1.1.184,Homo sapiens,p-nitrobenzaldehyde,O=C(O)CCC(=O)C(=O)O,MTVNPITHYIGSFIDEFALSGITDAVVCPGSRSTPLAVLCAAHPDISVHVQIDERSAGFFALGLAKAKQRPVLLICTSGTAAANFYPAVVEAHYSRVPIIVLTADRPHELREVGAPQAINQHFLFGNFVKFFTDSALPEESPQMLRYIRTLASRAAGEAQKRPMGPVHVNVPLREPLMPDLSDEPFGRMRTGRHVSVKTGTQSVDRESLSDVAEMLAEAEKGMIVCGELHSDADKENIIALSKALQYPILADPLSNLRNGVHDKSTVIDAYDSFLKDDELKRKLRPDVVIRFGPMPVSKPVFLWLKDDPTIQQIVIDEDGGWRDPTQASAHMIHCNASVFAEEIMAGLTAATRSSEWLEKWQFVNGRFREHLQTISSEDVSFEGNLYRILQHLVPENSSLFVGNSMPIRDVDTFFEKQDRPFRIYSNRGANGIDGVVSSAMGVCEGTKAPVTLVIGDLSFYHDLNGLLAAKKLGIPLTVILVNNDGGGIFSFAPQASEKTHFEDLFGTPTGLDFKHAAALYGGTYSCPASWDEFKTAYAPQADKPGLHLIEIKTDRQSRVQLHRDMLNEAVREVKKQWEL,seq_a57cd17c297b4ce8,0.166667,-0.7781503817955484,s^(-1),wildtype,SABIO,,3.0 +fold1_MD_idx001024,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1024,1.1.1.184,Homo sapiens,menadione,N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1O,MLNNAMSVVILAAGKGTRMYSDLPAVLHTLAGKAMVQHVIDAANELGAAHVHLVYGHGGDLLKQALKDDNLNWVLQAEQLGTGHAMQQAAPFFADDEDILMLYGDVPLISVETLQRLRDAKPQGGIGLLTVKLDDPTGYGRITRENGKVTGIVEHKDATDEQRQIQEINTGILIANGADMKRWLAKLTNNNAQGEYYITDIIALAYQEGREIVAVHPQRLSEVEGVNNRLQLSRLERVYQSEQAEKLLLAGVMLRDPARFDLRGTLTHGRDVEIDTNVIIEGNVTLGHRVKIGTGCVIKNSVIGDDCEISPYTVVEDANLAAACTIGPFARLRPGAELLEGAHVGNFVEMKKARLGKGSKAGHLTYLGDAEIGDNVNIGAGTITCNYDGANKFKTIIGDDVFVGSDTQLVAPVTVGKGATIAAGTTVTRNVGENALAISRVPQTQKEGWRRPVKKK,seq_e8f48a8d9f3b47d8,1167.0,3.0670708560453703,s^(-1),wildtype,SABIO,V244M,7.0 +fold1_WT_idx001034,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1034,1.1.1.184,Homo sapiens,menadione,COc1cccc(OC)c1O,MDRRGFNRRVLLGGAAAATSLSIAPEVAGAAPAAKGITARTAPAGGEVRHLKMYAEKLADGQMGYGFEKGKASVPGPLIEVNEGDTLHIEFTNTMDVRASLHVHGLDYEISSDGTAMNKSDVEPGGTRTYTWRTHKPGRRDDGTWRPGSAGYWHYHDHVVGTEHGTGGIRNGLYGPVIVRRKGDVLPDATHTIVFNDMTINNRKPHTGPDFEATVGDRVEIVMITHGEYYHTFHMHGHRWADNRTGILTGPDDPSRVIDNKITGPADSFGFQIIAGEGVGAGAWMYHCHVQSHSDMGMVGLFLVKKPDGTIPGYEPHEHGGATAKSGESGEPTGGAAAHEHEH,seq_ba92f1c57620ba15,6.1085,0.7859345782130699,s^(-1),wildtype,SABIO,,4.0 +fold1_MD_idx001044,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1044,1.1.1.184,Homo sapiens,menadiol,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MGLRTAKKRGLGGGGKWKREEGGGTRGRREVRPACFLQSGGRGDPGDVGGPAGNPGCSPHPRAATRPPPLPAHTPAHTPEWCGAASAEAAEPRRAGPHLCIPAPGLTKTPILEKVPRKMAAKTPSSEESGLPKLPVPPLQQTLATYLQCMRHLVSEEQFRKSQAIVQQFGAPGGLGETLQQKLLERQEKTANWVSEYWLNDMYLNNRLAPPVNSSPAVIFARQHFPGTDDQLRFAASLISGVLSYKALLDSHSIPTDCAKGQLSGQPLCMKQYYGLFSSYRLPGHTQDTLVAQNSSIMPEPEHVIVACCNQFFVLDVVINFRRLSEGDLFTQLRKIVKMASNEDERLPPIGLLTSDGRSEWAEARTVLVKDSTNRDSLDMIERCICLVCLDAPGGVELSDTHRALQLLHGGGYSKNGANRWYDKSLQFVVGRDGTCGVVCEHSPFDGIVLVQCTEHLLKHVTQSSRKLIRADSVSELPAPRRLRWKCSPEIQGHLASSAEKLQRIVKNLDFIVYKFDNYGKTFIKKQKCSPDAFIQVALQLAFYRLHRRLVPTYESASIRRFQEGRVDNIRSATPEALAFVRAVTDHKAAVPASEKLLLLKDAIRAQTAYTVMAITGMAIDNHLLALRELARAMCKELPEMFMDETYLMSNRFVLSTSQVPTTTEMFCCYGPVVPNGYGACYNPQPETILFCISSFHSCKETSSSKFAKAVEESLIDMRDLCSLLPPTESKPLATKEKATRPSQGHQP,seq_7a3e9f4141400f7c,35.0,1.5440680443502757,s^(-1),wildtype,SABIO,,5.0 +fold1_MD_idx001049,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1049,1.1.1.184,Homo sapiens,menadiol,CC(=O)OP(=O)(O)O,MVTFLEKISERAKKLNKTIALPETEDIRTLQAAAKILERGIADIVLVGNEADIKALAGDLDLSKAKIVDPKTYEKKDEYINAFYELRKHKGITLENAAEIMSDYVYFAVMMAKLGEVDGVVSGAAHSSSDTLRPAVQIVKTAKGAALASAFFIISVPDCEYGSDGTFLFADSGMVEMPSVEDVANIAVISAKTFELLVQDVPKVAMLSYSTKGSAKSKLTEATIASTKLAQELAPDIAIDGELQVDAAIVPKVAASKAPGSPVAGKANVFIFPDLNCGNIAYKIAQRLAKAEAYGPITQGLAKPINDLSRGASDEDIVGAVAITCVQAAAQDK,seq_524f104a7fc45461,2269.0,3.355834495884936,s^(-1),wildtype,SABIO,,7.0 +fold1_WT_idx001050,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1050,1.1.1.184,Homo sapiens,daunorubicin,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MGALDRRGFNRRVLLGGAAVATSLSLAPEARSDAGPAQAAPGGEVRRIKLYAERLADGQMGYGLEKGRATIPGPLIELNEGDTLHIEFENTMDVRASLHVHGLDYEVSSDGTTLNKSDVEPGGTRTYTWRTHAPGRRSDGTWRAGSAGYWHYHDHVVGTEHGTGGIRKGLYGPVIVRRKGDVLPDATHTIVFNDMLINNRPAHSGPNFEATVGDRVEFVMITHGEYYHTFHMHGHRWADNRTGMLTGPDDPSQVVDNKIVGPADSFGFQVIAGEGVGAGAWMYHCHVQSHSDMGMVGLFLVKKTDGTIPGYEPHEHSGQRAEHHH,seq_661717595b895236,7.383333,0.8682524562324512,s^(-1),wildtype,SABIO,,4.0 +fold1_MD_idx001055,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1055,1.1.1.184,Homo sapiens,daunorubicin,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS,MVTFLEKISERAKKLNKTIALPETEDIRTLQAAAKILERGIADIVLVGNEADIKALAGDLDLSKAKIVDPKTYEKKDEYINAFYELRKHKGITLENAAEIMSDYVYFAVMMAKLGEVDGVVSGAAHSSSDTLRPAVQIVKTAKGAALASAFFIISVPDCEYGSDGTFLFADSGMVEMPSVEDVANIAVISAKTFELLVQDVPKVAMLSYSTKGSAKSKLTEATIASTKLAQELAPDIAIDGELQVDAAIVPKVAASKAPGSPVAGKANVFIFPDLNCGNIAYKIAQRLAKAEAYGPITQGLAKPINDLSQGCSDEDIVGAVAITCVQAAAQDK,seq_fb79a78832e76567,69.0,1.8388490907372552,s^(-1),wildtype,SABIO,,5.0 +fold1_WT_idx001064,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1064,1.1.1.184,Homo sapiens,4-benzoylpyridine,COc1ccccc1O,MFPGARILATLTLALHLLHGAHAAIGPAGNMYIVNEDVSPDGFARSAVVARSVPATDPTPATASIPGVLVQGNKGDNFQLNVVNQLSDTTMLKTTSIHWHGFFQAGSSWADGPAFVTQCPVASGDSFLYNFNVPDQAGTFWYHSHLSTQYCDGLRGPFVVYDPSDPHLSLYDIDNADTVITLEDWYHIVAPQNAAIPTPDSTLINGKGRYAGGPTSPLAIINVESNKRYRFRLVSMSCDPNFTFSIDGHSLLVIEADAVNIVPITVDSIQIFAGQRYSFVLTANQAVDNYWIRANPNLGSTGFVGGINSAILRYAGATEDDPTTTSSTSTPLLETNLVPLENPGAPGPPVPGGADININLAMAFDFTTFELTINGVPFLPPTAPVLLQILSGASTAASLLPSGSIYELEANKVVEISMPALAVGGPHPFHLHGHTFDVIRSAGSTTYNFDTPARRDVVNTGTGANDNVTIRFVTDNPGPWFLHCHIDWHLEIGLAVVFAEDVTSISAPPAAWDDLCPIYNALSDNDKGGIVPS,seq_c79e408db43602ba,2.5,0.3979400086720376,s^(-1),wildtype,BRENDA,,4.0 +fold1_MD_idx001070,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1070,1.1.1.188,Bos taurus,nadph,CC(N)Cc1c[nH]c2ccccc12,MSTPSVHCLKPSPLHLPSGIPGSPGRQRRHTLPANEFRCLTPEDAAGVFEIEREAFISVSGNCPLNLDEVQHFLTLCPELSLGWFVEGRLVAFIIGSLWDEERLTQESLALHRPRGHSAHLHALAVHRSFRQQGKGSVLLWRYLHHVGAQPAVRRAVLMCEDALVPFFQRFGFHPAGPCAIVVGSLTFTEMHCSLRGHAALRRNSDR,seq_a61b404c8b397ca0,0.013,-1.8860566476931635,s^(-1),wildtype,SABIO,,2.0 +fold1_MD_idx001075,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1075,1.1.1.188,Homo sapiens,nadp+,OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,MATDRLTRVHELRERLDETLSANRNEILALLSRIEGKGKGILQHHQVIAEFEEIPEESRQKLTDGAFGEVLRSTQEAIVLPPWVALAVRPRPGVWEYLRVNVHALVVEVLQPAEYLRFKEELVDGSSNGNFVLELDFEPFTASFPRPTLNKSIGNGVQFLNRHLSAKLFHDKESLHPLLEFLRLHSVKGKTLMLNDRIQNPDALQHVLRKAEEYLGTVPPETPYSAFEHKFQEIGLERGWGDNAERVLESIQLLLDLLEAPDPCTLETFLGRIPMVFNVVILSPHGYFAQDNVLGYPDTGGQVVYILDQVRALENEMLHRIKQQGLDIVPRILIITRLLPDAVGTTCGQRLEKVFGTEHSHILRVPFRTENGIVRKWISRFEVWPYLETYTEDVAHELAKELQGKPDLIVGNYSDGNIVASLLAHKLGVTQCTIAHALEKTKYPESDIYWKKLEERYHFSCQFTADLFAMNHTDFIITSTFQEIAGSKDTVGQYESHTAFTLPGLYRVVHGIDVFDPKFNIVSPGADQTIYFPHTETSRRLTSFHTEIEELLYSSVENEEHICVLKDRSKPIIFTMARLDRVKNITGLVEWYGKNAKLRELVNLVVVAGDRRKESKDLEEKAEMKKMYSLIETYKLNGQFRWISSQMNRVRNGELYRVIADTKGAFVQPAVYEAFGLTVVEAMTCGLPTFATCNGGPAEIIVHGKSGFHIDPYHGDRAADLLVEFFEKVKVDPSHWDKISQAGLQRIEEKYTWQIYSQRLLTLTGVYGFWKHVSNLDRRESRRYLEMFYALKYRKLAESVPLAVE,seq_2588eb7bc5ee521b,0.38,-0.4202164033831898,s^(-1),wildtype,SABIO,,3.0 +fold1_MD_idx001079,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1079,1.1.1.195,Oryza sativa,sinapoyl aldehyde,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O,MKDTIVLYPNLGRGHLVSMVELGKLILTHHPSLSITILILTPPTTPSTTTTTLACDSNAQYIATVTATTPSITFHRVPLAALPFNTPFLPPHLLSLELTRHSTQNIAVALQTLAKASNLKAIVIAFMNFNDPKALTENLNNNVPTYFYYTSGASTLALLLYYPTIHPTLIEKKDTDQPLQIQIPGLSTITADDFPNECKDPLSYACQVFLQIAETMMGGAGIIVNTFEAIEEEAIRALSEDATVPPPLFCVGPVISAPYGEEDKGCLSWLNLQPSQSVVLLCFGSMGRFSRAQLKEIAIGLEKSEQRFLWVVRTELGGADDSAEELSLDELLPEGFLERTKEKGMVVRDWAPQAAILSHDSVGGFVTHCGWNSVLEAVCEGVPMVAWPLYAEQKMNRMVMVKEMKVALAVNENKDGFVSSTELGDRVRELMESDKGKEIRQRIFKMKMSAAEAMAEGGTSRASLDKLAKLWKQS,seq_e9b168235d87f1eb,0.66,-0.1804560644581313,s^(-1),wildtype,SABIO,,3.0 +fold1_WT_idx001086,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1086,1.1.1.195,Arabidopsis thaliana,coniferaldehyde,COc1ccccc1O,MNTDRRTLLKLTAGLLLSPLARGQASFPEPPVLKSREGLLEVRLKAAPTPVTVAGREARLWTYGGSFPGPTLRVRPGDTVRLELENLLPESTNLHWHGLPISPKVDDPFLEIPPRETWSYVFTVPQDLAGTFWYHPHLHGRVAPQLFAGLAGAIVVESPVDGIPELREAEEHLLVLKDLELASGRPAAHTPMDWINGKEGNLLLVNGASRPTLRASKATLRLRLLNASNARYYRLQLEGHPLYLIASDGGFLEEPYEVPELLLAPGERAEVLVRFQKEGAFRLLALPYDRGVHMMGGMEHMGHGGMAMGTSQRPQTLLTLVAPPRPKPLPLPKALAKLPALSPNQARVTRRITFTEDMMAGRFFINGKTFDHRRVDFRGRVGDLEVWELENQGDMDHPFHLHTHPFQVLSVNGKAFPYRALKDVVNLKAKEVVRLLVPLKDLPGKTVFHCHIVEHEDRGMMGVLEVG,seq_9801682ac5a3d480,4.345,0.6379897807846853,s^(-1),wildtype,SABIO,,4.0 +fold1_WT_idx001092,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1092,1.1.1.195,Arabidopsis thaliana,nadph,COc1ccccc1O,MAKFQSLLTFITLSLVASVYASIGPVADLTISNGAVSPDGFSRQAILVNDVFPSPLITGNKGDRFQLNVIDNMTNHTMLKSTSIHWHGFFQHGTNWADGPAFVNQCPISTGHAFLYDFQVPDQAGTFWYHSHLSTQYCDGLRGPIVVYDPQDPHKSLYDVDDDSTVITLADWYHLAAKVGPAVPTADATLINGLGRSISTLNADLAVITVTKGKRYRFRLVSLSCDPNHTFSIDGHSLTVIEADSVNLKPQTVDSIQIFAAQRYSFVLNADQDVDNYWIRALPNSGTRNFDGGVNSAILRYDGAAPVEPTTTQTPSTQPLVESALTTLEGTAAPGNPTPGGVDLALNMAFGFAGGRFTINGASFTPPTVPVLLQILSGAQSAQDLLPSGSVYSLPANADIEISLPATSAAPGFPHPFHLHGHTFAVVRSAGSSTYNYANPVYRDVVSTGSPGDNVTIRFRTDNPGPWFLHCHIDFHLEAGFAVVMAEDIPDVAATNPVPQAWSDLCPTYDALSPDDQ,seq_5073d096b2f45ab8,38.33333,1.58357654786921,s^(-1),wildtype,SABIO,,5.0 +fold1_WT_idx001096,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1096,1.1.1.2,Sus scrofa,nadph,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MQRRDFLKLTAAVGMASALPLWSRAVFAASRPALPIPSLLAADARNRIALRIQAGKTRFGALNATTWGYNGSLLGPALQLTQGKTVTVDITNQLAEETTLHRHGLEVPGEVDGGPQGVIAPGATRTVSFTPTQRAATCWFHPHQHGSTGRQVAMGLAGLVLIEDEESGRLLLPKQWGIDDVPVIVQDKKFTAAGEIDYQLDVMSAAVGWFGDTLLTNGALYPEHAAPRGWLRLRLLNGCNARSLNFATSDKRPLYVVASDGGLLAEPVKVDELPVLMGERFEVLVDTSDGKPFDLVTLPVSQMGMAVAPFDKPQPVLRVQPLVIPASGKLLDTLAALPALPSLTGLTQRQLQLSMDPMLDRMGLQALMEKYGDQAMAGMDHGMMGHGDMSDMGNMHHGDMSMNHGSGMEHGMSSGKGFDFHNANRINGKAFDMNEPMFAAARGQYERWVISGKGDMMLHPFHIHGTQFRILSENGKPPAAHRRGWKDTVRVEGDVSEVLVKFDHPAPKEFAYMAHCHLLEHEDTGMMLGFTV,seq_53a272abef2ad6ff,300.0,2.4771212547196626,s^(-1),wildtype,SABIO,,6.0 +fold1_MD_idx001101,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1101,1.1.1.2,Sus scrofa,nadph,OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,MENGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYGEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMYEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGMSTVPEVIVARHCGLRVFGFSLITNAVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLPDKAS,seq_67a58d2fe5ec4952,49.0,1.6901960800285136,s^(-1),wildtype,SABIO,,5.0 +fold1_MD_idx001111,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1111,1.1.1.2,Homo sapiens,glyceraldehyde,OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,MENGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYGEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMYEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGASTVPEVIVARHCGLRVFGFSLITNKVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLPDKAS,seq_1ee0efa28db60bd6,52.0,1.7160033436347992,s^(-1),wildtype,SABIO,,5.0 +fold1_WT_idx001114,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1114,1.1.1.2,Homo sapiens,glyceraldehyde,COc1cccc(OC)c1O,MPDIFQQEARGWLRCGAPPFAGAVAGLTTKHGGESKGPFASLNMGLHVGDDRTDVVNNRRRLAEWLAFPLERWVCCEQVHGADIQKVTKSDRGNGAQDFATAVLGVDGLYTDEAGVLLALCFADCVPIYFVAPSAGLVGLAHAGWRGTAGGIAGHMVRLWQTREHIAPSDIYVAIGPAIGPCCYTVDDRVVDSLRPTLPPESPLPWRETSPGQYALDLKEANRLQLLAAGVPNSHIYVSERCTSCEEALFFSHRRDRGTTGRMLAFIGRREEWT,seq_76721cb176f2a6c7,45.17,1.6548500905613943,s^(-1),wildtype,SABIO,,5.0 +fold1_WT_idx001124,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1124,1.1.1.2,Homo sapiens,nadph,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MPDIFQQEARGWLRCGAPPFAGAVAGLTTKHGGESKGPFASLNMGLHVGDDRTVVVANRGRLAQWLSFPLERWVCCEQVHGADIRKVTKNERGNGAQDFATAVPGVDGLYTDEAEVLLALCFADCVPIYFVAPSAGLVGLAHAGWRGTAGGIAGHMVRLWQTREHIAPSDIYVAIGPAIGPCCYTVDDRVVDSLRPTLPPESPLPWRETSPGQYALDLKEANRLQLIAAGVPNSHIYVSERCTSCEEALFFSHRRDRGTTGRMLAFIGRREETA,seq_45dabf47757017c6,1037.0,3.015778756389041,s^(-1),wildtype,SABIO,,7.0 +fold1_WT_idx001127,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1127,1.1.1.2,Homo sapiens,nadph,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MDRRKFIKTSLFSALGFSVGGLSLLSCGGGGTTGSSSGQGSGTLSKQSLNIPGYFLFPDGQRVSITAKWTTLEVIPGKSTDMLVYEIDNEYNPVIFLRKGQTFSADFVNNSGEDSIIHWHGFRAPWKSDGHPYYAVKDGETYSYPDFTIIDRSGTYFYHPHPHGRTGYQVYYGLAGMIIIEDEDEDNLKQALDLEYGVIDIPLIIQDKTFDSSGQLVYNPMGHMGFWGDTILVNLTPNPYMDVERKIYRFRILNGSNARPYRLALLRGNQRMRFWVIGVEGGLLDTPKEVNEILVAPGERIDILVDFRDASVNDVIKLYNFPHNLIGMGMIGMRMGMGMERGMGMGNGMNMDMGMADNSEFEVMEFRVTKDSAYDKSIPQRLSEVTPINTDGAQVQRITLGMRRMVFTINGETWEDGYANPQDINNPKVLFEQNNGDVVIIEYVNNTGMYHPMHIHGFQFQVLERSLGPLRATDLGWKDTVIVAPMETVRIAVDMSHPYNEHQIYLLHCHILEHHDEGMMVNYRVNA,seq_b3bbdfaff6172a8d,0.55,-0.2596373105057561,s^(-1),wildtype,SABIO,,3.0 +fold1_MD_idx001130,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1130,1.1.1.2,Homo sapiens,nadph,O=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O,MKPYQRQFIEFALNKQVLKFGEFTLKSGRKSPYFFNAGLFNTGRDLALLGRFYAEALVDSGIEFDLLFGPAYKGIPIATTTAVALAEHHDKDLPYCFNRKEAQDHGEGGSLVGSALQGRVMLVDDVITAGTAIRESMEIIQAHGATLAGVLISLDRQERGRGEISAIQEVERDYGCKVISIITLKDLIAYLEEKPDMAEHLAAVRAYREEFGV,seq_ee76e90ee95a2887,0.13,-0.8860566476931633,s^(-1),wildtype,SABIO,,3.0 +fold1_MD_idx001143,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1143,1.1.1.2,Homo sapiens,dihydroxyacetone,O=P([O-])([O-])OP(=O)([O-])[O-],MKPYQRQFIEFALNKQVLQFGEFTLKSGRKSPYFFNAGLFNTGRDLALLGRFYAEALVDSGIEFDLLFGPAYKGIPIATTTAVALAEHHDKDLPYCFNRKEAKDHGEGGSLVGSALQGRVMLVDDVITAGTAIRESMEIIQAHGATLAGVLISLDRQERGRGEISAIQEVERDYGCKVISIITLKDLIAYLEEKPDMAEHLAAVRAYREEFGV,seq_54ea437175428e6e,12.0,1.0791812460476249,s^(-1),wildtype,SABIO,,5.0 +fold1_WT_idx001152,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1152,1.1.1.2,Homo sapiens,p-nitrobenzaldehyde,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MKVIVLGSSHGGYEAVEELLNLHPDAEIQWYEKGDFISFLSCGMQLYLEGKVKDVNSVRYMTGEKMESRGVNVFSNTEITAIQPKEHQVTVKDLVSGEERVENYDKLIISPGAVPFELDIPGKDLDNIYLMRGRQWAIKLKQKTVDPEVNNVVVIGSGYIGIEAAEAFAKAGKKVTVIDILDRPLGVYLDKEFTDVLTEEMEANNITIATGETVERYEGDGRVQKIVTDKNAYDADLVVVAVGVRPNTAWLKGTLELHPNGLIKTDEYMRTSEPDVFAVGDATLIKYNPADTEVNIALATNARKQGRFAVKNLEEPVKPFPGVQGSSGLAVFDYKFASTGINEVMAQKLGKETKAVTVVEDYLMDFNPDKQKAWFKLVYDPETTQILGAQLMSKADLTANINAISLAIQAKMTIEDLAYADFFFQPAFDKPWNIINTAALEAVKQER,seq_5cf7ce32499881c8,23.3,1.3673559210260189,s^(-1),wildtype,SABIO,,5.0 +fold1_WT_idx001153,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1153,1.1.1.2,Homo sapiens,p-nitrobenzaldehyde,CC1=CC(=O)c2c(O)cccc2C1=O,MKVIVLGSSHGGYEAVEELLNLHPDAEIQWYEKGDFISFLSCGMQLYLEGKVKDVNSVRYMTGEKMESRGVNVFSNTEITAIQPKEHQVTVKDLVSGEERVENYDKLIISPGAVPFELDIPGKDLDNIYLMRGRQWAIKLKQKTVDPEVNNVVVIGSGYIGIEAAEAFAKAGKKVTVIDILDRPLGVYLDKEFTDVLTEEMEANNITIATGETVERYEGDGRVQKIVTDKNAYDADLVVVAVGVRPNTAWLKGTLELHPNGLIKTDEYMRTSEPDVFAVGDATLIKYNPADTEVNIALATNARKQGRFAVKNLEEPVKPFPGVQGSSGLAVFDYKFASTGINEVMAQKLGKETKAVTVVEDYLMDFNPDKQKAWFKLVYDPETTQILGAQLMSKADLTANINAISLAIQAKMTIEDLAYADFFFQPAFDKPWNIINTAALEAVKQER,seq_5cf7ce32499881c8,2.5,0.3979400086720376,s^(-1),wildtype,SABIO,,4.0 +fold1_WT_idx001156,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1156,1.1.1.2,Homo sapiens,p-nitrobenzaldehyde,O=C1C(Cl)=C(Cl)C(=O)c2ccccc21,MKVIVLGSSHGGYEAVEELLNLHPDAEIQWYEKGDFISFLSCGMQLYLEGKVKDVNSVRYMTGEKMESRGVNVFSNTEITAIQPKEHQVTVKDLVSGEERVENYDKLIISPGAVPFELDIPGKDLDNIYLMRGRQWAIKLKQKTVDPEVNNVVVIGSGYIGIEAAEAFAKAGKKVTVIDILDRPLGVYLDKEFTDVLTEEMEANNITIATGETVERYEGDGRVQKIVTDKNAYDADLVVVAVGVRPNTAWLKGTLELHPNGLIKTDEYMRTSEPDVFAVGDATLIKYNPADTEVNIALATNARKQGRFAVKNLEEPVKPFPGVQGSSGLAVFDYKFASTGINEVMAQKLGKETKAVTVVEDYLMDFNPDKQKAWFKLVYDPETTQILGAQLMSKADLTANINAISLAIQAKMTIEDLAYADFFFQPAFDKPWNIINTAALEAVKQER,seq_5cf7ce32499881c8,2.9,0.4623979978989561,s^(-1),wildtype,SABIO,,4.0 +fold1_WT_idx001165,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1165,1.1.1.2,Homo sapiens,16-ketoestrone,OO,MSFKTLSALALALGAAVQFASAAVPLVQKRATCDDGRTTANAACCILFPILDDIQENLFDGAQCGEEVHESLRLTFHDAIGFSPTLGGGGADGSIIAFDTIETNFPANAGIDEIVSAQKPFVAKHNISAGDFIQFAGAVGVSNCPGGVRIPFFLGRPDAVAASPDHLVPEPFDSVDSILARMGDAGFSPVEVVWLLASHSIAAADKVDPSIPGTPFDSTPGVFDSQFFIETQLKGRLFPGTADNKGEAQSPLQGEIRLQSDHLLARDPQTACEWQSMVNNQPKIQNRFAATMSKMALLGQDKTKLIDCSDVIPTPPALVGAAHLPAGFSLSDVEQACAATPFPALTADPGPVTSVPPVPGS,seq_af89ce6ba7fbdc46,257.0,2.4099331233312946,s^(-1),wildtype,SABIO,,6.0 +fold1_WT_idx001179,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1179,1.1.1.2,Mycobacterium bovis,1-butanol,OO,MNPSLNAFRPGRLLVAASLTASLLSLSVQAATLTRDNGAPVGDNQNSQTAGPNGSVLLQDVQLLQKLQRFDRERIPERVVHARGTGAHGEFVASADISDLSMAKVFRKGEKTPVFVRFSAVVHGNHSPETLRDPRGFATKFYTADGNWDLVGNNFPTFFIRDAIKFPDMVHAFKPDPRSNLDDDSRRFDFFSHVPEATRTLTLLYSNEGTPASYREMDGNSVHAYKLVNARGEVHYVKFHWKSLQGQKNLDPKQVAEVQGRDYSHMTNDLVSAIRKGDFPKWDLYIQVLKPEDLAKFDFDPLDATKIWPGIPERKIGQMVLNRNVDNFFQETEQVAMAPSNLVPGIEPSEDRLLQGRLFAYADTQMYRVGANGLGLPVNRPRSEVNTVNQDGALNAGHSTSGVNYQPSRLDPREEQASARYVRTPLSGTTQQAKIQREQNFKQTGELFRSYGKKDQADLIASLGGALAITDDESKYIMLSYFYKADSDYGTGLAKVAGADLQRVRQLAAKLQD,seq_9746bdb7103dc229,71000.0,4.851258348719076,s^(-1),wildtype,SABIO,,7.0 +fold1_WT_idx001194,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1194,1.1.1.205,Homo sapiens,nad+,OO,MKTQTKVMGGHVLLTVFTLCMLCSAVRAQLSPDIYAKSCPNLLQIVRDQVKIALKAEIRMAASLIRLHFHDCFVNGCDASVLLDGTNSEKLAIPNVNSVRGFEVIDTIKAAVENACPGVVSCADILTLAARDSVYLSGGPQWRVALGRKDGLVANQSSANNLPSPFEPLDAIIAKFAAVGLNVTDVVALSGAHTFGQAKCDLFSNRLFNFTGAGTPDSTLETTLLSDLQTVCPIGGNGNKTAPLDRNSTDAFDNNYFKNLLEGKGLLSSDQILFSSDLAVNTTKRLVEAYSRSQYLFFRDFTCSMIRMGSLVNGASGEVRTNCRVIN,seq_7b7d228555700108,446.25,2.649578229120249,s^(-1),wildtype,BRENDA,,6.0 +fold1_WT_idx001200,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1200,1.1.1.205,Homo sapiens,imp,O=N[O-],QLNATFYSGTCPNASAIVRSTIQQAFQSDTRIGASLIRLHFHDCFVDGCDASILLDDSGSIQSEKNAGPNANSARGFNVVDNIKTALENTCPGVVSCSDILALASEASVSLTGGPSWTVLLGRRDSLTANLAGANSAIPSPFEGLSNITSKFSAVGLNTNDLVALSGAHTFGRARCGVFNNRLFNFSGTNGPDPTLNSTLLSSLQQLCPQNGSASTITNLDLSTPDAFDNNYFANLQSNNGLLQSDQELFSTLGSATIAVVTSFASNQTLFFQAFAQSMINMGNISPLTGSNGEIRLDCKKVDGS,seq_dfeac7cf46ca6575,1.5,0.1760912590556812,s^(-1),wildtype,BRENDA,,4.0 +fold1_MD_idx001201,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1201,1.1.1.205,Saccharomyces cerevisiae,imp,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MSKAIKYYYDFLSQPSRALWIAMKLGKTPFEDCPVALRKQEQLTDEYRSINRFQKVPAIVDGKFQLGESVSIVRYLADKGVFSEQLYPKTLEERARVDEFLEWQHFNVRLVCSLFFRQVWLLPAKGLAPAPKPEAVKKLIKDVESNLGLLERLWLEKDFLVGDKLTVADIFGSSEINQMKLCQYNVNEKQFPKVAKWMERVRDATNPYYDEAHSFVYKTSQQAVKAKN,seq_5bedb68d70ce23e2,12.4,1.0934216851622351,s^(-1),wildtype,SABIO,,5.0 +fold1_WT_idx001204,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1204,1.1.1.205,Saccharomyces cerevisiae,h2o,N[C@@H](CO)Cc1ccc(O)cc1,MHSPSSTSFTWILITLGCLAFYASLSDAQLTPTFYDTSCPNVSNIVRDIIINELRSDPRITASILRLHFHDCFVNGCDASILLDNTTSFLTEKDALGNANSARGFPTVDRIKAAVERACPRTVSCADVLTIAAQQSVNLAGGPSWRVPLGRRDSLQAFLDLANANLPAPFFTLPQLKDAFAKVGLDRPSDLVALSGGHTFGKNQCRFIMDRLYNFSNTGLPDPTLNTTYLQTLRQQCPLNGNQSVLVDFDLRTPTVFDNKYYVNLKEQKGLIQSDQELFSSPNATDTIPLVRSFADGTQKFFNAFVEAMNRMGNITPLTGTQGEIRLNCRVVNSNSLLHDIVEVVDFVSSM,seq_4e67c46c174a689f,402.0,2.60422605308447,s^(-1),wildtype,SABIO,,6.0 +fold1_WT_idx001209,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1209,1.1.1.205,Cryptosporidium parvum,3-acetylpyridine-adenine dinucleotide,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MVSQETIKHVKDLIAENEIFVASKTYCPYCHAALNTLFEKLKVPRSKVLVLQLNDMKEGADIQAALYEINGQRTVPNIYINGKHIGGNDDLQELRETGELEELLEPILAN,seq_3d0e8781df5bb576,2.9,0.4623979978989561,s^(-1),wildtype,SABIO,,4.0 +fold1_MD_idx001211,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1211,1.1.1.205,Cryptosporidium parvum,nad+,C=C(C)CCOP(=O)(O)OP(=O)(O)O,MEAKIDELINNDPVWSSQNESLISKPYNHILLKPGKNFRLNLIVQINRVMNLPKDQLAIVSQIVELLHNSSLLIDDIEDNAPLRRGQTTSHLIFGVPSTINTANYMAFRAMQLVSQLTTKEPLYHNLITIFNEELINLARGQGLDIYWRDFLPEIIPTQEMYLNMVMNKTGGLFRLTLRLMEALSPSSHHGHSLVPFINLLGIIYQIRDDYLNLKDFQMSSEKGFAEDITEGKLSFPIVHALNFTKTKGQTEQHNEILRILLLRTSDKDIKLKLIQILEFDTNSLAYTKNFINQLVNMIKNDNENKYLPDLASHSDTATNLHDELLYIIDHLSEL,seq_90cfd47f3e3befe8,0.039,-1.408935392973501,s^(-1),wildtype,BRENDA,,2.0 +fold1_WT_idx001221,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1221,1.1.1.206,Datura stramonium,tropinone,O=O,MPVDKNLRDLEPGIHTDLEGRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQHQTSELWLKLLAHELRAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVLETLTPSEYMGFRDVLGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAGQARLREVLEAPSLYEEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPVFERIYENTDRYWREYSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTGGSSGVGFLQQALALTFFPELFDVRTSVGVDNRPPQGSADAGKR,seq_3110aed126d649f5,19.495,1.2899232395240046,s^(-1),wildtype,BRENDA,,5.0 +fold1_MD_idx001222,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1222,1.1.1.206,Cochlearia officinalis,nadph,C=C(C)CCOP(=O)(O)OP(=O)(O)O,MMLSATQPLSEKLPAHGCRHVAIIMDGNGRWAKKQGKIRAFGHKAGAKSVRRAVSFAANNGIEALTLYAFSSENWNAPAQEVSALMELFVWALDSEVKSLHRHNVRLRIIGDTSRFNSRLQERIRKSEALTAGNTGLTLNIAANYGGRWDIVQGVRQLAEKVQQGNLQPDQIDEEMLNQHVCMHELAPVDLVIRTGGEHRISNFLLWQIAYAELYFTDVLWPDFDEQDFEGALNAFANRERRFGGTEPGDETA,seq_2b14b82a8c20aca8,0.00014,-3.8538719643217614,s^(-1),wildtype,SABIO,,1.0 +fold1_WT_idx001222,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1222,1.1.1.206,Cochlearia officinalis,nadph,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MPVDKNLRDLEPGIHTDLEGRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQHQTSELWLKLLAHELRAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVLETLTPSEYMGFRDVLGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAGQARLREVLEAPSLYEEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPVFERIYENTDRYWREYSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTGGSSGVGFLQQALALTFFPELFDVRTSVGVDNRPPQGSADAGKR,seq_3110aed126d649f5,21.7,1.3364597338485296,s^(-1),wildtype,SABIO,,5.0 +fold1_WT_idx001227,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1227,1.1.1.209,Mus musculus,epitestosterone,Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1,MFSAGHKIKGTVVLMPKNELEVNPDGSAVDNLNAFLGRSVSLQLISATKADAHGKGKVGKDTFLEGINTSLPTLGAGESAFNIHFEWDGSMGIPGAFYIKNYMQVEFFLKSLTLEAISNQGTIRFVCNSWVYNTKLYKSVRIFFANHTYVPSETPAPLVSYREEELKSLRGNGTGERKEYDRIYDYDVYNDLGNPDKSEKLARPVLGGSSTFPYPRRGRTGRGPTVTDPNTEKQGEVFYVPRDENLGHLKSKDALEIGTKSLSQIVQPAFESAFDLKSTPIEFHSFQDVHDLYEGGIKLPRDVISTIIPLPVIKELYRTDGQHILKFPQPHVVQVSQSAWMTDEEFAREMIAGVNPCVIRGLEEFPPKSNLDPAIYGDQSSKITADSLDLDGYTMDEALGSRRLFMLDYHDIFMPYVRQINQLNSAKTYATRTILFLREDGTLKPVAIELSLPHSAGDLSAAVSQVVLPAKEGVESTIWLLAKAYVIVNDSCYHQLMSHWLNTHAAMEPFVIATHRHLSVLHPIYKLLTPHYRNNMNINALARQSLINANGIIETTFLPSKYSVEMSSAVYKNWVFTDQALPADLIKRGVAIKDPSTPHGVRLLIEDYPYAADGLEIWAAIKTWVQEYVPLYYARDDDVKNDSELQHWWKEAVEKGHGDLKDKPWWPKLQTLEDLVEVCLIIIWIASALHAAVNFGQYPYGGLIMNRPTASRRLLPEKGTPEYEEMINNHEKAYLRTITSKLPTLISLSVIEILSTHASDEVYLGQRDNPHWTSDSKALQAFQKFGNKLKEIEEKLVRRNNDPSLQGNRLGPVQLPYTLLYPSSEEGLTFRGIPNSISI,seq_07f06fe435587bbd,0.81,-0.0915149811213502,s^(-1),wildtype,SABIO,,3.0 +fold1_WT_idx001235,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1235,1.1.1.209,Mus musculus,nadp+,O=[N+]([O-])c1ccc(O)c(O)c1,MKKGVLRPGHIQLRVLNLESALAHYRDLLGLIEVDRDDFGRVYLKAWTEVDKFSLVLREADEPGMDFMGFKVVDEDALRQLERDLMAYGCAVEQLPAGELNSCGRRVRFQAPSGHHFELYADKEYTGKWGVNEVNPEAWPRDLKGMAAVRFDHALMYGDELPATYDLFTKVLGFYLAEQVLDENGTRVAQFLSLSTKAHDVAFIHHPEKGRLHHVSFHLETWEDVLRAADLISMTDTSIDIGPTRHGLTHGKTIYFFDPSGNRNEVFCGGDYNYPDHKPVTWTTDQLGKAIFYHDRILNERFMTVLT,seq_d65afb3956cd8553,1.4,0.1461280356782379,s^(-1),wildtype,SABIO,,4.0 +fold1_MD_idx001244,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1244,1.1.1.209,Mus musculus,"17alpha,21-dihydroxy-5beta-pregnane-3,11,20-trione",[S-2],MASRIAKDVTELIGNTPLVYLNNVAEGCVGRVAAKLEMMEPCSSVKDRIGFSMISDAEKKGLIKPGESVLIEPTSGNTGVGLAFTAAAKGYKLIITMPASMSTERRIILLAFGVELVLTDPAKGMKGAIAKAEEILAKTPNGYMLQQFENPANPKIHYETTGPEIWKGTGGKIDGFVSGIGTGGAITGAGKYLKEQNANVKLYGVEPVESAILSGGKPGPHKIQGIGAGFIPSVLNVDLIDEVVQVSSDESIDMARQLALKEGLLVGISSGAAAAAAIKLAQRPENAGKLFVAIFPSFGERYLSTVLFDATRKEAEAMTFEA,seq_6035b73d1e58eb44,1.44,0.1583624920952496,s^(-1),wildtype,SABIO,,4.0 +fold1_MD_idx001246,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1246,1.1.1.209,Mus musculus,"5beta-androstane-3,17-dione",[S-2],MASRIAKDVTELIGNTPLVYLNNVAEGCVGRVAAKLEMMEPCSSVKDRIGFSMISDAEKKGLIKPGESVLIEPTAGNTGVGLAFTAAAKGYKLIITMPASMSTERRIILLAFGVELVLTDPAKGMKGAIAKAEEILAKTPNGYMLQQFENPANPKIHYETTGPEIWKGTGGKIDGFVSGIGTGGTITGAGKYLKEQNANVKLYGVEPVESAILSGGKPGPHKIQGIGAGFIPSVLNVDLIDEVVQVSSDESIDMARQLALKEGLLVGISSGAAAAAAIKLAQRPENAGKLFVAIFPSFGERYLSTVLFDATRKEAEAMTFEA,seq_61657e48ff819068,20.2,1.305351369446624,s^(-1),wildtype,SABIO,,5.0 +fold1_WT_idx001246,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1246,1.1.1.209,Mus musculus,"5beta-androstane-3,17-dione",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,MKTLCTHSLPKEKMPYLLRSGEGERYLFGRQVATVMANGRSTGDLFEIVLLSGGKGDAFPLHVHKDTHEGILVLDGKLELTLDGERYLLISGDYANIPAGTPHSYRMQSHRTRLVSYTMKGNVAHLYSVIGNPYDHAEHPPYASEEVSNERFAEAAAVADIVFLDEAKPACSAKLAELTELPDGAVPYVLESGEGDRLLTGDQLHRIVAAQKNTDGQFIVVSSEGPKGDRIVDHYHEYHTETFYCLEGQMTMWTDGQEIQLNPGDFLHVPANTVHSYRLDSHYTKMVGVLVPGLFEPFFRTLGDPYEGHIFPCEPQALRFDRILQNIEALDLKVMKP,seq_849e49a0e64257c8,3.75,0.5740312677277188,s^(-1),wildtype,SABIO,,4.0 +fold1_MD_idx001247,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1247,1.1.1.209,Mus musculus,"5beta-androstane-3,17-dione",[S-2],MASRIAKDVTELIGNTPLVYLNNVAEGCVGRVAAKLEMMEPCSSVKDRIGFSMISDAEKKGLIKPGESVLIEPTTGNTGVGLAFTAAAKGYKLIITMPASMSTERRIILLAFGVELVLTDPAKGMKGAIAKAEEILAKTPNGYMLQQFENPANPKIHYETTGPEIWKGTGGKIDGFVSGIGTGGTITGAGKYLKEQNANVKLYGVEPVESAILSGGKPGPHKIQGIGAGFIPSVLNVDLIDEVVQVSSDESIDMARQLALKEGLLVGISSGAAAAAAIKLAQRPENAGKLFVAIFPSFGERYLSTVLFDATRKEAEAMTFEA,seq_0a298c840759fd86,82.7,1.9175055095525464,s^(-1),wildtype,SABIO,,5.0 +fold1_WT_idx001249,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1249,1.1.1.209,Mus musculus,3beta-hydroxyandrost-5-en-17-one,CCCCC[C@@H](/C=C/C=C\CCCCCCCC(=O)O)OO,MGRYRIRVATGAWLFSGSYNRVQLWLVGTRGEAELELQLRPARGEEEEFDHDVAEDLGLLQFVRLRKHHWLVDDAWFCDRITVQGPGACAEVAFPCYRWVQGEDILSLPEGTARLPGDNALDMFQKHREKELKDRQQIYCWATWKEGLPLTIAADRKDDLPPNMRFHEEKRLDFEWTLKAGALEMALKRVYTLLSSWNCLEDFDQIFWGQKSALAEKVRQCWQDDELFSYQFLNGANPMLLRRSTSLPSRLVLPSGMEELQAQLEKELQNGSLFEADFILLDGIPANVIRGEKQYLAAPLVMLKMEPNGKLQPMVIQIQPPNPSSPTPTLFLPSDPPLAWLLAKSWVRNSDFQLHEIQYHLLNTHLVAEVIAVATMRCLPGLHPIFKFLIPHIRYTMEINTRARTQLISDGGIFDKAVSTGGGGHVQLLRRAAAQLTYCSLCPPDDLADRGLLGLPGALYAHDALRLWEIIARYVEGIVHLFYQRDDIVKGDPELQAWCREITEVGLCQAQDRGFPVSFQSQSQLCHFLTMCVFTCTAQHAAINQGQLDWYAWVPNAPCTMRMPPPTTKEDVTMATVMGSLPDVRQACLQMAISWHLSRRQPDMVPLGHHKEKYFSGPKPKAVLNQFRTDLEKLEKEITARNEQLDWPYEYLKPSCIENSVTI,seq_f2b7e56a5de014d4,2.89,0.4608978427565479,s^(-1),wildtype,SABIO,,4.0 +fold1_WT_idx001250,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1250,1.1.1.209,Mus musculus,3beta-hydroxyandrost-5-en-17-one 3-sulfate,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-],MGLYRIRVSTGASLYAGSNNQVQLWLVGQHGEAALGKRLWPARGKETELKVEVPEYLGPLLFVKLRKRHLLKDDAWFCNWISVQGPGAGDEVRFPCYRWVEGNGVLSLPEGTGRTVGEDPQGLFQKHREEELEERRKLYRWGNWKDGLILNMAGAKLYDLPVDERFLEDKRVDFEVSLAKGLADLAIKDSLNVLTCWKDLDDFNRIFWCGQSKLAERVRDSWKEDALFGYQFLNGANPVVLRRSAHLPARLVFPPGMEELQAQLEKELEGGTLFEADFSLLDGIKANVILCSQQHLAAPLVMLKLQPDGKLLPMVIQLQLPRTGSPPPPLFLPTDPPMAWLLAKCWVRSSDFQLHELQSHLLRGHLMAEVIVVATMRCLPSIHPIFKLIIPHLRYTLEINVRARTGLVSDMGIFDQIMSTGGGGHVQLLKQAGAFLTYSSFCPPDDLADRGLLGVKSSFYAQDALRLWEIIYRYVEGIVSLHYKTDVAVKDDPELQTWCREITEIGLQGAQDRGFPVSLQARDQVCHFVTMCIFTCTGQHASVHLGQLDWYSWVPNAPCTMRLPPPTTKDATLETVMATLPNFHQASLQMSITWQLGRRQPVMVAVGQHEEEYFSGPEPKAVLKKFREELAALDKEIEIRNAKLDMPYEYLRPSVVENSVAI,seq_89dc31319810b0d0,8.1,0.9084850188786496,s^(-1),wildtype,SABIO,,4.0 +fold1_WT_idx001258,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1258,1.1.1.209,Mus musculus,(1s)-(+)-camphorquinone,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MALSKISPTEGSRRILEDHHIDEDVGFALPHPLVELPDAYSPWVLVARNLPVLIENGQLREEVEKLPTLSTDGLRGHRLQRLAHLALGYITMAYVWNRGDDDVRKVLPRNIAVPYCELSEKLGLPPILSYADCVLANWKKKDPNGPMTYENMDILFSFPGGDCDKGFFLVSLLVEIAASPAIKAIPTVSSAVERQDLKALEKALHDIATSLEKAKEIFKRMRDFVDPDTFFHVLRIYLSGWKCSSKLPEGLLYEGVWDTPKMFSGGSAGQSSIFQSLDVLLGIKHEAGKESPAEFLQEMREYMPPAHRNFLFFLESAPPVREFVISRHNEDLTKAYNECVNGLVSVRKFHLAIVDTYIMKPSKKKPTDGDKSEEPSNVESRGTGGTNPMTFLRSVKDTTEKALLSWP,seq_8ff615cad7527de9,14.545,1.162713725583078,s^(-1),wildtype,SABIO,,5.0 +fold1_MD_idx001259,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1259,1.1.1.209,Mus musculus,"9,10-phenanthroquinone",C=C(C)CCOP(=O)(O)OP(=O)(O)O,MTGLYELVWRVLHALLCLHRTLTSWLRVRFGTWNWIWRRCCRAASAAVLAPLGFTLRKPPAVGRNRRHHRHPRGGSCLAAAHHRMRWRADGRSLEKLPVHMGLVITEVEQEPSFSDIASLVVWCMAVGISYISVYDHQGIFKRNNSRLMDEILKQQQELLGLDCSKYSPEFANSNDKDDQVLNCHLAVKVLSPEDGKADIVRAAQDFCQLVAQKQKRPTDLDVDTLASLLSSNGCPDPDLVLKFGPVDSTLGFLPWHIRLTEIVSLPSHLNISYEDFFSALRQYAACEQHLGK,seq_af1a16da7820c063,0.12,-0.9208187539523752,s^(-1),wildtype,SABIO,,3.0 +fold1_MD_idx001263,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1263,1.1.1.209,Mus musculus,4-nitroacetophenone,C=C(C)CCOP(=O)(O)OP(=O)(O)O,MNLEKINELTAQDMAGVNAAILEQLNSDVQLINQLGYYIVSGGGKRIRPMIAVLAARAVGYEGNAHVTIAALIEFIHTATLLHDDVVDESDMARGKATANAAFGNAASVLVGDFIYTRAFQMMTSLGSLKVLEVMSEAVNVIAEGEVLQLMNVNDPDITEENYMRVIYSKTARLFEAAAQCSGILAGCTPEEEKGLQDYGRYLGTAFQLIDDLLDYNADGEQLGKNVGDDLNEGKPTLPLLHAMHHGTPEQAQMIRTAIEQGNGRHLLEPVLEAMNACGSLEWTRQRAEEEADKAIAALQVLPDTPWREALIGLAHIAVQRDR,seq_d609aed395e196a0,0.00012,-3.9208187539523753,s^(-1),wildtype,SABIO,,1.0 +fold1_WT_idx001264,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1264,1.1.1.209,Mus musculus,4-nitroacetophenone,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MRYTPEVSLDEYGVSLQNGFLPHSPPLKTMESPYYWPWEHIVSDLPDHIRFRTIRQAVETLPVLSTSKLQGEPEWRRAYLLLAYLTHAYIWGGEKPKDVLPPAISSPFLEVSSHLELPPCATYAALNLWNYATSDPNADLTDPDLLSVTASFTGTKDEEWFLMISVALEAKGAQLIPLMLDTIHAVSIDDAQLACDSLLALSEGLKELRKLLERMYEKNRPSVFYHQLRPLLAGSKNMASAGLPNGVFYDIGDGQGQWHQYSGGSNAQSSLIQTFDIFLGVEHIATGGMKTNDAVQPRAKNGFMQEMRNYMPGPHRRFLEMLTRVSNVRAYALSHKANSPIRDAYNAAVMSLGVFRDSHIQIVTRYIIMAAKAKPPTNESTQVNLATSTTTHMRDKNEKLTGGIHGTGGTDLIPFLKQTRDTTKATASYD,seq_6e4df0e0c66560ac,31.88667,1.50360916721608,s^(-1),wildtype,SABIO,,5.0 +fold1_MD_idx001285,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1285,1.1.1.21,Homo sapiens,nadph,NCCCC(=O)O,MNSNKELMQRRSQAIPRGVGQIHPIFADRAENCRVWDVEGREYLDFAGGQAVLNTGHLHPKVVAAVEAQLKKLSHTCFQVLAYEPYLELCEIMNQKVPGDFAKKTLLVTTGSEAVENAVKIARAATKRSGTIAFSGAYHGRTHYTLALTGKVNPYSAGMGLMPGHVYRALYPCPLHGISEDDAIASIHRIFKNDAAPEDIAAIVIEPVQGEGGFYASSPAFMQRLRALCDEHGIMLIADEVQSGAGRTGTLFAMEQMGVAPDLTTFAKSIAGGFPLAGVTGRAEVMDAVAPGGLGGTYAGNPIACVAALEVLKVFEQENLLQKANDLGQKLKDGLLAIAEKHPEIGDVRGLGAMIAIELFEDGDHNKPDAKLTAEIVARARDKGLILLSCGPYYNVLRILVPLTIEDAQIRQGLEIISQCFDEAKQ,seq_9c31ffb26b9b0cf5,13.5,1.130333768495006,s^(-1),wildtype,SABIO,,5.0 +fold1_MD_idx001287,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1287,1.1.1.21,Homo sapiens,nadph,O=C([O-])CCC(=O)[O-],MNSNKELMQRRSQAIPRGVGQIHPIFADRAENCRVWDVEGREYLDFAGGIAVLNTGHLHPKVVAAVEAQLKKLSHTCFQVLAYEPYLELCEIMNQKVPGDFAKKTLLVTTGSEAVENAVKIARAATKRSGTIAFSGAYHGRTHYTLALTGKVNPYSAGMGLMPGHVYRALYPCPLHGISEDDAIASIHRIFKNDAAPEDIAAIVIEPVQGEGGFYASSPAFMQRLRALCDEHGIMLIADEAQSGAGRTGTLFAMEQMGVAPDLTTFAKSIAGGFPLAGVTGRAEVMDAVAPGGLGGTYAGNPIACVAALEVLKVFEQENLLQKANDLGQKLKDGLLAIAEKHPEIGDVRGLGAMIAIELFEDGDHNKPDAKLTAEIVARARDKGLILLSCGPYYNVLRILVPLTIEDAQIRQGLEIISQCFDEAKQ,seq_955c0ff3fd3dc4f5,1.93,0.2855573090077737,s^(-1),wildtype,SABIO,,4.0 +fold1_WT_idx001289,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1289,1.1.1.21,Homo sapiens,nadph,CCCC[N+](=O)[O-],MHFPGHSSKKEESAQAALTKLNSWFPTTKNPVIISAPMYLIANGTLAAEVSKAGGIGFVAGGSDFRPGSSHLTALSTELASARSRLGLTDRPLTPLPGIGVGLILTHTISVPYVTDTVLPILIEHSPQAVWLFANDPDFEASSEPGAKGTAKQIIEALHASGFVVFFQVGTVKDARKAAADGADVIVAQGIDAGGHQLATGSGIVSLVPEVRDMLDREFKEREVVVVAAGGVADGRGVVGALGLGAEGVVLGTRFTVAVEASTPEFRRKVILETNDGGLNTVKSHFHDQINCNTIWHNVYDGRAVRNASYDDHAAGVPFEENHKKFKEAASSGDNSRAVTWSGTAVGLIKDQRPAGDIVRELREEAKERIKKIQAFAA,seq_71187de82e7fd6f7,6.2,0.7923916894982539,s^(-1),wildtype,SABIO,,4.0 +fold1_MD_idx001293,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1293,1.1.1.21,Homo sapiens,nadph,O=C(O)CCC(=O)C(=O)O,MSSTHQLVSSMISSSSSTFLAPSNFNLRTRNACLPMAKRVNTCKCVATPQEKIEYKTKVSRNSNMSKLQAGYLFPEIARRRSAHLLKYPDAQVISLGIGDTTEPIPEVITSAMAKKAHELSTIEGYSGYGAEQGAKPLRAAIAKTFYGGLGIGDDDVFVSDGAKCDISRLQVMFGSNVTIAVQDPSYPAYVDSSVIMGQTGQFNTDVQKYGNIEYMRCTPENGFFPDLSTVGRTDIIFFCSPNNPTGAAATREQLTQLVEFAKKNGSIIVYDSAYAMYMSDDNPRSIFEIPGAEEVAMETASFSKYAGFTGVRLGWTVIPKKLLYSDGFPVAKDFNRIICTCFNGASNISQAGALACLTPEGLEAMHKVIGFYKENTNIIIDTFTSLGYDVYGGKNASYVWVHFPNQSSWDVFAEILEKTHVVTTPGSGFGPGGEGFVRVSAFGHRENILEACRRFKQLYK,seq_dba0e21a69cea512,1.87,0.2718416065364989,s^(-1),wildtype,SABIO,,4.0 +fold1_MD_idx001297,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1297,1.1.1.21,Homo sapiens,nadph,N[C@@H](CCCC(=O)O)C(=O)O,MKPLSWSEAFGKGAGRIQAETIRELLKLTQRPGILSFAGGLPAPELFPKEEAAEAAARILREKGEVALQYSPTEGYAPLRAFVAEWIGVRPEEVLITTGSQQALDLVGKVFLDEGSPVLLEAPSYMGAIQAFRLQGPRFLTVPAGEEGPDLDALEEVLKRERPRFLYLIPSFQNPTGGLTPLPARKRLLQMVMERGLVVVEDDAYRELYFGEARLPSLFELAREAGYPGVIYLGSFSKVLSPGLRVAFAVAHPEALQKLVQAKQGADLHTPMLNQMLVHELLKEGFSERLERVRRVYREKAQAMLHALDREVPKEVRYTRPKGGMFVWMELPKGLSAEGLFRRALEENVAFVPGGPFFANGGGENTLRLSYATLDREGIAEGVRRLGRALKGLLALV,seq_dc64438a39a1fe34,0.04,-1.3979400086720375,s^(-1),wildtype,SABIO,,2.0 +fold1_MD_idx001300,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1300,1.1.1.21,Homo sapiens,nadph,O=C(O)CCC(=O)C(=O)O,MKPLSWSEAFGKGAGRIQASTIQELLKLTQRPGILSFAGGLPAPELFPKEEAAEAAARILREKGEVALQYSPTEGYAPLRAFVAEWIGVRPEEVLITTGSQQALDLVGKVFLDEGSPVLLEAPSYMGAIQAFRLQGPRFLTVPAGEEGPDLDALEEVLKRERPRFLYLIPSFQNPTGGLTPLPARKRLLQMVMERGLVVVEDDAYRELYFGEARLPSLFELAREAGYPGVIYLGSFSKVLSPGLRVAFAVAHPEALQKLVQAKQGADLHTPMLNQMLVHELLKEGFSERLERVRRVYREKAQAMLHALDREVPKEVRYTRPKGGMFVWMELPKGLSAEGLFRRALEENVAFVPGGPFFANGGGENTLRLSYATLDREGIAEGVRRLGRALKGLLALV,seq_590cb4fc9e4b5fda,0.083,-1.080921907623926,s^(-1),wildtype,SABIO,,2.0 +fold1_WT_idx001304,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1304,1.1.1.21,Homo sapiens,nadph,COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341,METPILIKLGNGLSIPSVQELAKLTLAEIPSRYTCTGESPLNNIGASVTDDETVPVIDLQNLLSPEPVVGKLELDKLHSACKEWGFFQLVNHGVDALLMDNIKSEIKGFFNLPMNEKTKYGQQDGDFEGFGQPYIESEDQRLDWTEVFSMLSLPLHLRKPHLFPELPLPFRETLESYLSKMKKLSTVVFEMLEKSLQLVEIKGMTDLFEDGLQTMRMNYYPPCPRPELVLGLTSHSDFSGLTILLQLNEVEGLQIRKEERWISIKPLPDAFIVNVGDILEIMTNGIYRSVEHRAVVNSTKERLSIATFHDSKLESEIGPISSLVTPETPALFKRGRYEDILKENLSRKLDGKSFLDYMRM,seq_68279fa718d0ff43,0.011,-1.958607314841775,s^(-1),wildtype,SABIO,,2.0 +fold1_MD_idx001309,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1309,1.1.1.21,Homo sapiens,nadph,C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O,MKTLSPAVITLLWRQDAAEFYFSRLSHLPWAMLLHSGYADHPYSRFDIVVAEPICTLTTFGKETVVSESEKRTTTTDDPLQVLQQVLDRADIRPTHNEDLPFQGGALGLFGYDLGRRFESLPEIAEQDIVLPDMAVGIYDWALIVDHQRHTVSLLSHNDVNARRAWLESQQFSPQEDFTLTSDWQSNMTREQYGEKFRQVQEYLHSGDCYQVNLAQRFHATYSGDEWQAFLQLNQANRAPFSAFLRLEQGAILSLSPERFILCDNSEIQTRPIAGTLPRLPDPQEDSKQAVKLANSAKDRAENLMIVDLMRNDIGRVAVAGSVKVPELFVVEPFPAVHHLVSTITAQLPEQLHASDLLRAAFPGGSITGAPKVRAMEIIDELEPQRRNAWCGSIGYLSFCGNMDTSITIRTLTAINGQIFCSAGGGIVADSQEEAEYQETFDKVNRILKQLEK,seq_745604a85c3c4a06,0.033,-1.4814860601221125,s^(-1),wildtype,SABIO,,2.0 +fold1_MD_idx001314,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1314,1.1.1.21,Homo sapiens,nadph,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MQEIIDQFAIDKEKMEIIVSKLLEEMENGLQDKPSTLQMLPTYAPIPTGKEVGTFMGIDVGGTNLRVLLLEIPEPGVRGELKSVECIMPKTSTTVDQFFGFIAQKIKEFVENNNLKEKEIKAGLTFSFAVEQIAIDKGIQQSWTKGWDVKESIGKDIVEIFHNQLAKINVNNIRIVAFINDTTGTFANLAYDDASCGMGLIFGTGTNGCYIEKTSNFAASKLKSVYKEDYMIVNTEWGGLQFPELGLNRFDDMINDVSVNKDQQRYEKMSSGIYMGWLARLAIRELIEKKVIFERYADAEVFSNSPDDTQFNDKKKYSSRHTEIVEDTSPELSRVDTILKSLGVNDSTLEERKILKAITEAVVKRAAYLSAAATVALYRKMVPYMKERTTAGIDGTVYEKSVPFKRFYLEAIRLLQPKENFTCQLSKDGSGLGAVIVAAAVACKH,seq_99d3a470b4bed7f7,102.0,2.008600171761917,s^(-1),wildtype,SABIO,,6.0 +fold1_WT_idx001317,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1317,1.1.1.21,Homo sapiens,nadph,Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,MSTYPINAPGQSADAAVLIVGGGPTGLIAANELLRRGVSCRMIDRLPVAHQTSKSCTIHARSMEMMEHIGIAARYIETGVRSNGFTFNFENTDANALLDFSVLPGRYPFITIYNQNETERVLRHDLEATYSFQPEWGTQLLALNQDENGIRADLRLKDGTKQTISPRWVIGADGVRSRVRECLGIAYEGEDYEENVLQMMDVGIQDFEAGDDWIHYFIGQDKFVFVTKLPGSNYRVIISDLGGANKSNLEETREAFQGYLSSFDDHATLDEPRWATKWRVWKRMATAYRKGNVFLAGDAAHCHSPSGGSGMNVGMQDAFNLGWKIAMVERGEAKPDLLDTYHTERTPVAQQLLEGTHAMHEIIMGHGKGLTDRIELTQAPGWHDAATYRVSGMSYNYRDQLVSFNDDRLAGPSAGDRIPDAELAPRIRLFDLVRNTRPTLLVAPATEAEVAEAEKLRDLIREQWPLVKPVLVRPQGSEESIEGDVHVDSYGQLKREWGDNAKGWAALLRPDNYIHARAGLDRGDLLVQAIDAMLVRCA,seq_eb5d2d5dea87810a,2.76,0.4409090820652177,s^(-1),wildtype,SABIO,,4.0 +fold1_MD_idx001320,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1320,1.1.1.21,Homo sapiens,nadph,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSGASSSEQNNNSYETKTPNLRMSEKKCSWASYMTNSPTLIVMIGLPARGKTYVSKKLTRYLNWIGVPTKVFNLGVYRREAVKSYKSYDFFRHDNEEAMKIRKQCALVALEDVKAYLTEENGQIAVFDATNTTRERRDMILNFAEQNSFKVFFVESVCDDPDVIAANILEVKVSSPDYPERNRENVMEDFLKRIECYKVTYRPLDPDNYDKDLSFIKVINVGQRFLVNRVQDYIQSKIVYYLMNIHVQPRTIYLCRHGESEFNLLGKIGGDSGLSVRGKQFAQALRKFLEEQEITDLKVWTSQLKRTIQTAESLGVPYEQWKILNEIDAGVCEEMTYAEIEKRYPEEFALRDQEKYLYRYPGGESYQDLVQRLEPVIMELERQGNVLVISHQAVMRCLLAYFLDKGADELPYLRCPLHTIFKLTPVAAGCKVETIKLNVEAVNTHRDKPTNNFPKNQTPVRMRRNSFTPLSSSNTIRRPRNYSVGSRPLKPLSPLRAQDMQEGAD,seq_f646ee3f6bd91fd8,1.5,0.1760912590556812,s^(-1),wildtype,SABIO,,4.0 +fold1_WT_idx001326,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1326,1.1.1.21,Homo sapiens,nadph,CC(=O)c1ccc(O)cc1,MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFARTTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGKRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG,seq_71dfe7119ee469ec,10.1,1.0043213737826426,s^(-1),wildtype,SABIO,,5.0 +fold1_MD_idx001327,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1327,1.1.1.21,Homo sapiens,nadph,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MLDDRARMEAAKKEKVEQILAEFQLQEEDLKKVMRRMQKEMDRGLRLETHEEASVKMLPTYVRSTPEGSEVGDFLSLDLGGTNFRVMLVKVGEGEEGQWSVKTKHQMYSIPEDAMTGTAEMLFDYISECISDFLDKHQMKHKKLPLGFTFSFPVRHEDIDKGILLNWTKGFKASGAEGNNVVGLLRDAIKRRGDFEMDVVAMVADTVATMISCYYEDHQCEVGMIVGTGCNACYMEEMQNVELVEGDEGRMCVNTEWGAFGDSGELDEFLLEYDRLVDESSANPGQQLYEKLIGGKYMGELVRLVLLRLVDENLLFHGEASEQLRTRGAFETRFVSQVESDTGDRKQIYNILSTLGLRPSTTDCDIVRRACESVSTRAAHMCSAGLAGVINRMRESRSEDVMRITVGVDGSVYKLHPSFKERFHASVRRLTPSCEITFIESEEGSGRGAALVSAVACKKACMLGQ,seq_1d7fb12104f016e2,5.6,0.7481880270062004,s^(-1),wildtype,SABIO,,4.0 +fold1_WT_idx001327,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1327,1.1.1.21,Homo sapiens,nadph,CCC(=O)c1ccc(O)cc1,MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFARTTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGKRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG,seq_71dfe7119ee469ec,10.6,1.0253058652647702,s^(-1),wildtype,SABIO,,5.0 +fold1_MD_idx001335,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1335,1.1.1.21,Homo sapiens,nadph,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MLDDRARMEAAKKEKVEQILAEFQLQEEDLKKVMRRMQKEMDRGLRLETHEEASVKMLPTYVRSTPEGSEVGDFLSLDLGGTNFRVMLVKVGEGEEGQWSVKTKHQMYSIPEDAMTGTAEMLFDYISECISDFLDKHQMKHKKLPLGFTFSFPVRHEDIDKGILLNWTKGFKASGAEGNNVVGLLRDAIKRRGDFEMDVVAMVNDTVATMISCCYEDHQCEVGMIVGTGCNACYMEEMQNVELVEGDEGRMCVNTEWGAFGDSGELDEFLLEYDRLVDESSANPGQQLYEKLIGGKYMGELVRLVLLRLVDENLLFHGEASEQLRTRGAFETRFVSQVESDTGDRKQIYNILSTLGLRPSTTDCDIVRRACESVSTRAAHMCSAGLAGVINRMRESRSEDVMRITVGVDGSVYKLHPSFKERFHASVRRLTPSCEITFIESEEGSGRGAALVSAVACKKACMLGQ,seq_13591f8071260223,24.0,1.380211241711606,s^(-1),wildtype,SABIO,,5.0 +fold1_WT_idx001335,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1335,1.1.1.21,Homo sapiens,nadph,O=Cc1ccc[nH]1,MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFARTTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGKRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG,seq_71dfe7119ee469ec,8.6,0.9344984512435676,s^(-1),wildtype,SABIO,,4.0 +fold1_MD_idx001336,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1336,1.1.1.21,Homo sapiens,nadph,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSALPQLYIQCNPLLDVSAPVDDAFLEKYKVQKTSACLMEEIHKGIFEELEQHPNVTYVPGGSGLNTARVAQWIAQAPKSSLFNYVGCASDDKYGKILKEAAEKNGVNMHLEYTTKAPTGSCAVCISGKDASLVANLSAANLLSADHMHSSDVVETLKGCQLYYLTGFTLTIDVNYVLQVAEAARASGGQFMMNLSAPFVLQYFTESFNKAAPYLDVIFGNEVEAKALADAMKWNPASTHNLAKKAAMELPYSGTRDRIVDFTQGSQPTVYATRSGKTGSVTVQPIAHDIIVDLNGAGDAFVGGFLAAYAMSCSIQRCCEVGNYAAGVIIQHNGCTYPEKPSISP,seq_612f662d77ff38b7,0.065,-1.1870866433571443,s^(-1),wildtype,SABIO,,2.0 +fold1_MD_idx001339,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1339,1.1.1.21,Homo sapiens,nadph,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSALPQLYIQCNPLLDVSAPVDDAFLEKYKVQKTSACLMEEIHKGIFEELEQHPNVTYVPGGSGLNTAKVAQWIAQAPKSSLFNYVGCASDDKYGKILKEAAEKNGVNMHLEYTTKAPTGSCAVCISGKDASLVANLSAANLLSADHMHSSDVVETLKGCQLYYLTGFTLTIDVNYVLQVAEAARASGGQFMMNLSAPFVLQYFTESFNKAAPYLDVIFGNEVEAKALADAMKWNPASTHNLAKKAAMELPYSGTRDRIVDFTQGSQPTVYATRSGKTGSVTVQPIAHDIIVDLNGAGDAFVGGFLAAYAMSCSIQRCCEVGNYAAGVIIQHNGCTYPEKPSISP,seq_3cfebc162636a9e6,0.007666667,-2.115393399819701,s^(-1),wildtype,SABIO,,1.0 +fold1_MD_idx001343,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1343,1.1.1.21,Homo sapiens,nadph,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MASYPCHQHASAFDQAARSRGHSNRRTALRPRRQQEATEVRLEQKMPTLLRVYIDGPLGMGKTTTTQLLVALGSRDDIVYVPEPMTYWQVLGASETIANIYTTQHRLDQGEISAGDAAVVMTSAQITFGMPYAVTDAVLAPHIGGEAGSSHAPPPALTLIFDRHPIAALLCFPAARYLMGSMTPQAVLAFVALIPPTLPGTNIVLGALPEDRHIDRLAKRQRPGERLDLAMLAAIRRVYGLLANTVRYLQGGGSWREDWGQLSGTAVPPQGAEPQSNAGPRPHIGDTLFTLFRAPELLAPNGDLYNVFAWALDVLAKRLRPMHVFILDYDQSPAGCRDALLQLTSGMVQTHVTTPGSIPTICDLARTFAREMGEAN,seq_b6fcae275f327e35,0.04,-1.3979400086720375,s^(-1),wildtype,SABIO,,2.0 +fold1_MD_idx001350,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1350,1.1.1.21,Homo sapiens,nadph,Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O,MSGKLTVITGPMYSGKTTELLSFVEIYKLGKKKVAVFKPKIDSRYHSTMIVSASGNGVEAHVIERPEEMRKYIEEDTRGVFIDEVQFFNPSLFEVVKDLLDRGIDVFCAGLDLTHKQNPFETTALLLSLADTVIKKKAVCHRCGEYNATLTLKVAGGEEEIDVGGQEKYIAVCRDCYNTLKKRV,seq_5b11e33132885aa9,0.51,-0.2924298239020636,s^(-1),wildtype,SABIO,,3.0 +fold1_WT_idx001357,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1357,1.1.1.21,Homo sapiens,nadph,CCOc1ccc2nc3ccc(=O)cc-3oc2c1,MALSQSVPFSATELLLASAIFCLVFWVLKGLRPRVPKGLKSPPEPWGWPLLGHVLTLGKNPHLALSRMSQRYGDVLQIRIGSTPVLVLSRLDTIRQALVRQGDDFKGRPDLYTSTLITDGQSLTFSTDSGPVWAARRRLAQNALNTFSIASDPASSSSCYLEEHVSKEAKALISRLQELMAGPGHFDPYNQVVVSVANVIGAMCFGQHFPESSDEMLSLVKNTHEFVETASSGNPLDFFPILRYLPNPALQRFKAFNQRFLWFLQKTVQEHYQDFDKNSVRDITGALFKHSKKGPRASGNLIPQEKIVNLVNDIFGAGFDTVTTAISWSLMYLVTKPEIQRKIQKELDTVIGRERRPRLSDRPQLPYLEAFILETFRHSSFLPFTIPHSTTRDTTLNGFYIPKKCCVFVNQWQVNHDPELWEDPSEFRPERFLTADGTAINKPLSEKMMLFGMGKRRCIGEVLAKWEIFLFLAILLQQLEFSVPPGVKVDLTPIYGLTMKHARCEHVQARLRFSIN,seq_4bfbd8c396c68f91,0.0185,-1.7328282715969865,s^(-1),wildtype,SABIO,,2.0 +fold1_MD_idx001363,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1363,1.1.1.21,Homo sapiens,d-xylose,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MVKVYAPASSANMSVGFDVLGAAVTPVDGALLGDVVTVEAAETFSLNNLGRFADKLPSEPRENIVYQCWERFCQELGKQIPVAMTLEKNMPIGSGLGSSACSVVAALMAMNEHCGKPLNDTRLLALMGELEGRISGSILYDNVAPCFLGGMQLMIEENDIISQQVPGFDEWLWVLAYPGIKVSTAEARAILPAQYRRQDCIAHGRHLAGFIHACYSRQPELAAKLMKDVIAEPYRERLLPGFRQARQAVAEIGAVASGISGSGPTLFALCDKPETAQRVADWLGKNYLQNQEGFVHICRLDTAGARVLEN,seq_ffb6a6269e9fc1a6,2.51,0.3996737214810381,s^(-1),wildtype,SABIO,,4.0 +fold1_WT_idx001376,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1376,1.1.1.21,Bos taurus,nadph,Cc1c2ccccc2c(C)c2c1ccc1ccccc12,MATSLSADSPQQLSSLSTQQTTLLLLFSVLAAVHLGQWLLRQWQRKPWSSPPGPFPWPLIGNAAAVGQASHLYFARLARRYGDVFQIRLGSCPVVVLNGESAIHQALVQQGSIFADRPPFASFRVVSGGRSLAFGHYSEHWKTQRRSAYSTMRAFSTRHPRSRGLLEGHALAEARELVAVLVRRCAGGAFLDPTQPVIVAVANVMSAVCFGCRYNHDDAEFLELLSHNEEFGRTVGAGSLVDVLPWLQLFPNPVRTTFRKFEQLNRNFSNFVLDKFLRHRESLVPGAAPRDMTDAFILSAEKKASGAPGDDSSGLDLEDVPATITDIFGASQDTLSTALLWLLILFTRYPDVQARVQAELDQVVGRDRLPCMSDQPNLPYVMAFLYESMRFSSFLPVTIPHATTANTFVLGYYIPKNTVVFVNQWSVNHDPAKWPNPEDFDPARFLDKDGFINKALASSVMIFSVGKRRCIGEELSKMLLFLFISILAHQCNFKANQNESSNMSFSYGLTIKPKSFRIHVSLRESMELLDNAVKKLQTEEGCK,seq_8d3764e50653eae5,0.138,-0.8601209135987634,s^(-1),wildtype,SABIO,,3.0 +fold1_MD_idx001377,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1377,1.1.1.21,Bos taurus,nadph,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O,MAALRQPQVAELLAEARRAFREEFGAEPELAVSAPGRVNLIGEHTDYNQGLVLPMALELMTVLVGSPRKDGLVSLLTTSEGADEPQRLQFPLPTAQRSLEPGTPRWANYVKGVIQYYPAAPLPGFSAVVVSSVPLGGGLSSSASLEVATYTFLQQLCPDSGTIAARAQVCQQAEHSFAGMPCGIMDQFISLMGQKGHALLIDCRSLETSLVPLSDPKLAVLITNSNVRHSLASSEYPVRRRQCEEVARALGKESLREVQLEELEAARDLVSKEGFRRARHVVGEIRRTAQAAAALRRGDYRAFGRLMVESHRSLRDDYEVSCPELDQLVEAALAVPGVYGSRMTGGGFSGCTVTLLEASAAPHAMRHIQEHYGGTATFYLSQAADGAKVLCL,seq_7d1eddc2fe62f043,1.8,0.255272505103306,s^(-1),wildtype,SABIO,,4.0 +fold1_WT_idx001378,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1378,1.1.1.21,Bos taurus,nadph,CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,MDSLVVLVLCLSCLLLLSLWRQSSGRGKLPPGPTPLPVIGNILQIGIKDISKSLTNLSKVYGPVFTLYFGLKPIVVLHGYEAVKEALIDLGEEFSGRGIFPLAERANRGFGIVFSNGKKWKEIRRFSLMTLRNFGMGKRSIEDRVQEEARCLVEELRKTKASPCDPTFILGCAPCNVICSIIFHKRFDYKDQQFLNLMEKLNENIKILSSPWIQICNNFSPIIDYFPGTHNKLLKNVAFMKSYILEKVKEHQESMDMNNPQDFIDCFLMKMEKEKHNQPSEFTIESLENTAVDLFGAGTETTSTTLRYALLLLLKHPEVTAKVQEEIERVIGRNRSPCMQDRSHMPYTDAVVHEVQRYIDLLPTSLPHAVTCDIKFRNYLIPKGTTILISLTSVLHDNKEFPNPEMFDPHHFLDEGGNFKKSKYFMPFSAGKRICVGEALAGMELFLFLTSILQNFNLKSLVDPKNLDTTPVVNGFASVPPFYQLCFIPV,seq_40575e63939ceb3a,0.09833333,-1.0072992534633465,s^(-1),wildtype,SABIO,,2.0 +fold1_WT_idx001391,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1391,1.1.1.21,Homo sapiens,hydroxyacetone,CC1=CC[C@@]23C[C@@H]1C(C)(C)[C@@H]2CC[C@H]3C,MQFFSLVSIFLFLSFLFLLRKWKNSNSQSKKLPPGPWKLPLLGSMLHMVGGLPHHVLRDLAKKYGPLMHLQLGEVSAVVVTSPDMAKEVLKTHDIAFASRPKLLAPEIVCYNRSDIAFCPYGDYWRQMRKICVLEVLSAKNVRSFSSIRRDEVLRLVNFVRSSTSEPVNFTERLFLFTSSMTCRSAFGKVFKEQETFIQLIKEVIGLAGGFDVADIFPSLKFLHVLTGMEGKIMKAHHKVDAIVEDVINEHKKNLAMGKTNGALGGEDLIDVLLRLMNDGGLQFPITNDNIKAIIFDMFAAGTETSSSTLVWAMVQMMRNPTILAKAQAEVREAFKGKETFDENDVEELKYLKLVIKETLRLHPPVPLLVPRECREETEINGYTIPVKTKVMVNVWALGRDPKYWDDADNFKPERFEQCSVDFIGNNFEYLPFGGGRRICPGISFGLANVYLPLAQLLYHFDWKLPTGMEPKDLDLTELVGVTAARKSDLMLVATPYQPSRE,seq_ba5dec3354d73a7c,0.1,-1.0,s^(-1),wildtype,SABIO,,2.0 +fold1_WT_idx001398,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1398,1.1.1.21,Homo sapiens,phenylglyoxal,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C,MWELVALLLLTLAYLFWPKRRCPGAKYPKSLLSLPLVGSLPFLPRHGHMHNNFFKLQKKYGPIYSVRMGTKTTVIVGHHQLAKEVLIKKGKDFSGRPQMATLDIASNNRKGIAFADSGAHWQLHRRLAMATFALFKDGDQKLEKIICQEISTLCDMLATHNGQSIDISFPVFVAVTNVISLICFNTSYKNGDPELNVIQNYNEGIIDNLSKDSLVDLVPWLKIFPNKTLEKLKSHVKIRNDLLNKILENYKEKFRSDSITNMLDTLMQAKMNSDNGNAGPDQDSELLSDNHILTTIGDIFGAGVETTTSVVKWTLAFLLHNPQVKKKLYEEIDQNVGFSRTPTISDRNRLLLLEATIREVLRLRPVAPMLIPHKANVDSSIGEFAVDKGTEVIINLWALHHNEKEWHQPDQFMPERFLNPAGTQLISPSVSYLPFGAGPRSCIGEILARQELFLIMAWLLQRFDLEVPDDGQLPSLEGIPKVVFLIDSFKVKIKVRQAWREAQAEGST,seq_8f81f82191ff79c4,0.008716665,-2.059649644555475,s^(-1),wildtype,SABIO,,1.0 +fold1_WT_idx001401,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1401,1.1.1.21,Homo sapiens,phenylglyoxal,C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12,MWKLWRAEEGAAALGGALFLLLFALGVRQLLKQRRPMGFPPGPPGLPFIGNIYSLAASSELPHVYMRKQSQVYGEIFSLDLGGISTVVLNGYDVVKECLVHQSEIFADRPCLPLFMKMTKMGGLLNSRYGRGWVDHRRLAVNSFRYFGYGQKSFESKILEETKFFNDAIETYKGRPFDFKQLITNAVSNITNLIIFGERFTYEDTDFQHMIELFSENVELAASASVFLYNAFPWIGILPFGKHQQLFRNAAVVYDFLSRLIEKASVNRKPQLPQHFVDAYLDEMDQGKNDPSSTFSKENLIFSVGELIIAGTETTTNVLRWAILFMALYPNIQGQVQKEIDLIMGPNGKPSWDDKCKMPYTEAVLHEVLRFCNIVPLGIFHATSEDAVVRGYSIPKGTTVITNLYSVHFDEKYWRDPEVFHPERFLDSSGYFAKKEALVPFSLGRRHCLGEHLARMEMFLFFTALLQRFHLHFPHELVPDLKPRLGMTLQPQPYLICAERR,seq_23eefe4961684291,0.01016667,-1.9928212729812669,s^(-1),wildtype,SABIO,,2.0 +fold1_WT_idx001407,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1407,1.1.1.21,Sus scrofa,glyceraldehyde,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O,MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSIIFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQMEYLDMVVNETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFSKKNKDNIDPYIYTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLGGLLQPEKPVVLKVESRDGTVSGA,seq_196728683f61132c,1.3,0.1139433523068367,s^(-1),wildtype,SABIO,,4.0 +fold1_WT_idx001409,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1409,1.1.1.21,Sus scrofa,d-xylose,Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1,MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSIIFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQMEYLDMVVNETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFSKKNKDNIDPYIYTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLGGLLQPEKPVVLKVESRDGTVSGA,seq_196728683f61132c,0.045,-1.3467874862246565,s^(-1),wildtype,SABIO,,2.0 +fold1_MD_idx001413,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1413,1.1.1.21,Homo sapiens,4-hydroxy-2-nonenal,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKVLVINAGTSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,seq_6c3eeb0d3be514dd,107.0,2.0293837776852097,s^(-1),wildtype,SABIO,,6.0 +fold1_MD_idx001415,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1415,1.1.1.21,Homo sapiens,4-bromophenylglyoxal,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKVLVINAGSTSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,seq_5f2a2acd9606db94,191.0,2.281033367247728,s^(-1),wildtype,SABIO,,6.0 +fold1_WT_idx001418,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1418,1.1.1.21,Homo sapiens,1-naphthaldehyde,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MWKLWRAEEGAAALGGALFLLLFALGVRQLLKQRRPMGFPPGPPGLPFIGNIYSLAASSELPHVYMRKQSQVYGEIFSLDLGGISTVVLNGYDVVKECLVHQSEIFADRPCLPLFMKMTKMGGLLNSRYGRGWVDHRRLAVNSFRYFGYGQKSFESKILEETKFFNDAIETYKGRPFDFKQLITNAVSNITNLIIFGERFTYEDTDFQHMIELFSENVELAASASVFLYNAFPWIGILPFGKHQQLFRNAAVVYDFLSRLIEKASVNRKPQLPQHFVDAYLDEMDQGKNDPSSTFSKENLIFSVGELIIAGTETTTNVLRWAILFMALYPNIQGQVQKEIDLIMGPNGKPSWDDKCKMPYTEAVLHEVLRFCNIVPLGIFHATSEDAVVRGYSIPKGTTVITNLYSVHFDEKYWRDPEVFHPERFLDSSGYFAKKEALVPFSLGRRHCLGEHLARMEMFLFFTALLQRFHLHFPHELVPDLKPRLGMTLQPQPYLICAERR,seq_23eefe4961684291,0.0195,-1.709965388637482,s^(-1),wildtype,SABIO,,2.0 +fold1_WT_idx001423,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1423,1.1.1.21,Candida tenuis,p-nitrobenzaldehyde,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MAAVVLENGVLSRKLSDFGQETSYIEDNSNQNGAISLIFSLKEEVGALAKVLRLFEENDINLTHIESRPSRLNKDEYEFFTYLDKRTKPVLGSIIKSLRNDIGATVHELSRDKEKNTVPWFPRTIQELDRFANQILSYGAELDADHPGFKDPVYRARRKQFADIAYNYRHGQPIPRVEYTEEEKQTWGTVFRTLKALYKTHACYEHNHIFPLLEKYCGFREDNIPQLEDVSQFLQTCTGFRLRPVAGLLSSRDFLGGLAFRVFHCTQYIRHGSKPMYTPEPDICHELLGHVPLFSDRSFAQFSQEIGLASLGAPDEYIEKLATIYWFTVEFGLCKEGDSIKAYGAGLLSSFGELQYCLSDKPKLLPLELEKTACQEYSVTEFQPLYYVAESFSDAKEKVRTFAATIPRPFSVRYDPYTQRVEVLDNTQQLKILADSINSEVGILCNALQKIKS,seq_4ca00a09673024c1,0.55,-0.2596373105057561,s^(-1),wildtype,SABIO,,3.0 +fold1_MD_idx001426,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1426,1.1.1.21,Bos taurus,d-glucose,CC(=O)[O-],MKVLVINAGSASLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,seq_1f984425d87ab022,330.0,2.5185139398778875,s^(-1),wildtype,SABIO,,6.0 +fold1_WT_idx001427,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1427,1.1.1.21,Bos taurus,d-glucose,N[C@@H](Cc1ccccc1)C(=O)O,MPTPSAPSPQPKGFRRAVSEQDAKQAEAVTSPRFIGRRQSLIEDARKEREAAAAAAAAAVASSEPGNPLEAVVFEERDGNAVLNLLFSLRGTKPSSLSRAVKVFETFEAKIHHLETRPAQRPLAGSPHLEYFVRFEVPSGDLAALLSSVRRVSDDVRSAREDKVPWFPRKVSELDKCHHLVTKFDPDLDLDHPGFSDQVYRQRRKLIAEIAFQYKHGEPIPHVEYTAEEIATWKEVYVTLKGLYATHACREHLEGFQLLERYCGYREDSIPQLEDVSRFLKERTGFQLRPVAGLLSARDFLASLAFRVFQCTQYIRHASSPMHSPEPDCCHELLGHVPMLADRTFAQFSQDIGLASLGASDEEIEKLSTVYWFTVEFGLCKQNGELKAYGAGLLSSYGELLHSLSEEPEVRAFDPDTAAVQPYQDQTYQPVYFVSESFNDAKDKLRNYASRIQRPFSVKFDPYTLAIDVLDSPHTIQRSLEGVQDELHTLAHALSAIS,seq_d6d9df851a78c4a6,1.6,0.2041199826559248,s^(-1),wildtype,BRENDA,,4.0 +fold1_MD_idx001428,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1428,1.1.1.21,Bos taurus,d-glucose,CC(=O)[O-],MKVLVINAGSSSLRYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,seq_167bc015ec4d8f39,482.0,2.6830470382388496,s^(-1),wildtype,BRENDA,,6.0 +fold1_MD_idx001433,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1433,1.1.1.21,Homo sapiens,glyceraldehyde,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPAHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,seq_dd23d0a3443b0c05,150.0,2.1760912590556813,s^(-1),wildtype,SABIO,,6.0 +fold1_MD_idx001438,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1438,1.1.1.21,Homo sapiens,9-cis-retinal,CC(=O)OP(=O)(O)O,MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVAHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,seq_527b198a961bcb44,3869.0,3.587598729721245,s^(-1),wildtype,SABIO,,7.0 +fold1_WT_idx001438,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1438,1.1.1.21,Homo sapiens,9-cis-retinal,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,MSLIATVGPTGGVKNRLNIVDFVKNEKFFTLYVRSLELLQAKEQHDYSSFFQLAGIHGLPFTEWAKERPSMNLYKAGYCTHGQVLFPTWHRTYLSVLEQILQGAAIEVAKKFTSNQTDWVQAAQDLRQPYWDWGFELMPPDEVIKNEEVNITNYDGKKISVKNPILRYHFHPIDPSFKPYGDFATWRTTVRNPDRNRREDIPGLIKKMRLEEGQIREKTYNMLKFNDAWERFSNHGISDDQHANSLESVHDDIHVMVGYGKIEGHMDHPFFAAFDPIFWLHHTNVDRLLSLWKAINPDVWVTSGRNRDGTMGIAPNAQINSETPLEPFYQSGDKVWTSASLADTARLGYSYPDFDKLVGGTKELIRDAIDDLIDERYGSKPSSGARNTAFDLLADFKGITKEHKEDLKMYDWTIHVAFKKFELKESFSLLFYFASDGGDYDQENCFVGSINAFRGTAPETCANCQDNENLIQEGFIHLNHYLARDLESFEPQDVHKFLKEKGLSYKLYSRGDKPLTSLSVKIEGRPLHLPPGEHRPKYDHTQARVVFDDVAVHVIN,seq_58aa359f3783d276,6.2,0.7923916894982539,s^(-1),wildtype,SABIO,,4.0 +fold1_MD_idx001445,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1445,1.1.1.21,Homo sapiens,dimethylglyoxal,CCC(=O)[O-],MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTALEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,seq_11dad720cbc32e9a,8.5,0.9294189257142929,s^(-1),wildtype,SABIO,,4.0 +fold1_WT_idx001455,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1455,1.1.1.213,Rattus norvegicus,5alpha-androstane-3alpha-ol-17-one,COc1ccccc1O,MSRQSISLRFPLLLLLLSPSPVFSADPGAPAPVNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPEIWTWLRTTLRPSPSFIHFLLTHGRWLWDFVNATFIRDTLMRLVLTVRSNLIPSPPTYNIAHDYISWESFSNVSYYTRILPSVPRDCPTPMDTKGKKQLPDAEFLSRRFLLRRKFIPDPQSTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDNLERQYQLRLFKDGKLKYQMLNGEVYPPSVEEAPVLMHYPRGIPPQSQMAVGQEVFGLLPGLMLYATIWLREHNRVCDLLKAEHPTWGDEQLFQTARLILIGETIKIVIEEYVQQLSGYFLQLKFDPELLFGAQFQYRNRIAMEFNQLYHWHPLMPDSFRVGPQDYSYEQFLFNTSMLVDYGVEALVDAFSRQPAGRIGGGRNIDHHILHVAVDVIKESRVLRLQPFNEYRKRFGMKPYTSFQELTGEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEMGAPFSLKGLLGNPICSPEYWKASTFGGEVGFNLVKTATLKKLVCLNTKTCPYVSFHVPDPRQEDRPGVERPPTEL,seq_4b37b103e77d7311,17.0,1.230448921378274,s^(-1),wildtype,SABIO,,5.0 +fold1_WT_idx001456,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1456,1.1.1.213,Rattus norvegicus,5alpha-androstane-3alpha-ol-17-one,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-],MLARALLLCAVLALSHTANPCCSHPCQNRGVCMSVGFDQYKCDCTRTGFYGENCSTPEFLTRIKLFLKPTPNTVHYILTHFKGFWNVVNNIPFLRNAIMSYVLTSRSHLIDSPPTYNADYGYKSWEAFSNLSYYTRALPPVPDDCPTPLGVKGKKQLPDSNEIVEKLLLRRKFIPDPQGSNMMFAFFAQHFTHQFFKTDHKRGPAFTNGLGHGVDLNHIYGETLARQRKLRLFKDGKMKYQIIDGEMYPPTVKDTQAEMIYPPQVPEHLRFAVGQEVFGLVPGLMMYATIWLREHNRVCDVLKQEHPEWGDEQLFQTSRLILIGETIKIVIEDYVQHLSGYHFKLKFDPELLFNKQFQYQNRIAAEFNTLYHWHPLLPDTFQIHDQKYNYQQFIYNNSILLEHGITQFVESFTRQIAGRVAGGRNVPPAVQKVSQASIDQSRQMKYQSFNEYRKRFMLKPYESFEELTGEKEMSAELEALYGDIDAVELYPALLVEKPRPDAIFGETMVEVGAPFSLKGLMGNVICSPAYWKPSTFGGEVGFQIINTASIQSLICNNVKGCPFTSFSVPDPELIKTVTINASSSRSGLDDINPTVLLKERSTEL,seq_5861ed3ca30854e8,49.9,1.69810054562339,s^(-1),wildtype,SABIO,,5.0 +fold1_WT_idx001457,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1457,1.1.1.213,Rattus norvegicus,5alpha-androstane-3alpha-ol-17-one,C[N+](C)(C)[C@@H](Cc1cnc[nH]1)C(=O)[O-],MPSAESMTPSSALGQLKATGQHVLSKLQQQTSNADIIDIRRVAVEINLKTEITSMFRPKDGPRQLPTLLLYNERGLQLFERITYLEEYYLTNDEIKILTKHATEMASFIPSGAMIIELGSGNLRKVNLLLEALDNAGKAIDYYALDLSREELERTLAQVPSYKHVKCHGLLGTYDDGRDWLKAPENINKQKCILHLGSSIGNFNRSDAATFLKGFTDVLGPNDKMLIGVDACNDPARVYHAYNDKVGITHEFILNGLRNANEIIGETAFIEGDWRVIGEYVYDEEGGRHQAFYAPTRDTMVMGELIRSHDRIQIEQSLKYSKEESERLWSTAGLEQVSEWTYGNEYGLHLLAKSRMSFSLIPSVYARSALPTLDDWEALWATWDVVTRQMLPQEELLEKPIKLRNACIFYLGHIPTFLDIQLTKTTKQAPSEPAHFCKIFERGIDPDVDNPELCHAHSEIPDEWPPVEEILTYQETVRSRLRGLYAHGIANIPRNVGRAIWVGFEHELMHIETLLYMMLQSDKTLIPTHIPRPDFDKLARKAESERVPNQWFKIPAQEITIGLDDPEDGSDINKHYGWDNEKPPRRVQVAAFQAQGRPITNEEYAQYLLEKNIDKLPASWARLDNENISNGTTNSVSGHHSNRTSKQQLPSSFLEKTAVRTVYGLVPLKHALDWPVFASYDELAGCAAYMGGRIPTFEETRSIYAYADALKKKKEAERQLGRTVPAVNAHLTNNGVEITPPSSPSSETPAESSSPSDSNTTLITTEDLFSDLDGANVGFHNWHPMPITSKGNTLVGQGELGGVWEWTSSVLRKWEGFEPMELYPGYTADFFDEKHNIVLGGSWATHPRIAGRKSFVNWYQRNYPYAWVGARVVRDL,seq_ccc24770f99d8fc2,2.2683335,0.3557069067296444,s^(-1),wildtype,SABIO,,4.0 +fold1_WT_idx001467,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1467,1.1.1.213,Rattus norvegicus,nadph,[Cd+2],MTTAVTAAVSFPSTKTTSLSARSSSVISPDKISYKKVPLYYRNVSATGKMGPIRAQIASDVEAPPPAPAKVEKHSKKMEEGITVNKFKPKTPYVGRCLLNTKITGDDAPGETWHMVFSHEGEIPYREGQSVGVIPDGEDKNGKPHKLRLYSIASSALGDFGDAKSVSLCVKRLIYTNDAGETIKGVCSNFLCDLKPGAEVKLTGPVGKEMLMPKDPNATIIMLGTGTGIAPFRSFLWKMFFEKHDDYKFNGLAWLFLGVPTSSSLLYKEEFEKMKEKAPDNFRLDFAVSREQTNEKGEKMYIQTRMAQYAVELWEMLKKDNTYFYMCGLKGMEKGIDDIMVSLAAAEGIDWIEYKRQLKKAEQWNVEVY,seq_2cbfe12dd029749e,12.6,1.100370545117563,s^(-1),wildtype,SABIO,,5.0 +fold1_WT_idx001471,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1471,1.1.1.213,Rattus norvegicus,"5alpha-androstane-3,17-dione",N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MSTSTFATSCTLLGNVRTTQASQTAVKSPSSLSFFSQVTKVPSLKTSKKLDVSAMAVYKVKLVGPEGEEHEFDAPDDAYILDAAETAGVELPYSCRAGACSTCAGKIESGSVDQSDGSFLDDGQQEEGYVLTCVSYPKSDCVIHTHKEGDLY,seq_5bf42022c7989a17,130.0,2.113943352306837,s^(-1),wildtype,SABIO,,6.0 +fold1_WT_idx001472,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1472,1.1.1.213,Rattus norvegicus,"5beta-androstane-3,17-dione",N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,VAVGASKVLCMSVQQASRSKVSVAPLHLESAKEPPLNTYKPKEPFTATIVSVESLVGPKAPGETCHIVIDHGGNVPYWEGQSYGVIPPGENPKKPGAPQNVRLYSIASTRYGDNFDGRTGSLCVRRAVYYDPETGKEDPSKNGVCSNFLCNSKPGDKIQLTGPSGKIMLLPEEDPNATHIMIATGTGVAPFRGYLRRMFMEDVPNYRFGGLAWLFLGVANSDSLLYDEEFTSYLKQYPDNFRYDKALSREQKNRSGGKMYVQDKIEEYSDEIFKLLDGGAHIYFCGLKGMMPGIQDTLKKVAERRGESWDQKLAQLKKNKQWHVEVY,seq_4c00cbc83c5b310a,317.5,2.5017437296279943,s^(-1),wildtype,SABIO,,6.0 +fold1_WT_idx001477,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1477,1.1.1.213,Rattus norvegicus,"9,10-phenanthroquinone",CC=O,MTKKIKCALIGPGNIGTDLLAKLQRSPVLEPIWMVGIDPESDGLKRAREMGIKTTADGVDGLIPHMQADGVQIVFDATSAYVHADNSRKVNALGALMIDLTPAAIGPFCVPTVNLKEHVGKGEMNVNMVTCGGQATIPMVAAVSRVQPVAYGEIVATVSSKSAGPGTRKNIDEFTRTTAGAVEKVGGAKKGKAIIILNPAEPPLIMRDTVHCLLESEPDQAKITESIHAMIKEVQKYVPGYKLVNGPVFDGLRVSVYLEVEGLGDYLPKYAGNLDIMTAAAARTAEMFAEEILAGQLTLQPVHA,seq_a17b6428cb58ff27,17.2,1.235528446907549,s^(-1),wildtype,SABIO,,5.0 +fold1_MD_idx001483,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1483,1.1.1.213,Homo sapiens,nadp+,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MSLSNKLTLDKLDVKGKRVVMRVDFNVPMKNNQITNNQRIKAAVPSIKFCLDNGAKSVVLMSHLGRPDGVPMPDKYSLEPVAVELKSLLGKDVLFLKDCVGPEVEKACANPAAGSVILLENLRFHVEEEGKGKDASGNKVKAEPAKIEAFRASLSKLGDVYVNDAFGTAHRAHSSMVGVNLPQKAGGFLMKKELNYFAKALESPERPFLAILGGAKVADKIQLINNMLDKVNEMIIGGGMAFTFLKVLNNMEIGTSLFDEEGAKIVKDLMSKAEKNGVKITLPVDFVTADKFDENAKTGQATVASGIPAGWMGLDCGPESSKKYAEAVTRAKQIVWQGPVGVFEWEAFARGTKALMDEVVKATSRGCITIIGGGDTATCCAKWNTEDKVSHVSTGGGASLELLEGKVLPGVDALSNI,seq_e2ce3433c78384a0,0.01666667,-1.778151163524756,s^(-1),wildtype,SABIO,,2.0 +fold1_WT_idx001488,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1488,1.1.1.213,Homo sapiens,nadp+,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MKRVGLIGWRGMVGSVLMQRMLEERDFDLIEPVFFTTSNVGGQGPEVGKDIAPLKDAYSIDELKTLDVILTCQGGDYTSEVFPKLREAGWQGYWIDAASSLRMEDDAVIVLDPVNRKVIDQALDAGTRNYIGGNCTVSLMLMALGGLFDAGLVEWMSAMTYQAASGAGAQNMRELLKQMGAAHASVADDLANPASAILDIDRKVAETLRSEAFPTEHFGAPLGGSLIPWIDKELPNGQSREEWKAQAETNKILARFKNPIPVDGICVRVGAMRCHSQALTIKLNKDVPLTDIEGLISQHNPWVKLVPNHREVSVRELTPAAVTGTLSVPVGRLRKLNMGSQYLGAFTVGDQLLWGAAEPLRRMLRILLER,seq_c0fe9e260c90f7a4,160.0,2.204119982655925,s^(-1),wildtype,SABIO,,6.0 +fold1_WT_idx001492,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1492,1.1.1.213,Homo sapiens,nadp+,O=P([O-])([O-])[O-],MSQQFNVAIFGATGAVGETMLEVLQEREFPVDELFLLASERSEGKTYRFNGKTVRVQNVEEFDWSQVHIALFSAGGELSAKWAPIAAEAGVVVIDNTSHFRYDYDIPLVVPEVNPEAIAEFRNRNIIANPNCSTIQMLVALKPIYDAVGIERINVTTYQSVSGAGKAGIDELAGQTAKLLNGYPAETNTFSQQIAFNCIPQIDQFMDNGYTKEEMKMVWETQKIFNDPSIMVNPTCVRVPVFYGHAEAVHVETRAPIDAEQVMDMLEQTDGIELFRGADFPTQVRDAGGKDHVLVGRVRNDISHHSGINLWVVADNVRKGAATNAVQIAELLVRDYF,seq_9b7b03a5c0a91ca9,58.0,1.7634279935629371,s^(-1),wildtype,SABIO,,5.0 +fold1_WT_idx001499,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1499,1.1.1.213,Homo sapiens,nadph,O=C[C@H](O)COP(=O)(O)O,MTVRVAINGFGRIGRNVVRALYESGRRAEITVVAINELADAAGMAHLLKYDTSHGRFAWEVRQERDQLFVGDDAIRVLHERSLQSLPWRELGVDVVLDCTGVYGSREHGEAHIAAGAKKVLFSHPGSNDLDATVVYGVNQDQLRAEHRIVSNASCTTNCIIPVIKLLDDAYGIESGTVTTIHSAMHDQQVIDAYHPDLRRTRAASQSIIPVDTKLAAGITRFFPQFNDRFEAIAVRVPTINVTAIDLSVTVKKPVKANEVNLLLQKAAQGAFHGIVDYTELPLVSVDFNHDPHSAIVDGTQTRVSGAHLIKTLVWCDNEWGFANRMLDTTLAMATVAFR,seq_65a0c87b1e045087,0.12,-0.9208187539523752,s^(-1),wildtype,SABIO,,3.0 +fold1_WT_idx001500,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1500,1.1.1.213,Homo sapiens,nadph,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MTVRVAINGFGRIGRNVVRALYESGRRAEITVVAINELADAAGMAHLLKYDTSHGRFAWEVRQERDQLFVGDDAIRVLHERSLQSLPWRELGVDVVLDCTGVYGSREHGEAHIAAGAKKVLFSHPGSNDLDATVVYGVNQDQLRAEHRIVSNASCTTNCIIPVIKLLDDAYGIESGTVTTIHSAMHDQQVIDAYHPDLRRTRAASQSIIPVDTKLAAGITRFFPQFNDRFEAIAVRVPTINVTAIDLSVTVKKPVKANEVNLLLQKAAQGAFHGIVDYTELPLVSVDFNHDPHSAIVDGTQTRVSGAHLIKTLVWCDNEWGFANRMLDTTLAMATVAFR,seq_65a0c87b1e045087,10.06,1.0025979807199086,s^(-1),wildtype,SABIO,,5.0 +fold1_MD_idx001504,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1504,1.1.1.213,Homo sapiens,nadp+,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MALVVQKYGGTSVGDLERIHKVAQRIAHYREKGHRLAVVVSAMGHTTDELIALAKRVNPRPPFRELDLLTTTGEQVSVALLSMQLWAMGIPAKGFVQHQIGITTDGRYGDARILEVNPARIREALDQGFVAVIAGFMGTTPEGEITTLGRGGSATTAVAIAAALGAKECEIYTDTEGVYTTDPHLIPEARKLSVIGYDQMLEMAALGARVLHPRAVYYAKRYGVVLHVRSSFSYNPGTLVKEVAMEMDKAVTGVALDLDHAQIGLIGIPDQPGIAAKVFQALAERGIAVDMIIQGVPGHDPSRQQMAFTVKKDFAQEALEALEPVLAEIGGEAILRPDIAKVSIVGVGLASTPEVPAKMFQAVASTGANIEMIATSEVRISVIIPAEYAEAALRAVHQAFELDKA,seq_a61c5fc08e9565dd,1.833333,0.2632413558119412,s^(-1),wildtype,SABIO,,4.0 +fold1_WT_idx001515,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1515,1.1.1.213,Homo sapiens,nadp+,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MASHAALAPSRIPASTRLASKASQQYSFLTQCSFKRLDVADFSGLRSSNSVTFTREASFHDVIAAQLTTKPTGAAPVRGETVAKLKVAINGFGRIGRNFLRCWHGRKDSPLDVVVVNDSGGVKSATHLLKYDSILGTFKADVKIIDNETFSIDGKPIKVVSNRDPLKLPWAELGIDIVIEGTGVFVDGPGAGKHIQAGAKKVIITAPAKGSDIPTYVVGVNEKDYGHDVANIISNASCTTNCLAPFVKVLDEELGIVKGTMTTTHSYTGDQRLLDASHRDLRRARAAALNIVPTSTGAAKAVSLVLPQLKGKLNGIALRVPTPNVSVVDLVVNIEKVGVTAEDVNNAFRKAAAGPLKGVLDVCDIPLVSVDFRCSDFSSTIDSSLTMVMGGDMVKVVAWYDNEWGYSQRVVDLADLVANKWPGLEGSVASGDPLEDFCKDNPADEECKLYE,seq_c876b6a1aa47cfd0,27.0,1.4313637641589874,s^(-1),wildtype,SABIO,,5.0 +fold1_WT_idx001516,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1516,1.1.1.213,Rattus norvegicus,nadp+,NCCCC=O,MQHKLLINGELVSGEGEKQPVYNPATGDVLLEIAEASAEQVDAAVRAADAAFAEWGQTTPKVRAECLLKLADVIEENGQVFAELESRNCGKPLHSAFNDEIPAIVDVFRFFAGAARCLNGLAAGEYLEGHTSMIRRDPLGVVASIAPWNYPLMMAAWKLAPALAAGNCVVLKPSEITPLTALKLAELAKDIFPAGVINILFGRGKTVGDPLTGHPKVRMVSLTGSIATGEHIISHTASSIKRTHMELGGKAPVIVFDDADIEAVVEGVRTFGYYNAGQDCTAACRIYAQKGIYDTLVEKLGAAVATLKSGAPDDESTELGPLSSLAHLERVGKAVEEAKATGHIKVITGGEKRKGNGYYYAPTLLAGALQDDAIVQKEVFGPVVSVTPFDNEEQVVNWANDSQYGLASSVWTKDVGRAHRVSARLQYGCTWVNTHFMLVSEMPHGGQKLSGYGKDMSLYGLEDYTVVRHVMVKH,seq_bc3cd622be610654,7.6916665,0.8860204455677891,s^(-1),wildtype,SABIO,,4.0 +fold1_WT_idx001520,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1520,1.1.1.215,Escherichia coli,2-dehydro-d-gluconate,CC(C)C(=O)C(=O)O,MAVVAAAAGWLLRLRAAGAEGHWRRLPGAGLARGFLHPAATVEDAAQRRQVAHFTFQPDPEPREYGQTQKMNLFQSVTSALDNSLAKDPTAVIFGEDVAFGGVFRCTVGLRDKYGKDRVFNTPLCEQGIVGFGIGIAVTGATAIAEIQFADYIFPAFDQIVNEAAKYRYRSGDLFNCGSLTIRSPWGCVGHGALYHSQSPEAFFAHCPGIKVVIPRSPFQAKGLLLSCIEDKNPCIFFEPKILYRAAAEEVPIEPYNIPLSQAEVIQEGSDVTLVAWGTQVHVIREVASMAKEKLGVSCEVIDLRTIIPWDVDTICKSVIKTGRLLISHEAPLTGGFASEISSTVQEECFLNLEAPISRVCGYDTPFPHIFEPFYIPDKWKCYDALRKMINY,seq_d8a8020dc17dfcce,3.133333,0.4960065526784931,s^(-1),wildtype,SABIO,,4.0 +fold1_MD_idx001526,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1526,1.1.1.22,Homo sapiens,nad+,CN(CC(=O)O)C(=N)NP(=O)(O)O,MVDQATLDKLEAGFKKLQEASDCKSLLKKHLTKDVFDSIKNKKTGMGATLLDVIQSGVENLPGHPDSGVGIYAPDAESYRTFGPLFDPIIDDYHGGFKLTDKHPPKEWGDINTLVDLDPGGQFIISTRVRCGRSLQGYPFNPCLTAEQYKEMEEKVSSTLSSMEDELKGTYYPLTGMSKATQQQLIDDHFLFKEGDRFLQTANACRYWPTGRGIFHNDAKTFLVWVNEEDHLRIISMQKGGDLKTVYKRLVTAVDNIESKLPFSHDDRFGFLTFCPTNLGTTMRASVHIQLPKLAKDRKVLEDIASKFNLQVRGTRGEHTESEGGVYDISNKRRLGLTEYQAVREMQDGILEMIKMEKAAA,seq_d2122273b759ea31,2.8,0.4471580313422192,s^(-1),wildtype,BRENDA,,4.0 +fold1_MD_idx001533,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1533,1.1.1.22,Arabidopsis thaliana,udpglucose,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MTAIAPVITIDGPSGAGKGTLCKAMAEALQWHLLDSGAIYRVLALAALHHHVDVASEDALVPLASHLDVRFVSTNGNLEVILEGEDVSGEIRTQEVANAASQVAAFPRVMEALLRRQRAFRELPGLIADGRDMGTVVFPDAPVKIFLDASSEERAHRRMLQLQEKGFSVNFERLLAEIKERDDRDRNRAVAPLVPAADALVLDSTTLSIEQVIEKALQYARQKLALA,seq_0cc3e7f42ddab52f,0.23,-0.6382721639824072,s^(-1),wildtype,SABIO,,3.0 +fold1_MD_idx001537,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1537,1.1.1.23,Salmonella typhimurium,nad+,N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(O)n1,MTAIAPVITIDGPSGAGKGTLCKAMAEALQWHLLDSGAIYRVLALAALHHHVDVASEDALVPLASHLDVRFVSTNGNLEVILEGEDVSGEIRTQEVANAASQVAAFPRVREALLRRQRAFRELPGLIADGRSMGTVVFPDAPVKIFLDASSEERAHRRMLQLQEKGFSVNFERLLAEIKERDDRDRNRAVAPLVPAADALVLDSTTLSIEQVIEKALQYARQKLALA,seq_3a4a70d91c9692cb,21.1,1.3242824552976926,s^(-1),wildtype,SABIO,,5.0 +fold1_WT_idx001538,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1538,1.1.1.236,Datura stramonium,tropinone,O=CCc1ccccc1,MLRAAARFGPRLGRRLLSAAATQAVPAPNQQPEVFCNQIFINNEWHDAVSRKTFPTVNPSTGEVICQVAEGDKEDVDKAVKAARAAFQLGSPWRRMDASHRGRLLNRLADLIERDRTYLAALETLDNGKPYVISYLVDLDMVLKCLRYYAGWADKYHGKTIPIDGDFFSYTRHEPVGVCGQIIPWNFPLLMQAWKLGPALATGNVVVMKVAEQTPLTALYVANLIKEAGFPPGVVNIVPGFGPTAGAAIASHEDVDKVAFTGSTEIGRVIQVAAGSSNLKRVTLELGGKSPNIIMSDADMDWAVEQAHFALFFNQGQCCCAGSRTFVQEDIYDEFVERSVARAKSRVVGNPFDSKTEQGPQVDETQFKKILGYINTGKQEGAKLLCGGGIAADRGYFIQPTVFGDVQDGMTIAKEEIFGPVMQILKFKTIEEVVGRANNSTYGLAAAVFTKDLDKANYLSQALQAGTVWVNCYDVFGAQSPFGGYKMSGSGRELGEYGLQAYTEVKTVTVKVPQKNS,seq_5efb339055093f87,30.0,1.4771212547196624,s^(-1),wildtype,SABIO,,5.0 +fold1_WT_idx001540,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1540,1.1.1.239,Mesocricetus auratus,nad+,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MLRAAARFGPRLGRRLLSAAATQAVPAPNQQPEVFCNQIFINNEWHDAVSRKTFPTVNPSTGEVICQVAEGDKEDVDKAVKAARAAFQLGSPWRRMDASHRGRLLNRLADLIERDRTYLAALETLDNGKPYVISYLVDLDMVLKCLRYYAGWADKYHGKTIPIDGDFFSYTRHEPVGVCGQIIPWNFPLLMQAWKLGPALATGNVVVMKVAEQTPLTALYVANLIKEAGFPPGVVNIVPGFGPTAGAAIASHEDVDKVAFTGSTEIGRVIQVAAGSSNLKRVTLELGGKSPNIIMSDADMDWAVEQAHFALFFNQGQCCCAGSRTFVQEDIYDEFVERSVARAKSRVVGNPFDSKTEQGPQVDETQFKKILGYINTGKQEGAKLLCGGGIAADRGYFIQPTVFGDVQDGMTIAKEEIFGPVMQILKFKTIEEVVGRANNSTYGLAAAVFTKDLDKANYLSQALQAGTVWVNCYDVFGAQSPFGGYKMSGSGRELGEYGLQAYTEVKTVTVKVPQKNS,seq_5efb339055093f87,3.291667,0.5174158935580212,s^(-1),wildtype,SABIO,,4.0 +fold1_WT_idx001545,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1545,1.1.1.239,Mesocricetus auratus,nadh,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSSSGTPDLPVLLTDLKIQYTKIFINNEWHDSVSGKKFPVFNPATEEELCQVEEGDKEDVDKAVKAARQAFQIGSPWRTMDASERGRLLYKLADLIERDRLLLATMESMNGGKLYSNAYLNDLAGCIKTLRYCAGWADKIQGRTIPIDGNFFTYTRHEPIGVCGQIIPWNFPLVMLIWKIGPALSCGNTVVVKPAEQTPLTALHVASLIKEAGFPPGVVNIVPGYGPTAGAAISSHMDIDKVAFTGSTEVGKLIKEAAGKSNLKRVTLELGGKSPCIVLADADLDNAVEFAHHGVFYHQGQCCIAASRIFVEESIYDEFVRRSVERAKKYILGNPLTPGVTQGPQIDKEQYDKILDLIESGKKEGAKLECGGGPWGNKGYFVQPTVFSNVTDEMRIAKEEIFGPVQQIMKFKSLDDVIKRANNTFYGLSAGVFTKDIDKAITISSALQAGTVWVNCYGVVSAQCPFGGFKMSGNGRELGEYGFHEYTEVKTVTVKISQKNS,seq_e7d06c2ec444ae0f,13.16667,1.119475950854754,s^(-1),wildtype,SABIO,,5.0 +fold1_WT_idx001549,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1549,1.1.1.239,Homo sapiens,"5alpha-androstane-3alpha,17beta-diol",CCC=O,MSSPAQPAVPAPLANLKIQHTKIFINNEWHDSVSGKKFPVLNPATEEVICHVEEGDKADVDKAVKAARQAFQIGSPWRTMDASERGRLLNKLADLMERDRLLLATIEAINGGKVFANAYLSDLGGSIKALKYCAGWADKIHGQTIPSDGDIFTFTRREPIGVCGQIIPWNFPLLMFIWKIGPALSCGNTVVVKPAEQTPLTALHMASLIKEAGFPPGVVNIVPGYGPTAGAAISSHMDVDKVAFTGSTQVGKLIKEAAGKSNLKRVTLELGGKSPCIVFADADLDIAVEFAHHGVFYHQGQCCVAASRIFVEESVYDEFVRKSVERAKKYVLGNPLTQGINQGPQIDKEQHDKILDLIESGKKEGAKLECGGGRWGNKGFFVQPTVFSNVTDEMRIAKEEIFGPVQQIMKFKSIDDVIKRANNTTYGLAAGVFTKDLDRAITVSSALQAGVVWVNCYMILSAQCPFGGFKMSGNGRELGEHGLYEYTELKTVAMKISQKNS,seq_e12114bda7d536a2,0.14,-0.8538719643217619,s^(-1),wildtype,SABIO,,3.0 +fold1_WT_idx001556,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1556,1.1.1.25,Arabidopsis thaliana,nadp+,CCCCCC=O,MSVITEQNTYLNFINGEWVKSQSGDMVKVENPADVNDIVGYVQNSTAEDVERAVTAANEAKTAWRKLTGAERGQYLYKTADIMEQRLEEIAACATREMGKTLPEAKGETARGIAILRYYAGEGMRKTGDVIPSTDKDALMFTTRVPLGVVGVISPWNFPVAIPIWKMAPALVYGNTVVIKPATETAVTCAKIIACFEEAGLPAGVINLVTGPGSVVGQGLAEHDGVNAVTFTGSNQVGKIIGQAALARGAKYQLEMGGKNPVIVADDADLEAAAEAVITGAFRSTGQKCTATSRVIVQSGIYERFKEKLLQRTKDITIGDSLKEDVWMGPIASKNQLDNCLSYIEKGKQEGASLLIGGEKLENGKYQNGYYVQPAIFDNVTSEMTIAQEEIFGPVIALIKVDSIEEALNIANDVKFGLSASIFTENIGRMLSFIDEIDAGLVRINAESAGVELQAPFGGMKQSSSHSREQGEAAKDFFTAIKTVFVKP,seq_5703aa9c6e784051,1.47,0.1673173347481761,s^(-1),wildtype,SABIO,1del,4.0 +fold1_MD_idx001567,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1567,1.1.1.261,Bacillus subtilis,sn-glycerol 1-phosphate,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MPFPVTTQGSQQTQPPQKHYGITSPISLAAPKETDCLLTQKLVETLKPFGVFEEEEELQRRILILGKLNNLVKEWIREISESKNLPQSVIENVGGKIFTFGSYRLGVHTKGADIDALCVAPRHVDRSDFFTSFYDKLKLQEEVKDLRAVEEAFVPVIKLCFDGIEIDILFARLALQTIPEDLDLRDDSLLKNLDIRCIRSLNGCRVTDEILHLVPNIDNFRLTLRAIKLAAKRHNIYSNILGFLGGVSWAMLVARTCQLYPNAIASTLVHKFFLVFSKWEWPNPVLLKQPEECNLNLPVWDPRVNPSDRYHLMPIITPAYPQQNSTYNVSVSTRMVMVEEFKQGLAITDEILLSKAEWSKLFEAPNFFQKYKHYIVLLASAPTEKQRLEWVGLVESKIRILVGSLEKNEFITLAHVNPQSFPAPKENPDKEEFRTMWVIGLVFKKTENSENLSVDLTYDIQSFTDTVYRQAINSKMFEVDMKIAAMHVKRKQLHQLLPSHVLQKKKKHSTEGVKLTPLNDSSLDLSMDSDNSMSVPSPTSAMKTSPLNSSGSSQGRNSPAPAVTAASVTNIQATEVSLPQINSSESSGGTSSESIPQTATQPAISSPPKPTVSRVVSSTRLVNPPPRPSGNAAAKIPNPIVGVKRTSSPHKEESPKKTKTEEDETSEDANCLALSGHDKTETKEQLDTETSTTQSETIQTATSLLASQKTSSTDLSDIPALPANPIPVIKNSIKLRLNR,seq_42a7ba921fef070c,0.12,-0.9208187539523752,s^(-1),wildtype,SABIO,,3.0 +fold1_MD_idx001570,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1570,1.1.1.261,Aeropyrum pernix,sn-glycerol 1-phosphate,[Mg+2],MPFPVTTQGSQQTQPPQKHYGITSPISLAAPKETDCLLTQKLVETLKPFGVFEEEEELQRRILILGKLNNLVKEWIREISESKNLPQSVIENVGGKIFTFGSYRLGVHTKGADIDALCVAPRHVDRSDFFTSFYDKLKLQEEVKDLRAVEEAFVPAIKLCFDGIEIDILFARLALQTIPEDLDLRDDSLLKNLDIRCIRSLNGCRVTDEILHLVPNIDNFRLTLRAIKLWAKRHNIYSNILGFLGGVSWAMLVARTCQLYPNAIASTLVHKFFLVFSKWEWPNPVLLKQPEECNLNLPVWDPRVNPSDRYHLMPIITPAYPQQNSTYNVSVSTRMVMVEEFKQGLAITDEILLSKAEWSKLFEAPNFFQKYKHYIVLLASAPTEKQRLEWVGLVESKIRILVGSLEKNEFITLAHVNPQSFPAPKENPDKEEFRTMWVIGLVFKKTENSENLSVDLTYDIQSFTDTVYRQAINSKMFEVDMKIAAMHVKRKQLHQLLPSHVLQKKKKHSTEGVKLTPLNDSSLDLSMDSDNSMSVPSPTSAMKTSPLNSSGSSQGRNSPAPAVTAASVTNIQATEVSLPQINSSESSGGTSSESIPQTATQPAISSPPKPTVSRVVSSTRLVNPPPRPSGNAAAKIPNPIVGVKRTSSPHKEESPKKTKTEEDETSEDANCLALSGHDKTETKEQLDTETSTTQSETIQTATSLLASQKTSSTDLSDIPALPANPIPVIKNSIKLRLNR,seq_2ec84d29ec105b56,0.018,-1.744727494896694,s^(-1),wildtype,SABIO,,2.0 +fold1_WT_idx001574,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1574,1.1.1.267,Escherichia coli,1-deoxy-d-xylulose 5-phosphate,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)/C=C/c1ccc(O)c(O)c1,MPVDVASPAGKTVCVTGAGGYIASWIVKILLERGYTVKGTVRNPDDPKNTHLRELEGGKERLILCKADLQDYEALKAAIDGCDGVFHTASPVTDDPEQMVEPAVNGAKFVINAAAEAKVKRVVITSSIGAVYMDPNRDPEAVVDESCWSDLDFCKNTKNWYCYGKMVAEQAAWETAKEKGVDLVVLNPVLVLGPPLQPTINASLYHVLKYLTGSAKTYANLTQAYVDVRDVALAHVLVYEAPSASGRYLLAESARHRGEVVEILAKLFPEYPLPTKCKDEKNPRAKPYKFTNQKIKDLGLEFTSTKQSLYDTVKSLQEKGHLAPPPPPPSASQESVENGIKIGS,seq_7a348f4aa5187276,0.03633333,-1.439694796622571,s^(-1),wildtype,SABIO,,2.0 +fold1_WT_idx001578,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1578,1.1.1.267,Escherichia coli,1-deoxy-d-xylulose 5-phosphate,CCCCCCCC=O,MATTNGAVENGQPDGKPPALPRPIRNLEVKFTKIFINNDWHESKSGRKFATYNPSTLEKICEVEEGDKPDVDKAVEAAQAAFQRGSPWRRLDALSRGQLLHQLADLVERDRAILATLETMDTGKPFLHAFFVDLEGCIKTFRYFAGWADKIQGRTIPTDDNVVCFTRHEPIGVCGAITPWNFPLLMLAWKLAPALCCGNTVVLKPAEQTPLTALYLASLIKEVGFPPGVVNIVPGFGPTVGAAISSHPQINKIAFTGSTEVGKLVREAASRSNLKRVTLELGGKNPCIVCADADLDLAVECAHQGVFFNQGQCCTAASRVFVEEQVYGEFVRRSVEFAKKRPVGDPFDAKTEQGPQIDQKQFDKILELIESGKKEGAKLECGGSAMEDRGLFIKPTVFSDVTDNMRIAKEEIFGPVQPILKFKNLEEVIKRANSTDYGLTAAVFTKNLDKALKLAAALESGTVWINCYNAFYAQAPFGGFKMSGNGRELGEYALAEYTEVKTVTIKLEEKNP,seq_40a0a68d9140bfc2,4.8,0.6812412373755872,s^(-1),wildtype,SABIO,,4.0 +fold1_MD_idx001578,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1578,1.1.1.267,Escherichia coli,1-deoxy-d-xylulose 5-phosphate,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MPFPVTTQGSQQTQPPQKHYGITSPISLAAPKETDCLLTQKLVETLKPFGVFEEEEELQRRILILGKLNNLVKEWIREISESKNLPQSVIENVGGKIFTFGSYRLGVHTKGADIDALCVAPRHVDRSDFFTSFYDKLKLQEEVKDLRAVEEAFVPVIKLCFDGIEIDILFARLALQTIPEDLDLRDDSLLKNLDIRCIRSLNGCRVTDEILHLVPNIDNFRLTLRAIKLWAARHNIYSNILGFLGGVSWAMLVARTCQLYPNAIASTLVHKFFLVFSKWEWPNPVLLKQPEECNLNLPVWDPRVNPSDRYHLMPIITPAYPQQNSTYNVSVSTRMVMVEEFKQGLAITDEILLSKAEWSKLFEAPNFFQKYKHYIVLLASAPTEKQRLEWVGLVESKIRILVGSLEKNEFITLAHVNPQSFPAPKENPDKEEFRTMWVIGLVFKKTENSENLSVDLTYDIQSFTDTVYRQAINSKMFEVDMKIAAMHVKRKQLHQLLPSHVLQKKKKHSTEGVKLTPLNDSSLDLSMDSDNSMSVPSPTSAMKTSPLNSSGSSQGRNSPAPAVTAASVTNIQATEVSLPQINSSESSGGTSSESIPQTATQPAISSPPKPTVSRVVSSTRLVNPPPRPSGNAAAKIPNPIVGVKRTSSPHKEESPKKTKTEEDETSEDANCLALSGHDKTETKEQLDTETSTTQSETIQTATSLLASQKTSSTDLSDIPALPANPIPVIKNSIKLRLNR,seq_d93b92f814a1e193,1.476,0.1690863574870227,s^(-1),wildtype,SABIO,,4.0 +fold1_MD_idx001580,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1580,1.1.1.267,Escherichia coli,nadph,CC(O)=N[C@H]1C(OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1O,MTDTKQLFIEAGQSQLFHNWESLSRKDQEELLSNLEQISSKRSPAKLLEDCQNAIKFSLANSSKDTGVEISPLPPTSYESLIGNSKKENEYWRLGLEAIGKGEVAVILMAGAQGTRLGSSQPKGCYDIGLPSKKSLFQIQAEKLIRLQDMVKDKKVEIPWYIMTSGPTRAATEAYFQEHNYFGLNKEQITFFNQGTLPAFDLTGKHFLMKDPVNLSQSPDGNGGLYRAIKENKLNEDFDRRGIKHVYMYCVDNVLSKIADPVFIGFAIKHGFELATKAVRKRDAHESVGLIATKNEKPCVIEYSEISNELAEAKDKDGLLKLRAGNIVNHYYLVDLLKRDLDQWCENMPYHIAKKKIPAYDSVTGKYTKPTEPNGIKLEQFIFDVFDTVPLNKFGCLEVDRCKEFSPLKNGPGSKNDNPETSRLAYLKLGTSWLEDAGAIVKDGVLVEVSSKLSYAGENLSQFKGKVFDRSGIVLEK,seq_f23a1e864edae78c,0.0177,-1.7520267336381934,s^(-1),wildtype,SABIO,,2.0 +fold1_WT_idx001584,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1584,1.1.1.267,Escherichia coli,nadph,CCC=O,MSERVKVAILGSGNIGTDLMYKLLKNPGHMELVAVVGIDPKSEGLARARALGLEASHEGIAYILERPEIKIVFDATSAKAHVRHAKLLREAGKIAIDLTPAARGPYVVPPVNLKEHLDKDNVNLITCGGQATIPLVYAVHRVAPVLYAEMVSTVASRSAGPGTRQNIDEFTFTTARGLEAIGGAKKGKAIIILNPAEPPILMTNTVRCIPEDEGFDREAVVASVRAMEREVQAYVPGYRLKADPVFERLPTPWGERTVVSMLLEVEGAGDYLPKYAGNLDIMTASARRVGEVFAQHLLGKPVEEVVA,seq_3d6708749a56438d,9.95,0.9978230807457256,s^(-1),wildtype,SABIO,,4.0 +fold1_MD_idx001586,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1586,1.1.1.267,Escherichia coli,nadph,CC(O)=N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1O,MLNNAMSVVILAAGKGTAMYSDLPKVLHTLAGKAMVQHVIDAANELGAAHVHLVYGHGGDLLKQALKDDNLNWVLQAEQLGTGHAMQQAAPFFADDEDILMLYGDVPLISVETLQRLRDAKPQGGIGLLTVKLDDPTGYGRITRENGKVTGIVEHKDATDEQRQIQEINTGILIANGADMKRWLAKLTNNNAQGEYYITDIIALAYQEGREIVAVHPQRLSEVEGVNNRLQLSRLERVYQSEQAEKLLLAGVMLRDPARFDLRGTLTHGRDVEIDTNVIIEGNVTLGHRVKIGTGCVIKNSVIGDDCEISPYTVVEDANLAAACTIGPFARLRPGAELLEGAHVGNFVEMKKARLGKGSKAGHLTYLGDAEIGDNVNIGAGTITCNYDGANKFKTIIGDDVFVGSDTQLVAPVTVGKGATIAAGTTVTRNVGENALAISRVPQTQKEGWRRPVKKK,seq_b7ca5fe6a78be1fd,0.06,-1.2218487496163564,s^(-1),wildtype,SABIO,,2.0 +fold1_MD_idx001587,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1587,1.1.1.267,Escherichia coli,nadph,CC(O)=N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1O,MLNNAMSVVILAAGKGTRMYSDLPAVLHTLAGKAMVQHVIDAANELGAAHVHLVYGHGGDLLKQALKDDNLNWVLQAEQLGTGHAMQQAAPFFADDEDILMLYGDVPLISVETLQRLRDAKPQGGIGLLTVKLDDPTGYGRITRENGKVTGIVEHKDATDEQRQIQEINTGILIANGADMKRWLAKLTNNNAQGEYYITDIIALAYQEGREIVAVHPQRLSEVEGVNNRLQLSRLERVYQSEQAEKLLLAGVMLRDPARFDLRGTLTHGRDVEIDTNVIIEGNVTLGHRVKIGTGCVIKNSVIGDDCEISPYTVVEDANLAAACTIGPFARLRPGAELLEGAHVGNFVEMKKARLGKGSKAGHLTYLGDAEIGDNVNIGAGTITCNYDGANKFKTIIGDDVFVGSDTQLVAPVTVGKGATIAAGTTVTRNVGENALAISRVPQTQKEGWRRPVKKK,seq_e8f48a8d9f3b47d8,46.0,1.662757831681574,s^(-1),wildtype,SABIO,,5.0 +fold1_MD_idx001589,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1589,1.1.1.27,Plasmodium falciparum,pyruvate,O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,MQFALALDTNSGPHQIRSCEGDGIDRLEKLSIGGRKQEKALRNRCFGGRVAATTQCILTSDACPETLHSQTQSSRKNYADANRVSAIILGGGTGSQLFPLTSTRATPAVPVGGCYRLIDIPMSNCFNSGINKIFVMSQFNSTSLNRHISRTYLEGGINFADGSVQVLAATQMPEEPAGWFQGTADSIRKFIWVLEDYYSHKSIDNIVILSGDQLYRMNYMELVQKHVEDDADITISCAPVDESRASKNGLVKIDHTGRVLQFFEKPKGADLNSMRVETNFLSYAIDDAQKYPYLASMGIYVFKKDALLDLLKSKYTQLHDFGSEILPRAVLDHSVQACIFTGYWEDVGTIKSFFDANLALTEQPSKFDFYDPKTPFFTAPRCLPPTQLDKCKMKYAFISDGCLLRECNIEHSVIGVCSRVSSGCELKDSVMMGADTYETEEEASKLLLAGKVPVGIGRNTKIRNCIIDMNARIGKNVVITNSKGIQEADHPEEGYYIRSGIVVILKNATINDGSVI,seq_bbd58db7cf9185d2,35.21,1.5466660250701842,s^(-1),wildtype,SABIO,,5.0 +fold1_WT_idx001591,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1591,1.1.1.27,Plasmodium falciparum,pyruvate,Cc1cc(C=O)ccc1O,MSQRLAAYENMSLQLIAGEWRVGKAGRDLDVLDPFTQEKLLQIPLANREDLDEAYRSARQAQVAWAACGPSERAQVMLNAVRIFDERRDEIIDWIIRESGSTRIKAQIEWGAARAITQESASLPSRVHGRILASDVPGKESRVYREPLGVIGIISPWNFPLHLTARSLAPALALGNACVIKPASDTPVTGGLLLAHIFEEAGLPKGVLSVVVGSGSEIGDAFVEHEVPGFISFTGSTQVGRNIGRIAAGGEHLKHVALELGGNSPFVVLADADLDQAVNAAVVGKFLHQGQICMAINRIIVEDSVYDEFVNRYAERVKSLPYGDPSKPETVVGPVINAKQLAGLQDKIATAKSEGARVMVEGEAQGNVLPPHVFADVTADMEIAREEIFGPLVGIQRARDEAHALELANSSEYGLSSAVFTSSLERGVKFARGIRAGMTHINDIPVNDEPNAPFGGEKNSGLGRFNGDWAIEEFTTDHWITVQHAPRRYPF,seq_9e95ce4b44b47b68,0.071083335,-1.1482322046973474,s^(-1),wildtype,SABIO,,2.0 +fold1_WT_idx001610,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1610,1.1.1.27,Plasmodium vivax,l-lactate,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MCRFLISTPFSRRRGERKAEAGRMARSVSYVSAAKLLAMARSNPRVAIIDVRDEERSYQAHIGGSHHFSSRSFAARLPELARATGDKDTVVFHCALSKVRGPSCAKMFSDYLSETKEESGTKNIMVLERGFNGWELSGQPVCRCTDAPCKGTCSPEEPEL,seq_5038ce0a4cdecb08,0.26,-0.585026652029182,s^(-1),wildtype,SABIO,,3.0 +fold1_MD_idx001612,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1612,1.1.1.27,Plasmodium falciparum,nadh,O=P(O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO,MNKNKNIGIILAGGVGSRMGLGYPKQFSKIAGKTALEHTLAIFQEHKEIDEIIIVSERTSYRRIEDIVSKLDFSKVNRIIFGGKERSDSTLSAITALQDEPENTKLIIHDAVRPLLATEIISECIAKLDKYNAVDVAIPAVDTIVHVNNDTQEIIKIPKRAEYYQGQTPQAFKLGTLKKAYDIYTQGGIEGTCDCSIVLKTLPEERVGIVSGSETNIKLTRPVDLFIADKLFQSRSHFSLRNITSIDRLYDMKDQVLVVIGGSYGIGAHIIDIAKKFGIKTYSLSRSNGVDVGDVKSIEKAFAEIYAKEHKIDHIVNTAAVLNHKTLVSMSYEEILTSINVNYTGMINAVITAYPYLKQTHGSFLGFTSSSYTRGRPFYAIYSSAAAAVVNLTQAISEEWLPDNIKINCVNPERTKTPMRTKAFGIEPEGTLLDAKTVAFASLVVLASRETGNIIDVVLKDEEYITNILADLYK,seq_b98c48181cd8a351,9.7,0.9867717342662448,s^(-1),wildtype,SABIO,,4.0 +fold1_MD_idx001615,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1615,1.1.1.27,Plasmodium vivax,nadh,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MATTHLDVCAVVPAAGFGRRMQTECPKQYLSIGNQTILEHSVYALLAHPRVKRVVIAISPGDSRFAQLPLANHPQITVVDGGDERADSVLAGLKAAGDAQWVLVHDAAAPCLHQDDLARLLALSETSRTGGILAAPVRDTMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGAAITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT,seq_b1a5d3081c57ae89,0.26,-0.585026652029182,s^(-1),wildtype,SABIO,,3.0 +fold1_MD_idx001619,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1619,1.1.1.27,Plasmodium vivax,nad+,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MATTHLDVCAVVPAAGFGRKMQTECPKQYLSIGNQTILEHSVHALLAHPRVKRVVIAISPGDSRFAQLPLANHPRITVVDGGEERADSVLAGLKAAGDAQWVLVHDAARPCLHQDDLARLLALSETSRTGGILAAPVRDTMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGATITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT,seq_77ef9a7b06150703,53.6,1.72916478969277,s^(-1),wildtype,SABIO,,5.0 +fold1_WT_idx001623,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1623,1.1.1.27,Plasmodium ovale,3-acetylpyridine-adenine dinucleotide,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MVAELTALRDQIDEVDKALLNLLAKRLELVAEVGEVKSRFGLPIYVPEREASMLASRRAEAEALGVPPDLIEDVLRRVMRESYSSENDKGFKTLCPSLRPVVIVGGGGQMGRLFEKMLTLSGYQVRILEQHDWDRAADIVADAGMVIVSVPIHVTEQVIGKLPPLPKDCILVDLASVKNGPLQAMLVAHDGPVLGLHPMFGPDSGSLAKQVVVWCDGRKPEAYQWFLEQIQVWGARLHRISAVEHDQNMAFIQALRHFATFAYGLHLAEENVQLEQLLALSSPIYRLELAMVGRLFAQDPQLYADIIMSSERNLALIKRYYKRFGEAIELLEQGDKQAFIDSFRKVEHWFGDYAQRFQSESRVLLRQANDNRQ,seq_73ec3f9bf07526b1,27.0,1.4313637641589874,s^(-1),wildtype,SABIO,,5.0 +fold1_MD_idx001626,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1626,1.1.1.27,Geobacillus stearothermophilus,pyruvate,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MATTHLDVCAVVPAAGFGRRMQTECPKQYLSIGNQTILEHSVHALLAHPRVKRVVIAISPGDSRFAQLPLANHPQITVVDGGDERADSVLAGLKAAGDAQWVLVHDAARPCLHQDDLARLLALSETSRTGGILAAPVRDVMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGATITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT,seq_bcd9b02088f91e6c,1.8,0.255272505103306,s^(-1),wildtype,SABIO,,4.0 +fold1_WT_idx001633,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1633,1.1.1.27,Geobacillus stearothermophilus,nadh,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@@H]1O,MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAHVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY,seq_d446e9e7dd34dcb0,0.4166667,-0.3802112069680489,s^(-1),wildtype,SABIO,,3.0 +fold1_MD_idx001635,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1635,1.1.1.27,Geobacillus stearothermophilus,nadh,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MATTHLDVCAVVPAAGFGKRMQTECPKQYLSIGNQTILEHSVHALLAHPRVKRVVIAISPGDSRFAQLPLANHPQITVVDGGDERADSVLAGLKAAGDAQWVLVHDAARPCLHQDDLARLLALSETSRTGGILAAPVRDTMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGATITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT,seq_bc18428459cd1425,46.4,1.6665179805548809,s^(-1),wildtype,SABIO,,5.0 +fold1_MD_idx001636,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1636,1.1.1.27,Geobacillus stearothermophilus,nadh,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MATTHLDVCAVVPAAGFGKRMQTECPKQYLSIGNQTILEHSVYALLAHPRVKRVVIAISPGDSRFAQLPLANHPQITVVDGGDERADSVLAGLKAAGDAQWVLVHDAARPCLHQDDLARLLALSETSRTGGILAAPVRDTMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGAAITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT,seq_60a1ce84a30cb2cc,46.4,1.6665179805548809,s^(-1),wildtype,SABIO,,5.0 +fold1_MD_idx001637,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1637,1.1.1.27,Geobacillus stearothermophilus,nadh,N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(O)n1,MKEFYLTVEQIGDSIFERYIDSNGRERTREVEYKPSLFAHCPESQATKYFDIYGKPCTRKLFANMRDASQWIKRMEDIGLEALGMDDFKLAYLSDTYNYEIKYDHTKIRVANFDIEVTSPDGFPEPSQAKHPIDAITHYDSIDDRFYVFDLLNSPYGNVEEWSIEIAAKLQEQGGDEVPSEIIDKIIYMPFDNEKELLMEYLNFWQQKTPVILTGWNVESFDIPYVYNRIKNIFGESTAKRLSPHRKTRVKVIENMYGSREIITLFGISVLDYIDLYKKFSFTNQPSYSLDYISEFELNVGKLKYDGPISKLRESNHQRYISYNIIDVYRVLQIDAKRQFINLSLDMGYYAKIQIQSVFSPIKTWDAIIFNSLKEQNKVIPQGRSHPVQPYPGAFVKEPIPNRYKYVMSFDLTSLYPSIIRQVNISPETIAGTFKVAPLHDYINAVAERPSDVYSCSPNGMMYYKDRDGVVPTEITKVFNQRKEHKGYMLAAQRNGEIIKEALHNPNLSVDEPLDVDYRFDFSDEIKEKIKKLSAKSLNEMLFRAQRTEVAGMTAQINRKLLINSLAGALGNVWFRYYDLRNATAITTFGQMALQWIERKVNEYLNEVCGTEGEAFVLYGDTDSIYVSADKIIDKVGESKFRDTNHWVDFLDKFARERMEPAIDRGFREMCEYMNNKQHLMFMDREAIAGPPLGSKGIGGFWTGKKRYALNVWDMEGTRYAEPKLKIMGLETQKSSTPKAVQKALKECIRRMLQEGEESLQEYFKEFEKEFRQLNYISIASVSSANNIAKYDVGGFPGPKCPFHIRGILTYNRAIKGNIDAPQVVEGEKVYVLPLREGNPFGDKCIAWPSGTEITDLIKDDVLHWMDYTVLLEKTFIKPLEGFTSAAKLDYEKKASLFDMFDF,seq_68bd474172a4100d,213.0,2.3283796034387376,s^(-1),wildtype,SABIO,,6.0 +fold1_MD_idx001646,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1646,1.1.1.27,Geobacillus stearothermophilus,3-hydroxypyruvate,N=c1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O3)c2[nH]1,MKEFYLTVEQIGDSIFERYIDSNGRERTREVEYKPSLFAHCPESQATKYFDIYGKPCTRKLFANMRDASQWIKRMEDIGLEALGMDDFKLAYLSDTYNYEIKYDHTKIRVANFDIEVTSPDGFPEPSQAKHPIDAITHYDSIDDRFYVFDLLNSPYGNVEEWSIEIAAKLQEQGGDEVPSEIIDKIIYMPFDNEKELLMEYLNFWQQKTPVILTGWNVESFAIPYVYNRIKNIFGESTAKRLSPHRKTRVKVIENMYGSREIITLFGISVLDYIDLYKKFSFTNQPSYSLDYISEFELNVGKLKYDGPISKLRESNHQRYISYNIIAVYRVLQIDAKRQFINLSLDMGYYAKIQIQSVFSPIKTWDAIIFNSLKEQNKVIPQGRSHPVQPYPGAFVKEPIPNRYKYVMSFDLTSLYPSIIRQVNISPETIAGTFKVAPLHDYINAVAERPSDVYSCSPNGMMYYKDRDGVVPTEITKVFNQRKEHAGYMLAAQRNGEIIKEALHNPNLSVDEPLDVDYRFDFSDEIKEKIKKLSAKSLNEMLFRAQRTEVAGMTAQINRKLLINSLYGALGNVWFRYYDLRNATAITTFGQMALQWIERKVNEYLNEVCGTEGEAFVLYGDTDSIYVSADKIIDKVGESKFRDTNHWVDFLDKFARERMEPAIDRGFREMCEYMNNKQHLMFMDREAIAGPPLGSKGIGGFWTGKKRYALNVWDMEGTRYAEPKLKIMGLETQKSSTPKAVQKALKECIRRMLQEGEESLQEYFKEFEKEFRQLNYISIASVSSANNIAKYDVGGFPGPKCPFHIRGILTYNRAIKGNIDAPQVVEGEKVYVLPLREGNPFGDKCIAWPSGTEITDLIKDDVLHWMDYTVLLEKTFIKPLEGFTSAAKLDYEKKASLFDMFDF,seq_c5e65526a4261d2e,0.0019,-2.721246399047171,s^(-1),wildtype,SABIO,,1.0 +fold1_WT_idx001650,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1650,1.1.1.27,Bos taurus,pyruvate,C=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MAFNSADINSFRDIWVFCEQREGKLINTDFELISEGRKLADERGSKLVGILLGHEVEEIAKELGGYGADKVIVCDHPELKFYTTDAYAKVLCDVVMEEKPEVILIGATNIGRDLGPRCAARLHTGLTADCTHLDIDMNKYVDFLSTSSTLDISSMTFPMEDTNLKMTRPAFGGHLMATIICPRFRPCMSTVRPGVMKKAEFSQEMAQACQVVTRHVNLSDEDLKTKVINIVKETKKIVDLIGAEIIVSVGRGISKDVQGGIALAEKLADAFGNGVVGGSRAVIDSGWLPADHQVGQTGKTVHPKVYVALGISGAIQHKAGMQDSELIIAVNKDETAPIFDCADYGITGDLFKIVPMMIDAIKEGKNA,seq_12292eb0b198525e,4.5,0.6532125137753437,s^(-1),wildtype,SABIO,,4.0 +fold1_MD_idx001650,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1650,1.1.1.27,Bos taurus,pyruvate,O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1,MKEFYLTVEQIGDSIFERYIDSNGRERTREVEYKPSLFAHCPESQATKYFDIYGKPCTRKLFANMRDASQWIKRMEDIGLEALGMDDFKLAYLSDTYNYEIKYDHTKIRVANFDIEVTSPDGFPEPSQAKHPIDAITHYDSIDDRFYVFDLLNSPYGNVEEWSIEIAAKLQEQGGDEVPSEIIDKIIYMPFDNEKELLMEYLNFWQQKTPVILTGWNVESFAIPYVYNRIKNIFGESTAKRLSPHRKTRVKVIENMYGSREIITLFGISVLDYIDLYKKFSFTNQPSYSLDYISEFELNVGKLKYDGPISKLRESNHQRYISYNIIAVYRVLQIDAKRQFINLSLDMGYYAKIQIQSVFSPIKTWDAIIFNSLKEQNKVIPQGRSHPVQPYPGAFVKEPIPNRYKYVMSFDLTSLYPSIIRQVNISPETIAGTFKVAPLHDYINAVAERPSDVYSCSPNGMMYYKDRDGVVPTEITKVFNQRAEHKGYMLAAQRNGEIIKEALHNPNLSVDEPLDVDYRFDFSDEIKEKIKKLSAKSLNEMLFRAQRTEVAGMTAQINRKLLINSLYGALGNVWFRYYDLRNATAITTFGQMALQWIERKVNEYLNEVCGTEGEAFVLYGDTDSIYVSADKIIDKVGESKFRDTNHWVDFLDKFARERMEPAIDRGFREMCEYMNNKQHLMFMDREAIAGPPLGSKGIGGFWTGKKRYALNVWDMEGTRYAEPKLKIMGLETQKSSTPKAVQKALKECIRRMLQEGEESLQEYFKEFEKEFRQLNYISIASVSSANNIAKYDVGGFPGPKCPFHIRGILTYNRAIKGNIDAPQVVEGEKVYVLPLREGNPFGDKCIAWPSGTEITDLIKDDVLHWMDYTVLLEKTFIKPLEGFTSAAKLDYEKKASLFDMFDF,seq_2167fc981f9792c0,0.33,-0.4814860601221125,s^(-1),wildtype,SABIO,,3.0 +fold1_WT_idx001652,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1652,1.1.1.27,Geobacillus stearothermophilus,2-oxoadipate,CCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MRIYVCVKQVPDTSGKVAVNPDGTLNRASMAAIINPDDMSAIEQALKLKDETGCQVTALTMGPPPAEGMLREIIAMGADDGVLISAREFGGSDTFATSQIISAAIHKLGLSNEDMIFCGRQAIDGDTAQVGPQIAEKLSIPQVTYGAGIKKSGDLVLVKRMLEDGYMMIEVETPCLITCIQDKAVKPRYMTLNGIMECYSKPLLVLDYEALKDEPLIELDTIGLKGSPTNIFKSFTPPQKGVGVMLQGTDKEKVEDLVDKLMQKHVI,seq_4bedff9bfad5fc4b,2.0,0.3010299956639812,s^(-1),wildtype,SABIO,,4.0 +fold1_MD_idx001655,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1655,1.1.1.27,Enterococcus faecalis,co2+,O=P(O)(O)OCC(O)COP(=O)(O)OCC(O)CO,MSLVVDTNKRKQKGKSFYTEEQKKVMIENTVIKCILKSLKNNLGSLELLISIDSEHQFLEDYQLFLKLKERRSGTESEFPLQNTGSLEYKTEINAHVLPMPVEMGQTYDFYVEFRKKYEDAEQEPLLKRLSAEVNSIERAFHVDQTTELLILPYTTDKGNFSIKVKREAKIIRFDQIEISSEEISITGYAGYLSSENQYRIKNLNLILKKGGETPIEEKFPIKLERKTHGLENMRADGFVPELYDFEVKVPLKEIPFSNEKRYVYRLFMEYICNDDEGTDIQFNSTALVLGDRKNKLKGLVSIIKTNNAPVRYEVFKKKKKQTLGIRVNDYSLKTRMKYFIKGKKKRLVSKIKKITKMRNKLITKTYKSLFMMASRMPVKRKTVIFESFNGKQYSCNPRAIYEYMRENHPEYKMYWSVNKQYSAPFDEKGIPYINRLSLKWLFAMARAEYWVVNSRLPLWIPKPSHTTYLQTWHGTPLKRLAMDMEEVHMPGTNTKKYKRNFIKEASNWDYLISPNGYSTEIFTRAFQFNKTMIESGYPRNDFLHNDNNEETISLIKSRLNIPRDKKVILYAPTWRDDQFYAKGRYKFDLDLDLHQLRQELGNEYIVILRMHYLVAENFDLGPFEGFAYDFSAYEDIRALYMVSDLLITDYSSVFFDFANLKRPMLFFVPDIETYRDKLRGFYFDFEKEAPGPLVKTTEETIEAIKQISSPDYKLPVSFGPFYDKFCYLESGRSSEKVVNTVFKAE,seq_0f4f4e22069d80f0,0.1666667,-0.778151163524756,s^(-1),wildtype,SABIO,,3.0 +fold1_MD_idx001659,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1659,1.1.1.27,Toxoplasma gondii,pyruvate,[Mg+2],MVFPAKRFCLVPSMEGVRWAFSCGTWLPSRAEWLLAVRSIQPEEKERIGQFVFARDAKAAMAGRLMIRKLVAEKLNIPWNHIRLQRTAKGKPVLAKDSSNPYPNFNFNISHEGDYAVLAAEPELQVGIDIMKTSFPGRGSIPEFFHIMKRKFTNKEWETIRSFKDEWTQLDMFYRNWALKQSFIKAIGVGLGFELQRLEFDLSPLNLDIGQVYKETRLFLDGEEEKEWAFEESKIDEHHFVAVALRKPDGSRHQDVPSQDDSKPTQRQFTILNFNDLMSSAVPMTPEDPSFWDCFCFTEEIPIRNGTKS,seq_9762f804800b12a7,0.00032,-3.494850021680094,s^(-1),wildtype,SABIO,,1.0 +fold1_WT_idx001661,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1661,1.1.1.27,Toxoplasma gondii,pyruvate,[Na+],MNHSLKPWNTFGIDHNAQHIVCAEDEQQLLNAWQYATAEGQPVLILGEGSNVLFLEDYRGTVIINRIKGIEIHDEPDAWYLHVGAGENWHRLVKYTLQEGMPGLENLALIPGCVGSSPIQNIGAYGVELQRVCAYVDSVELATGKQVRLTAKECRFGYRDSIFKHEYQDRFAIVAVGLRLPKEWQPVLTYGDLTRLDPTTVTPQQVFNAVCHMRTTKLPDPKVNGNAGSFFKNPVVSAETAKALLSQFPTAPNYPQADGSVKLAAGWLIDQCQLKGMQIGGAAVHRQQALVLINEDNAKSEDVVQLAHHVRQKVGEKFNVWLEPEVRFIGASGEVSAVETIS,seq_22b573638e1e37d5,4.0,0.6020599913279624,s^(-1),wildtype,SABIO,,4.0 +fold1_WT_idx001662,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1662,1.1.1.27,Toxoplasma gondii,pyruvate,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MNHSLKPWNTFGIDHNAQHIVCAEDEQQLLNAWQYATAEGQPVLILGEGSNVLFLEDYRGTVIINRIKGIEIHDEPDAWYLHVGAGENWHRLVKYTLQEGMPGLENLALIPGCVGSSPIQNIGAYGVELQRVCAYVDSVELATGKQVRLTAKECRFGYRDSIFKHEYQDRFAIVAVGLRLPKEWQPVLTYGDLTRLDPTTVTPQQVFNAVCHMRTTKLPDPKVNGNAGSFFKNPVVSAETAKALLSQFPTAPNYPQADGSVKLAAGWLIDQCQLKGMQIGGAAVHRQQALVLINEDNAKSEDVVQLAHHVRQKVGEKFNVWLEPEVRFIGASGEVSAVETIS,seq_22b573638e1e37d5,36.0,1.5563025007672873,s^(-1),wildtype,SABIO,,5.0 +fold1_MD_idx001670,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1670,1.1.1.27,Toxoplasma gondii,nadh,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O,MNSELDYYEKFEEVHGILMYKDFVKYWDNVEAFQARPDDLVIATYPKSGTTWVSEIVYMIYKEGDVEKCKEDVIFNRIPFLECRKENLMNGVKQLDEMNSPRIVKTHLPPELLPASFWEKDCKIIYLCRNAKDVAVAFYYFFLMVAGHPNPGSFPEFVEKFMQGQVPYGSWYKHVKSWWEKGKSPRVLFLFYEDLKEDIRKEVIKLIHFLERKPSEELVDRIIHHTSFQEMKNNPSTNYTTLPDEIMNQKLSPFMRKGITGDWKNHFTVALNEKFDKHYEQQMKESTLKFRTEI,seq_f115c72a2e0b0447,0.123,-0.910094888560602,s^(-1),wildtype,SABIO,,3.0 +fold1_WT_idx001670,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1670,1.1.1.27,Toxoplasma gondii,nadh,O=C([O-])CCC(=O)[O-],MQTFQADLAIVGAGGAGLRAAIAAAQANPNAKIALISKVYPMRSHTVAAEGGSAAVAQDHDSFEYHFHDTVAGGDWLCEQDVVDYFVHHCPTEMTQLELWGCPWSRRPDGSVNVRRFGGMKIERTWFAADKTGFHMLHTLFQTSLQFPQIQRFDEHFVLDILVDDGHVRGLVAMNMMEGTLVQIRANAVVMATGGAGRVYRYNTNGGIVTGDGMGMALSHGVPLRDMEFVQYHPTGLPGSGILMTEGCRGEGGILVNKNGYRYLQDYGMGPETPLGEPKNKYMELGPRDKVSQAFWHEWRKGNTISTPRGDVVYLDLRHLGEKKLHERLPFICELAKAYVGVDPVKEPIPVRPTAHYTMGGIETDQNCETRIKGLFAVGECSSVGLHGANRLGSNSLAELVVFGRLAGEQATERAATAGNGNEAAIEAQAAGVEQRLKDLVNQDGGENWAKIRDEMGLAMEEGCGIYRTPELMQKTIDKLAELQERFKRVRITDTSSVFNTDLLYTIELGHGLNVAECMAHSAMARKESRGAHQRLDEGCTERDDVNFLKHTLAFRDADGTTRLEYSDVKITTLPPAKRVYGGEADAADKAEAANKKEKANG,seq_ed22cae9943253ff,514.5,2.711385379098452,s^(-1),wildtype,SABIO,,6.0 +fold1_WT_idx001674,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1674,1.1.1.27,Toxoplasma gondii,3-hydroxypyruvate,O=C([O-])/C=C/C(=O)[O-],MLNAARGLAIRLSTRRALSYSGPCCAAKTSNIAEYKVVDHAFDAVVVGAGGAGLRAAMGLSEGGLKTAVITKLFPTRSHTVAAQGGVNAALGNMNPDDWRWHFYDTVKGSDWLGDQDAIHYMTREAVRAVIELENYGMPFSRTADGKIYQRAFGGQSNDFGRGGQAHRTCCVADRTGHSMLHTLYGSSLQYNCQYFIEFFALDLIMDKGACVGVVAMDLEDGTIHRFRSKNTVLATGGYGRAFFSCTSAHTCTGDGTALATRAGIGNSDMEFVQFHPTGIYGAGCLITEGSRGEGGFLVNSKGERFMERYAPNAKDLASRDVVSRAMTVEIMEGRGVGPEKDHIYLQLHHLPVEQLLTRLPGISETAKIFAGVDVAKEPIPVIPTVHYNMGGVPTNYMGQVLKYTRAKGDQLVPGLYAAGEAAAHSVHGANRLGANSLLDLVIFGRACALSILKNTKPGETPPDLPANAGEASIANLDKMRHANGDIPTAELRLQMQKTMQKHAAVFRRGDILAEGVEKMKGLYKDLKHLKTTDRGLVWNSDLIETLELQNLMLNAMQTIVAAENRKESRGAHARDDFPNRIDEYDYSKPLEGQVKKPIDQHWRKHSIIYQEPETGKVTLDYRPVIDKTLDKSETDWVPPKVRSY,seq_11221e8ba277b33a,100.0,2.0,s^(-1),wildtype,SABIO,,5.0 +fold1_WT_idx001684,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1684,1.1.1.27,Plasmodium falciparum,3-hydroxypyruvate,CCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MAATLLARACGLVRGAPWPWGWRRLHTVYQSVELPETHQMLRQTCRDFAEKELFPIAAQVDKEHRFPAAQVKKMGELGLMAMNVPEELSGAGLDYLAYSIAMEEISRGCASTGVIMSVNNSLYLGPILKFGTKEQKQQWVAPFTSGDKIGCFALSEPGNGSDAGAAATTARADGDSWVLSGTKAWITNAWEASAVVVFASTDRSLHNKGISAFLVPMPTPGLTLGKKEDKLGIRASSTANLIFEDRRIPKDSLLGEPGLGFKIAMQTLDTGRIGIASQALGIAQAALDCAVTYAENRSAFGAPLTKLQAIQFKLADMALALESARLLTWRAAMLKDNKKPFTKEAAMAKLAASEAATAITHQAMQILGGMGYVKEMPAERHYRDARITEIYEGTSEIQRLVVAGHLLKSYRS,seq_c2a04e33be203c6e,1.35,0.1303337684950061,s^(-1),wildtype,SABIO,,4.0 +fold1_MD_idx001686,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1686,1.1.1.27,Homo sapiens,nad+,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CCC(=O)O,MTERIRNVALRSKVCPAETASELIKHGDVVGTSGFTGAGYPKEVPKALAQRMEAAHDRGEKYQISLITGASTGPQLDGELAKANGVYFRSPFNTDATMRNRINAGETEYFDNHLGQVAGRAVQGNYGKFNIALVEATAITEDGGIVPTSSVGNSQTFLNLAEKVIIEVNEWQNPMLEGIHDIWDGNVSGVPTRDIVPIVRADQRVGGPVLRVNPDKIAAIVRTNDRDRNAPFAAPDETAKAIAGYLLDFFGHEVKQNRLPPSLLPLQSGVGNVANAVLEGLKEGPFENLVGYSEVIQDGMLAMLDSGRMRIASASSFSLSPEAAEEINNRMDFFRSKIILRQQDVSASPGIIRRLGCIAMNGMIEADIYGNVNSTRVMGSKMMNGIGGSGDFARSSYLSIFLSPSTAKGGKISAIVPMAAHVDHIMQDAQIFVTEQGLADLRGLSPVQRAREIISKCAHPDYRPMLQDYFDRALKNSFGKHTPHLLTEALSWHQRFIDTGTMLPS,seq_b1cfb0fda4970b33,10.8,1.0334237554869496,s^(-1),wildtype,SABIO,,5.0 +fold1_WT_idx001687,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1687,1.1.1.27,Homo sapiens,3-hydroxypyruvate,CCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MAAALLARASGPARRALCPRAWRQLHTIYQSVELPETHQMLLQTCRDFAEKELFPIAAQVDKEHLFPAAQVKKMGGLGLLAMDVPEELGGAGLDYLAYAIAMEEISRGCASTGVIMSVNNSLYLGPILKFGSKEQKQAWVTPFTSGDKIGCFALSEPGNGSDAGAASTTARAEGDSWVLNGTKAWITNAWEASAAVVFASTDRALQNKGISAFLVPMPTPGLTLGKKEDKLGIRGSSTANLIFEDCRIPKDSILGEPGMGFKIAMQTLDMGRIGIASQALGIAQTALDCAVNYAENRMAFGAPLTKLQVIQFKLADMALALESARLLTWRAAMLKDNKKPFIKEAAMAKLAASEAATAISHQAIQILGGMGYVTEMPAERHYRDARITEIYEGTSEIQRLVIAGHLLRSYRS,seq_d9cf0e9648297aa8,20.7,1.3159703454569178,s^(-1),wildtype,SABIO,,5.0 +fold1_MD_idx001694,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1694,1.1.1.28,Lactobacillus plantarum,d-lactate,C=CC[N+](C)(C)c1ccc(CCC(=O)CCc2ccc([N+](C)(C)CC=C)cc2)cc1,MRPPQCLLHTPSLASPLLLLLLWLLGGGVGAEGREDAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPGGTGGNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDALSDTPEALINAGDFHGLQVLVGVVKDEGSYFLVYGAPGFSKDNESLISRAEFLAGVRVGVPQVSDLAAEAVVLHYTDWLHPEDPARLREALSDVVGDHNVVCPVAQLAGRLAAQGARVYAYVFEHRASTLSWPLWMGVPHGYEIEFIFGIPLDPSRNYTAEEKIFAQRLMRYWANFARTGDPNEPRDPKAPQWPPYTAGAQQYVSLDLRPLEVRRGLRAQACAFWNRFLPKLLSATDTLDEAERQWKAEFHRWSSYMVHWKNQFDHYSKQDRCSDL,seq_5066e8aa1ee52369,2833.333,3.452297619901159,s^(-1),wildtype,SABIO,,7.0 +fold1_MD_idx001700,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1700,1.1.1.28,Lactobacillus delbrueckii subsp. bulgaricus,nadh,O=C(O)Cc1cccc2ccccc12,MEMLEEHRCFEGWQQRWRHDSSTLNCPMTFSIFLPPPRDHTPPPVLYWLSGLTANDENFTTKAGAQRVAAELGIVLVMPDTSPRGEKVANDDGYDLGQGAGFYLNATQPPWATHYRMYDYLRDELPALVQSQFNVSDRCAISGHSMGGHGALIMALKNPGKYTSVSAFAPIVNPCSVPWGIKAFSSYLGEDKNAWLEWDSCALMYASNAQDAIPTLIDQGDNDQFLADQLQPAVLAEAARQKAWPMTLRIQPGYDHSYYFIASFIEDHLRFHAQYLLK,seq_c656b312967243f1,5.1,0.7075701760979364,s^(-1),wildtype,SABIO,,4.0 +fold1_WT_idx001711,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1711,1.1.1.28,Lactobacillus delbrueckii subsp. bulgaricus,d-lactate,CCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MAARLLLRSLRVLSARSATLPPPSARCSHSGAEARLETPSAKKLTDIGIRRIFSSEHDIFRESVRKFFQEEVIPYHEEWEKAGEVSRELWEKAGKQGLLGINIAEKHGGIGGDLLSTAVTWEEQAYSNCTGPGFSLHSDIVMPYIANYGTKEQIEQFIPQMTAGKCIGAIAMTEPGAGSDLQGVRTNAKRSGSDWILNGSKVFITNGWLSDLVIVVAVTNREARSPAHGISLFLVENGMKGFIKGKKLHKMGMKAQDTAELFFEDVRLPASALLGEENKGFYYLMQELPQERLLIADLAISACEFMFEETRNYVRQRKAFGKTVAHIQTVQHKLAELKTNICVTRAFVDSCLQLHETKRLDSASASMAKYWASELQNTVAYQCVQLHGGWGYMWEYPIAKAYVDARVQPIYGGTNEIMKELIARQIVSDS,seq_65e8b421b2e5b01d,2.4,0.380211241711606,s^(-1),wildtype,SABIO,,4.0 +fold1_WT_idx001712,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1712,1.1.1.282,Escherichia coli,quinate,Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C,MAARLLLRSLRVLSARSATLPPPSARCSHSGAEARLETPSAKKLTDIGIRRIFSSEHDIFRESVRKFFQEEVIPYHEEWEKAGEVSRELWEKAGKQGLLGINIAEKHGGIGGDLLSTAVTWEEQAYSNCTGPGFSLHSDIVMPYIANYGTKEQIEQFIPQMTAGKCIGAIAMTEPGAGSDLQGVRTNAKRSGSDWILNGSKVFITNGWLSDLVIVVAVTNREARSPAHGISLFLVENGMKGFIKGKKLHKMGMKAQDTAELFFEDVRLPASALLGEENKGFYYLMQELPQERLLIADLAISACEFMFEETRNYVRQRKAFGKTVAHIQTVQHKLAELKTNICVTRAFVDSCLQLHETKRLDSASASMAKYWASELQNTVAYQCVQLHGGWGYMWEYPIAKAYVDARVQPIYGGTNEIMKELIARQIVSDS,seq_65e8b421b2e5b01d,5.4,0.7323937598229685,s^(-1),wildtype,SABIO,,4.0 +fold1_MD_idx001714,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1714,1.1.1.282,Escherichia coli,nad+,CCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MLRSCAARLRTLGALCLPPVGRRLPGSEPRPELRSFSSEVILKDCSVPNPSWNKDLRLLFDQFMKKCEDGSWKRLPSYKRTPTEWIQDFKTHFLDPKLMKEEQMSQAQLFTRSFDDGLGFEYVMFYNDIEKRMVCLFQGGPYLEGPPGFIHGGAIATMIDATVGMCAMMAGGIVMTANLNINYKRPIPLCSVVMINSQLDKVEGRKFFVSCNVQSVDEKTLYSEATSLFIKLNPAKSLT,seq_0c3ca2d4929c5408,2.4,0.380211241711606,s^(-1),wildtype,SABIO,,4.0 +fold1_WT_idx001716,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1716,1.1.1.282,Escherichia coli,nad+,CCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MAAGFGRCCRVLRSISRFHWRSQHTKANRQREPGLGFSFEFTEQQKEFQATARKFAREEIIPVAAEYDKTGEYPVPLIRRAWELGLMNTHIPENCGGLGLGTFDACLISEELAYGCTGVQTAIEGNSLGQMPIIIAGNDQQKKKYLGRMTEEPLMCAYCVTEPGAGSDVAGIKTKAEKKGDEYIINGQKMWITNGGKANWYFLLARSDPDPKAPANKAFTGFIVEADTPGIQIGRKELNMGQRCSDTRGIVFEDVKVPKENVLIGDGAGFKVAMGAFDKTRPVVAAGAVGLAQRALDEATKYALERKTFGKLLVEHQAISFMLAEMAMKVELARMSYQRAAWEVDSGRRNTYYASIAKAFAGDIANQLATDAVQILGGNGFNTEYPVEKLMRDAKIYQIYEGTSQIQRLIVAREHIDKYKN,seq_adf99399828d42be,11.9,1.0755469613925308,s^(-1),wildtype,SABIO,,5.0 +fold1_WT_idx001723,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1723,1.1.1.284,Arabidopsis thaliana,nad+,O=C([O-])/C=C/C(=O)[O-],MTASLTTKFLNNTYENPFMNASGVHCMTTQELDELANSKAGAFITKSATTLEREGNPEPRYISVPLGSINSMGLPNEGIDYYLSYVLNRQKNYPDAPAIFFSVAGMSIDENLNLLRKIQDSEFNGITELNLSCPNVPGKPQVAYDFDLTKETLEKVFAFFKKPLGVKLPPYFDFAHFDIMAKILNEFPLAYVNSINSIGNGLFIDVEKESVVVKPKNGFGGIGGEYVKPTALANVRAFYTRLRPEIKVIGTGGIKSGKDAFEHLLCGASMLQIGTELQKEGVKIFERIEKELKDIMEAKGYTSIDQFRGKLNSI,seq_11799e02e8f07cc7,2.3,0.3617278360175928,s^(-1),wildtype,SABIO,,4.0 +fold1_MD_idx001725,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1725,1.1.1.292,Ensifer adhaerens,nadph,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccc(O)cc1,MARSITMQQRIEFGDCDPAGIVWFPNYHRWLDAASRNYFIKCGLPPWRQTVVERGIVGTPIVSCNASFVCTASYDDVLTIETCIKEWRRASFVQRHSVSRTTPGGDVQLVMRADEIRVFAMNDGERLRAIEVPADYIELCS,seq_298e472251ad19df,7.07,0.8494194137968994,s^(-1),wildtype,SABIO,,4.0 +fold1_WT_idx001726,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1726,1.1.1.292,Ensifer adhaerens,nadph,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MANQRMLGFVHTAQRMPDKRPAAERRQDFAEIYARFSDERANEQANRCSQCGVPFCQVHCPVSNNIPDWLKLTSEGRLEEAYEVSQATNNFPEICGRICPQDRLCEGNCVIEQSTHGAVTIGSVEKYINDTAWDQGWVKPRTPSRELGLSVGVIGAGPAGLAAAEELRAKGYEVHVYDRYDRMGGLLVYGIPGFKLEKSVVERRVKLLADAGVIYHPNFEVGRDASLPELRRKHVAVLVATGVYKARDIKAPGSGLGNIVAALDYLTTSNKVSLGDTVEAYENGSLNAAGKHVVVLGGGDTAMDCVRTAIRQGATSVKCLYRRDRKNMPGSQREVAHAEEEGVEFIWQAAPEGFTGDTVVTGVRAVRIHLGVADATGRQTPQVIEGSEFTVQADLVIKALGFEPEDLPNAFDEPELKVTRWGTLLVDHRTKMTNMDGVFAAGDIVRGASLVVWAIRDGRDAAEGIHAYAKAKAEAPVAVAAE,seq_e2a1e4ab03f3e788,0.22,-0.6575773191777937,s^(-1),wildtype,SABIO,,3.0 +fold1_WT_idx001734,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1734,1.1.1.292,Ensifer adhaerens,"1,5-anhydro-d-fructose",O=C(O)C(=O)Cc1ccccc1,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,seq_0315d793f068a19d,113.0,2.05307844348342,s^(-1),wildtype,BRENDA,,6.0 +fold1_MD_idx001737,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1737,1.1.1.3,Arabidopsis thaliana,l-homoserine,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,MNLSLSDLHRQVSRLVQQESGDCTGKLRGNVAANKETTFQGLTIASGARESEKVFAQTVLSHVANIVLTQEDTAKLLQSTVKHNLNNYELRSVGNGNSVLVSLRSDQMTLQDAKVLLEAALRQESGARGHVSSHSHSVLHAPGTPVREGLRSHLDPRTPPLPPRERPHTSGHHGAGEARATAPSTVSPYGPEARAELSSRLTTLRNTLAPATNDPRYLQACGGEKLNAFRDIQCCRQTAVRADLNANYIQVGNTRTIACQYPLQSQLESHFRMLAENRTPVLAVLASSSEIANQRFGMPDYFRQSGTYGSITVESKMTQQVGLGDGIMADMYTLTIREAGQKTISVPVVHVGNWPDQTAVSSEVTKALASLVDQTAETKRNMYESKGSSAVADDSKLRPVIHCRAGVGRTAQLIGAMCMNDSRNSQLSVEDMVSQMRVQRNGIMVQKDEQLDVLIKLAEGQGRPLLNS,seq_099b6af9b5404b80,160.0,2.204119982655925,s^(-1),wildtype,SABIO,,6.0 +fold1_MD_idx001738,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1738,1.1.1.3,Arabidopsis thaliana,nadph,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,MNLSLSDLHRQVSRLVQQESGDCTGKLRGNVAANKETTFQGLTIASGARESEKVFAQTVLSHVANIVLTQEDTAKLLQSTVKHNLNNYELRSVGNGNSVLVSLRSDQMTLQDAKVLLEAALRQESGARGHVSSHSHSVLHAPGTPVREGLRSHLDPRTPPLPPRERPHTSGHHGAGEARATAPSTVSPYGPEARAELSSRLTTLRNTLAPATNDPRYLQACGGEKLNRFRDIQCCRQTAVRADLNANYIQVGNTRTIACQYPLQSQLESHFRMLAENRTPVLAVLASSSEIANQRFGMPDYFRQSGTYGSITVESKMTQQVGLGDGIMADMYTLTIREAGQKTISVPVVHVGNWPDQTAVSSEVTKALASLVDQTAETKRNMYESKGSSAVADDSKLRPVIHCRAGVGRTAQLIGAMCMNDSRNSQLSVEDMVSQMAVQRNGIMVQKDEQLDVLIKLAEGQGRPLLNS,seq_53ac39e9a027ed83,66.6,1.823474229170301,s^(-1),wildtype,SABIO,,5.0 +fold1_MD_idx001743,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1743,1.1.1.311,Aromatoleum aromaticum EbN1,nad+,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,MNLSLSDLHRQVSRLVQQESGDCTGKLRGNVAANKETTFQGLTIASGARESEKVFAQTVLSHVANIVLTQEDTAKLLQSTVKHNLNNYELRSVGNGNSVLVSLRSDQMTLQDAKVLLEAALRQESGARGHVSSHSHSVLHAPGTPVREGLRSHLDPRTPPLPPRERPHTSGHHGAGEARATAPSTVSPYGPEARAELSSRLTTLRNTLAPATNDPRYLQACGGEKLNRFRDIQCCRQTAVRADLNANYIQVGNTRTIACQYPLQSQLESHFRMLAENRTPVLAVLASSSEIANQRFGMPDYFRQSGTYGSITVESKMTQQVGLGDGIMADMYTLTIREAGQKTISVPVVHVGNWPDQTAVSSEVTKALASLVDQTAETKRNMYESKGSSAVADDSKLRPVIHCRAGVGRTAQLIGAMCMNDSRNSQLSVEDMVSQMRVQRNGIMVEKDEQLDVLIKLAEGQGRPLLNS,seq_842963309a88cd0c,487.0,2.6875289612146345,s^(-1),wildtype,SABIO,,6.0 +fold1_MD_idx001760,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1760,1.1.1.357,Homo sapiens,5alpha-androstane-3alpha-ol-17-one,CCOP(=O)(OCC)Oc1ccc([N+](=O)[O-])cc1,MQTRRVVLKSAAAAGTLLGGLAGCASVAGSIGTGDRINTVRGPITISEAGFTLTHEHICGSSAGFLRAWPEFFGSRKALAEKAVRGLRRARAAGVRTIVDVSTFDIGRDVSLLAEVSRAADVHIVAATGLWFDPPLSMRLRSVEELTQFFLREIQYGIEDTGIRAGIIKVATTGKATPFQELVLKAAARASLATGVPVTTHTAASQRDGEQQAAIFESEGLSPSRVCIGHSDDTDDLSYLTALAARGYLIGLDNIPHSAIGLEDNASASALLGIRSWQTRALLIKALIDQGYMKQILVSNDWLFGFSSYVTNIMDVMDRVNPDGMAFIPLRVIPFLREKGVPQETLAGITVTNPARFLSPTLRAS,seq_c657504b6f99a332,3600.0,3.5563025007672877,s^(-1),wildtype,SABIO,,7.0 +fold1_MD_idx001767,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1767,1.1.1.357,Homo sapiens,"5alpha-pregnan-3alpha,20alpha-diol",CC(O)=N[C@@H]1[C@@H](O)C[C@](Oc2ccc3c(C)cc(=O)oc3c2)(C(=O)O)O[C@H]1C(O)[C@H](O)CO,MLPSTVQTLTLLLTSGGVLLSLYVSASLSYLLYSDVLLKFSSTKTTAPTMSLECTNASNAQTVNHSATKEMTFPPPEPEWTYPRLSCQGSTFQKALLISPHRFGEIKGNSAPLIIREPFVACGPKECRHFALTHYAAQPGGYYNGTRKERNKLRHLVSVKLGKIPTVENSIFHMAAWSGSACHDGREWTYIGVDGPDNDALVKIKYGEAYTDTYHSYAHNILRTQESACNCIGGDCYLMITDGSASGISKCRFLKIREGRIIKEILPTGRVEHTEECTCGFASNKTIECACRDNSYTAKRPFVKLNVETDTAEIRLMCTKTYLDTPRPDDGSIAGPCESNGDKWLGGIKGGFVHQRMASKIGRWYSRTMSKTNRMGMELYVKYDGDPWTDSDALTLSGVMVSIEEPGWYSFGFEIKDKKCDVPCIGIEMVHDGGKDTWHSAATAIYCLMGSGQLLWDTVTGVDMAL,seq_1ff96a354f569483,0.03,-1.5228787452803376,s^(-1),wildtype,SABIO,,2.0 +fold1_WT_idx001774,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1774,1.1.1.357,Homo sapiens,20alpha-hydroxy-5beta-pregnan-3-one,N[C@H](CCC(=O)O)C(=O)O,MTPKIAIIGEGVIGCSTALQVAQAVPDARVTVLSDRPFEQTCSFGPAGLFRIDDIANREFGKSTFDWFAHLHRTEKGDKTGVKLLSGHIQSDSKERLEQQQKAYGDIVYNFRFLEKREILDLFPNPSEHCIHYTAFASEGNKYVPYLKFQCQARGVEFLHRKVRDLEELANEGYDVIVNCAGLSGGTLAGDDDSVYPIRGVVLDVEAHWHKHFNYKDFITFTIPKENSVVIGSVKQENRWDLEITDVDRKDILERYVALHPAMREPKILGEWSGLRPARKTIRIEKVEKKSEKSGKKYTVVHHYGHGGNGFTLGWGTAVEATKLVKSALNSSKL,seq_04ab2ca0a1865595,5.31,0.725094521081469,s^(-1),wildtype,SABIO,,4.0 +fold1_MD_idx001776,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1776,1.1.1.357,Homo sapiens,nadp+,COc1ccc2c(c1)O[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N2O,MALLAAATLNPTTHLSLRSRAGRNSENLWLRSAASSQKSKGRFCNLTIRAGTPSKPAEPIGPVFTKLKPWQIPKRDWFDKDFLFGASTSAYQIEGAWNEDGKGPSTWDHFCHTYPERISDRTNGDVAANSYHLYEEDVKALKDMGMKVYRFSIAWSRILPDGTGKVNQAGIDYYNKLINSLIDNDIVPYVTIWHWDTPQALEDKYGGFLNRKIVDDYKQFAEVCFKNFGDRVKNWFTFNEPHTYCCFSYGEGIHAPGRCSPGMDCAVPKGDSLREPYTAGHHILLAHAEAVELFKACYNKHGDSKIGMAFDVMGYEPFQDSFLDDQARERSIDYNLGWFLEPVVRGDYPFSMRSLIGDRLPKFTKEEQEKLASSCDIMGLNYYTSRFSKHIDISSDFTPKLNTDDAYASSETKGSDGNDIGPITGTYWIYMYPKGLTDLLLIMKEKYGNPPIFITENGIADVDFDPTMTDPLDDWKRLDYLQRHISAVKDAIDQGADVRGHFTWGLIDNFEWSLGYSSRFGLVYIDKKDGNKRKLKKSAKWFAKFNSVPKRLLKTTNNNATVTVTSVSV,seq_e3065958d9876e07,73.3,1.865103974641128,s^(-1),wildtype,SABIO,,5.0 +fold1_WT_idx001790,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1790,1.1.1.357,Homo sapiens,nadp+,N=C(N)NCCC[C@H](N)C(=O)O,MNVFFMFSLLFLAALGSCADDRNPLAECFQENDYEEFLEIARNGLKATSNPKHVVIVGAGMAGLSAAYVLAGAGHQVTVLEASERPGGRVRTYRNEEAGWYANLGPMRLPEKHRIVREYIRKFDLRLNEFSQENDNAWYFIKNIRKKVGEVKKDPGLLKYPVKPSEAGKSAGQLYEESLGKVVEELKRTNCSYILNKYDTYSTKEYLIKEGDLSPGAVDMIGDLLNEDSGYYVSFIESLKHDDIFAYEKRFDEIVDGMDKLPTAMYRDIQDKVHFNAQVIKIQQNDQKVTVVYETLSKETPSVTADYVIVCTTSRAVRLIKFNPPLLPKKAHALRSVHYRSGTKIFLTCTTKFWEDDGIHGGKSTTDLPSRFIYYPNHNFTNGVGVIIAYGIGDDANFFQALDFKDCADIVFNDLSLIHQLPKKDIQSFCYPSVIQKWSLDKYAMGGITTFTPYQFQHFSDPLTASQGRIYFAGEYTAQAHGWIDSTIKSGLRAARDVNLASENPSGIHLSNDNEL,seq_5d590e3bd8d30824,1.32,0.1205739312058498,s^(-1),wildtype,SABIO,,4.0 +fold1_WT_idx001791,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1791,1.1.1.357,Homo sapiens,nadp+,CCCC[C@H](N)C(=O)O,MNVFFMFSLLFLAALGSCADDRNPLAECFQENDYEEFLEIARNGLKATSNPKHVVIVGAGMAGLSAAYVLAGAGHQVTVLEASERPGGRVRTYRNEEAGWYANLGPMRLPEKHRIVREYIRKFDLRLNEFSQENDNAWYFIKNIRKKVGEVKKDPGLLKYPVKPSEAGKSAGQLYEESLGKVVEELKRTNCSYILNKYDTYSTKEYLIKEGDLSPGAVDMIGDLLNEDSGYYVSFIESLKHDDIFAYEKRFDEIVDGMDKLPTAMYRDIQDKVHFNAQVIKIQQNDQKVTVVYETLSKETPSVTADYVIVCTTSRAVRLIKFNPPLLPKKAHALRSVHYRSGTKIFLTCTTKFWEDDGIHGGKSTTDLPSRFIYYPNHNFTNGVGVIIAYGIGDDANFFQALDFKDCADIVFNDLSLIHQLPKKDIQSFCYPSVIQKWSLDKYAMGGITTFTPYQFQHFSDPLTASQGRIYFAGEYTAQAHGWIDSTIKSGLRAARDVNLASENPSGIHLSNDNEL,seq_5d590e3bd8d30824,1.21,0.08278537031645,s^(-1),wildtype,SABIO,,4.0 +fold1_MD_idx001793,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1793,1.1.1.37,Triticum aestivum,nadh,O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,MAFPAGFGWAAATAAYQVEGGWDADGKGPCVWDTFTHQGGERVFKNQTGDVACGSYTLWEEDLKCIKQLGLTHYRFSLSWSRLLPDGTTGFINQKGIDYYNKIIDDLLKNGVTPIVTLYHFDLPQTLEDQGGWLSEAIIESFDKYAQFCFSTFGDRVKQWITINEANYLSVMSYDLGMFPPGIPHFGTGGYQAAHNLIKAHARSWHSYDSLFRKKQKGMVSLSLFAVWLEPADPNSVSDQEAAKRAITFHLDLFAKPIFIDGDYPEVVKSQIASMSQKQGYPSSRLPEFTEEEKKMIKGTADFFAVQYYTTRLIKYQENKKGELGILQDAEIEFFPDPSWKNVDWIYVVPWGVCKLLKYIKDTYNNPVIYITENGFPQSDPAPLDDTQRWEYFRQTFQELFKAIQLDKVNLQVYCAWSLLDNFEWNQGYSSRFGLFHVDFEDPARPRVPYTSAKEYAKIIRNNGLEAHL,seq_a028a72a1c1005a1,1.27,0.1038037209559568,s^(-1),wildtype,SABIO,,4.0 +fold1_MD_idx001796,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1796,1.1.1.37,Corynebacterium glutamicum,oxaloacetate,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,MAFPAGFGWAAATAAYQVEGGWDADGKGPCVWDTFTHQGGERVFKNQTGDVACGSYTLWEEDLKCIKQLGLTHYRFSLSWSRLLPDGTTGFINQKGIDYYNKIIDDLLKNGVTPIVTLYHFDLPQTLEDQGGWLSEAIIESFDKYAQFCFSTFGDRVKQWITINEANYLSVMSYDLGMFPPGIPHFGTGGYQAAHNLIKAHARSWHSYDSLFRKKQKGMVSLSLFAVWLEPADPNSVSDQEAAKRAITFHLDLFAKPIFIDGDYPEVVKSQIASMSQKQGYPSSRLPEFTEEEKKMIKGTADFFAVQYYTTRLIKYQENKKGELGILQDAEIEFFPDPSWKNVDWIYVVPWGVCKLLKYIKDTYNNPVIYITENGFPQSDPAPLDDTQRWEYFRQTFQELFKAIQLDKVNLQVYCAWSLLDNFEWNQGYSSRFGLFHVDFEDPARPRVPYTSAKEYAKIIRNNGLEAHL,seq_a028a72a1c1005a1,0.31,-0.5086383061657274,s^(-1),wildtype,SABIO,,3.0 +fold1_WT_idx001799,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1799,1.1.1.37,Corynebacterium glutamicum,nad+,NCC[C@H](N)C(=O)O,MNDFLLLLLVLFLGVPRSENHVINLEECFQEPEYENWLATASHGLTKTLNPKKIVIVGAGISGLTAAKLFREAGHEVVILEASDRVGGRIKTHREDGWYVDVGPMRVPQTHRIVREYIKKFNISLNPFRQTDENAWYLIKHVRQKMSANNPENFGYQLNPNERGKSASQLFDETLDKVTDDCTLQKEKYDSFSTKEYLIKEGKLSTGAVEMIGDFLNEEAGFHNSFLISVMDHFLFLNNSFDEITGGFDQLPERFFKDMDSIVHLNSTVEKIVHINNKVTVFYEGLSTNMRLVADYVLITATARATRLIKFVPPLSIPKTRALRSLIYASATKIILVCTDKFWEKDGIHGGRSITDLPSRVIYYPNHDFTNGIGVLLASYTWYSDSEFYTTLSDEKCVDVVMDDLVEIHNVSKDYLKSVCGKHVVQKWALDQYSMGAFSTYTPYQITHYSQMLAQNEGRIYFAGEYTAHPHGWIETSMKSAIREAINIHNA,seq_4710f3e100504a6f,5.9,0.7708520116421442,s^(-1),wildtype,SABIO,,4.0 +fold1_MD_idx001810,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1810,1.1.1.37,Talaromyces emersonii,nad+,OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,MTKEVCSNIGLWLLLTLLIGNYVVNLEASHHVYKRLTQSTNTKSPSVNQPYRTGFHFQPPKNWMNDPNGPMIYKGIYHLFYQWNPKGAVWGNIVWAHSTSTDLINWDPHPPAIFPSAPFDINGCWSGSATILPNGKPVILYTGIDPKNQQVQNIAEPKNLSDPYLREWKKSPLNPLMAPDAVNGINASSFRDPTTAWLGQDKKWRVIIGSKIHRRGLAITYTSKDFLKWEKSPEPLHYNDGSGMWECPDFFPVTRFGSNGVETSSFGEPNEILKHVLKISLDDTKHDYYTIGTYDRVKDKFVPDNGFKMDGTAPRYDYGKYYASKTFFDSAKNRRILWGWTNESSSVEDDVEKGWSGIQTIPRKIWLDRSGKQLIQWPVREVERLRTKQVKNLRNKVLKSGSRLEVYGVTAAQADVEVLFKVRDLEKADVIEPSWTDPQLICSKMNVSVKSGLGPFGLMVLASKNLEEYTSVYFRIFKARQNSNKYVVLMCSDQSRSSLKEDNDKTTYGAFVDINPHQPLSLRALIDHSVVESFGGKGRACITSRVYPKLAIGKSSHLFAFNYGYQSVDVLNLNAWSMNSAQIS,seq_629c214431abc50d,61.0,1.7853298350107671,s^(-1),wildtype,SABIO,,5.0 +fold1_WT_idx001816,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1816,1.1.1.37,Plasmodium falciparum,nadh,CSCC[C@H](N)C(=O)O,DDRRSPLEECFQQNDYEEFLEIARNSQLYQESLREDSSYHLSFIESLKSDALFSYEKKFWEADGIHGGKVINDLSLIHDLPKREIQALCYPSIKK,seq_5da46cfc3125af45,66.26,1.8212514315459407,s^(-1),wildtype,SABIO,,5.0 +fold1_WT_idx001821,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1821,1.1.1.37,Plasmodium falciparum,oxaloacetate,CC(C)C[C@H](N)C(=O)O,MNVFSIFSLVFLAAFGSCADDRRSALEECFREADYEEFLEIARNGLKKTSNPKHVVVVGAGMAGLSAAYVLAGAGHRVTLLEASDRVGGRVNTYRDEKEGWYVNMGPMRLPERHRIVRTYIAKFGLKLNEFFQENENAWYFIRNIRKRVWEVKKDPGVFKYPVKPSEEGKSASQLYRESLKKVIEELKRTNCSYILDKYDTYSTKEYLIKEGNLSRGAVDMIGDLLNEDSSYYLSFIESLKNDDLFSYEKRFDEISDGFDQLPKSMHQAIAEMVHLNAQVIKIQRDAEKVRVAYQTPAKTLSYVTADYVIVCATSRAVRRISFEPPLPPKKAHALRSIHYKSATKIFLTCTRKFWEADGIHGGKSTTDLPSRFIYYPNHNFTSGVGVIVAYVLADDSDFFQALDIKTSADIVINDLSLIHQLPKNEIQALCYPSLIKKWSLDKYTMGALTSFTPYQFQDYIETVAAPVGRIYFAGEYTATVHGWLDSTIKSGLTAARNVNRASQKPSRIHLINDNQL,seq_9de69bde1a0f7937,1025.05,3.0107450499717583,s^(-1),wildtype,SABIO,,7.0 +fold1_WT_idx001822,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1822,1.1.1.37,Plasmodium falciparum,oxaloacetate,CC[C@H](C)[C@H](N)C(=O)O,MNVFSIFSLVFLAAFGSCADDRRSALEECFREADYEEFLEIARNGLKKTSNPKHVVVVGAGMAGLSAAYVLAGAGHRVTLLEASDRVGGRVNTYRDEKEGWYVNMGPMRLPERHRIVRTYIAKFGLKLNEFFQENENAWYFIRNIRKRVWEVKKDPGVFKYPVKPSEEGKSASQLYRESLKKVIEELKRTNCSYILDKYDTYSTKEYLIKEGNLSRGAVDMIGDLLNEDSSYYLSFIESLKNDDLFSYEKRFDEISDGFDQLPKSMHQAIAEMVHLNAQVIKIQRDAEKVRVAYQTPAKTLSYVTADYVIVCATSRAVRRISFEPPLPPKKAHALRSIHYKSATKIFLTCTRKFWEADGIHGGKSTTDLPSRFIYYPNHNFTSGVGVIVAYVLADDSDFFQALDIKTSADIVINDLSLIHQLPKNEIQALCYPSLIKKWSLDKYTMGALTSFTPYQFQDYIETVAAPVGRIYFAGEYTATVHGWLDSTIKSGLTAARNVNRASQKPSRIHLINDNQL,seq_9de69bde1a0f7937,66.7,1.824125833916549,s^(-1),wildtype,BRENDA,,5.0 +fold1_WT_idx001827,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1827,1.1.1.37,Thermus thermophilus,deamino-nadh,N[C@@H](CC(=O)O)C(=O)O,MNVFSIFSLVFLAAFGSCADDRRSALEECFREADYEEFLEIARNGLKKTSNPKHVVVVGAGMAGLSAAYVLAGAGHRVTLLEASDRVGGRVNTYRDEKEGWYVNMGPMRLPERHRIVRTYIAKFGLKLNEFFQENENAWYFIRNIRKRVWEVKKDPGVFKYPVKPSEEGKSASQLYRESLKKVIEELKRTNCSYILDKYDTYSTKEYLIKEGNLSRGAVDMIGDLLNEDSSYYLSFIESLKNDDLFSYEKRFDEISDGFDQLPKSMHQAIAEMVHLNAQVIKIQRDAEKVRVAYQTPAKTLSYVTADYVIVCATSRAVRRISFEPPLPPKKAHALRSIHYKSATKIFLTCTRKFWEADGIHGGKSTTDLPSRFIYYPNHNFTSGVGVIVAYVLADDSDFFQALDIKTSADIVINDLSLIHQLPKNEIQALCYPSLIKKWSLDKYTMGALTSFTPYQFQDYIETVAAPVGRIYFAGEYTATVHGWLDSTIKSGLTAARNVNRASQKPSRIHLINDNQL,seq_9de69bde1a0f7937,47.49,1.6766021695820184,s^(-1),wildtype,SABIO,,5.0 +fold1_WT_idx001828,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1828,1.1.1.37,Trypanosoma cruzi,nadh,NCCc1ccc(O)cc1,KFALFSVLTLLSFHAVFSFTPLHTQHPLDPITKEEFLAVQTIVQNKYPISNNKLAFHYIGVDDPEKDLVLKYETSPTLISIPRKIFVVAIINSQTHEILIDLTIKSIVSDNIHNGYGFPVLSAAEQFLAIDLPLKYPPFIASVNKRGLNISEIVCSSFTMGWFGEEKNSRTVRVDCFMKESTVNIYVRPITGITIVADLDLMKIVEYHDRDTEAVPTAENTEYQVSKQSPPFGPKQHSLTSHQPQGPGFQINGTSVSWANWKFHIGFDVRAGIVISLASIYDLEKHKSRRVLYKGYISELFVPYQDPTEEFYFKTFFDSGEFGFGLSTVSLIPNRDCPPHAQFIDTYIHSADGTPIFLENAICVFEQYGNIMWRHTETGIPNESIEESRTEVDLAIRTVVTVGNYDNVLDWEFKTSGWMKPSIALSGILEIKGTNIKHKDEIKEEIHGKLVSANSIGIYHDHFYIYYLDFDIDGTQNSFEKTSLKTVRIVDGGSKRKSYWTTETQTAKTESDAKITIGLAPAELVVVNPNIKTAVGNEVGYRLIPAIPAHPLLTEDDYPQIRGAFTNYNVWVTPYNRTEKWAGGLYVDHSRGDDTLAVWTKKNREIVNKDIVMWHVVGIHHVPAQEDFPIMPLLSTSFELRPTNFFERNPVLKTLPPRDFTWPGCSN,seq_9a2295e8985f0799,12.8,1.1072099696478683,s^(-1),wildtype,SABIO,,5.0 +fold1_MD_idx001839,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1839,1.1.1.37,Thermosulfidibacter takaii,oxaloacetate,CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MKIGIIGAMEEEVTLLRDKIENRQTISLGGCEIYTGQLNGTEVALLKSGIGKVAAALGATLLLEHCKPDVIINTGSAGGLAPTLKVGDIVVSDEARYHDADVTAFGYEYGQLPGCPAGFKADDKLIAAAEACIAELNLNAVRGLIVSGDAFINGSVGLAKIRHNFPQAIAVEMEATAIAHVCHNFNVPFVVVRAIADVADQQSHLSFDEFLAVAAKQSSLMVESLVQKLAHG,seq_d97bf7e96645b376,0.23,-0.6382721639824072,s^(-1),wildtype,SABIO,,3.0 +fold1_WT_idx001841,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1841,1.1.1.370,Paracoccus laeviglucosivorans,d-glucose,N=C(O)CC[C@@H](N)C(=O)O,MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL,seq_090f564f2904021a,576.958335,2.761144451746836,s^(-1),wildtype,SABIO,,6.0 +fold1_WT_idx001842,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1842,1.1.1.370,Paracoccus laeviglucosivorans,scyllo-inositol,CSCC[C@@H](N)C(=O)O,MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL,seq_090f564f2904021a,2338.333335,3.3689064209542634,s^(-1),wildtype,SABIO,,7.0 +fold1_WT_idx001843,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1843,1.1.1.370,Paracoccus laeviglucosivorans,scyllo-inositol,C[C@@H](N)C(=O)O,MRVCIIGAGVIGHSTAQSIYQHFHDRIAPLTIEVYADVFTPLTTSDGAAGLWQPYLYDKGNVQETKWNKETFQYLLSCLSSPDSVRMGIFLQSGYNLCTEPLPDPSFKDTVLGFRKLTQRELDMFPGYSFGWFNTALMVEGKTYLPWLMDWLRQRKVKFYQRKIGSFKELADIGADVIINCSGVRSGDLQPDPELQPGRGQIIKVDAPWLKHWILTHDSSSGVYNSPYIIPGSRLVTVGGVFQIGNWNLQNSSVDHKGIWEAACKLDPSLQHARIVEDWTGLRPARSKVRLERETIRSGPTSFEVIHNYGHGGFGLTIHRGCAEEAARLFGQILEQKGLLAHSKSRL,seq_ecc12a7da3835f32,190.0,2.278753600952829,s^(-1),wildtype,SABIO,,6.0 +fold1_WT_idx001850,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1850,1.1.1.376,Azospirillum brasilense,l-arabinose,N[C@H](Cc1ccccc1)C(=O)O,MRVVVIGAGVIGLSTALCIHERYHSVLQPLDIKVYADRFTPLTTTDVAAGLWQPYLSDPNNPQEADWSQQTFDYLLSHVHSPNAENLGLFLISGYNLFHEAIPDPSWKDTVLGFRKLTPRELDMFPDYGYGWFHTSLILEGKNYLQWLTERLTERGVKFFQRKVESFEEVAREGADVIVNCTGVWAGALQRDPLLQPGRGQIMKVDAPWMKHFILTHDPERGIYNSPYIIPGTQTVTLGGIFQLGNWSELNNIQDHNTIWEGCCRLEPTLKNARIIGERTGFRPVRPQIRLEREQLRTGPSNTEVIHNYGHGGYGLTIHWGCALEAAKLFGRILEEKKLSRMPPSHL,seq_24d648ffae60e5c1,15.5,1.1903316981702914,s^(-1),wildtype,SABIO,,5.0 +fold1_MD_idx001852,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1852,1.1.1.376,Azospirillum brasilense,l-arabinose,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O,MKIGIIGAMEEEVTLLRDKIENRQTISLGGCEIYTGQLNGTEVALLKSGIGKVAAALGATLLLEHCKPDVIINTGSAGGLAPTLKVGDIVVSDEARYHDADVTAFGYEYGQLPGCPAGFKADDKLIAAAEACIAELNLNAVRGLIVSGDAFINGSVGLAKIRHNFPQAIAVEMEATAIAHVCHNFNVPFVVVRAISDVADQQSHLSADEFLAVAAKQSSLMVESLVQKLAHG,seq_e470fca957ce64ce,0.31,-0.5086383061657274,s^(-1),wildtype,SABIO,,3.0 +fold1_WT_idx001854,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1854,1.1.1.376,Azospirillum brasilense,l-arabinose,N[C@H](Cc1cnc[nH]1)C(=O)O,MRVVVIGAGVIGLSTALCIHERYHSVLQPLDIKVYADRFTPLTTTDVAAGLWQPYLSDPNNPQEADWSQQTFDYLLSHVHSPNAENLGLFLISGYNLFHEAIPDPSWKDTVLGFRKLTPRELDMFPDYGYGWFHTSLILEGKNYLQWLTERLTERGVKFFQRKVESFEEVAREGADVIVNCTGVWAGALQRDPLLQPGRGQIMKVDAPWMKHFILTHDPERGIYNSPYIIPGTQTVTLGGIFQLGNWSELNNIQDHNTIWEGCCRLEPTLKNARIIGERTGFRPVRPQIRLEREQLRTGPSNTEVIHNYGHGGYGLTIHWGCALEAAKLFGRILEEKKLSRMPPSHL,seq_24d648ffae60e5c1,0.68,-0.1674910872937636,s^(-1),wildtype,BRENDA,,3.0 +fold1_WT_idx001860,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1860,1.1.1.376,Azospirillum brasilense,d-talose,O=C([O-])C1=NCCC1,MTALSPIPVFDAADTAALLAYPALLATLGQAVADYAAGEIVSPERLVVPLQAGGVMLSMPSSARDLATHKLVNVCPGNGARGLPTILGQVTAYDASTGEMRFALDGPTVTGRRTAAVTALGIQALHGAAPRDILLIGTGKQAANHAEALAAIFPEARLHVRGTSADSAAAFCAAHRAQAPRLVPLDGDAIPDAIDVVVTLTTSRTPVYREAAREGRLVVGVGAFTADAAEIDANTVRASRLVVDDPAGARHEAGDLIVAQVDWQHVASLADVLGGTFDRSGPLLFKSVGCAAWDLAACRTARDALAARRAG,seq_c3119e9fab5c2616,615.0,2.788875115775417,s^(-1),wildtype,SABIO,,6.0 +fold1_WT_idx001869,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1869,1.1.1.38,Homo sapiens,l-malate,O=C([O-])C1=NCCC1,MIRMTLDEVRELAVRILRRHAFSEAHVQAVADTLVAGERDECASHGIWRLLGCIATLKAGKVSADAEPELHDIAPGLLRVDAHGGFSQCAFRLGLPHLLEKARSQGIAAMAVNRCVHFSALWVEVEALTEAGLVALATTPSHAWVAPAGGRKPIFGTNPIAFGWPRPDGPPFVFDFATSAVARGEIQLHERAGKPIPLGWGVDEQGEPTTDASAALRGAMLTFGGHKGSALAAMVELLAGPLIGDLTSAESLAYDEGSRSSPYGGELLIAIDPRRMLGASAEEHLARAETLFEGIVEQGARLPSQRRFEARERSARDGVTIPEALHRELLALLE,seq_9503747856d0f963,41.668335,1.619806147091328,s^(-1),wildtype,SABIO,,5.0 +fold1_WT_idx001873,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1873,1.1.1.38,Homo sapiens,l-malate,N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2,MERSSNEVSNPVAGNFVFPSNATFGMGDRVRKKSGAAWQGQIVGWYCTNLTPEGYAVESEAHPGSVQIYPVAALERIN,seq_ce03b8231782dd8a,1.4,0.1461280356782379,s^(-1),wildtype,SABIO,,4.0 +fold1_WT_idx001875,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1875,1.1.1.38,Homo sapiens,fumarate,N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2,MMEQVCDVFDIYAICACCKVESKNEGKKNEVFNNYTFRGLGNKGVLPWKCNSLDMKYFRAVTTYVNESKYEKLKYKRCKYLNKETVDNVNDMPNSKKLQNVVVMGRTNWESIPKKFKPLSNRINVILSRTLKKEDFDEDVYIINKVEDLIVLLGKLNYYKCFIIGGSVVYQEFLEKKLIKKIYFTRINSTYECDVFFPEINENEYQIISVSDVYTSNNTTLDFIIYKKTNNKMLNEQNCIKGEEKNNDMPLKNDDKDTCHMKKLTEFYKNVDKYKINYENDDDDEEEDDFVYFNFNKEKEEKNKNSIHPNDFQIYNSLKYKYHPEYQYLNIIYDIMMNGNKQSDRTGVGVLSKFGYIMKFDLSQYFPLLTTKKLFLRGIIEELLWFIRGETNGNTLLNKNVRIWEANGTREFLDNRKLFHREVNDLGPIYGFQWRHFGAEYTNMYDNYENKGVDQLKNIINLIKNDPTSRRILLCAWNVKDLDQMALPPCHILCQFYVFDGKLSCIMYQRSCDLGLGVPFNIASYSIFTHMIAQVCNLQPAQFIHVLGNAHVYNNHIDSLKIQLNRIPYPFPTLKLNPDIKNIEDFTISDFTIQNYVHHEKISMDMAA,seq_4810858416816162,1.24,0.093421685162235,s^(-1),wildtype,SABIO,,4.0 +fold1_WT_idx001879,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1879,1.1.1.38,Homo sapiens,fumarate,CN(Cc1cnc2nc(=N)[nH]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,MDWQKSLTLIVALTLSRGIGLKNDLPWKLKSDMMFFSRVTSGLLVTRSTGQMNVVLMGRKTWESLPAHSRPLKNRINVVISRQEVLDLGGGAYHARSLDDALALLSQIYDSTSKIQLNRVFVIGGGELYKAAMEHSRLNRIIATVIHNEVDCDVFFPIDFRSSQSCLPWRKQDHSVLEAWVGSKVPQGKINENGFIYEFEMWIRDI,seq_6b56c466af71e36d,53.0,1.7242758696007892,s^(-1),wildtype,SABIO,,5.0 +fold1_WT_idx001882,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1882,1.1.1.38,Homo sapiens,fumarate,N=c1nc(O)c2nc(CNc3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,MTAFLWAQDRDGLIGKDGHLPWHLPDDLHYFRAQTVGKIMVVGRRTYESFPKRPLPERTNVVLTHQEDYQAQGAVVVHDVAAVFAYAKQHPDQELVIAGGAQIFTAFKDDVDTLLVTRLAGSFEGDTKMIPLNWDDFTKVSSRTVEDTNPALTHTYEVWQKKA,seq_1fce9521d5f2ffc5,0.06,-1.2218487496163564,s^(-1),wildtype,SABIO,,2.0 +fold1_MD_idx001884,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1884,1.1.1.38,Homo sapiens,mg2+,O=C([O-])C1=C(C[n+]2ccccc2)CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12,MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGDCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGSMLKDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP,seq_99fa9bb63e19453e,0.13,-0.8860566476931633,s^(-1),wildtype,SABIO,,3.0 +fold1_MD_idx001890,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1890,1.1.1.38,Homo sapiens,nad+,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12,MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGNCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGCMLKDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP,seq_3ec8577bd4ca2071,3.9,0.5910646070264992,s^(-1),wildtype,SABIO,,4.0 +fold1_MD_idx001891,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1891,1.1.1.38,Homo sapiens,nad+,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12,MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGDCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGCMLRDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP,seq_ecf3a2cac003a717,110.0,2.041392685158225,s^(-1),wildtype,SABIO,,6.0 +fold1_MD_idx001899,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1899,1.1.1.38,Escherichia coli,nad+,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12,MKKNTLLKVGLCVGLLGTIQFVSTISSVQASQKVEKTVIKNETGTISISQLNKNVWVHTELGSFNGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFQKRVTDVIITHAHAERIGGIKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQTVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYNILVGGCLVKSTSAKDLGNVADAYVNEWSTSIENVLKRYRNINAVVPGHGEVGDKGLLLHTLDLLK,seq_b8adef0914c13270,35.7,1.5526682161121932,s^(-1),wildtype,BRENDA,,5.0 +fold1_MD_i \ No newline at end of file diff --git a/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold1_test/evaluation/summary_metrics.csv b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold1_test/evaluation/summary_metrics.csv new file mode 100644 index 00000000..86c08212 --- /dev/null +++ b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold1_test/evaluation/summary_metrics.csv @@ -0,0 +1,4 @@ +model_name,parameter,matched_rows,truth_rows,comparison_rows,prediction_rows,raw_evaluable_rows,coverage_vs_truth,comparison_fraction,unmatched_truth_rows,extra_prediction_rows,accuracy,precision,recall,f1,mcc,auc_pr,e_accuracy,n_samples +RealKcat,kcat,2338,2354,2338,2354,2354,1.0,0.9932030586236194,0,0,0.6364414029084687,0.6418015785783946,0.6364414029084687,0.6376513628436783,0.5473839185872826,0.1919616257638784,0.8960650128314799,2338 +CatPred,kcat,2338,2354,2338,2349,2349,0.9978759558198811,0.9932030586236194,5,0,0.4704875962360992,0.4799926428512716,0.4704875962360992,0.4631355108779709,0.3346527370515603,,0.8331907613344739,2338 +DLKcat,kcat,2338,2354,2338,2354,2343,0.9953271028037384,0.9932030586236194,11,11,0.4007698887938409,0.42385930980692577,0.4007698887938409,0.39059390485258555,0.23107954663930028,,0.7972626176218991,2338 diff --git a/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold1_test/evaluation/summary_metrics.txt b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold1_test/evaluation/summary_metrics.txt new file mode 100644 index 00000000..b1bd0f96 --- /dev/null +++ b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold1_test/evaluation/summary_metrics.txt @@ -0,0 +1,4 @@ +model_name parameter matched_rows truth_rows comparison_rows prediction_rows raw_evaluable_rows coverage_vs_truth comparison_fraction unmatched_truth_rows extra_prediction_rows accuracy precision recall f1 mcc auc_pr e_accuracy n_samples + RealKcat kcat 2338 2354 2338 2354 2354 1.000000 0.993203 0 0 0.636441 0.641802 0.636441 0.637651 0.547384 0.191962 0.896065 2338 + CatPred kcat 2338 2354 2338 2349 2349 0.997876 0.993203 5 0 0.470488 0.479993 0.470488 0.463136 0.334653 NaN 0.833191 2338 + DLKcat kcat 2338 2354 2338 2354 2343 0.995327 0.993203 11 11 0.400770 0.423859 0.400770 0.390594 0.231080 NaN 0.797263 2338 diff --git a/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold1_test/predictions/catpred_coverage.json b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold1_test/predictions/catpred_coverage.json new file mode 100644 index 00000000..5d94cf48 --- /dev/null +++ b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold1_test/predictions/catpred_coverage.json @@ -0,0 +1,33 @@ +{ + "total_rows": 2354, + "valid_rows": 2349, + "skipped_rows": 5, + "skipped_fraction": 0.0021240441801189465, + "skipped_examples": [ + { + "pair_id": "fold1_WT_idx001811", + "pdbpath": "seq_0c519c55a6579e94", + "sequence": "DDRRSPLEECFQQNDYEEFLEIAKNGLKKTXNPKHVXV" + }, + { + "pair_id": "fold1_MD_idx003533", + "pdbpath": "seq_121b03402075a1e7", + "sequence": "MSAARLAAAAAAAQSVYAFSARPLAGGEPVSLGSLRGKVLLIENVASLUGTTVRDYTQMNELQRRLGPRGLVVLGFPSNQFGHQENAKNEEILNSLKYVRPGGGFEPNFMLFEKSEVNGAGAHPLFAFLREALPAPSDDATALMTDPKLITWSPVSRNDVAWNFEKFLVGPDGVPLRRYSRRFQTIDIEPDIEALLSQGPSSA" + }, + { + "pair_id": "fold1_WT_idx007968", + "pdbpath": "seq_dadd2a04fcd7f056", + "sequence": "MDTNQKLSIAVFALGUFWGPDAQFGSIKGVVSTRVGYAGGTTNNPSYYNLGDHSESIEIQYDANVITYGELLNIFWNLHNPVYETTNRQYMSRIFYLDDGQKSEALEMKRQIEAANGEKIYTEIVPLENFYLAEGYHQKYYLQNTTKLYQTLKAIYGGFGNLVRSTLAARMNGYIAGNLSIASLKEEMDLVELPEDQYEKVLSIVEEIK" + }, + { + "pair_id": "fold1_WT_idx010247", + "pdbpath": "seq_78a75b6488306cbe", + "sequence": "MFDKYRKTLVAGTVAITLGLSASGVMAAGFKPAPPAGQLGAVIVDPYGNAPLTALVDLDSHVISDVKVTVHGKGEKGVEISYPVGQESLKTYDGVPIFGLYQKFANKVTVEWKENGKVMKDDYVVHTSAIVNNYMDNRSISDLQQTKVIKVAPGFEDRLYLVNTHTFTAQGXDLHWHGEKDKNAGILDAGPATGALPFDIAPFTFIVDTEGEYRWWLDQDTFYDGRDRDINKRGYLMGIRETPRGTFTAVQGQHWYEFDMMGQVLEDHKLPRGFADATHESIETPNGTVLLRVGKSNYRRDDGVHVTTIRDHILEVDKSGRVVDVWDLTKILDPKRDALLGALDAGAVCVNVDLAHAGQQAKLEPDTPFGDALGVGPGRNWAHVNSIAYDAKDDSIILSSRHQGVVKIGRDKQVKWILAPSKGWEKPLASKLLKPVDANGKPITCNENGLCENSDFDFTYTQHTAWISSKGTLTIFDNGDGRHLEQPALPTMKYSRFVEYKIDEKKGTVQQVWEYGKERGYDFYSPITSIIEYQADRNTMFGFGGSIHLFDVGQPTVGKLNEIDYKTKEVKVEIDVLSDKPNQTHYRALLVRPQQMFK" + }, + { + "pair_id": "fold1_WT_idx011299", + "pdbpath": "seq_2d53d8d9f67d076f", + "sequence": "MEITNPILTGFNPDPSLCRQGEDYYIATSTFEWFPGVRIYHSRDLKNWTLVSTPLDRVSMLDMKGNPDSGGIWAPCLSYADGKFWLLYTDVKIVDSPWKNGRNFLVTAPSIEGPWSEPIPMGNGGFDPSLFHDDDGRKYYLYRPWGPRHHSNPHNTIVMQEFDPQTGTLSPERKTLFTGTPLCYTEGAHLYRHAGWYYLMVAEXGTSYEHAVVVLRAKTIDGPYELHPDVTMMTSWHLPENPLQKSGHGSLLQTHTGEWYMAYLTSRPLRLPGVPLLASGGRGYCPLGRETGIARIEWRDGWPYVEGGKHAQLTVKGPQVAEQPAAVQGSWRDDFDGSTLDPELQTLRIPFDDTLGSLTARPGYLRLYGNDSLNSTFTQSTVARRWQHFIFRAETRMQFSPVHFQQSAGLTCYYNSKNWSYCFVDYEEGQGRTIKVIQLDHNVPSWPLHEQPIPVPEQAESVWLRVDVDRLVYRYSYSFDGETWHAVPVTYEAWKLSDDYIGGRGFFTGAFVGLHCEDISGDGCHADFDYFTYEPA" + } + ] +} diff --git a/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold1_test/predictions/catpred_skipped_rows.csv b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold1_test/predictions/catpred_skipped_rows.csv new file mode 100644 index 00000000..522141f6 --- /dev/null +++ b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold1_test/predictions/catpred_skipped_rows.csv @@ -0,0 +1,6 @@ +pair_id,split,SMILES,sequence,pdbpath,substrate_name +fold1_WT_idx001811,test,N[C@@H](Cc1ccccc1)C(=O)O,DDRRSPLEECFQQNDYEEFLEIAKNGLKKTXNPKHVXV,seq_0c519c55a6579e94,nad+ +fold1_MD_idx003533,test,OO,MSAARLAAAAAAAQSVYAFSARPLAGGEPVSLGSLRGKVLLIENVASLUGTTVRDYTQMNELQRRLGPRGLVVLGFPSNQFGHQENAKNEEILNSLKYVRPGGGFEPNFMLFEKSEVNGAGAHPLFAFLREALPAPSDDATALMTDPKLITWSPVSRNDVAWNFEKFLVGPDGVPLRRYSRRFQTIDIEPDIEALLSQGPSSA,seq_121b03402075a1e7,acetophenone +fold1_WT_idx007968,test,O[C@@H](CS)[C@@H](O)CS,MDTNQKLSIAVFALGUFWGPDAQFGSIKGVVSTRVGYAGGTTNNPSYYNLGDHSESIEIQYDANVITYGELLNIFWNLHNPVYETTNRQYMSRIFYLDDGQKSEALEMKRQIEAANGEKIYTEIVPLENFYLAEGYHQKYYLQNTTKLYQTLKAIYGGFGNLVRSTLAARMNGYIAGNLSIASLKEEMDLVELPEDQYEKVLSIVEEIK,seq_dadd2a04fcd7f056,5-pp-insp5 +fold1_WT_idx010247,test,Oc1ccccc1,MFDKYRKTLVAGTVAITLGLSASGVMAAGFKPAPPAGQLGAVIVDPYGNAPLTALVDLDSHVISDVKVTVHGKGEKGVEISYPVGQESLKTYDGVPIFGLYQKFANKVTVEWKENGKVMKDDYVVHTSAIVNNYMDNRSISDLQQTKVIKVAPGFEDRLYLVNTHTFTAQGXDLHWHGEKDKNAGILDAGPATGALPFDIAPFTFIVDTEGEYRWWLDQDTFYDGRDRDINKRGYLMGIRETPRGTFTAVQGQHWYEFDMMGQVLEDHKLPRGFADATHESIETPNGTVLLRVGKSNYRRDDGVHVTTIRDHILEVDKSGRVVDVWDLTKILDPKRDALLGALDAGAVCVNVDLAHAGQQAKLEPDTPFGDALGVGPGRNWAHVNSIAYDAKDDSIILSSRHQGVVKIGRDKQVKWILAPSKGWEKPLASKLLKPVDANGKPITCNENGLCENSDFDFTYTQHTAWISSKGTLTIFDNGDGRHLEQPALPTMKYSRFVEYKIDEKKGTVQQVWEYGKERGYDFYSPITSIIEYQADRNTMFGFGGSIHLFDVGQPTVGKLNEIDYKTKEVKVEIDVLSDKPNQTHYRALLVRPQQMFK,seq_78a75b6488306cbe,1-deoxy-d-xylulose 5-phosphate +fold1_WT_idx011299,test,OC1OC[C@@H](O[C@@H]2OC[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,MEITNPILTGFNPDPSLCRQGEDYYIATSTFEWFPGVRIYHSRDLKNWTLVSTPLDRVSMLDMKGNPDSGGIWAPCLSYADGKFWLLYTDVKIVDSPWKNGRNFLVTAPSIEGPWSEPIPMGNGGFDPSLFHDDDGRKYYLYRPWGPRHHSNPHNTIVMQEFDPQTGTLSPERKTLFTGTPLCYTEGAHLYRHAGWYYLMVAEXGTSYEHAVVVLRAKTIDGPYELHPDVTMMTSWHLPENPLQKSGHGSLLQTHTGEWYMAYLTSRPLRLPGVPLLASGGRGYCPLGRETGIARIEWRDGWPYVEGGKHAQLTVKGPQVAEQPAAVQGSWRDDFDGSTLDPELQTLRIPFDDTLGSLTARPGYLRLYGNDSLNSTFTQSTVARRWQHFIFRAETRMQFSPVHFQQSAGLTCYYNSKNWSYCFVDYEEGQGRTIKVIQLDHNVPSWPLHEQPIPVPEQAESVWLRVDVDRLVYRYSYSFDGETWHAVPVTYEAWKLSDDYIGGRGFFTGAFVGLHCEDISGDGCHADFDYFTYEPA,seq_2d53d8d9f67d076f,l-ascorbate diff --git a/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold1_test/predictions/catpred_standardized.csv b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold1_test/predictions/catpred_standardized.csv new file mode 100644 index 00000000..5b9db77e --- /dev/null +++ b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold1_test/predictions/catpred_standardized.csv @@ -0,0 +1,421 @@ +pair_id,parameter,model_name,sequence,smiles,substrate_name,pdbpath,pred_value,pred_log10,pred_unit,sd_total,sd_aleatoric,sd_epistemic +fold1_WT_idx000016,kcat,CatPred,MANQVIRCKAAVAWEAGKPLSIEEIEVAPPQAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKPILHFMGTSTFSEYTVVADISVAKIDPSAPLDKVCLLGCGISTGYGAAVNTAKVEPGSTCAVFGLGGVGLAVIMGCKVAGASRIIGIDINKDKFAKAKEFGATECINPQDFSKSIQEVLIEMTDGGVDFSFECIGNVKVMRSALEAAHKGWGVSVVVGVAASGEEISTRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTGNLSFDQINKAFDLMHSGNSIRTVLKM,CC=CCO,nad+,seq_5675a8c7dd47c1be,832.1503206473596,2.9202017848614816,s^(-1),0.8927611029327622,0.6588694759554022,0.6024229415983224 +fold1_WT_idx000017,kcat,CatPred,MANQVIRCKAAVAWEAGKPLSIEEIEVAPPQAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKPILHFMGTSTFSEYTVVADISVAKIDPSAPLDKVCLLGCGISTGYGAAVNTAKVEPGSTCAVFGLGGVGLAVIMGCKVAGASRIIGIDINKDKFAKAKEFGATECINPQDFSKSIQEVLIEMTDGGVDFSFECIGNVKVMRSALEAAHKGWGVSVVVGVAASGEEISTRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTGNLSFDQINKAFDLMHSGNSIRTVLKM,OC1CCCCC1,nad+,seq_5675a8c7dd47c1be,56.49012619353133,1.751972544909687,s^(-1),1.3150236000958304,0.9539556834122668,0.90512740699552 +fold1_WT_idx000023,kcat,CatPred,STAGKVIKCKAAVLWEANKPFSLEEVEVAPPKAHEVRIKIVATGICRSDDHVVTGALAMPFPVILGHEAAGVVESVGEKVTLLKPGDAVIPLFVPQCGECRSCLSTKGNLCIKNDLSSSPTGLMADGTTRFTCKGKAIHHFIGTSTFTEYTVVHETAAAKIDSAAPLEKVCLIGCGFSTGYGAVLQTAKVEPGSTCAVFGLGGVGLSVVMGCKAAGASRIIAIDINKDKFAKAKELGATECVNPKDFKKPIHEVLTEMTGKGVDYSFEVIGRIETMTEALASCHYNYGVSVIVGVPPAAQKISFDPMLIFSGRTWKGSVFGGWKSKDAVPKLVADYMKKKFVLDPLITHTLPFTKINEGFDLLRTGKSIRTVLVL,Cc1cn[nH]c1,nad+,seq_14a74d1e435a49be,1279.2826691017883,3.106966516384412,s^(-1),1.2402358164820455,1.1282561164278595,0.5149980740041751 +fold1_WT_idx000025,kcat,CatPred,STAGKVIKCKAAVLWEANKPFSLEEVEVAPPKAHEVRIKIVATGICRSDDHVVTGALAMPFPVILGHEAAGVVESVGEKVTLLKPGDAVIPLFVPQCGECRSCLSTKGNLCIKNDLSSSPTGLMADGTTRFTCKGKAIHHFIGTSTFTEYTVVHETAAAKIDSAAPLEKVCLIGCGFSTGYGAVLQTAKVEPGSTCAVFGLGGVGLSVVMGCKAAGASRIIAIDINKDKFAKAKELGATECVNPKDFKKPIHEVLTEMTGKGVDYSFEVIGRIETMTEALASCHYNYGVSVIVGVPPAAQKISFDPMLIFSGRTWKGSVFGGWKSKDAVPKLVADYMKKKFVLDPLITHTLPFTKINEGFDLLRTGKSIRTVLVL,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,nad+,seq_14a74d1e435a49be,879.2521028464654,2.9441134156623088,s^(-1),1.17405027098915,1.066375910681674,0.4911582799134382 +fold1_MD_idx000026,kcat,CatPred,MHVNGKVALVTGAAQGIGRAFAEALLLKGAKVALVDWNLEAGVQCKAALDEQFEPQKTLFIQCDVADQQQLRDTFRKVVDHFGRLDILVNNAGVNNEKNWEKTLQINLVSVISGTYLGLDYMSKQNGGEGGIIINMSSLAGLMPVAQQPVYCASKHGIVGFTRSAALAANLMNSGVRLNAICPGFKNTAILESIEKEENMGQYIEYKDHIKDMIKYYGILDPPLIANGLITLIEDDALNGAIMKITTSKGIHFQDYDTTPFQAKTQ,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O,nad+,seq_76ecaf576e7425c4,32.12632139598964,1.5068609997847813,s^(-1),0.3551608536332343,0.2320437098283157,0.2688772000051326 +fold1_WT_idx000028,kcat,CatPred,STAGKVIKCKAAVLWETNKPFSIEEIEVAPPKAHEVRIKMVATGICRTDDHAATGNFVTPLPIVLGHEGAGIVESVGEGVTSVKPGDKVIPLFSPQCGKCRVCKHPESNLCIKNDLAAPRGTLLDGTCRFTCKGKSIHNFLSTSTYSQYTVVDEMAVAKIDEASPLEKVCLIGCGFTTGYGSAVQFAKVTPGSSCAVFGLGGVGLSVIIGCKTAGAARIIGVDTNKDKFAKAKELGATECINPLDYNKPIAEVLQEMTDGGVDFSFEVVGQLDTMMSALDSCHAACGVSVIIGVPPNAQNLSVNPMLLLGGRTWKGAIFGGYKSKDAVPKLVADFMAKKFPLEPLITHVLPFEKINEGFDLLRSGKSIRTVLTF,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,nad+,seq_896147e1374eef5a,199.87722337953207,2.300763307754123,s^(-1),1.3405116714822756,1.2291350982230635,0.5349751879259298 +fold1_WT_idx000036,kcat,CatPred,MSTAGKVIKCKAAVLWELHKPFTIEDIEVAPPKAHEVRIKMVATGVCRSDDHVVSGTLVTPLPAVLGHEGAGIVESVGEGVTCVKPGDKVIPLFSPQCGECRICKHPESNFCSRSDLLMPRGTLREGTSRFSCKGKQIHNFISTSTFSQYTVVDDIAVAKIDGASPLDKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVIIGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYSKPIQEVLQEMTDGGVDFSFEVIGRLDTMTSALLSCHAACGVSVVVGVPPNAQNLSMNPMLLLLGRTWKGAIFGGFKSKDSVPKLVADFMAKKFPLDPLITHVLPFEKINEAFDLLRSGKSIRTVLTF,CCCCCCO,nadh,seq_ec28de4ed34ea279,601.8080131369642,2.7794579661192453,s^(-1),0.9062391389477962,0.6974300447295878,0.5786715041103443 +fold1_WT_idx000037,kcat,CatPred,MSTAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICHTDDHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQNLSINPMLLLTGRTWKGAVYGGFKSKEGIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTVLTF,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,acetaldehyde,seq_058451849e1e842e,35.33883462325181,1.5482522235794565,s^(-1),1.3419474895581585,1.2457797431975866,0.4988545841926275 +fold1_MD_idx000042,kcat,CatPred,MSSGIHVALVTGGNKGIGLAIVRDLCRLFSGDVVLTARDVTRGQAAVQQLQAEGLSPRFHQLDIDDLQSIRALRDFLRKEYGGLDVLVNNAGIAFKVADPTPFHIQAEVTMKTNFFGTRDVATELLPLIKPQGRVVNVSSIMSVRALKSCSPELQQKFRSETITEEELVGLMNKFVEDTKKGVHQKEGWPSSAYGVTKIGVTVLSRIHARKLSEQRKGDKILLNACCPGWVRTDMAGPKATKSPEEGAETPVYLALLPPDAEGPHGQFVSEKRVEQW,Cc1cc(O)c2ccccc2c1O,1-octanol,seq_6412200de50a51c8,0.4790108832288142,-0.3196546192106455,s^(-1),1.348560313987614,1.26545128173167,0.4660986741303234 +fold1_WT_idx000042,kcat,CatPred,MSTAGKVIKCKAAVLWELHKPFTIEDIEVAPPKAHEVRIKMVATGVCRSDDHVVSGTLVTPLPAVLGHEGAGIVESVGEGVTCVKPGDKVIPLFSPQCGECRICKHPESNFCSRSDLLMPRGTLREGTSRFSCKGKQIHNFISTSTFSQYTVVDDIAVAKIDGASPLDKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVIIGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYSKPIQEVLQEMTDGGVDFSFEVIGRLDTMTSALLSCHAACGVSVVVGVPPNAQNLSMNPMLLLLGRTWKGAIFGGFKSKDSVPKLVADFMAKKFPLDPLITHVLPFEKINEAFDLLRSGKSIRTVLTF,CC1=C(/C=C/C(C)=C\C=C\C(C)=C\CO)C(C)(C)CCC1,1-octanol,seq_ec28de4ed34ea279,35.70776060443889,1.5527626144708249,s^(-1),1.4412629251000022,1.287169680441008,0.6484080759993721 +fold1_MD_idx000056,kcat,CatPred,MDPKSQRVKFNDGHFIPVLGFGTYAPEEVPKSEALEATKFAIEVGFRHVDSAHLYQNEEQVGQAIRSKIADGTVKREDIFYTSKLWCNSLQPELVRPALEKSLQNLQLDYVDLYIIHSPVSLKPGNKFVPKDESGKLIFDSVDLCHTWEALEKCKDAGLTKSIGVSNFNCKQLEKILNKPGLKYKPVCNQVECHPYLNQSKLLEFCKSHDIVLVAYAALGAQLLSEWVNSNNPVLLEDPVLCAIAKKHKQTPALVALRYQVQRGVVVLAKSFNKKRIKENMQVFDFELTPEDMKAIDGLNRNTRYYDFQQGIGHPEYPFSEEY,O=C1C(=O)c2ccccc2-c2ccccc21,1-pentanol,seq_3c069eb50132ece1,392.5390829798957,2.593882903571708,s^(-1),1.2089143727627447,0.7265232750141396,0.9662493940671164 +fold1_WT_idx000060,kcat,CatPred,MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPWQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNNSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,2-buten-1-ol,seq_c710a069269a44b2,2.105843428091855,0.3234260777499698,s^(-1),0.619361343764005,0.5044598671450448,0.35934484355443 +fold1_WT_idx000063,kcat,CatPred,MSTAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICHTDDHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQNLSINPMLLLTGRTWKGAVYGGFKSKEGIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTVLTF,CCCCCCCCO,1-butanol,seq_058451849e1e842e,61.1634904122885,1.7864922612978809,s^(-1),0.860573943934252,0.7337418646392997,0.4496780949236871 +fold1_MD_idx000064,kcat,CatPred,MAKYYNEPCHTFNEYLLIPGLSTVDCIPSNVNLSTPLVKFQKGQQSEINLKIPLVSAIMQSVSGEKMAIALAREGGISFIFGSQSIESQAAMVHAVKNFKAGFVVSDSNVKPDQTFADVLAISQRTTHNTVAVTDDGTPHGVLLGLVTQRDYPIDLTQTETKVSDMMTPFSKLVTAHQDTKLSEANKIIWEKKLNALPIIDDDQHLRYIVFRKDYDRSQVCHNELVDSQKRYLVGAGINTRDFRERVPALVEAGADVLCIDSSDGFSEWQKITIGWIREKYGDKVKVGAGNIVDGEGFRYLADAGADFIKIGIGGGSICITREQKGIGRGQATAVIDVVAERNKYFEETGIYIPVCSDGGIVYDYHMTLALAMGADFIMLGRYFARFEESPTRKVTINGSVMKEYWGEGSSRARNWQRFDLGGKQKLSFEEGVDSYVPYAGKLKDNVEASLNKVKSTMCNCGALTIPQLQSKAKITLVSSVSIVEGGAHDVIVKDRINDYHPK,O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,12-hydroxydodecanoic acid,seq_fc500fa7bab7b53f,1.6531157711883238,0.218303269196158,s^(-1),0.1326092215973482,0.1172862304885155,0.0618800920365298 +fold1_MD_idx000074,kcat,CatPred,MLRIAKEALTFDDVLLVPAHSTVLPNTADLSTQLTKTIRLNIPMLSAAMATVTEARLAIALAQEGGIGFIHKNMSIERQAEEVRRVKKHESGVVTDPQTVLPTTTLREVKELTERNGFAGYPVVTEENELVGIITGRDVRFVTDLNQPVSVYMTPKERLVTVREGEAREVVLAKMHEKRVEKALVVDDEFHLIGMITVKDFQKAERKPNACKDEQGRLRVGAAVGAGAGNEERVDALVAAGVDVLLIDSSHGHSEGVLQRIRETRAKYPDLQIIGGNVATAAGARALAEAGCSAVKVGIGPGSICTTRIVTGVGVPQITAVADAVEALEGTGIPVIADGGIRFSGDIAKAIAAGASAVMVGSMLAGTEESPGEIELYQGRSYKSYRGMGSLGAMSKGSSDRYFQSDNAADKLVPEGIEGRVAYKGRLKEIIHQQMGGLRSCMGLTGCGTIDELRTKAEFVRISGAGIQESHVHDVTITKESPNYRLGS,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,nadh,seq_ceed38078412d9c6,2.739661378464999,0.4376968874364054,s^(-1),0.37773445803286,0.2728223466217737,0.2612494745816099 +fold1_WT_idx000076,kcat,CatPred,MSTAGKVIKCKAAVLWEEKKPFSIEEVEVAPPKAHEVRIKMVATGICRSDDHVVSGTLVTPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFTPQCGKCRVCKHPEGNFCLKNDLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVTALSCCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGAIFGGFKSKDSVPKLVADFMAKKFALDPLITHVLPFEKINEGFDLLRSGESIRTILTF,CCO,ethanol,seq_a6cdecc7fae77393,1807.132828432225,3.256990075380551,s^(-1),1.1158305660030232,0.9736481344659352,0.5450570266289863 +fold1_MD_idx000077,kcat,CatPred,MLRIAKEALTFDDVLLVPAHSTVLPNTADLSTQLTKTIRLNIPMLSAAMDTVTEARLAIALAQEGGIGFIHKNMSIERQAEEVRRVKKHESGVVTDPQTVLPTTTLREVKELTERNGFAGYPVVTEENELVGIITGRDVRFVTDLNQPVSVYMTPKERLVTVREGEAREVVLAKMHEKRVEKALVVDDEFHLIGMITVKDFQKAERKPNACKDEQGRLRVGAAVGAGAGNEERVDALVAAGVDVLLIDSSHGHSEGVLQRIRETRAKYPDLQIIGGNVATAAGARALAEAGCSAVKVGIGPGSICTTRIVTGVGVPQITAVADAVEALEGTGIPVIADGGIRFSGDIAKAIAAGASAVMVGSMLAGTEASPGEIELYQGRSYKSYRGMGSLGAMSKGSSDRYFQSDNAADKLVPEGIEGRVAYKGRLKEIIHQQMGGLRSCMGLTGCGTIDELRTKAEFVRISGAGIQESHVHDVTITKESPNYRLGS,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,ethanol,seq_a0f9e0ff11d11a5d,2.8860810108624366,0.4603085173592589,s^(-1),0.3589358904799595,0.2648605516355554,0.2422475214774153 +fold1_MD_idx000081,kcat,CatPred,MLRIAKEALTFDDVLLVPAHSTVLPNTADLSTQLTKTIRLNIPMLSAAMDTVTEARLAIALAQEGGIGFIHKNMSIERQAEEVRRVKKHESGVVTDPQTVLPTTTLREVKELTERNGFAGYPVVTEENELVGIITGRDVRFVTDLNQPVSVYMTPKERLVTVREGEAREVVLAKMHEKRVEKALVVDDEFHLIGMITVKAFQKAERKPNACKDEQGRLRVGAAVGAGAGNEERVDALVAAGVDVLLIDSSHGHSEGVLQRIRETRAKYPDLQIIGGNVATAAGARALAEAGCSAVKVGIGPGSICTTRIVTGVGVPQITAVADAVEALEGTGIPVIADGGIRFSGDIAKAIAAGASAVMVGSMLAGTEESPGEIELYQGRSYKSYRGMGSLGAMSKGSSDRYFQSDNAADKLVPEGIEGRVAYKGRLKEIIHQQMGGLRSCMGLTGCGTIDELRTKAEFVRISGAGIQESHVHDVTITKESPNYRLGS,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,ethanol,seq_824c59abce7cd0ad,2.82921348801575,0.4516657198744448,s^(-1),0.3639400703577082,0.2718973858672321,0.2419177264495908 +fold1_WT_idx000081,kcat,CatPred,MSTAGKVIKCKAAVLWEEKKPFSIEEVEVAPPKAHEVRIKMVATGICRSDDHVVSGTLVTPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFTPQCGKCRVCKHPEGNFCLKNDLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVTALSCCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGAIFGGFKSKDSVPKLVADFMAKKFALDPLITHVLPFEKINEGFDLLRSGESIRTILTF,CCCCCCO,ethanol,seq_a6cdecc7fae77393,476.2914034545231,2.677872743035932,s^(-1),0.943372479558888,0.7276272388912642,0.6004250464567242 +fold1_WT_idx000090,kcat,CatPred,MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAVGICGTDDHVVSGTMVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLAIPQCGKCRICKNPESNYCLKNDVSNPQGTLQDGTSRFTCRRKPIHHFLGISTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAIMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSMNPMLLLTGRTWKGAILGGFKSKECVPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTILMF,OC1CCCCC1,nad+,seq_7d59d34e1e507c90,1.4506738352894877,0.1615697780772912,s^(-1),1.2220826105056792,0.963255015929465,0.7520809006929386 +fold1_MD_idx000099,kcat,CatPred,MDLSAASHRIPLSDGNSIPIIGLGTYSEPKSTPKGACATSVKVAIDTGYRHIDGAYIYQNEHEVGEAIREKIAEGKVRREDIFYCGKLWATNHVPEMVRPTLERTLRVLQLDYVDLYIIHVPMAFKPGDEIYPRDENGKWLYHKSNLCATWEAMEACKDAGLVKSLGVSNFNRRQLELILNKPGLKHKPVSNQVECHPYFTQPKLLKFCQQHDIVITAYSPLGTSRNPIWVNVSSPPLLKDALLNSLGKRYNKTAAQIVLRFNIQRGVVVIPKSFNLERIKENFQIFDFSLTEEEMKDIEALNKNVRFVELLMWRDHPEYPFHDEY,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,(r)-2-butanol,seq_239be2999c1039e6,0.0951650674124022,-1.021522440419457,s^(-1),0.535258425650565,0.4375370863167246,0.3083226886354497 +fold1_WT_idx000102,kcat,CatPred,MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAAGICRSDEHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRICKNPESNYCLKNDLGNPRGTLQDGTRRFTCSGKPIHHFVGVSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSINPMLLLTGRTWKGAIFGGFKSKESVPKLVADFMAKKFSLDALITNILPFEKINEGFDLLRSGKSIRTVLTF,C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12,1-hexanol,seq_703fd8a9f0cc228b,10.8500390933214,1.0354313029756246,s^(-1),2.121790465162974,1.9998474860305384,0.7089462678326537 +fold1_MD_idx000107,kcat,CatPred,MDSISLRVALNDGNFIPVLGFGTTVPEKVAKDEVIKATKIAIDNGFRHFDSAYLYEVEEEVGQAIRSKIEDGTVKREDIFYTSKLWSTFHRPELVRTCLEKTLKSTQLDYVDLYIIHFPMALQPGDIFFPRDEHGKLLFETVDICDTWEAMEKCKDAGLAKSIGVSNFNCRQLERILNKPGLKYKPVCNQVECHLYLNQSKMLDYCKSKDIILVSYCTLGSSRDKTWVDQKSPVLLDDPVLCAIAKKYKQTPALVALRYQLQRGVVPLIRSFNAKRIKELTQVFEFQLASEDMKALDGLNRNFRYNNAKAFDDHPNHPFTDE,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,nad+,seq_a08b37f426678534,1.2772537793488477,0.1062771964182442,s^(-1),0.822204871785552,0.7269929056090443,0.3840601077722278 +fold1_WT_idx000111,kcat,CatPred,MDLTNKNVIFVAALGGIGLDTSRELVKRNLKNFVILDRVENPTALAELKAINPKVNITFHTYDVTVPVAESKKLLKKIFDQLKTVDILINGAGILDDHQIERTIAINFTGLVNTTTAILDFWDKRKGGPGGIIANICSVTGFNAIHQVPVYSASKAAVVSFTNSLAKLAPITGVTAYSINPGITRTPLVHTFNSWLDVEPRVAELLLSHPTQTSEQCGQNFVKAIEANKNGAIWKLDLGTLEAIEWTKHWDSHI,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,nad+,seq_1ea15d270fb7d9a7,4.200987651539188,0.6233514049666347,s^(-1),0.2858351352082028,0.2672151541647474,0.1014780069975848 +fold1_MD_idx000119,kcat,CatPred,MDSISLRVALNDGNFIPVLGFGTTVPEKVAKDEVIKATKIAIDNGFRHFDSAYLYEVEEEVGQAIRSKIEDGTVKREDIFYTSKLWSTFHRPELVRTCLEKTLKSTQLDYVDLYIIHFPMALQPGDIFFPRDEHGKLLFETVDICDTWEAMEKCKDAGLAKSIGVSNFNCRQLERILNKPGLKYKPVCNQVECHLYLNQSKMLDYCKSKDIILVSYATLGSSRDKTWVDQKSPVLLDDPVLCAIAKKYKQTPALVALRYQLQRGVVPLIRSFNAKRIKELTQVFEFQLASEDMKALDGLNRNFRYNNAKYFDDHPNHPFTDE,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,nad+,seq_d25c4854cd21247c,1.1852256170893365,0.0738010296121904,s^(-1),0.7459552559921591,0.6212911746078035,0.4128516928592923 +fold1_MD_idx000120,kcat,CatPred,MDSISLRVALNDGNFIPVLGFGTTVPEKVAKDEVIKATKIAIDNGFRHFDSAYLYEVEEEVGQAIRSKIEDGTVKREDIFYTSKLWSTFHRPELVRTCLEKTLKSTQLDYVDLYIIHFPMALQPGDIFFPRDEHGKLLFETVDICDTWEAMEKCKDAGLAKSIGVSNFNCRQLERILNKPGLKYKPVCNQVECHLYLNQSKMLDYCKSKDIILVSYCTLGSSRDKTWVDQKSPVLLDDPVLAAIAKKYKQTPALVALRYQLQRGVVPLIRSFNAKRIKELTQVFEFQLASEDMKALDGLNRNFRYNNAKYFDDHPNHPFTDE,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,nad+,seq_8c81e058b5ffafdd,1.4910133983282214,0.1734815460645768,s^(-1),0.8176115271042607,0.721535232698513,0.384545858420636 +fold1_MD_idx000127,kcat,CatPred,MAGRWNLEGCTALVTGGSRGIGYGIVEELASLGASVYTCSRNQKELNDCLTQWRSKGFKVEASVCDLSSRSERQELMNTVANHFHGKLNILVNNAGIVIHKEAKDYTVEDYSLIMSINFEAAYHLSVLAHPFLKASERGNVVFISSVSGALAVPYEAVYGATKGAMDQLTRCLAFEWAKDNIRVNGVGPGVIATSLVEMTIQDPEQKENLNKLIDRCALRRMGEPKELAAMVAFLCFPAASYVTGQIIYVDGGLMANCGF,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,nad+,seq_fe6dbf098df2bafa,21.472669596026783,1.33188604158341,s^(-1),0.5837539436619172,0.5222311089167495,0.2608511752329727 +fold1_MD_idx000131,kcat,CatPred,MAGRWNLEGCTALVTGGSRGIGYGIVEELASLGASVYTCSRNQKELNDCLTQWRSKGFKVEASVCDLSSRSERQELMNTVANHFHGKLNILVNNAGIVIYKEAKDYTVEDYSLIMSINFEAAYHLSVLAHPFLKASERGNVVFISSVAGALAVPYVAVYGATKGAMDQLTRCLAFEWAKDNIRVNGVGPGVIATSLVEMTIQDPEQKENLNKLIDRCALRRMGEPKELAAMVAFLCFPAASYVTGQIIYVDGGLMANCGF,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,nad+,seq_f90e4c1d17089b81,16.53421081093251,1.2183834705749907,s^(-1),0.6255202791224074,0.5377482074412295,0.3195347946423344 +fold1_MD_idx000142,kcat,CatPred,AASSTNARLTNPPRLLSKPRLSPTSVANLRFPAADFSTRFFADSSSPRLRSVPFPVVFSDQRRRRSMEPSNVYVASNSTEMEIGSHDIVKNPSLICAPVMADSIDKMVIETSKAHELGADLVEIRLDWLKDFNPLEDLKTIIKKSPLPTLFTYRPKWEGGQYEGDENERRDVLRLAMELGADYIDVELQVASEFIKSIDGKKPGKFKVIVSSHNYQNTPSVEDLDGLVARIQQTGADIVKIATTAVDIADVARMFHITSKAQVPTIGLVMGERGLMSRILCSKFGGYLTFGTLDSSKVSAPGQPTIKDLLDLYNFRRIGPDTKVYGIIGKPVSHSKSPIVHNQAFKSVDFNGVYVHLLVDNLVSFLQAYSSSDFAGFSCTIPHKEAALQCCDEVDPLAKSIGAVNTILRRKSDGKLLGYNTDCIGSISAIEDGLRSSGDPSSVPSSSSPLASKTVVVIGAGGAGKALAYGAKEKGAKVVIANRTYERALELAEAIGGKALSLTDLDNYHPEDGMVLANTTSMGMQPNVEETPISKDALKHYALVFDAVATPRITRLLREAEESGAITVSGSEMFVRQAYEQFEIFTGLPAPKELYWQIMSKY,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,nad+,seq_ad00cfb11102b722,195.3917344260433,2.290906187995422,s^(-1),0.5404206694847316,0.3336369545398951,0.4251363105777598 +fold1_WT_idx000145,kcat,CatPred,MANEVIKCKAAVAWEAGKPLSIEEIEVAPPKAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKTILHYMGTSTFSEYTVVADISVAKIDPLAPLDKVCLLGCGISTGYGAAVNTAKLEPGSVCAVFGLGGVGLAVIMGCKVAGASRIIGVDINKDKFARAKEFGATECINPQDFSKPIQEVLIEMTDGGVDYSFECIGNVKVMRAALEACHKGWGVSVVVGVAASGEEIATRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTHNLSFDEINKAFELMHSGKSIRTVVKI,CCCCCCO,nad+,seq_d564911abb9c94b6,360.0775172327884,2.556396005440817,s^(-1),0.7451382240277303,0.5200991794295196,0.533598928469633 +fold1_MD_idx000145,kcat,CatPred,MKQLTILGSTGSIGCSTLDVVRHNPEHFRVVALVAGKNVTRMVEQCLEFSPRYAVMDDEASAKLLKTMLQQQGSRTEVLSGQQAACDMAALEDVDQVMAAIVGAAGLLPTLAAIRAGKTILLANKESLVTCGRLFMDAVKQSKAQLLPVDSEHNAIFQSLPQPIQHNLGYADLEQNGVVSILLTGSGGPFRETPLRDLATMTPDQACRQPNWSMGRKISVDSATMMNKGLEYIEARWLFNASASQMEVLIHPQSVIHSMVRYQDGSVLAQLGEPDMRTPIAHTMAWPNRVNSGVKPLDFCKLSALTFAAPDYDRYPCLKLAMEAFEQGQAATTALNAANEITVAAFLAQQIRFTDIAALNLSVLEKMDMREPQCVDDVLSVDANAREVARKEVMRLAS,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,nad+,seq_122f11b6c69f8c75,20.936172316767337,1.3208972841404805,s^(-1),0.8566772503723851,0.6559448626278082,0.5510283554389701 +fold1_MD_idx000149,kcat,CatPred,MKIIAYAVRDDERPFFDTWMKENPDVEVKLVPELLTEDNVDLAKGFDGADVYQQKDYTAEVLNKLADEGVKNISLRNVGVDNLDVPTVKARGLNISNVPAYSPNAIAELSVTQLMQLLRQTPLFNKKLAKQDFRWAPDIAKELNTMTVGVIGTGRIGRAAIDIFKGFGAKVIGYDVYRNAELEKEGMYVDTLDELYAQADVITLHVPALKDNYHMLNADAFSKMKDGAYILNFAKGTLIDSEDLIKALDSGKVAGAALDTYEYETKIFNKDLEGQTIDDKVFMNLFNRDNVLITPHTAFYTETAVHNMVHVSMNSNKQFIETGKADTQVKFD,O=C([O-])C(=O)CO,nad+,seq_76d8a203902f6b73,65.0030773422915,1.812933917275784,s^(-1),0.4580800613093683,0.336420070034959,0.3109001110435117 +fold1_MD_idx000156,kcat,CatPred,MDVTAKYELIGLMAYPIRHSLSPEMQNKALEKAGLPFTYMAFEVDNDSFPGAIEGLKALKMRGTGVAMPNKQLACEYVDELTPAAKLVGAINTIVNDDGYLRGYNTDGTGHIRAIKESGFDIKGKTMVLLGAGGASTAIGAQGAIEGLKEIKLFNRRDEFFDKALAFAQRVNENTDCVVTVTDLADQQAFAEALASADILTNGTKVGMKPLENESLVNDISLLHPGLLVTECVYNPHMTKLLQQAQQAGCKTIDGYGMLLWQGAEQFTLWTGKDFPLEYVKQVMGFGA,O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1,nad+,seq_de223695bc42246f,2.0749139347180177,0.3170000873361928,s^(-1),0.7849354460919847,0.6250182779405222,0.4748429285267784 +fold1_MD_idx000159,kcat,CatPred,MDVTAKYELIGLMAYPIRHSLSPEMQNKALEKAGLPFTYMAFEVDNDSFPGAIEGLKALKMRGTGVSMPNKQLACEYVDELTPAAKLVGAINTIVNDDGYLRGYNTDGTGHIRAIKESGFDIKGKTMVLLGAGGASTAIGAQGAIEGLKEIKLFNRRDEFFDKALAFAQRVNENTDCVVTVTDLADQQAFAEALASADILTNGTKVGMKPLENESLVNDISLLHPGLLVTECVYNPHMTKLLQQAQQAGCKTIDGYGMLLWAGAEQFTLWTGKDFPLEYVKQVMGFGA,O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1,nad+,seq_dc2ba9c6964801cc,2.216744344599181,0.3457156091577517,s^(-1),0.7869540123619354,0.6267152604063131,0.4759460052846292 +fold1_WT_idx000160,kcat,CatPred,MLYANPNTESSPVGFRKKYDNFI,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,nad+,seq_0dc3eafd5449ed76,10485.293484233289,4.020580590910017,s^(-1),0.4943186490627321,0.1156435914117311,0.4806011720507983 +fold1_WT_idx000161,kcat,CatPred,MSIPETQKGVIFYESHGKLEYKDIPVPKPKANELLINVKYSGVCHTDLHAWHGDWPLPVKLPLVGGHEGAGVVVGMGENVKGWKIGDYAGIKWLNGSCMACEYCELGNESNCPHADLSGYTHDGSFQQYATADAVQAAHIPQGTDLAQVAPILCAGITVYKALKSANLMAGHWVAISGAAGGLGSLAVQYAKAMGYRVLGIDGGEGKEELFRSIGGEVFIDFTKEKDIVGAVLKATDGGAHGVINVSVSEAAIEASTRYVRANGTTVLVGMPAGAKCCSDVFNQVVKSISIVGSYVGNRADTREALDFFARGLVKSPIKVVGLSTLPEIYEKMEKGQIVGRYVVDTSK,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,nad+,seq_b9dd1320f0f007db,204.8401343157238,2.311415051933685,s^(-1),0.642292055430343,0.5472605637059716,0.336221593418919 +fold1_WT_idx000171,kcat,CatPred,MELFLAGRRVLVTGAGKGIGRGTVQALHATGARVVAVSRTQADLDSLVRECPGIEPVCVDLGDWEATERALGSVGPVDLLVNNAAVALLQPFLEVTKEAFDRSFEVNLRAVIQVSQIVARGLIARGVPGAIVNVSSQCSQRAVTNHSVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTSMGQATWSDPHKAKTMLNRIPLGKFAEVEHVVNAILFLLSDRSGMTTGSTLPVEGGFWAC,CCC(=O)C(C)=O,nad+,seq_09a3ef8dc8ddb065,2.052496834124653,0.3122824959141319,s^(-1),0.2577221151372905,0.1340120988626232,0.2201396056807436 +fold1_WT_idx000173,kcat,CatPred,MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAHVVAVSRTQADLDSLVSECPGVETVCVDLADWEATEQALSSVGPVDLLVNNAAVALLQPFLEVTKEAFDMSFNVNLRAVIQVSQIVARGMIARGAPGAIVNVSSQASQRALANHSVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTSMGRTNWSDPHKAKVMLDRIPLGKFAEVENVVDAILFLLSHRSNMTTGSTLPVDGGFLVT,CCCC(=O)C(C)=O,nad+,seq_effc248fbabec511,27.915437927983312,1.4458444453053736,s^(-1),0.2101701597016232,0.1233363802840275,0.1701753017551005 +fold1_MD_idx000179,kcat,CatPred,MLSRLRVVSTTCTLACRHLHIKEKGKPLMLNPRTNKGMAFTLQERQMLGLQGLLPPKIETQDIQALRFHRNLKKMTSPLEKYIYIMGIQERNEKLFYRILQDDIESLMPIVYTPTVGLACSQYGHIFRRPKGLFISISDRGHVRSIVDNWPENHVKAVVVTDGERILGLGDLGVYGMGIPVGKLCLYTACAGIRPDRCLPVCIDVGTDNIALLKDPFYMGLYQKRDRTQQYDDLIDEFMKAITDRYGRNTLIQFEDFGAHNAFRFLRKYREKYCTFNDDIQGTAAVALAGLLAAQKVISKPISEHKILFLGAGEAALGIANLIVMSMVENGLSEQEAQKKIWMFDKYGLLVKGRKAKIDSYQEPFTHSAPESIPDTFEDAVNILKPSTIIGVAGAGRLFTPDVIRAMASINERPVIFALSNPTAQAECTAEEAYTLTEGRCLFASGSPFGPVKLTDGRVFTPGQGNNVYIFPGVALAVILCNTRHISDSVFLEAAKALTSQLTDEELAQGRLYPPLANIQEVSINIAIKVTEYLYANKMAFRYPEPEDKAKYVKERTWRSEYDSLLPDVYEWPESASSPPVITE,O=C([O-])C[C@H](O)C(=O)[O-],nad+,seq_8222507c344135ee,24.280723906968397,1.3852616306781431,s^(-1),0.5503455568950135,0.3511900109124905,0.4237284604901674 +fold1_MD_idx000192,kcat,CatPred,MLSRLRVVSTTCTLACRHLHIKEKGKPLMLNPRTNKGMAFTLQERQMLGLQGLLPPKIETQDIQALRFHRNLKKMTSPLEKYIYIMGIQERNEKLFYRILQDDIESLMPIVYTPTVGLACSQYGHIFRRPKGLFISISDRGHVRSIVDNWPENHVKAVVVTDGERILGLGDLGVYGMGIPVGKLCLYTACAGIRPDRCLPVCIDVGTDNIALLKDPFYMGLYQKRDRTQQYDDLIDEFMKAITDRYGRNTLIQFEDFGNHNAFRFLRKYREKYCTFNDDIQGTAAVALAGLLAAQKVISKPISEHKILFLGAGEAALGIANLIVMSMVENGLSEQEAQKKIWMFDKYGLLVKGRKAKIDSYQEPFTHSAPESIPDTFEDAVNILKPSTIIGVAGAGRLFTPDVIRAMASINERPVIFALSNPTAQAECTAEEAYTLTEGRCLFASGSPFGPVKLTDGRVFTPGQGNNVYIFPGVALAVILCNTRHISDSVFLEAAKALTSQLTDEELAQGRLYPPLANIQEVSINIAIKVTEYLYANKMAFAYPEPEDKAKYVKERTWRSEYDSLLPDVYEWPESASSPPVITE,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,nad+,seq_e88d3d1161169a74,83.9423625474485,1.9239811882121527,s^(-1),0.3948715205700948,0.348064519884354,0.1864795102819956 +fold1_WT_idx000202,kcat,CatPred,MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT,O=C(CO)CO,nad+,seq_6365954640599005,8.491036499330606,0.9289607077308836,s^(-1),0.3451632391134906,0.2553105521862907,0.2322803986083372 +fold1_MD_idx000215,kcat,CatPred,MLSTRTAAVAASASPASPWKLGGRSEGGASCDGCRTYRNTLRRRAAPAKVRALPPRRVDAVAMVSNAETETEKEQEEAAAASEELPVMPWATSVASGYTLLRDPHHNKGLAFTEEERDGHYLRGLLPPAVLSQELQIKKFMNTLRQYQTPLQRYIAMMNLQETDERLFYKLLIDNVVELLPFVYTPTVGEACQKYGSIFGRPQGLYVSLKDKGKVLEVLRNWPHRNIQVICVTDGELILGLGDLGCQGMGIPVGKLALYTALGGVDPSVCLPITIDVGTNNEFLLNDEFYIGLRQKRATGEEYDELIEEFMSAVKQFYGEKVLIQFEDFANHNAFDLLEKYSKSHLVFNDDIQGTASVVLAGLLAALKMVGGTLAEQTYLFLGAGEAGTGIAELIALEISKQTNAPIEECRKKVWLVDSKGLIVDSRKGSLQPFKKPWAHEHEPLKTLYDAVQSIKPTVLIGTSGVGRTFTKEIIEAMSSFNERPIIFSLSNPTSHSECTAEQAYTWSQGRSIFASGSPFAPVEYEGKTFVPGQSNNAYIFPGLGLGLVISGAVRVHEDMLLAASKALADQATQDNFEKGSIFPPFTSIRKISAHIAAAVAGKAYELGLATRLPPPSDLVKYAENCMYTPVYRNYR,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,all-trans-retinal,seq_fad66fae62cadc49,76.97452485176161,1.8863470167711447,s^(-1),0.4588594600117137,0.4281680125231981,0.1649974457201563 +fold1_WT_idx000219,kcat,CatPred,MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT,O=C[C@@H](O)[C@H](O)CO,9-cis-retinal,seq_6365954640599005,27.22490547846567,1.434966380613229,s^(-1),0.2042296778085342,0.1814807452012108,0.0936723033718659 +fold1_WT_idx000229,kcat,CatPred,MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT,O=C(CO)[C@H](O)[C@H](O)CO,nadh,seq_6365954640599005,21.449896078120887,1.331425192427131,s^(-1),0.216414195337953,0.1934397372828973,0.0970369619459375 +fold1_MD_idx000231,kcat,CatPred,MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPDIAGQDKANPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTKDFESLMDGAKLLKCSEFGDAIIENM,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,nadh,seq_f3b15b11d66aaa0a,6.22499324486176,0.7941388844873155,s^(-1),0.906099504016406,0.8116976358230897,0.4026949952234119 +fold1_MD_idx000234,kcat,CatPred,MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPDIAGQDKANPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTGDFEGLMDGAKLLKCSEFGDAIIENM,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,ethanol,seq_ed43dc833fd00fd3,8.738054087734191,0.941414728623927,s^(-1),0.9255275924153904,0.8065326131028083,0.45398950243787 +fold1_MD_idx000235,kcat,CatPred,MAKIKVEGTVVELDGDEMTRVIWKDIKDRLILPYLDVNLDYYDLGIEHRDETDDQVTIDAAHAIQKHHVGVKCATITPDEARVKEFGLKKMWKSPNGTIRNILGGTIFREPIVMSNVPRLVPGWTKPIVVARHAFGDQYKATDFKVPGAGQLTVTFTPDDGSEPIQHVVYNYGEDGGVAQVQYNVNDSIRGFARACFNYGLMRHYPVYLSTKNTILKAYDGQFKDIFAEVFETEYKDRYAEAGLTYEHRLIDDMVASSLKWHGGYIWACKNYDGDVQSDSVAQGFGSLGLMTSVLMTPDGQTVEAEAAHGTVTDHYRRWQKGEKTSTNPIASIFAWTGGLKHRADLDGTPEVRHFAKTLEKVIVDTVEGGQMTKDLAMLIGPDEPWLDTDGFMNALDENLAKALAE,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,nad+,seq_4c181fed363fe0e5,12.444145373467272,1.094965075927977,s^(-1),0.3418739855563119,0.3196869959853494,0.1211529883990508 +fold1_WT_idx000237,kcat,CatPred,MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAQVVAVSRTREDLDSLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVATLQPFLEVTKEACDTSFNVNFRAVVQVSQIVARGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTPMGRANWSDPHKAKVMLDRIPLGKFAEVENVVDTILFLLSNRSSMTTGSALPVDGGFLAT,O=C(CO)[C@H](O)[C@@H](O)CO,ethanol,seq_58e775d6beada24f,18.437854380313265,1.2657103806543324,s^(-1),0.2346444181907884,0.2091110922672846,0.1064450754092305 +fold1_MD_idx000237,kcat,CatPred,MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHMGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM,O=C(O)CC(C(=O)O)C(O)C(=O)O,ethanol,seq_5401ee499b00d3a3,14.303467424996958,1.1554413312413438,s^(-1),0.9169877967513552,0.8776854688069049,0.2655839551556307 +fold1_MD_idx000240,kcat,CatPred,MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIFAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM,O=C(O)CC[C@@H](O)C(=O)O,ethanol,seq_53994fd00eeceaa0,20.05518932647237,1.302226766195707,s^(-1),0.7339057750891756,0.6623087394179257,0.3161721372921433 +fold1_WT_idx000242,kcat,CatPred,MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,ethanol,seq_6365954640599005,16.75433667067776,1.2241272381416262,s^(-1),0.1989406178277915,0.1873666600349895,0.0668663153541156 +fold1_WT_idx000244,kcat,CatPred,MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVALLQPFLEVTKEACDTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT,OC[C@@H](O)C(O)[C@@H](O)CO,ethanol,seq_2c0bb0df4a8502ca,12.939560681392363,1.11191953159652,s^(-1),0.2504400922286933,0.2230000762354736,0.1139789708432627 +fold1_MD_idx000246,kcat,CatPred,MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFCENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM,O=C(O)CCC(=O)C(=O)O,ethanol,seq_86436b762f48776d,13.790093968897132,1.1395672255692109,s^(-1),0.7871366031779209,0.7636269541975776,0.1909395372504247 +fold1_MD_idx000250,kcat,CatPred,MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGRQAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,ethanol,seq_7a7e9cf353d6da98,13.513217058625814,1.1307587527591,s^(-1),0.6373733844945348,0.5601128569833688,0.3041684051704686 +fold1_MD_idx000257,kcat,CatPred,MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIQNILGGTVFREAIICKNIPRLVSGWVKPIIIGRHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL,O=C(O)CCC(=O)C(=O)O,ethanol,seq_209d86de19e3d71e,40.068909446797846,1.6028075224256342,s^(-1),0.8989596045973829,0.8450767406118012,0.3065512570106631 +fold1_MD_idx000260,kcat,CatPred,MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGGHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL,O=C(O)CCC(=O)C(=O)O,ethanol,seq_b22697578753dec2,41.73797484520063,1.6205313729783255,s^(-1),0.8748142334346015,0.8222904765619622,0.2985604045671003 +fold1_WT_idx000266,kcat,CatPred,MWLYLAVFVGLYYLLHWYRERQVLSHLRDKYVFITGCDSGFGKLLARQLDARGLRVLAACLTEKGAEQLRGQTSDRLETVTLDVTKTESVAAAAQWVKECVRDKGLWGLVNNAGISLPTAPNELLTKQDFVTILDVNLLGVIDVTLSLLPLVRRARGRVVNVSSVMGRVSLFGGGYCISKYGVEAFSDSLRRELSYFGVKVAMIEPGYFKTAVTSKERFLKSFLEIWDRSSPEVKEAYGEKFVADYKKSAEQMEQKCTQDLSLVTNCMEHALIACHPRTRYSAGWDAKLLYLPMSYMPTFLVDAIMYWVSPSPAKAL,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,ethanol,seq_91b6708f1d46e28c,0.3390106426682718,-0.4697866676389484,s^(-1),0.8748843870514131,0.7786723644397258,0.3988634347294494 +fold1_WT_idx000272,kcat,CatPred,MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEATKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAVEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,ethanol,seq_66391f85e632a78f,0.1505424415687513,-0.8223410446506423,s^(-1),1.855243675988404,1.8126835242952548,0.395104464722306 +fold1_WT_idx000277,kcat,CatPred,MSPSAVDDAPKATGAAISVKPNIGVFTNPKHDLWISEAEPSADAVKSGADLKPGEVTIAVRSTGICGSDVHFWHAGCIGPMIVEGDHILGHESAGEVIAVHPTVSSLQIGDRVAIEPNIICNACEPCLTGRYNGCEKVEFLSTPPVPGLLRRYVNHPAVWCHKIGNMSWENGALLEPLSVALAGMQRAKVQLGDPVLVCGAGPIGLVSMLCAAAAGACPLVITDISESRLAFAKEICPRVTTHRIEIGKSAEETAKSIVSSFGGVEPAVTLECTGVESSIAAAIWASKFGGKVFVIGVGKNEISIPFMRASVREVDIQLQYRYSNTWPRAIRLIESGVIDLSKFVTHRFPLEDAVKAFETSADPKSGAIKVMIQSLD,OCC1(O)OC[C@@H](O)[C@@H](O)[C@H]1O,1-octanol,seq_fa688afcf09e58e4,0.6391749092498766,-0.1943802815479425,s^(-1),1.2237623319274145,1.1174190543626876,0.4989678366303988 +fold1_WT_idx000280,kcat,CatPred,MNILLFGKTGQVGWELQRSLAPVGNLIALDVHSKEFCGDFSNPKGVAETVRKLRPDVIVNAAAHTAVDKAESEPELAQLLNATSVEAIAKAANETGAWVVHYSTDYVFPGTGDIPWQETDATSPLNVYGKTKLAGEKALQDNCPKHLIFRTSWVYAGKGNNFAKTMLRLAKERQTLSVINDQYGAPTGAELLADCTAHAIRVALNKPEVAGLYHLVAGGTTTWHDYAALVFDEARKAGITLALTELNAVPTSAYPTPASRPGNSRLNTEKFQRNFDLILPQWELGVKRMLTEMFTTTTI,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,1-octanol,seq_5a44bd00b077db95,19.023623314263297,1.2792932379181985,s^(-1),0.5425041846446775,0.2350322005107316,0.4889485198669381 +fold1_MD_idx000285,kcat,CatPred,MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRLLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,1-octanol,seq_42f2405494cc6b4f,5.506057603943716,0.740840750635958,s^(-1),0.929551602939906,0.8434144574260715,0.3907918058670553 +fold1_MD_idx000290,kcat,CatPred,MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRNLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,1-octanol,seq_c5971b7664e9d317,5.625055487832962,0.7501268108617666,s^(-1),0.9252122012886392,0.8423027483783244,0.3828102630386113 +fold1_MD_idx000296,kcat,CatPred,MQFNVAIMTKRTFGVIGLAVMGENLALNVESRGFPIAVFNRTPNKTEKFMAERAVGKDIKAAYTVEEFVQLLERPRKILVMVKAGGPVDAVINELKPLLEEGDMIIDGGNSLYEDTERRTKDLEATGLGFVGMGVSGGEEGALLGPSLMPGGTPAAYKELEPILTKIAAQVEDPDNPACVTFIGPGGAGHYVKMVHNGIEYGDMQLIAEAYDILKNGLGLSNEQLHEVFGQWNQTDELNSFLIEISTDIFAKKDPETGGHLIDYILDAAGQKGTGRWTVMSGLELGVPIPTIYAAVNARVMSSLKEERVAASGQLSGPSKTFSGDVEAWIPKVRDALYCSKMCSYAQGMALIAKASQEFGYDVNLPEIARIWKGGCIIRAGFLDKIKKAFKDNPQLPNLLLAPEFKQSILDRQGPWREVLMLANEMGIAVPAFSSSLDYFDSYRRAVLPQNLTQAQRDYFGAHTYERTDKPRGEFFHTEWLD,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,4-oxoretinal,seq_a05fbc3fb04e57f9,29.357334700329293,1.4677166242180513,s^(-1),0.4658919329610459,0.4352040834622031,0.1662910067802931 +fold1_MD_idx000307,kcat,CatPred,MKSHIGLIGLAVMGQNLALNIARKGYKVSVYDIIAQRTEEFVKNRVTNEEIEPHYDIESFVKSLERPRKIILMVKAGKPVDDTISQLLPHLEPGDLIIDGGNSHYMDTERRFKELSEKGILFLGMGVSGGEYGALHGPSLMPGGSREAYNLVEEILLEIAAKTEDGPCCTYVGERSAGHFVKMVHNGIEYAIMQAIAEVYHIMRDVLSLSSEEMSSIFEEWNRGELSSFLVEITYKILRKKDEETGKPMVDVILDKAEQKGTGKWTSQAALDLGIPTPSINLAVVERVISHFKDIRTRLSKLYNKRRSATQGSEEFLRDLRNSLFFAMFMAFSQGMWLIAEASKEFGYGVSLSEVLRIWKGGCIIRAKLIDTLRRYISNENAYLLENEEVMNLLKGKIDSLKNILKASIENEIPVPVLSSSYNYFMSLTEERLPANLIQAQRDFFGAHTFERVDREGVFHINWEEGEIG,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,indole-3-ethanol,seq_1fd20748ef3aae2f,62.05150215612618,1.7927522994563447,s^(-1),0.5004830047499325,0.4193351732242688,0.2732055097184048 +fold1_WT_idx000319,kcat,CatPred,MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAHVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,nad+,seq_d446e9e7dd34dcb0,0.0455248978950527,-1.341751019583891,s^(-1),1.750878614583328,1.7050459367871664,0.397987784298473 +fold1_MD_idx000322,kcat,CatPred,MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKESIAEKDADWRKATENGFKVGTYEELIPQADLVINLTPDKVHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,nad+,seq_51afe312fa5e9e51,0.854955158037279,-0.0680566631989331,s^(-1),1.0175453732496076,0.9417041669897628,0.385476132199907 +fold1_MD_idx000329,kcat,CatPred,MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKEAIAEKQASWRKATENGFKVGTYEELIPQADLVINLTPDKQHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,nad+,seq_dc340bdd159a067f,0.8053650752177328,-0.0940072075682807,s^(-1),1.0730803087257963,0.9893650413432948,0.415521556532067 +fold1_MD_idx000334,kcat,CatPred,MAKVSLEKDKIKFLLVEGVHQKALESLRAAGYTNIEFHKGALDDEQLKESIRDAHFIGLRSRTHLTEDVINAAEKLVAIGCFCIGTNQVDLDAAAKRGIPVFNAPFSNTRSVAELVIGELLLLLRGVPEANAKAHRGVWNALAAGSFEARGKKLGIIGYGHIGTQLGILAESLGMYVYFYDIENKLPLGNATQVQHLSDLLNMSDVVSLHVPENPSTKNMMGAKEISLMKPGSLLINASRGTVVDIPALCDALASKHLAGAAIDVFPTEPATNSDPFTSPLCEFDNVLLTPHIGGSTQEAQENIGLEVAGKLIKYSDNGSTLSAVNFPEVSLPLHGGRRLMHIHENRPGVLTALNKIFAEQGVNIAAQYLQTSAQMGYVVIDIEADEDVAEKALQAMKAIPGTIRARLLY,O=C(O)CCC(=O)C(=O)O,nad+,seq_f01603d658581331,5.9103129480772205,0.7716104771629423,s^(-1),0.3347395609617701,0.2704902815476874,0.1971942728913073 +fold1_MD_idx000337,kcat,CatPred,MAKVSLEKDKIKFLLVEGVHQKALESLRAAGYTNIEFHKGALDDEQLKESIRDAHFIGLRSRTHLTEDVINAAEKLVAIGCFCIGTNQVDLDAAAKRGIPVFNAPFSNTRSVAELVIGELLLLLRGVPEANAKAHRGVGNKLAAGSFEARGKKLGIIGYGHIGTQLGILAESLGMYVYFYDIENKLPLGNATQVQHLSDLLNMSDVVSLHVPENPSTKNMMGAKEISLMKPGSLLINASRGTVVDIPALCDALASKHLAGAAIDVFPTEPATNSDPFTSPLCEFDNVLLTPHIGGSTQEAQENIGLEVAGKLIKYSDNGSTLSAVNFPEVSLPLHGGRRLMHIHENRPGVLTALNKIFAEQGVNIAAQYLQTSAQMGYVVIDIEADEDVAEKALQAMKAIPGTIRARLLY,O=C(O)CCC(=O)C(=O)O,nad+,seq_4bf5533f81cf68e7,4.607894171740703,0.6635024962057762,s^(-1),0.3420939297339163,0.2600102295095791,0.2223127016415609 +fold1_WT_idx000341,kcat,CatPred,MALRWGIVSAGLISSDFTTVLRLLPRSEHQVVAVAARDLSRAKEFARKHDIPKAYGSYEELAKDPNVEVAYIGTQHPQHKATVLLCLAAGKAVLCEKPMGVNAAEVREMVAEARSRGLFLMEAIWTRFFPAVEALRSVLAQETLGDLRVVQANFGKSIANVPRSVDWAQAGGSLLDLGIYCLQFISMVYGGQKPEKISAVGRRYETGVDDTVSVLLQYPGGVQGSFTCSITSQLSNTVSVSGTKGMAQILDPCWCPTELVVKGEHKEFPLPSAPGEEFNYTNGMGMCYEAKHVRECLKKGLKESPMITLAESELLADILEEVRKAIGVTFPQDKC,OC1OC[C@H](O)[C@H](O)[C@H]1O,nad+,seq_f0944df0e31d9d99,26.267868249539976,1.4194248293514606,s^(-1),0.3250342947597719,0.299589095503963,0.1260700861628151 +fold1_WT_idx000343,kcat,CatPred,MALRWGIVSAGLISSDFTTVLRLLPRSEHQVVAVAARDLSRAKEFARKHDIPKAYGSYEELAKDPNVEVAYIGTQHPQHKATVLLCLAAGKAVLCEKPMGVNAAEVREMVAEARSRGLFLMEAIWTRFFPAVEALRSVLAQETLGDLRVVQANFGKSIANVPRSVDWAQAGGSLLDLGIYCLQFISMVYGGQKPEKISAVGRRYETGVDDTVSVLLQYPGGVQGSFTCSITSQLSNTVSVSGTKGMAQILDPCWCPTELVVKGEHKEFPLPSAPGEEFNYTNGMGMCYEAKHVRECLKKGLKESPMITLAESELLADILEEVRKAIGVTFPQDKC,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O,nad+,seq_f0944df0e31d9d99,20.496530562846083,1.3116803544738964,s^(-1),0.3120365997950439,0.2999418910804506,0.0860331423739448 +fold1_MD_idx000343,kcat,CatPred,MSKTQEFRPLTLPPKLSLSDFNEFIQDIIRIVGSENVEVISSKDQIVDGSYMKPTHTHDPHHVMDQDYFLASAIVAPRNVADVQSIVGLANKFSFPLWPISIGRNSGYGGAAPRVSGSVVLDMGKNMNRVLEVNVEGAYCVVEPGVTYHDLHNYLEANNLRDKLWLDVPDLGGGSVLGNAVERGVGYTPYGDHWMMHSGMEVVLANGELLRTGMGALPDPKRPETMGLKPEDQPWSKIAHLFPYGFGPYIDGLFSQSNMGIVTKIGIWLMPNPRGYQSYLITLPKDGDLKQAVDIIRPLRLGMALQNVPTIRHILLDAAVLGDKRSYSSRTEPLSDEELDKIAKQLNLGRWNFYGALYGPEPIRRVLWETIKDAFSAIPGVKFYFPEDTPENSVLRVRDKTMQGIPTYDELKWIDWLPNGAHLFFSPIAKVSGEDAMMQYAVTKKRCQEAGLDFIGTFTVGMREMHHIVCIVFNKKDLIQKRKVQWLMRTLIDDCAANGWGGYRTHLAFMDQIMETYNWNNSSFLRFNEVLKNAVDPNGIIAPGKSGVWPSQYSHVTWKL,COc1cc(C)ccc1O,nad+,seq_b0f1fb8792894b03,0.2251568168419496,-0.6475148998135245,s^(-1),1.2031544292173233,1.1634403188954592,0.3065733271400098 +fold1_WT_idx000346,kcat,CatPred,MASGNPYTLKWGIMATGGIAETFCKDLLCNPAIRGADDVRHEIVAVASSSSSKRAEEFLQRIDGAFDAKTYGSYPELVADPNVDIVYVATPHSHHFQNTMLALEAGKNVLCEKAFTVTAAQARKLVETAKAKKLFLMEAVWTRYFPLSIKIRELIAAGEIGTVFRTIADLSINANSEQGQALKFADSHRMVNPDLAGGATLDLGVYPLTWVFQTLYHLQPEEDKEAPTVVASSNKYTTGADENTAIICSFPRHNSIGIASTTMRADTDPEKDTIPAVRIQGSKGEIQVFFPTYRPLKYKVVKTNGEAQTVDCPIPGDPARKGSGHGMFWEADECARCLRDGKLESATLPWKESIVIMETMEEALRQGGVTYPELITTDVYDPKSPLNTGNQ,OC1OC[C@@H](O)[C@H](O)[C@H]1O,nad+,seq_bcf97a5afbe8176c,17.690548915341893,1.2477413087268794,s^(-1),0.3031894216146495,0.2741914968829819,0.1293941591266601 +fold1_MD_idx000354,kcat,CatPred,MSQNLFNVEDYRKLRQKRLPKMVYDYLEGGAEDEYGVKHNRDVFQQWRFKPKRLVDVSRRSLQAEVLGKRQSMPLLIGPTALNGALWPKGDLALARAATKAGIPFVLSTASNMSIEDLARQCDGDLWFQLYVIHREIAQGMVLKALHTGYTTLVLTTDVAVNGYRERDLHNRFKIPMSYSAKVVLDGCLHPRWSLDFVRHGMPQLANFVSSQTSSLEMQAALMSRQMDASFNWEALRWLRDLWPHKLLVKGLLSAEDADRCIAEGADGVILSNHGGRQLDCAISPMEVLAQSVAKTGKPVLIDSGFRRGSDIVKALALGAEAVLLGRATLYGLAARGETGVDEVLTLLKADIDRTLAQIGCPDITSLSPDYLQNEGVTNTAPVDHLIGKGTHA,O=O,nad+,seq_2f2e29fe057fb1cd,22.798414947178287,1.3579046538590882,s^(-1),0.4763043711270942,0.2505930313053844,0.4050543008239208 +fold1_MD_idx000372,kcat,CatPred,MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDLMRPMDITDPHK,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,methanol,seq_dba0dff6a3548ce6,17.277383702236737,1.237477978321844,s^(-1),1.162494003688852,1.1178327244259514,0.3191274178364998 +fold1_WT_idx000373,kcat,CatPred,MPSNCRRFEGKVAIVTAATKGIGLAIAERLLDEGASVVIGSRNQKNVDEAIEYLKNKGLTKVAGIAGHIASTDDQKKLVDFTLQKFGKINILVNNHGINPAFGHILEVSDQVWDKLFEVNVKAGFQMTKLVHPHIAKEGGGAIIFNASYSAYKSPPGIAAYGVTKTTLVGLTRALAMGLAKDNIRVNGIAPGVIKTKMSQVLWDGGEDAEKELTDIQEIALGRLGVPDDCAGTVAYLASDDSSYITGEMIIIAGGVQARL,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,methanol,seq_327e2189b817251d,136.45815159180648,2.1349994842023103,s^(-1),0.7531611298701666,0.6252226059529964,0.4199385437806944 +fold1_MD_idx000375,kcat,CatPred,MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHALEHEDYDMMRPMDITDPHK,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,methanol,seq_c549cf8fe5d4bbbd,20.202255739446382,1.3053998645208351,s^(-1),1.2361334072417778,1.195102668011442,0.3158408039045939 +fold1_WT_idx000384,kcat,CatPred,MGIMEAERKTTGWAARDPSGILSPYTYTLRETGPEDVNIRIICCGICHTDLHQTKNDLGMSNYPMVPGHEVVGEVVEVGSDVSKFTVGDIVGVGCLVGCCGGCSPCERDLEQYCPKKIWSYNDVYINGQPTQGGFAKATVVHQKFVVKIPEGMAVEQAAPLLCAGVTVYSPLSHFGLKQPGLRGGILGLGGVGHMGVKIAKAMGHHVTVISSSNKKREEALQDLGADDYVIGSDQAKMSELADSLDYVIDTVPVHHALEPYLSLLKLDGKLILMGVINNPLQFLTPLLMLGRKVITGSFIGSMKETEEMLEFCKEKGLSSIIEVVKMDYVNTAFERLEKNDVRYRFVVDVEGSNLDA,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,methanol,seq_dca89c34f335649e,18.44762933733628,1.265940563889982,s^(-1),0.6908730277409253,0.615438911550664,0.313911590434707 +fold1_MD_idx000385,kcat,CatPred,MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEESEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGEFIQVGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPEYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTGAPKVGTTEIWSIINPGRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEEGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDRHK,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,glycol,seq_4ab48291910e1be3,18.90190168767053,1.2765054999888217,s^(-1),1.1937653548797544,1.1429037305527958,0.3447416209274536 +fold1_MD_idx000386,kcat,CatPred,MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEESEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGEFIQVGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPEYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTGAPKVGTTEIWSIINPGRGIHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEEGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDRHK,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,glycol,seq_0150990be78d7d5c,18.74231089482724,1.272823137618865,s^(-1),1.1754192774150924,1.1276781314977675,0.3315908766246763 +fold1_WT_idx000386,kcat,CatPred,MVDQNKAFGWAANDESGVLSPFHFSRRENGENDVTVKILFCGVCHSDLHTIKNHWGFSRYPIIPGHEIVGIATKVGKNVTKFKEGDRVGVGVIIGSCQSCESCNQDLENYCPKVVFTYNSRSSDGTSRNQGGYSDVIVVDHRFVLSIPDGLPSDSGAPLLCAGITVYSPMKYYGMTKESGKRLGVNGLGGLGHIAVKIGKAFGLRVTVISRSSEKEREAIDRLGADSFLVTTDSQKMKEAVGTMDFIIDTVSAEHALLPLFSLLKVNGKLVALGLPEKPLDLPIFSLVLGRKMVGGSQIGGMKETQEMLEFCAKHKIVSDIELIKMSDINSAMDRLAKSDVRYRFVIDVANSLLPESSAEILTEQVDHGVSITSRF,O=C/C=C/c1ccc(O)cc1,glycol,seq_fef20af929c83d85,0.5490645256434025,-0.2603766145951213,s^(-1),0.5518285366683819,0.2821605283954506,0.4742364073931565 +fold1_MD_idx000388,kcat,CatPred,MNTDRRTLLKLTAGLLLSPLARGQASFPEPPVLKSREGLLEVRLKAAPTPVTVAGREARLWTYGGSFPGPTLRVRPGDTVRLELENLLPESTNLHWHGLPISPKVDDPFLEIPPRETWSYVFTVPQDLAGTFWYHPHLHGRVAPQLFAGLAGAIVVESPVDGIPELREAEEHLLVLKDLELASGRPAAHTPMDWINGKEGNLLLVNGASRPTLRASKATLRLRLLNASNARYYRLQLEGHPLYLIASDGGFLEEPYEVPELLLAPGERAEVLVRFQKEGAFRLLALPYDRGVHMMGGMEHMGHGGMAMGTSQRPQTLLTLVAPPRPKPLPLPKALAKLPALSPNQARVTRRITFTEDMMAGRFFINGKTFDHRRVDFRGRVGDLEVWELENQGDMDHPFHLHTHPFQVLSVNGKAFPYRALKDVVNLKAKEVVRLLVPLKDLPGKTVFHCHIVEHDDRGMMGVLEVG,COc1ccccc1O,glycol,seq_12c04e68f46140dd,1.302139170300046,0.1146574033284347,s^(-1),0.7543383690265154,0.6699052501584989,0.3467756202440742 +fold1_MD_idx000390,kcat,CatPred,MNTDRRTLLKLTAGLLLSPLARGQASFPEPPVLKSREGLLEVRLKAAPTPVTVAGREARLWTYGGSFPGPTLRVRPGDTVRLELENLLPESTNLHWHGLPISPKVEDPFLEIPPRETWSYVFTVPQDLAGTFWYHPHLHGRVAPQLFAGLAGAIVVESPVDGIPELREAEEHLLVLKDLELASGRPAAHTPMDWINGKEGNLLLVNGASRPTLRASKATLRLRLLNASNARYYRLQLEGHPLYLIASDGGFLEEPYEVPELLLAPGERAEVLVRFQKEGAFRLLALPYDRGVHMMGGMEHMGHGGMAMGTSQRPQTLLTLVAPPRPKPLPLPKALAKLPALSPNQARVTRRITFTEDMMAGRFFINGKTFDHRRVDFRGRVGDLEVWELENQGDMDHPFHLHTHPFQVLSVNGKAFPYRALKDVVNLKAKEVVRLLVPLKDLPGKTVFHCHIVEHEDRGMMGVLEVG,COc1ccccc1O,glycol,seq_c60f5e9cb5a33dca,1.1607465006134308,0.0647373830411469,s^(-1),0.8506204632535965,0.7315869533606932,0.4339766147826194 +fold1_WT_idx000393,kcat,CatPred,MGKVLEKEAFGLAAKDESGILSPFSFSRRATGEKDVRFKVLFCGICHTDLSMAKNEWGLTTYPLVPGHEIVGVVTEVGAKVKKFNAGDKVGVGYMAGSCRSCDSCNDGDENYCPKMILTSGAKNFDDTMTHGGYSDHMVCAEDFIIRIPDNLPLDGAAPLLCAGVTVYSPMKYHGLDKPGMHIGVVGLGGLGHVAVKFAKAMGTKVTVISTSERKRDEAVTRLGADAFLVSRDPKQMKDAMGTMDGIIDTVSATHPLLPLLGLLKNKGKLVMVGAPAEPLELPVFPLIFGRKMVVGSMVGGIKETQEMVDLAGKHNITADIELISADYVNTAMERLAKADVKYRFVIDVANTMKPTP,COc1cc(/C=C/C=O)ccc1O,glycol,seq_94dce09538162c14,0.3193811186067407,-0.4956907623593627,s^(-1),0.9329139972583468,0.6463674772692589,0.6727091575184037 +fold1_MD_idx000400,kcat,CatPred,MNLEKFVDELPIPEVAEPVKKNPRQTYYEIAMEEVFLKVHSDLPPTKLWTYNGGLPGPTIKANRNEKVKVKWMNKLPLKHFLPVDHTIHAGHHDEPEVKTVVHLHGGVTPASSDGYPEAWFSRDFEATGPFFEREVYEYPNHQQACTLWYHDHAMALTRLNVYAGLAGFYLISDAFEKSLELPKDEYDIPLMIMDRTFQEDGALFYPSRPNNTPEDSDLPDPSIVPFFCGETILVNGKVWPYLEVEPRKYRFRILNASNTRTYELHLDNDATILQIGSDGGFLPRPVHHQSFSIAPAERFDVIIDFSAYENQTIVLKNKAGCGQEVNPETDANIMQFKVTRPLKGRAAKTLRPIFKPLPPLRPSRADNERTLTLTGTQDKYGRPIWLLDNQFWNDPVTENPRLGSVEVWNIVNPTRLTHPIHLHLVQFRVIDRRPFDTDIYQSTGEIVYTGPNEAPPLHEQGYKDTIQAHAGEVIRIIARFVPYSGRYVWHCHILEHEDYDMMRPMDIIQ,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,glycol,seq_e95fa2e2ce9d47b6,69.69447943937712,1.8431983786149533,s^(-1),0.7943719739713899,0.7339166657560598,0.3039624331339491 +fold1_MD_idx000407,kcat,CatPred,MNTDRRTLLKLTAGLLLSPLARGQASFPEPPVLKSREGLLEVRLKAAPTPVTVAGREARLWTYGGSFPGPTLRVRPGDTVRLELENLLPESTNLHWHGLPISPKVDDPFLEIPPRETWSYVFTVPQDLAGTFWYHPHLHGRVAPQLFAGLAGAIVVESPVDGIPELREAEEHLLVLKDLELASGRPAAHTPMDWINGKEGNLLLVNGASRPTLRASKATLRLRLLNASNARYYRLQLEGHPLYLIASDGGFLEEPYEVPELLLAPGERAEVLVRFQKEGAFRLLALPYDRGVHMMGGMEHMGHGGMAMGTSQRPQTLLTLVAPPRPKPLPLPKALAKLPALSPNQARVTRRITFTEDMMAGRFFINGKTFDHRRVDFRGRVGDLEVWELENQGDMDHPFHLHTHPFQVLSVNGKAFPYRALKDVVNLKAKEVVRLLVPLKDLPGKTVFHCHIVEHEDRGAMGVLEVG,COc1ccccc1O,16-hydroxyhexadecanoic acid,seq_610f923ebe4de2e3,1.0959924057987431,0.0398075449046216,s^(-1),0.8197677310620322,0.7010059329478878,0.4249821347568079 +fold1_WT_idx000415,kcat,CatPred,MNNFNLHTPTRILFGKGAIAGLREQIPHDARVLITYGGGSVKKTGVLDQVLDALKGMDVLEFGGIEPNPAYETLMNAVKLVREQKVTFLLAVGGGSVLDGTKFIAAAANYPENIDPWHILQTGGKEIKSAIPMGCVLTLPATGSESNAGAVISRKTTGDKQAFHSAHVQPVFAVLDPVYTYTLPPRQVANGVVDAFVHTVEQYVTKPVDAKIQDRFAEGILLTLIEDGPKALKEPENYDVRANVMWAATQALNGLIGAGVPQDWATHMLGHELTAMHGLDHAQTLAIVLPALWNEKRDTKRAKLLQYAERVWNITEGSDDERIDAAIAATRNFFEQLGVPTHLSDYGLDGSSIPALLKKLEEHGMTQLGENHDITLDVSRRIYEAAR,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,16-hydroxyhexadecanoic acid,seq_f0f77afcd3d33e97,39.14925983916479,1.5927235556454284,s^(-1),0.4372292664117176,0.2807505791018811,0.3351843429232444 +fold1_WT_idx000421,kcat,CatPred,MAASCVLLHTGQKMPLIGLGTWKSEPGQVKAAIKYALTVGYRHIDCAAIYGNELEIGEALQETVGPGKAVPREELFVTSKLWNTKHHPEDVEPALRKTLADLQLEYLDLYLMHWPYAFERGDNPFPKNADGTIRYDATHYKDTWKALEALVAKGLVRALGLSNFSSRQIDDVLSVASVRPAVLQVECHPYLAQNELIAHCQARGLEVTAYSPLGSSDRAWRDPNEPVLLEEPVVQALAEKYNRSPAQILLRWQVQRKVICIPKSVTPSRILQNIQVFDFTFSPEEMKQLDALNKNLRFIVPMLTVDGKRVPRDAGHPLYPFNDPY,O=Cc1ccc([N+](=O)[O-])cc1,16-hydroxyhexadecanoic acid,seq_af581415c55a97e7,829.3819087887465,2.918754557916221,s^(-1),1.0492526851452175,0.8038187382833307,0.6743935299727032 +fold1_WT_idx000430,kcat,CatPred,MSTVSAYAATSATEPLTKTTITRRAVGPHDVAFDIHFAGICHSDIHTVKAEWGVPNYPVVPGHEIAGVVTEVGSEVTKYKVGDRVGVGCFVDSCRECDNCKAGLEQYCTGTGMVGTYNAIDRDGTPTHGGYSGAIVVDENYVLRIPDSLPLDAAAPLLCAGITTYSPLRHWNAGPGKKVAVIGLGGLGHVAVKLAKAMGADVTVLSQSLKKMEDGLRLGASAYYATSDPETFDKLAGSFDLILNTVSANLDLGAYLGLLKLDGALVELGLPEHPMEVPAFPLLAQRRNLTGSMIGGIPETQEMLDFCAEHDVRPEIEIITPDYINEAYERVLASDVRYRFVIDTASLRS,OC/C=C/c1ccccc1,16-hydroxyhexadecanoic acid,seq_14c3c9172485d025,1.7559427995947168,0.2445103645171294,s^(-1),0.849241057703374,0.3945415610343762,0.7520288097577797 +fold1_WT_idx000431,kcat,CatPred,MADYLISGGTSYVPDDGLTAQQLFNCGDGLTYNDFLILPGYIDFTADQVDLTSALTKKITLKTPLVSSPMDTVTEAGMAIAMALTGGIGFIHHNCTPEFQANEVRKVKKYEQGFITDPVVLSPKDRVRDVFEAKARHGFCGIPITDTGRMGSRLVGIISSRDIDFLKEEEHDCFLEEIMTKREDLVVAPAGITLKEANEILQRSKKGKLPIVNEDDELVAIIARTDLKKNRDYPLASKDAKKQLLCGAAIGTHEDDKYRLDLLAQAGVDVVVLDSSQGNSIFQINMIKYIKDKYPNLQVIGGNVVTAAQAKNLIDAGVDALRVGMGSGSICITQEVLACGRPQATAVYKVSEYARRFGVPVIADGGIQNVGHIAKALALGASTVMMGSLLAATTEAPGEYFFSDGIRLKKYRGMGSLDAMDKHLSSQNRYFSEADKIKVAQGVSGAVQDKGSIHKFVPYLIAGIQHSCQDIGAKSLTQVRAMMYSGELKFEKRTSSAQVEGGVHSLHSYEKRLF,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,16-hydroxyhexadecanoic acid,seq_a863f007184482d6,0.2887469468398441,-0.5394825992300791,s^(-1),0.2289579650095971,0.1942990343145053,0.1211182686706946 +fold1_MD_idx000431,kcat,CatPred,MGALDRRGFNRRVLLGGAAVATSLSLAPEARSDAGPAQAAPGGEVRRIKLYAERLADGQMGYGLEKGRATIPGPLIELNEGDTLHIEFENTMDVRASLHVHGLDYEVSSDGTTLNKSDVEPGGTRTYTWRTHAPGRRSDGTWRAGSAGYWHYHDHVVGTEHGTGGIRKGLYGPVIVRRKGDVLPDATHTIVFNDMLINNRPAHSGPNFEATVGDRVEFVMITHGEYYHTFHMHGHRWADNRTGMLTGPDDPSQVVDNKIVGPADSFGFQVIAGEGVGAGAWMYHCHVQSHSDMGAVGLFLVKKTDGTIPGYEPHEHSGQRAEHHH,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,16-hydroxyhexadecanoic acid,seq_af87ae9a3880035a,24.467933820955395,1.3885972971799925,s^(-1),1.2617472511709529,1.14630693083738,0.5272442945652814 +fold1_WT_idx000434,kcat,CatPred,MAAVRDYKTALEFAKSLPRLDGLSVQELMDSKTRGGLTYNDFLVLPGLVDFPSSEVSLQTKLTRNITLNTPFVSSPMDTVTESEMAIFMALLGGIGFIHHNCTPEDQADMVRRVKNYENGFINNPIVISPTTTVGEAKSMKERFGFSGFPVTEDGKRNGKLMGIVTSRDIQFVEDNSLLVQDVMTKNPVTGAQGITLSEGNEILKKIKKGKLLIVDDNGNLVSMLSRTDLMKNQNYPLASKSATTKQLLCGAAIGTIDADKERLRLLVEAGLDVVILDSSQGNSIFQLNMIKWIKETFPDLEIIAGNVATREQAANLIAAGADGLRIGMGSGSICITQEVMACGRPQGTAVYNVCEFANQFGIPCMADGGVQNIGHITKALALGSSTVMMGGMLAGTTESPGEYFYQDGKRLKAYRGMGSIDAMQKTGTKGNASTSRYFSESDSVLVAQGVSGAVVDKGSIKKFIPYLYNGLQHSCQDIGYKSLTLLKENVQSGKVRFEFRTASAQLEGGVHNLHSYEKRLHN,O,benzyl alcohol,seq_5141329fece12fc6,1.6022229726107962,0.2047229543425504,s^(-1),0.5490738676586101,0.1020912295813068,0.5394992984130395 +fold1_MD_idx000434,kcat,CatPred,MGALDRRGFNRRVLLGGAAVATSLSLAPEARSDAGPAQAAPGGEVRRIKLYAERLADGQMGYGLEKGRATIPGPLIELNEGDTLHIEFENTMDVRASLHVHGLDYEVSSDGTTLNKSDVEPGGTRTYTWRTHAPGRRSDGTWRAGSAGYWHYHDHVVGTEHGTGGIRKGLYGPVIVRRKGDVLPDATHTIVFNDMLINNRPAHSGPNFEATVGDRVEFVMITHGEYYHTFHMHGHRWADNRTGMLTGPDDPSQVVDNKIVGPADSFGFQVIAGEGVGAGAWMYHCHVQSHSDGGLVGLFLVKKTDGTIPGYEPHEHSGQRAEHHH,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,benzyl alcohol,seq_5e0a42cfbae8132b,23.94250186416987,1.3791695299063291,s^(-1),1.2384989586413933,1.079795720067254,0.6065648139154266 +fold1_WT_idx000438,kcat,CatPred,MADGWDAEKIFNTTVFGFTYDDLILMPGHIDFGVNDVDLSTRITRNLHVRTPIVSSPMDTVTEHRMAIGCALMGGMGVIHNNMETARQVAEVQKVKRYENGFILDPFVLRPSDSVADVYRIKEKYGYSSVPITDTGMLGGKLLGIVTSRDIDFLTDVHTPLSEVMTSDLVVGHEPVQLAEANELLRESKKGKLPIVNDNFELVALISRNDLKKNREFPLASKDSNKQLLVGAAVSTKPHDIERAKALQEAGADVLVVDSSQGDSIYQVDLVKRLKAAFPELQIIGGNVVTARQAKSLIDAGVDGLRIGMGSGSICTTQVVCAVGRAQATAVYHVCKYAREHGDVPCIADGGIQNSGHVMKALALGANAVMMGSMLAGTEEAPGEYYFHNGVRVKTYRGMGSLDAMRAGTRRTASPPARGLRSPEASPSTAASSGGASRASALSEASPSAKSEASRTSTSTGSAARYFAENQTIRVAQGVSGCVVDKGTVMQLIPYVIQGVKHGMQDIGARTLRDLHAQLVGGELRFDVRSGAAQREGDVHDLHSFERKLYA,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,benzyl alcohol,seq_154c0db32e24035e,0.9427619437371192,-0.025597956863189,s^(-1),0.2193103747606184,0.1710130465381273,0.1373010502195492 +fold1_WT_idx000441,kcat,CatPred,MGTKNIGKGLTFEDILLVPNYSEVLPREVSLETKLTKNVSLKIPLISSAMDTVTEHLMAVGMARLGGIGIIHKNMDMESQVNEVLKVKNWISNLEKNESTPDQNLDKESTDGKDTKSNNNIDAYSNENLDNKGRLRVGAAIGVNEIERAKLLVEAGVDVIVLDSAHGHSLNIIRTLKEIKSKMNIDVIVGNVVTEEATKELIENGADGIKVGIGPGSICTTRIVAGVGVPQITAIEKCSSVASKFGIPIIADGGIRYSGDIGKALAVGASSVMIGSILAGTEESPGEKELIGDTVYKYYRGMGSVGAMKSGSGDRYFQEKRPENKMVPEGIEGRVKYKGEMEGVVYQLVGGLRSCMGYLGSASIEELWKKSSYVEITTSGLRESHVHDVEIVKEVMNYSK,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,benzyl alcohol,seq_c26bb005b85cb7d1,3.005175297604052,0.4778698103027053,s^(-1),0.1801807379281087,0.140495089983307,0.1128105846580907 +fold1_WT_idx000443,kcat,CatPred,MLRIAKEALTFDDVLLVPAHSTVLPNTADLSTQLTKTIRLNIPMLSAAMDTVTEARLAIALAQEGGIGFIHKNMSIERQAEEVRRVKKHESGVVTDPQTVLPTTTLREVKELTERNGFAGYPVVTEENELVGIITGRDVRFVTDLNQPVSVYMTPKERLVTVREGEAREVVLAKMHEKRVEKALVVDDEFHLIGMITVKDFQKAERKPNACKDEQGRLRVGAAVGAGAGNEERVDALVAAGVDVLLIDSSHGHSEGVLQRIRETRAKYPDLQIIGGNVATAAGARALAEAGCSAVKVGIGPGSICTTRIVTGVGVPQITAVADAVEALEGTGIPVIADGGIRFSGDIAKAIAAGASAVMVGSMLAGTEESPGEIELYQGRSYKSYRGMGSLGAMSKGSSDRYFQSDNAADKLVPEGIEGRVAYKGRLKEIIHQQMGGLRSCMGLTGCGTIDELRTKAEFVRISGAGIQESHVHDVTITKESPNYRLGS,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,benzyl alcohol,seq_d984398802744365,2.861418388855359,0.4565813638123906,s^(-1),0.3600470262622212,0.2676926474665692,0.2407789600704507 +fold1_WT_idx000458,kcat,CatPred,MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY,C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,methanol,seq_59b0effc886193ca,0.0853258488125076,-1.068919382712322,s^(-1),0.6020214858057921,0.43146193403243,0.4198457679348554 +fold1_MD_idx000460,kcat,CatPred,MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGLTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVFHYPNQQRGAILWYHDHAHALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTTNEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDPHK,[Cu+2],ethanol,seq_a8ceb49f1eff687c,32.99948385494061,1.518507147129276,s^(-1),0.888491455942771,0.5012822018970756,0.7335756411880948 +fold1_MD_idx000463,kcat,CatPred,MKVIVLGSSHGGYEAVEELLNLHPDAEIQWYEKGDFISFLSCGMQLYLEGKVKDVNSVRYMTGEKMESRGVNVFSNTEITAIQPKEHQVTVKDLVSGEERVENYDKLIISPGAVPFELDIPGKDLDNIYLMRGRQWAIKLKQKTVDPEVNNVVVIGSGYIGIEAAEAFAKAGKKVTVIDILDRPLGVYLDKEFTDVLTEEMEANNITIATGETVERYEGDGRVQKIVTDKNAYDADLVVVAVGVRPNTAWLKGTLELHPNGLIKTDEYMRTSEPDVFAVGDATLIKYNPADTEVNIALATNAMKQGRFAVKNLEEPVKPFPGVQGSSGLAVFDYKFASTGINEVMAQKLGKETKAVTVVEDYLMDFNPDKQKAWFKLVYDPETTQILGAQLMSKADLTANINAISLAIQAKMTIEDLAYADFFFQPAFDKPWNIINTAALEAVKQER,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,ethanol,seq_539bb995be8bf4fc,0.4873635749148009,-0.3121469326905774,s^(-1),0.5330272945385051,0.4793527718931213,0.2331073074818107 +fold1_WT_idx000464,kcat,CatPred,MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY,C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,ethanol,seq_59b0effc886193ca,0.0257877057726454,-1.5885872935580887,s^(-1),0.676055088504891,0.48815183548973,0.4677160123422797 +fold1_WT_idx000467,kcat,CatPred,MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY,CC1(C)[C@H]2CC[C@]1(C)C(=O)C2=O,ethanol,seq_59b0effc886193ca,314.05098314488606,2.4970001573125504,s^(-1),1.1507017571553442,0.4174781829554138,1.0722996319483853 +fold1_WT_idx000473,kcat,CatPred,MASHLELNNGTKMPTLGLGTWKSPPGQVTEAVKVAIDMGYRHIDCAQVYQNEKEVGVALQEKLKEQVVKRQDLFIVSKLWCTFHDQSMVKGACQKTLSDLQLDYLDLYLIHWPTGFKPGPDYFPLDASGNVIPSDTDFVDTWTAMEQLVDEGLVKAIGVSNFNPLQIERILNKPGLKYKPAVNQIECHPYLTQEKLIEYCHCKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKEIAAKYNKTTAQVLIRFPIQRNLVVIPKSVTPARIAENFKVFDFELSNEDMATLLSYNRNWRVCALMSCAKHKDYPFHAEV,O=CC(O)CO,ethanol,seq_9ebb190fc8ca57a6,133.6369960588639,2.125926704846056,s^(-1),1.2419746386630317,1.1675769192612873,0.4233971429881045 +fold1_WT_idx000475,kcat,CatPred,MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,ethanol,seq_e2e2d86ad934a8ff,2.2871199721852147,0.3592889463695136,s^(-1),0.997449590662666,0.9912572963524467,0.1109714302924743 +fold1_MD_idx000475,kcat,CatPred,MGFSPLISCSAMGALILSCLLLQASNSNAQLRPDFYFLTCPSVFNIIGDIIVDELRTDPRIAASLLRLHFHDCFVRGCDASILLDNSTSFRTEKDAAPNANSARGFGVIDRMKTSLERACPRTVSCADVLTIASQISVLLSGGPWWPVPLGRRDSVEAFFDLANTALPSPFFTLAQLKKAFADVGLNRPSDLVALSGGHTFGRAQCQFVTPRLYNFNGTNRPDPTLDPTYLVQLRALCPQNGNGTVLVNFDVVTPNTFDRQYYTNLRNGKGLIQSDQELFSTPGADTIPLVNLYSSNTFAFFGAFVDAMIRMGNLRPLTGTQGEIRQNCRVVNSRIRGMENDDGVVSSI,OO,ethanol,seq_d0058682ca43f634,299.1084923242357,2.4758287437474538,s^(-1),0.7917727585837286,0.2359466183964652,0.755799771435901 +fold1_MD_idx000476,kcat,CatPred,MPVDKNLRDLEPGIHTDLEGRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQAQTSELWLKLLAHELRAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVLETLTPSEYMGFRDVLGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAGQARLREVLEAPSLYEEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPVFERIYENTDRYWREYSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTGGSSGVGFLQQALALTFFPELFDVRTSVGVDNRPPQGSADAGKR,N[C@@H](Cc1c[nH]c2ccc(F)cc12)C(=O)O,ethanol,seq_a23dee1a3c4d0ae9,24.409850417505435,1.3875651180877735,s^(-1),0.4140341390490031,0.3215029434485821,0.2608833564103833 +fold1_MD_idx000479,kcat,CatPred,MPVDKNLRDLEPGIHTDLEGRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQSQTSELWLKLLAHELRAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVLETLTPSEYMGFRDVLGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAGQARLREVLEAPSLYEEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPVFERIYENTDRYWREYSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTGGSSGVGFLQQALALTFFPELFDVRTSVGVDNRPPQGSADAGKR,NC(Cc1c[nH]c2cc(F)ccc12)C(=O)O,ethanol,seq_319cb8dfe459d798,21.543718383106448,1.3333206633953658,s^(-1),0.3898475721822607,0.3486001643522058,0.1745252272596087 +fold1_MD_idx000480,kcat,CatPred,MPVDKNLRDLEPGIHTDLEGRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQSQTSELWLKLLAHELRAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVLETLTPSEYMGFRDVLGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAGQARLREVLEAPSLYEEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPVFERIYENTDRYWREYSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTGGSSGVGFLQQALALTFFPELFDVRTSVGVDNRPPQGSADAGKR,N[C@@H](Cc1c[nH]c2ccc(F)cc12)C(=O)O,ethanol,seq_319cb8dfe459d798,23.568646480452674,1.3723346422210014,s^(-1),0.4202262889175978,0.3257235079121385,0.2655076840523969 +fold1_WT_idx000483,kcat,CatPred,MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF,O=C[C@H](O)CO,ethanol,seq_e2e2d86ad934a8ff,5.741383109934251,0.7590165273551847,s^(-1),1.2192387359001742,1.1305981684948785,0.4563889531041268 +fold1_MD_idx000491,kcat,CatPred,MKKGVLRPGHIQLRVLNLESALAHYRDLLGLIEVDRDDFGRVYLKAWTEVDKFSLVLREADEPGMDFMGFKVVDEDALRQLERDLMAYGCAVEQLPAGELNSCGRRVRFQAPSGHHFELYADKEYTGKWGVNEVNPEAWPRDLKGMAAVRFDHALMYGDELPATYDLFTKVLGFYLAEQVLDENGTRVAQFLSLSTKAHDVAFIHHPEKGRLHHVSFHLETWEDVLRAADLISMTDTSIDIGPTRHGLTHGKTIFFFDPSGNRNEVFCGGDYNYPDHKPVTWTTDQLGKAIFYHDRILNERFMTVLT,Oc1ccccc1O,1-octanol,seq_dae59c05d13113d8,230.7630928570697,2.363166351059884,s^(-1),0.2808968427457544,0.2199700182438569,0.1746889445223432 +fold1_WT_idx000498,kcat,CatPred,MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF,O=CC=O,12-hydroxydodecanoic acid,seq_e2e2d86ad934a8ff,1528.005686048802,3.18412497034898,s^(-1),0.8928860905103994,0.7550509978226989,0.4765958049688348 +fold1_WT_idx000502,kcat,CatPred,MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF,O=CC(=O)c1ccc(Cl)cc1,nadh,seq_e2e2d86ad934a8ff,359.34515087879606,2.5555117887202745,s^(-1),1.0217487589550205,0.932280742676174,0.4181185755994179 +fold1_MD_idx000511,kcat,CatPred,MYDHFNSPSIDILYDYGPFLKKCEMTGGIGSYSAGTPTPRVAIVGAGISGLVAATELLRAGVKDVVLYESRDRIGGRVWSQVFDQTRPRYIAEMGAMAFPPSATGLFHYLKKFGISTSTTFPDPGVVDTELHYRGKRYHWPAGKKPPELFRRVYEGWQSLLSEGYLLEGGSLVAPLDITAMLKSGRLEEAAIAWQGWLNVFRDCSFYNAIVCIFTGRHPPGGDRWARPEDFELFGSLGIGSGGFLPVFQAGFTEILRMVINGYQSDQRLIPDGISSLAARLADQSFDGKALRDRVCFSRVGRISREAEKIIIQTEAGEQRVFDRVIVTSSNRAMQMIHCLTDSESFLSRDVARAVRETHLTGSSKLFILTRTKFWIKNKLPTTIQSDGLVRGVYCLDYQPDEPEGHGVVLLSYTWEDDAQKMLAMPDKKTRCQVLVDDLAAIHPTFASYLLPVDGDYERYVLHHDWLTDPHSAGAFKLNYPGEDVYSQRLFFQPMTANSPNKDTGLYLAGCSCSFAGGWIEGAVQTALNSACAVLRSTGGQLSKGNPLDCINASYRY,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,trans-4-methylcyclohexanol,seq_a84c14fdc7ce9eee,0.0156202654474878,-1.8063115900874205,s^(-1),2.0970022147640237,2.034837886054953,0.5068067345651867 +fold1_MD_idx000515,kcat,CatPred,MSERLSITPLGPYIGAQISGADLTRPLSDNQFEQLYHAVLRHQVVFLRDQAITPQQQRALAQRFGELHIHPVYPHAEGVDEIIVLDTHNDNPPDNDNWHTDVTFIETPPAGAILAAKELPSTGGDTLWTSGIAAYEALSVPFRQLLSGLRAEHDFRKSFPEYKYRKTEEEHQRWREAVAKNPPLLHPVVRTHPVSGKQALFVNEGFTTRIVDVSEKESEALLSFLFAHITKPEFQVRWRWQPNDIAIFDNRVTQHYANADYLPQRRIMHRATILGDKPFYRAG,NCCS(=O)(=O)O,2-butanol,seq_4a6f9342e6b1b7b1,7.623507540054209,0.8821548341747754,s^(-1),0.5159435695420285,0.2568150951632025,0.4474860599483354 +fold1_MD_idx000516,kcat,CatPred,MSERLSITPLGPYIGAQISGADLTRPLSDNQFEQLYHAVLRHQVVFLRDQAITPQQQRALAQRFGELHIHPVYPHAEGVDEIIVLDTHNDNPPDNDNWHTDVTFIETPPAGAILAAKELPSTGGDTLWTSGIAAYEALSVPFRQLLSGLRAEHDFRKAFPEYKYRKTEEEHQRWREAVAKNPPLLHPVVRTHPVSGKQALFVNEGFTTRIVDVSEKESEALLSFLFAHITKPEFQVRWRWQPNDIAIWDNRVTQHYANADYLPQRRIMHRATILGDKPFYRAG,CCCCCS(=O)(=O)[O-],2-pentanol,seq_ebb9d44427204c28,3.9183811093445855,0.5931066740364621,s^(-1),0.6175478578452246,0.2425025699861048,0.5679417754306862 +fold1_WT_idx000519,kcat,CatPred,MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF,CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C=O)C(C)(C)CCC1,heptan-2-ol,seq_e2e2d86ad934a8ff,0.0602447618288157,-1.2200807082176135,s^(-1),1.2369364142699972,1.0854922348967662,0.5930584296053316 +fold1_MD_idx000524,kcat,CatPred,MGKKVAIIGAGVSGLASIRSCLEEGLEPTCFEKSNDIGGLWKFSDHAEEGRASIYKSVFSNSSKEMMCFPDFPFPDDFPNFMHNSKIQEYIIAFAKEKNLLKYIQFKTFVSSVNKHPDFATTGQWDVTTERDGKKESAVFDAVMVCSGHHVYLNLPKESFPGLNHFKGKCFHSRDYKEPGVFNGKRVLVVGLGNSGCDIATELSRTAEQVMISSRSGSWVMSRVWDNGYPWDMLLVTRFGTFLKNNLPTAISDWLYVKQMNARFKHENYGLMPLNGVLRKEPVFNDELPASILCGIVSVKPNVKEFTETSAIFEDGTIFEGIDCVIFATGYSFAYPFLDESIIKSRNNEIILFKGVFPPLLEKSTIAVIGFVQSLGAAIPTVDLQSRWAAQVIKGTCTLPSMEDMMNDINEKMEKKRKWFGKSETIQTDYIVYMDELSSFIGAKPNIPWLFLTDPKLAMEVYFGPCSPYQFRLVGPGQWPGARNAILTQWDRSLKPMQTRVVGRLQKPCFFFHWLKLFAIPILLIAVFLVLT,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,amp,seq_c35a1f3125ae80dc,1.2452594107934545,0.0952598325085961,s^(-1),0.3856165673384573,0.3404732050525586,0.1810473243302241 +fold1_MD_idx000529,kcat,CatPred,MGKKVAIIGAGVSGLASIRSCLEEGLEPTCFEKSNDIGGLWKFSDHAEEGRASIYKSVFSNSSKEMMCFPDFPFPDDFPNFMHNSKIQEYIIAFAKEKNLLKYIQFKTFVSSVNKHPDFATTGQWDVTTERDGKKESAVFDAVMVCSGHHVYPNLPKESFPGLNHFKGKCFHSRDYKEPGVFNGKRVLVVGLGNSGCDIATELSRTAEQVMISSRSGSWVMSRVWDNGYPWDMLLVTRFGTFLKNNLPTAISDWLYVKQMNARFKHENYGLMPLNGVLRKEPVFNDELPASILCGIVSVKPNVKEFTETSAIFEDGTIFEGIDCVIFATGYSFAYPFLDESIIKSRNNEIILFKGVFPPLLEKSTIAVIGFVQSLGAAIPTVDLQSRWAAQVIKGTCTLPSMEDMMNDINEKMEKNRKWFGKSETIQTDYIVYMDELSSFIGAKPNIPWLFLTDPKLAMEVYFGPCSPYQFRLVGPGQWPGARNAILTQWDRSLKPMQTRVVGRLQKPCFFFHWLKLFAIPILLIAVFLVLT,CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1,nad+,seq_b2c23525ddf525f8,22.87212190773904,1.359306457132954,s^(-1),0.6185003709767352,0.3718165595572671,0.4942622329668292 +fold1_WT_idx000546,kcat,CatPred,MDSKHQCVKLNDGHFMPVLGFGTYAPPEVPRSKALEVTKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSTFHRPELVRPALENSLKKAQLDYVDLYLIHSPMSLKPGEELSPTDENGKVIFDIVDLCTTWEAMEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNRSKLLDFCKSKDIVLVAYSALGSQRDKRWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTAEDMKAIDGLDRNLHYFNSDSFASHPNYPYSDEY,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,1-pentanol,seq_b2bd51a004a23e53,0.0872060905574043,-1.059453182463049,s^(-1),1.2995774821582604,1.269997412699507,0.2756958539212393 +fold1_MD_idx000554,kcat,CatPred,MLASGMLLVALLVCLTVMVLMSVWQQRKSKGKLPPGPTPLPFIGNYLQLNTEQMYNSLMKISERYGPVFTIHLGPRRVVVLCGHDAVREALVDQAEEFSGRGEQATFDWVFKGYGVVFSNGERAKQLRRFSIATLRDFGVGKRGIEERIQEEAGFLIDALRGTGGANIDPTFFLSRTVSNVISSIVFGDRFDYKDKEFLSLLRMMLGIFQFTSTSTGQLYEMFSSVMKHLPGPQQQAFQCLQGLEDFIAKKVEHNQRTLDPNSPRDFIDSFLIRMQEEEKNPNTEFYLKNLVMTTLQLFIGGTETVSTTLRYGFLLLMKHPEVEAKVHEEIDRVIGKNRQPKFEDRAKMPYMEAVIHEIQRFGDVVPMSLARRVKKDTKFRDFFLPKGTEVYPMLGSVLRDPSFFSNPQDFNPQHFLNEKGQFKKSDAFVPFSIGKRNCFGEGLARMELFLFFTTVMQNFRLKSSQSPKDIDVSPKHVGFATIPRNYTMSFLPR,Clc1cccc2[nH]ccc12,"1,6-hexanediol",seq_48f7bf681f3d8c4d,52.44145508252097,1.7196747334669866,s^(-1),0.3231963354870407,0.1908476309423074,0.2608314648119751 +fold1_WT_idx000565,kcat,CatPred,METYAVFGNPIAHSKSPFIHQQFAQQLNIEHPYGRVLAPINDFINTLNAFFSAGGKGANVTVPFKEEAFARADELTERAALAGAVNTLMRLEDGRLLGDNTDGVGLLSDLERLSFIRPGLRILLIGAGGASRGVLLPLLSLDCAVTITNRTVSRAEELAKLFAHTGSIQALSMDELEGHEFDLIINATSSGISGDIPAIPSSLIHPGIYCYDMFYQKGKTPFLAWCEQRGSKRNADGLGMLVAQAAHAFLLWHGVLPDVEPVIKQLQEELSA,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,nadh,seq_ee87ce10dfde5b3b,115.67320927130469,2.0632327849421035,s^(-1),0.4712804635952497,0.4391907352555009,0.1709291474040807 +fold1_MD_idx000578,kcat,CatPred,MQFFSLVSIFLFLSFLFLLRKWKNSNSQSKKLPPGPWKIPILGSMLHMIGGEPHHVLRDLAKKYGPLMHLQLGEISAVVVTSRDMAKEVLKTHDVVFASRPKIVAMDIICYNQSDIAFSPYGDHWRQMRKICVMELLNAKNVRSFSSIRRDEVVRLIDSIRSDSSSGELVNFTQRIIWFASSMTCRSAFGQVLKGQDIFAKKIREVIGLAEGFDVVDIFPTYKFLHVLSGMKRKLLNAHLKVDAIVEDVINEHKKNLAAGKSNGALGGEDLIDVLLRLMNDTSLQFPITNDNIKAVIVDMFAAGTETSSTTTVWAMAEMMKNPSVFTKAQAEVREAFRDKVSFDENDVEELKYLKLVIKETLRLHPPCPLLVPRECREDTDINGYTIPAKTKVMVNVWALGRDPKYWDDAESFKPERFEQCSVDFFGNNFEFLPFGGGRRICPGMSFGLANLYLPLAQLLYHFDWKLPTGIMPRDLDLTELSGITIARKGGLYLNATPYQPSRE,C=C(C)[C@@H]1CC=C2CCC[C@@H](C)[C@@]2(C)C1,nadp+,seq_f8a27c625c9d7c19,0.2984600746210757,-0.5251137567673013,s^(-1),0.3176672035046827,0.2563163835934722,0.1876549058352845 +fold1_WT_idx000579,kcat,CatPred,VLVGSGMIGGVMATLIVQKNLGDVVMFDIVKNMPYGKALDTSHMNVMAYSNCKVTGSNSYEDLKGADVVIVTAGFTKVPGKSDKEWNRDDLLPLNNKIMIEIGGHVKNYCPNAFIIVVTNPVDVMVQLLHKHSGVPKNKIVGLGGVLDTSRLKYYISQKLNVCPRDVNALIVAAHGNKMVPLKRYITVGGIPLQEFINNKKITDAELDAIFDRTVNTALEIVNLHASPYVAPAAAIIEMAESYIKDLKKVLICSTLLEGQYGHSDIFGGTPLVLGANGVEQVIELQLNSEEKKKFDEAI,CC(=O)C(=O)[O-],nadp+,seq_bc2aad92fa799b4e,141.1240721409522,2.1496010995538275,s^(-1),1.3004654084424017,0.9565351575559572,0.8810509468326235 +fold1_WT_idx000580,kcat,CatPred,VLVGSGMIGGVMATLIVQKNLGDVVMFDVVKNMPQGKALDTSHSNVMAYSNCKVTGSNSYDDLKGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNLCPNAFIIVVTNPVDVMVQLLFEHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNALIVGAHGNKMVLLKRYITVGGIPLQEFINNKKITDEEVEGIFDRTVNTALEIVNLLASPYVAPAAAIIEMAESYLKDIKKVLVCSTLLEGQYGHSNIFGGTPLVIGGTGVEQVIELQLNAEEKTKFDEAV,CC(=O)Oc1c(-c2c(C)cc3c(C(C)C)c(O)c(O)c(C#N)c3c2OC(C)=O)c(C)cc2c(C(C)C)c(O)c(O)c(C#N)c12,dimethylglyoxal,seq_2a8cf2231821c4a6,1864.4827756196637,3.270558375636244,s^(-1),1.3815833419452836,1.326527370065204,0.3861316708178595 +fold1_MD_idx000584,kcat,CatPred,MQFFSLVSIFLFLSFLFLLRKWKNSNSQSKKLPPGPWKLPLLGSMLHMVGGLPHHVLRDLAKKYGPLMHLQLGEVSAVVVTSPDMAKEVLKTHDIAFASRPKLLAPEIVCYNRSDIAFCPYGDYWRQMRKICVLEVLSAKNVRSFSSIRRDEVLRLVNFVRSSTSEPVNFTERLFLFTSSMTCRSAFGKVFKEQETFIQLIKEVIGLAGGFDVADIFPSLKFLHVLTGMEGKIMKAHHKVDAIVEDVINEHKKNLAMGKTNGALGGEDLIDVLLRLMNDGGLQFPITNDNIKAIIFDMFAAGTETSSSTLVWAMVQMMRNPTILAKAQAEVREAFKGKETFDENDVEELKYLKLVIKETLRLHPPVPLLVPRECREETEINGYTIPVKTKVMVNVWALGRDPKYWDDADNFKPERFEQCSVDFIGNNFEYLPFGGGRRICPGISFGLANVYLPLAQLLYHFDWKLPTGMEPKDLDLTELIGVTIARKSDLMLVATPYQPSRE,C=C(C)[C@@H]1CC=C2CCC[C@@H](C)[C@@]2(C)C1,"2,3-pentanedione",seq_c17762e8b7ef103b,0.427405542868832,-0.3691598499264222,s^(-1),0.495096881086771,0.4592470484914348,0.184967754253962 +fold1_WT_idx000587,kcat,CatPred,MAPKAKIVLVGSGMIGGVMATLIVQKNLGDVVLFDIVKNMPHGKALDTSHTNVMAYSNCKVSGSNTYDDLAGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKKNCPNAFIIVVTNPVDVMVQLLHQHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNAHIVGAHGNKMVLLKRYITVGGIPLQEFINNKLISDAELEAIFDRTVNTALEIVNLHASPYVAPAAAIIEMAESYLKDLKKVLICSTLLEGQYGHSDIFGGTPVVLGANGVEQVIELQLNSEEKAKFDEAIAETKRMKALA,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,"2,3-hexanedione",seq_dee04a943621a3e6,1056.2441384735678,3.023764311888496,s^(-1),1.3572799726928308,1.2953881805381726,0.4051893211759836 +fold1_MD_idx000591,kcat,CatPred,MAAVVLENGVLSRKLSDFGQETSYIEDNSNQNGAISLIFSLKEEVGALAKVLRLFEENDINLTHIESRPSRLNKDEYEFFTYLDKRTKPVLGSIIKSLRNDIGATVHELSRDKEKNTVPWFPRTIQELDRFANQILSYGAELDADHPGFKDPVYRARRKQFADIAYNYRHGQPIPRVEYTEEEKQTWGTVFRTLKALYKTHACYEHNHIFPLLEKYCGFREDNIPQLEDVSQFLQTCTGFRLRPVAGLLSSRDFLGGLAFRVFHCTQYIRHGSKPMYTPEPDICHELLGHVPLFSDRSFAQFSQEIGLASLGAPDEYIEKLATIYWFTVEFGLCKEGDSIKAYGAGLLSSFGELQYCLSDKPKLLPLELEKTACQEYSDTEFQPLYYVAESFSDAKEKVRTFAATIPRPFSVRYDPYTQRVEVLDNTQQLKILADSINSEVGILCNALQKIKS,N[C@@H](Cc1ccccc1)C(=O)O,"3,4-hexanedione",seq_750fd9d0f970b62e,94.34444010035035,1.974716311444396,s^(-1),0.9865512473602972,0.639174008904799,0.751491816328512 +fold1_MD_idx000596,kcat,CatPred,MPTPSAPSPQPKGFRRAVSEQDAKQAEAVTSPRFIGRRQSLIEDARKEREAAAAAAAAAVASSEPGNPLEAVVFEERDGNAVLNLLFSLRGTKPSSLSRAVKVFETFEAKIHHLETRPAQRPLAGSPHLEYFVRFEVPSGDLAALLSSVRRVSDDVRSAREDKVPWFPRKVSELDKCHHLVTKFDPDLDLDHPGFSDQVYRQRRKLIAEIAFQYKHGEPIPHVEYTAEEIATWKEVYVTLKGLYATHACREHLEGFQLLERYCGYREDSIPQLEDVSRFLKERTGFQLRPVAGLLSARDFLASLAFRVFQCTQYIRHASSPMHSPEPDCCHELLGHVPMLADRTFAQFSQDIGLASLGASDEEIEKLSTVFWFTVEFGLCKQNGELKAYGAGLLSSYGELLHSLSEEPEVRAFDPDTAAVQPYQDQTYQPVYFVSESFNDAKDKLRNYASRIQRPFSVKFDPYTLAIDVLDSPHTIQRSLEGVQDELHTLAHALSAIS,N[C@@H](Cc1ccccc1)C(=O)O,"1-phenyl-1,2-propanedione",seq_ba9dc9851eb0d88a,262.3399885969434,2.418864495330376,s^(-1),1.044217464122857,0.568547238429938,0.8758676555581107 +fold1_MD_idx000597,kcat,CatPred,MPTPSAPSPQPKGFRRAVSEQDAKQAEAVTSPRFIGRRQSLIEDARKEREAAAAAAAAAVASSEPGNPLEAVVFEERDGNAVLNLLFSLRGTKPSSLSRAVKVFETFEAKIHHLETRPAQRPLAGSPHLEYFVRFEVPSGDLAALLSSVRRVSDDVRSAREDKVPWFPRKVSELDKCHHLVTKFDPDLDLDHPGFSDQVYRQRRKLIAEIAFQYKHGEPIPHVEYTAEEIATWKEVYVTLKGLYATHACREHLEGFQLLERYCGYREDSIPQLEDVSRFLKERTGFQLRPVAGLLSARDFLASLAFRVFHCTQYIRHASSPMHSPEPDCCHELLGHVPMLADRTFAQFSQDIGLASLGASDEEIEKLSTVYWFTVEFGLCKQNGELKAYGAGLLSSYGELLHSLSEEPEVRAFDPDTAAVQPYQDQTYQPVYFVSESFNDAKDKLRNYASRIQRPFSVKFDPYTLAIDVLDSPHTIQRSLEGVQDELHTLAHALSAIS,N[C@@H](Cc1ccc(O)cc1)C(=O)O,propioin,seq_686a42d7076aaecb,214.7085901135949,2.3318494201433007,s^(-1),0.8918964601733967,0.5757098872928732,0.6812029222948641 +fold1_MD_idx000599,kcat,CatPred,MAAVVLENGVLSRKLSDFGQETSYIEDNSNQNGAISLIFSLKEEVGALAKVLRLFEENDINLTHIESRPSRLNKDEYEFFTYLDKRTKPVLGSIIKSLRNDIGATVHELSRDKEKNTVPWFPRTIQELDRFANQILSYGAELDADHPGFKDPVYRARRKQFADIAYNYRHGQPIPRVEYTEEEKQTWGTVFRTLKALYKTHACYEHNHIFPLLEKYCGFREDNIPQLEDVSQFLQTCTGFRLRPVAGLLSSRDFLGGLAFRVFQCTQYIRHGSKPMHTPEPDICHELLGHVPLFSDRSFAQFSQEIGLASLGAPDEYIEKLATIYWFTVEFGLCKEGDSIKAYGAGLLSSFGELQYCLSDKPKLLPLELEKTACQEYSDTEFQPLYYVAESFSDAKEKVRTFAATIPRPFSVRYDPYTQRVEVLDNTQQLKILADSINSEVGILCNALQKIKS,N[C@@H](Cc1ccc(O)cc1)C(=O)O,acetoin,seq_036201d2018746a0,58.62699603416974,1.7680976421089585,s^(-1),0.8970566073245004,0.7099055151396185,0.5484019660056808 +fold1_WT_idx000602,kcat,CatPred,MKNNGGARVVVIGAGFVGASYVFALMNQGIADEIVLIDANESKAIGDAMDFNHGKVFAPKPVDIWHGDYDDCRDADLVVICAGANQKPGETRLDLVDKNIAIFRSIVESVMASGFQGLFLVATNPVDILTYATWKFSGLPHERVIGSGTILDTARFRFLLGEYFSVAPQNVHAYIIGEHGDTELPVWSQAYIGVMPIRKLVESKGEEAQKDLERIFVNVRDAAYQIIEKKGATYYGIAMGLARVTRAILHNENAILTVSAYLDGLYGERDVYIGVPAVINRNGIREVIEIELNDDEKNRFHHSAATLKSVLARAFTR,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,acetoin,seq_887bac72978c3dab,42.24243392378372,1.6257489334181756,s^(-1),1.097322875226218,0.9258141587005744,0.5890548667520552 +fold1_WT_idx000614,kcat,CatPred,MKVFNKKVAIIGTGFVGTSIAYSMINQGIANELILVDIDKAKSEGEAIDLLDGVSWGQENVNVWAGDYQDCQDADIVVITAGANQKPGQSRLDLVSINAEIMKTIVNNIMKSGFDGILVIASNPVDVLTYVAWQASGLPVSRVIGTGTTLDTTRFRKELSQRLAIDPRNVHGYIIGEHGDSEVAVWSHTMIGTKPILEIVDTTERLTSDDLPIISDKVKNTAYEIIDRKQATYYGIGMSTARIVKAILNNEQAILPVSAYLDGQYGQQDVFTGIPAVVGNQGVTDIIELNLNAAEKELFQKSVTQLKQVMASLQPNA,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,nadh,seq_5e4dc3cd0b8baf57,131.56930954261148,2.1191545955794084,s^(-1),1.0417045687871094,0.7692039810833979,0.7024767925827792 +fold1_MD_idx000622,kcat,CatPred,MSRQSISLRFPLLLLLLSPSPVFSADPGAPAPVNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPEIWTWLRTTLRPSPSFIHFLLTHGRWLWDFVNATFIRDTLMRLVLTVRSNLIPSPPTYNIAHDYISWESFSNVSYYTRILPSVPRDCPTPMDTKGKKQLPDAEFLSRRFLLRRKFIPDPQSTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDNLERQYQLRLFKDGKLKYQMLNGEVYPPSVEEAPVLMHYPRGIPPQSQMAVGQEVFGALPGLMLYATIWLREHNRVCDLLKAEHPTWGDEQLFQTARLILIGETIKIVIEEYVQQLSGYFLQLKFDPELLFGAQFQYRNRIAMEFNQLYHWHPLMPDSFRVGPQDYSYEQFLANTSMLVDYGVEALVDAFSRQPAGRIGGGRNIDHHILHVAVDVIKESRVLRLQPFNEYRKRFGMKPYTSFQELTGEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEMGAPFSLKGLLGNPICSPEYWKASTFGGEVGFNLVKTATLKKLVCLNTKTCPYVSFHVPDPRQEDRPGVERPPTEL,CCCCCC(/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)OO,dihydroxyacetone,seq_fda890009aa00dae,81.49932580309672,1.911154016087144,s^(-1),0.3893047925328603,0.1201515777933994,0.3702996352183054 +fold1_WT_idx000622,kcat,CatPred,MTGTVSRRKKIAMIGSGMIGGTMGYLCVLRELADVVLFDVVTGMPEGKALDDSQATSIADTNVSVTSANQYEKIAGSDVVIITAGLTKVPGKSDKEWSRNDLLPFNAKIIREVAQGVKKYCPLAFVIVVTNPLDCMVKCFHEASGLPKNMVCGMANVLDSARFRRFIADQLEISPRDIQATVIGTHGDHMLPLARYVTVSGFPLREFIKKGKMTEAKLAEIVERTKKAGGEIVRLLGQGSAYYAPALSAITMAQAFLKDEKRVLPCSVYCQGEYGLHDMFIGLPAVIGGGGIEQVIELELTHEEQECFRKSVDDVVELNKSLAALG,CC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,dihydroxyacetone,seq_d6f7a0b08fc2a3d9,14.264934649839937,1.1542697864186882,s^(-1),1.047435816723269,0.9131110897750836,0.5131763126689509 +fold1_WT_idx000624,kcat,CatPred,MAPKAKIVLVGSGMIGGVMATLIVQKNLGDVVLFDIVKNMPHGKALDTSHTNVMAYSNCKVSGSNTYDDLAGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKKNCPNAFIIVVTNPVDVMVQLLHQHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNAHIVGAHGNKMVLLKRYITVGGIPLQEFINNKLISDAELEAIFDRTVNTALEIVNLHASPYVAPAAAIIEMAESYLKDLKKVLICSTLLEGQYGHSDIFGGTPVVLGANGVEQVIELQLNSEEKAKFDEAIAETKRMKALA,O=C([O-])C(=O)CO,glyceraldehyde,seq_dee04a943621a3e6,284.6971374542648,2.4543831004660035,s^(-1),1.251941398420024,1.0934971619233218,0.6096074326511496 +fold1_WT_idx000629,kcat,CatPred,MATLKEKLIAPVAEEEATVPNNKITVVGVGQVGMACAISILGKSLADELALVDVLEDKLKGEMMDLQHGSLFLQTPKIVADKDYSVTANSKIVVVTAGVRQQEGESRLNLVQRNVNVFKFIIPQIVKYSPDCIIIVVSNPVDILTYVTWKLSGLPKHRVIGSGCNLDSARFRYLMAEKLGIHPSSCHGWILGEHGDSSVAVWSGVNVAGVSLQELNPEMGTDNDSENWKEVHKMVVESAYEVIKLKGYTNWAIGLSVADLIESMLKNLSRIHPVSTMVKGMYGIENEVFLSLPCILNARGLTSVINQKLKDDEVAQLKKSADTLWDIQKDLKDL,C[C@H](O)C(=O)[O-],l-erythrulose,seq_ba6763e9f8d23bbf,5946.311919711315,3.7742476868158383,s^(-1),0.981735122200138,0.4530066833120726,0.8709700310779442 +fold1_MD_idx000631,kcat,CatPred,MSRQSISLRFPLLLLLLSPSPVFSADPGAPAPVNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPEIWTWLRTTLRPSPSFIHFLLTHGRWLWDFVNATFIRDTLMRLVLTVRSNLIPSPPTYNIAHDYISWESFSNVSYYTRILPSVPRDCPTPMDTKGKKQLPDAEFLSRRFLLRRKFIPDPQSTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDNLERQYQLRLFKDGKLKYQMLNGEVYPPSVEEAPVLMHYPRGIPPQSQMAVGQEVFGLLPGLMLYATIWLREHNRVCDLLKAEHPTWGDEQLFQTARLILIGETIKIVIEEYVQQLSGYFLQLKFDPELLFGAQFQYRNRIAMEFNQLYHWHPLMPDSFRVGPQDYSYEQFLANTSMLVDYGVEALVDAFSRQPAGRIGGGRNIDHHILHVAVDVIKESRVLRLQPFNEYRKRFGMKPYTSFQELTGEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEMGAPFSLKGLLGNPICSPEYWKASTFGGEVGFNLVKTATLKKLVCLNTKTCPYVSFHVPDPRQEDRPGVERPPTEL,COc1ccccc1O,d-erythrose,seq_b4d78790bd5d5898,84.68651042940353,1.927814237808399,s^(-1),0.2091793231467089,0.1789611331539429,0.1083000556434391 +fold1_WT_idx000637,kcat,CatPred,MTKIFAYAIREDEKPFLKEWEDAHKDVEVEYTDKLLTPETVALAKGADGVVVYQQLDYTAETLQALADNGITKMSLRNVGVDNIDMAKAKELGFQITNVPVYSPNAIAEHAAIQAARILRQDKAMDEKVARHDLRWAPTIGREVRDQVVGVIGTGHIGQVFMQIMEGFGAKVIAYDIFRNPELEKKGYYVDSLDDLYKQADVISLHVPDVPANVHMINDESIAKMKQDVVIVNVSRGPLVDTDAVIRGLDSGKIFGYAMDVYEGEVGIFNEDWEGKEFPDARLADLIARPNVLVTPHTAFYTTHAVRNMVVKAFDNNLELVEGKEAETPVKVG,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,d-threose,seq_9e6226e2d4addfd6,56.635978828423866,1.753092410737127,s^(-1),0.7654077239806027,0.6346320085229703,0.4278915723489621 +fold1_WT_idx000638,kcat,CatPred,MKIIAYAVRDDERPFFDTWMKENPDVEVKLVPELLTEDNVDLAKGFDGADVYQQKDYTAEVLNKLADEGVKNISLRNVGVDNLDVPTVKARGLNISNVPAYSPNAIAELSVTQLMQLLRQTPLFNKKLAKQDFRWAPDIAKELNTMTVGVIGTGRIGRAAIDIFKGFGAKVIGYDVYRNAELEKEGMYVDTLDELYAQADVITLHVPALKDNYHMLNADAFSKMKDGAYILNFARGTLIDSEDLIKALDSGKVAGAALDTYEYETKIFNKDLEGQTIDDKVFMNLFNRDNVLITPHTAFYTETAVHNMVHVSMNSNKQFIETGKADTQVKFD,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,d-threose,seq_14d85c7f6dddf899,55.39882821891558,1.743500578745741,s^(-1),0.5304609058217881,0.5088829098848037,0.1497563241818078 +fold1_WT_idx000644,kcat,CatPred,MTKVFAYAIRKDEEPFLNEWKEAHKDIDVDYTDKLLTPETAKLAKGADGVVVYQQLDYTADTLQALADAGVTKMSLRNVGVDNIDMDKAKELGFQITNVPVYSPNAIAEHAAIQAARVLRQDKRMDEKMAKRDLRWAPTIGREVRDQVVGVVGTGHIGQVFMRIMEGFGAKVIAYDIFKNPELEKKGYYVDSLDDLYKQADVISLHVPDVPANVHMINDKSIAEMKDGVVIVNCSRGRLVDTDAVIRGLDSGKIFGFVMDTYEDEVGVFNKDWEGKEFPDKRLADLIDRPNVLVTPHTAFYTTHAVRNMVVKAFNNNLKLINGEKPDSPVALNKNKF,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,l-threose,seq_9b2db7df90abad82,16.040534170081905,1.2052188267446655,s^(-1),0.7705164896933614,0.6682843354354786,0.3835253680018319 +fold1_MD_idx000646,kcat,CatPred,MKNVGFIGWRGMVGSVLMQRMVEERDFDAIRPVFFSTSDLGQAAPSFGGTTGTLQDAFDLEALKALDIIVTCQGGDYTNEIYPKLRESGWQGYWIDAASSLRMKDDAIIILDPVNQDVITDGLNNGIRTFVGGNCTVSLMLMSLGGLFANDLVDWVSVATYQAASGGGARHMRELLTQMGHLYGHVADELATPSSAILDIERKVTTLTRSGELPVDNFGVPLAGSLIPWIDKQLDNGQSREEWKGQAETNKILNTSSVIPVDGLCVRVGALRCHSQAFTIKLKKDVSIPTVEELLAAHNPWAKVVPNDREITMRELTPAAVTGTLTTPVGRLRKLNMGPEFLSAFTVGDQLLWGAAEPLRRMLRQLA,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,l-threose,seq_9f7bb865f693ae93,7.695931803272723,0.8862612105898441,s^(-1),0.8135497329156859,0.3956061387897722,0.7108860322717218 +fold1_WT_idx000649,kcat,CatPred,MDVTAKYELIGLMAYPIRHSLSPEMQNKALEKAGLPFTYMAFEVDNDSFPGAIEGLKALKMRGTGVSMPNKQLACEYVDELTPAAKLVGAINTIVNDDGYLRGYNTDGTGHIRAIKESGFDIKGKTMVLLGAGGASTAIGAQGAIEGLKEIKLFNRRDEFFDKALAFAQRVNENTDCVVTVTDLADQQAFAEALASADILTNGTKVGMKPLENESLVNDISLLHPGLLVTECVYNPHMTKLLQQAQQAGCKTIDGYGMLLWQGAEQFTLWTGKDFPLEYVKQVMGFGA,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,d-ribulose,seq_a5f65f831ba2bad5,0.5329401189509319,-0.273321585476507,s^(-1),0.846268067962116,0.7564117955436989,0.3794875998167659 +fold1_MD_idx000655,kcat,CatPred,MLPKLVITHRVHDEILQLLAPHCELMTNQTDSTLTREEILRRCRDAQAMMAFMPDRVDADFLQACPELRVVGCALKGFDNFDVDACTARGVWLTFVPDLLTVPTAELAIGLAVGLGRHLRAADAFVRSGEFQGWQPQFYGTGLDNATVGILGMGAIGLAMADRLQGWGATLQYHERKALDTQTEQRLGLRQVACSELFASSDFILLALPLNADTQHLVNAELLALVRPGALLVNPCRGSVVDEAAVLAALERGQLGGYAADVFEMEDWARADRPRLIDPALLAHPNTLFTPHIGSAVRAVRLEIERCAAQNIIQVLAGARPINAANRLPKAEPAAC,O=P(=O)[O-],d-xylulose,seq_d5ef3b30f3ca938b,1614.5648496217143,3.2080554933093595,s^(-1),0.8072143766197558,0.3701929078450603,0.7173229822073455 +fold1_WT_idx000655,kcat,CatPred,MNRWGLIGASTIAREWVIGAIRATGGEVVSMMSTSAERGAAYATENGIGKSVTSVEELVGDPDVDAVYVSTTNELHREQTLAAIRAGKHVLCEKPLAMTLEDAREMVVAAREAGVVLGTNHHLRNAAAHRAMRDAIAEGRIGRPIAARVFHAVYLPPHLQGWRLERPEAGGGVILDITVHDADTLRFVLNDDPAEAVAISHSAGMGKEGVEDGVMGGVRFQSGVIAQFHDAFTTKFAETGFEVHGTEGSLIGRNVMTQKPVGTVTLRNAEGESQLPLDPANLYETALAAFHSAIEGHGQPSATGEDGVWSLATGLAVVKAAATGQAAEIETGL,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,d-xylulose,seq_c0bbb080a3ffc717,257.17362534347467,2.4102264271016125,s^(-1),0.5298329858288321,0.5217072515210328,0.0924366625461197 +fold1_MD_idx000680,kcat,CatPred,MDLSAASHRIPLSDGNSIPIIGLGTYSEPKSTPKGACATSVKVAIDTGYRHIDGAYIYQNEHEVGEAIREKIAEGKVRREDIFYCGKLWATNHVPEMVRPTLERTLRVLQLDYVDLYIIEVPMAFKPGDEIYPRDENGKWLYHKSNLCATWEAMEACKDAGLVKSLGVSNFNRRQLELILNKPGLKHKPVSNQVECHPYFTQPKLLKFCQQHDIVITAYSPLGTSRNPIWVNVSSPPLLKDALLNSLGKRYNKTAAQIVLRFNIQRGVVVIPKSFNLERIKENFQIFDFSLTEEEMKDIEALNKNVRFFELLMWRDHPEYPFHDEY,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,nadp+,seq_e71bfc541e250692,0.1097369632398112,-0.9596470622412788,s^(-1),0.4253324294291411,0.3973818763295876,0.1516420782265649 +fold1_MD_idx000684,kcat,CatPred,MNKISQRLLFLFLHFYTIVCFIQNNTQKTFHNVLHNEQIRGKEKAFYRKEKRENIFIGNKMKHLNNMNNTHNNNHYMEKEEQDASNIYKIKEENKNEDICFIAGIGDTNGYGWGIAKELSKRNVKIIFGIWPPVYNIFMKNYKNGKFDNDMIIDKDKKMNILDMLPFDASFDTANDIDEETKNNKRYNMLQNYTIEDVANLIHQKYGKINMLVHSLADAKEVQKDLLNTSRKGYLDALSKSSYSLISLCKYFVNIMKPQSSIISLTYHASQKVVPGYGGGMSSAKAALESDTRVLAYHLGRNYNIRINTISAGPLKSRAATAINKLNNTYENNTNQNKNRNSHDVHNIMNNSGEKEEKKNSASQNYTFIDYAIEYSEKYAPLRQKLLSTDIGSVASFLLSRESRAITGQTIYVDNGLNIMFLPDDIYRNENE,C/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,xylitol,seq_b0104d733b792b98,4.161689910508155,0.619269717592992,s^(-1),0.3890948710437202,0.3340610695926809,0.1994944120899713 +fold1_MD_idx000687,kcat,CatPred,MNKISQRLLFLFLHFYTIVCFIQNNTQKTFHNVLHNEQIRGKEKAFYRKEKRENIFIGNKMKHLNNMNNTHNNNHYMEKEEQDASNIYKIKEENKNEDICFIAGIGDTNGYGWGIAKELSKRNVKIIFGIWPPVYNIFMKNYKNGKFDNDMIIDKDKKMNILDMLPFDASFDTANDIDEETKNNKRYNMLQNYTIEDVANLIHQKYGKINMLVHSLANAKEVQKDLLNTSRKGYLDALSKSSYSLISLCKYFVNIMKPQSSIISLTYHASQKVVPGYGGGMSSAKAALESDTRVLAYHLGRNYNIRINTISAGPLKSRAATAINKLNNTYENNTNQNKNRNSHDVHNIMNNSGEKEEKKNSASQNYTIIDYAIEYSEKYAPLRQKLLSTDIGSVASFLLSRESRAITGQTIYVDNGLNIMFLPDDIYRNENE,C/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,nad+,seq_f547fadbdbec68db,4.171462226473526,0.6202883153036634,s^(-1),0.3781321176308073,0.3192731214877877,0.2026044725059223 +fold1_WT_idx000690,kcat,CatPred,MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAHVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,nadp+,seq_d446e9e7dd34dcb0,0.0003561465785282,-3.448371223531791,s^(-1),2.0421204035269533,1.9581144305421672,0.57969269393672 +fold1_WT_idx000692,kcat,CatPred,MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEATKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAVEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,l-erythrulose,seq_66391f85e632a78f,0.0009275440431197,-3.0326654593628035,s^(-1),2.034973975599248,1.9197123123819384,0.6751471832536965 +fold1_MD_idx000693,kcat,CatPred,ADNLAEFHVQNQECDSCHTPDGELSNDSLTYENTQCVSCHGTLEEVAETTKHEHYNAHASHFPGEVACTSCHSAHEKSMVYCDSCHSFDFNMPYAKKWQRDEPTIAELAKDKSERQAALASAPHDTVDVVVVGSGGAGFSAAISATDSGAKVILIEKEPVIGGNAKLAAGGMNAAWTDQQKAKKITDSPELMFEDTMKGGQNINDPALVKVLSSHSKDSVDWMTAMGADLTDVGMMGGASVNRAHRPTGGAGVGAHVVQVLYDNAVKRNIDLRMNTRGIEVLKDDKGTVKGILVKGMYKGYYWVKADAVILATGGFAKNNERVAKLDPSLKGFISTNQPGAVGDGLDVAENAGGALKDMQYIQAHPTLSVKGGVMVTEAVRGNGAILVNREGKRFVNEITTRDKASAAILAQTGKSAYLIFDDSVRKSLSKIDKYIGLGVAPTADSLVKLGKMEGIDGKALTETVARYNSLVSSGKDTDFERPNLPRALNEGNYYAIEVTPGVHYTMGGVMIDTKAEVMNAKKQVIPGLYGAGEVTGGVHGANRLGGNAISDIITFGRLAGEEAAKYSKKN,O=C([O-])/C=C/C(=O)[O-],d-erythrose,seq_f18d535562c2a12b,110.5067917959632,2.043388970771031,s^(-1),0.8889398376247823,0.7420660094506202,0.4894405709934623 +fold1_WT_idx000696,kcat,CatPred,MNSPQNVSTKKVTVTGAAGQISYSLLWRIANGEVFGTDTPVELKLLEIPQALGGAEGVAMELLDSAFPLLRNITITADANEAFDGANAAFLVGAKPRGKGEERADLLANNGKIFGPQGKAINDNAADDIRVLVVGNPANTNALIASAAAPDVPASRFNAMMRLDHNRAISQLATKLGRGSAEFNNIVVWGNHSATQFPDITYATVGGEKVTDLVDHDWYVEEFIPRVANRGAEIIEVRGKSSAASAASSAIDHMRDWVQGTEAWSSAAIPSTGAYGIPEGIFVGLPTVSRNGEWEIVEGLEISDFQRARIDANAQELQAEREAVRDLL,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,l-ribulose,seq_76d71add26187636,59.10932815547599,1.7716560231278138,s^(-1),0.8309220757498393,0.5631112080118954,0.6110133086765014 +fold1_WT_idx000697,kcat,CatPred,MNSPQNVSTKKVTVTGAAGQISYSLLWRIANGEVFGTDTPVELKLLEIPQALGGAEGVAMELLDSAFPLLRNITITADANEAFDGANAAFLVGAKPRGKGEERADLLANNGKIFGPQGKAINDNAADDIRVLVVGNPANTNALIASAAAPDVPASRFNAMMRLDHNRAISQLATKLGRGSAEFNNIVVWGNHSATQFPDITYATVGGEKVTDLVDHDWYVEEFIPRVANRGAEIIEVRGKSSAASAASSAIDHMRDWVQGTEAWSSAAIPSTGAYGIPEGIFVGLPTVSRNGEWEIVEGLEISDFQRARIDANAQELQAEREAVRDLL,O=C([O-])C[C@H](O)C(=O)[O-],"1,4-dibromo-2,3-butanedione",seq_76d71add26187636,77.76840589362516,1.890803196824513,s^(-1),0.6190613280425676,0.4226055613207339,0.4523731506385132 +fold1_WT_idx000703,kcat,CatPred,MFATRQAFNLFQKRAFSASARQSSKVAILGAAGGIGQPLSLLMKLNPRVTELALYDIRGGPGVAADLSHINTNSTVTGYQPTPEGLRDALKGSEIVLIPAGVPRKRGMTRDDLFNTNASIVRDLAKAAADACPNANILVISNPVNSTVPIVAEVFKSKGVYNPKRLFGVTTLDVVRASRFISEVKNTDPANEEVTVVGGHSGVTIVPLISQSNHPDIEGETRDKLVNRIQFGGDEGVKAKDGAGSAALSMAFAGARSPSLCSSGQGVKGVVKPSFVDSPLYKDQGIDFFASRVELGPNGAEKVLPVGKVSPYEEKLLEAAFADLKKNIQKGIDFVKNNP,O=C([O-])C[C@H](O)C(=O)[O-],retinol,seq_956eb5c4513a75d1,2907.16853883564,3.463470210086411,s^(-1),0.8868424145521739,0.6855562756618823,0.562585159019805 +fold1_WT_idx000723,kcat,CatPred,MSDQVSLGVVGIGKIARDQHLPAIDAEPGFKLTACASRHAEVTGVRNYRDLRALLAAERELDAVSLCAPPQVRYAQARAALEAGKHVMLEKPPGATLGEVAVLEALARERGLTLFATWHSRCASAVEPAREWLATRAIRAVQVRWKEDVRRWHPGQQWIWEPGGLGVFDPGINALSIVTRILPRELVLREATLIVPSDVQTPIAAELDCADTDGVPVRAEFDWRHGPVEQWEIAVDTADGVLAISRGGAQLSIAGEPVELGPEREYPALYAHFHALIARGESDVDVRPLRLVADAFLFGRRVQTDAFGR,OC1OC[C@H](O)[C@H](O)[C@H]1O,nadh,seq_2c923696c9813207,1447.207207906716,3.1605307168881844,s^(-1),0.4977824226811826,0.3320523777967412,0.3708484309389455 +fold1_WT_idx000725,kcat,CatPred,MSDQVSLGVVGIGKIARDQHLPAIDAEPGFKLTACASRHAEVTGVRNYRDLRALLAAERELDAVSLCAPPQVRYAQARAALEAGKHVMLEKPPGATLGEVAVLEALARERGLTLFATWHSRCASAVEPAREWLATRAIRAVQVRWKEDVRRWHPGQQWIWEPGGLGVFDPGINALSIVTRILPRELVLREATLIVPSDVQTPIAAELDCADTDGVPVRAEFDWRHGPVEQWEIAVDTADGVLAISRGGAQLSIAGEPVELGPEREYPALYAHFHALIARGESDVDVRPLRLVADAFLFGRRVQTDAFGR,OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@H]1O,nad+,seq_2c923696c9813207,92.14439198919597,1.964468908711255,s^(-1),0.6314568039802749,0.4359887330581258,0.456783887565393 +fold1_MD_idx000726,kcat,CatPred,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTATDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGVIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,CSCC[C@H](N)C(=O)O,nad+,seq_deb8d40e06a85bef,11.39107331879295,1.0565646472105896,s^(-1),0.564173884001328,0.5020374875964466,0.2573917878196419 +fold1_MD_idx000737,kcat,CatPred,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFILGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,N[C@@H](Cc1ccccc1)C(=O)O,quercetin,seq_73815d95de62bee0,16.810313426373412,1.2255758108859602,s^(-1),0.7032713395981127,0.6361614342545537,0.299815287581059 +fold1_MD_idx000738,kcat,CatPred,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFIAGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,N[C@@H](Cc1ccc(O)cc1)C(=O)O,nad+,seq_d62dc4a35feeb660,8.988499824422929,0.9536872142759456,s^(-1),0.8112336331903484,0.7904407904525586,0.1824920940971067 +fold1_MD_idx000743,kcat,CatPred,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFIVGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,CC(C)C[C@H](N)C(=O)O,d-mannitol,seq_3191dc3f91aa65f0,17.185115950804157,1.2351524667394376,s^(-1),0.4064519561213611,0.3066214668080716,0.2668079247836307 +fold1_MD_idx000748,kcat,CatPred,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFIAGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,CSCC[C@H](N)C(=O)O,d-allitol,seq_d62dc4a35feeb660,8.528666778689917,0.9308811465354102,s^(-1),0.5594710169695124,0.5209338144900088,0.2040484740197523 +fold1_WT_idx000751,kcat,CatPred,MGSTPTDLPGEDVADNRSGVGGGISDVYGEDSATLDQLVTPWVTSVASGYTLMRDPRYNKGLAFTDKERDAHYLTGLLPPVILSQDVQERKVMHNLRQYTVPLQRYMALMDLQERNERLFYKLLIDNVEELLPVVYTPTVGEACQKYGSIFRKPQGLYISLNEKGKILEVLKNWPQRGIQVIVVTDGERILGLGDLGCQGMGIPVGKLSLYTALGGIRPSACLPITIDVGTNNEKLLNDEFYIGLKQRRATGQEYAEFLHEFMCAVKQNYGEKVLVQFEDFANHNAFDLLSKYSDSHLVFNDDIQGTASVVLAGLIAAQKVLGKKLADHTFLFLGAGEAGTGIAELIALKISKETGAPITETRKKIWLVDSKGLIVSSRKESLQHFKQPWAHEHKPVKDLIGAVNAIKPTVLIGTSGVGQTFTKEVVEAMATNNEKPLILALSNPTSQAECTAEQAYTWTKGRAIFGSGSPFDPVVYDGKTYLPGQANNCYIFPGLGLGLIMSGAIRVRDDMLLAASEALAAQVTEEHYANGLIYPPFSNIREISANIAACVAAKTYDLGLASNLPRAKDLVKFAESSMYSPVYRNYR,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,d-altritol,seq_73f040dfc56d9d45,116.81699581666192,2.067506033293654,s^(-1),0.42500571010276,0.4011374904542162,0.140422816422563 +fold1_MD_idx000755,kcat,CatPred,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFILGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,CCC(C)C(=O)C(=O)[O-],d-mannitol,seq_73815d95de62bee0,4.815216497403771,0.6826158182547527,s^(-1),0.5130858153587182,0.4504312970845011,0.2457004284267623 +fold1_WT_idx000766,kcat,CatPred,MNKNKNIGIILAGGVGSRMGLGYPKQFSKIAGKTALEHTLAIFQEHKEIDEIIIVSERTSYRRIEDIVSKLDFSKVNRIIFGGKERSDSTLSAITALQDEPENTKLIIHDAVRPLLATEIISECIAKLDKYNAVDVAIPAVDTIVHVNNDTQEIIKIPKRAEYYQGQTPQAFKLGTLKKAYDIYTQGGIEGTCDCSIVLKTLPEERVGIVSGSETNIKLTRPVDLFIADKLFQSRSHFSLRNITSIDRLYDMKDQVLVVIGGSYGIGAHIIDIAKKFGIKTYSLSRSNGVDVGDVKSIEKAFAEIYAKEHKIDHIVNTAAVLNHKTLVSMSYEEILTSINVNYTGMINAVITAYPYLKQTHGSFLGFTSSSYTRGRPFYAIYSSAKAAVVNLTQAISEEWLPDNIKINCVNPERTKTPMRTKAFGIEPEGTLLDAKTVAFASLVVLASRETGNIIDVVLKDEEYITNILADLYK,O=C(CO)[C@H](O)[C@H](O)CO,1-(4-hydroxyphenyl)-2-aminoethanol,seq_b37c7f4a7f658702,4.197592667162645,0.6230002925154252,s^(-1),0.4732899680812841,0.4388328047701739,0.1772827215041706 +fold1_MD_idx000771,kcat,CatPred,MSLVEKTSIIKDFTLFEKMSEHEQVVFCNDPATGLRAIIAIHDTTLGPALGGCRMQPYNSVEEALEDALRLSKGMTYKCAASDVDFGGGKAVIIGDPQKDKSPELFRAFGQFVDSLGGRFYTGTDMGTNMEDFIHAMKETNCINGVPEAYGGGGDSSIPTAMGVLYGIKATNKMLFGKDDLGGVTYAIQGLGKVGYKVAEGLLEEGAHLFVTDINEQTLEAIQEKAKTTSGSVTVVASDEIYSQEADVFVPCAFGGVVNDETMKQFKVKAIAGSANNQLLTEDHGRHLADKGILYAPDYIVNSGGLIQVADELYEVNKERVLAKTKHIYDAILEVYQQAELDQITTMEAANRMCEQRMAARGRRNSFFTSSVKPKWDIRN,N[C@@H](Cc1ccc(O)cc1)C(=O)O,prostaglandin e2,seq_5f80aaa75e5afd79,27.09788894282724,1.4329354585425766,s^(-1),0.5547695435902316,0.5224823663267176,0.1864977838285152 +fold1_WT_idx000776,kcat,CatPred,MALKVATVAGSAAKAVLGPALLCRPWEVLGAHEVPSRNIFSEQTIPPSAKYGGRHTVTMIPGDGIGPELMLHVKSVFRHACVPVDFEEVHVSSNADEEDIRNAIMAIRRNRVALKGNIETNHNLPPSHKSRNNILRTSLDLYANVIHCKSLPGVVTRHKDIDILIVRENTEGEYSSLEHESVAGVVESLKIITKAKSLRIAEYAFKLAQESGRKKVTAVHKANIMKLGDGLFLQCCREVAARYPQITFENMIVDNTTMQLVSRPQQFDVMVMPNLYGNIVNNVCAGLVGGPGLVAGANYGHVYAVFETATRNTGKSIANKNIANPTATLLASCMMLDHLKLHSYATSIRKAVLASMDNENMHTPDIGGQGTTSEAIQDVIRHIRVINGRAVEA,O=C(O)CC(C(=O)O)C(O)C(=O)O,nad+,seq_090df17f30f342b7,36.842396733899335,1.56634787490292,s^(-1),0.9646393430826306,0.4522628916809236,0.8520489064785531 +fold1_MD_idx000783,kcat,CatPred,MDQTCSLESFLNHVQKRDPHQTEFAQAVREVMTTLWPFLEQNPRYRHMSLLERLVEPERVIQFRVVWLDDKNQVQVNRAWRVQFNSAIGPYKGGMRFHPSVNLSILKFLGFEQTFKNALTTLPMGGGKGGSDFDPKGKSEGEVMRFCQALMTELYRHLGPDTDVPAGDIGVGGREVGFMAGMMRKLSNNSSCVFTGKGLSFGGSLIRPEATGYGLVYFTEAMLKRHGLGFEGMRVAVSGSGNVAQYAIEKAMAFGARVVTASDSSGTVVDESGFTPEKLARLCEIQASRDGRVADYAREFGLTYLEGQQPWSVPVDIALPCATQNELDVDAARVLIANGVKAVAEGANMPTTIEATDLFLEAGVLFAPGKAANAGGVATSGLEMAQNAARLSWKAEKVDARLHHIMLDIHHACVEYGGDNKHTNYVQGANIAGFVKVADAMLAQGVI,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,nadph,seq_56c6040b7bba430e,64.00384549695893,1.8062060681704089,s^(-1),0.8608023821099164,0.8027685058893071,0.310714446072847 +fold1_WT_idx000784,kcat,CatPred,MGKHIRILKNQYLQFMSKRCIQSKAAFNICGKINVENPIVELDGDEMTRIIWKDIKEKLILPYVNLKIKYFDLSIENRDKTNDQVTIEAAEEIKKTSVGIKCATITPDAARVKEFNLKEMWKSPNGTIRNILDGTVFRTPILIKNIPKLVPNWKKPIVIGRHAYADQYKQKSLKIEKSGKFEIVFTPDDNSQVLRETVFHFKSPGVCLGMYNTEESIRNFALSCFQYALDLKMPVYMSTKSTILKIYDGLFKDIFDEIYEKQFKKSFEQHNLWYEHKLIDDMVAQVLKSEGGFLWACKNYDGDIQSDAVAQGYGSLGLMSSVLLCPDGVTCVSEAAHGTVTRHYRAYQKGEKTSTNPIASIFAWTKGLEHRAKLDKNDNLKQFCYALEKACIETVEDGLMSKDLAGCIKGIKNVTEKDYIFTQDLINAINEKLKLKILQNQSKNDPQATSYKLKNDNWNFYAPQEHST,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,nadph,seq_76db4f847c9862ac,10.92280909440558,1.038334343250718,s^(-1),0.5119191097396909,0.3165650268287363,0.4023030682279209 +fold1_WT_idx000789,kcat,CatPred,MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGRHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL,O=C(O)CCC(=O)C(=O)O,nadph,seq_44507388c11bef43,40.36082896620957,1.6059600775785825,s^(-1),0.8912019137854224,0.8375851743543408,0.3044534887903372 +fold1_MD_idx000795,kcat,CatPred,MTDVTGAPADVLHTLFHSDQGGHEQVVLCQDRASGLKAVIALHSTALGPALGGTRFYPYANEAEAVADALNLARGMSYKNAMAGLEHGGGKAVIIGDPEQIKSEELLLAYGRFVASLGGRYVTACDVGTYVADMDVVARECRWTTGRSPENGGAGDSSVLTSFGVYQGMRAAAQHLWGDPTLRDRTVGIAGVGKVGHHLVEHLLAEGAHVVVTDVRKDVVRSLTERHPSVVAVADTDALIRVENLDIYAPSALGGALNDETVPVLTAKVVCGAANNQLAHPGVEKDLADRGILYAPDYVVNAGGVIQVADELHGFDFDRCKAKAAKIYDTTLAIFARAKEDGIPPAAAADRIAEQRMAEARARR,CC(C)[C@H](N)C(=O)O,nadp+,seq_661ac7a557dea01a,4.932300743339448,0.6930495495114376,s^(-1),0.537773572809427,0.4193811000863152,0.3366302251768371 +fold1_MD_idx000798,kcat,CatPred,MKRHYEAVVIGGGIIGSAIAYYLAKENKNTALFESGTMGGRTTSAAAGMLGAHAECEERDAFFDFAMHSQRLYKGLGEELYALSGVDIRQHNGGMFKLAFSEEDVLQLRQMDDLDSVSWYSKEEVLEKEPYASGDIFGASFIQDDVHVEPYFVCKAYVKAAKMLGAEIFEHTPVLHVERDGEALFIKTPSGDVWANHVVVASGVWSGMFFKQLGLNNAFLPVKGECLSVWNDDIPLTKTLYHDFCYIVPRKSGRLVVGATMKPGDWSETPDLGGLESVMKKAKTMLPAIQNMKVDRFWAGLRPGTKDGKPYIGRHPEDSRILFAAGHFRNGILLAPATGALISDLIMNKEVNQDWLHAFRIDRKEAVQI,O=O,nadph,seq_1af8885998b3af7f,2.5411111224530325,0.405023657105841,s^(-1),0.4324425611074722,0.1526435447116642,0.404606619959496 +fold1_WT_idx000803,kcat,CatPred,MSMLSRRLFSTSRLAAFSKIKVKQPVVELDGDEMTRIIWDKIKKKLILPYLDVDLKYYDLSVESRDATSDKITQDAAEAIKKYGVGIKCATITPDEARVKEFNLHKMWKSPNGTIRNILGGTVFREPIVIPRIPRLVPRWEKPIIIGRHAHGDQYKATDTLIPGPGSLELVYKPSDPTTAQPQTLKVYDYKGSGVAMAMYNTDESIEGFAHSSFKLAIDKKLNLFLSTKNTILKKYDGRFKDIFQEVYEAQYKSKFEQLGIHYEHRLIDDMVAQMIKSKGGFIMALKNYDGDVQSDIVAQGFGSLGLMTSILVTPDGKTFESEAAHGTVTRHYRKYQKGEETSTNSIASIFAWSRGLLKRGELDNTPALCKFANILESATLNTVQQDGIMTKDLALACGNNERSAYVTTEEFLDAVEKRLQKEIKSIE,O=C(O)CC(C(=O)O)C(O)C(=O)O,20alpha-hydroxy-4-pregnen-3-one,seq_b7e955b362d0ef1e,53.790186216134245,1.730703047767615,s^(-1),0.6790225570742484,0.5788390606653373,0.3549886968112096 +fold1_MD_idx000813,kcat,CatPred,MRVVVIGAGVIGLSTALCIHERYHSVLQPLDVKVYADRFTPFTTTDVAAGLWQPYTSEPSNPQEANWNQQTFNYLLSHIGSPNAANMGLTPVSGYNLFREAVPDPYWKDMVLGFRKLTPRELDMFPDYRYGWFNTSLILEGRKYLQWLTERLTERGVKFFLRKVESFEEVARGGADVIINCTGVWAGVLQPDPLLQPGRGQIIKVDAPWLKNFIITHDLERGIFNSPYIIPGLQAVTLGGTFQVGNWNEINNIQDHNTIWEGCCRLEPTLKDAKIVGEYTGFRPVRPQVRLEREQLRFGSSNTEVIHNYGHGGYGLTIHWGCALEVAKLFGKVLEERNLLTMPPSHL,CSCC[C@@H](N)C(=O)O,sepiapterin,seq_e0894cd72da164e7,18.92782424751586,1.2771006947031065,s^(-1),0.565316885339138,0.5249404047576507,0.2098112301627776 +fold1_MD_idx000821,kcat,CatPred,MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTRDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL,C[C@@H](N)C(=O)O,nadph,seq_d20e07b867aecbab,1802.164555561761,3.2557944438625674,s^(-1),1.006518546136948,0.982695647233566,0.2176897990853913 +fold1_WT_idx000822,kcat,CatPred,MAQADIALIGLAVMGQNLILNMNDHGFVVCAFNRTVSKVDDFLANEAKGTKVLGAHSLEEMVSKLKKPRRIILLVKAGQAVDNFIEKLVPLLDIGDIIIDGGNSEYRDTMRRCRDLKDKGILFVGSGVSGGEDGARYGPSLMPGGNKEAWPHIKAIFQGIAAKVGTGEPCCDWVGDDGAGHFVKMVHNGIEYGDMQLICEAYHLMKDVLGLGHKEMAKAFEEWNKTELDSFLIEITASILKFQDADGKHLLPKIRDSAGQKGTGKWTAISALEYGVPVTLIGEAVFARCLSSLKDERIQASKKLKGPQNIPFEGDKKSFLEDIRKALYASKIISYAQGFMLLRQAATEFGWTLNYGGIALMWRGGCIIRSVFLGKIKDAFDRNPGLQNLLLDDFFKSAVENCQDSWRRAISTGVQAGIPMPCFTTALSFYDGYRHAMLPANLIQAQRDYFGAHTYELLAKPGQFIHTNWTGHGGSVSSSSYNA,O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,l-glyceraldehyde,seq_34cf0b2e9f223357,8.986008002152202,0.9535668010018316,s^(-1),0.631090757992535,0.5867399374521319,0.2324043687675874 +fold1_WT_idx000823,kcat,CatPred,MAQADIALIGLAVMGQNLILNMNDHGFVVCAFNRTVSKVDDFLANEAKGTKVVGAQSLKEMVSKLKKPRRIILLVKAGQAVDDFIEKLVPLLDTGDIIIDGGNSEYRDTTRRCRDLKAKGILFVGSGVSGGEEGARYGPSLMPGGNKEAWPHIKTIFQGIAAKVGTGEPCCDWVGDEGAGHFVKMVHNGIEYGDMQLICEAYHLMKDVLGMAQDEMAQAFEDWNKTELDSFLIEITANILKFQDTDGKHLLPKIRDSAGQKGTGKWTAISALEYGVPVTLIGEAVFARCLSSLKDERIQASKKLKGPQKFQFDGDKKSFLEDIRKALYASKIISYAQGFMLLRQAATEFGWTLNYGGIALMWRGGCIIRSVFLGKIKDAFDRNPELQNLLLDDFFKSAVENCQDSWRRAVSTGVQAGIPMPCFTTALSFYDGYRHEMLPASLIQAQRDYFGAHTYELLAKPGQFIHTNWTGHGGTVSSSSYNA,O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,nadph,seq_4a06ce8022e67569,12.158178883537126,1.084868528879115,s^(-1),0.627143974221214,0.5958327513406138,0.1956857093194419 +fold1_MD_idx000824,kcat,CatPred,MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTFGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL,C[C@@H](N)C(=O)O,dimethylglyoxal,seq_eda42b06cdea5f27,1730.165753239637,3.238087711376793,s^(-1),1.0110138899494212,0.9854825684585312,0.2257724361719932 +fold1_WT_idx000825,kcat,CatPred,MAQADIALIGLAVMGQNLILNMNDHGFVVCAFNRTVSKVDDFLANEAKGTKVLGAHSLEEMVSKLKKPRRIILLVKAGQAVDNFIEKLVPLLDIGDIIIDGGNSEYRDTMRRCRDLKDKGILFVGSGVSGGEDGARYGPSLMPGGNKEAWPHIKAIFQGIAAKVGTGEPCCDWVGDDGAGHFVKMVHNGIEYGDMQLICEAYHLMKDVLGLGHKEMAKAFEEWNKTELDSFLIEITASILKFQDADGKHLLPKIRDSAGQKGTGKWTAISALEYGVPVTLIGEAVFARCLSSLKDERIQASKKLKGPQNIPFEGDKKSFLEDIRKALYASKIISYAQGFMLLRQAATEFGWTLNYGGIALMWRGGCIIRSVFLGKIKDAFDRNPGLQNLLLDDFFKSAVENCQDSWRRAISTGVQAGIPMPCFTTALSFYDGYRHAMLPANLIQAQRDYFGAHTYELLAKPGQFIHTNWTGHGGSVSSSSYNA,O=C(O)C[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,nadp+,seq_34cf0b2e9f223357,7.601966696410379,0.8809259626629174,s^(-1),0.6731243491352005,0.6267737905944868,0.2454608009897014 +fold1_WT_idx000827,kcat,CatPred,MSMDVGVVGLGVMGANLALNIAEKGFKVAVFNRTYSKSEEFMKANASAPFAGNLKAFETMEAFAASLKKPRKALILVQAGAATDSTTEQLKKVFEKGDILVDTGNAHFKDQGRRAQQLEAAGLRFLGMGISGGEEGARKGPAFFPGGTLSVWEEIRPIVEAAAAKADDGRPCVTMNGSGGAGSCVKMYHNSGEYAILQIWGEVFDILRAMGLNNDEVAAVLEDWKSKNFLKSYMLDISIAAARAKDKDGSYLTEHVMDRIGSKGTGLWSAQEALEIGVPAPSLNMAVVSRQFTMYKTERQANASNAPGITQSPGYTLKNKSPSGPEIKQLYDSVCIAIISCYAQMFQCLREMDKVHNFGLNLPATIATFRAGCILQGYLLKPMTEAFEKNPNISNLMCAFQTEIRAGLQNYRDMVALITSKLEVSIPVLSASLNYVTAMFTPTLKYGQLVSLQRDVFGRHGYERVDKDGRESFQWPELQ,O=C(O)C[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,nad+,seq_974a7fee076eaab2,14.15770497284127,1.1509928579856232,s^(-1),0.7357255519934094,0.7116219609642842,0.1867786725762707 +fold1_MD_idx000827,kcat,CatPred,MTDLEKPNLAGHMFDVGLIGGGISGLAAAKLLSEYKINVLVLEARDRVGGRTYTVRNEHVKWVDVGGAYVGPTQNRILRLSKELGIETYKVNVNERLVQYVKGKTYPFRGAFPPVWNPLAYLDYNNLWRTMDEMGKEIPVDAPWQARHAQEWDKMTMKDLIDKICWTKTAREFAYLFVNINVTSEPHEVSALWFLWYVRQCGGTARIFSVTNGGQERKFVGGSGQVSEQIMGLLGDKVKLSSPVTYIDQTDDNIIVETLNHEHYECKYVISAIPPILTAKIHFKPELPPERNQLIQRLPMGAVIKCMVYYKEAFWKKKDYCGCMIIEDEEAPIAITLDDTKPDGSLPAIMGFILARKADRQAKLHKDIRKRKICELYAKVLGSQEALYPVHYEEKNWCEEQFSGGCYTAYFPPGIMTQYGRVIRQPVGRIYFAGTETATQWSGYMEGAVEAGERAAREVLNALGKVAKKDIWVEEPESKDVPAIEITHTFLERNLPSVPGLLKITGVSTSVALLCFVLYKIKKLPC,NCCc1c[nH]c2ccc(O)cc12,nad+,seq_627dfe9c89c3347c,0.267723931345681,-0.5723128062996448,s^(-1),1.1005567447800713,1.0707360010015476,0.2544593575408865 +fold1_MD_idx000830,kcat,CatPred,MTDLEKPNLAGHMFDVGLIGGGISGLAAAKLLSEYKINVLVLEARDRVGGRTYTVRNEHVKWVDVGGAYVGPTQNRILRLSKELGIETYKVNVNERLVQYVKGKTYPFRGAFPPVWNPLAYLDYNNLWRTMDEMGKEIPVDAPWQARHAQEWDKMTMKDLIDKICWTKTAREFAYLFVNINVTSEPHEVSALWFLWYVRQCGGTARIFSVTNGGQERKFVGGSGQVSEQIMGLLGDKVKLSSPVTYIDQTDDNIIVETLNHEHYECKYVISAIPPILTAKIHFKPELPPERNQLIQRLPMGAVIKCMVYYKEAFWKKKDYCGCMIIEDEEAPIAITLDDTKPDGSLPAIMGFILARKADRQAKLHKDIRKRKICELYAKVLGSQEALYPVHYEEKNWCEEQYSGGCFTAYFPPGIMTQYGRVIRQPVGRIYFAGTETATQWSGYMEGAVEAGERAAREVLNALGKVAKKDIWVEEPESKDVPAIEITHTFLERNLPSVPGLLKITGVSTSVALLCFVLYKIKKLPC,NCCc1ccccc1,d-xylose,seq_6bc75aa33c6a31ed,0.3612282668291025,-0.4422182726232829,s^(-1),0.9268970668107666,0.8587785324655949,0.348765830663845 +fold1_MD_idx000831,kcat,CatPred,MTDLEKPNLAGHMFDVGLIGGGISGLAAAKLLSEYKINVLVLEARDRVGGRTYTVRNEHVKWVDVGGAYVGPTQNRILRLSKELGIETYKVNVNERLVQYVKGKTYPFRGAFPPVWNPLAYLDYNNLWRTMDEMGKEIPVDAPWQARHAQEWDKMTMKDLIDKICWTKTAREFAYLFVNINVTSEPHEVSALWFLWYVRQCGGTARIFSVTNGGQERKFVGGSGQVSEQIMGLLGDKVKLSSPVTYIDQTDDNIIVETLNHEHYECKYVISAIPPILTAKIHFKPELPPERNQLIQRLPMGAVIKCMVYYKEAFWKKKDYCGCMIIEDEEAPIAITLDDTKPDGSLPAIMGFILARKADRQAKLHKDIRKRKICELYAKVLGSQEALYPVHYEEKNWCEEQASGGCYTAYFPPGIMTQYGRVIRQPVGRIYFAGTETATQWSGYMEGAVEAGERAAREVLNALGKVAKKDIWVEEPESKDVPAIEITHTFLERNLPSVPGLLKITGVSTSVALLCFVLYKIKKLPC,NCCc1ccc(O)cc1,nadp+,seq_d5faca06bb64386a,0.3663541924958603,-0.4360988341034139,s^(-1),1.0224600418560887,1.0052715922622797,0.1866910897252892 +fold1_WT_idx000844,kcat,CatPred,MSEGPVKFEKNTVISVFGASGDLAKKKTFPALFGLFREGYLDPSTKIFGYARSKLSMEEDLKSRVLPHLKKPHGEADDSKVEQFFKMVSYISGNYDTDEGFDELRTQIEKFEKSANVDVPHRLFYLALPPSVFLTVAKQIKSRVYAENGITRVIVEKPFGHDLASARELQKNLGPLFKEEELYRIDHYLGKELVKNLLVLRFGNQFLNASWNRDNIQSVQISFKERFGTEGRGGYFDSIGIIRDVMQNHLLQIMTLLTMERPVSFDPESIRDEKVKVLKAVAPIDTDDVLLGQYGKSEDGSKPAYVDDDTVDKDSKCVTFAAMTFNIENERWEGVPIMMRAGKALNESKVEIRLQYKAVASGVFKDIPNNELVIRVQPDAAVYLKFNAKTPGLSNATQVTDLNLTYASRYQDFWIPEAYEVLIRDALLGDHSNFVRDDELDISWGIFTPLLKHIERPDGPTPEIYPYGSRGPKGLKEYMQKHKYVMPEKHPYAWPVTKPEDTKDN,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,d-ribose,seq_11f0f1251947c82f,79.62048384773054,1.9010248124312112,s^(-1),0.4650079573977084,0.2619542663519024,0.3842035434287737 +fold1_WT_idx000856,kcat,CatPred,MDPKYQRVELNDGHFMPVLGFGTYAPPEVPRNRAVEVTKLAIEAGFRHIDSAYLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCTFFQPQMVQPALESSLKKLQLDYVDLYLLHFPMALKPGETPLPKDENGKVIFDTVDLSATWEVMEKCKDAGLAKSIGVSNFNCRQLEMILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSKDIVLVAHSALGTQRHKLWVDPNSPVLLEDPVLCALAKKHKQTPALIALRYQLQRGVVVLAKSYNEQRIRENIQVFEFQLTSEDMKVLDGLNRNYRYVVMDFLMDHPDYPFSDEY,CC(=O)C(C)=O,nadph,seq_112e3348a1c0407a,524.2304451095108,2.7195222393482976,s^(-1),0.5822700513110004,0.2569027166976454,0.5225317280386756 +fold1_MD_idx000861,kcat,CatPred,MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPGRKSIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNSHSYCFEILERR,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,nadph,seq_d92660ec9e0a6e56,17.850061065888838,1.2516397061923683,s^(-1),0.3111027095516114,0.2351033997730124,0.2037431895929908 +fold1_MD_idx000863,kcat,CatPred,MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPGRKNIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNAHSYCFEILERR,N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2,nadph,seq_7554da2b38e2179d,10.483099997571442,1.0204897285215682,s^(-1),0.3152819814961965,0.2710922428647748,0.1609711890827484 +fold1_WT_idx000863,kcat,CatPred,MSSKLHCVKLNDGHFIPALGFGTYKPKEVPKSKSLEAAHLAIDVGYRHIDTASAYQVEEEIGQAIQSKIKAGVVKREDMFITTKLWCSCFRTEMVRPALEKSLKNLQLDYVDLFLIHYPVPIKSSVDESPLDEKGKFLLDTVDFCDTWEMLEKCKDAGLVKSIGVSNFNHKQLERLLNKPGLKYKPVCNQVECHLYLNQSKLLDYCKSKDIVLVAYGALGTQRYKEWVDQNSPVLLDDPILCDVAKKNKRSPALIALRYLFQRGVVPLAQSFKENEMRENLQVFEFQLSPEDMKTLDGLNKNFRYLSAEFLADHPEYPFSEEY,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,nadph,seq_7387819660421880,10.33203414014066,1.0141858325429176,s^(-1),1.2796683643789664,0.5302888740921005,1.1646221845759557 +fold1_MD_idx000867,kcat,CatPred,MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPGRKNIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNTHSYCFEILERR,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,nadph,seq_fefa46e9f5bc3d11,14.044155147192962,1.1474956185145904,s^(-1),0.3508043184959854,0.2451753112972238,0.2509038393603059 +fold1_MD_idx000876,kcat,CatPred,MNQQKSLTLIVALTTSYGIGRSNSLPWKLKKEISYFQRVTSFVPTFDSFESMNVVLMGRKTWESIPLQFRPLKGRINVVITRNESLDLGNGIHSAKSLDHALELLYRTYGSESSVQINRIFVIGGAQLYKAAMDHPKLDRIMATIIYKDIHCDVFFPLKFRDKEWSSVWKKEKHSDLESWVGTKVPHGKINEDGFDYEFEMWTRDL,N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2,nadph,seq_2533c9bcd75da2f9,108.79859452685685,2.036623285130791,s^(-1),0.3965479708528455,0.2803139907339382,0.280489500313867 +fold1_MD_idx000880,kcat,CatPred,MASTPRIVIIGAGIVGTNLADELVTRGWNNITVLDQGPLNMPGGSTSHAPGLVFQTNPSKTMASFAKYTVEKLLSLTEDGVSCFNQVGGLEVATTETRLADLKRKLGYAAAWGIEGRLLSPAECQELYPLLDGENILGGLHVPSDGLASAARAVQLLIKRTESAGVTYRGSTTVTGIEQSGGRVTGVQTADGVIPADIVVSCAGFWGAKIGAMIGMAVPLLPLAQQYVKTTPVPAQQGRNDQPNGARLPILRHQDQDLYYREHGDRYGIGSYAHRPMPVDVDTLGAYAPETVSEHHMPSRLDFTLEDFLPAWEATKQLLPALADSEIEDGFNGIFSFTPDGGPLLGESKELDGFYVAEAVWVTHSAGVAKAMAELLTTGRSETDLGECDITRFEDVQLTPEYVSETSQQNFVEIYDVLHPLQPRLSPRNLRVSPFHARHKELGAFFLEAGGWERPYWFEANAALLKEMPAEWLPPARDAWSGMFSSPIAAAEAWKTRTAVAMYDMTPLKRLEVSGPGALKLLQELTTADLAKKPGAVTYTLLLDHAGGVRSDITVARLSEDTFQLGANGNIDTAYFERAARHQTQSGSATDWVQVRDTTGGTCCIGLWGPLARDLVSKVSDDDFTNDGLKYFRAKNVVIGGIPVTAMRLSYVGELGWELYTSADNGQRLWDALWQAGQPFGVIAAGRAAFSSLRLEKGYRSWGTDMTTEHDPFEAGLGFAVKMAKESFIGKGALEGRTEEASARRLRCLTIDDGRSIVLGKEPVFYKEQAVGYVTSAAYGYTVAKPIAYSYLPGTVSVGDSVDIEYFGRRITATVTEDPLYDPKMTRLRG,CN(C)CC(=O)O,nadph,seq_cff35a90e412e507,10.668670764033322,1.0281103129758906,s^(-1),0.2533927694402263,0.1986196761099782,0.157347131739206 +fold1_WT_idx000887,kcat,CatPred,MNSKQQTVRLSDGHFIPVLGFGTYAPREVPKSKALEATKIAIDAGFRHIDSAAVYQNEKEVGLAIRSKIADGTVKREDIFYTSKVWCTFNHPERVQVCLEQSLKQLQLEYVDLYLIHFPMALKPEEDLKAKDENEKLLFDVVDICDTWKAMEKCKDAGLAKSIGVSNFNRRQLEKILNKPGLKHRPVCNQVECHPYLNQRKLLDFCKSKDIVLVAYSALGSHRETRCVDKSLPVLLADPVLCAIAKKYNWTPALIALRYQLERGVVVLAKSFTEKRIKENMQVFEFQLTSEDMKVLDGLNKNIRYMSGSRFQGHPDFPFLDEY,C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12,nadph,seq_9beffca0770cef69,0.2935045851515659,-0.5323851097810361,s^(-1),1.4266017022108863,1.032400510755353,0.9845514725716908 +fold1_MD_idx000887,kcat,CatPred,STPAITLENPDIKYPLRLIDKEVVNHDTRRFRFALPSPEHILGLPVGQEIYLSARIDGNLVIRPYTPVSSDDDKGFVDLVIKVYFKDTHPKFPAGGKMSQYLESMKIGDTIEFRGPNGLLVYQGKGKFAIRPDKKSSPVIKTVKSVGMIAGGTGITPMLQVIRAIMKDPDDHTVCHLLFANQTEKDILLRPELEELRNEHSARFKLWYTVDRAPEAWDYSQGFVNEEMIRDHLPPPEEEPLVLMCGPPPMIQYACLPNLERVGHPKERCFAF,[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+3],nadph,seq_80288fc9ed1c9769,1217.086715232958,3.085321522030835,s^(-1),0.4125428209313712,0.0769736049124035,0.4052982152055479 +fold1_MD_idx000891,kcat,CatPred,STPAITLENPDIKYPLRLIDKEVVNHDTRRFRFALPSPEHILGLPVGQHIYLSARIDGNLVIAPYTPVSSDDDKGFVDLVIKVYFKDTHPKFPAGGKMSQYLESMKIGDTIEFRGPNGLLVYQGKGKFAIRPDKKSSPVIKTVKSVGMIAGGTGITPMLQVIRAIMKDPDDHTVCHLLFANQTEKDILLRPELEELRNEHSARFKLWYTVDRAPEAWDYSQGFVNEEMIRDHLPPPEEEPLVLMCGPPPMIQYACLPNLERVGHPKERCFAF,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,nadph,seq_212ec042baece411,408.1663071795321,2.6108371522420564,s^(-1),0.2340438764902929,0.1097198342265054,0.2067319377839613 +fold1_WT_idx000893,kcat,CatPred,MNSKQQTVRLSDGHFIPVLGFGTYAPREVPKSKALEATKIAIDAGFRHIDSAAVYQNEKEVGLAIRSKIADGTVKREDIFYTSKVWCTFNHPERVQVCLEQSLKQLQLEYVDLYLIHFPMALKPEEDLKAKDENEKLLFDVVDICDTWKAMEKCKDAGLAKSIGVSNFNRRQLEKILNKPGLKHRPVCNQVECHPYLNQRKLLDFCKSKDIVLVAYSALGSHRETRCVDKSLPVLLADPVLCAIAKKYNWTPALIALRYQLERGVVVLAKSFTEKRIKENMQVFEFQLTSEDMKVLDGLNKNIRYMSGSRFQGHPDFPFLDEY,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O,nadph,seq_9beffca0770cef69,0.6221327303125136,-0.2061169498867224,s^(-1),1.3670208641301187,1.0199202331334938,0.9102245662538316 +fold1_WT_idx000895,kcat,CatPred,MDSKHQCVKLNDGHFMPVLGFGTYAPPEVPRSKALEVTKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSTFHRPELVRPALENSLKKAQLDYVDLYLIHSPMSLKPGEELSPTDENGKVIFDIVDLCTTWEAMEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNRSKLLDFCKSKDIVLVAYSALGSQRDKRWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTAEDMKAIDGLDRNLHYFNSDSFASHPNYPYSDEY,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,nadph,seq_b2bd51a004a23e53,0.0024499003232072,-2.610851585007576,s^(-1),1.4680674109735878,1.3991461456887768,0.4445356972920543 +fold1_WT_idx000901,kcat,CatPred,MAPLKLNSRNLSQIAAAGGALVKIPTYQRGRAVKEGIVHIGVGGFHRAHLAVYIDQLMQKHGVNDYAICGVGLQPFDSAMRDALASQDHLYTLIERSAKGSFAHVIGSINSYLFAPDNREAVIAKMAHPDTKIVSLTITESGYYYNENTHELQSEHPDIQFDLDPANEKAPRTTFGFLYAGLTRRYQQGLKPFTVMSCDNMQKNGSITRHMLESFARLRNPEVAEWIAEEGAFPNAMVDRITPQTSETDKTALAEKFGIVDSWPVVTEPFTQWVIEDQFSDGRPPFEKVGVQVVKDVHAVEQFEKHKLRLLNGSHSALGYPGQLAGFQYVHEVMANPLFRKFVWQMMQEEVKPLLPEIPGVDIDEYCNTLIERFTNPTIMDQLPRICLNASGKIPQFIMPSIAEAIWETGPFRRLCFVAAAWFHYIKGVDDRGKPFEVVDPMREELQAKARAGGNDPSELLSIKSLFGDDLRNDERFLREITTAMNDIARDGIMKTLPKYIN,OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,nadph,seq_5d5d4ab60198ecc5,99.30547713391358,1.9969732024071287,s^(-1),0.3055435597160671,0.2293896666648455,0.2018347039320962 +fold1_MD_idx000903,kcat,CatPred,MATGQKLMRAVRVFEFGGPEVLKLRSDIAVPIPKDHQVLIKVHACGVNPVETYIRSGTASRKPLLPYTPGSDVAGVIEAVGDNASAFKKGDRVFTSSTISGGYAEYALAADHTVYKLPEKLDFKQGAAIGIPYFTAYRALIHSACVKAGESVLVHGASGGVGLAACQIARAYGLKILGTAGTEEGQKIVLQNGAHEVFNHREVNYIDKIKKYVGEKGIDIIIEMLANVNLSKDLSLLSHGGRVIVVGSRGTIEINPRDTMAKESSIIGVTLFSSTKEEFQQYAAALQAGMEIGWLKPVIGSQYPLEKVAEAHENIIHGSGATGKMILLL,O=C1C(=O)c2ccccc2-c2ccccc21,nadph,seq_5826c308e1d9020f,146.94213431037704,2.1671463436102205,s^(-1),1.3102478218903817,0.9148270471260174,0.9379983094948416 +fold1_WT_idx000909,kcat,CatPred,MSSGRTVTLNTGYKIPQIGYGTWQAAPGEVGAGVFEALKVGYRHLDLAKVYGNQKEVGEGIKKALAEVPGLKREDIFITSKLWNNSHKPEDVEPALDDTLAELGLDYLDLYLIHWPVAFAPGADLFPKSEDGSEVQLNQNVSIVQTWKAMTELPKSKVRSVGVSNFTIEHLDAVIEATGVVPAVNQIERHPRLPNQPLIDYCAKKGIIITAYSAFGNNTKGLPLLVSSDEVKAVADNLSKKQGKTVTPAQVILAWSQIGGHTVIPKSVTKARIAENFQEVELDDEAIAALNKLGEKPQRFNIPYTYKPRWNINLFNTEEEKAAAHTAVIKL,OC1OC[C@@H](O)[C@@H](O)[C@H]1O,nadph,seq_cf6fbd7b1749c690,6.473075335510124,0.8111106614912732,s^(-1),0.5315361895460119,0.41540583106774,0.3316153137477432 +fold1_WT_idx000916,kcat,CatPred,MGLSTVYSPAGPRLVPAPLGRCRSAQPRRPRRAPLATVRCSVDATKQAQDGVATAVATEAPASRKECFGVFCTTYDLKAEDKTKSWRKLVNVAVSGAAGMISNHLLFKLASGEVFGQDQPIALKLLGSERSFQALEGVAMELEDSLYPLLREVSIGIDPYVVFQDVDWALLIGAKPRGPGMERAALLDINGQIFADQGKALNAVASRNDEVLVVGNPCNTNALICLKNAPNIPAKNFHALTRLDENRAKCQLALKAGVFYDKVSNVTIWGNHSTTQVPDFLNAKIDGRPVKEVIKDTKWLEEEFTLTVQKRGGVLIQKWGRSSAASTAVSIVDAIRSLVTPTPEGDWFSTGVYTTGNPYGIAEDIVFSMPCRSKGDGDYELASDVLMDDFLWERIKKSEAELLAEKKCVAHLTGEGNAFCDLPEDTMLPGEV,O=C([O-])C[C@H](O)C(=O)[O-],nadph,seq_5c080eb1e7732ab6,19.59304840646028,1.2921020114469184,s^(-1),0.7699441584866964,0.5704407518383582,0.5171183189850033 +fold1_WT_idx000922,kcat,CatPred,MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKEAIAEKRASWRKATENGFKVGTYEELIPQADLVINLTPDKQHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG,[Mg+2],nadph,seq_b11eb93d37392ca7,1.1960089249643284,0.0777344204954496,s^(-1),1.4459195301457646,0.6326617692290323,1.3001624411637722 +fold1_WT_idx000925,kcat,CatPred,MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKEAIAEKRASWRKATENGFKVGTYEELIPQADLVINLTPDKQHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG,CC(=O)C(=O)[O-],nadph,seq_b11eb93d37392ca7,0.2808259455264598,-0.5515627701945472,s^(-1),0.8558367235347719,0.7141356120382888,0.471663889829858 +fold1_MD_idx000935,kcat,CatPred,MLEQPYLDLAKKVLDEGHFKPDQTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV,O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1,nadph,seq_d385a1b49b0dc77c,5.155440752013634,0.7122658001694565,s^(-1),0.7430504060780412,0.573054128915983,0.4730040922709715 +fold1_WT_idx000938,kcat,CatPred,MAKVSLEKDKIKFLLVEGVHQKALESLRAAGYTNIEFHKGALDDEQLKESIRDAHFIGLRSRTHLTEDVINAAEKLVAIGCFCIGTNQVDLDAAAKRGIPVFNAPFSNTRSVAELVIGELLLLLRGVPEANAKAHRGVWNKLAAGSFEARGKKLGIIGYGHIGTQLGILAESLGMYVYFYDIENKLPLGNATQVQHLSDLLNMSDVVSLHVPENPSTKNMMGAKEISLMKPGSLLINASRGTVVDIPALCDALASKHLAGAAIDVFPTEPATNSDPFTSPLCEFDNVLLTPHIGGSTQEAQENIGLEVAGKLIKYSDNGSTLSAVNFPEVSLPLHGGRRLMHIHENRPGVLTALNKIFAEQGVNIAAQYLQTSAQMGYVVIDIEADEDVAEKALQAMKAIPGTIRARLLY,O=C(O)C(=O)COP(=O)(O)O,nadph,seq_f8c3e6b7dcb3cb68,4.95117488549832,0.694708266760788,s^(-1),0.3665499622218234,0.3228563233055655,0.173558835287727 +fold1_MD_idx000938,kcat,CatPred,MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRDLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV,N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21,nadph,seq_45db598929480ea8,3.192781380317831,0.5041691820621107,s^(-1),0.8182851950935088,0.7484159427791209,0.3308538001946804 +fold1_WT_idx000953,kcat,CatPred,MPLVSLSFASSSSKAMALCSICPRIPLRFRPKPISPFLSKPQICLAYRVYSSLQSTTPSTRDELGTVSIGFLGMGIMGSPMAQNLIKAGCDVTVWNRTKSKCDPLVGLGAKYKSSPEEVTATCDLTFAMLADPESAIDVACGKNGAIFGISSGKGYVDVSTVDVASSILISKQIKDTGALFLEAPVSGSKKPAEDGQLIFLTAGDKPLYEKAAPFLDIMGKSKFYLGEVGNGAAMKLVVNMIMGSMMASFAEGILLSQKVGLDPNVLVEVVSQGAINAPMYSLKGPSMIKSVYPTAFPLKHQQKDMRLALGLAESVSQSTPIAAAANELYKVAKSYGLSDEDFSAVIEALKAAKSREA,O=CCCC(=O)O,nadph,seq_d4c8395d0bbab9cc,22.63058018925789,1.3546956882792167,s^(-1),0.3619021613418434,0.1057782293488319,0.3460984550380478 +fold1_WT_idx000957,kcat,CatPred,MADADLDKQVNTAGAWPIATGGYYSQHNSPLAQINKSNVKNVKAAWSFSTGVLNGHEGAPLVIGDMMYVHSAFPNNTYALNLNDPGKIVWQHKPKQDASTKAVMCCDVVDRGLAYGAGQIVKKQANGHLLALDAKTGKINWEVEVCDPKVGSTLTQAPFVAKDTVLMGCSGAELGVRGAVNAFDLKTGELKWRAFATGSDDSVRLAKDFNSANPHYGQFGLGTKTWEGDAWKIGGGTNWGWYAYDPKLNLFYYGSGNPAPWNETMRPGDNKWTMTIWGRDLDTGMAKWGYQKTPHDEWDFAGVNQMVLTDQPVNGKMTPLLSHIDRNGILYTLNRENGNLIVAEKVDPAVNVFKKVDLKTGTPVRDPEFATRMDHKGTNICPSAMGFHNQGVDSYDPESRTLYAGLNHICMDWEPFMLPYRAGQFFVGATLAMYPGPNGPTKKEMGQIRAFDLTTGKAKWTKWEKFAAWGGTLYTKGGLVWYATLDGYLKALDNKDGKELWNFKMPSGGIGSPMTYSFKGKQYIGSMYGVGGWPGVGLVFDLTDPSAGLGAVGAFRELQNHTQMGGGLMVFSL,N.N.O=S(=O)(O)O,nadph,seq_9dd8d0ac7809322a,13.583243036741807,1.1330034713299444,s^(-1),0.8335868182067252,0.3719398803260326,0.7460078477543439 +fold1_MD_idx000957,kcat,CatPred,MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCNTLYQFYVNDGKLSLQLYQRSADIFLGVPFDIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV,[Mg+2],nadph,seq_1a99834860590df9,3.119786763047564,0.494124911070825,s^(-1),1.5655131675456977,0.4732851002532444,1.49225758220129 +fold1_MD_idx000960,kcat,CatPred,MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIHDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV,N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21,nadph,seq_98a1fd7a2a50c872,3.1801797487984227,0.5024516676904371,s^(-1),0.8286319070488662,0.7644230378412932,0.3198253532741421 +fold1_WT_idx000963,kcat,CatPred,MFLDTTPFRADEPYDVFIAGSGPIGATFAKLCVDANLRVCMVEIGAADSFTSKPMKGDPNAPRSVQFGPGQVPIPGYHKKNEIEYQKDIDRFVNVIKGALSTCSIPTSNNHIATLDPSVVSNSLDKPFISLGKNPAQNPFVNLGAEAVTRGVGGMSTHWTCATPEFFAPADFNAPHRERPKLSTDAAEDARIWKDLYAQAKEIIGTSTTEFDHSIRHNLVLRKYNDIFQKENVIREFSPLPLACHRLTDPDYVEWHATDRILEELFTDPVKRGRFTLLTNHRCTKLVFKHYRPGEENEVDYALVEDLLPHMQNPGNPASVKKIYARSYVVACGAVATAQVLANSHIPPDDVVIPFPGGEKGSGGGERDATIPTPLMPMLGKYITEQPMTFCQVVLDSSLMEVVRNPPWPGLDWWKEKVARHVEAFPNDPIPIPFRDPEPQVTIKFTEEHPWHVQIHRDAFSYGAVAENMDTRVIVDYRFFGYTEPQEANELVFQQHYRDAYDMPQPTFKFTMSQDDRARARRMMDDMCNIALKIGGYLPGSEPQFMTPGLALHLAGTTRCGLDTQKTVGNTHCKVHNFNNLYVGGNGVIETGFAANPTLTSICYAIRASNDIIAKFGRHRG,O=O,4-oxonon-2-enal,seq_127c07bcd2b3e3f6,7.490424852994642,0.8745064513547938,s^(-1),0.5145815954481958,0.415457074151335,0.3036274656740111 +fold1_WT_idx000964,kcat,CatPred,MFLDTTPFRADEPYDVFIAGSGPIGATFAKLCVDANLRVCMVEIGAADSFTSKPMKGDPNAPRSVQFGPGQVPIPGYHKKNEIEYQKDIDRFVNVIKGALSTCSIPTSNNHIATLDPSVVSNSLDKPFISLGKNPAQNPFVNLGAEAVTRGVGGMSTHWTCATPEFFAPADFNAPHRERPKLSTDAAEDARIWKDLYAQAKEIIGTSTTEFDHSIRHNLVLRKYNDIFQKENVIREFSPLPLACHRLTDPDYVEWHATDRILEELFTDPVKRGRFTLLTNHRCTKLVFKHYRPGEENEVDYALVEDLLPHMQNPGNPASVKKIYARSYVVACGAVATAQVLANSHIPPDDVVIPFPGGEKGSGGGERDATIPTPLMPMLGKYITEQPMTFCQVVLDSSLMEVVRNPPWPGLDWWKEKVARHVEAFPNDPIPIPFRDPEPQVTIKFTEEHPWHVQIHRDAFSYGAVAENMDTRVIVDYRFFGYTEPQEANELVFQQHYRDAYDMPQPTFKFTMSQDDRARARRMMDDMCNIALKIGGYLPGSEPQFMTPGLALHLAGTTRCGLDTQKTVGNTHCKVHNFNNLYVGGNGVIETGFAANPTLTSICYAIRASNDIIAKFGRHRG,OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,4-oxonon-2-enal,seq_127c07bcd2b3e3f6,12.919419473618422,1.1112429993348818,s^(-1),0.9909647688788444,0.9726427712454572,0.1896766003044615 +fold1_WT_idx000966,kcat,CatPred,MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ,OCC1(O)OC[C@H](O)[C@@H](O)[C@@H]1O,menadione,seq_3898336aab26c3bd,38.06794121835672,1.5805593900351602,s^(-1),0.5508094005181452,0.5261948708631339,0.1628187752579179 +fold1_WT_idx000983,kcat,CatPred,MSKTQEFRPLTLPPKLSLSDFNEFIQDIIRIVGSENVEVISSKDQIVDGSYMKPTHTHDPHHVMDQDYFLASAIVAPRNVADVQSIVGLANKFSFPLWPISIGRNSGYGGAAPRVSGSVVLDMGKNMNRVLEVNVEGAYCVVEPGVTYHDLHNYLEANNLRDKLWLDVPDLGGGSVLGNAVERGVGYTPYGDHWMMHSGMEVVLANGELLRTGMGALPDPKRPETMGLKPEDQPWSKIAHLFPYGFGPYIDGLFSQSNMGIVTKIGIWLMPNPRGYQSYLITLPKDGDLKQAVDIIRPLRLGMALQNVPTIRHILLDAAVLGDKRSYSSRTEPLSDEELDKIAKQLNLGRWNFYGALYGPEPIRRVLWETIKDAFSAIPGVKFYFPEDTPENSVLRVRDKTMQGIPTYDELKWIDWLPNGAHLFFSPIAKVSGEDAMMQYAVTKKRCQEAGLDFIGTFTVGMREMHHIVCIVFNKKDLIQKRKVQWLMRTLIDDCAANGWGEYRTHLAFMDQIMETYNWNNSSFLRFNEVLKNAVDPNGIIAPGKSGVWPSQYSHVTWKL,C=CCc1ccc(O)c(OC)c1,menadione,seq_47aece6eef1af13f,2.179765518315329,0.3384097782014804,s^(-1),0.942884497867142,0.900554547937573,0.2793433058212173 +fold1_MD_idx000990,kcat,CatPred,MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAM,N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21,menadione,seq_12d51411c8665a38,2.820937557008827,0.4503934729165713,s^(-1),0.8452839971115444,0.773671262311536,0.3404964223690814 +fold1_WT_idx000990,kcat,CatPred,MSFGALRQLLLIACLALPSLAATNLPTADFDYVVVGAGNAGNVVAARLTEDPDVSVLVLEAGVSDENVLGAEAPLLAPGLVPNSIFDWNYTTTAQAGYNGRSIAYPRGRMLGGSSSVHYMVMMRGSTEDFDRYAAVTGDEGWNWDNIQQFVRKNEMVVPPADNHNTSGEFIPAVHGTNGSVSISLPGFPTPLDDRVLATTQEQSEEFFFNPDMGTGHPLGISWSIASVGNGQRSSSSTAYLRPAQSRPNLSVLINAQVTKLVNSGTTNGLPAFRCVEYAEQEGAPTTTVCAKKEVVLSAGSVGTPILLQLSGIGDENDLSSVGIDTIVNNPSVGRNLSDHLLLPAAFFVNSNQTFDNIFRDSSEFNVDLDQWTNTRTGPLTALIANHLAWLRLPSNSSIFQTFPDPAAGPNSAHWETIFSNQWFHPAIPRPDTGSFMSVTNALISPVARGDIKLATSNPFDKPLINPQYLSTEFDIFTMIQAVKSNLRFLSGQAWADFVIRPFDPRLRDPTDDAAIESYIRDNANTIFHPVGTASMSPRGASWGVVDPDLKVKGVDGLRIVDGSILPFAPNAHTQGPIYLVGKQGADLIKADQ,OCc1cccc(F)c1,menadione,seq_1b50669e2732c1cb,25.231975839298936,1.401951260129399,s^(-1),0.4976380894881085,0.4503723600053406,0.2116799599692766 +fold1_MD_idx000995,kcat,CatPred,MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAW,N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21,menadione,seq_5abb48f3ec72e03a,2.7842138388956923,0.4447025877941152,s^(-1),0.840719372554478,0.7666589081913285,0.3450263495434449 +fold1_MD_idx001003,kcat,CatPred,MLKREMNIADYDAELWQAMEQEKVRQEEHIELIASENYTSPRVMQAQGSQLTNKFAEGYPGKRYYGGCEYVDIVEQLAIDRAKELFGADYANVQPHSGSQANFAVYTALLEPGDTVLGMNLAHGGHLTHGSPVNFSGKLYNIVPYGIDATGHIDYADLEKQAKEHKPKMIIGGFSAYSGVVDWAKMREIADSIGAYLFVDMAHVAGLVAAGVYPNPVPHAHVVTTTTHKTLAGPRGGLILAKGGSEELYKKLNSAVFPGGQGGPLMHVIAGKAVALKEAMEPEFKTYQQQVAKNAKAMVEVFLERGYKVVSGGTDNHLFLVDLVDKNLTGKEADAALGRANITVNKNSVPNDPKSPFVTSGIRVGTPAITRRGFKEAEAKELAGWMCDVLDSINDEAVIERIKGKVLDICARYPVYA,N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2,menadione,seq_8371e1b1a93c737c,140.7729619934471,2.148519248665102,s^(-1),1.0936026443835245,1.0043405480721477,0.4327433503830833 +fold1_WT_idx001003,kcat,CatPred,MSQNLFNVEDYRKLRQKRLPKMVYDYLEGGAEDEYGVKHNRDVFQQWRFKPKRLVDVSRRSLQAEVLGKRQSMPLLIGPTGLNGALWPKGDLALARAATKAGIPFVLSTASNMSIEDLARQCDGDLWFQLYVIHREIAQGMVLKALHTGYTTLVLTTDVAVNGYRERDLHNRFKIPMSYSAKVVLDGCLHPRWSLDFVRHGMPQLANFVSSQTSSLEMQAALMSRQMDASFNWEALRWLRDLWPHKLLVKGLLSAEDADRCIAEGADGVILSNHGGRQLDCAISPMEVLAQSVAKTGKPVLIDSGFRRGSDIVKALALGAEAVLLGRATLYGLAARGETGVDEVLTLLKADIDRTLAQIGCPDITSLSPDYLQNEGVTNTAPVDHLIGKGTHA,O=O,menadione,seq_78e02ddde56b7192,18.188853609794656,1.259805327616005,s^(-1),0.4284273401280661,0.2661521028702204,0.3357276335170659 +fold1_MD_idx001015,kcat,CatPred,MTVNPITHYIGSFIDEFALSGITDAVVCPGSRSTPLAVLCAAHPDISVHVQIDERSAGFFALGLAKAKQRPVLLICTSGTAAANFYPAVVEAHYSRVPIIVLTADRPHELREVGAPQAINQHFLFGNFVKFFTDSALPEESPQMLRYIRTLASRAAGEAQKRPMGPVHVNVPLREPLMPDLSDEPFGRMRTGRHVSVKTGTQSVDRESLSDVAEMLAEAEKGMIVCGELHSDADKENIIALSKALQYPILADPLSNLRNGVHDKSTVIDAYDSFLKDDELKRKLRPDVVIRFGPMPVSKPVFLWLKDDPTIQQIVIDEDGGWRDPTQASAHMIHCNASVFAEEIMAGLTAATRSSEWLEKWQFVNGRFREHLQTISSEDVSFEGNLYRILQHLVPENSSLFVGNSMPIADVDTFFEKQDRPFRIYSNRGANGIDGVVSSAMGVCEGTKAPVTLVIGDLSFYHDLNGLLAAKKLGIPLTVILVNNDGGGIFSFLPQASEKTHFEDLFGTPTGLDFKHAAALYGGTYSCPASWDEFKTAYAPQADKPGLHLIEIKTDRQSRVQLHRDMLNEAVREVKKQWEL,O=C(O)CCC(=O)C(=O)O,4-benzoylpyridine,seq_c2c565b17a547829,26.34868177372748,1.420758892310733,s^(-1),0.5942986327306831,0.3758060942202925,0.4603918379081539 +fold1_WT_idx001020,kcat,CatPred,MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDPHK,COc1cccc(OC)c1O,p-nitrobenzaldehyde,seq_d4ec02f77a900bb9,22.35652122880829,1.3494042263758064,s^(-1),1.0669828180391532,1.0550281111646191,0.1592734084622702 +fold1_MD_idx001020,kcat,CatPred,MTVNPITHYIGSFIDEFALSGITDAVVCPGSRSTPLAVLCAAHPDISVHVQIDERSAGFFALGLAKAKQRPVLLICTSGTAAANFYPAVVEAHYSRVPIIVLTADRPHELREVGAPQAINQHFLFGNFVKFFTDSALPEESPQMLRYIRTLASRAAGEAQKRPMGPVHVNVPLREPLMPDLSDEPFGRMRTGRHVSVKTGTQSVDRESLSDVAEMLAEAEKGMIVCGELHSDADKENIIALSKALQYPILADPLSNLRNGVHDKSTVIDAYDSFLKDDELKRKLRPDVVIRFGPMPVSKPVFLWLKDDPTIQQIVIDEDGGWRDPTQASAHMIHCNASVFAEEIMAGLTAATRSSEWLEKWQFVNGRFREHLQTISSEDVSFEGNLYRILQHLVPENSSLFVGNSMPIRDVDTFFEKQDRPFRIYSNRGANGIDGVVSSAMGVCEGTKAPVTLVIGDLSFYHDLNGLLAAKKLGIPLTVILVNNDGGGIFSFAPQASEKTHFEDLFGTPTGLDFKHAAALYGGTYSCPASWDEFKTAYAPQADKPGLHLIEIKTDRQSRVQLHRDMLNEAVREVKKQWEL,O=C(O)CCC(=O)C(=O)O,p-nitrobenzaldehyde,seq_a57cd17c297b4ce8,23.223771045632507,1.3659327412998252,s^(-1),0.591276427613817,0.3921748833602119,0.4425004799016173 +fold1_MD_idx001024,kcat,CatPred,MLNNAMSVVILAAGKGTRMYSDLPAVLHTLAGKAMVQHVIDAANELGAAHVHLVYGHGGDLLKQALKDDNLNWVLQAEQLGTGHAMQQAAPFFADDEDILMLYGDVPLISVETLQRLRDAKPQGGIGLLTVKLDDPTGYGRITRENGKVTGIVEHKDATDEQRQIQEINTGILIANGADMKRWLAKLTNNNAQGEYYITDIIALAYQEGREIVAVHPQRLSEVEGVNNRLQLSRLERVYQSEQAEKLLLAGVMLRDPARFDLRGTLTHGRDVEIDTNVIIEGNVTLGHRVKIGTGCVIKNSVIGDDCEISPYTVVEDANLAAACTIGPFARLRPGAELLEGAHVGNFVEMKKARLGKGSKAGHLTYLGDAEIGDNVNIGAGTITCNYDGANKFKTIIGDDVFVGSDTQLVAPVTVGKGATIAAGTTVTRNVGENALAISRVPQTQKEGWRRPVKKK,N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1O,menadione,seq_e8f48a8d9f3b47d8,0.6597833435541152,-0.1805986525582484,s^(-1),1.3649720294347305,1.3013534723985285,0.4118589333928062 +fold1_WT_idx001034,kcat,CatPred,MDRRGFNRRVLLGGAAAATSLSIAPEVAGAAPAAKGITARTAPAGGEVRHLKMYAEKLADGQMGYGFEKGKASVPGPLIEVNEGDTLHIEFTNTMDVRASLHVHGLDYEISSDGTAMNKSDVEPGGTRTYTWRTHKPGRRDDGTWRPGSAGYWHYHDHVVGTEHGTGGIRNGLYGPVIVRRKGDVLPDATHTIVFNDMTINNRKPHTGPDFEATVGDRVEIVMITHGEYYHTFHMHGHRWADNRTGILTGPDDPSRVIDNKITGPADSFGFQIIAGEGVGAGAWMYHCHVQSHSDMGMVGLFLVKKPDGTIPGYEPHEHGGATAKSGESGEPTGGAAAHEHEH,COc1cccc(OC)c1O,menadione,seq_ba92f1c57620ba15,38.17171951143918,1.5817417239393916,s^(-1),0.946509132655382,0.9336810862174566,0.1553034688596293 +fold1_MD_idx001044,kcat,CatPred,MGLRTAKKRGLGGGGKWKREEGGGTRGRREVRPACFLQSGGRGDPGDVGGPAGNPGCSPHPRAATRPPPLPAHTPAHTPEWCGAASAEAAEPRRAGPHLCIPAPGLTKTPILEKVPRKMAAKTPSSEESGLPKLPVPPLQQTLATYLQCMRHLVSEEQFRKSQAIVQQFGAPGGLGETLQQKLLERQEKTANWVSEYWLNDMYLNNRLAPPVNSSPAVIFARQHFPGTDDQLRFAASLISGVLSYKALLDSHSIPTDCAKGQLSGQPLCMKQYYGLFSSYRLPGHTQDTLVAQNSSIMPEPEHVIVACCNQFFVLDVVINFRRLSEGDLFTQLRKIVKMASNEDERLPPIGLLTSDGRSEWAEARTVLVKDSTNRDSLDMIERCICLVCLDAPGGVELSDTHRALQLLHGGGYSKNGANRWYDKSLQFVVGRDGTCGVVCEHSPFDGIVLVQCTEHLLKHVTQSSRKLIRADSVSELPAPRRLRWKCSPEIQGHLASSAEKLQRIVKNLDFIVYKFDNYGKTFIKKQKCSPDAFIQVALQLAFYRLHRRLVPTYESASIRRFQEGRVDNIRSATPEALAFVRAVTDHKAAVPASEKLLLLKDAIRAQTAYTVMAITGMAIDNHLLALRELARAMCKELPEMFMDETYLMSNRFVLSTSQVPTTTEMFCCYGPVVPNGYGACYNPQPETILFCISSFHSCKETSSSKFAKAVEESLIDMRDLCSLLPPTESKPLATKEKATRPSQGHQP,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,menadiol,seq_7a3e9f4141400f7c,12.786064925125585,1.106736905365497,s^(-1),0.5645664393339119,0.3729580300060993,0.4238367283237039 +fold1_MD_idx001049,kcat,CatPred,MVTFLEKISERAKKLNKTIALPETEDIRTLQAAAKILERGIADIVLVGNEADIKALAGDLDLSKAKIVDPKTYEKKDEYINAFYELRKHKGITLENAAEIMSDYVYFAVMMAKLGEVDGVVSGAAHSSSDTLRPAVQIVKTAKGAALASAFFIISVPDCEYGSDGTFLFADSGMVEMPSVEDVANIAVISAKTFELLVQDVPKVAMLSYSTKGSAKSKLTEATIASTKLAQELAPDIAIDGELQVDAAIVPKVAASKAPGSPVAGKANVFIFPDLNCGNIAYKIAQRLAKAEAYGPITQGLAKPINDLSRGASDEDIVGAVAITCVQAAAQDK,CC(=O)OP(=O)(O)O,menadiol,seq_524f104a7fc45461,15784.663145449142,4.198235318212168,s^(-1),0.4809229288839806,0.3606670945660208,0.3181290782428593 +fold1_WT_idx001050,kcat,CatPred,MGALDRRGFNRRVLLGGAAVATSLSLAPEARSDAGPAQAAPGGEVRRIKLYAERLADGQMGYGLEKGRATIPGPLIELNEGDTLHIEFENTMDVRASLHVHGLDYEVSSDGTTLNKSDVEPGGTRTYTWRTHAPGRRSDGTWRAGSAGYWHYHDHVVGTEHGTGGIRKGLYGPVIVRRKGDVLPDATHTIVFNDMLINNRPAHSGPNFEATVGDRVEFVMITHGEYYHTFHMHGHRWADNRTGMLTGPDDPSQVVDNKIVGPADSFGFQVIAGEGVGAGAWMYHCHVQSHSDMGMVGLFLVKKTDGTIPGYEPHEHSGQRAEHHH,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,daunorubicin,seq_661717595b895236,124.23856916884084,2.094256441065196,s^(-1),1.3624231365852364,1.2800490386004268,0.466552528533365 +fold1_MD_idx001055,kcat,CatPred,MVTFLEKISERAKKLNKTIALPETEDIRTLQAAAKILERGIADIVLVGNEADIKALAGDLDLSKAKIVDPKTYEKKDEYINAFYELRKHKGITLENAAEIMSDYVYFAVMMAKLGEVDGVVSGAAHSSSDTLRPAVQIVKTAKGAALASAFFIISVPDCEYGSDGTFLFADSGMVEMPSVEDVANIAVISAKTFELLVQDVPKVAMLSYSTKGSAKSKLTEATIASTKLAQELAPDIAIDGELQVDAAIVPKVAASKAPGSPVAGKANVFIFPDLNCGNIAYKIAQRLAKAEAYGPITQGLAKPINDLSQGCSDEDIVGAVAITCVQAAAQDK,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS,daunorubicin,seq_fb79a78832e76567,3322.2341769741984,3.5214302416563847,s^(-1),0.360507370988672,0.2665610715012055,0.2427153882581267 +fold1_WT_idx001064,kcat,CatPred,MFPGARILATLTLALHLLHGAHAAIGPAGNMYIVNEDVSPDGFARSAVVARSVPATDPTPATASIPGVLVQGNKGDNFQLNVVNQLSDTTMLKTTSIHWHGFFQAGSSWADGPAFVTQCPVASGDSFLYNFNVPDQAGTFWYHSHLSTQYCDGLRGPFVVYDPSDPHLSLYDIDNADTVITLEDWYHIVAPQNAAIPTPDSTLINGKGRYAGGPTSPLAIINVESNKRYRFRLVSMSCDPNFTFSIDGHSLLVIEADAVNIVPITVDSIQIFAGQRYSFVLTANQAVDNYWIRANPNLGSTGFVGGINSAILRYAGATEDDPTTTSSTSTPLLETNLVPLENPGAPGPPVPGGADININLAMAFDFTTFELTINGVPFLPPTAPVLLQILSGASTAASLLPSGSIYELEANKVVEISMPALAVGGPHPFHLHGHTFDVIRSAGSTTYNFDTPARRDVVNTGTGANDNVTIRFVTDNPGPWFLHCHIDWHLEIGLAVVFAEDVTSISAPPAAWDDLCPIYNALSDNDKGGIVPS,COc1ccccc1O,4-benzoylpyridine,seq_c79e408db43602ba,13104.69696077738,4.117426982567331,s^(-1),1.1329028002806454,1.0454153222008415,0.4365496065642928 +fold1_MD_idx001070,kcat,CatPred,MSTPSVHCLKPSPLHLPSGIPGSPGRQRRHTLPANEFRCLTPEDAAGVFEIEREAFISVSGNCPLNLDEVQHFLTLCPELSLGWFVEGRLVAFIIGSLWDEERLTQESLALHRPRGHSAHLHALAVHRSFRQQGKGSVLLWRYLHHVGAQPAVRRAVLMCEDALVPFFQRFGFHPAGPCAIVVGSLTFTEMHCSLRGHAALRRNSDR,CC(N)Cc1c[nH]c2ccccc12,nadph,seq_a61b404c8b397ca0,4.663719478254327,0.6687324198148252,s^(-1),0.6574448429999253,0.3827951741503856,0.5345105950627849 +fold1_MD_idx001075,kcat,CatPred,MATDRLTRVHELRERLDETLSANRNEILALLSRIEGKGKGILQHHQVIAEFEEIPEESRQKLTDGAFGEVLRSTQEAIVLPPWVALAVRPRPGVWEYLRVNVHALVVEVLQPAEYLRFKEELVDGSSNGNFVLELDFEPFTASFPRPTLNKSIGNGVQFLNRHLSAKLFHDKESLHPLLEFLRLHSVKGKTLMLNDRIQNPDALQHVLRKAEEYLGTVPPETPYSAFEHKFQEIGLERGWGDNAERVLESIQLLLDLLEAPDPCTLETFLGRIPMVFNVVILSPHGYFAQDNVLGYPDTGGQVVYILDQVRALENEMLHRIKQQGLDIVPRILIITRLLPDAVGTTCGQRLEKVFGTEHSHILRVPFRTENGIVRKWISRFEVWPYLETYTEDVAHELAKELQGKPDLIVGNYSDGNIVASLLAHKLGVTQCTIAHALEKTKYPESDIYWKKLEERYHFSCQFTADLFAMNHTDFIITSTFQEIAGSKDTVGQYESHTAFTLPGLYRVVHGIDVFDPKFNIVSPGADQTIYFPHTETSRRLTSFHTEIEELLYSSVENEEHICVLKDRSKPIIFTMARLDRVKNITGLVEWYGKNAKLRELVNLVVVAGDRRKESKDLEEKAEMKKMYSLIETYKLNGQFRWISSQMNRVRNGELYRVIADTKGAFVQPAVYEAFGLTVVEAMTCGLPTFATCNGGPAEIIVHGKSGFHIDPYHGDRAADLLVEFFEKVKVDPSHWDKISQAGLQRIEEKYTWQIYSQRLLTLTGVYGFWKHVSNLDRRESRRYLEMFYALKYRKLAESVPLAVE,OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,nadp+,seq_2588eb7bc5ee521b,7.232712898125672,0.859301226159684,s^(-1),0.4107337024110016,0.3775520052066588,0.161730200212206 +fold1_MD_idx001079,kcat,CatPred,MKDTIVLYPNLGRGHLVSMVELGKLILTHHPSLSITILILTPPTTPSTTTTTLACDSNAQYIATVTATTPSITFHRVPLAALPFNTPFLPPHLLSLELTRHSTQNIAVALQTLAKASNLKAIVIAFMNFNDPKALTENLNNNVPTYFYYTSGASTLALLLYYPTIHPTLIEKKDTDQPLQIQIPGLSTITADDFPNECKDPLSYACQVFLQIAETMMGGAGIIVNTFEAIEEEAIRALSEDATVPPPLFCVGPVISAPYGEEDKGCLSWLNLQPSQSVVLLCFGSMGRFSRAQLKEIAIGLEKSEQRFLWVVRTELGGADDSAEELSLDELLPEGFLERTKEKGMVVRDWAPQAAILSHDSVGGFVTHCGWNSVLEAVCEGVPMVAWPLYAEQKMNRMVMVKEMKVALAVNENKDGFVSSTELGDRVRELMESDKGKEIRQRIFKMKMSAAEAMAEGGTSRASLDKLAKLWKQS,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O,sinapoyl aldehyde,seq_e9b168235d87f1eb,10.638447462896266,1.026878253194543,s^(-1),0.2655554477233158,0.1930326828736607,0.1823679773373807 +fold1_WT_idx001086,kcat,CatPred,MNTDRRTLLKLTAGLLLSPLARGQASFPEPPVLKSREGLLEVRLKAAPTPVTVAGREARLWTYGGSFPGPTLRVRPGDTVRLELENLLPESTNLHWHGLPISPKVDDPFLEIPPRETWSYVFTVPQDLAGTFWYHPHLHGRVAPQLFAGLAGAIVVESPVDGIPELREAEEHLLVLKDLELASGRPAAHTPMDWINGKEGNLLLVNGASRPTLRASKATLRLRLLNASNARYYRLQLEGHPLYLIASDGGFLEEPYEVPELLLAPGERAEVLVRFQKEGAFRLLALPYDRGVHMMGGMEHMGHGGMAMGTSQRPQTLLTLVAPPRPKPLPLPKALAKLPALSPNQARVTRRITFTEDMMAGRFFINGKTFDHRRVDFRGRVGDLEVWELENQGDMDHPFHLHTHPFQVLSVNGKAFPYRALKDVVNLKAKEVVRLLVPLKDLPGKTVFHCHIVEHEDRGMMGVLEVG,COc1ccccc1O,coniferaldehyde,seq_9801682ac5a3d480,1.0288302101669142,0.0123437082202708,s^(-1),0.8147774952036716,0.71888972779531,0.3834839318156029 +fold1_WT_idx001092,kcat,CatPred,MAKFQSLLTFITLSLVASVYASIGPVADLTISNGAVSPDGFSRQAILVNDVFPSPLITGNKGDRFQLNVIDNMTNHTMLKSTSIHWHGFFQHGTNWADGPAFVNQCPISTGHAFLYDFQVPDQAGTFWYHSHLSTQYCDGLRGPIVVYDPQDPHKSLYDVDDDSTVITLADWYHLAAKVGPAVPTADATLINGLGRSISTLNADLAVITVTKGKRYRFRLVSLSCDPNHTFSIDGHSLTVIEADSVNLKPQTVDSIQIFAAQRYSFVLNADQDVDNYWIRALPNSGTRNFDGGVNSAILRYDGAAPVEPTTTQTPSTQPLVESALTTLEGTAAPGNPTPGGVDLALNMAFGFAGGRFTINGASFTPPTVPVLLQILSGAQSAQDLLPSGSVYSLPANADIEISLPATSAAPGFPHPFHLHGHTFAVVRSAGSSTYNYANPVYRDVVSTGSPGDNVTIRFRTDNPGPWFLHCHIDFHLEAGFAVVMAEDIPDVAATNPVPQAWSDLCPTYDALSPDDQ,COc1ccccc1O,nadph,seq_5073d096b2f45ab8,18490.853103852125,4.2669569484630445,s^(-1),1.2433120913722435,0.9951052704929628,0.7453794048600685 +fold1_WT_idx001096,kcat,CatPred,MQRRDFLKLTAAVGMASALPLWSRAVFAASRPALPIPSLLAADARNRIALRIQAGKTRFGALNATTWGYNGSLLGPALQLTQGKTVTVDITNQLAEETTLHRHGLEVPGEVDGGPQGVIAPGATRTVSFTPTQRAATCWFHPHQHGSTGRQVAMGLAGLVLIEDEESGRLLLPKQWGIDDVPVIVQDKKFTAAGEIDYQLDVMSAAVGWFGDTLLTNGALYPEHAAPRGWLRLRLLNGCNARSLNFATSDKRPLYVVASDGGLLAEPVKVDELPVLMGERFEVLVDTSDGKPFDLVTLPVSQMGMAVAPFDKPQPVLRVQPLVIPASGKLLDTLAALPALPSLTGLTQRQLQLSMDPMLDRMGLQALMEKYGDQAMAGMDHGMMGHGDMSDMGNMHHGDMSMNHGSGMEHGMSSGKGFDFHNANRINGKAFDMNEPMFAAARGQYERWVISGKGDMMLHPFHIHGTQFRILSENGKPPAAHRRGWKDTVRVEGDVSEVLVKFDHPAPKEFAYMAHCHLLEHEDTGMMLGFTV,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,nadph,seq_53a272abef2ad6ff,54.02038872131697,1.7325577049701948,s^(-1),1.8015192197516487,1.7082128029728822,0.5722591361386186 +fold1_MD_idx001101,kcat,CatPred,MENGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYGEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMYEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGMSTVPEVIVARHCGLRVFGFSLITNAVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLPDKAS,OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,nadph,seq_67a58d2fe5ec4952,16.918796119218527,1.2283694569665102,s^(-1),0.9854841779174004,0.948300108229302,0.2681528848582996 +fold1_WT_idx001104,kcat,CatPred,MTGITRRRLLSLGAGAAFLTAIRPFDSIAQDAHMGHGAASSATATAGRPLPLPPLIEPDASGVVKLKVQTGRHSFEEGSEAASAGINGAYLGPLVRLKNGETVTLSVENGMDEETTLHWHGLFVPSVLDGGPHNLIEAGAEWKPKVTVNQPASFNWFHPHLHGNTARQAHMGIAGLMVVTDGKDAERGLPEDYGVDDIPLVLQDRRVIEGDKVYQPDIMDLMHGFRGDKLIVNGVVSPEARVPVSIVRLRILNGANARNFHVRLSDNRPLLVIASDGGFIGKPEAVERLTISPGERYEVLVDFSKGEAADLLTYGDDSGGDDLHLMRFVVDSTLRGKITAVPDRLDGPDAADEKLSVKRRSFFFDERMAENMKLMMAKPPVDPHAGHNMGNMDMSSMSGAMDHDMHGARTSADAGPALEALTSGVEMAIAGKPFDMDRIDVEAKLGSWEIWDLTTKEMPHPFHIHGASFRILSLNGKAPPAHQSGWKDTALINGKAEILVHFDREGAKSHPFMFHCHVLEHEDVGMMAQFVTV,[Cu+2],d-glucuronate,seq_74161baf5c307262,4.731861577648119,0.6750320316146247,s^(-1),0.94913800369207,0.1702134872350673,0.9337506727257794 +fold1_MD_idx001111,kcat,CatPred,MENGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYGEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMYEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGASTVPEVIVARHCGLRVFGFSLITNKVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLPDKAS,OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,glyceraldehyde,seq_1ee0efa28db60bd6,14.235565167561091,1.1533747137928276,s^(-1),0.90970171131483,0.8977666387083713,0.1468750012473293 +fold1_WT_idx001114,kcat,CatPred,MPDIFQQEARGWLRCGAPPFAGAVAGLTTKHGGESKGPFASLNMGLHVGDDRTDVVNNRRRLAEWLAFPLERWVCCEQVHGADIQKVTKSDRGNGAQDFATAVLGVDGLYTDEAGVLLALCFADCVPIYFVAPSAGLVGLAHAGWRGTAGGIAGHMVRLWQTREHIAPSDIYVAIGPAIGPCCYTVDDRVVDSLRPTLPPESPLPWRETSPGQYALDLKEANRLQLLAAGVPNSHIYVSERCTSCEEALFFSHRRDRGTTGRMLAFIGRREEWT,COc1cccc(OC)c1O,glyceraldehyde,seq_76721cb176f2a6c7,22.568622942383616,1.3535050607716437,s^(-1),0.8992830638505297,0.8647698014010066,0.246745252260828 +fold1_WT_idx001124,kcat,CatPred,MPDIFQQEARGWLRCGAPPFAGAVAGLTTKHGGESKGPFASLNMGLHVGDDRTVVVANRGRLAQWLSFPLERWVCCEQVHGADIRKVTKNERGNGAQDFATAVPGVDGLYTDEAEVLLALCFADCVPIYFVAPSAGLVGLAHAGWRGTAGGIAGHMVRLWQTREHIAPSDIYVAIGPAIGPCCYTVDDRVVDSLRPTLPPESPLPWRETSPGQYALDLKEANRLQLIAAGVPNSHIYVSERCTSCEEALFFSHRRDRGTTGRMLAFIGRREETA,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,nadph,seq_45dabf47757017c6,54.60131886379687,1.7372031329675903,s^(-1),1.3704226092064475,1.15282472548424,0.7409812954025184 +fold1_WT_idx001127,kcat,CatPred,MDRRKFIKTSLFSALGFSVGGLSLLSCGGGGTTGSSSGQGSGTLSKQSLNIPGYFLFPDGQRVSITAKWTTLEVIPGKSTDMLVYEIDNEYNPVIFLRKGQTFSADFVNNSGEDSIIHWHGFRAPWKSDGHPYYAVKDGETYSYPDFTIIDRSGTYFYHPHPHGRTGYQVYYGLAGMIIIEDEDEDNLKQALDLEYGVIDIPLIIQDKTFDSSGQLVYNPMGHMGFWGDTILVNLTPNPYMDVERKIYRFRILNGSNARPYRLALLRGNQRMRFWVIGVEGGLLDTPKEVNEILVAPGERIDILVDFRDASVNDVIKLYNFPHNLIGMGMIGMRMGMGMERGMGMGNGMNMDMGMADNSEFEVMEFRVTKDSAYDKSIPQRLSEVTPINTDGAQVQRITLGMRRMVFTINGETWEDGYANPQDINNPKVLFEQNNGDVVIIEYVNNTGMYHPMHIHGFQFQVLERSLGPLRATDLGWKDTVIVAPMETVRIAVDMSHPYNEHQIYLLHCHILEHHDEGMMVNYRVNA,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,nadph,seq_b3bbdfaff6172a8d,705.8030377548761,2.848683523218256,s^(-1),0.7453778415427835,0.5059042500654334,0.547402061038055 +fold1_MD_idx001130,kcat,CatPred,MKPYQRQFIEFALNKQVLKFGEFTLKSGRKSPYFFNAGLFNTGRDLALLGRFYAEALVDSGIEFDLLFGPAYKGIPIATTTAVALAEHHDKDLPYCFNRKEAQDHGEGGSLVGSALQGRVMLVDDVITAGTAIRESMEIIQAHGATLAGVLISLDRQERGRGEISAIQEVERDYGCKVISIITLKDLIAYLEEKPDMAEHLAAVRAYREEFGV,O=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O,nadph,seq_ee76e90ee95a2887,2.85447290462512,0.4555259249297941,s^(-1),0.7386507414874335,0.5598189233717473,0.4818793323383282 +fold1_WT_idx001133,kcat,CatPred,MNLEKFVDELPIPEVAEPVKKNPRQTYYEIAMEEVFLKVHSDLPPTKLWTYNGGLPGPTIKANRNEKVKVKWMNKLPLKHFLPVDHTIHAGHHDEPEVKTVVHLHGGVTPASSDGYPEAWFSRDFEATGPFFEREVYEYPNHQQACTLWYHDHAMALTRLNVYAGLAGFYLISDAFEKSLELPKDEYDIPLMIMDRTFQEDGALFYPSRPNNTPEDSDLPDPSIVPFFCGETILVNGKVWPYLEVEPRKYRFRILNASNTRTYELHLDNDATILQIGSDGGFLPRPVHHQSFSIAPAERFDVIIDFSAYENQTIVLKNKAGCGQEVNPETDANIMQFKVTRPLKGRAAKTLRPIFKPLPPLRPSRADNERTLTLTGTQDKYGRPILLLDNQFWNDPVTENPRLGSVEVWNIVNPTRGTHPIHLHLVQFRVIDRRPFDTDIYQSTGEIVYTGPNEAPPLHEQGYKDTIQAHAGEVIRIIARFVPYSGRYVWHCHILEHEDYDMMRPMDIIQ,Nc1c(N=Nc2ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc2)c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3)c([O-])c12.[Na+].[Na+].[Na+].[Na+],nadph,seq_9f736ea6ac7aea54,3.5577438999274213,0.5511746826879389,s^(-1),0.7047071798927831,0.6339660244464708,0.3077324962365464 +fold1_MD_idx001143,kcat,CatPred,MKPYQRQFIEFALNKQVLQFGEFTLKSGRKSPYFFNAGLFNTGRDLALLGRFYAEALVDSGIEFDLLFGPAYKGIPIATTTAVALAEHHDKDLPYCFNRKEAKDHGEGGSLVGSALQGRVMLVDDVITAGTAIRESMEIIQAHGATLAGVLISLDRQERGRGEISAIQEVERDYGCKVISIITLKDLIAYLEEKPDMAEHLAAVRAYREEFGV,O=P([O-])([O-])OP(=O)([O-])[O-],dihydroxyacetone,seq_54ea437175428e6e,1.7912012905752317,0.2531443934838254,s^(-1),0.6931730451484298,0.3704106112662098,0.585905154083611 +fold1_WT_idx001144,kcat,CatPred,MKLNRRDFVRLAAMSVFAQPVLAALPSVEEARRFRLELRPEQRNWIPQSEMPVDLWGLSDSQLTLRQGEPVEIEVVNQLPEPTTLHWHGLRIENAMDGVSGLTQEPIPPGGTFTYRFTPEDAGTFWAHSHHKTYEQLARGLYLPVVVEEKIASDTDQDILMVIDDWRVNNEGQLDSESLGSLHEWAHGGRLGNFLTINKEVQPSFTVKAGSRVRLRLLNTANARIFAVDLPEVPAWILAKDGQPLANLMQVTETVVMAPAERYDLILDIPRDAEGQLSVTMPTDRAPIEMAYLQVEGLHESERVQSPDPLPANPIEEISPDQIPDHKLVLDMTGGAMGSMTQAVYNGQQMSMQELIQHRQIWAFNGVANRPLDPLLEARSGELVEIEIINNTGWAHGMHLHGHHFKADLARYNPDLWHDTLLMDSGESSRIRFIAGKPGSWLLHCHMIEHQAAGMVSWIKVIG,[Cu+2],d-lactaldehyde,seq_f68cedadb6c9fcc6,35.29742386910341,1.5477430101963487,s^(-1),0.7678269088777225,0.1588232884738196,0.7512212224338982 +fold1_WT_idx001152,kcat,CatPred,MKVIVLGSSHGGYEAVEELLNLHPDAEIQWYEKGDFISFLSCGMQLYLEGKVKDVNSVRYMTGEKMESRGVNVFSNTEITAIQPKEHQVTVKDLVSGEERVENYDKLIISPGAVPFELDIPGKDLDNIYLMRGRQWAIKLKQKTVDPEVNNVVVIGSGYIGIEAAEAFAKAGKKVTVIDILDRPLGVYLDKEFTDVLTEEMEANNITIATGETVERYEGDGRVQKIVTDKNAYDADLVVVAVGVRPNTAWLKGTLELHPNGLIKTDEYMRTSEPDVFAVGDATLIKYNPADTEVNIALATNARKQGRFAVKNLEEPVKPFPGVQGSSGLAVFDYKFASTGINEVMAQKLGKETKAVTVVEDYLMDFNPDKQKAWFKLVYDPETTQILGAQLMSKADLTANINAISLAIQAKMTIEDLAYADFFFQPAFDKPWNIINTAALEAVKQER,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,p-nitrobenzaldehyde,seq_5cf7ce32499881c8,0.466170997188192,-0.3314547495905218,s^(-1),0.5076323412502256,0.4533421102565755,0.2284108687241051 +fold1_WT_idx001153,kcat,CatPred,MKVIVLGSSHGGYEAVEELLNLHPDAEIQWYEKGDFISFLSCGMQLYLEGKVKDVNSVRYMTGEKMESRGVNVFSNTEITAIQPKEHQVTVKDLVSGEERVENYDKLIISPGAVPFELDIPGKDLDNIYLMRGRQWAIKLKQKTVDPEVNNVVVIGSGYIGIEAAEAFAKAGKKVTVIDILDRPLGVYLDKEFTDVLTEEMEANNITIATGETVERYEGDGRVQKIVTDKNAYDADLVVVAVGVRPNTAWLKGTLELHPNGLIKTDEYMRTSEPDVFAVGDATLIKYNPADTEVNIALATNARKQGRFAVKNLEEPVKPFPGVQGSSGLAVFDYKFASTGINEVMAQKLGKETKAVTVVEDYLMDFNPDKQKAWFKLVYDPETTQILGAQLMSKADLTANINAISLAIQAKMTIEDLAYADFFFQPAFDKPWNIINTAALEAVKQER,CC1=CC(=O)c2c(O)cccc2C1=O,p-nitrobenzaldehyde,seq_5cf7ce32499881c8,0.6501660474450047,-0.18697571369607,s^(-1),0.7014805949699428,0.5790688092306544,0.3959221379205473 +fold1_WT_idx001156,kcat,CatPred,MKVIVLGSSHGGYEAVEELLNLHPDAEIQWYEKGDFISFLSCGMQLYLEGKVKDVNSVRYMTGEKMESRGVNVFSNTEITAIQPKEHQVTVKDLVSGEERVENYDKLIISPGAVPFELDIPGKDLDNIYLMRGRQWAIKLKQKTVDPEVNNVVVIGSGYIGIEAAEAFAKAGKKVTVIDILDRPLGVYLDKEFTDVLTEEMEANNITIATGETVERYEGDGRVQKIVTDKNAYDADLVVVAVGVRPNTAWLKGTLELHPNGLIKTDEYMRTSEPDVFAVGDATLIKYNPADTEVNIALATNARKQGRFAVKNLEEPVKPFPGVQGSSGLAVFDYKFASTGINEVMAQKLGKETKAVTVVEDYLMDFNPDKQKAWFKLVYDPETTQILGAQLMSKADLTANINAISLAIQAKMTIEDLAYADFFFQPAFDKPWNIINTAALEAVKQER,O=C1C(Cl)=C(Cl)C(=O)c2ccccc21,p-nitrobenzaldehyde,seq_5cf7ce32499881c8,0.4495445366029151,-0.3472272760269788,s^(-1),0.849815889864819,0.5517033457290339,0.6463825995322927 +fold1_WT_idx001165,kcat,CatPred,MSFKTLSALALALGAAVQFASAAVPLVQKRATCDDGRTTANAACCILFPILDDIQENLFDGAQCGEEVHESLRLTFHDAIGFSPTLGGGGADGSIIAFDTIETNFPANAGIDEIVSAQKPFVAKHNISAGDFIQFAGAVGVSNCPGGVRIPFFLGRPDAVAASPDHLVPEPFDSVDSILARMGDAGFSPVEVVWLLASHSIAAADKVDPSIPGTPFDSTPGVFDSQFFIETQLKGRLFPGTADNKGEAQSPLQGEIRLQSDHLLARDPQTACEWQSMVNNQPKIQNRFAATMSKMALLGQDKTKLIDCSDVIPTPPALVGAAHLPAGFSLSDVEQACAATPFPALTADPGPVTSVPPVPGS,OO,16-ketoestrone,seq_af89ce6ba7fbdc46,135.58303746203975,2.132205359166478,s^(-1),0.248285313086779,0.2175528697736339,0.1196509320810171 +fold1_WT_idx001179,kcat,CatPred,MNPSLNAFRPGRLLVAASLTASLLSLSVQAATLTRDNGAPVGDNQNSQTAGPNGSVLLQDVQLLQKLQRFDRERIPERVVHARGTGAHGEFVASADISDLSMAKVFRKGEKTPVFVRFSAVVHGNHSPETLRDPRGFATKFYTADGNWDLVGNNFPTFFIRDAIKFPDMVHAFKPDPRSNLDDDSRRFDFFSHVPEATRTLTLLYSNEGTPASYREMDGNSVHAYKLVNARGEVHYVKFHWKSLQGQKNLDPKQVAEVQGRDYSHMTNDLVSAIRKGDFPKWDLYIQVLKPEDLAKFDFDPLDATKIWPGIPERKIGQMVLNRNVDNFFQETEQVAMAPSNLVPGIEPSEDRLLQGRLFAYADTQMYRVGANGLGLPVNRPRSEVNTVNQDGALNAGHSTSGVNYQPSRLDPREEQASARYVRTPLSGTTQQAKIQREQNFKQTGELFRSYGKKDQADLIASLGGALAITDDESKYIMLSYFYKADSDYGTGLAKVAGADLQRVRQLAAKLQD,OO,1-butanol,seq_9746bdb7103dc229,95019.49725560712,4.97781272825438,s^(-1),0.3205745899602318,0.2180891701424318,0.2349578293965881 +fold1_WT_idx001194,kcat,CatPred,MKTQTKVMGGHVLLTVFTLCMLCSAVRAQLSPDIYAKSCPNLLQIVRDQVKIALKAEIRMAASLIRLHFHDCFVNGCDASVLLDGTNSEKLAIPNVNSVRGFEVIDTIKAAVENACPGVVSCADILTLAARDSVYLSGGPQWRVALGRKDGLVANQSSANNLPSPFEPLDAIIAKFAAVGLNVTDVVALSGAHTFGQAKCDLFSNRLFNFTGAGTPDSTLETTLLSDLQTVCPIGGNGNKTAPLDRNSTDAFDNNYFKNLLEGKGLLSSDQILFSSDLAVNTTKRLVEAYSRSQYLFFRDFTCSMIRMGSLVNGASGEVRTNCRVIN,OO,nad+,seq_7b7d228555700108,260.4312521275503,2.415693098990405,s^(-1),0.7073297140439959,0.3149679757767166,0.6333328497754389 +fold1_WT_idx001200,kcat,CatPred,QLNATFYSGTCPNASAIVRSTIQQAFQSDTRIGASLIRLHFHDCFVDGCDASILLDDSGSIQSEKNAGPNANSARGFNVVDNIKTALENTCPGVVSCSDILALASEASVSLTGGPSWTVLLGRRDSLTANLAGANSAIPSPFEGLSNITSKFSAVGLNTNDLVALSGAHTFGRARCGVFNNRLFNFSGTNGPDPTLNSTLLSSLQQLCPQNGSASTITNLDLSTPDAFDNNYFANLQSNNGLLQSDQELFSTLGSATIAVVTSFASNQTLFFQAFAQSMINMGNISPLTGSNGEIRLDCKKVDGS,O=N[O-],imp,seq_dfeac7cf46ca6575,7.86068673095154,0.8954604888428108,s^(-1),0.7390414530903815,0.3841949526817804,0.6313291595671683 +fold1_MD_idx001201,kcat,CatPred,MSKAIKYYYDFLSQPSRALWIAMKLGKTPFEDCPVALRKQEQLTDEYRSINRFQKVPAIVDGKFQLGESVSIVRYLADKGVFSEQLYPKTLEERARVDEFLEWQHFNVRLVCSLFFRQVWLLPAKGLAPAPKPEAVKKLIKDVESNLGLLERLWLEKDFLVGDKLTVADIFGSSEINQMKLCQYNVNEKQFPKVAKWMERVRDATNPYYDEAHSFVYKTSQQAVKAKN,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,imp,seq_5bedb68d70ce23e2,2.1175050733524445,0.3258244595346605,s^(-1),0.5598414568848752,0.2880046354513124,0.4800789380982426 +fold1_WT_idx001204,kcat,CatPred,MHSPSSTSFTWILITLGCLAFYASLSDAQLTPTFYDTSCPNVSNIVRDIIINELRSDPRITASILRLHFHDCFVNGCDASILLDNTTSFLTEKDALGNANSARGFPTVDRIKAAVERACPRTVSCADVLTIAAQQSVNLAGGPSWRVPLGRRDSLQAFLDLANANLPAPFFTLPQLKDAFAKVGLDRPSDLVALSGGHTFGKNQCRFIMDRLYNFSNTGLPDPTLNTTYLQTLRQQCPLNGNQSVLVDFDLRTPTVFDNKYYVNLKEQKGLIQSDQELFSSPNATDTIPLVRSFADGTQKFFNAFVEAMNRMGNITPLTGTQGEIRLNCRVVNSNSLLHDIVEVVDFVSSM,N[C@@H](CO)Cc1ccc(O)cc1,h2o,seq_4e67c46c174a689f,206.67129085821816,2.3152801520612054,s^(-1),0.5288845926046498,0.4119501003139659,0.3316866399870514 +fold1_WT_idx001209,kcat,CatPred,MVSQETIKHVKDLIAENEIFVASKTYCPYCHAALNTLFEKLKVPRSKVLVLQLNDMKEGADIQAALYEINGQRTVPNIYINGKHIGGNDDLQELRETGELEELLEPILAN,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,3-acetylpyridine-adenine dinucleotide,seq_3d0e8781df5bb576,2.5975456319283072,0.4145631856885373,s^(-1),0.7204521561849452,0.4868745855625574,0.5310409092384734 +fold1_MD_idx001211,kcat,CatPred,MEAKIDELINNDPVWSSQNESLISKPYNHILLKPGKNFRLNLIVQINRVMNLPKDQLAIVSQIVELLHNSSLLIDDIEDNAPLRRGQTTSHLIFGVPSTINTANYMAFRAMQLVSQLTTKEPLYHNLITIFNEELINLARGQGLDIYWRDFLPEIIPTQEMYLNMVMNKTGGLFRLTLRLMEALSPSSHHGHSLVPFINLLGIIYQIRDDYLNLKDFQMSSEKGFAEDITEGKLSFPIVHALNFTKTKGQTEQHNEILRILLLRTSDKDIKLKLIQILEFDTNSLAYTKNFINQLVNMIKNDNENKYLPDLASHSDTATNLHDELLYIIDHLSEL,C=C(C)CCOP(=O)(O)OP(=O)(O)O,nad+,seq_90cfd47f3e3befe8,0.027452377361627,-1.5614200399086458,s^(-1),0.4624281598001857,0.2071154159256293,0.4134525455988143 +fold1_WT_idx001221,kcat,CatPred,MPVDKNLRDLEPGIHTDLEGRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQHQTSELWLKLLAHELRAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVLETLTPSEYMGFRDVLGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAGQARLREVLEAPSLYEEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPVFERIYENTDRYWREYSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTGGSSGVGFLQQALALTFFPELFDVRTSVGVDNRPPQGSADAGKR,O=O,tropinone,seq_3110aed126d649f5,35.27751813520088,1.547498023792511,s^(-1),0.1451143718362213,0.1186525636796116,0.0835448983821083 +fold1_MD_idx001222,kcat,CatPred,MMLSATQPLSEKLPAHGCRHVAIIMDGNGRWAKKQGKIRAFGHKAGAKSVRRAVSFAANNGIEALTLYAFSSENWNAPAQEVSALMELFVWALDSEVKSLHRHNVRLRIIGDTSRFNSRLQERIRKSEALTAGNTGLTLNIAANYGGRWDIVQGVRQLAEKVQQGNLQPDQIDEEMLNQHVCMHELAPVDLVIRTGGEHRISNFLLWQIAYAELYFTDVLWPDFDEQDFEGALNAFANRERRFGGTEPGDETA,C=C(C)CCOP(=O)(O)OP(=O)(O)O,nadph,seq_2b14b82a8c20aca8,3.661121529272185,0.5636141453295765,s^(-1),0.2755759631257106,0.1977834445676536,0.1918953373785222 +fold1_WT_idx001222,kcat,CatPred,MPVDKNLRDLEPGIHTDLEGRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQHQTSELWLKLLAHELRAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVLETLTPSEYMGFRDVLGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAGQARLREVLEAPSLYEEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPVFERIYENTDRYWREYSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTGGSSGVGFLQQALALTFFPELFDVRTSVGVDNRPPQGSADAGKR,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,nadph,seq_3110aed126d649f5,38.43390161870956,1.5847144741200083,s^(-1),0.382543000104194,0.3373717235439748,0.1803315476606499 +fold1_WT_idx001227,kcat,CatPred,MFSAGHKIKGTVVLMPKNELEVNPDGSAVDNLNAFLGRSVSLQLISATKADAHGKGKVGKDTFLEGINTSLPTLGAGESAFNIHFEWDGSMGIPGAFYIKNYMQVEFFLKSLTLEAISNQGTIRFVCNSWVYNTKLYKSVRIFFANHTYVPSETPAPLVSYREEELKSLRGNGTGERKEYDRIYDYDVYNDLGNPDKSEKLARPVLGGSSTFPYPRRGRTGRGPTVTDPNTEKQGEVFYVPRDENLGHLKSKDALEIGTKSLSQIVQPAFESAFDLKSTPIEFHSFQDVHDLYEGGIKLPRDVISTIIPLPVIKELYRTDGQHILKFPQPHVVQVSQSAWMTDEEFAREMIAGVNPCVIRGLEEFPPKSNLDPAIYGDQSSKITADSLDLDGYTMDEALGSRRLFMLDYHDIFMPYVRQINQLNSAKTYATRTILFLREDGTLKPVAIELSLPHSAGDLSAAVSQVVLPAKEGVESTIWLLAKAYVIVNDSCYHQLMSHWLNTHAAMEPFVIATHRHLSVLHPIYKLLTPHYRNNMNINALARQSLINANGIIETTFLPSKYSVEMSSAVYKNWVFTDQALPADLIKRGVAIKDPSTPHGVRLLIEDYPYAADGLEIWAAIKTWVQEYVPLYYARDDDVKNDSELQHWWKEAVEKGHGDLKDKPWWPKLQTLEDLVEVCLIIIWIASALHAAVNFGQYPYGGLIMNRPTASRRLLPEKGTPEYEEMINNHEKAYLRTITSKLPTLISLSVIEILSTHASDEVYLGQRDNPHWTSDSKALQAFQKFGNKLKEIEEKLVRRNNDPSLQGNRLGPVQLPYTLLYPSSEEGLTFRGIPNSISI,Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1,epitestosterone,seq_07f06fe435587bbd,0.9050031377659478,-0.0433499150355986,s^(-1),0.7516967738413115,0.569523638476472,0.4906025530100272 +fold1_WT_idx001235,kcat,CatPred,MKKGVLRPGHIQLRVLNLESALAHYRDLLGLIEVDRDDFGRVYLKAWTEVDKFSLVLREADEPGMDFMGFKVVDEDALRQLERDLMAYGCAVEQLPAGELNSCGRRVRFQAPSGHHFELYADKEYTGKWGVNEVNPEAWPRDLKGMAAVRFDHALMYGDELPATYDLFTKVLGFYLAEQVLDENGTRVAQFLSLSTKAHDVAFIHHPEKGRLHHVSFHLETWEDVLRAADLISMTDTSIDIGPTRHGLTHGKTIYFFDPSGNRNEVFCGGDYNYPDHKPVTWTTDQLGKAIFYHDRILNERFMTVLT,O=[N+]([O-])c1ccc(O)c(O)c1,nadp+,seq_d65afb3956cd8553,3.106531226637176,0.4922757234691898,s^(-1),0.6478977591397372,0.3955506892251921,0.5131385373870962 +fold1_MD_idx001244,kcat,CatPred,MASRIAKDVTELIGNTPLVYLNNVAEGCVGRVAAKLEMMEPCSSVKDRIGFSMISDAEKKGLIKPGESVLIEPTSGNTGVGLAFTAAAKGYKLIITMPASMSTERRIILLAFGVELVLTDPAKGMKGAIAKAEEILAKTPNGYMLQQFENPANPKIHYETTGPEIWKGTGGKIDGFVSGIGTGGAITGAGKYLKEQNANVKLYGVEPVESAILSGGKPGPHKIQGIGAGFIPSVLNVDLIDEVVQVSSDESIDMARQLALKEGLLVGISSGAAAAAAIKLAQRPENAGKLFVAIFPSFGERYLSTVLFDATRKEAEAMTFEA,[S-2],"17alpha,21-dihydroxy-5beta-pregnane-3,11,20-trione",seq_6035b73d1e58eb44,3.483999334817652,0.5420780634179876,s^(-1),1.012584566238284,0.3951132647494981,0.9323159399060847 +fold1_MD_idx001246,kcat,CatPred,MASRIAKDVTELIGNTPLVYLNNVAEGCVGRVAAKLEMMEPCSSVKDRIGFSMISDAEKKGLIKPGESVLIEPTAGNTGVGLAFTAAAKGYKLIITMPASMSTERRIILLAFGVELVLTDPAKGMKGAIAKAEEILAKTPNGYMLQQFENPANPKIHYETTGPEIWKGTGGKIDGFVSGIGTGGTITGAGKYLKEQNANVKLYGVEPVESAILSGGKPGPHKIQGIGAGFIPSVLNVDLIDEVVQVSSDESIDMARQLALKEGLLVGISSGAAAAAAIKLAQRPENAGKLFVAIFPSFGERYLSTVLFDATRKEAEAMTFEA,[S-2],"5beta-androstane-3,17-dione",seq_61657e48ff819068,2.6169248339636537,0.4177912485613072,s^(-1),1.0514094598222574,0.418924076324245,0.9643466547251612 +fold1_WT_idx001246,kcat,CatPred,MKTLCTHSLPKEKMPYLLRSGEGERYLFGRQVATVMANGRSTGDLFEIVLLSGGKGDAFPLHVHKDTHEGILVLDGKLELTLDGERYLLISGDYANIPAGTPHSYRMQSHRTRLVSYTMKGNVAHLYSVIGNPYDHAEHPPYASEEVSNERFAEAAAVADIVFLDEAKPACSAKLAELTELPDGAVPYVLESGEGDRLLTGDQLHRIVAAQKNTDGQFIVVSSEGPKGDRIVDHYHEYHTETFYCLEGQMTMWTDGQEIQLNPGDFLHVPANTVHSYRLDSHYTKMVGVLVPGLFEPFFRTLGDPYEGHIFPCEPQALRFDRILQNIEALDLKVMKP,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,"5beta-androstane-3,17-dione",seq_849e49a0e64257c8,26.842277676344708,1.4288193647122605,s^(-1),0.162568695480235,0.1420458027007297,0.0790668747659268 +fold1_MD_idx001247,kcat,CatPred,MASRIAKDVTELIGNTPLVYLNNVAEGCVGRVAAKLEMMEPCSSVKDRIGFSMISDAEKKGLIKPGESVLIEPTTGNTGVGLAFTAAAKGYKLIITMPASMSTERRIILLAFGVELVLTDPAKGMKGAIAKAEEILAKTPNGYMLQQFENPANPKIHYETTGPEIWKGTGGKIDGFVSGIGTGGTITGAGKYLKEQNANVKLYGVEPVESAILSGGKPGPHKIQGIGAGFIPSVLNVDLIDEVVQVSSDESIDMARQLALKEGLLVGISSGAAAAAAIKLAQRPENAGKLFVAIFPSFGERYLSTVLFDATRKEAEAMTFEA,[S-2],"5beta-androstane-3,17-dione",seq_0a298c840759fd86,2.595329464713404,0.4141924972999556,s^(-1),1.0161422307463055,0.4011652343698953,0.9336013538116924 +fold1_WT_idx001249,kcat,CatPred,MGRYRIRVATGAWLFSGSYNRVQLWLVGTRGEAELELQLRPARGEEEEFDHDVAEDLGLLQFVRLRKHHWLVDDAWFCDRITVQGPGACAEVAFPCYRWVQGEDILSLPEGTARLPGDNALDMFQKHREKELKDRQQIYCWATWKEGLPLTIAADRKDDLPPNMRFHEEKRLDFEWTLKAGALEMALKRVYTLLSSWNCLEDFDQIFWGQKSALAEKVRQCWQDDELFSYQFLNGANPMLLRRSTSLPSRLVLPSGMEELQAQLEKELQNGSLFEADFILLDGIPANVIRGEKQYLAAPLVMLKMEPNGKLQPMVIQIQPPNPSSPTPTLFLPSDPPLAWLLAKSWVRNSDFQLHEIQYHLLNTHLVAEVIAVATMRCLPGLHPIFKFLIPHIRYTMEINTRARTQLISDGGIFDKAVSTGGGGHVQLLRRAAAQLTYCSLCPPDDLADRGLLGLPGALYAHDALRLWEIIARYVEGIVHLFYQRDDIVKGDPELQAWCREITEVGLCQAQDRGFPVSFQSQSQLCHFLTMCVFTCTAQHAAINQGQLDWYAWVPNAPCTMRMPPPTTKEDVTMATVMGSLPDVRQACLQMAISWHLSRRQPDMVPLGHHKEKYFSGPKPKAVLNQFRTDLEKLEKEITARNEQLDWPYEYLKPSCIENSVTI,CCCCC[C@@H](/C=C/C=C\CCCCCCCC(=O)O)OO,3beta-hydroxyandrost-5-en-17-one,seq_f2b7e56a5de014d4,2.111450219236637,0.3245808467054264,s^(-1),0.3834677685394211,0.2964980306085635,0.2431798662592082 +fold1_WT_idx001250,kcat,CatPred,MGLYRIRVSTGASLYAGSNNQVQLWLVGQHGEAALGKRLWPARGKETELKVEVPEYLGPLLFVKLRKRHLLKDDAWFCNWISVQGPGAGDEVRFPCYRWVEGNGVLSLPEGTGRTVGEDPQGLFQKHREEELEERRKLYRWGNWKDGLILNMAGAKLYDLPVDERFLEDKRVDFEVSLAKGLADLAIKDSLNVLTCWKDLDDFNRIFWCGQSKLAERVRDSWKEDALFGYQFLNGANPVVLRRSAHLPARLVFPPGMEELQAQLEKELEGGTLFEADFSLLDGIKANVILCSQQHLAAPLVMLKLQPDGKLLPMVIQLQLPRTGSPPPPLFLPTDPPMAWLLAKCWVRSSDFQLHELQSHLLRGHLMAEVIVVATMRCLPSIHPIFKLIIPHLRYTLEINVRARTGLVSDMGIFDQIMSTGGGGHVQLLKQAGAFLTYSSFCPPDDLADRGLLGVKSSFYAQDALRLWEIIYRYVEGIVSLHYKTDVAVKDDPELQTWCREITEIGLQGAQDRGFPVSLQARDQVCHFVTMCIFTCTGQHASVHLGQLDWYSWVPNAPCTMRLPPPTTKDATLETVMATLPNFHQASLQMSITWQLGRRQPVMVAVGQHEEEYFSGPEPKAVLKKFREELAALDKEIEIRNAKLDMPYEYLRPSVVENSVAI,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-],3beta-hydroxyandrost-5-en-17-one 3-sulfate,seq_89dc31319810b0d0,2.9175687579526874,0.4650210997979798,s^(-1),0.4697224329232475,0.3112401393533349,0.3518078163524105 +fold1_WT_idx001258,kcat,CatPred,MALSKISPTEGSRRILEDHHIDEDVGFALPHPLVELPDAYSPWVLVARNLPVLIENGQLREEVEKLPTLSTDGLRGHRLQRLAHLALGYITMAYVWNRGDDDVRKVLPRNIAVPYCELSEKLGLPPILSYADCVLANWKKKDPNGPMTYENMDILFSFPGGDCDKGFFLVSLLVEIAASPAIKAIPTVSSAVERQDLKALEKALHDIATSLEKAKEIFKRMRDFVDPDTFFHVLRIYLSGWKCSSKLPEGLLYEGVWDTPKMFSGGSAGQSSIFQSLDVLLGIKHEAGKESPAEFLQEMREYMPPAHRNFLFFLESAPPVREFVISRHNEDLTKAYNECVNGLVSVRKFHLAIVDTYIMKPSKKKPTDGDKSEEPSNVESRGTGGTNPMTFLRSVKDTTEKALLSWP,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,(1s)-(+)-camphorquinone,seq_8ff615cad7527de9,1.601919201586094,0.2046406071350839,s^(-1),1.2106270788749252,1.095894475287054,0.5144251385192475 +fold1_MD_idx001259,kcat,CatPred,MTGLYELVWRVLHALLCLHRTLTSWLRVRFGTWNWIWRRCCRAASAAVLAPLGFTLRKPPAVGRNRRHHRHPRGGSCLAAAHHRMRWRADGRSLEKLPVHMGLVITEVEQEPSFSDIASLVVWCMAVGISYISVYDHQGIFKRNNSRLMDEILKQQQELLGLDCSKYSPEFANSNDKDDQVLNCHLAVKVLSPEDGKADIVRAAQDFCQLVAQKQKRPTDLDVDTLASLLSSNGCPDPDLVLKFGPVDSTLGFLPWHIRLTEIVSLPSHLNISYEDFFSALRQYAACEQHLGK,C=C(C)CCOP(=O)(O)OP(=O)(O)O,"9,10-phenanthroquinone",seq_af1a16da7820c063,0.5469894853475993,-0.2620210219287383,s^(-1),1.071448772773016,0.3416044317806725,1.0155337930687516 +fold1_MD_idx001263,kcat,CatPred,MNLEKINELTAQDMAGVNAAILEQLNSDVQLINQLGYYIVSGGGKRIRPMIAVLAARAVGYEGNAHVTIAALIEFIHTATLLHDDVVDESDMARGKATANAAFGNAASVLVGDFIYTRAFQMMTSLGSLKVLEVMSEAVNVIAEGEVLQLMNVNDPDITEENYMRVIYSKTARLFEAAAQCSGILAGCTPEEEKGLQDYGRYLGTAFQLIDDLLDYNADGEQLGKNVGDDLNEGKPTLPLLHAMHHGTPEQAQMIRTAIEQGNGRHLLEPVLEAMNACGSLEWTRQRAEEEADKAIAALQVLPDTPWREALIGLAHIAVQRDR,C=C(C)CCOP(=O)(O)OP(=O)(O)O,4-nitroacetophenone,seq_d609aed395e196a0,2.970566909473386,0.4728393389338196,s^(-1),0.2659612281900443,0.1808555217840994,0.1950042439039672 +fold1_WT_idx001264,kcat,CatPred,MRYTPEVSLDEYGVSLQNGFLPHSPPLKTMESPYYWPWEHIVSDLPDHIRFRTIRQAVETLPVLSTSKLQGEPEWRRAYLLLAYLTHAYIWGGEKPKDVLPPAISSPFLEVSSHLELPPCATYAALNLWNYATSDPNADLTDPDLLSVTASFTGTKDEEWFLMISVALEAKGAQLIPLMLDTIHAVSIDDAQLACDSLLALSEGLKELRKLLERMYEKNRPSVFYHQLRPLLAGSKNMASAGLPNGVFYDIGDGQGQWHQYSGGSNAQSSLIQTFDIFLGVEHIATGGMKTNDAVQPRAKNGFMQEMRNYMPGPHRRFLEMLTRVSNVRAYALSHKANSPIRDAYNAAVMSLGVFRDSHIQIVTRYIIMAAKAKPPTNESTQVNLATSTTTHMRDKNEKLTGGIHGTGGTDLIPFLKQTRDTTKATASYD,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,4-nitroacetophenone,seq_6e4df0e0c66560ac,52.11797224385829,1.7169875102555436,s^(-1),0.906057701561228,0.5776230609080372,0.6980631476203605 +fold1_MD_idx001285,kcat,CatPred,MNSNKELMQRRSQAIPRGVGQIHPIFADRAENCRVWDVEGREYLDFAGGQAVLNTGHLHPKVVAAVEAQLKKLSHTCFQVLAYEPYLELCEIMNQKVPGDFAKKTLLVTTGSEAVENAVKIARAATKRSGTIAFSGAYHGRTHYTLALTGKVNPYSAGMGLMPGHVYRALYPCPLHGISEDDAIASIHRIFKNDAAPEDIAAIVIEPVQGEGGFYASSPAFMQRLRALCDEHGIMLIADEVQSGAGRTGTLFAMEQMGVAPDLTTFAKSIAGGFPLAGVTGRAEVMDAVAPGGLGGTYAGNPIACVAALEVLKVFEQENLLQKANDLGQKLKDGLLAIAEKHPEIGDVRGLGAMIAIELFEDGDHNKPDAKLTAEIVARARDKGLILLSCGPYYNVLRILVPLTIEDAQIRQGLEIISQCFDEAKQ,NCCCC(=O)O,nadph,seq_9c31ffb26b9b0cf5,27.244352298059425,1.4352764875301849,s^(-1),0.4701677028226017,0.3413141648371144,0.3233609587736674 +fold1_MD_idx001287,kcat,CatPred,MNSNKELMQRRSQAIPRGVGQIHPIFADRAENCRVWDVEGREYLDFAGGIAVLNTGHLHPKVVAAVEAQLKKLSHTCFQVLAYEPYLELCEIMNQKVPGDFAKKTLLVTTGSEAVENAVKIARAATKRSGTIAFSGAYHGRTHYTLALTGKVNPYSAGMGLMPGHVYRALYPCPLHGISEDDAIASIHRIFKNDAAPEDIAAIVIEPVQGEGGFYASSPAFMQRLRALCDEHGIMLIADEAQSGAGRTGTLFAMEQMGVAPDLTTFAKSIAGGFPLAGVTGRAEVMDAVAPGGLGGTYAGNPIACVAALEVLKVFEQENLLQKANDLGQKLKDGLLAIAEKHPEIGDVRGLGAMIAIELFEDGDHNKPDAKLTAEIVARARDKGLILLSCGPYYNVLRILVPLTIEDAQIRQGLEIISQCFDEAKQ,O=C([O-])CCC(=O)[O-],nadph,seq_955c0ff3fd3dc4f5,52.66484486956396,1.7215208092579246,s^(-1),0.7938168791437001,0.2881780449671828,0.7396611737899564 +fold1_WT_idx001289,kcat,CatPred,MHFPGHSSKKEESAQAALTKLNSWFPTTKNPVIISAPMYLIANGTLAAEVSKAGGIGFVAGGSDFRPGSSHLTALSTELASARSRLGLTDRPLTPLPGIGVGLILTHTISVPYVTDTVLPILIEHSPQAVWLFANDPDFEASSEPGAKGTAKQIIEALHASGFVVFFQVGTVKDARKAAADGADVIVAQGIDAGGHQLATGSGIVSLVPEVRDMLDREFKEREVVVVAAGGVADGRGVVGALGLGAEGVVLGTRFTVAVEASTPEFRRKVILETNDGGLNTVKSHFHDQINCNTIWHNVYDGRAVRNASYDDHAAGVPFEENHKKFKEAASSGDNSRAVTWSGTAVGLIKDQRPAGDIVRELREEAKERIKKIQAFAA,CCCC[N+](=O)[O-],nadph,seq_71187de82e7fd6f7,21.472604592971663,1.3318847268651468,s^(-1),0.7437275827740254,0.7191390370710655,0.1896569606932354 +fold1_MD_idx001293,kcat,CatPred,MSSTHQLVSSMISSSSSTFLAPSNFNLRTRNACLPMAKRVNTCKCVATPQEKIEYKTKVSRNSNMSKLQAGYLFPEIARRRSAHLLKYPDAQVISLGIGDTTEPIPEVITSAMAKKAHELSTIEGYSGYGAEQGAKPLRAAIAKTFYGGLGIGDDDVFVSDGAKCDISRLQVMFGSNVTIAVQDPSYPAYVDSSVIMGQTGQFNTDVQKYGNIEYMRCTPENGFFPDLSTVGRTDIIFFCSPNNPTGAAATREQLTQLVEFAKKNGSIIVYDSAYAMYMSDDNPRSIFEIPGAEEVAMETASFSKYAGFTGVRLGWTVIPKKLLYSDGFPVAKDFNRIICTCFNGASNISQAGALACLTPEGLEAMHKVIGFYKENTNIIIDTFTSLGYDVYGGKNASYVWVHFPNQSSWDVFAEILEKTHVVTTPGSGFGPGGEGFVRVSAFGHRENILEACRRFKQLYK,O=C(O)CCC(=O)C(=O)O,nadph,seq_dba0e21a69cea512,2.5770424813874984,0.4111215777593285,s^(-1),0.4586633676365437,0.4297357173568713,0.1603100060491251 +fold1_MD_idx001297,kcat,CatPred,MKPLSWSEAFGKGAGRIQAETIRELLKLTQRPGILSFAGGLPAPELFPKEEAAEAAARILREKGEVALQYSPTEGYAPLRAFVAEWIGVRPEEVLITTGSQQALDLVGKVFLDEGSPVLLEAPSYMGAIQAFRLQGPRFLTVPAGEEGPDLDALEEVLKRERPRFLYLIPSFQNPTGGLTPLPARKRLLQMVMERGLVVVEDDAYRELYFGEARLPSLFELAREAGYPGVIYLGSFSKVLSPGLRVAFAVAHPEALQKLVQAKQGADLHTPMLNQMLVHELLKEGFSERLERVRRVYREKAQAMLHALDREVPKEVRYTRPKGGMFVWMELPKGLSAEGLFRRALEENVAFVPGGPFFANGGGENTLRLSYATLDREGIAEGVRRLGRALKGLLALV,N[C@@H](CCCC(=O)O)C(=O)O,nadph,seq_dc64438a39a1fe34,4.099318750681281,0.612711689060544,s^(-1),0.6176648831629443,0.5881716029934357,0.188584393110421 +fold1_MD_idx001300,kcat,CatPred,MKPLSWSEAFGKGAGRIQASTIQELLKLTQRPGILSFAGGLPAPELFPKEEAAEAAARILREKGEVALQYSPTEGYAPLRAFVAEWIGVRPEEVLITTGSQQALDLVGKVFLDEGSPVLLEAPSYMGAIQAFRLQGPRFLTVPAGEEGPDLDALEEVLKRERPRFLYLIPSFQNPTGGLTPLPARKRLLQMVMERGLVVVEDDAYRELYFGEARLPSLFELAREAGYPGVIYLGSFSKVLSPGLRVAFAVAHPEALQKLVQAKQGADLHTPMLNQMLVHELLKEGFSERLERVRRVYREKAQAMLHALDREVPKEVRYTRPKGGMFVWMELPKGLSAEGLFRRALEENVAFVPGGPFFANGGGENTLRLSYATLDREGIAEGVRRLGRALKGLLALV,O=C(O)CCC(=O)C(=O)O,nadph,seq_590cb4fc9e4b5fda,1.370475287845487,0.1368712088291091,s^(-1),0.8035267372127272,0.7512465242550243,0.2851032746400441 +fold1_WT_idx001304,kcat,CatPred,METPILIKLGNGLSIPSVQELAKLTLAEIPSRYTCTGESPLNNIGASVTDDETVPVIDLQNLLSPEPVVGKLELDKLHSACKEWGFFQLVNHGVDALLMDNIKSEIKGFFNLPMNEKTKYGQQDGDFEGFGQPYIESEDQRLDWTEVFSMLSLPLHLRKPHLFPELPLPFRETLESYLSKMKKLSTVVFEMLEKSLQLVEIKGMTDLFEDGLQTMRMNYYPPCPRPELVLGLTSHSDFSGLTILLQLNEVEGLQIRKEERWISIKPLPDAFIVNVGDILEIMTNGIYRSVEHRAVVNSTKERLSIATFHDSKLESEIGPISSLVTPETPALFKRGRYEDILKENLSRKLDGKSFLDYMRM,COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341,nadph,seq_68279fa718d0ff43,0.0081202242676992,-2.0904319760692607,s^(-1),0.6232884262237676,0.2177634120511292,0.5840098960089214 +fold1_MD_idx001309,kcat,CatPred,MKTLSPAVITLLWRQDAAEFYFSRLSHLPWAMLLHSGYADHPYSRFDIVVAEPICTLTTFGKETVVSESEKRTTTTDDPLQVLQQVLDRADIRPTHNEDLPFQGGALGLFGYDLGRRFESLPEIAEQDIVLPDMAVGIYDWALIVDHQRHTVSLLSHNDVNARRAWLESQQFSPQEDFTLTSDWQSNMTREQYGEKFRQVQEYLHSGDCYQVNLAQRFHATYSGDEWQAFLQLNQANRAPFSAFLRLEQGAILSLSPERFILCDNSEIQTRPIAGTLPRLPDPQEDSKQAVKLANSAKDRAENLMIVDLMRNDIGRVAVAGSVKVPELFVVEPFPAVHHLVSTITAQLPEQLHASDLLRAAFPGGSITGAPKVRAMEIIDELEPQRRNAWCGSIGYLSFCGNMDTSITIRTLTAINGQIFCSAGGGIVADSQEEAEYQETFDKVNRILKQLEK,C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O,nadph,seq_745604a85c3c4a06,0.1280613762315347,-0.8925818352734491,s^(-1),0.6070422304473094,0.28866895762615,0.5340135788998969 +fold1_MD_idx001314,kcat,CatPred,MQEIIDQFAIDKEKMEIIVSKLLEEMENGLQDKPSTLQMLPTYAPIPTGKEVGTFMGIDVGGTNLRVLLLEIPEPGVRGELKSVECIMPKTSTTVDQFFGFIAQKIKEFVENNNLKEKEIKAGLTFSFAVEQIAIDKGIQQSWTKGWDVKESIGKDIVEIFHNQLAKINVNNIRIVAFINDTTGTFANLAYDDASCGMGLIFGTGTNGCYIEKTSNFAASKLKSVYKEDYMIVNTEWGGLQFPELGLNRFDDMINDVSVNKDQQRYEKMSSGIYMGWLARLAIRELIEKKVIFERYADAEVFSNSPDDTQFNDKKKYSSRHTEIVEDTSPELSRVDTILKSLGVNDSTLEERKILKAITEAVVKRAAYLSAAATVALYRKMVPYMKERTTAGIDGTVYEKSVPFKRFYLEAIRLLQPKENFTCQLSKDGSGLGAVIVAAAVACKH,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,nadph,seq_99d3a470b4bed7f7,42.55199436516806,1.628919919802264,s^(-1),0.559857726808117,0.3334819395408896,0.4497004228003333 +fold1_WT_idx001317,kcat,CatPred,MSTYPINAPGQSADAAVLIVGGGPTGLIAANELLRRGVSCRMIDRLPVAHQTSKSCTIHARSMEMMEHIGIAARYIETGVRSNGFTFNFENTDANALLDFSVLPGRYPFITIYNQNETERVLRHDLEATYSFQPEWGTQLLALNQDENGIRADLRLKDGTKQTISPRWVIGADGVRSRVRECLGIAYEGEDYEENVLQMMDVGIQDFEAGDDWIHYFIGQDKFVFVTKLPGSNYRVIISDLGGANKSNLEETREAFQGYLSSFDDHATLDEPRWATKWRVWKRMATAYRKGNVFLAGDAAHCHSPSGGSGMNVGMQDAFNLGWKIAMVERGEAKPDLLDTYHTERTPVAQQLLEGTHAMHEIIMGHGKGLTDRIELTQAPGWHDAATYRVSGMSYNYRDQLVSFNDDRLAGPSAGDRIPDAELAPRIRLFDLVRNTRPTLLVAPATEAEVAEAEKLRDLIREQWPLVKPVLVRPQGSEESIEGDVHVDSYGQLKREWGDNAKGWAALLRPDNYIHARAGLDRGDLLVQAIDAMLVRCA,Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,nadph,seq_eb5d2d5dea87810a,0.0121116283393732,-1.916797464514728,s^(-1),1.2289570496861353,0.546482278004391,1.1007690719675864 +fold1_MD_idx001320,kcat,CatPred,MSGASSSEQNNNSYETKTPNLRMSEKKCSWASYMTNSPTLIVMIGLPARGKTYVSKKLTRYLNWIGVPTKVFNLGVYRREAVKSYKSYDFFRHDNEEAMKIRKQCALVALEDVKAYLTEENGQIAVFDATNTTRERRDMILNFAEQNSFKVFFVESVCDDPDVIAANILEVKVSSPDYPERNRENVMEDFLKRIECYKVTYRPLDPDNYDKDLSFIKVINVGQRFLVNRVQDYIQSKIVYYLMNIHVQPRTIYLCRHGESEFNLLGKIGGDSGLSVRGKQFAQALRKFLEEQEITDLKVWTSQLKRTIQTAESLGVPYEQWKILNEIDAGVCEEMTYAEIEKRYPEEFALRDQEKYLYRYPGGESYQDLVQRLEPVIMELERQGNVLVISHQAVMRCLLAYFLDKGADELPYLRCPLHTIFKLTPVAAGCKVETIKLNVEAVNTHRDKPTNNFPKNQTPVRMRRNSFTPLSSSNTIRRPRNYSVGSRPLKPLSPLRAQDMQEGAD,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,nadph,seq_f646ee3f6bd91fd8,0.2356372425642747,-0.6277560680363944,s^(-1),0.2539841050190013,0.1744435602463554,0.1846005685009644 +fold1_WT_idx001326,kcat,CatPred,MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFARTTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGKRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG,CC(=O)c1ccc(O)cc1,nadph,seq_71dfe7119ee469ec,2.3019375873964365,0.3620935443950843,s^(-1),0.4014682878722727,0.3854179629577287,0.1123822939639908 +fold1_MD_idx001327,kcat,CatPred,MLDDRARMEAAKKEKVEQILAEFQLQEEDLKKVMRRMQKEMDRGLRLETHEEASVKMLPTYVRSTPEGSEVGDFLSLDLGGTNFRVMLVKVGEGEEGQWSVKTKHQMYSIPEDAMTGTAEMLFDYISECISDFLDKHQMKHKKLPLGFTFSFPVRHEDIDKGILLNWTKGFKASGAEGNNVVGLLRDAIKRRGDFEMDVVAMVADTVATMISCYYEDHQCEVGMIVGTGCNACYMEEMQNVELVEGDEGRMCVNTEWGAFGDSGELDEFLLEYDRLVDESSANPGQQLYEKLIGGKYMGELVRLVLLRLVDENLLFHGEASEQLRTRGAFETRFVSQVESDTGDRKQIYNILSTLGLRPSTTDCDIVRRACESVSTRAAHMCSAGLAGVINRMRESRSEDVMRITVGVDGSVYKLHPSFKERFHASVRRLTPSCEITFIESEEGSGRGAALVSAVACKKACMLGQ,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,nadph,seq_1d7fb12104f016e2,80.28272872434607,1.904622125272676,s^(-1),0.3622754889446044,0.2731144602394434,0.2380168512903438 +fold1_WT_idx001327,kcat,CatPred,MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFARTTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGKRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG,CCC(=O)c1ccc(O)cc1,nadph,seq_71dfe7119ee469ec,3.2557707286344644,0.5126538142777493,s^(-1),0.3447940326337232,0.3398209653392151,0.0583492626838506 +fold1_MD_idx001335,kcat,CatPred,MLDDRARMEAAKKEKVEQILAEFQLQEEDLKKVMRRMQKEMDRGLRLETHEEASVKMLPTYVRSTPEGSEVGDFLSLDLGGTNFRVMLVKVGEGEEGQWSVKTKHQMYSIPEDAMTGTAEMLFDYISECISDFLDKHQMKHKKLPLGFTFSFPVRHEDIDKGILLNWTKGFKASGAEGNNVVGLLRDAIKRRGDFEMDVVAMVNDTVATMISCCYEDHQCEVGMIVGTGCNACYMEEMQNVELVEGDEGRMCVNTEWGAFGDSGELDEFLLEYDRLVDESSANPGQQLYEKLIGGKYMGELVRLVLLRLVDENLLFHGEASEQLRTRGAFETRFVSQVESDTGDRKQIYNILSTLGLRPSTTDCDIVRRACESVSTRAAHMCSAGLAGVINRMRESRSEDVMRITVGVDGSVYKLHPSFKERFHASVRRLTPSCEITFIESEEGSGRGAALVSAVACKKACMLGQ,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,nadph,seq_13591f8071260223,76.36060708987723,1.8828693725075856,s^(-1),0.377276537596566,0.2769724210096022,0.2561715515449222 +fold1_WT_idx001335,kcat,CatPred,MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFARTTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGKRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG,O=Cc1ccc[nH]1,nadph,seq_71dfe7119ee469ec,3.17971602006992,0.5023883349455103,s^(-1),0.3609220119170926,0.3248871685814867,0.1572037734196816 +fold1_MD_idx001336,kcat,CatPred,MSALPQLYIQCNPLLDVSAPVDDAFLEKYKVQKTSACLMEEIHKGIFEELEQHPNVTYVPGGSGLNTARVAQWIAQAPKSSLFNYVGCASDDKYGKILKEAAEKNGVNMHLEYTTKAPTGSCAVCISGKDASLVANLSAANLLSADHMHSSDVVETLKGCQLYYLTGFTLTIDVNYVLQVAEAARASGGQFMMNLSAPFVLQYFTESFNKAAPYLDVIFGNEVEAKALADAMKWNPASTHNLAKKAAMELPYSGTRDRIVDFTQGSQPTVYATRSGKTGSVTVQPIAHDIIVDLNGAGDAFVGGFLAAYAMSCSIQRCCEVGNYAAGVIIQHNGCTYPEKPSISP,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,nadph,seq_612f662d77ff38b7,64.46039507200503,1.8092929629365693,s^(-1),1.0750035936073057,0.5179347444688904,0.9420065428332046 +fold1_MD_idx001339,kcat,CatPred,MSALPQLYIQCNPLLDVSAPVDDAFLEKYKVQKTSACLMEEIHKGIFEELEQHPNVTYVPGGSGLNTAKVAQWIAQAPKSSLFNYVGCASDDKYGKILKEAAEKNGVNMHLEYTTKAPTGSCAVCISGKDASLVANLSAANLLSADHMHSSDVVETLKGCQLYYLTGFTLTIDVNYVLQVAEAARASGGQFMMNLSAPFVLQYFTESFNKAAPYLDVIFGNEVEAKALADAMKWNPASTHNLAKKAAMELPYSGTRDRIVDFTQGSQPTVYATRSGKTGSVTVQPIAHDIIVDLNGAGDAFVGGFLAAYAMSCSIQRCCEVGNYAAGVIIQHNGCTYPEKPSISP,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,nadph,seq_3cfebc162636a9e6,62.22955372875018,1.7939966865085557,s^(-1),1.044840877572233,0.5201520794967484,0.9061645952260124 +fold1_MD_idx001343,kcat,CatPred,MASYPCHQHASAFDQAARSRGHSNRRTALRPRRQQEATEVRLEQKMPTLLRVYIDGPLGMGKTTTTQLLVALGSRDDIVYVPEPMTYWQVLGASETIANIYTTQHRLDQGEISAGDAAVVMTSAQITFGMPYAVTDAVLAPHIGGEAGSSHAPPPALTLIFDRHPIAALLCFPAARYLMGSMTPQAVLAFVALIPPTLPGTNIVLGALPEDRHIDRLAKRQRPGERLDLAMLAAIRRVYGLLANTVRYLQGGGSWREDWGQLSGTAVPPQGAEPQSNAGPRPHIGDTLFTLFRAPELLAPNGDLYNVFAWALDVLAKRLRPMHVFILDYDQSPAGCRDALLQLTSGMVQTHVTTPGSIPTICDLARTFAREMGEAN,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,nadph,seq_b6fcae275f327e35,0.0987553631205895,-1.0054393097730838,s^(-1),0.7372926384077041,0.5340974286631001,0.5082719462508808 +fold1_MD_idx001350,kcat,CatPred,MSGKLTVITGPMYSGKTTELLSFVEIYKLGKKKVAVFKPKIDSRYHSTMIVSASGNGVEAHVIERPEEMRKYIEEDTRGVFIDEVQFFNPSLFEVVKDLLDRGIDVFCAGLDLTHKQNPFETTALLLSLADTVIKKKAVCHRCGEYNATLTLKVAGGEEEIDVGGQEKYIAVCRDCYNTLKKRV,Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O,nadph,seq_5b11e33132885aa9,0.8994745571046094,-0.0460111167712909,s^(-1),0.3180511924291287,0.2933409369777172,0.1229132039230351 +fold1_WT_idx001357,kcat,CatPred,MALSQSVPFSATELLLASAIFCLVFWVLKGLRPRVPKGLKSPPEPWGWPLLGHVLTLGKNPHLALSRMSQRYGDVLQIRIGSTPVLVLSRLDTIRQALVRQGDDFKGRPDLYTSTLITDGQSLTFSTDSGPVWAARRRLAQNALNTFSIASDPASSSSCYLEEHVSKEAKALISRLQELMAGPGHFDPYNQVVVSVANVIGAMCFGQHFPESSDEMLSLVKNTHEFVETASSGNPLDFFPILRYLPNPALQRFKAFNQRFLWFLQKTVQEHYQDFDKNSVRDITGALFKHSKKGPRASGNLIPQEKIVNLVNDIFGAGFDTVTTAISWSLMYLVTKPEIQRKIQKELDTVIGRERRPRLSDRPQLPYLEAFILETFRHSSFLPFTIPHSTTRDTTLNGFYIPKKCCVFVNQWQVNHDPELWEDPSEFRPERFLTADGTAINKPLSEKMMLFGMGKRRCIGEVLAKWEIFLFLAILLQQLEFSVPPGVKVDLTPIYGLTMKHARCEHVQARLRFSIN,CCOc1ccc2nc3ccc(=O)cc-3oc2c1,nadph,seq_4bfbd8c396c68f91,304.83990205877075,2.4840718134212847,s^(-1),0.6654899882191362,0.408756486271807,0.5251619363116791 +fold1_MD_idx001363,kcat,CatPred,MVKVYAPASSANMSVGFDVLGAAVTPVDGALLGDVVTVEAAETFSLNNLGRFADKLPSEPRENIVYQCWERFCQELGKQIPVAMTLEKNMPIGSGLGSSACSVVAALMAMNEHCGKPLNDTRLLALMGELEGRISGSILYDNVAPCFLGGMQLMIEENDIISQQVPGFDEWLWVLAYPGIKVSTAEARAILPAQYRRQDCIAHGRHLAGFIHACYSRQPELAAKLMKDVIAEPYRERLLPGFRQARQAVAEIGAVASGISGSGPTLFALCDKPETAQRVADWLGKNYLQNQEGFVHICRLDTAGARVLEN,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,d-xylose,seq_ffb6a6269e9fc1a6,9.207525347106408,0.9641429230841913,s^(-1),0.3322950981411631,0.242886649387267,0.2267732519457972 +fold1_WT_idx001376,kcat,CatPred,MATSLSADSPQQLSSLSTQQTTLLLLFSVLAAVHLGQWLLRQWQRKPWSSPPGPFPWPLIGNAAAVGQASHLYFARLARRYGDVFQIRLGSCPVVVLNGESAIHQALVQQGSIFADRPPFASFRVVSGGRSLAFGHYSEHWKTQRRSAYSTMRAFSTRHPRSRGLLEGHALAEARELVAVLVRRCAGGAFLDPTQPVIVAVANVMSAVCFGCRYNHDDAEFLELLSHNEEFGRTVGAGSLVDVLPWLQLFPNPVRTTFRKFEQLNRNFSNFVLDKFLRHRESLVPGAAPRDMTDAFILSAEKKASGAPGDDSSGLDLEDVPATITDIFGASQDTLSTALLWLLILFTRYPDVQARVQAELDQVVGRDRLPCMSDQPNLPYVMAFLYESMRFSSFLPVTIPHATTANTFVLGYYIPKNTVVFVNQWSVNHDPAKWPNPEDFDPARFLDKDGFINKALASSVMIFSVGKRRCIGEELSKMLLFLFISILAHQCNFKANQNESSNMSFSYGLTIKPKSFRIHVSLRESMELLDNAVKKLQTEEGCK,Cc1c2ccccc2c(C)c2c1ccc1ccccc12,nadph,seq_8d3764e50653eae5,18.32604791116718,1.2630688176392486,s^(-1),1.0476941058730458,0.5100989754632504,0.9151294852164162 +fold1_MD_idx001377,kcat,CatPred,MAALRQPQVAELLAEARRAFREEFGAEPELAVSAPGRVNLIGEHTDYNQGLVLPMALELMTVLVGSPRKDGLVSLLTTSEGADEPQRLQFPLPTAQRSLEPGTPRWANYVKGVIQYYPAAPLPGFSAVVVSSVPLGGGLSSSASLEVATYTFLQQLCPDSGTIAARAQVCQQAEHSFAGMPCGIMDQFISLMGQKGHALLIDCRSLETSLVPLSDPKLAVLITNSNVRHSLASSEYPVRRRQCEEVARALGKESLREVQLEELEAARDLVSKEGFRRARHVVGEIRRTAQAAAALRRGDYRAFGRLMVESHRSLRDDYEVSCPELDQLVEAALAVPGVYGSRMTGGGFSGCTVTLLEASAAPHAMRHIQEHYGGTATFYLSQAADGAKVLCL,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O,nadph,seq_7d1eddc2fe62f043,1.882679930543261,0.2747764930309486,s^(-1),0.2991426289784472,0.1599588302834239,0.2527834747100682 +fold1_WT_idx001378,kcat,CatPred,MDSLVVLVLCLSCLLLLSLWRQSSGRGKLPPGPTPLPVIGNILQIGIKDISKSLTNLSKVYGPVFTLYFGLKPIVVLHGYEAVKEALIDLGEEFSGRGIFPLAERANRGFGIVFSNGKKWKEIRRFSLMTLRNFGMGKRSIEDRVQEEARCLVEELRKTKASPCDPTFILGCAPCNVICSIIFHKRFDYKDQQFLNLMEKLNENIKILSSPWIQICNNFSPIIDYFPGTHNKLLKNVAFMKSYILEKVKEHQESMDMNNPQDFIDCFLMKMEKEKHNQPSEFTIESLENTAVDLFGAGTETTSTTLRYALLLLLKHPEVTAKVQEEIERVIGRNRSPCMQDRSHMPYTDAVVHEVQRYIDLLPTSLPHAVTCDIKFRNYLIPKGTTILISLTSVLHDNKEFPNPEMFDPHHFLDEGGNFKKSKYFMPFSAGKRICVGEALAGMELFLFLTSILQNFNLKSLVDPKNLDTTPVVNGFASVPPFYQLCFIPV,CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,nadph,seq_40575e63939ceb3a,15.179631507140414,1.1812612289798845,s^(-1),1.124971535857648,0.474114390451882,1.0201845427452605 +fold1_WT_idx001391,kcat,CatPred,MQFFSLVSIFLFLSFLFLLRKWKNSNSQSKKLPPGPWKLPLLGSMLHMVGGLPHHVLRDLAKKYGPLMHLQLGEVSAVVVTSPDMAKEVLKTHDIAFASRPKLLAPEIVCYNRSDIAFCPYGDYWRQMRKICVLEVLSAKNVRSFSSIRRDEVLRLVNFVRSSTSEPVNFTERLFLFTSSMTCRSAFGKVFKEQETFIQLIKEVIGLAGGFDVADIFPSLKFLHVLTGMEGKIMKAHHKVDAIVEDVINEHKKNLAMGKTNGALGGEDLIDVLLRLMNDGGLQFPITNDNIKAIIFDMFAAGTETSSSTLVWAMVQMMRNPTILAKAQAEVREAFKGKETFDENDVEELKYLKLVIKETLRLHPPVPLLVPRECREETEINGYTIPVKTKVMVNVWALGRDPKYWDDADNFKPERFEQCSVDFIGNNFEYLPFGGGRRICPGISFGLANVYLPLAQLLYHFDWKLPTGMEPKDLDLTELVGVTAARKSDLMLVATPYQPSRE,CC1=CC[C@@]23C[C@@H]1C(C)(C)[C@@H]2CC[C@H]3C,hydroxyacetone,seq_ba5dec3354d73a7c,0.5727700832400322,-0.2420196740505492,s^(-1),0.5504043348200648,0.4324800663938012,0.3404495909246055 +fold1_WT_idx001398,kcat,CatPred,MWELVALLLLTLAYLFWPKRRCPGAKYPKSLLSLPLVGSLPFLPRHGHMHNNFFKLQKKYGPIYSVRMGTKTTVIVGHHQLAKEVLIKKGKDFSGRPQMATLDIASNNRKGIAFADSGAHWQLHRRLAMATFALFKDGDQKLEKIICQEISTLCDMLATHNGQSIDISFPVFVAVTNVISLICFNTSYKNGDPELNVIQNYNEGIIDNLSKDSLVDLVPWLKIFPNKTLEKLKSHVKIRNDLLNKILENYKEKFRSDSITNMLDTLMQAKMNSDNGNAGPDQDSELLSDNHILTTIGDIFGAGVETTTSVVKWTLAFLLHNPQVKKKLYEEIDQNVGFSRTPTISDRNRLLLLEATIREVLRLRPVAPMLIPHKANVDSSIGEFAVDKGTEVIINLWALHHNEKEWHQPDQFMPERFLNPAGTQLISPSVSYLPFGAGPRSCIGEILARQELFLIMAWLLQRFDLEVPDDGQLPSLEGIPKVVFLIDSFKVKIKVRQAWREAQAEGST,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C,phenylglyoxal,seq_8f81f82191ff79c4,0.1055719137212314,-0.9764516058389344,s^(-1),1.6074868578474588,1.573785891204501,0.3274323850781266 +fold1_WT_idx001401,kcat,CatPred,MWKLWRAEEGAAALGGALFLLLFALGVRQLLKQRRPMGFPPGPPGLPFIGNIYSLAASSELPHVYMRKQSQVYGEIFSLDLGGISTVVLNGYDVVKECLVHQSEIFADRPCLPLFMKMTKMGGLLNSRYGRGWVDHRRLAVNSFRYFGYGQKSFESKILEETKFFNDAIETYKGRPFDFKQLITNAVSNITNLIIFGERFTYEDTDFQHMIELFSENVELAASASVFLYNAFPWIGILPFGKHQQLFRNAAVVYDFLSRLIEKASVNRKPQLPQHFVDAYLDEMDQGKNDPSSTFSKENLIFSVGELIIAGTETTTNVLRWAILFMALYPNIQGQVQKEIDLIMGPNGKPSWDDKCKMPYTEAVLHEVLRFCNIVPLGIFHATSEDAVVRGYSIPKGTTVITNLYSVHFDEKYWRDPEVFHPERFLDSSGYFAKKEALVPFSLGRRHCLGEHLARMEMFLFFTALLQRFHLHFPHELVPDLKPRLGMTLQPQPYLICAERR,C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12,phenylglyoxal,seq_23eefe4961684291,0.0015713144205268,-2.803736903797113,s^(-1),0.8991513347635997,0.7206891100877123,0.537661909947268 +fold1_WT_idx001407,kcat,CatPred,MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSIIFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQMEYLDMVVNETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFSKKNKDNIDPYIYTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLGGLLQPEKPVVLKVESRDGTVSGA,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O,glyceraldehyde,seq_196728683f61132c,0.0137638526419489,-1.8612599856537675,s^(-1),1.914756184652316,1.673952750293422,0.9296092923639389 +fold1_WT_idx001409,kcat,CatPred,MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSIIFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQMEYLDMVVNETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFSKKNKDNIDPYIYTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLGGLLQPEKPVVLKVESRDGTVSGA,Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1,d-xylose,seq_196728683f61132c,0.045862190022885,-1.3385452105710836,s^(-1),1.9573354400868608,1.7355844597250183,0.904935692842889 +fold1_MD_idx001413,kcat,CatPred,MKVLVINAGTSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,4-hydroxy-2-nonenal,seq_6c3eeb0d3be514dd,583.057874126648,2.765711664821433,s^(-1),0.5030739954267239,0.4763133421536624,0.161892078129276 +fold1_MD_idx001415,kcat,CatPred,MKVLVINAGSTSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,4-bromophenylglyoxal,seq_5f2a2acd9606db94,562.9152450628283,2.7504430105308857,s^(-1),0.5058105306694377,0.4848646442292818,0.1440505803962975 +fold1_WT_idx001418,kcat,CatPred,MWKLWRAEEGAAALGGALFLLLFALGVRQLLKQRRPMGFPPGPPGLPFIGNIYSLAASSELPHVYMRKQSQVYGEIFSLDLGGISTVVLNGYDVVKECLVHQSEIFADRPCLPLFMKMTKMGGLLNSRYGRGWVDHRRLAVNSFRYFGYGQKSFESKILEETKFFNDAIETYKGRPFDFKQLITNAVSNITNLIIFGERFTYEDTDFQHMIELFSENVELAASASVFLYNAFPWIGILPFGKHQQLFRNAAVVYDFLSRLIEKASVNRKPQLPQHFVDAYLDEMDQGKNDPSSTFSKENLIFSVGELIIAGTETTTNVLRWAILFMALYPNIQGQVQKEIDLIMGPNGKPSWDDKCKMPYTEAVLHEVLRFCNIVPLGIFHATSEDAVVRGYSIPKGTTVITNLYSVHFDEKYWRDPEVFHPERFLDSSGYFAKKEALVPFSLGRRHCLGEHLARMEMFLFFTALLQRFHLHFPHELVPDLKPRLGMTLQPQPYLICAERR,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,1-naphthaldehyde,seq_23eefe4961684291,0.0154180943138214,-1.8119693020397445,s^(-1),0.5716072390197595,0.5393048210862602,0.189433750036548 +fold1_WT_idx001423,kcat,CatPred,MAAVVLENGVLSRKLSDFGQETSYIEDNSNQNGAISLIFSLKEEVGALAKVLRLFEENDINLTHIESRPSRLNKDEYEFFTYLDKRTKPVLGSIIKSLRNDIGATVHELSRDKEKNTVPWFPRTIQELDRFANQILSYGAELDADHPGFKDPVYRARRKQFADIAYNYRHGQPIPRVEYTEEEKQTWGTVFRTLKALYKTHACYEHNHIFPLLEKYCGFREDNIPQLEDVSQFLQTCTGFRLRPVAGLLSSRDFLGGLAFRVFHCTQYIRHGSKPMYTPEPDICHELLGHVPLFSDRSFAQFSQEIGLASLGAPDEYIEKLATIYWFTVEFGLCKEGDSIKAYGAGLLSSFGELQYCLSDKPKLLPLELEKTACQEYSVTEFQPLYYVAESFSDAKEKVRTFAATIPRPFSVRYDPYTQRVEVLDNTQQLKILADSINSEVGILCNALQKIKS,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,p-nitrobenzaldehyde,seq_4ca00a09673024c1,48.48527844547086,1.6856098940574291,s^(-1),1.0143115407223973,0.5969642308577103,0.8200375654316732 +fold1_MD_idx001426,kcat,CatPred,MKVLVINAGSASLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,CC(=O)[O-],d-glucose,seq_1f984425d87ab022,703.3300869124914,2.847159195972469,s^(-1),0.8275326001067587,0.615435991821866,0.5532167244486456 +fold1_WT_idx001427,kcat,CatPred,MPTPSAPSPQPKGFRRAVSEQDAKQAEAVTSPRFIGRRQSLIEDARKEREAAAAAAAAAVASSEPGNPLEAVVFEERDGNAVLNLLFSLRGTKPSSLSRAVKVFETFEAKIHHLETRPAQRPLAGSPHLEYFVRFEVPSGDLAALLSSVRRVSDDVRSAREDKVPWFPRKVSELDKCHHLVTKFDPDLDLDHPGFSDQVYRQRRKLIAEIAFQYKHGEPIPHVEYTAEEIATWKEVYVTLKGLYATHACREHLEGFQLLERYCGYREDSIPQLEDVSRFLKERTGFQLRPVAGLLSARDFLASLAFRVFQCTQYIRHASSPMHSPEPDCCHELLGHVPMLADRTFAQFSQDIGLASLGASDEEIEKLSTVYWFTVEFGLCKQNGELKAYGAGLLSSYGELLHSLSEEPEVRAFDPDTAAVQPYQDQTYQPVYFVSESFNDAKDKLRNYASRIQRPFSVKFDPYTLAIDVLDSPHTIQRSLEGVQDELHTLAHALSAIS,N[C@@H](Cc1ccccc1)C(=O)O,d-glucose,seq_d6d9df851a78c4a6,268.1544203994311,2.4283849604982573,s^(-1),1.0223971502007303,0.5636770939490832,0.8529736610796909 +fold1_MD_idx001428,kcat,CatPred,MKVLVINAGSSSLRYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,CC(=O)[O-],d-glucose,seq_167bc015ec4d8f39,692.6599486594964,2.8405200763634904,s^(-1),0.8448696820528978,0.632471862319946,0.5601643714354778 +fold1_MD_idx001433,kcat,CatPred,MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPAHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,glyceraldehyde,seq_dd23d0a3443b0c05,555.7395695036824,2.7448713203147905,s^(-1),0.5021227395268484,0.4828307883195363,0.1378465647039572 +fold1_MD_idx001438,kcat,CatPred,MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVAHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,CC(=O)OP(=O)(O)O,9-cis-retinal,seq_527b198a961bcb44,934.6386181114176,2.9706437215697346,s^(-1),0.9167075126263944,0.7806675010130122,0.4805319100411227 +fold1_WT_idx001438,kcat,CatPred,MSLIATVGPTGGVKNRLNIVDFVKNEKFFTLYVRSLELLQAKEQHDYSSFFQLAGIHGLPFTEWAKERPSMNLYKAGYCTHGQVLFPTWHRTYLSVLEQILQGAAIEVAKKFTSNQTDWVQAAQDLRQPYWDWGFELMPPDEVIKNEEVNITNYDGKKISVKNPILRYHFHPIDPSFKPYGDFATWRTTVRNPDRNRREDIPGLIKKMRLEEGQIREKTYNMLKFNDAWERFSNHGISDDQHANSLESVHDDIHVMVGYGKIEGHMDHPFFAAFDPIFWLHHTNVDRLLSLWKAINPDVWVTSGRNRDGTMGIAPNAQINSETPLEPFYQSGDKVWTSASLADTARLGYSYPDFDKLVGGTKELIRDAIDDLIDERYGSKPSSGARNTAFDLLADFKGITKEHKEDLKMYDWTIHVAFKKFELKESFSLLFYFASDGGDYDQENCFVGSINAFRGTAPETCANCQDNENLIQEGFIHLNHYLARDLESFEPQDVHKFLKEKGLSYKLYSRGDKPLTSLSVKIEGRPLHLPPGEHRPKYDHTQARVVFDDVAVHVIN,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,9-cis-retinal,seq_58aa359f3783d276,53.01744492796087,1.7244187939284623,s^(-1),0.8444169090656982,0.8012818320273701,0.2664344984774475 +fold1_MD_idx001445,kcat,CatPred,MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTALEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,CCC(=O)[O-],dimethylglyoxal,seq_11dad720cbc32e9a,195.8222179249585,2.291861965172916,s^(-1),0.8097028557965587,0.6666458230097952,0.4595672544347513 +fold1_WT_idx001455,kcat,CatPred,MSRQSISLRFPLLLLLLSPSPVFSADPGAPAPVNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPEIWTWLRTTLRPSPSFIHFLLTHGRWLWDFVNATFIRDTLMRLVLTVRSNLIPSPPTYNIAHDYISWESFSNVSYYTRILPSVPRDCPTPMDTKGKKQLPDAEFLSRRFLLRRKFIPDPQSTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDNLERQYQLRLFKDGKLKYQMLNGEVYPPSVEEAPVLMHYPRGIPPQSQMAVGQEVFGLLPGLMLYATIWLREHNRVCDLLKAEHPTWGDEQLFQTARLILIGETIKIVIEEYVQQLSGYFLQLKFDPELLFGAQFQYRNRIAMEFNQLYHWHPLMPDSFRVGPQDYSYEQFLFNTSMLVDYGVEALVDAFSRQPAGRIGGGRNIDHHILHVAVDVIKESRVLRLQPFNEYRKRFGMKPYTSFQELTGEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEMGAPFSLKGLLGNPICSPEYWKASTFGGEVGFNLVKTATLKKLVCLNTKTCPYVSFHVPDPRQEDRPGVERPPTEL,COc1ccccc1O,5alpha-androstane-3alpha-ol-17-one,seq_4b37b103e77d7311,83.26803312988787,1.920478306330872,s^(-1),0.2149472854527137,0.1810557560420669,0.1158496816030409 +fold1_WT_idx001456,kcat,CatPred,MLARALLLCAVLALSHTANPCCSHPCQNRGVCMSVGFDQYKCDCTRTGFYGENCSTPEFLTRIKLFLKPTPNTVHYILTHFKGFWNVVNNIPFLRNAIMSYVLTSRSHLIDSPPTYNADYGYKSWEAFSNLSYYTRALPPVPDDCPTPLGVKGKKQLPDSNEIVEKLLLRRKFIPDPQGSNMMFAFFAQHFTHQFFKTDHKRGPAFTNGLGHGVDLNHIYGETLARQRKLRLFKDGKMKYQIIDGEMYPPTVKDTQAEMIYPPQVPEHLRFAVGQEVFGLVPGLMMYATIWLREHNRVCDVLKQEHPEWGDEQLFQTSRLILIGETIKIVIEDYVQHLSGYHFKLKFDPELLFNKQFQYQNRIAAEFNTLYHWHPLLPDTFQIHDQKYNYQQFIYNNSILLEHGITQFVESFTRQIAGRVAGGRNVPPAVQKVSQASIDQSRQMKYQSFNEYRKRFMLKPYESFEELTGEKEMSAELEALYGDIDAVELYPALLVEKPRPDAIFGETMVEVGAPFSLKGLMGNVICSPAYWKPSTFGGEVGFQIINTASIQSLICNNVKGCPFTSFSVPDPELIKTVTINASSSRSGLDDINPTVLLKERSTEL,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-],5alpha-androstane-3alpha-ol-17-one,seq_5861ed3ca30854e8,31.622488859997645,1.499996048253554,s^(-1),0.2838709624367314,0.1296589377055759,0.2525297669341533 +fold1_WT_idx001457,kcat,CatPred,MPSAESMTPSSALGQLKATGQHVLSKLQQQTSNADIIDIRRVAVEINLKTEITSMFRPKDGPRQLPTLLLYNERGLQLFERITYLEEYYLTNDEIKILTKHATEMASFIPSGAMIIELGSGNLRKVNLLLEALDNAGKAIDYYALDLSREELERTLAQVPSYKHVKCHGLLGTYDDGRDWLKAPENINKQKCILHLGSSIGNFNRSDAATFLKGFTDVLGPNDKMLIGVDACNDPARVYHAYNDKVGITHEFILNGLRNANEIIGETAFIEGDWRVIGEYVYDEEGGRHQAFYAPTRDTMVMGELIRSHDRIQIEQSLKYSKEESERLWSTAGLEQVSEWTYGNEYGLHLLAKSRMSFSLIPSVYARSALPTLDDWEALWATWDVVTRQMLPQEELLEKPIKLRNACIFYLGHIPTFLDIQLTKTTKQAPSEPAHFCKIFERGIDPDVDNPELCHAHSEIPDEWPPVEEILTYQETVRSRLRGLYAHGIANIPRNVGRAIWVGFEHELMHIETLLYMMLQSDKTLIPTHIPRPDFDKLARKAESERVPNQWFKIPAQEITIGLDDPEDGSDINKHYGWDNEKPPRRVQVAAFQAQGRPITNEEYAQYLLEKNIDKLPASWARLDNENISNGTTNSVSGHHSNRTSKQQLPSSFLEKTAVRTVYGLVPLKHALDWPVFASYDELAGCAAYMGGRIPTFEETRSIYAYADALKKKKEAERQLGRTVPAVNAHLTNNGVEITPPSSPSSETPAESSSPSDSNTTLITTEDLFSDLDGANVGFHNWHPMPITSKGNTLVGQGELGGVWEWTSSVLRKWEGFEPMELYPGYTADFFDEKHNIVLGGSWATHPRIAGRKSFVNWYQRNYPYAWVGARVVRDL,C[N+](C)(C)[C@@H](Cc1cnc[nH]1)C(=O)[O-],5alpha-androstane-3alpha-ol-17-one,seq_ccc24770f99d8fc2,1.1650023621506933,0.0663268059354039,s^(-1),0.4323685413684766,0.3322025280763049,0.276738208248908 +fold1_WT_idx001462,kcat,CatPred,MNLEKFVDELPIPEVAEPVKKNPRQTYYEIAMEEVFLKVHRGLPPTKLWTYNGSLPGPTIKANRNEKVKVKWMNKLPLKHFLPVDHTIHAGHHDEPEVKTVVHLHGGVTPASSDGYPEAWFSRDFEATGPFFEREVYEYPNHQQACTLWYHDHAMALTRLNVYAGLAGFYLISDAFEKSLELPKDEYDIPLMIMDRTFQEDGALFYPSRPNNTPEESDLPDPSIVPFFCGETILVNGKVWPYLEVEPRKYRFRILNASNTRTYELHLDNDATILQIGSDGGFLPRPVQHQSFSIAPAERFDVIIDFSAYENKTIVLKNTAGCGQEVNPETDANIMQFKVTRPLKGRAAKTLRPIFKPLPPLRPSRADNERTLTLTGTQDKYGRPILLLDNRFWNDPVTENPRLGSVEVWNIVNPTRGTHPIHLHLVQFRVIDRRPFDTDIYQSTGEIVYTGPNEAPPLHEQGYKDTIQAHAGEVIRIIARFVPYSGRYVWHCHILEHEDYDMMRPMDII,[Cu+2],nad+,seq_bdb1af3a719b7435,6.058844652102662,0.7823898173918095,s^(-1),0.8137937604473432,0.4647388896434007,0.6680404546103826 +fold1_WT_idx001467,kcat,CatPred,MTTAVTAAVSFPSTKTTSLSARSSSVISPDKISYKKVPLYYRNVSATGKMGPIRAQIASDVEAPPPAPAKVEKHSKKMEEGITVNKFKPKTPYVGRCLLNTKITGDDAPGETWHMVFSHEGEIPYREGQSVGVIPDGEDKNGKPHKLRLYSIASSALGDFGDAKSVSLCVKRLIYTNDAGETIKGVCSNFLCDLKPGAEVKLTGPVGKEMLMPKDPNATIIMLGTGTGIAPFRSFLWKMFFEKHDDYKFNGLAWLFLGVPTSSSLLYKEEFEKMKEKAPDNFRLDFAVSREQTNEKGEKMYIQTRMAQYAVELWEMLKKDNTYFYMCGLKGMEKGIDDIMVSLAAAEGIDWIEYKRQLKKAEQWNVEVY,[Cd+2],nadph,seq_2cbfe12dd029749e,18.455907260871072,1.266135399231224,s^(-1),0.6191934703848834,0.120452869063421,0.6073645199562334 +fold1_WT_idx001471,kcat,CatPred,MSTSTFATSCTLLGNVRTTQASQTAVKSPSSLSFFSQVTKVPSLKTSKKLDVSAMAVYKVKLVGPEGEEHEFDAPDDAYILDAAETAGVELPYSCRAGACSTCAGKIESGSVDQSDGSFLDDGQQEEGYVLTCVSYPKSDCVIHTHKEGDLY,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,"5alpha-androstane-3,17-dione",seq_5bf42022c7989a17,4.563856340873566,0.6593319654245681,s^(-1),1.327610268683722,0.5857412329482684,1.191409347595824 +fold1_WT_idx001472,kcat,CatPred,VAVGASKVLCMSVQQASRSKVSVAPLHLESAKEPPLNTYKPKEPFTATIVSVESLVGPKAPGETCHIVIDHGGNVPYWEGQSYGVIPPGENPKKPGAPQNVRLYSIASTRYGDNFDGRTGSLCVRRAVYYDPETGKEDPSKNGVCSNFLCNSKPGDKIQLTGPSGKIMLLPEEDPNATHIMIATGTGVAPFRGYLRRMFMEDVPNYRFGGLAWLFLGVANSDSLLYDEEFTSYLKQYPDNFRYDKALSREQKNRSGGKMYVQDKIEEYSDEIFKLLDGGAHIYFCGLKGMMPGIQDTLKKVAERRGESWDQKLAQLKKNKQWHVEVY,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,"5beta-androstane-3,17-dione",seq_4c00cbc83c5b310a,15.903957052828789,1.2015051942825732,s^(-1),0.5708621050136095,0.2377723945334003,0.5189873132730918 +fold1_WT_idx001474,kcat,CatPred,VAVGASKVLCMSVQQASRSKVSVAPLHLESAKEPPLNTYKPKEPFTATIVSVESLVGPKAPGETCHIVIDHGGNVPYWEGQSYGVIPPGENPKKPGAPQNVRLYSIASTRYGDNFDGRTGSLCVRRAVYYDPETGKEDPSKNGVCSNFLCNSKPGDKIQLTGPSGKIMLLPEEDPNATHIMIATGTGVAPFRGYLRRMFMEDVPNYRFGGLAWLFLGVANSDSLLYDEEFTSYLKQYPDNFRYDKALSREQKNRSGGKMYVQDKIEEYSDEIFKLLDGGAHIYFCGLKGMMPGIQDTLKKVAERRGESWDQKLAQLKKNKQWHVEVY,O=[N+]([O-])c1ccc(-[n+]2nc(-c3ccccc3)nn2-c2ccc(I)cc2)cc1.[Cl-],p-nitrobenzaldehyde,seq_4c00cbc83c5b310a,11.300795086508233,1.0531090000795025,s^(-1),0.9428478401252108,0.4281183782350393,0.8400456558105488 +fold1_WT_idx001477,kcat,CatPred,MTKKIKCALIGPGNIGTDLLAKLQRSPVLEPIWMVGIDPESDGLKRAREMGIKTTADGVDGLIPHMQADGVQIVFDATSAYVHADNSRKVNALGALMIDLTPAAIGPFCVPTVNLKEHVGKGEMNVNMVTCGGQATIPMVAAVSRVQPVAYGEIVATVSSKSAGPGTRKNIDEFTRTTAGAVEKVGGAKKGKAIIILNPAEPPLIMRDTVHCLLESEPDQAKITESIHAMIKEVQKYVPGYKLVNGPVFDGLRVSVYLEVEGLGDYLPKYAGNLDIMTAAAARTAEMFAEEILAGQLTLQPVHA,CC=O,"9,10-phenanthroquinone",seq_a17b6428cb58ff27,9.455927749819034,0.975704145223434,s^(-1),0.334459091115128,0.167093636474012,0.2897284940758299 +fold1_MD_idx001483,kcat,CatPred,MSLSNKLTLDKLDVKGKRVVMRVDFNVPMKNNQITNNQRIKAAVPSIKFCLDNGAKSVVLMSHLGRPDGVPMPDKYSLEPVAVELKSLLGKDVLFLKDCVGPEVEKACANPAAGSVILLENLRFHVEEEGKGKDASGNKVKAEPAKIEAFRASLSKLGDVYVNDAFGTAHRAHSSMVGVNLPQKAGGFLMKKELNYFAKALESPERPFLAILGGAKVADKIQLINNMLDKVNEMIIGGGMAFTFLKVLNNMEIGTSLFDEEGAKIVKDLMSKAEKNGVKITLPVDFVTADKFDENAKTGQATVASGIPAGWMGLDCGPESSKKYAEAVTRAKQIVWQGPVGVFEWEAFARGTKALMDEVVKATSRGCITIIGGGDTATCCAKWNTEDKVSHVSTGGGASLELLEGKVLPGVDALSNI,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,nadp+,seq_e2ce3433c78384a0,5.89144762605607,0.7702220212321242,s^(-1),0.9279844327214558,0.8328411760218395,0.4093051220005944 +fold1_WT_idx001488,kcat,CatPred,MKRVGLIGWRGMVGSVLMQRMLEERDFDLIEPVFFTTSNVGGQGPEVGKDIAPLKDAYSIDELKTLDVILTCQGGDYTSEVFPKLREAGWQGYWIDAASSLRMEDDAVIVLDPVNRKVIDQALDAGTRNYIGGNCTVSLMLMALGGLFDAGLVEWMSAMTYQAASGAGAQNMRELLKQMGAAHASVADDLANPASAILDIDRKVAETLRSEAFPTEHFGAPLGGSLIPWIDKELPNGQSREEWKAQAETNKILARFKNPIPVDGICVRVGAMRCHSQALTIKLNKDVPLTDIEGLISQHNPWVKLVPNHREVSVRELTPAAVTGTLSVPVGRLRKLNMGSQYLGAFTVGDQLLWGAAEPLRRMLRILLER,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,nadp+,seq_c0fe9e260c90f7a4,121.71888639579812,2.085357970350833,s^(-1),0.280147877128166,0.1977671087800505,0.1984212784562121 +fold1_WT_idx001492,kcat,CatPred,MSQQFNVAIFGATGAVGETMLEVLQEREFPVDELFLLASERSEGKTYRFNGKTVRVQNVEEFDWSQVHIALFSAGGELSAKWAPIAAEAGVVVIDNTSHFRYDYDIPLVVPEVNPEAIAEFRNRNIIANPNCSTIQMLVALKPIYDAVGIERINVTTYQSVSGAGKAGIDELAGQTAKLLNGYPAETNTFSQQIAFNCIPQIDQFMDNGYTKEEMKMVWETQKIFNDPSIMVNPTCVRVPVFYGHAEAVHVETRAPIDAEQVMDMLEQTDGIELFRGADFPTQVRDAGGKDHVLVGRVRNDISHHSGINLWVVADNVRKGAATNAVQIAELLVRDYF,O=P([O-])([O-])[O-],nadp+,seq_9b7b03a5c0a91ca9,4.233790205807283,0.6267293339106931,s^(-1),0.5614172518028185,0.2051273959416183,0.5226012648817833 +fold1_WT_idx001499,kcat,CatPred,MTVRVAINGFGRIGRNVVRALYESGRRAEITVVAINELADAAGMAHLLKYDTSHGRFAWEVRQERDQLFVGDDAIRVLHERSLQSLPWRELGVDVVLDCTGVYGSREHGEAHIAAGAKKVLFSHPGSNDLDATVVYGVNQDQLRAEHRIVSNASCTTNCIIPVIKLLDDAYGIESGTVTTIHSAMHDQQVIDAYHPDLRRTRAASQSIIPVDTKLAAGITRFFPQFNDRFEAIAVRVPTINVTAIDLSVTVKKPVKANEVNLLLQKAAQGAFHGIVDYTELPLVSVDFNHDPHSAIVDGTQTRVSGAHLIKTLVWCDNEWGFANRMLDTTLAMATVAFR,O=C[C@H](O)COP(=O)(O)O,nadph,seq_65a0c87b1e045087,0.7821605966027796,-0.1067040665595745,s^(-1),0.8800009824713844,0.8112969303219894,0.3408797735283201 +fold1_WT_idx001500,kcat,CatPred,MTVRVAINGFGRIGRNVVRALYESGRRAEITVVAINELADAAGMAHLLKYDTSHGRFAWEVRQERDQLFVGDDAIRVLHERSLQSLPWRELGVDVVLDCTGVYGSREHGEAHIAAGAKKVLFSHPGSNDLDATVVYGVNQDQLRAEHRIVSNASCTTNCIIPVIKLLDDAYGIESGTVTTIHSAMHDQQVIDAYHPDLRRTRAASQSIIPVDTKLAAGITRFFPQFNDRFEAIAVRVPTINVTAIDLSVTVKKPVKANEVNLLLQKAAQGAFHGIVDYTELPLVSVDFNHDPHSAIVDGTQTRVSGAHLIKTLVWCDNEWGFANRMLDTTLAMATVAFR,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,nadph,seq_65a0c87b1e045087,0.5587091726764291,-0.2528141984983352,s^(-1),1.0223519303283517,0.924924829321488,0.4355657580098818 +fold1_MD_idx001504,kcat,CatPred,MALVVQKYGGTSVGDLERIHKVAQRIAHYREKGHRLAVVVSAMGHTTDELIALAKRVNPRPPFRELDLLTTTGEQVSVALLSMQLWAMGIPAKGFVQHQIGITTDGRYGDARILEVNPARIREALDQGFVAVIAGFMGTTPEGEITTLGRGGSATTAVAIAAALGAKECEIYTDTEGVYTTDPHLIPEARKLSVIGYDQMLEMAALGARVLHPRAVYYAKRYGVVLHVRSSFSYNPGTLVKEVAMEMDKAVTGVALDLDHAQIGLIGIPDQPGIAAKVFQALAERGIAVDMIIQGVPGHDPSRQQMAFTVKKDFAQEALEALEPVLAEIGGEAILRPDIAKVSIVGVGLASTPEVPAKMFQAVASTGANIEMIATSEVRISVIIPAEYAEAALRAVHQAFELDKA,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,nadp+,seq_a61c5fc08e9565dd,244.52767705588357,2.388328022201454,s^(-1),1.6890451910144395,1.1173862811718356,1.2666181571168085 +fold1_WT_idx001515,kcat,CatPred,MASHAALAPSRIPASTRLASKASQQYSFLTQCSFKRLDVADFSGLRSSNSVTFTREASFHDVIAAQLTTKPTGAAPVRGETVAKLKVAINGFGRIGRNFLRCWHGRKDSPLDVVVVNDSGGVKSATHLLKYDSILGTFKADVKIIDNETFSIDGKPIKVVSNRDPLKLPWAELGIDIVIEGTGVFVDGPGAGKHIQAGAKKVIITAPAKGSDIPTYVVGVNEKDYGHDVANIISNASCTTNCLAPFVKVLDEELGIVKGTMTTTHSYTGDQRLLDASHRDLRRARAAALNIVPTSTGAAKAVSLVLPQLKGKLNGIALRVPTPNVSVVDLVVNIEKVGVTAEDVNNAFRKAAAGPLKGVLDVCDIPLVSVDFRCSDFSSTIDSSLTMVMGGDMVKVVAWYDNEWGYSQRVVDLADLVANKWPGLEGSVASGDPLEDFCKDNPADEECKLYE,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,nadp+,seq_c876b6a1aa47cfd0,15.86770878863696,1.2005142215066402,s^(-1),0.6566746917296414,0.4729085966104605,0.4556085051995236 +fold1_WT_idx001516,kcat,CatPred,MQHKLLINGELVSGEGEKQPVYNPATGDVLLEIAEASAEQVDAAVRAADAAFAEWGQTTPKVRAECLLKLADVIEENGQVFAELESRNCGKPLHSAFNDEIPAIVDVFRFFAGAARCLNGLAAGEYLEGHTSMIRRDPLGVVASIAPWNYPLMMAAWKLAPALAAGNCVVLKPSEITPLTALKLAELAKDIFPAGVINILFGRGKTVGDPLTGHPKVRMVSLTGSIATGEHIISHTASSIKRTHMELGGKAPVIVFDDADIEAVVEGVRTFGYYNAGQDCTAACRIYAQKGIYDTLVEKLGAAVATLKSGAPDDESTELGPLSSLAHLERVGKAVEEAKATGHIKVITGGEKRKGNGYYYAPTLLAGALQDDAIVQKEVFGPVVSVTPFDNEEQVVNWANDSQYGLASSVWTKDVGRAHRVSARLQYGCTWVNTHFMLVSEMPHGGQKLSGYGKDMSLYGLEDYTVVRHVMVKH,NCCCC=O,nadp+,seq_bc3cd622be610654,249.78917198132984,2.39757360837486,s^(-1),1.3633948160429328,1.1607089422972907,0.7152623125006988 +fold1_WT_idx001520,kcat,CatPred,MAVVAAAAGWLLRLRAAGAEGHWRRLPGAGLARGFLHPAATVEDAAQRRQVAHFTFQPDPEPREYGQTQKMNLFQSVTSALDNSLAKDPTAVIFGEDVAFGGVFRCTVGLRDKYGKDRVFNTPLCEQGIVGFGIGIAVTGATAIAEIQFADYIFPAFDQIVNEAAKYRYRSGDLFNCGSLTIRSPWGCVGHGALYHSQSPEAFFAHCPGIKVVIPRSPFQAKGLLLSCIEDKNPCIFFEPKILYRAAAEEVPIEPYNIPLSQAEVIQEGSDVTLVAWGTQVHVIREVASMAKEKLGVSCEVIDLRTIIPWDVDTICKSVIKTGRLLISHEAPLTGGFASEISSTVQEECFLNLEAPISRVCGYDTPFPHIFEPFYIPDKWKCYDALRKMINY,CC(C)C(=O)C(=O)O,2-dehydro-d-gluconate,seq_d8a8020dc17dfcce,597.0939454894287,2.776042667474088,s^(-1),0.4376148439891669,0.4047277456693806,0.1664397896088674 +fold1_MD_idx001526,kcat,CatPred,MVDQATLDKLEAGFKKLQEASDCKSLLKKHLTKDVFDSIKNKKTGMGATLLDVIQSGVENLPGHPDSGVGIYAPDAESYRTFGPLFDPIIDDYHGGFKLTDKHPPKEWGDINTLVDLDPGGQFIISTRVRCGRSLQGYPFNPCLTAEQYKEMEEKVSSTLSSMEDELKGTYYPLTGMSKATQQQLIDDHFLFKEGDRFLQTANACRYWPTGRGIFHNDAKTFLVWVNEEDHLRIISMQKGGDLKTVYKRLVTAVDNIESKLPFSHDDRFGFLTFCPTNLGTTMRASVHIQLPKLAKDRKVLEDIASKFNLQVRGTRGEHTESEGGVYDISNKRRLGLTEYQAVREMQDGILEMIKMEKAAA,CN(CC(=O)O)C(=N)NP(=O)(O)O,nad+,seq_d2122273b759ea31,129.62468216648125,2.112687704529112,s^(-1),0.6502131964781184,0.4388213429261953,0.479805199916323 +fold1_MD_idx001533,kcat,CatPred,MTAIAPVITIDGPSGAGKGTLCKAMAEALQWHLLDSGAIYRVLALAALHHHVDVASEDALVPLASHLDVRFVSTNGNLEVILEGEDVSGEIRTQEVANAASQVAAFPRVMEALLRRQRAFRELPGLIADGRDMGTVVFPDAPVKIFLDASSEERAHRRMLQLQEKGFSVNFERLLAEIKERDDRDRNRAVAPLVPAADALVLDSTTLSIEQVIEKALQYARQKLALA,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,udpglucose,seq_0cc3e7f42ddab52f,5.1988866756685095,0.715910350869196,s^(-1),1.205858788402577,1.1688978246561923,0.2962655786313219 +fold1_MD_idx001537,kcat,CatPred,MTAIAPVITIDGPSGAGKGTLCKAMAEALQWHLLDSGAIYRVLALAALHHHVDVASEDALVPLASHLDVRFVSTNGNLEVILEGEDVSGEIRTQEVANAASQVAAFPRVREALLRRQRAFRELPGLIADGRSMGTVVFPDAPVKIFLDASSEERAHRRMLQLQEKGFSVNFERLLAEIKERDDRDRNRAVAPLVPAADALVLDSTTLSIEQVIEKALQYARQKLALA,N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(O)n1,nad+,seq_3a4a70d91c9692cb,5.980444931115928,0.7767334956841172,s^(-1),1.1520474097545046,1.1179710066016184,0.2781259835402433 +fold1_WT_idx001538,kcat,CatPred,MLRAAARFGPRLGRRLLSAAATQAVPAPNQQPEVFCNQIFINNEWHDAVSRKTFPTVNPSTGEVICQVAEGDKEDVDKAVKAARAAFQLGSPWRRMDASHRGRLLNRLADLIERDRTYLAALETLDNGKPYVISYLVDLDMVLKCLRYYAGWADKYHGKTIPIDGDFFSYTRHEPVGVCGQIIPWNFPLLMQAWKLGPALATGNVVVMKVAEQTPLTALYVANLIKEAGFPPGVVNIVPGFGPTAGAAIASHEDVDKVAFTGSTEIGRVIQVAAGSSNLKRVTLELGGKSPNIIMSDADMDWAVEQAHFALFFNQGQCCCAGSRTFVQEDIYDEFVERSVARAKSRVVGNPFDSKTEQGPQVDETQFKKILGYINTGKQEGAKLLCGGGIAADRGYFIQPTVFGDVQDGMTIAKEEIFGPVMQILKFKTIEEVVGRANNSTYGLAAAVFTKDLDKANYLSQALQAGTVWVNCYDVFGAQSPFGGYKMSGSGRELGEYGLQAYTEVKTVTVKVPQKNS,O=CCc1ccccc1,tropinone,seq_5efb339055093f87,18.224288180525303,1.2606505742845415,s^(-1),1.710894669174703,1.498072869775939,0.8264007779834788 +fold1_WT_idx001540,kcat,CatPred,MLRAAARFGPRLGRRLLSAAATQAVPAPNQQPEVFCNQIFINNEWHDAVSRKTFPTVNPSTGEVICQVAEGDKEDVDKAVKAARAAFQLGSPWRRMDASHRGRLLNRLADLIERDRTYLAALETLDNGKPYVISYLVDLDMVLKCLRYYAGWADKYHGKTIPIDGDFFSYTRHEPVGVCGQIIPWNFPLLMQAWKLGPALATGNVVVMKVAEQTPLTALYVANLIKEAGFPPGVVNIVPGFGPTAGAAIASHEDVDKVAFTGSTEIGRVIQVAAGSSNLKRVTLELGGKSPNIIMSDADMDWAVEQAHFALFFNQGQCCCAGSRTFVQEDIYDEFVERSVARAKSRVVGNPFDSKTEQGPQVDETQFKKILGYINTGKQEGAKLLCGGGIAADRGYFIQPTVFGDVQDGMTIAKEEIFGPVMQILKFKTIEEVVGRANNSTYGLAAAVFTKDLDKANYLSQALQAGTVWVNCYDVFGAQSPFGGYKMSGSGRELGEYGLQAYTEVKTVTVKVPQKNS,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,nad+,seq_5efb339055093f87,0.8001560309462568,-0.0968253170435758,s^(-1),1.6621531836944283,1.6308620022935876,0.3210020802743727 +fold1_WT_idx001545,kcat,CatPred,MSSSGTPDLPVLLTDLKIQYTKIFINNEWHDSVSGKKFPVFNPATEEELCQVEEGDKEDVDKAVKAARQAFQIGSPWRTMDASERGRLLYKLADLIERDRLLLATMESMNGGKLYSNAYLNDLAGCIKTLRYCAGWADKIQGRTIPIDGNFFTYTRHEPIGVCGQIIPWNFPLVMLIWKIGPALSCGNTVVVKPAEQTPLTALHVASLIKEAGFPPGVVNIVPGYGPTAGAAISSHMDIDKVAFTGSTEVGKLIKEAAGKSNLKRVTLELGGKSPCIVLADADLDNAVEFAHHGVFYHQGQCCIAASRIFVEESIYDEFVRRSVERAKKYILGNPLTPGVTQGPQIDKEQYDKILDLIESGKKEGAKLECGGGPWGNKGYFVQPTVFSNVTDEMRIAKEEIFGPVQQIMKFKSLDDVIKRANNTFYGLSAGVFTKDIDKAITISSALQAGTVWVNCYGVVSAQCPFGGFKMSGNGRELGEYGFHEYTEVKTVTVKISQKNS,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,nadh,seq_e7d06c2ec444ae0f,0.4253021744439466,-0.3713023968613514,s^(-1),1.623188263034285,1.5933663998452487,0.3097154389055396 +fold1_WT_idx001549,kcat,CatPred,MSSPAQPAVPAPLANLKIQHTKIFINNEWHDSVSGKKFPVLNPATEEVICHVEEGDKADVDKAVKAARQAFQIGSPWRTMDASERGRLLNKLADLMERDRLLLATIEAINGGKVFANAYLSDLGGSIKALKYCAGWADKIHGQTIPSDGDIFTFTRREPIGVCGQIIPWNFPLLMFIWKIGPALSCGNTVVVKPAEQTPLTALHMASLIKEAGFPPGVVNIVPGYGPTAGAAISSHMDVDKVAFTGSTQVGKLIKEAAGKSNLKRVTLELGGKSPCIVFADADLDIAVEFAHHGVFYHQGQCCVAASRIFVEESVYDEFVRKSVERAKKYVLGNPLTQGINQGPQIDKEQHDKILDLIESGKKEGAKLECGGGRWGNKGFFVQPTVFSNVTDEMRIAKEEIFGPVQQIMKFKSIDDVIKRANNTTYGLAAGVFTKDLDRAITVSSALQAGVVWVNCYMILSAQCPFGGFKMSGNGRELGEHGLYEYTELKTVAMKISQKNS,CCC=O,"5alpha-androstane-3alpha,17beta-diol",seq_e12114bda7d536a2,10.543647917667496,1.0229908951665545,s^(-1),0.75340046313298,0.6889880271115066,0.3048077366898395 +fold1_WT_idx001556,kcat,CatPred,MSVITEQNTYLNFINGEWVKSQSGDMVKVENPADVNDIVGYVQNSTAEDVERAVTAANEAKTAWRKLTGAERGQYLYKTADIMEQRLEEIAACATREMGKTLPEAKGETARGIAILRYYAGEGMRKTGDVIPSTDKDALMFTTRVPLGVVGVISPWNFPVAIPIWKMAPALVYGNTVVIKPATETAVTCAKIIACFEEAGLPAGVINLVTGPGSVVGQGLAEHDGVNAVTFTGSNQVGKIIGQAALARGAKYQLEMGGKNPVIVADDADLEAAAEAVITGAFRSTGQKCTATSRVIVQSGIYERFKEKLLQRTKDITIGDSLKEDVWMGPIASKNQLDNCLSYIEKGKQEGASLLIGGEKLENGKYQNGYYVQPAIFDNVTSEMTIAQEEIFGPVIALIKVDSIEEALNIANDVKFGLSASIFTENIGRMLSFIDEIDAGLVRINAESAGVELQAPFGGMKQSSSHSREQGEAAKDFFTAIKTVFVKP,CCCCCC=O,nadp+,seq_5703aa9c6e784051,1.826691618510781,0.2616652360863498,s^(-1),0.3074714181676848,0.106172324734492,0.2885586776558987 +fold1_MD_idx001567,kcat,CatPred,MPFPVTTQGSQQTQPPQKHYGITSPISLAAPKETDCLLTQKLVETLKPFGVFEEEEELQRRILILGKLNNLVKEWIREISESKNLPQSVIENVGGKIFTFGSYRLGVHTKGADIDALCVAPRHVDRSDFFTSFYDKLKLQEEVKDLRAVEEAFVPVIKLCFDGIEIDILFARLALQTIPEDLDLRDDSLLKNLDIRCIRSLNGCRVTDEILHLVPNIDNFRLTLRAIKLAAKRHNIYSNILGFLGGVSWAMLVARTCQLYPNAIASTLVHKFFLVFSKWEWPNPVLLKQPEECNLNLPVWDPRVNPSDRYHLMPIITPAYPQQNSTYNVSVSTRMVMVEEFKQGLAITDEILLSKAEWSKLFEAPNFFQKYKHYIVLLASAPTEKQRLEWVGLVESKIRILVGSLEKNEFITLAHVNPQSFPAPKENPDKEEFRTMWVIGLVFKKTENSENLSVDLTYDIQSFTDTVYRQAINSKMFEVDMKIAAMHVKRKQLHQLLPSHVLQKKKKHSTEGVKLTPLNDSSLDLSMDSDNSMSVPSPTSAMKTSPLNSSGSSQGRNSPAPAVTAASVTNIQATEVSLPQINSSESSGGTSSESIPQTATQPAISSPPKPTVSRVVSSTRLVNPPPRPSGNAAAKIPNPIVGVKRTSSPHKEESPKKTKTEEDETSEDANCLALSGHDKTETKEQLDTETSTTQSETIQTATSLLASQKTSSTDLSDIPALPANPIPVIKNSIKLRLNR,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,sn-glycerol 1-phosphate,seq_42a7ba921fef070c,2.199081988005485,0.3422414213910735,s^(-1),0.6534912041871748,0.3091721797521968,0.575728509991714 +fold1_MD_idx001570,kcat,CatPred,MPFPVTTQGSQQTQPPQKHYGITSPISLAAPKETDCLLTQKLVETLKPFGVFEEEEELQRRILILGKLNNLVKEWIREISESKNLPQSVIENVGGKIFTFGSYRLGVHTKGADIDALCVAPRHVDRSDFFTSFYDKLKLQEEVKDLRAVEEAFVPAIKLCFDGIEIDILFARLALQTIPEDLDLRDDSLLKNLDIRCIRSLNGCRVTDEILHLVPNIDNFRLTLRAIKLWAKRHNIYSNILGFLGGVSWAMLVARTCQLYPNAIASTLVHKFFLVFSKWEWPNPVLLKQPEECNLNLPVWDPRVNPSDRYHLMPIITPAYPQQNSTYNVSVSTRMVMVEEFKQGLAITDEILLSKAEWSKLFEAPNFFQKYKHYIVLLASAPTEKQRLEWVGLVESKIRILVGSLEKNEFITLAHVNPQSFPAPKENPDKEEFRTMWVIGLVFKKTENSENLSVDLTYDIQSFTDTVYRQAINSKMFEVDMKIAAMHVKRKQLHQLLPSHVLQKKKKHSTEGVKLTPLNDSSLDLSMDSDNSMSVPSPTSAMKTSPLNSSGSSQGRNSPAPAVTAASVTNIQATEVSLPQINSSESSGGTSSESIPQTATQPAISSPPKPTVSRVVSSTRLVNPPPRPSGNAAAKIPNPIVGVKRTSSPHKEESPKKTKTEEDETSEDANCLALSGHDKTETKEQLDTETSTTQSETIQTATSLLASQKTSSTDLSDIPALPANPIPVIKNSIKLRLNR,[Mg+2],sn-glycerol 1-phosphate,seq_2ec84d29ec105b56,2.973553050994369,0.4732756911280783,s^(-1),1.5635892507640143,0.1497677669037076,1.556400000353845 +fold1_WT_idx001574,kcat,CatPred,MPVDVASPAGKTVCVTGAGGYIASWIVKILLERGYTVKGTVRNPDDPKNTHLRELEGGKERLILCKADLQDYEALKAAIDGCDGVFHTASPVTDDPEQMVEPAVNGAKFVINAAAEAKVKRVVITSSIGAVYMDPNRDPEAVVDESCWSDLDFCKNTKNWYCYGKMVAEQAAWETAKEKGVDLVVLNPVLVLGPPLQPTINASLYHVLKYLTGSAKTYANLTQAYVDVRDVALAHVLVYEAPSASGRYLLAESARHRGEVVEILAKLFPEYPLPTKCKDEKNPRAKPYKFTNQKIKDLGLEFTSTKQSLYDTVKSLQEKGHLAPPPPPPSASQESVENGIKIGS,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)/C=C/c1ccc(O)c(O)c1,1-deoxy-d-xylulose 5-phosphate,seq_7a348f4aa5187276,0.4022986494625179,-0.3954514253754465,s^(-1),1.3861952907525152,1.2709003420994154,0.5534886670529386 +fold1_WT_idx001578,kcat,CatPred,MATTNGAVENGQPDGKPPALPRPIRNLEVKFTKIFINNDWHESKSGRKFATYNPSTLEKICEVEEGDKPDVDKAVEAAQAAFQRGSPWRRLDALSRGQLLHQLADLVERDRAILATLETMDTGKPFLHAFFVDLEGCIKTFRYFAGWADKIQGRTIPTDDNVVCFTRHEPIGVCGAITPWNFPLLMLAWKLAPALCCGNTVVLKPAEQTPLTALYLASLIKEVGFPPGVVNIVPGFGPTVGAAISSHPQINKIAFTGSTEVGKLVREAASRSNLKRVTLELGGKNPCIVCADADLDLAVECAHQGVFFNQGQCCTAASRVFVEEQVYGEFVRRSVEFAKKRPVGDPFDAKTEQGPQIDQKQFDKILELIESGKKEGAKLECGGSAMEDRGLFIKPTVFSDVTDNMRIAKEEIFGPVQPILKFKNLEEVIKRANSTDYGLTAAVFTKNLDKALKLAAALESGTVWINCYNAFYAQAPFGGFKMSGNGRELGEYALAEYTEVKTVTIKLEEKNP,CCCCCCCC=O,1-deoxy-d-xylulose 5-phosphate,seq_40a0a68d9140bfc2,1.4119648254544783,0.1498238778055163,s^(-1),0.601773067924017,0.355629658631574,0.4854465688211974 +fold1_MD_idx001578,kcat,CatPred,MPFPVTTQGSQQTQPPQKHYGITSPISLAAPKETDCLLTQKLVETLKPFGVFEEEEELQRRILILGKLNNLVKEWIREISESKNLPQSVIENVGGKIFTFGSYRLGVHTKGADIDALCVAPRHVDRSDFFTSFYDKLKLQEEVKDLRAVEEAFVPVIKLCFDGIEIDILFARLALQTIPEDLDLRDDSLLKNLDIRCIRSLNGCRVTDEILHLVPNIDNFRLTLRAIKLWAARHNIYSNILGFLGGVSWAMLVARTCQLYPNAIASTLVHKFFLVFSKWEWPNPVLLKQPEECNLNLPVWDPRVNPSDRYHLMPIITPAYPQQNSTYNVSVSTRMVMVEEFKQGLAITDEILLSKAEWSKLFEAPNFFQKYKHYIVLLASAPTEKQRLEWVGLVESKIRILVGSLEKNEFITLAHVNPQSFPAPKENPDKEEFRTMWVIGLVFKKTENSENLSVDLTYDIQSFTDTVYRQAINSKMFEVDMKIAAMHVKRKQLHQLLPSHVLQKKKKHSTEGVKLTPLNDSSLDLSMDSDNSMSVPSPTSAMKTSPLNSSGSSQGRNSPAPAVTAASVTNIQATEVSLPQINSSESSGGTSSESIPQTATQPAISSPPKPTVSRVVSSTRLVNPPPRPSGNAAAKIPNPIVGVKRTSSPHKEESPKKTKTEEDETSEDANCLALSGHDKTETKEQLDTETSTTQSETIQTATSLLASQKTSSTDLSDIPALPANPIPVIKNSIKLRLNR,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,1-deoxy-d-xylulose 5-phosphate,seq_d93b92f814a1e193,2.403991421072712,0.3809329135023202,s^(-1),0.580657077630986,0.3051817396181777,0.4939906351405658 +fold1_MD_idx001580,kcat,CatPred,MTDTKQLFIEAGQSQLFHNWESLSRKDQEELLSNLEQISSKRSPAKLLEDCQNAIKFSLANSSKDTGVEISPLPPTSYESLIGNSKKENEYWRLGLEAIGKGEVAVILMAGAQGTRLGSSQPKGCYDIGLPSKKSLFQIQAEKLIRLQDMVKDKKVEIPWYIMTSGPTRAATEAYFQEHNYFGLNKEQITFFNQGTLPAFDLTGKHFLMKDPVNLSQSPDGNGGLYRAIKENKLNEDFDRRGIKHVYMYCVDNVLSKIADPVFIGFAIKHGFELATKAVRKRDAHESVGLIATKNEKPCVIEYSEISNELAEAKDKDGLLKLRAGNIVNHYYLVDLLKRDLDQWCENMPYHIAKKKIPAYDSVTGKYTKPTEPNGIKLEQFIFDVFDTVPLNKFGCLEVDRCKEFSPLKNGPGSKNDNPETSRLAYLKLGTSWLEDAGAIVKDGVLVEVSSKLSYAGENLSQFKGKVFDRSGIVLEK,CC(O)=N[C@H]1C(OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1O,nadph,seq_f23a1e864edae78c,44.21891166125573,1.6456080492936291,s^(-1),0.5301498704801494,0.2538365976182977,0.4654308400607824 +fold1_WT_idx001584,kcat,CatPred,MSERVKVAILGSGNIGTDLMYKLLKNPGHMELVAVVGIDPKSEGLARARALGLEASHEGIAYILERPEIKIVFDATSAKAHVRHAKLLREAGKIAIDLTPAARGPYVVPPVNLKEHLDKDNVNLITCGGQATIPLVYAVHRVAPVLYAEMVSTVASRSAGPGTRQNIDEFTFTTARGLEAIGGAKKGKAIIILNPAEPPILMTNTVRCIPEDEGFDREAVVASVRAMEREVQAYVPGYRLKADPVFERLPTPWGERTVVSMLLEVEGAGDYLPKYAGNLDIMTASARRVGEVFAQHLLGKPVEEVVA,CCC=O,nadph,seq_3d6708749a56438d,5.708252495137302,0.756503175167828,s^(-1),0.3869558386176182,0.0557592499267511,0.3829173893777485 +fold1_MD_idx001586,kcat,CatPred,MLNNAMSVVILAAGKGTAMYSDLPKVLHTLAGKAMVQHVIDAANELGAAHVHLVYGHGGDLLKQALKDDNLNWVLQAEQLGTGHAMQQAAPFFADDEDILMLYGDVPLISVETLQRLRDAKPQGGIGLLTVKLDDPTGYGRITRENGKVTGIVEHKDATDEQRQIQEINTGILIANGADMKRWLAKLTNNNAQGEYYITDIIALAYQEGREIVAVHPQRLSEVEGVNNRLQLSRLERVYQSEQAEKLLLAGVMLRDPARFDLRGTLTHGRDVEIDTNVIIEGNVTLGHRVKIGTGCVIKNSVIGDDCEISPYTVVEDANLAAACTIGPFARLRPGAELLEGAHVGNFVEMKKARLGKGSKAGHLTYLGDAEIGDNVNIGAGTITCNYDGANKFKTIIGDDVFVGSDTQLVAPVTVGKGATIAAGTTVTRNVGENALAISRVPQTQKEGWRRPVKKK,CC(O)=N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1O,nadph,seq_b7ca5fe6a78be1fd,0.7512645494072071,-0.1242071041192159,s^(-1),1.0649171129444517,0.9545441059731729,0.4721165186623132 +fold1_MD_idx001587,kcat,CatPred,MLNNAMSVVILAAGKGTRMYSDLPAVLHTLAGKAMVQHVIDAANELGAAHVHLVYGHGGDLLKQALKDDNLNWVLQAEQLGTGHAMQQAAPFFADDEDILMLYGDVPLISVETLQRLRDAKPQGGIGLLTVKLDDPTGYGRITRENGKVTGIVEHKDATDEQRQIQEINTGILIANGADMKRWLAKLTNNNAQGEYYITDIIALAYQEGREIVAVHPQRLSEVEGVNNRLQLSRLERVYQSEQAEKLLLAGVMLRDPARFDLRGTLTHGRDVEIDTNVIIEGNVTLGHRVKIGTGCVIKNSVIGDDCEISPYTVVEDANLAAACTIGPFARLRPGAELLEGAHVGNFVEMKKARLGKGSKAGHLTYLGDAEIGDNVNIGAGTITCNYDGANKFKTIIGDDVFVGSDTQLVAPVTVGKGATIAAGTTVTRNVGENALAISRVPQTQKEGWRRPVKKK,CC(O)=N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1O,nadph,seq_e8f48a8d9f3b47d8,0.71641907519281,-0.1448328592542031,s^(-1),1.0672461700561993,0.949512709419276,0.4872781568579603 +fold1_MD_idx001589,kcat,CatPred,MQFALALDTNSGPHQIRSCEGDGIDRLEKLSIGGRKQEKALRNRCFGGRVAATTQCILTSDACPETLHSQTQSSRKNYADANRVSAIILGGGTGSQLFPLTSTRATPAVPVGGCYRLIDIPMSNCFNSGINKIFVMSQFNSTSLNRHISRTYLEGGINFADGSVQVLAATQMPEEPAGWFQGTADSIRKFIWVLEDYYSHKSIDNIVILSGDQLYRMNYMELVQKHVEDDADITISCAPVDESRASKNGLVKIDHTGRVLQFFEKPKGADLNSMRVETNFLSYAIDDAQKYPYLASMGIYVFKKDALLDLLKSKYTQLHDFGSEILPRAVLDHSVQACIFTGYWEDVGTIKSFFDANLALTEQPSKFDFYDPKTPFFTAPRCLPPTQLDKCKMKYAFISDGCLLRECNIEHSVIGVCSRVSSGCELKDSVMMGADTYETEEEASKLLLAGKVPVGIGRNTKIRNCIIDMNARIGKNVVITNSKGIQEADHPEEGYYIRSGIVVILKNATINDGSVI,O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,pyruvate,seq_bbd58db7cf9185d2,48.2490140257024,1.6834884429114816,s^(-1),0.1995366462933663,0.1679618426762588,0.1077204373310824 +fold1_WT_idx001591,kcat,CatPred,MSQRLAAYENMSLQLIAGEWRVGKAGRDLDVLDPFTQEKLLQIPLANREDLDEAYRSARQAQVAWAACGPSERAQVMLNAVRIFDERRDEIIDWIIRESGSTRIKAQIEWGAARAITQESASLPSRVHGRILASDVPGKESRVYREPLGVIGIISPWNFPLHLTARSLAPALALGNACVIKPASDTPVTGGLLLAHIFEEAGLPKGVLSVVVGSGSEIGDAFVEHEVPGFISFTGSTQVGRNIGRIAAGGEHLKHVALELGGNSPFVVLADADLDQAVNAAVVGKFLHQGQICMAINRIIVEDSVYDEFVNRYAERVKSLPYGDPSKPETVVGPVINAKQLAGLQDKIATAKSEGARVMVEGEAQGNVLPPHVFADVTADMEIAREEIFGPLVGIQRARDEAHALELANSSEYGLSSAVFTSSLERGVKFARGIRAGMTHINDIPVNDEPNAPFGGEKNSGLGRFNGDWAIEEFTTDHWITVQHAPRRYPF,Cc1cc(C=O)ccc1O,pyruvate,seq_9e95ce4b44b47b68,2.906422517164185,0.4633587495127481,s^(-1),0.7873938983947264,0.6591727854867128,0.4306743434463362 +fold1_WT_idx001610,kcat,CatPred,MCRFLISTPFSRRRGERKAEAGRMARSVSYVSAAKLLAMARSNPRVAIIDVRDEERSYQAHIGGSHHFSSRSFAARLPELARATGDKDTVVFHCALSKVRGPSCAKMFSDYLSETKEESGTKNIMVLERGFNGWELSGQPVCRCTDAPCKGTCSPEEPEL,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,l-lactate,seq_5038ce0a4cdecb08,0.3208224953048063,-0.4937351876315521,s^(-1),0.5242371625850896,0.2144057457747032,0.4783876867291411 +fold1_MD_idx001612,kcat,CatPred,MNKNKNIGIILAGGVGSRMGLGYPKQFSKIAGKTALEHTLAIFQEHKEIDEIIIVSERTSYRRIEDIVSKLDFSKVNRIIFGGKERSDSTLSAITALQDEPENTKLIIHDAVRPLLATEIISECIAKLDKYNAVDVAIPAVDTIVHVNNDTQEIIKIPKRAEYYQGQTPQAFKLGTLKKAYDIYTQGGIEGTCDCSIVLKTLPEERVGIVSGSETNIKLTRPVDLFIADKLFQSRSHFSLRNITSIDRLYDMKDQVLVVIGGSYGIGAHIIDIAKKFGIKTYSLSRSNGVDVGDVKSIEKAFAEIYAKEHKIDHIVNTAAVLNHKTLVSMSYEEILTSINVNYTGMINAVITAYPYLKQTHGSFLGFTSSSYTRGRPFYAIYSSAAAAVVNLTQAISEEWLPDNIKINCVNPERTKTPMRTKAFGIEPEGTLLDAKTVAFASLVVLASRETGNIIDVVLKDEEYITNILADLYK,O=P(O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO,nadh,seq_b98c48181cd8a351,2.280019831122291,0.3579386244169125,s^(-1),0.517461483049793,0.4872388387131267,0.1742547000501705 +fold1_MD_idx001615,kcat,CatPred,MATTHLDVCAVVPAAGFGRRMQTECPKQYLSIGNQTILEHSVYALLAHPRVKRVVIAISPGDSRFAQLPLANHPQITVVDGGDERADSVLAGLKAAGDAQWVLVHDAAAPCLHQDDLARLLALSETSRTGGILAAPVRDTMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGAAITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,nadh,seq_b1a5d3081c57ae89,57.45873476185416,1.759356058620864,s^(-1),0.2201679397095033,0.1704260737233094,0.1393874996948599 +fold1_MD_idx001619,kcat,CatPred,MATTHLDVCAVVPAAGFGRKMQTECPKQYLSIGNQTILEHSVHALLAHPRVKRVVIAISPGDSRFAQLPLANHPRITVVDGGEERADSVLAGLKAAGDAQWVLVHDAARPCLHQDDLARLLALSETSRTGGILAAPVRDTMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGATITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,nad+,seq_77ef9a7b06150703,50.370498606844485,1.7021762498676267,s^(-1),0.3000954844053527,0.1519798632405278,0.2587651849261676 +fold1_WT_idx001623,kcat,CatPred,MVAELTALRDQIDEVDKALLNLLAKRLELVAEVGEVKSRFGLPIYVPEREASMLASRRAEAEALGVPPDLIEDVLRRVMRESYSSENDKGFKTLCPSLRPVVIVGGGGQMGRLFEKMLTLSGYQVRILEQHDWDRAADIVADAGMVIVSVPIHVTEQVIGKLPPLPKDCILVDLASVKNGPLQAMLVAHDGPVLGLHPMFGPDSGSLAKQVVVWCDGRKPEAYQWFLEQIQVWGARLHRISAVEHDQNMAFIQALRHFATFAYGLHLAEENVQLEQLLALSSPIYRLELAMVGRLFAQDPQLYADIIMSSERNLALIKRYYKRFGEAIELLEQGDKQAFIDSFRKVEHWFGDYAQRFQSESRVLLRQANDNRQ,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,3-acetylpyridine-adenine dinucleotide,seq_73ec3f9bf07526b1,7.726209505106104,0.8879664803656088,s^(-1),0.4880478176396208,0.173230325668945,0.4562695766445839 +fold1_MD_idx001626,kcat,CatPred,MATTHLDVCAVVPAAGFGRRMQTECPKQYLSIGNQTILEHSVHALLAHPRVKRVVIAISPGDSRFAQLPLANHPQITVVDGGDERADSVLAGLKAAGDAQWVLVHDAARPCLHQDDLARLLALSETSRTGGILAAPVRDVMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGATITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,pyruvate,seq_bcd9b02088f91e6c,58.27293586405303,1.7654668989454532,s^(-1),0.1502331056468124,0.1204792417330932,0.0897481940971805 +fold1_WT_idx001633,kcat,CatPred,MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAHVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@@H]1O,nadh,seq_d446e9e7dd34dcb0,0.0064141286857342,-2.192862331132922,s^(-1),1.6559559081837534,1.6384916245537184,0.2398648913784521 +fold1_MD_idx001635,kcat,CatPred,MATTHLDVCAVVPAAGFGKRMQTECPKQYLSIGNQTILEHSVHALLAHPRVKRVVIAISPGDSRFAQLPLANHPQITVVDGGDERADSVLAGLKAAGDAQWVLVHDAARPCLHQDDLARLLALSETSRTGGILAAPVRDTMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGATITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,nadh,seq_bc18428459cd1425,61.4493400889337,1.7885172233124074,s^(-1),0.1499059635481157,0.117652269684062,0.0928964011438426 +fold1_MD_idx001636,kcat,CatPred,MATTHLDVCAVVPAAGFGKRMQTECPKQYLSIGNQTILEHSVYALLAHPRVKRVVIAISPGDSRFAQLPLANHPQITVVDGGDERADSVLAGLKAAGDAQWVLVHDAARPCLHQDDLARLLALSETSRTGGILAAPVRDTMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGAAITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,nadh,seq_60a1ce84a30cb2cc,63.09165416931733,1.7999719141105155,s^(-1),0.152493361670652,0.1180607890274564,0.0965187828758253 +fold1_MD_idx001637,kcat,CatPred,MKEFYLTVEQIGDSIFERYIDSNGRERTREVEYKPSLFAHCPESQATKYFDIYGKPCTRKLFANMRDASQWIKRMEDIGLEALGMDDFKLAYLSDTYNYEIKYDHTKIRVANFDIEVTSPDGFPEPSQAKHPIDAITHYDSIDDRFYVFDLLNSPYGNVEEWSIEIAAKLQEQGGDEVPSEIIDKIIYMPFDNEKELLMEYLNFWQQKTPVILTGWNVESFDIPYVYNRIKNIFGESTAKRLSPHRKTRVKVIENMYGSREIITLFGISVLDYIDLYKKFSFTNQPSYSLDYISEFELNVGKLKYDGPISKLRESNHQRYISYNIIDVYRVLQIDAKRQFINLSLDMGYYAKIQIQSVFSPIKTWDAIIFNSLKEQNKVIPQGRSHPVQPYPGAFVKEPIPNRYKYVMSFDLTSLYPSIIRQVNISPETIAGTFKVAPLHDYINAVAERPSDVYSCSPNGMMYYKDRDGVVPTEITKVFNQRKEHKGYMLAAQRNGEIIKEALHNPNLSVDEPLDVDYRFDFSDEIKEKIKKLSAKSLNEMLFRAQRTEVAGMTAQINRKLLINSLAGALGNVWFRYYDLRNATAITTFGQMALQWIERKVNEYLNEVCGTEGEAFVLYGDTDSIYVSADKIIDKVGESKFRDTNHWVDFLDKFARERMEPAIDRGFREMCEYMNNKQHLMFMDREAIAGPPLGSKGIGGFWTGKKRYALNVWDMEGTRYAEPKLKIMGLETQKSSTPKAVQKALKECIRRMLQEGEESLQEYFKEFEKEFRQLNYISIASVSSANNIAKYDVGGFPGPKCPFHIRGILTYNRAIKGNIDAPQVVEGEKVYVLPLREGNPFGDKCIAWPSGTEITDLIKDDVLHWMDYTVLLEKTFIKPLEGFTSAAKLDYEKKASLFDMFDF,N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(O)n1,nadh,seq_68bd474172a4100d,0.7684984991949788,-0.1143569762995328,s^(-1),1.0782651861813306,0.3022634937768879,1.0350326526542284 +fold1_MD_idx001646,kcat,CatPred,MKEFYLTVEQIGDSIFERYIDSNGRERTREVEYKPSLFAHCPESQATKYFDIYGKPCTRKLFANMRDASQWIKRMEDIGLEALGMDDFKLAYLSDTYNYEIKYDHTKIRVANFDIEVTSPDGFPEPSQAKHPIDAITHYDSIDDRFYVFDLLNSPYGNVEEWSIEIAAKLQEQGGDEVPSEIIDKIIYMPFDNEKELLMEYLNFWQQKTPVILTGWNVESFAIPYVYNRIKNIFGESTAKRLSPHRKTRVKVIENMYGSREIITLFGISVLDYIDLYKKFSFTNQPSYSLDYISEFELNVGKLKYDGPISKLRESNHQRYISYNIIAVYRVLQIDAKRQFINLSLDMGYYAKIQIQSVFSPIKTWDAIIFNSLKEQNKVIPQGRSHPVQPYPGAFVKEPIPNRYKYVMSFDLTSLYPSIIRQVNISPETIAGTFKVAPLHDYINAVAERPSDVYSCSPNGMMYYKDRDGVVPTEITKVFNQRKEHAGYMLAAQRNGEIIKEALHNPNLSVDEPLDVDYRFDFSDEIKEKIKKLSAKSLNEMLFRAQRTEVAGMTAQINRKLLINSLYGALGNVWFRYYDLRNATAITTFGQMALQWIERKVNEYLNEVCGTEGEAFVLYGDTDSIYVSADKIIDKVGESKFRDTNHWVDFLDKFARERMEPAIDRGFREMCEYMNNKQHLMFMDREAIAGPPLGSKGIGGFWTGKKRYALNVWDMEGTRYAEPKLKIMGLETQKSSTPKAVQKALKECIRRMLQEGEESLQEYFKEFEKEFRQLNYISIASVSSANNIAKYDVGGFPGPKCPFHIRGILTYNRAIKGNIDAPQVVEGEKVYVLPLREGNPFGDKCIAWPSGTEITDLIKDDVLHWMDYTVLLEKTFIKPLEGFTSAAKLDYEKKASLFDMFDF,N=c1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O3)c2[nH]1,3-hydroxypyruvate,seq_c5e65526a4261d2e,0.6427673354599878,-0.1919462015881147,s^(-1),1.0784938577279584,0.3241766929001321,1.0286196930533982 +fold1_WT_idx001650,kcat,CatPred,MAFNSADINSFRDIWVFCEQREGKLINTDFELISEGRKLADERGSKLVGILLGHEVEEIAKELGGYGADKVIVCDHPELKFYTTDAYAKVLCDVVMEEKPEVILIGATNIGRDLGPRCAARLHTGLTADCTHLDIDMNKYVDFLSTSSTLDISSMTFPMEDTNLKMTRPAFGGHLMATIICPRFRPCMSTVRPGVMKKAEFSQEMAQACQVVTRHVNLSDEDLKTKVINIVKETKKIVDLIGAEIIVSVGRGISKDVQGGIALAEKLADAFGNGVVGGSRAVIDSGWLPADHQVGQTGKTVHPKVYVALGISGAIQHKAGMQDSELIIAVNKDETAPIFDCADYGITGDLFKIVPMMIDAIKEGKNA,C=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,pyruvate,seq_12292eb0b198525e,7.105853117530717,0.851616226105014,s^(-1),0.9036343103159008,0.414014206001699,0.8032105601950688 +fold1_MD_idx001650,kcat,CatPred,MKEFYLTVEQIGDSIFERYIDSNGRERTREVEYKPSLFAHCPESQATKYFDIYGKPCTRKLFANMRDASQWIKRMEDIGLEALGMDDFKLAYLSDTYNYEIKYDHTKIRVANFDIEVTSPDGFPEPSQAKHPIDAITHYDSIDDRFYVFDLLNSPYGNVEEWSIEIAAKLQEQGGDEVPSEIIDKIIYMPFDNEKELLMEYLNFWQQKTPVILTGWNVESFAIPYVYNRIKNIFGESTAKRLSPHRKTRVKVIENMYGSREIITLFGISVLDYIDLYKKFSFTNQPSYSLDYISEFELNVGKLKYDGPISKLRESNHQRYISYNIIAVYRVLQIDAKRQFINLSLDMGYYAKIQIQSVFSPIKTWDAIIFNSLKEQNKVIPQGRSHPVQPYPGAFVKEPIPNRYKYVMSFDLTSLYPSIIRQVNISPETIAGTFKVAPLHDYINAVAERPSDVYSCSPNGMMYYKDRDGVVPTEITKVFNQRAEHKGYMLAAQRNGEIIKEALHNPNLSVDEPLDVDYRFDFSDEIKEKIKKLSAKSLNEMLFRAQRTEVAGMTAQINRKLLINSLYGALGNVWFRYYDLRNATAITTFGQMALQWIERKVNEYLNEVCGTEGEAFVLYGDTDSIYVSADKIIDKVGESKFRDTNHWVDFLDKFARERMEPAIDRGFREMCEYMNNKQHLMFMDREAIAGPPLGSKGIGGFWTGKKRYALNVWDMEGTRYAEPKLKIMGLETQKSSTPKAVQKALKECIRRMLQEGEESLQEYFKEFEKEFRQLNYISIASVSSANNIAKYDVGGFPGPKCPFHIRGILTYNRAIKGNIDAPQVVEGEKVYVLPLREGNPFGDKCIAWPSGTEITDLIKDDVLHWMDYTVLLEKTFIKPLEGFTSAAKLDYEKKASLFDMFDF,O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1,pyruvate,seq_2167fc981f9792c0,1.0529333529697698,0.0224008827206374,s^(-1),0.997238125565064,0.3334293489330617,0.9398450661415404 +fold1_WT_idx001652,kcat,CatPred,MRIYVCVKQVPDTSGKVAVNPDGTLNRASMAAIINPDDMSAIEQALKLKDETGCQVTALTMGPPPAEGMLREIIAMGADDGVLISAREFGGSDTFATSQIISAAIHKLGLSNEDMIFCGRQAIDGDTAQVGPQIAEKLSIPQVTYGAGIKKSGDLVLVKRMLEDGYMMIEVETPCLITCIQDKAVKPRYMTLNGIMECYSKPLLVLDYEALKDEPLIELDTIGLKGSPTNIFKSFTPPQKGVGVMLQGTDKEKVEDLVDKLMQKHVI,CCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,2-oxoadipate,seq_4bedff9bfad5fc4b,9.156214039830536,0.9617159363868224,s^(-1),0.7181496046342579,0.345480497501872,0.6295888185809846 +fold1_MD_idx001655,kcat,CatPred,MSLVVDTNKRKQKGKSFYTEEQKKVMIENTVIKCILKSLKNNLGSLELLISIDSEHQFLEDYQLFLKLKERRSGTESEFPLQNTGSLEYKTEINAHVLPMPVEMGQTYDFYVEFRKKYEDAEQEPLLKRLSAEVNSIERAFHVDQTTELLILPYTTDKGNFSIKVKREAKIIRFDQIEISSEEISITGYAGYLSSENQYRIKNLNLILKKGGETPIEEKFPIKLERKTHGLENMRADGFVPELYDFEVKVPLKEIPFSNEKRYVYRLFMEYICNDDEGTDIQFNSTALVLGDRKNKLKGLVSIIKTNNAPVRYEVFKKKKKQTLGIRVNDYSLKTRMKYFIKGKKKRLVSKIKKITKMRNKLITKTYKSLFMMASRMPVKRKTVIFESFNGKQYSCNPRAIYEYMRENHPEYKMYWSVNKQYSAPFDEKGIPYINRLSLKWLFAMARAEYWVVNSRLPLWIPKPSHTTYLQTWHGTPLKRLAMDMEEVHMPGTNTKKYKRNFIKEASNWDYLISPNGYSTEIFTRAFQFNKTMIESGYPRNDFLHNDNNEETISLIKSRLNIPRDKKVILYAPTWRDDQFYAKGRYKFDLDLDLHQLRQELGNEYIVILRMHYLVAENFDLGPFEGFAYDFSAYEDIRALYMVSDLLITDYSSVFFDFANLKRPMLFFVPDIETYRDKLRGFYFDFEKEAPGPLVKTTEETIEAIKQISSPDYKLPVSFGPFYDKFCYLESGRSSEKVVNTVFKAE,O=P(O)(O)OCC(O)COP(=O)(O)OCC(O)CO,co2+,seq_0f4f4e22069d80f0,855.2938079197356,2.9321153278738263,s^(-1),0.6452154639778876,0.4941300081432233,0.4148958062075091 +fold1_MD_idx001659,kcat,CatPred,MVFPAKRFCLVPSMEGVRWAFSCGTWLPSRAEWLLAVRSIQPEEKERIGQFVFARDAKAAMAGRLMIRKLVAEKLNIPWNHIRLQRTAKGKPVLAKDSSNPYPNFNFNISHEGDYAVLAAEPELQVGIDIMKTSFPGRGSIPEFFHIMKRKFTNKEWETIRSFKDEWTQLDMFYRNWALKQSFIKAIGVGLGFELQRLEFDLSPLNLDIGQVYKETRLFLDGEEEKEWAFEESKIDEHHFVAVALRKPDGSRHQDVPSQDDSKPTQRQFTILNFNDLMSSAVPMTPEDPSFWDCFCFTEEIPIRNGTKS,[Mg+2],pyruvate,seq_9762f804800b12a7,1.6891228418093551,0.2276612348759084,s^(-1),1.4250036762982077,0.2021387136345629,1.4105939947105868 +fold1_WT_idx001661,kcat,CatPred,MNHSLKPWNTFGIDHNAQHIVCAEDEQQLLNAWQYATAEGQPVLILGEGSNVLFLEDYRGTVIINRIKGIEIHDEPDAWYLHVGAGENWHRLVKYTLQEGMPGLENLALIPGCVGSSPIQNIGAYGVELQRVCAYVDSVELATGKQVRLTAKECRFGYRDSIFKHEYQDRFAIVAVGLRLPKEWQPVLTYGDLTRLDPTTVTPQQVFNAVCHMRTTKLPDPKVNGNAGSFFKNPVVSAETAKALLSQFPTAPNYPQADGSVKLAAGWLIDQCQLKGMQIGGAAVHRQQALVLINEDNAKSEDVVQLAHHVRQKVGEKFNVWLEPEVRFIGASGEVSAVETIS,[Na+],pyruvate,seq_22b573638e1e37d5,0.4956263293152663,-0.3048456305191317,s^(-1),0.9057505165849846,0.076902499617832,0.90247991880512 +fold1_WT_idx001662,kcat,CatPred,MNHSLKPWNTFGIDHNAQHIVCAEDEQQLLNAWQYATAEGQPVLILGEGSNVLFLEDYRGTVIINRIKGIEIHDEPDAWYLHVGAGENWHRLVKYTLQEGMPGLENLALIPGCVGSSPIQNIGAYGVELQRVCAYVDSVELATGKQVRLTAKECRFGYRDSIFKHEYQDRFAIVAVGLRLPKEWQPVLTYGDLTRLDPTTVTPQQVFNAVCHMRTTKLPDPKVNGNAGSFFKNPVVSAETAKALLSQFPTAPNYPQADGSVKLAAGWLIDQCQLKGMQIGGAAVHRQQALVLINEDNAKSEDVVQLAHHVRQKVGEKFNVWLEPEVRFIGASGEVSAVETIS,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,pyruvate,seq_22b573638e1e37d5,20.95400159627875,1.321266972659404,s^(-1),0.4454056856868434,0.1195052377326358,0.4290742627991492 +fold1_MD_idx001670,kcat,CatPred,MNSELDYYEKFEEVHGILMYKDFVKYWDNVEAFQARPDDLVIATYPKSGTTWVSEIVYMIYKEGDVEKCKEDVIFNRIPFLECRKENLMNGVKQLDEMNSPRIVKTHLPPELLPASFWEKDCKIIYLCRNAKDVAVAFYYFFLMVAGHPNPGSFPEFVEKFMQGQVPYGSWYKHVKSWWEKGKSPRVLFLFYEDLKEDIRKEVIKLIHFLERKPSEELVDRIIHHTSFQEMKNNPSTNYTTLPDEIMNQKLSPFMRKGITGDWKNHFTVALNEKFDKHYEQQMKESTLKFRTEI,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O,nadh,seq_f115c72a2e0b0447,0.6160552007831026,-0.2103803717293822,s^(-1),1.372570429821934,1.2945464051744902,0.4561789009493679 +fold1_WT_idx001670,kcat,CatPred,MQTFQADLAIVGAGGAGLRAAIAAAQANPNAKIALISKVYPMRSHTVAAEGGSAAVAQDHDSFEYHFHDTVAGGDWLCEQDVVDYFVHHCPTEMTQLELWGCPWSRRPDGSVNVRRFGGMKIERTWFAADKTGFHMLHTLFQTSLQFPQIQRFDEHFVLDILVDDGHVRGLVAMNMMEGTLVQIRANAVVMATGGAGRVYRYNTNGGIVTGDGMGMALSHGVPLRDMEFVQYHPTGLPGSGILMTEGCRGEGGILVNKNGYRYLQDYGMGPETPLGEPKNKYMELGPRDKVSQAFWHEWRKGNTISTPRGDVVYLDLRHLGEKKLHERLPFICELAKAYVGVDPVKEPIPVRPTAHYTMGGIETDQNCETRIKGLFAVGECSSVGLHGANRLGSNSLAELVVFGRLAGEQATERAATAGNGNEAAIEAQAAGVEQRLKDLVNQDGGENWAKIRDEMGLAMEEGCGIYRTPELMQKTIDKLAELQERFKRVRITDTSSVFNTDLLYTIELGHGLNVAECMAHSAMARKESRGAHQRLDEGCTERDDVNFLKHTLAFRDADGTTRLEYSDVKITTLPPAKRVYGGEADAADKAEAANKKEKANG,O=C([O-])CCC(=O)[O-],nadh,seq_ed22cae9943253ff,67.85434989329703,1.8315776939132464,s^(-1),0.650523655105833,0.3852467010964001,0.5241812712665284 +fold1_WT_idx001674,kcat,CatPred,MLNAARGLAIRLSTRRALSYSGPCCAAKTSNIAEYKVVDHAFDAVVVGAGGAGLRAAMGLSEGGLKTAVITKLFPTRSHTVAAQGGVNAALGNMNPDDWRWHFYDTVKGSDWLGDQDAIHYMTREAVRAVIELENYGMPFSRTADGKIYQRAFGGQSNDFGRGGQAHRTCCVADRTGHSMLHTLYGSSLQYNCQYFIEFFALDLIMDKGACVGVVAMDLEDGTIHRFRSKNTVLATGGYGRAFFSCTSAHTCTGDGTALATRAGIGNSDMEFVQFHPTGIYGAGCLITEGSRGEGGFLVNSKGERFMERYAPNAKDLASRDVVSRAMTVEIMEGRGVGPEKDHIYLQLHHLPVEQLLTRLPGISETAKIFAGVDVAKEPIPVIPTVHYNMGGVPTNYMGQVLKYTRAKGDQLVPGLYAAGEAAAHSVHGANRLGANSLLDLVIFGRACALSILKNTKPGETPPDLPANAGEASIANLDKMRHANGDIPTAELRLQMQKTMQKHAAVFRRGDILAEGVEKMKGLYKDLKHLKTTDRGLVWNSDLIETLELQNLMLNAMQTIVAAENRKESRGAHARDDFPNRIDEYDYSKPLEGQVKKPIDQHWRKHSIIYQEPETGKVTLDYRPVIDKTLDKSETDWVPPKVRSY,O=C([O-])/C=C/C(=O)[O-],3-hydroxypyruvate,seq_11221e8ba277b33a,26.870504121952116,1.4292758143798836,s^(-1),0.5213853395763848,0.3045217342151921,0.4232129318862481 +fold1_WT_idx001684,kcat,CatPred,MAATLLARACGLVRGAPWPWGWRRLHTVYQSVELPETHQMLRQTCRDFAEKELFPIAAQVDKEHRFPAAQVKKMGELGLMAMNVPEELSGAGLDYLAYSIAMEEISRGCASTGVIMSVNNSLYLGPILKFGTKEQKQQWVAPFTSGDKIGCFALSEPGNGSDAGAAATTARADGDSWVLSGTKAWITNAWEASAVVVFASTDRSLHNKGISAFLVPMPTPGLTLGKKEDKLGIRASSTANLIFEDRRIPKDSLLGEPGLGFKIAMQTLDTGRIGIASQALGIAQAALDCAVTYAENRSAFGAPLTKLQAIQFKLADMALALESARLLTWRAAMLKDNKKPFTKEAAMAKLAASEAATAITHQAMQILGGMGYVKEMPAERHYRDARITEIYEGTSEIQRLVVAGHLLKSYRS,CCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,3-hydroxypyruvate,seq_c2a04e33be203c6e,0.1262214565084606,-0.8988668126738588,s^(-1),0.9446495119824276,0.7206072883362474,0.6108091653579857 +fold1_MD_idx001686,kcat,CatPred,MTERIRNVALRSKVCPAETASELIKHGDVVGTSGFTGAGYPKEVPKALAQRMEAAHDRGEKYQISLITGASTGPQLDGELAKANGVYFRSPFNTDATMRNRINAGETEYFDNHLGQVAGRAVQGNYGKFNIALVEATAITEDGGIVPTSSVGNSQTFLNLAEKVIIEVNEWQNPMLEGIHDIWDGNVSGVPTRDIVPIVRADQRVGGPVLRVNPDKIAAIVRTNDRDRNAPFAAPDETAKAIAGYLLDFFGHEVKQNRLPPSLLPLQSGVGNVANAVLEGLKEGPFENLVGYSEVIQDGMLAMLDSGRMRIASASSFSLSPEAAEEINNRMDFFRSKIILRQQDVSASPGIIRRLGCIAMNGMIEADIYGNVNSTRVMGSKMMNGIGGSGDFARSSYLSIFLSPSTAKGGKISAIVPMAAHVDHIMQDAQIFVTEQGLADLRGLSPVQRAREIISKCAHPDYRPMLQDYFDRALKNSFGKHTPHLLTEALSWHQRFIDTGTMLPS,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CCC(=O)O,nad+,seq_b1cfb0fda4970b33,125.18155154316015,2.097540330045661,s^(-1),0.4275361669873342,0.4157502733969621,0.0996939529388465 +fold1_WT_idx001687,kcat,CatPred,MAAALLARASGPARRALCPRAWRQLHTIYQSVELPETHQMLLQTCRDFAEKELFPIAAQVDKEHLFPAAQVKKMGGLGLLAMDVPEELGGAGLDYLAYAIAMEEISRGCASTGVIMSVNNSLYLGPILKFGSKEQKQAWVTPFTSGDKIGCFALSEPGNGSDAGAASTTARAEGDSWVLNGTKAWITNAWEASAAVVFASTDRALQNKGISAFLVPMPTPGLTLGKKEDKLGIRGSSTANLIFEDCRIPKDSILGEPGMGFKIAMQTLDMGRIGIASQALGIAQTALDCAVNYAENRMAFGAPLTKLQVIQFKLADMALALESARLLTWRAAMLKDNKKPFIKEAAMAKLAASEAATAISHQAIQILGGMGYVTEMPAERHYRDARITEIYEGTSEIQRLVIAGHLLRSYRS,CCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,3-hydroxypyruvate,seq_d9cf0e9648297aa8,1.4463718874835154,0.1602799720158065,s^(-1),0.534643115708398,0.413345417483766,0.3391000250951843 +fold1_MD_idx001694,kcat,CatPred,MRPPQCLLHTPSLASPLLLLLLWLLGGGVGAEGREDAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPGGTGGNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDALSDTPEALINAGDFHGLQVLVGVVKDEGSYFLVYGAPGFSKDNESLISRAEFLAGVRVGVPQVSDLAAEAVVLHYTDWLHPEDPARLREALSDVVGDHNVVCPVAQLAGRLAAQGARVYAYVFEHRASTLSWPLWMGVPHGYEIEFIFGIPLDPSRNYTAEEKIFAQRLMRYWANFARTGDPNEPRDPKAPQWPPYTAGAQQYVSLDLRPLEVRRGLRAQACAFWNRFLPKLLSATDTLDEAERQWKAEFHRWSSYMVHWKNQFDHYSKQDRCSDL,C=CC[N+](C)(C)c1ccc(CCC(=O)CCc2ccc([N+](C)(C)CC=C)cc2)cc1,d-lactate,seq_5066e8aa1ee52369,118038.30647201672,5.072022969930479,s^(-1),1.0018547328572518,0.8420165246255606,0.5428821953296756 +fold1_MD_idx001700,kcat,CatPred,MEMLEEHRCFEGWQQRWRHDSSTLNCPMTFSIFLPPPRDHTPPPVLYWLSGLTANDENFTTKAGAQRVAAELGIVLVMPDTSPRGEKVANDDGYDLGQGAGFYLNATQPPWATHYRMYDYLRDELPALVQSQFNVSDRCAISGHSMGGHGALIMALKNPGKYTSVSAFAPIVNPCSVPWGIKAFSSYLGEDKNAWLEWDSCALMYASNAQDAIPTLIDQGDNDQFLADQLQPAVLAEAARQKAWPMTLRIQPGYDHSYYFIASFIEDHLRFHAQYLLK,O=C(O)Cc1cccc2ccccc12,nadh,seq_c656b312967243f1,4.490147446476902,0.6522606025044136,s^(-1),0.5153684346453714,0.2039179232060834,0.4733097337094795 +fold1_WT_idx001711,kcat,CatPred,MAARLLLRSLRVLSARSATLPPPSARCSHSGAEARLETPSAKKLTDIGIRRIFSSEHDIFRESVRKFFQEEVIPYHEEWEKAGEVSRELWEKAGKQGLLGINIAEKHGGIGGDLLSTAVTWEEQAYSNCTGPGFSLHSDIVMPYIANYGTKEQIEQFIPQMTAGKCIGAIAMTEPGAGSDLQGVRTNAKRSGSDWILNGSKVFITNGWLSDLVIVVAVTNREARSPAHGISLFLVENGMKGFIKGKKLHKMGMKAQDTAELFFEDVRLPASALLGEENKGFYYLMQELPQERLLIADLAISACEFMFEETRNYVRQRKAFGKTVAHIQTVQHKLAELKTNICVTRAFVDSCLQLHETKRLDSASASMAKYWASELQNTVAYQCVQLHGGWGYMWEYPIAKAYVDARVQPIYGGTNEIMKELIARQIVSDS,CCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,d-lactate,seq_65e8b421b2e5b01d,2.4648904586079587,0.3917976237028306,s^(-1),0.2092980582940721,0.1718631043228233,0.1194518755741874 +fold1_WT_idx001712,kcat,CatPred,MAARLLLRSLRVLSARSATLPPPSARCSHSGAEARLETPSAKKLTDIGIRRIFSSEHDIFRESVRKFFQEEVIPYHEEWEKAGEVSRELWEKAGKQGLLGINIAEKHGGIGGDLLSTAVTWEEQAYSNCTGPGFSLHSDIVMPYIANYGTKEQIEQFIPQMTAGKCIGAIAMTEPGAGSDLQGVRTNAKRSGSDWILNGSKVFITNGWLSDLVIVVAVTNREARSPAHGISLFLVENGMKGFIKGKKLHKMGMKAQDTAELFFEDVRLPASALLGEENKGFYYLMQELPQERLLIADLAISACEFMFEETRNYVRQRKAFGKTVAHIQTVQHKLAELKTNICVTRAFVDSCLQLHETKRLDSASASMAKYWASELQNTVAYQCVQLHGGWGYMWEYPIAKAYVDARVQPIYGGTNEIMKELIARQIVSDS,Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C,quinate,seq_65e8b421b2e5b01d,2.3940251313662,0.3791287051164971,s^(-1),0.2326878910430525,0.1840481263790279,0.14237254585921 +fold1_MD_idx001714,kcat,CatPred,MLRSCAARLRTLGALCLPPVGRRLPGSEPRPELRSFSSEVILKDCSVPNPSWNKDLRLLFDQFMKKCEDGSWKRLPSYKRTPTEWIQDFKTHFLDPKLMKEEQMSQAQLFTRSFDDGLGFEYVMFYNDIEKRMVCLFQGGPYLEGPPGFIHGGAIATMIDATVGMCAMMAGGIVMTANLNINYKRPIPLCSVVMINSQLDKVEGRKFFVSCNVQSVDEKTLYSEATSLFIKLNPAKSLT,CCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,nad+,seq_0c3ca2d4929c5408,6.287027006425037,0.7984453259007169,s^(-1),0.4587173254342183,0.4568932453514038,0.0408674320918796 +fold1_WT_idx001716,kcat,CatPred,MAAGFGRCCRVLRSISRFHWRSQHTKANRQREPGLGFSFEFTEQQKEFQATARKFAREEIIPVAAEYDKTGEYPVPLIRRAWELGLMNTHIPENCGGLGLGTFDACLISEELAYGCTGVQTAIEGNSLGQMPIIIAGNDQQKKKYLGRMTEEPLMCAYCVTEPGAGSDVAGIKTKAEKKGDEYIINGQKMWITNGGKANWYFLLARSDPDPKAPANKAFTGFIVEADTPGIQIGRKELNMGQRCSDTRGIVFEDVKVPKENVLIGDGAGFKVAMGAFDKTRPVVAAGAVGLAQRALDEATKYALERKTFGKLLVEHQAISFMLAEMAMKVELARMSYQRAAWEVDSGRRNTYYASIAKAFAGDIANQLATDAVQILGGNGFNTEYPVEKLMRDAKIYQIYEGTSQIQRLIVAREHIDKYKN,CCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,nad+,seq_adf99399828d42be,0.0131944870111276,-1.8796074900644224,s^(-1),0.7875348262674464,0.6266619965939433,0.4769757274841034 +fold1_WT_idx001723,kcat,CatPred,MTASLTTKFLNNTYENPFMNASGVHCMTTQELDELANSKAGAFITKSATTLEREGNPEPRYISVPLGSINSMGLPNEGIDYYLSYVLNRQKNYPDAPAIFFSVAGMSIDENLNLLRKIQDSEFNGITELNLSCPNVPGKPQVAYDFDLTKETLEKVFAFFKKPLGVKLPPYFDFAHFDIMAKILNEFPLAYVNSINSIGNGLFIDVEKESVVVKPKNGFGGIGGEYVKPTALANVRAFYTRLRPEIKVIGTGGIKSGKDAFEHLLCGASMLQIGTELQKEGVKIFERIEKELKDIMEAKGYTSIDQFRGKLNSI,O=C([O-])/C=C/C(=O)[O-],nad+,seq_11799e02e8f07cc7,68.33375809208421,1.8346353058942624,s^(-1),0.4561647949234508,0.2079130143046579,0.4060277067027632 +fold1_MD_idx001725,kcat,CatPred,MARSITMQQRIEFGDCDPAGIVWFPNYHRWLDAASRNYFIKCGLPPWRQTVVERGIVGTPIVSCNASFVCTASYDDVLTIETCIKEWRRASFVQRHSVSRTTPGGDVQLVMRADEIRVFAMNDGERLRAIEVPADYIELCS,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccc(O)cc1,nadph,seq_298e472251ad19df,0.6353979213936518,-0.1969542102339951,s^(-1),1.1145845473926048,1.108240159390258,0.1187537889965325 +fold1_WT_idx001726,kcat,CatPred,MANQRMLGFVHTAQRMPDKRPAAERRQDFAEIYARFSDERANEQANRCSQCGVPFCQVHCPVSNNIPDWLKLTSEGRLEEAYEVSQATNNFPEICGRICPQDRLCEGNCVIEQSTHGAVTIGSVEKYINDTAWDQGWVKPRTPSRELGLSVGVIGAGPAGLAAAEELRAKGYEVHVYDRYDRMGGLLVYGIPGFKLEKSVVERRVKLLADAGVIYHPNFEVGRDASLPELRRKHVAVLVATGVYKARDIKAPGSGLGNIVAALDYLTTSNKVSLGDTVEAYENGSLNAAGKHVVVLGGGDTAMDCVRTAIRQGATSVKCLYRRDRKNMPGSQREVAHAEEEGVEFIWQAAPEGFTGDTVVTGVRAVRIHLGVADATGRQTPQVIEGSEFTVQADLVIKALGFEPEDLPNAFDEPELKVTRWGTLLVDHRTKMTNMDGVFAAGDIVRGASLVVWAIRDGRDAAEGIHAYAKAKAEAPVAVAAE,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,nadph,seq_e2a1e4ab03f3e788,3.8846197620807534,0.589348515205959,s^(-1),0.7431554954111489,0.3173086598269016,0.6720084112261139 +fold1_WT_idx001734,kcat,CatPred,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,O=C(O)C(=O)Cc1ccccc1,"1,5-anhydro-d-fructose",seq_0315d793f068a19d,26.746736972297025,1.4272708068669957,s^(-1),0.6671713815813605,0.4777592551912768,0.4656863176863345 +fold1_MD_idx001737,kcat,CatPred,MNLSLSDLHRQVSRLVQQESGDCTGKLRGNVAANKETTFQGLTIASGARESEKVFAQTVLSHVANIVLTQEDTAKLLQSTVKHNLNNYELRSVGNGNSVLVSLRSDQMTLQDAKVLLEAALRQESGARGHVSSHSHSVLHAPGTPVREGLRSHLDPRTPPLPPRERPHTSGHHGAGEARATAPSTVSPYGPEARAELSSRLTTLRNTLAPATNDPRYLQACGGEKLNAFRDIQCCRQTAVRADLNANYIQVGNTRTIACQYPLQSQLESHFRMLAENRTPVLAVLASSSEIANQRFGMPDYFRQSGTYGSITVESKMTQQVGLGDGIMADMYTLTIREAGQKTISVPVVHVGNWPDQTAVSSEVTKALASLVDQTAETKRNMYESKGSSAVADDSKLRPVIHCRAGVGRTAQLIGAMCMNDSRNSQLSVEDMVSQMRVQRNGIMVQKDEQLDVLIKLAEGQGRPLLNS,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,l-homoserine,seq_099b6af9b5404b80,426.38969053240936,2.6298066955517867,s^(-1),0.6364845311022229,0.4345249582400112,0.4650813036437103 +fold1_MD_idx001738,kcat,CatPred,MNLSLSDLHRQVSRLVQQESGDCTGKLRGNVAANKETTFQGLTIASGARESEKVFAQTVLSHVANIVLTQEDTAKLLQSTVKHNLNNYELRSVGNGNSVLVSLRSDQMTLQDAKVLLEAALRQESGARGHVSSHSHSVLHAPGTPVREGLRSHLDPRTPPLPPRERPHTSGHHGAGEARATAPSTVSPYGPEARAELSSRLTTLRNTLAPATNDPRYLQACGGEKLNRFRDIQCCRQTAVRADLNANYIQVGNTRTIACQYPLQSQLESHFRMLAENRTPVLAVLASSSEIANQRFGMPDYFRQSGTYGSITVESKMTQQVGLGDGIMADMYTLTIREAGQKTISVPVVHVGNWPDQTAVSSEVTKALASLVDQTAETKRNMYESKGSSAVADDSKLRPVIHCRAGVGRTAQLIGAMCMNDSRNSQLSVEDMVSQMAVQRNGIMVQKDEQLDVLIKLAEGQGRPLLNS,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,nadph,seq_53ac39e9a027ed83,491.84362824522105,2.691827049546608,s^(-1),0.4907527907270783,0.2911038625521448,0.3950909298043141 +fold1_MD_idx001743,kcat,CatPred,MNLSLSDLHRQVSRLVQQESGDCTGKLRGNVAANKETTFQGLTIASGARESEKVFAQTVLSHVANIVLTQEDTAKLLQSTVKHNLNNYELRSVGNGNSVLVSLRSDQMTLQDAKVLLEAALRQESGARGHVSSHSHSVLHAPGTPVREGLRSHLDPRTPPLPPRERPHTSGHHGAGEARATAPSTVSPYGPEARAELSSRLTTLRNTLAPATNDPRYLQACGGEKLNRFRDIQCCRQTAVRADLNANYIQVGNTRTIACQYPLQSQLESHFRMLAENRTPVLAVLASSSEIANQRFGMPDYFRQSGTYGSITVESKMTQQVGLGDGIMADMYTLTIREAGQKTISVPVVHVGNWPDQTAVSSEVTKALASLVDQTAETKRNMYESKGSSAVADDSKLRPVIHCRAGVGRTAQLIGAMCMNDSRNSQLSVEDMVSQMRVQRNGIMVEKDEQLDVLIKLAEGQGRPLLNS,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,nad+,seq_842963309a88cd0c,476.89802098220775,2.6784255202147644,s^(-1),0.800951457936584,0.5554910620849455,0.5770207257235035 +fold1_MD_idx001760,kcat,CatPred,MQTRRVVLKSAAAAGTLLGGLAGCASVAGSIGTGDRINTVRGPITISEAGFTLTHEHICGSSAGFLRAWPEFFGSRKALAEKAVRGLRRARAAGVRTIVDVSTFDIGRDVSLLAEVSRAADVHIVAATGLWFDPPLSMRLRSVEELTQFFLREIQYGIEDTGIRAGIIKVATTGKATPFQELVLKAAARASLATGVPVTTHTAASQRDGEQQAAIFESEGLSPSRVCIGHSDDTDDLSYLTALAARGYLIGLDNIPHSAIGLEDNASASALLGIRSWQTRALLIKALIDQGYMKQILVSNDWLFGFSSYVTNIMDVMDRVNPDGMAFIPLRVIPFLREKGVPQETLAGITVTNPARFLSPTLRAS,CCOP(=O)(OCC)Oc1ccc([N+](=O)[O-])cc1,5alpha-androstane-3alpha-ol-17-one,seq_c657504b6f99a332,226.040042063646,2.354185379443449,s^(-1),1.2001116505480158,1.0933562710988682,0.494813134657783 +fold1_MD_idx001767,kcat,CatPred,MLPSTVQTLTLLLTSGGVLLSLYVSASLSYLLYSDVLLKFSSTKTTAPTMSLECTNASNAQTVNHSATKEMTFPPPEPEWTYPRLSCQGSTFQKALLISPHRFGEIKGNSAPLIIREPFVACGPKECRHFALTHYAAQPGGYYNGTRKERNKLRHLVSVKLGKIPTVENSIFHMAAWSGSACHDGREWTYIGVDGPDNDALVKIKYGEAYTDTYHSYAHNILRTQESACNCIGGDCYLMITDGSASGISKCRFLKIREGRIIKEILPTGRVEHTEECTCGFASNKTIECACRDNSYTAKRPFVKLNVETDTAEIRLMCTKTYLDTPRPDDGSIAGPCESNGDKWLGGIKGGFVHQRMASKIGRWYSRTMSKTNRMGMELYVKYDGDPWTDSDALTLSGVMVSIEEPGWYSFGFEIKDKKCDVPCIGIEMVHDGGKDTWHSAATAIYCLMGSGQLLWDTVTGVDMAL,CC(O)=N[C@@H]1[C@@H](O)C[C@](Oc2ccc3c(C)cc(=O)oc3c2)(C(=O)O)O[C@H]1C(O)[C@H](O)CO,"5alpha-pregnan-3alpha,20alpha-diol",seq_1ff96a354f569483,2.645204387552939,0.4224592343889871,s^(-1),0.9653863472062824,0.4599411373172069,0.8487785044260034 +fold1_WT_idx001774,kcat,CatPred,MTPKIAIIGEGVIGCSTALQVAQAVPDARVTVLSDRPFEQTCSFGPAGLFRIDDIANREFGKSTFDWFAHLHRTEKGDKTGVKLLSGHIQSDSKERLEQQQKAYGDIVYNFRFLEKREILDLFPNPSEHCIHYTAFASEGNKYVPYLKFQCQARGVEFLHRKVRDLEELANEGYDVIVNCAGLSGGTLAGDDDSVYPIRGVVLDVEAHWHKHFNYKDFITFTIPKENSVVIGSVKQENRWDLEITDVDRKDILERYVALHPAMREPKILGEWSGLRPARKTIRIEKVEKKSEKSGKKYTVVHHYGHGGNGFTLGWGTAVEATKLVKSALNSSKL,N[C@H](CCC(=O)O)C(=O)O,20alpha-hydroxy-5beta-pregnan-3-one,seq_04ab2ca0a1865595,34.96982901781878,1.5436935088663124,s^(-1),0.3930256150305552,0.280068994261427,0.2757362734997682 +fold1_MD_idx001776,kcat,CatPred,MALLAAATLNPTTHLSLRSRAGRNSENLWLRSAASSQKSKGRFCNLTIRAGTPSKPAEPIGPVFTKLKPWQIPKRDWFDKDFLFGASTSAYQIEGAWNEDGKGPSTWDHFCHTYPERISDRTNGDVAANSYHLYEEDVKALKDMGMKVYRFSIAWSRILPDGTGKVNQAGIDYYNKLINSLIDNDIVPYVTIWHWDTPQALEDKYGGFLNRKIVDDYKQFAEVCFKNFGDRVKNWFTFNEPHTYCCFSYGEGIHAPGRCSPGMDCAVPKGDSLREPYTAGHHILLAHAEAVELFKACYNKHGDSKIGMAFDVMGYEPFQDSFLDDQARERSIDYNLGWFLEPVVRGDYPFSMRSLIGDRLPKFTKEEQEKLASSCDIMGLNYYTSRFSKHIDISSDFTPKLNTDDAYASSETKGSDGNDIGPITGTYWIYMYPKGLTDLLLIMKEKYGNPPIFITENGIADVDFDPTMTDPLDDWKRLDYLQRHISAVKDAIDQGADVRGHFTWGLIDNFEWSLGYSSRFGLVYIDKKDGNKRKLKKSAKWFAKFNSVPKRLLKTTNNNATVTVTSVSV,COc1ccc2c(c1)O[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N2O,nadp+,seq_e3065958d9876e07,137.44661104044036,2.138134036106873,s^(-1),0.4058331946183431,0.3854057983568641,0.127133600779016 +fold1_WT_idx001790,kcat,CatPred,MNVFFMFSLLFLAALGSCADDRNPLAECFQENDYEEFLEIARNGLKATSNPKHVVIVGAGMAGLSAAYVLAGAGHQVTVLEASERPGGRVRTYRNEEAGWYANLGPMRLPEKHRIVREYIRKFDLRLNEFSQENDNAWYFIKNIRKKVGEVKKDPGLLKYPVKPSEAGKSAGQLYEESLGKVVEELKRTNCSYILNKYDTYSTKEYLIKEGDLSPGAVDMIGDLLNEDSGYYVSFIESLKHDDIFAYEKRFDEIVDGMDKLPTAMYRDIQDKVHFNAQVIKIQQNDQKVTVVYETLSKETPSVTADYVIVCTTSRAVRLIKFNPPLLPKKAHALRSVHYRSGTKIFLTCTTKFWEDDGIHGGKSTTDLPSRFIYYPNHNFTNGVGVIIAYGIGDDANFFQALDFKDCADIVFNDLSLIHQLPKKDIQSFCYPSVIQKWSLDKYAMGGITTFTPYQFQHFSDPLTASQGRIYFAGEYTAQAHGWIDSTIKSGLRAARDVNLASENPSGIHLSNDNEL,N=C(N)NCCC[C@H](N)C(=O)O,nadp+,seq_5d590e3bd8d30824,1.892986958335768,0.2771476219181965,s^(-1),0.7335929202447726,0.4089359162570931,0.6090402195489433 +fold1_WT_idx001791,kcat,CatPred,MNVFFMFSLLFLAALGSCADDRNPLAECFQENDYEEFLEIARNGLKATSNPKHVVIVGAGMAGLSAAYVLAGAGHQVTVLEASERPGGRVRTYRNEEAGWYANLGPMRLPEKHRIVREYIRKFDLRLNEFSQENDNAWYFIKNIRKKVGEVKKDPGLLKYPVKPSEAGKSAGQLYEESLGKVVEELKRTNCSYILNKYDTYSTKEYLIKEGDLSPGAVDMIGDLLNEDSGYYVSFIESLKHDDIFAYEKRFDEIVDGMDKLPTAMYRDIQDKVHFNAQVIKIQQNDQKVTVVYETLSKETPSVTADYVIVCTTSRAVRLIKFNPPLLPKKAHALRSVHYRSGTKIFLTCTTKFWEDDGIHGGKSTTDLPSRFIYYPNHNFTNGVGVIIAYGIGDDANFFQALDFKDCADIVFNDLSLIHQLPKKDIQSFCYPSVIQKWSLDKYAMGGITTFTPYQFQHFSDPLTASQGRIYFAGEYTAQAHGWIDSTIKSGLRAARDVNLASENPSGIHLSNDNEL,CCCC[C@H](N)C(=O)O,nadp+,seq_5d590e3bd8d30824,2.692305488256061,0.4301243365090935,s^(-1),0.7116664814267856,0.4966426752478917,0.5097207411014374 +fold1_MD_idx001793,kcat,CatPred,MAFPAGFGWAAATAAYQVEGGWDADGKGPCVWDTFTHQGGERVFKNQTGDVACGSYTLWEEDLKCIKQLGLTHYRFSLSWSRLLPDGTTGFINQKGIDYYNKIIDDLLKNGVTPIVTLYHFDLPQTLEDQGGWLSEAIIESFDKYAQFCFSTFGDRVKQWITINEANYLSVMSYDLGMFPPGIPHFGTGGYQAAHNLIKAHARSWHSYDSLFRKKQKGMVSLSLFAVWLEPADPNSVSDQEAAKRAITFHLDLFAKPIFIDGDYPEVVKSQIASMSQKQGYPSSRLPEFTEEEKKMIKGTADFFAVQYYTTRLIKYQENKKGELGILQDAEIEFFPDPSWKNVDWIYVVPWGVCKLLKYIKDTYNNPVIYITENGFPQSDPAPLDDTQRWEYFRQTFQELFKAIQLDKVNLQVYCAWSLLDNFEWNQGYSSRFGLFHVDFEDPARPRVPYTSAKEYAKIIRNNGLEAHL,O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,nadh,seq_a028a72a1c1005a1,1.9832518134538035,0.2973778600703392,s^(-1),0.6967901630984786,0.6671510664395589,0.2010621444712151 +fold1_MD_idx001796,kcat,CatPred,MAFPAGFGWAAATAAYQVEGGWDADGKGPCVWDTFTHQGGERVFKNQTGDVACGSYTLWEEDLKCIKQLGLTHYRFSLSWSRLLPDGTTGFINQKGIDYYNKIIDDLLKNGVTPIVTLYHFDLPQTLEDQGGWLSEAIIESFDKYAQFCFSTFGDRVKQWITINEANYLSVMSYDLGMFPPGIPHFGTGGYQAAHNLIKAHARSWHSYDSLFRKKQKGMVSLSLFAVWLEPADPNSVSDQEAAKRAITFHLDLFAKPIFIDGDYPEVVKSQIASMSQKQGYPSSRLPEFTEEEKKMIKGTADFFAVQYYTTRLIKYQENKKGELGILQDAEIEFFPDPSWKNVDWIYVVPWGVCKLLKYIKDTYNNPVIYITENGFPQSDPAPLDDTQRWEYFRQTFQELFKAIQLDKVNLQVYCAWSLLDNFEWNQGYSSRFGLFHVDFEDPARPRVPYTSAKEYAKIIRNNGLEAHL,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,oxaloacetate,seq_a028a72a1c1005a1,2.813743845656386,0.4492845581017281,s^(-1),0.963400291833167,0.9552909727750728,0.1247368415452557 +fold1_WT_idx001799,kcat,CatPred,MNDFLLLLLVLFLGVPRSENHVINLEECFQEPEYENWLATASHGLTKTLNPKKIVIVGAGISGLTAAKLFREAGHEVVILEASDRVGGRIKTHREDGWYVDVGPMRVPQTHRIVREYIKKFNISLNPFRQTDENAWYLIKHVRQKMSANNPENFGYQLNPNERGKSASQLFDETLDKVTDDCTLQKEKYDSFSTKEYLIKEGKLSTGAVEMIGDFLNEEAGFHNSFLISVMDHFLFLNNSFDEITGGFDQLPERFFKDMDSIVHLNSTVEKIVHINNKVTVFYEGLSTNMRLVADYVLITATARATRLIKFVPPLSIPKTRALRSLIYASATKIILVCTDKFWEKDGIHGGRSITDLPSRVIYYPNHDFTNGIGVLLASYTWYSDSEFYTTLSDEKCVDVVMDDLVEIHNVSKDYLKSVCGKHVVQKWALDQYSMGAFSTYTPYQITHYSQMLAQNEGRIYFAGEYTAHPHGWIETSMKSAIREAINIHNA,NCC[C@H](N)C(=O)O,nad+,seq_4710f3e100504a6f,18.126745997589484,1.2583198492070653,s^(-1),0.7061249193579008,0.6490917569928616,0.2780149146037343 +fold1_MD_idx001810,kcat,CatPred,MTKEVCSNIGLWLLLTLLIGNYVVNLEASHHVYKRLTQSTNTKSPSVNQPYRTGFHFQPPKNWMNDPNGPMIYKGIYHLFYQWNPKGAVWGNIVWAHSTSTDLINWDPHPPAIFPSAPFDINGCWSGSATILPNGKPVILYTGIDPKNQQVQNIAEPKNLSDPYLREWKKSPLNPLMAPDAVNGINASSFRDPTTAWLGQDKKWRVIIGSKIHRRGLAITYTSKDFLKWEKSPEPLHYNDGSGMWECPDFFPVTRFGSNGVETSSFGEPNEILKHVLKISLDDTKHDYYTIGTYDRVKDKFVPDNGFKMDGTAPRYDYGKYYASKTFFDSAKNRRILWGWTNESSSVEDDVEKGWSGIQTIPRKIWLDRSGKQLIQWPVREVERLRTKQVKNLRNKVLKSGSRLEVYGVTAAQADVEVLFKVRDLEKADVIEPSWTDPQLICSKMNVSVKSGLGPFGLMVLASKNLEEYTSVYFRIFKARQNSNKYVVLMCSDQSRSSLKEDNDKTTYGAFVDINPHQPLSLRALIDHSVVESFGGKGRACITSRVYPKLAIGKSSHLFAFNYGYQSVDVLNLNAWSMNSAQIS,OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,nad+,seq_629c214431abc50d,25.24201358201497,1.4021239960823042,s^(-1),0.2274008402342849,0.1802114381667973,0.1386902292633239 +fold1_WT_idx001816,kcat,CatPred,DDRRSPLEECFQQNDYEEFLEIARNSQLYQESLREDSSYHLSFIESLKSDALFSYEKKFWEADGIHGGKVINDLSLIHDLPKREIQALCYPSIKK,CSCC[C@H](N)C(=O)O,nadh,seq_5da46cfc3125af45,133.3069198257068,2.124852693780846,s^(-1),0.2302392533645568,0.1165134519991703,0.1985817949689891 +fold1_WT_idx001821,kcat,CatPred,MNVFSIFSLVFLAAFGSCADDRRSALEECFREADYEEFLEIARNGLKKTSNPKHVVVVGAGMAGLSAAYVLAGAGHRVTLLEASDRVGGRVNTYRDEKEGWYVNMGPMRLPERHRIVRTYIAKFGLKLNEFFQENENAWYFIRNIRKRVWEVKKDPGVFKYPVKPSEEGKSASQLYRESLKKVIEELKRTNCSYILDKYDTYSTKEYLIKEGNLSRGAVDMIGDLLNEDSSYYLSFIESLKNDDLFSYEKRFDEISDGFDQLPKSMHQAIAEMVHLNAQVIKIQRDAEKVRVAYQTPAKTLSYVTADYVIVCATSRAVRRISFEPPLPPKKAHALRSIHYKSATKIFLTCTRKFWEADGIHGGKSTTDLPSRFIYYPNHNFTSGVGVIVAYVLADDSDFFQALDIKTSADIVINDLSLIHQLPKNEIQALCYPSLIKKWSLDKYTMGALTSFTPYQFQDYIETVAAPVGRIYFAGEYTATVHGWLDSTIKSGLTAARNVNRASQKPSRIHLINDNQL,CC(C)C[C@H](N)C(=O)O,oxaloacetate,seq_9de69bde1a0f7937,1100.8571298029428,3.041730959512768,s^(-1),0.3667605161915545,0.2916572102741492,0.2223720934204563 +fold1_WT_idx001822,kcat,CatPred,MNVFSIFSLVFLAAFGSCADDRRSALEECFREADYEEFLEIARNGLKKTSNPKHVVVVGAGMAGLSAAYVLAGAGHRVTLLEASDRVGGRVNTYRDEKEGWYVNMGPMRLPERHRIVRTYIAKFGLKLNEFFQENENAWYFIRNIRKRVWEVKKDPGVFKYPVKPSEEGKSASQLYRESLKKVIEELKRTNCSYILDKYDTYSTKEYLIKEGNLSRGAVDMIGDLLNEDSSYYLSFIESLKNDDLFSYEKRFDEISDGFDQLPKSMHQAIAEMVHLNAQVIKIQRDAEKVRVAYQTPAKTLSYVTADYVIVCATSRAVRRISFEPPLPPKKAHALRSIHYKSATKIFLTCTRKFWEADGIHGGKSTTDLPSRFIYYPNHNFTSGVGVIVAYVLADDSDFFQALDIKTSADIVINDLSLIHQLPKNEIQALCYPSLIKKWSLDKYTMGALTSFTPYQFQDYIETVAAPVGRIYFAGEYTATVHGWLDSTIKSGLTAARNVNRASQKPSRIHLINDNQL,CC[C@H](C)[C@H](N)C(=O)O,oxaloacetate,seq_9de69bde1a0f7937,87.40894920658586,1.9415558993628936,s^(-1),0.5151376490034884,0.3738964064390271,0.3543561410118681 +fold1_WT_idx001827,kcat,CatPred,MNVFSIFSLVFLAAFGSCADDRRSALEECFREADYEEFLEIARNGLKKTSNPKHVVVVGAGMAGLSAAYVLAGAGHRVTLLEASDRVGGRVNTYRDEKEGWYVNMGPMRLPERHRIVRTYIAKFGLKLNEFFQENENAWYFIRNIRKRVWEVKKDPGVFKYPVKPSEEGKSASQLYRESLKKVIEELKRTNCSYILDKYDTYSTKEYLIKEGNLSRGAVDMIGDLLNEDSSYYLSFIESLKNDDLFSYEKRFDEISDGFDQLPKSMHQAIAEMVHLNAQVIKIQRDAEKVRVAYQTPAKTLSYVTADYVIVCATSRAVRRISFEPPLPPKKAHALRSIHYKSATKIFLTCTRKFWEADGIHGGKSTTDLPSRFIYYPNHNFTSGVGVIVAYVLADDSDFFQALDIKTSADIVINDLSLIHQLPKNEIQALCYPSLIKKWSLDKYTMGALTSFTPYQFQDYIETVAAPVGRIYFAGEYTATVHGWLDSTIKSGLTAARNVNRASQKPSRIHLINDNQL,N[C@@H](CC(=O)O)C(=O)O,deamino-nadh,seq_9de69bde1a0f7937,190.7537551076016,2.2804730960709985,s^(-1),0.3710013878470996,0.3358436524950942,0.1576422242396637 +fold1_WT_idx001828,kcat,CatPred,KFALFSVLTLLSFHAVFSFTPLHTQHPLDPITKEEFLAVQTIVQNKYPISNNKLAFHYIGVDDPEKDLVLKYETSPTLISIPRKIFVVAIINSQTHEILIDLTIKSIVSDNIHNGYGFPVLSAAEQFLAIDLPLKYPPFIASVNKRGLNISEIVCSSFTMGWFGEEKNSRTVRVDCFMKESTVNIYVRPITGITIVADLDLMKIVEYHDRDTEAVPTAENTEYQVSKQSPPFGPKQHSLTSHQPQGPGFQINGTSVSWANWKFHIGFDVRAGIVISLASIYDLEKHKSRRVLYKGYISELFVPYQDPTEEFYFKTFFDSGEFGFGLSTVSLIPNRDCPPHAQFIDTYIHSADGTPIFLENAICVFEQYGNIMWRHTETGIPNESIEESRTEVDLAIRTVVTVGNYDNVLDWEFKTSGWMKPSIALSGILEIKGTNIKHKDEIKEEIHGKLVSANSIGIYHDHFYIYYLDFDIDGTQNSFEKTSLKTVRIVDGGSKRKSYWTTETQTAKTESDAKITIGLAPAELVVVNPNIKTAVGNEVGYRLIPAIPAHPLLTEDDYPQIRGAFTNYNVWVTPYNRTEKWAGGLYVDHSRGDDTLAVWTKKNREIVNKDIVMWHVVGIHHVPAQEDFPIMPLLSTSFELRPTNFFERNPVLKTLPPRDFTWPGCSN,NCCc1ccc(O)cc1,nadh,seq_9a2295e8985f0799,8.012148687270798,0.903749000214906,s^(-1),0.4876210022865296,0.4575255202952717,0.168655388735316 +fold1_MD_idx001839,kcat,CatPred,MKIGIIGAMEEEVTLLRDKIENRQTISLGGCEIYTGQLNGTEVALLKSGIGKVAAALGATLLLEHCKPDVIINTGSAGGLAPTLKVGDIVVSDEARYHDADVTAFGYEYGQLPGCPAGFKADDKLIAAAEACIAELNLNAVRGLIVSGDAFINGSVGLAKIRHNFPQAIAVEMEATAIAHVCHNFNVPFVVVRAIADVADQQSHLSFDEFLAVAAKQSSLMVESLVQKLAHG,CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,oxaloacetate,seq_d97bf7e96645b376,0.8586366878115421,-0.0661905589340295,s^(-1),0.2907620186634305,0.2741319851017689,0.0969237135142717 +fold1_WT_idx001841,kcat,CatPred,MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL,N=C(O)CC[C@@H](N)C(=O)O,d-glucose,seq_090f564f2904021a,462.3090149252156,2.6649323621685674,s^(-1),0.7049945331424987,0.6226760183760615,0.3305932060707608 +fold1_WT_idx001842,kcat,CatPred,MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL,CSCC[C@@H](N)C(=O)O,scyllo-inositol,seq_090f564f2904021a,2291.875151686544,3.3601909560482293,s^(-1),0.9308341343258504,0.8583580176764144,0.3601023453363937 +fold1_WT_idx001843,kcat,CatPred,MRVCIIGAGVIGHSTAQSIYQHFHDRIAPLTIEVYADVFTPLTTSDGAAGLWQPYLYDKGNVQETKWNKETFQYLLSCLSSPDSVRMGIFLQSGYNLCTEPLPDPSFKDTVLGFRKLTQRELDMFPGYSFGWFNTALMVEGKTYLPWLMDWLRQRKVKFYQRKIGSFKELADIGADVIINCSGVRSGDLQPDPELQPGRGQIIKVDAPWLKHWILTHDSSSGVYNSPYIIPGSRLVTVGGVFQIGNWNLQNSSVDHKGIWEAACKLDPSLQHARIVEDWTGLRPARSKVRLERETIRSGPTSFEVIHNYGHGGFGLTIHRGCAEEAARLFGQILEQKGLLAHSKSRL,C[C@@H](N)C(=O)O,scyllo-inositol,seq_ecc12a7da3835f32,183.9429762172261,2.2646832091373064,s^(-1),0.197190280754099,0.1258673670501858,0.1517939812236776 +fold1_WT_idx001850,kcat,CatPred,MRVVVIGAGVIGLSTALCIHERYHSVLQPLDIKVYADRFTPLTTTDVAAGLWQPYLSDPNNPQEADWSQQTFDYLLSHVHSPNAENLGLFLISGYNLFHEAIPDPSWKDTVLGFRKLTPRELDMFPDYGYGWFHTSLILEGKNYLQWLTERLTERGVKFFQRKVESFEEVAREGADVIVNCTGVWAGALQRDPLLQPGRGQIMKVDAPWMKHFILTHDPERGIYNSPYIIPGTQTVTLGGIFQLGNWSELNNIQDHNTIWEGCCRLEPTLKNARIIGERTGFRPVRPQIRLEREQLRTGPSNTEVIHNYGHGGYGLTIHWGCALEAAKLFGRILEEKKLSRMPPSHL,N[C@H](Cc1ccccc1)C(=O)O,l-arabinose,seq_24d648ffae60e5c1,44.81273496274013,1.6514014501165666,s^(-1),1.6600298815531205,1.6356863541305755,0.2832478747674745 +fold1_MD_idx001852,kcat,CatPred,MKIGIIGAMEEEVTLLRDKIENRQTISLGGCEIYTGQLNGTEVALLKSGIGKVAAALGATLLLEHCKPDVIINTGSAGGLAPTLKVGDIVVSDEARYHDADVTAFGYEYGQLPGCPAGFKADDKLIAAAEACIAELNLNAVRGLIVSGDAFINGSVGLAKIRHNFPQAIAVEMEATAIAHVCHNFNVPFVVVRAISDVADQQSHLSADEFLAVAAKQSSLMVESLVQKLAHG,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O,l-arabinose,seq_e470fca957ce64ce,0.9465577025160654,-0.023852906137085,s^(-1),0.3596181159802581,0.3098220171546644,0.1825801386443914 +fold1_WT_idx001854,kcat,CatPred,MRVVVIGAGVIGLSTALCIHERYHSVLQPLDIKVYADRFTPLTTTDVAAGLWQPYLSDPNNPQEADWSQQTFDYLLSHVHSPNAENLGLFLISGYNLFHEAIPDPSWKDTVLGFRKLTPRELDMFPDYGYGWFHTSLILEGKNYLQWLTERLTERGVKFFQRKVESFEEVAREGADVIVNCTGVWAGALQRDPLLQPGRGQIMKVDAPWMKHFILTHDPERGIYNSPYIIPGTQTVTLGGIFQLGNWSELNNIQDHNTIWEGCCRLEPTLKNARIIGERTGFRPVRPQIRLEREQLRTGPSNTEVIHNYGHGGYGLTIHWGCALEAAKLFGRILEEKKLSRMPPSHL,N[C@H](Cc1cnc[nH]1)C(=O)O,l-arabinose,seq_24d648ffae60e5c1,23.733699953760585,1.375365447625006,s^(-1),2.08669509167447,2.0739838461284044,0.2299726323212311 +fold1_WT_idx001860,kcat,CatPred,MTALSPIPVFDAADTAALLAYPALLATLGQAVADYAAGEIVSPERLVVPLQAGGVMLSMPSSARDLATHKLVNVCPGNGARGLPTILGQVTAYDASTGEMRFALDGPTVTGRRTAAVTALGIQALHGAAPRDILLIGTGKQAANHAEALAAIFPEARLHVRGTSADSAAAFCAAHRAQAPRLVPLDGDAIPDAIDVVVTLTTSRTPVYREAAREGRLVVGVGAFTADAAEIDANTVRASRLVVDDPAGARHEAGDLIVAQVDWQHVASLADVLGGTFDRSGPLLFKSVGCAAWDLAACRTARDALAARRAG,O=C([O-])C1=NCCC1,d-talose,seq_c3119e9fab5c2616,798.5022770515131,2.902276158933484,s^(-1),1.024524368482754,0.7819058733249266,0.6620221951528286 +fold1_WT_idx001869,kcat,CatPred,MIRMTLDEVRELAVRILRRHAFSEAHVQAVADTLVAGERDECASHGIWRLLGCIATLKAGKVSADAEPELHDIAPGLLRVDAHGGFSQCAFRLGLPHLLEKARSQGIAAMAVNRCVHFSALWVEVEALTEAGLVALATTPSHAWVAPAGGRKPIFGTNPIAFGWPRPDGPPFVFDFATSAVARGEIQLHERAGKPIPLGWGVDEQGEPTTDASAALRGAMLTFGGHKGSALAAMVELLAGPLIGDLTSAESLAYDEGSRSSPYGGELLIAIDPRRMLGASAEEHLARAETLFEGIVEQGARLPSQRRFEARERSARDGVTIPEALHRELLALLE,O=C([O-])C1=NCCC1,l-malate,seq_9503747856d0f963,120.88809305919442,2.082383526887687,s^(-1),0.711397522471903,0.456861995990657,0.5453105093417829 +fold1_WT_idx001873,kcat,CatPred,MERSSNEVSNPVAGNFVFPSNATFGMGDRVRKKSGAAWQGQIVGWYCTNLTPEGYAVESEAHPGSVQIYPVAALERIN,N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2,l-malate,seq_ce03b8231782dd8a,0.9478969890430996,-0.0232388562494123,s^(-1),0.4662362464224903,0.1494162522781156,0.4416458094823221 +fold1_WT_idx001875,kcat,CatPred,MMEQVCDVFDIYAICACCKVESKNEGKKNEVFNNYTFRGLGNKGVLPWKCNSLDMKYFRAVTTYVNESKYEKLKYKRCKYLNKETVDNVNDMPNSKKLQNVVVMGRTNWESIPKKFKPLSNRINVILSRTLKKEDFDEDVYIINKVEDLIVLLGKLNYYKCFIIGGSVVYQEFLEKKLIKKIYFTRINSTYECDVFFPEINENEYQIISVSDVYTSNNTTLDFIIYKKTNNKMLNEQNCIKGEEKNNDMPLKNDDKDTCHMKKLTEFYKNVDKYKINYENDDDDEEEDDFVYFNFNKEKEEKNKNSIHPNDFQIYNSLKYKYHPEYQYLNIIYDIMMNGNKQSDRTGVGVLSKFGYIMKFDLSQYFPLLTTKKLFLRGIIEELLWFIRGETNGNTLLNKNVRIWEANGTREFLDNRKLFHREVNDLGPIYGFQWRHFGAEYTNMYDNYENKGVDQLKNIINLIKNDPTSRRILLCAWNVKDLDQMALPPCHILCQFYVFDGKLSCIMYQRSCDLGLGVPFNIASYSIFTHMIAQVCNLQPAQFIHVLGNAHVYNNHIDSLKIQLNRIPYPFPTLKLNPDIKNIEDFTISDFTIQNYVHHEKISMDMAA,N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2,fumarate,seq_4810858416816162,1.0629139953203923,0.0264981254180705,s^(-1),0.3218567654703961,0.2290967165402425,0.2260674057655047 +fold1_WT_idx001879,kcat,CatPred,MDWQKSLTLIVALTLSRGIGLKNDLPWKLKSDMMFFSRVTSGLLVTRSTGQMNVVLMGRKTWESLPAHSRPLKNRINVVISRQEVLDLGGGAYHARSLDDALALLSQIYDSTSKIQLNRVFVIGGGELYKAAMEHSRLNRIIATVIHNEVDCDVFFPIDFRSSQSCLPWRKQDHSVLEAWVGSKVPQGKINENGFIYEFEMWIRDI,CN(Cc1cnc2nc(=N)[nH]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,fumarate,seq_6b56c466af71e36d,24.81046818015408,1.3946349596022782,s^(-1),0.488545552976756,0.2323037463273573,0.4297810218886347 +fold1_WT_idx001882,kcat,CatPred,MTAFLWAQDRDGLIGKDGHLPWHLPDDLHYFRAQTVGKIMVVGRRTYESFPKRPLPERTNVVLTHQEDYQAQGAVVVHDVAAVFAYAKQHPDQELVIAGGAQIFTAFKDDVDTLLVTRLAGSFEGDTKMIPLNWDDFTKVSSRTVEDTNPALTHTYEVWQKKA,N=c1nc(O)c2nc(CNc3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,fumarate,seq_1fce9521d5f2ffc5,0.5140661261452455,-0.2889810125750602,s^(-1),0.7838149414354488,0.630350628615873,0.4658582911369399 +fold1_MD_idx001884,kcat,CatPred,MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGDCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGSMLKDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP,O=C([O-])C1=C(C[n+]2ccccc2)CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12,mg2+,seq_99fa9bb63e19453e,107.93509994740388,2.0331626980157624,s^(-1),0.2774761756302535,0.2204174691970311,0.1685501922727088 +fold1_MD_idx001890,kcat,CatPred,MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGNCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGCMLKDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12,nad+,seq_3ec8577bd4ca2071,80.67438902028422,1.906735685000964,s^(-1),0.444941402281213,0.3966600382351513,0.2015779390986536 +fold1_MD_idx001891,kcat,CatPred,MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGDCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGCMLRDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12,nad+,seq_ecf3a2cac003a717,74.7098620749846,1.8733779346405908,s^(-1),0.4196653752333459,0.3795660957992005,0.1790212447993175 +fold1_MD_idx001899,kcat,CatPred,MKKNTLLKVGLCVGLLGTIQFVSTISSVQASQKVEKTVIKNETGTISISQLNKNVWVHTELGSFNGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFQKRVTDVIITHAHAERIGGIKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQTVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYNILVGGCLVKSTSAKDLGNVADAYVNEWSTSIENVLKRYRNINAVVPGHGEVGDKGLLLHTLDLLK,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12,nad+,seq_b8adef0914c13270,95.14126266055231,1.9783689108306937,s^(-1),0.5191285823078696,0.4121604348539411,0.3156236063889847 +fold1_MD_idx001905,kcat,CatPred,MKKNTLLKVGLCVGLLGTIQFVSTISSVQASQKVEKTVIKNETGTISISQLNKNVWVHTELGSFNGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFQKRVTDVIITSAHADRIGGIKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQTVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYNILVGGCLVKSTSAKDLGNVADAYVNEWSTSIENVLKRYRNINAVVPGHGEVGDKGLLLHTLDLLK,[Zn+2],l-malate,seq_549ad7189544782a,221.49937000817388,2.345372495333974,s^(-1),0.8736925199560568,0.1183963810045779,0.8656332458912283 +fold1_WT_idx001916,kcat,CatPred,MKIISAEQVHQNLNFEELIPLLKQSFSRPFSMPQRQVYSLAPEQSENHDAFALLPSWNEEVIGNKAFTYFPDNAKKHDLPGLFSKIMLFKRQTGEPLALVDGTSVTYWRTAAISALASQLLSRKNSQHLMLFGTGNLASYLVKAHLTVRDIKQVTLWGRNAKKVSKLIADFSILYPAVTFKTSVDVNAEVASADIICCATGAKTPLFDGNSVSAGCHIDCLGNHMTDARECDTTTILRARVFVDSLTNTLNEAGELLIPMAEDAFNKDEIVGELADMCKTPSMLRQSSDEITLFKSVGTAISDLVAAHSVVEKLAD,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,"erythro-2,3-butanediol",seq_73706a378b3b18fa,1.0132602756306968,0.0057210166842279,s^(-1),1.1473024829399765,1.1095883104099544,0.2917477827881775 +fold1_WT_idx001918,kcat,CatPred,MKIISAEQVHQNLNFEELIPLLKQSFSRPFSMPQRQVYSLAPEQSENHDAFALLPSWNEEVIGNKAFTYFPDNAKKHDLPGLFSKIMLFKRQTGEPLALVDGTSVTYWRTAAISALASQLLSRKNSQHLMLFGTGNLASYLVKAHLTVRDIKQVTLWGRNAKKVSKLIADFSILYPAVTFKTSVDVNAEVASADIICCATGAKTPLFDGNSVSAGCHIDCLGNHMTDARECDTTTILRARVFVDSLTNTLNEAGELLIPMAEDAFNKDEIVGELADMCKTPSMLRQSSDEITLFKSVGTAISDLVAAHSVVEKLAD,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,nadp+,seq_73706a378b3b18fa,0.2772152026589374,-0.5571829564201056,s^(-1),1.0922853188970338,1.0401082209319583,0.3335597497117292 +fold1_WT_idx001920,kcat,CatPred,MPSAQIIDGKAIAAAIRSELKDKVAALRELYGGRVPGLASIIVGQRMDSKKYVQLKHKAAAEVGMASFNVELPEDISQEVLEVNVEKLNNDPNCHGIIVQLPLPKHLNENRAIEKIHPHKDADALLPVNVGLLHYKGREPPFTPCTAKGVIVLLKRCGIEMAGKRAVVLGRSNIVGAPVAALLMKENATVTIVHSGTSTEDMIDYLRTADIVIAAMGQPGYVKGEWIKEGAAVVDVGTTPVPDPSRKDGYRLVGDVCFEEAAARAAWISPVPGGVGPMTIAMLLENTLEAFKAALGVS,N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21,nadp+,seq_bf0d8125f2333d0e,10.021487973775438,1.000932209637292,s^(-1),0.3003156461006439,0.2609764315149194,0.1485960614773682 +fold1_MD_idx001922,kcat,CatPred,MSSKPKPIEIIGAPFSKGQPRGGVEKGPAALRKAGLVEKLKETEYNVRDHGDLAFVDVPNDSPFQIVKNPRSVGKANEQLAAVVAETQKNGTISVVLGGDESMAIGSISGHARVHPDLCVIWVDAHTDINTPLTTSSGNLHGQPVAFLLKELKGKFPDVPGFSWVTPCISAKDIVYIGLRDVDPGEHYIIKTLGIKYFSMTEVDKLGIGKVMEETFSYLLGRKKRPIHLSFDVDGLDPVFTPATGTPVVGGLSYREGLYITEEIYKTGLLSGLDIMEVNPTLGKTPEEVTRTVNTAVALTLSCFGTKREGNHKPETDYLKPPK,N=C(N)NCCC[C@H](N)C(=O)O,nadp+,seq_f170ae0d711af4a3,2486.3492419644717,3.3955621312264546,s^(-1),1.1828750344825365,1.155385030357651,0.253532599141632 +fold1_MD_idx001926,kcat,CatPred,MSSKPKPIEIIGAPFSKGQPRGGVEKGPAALRKAGLVEKLKETEYNVRDHGDLAFVDVPNDSPFQIVKNPRSVGKANEQLAAVVAETQKNGTISVVLGGDHSMAIGSISGHARVHPDLCVIWVDAHTDINTPLTTSSGNLAGQPVAFLLKELKGKFPDVPGFSWVTPCISAKDIVYIGLRDVDPGEHYIIKTLGIKYFSMTEVDKLGIGKVMEETFSYLLGRKKRPIHLSFDVDGLDPVFTPATGTPVVGGLSYREGLYITEEIYKTGLLSGLDIMEVNPTLGKTPEEVTRTVNT \ No newline at end of file diff --git a/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold1_test/predictions/dlkcat_output.tsv b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold1_test/predictions/dlkcat_output.tsv new file mode 100644 index 00000000..2547d268 --- /dev/null +++ b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold1_test/predictions/dlkcat_output.tsv @@ -0,0 +1,553 @@ +Substrate Name Substrate SMILES Protein Sequence Kcat value (1/s) +nad+ CC=CCO MANQVIRCKAAVAWEAGKPLSIEEIEVAPPQAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKPILHFMGTSTFSEYTVVADISVAKIDPSAPLDKVCLLGCGISTGYGAAVNTAKVEPGSTCAVFGLGGVGLAVIMGCKVAGASRIIGIDINKDKFAKAKEFGATECINPQDFSKSIQEVLIEMTDGGVDFSFECIGNVKVMRSALEAAHKGWGVSVVVGVAASGEEISTRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTGNLSFDQINKAFDLMHSGNSIRTVLKM 131.8853 +nad+ OC1CCCCC1 MANQVIRCKAAVAWEAGKPLSIEEIEVAPPQAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKPILHFMGTSTFSEYTVVADISVAKIDPSAPLDKVCLLGCGISTGYGAAVNTAKVEPGSTCAVFGLGGVGLAVIMGCKVAGASRIIGIDINKDKFAKAKEFGATECINPQDFSKSIQEVLIEMTDGGVDFSFECIGNVKVMRSALEAAHKGWGVSVVVGVAASGEEISTRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTGNLSFDQINKAFDLMHSGNSIRTVLKM 31.7392 +nad+ Cc1cn[nH]c1 STAGKVIKCKAAVLWEANKPFSLEEVEVAPPKAHEVRIKIVATGICRSDDHVVTGALAMPFPVILGHEAAGVVESVGEKVTLLKPGDAVIPLFVPQCGECRSCLSTKGNLCIKNDLSSSPTGLMADGTTRFTCKGKAIHHFIGTSTFTEYTVVHETAAAKIDSAAPLEKVCLIGCGFSTGYGAVLQTAKVEPGSTCAVFGLGGVGLSVVMGCKAAGASRIIAIDINKDKFAKAKELGATECVNPKDFKKPIHEVLTEMTGKGVDYSFEVIGRIETMTEALASCHYNYGVSVIVGVPPAAQKISFDPMLIFSGRTWKGSVFGGWKSKDAVPKLVADYMKKKFVLDPLITHTLPFTKINEGFDLLRTGKSIRTVLVL 2.8277 +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 STAGKVIKCKAAVLWEANKPFSLEEVEVAPPKAHEVRIKIVATGICRSDDHVVTGALAMPFPVILGHEAAGVVESVGEKVTLLKPGDAVIPLFVPQCGECRSCLSTKGNLCIKNDLSSSPTGLMADGTTRFTCKGKAIHHFIGTSTFTEYTVVHETAAAKIDSAAPLEKVCLIGCGFSTGYGAVLQTAKVEPGSTCAVFGLGGVGLSVVMGCKAAGASRIIAIDINKDKFAKAKELGATECVNPKDFKKPIHEVLTEMTGKGVDYSFEVIGRIETMTEALASCHYNYGVSVIVGVPPAAQKISFDPMLIFSGRTWKGSVFGGWKSKDAVPKLVADYMKKKFVLDPLITHTLPFTKINEGFDLLRTGKSIRTVLVL 7.5909 +nad+ CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O MHVNGKVALVTGAAQGIGRAFAEALLLKGAKVALVDWNLEAGVQCKAALDEQFEPQKTLFIQCDVADQQQLRDTFRKVVDHFGRLDILVNNAGVNNEKNWEKTLQINLVSVISGTYLGLDYMSKQNGGEGGIIINMSSLAGLMPVAQQPVYCASKHGIVGFTRSAALAANLMNSGVRLNAICPGFKNTAILESIEKEENMGQYIEYKDHIKDMIKYYGILDPPLIANGLITLIEDDALNGAIMKITTSKGIHFQDYDTTPFQAKTQ 59.4252 +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 STAGKVIKCKAAVLWETNKPFSIEEIEVAPPKAHEVRIKMVATGICRTDDHAATGNFVTPLPIVLGHEGAGIVESVGEGVTSVKPGDKVIPLFSPQCGKCRVCKHPESNLCIKNDLAAPRGTLLDGTCRFTCKGKSIHNFLSTSTYSQYTVVDEMAVAKIDEASPLEKVCLIGCGFTTGYGSAVQFAKVTPGSSCAVFGLGGVGLSVIIGCKTAGAARIIGVDTNKDKFAKAKELGATECINPLDYNKPIAEVLQEMTDGGVDFSFEVVGQLDTMMSALDSCHAACGVSVIIGVPPNAQNLSVNPMLLLGGRTWKGAIFGGYKSKDAVPKLVADFMAKKFPLEPLITHVLPFEKINEGFDLLRSGKSIRTVLTF 6.2417 +nadh CCCCCCO MSTAGKVIKCKAAVLWELHKPFTIEDIEVAPPKAHEVRIKMVATGVCRSDDHVVSGTLVTPLPAVLGHEGAGIVESVGEGVTCVKPGDKVIPLFSPQCGECRICKHPESNFCSRSDLLMPRGTLREGTSRFSCKGKQIHNFISTSTFSQYTVVDDIAVAKIDGASPLDKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVIIGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYSKPIQEVLQEMTDGGVDFSFEVIGRLDTMTSALLSCHAACGVSVVVGVPPNAQNLSMNPMLLLLGRTWKGAIFGGFKSKDSVPKLVADFMAKKFPLDPLITHVLPFEKINEAFDLLRSGKSIRTVLTF 2.2601 +acetaldehyde N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSTAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICHTDDHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQNLSINPMLLLTGRTWKGAVYGGFKSKEGIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTVLTF 12.8981 +1-octanol Cc1cc(O)c2ccccc2c1O MSSGIHVALVTGGNKGIGLAIVRDLCRLFSGDVVLTARDVTRGQAAVQQLQAEGLSPRFHQLDIDDLQSIRALRDFLRKEYGGLDVLVNNAGIAFKVADPTPFHIQAEVTMKTNFFGTRDVATELLPLIKPQGRVVNVSSIMSVRALKSCSPELQQKFRSETITEEELVGLMNKFVEDTKKGVHQKEGWPSSAYGVTKIGVTVLSRIHARKLSEQRKGDKILLNACCPGWVRTDMAGPKATKSPEEGAETPVYLALLPPDAEGPHGQFVSEKRVEQW 6.4943 +1-octanol CC1=C(/C=C/C(C)=C\C=C\C(C)=C\CO)C(C)(C)CCC1 MSTAGKVIKCKAAVLWELHKPFTIEDIEVAPPKAHEVRIKMVATGVCRSDDHVVSGTLVTPLPAVLGHEGAGIVESVGEGVTCVKPGDKVIPLFSPQCGECRICKHPESNFCSRSDLLMPRGTLREGTSRFSCKGKQIHNFISTSTFSQYTVVDDIAVAKIDGASPLDKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVIIGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYSKPIQEVLQEMTDGGVDFSFEVIGRLDTMTSALLSCHAACGVSVVVGVPPNAQNLSMNPMLLLLGRTWKGAIFGGFKSKDSVPKLVADFMAKKFPLDPLITHVLPFEKINEAFDLLRSGKSIRTVLTF 0.4222 +1-pentanol O=C1C(=O)c2ccccc2-c2ccccc21 MDPKSQRVKFNDGHFIPVLGFGTYAPEEVPKSEALEATKFAIEVGFRHVDSAHLYQNEEQVGQAIRSKIADGTVKREDIFYTSKLWCNSLQPELVRPALEKSLQNLQLDYVDLYIIHSPVSLKPGNKFVPKDESGKLIFDSVDLCHTWEALEKCKDAGLTKSIGVSNFNCKQLEKILNKPGLKYKPVCNQVECHPYLNQSKLLEFCKSHDIVLVAYAALGAQLLSEWVNSNNPVLLEDPVLCAIAKKHKQTPALVALRYQVQRGVVVLAKSFNKKRIKENMQVFDFELTPEDMKAIDGLNRNTRYYDFQQGIGHPEYPFSEEY 0.0354 +2-buten-1-ol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPWQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNNSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP 2.5498 +1-butanol CCCCCCCCO MSTAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICHTDDHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQNLSINPMLLLTGRTWKGAVYGGFKSKEGIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTVLTF 7.5316 +12-hydroxydodecanoic acid O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O MAKYYNEPCHTFNEYLLIPGLSTVDCIPSNVNLSTPLVKFQKGQQSEINLKIPLVSAIMQSVSGEKMAIALAREGGISFIFGSQSIESQAAMVHAVKNFKAGFVVSDSNVKPDQTFADVLAISQRTTHNTVAVTDDGTPHGVLLGLVTQRDYPIDLTQTETKVSDMMTPFSKLVTAHQDTKLSEANKIIWEKKLNALPIIDDDQHLRYIVFRKDYDRSQVCHNELVDSQKRYLVGAGINTRDFRERVPALVEAGADVLCIDSSDGFSEWQKITIGWIREKYGDKVKVGAGNIVDGEGFRYLADAGADFIKIGIGGGSICITREQKGIGRGQATAVIDVVAERNKYFEETGIYIPVCSDGGIVYDYHMTLALAMGADFIMLGRYFARFEESPTRKVTINGSVMKEYWGEGSSRARNWQRFDLGGKQKLSFEEGVDSYVPYAGKLKDNVEASLNKVKSTMCNCGALTIPQLQSKAKITLVSSVSIVEGGAHDVIVKDRINDYHPK 1.4594 +nadh N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MLRIAKEALTFDDVLLVPAHSTVLPNTADLSTQLTKTIRLNIPMLSAAMATVTEARLAIALAQEGGIGFIHKNMSIERQAEEVRRVKKHESGVVTDPQTVLPTTTLREVKELTERNGFAGYPVVTEENELVGIITGRDVRFVTDLNQPVSVYMTPKERLVTVREGEAREVVLAKMHEKRVEKALVVDDEFHLIGMITVKDFQKAERKPNACKDEQGRLRVGAAVGAGAGNEERVDALVAAGVDVLLIDSSHGHSEGVLQRIRETRAKYPDLQIIGGNVATAAGARALAEAGCSAVKVGIGPGSICTTRIVTGVGVPQITAVADAVEALEGTGIPVIADGGIRFSGDIAKAIAAGASAVMVGSMLAGTEESPGEIELYQGRSYKSYRGMGSLGAMSKGSSDRYFQSDNAADKLVPEGIEGRVAYKGRLKEIIHQQMGGLRSCMGLTGCGTIDELRTKAEFVRISGAGIQESHVHDVTITKESPNYRLGS 3.3654 +ethanol CCO MSTAGKVIKCKAAVLWEEKKPFSIEEVEVAPPKAHEVRIKMVATGICRSDDHVVSGTLVTPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFTPQCGKCRVCKHPEGNFCLKNDLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVTALSCCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGAIFGGFKSKDSVPKLVADFMAKKFALDPLITHVLPFEKINEGFDLLRSGESIRTILTF 67.9226 +ethanol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MLRIAKEALTFDDVLLVPAHSTVLPNTADLSTQLTKTIRLNIPMLSAAMDTVTEARLAIALAQEGGIGFIHKNMSIERQAEEVRRVKKHESGVVTDPQTVLPTTTLREVKELTERNGFAGYPVVTEENELVGIITGRDVRFVTDLNQPVSVYMTPKERLVTVREGEAREVVLAKMHEKRVEKALVVDDEFHLIGMITVKDFQKAERKPNACKDEQGRLRVGAAVGAGAGNEERVDALVAAGVDVLLIDSSHGHSEGVLQRIRETRAKYPDLQIIGGNVATAAGARALAEAGCSAVKVGIGPGSICTTRIVTGVGVPQITAVADAVEALEGTGIPVIADGGIRFSGDIAKAIAAGASAVMVGSMLAGTEASPGEIELYQGRSYKSYRGMGSLGAMSKGSSDRYFQSDNAADKLVPEGIEGRVAYKGRLKEIIHQQMGGLRSCMGLTGCGTIDELRTKAEFVRISGAGIQESHVHDVTITKESPNYRLGS 4.2734 +ethanol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MLRIAKEALTFDDVLLVPAHSTVLPNTADLSTQLTKTIRLNIPMLSAAMDTVTEARLAIALAQEGGIGFIHKNMSIERQAEEVRRVKKHESGVVTDPQTVLPTTTLREVKELTERNGFAGYPVVTEENELVGIITGRDVRFVTDLNQPVSVYMTPKERLVTVREGEAREVVLAKMHEKRVEKALVVDDEFHLIGMITVKAFQKAERKPNACKDEQGRLRVGAAVGAGAGNEERVDALVAAGVDVLLIDSSHGHSEGVLQRIRETRAKYPDLQIIGGNVATAAGARALAEAGCSAVKVGIGPGSICTTRIVTGVGVPQITAVADAVEALEGTGIPVIADGGIRFSGDIAKAIAAGASAVMVGSMLAGTEESPGEIELYQGRSYKSYRGMGSLGAMSKGSSDRYFQSDNAADKLVPEGIEGRVAYKGRLKEIIHQQMGGLRSCMGLTGCGTIDELRTKAEFVRISGAGIQESHVHDVTITKESPNYRLGS 3.7377 +ethanol CCCCCCO MSTAGKVIKCKAAVLWEEKKPFSIEEVEVAPPKAHEVRIKMVATGICRSDDHVVSGTLVTPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFTPQCGKCRVCKHPEGNFCLKNDLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVTALSCCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGAIFGGFKSKDSVPKLVADFMAKKFALDPLITHVLPFEKINEGFDLLRSGESIRTILTF 14.5003 +nad+ OC1CCCCC1 MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAVGICGTDDHVVSGTMVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLAIPQCGKCRICKNPESNYCLKNDVSNPQGTLQDGTSRFTCRRKPIHHFLGISTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAIMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSMNPMLLLTGRTWKGAILGGFKSKECVPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTILMF 0.7057 +(r)-2-butanol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MDLSAASHRIPLSDGNSIPIIGLGTYSEPKSTPKGACATSVKVAIDTGYRHIDGAYIYQNEHEVGEAIREKIAEGKVRREDIFYCGKLWATNHVPEMVRPTLERTLRVLQLDYVDLYIIHVPMAFKPGDEIYPRDENGKWLYHKSNLCATWEAMEACKDAGLVKSLGVSNFNRRQLELILNKPGLKHKPVSNQVECHPYFTQPKLLKFCQQHDIVITAYSPLGTSRNPIWVNVSSPPLLKDALLNSLGKRYNKTAAQIVLRFNIQRGVVVIPKSFNLERIKENFQIFDFSLTEEEMKDIEALNKNVRFVELLMWRDHPEYPFHDEY 0.0056 +1-hexanol C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAAGICRSDEHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRICKNPESNYCLKNDLGNPRGTLQDGTRRFTCSGKPIHHFVGVSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSINPMLLLTGRTWKGAIFGGFKSKESVPKLVADFMAKKFSLDALITNILPFEKINEGFDLLRSGKSIRTVLTF 1.2165 +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MDSISLRVALNDGNFIPVLGFGTTVPEKVAKDEVIKATKIAIDNGFRHFDSAYLYEVEEEVGQAIRSKIEDGTVKREDIFYTSKLWSTFHRPELVRTCLEKTLKSTQLDYVDLYIIHFPMALQPGDIFFPRDEHGKLLFETVDICDTWEAMEKCKDAGLAKSIGVSNFNCRQLERILNKPGLKYKPVCNQVECHLYLNQSKMLDYCKSKDIILVSYCTLGSSRDKTWVDQKSPVLLDDPVLCAIAKKYKQTPALVALRYQLQRGVVPLIRSFNAKRIKELTQVFEFQLASEDMKALDGLNRNFRYNNAKAFDDHPNHPFTDE 0.5905 +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MDLTNKNVIFVAALGGIGLDTSRELVKRNLKNFVILDRVENPTALAELKAINPKVNITFHTYDVTVPVAESKKLLKKIFDQLKTVDILINGAGILDDHQIERTIAINFTGLVNTTTAILDFWDKRKGGPGGIIANICSVTGFNAIHQVPVYSASKAAVVSFTNSLAKLAPITGVTAYSINPGITRTPLVHTFNSWLDVEPRVAELLLSHPTQTSEQCGQNFVKAIEANKNGAIWKLDLGTLEAIEWTKHWDSHI 6.2595 +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MDSISLRVALNDGNFIPVLGFGTTVPEKVAKDEVIKATKIAIDNGFRHFDSAYLYEVEEEVGQAIRSKIEDGTVKREDIFYTSKLWSTFHRPELVRTCLEKTLKSTQLDYVDLYIIHFPMALQPGDIFFPRDEHGKLLFETVDICDTWEAMEKCKDAGLAKSIGVSNFNCRQLERILNKPGLKYKPVCNQVECHLYLNQSKMLDYCKSKDIILVSYATLGSSRDKTWVDQKSPVLLDDPVLCAIAKKYKQTPALVALRYQLQRGVVPLIRSFNAKRIKELTQVFEFQLASEDMKALDGLNRNFRYNNAKYFDDHPNHPFTDE 0.5692 +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MDSISLRVALNDGNFIPVLGFGTTVPEKVAKDEVIKATKIAIDNGFRHFDSAYLYEVEEEVGQAIRSKIEDGTVKREDIFYTSKLWSTFHRPELVRTCLEKTLKSTQLDYVDLYIIHFPMALQPGDIFFPRDEHGKLLFETVDICDTWEAMEKCKDAGLAKSIGVSNFNCRQLERILNKPGLKYKPVCNQVECHLYLNQSKMLDYCKSKDIILVSYCTLGSSRDKTWVDQKSPVLLDDPVLAAIAKKYKQTPALVALRYQLQRGVVPLIRSFNAKRIKELTQVFEFQLASEDMKALDGLNRNFRYNNAKYFDDHPNHPFTDE 0.6972 +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAGRWNLEGCTALVTGGSRGIGYGIVEELASLGASVYTCSRNQKELNDCLTQWRSKGFKVEASVCDLSSRSERQELMNTVANHFHGKLNILVNNAGIVIHKEAKDYTVEDYSLIMSINFEAAYHLSVLAHPFLKASERGNVVFISSVSGALAVPYEAVYGATKGAMDQLTRCLAFEWAKDNIRVNGVGPGVIATSLVEMTIQDPEQKENLNKLIDRCALRRMGEPKELAAMVAFLCFPAASYVTGQIIYVDGGLMANCGF 4.3120 +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAGRWNLEGCTALVTGGSRGIGYGIVEELASLGASVYTCSRNQKELNDCLTQWRSKGFKVEASVCDLSSRSERQELMNTVANHFHGKLNILVNNAGIVIYKEAKDYTVEDYSLIMSINFEAAYHLSVLAHPFLKASERGNVVFISSVAGALAVPYVAVYGATKGAMDQLTRCLAFEWAKDNIRVNGVGPGVIATSLVEMTIQDPEQKENLNKLIDRCALRRMGEPKELAAMVAFLCFPAASYVTGQIIYVDGGLMANCGF 2.4673 +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 AASSTNARLTNPPRLLSKPRLSPTSVANLRFPAADFSTRFFADSSSPRLRSVPFPVVFSDQRRRRSMEPSNVYVASNSTEMEIGSHDIVKNPSLICAPVMADSIDKMVIETSKAHELGADLVEIRLDWLKDFNPLEDLKTIIKKSPLPTLFTYRPKWEGGQYEGDENERRDVLRLAMELGADYIDVELQVASEFIKSIDGKKPGKFKVIVSSHNYQNTPSVEDLDGLVARIQQTGADIVKIATTAVDIADVARMFHITSKAQVPTIGLVMGERGLMSRILCSKFGGYLTFGTLDSSKVSAPGQPTIKDLLDLYNFRRIGPDTKVYGIIGKPVSHSKSPIVHNQAFKSVDFNGVYVHLLVDNLVSFLQAYSSSDFAGFSCTIPHKEAALQCCDEVDPLAKSIGAVNTILRRKSDGKLLGYNTDCIGSISAIEDGLRSSGDPSSVPSSSSPLASKTVVVIGAGGAGKALAYGAKEKGAKVVIANRTYERALELAEAIGGKALSLTDLDNYHPEDGMVLANTTSMGMQPNVEETPISKDALKHYALVFDAVATPRITRLLREAEESGAITVSGSEMFVRQAYEQFEIFTGLPAPKELYWQIMSKY 4.2164 +nad+ CCCCCCO MANEVIKCKAAVAWEAGKPLSIEEIEVAPPKAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKTILHYMGTSTFSEYTVVADISVAKIDPLAPLDKVCLLGCGISTGYGAAVNTAKLEPGSVCAVFGLGGVGLAVIMGCKVAGASRIIGVDINKDKFARAKEFGATECINPQDFSKPIQEVLIEMTDGGVDYSFECIGNVKVMRAALEACHKGWGVSVVVGVAASGEEIATRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTHNLSFDEINKAFELMHSGKSIRTVVKI 2.5002 +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MKQLTILGSTGSIGCSTLDVVRHNPEHFRVVALVAGKNVTRMVEQCLEFSPRYAVMDDEASAKLLKTMLQQQGSRTEVLSGQQAACDMAALEDVDQVMAAIVGAAGLLPTLAAIRAGKTILLANKESLVTCGRLFMDAVKQSKAQLLPVDSEHNAIFQSLPQPIQHNLGYADLEQNGVVSILLTGSGGPFRETPLRDLATMTPDQACRQPNWSMGRKISVDSATMMNKGLEYIEARWLFNASASQMEVLIHPQSVIHSMVRYQDGSVLAQLGEPDMRTPIAHTMAWPNRVNSGVKPLDFCKLSALTFAAPDYDRYPCLKLAMEAFEQGQAATTALNAANEITVAAFLAQQIRFTDIAALNLSVLEKMDMREPQCVDDVLSVDANAREVARKEVMRLAS 19.0099 +nad+ O=C([O-])C(=O)CO MKIIAYAVRDDERPFFDTWMKENPDVEVKLVPELLTEDNVDLAKGFDGADVYQQKDYTAEVLNKLADEGVKNISLRNVGVDNLDVPTVKARGLNISNVPAYSPNAIAELSVTQLMQLLRQTPLFNKKLAKQDFRWAPDIAKELNTMTVGVIGTGRIGRAAIDIFKGFGAKVIGYDVYRNAELEKEGMYVDTLDELYAQADVITLHVPALKDNYHMLNADAFSKMKDGAYILNFAKGTLIDSEDLIKALDSGKVAGAALDTYEYETKIFNKDLEGQTIDDKVFMNLFNRDNVLITPHTAFYTETAVHNMVHVSMNSNKQFIETGKADTQVKFD 9.2967 +nad+ O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1 MDVTAKYELIGLMAYPIRHSLSPEMQNKALEKAGLPFTYMAFEVDNDSFPGAIEGLKALKMRGTGVAMPNKQLACEYVDELTPAAKLVGAINTIVNDDGYLRGYNTDGTGHIRAIKESGFDIKGKTMVLLGAGGASTAIGAQGAIEGLKEIKLFNRRDEFFDKALAFAQRVNENTDCVVTVTDLADQQAFAEALASADILTNGTKVGMKPLENESLVNDISLLHPGLLVTECVYNPHMTKLLQQAQQAGCKTIDGYGMLLWQGAEQFTLWTGKDFPLEYVKQVMGFGA 142055.4434 +nad+ O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1 MDVTAKYELIGLMAYPIRHSLSPEMQNKALEKAGLPFTYMAFEVDNDSFPGAIEGLKALKMRGTGVSMPNKQLACEYVDELTPAAKLVGAINTIVNDDGYLRGYNTDGTGHIRAIKESGFDIKGKTMVLLGAGGASTAIGAQGAIEGLKEIKLFNRRDEFFDKALAFAQRVNENTDCVVTVTDLADQQAFAEALASADILTNGTKVGMKPLENESLVNDISLLHPGLLVTECVYNPHMTKLLQQAQQAGCKTIDGYGMLLWAGAEQFTLWTGKDFPLEYVKQVMGFGA 19899.4943 +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MLYANPNTESSPVGFRKKYDNFI 3.9940 +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSIPETQKGVIFYESHGKLEYKDIPVPKPKANELLINVKYSGVCHTDLHAWHGDWPLPVKLPLVGGHEGAGVVVGMGENVKGWKIGDYAGIKWLNGSCMACEYCELGNESNCPHADLSGYTHDGSFQQYATADAVQAAHIPQGTDLAQVAPILCAGITVYKALKSANLMAGHWVAISGAAGGLGSLAVQYAKAMGYRVLGIDGGEGKEELFRSIGGEVFIDFTKEKDIVGAVLKATDGGAHGVINVSVSEAAIEASTRYVRANGTTVLVGMPAGAKCCSDVFNQVVKSISIVGSYVGNRADTREALDFFARGLVKSPIKVVGLSTLPEIYEKMEKGQIVGRYVVDTSK 261.0549 +nad+ CCC(=O)C(C)=O MELFLAGRRVLVTGAGKGIGRGTVQALHATGARVVAVSRTQADLDSLVRECPGIEPVCVDLGDWEATERALGSVGPVDLLVNNAAVALLQPFLEVTKEAFDRSFEVNLRAVIQVSQIVARGLIARGVPGAIVNVSSQCSQRAVTNHSVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTSMGQATWSDPHKAKTMLNRIPLGKFAEVEHVVNAILFLLSDRSGMTTGSTLPVEGGFWAC 0.5094 +nad+ CCCC(=O)C(C)=O MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAHVVAVSRTQADLDSLVSECPGVETVCVDLADWEATEQALSSVGPVDLLVNNAAVALLQPFLEVTKEAFDMSFNVNLRAVIQVSQIVARGMIARGAPGAIVNVSSQASQRALANHSVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTSMGRTNWSDPHKAKVMLDRIPLGKFAEVENVVDAILFLLSHRSNMTTGSTLPVDGGFLVT 18.3140 +nad+ O=C([O-])C[C@H](O)C(=O)[O-] MLSRLRVVSTTCTLACRHLHIKEKGKPLMLNPRTNKGMAFTLQERQMLGLQGLLPPKIETQDIQALRFHRNLKKMTSPLEKYIYIMGIQERNEKLFYRILQDDIESLMPIVYTPTVGLACSQYGHIFRRPKGLFISISDRGHVRSIVDNWPENHVKAVVVTDGERILGLGDLGVYGMGIPVGKLCLYTACAGIRPDRCLPVCIDVGTDNIALLKDPFYMGLYQKRDRTQQYDDLIDEFMKAITDRYGRNTLIQFEDFGAHNAFRFLRKYREKYCTFNDDIQGTAAVALAGLLAAQKVISKPISEHKILFLGAGEAALGIANLIVMSMVENGLSEQEAQKKIWMFDKYGLLVKGRKAKIDSYQEPFTHSAPESIPDTFEDAVNILKPSTIIGVAGAGRLFTPDVIRAMASINERPVIFALSNPTAQAECTAEEAYTLTEGRCLFASGSPFGPVKLTDGRVFTPGQGNNVYIFPGVALAVILCNTRHISDSVFLEAAKALTSQLTDEELAQGRLYPPLANIQEVSINIAIKVTEYLYANKMAFRYPEPEDKAKYVKERTWRSEYDSLLPDVYEWPESASSPPVITE 41.6743 +nad+ Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MLSRLRVVSTTCTLACRHLHIKEKGKPLMLNPRTNKGMAFTLQERQMLGLQGLLPPKIETQDIQALRFHRNLKKMTSPLEKYIYIMGIQERNEKLFYRILQDDIESLMPIVYTPTVGLACSQYGHIFRRPKGLFISISDRGHVRSIVDNWPENHVKAVVVTDGERILGLGDLGVYGMGIPVGKLCLYTACAGIRPDRCLPVCIDVGTDNIALLKDPFYMGLYQKRDRTQQYDDLIDEFMKAITDRYGRNTLIQFEDFGNHNAFRFLRKYREKYCTFNDDIQGTAAVALAGLLAAQKVISKPISEHKILFLGAGEAALGIANLIVMSMVENGLSEQEAQKKIWMFDKYGLLVKGRKAKIDSYQEPFTHSAPESIPDTFEDAVNILKPSTIIGVAGAGRLFTPDVIRAMASINERPVIFALSNPTAQAECTAEEAYTLTEGRCLFASGSPFGPVKLTDGRVFTPGQGNNVYIFPGVALAVILCNTRHISDSVFLEAAKALTSQLTDEELAQGRLYPPLANIQEVSINIAIKVTEYLYANKMAFAYPEPEDKAKYVKERTWRSEYDSLLPDVYEWPESASSPPVITE 82.6413 +nad+ O=C(CO)CO MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT 8.6699 +all-trans-retinal N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MLSTRTAAVAASASPASPWKLGGRSEGGASCDGCRTYRNTLRRRAAPAKVRALPPRRVDAVAMVSNAETETEKEQEEAAAASEELPVMPWATSVASGYTLLRDPHHNKGLAFTEEERDGHYLRGLLPPAVLSQELQIKKFMNTLRQYQTPLQRYIAMMNLQETDERLFYKLLIDNVVELLPFVYTPTVGEACQKYGSIFGRPQGLYVSLKDKGKVLEVLRNWPHRNIQVICVTDGELILGLGDLGCQGMGIPVGKLALYTALGGVDPSVCLPITIDVGTNNEFLLNDEFYIGLRQKRATGEEYDELIEEFMSAVKQFYGEKVLIQFEDFANHNAFDLLEKYSKSHLVFNDDIQGTASVVLAGLLAALKMVGGTLAEQTYLFLGAGEAGTGIAELIALEISKQTNAPIEECRKKVWLVDSKGLIVDSRKGSLQPFKKPWAHEHEPLKTLYDAVQSIKPTVLIGTSGVGRTFTKEIIEAMSSFNERPIIFSLSNPTSHSECTAEQAYTWSQGRSIFASGSPFAPVEYEGKTFVPGQSNNAYIFPGLGLGLVISGAVRVHEDMLLAASKALADQATQDNFEKGSIFPPFTSIRKISAHIAAAVAGKAYELGLATRLPPPSDLVKYAENCMYTPVYRNYR 2.1767 +9-cis-retinal O=C[C@@H](O)[C@H](O)CO MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT 8.3274 +nadh O=C(CO)[C@H](O)[C@H](O)CO MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT 16.5666 +nadh N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPDIAGQDKANPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTKDFESLMDGAKLLKCSEFGDAIIENM 2.8456 +ethanol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPDIAGQDKANPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTGDFEGLMDGAKLLKCSEFGDAIIENM 3.0982 +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAKIKVEGTVVELDGDEMTRVIWKDIKDRLILPYLDVNLDYYDLGIEHRDETDDQVTIDAAHAIQKHHVGVKCATITPDEARVKEFGLKKMWKSPNGTIRNILGGTIFREPIVMSNVPRLVPGWTKPIVVARHAFGDQYKATDFKVPGAGQLTVTFTPDDGSEPIQHVVYNYGEDGGVAQVQYNVNDSIRGFARACFNYGLMRHYPVYLSTKNTILKAYDGQFKDIFAEVFETEYKDRYAEAGLTYEHRLIDDMVASSLKWHGGYIWACKNYDGDVQSDSVAQGFGSLGLMTSVLMTPDGQTVEAEAAHGTVTDHYRRWQKGEKTSTNPIASIFAWTGGLKHRADLDGTPEVRHFAKTLEKVIVDTVEGGQMTKDLAMLIGPDEPWLDTDGFMNALDENLAKALAE 3.1663 +ethanol O=C(CO)[C@H](O)[C@@H](O)CO MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAQVVAVSRTREDLDSLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVATLQPFLEVTKEACDTSFNVNFRAVVQVSQIVARGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTPMGRANWSDPHKAKVMLDRIPLGKFAEVENVVDTILFLLSNRSSMTTGSALPVDGGFLAT 17.5671 +ethanol O=C(O)CC(C(=O)O)C(O)C(=O)O MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHMGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM 3.7271 +ethanol O=C(O)CC[C@@H](O)C(=O)O MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIFAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM 0.0003 +ethanol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT 8.2256 +ethanol OC[C@@H](O)C(O)[C@@H](O)CO MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVALLQPFLEVTKEACDTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT 10.2267 +ethanol O=C(O)CCC(=O)C(=O)O MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFCENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM 0.5607 +ethanol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGRQAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL 2.5707 +ethanol O=C(O)CCC(=O)C(=O)O MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIQNILGGTVFREAIICKNIPRLVSGWVKPIIIGRHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL 0.8857 +ethanol O=C(O)CCC(=O)C(=O)O MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGGHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL 0.9375 +ethanol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MWLYLAVFVGLYYLLHWYRERQVLSHLRDKYVFITGCDSGFGKLLARQLDARGLRVLAACLTEKGAEQLRGQTSDRLETVTLDVTKTESVAAAAQWVKECVRDKGLWGLVNNAGISLPTAPNELLTKQDFVTILDVNLLGVIDVTLSLLPLVRRARGRVVNVSSVMGRVSLFGGGYCISKYGVEAFSDSLRRELSYFGVKVAMIEPGYFKTAVTSKERFLKSFLEIWDRSSPEVKEAYGEKFVADYKKSAEQMEQKCTQDLSLVTNCMEHALIACHPRTRYSAGWDAKLLYLPMSYMPTFLVDAIMYWVSPSPAKAL 2.0624 +ethanol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEATKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAVEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY 0.2669 +1-octanol OCC1(O)OC[C@@H](O)[C@@H](O)[C@H]1O MSPSAVDDAPKATGAAISVKPNIGVFTNPKHDLWISEAEPSADAVKSGADLKPGEVTIAVRSTGICGSDVHFWHAGCIGPMIVEGDHILGHESAGEVIAVHPTVSSLQIGDRVAIEPNIICNACEPCLTGRYNGCEKVEFLSTPPVPGLLRRYVNHPAVWCHKIGNMSWENGALLEPLSVALAGMQRAKVQLGDPVLVCGAGPIGLVSMLCAAAAGACPLVITDISESRLAFAKEICPRVTTHRIEIGKSAEETAKSIVSSFGGVEPAVTLECTGVESSIAAAIWASKFGGKVFVIGVGKNEISIPFMRASVREVDIQLQYRYSNTWPRAIRLIESGVIDLSKFVTHRFPLEDAVKAFETSADPKSGAIKVMIQSLD 0.0539 +1-octanol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MNILLFGKTGQVGWELQRSLAPVGNLIALDVHSKEFCGDFSNPKGVAETVRKLRPDVIVNAAAHTAVDKAESEPELAQLLNATSVEAIAKAANETGAWVVHYSTDYVFPGTGDIPWQETDATSPLNVYGKTKLAGEKALQDNCPKHLIFRTSWVYAGKGNNFAKTMLRLAKERQTLSVINDQYGAPTGAELLADCTAHAIRVALNKPEVAGLYHLVAGGTTTWHDYAALVFDEARKAGITLALTELNAVPTSAYPTPASRPGNSRLNTEKFQRNFDLILPQWELGVKRMLTEMFTTTTI 19.0931 +1-octanol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRLLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM 0.2358 +1-octanol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRNLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM 0.5158 +4-oxoretinal N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MQFNVAIMTKRTFGVIGLAVMGENLALNVESRGFPIAVFNRTPNKTEKFMAERAVGKDIKAAYTVEEFVQLLERPRKILVMVKAGGPVDAVINELKPLLEEGDMIIDGGNSLYEDTERRTKDLEATGLGFVGMGVSGGEEGALLGPSLMPGGTPAAYKELEPILTKIAAQVEDPDNPACVTFIGPGGAGHYVKMVHNGIEYGDMQLIAEAYDILKNGLGLSNEQLHEVFGQWNQTDELNSFLIEISTDIFAKKDPETGGHLIDYILDAAGQKGTGRWTVMSGLELGVPIPTIYAAVNARVMSSLKEERVAASGQLSGPSKTFSGDVEAWIPKVRDALYCSKMCSYAQGMALIAKASQEFGYDVNLPEIARIWKGGCIIRAGFLDKIKKAFKDNPQLPNLLLAPEFKQSILDRQGPWREVLMLANEMGIAVPAFSSSLDYFDSYRRAVLPQNLTQAQRDYFGAHTYERTDKPRGEFFHTEWLD 10.6899 +indole-3-ethanol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKSHIGLIGLAVMGQNLALNIARKGYKVSVYDIIAQRTEEFVKNRVTNEEIEPHYDIESFVKSLERPRKIILMVKAGKPVDDTISQLLPHLEPGDLIIDGGNSHYMDTERRFKELSEKGILFLGMGVSGGEYGALHGPSLMPGGSREAYNLVEEILLEIAAKTEDGPCCTYVGERSAGHFVKMVHNGIEYAIMQAIAEVYHIMRDVLSLSSEEMSSIFEEWNRGELSSFLVEITYKILRKKDEETGKPMVDVILDKAEQKGTGKWTSQAALDLGIPTPSINLAVVERVISHFKDIRTRLSKLYNKRRSATQGSEEFLRDLRNSLFFAMFMAFSQGMWLIAEASKEFGYGVSLSEVLRIWKGGCIIRAKLIDTLRRYISNENAYLLENEEVMNLLKGKIDSLKNILKASIENEIPVPVLSSSYNYFMSLTEERLPANLIQAQRDFFGAHTFERVDREGVFHINWEEGEIG 18.4159 +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAHVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY 0.0209 +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKESIAEKDADWRKATENGFKVGTYEELIPQADLVINLTPDKVHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG 0.8380 +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKEAIAEKQASWRKATENGFKVGTYEELIPQADLVINLTPDKQHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG 0.8821 +nad+ O=C(O)CCC(=O)C(=O)O MAKVSLEKDKIKFLLVEGVHQKALESLRAAGYTNIEFHKGALDDEQLKESIRDAHFIGLRSRTHLTEDVINAAEKLVAIGCFCIGTNQVDLDAAAKRGIPVFNAPFSNTRSVAELVIGELLLLLRGVPEANAKAHRGVWNALAAGSFEARGKKLGIIGYGHIGTQLGILAESLGMYVYFYDIENKLPLGNATQVQHLSDLLNMSDVVSLHVPENPSTKNMMGAKEISLMKPGSLLINASRGTVVDIPALCDALASKHLAGAAIDVFPTEPATNSDPFTSPLCEFDNVLLTPHIGGSTQEAQENIGLEVAGKLIKYSDNGSTLSAVNFPEVSLPLHGGRRLMHIHENRPGVLTALNKIFAEQGVNIAAQYLQTSAQMGYVVIDIEADEDVAEKALQAMKAIPGTIRARLLY 0.0308 +nad+ O=C(O)CCC(=O)C(=O)O MAKVSLEKDKIKFLLVEGVHQKALESLRAAGYTNIEFHKGALDDEQLKESIRDAHFIGLRSRTHLTEDVINAAEKLVAIGCFCIGTNQVDLDAAAKRGIPVFNAPFSNTRSVAELVIGELLLLLRGVPEANAKAHRGVGNKLAAGSFEARGKKLGIIGYGHIGTQLGILAESLGMYVYFYDIENKLPLGNATQVQHLSDLLNMSDVVSLHVPENPSTKNMMGAKEISLMKPGSLLINASRGTVVDIPALCDALASKHLAGAAIDVFPTEPATNSDPFTSPLCEFDNVLLTPHIGGSTQEAQENIGLEVAGKLIKYSDNGSTLSAVNFPEVSLPLHGGRRLMHIHENRPGVLTALNKIFAEQGVNIAAQYLQTSAQMGYVVIDIEADEDVAEKALQAMKAIPGTIRARLLY 0.0441 +nad+ OC1OC[C@H](O)[C@H](O)[C@H]1O MALRWGIVSAGLISSDFTTVLRLLPRSEHQVVAVAARDLSRAKEFARKHDIPKAYGSYEELAKDPNVEVAYIGTQHPQHKATVLLCLAAGKAVLCEKPMGVNAAEVREMVAEARSRGLFLMEAIWTRFFPAVEALRSVLAQETLGDLRVVQANFGKSIANVPRSVDWAQAGGSLLDLGIYCLQFISMVYGGQKPEKISAVGRRYETGVDDTVSVLLQYPGGVQGSFTCSITSQLSNTVSVSGTKGMAQILDPCWCPTELVVKGEHKEFPLPSAPGEEFNYTNGMGMCYEAKHVRECLKKGLKESPMITLAESELLADILEEVRKAIGVTFPQDKC 17.4557 +nad+ OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O MALRWGIVSAGLISSDFTTVLRLLPRSEHQVVAVAARDLSRAKEFARKHDIPKAYGSYEELAKDPNVEVAYIGTQHPQHKATVLLCLAAGKAVLCEKPMGVNAAEVREMVAEARSRGLFLMEAIWTRFFPAVEALRSVLAQETLGDLRVVQANFGKSIANVPRSVDWAQAGGSLLDLGIYCLQFISMVYGGQKPEKISAVGRRYETGVDDTVSVLLQYPGGVQGSFTCSITSQLSNTVSVSGTKGMAQILDPCWCPTELVVKGEHKEFPLPSAPGEEFNYTNGMGMCYEAKHVRECLKKGLKESPMITLAESELLADILEEVRKAIGVTFPQDKC 13.1314 +nad+ COc1cc(C)ccc1O MSKTQEFRPLTLPPKLSLSDFNEFIQDIIRIVGSENVEVISSKDQIVDGSYMKPTHTHDPHHVMDQDYFLASAIVAPRNVADVQSIVGLANKFSFPLWPISIGRNSGYGGAAPRVSGSVVLDMGKNMNRVLEVNVEGAYCVVEPGVTYHDLHNYLEANNLRDKLWLDVPDLGGGSVLGNAVERGVGYTPYGDHWMMHSGMEVVLANGELLRTGMGALPDPKRPETMGLKPEDQPWSKIAHLFPYGFGPYIDGLFSQSNMGIVTKIGIWLMPNPRGYQSYLITLPKDGDLKQAVDIIRPLRLGMALQNVPTIRHILLDAAVLGDKRSYSSRTEPLSDEELDKIAKQLNLGRWNFYGALYGPEPIRRVLWETIKDAFSAIPGVKFYFPEDTPENSVLRVRDKTMQGIPTYDELKWIDWLPNGAHLFFSPIAKVSGEDAMMQYAVTKKRCQEAGLDFIGTFTVGMREMHHIVCIVFNKKDLIQKRKVQWLMRTLIDDCAANGWGGYRTHLAFMDQIMETYNWNNSSFLRFNEVLKNAVDPNGIIAPGKSGVWPSQYSHVTWKL 0.1659 +nad+ OC1OC[C@@H](O)[C@H](O)[C@H]1O MASGNPYTLKWGIMATGGIAETFCKDLLCNPAIRGADDVRHEIVAVASSSSSKRAEEFLQRIDGAFDAKTYGSYPELVADPNVDIVYVATPHSHHFQNTMLALEAGKNVLCEKAFTVTAAQARKLVETAKAKKLFLMEAVWTRYFPLSIKIRELIAAGEIGTVFRTIADLSINANSEQGQALKFADSHRMVNPDLAGGATLDLGVYPLTWVFQTLYHLQPEEDKEAPTVVASSNKYTTGADENTAIICSFPRHNSIGIASTTMRADTDPEKDTIPAVRIQGSKGEIQVFFPTYRPLKYKVVKTNGEAQTVDCPIPGDPARKGSGHGMFWEADECARCLRDGKLESATLPWKESIVIMETMEEALRQGGVTYPELITTDVYDPKSPLNTGNQ 9.5050 +nad+ O=O MSQNLFNVEDYRKLRQKRLPKMVYDYLEGGAEDEYGVKHNRDVFQQWRFKPKRLVDVSRRSLQAEVLGKRQSMPLLIGPTALNGALWPKGDLALARAATKAGIPFVLSTASNMSIEDLARQCDGDLWFQLYVIHREIAQGMVLKALHTGYTTLVLTTDVAVNGYRERDLHNRFKIPMSYSAKVVLDGCLHPRWSLDFVRHGMPQLANFVSSQTSSLEMQAALMSRQMDASFNWEALRWLRDLWPHKLLVKGLLSAEDADRCIAEGADGVILSNHGGRQLDCAISPMEVLAQSVAKTGKPVLIDSGFRRGSDIVKALALGAEAVLLGRATLYGLAARGETGVDEVLTLLKADIDRTLAQIGCPDITSLSPDYLQNEGVTNTAPVDHLIGKGTHA 0.5053 +methanol COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDLMRPMDITDPHK 6.4330 +methanol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MPSNCRRFEGKVAIVTAATKGIGLAIAERLLDEGASVVIGSRNQKNVDEAIEYLKNKGLTKVAGIAGHIASTDDQKKLVDFTLQKFGKINILVNNHGINPAFGHILEVSDQVWDKLFEVNVKAGFQMTKLVHPHIAKEGGGAIIFNASYSAYKSPPGIAAYGVTKTTLVGLTRALAMGLAKDNIRVNGIAPGVIKTKMSQVLWDGGEDAEKELTDIQEIALGRLGVPDDCAGTVAYLASDDSSYITGEMIIIAGGVQARL 8.1872 +methanol COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHALEHEDYDMMRPMDITDPHK 12.5349 +methanol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MGIMEAERKTTGWAARDPSGILSPYTYTLRETGPEDVNIRIICCGICHTDLHQTKNDLGMSNYPMVPGHEVVGEVVEVGSDVSKFTVGDIVGVGCLVGCCGGCSPCERDLEQYCPKKIWSYNDVYINGQPTQGGFAKATVVHQKFVVKIPEGMAVEQAAPLLCAGVTVYSPLSHFGLKQPGLRGGILGLGGVGHMGVKIAKAMGHHVTVISSSNKKREEALQDLGADDYVIGSDQAKMSELADSLDYVIDTVPVHHALEPYLSLLKLDGKLILMGVINNPLQFLTPLLMLGRKVITGSFIGSMKETEEMLEFCKEKGLSSIIEVVKMDYVNTAFERLEKNDVRYRFVVDVEGSNLDA 17.3508 +glycol COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEESEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGEFIQVGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPEYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTGAPKVGTTEIWSIINPGRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEEGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDRHK 8.8122 +glycol COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEESEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGEFIQVGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPEYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTGAPKVGTTEIWSIINPGRGIHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEEGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDRHK 8.7305 +glycol O=C/C=C/c1ccc(O)cc1 MVDQNKAFGWAANDESGVLSPFHFSRRENGENDVTVKILFCGVCHSDLHTIKNHWGFSRYPIIPGHEIVGIATKVGKNVTKFKEGDRVGVGVIIGSCQSCESCNQDLENYCPKVVFTYNSRSSDGTSRNQGGYSDVIVVDHRFVLSIPDGLPSDSGAPLLCAGITVYSPMKYYGMTKESGKRLGVNGLGGLGHIAVKIGKAFGLRVTVISRSSEKEREAIDRLGADSFLVTTDSQKMKEAVGTMDFIIDTVSAEHALLPLFSLLKVNGKLVALGLPEKPLDLPIFSLVLGRKMVGGSQIGGMKETQEMLEFCAKHKIVSDIELIKMSDINSAMDRLAKSDVRYRFVIDVANSLLPESSAEILTEQVDHGVSITSRF 78.1644 +glycol COc1ccccc1O MNTDRRTLLKLTAGLLLSPLARGQASFPEPPVLKSREGLLEVRLKAAPTPVTVAGREARLWTYGGSFPGPTLRVRPGDTVRLELENLLPESTNLHWHGLPISPKVDDPFLEIPPRETWSYVFTVPQDLAGTFWYHPHLHGRVAPQLFAGLAGAIVVESPVDGIPELREAEEHLLVLKDLELASGRPAAHTPMDWINGKEGNLLLVNGASRPTLRASKATLRLRLLNASNARYYRLQLEGHPLYLIASDGGFLEEPYEVPELLLAPGERAEVLVRFQKEGAFRLLALPYDRGVHMMGGMEHMGHGGMAMGTSQRPQTLLTLVAPPRPKPLPLPKALAKLPALSPNQARVTRRITFTEDMMAGRFFINGKTFDHRRVDFRGRVGDLEVWELENQGDMDHPFHLHTHPFQVLSVNGKAFPYRALKDVVNLKAKEVVRLLVPLKDLPGKTVFHCHIVEHDDRGMMGVLEVG 0.1800 +glycol COc1ccccc1O MNTDRRTLLKLTAGLLLSPLARGQASFPEPPVLKSREGLLEVRLKAAPTPVTVAGREARLWTYGGSFPGPTLRVRPGDTVRLELENLLPESTNLHWHGLPISPKVEDPFLEIPPRETWSYVFTVPQDLAGTFWYHPHLHGRVAPQLFAGLAGAIVVESPVDGIPELREAEEHLLVLKDLELASGRPAAHTPMDWINGKEGNLLLVNGASRPTLRASKATLRLRLLNASNARYYRLQLEGHPLYLIASDGGFLEEPYEVPELLLAPGERAEVLVRFQKEGAFRLLALPYDRGVHMMGGMEHMGHGGMAMGTSQRPQTLLTLVAPPRPKPLPLPKALAKLPALSPNQARVTRRITFTEDMMAGRFFINGKTFDHRRVDFRGRVGDLEVWELENQGDMDHPFHLHTHPFQVLSVNGKAFPYRALKDVVNLKAKEVVRLLVPLKDLPGKTVFHCHIVEHEDRGMMGVLEVG 0.1932 +glycol COc1cc(/C=C/C=O)ccc1O MGKVLEKEAFGLAAKDESGILSPFSFSRRATGEKDVRFKVLFCGICHTDLSMAKNEWGLTTYPLVPGHEIVGVVTEVGAKVKKFNAGDKVGVGYMAGSCRSCDSCNDGDENYCPKMILTSGAKNFDDTMTHGGYSDHMVCAEDFIIRIPDNLPLDGAAPLLCAGVTVYSPMKYHGLDKPGMHIGVVGLGGLGHVAVKFAKAMGTKVTVISTSERKRDEAVTRLGADAFLVSRDPKQMKDAMGTMDGIIDTVSATHPLLPLLGLLKNKGKLVMVGAPAEPLELPVFPLIFGRKMVVGSMVGGIKETQEMVDLAGKHNITADIELISADYVNTAMERLAKADVKYRFVIDVANTMKPTP 4.3854 +glycol CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MNLEKFVDELPIPEVAEPVKKNPRQTYYEIAMEEVFLKVHSDLPPTKLWTYNGGLPGPTIKANRNEKVKVKWMNKLPLKHFLPVDHTIHAGHHDEPEVKTVVHLHGGVTPASSDGYPEAWFSRDFEATGPFFEREVYEYPNHQQACTLWYHDHAMALTRLNVYAGLAGFYLISDAFEKSLELPKDEYDIPLMIMDRTFQEDGALFYPSRPNNTPEDSDLPDPSIVPFFCGETILVNGKVWPYLEVEPRKYRFRILNASNTRTYELHLDNDATILQIGSDGGFLPRPVHHQSFSIAPAERFDVIIDFSAYENQTIVLKNKAGCGQEVNPETDANIMQFKVTRPLKGRAAKTLRPIFKPLPPLRPSRADNERTLTLTGTQDKYGRPIWLLDNQFWNDPVTENPRLGSVEVWNIVNPTRLTHPIHLHLVQFRVIDRRPFDTDIYQSTGEIVYTGPNEAPPLHEQGYKDTIQAHAGEVIRIIARFVPYSGRYVWHCHILEHEDYDMMRPMDIIQ 385.2345 +16-hydroxyhexadecanoic acid COc1ccccc1O MNTDRRTLLKLTAGLLLSPLARGQASFPEPPVLKSREGLLEVRLKAAPTPVTVAGREARLWTYGGSFPGPTLRVRPGDTVRLELENLLPESTNLHWHGLPISPKVDDPFLEIPPRETWSYVFTVPQDLAGTFWYHPHLHGRVAPQLFAGLAGAIVVESPVDGIPELREAEEHLLVLKDLELASGRPAAHTPMDWINGKEGNLLLVNGASRPTLRASKATLRLRLLNASNARYYRLQLEGHPLYLIASDGGFLEEPYEVPELLLAPGERAEVLVRFQKEGAFRLLALPYDRGVHMMGGMEHMGHGGMAMGTSQRPQTLLTLVAPPRPKPLPLPKALAKLPALSPNQARVTRRITFTEDMMAGRFFINGKTFDHRRVDFRGRVGDLEVWELENQGDMDHPFHLHTHPFQVLSVNGKAFPYRALKDVVNLKAKEVVRLLVPLKDLPGKTVFHCHIVEHEDRGAMGVLEVG 0.1790 +16-hydroxyhexadecanoic acid N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MNNFNLHTPTRILFGKGAIAGLREQIPHDARVLITYGGGSVKKTGVLDQVLDALKGMDVLEFGGIEPNPAYETLMNAVKLVREQKVTFLLAVGGGSVLDGTKFIAAAANYPENIDPWHILQTGGKEIKSAIPMGCVLTLPATGSESNAGAVISRKTTGDKQAFHSAHVQPVFAVLDPVYTYTLPPRQVANGVVDAFVHTVEQYVTKPVDAKIQDRFAEGILLTLIEDGPKALKEPENYDVRANVMWAATQALNGLIGAGVPQDWATHMLGHELTAMHGLDHAQTLAIVLPALWNEKRDTKRAKLLQYAERVWNITEGSDDERIDAAIAATRNFFEQLGVPTHLSDYGLDGSSIPALLKKLEEHGMTQLGENHDITLDVSRRIYEAAR 0.0066 +16-hydroxyhexadecanoic acid O=Cc1ccc([N+](=O)[O-])cc1 MAASCVLLHTGQKMPLIGLGTWKSEPGQVKAAIKYALTVGYRHIDCAAIYGNELEIGEALQETVGPGKAVPREELFVTSKLWNTKHHPEDVEPALRKTLADLQLEYLDLYLMHWPYAFERGDNPFPKNADGTIRYDATHYKDTWKALEALVAKGLVRALGLSNFSSRQIDDVLSVASVRPAVLQVECHPYLAQNELIAHCQARGLEVTAYSPLGSSDRAWRDPNEPVLLEEPVVQALAEKYNRSPAQILLRWQVQRKVICIPKSVTPSRILQNIQVFDFTFSPEEMKQLDALNKNLRFIVPMLTVDGKRVPRDAGHPLYPFNDPY 10.2673 +16-hydroxyhexadecanoic acid OC/C=C/c1ccccc1 MSTVSAYAATSATEPLTKTTITRRAVGPHDVAFDIHFAGICHSDIHTVKAEWGVPNYPVVPGHEIAGVVTEVGSEVTKYKVGDRVGVGCFVDSCRECDNCKAGLEQYCTGTGMVGTYNAIDRDGTPTHGGYSGAIVVDENYVLRIPDSLPLDAAAPLLCAGITTYSPLRHWNAGPGKKVAVIGLGGLGHVAVKLAKAMGADVTVLSQSLKKMEDGLRLGASAYYATSDPETFDKLAGSFDLILNTVSANLDLGAYLGLLKLDGALVELGLPEHPMEVPAFPLLAQRRNLTGSMIGGIPETQEMLDFCAEHDVRPEIEIITPDYINEAYERVLASDVRYRFVIDTASLRS 7.7034 +16-hydroxyhexadecanoic acid N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MADYLISGGTSYVPDDGLTAQQLFNCGDGLTYNDFLILPGYIDFTADQVDLTSALTKKITLKTPLVSSPMDTVTEAGMAIAMALTGGIGFIHHNCTPEFQANEVRKVKKYEQGFITDPVVLSPKDRVRDVFEAKARHGFCGIPITDTGRMGSRLVGIISSRDIDFLKEEEHDCFLEEIMTKREDLVVAPAGITLKEANEILQRSKKGKLPIVNEDDELVAIIARTDLKKNRDYPLASKDAKKQLLCGAAIGTHEDDKYRLDLLAQAGVDVVVLDSSQGNSIFQINMIKYIKDKYPNLQVIGGNVVTAAQAKNLIDAGVDALRVGMGSGSICITQEVLACGRPQATAVYKVSEYARRFGVPVIADGGIQNVGHIAKALALGASTVMMGSLLAATTEAPGEYFFSDGIRLKKYRGMGSLDAMDKHLSSQNRYFSEADKIKVAQGVSGAVQDKGSIHKFVPYLIAGIQHSCQDIGAKSLTQVRAMMYSGELKFEKRTSSAQVEGGVHSLHSYEKRLF 0.8168 +16-hydroxyhexadecanoic acid COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O MGALDRRGFNRRVLLGGAAVATSLSLAPEARSDAGPAQAAPGGEVRRIKLYAERLADGQMGYGLEKGRATIPGPLIELNEGDTLHIEFENTMDVRASLHVHGLDYEVSSDGTTLNKSDVEPGGTRTYTWRTHAPGRRSDGTWRAGSAGYWHYHDHVVGTEHGTGGIRKGLYGPVIVRRKGDVLPDATHTIVFNDMLINNRPAHSGPNFEATVGDRVEFVMITHGEYYHTFHMHGHRWADNRTGMLTGPDDPSQVVDNKIVGPADSFGFQVIAGEGVGAGAWMYHCHVQSHSDMGAVGLFLVKKTDGTIPGYEPHEHSGQRAEHHH 128.2461 +benzyl alcohol O MAAVRDYKTALEFAKSLPRLDGLSVQELMDSKTRGGLTYNDFLVLPGLVDFPSSEVSLQTKLTRNITLNTPFVSSPMDTVTESEMAIFMALLGGIGFIHHNCTPEDQADMVRRVKNYENGFINNPIVISPTTTVGEAKSMKERFGFSGFPVTEDGKRNGKLMGIVTSRDIQFVEDNSLLVQDVMTKNPVTGAQGITLSEGNEILKKIKKGKLLIVDDNGNLVSMLSRTDLMKNQNYPLASKSATTKQLLCGAAIGTIDADKERLRLLVEAGLDVVILDSSQGNSIFQLNMIKWIKETFPDLEIIAGNVATREQAANLIAAGADGLRIGMGSGSICITQEVMACGRPQGTAVYNVCEFANQFGIPCMADGGVQNIGHITKALALGSSTVMMGGMLAGTTESPGEYFYQDGKRLKAYRGMGSIDAMQKTGTKGNASTSRYFSESDSVLVAQGVSGAVVDKGSIKKFIPYLYNGLQHSCQDIGYKSLTLLKENVQSGKVRFEFRTASAQLEGGVHNLHSYEKRLHN 1.6387 +benzyl alcohol COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O MGALDRRGFNRRVLLGGAAVATSLSLAPEARSDAGPAQAAPGGEVRRIKLYAERLADGQMGYGLEKGRATIPGPLIELNEGDTLHIEFENTMDVRASLHVHGLDYEVSSDGTTLNKSDVEPGGTRTYTWRTHAPGRRSDGTWRAGSAGYWHYHDHVVGTEHGTGGIRKGLYGPVIVRRKGDVLPDATHTIVFNDMLINNRPAHSGPNFEATVGDRVEFVMITHGEYYHTFHMHGHRWADNRTGMLTGPDDPSQVVDNKIVGPADSFGFQVIAGEGVGAGAWMYHCHVQSHSDGGLVGLFLVKKTDGTIPGYEPHEHSGQRAEHHH 129.1077 +benzyl alcohol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MADGWDAEKIFNTTVFGFTYDDLILMPGHIDFGVNDVDLSTRITRNLHVRTPIVSSPMDTVTEHRMAIGCALMGGMGVIHNNMETARQVAEVQKVKRYENGFILDPFVLRPSDSVADVYRIKEKYGYSSVPITDTGMLGGKLLGIVTSRDIDFLTDVHTPLSEVMTSDLVVGHEPVQLAEANELLRESKKGKLPIVNDNFELVALISRNDLKKNREFPLASKDSNKQLLVGAAVSTKPHDIERAKALQEAGADVLVVDSSQGDSIYQVDLVKRLKAAFPELQIIGGNVVTARQAKSLIDAGVDGLRIGMGSGSICTTQVVCAVGRAQATAVYHVCKYAREHGDVPCIADGGIQNSGHVMKALALGANAVMMGSMLAGTEEAPGEYYFHNGVRVKTYRGMGSLDAMRAGTRRTASPPARGLRSPEASPSTAASSGGASRASALSEASPSAKSEASRTSTSTGSAARYFAENQTIRVAQGVSGCVVDKGTVMQLIPYVIQGVKHGMQDIGARTLRDLHAQLVGGELRFDVRSGAAQREGDVHDLHSFERKLYA 0.8162 +benzyl alcohol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MGTKNIGKGLTFEDILLVPNYSEVLPREVSLETKLTKNVSLKIPLISSAMDTVTEHLMAVGMARLGGIGIIHKNMDMESQVNEVLKVKNWISNLEKNESTPDQNLDKESTDGKDTKSNNNIDAYSNENLDNKGRLRVGAAIGVNEIERAKLLVEAGVDVIVLDSAHGHSLNIIRTLKEIKSKMNIDVIVGNVVTEEATKELIENGADGIKVGIGPGSICTTRIVAGVGVPQITAIEKCSSVASKFGIPIIADGGIRYSGDIGKALAVGASSVMIGSILAGTEESPGEKELIGDTVYKYYRGMGSVGAMKSGSGDRYFQEKRPENKMVPEGIEGRVKYKGEMEGVVYQLVGGLRSCMGYLGSASIEELWKKSSYVEITTSGLRESHVHDVEIVKEVMNYSK 2.4579 +benzyl alcohol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MLRIAKEALTFDDVLLVPAHSTVLPNTADLSTQLTKTIRLNIPMLSAAMDTVTEARLAIALAQEGGIGFIHKNMSIERQAEEVRRVKKHESGVVTDPQTVLPTTTLREVKELTERNGFAGYPVVTEENELVGIITGRDVRFVTDLNQPVSVYMTPKERLVTVREGEAREVVLAKMHEKRVEKALVVDDEFHLIGMITVKDFQKAERKPNACKDEQGRLRVGAAVGAGAGNEERVDALVAAGVDVLLIDSSHGHSEGVLQRIRETRAKYPDLQIIGGNVATAAGARALAEAGCSAVKVGIGPGSICTTRIVTGVGVPQITAVADAVEALEGTGIPVIADGGIRFSGDIAKAIAAGASAVMVGSMLAGTEESPGEIELYQGRSYKSYRGMGSLGAMSKGSSDRYFQSDNAADKLVPEGIEGRVAYKGRLKEIIHQQMGGLRSCMGLTGCGTIDELRTKAEFVRISGAGIQESHVHDVTITKESPNYRLGS 3.7573 +methanol C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY 0.2046 +ethanol [Cu+2] MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGLTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVFHYPNQQRGAILWYHDHAHALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTTNEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDPHK None +ethanol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MKVIVLGSSHGGYEAVEELLNLHPDAEIQWYEKGDFISFLSCGMQLYLEGKVKDVNSVRYMTGEKMESRGVNVFSNTEITAIQPKEHQVTVKDLVSGEERVENYDKLIISPGAVPFELDIPGKDLDNIYLMRGRQWAIKLKQKTVDPEVNNVVVIGSGYIGIEAAEAFAKAGKKVTVIDILDRPLGVYLDKEFTDVLTEEMEANNITIATGETVERYEGDGRVQKIVTDKNAYDADLVVVAVGVRPNTAWLKGTLELHPNGLIKTDEYMRTSEPDVFAVGDATLIKYNPADTEVNIALATNAMKQGRFAVKNLEEPVKPFPGVQGSSGLAVFDYKFASTGINEVMAQKLGKETKAVTVVEDYLMDFNPDKQKAWFKLVYDPETTQILGAQLMSKADLTANINAISLAIQAKMTIEDLAYADFFFQPAFDKPWNIINTAALEAVKQER 0.8698 +ethanol C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY 0.2407 +ethanol CC1(C)[C@H]2CC[C@]1(C)C(=O)C2=O MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY 1.2883 +ethanol O=CC(O)CO MASHLELNNGTKMPTLGLGTWKSPPGQVTEAVKVAIDMGYRHIDCAQVYQNEKEVGVALQEKLKEQVVKRQDLFIVSKLWCTFHDQSMVKGACQKTLSDLQLDYLDLYLIHWPTGFKPGPDYFPLDASGNVIPSDTDFVDTWTAMEQLVDEGLVKAIGVSNFNPLQIERILNKPGLKYKPAVNQIECHPYLTQEKLIEYCHCKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKEIAAKYNKTTAQVLIRFPIQRNLVVIPKSVTPARIAENFKVFDFELSNEDMATLLSYNRNWRVCALMSCAKHKDYPFHAEV 3.5229 +ethanol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF 2.2781 +ethanol OO MGFSPLISCSAMGALILSCLLLQASNSNAQLRPDFYFLTCPSVFNIIGDIIVDELRTDPRIAASLLRLHFHDCFVRGCDASILLDNSTSFRTEKDAAPNANSARGFGVIDRMKTSLERACPRTVSCADVLTIASQISVLLSGGPWWPVPLGRRDSVEAFFDLANTALPSPFFTLAQLKKAFADVGLNRPSDLVALSGGHTFGRAQCQFVTPRLYNFNGTNRPDPTLDPTYLVQLRALCPQNGNGTVLVNFDVVTPNTFDRQYYTNLRNGKGLIQSDQELFSTPGADTIPLVNLYSSNTFAFFGAFVDAMIRMGNLRPLTGTQGEIRQNCRVVNSRIRGMENDDGVVSSI 104.7950 +ethanol N[C@@H](Cc1c[nH]c2ccc(F)cc12)C(=O)O MPVDKNLRDLEPGIHTDLEGRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQAQTSELWLKLLAHELRAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVLETLTPSEYMGFRDVLGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAGQARLREVLEAPSLYEEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPVFERIYENTDRYWREYSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTGGSSGVGFLQQALALTFFPELFDVRTSVGVDNRPPQGSADAGKR 0.6466 +ethanol NC(Cc1c[nH]c2cc(F)ccc12)C(=O)O MPVDKNLRDLEPGIHTDLEGRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQSQTSELWLKLLAHELRAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVLETLTPSEYMGFRDVLGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAGQARLREVLEAPSLYEEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPVFERIYENTDRYWREYSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTGGSSGVGFLQQALALTFFPELFDVRTSVGVDNRPPQGSADAGKR 4.0949 +ethanol N[C@@H](Cc1c[nH]c2ccc(F)cc12)C(=O)O MPVDKNLRDLEPGIHTDLEGRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQSQTSELWLKLLAHELRAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVLETLTPSEYMGFRDVLGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAGQARLREVLEAPSLYEEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPVFERIYENTDRYWREYSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTGGSSGVGFLQQALALTFFPELFDVRTSVGVDNRPPQGSADAGKR 0.6541 +ethanol O=C[C@H](O)CO MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF 3.6330 +1-octanol Oc1ccccc1O MKKGVLRPGHIQLRVLNLESALAHYRDLLGLIEVDRDDFGRVYLKAWTEVDKFSLVLREADEPGMDFMGFKVVDEDALRQLERDLMAYGCAVEQLPAGELNSCGRRVRFQAPSGHHFELYADKEYTGKWGVNEVNPEAWPRDLKGMAAVRFDHALMYGDELPATYDLFTKVLGFYLAEQVLDENGTRVAQFLSLSTKAHDVAFIHHPEKGRLHHVSFHLETWEDVLRAADLISMTDTSIDIGPTRHGLTHGKTIFFFDPSGNRNEVFCGGDYNYPDHKPVTWTTDQLGKAIFYHDRILNERFMTVLT 3.1043 +12-hydroxydodecanoic acid O=CC=O MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF 1.6890 +nadh O=CC(=O)c1ccc(Cl)cc1 MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF 0.4373 +trans-4-methylcyclohexanol N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MYDHFNSPSIDILYDYGPFLKKCEMTGGIGSYSAGTPTPRVAIVGAGISGLVAATELLRAGVKDVVLYESRDRIGGRVWSQVFDQTRPRYIAEMGAMAFPPSATGLFHYLKKFGISTSTTFPDPGVVDTELHYRGKRYHWPAGKKPPELFRRVYEGWQSLLSEGYLLEGGSLVAPLDITAMLKSGRLEEAAIAWQGWLNVFRDCSFYNAIVCIFTGRHPPGGDRWARPEDFELFGSLGIGSGGFLPVFQAGFTEILRMVINGYQSDQRLIPDGISSLAARLADQSFDGKALRDRVCFSRVGRISREAEKIIIQTEAGEQRVFDRVIVTSSNRAMQMIHCLTDSESFLSRDVARAVRETHLTGSSKLFILTRTKFWIKNKLPTTIQSDGLVRGVYCLDYQPDEPEGHGVVLLSYTWEDDAQKMLAMPDKKTRCQVLVDDLAAIHPTFASYLLPVDGDYERYVLHHDWLTDPHSAGAFKLNYPGEDVYSQRLFFQPMTANSPNKDTGLYLAGCSCSFAGGWIEGAVQTALNSACAVLRSTGGQLSKGNPLDCINASYRY 0.5304 +2-butanol NCCS(=O)(=O)O MSERLSITPLGPYIGAQISGADLTRPLSDNQFEQLYHAVLRHQVVFLRDQAITPQQQRALAQRFGELHIHPVYPHAEGVDEIIVLDTHNDNPPDNDNWHTDVTFIETPPAGAILAAKELPSTGGDTLWTSGIAAYEALSVPFRQLLSGLRAEHDFRKSFPEYKYRKTEEEHQRWREAVAKNPPLLHPVVRTHPVSGKQALFVNEGFTTRIVDVSEKESEALLSFLFAHITKPEFQVRWRWQPNDIAIFDNRVTQHYANADYLPQRRIMHRATILGDKPFYRAG 3.5008 +2-pentanol CCCCCS(=O)(=O)[O-] MSERLSITPLGPYIGAQISGADLTRPLSDNQFEQLYHAVLRHQVVFLRDQAITPQQQRALAQRFGELHIHPVYPHAEGVDEIIVLDTHNDNPPDNDNWHTDVTFIETPPAGAILAAKELPSTGGDTLWTSGIAAYEALSVPFRQLLSGLRAEHDFRKAFPEYKYRKTEEEHQRWREAVAKNPPLLHPVVRTHPVSGKQALFVNEGFTTRIVDVSEKESEALLSFLFAHITKPEFQVRWRWQPNDIAIWDNRVTQHYANADYLPQRRIMHRATILGDKPFYRAG 3.2493 +heptan-2-ol CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C=O)C(C)(C)CCC1 MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF 0.0884 +amp N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MGKKVAIIGAGVSGLASIRSCLEEGLEPTCFEKSNDIGGLWKFSDHAEEGRASIYKSVFSNSSKEMMCFPDFPFPDDFPNFMHNSKIQEYIIAFAKEKNLLKYIQFKTFVSSVNKHPDFATTGQWDVTTERDGKKESAVFDAVMVCSGHHVYLNLPKESFPGLNHFKGKCFHSRDYKEPGVFNGKRVLVVGLGNSGCDIATELSRTAEQVMISSRSGSWVMSRVWDNGYPWDMLLVTRFGTFLKNNLPTAISDWLYVKQMNARFKHENYGLMPLNGVLRKEPVFNDELPASILCGIVSVKPNVKEFTETSAIFEDGTIFEGIDCVIFATGYSFAYPFLDESIIKSRNNEIILFKGVFPPLLEKSTIAVIGFVQSLGAAIPTVDLQSRWAAQVIKGTCTLPSMEDMMNDINEKMEKKRKWFGKSETIQTDYIVYMDELSSFIGAKPNIPWLFLTDPKLAMEVYFGPCSPYQFRLVGPGQWPGARNAILTQWDRSLKPMQTRVVGRLQKPCFFFHWLKLFAIPILLIAVFLVLT 0.6879 +nad+ CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1 MGKKVAIIGAGVSGLASIRSCLEEGLEPTCFEKSNDIGGLWKFSDHAEEGRASIYKSVFSNSSKEMMCFPDFPFPDDFPNFMHNSKIQEYIIAFAKEKNLLKYIQFKTFVSSVNKHPDFATTGQWDVTTERDGKKESAVFDAVMVCSGHHVYPNLPKESFPGLNHFKGKCFHSRDYKEPGVFNGKRVLVVGLGNSGCDIATELSRTAEQVMISSRSGSWVMSRVWDNGYPWDMLLVTRFGTFLKNNLPTAISDWLYVKQMNARFKHENYGLMPLNGVLRKEPVFNDELPASILCGIVSVKPNVKEFTETSAIFEDGTIFEGIDCVIFATGYSFAYPFLDESIIKSRNNEIILFKGVFPPLLEKSTIAVIGFVQSLGAAIPTVDLQSRWAAQVIKGTCTLPSMEDMMNDINEKMEKNRKWFGKSETIQTDYIVYMDELSSFIGAKPNIPWLFLTDPKLAMEVYFGPCSPYQFRLVGPGQWPGARNAILTQWDRSLKPMQTRVVGRLQKPCFFFHWLKLFAIPILLIAVFLVLT 1.4882 +1-pentanol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MDSKHQCVKLNDGHFMPVLGFGTYAPPEVPRSKALEVTKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSTFHRPELVRPALENSLKKAQLDYVDLYLIHSPMSLKPGEELSPTDENGKVIFDIVDLCTTWEAMEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNRSKLLDFCKSKDIVLVAYSALGSQRDKRWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTAEDMKAIDGLDRNLHYFNSDSFASHPNYPYSDEY 0.2216 +1,6-hexanediol Clc1cccc2[nH]ccc12 MLASGMLLVALLVCLTVMVLMSVWQQRKSKGKLPPGPTPLPFIGNYLQLNTEQMYNSLMKISERYGPVFTIHLGPRRVVVLCGHDAVREALVDQAEEFSGRGEQATFDWVFKGYGVVFSNGERAKQLRRFSIATLRDFGVGKRGIEERIQEEAGFLIDALRGTGGANIDPTFFLSRTVSNVISSIVFGDRFDYKDKEFLSLLRMMLGIFQFTSTSTGQLYEMFSSVMKHLPGPQQQAFQCLQGLEDFIAKKVEHNQRTLDPNSPRDFIDSFLIRMQEEEKNPNTEFYLKNLVMTTLQLFIGGTETVSTTLRYGFLLLMKHPEVEAKVHEEIDRVIGKNRQPKFEDRAKMPYMEAVIHEIQRFGDVVPMSLARRVKKDTKFRDFFLPKGTEVYPMLGSVLRDPSFFSNPQDFNPQHFLNEKGQFKKSDAFVPFSIGKRNCFGEGLARMELFLFFTTVMQNFRLKSSQSPKDIDVSPKHVGFATIPRNYTMSFLPR 0.1745 +nadh N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 METYAVFGNPIAHSKSPFIHQQFAQQLNIEHPYGRVLAPINDFINTLNAFFSAGGKGANVTVPFKEEAFARADELTERAALAGAVNTLMRLEDGRLLGDNTDGVGLLSDLERLSFIRPGLRILLIGAGGASRGVLLPLLSLDCAVTITNRTVSRAEELAKLFAHTGSIQALSMDELEGHEFDLIINATSSGISGDIPAIPSSLIHPGIYCYDMFYQKGKTPFLAWCEQRGSKRNADGLGMLVAQAAHAFLLWHGVLPDVEPVIKQLQEELSA 84.0858 +nadp+ C=C(C)[C@@H]1CC=C2CCC[C@@H](C)[C@@]2(C)C1 MQFFSLVSIFLFLSFLFLLRKWKNSNSQSKKLPPGPWKIPILGSMLHMIGGEPHHVLRDLAKKYGPLMHLQLGEISAVVVTSRDMAKEVLKTHDVVFASRPKIVAMDIICYNQSDIAFSPYGDHWRQMRKICVMELLNAKNVRSFSSIRRDEVVRLIDSIRSDSSSGELVNFTQRIIWFASSMTCRSAFGQVLKGQDIFAKKIREVIGLAEGFDVVDIFPTYKFLHVLSGMKRKLLNAHLKVDAIVEDVINEHKKNLAAGKSNGALGGEDLIDVLLRLMNDTSLQFPITNDNIKAVIVDMFAAGTETSSTTTVWAMAEMMKNPSVFTKAQAEVREAFRDKVSFDENDVEELKYLKLVIKETLRLHPPCPLLVPRECREDTDINGYTIPAKTKVMVNVWALGRDPKYWDDAESFKPERFEQCSVDFFGNNFEFLPFGGGRRICPGMSFGLANLYLPLAQLLYHFDWKLPTGIMPRDLDLTELSGITIARKGGLYLNATPYQPSRE 0.3837 +nadp+ CC(=O)C(=O)[O-] VLVGSGMIGGVMATLIVQKNLGDVVMFDIVKNMPYGKALDTSHMNVMAYSNCKVTGSNSYEDLKGADVVIVTAGFTKVPGKSDKEWNRDDLLPLNNKIMIEIGGHVKNYCPNAFIIVVTNPVDVMVQLLHKHSGVPKNKIVGLGGVLDTSRLKYYISQKLNVCPRDVNALIVAAHGNKMVPLKRYITVGGIPLQEFINNKKITDAELDAIFDRTVNTALEIVNLHASPYVAPAAAIIEMAESYIKDLKKVLICSTLLEGQYGHSDIFGGTPLVLGANGVEQVIELQLNSEEKKKFDEAI 117.6788 +dimethylglyoxal CC(=O)Oc1c(-c2c(C)cc3c(C(C)C)c(O)c(O)c(C#N)c3c2OC(C)=O)c(C)cc2c(C(C)C)c(O)c(O)c(C#N)c12 VLVGSGMIGGVMATLIVQKNLGDVVMFDVVKNMPQGKALDTSHSNVMAYSNCKVTGSNSYDDLKGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNLCPNAFIIVVTNPVDVMVQLLFEHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNALIVGAHGNKMVLLKRYITVGGIPLQEFINNKKITDEEVEGIFDRTVNTALEIVNLLASPYVAPAAAIIEMAESYLKDIKKVLVCSTLLEGQYGHSNIFGGTPLVIGGTGVEQVIELQLNAEEKTKFDEAV 41.9305 +2,3-pentanedione C=C(C)[C@@H]1CC=C2CCC[C@@H](C)[C@@]2(C)C1 MQFFSLVSIFLFLSFLFLLRKWKNSNSQSKKLPPGPWKLPLLGSMLHMVGGLPHHVLRDLAKKYGPLMHLQLGEVSAVVVTSPDMAKEVLKTHDIAFASRPKLLAPEIVCYNRSDIAFCPYGDYWRQMRKICVLEVLSAKNVRSFSSIRRDEVLRLVNFVRSSTSEPVNFTERLFLFTSSMTCRSAFGKVFKEQETFIQLIKEVIGLAGGFDVADIFPSLKFLHVLTGMEGKIMKAHHKVDAIVEDVINEHKKNLAMGKTNGALGGEDLIDVLLRLMNDGGLQFPITNDNIKAIIFDMFAAGTETSSSTLVWAMVQMMRNPTILAKAQAEVREAFKGKETFDENDVEELKYLKLVIKETLRLHPPVPLLVPRECREETEINGYTIPVKTKVMVNVWALGRDPKYWDDADNFKPERFEQCSVDFIGNNFEYLPFGGGRRICPGISFGLANVYLPLAQLLYHFDWKLPTGMEPKDLDLTELIGVTIARKSDLMLVATPYQPSRE 3.0750 +2,3-hexanedione N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAPKAKIVLVGSGMIGGVMATLIVQKNLGDVVLFDIVKNMPHGKALDTSHTNVMAYSNCKVSGSNTYDDLAGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKKNCPNAFIIVVTNPVDVMVQLLHQHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNAHIVGAHGNKMVLLKRYITVGGIPLQEFINNKLISDAELEAIFDRTVNTALEIVNLHASPYVAPAAAIIEMAESYLKDLKKVLICSTLLEGQYGHSDIFGGTPVVLGANGVEQVIELQLNSEEKAKFDEAIAETKRMKALA 173.9058 +3,4-hexanedione N[C@@H](Cc1ccccc1)C(=O)O MAAVVLENGVLSRKLSDFGQETSYIEDNSNQNGAISLIFSLKEEVGALAKVLRLFEENDINLTHIESRPSRLNKDEYEFFTYLDKRTKPVLGSIIKSLRNDIGATVHELSRDKEKNTVPWFPRTIQELDRFANQILSYGAELDADHPGFKDPVYRARRKQFADIAYNYRHGQPIPRVEYTEEEKQTWGTVFRTLKALYKTHACYEHNHIFPLLEKYCGFREDNIPQLEDVSQFLQTCTGFRLRPVAGLLSSRDFLGGLAFRVFHCTQYIRHGSKPMYTPEPDICHELLGHVPLFSDRSFAQFSQEIGLASLGAPDEYIEKLATIYWFTVEFGLCKEGDSIKAYGAGLLSSFGELQYCLSDKPKLLPLELEKTACQEYSDTEFQPLYYVAESFSDAKEKVRTFAATIPRPFSVRYDPYTQRVEVLDNTQQLKILADSINSEVGILCNALQKIKS 2.4751 +1-phenyl-1,2-propanedione N[C@@H](Cc1ccccc1)C(=O)O MPTPSAPSPQPKGFRRAVSEQDAKQAEAVTSPRFIGRRQSLIEDARKEREAAAAAAAAAVASSEPGNPLEAVVFEERDGNAVLNLLFSLRGTKPSSLSRAVKVFETFEAKIHHLETRPAQRPLAGSPHLEYFVRFEVPSGDLAALLSSVRRVSDDVRSAREDKVPWFPRKVSELDKCHHLVTKFDPDLDLDHPGFSDQVYRQRRKLIAEIAFQYKHGEPIPHVEYTAEEIATWKEVYVTLKGLYATHACREHLEGFQLLERYCGYREDSIPQLEDVSRFLKERTGFQLRPVAGLLSARDFLASLAFRVFQCTQYIRHASSPMHSPEPDCCHELLGHVPMLADRTFAQFSQDIGLASLGASDEEIEKLSTVFWFTVEFGLCKQNGELKAYGAGLLSSYGELLHSLSEEPEVRAFDPDTAAVQPYQDQTYQPVYFVSESFNDAKDKLRNYASRIQRPFSVKFDPYTLAIDVLDSPHTIQRSLEGVQDELHTLAHALSAIS 3.5493 +propioin N[C@@H](Cc1ccc(O)cc1)C(=O)O MPTPSAPSPQPKGFRRAVSEQDAKQAEAVTSPRFIGRRQSLIEDARKEREAAAAAAAAAVASSEPGNPLEAVVFEERDGNAVLNLLFSLRGTKPSSLSRAVKVFETFEAKIHHLETRPAQRPLAGSPHLEYFVRFEVPSGDLAALLSSVRRVSDDVRSAREDKVPWFPRKVSELDKCHHLVTKFDPDLDLDHPGFSDQVYRQRRKLIAEIAFQYKHGEPIPHVEYTAEEIATWKEVYVTLKGLYATHACREHLEGFQLLERYCGYREDSIPQLEDVSRFLKERTGFQLRPVAGLLSARDFLASLAFRVFHCTQYIRHASSPMHSPEPDCCHELLGHVPMLADRTFAQFSQDIGLASLGASDEEIEKLSTVYWFTVEFGLCKQNGELKAYGAGLLSSYGELLHSLSEEPEVRAFDPDTAAVQPYQDQTYQPVYFVSESFNDAKDKLRNYASRIQRPFSVKFDPYTLAIDVLDSPHTIQRSLEGVQDELHTLAHALSAIS 0.3647 +acetoin N[C@@H](Cc1ccc(O)cc1)C(=O)O MAAVVLENGVLSRKLSDFGQETSYIEDNSNQNGAISLIFSLKEEVGALAKVLRLFEENDINLTHIESRPSRLNKDEYEFFTYLDKRTKPVLGSIIKSLRNDIGATVHELSRDKEKNTVPWFPRTIQELDRFANQILSYGAELDADHPGFKDPVYRARRKQFADIAYNYRHGQPIPRVEYTEEEKQTWGTVFRTLKALYKTHACYEHNHIFPLLEKYCGFREDNIPQLEDVSQFLQTCTGFRLRPVAGLLSSRDFLGGLAFRVFQCTQYIRHGSKPMHTPEPDICHELLGHVPLFSDRSFAQFSQEIGLASLGAPDEYIEKLATIYWFTVEFGLCKEGDSIKAYGAGLLSSFGELQYCLSDKPKLLPLELEKTACQEYSDTEFQPLYYVAESFSDAKEKVRTFAATIPRPFSVRYDPYTQRVEVLDNTQQLKILADSINSEVGILCNALQKIKS 0.1211 +acetoin N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MKNNGGARVVVIGAGFVGASYVFALMNQGIADEIVLIDANESKAIGDAMDFNHGKVFAPKPVDIWHGDYDDCRDADLVVICAGANQKPGETRLDLVDKNIAIFRSIVESVMASGFQGLFLVATNPVDILTYATWKFSGLPHERVIGSGTILDTARFRFLLGEYFSVAPQNVHAYIIGEHGDTELPVWSQAYIGVMPIRKLVESKGEEAQKDLERIFVNVRDAAYQIIEKKGATYYGIAMGLARVTRAILHNENAILTVSAYLDGLYGERDVYIGVPAVINRNGIREVIEIELNDDEKNRFHHSAATLKSVLARAFTR 9.2336 +nadh N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MKVFNKKVAIIGTGFVGTSIAYSMINQGIANELILVDIDKAKSEGEAIDLLDGVSWGQENVNVWAGDYQDCQDADIVVITAGANQKPGQSRLDLVSINAEIMKTIVNNIMKSGFDGILVIASNPVDVLTYVAWQASGLPVSRVIGTGTTLDTTRFRKELSQRLAIDPRNVHGYIIGEHGDSEVAVWSHTMIGTKPILEIVDTTERLTSDDLPIISDKVKNTAYEIIDRKQATYYGIGMSTARIVKAILNNEQAILPVSAYLDGQYGQQDVFTGIPAVVGNQGVTDIIELNLNAAEKELFQKSVTQLKQVMASLQPNA 7.9490 +dihydroxyacetone CCCCCC(/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)OO MSRQSISLRFPLLLLLLSPSPVFSADPGAPAPVNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPEIWTWLRTTLRPSPSFIHFLLTHGRWLWDFVNATFIRDTLMRLVLTVRSNLIPSPPTYNIAHDYISWESFSNVSYYTRILPSVPRDCPTPMDTKGKKQLPDAEFLSRRFLLRRKFIPDPQSTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDNLERQYQLRLFKDGKLKYQMLNGEVYPPSVEEAPVLMHYPRGIPPQSQMAVGQEVFGALPGLMLYATIWLREHNRVCDLLKAEHPTWGDEQLFQTARLILIGETIKIVIEEYVQQLSGYFLQLKFDPELLFGAQFQYRNRIAMEFNQLYHWHPLMPDSFRVGPQDYSYEQFLANTSMLVDYGVEALVDAFSRQPAGRIGGGRNIDHHILHVAVDVIKESRVLRLQPFNEYRKRFGMKPYTSFQELTGEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEMGAPFSLKGLLGNPICSPEYWKASTFGGEVGFNLVKTATLKKLVCLNTKTCPYVSFHVPDPRQEDRPGVERPPTEL 453.1033 +dihydroxyacetone CC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MTGTVSRRKKIAMIGSGMIGGTMGYLCVLRELADVVLFDVVTGMPEGKALDDSQATSIADTNVSVTSANQYEKIAGSDVVIITAGLTKVPGKSDKEWSRNDLLPFNAKIIREVAQGVKKYCPLAFVIVVTNPLDCMVKCFHEASGLPKNMVCGMANVLDSARFRRFIADQLEISPRDIQATVIGTHGDHMLPLARYVTVSGFPLREFIKKGKMTEAKLAEIVERTKKAGGEIVRLLGQGSAYYAPALSAITMAQAFLKDEKRVLPCSVYCQGEYGLHDMFIGLPAVIGGGGIEQVIELELTHEEQECFRKSVDDVVELNKSLAALG 94.5772 +glyceraldehyde O=C([O-])C(=O)CO MAPKAKIVLVGSGMIGGVMATLIVQKNLGDVVLFDIVKNMPHGKALDTSHTNVMAYSNCKVSGSNTYDDLAGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKKNCPNAFIIVVTNPVDVMVQLLHQHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNAHIVGAHGNKMVLLKRYITVGGIPLQEFINNKLISDAELEAIFDRTVNTALEIVNLHASPYVAPAAAIIEMAESYLKDLKKVLICSTLLEGQYGHSDIFGGTPVVLGANGVEQVIELQLNSEEKAKFDEAIAETKRMKALA 188.1126 +l-erythrulose C[C@H](O)C(=O)[O-] MATLKEKLIAPVAEEEATVPNNKITVVGVGQVGMACAISILGKSLADELALVDVLEDKLKGEMMDLQHGSLFLQTPKIVADKDYSVTANSKIVVVTAGVRQQEGESRLNLVQRNVNVFKFIIPQIVKYSPDCIIIVVSNPVDILTYVTWKLSGLPKHRVIGSGCNLDSARFRYLMAEKLGIHPSSCHGWILGEHGDSSVAVWSGVNVAGVSLQELNPEMGTDNDSENWKEVHKMVVESAYEVIKLKGYTNWAIGLSVADLIESMLKNLSRIHPVSTMVKGMYGIENEVFLSLPCILNARGLTSVINQKLKDDEVAQLKKSADTLWDIQKDLKDL 116.4833 +d-erythrose COc1ccccc1O MSRQSISLRFPLLLLLLSPSPVFSADPGAPAPVNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPEIWTWLRTTLRPSPSFIHFLLTHGRWLWDFVNATFIRDTLMRLVLTVRSNLIPSPPTYNIAHDYISWESFSNVSYYTRILPSVPRDCPTPMDTKGKKQLPDAEFLSRRFLLRRKFIPDPQSTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDNLERQYQLRLFKDGKLKYQMLNGEVYPPSVEEAPVLMHYPRGIPPQSQMAVGQEVFGLLPGLMLYATIWLREHNRVCDLLKAEHPTWGDEQLFQTARLILIGETIKIVIEEYVQQLSGYFLQLKFDPELLFGAQFQYRNRIAMEFNQLYHWHPLMPDSFRVGPQDYSYEQFLANTSMLVDYGVEALVDAFSRQPAGRIGGGRNIDHHILHVAVDVIKESRVLRLQPFNEYRKRFGMKPYTSFQELTGEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEMGAPFSLKGLLGNPICSPEYWKASTFGGEVGFNLVKTATLKKLVCLNTKTCPYVSFHVPDPRQEDRPGVERPPTEL 2.8928 +d-threose N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MTKIFAYAIREDEKPFLKEWEDAHKDVEVEYTDKLLTPETVALAKGADGVVVYQQLDYTAETLQALADNGITKMSLRNVGVDNIDMAKAKELGFQITNVPVYSPNAIAEHAAIQAARILRQDKAMDEKVARHDLRWAPTIGREVRDQVVGVIGTGHIGQVFMQIMEGFGAKVIAYDIFRNPELEKKGYYVDSLDDLYKQADVISLHVPDVPANVHMINDESIAKMKQDVVIVNVSRGPLVDTDAVIRGLDSGKIFGYAMDVYEGEVGIFNEDWEGKEFPDARLADLIARPNVLVTPHTAFYTTHAVRNMVVKAFDNNLELVEGKEAETPVKVG 136.3426 +d-threose N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MKIIAYAVRDDERPFFDTWMKENPDVEVKLVPELLTEDNVDLAKGFDGADVYQQKDYTAEVLNKLADEGVKNISLRNVGVDNLDVPTVKARGLNISNVPAYSPNAIAELSVTQLMQLLRQTPLFNKKLAKQDFRWAPDIAKELNTMTVGVIGTGRIGRAAIDIFKGFGAKVIGYDVYRNAELEKEGMYVDTLDELYAQADVITLHVPALKDNYHMLNADAFSKMKDGAYILNFARGTLIDSEDLIKALDSGKVAGAALDTYEYETKIFNKDLEGQTIDDKVFMNLFNRDNVLITPHTAFYTETAVHNMVHVSMNSNKQFIETGKADTQVKFD 20.8091 +l-threose N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MTKVFAYAIRKDEEPFLNEWKEAHKDIDVDYTDKLLTPETAKLAKGADGVVVYQQLDYTADTLQALADAGVTKMSLRNVGVDNIDMDKAKELGFQITNVPVYSPNAIAEHAAIQAARVLRQDKRMDEKMAKRDLRWAPTIGREVRDQVVGVVGTGHIGQVFMRIMEGFGAKVIAYDIFKNPELEKKGYYVDSLDDLYKQADVISLHVPDVPANVHMINDKSIAEMKDGVVIVNCSRGRLVDTDAVIRGLDSGKIFGFVMDTYEDEVGVFNKDWEGKEFPDKRLADLIDRPNVLVTPHTAFYTTHAVRNMVVKAFNNNLKLINGEKPDSPVALNKNKF 105.1553 +l-threose N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKNVGFIGWRGMVGSVLMQRMVEERDFDAIRPVFFSTSDLGQAAPSFGGTTGTLQDAFDLEALKALDIIVTCQGGDYTNEIYPKLRESGWQGYWIDAASSLRMKDDAIIILDPVNQDVITDGLNNGIRTFVGGNCTVSLMLMSLGGLFANDLVDWVSVATYQAASGGGARHMRELLTQMGHLYGHVADELATPSSAILDIERKVTTLTRSGELPVDNFGVPLAGSLIPWIDKQLDNGQSREEWKGQAETNKILNTSSVIPVDGLCVRVGALRCHSQAFTIKLKKDVSIPTVEELLAAHNPWAKVVPNDREITMRELTPAAVTGTLTTPVGRLRKLNMGPEFLSAFTVGDQLLWGAAEPLRRMLRQLA 62.0138 +d-ribulose N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MDVTAKYELIGLMAYPIRHSLSPEMQNKALEKAGLPFTYMAFEVDNDSFPGAIEGLKALKMRGTGVSMPNKQLACEYVDELTPAAKLVGAINTIVNDDGYLRGYNTDGTGHIRAIKESGFDIKGKTMVLLGAGGASTAIGAQGAIEGLKEIKLFNRRDEFFDKALAFAQRVNENTDCVVTVTDLADQQAFAEALASADILTNGTKVGMKPLENESLVNDISLLHPGLLVTECVYNPHMTKLLQQAQQAGCKTIDGYGMLLWQGAEQFTLWTGKDFPLEYVKQVMGFGA 38076.3123 +d-xylulose O=P(=O)[O-] MLPKLVITHRVHDEILQLLAPHCELMTNQTDSTLTREEILRRCRDAQAMMAFMPDRVDADFLQACPELRVVGCALKGFDNFDVDACTARGVWLTFVPDLLTVPTAELAIGLAVGLGRHLRAADAFVRSGEFQGWQPQFYGTGLDNATVGILGMGAIGLAMADRLQGWGATLQYHERKALDTQTEQRLGLRQVACSELFASSDFILLALPLNADTQHLVNAELLALVRPGALLVNPCRGSVVDEAAVLAALERGQLGGYAADVFEMEDWARADRPRLIDPALLAHPNTLFTPHIGSAVRAVRLEIERCAAQNIIQVLAGARPINAANRLPKAEPAAC 2.0860 +d-xylulose N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MNRWGLIGASTIAREWVIGAIRATGGEVVSMMSTSAERGAAYATENGIGKSVTSVEELVGDPDVDAVYVSTTNELHREQTLAAIRAGKHVLCEKPLAMTLEDAREMVVAAREAGVVLGTNHHLRNAAAHRAMRDAIAEGRIGRPIAARVFHAVYLPPHLQGWRLERPEAGGGVILDITVHDADTLRFVLNDDPAEAVAISHSAGMGKEGVEDGVMGGVRFQSGVIAQFHDAFTTKFAETGFEVHGTEGSLIGRNVMTQKPVGTVTLRNAEGESQLPLDPANLYETALAAFHSAIEGHGQPSATGEDGVWSLATGLAVVKAAATGQAAEIETGL 102.5775 +nadp+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MDLSAASHRIPLSDGNSIPIIGLGTYSEPKSTPKGACATSVKVAIDTGYRHIDGAYIYQNEHEVGEAIREKIAEGKVRREDIFYCGKLWATNHVPEMVRPTLERTLRVLQLDYVDLYIIEVPMAFKPGDEIYPRDENGKWLYHKSNLCATWEAMEACKDAGLVKSLGVSNFNRRQLELILNKPGLKHKPVSNQVECHPYFTQPKLLKFCQQHDIVITAYSPLGTSRNPIWVNVSSPPLLKDALLNSLGKRYNKTAAQIVLRFNIQRGVVVIPKSFNLERIKENFQIFDFSLTEEEMKDIEALNKNVRFFELLMWRDHPEYPFHDEY 0.1927 +xylitol C/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MNKISQRLLFLFLHFYTIVCFIQNNTQKTFHNVLHNEQIRGKEKAFYRKEKRENIFIGNKMKHLNNMNNTHNNNHYMEKEEQDASNIYKIKEENKNEDICFIAGIGDTNGYGWGIAKELSKRNVKIIFGIWPPVYNIFMKNYKNGKFDNDMIIDKDKKMNILDMLPFDASFDTANDIDEETKNNKRYNMLQNYTIEDVANLIHQKYGKINMLVHSLADAKEVQKDLLNTSRKGYLDALSKSSYSLISLCKYFVNIMKPQSSIISLTYHASQKVVPGYGGGMSSAKAALESDTRVLAYHLGRNYNIRINTISAGPLKSRAATAINKLNNTYENNTNQNKNRNSHDVHNIMNNSGEKEEKKNSASQNYTFIDYAIEYSEKYAPLRQKLLSTDIGSVASFLLSRESRAITGQTIYVDNGLNIMFLPDDIYRNENE 0.8370 +nad+ C/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MNKISQRLLFLFLHFYTIVCFIQNNTQKTFHNVLHNEQIRGKEKAFYRKEKRENIFIGNKMKHLNNMNNTHNNNHYMEKEEQDASNIYKIKEENKNEDICFIAGIGDTNGYGWGIAKELSKRNVKIIFGIWPPVYNIFMKNYKNGKFDNDMIIDKDKKMNILDMLPFDASFDTANDIDEETKNNKRYNMLQNYTIEDVANLIHQKYGKINMLVHSLANAKEVQKDLLNTSRKGYLDALSKSSYSLISLCKYFVNIMKPQSSIISLTYHASQKVVPGYGGGMSSAKAALESDTRVLAYHLGRNYNIRINTISAGPLKSRAATAINKLNNTYENNTNQNKNRNSHDVHNIMNNSGEKEEKKNSASQNYTIIDYAIEYSEKYAPLRQKLLSTDIGSVASFLLSRESRAITGQTIYVDNGLNIMFLPDDIYRNENE 0.8450 +nadp+ CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAHVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY 0.0051 +l-erythrulose CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEATKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAVEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY 0.0455 +d-erythrose O=C([O-])/C=C/C(=O)[O-] ADNLAEFHVQNQECDSCHTPDGELSNDSLTYENTQCVSCHGTLEEVAETTKHEHYNAHASHFPGEVACTSCHSAHEKSMVYCDSCHSFDFNMPYAKKWQRDEPTIAELAKDKSERQAALASAPHDTVDVVVVGSGGAGFSAAISATDSGAKVILIEKEPVIGGNAKLAAGGMNAAWTDQQKAKKITDSPELMFEDTMKGGQNINDPALVKVLSSHSKDSVDWMTAMGADLTDVGMMGGASVNRAHRPTGGAGVGAHVVQVLYDNAVKRNIDLRMNTRGIEVLKDDKGTVKGILVKGMYKGYYWVKADAVILATGGFAKNNERVAKLDPSLKGFISTNQPGAVGDGLDVAENAGGALKDMQYIQAHPTLSVKGGVMVTEAVRGNGAILVNREGKRFVNEITTRDKASAAILAQTGKSAYLIFDDSVRKSLSKIDKYIGLGVAPTADSLVKLGKMEGIDGKALTETVARYNSLVSSGKDTDFERPNLPRALNEGNYYAIEVTPGVHYTMGGVMIDTKAEVMNAKKQVIPGLYGAGEVTGGVHGANRLGGNAISDIITFGRLAGEEAAKYSKKN 106.3841 +l-ribulose N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MNSPQNVSTKKVTVTGAAGQISYSLLWRIANGEVFGTDTPVELKLLEIPQALGGAEGVAMELLDSAFPLLRNITITADANEAFDGANAAFLVGAKPRGKGEERADLLANNGKIFGPQGKAINDNAADDIRVLVVGNPANTNALIASAAAPDVPASRFNAMMRLDHNRAISQLATKLGRGSAEFNNIVVWGNHSATQFPDITYATVGGEKVTDLVDHDWYVEEFIPRVANRGAEIIEVRGKSSAASAASSAIDHMRDWVQGTEAWSSAAIPSTGAYGIPEGIFVGLPTVSRNGEWEIVEGLEISDFQRARIDANAQELQAEREAVRDLL 128.4491 +1,4-dibromo-2,3-butanedione O=C([O-])C[C@H](O)C(=O)[O-] MNSPQNVSTKKVTVTGAAGQISYSLLWRIANGEVFGTDTPVELKLLEIPQALGGAEGVAMELLDSAFPLLRNITITADANEAFDGANAAFLVGAKPRGKGEERADLLANNGKIFGPQGKAINDNAADDIRVLVVGNPANTNALIASAAAPDVPASRFNAMMRLDHNRAISQLATKLGRGSAEFNNIVVWGNHSATQFPDITYATVGGEKVTDLVDHDWYVEEFIPRVANRGAEIIEVRGKSSAASAASSAIDHMRDWVQGTEAWSSAAIPSTGAYGIPEGIFVGLPTVSRNGEWEIVEGLEISDFQRARIDANAQELQAEREAVRDLL 106.5347 +retinol O=C([O-])C[C@H](O)C(=O)[O-] MFATRQAFNLFQKRAFSASARQSSKVAILGAAGGIGQPLSLLMKLNPRVTELALYDIRGGPGVAADLSHINTNSTVTGYQPTPEGLRDALKGSEIVLIPAGVPRKRGMTRDDLFNTNASIVRDLAKAAADACPNANILVISNPVNSTVPIVAEVFKSKGVYNPKRLFGVTTLDVVRASRFISEVKNTDPANEEVTVVGGHSGVTIVPLISQSNHPDIEGETRDKLVNRIQFGGDEGVKAKDGAGSAALSMAFAGARSPSLCSSGQGVKGVVKPSFVDSPLYKDQGIDFFASRVELGPNGAEKVLPVGKVSPYEEKLLEAAFADLKKNIQKGIDFVKNNP 4989.0642 +nadh OC1OC[C@H](O)[C@H](O)[C@H]1O MSDQVSLGVVGIGKIARDQHLPAIDAEPGFKLTACASRHAEVTGVRNYRDLRALLAAERELDAVSLCAPPQVRYAQARAALEAGKHVMLEKPPGATLGEVAVLEALARERGLTLFATWHSRCASAVEPAREWLATRAIRAVQVRWKEDVRRWHPGQQWIWEPGGLGVFDPGINALSIVTRILPRELVLREATLIVPSDVQTPIAAELDCADTDGVPVRAEFDWRHGPVEQWEIAVDTADGVLAISRGGAQLSIAGEPVELGPEREYPALYAHFHALIARGESDVDVRPLRLVADAFLFGRRVQTDAFGR 23.5150 +nad+ OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@H]1O MSDQVSLGVVGIGKIARDQHLPAIDAEPGFKLTACASRHAEVTGVRNYRDLRALLAAERELDAVSLCAPPQVRYAQARAALEAGKHVMLEKPPGATLGEVAVLEALARERGLTLFATWHSRCASAVEPAREWLATRAIRAVQVRWKEDVRRWHPGQQWIWEPGGLGVFDPGINALSIVTRILPRELVLREATLIVPSDVQTPIAAELDCADTDGVPVRAEFDWRHGPVEQWEIAVDTADGVLAISRGGAQLSIAGEPVELGPEREYPALYAHFHALIARGESDVDVRPLRLVADAFLFGRRVQTDAFGR 21.7039 +nad+ CSCC[C@H](N)C(=O)O MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTATDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGVIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE 4.8850 +quercetin N[C@@H](Cc1ccccc1)C(=O)O MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFILGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE 7.9214 +nad+ N[C@@H](Cc1ccc(O)cc1)C(=O)O MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFIAGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE 7.5281 +d-mannitol CC(C)C[C@H](N)C(=O)O MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFIVGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE 1.6658 +d-allitol CSCC[C@H](N)C(=O)O MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFIAGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE 3.3983 +d-altritol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MGSTPTDLPGEDVADNRSGVGGGISDVYGEDSATLDQLVTPWVTSVASGYTLMRDPRYNKGLAFTDKERDAHYLTGLLPPVILSQDVQERKVMHNLRQYTVPLQRYMALMDLQERNERLFYKLLIDNVEELLPVVYTPTVGEACQKYGSIFRKPQGLYISLNEKGKILEVLKNWPQRGIQVIVVTDGERILGLGDLGCQGMGIPVGKLSLYTALGGIRPSACLPITIDVGTNNEKLLNDEFYIGLKQRRATGQEYAEFLHEFMCAVKQNYGEKVLVQFEDFANHNAFDLLSKYSDSHLVFNDDIQGTASVVLAGLIAAQKVLGKKLADHTFLFLGAGEAGTGIAELIALKISKETGAPITETRKKIWLVDSKGLIVSSRKESLQHFKQPWAHEHKPVKDLIGAVNAIKPTVLIGTSGVGQTFTKEVVEAMATNNEKPLILALSNPTSQAECTAEQAYTWTKGRAIFGSGSPFDPVVYDGKTYLPGQANNCYIFPGLGLGLIMSGAIRVRDDMLLAASEALAAQVTEEHYANGLIYPPFSNIREISANIAACVAAKTYDLGLASNLPRAKDLVKFAESSMYSPVYRNYR 203.1363 +d-mannitol CCC(C)C(=O)C(=O)[O-] MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFILGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE 12.3148 +1-(4-hydroxyphenyl)-2-aminoethanol O=C(CO)[C@H](O)[C@H](O)CO MNKNKNIGIILAGGVGSRMGLGYPKQFSKIAGKTALEHTLAIFQEHKEIDEIIIVSERTSYRRIEDIVSKLDFSKVNRIIFGGKERSDSTLSAITALQDEPENTKLIIHDAVRPLLATEIISECIAKLDKYNAVDVAIPAVDTIVHVNNDTQEIIKIPKRAEYYQGQTPQAFKLGTLKKAYDIYTQGGIEGTCDCSIVLKTLPEERVGIVSGSETNIKLTRPVDLFIADKLFQSRSHFSLRNITSIDRLYDMKDQVLVVIGGSYGIGAHIIDIAKKFGIKTYSLSRSNGVDVGDVKSIEKAFAEIYAKEHKIDHIVNTAAVLNHKTLVSMSYEEILTSINVNYTGMINAVITAYPYLKQTHGSFLGFTSSSYTRGRPFYAIYSSAKAAVVNLTQAISEEWLPDNIKINCVNPERTKTPMRTKAFGIEPEGTLLDAKTVAFASLVVLASRETGNIIDVVLKDEEYITNILADLYK 1.3071 +prostaglandin e2 N[C@@H](Cc1ccc(O)cc1)C(=O)O MSLVEKTSIIKDFTLFEKMSEHEQVVFCNDPATGLRAIIAIHDTTLGPALGGCRMQPYNSVEEALEDALRLSKGMTYKCAASDVDFGGGKAVIIGDPQKDKSPELFRAFGQFVDSLGGRFYTGTDMGTNMEDFIHAMKETNCINGVPEAYGGGGDSSIPTAMGVLYGIKATNKMLFGKDDLGGVTYAIQGLGKVGYKVAEGLLEEGAHLFVTDINEQTLEAIQEKAKTTSGSVTVVASDEIYSQEADVFVPCAFGGVVNDETMKQFKVKAIAGSANNQLLTEDHGRHLADKGILYAPDYIVNSGGLIQVADELYEVNKERVLAKTKHIYDAILEVYQQAELDQITTMEAANRMCEQRMAARGRRNSFFTSSVKPKWDIRN 150.7500 +nad+ O=C(O)CC(C(=O)O)C(O)C(=O)O MALKVATVAGSAAKAVLGPALLCRPWEVLGAHEVPSRNIFSEQTIPPSAKYGGRHTVTMIPGDGIGPELMLHVKSVFRHACVPVDFEEVHVSSNADEEDIRNAIMAIRRNRVALKGNIETNHNLPPSHKSRNNILRTSLDLYANVIHCKSLPGVVTRHKDIDILIVRENTEGEYSSLEHESVAGVVESLKIITKAKSLRIAEYAFKLAQESGRKKVTAVHKANIMKLGDGLFLQCCREVAARYPQITFENMIVDNTTMQLVSRPQQFDVMVMPNLYGNIVNNVCAGLVGGPGLVAGANYGHVYAVFETATRNTGKSIANKNIANPTATLLASCMMLDHLKLHSYATSIRKAVLASMDNENMHTPDIGGQGTTSEAIQDVIRHIRVINGRAVEA 11.2200 +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MDQTCSLESFLNHVQKRDPHQTEFAQAVREVMTTLWPFLEQNPRYRHMSLLERLVEPERVIQFRVVWLDDKNQVQVNRAWRVQFNSAIGPYKGGMRFHPSVNLSILKFLGFEQTFKNALTTLPMGGGKGGSDFDPKGKSEGEVMRFCQALMTELYRHLGPDTDVPAGDIGVGGREVGFMAGMMRKLSNNSSCVFTGKGLSFGGSLIRPEATGYGLVYFTEAMLKRHGLGFEGMRVAVSGSGNVAQYAIEKAMAFGARVVTASDSSGTVVDESGFTPEKLARLCEIQASRDGRVADYAREFGLTYLEGQQPWSVPVDIALPCATQNELDVDAARVLIANGVKAVAEGANMPTTIEATDLFLEAGVLFAPGKAANAGGVATSGLEMAQNAARLSWKAEKVDARLHHIMLDIHHACVEYGGDNKHTNYVQGANIAGFVKVADAMLAQGVI 118.3986 +nadph N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MGKHIRILKNQYLQFMSKRCIQSKAAFNICGKINVENPIVELDGDEMTRIIWKDIKEKLILPYVNLKIKYFDLSIENRDKTNDQVTIEAAEEIKKTSVGIKCATITPDAARVKEFNLKEMWKSPNGTIRNILDGTVFRTPILIKNIPKLVPNWKKPIVIGRHAYADQYKQKSLKIEKSGKFEIVFTPDDNSQVLRETVFHFKSPGVCLGMYNTEESIRNFALSCFQYALDLKMPVYMSTKSTILKIYDGLFKDIFDEIYEKQFKKSFEQHNLWYEHKLIDDMVAQVLKSEGGFLWACKNYDGDIQSDAVAQGYGSLGLMSSVLLCPDGVTCVSEAAHGTVTRHYRAYQKGEKTSTNPIASIFAWTKGLEHRAKLDKNDNLKQFCYALEKACIETVEDGLMSKDLAGCIKGIKNVTEKDYIFTQDLINAINEKLKLKILQNQSKNDPQATSYKLKNDNWNFYAPQEHST 86.2152 +nadph O=C(O)CCC(=O)C(=O)O MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGRHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL 0.9022 +nadp+ CC(C)[C@H](N)C(=O)O MTDVTGAPADVLHTLFHSDQGGHEQVVLCQDRASGLKAVIALHSTALGPALGGTRFYPYANEAEAVADALNLARGMSYKNAMAGLEHGGGKAVIIGDPEQIKSEELLLAYGRFVASLGGRYVTACDVGTYVADMDVVARECRWTTGRSPENGGAGDSSVLTSFGVYQGMRAAAQHLWGDPTLRDRTVGIAGVGKVGHHLVEHLLAEGAHVVVTDVRKDVVRSLTERHPSVVAVADTDALIRVENLDIYAPSALGGALNDETVPVLTAKVVCGAANNQLAHPGVEKDLADRGILYAPDYVVNAGGVIQVADELHGFDFDRCKAKAAKIYDTTLAIFARAKEDGIPPAAAADRIAEQRMAEARARR 7.6236 +nadph O=O MKRHYEAVVIGGGIIGSAIAYYLAKENKNTALFESGTMGGRTTSAAAGMLGAHAECEERDAFFDFAMHSQRLYKGLGEELYALSGVDIRQHNGGMFKLAFSEEDVLQLRQMDDLDSVSWYSKEEVLEKEPYASGDIFGASFIQDDVHVEPYFVCKAYVKAAKMLGAEIFEHTPVLHVERDGEALFIKTPSGDVWANHVVVASGVWSGMFFKQLGLNNAFLPVKGECLSVWNDDIPLTKTLYHDFCYIVPRKSGRLVVGATMKPGDWSETPDLGGLESVMKKAKTMLPAIQNMKVDRFWAGLRPGTKDGKPYIGRHPEDSRILFAAGHFRNGILLAPATGALISDLIMNKEVNQDWLHAFRIDRKEAVQI 1.7550 +20alpha-hydroxy-4-pregnen-3-one O=C(O)CC(C(=O)O)C(O)C(=O)O MSMLSRRLFSTSRLAAFSKIKVKQPVVELDGDEMTRIIWDKIKKKLILPYLDVDLKYYDLSVESRDATSDKITQDAAEAIKKYGVGIKCATITPDEARVKEFNLHKMWKSPNGTIRNILGGTVFREPIVIPRIPRLVPRWEKPIIIGRHAHGDQYKATDTLIPGPGSLELVYKPSDPTTAQPQTLKVYDYKGSGVAMAMYNTDESIEGFAHSSFKLAIDKKLNLFLSTKNTILKKYDGRFKDIFQEVYEAQYKSKFEQLGIHYEHRLIDDMVAQMIKSKGGFIMALKNYDGDVQSDIVAQGFGSLGLMTSILVTPDGKTFESEAAHGTVTRHYRKYQKGEETSTNSIASIFAWSRGLLKRGELDNTPALCKFANILESATLNTVQQDGIMTKDLALACGNNERSAYVTTEEFLDAVEKRLQKEIKSIE 4.2624 +sepiapterin CSCC[C@@H](N)C(=O)O MRVVVIGAGVIGLSTALCIHERYHSVLQPLDVKVYADRFTPFTTTDVAAGLWQPYTSEPSNPQEANWNQQTFNYLLSHIGSPNAANMGLTPVSGYNLFREAVPDPYWKDMVLGFRKLTPRELDMFPDYRYGWFNTSLILEGRKYLQWLTERLTERGVKFFLRKVESFEEVARGGADVIINCTGVWAGVLQPDPLLQPGRGQIIKVDAPWLKNFIITHDLERGIFNSPYIIPGLQAVTLGGTFQVGNWNEINNIQDHNTIWEGCCRLEPTLKDAKIVGEYTGFRPVRPQVRLEREQLRFGSSNTEVIHNYGHGGYGLTIHWGCALEVAKLFGKVLEERNLLTMPPSHL 18.2882 +nadph C[C@@H](N)C(=O)O MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTRDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL 24.9564 +l-glyceraldehyde O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MAQADIALIGLAVMGQNLILNMNDHGFVVCAFNRTVSKVDDFLANEAKGTKVLGAHSLEEMVSKLKKPRRIILLVKAGQAVDNFIEKLVPLLDIGDIIIDGGNSEYRDTMRRCRDLKDKGILFVGSGVSGGEDGARYGPSLMPGGNKEAWPHIKAIFQGIAAKVGTGEPCCDWVGDDGAGHFVKMVHNGIEYGDMQLICEAYHLMKDVLGLGHKEMAKAFEEWNKTELDSFLIEITASILKFQDADGKHLLPKIRDSAGQKGTGKWTAISALEYGVPVTLIGEAVFARCLSSLKDERIQASKKLKGPQNIPFEGDKKSFLEDIRKALYASKIISYAQGFMLLRQAATEFGWTLNYGGIALMWRGGCIIRSVFLGKIKDAFDRNPGLQNLLLDDFFKSAVENCQDSWRRAISTGVQAGIPMPCFTTALSFYDGYRHAMLPANLIQAQRDYFGAHTYELLAKPGQFIHTNWTGHGGSVSSSSYNA 9.7667 +nadph O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MAQADIALIGLAVMGQNLILNMNDHGFVVCAFNRTVSKVDDFLANEAKGTKVVGAQSLKEMVSKLKKPRRIILLVKAGQAVDDFIEKLVPLLDTGDIIIDGGNSEYRDTTRRCRDLKAKGILFVGSGVSGGEEGARYGPSLMPGGNKEAWPHIKTIFQGIAAKVGTGEPCCDWVGDEGAGHFVKMVHNGIEYGDMQLICEAYHLMKDVLGMAQDEMAQAFEDWNKTELDSFLIEITANILKFQDTDGKHLLPKIRDSAGQKGTGKWTAISALEYGVPVTLIGEAVFARCLSSLKDERIQASKKLKGPQKFQFDGDKKSFLEDIRKALYASKIISYAQGFMLLRQAATEFGWTLNYGGIALMWRGGCIIRSVFLGKIKDAFDRNPELQNLLLDDFFKSAVENCQDSWRRAVSTGVQAGIPMPCFTTALSFYDGYRHEMLPASLIQAQRDYFGAHTYELLAKPGQFIHTNWTGHGGTVSSSSYNA 57.2160 +dimethylglyoxal C[C@@H](N)C(=O)O MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTFGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL 31.5005 +nadp+ O=C(O)C[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MAQADIALIGLAVMGQNLILNMNDHGFVVCAFNRTVSKVDDFLANEAKGTKVLGAHSLEEMVSKLKKPRRIILLVKAGQAVDNFIEKLVPLLDIGDIIIDGGNSEYRDTMRRCRDLKDKGILFVGSGVSGGEDGARYGPSLMPGGNKEAWPHIKAIFQGIAAKVGTGEPCCDWVGDDGAGHFVKMVHNGIEYGDMQLICEAYHLMKDVLGLGHKEMAKAFEEWNKTELDSFLIEITASILKFQDADGKHLLPKIRDSAGQKGTGKWTAISALEYGVPVTLIGEAVFARCLSSLKDERIQASKKLKGPQNIPFEGDKKSFLEDIRKALYASKIISYAQGFMLLRQAATEFGWTLNYGGIALMWRGGCIIRSVFLGKIKDAFDRNPGLQNLLLDDFFKSAVENCQDSWRRAISTGVQAGIPMPCFTTALSFYDGYRHAMLPANLIQAQRDYFGAHTYELLAKPGQFIHTNWTGHGGSVSSSSYNA 0.6237 +nad+ O=C(O)C[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MSMDVGVVGLGVMGANLALNIAEKGFKVAVFNRTYSKSEEFMKANASAPFAGNLKAFETMEAFAASLKKPRKALILVQAGAATDSTTEQLKKVFEKGDILVDTGNAHFKDQGRRAQQLEAAGLRFLGMGISGGEEGARKGPAFFPGGTLSVWEEIRPIVEAAAAKADDGRPCVTMNGSGGAGSCVKMYHNSGEYAILQIWGEVFDILRAMGLNNDEVAAVLEDWKSKNFLKSYMLDISIAAARAKDKDGSYLTEHVMDRIGSKGTGLWSAQEALEIGVPAPSLNMAVVSRQFTMYKTERQANASNAPGITQSPGYTLKNKSPSGPEIKQLYDSVCIAIISCYAQMFQCLREMDKVHNFGLNLPATIATFRAGCILQGYLLKPMTEAFEKNPNISNLMCAFQTEIRAGLQNYRDMVALITSKLEVSIPVLSASLNYVTAMFTPTLKYGQLVSLQRDVFGRHGYERVDKDGRESFQWPELQ 0.3624 +nad+ NCCc1c[nH]c2ccc(O)cc12 MTDLEKPNLAGHMFDVGLIGGGISGLAAAKLLSEYKINVLVLEARDRVGGRTYTVRNEHVKWVDVGGAYVGPTQNRILRLSKELGIETYKVNVNERLVQYVKGKTYPFRGAFPPVWNPLAYLDYNNLWRTMDEMGKEIPVDAPWQARHAQEWDKMTMKDLIDKICWTKTAREFAYLFVNINVTSEPHEVSALWFLWYVRQCGGTARIFSVTNGGQERKFVGGSGQVSEQIMGLLGDKVKLSSPVTYIDQTDDNIIVETLNHEHYECKYVISAIPPILTAKIHFKPELPPERNQLIQRLPMGAVIKCMVYYKEAFWKKKDYCGCMIIEDEEAPIAITLDDTKPDGSLPAIMGFILARKADRQAKLHKDIRKRKICELYAKVLGSQEALYPVHYEEKNWCEEQFSGGCYTAYFPPGIMTQYGRVIRQPVGRIYFAGTETATQWSGYMEGAVEAGERAAREVLNALGKVAKKDIWVEEPESKDVPAIEITHTFLERNLPSVPGLLKITGVSTSVALLCFVLYKIKKLPC 1.3645 +d-xylose NCCc1ccccc1 MTDLEKPNLAGHMFDVGLIGGGISGLAAAKLLSEYKINVLVLEARDRVGGRTYTVRNEHVKWVDVGGAYVGPTQNRILRLSKELGIETYKVNVNERLVQYVKGKTYPFRGAFPPVWNPLAYLDYNNLWRTMDEMGKEIPVDAPWQARHAQEWDKMTMKDLIDKICWTKTAREFAYLFVNINVTSEPHEVSALWFLWYVRQCGGTARIFSVTNGGQERKFVGGSGQVSEQIMGLLGDKVKLSSPVTYIDQTDDNIIVETLNHEHYECKYVISAIPPILTAKIHFKPELPPERNQLIQRLPMGAVIKCMVYYKEAFWKKKDYCGCMIIEDEEAPIAITLDDTKPDGSLPAIMGFILARKADRQAKLHKDIRKRKICELYAKVLGSQEALYPVHYEEKNWCEEQYSGGCFTAYFPPGIMTQYGRVIRQPVGRIYFAGTETATQWSGYMEGAVEAGERAAREVLNALGKVAKKDIWVEEPESKDVPAIEITHTFLERNLPSVPGLLKITGVSTSVALLCFVLYKIKKLPC 2.7312 +nadp+ NCCc1ccc(O)cc1 MTDLEKPNLAGHMFDVGLIGGGISGLAAAKLLSEYKINVLVLEARDRVGGRTYTVRNEHVKWVDVGGAYVGPTQNRILRLSKELGIETYKVNVNERLVQYVKGKTYPFRGAFPPVWNPLAYLDYNNLWRTMDEMGKEIPVDAPWQARHAQEWDKMTMKDLIDKICWTKTAREFAYLFVNINVTSEPHEVSALWFLWYVRQCGGTARIFSVTNGGQERKFVGGSGQVSEQIMGLLGDKVKLSSPVTYIDQTDDNIIVETLNHEHYECKYVISAIPPILTAKIHFKPELPPERNQLIQRLPMGAVIKCMVYYKEAFWKKKDYCGCMIIEDEEAPIAITLDDTKPDGSLPAIMGFILARKADRQAKLHKDIRKRKICELYAKVLGSQEALYPVHYEEKNWCEEQASGGCYTAYFPPGIMTQYGRVIRQPVGRIYFAGTETATQWSGYMEGAVEAGERAAREVLNALGKVAKKDIWVEEPESKDVPAIEITHTFLERNLPSVPGLLKITGVSTSVALLCFVLYKIKKLPC 0.3873 +d-ribose N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSEGPVKFEKNTVISVFGASGDLAKKKTFPALFGLFREGYLDPSTKIFGYARSKLSMEEDLKSRVLPHLKKPHGEADDSKVEQFFKMVSYISGNYDTDEGFDELRTQIEKFEKSANVDVPHRLFYLALPPSVFLTVAKQIKSRVYAENGITRVIVEKPFGHDLASARELQKNLGPLFKEEELYRIDHYLGKELVKNLLVLRFGNQFLNASWNRDNIQSVQISFKERFGTEGRGGYFDSIGIIRDVMQNHLLQIMTLLTMERPVSFDPESIRDEKVKVLKAVAPIDTDDVLLGQYGKSEDGSKPAYVDDDTVDKDSKCVTFAAMTFNIENERWEGVPIMMRAGKALNESKVEIRLQYKAVASGVFKDIPNNELVIRVQPDAAVYLKFNAKTPGLSNATQVTDLNLTYASRYQDFWIPEAYEVLIRDALLGDHSNFVRDDELDISWGIFTPLLKHIERPDGPTPEIYPYGSRGPKGLKEYMQKHKYVMPEKHPYAWPVTKPEDTKDN 15.6197 +nadph CC(=O)C(C)=O MDPKYQRVELNDGHFMPVLGFGTYAPPEVPRNRAVEVTKLAIEAGFRHIDSAYLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCTFFQPQMVQPALESSLKKLQLDYVDLYLLHFPMALKPGETPLPKDENGKVIFDTVDLSATWEVMEKCKDAGLAKSIGVSNFNCRQLEMILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSKDIVLVAHSALGTQRHKLWVDPNSPVLLEDPVLCALAKKHKQTPALIALRYQLQRGVVVLAKSYNEQRIRENIQVFEFQLTSEDMKVLDGLNRNYRYVVMDFLMDHPDYPFSDEY 0.0956 +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPGRKSIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNSHSYCFEILERR 2.3781 +nadph N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2 MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPGRKNIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNAHSYCFEILERR 6.0040 +nadph N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSSKLHCVKLNDGHFIPALGFGTYKPKEVPKSKSLEAAHLAIDVGYRHIDTASAYQVEEEIGQAIQSKIKAGVVKREDMFITTKLWCSCFRTEMVRPALEKSLKNLQLDYVDLFLIHYPVPIKSSVDESPLDEKGKFLLDTVDFCDTWEMLEKCKDAGLVKSIGVSNFNHKQLERLLNKPGLKYKPVCNQVECHLYLNQSKLLDYCKSKDIVLVAYGALGTQRYKEWVDQNSPVLLDDPILCDVAKKNKRSPALIALRYLFQRGVVPLAQSFKENEMRENLQVFEFQLSPEDMKTLDGLNKNFRYLSAEFLADHPEYPFSEEY 0.2215 +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPGRKNIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNTHSYCFEILERR 2.6412 +nadph N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2 MNQQKSLTLIVALTTSYGIGRSNSLPWKLKKEISYFQRVTSFVPTFDSFESMNVVLMGRKTWESIPLQFRPLKGRINVVITRNESLDLGNGIHSAKSLDHALELLYRTYGSESSVQINRIFVIGGAQLYKAAMDHPKLDRIMATIIYKDIHCDVFFPLKFRDKEWSSVWKKEKHSDLESWVGTKVPHGKINEDGFDYEFEMWTRDL 55.5282 +nadph CN(C)CC(=O)O MASTPRIVIIGAGIVGTNLADELVTRGWNNITVLDQGPLNMPGGSTSHAPGLVFQTNPSKTMASFAKYTVEKLLSLTEDGVSCFNQVGGLEVATTETRLADLKRKLGYAAAWGIEGRLLSPAECQELYPLLDGENILGGLHVPSDGLASAARAVQLLIKRTESAGVTYRGSTTVTGIEQSGGRVTGVQTADGVIPADIVVSCAGFWGAKIGAMIGMAVPLLPLAQQYVKTTPVPAQQGRNDQPNGARLPILRHQDQDLYYREHGDRYGIGSYAHRPMPVDVDTLGAYAPETVSEHHMPSRLDFTLEDFLPAWEATKQLLPALADSEIEDGFNGIFSFTPDGGPLLGESKELDGFYVAEAVWVTHSAGVAKAMAELLTTGRSETDLGECDITRFEDVQLTPEYVSETSQQNFVEIYDVLHPLQPRLSPRNLRVSPFHARHKELGAFFLEAGGWERPYWFEANAALLKEMPAEWLPPARDAWSGMFSSPIAAAEAWKTRTAVAMYDMTPLKRLEVSGPGALKLLQELTTADLAKKPGAVTYTLLLDHAGGVRSDITVARLSEDTFQLGANGNIDTAYFERAARHQTQSGSATDWVQVRDTTGGTCCIGLWGPLARDLVSKVSDDDFTNDGLKYFRAKNVVIGGIPVTAMRLSYVGELGWELYTSADNGQRLWDALWQAGQPFGVIAAGRAAFSSLRLEKGYRSWGTDMTTEHDPFEAGLGFAVKMAKESFIGKGALEGRTEEASARRLRCLTIDDGRSIVLGKEPVFYKEQAVGYVTSAAYGYTVAKPIAYSYLPGTVSVGDSVDIEYFGRRITATVTEDPLYDPKMTRLRG 12.3056 +nadph C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 MNSKQQTVRLSDGHFIPVLGFGTYAPREVPKSKALEATKIAIDAGFRHIDSAAVYQNEKEVGLAIRSKIADGTVKREDIFYTSKVWCTFNHPERVQVCLEQSLKQLQLEYVDLYLIHFPMALKPEEDLKAKDENEKLLFDVVDICDTWKAMEKCKDAGLAKSIGVSNFNRRQLEKILNKPGLKHRPVCNQVECHPYLNQRKLLDFCKSKDIVLVAYSALGSHRETRCVDKSLPVLLADPVLCAIAKKYNWTPALIALRYQLERGVVVLAKSFTEKRIKENMQVFEFQLTSEDMKVLDGLNKNIRYMSGSRFQGHPDFPFLDEY 0.1739 +nadph None STPAITLENPDIKYPLRLIDKEVVNHDTRRFRFALPSPEHILGLPVGQEIYLSARIDGNLVIRPYTPVSSDDDKGFVDLVIKVYFKDTHPKFPAGGKMSQYLESMKIGDTIEFRGPNGLLVYQGKGKFAIRPDKKSSPVIKTVKSVGMIAGGTGITPMLQVIRAIMKDPDDHTVCHLLFANQTEKDILLRPELEELRNEHSARFKLWYTVDRAPEAWDYSQGFVNEEMIRDHLPPPEEEPLVLMCGPPPMIQYACLPNLERVGHPKERCFAF None +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 STPAITLENPDIKYPLRLIDKEVVNHDTRRFRFALPSPEHILGLPVGQHIYLSARIDGNLVIAPYTPVSSDDDKGFVDLVIKVYFKDTHPKFPAGGKMSQYLESMKIGDTIEFRGPNGLLVYQGKGKFAIRPDKKSSPVIKTVKSVGMIAGGTGITPMLQVIRAIMKDPDDHTVCHLLFANQTEKDILLRPELEELRNEHSARFKLWYTVDRAPEAWDYSQGFVNEEMIRDHLPPPEEEPLVLMCGPPPMIQYACLPNLERVGHPKERCFAF 257.3519 +nadph C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O MNSKQQTVRLSDGHFIPVLGFGTYAPREVPKSKALEATKIAIDAGFRHIDSAAVYQNEKEVGLAIRSKIADGTVKREDIFYTSKVWCTFNHPERVQVCLEQSLKQLQLEYVDLYLIHFPMALKPEEDLKAKDENEKLLFDVVDICDTWKAMEKCKDAGLAKSIGVSNFNRRQLEKILNKPGLKHRPVCNQVECHPYLNQRKLLDFCKSKDIVLVAYSALGSHRETRCVDKSLPVLLADPVLCAIAKKYNWTPALIALRYQLERGVVVLAKSFTEKRIKENMQVFEFQLTSEDMKVLDGLNKNIRYMSGSRFQGHPDFPFLDEY 0.1201 +nadph C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 MDSKHQCVKLNDGHFMPVLGFGTYAPPEVPRSKALEVTKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSTFHRPELVRPALENSLKKAQLDYVDLYLIHSPMSLKPGEELSPTDENGKVIFDIVDLCTTWEAMEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNRSKLLDFCKSKDIVLVAYSALGSQRDKRWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTAEDMKAIDGLDRNLHYFNSDSFASHPNYPYSDEY 0.0339 +nadph OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO MAPLKLNSRNLSQIAAAGGALVKIPTYQRGRAVKEGIVHIGVGGFHRAHLAVYIDQLMQKHGVNDYAICGVGLQPFDSAMRDALASQDHLYTLIERSAKGSFAHVIGSINSYLFAPDNREAVIAKMAHPDTKIVSLTITESGYYYNENTHELQSEHPDIQFDLDPANEKAPRTTFGFLYAGLTRRYQQGLKPFTVMSCDNMQKNGSITRHMLESFARLRNPEVAEWIAEEGAFPNAMVDRITPQTSETDKTALAEKFGIVDSWPVVTEPFTQWVIEDQFSDGRPPFEKVGVQVVKDVHAVEQFEKHKLRLLNGSHSALGYPGQLAGFQYVHEVMANPLFRKFVWQMMQEEVKPLLPEIPGVDIDEYCNTLIERFTNPTIMDQLPRICLNASGKIPQFIMPSIAEAIWETGPFRRLCFVAAAWFHYIKGVDDRGKPFEVVDPMREELQAKARAGGNDPSELLSIKSLFGDDLRNDERFLREITTAMNDIARDGIMKTLPKYIN 138.1764 +nadph O=C1C(=O)c2ccccc2-c2ccccc21 MATGQKLMRAVRVFEFGGPEVLKLRSDIAVPIPKDHQVLIKVHACGVNPVETYIRSGTASRKPLLPYTPGSDVAGVIEAVGDNASAFKKGDRVFTSSTISGGYAEYALAADHTVYKLPEKLDFKQGAAIGIPYFTAYRALIHSACVKAGESVLVHGASGGVGLAACQIARAYGLKILGTAGTEEGQKIVLQNGAHEVFNHREVNYIDKIKKYVGEKGIDIIIEMLANVNLSKDLSLLSHGGRVIVVGSRGTIEINPRDTMAKESSIIGVTLFSSTKEEFQQYAAALQAGMEIGWLKPVIGSQYPLEKVAEAHENIIHGSGATGKMILLL 1.2834 +nadph OC1OC[C@@H](O)[C@@H](O)[C@H]1O MSSGRTVTLNTGYKIPQIGYGTWQAAPGEVGAGVFEALKVGYRHLDLAKVYGNQKEVGEGIKKALAEVPGLKREDIFITSKLWNNSHKPEDVEPALDDTLAELGLDYLDLYLIHWPVAFAPGADLFPKSEDGSEVQLNQNVSIVQTWKAMTELPKSKVRSVGVSNFTIEHLDAVIEATGVVPAVNQIERHPRLPNQPLIDYCAKKGIIITAYSAFGNNTKGLPLLVSSDEVKAVADNLSKKQGKTVTPAQVILAWSQIGGHTVIPKSVTKARIAENFQEVELDDEAIAALNKLGEKPQRFNIPYTYKPRWNINLFNTEEEKAAAHTAVIKL 5.4004 +nadph O=C([O-])C[C@H](O)C(=O)[O-] MGLSTVYSPAGPRLVPAPLGRCRSAQPRRPRRAPLATVRCSVDATKQAQDGVATAVATEAPASRKECFGVFCTTYDLKAEDKTKSWRKLVNVAVSGAAGMISNHLLFKLASGEVFGQDQPIALKLLGSERSFQALEGVAMELEDSLYPLLREVSIGIDPYVVFQDVDWALLIGAKPRGPGMERAALLDINGQIFADQGKALNAVASRNDEVLVVGNPCNTNALICLKNAPNIPAKNFHALTRLDENRAKCQLALKAGVFYDKVSNVTIWGNHSTTQVPDFLNAKIDGRPVKEVIKDTKWLEEEFTLTVQKRGGVLIQKWGRSSAASTAVSIVDAIRSLVTPTPEGDWFSTGVYTTGNPYGIAEDIVFSMPCRSKGDGDYELASDVLMDDFLWERIKKSEAELLAEKKCVAHLTGEGNAFCDLPEDTMLPGEV 44.1859 +nadph [Mg+2] MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKEAIAEKRASWRKATENGFKVGTYEELIPQADLVINLTPDKQHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG 0.5010 +nadph CC(=O)C(=O)[O-] MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKEAIAEKRASWRKATENGFKVGTYEELIPQADLVINLTPDKQHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG 0.4286 +nadph O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1 MLEQPYLDLAKKVLDEGHFKPDQTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV 0.2180 +nadph O=C(O)C(=O)COP(=O)(O)O MAKVSLEKDKIKFLLVEGVHQKALESLRAAGYTNIEFHKGALDDEQLKESIRDAHFIGLRSRTHLTEDVINAAEKLVAIGCFCIGTNQVDLDAAAKRGIPVFNAPFSNTRSVAELVIGELLLLLRGVPEANAKAHRGVWNKLAAGSFEARGKKLGIIGYGHIGTQLGILAESLGMYVYFYDIENKLPLGNATQVQHLSDLLNMSDVVSLHVPENPSTKNMMGAKEISLMKPGSLLINASRGTVVDIPALCDALASKHLAGAAIDVFPTEPATNSDPFTSPLCEFDNVLLTPHIGGSTQEAQENIGLEVAGKLIKYSDNGSTLSAVNFPEVSLPLHGGRRLMHIHENRPGVLTALNKIFAEQGVNIAAQYLQTSAQMGYVVIDIEADEDVAEKALQAMKAIPGTIRARLLY 1.9610 +nadph N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21 MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRDLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV 0.8193 +nadph O=CCCC(=O)O MPLVSLSFASSSSKAMALCSICPRIPLRFRPKPISPFLSKPQICLAYRVYSSLQSTTPSTRDELGTVSIGFLGMGIMGSPMAQNLIKAGCDVTVWNRTKSKCDPLVGLGAKYKSSPEEVTATCDLTFAMLADPESAIDVACGKNGAIFGISSGKGYVDVSTVDVASSILISKQIKDTGALFLEAPVSGSKKPAEDGQLIFLTAGDKPLYEKAAPFLDIMGKSKFYLGEVGNGAAMKLVVNMIMGSMMASFAEGILLSQKVGLDPNVLVEVVSQGAINAPMYSLKGPSMIKSVYPTAFPLKHQQKDMRLALGLAESVSQSTPIAAAANELYKVAKSYGLSDEDFSAVIEALKAAKSREA 34.4977 +nadph None MADADLDKQVNTAGAWPIATGGYYSQHNSPLAQINKSNVKNVKAAWSFSTGVLNGHEGAPLVIGDMMYVHSAFPNNTYALNLNDPGKIVWQHKPKQDASTKAVMCCDVVDRGLAYGAGQIVKKQANGHLLALDAKTGKINWEVEVCDPKVGSTLTQAPFVAKDTVLMGCSGAELGVRGAVNAFDLKTGELKWRAFATGSDDSVRLAKDFNSANPHYGQFGLGTKTWEGDAWKIGGGTNWGWYAYDPKLNLFYYGSGNPAPWNETMRPGDNKWTMTIWGRDLDTGMAKWGYQKTPHDEWDFAGVNQMVLTDQPVNGKMTPLLSHIDRNGILYTLNRENGNLIVAEKVDPAVNVFKKVDLKTGTPVRDPEFATRMDHKGTNICPSAMGFHNQGVDSYDPESRTLYAGLNHICMDWEPFMLPYRAGQFFVGATLAMYPGPNGPTKKEMGQIRAFDLTTGKAKWTKWEKFAAWGGTLYTKGGLVWYATLDGYLKALDNKDGKELWNFKMPSGGIGSPMTYSFKGKQYIGSMYGVGGWPGVGLVFDLTDPSAGLGAVGAFRELQNHTQMGGGLMVFSL None +nadph [Mg+2] MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCNTLYQFYVNDGKLSLQLYQRSADIFLGVPFDIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV 4.2802 +nadph N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21 MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIHDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV 0.1369 +4-oxonon-2-enal O=O MFLDTTPFRADEPYDVFIAGSGPIGATFAKLCVDANLRVCMVEIGAADSFTSKPMKGDPNAPRSVQFGPGQVPIPGYHKKNEIEYQKDIDRFVNVIKGALSTCSIPTSNNHIATLDPSVVSNSLDKPFISLGKNPAQNPFVNLGAEAVTRGVGGMSTHWTCATPEFFAPADFNAPHRERPKLSTDAAEDARIWKDLYAQAKEIIGTSTTEFDHSIRHNLVLRKYNDIFQKENVIREFSPLPLACHRLTDPDYVEWHATDRILEELFTDPVKRGRFTLLTNHRCTKLVFKHYRPGEENEVDYALVEDLLPHMQNPGNPASVKKIYARSYVVACGAVATAQVLANSHIPPDDVVIPFPGGEKGSGGGERDATIPTPLMPMLGKYITEQPMTFCQVVLDSSLMEVVRNPPWPGLDWWKEKVARHVEAFPNDPIPIPFRDPEPQVTIKFTEEHPWHVQIHRDAFSYGAVAENMDTRVIVDYRFFGYTEPQEANELVFQQHYRDAYDMPQPTFKFTMSQDDRARARRMMDDMCNIALKIGGYLPGSEPQFMTPGLALHLAGTTRCGLDTQKTVGNTHCKVHNFNNLYVGGNGVIETGFAANPTLTSICYAIRASNDIIAKFGRHRG 54.9071 +4-oxonon-2-enal OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O MFLDTTPFRADEPYDVFIAGSGPIGATFAKLCVDANLRVCMVEIGAADSFTSKPMKGDPNAPRSVQFGPGQVPIPGYHKKNEIEYQKDIDRFVNVIKGALSTCSIPTSNNHIATLDPSVVSNSLDKPFISLGKNPAQNPFVNLGAEAVTRGVGGMSTHWTCATPEFFAPADFNAPHRERPKLSTDAAEDARIWKDLYAQAKEIIGTSTTEFDHSIRHNLVLRKYNDIFQKENVIREFSPLPLACHRLTDPDYVEWHATDRILEELFTDPVKRGRFTLLTNHRCTKLVFKHYRPGEENEVDYALVEDLLPHMQNPGNPASVKKIYARSYVVACGAVATAQVLANSHIPPDDVVIPFPGGEKGSGGGERDATIPTPLMPMLGKYITEQPMTFCQVVLDSSLMEVVRNPPWPGLDWWKEKVARHVEAFPNDPIPIPFRDPEPQVTIKFTEEHPWHVQIHRDAFSYGAVAENMDTRVIVDYRFFGYTEPQEANELVFQQHYRDAYDMPQPTFKFTMSQDDRARARRMMDDMCNIALKIGGYLPGSEPQFMTPGLALHLAGTTRCGLDTQKTVGNTHCKVHNFNNLYVGGNGVIETGFAANPTLTSICYAIRASNDIIAKFGRHRG 45.3424 +menadione OCC1(O)OC[C@H](O)[C@@H](O)[C@@H]1O MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ 62.1024 +menadione C=CCc1ccc(O)c(OC)c1 MSKTQEFRPLTLPPKLSLSDFNEFIQDIIRIVGSENVEVISSKDQIVDGSYMKPTHTHDPHHVMDQDYFLASAIVAPRNVADVQSIVGLANKFSFPLWPISIGRNSGYGGAAPRVSGSVVLDMGKNMNRVLEVNVEGAYCVVEPGVTYHDLHNYLEANNLRDKLWLDVPDLGGGSVLGNAVERGVGYTPYGDHWMMHSGMEVVLANGELLRTGMGALPDPKRPETMGLKPEDQPWSKIAHLFPYGFGPYIDGLFSQSNMGIVTKIGIWLMPNPRGYQSYLITLPKDGDLKQAVDIIRPLRLGMALQNVPTIRHILLDAAVLGDKRSYSSRTEPLSDEELDKIAKQLNLGRWNFYGALYGPEPIRRVLWETIKDAFSAIPGVKFYFPEDTPENSVLRVRDKTMQGIPTYDELKWIDWLPNGAHLFFSPIAKVSGEDAMMQYAVTKKRCQEAGLDFIGTFTVGMREMHHIVCIVFNKKDLIQKRKVQWLMRTLIDDCAANGWGEYRTHLAFMDQIMETYNWNNSSFLRFNEVLKNAVDPNGIIAPGKSGVWPSQYSHVTWKL 1.4948 +menadione N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21 MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAM 0.4027 +menadione OCc1cccc(F)c1 MSFGALRQLLLIACLALPSLAATNLPTADFDYVVVGAGNAGNVVAARLTEDPDVSVLVLEAGVSDENVLGAEAPLLAPGLVPNSIFDWNYTTTAQAGYNGRSIAYPRGRMLGGSSSVHYMVMMRGSTEDFDRYAAVTGDEGWNWDNIQQFVRKNEMVVPPADNHNTSGEFIPAVHGTNGSVSISLPGFPTPLDDRVLATTQEQSEEFFFNPDMGTGHPLGISWSIASVGNGQRSSSSTAYLRPAQSRPNLSVLINAQVTKLVNSGTTNGLPAFRCVEYAEQEGAPTTTVCAKKEVVLSAGSVGTPILLQLSGIGDENDLSSVGIDTIVNNPSVGRNLSDHLLLPAAFFVNSNQTFDNIFRDSSEFNVDLDQWTNTRTGPLTALIANHLAWLRLPSNSSIFQTFPDPAAGPNSAHWETIFSNQWFHPAIPRPDTGSFMSVTNALISPVARGDIKLATSNPFDKPLINPQYLSTEFDIFTMIQAVKSNLRFLSGQAWADFVIRPFDPRLRDPTDDAAIESYIRDNANTIFHPVGTASMSPRGASWGVVDPDLKVKGVDGLRIVDGSILPFAPNAHTQGPIYLVGKQGADLIKADQ 10.4897 +menadione N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21 MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAW 0.2294 +menadione N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2 MLKREMNIADYDAELWQAMEQEKVRQEEHIELIASENYTSPRVMQAQGSQLTNKFAEGYPGKRYYGGCEYVDIVEQLAIDRAKELFGADYANVQPHSGSQANFAVYTALLEPGDTVLGMNLAHGGHLTHGSPVNFSGKLYNIVPYGIDATGHIDYADLEKQAKEHKPKMIIGGFSAYSGVVDWAKMREIADSIGAYLFVDMAHVAGLVAAGVYPNPVPHAHVVTTTTHKTLAGPRGGLILAKGGSEELYKKLNSAVFPGGQGGPLMHVIAGKAVALKEAMEPEFKTYQQQVAKNAKAMVEVFLERGYKVVSGGTDNHLFLVDLVDKNLTGKEADAALGRANITVNKNSVPNDPKSPFVTSGIRVGTPAITRRGFKEAEAKELAGWMCDVLDSINDEAVIERIKGKVLDICARYPVYA 1.4558 +menadione O=O MSQNLFNVEDYRKLRQKRLPKMVYDYLEGGAEDEYGVKHNRDVFQQWRFKPKRLVDVSRRSLQAEVLGKRQSMPLLIGPTGLNGALWPKGDLALARAATKAGIPFVLSTASNMSIEDLARQCDGDLWFQLYVIHREIAQGMVLKALHTGYTTLVLTTDVAVNGYRERDLHNRFKIPMSYSAKVVLDGCLHPRWSLDFVRHGMPQLANFVSSQTSSLEMQAALMSRQMDASFNWEALRWLRDLWPHKLLVKGLLSAEDADRCIAEGADGVILSNHGGRQLDCAISPMEVLAQSVAKTGKPVLIDSGFRRGSDIVKALALGAEAVLLGRATLYGLAARGETGVDEVLTLLKADIDRTLAQIGCPDITSLSPDYLQNEGVTNTAPVDHLIGKGTHA 0.3571 +4-benzoylpyridine O=C(O)CCC(=O)C(=O)O MTVNPITHYIGSFIDEFALSGITDAVVCPGSRSTPLAVLCAAHPDISVHVQIDERSAGFFALGLAKAKQRPVLLICTSGTAAANFYPAVVEAHYSRVPIIVLTADRPHELREVGAPQAINQHFLFGNFVKFFTDSALPEESPQMLRYIRTLASRAAGEAQKRPMGPVHVNVPLREPLMPDLSDEPFGRMRTGRHVSVKTGTQSVDRESLSDVAEMLAEAEKGMIVCGELHSDADKENIIALSKALQYPILADPLSNLRNGVHDKSTVIDAYDSFLKDDELKRKLRPDVVIRFGPMPVSKPVFLWLKDDPTIQQIVIDEDGGWRDPTQASAHMIHCNASVFAEEIMAGLTAATRSSEWLEKWQFVNGRFREHLQTISSEDVSFEGNLYRILQHLVPENSSLFVGNSMPIADVDTFFEKQDRPFRIYSNRGANGIDGVVSSAMGVCEGTKAPVTLVIGDLSFYHDLNGLLAAKKLGIPLTVILVNNDGGGIFSFLPQASEKTHFEDLFGTPTGLDFKHAAALYGGTYSCPASWDEFKTAYAPQADKPGLHLIEIKTDRQSRVQLHRDMLNEAVREVKKQWEL 0.0450 +p-nitrobenzaldehyde COc1cccc(OC)c1O MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDPHK 46.9932 +p-nitrobenzaldehyde O=C(O)CCC(=O)C(=O)O MTVNPITHYIGSFIDEFALSGITDAVVCPGSRSTPLAVLCAAHPDISVHVQIDERSAGFFALGLAKAKQRPVLLICTSGTAAANFYPAVVEAHYSRVPIIVLTADRPHELREVGAPQAINQHFLFGNFVKFFTDSALPEESPQMLRYIRTLASRAAGEAQKRPMGPVHVNVPLREPLMPDLSDEPFGRMRTGRHVSVKTGTQSVDRESLSDVAEMLAEAEKGMIVCGELHSDADKENIIALSKALQYPILADPLSNLRNGVHDKSTVIDAYDSFLKDDELKRKLRPDVVIRFGPMPVSKPVFLWLKDDPTIQQIVIDEDGGWRDPTQASAHMIHCNASVFAEEIMAGLTAATRSSEWLEKWQFVNGRFREHLQTISSEDVSFEGNLYRILQHLVPENSSLFVGNSMPIRDVDTFFEKQDRPFRIYSNRGANGIDGVVSSAMGVCEGTKAPVTLVIGDLSFYHDLNGLLAAKKLGIPLTVILVNNDGGGIFSFAPQASEKTHFEDLFGTPTGLDFKHAAALYGGTYSCPASWDEFKTAYAPQADKPGLHLIEIKTDRQSRVQLHRDMLNEAVREVKKQWEL 0.0817 +menadione N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1O MLNNAMSVVILAAGKGTRMYSDLPAVLHTLAGKAMVQHVIDAANELGAAHVHLVYGHGGDLLKQALKDDNLNWVLQAEQLGTGHAMQQAAPFFADDEDILMLYGDVPLISVETLQRLRDAKPQGGIGLLTVKLDDPTGYGRITRENGKVTGIVEHKDATDEQRQIQEINTGILIANGADMKRWLAKLTNNNAQGEYYITDIIALAYQEGREIVAVHPQRLSEVEGVNNRLQLSRLERVYQSEQAEKLLLAGVMLRDPARFDLRGTLTHGRDVEIDTNVIIEGNVTLGHRVKIGTGCVIKNSVIGDDCEISPYTVVEDANLAAACTIGPFARLRPGAELLEGAHVGNFVEMKKARLGKGSKAGHLTYLGDAEIGDNVNIGAGTITCNYDGANKFKTIIGDDVFVGSDTQLVAPVTVGKGATIAAGTTVTRNVGENALAISRVPQTQKEGWRRPVKKK 104.4047 +menadione COc1cccc(OC)c1O MDRRGFNRRVLLGGAAAATSLSIAPEVAGAAPAAKGITARTAPAGGEVRHLKMYAEKLADGQMGYGFEKGKASVPGPLIEVNEGDTLHIEFTNTMDVRASLHVHGLDYEISSDGTAMNKSDVEPGGTRTYTWRTHKPGRRDDGTWRPGSAGYWHYHDHVVGTEHGTGGIRNGLYGPVIVRRKGDVLPDATHTIVFNDMTINNRKPHTGPDFEATVGDRVEIVMITHGEYYHTFHMHGHRWADNRTGILTGPDDPSRVIDNKITGPADSFGFQIIAGEGVGAGAWMYHCHVQSHSDMGMVGLFLVKKPDGTIPGYEPHEHGGATAKSGESGEPTGGAAAHEHEH 24.2075 +menadiol CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MGLRTAKKRGLGGGGKWKREEGGGTRGRREVRPACFLQSGGRGDPGDVGGPAGNPGCSPHPRAATRPPPLPAHTPAHTPEWCGAASAEAAEPRRAGPHLCIPAPGLTKTPILEKVPRKMAAKTPSSEESGLPKLPVPPLQQTLATYLQCMRHLVSEEQFRKSQAIVQQFGAPGGLGETLQQKLLERQEKTANWVSEYWLNDMYLNNRLAPPVNSSPAVIFARQHFPGTDDQLRFAASLISGVLSYKALLDSHSIPTDCAKGQLSGQPLCMKQYYGLFSSYRLPGHTQDTLVAQNSSIMPEPEHVIVACCNQFFVLDVVINFRRLSEGDLFTQLRKIVKMASNEDERLPPIGLLTSDGRSEWAEARTVLVKDSTNRDSLDMIERCICLVCLDAPGGVELSDTHRALQLLHGGGYSKNGANRWYDKSLQFVVGRDGTCGVVCEHSPFDGIVLVQCTEHLLKHVTQSSRKLIRADSVSELPAPRRLRWKCSPEIQGHLASSAEKLQRIVKNLDFIVYKFDNYGKTFIKKQKCSPDAFIQVALQLAFYRLHRRLVPTYESASIRRFQEGRVDNIRSATPEALAFVRAVTDHKAAVPASEKLLLLKDAIRAQTAYTVMAITGMAIDNHLLALRELARAMCKELPEMFMDETYLMSNRFVLSTSQVPTTTEMFCCYGPVVPNGYGACYNPQPETILFCISSFHSCKETSSSKFAKAVEESLIDMRDLCSLLPPTESKPLATKEKATRPSQGHQP 58.8030 +menadiol CC(=O)OP(=O)(O)O MVTFLEKISERAKKLNKTIALPETEDIRTLQAAAKILERGIADIVLVGNEADIKALAGDLDLSKAKIVDPKTYEKKDEYINAFYELRKHKGITLENAAEIMSDYVYFAVMMAKLGEVDGVVSGAAHSSSDTLRPAVQIVKTAKGAALASAFFIISVPDCEYGSDGTFLFADSGMVEMPSVEDVANIAVISAKTFELLVQDVPKVAMLSYSTKGSAKSKLTEATIASTKLAQELAPDIAIDGELQVDAAIVPKVAASKAPGSPVAGKANVFIFPDLNCGNIAYKIAQRLAKAEAYGPITQGLAKPINDLSRGASDEDIVGAVAITCVQAAAQDK 1268.5895 +daunorubicin CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MGALDRRGFNRRVLLGGAAVATSLSLAPEARSDAGPAQAAPGGEVRRIKLYAERLADGQMGYGLEKGRATIPGPLIELNEGDTLHIEFENTMDVRASLHVHGLDYEVSSDGTTLNKSDVEPGGTRTYTWRTHAPGRRSDGTWRAGSAGYWHYHDHVVGTEHGTGGIRKGLYGPVIVRRKGDVLPDATHTIVFNDMLINNRPAHSGPNFEATVGDRVEFVMITHGEYYHTFHMHGHRWADNRTGMLTGPDDPSQVVDNKIVGPADSFGFQVIAGEGVGAGAWMYHCHVQSHSDMGMVGLFLVKKTDGTIPGYEPHEHSGQRAEHHH 642.2385 +daunorubicin CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS MVTFLEKISERAKKLNKTIALPETEDIRTLQAAAKILERGIADIVLVGNEADIKALAGDLDLSKAKIVDPKTYEKKDEYINAFYELRKHKGITLENAAEIMSDYVYFAVMMAKLGEVDGVVSGAAHSSSDTLRPAVQIVKTAKGAALASAFFIISVPDCEYGSDGTFLFADSGMVEMPSVEDVANIAVISAKTFELLVQDVPKVAMLSYSTKGSAKSKLTEATIASTKLAQELAPDIAIDGELQVDAAIVPKVAASKAPGSPVAGKANVFIFPDLNCGNIAYKIAQRLAKAEAYGPITQGLAKPINDLSQGCSDEDIVGAVAITCVQAAAQDK 98.6301 +4-benzoylpyridine COc1ccccc1O MFPGARILATLTLALHLLHGAHAAIGPAGNMYIVNEDVSPDGFARSAVVARSVPATDPTPATASIPGVLVQGNKGDNFQLNVVNQLSDTTMLKTTSIHWHGFFQAGSSWADGPAFVTQCPVASGDSFLYNFNVPDQAGTFWYHSHLSTQYCDGLRGPFVVYDPSDPHLSLYDIDNADTVITLEDWYHIVAPQNAAIPTPDSTLINGKGRYAGGPTSPLAIINVESNKRYRFRLVSMSCDPNFTFSIDGHSLLVIEADAVNIVPITVDSIQIFAGQRYSFVLTANQAVDNYWIRANPNLGSTGFVGGINSAILRYAGATEDDPTTTSSTSTPLLETNLVPLENPGAPGPPVPGGADININLAMAFDFTTFELTINGVPFLPPTAPVLLQILSGASTAASLLPSGSIYELEANKVVEISMPALAVGGPHPFHLHGHTFDVIRSAGSTTYNFDTPARRDVVNTGTGANDNVTIRFVTDNPGPWFLHCHIDWHLEIGLAVVFAEDVTSISAPPAAWDDLCPIYNALSDNDKGGIVPS 16.8162 +nadph CC(N)Cc1c[nH]c2ccccc12 MSTPSVHCLKPSPLHLPSGIPGSPGRQRRHTLPANEFRCLTPEDAAGVFEIEREAFISVSGNCPLNLDEVQHFLTLCPELSLGWFVEGRLVAFIIGSLWDEERLTQESLALHRPRGHSAHLHALAVHRSFRQQGKGSVLLWRYLHHVGAQPAVRRAVLMCEDALVPFFQRFGFHPAGPCAIVVGSLTFTEMHCSLRGHAALRRNSDR 2.4052 +nadp+ OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O MATDRLTRVHELRERLDETLSANRNEILALLSRIEGKGKGILQHHQVIAEFEEIPEESRQKLTDGAFGEVLRSTQEAIVLPPWVALAVRPRPGVWEYLRVNVHALVVEVLQPAEYLRFKEELVDGSSNGNFVLELDFEPFTASFPRPTLNKSIGNGVQFLNRHLSAKLFHDKESLHPLLEFLRLHSVKGKTLMLNDRIQNPDALQHVLRKAEEYLGTVPPETPYSAFEHKFQEIGLERGWGDNAERVLESIQLLLDLLEAPDPCTLETFLGRIPMVFNVVILSPHGYFAQDNVLGYPDTGGQVVYILDQVRALENEMLHRIKQQGLDIVPRILIITRLLPDAVGTTCGQRLEKVFGTEHSHILRVPFRTENGIVRKWISRFEVWPYLETYTEDVAHELAKELQGKPDLIVGNYSDGNIVASLLAHKLGVTQCTIAHALEKTKYPESDIYWKKLEERYHFSCQFTADLFAMNHTDFIITSTFQEIAGSKDTVGQYESHTAFTLPGLYRVVHGIDVFDPKFNIVSPGADQTIYFPHTETSRRLTSFHTEIEELLYSSVENEEHICVLKDRSKPIIFTMARLDRVKNITGLVEWYGKNAKLRELVNLVVVAGDRRKESKDLEEKAEMKKMYSLIETYKLNGQFRWISSQMNRVRNGELYRVIADTKGAFVQPAVYEAFGLTVVEAMTCGLPTFATCNGGPAEIIVHGKSGFHIDPYHGDRAADLLVEFFEKVKVDPSHWDKISQAGLQRIEEKYTWQIYSQRLLTLTGVYGFWKHVSNLDRRESRRYLEMFYALKYRKLAESVPLAVE 0.2533 +sinapoyl aldehyde O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MKDTIVLYPNLGRGHLVSMVELGKLILTHHPSLSITILILTPPTTPSTTTTTLACDSNAQYIATVTATTPSITFHRVPLAALPFNTPFLPPHLLSLELTRHSTQNIAVALQTLAKASNLKAIVIAFMNFNDPKALTENLNNNVPTYFYYTSGASTLALLLYYPTIHPTLIEKKDTDQPLQIQIPGLSTITADDFPNECKDPLSYACQVFLQIAETMMGGAGIIVNTFEAIEEEAIRALSEDATVPPPLFCVGPVISAPYGEEDKGCLSWLNLQPSQSVVLLCFGSMGRFSRAQLKEIAIGLEKSEQRFLWVVRTELGGADDSAEELSLDELLPEGFLERTKEKGMVVRDWAPQAAILSHDSVGGFVTHCGWNSVLEAVCEGVPMVAWPLYAEQKMNRMVMVKEMKVALAVNENKDGFVSSTELGDRVRELMESDKGKEIRQRIFKMKMSAAEAMAEGGTSRASLDKLAKLWKQS 1.0794 +coniferaldehyde COc1ccccc1O MNTDRRTLLKLTAGLLLSPLARGQASFPEPPVLKSREGLLEVRLKAAPTPVTVAGREARLWTYGGSFPGPTLRVRPGDTVRLELENLLPESTNLHWHGLPISPKVDDPFLEIPPRETWSYVFTVPQDLAGTFWYHPHLHGRVAPQLFAGLAGAIVVESPVDGIPELREAEEHLLVLKDLELASGRPAAHTPMDWINGKEGNLLLVNGASRPTLRASKATLRLRLLNASNARYYRLQLEGHPLYLIASDGGFLEEPYEVPELLLAPGERAEVLVRFQKEGAFRLLALPYDRGVHMMGGMEHMGHGGMAMGTSQRPQTLLTLVAPPRPKPLPLPKALAKLPALSPNQARVTRRITFTEDMMAGRFFINGKTFDHRRVDFRGRVGDLEVWELENQGDMDHPFHLHTHPFQVLSVNGKAFPYRALKDVVNLKAKEVVRLLVPLKDLPGKTVFHCHIVEHEDRGMMGVLEVG 0.1605 +nadph COc1ccccc1O MAKFQSLLTFITLSLVASVYASIGPVADLTISNGAVSPDGFSRQAILVNDVFPSPLITGNKGDRFQLNVIDNMTNHTMLKSTSIHWHGFFQHGTNWADGPAFVNQCPISTGHAFLYDFQVPDQAGTFWYHSHLSTQYCDGLRGPIVVYDPQDPHKSLYDVDDDSTVITLADWYHLAAKVGPAVPTADATLINGLGRSISTLNADLAVITVTKGKRYRFRLVSLSCDPNHTFSIDGHSLTVIEADSVNLKPQTVDSIQIFAAQRYSFVLNADQDVDNYWIRALPNSGTRNFDGGVNSAILRYDGAAPVEPTTTQTPSTQPLVESALTTLEGTAAPGNPTPGGVDLALNMAFGFAGGRFTINGASFTPPTVPVLLQILSGAQSAQDLLPSGSVYSLPANADIEISLPATSAAPGFPHPFHLHGHTFAVVRSAGSSTYNYANPVYRDVVSTGSPGDNVTIRFRTDNPGPWFLHCHIDFHLEAGFAVVMAEDIPDVAATNPVPQAWSDLCPTYDALSPDDQ 26.7619 +nadph COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O MQRRDFLKLTAAVGMASALPLWSRAVFAASRPALPIPSLLAADARNRIALRIQAGKTRFGALNATTWGYNGSLLGPALQLTQGKTVTVDITNQLAEETTLHRHGLEVPGEVDGGPQGVIAPGATRTVSFTPTQRAATCWFHPHQHGSTGRQVAMGLAGLVLIEDEESGRLLLPKQWGIDDVPVIVQDKKFTAAGEIDYQLDVMSAAVGWFGDTLLTNGALYPEHAAPRGWLRLRLLNGCNARSLNFATSDKRPLYVVASDGGLLAEPVKVDELPVLMGERFEVLVDTSDGKPFDLVTLPVSQMGMAVAPFDKPQPVLRVQPLVIPASGKLLDTLAALPALPSLTGLTQRQLQLSMDPMLDRMGLQALMEKYGDQAMAGMDHGMMGHGDMSDMGNMHHGDMSMNHGSGMEHGMSSGKGFDFHNANRINGKAFDMNEPMFAAARGQYERWVISGKGDMMLHPFHIHGTQFRILSENGKPPAAHRRGWKDTVRVEGDVSEVLVKFDHPAPKEFAYMAHCHLLEHEDTGMMLGFTV 1.2616 +nadph OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O MENGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYGEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMYEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGMSTVPEVIVARHCGLRVFGFSLITNAVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLPDKAS 16.3977 +d-glucuronate [Cu+2] MTGITRRRLLSLGAGAAFLTAIRPFDSIAQDAHMGHGAASSATATAGRPLPLPPLIEPDASGVVKLKVQTGRHSFEEGSEAASAGINGAYLGPLVRLKNGETVTLSVENGMDEETTLHWHGLFVPSVLDGGPHNLIEAGAEWKPKVTVNQPASFNWFHPHLHGNTARQAHMGIAGLMVVTDGKDAERGLPEDYGVDDIPLVLQDRRVIEGDKVYQPDIMDLMHGFRGDKLIVNGVVSPEARVPVSIVRLRILNGANARNFHVRLSDNRPLLVIASDGGFIGKPEAVERLTISPGERYEVLVDFSKGEAADLLTYGDDSGGDDLHLMRFVVDSTLRGKITAVPDRLDGPDAADEKLSVKRRSFFFDERMAENMKLMMAKPPVDPHAGHNMGNMDMSSMSGAMDHDMHGARTSADAGPALEALTSGVEMAIAGKPFDMDRIDVEAKLGSWEIWDLTTKEMPHPFHIHGASFRILSLNGKAPPAHQSGWKDTALINGKAEILVHFDREGAKSHPFMFHCHVLEHEDVGMMAQFVTV None +glyceraldehyde OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O MENGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYGEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMYEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGASTVPEVIVARHCGLRVFGFSLITNKVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLPDKAS 17.8098 +glyceraldehyde COc1cccc(OC)c1O MPDIFQQEARGWLRCGAPPFAGAVAGLTTKHGGESKGPFASLNMGLHVGDDRTDVVNNRRRLAEWLAFPLERWVCCEQVHGADIQKVTKSDRGNGAQDFATAVLGVDGLYTDEAGVLLALCFADCVPIYFVAPSAGLVGLAHAGWRGTAGGIAGHMVRLWQTREHIAPSDIYVAIGPAIGPCCYTVDDRVVDSLRPTLPPESPLPWRETSPGQYALDLKEANRLQLLAAGVPNSHIYVSERCTSCEEALFFSHRRDRGTTGRMLAFIGRREEWT 7.1847 +nadph CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MPDIFQQEARGWLRCGAPPFAGAVAGLTTKHGGESKGPFASLNMGLHVGDDRTVVVANRGRLAQWLSFPLERWVCCEQVHGADIRKVTKNERGNGAQDFATAVPGVDGLYTDEAEVLLALCFADCVPIYFVAPSAGLVGLAHAGWRGTAGGIAGHMVRLWQTREHIAPSDIYVAIGPAIGPCCYTVDDRVVDSLRPTLPPESPLPWRETSPGQYALDLKEANRLQLIAAGVPNSHIYVSERCTSCEEALFFSHRRDRGTTGRMLAFIGRREETA 32.7603 +nadph COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O MDRRKFIKTSLFSALGFSVGGLSLLSCGGGGTTGSSSGQGSGTLSKQSLNIPGYFLFPDGQRVSITAKWTTLEVIPGKSTDMLVYEIDNEYNPVIFLRKGQTFSADFVNNSGEDSIIHWHGFRAPWKSDGHPYYAVKDGETYSYPDFTIIDRSGTYFYHPHPHGRTGYQVYYGLAGMIIIEDEDEDNLKQALDLEYGVIDIPLIIQDKTFDSSGQLVYNPMGHMGFWGDTILVNLTPNPYMDVERKIYRFRILNGSNARPYRLALLRGNQRMRFWVIGVEGGLLDTPKEVNEILVAPGERIDILVDFRDASVNDVIKLYNFPHNLIGMGMIGMRMGMGMERGMGMGNGMNMDMGMADNSEFEVMEFRVTKDSAYDKSIPQRLSEVTPINTDGAQVQRITLGMRRMVFTINGETWEDGYANPQDINNPKVLFEQNNGDVVIIEYVNNTGMYHPMHIHGFQFQVLERSLGPLRATDLGWKDTVIVAPMETVRIAVDMSHPYNEHQIYLLHCHILEHHDEGMMVNYRVNA 18.6453 +nadph O=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O MKPYQRQFIEFALNKQVLKFGEFTLKSGRKSPYFFNAGLFNTGRDLALLGRFYAEALVDSGIEFDLLFGPAYKGIPIATTTAVALAEHHDKDLPYCFNRKEAQDHGEGGSLVGSALQGRVMLVDDVITAGTAIRESMEIIQAHGATLAGVLISLDRQERGRGEISAIQEVERDYGCKVISIITLKDLIAYLEEKPDMAEHLAAVRAYREEFGV 1.6241 +nadph None MNLEKFVDELPIPEVAEPVKKNPRQTYYEIAMEEVFLKVHSDLPPTKLWTYNGGLPGPTIKANRNEKVKVKWMNKLPLKHFLPVDHTIHAGHHDEPEVKTVVHLHGGVTPASSDGYPEAWFSRDFEATGPFFEREVYEYPNHQQACTLWYHDHAMALTRLNVYAGLAGFYLISDAFEKSLELPKDEYDIPLMIMDRTFQEDGALFYPSRPNNTPEDSDLPDPSIVPFFCGETILVNGKVWPYLEVEPRKYRFRILNASNTRTYELHLDNDATILQIGSDGGFLPRPVHHQSFSIAPAERFDVIIDFSAYENQTIVLKNKAGCGQEVNPETDANIMQFKVTRPLKGRAAKTLRPIFKPLPPLRPSRADNERTLTLTGTQDKYGRPILLLDNQFWNDPVTENPRLGSVEVWNIVNPTRGTHPIHLHLVQFRVIDRRPFDTDIYQSTGEIVYTGPNEAPPLHEQGYKDTIQAHAGEVIRIIARFVPYSGRYVWHCHILEHEDYDMMRPMDIIQ None +dihydroxyacetone O=P([O-])([O-])OP(=O)([O-])[O-] MKPYQRQFIEFALNKQVLQFGEFTLKSGRKSPYFFNAGLFNTGRDLALLGRFYAEALVDSGIEFDLLFGPAYKGIPIATTTAVALAEHHDKDLPYCFNRKEAKDHGEGGSLVGSALQGRVMLVDDVITAGTAIRESMEIIQAHGATLAGVLISLDRQERGRGEISAIQEVERDYGCKVISIITLKDLIAYLEEKPDMAEHLAAVRAYREEFGV 15.6131 +d-lactaldehyde [Cu+2] MKLNRRDFVRLAAMSVFAQPVLAALPSVEEARRFRLELRPEQRNWIPQSEMPVDLWGLSDSQLTLRQGEPVEIEVVNQLPEPTTLHWHGLRIENAMDGVSGLTQEPIPPGGTFTYRFTPEDAGTFWAHSHHKTYEQLARGLYLPVVVEEKIASDTDQDILMVIDDWRVNNEGQLDSESLGSLHEWAHGGRLGNFLTINKEVQPSFTVKAGSRVRLRLLNTANARIFAVDLPEVPAWILAKDGQPLANLMQVTETVVMAPAERYDLILDIPRDAEGQLSVTMPTDRAPIEMAYLQVEGLHESERVQSPDPLPANPIEEISPDQIPDHKLVLDMTGGAMGSMTQAVYNGQQMSMQELIQHRQIWAFNGVANRPLDPLLEARSGELVEIEIINNTGWAHGMHLHGHHFKADLARYNPDLWHDTLLMDSGESSRIRFIAGKPGSWLLHCHMIEHQAAGMVSWIKVIG None +p-nitrobenzaldehyde N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MKVIVLGSSHGGYEAVEELLNLHPDAEIQWYEKGDFISFLSCGMQLYLEGKVKDVNSVRYMTGEKMESRGVNVFSNTEITAIQPKEHQVTVKDLVSGEERVENYDKLIISPGAVPFELDIPGKDLDNIYLMRGRQWAIKLKQKTVDPEVNNVVVIGSGYIGIEAAEAFAKAGKKVTVIDILDRPLGVYLDKEFTDVLTEEMEANNITIATGETVERYEGDGRVQKIVTDKNAYDADLVVVAVGVRPNTAWLKGTLELHPNGLIKTDEYMRTSEPDVFAVGDATLIKYNPADTEVNIALATNARKQGRFAVKNLEEPVKPFPGVQGSSGLAVFDYKFASTGINEVMAQKLGKETKAVTVVEDYLMDFNPDKQKAWFKLVYDPETTQILGAQLMSKADLTANINAISLAIQAKMTIEDLAYADFFFQPAFDKPWNIINTAALEAVKQER 1.0650 +p-nitrobenzaldehyde CC1=CC(=O)c2c(O)cccc2C1=O MKVIVLGSSHGGYEAVEELLNLHPDAEIQWYEKGDFISFLSCGMQLYLEGKVKDVNSVRYMTGEKMESRGVNVFSNTEITAIQPKEHQVTVKDLVSGEERVENYDKLIISPGAVPFELDIPGKDLDNIYLMRGRQWAIKLKQKTVDPEVNNVVVIGSGYIGIEAAEAFAKAGKKVTVIDILDRPLGVYLDKEFTDVLTEEMEANNITIATGETVERYEGDGRVQKIVTDKNAYDADLVVVAVGVRPNTAWLKGTLELHPNGLIKTDEYMRTSEPDVFAVGDATLIKYNPADTEVNIALATNARKQGRFAVKNLEEPVKPFPGVQGSSGLAVFDYKFASTGINEVMAQKLGKETKAVTVVEDYLMDFNPDKQKAWFKLVYDPETTQILGAQLMSKADLTANINAISLAIQAKMTIEDLAYADFFFQPAFDKPWNIINTAALEAVKQER 2.0651 +p-nitrobenzaldehyde O=C1C(Cl)=C(Cl)C(=O)c2ccccc21 MKVIVLGSSHGGYEAVEELLNLHPDAEIQWYEKGDFISFLSCGMQLYLEGKVKDVNSVRYMTGEKMESRGVNVFSNTEITAIQPKEHQVTVKDLVSGEERVENYDKLIISPGAVPFELDIPGKDLDNIYLMRGRQWAIKLKQKTVDPEVNNVVVIGSGYIGIEAAEAFAKAGKKVTVIDILDRPLGVYLDKEFTDVLTEEMEANNITIATGETVERYEGDGRVQKIVTDKNAYDADLVVVAVGVRPNTAWLKGTLELHPNGLIKTDEYMRTSEPDVFAVGDATLIKYNPADTEVNIALATNARKQGRFAVKNLEEPVKPFPGVQGSSGLAVFDYKFASTGINEVMAQKLGKETKAVTVVEDYLMDFNPDKQKAWFKLVYDPETTQILGAQLMSKADLTANINAISLAIQAKMTIEDLAYADFFFQPAFDKPWNIINTAALEAVKQER 3.9459 +16-ketoestrone OO MSFKTLSALALALGAAVQFASAAVPLVQKRATCDDGRTTANAACCILFPILDDIQENLFDGAQCGEEVHESLRLTFHDAIGFSPTLGGGGADGSIIAFDTIETNFPANAGIDEIVSAQKPFVAKHNISAGDFIQFAGAVGVSNCPGGVRIPFFLGRPDAVAASPDHLVPEPFDSVDSILARMGDAGFSPVEVVWLLASHSIAAADKVDPSIPGTPFDSTPGVFDSQFFIETQLKGRLFPGTADNKGEAQSPLQGEIRLQSDHLLARDPQTACEWQSMVNNQPKIQNRFAATMSKMALLGQDKTKLIDCSDVIPTPPALVGAAHLPAGFSLSDVEQACAATPFPALTADPGPVTSVPPVPGS 1174.3379 +1-butanol OO MNPSLNAFRPGRLLVAASLTASLLSLSVQAATLTRDNGAPVGDNQNSQTAGPNGSVLLQDVQLLQKLQRFDRERIPERVVHARGTGAHGEFVASADISDLSMAKVFRKGEKTPVFVRFSAVVHGNHSPETLRDPRGFATKFYTADGNWDLVGNNFPTFFIRDAIKFPDMVHAFKPDPRSNLDDDSRRFDFFSHVPEATRTLTLLYSNEGTPASYREMDGNSVHAYKLVNARGEVHYVKFHWKSLQGQKNLDPKQVAEVQGRDYSHMTNDLVSAIRKGDFPKWDLYIQVLKPEDLAKFDFDPLDATKIWPGIPERKIGQMVLNRNVDNFFQETEQVAMAPSNLVPGIEPSEDRLLQGRLFAYADTQMYRVGANGLGLPVNRPRSEVNTVNQDGALNAGHSTSGVNYQPSRLDPREEQASARYVRTPLSGTTQQAKIQREQNFKQTGELFRSYGKKDQADLIASLGGALAITDDESKYIMLSYFYKADSDYGTGLAKVAGADLQRVRQLAAKLQD 16579.7285 +nad+ OO MKTQTKVMGGHVLLTVFTLCMLCSAVRAQLSPDIYAKSCPNLLQIVRDQVKIALKAEIRMAASLIRLHFHDCFVNGCDASVLLDGTNSEKLAIPNVNSVRGFEVIDTIKAAVENACPGVVSCADILTLAARDSVYLSGGPQWRVALGRKDGLVANQSSANNLPSPFEPLDAIIAKFAAVGLNVTDVVALSGAHTFGQAKCDLFSNRLFNFTGAGTPDSTLETTLLSDLQTVCPIGGNGNKTAPLDRNSTDAFDNNYFKNLLEGKGLLSSDQILFSSDLAVNTTKRLVEAYSRSQYLFFRDFTCSMIRMGSLVNGASGEVRTNCRVIN 2038.3324 +imp O=N[O-] QLNATFYSGTCPNASAIVRSTIQQAFQSDTRIGASLIRLHFHDCFVDGCDASILLDDSGSIQSEKNAGPNANSARGFNVVDNIKTALENTCPGVVSCSDILALASEASVSLTGGPSWTVLLGRRDSLTANLAGANSAIPSPFEGLSNITSKFSAVGLNTNDLVALSGAHTFGRARCGVFNNRLFNFSGTNGPDPTLNSTLLSSLQQLCPQNGSASTITNLDLSTPDAFDNNYFANLQSNNGLLQSDQELFSTLGSATIAVVTSFASNQTLFFQAFAQSMINMGNISPLTGSNGEIRLDCKKVDGS 12.8326 +imp N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MSKAIKYYYDFLSQPSRALWIAMKLGKTPFEDCPVALRKQEQLTDEYRSINRFQKVPAIVDGKFQLGESVSIVRYLADKGVFSEQLYPKTLEERARVDEFLEWQHFNVRLVCSLFFRQVWLLPAKGLAPAPKPEAVKKLIKDVESNLGLLERLWLEKDFLVGDKLTVADIFGSSEINQMKLCQYNVNEKQFPKVAKWMERVRDATNPYYDEAHSFVYKTSQQAVKAKN 1.3787 +h2o N[C@@H](CO)Cc1ccc(O)cc1 MHSPSSTSFTWILITLGCLAFYASLSDAQLTPTFYDTSCPNVSNIVRDIIINELRSDPRITASILRLHFHDCFVNGCDASILLDNTTSFLTEKDALGNANSARGFPTVDRIKAAVERACPRTVSCADVLTIAAQQSVNLAGGPSWRVPLGRRDSLQAFLDLANANLPAPFFTLPQLKDAFAKVGLDRPSDLVALSGGHTFGKNQCRFIMDRLYNFSNTGLPDPTLNTTYLQTLRQQCPLNGNQSVLVDFDLRTPTVFDNKYYVNLKEQKGLIQSDQELFSSPNATDTIPLVRSFADGTQKFFNAFVEAMNRMGNITPLTGTQGEIRLNCRVVNSNSLLHDIVEVVDFVSSM 44.0301 +3-acetylpyridine-adenine dinucleotide N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MVSQETIKHVKDLIAENEIFVASKTYCPYCHAALNTLFEKLKVPRSKVLVLQLNDMKEGADIQAALYEINGQRTVPNIYINGKHIGGNDDLQELRETGELEELLEPILAN 16.9853 +nad+ C=C(C)CCOP(=O)(O)OP(=O)(O)O MEAKIDELINNDPVWSSQNESLISKPYNHILLKPGKNFRLNLIVQINRVMNLPKDQLAIVSQIVELLHNSSLLIDDIEDNAPLRRGQTTSHLIFGVPSTINTANYMAFRAMQLVSQLTTKEPLYHNLITIFNEELINLARGQGLDIYWRDFLPEIIPTQEMYLNMVMNKTGGLFRLTLRLMEALSPSSHHGHSLVPFINLLGIIYQIRDDYLNLKDFQMSSEKGFAEDITEGKLSFPIVHALNFTKTKGQTEQHNEILRILLLRTSDKDIKLKLIQILEFDTNSLAYTKNFINQLVNMIKNDNENKYLPDLASHSDTATNLHDELLYIIDHLSEL 0.4460 +tropinone O=O MPVDKNLRDLEPGIHTDLEGRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQHQTSELWLKLLAHELRAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVLETLTPSEYMGFRDVLGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAGQARLREVLEAPSLYEEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPVFERIYENTDRYWREYSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTGGSSGVGFLQQALALTFFPELFDVRTSVGVDNRPPQGSADAGKR 14.6800 +nadph C=C(C)CCOP(=O)(O)OP(=O)(O)O MMLSATQPLSEKLPAHGCRHVAIIMDGNGRWAKKQGKIRAFGHKAGAKSVRRAVSFAANNGIEALTLYAFSSENWNAPAQEVSALMELFVWALDSEVKSLHRHNVRLRIIGDTSRFNSRLQERIRKSEALTAGNTGLTLNIAANYGGRWDIVQGVRQLAEKVQQGNLQPDQIDEEMLNQHVCMHELAPVDLVIRTGGEHRISNFLLWQIAYAELYFTDVLWPDFDEQDFEGALNAFANRERRFGGTEPGDETA 0.0412 +nadph N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MPVDKNLRDLEPGIHTDLEGRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQHQTSELWLKLLAHELRAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVLETLTPSEYMGFRDVLGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAGQARLREVLEAPSLYEEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPVFERIYENTDRYWREYSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTGGSSGVGFLQQALALTFFPELFDVRTSVGVDNRPPQGSADAGKR 8.6358 +epitestosterone Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1 MFSAGHKIKGTVVLMPKNELEVNPDGSAVDNLNAFLGRSVSLQLISATKADAHGKGKVGKDTFLEGINTSLPTLGAGESAFNIHFEWDGSMGIPGAFYIKNYMQVEFFLKSLTLEAISNQGTIRFVCNSWVYNTKLYKSVRIFFANHTYVPSETPAPLVSYREEELKSLRGNGTGERKEYDRIYDYDVYNDLGNPDKSEKLARPVLGGSSTFPYPRRGRTGRGPTVTDPNTEKQGEVFYVPRDENLGHLKSKDALEIGTKSLSQIVQPAFESAFDLKSTPIEFHSFQDVHDLYEGGIKLPRDVISTIIPLPVIKELYRTDGQHILKFPQPHVVQVSQSAWMTDEEFAREMIAGVNPCVIRGLEEFPPKSNLDPAIYGDQSSKITADSLDLDGYTMDEALGSRRLFMLDYHDIFMPYVRQINQLNSAKTYATRTILFLREDGTLKPVAIELSLPHSAGDLSAAVSQVVLPAKEGVESTIWLLAKAYVIVNDSCYHQLMSHWLNTHAAMEPFVIATHRHLSVLHPIYKLLTPHYRNNMNINALARQSLINANGIIETTFLPSKYSVEMSSAVYKNWVFTDQALPADLIKRGVAIKDPSTPHGVRLLIEDYPYAADGLEIWAAIKTWVQEYVPLYYARDDDVKNDSELQHWWKEAVEKGHGDLKDKPWWPKLQTLEDLVEVCLIIIWIASALHAAVNFGQYPYGGLIMNRPTASRRLLPEKGTPEYEEMINNHEKAYLRTITSKLPTLISLSVIEILSTHASDEVYLGQRDNPHWTSDSKALQAFQKFGNKLKEIEEKLVRRNNDPSLQGNRLGPVQLPYTLLYPSSEEGLTFRGIPNSISI 0.3402 +nadp+ O=[N+]([O-])c1ccc(O)c(O)c1 MKKGVLRPGHIQLRVLNLESALAHYRDLLGLIEVDRDDFGRVYLKAWTEVDKFSLVLREADEPGMDFMGFKVVDEDALRQLERDLMAYGCAVEQLPAGELNSCGRRVRFQAPSGHHFELYADKEYTGKWGVNEVNPEAWPRDLKGMAAVRFDHALMYGDELPATYDLFTKVLGFYLAEQVLDENGTRVAQFLSLSTKAHDVAFIHHPEKGRLHHVSFHLETWEDVLRAADLISMTDTSIDIGPTRHGLTHGKTIYFFDPSGNRNEVFCGGDYNYPDHKPVTWTTDQLGKAIFYHDRILNERFMTVLT 2.4213 +17alpha,21-dihydroxy-5beta-pregnane-3,11,20-trione [S-2] MASRIAKDVTELIGNTPLVYLNNVAEGCVGRVAAKLEMMEPCSSVKDRIGFSMISDAEKKGLIKPGESVLIEPTSGNTGVGLAFTAAAKGYKLIITMPASMSTERRIILLAFGVELVLTDPAKGMKGAIAKAEEILAKTPNGYMLQQFENPANPKIHYETTGPEIWKGTGGKIDGFVSGIGTGGAITGAGKYLKEQNANVKLYGVEPVESAILSGGKPGPHKIQGIGAGFIPSVLNVDLIDEVVQVSSDESIDMARQLALKEGLLVGISSGAAAAAAIKLAQRPENAGKLFVAIFPSFGERYLSTVLFDATRKEAEAMTFEA 366.5577 +5beta-androstane-3,17-dione [S-2] MASRIAKDVTELIGNTPLVYLNNVAEGCVGRVAAKLEMMEPCSSVKDRIGFSMISDAEKKGLIKPGESVLIEPTAGNTGVGLAFTAAAKGYKLIITMPASMSTERRIILLAFGVELVLTDPAKGMKGAIAKAEEILAKTPNGYMLQQFENPANPKIHYETTGPEIWKGTGGKIDGFVSGIGTGGTITGAGKYLKEQNANVKLYGVEPVESAILSGGKPGPHKIQGIGAGFIPSVLNVDLIDEVVQVSSDESIDMARQLALKEGLLVGISSGAAAAAAIKLAQRPENAGKLFVAIFPSFGERYLSTVLFDATRKEAEAMTFEA 0.7362 +5beta-androstane-3,17-dione O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 MKTLCTHSLPKEKMPYLLRSGEGERYLFGRQVATVMANGRSTGDLFEIVLLSGGKGDAFPLHVHKDTHEGILVLDGKLELTLDGERYLLISGDYANIPAGTPHSYRMQSHRTRLVSYTMKGNVAHLYSVIGNPYDHAEHPPYASEEVSNERFAEAAAVADIVFLDEAKPACSAKLAELTELPDGAVPYVLESGEGDRLLTGDQLHRIVAAQKNTDGQFIVVSSEGPKGDRIVDHYHEYHTETFYCLEGQMTMWTDGQEIQLNPGDFLHVPANTVHSYRLDSHYTKMVGVLVPGLFEPFFRTLGDPYEGHIFPCEPQALRFDRILQNIEALDLKVMKP 6.0718 +5beta-androstane-3,17-dione [S-2] MASRIAKDVTELIGNTPLVYLNNVAEGCVGRVAAKLEMMEPCSSVKDRIGFSMISDAEKKGLIKPGESVLIEPTTGNTGVGLAFTAAAKGYKLIITMPASMSTERRIILLAFGVELVLTDPAKGMKGAIAKAEEILAKTPNGYMLQQFENPANPKIHYETTGPEIWKGTGGKIDGFVSGIGTGGTITGAGKYLKEQNANVKLYGVEPVESAILSGGKPGPHKIQGIGAGFIPSVLNVDLIDEVVQVSSDESIDMARQLALKEGLLVGISSGAAAAAAIKLAQRPENAGKLFVAIFPSFGERYLSTVLFDATRKEAEAMTFEA 0.5292 +3beta-hydroxyandrost-5-en-17-one CCCCC[C@@H](/C=C/C=C\CCCCCCCC(=O)O)OO MGRYRIRVATGAWLFSGSYNRVQLWLVGTRGEAELELQLRPARGEEEEFDHDVAEDLGLLQFVRLRKHHWLVDDAWFCDRITVQGPGACAEVAFPCYRWVQGEDILSLPEGTARLPGDNALDMFQKHREKELKDRQQIYCWATWKEGLPLTIAADRKDDLPPNMRFHEEKRLDFEWTLKAGALEMALKRVYTLLSSWNCLEDFDQIFWGQKSALAEKVRQCWQDDELFSYQFLNGANPMLLRRSTSLPSRLVLPSGMEELQAQLEKELQNGSLFEADFILLDGIPANVIRGEKQYLAAPLVMLKMEPNGKLQPMVIQIQPPNPSSPTPTLFLPSDPPLAWLLAKSWVRNSDFQLHEIQYHLLNTHLVAEVIAVATMRCLPGLHPIFKFLIPHIRYTMEINTRARTQLISDGGIFDKAVSTGGGGHVQLLRRAAAQLTYCSLCPPDDLADRGLLGLPGALYAHDALRLWEIIARYVEGIVHLFYQRDDIVKGDPELQAWCREITEVGLCQAQDRGFPVSFQSQSQLCHFLTMCVFTCTAQHAAINQGQLDWYAWVPNAPCTMRMPPPTTKEDVTMATVMGSLPDVRQACLQMAISWHLSRRQPDMVPLGHHKEKYFSGPKPKAVLNQFRTDLEKLEKEITARNEQLDWPYEYLKPSCIENSVTI 102.2621 +3beta-hydroxyandrost-5-en-17-one 3-sulfate CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-] MGLYRIRVSTGASLYAGSNNQVQLWLVGQHGEAALGKRLWPARGKETELKVEVPEYLGPLLFVKLRKRHLLKDDAWFCNWISVQGPGAGDEVRFPCYRWVEGNGVLSLPEGTGRTVGEDPQGLFQKHREEELEERRKLYRWGNWKDGLILNMAGAKLYDLPVDERFLEDKRVDFEVSLAKGLADLAIKDSLNVLTCWKDLDDFNRIFWCGQSKLAERVRDSWKEDALFGYQFLNGANPVVLRRSAHLPARLVFPPGMEELQAQLEKELEGGTLFEADFSLLDGIKANVILCSQQHLAAPLVMLKLQPDGKLLPMVIQLQLPRTGSPPPPLFLPTDPPMAWLLAKCWVRSSDFQLHELQSHLLRGHLMAEVIVVATMRCLPSIHPIFKLIIPHLRYTLEINVRARTGLVSDMGIFDQIMSTGGGGHVQLLKQAGAFLTYSSFCPPDDLADRGLLGVKSSFYAQDALRLWEIIYRYVEGIVSLHYKTDVAVKDDPELQTWCREITEIGLQGAQDRGFPVSLQARDQVCHFVTMCIFTCTGQHASVHLGQLDWYSWVPNAPCTMRLPPPTTKDATLETVMATLPNFHQASLQMSITWQLGRRQPVMVAVGQHEEEYFSGPEPKAVLKKFREELAALDKEIEIRNAKLDMPYEYLRPSVVENSVAI 16.7955 +(1s)-(+)-camphorquinone N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MALSKISPTEGSRRILEDHHIDEDVGFALPHPLVELPDAYSPWVLVARNLPVLIENGQLREEVEKLPTLSTDGLRGHRLQRLAHLALGYITMAYVWNRGDDDVRKVLPRNIAVPYCELSEKLGLPPILSYADCVLANWKKKDPNGPMTYENMDILFSFPGGDCDKGFFLVSLLVEIAASPAIKAIPTVSSAVERQDLKALEKALHDIATSLEKAKEIFKRMRDFVDPDTFFHVLRIYLSGWKCSSKLPEGLLYEGVWDTPKMFSGGSAGQSSIFQSLDVLLGIKHEAGKESPAEFLQEMREYMPPAHRNFLFFLESAPPVREFVISRHNEDLTKAYNECVNGLVSVRKFHLAIVDTYIMKPSKKKPTDGDKSEEPSNVESRGTGGTNPMTFLRSVKDTTEKALLSWP 0.3741 +9,10-phenanthroquinone C=C(C)CCOP(=O)(O)OP(=O)(O)O MTGLYELVWRVLHALLCLHRTLTSWLRVRFGTWNWIWRRCCRAASAAVLAPLGFTLRKPPAVGRNRRHHRHPRGGSCLAAAHHRMRWRADGRSLEKLPVHMGLVITEVEQEPSFSDIASLVVWCMAVGISYISVYDHQGIFKRNNSRLMDEILKQQQELLGLDCSKYSPEFANSNDKDDQVLNCHLAVKVLSPEDGKADIVRAAQDFCQLVAQKQKRPTDLDVDTLASLLSSNGCPDPDLVLKFGPVDSTLGFLPWHIRLTEIVSLPSHLNISYEDFFSALRQYAACEQHLGK 1.1673 +4-nitroacetophenone C=C(C)CCOP(=O)(O)OP(=O)(O)O MNLEKINELTAQDMAGVNAAILEQLNSDVQLINQLGYYIVSGGGKRIRPMIAVLAARAVGYEGNAHVTIAALIEFIHTATLLHDDVVDESDMARGKATANAAFGNAASVLVGDFIYTRAFQMMTSLGSLKVLEVMSEAVNVIAEGEVLQLMNVNDPDITEENYMRVIYSKTARLFEAAAQCSGILAGCTPEEEKGLQDYGRYLGTAFQLIDDLLDYNADGEQLGKNVGDDLNEGKPTLPLLHAMHHGTPEQAQMIRTAIEQGNGRHLLEPVLEAMNACGSLEWTRQRAEEEADKAIAALQVLPDTPWREALIGLAHIAVQRDR 0.0002 +4-nitroacetophenone N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MRYTPEVSLDEYGVSLQNGFLPHSPPLKTMESPYYWPWEHIVSDLPDHIRFRTIRQAVETLPVLSTSKLQGEPEWRRAYLLLAYLTHAYIWGGEKPKDVLPPAISSPFLEVSSHLELPPCATYAALNLWNYATSDPNADLTDPDLLSVTASFTGTKDEEWFLMISVALEAKGAQLIPLMLDTIHAVSIDDAQLACDSLLALSEGLKELRKLLERMYEKNRPSVFYHQLRPLLAGSKNMASAGLPNGVFYDIGDGQGQWHQYSGGSNAQSSLIQTFDIFLGVEHIATGGMKTNDAVQPRAKNGFMQEMRNYMPGPHRRFLEMLTRVSNVRAYALSHKANSPIRDAYNAAVMSLGVFRDSHIQIVTRYIIMAAKAKPPTNESTQVNLATSTTTHMRDKNEKLTGGIHGTGGTDLIPFLKQTRDTTKATASYD 29.0289 +nadph NCCCC(=O)O MNSNKELMQRRSQAIPRGVGQIHPIFADRAENCRVWDVEGREYLDFAGGQAVLNTGHLHPKVVAAVEAQLKKLSHTCFQVLAYEPYLELCEIMNQKVPGDFAKKTLLVTTGSEAVENAVKIARAATKRSGTIAFSGAYHGRTHYTLALTGKVNPYSAGMGLMPGHVYRALYPCPLHGISEDDAIASIHRIFKNDAAPEDIAAIVIEPVQGEGGFYASSPAFMQRLRALCDEHGIMLIADEVQSGAGRTGTLFAMEQMGVAPDLTTFAKSIAGGFPLAGVTGRAEVMDAVAPGGLGGTYAGNPIACVAALEVLKVFEQENLLQKANDLGQKLKDGLLAIAEKHPEIGDVRGLGAMIAIELFEDGDHNKPDAKLTAEIVARARDKGLILLSCGPYYNVLRILVPLTIEDAQIRQGLEIISQCFDEAKQ 0.7893 +nadph O=C([O-])CCC(=O)[O-] MNSNKELMQRRSQAIPRGVGQIHPIFADRAENCRVWDVEGREYLDFAGGIAVLNTGHLHPKVVAAVEAQLKKLSHTCFQVLAYEPYLELCEIMNQKVPGDFAKKTLLVTTGSEAVENAVKIARAATKRSGTIAFSGAYHGRTHYTLALTGKVNPYSAGMGLMPGHVYRALYPCPLHGISEDDAIASIHRIFKNDAAPEDIAAIVIEPVQGEGGFYASSPAFMQRLRALCDEHGIMLIADEAQSGAGRTGTLFAMEQMGVAPDLTTFAKSIAGGFPLAGVTGRAEVMDAVAPGGLGGTYAGNPIACVAALEVLKVFEQENLLQKANDLGQKLKDGLLAIAEKHPEIGDVRGLGAMIAIELFEDGDHNKPDAKLTAEIVARARDKGLILLSCGPYYNVLRILVPLTIEDAQIRQGLEIISQCFDEAKQ 0.5189 +nadph CCCC[N+](=O)[O-] MHFPGHSSKKEESAQAALTKLNSWFPTTKNPVIISAPMYLIANGTLAAEVSKAGGIGFVAGGSDFRPGSSHLTALSTELASARSRLGLTDRPLTPLPGIGVGLILTHTISVPYVTDTVLPILIEHSPQAVWLFANDPDFEASSEPGAKGTAKQIIEALHASGFVVFFQVGTVKDARKAAADGADVIVAQGIDAGGHQLATGSGIVSLVPEVRDMLDREFKEREVVVVAAGGVADGRGVVGALGLGAEGVVLGTRFTVAVEASTPEFRRKVILETNDGGLNTVKSHFHDQINCNTIWHNVYDGRAVRNASYDDHAAGVPFEENHKKFKEAASSGDNSRAVTWSGTAVGLIKDQRPAGDIVRELREEAKERIKKIQAFAA 3.4516 +nadph O=C(O)CCC(=O)C(=O)O MSSTHQLVSSMISSSSSTFLAPSNFNLRTRNACLPMAKRVNTCKCVATPQEKIEYKTKVSRNSNMSKLQAGYLFPEIARRRSAHLLKYPDAQVISLGIGDTTEPIPEVITSAMAKKAHELSTIEGYSGYGAEQGAKPLRAAIAKTFYGGLGIGDDDVFVSDGAKCDISRLQVMFGSNVTIAVQDPSYPAYVDSSVIMGQTGQFNTDVQKYGNIEYMRCTPENGFFPDLSTVGRTDIIFFCSPNNPTGAAATREQLTQLVEFAKKNGSIIVYDSAYAMYMSDDNPRSIFEIPGAEEVAMETASFSKYAGFTGVRLGWTVIPKKLLYSDGFPVAKDFNRIICTCFNGASNISQAGALACLTPEGLEAMHKVIGFYKENTNIIIDTFTSLGYDVYGGKNASYVWVHFPNQSSWDVFAEILEKTHVVTTPGSGFGPGGEGFVRVSAFGHRENILEACRRFKQLYK 0.4923 +nadph N[C@@H](CCCC(=O)O)C(=O)O MKPLSWSEAFGKGAGRIQAETIRELLKLTQRPGILSFAGGLPAPELFPKEEAAEAAARILREKGEVALQYSPTEGYAPLRAFVAEWIGVRPEEVLITTGSQQALDLVGKVFLDEGSPVLLEAPSYMGAIQAFRLQGPRFLTVPAGEEGPDLDALEEVLKRERPRFLYLIPSFQNPTGGLTPLPARKRLLQMVMERGLVVVEDDAYRELYFGEARLPSLFELAREAGYPGVIYLGSFSKVLSPGLRVAFAVAHPEALQKLVQAKQGADLHTPMLNQMLVHELLKEGFSERLERVRRVYREKAQAMLHALDREVPKEVRYTRPKGGMFVWMELPKGLSAEGLFRRALEENVAFVPGGPFFANGGGENTLRLSYATLDREGIAEGVRRLGRALKGLLALV 1.3531 +nadph O=C(O)CCC(=O)C(=O)O MKPLSWSEAFGKGAGRIQASTIQELLKLTQRPGILSFAGGLPAPELFPKEEAAEAAARILREKGEVALQYSPTEGYAPLRAFVAEWIGVRPEEVLITTGSQQALDLVGKVFLDEGSPVLLEAPSYMGAIQAFRLQGPRFLTVPAGEEGPDLDALEEVLKRERPRFLYLIPSFQNPTGGLTPLPARKRLLQMVMERGLVVVEDDAYRELYFGEARLPSLFELAREAGYPGVIYLGSFSKVLSPGLRVAFAVAHPEALQKLVQAKQGADLHTPMLNQMLVHELLKEGFSERLERVRRVYREKAQAMLHALDREVPKEVRYTRPKGGMFVWMELPKGLSAEGLFRRALEENVAFVPGGPFFANGGGENTLRLSYATLDREGIAEGVRRLGRALKGLLALV 2.4893 +nadph COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341 METPILIKLGNGLSIPSVQELAKLTLAEIPSRYTCTGESPLNNIGASVTDDETVPVIDLQNLLSPEPVVGKLELDKLHSACKEWGFFQLVNHGVDALLMDNIKSEIKGFFNLPMNEKTKYGQQDGDFEGFGQPYIESEDQRLDWTEVFSMLSLPLHLRKPHLFPELPLPFRETLESYLSKMKKLSTVVFEMLEKSLQLVEIKGMTDLFEDGLQTMRMNYYPPCPRPELVLGLTSHSDFSGLTILLQLNEVEGLQIRKEERWISIKPLPDAFIVNVGDILEIMTNGIYRSVEHRAVVNSTKERLSIATFHDSKLESEIGPISSLVTPETPALFKRGRYEDILKENLSRKLDGKSFLDYMRM 0.0044 +nadph C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O MKTLSPAVITLLWRQDAAEFYFSRLSHLPWAMLLHSGYADHPYSRFDIVVAEPICTLTTFGKETVVSESEKRTTTTDDPLQVLQQVLDRADIRPTHNEDLPFQGGALGLFGYDLGRRFESLPEIAEQDIVLPDMAVGIYDWALIVDHQRHTVSLLSHNDVNARRAWLESQQFSPQEDFTLTSDWQSNMTREQYGEKFRQVQEYLHSGDCYQVNLAQRFHATYSGDEWQAFLQLNQANRAPFSAFLRLEQGAILSLSPERFILCDNSEIQTRPIAGTLPRLPDPQEDSKQAVKLANSAKDRAENLMIVDLMRNDIGRVAVAGSVKVPELFVVEPFPAVHHLVSTITAQLPEQLHASDLLRAAFPGGSITGAPKVRAMEIIDELEPQRRNAWCGSIGYLSFCGNMDTSITIRTLTAINGQIFCSAGGGIVADSQEEAEYQETFDKVNRILKQLEK 0.0202 +nadph OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MQEIIDQFAIDKEKMEIIVSKLLEEMENGLQDKPSTLQMLPTYAPIPTGKEVGTFMGIDVGGTNLRVLLLEIPEPGVRGELKSVECIMPKTSTTVDQFFGFIAQKIKEFVENNNLKEKEIKAGLTFSFAVEQIAIDKGIQQSWTKGWDVKESIGKDIVEIFHNQLAKINVNNIRIVAFINDTTGTFANLAYDDASCGMGLIFGTGTNGCYIEKTSNFAASKLKSVYKEDYMIVNTEWGGLQFPELGLNRFDDMINDVSVNKDQQRYEKMSSGIYMGWLARLAIRELIEKKVIFERYADAEVFSNSPDDTQFNDKKKYSSRHTEIVEDTSPELSRVDTILKSLGVNDSTLEERKILKAITEAVVKRAAYLSAAATVALYRKMVPYMKERTTAGIDGTVYEKSVPFKRFYLEAIRLLQPKENFTCQLSKDGSGLGAVIVAAAVACKH 109.7481 +nadph Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl MSTYPINAPGQSADAAVLIVGGGPTGLIAANELLRRGVSCRMIDRLPVAHQTSKSCTIHARSMEMMEHIGIAARYIETGVRSNGFTFNFENTDANALLDFSVLPGRYPFITIYNQNETERVLRHDLEATYSFQPEWGTQLLALNQDENGIRADLRLKDGTKQTISPRWVIGADGVRSRVRECLGIAYEGEDYEENVLQMMDVGIQDFEAGDDWIHYFIGQDKFVFVTKLPGSNYRVIISDLGGANKSNLEETREAFQGYLSSFDDHATLDEPRWATKWRVWKRMATAYRKGNVFLAGDAAHCHSPSGGSGMNVGMQDAFNLGWKIAMVERGEAKPDLLDTYHTERTPVAQQLLEGTHAMHEIIMGHGKGLTDRIELTQAPGWHDAATYRVSGMSYNYRDQLVSFNDDRLAGPSAGDRIPDAELAPRIRLFDLVRNTRPTLLVAPATEAEVAEAEKLRDLIREQWPLVKPVLVRPQGSEESIEGDVHVDSYGQLKREWGDNAKGWAALLRPDNYIHARAGLDRGDLLVQAIDAMLVRCA 15.0755 +nadph Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSGASSSEQNNNSYETKTPNLRMSEKKCSWASYMTNSPTLIVMIGLPARGKTYVSKKLTRYLNWIGVPTKVFNLGVYRREAVKSYKSYDFFRHDNEEAMKIRKQCALVALEDVKAYLTEENGQIAVFDATNTTRERRDMILNFAEQNSFKVFFVESVCDDPDVIAANILEVKVSSPDYPERNRENVMEDFLKRIECYKVTYRPLDPDNYDKDLSFIKVINVGQRFLVNRVQDYIQSKIVYYLMNIHVQPRTIYLCRHGESEFNLLGKIGGDSGLSVRGKQFAQALRKFLEEQEITDLKVWTSQLKRTIQTAESLGVPYEQWKILNEIDAGVCEEMTYAEIEKRYPEEFALRDQEKYLYRYPGGESYQDLVQRLEPVIMELERQGNVLVISHQAVMRCLLAYFLDKGADELPYLRCPLHTIFKLTPVAAGCKVETIKLNVEAVNTHRDKPTNNFPKNQTPVRMRRNSFTPLSSSNTIRRPRNYSVGSRPLKPLSPLRAQDMQEGAD 0.4170 +nadph CC(=O)c1ccc(O)cc1 MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFARTTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGKRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG 3.4828 +nadph Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MLDDRARMEAAKKEKVEQILAEFQLQEEDLKKVMRRMQKEMDRGLRLETHEEASVKMLPTYVRSTPEGSEVGDFLSLDLGGTNFRVMLVKVGEGEEGQWSVKTKHQMYSIPEDAMTGTAEMLFDYISECISDFLDKHQMKHKKLPLGFTFSFPVRHEDIDKGILLNWTKGFKASGAEGNNVVGLLRDAIKRRGDFEMDVVAMVADTVATMISCYYEDHQCEVGMIVGTGCNACYMEEMQNVELVEGDEGRMCVNTEWGAFGDSGELDEFLLEYDRLVDESSANPGQQLYEKLIGGKYMGELVRLVLLRLVDENLLFHGEASEQLRTRGAFETRFVSQVESDTGDRKQIYNILSTLGLRPSTTDCDIVRRACESVSTRAAHMCSAGLAGVINRMRESRSEDVMRITVGVDGSVYKLHPSFKERFHASVRRLTPSCEITFIESEEGSGRGAALVSAVACKKACMLGQ 16.0793 +nadph CCC(=O)c1ccc(O)cc1 MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFARTTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGKRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG 3.2057 +nadph Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MLDDRARMEAAKKEKVEQILAEFQLQEEDLKKVMRRMQKEMDRGLRLETHEEASVKMLPTYVRSTPEGSEVGDFLSLDLGGTNFRVMLVKVGEGEEGQWSVKTKHQMYSIPEDAMTGTAEMLFDYISECISDFLDKHQMKHKKLPLGFTFSFPVRHEDIDKGILLNWTKGFKASGAEGNNVVGLLRDAIKRRGDFEMDVVAMVNDTVATMISCCYEDHQCEVGMIVGTGCNACYMEEMQNVELVEGDEGRMCVNTEWGAFGDSGELDEFLLEYDRLVDESSANPGQQLYEKLIGGKYMGELVRLVLLRLVDENLLFHGEASEQLRTRGAFETRFVSQVESDTGDRKQIYNILSTLGLRPSTTDCDIVRRACESVSTRAAHMCSAGLAGVINRMRESRSEDVMRITVGVDGSVYKLHPSFKERFHASVRRLTPSCEITFIESEEGSGRGAALVSAVACKKACMLGQ 20.6561 +nadph O=Cc1ccc[nH]1 MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFARTTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGKRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG 4.4752 +nadph Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSALPQLYIQCNPLLDVSAPVDDAFLEKYKVQKTSACLMEEIHKGIFEELEQHPNVTYVPGGSGLNTARVAQWIAQAPKSSLFNYVGCASDDKYGKILKEAAEKNGVNMHLEYTTKAPTGSCAVCISGKDASLVANLSAANLLSADHMHSSDVVETLKGCQLYYLTGFTLTIDVNYVLQVAEAARASGGQFMMNLSAPFVLQYFTESFNKAAPYLDVIFGNEVEAKALADAMKWNPASTHNLAKKAAMELPYSGTRDRIVDFTQGSQPTVYATRSGKTGSVTVQPIAHDIIVDLNGAGDAFVGGFLAAYAMSCSIQRCCEVGNYAAGVIIQHNGCTYPEKPSISP 0.0126 +nadph Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSALPQLYIQCNPLLDVSAPVDDAFLEKYKVQKTSACLMEEIHKGIFEELEQHPNVTYVPGGSGLNTAKVAQWIAQAPKSSLFNYVGCASDDKYGKILKEAAEKNGVNMHLEYTTKAPTGSCAVCISGKDASLVANLSAANLLSADHMHSSDVVETLKGCQLYYLTGFTLTIDVNYVLQVAEAARASGGQFMMNLSAPFVLQYFTESFNKAAPYLDVIFGNEVEAKALADAMKWNPASTHNLAKKAAMELPYSGTRDRIVDFTQGSQPTVYATRSGKTGSVTVQPIAHDIIVDLNGAGDAFVGGFLAAYAMSCSIQRCCEVGNYAAGVIIQHNGCTYPEKPSISP 0.0037 +nadph Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MASYPCHQHASAFDQAARSRGHSNRRTALRPRRQQEATEVRLEQKMPTLLRVYIDGPLGMGKTTTTQLLVALGSRDDIVYVPEPMTYWQVLGASETIANIYTTQHRLDQGEISAGDAAVVMTSAQITFGMPYAVTDAVLAPHIGGEAGSSHAPPPALTLIFDRHPIAALLCFPAARYLMGSMTPQAVLAFVALIPPTLPGTNIVLGALPEDRHIDRLAKRQRPGERLDLAMLAAIRRVYGLLANTVRYLQGGGSWREDWGQLSGTAVPPQGAEPQSNAGPRPHIGDTLFTLFRAPELLAPNGDLYNVFAWALDVLAKRLRPMHVFILDYDQSPAGCRDALLQLTSGMVQTHVTTPGSIPTICDLARTFAREMGEAN 0.0252 +nadph Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O MSGKLTVITGPMYSGKTTELLSFVEIYKLGKKKVAVFKPKIDSRYHSTMIVSASGNGVEAHVIERPEEMRKYIEEDTRGVFIDEVQFFNPSLFEVVKDLLDRGIDVFCAGLDLTHKQNPFETTALLLSLADTVIKKKAVCHRCGEYNATLTLKVAGGEEEIDVGGQEKYIAVCRDCYNTLKKRV 2.2340 +nadph CCOc1ccc2nc3ccc(=O)cc-3oc2c1 MALSQSVPFSATELLLASAIFCLVFWVLKGLRPRVPKGLKSPPEPWGWPLLGHVLTLGKNPHLALSRMSQRYGDVLQIRIGSTPVLVLSRLDTIRQALVRQGDDFKGRPDLYTSTLITDGQSLTFSTDSGPVWAARRRLAQNALNTFSIASDPASSSSCYLEEHVSKEAKALISRLQELMAGPGHFDPYNQVVVSVANVIGAMCFGQHFPESSDEMLSLVKNTHEFVETASSGNPLDFFPILRYLPNPALQRFKAFNQRFLWFLQKTVQEHYQDFDKNSVRDITGALFKHSKKGPRASGNLIPQEKIVNLVNDIFGAGFDTVTTAISWSLMYLVTKPEIQRKIQKELDTVIGRERRPRLSDRPQLPYLEAFILETFRHSSFLPFTIPHSTTRDTTLNGFYIPKKCCVFVNQWQVNHDPELWEDPSEFRPERFLTADGTAINKPLSEKMMLFGMGKRRCIGEVLAKWEIFLFLAILLQQLEFSVPPGVKVDLTPIYGLTMKHARCEHVQARLRFSIN 0.0374 +d-xylose Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MVKVYAPASSANMSVGFDVLGAAVTPVDGALLGDVVTVEAAETFSLNNLGRFADKLPSEPRENIVYQCWERFCQELGKQIPVAMTLEKNMPIGSGLGSSACSVVAALMAMNEHCGKPLNDTRLLALMGELEGRISGSILYDNVAPCFLGGMQLMIEENDIISQQVPGFDEWLWVLAYPGIKVSTAEARAILPAQYRRQDCIAHGRHLAGFIHACYSRQPELAAKLMKDVIAEPYRERLLPGFRQARQAVAEIGAVASGISGSGPTLFALCDKPETAQRVADWLGKNYLQNQEGFVHICRLDTAGARVLEN 58.2165 +nadph Cc1c2ccccc2c(C)c2c1ccc1ccccc12 MATSLSADSPQQLSSLSTQQTTLLLLFSVLAAVHLGQWLLRQWQRKPWSSPPGPFPWPLIGNAAAVGQASHLYFARLARRYGDVFQIRLGSCPVVVLNGESAIHQALVQQGSIFADRPPFASFRVVSGGRSLAFGHYSEHWKTQRRSAYSTMRAFSTRHPRSRGLLEGHALAEARELVAVLVRRCAGGAFLDPTQPVIVAVANVMSAVCFGCRYNHDDAEFLELLSHNEEFGRTVGAGSLVDVLPWLQLFPNPVRTTFRKFEQLNRNFSNFVLDKFLRHRESLVPGAAPRDMTDAFILSAEKKASGAPGDDSSGLDLEDVPATITDIFGASQDTLSTALLWLLILFTRYPDVQARVQAELDQVVGRDRLPCMSDQPNLPYVMAFLYESMRFSSFLPVTIPHATTANTFVLGYYIPKNTVVFVNQWSVNHDPAKWPNPEDFDPARFLDKDGFINKALASSVMIFSVGKRRCIGEELSKMLLFLFISILAHQCNFKANQNESSNMSFSYGLTIKPKSFRIHVSLRESMELLDNAVKKLQTEEGCK 0.0259 +nadph OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O MAALRQPQVAELLAEARRAFREEFGAEPELAVSAPGRVNLIGEHTDYNQGLVLPMALELMTVLVGSPRKDGLVSLLTTSEGADEPQRLQFPLPTAQRSLEPGTPRWANYVKGVIQYYPAAPLPGFSAVVVSSVPLGGGLSSSASLEVATYTFLQQLCPDSGTIAARAQVCQQAEHSFAGMPCGIMDQFISLMGQKGHALLIDCRSLETSLVPLSDPKLAVLITNSNVRHSLASSEYPVRRRQCEEVARALGKESLREVQLEELEAARDLVSKEGFRRARHVVGEIRRTAQAAAALRRGDYRAFGRLMVESHRSLRDDYEVSCPELDQLVEAALAVPGVYGSRMTGGGFSGCTVTLLEASAAPHAMRHIQEHYGGTATFYLSQAADGAKVLCL 1.9610 +nadph CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 MDSLVVLVLCLSCLLLLSLWRQSSGRGKLPPGPTPLPVIGNILQIGIKDISKSLTNLSKVYGPVFTLYFGLKPIVVLHGYEAVKEALIDLGEEFSGRGIFPLAERANRGFGIVFSNGKKWKEIRRFSLMTLRNFGMGKRSIEDRVQEEARCLVEELRKTKASPCDPTFILGCAPCNVICSIIFHKRFDYKDQQFLNLMEKLNENIKILSSPWIQICNNFSPIIDYFPGTHNKLLKNVAFMKSYILEKVKEHQESMDMNNPQDFIDCFLMKMEKEKHNQPSEFTIESLENTAVDLFGAGTETTSTTLRYALLLLLKHPEVTAKVQEEIERVIGRNRSPCMQDRSHMPYTDAVVHEVQRYIDLLPTSLPHAVTCDIKFRNYLIPKGTTILISLTSVLHDNKEFPNPEMFDPHHFLDEGGNFKKSKYFMPFSAGKRICVGEALAGMELFLFLTSILQNFNLKSLVDPKNLDTTPVVNGFASVPPFYQLCFIPV 0.3582 +hydroxyacetone CC1=CC[C@@]23C[C@@H]1C(C)(C)[C@@H]2CC[C@H]3C MQFFSLVSIFLFLSFLFLLRKWKNSNSQSKKLPPGPWKLPLLGSMLHMVGGLPHHVLRDLAKKYGPLMHLQLGEVSAVVVTSPDMAKEVLKTHDIAFASRPKLLAPEIVCYNRSDIAFCPYGDYWRQMRKICVLEVLSAKNVRSFSSIRRDEVLRLVNFVRSSTSEPVNFTERLFLFTSSMTCRSAFGKVFKEQETFIQLIKEVIGLAGGFDVADIFPSLKFLHVLTGMEGKIMKAHHKVDAIVEDVINEHKKNLAMGKTNGALGGEDLIDVLLRLMNDGGLQFPITNDNIKAIIFDMFAAGTETSSSTLVWAMVQMMRNPTILAKAQAEVREAFKGKETFDENDVEELKYLKLVIKETLRLHPPVPLLVPRECREETEINGYTIPVKTKVMVNVWALGRDPKYWDDADNFKPERFEQCSVDFIGNNFEYLPFGGGRRICPGISFGLANVYLPLAQLLYHFDWKLPTGMEPKDLDLTELVGVTAARKSDLMLVATPYQPSRE 1.4882 +phenylglyoxal CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C MWELVALLLLTLAYLFWPKRRCPGAKYPKSLLSLPLVGSLPFLPRHGHMHNNFFKLQKKYGPIYSVRMGTKTTVIVGHHQLAKEVLIKKGKDFSGRPQMATLDIASNNRKGIAFADSGAHWQLHRRLAMATFALFKDGDQKLEKIICQEISTLCDMLATHNGQSIDISFPVFVAVTNVISLICFNTSYKNGDPELNVIQNYNEGIIDNLSKDSLVDLVPWLKIFPNKTLEKLKSHVKIRNDLLNKILENYKEKFRSDSITNMLDTLMQAKMNSDNGNAGPDQDSELLSDNHILTTIGDIFGAGVETTTSVVKWTLAFLLHNPQVKKKLYEEIDQNVGFSRTPTISDRNRLLLLEATIREVLRLRPVAPMLIPHKANVDSSIGEFAVDKGTEVIINLWALHHNEKEWHQPDQFMPERFLNPAGTQLISPSVSYLPFGAGPRSCIGEILARQELFLIMAWLLQRFDLEVPDDGQLPSLEGIPKVVFLIDSFKVKIKVRQAWREAQAEGST 0.0335 +phenylglyoxal C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12 MWKLWRAEEGAAALGGALFLLLFALGVRQLLKQRRPMGFPPGPPGLPFIGNIYSLAASSELPHVYMRKQSQVYGEIFSLDLGGISTVVLNGYDVVKECLVHQSEIFADRPCLPLFMKMTKMGGLLNSRYGRGWVDHRRLAVNSFRYFGYGQKSFESKILEETKFFNDAIETYKGRPFDFKQLITNAVSNITNLIIFGERFTYEDTDFQHMIELFSENVELAASASVFLYNAFPWIGILPFGKHQQLFRNAAVVYDFLSRLIEKASVNRKPQLPQHFVDAYLDEMDQGKNDPSSTFSKENLIFSVGELIIAGTETTTNVLRWAILFMALYPNIQGQVQKEIDLIMGPNGKPSWDDKCKMPYTEAVLHEVLRFCNIVPLGIFHATSEDAVVRGYSIPKGTTVITNLYSVHFDEKYWRDPEVFHPERFLDSSGYFAKKEALVPFSLGRRHCLGEHLARMEMFLFFTALLQRFHLHFPHELVPDLKPRLGMTLQPQPYLICAERR 0.0109 +glyceraldehyde C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSIIFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQMEYLDMVVNETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFSKKNKDNIDPYIYTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLGGLLQPEKPVVLKVESRDGTVSGA 1.4712 +d-xylose Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1 MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSIIFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQMEYLDMVVNETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFSKKNKDNIDPYIYTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLGGLLQPEKPVVLKVESRDGTVSGA 0.0101 +4-hydroxy-2-nonenal Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MKVLVINAGTSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV 87.6369 +4-bromophenylglyoxal Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MKVLVINAGSTSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV 97.1464 +1-naphthaldehyde N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MWKLWRAEEGAAALGGALFLLLFALGVRQLLKQRRPMGFPPGPPGLPFIGNIYSLAASSELPHVYMRKQSQVYGEIFSLDLGGISTVVLNGYDVVKECLVHQSEIFADRPCLPLFMKMTKMGGLLNSRYGRGWVDHRRLAVNSFRYFGYGQKSFESKILEETKFFNDAIETYKGRPFDFKQLITNAVSNITNLIIFGERFTYEDTDFQHMIELFSENVELAASASVFLYNAFPWIGILPFGKHQQLFRNAAVVYDFLSRLIEKASVNRKPQLPQHFVDAYLDEMDQGKNDPSSTFSKENLIFSVGELIIAGTETTTNVLRWAILFMALYPNIQGQVQKEIDLIMGPNGKPSWDDKCKMPYTEAVLHEVLRFCNIVPLGIFHATSEDAVVRGYSIPKGTTVITNLYSVHFDEKYWRDPEVFHPERFLDSSGYFAKKEALVPFSLGRRHCLGEHLARMEMFLFFTALLQRFHLHFPHELVPDLKPRLGMTLQPQPYLICAERR 0.1044 +p-nitrobenzaldehyde N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MAAVVLENGVLSRKLSDFGQETSYIEDNSNQNGAISLIFSLKEEVGALAKVLRLFEENDINLTHIESRPSRLNKDEYEFFTYLDKRTKPVLGSIIKSLRNDIGATVHELSRDKEKNTVPWFPRTIQELDRFANQILSYGAELDADHPGFKDPVYRARRKQFADIAYNYRHGQPIPRVEYTEEEKQTWGTVFRTLKALYKTHACYEHNHIFPLLEKYCGFREDNIPQLEDVSQFLQTCTGFRLRPVAGLLSSRDFLGGLAFRVFHCTQYIRHGSKPMYTPEPDICHELLGHVPLFSDRSFAQFSQEIGLASLGAPDEYIEKLATIYWFTVEFGLCKEGDSIKAYGAGLLSSFGELQYCLSDKPKLLPLELEKTACQEYSVTEFQPLYYVAESFSDAKEKVRTFAATIPRPFSVRYDPYTQRVEVLDNTQQLKILADSINSEVGILCNALQKIKS 0.2621 +d-glucose CC(=O)[O-] MKVLVINAGSASLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV 155.0767 +d-glucose N[C@@H](Cc1ccccc1)C(=O)O MPTPSAPSPQPKGFRRAVSEQDAKQAEAVTSPRFIGRRQSLIEDARKEREAAAAAAAAAVASSEPGNPLEAVVFEERDGNAVLNLLFSLRGTKPSSLSRAVKVFETFEAKIHHLETRPAQRPLAGSPHLEYFVRFEVPSGDLAALLSSVRRVSDDVRSAREDKVPWFPRKVSELDKCHHLVTKFDPDLDLDHPGFSDQVYRQRRKLIAEIAFQYKHGEPIPHVEYTAEEIATWKEVYVTLKGLYATHACREHLEGFQLLERYCGYREDSIPQLEDVSRFLKERTGFQLRPVAGLLSARDFLASLAFRVFQCTQYIRHASSPMHSPEPDCCHELLGHVPMLADRTFAQFSQDIGLASLGASDEEIEKLSTVYWFTVEFGLCKQNGELKAYGAGLLSSYGELLHSLSEEPEVRAFDPDTAAVQPYQDQTYQPVYFVSESFNDAKDKLRNYASRIQRPFSVKFDPYTLAIDVLDSPHTIQRSLEGVQDELHTLAHALSAIS 3.0277 +d-glucose CC(=O)[O-] MKVLVINAGSSSLRYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV 127.3681 +glyceraldehyde Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPAHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV 63.8987 +9-cis-retinal CC(=O)OP(=O)(O)O MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVAHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV 228.5994 +9-cis-retinal O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 MSLIATVGPTGGVKNRLNIVDFVKNEKFFTLYVRSLELLQAKEQHDYSSFFQLAGIHGLPFTEWAKERPSMNLYKAGYCTHGQVLFPTWHRTYLSVLEQILQGAAIEVAKKFTSNQTDWVQAAQDLRQPYWDWGFELMPPDEVIKNEEVNITNYDGKKISVKNPILRYHFHPIDPSFKPYGDFATWRTTVRNPDRNRREDIPGLIKKMRLEEGQIREKTYNMLKFNDAWERFSNHGISDDQHANSLESVHDDIHVMVGYGKIEGHMDHPFFAAFDPIFWLHHTNVDRLLSLWKAINPDVWVTSGRNRDGTMGIAPNAQINSETPLEPFYQSGDKVWTSASLADTARLGYSYPDFDKLVGGTKELIRDAIDDLIDERYGSKPSSGARNTAFDLLADFKGITKEHKEDLKMYDWTIHVAFKKFELKESFSLLFYFASDGGDYDQENCFVGSINAFRGTAPETCANCQDNENLIQEGFIHLNHYLARDLESFEPQDVHKFLKEKGLSYKLYSRGDKPLTSLSVKIEGRPLHLPPGEHRPKYDHTQARVVFDDVAVHVIN 4.6662 +dimethylglyoxal CCC(=O)[O-] MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTALEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV 26.2031 +5alpha-androstane-3alpha-ol-17-one COc1ccccc1O MSRQSISLRFPLLLLLLSPSPVFSADPGAPAPVNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPEIWTWLRTTLRPSPSFIHFLLTHGRWLWDFVNATFIRDTLMRLVLTVRSNLIPSPPTYNIAHDYISWESFSNVSYYTRILPSVPRDCPTPMDTKGKKQLPDAEFLSRRFLLRRKFIPDPQSTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDNLERQYQLRLFKDGKLKYQMLNGEVYPPSVEEAPVLMHYPRGIPPQSQMAVGQEVFGLLPGLMLYATIWLREHNRVCDLLKAEHPTWGDEQLFQTARLILIGETIKIVIEEYVQQLSGYFLQLKFDPELLFGAQFQYRNRIAMEFNQLYHWHPLMPDSFRVGPQDYSYEQFLFNTSMLVDYGVEALVDAFSRQPAGRIGGGRNIDHHILHVAVDVIKESRVLRLQPFNEYRKRFGMKPYTSFQELTGEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEMGAPFSLKGLLGNPICSPEYWKASTFGGEVGFNLVKTATLKKLVCLNTKTCPYVSFHVPDPRQEDRPGVERPPTEL 2.7999 +5alpha-androstane-3alpha-ol-17-one CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-] MLARALLLCAVLALSHTANPCCSHPCQNRGVCMSVGFDQYKCDCTRTGFYGENCSTPEFLTRIKLFLKPTPNTVHYILTHFKGFWNVVNNIPFLRNAIMSYVLTSRSHLIDSPPTYNADYGYKSWEAFSNLSYYTRALPPVPDDCPTPLGVKGKKQLPDSNEIVEKLLLRRKFIPDPQGSNMMFAFFAQHFTHQFFKTDHKRGPAFTNGLGHGVDLNHIYGETLARQRKLRLFKDGKMKYQIIDGEMYPPTVKDTQAEMIYPPQVPEHLRFAVGQEVFGLVPGLMMYATIWLREHNRVCDVLKQEHPEWGDEQLFQTSRLILIGETIKIVIEDYVQHLSGYHFKLKFDPELLFNKQFQYQNRIAAEFNTLYHWHPLLPDTFQIHDQKYNYQQFIYNNSILLEHGITQFVESFTRQIAGRVAGGRNVPPAVQKVSQASIDQSRQMKYQSFNEYRKRFMLKPYESFEELTGEKEMSAELEALYGDIDAVELYPALLVEKPRPDAIFGETMVEVGAPFSLKGLMGNVICSPAYWKPSTFGGEVGFQIINTASIQSLICNNVKGCPFTSFSVPDPELIKTVTINASSSRSGLDDINPTVLLKERSTEL 33.3529 +5alpha-androstane-3alpha-ol-17-one C[N+](C)(C)[C@@H](Cc1cnc[nH]1)C(=O)[O-] MPSAESMTPSSALGQLKATGQHVLSKLQQQTSNADIIDIRRVAVEINLKTEITSMFRPKDGPRQLPTLLLYNERGLQLFERITYLEEYYLTNDEIKILTKHATEMASFIPSGAMIIELGSGNLRKVNLLLEALDNAGKAIDYYALDLSREELERTLAQVPSYKHVKCHGLLGTYDDGRDWLKAPENINKQKCILHLGSSIGNFNRSDAATFLKGFTDVLGPNDKMLIGVDACNDPARVYHAYNDKVGITHEFILNGLRNANEIIGETAFIEGDWRVIGEYVYDEEGGRHQAFYAPTRDTMVMGELIRSHDRIQIEQSLKYSKEESERLWSTAGLEQVSEWTYGNEYGLHLLAKSRMSFSLIPSVYARSALPTLDDWEALWATWDVVTRQMLPQEELLEKPIKLRNACIFYLGHIPTFLDIQLTKTTKQAPSEPAHFCKIFERGIDPDVDNPELCHAHSEIPDEWPPVEEILTYQETVRSRLRGLYAHGIANIPRNVGRAIWVGFEHELMHIETLLYMMLQSDKTLIPTHIPRPDFDKLARKAESERVPNQWFKIPAQEITIGLDDPEDGSDINKHYGWDNEKPPRRVQVAAFQAQGRPITNEEYAQYLLEKNIDKLPASWARLDNENISNGTTNSVSGHHSNRTSKQQLPSSFLEKTAVRTVYGLVPLKHALDWPVFASYDELAGCAAYMGGRIPTFEETRSIYAYADALKKKKEAERQLGRTVPAVNAHLTNNGVEITPPSSPSSETPAESSSPSDSNTTLITTEDLFSDLDGANVGFHNWHPMPITSKGNTLVGQGELGGVWEWTSSVLRKWEGFEPMELYPGYTADFFDEKHNIVLGGSWATHPRIAGRKSFVNWYQRNYPYAWVGARVVRDL 0.7829 +nad+ [Cu+2] MNLEKFVDELPIPEVAEPVKKNPRQTYYEIAMEEVFLKVHRGLPPTKLWTYNGSLPGPTIKANRNEKVKVKWMNKLPLKHFLPVDHTIHAGHHDEPEVKTVVHLHGGVTPASSDGYPEAWFSRDFEATGPFFEREVYEYPNHQQACTLWYHDHAMALTRLNVYAGLAGFYLISDAFEKSLELPKDEYDIPLMIMDRTFQEDGALFYPSRPNNTPEESDLPDPSIVPFFCGETILVNGKVWPYLEVEPRKYRFRILNASNTRTYELHLDNDATILQIGSDGGFLPRPVQHQSFSIAPAERFDVIIDFSAYENKTIVLKNTAGCGQEVNPETDANIMQFKVTRPLKGRAAKTLRPIFKPLPPLRPSRADNERTLTLTGTQDKYGRPILLLDNRFWNDPVTENPRLGSVEVWNIVNPTRGTHPIHLHLVQFRVIDRRPFDTDIYQSTGEIVYTGPNEAPPLHEQGYKDTIQAHAGEVIRIIARFVPYSGRYVWHCHILEHEDYDMMRPMDII None +nadph [Cd+2] MTTAVTAAVSFPSTKTTSLSARSSSVISPDKISYKKVPLYYRNVSATGKMGPIRAQIASDVEAPPPAPAKVEKHSKKMEEGITVNKFKPKTPYVGRCLLNTKITGDDAPGETWHMVFSHEGEIPYREGQSVGVIPDGEDKNGKPHKLRLYSIASSALGDFGDAKSVSLCVKRLIYTNDAGETIKGVCSNFLCDLKPGAEVKLTGPVGKEMLMPKDPNATIIMLGTGTGIAPFRSFLWKMFFEKHDDYKFNGLAWLFLGVPTSSSLLYKEEFEKMKEKAPDNFRLDFAVSREQTNEKGEKMYIQTRMAQYAVELWEMLKKDNTYFYMCGLKGMEKGIDDIMVSLAAAEGIDWIEYKRQLKKAEQWNVEVY 43.9327 +5alpha-androstane-3,17-dione N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSTSTFATSCTLLGNVRTTQASQTAVKSPSSLSFFSQVTKVPSLKTSKKLDVSAMAVYKVKLVGPEGEEHEFDAPDDAYILDAAETAGVELPYSCRAGACSTCAGKIESGSVDQSDGSFLDDGQQEEGYVLTCVSYPKSDCVIHTHKEGDLY 1.2821 +5beta-androstane-3,17-dione N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 VAVGASKVLCMSVQQASRSKVSVAPLHLESAKEPPLNTYKPKEPFTATIVSVESLVGPKAPGETCHIVIDHGGNVPYWEGQSYGVIPPGENPKKPGAPQNVRLYSIASTRYGDNFDGRTGSLCVRRAVYYDPETGKEDPSKNGVCSNFLCNSKPGDKIQLTGPSGKIMLLPEEDPNATHIMIATGTGVAPFRGYLRRMFMEDVPNYRFGGLAWLFLGVANSDSLLYDEEFTSYLKQYPDNFRYDKALSREQKNRSGGKMYVQDKIEEYSDEIFKLLDGGAHIYFCGLKGMMPGIQDTLKKVAERRGESWDQKLAQLKKNKQWHVEVY 14.4378 +p-nitrobenzaldehyde None VAVGASKVLCMSVQQASRSKVSVAPLHLESAKEPPLNTYKPKEPFTATIVSVESLVGPKAPGETCHIVIDHGGNVPYWEGQSYGVIPPGENPKKPGAPQNVRLYSIASTRYGDNFDGRTGSLCVRRAVYYDPETGKEDPSKNGVCSNFLCNSKPGDKIQLTGPSGKIMLLPEEDPNATHIMIATGTGVAPFRGYLRRMFMEDVPNYRFGGLAWLFLGVANSDSLLYDEEFTSYLKQYPDNFRYDKALSREQKNRSGGKMYVQDKIEEYSDEIFKLLDGGAHIYFCGLKGMMPGIQDTLKKVAERRGESWDQKLAQLKKNKQWHVEVY None +9,10-phenanthroquinone CC=O MTKKIKCALIGPGNIGTDLLAKLQRSPVLEPIWMVGIDPESDGLKRAREMGIKTTADGVDGLIPHMQADGVQIVFDATSAYVHADNSRKVNALGALMIDLTPAAIGPFCVPTVNLKEHVGKGEMNVNMVTCGGQATIPMVAAVSRVQPVAYGEIVATVSSKSAGPGTRKNIDEFTRTTAGAVEKVGGAKKGKAIIILNPAEPPLIMRDTVHCLLESEPDQAKITESIHAMIKEVQKYVPGYKLVNGPVFDGLRVSVYLEVEGLGDYLPKYAGNLDIMTAAAARTAEMFAEEILAGQLTLQPVHA 13.2848 +nadp+ N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1 MSLSNKLTLDKLDVKGKRVVMRVDFNVPMKNNQITNNQRIKAAVPSIKFCLDNGAKSVVLMSHLGRPDGVPMPDKYSLEPVAVELKSLLGKDVLFLKDCVGPEVEKACANPAAGSVILLENLRFHVEEEGKGKDASGNKVKAEPAKIEAFRASLSKLGDVYVNDAFGTAHRAHSSMVGVNLPQKAGGFLMKKELNYFAKALESPERPFLAILGGAKVADKIQLINNMLDKVNEMIIGGGMAFTFLKVLNNMEIGTSLFDEEGAKIVKDLMSKAEKNGVKITLPVDFVTADKFDENAKTGQATVASGIPAGWMGLDCGPESSKKYAEAVTRAKQIVWQGPVGVFEWEAFARGTKALMDEVVKATSRGCITIIGGGDTATCCAKWNTEDKVSHVSTGGGASLELLEGKVLPGVDALSNI 0.0860 +nadp+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKRVGLIGWRGMVGSVLMQRMLEERDFDLIEPVFFTTSNVGGQGPEVGKDIAPLKDAYSIDELKTLDVILTCQGGDYTSEVFPKLREAGWQGYWIDAASSLRMEDDAVIVLDPVNRKVIDQALDAGTRNYIGGNCTVSLMLMALGGLFDAGLVEWMSAMTYQAASGAGAQNMRELLKQMGAAHASVADDLANPASAILDIDRKVAETLRSEAFPTEHFGAPLGGSLIPWIDKELPNGQSREEWKAQAETNKILARFKNPIPVDGICVRVGAMRCHSQALTIKLNKDVPLTDIEGLISQHNPWVKLVPNHREVSVRELTPAAVTGTLSVPVGRLRKLNMGSQYLGAFTVGDQLLWGAAEPLRRMLRILLER 70.8036 +nadp+ O=P([O-])([O-])[O-] MSQQFNVAIFGATGAVGETMLEVLQEREFPVDELFLLASERSEGKTYRFNGKTVRVQNVEEFDWSQVHIALFSAGGELSAKWAPIAAEAGVVVIDNTSHFRYDYDIPLVVPEVNPEAIAEFRNRNIIANPNCSTIQMLVALKPIYDAVGIERINVTTYQSVSGAGKAGIDELAGQTAKLLNGYPAETNTFSQQIAFNCIPQIDQFMDNGYTKEEMKMVWETQKIFNDPSIMVNPTCVRVPVFYGHAEAVHVETRAPIDAEQVMDMLEQTDGIELFRGADFPTQVRDAGGKDHVLVGRVRNDISHHSGINLWVVADNVRKGAATNAVQIAELLVRDYF 75.4364 +nadph O=C[C@H](O)COP(=O)(O)O MTVRVAINGFGRIGRNVVRALYESGRRAEITVVAINELADAAGMAHLLKYDTSHGRFAWEVRQERDQLFVGDDAIRVLHERSLQSLPWRELGVDVVLDCTGVYGSREHGEAHIAAGAKKVLFSHPGSNDLDATVVYGVNQDQLRAEHRIVSNASCTTNCIIPVIKLLDDAYGIESGTVTTIHSAMHDQQVIDAYHPDLRRTRAASQSIIPVDTKLAAGITRFFPQFNDRFEAIAVRVPTINVTAIDLSVTVKKPVKANEVNLLLQKAAQGAFHGIVDYTELPLVSVDFNHDPHSAIVDGTQTRVSGAHLIKTLVWCDNEWGFANRMLDTTLAMATVAFR 0.2730 +nadph N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MTVRVAINGFGRIGRNVVRALYESGRRAEITVVAINELADAAGMAHLLKYDTSHGRFAWEVRQERDQLFVGDDAIRVLHERSLQSLPWRELGVDVVLDCTGVYGSREHGEAHIAAGAKKVLFSHPGSNDLDATVVYGVNQDQLRAEHRIVSNASCTTNCIIPVIKLLDDAYGIESGTVTTIHSAMHDQQVIDAYHPDLRRTRAASQSIIPVDTKLAAGITRFFPQFNDRFEAIAVRVPTINVTAIDLSVTVKKPVKANEVNLLLQKAAQGAFHGIVDYTELPLVSVDFNHDPHSAIVDGTQTRVSGAHLIKTLVWCDNEWGFANRMLDTTLAMATVAFR 0.4002 +nadp+ Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MALVVQKYGGTSVGDLERIHKVAQRIAHYREKGHRLAVVVSAMGHTTDELIALAKRVNPRPPFRELDLLTTTGEQVSVALLSMQLWAMGIPAKGFVQHQIGITTDGRYGDARILEVNPARIREALDQGFVAVIAGFMGTTPEGEITTLGRGGSATTAVAIAAALGAKECEIYTDTEGVYTTDPHLIPEARKLSVIGYDQMLEMAALGARVLHPRAVYYAKRYGVVLHVRSSFSYNPGTLVKEVAMEMDKAVTGVALDLDHAQIGLIGIPDQPGIAAKVFQALAERGIAVDMIIQGVPGHDPSRQQMAFTVKKDFAQEALEALEPVLAEIGGEAILRPDIAKVSIVGVGLASTPEVPAKMFQAVASTGANIEMIATSEVRISVIIPAEYAEAALRAVHQAFELDKA 3.1648 +nadp+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MASHAALAPSRIPASTRLASKASQQYSFLTQCSFKRLDVADFSGLRSSNSVTFTREASFHDVIAAQLTTKPTGAAPVRGETVAKLKVAINGFGRIGRNFLRCWHGRKDSPLDVVVVNDSGGVKSATHLLKYDSILGTFKADVKIIDNETFSIDGKPIKVVSNRDPLKLPWAELGIDIVIEGTGVFVDGPGAGKHIQAGAKKVIITAPAKGSDIPTYVVGVNEKDYGHDVANIISNASCTTNCLAPFVKVLDEELGIVKGTMTTTHSYTGDQRLLDASHRDLRRARAAALNIVPTSTGAAKAVSLVLPQLKGKLNGIALRVPTPNVSVVDLVVNIEKVGVTAEDVNNAFRKAAAGPLKGVLDVCDIPLVSVDFRCSDFSSTIDSSLTMVMGGDMVKVVAWYDNEWGYSQRVVDLADLVANKWPGLEGSVASGDPLEDFCKDNPADEECKLYE 29.3680 +nadp+ NCCCC=O MQHKLLINGELVSGEGEKQPVYNPATGDVLLEIAEASAEQVDAAVRAADAAFAEWGQTTPKVRAECLLKLADVIEENGQVFAELESRNCGKPLHSAFNDEIPAIVDVFRFFAGAARCLNGLAAGEYLEGHTSMIRRDPLGVVASIAPWNYPLMMAAWKLAPALAAGNCVVLKPSEITPLTALKLAELAKDIFPAGVINILFGRGKTVGDPLTGHPKVRMVSLTGSIATGEHIISHTASSIKRTHMELGGKAPVIVFDDADIEAVVEGVRTFGYYNAGQDCTAACRIYAQKGIYDTLVEKLGAAVATLKSGAPDDESTELGPLSSLAHLERVGKAVEEAKATGHIKVITGGEKRKGNGYYYAPTLLAGALQDDAIVQKEVFGPVVSVTPFDNEEQVVNWANDSQYGLASSVWTKDVGRAHRVSARLQYGCTWVNTHFMLVSEMPHGGQKLSGYGKDMSLYGLEDYTVVRHVMVKH 2.3488 +2-dehydro-d-gluconate CC(C)C(=O)C(=O)O MAVVAAAAGWLLRLRAAGAEGHWRRLPGAGLARGFLHPAATVEDAAQRRQVAHFTFQPDPEPREYGQTQKMNLFQSVTSALDNSLAKDPTAVIFGEDVAFGGVFRCTVGLRDKYGKDRVFNTPLCEQGIVGFGIGIAVTGATAIAEIQFADYIFPAFDQIVNEAAKYRYRSGDLFNCGSLTIRSPWGCVGHGALYHSQSPEAFFAHCPGIKVVIPRSPFQAKGLLLSCIEDKNPCIFFEPKILYRAAAEEVPIEPYNIPLSQAEVIQEGSDVTLVAWGTQVHVIREVASMAKEKLGVSCEVIDLRTIIPWDVDTICKSVIKTGRLLISHEAPLTGGFASEISSTVQEECFLNLEAPISRVCGYDTPFPHIFEPFYIPDKWKCYDALRKMINY 2.6030 +nad+ CN(CC(=O)O)C(=N)NP(=O)(O)O MVDQATLDKLEAGFKKLQEASDCKSLLKKHLTKDVFDSIKNKKTGMGATLLDVIQSGVENLPGHPDSGVGIYAPDAESYRTFGPLFDPIIDDYHGGFKLTDKHPPKEWGDINTLVDLDPGGQFIISTRVRCGRSLQGYPFNPCLTAEQYKEMEEKVSSTLSSMEDELKGTYYPLTGMSKATQQQLIDDHFLFKEGDRFLQTANACRYWPTGRGIFHNDAKTFLVWVNEEDHLRIISMQKGGDLKTVYKRLVTAVDNIESKLPFSHDDRFGFLTFCPTNLGTTMRASVHIQLPKLAKDRKVLEDIASKFNLQVRGTRGEHTESEGGVYDISNKRRLGLTEYQAVREMQDGILEMIKMEKAAA 2.2473 +udpglucose N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1 MTAIAPVITIDGPSGAGKGTLCKAMAEALQWHLLDSGAIYRVLALAALHHHVDVASEDALVPLASHLDVRFVSTNGNLEVILEGEDVSGEIRTQEVANAASQVAAFPRVMEALLRRQRAFRELPGLIADGRDMGTVVFPDAPVKIFLDASSEERAHRRMLQLQEKGFSVNFERLLAEIKERDDRDRNRAVAPLVPAADALVLDSTTLSIEQVIEKALQYARQKLALA 0.2197 +nad+ N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(O)n1 MTAIAPVITIDGPSGAGKGTLCKAMAEALQWHLLDSGAIYRVLALAALHHHVDVASEDALVPLASHLDVRFVSTNGNLEVILEGEDVSGEIRTQEVANAASQVAAFPRVREALLRRQRAFRELPGLIADGRSMGTVVFPDAPVKIFLDASSEERAHRRMLQLQEKGFSVNFERLLAEIKERDDRDRNRAVAPLVPAADALVLDSTTLSIEQVIEKALQYARQKLALA 0.2400 +tropinone O=CCc1ccccc1 MLRAAARFGPRLGRRLLSAAATQAVPAPNQQPEVFCNQIFINNEWHDAVSRKTFPTVNPSTGEVICQVAEGDKEDVDKAVKAARAAFQLGSPWRRMDASHRGRLLNRLADLIERDRTYLAALETLDNGKPYVISYLVDLDMVLKCLRYYAGWADKYHGKTIPIDGDFFSYTRHEPVGVCGQIIPWNFPLLMQAWKLGPALATGNVVVMKVAEQTPLTALYVANLIKEAGFPPGVVNIVPGFGPTAGAAIASHEDVDKVAFTGSTEIGRVIQVAAGSSNLKRVTLELGGKSPNIIMSDADMDWAVEQAHFALFFNQGQCCCAGSRTFVQEDIYDEFVERSVARAKSRVVGNPFDSKTEQGPQVDETQFKKILGYINTGKQEGAKLLCGGGIAADRGYFIQPTVFGDVQDGMTIAKEEIFGPVMQILKFKTIEEVVGRANNSTYGLAAAVFTKDLDKANYLSQALQAGTVWVNCYDVFGAQSPFGGYKMSGSGRELGEYGLQAYTEVKTVTVKVPQKNS 17.9050 +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MLRAAARFGPRLGRRLLSAAATQAVPAPNQQPEVFCNQIFINNEWHDAVSRKTFPTVNPSTGEVICQVAEGDKEDVDKAVKAARAAFQLGSPWRRMDASHRGRLLNRLADLIERDRTYLAALETLDNGKPYVISYLVDLDMVLKCLRYYAGWADKYHGKTIPIDGDFFSYTRHEPVGVCGQIIPWNFPLLMQAWKLGPALATGNVVVMKVAEQTPLTALYVANLIKEAGFPPGVVNIVPGFGPTAGAAIASHEDVDKVAFTGSTEIGRVIQVAAGSSNLKRVTLELGGKSPNIIMSDADMDWAVEQAHFALFFNQGQCCCAGSRTFVQEDIYDEFVERSVARAKSRVVGNPFDSKTEQGPQVDETQFKKILGYINTGKQEGAKLLCGGGIAADRGYFIQPTVFGDVQDGMTIAKEEIFGPVMQILKFKTIEEVVGRANNSTYGLAAAVFTKDLDKANYLSQALQAGTVWVNCYDVFGAQSPFGGYKMSGSGRELGEYGLQAYTEVKTVTVKVPQKNS 3.6119 +nadh N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSSSGTPDLPVLLTDLKIQYTKIFINNEWHDSVSGKKFPVFNPATEEELCQVEEGDKEDVDKAVKAARQAFQIGSPWRTMDASERGRLLYKLADLIERDRLLLATMESMNGGKLYSNAYLNDLAGCIKTLRYCAGWADKIQGRTIPIDGNFFTYTRHEPIGVCGQIIPWNFPLVMLIWKIGPALSCGNTVVVKPAEQTPLTALHVASLIKEAGFPPGVVNIVPGYGPTAGAAISSHMDIDKVAFTGSTEVGKLIKEAAGKSNLKRVTLELGGKSPCIVLADADLDNAVEFAHHGVFYHQGQCCIAASRIFVEESIYDEFVRRSVERAKKYILGNPLTPGVTQGPQIDKEQYDKILDLIESGKKEGAKLECGGGPWGNKGYFVQPTVFSNVTDEMRIAKEEIFGPVQQIMKFKSLDDVIKRANNTFYGLSAGVFTKDIDKAITISSALQAGTVWVNCYGVVSAQCPFGGFKMSGNGRELGEYGFHEYTEVKTVTVKISQKNS 0.3352 +5alpha-androstane-3alpha,17beta-diol CCC=O MSSPAQPAVPAPLANLKIQHTKIFINNEWHDSVSGKKFPVLNPATEEVICHVEEGDKADVDKAVKAARQAFQIGSPWRTMDASERGRLLNKLADLMERDRLLLATIEAINGGKVFANAYLSDLGGSIKALKYCAGWADKIHGQTIPSDGDIFTFTRREPIGVCGQIIPWNFPLLMFIWKIGPALSCGNTVVVKPAEQTPLTALHMASLIKEAGFPPGVVNIVPGYGPTAGAAISSHMDVDKVAFTGSTQVGKLIKEAAGKSNLKRVTLELGGKSPCIVFADADLDIAVEFAHHGVFYHQGQCCVAASRIFVEESVYDEFVRKSVERAKKYVLGNPLTQGINQGPQIDKEQHDKILDLIESGKKEGAKLECGGGRWGNKGFFVQPTVFSNVTDEMRIAKEEIFGPVQQIMKFKSIDDVIKRANNTTYGLAAGVFTKDLDRAITVSSALQAGVVWVNCYMILSAQCPFGGFKMSGNGRELGEHGLYEYTELKTVAMKISQKNS 0.2929 +nadp+ CCCCCC=O MSVITEQNTYLNFINGEWVKSQSGDMVKVENPADVNDIVGYVQNSTAEDVERAVTAANEAKTAWRKLTGAERGQYLYKTADIMEQRLEEIAACATREMGKTLPEAKGETARGIAILRYYAGEGMRKTGDVIPSTDKDALMFTTRVPLGVVGVISPWNFPVAIPIWKMAPALVYGNTVVIKPATETAVTCAKIIACFEEAGLPAGVINLVTGPGSVVGQGLAEHDGVNAVTFTGSNQVGKIIGQAALARGAKYQLEMGGKNPVIVADDADLEAAAEAVITGAFRSTGQKCTATSRVIVQSGIYERFKEKLLQRTKDITIGDSLKEDVWMGPIASKNQLDNCLSYIEKGKQEGASLLIGGEKLENGKYQNGYYVQPAIFDNVTSEMTIAQEEIFGPVIALIKVDSIEEALNIANDVKFGLSASIFTENIGRMLSFIDEIDAGLVRINAESAGVELQAPFGGMKQSSSHSREQGEAAKDFFTAIKTVFVKP 1.4451 +sn-glycerol 1-phosphate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MPFPVTTQGSQQTQPPQKHYGITSPISLAAPKETDCLLTQKLVETLKPFGVFEEEEELQRRILILGKLNNLVKEWIREISESKNLPQSVIENVGGKIFTFGSYRLGVHTKGADIDALCVAPRHVDRSDFFTSFYDKLKLQEEVKDLRAVEEAFVPVIKLCFDGIEIDILFARLALQTIPEDLDLRDDSLLKNLDIRCIRSLNGCRVTDEILHLVPNIDNFRLTLRAIKLAAKRHNIYSNILGFLGGVSWAMLVARTCQLYPNAIASTLVHKFFLVFSKWEWPNPVLLKQPEECNLNLPVWDPRVNPSDRYHLMPIITPAYPQQNSTYNVSVSTRMVMVEEFKQGLAITDEILLSKAEWSKLFEAPNFFQKYKHYIVLLASAPTEKQRLEWVGLVESKIRILVGSLEKNEFITLAHVNPQSFPAPKENPDKEEFRTMWVIGLVFKKTENSENLSVDLTYDIQSFTDTVYRQAINSKMFEVDMKIAAMHVKRKQLHQLLPSHVLQKKKKHSTEGVKLTPLNDSSLDLSMDSDNSMSVPSPTSAMKTSPLNSSGSSQGRNSPAPAVTAASVTNIQATEVSLPQINSSESSGGTSSESIPQTATQPAISSPPKPTVSRVVSSTRLVNPPPRPSGNAAAKIPNPIVGVKRTSSPHKEESPKKTKTEEDETSEDANCLALSGHDKTETKEQLDTETSTTQSETIQTATSLLASQKTSSTDLSDIPALPANPIPVIKNSIKLRLNR 0.0379 +sn-glycerol 1-phosphate [Mg+2] MPFPVTTQGSQQTQPPQKHYGITSPISLAAPKETDCLLTQKLVETLKPFGVFEEEEELQRRILILGKLNNLVKEWIREISESKNLPQSVIENVGGKIFTFGSYRLGVHTKGADIDALCVAPRHVDRSDFFTSFYDKLKLQEEVKDLRAVEEAFVPAIKLCFDGIEIDILFARLALQTIPEDLDLRDDSLLKNLDIRCIRSLNGCRVTDEILHLVPNIDNFRLTLRAIKLWAKRHNIYSNILGFLGGVSWAMLVARTCQLYPNAIASTLVHKFFLVFSKWEWPNPVLLKQPEECNLNLPVWDPRVNPSDRYHLMPIITPAYPQQNSTYNVSVSTRMVMVEEFKQGLAITDEILLSKAEWSKLFEAPNFFQKYKHYIVLLASAPTEKQRLEWVGLVESKIRILVGSLEKNEFITLAHVNPQSFPAPKENPDKEEFRTMWVIGLVFKKTENSENLSVDLTYDIQSFTDTVYRQAINSKMFEVDMKIAAMHVKRKQLHQLLPSHVLQKKKKHSTEGVKLTPLNDSSLDLSMDSDNSMSVPSPTSAMKTSPLNSSGSSQGRNSPAPAVTAASVTNIQATEVSLPQINSSESSGGTSSESIPQTATQPAISSPPKPTVSRVVSSTRLVNPPPRPSGNAAAKIPNPIVGVKRTSSPHKEESPKKTKTEEDETSEDANCLALSGHDKTETKEQLDTETSTTQSETIQTATSLLASQKTSSTDLSDIPALPANPIPVIKNSIKLRLNR 0.2865 +1-deoxy-d-xylulose 5-phosphate CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)/C=C/c1ccc(O)c(O)c1 MPVDVASPAGKTVCVTGAGGYIASWIVKILLERGYTVKGTVRNPDDPKNTHLRELEGGKERLILCKADLQDYEALKAAIDGCDGVFHTASPVTDDPEQMVEPAVNGAKFVINAAAEAKVKRVVITSSIGAVYMDPNRDPEAVVDESCWSDLDFCKNTKNWYCYGKMVAEQAAWETAKEKGVDLVVLNPVLVLGPPLQPTINASLYHVLKYLTGSAKTYANLTQAYVDVRDVALAHVLVYEAPSASGRYLLAESARHRGEVVEILAKLFPEYPLPTKCKDEKNPRAKPYKFTNQKIKDLGLEFTSTKQSLYDTVKSLQEKGHLAPPPPPPSASQESVENGIKIGS 1.4882 +1-deoxy-d-xylulose 5-phosphate CCCCCCCC=O MATTNGAVENGQPDGKPPALPRPIRNLEVKFTKIFINNDWHESKSGRKFATYNPSTLEKICEVEEGDKPDVDKAVEAAQAAFQRGSPWRRLDALSRGQLLHQLADLVERDRAILATLETMDTGKPFLHAFFVDLEGCIKTFRYFAGWADKIQGRTIPTDDNVVCFTRHEPIGVCGAITPWNFPLLMLAWKLAPALCCGNTVVLKPAEQTPLTALYLASLIKEVGFPPGVVNIVPGFGPTVGAAISSHPQINKIAFTGSTEVGKLVREAASRSNLKRVTLELGGKNPCIVCADADLDLAVECAHQGVFFNQGQCCTAASRVFVEEQVYGEFVRRSVEFAKKRPVGDPFDAKTEQGPQIDQKQFDKILELIESGKKEGAKLECGGSAMEDRGLFIKPTVFSDVTDNMRIAKEEIFGPVQPILKFKNLEEVIKRANSTDYGLTAAVFTKNLDKALKLAAALESGTVWINCYNAFYAQAPFGGFKMSGNGRELGEYALAEYTEVKTVTIKLEEKNP 3.9516 +1-deoxy-d-xylulose 5-phosphate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MPFPVTTQGSQQTQPPQKHYGITSPISLAAPKETDCLLTQKLVETLKPFGVFEEEEELQRRILILGKLNNLVKEWIREISESKNLPQSVIENVGGKIFTFGSYRLGVHTKGADIDALCVAPRHVDRSDFFTSFYDKLKLQEEVKDLRAVEEAFVPVIKLCFDGIEIDILFARLALQTIPEDLDLRDDSLLKNLDIRCIRSLNGCRVTDEILHLVPNIDNFRLTLRAIKLWAARHNIYSNILGFLGGVSWAMLVARTCQLYPNAIASTLVHKFFLVFSKWEWPNPVLLKQPEECNLNLPVWDPRVNPSDRYHLMPIITPAYPQQNSTYNVSVSTRMVMVEEFKQGLAITDEILLSKAEWSKLFEAPNFFQKYKHYIVLLASAPTEKQRLEWVGLVESKIRILVGSLEKNEFITLAHVNPQSFPAPKENPDKEEFRTMWVIGLVFKKTENSENLSVDLTYDIQSFTDTVYRQAINSKMFEVDMKIAAMHVKRKQLHQLLPSHVLQKKKKHSTEGVKLTPLNDSSLDLSMDSDNSMSVPSPTSAMKTSPLNSSGSSQGRNSPAPAVTAASVTNIQATEVSLPQINSSESSGGTSSESIPQTATQPAISSPPKPTVSRVVSSTRLVNPPPRPSGNAAAKIPNPIVGVKRTSSPHKEESPKKTKTEEDETSEDANCLALSGHDKTETKEQLDTETSTTQSETIQTATSLLASQKTSSTDLSDIPALPANPIPVIKNSIKLRLNR 0.0361 +nadph CC(O)=N[C@H]1C(OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1O MTDTKQLFIEAGQSQLFHNWESLSRKDQEELLSNLEQISSKRSPAKLLEDCQNAIKFSLANSSKDTGVEISPLPPTSYESLIGNSKKENEYWRLGLEAIGKGEVAVILMAGAQGTRLGSSQPKGCYDIGLPSKKSLFQIQAEKLIRLQDMVKDKKVEIPWYIMTSGPTRAATEAYFQEHNYFGLNKEQITFFNQGTLPAFDLTGKHFLMKDPVNLSQSPDGNGGLYRAIKENKLNEDFDRRGIKHVYMYCVDNVLSKIADPVFIGFAIKHGFELATKAVRKRDAHESVGLIATKNEKPCVIEYSEISNELAEAKDKDGLLKLRAGNIVNHYYLVDLLKRDLDQWCENMPYHIAKKKIPAYDSVTGKYTKPTEPNGIKLEQFIFDVFDTVPLNKFGCLEVDRCKEFSPLKNGPGSKNDNPETSRLAYLKLGTSWLEDAGAIVKDGVLVEVSSKLSYAGENLSQFKGKVFDRSGIVLEK 0.7483 +nadph CCC=O MSERVKVAILGSGNIGTDLMYKLLKNPGHMELVAVVGIDPKSEGLARARALGLEASHEGIAYILERPEIKIVFDATSAKAHVRHAKLLREAGKIAIDLTPAARGPYVVPPVNLKEHLDKDNVNLITCGGQATIPLVYAVHRVAPVLYAEMVSTVASRSAGPGTRQNIDEFTFTTARGLEAIGGAKKGKAIIILNPAEPPILMTNTVRCIPEDEGFDREAVVASVRAMEREVQAYVPGYRLKADPVFERLPTPWGERTVVSMLLEVEGAGDYLPKYAGNLDIMTASARRVGEVFAQHLLGKPVEEVVA 15.1668 +nadph CC(O)=N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1O MLNNAMSVVILAAGKGTAMYSDLPKVLHTLAGKAMVQHVIDAANELGAAHVHLVYGHGGDLLKQALKDDNLNWVLQAEQLGTGHAMQQAAPFFADDEDILMLYGDVPLISVETLQRLRDAKPQGGIGLLTVKLDDPTGYGRITRENGKVTGIVEHKDATDEQRQIQEINTGILIANGADMKRWLAKLTNNNAQGEYYITDIIALAYQEGREIVAVHPQRLSEVEGVNNRLQLSRLERVYQSEQAEKLLLAGVMLRDPARFDLRGTLTHGRDVEIDTNVIIEGNVTLGHRVKIGTGCVIKNSVIGDDCEISPYTVVEDANLAAACTIGPFARLRPGAELLEGAHVGNFVEMKKARLGKGSKAGHLTYLGDAEIGDNVNIGAGTITCNYDGANKFKTIIGDDVFVGSDTQLVAPVTVGKGATIAAGTTVTRNVGENALAISRVPQTQKEGWRRPVKKK 4.4376 +nadph CC(O)=N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1O MLNNAMSVVILAAGKGTRMYSDLPAVLHTLAGKAMVQHVIDAANELGAAHVHLVYGHGGDLLKQALKDDNLNWVLQAEQLGTGHAMQQAAPFFADDEDILMLYGDVPLISVETLQRLRDAKPQGGIGLLTVKLDDPTGYGRITRENGKVTGIVEHKDATDEQRQIQEINTGILIANGADMKRWLAKLTNNNAQGEYYITDIIALAYQEGREIVAVHPQRLSEVEGVNNRLQLSRLERVYQSEQAEKLLLAGVMLRDPARFDLRGTLTHGRDVEIDTNVIIEGNVTLGHRVKIGTGCVIKNSVIGDDCEISPYTVVEDANLAAACTIGPFARLRPGAELLEGAHVGNFVEMKKARLGKGSKAGHLTYLGDAEIGDNVNIGAGTITCNYDGANKFKTIIGDDVFVGSDTQLVAPVTVGKGATIAAGTTVTRNVGENALAISRVPQTQKEGWRRPVKKK 60.9937 +pyruvate O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O MQFALALDTNSGPHQIRSCEGDGIDRLEKLSIGGRKQEKALRNRCFGGRVAATTQCILTSDACPETLHSQTQSSRKNYADANRVSAIILGGGTGSQLFPLTSTRATPAVPVGGCYRLIDIPMSNCFNSGINKIFVMSQFNSTSLNRHISRTYLEGGINFADGSVQVLAATQMPEEPAGWFQGTADSIRKFIWVLEDYYSHKSIDNIVILSGDQLYRMNYMELVQKHVEDDADITISCAPVDESRASKNGLVKIDHTGRVLQFFEKPKGADLNSMRVETNFLSYAIDDAQKYPYLASMGIYVFKKDALLDLLKSKYTQLHDFGSEILPRAVLDHSVQACIFTGYWEDVGTIKSFFDANLALTEQPSKFDFYDPKTPFFTAPRCLPPTQLDKCKMKYAFISDGCLLRECNIEHSVIGVCSRVSSGCELKDSVMMGADTYETEEEASKLLLAGKVPVGIGRNTKIRNCIIDMNARIGKNVVITNSKGIQEADHPEEGYYIRSGIVVILKNATINDGSVI 3.2237 +pyruvate Cc1cc(C=O)ccc1O MSQRLAAYENMSLQLIAGEWRVGKAGRDLDVLDPFTQEKLLQIPLANREDLDEAYRSARQAQVAWAACGPSERAQVMLNAVRIFDERRDEIIDWIIRESGSTRIKAQIEWGAARAITQESASLPSRVHGRILASDVPGKESRVYREPLGVIGIISPWNFPLHLTARSLAPALALGNACVIKPASDTPVTGGLLLAHIFEEAGLPKGVLSVVVGSGSEIGDAFVEHEVPGFISFTGSTQVGRNIGRIAAGGEHLKHVALELGGNSPFVVLADADLDQAVNAAVVGKFLHQGQICMAINRIIVEDSVYDEFVNRYAERVKSLPYGDPSKPETVVGPVINAKQLAGLQDKIATAKSEGARVMVEGEAQGNVLPPHVFADVTADMEIAREEIFGPLVGIQRARDEAHALELANSSEYGLSSAVFTSSLERGVKFARGIRAGMTHINDIPVNDEPNAPFGGEKNSGLGRFNGDWAIEEFTTDHWITVQHAPRRYPF 0.3412 +l-lactate N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MCRFLISTPFSRRRGERKAEAGRMARSVSYVSAAKLLAMARSNPRVAIIDVRDEERSYQAHIGGSHHFSSRSFAARLPELARATGDKDTVVFHCALSKVRGPSCAKMFSDYLSETKEESGTKNIMVLERGFNGWELSGQPVCRCTDAPCKGTCSPEEPEL 0.1829 +nadh O=P(O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO MNKNKNIGIILAGGVGSRMGLGYPKQFSKIAGKTALEHTLAIFQEHKEIDEIIIVSERTSYRRIEDIVSKLDFSKVNRIIFGGKERSDSTLSAITALQDEPENTKLIIHDAVRPLLATEIISECIAKLDKYNAVDVAIPAVDTIVHVNNDTQEIIKIPKRAEYYQGQTPQAFKLGTLKKAYDIYTQGGIEGTCDCSIVLKTLPEERVGIVSGSETNIKLTRPVDLFIADKLFQSRSHFSLRNITSIDRLYDMKDQVLVVIGGSYGIGAHIIDIAKKFGIKTYSLSRSNGVDVGDVKSIEKAFAEIYAKEHKIDHIVNTAAVLNHKTLVSMSYEEILTSINVNYTGMINAVITAYPYLKQTHGSFLGFTSSSYTRGRPFYAIYSSAAAAVVNLTQAISEEWLPDNIKINCVNPERTKTPMRTKAFGIEPEGTLLDAKTVAFASLVVLASRETGNIIDVVLKDEEYITNILADLYK 2.1950 +nadh N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1 MATTHLDVCAVVPAAGFGRRMQTECPKQYLSIGNQTILEHSVYALLAHPRVKRVVIAISPGDSRFAQLPLANHPQITVVDGGDERADSVLAGLKAAGDAQWVLVHDAAAPCLHQDDLARLLALSETSRTGGILAAPVRDTMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGAAITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT 0.3870 +nad+ N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1 MATTHLDVCAVVPAAGFGRKMQTECPKQYLSIGNQTILEHSVHALLAHPRVKRVVIAISPGDSRFAQLPLANHPRITVVDGGEERADSVLAGLKAAGDAQWVLVHDAARPCLHQDDLARLLALSETSRTGGILAAPVRDTMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGATITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT 1.0355 +3-acetylpyridine-adenine dinucleotide N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MVAELTALRDQIDEVDKALLNLLAKRLELVAEVGEVKSRFGLPIYVPEREASMLASRRAEAEALGVPPDLIEDVLRRVMRESYSSENDKGFKTLCPSLRPVVIVGGGGQMGRLFEKMLTLSGYQVRILEQHDWDRAADIVADAGMVIVSVPIHVTEQVIGKLPPLPKDCILVDLASVKNGPLQAMLVAHDGPVLGLHPMFGPDSGSLAKQVVVWCDGRKPEAYQWFLEQIQVWGARLHRISAVEHDQNMAFIQALRHFATFAYGLHLAEENVQLEQLLALSSPIYRLELAMVGRLFAQDPQLYADIIMSSERNLALIKRYYKRFGEAIELLEQGDKQAFIDSFRKVEHWFGDYAQRFQSESRVLLRQANDNRQ 9.3030 +pyruvate N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1 MATTHLDVCAVVPAAGFGRRMQTECPKQYLSIGNQTILEHSVHALLAHPRVKRVVIAISPGDSRFAQLPLANHPQITVVDGGDERADSVLAGLKAAGDAQWVLVHDAARPCLHQDDLARLLALSETSRTGGILAAPVRDVMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGATITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT 0.5140 +nadh CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@@H]1O MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAHVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY 0.0057 +nadh N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1 MATTHLDVCAVVPAAGFGKRMQTECPKQYLSIGNQTILEHSVHALLAHPRVKRVVIAISPGDSRFAQLPLANHPQITVVDGGDERADSVLAGLKAAGDAQWVLVHDAARPCLHQDDLARLLALSETSRTGGILAAPVRDTMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGATITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT 4.2037 +nadh N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1 MATTHLDVCAVVPAAGFGKRMQTECPKQYLSIGNQTILEHSVYALLAHPRVKRVVIAISPGDSRFAQLPLANHPQITVVDGGDERADSVLAGLKAAGDAQWVLVHDAARPCLHQDDLARLLALSETSRTGGILAAPVRDTMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGAAITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT 3.1930 +nadh N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(O)n1 MKEFYLTVEQIGDSIFERYIDSNGRERTREVEYKPSLFAHCPESQATKYFDIYGKPCTRKLFANMRDASQWIKRMEDIGLEALGMDDFKLAYLSDTYNYEIKYDHTKIRVANFDIEVTSPDGFPEPSQAKHPIDAITHYDSIDDRFYVFDLLNSPYGNVEEWSIEIAAKLQEQGGDEVPSEIIDKIIYMPFDNEKELLMEYLNFWQQKTPVILTGWNVESFDIPYVYNRIKNIFGESTAKRLSPHRKTRVKVIENMYGSREIITLFGISVLDYIDLYKKFSFTNQPSYSLDYISEFELNVGKLKYDGPISKLRESNHQRYISYNIIDVYRVLQIDAKRQFINLSLDMGYYAKIQIQSVFSPIKTWDAIIFNSLKEQNKVIPQGRSHPVQPYPGAFVKEPIPNRYKYVMSFDLTSLYPSIIRQVNISPETIAGTFKVAPLHDYINAVAERPSDVYSCSPNGMMYYKDRDGVVPTEITKVFNQRKEHKGYMLAAQRNGEIIKEALHNPNLSVDEPLDVDYRFDFSDEIKEKIKKLSAKSLNEMLFRAQRTEVAGMTAQINRKLLINSLAGALGNVWFRYYDLRNATAITTFGQMALQWIERKVNEYLNEVCGTEGEAFVLYGDTDSIYVSADKIIDKVGESKFRDTNHWVDFLDKFARERMEPAIDRGFREMCEYMNNKQHLMFMDREAIAGPPLGSKGIGGFWTGKKRYALNVWDMEGTRYAEPKLKIMGLETQKSSTPKAVQKALKECIRRMLQEGEESLQEYFKEFEKEFRQLNYISIASVSSANNIAKYDVGGFPGPKCPFHIRGILTYNRAIKGNIDAPQVVEGEKVYVLPLREGNPFGDKCIAWPSGTEITDLIKDDVLHWMDYTVLLEKTFIKPLEGFTSAAKLDYEKKASLFDMFDF 0.3147 +3-hydroxypyruvate N=c1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O3)c2[nH]1 MKEFYLTVEQIGDSIFERYIDSNGRERTREVEYKPSLFAHCPESQATKYFDIYGKPCTRKLFANMRDASQWIKRMEDIGLEALGMDDFKLAYLSDTYNYEIKYDHTKIRVANFDIEVTSPDGFPEPSQAKHPIDAITHYDSIDDRFYVFDLLNSPYGNVEEWSIEIAAKLQEQGGDEVPSEIIDKIIYMPFDNEKELLMEYLNFWQQKTPVILTGWNVESFAIPYVYNRIKNIFGESTAKRLSPHRKTRVKVIENMYGSREIITLFGISVLDYIDLYKKFSFTNQPSYSLDYISEFELNVGKLKYDGPISKLRESNHQRYISYNIIAVYRVLQIDAKRQFINLSLDMGYYAKIQIQSVFSPIKTWDAIIFNSLKEQNKVIPQGRSHPVQPYPGAFVKEPIPNRYKYVMSFDLTSLYPSIIRQVNISPETIAGTFKVAPLHDYINAVAERPSDVYSCSPNGMMYYKDRDGVVPTEITKVFNQRKEHAGYMLAAQRNGEIIKEALHNPNLSVDEPLDVDYRFDFSDEIKEKIKKLSAKSLNEMLFRAQRTEVAGMTAQINRKLLINSLYGALGNVWFRYYDLRNATAITTFGQMALQWIERKVNEYLNEVCGTEGEAFVLYGDTDSIYVSADKIIDKVGESKFRDTNHWVDFLDKFARERMEPAIDRGFREMCEYMNNKQHLMFMDREAIAGPPLGSKGIGGFWTGKKRYALNVWDMEGTRYAEPKLKIMGLETQKSSTPKAVQKALKECIRRMLQEGEESLQEYFKEFEKEFRQLNYISIASVSSANNIAKYDVGGFPGPKCPFHIRGILTYNRAIKGNIDAPQVVEGEKVYVLPLREGNPFGDKCIAWPSGTEITDLIKDDVLHWMDYTVLLEKTFIKPLEGFTSAAKLDYEKKASLFDMFDF 0.0181 +pyruvate C=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MAFNSADINSFRDIWVFCEQREGKLINTDFELISEGRKLADERGSKLVGILLGHEVEEIAKELGGYGADKVIVCDHPELKFYTTDAYAKVLCDVVMEEKPEVILIGATNIGRDLGPRCAARLHTGLTADCTHLDIDMNKYVDFLSTSSTLDISSMTFPMEDTNLKMTRPAFGGHLMATIICPRFRPCMSTVRPGVMKKAEFSQEMAQACQVVTRHVNLSDEDLKTKVINIVKETKKIVDLIGAEIIVSVGRGISKDVQGGIALAEKLADAFGNGVVGGSRAVIDSGWLPADHQVGQTGKTVHPKVYVALGISGAIQHKAGMQDSELIIAVNKDETAPIFDCADYGITGDLFKIVPMMIDAIKEGKNA 47.4780 +pyruvate O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1 MKEFYLTVEQIGDSIFERYIDSNGRERTREVEYKPSLFAHCPESQATKYFDIYGKPCTRKLFANMRDASQWIKRMEDIGLEALGMDDFKLAYLSDTYNYEIKYDHTKIRVANFDIEVTSPDGFPEPSQAKHPIDAITHYDSIDDRFYVFDLLNSPYGNVEEWSIEIAAKLQEQGGDEVPSEIIDKIIYMPFDNEKELLMEYLNFWQQKTPVILTGWNVESFAIPYVYNRIKNIFGESTAKRLSPHRKTRVKVIENMYGSREIITLFGISVLDYIDLYKKFSFTNQPSYSLDYISEFELNVGKLKYDGPISKLRESNHQRYISYNIIAVYRVLQIDAKRQFINLSLDMGYYAKIQIQSVFSPIKTWDAIIFNSLKEQNKVIPQGRSHPVQPYPGAFVKEPIPNRYKYVMSFDLTSLYPSIIRQVNISPETIAGTFKVAPLHDYINAVAERPSDVYSCSPNGMMYYKDRDGVVPTEITKVFNQRAEHKGYMLAAQRNGEIIKEALHNPNLSVDEPLDVDYRFDFSDEIKEKIKKLSAKSLNEMLFRAQRTEVAGMTAQINRKLLINSLYGALGNVWFRYYDLRNATAITTFGQMALQWIERKVNEYLNEVCGTEGEAFVLYGDTDSIYVSADKIIDKVGESKFRDTNHWVDFLDKFARERMEPAIDRGFREMCEYMNNKQHLMFMDREAIAGPPLGSKGIGGFWTGKKRYALNVWDMEGTRYAEPKLKIMGLETQKSSTPKAVQKALKECIRRMLQEGEESLQEYFKEFEKEFRQLNYISIASVSSANNIAKYDVGGFPGPKCPFHIRGILTYNRAIKGNIDAPQVVEGEKVYVLPLREGNPFGDKCIAWPSGTEITDLIKDDVLHWMDYTVLLEKTFIKPLEGFTSAAKLDYEKKASLFDMFDF 0.1839 +2-oxoadipate CCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MRIYVCVKQVPDTSGKVAVNPDGTLNRASMAAIINPDDMSAIEQALKLKDETGCQVTALTMGPPPAEGMLREIIAMGADDGVLISAREFGGSDTFATSQIISAAIHKLGLSNEDMIFCGRQAIDGDTAQVGPQIAEKLSIPQVTYGAGIKKSGDLVLVKRMLEDGYMMIEVETPCLITCIQDKAVKPRYMTLNGIMECYSKPLLVLDYEALKDEPLIELDTIGLKGSPTNIFKSFTPPQKGVGVMLQGTDKEKVEDLVDKLMQKHVI 15.7995 +co2+ O=P(O)(O)OCC(O)COP(=O)(O)OCC(O)CO MSLVVDTNKRKQKGKSFYTEEQKKVMIENTVIKCILKSLKNNLGSLELLISIDSEHQFLEDYQLFLKLKERRSGTESEFPLQNTGSLEYKTEINAHVLPMPVEMGQTYDFYVEFRKKYEDAEQEPLLKRLSAEVNSIERAFHVDQTTELLILPYTTDKGNFSIKVKREAKIIRFDQIEISSEEISITGYAGYLSSENQYRIKNLNLILKKGGETPIEEKFPIKLERKTHGLENMRADGFVPELYDFEVKVPLKEIPFSNEKRYVYRLFMEYICNDDEGTDIQFNSTALVLGDRKNKLKGLVSIIKTNNAPVRYEVFKKKKKQTLGIRVNDYSLKTRMKYFIKGKKKRLVSKIKKITKMRNKLITKTYKSLFMMASRMPVKRKTVIFESFNGKQYSCNPRAIYEYMRENHPEYKMYWSVNKQYSAPFDEKGIPYINRLSLKWLFAMARAEYWVVNSRLPLWIPKPSHTTYLQTWHGTPLKRLAMDMEEVHMPGTNTKKYKRNFIKEASNWDYLISPNGYSTEIFTRAFQFNKTMIESGYPRNDFLHNDNNEETISLIKSRLNIPRDKKVILYAPTWRDDQFYAKGRYKFDLDLDLHQLRQELGNEYIVILRMHYLVAENFDLGPFEGFAYDFSAYEDIRALYMVSDLLITDYSSVFFDFANLKRPMLFFVPDIETYRDKLRGFYFDFEKEAPGPLVKTTEETIEAIKQISSPDYKLPVSFGPFYDKFCYLESGRSSEKVVNTVFKAE 18.0064 +pyruvate [Mg+2] MVFPAKRFCLVPSMEGVRWAFSCGTWLPSRAEWLLAVRSIQPEEKERIGQFVFARDAKAAMAGRLMIRKLVAEKLNIPWNHIRLQRTAKGKPVLAKDSSNPYPNFNFNISHEGDYAVLAAEPELQVGIDIMKTSFPGRGSIPEFFHIMKRKFTNKEWETIRSFKDEWTQLDMFYRNWALKQSFIKAIGVGLGFELQRLEFDLSPLNLDIGQVYKETRLFLDGEEEKEWAFEESKIDEHHFVAVALRKPDGSRHQDVPSQDDSKPTQRQFTILNFNDLMSSAVPMTPEDPSFWDCFCFTEEIPIRNGTKS 0.0002 +pyruvate [Na+] MNHSLKPWNTFGIDHNAQHIVCAEDEQQLLNAWQYATAEGQPVLILGEGSNVLFLEDYRGTVIINRIKGIEIHDEPDAWYLHVGAGENWHRLVKYTLQEGMPGLENLALIPGCVGSSPIQNIGAYGVELQRVCAYVDSVELATGKQVRLTAKECRFGYRDSIFKHEYQDRFAIVAVGLRLPKEWQPVLTYGDLTRLDPTTVTPQQVFNAVCHMRTTKLPDPKVNGNAGSFFKNPVVSAETAKALLSQFPTAPNYPQADGSVKLAAGWLIDQCQLKGMQIGGAAVHRQQALVLINEDNAKSEDVVQLAHHVRQKVGEKFNVWLEPEVRFIGASGEVSAVETIS 11.9625 +pyruvate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MNHSLKPWNTFGIDHNAQHIVCAEDEQQLLNAWQYATAEGQPVLILGEGSNVLFLEDYRGTVIINRIKGIEIHDEPDAWYLHVGAGENWHRLVKYTLQEGMPGLENLALIPGCVGSSPIQNIGAYGVELQRVCAYVDSVELATGKQVRLTAKECRFGYRDSIFKHEYQDRFAIVAVGLRLPKEWQPVLTYGDLTRLDPTTVTPQQVFNAVCHMRTTKLPDPKVNGNAGSFFKNPVVSAETAKALLSQFPTAPNYPQADGSVKLAAGWLIDQCQLKGMQIGGAAVHRQQALVLINEDNAKSEDVVQLAHHVRQKVGEKFNVWLEPEVRFIGASGEVSAVETIS 62.8730 +nadh Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O MNSELDYYEKFEEVHGILMYKDFVKYWDNVEAFQARPDDLVIATYPKSGTTWVSEIVYMIYKEGDVEKCKEDVIFNRIPFLECRKENLMNGVKQLDEMNSPRIVKTHLPPELLPASFWEKDCKIIYLCRNAKDVAVAFYYFFLMVAGHPNPGSFPEFVEKFMQGQVPYGSWYKHVKSWWEKGKSPRVLFLFYEDLKEDIRKEVIKLIHFLERKPSEELVDRIIHHTSFQEMKNNPSTNYTTLPDEIMNQKLSPFMRKGITGDWKNHFTVALNEKFDKHYEQQMKESTLKFRTEI 3.4816 +nadh O=C([O-])CCC(=O)[O-] MQTFQADLAIVGAGGAGLRAAIAAAQANPNAKIALISKVYPMRSHTVAAEGGSAAVAQDHDSFEYHFHDTVAGGDWLCEQDVVDYFVHHCPTEMTQLELWGCPWSRRPDGSVNVRRFGGMKIERTWFAADKTGFHMLHTLFQTSLQFPQIQRFDEHFVLDILVDDGHVRGLVAMNMMEGTLVQIRANAVVMATGGAGRVYRYNTNGGIVTGDGMGMALSHGVPLRDMEFVQYHPTGLPGSGILMTEGCRGEGGILVNKNGYRYLQDYGMGPETPLGEPKNKYMELGPRDKVSQAFWHEWRKGNTISTPRGDVVYLDLRHLGEKKLHERLPFICELAKAYVGVDPVKEPIPVRPTAHYTMGGIETDQNCETRIKGLFAVGECSSVGLHGANRLGSNSLAELVVFGRLAGEQATERAATAGNGNEAAIEAQAAGVEQRLKDLVNQDGGENWAKIRDEMGLAMEEGCGIYRTPELMQKTIDKLAELQERFKRVRITDTSSVFNTDLLYTIELGHGLNVAECMAHSAMARKESRGAHQRLDEGCTERDDVNFLKHTLAFRDADGTTRLEYSDVKITTLPPAKRVYGGEADAADKAEAANKKEKANG 55.7818 +3-hydroxypyruvate O=C([O-])/C=C/C(=O)[O-] MLNAARGLAIRLSTRRALSYSGPCCAAKTSNIAEYKVVDHAFDAVVVGAGGAGLRAAMGLSEGGLKTAVITKLFPTRSHTVAAQGGVNAALGNMNPDDWRWHFYDTVKGSDWLGDQDAIHYMTREAVRAVIELENYGMPFSRTADGKIYQRAFGGQSNDFGRGGQAHRTCCVADRTGHSMLHTLYGSSLQYNCQYFIEFFALDLIMDKGACVGVVAMDLEDGTIHRFRSKNTVLATGGYGRAFFSCTSAHTCTGDGTALATRAGIGNSDMEFVQFHPTGIYGAGCLITEGSRGEGGFLVNSKGERFMERYAPNAKDLASRDVVSRAMTVEIMEGRGVGPEKDHIYLQLHHLPVEQLLTRLPGISETAKIFAGVDVAKEPIPVIPTVHYNMGGVPTNYMGQVLKYTRAKGDQLVPGLYAAGEAAAHSVHGANRLGANSLLDLVIFGRACALSILKNTKPGETPPDLPANAGEASIANLDKMRHANGDIPTAELRLQMQKTMQKHAAVFRRGDILAEGVEKMKGLYKDLKHLKTTDRGLVWNSDLIETLELQNLMLNAMQTIVAAENRKESRGAHARDDFPNRIDEYDYSKPLEGQVKKPIDQHWRKHSIIYQEPETGKVTLDYRPVIDKTLDKSETDWVPPKVRSY 2.8262 +3-hydroxypyruvate CCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MAATLLARACGLVRGAPWPWGWRRLHTVYQSVELPETHQMLRQTCRDFAEKELFPIAAQVDKEHRFPAAQVKKMGELGLMAMNVPEELSGAGLDYLAYSIAMEEISRGCASTGVIMSVNNSLYLGPILKFGTKEQKQQWVAPFTSGDKIGCFALSEPGNGSDAGAAATTARADGDSWVLSGTKAWITNAWEASAVVVFASTDRSLHNKGISAFLVPMPTPGLTLGKKEDKLGIRASSTANLIFEDRRIPKDSLLGEPGLGFKIAMQTLDTGRIGIASQALGIAQAALDCAVTYAENRSAFGAPLTKLQAIQFKLADMALALESARLLTWRAAMLKDNKKPFTKEAAMAKLAASEAATAITHQAMQILGGMGYVKEMPAERHYRDARITEIYEGTSEIQRLVVAGHLLKSYRS 0.5721 +nad+ CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CCC(=O)O MTERIRNVALRSKVCPAETASELIKHGDVVGTSGFTGAGYPKEVPKALAQRMEAAHDRGEKYQISLITGASTGPQLDGELAKANGVYFRSPFNTDATMRNRINAGETEYFDNHLGQVAGRAVQGNYGKFNIALVEATAITEDGGIVPTSSVGNSQTFLNLAEKVIIEVNEWQNPMLEGIHDIWDGNVSGVPTRDIVPIVRADQRVGGPVLRVNPDKIAAIVRTNDRDRNAPFAAPDETAKAIAGYLLDFFGHEVKQNRLPPSLLPLQSGVGNVANAVLEGLKEGPFENLVGYSEVIQDGMLAMLDSGRMRIASASSFSLSPEAAEEINNRMDFFRSKIILRQQDVSASPGIIRRLGCIAMNGMIEADIYGNVNSTRVMGSKMMNGIGGSGDFARSSYLSIFLSPSTAKGGKISAIVPMAAHVDHIMQDAQIFVTEQGLADLRGLSPVQRAREIISKCAHPDYRPMLQDYFDRALKNSFGKHTPHLLTEALSWHQRFIDTGTMLPS 1.2343 +3-hydroxypyruvate CCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MAAALLARASGPARRALCPRAWRQLHTIYQSVELPETHQMLLQTCRDFAEKELFPIAAQVDKEHLFPAAQVKKMGGLGLLAMDVPEELGGAGLDYLAYAIAMEEISRGCASTGVIMSVNNSLYLGPILKFGSKEQKQAWVTPFTSGDKIGCFALSEPGNGSDAGAASTTARAEGDSWVLNGTKAWITNAWEASAAVVFASTDRALQNKGISAFLVPMPTPGLTLGKKEDKLGIRGSSTANLIFEDCRIPKDSILGEPGMGFKIAMQTLDMGRIGIASQALGIAQTALDCAVNYAENRMAFGAPLTKLQVIQFKLADMALALESARLLTWRAAMLKDNKKPFIKEAAMAKLAASEAATAISHQAIQILGGMGYVTEMPAERHYRDARITEIYEGTSEIQRLVIAGHLLRSYRS 20.8698 +d-lactate C=CC[N+](C)(C)c1ccc(CCC(=O)CCc2ccc([N+](C)(C)CC=C)cc2)cc1 MRPPQCLLHTPSLASPLLLLLLWLLGGGVGAEGREDAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPGGTGGNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDALSDTPEALINAGDFHGLQVLVGVVKDEGSYFLVYGAPGFSKDNESLISRAEFLAGVRVGVPQVSDLAAEAVVLHYTDWLHPEDPARLREALSDVVGDHNVVCPVAQLAGRLAAQGARVYAYVFEHRASTLSWPLWMGVPHGYEIEFIFGIPLDPSRNYTAEEKIFAQRLMRYWANFARTGDPNEPRDPKAPQWPPYTAGAQQYVSLDLRPLEVRRGLRAQACAFWNRFLPKLLSATDTLDEAERQWKAEFHRWSSYMVHWKNQFDHYSKQDRCSDL 215.6462 +nadh O=C(O)Cc1cccc2ccccc12 MEMLEEHRCFEGWQQRWRHDSSTLNCPMTFSIFLPPPRDHTPPPVLYWLSGLTANDENFTTKAGAQRVAAELGIVLVMPDTSPRGEKVANDDGYDLGQGAGFYLNATQPPWATHYRMYDYLRDELPALVQSQFNVSDRCAISGHSMGGHGALIMALKNPGKYTSVSAFAPIVNPCSVPWGIKAFSSYLGEDKNAWLEWDSCALMYASNAQDAIPTLIDQGDNDQFLADQLQPAVLAEAARQKAWPMTLRIQPGYDHSYYFIASFIEDHLRFHAQYLLK 5.9355 +d-lactate CCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MAARLLLRSLRVLSARSATLPPPSARCSHSGAEARLETPSAKKLTDIGIRRIFSSEHDIFRESVRKFFQEEVIPYHEEWEKAGEVSRELWEKAGKQGLLGINIAEKHGGIGGDLLSTAVTWEEQAYSNCTGPGFSLHSDIVMPYIANYGTKEQIEQFIPQMTAGKCIGAIAMTEPGAGSDLQGVRTNAKRSGSDWILNGSKVFITNGWLSDLVIVVAVTNREARSPAHGISLFLVENGMKGFIKGKKLHKMGMKAQDTAELFFEDVRLPASALLGEENKGFYYLMQELPQERLLIADLAISACEFMFEETRNYVRQRKAFGKTVAHIQTVQHKLAELKTNICVTRAFVDSCLQLHETKRLDSASASMAKYWASELQNTVAYQCVQLHGGWGYMWEYPIAKAYVDARVQPIYGGTNEIMKELIARQIVSDS 5.7533 +quinate Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C MAARLLLRSLRVLSARSATLPPPSARCSHSGAEARLETPSAKKLTDIGIRRIFSSEHDIFRESVRKFFQEEVIPYHEEWEKAGEVSRELWEKAGKQGLLGINIAEKHGGIGGDLLSTAVTWEEQAYSNCTGPGFSLHSDIVMPYIANYGTKEQIEQFIPQMTAGKCIGAIAMTEPGAGSDLQGVRTNAKRSGSDWILNGSKVFITNGWLSDLVIVVAVTNREARSPAHGISLFLVENGMKGFIKGKKLHKMGMKAQDTAELFFEDVRLPASALLGEENKGFYYLMQELPQERLLIADLAISACEFMFEETRNYVRQRKAFGKTVAHIQTVQHKLAELKTNICVTRAFVDSCLQLHETKRLDSASASMAKYWASELQNTVAYQCVQLHGGWGYMWEYPIAKAYVDARVQPIYGGTNEIMKELIARQIVSDS 6.7236 +nad+ CCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MLRSCAARLRTLGALCLPPVGRRLPGSEPRPELRSFSSEVILKDCSVPNPSWNKDLRLLFDQFMKKCEDGSWKRLPSYKRTPTEWIQDFKTHFLDPKLMKEEQMSQAQLFTRSFDDGLGFEYVMFYNDIEKRMVCLFQGGPYLEGPPGFIHGGAIATMIDATVGMCAMMAGGIVMTANLNINYKRPIPLCSVVMINSQLDKVEGRKFFVSCNVQSVDEKTLYSEATSLFIKLNPAKSLT 1.4542 +nad+ CCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MAAGFGRCCRVLRSISRFHWRSQHTKANRQREPGLGFSFEFTEQQKEFQATARKFAREEIIPVAAEYDKTGEYPVPLIRRAWELGLMNTHIPENCGGLGLGTFDACLISEELAYGCTGVQTAIEGNSLGQMPIIIAGNDQQKKKYLGRMTEEPLMCAYCVTEPGAGSDVAGIKTKAEKKGDEYIINGQKMWITNGGKANWYFLLARSDPDPKAPANKAFTGFIVEADTPGIQIGRKELNMGQRCSDTRGIVFEDVKVPKENVLIGDGAGFKVAMGAFDKTRPVVAAGAVGLAQRALDEATKYALERKTFGKLLVEHQAISFMLAEMAMKVELARMSYQRAAWEVDSGRRNTYYASIAKAFAGDIANQLATDAVQILGGNGFNTEYPVEKLMRDAKIYQIYEGTSQIQRLIVAREHIDKYKN 7.8920 +nad+ O=C([O-])/C=C/C(=O)[O-] MTASLTTKFLNNTYENPFMNASGVHCMTTQELDELANSKAGAFITKSATTLEREGNPEPRYISVPLGSINSMGLPNEGIDYYLSYVLNRQKNYPDAPAIFFSVAGMSIDENLNLLRKIQDSEFNGITELNLSCPNVPGKPQVAYDFDLTKETLEKVFAFFKKPLGVKLPPYFDFAHFDIMAKILNEFPLAYVNSINSIGNGLFIDVEKESVVVKPKNGFGGIGGEYVKPTALANVRAFYTRLRPEIKVIGTGGIKSGKDAFEHLLCGASMLQIGTELQKEGVKIFERIEKELKDIMEAKGYTSIDQFRGKLNSI 50.3585 +nadph CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccc(O)cc1 MARSITMQQRIEFGDCDPAGIVWFPNYHRWLDAASRNYFIKCGLPPWRQTVVERGIVGTPIVSCNASFVCTASYDDVLTIETCIKEWRRASFVQRHSVSRTTPGGDVQLVMRADEIRVFAMNDGERLRAIEVPADYIELCS 2.5802 +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MANQRMLGFVHTAQRMPDKRPAAERRQDFAEIYARFSDERANEQANRCSQCGVPFCQVHCPVSNNIPDWLKLTSEGRLEEAYEVSQATNNFPEICGRICPQDRLCEGNCVIEQSTHGAVTIGSVEKYINDTAWDQGWVKPRTPSRELGLSVGVIGAGPAGLAAAEELRAKGYEVHVYDRYDRMGGLLVYGIPGFKLEKSVVERRVKLLADAGVIYHPNFEVGRDASLPELRRKHVAVLVATGVYKARDIKAPGSGLGNIVAALDYLTTSNKVSLGDTVEAYENGSLNAAGKHVVVLGGGDTAMDCVRTAIRQGATSVKCLYRRDRKNMPGSQREVAHAEEEGVEFIWQAAPEGFTGDTVVTGVRAVRIHLGVADATGRQTPQVIEGSEFTVQADLVIKALGFEPEDLPNAFDEPELKVTRWGTLLVDHRTKMTNMDGVFAAGDIVRGASLVVWAIRDGRDAAEGIHAYAKAKAEAPVAVAAE 3.0599 +1,5-anhydro-d-fructose O=C(O)C(=O)Cc1ccccc1 MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE 34.9488 +l-homoserine O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1 MNLSLSDLHRQVSRLVQQESGDCTGKLRGNVAANKETTFQGLTIASGARESEKVFAQTVLSHVANIVLTQEDTAKLLQSTVKHNLNNYELRSVGNGNSVLVSLRSDQMTLQDAKVLLEAALRQESGARGHVSSHSHSVLHAPGTPVREGLRSHLDPRTPPLPPRERPHTSGHHGAGEARATAPSTVSPYGPEARAELSSRLTTLRNTLAPATNDPRYLQACGGEKLNAFRDIQCCRQTAVRADLNANYIQVGNTRTIACQYPLQSQLESHFRMLAENRTPVLAVLASSSEIANQRFGMPDYFRQSGTYGSITVESKMTQQVGLGDGIMADMYTLTIREAGQKTISVPVVHVGNWPDQTAVSSEVTKALASLVDQTAETKRNMYESKGSSAVADDSKLRPVIHCRAGVGRTAQLIGAMCMNDSRNSQLSVEDMVSQMRVQRNGIMVQKDEQLDVLIKLAEGQGRPLLNS 31.9924 +nadph O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1 MNLSLSDLHRQVSRLVQQESGDCTGKLRGNVAANKETTFQGLTIASGARESEKVFAQTVLSHVANIVLTQEDTAKLLQSTVKHNLNNYELRSVGNGNSVLVSLRSDQMTLQDAKVLLEAALRQESGARGHVSSHSHSVLHAPGTPVREGLRSHLDPRTPPLPPRERPHTSGHHGAGEARATAPSTVSPYGPEARAELSSRLTTLRNTLAPATNDPRYLQACGGEKLNRFRDIQCCRQTAVRADLNANYIQVGNTRTIACQYPLQSQLESHFRMLAENRTPVLAVLASSSEIANQRFGMPDYFRQSGTYGSITVESKMTQQVGLGDGIMADMYTLTIREAGQKTISVPVVHVGNWPDQTAVSSEVTKALASLVDQTAETKRNMYESKGSSAVADDSKLRPVIHCRAGVGRTAQLIGAMCMNDSRNSQLSVEDMVSQMAVQRNGIMVQKDEQLDVLIKLAEGQGRPLLNS 42.8575 +nad+ O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1 MNLSLSDLHRQVSRLVQQESGDCTGKLRGNVAANKETTFQGLTIASGARESEKVFAQTVLSHVANIVLTQEDTAKLLQSTVKHNLNNYELRSVGNGNSVLVSLRSDQMTLQDAKVLLEAALRQESGARGHVSSHSHSVLHAPGTPVREGLRSHLDPRTPPLPPRERPHTSGHHGAGEARATAPSTVSPYGPEARAELSSRLTTLRNTLAPATNDPRYLQACGGEKLNRFRDIQCCRQTAVRADLNANYIQVGNTRTIACQYPLQSQLESHFRMLAENRTPVLAVLASSSEIANQRFGMPDYFRQSGTYGSITVESKMTQQVGLGDGIMADMYTLTIREAGQKTISVPVVHVGNWPDQTAVSSEVTKALASLVDQTAETKRNMYESKGSSAVADDSKLRPVIHCRAGVGRTAQLIGAMCMNDSRNSQLSVEDMVSQMRVQRNGIMVEKDEQLDVLIKLAEGQGRPLLNS 39.2321 +5alpha-androstane-3alpha-ol-17-one CCOP(=O)(OCC)Oc1ccc([N+](=O)[O-])cc1 MQTRRVVLKSAAAAGTLLGGLAGCASVAGSIGTGDRINTVRGPITISEAGFTLTHEHICGSSAGFLRAWPEFFGSRKALAEKAVRGLRRARAAGVRTIVDVSTFDIGRDVSLLAEVSRAADVHIVAATGLWFDPPLSMRLRSVEELTQFFLREIQYGIEDTGIRAGIIKVATTGKATPFQELVLKAAARASLATGVPVTTHTAASQRDGEQQAAIFESEGLSPSRVCIGHSDDTDDLSYLTALAARGYLIGLDNIPHSAIGLEDNASASALLGIRSWQTRALLIKALIDQGYMKQILVSNDWLFGFSSYVTNIMDVMDRVNPDGMAFIPLRVIPFLREKGVPQETLAGITVTNPARFLSPTLRAS 627.9127 +5alpha-pregnan-3alpha,20alpha-diol CC(O)=N[C@@H]1[C@@H](O)C[C@](Oc2ccc3c(C)cc(=O)oc3c2)(C(=O)O)O[C@H]1C(O)[C@H](O)CO MLPSTVQTLTLLLTSGGVLLSLYVSASLSYLLYSDVLLKFSSTKTTAPTMSLECTNASNAQTVNHSATKEMTFPPPEPEWTYPRLSCQGSTFQKALLISPHRFGEIKGNSAPLIIREPFVACGPKECRHFALTHYAAQPGGYYNGTRKERNKLRHLVSVKLGKIPTVENSIFHMAAWSGSACHDGREWTYIGVDGPDNDALVKIKYGEAYTDTYHSYAHNILRTQESACNCIGGDCYLMITDGSASGISKCRFLKIREGRIIKEILPTGRVEHTEECTCGFASNKTIECACRDNSYTAKRPFVKLNVETDTAEIRLMCTKTYLDTPRPDDGSIAGPCESNGDKWLGGIKGGFVHQRMASKIGRWYSRTMSKTNRMGMELYVKYDGDPWTDSDALTLSGVMVSIEEPGWYSFGFEIKDKKCDVPCIGIEMVHDGGKDTWHSAATAIYCLMGSGQLLWDTVTGVDMAL 0.0513 +20alpha-hydroxy-5beta-pregnan-3-one N[C@H](CCC(=O)O)C(=O)O MTPKIAIIGEGVIGCSTALQVAQAVPDARVTVLSDRPFEQTCSFGPAGLFRIDDIANREFGKSTFDWFAHLHRTEKGDKTGVKLLSGHIQSDSKERLEQQQKAYGDIVYNFRFLEKREILDLFPNPSEHCIHYTAFASEGNKYVPYLKFQCQARGVEFLHRKVRDLEELANEGYDVIVNCAGLSGGTLAGDDDSVYPIRGVVLDVEAHWHKHFNYKDFITFTIPKENSVVIGSVKQENRWDLEITDVDRKDILERYVALHPAMREPKILGEWSGLRPARKTIRIEKVEKKSEKSGKKYTVVHHYGHGGNGFTLGWGTAVEATKLVKSALNSSKL 81.6590 +nadp+ COc1ccc2c(c1)O[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N2O MALLAAATLNPTTHLSLRSRAGRNSENLWLRSAASSQKSKGRFCNLTIRAGTPSKPAEPIGPVFTKLKPWQIPKRDWFDKDFLFGASTSAYQIEGAWNEDGKGPSTWDHFCHTYPERISDRTNGDVAANSYHLYEEDVKALKDMGMKVYRFSIAWSRILPDGTGKVNQAGIDYYNKLINSLIDNDIVPYVTIWHWDTPQALEDKYGGFLNRKIVDDYKQFAEVCFKNFGDRVKNWFTFNEPHTYCCFSYGEGIHAPGRCSPGMDCAVPKGDSLREPYTAGHHILLAHAEAVELFKACYNKHGDSKIGMAFDVMGYEPFQDSFLDDQARERSIDYNLGWFLEPVVRGDYPFSMRSLIGDRLPKFTKEEQEKLASSCDIMGLNYYTSRFSKHIDISSDFTPKLNTDDAYASSETKGSDGNDIGPITGTYWIYMYPKGLTDLLLIMKEKYGNPPIFITENGIADVDFDPTMTDPLDDWKRLDYLQRHISAVKDAIDQGADVRGHFTWGLIDNFEWSLGYSSRFGLVYIDKKDGNKRKLKKSAKWFAKFNSVPKRLLKTTNNNATVTVTSVSV 22.6470 +nadp+ N=C(N)NCCC[C@H](N)C(=O)O MNVFFMFSLLFLAALGSCADDRNPLAECFQENDYEEFLEIARNGLKATSNPKHVVIVGAGMAGLSAAYVLAGAGHQVTVLEASERPGGRVRTYRNEEAGWYANLGPMRLPEKHRIVREYIRKFDLRLNEFSQENDNAWYFIKNIRKKVGEVKKDPGLLKYPVKPSEAGKSAGQLYEESLGKVVEELKRTNCSYILNKYDTYSTKEYLIKEGDLSPGAVDMIGDLLNEDSGYYVSFIESLKHDDIFAYEKRFDEIVDGMDKLPTAMYRDIQDKVHFNAQVIKIQQNDQKVTVVYETLSKETPSVTADYVIVCTTSRAVRLIKFNPPLLPKKAHALRSVHYRSGTKIFLTCTTKFWEDDGIHGGKSTTDLPSRFIYYPNHNFTNGVGVIIAYGIGDDANFFQALDFKDCADIVFNDLSLIHQLPKKDIQSFCYPSVIQKWSLDKYAMGGITTFTPYQFQHFSDPLTASQGRIYFAGEYTAQAHGWIDSTIKSGLRAARDVNLASENPSGIHLSNDNEL 1.4882 +nadp+ CCCC[C@H](N)C(=O)O MNVFFMFSLLFLAALGSCADDRNPLAECFQENDYEEFLEIARNGLKATSNPKHVVIVGAGMAGLSAAYVLAGAGHQVTVLEASERPGGRVRTYRNEEAGWYANLGPMRLPEKHRIVREYIRKFDLRLNEFSQENDNAWYFIKNIRKKVGEVKKDPGLLKYPVKPSEAGKSAGQLYEESLGKVVEELKRTNCSYILNKYDTYSTKEYLIKEGDLSPGAVDMIGDLLNEDSGYYVSFIESLKHDDIFAYEKRFDEIVDGMDKLPTAMYRDIQDKVHFNAQVIKIQQNDQKVTVVYETLSKETPSVTADYVIVCTTSRAVRLIKFNPPLLPKKAHALRSVHYRSGTKIFLTCTTKFWEDDGIHGGKSTTDLPSRFIYYPNHNFTNGVGVIIAYGIGDDANFFQALDFKDCADIVFNDLSLIHQLPKKDIQSFCYPSVIQKWSLDKYAMGGITTFTPYQFQHFSDPLTASQGRIYFAGEYTAQAHGWIDSTIKSGLRAARDVNLASENPSGIHLSNDNEL 1.3067 +nadh O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 MAFPAGFGWAAATAAYQVEGGWDADGKGPCVWDTFTHQGGERVFKNQTGDVACGSYTLWEEDLKCIKQLGLTHYRFSLSWSRLLPDGTTGFINQKGIDYYNKIIDDLLKNGVTPIVTLYHFDLPQTLEDQGGWLSEAIIESFDKYAQFCFSTFGDRVKQWITINEANYLSVMSYDLGMFPPGIPHFGTGGYQAAHNLIKAHARSWHSYDSLFRKKQKGMVSLSLFAVWLEPADPNSVSDQEAAKRAITFHLDLFAKPIFIDGDYPEVVKSQIASMSQKQGYPSSRLPEFTEEEKKMIKGTADFFAVQYYTTRLIKYQENKKGELGILQDAEIEFFPDPSWKNVDWIYVVPWGVCKLLKYIKDTYNNPVIYITENGFPQSDPAPLDDTQRWEYFRQTFQELFKAIQLDKVNLQVYCAWSLLDNFEWNQGYSSRFGLFHVDFEDPARPRVPYTSAKEYAKIIRNNGLEAHL 1.2105 +oxaloacetate O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 MAFPAGFGWAAATAAYQVEGGWDADGKGPCVWDTFTHQGGERVFKNQTGDVACGSYTLWEEDLKCIKQLGLTHYRFSLSWSRLLPDGTTGFINQKGIDYYNKIIDDLLKNGVTPIVTLYHFDLPQTLEDQGGWLSEAIIESFDKYAQFCFSTFGDRVKQWITINEANYLSVMSYDLGMFPPGIPHFGTGGYQAAHNLIKAHARSWHSYDSLFRKKQKGMVSLSLFAVWLEPADPNSVSDQEAAKRAITFHLDLFAKPIFIDGDYPEVVKSQIASMSQKQGYPSSRLPEFTEEEKKMIKGTADFFAVQYYTTRLIKYQENKKGELGILQDAEIEFFPDPSWKNVDWIYVVPWGVCKLLKYIKDTYNNPVIYITENGFPQSDPAPLDDTQRWEYFRQTFQELFKAIQLDKVNLQVYCAWSLLDNFEWNQGYSSRFGLFHVDFEDPARPRVPYTSAKEYAKIIRNNGLEAHL 0.5187 +nad+ NCC[C@H](N)C(=O)O MNDFLLLLLVLFLGVPRSENHVINLEECFQEPEYENWLATASHGLTKTLNPKKIVIVGAGISGLTAAKLFREAGHEVVILEASDRVGGRIKTHREDGWYVDVGPMRVPQTHRIVREYIKKFNISLNPFRQTDENAWYLIKHVRQKMSANNPENFGYQLNPNERGKSASQLFDETLDKVTDDCTLQKEKYDSFSTKEYLIKEGKLSTGAVEMIGDFLNEEAGFHNSFLISVMDHFLFLNNSFDEITGGFDQLPERFFKDMDSIVHLNSTVEKIVHINNKVTVFYEGLSTNMRLVADYVLITATARATRLIKFVPPLSIPKTRALRSLIYASATKIILVCTDKFWEKDGIHGGRSITDLPSRVIYYPNHDFTNGIGVLLASYTWYSDSEFYTTLSDEKCVDVVMDDLVEIHNVSKDYLKSVCGKHVVQKWALDQYSMGAFSTYTPYQITHYSQMLAQNEGRIYFAGEYTAHPHGWIETSMKSAIREAINIHNA 5.1611 +nad+ OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O MTKEVCSNIGLWLLLTLLIGNYVVNLEASHHVYKRLTQSTNTKSPSVNQPYRTGFHFQPPKNWMNDPNGPMIYKGIYHLFYQWNPKGAVWGNIVWAHSTSTDLINWDPHPPAIFPSAPFDINGCWSGSATILPNGKPVILYTGIDPKNQQVQNIAEPKNLSDPYLREWKKSPLNPLMAPDAVNGINASSFRDPTTAWLGQDKKWRVIIGSKIHRRGLAITYTSKDFLKWEKSPEPLHYNDGSGMWECPDFFPVTRFGSNGVETSSFGEPNEILKHVLKISLDDTKHDYYTIGTYDRVKDKFVPDNGFKMDGTAPRYDYGKYYASKTFFDSAKNRRILWGWTNESSSVEDDVEKGWSGIQTIPRKIWLDRSGKQLIQWPVREVERLRTKQVKNLRNKVLKSGSRLEVYGVTAAQADVEVLFKVRDLEKADVIEPSWTDPQLICSKMNVSVKSGLGPFGLMVLASKNLEEYTSVYFRIFKARQNSNKYVVLMCSDQSRSSLKEDNDKTTYGAFVDINPHQPLSLRALIDHSVVESFGGKGRACITSRVYPKLAIGKSSHLFAFNYGYQSVDVLNLNAWSMNSAQIS 7.9111 +nad+ N[C@@H](Cc1ccccc1)C(=O)O DDRRSPLEECFQQNDYEEFLEIAKNGLKKTXNPKHVXV 24.9370 +nadh CSCC[C@H](N)C(=O)O DDRRSPLEECFQQNDYEEFLEIARNSQLYQESLREDSSYHLSFIESLKSDALFSYEKKFWEADGIHGGKVINDLSLIHDLPKREIQALCYPSIKK 70.8729 +oxaloacetate CC(C)C[C@H](N)C(=O)O MNVFSIFSLVFLAAFGSCADDRRSALEECFREADYEEFLEIARNGLKKTSNPKHVVVVGAGMAGLSAAYVLAGAGHRVTLLEASDRVGGRVNTYRDEKEGWYVNMGPMRLPERHRIVRTYIAKFGLKLNEFFQENENAWYFIRNIRKRVWEVKKDPGVFKYPVKPSEEGKSASQLYRESLKKVIEELKRTNCSYILDKYDTYSTKEYLIKEGNLSRGAVDMIGDLLNEDSSYYLSFIESLKNDDLFSYEKRFDEISDGFDQLPKSMHQAIAEMVHLNAQVIKIQRDAEKVRVAYQTPAKTLSYVTADYVIVCATSRAVRRISFEPPLPPKKAHALRSIHYKSATKIFLTCTRKFWEADGIHGGKSTTDLPSRFIYYPNHNFTSGVGVIVAYVLADDSDFFQALDIKTSADIVINDLSLIHQLPKNEIQALCYPSLIKKWSLDKYTMGALTSFTPYQFQDYIETVAAPVGRIYFAGEYTATVHGWLDSTIKSGLTAARNVNRASQKPSRIHLINDNQL 195.8505 +oxaloacetate CC[C@H](C)[C@H](N)C(=O)O MNVFSIFSLVFLAAFGSCADDRRSALEECFREADYEEFLEIARNGLKKTSNPKHVVVVGAGMAGLSAAYVLAGAGHRVTLLEASDRVGGRVNTYRDEKEGWYVNMGPMRLPERHRIVRTYIAKFGLKLNEFFQENENAWYFIRNIRKRVWEVKKDPGVFKYPVKPSEEGKSASQLYRESLKKVIEELKRTNCSYILDKYDTYSTKEYLIKEGNLSRGAVDMIGDLLNEDSSYYLSFIESLKNDDLFSYEKRFDEISDGFDQLPKSMHQAIAEMVHLNAQVIKIQRDAEKVRVAYQTPAKTLSYVTADYVIVCATSRAVRRISFEPPLPPKKAHALRSIHYKSATKIFLTCTRKFWEADGIHGGKSTTDLPSRFIYYPNHNFTSGVGVIVAYVLADDSDFFQALDIKTSADIVINDLSLIHQLPKNEIQALCYPSLIKKWSLDKYTMGALTSFTPYQFQDYIETVAAPVGRIYFAGEYTATVHGWLDSTIKSGLTAARNVNRASQKPSRIHLINDNQL 101.9123 +deamino-nadh N[C@@H](CC(=O)O)C(=O)O MNVFSIFSLVFLAAFGSCADDRRSALEECFREADYEEFLEIARNGLKKTSNPKHVVVVGAGMAGLSAAYVLAGAGHRVTLLEASDRVGGRVNTYRDEKEGWYVNMGPMRLPERHRIVRTYIAKFGLKLNEFFQENENAWYFIRNIRKRVWEVKKDPGVFKYPVKPSEEGKSASQLYRESLKKVIEELKRTNCSYILDKYDTYSTKEYLIKEGNLSRGAVDMIGDLLNEDSSYYLSFIESLKNDDLFSYEKRFDEISDGFDQLPKSMHQAIAEMVHLNAQVIKIQRDAEKVRVAYQTPAKTLSYVTADYVIVCATSRAVRRISFEPPLPPKKAHALRSIHYKSATKIFLTCTRKFWEADGIHGGKSTTDLPSRFIYYPNHNFTSGVGVIVAYVLADDSDFFQALDIKTSADIVINDLSLIHQLPKNEIQALCYPSLIKKWSLDKYTMGALTSFTPYQFQDYIETVAAPVGRIYFAGEYTATVHGWLDSTIKSGLTAARNVNRASQKPSRIHLINDNQL 158.1968 +nadh NCCc1ccc(O)cc1 KFALFSVLTLLSFHAVFSFTPLHTQHPLDPITKEEFLAVQTIVQNKYPISNNKLAFHYIGVDDPEKDLVLKYETSPTLISIPRKIFVVAIINSQTHEILIDLTIKSIVSDNIHNGYGFPVLSAAEQFLAIDLPLKYPPFIASVNKRGLNISEIVCSSFTMGWFGEEKNSRTVRVDCFMKESTVNIYVRPITGITIVADLDLMKIVEYHDRDTEAVPTAENTEYQVSKQSPPFGPKQHSLTSHQPQGPGFQINGTSVSWANWKFHIGFDVRAGIVISLASIYDLEKHKSRRVLYKGYISELFVPYQDPTEEFYFKTFFDSGEFGFGLSTVSLIPNRDCPPHAQFIDTYIHSADGTPIFLENAICVFEQYGNIMWRHTETGIPNESIEESRTEVDLAIRTVVTVGNYDNVLDWEFKTSGWMKPSIALSGILEIKGTNIKHKDEIKEEIHGKLVSANSIGIYHDHFYIYYLDFDIDGTQNSFEKTSLKTVRIVDGGSKRKSYWTTETQTAKTESDAKITIGLAPAELVVVNPNIKTAVGNEVGYRLIPAIPAHPLLTEDDYPQIRGAFTNYNVWVTPYNRTEKWAGGLYVDHSRGDDTLAVWTKKNREIVNKDIVMWHVVGIHHVPAQEDFPIMPLLSTSFELRPTNFFERNPVLKTLPPRDFTWPGCSN 12.1280 +oxaloacetate CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MKIGIIGAMEEEVTLLRDKIENRQTISLGGCEIYTGQLNGTEVALLKSGIGKVAAALGATLLLEHCKPDVIINTGSAGGLAPTLKVGDIVVSDEARYHDADVTAFGYEYGQLPGCPAGFKADDKLIAAAEACIAELNLNAVRGLIVSGDAFINGSVGLAKIRHNFPQAIAVEMEATAIAHVCHNFNVPFVVVRAIADVADQQSHLSFDEFLAVAAKQSSLMVESLVQKLAHG 2.8316 +d-glucose N=C(O)CC[C@@H](N)C(=O)O MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL 11.2208 +scyllo-inositol CSCC[C@@H](N)C(=O)O MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL 18.6918 +scyllo-inositol C[C@@H](N)C(=O)O MRVCIIGAGVIGHSTAQSIYQHFHDRIAPLTIEVYADVFTPLTTSDGAAGLWQPYLYDKGNVQETKWNKETFQYLLSCLSSPDSVRMGIFLQSGYNLCTEPLPDPSFKDTVLGFRKLTQRELDMFPGYSFGWFNTALMVEGKTYLPWLMDWLRQRKVKFYQRKIGSFKELADIGADVIINCSGVRSGDLQPDPELQPGRGQIIKVDAPWLKHWILTHDSSSGVYNSPYIIPGSRLVTVGGVFQIGNWNLQNSSVDHKGIWEAACKLDPSLQHARIVEDWTGLRPARSKVRLERETIRSGPTSFEVIHNYGHGGFGLTIHRGCAEEAARLFGQILEQKGLLAHSKSRL 174.8974 +l-arabinose N[C@H](Cc1ccccc1)C(=O)O MRVVVIGAGVIGLSTALCIHERYHSVLQPLDIKVYADRFTPLTTTDVAAGLWQPYLSDPNNPQEADWSQQTFDYLLSHVHSPNAENLGLFLISGYNLFHEAIPDPSWKDTVLGFRKLTPRELDMFPDYGYGWFHTSLILEGKNYLQWLTERLTERGVKFFQRKVESFEEVAREGADVIVNCTGVWAGALQRDPLLQPGRGQIMKVDAPWMKHFILTHDPERGIYNSPYIIPGTQTVTLGGIFQLGNWSELNNIQDHNTIWEGCCRLEPTLKNARIIGERTGFRPVRPQIRLEREQLRTGPSNTEVIHNYGHGGYGLTIHWGCALEAAKLFGRILEEKKLSRMPPSHL 11.5948 +l-arabinose Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O MKIGIIGAMEEEVTLLRDKIENRQTISLGGCEIYTGQLNGTEVALLKSGIGKVAAALGATLLLEHCKPDVIINTGSAGGLAPTLKVGDIVVSDEARYHDADVTAFGYEYGQLPGCPAGFKADDKLIAAAEACIAELNLNAVRGLIVSGDAFINGSVGLAKIRHNFPQAIAVEMEATAIAHVCHNFNVPFVVVRAISDVADQQSHLSADEFLAVAAKQSSLMVESLVQKLAHG 2.4409 +l-arabinose N[C@H](Cc1cnc[nH]1)C(=O)O MRVVVIGAGVIGLSTALCIHERYHSVLQPLDIKVYADRFTPLTTTDVAAGLWQPYLSDPNNPQEADWSQQTFDYLLSHVHSPNAENLGLFLISGYNLFHEAIPDPSWKDTVLGFRKLTPRELDMFPDYGYGWFHTSLILEGKNYLQWLTERLTERGVKFFQRKVESFEEVAREGADVIVNCTGVWAGALQRDPLLQPGRGQIMKVDAPWMKHFILTHDPERGIYNSPYIIPGTQTVTLGGIFQLGNWSELNNIQDHNTIWEGCCRLEPTLKNARIIGERTGFRPVRPQIRLEREQLRTGPSNTEVIHNYGHGGYGLTIHWGCALEAAKLFGRILEEKKLSRMPPSHL 2.6925 +d-talose O=C([O-])C1=NCCC1 MTALSPIPVFDAADTAALLAYPALLATLGQAVADYAAGEIVSPERLVVPLQAGGVMLSMPSSARDLATHKLVNVCPGNGARGLPTILGQVTAYDASTGEMRFALDGPTVTGRRTAAVTALGIQALHGAAPRDILLIGTGKQAANHAEALAAIFPEARLHVRGTSADSAAAFCAAHRAQAPRLVPLDGDAIPDAIDVVVTLTTSRTPVYREAAREGRLVVGVGAFTADAAEIDANTVRASRLVVDDPAGARHEAGDLIVAQVDWQHVASLADVLGGTFDRSGPLLFKSVGCAAWDLAACRTARDALAARRAG 465.1980 +l-malate O=C([O-])C1=NCCC1 MIRMTLDEVRELAVRILRRHAFSEAHVQAVADTLVAGERDECASHGIWRLLGCIATLKAGKVSADAEPELHDIAPGLLRVDAHGGFSQCAFRLGLPHLLEKARSQGIAAMAVNRCVHFSALWVEVEALTEAGLVALATTPSHAWVAPAGGRKPIFGTNPIAFGWPRPDGPPFVFDFATSAVARGEIQLHERAGKPIPLGWGVDEQGEPTTDASAALRGAMLTFGGHKGSALAAMVELLAGPLIGDLTSAESLAYDEGSRSSPYGGELLIAIDPRRMLGASAEEHLARAETLFEGIVEQGARLPSQRRFEARERSARDGVTIPEALHRELLALLE 62.9154 +l-malate N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2 MERSSNEVSNPVAGNFVFPSNATFGMGDRVRKKSGAAWQGQIVGWYCTNLTPEGYAVESEAHPGSVQIYPVAALERIN 3.0780 +fumarate N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2 MMEQVCDVFDIYAICACCKVESKNEGKKNEVFNNYTFRGLGNKGVLPWKCNSLDMKYFRAVTTYVNESKYEKLKYKRCKYLNKETVDNVNDMPNSKKLQNVVVMGRTNWESIPKKFKPLSNRINVILSRTLKKEDFDEDVYIINKVEDLIVLLGKLNYYKCFIIGGSVVYQEFLEKKLIKKIYFTRINSTYECDVFFPEINENEYQIISVSDVYTSNNTTLDFIIYKKTNNKMLNEQNCIKGEEKNNDMPLKNDDKDTCHMKKLTEFYKNVDKYKINYENDDDDEEEDDFVYFNFNKEKEEKNKNSIHPNDFQIYNSLKYKYHPEYQYLNIIYDIMMNGNKQSDRTGVGVLSKFGYIMKFDLSQYFPLLTTKKLFLRGIIEELLWFIRGETNGNTLLNKNVRIWEANGTREFLDNRKLFHREVNDLGPIYGFQWRHFGAEYTNMYDNYENKGVDQLKNIINLIKNDPTSRRILLCAWNVKDLDQMALPPCHILCQFYVFDGKLSCIMYQRSCDLGLGVPFNIASYSIFTHMIAQVCNLQPAQFIHVLGNAHVYNNHIDSLKIQLNRIPYPFPTLKLNPDIKNIEDFTISDFTIQNYVHHEKISMDMAA 15.9296 +fumarate CN(Cc1cnc2nc(=N)[nH]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 MDWQKSLTLIVALTLSRGIGLKNDLPWKLKSDMMFFSRVTSGLLVTRSTGQMNVVLMGRKTWESLPAHSRPLKNRINVVISRQEVLDLGGGAYHARSLDDALALLSQIYDSTSKIQLNRVFVIGGGELYKAAMEHSRLNRIIATVIHNEVDCDVFFPIDFRSSQSCLPWRKQDHSVLEAWVGSKVPQGKINENGFIYEFEMWIRDI 19.8055 +fumarate N=c1nc(O)c2nc(CNc3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1 MTAFLWAQDRDGLIGKDGHLPWHLPDDLHYFRAQTVGKIMVVGRRTYESFPKRPLPERTNVVLTHQEDYQAQGAVVVHDVAAVFAYAKQHPDQELVIAGGAQIFTAFKDDVDTLLVTRLAGSFEGDTKMIPLNWDDFTKVSSRTVEDTNPALTHTYEVWQKKA 0.0029 +mg2+ O=C([O-])C1=C(C[n+]2ccccc2)CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGDCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGSMLKDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP 0.3041 +nad+ C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12 MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGNCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGCMLKDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP 3.4188 +nad+ C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12 MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGDCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGCMLRDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP 58.4418 +nad+ C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12 MKKNTLLKVGLCVGLLGTIQFVSTISSVQASQKVEKTVIKNETGTISISQLNKNVWVHTELGSFNGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFQKRVTDVIITHAHAERIGGIKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQTVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYNILVGGCLVKSTSAKDLGNVADAYVNEWSTSIENVLKRYRNINAVVPGHGEVGDKGLLLHTLDLLK 14.7875 +l-malate [Zn+2] MKKNTLLKVGLCVGLLGTIQFVSTISSVQASQKVEKTVIKNETGTISISQLNKNVWVHTELGSFNGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFQKRVTDVIITSAHADRIGGIKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQTVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYNILVGGCLVKSTSAKDLGNVADAYVNEWSTSIENVLKRYRNINAVVPGHGEVGDKGLLLHTLDLLK 19.4224 +erythro-2,3-butanediol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MKIISAEQVHQNLNFEELIPLLKQSFSRPFSMPQRQVYSLAPEQSENHDAFALLPSWNEEVIGNKAFTYFPDNAKKHDLPGLFSKIMLFKRQTGEPLALVDGTSVTYWRTAAISALASQLLSRKNSQHLMLFGTGNLASYLVKAHLTVRDIKQVTLWGRNAKKVSKLIADFSILYPAVTFKTSVDVNAEVASADIICCATGAKTPLFDGNSVSAGCHIDCLGNHMTDARECDTTTILRARVFVDSLTNTLNEAGELLIPMAEDAFNKDEIVGELADMCKTPSMLRQSSDEITLFKSVGTAISDLVAAHSVVEKLAD 0.2550 +nadp+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKIISAEQVHQNLNFEELIPLLKQSFSRPFSMPQRQVYSLAPEQSENHDAFALLPSWNEEVIGNKAFTYFPDNAKKHDLPGLFSKIMLFKRQTGEPLALVDGTSVTYWRTAAISALASQLLSRKNSQHLMLFGTGNLASYLVKAHLTVRDIKQVTLWGRNAKKVSKLIADFSILYPAVTFKTSVDVNAEVASADIICCATGAKTPLFDGNSVSAGCHIDCLGNHMTDARECDTTTILRARVFVDSLTNTLNEAGELLIPMAEDAFNKDEIVGELADMCKTPSMLRQSSDEITLFKSVGTAISDLVAAHSVVEKLAD 0.2195 +nadp+ N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21 MPSAQIIDGKAIAAAIRSELKDKVAALRELYGGRVPGLASIIVGQRMDSKKYVQLKHKAAAEVGMASFNVELPEDISQEVLEVNVEKLNNDPNCHGIIVQLPLPKHLNENRAIEKIHPHKDADALLPVNVGLLHYKGREPPFTPCTAKGVIVLLKRCGIEMAGKRAVVLGRSNIVGAPVAALLMKENATVTIVHSGTSTEDMIDYLRTADIVIAAMGQPGYVKGEWIKEGAAVVDVGTTPVPDPSRKDGYRLVGDVCFEEAAARAAWISPVPGGVGPMTIAMLLENTLEAFKAALGVS 7.4436 +nadp+ N=C(N)NCCC[C@H](N)C(=O)O MSSKPKPIEIIGAPFSKGQPRGGVEKGPAALRKAGLVEKLKETEYNVRDHGDLAFVDVPNDSPFQIVKNPRSVGKANEQLAAVVAETQKNGTISVVLGGDESMAIGSISGHARVHPDLCVIWVDAHTDINTPLTTSSGNLHGQPVAFLLKELKGKFPDVPGFSWVTPCISAKDIVYIGLRDVDPGEHYIIKTLGIKYFSMTEVDKLGIGKVMEETFSYLLGRKKRPIHLSFDVDGLDPVFTPATGTPVVGGLSYREGLYITEEIYKTGLLSGLDIMEVNPTLGKTPEEVTRTVNTAVALTLSCFGTKREGNHKPETDYLKPPK 0.4108 +nadp+ [Mn+2] MSSKPKPIEIIGAPFSKGQPRGGVEKGPAALRKAGLVEKLKETEYNVRDHGDLAFVDVPNDSPFQIVKNPRSVGKANEQLAAVVAETQKNGTISVVLGGDHSMAIGSISGHARVHPDLCVIWVDAHTDINTPLTTSSGNLAGQPVAFLLKELKGKFPDVPGFSWVTPCISAKDIVYIGLRDVDPGEHYIIKTLGIKYFSMTEVDKLGIGKVMEETFSYLLGRKKRPIHLSFDVDGLDPVFTPATGTPVVGGLSYREGLYITEEIYKTGLLSGLDIMEVNPTLGKTPEEVTRTVNTAVALTLSCFGTKREGNHKPETDYLKPPK 6.2419 +nadp+ O=C(O)CCCC(=O)O MAAVTLHLRAETKPLEARAALTPTTVKKLIAKGFKIYVEDSPQSTFNINEYRQAGAIIVPAGSWKTAPRDRIIIGLKEMPETDTFPLVHEHIQFAHCYKDQAGWQNVLMRFIKGHGTLYDLEFLENDQGRRVAAFGFYAGFAGAALGVRDWAFKQTHSDDEDLPAVSPYPNEKALVKDVTKDYKEALATGARKPTVLIIGALGRCGSGAIDLLHKVGIPDANILKWDIKETSRGGPFDEIPQADIFINCIYLSKPIAPFTNMEKLNNPNRRLRTVVDVSADTTNPHNPIPIYTVATVFNKPTVLVPTTAGPKLSVISIDHLPSLLPREASEFFSHDLLPSLELLPQRKTAPVWVRAKKLFDRHCARVKRSSRL 0.1641 +nadp+ N=C(N)NCCC[C@H](N)C(=O)O MSTEKTKLGVHSEAGKLRKVMVCSPGLAHQRLTPSNCDELLFDDVIWVNQAKRDHFDFVTKMRERGIDVLEMHNLLTETIQNPEALKWILDRKITADSVGLGLTSELRSWLESLEPRKLAEYLIGGVAADDLPASEGANILKMYREYLGHSSFLLPPLPNTQFTRDTTCWIYGGVTLNPMYWPARRQETLLTTAIYKFHPEFANAEFEIWYGDPDKDHGSSTLEGGDVMPIGNGVVLIGMGELSSRQAIGQVAQSLFAKGAAERVIVAGLPKSRAAMHLDTVFSFCDRDLVTVFPEVVKEIVPFSLRPDPSSPYGMNIRREEKTFLEVVAESLGLKKLRVVETGGNSFAAEREQWDDGNNVVCLEPGVVVGYDRNTYTNTLLRKAGVEVITISASELGRGRGGGHCMTCPIVRDPIDY 0.0793 +nadp+ CC1=CC(=O)c2ccccc2C1=O MSKLISDAIAAEDASKWNTSYELYPPRSEKAEEDMMKVLVPNFMHQSPVFLDLTWGAGGRTSGTTMRLCKDLQHAHPDTPINMHITCTNTPKGLIKETLEFAKTHGIRNILALRGDPPSGEEFQVDPDGFACARDLVRYIRDTYGDYFCVSVAGYPEGHPSRIAENGTISHEDHQKELEYLKEKVDAGASFIITQLFYDASLYVKFVKRCREVGITVPILAGLLPITTYAGFVRMVSLCKTSVPSDVKKRVEELKENPDGLKEYGVEQCVQMIECIRASGLDYHHLHFYTLNNSAQIFKILKRLNALVE 387.9248 +nadp+ CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MNCKNMDTSYEIINYLTKDELDIDLSCMDKKERYKIWKRLPKCELHCHLDVCFSVDFFLNVIRKYNIQPNMSDEEIIDYYLFSKPGKSLDEFVEKALRLTDIYIDYTVVEDLAKHAVFNKYKEGVVLMEFRYSPSFMSFKHNLDKDLIHEAIVKGLNEAVALLEYKIQVGLLCIGDGGLSHERMKEAAEFCIKHKKDFVGYDHAGHEVDLKPFKDIFDNIREEGISLSVHAGEDVSIPNLNSLYTAINLLHVKRIGHGIRVSESQELIDLVKEKDILLEVCPISNVLLNNVKSMDTHPIRMLYDAGVKVSVNSDDPGMFLTNITDNYEELYTHLNFTLADFMKMNLWAVQKSFVDPDIKNKIISKYF 4.4871 +nadp+ Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)C=O)[C@@H](O)[C@H]1O MGRVYYGGVERTYLYRGRILNLALEGRYEIVEHKPAVAVIALREGRMLFVRQMRPAVGLAPLEIPAGLIEPGEDPLEAARRELAEETGLSGDLTYLFSYFVSPGFTDEKTHVFLAENLKEVEAHPDEDQAIEVVWMRPEEALERHQRGEVEFSATGLVGVLYYHAFLRGR 0.6554 +nadp+ Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)C=O)[C@@H](O)[C@H]1O MGRVYYGGVERTYLYRGRILNLALEGQYEIVEHKPAVAVIALREGRMLFVRQMRPAVGLAPLEIPAGLIEPGEDPLEAARRELAEETGLSGDLTYLFSYFVSPGFTDEKTHVFLAENLKEVEAHPDEDEAIEVVWMRPEEALERHQRGEVEFSATGLVGVLYYHAFLRGR 4.8900 +nadp+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MKVVVVGCTHAGTSAVKSILANHPEAEVTVYERNDNISFLSCGIALYVGGVVKNAADLFYSNPEELASLGATVKMEHNVEEINVDDKTVTAKNLQTGATETVSYDKLVMTTGSWPIIPPIPGIDAENILLCKNYSQANVIIEKAKDAKRVVVVGGGYIGIELVEAFVESGKQVTLVDGLDRILNKYLDKPFTDVLEKELVDRGVNLALGENVQQFVADEQGKVAKVITPSQEFEADMVIMCVGFRPNTELLKDKVDMLPNGAIEVNEYMQTSNPDIFAAGDSAVVHYNPSQTKNYIPLATNAVRQGMLVGRNLTEQKLAYRGTQGTSGLYLFGWKIGSTGVTKESAKLNGLDVEATVFEDNYRPEFMPTTEKVLMELVYEKGTQRIVGGQLMSKYDITQSANTLSLAVQNKMTVEDLAISDFFFQPHFDRPWNYLNLLAQAALENM 216.2075 +l-malate N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MPKIVVVGAVAGGATCASQIRRLDKESDIIIFEKDRDMSFANCALPYVIGEVVEDRRYALAYTPEKFYDRKQITVKTYHEVIAINDERQTVSVLNRKTNEQFEESYDKLILSPGASANSLGFESDITFTLRNLEDTDAIDQFIKANQVDKVLVVGAGYVSLEVLENLNERGLHPTLIHRSDKINKLMDADMNQPILDELDKREIPYRLNEEINAINGNEITFKSGKVEHYDMIIEGVGTHPNSKFIESSNIKLDRKGFIPVNDKFETNVPNIYAIGDIATSHYRHVDLPASVPLAWGAHRAASIVAEQIAGNDTIEFKGFLGNNIVKFFDYTFASVGVKPNELKQFDYKMVEVTQGAHANYYPGNSPLHLRVYYDTSNRQILRAAAVGKEGADKRIDVLSMAMMNQLTVDELTEFEVAYAPPYSHPKDLINMIGYKAK 909.3942 +l-malate [Cr+6] MKTYDLIVIGTGPGGYPAAIRGAQLGLKVLAVEAAEVGGVCLNVGCIPTKALLHAAETVHHLKGAEGFGLKAKPELDLKKLGAWRDGVVKKLTGGVAGLLKGNKVELLRGFARFKGPREIEVNGETYGAQSFIIATGSEPMPLKGFPFGEDVWDSTRALRVEEGIPKRLLVIGGGAVGLELGQIYHRLGSEVTLIEYMPEILPAGDRETAALLRKALEKEGLKVRTGTKAVGYEKKQDGLHVLLEAAQGGSQEEIVVDKILVAVGRRPRTEGLGLEKAGVKVDERGFIQVNARMETSAPGVYAIGDVARPPLLAHKAMKEGLVAAENAAGKNALFDFQVPSVVYTGPEWAGVGLTEEEARKAGYNVKVGKFPFSASGRALTLGGAEGLIKVVGDAETDLLLGVFVVGPQAGELIAEATLALEMGATVSDLGLTIHPHPTLSEGLMEAAEALHKQAIHILNR 2.7165 +l-malate N=C(O)CCCCC(S)CCS MAMANLARRKGYSLLSSETLRYSFSLRSRAFASGSDENDVVIIGGGPGGYVAAIKAAQLGFKTTCIEKRGALGGTCLNVGCIPSKALLHSSHMYHEAKHSFANHGVKVSNVEIDLAAMMGQKDKAVSNLTRGIEGLFKKNKVTYVKGYGKFVSPSEISVDTIEGENTVVKGKHIIIATGSDVKSLPGVTIDEKKIVSSTGALALSEIPKKLVVIGAGYIGLEMGSVWGRIGSEVTVVEFASEIVPTMDAEIRKQFQRSLEKQGMKFKLKTKVVGVDTSGDGVKLTVEPSAGGEQTIIEADVVLVSAGRTPFTSGLNLDKIGVETDKLGRILVNERFSTNVSGVYAIGDVIPGPMLAHKAEEDGVACVEYLAGKVGHVDYDKVPGVVYTNPEVASVGKTEEQVKETGVEYRVGKFPFMANSRAKAIDNAEGLVKIIAEKETDKILGVHIMAPNAGELIHEAAIALQYDASSEDIARVCHAHPTMSEAIKEAAMATYDKPIHI 68.6515 +l-malate O=C(O)CCC(=O)C(=O)O MQSWSRVYCSLAKRGHFNRISHGLQGLSAVPLRTYADQPIDADVTVIGSGPGGYVAAIKAAQLGFKTVCIEKNETLGGTCLNVGCIPSKALLNNSHYYHMAHGKDFASRGIEMSEVRLNLDKMMEQKSTAVKALTGGIAHLFKQNKVVHVNGYGKITGKNQVTATKADGGTQVIDTKNILIATGSEVTPFPGITIDEDTIVSSTGALSLKKVPEKMVVIGAGVIGVELGSVWQRLGADVTAVEFLGHVGGVGIDMEISKNFQRILQKQGFKFKLNTKVTGATKKSDGKIDVSIEAASGGKAEVITCDVLLVCIGRRPFTKNLGLEELGIELDPRGRIPVNTRFQTKIPNIYAIGDVVAGPMLAHKAEDEGIICVEGMAGGAVHIDYNCVPSVIYTHPEVAWVGKSEEQLKEEGIEYKVGKFPFAANSRAKTNADTDGMVKILGQKSTDRVLGAHILGPGAGEMVNEAALALEYGASCEDIARVCHAHPTLSEAFREANLAASFGKSINF 306.8384 +l-malate O=C(O)CCC(=O)C(=O)O MLSRSRCVSRAFSRSLSAFQKGNCPLGRRSLPGVSLCQGPGYPNSRKVVINNSVFSVRFFRTTAVCKDDLVTVKTPAFAESVTEGDVRWEKAVGDTVAEDEVVCEIETDKTSVQVPSPANGVIEALLVPDGGKVEGGTPLFTLRKTGAAPAKAKPAEAPAAAAPKAEPTAAAVPPPAAPIPTQMPPVPSPSQPPSGKPVSAVKPTVAPPLAEPGAGKGLRSEHREKMNRMRQRIAQRLKEAQNTCAMLTTFNEIDMSNIQEMRARHKEAFLKKHNLKLGFMSAFVKASAFALQEQPVVNAVIDDTTKEVVYRDYIDISVAVATPRGLVVPVIRNVEAMNFADIERTITELGEKARKNELAIEDMDGGTFTISNGGVFGSLFGTPIINPPQSAILGMHGIFDRPVAIGGKVEVRPMMYVALTYDHRLIDGREAVTFLRKIKAAVEDPRVLLLDL 10.6197 +l-malate CSS(C)(=O)=O MCKDKNEKKNYEHVNANEKNGYLASEKNELTKNKVEEHTYDYDYVVIGGGPGGMASAKEAAAHGARVLLFDYVKPSSQGTKWGIGGTCVNVGCVPKKLMHYAGHMGSIFKLDSKAYGWKFDNLKHDWKKLVTTVQSHIRSLNFSYMTGLRSSKVKYINGLAKLKDKNTVSYYLKGDLSKEETVTGKYILIATGCRPHIPDDVEGAKELSITSDDIFSLKKDPGKTLVVGASYVALECSGFLNSLGYDVTVAVRSIVLRGFDQQCAVKVKLYMEEQGVMFKNGILPKKLTKMDDKILVEFSDKTSELYDTVLYAIGRKGDIDGLNLESLNMNVNKSNNKIIADHLSCTNIPSIFAVGDVAENVPELAPVAIKAGEILARRLFKDSDEIMDYSYIPTSIYTPIEYGACGYSEEKAYELYGKSNVEVFLQEFNNLEISAVHRQKHIRAQKDEYDLDVSSTCLAKLVCLKNEDNRVIGFHYVGPNAGEVTQGMALALRLKVKKKDFDNCIGIHPTDAESFMNLFVTISSGLSYAAKGGCGGGKCG 97.9366 +l-malate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MAELSEQVQNLSINDNNENGYVPPHLRGKPRSARNNSSNYNNNNGGYNGGRGGGSFFSNNRRGGYGNGGFFGGNNGGSRSNGRSGGRWIDGKHVPAPRNEKAEIAIFGVPEDPNFQSSGINFDNYDDIPVDASGKDVPEPITEFTSPPLDGLLLENIKLARFTKPAPVQKYSVPIVANGRDLMACAQTGSGKTGGFLFPVLSESFKTGPSPQPESQGSFYQRKAYPTAVIMAPTRELATQIFDEAKKFTYRSWVKACVVYGGSPIGNQLREIERGCDLLVATPGRLNDLLERGKISLANVKYLVLDEADRMLDMGFEPQIRHIVEDCDMTPVGERQTLMFSATFPADIQHLARDFLSDYIFLSVGRVGSTSENITQKVLYVENQDKKSALLDLLSASTDGLTLIFVETKRMADQLTDFLIMQNFRATAIHGDRTQSERERALAAFRSGAATLLVATAVAARGLDIPNVTHVINYDLPSDVDDYVHRIGRTGRAGNTGLATAFFNSENSNIVKGLHEILTEANQEVPSFLKDAMMSAPGSRSNSRRGGFGRNNNRDYRKAGGASAGGWGSSRSRDNSFRGGSGWGSDSKSSGWGNSGGSNNSSWW 0.6331 +l-malate N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MNSFLFSGGNMYDLIIIGGGPAGLAAGIYAVRFGLDTLVLEKSEISGQISMSDIVENYPGFPSISGLELMEKYRTHAQEVGVKTKITEVLSVRTEGAKKIVSTDSGDLEAKTLIIATGANPKHLGVPGEKEFISKGVSYCAICDGPFFKNKTVVVVGGGNSAVTDALLLSKVAQNVYLIHRRDRLKAAKVLQDRALATPNIEFILNTLVQEIAGSREGVKKVEKVILQDLNSKESRELSTNGVFIYVGIQPNTEFVNVEKNNEGFIITNRWMETSEKGIYAAGDCRDTPIWQLVAAVRDGAIAATAANEYIESLK 5.4088 +l-malate N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 MPMLLPHPHQHFLKGLLRAPFRCYHFIFHSSTHLGSGIPCAQPFNSLGLHCTKWMLLSDGLKRKLCVQTTLKDHTEGLSDKEQRFVDKLYTGLIQGQRACLAEAITLVESTHSRKKELAQVLLQKVLLYHREQEQSNKGKPLAFRVGLSGPPGAGKSTFIEYFGKMLTERGHKLSVLAVDPSSCTSGRSLLGDKTRMTELSRDMNAYIRPSPTRGTLGGVTRTTNEAILLCEGAGYDIILIETVGVGQSEFAVADMVDMFVLLLPPAGGDELQGIKRGIIEMADLVAVTKSDGDLIVPARRIQAEYVSALKLLRKRSQVWKPKVIRISARSGEGISEMWDKMKDFQDLMLASGELTAKRRKQQKVWMWNLIQESVLEHFRTHPTVREQIPLLEQKVLIGALSPGLAADFLLKAFKSRD 4.1105 +l-malate N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 MPMLLPHPHQHFLKGLLRAPFRCYHFIFHSSTHLGSGIPCAQPFNSLGLHCTKWMLLSDGLKRKLCVQTTLKDHTEGLSDKEQRFVDKLYTGLIQGQRACLAEAITLVESTHSRKKELAQVLLQKVLLYHREQEQSNKGKPLAFRVGLSGPPGAGKSTFIEYFGKMLTERGHKLSVLAVDPSSCTSGGSLLGDKTRMTELSRDMNAYIRPSPTRGTLGGVTRTTNEAILLCEGAGYDIILIENVGVGQSEFAVADMVDMFVLLLPPAGGDELQGIKRGIIEMADLVAVTKSDGDLIVPARRIQAEYVSALKLLRKRSQVWKPKVIRISARSGEGISEMWDKMKDFQDLMLASGELTAKRRKQQKVWMWNLIQESVLEHFRTHPTVREQIPLLEQKVLIGALSPGLAADFLLKAFKSRD 4.6158 +l-malate N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MIWRRAALAGTRLVWSRSGSAGWLDRAAGAAGAAAAAASGMESNTSSSLENLATAPVNQIQETISDNCVVIFSKTSCSYCTMAKKLFHDMNVNYKVVELDLLEYGNQFQDALYKMTGERTVPRIFVNGTFIGGATDTHRLHKEGKLLPLVHQCYLKKSKRKEFQ 53.6121 +l-malate CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccc(Cl)cc1 MYEAIGHRVEDGVAEITIKLPRHRNALSVKAMQEVTDALNRAEEDDSVGAVMITGAEDAFCAGFYLREIPLDKGVAGVRDHFRIGALWWHQMIHKIIRVKRPVLAAINGVAASGGLGISLASDMAICADSAKFVCAWHTIGIGNDTATSYSLARIVGMRRAMELMLTNRTLYPEEAKDWGLVSRVYPKDDFREVAWKVARELAAAPTHLQVMAKERFHAGWMQPVEECTEFEIQNVIASVTHPHFMPCLTEFLDGHRADRPQVELPAGV 0.1115 +nadp+ NCCCC[C@H](N)C(=O)O MAGQTIIVSGLNPAAILQSTIGGGASPTAAAAENGTRKVIPLSRDALQDFMLSIITQKLQDEKQPFYVLDLGEVVSLMDQWKSSLPNIRPFYAVACNPEPSFLSILSAMGSNFDCASRAEIEYVLALGISPDRIVFANPCKPESDIIFAAKVGVNLTTYDSEDEVYKIRKHHPKSELLPRIKPMFDGNARCPMGPKYGALPEEVEPLLRAAQAARLTVSGVSFHIGSGDADSNAYLGAIAAAKEVFETAAKLGMSKMTVLDVGGGFTSGHQFTTAAVAVKSALKQHFDDEPELTIIAEPGRFFAETAFTLATTVIGKRVRGELREYWINDGLYGSMNCVLYDHATVNATPLAVLSNRTNVTCGGSKTFPTTVFGPTCDALDTVLRDYQLPELQVNDWLVFPNMGAYTKAAGSNFNGFNTSTIVTHLAYTYPS 1.9808 +nadp+ CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C MQKKKKNRNEVVLCSAEGTGGCSRLAAMDLASNLGGKIDKAEVLSAVQKYEKYHVCYGGQEEERKANYTDMVNKYYDLVTSFYEFGWGESFHFAPRWKGESLRESIKRHEHFLPLQLGLKPGQKVLDVGCGIGGPLREISRFSSTSITGLNNNEYQITRGKELNRIAGVDKTCNFVKADFMKMPFPDNSFDAVYAIEATCHAPDAYGCYKEIFRVLKPGQYFAAYEWCMTDSFDPQNPEHQKIKAEIEIGDGLPDIRLTAKCLEALKQAGFEVIWEKDLAVDSPLPWYLPLDKSHFSLSSFRLTAVGRLFTKNMVKVLEYVGLAPKGSLRVQDFLEKAAEGLVEGGKREIFTPMYFFLARKPDLDRN 0.0086 +mn2+ C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MAEEQQNSDQSNGGNVIPTPEEVATFLHKTVEEGGWEKCWEEEITPWDQGRATPLIVHLVDTSSLPLGRALVPGCGGGHDVVAMASPERFVVGLDISESALAKANETYGSSPKAEYFSFVKEDVFTWRPTELFDLIFDYVFFCAIEPEMRPAWAKSMYELLKPDGELITLMYPITDHVGGPPYKVDVSTFEEVLVPIGFKAVSVEENPHAIPTRKGKEKLGRWKKIN 0.1005 +d-ribulose 5-phosphate O=C(O)c1ccccc1NCC(=O)[C@H](O)[C@H](O)COP(=O)(O)O MPRYLKGWLKDVVQLSLRRPSFRASRQRPIISLNERILEFNKRNITAIIAEYKRKSPSGLDVERDPIEYSKFMERYAVGLSILTEEKYFNGSYETLRKIASSVSIPILMKDFIVKESQIDDAYNLGADTVLLIVKILTERELESLLEYARSYGMEPLIEINDENDLDIALRIGARFIGINSRDLETLEINKENQRKLISMIPSNVVKVAESGISERNEIEELRKLGVNAFLIGSSQMRNPEKIKEFIL 0.2105 +nadph O=C(O)c1ccccc1NCC(=O)[C@H](O)[C@H](O)COP(=O)(O)O MPRYLKGWLKDVVQLSLRRPSFRASRQRPIISLNERILEFNKRNITAIIAEYKRKSPSGLDVERDPIEYSKFMERYAVGLSILTEEKYFNGSYETLRKIASSVSIPILMKDFIVKESQIDDAYNLGADTVLLIVKILTERELESLLEYARSYGMEPLIEINDENDLDIALRIGARFIGINSRDLETLEINKENQRKLISMIPSNVVKVAESGISERNEIEELRKLGVNAFLIGSSLMRNPEKIKESIL 0.2034 +isocitrate C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MALSAIGFEGYEKRLEVTFFEPSIFQDSKGLGLRALTKSQLDEILTPAACTIVSSLSNDQLDSYVLSESSFFVYPYKVIIATCGTTKLLLSIPPLLKLAGELSLSVKSVKYTRGSFLCPGGQPFPHRSFSEEVSVLDGHFTQLGLNSVAYLMGNDDETKKWHVYAASAQDSSNCNNNVYTLEMCMTGLDREKAAVFYKDEADKTGSMTDNSGIRKILPKSEICDFEFEPCGYSMNSIEGDAISTIHVTPEDGFSYASFEAVGYDFNTLDLSQLVTRVLSCFEPKQFSVAVHSSVGANSYKPEITVDLEDYGCRERTFESLGEESGTVMYQTFEKLGKYCGSPRSTLKCEWSSNNSCSSEDEKDEGI 10.8158 +isocitrate C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MALSAIGFEGYEKRLEVTFFEPSIFQDSKGLGLRALTKSQLDEILTPAACTIVSSLSNDQLDSYVLSESSFFVYPYKVIIKTAGTTKLLLSIPPLLKLAGELSLSVKSVKYTRGSFLCPGGQPFPHRSFSEEVSVLDGHFTQLGLNSVAYLMGNDDETKKWHVYAASAQDSSNCNNNVYTLEMCMTGLDREKAAVFYKDEADKTGSMTDNSGIRKILPKSEICDFEFEPCGYSMNSIEGDAISTIHVTPEDGFSYASFEAVGYDFNTLDLSQLVTRVLSCFEPKQFSVAVHSSVGANSYKPEITVDLEDYGCRERTFESLGEESGTVMYQTFEKLGKYCGSPRSTLKCEWSSNNSCSSEDEKDEGI 4.8708 +isocitrate C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MALSAIGFEGYEKRLEVTFFEPSIFQDSKGLGLRALTKSQLDEILTPAACTIVSSLSNDQLDSYVLSESSFFVYPYKVIIKTCGTTKLLLSIPPLLKLAGELSLSVKSVKYTRGSFLCPGGQPFPHRSFSEEVSVLDGHFTQLGLNSVAYLMGNDDETKKWHVYAASAQDSSNCNNNVYTLEMCMTGLDREKAAVFYKDEADKTGSMTDNSGIRKILPKSEICDFEFEPAGYSMNSIEGDAISTIHVTPEDGFSYASFEAVGYDFNTLDLSQLVTRVLSCFEPKQFSVAVHSSVGANSYKPEITVDLEDYGCRERTFESLGEESGTVMYQTFEKLGKYCGSPRSTLKCEWSSNNSCSSEDEKDEGI 8.4431 +isocitrate NCC(O)c1ccccc1 MSGADRSPNAGAAPDSAPGQAAVASAYQRFEPRAYLRNNYAPPRGDLCNPNGVGPWKLRCLAQTFATGEVSGRTLIDIGSGPTVYQLLSACSHFEDITMTDFLEVNRQELGRWLQEEPGAFNWSMYSQHACLIEGKGECWQDKERQLRARVKRVLPIDVHQPQPLGAGSPAPLPADALVSAFCLEAVSPDLASFQRALDHITTLLRPGGHLLLIGALEESWYLAGEARLTVVPVSEEEVREALVRSGYKVRDLRTYIMPAHLQTGVDDVKGVFFAWAQKVGL 0.0062 +isocitrate CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)C(=O)O MSNDDNVELTDGFHVLIDALKMNDIDTMYGVVGIPITNLARMWQDDGQRFYSFRHEQHAGYAASIAGYIEGKPGVCLTVSAPGFLNGVTSLAHATTNCFPMILLSGSSEREIVDLQQGDYEEMDQMNVARPHCKASFRINSIKDIPIGIARAVRTAVSGRPGGVYVDLPAKLFGQTISVEEANKLLFKPIDPAPAQIPAEDAIARAADLIKNAKRPVIMLGKGAAYAQCDDEIRALVEETGIPFLPMGMAKGLLPDNHPQSAAATRAFALAQCDVCVLIGARLNWLMQHGKGKTWGDELKKYVQIDIQANEMDSNQPIAAPVVGDIKSAVSLLRKALKGAPKADAEWTGALKAKVDGNKAKLAGKMTAETPSGMMNYSNSLGVVRDFMLANPDISLVNEGANALDNTRMIVDMLKPRKRLDSGTWGVMGIGMGYCVAAAAVTGKPVIAVEGDSAFGFSGMELETICRYNLPVTVIIMNNGGIYKGNEADPQPGVISCTRLTRGRYDMMMEAFGGKGYVANTPAELKAALEEAVASGKPCLINAMIDPDAGVEAGRIKSLNVVSKVGKK 12.3347 +isocitrate O=C([O-])[C@@H](O)C(=O)[C@H](O)[C@@H](O)COP(=O)([O-])[O-] MSLPMLQVALDNQTMDSAYETTRLIAEEVDIIEVGTILCVGEGVRAVRDLKALYPHKIVLADAAIADAGKILSRMCFEANADWVTVICCADINTAKGALDVAKEFNGDVQIELTGYWTWEQAQQWRDAGIGQVVYHRSRDAQAAGVAWGEADITAIKRLSDMGFKVTVTGGLALEDLPLFKGIPIHVFIAGRSIRDAASPVEAARQFKRSIAELWG 2.7116 +isocitrate O=C([O-])[C@@H](O)C(=O)[C@H](O)[C@@H](O)COP(=O)([O-])[O-] MSLPMLQVALDNQTMDSAYETTRLIAEEVDIIEVGTILCVGEGVRAVRDLKALYPHKIVLADAKIADAGKILSRMCFEANADWVTVICCADINTAKGALDVAKEFNGDVQIELTGYWTWEQAQQWRDAGIGQVVYARSRDAQAAGVAWGEADITAIKRLSDMGFKVTVTGGLALEDLPLFKGIPIHVFIAGRSIRDAASPVEAARQFKRSIAELWG 1.7706 +isocitrate O=C([O-])[C@@H](O)C(=O)[C@H](O)[C@@H](O)COP(=O)([O-])[O-] MSLPMLQVALDNQTMDSAYETTRLIAEEVDIIEVGTILCVGEGVRAVRDLKALYPHKIVLADARIADAGKILSRMCFEANADWVTVICCADINTAKGALDVAKEFNGDVQIELTGYWTWEQAQQWRDAGIGQVVYARSRDAQAAGVAWGEADITAIKRLSDMGFKVTVTGGLALEDLPLFKGIPIHVFIAGRSIRDAASPVEAARQFKRSIAELWG 2.1164 +isocitrate O=C([O-])[C@@H](O)C(=O)[C@H](O)[C@@H](O)COP(=O)([O-])[O-] MSLPMLQVALDNQTMDSAYETTRLIAEEVDIIEVGTILCVGEGVRAVRDLKALYPHKIVLADAKIADAGKILSRMCFEANADWVTVICCADINTAKGALDVAKEFNGDVQIELTGYWTWEQAQQWRDAGIGQVVYARSVDAQAAGVAWGEADITAIKRLSDMGFKVTVTGGLALEDLPLFKGIPIHVFIAGRSIRDAASPVEAARQFKRSIAELWG 1.6643 +isocitrate CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CC(=O)O MRGFGPGLTARRLLPLRLPPRPPGPRLASGQAAGALERMDELLRRAVPPTPAYELREKTPAPAEGQCADFVSFYGGLAETAQRAELLGRLARGFGVDHGQVAEQSAGVLHLRQQQREAAVLLQAEDRLRYALVPRYRGLFHHISKLDGGVRFLVQLRADLLEAQALKLVEGPDVREMNGVLKGMLSEWFSSGFLNLERVTWHSPCEVLQKISEAEAVHPVKNWMDMKRRVGPYRRCYFFSHCSTPGEPLVVLHVALTGDISSNIQAIVKEHPPSETEEKNKITAAIFYSISLTQQGLQGVELGTFLIKRVVKELQREFPHLGVFSSLSPIPGFTKWLLGLLNSQTKEHGRNELFTDSECKEISEITGGPINETLKLLLSSSEWVQSEKLVRALQTPLMRLCAWYLYGEKHRGYALNPVANFHLQNGAVLWRINWMADVSLRGITGSCGLMANYRYFLEETGPNSTSYLGSKIIKASEQVLSLVAQFQKNSKL 2.6446 +isocitrate O=C([O-])c1cccnc1 MENESSESRNRARLAIMELANMISVPMSLNAAVRLGIADAIWNGGANSPLSAAEILPRLHLPSHTTIGGDPENLQRILRMLTSYGVFSEHLVGSIERKYSLTDVGKTLVTDSGGLSYAAYVLQHHQEALMRAWPLVHTAVVEPETEPYVKANGEAAYAQYGKSEEMNGLMQKAMSGVSVPFMKAILDGYDGFKSVDILVDVGGSAGDCLRMILQQFPNVREGINFDLPEVVAKAPNIPGVTHVGGDMFQSVPSADAIFMKWVLTTWTDEECKQIMKNCYNALPVGGKLIACEPVLPKETDESHRTRALLEGDIFVMTIYRTKGKHRTEEEFIELGLSAGFPTFRPFYIDYFYTILEFQK 0.3977 +nad+ N[C@@H](CO)C(=O)O MAKRIVEPFRIKMVEKIRVPSREEREAALKEAGYNPFLLPSSAVYIDLLTDSGTNAMSDHQWAAMITGDEAFAGSRNYYDLKDKAKELFNYDYIIPAHQGRGAENILFPVLLKYKQKEGKAKNPVFISNFHFDTTAAHVELNGCKAINIVTEKAFDSETYDDWKGDFDIKKLKENIAQHGADNIVAIVSTVTCNSAGGQPVSMSNLKEVYEIAKQHGIFVVMDSARFCENAYFIKARDPKYKNATIKEVIFDMYKYADALTMSAKKDPLLNIGGLVAIRDNEEIFTLARQRCVPMEGFVTYGGLAGRDMAAMVQGLEEGTEEEYLHYRIGQVKYLGDRLREAGIPIQYPTGGHAVFVDCKKLVPQIPGDQFPAQAVINALYLESGVRAVEIGSFLLGRDPATGEQKHADMEFMRLTIARRVYTNDHMDYIADALIGLKEKFATLKGLEFEYEPPVLRHFTARLKPIE 0.0107 +mn2+ O=C(O)CCC(=O)C1=CC=C[C@@H](O)[C@@H]1C(=O)O MRTVKVFEEAWPLHTPFVIARGSRSEARVVVVELEEEGIKGTGECTPYPRYGESDASVMAQIMSVVPQLEKGLTREELQKILPAGAARNALDCALWDLAARRQQQSLADLIGITLPETVITAQTVVIGTPDQMANSASTLWQAGAKLLKVKLDNHLISERMVAIRTAVPDATLIVDANESWRAEGLAARCQLLADLGVAMLEQPLPAQDDAALENFIHPLPICADESCHTRSNLKALKGRYEMVNIKLDKTGGLTEALALATEARAQGFSLMLGCMLCTSRAISAALPLVPQVSFAGLDGPTWLAVDVEPALQFTTGELHL 0.0112 +mn2+ O=P(O)(O)OC[C@@H](O)[C@@H](O)c1c[nH]c2ccccc12 MERYESLFAQLKERKEGAFVPFVTLGDLGIEQSLKIIDTLIEAGADALELGIPFSDPLADGPTIQNATLRAFAAGVTPAQCFEMLALIRQKHPTIPIGLLMYANLVFNKGIDEFYAQCEKVGVDSVLVADVPVEESAPFRQAALRHNVAPIFICPPNADDDLLRQIASYGRGYTYLLSRAGVTGAENRAALPLNHLVAKLKEYNAAPPLQGFGISAPDQVKAAIDAGAAGAISGSAIVKIIEQHINEPEKMLAALKVFVQPMKAATRS 0.3039 +mn2+ O=P([O-])([O-])[O-] MNSVFQGRSLLAEKDFSRAELEYLVDFSIHLKELKKKGIPHHYLEGKNIALLFEKTSTRTRSAFTTAAIDLGAHPEYLGANDIQLGKKESVEDTAIVLGSMFDGIEFRGFSQEVVEDLAKYSGVPVWNGLTDQWHPTQMIADFMTVKENFGRLEGITLVYVGDGRNNMANSLLVTGAILGVNVRICAPKELFPSDEVVNYAKEFAKESGAELMITDDVAKGVKGANVLYTDVWVSMGEEDKFEERVNLLKPYQINMAMLEKTENMDGDLIVLHCLPAFHDTKTQYGEMVAEKFGITEMEITDEVFRSKYGRQFEEAENRMHSIKAIMAATLGNLFIPRV 189.4451 +mn2+ O=P(O)(O)OC[C@@H](O)[C@@H](O)c1c[nH]c2ccccc12 MERYESLFAQLKERKEGAFVPFVTLGDPGIEQSLKIIDTLIEAGADALELGIPFSDPLADGPTIQNVTLRAFAAGVTPAQCFEMLALIRQKHPTIPIGLLMYANLVFNKGIDEFYAQCEKVGVDSVLVADVPVEESAPFRQAALRHNVAPIFICPPNADDDLLRQIASYGRGYTYLLSRAGVTGAENRAALPLNHLVAKLKEYNAAPPLQGFGISAPDQVKAAIDAGAAGAISGSAIVKIIEQHINEPEKMLAALKVFVQPMKAATRS 0.3074 +mn2+ N=C(O)NCCC[C@H](N)C(=O)O MKRDYVTTETYTKEEMHYLVDLSLKIKEAIKNGYYPQLLKNKSLGMIFQQSSTRTRVSFETAMEQLGGHGEYLAPGQIQLGGHETIEDTSRVLSRLVDILMARVERHHSIVDLANCATIPVINGMSDYNHPTQELGDLCTMVEHLPEGKKLEDCKVVFVGDATQVCFSLGLITTKMGMNFVHFGPEGFQLNEEHQAKLAKNCEVSGGSFLVTDDASSVEGADFLYTDVWYGLYEAELSEEERMKVFYPKYQVNQEMMDRAGANCKFMHCLPATRGEEVTDEVIDGKNSICFDEAENRLTSIRGLLVYLMNDYEAKNPYDLIKQAEAKKELEVFLDTQSI 1.4882 +mn2+ O=P(O)(O)OC[C@@H](O)[C@@H](O)c1c[nH]c2ccccc12 MERYESLFAQLKERKEGAFVPFVTLGDPGIEQSLKIIDTLIEAGADALELGIPFSDPLADGPTIQNATLRAFAAGVTPAQRFEMLALIRQKHPTIPIGLLMYANLVFNKGIDEFYAQCEKVGVDSVLVADVPVEESAPFRQAALRHNVAPIFICPPNADDDLLRQIASYGRGYTYLLSRAGVTGAENRAALPLNHLVAKLKEYNAAPPLQGFGISAPDQVKAAIDAGAAGAISGSAIVKIIEQHINEPEKMLAALKVFVQPMKAATRS 0.2846 +isocitrate O=C[C@H](O)[C@H](O)COP(=O)(O)O MSNAEHLANIMVERFISAVKNGVDLVPVVADSTSTAKIAPFIKEFPDRLVNVGIAEQSLVGCAAGLALGGKVAVTCNAAPFLISRANEQVKVDVCYNNTNVKLFGLNSGASYGPLASTHHSIDDIGVMRGFGNIQIFAPSSPNECRQIIDYAINYVGPVYIRLDGKELPEIHNDDYEFVPGQIDVLRKGGKIALVAMGSTVYEIVDAAVKLAEKGIEVTVVNVPSIRPCDTEALFNAIKDCKYVISVEEHNINGGVGSLVAEVIAEHGAPITLKRRGIADGGYALAGDRKSMRKHHGIDADSIVDLALSLN 5.8681 +isocitrate CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccccc1 MAPLVKNHGEPQHAKILAIGTANPPNVYYQKDYPDFLFRVTKNEHRTDLREKFDRICEKSRTRKRYLHLTEEILKANPSIYTYGAPSLDVRQDMLNSEVPKLGQQAALKAIKEWGQPISKITHLIFCTASCVDMPGADFQLVKLLGLNPSVTRTMIYEAGCYAGATVLRLAKDFAENNEGARVLVVCAEITTVFFHGLTDTHLDILVGQALFADGASAVIVGANPEPKIERPLFEIVACRQTIIPNSEHGVVANIREMGFTYYLSGEVPKFVGGNVVDFLTKTFEKVDGKNKDWNSLFFSVHPGGPAIVDQVEEQLGLKEGKLRATRHVLSEYGNMGAPSVHFILDDMRKKSIEEGKSTTGEGLEWGVVIGIGPGLTVETAVLRSESIPC 0.0831 +isocitrate N[C@@H](CO)C(=O)O MERYESLFAQLKERKEGAFVPFVTLGDPGIEQSLKIIDTLIEAGADALELGIPFSDPLADGPTIQNATLRAFAAGVTPAQCFEMLALIRQKHPTIPIGLLIYANLVFNKGIDEFYAQCEKVGVDSVLVADVPVEESAPFRQAALRHNVAPIFICPPNADDDLLRQIASYGRGYTYLLSRAGVTGAENRAALPLNHLVAKLKEYNAAPPLQGFGISAPDQVKAAIDAGAAGAISGSAIVKIIEQHINEPEKMLAALKVFVQPMKAATRS 1.3913 +isocitrate CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CC(=O)O MNHLRAEGPASVLAIGTANPENILLQDEFPDYYFRVTKSEHMTQLKEKFRKICDKSMIRKRNCFLNEEHLKQNPRLVEHEMQTLDARQDMLVVEVPKLGKDACAKAIKEWGQPKSKITHLIFTSASTTDMPGADYHCAKLLGLSPSVKRVMMYQLGCYGGGTVLRIAKDIAENNKGARVLAVCCDIMACLFRGPSESDLELLVGQAIFGDGAAAVIVGAEPDESVGERPIFELVSTGQTILPNSEGTIGGHIREAGLIFDLHKDVPMLISNNIEKCLIEAFTPIGISDWNSIFWITHPGGKAILDKVEEKLHLKSDKFVDSRHVLSEHGNMSSSTVLFVMDELRKRSLEEGKSTTGDGFEWGVLFGFGPGLTVERVVVRSVPIKY 0.0159 +2-oxoglutarate CC([O-])=N[C@@H]1[C@@H](O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)[C@@H](OS(=O)(=O)O)[C@@H](CO)O[C@H]1O MLILSFLCPAFLNAQIVTDERMFSFEEPQLPACITGVQSQLGISGAHYKDGKHSLEWTFEPNGRLELRKDLKFEKKDPTGKDLYLSAFIVWIYNEQPQDAAIEFEFLKDGRKCASFPFGINFKGWRAAWVCYERDMQGTPEEGMNELRIVAPDAKGRLFIDHLITATKVDARAQTADLQVPFVNAGTTNHWLVLYKHSLLKPDIELTPVSDKQRQEMKLLEKRFRDMIYTKGKVTEKEAETIRKKYDLYQITYKDGQVSGVPVFMVRASEAYERMIPDWDKDMLTKMGIEMRAYFDLMKRIAVAYNNSEAGSPIRKEMRRKFLAMYDHITDQGVAYGSCWGNIHHYGYSVRGLYPAYFLMKDVLREEGKLLEAERTLRWYAITNEVYPKPEGNGIDMDSFNTQTTGRIASILMMEDTPEKLQYLKSFSRWIDYGCRPAPGLAGSFKVDGGAFHHRNNYPAYAVGGLDGATNMIYLFSRTSLAVSELAHRTVKDVLLAMRFYCNKLNFPLSMSGRHPDGKGKLVPMHYAIMAIAGTPDGKGDFDKEMASAYLRLVSSDSSSAEQAPEYMPKVSNAQERKIAKRLVENGFRAEPDPQGNLSLGYGCVSVQRRENWSAVARGHSRYLWAAEHYLGHNLYGRYLAHGSLQILTAPPGQTVTPTTSGWQQEGFDWNRIPGVTSIHLPLDLLKANVLNVDTFSGMEEMLYSDEAFAGGLSQGKMNGNFGMKLHEHDKYNGTHRARKSFHFIDGMIVCLGSDIENTNMDYPTETTIFQLAVTDKAAHDYWKNNAGEGKVWMDHLGTGYYVPVAARFEKNFPQYSRMQDTGKETKGDWVSLIIDHGKAPKAGSYEYAILPGTDRKTMTAFAKKPAYSVLQQDRNAHILESPSDRITSYVLFETPQSLLPGGLLQRTDTSCLVMVRKESADKVLLTVAQPDLALYRGPSDEAFDKDGKRMERSIYSRPWIDNESGEIPVTVTLKGRWKVVETPYCKVVSEDKKQTVLRFLCKDGASYEVELEK 26.1912 +mg2+ CC(C(=O)O)C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MNNLAFLFPGQGSQFVGMGKSFWNDFVLAKRLFEEASDAISMDVKKLCFDGDMTELTRTMNAQPAILTVSVIAYQVYMQEIGIKPHFLAGHSLGEYSALVCAGVLSFQEAVKLIRQRGILMQNADPEQLGTMAAITQVYIQPLQDLCTEISTEDFPVGVACMNSDQQHVISGHRQAVEFVIKKAERMGANHTYLNVSAPFHSSMMRSASEQFQTALNQYSFRDAEWPIISNVTAIPYNNGHSVREHLQTHMTMPVRWAESMHYLLLHGVTEVIEMGPKNVLVGLLKKITNHIAAYPLGQTSDLHLLSDSAERNENIVNLRKKQLNKMMIQSIIARNYNKDAKTYSNLTTPLFPQIQLLKERVERKEVELSAEELEHSIHLCQLICEAKQLPTWEQLRILK 1.4482 +nadph CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O MKKPNGTNGASSSLEPPPSTFQPLCHPLVEEVSKEVDGYFLQHWNFPNEKARKKFVAAGFSRVTCLYFPKALDDRIHFACRLLTVLFLIDDLLEYMSFEEGSAYNEKLIPISRGDVLPDRSIPVEYIIYDLWESMRAHDREMADEILEPVFLFMRAQTDRTRARPMGLGGYLEYRERDVGKELLAALMRFSMGLKLSPSELQRVREIDANCSKHLSVVDDIYSYEKELYTSKTAHSEGGILCTSVQILAQEADVTAEAAKRVLFVMCREWELRHQLLVARLSAEGLETPGLAAYVEGLEYQMSGNELWSQTTLRYSVVVD 0.0002 +nadph Cc1ncc(COP(=O)(O)O)c(C=O)c1O MDGPVAEHAKQEPFHVVTPLLESWALSQVAGMPVFLKCENVQPSGSFKIRGIGHFCQEMAKKGCRHLVCSSAGNAGIAAAYAARKLGIPATIVLPESTSLQVVQRLQGEGAEVQLTGKVWDEANLRAQELAKRDGWENVPPFDHPLIWKGHASLVQELKAVLRTPPGALVLAVGGGGLLAGVVAGLLEVGWQHVPIIAMETHGAHCFNAAITAGKLVTLPDITSVAKSLGAKTVAARALECMQVCKIHSEVVEDTEAVSAVQQLLDDERMLVEPACGAALAAIYSGLLRRLQAEGCLPPSLTSVVVIVCGGNNINSRELQALKTHLGQV 15.5894 +nadph N[C@H](CCO)C(=O)O MPIRVPDELPAVNFLREENVFVMTTSRASGQEIRPLKVLILNLMPKKIETENQFLRLLSNSPLQVDIQLLRIDSRESRNTPAEHLNNFYCNFEDIQDQNFDGLIVTGAPLGLVEFNDVAYWPQIKQVLEWSKDHVTSTLFVCWAVQAALNILYGIPKQTRTEKLSGVYEHHILHPHALLTRGFDDSFLAPHSRYADFPAALIRDYTDLEILAETEEGDAYLFASKDKRIAFVTGHPEYDAQTLAQEFFRDVEAGLDPDVPYNYFPHNDPQNTPRASWRSHGNLLFTNWLNYYVYQITPYDLRHMNPTLD 1.0648 +isocitrate Cc1ncc(COP(=O)(O)O)c(C=O)c1O MMSGEPLHVKTPIRDSMALSKMAGTSVYLKMDSAQPSGSFKIRGIGHFCKRWAKQGCAHFVCSSAGNAGMAAAYAARQLGVPATIVVPSTTPALTIERLKNEGATVKVVGELLDEAFELAKALAKNNPGWVYIPPFDDPLIWEGHASIVKELKETLWEKPGAIALSVGGGGLLCGVVQGLQEVGWGDVPVIAMETFGAHSFHAATTAGKLVSLPKITSVAKSLGVKTVGAQALKLFQEHPIFSEVISDQEAVAAIEKFVDDEKILVEPACGAALAAVYSHVIQKLQLEGNLRTPLPSLVVIVCGGSNISLAQLRALKEQLGMTNRLPK 69.3416 +nad+ CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MGLRTAKKRGLGGGGKWKREEGGGTRGRREVRPACFLQSGGRGDPGDVGGPAGNPGCSPHPRAATRPPPLPAHTPAHTPEWCGAASAEAAEPRRAGPHLCIPAPGLTKTPILEKVPRKMAAKTPSSEESGLPKLPVPPLQQTLATYLQCMRHLVSEEQFRKSQAIVQQFGAPGGLGETLQQKLLERQEKTANWVSEYWLNDMYLNNRLALPVNSSPAVIFARQHFPGTDDQLRFAASLISGVLSYKALLDSHSIPTDCAKGQLSGQPLCMKQYYGLFSSYRLPGHTQDTLVAQNSSIMPEPEHVIVACCNQFFVLDVVINFRRLSEGDLFTQLRKIVKMASNEDERLPPIGLLTSDGRSEWAEARTVLVKDSTNRDSLDMIERCICLVCLDAPGGVELSDTHRALQLLHGGGYSKNGANRWYDKSLQFVVGRDGTCGVVCEHSPFDGIVLVQCTEHLLKHVTQSSRKLIRADSVSELPAPRRLRWKCSPEIQGHLASSAEKLQRIVKNLDFIVYKFDNYGKTFIKKQKCSPDAFIQVALQLAFYRLHRRLVPTYESASIRRFQEGRVDNIRSATPEALAFVRAVTDHKAAVPASEKLLLLKDAIRAQTAYTVMAITGMAIDNHLLALRELARAMCKELPEMFMDETYLMSNRFVLSTSQVPTTTEMFCCYGPVVPNGYGACYNPQPETILFCISSFHSCKETSSSKFAKAVEESLIDMRDLCSLLPPTESKPLATKEKATRPSQGHQP 58.2967 +nadp+ N[C@@H](Cc1ccc(O)cc1)C(=O)O MLAMSPPKPAVELDRHIDLDQAHAVASGGARIVLAPPARDRCRASEARLGAVIREARHVYGLTTGFGPLANRLISGENVRTLQANLVHNLASGVGPVLDWTTARAMVLARLVSIAQGASGASEGTIARLIDLLNSELAPAVPSRGTVGASGDLTPLAHMVLCLQGRGDFLDRDGTRLDGAEGLRRGRLQPLDLSHRDALALVNGTSAMTGIALVNAHACRHLGNWAVALTALLAECLRGRTEAWAAALSDLRPHPGQKDAAARLRARVDGSARVVRHVIAERRLDAGDIGTEPEAGQDAYSLRCAPQVLGAGFDTLAWHDRVLTIELNAVTDNPVFPPDGSVPALHGGNFMGQHVALTSDALATAVTVLAGLAERQIARLTDERLNRGLPPFLHRGPAGLNSGFMGAQVTATALLAEMRATGPASIHSISTNAANQDVVSLGTIAARLCREKIDRWAEILAILALCLAQAAELRCGSGLDGVSPAGKKLVQALREQFPPLETDRPLGQEIAALATHLLQQSPV 0.1938 +nadp+ CC(=O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MAVLAALLRSGARSRSPLLRRLVQEIRYVERSYVSKPTLKEVVIVSATRTPIGSFLGSLSLLPATKLGSIAIQGAIEKAGIPKEEVKEAYMGNVLQGGEGQAPTRQAVLGAGLPISTPCTTINKVCASGMKAIMMASQSLMCGHQDVMVAGGMESMSNVPYVMNRGSTPYGGVKLEDLIVKDGLTDVYNKIHMGSCAENTAKKLNIARNEQDAYAINSYTRSKAAWEAGKFGNEVIPVTVTVKGQPDVVVKEDEEYKRVDFSKVPKLKTVFQKENGTVTAANASTLNDGAAALVLMTADAAKRLNVTPLARIVAFADAAVEPIDFPIAPVYAASMVLKDVGLKKEDIAMWEVNEAFSLVVLANIKMLEIDPQKVNINGGAVSLGHPIGMSGARIVGHLTHALKQGEYGLASICNGGGGASAMLIQKL 51.5841 +nadp+ CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(O)=N[C@@H](CCCCN)C(O)=N[C@H](C)C(O)=N[C@H](C)C(=O)O)C(=O)O MPVLNLNDPQAVERYEEFMRQSPYGQVTQDLGWAKVKNNWEPVDVYLEDDQGAIIAAMSMLLGDTPTDKKFAYASKGPVMDVTDVDLLDRLVDEAVKALDGRAYVLRFDPEVAYSDEFNTTLQDHGYVTRNRNVADAGMHATIQPRLNMVLDLTKFPDAKTTLDLYPSKTKSKIKRPFRDGVEVHSGNSATELDEFFKTYTTMAERHGITHRPIEYFQRMQAAFDADTMRIFVAEREGKLLSTGIALKYGRKIWYMYAGSMDGNTYYAPYAVQSEMIQWALDTNTDLYDLGGIESESTDDSLYVFKHVFVKDAPREYIGEIDKVLDPEVYAELVKD 6.5262 +nadp+ CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MSAILSTTSKSFLSRGSTRQCQNMQKALFALLNARHYSSASEQTLKERFAEIIPAKAEEIKKFKKEHGKTVIGEVLLEQAYGGMRGIKGLVWEGSVLDPEEGIRFRGRTIPEIQRELPKAEGSTEPLPEALFWLLLTGEIPTDAQVKALSADLAARSEIPEHVIQLLDSLPKDLHPMAQFSIAVTALESESKFAKAYAQGVSKKEYWSYTFEDSLDLLGKLPVIASKIYRNVFKDGKITSTDPNADYGKNLAQLLGYENKDFIDLMRLYLTIHSDHEGGNVSAHTTHLVGSALSSPYLSLAAGLNGLAGPLHGRANQEVLEWLFKLREEVKGDYSKETIEKYLWDTLNAGRVVPGYGHAVLRKTDPRYTAQREFALKHFPDYELFKLVSTIYEVAPGVLTKHGKTKNPWPNVDSHSGVLLQYYGLTEASFYTVLFGVARAIGVLPQLIIDRAVGAPIERPKSFSTEKYKELVKKIESKN 3.3908 +nadp+ O=C(O)C[C@H](Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)C(=O)O MIERYSRPEMSAIWTDENRFQAWLEVEILACEAWAELGVIPKEDVKVMRENASFDINRILEEEKDTRHDVVAFTRAVSESLGEERKWVHYGLTSTDVVDTALSYLLKQANDILLKDLERFVDIIKEKAKEHKYTVMMGRTHGVHAEPTTFGLKLALWHEEMKRNLERFKQAKAGIEVGKISGAVGTYANIDPFVEQYVCEKLGLKAAPISTQTLQRDRHADYMATLALIATSIEKFAVEIRGLQKSETREVEEFFAKGQKGSSAMPHKRNPIGSENMTGMARVIRGYMMTAYENVPLWHERDISHSSAERIILPDATIALNYMLNRFSNIVKNLTVFPENMKRNMDRTLGLIYSQRVLLALIDTGLTREEAYDTVQPKAMEAWEKQVPFRELVEAEEKITSRLSPEKIADCFDYNYHLKNVDLIFERLGLA 0.1239 +isocitrate O=C(O)C[C@H](Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)C(=O)O MIERYSRPEMSAIWTDENRFQAWLEVEILACEAWAELGVIPKEDVKVMRENASFDINRILEDEKRTRHDVVAFTRAVSESLGEERKWVHYGLTSTDVVDTALSYLLKQANDILLKDLERFVDIIKEKAKEHKYTVMMGRTHGVHAEPTTFGLKLALWHEEMKRNLERFKQAKAGIEVGKISGAVGTYANIDPFVEQYVCEKLGLKAAPISTQTLQRDRHADYMATLALIATSIEKFAVEIRGLQKSETREVEEFFAKGQKGSSAMPHKRNPIGSENMTGMARVIRGYMMTAYENVPLWHERDISHSSAERIILPDATIALNYMLNRFSNIVKNLTVFPENMKRNMDRTLGLIYSQRVLLALIDTGLTREEAYDTVQPKAMEAWEKQVPFRELVEAEEKITSRLSPEKIADCFDYNYHLKNVDLIFERLGLA 0.1768 +isocitrate O=C(O)CC(=O)C(=O)O MADTKAKLTLNGDTAVELDVLKGTLGQDVIDIRTLGSKGVFTFDPGFTSTASCESKITFIDGDEGILLHRGFPIDQLATDSNYLEVCYILLNGEKPTQEQYDEFKTTVTRHTMIHEQITRLFHAFRRDSHPMAVMCGITGALAAFYHDSLDVNNPRHREIAAFRLLSKMPTMAAMCYKYSIGQPFVYPRNDLSYAGNFLNMMFSTPCEPYEVNPILERAMDRILILHADHEQNASTSTVRTAGSSGANPFACIAAGIASLWGPAHGGANEAALKMLEEISSVKHIPEFVRRAKDKNDSFRLMGFGHRVYKNYDPRATVMRETCHEVLKELGTKDDLLEVAMELENIALNDPYFIEKKLYPNVDFYSGIILKAMGIPSSMFTVIFAMARTVGWIAHWSEMHSDGMKIARPRQLYTGYEKRDFKSDIKR 101.8665 +isocitrate CCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MTEPTIHKGLAGVTADVTAISKVNSDTNSLLYRGYPVQELAAKCSFEQVAYLLWNSELPNDSELKAFVNFERSHRKLDENVKGAIDLLSTACHPMDVARTAVSVLGANHARAQDSSPEANLEKAMSLLATFPSVVAYDQRRRRGEELIEPREDLDYSANFLWMTFGEEAAPEVVEAFNVSMILYAEHSFNASTFTARVITSTLADLHSAVTGAIGALKGPLHGGANEAVMHTFEEIGIRKDESLDEAATRSKAWMVDALAQKKKVMGFGHRVYKNGDSRVPTMKSALDAMIKHYDRPEMLGLYNGLEAAMEEAKQIKPNLDYPAGPTYNLMGFDTEMFTPLFIAARITGWTAHIMEQVADNALIRPLSEYNGPEQRQVP 5.7133 +adenosine 2',5'-bisphosphate N[C@@H](CC(=O)O)C(=O)O MKTIGILGGMGPLATAELFRRIVIKTPAKRDQEHPKVIIFNNPQIPDKTAYILGKGEDPRPQLIWTAKRLEECGADFIIMPCNTAHAFVEDIRKAIKIPIISMIEETAKKVKELGFKKAGLLATTGTIVSGVYEKEFSKYGVEIMTPTEDEQKDVMRGIYEGVKAGNLKLGRELLLKTAKILEERGAECIIAGCTEVSVVLKQDDLKVPLIDPMDVIAEVAVKVALEK 0.0430 +l-malate N[C@@H](CC(=O)O)C(=O)O MKTIGILGGMGPLATAELFRRIVIKTPAKRDQEHPKVIIFNNPQIPDRTAYILGKGEDPRPQLIWTAKRLEECGADFIIMPCNTAHAFVEDIRKAIKIPIISMIEETAKKVKELGFKKAGLLATTGTIVSGVYEKEFSKYGVEIMTPTEDEQKDVMRGIYEGVLAGNLKLGRELLLKTAKILEERGAECIIAGCTEVSVVLKQDDLKVPLIDPMDVIAEVAVKVALEK 0.0218 +mg2+ O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MAERVLTRVHSLRERVDATLAAHRNEILLFLSRIESHGKGILKPHELLAEFDAIRQDDKNKLNEHAFEELLKSTQEAIVLPPWVALAIRLRPGVWEYIRVNVNALVVEELSVPEYLQFKEELVDGASNGNFVLELDFEPFTASFPKPTLTKSIGNGVEFLNRHLSAKMFHDKESMTPLLEFLRAHHYKGKTMMLNDRIQNSNTLQNVLRKAEEYLIMLPPETPYFEFEHKFQEIGLEKGWGDTAERVLEMVCMLLDLLEAPDSCTLEKFLGRIPMVFNVVILSPHGYFAQENVLGYPDTGGQVVYILDQVPALEREMLKRIKEQGLDIIPRILIVTRLLPDAVGTTCGQRIEKVYGAEHSHILRVPFRTEKGIVRKWISRFEVWPYMETFIEDVAKEISAELQAKPDLIIGNYSEGNLAASLLAHKLGVTQCTIAHALEKTKYPDSDIYWKKFDEKYHFSSQFTADLIAMNHTDFIITSTFQEIAGSKDTVGQYESHMAFTMPGLYRVVHGINVFDPKFNIVSPGADINLYFSYSETEKRLTAFHPEIDELLYSDVENDEHLCVLKDRTKPILFTMARLDRVKNLTGLVEWYAKNPRLRGLVNLVVVGGDRRKESKDLEEQAEMKKMYELIETHNLNGQFRWISSQMNRVRNGELYRYIADTKGAFVQPAFYEAFGLTVVEAMTCGLPTFATNHGGPAEIIVHGKSGFHIDPYHGEQAADLLADFFEKCKKDPSHWETISMGGLKRIEEKYTWQIYSESLLTLAAVYGFWKHVSKLDRLEIRRYLEMFYALKYRKMAEAVPLAAE 9.3279 +d-apionate N[C@H](CC(=O)O)C(=O)O MKTIGILGGMGPLATAELFRRIVIKTPAKRDQEHPKVIIFNNPQIPDRTAYILGKGEDPRPQLIWTAKRLEECGADFIIMPCNTAHAFVEDIRKAIKIPIISMIEETAKKVKELGFKKAGLLATTGTIVSGVYEKEFSKYGVEIMTPTEDEQKDVMRGIYEGVLAGNLKLGRELLLKTAKILEERGAECIIAGCTEVSVVLKQDDLKVPLIDPMDVIAEVAVKVALEK 0.0218 +nadp+ C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O MKKTFKLILVLMLSLTLVFGLTAPIQAASDTAVSNVVNYSTDVIYQIVTDRFVDGNTSNNPTGDLYDPTHTSLKKYFGGDWQGIINKINDGYLTGMGVTAIWISQPVENIYAVLPDSTFGGSTSYHGYWARDFKRTNPYFGSFTDFQNLINTAHAHNIKVIIDFAPNHTSPASETDPTYAENGRLYDNGTLLGGYTNDTNGYFHHYGGTDFSSYEDGIYRNLFDLADLNQQNSTIDSYLKSAIKVWLDMGIDGIRLDAVKHMPFGWQKNFMDSILSYRPVFTFGEWFLGTNEIDVNNTYFANESGMSLLDFRFSQKVRQVFRDNTDTMYGLDSMIQSTASDYNFINDMVTFIDNHDMDRFYNGGSTRPVEQALAFTLTSRGVPAIYYGTEQYMTGNGDPYNRAMMTSFNTSTTAYNVIKKLAPLRKSNPAIAYGTTQQRWINNDVYIYERKFGNNVALVAINRNLSTSYNITGLYTALPAGTYTDVLGGLLNGNSISVASDGSVTPFTLSAGEVAVWQYVSSSNSPLIGHVGPTMTKAGQTITIDGRGFGTTSGQVLFGSTAGTIVSWDDTEVKVKVPSVTPGKYNISLKTSSGATSNTYNNINILTGNQICVRFVVNNASTVYGENVYLTGNVAELGNWDTSKAIGPMFNQVVYQYPTWYYDVSVPAGTTIQFKFIKKNGNTITWEGGSNHTYTVPSSSTGTVIVNWQQ 281.7704 +2-deoxy-6-phospho-d-gluconate O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSNYHVAVLAFPFATHAGLLLGLVQRLANALPNVTFTFFNTSKSNSSLFTTPHDNNIKPFNISDGVPEGYVVGKGGIEALIGLFFKSAKENIQNAMAAAVEESGKKITCVMADAFMWFSGEIAEELSVGWIPLWTSAAGSLSVHVYTDLIRENVEAQGIAGREDEILTFIPGFAELRLGSLPSGVVSGDLESPFSVMLHKMGKTIGKATALPVNSFEELDPPIVEDLKSKFNNFLNVGPFNLTTPPPSANITDEYGCIAWLDKQEPGSVAYIGFGTVATPPPNELKAMAEALEESKTPFLWSLKDLFKSFFPEGFLERTSEYGKIVSWAPQVQVLSHGSVGVFINHCGWNSVLESIAAGVPVICRPFFGDHQLNAWMVEKVWKIGVKIEGGVFTKDGTMLALDLVLSKDKRNTELKQQIGMYKELALNAVGPSGSSAENFKKLVDIITSCN 87.5781 +d-galactose O=C(CO)COP(=O)(O)O MAPRKFFVGGNWKMNGDKKSLGELIHTLNGAKLSADTEVVCGAPSIYLDFARQKLDAKIGVAAQNCYKVPKGAFTGEISPAMIKDIGAAWVILGHSDRRHVFGESDELIGQKVAHALAEGLGVIACIGEKLDEREAGITEKVVFEQTKAIADNVKDWSKVVLAYDPVWAIGTGKTATPQQAQEVHEKLRGWLKSHVSDAVAQSTRIIYGGSVTGGNCKELASQHDVDGFLVGGASLKPEFVDIINAKH 4.0248 +d-galactose OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O MNMSCKFEIVLLVSWWLLLVLVFGVESSMFSEFDRLDFPKHFIFGASSCAYQVEGAAFEDGRTLSTFDIAAHSGHLPGNGDITSDEYHKYKEDVELMVETGLDAYRFSISWSRLIPNGRGPVNPKGLEYYNNLVNALLTKGTQPHVTLLHSDLPQALRDEYGGLFISPKFIDDFVAYADVCFREFGDRVLHWTTFNEANFLAFGDENTPASALYLSAHHLLLAHASATRLYRENYQASQRGFIGINVYAYDFIPETNTEVDVIAAKRARDFFIGWFVQPLMNGEYPLTMRKNGGPRLPKFTPNETELLTGSYDFIGLNYYTAKTVKDDPVMLTVEPRNYYTDQGLISSYLGNIDPYQGHPFFNTPWGLHDVLQQFKQVYGNPPVYIHENGEVGDHDADYDKLINDIPRVEYLQGHIRAVLDAVRNGSNVKGYFVWSFLDMYELMYGTKFTFGLYYIDFNDPKLTRHPKLSQKWYSRFLKGEKASTKASIHTPNEAETHTYFY 0.0485 +nadp+ COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O MNMSCKFEIVLLVSWWLLLVLVFGVESSMFSEFDRLDFPKHFIFGASSCAYQVEGAAFEDGRTLSTFDIAAHSGHLPGNGDITSDEYHKYKEDVELMVETGLDAYRFSISWSRLIPNGRGPVNPKGLEYYNNLVNALLTKGTQPHVTLLHSDLPQALRDEYGGLFISPKFIDDFVAYADVCFREFGDRVLHWTTFNEANFLAFGDENTPASALYLSAHHLLLAHASATRLYRENYQASQRGFIGINVYAYDFIPETNTEVDVIAAKRARDFFIGWFVQPLMNGEYPLTMRKNGGPRLPKFTPNETELLTGSYDFIGLNYYTAKTVKDDPVMLTVEPRNYYTDQGLISSYLGNIDPYQGHPFFNTPWGLHDVLQQFKQVYGNPPVYIHENGEVGDHDADYDKLINDIPRVEYLQGHIRAVLDAVRNGSNVKGYFVWSFLDMYELMYGTKFTFGLYYIDFNDPKLTRHPKLSQKWYSRFLKGEKASTKASIHTPNEAETHTYFY 0.0750 +nadp+ OC[C@H]1O[C@@H]([O+]=c2cc3oc(-c4ccc(O)c(O)c4)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc-3c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O MNMSCKFEIVLLVSWWLLLVLVFGVESSMFSEFDRLDFPKHFIFGASSCAYQVEGAAFEDGRTLSTFDIAAHSGHLPGNGDITSDEYHKYKEDVELMVETGLDAYRFSISWSRLIPNGRGPVNPKGLEYYNNLVNALLTKGTQPHVTLLHSDLPQALRDEYGGLFISPKFIDDFVAYADVCFREFGDRVLHWTTFNEANFLAFGDENTPASALYLSAHHLLLAHASATRLYRENYQASQRGFIGINVYAYDFIPETNTEVDVIAAKRARDFFIGWFVQPLMNGEYPLTMRKNGGPRLPKFTPNETELLTGSYDFIGLNYYTAKTVKDDPVMLTVEPRNYYTDQGLISSYLGNIDPYQGHPFFNTPWGLHDVLQQFKQVYGNPPVYIHENGEVGDHDADYDKLINDIPRVEYLQGHIRAVLDAVRNGSNVKGYFVWSFLDMYELMYGTKFTFGLYYIDFNDPKLTRHPKLSQKWYSRFLKGEKASTKASIHTPNEAETHTYFY 0.0708 +d-xylose O=C[C@H](O)COP(=O)(O)O MTKIAMANFKSAMPIFKSHAYLKELEKTLKPQHFDRVFVFPDFFGLLPNSFLHFTLGVQNAYPRDCGAFTGEITSKHLEELKIHTLLIGHSERRTLLKESPSFLKEKFDFFKSKNFKIVYCIGEELTTREKGFKAVKEFLSEQLENIDLNYPNLVVAYEPIWAIGTKKSASLEDIYLTHGFLAQILNQKTPLLYGGSVNTQNAKEILGIDSVDGLLIGSASWELENFKTIISFL 16120.7384 +nad+ C[C@]12CCC(=O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 MNTPEHMTAVVQRYVAALNAGDLDGIVALFADDATVEDGVGSEPRSGTAAIREFYANSLKLPLAVELTQEVRAVANEAAFAFTVSFEYQGRKTVVAPIDHFRFNGAGKVVSMRALFGEKNIHAGA 15.9771 +5beta-androstane-3alpha,17beta-diol CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H]2C[C@H]1OO2 MPNYKLLYFNMRGRAEIIRYIFAYLDIKYEDHRIEQADWPKIKPTLPFGKIPVLEVEGLTLHQSLAIARYLTKNTDLAGKTELEQCQVDAVVDTLDDFMSLFPWAEENQDLKERTFNDLLTRQAPHLLKDLDTYLGDKEWFIGNYVTWADFYWDICSTTLLVLKPDLLGIYPRLVSLRNKVQAIPAISAWILKRPQTKF 4.9440 +3alpha,12alpha-dihydroxy-5beta-cholanate [Mg+2] MVKIVTVKTQAYQDQKPGTSGLRKRVKVFQSSANYAENFIQSIISTVEPAQRQEATLVVGGHGRFYMKEAIQLIARIAAANGIGRLVIGQNGILSTPAVSCIIRKIKAIGGIILTASHNPGGPNGDFGIKFNISNGGPAPEAITDKIFQISKTIEEYAVCPDLKVDLGVLGKQQFDLENKFKPFTVEIVDSVEAYATMLRSIFDFSALKELLSGPNRLKIRIDAMHGVVGPYVKKILCEELGAPANSAVNCVPLEDFGGHHPDPNLTYAADLVETMKSGEHDFGAAFDGDGDRNMILGKHGFFVNPSDSVAVIAANIFSIPYFQQTGVRGFARSMPTSGALDRVASATKIALYETPTGWKFFGNLMDASKLSLCGEESFGTGSDHIREKDGLWAVLAWLSILATRKQSVEDILKDHWQKYGRNFFTRYDYEEVEAEGANKMMKDLEALMFDRSFVGKQFSANDKVYTVEKADNFEYSDPVDGSISRNQGLRLIFTDGSRIVFRLSGTGSAGATIRLYIDSYEKDVAKINQDPQVMLAPLISIALKVSQLQERTGRTAPTVIT 3.8281 +camphorquinone N=c1nc(O)c2nc[nH]c2[nH]1 MPSPMEDIEEILITEEQLKAKVKELGEMITRDYEGKDLVLIGVLKGAIMFMSDLSRAIDLPLSIDFMAVSSYGSSTKSSGIVKIIKDHDIDIEGKDVLIVEDIIDSGLTLAYLRETLLGRKPRSLKICTILDKPERREADVKVDYCGFKIPDKFVVGYGLDYAEKYRNLPFIGVLKPELYK 0.9994 +estradiol-17beta CC(O)=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(=O)(O)O)O[C@@H]1O MDLGAITKYSALHAKPNGLILQYGTAGFRTKAEHLDHVMFRMGLLAVLRSKQTKSTIGVMVTASHNPEEDNGVKLVDPLGEMLAPSWEEHATCLANAEEQDMQRVLIDISEKEAVNLQQDAFVVIGRDTRPSSEKLSQSVIDGVTVLGGQFHDYGLLTTPQLHYMVYCRNTGGRYGKATIEGYYQKLSKAFVELTKQASCSGDEYRSLKVDCANGIGALKLREMEHYFSQGLSVQLFNDGSKGKLNHLCGADFVKSHQKPPQGMEIKSNERCCSFEGDADRIVYYYHDADGHFHLIDGDKIATLISSFLKELLVEIGESLNIGVVQTAYANGSSTRYLEEVMKVPVYCTKTGVKHLHHKAQEFDIGVYFEANGHGTALFSTAVEMKIKQSAEQLEDKKRKAAKMLENIIDLFNQAAGDAISDMLVIEAILALKGLTVQQWDALYTDLPNRQLKVQVADRRVISTTDAERQAVTPPGLQEAINDLVKKYKLSRAFVRPSGTEDVVRVYAEADSQESADHLAHEVSLAVFQLAGGIGERPQPGF 0.0054 +5beta-androstane-17beta-ol-3-one CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C MAEQLVEAPAYARTLDRAVEYLLSCQKDEGYWWGPLLSNVTMEAEYVLLCHILDRVDRDRMEKIRRYLLHEQREDGTWALYPGGPPDLDTTIEAYVALKYIGMSRDEEPMQKALRFIQSQGGIESSRVFTRMWLALVGEYPWEKVPMVPPEIMFLGKRMPLNIYEFGSWARATVVALSIVMSRQPVFPLPERARVPELYETDVPPRRRGAKGGGGWIFDALDRALHGYQKLSVHPFRRAAEIRALDWLLERQAGDGSWGGIQAPWFYALIALKILDMTQHPAFIKGWEGLELYGVELDYGGWMFQASISPVWDTGLAVLALRAAGLPADHDRLVKAGEWLLDRQITVPGDWAVKRPNLKPGGFAFQFDNVYYPDVDDTAVVVWALNTLRLPDERRRRDAMTKGFRWIVGMQSSNGGWGAYDVDNTSDLPNHIPFCDFGEVTDPPSEDVTAHVLECFGSFGYDDAWKVIRRAVEYLKREQKPDGSWFGRWGVNYLYGTGAVVSALKAVGIDTREPYIQKALDWVEQHQNPDGGWGEDCRSYEDPAYAGKGASTPSQTAWALMALIAGGRAESEAARRGVQYLVETQRPDGGWDEPYYTGTGFPGDFYLGYTMYRHVFPTLALGRYKQAIERR 4.0626 +9alpha,11beta-prostaglandin f2 CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C MAEQLVEAPAYARTLDRAVEYLLSCQKDEGYWWGPLLSNVTMEAEYVLLCHILDRVDRDRMEKIRRYLLHEQREDGTWALYPGGPPDLDTTIEAYVALKYIGMSRDEEPMQKALRFIQSQGGIESSRVFTRMWLALVGEYPWEKVPMVPPEIMFLGKRMPLNIYEFGSWARATVVALSIVMSRQPVFPLPERARVPELYETDVPPRRRGAKGGGGWIFDALDRALHGYQKLSVHPFRRAAEIRALDWLLERQAGDGSWGGIQPPWFYALIALKILDMTQHPAFIKGWEGLELYGVELDYGGWMFQASISPVWDTGLAVLALRAAGLPADHDRLVKAGEWLLDRQITVPGDWAVKRPNLKPGGFAFQFDNVYYPDVDDTAVVVWALNTLRLPDERRRRDAMTKGFRWIVGMQSSNGGWGAYDVDNTSDLPNHIPACDFGEVTDPPSEDVTAHVLECFGSFGYDDAWKVIRRAVEYLKREQKPDGSWFGRWGVNYLYGTGAVVSALKAVGIDTREPYIQKALDWVEQHQNPDGGWGEDCRSYEDPAYAGKGASTPSQTAWALMALIAGGRAESEAARRGVQYLVETQRPDGGWDEPYYTGTGFPGDFYLGYTMYRHVFPTLALGRYKQAIERR 0.6732 +isatin CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C MAEQLVEAPAYARTLDRAVEYLLSCQKDEGYWWGPLLSNVTMEAEYVLLCHILDRVDRDRMEKIRRYLLHEQREDGTWALYPGGPPDLDTTIEAYVALKYIGMSRDEEPMQKALRFIQSQGGIESSRVFTRMWLALVGEYPWEKVPMVPPEIMFLGKRMPLNIYEFGSWARATVVALSIVMSRQPVFPLPERARVPELYETDVPPRRRGAKGGGGWIFDALDRALHGYQKLSVHPFRRAAEIRALDWLLERQAGDGSWGGIQPPWFYALIALKILDMTQHPAFIKGWEGLELYGVELDYGGWMFQASISPVWDTGLAVLALRAAGLPADHDRLVKAGEWLLDRQITVPGDWAVKRPNLKPGGFAFQFDNVYYPDVDDTAVVVWALNTLRLPDERRRRDAMTKGFRWIVGMQSSNGGWGAYDVDNTSDLPNHIPFCDAGEVTDPPSEDVTAHVLECFGSFGYDDAWKVIRRAVEYLKREQKPDGSWFGRWGVNYLYGTGAVVSALKAVGIDTREPYIQKALDWVEQHQNPDGGWGEDCRSYEDPAYAGKGASTPSQTAWALMALIAGGRAESEAARRGVQYLVETQRPDGGWDEPYYTGTGFPGDFYLGYTMYRHVFPTLALGRYKQAIERR 0.7034 +5alpha-androstane-3alpha,17beta-diol N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MSMTLGYWDIRGLAHAIRLLLEYTDSSYEEKKYTMGDAPDYDRSQWLNEKFKLGLDFPNLPYLIDGAHKITQSNAILCYIARKHNLCGETEEEKIRVDILENQAMDVSNQLARVCYSPDFEKLKPEYLEELPTMMQHFSQFLGKRPWFVGDKITFVDFLAYDVLDLHRIFEPNCLDAFPNLKDFISRFEGLEKISAYMKSSRFLPKPLYTRVAVWGNK 0.9073 +17alpha-hydroxyprogesterone C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O MTSENPLLALREKISALDEKLLALLAERRELAVEVGKAKLLSHRPVRDIDRERDLLERLITLGKAHHLDAHYITRLFQLIIEDSVLTQQALLQQHLNKINPHSARIAFLGPKGSYSHLAARQYAARHFEQFIESGCAKFADIFNQVETGQADYAVVPIENTSSGAINDVYDLLQHTSLSIVGEMTLTIDHCLLVSGTTDLSTINTVYSHPQPFQACSKFLNRYPHWKIEYTESTSAAMEKVAQAKSPHVAALGSEAGGTLYGLQVLERIEANQRQNFTRFVVLARKAINVSDQVPAKTTLLMATGQQAGALVEALLVLRNHNLIMTRLESRPIHGNPWEEMFYLDIQANLESAEMQKALKELGEITRSMKVLGCYPSENVVPVDPT 106.3237 +d-ribose O=P([O-])([O-])OP(=O)([O-])[O-] MSQDENIVKAVEESAEPAQVILGEDGKPLSKKALKKLQKEQEKQRKKEERALQLEAEREAREKKAAAEDTAKDNYGKLPLIQSRDSDRTGQKRVKFVDLDEAKDSDKEVLFRARVHNTRQQGATLAFLTLRQQASLIQGLVKANKEGTISKNMVKWAGSLNLESIVLVRGIVKKVDEPIKSATVQNLEIHITKIYTISETPEALPILLEDASRSEAEAEAAGLPVVNLDTRLDYRVIDLRTVTNQAIFRIQAGVCELFREYLATKKFTEVHTPKLLGAPSEGGSSVFEVTYFKGKAYLAQSPQFNKQQLIVADFERVYEIGPVFRAENSNTHRHMTEFTGLDMDMAFEEHYHEVLDTLSELFVFIFSELPKRFAHEIELVRKQYPVEEFKLPKDGKMVRLTYKEGIEMLRAAGKEIGDFEDLSTENEKFLGKLVRDKYDTDFYILDKFPLEIRPFYTMPDPANPKYSNSYDFFMRGEEILSGAQRIHDHALLQERMKAHGLSPEDPGLKDYCDGFSYGCPPHAGGGIGLERVVMFYLDLKNIRRASLFPRDPKRLRP 56.3424 +mg2+ Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MLKIFNTLTRQKEEFKPIHAGEVGMYVCGITVYDLCHIGHGRTFVAFDVVARYLRFLGYKLKYVRNITDIDDKIIKRANENGESFVAMVDRMIAEMHKDFDALNILRPDMEPRATHHIAEIIELTEQLIAKGHAYVADNGDVMFDVPTDPTYGVLSRQDLDQLQAGARVDVVDDKRNPMDFVLWKMSKEGEPSWPSPWGAGRPGWHIECSAMNCKQLGNHFDISGGGSDLMFPHSENEIAQSTCAHDGQYVNYWMHSGMVMVDREKMSKSLGNFFTVRDVLKYYDAETVRYFLMSGHYRSQLNYSEENLKQARAALERLYTALRGTDKTVAPAGGEAFEARFIEAMDDDFNTPEAYSVLFDMAREVNRLKAEDMAAANAMASHLRKLSAVLGLLEQEPEAFLQSGAQADDSEVAEIEALIQQRLDARKAKDWAAADAARDRLNEMGIVLEDGPQGTTWRRK 0.5292 +2-dehydropantoate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MDGLVAQCSARLLQQEKEIKSLTAEIDRLKNCGHLEDSPSLDQLREENLKLKYRLNILQRSLQAEKRRRPTKNMININSRLQDVFGCAIKAAYPDLDNPPLVVTPSQQPKFGDYQCNSAMGISQMLKAKEQKVNPRGIAENITKHLPNNEYIDRVEIAGPGFINVHLRKDFVSEQLTNLLVNGIQLPALGENKKVIVDFSSPNIAKEMHVGHLRSTIIGESMSRLFEFAGYDVLRLNHVGDWGTQFGMLIAHLQDQFPDYLTVSPPIGDLQAFYKESKKRFDTEEEFKKRAYQCVVSLQSKDPDFIKAWNLICDVSRAEFNKIYDALDITLIERGESFYQDRMKDIVKEFEDKGYVQVDDGRKIVFVPGCSIPLTIVKSDGGFTYDTSDLAAIKQRLFEEKANKIIYVVDNGQAVHFQTIFAAAQMIGWYDPKVTQVTHVGFGVVLGEDKKKFKTRSGETVRLVDLLGEGLKRSMDKLKEKERDKVLTEEELTAAQTSIAYGCIKYADLSHNRLNDYIFSFDKMLDDRGNTAAYLLYAFTRIRSIARLANVDEEMLQKAARETKIVLDHEKEWKLGRCILRFPEILQKMLDDLFLHTLYDYIYELATTFTEFYDSCYCVEKDRQTGKVLKVNMWRMLLCEAVAAVMAKGFDILGIKPVQRM 0.8340 +(s)-2-acetolactate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MTKPIVFSGAQPSGELTIGNYMGALRQWVNMQDDYHCIYCIVDQHAITVRQDAQKLRKATLDTLALYLACGIDPEKSTIFVQSHVPEHAQLGWALNCYTYFGELSRMTQFKEKSARYAENINAGLFDYSVLMAADILLYQTNLVPVGEDQKQHLELSRDIAQRFNALYGEIFKVPEPFIPKSGARVMSLLEPTKKMSKSDDNRNNVIGLLEDPKSVVKKIKRAVTDSDEPPVVRYDVQNKAGVSNLLDILSAVTGQSIPELEKQFEGKMYGHLKGEVADAVSGMLTELQERYHRFRNDEAFLQQVMKDGAEKASAHASRTLKAVYEAIGFVAKP 6.5312 +mn2+ N[C@@H](CS)C(=O)O MSKIYEDNSLTIGHTPLVRLNRIGNGRILAKVESRNPSFSVKCRIGANMIWDAEKRGVLKPGVELVEPTSGNTGIALAYVAAARGYKLTLTMPETMSIERRKLLKALGANLVLTEGAKGMKGAIQKAEEIVASDPQKYLLLQQFSNPANPEIHEKTTGPEIWEDTDGQVDVFISGVGTGGTLTGVTRYIKGTKGKTDLITVAVEPTDSPVIAQALAGEEIKPGPHKIQGIGAGFIPGNLDLKLIDKVVGITNEEAISTARRLMEEEGILAGISSGAAVAAALKLQEDESFTNKNIVVILPSSGERYLSTALFADLFTEKELQQ 222.0912 +mn2+ N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MTKPIVFSGAQPSGELTIGNYMGALRQWVNMQDDYHCIYCIVDQHAITVRQDAQKLRKATLDTLALYLACGIDPEKSTIFVQSHVPEHAQLGWALNCYTYFGELSRMTQFKDKSARYAENINAGLFDYPVLMEADILLYQTNLVPVGEDQKQHLELSRDIAQRFNALYGEIFKVPEPFIPKSGARVMSLLEPTKKMSKSDDNRNNVIGLLEDPKSVVKKIKRAVTDSDEPPVVRYDVQNKAGVSNLLDILSAVTGQSIPELEKQFEGKMYGHLKGEVADAVSGMLTELQERYHRFRNDEAFLQQVMKDGAEKASAHASRTLKAVYEAIGFVAKP 31.3917 +homoisocitrate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MTKPIVFSGAQPSGELTIGNYMGALRQWVNMQDDYHCIYCIVDQHAITVRQDAQKLRKATLDTLALYLACGIDPEKSTIFVQSHVPEHAQLGWALNCYTYFGELSRMTQFKDKSARYAENINAGLFDYPVLMAADILLYQTNLVPVGEDQKQHLELSRDIAQRFNALYGEIFKVPEPFIPKSGARVMSLLEPTKKISKSDDNRNNVIGLLEDPKSVVKKIKRAVTDSDEPPVVRYDVQNKAGVSNLLDILSAVTGQSIPELEKQFEGKMYGHLKGEVADAVSGMLTELQERYHRFRNDEAFLQQVMKDGAEKASAHASRTLKAVYEAIGFVAKP 3.5076 +nadh O=C(O)c1cc(S)ccc1[N+](=O)[O-] MNTLEQTIGNTPLVKLQRLGPDNGSEIWVKLEGNNPAGSVKDRAALSMIVEAEKRGEIKPGDVLIEATSGNTGIALAMIAALKGYRMKLLMPDNMSQERRAAMRAYGAELILVTKEQGMEGARDLALAMSERGEGKLLDQFNNPDNPYAHYTTTGPEIWRQTSGRITHFVSSMGTTGTITGVSRFLREQEKPVTIVGLQPEEGSSIPGIRRWPAEYMPGIFNASLVDEVLDIHQNDAENTMRELAVREGIFCGVSSGGAVAGALRVARATPGAIVVAIICDRGDRYLSTGVFGEEHFSQGAGI 8.9663 +nad+ Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MAQHEVSMPPKYDHRAVEAGRYEWWLKGKFFEATGDPNKRPFTIVIAPPNVTGKLHLGHAWDTTLQDIITRMKRMQGYDVLWLPGMDHAGIATQAKVEEKLRQQGLSRYDLGREKFLEETWKWKEEYAGHIRSQWAKLGLGLDYTRERFTLDEGLSKAVREVFVSLYRKGLIYRGEYIINWDPVTKTALSDIEVVYKEVKGALYHMRYPLADGSGFIEVATTRPETMLGDTAVAVHPDDERYKHLIGKMVKLPIVGREIPIIADEYVDMEFGSGAVKITPAHDPNDFEIGNRHNLPRILVMNEDGTMNENAMQYQGLDRFECRKQIVRDLQEQGVLFKIEEHVHSVGHSERSGAVIEPYLSTQWFVKMKPLAEAAIKLQQTDGKVQFVPERFEKTYLHWLENIRHWCISRQLWWGHRIPAWYHKETGEIYVDHEPPKDIENWEQDPDVLDTWFSSALWPFSTMGWPDTDSPDYKRYYPTDVLVTGYDIIFFWVSRMIFQGLEFTGKRPFKDVLIHGLVRDAQGRKMSKSLGNGVDPMDVIDQYGADALRYFLATGSSPGQDLRFSTEKVEATWNFANKIWNASRFALMNMGGMTYEELDLSGEKTVADHWILTRLNETIETVTKLAEKYEFGERGRTLYNFIWDDLCDWYIEMAKLPLYGDDEAAKKTTRSVLAYVLDNTMRLLHPFMPFITEEIWQNLPHEGESITVAPWPQVRPELSNEEAAEEMRMLVDIIRAVRNVRAEVNTPPSKPIALYIKTKDEHVRAALLKNRAYLERFCNPSELLIDTNVPAPDKAMTAVVTGAELIMPLEGLINIEEEIKRLEKELDKWNKEVERVEKKLANEGFLAKAPAHVVEEERRKRQDYIEKREAVKARLAELKR 15.0030 +nad+ Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSQTHKHAIPANIADRCLINPEQYETKYKQSINDPDTFWGEQGKILDWITPYQKVKNTSFAPGNVSIKWYEDGTLNLAANCLDRHLQENGDRTAIIWEGDDTSQSKHISYRELHRDVCRFANTLLDLGIKKGDVVAIYMPMVPEAAVAMLACARIGAVHSVIFGGFSPEAVAGRIIDSSSRLVITADEGVRAGRSIPLKKNVDDALKNPNVTSVEHVIVLKRTGSDIDWQEGRDLWWRDLIEKASPEHQPEAMNAEDPLFILYTSGSTGKPKGVLHTTGGYLVYAATTFKYVFDYHPGDIYWCTADVGWVTGHSYLLYGPLACGATTLMFEGVPNWPTPARMCQVVDKHQVNILYTAPTAIRALMAEGDKAIEGTDRSSLRILGSAGEPINPEAWEWYWKKIGKEKCPVVDTWWQTETGGFMITPLPGAIELKAGSATRPFFGVQPALVDNEGHPQEGATEGNLVITDSWPGQARTLFGDHERFEQTYFSTFKNMYFSGDGARRDEDGYYWITGRVDDVLNVSGHRLGTAEIESALVAHPKIAEAAVVGIPHAIKGQAIYAYVTLNHGEEPSPELYAEVRNWVRKEIGPLATPDVLHWTDSLPKTRSGKIMRRILRKIAAGDTSNLGDTSTLADPGVVEKLLEEKQAIAMPS 1.2042 +dimethylglyoxal C=C(OP(=O)(O)O)C(=O)O MEKFLIIAGPCAIESESLVLRVAEKIRELQDKFRDVEFVFKSSFDKANRSSIHSFRGHGLDYGLKALRRVKEEFGLKTTTDIHESWQAEPVGEVVDIIQIPAFLCRQTDLLLAAAKTGKPVNVKKGQFLAPWDTKNVVEKLKFGGAKEIYLTERGTSFGYNNLVVDFRSLPIMKQYAKVIYDATHSVQLPGGLGDKSGGMREFIFPLLRAAVAVGCDGVFMETHPEPEKALSDSATQLPLGELDGIVEAILEIKQVAEKYYEKPANV 2.7657 +succinate semialdehyde [Mn+2] MEKFLIIAGPCAIESESLVLRVAEKIRELQDKFRDVEFVFKSSFDKANRSSIHSFRGHGLDYGLKALRRVKEEFGLKTTTDIHESWQAEPVGEVVDIIQIPAFLCRQTDLLLAAAKTGKPVNVKKGQFLAPWDTKNVVEKLKFGGAKEIYLTERGTSFGYNNLVVDFRSLPIMKQYAKVIYDATHSVQLPGGLGDKSGGMREFIFPLLRAAVAVGCDGVFMETHPEPEKALSDSATQLPLGELDGIVEAILEIKQVAEKYYEKPANV 11.2663 +phenazine ethosulfate N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPLQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNYSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP 11.1375 +methanol CC(C)CC(=O)C(=O)O MSSWDVSMSNHAGLVFNPIRTVSDNAKPSPSPKPIIKLSVGDPTLDKNLLTSAAQIKKLKEAIDSQECNGYFPTVGSPEAREAVATWWRNSFVHKEELKSTIVKDNVVLCSGGSHGILMAITAICDAGDYALVPQPGFPHYETVCKAYGIGMHFYNCRPENDWEADLDEIRRLKDDKTKLLIVTNPSNPCGSNFSRKHVEDIVRLAEELRLPLFSDEIYAGMVFKGKDPNATFTSVADFETTVPRVILGGTAKNLVVPGWRLGWLLYVDPHGNGPSFLEGLKRVGMLVCGPCTVVQAALGEALLNTPQEHLDQIVAKIEESAMYLYNHIGECIGLAPTMPRGAMYLMSRIDLEKYRDIKTDVEFFEKLLEEENVQVLPGTIFHAPGFTRLTTTRPVEVYREAVERIKAFCQRHAAV 9.7862 +d-glucose CCCC=O MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPLQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNNSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP 1.5003 +d-glucono-1,5-lactone CCCC=O MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPLQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNYSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP 18.3511 +d-mannoheptose CCCCCCCO MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPLQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNNSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP 2.4507 +1,4-benzoquinone CSCC[C@H](N)C(=O)O MNYARFITAASAARNPSPIRTMTDILSRGPKSMISLAGGLPNPNMFPFKTAVITVENGKTIQFGEEMMKRALQYSPSAGIPELLSWLKQLQIKLHNPPTIHYPPSQGQMDLCVTSGSQQGLCKVFEMIINPGDNVLLDEPAYSGTLQSLHPLGCNIINVASDESGIVPDSLRDILSRWKPEDAKNPQKNTPKFLYTVPNGNNPTGNSLTSERKKEIYELARKYDFLIIEDDPYYFLQFNKFRVPTFLSMDVDGRVIRADSFSKIISSGLRIGFLTGPKPLIERVILHIQVSTLHPSTFNQLMISQLLHEWGEEGFMAHVDRVIDFYSNQKDAILAAADKWLTGLAEWHVPAAGMFLWIKVKGINDVKELIEEKAVKMGVLMLPGNAFYVDSSAPSPYLRASFSSASPEQMDVAFQVLAQLIKESL 7.5106 +glycolate CC(C)[C@H](N)C(=O)O MAAAALGQIWARKLLSVPWLLCGPRRYASSSFKAADLQLEMTQKPHKKPGPGEPLVFGKTFTDHMLMVEWNDKGWGQPRIQPFQNLTLHPASSSLHYSLQLFEGMKAFKGKDQQVRLFRPWLNMDRMLRSAMRLCLPSFDKLELLECIRRLIEVDKDWVPDAAGTSLYVRPVLIGNEPSLGVSQPTRALLFVILCPVGAYFPGGSVTPVSLLADPAFIRAWVGGVGNYKLGGNYGPTVLVQQEALKRGCEQVLWLYGPDHQLTEVGTMNIFVYWTHEDGVLELVTPPLNGVILPGVVRQSLLDMAQTWGEFRVVERTITMKQLLRALEEGRVREVFGSGTACQVCPVHRILYKDRNLHIPTMENGPELILRFQKELKEIQYGIRAHEWMFPV 559.7542 +glycolate N[C@@H](CO)C(=O)O MDYMYGPGRHHLFVPGPVNIPEPVIRAMNRNNEDYRSPAIPALTKTLLEDVKKIFKTTSGTPFLFPTTGTGAWESALTNTLSPGDRIVSFLIGQFSLLWIDQQKRLNFNVDVVESDWGQGANLQVLASKLSQDENHTIKAICIVHNETATGVTNDISAVRTLLDHYKHPALLLVDGVSSICALDFRMDEWGVDVALTGSQKALSLPTGLGIVCASPKALEATKTSKSLKVFFDWNDYLKFYKLGTYWPYTPSIQLLYGLRAALDLIFEEGLENIIARHARLGKATRLAVEAWGLKNCTQKEEWISNTVTAVMVPPHIDGSEIVRRAWQRYNLSLGLGLNKVAGKVFRIGHLGNVNELQLLGCLAGVEMILKDVGYPVVMGSGVAAASTYLQHHIPLIPSRI 1.7826 +sn-glycerol 3-phosphate N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSEKMVAIMKTKPGYGAELVEVDVPKPGPGEVLIKVLATSICGTDLHIYEWNEWAQSRIKPPQIMGHEVAGEVVEIGPGVEGIEVGDYVSVETHIVCGKCYACRRGQYHVCQNTKIFGVDTDGVFAEYAVVPAQNIWKNPKSIPPEYATLQEPLGNAVDTVLAGPISGKSVLITGAGPLGLLGIAVAKASGAYPVIVSAPSDFRRELAKKVGADYVINPFEEDVVKEVMDITDGNGVDVFLEFSGAPKALEQGLQAVTPAGRVSLLGLYPGKVTIDFNNLIIFKALTIYGITGRHLWETWYTVSRLLQSGKLNLDPIITHKYKGFDKYEEAFELMRAGKTGKVVFMLK 2.4850 +4-(methoxymethyl)phenol Nc1ccccc1C(=O)C[C@H](N)C(=O)O MNYARFITAASAARNPSPIRTMTDILSRGPKSMISLAGGLPNPNMFPFKTAVITVENGKTIQFGEEMMKRALQYSPSAGIPELLSWLKQLQIKLHNPPTIHYPPSQGQMDLCVTSGSQQGLCKVFEMIINPGDNVLLDEPAYSGTLQSLHPLGCNIINVASDESGIVPDSLRDILSRWKPEDAKNPQKNTPKFLYTVPNGNNPTGNSLTSERKKEIYELARKYDFLIIEDDPYYFLQFNKFRVPTFLSMDVDGRVIRADSFSKIISSGLRIGFLTGPKPLIERVILHIQVSTLHPSTFNQLMISQLLHEWGEEGFMAHVDRVIDFYSNQKDAILAAADKWLTGLAEWHVPAAGMFLWIKVKGINDVKELIEEKAVKMGVLMLPGNAFYVDSSAPSPYLRASFSSASPEQMDVAFQVLAQLIKESL 12.6891 +beta-d-glucose C[C@@H](O)[C@H](N)C(=O)O MSEKMVAIMKTKPGYGAELVEVDVPKPGPGEVLIKVLATSICGTDLHIYEWNEWAQSRIKPPQIMGHEVAGEVVEIGPGVEGIEVGDYVSVETHIVCGKCYACRRGQYHVCQNTKIFGVDTDGVFAEYAVVPAQNIWKNPKSIPPEYATLQEPLGNAVDTVLAGPISGKSVLITGAGPLGLLGIAVAKASGAYPVIVSEPSDFARELAKKVGADYVINPFEEDVVKEVMDITDGNGVDVFLEFSGAPKALEQGLQAVTPAGRVSLLGLYPGKVTIDFNNLIIFKALTIYGITGRHLWETWYTVSRLLQSGKLNLDPIITHKYKGFDKYEEAFELMRAGKTGKVVFMLK 2.2812 +beta-d-glucose C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O MKTLSPAVITLLWRQDAAEFYFSRLSHLPWAMLLHSGYADHPYSRFDIVVAEPICTLTTFGKETVVSESEKRTTTTDDPLQVLQQVLDRADIRPTHNEDLPFQGGALGLFGYDLGRRFESLPEIAEQDIVLPDMAVGIYDWALIVDHQRHTVSLLSHNDVNARRAWLESQQFSPQEDFTLTSDWQSNMTREQYGEKFRQVQEYLHSGDCYQVNLAQRFHATYSGDEWQAFLQLNQANRAPFSAFLRLEQGAILSLSPERFILCDNSEIQTRPIKGTLPRLPDPQEDSKQAVKLANSAKDRAENLMIVDLMRNDIGRVAVAGSVKVPELFVVEPFPAVHHLVSTITAQLPEQLHASDLLRAAFPGGSITGAPKVRAMEIIDELEPQRRNAWCGSIGYLSFCGNMDTSITIRTLTAINGQIFCSAGGGIVADSQEEAEYQETFDKVNRILKQLEK 0.0191 +beta-d-glucose N[C@@H](CO)C(=O)O MILVTGSSGQIGTELVPYLAEKYGKKNVIASDIVQRDTGGIKFITLDVSNRDEIDRAVEKYSIDAIFHLAGILSAKGEKDPALAYKVNMNGTYNILEAAKQHRVEKVVIPSTAGVFGPETPKNKVPSITITRPRTMYGVTKIAAELLGQYYYEKFGLDVRSLRYPGIISYKAEPTAGTTDYAVEIFYYAVKREKYKCYLAPNRALPMMYMPDALKALVDLYEADRDKLVLRNGYNVTAYTFTPSELYSKIKERIPEFEIEYKEDFRDKIAATWPESLDSSEASNEWGFSIEYDLDRTIDDMIDHISEKLGIEGKHAL 1.1351 +benzyl alcohol Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSARLNNLLQHIAVKDKDSDTMRHLKQRMALASLANQFTVGKDHLKQLMLYMVHQMIEGLEGRESTLRMLPSYVYKTDPSKATGVFYALDLGGTNFRVLRVTCKEGRVADRVDAKFVIPQQALQGTAEDLFGFIAQSVKKMMEQKAPEDLNRTVPLGFTFSFPTEQKGVDHGFLIKWTKGFSTRGVEGKDVVELLQKALKRMEVKVKVVALCNDTVGTLITNYFFDPDTQVGVIIGTGSNACYFEDAYAVTKEPSVAARGTTQTPINMECGNFDSKYKFVLPVTAYDEAMDAVTPNRNFQTQEKMVSGMYLGEISRRMIAHLAELHCLPSALASKMAKPWSFETKFMGMISADRMPGLQFTRQVFQELFQVDVTDVADLHVIRDVCCLVRGRAAQISAMFCSAPLVKTRKEGRATVAIDGSVFEKTPSFRRLLQQNMNAILGPGCDVTTALARDGSGIGAAFISALVVNDK 698.4644 +4-methoxybenzyl alcohol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MASSASKTNIGVFTNPQHDLWISEASPSLESVQKGEELKEGEVTVAVRSTGICGSDVHFWKHGCIGPMIVECDHVLGHESAGEVIAVHPSVKSIKVGDRVAIEPQVICNACEPCLTGRYNGCERVDFLSTPPVPGLLRRYVNHPAVWCHKIGNMSYENGAMLEPLSVALAGLQRAGVRLGDPVLICGAGPIGLITMLCAKAAGACPLVITSRNEGRLKFAKEICPEVVTHKVERLSAEESAKKIVESFGGIEPAVALECTGVESSIAAAIWAVKFGGKVFVIGVGKNEIQIPFMRASVREVDLQFQYRYCNTWPRAIRLVENGLVDLTRLVTHRFPLEDALKAFETASDPKTGAIKVQIQSLE 9.8590 +2,4-hexadien-1-ol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MASSASKTNIGVFTNPQHDLWISEASPSLESVQKGEELKEGEVTVAVRSTGICGSDVHFWKHGCIGPMIVECDHVLGHESAGEVIAVHPSVKSIKVGDRVAIEPQVICNACEPCLTGRYNGCERVDFLSTPPVPGLLRRYVNHPAVWCHKIGNMSYENGAMLEPLSVALAGLQRAGVRLGDPVLICGAGPIGLITMLCAKAAGACPLVITSRDEGRLKFAKEICPEVVTHKVERLSAEESAKKIVESFGGIEPAVALECTGVESSIAAAIWAVKFGGKVFVIGVGKNEIQIPFMRASVREVDLQFQYRYCNTWPRAIRLVENGLVDLTRLVTHRFPLEDALKAFETASDPKTGAIKVQIQSLE 4.3142 +2,4-hexadien-1-ol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MHVNGKVALVTGAAQGAGRAFAEALLLKGAKVALVDWNLEAGVQCKAALDEQFEPQKTLFIQCDVADQQQLRDTFRKVVDHFGRLDILVNNAGVNNEKNWEKTLQINLVSVISGTYLGLDYMSKQNGGEGGIIINMSSLAGLMPVAQQPVYCASKHGIVGFTRSAALAANLMNSGVRLNAICPGFVNTAILESIEKEENMGQYIEYKDHIKDMIKYYGILDPPLIANGLITLIEDDALNGAIMKITTSKGIHFQDYDTTPFQAKTQ 74.4153 +d-galactose N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MGWSCLVTGAGGLLGQRIVRLLVEEKELKEIRALDKAFRPELREEFSKLQNRTKLTVLEGDILDEPFLKRACQDVSVVIHTACIIDVFGVTHRESIMNVNVKGTMLLLEACVQASVPVFIYTSSIEVAGPNSYKEIIQNGHEEEPLENTWPTPYPYSKKLAEKAVLAANGWNLKNGDTLYTCALRPTYIYGEGGPFLSASINEALNNNGILSSVGKFSTVNPVYVGNVAWAHILALRALRDPKKAPSVRGQFYYISDDTPHQSYDNLNYILSKEFGLRLDSRWSLPLTLMYWIGFLLEVVSFLLSPIYSYQPPFNRHTVTLSNSVFTFSYKKAQRDLAYKPLYSWEEAKQKTVEWVGSLVDRHKETLKSKTQ 0.2638 +d-galactose Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MASPRELTQNPLKKIWMPYSNGRPALHASQRGVCMTNCPTLIVMVGLPARGKTYISKKLTRYLNWIGVPTREFNVGQYRRDMVKTYKSFEFFLPDNEEGLKIRKQCALAALNDVRKFLSEEGGHVAVFDATNTTRERRAMIFNFGEQNGYKTFFVESICVDPEVIAANIVQVKLGSPDYVNRDSDEATEDFMRRIECYENSYESLDEEQDRDLSYIKIMDVGQSYVVNRVADHIQSRIVYYLMNIHVTPRSIYLCRHGESELNLKGRIGGDPGLSPRGREFSKHLAQFISDQNIKDLKVWTSQMKRTIQTAEALSVPYEQWKVLNEIDAGVCEEMTYEEIQDHYPLEFALRDQDKYRYRYPKGESYEDLVQRLEPVIMELERQENVLVICHQAVMRCLLAYFLDKAAEELPYLKCPLHTVLKLTPVAYGCKVESIFLNVAAVNTHRDRPQNVDISRPSEEALVTVPAHQ 0.0281 +d-galactose O=C1C(=O)c2ccccc2-c2ccccc21 MEGGLGRAVCLLTGASRGFGRTLAPLLASLLSPGSVLVLSARNDEALRQLEAELGAERSGLRVVRVPADLGAEAGLQQLLGALRELPRPKGLQRLLLIANAGSLGDVSKGFVDLSDSTQVNNYWALNLTSMLCLTSSVLKAFPDSPGLNRTVVNISSLCALQPFKGWALYCAGKAARDMLFQVLALEEPNVRVLNYAPGPLDTDMQQLARETSVDPDMRKGLQELKAKGKLVDCKVSAQKLLSLLEKDEFKSGAHVDFYDK 0.2587 +d-galactose [Mg+2] MSTDLDVVTLGEAMLMLVAGEAGPLEGAQTFHKRTAGAETNVAIGLSRLGLKVGWASRLGDDSMARYLLGEMQREGVDCSQVVCEPGERTGFQFKGRVDDGSDPPVEYHRRGSAASRMNPEHLDGRWLRRSRHLHVTGVFPALAAGTQAATRQAIATMQAAGRTISFDPNLRPTLWASPELMRETLNDLAQQCDWVLPGIEEGRFLTGHAEPERIAAFYRARGARLVVVKLGADGAYFDGEAGTGHVEAFSVEHVVDTVGAGDGFAVGVISALLEGRPVRDAVRRGAWIGARAVQVRGDTEGLPTHAQLAAASL 5.3320 +d-galactose N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKRLEGKVAIVTSSTRGIGRASAEALAKEGALVYLAARSEELANEVIADIKKQGGVAKFVYFNAREEETYTSMVEKVAEAEGRIDILVNNYGGTNVNLDKNLTAGDTDEFFRILKDNVQSVYLPAKAAIPHMEKVGGGSIVNISTIGSVVPDISRIAYCVSKSAINSLTQNIALQYARKNIRCNAVLPGLIGTGAALENMTDEFRDSFLGHVPLNRVGRPEDIANAVLYYASDDSGYVTGMIHEVAGGFALGTPQYSEYCPR 6.8321 +d-galactose OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MPTWEELYKNAIEKAIKSVPKVKGVLLGYNTNIDAIKYLDSKDLEERIIKAGKEEVIKYSEELPDKINTVSQLLGSILWSIRRGKAAELFVESCPVRFYMKRWGWNELRMGGQAGIMANLLGGVYGVPVIVHVPQLSRLQANLFLDGPIYVPTLENGEVKLIHPKEFSGDEENCIHYIYEFPRGFRVFEFEAPRENRFIGSADDYNTTLFIREEFRESFSEVIKNVQLAILSGLQALTKENYKEPFEIVKSNLEVLNEREIPVHLEFAFTPDEKVREEILNVLGMFYSVGLNEVELASIMEILGEKKLAKELLAHDPVDPIAVTEAMLKLAKKTGVKRIHFHTYGYYLALTEYKGEHVRDALLFAALAAAAKAMKGNITSLEEIREATSVPVNEKATQVEEKLRAEYGIKEGIGEVEGYQIAFIPTKIVAKPKSTVGIGDTISSSAFIGEFSFTL 1.9038 +d-galactose Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MATEPPSPLRVEAPGPPEMRTSPAIESTPEGTPQPAGGRLRFLNGCVPLSHQVAGHMYGKDKVGILQHPDGTVLKQLQPPPRGPRELEFYNMVYAADCFDGVLLELRKYLPKYYGIWSPPTAPNDLYLKLEDVTHKFNKPCIMDVKIGQKSYDPFASSEKIQQQVSKYPLMEEIGFLVLGMRVYHVHSDSYETENQHYGRSLTKETIKDGVSRFFHNGYCLRKDAVAASIQKIEKILQWFENQKQLNFYASSLLFVYEGSSQPTTTKLNDRTLAEKFLSKGQLSDTEVLEYNNNFHVLSSTANGKIESSVGKSLSKMYARHRKIYTKKHHSQTSLKVENLEQDNGWKSMSQEHLNGNVLSQLEKVFYHLPTGCQEIAEVEVRMIDFAHVFPSNTIDEGYVYGLKHLISVLRSILDN 1.0360 +d-galactose N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O MAEVVAVDVGATWVRMAIVRGGVIEAIKRERNPGTEEGLERVLQGLAEGLGIDRGRVEKVGAASIGPLDLRRGYIVGSPNIKSHIVRLSTILKRLFPKSKVAIANDAVAAAWGEYLLGRLAGTPDLGYITMSTGVGGGFVVGGRLLLGSRGNAHEVGHIVVDMGWEGGRCGCGGTGHWEAIAGGRWIPRTSSVLARGWRGPETSLYRAALEGRVGSAREVFEAAAVGDDFALHVIDYIARASAAGIASVKAAYDVDAVIIGGSVYLNNRRMLRPLIERHLAAYAPFSSRIEVVDASFGDNEGVMGAYAIAYRNPEDLPIF 34.3123 +2-methylene-1,3-propanediol OC1OC[C@@H](O)[C@H](O)[C@H]1O MALRWGIVSVGLISSDFTAVLQTLPRSEHQVVAVAARDLSDAKEFAQKHDIPKAYGSYEELAKDPNVEVAYVGTQHPQHKAAVMLCLAAGKAVLCEKPMGVNAAEVREMVTEARSRGLFLMEAIWTRFFPASEALRSVLAQGTLGDLRVARAEFGKNLTHVPRAVDWAQAGGALLDLGIYCVQFISMVFGGQKPEKISVMGRRHETGVDDTVTVLLQYPGEVHGSFTCSITAQLSNTASVSGTKGMAQLLNPCWCPTELVVKGEHKEFLLPPVPKNCNFDNGAGMSYEAKHVRECLRKGLKESPVIPLVESELLADILEEVRRAIGVTFPQDKH 0.8483 +(s)-mandelate OC1OC[C@@H](O)[C@H](O)[C@H]1O MALRWGIVSVGLISSDFTAVLQTLPRSEHQVVAVAAADLSRAKEFAQKHDIPKAYGSYEELAKDPNVEVAYVGTQHPQHKAAVMLCLAAGKAVLCEKPMGVNAAEVREMVTEARSRGLFLMEAIWTRFFPASEALRSVLAQGTLGDLRVARAEFGKNLTHVPRAVDWAQAGGALLDLGIYCVQFISMVFGGQKPEKISVMGRRHETGVDDTVTVLLQYPGEVHGSFTCSITAQLSNTASVSGTKGMAQLLNPCWCPTELVVKGEHKEFLLPPVPKNCNFDNGAGMSYEAKHVRECLRKGLKESPVIPLVESELLADILEEVRRAIGVTFPQDKH 0.1377 +2-hydroxyoctanoate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSFDDLHKATERAVIQAVDQICDDFEVTPEKLDELTAYFIEQMEKGLAPPKEGHTLASDKGLPMIPAFVTGSPNGTERGVLLAADLGGTNFRICSVNLHGDHTFSMEQMKSKIPDDLLDDENVTSDDLFGFLARRTLAFMKKYHPDELAKGKDAKPMKLGFTFSYPVDQTSLNSGTLIRWTKGFRIADTVGKDVVQLYQEQLSAQGMPMIKVVALTNDTVGTYLSHCYTSDNTDSMTSGEISEPVIGCIFGTGTNGCYMEEINKITKLPQELRDKLIKEGKTHMIINVEWGSFDNELKHLPTTKYDVVIDQKLSTNPGFHLFEKRVSGMFLGEVLRNILVDLHSQGLLLQQYRSKEQLPRHLTTPFQLSSEVLSHIEIDDSTGLRETELSLLQSLRLPTTPTERVQIQKLVRAISRRSAYLAAVPLAAILIKTNALNKRYHGEVEIGCDGSVVEYYPGFRSMLRHALALSPLGAEGERKVHLKIAKDGSGVGAALCALVA 0.0389 +dopamine CC(=O)c1ccccc1O MGEIESYCNKELGPLPTKAPTLSKNVLDLFSLKGKVASVTGSSGGIGWAVAEAYAQAGADVAIWYNSHDADEKAEHLQKTYGVHSKAYKCNISDPKSVEETISQQEKDFGTIDVFVANAGVTWTQGPEIDVDNYDSWNKIISVDLNGVYYCSHNIGKIFKKNGKGSLIITSSISGKIVNIPQLQAPYNTAKAACTHLAKSLAIEWAPFARVNTISPGYIDTDITDFASKDMKAKWWQLTPLGREGLTQELVGGYLYLASNASTFTTGSDVVIDGGYTCP 379.0895 +1,2,3-trihydroxybenzene CC(=O)c1ccccc1O MGEIESYCNKELGPLPTKAPTLSKNVLDLFLKGKVASVTGSSGGIGWAVAEAYAQAGADVAIWYNSHPADEKAEHLQKTYGVHSKAYKCNISDPKSVEETISQQEKDFGTIDVFVANAGVTWTQGPEIDVDNYDSWNKIISVDLNGVYYCSHNIGKIFKKNGKGSLIITSSISGKIVNIPQLQAPYNTAKAACTHLAKSLAIEWAPFARVNTISPGYIDTDITDFASKDMKAKWWQLTPLGREGLTQELVGGYLYLASNASTFTTGSDVVIDGGYTCP 309.2657 +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) N=c1nc(O)c2ncn(COC(CO)CO)c2[nH]1 MASYPGHQHASAFDQAARSRGHSNRRTALRPRRQQEATEVRPEQKMPTLLRVYIDGPHGMGKTTTTQLLVALGSRDDIVYVPEPMTYWRVLGASETIANIYTTQHRLDQGEISAGDAAVVMTSAQITIGMPYAVTDAVLAPHIGGEAGSSHAPPPALTLIFDRHPIAALLCYPAARYLMGSMTPQAVLAFVALIPPTLPGTNIVLGALPEDRHIDRLAKRQRPGERLDLAMLAAIRRVYGLLANTVRYLQGGGSWREDWGQLSGTAVPPQGAEPQSNAGPRPHIGDTLFTLFRAPELLAPNGDLYNVFAWALDVLAKRLRPMHVFILDYDQSPAGCRDALLQLTSGMIQTHVTTPGSIPTICDLARTFAREMGEAN 0.9375 +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) COc1cc(/C=C/C=O)ccc1O MDMEQGCKTAHGWAARDASGHLSPYSFSARIQGDADVTIKVLFCGICHTDLHVIKNEWGNAMYPVVPGHEVVGVVTDVGHGVTKFKAGDTVGVGYFVDSCRTCESCSTGHENYCPDLVLTSNGVDHHHHGATTKGGFSDVLVVSQDFVVRVPESLPLDGAAPLLCAGVTVYSPMAQYALNEPGKHLGVVGLGGLGHMAVKFAKAFGMTVTVISSSPGKRDEALGRLGADAFLVSHDAAQMKAAAATLDGIIDTVSAGHQIVPLLALLKPMGQMVVVGVPSTPLELPAYAIITGGKRVAGNGVGSVADCQAMLDFAGEHGVTADIEVVQMDYVNTAIERLEKNDVRYRFVIDVAGSKMEETVA 2.6508 +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=CC(O)CO MSQFFFNQRTHLVSDVIDGAIIASPWNNLARLESDPAIRIVVRRDLNKNNVAVISGGGSGHEPAHVGFIGKGMLTAAVCGDVFASPSVDAVLTAIQAVTGEAGCLLIVKNYTGDRLNFGLAAEKARRLGYNVEMLIVGDDISLPDNKHPRGIAGTILVHKIAGYFAERGYNLATVLREAQYAASNTFSLGVALSSCHLPQETDAAPRHHPGHAELGMGIHGEPGASVIDTQNSAQVVNLMVDKLLAALPETGRLAVMINNLGGVSVAEMAIITRELASSPLHSRIDWLIGPASLVTALDMKGFSLTAIVLEESIEKALLTEVETSNWPTPVPPREITCVVSSHASARVEFQPSANALVAGIVELVTATLSDLETHLNALDAKVGDGDTGSTFAAAAREIASLLHRQQLPLNNLATLFALIGERLTVVMGGSSGVLMSIFFTAAGQKLEQGANVVEALNTGLAQMKFYGGADEGDRTMIDALQPALTSLLAQPKNLQAAFDAAQAGAERTCLSSKANAGRASYLSSESLLGNMDPGAQRLAMVFKALAESELG 14.0609 +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSQFFFNQRTHLVSDVIDGAIIASPWNNLARLESDPAIRIVVRRDLNKNNVAVISGGGSGHEPAHVGFIGKGMLTAAVCGDVFASPSVDAVLTAIQAVTGEAGCLLIVKNYTGDRLNFGLAAEKARRLGYNVEMLIVGDDISLPDNKHPRGIAGTILVHKIAGYFAERGYNLATVLREAQYAASNTFSLGVALSSCHLPQETDAAPRHHPGHAELGMGIHGEPGASVIDTQNSAQVVNLMVDKLLAALPETGRLAVMINNLGGVSVAEMAIITRELASSPLHSRIDWLIGPASLVTALDMKGFSLTAIVLEESIEKALLTEVETSNWPTPVPPREITCVVSSHASARVEFQPSANALVAGIVELVTATLSDLETHLNALDAKVGDGDTGSTFAAAAREIASLLHRQQLPLNNLATLFALIGERLTVVMGGSSGVLMSIFFTAAGQKLEQGANVVEALNTGLAQMKFYGGADEGDRTMIDALQPALTSLLAQPKNLQAAFDAAQAGAERTCLSSKANAGRASYLSSESLLGNMDPGAQRLAMVFKALAESELG 15.5828 +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MEEKQILCVGLVVLDVISLVDKYPKEDSEIRCLSQRWQRGGNASNSCTVLSLLGAPCAFMGSMAPGHVADFLVADFRRRGVDVSQVAWQSKGDTPSSCCIINNSNGNRTIVLHDTSLPDVSATDFEKVDLTQFKWIHIEGRNASEQVKMLQRIDAHNTRQPPEQKIRVSVEVEKPREELFQLFGYGDVVFVSKDVAKHLGFQSAEEALRGLYGRVRKGAVLVCAWAEEGADALGPDGKLLHSDAFPPPRVVDTLGAGDTFNASVIFSLSQGRSVQEALRFGCQVAGKKCGLQGFDGIV 5.1784 +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSIQENISSLQLRSWVSKSQRDLAKSILIGAPGGPAGYLRRASVAQLTQELGTAFFQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSIIATIGPASRSVERLKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESFAGSPLSYRPVAIALDTKGPEIRTGILQGGPESEVELVKGSQVLVTVDPAFRTRGNANTVWVDYPNIVRVVPVGGRIYIDDGLISLVVQKIGPEGLVTQVENGGVLGSRKGVNLPGAQVDLPGLSEQDVRDLRFGVEHGVDIVFASFVRKASDVAAVRAALGPEGHGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGIEIPAEKVFLAQKMMIGRCNLAGKPVVCATQMLESMITKPRPTRAETSDVANAVLDGADCIMLSGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELRRAAPLSRDPTEVTAIGAVEAAFKCCAAAIIVLTTTGRSAQLLSRYRPRAAVIAVTRSAQAARQVHLCRGVFPLLYREPPEAIWADDVDRRVQFGIESGKLRGFLRVGDLVIVVTGWRPGSGYTNIMRVLSIS 249.8661 +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=C(O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MKRLLVTGAAGQLGRVMRERLAPMAEILRLADLSPLDPAGPNEECVQCDLADANAVNAMVAG \ No newline at end of file diff --git a/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold1_test/predictions/dlkcat_standardized.csv b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold1_test/predictions/dlkcat_standardized.csv new file mode 100644 index 00000000..41107b23 --- /dev/null +++ b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold1_test/predictions/dlkcat_standardized.csv @@ -0,0 +1,493 @@ +pair_id,parameter,model_name,sequence,smiles,substrate_name,pred_value,pred_log10,pred_unit +fold1_WT_idx000016,kcat,DLKcat,MANQVIRCKAAVAWEAGKPLSIEEIEVAPPQAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKPILHFMGTSTFSEYTVVADISVAKIDPSAPLDKVCLLGCGISTGYGAAVNTAKVEPGSTCAVFGLGGVGLAVIMGCKVAGASRIIGIDINKDKFAKAKEFGATECINPQDFSKSIQEVLIEMTDGGVDFSFECIGNVKVMRSALEAAHKGWGVSVVVGVAASGEEISTRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTGNLSFDQINKAFDLMHSGNSIRTVLKM,CC=CCO,nad+,131.8853,2.120196391568656,s^(-1) +fold1_WT_idx000017,kcat,DLKcat,MANQVIRCKAAVAWEAGKPLSIEEIEVAPPQAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKPILHFMGTSTFSEYTVVADISVAKIDPSAPLDKVCLLGCGISTGYGAAVNTAKVEPGSTCAVFGLGGVGLAVIMGCKVAGASRIIGIDINKDKFAKAKEFGATECINPQDFSKSIQEVLIEMTDGGVDFSFECIGNVKVMRSALEAAHKGWGVSVVVGVAASGEEISTRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTGNLSFDQINKAFDLMHSGNSIRTVLKM,OC1CCCCC1,nad+,31.7392,1.5015959759801363,s^(-1) +fold1_WT_idx000023,kcat,DLKcat,STAGKVIKCKAAVLWEANKPFSLEEVEVAPPKAHEVRIKIVATGICRSDDHVVTGALAMPFPVILGHEAAGVVESVGEKVTLLKPGDAVIPLFVPQCGECRSCLSTKGNLCIKNDLSSSPTGLMADGTTRFTCKGKAIHHFIGTSTFTEYTVVHETAAAKIDSAAPLEKVCLIGCGFSTGYGAVLQTAKVEPGSTCAVFGLGGVGLSVVMGCKAAGASRIIAIDINKDKFAKAKELGATECVNPKDFKKPIHEVLTEMTGKGVDYSFEVIGRIETMTEALASCHYNYGVSVIVGVPPAAQKISFDPMLIFSGRTWKGSVFGGWKSKDAVPKLVADYMKKKFVLDPLITHTLPFTKINEGFDLLRTGKSIRTVLVL,Cc1cn[nH]c1,nad+,2.8277,0.45143333183784407,s^(-1) +fold1_WT_idx000025,kcat,DLKcat,STAGKVIKCKAAVLWEANKPFSLEEVEVAPPKAHEVRIKIVATGICRSDDHVVTGALAMPFPVILGHEAAGVVESVGEKVTLLKPGDAVIPLFVPQCGECRSCLSTKGNLCIKNDLSSSPTGLMADGTTRFTCKGKAIHHFIGTSTFTEYTVVHETAAAKIDSAAPLEKVCLIGCGFSTGYGAVLQTAKVEPGSTCAVFGLGGVGLSVVMGCKAAGASRIIAIDINKDKFAKAKELGATECVNPKDFKKPIHEVLTEMTGKGVDYSFEVIGRIETMTEALASCHYNYGVSVIVGVPPAAQKISFDPMLIFSGRTWKGSVFGGWKSKDAVPKLVADYMKKKFVLDPLITHTLPFTKINEGFDLLRTGKSIRTVLVL,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,nad+,7.5909,0.8802932702119136,s^(-1) +fold1_MD_idx000026,kcat,DLKcat,MHVNGKVALVTGAAQGIGRAFAEALLLKGAKVALVDWNLEAGVQCKAALDEQFEPQKTLFIQCDVADQQQLRDTFRKVVDHFGRLDILVNNAGVNNEKNWEKTLQINLVSVISGTYLGLDYMSKQNGGEGGIIINMSSLAGLMPVAQQPVYCASKHGIVGFTRSAALAANLMNSGVRLNAICPGFKNTAILESIEKEENMGQYIEYKDHIKDMIKYYGILDPPLIANGLITLIEDDALNGAIMKITTSKGIHFQDYDTTPFQAKTQ,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O,nad+,59.4252,1.773970652053566,s^(-1) +fold1_WT_idx000028,kcat,DLKcat,STAGKVIKCKAAVLWETNKPFSIEEIEVAPPKAHEVRIKMVATGICRTDDHAATGNFVTPLPIVLGHEGAGIVESVGEGVTSVKPGDKVIPLFSPQCGKCRVCKHPESNLCIKNDLAAPRGTLLDGTCRFTCKGKSIHNFLSTSTYSQYTVVDEMAVAKIDEASPLEKVCLIGCGFTTGYGSAVQFAKVTPGSSCAVFGLGGVGLSVIIGCKTAGAARIIGVDTNKDKFAKAKELGATECINPLDYNKPIAEVLQEMTDGGVDFSFEVVGQLDTMMSALDSCHAACGVSVIIGVPPNAQNLSVNPMLLLGGRTWKGAIFGGYKSKDAVPKLVADFMAKKFPLEPLITHVLPFEKINEGFDLLRSGKSIRTVLTF,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,nad+,6.2417,0.7953028909753249,s^(-1) +fold1_WT_idx000036,kcat,DLKcat,MSTAGKVIKCKAAVLWELHKPFTIEDIEVAPPKAHEVRIKMVATGVCRSDDHVVSGTLVTPLPAVLGHEGAGIVESVGEGVTCVKPGDKVIPLFSPQCGECRICKHPESNFCSRSDLLMPRGTLREGTSRFSCKGKQIHNFISTSTFSQYTVVDDIAVAKIDGASPLDKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVIIGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYSKPIQEVLQEMTDGGVDFSFEVIGRLDTMTSALLSCHAACGVSVVVGVPPNAQNLSMNPMLLLLGRTWKGAIFGGFKSKDSVPKLVADFMAKKFPLDPLITHVLPFEKINEAFDLLRSGKSIRTVLTF,CCCCCCO,nadh,2.2601,0.3541276552922638,s^(-1) +fold1_WT_idx000037,kcat,DLKcat,MSTAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICHTDDHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQNLSINPMLLLTGRTWKGAVYGGFKSKEGIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTVLTF,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,acetaldehyde,12.8981,1.110525739734199,s^(-1) +fold1_MD_idx000042,kcat,DLKcat,MSSGIHVALVTGGNKGIGLAIVRDLCRLFSGDVVLTARDVTRGQAAVQQLQAEGLSPRFHQLDIDDLQSIRALRDFLRKEYGGLDVLVNNAGIAFKVADPTPFHIQAEVTMKTNFFGTRDVATELLPLIKPQGRVVNVSSIMSVRALKSCSPELQQKFRSETITEEELVGLMNKFVEDTKKGVHQKEGWPSSAYGVTKIGVTVLSRIHARKLSEQRKGDKILLNACCPGWVRTDMAGPKATKSPEEGAETPVYLALLPPDAEGPHGQFVSEKRVEQW,Cc1cc(O)c2ccccc2c1O,1-octanol,6.4943,0.8125323467068647,s^(-1) +fold1_WT_idx000042,kcat,DLKcat,MSTAGKVIKCKAAVLWELHKPFTIEDIEVAPPKAHEVRIKMVATGVCRSDDHVVSGTLVTPLPAVLGHEGAGIVESVGEGVTCVKPGDKVIPLFSPQCGECRICKHPESNFCSRSDLLMPRGTLREGTSRFSCKGKQIHNFISTSTFSQYTVVDDIAVAKIDGASPLDKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVIIGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYSKPIQEVLQEMTDGGVDFSFEVIGRLDTMTSALLSCHAACGVSVVVGVPPNAQNLSMNPMLLLLGRTWKGAIFGGFKSKDSVPKLVADFMAKKFPLDPLITHVLPFEKINEAFDLLRSGKSIRTVLTF,CC1=C(/C=C/C(C)=C\C=C\C(C)=C\CO)C(C)(C)CCC1,1-octanol,0.4222,-0.3744817710283624,s^(-1) +fold1_MD_idx000056,kcat,DLKcat,MDPKSQRVKFNDGHFIPVLGFGTYAPEEVPKSEALEATKFAIEVGFRHVDSAHLYQNEEQVGQAIRSKIADGTVKREDIFYTSKLWCNSLQPELVRPALEKSLQNLQLDYVDLYIIHSPVSLKPGNKFVPKDESGKLIFDSVDLCHTWEALEKCKDAGLTKSIGVSNFNCKQLEKILNKPGLKYKPVCNQVECHPYLNQSKLLEFCKSHDIVLVAYAALGAQLLSEWVNSNNPVLLEDPVLCAIAKKHKQTPALVALRYQVQRGVVVLAKSFNKKRIKENMQVFDFELTPEDMKAIDGLNRNTRYYDFQQGIGHPEYPFSEEY,O=C1C(=O)c2ccccc2-c2ccccc21,1-pentanol,0.0354,-1.4509967379742121,s^(-1) +fold1_WT_idx000060,kcat,DLKcat,MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPWQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNNSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,2-buten-1-ol,2.5498,0.40650611678580223,s^(-1) +fold1_WT_idx000063,kcat,DLKcat,MSTAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICHTDDHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQNLSINPMLLLTGRTWKGAVYGGFKSKEGIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTVLTF,CCCCCCCCO,1-butanol,7.5316,0.8768872467660667,s^(-1) +fold1_MD_idx000064,kcat,DLKcat,MAKYYNEPCHTFNEYLLIPGLSTVDCIPSNVNLSTPLVKFQKGQQSEINLKIPLVSAIMQSVSGEKMAIALAREGGISFIFGSQSIESQAAMVHAVKNFKAGFVVSDSNVKPDQTFADVLAISQRTTHNTVAVTDDGTPHGVLLGLVTQRDYPIDLTQTETKVSDMMTPFSKLVTAHQDTKLSEANKIIWEKKLNALPIIDDDQHLRYIVFRKDYDRSQVCHNELVDSQKRYLVGAGINTRDFRERVPALVEAGADVLCIDSSDGFSEWQKITIGWIREKYGDKVKVGAGNIVDGEGFRYLADAGADFIKIGIGGGSICITREQKGIGRGQATAVIDVVAERNKYFEETGIYIPVCSDGGIVYDYHMTLALAMGADFIMLGRYFARFEESPTRKVTINGSVMKEYWGEGSSRARNWQRFDLGGKQKLSFEEGVDSYVPYAGKLKDNVEASLNKVKSTMCNCGALTIPQLQSKAKITLVSSVSIVEGGAHDVIVKDRINDYHPK,O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,12-hydroxydodecanoic acid,1.4594,0.16417434191664865,s^(-1) +fold1_MD_idx000074,kcat,DLKcat,MLRIAKEALTFDDVLLVPAHSTVLPNTADLSTQLTKTIRLNIPMLSAAMATVTEARLAIALAQEGGIGFIHKNMSIERQAEEVRRVKKHESGVVTDPQTVLPTTTLREVKELTERNGFAGYPVVTEENELVGIITGRDVRFVTDLNQPVSVYMTPKERLVTVREGEAREVVLAKMHEKRVEKALVVDDEFHLIGMITVKDFQKAERKPNACKDEQGRLRVGAAVGAGAGNEERVDALVAAGVDVLLIDSSHGHSEGVLQRIRETRAKYPDLQIIGGNVATAAGARALAEAGCSAVKVGIGPGSICTTRIVTGVGVPQITAVADAVEALEGTGIPVIADGGIRFSGDIAKAIAAGASAVMVGSMLAGTEESPGEIELYQGRSYKSYRGMGSLGAMSKGSSDRYFQSDNAADKLVPEGIEGRVAYKGRLKEIIHQQMGGLRSCMGLTGCGTIDELRTKAEFVRISGAGIQESHVHDVTITKESPNYRLGS,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,nadh,3.3654,0.5270366903931604,s^(-1) +fold1_WT_idx000076,kcat,DLKcat,MSTAGKVIKCKAAVLWEEKKPFSIEEVEVAPPKAHEVRIKMVATGICRSDDHVVSGTLVTPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFTPQCGKCRVCKHPEGNFCLKNDLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVTALSCCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGAIFGGFKSKDSVPKLVADFMAKKFALDPLITHVLPFEKINEGFDLLRSGESIRTILTF,CCO,ethanol,67.9226,1.8320143018536978,s^(-1) +fold1_MD_idx000077,kcat,DLKcat,MLRIAKEALTFDDVLLVPAHSTVLPNTADLSTQLTKTIRLNIPMLSAAMDTVTEARLAIALAQEGGIGFIHKNMSIERQAEEVRRVKKHESGVVTDPQTVLPTTTLREVKELTERNGFAGYPVVTEENELVGIITGRDVRFVTDLNQPVSVYMTPKERLVTVREGEAREVVLAKMHEKRVEKALVVDDEFHLIGMITVKDFQKAERKPNACKDEQGRLRVGAAVGAGAGNEERVDALVAAGVDVLLIDSSHGHSEGVLQRIRETRAKYPDLQIIGGNVATAAGARALAEAGCSAVKVGIGPGSICTTRIVTGVGVPQITAVADAVEALEGTGIPVIADGGIRFSGDIAKAIAAGASAVMVGSMLAGTEASPGEIELYQGRSYKSYRGMGSLGAMSKGSSDRYFQSDNAADKLVPEGIEGRVAYKGRLKEIIHQQMGGLRSCMGLTGCGTIDELRTKAEFVRISGAGIQESHVHDVTITKESPNYRLGS,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,ethanol,4.2734,0.6307735456752158,s^(-1) +fold1_MD_idx000081,kcat,DLKcat,MLRIAKEALTFDDVLLVPAHSTVLPNTADLSTQLTKTIRLNIPMLSAAMDTVTEARLAIALAQEGGIGFIHKNMSIERQAEEVRRVKKHESGVVTDPQTVLPTTTLREVKELTERNGFAGYPVVTEENELVGIITGRDVRFVTDLNQPVSVYMTPKERLVTVREGEAREVVLAKMHEKRVEKALVVDDEFHLIGMITVKAFQKAERKPNACKDEQGRLRVGAAVGAGAGNEERVDALVAAGVDVLLIDSSHGHSEGVLQRIRETRAKYPDLQIIGGNVATAAGARALAEAGCSAVKVGIGPGSICTTRIVTGVGVPQITAVADAVEALEGTGIPVIADGGIRFSGDIAKAIAAGASAVMVGSMLAGTEESPGEIELYQGRSYKSYRGMGSLGAMSKGSSDRYFQSDNAADKLVPEGIEGRVAYKGRLKEIIHQQMGGLRSCMGLTGCGTIDELRTKAEFVRISGAGIQESHVHDVTITKESPNYRLGS,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,ethanol,3.7377,0.572604440549203,s^(-1) +fold1_WT_idx000081,kcat,DLKcat,MSTAGKVIKCKAAVLWEEKKPFSIEEVEVAPPKAHEVRIKMVATGICRSDDHVVSGTLVTPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFTPQCGKCRVCKHPEGNFCLKNDLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVTALSCCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGAIFGGFKSKDSVPKLVADFMAKKFALDPLITHVLPFEKINEGFDLLRSGESIRTILTF,CCCCCCO,ethanol,14.5003,1.1613769875450977,s^(-1) +fold1_WT_idx000090,kcat,DLKcat,MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAVGICGTDDHVVSGTMVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLAIPQCGKCRICKNPESNYCLKNDVSNPQGTLQDGTSRFTCRRKPIHHFLGISTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAIMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSMNPMLLLTGRTWKGAILGGFKSKECVPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTILMF,OC1CCCCC1,nad+,0.7057,-0.1513798825658661,s^(-1) +fold1_MD_idx000099,kcat,DLKcat,MDLSAASHRIPLSDGNSIPIIGLGTYSEPKSTPKGACATSVKVAIDTGYRHIDGAYIYQNEHEVGEAIREKIAEGKVRREDIFYCGKLWATNHVPEMVRPTLERTLRVLQLDYVDLYIIHVPMAFKPGDEIYPRDENGKWLYHKSNLCATWEAMEACKDAGLVKSLGVSNFNRRQLELILNKPGLKHKPVSNQVECHPYFTQPKLLKFCQQHDIVITAYSPLGTSRNPIWVNVSSPPLLKDALLNSLGKRYNKTAAQIVLRFNIQRGVVVIPKSFNLERIKENFQIFDFSLTEEEMKDIEALNKNVRFVELLMWRDHPEYPFHDEY,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,(r)-2-butanol,0.0056,-2.2518119729937998,s^(-1) +fold1_WT_idx000102,kcat,DLKcat,MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAAGICRSDEHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRICKNPESNYCLKNDLGNPRGTLQDGTRRFTCSGKPIHHFVGVSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSINPMLLLTGRTWKGAIFGGFKSKESVPKLVADFMAKKFSLDALITNILPFEKINEGFDLLRSGKSIRTVLTF,C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12,1-hexanol,1.2165,0.08511211326683725,s^(-1) +fold1_MD_idx000107,kcat,DLKcat,MDSISLRVALNDGNFIPVLGFGTTVPEKVAKDEVIKATKIAIDNGFRHFDSAYLYEVEEEVGQAIRSKIEDGTVKREDIFYTSKLWSTFHRPELVRTCLEKTLKSTQLDYVDLYIIHFPMALQPGDIFFPRDEHGKLLFETVDICDTWEAMEKCKDAGLAKSIGVSNFNCRQLERILNKPGLKYKPVCNQVECHLYLNQSKMLDYCKSKDIILVSYCTLGSSRDKTWVDQKSPVLLDDPVLCAIAKKYKQTPALVALRYQLQRGVVPLIRSFNAKRIKELTQVFEFQLASEDMKALDGLNRNFRYNNAKAFDDHPNHPFTDE,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,nad+,0.5905,-0.22878009805046637,s^(-1) +fold1_WT_idx000111,kcat,DLKcat,MDLTNKNVIFVAALGGIGLDTSRELVKRNLKNFVILDRVENPTALAELKAINPKVNITFHTYDVTVPVAESKKLLKKIFDQLKTVDILINGAGILDDHQIERTIAINFTGLVNTTTAILDFWDKRKGGPGGIIANICSVTGFNAIHQVPVYSASKAAVVSFTNSLAKLAPITGVTAYSINPGITRTPLVHTFNSWLDVEPRVAELLLSHPTQTSEQCGQNFVKAIEANKNGAIWKLDLGTLEAIEWTKHWDSHI,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,nad+,6.2595,0.7965396437673901,s^(-1) +fold1_MD_idx000119,kcat,DLKcat,MDSISLRVALNDGNFIPVLGFGTTVPEKVAKDEVIKATKIAIDNGFRHFDSAYLYEVEEEVGQAIRSKIEDGTVKREDIFYTSKLWSTFHRPELVRTCLEKTLKSTQLDYVDLYIIHFPMALQPGDIFFPRDEHGKLLFETVDICDTWEAMEKCKDAGLAKSIGVSNFNCRQLERILNKPGLKYKPVCNQVECHLYLNQSKMLDYCKSKDIILVSYATLGSSRDKTWVDQKSPVLLDDPVLCAIAKKYKQTPALVALRYQLQRGVVPLIRSFNAKRIKELTQVFEFQLASEDMKALDGLNRNFRYNNAKYFDDHPNHPFTDE,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,nad+,0.5692,-0.24473510858775324,s^(-1) +fold1_MD_idx000120,kcat,DLKcat,MDSISLRVALNDGNFIPVLGFGTTVPEKVAKDEVIKATKIAIDNGFRHFDSAYLYEVEEEVGQAIRSKIEDGTVKREDIFYTSKLWSTFHRPELVRTCLEKTLKSTQLDYVDLYIIHFPMALQPGDIFFPRDEHGKLLFETVDICDTWEAMEKCKDAGLAKSIGVSNFNCRQLERILNKPGLKYKPVCNQVECHLYLNQSKMLDYCKSKDIILVSYCTLGSSRDKTWVDQKSPVLLDDPVLAAIAKKYKQTPALVALRYQLQRGVVPLIRSFNAKRIKELTQVFEFQLASEDMKALDGLNRNFRYNNAKYFDDHPNHPFTDE,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,nad+,0.6972,-0.15664262156204442,s^(-1) +fold1_MD_idx000127,kcat,DLKcat,MAGRWNLEGCTALVTGGSRGIGYGIVEELASLGASVYTCSRNQKELNDCLTQWRSKGFKVEASVCDLSSRSERQELMNTVANHFHGKLNILVNNAGIVIHKEAKDYTVEDYSLIMSINFEAAYHLSVLAHPFLKASERGNVVFISSVSGALAVPYEAVYGATKGAMDQLTRCLAFEWAKDNIRVNGVGPGVIATSLVEMTIQDPEQKENLNKLIDRCALRRMGEPKELAAMVAFLCFPAASYVTGQIIYVDGGLMANCGF,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,nad+,4.312,0.6346787521786823,s^(-1) +fold1_MD_idx000131,kcat,DLKcat,MAGRWNLEGCTALVTGGSRGIGYGIVEELASLGASVYTCSRNQKELNDCLTQWRSKGFKVEASVCDLSSRSERQELMNTVANHFHGKLNILVNNAGIVIYKEAKDYTVEDYSLIMSINFEAAYHLSVLAHPFLKASERGNVVFISSVAGALAVPYVAVYGATKGAMDQLTRCLAFEWAKDNIRVNGVGPGVIATSLVEMTIQDPEQKENLNKLIDRCALRRMGEPKELAAMVAFLCFPAASYVTGQIIYVDGGLMANCGF,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,nad+,2.4673,0.39222195874119276,s^(-1) +fold1_MD_idx000142,kcat,DLKcat,AASSTNARLTNPPRLLSKPRLSPTSVANLRFPAADFSTRFFADSSSPRLRSVPFPVVFSDQRRRRSMEPSNVYVASNSTEMEIGSHDIVKNPSLICAPVMADSIDKMVIETSKAHELGADLVEIRLDWLKDFNPLEDLKTIIKKSPLPTLFTYRPKWEGGQYEGDENERRDVLRLAMELGADYIDVELQVASEFIKSIDGKKPGKFKVIVSSHNYQNTPSVEDLDGLVARIQQTGADIVKIATTAVDIADVARMFHITSKAQVPTIGLVMGERGLMSRILCSKFGGYLTFGTLDSSKVSAPGQPTIKDLLDLYNFRRIGPDTKVYGIIGKPVSHSKSPIVHNQAFKSVDFNGVYVHLLVDNLVSFLQAYSSSDFAGFSCTIPHKEAALQCCDEVDPLAKSIGAVNTILRRKSDGKLLGYNTDCIGSISAIEDGLRSSGDPSSVPSSSSPLASKTVVVIGAGGAGKALAYGAKEKGAKVVIANRTYERALELAEAIGGKALSLTDLDNYHPEDGMVLANTTSMGMQPNVEETPISKDALKHYALVFDAVATPRITRLLREAEESGAITVSGSEMFVRQAYEQFEIFTGLPAPKELYWQIMSKY,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,nad+,4.2164,0.6249418046599932,s^(-1) +fold1_WT_idx000145,kcat,DLKcat,MANEVIKCKAAVAWEAGKPLSIEEIEVAPPKAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKTILHYMGTSTFSEYTVVADISVAKIDPLAPLDKVCLLGCGISTGYGAAVNTAKLEPGSVCAVFGLGGVGLAVIMGCKVAGASRIIGVDINKDKFARAKEFGATECINPQDFSKPIQEVLIEMTDGGVDYSFECIGNVKVMRAALEACHKGWGVSVVVGVAASGEEIATRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTHNLSFDEINKAFELMHSGKSIRTVVKI,CCCCCCO,nad+,2.5002,0.39797475084092165,s^(-1) +fold1_MD_idx000145,kcat,DLKcat,MKQLTILGSTGSIGCSTLDVVRHNPEHFRVVALVAGKNVTRMVEQCLEFSPRYAVMDDEASAKLLKTMLQQQGSRTEVLSGQQAACDMAALEDVDQVMAAIVGAAGLLPTLAAIRAGKTILLANKESLVTCGRLFMDAVKQSKAQLLPVDSEHNAIFQSLPQPIQHNLGYADLEQNGVVSILLTGSGGPFRETPLRDLATMTPDQACRQPNWSMGRKISVDSATMMNKGLEYIEARWLFNASASQMEVLIHPQSVIHSMVRYQDGSVLAQLGEPDMRTPIAHTMAWPNRVNSGVKPLDFCKLSALTFAAPDYDRYPCLKLAMEAFEQGQAATTALNAANEITVAAFLAQQIRFTDIAALNLSVLEKMDMREPQCVDDVLSVDANAREVARKEVMRLAS,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,nad+,19.0099,1.278979832301402,s^(-1) +fold1_MD_idx000149,kcat,DLKcat,MKIIAYAVRDDERPFFDTWMKENPDVEVKLVPELLTEDNVDLAKGFDGADVYQQKDYTAEVLNKLADEGVKNISLRNVGVDNLDVPTVKARGLNISNVPAYSPNAIAELSVTQLMQLLRQTPLFNKKLAKQDFRWAPDIAKELNTMTVGVIGTGRIGRAAIDIFKGFGAKVIGYDVYRNAELEKEGMYVDTLDELYAQADVITLHVPALKDNYHMLNADAFSKMKDGAYILNFAKGTLIDSEDLIKALDSGKVAGAALDTYEYETKIFNKDLEGQTIDDKVFMNLFNRDNVLITPHTAFYTETAVHNMVHVSMNSNKQFIETGKADTQVKFD,O=C([O-])C(=O)CO,nad+,9.2967,0.9683288167127672,s^(-1) +fold1_MD_idx000156,kcat,DLKcat,MDVTAKYELIGLMAYPIRHSLSPEMQNKALEKAGLPFTYMAFEVDNDSFPGAIEGLKALKMRGTGVAMPNKQLACEYVDELTPAAKLVGAINTIVNDDGYLRGYNTDGTGHIRAIKESGFDIKGKTMVLLGAGGASTAIGAQGAIEGLKEIKLFNRRDEFFDKALAFAQRVNENTDCVVTVTDLADQQAFAEALASADILTNGTKVGMKPLENESLVNDISLLHPGLLVTECVYNPHMTKLLQQAQQAGCKTIDGYGMLLWQGAEQFTLWTGKDFPLEYVKQVMGFGA,O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1,nad+,142055.4434,5.152457880039163,s^(-1) +fold1_MD_idx000159,kcat,DLKcat,MDVTAKYELIGLMAYPIRHSLSPEMQNKALEKAGLPFTYMAFEVDNDSFPGAIEGLKALKMRGTGVSMPNKQLACEYVDELTPAAKLVGAINTIVNDDGYLRGYNTDGTGHIRAIKESGFDIKGKTMVLLGAGGASTAIGAQGAIEGLKEIKLFNRRDEFFDKALAFAQRVNENTDCVVTVTDLADQQAFAEALASADILTNGTKVGMKPLENESLVNDISLLHPGLLVTECVYNPHMTKLLQQAQQAGCKTIDGYGMLLWAGAEQFTLWTGKDFPLEYVKQVMGFGA,O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1,nad+,19899.4943,4.298842039951913,s^(-1) +fold1_WT_idx000160,kcat,DLKcat,MLYANPNTESSPVGFRKKYDNFI,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,nad+,3.994,0.6014080605346838,s^(-1) +fold1_WT_idx000161,kcat,DLKcat,MSIPETQKGVIFYESHGKLEYKDIPVPKPKANELLINVKYSGVCHTDLHAWHGDWPLPVKLPLVGGHEGAGVVVGMGENVKGWKIGDYAGIKWLNGSCMACEYCELGNESNCPHADLSGYTHDGSFQQYATADAVQAAHIPQGTDLAQVAPILCAGITVYKALKSANLMAGHWVAISGAAGGLGSLAVQYAKAMGYRVLGIDGGEGKEELFRSIGGEVFIDFTKEKDIVGAVLKATDGGAHGVINVSVSEAAIEASTRYVRANGTTVLVGMPAGAKCCSDVFNQVVKSISIVGSYVGNRADTREALDFFARGLVKSPIKVVGLSTLPEIYEKMEKGQIVGRYVVDTSK,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,nad+,261.0549,2.4167318493298775,s^(-1) +fold1_WT_idx000171,kcat,DLKcat,MELFLAGRRVLVTGAGKGIGRGTVQALHATGARVVAVSRTQADLDSLVRECPGIEPVCVDLGDWEATERALGSVGPVDLLVNNAAVALLQPFLEVTKEAFDRSFEVNLRAVIQVSQIVARGLIARGVPGAIVNVSSQCSQRAVTNHSVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTSMGQATWSDPHKAKTMLNRIPLGKFAEVEHVVNAILFLLSDRSGMTTGSTLPVEGGFWAC,CCC(=O)C(C)=O,nad+,0.5094,-0.2929410593724037,s^(-1) +fold1_WT_idx000173,kcat,DLKcat,MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAHVVAVSRTQADLDSLVSECPGVETVCVDLADWEATEQALSSVGPVDLLVNNAAVALLQPFLEVTKEAFDMSFNVNLRAVIQVSQIVARGMIARGAPGAIVNVSSQASQRALANHSVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTSMGRTNWSDPHKAKVMLDRIPLGKFAEVENVVDAILFLLSHRSNMTTGSTLPVDGGFLVT,CCCC(=O)C(C)=O,nad+,18.314,1.2627832098507639,s^(-1) +fold1_MD_idx000179,kcat,DLKcat,MLSRLRVVSTTCTLACRHLHIKEKGKPLMLNPRTNKGMAFTLQERQMLGLQGLLPPKIETQDIQALRFHRNLKKMTSPLEKYIYIMGIQERNEKLFYRILQDDIESLMPIVYTPTVGLACSQYGHIFRRPKGLFISISDRGHVRSIVDNWPENHVKAVVVTDGERILGLGDLGVYGMGIPVGKLCLYTACAGIRPDRCLPVCIDVGTDNIALLKDPFYMGLYQKRDRTQQYDDLIDEFMKAITDRYGRNTLIQFEDFGAHNAFRFLRKYREKYCTFNDDIQGTAAVALAGLLAAQKVISKPISEHKILFLGAGEAALGIANLIVMSMVENGLSEQEAQKKIWMFDKYGLLVKGRKAKIDSYQEPFTHSAPESIPDTFEDAVNILKPSTIIGVAGAGRLFTPDVIRAMASINERPVIFALSNPTAQAECTAEEAYTLTEGRCLFASGSPFGPVKLTDGRVFTPGQGNNVYIFPGVALAVILCNTRHISDSVFLEAAKALTSQLTDEELAQGRLYPPLANIQEVSINIAIKVTEYLYANKMAFRYPEPEDKAKYVKERTWRSEYDSLLPDVYEWPESASSPPVITE,O=C([O-])C[C@H](O)C(=O)[O-],nad+,41.6743,1.6198683137504208,s^(-1) +fold1_MD_idx000192,kcat,DLKcat,MLSRLRVVSTTCTLACRHLHIKEKGKPLMLNPRTNKGMAFTLQERQMLGLQGLLPPKIETQDIQALRFHRNLKKMTSPLEKYIYIMGIQERNEKLFYRILQDDIESLMPIVYTPTVGLACSQYGHIFRRPKGLFISISDRGHVRSIVDNWPENHVKAVVVTDGERILGLGDLGVYGMGIPVGKLCLYTACAGIRPDRCLPVCIDVGTDNIALLKDPFYMGLYQKRDRTQQYDDLIDEFMKAITDRYGRNTLIQFEDFGNHNAFRFLRKYREKYCTFNDDIQGTAAVALAGLLAAQKVISKPISEHKILFLGAGEAALGIANLIVMSMVENGLSEQEAQKKIWMFDKYGLLVKGRKAKIDSYQEPFTHSAPESIPDTFEDAVNILKPSTIIGVAGAGRLFTPDVIRAMASINERPVIFALSNPTAQAECTAEEAYTLTEGRCLFASGSPFGPVKLTDGRVFTPGQGNNVYIFPGVALAVILCNTRHISDSVFLEAAKALTSQLTDEELAQGRLYPPLANIQEVSINIAIKVTEYLYANKMAFAYPEPEDKAKYVKERTWRSEYDSLLPDVYEWPESASSPPVITE,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,nad+,82.6413,1.9171971402926125,s^(-1) +fold1_WT_idx000202,kcat,DLKcat,MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT,O=C(CO)CO,nad+,8.6699,0.9380140882837478,s^(-1) +fold1_MD_idx000215,kcat,DLKcat,MLSTRTAAVAASASPASPWKLGGRSEGGASCDGCRTYRNTLRRRAAPAKVRALPPRRVDAVAMVSNAETETEKEQEEAAAASEELPVMPWATSVASGYTLLRDPHHNKGLAFTEEERDGHYLRGLLPPAVLSQELQIKKFMNTLRQYQTPLQRYIAMMNLQETDERLFYKLLIDNVVELLPFVYTPTVGEACQKYGSIFGRPQGLYVSLKDKGKVLEVLRNWPHRNIQVICVTDGELILGLGDLGCQGMGIPVGKLALYTALGGVDPSVCLPITIDVGTNNEFLLNDEFYIGLRQKRATGEEYDELIEEFMSAVKQFYGEKVLIQFEDFANHNAFDLLEKYSKSHLVFNDDIQGTASVVLAGLLAALKMVGGTLAEQTYLFLGAGEAGTGIAELIALEISKQTNAPIEECRKKVWLVDSKGLIVDSRKGSLQPFKKPWAHEHEPLKTLYDAVQSIKPTVLIGTSGVGRTFTKEIIEAMSSFNERPIIFSLSNPTSHSECTAEQAYTWSQGRSIFASGSPFAPVEYEGKTFVPGQSNNAYIFPGLGLGLVISGAVRVHEDMLLAASKALADQATQDNFEKGSIFPPFTSIRKISAHIAAAVAGKAYELGLATRLPPPSDLVKYAENCMYTPVYRNYR,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,all-trans-retinal,2.1767,0.33779857726225004,s^(-1) +fold1_WT_idx000219,kcat,DLKcat,MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT,O=C[C@@H](O)[C@H](O)CO,9-cis-retinal,8.3274,0.9205094261474892,s^(-1) +fold1_WT_idx000229,kcat,DLKcat,MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT,O=C(CO)[C@H](O)[C@H](O)CO,nadh,16.5666,1.2192333863462421,s^(-1) +fold1_MD_idx000231,kcat,DLKcat,MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPDIAGQDKANPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTKDFESLMDGAKLLKCSEFGDAIIENM,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,nadh,2.8456,0.45417385217772394,s^(-1) +fold1_MD_idx000234,kcat,DLKcat,MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPDIAGQDKANPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTGDFEGLMDGAKLLKCSEFGDAIIENM,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,ethanol,3.0982,0.49110944960549596,s^(-1) +fold1_MD_idx000235,kcat,DLKcat,MAKIKVEGTVVELDGDEMTRVIWKDIKDRLILPYLDVNLDYYDLGIEHRDETDDQVTIDAAHAIQKHHVGVKCATITPDEARVKEFGLKKMWKSPNGTIRNILGGTIFREPIVMSNVPRLVPGWTKPIVVARHAFGDQYKATDFKVPGAGQLTVTFTPDDGSEPIQHVVYNYGEDGGVAQVQYNVNDSIRGFARACFNYGLMRHYPVYLSTKNTILKAYDGQFKDIFAEVFETEYKDRYAEAGLTYEHRLIDDMVASSLKWHGGYIWACKNYDGDVQSDSVAQGFGSLGLMTSVLMTPDGQTVEAEAAHGTVTDHYRRWQKGEKTSTNPIASIFAWTGGLKHRADLDGTPEVRHFAKTLEKVIVDTVEGGQMTKDLAMLIGPDEPWLDTDGFMNALDENLAKALAE,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,nad+,3.1663,0.5005520609281401,s^(-1) +fold1_WT_idx000237,kcat,DLKcat,MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAQVVAVSRTREDLDSLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVATLQPFLEVTKEACDTSFNVNFRAVVQVSQIVARGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTPMGRANWSDPHKAKVMLDRIPLGKFAEVENVVDTILFLLSNRSSMTTGSALPVDGGFLAT,O=C(CO)[C@H](O)[C@@H](O)CO,ethanol,17.5671,1.2447000735073632,s^(-1) +fold1_MD_idx000237,kcat,DLKcat,MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHMGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM,O=C(O)CC(C(=O)O)C(O)C(=O)O,ethanol,3.7271,0.5713710452533213,s^(-1) +fold1_MD_idx000240,kcat,DLKcat,MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIFAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM,O=C(O)CC[C@@H](O)C(=O)O,ethanol,0.0003,-3.522878745280338,s^(-1) +fold1_WT_idx000242,kcat,DLKcat,MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,ethanol,8.2256,0.9151675865229587,s^(-1) +fold1_WT_idx000244,kcat,DLKcat,MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVALLQPFLEVTKEACDTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT,OC[C@@H](O)C(O)[C@@H](O)CO,ethanol,10.2267,1.0097355161171704,s^(-1) +fold1_MD_idx000246,kcat,DLKcat,MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFCENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM,O=C(O)CCC(=O)C(=O)O,ethanol,0.5607,-0.2512694439015055,s^(-1) +fold1_MD_idx000250,kcat,DLKcat,MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGRQAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,ethanol,2.5707,0.41005139755045195,s^(-1) +fold1_MD_idx000257,kcat,DLKcat,MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIQNILGGTVFREAIICKNIPRLVSGWVKPIIIGRHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL,O=C(O)CCC(=O)C(=O)O,ethanol,0.8857,-0.052713355322201574,s^(-1) +fold1_MD_idx000260,kcat,DLKcat,MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGGHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL,O=C(O)CCC(=O)C(=O)O,ethanol,0.9375,-0.02802872360024354,s^(-1) +fold1_WT_idx000266,kcat,DLKcat,MWLYLAVFVGLYYLLHWYRERQVLSHLRDKYVFITGCDSGFGKLLARQLDARGLRVLAACLTEKGAEQLRGQTSDRLETVTLDVTKTESVAAAAQWVKECVRDKGLWGLVNNAGISLPTAPNELLTKQDFVTILDVNLLGVIDVTLSLLPLVRRARGRVVNVSSVMGRVSLFGGGYCISKYGVEAFSDSLRRELSYFGVKVAMIEPGYFKTAVTSKERFLKSFLEIWDRSSPEVKEAYGEKFVADYKKSAEQMEQKCTQDLSLVTNCMEHALIACHPRTRYSAGWDAKLLYLPMSYMPTFLVDAIMYWVSPSPAKAL,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,ethanol,2.0624,0.31437290000932777,s^(-1) +fold1_WT_idx000272,kcat,DLKcat,MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEATKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAVEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,ethanol,0.2669,-0.5736514262124923,s^(-1) +fold1_WT_idx000277,kcat,DLKcat,MSPSAVDDAPKATGAAISVKPNIGVFTNPKHDLWISEAEPSADAVKSGADLKPGEVTIAVRSTGICGSDVHFWHAGCIGPMIVEGDHILGHESAGEVIAVHPTVSSLQIGDRVAIEPNIICNACEPCLTGRYNGCEKVEFLSTPPVPGLLRRYVNHPAVWCHKIGNMSWENGALLEPLSVALAGMQRAKVQLGDPVLVCGAGPIGLVSMLCAAAAGACPLVITDISESRLAFAKEICPRVTTHRIEIGKSAEETAKSIVSSFGGVEPAVTLECTGVESSIAAAIWASKFGGKVFVIGVGKNEISIPFMRASVREVDIQLQYRYSNTWPRAIRLIESGVIDLSKFVTHRFPLEDAVKAFETSADPKSGAIKVMIQSLD,OCC1(O)OC[C@@H](O)[C@@H](O)[C@H]1O,1-octanol,0.0539,-1.2684112348132612,s^(-1) +fold1_WT_idx000280,kcat,DLKcat,MNILLFGKTGQVGWELQRSLAPVGNLIALDVHSKEFCGDFSNPKGVAETVRKLRPDVIVNAAAHTAVDKAESEPELAQLLNATSVEAIAKAANETGAWVVHYSTDYVFPGTGDIPWQETDATSPLNVYGKTKLAGEKALQDNCPKHLIFRTSWVYAGKGNNFAKTMLRLAKERQTLSVINDQYGAPTGAELLADCTAHAIRVALNKPEVAGLYHLVAGGTTTWHDYAALVFDEARKAGITLALTELNAVPTSAYPTPASRPGNSRLNTEKFQRNFDLILPQWELGVKRMLTEMFTTTTI,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,1-octanol,19.0931,1.2808764471779908,s^(-1) +fold1_MD_idx000285,kcat,DLKcat,MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRLLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,1-octanol,0.2358,-0.6274561992409297,s^(-1) +fold1_MD_idx000290,kcat,DLKcat,MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRNLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,1-octanol,0.5158,-0.28751866219808125,s^(-1) +fold1_MD_idx000296,kcat,DLKcat,MQFNVAIMTKRTFGVIGLAVMGENLALNVESRGFPIAVFNRTPNKTEKFMAERAVGKDIKAAYTVEEFVQLLERPRKILVMVKAGGPVDAVINELKPLLEEGDMIIDGGNSLYEDTERRTKDLEATGLGFVGMGVSGGEEGALLGPSLMPGGTPAAYKELEPILTKIAAQVEDPDNPACVTFIGPGGAGHYVKMVHNGIEYGDMQLIAEAYDILKNGLGLSNEQLHEVFGQWNQTDELNSFLIEISTDIFAKKDPETGGHLIDYILDAAGQKGTGRWTVMSGLELGVPIPTIYAAVNARVMSSLKEERVAASGQLSGPSKTFSGDVEAWIPKVRDALYCSKMCSYAQGMALIAKASQEFGYDVNLPEIARIWKGGCIIRAGFLDKIKKAFKDNPQLPNLLLAPEFKQSILDRQGPWREVLMLANEMGIAVPAFSSSLDYFDSYRRAVLPQNLTQAQRDYFGAHTYERTDKPRGEFFHTEWLD,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,4-oxoretinal,10.6899,1.0289736425659977,s^(-1) +fold1_MD_idx000307,kcat,DLKcat,MKSHIGLIGLAVMGQNLALNIARKGYKVSVYDIIAQRTEEFVKNRVTNEEIEPHYDIESFVKSLERPRKIILMVKAGKPVDDTISQLLPHLEPGDLIIDGGNSHYMDTERRFKELSEKGILFLGMGVSGGEYGALHGPSLMPGGSREAYNLVEEILLEIAAKTEDGPCCTYVGERSAGHFVKMVHNGIEYAIMQAIAEVYHIMRDVLSLSSEEMSSIFEEWNRGELSSFLVEITYKILRKKDEETGKPMVDVILDKAEQKGTGKWTSQAALDLGIPTPSINLAVVERVISHFKDIRTRLSKLYNKRRSATQGSEEFLRDLRNSLFFAMFMAFSQGMWLIAEASKEFGYGVSLSEVLRIWKGGCIIRAKLIDTLRRYISNENAYLLENEEVMNLLKGKIDSLKNILKASIENEIPVPVLSSSYNYFMSLTEERLPANLIQAQRDFFGAHTFERVDREGVFHINWEEGEIG,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,indole-3-ethanol,18.4159,1.2651929480338648,s^(-1) +fold1_WT_idx000319,kcat,DLKcat,MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAHVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,nad+,0.0209,-1.679853713888946,s^(-1) +fold1_MD_idx000322,kcat,DLKcat,MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKESIAEKDADWRKATENGFKVGTYEELIPQADLVINLTPDKVHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,nad+,0.838,-0.07675598136972352,s^(-1) +fold1_MD_idx000329,kcat,DLKcat,MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKEAIAEKQASWRKATENGFKVGTYEELIPQADLVINLTPDKQHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,nad+,0.8821,-0.05448217792216038,s^(-1) +fold1_MD_idx000334,kcat,DLKcat,MAKVSLEKDKIKFLLVEGVHQKALESLRAAGYTNIEFHKGALDDEQLKESIRDAHFIGLRSRTHLTEDVINAAEKLVAIGCFCIGTNQVDLDAAAKRGIPVFNAPFSNTRSVAELVIGELLLLLRGVPEANAKAHRGVWNALAAGSFEARGKKLGIIGYGHIGTQLGILAESLGMYVYFYDIENKLPLGNATQVQHLSDLLNMSDVVSLHVPENPSTKNMMGAKEISLMKPGSLLINASRGTVVDIPALCDALASKHLAGAAIDVFPTEPATNSDPFTSPLCEFDNVLLTPHIGGSTQEAQENIGLEVAGKLIKYSDNGSTLSAVNFPEVSLPLHGGRRLMHIHENRPGVLTALNKIFAEQGVNIAAQYLQTSAQMGYVVIDIEADEDVAEKALQAMKAIPGTIRARLLY,O=C(O)CCC(=O)C(=O)O,nad+,0.0308,-1.5114492834995557,s^(-1) +fold1_MD_idx000337,kcat,DLKcat,MAKVSLEKDKIKFLLVEGVHQKALESLRAAGYTNIEFHKGALDDEQLKESIRDAHFIGLRSRTHLTEDVINAAEKLVAIGCFCIGTNQVDLDAAAKRGIPVFNAPFSNTRSVAELVIGELLLLLRGVPEANAKAHRGVGNKLAAGSFEARGKKLGIIGYGHIGTQLGILAESLGMYVYFYDIENKLPLGNATQVQHLSDLLNMSDVVSLHVPENPSTKNMMGAKEISLMKPGSLLINASRGTVVDIPALCDALASKHLAGAAIDVFPTEPATNSDPFTSPLCEFDNVLLTPHIGGSTQEAQENIGLEVAGKLIKYSDNGSTLSAVNFPEVSLPLHGGRRLMHIHENRPGVLTALNKIFAEQGVNIAAQYLQTSAQMGYVVIDIEADEDVAEKALQAMKAIPGTIRARLLY,O=C(O)CCC(=O)C(=O)O,nad+,0.0441,-1.3555614105321614,s^(-1) +fold1_WT_idx000341,kcat,DLKcat,MALRWGIVSAGLISSDFTTVLRLLPRSEHQVVAVAARDLSRAKEFARKHDIPKAYGSYEELAKDPNVEVAYIGTQHPQHKATVLLCLAAGKAVLCEKPMGVNAAEVREMVAEARSRGLFLMEAIWTRFFPAVEALRSVLAQETLGDLRVVQANFGKSIANVPRSVDWAQAGGSLLDLGIYCLQFISMVYGGQKPEKISAVGRRYETGVDDTVSVLLQYPGGVQGSFTCSITSQLSNTVSVSGTKGMAQILDPCWCPTELVVKGEHKEFPLPSAPGEEFNYTNGMGMCYEAKHVRECLKKGLKESPMITLAESELLADILEEVRKAIGVTFPQDKC,OC1OC[C@H](O)[C@H](O)[C@H]1O,nad+,17.4557,1.241937269365706,s^(-1) +fold1_WT_idx000343,kcat,DLKcat,MALRWGIVSAGLISSDFTTVLRLLPRSEHQVVAVAARDLSRAKEFARKHDIPKAYGSYEELAKDPNVEVAYIGTQHPQHKATVLLCLAAGKAVLCEKPMGVNAAEVREMVAEARSRGLFLMEAIWTRFFPAVEALRSVLAQETLGDLRVVQANFGKSIANVPRSVDWAQAGGSLLDLGIYCLQFISMVYGGQKPEKISAVGRRYETGVDDTVSVLLQYPGGVQGSFTCSITSQLSNTVSVSGTKGMAQILDPCWCPTELVVKGEHKEFPLPSAPGEEFNYTNGMGMCYEAKHVRECLKKGLKESPMITLAESELLADILEEVRKAIGVTFPQDKC,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O,nad+,13.1314,1.1183110307248179,s^(-1) +fold1_MD_idx000343,kcat,DLKcat,MSKTQEFRPLTLPPKLSLSDFNEFIQDIIRIVGSENVEVISSKDQIVDGSYMKPTHTHDPHHVMDQDYFLASAIVAPRNVADVQSIVGLANKFSFPLWPISIGRNSGYGGAAPRVSGSVVLDMGKNMNRVLEVNVEGAYCVVEPGVTYHDLHNYLEANNLRDKLWLDVPDLGGGSVLGNAVERGVGYTPYGDHWMMHSGMEVVLANGELLRTGMGALPDPKRPETMGLKPEDQPWSKIAHLFPYGFGPYIDGLFSQSNMGIVTKIGIWLMPNPRGYQSYLITLPKDGDLKQAVDIIRPLRLGMALQNVPTIRHILLDAAVLGDKRSYSSRTEPLSDEELDKIAKQLNLGRWNFYGALYGPEPIRRVLWETIKDAFSAIPGVKFYFPEDTPENSVLRVRDKTMQGIPTYDELKWIDWLPNGAHLFFSPIAKVSGEDAMMQYAVTKKRCQEAGLDFIGTFTVGMREMHHIVCIVFNKKDLIQKRKVQWLMRTLIDDCAANGWGGYRTHLAFMDQIMETYNWNNSSFLRFNEVLKNAVDPNGIIAPGKSGVWPSQYSHVTWKL,COc1cc(C)ccc1O,nad+,0.1659,-0.7801536139756393,s^(-1) +fold1_WT_idx000346,kcat,DLKcat,MASGNPYTLKWGIMATGGIAETFCKDLLCNPAIRGADDVRHEIVAVASSSSSKRAEEFLQRIDGAFDAKTYGSYPELVADPNVDIVYVATPHSHHFQNTMLALEAGKNVLCEKAFTVTAAQARKLVETAKAKKLFLMEAVWTRYFPLSIKIRELIAAGEIGTVFRTIADLSINANSEQGQALKFADSHRMVNPDLAGGATLDLGVYPLTWVFQTLYHLQPEEDKEAPTVVASSNKYTTGADENTAIICSFPRHNSIGIASTTMRADTDPEKDTIPAVRIQGSKGEIQVFFPTYRPLKYKVVKTNGEAQTVDCPIPGDPARKGSGHGMFWEADECARCLRDGKLESATLPWKESIVIMETMEEALRQGGVTYPELITTDVYDPKSPLNTGNQ,OC1OC[C@@H](O)[C@H](O)[C@H]1O,nad+,9.505,0.977952121201462,s^(-1) +fold1_MD_idx000354,kcat,DLKcat,MSQNLFNVEDYRKLRQKRLPKMVYDYLEGGAEDEYGVKHNRDVFQQWRFKPKRLVDVSRRSLQAEVLGKRQSMPLLIGPTALNGALWPKGDLALARAATKAGIPFVLSTASNMSIEDLARQCDGDLWFQLYVIHREIAQGMVLKALHTGYTTLVLTTDVAVNGYRERDLHNRFKIPMSYSAKVVLDGCLHPRWSLDFVRHGMPQLANFVSSQTSSLEMQAALMSRQMDASFNWEALRWLRDLWPHKLLVKGLLSAEDADRCIAEGADGVILSNHGGRQLDCAISPMEVLAQSVAKTGKPVLIDSGFRRGSDIVKALALGAEAVLLGRATLYGLAARGETGVDEVLTLLKADIDRTLAQIGCPDITSLSPDYLQNEGVTNTAPVDHLIGKGTHA,O=O,nad+,0.5053,-0.2964507017617695,s^(-1) +fold1_MD_idx000372,kcat,DLKcat,MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDLMRPMDITDPHK,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,methanol,6.433,0.8084135514003681,s^(-1) +fold1_WT_idx000373,kcat,DLKcat,MPSNCRRFEGKVAIVTAATKGIGLAIAERLLDEGASVVIGSRNQKNVDEAIEYLKNKGLTKVAGIAGHIASTDDQKKLVDFTLQKFGKINILVNNHGINPAFGHILEVSDQVWDKLFEVNVKAGFQMTKLVHPHIAKEGGGAIIFNASYSAYKSPPGIAAYGVTKTTLVGLTRALAMGLAKDNIRVNGIAPGVIKTKMSQVLWDGGEDAEKELTDIQEIALGRLGVPDDCAGTVAYLASDDSSYITGEMIIIAGGVQARL,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,methanol,8.1872,0.9131353996280421,s^(-1) +fold1_MD_idx000375,kcat,DLKcat,MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHALEHEDYDMMRPMDITDPHK,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,methanol,12.5349,1.0981208736255936,s^(-1) +fold1_WT_idx000384,kcat,DLKcat,MGIMEAERKTTGWAARDPSGILSPYTYTLRETGPEDVNIRIICCGICHTDLHQTKNDLGMSNYPMVPGHEVVGEVVEVGSDVSKFTVGDIVGVGCLVGCCGGCSPCERDLEQYCPKKIWSYNDVYINGQPTQGGFAKATVVHQKFVVKIPEGMAVEQAAPLLCAGVTVYSPLSHFGLKQPGLRGGILGLGGVGHMGVKIAKAMGHHVTVISSSNKKREEALQDLGADDYVIGSDQAKMSELADSLDYVIDTVPVHHALEPYLSLLKLDGKLILMGVINNPLQFLTPLLMLGRKVITGSFIGSMKETEEMLEFCKEKGLSSIIEVVKMDYVNTAFERLEKNDVRYRFVVDVEGSNLDA,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,methanol,17.3508,1.2393195037710265,s^(-1) +fold1_MD_idx000385,kcat,DLKcat,MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEESEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGEFIQVGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPEYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTGAPKVGTTEIWSIINPGRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEEGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDRHK,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,glycol,8.8122,0.9450843452547976,s^(-1) +fold1_MD_idx000386,kcat,DLKcat,MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEESEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGEFIQVGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPEYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTGAPKVGTTEIWSIINPGRGIHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEEGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDRHK,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,glycol,8.7305,0.941039116674959,s^(-1) +fold1_WT_idx000386,kcat,DLKcat,MVDQNKAFGWAANDESGVLSPFHFSRRENGENDVTVKILFCGVCHSDLHTIKNHWGFSRYPIIPGHEIVGIATKVGKNVTKFKEGDRVGVGVIIGSCQSCESCNQDLENYCPKVVFTYNSRSSDGTSRNQGGYSDVIVVDHRFVLSIPDGLPSDSGAPLLCAGITVYSPMKYYGMTKESGKRLGVNGLGGLGHIAVKIGKAFGLRVTVISRSSEKEREAIDRLGADSFLVTTDSQKMKEAVGTMDFIIDTVSAEHALLPLFSLLKVNGKLVALGLPEKPLDLPIFSLVLGRKMVGGSQIGGMKETQEMLEFCAKHKIVSDIELIKMSDINSAMDRLAKSDVRYRFVIDVANSLLPESSAEILTEQVDHGVSITSRF,O=C/C=C/c1ccc(O)cc1,glycol,78.1644,1.893008998534868,s^(-1) +fold1_MD_idx000388,kcat,DLKcat,MNTDRRTLLKLTAGLLLSPLARGQASFPEPPVLKSREGLLEVRLKAAPTPVTVAGREARLWTYGGSFPGPTLRVRPGDTVRLELENLLPESTNLHWHGLPISPKVDDPFLEIPPRETWSYVFTVPQDLAGTFWYHPHLHGRVAPQLFAGLAGAIVVESPVDGIPELREAEEHLLVLKDLELASGRPAAHTPMDWINGKEGNLLLVNGASRPTLRASKATLRLRLLNASNARYYRLQLEGHPLYLIASDGGFLEEPYEVPELLLAPGERAEVLVRFQKEGAFRLLALPYDRGVHMMGGMEHMGHGGMAMGTSQRPQTLLTLVAPPRPKPLPLPKALAKLPALSPNQARVTRRITFTEDMMAGRFFINGKTFDHRRVDFRGRVGDLEVWELENQGDMDHPFHLHTHPFQVLSVNGKAFPYRALKDVVNLKAKEVVRLLVPLKDLPGKTVFHCHIVEHDDRGMMGVLEVG,COc1ccccc1O,glycol,0.18,-0.744727494896694,s^(-1) +fold1_MD_idx000390,kcat,DLKcat,MNTDRRTLLKLTAGLLLSPLARGQASFPEPPVLKSREGLLEVRLKAAPTPVTVAGREARLWTYGGSFPGPTLRVRPGDTVRLELENLLPESTNLHWHGLPISPKVEDPFLEIPPRETWSYVFTVPQDLAGTFWYHPHLHGRVAPQLFAGLAGAIVVESPVDGIPELREAEEHLLVLKDLELASGRPAAHTPMDWINGKEGNLLLVNGASRPTLRASKATLRLRLLNASNARYYRLQLEGHPLYLIASDGGFLEEPYEVPELLLAPGERAEVLVRFQKEGAFRLLALPYDRGVHMMGGMEHMGHGGMAMGTSQRPQTLLTLVAPPRPKPLPLPKALAKLPALSPNQARVTRRITFTEDMMAGRFFINGKTFDHRRVDFRGRVGDLEVWELENQGDMDHPFHLHTHPFQVLSVNGKAFPYRALKDVVNLKAKEVVRLLVPLKDLPGKTVFHCHIVEHEDRGMMGVLEVG,COc1ccccc1O,glycol,0.1932,-0.7139928779205255,s^(-1) +fold1_WT_idx000393,kcat,DLKcat,MGKVLEKEAFGLAAKDESGILSPFSFSRRATGEKDVRFKVLFCGICHTDLSMAKNEWGLTTYPLVPGHEIVGVVTEVGAKVKKFNAGDKVGVGYMAGSCRSCDSCNDGDENYCPKMILTSGAKNFDDTMTHGGYSDHMVCAEDFIIRIPDNLPLDGAAPLLCAGVTVYSPMKYHGLDKPGMHIGVVGLGGLGHVAVKFAKAMGTKVTVISTSERKRDEAVTRLGADAFLVSRDPKQMKDAMGTMDGIIDTVSATHPLLPLLGLLKNKGKLVMVGAPAEPLELPVFPLIFGRKMVVGSMVGGIKETQEMVDLAGKHNITADIELISADYVNTAMERLAKADVKYRFVIDVANTMKPTP,COc1cc(/C=C/C=O)ccc1O,glycol,4.3854,0.6420092122676165,s^(-1) +fold1_MD_idx000400,kcat,DLKcat,MNLEKFVDELPIPEVAEPVKKNPRQTYYEIAMEEVFLKVHSDLPPTKLWTYNGGLPGPTIKANRNEKVKVKWMNKLPLKHFLPVDHTIHAGHHDEPEVKTVVHLHGGVTPASSDGYPEAWFSRDFEATGPFFEREVYEYPNHQQACTLWYHDHAMALTRLNVYAGLAGFYLISDAFEKSLELPKDEYDIPLMIMDRTFQEDGALFYPSRPNNTPEDSDLPDPSIVPFFCGETILVNGKVWPYLEVEPRKYRFRILNASNTRTYELHLDNDATILQIGSDGGFLPRPVHHQSFSIAPAERFDVIIDFSAYENQTIVLKNKAGCGQEVNPETDANIMQFKVTRPLKGRAAKTLRPIFKPLPPLRPSRADNERTLTLTGTQDKYGRPIWLLDNQFWNDPVTENPRLGSVEVWNIVNPTRLTHPIHLHLVQFRVIDRRPFDTDIYQSTGEIVYTGPNEAPPLHEQGYKDTIQAHAGEVIRIIARFVPYSGRYVWHCHILEHEDYDMMRPMDIIQ,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,glycol,385.2345,2.5857251738021616,s^(-1) +fold1_MD_idx000407,kcat,DLKcat,MNTDRRTLLKLTAGLLLSPLARGQASFPEPPVLKSREGLLEVRLKAAPTPVTVAGREARLWTYGGSFPGPTLRVRPGDTVRLELENLLPESTNLHWHGLPISPKVDDPFLEIPPRETWSYVFTVPQDLAGTFWYHPHLHGRVAPQLFAGLAGAIVVESPVDGIPELREAEEHLLVLKDLELASGRPAAHTPMDWINGKEGNLLLVNGASRPTLRASKATLRLRLLNASNARYYRLQLEGHPLYLIASDGGFLEEPYEVPELLLAPGERAEVLVRFQKEGAFRLLALPYDRGVHMMGGMEHMGHGGMAMGTSQRPQTLLTLVAPPRPKPLPLPKALAKLPALSPNQARVTRRITFTEDMMAGRFFINGKTFDHRRVDFRGRVGDLEVWELENQGDMDHPFHLHTHPFQVLSVNGKAFPYRALKDVVNLKAKEVVRLLVPLKDLPGKTVFHCHIVEHEDRGAMGVLEVG,COc1ccccc1O,16-hydroxyhexadecanoic acid,0.179,-0.7471469690201069,s^(-1) +fold1_WT_idx000415,kcat,DLKcat,MNNFNLHTPTRILFGKGAIAGLREQIPHDARVLITYGGGSVKKTGVLDQVLDALKGMDVLEFGGIEPNPAYETLMNAVKLVREQKVTFLLAVGGGSVLDGTKFIAAAANYPENIDPWHILQTGGKEIKSAIPMGCVLTLPATGSESNAGAVISRKTTGDKQAFHSAHVQPVFAVLDPVYTYTLPPRQVANGVVDAFVHTVEQYVTKPVDAKIQDRFAEGILLTLIEDGPKALKEPENYDVRANVMWAATQALNGLIGAGVPQDWATHMLGHELTAMHGLDHAQTLAIVLPALWNEKRDTKRAKLLQYAERVWNITEGSDDERIDAAIAATRNFFEQLGVPTHLSDYGLDGSSIPALLKKLEEHGMTQLGENHDITLDVSRRIYEAAR,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,16-hydroxyhexadecanoic acid,0.0066,-2.1804560644581312,s^(-1) +fold1_WT_idx000421,kcat,DLKcat,MAASCVLLHTGQKMPLIGLGTWKSEPGQVKAAIKYALTVGYRHIDCAAIYGNELEIGEALQETVGPGKAVPREELFVTSKLWNTKHHPEDVEPALRKTLADLQLEYLDLYLMHWPYAFERGDNPFPKNADGTIRYDATHYKDTWKALEALVAKGLVRALGLSNFSSRQIDDVLSVASVRPAVLQVECHPYLAQNELIAHCQARGLEVTAYSPLGSSDRAWRDPNEPVLLEEPVVQALAEKYNRSPAQILLRWQVQRKVICIPKSVTPSRILQNIQVFDFTFSPEEMKQLDALNKNLRFIVPMLTVDGKRVPRDAGHPLYPFNDPY,O=Cc1ccc([N+](=O)[O-])cc1,16-hydroxyhexadecanoic acid,10.2673,1.0114562518478376,s^(-1) +fold1_WT_idx000430,kcat,DLKcat,MSTVSAYAATSATEPLTKTTITRRAVGPHDVAFDIHFAGICHSDIHTVKAEWGVPNYPVVPGHEIAGVVTEVGSEVTKYKVGDRVGVGCFVDSCRECDNCKAGLEQYCTGTGMVGTYNAIDRDGTPTHGGYSGAIVVDENYVLRIPDSLPLDAAAPLLCAGITTYSPLRHWNAGPGKKVAVIGLGGLGHVAVKLAKAMGADVTVLSQSLKKMEDGLRLGASAYYATSDPETFDKLAGSFDLILNTVSANLDLGAYLGLLKLDGALVELGLPEHPMEVPAFPLLAQRRNLTGSMIGGIPETQEMLDFCAEHDVRPEIEIITPDYINEAYERVLASDVRYRFVIDTASLRS,OC/C=C/c1ccccc1,16-hydroxyhexadecanoic acid,7.7034,0.8866824492415124,s^(-1) +fold1_WT_idx000431,kcat,DLKcat,MADYLISGGTSYVPDDGLTAQQLFNCGDGLTYNDFLILPGYIDFTADQVDLTSALTKKITLKTPLVSSPMDTVTEAGMAIAMALTGGIGFIHHNCTPEFQANEVRKVKKYEQGFITDPVVLSPKDRVRDVFEAKARHGFCGIPITDTGRMGSRLVGIISSRDIDFLKEEEHDCFLEEIMTKREDLVVAPAGITLKEANEILQRSKKGKLPIVNEDDELVAIIARTDLKKNRDYPLASKDAKKQLLCGAAIGTHEDDKYRLDLLAQAGVDVVVLDSSQGNSIFQINMIKYIKDKYPNLQVIGGNVVTAAQAKNLIDAGVDALRVGMGSGSICITQEVLACGRPQATAVYKVSEYARRFGVPVIADGGIQNVGHIAKALALGASTVMMGSLLAATTEAPGEYFFSDGIRLKKYRGMGSLDAMDKHLSSQNRYFSEADKIKVAQGVSGAVQDKGSIHKFVPYLIAGIQHSCQDIGAKSLTQVRAMMYSGELKFEKRTSSAQVEGGVHSLHSYEKRLF,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,16-hydroxyhexadecanoic acid,0.8168,-0.08788427092114619,s^(-1) +fold1_MD_idx000431,kcat,DLKcat,MGALDRRGFNRRVLLGGAAVATSLSLAPEARSDAGPAQAAPGGEVRRIKLYAERLADGQMGYGLEKGRATIPGPLIELNEGDTLHIEFENTMDVRASLHVHGLDYEVSSDGTTLNKSDVEPGGTRTYTWRTHAPGRRSDGTWRAGSAGYWHYHDHVVGTEHGTGGIRKGLYGPVIVRRKGDVLPDATHTIVFNDMLINNRPAHSGPNFEATVGDRVEFVMITHGEYYHTFHMHGHRWADNRTGMLTGPDDPSQVVDNKIVGPADSFGFQVIAGEGVGAGAWMYHCHVQSHSDMGAVGLFLVKKTDGTIPGYEPHEHSGQRAEHHH,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,16-hydroxyhexadecanoic acid,128.2461,2.1080441669672236,s^(-1) +fold1_WT_idx000434,kcat,DLKcat,MAAVRDYKTALEFAKSLPRLDGLSVQELMDSKTRGGLTYNDFLVLPGLVDFPSSEVSLQTKLTRNITLNTPFVSSPMDTVTESEMAIFMALLGGIGFIHHNCTPEDQADMVRRVKNYENGFINNPIVISPTTTVGEAKSMKERFGFSGFPVTEDGKRNGKLMGIVTSRDIQFVEDNSLLVQDVMTKNPVTGAQGITLSEGNEILKKIKKGKLLIVDDNGNLVSMLSRTDLMKNQNYPLASKSATTKQLLCGAAIGTIDADKERLRLLVEAGLDVVILDSSQGNSIFQLNMIKWIKETFPDLEIIAGNVATREQAANLIAAGADGLRIGMGSGSICITQEVMACGRPQGTAVYNVCEFANQFGIPCMADGGVQNIGHITKALALGSSTVMMGGMLAGTTESPGEYFYQDGKRLKAYRGMGSIDAMQKTGTKGNASTSRYFSESDSVLVAQGVSGAVVDKGSIKKFIPYLYNGLQHSCQDIGYKSLTLLKENVQSGKVRFEFRTASAQLEGGVHNLHSYEKRLHN,O,benzyl alcohol,1.6387,0.2144994537108812,s^(-1) +fold1_MD_idx000434,kcat,DLKcat,MGALDRRGFNRRVLLGGAAVATSLSLAPEARSDAGPAQAAPGGEVRRIKLYAERLADGQMGYGLEKGRATIPGPLIELNEGDTLHIEFENTMDVRASLHVHGLDYEVSSDGTTLNKSDVEPGGTRTYTWRTHAPGRRSDGTWRAGSAGYWHYHDHVVGTEHGTGGIRKGLYGPVIVRRKGDVLPDATHTIVFNDMLINNRPAHSGPNFEATVGDRVEFVMITHGEYYHTFHMHGHRWADNRTGMLTGPDDPSQVVDNKIVGPADSFGFQVIAGEGVGAGAWMYHCHVQSHSDGGLVGLFLVKKTDGTIPGYEPHEHSGQRAEHHH,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,benzyl alcohol,129.1077,2.1109521444181505,s^(-1) +fold1_WT_idx000438,kcat,DLKcat,MADGWDAEKIFNTTVFGFTYDDLILMPGHIDFGVNDVDLSTRITRNLHVRTPIVSSPMDTVTEHRMAIGCALMGGMGVIHNNMETARQVAEVQKVKRYENGFILDPFVLRPSDSVADVYRIKEKYGYSSVPITDTGMLGGKLLGIVTSRDIDFLTDVHTPLSEVMTSDLVVGHEPVQLAEANELLRESKKGKLPIVNDNFELVALISRNDLKKNREFPLASKDSNKQLLVGAAVSTKPHDIERAKALQEAGADVLVVDSSQGDSIYQVDLVKRLKAAFPELQIIGGNVVTARQAKSLIDAGVDGLRIGMGSGSICTTQVVCAVGRAQATAVYHVCKYAREHGDVPCIADGGIQNSGHVMKALALGANAVMMGSMLAGTEEAPGEYYFHNGVRVKTYRGMGSLDAMRAGTRRTASPPARGLRSPEASPSTAASSGGASRASALSEASPSAKSEASRTSTSTGSAARYFAENQTIRVAQGVSGCVVDKGTVMQLIPYVIQGVKHGMQDIGARTLRDLHAQLVGGELRFDVRSGAAQREGDVHDLHSFERKLYA,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,benzyl alcohol,0.8162,-0.08820340956274787,s^(-1) +fold1_WT_idx000441,kcat,DLKcat,MGTKNIGKGLTFEDILLVPNYSEVLPREVSLETKLTKNVSLKIPLISSAMDTVTEHLMAVGMARLGGIGIIHKNMDMESQVNEVLKVKNWISNLEKNESTPDQNLDKESTDGKDTKSNNNIDAYSNENLDNKGRLRVGAAIGVNEIERAKLLVEAGVDVIVLDSAHGHSLNIIRTLKEIKSKMNIDVIVGNVVTEEATKELIENGADGIKVGIGPGSICTTRIVAGVGVPQITAIEKCSSVASKFGIPIIADGGIRYSGDIGKALAVGASSVMIGSILAGTEESPGEKELIGDTVYKYYRGMGSVGAMKSGSGDRYFQEKRPENKMVPEGIEGRVKYKGEMEGVVYQLVGGLRSCMGYLGSASIEELWKKSSYVEITTSGLRESHVHDVEIVKEVMNYSK,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,benzyl alcohol,2.4579,0.3905642095790582,s^(-1) +fold1_WT_idx000443,kcat,DLKcat,MLRIAKEALTFDDVLLVPAHSTVLPNTADLSTQLTKTIRLNIPMLSAAMDTVTEARLAIALAQEGGIGFIHKNMSIERQAEEVRRVKKHESGVVTDPQTVLPTTTLREVKELTERNGFAGYPVVTEENELVGIITGRDVRFVTDLNQPVSVYMTPKERLVTVREGEAREVVLAKMHEKRVEKALVVDDEFHLIGMITVKDFQKAERKPNACKDEQGRLRVGAAVGAGAGNEERVDALVAAGVDVLLIDSSHGHSEGVLQRIRETRAKYPDLQIIGGNVATAAGARALAEAGCSAVKVGIGPGSICTTRIVTGVGVPQITAVADAVEALEGTGIPVIADGGIRFSGDIAKAIAAGASAVMVGSMLAGTEESPGEIELYQGRSYKSYRGMGSLGAMSKGSSDRYFQSDNAADKLVPEGIEGRVAYKGRLKEIIHQQMGGLRSCMGLTGCGTIDELRTKAEFVRISGAGIQESHVHDVTITKESPNYRLGS,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,benzyl alcohol,3.7573,0.5748758725036359,s^(-1) +fold1_WT_idx000458,kcat,DLKcat,MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY,C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,methanol,0.2046,-0.6890943706238586,s^(-1) +fold1_MD_idx000460,kcat,DLKcat,MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGLTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVFHYPNQQRGAILWYHDHAHALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTTNEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDPHK,[Cu+2],ethanol,,,s^(-1) +fold1_MD_idx000463,kcat,DLKcat,MKVIVLGSSHGGYEAVEELLNLHPDAEIQWYEKGDFISFLSCGMQLYLEGKVKDVNSVRYMTGEKMESRGVNVFSNTEITAIQPKEHQVTVKDLVSGEERVENYDKLIISPGAVPFELDIPGKDLDNIYLMRGRQWAIKLKQKTVDPEVNNVVVIGSGYIGIEAAEAFAKAGKKVTVIDILDRPLGVYLDKEFTDVLTEEMEANNITIATGETVERYEGDGRVQKIVTDKNAYDADLVVVAVGVRPNTAWLKGTLELHPNGLIKTDEYMRTSEPDVFAVGDATLIKYNPADTEVNIALATNAMKQGRFAVKNLEEPVKPFPGVQGSSGLAVFDYKFASTGINEVMAQKLGKETKAVTVVEDYLMDFNPDKQKAWFKLVYDPETTQILGAQLMSKADLTANINAISLAIQAKMTIEDLAYADFFFQPAFDKPWNIINTAALEAVKQER,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,ethanol,0.8698,-0.060580596670682836,s^(-1) +fold1_WT_idx000464,kcat,DLKcat,MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY,C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,ethanol,0.2407,-0.6185239097249701,s^(-1) +fold1_WT_idx000467,kcat,DLKcat,MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY,CC1(C)[C@H]2CC[C@]1(C)C(=O)C2=O,ethanol,1.2883,0.1100170067921121,s^(-1) +fold1_WT_idx000473,kcat,DLKcat,MASHLELNNGTKMPTLGLGTWKSPPGQVTEAVKVAIDMGYRHIDCAQVYQNEKEVGVALQEKLKEQVVKRQDLFIVSKLWCTFHDQSMVKGACQKTLSDLQLDYLDLYLIHWPTGFKPGPDYFPLDASGNVIPSDTDFVDTWTAMEQLVDEGLVKAIGVSNFNPLQIERILNKPGLKYKPAVNQIECHPYLTQEKLIEYCHCKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKEIAAKYNKTTAQVLIRFPIQRNLVVIPKSVTPARIAENFKVFDFELSNEDMATLLSYNRNWRVCALMSCAKHKDYPFHAEV,O=CC(O)CO,ethanol,3.5229,0.5469003156011766,s^(-1) +fold1_WT_idx000475,kcat,DLKcat,MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,ethanol,2.2781,0.3575727840516776,s^(-1) +fold1_MD_idx000475,kcat,DLKcat,MGFSPLISCSAMGALILSCLLLQASNSNAQLRPDFYFLTCPSVFNIIGDIIVDELRTDPRIAASLLRLHFHDCFVRGCDASILLDNSTSFRTEKDAAPNANSARGFGVIDRMKTSLERACPRTVSCADVLTIASQISVLLSGGPWWPVPLGRRDSVEAFFDLANTALPSPFFTLAQLKKAFADVGLNRPSDLVALSGGHTFGRAQCQFVTPRLYNFNGTNRPDPTLDPTYLVQLRALCPQNGNGTVLVNFDVVTPNTFDRQYYTNLRNGKGLIQSDQELFSTPGADTIPLVNLYSSNTFAFFGAFVDAMIRMGNLRPLTGTQGEIRQNCRVVNSRIRGMENDDGVVSSI,OO,ethanol,104.795,2.0203405619968344,s^(-1) +fold1_MD_idx000476,kcat,DLKcat,MPVDKNLRDLEPGIHTDLEGRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQAQTSELWLKLLAHELRAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVLETLTPSEYMGFRDVLGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAGQARLREVLEAPSLYEEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPVFERIYENTDRYWREYSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTGGSSGVGFLQQALALTFFPELFDVRTSVGVDNRPPQGSADAGKR,N[C@@H](Cc1c[nH]c2ccc(F)cc12)C(=O)O,ethanol,0.6466,-0.18936429972446275,s^(-1) +fold1_MD_idx000479,kcat,DLKcat,MPVDKNLRDLEPGIHTDLEGRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQSQTSELWLKLLAHELRAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVLETLTPSEYMGFRDVLGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAGQARLREVLEAPSLYEEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPVFERIYENTDRYWREYSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTGGSSGVGFLQQALALTFFPELFDVRTSVGVDNRPPQGSADAGKR,NC(Cc1c[nH]c2cc(F)ccc12)C(=O)O,ethanol,4.0949,0.6122433004850886,s^(-1) +fold1_MD_idx000480,kcat,DLKcat,MPVDKNLRDLEPGIHTDLEGRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQSQTSELWLKLLAHELRAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVLETLTPSEYMGFRDVLGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAGQARLREVLEAPSLYEEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPVFERIYENTDRYWREYSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTGGSSGVGFLQQALALTFFPELFDVRTSVGVDNRPPQGSADAGKR,N[C@@H](Cc1c[nH]c2ccc(F)cc12)C(=O)O,ethanol,0.6541,-0.18435585086803466,s^(-1) +fold1_WT_idx000483,kcat,DLKcat,MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF,O=C[C@H](O)CO,ethanol,3.633,0.5602653978627147,s^(-1) +fold1_MD_idx000491,kcat,DLKcat,MKKGVLRPGHIQLRVLNLESALAHYRDLLGLIEVDRDDFGRVYLKAWTEVDKFSLVLREADEPGMDFMGFKVVDEDALRQLERDLMAYGCAVEQLPAGELNSCGRRVRFQAPSGHHFELYADKEYTGKWGVNEVNPEAWPRDLKGMAAVRFDHALMYGDELPATYDLFTKVLGFYLAEQVLDENGTRVAQFLSLSTKAHDVAFIHHPEKGRLHHVSFHLETWEDVLRAADLISMTDTSIDIGPTRHGLTHGKTIFFFDPSGNRNEVFCGGDYNYPDHKPVTWTTDQLGKAIFYHDRILNERFMTVLT,Oc1ccccc1O,1-octanol,3.1043,0.49196368489569525,s^(-1) +fold1_WT_idx000498,kcat,DLKcat,MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF,O=CC=O,12-hydroxydodecanoic acid,1.689,0.22762964957100867,s^(-1) +fold1_WT_idx000502,kcat,DLKcat,MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF,O=CC(=O)c1ccc(Cl)cc1,nadh,0.4373,-0.359220522655143,s^(-1) +fold1_MD_idx000511,kcat,DLKcat,MYDHFNSPSIDILYDYGPFLKKCEMTGGIGSYSAGTPTPRVAIVGAGISGLVAATELLRAGVKDVVLYESRDRIGGRVWSQVFDQTRPRYIAEMGAMAFPPSATGLFHYLKKFGISTSTTFPDPGVVDTELHYRGKRYHWPAGKKPPELFRRVYEGWQSLLSEGYLLEGGSLVAPLDITAMLKSGRLEEAAIAWQGWLNVFRDCSFYNAIVCIFTGRHPPGGDRWARPEDFELFGSLGIGSGGFLPVFQAGFTEILRMVINGYQSDQRLIPDGISSLAARLADQSFDGKALRDRVCFSRVGRISREAEKIIIQTEAGEQRVFDRVIVTSSNRAMQMIHCLTDSESFLSRDVARAVRETHLTGSSKLFILTRTKFWIKNKLPTTIQSDGLVRGVYCLDYQPDEPEGHGVVLLSYTWEDDAQKMLAMPDKKTRCQVLVDDLAAIHPTFASYLLPVDGDYERYVLHHDWLTDPHSAGAFKLNYPGEDVYSQRLFFQPMTANSPNKDTGLYLAGCSCSFAGGWIEGAVQTALNSACAVLRSTGGQLSKGNPLDCINASYRY,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,trans-4-methylcyclohexanol,0.5304,-0.2753964846032833,s^(-1) +fold1_MD_idx000515,kcat,DLKcat,MSERLSITPLGPYIGAQISGADLTRPLSDNQFEQLYHAVLRHQVVFLRDQAITPQQQRALAQRFGELHIHPVYPHAEGVDEIIVLDTHNDNPPDNDNWHTDVTFIETPPAGAILAAKELPSTGGDTLWTSGIAAYEALSVPFRQLLSGLRAEHDFRKSFPEYKYRKTEEEHQRWREAVAKNPPLLHPVVRTHPVSGKQALFVNEGFTTRIVDVSEKESEALLSFLFAHITKPEFQVRWRWQPNDIAIFDNRVTQHYANADYLPQRRIMHRATILGDKPFYRAG,NCCS(=O)(=O)O,2-butanol,3.5008,0.544167300317318,s^(-1) +fold1_MD_idx000516,kcat,DLKcat,MSERLSITPLGPYIGAQISGADLTRPLSDNQFEQLYHAVLRHQVVFLRDQAITPQQQRALAQRFGELHIHPVYPHAEGVDEIIVLDTHNDNPPDNDNWHTDVTFIETPPAGAILAAKELPSTGGDTLWTSGIAAYEALSVPFRQLLSGLRAEHDFRKAFPEYKYRKTEEEHQRWREAVAKNPPLLHPVVRTHPVSGKQALFVNEGFTTRIVDVSEKESEALLSFLFAHITKPEFQVRWRWQPNDIAIWDNRVTQHYANADYLPQRRIMHRATILGDKPFYRAG,CCCCCS(=O)(=O)[O-],2-pentanol,3.2493,0.5117898105539032,s^(-1) +fold1_WT_idx000519,kcat,DLKcat,MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF,CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C=O)C(C)(C)CCC1,heptan-2-ol,0.0884,-1.0535477349869269,s^(-1) +fold1_MD_idx000524,kcat,DLKcat,MGKKVAIIGAGVSGLASIRSCLEEGLEPTCFEKSNDIGGLWKFSDHAEEGRASIYKSVFSNSSKEMMCFPDFPFPDDFPNFMHNSKIQEYIIAFAKEKNLLKYIQFKTFVSSVNKHPDFATTGQWDVTTERDGKKESAVFDAVMVCSGHHVYLNLPKESFPGLNHFKGKCFHSRDYKEPGVFNGKRVLVVGLGNSGCDIATELSRTAEQVMISSRSGSWVMSRVWDNGYPWDMLLVTRFGTFLKNNLPTAISDWLYVKQMNARFKHENYGLMPLNGVLRKEPVFNDELPASILCGIVSVKPNVKEFTETSAIFEDGTIFEGIDCVIFATGYSFAYPFLDESIIKSRNNEIILFKGVFPPLLEKSTIAVIGFVQSLGAAIPTVDLQSRWAAQVIKGTCTLPSMEDMMNDINEKMEKKRKWFGKSETIQTDYIVYMDELSSFIGAKPNIPWLFLTDPKLAMEVYFGPCSPYQFRLVGPGQWPGARNAILTQWDRSLKPMQTRVVGRLQKPCFFFHWLKLFAIPILLIAVFLVLT,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,amp,0.6879,-0.16247469055039873,s^(-1) +fold1_MD_idx000529,kcat,DLKcat,MGKKVAIIGAGVSGLASIRSCLEEGLEPTCFEKSNDIGGLWKFSDHAEEGRASIYKSVFSNSSKEMMCFPDFPFPDDFPNFMHNSKIQEYIIAFAKEKNLLKYIQFKTFVSSVNKHPDFATTGQWDVTTERDGKKESAVFDAVMVCSGHHVYPNLPKESFPGLNHFKGKCFHSRDYKEPGVFNGKRVLVVGLGNSGCDIATELSRTAEQVMISSRSGSWVMSRVWDNGYPWDMLLVTRFGTFLKNNLPTAISDWLYVKQMNARFKHENYGLMPLNGVLRKEPVFNDELPASILCGIVSVKPNVKEFTETSAIFEDGTIFEGIDCVIFATGYSFAYPFLDESIIKSRNNEIILFKGVFPPLLEKSTIAVIGFVQSLGAAIPTVDLQSRWAAQVIKGTCTLPSMEDMMNDINEKMEKNRKWFGKSETIQTDYIVYMDELSSFIGAKPNIPWLFLTDPKLAMEVYFGPCSPYQFRLVGPGQWPGARNAILTQWDRSLKPMQTRVVGRLQKPCFFFHWLKLFAIPILLIAVFLVLT,CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1,nad+,1.4882,0.17266130020153478,s^(-1) +fold1_WT_idx000546,kcat,DLKcat,MDSKHQCVKLNDGHFMPVLGFGTYAPPEVPRSKALEVTKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSTFHRPELVRPALENSLKKAQLDYVDLYLIHSPMSLKPGEELSPTDENGKVIFDIVDLCTTWEAMEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNRSKLLDFCKSKDIVLVAYSALGSQRDKRWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTAEDMKAIDGLDRNLHYFNSDSFASHPNYPYSDEY,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,1-pentanol,0.2216,-0.6544302439436078,s^(-1) +fold1_MD_idx000554,kcat,DLKcat,MLASGMLLVALLVCLTVMVLMSVWQQRKSKGKLPPGPTPLPFIGNYLQLNTEQMYNSLMKISERYGPVFTIHLGPRRVVVLCGHDAVREALVDQAEEFSGRGEQATFDWVFKGYGVVFSNGERAKQLRRFSIATLRDFGVGKRGIEERIQEEAGFLIDALRGTGGANIDPTFFLSRTVSNVISSIVFGDRFDYKDKEFLSLLRMMLGIFQFTSTSTGQLYEMFSSVMKHLPGPQQQAFQCLQGLEDFIAKKVEHNQRTLDPNSPRDFIDSFLIRMQEEEKNPNTEFYLKNLVMTTLQLFIGGTETVSTTLRYGFLLLMKHPEVEAKVHEEIDRVIGKNRQPKFEDRAKMPYMEAVIHEIQRFGDVVPMSLARRVKKDTKFRDFFLPKGTEVYPMLGSVLRDPSFFSNPQDFNPQHFLNEKGQFKKSDAFVPFSIGKRNCFGEGLARMELFLFFTTVMQNFRLKSSQSPKDIDVSPKHVGFATIPRNYTMSFLPR,Clc1cccc2[nH]ccc12,"1,6-hexanediol",0.1745,-0.7582045687048014,s^(-1) +fold1_WT_idx000565,kcat,DLKcat,METYAVFGNPIAHSKSPFIHQQFAQQLNIEHPYGRVLAPINDFINTLNAFFSAGGKGANVTVPFKEEAFARADELTERAALAGAVNTLMRLEDGRLLGDNTDGVGLLSDLERLSFIRPGLRILLIGAGGASRGVLLPLLSLDCAVTITNRTVSRAEELAKLFAHTGSIQALSMDELEGHEFDLIINATSSGISGDIPAIPSSLIHPGIYCYDMFYQKGKTPFLAWCEQRGSKRNADGLGMLVAQAAHAFLLWHGVLPDVEPVIKQLQEELSA,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,nadh,84.0858,1.9247226604550036,s^(-1) +fold1_MD_idx000578,kcat,DLKcat,MQFFSLVSIFLFLSFLFLLRKWKNSNSQSKKLPPGPWKIPILGSMLHMIGGEPHHVLRDLAKKYGPLMHLQLGEISAVVVTSRDMAKEVLKTHDVVFASRPKIVAMDIICYNQSDIAFSPYGDHWRQMRKICVMELLNAKNVRSFSSIRRDEVVRLIDSIRSDSSSGELVNFTQRIIWFASSMTCRSAFGQVLKGQDIFAKKIREVIGLAEGFDVVDIFPTYKFLHVLSGMKRKLLNAHLKVDAIVEDVINEHKKNLAAGKSNGALGGEDLIDVLLRLMNDTSLQFPITNDNIKAVIVDMFAAGTETSSTTTVWAMAEMMKNPSVFTKAQAEVREAFRDKVSFDENDVEELKYLKLVIKETLRLHPPCPLLVPRECREDTDINGYTIPAKTKVMVNVWALGRDPKYWDDAESFKPERFEQCSVDFFGNNFEFLPFGGGRRICPGMSFGLANLYLPLAQLLYHFDWKLPTGIMPRDLDLTELSGITIARKGGLYLNATPYQPSRE,C=C(C)[C@@H]1CC=C2CCC[C@@H](C)[C@@]2(C)C1,nadp+,0.3837,-0.41600820080168366,s^(-1) +fold1_WT_idx000579,kcat,DLKcat,VLVGSGMIGGVMATLIVQKNLGDVVMFDIVKNMPYGKALDTSHMNVMAYSNCKVTGSNSYEDLKGADVVIVTAGFTKVPGKSDKEWNRDDLLPLNNKIMIEIGGHVKNYCPNAFIIVVTNPVDVMVQLLHKHSGVPKNKIVGLGGVLDTSRLKYYISQKLNVCPRDVNALIVAAHGNKMVPLKRYITVGGIPLQEFINNKKITDAELDAIFDRTVNTALEIVNLHASPYVAPAAAIIEMAESYIKDLKKVLICSTLLEGQYGHSDIFGGTPLVLGANGVEQVIELQLNSEEKKKFDEAI,CC(=O)C(=O)[O-],nadp+,117.6788,2.0706982311331767,s^(-1) +fold1_WT_idx000580,kcat,DLKcat,VLVGSGMIGGVMATLIVQKNLGDVVMFDVVKNMPQGKALDTSHSNVMAYSNCKVTGSNSYDDLKGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNLCPNAFIIVVTNPVDVMVQLLFEHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNALIVGAHGNKMVLLKRYITVGGIPLQEFINNKKITDEEVEGIFDRTVNTALEIVNLLASPYVAPAAAIIEMAESYLKDIKKVLVCSTLLEGQYGHSNIFGGTPLVIGGTGVEQVIELQLNAEEKTKFDEAV,CC(=O)Oc1c(-c2c(C)cc3c(C(C)C)c(O)c(O)c(C#N)c3c2OC(C)=O)c(C)cc2c(C(C)C)c(O)c(O)c(C#N)c12,dimethylglyoxal,41.9305,1.622530041176434,s^(-1) +fold1_MD_idx000584,kcat,DLKcat,MQFFSLVSIFLFLSFLFLLRKWKNSNSQSKKLPPGPWKLPLLGSMLHMVGGLPHHVLRDLAKKYGPLMHLQLGEVSAVVVTSPDMAKEVLKTHDIAFASRPKLLAPEIVCYNRSDIAFCPYGDYWRQMRKICVLEVLSAKNVRSFSSIRRDEVLRLVNFVRSSTSEPVNFTERLFLFTSSMTCRSAFGKVFKEQETFIQLIKEVIGLAGGFDVADIFPSLKFLHVLTGMEGKIMKAHHKVDAIVEDVINEHKKNLAMGKTNGALGGEDLIDVLLRLMNDGGLQFPITNDNIKAIIFDMFAAGTETSSSTLVWAMVQMMRNPTILAKAQAEVREAFKGKETFDENDVEELKYLKLVIKETLRLHPPVPLLVPRECREETEINGYTIPVKTKVMVNVWALGRDPKYWDDADNFKPERFEQCSVDFIGNNFEYLPFGGGRRICPGISFGLANVYLPLAQLLYHFDWKLPTGMEPKDLDLTELIGVTIARKSDLMLVATPYQPSRE,C=C(C)[C@@H]1CC=C2CCC[C@@H](C)[C@@]2(C)C1,"2,3-pentanedione",3.075,0.48784512011143555,s^(-1) +fold1_WT_idx000587,kcat,DLKcat,MAPKAKIVLVGSGMIGGVMATLIVQKNLGDVVLFDIVKNMPHGKALDTSHTNVMAYSNCKVSGSNTYDDLAGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKKNCPNAFIIVVTNPVDVMVQLLHQHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNAHIVGAHGNKMVLLKRYITVGGIPLQEFINNKLISDAELEAIFDRTVNTALEIVNLHASPYVAPAAAIIEMAESYLKDLKKVLICSTLLEGQYGHSDIFGGTPVVLGANGVEQVIELQLNSEEKAKFDEAIAETKRMKALA,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,"2,3-hexanedione",173.9058,2.2403140665684975,s^(-1) +fold1_MD_idx000591,kcat,DLKcat,MAAVVLENGVLSRKLSDFGQETSYIEDNSNQNGAISLIFSLKEEVGALAKVLRLFEENDINLTHIESRPSRLNKDEYEFFTYLDKRTKPVLGSIIKSLRNDIGATVHELSRDKEKNTVPWFPRTIQELDRFANQILSYGAELDADHPGFKDPVYRARRKQFADIAYNYRHGQPIPRVEYTEEEKQTWGTVFRTLKALYKTHACYEHNHIFPLLEKYCGFREDNIPQLEDVSQFLQTCTGFRLRPVAGLLSSRDFLGGLAFRVFHCTQYIRHGSKPMYTPEPDICHELLGHVPLFSDRSFAQFSQEIGLASLGAPDEYIEKLATIYWFTVEFGLCKEGDSIKAYGAGLLSSFGELQYCLSDKPKLLPLELEKTACQEYSDTEFQPLYYVAESFSDAKEKVRTFAATIPRPFSVRYDPYTQRVEVLDNTQQLKILADSINSEVGILCNALQKIKS,N[C@@H](Cc1ccccc1)C(=O)O,"3,4-hexanedione",2.4751,0.3935927501669012,s^(-1) +fold1_MD_idx000596,kcat,DLKcat,MPTPSAPSPQPKGFRRAVSEQDAKQAEAVTSPRFIGRRQSLIEDARKEREAAAAAAAAAVASSEPGNPLEAVVFEERDGNAVLNLLFSLRGTKPSSLSRAVKVFETFEAKIHHLETRPAQRPLAGSPHLEYFVRFEVPSGDLAALLSSVRRVSDDVRSAREDKVPWFPRKVSELDKCHHLVTKFDPDLDLDHPGFSDQVYRQRRKLIAEIAFQYKHGEPIPHVEYTAEEIATWKEVYVTLKGLYATHACREHLEGFQLLERYCGYREDSIPQLEDVSRFLKERTGFQLRPVAGLLSARDFLASLAFRVFQCTQYIRHASSPMHSPEPDCCHELLGHVPMLADRTFAQFSQDIGLASLGASDEEIEKLSTVFWFTVEFGLCKQNGELKAYGAGLLSSYGELLHSLSEEPEVRAFDPDTAAVQPYQDQTYQPVYFVSESFNDAKDKLRNYASRIQRPFSVKFDPYTLAIDVLDSPHTIQRSLEGVQDELHTLAHALSAIS,N[C@@H](Cc1ccccc1)C(=O)O,"1-phenyl-1,2-propanedione",3.5493,0.5501427090794014,s^(-1) +fold1_MD_idx000597,kcat,DLKcat,MPTPSAPSPQPKGFRRAVSEQDAKQAEAVTSPRFIGRRQSLIEDARKEREAAAAAAAAAVASSEPGNPLEAVVFEERDGNAVLNLLFSLRGTKPSSLSRAVKVFETFEAKIHHLETRPAQRPLAGSPHLEYFVRFEVPSGDLAALLSSVRRVSDDVRSAREDKVPWFPRKVSELDKCHHLVTKFDPDLDLDHPGFSDQVYRQRRKLIAEIAFQYKHGEPIPHVEYTAEEIATWKEVYVTLKGLYATHACREHLEGFQLLERYCGYREDSIPQLEDVSRFLKERTGFQLRPVAGLLSARDFLASLAFRVFHCTQYIRHASSPMHSPEPDCCHELLGHVPMLADRTFAQFSQDIGLASLGASDEEIEKLSTVYWFTVEFGLCKQNGELKAYGAGLLSSYGELLHSLSEEPEVRAFDPDTAAVQPYQDQTYQPVYFVSESFNDAKDKLRNYASRIQRPFSVKFDPYTLAIDVLDSPHTIQRSLEGVQDELHTLAHALSAIS,N[C@@H](Cc1ccc(O)cc1)C(=O)O,propioin,0.3647,-0.4380642366862187,s^(-1) +fold1_MD_idx000599,kcat,DLKcat,MAAVVLENGVLSRKLSDFGQETSYIEDNSNQNGAISLIFSLKEEVGALAKVLRLFEENDINLTHIESRPSRLNKDEYEFFTYLDKRTKPVLGSIIKSLRNDIGATVHELSRDKEKNTVPWFPRTIQELDRFANQILSYGAELDADHPGFKDPVYRARRKQFADIAYNYRHGQPIPRVEYTEEEKQTWGTVFRTLKALYKTHACYEHNHIFPLLEKYCGFREDNIPQLEDVSQFLQTCTGFRLRPVAGLLSSRDFLGGLAFRVFQCTQYIRHGSKPMHTPEPDICHELLGHVPLFSDRSFAQFSQEIGLASLGAPDEYIEKLATIYWFTVEFGLCKEGDSIKAYGAGLLSSFGELQYCLSDKPKLLPLELEKTACQEYSDTEFQPLYYVAESFSDAKEKVRTFAATIPRPFSVRYDPYTQRVEVLDNTQQLKILADSINSEVGILCNALQKIKS,N[C@@H](Cc1ccc(O)cc1)C(=O)O,acetoin,0.1211,-0.9168558568569478,s^(-1) +fold1_WT_idx000602,kcat,DLKcat,MKNNGGARVVVIGAGFVGASYVFALMNQGIADEIVLIDANESKAIGDAMDFNHGKVFAPKPVDIWHGDYDDCRDADLVVICAGANQKPGETRLDLVDKNIAIFRSIVESVMASGFQGLFLVATNPVDILTYATWKFSGLPHERVIGSGTILDTARFRFLLGEYFSVAPQNVHAYIIGEHGDTELPVWSQAYIGVMPIRKLVESKGEEAQKDLERIFVNVRDAAYQIIEKKGATYYGIAMGLARVTRAILHNENAILTVSAYLDGLYGERDVYIGVPAVINRNGIREVIEIELNDDEKNRFHHSAATLKSVLARAFTR,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,acetoin,9.2336,0.9653710569645875,s^(-1) +fold1_WT_idx000614,kcat,DLKcat,MKVFNKKVAIIGTGFVGTSIAYSMINQGIANELILVDIDKAKSEGEAIDLLDGVSWGQENVNVWAGDYQDCQDADIVVITAGANQKPGQSRLDLVSINAEIMKTIVNNIMKSGFDGILVIASNPVDVLTYVAWQASGLPVSRVIGTGTTLDTTRFRKELSQRLAIDPRNVHGYIIGEHGDSEVAVWSHTMIGTKPILEIVDTTERLTSDDLPIISDKVKNTAYEIIDRKQATYYGIGMSTARIVKAILNNEQAILPVSAYLDGQYGQQDVFTGIPAVVGNQGVTDIIELNLNAAEKELFQKSVTQLKQVMASLQPNA,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,nadh,7.949,0.9003124969837266,s^(-1) +fold1_MD_idx000622,kcat,DLKcat,MSRQSISLRFPLLLLLLSPSPVFSADPGAPAPVNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPEIWTWLRTTLRPSPSFIHFLLTHGRWLWDFVNATFIRDTLMRLVLTVRSNLIPSPPTYNIAHDYISWESFSNVSYYTRILPSVPRDCPTPMDTKGKKQLPDAEFLSRRFLLRRKFIPDPQSTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDNLERQYQLRLFKDGKLKYQMLNGEVYPPSVEEAPVLMHYPRGIPPQSQMAVGQEVFGALPGLMLYATIWLREHNRVCDLLKAEHPTWGDEQLFQTARLILIGETIKIVIEEYVQQLSGYFLQLKFDPELLFGAQFQYRNRIAMEFNQLYHWHPLMPDSFRVGPQDYSYEQFLANTSMLVDYGVEALVDAFSRQPAGRIGGGRNIDHHILHVAVDVIKESRVLRLQPFNEYRKRFGMKPYTSFQELTGEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEMGAPFSLKGLLGNPICSPEYWKASTFGGEVGFNLVKTATLKKLVCLNTKTCPYVSFHVPDPRQEDRPGVERPPTEL,CCCCCC(/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)OO,dihydroxyacetone,453.1033,2.6561972252040618,s^(-1) +fold1_WT_idx000622,kcat,DLKcat,MTGTVSRRKKIAMIGSGMIGGTMGYLCVLRELADVVLFDVVTGMPEGKALDDSQATSIADTNVSVTSANQYEKIAGSDVVIITAGLTKVPGKSDKEWSRNDLLPFNAKIIREVAQGVKKYCPLAFVIVVTNPLDCMVKCFHEASGLPKNMVCGMANVLDSARFRRFIADQLEISPRDIQATVIGTHGDHMLPLARYVTVSGFPLREFIKKGKMTEAKLAEIVERTKKAGGEIVRLLGQGSAYYAPALSAITMAQAFLKDEKRVLPCSVYCQGEYGLHDMFIGLPAVIGGGGIEQVIELELTHEEQECFRKSVDDVVELNKSLAALG,CC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,dihydroxyacetone,94.5772,1.975786452388758,s^(-1) +fold1_WT_idx000624,kcat,DLKcat,MAPKAKIVLVGSGMIGGVMATLIVQKNLGDVVLFDIVKNMPHGKALDTSHTNVMAYSNCKVSGSNTYDDLAGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKKNCPNAFIIVVTNPVDVMVQLLHQHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNAHIVGAHGNKMVLLKRYITVGGIPLQEFINNKLISDAELEAIFDRTVNTALEIVNLHASPYVAPAAAIIEMAESYLKDLKKVLICSTLLEGQYGHSDIFGGTPVVLGANGVEQVIELQLNSEEKAKFDEAIAETKRMKALA,O=C([O-])C(=O)CO,glyceraldehyde,188.1126,2.2744178860724613,s^(-1) +fold1_WT_idx000629,kcat,DLKcat,MATLKEKLIAPVAEEEATVPNNKITVVGVGQVGMACAISILGKSLADELALVDVLEDKLKGEMMDLQHGSLFLQTPKIVADKDYSVTANSKIVVVTAGVRQQEGESRLNLVQRNVNVFKFIIPQIVKYSPDCIIIVVSNPVDILTYVTWKLSGLPKHRVIGSGCNLDSARFRYLMAEKLGIHPSSCHGWILGEHGDSSVAVWSGVNVAGVSLQELNPEMGTDNDSENWKEVHKMVVESAYEVIKLKGYTNWAIGLSVADLIESMLKNLSRIHPVSTMVKGMYGIENEVFLSLPCILNARGLTSVINQKLKDDEVAQLKKSADTLWDIQKDLKDL,C[C@H](O)C(=O)[O-],l-erythrulose,116.4833,2.066263665810729,s^(-1) +fold1_MD_idx000631,kcat,DLKcat,MSRQSISLRFPLLLLLLSPSPVFSADPGAPAPVNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPEIWTWLRTTLRPSPSFIHFLLTHGRWLWDFVNATFIRDTLMRLVLTVRSNLIPSPPTYNIAHDYISWESFSNVSYYTRILPSVPRDCPTPMDTKGKKQLPDAEFLSRRFLLRRKFIPDPQSTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDNLERQYQLRLFKDGKLKYQMLNGEVYPPSVEEAPVLMHYPRGIPPQSQMAVGQEVFGLLPGLMLYATIWLREHNRVCDLLKAEHPTWGDEQLFQTARLILIGETIKIVIEEYVQQLSGYFLQLKFDPELLFGAQFQYRNRIAMEFNQLYHWHPLMPDSFRVGPQDYSYEQFLANTSMLVDYGVEALVDAFSRQPAGRIGGGRNIDHHILHVAVDVIKESRVLRLQPFNEYRKRFGMKPYTSFQELTGEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEMGAPFSLKGLLGNPICSPEYWKASTFGGEVGFNLVKTATLKKLVCLNTKTCPYVSFHVPDPRQEDRPGVERPPTEL,COc1ccccc1O,d-erythrose,2.8928,0.46131840879526925,s^(-1) +fold1_WT_idx000637,kcat,DLKcat,MTKIFAYAIREDEKPFLKEWEDAHKDVEVEYTDKLLTPETVALAKGADGVVVYQQLDYTAETLQALADNGITKMSLRNVGVDNIDMAKAKELGFQITNVPVYSPNAIAEHAAIQAARILRQDKAMDEKVARHDLRWAPTIGREVRDQVVGVIGTGHIGQVFMQIMEGFGAKVIAYDIFRNPELEKKGYYVDSLDDLYKQADVISLHVPDVPANVHMINDESIAKMKQDVVIVNVSRGPLVDTDAVIRGLDSGKIFGYAMDVYEGEVGIFNEDWEGKEFPDARLADLIARPNVLVTPHTAFYTTHAVRNMVVKAFDNNLELVEGKEAETPVKVG,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,d-threose,136.3426,2.134631571567135,s^(-1) +fold1_WT_idx000638,kcat,DLKcat,MKIIAYAVRDDERPFFDTWMKENPDVEVKLVPELLTEDNVDLAKGFDGADVYQQKDYTAEVLNKLADEGVKNISLRNVGVDNLDVPTVKARGLNISNVPAYSPNAIAELSVTQLMQLLRQTPLFNKKLAKQDFRWAPDIAKELNTMTVGVIGTGRIGRAAIDIFKGFGAKVIGYDVYRNAELEKEGMYVDTLDELYAQADVITLHVPALKDNYHMLNADAFSKMKDGAYILNFARGTLIDSEDLIKALDSGKVAGAALDTYEYETKIFNKDLEGQTIDDKVFMNLFNRDNVLITPHTAFYTETAVHNMVHVSMNSNKQFIETGKADTQVKFD,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,d-threose,20.8091,1.3182532972473737,s^(-1) +fold1_WT_idx000644,kcat,DLKcat,MTKVFAYAIRKDEEPFLNEWKEAHKDIDVDYTDKLLTPETAKLAKGADGVVVYQQLDYTADTLQALADAGVTKMSLRNVGVDNIDMDKAKELGFQITNVPVYSPNAIAEHAAIQAARVLRQDKRMDEKMAKRDLRWAPTIGREVRDQVVGVVGTGHIGQVFMRIMEGFGAKVIAYDIFKNPELEKKGYYVDSLDDLYKQADVISLHVPDVPANVHMINDKSIAEMKDGVVIVNCSRGRLVDTDAVIRGLDSGKIFGFVMDTYEDEVGVFNKDWEGKEFPDKRLADLIDRPNVLVTPHTAFYTTHAVRNMVVKAFNNNLKLINGEKPDSPVALNKNKF,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,l-threose,105.1553,2.0218311667298705,s^(-1) +fold1_MD_idx000646,kcat,DLKcat,MKNVGFIGWRGMVGSVLMQRMVEERDFDAIRPVFFSTSDLGQAAPSFGGTTGTLQDAFDLEALKALDIIVTCQGGDYTNEIYPKLRESGWQGYWIDAASSLRMKDDAIIILDPVNQDVITDGLNNGIRTFVGGNCTVSLMLMSLGGLFANDLVDWVSVATYQAASGGGARHMRELLTQMGHLYGHVADELATPSSAILDIERKVTTLTRSGELPVDNFGVPLAGSLIPWIDKQLDNGQSREEWKGQAETNKILNTSSVIPVDGLCVRVGALRCHSQAFTIKLKKDVSIPTVEELLAAHNPWAKVVPNDREITMRELTPAAVTGTLTTPVGRLRKLNMGPEFLSAFTVGDQLLWGAAEPLRRMLRQLA,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,l-threose,62.0138,1.7924883442878823,s^(-1) +fold1_WT_idx000649,kcat,DLKcat,MDVTAKYELIGLMAYPIRHSLSPEMQNKALEKAGLPFTYMAFEVDNDSFPGAIEGLKALKMRGTGVSMPNKQLACEYVDELTPAAKLVGAINTIVNDDGYLRGYNTDGTGHIRAIKESGFDIKGKTMVLLGAGGASTAIGAQGAIEGLKEIKLFNRRDEFFDKALAFAQRVNENTDCVVTVTDLADQQAFAEALASADILTNGTKVGMKPLENESLVNDISLLHPGLLVTECVYNPHMTKLLQQAQQAGCKTIDGYGMLLWQGAEQFTLWTGKDFPLEYVKQVMGFGA,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,d-ribulose,38076.3123,4.58065488022416,s^(-1) +fold1_MD_idx000655,kcat,DLKcat,MLPKLVITHRVHDEILQLLAPHCELMTNQTDSTLTREEILRRCRDAQAMMAFMPDRVDADFLQACPELRVVGCALKGFDNFDVDACTARGVWLTFVPDLLTVPTAELAIGLAVGLGRHLRAADAFVRSGEFQGWQPQFYGTGLDNATVGILGMGAIGLAMADRLQGWGATLQYHERKALDTQTEQRLGLRQVACSELFASSDFILLALPLNADTQHLVNAELLALVRPGALLVNPCRGSVVDEAAVLAALERGQLGGYAADVFEMEDWARADRPRLIDPALLAHPNTLFTPHIGSAVRAVRLEIERCAAQNIIQVLAGARPINAANRLPKAEPAAC,O=P(=O)[O-],d-xylulose,2.086,0.31931430409051204,s^(-1) +fold1_WT_idx000655,kcat,DLKcat,MNRWGLIGASTIAREWVIGAIRATGGEVVSMMSTSAERGAAYATENGIGKSVTSVEELVGDPDVDAVYVSTTNELHREQTLAAIRAGKHVLCEKPLAMTLEDAREMVVAAREAGVVLGTNHHLRNAAAHRAMRDAIAEGRIGRPIAARVFHAVYLPPHLQGWRLERPEAGGGVILDITVHDADTLRFVLNDDPAEAVAISHSAGMGKEGVEDGVMGGVRFQSGVIAQFHDAFTTKFAETGFEVHGTEGSLIGRNVMTQKPVGTVTLRNAEGESQLPLDPANLYETALAAFHSAIEGHGQPSATGEDGVWSLATGLAVVKAAATGQAAEIETGL,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,d-xylulose,102.5775,2.011052110313325,s^(-1) +fold1_MD_idx000680,kcat,DLKcat,MDLSAASHRIPLSDGNSIPIIGLGTYSEPKSTPKGACATSVKVAIDTGYRHIDGAYIYQNEHEVGEAIREKIAEGKVRREDIFYCGKLWATNHVPEMVRPTLERTLRVLQLDYVDLYIIEVPMAFKPGDEIYPRDENGKWLYHKSNLCATWEAMEACKDAGLVKSLGVSNFNRRQLELILNKPGLKHKPVSNQVECHPYFTQPKLLKFCQQHDIVITAYSPLGTSRNPIWVNVSSPPLLKDALLNSLGKRYNKTAAQIVLRFNIQRGVVVIPKSFNLERIKENFQIFDFSLTEEEMKDIEALNKNVRFFELLMWRDHPEYPFHDEY,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,nadp+,0.1927,-0.715118285344547,s^(-1) +fold1_MD_idx000684,kcat,DLKcat,MNKISQRLLFLFLHFYTIVCFIQNNTQKTFHNVLHNEQIRGKEKAFYRKEKRENIFIGNKMKHLNNMNNTHNNNHYMEKEEQDASNIYKIKEENKNEDICFIAGIGDTNGYGWGIAKELSKRNVKIIFGIWPPVYNIFMKNYKNGKFDNDMIIDKDKKMNILDMLPFDASFDTANDIDEETKNNKRYNMLQNYTIEDVANLIHQKYGKINMLVHSLADAKEVQKDLLNTSRKGYLDALSKSSYSLISLCKYFVNIMKPQSSIISLTYHASQKVVPGYGGGMSSAKAALESDTRVLAYHLGRNYNIRINTISAGPLKSRAATAINKLNNTYENNTNQNKNRNSHDVHNIMNNSGEKEEKKNSASQNYTFIDYAIEYSEKYAPLRQKLLSTDIGSVASFLLSRESRAITGQTIYVDNGLNIMFLPDDIYRNENE,C/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,xylitol,0.837,-0.07727454200674003,s^(-1) +fold1_MD_idx000687,kcat,DLKcat,MNKISQRLLFLFLHFYTIVCFIQNNTQKTFHNVLHNEQIRGKEKAFYRKEKRENIFIGNKMKHLNNMNNTHNNNHYMEKEEQDASNIYKIKEENKNEDICFIAGIGDTNGYGWGIAKELSKRNVKIIFGIWPPVYNIFMKNYKNGKFDNDMIIDKDKKMNILDMLPFDASFDTANDIDEETKNNKRYNMLQNYTIEDVANLIHQKYGKINMLVHSLANAKEVQKDLLNTSRKGYLDALSKSSYSLISLCKYFVNIMKPQSSIISLTYHASQKVVPGYGGGMSSAKAALESDTRVLAYHLGRNYNIRINTISAGPLKSRAATAINKLNNTYENNTNQNKNRNSHDVHNIMNNSGEKEEKKNSASQNYTIIDYAIEYSEKYAPLRQKLLSTDIGSVASFLLSRESRAITGQTIYVDNGLNIMFLPDDIYRNENE,C/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,nad+,0.845,-0.07314329105030767,s^(-1) +fold1_WT_idx000690,kcat,DLKcat,MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAHVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,nadp+,0.0051,-2.2924298239020637,s^(-1) +fold1_WT_idx000692,kcat,DLKcat,MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEATKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAVEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,l-erythrulose,0.0455,-1.3419886033428876,s^(-1) +fold1_MD_idx000693,kcat,DLKcat,ADNLAEFHVQNQECDSCHTPDGELSNDSLTYENTQCVSCHGTLEEVAETTKHEHYNAHASHFPGEVACTSCHSAHEKSMVYCDSCHSFDFNMPYAKKWQRDEPTIAELAKDKSERQAALASAPHDTVDVVVVGSGGAGFSAAISATDSGAKVILIEKEPVIGGNAKLAAGGMNAAWTDQQKAKKITDSPELMFEDTMKGGQNINDPALVKVLSSHSKDSVDWMTAMGADLTDVGMMGGASVNRAHRPTGGAGVGAHVVQVLYDNAVKRNIDLRMNTRGIEVLKDDKGTVKGILVKGMYKGYYWVKADAVILATGGFAKNNERVAKLDPSLKGFISTNQPGAVGDGLDVAENAGGALKDMQYIQAHPTLSVKGGVMVTEAVRGNGAILVNREGKRFVNEITTRDKASAAILAQTGKSAYLIFDDSVRKSLSKIDKYIGLGVAPTADSLVKLGKMEGIDGKALTETVARYNSLVSSGKDTDFERPNLPRALNEGNYYAIEVTPGVHYTMGGVMIDTKAEVMNAKKQVIPGLYGAGEVTGGVHGANRLGGNAISDIITFGRLAGEEAAKYSKKN,O=C([O-])/C=C/C(=O)[O-],d-erythrose,106.3841,2.0268767238400174,s^(-1) +fold1_WT_idx000696,kcat,DLKcat,MNSPQNVSTKKVTVTGAAGQISYSLLWRIANGEVFGTDTPVELKLLEIPQALGGAEGVAMELLDSAFPLLRNITITADANEAFDGANAAFLVGAKPRGKGEERADLLANNGKIFGPQGKAINDNAADDIRVLVVGNPANTNALIASAAAPDVPASRFNAMMRLDHNRAISQLATKLGRGSAEFNNIVVWGNHSATQFPDITYATVGGEKVTDLVDHDWYVEEFIPRVANRGAEIIEVRGKSSAASAASSAIDHMRDWVQGTEAWSSAAIPSTGAYGIPEGIFVGLPTVSRNGEWEIVEGLEISDFQRARIDANAQELQAEREAVRDLL,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,l-ribulose,128.4491,2.108731065656448,s^(-1) +fold1_WT_idx000697,kcat,DLKcat,MNSPQNVSTKKVTVTGAAGQISYSLLWRIANGEVFGTDTPVELKLLEIPQALGGAEGVAMELLDSAFPLLRNITITADANEAFDGANAAFLVGAKPRGKGEERADLLANNGKIFGPQGKAINDNAADDIRVLVVGNPANTNALIASAAAPDVPASRFNAMMRLDHNRAISQLATKLGRGSAEFNNIVVWGNHSATQFPDITYATVGGEKVTDLVDHDWYVEEFIPRVANRGAEIIEVRGKSSAASAASSAIDHMRDWVQGTEAWSSAAIPSTGAYGIPEGIFVGLPTVSRNGEWEIVEGLEISDFQRARIDANAQELQAEREAVRDLL,O=C([O-])C[C@H](O)C(=O)[O-],"1,4-dibromo-2,3-butanedione",106.5347,2.0274910872488077,s^(-1) +fold1_WT_idx000703,kcat,DLKcat,MFATRQAFNLFQKRAFSASARQSSKVAILGAAGGIGQPLSLLMKLNPRVTELALYDIRGGPGVAADLSHINTNSTVTGYQPTPEGLRDALKGSEIVLIPAGVPRKRGMTRDDLFNTNASIVRDLAKAAADACPNANILVISNPVNSTVPIVAEVFKSKGVYNPKRLFGVTTLDVVRASRFISEVKNTDPANEEVTVVGGHSGVTIVPLISQSNHPDIEGETRDKLVNRIQFGGDEGVKAKDGAGSAALSMAFAGARSPSLCSSGQGVKGVVKPSFVDSPLYKDQGIDFFASRVELGPNGAEKVLPVGKVSPYEEKLLEAAFADLKKNIQKGIDFVKNNP,O=C([O-])C[C@H](O)C(=O)[O-],retinol,4989.0642,3.698019092539371,s^(-1) +fold1_WT_idx000723,kcat,DLKcat,MSDQVSLGVVGIGKIARDQHLPAIDAEPGFKLTACASRHAEVTGVRNYRDLRALLAAERELDAVSLCAPPQVRYAQARAALEAGKHVMLEKPPGATLGEVAVLEALARERGLTLFATWHSRCASAVEPAREWLATRAIRAVQVRWKEDVRRWHPGQQWIWEPGGLGVFDPGINALSIVTRILPRELVLREATLIVPSDVQTPIAAELDCADTDGVPVRAEFDWRHGPVEQWEIAVDTADGVLAISRGGAQLSIAGEPVELGPEREYPALYAHFHALIARGESDVDVRPLRLVADAFLFGRRVQTDAFGR,OC1OC[C@H](O)[C@H](O)[C@H]1O,nadh,23.515,1.3713449830820983,s^(-1) +fold1_WT_idx000725,kcat,DLKcat,MSDQVSLGVVGIGKIARDQHLPAIDAEPGFKLTACASRHAEVTGVRNYRDLRALLAAERELDAVSLCAPPQVRYAQARAALEAGKHVMLEKPPGATLGEVAVLEALARERGLTLFATWHSRCASAVEPAREWLATRAIRAVQVRWKEDVRRWHPGQQWIWEPGGLGVFDPGINALSIVTRILPRELVLREATLIVPSDVQTPIAAELDCADTDGVPVRAEFDWRHGPVEQWEIAVDTADGVLAISRGGAQLSIAGEPVELGPEREYPALYAHFHALIARGESDVDVRPLRLVADAFLFGRRVQTDAFGR,OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@H]1O,nad+,21.7039,1.3365377797607163,s^(-1) +fold1_MD_idx000726,kcat,DLKcat,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTATDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGVIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,CSCC[C@H](N)C(=O)O,nad+,4.885,0.6888645680547919,s^(-1) +fold1_MD_idx000737,kcat,DLKcat,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFILGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,N[C@@H](Cc1ccccc1)C(=O)O,quercetin,7.9214,0.8988019440317332,s^(-1) +fold1_MD_idx000738,kcat,DLKcat,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFIAGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,N[C@@H](Cc1ccc(O)cc1)C(=O)O,nad+,7.5281,0.8766853794361692,s^(-1) +fold1_MD_idx000743,kcat,DLKcat,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFIVGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,CC(C)C[C@H](N)C(=O)O,d-mannitol,1.6658,0.22162285774878968,s^(-1) +fold1_MD_idx000748,kcat,DLKcat,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFIAGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,CSCC[C@H](N)C(=O)O,d-allitol,3.3983,0.5312617154963909,s^(-1) +fold1_WT_idx000751,kcat,DLKcat,MGSTPTDLPGEDVADNRSGVGGGISDVYGEDSATLDQLVTPWVTSVASGYTLMRDPRYNKGLAFTDKERDAHYLTGLLPPVILSQDVQERKVMHNLRQYTVPLQRYMALMDLQERNERLFYKLLIDNVEELLPVVYTPTVGEACQKYGSIFRKPQGLYISLNEKGKILEVLKNWPQRGIQVIVVTDGERILGLGDLGCQGMGIPVGKLSLYTALGGIRPSACLPITIDVGTNNEKLLNDEFYIGLKQRRATGQEYAEFLHEFMCAVKQNYGEKVLVQFEDFANHNAFDLLSKYSDSHLVFNDDIQGTASVVLAGLIAAQKVLGKKLADHTFLFLGAGEAGTGIAELIALKISKETGAPITETRKKIWLVDSKGLIVSSRKESLQHFKQPWAHEHKPVKDLIGAVNAIKPTVLIGTSGVGQTFTKEVVEAMATNNEKPLILALSNPTSQAECTAEQAYTWTKGRAIFGSGSPFDPVVYDGKTYLPGQANNCYIFPGLGLGLIMSGAIRVRDDMLLAASEALAAQVTEEHYANGLIYPPFSNIREISANIAACVAAKTYDLGLASNLPRAKDLVKFAESSMYSPVYRNYR,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,d-altritol,203.1363,2.307787537787052,s^(-1) +fold1_MD_idx000755,kcat,DLKcat,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFILGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,CCC(C)C(=O)C(=O)[O-],d-mannitol,12.3148,1.0904273630202947,s^(-1) +fold1_WT_idx000766,kcat,DLKcat,MNKNKNIGIILAGGVGSRMGLGYPKQFSKIAGKTALEHTLAIFQEHKEIDEIIIVSERTSYRRIEDIVSKLDFSKVNRIIFGGKERSDSTLSAITALQDEPENTKLIIHDAVRPLLATEIISECIAKLDKYNAVDVAIPAVDTIVHVNNDTQEIIKIPKRAEYYQGQTPQAFKLGTLKKAYDIYTQGGIEGTCDCSIVLKTLPEERVGIVSGSETNIKLTRPVDLFIADKLFQSRSHFSLRNITSIDRLYDMKDQVLVVIGGSYGIGAHIIDIAKKFGIKTYSLSRSNGVDVGDVKSIEKAFAEIYAKEHKIDHIVNTAAVLNHKTLVSMSYEEILTSINVNYTGMINAVITAYPYLKQTHGSFLGFTSSSYTRGRPFYAIYSSAKAAVVNLTQAISEEWLPDNIKINCVNPERTKTPMRTKAFGIEPEGTLLDAKTVAFASLVVLASRETGNIIDVVLKDEEYITNILADLYK,O=C(CO)[C@H](O)[C@H](O)CO,1-(4-hydroxyphenyl)-2-aminoethanol,1.3071,0.11630881465541631,s^(-1) +fold1_MD_idx000771,kcat,DLKcat,MSLVEKTSIIKDFTLFEKMSEHEQVVFCNDPATGLRAIIAIHDTTLGPALGGCRMQPYNSVEEALEDALRLSKGMTYKCAASDVDFGGGKAVIIGDPQKDKSPELFRAFGQFVDSLGGRFYTGTDMGTNMEDFIHAMKETNCINGVPEAYGGGGDSSIPTAMGVLYGIKATNKMLFGKDDLGGVTYAIQGLGKVGYKVAEGLLEEGAHLFVTDINEQTLEAIQEKAKTTSGSVTVVASDEIYSQEADVFVPCAFGGVVNDETMKQFKVKAIAGSANNQLLTEDHGRHLADKGILYAPDYIVNSGGLIQVADELYEVNKERVLAKTKHIYDAILEVYQQAELDQITTMEAANRMCEQRMAARGRRNSFFTSSVKPKWDIRN,N[C@@H](Cc1ccc(O)cc1)C(=O)O,prostaglandin e2,150.75,2.178257320812189,s^(-1) +fold1_WT_idx000776,kcat,DLKcat,MALKVATVAGSAAKAVLGPALLCRPWEVLGAHEVPSRNIFSEQTIPPSAKYGGRHTVTMIPGDGIGPELMLHVKSVFRHACVPVDFEEVHVSSNADEEDIRNAIMAIRRNRVALKGNIETNHNLPPSHKSRNNILRTSLDLYANVIHCKSLPGVVTRHKDIDILIVRENTEGEYSSLEHESVAGVVESLKIITKAKSLRIAEYAFKLAQESGRKKVTAVHKANIMKLGDGLFLQCCREVAARYPQITFENMIVDNTTMQLVSRPQQFDVMVMPNLYGNIVNNVCAGLVGGPGLVAGANYGHVYAVFETATRNTGKSIANKNIANPTATLLASCMMLDHLKLHSYATSIRKAVLASMDNENMHTPDIGGQGTTSEAIQDVIRHIRVINGRAVEA,O=C(O)CC(C(=O)O)C(O)C(=O)O,nad+,11.22,1.0499928569201427,s^(-1) +fold1_MD_idx000783,kcat,DLKcat,MDQTCSLESFLNHVQKRDPHQTEFAQAVREVMTTLWPFLEQNPRYRHMSLLERLVEPERVIQFRVVWLDDKNQVQVNRAWRVQFNSAIGPYKGGMRFHPSVNLSILKFLGFEQTFKNALTTLPMGGGKGGSDFDPKGKSEGEVMRFCQALMTELYRHLGPDTDVPAGDIGVGGREVGFMAGMMRKLSNNSSCVFTGKGLSFGGSLIRPEATGYGLVYFTEAMLKRHGLGFEGMRVAVSGSGNVAQYAIEKAMAFGARVVTASDSSGTVVDESGFTPEKLARLCEIQASRDGRVADYAREFGLTYLEGQQPWSVPVDIALPCATQNELDVDAARVLIANGVKAVAEGANMPTTIEATDLFLEAGVLFAPGKAANAGGVATSGLEMAQNAARLSWKAEKVDARLHHIMLDIHHACVEYGGDNKHTNYVQGANIAGFVKVADAMLAQGVI,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,nadph,118.3986,2.073346567117734,s^(-1) +fold1_WT_idx000784,kcat,DLKcat,MGKHIRILKNQYLQFMSKRCIQSKAAFNICGKINVENPIVELDGDEMTRIIWKDIKEKLILPYVNLKIKYFDLSIENRDKTNDQVTIEAAEEIKKTSVGIKCATITPDAARVKEFNLKEMWKSPNGTIRNILDGTVFRTPILIKNIPKLVPNWKKPIVIGRHAYADQYKQKSLKIEKSGKFEIVFTPDDNSQVLRETVFHFKSPGVCLGMYNTEESIRNFALSCFQYALDLKMPVYMSTKSTILKIYDGLFKDIFDEIYEKQFKKSFEQHNLWYEHKLIDDMVAQVLKSEGGFLWACKNYDGDIQSDAVAQGYGSLGLMSSVLLCPDGVTCVSEAAHGTVTRHYRAYQKGEKTSTNPIASIFAWTKGLEHRAKLDKNDNLKQFCYALEKACIETVEDGLMSKDLAGCIKGIKNVTEKDYIFTQDLINAINEKLKLKILQNQSKNDPQATSYKLKNDNWNFYAPQEHST,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,nadph,86.2152,1.9355838400031151,s^(-1) +fold1_WT_idx000789,kcat,DLKcat,MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGRHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL,O=C(O)CCC(=O)C(=O)O,nadph,0.9022,-0.044697177238308315,s^(-1) +fold1_MD_idx000795,kcat,DLKcat,MTDVTGAPADVLHTLFHSDQGGHEQVVLCQDRASGLKAVIALHSTALGPALGGTRFYPYANEAEAVADALNLARGMSYKNAMAGLEHGGGKAVIIGDPEQIKSEELLLAYGRFVASLGGRYVTACDVGTYVADMDVVARECRWTTGRSPENGGAGDSSVLTSFGVYQGMRAAAQHLWGDPTLRDRTVGIAGVGKVGHHLVEHLLAEGAHVVVTDVRKDVVRSLTERHPSVVAVADTDALIRVENLDIYAPSALGGALNDETVPVLTAKVVCGAANNQLAHPGVEKDLADRGILYAPDYVVNAGGVIQVADELHGFDFDRCKAKAAKIYDTTLAIFARAKEDGIPPAAAADRIAEQRMAEARARR,CC(C)[C@H](N)C(=O)O,nadp+,7.6236,0.8821601013828866,s^(-1) +fold1_MD_idx000798,kcat,DLKcat,MKRHYEAVVIGGGIIGSAIAYYLAKENKNTALFESGTMGGRTTSAAAGMLGAHAECEERDAFFDFAMHSQRLYKGLGEELYALSGVDIRQHNGGMFKLAFSEEDVLQLRQMDDLDSVSWYSKEEVLEKEPYASGDIFGASFIQDDVHVEPYFVCKAYVKAAKMLGAEIFEHTPVLHVERDGEALFIKTPSGDVWANHVVVASGVWSGMFFKQLGLNNAFLPVKGECLSVWNDDIPLTKTLYHDFCYIVPRKSGRLVVGATMKPGDWSETPDLGGLESVMKKAKTMLPAIQNMKVDRFWAGLRPGTKDGKPYIGRHPEDSRILFAAGHFRNGILLAPATGALISDLIMNKEVNQDWLHAFRIDRKEAVQI,O=O,nadph,1.755,0.24427712080184286,s^(-1) +fold1_WT_idx000803,kcat,DLKcat,MSMLSRRLFSTSRLAAFSKIKVKQPVVELDGDEMTRIIWDKIKKKLILPYLDVDLKYYDLSVESRDATSDKITQDAAEAIKKYGVGIKCATITPDEARVKEFNLHKMWKSPNGTIRNILGGTVFREPIVIPRIPRLVPRWEKPIIIGRHAHGDQYKATDTLIPGPGSLELVYKPSDPTTAQPQTLKVYDYKGSGVAMAMYNTDESIEGFAHSSFKLAIDKKLNLFLSTKNTILKKYDGRFKDIFQEVYEAQYKSKFEQLGIHYEHRLIDDMVAQMIKSKGGFIMALKNYDGDVQSDIVAQGFGSLGLMTSILVTPDGKTFESEAAHGTVTRHYRKYQKGEETSTNSIASIFAWSRGLLKRGELDNTPALCKFANILESATLNTVQQDGIMTKDLALACGNNERSAYVTTEEFLDAVEKRLQKEIKSIE,O=C(O)CC(C(=O)O)C(O)C(=O)O,20alpha-hydroxy-4-pregnen-3-one,4.2624,0.6296542031541883,s^(-1) +fold1_MD_idx000813,kcat,DLKcat,MRVVVIGAGVIGLSTALCIHERYHSVLQPLDVKVYADRFTPFTTTDVAAGLWQPYTSEPSNPQEANWNQQTFNYLLSHIGSPNAANMGLTPVSGYNLFREAVPDPYWKDMVLGFRKLTPRELDMFPDYRYGWFNTSLILEGRKYLQWLTERLTERGVKFFLRKVESFEEVARGGADVIINCTGVWAGVLQPDPLLQPGRGQIIKVDAPWLKNFIITHDLERGIFNSPYIIPGLQAVTLGGTFQVGNWNEINNIQDHNTIWEGCCRLEPTLKDAKIVGEYTGFRPVRPQVRLEREQLRFGSSNTEVIHNYGHGGYGLTIHWGCALEVAKLFGKVLEERNLLTMPPSHL,CSCC[C@@H](N)C(=O)O,sepiapterin,18.2882,1.2621709625274442,s^(-1) +fold1_MD_idx000821,kcat,DLKcat,MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTRDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL,C[C@@H](N)C(=O)O,nadph,24.9564,1.3971819378655457,s^(-1) +fold1_WT_idx000822,kcat,DLKcat,MAQADIALIGLAVMGQNLILNMNDHGFVVCAFNRTVSKVDDFLANEAKGTKVLGAHSLEEMVSKLKKPRRIILLVKAGQAVDNFIEKLVPLLDIGDIIIDGGNSEYRDTMRRCRDLKDKGILFVGSGVSGGEDGARYGPSLMPGGNKEAWPHIKAIFQGIAAKVGTGEPCCDWVGDDGAGHFVKMVHNGIEYGDMQLICEAYHLMKDVLGLGHKEMAKAFEEWNKTELDSFLIEITASILKFQDADGKHLLPKIRDSAGQKGTGKWTAISALEYGVPVTLIGEAVFARCLSSLKDERIQASKKLKGPQNIPFEGDKKSFLEDIRKALYASKIISYAQGFMLLRQAATEFGWTLNYGGIALMWRGGCIIRSVFLGKIKDAFDRNPGLQNLLLDDFFKSAVENCQDSWRRAISTGVQAGIPMPCFTTALSFYDGYRHAMLPANLIQAQRDYFGAHTYELLAKPGQFIHTNWTGHGGSVSSSSYNA,O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,l-glyceraldehyde,9.7667,0.9897478478656443,s^(-1) +fold1_WT_idx000823,kcat,DLKcat,MAQADIALIGLAVMGQNLILNMNDHGFVVCAFNRTVSKVDDFLANEAKGTKVVGAQSLKEMVSKLKKPRRIILLVKAGQAVDDFIEKLVPLLDTGDIIIDGGNSEYRDTTRRCRDLKAKGILFVGSGVSGGEEGARYGPSLMPGGNKEAWPHIKTIFQGIAAKVGTGEPCCDWVGDEGAGHFVKMVHNGIEYGDMQLICEAYHLMKDVLGMAQDEMAQAFEDWNKTELDSFLIEITANILKFQDTDGKHLLPKIRDSAGQKGTGKWTAISALEYGVPVTLIGEAVFARCLSSLKDERIQASKKLKGPQKFQFDGDKKSFLEDIRKALYASKIISYAQGFMLLRQAATEFGWTLNYGGIALMWRGGCIIRSVFLGKIKDAFDRNPELQNLLLDDFFKSAVENCQDSWRRAVSTGVQAGIPMPCFTTALSFYDGYRHEMLPASLIQAQRDYFGAHTYELLAKPGQFIHTNWTGHGGTVSSSSYNA,O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,nadph,57.216,1.757517492779805,s^(-1) +fold1_MD_idx000824,kcat,DLKcat,MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTFGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL,C[C@@H](N)C(=O)O,dimethylglyoxal,31.5005,1.4983174472980951,s^(-1) +fold1_WT_idx000825,kcat,DLKcat,MAQADIALIGLAVMGQNLILNMNDHGFVVCAFNRTVSKVDDFLANEAKGTKVLGAHSLEEMVSKLKKPRRIILLVKAGQAVDNFIEKLVPLLDIGDIIIDGGNSEYRDTMRRCRDLKDKGILFVGSGVSGGEDGARYGPSLMPGGNKEAWPHIKAIFQGIAAKVGTGEPCCDWVGDDGAGHFVKMVHNGIEYGDMQLICEAYHLMKDVLGLGHKEMAKAFEEWNKTELDSFLIEITASILKFQDADGKHLLPKIRDSAGQKGTGKWTAISALEYGVPVTLIGEAVFARCLSSLKDERIQASKKLKGPQNIPFEGDKKSFLEDIRKALYASKIISYAQGFMLLRQAATEFGWTLNYGGIALMWRGGCIIRSVFLGKIKDAFDRNPGLQNLLLDDFFKSAVENCQDSWRRAISTGVQAGIPMPCFTTALSFYDGYRHAMLPANLIQAQRDYFGAHTYELLAKPGQFIHTNWTGHGGSVSSSSYNA,O=C(O)C[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,nadp+,0.6237,-0.20502425594886836,s^(-1) +fold1_WT_idx000827,kcat,DLKcat,MSMDVGVVGLGVMGANLALNIAEKGFKVAVFNRTYSKSEEFMKANASAPFAGNLKAFETMEAFAASLKKPRKALILVQAGAATDSTTEQLKKVFEKGDILVDTGNAHFKDQGRRAQQLEAAGLRFLGMGISGGEEGARKGPAFFPGGTLSVWEEIRPIVEAAAAKADDGRPCVTMNGSGGAGSCVKMYHNSGEYAILQIWGEVFDILRAMGLNNDEVAAVLEDWKSKNFLKSYMLDISIAAARAKDKDGSYLTEHVMDRIGSKGTGLWSAQEALEIGVPAPSLNMAVVSRQFTMYKTERQANASNAPGITQSPGYTLKNKSPSGPEIKQLYDSVCIAIISCYAQMFQCLREMDKVHNFGLNLPATIATFRAGCILQGYLLKPMTEAFEKNPNISNLMCAFQTEIRAGLQNYRDMVALITSKLEVSIPVLSASLNYVTAMFTPTLKYGQLVSLQRDVFGRHGYERVDKDGRESFQWPELQ,O=C(O)C[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,nad+,0.3624,-0.44081181099522454,s^(-1) +fold1_MD_idx000827,kcat,DLKcat,MTDLEKPNLAGHMFDVGLIGGGISGLAAAKLLSEYKINVLVLEARDRVGGRTYTVRNEHVKWVDVGGAYVGPTQNRILRLSKELGIETYKVNVNERLVQYVKGKTYPFRGAFPPVWNPLAYLDYNNLWRTMDEMGKEIPVDAPWQARHAQEWDKMTMKDLIDKICWTKTAREFAYLFVNINVTSEPHEVSALWFLWYVRQCGGTARIFSVTNGGQERKFVGGSGQVSEQIMGLLGDKVKLSSPVTYIDQTDDNIIVETLNHEHYECKYVISAIPPILTAKIHFKPELPPERNQLIQRLPMGAVIKCMVYYKEAFWKKKDYCGCMIIEDEEAPIAITLDDTKPDGSLPAIMGFILARKADRQAKLHKDIRKRKICELYAKVLGSQEALYPVHYEEKNWCEEQFSGGCYTAYFPPGIMTQYGRVIRQPVGRIYFAGTETATQWSGYMEGAVEAGERAAREVLNALGKVAKKDIWVEEPESKDVPAIEITHTFLERNLPSVPGLLKITGVSTSVALLCFVLYKIKKLPC,NCCc1c[nH]c2ccc(O)cc12,nad+,1.3645,0.13497354000591535,s^(-1) +fold1_MD_idx000830,kcat,DLKcat,MTDLEKPNLAGHMFDVGLIGGGISGLAAAKLLSEYKINVLVLEARDRVGGRTYTVRNEHVKWVDVGGAYVGPTQNRILRLSKELGIETYKVNVNERLVQYVKGKTYPFRGAFPPVWNPLAYLDYNNLWRTMDEMGKEIPVDAPWQARHAQEWDKMTMKDLIDKICWTKTAREFAYLFVNINVTSEPHEVSALWFLWYVRQCGGTARIFSVTNGGQERKFVGGSGQVSEQIMGLLGDKVKLSSPVTYIDQTDDNIIVETLNHEHYECKYVISAIPPILTAKIHFKPELPPERNQLIQRLPMGAVIKCMVYYKEAFWKKKDYCGCMIIEDEEAPIAITLDDTKPDGSLPAIMGFILARKADRQAKLHKDIRKRKICELYAKVLGSQEALYPVHYEEKNWCEEQYSGGCFTAYFPPGIMTQYGRVIRQPVGRIYFAGTETATQWSGYMEGAVEAGERAAREVLNALGKVAKKDIWVEEPESKDVPAIEITHTFLERNLPSVPGLLKITGVSTSVALLCFVLYKIKKLPC,NCCc1ccccc1,d-xylose,2.7312,0.4363535037706584,s^(-1) +fold1_MD_idx000831,kcat,DLKcat,MTDLEKPNLAGHMFDVGLIGGGISGLAAAKLLSEYKINVLVLEARDRVGGRTYTVRNEHVKWVDVGGAYVGPTQNRILRLSKELGIETYKVNVNERLVQYVKGKTYPFRGAFPPVWNPLAYLDYNNLWRTMDEMGKEIPVDAPWQARHAQEWDKMTMKDLIDKICWTKTAREFAYLFVNINVTSEPHEVSALWFLWYVRQCGGTARIFSVTNGGQERKFVGGSGQVSEQIMGLLGDKVKLSSPVTYIDQTDDNIIVETLNHEHYECKYVISAIPPILTAKIHFKPELPPERNQLIQRLPMGAVIKCMVYYKEAFWKKKDYCGCMIIEDEEAPIAITLDDTKPDGSLPAIMGFILARKADRQAKLHKDIRKRKICELYAKVLGSQEALYPVHYEEKNWCEEQASGGCYTAYFPPGIMTQYGRVIRQPVGRIYFAGTETATQWSGYMEGAVEAGERAAREVLNALGKVAKKDIWVEEPESKDVPAIEITHTFLERNLPSVPGLLKITGVSTSVALLCFVLYKIKKLPC,NCCc1ccc(O)cc1,nadp+,0.3873,-0.4119525030139173,s^(-1) +fold1_WT_idx000844,kcat,DLKcat,MSEGPVKFEKNTVISVFGASGDLAKKKTFPALFGLFREGYLDPSTKIFGYARSKLSMEEDLKSRVLPHLKKPHGEADDSKVEQFFKMVSYISGNYDTDEGFDELRTQIEKFEKSANVDVPHRLFYLALPPSVFLTVAKQIKSRVYAENGITRVIVEKPFGHDLASARELQKNLGPLFKEEELYRIDHYLGKELVKNLLVLRFGNQFLNASWNRDNIQSVQISFKERFGTEGRGGYFDSIGIIRDVMQNHLLQIMTLLTMERPVSFDPESIRDEKVKVLKAVAPIDTDDVLLGQYGKSEDGSKPAYVDDDTVDKDSKCVTFAAMTFNIENERWEGVPIMMRAGKALNESKVEIRLQYKAVASGVFKDIPNNELVIRVQPDAAVYLKFNAKTPGLSNATQVTDLNLTYASRYQDFWIPEAYEVLIRDALLGDHSNFVRDDELDISWGIFTPLLKHIERPDGPTPEIYPYGSRGPKGLKEYMQKHKYVMPEKHPYAWPVTKPEDTKDN,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,d-ribose,15.6197,1.193672688337968,s^(-1) +fold1_WT_idx000856,kcat,DLKcat,MDPKYQRVELNDGHFMPVLGFGTYAPPEVPRNRAVEVTKLAIEAGFRHIDSAYLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCTFFQPQMVQPALESSLKKLQLDYVDLYLLHFPMALKPGETPLPKDENGKVIFDTVDLSATWEVMEKCKDAGLAKSIGVSNFNCRQLEMILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSKDIVLVAHSALGTQRHKLWVDPNSPVLLEDPVLCALAKKHKQTPALIALRYQLQRGVVVLAKSYNEQRIRENIQVFEFQLTSEDMKVLDGLNRNYRYVVMDFLMDHPDYPFSDEY,CC(=O)C(C)=O,nadph,0.0956,-1.0195421077239,s^(-1) +fold1_MD_idx000861,kcat,DLKcat,MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPGRKSIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNSHSYCFEILERR,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,nadph,2.3781,0.37623011291306185,s^(-1) +fold1_MD_idx000863,kcat,DLKcat,MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPGRKNIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNAHSYCFEILERR,N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2,nadph,6.004,0.7784406835712327,s^(-1) +fold1_WT_idx000863,kcat,DLKcat,MSSKLHCVKLNDGHFIPALGFGTYKPKEVPKSKSLEAAHLAIDVGYRHIDTASAYQVEEEIGQAIQSKIKAGVVKREDMFITTKLWCSCFRTEMVRPALEKSLKNLQLDYVDLFLIHYPVPIKSSVDESPLDEKGKFLLDTVDFCDTWEMLEKCKDAGLVKSIGVSNFNHKQLERLLNKPGLKYKPVCNQVECHLYLNQSKLLDYCKSKDIVLVAYGALGTQRYKEWVDQNSPVLLDDPILCDVAKKNKRSPALIALRYLFQRGVVPLAQSFKENEMRENLQVFEFQLSPEDMKTLDGLNKNFRYLSAEFLADHPEYPFSEEY,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,nadph,0.2215,-0.6546262694409116,s^(-1) +fold1_MD_idx000867,kcat,DLKcat,MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPGRKNIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNTHSYCFEILERR,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,nadph,2.6412,0.42180128860097277,s^(-1) +fold1_MD_idx000876,kcat,DLKcat,MNQQKSLTLIVALTTSYGIGRSNSLPWKLKKEISYFQRVTSFVPTFDSFESMNVVLMGRKTWESIPLQFRPLKGRINVVITRNESLDLGNGIHSAKSLDHALELLYRTYGSESSVQINRIFVIGGAQLYKAAMDHPKLDRIMATIIYKDIHCDVFFPLKFRDKEWSSVWKKEKHSDLESWVGTKVPHGKINEDGFDYEFEMWTRDL,N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2,nadph,55.5282,1.7445135956274818,s^(-1) +fold1_MD_idx000880,kcat,DLKcat,MASTPRIVIIGAGIVGTNLADELVTRGWNNITVLDQGPLNMPGGSTSHAPGLVFQTNPSKTMASFAKYTVEKLLSLTEDGVSCFNQVGGLEVATTETRLADLKRKLGYAAAWGIEGRLLSPAECQELYPLLDGENILGGLHVPSDGLASAARAVQLLIKRTESAGVTYRGSTTVTGIEQSGGRVTGVQTADGVIPADIVVSCAGFWGAKIGAMIGMAVPLLPLAQQYVKTTPVPAQQGRNDQPNGARLPILRHQDQDLYYREHGDRYGIGSYAHRPMPVDVDTLGAYAPETVSEHHMPSRLDFTLEDFLPAWEATKQLLPALADSEIEDGFNGIFSFTPDGGPLLGESKELDGFYVAEAVWVTHSAGVAKAMAELLTTGRSETDLGECDITRFEDVQLTPEYVSETSQQNFVEIYDVLHPLQPRLSPRNLRVSPFHARHKELGAFFLEAGGWERPYWFEANAALLKEMPAEWLPPARDAWSGMFSSPIAAAEAWKTRTAVAMYDMTPLKRLEVSGPGALKLLQELTTADLAKKPGAVTYTLLLDHAGGVRSDITVARLSEDTFQLGANGNIDTAYFERAARHQTQSGSATDWVQVRDTTGGTCCIGLWGPLARDLVSKVSDDDFTNDGLKYFRAKNVVIGGIPVTAMRLSYVGELGWELYTSADNGQRLWDALWQAGQPFGVIAAGRAAFSSLRLEKGYRSWGTDMTTEHDPFEAGLGFAVKMAKESFIGKGALEGRTEEASARRLRCLTIDDGRSIVLGKEPVFYKEQAVGYVTSAAYGYTVAKPIAYSYLPGTVSVGDSVDIEYFGRRITATVTEDPLYDPKMTRLRG,CN(C)CC(=O)O,nadph,12.3056,1.0901027940108978,s^(-1) +fold1_WT_idx000887,kcat,DLKcat,MNSKQQTVRLSDGHFIPVLGFGTYAPREVPKSKALEATKIAIDAGFRHIDSAAVYQNEKEVGLAIRSKIADGTVKREDIFYTSKVWCTFNHPERVQVCLEQSLKQLQLEYVDLYLIHFPMALKPEEDLKAKDENEKLLFDVVDICDTWKAMEKCKDAGLAKSIGVSNFNRRQLEKILNKPGLKHRPVCNQVECHPYLNQRKLLDFCKSKDIVLVAYSALGSHRETRCVDKSLPVLLADPVLCAIAKKYNWTPALIALRYQLERGVVVLAKSFTEKRIKENMQVFEFQLTSEDMKVLDGLNKNIRYMSGSRFQGHPDFPFLDEY,C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12,nadph,0.1739,-0.7597004179972875,s^(-1) +fold1_MD_idx000887,kcat,DLKcat,STPAITLENPDIKYPLRLIDKEVVNHDTRRFRFALPSPEHILGLPVGQEIYLSARIDGNLVIRPYTPVSSDDDKGFVDLVIKVYFKDTHPKFPAGGKMSQYLESMKIGDTIEFRGPNGLLVYQGKGKFAIRPDKKSSPVIKTVKSVGMIAGGTGITPMLQVIRAIMKDPDDHTVCHLLFANQTEKDILLRPELEELRNEHSARFKLWYTVDRAPEAWDYSQGFVNEEMIRDHLPPPEEEPLVLMCGPPPMIQYACLPNLERVGHPKERCFAF,[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+3],nadph,,,s^(-1) +fold1_MD_idx000891,kcat,DLKcat,STPAITLENPDIKYPLRLIDKEVVNHDTRRFRFALPSPEHILGLPVGQHIYLSARIDGNLVIAPYTPVSSDDDKGFVDLVIKVYFKDTHPKFPAGGKMSQYLESMKIGDTIEFRGPNGLLVYQGKGKFAIRPDKKSSPVIKTVKSVGMIAGGTGITPMLQVIRAIMKDPDDHTVCHLLFANQTEKDILLRPELEELRNEHSARFKLWYTVDRAPEAWDYSQGFVNEEMIRDHLPPPEEEPLVLMCGPPPMIQYACLPNLERVGHPKERCFAF,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,nadph,257.3519,2.4105273789451145,s^(-1) +fold1_WT_idx000893,kcat,DLKcat,MNSKQQTVRLSDGHFIPVLGFGTYAPREVPKSKALEATKIAIDAGFRHIDSAAVYQNEKEVGLAIRSKIADGTVKREDIFYTSKVWCTFNHPERVQVCLEQSLKQLQLEYVDLYLIHFPMALKPEEDLKAKDENEKLLFDVVDICDTWKAMEKCKDAGLAKSIGVSNFNRRQLEKILNKPGLKHRPVCNQVECHPYLNQRKLLDFCKSKDIVLVAYSALGSHRETRCVDKSLPVLLADPVLCAIAKKYNWTPALIALRYQLERGVVVLAKSFTEKRIKENMQVFEFQLTSEDMKVLDGLNKNIRYMSGSRFQGHPDFPFLDEY,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O,nadph,0.1201,-0.920456992597094,s^(-1) +fold1_WT_idx000895,kcat,DLKcat,MDSKHQCVKLNDGHFMPVLGFGTYAPPEVPRSKALEVTKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSTFHRPELVRPALENSLKKAQLDYVDLYLIHSPMSLKPGEELSPTDENGKVIFDIVDLCTTWEAMEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNRSKLLDFCKSKDIVLVAYSALGSQRDKRWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTAEDMKAIDGLDRNLHYFNSDSFASHPNYPYSDEY,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,nadph,0.0339,-1.469800301796918,s^(-1) +fold1_WT_idx000901,kcat,DLKcat,MAPLKLNSRNLSQIAAAGGALVKIPTYQRGRAVKEGIVHIGVGGFHRAHLAVYIDQLMQKHGVNDYAICGVGLQPFDSAMRDALASQDHLYTLIERSAKGSFAHVIGSINSYLFAPDNREAVIAKMAHPDTKIVSLTITESGYYYNENTHELQSEHPDIQFDLDPANEKAPRTTFGFLYAGLTRRYQQGLKPFTVMSCDNMQKNGSITRHMLESFARLRNPEVAEWIAEEGAFPNAMVDRITPQTSETDKTALAEKFGIVDSWPVVTEPFTQWVIEDQFSDGRPPFEKVGVQVVKDVHAVEQFEKHKLRLLNGSHSALGYPGQLAGFQYVHEVMANPLFRKFVWQMMQEEVKPLLPEIPGVDIDEYCNTLIERFTNPTIMDQLPRICLNASGKIPQFIMPSIAEAIWETGPFRRLCFVAAAWFHYIKGVDDRGKPFEVVDPMREELQAKARAGGNDPSELLSIKSLFGDDLRNDERFLREITTAMNDIARDGIMKTLPKYIN,OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,nadph,138.1764,2.140433873537471,s^(-1) +fold1_MD_idx000903,kcat,DLKcat,MATGQKLMRAVRVFEFGGPEVLKLRSDIAVPIPKDHQVLIKVHACGVNPVETYIRSGTASRKPLLPYTPGSDVAGVIEAVGDNASAFKKGDRVFTSSTISGGYAEYALAADHTVYKLPEKLDFKQGAAIGIPYFTAYRALIHSACVKAGESVLVHGASGGVGLAACQIARAYGLKILGTAGTEEGQKIVLQNGAHEVFNHREVNYIDKIKKYVGEKGIDIIIEMLANVNLSKDLSLLSHGGRVIVVGSRGTIEINPRDTMAKESSIIGVTLFSSTKEEFQQYAAALQAGMEIGWLKPVIGSQYPLEKVAEAHENIIHGSGATGKMILLL,O=C1C(=O)c2ccccc2-c2ccccc21,nadph,1.2834,0.10836203495517166,s^(-1) +fold1_WT_idx000909,kcat,DLKcat,MSSGRTVTLNTGYKIPQIGYGTWQAAPGEVGAGVFEALKVGYRHLDLAKVYGNQKEVGEGIKKALAEVPGLKREDIFITSKLWNNSHKPEDVEPALDDTLAELGLDYLDLYLIHWPVAFAPGADLFPKSEDGSEVQLNQNVSIVQTWKAMTELPKSKVRSVGVSNFTIEHLDAVIEATGVVPAVNQIERHPRLPNQPLIDYCAKKGIIITAYSAFGNNTKGLPLLVSSDEVKAVADNLSKKQGKTVTPAQVILAWSQIGGHTVIPKSVTKARIAENFQEVELDDEAIAALNKLGEKPQRFNIPYTYKPRWNINLFNTEEEKAAAHTAVIKL,OC1OC[C@@H](O)[C@@H](O)[C@H]1O,nadph,5.4004,0.7324259285931698,s^(-1) +fold1_WT_idx000916,kcat,DLKcat,MGLSTVYSPAGPRLVPAPLGRCRSAQPRRPRRAPLATVRCSVDATKQAQDGVATAVATEAPASRKECFGVFCTTYDLKAEDKTKSWRKLVNVAVSGAAGMISNHLLFKLASGEVFGQDQPIALKLLGSERSFQALEGVAMELEDSLYPLLREVSIGIDPYVVFQDVDWALLIGAKPRGPGMERAALLDINGQIFADQGKALNAVASRNDEVLVVGNPCNTNALICLKNAPNIPAKNFHALTRLDENRAKCQLALKAGVFYDKVSNVTIWGNHSTTQVPDFLNAKIDGRPVKEVIKDTKWLEEEFTLTVQKRGGVLIQKWGRSSAASTAVSIVDAIRSLVTPTPEGDWFSTGVYTTGNPYGIAEDIVFSMPCRSKGDGDYELASDVLMDDFLWERIKKSEAELLAEKKCVAHLTGEGNAFCDLPEDTMLPGEV,O=C([O-])C[C@H](O)C(=O)[O-],nadph,44.1859,1.6452837053417835,s^(-1) +fold1_WT_idx000922,kcat,DLKcat,MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKEAIAEKRASWRKATENGFKVGTYEELIPQADLVINLTPDKQHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG,[Mg+2],nadph,0.501,-0.30016227413275426,s^(-1) +fold1_WT_idx000925,kcat,DLKcat,MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKEAIAEKRASWRKATENGFKVGTYEELIPQADLVINLTPDKQHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG,CC(=O)C(=O)[O-],nadph,0.4286,-0.3679478332941902,s^(-1) +fold1_MD_idx000935,kcat,DLKcat,MLEQPYLDLAKKVLDEGHFKPDQTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV,O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1,nadph,0.218,-0.6615435063953952,s^(-1) +fold1_WT_idx000938,kcat,DLKcat,MAKVSLEKDKIKFLLVEGVHQKALESLRAAGYTNIEFHKGALDDEQLKESIRDAHFIGLRSRTHLTEDVINAAEKLVAIGCFCIGTNQVDLDAAAKRGIPVFNAPFSNTRSVAELVIGELLLLLRGVPEANAKAHRGVWNKLAAGSFEARGKKLGIIGYGHIGTQLGILAESLGMYVYFYDIENKLPLGNATQVQHLSDLLNMSDVVSLHVPENPSTKNMMGAKEISLMKPGSLLINASRGTVVDIPALCDALASKHLAGAAIDVFPTEPATNSDPFTSPLCEFDNVLLTPHIGGSTQEAQENIGLEVAGKLIKYSDNGSTLSAVNFPEVSLPLHGGRRLMHIHENRPGVLTALNKIFAEQGVNIAAQYLQTSAQMGYVVIDIEADEDVAEKALQAMKAIPGTIRARLLY,O=C(O)C(=O)COP(=O)(O)O,nadph,1.961,0.2924775936677841,s^(-1) +fold1_MD_idx000938,kcat,DLKcat,MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRDLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV,N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21,nadph,0.8193,-0.08655704514060424,s^(-1) +fold1_WT_idx000953,kcat,DLKcat,MPLVSLSFASSSSKAMALCSICPRIPLRFRPKPISPFLSKPQICLAYRVYSSLQSTTPSTRDELGTVSIGFLGMGIMGSPMAQNLIKAGCDVTVWNRTKSKCDPLVGLGAKYKSSPEEVTATCDLTFAMLADPESAIDVACGKNGAIFGISSGKGYVDVSTVDVASSILISKQIKDTGALFLEAPVSGSKKPAEDGQLIFLTAGDKPLYEKAAPFLDIMGKSKFYLGEVGNGAAMKLVVNMIMGSMMASFAEGILLSQKVGLDPNVLVEVVSQGAINAPMYSLKGPSMIKSVYPTAFPLKHQQKDMRLALGLAESVSQSTPIAAAANELYKVAKSYGLSDEDFSAVIEALKAAKSREA,O=CCCC(=O)O,nadph,34.4977,1.5377901411426722,s^(-1) +fold1_WT_idx000957,kcat,DLKcat,MADADLDKQVNTAGAWPIATGGYYSQHNSPLAQINKSNVKNVKAAWSFSTGVLNGHEGAPLVIGDMMYVHSAFPNNTYALNLNDPGKIVWQHKPKQDASTKAVMCCDVVDRGLAYGAGQIVKKQANGHLLALDAKTGKINWEVEVCDPKVGSTLTQAPFVAKDTVLMGCSGAELGVRGAVNAFDLKTGELKWRAFATGSDDSVRLAKDFNSANPHYGQFGLGTKTWEGDAWKIGGGTNWGWYAYDPKLNLFYYGSGNPAPWNETMRPGDNKWTMTIWGRDLDTGMAKWGYQKTPHDEWDFAGVNQMVLTDQPVNGKMTPLLSHIDRNGILYTLNRENGNLIVAEKVDPAVNVFKKVDLKTGTPVRDPEFATRMDHKGTNICPSAMGFHNQGVDSYDPESRTLYAGLNHICMDWEPFMLPYRAGQFFVGATLAMYPGPNGPTKKEMGQIRAFDLTTGKAKWTKWEKFAAWGGTLYTKGGLVWYATLDGYLKALDNKDGKELWNFKMPSGGIGSPMTYSFKGKQYIGSMYGVGGWPGVGLVFDLTDPSAGLGAVGAFRELQNHTQMGGGLMVFSL,N.N.O=S(=O)(O)O,nadph,,,s^(-1) +fold1_MD_idx000957,kcat,DLKcat,MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCNTLYQFYVNDGKLSLQLYQRSADIFLGVPFDIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV,[Mg+2],nadph,4.2802,0.6314640626736931,s^(-1) +fold1_MD_idx000960,kcat,DLKcat,MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIHDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV,N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21,nadph,0.1369,-0.86359655186601,s^(-1) +fold1_WT_idx000963,kcat,DLKcat,MFLDTTPFRADEPYDVFIAGSGPIGATFAKLCVDANLRVCMVEIGAADSFTSKPMKGDPNAPRSVQFGPGQVPIPGYHKKNEIEYQKDIDRFVNVIKGALSTCSIPTSNNHIATLDPSVVSNSLDKPFISLGKNPAQNPFVNLGAEAVTRGVGGMSTHWTCATPEFFAPADFNAPHRERPKLSTDAAEDARIWKDLYAQAKEIIGTSTTEFDHSIRHNLVLRKYNDIFQKENVIREFSPLPLACHRLTDPDYVEWHATDRILEELFTDPVKRGRFTLLTNHRCTKLVFKHYRPGEENEVDYALVEDLLPHMQNPGNPASVKKIYARSYVVACGAVATAQVLANSHIPPDDVVIPFPGGEKGSGGGERDATIPTPLMPMLGKYITEQPMTFCQVVLDSSLMEVVRNPPWPGLDWWKEKVARHVEAFPNDPIPIPFRDPEPQVTIKFTEEHPWHVQIHRDAFSYGAVAENMDTRVIVDYRFFGYTEPQEANELVFQQHYRDAYDMPQPTFKFTMSQDDRARARRMMDDMCNIALKIGGYLPGSEPQFMTPGLALHLAGTTRCGLDTQKTVGNTHCKVHNFNNLYVGGNGVIETGFAANPTLTSICYAIRASNDIIAKFGRHRG,O=O,4-oxonon-2-enal,54.9071,1.7396285064073025,s^(-1) +fold1_WT_idx000964,kcat,DLKcat,MFLDTTPFRADEPYDVFIAGSGPIGATFAKLCVDANLRVCMVEIGAADSFTSKPMKGDPNAPRSVQFGPGQVPIPGYHKKNEIEYQKDIDRFVNVIKGALSTCSIPTSNNHIATLDPSVVSNSLDKPFISLGKNPAQNPFVNLGAEAVTRGVGGMSTHWTCATPEFFAPADFNAPHRERPKLSTDAAEDARIWKDLYAQAKEIIGTSTTEFDHSIRHNLVLRKYNDIFQKENVIREFSPLPLACHRLTDPDYVEWHATDRILEELFTDPVKRGRFTLLTNHRCTKLVFKHYRPGEENEVDYALVEDLLPHMQNPGNPASVKKIYARSYVVACGAVATAQVLANSHIPPDDVVIPFPGGEKGSGGGERDATIPTPLMPMLGKYITEQPMTFCQVVLDSSLMEVVRNPPWPGLDWWKEKVARHVEAFPNDPIPIPFRDPEPQVTIKFTEEHPWHVQIHRDAFSYGAVAENMDTRVIVDYRFFGYTEPQEANELVFQQHYRDAYDMPQPTFKFTMSQDDRARARRMMDDMCNIALKIGGYLPGSEPQFMTPGLALHLAGTTRCGLDTQKTVGNTHCKVHNFNNLYVGGNGVIETGFAANPTLTSICYAIRASNDIIAKFGRHRG,OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,4-oxonon-2-enal,45.3424,1.656504503862204,s^(-1) +fold1_WT_idx000966,kcat,DLKcat,MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ,OCC1(O)OC[C@H](O)[C@@H](O)[C@@H]1O,menadione,62.1024,1.7931083841800568,s^(-1) +fold1_WT_idx000983,kcat,DLKcat,MSKTQEFRPLTLPPKLSLSDFNEFIQDIIRIVGSENVEVISSKDQIVDGSYMKPTHTHDPHHVMDQDYFLASAIVAPRNVADVQSIVGLANKFSFPLWPISIGRNSGYGGAAPRVSGSVVLDMGKNMNRVLEVNVEGAYCVVEPGVTYHDLHNYLEANNLRDKLWLDVPDLGGGSVLGNAVERGVGYTPYGDHWMMHSGMEVVLANGELLRTGMGALPDPKRPETMGLKPEDQPWSKIAHLFPYGFGPYIDGLFSQSNMGIVTKIGIWLMPNPRGYQSYLITLPKDGDLKQAVDIIRPLRLGMALQNVPTIRHILLDAAVLGDKRSYSSRTEPLSDEELDKIAKQLNLGRWNFYGALYGPEPIRRVLWETIKDAFSAIPGVKFYFPEDTPENSVLRVRDKTMQGIPTYDELKWIDWLPNGAHLFFSPIAKVSGEDAMMQYAVTKKRCQEAGLDFIGTFTVGMREMHHIVCIVFNKKDLIQKRKVQWLMRTLIDDCAANGWGEYRTHLAFMDQIMETYNWNNSSFLRFNEVLKNAVDPNGIIAPGKSGVWPSQYSHVTWKL,C=CCc1ccc(O)c(OC)c1,menadione,1.4948,0.17458308917759993,s^(-1) +fold1_MD_idx000990,kcat,DLKcat,MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAM,N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21,menadione,0.4027,-0.39501837039256843,s^(-1) +fold1_WT_idx000990,kcat,DLKcat,MSFGALRQLLLIACLALPSLAATNLPTADFDYVVVGAGNAGNVVAARLTEDPDVSVLVLEAGVSDENVLGAEAPLLAPGLVPNSIFDWNYTTTAQAGYNGRSIAYPRGRMLGGSSSVHYMVMMRGSTEDFDRYAAVTGDEGWNWDNIQQFVRKNEMVVPPADNHNTSGEFIPAVHGTNGSVSISLPGFPTPLDDRVLATTQEQSEEFFFNPDMGTGHPLGISWSIASVGNGQRSSSSTAYLRPAQSRPNLSVLINAQVTKLVNSGTTNGLPAFRCVEYAEQEGAPTTTVCAKKEVVLSAGSVGTPILLQLSGIGDENDLSSVGIDTIVNNPSVGRNLSDHLLLPAAFFVNSNQTFDNIFRDSSEFNVDLDQWTNTRTGPLTALIANHLAWLRLPSNSSIFQTFPDPAAGPNSAHWETIFSNQWFHPAIPRPDTGSFMSVTNALISPVARGDIKLATSNPFDKPLINPQYLSTEFDIFTMIQAVKSNLRFLSGQAWADFVIRPFDPRLRDPTDDAAIESYIRDNANTIFHPVGTASMSPRGASWGVVDPDLKVKGVDGLRIVDGSILPFAPNAHTQGPIYLVGKQGADLIKADQ,OCc1cccc(F)c1,menadione,10.4897,1.020763067773382,s^(-1) +fold1_MD_idx000995,kcat,DLKcat,MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAW,N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21,menadione,0.2294,-0.6394065864347511,s^(-1) +fold1_MD_idx001003,kcat,DLKcat,MLKREMNIADYDAELWQAMEQEKVRQEEHIELIASENYTSPRVMQAQGSQLTNKFAEGYPGKRYYGGCEYVDIVEQLAIDRAKELFGADYANVQPHSGSQANFAVYTALLEPGDTVLGMNLAHGGHLTHGSPVNFSGKLYNIVPYGIDATGHIDYADLEKQAKEHKPKMIIGGFSAYSGVVDWAKMREIADSIGAYLFVDMAHVAGLVAAGVYPNPVPHAHVVTTTTHKTLAGPRGGLILAKGGSEELYKKLNSAVFPGGQGGPLMHVIAGKAVALKEAMEPEFKTYQQQVAKNAKAMVEVFLERGYKVVSGGTDNHLFLVDLVDKNLTGKEADAALGRANITVNKNSVPNDPKSPFVTSGIRVGTPAITRRGFKEAEAKELAGWMCDVLDSINDEAVIERIKGKVLDICARYPVYA,N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2,menadione,1.4558,0.16310171504397541,s^(-1) +fold1_WT_idx001003,kcat,DLKcat,MSQNLFNVEDYRKLRQKRLPKMVYDYLEGGAEDEYGVKHNRDVFQQWRFKPKRLVDVSRRSLQAEVLGKRQSMPLLIGPTGLNGALWPKGDLALARAATKAGIPFVLSTASNMSIEDLARQCDGDLWFQLYVIHREIAQGMVLKALHTGYTTLVLTTDVAVNGYRERDLHNRFKIPMSYSAKVVLDGCLHPRWSLDFVRHGMPQLANFVSSQTSSLEMQAALMSRQMDASFNWEALRWLRDLWPHKLLVKGLLSAEDADRCIAEGADGVILSNHGGRQLDCAISPMEVLAQSVAKTGKPVLIDSGFRRGSDIVKALALGAEAVLLGRATLYGLAARGETGVDEVLTLLKADIDRTLAQIGCPDITSLSPDYLQNEGVTNTAPVDHLIGKGTHA,O=O,menadione,0.3571,-0.44721014980721807,s^(-1) +fold1_MD_idx001015,kcat,DLKcat,MTVNPITHYIGSFIDEFALSGITDAVVCPGSRSTPLAVLCAAHPDISVHVQIDERSAGFFALGLAKAKQRPVLLICTSGTAAANFYPAVVEAHYSRVPIIVLTADRPHELREVGAPQAINQHFLFGNFVKFFTDSALPEESPQMLRYIRTLASRAAGEAQKRPMGPVHVNVPLREPLMPDLSDEPFGRMRTGRHVSVKTGTQSVDRESLSDVAEMLAEAEKGMIVCGELHSDADKENIIALSKALQYPILADPLSNLRNGVHDKSTVIDAYDSFLKDDELKRKLRPDVVIRFGPMPVSKPVFLWLKDDPTIQQIVIDEDGGWRDPTQASAHMIHCNASVFAEEIMAGLTAATRSSEWLEKWQFVNGRFREHLQTISSEDVSFEGNLYRILQHLVPENSSLFVGNSMPIADVDTFFEKQDRPFRIYSNRGANGIDGVVSSAMGVCEGTKAPVTLVIGDLSFYHDLNGLLAAKKLGIPLTVILVNNDGGGIFSFLPQASEKTHFEDLFGTPTGLDFKHAAALYGGTYSCPASWDEFKTAYAPQADKPGLHLIEIKTDRQSRVQLHRDMLNEAVREVKKQWEL,O=C(O)CCC(=O)C(=O)O,4-benzoylpyridine,0.045,-1.3467874862246563,s^(-1) +fold1_WT_idx001020,kcat,DLKcat,MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDPHK,COc1cccc(OC)c1O,p-nitrobenzaldehyde,46.9932,1.6720350192945796,s^(-1) +fold1_MD_idx001020,kcat,DLKcat,MTVNPITHYIGSFIDEFALSGITDAVVCPGSRSTPLAVLCAAHPDISVHVQIDERSAGFFALGLAKAKQRPVLLICTSGTAAANFYPAVVEAHYSRVPIIVLTADRPHELREVGAPQAINQHFLFGNFVKFFTDSALPEESPQMLRYIRTLASRAAGEAQKRPMGPVHVNVPLREPLMPDLSDEPFGRMRTGRHVSVKTGTQSVDRESLSDVAEMLAEAEKGMIVCGELHSDADKENIIALSKALQYPILADPLSNLRNGVHDKSTVIDAYDSFLKDDELKRKLRPDVVIRFGPMPVSKPVFLWLKDDPTIQQIVIDEDGGWRDPTQASAHMIHCNASVFAEEIMAGLTAATRSSEWLEKWQFVNGRFREHLQTISSEDVSFEGNLYRILQHLVPENSSLFVGNSMPIRDVDTFFEKQDRPFRIYSNRGANGIDGVVSSAMGVCEGTKAPVTLVIGDLSFYHDLNGLLAAKKLGIPLTVILVNNDGGGIFSFAPQASEKTHFEDLFGTPTGLDFKHAAALYGGTYSCPASWDEFKTAYAPQADKPGLHLIEIKTDRQSRVQLHRDMLNEAVREVKKQWEL,O=C(O)CCC(=O)C(=O)O,p-nitrobenzaldehyde,0.0817,-1.0877779434675845,s^(-1) +fold1_MD_idx001024,kcat,DLKcat,MLNNAMSVVILAAGKGTRMYSDLPAVLHTLAGKAMVQHVIDAANELGAAHVHLVYGHGGDLLKQALKDDNLNWVLQAEQLGTGHAMQQAAPFFADDEDILMLYGDVPLISVETLQRLRDAKPQGGIGLLTVKLDDPTGYGRITRENGKVTGIVEHKDATDEQRQIQEINTGILIANGADMKRWLAKLTNNNAQGEYYITDIIALAYQEGREIVAVHPQRLSEVEGVNNRLQLSRLERVYQSEQAEKLLLAGVMLRDPARFDLRGTLTHGRDVEIDTNVIIEGNVTLGHRVKIGTGCVIKNSVIGDDCEISPYTVVEDANLAAACTIGPFARLRPGAELLEGAHVGNFVEMKKARLGKGSKAGHLTYLGDAEIGDNVNIGAGTITCNYDGANKFKTIIGDDVFVGSDTQLVAPVTVGKGATIAAGTTVTRNVGENALAISRVPQTQKEGWRRPVKKK,N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1O,menadione,104.4047,2.018720049797662,s^(-1) +fold1_WT_idx001034,kcat,DLKcat,MDRRGFNRRVLLGGAAAATSLSIAPEVAGAAPAAKGITARTAPAGGEVRHLKMYAEKLADGQMGYGFEKGKASVPGPLIEVNEGDTLHIEFTNTMDVRASLHVHGLDYEISSDGTAMNKSDVEPGGTRTYTWRTHKPGRRDDGTWRPGSAGYWHYHDHVVGTEHGTGGIRNGLYGPVIVRRKGDVLPDATHTIVFNDMTINNRKPHTGPDFEATVGDRVEIVMITHGEYYHTFHMHGHRWADNRTGILTGPDDPSRVIDNKITGPADSFGFQIIAGEGVGAGAWMYHCHVQSHSDMGMVGLFLVKKPDGTIPGYEPHEHGGATAKSGESGEPTGGAAAHEHEH,COc1cccc(OC)c1O,menadione,24.2075,1.3839499405252988,s^(-1) +fold1_MD_idx001044,kcat,DLKcat,MGLRTAKKRGLGGGGKWKREEGGGTRGRREVRPACFLQSGGRGDPGDVGGPAGNPGCSPHPRAATRPPPLPAHTPAHTPEWCGAASAEAAEPRRAGPHLCIPAPGLTKTPILEKVPRKMAAKTPSSEESGLPKLPVPPLQQTLATYLQCMRHLVSEEQFRKSQAIVQQFGAPGGLGETLQQKLLERQEKTANWVSEYWLNDMYLNNRLAPPVNSSPAVIFARQHFPGTDDQLRFAASLISGVLSYKALLDSHSIPTDCAKGQLSGQPLCMKQYYGLFSSYRLPGHTQDTLVAQNSSIMPEPEHVIVACCNQFFVLDVVINFRRLSEGDLFTQLRKIVKMASNEDERLPPIGLLTSDGRSEWAEARTVLVKDSTNRDSLDMIERCICLVCLDAPGGVELSDTHRALQLLHGGGYSKNGANRWYDKSLQFVVGRDGTCGVVCEHSPFDGIVLVQCTEHLLKHVTQSSRKLIRADSVSELPAPRRLRWKCSPEIQGHLASSAEKLQRIVKNLDFIVYKFDNYGKTFIKKQKCSPDAFIQVALQLAFYRLHRRLVPTYESASIRRFQEGRVDNIRSATPEALAFVRAVTDHKAAVPASEKLLLLKDAIRAQTAYTVMAITGMAIDNHLLALRELARAMCKELPEMFMDETYLMSNRFVLSTSQVPTTTEMFCCYGPVVPNGYGACYNPQPETILFCISSFHSCKETSSSKFAKAVEESLIDMRDLCSLLPPTESKPLATKEKATRPSQGHQP,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,menadiol,58.803,1.7693994833926354,s^(-1) +fold1_MD_idx001049,kcat,DLKcat,MVTFLEKISERAKKLNKTIALPETEDIRTLQAAAKILERGIADIVLVGNEADIKALAGDLDLSKAKIVDPKTYEKKDEYINAFYELRKHKGITLENAAEIMSDYVYFAVMMAKLGEVDGVVSGAAHSSSDTLRPAVQIVKTAKGAALASAFFIISVPDCEYGSDGTFLFADSGMVEMPSVEDVANIAVISAKTFELLVQDVPKVAMLSYSTKGSAKSKLTEATIASTKLAQELAPDIAIDGELQVDAAIVPKVAASKAPGSPVAGKANVFIFPDLNCGNIAYKIAQRLAKAEAYGPITQGLAKPINDLSRGASDEDIVGAVAITCVQAAAQDK,CC(=O)OP(=O)(O)O,menadiol,1268.5895,3.103321112460364,s^(-1) +fold1_WT_idx001050,kcat,DLKcat,MGALDRRGFNRRVLLGGAAVATSLSLAPEARSDAGPAQAAPGGEVRRIKLYAERLADGQMGYGLEKGRATIPGPLIELNEGDTLHIEFENTMDVRASLHVHGLDYEVSSDGTTLNKSDVEPGGTRTYTWRTHAPGRRSDGTWRAGSAGYWHYHDHVVGTEHGTGGIRKGLYGPVIVRRKGDVLPDATHTIVFNDMLINNRPAHSGPNFEATVGDRVEFVMITHGEYYHTFHMHGHRWADNRTGMLTGPDDPSQVVDNKIVGPADSFGFQVIAGEGVGAGAWMYHCHVQSHSDMGMVGLFLVKKTDGTIPGYEPHEHSGQRAEHHH,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,daunorubicin,642.2385,2.8076963364786613,s^(-1) +fold1_MD_idx001055,kcat,DLKcat,MVTFLEKISERAKKLNKTIALPETEDIRTLQAAAKILERGIADIVLVGNEADIKALAGDLDLSKAKIVDPKTYEKKDEYINAFYELRKHKGITLENAAEIMSDYVYFAVMMAKLGEVDGVVSGAAHSSSDTLRPAVQIVKTAKGAALASAFFIISVPDCEYGSDGTFLFADSGMVEMPSVEDVANIAVISAKTFELLVQDVPKVAMLSYSTKGSAKSKLTEATIASTKLAQELAPDIAIDGELQVDAAIVPKVAASKAPGSPVAGKANVFIFPDLNCGNIAYKIAQRLAKAEAYGPITQGLAKPINDLSQGCSDEDIVGAVAITCVQAAAQDK,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS,daunorubicin,98.6301,1.9940094734503513,s^(-1) +fold1_WT_idx001064,kcat,DLKcat,MFPGARILATLTLALHLLHGAHAAIGPAGNMYIVNEDVSPDGFARSAVVARSVPATDPTPATASIPGVLVQGNKGDNFQLNVVNQLSDTTMLKTTSIHWHGFFQAGSSWADGPAFVTQCPVASGDSFLYNFNVPDQAGTFWYHSHLSTQYCDGLRGPFVVYDPSDPHLSLYDIDNADTVITLEDWYHIVAPQNAAIPTPDSTLINGKGRYAGGPTSPLAIINVESNKRYRFRLVSMSCDPNFTFSIDGHSLLVIEADAVNIVPITVDSIQIFAGQRYSFVLTANQAVDNYWIRANPNLGSTGFVGGINSAILRYAGATEDDPTTTSSTSTPLLETNLVPLENPGAPGPPVPGGADININLAMAFDFTTFELTINGVPFLPPTAPVLLQILSGASTAASLLPSGSIYELEANKVVEISMPALAVGGPHPFHLHGHTFDVIRSAGSTTYNFDTPARRDVVNTGTGANDNVTIRFVTDNPGPWFLHCHIDWHLEIGLAVVFAEDVTSISAPPAAWDDLCPIYNALSDNDKGGIVPS,COc1ccccc1O,4-benzoylpyridine,16.8162,1.2257278639065659,s^(-1) +fold1_MD_idx001070,kcat,DLKcat,MSTPSVHCLKPSPLHLPSGIPGSPGRQRRHTLPANEFRCLTPEDAAGVFEIEREAFISVSGNCPLNLDEVQHFLTLCPELSLGWFVEGRLVAFIIGSLWDEERLTQESLALHRPRGHSAHLHALAVHRSFRQQGKGSVLLWRYLHHVGAQPAVRRAVLMCEDALVPFFQRFGFHPAGPCAIVVGSLTFTEMHCSLRGHAALRRNSDR,CC(N)Cc1c[nH]c2ccccc12,nadph,2.4052,0.3811511951734615,s^(-1) +fold1_MD_idx001075,kcat,DLKcat,MATDRLTRVHELRERLDETLSANRNEILALLSRIEGKGKGILQHHQVIAEFEEIPEESRQKLTDGAFGEVLRSTQEAIVLPPWVALAVRPRPGVWEYLRVNVHALVVEVLQPAEYLRFKEELVDGSSNGNFVLELDFEPFTASFPRPTLNKSIGNGVQFLNRHLSAKLFHDKESLHPLLEFLRLHSVKGKTLMLNDRIQNPDALQHVLRKAEEYLGTVPPETPYSAFEHKFQEIGLERGWGDNAERVLESIQLLLDLLEAPDPCTLETFLGRIPMVFNVVILSPHGYFAQDNVLGYPDTGGQVVYILDQVRALENEMLHRIKQQGLDIVPRILIITRLLPDAVGTTCGQRLEKVFGTEHSHILRVPFRTENGIVRKWISRFEVWPYLETYTEDVAHELAKELQGKPDLIVGNYSDGNIVASLLAHKLGVTQCTIAHALEKTKYPESDIYWKKLEERYHFSCQFTADLFAMNHTDFIITSTFQEIAGSKDTVGQYESHTAFTLPGLYRVVHGIDVFDPKFNIVSPGADQTIYFPHTETSRRLTSFHTEIEELLYSSVENEEHICVLKDRSKPIIFTMARLDRVKNITGLVEWYGKNAKLRELVNLVVVAGDRRKESKDLEEKAEMKKMYSLIETYKLNGQFRWISSQMNRVRNGELYRVIADTKGAFVQPAVYEAFGLTVVEAMTCGLPTFATCNGGPAEIIVHGKSGFHIDPYHGDRAADLLVEFFEKVKVDPSHWDKISQAGLQRIEEKYTWQIYSQRLLTLTGVYGFWKHVSNLDRRESRRYLEMFYALKYRKLAESVPLAVE,OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,nadp+,0.2533,-0.596364810209452,s^(-1) +fold1_MD_idx001079,kcat,DLKcat,MKDTIVLYPNLGRGHLVSMVELGKLILTHHPSLSITILILTPPTTPSTTTTTLACDSNAQYIATVTATTPSITFHRVPLAALPFNTPFLPPHLLSLELTRHSTQNIAVALQTLAKASNLKAIVIAFMNFNDPKALTENLNNNVPTYFYYTSGASTLALLLYYPTIHPTLIEKKDTDQPLQIQIPGLSTITADDFPNECKDPLSYACQVFLQIAETMMGGAGIIVNTFEAIEEEAIRALSEDATVPPPLFCVGPVISAPYGEEDKGCLSWLNLQPSQSVVLLCFGSMGRFSRAQLKEIAIGLEKSEQRFLWVVRTELGGADDSAEELSLDELLPEGFLERTKEKGMVVRDWAPQAAILSHDSVGGFVTHCGWNSVLEAVCEGVPMVAWPLYAEQKMNRMVMVKEMKVALAVNENKDGFVSSTELGDRVRELMESDKGKEIRQRIFKMKMSAAEAMAEGGTSRASLDKLAKLWKQS,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O,sinapoyl aldehyde,1.0794,0.03318241372919496,s^(-1) +fold1_WT_idx001086,kcat,DLKcat,MNTDRRTLLKLTAGLLLSPLARGQASFPEPPVLKSREGLLEVRLKAAPTPVTVAGREARLWTYGGSFPGPTLRVRPGDTVRLELENLLPESTNLHWHGLPISPKVDDPFLEIPPRETWSYVFTVPQDLAGTFWYHPHLHGRVAPQLFAGLAGAIVVESPVDGIPELREAEEHLLVLKDLELASGRPAAHTPMDWINGKEGNLLLVNGASRPTLRASKATLRLRLLNASNARYYRLQLEGHPLYLIASDGGFLEEPYEVPELLLAPGERAEVLVRFQKEGAFRLLALPYDRGVHMMGGMEHMGHGGMAMGTSQRPQTLLTLVAPPRPKPLPLPKALAKLPALSPNQARVTRRITFTEDMMAGRFFINGKTFDHRRVDFRGRVGDLEVWELENQGDMDHPFHLHTHPFQVLSVNGKAFPYRALKDVVNLKAKEVVRLLVPLKDLPGKTVFHCHIVEHEDRGMMGVLEVG,COc1ccccc1O,coniferaldehyde,0.1605,-0.7945249632591092,s^(-1) +fold1_WT_idx001092,kcat,DLKcat,MAKFQSLLTFITLSLVASVYASIGPVADLTISNGAVSPDGFSRQAILVNDVFPSPLITGNKGDRFQLNVIDNMTNHTMLKSTSIHWHGFFQHGTNWADGPAFVNQCPISTGHAFLYDFQVPDQAGTFWYHSHLSTQYCDGLRGPIVVYDPQDPHKSLYDVDDDSTVITLADWYHLAAKVGPAVPTADATLINGLGRSISTLNADLAVITVTKGKRYRFRLVSLSCDPNHTFSIDGHSLTVIEADSVNLKPQTVDSIQIFAAQRYSFVLNADQDVDNYWIRALPNSGTRNFDGGVNSAILRYDGAAPVEPTTTQTPSTQPLVESALTTLEGTAAPGNPTPGGVDLALNMAFGFAGGRFTINGASFTPPTVPVLLQILSGAQSAQDLLPSGSVYSLPANADIEISLPATSAAPGFPHPFHLHGHTFAVVRSAGSSTYNYANPVYRDVVSTGSPGDNVTIRFRTDNPGPWFLHCHIDFHLEAGFAVVMAEDIPDVAATNPVPQAWSDLCPTYDALSPDDQ,COc1ccccc1O,nadph,26.7619,1.4275169435585369,s^(-1) +fold1_WT_idx001096,kcat,DLKcat,MQRRDFLKLTAAVGMASALPLWSRAVFAASRPALPIPSLLAADARNRIALRIQAGKTRFGALNATTWGYNGSLLGPALQLTQGKTVTVDITNQLAEETTLHRHGLEVPGEVDGGPQGVIAPGATRTVSFTPTQRAATCWFHPHQHGSTGRQVAMGLAGLVLIEDEESGRLLLPKQWGIDDVPVIVQDKKFTAAGEIDYQLDVMSAAVGWFGDTLLTNGALYPEHAAPRGWLRLRLLNGCNARSLNFATSDKRPLYVVASDGGLLAEPVKVDELPVLMGERFEVLVDTSDGKPFDLVTLPVSQMGMAVAPFDKPQPVLRVQPLVIPASGKLLDTLAALPALPSLTGLTQRQLQLSMDPMLDRMGLQALMEKYGDQAMAGMDHGMMGHGDMSDMGNMHHGDMSMNHGSGMEHGMSSGKGFDFHNANRINGKAFDMNEPMFAAARGQYERWVISGKGDMMLHPFHIHGTQFRILSENGKPPAAHRRGWKDTVRVEGDVSEVLVKFDHPAPKEFAYMAHCHLLEHEDTGMMLGFTV,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,nadph,1.2616,0.10092168032084647,s^(-1) +fold1_MD_idx001101,kcat,DLKcat,MENGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYGEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMYEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGMSTVPEVIVARHCGLRVFGFSLITNAVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLPDKAS,OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,nadph,16.3977,1.2147829366234204,s^(-1) +fold1_WT_idx001104,kcat,DLKcat,MTGITRRRLLSLGAGAAFLTAIRPFDSIAQDAHMGHGAASSATATAGRPLPLPPLIEPDASGVVKLKVQTGRHSFEEGSEAASAGINGAYLGPLVRLKNGETVTLSVENGMDEETTLHWHGLFVPSVLDGGPHNLIEAGAEWKPKVTVNQPASFNWFHPHLHGNTARQAHMGIAGLMVVTDGKDAERGLPEDYGVDDIPLVLQDRRVIEGDKVYQPDIMDLMHGFRGDKLIVNGVVSPEARVPVSIVRLRILNGANARNFHVRLSDNRPLLVIASDGGFIGKPEAVERLTISPGERYEVLVDFSKGEAADLLTYGDDSGGDDLHLMRFVVDSTLRGKITAVPDRLDGPDAADEKLSVKRRSFFFDERMAENMKLMMAKPPVDPHAGHNMGNMDMSSMSGAMDHDMHGARTSADAGPALEALTSGVEMAIAGKPFDMDRIDVEAKLGSWEIWDLTTKEMPHPFHIHGASFRILSLNGKAPPAHQSGWKDTALINGKAEILVHFDREGAKSHPFMFHCHVLEHEDVGMMAQFVTV,[Cu+2],d-glucuronate,,,s^(-1) +fold1_MD_idx001111,kcat,DLKcat,MENGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYGEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMYEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGASTVPEVIVARHCGLRVFGFSLITNKVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLPDKAS,OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,glyceraldehyde,17.8098,1.2506590424624529,s^(-1) +fold1_WT_idx001114,kcat,DLKcat,MPDIFQQEARGWLRCGAPPFAGAVAGLTTKHGGESKGPFASLNMGLHVGDDRTDVVNNRRRLAEWLAFPLERWVCCEQVHGADIQKVTKSDRGNGAQDFATAVLGVDGLYTDEAGVLLALCFADCVPIYFVAPSAGLVGLAHAGWRGTAGGIAGHMVRLWQTREHIAPSDIYVAIGPAIGPCCYTVDDRVVDSLRPTLPPESPLPWRETSPGQYALDLKEANRLQLLAAGVPNSHIYVSERCTSCEEALFFSHRRDRGTTGRMLAFIGRREEWT,COc1cccc(OC)c1O,glyceraldehyde,7.1847,0.8564086387103762,s^(-1) +fold1_WT_idx001124,kcat,DLKcat,MPDIFQQEARGWLRCGAPPFAGAVAGLTTKHGGESKGPFASLNMGLHVGDDRTVVVANRGRLAQWLSFPLERWVCCEQVHGADIRKVTKNERGNGAQDFATAVPGVDGLYTDEAEVLLALCFADCVPIYFVAPSAGLVGLAHAGWRGTAGGIAGHMVRLWQTREHIAPSDIYVAIGPAIGPCCYTVDDRVVDSLRPTLPPESPLPWRETSPGQYALDLKEANRLQLIAAGVPNSHIYVSERCTSCEEALFFSHRRDRGTTGRMLAFIGRREETA,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,nadph,32.7603,1.515347870125866,s^(-1) +fold1_WT_idx001127,kcat,DLKcat,MDRRKFIKTSLFSALGFSVGGLSLLSCGGGGTTGSSSGQGSGTLSKQSLNIPGYFLFPDGQRVSITAKWTTLEVIPGKSTDMLVYEIDNEYNPVIFLRKGQTFSADFVNNSGEDSIIHWHGFRAPWKSDGHPYYAVKDGETYSYPDFTIIDRSGTYFYHPHPHGRTGYQVYYGLAGMIIIEDEDEDNLKQALDLEYGVIDIPLIIQDKTFDSSGQLVYNPMGHMGFWGDTILVNLTPNPYMDVERKIYRFRILNGSNARPYRLALLRGNQRMRFWVIGVEGGLLDTPKEVNEILVAPGERIDILVDFRDASVNDVIKLYNFPHNLIGMGMIGMRMGMGMERGMGMGNGMNMDMGMADNSEFEVMEFRVTKDSAYDKSIPQRLSEVTPINTDGAQVQRITLGMRRMVFTINGETWEDGYANPQDINNPKVLFEQNNGDVVIIEYVNNTGMYHPMHIHGFQFQVLERSLGPLRATDLGWKDTVIVAPMETVRIAVDMSHPYNEHQIYLLHCHILEHHDEGMMVNYRVNA,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,nadph,18.6453,1.2705693754847438,s^(-1) +fold1_MD_idx001130,kcat,DLKcat,MKPYQRQFIEFALNKQVLKFGEFTLKSGRKSPYFFNAGLFNTGRDLALLGRFYAEALVDSGIEFDLLFGPAYKGIPIATTTAVALAEHHDKDLPYCFNRKEAQDHGEGGSLVGSALQGRVMLVDDVITAGTAIRESMEIIQAHGATLAGVLISLDRQERGRGEISAIQEVERDYGCKVISIITLKDLIAYLEEKPDMAEHLAAVRAYREEFGV,O=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O,nadph,1.6241,0.21061276635289772,s^(-1) +fold1_WT_idx001133,kcat,DLKcat,MNLEKFVDELPIPEVAEPVKKNPRQTYYEIAMEEVFLKVHSDLPPTKLWTYNGGLPGPTIKANRNEKVKVKWMNKLPLKHFLPVDHTIHAGHHDEPEVKTVVHLHGGVTPASSDGYPEAWFSRDFEATGPFFEREVYEYPNHQQACTLWYHDHAMALTRLNVYAGLAGFYLISDAFEKSLELPKDEYDIPLMIMDRTFQEDGALFYPSRPNNTPEDSDLPDPSIVPFFCGETILVNGKVWPYLEVEPRKYRFRILNASNTRTYELHLDNDATILQIGSDGGFLPRPVHHQSFSIAPAERFDVIIDFSAYENQTIVLKNKAGCGQEVNPETDANIMQFKVTRPLKGRAAKTLRPIFKPLPPLRPSRADNERTLTLTGTQDKYGRPILLLDNQFWNDPVTENPRLGSVEVWNIVNPTRGTHPIHLHLVQFRVIDRRPFDTDIYQSTGEIVYTGPNEAPPLHEQGYKDTIQAHAGEVIRIIARFVPYSGRYVWHCHILEHEDYDMMRPMDIIQ,Nc1c(N=Nc2ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc2)c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3)c([O-])c12.[Na+].[Na+].[Na+].[Na+],nadph,,,s^(-1) +fold1_MD_idx001143,kcat,DLKcat,MKPYQRQFIEFALNKQVLQFGEFTLKSGRKSPYFFNAGLFNTGRDLALLGRFYAEALVDSGIEFDLLFGPAYKGIPIATTTAVALAEHHDKDLPYCFNRKEAKDHGEGGSLVGSALQGRVMLVDDVITAGTAIRESMEIIQAHGATLAGVLISLDRQERGRGEISAIQEVERDYGCKVISIITLKDLIAYLEEKPDMAEHLAAVRAYREEFGV,O=P([O-])([O-])OP(=O)([O-])[O-],dihydroxyacetone,15.6131,1.1934891413218038,s^(-1) +fold1_WT_idx001144,kcat,DLKcat,MKLNRRDFVRLAAMSVFAQPVLAALPSVEEARRFRLELRPEQRNWIPQSEMPVDLWGLSDSQLTLRQGEPVEIEVVNQLPEPTTLHWHGLRIENAMDGVSGLTQEPIPPGGTFTYRFTPEDAGTFWAHSHHKTYEQLARGLYLPVVVEEKIASDTDQDILMVIDDWRVNNEGQLDSESLGSLHEWAHGGRLGNFLTINKEVQPSFTVKAGSRVRLRLLNTANARIFAVDLPEVPAWILAKDGQPLANLMQVTETVVMAPAERYDLILDIPRDAEGQLSVTMPTDRAPIEMAYLQVEGLHESERVQSPDPLPANPIEEISPDQIPDHKLVLDMTGGAMGSMTQAVYNGQQMSMQELIQHRQIWAFNGVANRPLDPLLEARSGELVEIEIINNTGWAHGMHLHGHHFKADLARYNPDLWHDTLLMDSGESSRIRFIAGKPGSWLLHCHMIEHQAAGMVSWIKVIG,[Cu+2],d-lactaldehyde,,,s^(-1) +fold1_WT_idx001152,kcat,DLKcat,MKVIVLGSSHGGYEAVEELLNLHPDAEIQWYEKGDFISFLSCGMQLYLEGKVKDVNSVRYMTGEKMESRGVNVFSNTEITAIQPKEHQVTVKDLVSGEERVENYDKLIISPGAVPFELDIPGKDLDNIYLMRGRQWAIKLKQKTVDPEVNNVVVIGSGYIGIEAAEAFAKAGKKVTVIDILDRPLGVYLDKEFTDVLTEEMEANNITIATGETVERYEGDGRVQKIVTDKNAYDADLVVVAVGVRPNTAWLKGTLELHPNGLIKTDEYMRTSEPDVFAVGDATLIKYNPADTEVNIALATNARKQGRFAVKNLEEPVKPFPGVQGSSGLAVFDYKFASTGINEVMAQKLGKETKAVTVVEDYLMDFNPDKQKAWFKLVYDPETTQILGAQLMSKADLTANINAISLAIQAKMTIEDLAYADFFFQPAFDKPWNIINTAALEAVKQER,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,p-nitrobenzaldehyde,1.065,0.027349607774756503,s^(-1) +fold1_WT_idx001153,kcat,DLKcat,MKVIVLGSSHGGYEAVEELLNLHPDAEIQWYEKGDFISFLSCGMQLYLEGKVKDVNSVRYMTGEKMESRGVNVFSNTEITAIQPKEHQVTVKDLVSGEERVENYDKLIISPGAVPFELDIPGKDLDNIYLMRGRQWAIKLKQKTVDPEVNNVVVIGSGYIGIEAAEAFAKAGKKVTVIDILDRPLGVYLDKEFTDVLTEEMEANNITIATGETVERYEGDGRVQKIVTDKNAYDADLVVVAVGVRPNTAWLKGTLELHPNGLIKTDEYMRTSEPDVFAVGDATLIKYNPADTEVNIALATNARKQGRFAVKNLEEPVKPFPGVQGSSGLAVFDYKFASTGINEVMAQKLGKETKAVTVVEDYLMDFNPDKQKAWFKLVYDPETTQILGAQLMSKADLTANINAISLAIQAKMTIEDLAYADFFFQPAFDKPWNIINTAALEAVKQER,CC1=CC(=O)c2c(O)cccc2C1=O,p-nitrobenzaldehyde,2.0651,0.31494108669298343,s^(-1) +fold1_WT_idx001156,kcat,DLKcat,MKVIVLGSSHGGYEAVEELLNLHPDAEIQWYEKGDFISFLSCGMQLYLEGKVKDVNSVRYMTGEKMESRGVNVFSNTEITAIQPKEHQVTVKDLVSGEERVENYDKLIISPGAVPFELDIPGKDLDNIYLMRGRQWAIKLKQKTVDPEVNNVVVIGSGYIGIEAAEAFAKAGKKVTVIDILDRPLGVYLDKEFTDVLTEEMEANNITIATGETVERYEGDGRVQKIVTDKNAYDADLVVVAVGVRPNTAWLKGTLELHPNGLIKTDEYMRTSEPDVFAVGDATLIKYNPADTEVNIALATNARKQGRFAVKNLEEPVKPFPGVQGSSGLAVFDYKFASTGINEVMAQKLGKETKAVTVVEDYLMDFNPDKQKAWFKLVYDPETTQILGAQLMSKADLTANINAISLAIQAKMTIEDLAYADFFFQPAFDKPWNIINTAALEAVKQER,O=C1C(Cl)=C(Cl)C(=O)c2ccccc21,p-nitrobenzaldehyde,3.9459,0.5961460748344449,s^(-1) +fold1_WT_idx001165,kcat,DLKcat,MSFKTLSALALALGAAVQFASAAVPLVQKRATCDDGRTTANAACCILFPILDDIQENLFDGAQCGEEVHESLRLTFHDAIGFSPTLGGGGADGSIIAFDTIETNFPANAGIDEIVSAQKPFVAKHNISAGDFIQFAGAVGVSNCPGGVRIPFFLGRPDAVAASPDHLVPEPFDSVDSILARMGDAGFSPVEVVWLLASHSIAAADKVDPSIPGTPFDSTPGVFDSQFFIETQLKGRLFPGTADNKGEAQSPLQGEIRLQSDHLLARDPQTACEWQSMVNNQPKIQNRFAATMSKMALLGQDKTKLIDCSDVIPTPPALVGAAHLPAGFSLSDVEQACAATPFPALTADPGPVTSVPPVPGS,OO,16-ketoestrone,1174.3379,3.069793077312796,s^(-1) +fold1_WT_idx001179,kcat,DLKcat,MNPSLNAFRPGRLLVAASLTASLLSLSVQAATLTRDNGAPVGDNQNSQTAGPNGSVLLQDVQLLQKLQRFDRERIPERVVHARGTGAHGEFVASADISDLSMAKVFRKGEKTPVFVRFSAVVHGNHSPETLRDPRGFATKFYTADGNWDLVGNNFPTFFIRDAIKFPDMVHAFKPDPRSNLDDDSRRFDFFSHVPEATRTLTLLYSNEGTPASYREMDGNSVHAYKLVNARGEVHYVKFHWKSLQGQKNLDPKQVAEVQGRDYSHMTNDLVSAIRKGDFPKWDLYIQVLKPEDLAKFDFDPLDATKIWPGIPERKIGQMVLNRNVDNFFQETEQVAMAPSNLVPGIEPSEDRLLQGRLFAYADTQMYRVGANGLGLPVNRPRSEVNTVNQDGALNAGHSTSGVNYQPSRLDPREEQASARYVRTPLSGTTQQAKIQREQNFKQTGELFRSYGKKDQADLIASLGGALAITDDESKYIMLSYFYKADSDYGTGLAKVAGADLQRVRQLAAKLQD,OO,1-butanol,16579.7285,4.219577414518401,s^(-1) +fold1_WT_idx001194,kcat,DLKcat,MKTQTKVMGGHVLLTVFTLCMLCSAVRAQLSPDIYAKSCPNLLQIVRDQVKIALKAEIRMAASLIRLHFHDCFVNGCDASVLLDGTNSEKLAIPNVNSVRGFEVIDTIKAAVENACPGVVSCADILTLAARDSVYLSGGPQWRVALGRKDGLVANQSSANNLPSPFEPLDAIIAKFAAVGLNVTDVVALSGAHTFGQAKCDLFSNRLFNFTGAGTPDSTLETTLLSDLQTVCPIGGNGNKTAPLDRNSTDAFDNNYFKNLLEGKGLLSSDQILFSSDLAVNTTKRLVEAYSRSQYLFFRDFTCSMIRMGSLVNGASGEVRTNCRVIN,OO,nad+,2038.3324,3.3092750077933077,s^(-1) +fold1_WT_idx001200,kcat,DLKcat,QLNATFYSGTCPNASAIVRSTIQQAFQSDTRIGASLIRLHFHDCFVDGCDASILLDDSGSIQSEKNAGPNANSARGFNVVDNIKTALENTCPGVVSCSDILALASEASVSLTGGPSWTVLLGRRDSLTANLAGANSAIPSPFEGLSNITSKFSAVGLNTNDLVALSGAHTFGRARCGVFNNRLFNFSGTNGPDPTLNSTLLSSLQQLCPQNGSASTITNLDLSTPDAFDNNYFANLQSNNGLLQSDQELFSTLGSATIAVVTSFASNQTLFFQAFAQSMINMGNISPLTGSNGEIRLDCKKVDGS,O=N[O-],imp,12.8326,1.1083146572522216,s^(-1) +fold1_MD_idx001201,kcat,DLKcat,MSKAIKYYYDFLSQPSRALWIAMKLGKTPFEDCPVALRKQEQLTDEYRSINRFQKVPAIVDGKFQLGESVSIVRYLADKGVFSEQLYPKTLEERARVDEFLEWQHFNVRLVCSLFFRQVWLLPAKGLAPAPKPEAVKKLIKDVESNLGLLERLWLEKDFLVGDKLTVADIFGSSEINQMKLCQYNVNEKQFPKVAKWMERVRDATNPYYDEAHSFVYKTSQQAVKAKN,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,imp,1.3787,0.13946977558942997,s^(-1) +fold1_WT_idx001204,kcat,DLKcat,MHSPSSTSFTWILITLGCLAFYASLSDAQLTPTFYDTSCPNVSNIVRDIIINELRSDPRITASILRLHFHDCFVNGCDASILLDNTTSFLTEKDALGNANSARGFPTVDRIKAAVERACPRTVSCADVLTIAAQQSVNLAGGPSWRVPLGRRDSLQAFLDLANANLPAPFFTLPQLKDAFAKVGLDRPSDLVALSGGHTFGKNQCRFIMDRLYNFSNTGLPDPTLNTTYLQTLRQQCPLNGNQSVLVDFDLRTPTVFDNKYYVNLKEQKGLIQSDQELFSSPNATDTIPLVRSFADGTQKFFNAFVEAMNRMGNITPLTGTQGEIRLNCRVVNSNSLLHDIVEVVDFVSSM,N[C@@H](CO)Cc1ccc(O)cc1,h2o,44.0301,1.6437496718188007,s^(-1) +fold1_WT_idx001209,kcat,DLKcat,MVSQETIKHVKDLIAENEIFVASKTYCPYCHAALNTLFEKLKVPRSKVLVLQLNDMKEGADIQAALYEINGQRTVPNIYINGKHIGGNDDLQELRETGELEELLEPILAN,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,3-acetylpyridine-adenine dinucleotide,16.9853,1.2300732219269161,s^(-1) +fold1_MD_idx001211,kcat,DLKcat,MEAKIDELINNDPVWSSQNESLISKPYNHILLKPGKNFRLNLIVQINRVMNLPKDQLAIVSQIVELLHNSSLLIDDIEDNAPLRRGQTTSHLIFGVPSTINTANYMAFRAMQLVSQLTTKEPLYHNLITIFNEELINLARGQGLDIYWRDFLPEIIPTQEMYLNMVMNKTGGLFRLTLRLMEALSPSSHHGHSLVPFINLLGIIYQIRDDYLNLKDFQMSSEKGFAEDITEGKLSFPIVHALNFTKTKGQTEQHNEILRILLLRTSDKDIKLKLIQILEFDTNSLAYTKNFINQLVNMIKNDNENKYLPDLASHSDTATNLHDELLYIIDHLSEL,C=C(C)CCOP(=O)(O)OP(=O)(O)O,nad+,0.446,-0.35066514128785814,s^(-1) +fold1_WT_idx001221,kcat,DLKcat,MPVDKNLRDLEPGIHTDLEGRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQHQTSELWLKLLAHELRAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVLETLTPSEYMGFRDVLGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAGQARLREVLEAPSLYEEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPVFERIYENTDRYWREYSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTGGSSGVGFLQQALALTFFPELFDVRTSVGVDNRPPQGSADAGKR,O=O,tropinone,14.68,1.1667260555800518,s^(-1) +fold1_MD_idx001222,kcat,DLKcat,MMLSATQPLSEKLPAHGCRHVAIIMDGNGRWAKKQGKIRAFGHKAGAKSVRRAVSFAANNGIEALTLYAFSSENWNAPAQEVSALMELFVWALDSEVKSLHRHNVRLRIIGDTSRFNSRLQERIRKSEALTAGNTGLTLNIAANYGGRWDIVQGVRQLAEKVQQGNLQPDQIDEEMLNQHVCMHELAPVDLVIRTGGEHRISNFLLWQIAYAELYFTDVLWPDFDEQDFEGALNAFANRERRFGGTEPGDETA,C=C(C)CCOP(=O)(O)OP(=O)(O)O,nadph,0.0412,-1.3851027839668655,s^(-1) +fold1_WT_idx001222,kcat,DLKcat,MPVDKNLRDLEPGIHTDLEGRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQHQTSELWLKLLAHELRAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVLETLTPSEYMGFRDVLGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAGQARLREVLEAPSLYEEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPVFERIYENTDRYWREYSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTGGSSGVGFLQQALALTFFPELFDVRTSVGVDNRPPQGSADAGKR,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,nadph,8.6358,0.9363025757763463,s^(-1) +fold1_WT_idx001227,kcat,DLKcat,MFSAGHKIKGTVVLMPKNELEVNPDGSAVDNLNAFLGRSVSLQLISATKADAHGKGKVGKDTFLEGINTSLPTLGAGESAFNIHFEWDGSMGIPGAFYIKNYMQVEFFLKSLTLEAISNQGTIRFVCNSWVYNTKLYKSVRIFFANHTYVPSETPAPLVSYREEELKSLRGNGTGERKEYDRIYDYDVYNDLGNPDKSEKLARPVLGGSSTFPYPRRGRTGRGPTVTDPNTEKQGEVFYVPRDENLGHLKSKDALEIGTKSLSQIVQPAFESAFDLKSTPIEFHSFQDVHDLYEGGIKLPRDVISTIIPLPVIKELYRTDGQHILKFPQPHVVQVSQSAWMTDEEFAREMIAGVNPCVIRGLEEFPPKSNLDPAIYGDQSSKITADSLDLDGYTMDEALGSRRLFMLDYHDIFMPYVRQINQLNSAKTYATRTILFLREDGTLKPVAIELSLPHSAGDLSAAVSQVVLPAKEGVESTIWLLAKAYVIVNDSCYHQLMSHWLNTHAAMEPFVIATHRHLSVLHPIYKLLTPHYRNNMNINALARQSLINANGIIETTFLPSKYSVEMSSAVYKNWVFTDQALPADLIKRGVAIKDPSTPHGVRLLIEDYPYAADGLEIWAAIKTWVQEYVPLYYARDDDVKNDSELQHWWKEAVEKGHGDLKDKPWWPKLQTLEDLVEVCLIIIWIASALHAAVNFGQYPYGGLIMNRPTASRRLLPEKGTPEYEEMINNHEKAYLRTITSKLPTLISLSVIEILSTHASDEVYLGQRDNPHWTSDSKALQAFQKFGNKLKEIEEKLVRRNNDPSLQGNRLGPVQLPYTLLYPSSEEGLTFRGIPNSISI,Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1,epitestosterone,0.3402,-0.4682656907234498,s^(-1) +fold1_WT_idx001235,kcat,DLKcat,MKKGVLRPGHIQLRVLNLESALAHYRDLLGLIEVDRDDFGRVYLKAWTEVDKFSLVLREADEPGMDFMGFKVVDEDALRQLERDLMAYGCAVEQLPAGELNSCGRRVRFQAPSGHHFELYADKEYTGKWGVNEVNPEAWPRDLKGMAAVRFDHALMYGDELPATYDLFTKVLGFYLAEQVLDENGTRVAQFLSLSTKAHDVAFIHHPEKGRLHHVSFHLETWEDVLRAADLISMTDTSIDIGPTRHGLTHGKTIYFFDPSGNRNEVFCGGDYNYPDHKPVTWTTDQLGKAIFYHDRILNERFMTVLT,O=[N+]([O-])c1ccc(O)c(O)c1,nadp+,2.4213,0.3840486020286183,s^(-1) +fold1_MD_idx001244,kcat,DLKcat,MASRIAKDVTELIGNTPLVYLNNVAEGCVGRVAAKLEMMEPCSSVKDRIGFSMISDAEKKGLIKPGESVLIEPTSGNTGVGLAFTAAAKGYKLIITMPASMSTERRIILLAFGVELVLTDPAKGMKGAIAKAEEILAKTPNGYMLQQFENPANPKIHYETTGPEIWKGTGGKIDGFVSGIGTGGAITGAGKYLKEQNANVKLYGVEPVESAILSGGKPGPHKIQGIGAGFIPSVLNVDLIDEVVQVSSDESIDMARQLALKEGLLVGISSGAAAAAAIKLAQRPENAGKLFVAIFPSFGERYLSTVLFDATRKEAEAMTFEA,[S-2],"17alpha,21-dihydroxy-5beta-pregnane-3,11,20-trione",366.5577,2.564142346833204,s^(-1) +fold1_MD_idx001246,kcat,DLKcat,MASRIAKDVTELIGNTPLVYLNNVAEGCVGRVAAKLEMMEPCSSVKDRIGFSMISDAEKKGLIKPGESVLIEPTAGNTGVGLAFTAAAKGYKLIITMPASMSTERRIILLAFGVELVLTDPAKGMKGAIAKAEEILAKTPNGYMLQQFENPANPKIHYETTGPEIWKGTGGKIDGFVSGIGTGGTITGAGKYLKEQNANVKLYGVEPVESAILSGGKPGPHKIQGIGAGFIPSVLNVDLIDEVVQVSSDESIDMARQLALKEGLLVGISSGAAAAAAIKLAQRPENAGKLFVAIFPSFGERYLSTVLFDATRKEAEAMTFEA,[S-2],"5beta-androstane-3,17-dione",0.7362,-0.13300418688935214,s^(-1) +fold1_WT_idx001246,kcat,DLKcat,MKTLCTHSLPKEKMPYLLRSGEGERYLFGRQVATVMANGRSTGDLFEIVLLSGGKGDAFPLHVHKDTHEGILVLDGKLELTLDGERYLLISGDYANIPAGTPHSYRMQSHRTRLVSYTMKGNVAHLYSVIGNPYDHAEHPPYASEEVSNERFAEAAAVADIVFLDEAKPACSAKLAELTELPDGAVPYVLESGEGDRLLTGDQLHRIVAAQKNTDGQFIVVSSEGPKGDRIVDHYHEYHTETFYCLEGQMTMWTDGQEIQLNPGDFLHVPANTVHSYRLDSHYTKMVGVLVPGLFEPFFRTLGDPYEGHIFPCEPQALRFDRILQNIEALDLKVMKP,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,"5beta-androstane-3,17-dione",6.0718,0.7833174578269999,s^(-1) +fold1_MD_idx001247,kcat,DLKcat,MASRIAKDVTELIGNTPLVYLNNVAEGCVGRVAAKLEMMEPCSSVKDRIGFSMISDAEKKGLIKPGESVLIEPTTGNTGVGLAFTAAAKGYKLIITMPASMSTERRIILLAFGVELVLTDPAKGMKGAIAKAEEILAKTPNGYMLQQFENPANPKIHYETTGPEIWKGTGGKIDGFVSGIGTGGTITGAGKYLKEQNANVKLYGVEPVESAILSGGKPGPHKIQGIGAGFIPSVLNVDLIDEVVQVSSDESIDMARQLALKEGLLVGISSGAAAAAAIKLAQRPENAGKLFVAIFPSFGERYLSTVLFDATRKEAEAMTFEA,[S-2],"5beta-androstane-3,17-dione",0.5292,-0.2763801644845366,s^(-1) +fold1_WT_idx001249,kcat,DLKcat,MGRYRIRVATGAWLFSGSYNRVQLWLVGTRGEAELELQLRPARGEEEEFDHDVAEDLGLLQFVRLRKHHWLVDDAWFCDRITVQGPGACAEVAFPCYRWVQGEDILSLPEGTARLPGDNALDMFQKHREKELKDRQQIYCWATWKEGLPLTIAADRKDDLPPNMRFHEEKRLDFEWTLKAGALEMALKRVYTLLSSWNCLEDFDQIFWGQKSALAEKVRQCWQDDELFSYQFLNGANPMLLRRSTSLPSRLVLPSGMEELQAQLEKELQNGSLFEADFILLDGIPANVIRGEKQYLAAPLVMLKMEPNGKLQPMVIQIQPPNPSSPTPTLFLPSDPPLAWLLAKSWVRNSDFQLHEIQYHLLNTHLVAEVIAVATMRCLPGLHPIFKFLIPHIRYTMEINTRARTQLISDGGIFDKAVSTGGGGHVQLLRRAAAQLTYCSLCPPDDLADRGLLGLPGALYAHDALRLWEIIARYVEGIVHLFYQRDDIVKGDPELQAWCREITEVGLCQAQDRGFPVSFQSQSQLCHFLTMCVFTCTAQHAAINQGQLDWYAWVPNAPCTMRMPPPTTKEDVTMATVMGSLPDVRQACLQMAISWHLSRRQPDMVPLGHHKEKYFSGPKPKAVLNQFRTDLEKLEKEITARNEQLDWPYEYLKPSCIENSVTI,CCCCC[C@@H](/C=C/C=C\CCCCCCCC(=O)O)OO,3beta-hydroxyandrost-5-en-17-one,102.2621,2.0097147069221784,s^(-1) +fold1_WT_idx001250,kcat,DLKcat,MGLYRIRVSTGASLYAGSNNQVQLWLVGQHGEAALGKRLWPARGKETELKVEVPEYLGPLLFVKLRKRHLLKDDAWFCNWISVQGPGAGDEVRFPCYRWVEGNGVLSLPEGTGRTVGEDPQGLFQKHREEELEERRKLYRWGNWKDGLILNMAGAKLYDLPVDERFLEDKRVDFEVSLAKGLADLAIKDSLNVLTCWKDLDDFNRIFWCGQSKLAERVRDSWKEDALFGYQFLNGANPVVLRRSAHLPARLVFPPGMEELQAQLEKELEGGTLFEADFSLLDGIKANVILCSQQHLAAPLVMLKLQPDGKLLPMVIQLQLPRTGSPPPPLFLPTDPPMAWLLAKCWVRSSDFQLHELQSHLLRGHLMAEVIVVATMRCLPSIHPIFKLIIPHLRYTLEINVRARTGLVSDMGIFDQIMSTGGGGHVQLLKQAGAFLTYSSFCPPDDLADRGLLGVKSSFYAQDALRLWEIIYRYVEGIVSLHYKTDVAVKDDPELQTWCREITEIGLQGAQDRGFPVSLQARDQVCHFVTMCIFTCTGQHASVHLGQLDWYSWVPNAPCTMRLPPPTTKDATLETVMATLPNFHQASLQMSITWQLGRRQPVMVAVGQHEEEYFSGPEPKAVLKKFREELAALDKEIEIRNAKLDMPYEYLRPSVVENSVAI,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-],3beta-hydroxyandrost-5-en-17-one 3-sulfate,16.7955,1.2251929372642385,s^(-1) +fold1_WT_idx001258,kcat,DLKcat,MALSKISPTEGSRRILEDHHIDEDVGFALPHPLVELPDAYSPWVLVARNLPVLIENGQLREEVEKLPTLSTDGLRGHRLQRLAHLALGYITMAYVWNRGDDDVRKVLPRNIAVPYCELSEKLGLPPILSYADCVLANWKKKDPNGPMTYENMDILFSFPGGDCDKGFFLVSLLVEIAASPAIKAIPTVSSAVERQDLKALEKALHDIATSLEKAKEIFKRMRDFVDPDTFFHVLRIYLSGWKCSSKLPEGLLYEGVWDTPKMFSGGSAGQSSIFQSLDVLLGIKHEAGKESPAEFLQEMREYMPPAHRNFLFFLESAPPVREFVISRHNEDLTKAYNECVNGLVSVRKFHLAIVDTYIMKPSKKKPTDGDKSEEPSNVESRGTGGTNPMTFLRSVKDTTEKALLSWP,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,(1s)-(+)-camphorquinone,0.3741,-0.42701229180179495,s^(-1) +fold1_MD_idx001259,kcat,DLKcat,MTGLYELVWRVLHALLCLHRTLTSWLRVRFGTWNWIWRRCCRAASAAVLAPLGFTLRKPPAVGRNRRHHRHPRGGSCLAAAHHRMRWRADGRSLEKLPVHMGLVITEVEQEPSFSDIASLVVWCMAVGISYISVYDHQGIFKRNNSRLMDEILKQQQELLGLDCSKYSPEFANSNDKDDQVLNCHLAVKVLSPEDGKADIVRAAQDFCQLVAQKQKRPTDLDVDTLASLLSSNGCPDPDLVLKFGPVDSTLGFLPWHIRLTEIVSLPSHLNISYEDFFSALRQYAACEQHLGK,C=C(C)CCOP(=O)(O)OP(=O)(O)O,"9,10-phenanthroquinone",1.1673,0.06718248552340496,s^(-1) +fold1_MD_idx001263,kcat,DLKcat,MNLEKINELTAQDMAGVNAAILEQLNSDVQLINQLGYYIVSGGGKRIRPMIAVLAARAVGYEGNAHVTIAALIEFIHTATLLHDDVVDESDMARGKATANAAFGNAASVLVGDFIYTRAFQMMTSLGSLKVLEVMSEAVNVIAEGEVLQLMNVNDPDITEENYMRVIYSKTARLFEAAAQCSGILAGCTPEEEKGLQDYGRYLGTAFQLIDDLLDYNADGEQLGKNVGDDLNEGKPTLPLLHAMHHGTPEQAQMIRTAIEQGNGRHLLEPVLEAMNACGSLEWTRQRAEEEADKAIAALQVLPDTPWREALIGLAHIAVQRDR,C=C(C)CCOP(=O)(O)OP(=O)(O)O,4-nitroacetophenone,0.0002,-3.6989700043360187,s^(-1) +fold1_WT_idx001264,kcat,DLKcat,MRYTPEVSLDEYGVSLQNGFLPHSPPLKTMESPYYWPWEHIVSDLPDHIRFRTIRQAVETLPVLSTSKLQGEPEWRRAYLLLAYLTHAYIWGGEKPKDVLPPAISSPFLEVSSHLELPPCATYAALNLWNYATSDPNADLTDPDLLSVTASFTGTKDEEWFLMISVALEAKGAQLIPLMLDTIHAVSIDDAQLACDSLLALSEGLKELRKLLERMYEKNRPSVFYHQLRPLLAGSKNMASAGLPNGVFYDIGDGQGQWHQYSGGSNAQSSLIQTFDIFLGVEHIATGGMKTNDAVQPRAKNGFMQEMRNYMPGPHRRFLEMLTRVSNVRAYALSHKANSPIRDAYNAAVMSLGVFRDSHIQIVTRYIIMAAKAKPPTNESTQVNLATSTTTHMRDKNEKLTGGIHGTGGTDLIPFLKQTRDTTKATASYD,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,4-nitroacetophenone,29.0289,1.46283057930459,s^(-1) +fold1_MD_idx001285,kcat,DLKcat,MNSNKELMQRRSQAIPRGVGQIHPIFADRAENCRVWDVEGREYLDFAGGQAVLNTGHLHPKVVAAVEAQLKKLSHTCFQVLAYEPYLELCEIMNQKVPGDFAKKTLLVTTGSEAVENAVKIARAATKRSGTIAFSGAYHGRTHYTLALTGKVNPYSAGMGLMPGHVYRALYPCPLHGISEDDAIASIHRIFKNDAAPEDIAAIVIEPVQGEGGFYASSPAFMQRLRALCDEHGIMLIADEVQSGAGRTGTLFAMEQMGVAPDLTTFAKSIAGGFPLAGVTGRAEVMDAVAPGGLGGTYAGNPIACVAALEVLKVFEQENLLQKANDLGQKLKDGLLAIAEKHPEIGDVRGLGAMIAIELFEDGDHNKPDAKLTAEIVARARDKGLILLSCGPYYNVLRILVPLTIEDAQIRQGLEIISQCFDEAKQ,NCCCC(=O)O,nadph,0.7893,-0.10275789719463461,s^(-1) +fold1_MD_idx001287,kcat,DLKcat,MNSNKELMQRRSQAIPRGVGQIHPIFADRAENCRVWDVEGREYLDFAGGIAVLNTGHLHPKVVAAVEAQLKKLSHTCFQVLAYEPYLELCEIMNQKVPGDFAKKTLLVTTGSEAVENAVKIARAATKRSGTIAFSGAYHGRTHYTLALTGKVNPYSAGMGLMPGHVYRALYPCPLHGISEDDAIASIHRIFKNDAAPEDIAAIVIEPVQGEGGFYASSPAFMQRLRALCDEHGIMLIADEAQSGAGRTGTLFAMEQMGVAPDLTTFAKSIAGGFPLAGVTGRAEVMDAVAPGGLGGTYAGNPIACVAALEVLKVFEQENLLQKANDLGQKLKDGLLAIAEKHPEIGDVRGLGAMIAIELFEDGDHNKPDAKLTAEIVARARDKGLILLSCGPYYNVLRILVPLTIEDAQIRQGLEIISQCFDEAKQ,O=C([O-])CCC(=O)[O-],nadph,0.5189,-0.2849163293050727,s^(-1) +fold1_WT_idx001289,kcat,DLKcat,MHFPGHSSKKEESAQAALTKLNSWFPTTKNPVIISAPMYLIANGTLAAEVSKAGGIGFVAGGSDFRPGSSHLTALSTELASARSRLGLTDRPLTPLPGIGVGLILTHTISVPYVTDTVLPILIEHSPQAVWLFANDPDFEASSEPGAKGTAKQIIEALHASGFVVFFQVGTVKDARKAAADGADVIVAQGIDAGGHQLATGSGIVSLVPEVRDMLDREFKEREVVVVAAGGVADGRGVVGALGLGAEGVVLGTRFTVAVEASTPEFRRKVILETNDGGLNTVKSHFHDQINCNTIWHNVYDGRAVRNASYDDHAAGVPFEENHKKFKEAASSGDNSRAVTWSGTAVGLIKDQRPAGDIVRELREEAKERIKKIQAFAA,CCCC[N+](=O)[O-],nadph,3.4516,0.5380204603171288,s^(-1) +fold1_MD_idx001293,kcat,DLKcat,MSSTHQLVSSMISSSSSTFLAPSNFNLRTRNACLPMAKRVNTCKCVATPQEKIEYKTKVSRNSNMSKLQAGYLFPEIARRRSAHLLKYPDAQVISLGIGDTTEPIPEVITSAMAKKAHELSTIEGYSGYGAEQGAKPLRAAIAKTFYGGLGIGDDDVFVSDGAKCDISRLQVMFGSNVTIAVQDPSYPAYVDSSVIMGQTGQFNTDVQKYGNIEYMRCTPENGFFPDLSTVGRTDIIFFCSPNNPTGAAATREQLTQLVEFAKKNGSIIVYDSAYAMYMSDDNPRSIFEIPGAEEVAMETASFSKYAGFTGVRLGWTVIPKKLLYSDGFPVAKDFNRIICTCFNGASNISQAGALACLTPEGLEAMHKVIGFYKENTNIIIDTFTSLGYDVYGGKNASYVWVHFPNQSSWDVFAEILEKTHVVTTPGSGFGPGGEGFVRVSAFGHRENILEACRRFKQLYK,O=C(O)CCC(=O)C(=O)O,nadph,0.4923,-0.30777016422724435,s^(-1) +fold1_MD_idx001297,kcat,DLKcat,MKPLSWSEAFGKGAGRIQAETIRELLKLTQRPGILSFAGGLPAPELFPKEEAAEAAARILREKGEVALQYSPTEGYAPLRAFVAEWIGVRPEEVLITTGSQQALDLVGKVFLDEGSPVLLEAPSYMGAIQAFRLQGPRFLTVPAGEEGPDLDALEEVLKRERPRFLYLIPSFQNPTGGLTPLPARKRLLQMVMERGLVVVEDDAYRELYFGEARLPSLFELAREAGYPGVIYLGSFSKVLSPGLRVAFAVAHPEALQKLVQAKQGADLHTPMLNQMLVHELLKEGFSERLERVRRVYREKAQAMLHALDREVPKEVRYTRPKGGMFVWMELPKGLSAEGLFRRALEENVAFVPGGPFFANGGGENTLRLSYATLDREGIAEGVRRLGRALKGLLALV,N[C@@H](CCCC(=O)O)C(=O)O,nadph,1.3531,0.1313298940428098,s^(-1) +fold1_MD_idx001300,kcat,DLKcat,MKPLSWSEAFGKGAGRIQASTIQELLKLTQRPGILSFAGGLPAPELFPKEEAAEAAARILREKGEVALQYSPTEGYAPLRAFVAEWIGVRPEEVLITTGSQQALDLVGKVFLDEGSPVLLEAPSYMGAIQAFRLQGPRFLTVPAGEEGPDLDALEEVLKRERPRFLYLIPSFQNPTGGLTPLPARKRLLQMVMERGLVVVEDDAYRELYFGEARLPSLFELAREAGYPGVIYLGSFSKVLSPGLRVAFAVAHPEALQKLVQAKQGADLHTPMLNQMLVHELLKEGFSERLERVRRVYREKAQAMLHALDREVPKEVRYTRPKGGMFVWMELPKGLSAEGLFRRALEENVAFVPGGPFFANGGGENTLRLSYATLDREGIAEGVRRLGRALKGLLALV,O=C(O)CCC(=O)C(=O)O,nadph,2.4893,0.39607723911295367,s^(-1) +fold1_WT_idx001304,kcat,DLKcat,METPILIKLGNGLSIPSVQELAKLTLAEIPSRYTCTGESPLNNIGASVTDDETVPVIDLQNLLSPEPVVGKLELDKLHSACKEWGFFQLVNHGVDALLMDNIKSEIKGFFNLPMNEKTKYGQQDGDFEGFGQPYIESEDQRLDWTEVFSMLSLPLHLRKPHLFPELPLPFRETLESYLSKMKKLSTVVFEMLEKSLQLVEIKGMTDLFEDGLQTMRMNYYPPCPRPELVLGLTSHSDFSGLTILLQLNEVEGLQIRKEERWISIKPLPDAFIVNVGDILEIMTNGIYRSVEHRAVVNSTKERLSIATFHDSKLESEIGPISSLVTPETPALFKRGRYEDILKENLSRKLDGKSFLDYMRM,COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341,nadph,0.0044,-2.3565473235138126,s^(-1) +fold1_MD_idx001309,kcat,DLKcat,MKTLSPAVITLLWRQDAAEFYFSRLSHLPWAMLLHSGYADHPYSRFDIVVAEPICTLTTFGKETVVSESEKRTTTTDDPLQVLQQVLDRADIRPTHNEDLPFQGGALGLFGYDLGRRFESLPEIAEQDIVLPDMAVGIYDWALIVDHQRHTVSLLSHNDVNARRAWLESQQFSPQEDFTLTSDWQSNMTREQYGEKFRQVQEYLHSGDCYQVNLAQRFHATYSGDEWQAFLQLNQANRAPFSAFLRLEQGAILSLSPERFILCDNSEIQTRPIAGTLPRLPDPQEDSKQAVKLANSAKDRAENLMIVDLMRNDIGRVAVAGSVKVPELFVVEPFPAVHHLVSTITAQLPEQLHASDLLRAAFPGGSITGAPKVRAMEIIDELEPQRRNAWCGSIGYLSFCGNMDTSITIRTLTAINGQIFCSAGGGIVADSQEEAEYQETFDKVNRILKQLEK,C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O,nadph,0.0202,-1.6946486305533763,s^(-1) +fold1_MD_idx001314,kcat,DLKcat,MQEIIDQFAIDKEKMEIIVSKLLEEMENGLQDKPSTLQMLPTYAPIPTGKEVGTFMGIDVGGTNLRVLLLEIPEPGVRGELKSVECIMPKTSTTVDQFFGFIAQKIKEFVENNNLKEKEIKAGLTFSFAVEQIAIDKGIQQSWTKGWDVKESIGKDIVEIFHNQLAKINVNNIRIVAFINDTTGTFANLAYDDASCGMGLIFGTGTNGCYIEKTSNFAASKLKSVYKEDYMIVNTEWGGLQFPELGLNRFDDMINDVSVNKDQQRYEKMSSGIYMGWLARLAIRELIEKKVIFERYADAEVFSNSPDDTQFNDKKKYSSRHTEIVEDTSPELSRVDTILKSLGVNDSTLEERKILKAITEAVVKRAAYLSAAATVALYRKMVPYMKERTTAGIDGTVYEKSVPFKRFYLEAIRLLQPKENFTCQLSKDGSGLGAVIVAAAVACKH,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,nadph,109.7481,2.0403970103113496,s^(-1) +fold1_WT_idx001317,kcat,DLKcat,MSTYPINAPGQSADAAVLIVGGGPTGLIAANELLRRGVSCRMIDRLPVAHQTSKSCTIHARSMEMMEHIGIAARYIETGVRSNGFTFNFENTDANALLDFSVLPGRYPFITIYNQNETERVLRHDLEATYSFQPEWGTQLLALNQDENGIRADLRLKDGTKQTISPRWVIGADGVRSRVRECLGIAYEGEDYEENVLQMMDVGIQDFEAGDDWIHYFIGQDKFVFVTKLPGSNYRVIISDLGGANKSNLEETREAFQGYLSSFDDHATLDEPRWATKWRVWKRMATAYRKGNVFLAGDAAHCHSPSGGSGMNVGMQDAFNLGWKIAMVERGEAKPDLLDTYHTERTPVAQQLLEGTHAMHEIIMGHGKGLTDRIELTQAPGWHDAATYRVSGMSYNYRDQLVSFNDDRLAGPSAGDRIPDAELAPRIRLFDLVRNTRPTLLVAPATEAEVAEAEKLRDLIREQWPLVKPVLVRPQGSEESIEGDVHVDSYGQLKREWGDNAKGWAALLRPDNYIHARAGLDRGDLLVQAIDAMLVRCA,Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,nadph,15.0755,1.1782717250337422,s^(-1) +fold1_MD_idx001320,kcat,DLKcat,MSGASSSEQNNNSYETKTPNLRMSEKKCSWASYMTNSPTLIVMIGLPARGKTYVSKKLTRYLNWIGVPTKVFNLGVYRREAVKSYKSYDFFRHDNEEAMKIRKQCALVALEDVKAYLTEENGQIAVFDATNTTRERRDMILNFAEQNSFKVFFVESVCDDPDVIAANILEVKVSSPDYPERNRENVMEDFLKRIECYKVTYRPLDPDNYDKDLSFIKVINVGQRFLVNRVQDYIQSKIVYYLMNIHVQPRTIYLCRHGESEFNLLGKIGGDSGLSVRGKQFAQALRKFLEEQEITDLKVWTSQLKRTIQTAESLGVPYEQWKILNEIDAGVCEEMTYAEIEKRYPEEFALRDQEKYLYRYPGGESYQDLVQRLEPVIMELERQGNVLVISHQAVMRCLLAYFLDKGADELPYLRCPLHTIFKLTPVAAGCKVETIKLNVEAVNTHRDKPTNNFPKNQTPVRMRRNSFTPLSSSNTIRRPRNYSVGSRPLKPLSPLRAQDMQEGAD,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,nadph,0.417,-0.3798639450262425,s^(-1) +fold1_WT_idx001326,kcat,DLKcat,MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFARTTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGKRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG,CC(=O)c1ccc(O)cc1,nadph,3.4828,0.5419285357874721,s^(-1) +fold1_MD_idx001327,kcat,DLKcat,MLDDRARMEAAKKEKVEQILAEFQLQEEDLKKVMRRMQKEMDRGLRLETHEEASVKMLPTYVRSTPEGSEVGDFLSLDLGGTNFRVMLVKVGEGEEGQWSVKTKHQMYSIPEDAMTGTAEMLFDYISECISDFLDKHQMKHKKLPLGFTFSFPVRHEDIDKGILLNWTKGFKASGAEGNNVVGLLRDAIKRRGDFEMDVVAMVADTVATMISCYYEDHQCEVGMIVGTGCNACYMEEMQNVELVEGDEGRMCVNTEWGAFGDSGELDEFLLEYDRLVDESSANPGQQLYEKLIGGKYMGELVRLVLLRLVDENLLFHGEASEQLRTRGAFETRFVSQVESDTGDRKQIYNILSTLGLRPSTTDCDIVRRACESVSTRAAHMCSAGLAGVINRMRESRSEDVMRITVGVDGSVYKLHPSFKERFHASVRRLTPSCEITFIESEEGSGRGAALVSAVACKKACMLGQ,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,nadph,16.0793,1.2062671381466008,s^(-1) +fold1_WT_idx001327,kcat,DLKcat,MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFARTTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGKRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG,CCC(=O)c1ccc(O)cc1,nadph,3.2057,0.5059228772069009,s^(-1) +fold1_MD_idx001335,kcat,DLKcat,MLDDRARMEAAKKEKVEQILAEFQLQEEDLKKVMRRMQKEMDRGLRLETHEEASVKMLPTYVRSTPEGSEVGDFLSLDLGGTNFRVMLVKVGEGEEGQWSVKTKHQMYSIPEDAMTGTAEMLFDYISECISDFLDKHQMKHKKLPLGFTFSFPVRHEDIDKGILLNWTKGFKASGAEGNNVVGLLRDAIKRRGDFEMDVVAMVNDTVATMISCCYEDHQCEVGMIVGTGCNACYMEEMQNVELVEGDEGRMCVNTEWGAFGDSGELDEFLLEYDRLVDESSANPGQQLYEKLIGGKYMGELVRLVLLRLVDENLLFHGEASEQLRTRGAFETRFVSQVESDTGDRKQIYNILSTLGLRPSTTDCDIVRRACESVSTRAAHMCSAGLAGVINRMRESRSEDVMRITVGVDGSVYKLHPSFKERFHASVRRLTPSCEITFIESEEGSGRGAALVSAVACKKACMLGQ,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,nadph,20.6561,1.3150483274273346,s^(-1) +fold1_WT_idx001335,kcat,DLKcat,MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFARTTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGKRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG,O=Cc1ccc[nH]1,nadph,4.4752,0.6508124490274521,s^(-1) +fold1_MD_idx001336,kcat,DLKcat,MSALPQLYIQCNPLLDVSAPVDDAFLEKYKVQKTSACLMEEIHKGIFEELEQHPNVTYVPGGSGLNTARVAQWIAQAPKSSLFNYVGCASDDKYGKILKEAAEKNGVNMHLEYTTKAPTGSCAVCISGKDASLVANLSAANLLSADHMHSSDVVETLKGCQLYYLTGFTLTIDVNYVLQVAEAARASGGQFMMNLSAPFVLQYFTESFNKAAPYLDVIFGNEVEAKALADAMKWNPASTHNLAKKAAMELPYSGTRDRIVDFTQGSQPTVYATRSGKTGSVTVQPIAHDIIVDLNGAGDAFVGGFLAAYAMSCSIQRCCEVGNYAAGVIIQHNGCTYPEKPSISP,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,nadph,0.0126,-1.899629454882437,s^(-1) +fold1_MD_idx001339,kcat,DLKcat,MSALPQLYIQCNPLLDVSAPVDDAFLEKYKVQKTSACLMEEIHKGIFEELEQHPNVTYVPGGSGLNTAKVAQWIAQAPKSSLFNYVGCASDDKYGKILKEAAEKNGVNMHLEYTTKAPTGSCAVCISGKDASLVANLSAANLLSADHMHSSDVVETLKGCQLYYLTGFTLTIDVNYVLQVAEAARASGGQFMMNLSAPFVLQYFTESFNKAAPYLDVIFGNEVEAKALADAMKWNPASTHNLAKKAAMELPYSGTRDRIVDFTQGSQPTVYATRSGKTGSVTVQPIAHDIIVDLNGAGDAFVGGFLAAYAMSCSIQRCCEVGNYAAGVIIQHNGCTYPEKPSISP,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,nadph,0.0037,-2.431798275933005,s^(-1) +fold1_MD_idx001343,kcat,DLKcat,MASYPCHQHASAFDQAARSRGHSNRRTALRPRRQQEATEVRLEQKMPTLLRVYIDGPLGMGKTTTTQLLVALGSRDDIVYVPEPMTYWQVLGASETIANIYTTQHRLDQGEISAGDAAVVMTSAQITFGMPYAVTDAVLAPHIGGEAGSSHAPPPALTLIFDRHPIAALLCFPAARYLMGSMTPQAVLAFVALIPPTLPGTNIVLGALPEDRHIDRLAKRQRPGERLDLAMLAAIRRVYGLLANTVRYLQGGGSWREDWGQLSGTAVPPQGAEPQSNAGPRPHIGDTLFTLFRAPELLAPNGDLYNVFAWALDVLAKRLRPMHVFILDYDQSPAGCRDALLQLTSGMVQTHVTTPGSIPTICDLARTFAREMGEAN,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,nadph,0.0252,-1.5985994592184558,s^(-1) +fold1_MD_idx001350,kcat,DLKcat,MSGKLTVITGPMYSGKTTELLSFVEIYKLGKKKVAVFKPKIDSRYHSTMIVSASGNGVEAHVIERPEEMRKYIEEDTRGVFIDEVQFFNPSLFEVVKDLLDRGIDVFCAGLDLTHKQNPFETTALLLSLADTVIKKKAVCHRCGEYNATLTLKVAGGEEEIDVGGQEKYIAVCRDCYNTLKKRV,Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O,nadph,2.234,0.3490831687795902,s^(-1) +fold1_WT_idx001357,kcat,DLKcat,MALSQSVPFSATELLLASAIFCLVFWVLKGLRPRVPKGLKSPPEPWGWPLLGHVLTLGKNPHLALSRMSQRYGDVLQIRIGSTPVLVLSRLDTIRQALVRQGDDFKGRPDLYTSTLITDGQSLTFSTDSGPVWAARRRLAQNALNTFSIASDPASSSSCYLEEHVSKEAKALISRLQELMAGPGHFDPYNQVVVSVANVIGAMCFGQHFPESSDEMLSLVKNTHEFVETASSGNPLDFFPILRYLPNPALQRFKAFNQRFLWFLQKTVQEHYQDFDKNSVRDITGALFKHSKKGPRASGNLIPQEKIVNLVNDIFGAGFDTVTTAISWSLMYLVTKPEIQRKIQKELDTVIGRERRPRLSDRPQLPYLEAFILETFRHSSFLPFTIPHSTTRDTTLNGFYIPKKCCVFVNQWQVNHDPELWEDPSEFRPERFLTADGTAINKPLSEKMMLFGMGKRRCIGEVLAKWEIFLFLAILLQQLEFSVPPGVKVDLTPIYGLTMKHARCEHVQARLRFSIN,CCOc1ccc2nc3ccc(=O)cc-3oc2c1,nadph,0.0374,-1.4271283977995197,s^(-1) +fold1_MD_idx001363,kcat,DLKcat,MVKVYAPASSANMSVGFDVLGAAVTPVDGALLGDVVTVEAAETFSLNNLGRFADKLPSEPRENIVYQCWERFCQELGKQIPVAMTLEKNMPIGSGLGSSACSVVAALMAMNEHCGKPLNDTRLLALMGELEGRISGSILYDNVAPCFLGGMQLMIEENDIISQQVPGFDEWLWVLAYPGIKVSTAEARAILPAQYRRQDCIAHGRHLAGFIHACYSRQPELAAKLMKDVIAEPYRERLLPGFRQARQAVAEIGAVASGISGSGPTLFALCDKPETAQRVADWLGKNYLQNQEGFVHICRLDTAGARVLEN,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,d-xylose,58.2165,1.7650460919241904,s^(-1) +fold1_WT_idx001376,kcat,DLKcat,MATSLSADSPQQLSSLSTQQTTLLLLFSVLAAVHLGQWLLRQWQRKPWSSPPGPFPWPLIGNAAAVGQASHLYFARLARRYGDVFQIRLGSCPVVVLNGESAIHQALVQQGSIFADRPPFASFRVVSGGRSLAFGHYSEHWKTQRRSAYSTMRAFSTRHPRSRGLLEGHALAEARELVAVLVRRCAGGAFLDPTQPVIVAVANVMSAVCFGCRYNHDDAEFLELLSHNEEFGRTVGAGSLVDVLPWLQLFPNPVRTTFRKFEQLNRNFSNFVLDKFLRHRESLVPGAAPRDMTDAFILSAEKKASGAPGDDSSGLDLEDVPATITDIFGASQDTLSTALLWLLILFTRYPDVQARVQAELDQVVGRDRLPCMSDQPNLPYVMAFLYESMRFSSFLPVTIPHATTANTFVLGYYIPKNTVVFVNQWSVNHDPAKWPNPEDFDPARFLDKDGFINKALASSVMIFSVGKRRCIGEELSKMLLFLFISILAHQCNFKANQNESSNMSFSYGLTIKPKSFRIHVSLRESMELLDNAVKKLQTEEGCK,Cc1c2ccccc2c(C)c2c1ccc1ccccc12,nadph,0.0259,-1.586700235918748,s^(-1) +fold1_MD_idx001377,kcat,DLKcat,MAALRQPQVAELLAEARRAFREEFGAEPELAVSAPGRVNLIGEHTDYNQGLVLPMALELMTVLVGSPRKDGLVSLLTTSEGADEPQRLQFPLPTAQRSLEPGTPRWANYVKGVIQYYPAAPLPGFSAVVVSSVPLGGGLSSSASLEVATYTFLQQLCPDSGTIAARAQVCQQAEHSFAGMPCGIMDQFISLMGQKGHALLIDCRSLETSLVPLSDPKLAVLITNSNVRHSLASSEYPVRRRQCEEVARALGKESLREVQLEELEAARDLVSKEGFRRARHVVGEIRRTAQAAAALRRGDYRAFGRLMVESHRSLRDDYEVSCPELDQLVEAALAVPGVYGSRMTGGGFSGCTVTLLEASAAPHAMRHIQEHYGGTATFYLSQAADGAKVLCL,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O,nadph,1.961,0.2924775936677841,s^(-1) +fold1_WT_idx001378,kcat,DLKcat,MDSLVVLVLCLSCLLLLSLWRQSSGRGKLPPGPTPLPVIGNILQIGIKDISKSLTNLSKVYGPVFTLYFGLKPIVVLHGYEAVKEALIDLGEEFSGRGIFPLAERANRGFGIVFSNGKKWKEIRRFSLMTLRNFGMGKRSIEDRVQEEARCLVEELRKTKASPCDPTFILGCAPCNVICSIIFHKRFDYKDQQFLNLMEKLNENIKILSSPWIQICNNFSPIIDYFPGTHNKLLKNVAFMKSYILEKVKEHQESMDMNNPQDFIDCFLMKMEKEKHNQPSEFTIESLENTAVDLFGAGTETTSTTLRYALLLLLKHPEVTAKVQEEIERVIGRNRSPCMQDRSHMPYTDAVVHEVQRYIDLLPTSLPHAVTCDIKFRNYLIPKGTTILISLTSVLHDNKEFPNPEMFDPHHFLDEGGNFKKSKYFMPFSAGKRICVGEALAGMELFLFLTSILQNFNLKSLVDPKNLDTTPVVNGFASVPPFYQLCFIPV,CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,nadph,0.3582,-0.4458744184869873,s^(-1) +fold1_WT_idx001391,kcat,DLKcat,MQFFSLVSIFLFLSFLFLLRKWKNSNSQSKKLPPGPWKLPLLGSMLHMVGGLPHHVLRDLAKKYGPLMHLQLGEVSAVVVTSPDMAKEVLKTHDIAFASRPKLLAPEIVCYNRSDIAFCPYGDYWRQMRKICVLEVLSAKNVRSFSSIRRDEVLRLVNFVRSSTSEPVNFTERLFLFTSSMTCRSAFGKVFKEQETFIQLIKEVIGLAGGFDVADIFPSLKFLHVLTGMEGKIMKAHHKVDAIVEDVINEHKKNLAMGKTNGALGGEDLIDVLLRLMNDGGLQFPITNDNIKAIIFDMFAAGTETSSSTLVWAMVQMMRNPTILAKAQAEVREAFKGKETFDENDVEELKYLKLVIKETLRLHPPVPLLVPRECREETEINGYTIPVKTKVMVNVWALGRDPKYWDDADNFKPERFEQCSVDFIGNNFEYLPFGGGRRICPGISFGLANVYLPLAQLLYHFDWKLPTGMEPKDLDLTELVGVTAARKSDLMLVATPYQPSRE,CC1=CC[C@@]23C[C@@H]1C(C)(C)[C@@H]2CC[C@H]3C,hydroxyacetone,1.4882,0.17266130020153478,s^(-1) +fold1_WT_idx001398,kcat,DLKcat,MWELVALLLLTLAYLFWPKRRCPGAKYPKSLLSLPLVGSLPFLPRHGHMHNNFFKLQKKYGPIYSVRMGTKTTVIVGHHQLAKEVLIKKGKDFSGRPQMATLDIASNNRKGIAFADSGAHWQLHRRLAMATFALFKDGDQKLEKIICQEISTLCDMLATHNGQSIDISFPVFVAVTNVISLICFNTSYKNGDPELNVIQNYNEGIIDNLSKDSLVDLVPWLKIFPNKTLEKLKSHVKIRNDLLNKILENYKEKFRSDSITNMLDTLMQAKMNSDNGNAGPDQDSELLSDNHILTTIGDIFGAGVETTTSVVKWTLAFLLHNPQVKKKLYEEIDQNVGFSRTPTISDRNRLLLLEATIREVLRLRPVAPMLIPHKANVDSSIGEFAVDKGTEVIINLWALHHNEKEWHQPDQFMPERFLNPAGTQLISPSVSYLPFGAGPRSCIGEILARQELFLIMAWLLQRFDLEVPDDGQLPSLEGIPKVVFLIDSFKVKIKVRQAWREAQAEGST,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C,phenylglyoxal,0.0335,-1.4749551929631548,s^(-1) +fold1_WT_idx001401,kcat,DLKcat,MWKLWRAEEGAAALGGALFLLLFALGVRQLLKQRRPMGFPPGPPGLPFIGNIYSLAASSELPHVYMRKQSQVYGEIFSLDLGGISTVVLNGYDVVKECLVHQSEIFADRPCLPLFMKMTKMGGLLNSRYGRGWVDHRRLAVNSFRYFGYGQKSFESKILEETKFFNDAIETYKGRPFDFKQLITNAVSNITNLIIFGERFTYEDTDFQHMIELFSENVELAASASVFLYNAFPWIGILPFGKHQQLFRNAAVVYDFLSRLIEKASVNRKPQLPQHFVDAYLDEMDQGKNDPSSTFSKENLIFSVGELIIAGTETTTNVLRWAILFMALYPNIQGQVQKEIDLIMGPNGKPSWDDKCKMPYTEAVLHEVLRFCNIVPLGIFHATSEDAVVRGYSIPKGTTVITNLYSVHFDEKYWRDPEVFHPERFLDSSGYFAKKEALVPFSLGRRHCLGEHLARMEMFLFFTALLQRFHLHFPHELVPDLKPRLGMTLQPQPYLICAERR,C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12,phenylglyoxal,0.0109,-1.9625735020593764,s^(-1) +fold1_WT_idx001407,kcat,DLKcat,MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSIIFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQMEYLDMVVNETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFSKKNKDNIDPYIYTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLGGLLQPEKPVVLKVESRDGTVSGA,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O,glyceraldehyde,1.4712,0.16767171623002108,s^(-1) +fold1_WT_idx001409,kcat,DLKcat,MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSIIFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQMEYLDMVVNETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFSKKNKDNIDPYIYTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLGGLLQPEKPVVLKVESRDGTVSGA,Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1,d-xylose,0.0101,-1.9956786262173574,s^(-1) +fold1_MD_idx001413,kcat,DLKcat,MKVLVINAGTSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,4-hydroxy-2-nonenal,87.6369,1.9426870067628652,s^(-1) +fold1_MD_idx001415,kcat,DLKcat,MKVLVINAGSTSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,4-bromophenylglyoxal,97.1464,1.9874267113783806,s^(-1) +fold1_WT_idx001418,kcat,DLKcat,MWKLWRAEEGAAALGGALFLLLFALGVRQLLKQRRPMGFPPGPPGLPFIGNIYSLAASSELPHVYMRKQSQVYGEIFSLDLGGISTVVLNGYDVVKECLVHQSEIFADRPCLPLFMKMTKMGGLLNSRYGRGWVDHRRLAVNSFRYFGYGQKSFESKILEETKFFNDAIETYKGRPFDFKQLITNAVSNITNLIIFGERFTYEDTDFQHMIELFSENVELAASASVFLYNAFPWIGILPFGKHQQLFRNAAVVYDFLSRLIEKASVNRKPQLPQHFVDAYLDEMDQGKNDPSSTFSKENLIFSVGELIIAGTETTTNVLRWAILFMALYPNIQGQVQKEIDLIMGPNGKPSWDDKCKMPYTEAVLHEVLRFCNIVPLGIFHATSEDAVVRGYSIPKGTTVITNLYSVHFDEKYWRDPEVFHPERFLDSSGYFAKKEALVPFSLGRRHCLGEHLARMEMFLFFTALLQRFHLHFPHELVPDLKPRLGMTLQPQPYLICAERR,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,1-naphthaldehyde,0.1044,-0.9812995013337567,s^(-1) +fold1_WT_idx001423,kcat,DLKcat,MAAVVLENGVLSRKLSDFGQETSYIEDNSNQNGAISLIFSLKEEVGALAKVLRLFEENDINLTHIESRPSRLNKDEYEFFTYLDKRTKPVLGSIIKSLRNDIGATVHELSRDKEKNTVPWFPRTIQELDRFANQILSYGAELDADHPGFKDPVYRARRKQFADIAYNYRHGQPIPRVEYTEEEKQTWGTVFRTLKALYKTHACYEHNHIFPLLEKYCGFREDNIPQLEDVSQFLQTCTGFRLRPVAGLLSSRDFLGGLAFRVFHCTQYIRHGSKPMYTPEPDICHELLGHVPLFSDRSFAQFSQEIGLASLGAPDEYIEKLATIYWFTVEFGLCKEGDSIKAYGAGLLSSFGELQYCLSDKPKLLPLELEKTACQEYSVTEFQPLYYVAESFSDAKEKVRTFAATIPRPFSVRYDPYTQRVEVLDNTQQLKILADSINSEVGILCNALQKIKS,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,p-nitrobenzaldehyde,0.2621,-0.5815329790533995,s^(-1) +fold1_MD_idx001426,kcat,DLKcat,MKVLVINAGSASLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,CC(=O)[O-],d-glucose,155.0767,2.1905465507370363,s^(-1) +fold1_WT_idx001427,kcat,DLKcat,MPTPSAPSPQPKGFRRAVSEQDAKQAEAVTSPRFIGRRQSLIEDARKEREAAAAAAAAAVASSEPGNPLEAVVFEERDGNAVLNLLFSLRGTKPSSLSRAVKVFETFEAKIHHLETRPAQRPLAGSPHLEYFVRFEVPSGDLAALLSSVRRVSDDVRSAREDKVPWFPRKVSELDKCHHLVTKFDPDLDLDHPGFSDQVYRQRRKLIAEIAFQYKHGEPIPHVEYTAEEIATWKEVYVTLKGLYATHACREHLEGFQLLERYCGYREDSIPQLEDVSRFLKERTGFQLRPVAGLLSARDFLASLAFRVFQCTQYIRHASSPMHSPEPDCCHELLGHVPMLADRTFAQFSQDIGLASLGASDEEIEKLSTVYWFTVEFGLCKQNGELKAYGAGLLSSYGELLHSLSEEPEVRAFDPDTAAVQPYQDQTYQPVYFVSESFNDAKDKLRNYASRIQRPFSVKFDPYTLAIDVLDSPHTIQRSLEGVQDELHTLAHALSAIS,N[C@@H](Cc1ccccc1)C(=O)O,d-glucose,3.0277,0.48111284084151745,s^(-1) +fold1_MD_idx001428,kcat,DLKcat,MKVLVINAGSSSLRYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,CC(=O)[O-],d-glucose,127.3681,2.105060670316991,s^(-1) +fold1_MD_idx001433,kcat,DLKcat,MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPAHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,glyceraldehyde,63.8987,1.805492022656529,s^(-1) +fold1_MD_idx001438,kcat,DLKcat,MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVAHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,CC(=O)OP(=O)(O)O,9-cis-retinal,228.5994,2.359075086177237,s^(-1) +fold1_WT_idx001438,kcat,DLKcat,MSLIATVGPTGGVKNRLNIVDFVKNEKFFTLYVRSLELLQAKEQHDYSSFFQLAGIHGLPFTEWAKERPSMNLYKAGYCTHGQVLFPTWHRTYLSVLEQILQGAAIEVAKKFTSNQTDWVQAAQDLRQPYWDWGFELMPPDEVIKNEEVNITNYDGKKISVKNPILRYHFHPIDPSFKPYGDFATWRTTVRNPDRNRREDIPGLIKKMRLEEGQIREKTYNMLKFNDAWERFSNHGISDDQHANSLESVHDDIHVMVGYGKIEGHMDHPFFAAFDPIFWLHHTNVDRLLSLWKAINPDVWVTSGRNRDGTMGIAPNAQINSETPLEPFYQSGDKVWTSASLADTARLGYSYPDFDKLVGGTKELIRDAIDDLIDERYGSKPSSGARNTAFDLLADFKGITKEHKEDLKMYDWTIHVAFKKFELKESFSLLFYFASDGGDYDQENCFVGSINAFRGTAPETCANCQDNENLIQEGFIHLNHYLARDLESFEPQDVHKFLKEKGLSYKLYSRGDKPLTSLSVKIEGRPLHLPPGEHRPKYDHTQARVVFDDVAVHVIN,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,9-cis-retinal,4.6662,0.6689633493387681,s^(-1) +fold1_MD_idx001445,kcat,DLKcat,MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTALEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,CCC(=O)[O-],dimethylglyoxal,26.2031,1.4183526742682913,s^(-1) +fold1_WT_idx001455,kcat,DLKcat,MSRQSISLRFPLLLLLLSPSPVFSADPGAPAPVNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPEIWTWLRTTLRPSPSFIHFLLTHGRWLWDFVNATFIRDTLMRLVLTVRSNLIPSPPTYNIAHDYISWESFSNVSYYTRILPSVPRDCPTPMDTKGKKQLPDAEFLSRRFLLRRKFIPDPQSTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDNLERQYQLRLFKDGKLKYQMLNGEVYPPSVEEAPVLMHYPRGIPPQSQMAVGQEVFGLLPGLMLYATIWLREHNRVCDLLKAEHPTWGDEQLFQTARLILIGETIKIVIEEYVQQLSGYFLQLKFDPELLFGAQFQYRNRIAMEFNQLYHWHPLMPDSFRVGPQDYSYEQFLFNTSMLVDYGVEALVDAFSRQPAGRIGGGRNIDHHILHVAVDVIKESRVLRLQPFNEYRKRFGMKPYTSFQELTGEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEMGAPFSLKGLLGNPICSPEYWKASTFGGEVGFNLVKTATLKKLVCLNTKTCPYVSFHVPDPRQEDRPGVERPPTEL,COc1ccccc1O,5alpha-androstane-3alpha-ol-17-one,2.7999,0.4471425205480283,s^(-1) +fold1_WT_idx001456,kcat,DLKcat,MLARALLLCAVLALSHTANPCCSHPCQNRGVCMSVGFDQYKCDCTRTGFYGENCSTPEFLTRIKLFLKPTPNTVHYILTHFKGFWNVVNNIPFLRNAIMSYVLTSRSHLIDSPPTYNADYGYKSWEAFSNLSYYTRALPPVPDDCPTPLGVKGKKQLPDSNEIVEKLLLRRKFIPDPQGSNMMFAFFAQHFTHQFFKTDHKRGPAFTNGLGHGVDLNHIYGETLARQRKLRLFKDGKMKYQIIDGEMYPPTVKDTQAEMIYPPQVPEHLRFAVGQEVFGLVPGLMMYATIWLREHNRVCDVLKQEHPEWGDEQLFQTSRLILIGETIKIVIEDYVQHLSGYHFKLKFDPELLFNKQFQYQNRIAAEFNTLYHWHPLLPDTFQIHDQKYNYQQFIYNNSILLEHGITQFVESFTRQIAGRVAGGRNVPPAVQKVSQASIDQSRQMKYQSFNEYRKRFMLKPYESFEELTGEKEMSAELEALYGDIDAVELYPALLVEKPRPDAIFGETMVEVGAPFSLKGLMGNVICSPAYWKPSTFGGEVGFQIINTASIQSLICNNVKGCPFTSFSVPDPELIKTVTINASSSRSGLDDINPTVLLKERSTEL,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-],5alpha-androstane-3alpha-ol-17-one,33.3529,1.5231336013482746,s^(-1) +fold1_WT_idx001457,kcat,DLKcat,MPSAESMTPSSALGQLKATGQHVLSKLQQQTSNADIIDIRRVAVEINLKTEITSMFRPKDGPRQLPTLLLYNERGLQLFERITYLEEYYLTNDEIKILTKHATEMASFIPSGAMIIELGSGNLRKVNLLLEALDNAGKAIDYYALDLSREELERTLAQVPSYKHVKCHGLLGTYDDGRDWLKAPENINKQKCILHLGSSIGNFNRSDAATFLKGFTDVLGPNDKMLIGVDACNDPARVYHAYNDKVGITHEFILNGLRNANEIIGETAFIEGDWRVIGEYVYDEEGGRHQAFYAPTRDTMVMGELIRSHDRIQIEQSLKYSKEESERLWSTAGLEQVSEWTYGNEYGLHLLAKSRMSFSLIPSVYARSALPTLDDWEALWATWDVVTRQMLPQEELLEKPIKLRNACIFYLGHIPTFLDIQLTKTTKQAPSEPAHFCKIFERGIDPDVDNPELCHAHSEIPDEWPPVEEILTYQETVRSRLRGLYAHGIANIPRNVGRAIWVGFEHELMHIETLLYMMLQSDKTLIPTHIPRPDFDKLARKAESERVPNQWFKIPAQEITIGLDDPEDGSDINKHYGWDNEKPPRRVQVAAFQAQGRPITNEEYAQYLLEKNIDKLPASWARLDNENISNGTTNSVSGHHSNRTSKQQLPSSFLEKTAVRTVYGLVPLKHALDWPVFASYDELAGCAAYMGGRIPTFEETRSIYAYADALKKKKEAERQLGRTVPAVNAHLTNNGVEITPPSSPSSETPAESSSPSDSNTTLITTEDLFSDLDGANVGFHNWHPMPITSKGNTLVGQGELGGVWEWTSSVLRKWEGFEPMELYPGYTADFFDEKHNIVLGGSWATHPRIAGRKSFVNWYQRNYPYAWVGARVVRDL,C[N+](C)(C)[C@@H](Cc1cnc[nH]1)C(=O)[O-],5alpha-androstane-3alpha-ol-17-one,0.7829,-0.1062937069352865,s^(-1) +fold1_WT_idx001462,kcat,DLKcat,MNLEKFVDELPIPEVAEPVKKNPRQTYYEIAMEEVFLKVHRGLPPTKLWTYNGSLPGPTIKANRNEKVKVKWMNKLPLKHFLPVDHTIHAGHHDEPEVKTVVHLHGGVTPASSDGYPEAWFSRDFEATGPFFEREVYEYPNHQQACTLWYHDHAMALTRLNVYAGLAGFYLISDAFEKSLELPKDEYDIPLMIMDRTFQEDGALFYPSRPNNTPEESDLPDPSIVPFFCGETILVNGKVWPYLEVEPRKYRFRILNASNTRTYELHLDNDATILQIGSDGGFLPRPVQHQSFSIAPAERFDVIIDFSAYENKTIVLKNTAGCGQEVNPETDANIMQFKVTRPLKGRAAKTLRPIFKPLPPLRPSRADNERTLTLTGTQDKYGRPILLLDNRFWNDPVTENPRLGSVEVWNIVNPTRGTHPIHLHLVQFRVIDRRPFDTDIYQSTGEIVYTGPNEAPPLHEQGYKDTIQAHAGEVIRIIARFVPYSGRYVWHCHILEHEDYDMMRPMDII,[Cu+2],nad+,,,s^(-1) +fold1_WT_idx001467,kcat,DLKcat,MTTAVTAAVSFPSTKTTSLSARSSSVISPDKISYKKVPLYYRNVSATGKMGPIRAQIASDVEAPPPAPAKVEKHSKKMEEGITVNKFKPKTPYVGRCLLNTKITGDDAPGETWHMVFSHEGEIPYREGQSVGVIPDGEDKNGKPHKLRLYSIASSALGDFGDAKSVSLCVKRLIYTNDAGETIKGVCSNFLCDLKPGAEVKLTGPVGKEMLMPKDPNATIIMLGTGTGIAPFRSFLWKMFFEKHDDYKFNGLAWLFLGVPTSSSLLYKEEFEKMKEKAPDNFRLDFAVSREQTNEKGEKMYIQTRMAQYAVELWEMLKKDNTYFYMCGLKGMEKGIDDIMVSLAAAEGIDWIEYKRQLKKAEQWNVEVY,[Cd+2],nadph,43.9327,1.6427878947988497,s^(-1) +fold1_WT_idx001471,kcat,DLKcat,MSTSTFATSCTLLGNVRTTQASQTAVKSPSSLSFFSQVTKVPSLKTSKKLDVSAMAVYKVKLVGPEGEEHEFDAPDDAYILDAAETAGVELPYSCRAGACSTCAGKIESGSVDQSDGSFLDDGQQEEGYVLTCVSYPKSDCVIHTHKEGDLY,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,"5alpha-androstane-3,17-dione",1.2821,0.10792190018627926,s^(-1) +fold1_WT_idx001472,kcat,DLKcat,VAVGASKVLCMSVQQASRSKVSVAPLHLESAKEPPLNTYKPKEPFTATIVSVESLVGPKAPGETCHIVIDHGGNVPYWEGQSYGVIPPGENPKKPGAPQNVRLYSIASTRYGDNFDGRTGSLCVRRAVYYDPETGKEDPSKNGVCSNFLCNSKPGDKIQLTGPSGKIMLLPEEDPNATHIMIATGTGVAPFRGYLRRMFMEDVPNYRFGGLAWLFLGVANSDSLLYDEEFTSYLKQYPDNFRYDKALSREQKNRSGGKMYVQDKIEEYSDEIFKLLDGGAHIYFCGLKGMMPGIQDTLKKVAERRGESWDQKLAQLKKNKQWHVEVY,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,"5beta-androstane-3,17-dione",14.4378,1.1595010214433845,s^(-1) +fold1_WT_idx001474,kcat,DLKcat,VAVGASKVLCMSVQQASRSKVSVAPLHLESAKEPPLNTYKPKEPFTATIVSVESLVGPKAPGETCHIVIDHGGNVPYWEGQSYGVIPPGENPKKPGAPQNVRLYSIASTRYGDNFDGRTGSLCVRRAVYYDPETGKEDPSKNGVCSNFLCNSKPGDKIQLTGPSGKIMLLPEEDPNATHIMIATGTGVAPFRGYLRRMFMEDVPNYRFGGLAWLFLGVANSDSLLYDEEFTSYLKQYPDNFRYDKALSREQKNRSGGKMYVQDKIEEYSDEIFKLLDGGAHIYFCGLKGMMPGIQDTLKKVAERRGESWDQKLAQLKKNKQWHVEVY,O=[N+]([O-])c1ccc(-[n+]2nc(-c3ccccc3)nn2-c2ccc(I)cc2)cc1.[Cl-],p-nitrobenzaldehyde,,,s^(-1) +fold1_WT_idx001477,kcat,DLKcat,MTKKIKCALIGPGNIGTDLLAKLQRSPVLEPIWMVGIDPESDGLKRAREMGIKTTADGVDGLIPHMQADGVQIVFDATSAYVHADNSRKVNALGALMIDLTPAAIGPFCVPTVNLKEHVGKGEMNVNMVTCGGQATIPMVAAVSRVQPVAYGEIVATVSSKSAGPGTRKNIDEFTRTTAGAVEKVGGAKKGKAIIILNPAEPPLIMRDTVHCLLESEPDQAKITESIHAMIKEVQKYVPGYKLVNGPVFDGLRVSVYLEVEGLGDYLPKYAGNLDIMTAAAARTAEMFAEEILAGQLTLQPVHA,CC=O,"9,10-phenanthroquinone",13.2848,1.1233550205791756,s^(-1) +fold1_MD_idx001483,kcat,DLKcat,MSLSNKLTLDKLDVKGKRVVMRVDFNVPMKNNQITNNQRIKAAVPSIKFCLDNGAKSVVLMSHLGRPDGVPMPDKYSLEPVAVELKSLLGKDVLFLKDCVGPEVEKACANPAAGSVILLENLRFHVEEEGKGKDASGNKVKAEPAKIEAFRASLSKLGDVYVNDAFGTAHRAHSSMVGVNLPQKAGGFLMKKELNYFAKALESPERPFLAILGGAKVADKIQLINNMLDKVNEMIIGGGMAFTFLKVLNNMEIGTSLFDEEGAKIVKDLMSKAEKNGVKITLPVDFVTADKFDENAKTGQATVASGIPAGWMGLDCGPESSKKYAEAVTRAKQIVWQGPVGVFEWEAFARGTKALMDEVVKATSRGCITIIGGGDTATCCAKWNTEDKVSHVSTGGGASLELLEGKVLPGVDALSNI,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,nadp+,0.086,-1.0655015487564323,s^(-1) +fold1_WT_idx001488,kcat,DLKcat,MKRVGLIGWRGMVGSVLMQRMLEERDFDLIEPVFFTTSNVGGQGPEVGKDIAPLKDAYSIDELKTLDVILTCQGGDYTSEVFPKLREAGWQGYWIDAASSLRMEDDAVIVLDPVNRKVIDQALDAGTRNYIGGNCTVSLMLMALGGLFDAGLVEWMSAMTYQAASGAGAQNMRELLKQMGAAHASVADDLANPASAILDIDRKVAETLRSEAFPTEHFGAPLGGSLIPWIDKELPNGQSREEWKAQAETNKILARFKNPIPVDGICVRVGAMRCHSQALTIKLNKDVPLTDIEGLISQHNPWVKLVPNHREVSVRELTPAAVTGTLSVPVGRLRKLNMGSQYLGAFTVGDQLLWGAAEPLRRMLRILLER,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,nadp+,70.8036,1.850055339898628,s^(-1) +fold1_WT_idx001492,kcat,DLKcat,MSQQFNVAIFGATGAVGETMLEVLQEREFPVDELFLLASERSEGKTYRFNGKTVRVQNVEEFDWSQVHIALFSAGGELSAKWAPIAAEAGVVVIDNTSHFRYDYDIPLVVPEVNPEAIAEFRNRNIIANPNCSTIQMLVALKPIYDAVGIERINVTTYQSVSGAGKAGIDELAGQTAKLLNGYPAETNTFSQQIAFNCIPQIDQFMDNGYTKEEMKMVWETQKIFNDPSIMVNPTCVRVPVFYGHAEAVHVETRAPIDAEQVMDMLEQTDGIELFRGADFPTQVRDAGGKDHVLVGRVRNDISHHSGINLWVVADNVRKGAATNAVQIAELLVRDYF,O=P([O-])([O-])[O-],nadp+,75.4364,1.87758095468367,s^(-1) +fold1_WT_idx001499,kcat,DLKcat,MTVRVAINGFGRIGRNVVRALYESGRRAEITVVAINELADAAGMAHLLKYDTSHGRFAWEVRQERDQLFVGDDAIRVLHERSLQSLPWRELGVDVVLDCTGVYGSREHGEAHIAAGAKKVLFSHPGSNDLDATVVYGVNQDQLRAEHRIVSNASCTTNCIIPVIKLLDDAYGIESGTVTTIHSAMHDQQVIDAYHPDLRRTRAASQSIIPVDTKLAAGITRFFPQFNDRFEAIAVRVPTINVTAIDLSVTVKKPVKANEVNLLLQKAAQGAFHGIVDYTELPLVSVDFNHDPHSAIVDGTQTRVSGAHLIKTLVWCDNEWGFANRMLDTTLAMATVAFR,O=C[C@H](O)COP(=O)(O)O,nadph,0.273,-0.563837352959244,s^(-1) +fold1_WT_idx001500,kcat,DLKcat,MTVRVAINGFGRIGRNVVRALYESGRRAEITVVAINELADAAGMAHLLKYDTSHGRFAWEVRQERDQLFVGDDAIRVLHERSLQSLPWRELGVDVVLDCTGVYGSREHGEAHIAAGAKKVLFSHPGSNDLDATVVYGVNQDQLRAEHRIVSNASCTTNCIIPVIKLLDDAYGIESGTVTTIHSAMHDQQVIDAYHPDLRRTRAASQSIIPVDTKLAAGITRFFPQFNDRFEAIAVRVPTINVTAIDLSVTVKKPVKANEVNLLLQKAAQGAFHGIVDYTELPLVSVDFNHDPHSAIVDGTQTRVSGAHLIKTLVWCDNEWGFANRMLDTTLAMATVAFR,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,nadph,0.4002,-0.3977229156998074,s^(-1) +fold1_MD_idx001504,kcat,DLKcat,MALVVQKYGGTSVGDLERIHKVAQRIAHYREKGHRLAVVVSAMGHTTDELIALAKRVNPRPPFRELDLLTTTGEQVSVALLSMQLWAMGIPAKGFVQHQIGITTDGRYGDARILEVNPARIREALDQGFVAVIAGFMGTTPEGEITTLGRGGSATTAVAIAAALGAKECEIYTDTEGVYTTDPHLIPEARKLSVIGYDQMLEMAALGARVLHPRAVYYAKRYGVVLHVRSSFSYNPGTLVKEVAMEMDKAVTGVALDLDHAQIGLIGIPDQPGIAAKVFQALAERGIAVDMIIQGVPGHDPSRQQMAFTVKKDFAQEALEALEPVLAEIGGEAILRPDIAKVSIVGVGLASTPEVPAKMFQAVASTGANIEMIATSEVRISVIIPAEYAEAALRAVHQAFELDKA,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,nadp+,3.1648,0.5003462699170854,s^(-1) +fold1_WT_idx001515,kcat,DLKcat,MASHAALAPSRIPASTRLASKASQQYSFLTQCSFKRLDVADFSGLRSSNSVTFTREASFHDVIAAQLTTKPTGAAPVRGETVAKLKVAINGFGRIGRNFLRCWHGRKDSPLDVVVVNDSGGVKSATHLLKYDSILGTFKADVKIIDNETFSIDGKPIKVVSNRDPLKLPWAELGIDIVIEGTGVFVDGPGAGKHIQAGAKKVIITAPAKGSDIPTYVVGVNEKDYGHDVANIISNASCTTNCLAPFVKVLDEELGIVKGTMTTTHSYTGDQRLLDASHRDLRRARAAALNIVPTSTGAAKAVSLVLPQLKGKLNGIALRVPTPNVSVVDLVVNIEKVGVTAEDVNNAFRKAAAGPLKGVLDVCDIPLVSVDFRCSDFSSTIDSSLTMVMGGDMVKVVAWYDNEWGYSQRVVDLADLVANKWPGLEGSVASGDPLEDFCKDNPADEECKLYE,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,nadp+,29.368,1.4678743714959304,s^(-1) +fold1_WT_idx001516,kcat,DLKcat,MQHKLLINGELVSGEGEKQPVYNPATGDVLLEIAEASAEQVDAAVRAADAAFAEWGQTTPKVRAECLLKLADVIEENGQVFAELESRNCGKPLHSAFNDEIPAIVDVFRFFAGAARCLNGLAAGEYLEGHTSMIRRDPLGVVASIAPWNYPLMMAAWKLAPALAAGNCVVLKPSEITPLTALKLAELAKDIFPAGVINILFGRGKTVGDPLTGHPKVRMVSLTGSIATGEHIISHTASSIKRTHMELGGKAPVIVFDDADIEAVVEGVRTFGYYNAGQDCTAACRIYAQKGIYDTLVEKLGAAVATLKSGAPDDESTELGPLSSLAHLERVGKAVEEAKATGHIKVITGGEKRKGNGYYYAPTLLAGALQDDAIVQKEVFGPVVSVTPFDNEEQVVNWANDSQYGLASSVWTKDVGRAHRVSARLQYGCTWVNTHFMLVSEMPHGGQKLSGYGKDMSLYGLEDYTVVRHVMVKH,NCCCC=O,nadp+,2.3488,0.37084603823597656,s^(-1) +fold1_WT_idx001520,kcat,DLKcat,MAVVAAAAGWLLRLRAAGAEGHWRRLPGAGLARGFLHPAATVEDAAQRRQVAHFTFQPDPEPREYGQTQKMNLFQSVTSALDNSLAKDPTAVIFGEDVAFGGVFRCTVGLRDKYGKDRVFNTPLCEQGIVGFGIGIAVTGATAIAEIQFADYIFPAFDQIVNEAAKYRYRSGDLFNCGSLTIRSPWGCVGHGALYHSQSPEAFFAHCPGIKVVIPRSPFQAKGLLLSCIEDKNPCIFFEPKILYRAAAEEVPIEPYNIPLSQAEVIQEGSDVTLVAWGTQVHVIREVASMAKEKLGVSCEVIDLRTIIPWDVDTICKSVIKTGRLLISHEAPLTGGFASEISSTVQEECFLNLEAPISRVCGYDTPFPHIFEPFYIPDKWKCYDALRKMINY,CC(C)C(=O)C(=O)O,2-dehydro-d-gluconate,2.603,0.41547416810923576,s^(-1) +fold1_MD_idx001526,kcat,DLKcat,MVDQATLDKLEAGFKKLQEASDCKSLLKKHLTKDVFDSIKNKKTGMGATLLDVIQSGVENLPGHPDSGVGIYAPDAESYRTFGPLFDPIIDDYHGGFKLTDKHPPKEWGDINTLVDLDPGGQFIISTRVRCGRSLQGYPFNPCLTAEQYKEMEEKVSSTLSSMEDELKGTYYPLTGMSKATQQQLIDDHFLFKEGDRFLQTANACRYWPTGRGIFHNDAKTFLVWVNEEDHLRIISMQKGGDLKTVYKRLVTAVDNIESKLPFSHDDRFGFLTFCPTNLGTTMRASVHIQLPKLAKDRKVLEDIASKFNLQVRGTRGEHTESEGGVYDISNKRRLGLTEYQAVREMQDGILEMIKMEKAAA,CN(CC(=O)O)C(=N)NP(=O)(O)O,nad+,2.2473,0.35166105179067264,s^(-1) +fold1_MD_idx001533,kcat,DLKcat,MTAIAPVITIDGPSGAGKGTLCKAMAEALQWHLLDSGAIYRVLALAALHHHVDVASEDALVPLASHLDVRFVSTNGNLEVILEGEDVSGEIRTQEVANAASQVAAFPRVMEALLRRQRAFRELPGLIADGRDMGTVVFPDAPVKIFLDASSEERAHRRMLQLQEKGFSVNFERLLAEIKERDDRDRNRAVAPLVPAADALVLDSTTLSIEQVIEKALQYARQKLALA,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,udpglucose,0.2197,-0.6581699430794897,s^(-1) +fold1_MD_idx001537,kcat,DLKcat,MTAIAPVITIDGPSGAGKGTLCKAMAEALQWHLLDSGAIYRVLALAALHHHVDVASEDALVPLASHLDVRFVSTNGNLEVILEGEDVSGEIRTQEVANAASQVAAFPRVREALLRRQRAFRELPGLIADGRSMGTVVFPDAPVKIFLDASSEERAHRRMLQLQEKGFSVNFERLLAEIKERDDRDRNRAVAPLVPAADALVLDSTTLSIEQVIEKALQYARQKLALA,N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(O)n1,nad+,0.24,-0.619788758288394,s^(-1) +fold1_WT_idx001538,kcat,DLKcat,MLRAAARFGPRLGRRLLSAAATQAVPAPNQQPEVFCNQIFINNEWHDAVSRKTFPTVNPSTGEVICQVAEGDKEDVDKAVKAARAAFQLGSPWRRMDASHRGRLLNRLADLIERDRTYLAALETLDNGKPYVISYLVDLDMVLKCLRYYAGWADKYHGKTIPIDGDFFSYTRHEPVGVCGQIIPWNFPLLMQAWKLGPALATGNVVVMKVAEQTPLTALYVANLIKEAGFPPGVVNIVPGFGPTAGAAIASHEDVDKVAFTGSTEIGRVIQVAAGSSNLKRVTLELGGKSPNIIMSDADMDWAVEQAHFALFFNQGQCCCAGSRTFVQEDIYDEFVERSVARAKSRVVGNPFDSKTEQGPQVDETQFKKILGYINTGKQEGAKLLCGGGIAADRGYFIQPTVFGDVQDGMTIAKEEIFGPVMQILKFKTIEEVVGRANNSTYGLAAAVFTKDLDKANYLSQALQAGTVWVNCYDVFGAQSPFGGYKMSGSGRELGEYGLQAYTEVKTVTVKVPQKNS,O=CCc1ccccc1,tropinone,17.905,1.2529743253479217,s^(-1) +fold1_WT_idx001540,kcat,DLKcat,MLRAAARFGPRLGRRLLSAAATQAVPAPNQQPEVFCNQIFINNEWHDAVSRKTFPTVNPSTGEVICQVAEGDKEDVDKAVKAARAAFQLGSPWRRMDASHRGRLLNRLADLIERDRTYLAALETLDNGKPYVISYLVDLDMVLKCLRYYAGWADKYHGKTIPIDGDFFSYTRHEPVGVCGQIIPWNFPLLMQAWKLGPALATGNVVVMKVAEQTPLTALYVANLIKEAGFPPGVVNIVPGFGPTAGAAIASHEDVDKVAFTGSTEIGRVIQVAAGSSNLKRVTLELGGKSPNIIMSDADMDWAVEQAHFALFFNQGQCCCAGSRTFVQEDIYDEFVERSVARAKSRVVGNPFDSKTEQGPQVDETQFKKILGYINTGKQEGAKLLCGGGIAADRGYFIQPTVFGDVQDGMTIAKEEIFGPVMQILKFKTIEEVVGRANNSTYGLAAAVFTKDLDKANYLSQALQAGTVWVNCYDVFGAQSPFGGYKMSGSGRELGEYGLQAYTEVKTVTVKVPQKNS,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,nad+,3.6119,0.5577357178182721,s^(-1) +fold1_WT_idx001545,kcat,DLKcat,MSSSGTPDLPVLLTDLKIQYTKIFINNEWHDSVSGKKFPVFNPATEEELCQVEEGDKEDVDKAVKAARQAFQIGSPWRTMDASERGRLLYKLADLIERDRLLLATMESMNGGKLYSNAYLNDLAGCIKTLRYCAGWADKIQGRTIPIDGNFFTYTRHEPIGVCGQIIPWNFPLVMLIWKIGPALSCGNTVVVKPAEQTPLTALHVASLIKEAGFPPGVVNIVPGYGPTAGAAISSHMDIDKVAFTGSTEVGKLIKEAAGKSNLKRVTLELGGKSPCIVLADADLDNAVEFAHHGVFYHQGQCCIAASRIFVEESIYDEFVRRSVERAKKYILGNPLTPGVTQGPQIDKEQYDKILDLIESGKKEGAKLECGGGPWGNKGYFVQPTVFSNVTDEMRIAKEEIFGPVQQIMKFKSLDDVIKRANNTFYGLSAGVFTKDIDKAITISSALQAGTVWVNCYGVVSAQCPFGGFKMSGNGRELGEYGFHEYTEVKTVTVKISQKNS,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,nadh,0.3352,-0.4746959900417611,s^(-1) +fold1_WT_idx001549,kcat,DLKcat,MSSPAQPAVPAPLANLKIQHTKIFINNEWHDSVSGKKFPVLNPATEEVICHVEEGDKADVDKAVKAARQAFQIGSPWRTMDASERGRLLNKLADLMERDRLLLATIEAINGGKVFANAYLSDLGGSIKALKYCAGWADKIHGQTIPSDGDIFTFTRREPIGVCGQIIPWNFPLLMFIWKIGPALSCGNTVVVKPAEQTPLTALHMASLIKEAGFPPGVVNIVPGYGPTAGAAISSHMDVDKVAFTGSTQVGKLIKEAAGKSNLKRVTLELGGKSPCIVFADADLDIAVEFAHHGVFYHQGQCCVAASRIFVEESVYDEFVRKSVERAKKYVLGNPLTQGINQGPQIDKEQHDKILDLIESGKKEGAKLECGGGRWGNKGFFVQPTVFSNVTDEMRIAKEEIFGPVQQIMKFKSIDDVIKRANNTTYGLAAGVFTKDLDRAITVSSALQAGVVWVNCYMILSAQCPFGGFKMSGNGRELGEHGLYEYTELKTVAMKISQKNS,CCC=O,"5alpha-androstane-3alpha,17beta-diol",0.2929,-0.5332806283184014,s^(-1) +fold1_WT_idx001556,kcat,DLKcat,MSVITEQNTYLNFINGEWVKSQSGDMVKVENPADVNDIVGYVQNSTAEDVERAVTAANEAKTAWRKLTGAERGQYLYKTADIMEQRLEEIAACATREMGKTLPEAKGETARGIAILRYYAGEGMRKTGDVIPSTDKDALMFTTRVPLGVVGVISPWNFPVAIPIWKMAPALVYGNTVVIKPATETAVTCAKIIACFEEAGLPAGVINLVTGPGSVVGQGLAEHDGVNAVTFTGSNQVGKIIGQAALARGAKYQLEMGGKNPVIVADDADLEAAAEAVITGAFRSTGQKCTATSRVIVQSGIYERFKEKLLQRTKDITIGDSLKEDVWMGPIASKNQLDNCLSYIEKGKQEGASLLIGGEKLENGKYQNGYYVQPAIFDNVTSEMTIAQEEIFGPVIALIKVDSIEEALNIANDVKFGLSASIFTENIGRMLSFIDEIDAGLVRINAESAGVELQAPFGGMKQSSSHSREQGEAAKDFFTAIKTVFVKP,CCCCCC=O,nadp+,1.4451,0.15989790103409648,s^(-1) +fold1_MD_idx001567,kcat,DLKcat,MPFPVTTQGSQQTQPPQKHYGITSPISLAAPKETDCLLTQKLVETLKPFGVFEEEEELQRRILILGKLNNLVKEWIREISESKNLPQSVIENVGGKIFTFGSYRLGVHTKGADIDALCVAPRHVDRSDFFTSFYDKLKLQEEVKDLRAVEEAFVPVIKLCFDGIEIDILFARLALQTIPEDLDLRDDSLLKNLDIRCIRSLNGCRVTDEILHLVPNIDNFRLTLRAIKLAAKRHNIYSNILGFLGGVSWAMLVARTCQLYPNAIASTLVHKFFLVFSKWEWPNPVLLKQPEECNLNLPVWDPRVNPSDRYHLMPIITPAYPQQNSTYNVSVSTRMVMVEEFKQGLAITDEILLSKAEWSKLFEAPNFFQKYKHYIVLLASAPTEKQRLEWVGLVESKIRILVGSLEKNEFITLAHVNPQSFPAPKENPDKEEFRTMWVIGLVFKKTENSENLSVDLTYDIQSFTDTVYRQAINSKMFEVDMKIAAMHVKRKQLHQLLPSHVLQKKKKHSTEGVKLTPLNDSSLDLSMDSDNSMSVPSPTSAMKTSPLNSSGSSQGRNSPAPAVTAASVTNIQATEVSLPQINSSESSGGTSSESIPQTATQPAISSPPKPTVSRVVSSTRLVNPPPRPSGNAAAKIPNPIVGVKRTSSPHKEESPKKTKTEEDETSEDANCLALSGHDKTETKEQLDTETSTTQSETIQTATSLLASQKTSSTDLSDIPALPANPIPVIKNSIKLRLNR,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,sn-glycerol 1-phosphate,0.0379,-1.4213607900319276,s^(-1) +fold1_MD_idx001570,kcat,DLKcat,MPFPVTTQGSQQTQPPQKHYGITSPISLAAPKETDCLLTQKLVETLKPFGVFEEEEELQRRILILGKLNNLVKEWIREISESKNLPQSVIENVGGKIFTFGSYRLGVHTKGADIDALCVAPRHVDRSDFFTSFYDKLKLQEEVKDLRAVEEAFVPAIKLCFDGIEIDILFARLALQTIPEDLDLRDDSLLKNLDIRCIRSLNGCRVTDEILHLVPNIDNFRLTLRAIKLWAKRHNIYSNILGFLGGVSWAMLVARTCQLYPNAIASTLVHKFFLVFSKWEWPNPVLLKQPEECNLNLPVWDPRVNPSDRYHLMPIITPAYPQQNSTYNVSVSTRMVMVEEFKQGLAITDEILLSKAEWSKLFEAPNFFQKYKHYIVLLASAPTEKQRLEWVGLVESKIRILVGSLEKNEFITLAHVNPQSFPAPKENPDKEEFRTMWVIGLVFKKTENSENLSVDLTYDIQSFTDTVYRQAINSKMFEVDMKIAAMHVKRKQLHQLLPSHVLQKKKKHSTEGVKLTPLNDSSLDLSMDSDNSMSVPSPTSAMKTSPLNSSGSSQGRNSPAPAVTAASVTNIQATEVSLPQINSSESSGGTSSESIPQTATQPAISSPPKPTVSRVVSSTRLVNPPPRPSGNAAAKIPNPIVGVKRTSSPHKEESPKKTKTEEDETSEDANCLALSGHDKTETKEQLDTETSTTQSETIQTATSLLASQKTSSTDLSDIPALPANPIPVIKNSIKLRLNR,[Mg+2],sn-glycerol 1-phosphate,0.2865,-0.5428753736965912,s^(-1) +fold1_WT_idx001574,kcat,DLKcat,MPVDVASPAGKTVCVTGAGGYIASWIVKILLERGYTVKGTVRNPDDPKNTHLRELEGGKERLILCKADLQDYEALKAAIDGCDGVFHTASPVTDDPEQMVEPAVNGAKFVINAAAEAKVKRVVITSSIGAVYMDPNRDPEAVVDESCWSDLDFCKNTKNWYCYGKMVAEQAAWETAKEKGVDLVVLNPVLVLGPPLQPTINASLYHVLKYLTGSAKTYANLTQAYVDVRDVALAHVLVYEAPSASGRYLLAESARHRGEVVEILAKLFPEYPLPTKCKDEKNPRAKPYKFTNQKIKDLGLEFTSTKQSLYDTVKSLQEKGHLAPPPPPPSASQESVENGIKIGS,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)/C=C/c1ccc(O)c(O)c1,1-deoxy-d-xylulose 5-phosphate,1.4882,0.17266130020153478,s^(-1) +fold1_WT_idx001578,kcat,DLKcat,MATTNGAVENGQPDGKPPALPRPIRNLEVKFTKIFINNDWHESKSGRKFATYNPSTLEKICEVEEGDKPDVDKAVEAAQAAFQRGSPWRRLDALSRGQLLHQLADLVERDRAILATLETMDTGKPFLHAFFVDLEGCIKTFRYFAGWADKIQGRTIPTDDNVVCFTRHEPIGVCGAITPWNFPLLMLAWKLAPALCCGNTVVLKPAEQTPLTALYLASLIKEVGFPPGVVNIVPGFGPTVGAAISSHPQINKIAFTGSTEVGKLVREAASRSNLKRVTLELGGKNPCIVCADADLDLAVECAHQGVFFNQGQCCTAASRVFVEEQVYGEFVRRSVEFAKKRPVGDPFDAKTEQGPQIDQKQFDKILELIESGKKEGAKLECGGSAMEDRGLFIKPTVFSDVTDNMRIAKEEIFGPVQPILKFKNLEEVIKRANSTDYGLTAAVFTKNLDKALKLAAALESGTVWINCYNAFYAQAPFGGFKMSGNGRELGEYALAEYTEVKTVTIKLEEKNP,CCCCCCCC=O,1-deoxy-d-xylulose 5-phosphate,3.9516,0.5967729767595327,s^(-1) +fold1_MD_idx001578,kcat,DLKcat,MPFPVTTQGSQQTQPPQKHYGITSPISLAAPKETDCLLTQKLVETLKPFGVFEEEEELQRRILILGKLNNLVKEWIREISESKNLPQSVIENVGGKIFTFGSYRLGVHTKGADIDALCVAPRHVDRSDFFTSFYDKLKLQEEVKDLRAVEEAFVPVIKLCFDGIEIDILFARLALQTIPEDLDLRDDSLLKNLDIRCIRSLNGCRVTDEILHLVPNIDNFRLTLRAIKLWAARHNIYSNILGFLGGVSWAMLVARTCQLYPNAIASTLVHKFFLVFSKWEWPNPVLLKQPEECNLNLPVWDPRVNPSDRYHLMPIITPAYPQQNSTYNVSVSTRMVMVEEFKQGLAITDEILLSKAEWSKLFEAPNFFQKYKHYIVLLASAPTEKQRLEWVGLVESKIRILVGSLEKNEFITLAHVNPQSFPAPKENPDKEEFRTMWVIGLVFKKTENSENLSVDLTYDIQSFTDTVYRQAINSKMFEVDMKIAAMHVKRKQLHQLLPSHVLQKKKKHSTEGVKLTPLNDSSLDLSMDSDNSMSVPSPTSAMKTSPLNSSGSSQGRNSPAPAVTAASVTNIQATEVSLPQINSSESSGGTSSESIPQTATQPAISSPPKPTVSRVVSSTRLVNPPPRPSGNAAAKIPNPIVGVKRTSSPHKEESPKKTKTEEDETSEDANCLALSGHDKTETKEQLDTETSTTQSETIQTATSLLASQKTSSTDLSDIPALPANPIPVIKNSIKLRLNR,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,1-deoxy-d-xylulose 5-phosphate,0.0361,-1.442492798094342,s^(-1) +fold1_MD_idx001580,kcat,DLKcat,MTDTKQLFIEAGQSQLFHNWESLSRKDQEELLSNLEQISSKRSPAKLLEDCQNAIKFSLANSSKDTGVEISPLPPTSYESLIGNSKKENEYWRLGLEAIGKGEVAVILMAGAQGTRLGSSQPKGCYDIGLPSKKSLFQIQAEKLIRLQDMVKDKKVEIPWYIMTSGPTRAATEAYFQEHNYFGLNKEQITFFNQGTLPAFDLTGKHFLMKDPVNLSQSPDGNGGLYRAIKENKLNEDFDRRGIKHVYMYCVDNVLSKIADPVFIGFAIKHGFELATKAVRKRDAHESVGLIATKNEKPCVIEYSEISNELAEAKDKDGLLKLRAGNIVNHYYLVDLLKRDLDQWCENMPYHIAKKKIPAYDSVTGKYTKPTEPNGIKLEQFIFDVFDTVPLNKFGCLEVDRCKEFSPLKNGPGSKNDNPETSRLAYLKLGTSWLEDAGAIVKDGVLVEVSSKLSYAGENLSQFKGKVFDRSGIVLEK,CC(O)=N[C@H]1C(OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1O,nadph,0.7483,-0.12592425477696517,s^(-1) +fold1_WT_idx001584,kcat,DLKcat,MSERVKVAILGSGNIGTDLMYKLLKNPGHMELVAVVGIDPKSEGLARARALGLEASHEGIAYILERPEIKIVFDATSAKAHVRHAKLLREAGKIAIDLTPAARGPYVVPPVNLKEHLDKDNVNLITCGGQATIPLVYAVHRVAPVLYAEMVSTVASRSAGPGTRQNIDEFTFTTARGLEAIGGAKKGKAIIILNPAEPPILMTNTVRCIPEDEGFDREAVVASVRAMEREVQAYVPGYRLKADPVFERLPTPWGERTVVSMLLEVEGAGDYLPKYAGNLDIMTASARRVGEVFAQHLLGKPVEEVVA,CCC=O,nadph,15.1668,1.180893959894135,s^(-1) +fold1_MD_idx001586,kcat,DLKcat,MLNNAMSVVILAAGKGTAMYSDLPKVLHTLAGKAMVQHVIDAANELGAAHVHLVYGHGGDLLKQALKDDNLNWVLQAEQLGTGHAMQQAAPFFADDEDILMLYGDVPLISVETLQRLRDAKPQGGIGLLTVKLDDPTGYGRITRENGKVTGIVEHKDATDEQRQIQEINTGILIANGADMKRWLAKLTNNNAQGEYYITDIIALAYQEGREIVAVHPQRLSEVEGVNNRLQLSRLERVYQSEQAEKLLLAGVMLRDPARFDLRGTLTHGRDVEIDTNVIIEGNVTLGHRVKIGTGCVIKNSVIGDDCEISPYTVVEDANLAAACTIGPFARLRPGAELLEGAHVGNFVEMKKARLGKGSKAGHLTYLGDAEIGDNVNIGAGTITCNYDGANKFKTIIGDDVFVGSDTQLVAPVTVGKGATIAAGTTVTRNVGENALAISRVPQTQKEGWRRPVKKK,CC(O)=N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1O,nadph,4.4376,0.6471481528707791,s^(-1) +fold1_MD_idx001587,kcat,DLKcat,MLNNAMSVVILAAGKGTRMYSDLPAVLHTLAGKAMVQHVIDAANELGAAHVHLVYGHGGDLLKQALKDDNLNWVLQAEQLGTGHAMQQAAPFFADDEDILMLYGDVPLISVETLQRLRDAKPQGGIGLLTVKLDDPTGYGRITRENGKVTGIVEHKDATDEQRQIQEINTGILIANGADMKRWLAKLTNNNAQGEYYITDIIALAYQEGREIVAVHPQRLSEVEGVNNRLQLSRLERVYQSEQAEKLLLAGVMLRDPARFDLRGTLTHGRDVEIDTNVIIEGNVTLGHRVKIGTGCVIKNSVIGDDCEISPYTVVEDANLAAACTIGPFARLRPGAELLEGAHVGNFVEMKKARLGKGSKAGHLTYLGDAEIGDNVNIGAGTITCNYDGANKFKTIIGDDVFVGSDTQLVAPVTVGKGATIAAGTTVTRNVGENALAISRVPQTQKEGWRRPVKKK,CC(O)=N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1O,nadph,60.9937,1.7852849793298848,s^(-1) +fold1_MD_idx001589,kcat,DLKcat,MQFALALDTNSGPHQIRSCEGDGIDRLEKLSIGGRKQEKALRNRCFGGRVAATTQCILTSDACPETLHSQTQSSRKNYADANRVSAIILGGGTGSQLFPLTSTRATPAVPVGGCYRLIDIPMSNCFNSGINKIFVMSQFNSTSLNRHISRTYLEGGINFADGSVQVLAATQMPEEPAGWFQGTADSIRKFIWVLEDYYSHKSIDNIVILSGDQLYRMNYMELVQKHVEDDADITISCAPVDESRASKNGLVKIDHTGRVLQFFEKPKGADLNSMRVETNFLSYAIDDAQKYPYLASMGIYVFKKDALLDLLKSKYTQLHDFGSEILPRAVLDHSVQACIFTGYWEDVGTIKSFFDANLALTEQPSKFDFYDPKTPFFTAPRCLPPTQLDKCKMKYAFISDGCLLRECNIEHSVIGVCSRVSSGCELKDSVMMGADTYETEEEASKLLLAGKVPVGIGRNTKIRNCIIDMNARIGKNVVITNSKGIQEADHPEEGYYIRSGIVVILKNATINDGSVI,O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,pyruvate,3.2237,0.5083546192351778,s^(-1) +fold1_WT_idx001591,kcat,DLKcat,MSQRLAAYENMSLQLIAGEWRVGKAGRDLDVLDPFTQEKLLQIPLANREDLDEAYRSARQAQVAWAACGPSERAQVMLNAVRIFDERRDEIIDWIIRESGSTRIKAQIEWGAARAITQESASLPSRVHGRILASDVPGKESRVYREPLGVIGIISPWNFPLHLTARSLAPALALGNACVIKPASDTPVTGGLLLAHIFEEAGLPKGVLSVVVGSGSEIGDAFVEHEVPGFISFTGSTQVGRNIGRIAAGGEHLKHVALELGGNSPFVVLADADLDQAVNAAVVGKFLHQGQICMAINRIIVEDSVYDEFVNRYAERVKSLPYGDPSKPETVVGPVINAKQLAGLQDKIATAKSEGARVMVEGEAQGNVLPPHVFADVTADMEIAREEIFGPLVGIQRARDEAHALELANSSEYGLSSAVFTSSLERGVKFARGIRAGMTHINDIPVNDEPNAPFGGEKNSGLGRFNGDWAIEEFTTDHWITVQHAPRRYPF,Cc1cc(C=O)ccc1O,pyruvate,0.3412,-0.46699097750451457,s^(-1) +fold1_WT_idx001610,kcat,DLKcat,MCRFLISTPFSRRRGERKAEAGRMARSVSYVSAAKLLAMARSNPRVAIIDVRDEERSYQAHIGGSHHFSSRSFAARLPELARATGDKDTVVFHCALSKVRGPSCAKMFSDYLSETKEESGTKNIMVLERGFNGWELSGQPVCRCTDAPCKGTCSPEEPEL,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,l-lactate,0.1829,-0.7377862945235831,s^(-1) +fold1_MD_idx001612,kcat,DLKcat,MNKNKNIGIILAGGVGSRMGLGYPKQFSKIAGKTALEHTLAIFQEHKEIDEIIIVSERTSYRRIEDIVSKLDFSKVNRIIFGGKERSDSTLSAITALQDEPENTKLIIHDAVRPLLATEIISECIAKLDKYNAVDVAIPAVDTIVHVNNDTQEIIKIPKRAEYYQGQTPQAFKLGTLKKAYDIYTQGGIEGTCDCSIVLKTLPEERVGIVSGSETNIKLTRPVDLFIADKLFQSRSHFSLRNITSIDRLYDMKDQVLVVIGGSYGIGAHIIDIAKKFGIKTYSLSRSNGVDVGDVKSIEKAFAEIYAKEHKIDHIVNTAAVLNHKTLVSMSYEEILTSINVNYTGMINAVITAYPYLKQTHGSFLGFTSSSYTRGRPFYAIYSSAAAAVVNLTQAISEEWLPDNIKINCVNPERTKTPMRTKAFGIEPEGTLLDAKTVAFASLVVLASRETGNIIDVVLKDEEYITNILADLYK,O=P(O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO,nadh,2.195,0.34143452457814016,s^(-1) +fold1_MD_idx001615,kcat,DLKcat,MATTHLDVCAVVPAAGFGRRMQTECPKQYLSIGNQTILEHSVYALLAHPRVKRVVIAISPGDSRFAQLPLANHPQITVVDGGDERADSVLAGLKAAGDAQWVLVHDAAAPCLHQDDLARLLALSETSRTGGILAAPVRDTMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGAAITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,nadh,0.387,-0.4122890349810886,s^(-1) +fold1_MD_idx001619,kcat,DLKcat,MATTHLDVCAVVPAAGFGRKMQTECPKQYLSIGNQTILEHSVHALLAHPRVKRVVIAISPGDSRFAQLPLANHPRITVVDGGEERADSVLAGLKAAGDAQWVLVHDAARPCLHQDDLARLLALSETSRTGGILAAPVRDTMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGATITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,nad+,1.0355,0.015150103229471438,s^(-1) +fold1_WT_idx001623,kcat,DLKcat,MVAELTALRDQIDEVDKALLNLLAKRLELVAEVGEVKSRFGLPIYVPEREASMLASRRAEAEALGVPPDLIEDVLRRVMRESYSSENDKGFKTLCPSLRPVVIVGGGGQMGRLFEKMLTLSGYQVRILEQHDWDRAADIVADAGMVIVSVPIHVTEQVIGKLPPLPKDCILVDLASVKNGPLQAMLVAHDGPVLGLHPMFGPDSGSLAKQVVVWCDGRKPEAYQWFLEQIQVWGARLHRISAVEHDQNMAFIQALRHFATFAYGLHLAEENVQLEQLLALSSPIYRLELAMVGRLFAQDPQLYADIIMSSERNLALIKRYYKRFGEAIELLEQGDKQAFIDSFRKVEHWFGDYAQRFQSESRVLLRQANDNRQ,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,3-acetylpyridine-adenine dinucleotide,9.303,0.9686230209569888,s^(-1) +fold1_MD_idx001626,kcat,DLKcat,MATTHLDVCAVVPAAGFGRRMQTECPKQYLSIGNQTILEHSVHALLAHPRVKRVVIAISPGDSRFAQLPLANHPQITVVDGGDERADSVLAGLKAAGDAQWVLVHDAARPCLHQDDLARLLALSETSRTGGILAAPVRDVMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGATITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,pyruvate,0.514,-0.28903688100472424,s^(-1) +fold1_WT_idx001633,kcat,DLKcat,MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAHVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@@H]1O,nadh,0.0057,-2.2441251443275085,s^(-1) +fold1_MD_idx001635,kcat,DLKcat,MATTHLDVCAVVPAAGFGKRMQTECPKQYLSIGNQTILEHSVHALLAHPRVKRVVIAISPGDSRFAQLPLANHPQITVVDGGDERADSVLAGLKAAGDAQWVLVHDAARPCLHQDDLARLLALSETSRTGGILAAPVRDTMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGATITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,nadh,4.2037,0.6236317147316757,s^(-1) +fold1_MD_idx001636,kcat,DLKcat,MATTHLDVCAVVPAAGFGKRMQTECPKQYLSIGNQTILEHSVYALLAHPRVKRVVIAISPGDSRFAQLPLANHPQITVVDGGDERADSVLAGLKAAGDAQWVLVHDAARPCLHQDDLARLLALSETSRTGGILAAPVRDTMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGAAITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,nadh,3.193,0.5041989185394449,s^(-1) +fold1_MD_idx001637,kcat,DLKcat,MKEFYLTVEQIGDSIFERYIDSNGRERTREVEYKPSLFAHCPESQATKYFDIYGKPCTRKLFANMRDASQWIKRMEDIGLEALGMDDFKLAYLSDTYNYEIKYDHTKIRVANFDIEVTSPDGFPEPSQAKHPIDAITHYDSIDDRFYVFDLLNSPYGNVEEWSIEIAAKLQEQGGDEVPSEIIDKIIYMPFDNEKELLMEYLNFWQQKTPVILTGWNVESFDIPYVYNRIKNIFGESTAKRLSPHRKTRVKVIENMYGSREIITLFGISVLDYIDLYKKFSFTNQPSYSLDYISEFELNVGKLKYDGPISKLRESNHQRYISYNIIDVYRVLQIDAKRQFINLSLDMGYYAKIQIQSVFSPIKTWDAIIFNSLKEQNKVIPQGRSHPVQPYPGAFVKEPIPNRYKYVMSFDLTSLYPSIIRQVNISPETIAGTFKVAPLHDYINAVAERPSDVYSCSPNGMMYYKDRDGVVPTEITKVFNQRKEHKGYMLAAQRNGEIIKEALHNPNLSVDEPLDVDYRFDFSDEIKEKIKKLSAKSLNEMLFRAQRTEVAGMTAQINRKLLINSLAGALGNVWFRYYDLRNATAITTFGQMALQWIERKVNEYLNEVCGTEGEAFVLYGDTDSIYVSADKIIDKVGESKFRDTNHWVDFLDKFARERMEPAIDRGFREMCEYMNNKQHLMFMDREAIAGPPLGSKGIGGFWTGKKRYALNVWDMEGTRYAEPKLKIMGLETQKSSTPKAVQKALKECIRRMLQEGEESLQEYFKEFEKEFRQLNYISIASVSSANNIAKYDVGGFPGPKCPFHIRGILTYNRAIKGNIDAPQVVEGEKVYVLPLREGNPFGDKCIAWPSGTEITDLIKDDVLHWMDYTVLLEKTFIKPLEGFTSAAKLDYEKKASLFDMFDF,N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(O)n1,nadh,0.3147,-0.5021032570867797,s^(-1) +fold1_MD_idx001646,kcat,DLKcat,MKEFYLTVEQIGDSIFERYIDSNGRERTREVEYKPSLFAHCPESQATKYFDIYGKPCTRKLFANMRDASQWIKRMEDIGLEALGMDDFKLAYLSDTYNYEIKYDHTKIRVANFDIEVTSPDGFPEPSQAKHPIDAITHYDSIDDRFYVFDLLNSPYGNVEEWSIEIAAKLQEQGGDEVPSEIIDKIIYMPFDNEKELLMEYLNFWQQKTPVILTGWNVESFAIPYVYNRIKNIFGESTAKRLSPHRKTRVKVIENMYGSREIITLFGISVLDYIDLYKKFSFTNQPSYSLDYISEFELNVGKLKYDGPISKLRESNHQRYISYNIIAVYRVLQIDAKRQFINLSLDMGYYAKIQIQSVFSPIKTWDAIIFNSLKEQNKVIPQGRSHPVQPYPGAFVKEPIPNRYKYVMSFDLTSLYPSIIRQVNISPETIAGTFKVAPLHDYINAVAERPSDVYSCSPNGMMYYKDRDGVVPTEITKVFNQRKEHAGYMLAAQRNGEIIKEALHNPNLSVDEPLDVDYRFDFSDEIKEKIKKLSAKSLNEMLFRAQRTEVAGMTAQINRKLLINSLYGALGNVWFRYYDLRNATAITTFGQMALQWIERKVNEYLNEVCGTEGEAFVLYGDTDSIYVSADKIIDKVGESKFRDTNHWVDFLDKFARERMEPAIDRGFREMCEYMNNKQHLMFMDREAIAGPPLGSKGIGGFWTGKKRYALNVWDMEGTRYAEPKLKIMGLETQKSSTPKAVQKALKECIRRMLQEGEESLQEYFKEFEKEFRQLNYISIASVSSANNIAKYDVGGFPGPKCPFHIRGILTYNRAIKGNIDAPQVVEGEKVYVLPLREGNPFGDKCIAWPSGTEITDLIKDDVLHWMDYTVLLEKTFIKPLEGFTSAAKLDYEKKASLFDMFDF,N=c1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O3)c2[nH]1,3-hydroxypyruvate,0.0181,-1.7423214251308154,s^(-1) +fold1_WT_idx001650,kcat,DLKcat,MAFNSADINSFRDIWVFCEQREGKLINTDFELISEGRKLADERGSKLVGILLGHEVEEIAKELGGYGADKVIVCDHPELKFYTTDAYAKVLCDVVMEEKPEVILIGATNIGRDLGPRCAARLHTGLTADCTHLDIDMNKYVDFLSTSSTLDISSMTFPMEDTNLKMTRPAFGGHLMATIICPRFRPCMSTVRPGVMKKAEFSQEMAQACQVVTRHVNLSDEDLKTKVINIVKETKKIVDLIGAEIIVSVGRGISKDVQGGIALAEKLADAFGNGVVGGSRAVIDSGWLPADHQVGQTGKTVHPKVYVALGISGAIQHKAGMQDSELIIAVNKDETAPIFDCADYGITGDLFKIVPMMIDAIKEGKNA,C=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,pyruvate,47.478,1.676492416111153,s^(-1) +fold1_MD_idx001650,kcat,DLKcat,MKEFYLTVEQIGDSIFERYIDSNGRERTREVEYKPSLFAHCPESQATKYFDIYGKPCTRKLFANMRDASQWIKRMEDIGLEALGMDDFKLAYLSDTYNYEIKYDHTKIRVANFDIEVTSPDGFPEPSQAKHPIDAITHYDSIDDRFYVFDLLNSPYGNVEEWSIEIAAKLQEQGGDEVPSEIIDKIIYMPFDNEKELLMEYLNFWQQKTPVILTGWNVESFAIPYVYNRIKNIFGESTAKRLSPHRKTRVKVIENMYGSREIITLFGISVLDYIDLYKKFSFTNQPSYSLDYISEFELNVGKLKYDGPISKLRESNHQRYISYNIIAVYRVLQIDAKRQFINLSLDMGYYAKIQIQSVFSPIKTWDAIIFNSLKEQNKVIPQGRSHPVQPYPGAFVKEPIPNRYKYVMSFDLTSLYPSIIRQVNISPETIAGTFKVAPLHDYINAVAERPSDVYSCSPNGMMYYKDRDGVVPTEITKVFNQRAEHKGYMLAAQRNGEIIKEALHNPNLSVDEPLDVDYRFDFSDEIKEKIKKLSAKSLNEMLFRAQRTEVAGMTAQINRKLLINSLYGALGNVWFRYYDLRNATAITTFGQMALQWIERKVNEYLNEVCGTEGEAFVLYGDTDSIYVSADKIIDKVGESKFRDTNHWVDFLDKFARERMEPAIDRGFREMCEYMNNKQHLMFMDREAIAGPPLGSKGIGGFWTGKKRYALNVWDMEGTRYAEPKLKIMGLETQKSSTPKAVQKALKECIRRMLQEGEESLQEYFKEFEKEFRQLNYISIASVSSANNIAKYDVGGFPGPKCPFHIRGILTYNRAIKGNIDAPQVVEGEKVYVLPLREGNPFGDKCIAWPSGTEITDLIKDDVLHWMDYTVLLEKTFIKPLEGFTSAAKLDYEKKASLFDMFDF,O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1,pyruvate,0.1839,-0.7354182707619226,s^(-1) +fold1_WT_idx001652,kcat,DLKcat,MRIYVCVKQVPDTSGKVAVNPDGTLNRASMAAIINPDDMSAIEQALKLKDETGCQVTALTMGPPPAEGMLREIIAMGADDGVLISAREFGGSDTFATSQIISAAIHKLGLSNEDMIFCGRQAIDGDTAQVGPQIAEKLSIPQVTYGAGIKKSGDLVLVKRMLEDGYMMIEVETPCLITCIQDKAVKPRYMTLNGIMECYSKPLLVLDYEALKDEPLIELDTIGLKGSPTNIFKSFTPPQKGVGVMLQGTDKEKVEDLVDKLMQKHVI,CCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,2-oxoadipate,15.7995,1.1986433432406949,s^(-1) +fold1_MD_idx001655,kcat,DLKcat,MSLVVDTNKRKQKGKSFYTEEQKKVMIENTVIKCILKSLKNNLGSLELLISIDSEHQFLEDYQLFLKLKERRSGTESEFPLQNTGSLEYKTEINAHVLPMPVEMGQTYDFYVEFRKKYEDAEQEPLLKRLSAEVNSIERAFHVDQTTELLILPYTTDKGNFSIKVKREAKIIRFDQIEISSEEISITGYAGYLSSENQYRIKNLNLILKKGGETPIEEKFPIKLERKTHGLENMRADGFVPELYDFEVKVPLKEIPFSNEKRYVYRLFMEYICNDDEGTDIQFNSTALVLGDRKNKLKGLVSIIKTNNAPVRYEVFKKKKKQTLGIRVNDYSLKTRMKYFIKGKKKRLVSKIKKITKMRNKLITKTYKSLFMMASRMPVKRKTVIFESFNGKQYSCNPRAIYEYMRENHPEYKMYWSVNKQYSAPFDEKGIPYINRLSLKWLFAMARAEYWVVNSRLPLWIPKPSHTTYLQTWHGTPLKRLAMDMEEVHMPGTNTKKYKRNFIKEASNWDYLISPNGYSTEIFTRAFQFNKTMIESGYPRNDFLHNDNNEETISLIKSRLNIPRDKKVILYAPTWRDDQFYAKGRYKFDLDLDLHQLRQELGNEYIVILRMHYLVAENFDLGPFEGFAYDFSAYEDIRALYMVSDLLITDYSSVFFDFANLKRPMLFFVPDIETYRDKLRGFYFDFEKEAPGPLVKTTEETIEAIKQISSPDYKLPVSFGPFYDKFCYLESGRSSEKVVNTVFKAE,O=P(O)(O)OCC(O)COP(=O)(O)OCC(O)CO,co2+,18.0064,1.2554268934738986,s^(-1) +fold1_MD_idx001659,kcat,DLKcat,MVFPAKRFCLVPSMEGVRWAFSCGTWLPSRAEWLLAVRSIQPEEKERIGQFVFARDAKAAMAGRLMIRKLVAEKLNIPWNHIRLQRTAKGKPVLAKDSSNPYPNFNFNISHEGDYAVLAAEPELQVGIDIMKTSFPGRGSIPEFFHIMKRKFTNKEWETIRSFKDEWTQLDMFYRNWALKQSFIKAIGVGLGFELQRLEFDLSPLNLDIGQVYKETRLFLDGEEEKEWAFEESKIDEHHFVAVALRKPDGSRHQDVPSQDDSKPTQRQFTILNFNDLMSSAVPMTPEDPSFWDCFCFTEEIPIRNGTKS,[Mg+2],pyruvate,0.0002,-3.6989700043360187,s^(-1) +fold1_WT_idx001661,kcat,DLKcat,MNHSLKPWNTFGIDHNAQHIVCAEDEQQLLNAWQYATAEGQPVLILGEGSNVLFLEDYRGTVIINRIKGIEIHDEPDAWYLHVGAGENWHRLVKYTLQEGMPGLENLALIPGCVGSSPIQNIGAYGVELQRVCAYVDSVELATGKQVRLTAKECRFGYRDSIFKHEYQDRFAIVAVGLRLPKEWQPVLTYGDLTRLDPTTVTPQQVFNAVCHMRTTKLPDPKVNGNAGSFFKNPVVSAETAKALLSQFPTAPNYPQADGSVKLAAGWLIDQCQLKGMQIGGAAVHRQQALVLINEDNAKSEDVVQLAHHVRQKVGEKFNVWLEPEVRFIGASGEVSAVETIS,[Na+],pyruvate,11.9625,1.0778219507849,s^(-1) +fold1_WT_idx001662,kcat,DLKcat,MNHSLKPWNTFGIDHNAQHIVCAEDEQQLLNAWQYATAEGQPVLILGEGSNVLFLEDYRGTVIINRIKGIEIHDEPDAWYLHVGAGENWHRLVKYTLQEGMPGLENLALIPGCVGSSPIQNIGAYGVELQRVCAYVDSVELATGKQVRLTAKECRFGYRDSIFKHEYQDRFAIVAVGLRLPKEWQPVLTYGDLTRLDPTTVTPQQVFNAVCHMRTTKLPDPKVNGNAGSFFKNPVVSAETAKALLSQFPTAPNYPQADGSVKLAAGWLIDQCQLKGMQIGGAAVHRQQALVLINEDNAKSEDVVQLAHHVRQKVGEKFNVWLEPEVRFIGASGEVSAVETIS,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,pyruvate,62.873,1.7984641833080612,s^(-1) +fold1_MD_idx001670,kcat,DLKcat,MNSELDYYEKFEEVHGILMYKDFVKYWDNVEAFQARPDDLVIATYPKSGTTWVSEIVYMIYKEGDVEKCKEDVIFNRIPFLECRKENLMNGVKQLDEMNSPRIVKTHLPPELLPASFWEKDCKIIYLCRNAKDVAVAFYYFFLMVAGHPNPGSFPEFVEKFMQGQVPYGSWYKHVKSWWEKGKSPRVLFLFYEDLKEDIRKEVIKLIHFLERKPSEELVDRIIHHTSFQEMKNNPSTNYTTLPDEIMNQKLSPFMRKGITGDWKNHFTVALNEKFDKHYEQQMKESTLKFRTEI,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O,nadh,3.4816,0.541778873682067,s^(-1) +fold1_WT_idx001670,kcat,DLKcat,MQTFQADLAIVGAGGAGLRAAIAAAQANPNAKIALISKVYPMRSHTVAAEGGSAAVAQDHDSFEYHFHDTVAGGDWLCEQDVVDYFVHHCPTEMTQLELWGCPWSRRPDGSVNVRRFGGMKIERTWFAADKTGFHMLHTLFQTSLQFPQIQRFDEHFVLDILVDDGHVRGLVAMNMMEGTLVQIRANAVVMATGGAGRVYRYNTNGGIVTGDGMGMALSHGVPLRDMEFVQYHPTGLPGSGILMTEGCRGEGGILVNKNGYRYLQDYGMGPETPLGEPKNKYMELGPRDKVSQAFWHEWRKGNTISTPRGDVVYLDLRHLGEKKLHERLPFICELAKAYVGVDPVKEPIPVRPTAHYTMGGIETDQNCETRIKGLFAVGECSSVGLHGANRLGSNSLAELVVFGRLAGEQATERAATAGNGNEAAIEAQAAGVEQRLKDLVNQDGGENWAKIRDEMGLAMEEGCGIYRTPELMQKTIDKLAELQERFKRVRITDTSSVFNTDLLYTIELGHGLNVAECMAHSAMARKESRGAHQRLDEGCTERDDVNFLKHTLAFRDADGTTRLEYSDVKITTLPPAKRVYGGEADAADKAEAANKKEKANG,O=C([O-])CCC(=O)[O-],nadh,55.7818,1.7464925242264568,s^(-1) +fold1_WT_idx001674,kcat,DLKcat,MLNAARGLAIRLSTRRALSYSGPCCAAKTSNIAEYKVVDHAFDAVVVGAGGAGLRAAMGLSEGGLKTAVITKLFPTRSHTVAAQGGVNAALGNMNPDDWRWHFYDTVKGSDWLGDQDAIHYMTREAVRAVIELENYGMPFSRTADGKIYQRAFGGQSNDFGRGGQAHRTCCVADRTGHSMLHTLYGSSLQYNCQYFIEFFALDLIMDKGACVGVVAMDLEDGTIHRFRSKNTVLATGGYGRAFFSCTSAHTCTGDGTALATRAGIGNSDMEFVQFHPTGIYGAGCLITEGSRGEGGFLVNSKGERFMERYAPNAKDLASRDVVSRAMTVEIMEGRGVGPEKDHIYLQLHHLPVEQLLTRLPGISETAKIFAGVDVAKEPIPVIPTVHYNMGGVPTNYMGQVLKYTRAKGDQLVPGLYAAGEAAAHSVHGANRLGANSLLDLVIFGRACALSILKNTKPGETPPDLPANAGEASIANLDKMRHANGDIPTAELRLQMQKTMQKHAAVFRRGDILAEGVEKMKGLYKDLKHLKTTDRGLVWNSDLIETLELQNLMLNAMQTIVAAENRKESRGAHARDDFPNRIDEYDYSKPLEGQVKKPIDQHWRKHSIIYQEPETGKVTLDYRPVIDKTLDKSETDWVPPKVRSY,O=C([O-])/C=C/C(=O)[O-],3-hydroxypyruvate,2.8262,0.4512028920571125,s^(-1) +fold1_WT_idx001684,kcat,DLKcat,MAATLLARACGLVRGAPWPWGWRRLHTVYQSVELPETHQMLRQTCRDFAEKELFPIAAQVDKEHRFPAAQVKKMGELGLMAMNVPEELSGAGLDYLAYSIAMEEISRGCASTGVIMSVNNSLYLGPILKFGTKEQKQQWVAPFTSGDKIGCFALSEPGNGSDAGAAATTARADGDSWVLSGTKAWITNAWEASAVVVFASTDRSLHNKGISAFLVPMPTPGLTLGKKEDKLGIRASSTANLIFEDRRIPKDSLLGEPGLGFKIAMQTLDTGRIGIASQALGIAQAALDCAVTYAENRSAFGAPLTKLQAIQFKLADMALALESARLLTWRAAMLKDNKKPFTKEAAMAKLAASEAATAITHQAMQILGGMGYVKEMPAERHYRDARITEIYEGTSEIQRLVVAGHLLKSYRS,CCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,3-hydroxypyruvate,0.5721,-0.2425280522343319,s^(-1) +fold1_MD_idx001686,kcat,DLKcat,MTERIRNVALRSKVCPAETASELIKHGDVVGTSGFTGAGYPKEVPKALAQRMEAAHDRGEKYQISLITGASTGPQLDGELAKANGVYFRSPFNTDATMRNRINAGETEYFDNHLGQVAGRAVQGNYGKFNIALVEATAITEDGGIVPTSSVGNSQTFLNLAEKVIIEVNEWQNPMLEGIHDIWDGNVSGVPTRDIVPIVRADQRVGGPVLRVNPDKIAAIVRTNDRDRNAPFAAPDETAKAIAGYLLDFFGHEVKQNRLPPSLLPLQSGVGNVANAVLEGLKEGPFENLVGYSEVIQDGMLAMLDSGRMRIASASSFSLSPEAAEEINNRMDFFRSKIILRQQDVSASPGIIRRLGCIAMNGMIEADIYGNVNSTRVMGSKMMNGIGGSGDFARSSYLSIFLSPSTAKGGKISAIVPMAAHVDHIMQDAQIFVTEQGLADLRGLSPVQRAREIISKCAHPDYRPMLQDYFDRALKNSFGKHTPHLLTEALSWHQRFIDTGTMLPS,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CCC(=O)O,nad+,1.2343,0.09142072899205131,s^(-1) +fold1_WT_idx001687,kcat,DLKcat,MAAALLARASGPARRALCPRAWRQLHTIYQSVELPETHQMLLQTCRDFAEKELFPIAAQVDKEHLFPAAQVKKMGGLGLLAMDVPEELGGAGLDYLAYAIAMEEISRGCASTGVIMSVNNSLYLGPILKFGSKEQKQAWVTPFTSGDKIGCFALSEPGNGSDAGAASTTARAEGDSWVLNGTKAWITNAWEASAAVVFASTDRALQNKGISAFLVPMPTPGLTLGKKEDKLGIRGSSTANLIFEDCRIPKDSILGEPGMGFKIAMQTLDMGRIGIASQALGIAQTALDCAVNYAENRMAFGAPLTKLQVIQFKLADMALALESARLLTWRAAMLKDNKKPFIKEAAMAKLAASEAATAISHQAIQILGGMGYVTEMPAERHYRDARITEIYEGTSEIQRLVIAGHLLRSYRS,CCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,3-hydroxypyruvate,20.8698,1.3195182871434332,s^(-1) +fold1_MD_idx001694,kcat,DLKcat,MRPPQCLLHTPSLASPLLLLLLWLLGGGVGAEGREDAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPGGTGGNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDALSDTPEALINAGDFHGLQVLVGVVKDEGSYFLVYGAPGFSKDNESLISRAEFLAGVRVGVPQVSDLAAEAVVLHYTDWLHPEDPARLREALSDVVGDHNVVCPVAQLAGRLAAQGARVYAYVFEHRASTLSWPLWMGVPHGYEIEFIFGIPLDPSRNYTAEEKIFAQRLMRYWANFARTGDPNEPRDPKAPQWPPYTAGAQQYVSLDLRPLEVRRGLRAQACAFWNRFLPKLLSATDTLDEAERQWKAEFHRWSSYMVHWKNQFDHYSKQDRCSDL,C=CC[N+](C)(C)c1ccc(CCC(=O)CCc2ccc([N+](C)(C)CC=C)cc2)cc1,d-lactate,215.6462,2.3337418096483433,s^(-1) +fold1_MD_idx001700,kcat,DLKcat,MEMLEEHRCFEGWQQRWRHDSSTLNCPMTFSIFLPPPRDHTPPPVLYWLSGLTANDENFTTKAGAQRVAAELGIVLVMPDTSPRGEKVANDDGYDLGQGAGFYLNATQPPWATHYRMYDYLRDELPALVQSQFNVSDRCAISGHSMGGHGALIMALKNPGKYTSVSAFAPIVNPCSVPWGIKAFSSYLGEDKNAWLEWDSCALMYASNAQDAIPTLIDQGDNDQFLADQLQPAVLAEAARQKAWPMTLRIQPGYDHSYYFIASFIEDHLRFHAQYLLK,O=C(O)Cc1cccc2ccccc12,nadh,5.9355,0.773457309321709,s^(-1) +fold1_WT_idx001711,kcat,DLKcat,MAARLLLRSLRVLSARSATLPPPSARCSHSGAEARLETPSAKKLTDIGIRRIFSSEHDIFRESVRKFFQEEVIPYHEEWEKAGEVSRELWEKAGKQGLLGINIAEKHGGIGGDLLSTAVTWEEQAYSNCTGPGFSLHSDIVMPYIANYGTKEQIEQFIPQMTAGKCIGAIAMTEPGAGSDLQGVRTNAKRSGSDWILNGSKVFITNGWLSDLVIVVAVTNREARSPAHGISLFLVENGMKGFIKGKKLHKMGMKAQDTAELFFEDVRLPASALLGEENKGFYYLMQELPQERLLIADLAISACEFMFEETRNYVRQRKAFGKTVAHIQTVQHKLAELKTNICVTRAFVDSCLQLHETKRLDSASASMAKYWASELQNTVAYQCVQLHGGWGYMWEYPIAKAYVDARVQPIYGGTNEIMKELIARQIVSDS,CCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,d-lactate,5.7533,0.75991702046173,s^(-1) +fold1_WT_idx001712,kcat,DLKcat,MAARLLLRSLRVLSARSATLPPPSARCSHSGAEARLETPSAKKLTDIGIRRIFSSEHDIFRESVRKFFQEEVIPYHEEWEKAGEVSRELWEKAGKQGLLGINIAEKHGGIGGDLLSTAVTWEEQAYSNCTGPGFSLHSDIVMPYIANYGTKEQIEQFIPQMTAGKCIGAIAMTEPGAGSDLQGVRTNAKRSGSDWILNGSKVFITNGWLSDLVIVVAVTNREARSPAHGISLFLVENGMKGFIKGKKLHKMGMKAQDTAELFFEDVRLPASALLGEENKGFYYLMQELPQERLLIADLAISACEFMFEETRNYVRQRKAFGKTVAHIQTVQHKLAELKTNICVTRAFVDSCLQLHETKRLDSASASMAKYWASELQNTVAYQCVQLHGGWGYMWEYPIAKAYVDARVQPIYGGTNEIMKELIARQIVSDS,Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C,quinate,6.7236,0.8276018685151932,s^(-1) +fold1_MD_idx001714,kcat,DLKcat,MLRSCAARLRTLGALCLPPVGRRLPGSEPRPELRSFSSEVILKDCSVPNPSWNKDLRLLFDQFMKKCEDGSWKRLPSYKRTPTEWIQDFKTHFLDPKLMKEEQMSQAQLFTRSFDDGLGFEYVMFYNDIEKRMVCLFQGGPYLEGPPGFIHGGAIATMIDATVGMCAMMAGGIVMTANLNINYKRPIPLCSVVMINSQLDKVEGRKFFVSCNVQSVDEKTLYSEATSLFIKLNPAKSLT,CCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,nad+,1.4542,0.16262414030784644,s^(-1) +fold1_WT_idx001716,kcat,DLKcat,MAAGFGRCCRVLRSISRFHWRSQHTKANRQREPGLGFSFEFTEQQKEFQATARKFAREEIIPVAAEYDKTGEYPVPLIRRAWELGLMNTHIPENCGGLGLGTFDACLISEELAYGCTGVQTAIEGNSLGQMPIIIAGNDQQKKKYLGRMTEEPLMCAYCVTEPGAGSDVAGIKTKAEKKGDEYIINGQKMWITNGGKANWYFLLARSDPDPKAPANKAFTGFIVEADTPGIQIGRKELNMGQRCSDTRGIVFEDVKVPKENVLIGDGAGFKVAMGAFDKTRPVVAAGAVGLAQRALDEATKYALERKTFGKLLVEHQAISFMLAEMAMKVELARMSYQRAAWEVDSGRRNTYYASIAKAFAGDIANQLATDAVQILGGNGFNTEYPVEKLMRDAKIYQIYEGTSQIQRLIVAREHIDKYKN,CCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,nad+,7.892,0.8971870765801536,s^(-1) +fold1_WT_idx001723,kcat,DLKcat,MTASLTTKFLNNTYENPFMNASGVHCMTTQELDELANSKAGAFITKSATTLEREGNPEPRYISVPLGSINSMGLPNEGIDYYLSYVLNRQKNYPDAPAIFFSVAGMSIDENLNLLRKIQDSEFNGITELNLSCPNVPGKPQVAYDFDLTKETLEKVFAFFKKPLGVKLPPYFDFAHFDIMAKILNEFPLAYVNSINSIGNGLFIDVEKESVVVKPKNGFGGIGGEYVKPTALANVRAFYTRLRPEIKVIGTGGIKSGKDAFEHLLCGASMLQIGTELQKEGVKIFERIEKELKDIMEAKGYTSIDQFRGKLNSI,O=C([O-])/C=C/C(=O)[O-],nad+,50.3585,1.7020727855457372,s^(-1) +fold1_MD_idx001725,kcat,DLKcat,MARSITMQQRIEFGDCDPAGIVWFPNYHRWLDAASRNYFIKCGLPPWRQTVVERGIVGTPIVSCNASFVCTASYDDVLTIETCIKEWRRASFVQRHSVSRTTPGGDVQLVMRADEIRVFAMNDGERLRAIEVPADYIELCS,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccc(O)cc1,nadph,2.5802,0.41165337089731185,s^(-1) +fold1_WT_idx001726,kcat,DLKcat,MANQRMLGFVHTAQRMPDKRPAAERRQDFAEIYARFSDERANEQANRCSQCGVPFCQVHCPVSNNIPDWLKLTSEGRLEEAYEVSQATNNFPEICGRICPQDRLCEGNCVIEQSTHGAVTIGSVEKYINDTAWDQGWVKPRTPSRELGLSVGVIGAGPAGLAAAEELRAKGYEVHVYDRYDRMGGLLVYGIPGFKLEKSVVERRVKLLADAGVIYHPNFEVGRDASLPELRRKHVAVLVATGVYKARDIKAPGSGLGNIVAALDYLTTSNKVSLGDTVEAYENGSLNAAGKHVVVLGGGDTAMDCVRTAIRQGATSVKCLYRRDRKNMPGSQREVAHAEEEGVEFIWQAAPEGFTGDTVVTGVRAVRIHLGVADATGRQTPQVIEGSEFTVQADLVIKALGFEPEDLPNAFDEPELKVTRWGTLLVDHRTKMTNMDGVFAAGDIVRGASLVVWAIRDGRDAAEGIHAYAKAKAEAPVAVAAE,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,nadph,3.0599,0.48570723361954166,s^(-1) +fold1_WT_idx001734,kcat,DLKcat,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,O=C(O)C(=O)Cc1ccccc1,"1,5-anhydro-d-fructose",34.9488,1.5434322684271844,s^(-1) +fold1_MD_idx001737,kcat,DLKcat,MNLSLSDLHRQVSRLVQQESGDCTGKLRGNVAANKETTFQGLTIASGARESEKVFAQTVLSHVANIVLTQEDTAKLLQSTVKHNLNNYELRSVGNGNSVLVSLRSDQMTLQDAKVLLEAALRQESGARGHVSSHSHSVLHAPGTPVREGLRSHLDPRTPPLPPRERPHTSGHHGAGEARATAPSTVSPYGPEARAELSSRLTTLRNTLAPATNDPRYLQACGGEKLNAFRDIQCCRQTAVRADLNANYIQVGNTRTIACQYPLQSQLESHFRMLAENRTPVLAVLASSSEIANQRFGMPDYFRQSGTYGSITVESKMTQQVGLGDGIMADMYTLTIREAGQKTISVPVVHVGNWPDQTAVSSEVTKALASLVDQTAETKRNMYESKGSSAVADDSKLRPVIHCRAGVGRTAQLIGAMCMNDSRNSQLSVEDMVSQMRVQRNGIMVQKDEQLDVLIKLAEGQGRPLLNS,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,l-homoserine,31.9924,1.5050468211300527,s^(-1) +fold1_MD_idx001738,kcat,DLKcat,MNLSLSDLHRQVSRLVQQESGDCTGKLRGNVAANKETTFQGLTIASGARESEKVFAQTVLSHVANIVLTQEDTAKLLQSTVKHNLNNYELRSVGNGNSVLVSLRSDQMTLQDAKVLLEAALRQESGARGHVSSHSHSVLHAPGTPVREGLRSHLDPRTPPLPPRERPHTSGHHGAGEARATAPSTVSPYGPEARAELSSRLTTLRNTLAPATNDPRYLQACGGEKLNRFRDIQCCRQTAVRADLNANYIQVGNTRTIACQYPLQSQLESHFRMLAENRTPVLAVLASSSEIANQRFGMPDYFRQSGTYGSITVESKMTQQVGLGDGIMADMYTLTIREAGQKTISVPVVHVGNWPDQTAVSSEVTKALASLVDQTAETKRNMYESKGSSAVADDSKLRPVIHCRAGVGRTAQLIGAMCMNDSRNSQLSVEDMVSQMAVQRNGIMVQKDEQLDVLIKLAEGQGRPLLNS,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,nadph,42.8575,1.6320268338110087,s^(-1) +fold1_MD_idx001743,kcat,DLKcat,MNLSLSDLHRQVSRLVQQESGDCTGKLRGNVAANKETTFQGLTIASGARESEKVFAQTVLSHVANIVLTQEDTAKLLQSTVKHNLNNYELRSVGNGNSVLVSLRSDQMTLQDAKVLLEAALRQESGARGHVSSHSHSVLHAPGTPVREGLRSHLDPRTPPLPPRERPHTSGHHGAGEARATAPSTVSPYGPEARAELSSRLTTLRNTLAPATNDPRYLQACGGEKLNRFRDIQCCRQTAVRADLNANYIQVGNTRTIACQYPLQSQLESHFRMLAENRTPVLAVLASSSEIANQRFGMPDYFRQSGTYGSITVESKMTQQVGLGDGIMADMYTLTIREAGQKTISVPVVHVGNWPDQTAVSSEVTKALASLVDQTAETKRNMYESKGSSAVADDSKLRPVIHCRAGVGRTAQLIGAMCMNDSRNSQLSVEDMVSQMRVQRNGIMVEKDEQLDVLIKLAEGQGRPLLNS,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,nad+,39.2321,1.5936415554913124,s^(-1) +fold1_MD_idx001760,kcat,DLKcat,MQTRRVVLKSAAAAGTLLGGLAGCASVAGSIGTGDRINTVRGPITISEAGFTLTHEHICGSSAGFLRAWPEFFGSRKALAEKAVRGLRRARAAGVRTIVDVSTFDIGRDVSLLAEVSRAADVHIVAATGLWFDPPLSMRLRSVEELTQFFLREIQYGIEDTGIRAGIIKVATTGKATPFQELVLKAAARASLATGVPVTTHTAASQRDGEQQAAIFESEGLSPSRVCIGHSDDTDDLSYLTALAARGYLIGLDNIPHSAIGLEDNASASALLGIRSWQTRALLIKALIDQGYMKQILVSNDWLFGFSSYVTNIMDVMDRVNPDGMAFIPLRVIPFLREKGVPQETLAGITVTNPARFLSPTLRAS,CCOP(=O)(OCC)Oc1ccc([N+](=O)[O-])cc1,5alpha-androstane-3alpha-ol-17-one,627.9127,2.797899267075138,s^(-1) +fold1_MD_idx001767,kcat,DLKcat,MLPSTVQTLTLLLTSGGVLLSLYVSASLSYLLYSDVLLKFSSTKTTAPTMSLECTNASNAQTVNHSATKEMTFPPPEPEWTYPRLSCQGSTFQKALLISPHRFGEIKGNSAPLIIREPFVACGPKECRHFALTHYAAQPGGYYNGTRKERNKLRHLVSVKLGKIPTVENSIFHMAAWSGSACHDGREWTYIGVDGPDNDALVKIKYGEAYTDTYHSYAHNILRTQESACNCIGGDCYLMITDGSASGISKCRFLKIREGRIIKEILPTGRVEHTEECTCGFASNKTIECACRDNSYTAKRPFVKLNVETDTAEIRLMCTKTYLDTPRPDDGSIAGPCESNGDKWLGGIKGGFVHQRMASKIGRWYSRTMSKTNRMGMELYVKYDGDPWTDSDALTLSGVMVSIEEPGWYSFGFEIKDKKCDVPCIGIEMVHDGGKDTWHSAATAIYCLMGSGQLLWDTVTGVDMAL,CC(O)=N[C@@H]1[C@@H](O)C[C@](Oc2ccc3c(C)cc(=O)oc3c2)(C(=O)O)O[C@H]1C(O)[C@H](O)CO,"5alpha-pregnan-3alpha,20alpha-diol",0.0513,-1.2898826348881838,s^(-1) +fold1_WT_idx001774,kcat,DLKcat,MTPKIAIIGEGVIGCSTALQVAQAVPDARVTVLSDRPFEQTCSFGPAGLFRIDDIANREFGKSTFDWFAHLHRTEKGDKTGVKLLSGHIQSDSKERLEQQQKAYGDIVYNFRFLEKREILDLFPNPSEHCIHYTAFASEGNKYVPYLKFQCQARGVEFLHRKVRDLEELANEGYDVIVNCAGLSGGTLAGDDDSVYPIRGVVLDVEAHWHKHFNYKDFITFTIPKENSVVIGSVKQENRWDLEITDVDRKDILERYVALHPAMREPKILGEWSGLRPARKTIRIEKVEKKSEKSGKKYTVVHHYGHGGNGFTLGWGTAVEATKLVKSALNSSKL,N[C@H](CCC(=O)O)C(=O)O,20alpha-hydroxy-5beta-pregnan-3-one,81.659,1.91200405722865,s^(-1) +fold1_MD_idx001776,kcat,DLKcat,MALLAAATLNPTTHLSLRSRAGRNSENLWLRSAASSQKSKGRFCNLTIRAGTPSKPAEPIGPVFTKLKPWQIPKRDWFDKDFLFGASTSAYQIEGAWNEDGKGPSTWDHFCHTYPERISDRTNGDVAANSYHLYEEDVKALKDMGMKVYRFSIAWSRILPDGTGKVNQAGIDYYNKLINSLIDNDIVPYVTIWHWDTPQALEDKYGGFLNRKIVDDYKQFAEVCFKNFGDRVKNWFTFNEPHTYCCFSYGEGIHAPGRCSPGMDCAVPKGDSLREPYTAGHHILLAHAEAVELFKACYNKHGDSKIGMAFDVMGYEPFQDSFLDDQARERSIDYNLGWFLEPVVRGDYPFSMRSLIGDRLPKFTKEEQEKLASSCDIMGLNYYTSRFSKHIDISSDFTPKLNTDDAYASSETKGSDGNDIGPITGTYWIYMYPKGLTDLLLIMKEKYGNPPIFITENGIADVDFDPTMTDPLDDWKRLDYLQRHISAVKDAIDQGADVRGHFTWGLIDNFEWSLGYSSRFGLVYIDKKDGNKRKLKKSAKWFAKFNSVPKRLLKTTNNNATVTVTSVSV,COc1ccc2c(c1)O[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N2O,nadp+,22.647,1.3550106800911463,s^(-1) +fold1_WT_idx001790,kcat,DLKcat,MNVFFMFSLLFLAALGSCADDRNPLAECFQENDYEEFLEIARNGLKATSNPKHVVIVGAGMAGLSAAYVLAGAGHQVTVLEASERPGGRVRTYRNEEAGWYANLGPMRLPEKHRIVREYIRKFDLRLNEFSQENDNAWYFIKNIRKKVGEVKKDPGLLKYPVKPSEAGKSAGQLYEESLGKVVEELKRTNCSYILNKYDTYSTKEYLIKEGDLSPGAVDMIGDLLNEDSGYYVSFIESLKHDDIFAYEKRFDEIVDGMDKLPTAMYRDIQDKVHFNAQVIKIQQNDQKVTVVYETLSKETPSVTADYVIVCTTSRAVRLIKFNPPLLPKKAHALRSVHYRSGTKIFLTCTTKFWEDDGIHGGKSTTDLPSRFIYYPNHNFTNGVGVIIAYGIGDDANFFQALDFKDCADIVFNDLSLIHQLPKKDIQSFCYPSVIQKWSLDKYAMGGITTFTPYQFQHFSDPLTASQGRIYFAGEYTAQAHGWIDSTIKSGLRAARDVNLASENPSGIHLSNDNEL,N=C(N)NCCC[C@H](N)C(=O)O,nadp+,1.4882,0.17266130020153478,s^(-1) +fold1_WT_idx001791,kcat,DLKcat,MNVFFMFSLLFLAALGSCADDRNPLAECFQENDYEEFLEIARNGLKATSNPKHVVIVGAGMAGLSAAYVLAGAGHQVTVLEASERPGGRVRTYRNEEAGWYANLGPMRLPEKHRIVREYIRKFDLRLNEFSQENDNAWYFIKNIRKKVGEVKKDPGLLKYPVKPSEAGKSAGQLYEESLGKVVEELKRTNCSYILNKYDTYSTKEYLIKEGDLSPGAVDMIGDLLNEDSGYYVSFIESLKHDDIFAYEKRFDEIVDGMDKLPTAMYRDIQDKVHFNAQVIKIQQNDQKVTVVYETLSKETPSVTADYVIVCTTSRAVRLIKFNPPLLPKKAHALRSVHYRSGTKIFLTCTTKFWEDDGIHGGKSTTDLPSRFIYYPNHNFTNGVGVIIAYGIGDDANFFQALDFKDCADIVFNDLSLIHQLPKKDIQSFCYPSVIQKWSLDKYAMGGITTFTPYQFQHFSDPLTASQGRIYFAGEYTAQAHGWIDSTIKSGLRAARDVNLASENPSGIHLSNDNEL,CCCC[C@H](N)C(=O)O,nadp+,1.3067,0.11617589110034905,s^(-1) +fold1_MD_idx001793,kcat,DLKcat,MAFPAGFGWAAATAAYQVEGGWDADGKGPCVWDTFTHQGGERVFKNQTGDVACGSYTLWEEDLKCIKQLGLTHYRFSLSWSRLLPDGTTGFINQKGIDYYNKIIDDLLKNGVTPIVTLYHFDLPQTLEDQGGWLSEAIIESFDKYAQFCFSTFGDRVKQWITINEANYLSVMSYDLGMFPPGIPHFGTGGYQAAHNLIKAHARSWHSYDSLFRKKQKGMVSLSLFAVWLEPADPNSVSDQEAAKRAITFHLDLFAKPIFIDGDYPEVVKSQIASMSQKQGYPSSRLPEFTEEEKKMIKGTADFFAVQYYTTRLIKYQENKKGELGILQDAEIEFFPDPSWKNVDWIYVVPWGVCKLLKYIKDTYNNPVIYITENGFPQSDPAPLDDTQRWEYFRQTFQELFKAIQLDKVNLQVYCAWSLLDNFEWNQGYSSRFGLFHVDFEDPARPRVPYTSAKEYAKIIRNNGLEAHL,O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,nadh,1.2105,0.08296479377775164,s^(-1) +fold1_MD_idx001796,kcat,DLKcat,MAFPAGFGWAAATAAYQVEGGWDADGKGPCVWDTFTHQGGERVFKNQTGDVACGSYTLWEEDLKCIKQLGLTHYRFSLSWSRLLPDGTTGFINQKGIDYYNKIIDDLLKNGVTPIVTLYHFDLPQTLEDQGGWLSEAIIESFDKYAQFCFSTFGDRVKQWITINEANYLSVMSYDLGMFPPGIPHFGTGGYQAAHNLIKAHARSWHSYDSLFRKKQKGMVSLSLFAVWLEPADPNSVSDQEAAKRAITFHLDLFAKPIFIDGDYPEVVKSQIASMSQKQGYPSSRLPEFTEEEKKMIKGTADFFAVQYYTTRLIKYQENKKGELGILQDAEIEFFPDPSWKNVDWIYVVPWGVCKLLKYIKDTYNNPVIYITENGFPQSDPAPLDDTQRWEYFRQTFQELFKAIQLDKVNLQVYCAWSLLDNFEWNQGYSSRFGLFHVDFEDPARPRVPYTSAKEYAKIIRNNGLEAHL,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,oxaloacetate,0.5187,-0.28508375200641495,s^(-1) +fold1_WT_idx001799,kcat,DLKcat,MNDFLLLLLVLFLGVPRSENHVINLEECFQEPEYENWLATASHGLTKTLNPKKIVIVGAGISGLTAAKLFREAGHEVVILEASDRVGGRIKTHREDGWYVDVGPMRVPQTHRIVREYIKKFNISLNPFRQTDENAWYLIKHVRQKMSANNPENFGYQLNPNERGKSASQLFDETLDKVTDDCTLQKEKYDSFSTKEYLIKEGKLSTGAVEMIGDFLNEEAGFHNSFLISVMDHFLFLNNSFDEITGGFDQLPERFFKDMDSIVHLNSTVEKIVHINNKVTVFYEGLSTNMRLVADYVLITATARATRLIKFVPPLSIPKTRALRSLIYASATKIILVCTDKFWEKDGIHGGRSITDLPSRVIYYPNHDFTNGIGVLLASYTWYSDSEFYTTLSDEKCVDVVMDDLVEIHNVSKDYLKSVCGKHVVQKWALDQYSMGAFSTYTPYQITHYSQMLAQNEGRIYFAGEYTAHPHGWIETSMKSAIREAINIHNA,NCC[C@H](N)C(=O)O,nad+,5.1611,0.7127422739173553,s^(-1) +fold1_MD_idx001810,kcat,DLKcat,MTKEVCSNIGLWLLLTLLIGNYVVNLEASHHVYKRLTQSTNTKSPSVNQPYRTGFHFQPPKNWMNDPNGPMIYKGIYHLFYQWNPKGAVWGNIVWAHSTSTDLINWDPHPPAIFPSAPFDINGCWSGSATILPNGKPVILYTGIDPKNQQVQNIAEPKNLSDPYLREWKKSPLNPLMAPDAVNGINASSFRDPTTAWLGQDKKWRVIIGSKIHRRGLAITYTSKDFLKWEKSPEPLHYNDGSGMWECPDFFPVTRFGSNGVETSSFGEPNEILKHVLKISLDDTKHDYYTIGTYDRVKDKFVPDNGFKMDGTAPRYDYGKYYASKTFFDSAKNRRILWGWTNESSSVEDDVEKGWSGIQTIPRKIWLDRSGKQLIQWPVREVERLRTKQVKNLRNKVLKSGSRLEVYGVTAAQADVEVLFKVRDLEKADVIEPSWTDPQLICSKMNVSVKSGLGPFGLMVLASKNLEEYTSVYFRIFKARQNSNKYVVLMCSDQSRSSLKEDNDKTTYGAFVDINPHQPLSLRALIDHSVVESFGGKGRACITSRVYPKLAIGKSSHLFAFNYGYQSVDVLNLNAWSMNSAQIS,OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,nad+,7.9111,0.8982368742329432,s^(-1) +fold1_WT_idx001811,kcat,DLKcat,DDRRSPLEECFQQNDYEEFLEIAKNGLKKTXNPKHVXV,N[C@@H](Cc1ccccc1)C(=O)O,nad+,24.937,1.3968442052847425,s^(-1) +fold1_WT_idx001816,kcat,DLKcat,DDRRSPLEECFQQNDYEEFLEIARNSQLYQESLREDSSYHLSFIESLKSDALFSYEKKFWEADGIHGGKVINDLSLIHDLPKREIQALCYPSIKK,CSCC[C@H](N)C(=O)O,nadh,70.8729,1.8504802037256733,s^(-1) +fold1_WT_idx001821,kcat,DLKcat,MNVFSIFSLVFLAAFGSCADDRRSALEECFREADYEEFLEIARNGLKKTSNPKHVVVVGAGMAGLSAAYVLAGAGHRVTLLEASDRVGGRVNTYRDEKEGWYVNMGPMRLPERHRIVRTYIAKFGLKLNEFFQENENAWYFIRNIRKRVWEVKKDPGVFKYPVKPSEEGKSASQLYRESLKKVIEELKRTNCSYILDKYDTYSTKEYLIKEGNLSRGAVDMIGDLLNEDSSYYLSFIESLKNDDLFSYEKRFDEISDGFDQLPKSMHQAIAEMVHLNAQVIKIQRDAEKVRVAYQTPAKTLSYVTADYVIVCATSRAVRRISFEPPLPPKKAHALRSIHYKSATKIFLTCTRKFWEADGIHGGKSTTDLPSRFIYYPNHNFTSGVGVIVAYVLADDSDFFQALDIKTSADIVINDLSLIHQLPKNEIQALCYPSLIKKWSLDKYTMGALTSFTPYQFQDYIETVAAPVGRIYFAGEYTATVHGWLDSTIKSGLTAARNVNRASQKPSRIHLINDNQL,CC(C)C[C@H](N)C(=O)O,oxaloacetate,195.8505,2.2919246846250836,s^(-1) +fold1_WT_idx001822,kcat,DLKcat,MNVFSIFSLVFLAAFGSCADDRRSALEECFREADYEEFLEIARNGLKKTSNPKHVVVVGAGMAGLSAAYVLAGAGHRVTLLEASDRVGGRVNTYRDEKEGWYVNMGPMRLPERHRIVRTYIAKFGLKLNEFFQENENAWYFIRNIRKRVWEVKKDPGVFKYPVKPSEEGKSASQLYRESLKKVIEELKRTNCSYILDKYDTYSTKEYLIKEGNLSRGAVDMIGDLLNEDSSYYLSFIESLKNDDLFSYEKRFDEISDGFDQLPKSMHQAIAEMVHLNAQVIKIQRDAEKVRVAYQTPAKTLSYVTADYVIVCATSRAVRRISFEPPLPPKKAHALRSIHYKSATKIFLTCTRKFWEADGIHGGKSTTDLPSRFIYYPNHNFTSGVGVIVAYVLADDSDFFQALDIKTSADIVINDLSLIHQLPKNEIQALCYPSLIKKWSLDKYTMGALTSFTPYQFQDYIETVAAPVGRIYFAGEYTATVHGWLDSTIKSGLTAARNVNRASQKPSRIHLINDNQL,CC[C@H](C)[C@H](N)C(=O)O,oxaloacetate,101.9123,2.0082266030423126,s^(-1) +fold1_WT_idx001827,kcat,DLKcat,MNVFSIFSLVFLAAFGSCADDRRSALEECFREADYEEFLEIARNGLKKTSNPKHVVVVGAGMAGLSAAYVLAGAGHRVTLLEASDRVGGRVNTYRDEKEGWYVNMGPMRLPERHRIVRTYIAKFGLKLNEFFQENENAWYFIRNIRKRVWEVKKDPGVFKYPVKPSEEGKSASQLYRESLKKVIEELKRTNCSYILDKYDTYSTKEYLIKEGNLSRGAVDMIGDLLNEDSSYYLSFIESLKNDDLFSYEKRFDEISDGFDQLPKSMHQAIAEMVHLNAQVIKIQRDAEKVRVAYQTPAKTLSYVTADYVIVCATSRAVRRISFEPPLPPKKAHALRSIHYKSATKIFLTCTRKFWEADGIHGGKSTTDLPSRFIYYPNHNFTSGVGVIVAYVLADDSDFFQALDIKTSADIVINDLSLIHQLPKNEIQALCYPSLIKKWSLDKYTMGALTSFTPYQFQDYIETVAAPVGRIYFAGEYTATVHGWLDSTIKSGLTAARNVNRASQKPSRIHLINDNQL,N[C@@H](CC(=O)O)C(=O)O,deamino-nadh,158.1968,2.1991976943550977,s^(-1) +fold1_WT_idx001828,kcat,DLKcat,KFALFSVLTLLSFHAVFSFTPLHTQHPLDPITKEEFLAVQTIVQNKYPISNNKLAFHYIGVDDPEKDLVLKYETSPTLISIPRKIFVVAIINSQTHEILIDLTIKSIVSDNIHNGYGFPVLSAAEQFLAIDLPLKYPPFIASVNKRGLNISEIVCSSFTMGWFGEEKNSRTVRVDCFMKESTVNIYVRPITGITIVADLDLMKIVEYHDRDTEAVPTAENTEYQVSKQSPPFGPKQHSLTSHQPQGPGFQINGTSVSWANWKFHIGFDVRAGIVISLASIYDLEKHKSRRVLYKGYISELFVPYQDPTEEFYFKTFFDSGEFGFGLSTVSLIPNRDCPPHAQFIDTYIHSADGTPIFLENAICVFEQYGNIMWRHTETGIPNESIEESRTEVDLAIRTVVTVGNYDNVLDWEFKTSGWMKPSIALSGILEIKGTNIKHKDEIKEEIHGKLVSANSIGIYHDHFYIYYLDFDIDGTQNSFEKTSLKTVRIVDGGSKRKSYWTTETQTAKTESDAKITIGLAPAELVVVNPNIKTAVGNEVGYRLIPAIPAHPLLTEDDYPQIRGAFTNYNVWVTPYNRTEKWAGGLYVDHSRGDDTLAVWTKKNREIVNKDIVMWHVVGIHHVPAQEDFPIMPLLSTSFELRPTNFFERNPVLKTLPPRDFTWPGCSN,NCCc1ccc(O)cc1,nadh,12.128,1.0837891882879784,s^(-1) +fold1_MD_idx001839,kcat,DLKcat,MKIGIIGAMEEEVTLLRDKIENRQTISLGGCEIYTGQLNGTEVALLKSGIGKVAAALGATLLLEHCKPDVIINTGSAGGLAPTLKVGDIVVSDEARYHDADVTAFGYEYGQLPGCPAGFKADDKLIAAAEACIAELNLNAVRGLIVSGDAFINGSVGLAKIRHNFPQAIAVEMEATAIAHVCHNFNVPFVVVRAIADVADQQSHLSFDEFLAVAAKQSSLMVESLVQKLAHG,CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,oxaloacetate,2.8316,0.45203190365681245,s^(-1) +fold1_WT_idx001841,kcat,DLKcat,MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL,N=C(O)CC[C@@H](N)C(=O)O,d-glucose,11.2208,1.0500238215547073,s^(-1) +fold1_WT_idx001842,kcat,DLKcat,MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL,CSCC[C@@H](N)C(=O)O,scyllo-inositol,18.6918,1.2716511254786897,s^(-1) +fold1_WT_idx001843,kcat,DLKcat,MRVCIIGAGVIGHSTAQSIYQHFHDRIAPLTIEVYADVFTPLTTSDGAAGLWQPYLYDKGNVQETKWNKETFQYLLSCLSSPDSVRMGIFLQSGYNLCTEPLPDPSFKDTVLGFRKLTQRELDMFPGYSFGWFNTALMVEGKTYLPWLMDWLRQRKVKFYQRKIGSFKELADIGADVIINCSGVRSGDLQPDPELQPGRGQIIKVDAPWLKHWILTHDSSSGVYNSPYIIPGSRLVTVGGVFQIGNWNLQNSSVDHKGIWEAACKLDPSLQHARIVEDWTGLRPARSKVRLERETIRSGPTSFEVIHNYGHGGFGLTIHRGCAEEAARLFGQILEQKGLLAHSKSRL,C[C@@H](N)C(=O)O,scyllo-inositol,174.8974,2.24278335336635,s^(-1) +fold1_WT_idx001850,kcat,DLKcat,MRVVVIGAGVIGLSTALCIHERYHSVLQPLDIKVYADRFTPLTTTDVAAGLWQPYLSDPNNPQEADWSQQTFDYLLSHVHSPNAENLGLFLISGYNLFHEAIPDPSWKDTVLGFRKLTPRELDMFPDYGYGWFHTSLILEGKNYLQWLTERLTERGVKFFQRKVESFEEVAREGADVIVNCTGVWAGALQRDPLLQPGRGQIMKVDAPWMKHFILTHDPERGIYNSPYIIPGTQTVTLGGIFQLGNWSELNNIQDHNTIWEGCCRLEPTLKNARIIGERTGFRPVRPQIRLEREQLRTGPSNTEVIHNYGHGGYGLTIHWGCALEAAKLFGRILEEKKLSRMPPSHL,N[C@H](Cc1ccccc1)C(=O)O,l-arabinose,11.5948,1.0642632618445973,s^(-1) +fold1_MD_idx001852,kcat,DLKcat,MKIGIIGAMEEEVTLLRDKIENRQTISLGGCEIYTGQLNGTEVALLKSGIGKVAAALGATLLLEHCKPDVIINTGSAGGLAPTLKVGDIVVSDEARYHDADVTAFGYEYGQLPGCPAGFKADDKLIAAAEACIAELNLNAVRGLIVSGDAFINGSVGLAKIRHNFPQAIAVEMEATAIAHVCHNFNVPFVVVRAISDVADQQSHLSADEFLAVAAKQSSLMVESLVQKLAHG,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O,l-arabinose,2.4409,0.3875499873902334,s^(-1) +fold1_WT_idx001854,kcat,DLKcat,MRVVVIGAGVIGLSTALCIHERYHSVLQPLDIKVYADRFTPLTTTDVAAGLWQPYLSDPNNPQEADWSQQTFDYLLSHVHSPNAENLGLFLISGYNLFHEAIPDPSWKDTVLGFRKLTPRELDMFPDYGYGWFHTSLILEGKNYLQWLTERLTERGVKFFQRKVESFEEVAREGADVIVNCTGVWAGALQRDPLLQPGRGQIMKVDAPWMKHFILTHDPERGIYNSPYIIPGTQTVTLGGIFQLGNWSELNNIQDHNTIWEGCCRLEPTLKNARIIGERTGFRPVRPQIRLEREQLRTGPSNTEVIHNYGHGGYGLTIHWGCALEAAKLFGRILEEKKLSRMPPSHL,N[C@H](Cc1cnc[nH]1)C(=O)O,l-arabinose,2.6925,0.4301557119700192,s^(-1) +fold1_WT_idx001860,kcat,DLKcat,MTALSPIPVFDAADTAALLAYPALLATLGQAVADYAAGEIVSPERLVVPLQAGGVMLSMPSSARDLATHKLVNVCPGNGARGLPTILGQVTAYDASTGEMRFALDGPTVTGRRTAAVTALGIQALHGAAPRDILLIGTGKQAANHAEALAAIFPEARLHVRGTSADSAAAFCAAHRAQAPRLVPLDGDAIPDAIDVVVTLTTSRTPVYREAAREGRLVVGVGAFTADAAEIDANTVRASRLVVDDPAGARHEAGDLIVAQVDWQHVASLADVLGGTFDRSGPLLFKSVGCAAWDLAACRTARDALAARRAG,O=C([O-])C1=NCCC1,d-talose,465.198,2.6676378389222086,s^(-1) +fold1_WT_idx001869,kcat,DLKcat,MIRMTLDEVRELAVRILRRHAFSEAHVQAVADTLVAGERDECASHGIWRLLGCIATLKAGKVSADAEPELHDIAPGLLRVDAHGGFSQCAFRLGLPHLLEKARSQGIAAMAVNRCVHFSALWVEVEALTEAGLVALATTPSHAWVAPAGGRKPIFGTNPIAFGWPRPDGPPFVFDFATSAVARGEIQLHERAGKPIPLGWGVDEQGEPTTDASAALRGAMLTFGGHKGSALAAMVELLAGPLIGDLTSAESLAYDEGSRSSPYGGELLIAIDPRRMLGASAEEHLARAETLFEGIVEQGARLPSQRRFEARERSARDGVTIPEALHRELLALLE,O=C([O-])C1=NCCC1,l-malate,62.9154,1.7987569620814632,s^(-1) +fold1_WT_idx001873,kcat,DLKcat,MERSSNEVSNPVAGNFVFPSNATFGMGDRVRKKSGAAWQGQIVGWYCTNLTPEGYAVESEAHPGSVQIYPVAALERIN,N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2,l-malate,3.078,0.4882686154954599,s^(-1) +fold1_WT_idx001875,kcat,DLKcat,MMEQVCDVFDIYAICACCKVESKNEGKKNEVFNNYTFRGLGNKGVLPWKCNSLDMKYFRAVTTYVNESKYEKLKYKRCKYLNKETVDNVNDMPNSKKLQNVVVMGRTNWESIPKKFKPLSNRINVILSRTLKKEDFDEDVYIINKVEDLIVLLGKLNYYKCFIIGGSVVYQEFLEKKLIKKIYFTRINSTYECDVFFPEINENEYQIISVSDVYTSNNTTLDFIIYKKTNNKMLNEQNCIKGEEKNNDMPLKNDDKDTCHMKKLTEFYKNVDKYKINYENDDDDEEEDDFVYFNFNKEKEEKNKNSIHPNDFQIYNSLKYKYHPEYQYLNIIYDIMMNGNKQSDRTGVGVLSKFGYIMKFDLSQYFPLLTTKKLFLRGIIEELLWFIRGETNGNTLLNKNVRIWEANGTREFLDNRKLFHREVNDLGPIYGFQWRHFGAEYTNMYDNYENKGVDQLKNIINLIKNDPTSRRILLCAWNVKDLDQMALPPCHILCQFYVFDGKLSCIMYQRSCDLGLGVPFNIASYSIFTHMIAQVCNLQPAQFIHVLGNAHVYNNHIDSLKIQLNRIPYPFPTLKLNPDIKNIEDFTISDFTIQNYVHHEKISMDMAA,N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2,fumarate,15.9296,1.2022048705924804,s^(-1) +fold1_WT_idx001879,kcat,DLKcat,MDWQKSLTLIVALTLSRGIGLKNDLPWKLKSDMMFFSRVTSGLLVTRSTGQMNVVLMGRKTWESLPAHSRPLKNRINVVISRQEVLDLGGGAYHARSLDDALALLSQIYDSTSKIQLNRVFVIGGGELYKAAMEHSRLNRIIATVIHNEVDCDVFFPIDFRSSQSCLPWRKQDHSVLEAWVGSKVPQGKINENGFIYEFEMWIRDI,CN(Cc1cnc2nc(=N)[nH]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,fumarate,19.8055,1.2967858108655292,s^(-1) +fold1_WT_idx001882,kcat,DLKcat,MTAFLWAQDRDGLIGKDGHLPWHLPDDLHYFRAQTVGKIMVVGRRTYESFPKRPLPERTNVVLTHQEDYQAQGAVVVHDVAAVFAYAKQHPDQELVIAGGAQIFTAFKDDVDTLLVTRLAGSFEGDTKMIPLNWDDFTKVSSRTVEDTNPALTHTYEVWQKKA,N=c1nc(O)c2nc(CNc3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,fumarate,0.0029,-2.537602002101044,s^(-1) +fold1_MD_idx001884,kcat,DLKcat,MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGDCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGSMLKDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP,O=C([O-])C1=C(C[n+]2ccccc2)CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12,mg2+,0.3041,-0.5169835798558678,s^(-1) +fold1_MD_idx001890,kcat,DLKcat,MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGNCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGCMLKDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12,nad+,3.4188,0.5338736952871017,s^(-1) +fold1_MD_idx001891,kcat,DLKcat,MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGDCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGCMLRDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12,nad+,58.4418,1.7667235836830106,s^(-1) +fold1_MD_idx001899,kcat,DLKcat,MKKNTLLKVGLCVGLLGTIQFVSTISSVQASQKVEKTVIKNETGTISISQLNKNVWVHTELGSFNGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFQKRVTDVIITHAHAERIGGIKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQTVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYNILVGGCLVKSTSAKDLGNVADAYVNEWSTSIENVLKRYRNINAVVPGHGEVGDKGLLLHTLDLLK,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12,nad+,14.7875,1.1698947576359868,s^(-1) +fold1_MD_idx001905,kcat,DLKcat,MKKNTLLKVGLCVGLLGTIQFVSTISSVQASQKVEKTVIKNETGTISISQLNKNVWVHTELGSFNGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFQKRVTDVIITSAHADRIGGIKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQTVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYNILVGGCLVKSTSAKDLGNVADAYVNEWSTSIENVLKRYRNINAVVPGHGEVGDKGLLLHTLDLLK,[Zn+2],l-malate,19.4224,1.2883028940763985,s^(-1) +fold1_WT_idx001916,kcat,DLKcat,MKIISAEQVHQNLNFEELIPLLKQSFSRPFSMPQRQVYSLAPEQSENHDAFALLPSWNEEVIGNKAFTYFPDNAKKHDLPGLFSKIMLFKRQTGEPLALVDGTSVTYWRTAAISALASQLLSRKNSQHLMLFGTGNLASYLVKAHLTVRDIKQVTLWGRNAKKVSKLIADFSILYPAVTFKTSVDVNAEVASADIICCATGAKTPLFDGNSVSAGCHIDCLGNHMTDARECDTTTILRARVFVDSLTNTLNEAGELLIPMAEDAFNKDEIVGELADMCKTPSMLRQSSDEITLFKSVGTAISDLVAAHSVVEKLAD,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,"erythro-2,3-butanediol",0.255,-0.5934598195660449,s^(-1) +fold1_WT_idx001918,kcat,DLKcat,MKIISAEQVHQNLNFEELIPLLKQSFSRPFSMPQRQVYSLAPEQSENHDAFALLPSWNEEVIGNKAFTYFPDNAKKHDLPGLFSKIMLFKRQTGEPLALVDGTSVTYWRTAAISALASQLLSRKNSQHLMLFGTGNLASYLVKAHLTVRDIKQVTLWGRNAKKVSKLIADFSILYPAVTFKTSVDVNAEVASADIICCATGAKTPLFDGNSVSAGCHIDCLGNHMTDARECDTTTILRARVFVDSLTNTLNEAGELLIPMAEDAFNKDEIVGELADMCKTPSMLRQSSDEITLFKSVGTAISDLVAAHSVVEKLAD,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,nadp+,0.2195,-0.6585654754218598,s^(-1) +fold1_WT_idx001920,kcat,DLKcat,MPSAQIIDGKAIAAAIRSELKDKVAALRELYGGRVPGLASIIVGQRMDSKKYVQLKHKAAAEVGMASFNVELPEDISQEVLEVNVEKLNNDPNCHGIIVQLPLPKHLNENRAIEKIHPHKDADALLPVNVGLLHYKGREPPFTPCTAKGVIVLLKRCGIEMAGKRAVVLGRSNIVGAPVAALLMKENATVTIVHSGTSTEDMIDYLRTADIVIAAMGQPGYVKGEWIKEGAAVVDVGTTPVPDPSRKDGYRLVGDVCFEEAAARAAWISPVPGGVGPMTIAMLLENTLEAFKAALGVS,N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21,nadp+,7.4436,0.8717830272125913,s^(-1) +fold1_MD_idx001922,kcat,DLKcat,MSSKPKPIEIIGAPFSKGQPRGGVEKGPAALRKAGLVEKLKETEYNVRDHGDLAFVDVPNDSPFQIVKNPRSVGKANEQLAAVVAETQKNGTISVVLGGDESMAIGSISGHARVHPDLCVIWVDAHTDINTPLTTSSGNLHGQPVAFLLKELKGKFPDVPGFSWVTPCISAKDIVYIGLRDVDPGEHYIIKTLGIKYFSMTEVDKLGIGKVMEETFSYLLGRKKRPIHLSFDVDGLDPVFTPATGTPVVGGLSYREGLYITEEIYKTGLLSGLDIMEVNPTLGKTPEEVTRTVNTAVALTLSCFGTKREGNHKPETDYLKPPK,N=C(N)NCCC[C@H](N)C(=O)O,nadp+,0.4108,-0.3863695650747594,s^(-1) +fold1_MD_idx001926,kcat,DLKcat,MSSKPKPIEIIGAPFSKGQPRGGVEKGPAALRKAGLVEKLKETEYNVRDHGDLAFVDVPNDSPFQIVKNPRSVGKANEQLAAVVAETQKNGTISVVLGGDHSMAIGSISGHARVHPDLCVIWVDAHTDINTPLTTSSGNLAGQPVAFLLKELKGKFPDVPGFSWVTPCISAKDIVYIGLRDVDPGEHYIIKTLGIKYFSMTEVDKLGIGKVMEETFSYLLGRKKRPIHLSFDVDGLDPVFTPATGTPVVGGLSYREGLYITEEIYKTGLLSGLDIMEVNPTLGKTPEEVTRTVNTAVALTLSCFGTKREGNHKPETDYLKPPK,[Mn+2],nadp+,6.2419,0.7953168066561203,s^(-1) +fold1_WT_idx001930,kcat,DLKcat,MAAVTLHLRAETKPLEARAALTPTTVKKLIAKGFKIYVEDSPQSTFNINEYRQAGAIIVPAGSWKTAPRDRIIIGLKEMPETDTFPLVHEHIQFAHCYKDQAGWQNVLMRFIKGHGTLYDLEFLENDQGRRVAAFGFYAGFAGAALGVRDWAFKQTHSDDEDLPAVSPYPNEKALVKDVTKDYKEALATGARKPTVLIIGALGRCGSGAIDLLHKVGIPDANILKWDIKETSRGGPFDEIPQADIFINCIYLSKPIAPFTNMEKLNNPNRRLRTVVDVSADTTNPHNPIPIYTVATVFNKPTVLVPTTAGPKLSVISIDHLPSLLPREASEFFSHDLLPSLELLPQRKTAPVWVRAKKLFDRHCARVKRSSRL,O=C(O)CCCC(=O)O,nadp+,0.1641,-0.7848914189469068,s^(-1) +fold1_MD_idx001936,kcat,DLKcat,MSTEKTKLGVHSEAGKLRKVMVCSPGLAHQRLTPSNCDELLFDDVIWVNQAKRDHFDFVTKMRERGIDVLEMHNLLTETIQNPEALKWILDRKITADSVGLGLTSELRSWLESLEPRKLAEYLIGGVAADDLPASEGANILKMYREYLGHSSFLLPPLPNTQFTRDTTCWIYGGVTLNPMYWPARRQETLLTTAIYKFHPEFANAEFEIWYGDPDKDHGSSTLEGGDVMPIGNGVVLIGMGELSSRQAIGQVAQSLFAKGAAERVIVAGLPKSRAAMHLDTVFSFCDRDLVTVFPEVVKEIVPFSLRPDPSSPYGMNIRREEKTFLEVVAESLGLKKLRVVETGGNSFAAEREQWDDGNNVVCLEPGVVVGYDRNTYTNTLLRKAGVEVITISASELGRGRGGGHCMTCPIVRDPIDY,N=C(N)NCCC[C@H](N)C(=O)O,nadp+,0.0793,-1.1007268126823961,s^(-1) +fold1_WT_idx001951,kcat,DLKcat,MSKLISDAIAAEDASKWNTSYELYPPRSEKAEEDMMKVLVPNFMHQSPVFLDLTWGAGGRTSGTTMRLCKDLQHAHPDTPINMHITCTNTPKGLIKETLEFAKTHGIRNILALRGDPPSGEEFQVDPDGFACARDLVRYIRDTYGDYFCVSVAGYPEGHPSRIAENGTISHEDHQKELEYLKEKVDAGASFIITQLFYDASLYVKFVKRCREVGITVPILAGLLPITTYAGFVRMVSLCKTSVPSDVKKRVEELKENPDGLKEYGVEQCVQMIECIRASGLDYHHLHFYTLNNSAQIFKILKRLNALVE,CC1=CC(=O)c2ccccc2C1=O,nadp+,387.9248,2.588747544897466,s^(-1) +fold1_MD_idx001953,kcat,DLKcat,MNCKNMDTSYEIINYLTKDELDIDLSCMDKKERYKIWKRLPKCELHCHLDVCFSVDFFLNVIRKYNIQPNMSDEEIIDYYLFSKPGKSLDEFVEKALRLTDIYIDYTVVEDLAKHAVFNKYKEGVVLMEFRYSPSFMSFKHNLDKDLIHEAIVKGLNEAVALLEYKIQVGLLCIGDGGLSHERMKEAAEFCIKHKKDFVGYDHAGHEVDLKPFKDIFDNIREEGISLSVHAGEDVSIPNLNSLYTAINLLHVKRIGHGIRVSESQELIDLVKEKDILLEVCPISNVLLNNVKSMDTHPIRMLYDAGVKVSVNSDDPGMFLTNITDNYEELYTHLNFTLADFMKMNLWAVQKSFVDPDIKNKIISKYF,CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,nadp+,4.4871,0.6519657483751179,s^(-1) +fold1_MD_idx001964,kcat,DLKcat,MGRVYYGGVERTYLYRGRILNLALEGRYEIVEHKPAVAVIALREGRMLFVRQMRPAVGLAPLEIPAGLIEPGEDPLEAARRELAEETGLSGDLTYLFSYFVSPGFTDEKTHVFLAENLKEVEAHPDEDQAIEVVWMRPEEALERHQRGEVEFSATGLVGVLYYHAFLRGR,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)C=O)[C@@H](O)[C@H]1O,nadp+,0.6554,-0.183493562953643,s^(-1) +fold1_MD_idx001967,kcat,DLKcat,MGRVYYGGVERTYLYRGRILNLALEGQYEIVEHKPAVAVIALREGRMLFVRQMRPAVGLAPLEIPAGLIEPGEDPLEAARRELAEETGLSGDLTYLFSYFVSPGFTDEKTHVFLAENLKEVEAHPDEDEAIEVVWMRPEEALERHQRGEVEFSATGLVGVLYYHAFLRGR,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)C=O)[C@@H](O)[C@H]1O,nadp+,4.89,0.6893088591236203,s^(-1) +fold1_WT_idx001971,kcat,DLKcat,MKVVVVGCTHAGTSAVKSILANHPEAEVTVYERNDNISFLSCGIALYVGGVVKNAADLFYSNPEELASLGATVKMEHNVEEINVDDKTVTAKNLQTGATETVSYDKLVMTTGSWPIIPPIPGIDAENILLCKNYSQANVIIEKAKDAKRVVVVGGGYIGIELVEAFVESGKQVTLVDGLDRILNKYLDKPFTDVLEKELVDRGVNLALGENVQQFVADEQGKVAKVITPSQEFEADMVIMCVGFRPNTELLKDKVDMLPNGAIEVNEYMQTSNPDIFAAGDSAVVHYNPSQTKNYIPLATNAVRQGMLVGRNLTEQKLAYRGTQGTSGLYLFGWKIGSTGVTKESAKLNGLDVEATVFEDNYRPEFMPTTEKVLMELVYEKGTQRIVGGQLMSKYDITQSANTLSLAVQNKMTVEDLAISDFFFQPHFDRPWNYLNLLAQAALENM,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,nadp+,216.2075,2.334870755075752,s^(-1) +fold1_WT_idx001983,kcat,DLKcat,MPKIVVVGAVAGGATCASQIRRLDKESDIIIFEKDRDMSFANCALPYVIGEVVEDRRYALAYTPEKFYDRKQITVKTYHEVIAINDERQTVSVLNRKTNEQFEESYDKLILSPGASANSLGFESDITFTLRNLEDTDAIDQFIKANQVDKVLVVGAGYVSLEVLENLNERGLHPTLIHRSDKINKLMDADMNQPILDELDKREIPYRLNEEINAINGNEITFKSGKVEHYDMIIEGVGTHPNSKFIESSNIKLDRKGFIPVNDKFETNVPNIYAIGDIATSHYRHVDLPASVPLAWGAHRAASIVAEQIAGNDTIEFKGFLGNNIVKFFDYTFASVGVKPNELKQFDYKMVEVTQGAHANYYPGNSPLHLRVYYDTSNRQILRAAAVGKEGADKRIDVLSMAMMNQLTVDELTEFEVAYAPPYSHPKDLINMIGYKAK,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,l-malate,909.3942,2.9587521800032133,s^(-1) +fold1_WT_idx001987,kcat,DLKcat,MKTYDLIVIGTGPGGYPAAIRGAQLGLKVLAVEAAEVGGVCLNVGCIPTKALLHAAETVHHLKGAEGFGLKAKPELDLKKLGAWRDGVVKKLTGGVAGLLKGNKVELLRGFARFKGPREIEVNGETYGAQSFIIATGSEPMPLKGFPFGEDVWDSTRALRVEEGIPKRLLVIGGGAVGLELGQIYHRLGSEVTLIEYMPEILPAGDRETAALLRKALEKEGLKVRTGTKAVGYEKKQDGLHVLLEAAQGGSQEEIVVDKILVAVGRRPRTEGLGLEKAGVKVDERGFIQVNARMETSAPGVYAIGDVARPPLLAHKAMKEGLVAAENAAGKNALFDFQVPSVVYTGPEWAGVGLTEEEARKAGYNVKVGKFPFSASGRALTLGGAEGLIKVVGDAETDLLLGVFVVGPQAGELIAEATLALEMGATVSDLGLTIHPHPTLSEGLMEAAEALHKQAIHILNR,[Cr+6],l-malate,2.7165,0.4340097093697396,s^(-1) +fold1_WT_idx001992,kcat,DLKcat,MAMANLARRKGYSLLSSETLRYSFSLRSRAFASGSDENDVVIIGGGPGGYVAAIKAAQLGFKTTCIEKRGALGGTCLNVGCIPSKALLHSSHMYHEAKHSFANHGVKVSNVEIDLAAMMGQKDKAVSNLTRGIEGLFKKNKVTYVKGYGKFVSPSEISVDTIEGENTVVKGKHIIIATGSDVKSLPGVTIDEKKIVSSTGALALSEIPKKLVVIGAGYIGLEMGSVWGRIGSEVTVVEFASEIVPTMDAEIRKQFQRSLEKQGMKFKLKTKVVGVDTSGDGVKLTVEPSAGGEQTIIEADVVLVSAGRTPFTSGLNLDKIGVETDKLGRILVNERFSTNVSGVYAIGDVIPGPMLAHKAEEDGVACVEYLAGKVGHVDYDKVPGVVYTNPEVASVGKTEEQVKETGVEYRVGKFPFMANSRAKAIDNAEGLVKIIAEKETDKILGVHIMAPNAGELIHEAAIALQYDASSEDIARVCHAHPTMSEAIKEAAMATYDKPIHI,N=C(O)CCCCC(S)CCS,l-malate,68.6515,1.836650030787719,s^(-1) +fold1_WT_idx001993,kcat,DLKcat,MQSWSRVYCSLAKRGHFNRISHGLQGLSAVPLRTYADQPIDADVTVIGSGPGGYVAAIKAAQLGFKTVCIEKNETLGGTCLNVGCIPSKALLNNSHYYHMAHGKDFASRGIEMSEVRLNLDKMMEQKSTAVKALTGGIAHLFKQNKVVHVNGYGKITGKNQVTATKADGGTQVIDTKNILIATGSEVTPFPGITIDEDTIVSSTGALSLKKVPEKMVVIGAGVIGVELGSVWQRLGADVTAVEFLGHVGGVGIDMEISKNFQRILQKQGFKFKLNTKVTGATKKSDGKIDVSIEAASGGKAEVITCDVLLVCIGRRPFTKNLGLEELGIELDPRGRIPVNTRFQTKIPNIYAIGDVVAGPMLAHKAEDEGIICVEGMAGGAVHIDYNCVPSVIYTHPEVAWVGKSEEQLKEEGIEYKVGKFPFAANSRAKTNADTDGMVKILGQKSTDRVLGAHILGPGAGEMVNEAALALEYGASCEDIARVCHAHPTLSEAFREANLAASFGKSINF,O=C(O)CCC(=O)C(=O)O,l-malate,306.8384,2.4869097094637964,s^(-1) +fold1_WT_idx001994,kcat,DLKcat,MLSRSRCVSRAFSRSLSAFQKGNCPLGRRSLPGVSLCQGPGYPNSRKVVINNSVFSVRFFRTTAVCKDDLVTVKTPAFAESVTEGDVRWEKAVGDTVAEDEVVCEIETDKTSVQVPSPANGVIEALLVPDGGKVEGGTPLFTLRKTGAAPAKAKPAEAPAAAAPKAEPTAAAVPPPAAPIPTQMPPVPSPSQPPSGKPVSAVKPTVAPPLAEPGAGKGLRSEHREKMNRMRQRIAQRLKEAQNTCAMLTTFNEIDMSNIQEMRARHKEAFLKKHNLKLGFMSAFVKASAFALQEQPVVNAVIDDTTKEVVYRDYIDISVAVATPRGLVVPVIRNVEAMNFADIERTITELGEKARKNELAIEDMDGGTFTISNGGVFGSLFGTPIINPPQSAILGMHGIFDRPVAIGGKVEVRPMMYVALTYDHRLIDGREAVTFLRKIKAAVEDPRVLLLDL,O=C(O)CCC(=O)C(=O)O,l-malate,10.6197,1.0261122483664638,s^(-1) +fold1_WT_idx002000,kcat,DLKcat,MCKDKNEKKNYEHVNANEKNGYLASEKNELTKNKVEEHTYDYDYVVIGGGPGGMASAKEAAAHGARVLLFDYVKPSSQGTKWGIGGTCVNVGCVPKKLMHYAGHMGSIFKLDSKAYGWKFDNLKHDWKKLVTTVQSHIRSLNFSYMTGLRSSKVKYINGLAKLKDKNTVSYYLKGDLSKEETVTGKYILIATGCRPHIPDDVEGAKELSITSDDIFSLKKDPGKTLVVGASYVALECSGFLNSLGYDVTVAVRSIVLRGFDQQCAVKVKLYMEEQGVMFKNGILPKKLTKMDDKILVEFSDKTSELYDTVLYAIGRKGDIDGLNLESLNMNVNKSNNKIIADHLSCTNIPSIFAVGDVAENVPELAPVAIKAGEILARRLFKDSDEIMDYSYIPTSIYTPIEYGACGYSEEKAYELYGKSNVEVFLQEFNNLEISAVHRQKHIRAQKDEYDLDVSSTCLAKLVCLKNEDNRVIGFHYVGPNAGEVTQGMALALRLKVKKKDFDNCIGIHPTDAESFMNLFVTISSGLSYAAKGGCGGGKCG,CSS(C)(=O)=O,l-malate,97.9366,1.9909450228303587,s^(-1) +fold1_MD_idx002001,kcat,DLKcat,MAELSEQVQNLSINDNNENGYVPPHLRGKPRSARNNSSNYNNNNGGYNGGRGGGSFFSNNRRGGYGNGGFFGGNNGGSRSNGRSGGRWIDGKHVPAPRNEKAEIAIFGVPEDPNFQSSGINFDNYDDIPVDASGKDVPEPITEFTSPPLDGLLLENIKLARFTKPAPVQKYSVPIVANGRDLMACAQTGSGKTGGFLFPVLSESFKTGPSPQPESQGSFYQRKAYPTAVIMAPTRELATQIFDEAKKFTYRSWVKACVVYGGSPIGNQLREIERGCDLLVATPGRLNDLLERGKISLANVKYLVLDEADRMLDMGFEPQIRHIVEDCDMTPVGERQTLMFSATFPADIQHLARDFLSDYIFLSVGRVGSTSENITQKVLYVENQDKKSALLDLLSASTDGLTLIFVETKRMADQLTDFLIMQNFRATAIHGDRTQSERERALAAFRSGAATLLVATAVAARGLDIPNVTHVINYDLPSDVDDYVHRIGRTGRAGNTGLATAFFNSENSNIVKGLHEILTEANQEVPSFLKDAMMSAPGSRSNSRRGGFGRNNNRDYRKAGGASAGGWGSSRSRDNSFRGGSGWGSDSKSSGWGNSGGSNNSSWW,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,l-malate,0.6331,-0.1985276864785289,s^(-1) +fold1_WT_idx002006,kcat,DLKcat,MNSFLFSGGNMYDLIIIGGGPAGLAAGIYAVRFGLDTLVLEKSEISGQISMSDIVENYPGFPSISGLELMEKYRTHAQEVGVKTKITEVLSVRTEGAKKIVSTDSGDLEAKTLIIATGANPKHLGVPGEKEFISKGVSYCAICDGPFFKNKTVVVVGGGNSAVTDALLLSKVAQNVYLIHRRDRLKAAKVLQDRALATPNIEFILNTLVQEIAGSREGVKKVEKVILQDLNSKESRELSTNGVFIYVGIQPNTEFVNVEKNNEGFIITNRWMETSEKGIYAAGDCRDTPIWQLVAAVRDGAIAATAANEYIESLK,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,l-malate,5.4088,0.7331009229280615,s^(-1) +fold1_MD_idx002006,kcat,DLKcat,MPMLLPHPHQHFLKGLLRAPFRCYHFIFHSSTHLGSGIPCAQPFNSLGLHCTKWMLLSDGLKRKLCVQTTLKDHTEGLSDKEQRFVDKLYTGLIQGQRACLAEAITLVESTHSRKKELAQVLLQKVLLYHREQEQSNKGKPLAFRVGLSGPPGAGKSTFIEYFGKMLTERGHKLSVLAVDPSSCTSGRSLLGDKTRMTELSRDMNAYIRPSPTRGTLGGVTRTTNEAILLCEGAGYDIILIETVGVGQSEFAVADMVDMFVLLLPPAGGDELQGIKRGIIEMADLVAVTKSDGDLIVPARRIQAEYVSALKLLRKRSQVWKPKVIRISARSGEGISEMWDKMKDFQDLMLASGELTAKRRKQQKVWMWNLIQESVLEHFRTHPTVREQIPLLEQKVLIGALSPGLAADFLLKAFKSRD,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,l-malate,4.1105,0.6138946525411673,s^(-1) +fold1_MD_idx002009,kcat,DLKcat,MPMLLPHPHQHFLKGLLRAPFRCYHFIFHSSTHLGSGIPCAQPFNSLGLHCTKWMLLSDGLKRKLCVQTTLKDHTEGLSDKEQRFVDKLYTGLIQGQRACLAEAITLVESTHSRKKELAQVLLQKVLLYHREQEQSNKGKPLAFRVGLSGPPGAGKSTFIEYFGKMLTERGHKLSVLAVDPSSCTSGGSLLGDKTRMTELSRDMNAYIRPSPTRGTLGGVTRTTNEAILLCEGAGYDIILIENVGVGQSEFAVADMVDMFVLLLPPAGGDELQGIKRGIIEMADLVAVTKSDGDLIVPARRIQAEYVSALKLLRKRSQVWKPKVIRISARSGEGISEMWDKMKDFQDLMLASGELTAKRRKQQKVWMWNLIQESVLEHFRTHPTVREQIPLLEQKVLIGALSPGLAADFLLKAFKSRD,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,l-malate,4.6158,0.664246982821391,s^(-1) +fold1_WT_idx002013,kcat,DLKcat,MIWRRAALAGTRLVWSRSGSAGWLDRAAGAAGAAAAAASGMESNTSSSLENLATAPVNQIQETISDNCVVIFSKTSCSYCTMAKKLFHDMNVNYKVVELDLLEYGNQFQDALYKMTGERTVPRIFVNGTFIGGATDTHRLHKEGKLLPLVHQCYLKKSKRKEFQ,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,l-malate,53.6121,1.7292628189871004,s^(-1) +fold1_MD_idx002017,kcat,DLKcat,MYEAIGHRVEDGVAEITIKLPRHRNALSVKAMQEVTDALNRAEEDDSVGAVMITGAEDAFCAGFYLREIPLDKGVAGVRDHFRIGALWWHQMIHKIIRVKRPVLAAINGVAASGGLGISLASDMAICADSAKFVCAWHTIGIGNDTATSYSLARIVGMRRAMELMLTNRTLYPEEAKDWGLVSRVYPKDDFREVAWKVARELAAAPTHLQVMAKERFHAGWMQPVEECTEFEIQNVIASVTHPHFMPCLTEFLDGHRADRPQVELPAGV,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccc(Cl)cc1,l-malate,0.1115,-0.9527251326158205,s^(-1) +fold1_MD_idx002028,kcat,DLKcat,MAGQTIIVSGLNPAAILQSTIGGGASPTAAAAENGTRKVIPLSRDALQDFMLSIITQKLQDEKQPFYVLDLGEVVSLMDQWKSSLPNIRPFYAVACNPEPSFLSILSAMGSNFDCASRAEIEYVLALGISPDRIVFANPCKPESDIIFAAKVGVNLTTYDSEDEVYKIRKHHPKSELLPRIKPMFDGNARCPMGPKYGALPEEVEPLLRAAQAARLTVSGVSFHIGSGDADSNAYLGAIAAAKEVFETAAKLGMSKMTVLDVGGGFTSGHQFTTAAVAVKSALKQHFDDEPELTIIAEPGRFFAETAFTLATTVIGKRVRGELREYWINDGLYGSMNCVLYDHATVNATPLAVLSNRTNVTCGGSKTFPTTVFGPTCDALDTVLRDYQLPELQVNDWLVFPNMGAYTKAAGSNFNGFNTSTIVTHLAYTYPS,NCCCC[C@H](N)C(=O)O,nadp+,1.9808,0.2968406273400239,s^(-1) +fold1_WT_idx002035,kcat,DLKcat,MQKKKKNRNEVVLCSAEGTGGCSRLAAMDLASNLGGKIDKAEVLSAVQKYEKYHVCYGGQEEERKANYTDMVNKYYDLVTSFYEFGWGESFHFAPRWKGESLRESIKRHEHFLPLQLGLKPGQKVLDVGCGIGGPLREISRFSSTSITGLNNNEYQITRGKELNRIAGVDKTCNFVKADFMKMPFPDNSFDAVYAIEATCHAPDAYGCYKEIFRVLKPGQYFAAYEWCMTDSFDPQNPEHQKIKAEIEIGDGLPDIRLTAKCLEALKQAGFEVIWEKDLAVDSPLPWYLPLDKSHFSLSSFRLTAVGRLFTKNMVKVLEYVGLAPKGSLRVQDFLEKAAEGLVEGGKREIFTPMYFFLARKPDLDRN,CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C,nadp+,0.0086,-2.065501548756432,s^(-1) +fold1_WT_idx002047,kcat,DLKcat,MAEEQQNSDQSNGGNVIPTPEEVATFLHKTVEEGGWEKCWEEEITPWDQGRATPLIVHLVDTSSLPLGRALVPGCGGGHDVVAMASPERFVVGLDISESALAKANETYGSSPKAEYFSFVKEDVFTWRPTELFDLIFDYVFFCAIEPEMRPAWAKSMYELLKPDGELITLMYPITDHVGGPPYKVDVSTFEEVLVPIGFKAVSVEENPHAIPTRKGKEKLGRWKKIN,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,mn2+,0.1005,-0.9978339382434923,s^(-1) +fold1_MD_idx002061,kcat,DLKcat,MPRYLKGWLKDVVQLSLRRPSFRASRQRPIISLNERILEFNKRNITAIIAEYKRKSPSGLDVERDPIEYSKFMERYAVGLSILTEEKYFNGSYETLRKIASSVSIPILMKDFIVKESQIDDAYNLGADTVLLIVKILTERELESLLEYARSYGMEPLIEINDENDLDIALRIGARFIGINSRDLETLEINKENQRKLISMIPSNVVKVAESGISERNEIEELRKLGVNAFLIGSSQMRNPEKIKEFIL,O=C(O)c1ccccc1NCC(=O)[C@H](O)[C@H](O)COP(=O)(O)O,d-ribulose 5-phosphate,0.2105,-0.676747899828313,s^(-1) +fold1_MD_idx002062,kcat,DLKcat,MPRYLKGWLKDVVQLSLRRPSFRASRQRPIISLNERILEFNKRNITAIIAEYKRKSPSGLDVERDPIEYSKFMERYAVGLSILTEEKYFNGSYETLRKIASSVSIPILMKDFIVKESQIDDAYNLGADTVLLIVKILTERELESLLEYARSYGMEPLIEINDENDLDIALRIGARFIGINSRDLETLEINKENQRKLISMIPSNVVKVAESGISERNEIEELRKLGVNAFLIGSSLMRNPEKIKESIL,O=C(O)c1ccccc1NCC(=O)[C@H](O)[C@H](O)COP(=O)(O)O,nadph,0.2034,-0.6916490514132743,s^(-1) +fold1_MD_idx002067,kcat,DLKcat,MALSAIGFEGYEKRLEVTFFEPSIFQDSKGLGLRALTKSQLDEILTPAACTIVSSLSNDQLDSYVLSESSFFVYPYKVIIATCGTTKLLLSIPPLLKLAGELSLSVKSVKYTRGSFLCPGGQPFPHRSFSEEVSVLDGHFTQLGLNSVAYLMGNDDETKKWHVYAASAQDSSNCNNNVYTLEMCMTGLDREKAAVFYKDEADKTGSMTDNSGIRKILPKSEICDFEFEPCGYSMNSIEGDAISTIHVTPEDGFSYASFEAVGYDFNTLDLSQLVTRVLSCFEPKQFSVAVHSSVGANSYKPEITVDLEDYGCRERTFESLGEESGTVMYQTFEKLGKYCGSPRSTLKCEWSSNNSCSSEDEKDEGI,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,isocitrate,10.8158,1.034058647930082,s^(-1) +fold1_MD_idx002068,kcat,DLKcat,MALSAIGFEGYEKRLEVTFFEPSIFQDSKGLGLRALTKSQLDEILTPAACTIVSSLSNDQLDSYVLSESSFFVYPYKVIIKTAGTTKLLLSIPPLLKLAGELSLSVKSVKYTRGSFLCPGGQPFPHRSFSEEVSVLDGHFTQLGLNSVAYLMGNDDETKKWHVYAASAQDSSNCNNNVYTLEMCMTGLDREKAAVFYKDEADKTGSMTDNSGIRKILPKSEICDFEFEPCGYSMNSIEGDAISTIHVTPEDGFSYASFEAVGYDFNTLDLSQLVTRVLSCFEPKQFSVAVHSSVGANSYKPEITVDLEDYGCRERTFESLGEESGTVMYQTFEKLGKYCGSPRSTLKCEWSSNNSCSSEDEKDEGI,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,isocitrate,4.8708,0.6876002973649102,s^(-1) +fold1_MD_idx002069,kcat,DLKcat,MALSAIGFEGYEKRLEVTFFEPSIFQDSKGLGLRALTKSQLDEILTPAACTIVSSLSNDQLDSYVLSESSFFVYPYKVIIKTCGTTKLLLSIPPLLKLAGELSLSVKSVKYTRGSFLCPGGQPFPHRSFSEEVSVLDGHFTQLGLNSVAYLMGNDDETKKWHVYAASAQDSSNCNNNVYTLEMCMTGLDREKAAVFYKDEADKTGSMTDNSGIRKILPKSEICDFEFEPAGYSMNSIEGDAISTIHVTPEDGFSYASFEAVGYDFNTLDLSQLVTRVLSCFEPKQFSVAVHSSVGANSYKPEITVDLEDYGCRERTFESLGEESGTVMYQTFEKLGKYCGSPRSTLKCEWSSNNSCSSEDEKDEGI,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,isocitrate,8.4431,0.9265019330835959,s^(-1) +fold1_WT_idx002070,kcat,DLKcat,MSGADRSPNAGAAPDSAPGQAAVASAYQRFEPRAYLRNNYAPPRGDLCNPNGVGPWKLRCLAQTFATGEVSGRTLIDIGSGPTVYQLLSACSHFEDITMTDFLEVNRQELGRWLQEEPGAFNWSMYSQHACLIEGKGECWQDKERQLRARVKRVLPIDVHQPQPLGAGSPAPLPADALVSAFCLEAVSPDLASFQRALDHITTLLRPGGHLLLIGALEESWYLAGEARLTVVPVSEEEVREALVRSGYKVRDLRTYIMPAHLQTGVDDVKGVFFAWAQKVGL,NCC(O)c1ccccc1,isocitrate,0.0062,-2.207608310501746,s^(-1) +fold1_MD_idx002077,kcat,DLKcat,MSNDDNVELTDGFHVLIDALKMNDIDTMYGVVGIPITNLARMWQDDGQRFYSFRHEQHAGYAASIAGYIEGKPGVCLTVSAPGFLNGVTSLAHATTNCFPMILLSGSSEREIVDLQQGDYEEMDQMNVARPHCKASFRINSIKDIPIGIARAVRTAVSGRPGGVYVDLPAKLFGQTISVEEANKLLFKPIDPAPAQIPAEDAIARAADLIKNAKRPVIMLGKGAAYAQCDDEIRALVEETGIPFLPMGMAKGLLPDNHPQSAAATRAFALAQCDVCVLIGARLNWLMQHGKGKTWGDELKKYVQIDIQANEMDSNQPIAAPVVGDIKSAVSLLRKALKGAPKADAEWTGALKAKVDGNKAKLAGKMTAETPSGMMNYSNSLGVVRDFMLANPDISLVNEGANALDNTRMIVDMLKPRKRLDSGTWGVMGIGMGYCVAAAAVTGKPVIAVEGDSAFGFSGMELETICRYNLPVTVIIMNNGGIYKGNEADPQPGVISCTRLTRGRYDMMMEAFGGKGYVANTPAELKAALEEAVASGKPCLINAMIDPDAGVEAGRIKSLNVVSKVGKK,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)C(=O)O,isocitrate,12.3347,1.0911285912048412,s^(-1) +fold1_MD_idx002079,kcat,DLKcat,MSLPMLQVALDNQTMDSAYETTRLIAEEVDIIEVGTILCVGEGVRAVRDLKALYPHKIVLADAAIADAGKILSRMCFEANADWVTVICCADINTAKGALDVAKEFNGDVQIELTGYWTWEQAQQWRDAGIGQVVYHRSRDAQAAGVAWGEADITAIKRLSDMGFKVTVTGGLALEDLPLFKGIPIHVFIAGRSIRDAASPVEAARQFKRSIAELWG,O=C([O-])[C@@H](O)C(=O)[C@H](O)[C@@H](O)COP(=O)([O-])[O-],isocitrate,2.7116,0.4332256252374048,s^(-1) +fold1_MD_idx002082,kcat,DLKcat,MSLPMLQVALDNQTMDSAYETTRLIAEEVDIIEVGTILCVGEGVRAVRDLKALYPHKIVLADAKIADAGKILSRMCFEANADWVTVICCADINTAKGALDVAKEFNGDVQIELTGYWTWEQAQQWRDAGIGQVVYARSRDAQAAGVAWGEADITAIKRLSDMGFKVTVTGGLALEDLPLFKGIPIHVFIAGRSIRDAASPVEAARQFKRSIAELWG,O=C([O-])[C@@H](O)C(=O)[C@H](O)[C@@H](O)COP(=O)([O-])[O-],isocitrate,1.7706,0.2481204598836031,s^(-1) +fold1_MD_idx002085,kcat,DLKcat,MSLPMLQVALDNQTMDSAYETTRLIAEEVDIIEVGTILCVGEGVRAVRDLKALYPHKIVLADARIADAGKILSRMCFEANADWVTVICCADINTAKGALDVAKEFNGDVQIELTGYWTWEQAQQWRDAGIGQVVYARSRDAQAAGVAWGEADITAIKRLSDMGFKVTVTGGLALEDLPLFKGIPIHVFIAGRSIRDAASPVEAARQFKRSIAELWG,O=C([O-])[C@@H](O)C(=O)[C@H](O)[C@@H](O)COP(=O)([O-])[O-],isocitrate,2.1164,0.3255977528600192,s^(-1) +fold1_MD_idx002087,kcat,DLKcat,MSLPMLQVALDNQTMDSAYETTRLIAEEVDIIEVGTILCVGEGVRAVRDLKALYPHKIVLADAKIADAGKILSRMCFEANADWVTVICCADINTAKGALDVAKEFNGDVQIELTGYWTWEQAQQWRDAGIGQVVYARSVDAQAAGVAWGEADITAIKRLSDMGFKVTVTGGLALEDLPLFKGIPIHVFIAGRSIRDAASPVEAARQFKRSIAELWG,O=C([O-])[C@@H](O)C(=O)[C@H](O)[C@@H](O)COP(=O)([O-])[O-],isocitrate,1.6643,0.2212316131814117,s^(-1) +fold1_MD_idx002089,kcat,DLKcat,MRGFGPGLTARRLLPLRLPPRPPGPRLASGQAAGALERMDELLRRAVPPTPAYELREKTPAPAEGQCADFVSFYGGLAETAQRAELLGRLARGFGVDHGQVAEQSAGVLHLRQQQREAAVLLQAEDRLRYALVPRYRGLFHHISKLDGGVRFLVQLRADLLEAQALKLVEGPDVREMNGVLKGMLSEWFSSGFLNLERVTWHSPCEVLQKISEAEAVHPVKNWMDMKRRVGPYRRCYFFSHCSTPGEPLVVLHVALTGDISSNIQAIVKEHPPSETEEKNKITAAIFYSISLTQQGLQGVELGTFLIKRVVKELQREFPHLGVFSSLSPIPGFTKWLLGLLNSQTKEHGRNELFTDSECKEISEITGGPINETLKLLLSSSEWVQSEKLVRALQTPLMRLCAWYLYGEKHRGYALNPVANFHLQNGAVLWRINWMADVSLRGITGSCGLMANYRYFLEETGPNSTSYLGSKIIKASEQVLSLVAQFQKNSKL,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CC(=O)O,isocitrate,2.6446,0.4223599936000716,s^(-1) +fold1_WT_idx002097,kcat,DLKcat,MENESSESRNRARLAIMELANMISVPMSLNAAVRLGIADAIWNGGANSPLSAAEILPRLHLPSHTTIGGDPENLQRILRMLTSYGVFSEHLVGSIERKYSLTDVGKTLVTDSGGLSYAAYVLQHHQEALMRAWPLVHTAVVEPETEPYVKANGEAAYAQYGKSEEMNGLMQKAMSGVSVPFMKAILDGYDGFKSVDILVDVGGSAGDCLRMILQQFPNVREGINFDLPEVVAKAPNIPGVTHVGGDMFQSVPSADAIFMKWVLTTWTDEECKQIMKNCYNALPVGGKLIACEPVLPKETDESHRTRALLEGDIFVMTIYRTKGKHRTEEEFIELGLSAGFPTFRPFYIDYFYTILEFQK,O=C([O-])c1cccnc1,isocitrate,0.3977,-0.4004444090140197,s^(-1) +fold1_MD_idx002118,kcat,DLKcat,MAKRIVEPFRIKMVEKIRVPSREEREAALKEAGYNPFLLPSSAVYIDLLTDSGTNAMSDHQWAAMITGDEAFAGSRNYYDLKDKAKELFNYDYIIPAHQGRGAENILFPVLLKYKQKEGKAKNPVFISNFHFDTTAAHVELNGCKAINIVTEKAFDSETYDDWKGDFDIKKLKENIAQHGADNIVAIVSTVTCNSAGGQPVSMSNLKEVYEIAKQHGIFVVMDSARFCENAYFIKARDPKYKNATIKEVIFDMYKYADALTMSAKKDPLLNIGGLVAIRDNEEIFTLARQRCVPMEGFVTYGGLAGRDMAAMVQGLEEGTEEEYLHYRIGQVKYLGDRLREAGIPIQYPTGGHAVFVDCKKLVPQIPGDQFPAQAVINALYLESGVRAVEIGSFLLGRDPATGEQKHADMEFMRLTIARRVYTNDHMDYIADALIGLKEKFATLKGLEFEYEPPVLRHFTARLKPIE,N[C@@H](CO)C(=O)O,nad+,0.0107,-1.9706162223147905,s^(-1) +fold1_MD_idx002120,kcat,DLKcat,MRTVKVFEEAWPLHTPFVIARGSRSEARVVVVELEEEGIKGTGECTPYPRYGESDASVMAQIMSVVPQLEKGLTREELQKILPAGAARNALDCALWDLAARRQQQSLADLIGITLPETVITAQTVVIGTPDQMANSASTLWQAGAKLLKVKLDNHLISERMVAIRTAVPDATLIVDANESWRAEGLAARCQLLADLGVAMLEQPLPAQDDAALENFIHPLPICADESCHTRSNLKALKGRYEMVNIKLDKTGGLTEALALATEARAQGFSLMLGCMLCTSRAISAALPLVPQVSFAGLDGPTWLAVDVEPALQFTTGELHL,O=C(O)CCC(=O)C1=CC=C[C@@H](O)[C@@H]1C(=O)O,mn2+,0.0112,-1.9507819773298185,s^(-1) +fold1_MD_idx002130,kcat,DLKcat,MERYESLFAQLKERKEGAFVPFVTLGDLGIEQSLKIIDTLIEAGADALELGIPFSDPLADGPTIQNATLRAFAAGVTPAQCFEMLALIRQKHPTIPIGLLMYANLVFNKGIDEFYAQCEKVGVDSVLVADVPVEESAPFRQAALRHNVAPIFICPPNADDDLLRQIASYGRGYTYLLSRAGVTGAENRAALPLNHLVAKLKEYNAAPPLQGFGISAPDQVKAAIDAGAAGAISGSAIVKIIEQHINEPEKMLAALKVFVQPMKAATRS,O=P(O)(O)OC[C@@H](O)[C@@H](O)c1c[nH]c2ccccc12,mn2+,0.3039,-0.5172692999200571,s^(-1) +fold1_WT_idx002134,kcat,DLKcat,MNSVFQGRSLLAEKDFSRAELEYLVDFSIHLKELKKKGIPHHYLEGKNIALLFEKTSTRTRSAFTTAAIDLGAHPEYLGANDIQLGKKESVEDTAIVLGSMFDGIEFRGFSQEVVEDLAKYSGVPVWNGLTDQWHPTQMIADFMTVKENFGRLEGITLVYVGDGRNNMANSLLVTGAILGVNVRICAPKELFPSDEVVNYAKEFAKESGAELMITDDVAKGVKGANVLYTDVWVSMGEEDKFEERVNLLKPYQINMAMLEKTENMDGDLIVLHCLPAFHDTKTQYGEMVAEKFGITEMEITDEVFRSKYGRQFEEAENRMHSIKAIMAATLGNLFIPRV,O=P([O-])([O-])[O-],mn2+,189.4451,2.2774833767238016,s^(-1) +fold1_MD_idx002137,kcat,DLKcat,MERYESLFAQLKERKEGAFVPFVTLGDPGIEQSLKIIDTLIEAGADALELGIPFSDPLADGPTIQNVTLRAFAAGVTPAQCFEMLALIRQKHPTIPIGLLMYANLVFNKGIDEFYAQCEKVGVDSVLVADVPVEESAPFRQAALRHNVAPIFICPPNADDDLLRQIASYGRGYTYLLSRAGVTGAENRAALPLNHLVAKLKEYNAAPPLQGFGISAPDQVKAAIDAGAAGAISGSAIVKIIEQHINEPEKMLAALKVFVQPMKAATRS,O=P(O)(O)OC[C@@H](O)[C@@H](O)c1c[nH]c2ccccc12,mn2+,0.3074,-0.5122961368362736,s^(-1) +fold1_WT_idx002137,kcat,DLKcat,MKRDYVTTETYTKEEMHYLVDLSLKIKEAIKNGYYPQLLKNKSLGMIFQQSSTRTRVSFETAMEQLGGHGEYLAPGQIQLGGHETIEDTSRVLSRLVDILMARVERHHSIVDLANCATIPVINGMSDYNHPTQELGDLCTMVEHLPEGKKLEDCKVVFVGDATQVCFSLGLITTKMGMNFVHFGPEGFQLNEEHQAKLAKNCEVSGGSFLVTDDASSVEGADFLYTDVWYGLYEAELSEEERMKVFYPKYQVNQEMMDRAGANCKFMHCLPATRGEEVTDEVIDGKNSICFDEAENRLTSIRGLLVYLMNDYEAKNPYDLIKQAEAKKELEVFLDTQSI,N=C(O)NCCC[C@H](N)C(=O)O,mn2+,1.4882,0.17266130020153478,s^(-1) +fold1_MD_idx002139,kcat,DLKcat,MERYESLFAQLKERKEGAFVPFVTLGDPGIEQSLKIIDTLIEAGADALELGIPFSDPLADGPTIQNATLRAFAAGVTPAQRFEMLALIRQKHPTIPIGLLMYANLVFNKGIDEFYAQCEKVGVDSVLVADVPVEESAPFRQAALRHNVAPIFICPPNADDDLLRQIASYGRGYTYLLSRAGVTGAENRAALPLNHLVAKLKEYNAAPPLQGFGISAPDQVKAAIDAGAAGAISGSAIVKIIEQHINEPEKMLAALKVFVQPMKAATRS,O=P(O)(O)OC[C@@H](O)[C@@H](O)c1c[nH]c2ccccc12,mn2+,0.2846,-0.5457651042517344,s^(-1) +fold1_WT_idx002145,kcat,DLKcat,MSNAEHLANIMVERFISAVKNGVDLVPVVADSTSTAKIAPFIKEFPDRLVNVGIAEQSLVGCAAGLALGGKVAVTCNAAPFLISRANEQVKVDVCYNNTNVKLFGLNSGASYGPLASTHHSIDDIGVMRGFGNIQIFAPSSPNECRQIIDYAINYVGPVYIRLDGKELPEIHNDDYEFVPGQIDVLRKGGKIALVAMGSTVYEIVDAAVKLAEKGIEVTVVNVPSIRPCDTEALFNAIKDCKYVISVEEHNINGGVGSLVAEVIAEHGAPITLKRRGIADGGYALAGDRKSMRKHHGIDADSIVDLALSLN,O=C[C@H](O)[C@H](O)COP(=O)(O)O,isocitrate,5.8681,0.7684975061729733,s^(-1) +fold1_WT_idx002160,kcat,DLKcat,MAPLVKNHGEPQHAKILAIGTANPPNVYYQKDYPDFLFRVTKNEHRTDLREKFDRICEKSRTRKRYLHLTEEILKANPSIYTYGAPSLDVRQDMLNSEVPKLGQQAALKAIKEWGQPISKITHLIFCTASCVDMPGADFQLVKLLGLNPSVTRTMIYEAGCYAGATVLRLAKDFAENNEGARVLVVCAEITTVFFHGLTDTHLDILVGQALFADGASAVIVGANPEPKIERPLFEIVACRQTIIPNSEHGVVANIREMGFTYYLSGEVPKFVGGNVVDFLTKTFEKVDGKNKDWNSLFFSVHPGGPAIVDQVEEQLGLKEGKLRATRHVLSEYGNMGAPSVHFILDDMRKKSIEEGKSTTGEGLEWGVVIGIGPGLTVETAVLRSESIPC,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccccc1,isocitrate,0.0831,-1.080398976215889,s^(-1) +fold1_MD_idx002163,kcat,DLKcat,MERYESLFAQLKERKEGAFVPFVTLGDPGIEQSLKIIDTLIEAGADALELGIPFSDPLADGPTIQNATLRAFAAGVTPAQCFEMLALIRQKHPTIPIGLLIYANLVFNKGIDEFYAQCEKVGVDSVLVADVPVEESAPFRQAALRHNVAPIFICPPNADDDLLRQIASYGRGYTYLLSRAGVTGAENRAALPLNHLVAKLKEYNAAPPLQGFGISAPDQVKAAIDAGAAGAISGSAIVKIIEQHINEPEKMLAALKVFVQPMKAATRS,N[C@@H](CO)C(=O)O,isocitrate,1.3913,0.14342078512993656,s^(-1) +fold1_WT_idx002170,kcat,DLKcat,MNHLRAEGPASVLAIGTANPENILLQDEFPDYYFRVTKSEHMTQLKEKFRKICDKSMIRKRNCFLNEEHLKQNPRLVEHEMQTLDARQDMLVVEVPKLGKDACAKAIKEWGQPKSKITHLIFTSASTTDMPGADYHCAKLLGLSPSVKRVMMYQLGCYGGGTVLRIAKDIAENNKGARVLAVCCDIMACLFRGPSESDLELLVGQAIFGDGAAAVIVGAEPDESVGERPIFELVSTGQTILPNSEGTIGGHIREAGLIFDLHKDVPMLISNNIEKCLIEAFTPIGISDWNSIFWITHPGGKAILDKVEEKLHLKSDKFVDSRHVLSEHGNMSSSTVLFVMDELRKRSLEEGKSTTGDGFEWGVLFGFGPGLTVERVVVRSVPIKY,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CC(=O)O,isocitrate,0.0159,-1.7986028756795485,s^(-1) +fold1_MD_idx002180,kcat,DLKcat,MLILSFLCPAFLNAQIVTDERMFSFEEPQLPACITGVQSQLGISGAHYKDGKHSLEWTFEPNGRLELRKDLKFEKKDPTGKDLYLSAFIVWIYNEQPQDAAIEFEFLKDGRKCASFPFGINFKGWRAAWVCYERDMQGTPEEGMNELRIVAPDAKGRLFIDHLITATKVDARAQTADLQVPFVNAGTTNHWLVLYKHSLLKPDIELTPVSDKQRQEMKLLEKRFRDMIYTKGKVTEKEAETIRKKYDLYQITYKDGQVSGVPVFMVRASEAYERMIPDWDKDMLTKMGIEMRAYFDLMKRIAVAYNNSEAGSPIRKEMRRKFLAMYDHITDQGVAYGSCWGNIHHYGYSVRGLYPAYFLMKDVLREEGKLLEAERTLRWYAITNEVYPKPEGNGIDMDSFNTQTTGRIASILMMEDTPEKLQYLKSFSRWIDYGCRPAPGLAGSFKVDGGAFHHRNNYPAYAVGGLDGATNMIYLFSRTSLAVSELAHRTVKDVLLAMRFYCNKLNFPLSMSGRHPDGKGKLVPMHYAIMAIAGTPDGKGDFDKEMASAYLRLVSSDSSSAEQAPEYMPKVSNAQERKIAKRLVENGFRAEPDPQGNLSLGYGCVSVQRRENWSAVARGHSRYLWAAEHYLGHNLYGRYLAHGSLQILTAPPGQTVTPTTSGWQQEGFDWNRIPGVTSIHLPLDLLKANVLNVDTFSGMEEMLYSDEAFAGGLSQGKMNGNFGMKLHEHDKYNGTHRARKSFHFIDGMIVCLGSDIENTNMDYPTETTIFQLAVTDKAAHDYWKNNAGEGKVWMDHLGTGYYVPVAARFEKNFPQYSRMQDTGKETKGDWVSLIIDHGKAPKAGSYEYAILPGTDRKTMTAFAKKPAYSVLQQDRNAHILESPSDRITSYVLFETPQSLLPGGLLQRTDTSCLVMVRKESADKVLLTVAQPDLALYRGPSDEAFDKDGKRMERSIYSRPWIDNESGEIPVTVTLKGRWKVVETPYCKVVSEDKKQTVLRFLCKDGASYEVELEK,CC([O-])=N[C@@H]1[C@@H](O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)[C@@H](OS(=O)(=O)O)[C@@H](CO)O[C@H]1O,2-oxoglutarate,26.1912,1.4181553969147045,s^(-1) +fold1_WT_idx002198,kcat,DLKcat,MNNLAFLFPGQGSQFVGMGKSFWNDFVLAKRLFEEASDAISMDVKKLCFDGDMTELTRTMNAQPAILTVSVIAYQVYMQEIGIKPHFLAGHSLGEYSALVCAGVLSFQEAVKLIRQRGILMQNADPEQLGTMAAITQVYIQPLQDLCTEISTEDFPVGVACMNSDQQHVISGHRQAVEFVIKKAERMGANHTYLNVSAPFHSSMMRSASEQFQTALNQYSFRDAEWPIISNVTAIPYNNGHSVREHLQTHMTMPVRWAESMHYLLLHGVTEVIEMGPKNVLVGLLKKITNHIAAYPLGQTSDLHLLSDSAERNENIVNLRKKQLNKMMIQSIIARNYNKDAKTYSNLTTPLFPQIQLLKERVERKEVELSAEELEHSIHLCQLICEAKQLPTWEQLRILK,CC(C(=O)O)C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,mg2+,1.4482,0.16082854314454684,s^(-1) +fold1_MD_idx002201,kcat,DLKcat,MKKPNGTNGASSSLEPPPSTFQPLCHPLVEEVSKEVDGYFLQHWNFPNEKARKKFVAAGFSRVTCLYFPKALDDRIHFACRLLTVLFLIDDLLEYMSFEEGSAYNEKLIPISRGDVLPDRSIPVEYIIYDLWESMRAHDREMADEILEPVFLFMRAQTDRTRARPMGLGGYLEYRERDVGKELLAALMRFSMGLKLSPSELQRVREIDANCSKHLSVVDDIYSYEKELYTSKTAHSEGGILCTSVQILAQEADVTAEAAKRVLFVMCREWELRHQLLVARLSAEGLETPGLAAYVEGLEYQMSGNELWSQTTLRYSVVVD,CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O,nadph,0.0002,-3.6989700043360187,s^(-1) +fold1_MD_idx002203,kcat,DLKcat,MDGPVAEHAKQEPFHVVTPLLESWALSQVAGMPVFLKCENVQPSGSFKIRGIGHFCQEMAKKGCRHLVCSSAGNAGIAAAYAARKLGIPATIVLPESTSLQVVQRLQGEGAEVQLTGKVWDEANLRAQELAKRDGWENVPPFDHPLIWKGHASLVQELKAVLRTPPGALVLAVGGGGLLAGVVAGLLEVGWQHVPIIAMETHGAHCFNAAITAGKLVTLPDITSVAKSLGAKTVAARALECMQVCKIHSEVVEDTEAVSAVQQLLDDERMLVEPACGAALAAIYSGLLRRLQAEGCLPPSLTSVVVIVCGGNNINSRELQALKTHLGQV,Cc1ncc(COP(=O)(O)O)c(C=O)c1O,nadph,15.5894,1.1928294005189524,s^(-1) +fold1_WT_idx002204,kcat,DLKcat,MPIRVPDELPAVNFLREENVFVMTTSRASGQEIRPLKVLILNLMPKKIETENQFLRLLSNSPLQVDIQLLRIDSRESRNTPAEHLNNFYCNFEDIQDQNFDGLIVTGAPLGLVEFNDVAYWPQIKQVLEWSKDHVTSTLFVCWAVQAALNILYGIPKQTRTEKLSGVYEHHILHPHALLTRGFDDSFLAPHSRYADFPAALIRDYTDLEILAETEEGDAYLFASKDKRIAFVTGHPEYDAQTLAQEFFRDVEAGLDPDVPYNYFPHNDPQNTPRASWRSHGNLLFTNWLNYYVYQITPYDLRHMNPTLD,N[C@H](CCO)C(=O)O,nadph,1.0648,0.027268042466618694,s^(-1) +fold1_MD_idx002205,kcat,DLKcat,MMSGEPLHVKTPIRDSMALSKMAGTSVYLKMDSAQPSGSFKIRGIGHFCKRWAKQGCAHFVCSSAGNAGMAAAYAARQLGVPATIVVPSTTPALTIERLKNEGATVKVVGELLDEAFELAKALAKNNPGWVYIPPFDDPLIWEGHASIVKELKETLWEKPGAIALSVGGGGLLCGVVQGLQEVGWGDVPVIAMETFGAHSFHAATTAGKLVSLPKITSVAKSLGVKTVGAQALKLFQEHPIFSEVISDQEAVAAIEKFVDDEKILVEPACGAALAAVYSHVIQKLQLEGNLRTPLPSLVVIVCGGSNISLAQLRALKEQLGMTNRLPK,Cc1ncc(COP(=O)(O)O)c(C=O)c1O,isocitrate,69.3416,1.8409938584215344,s^(-1) +fold1_WT_idx002212,kcat,DLKcat,MGLRTAKKRGLGGGGKWKREEGGGTRGRREVRPACFLQSGGRGDPGDVGGPAGNPGCSPHPRAATRPPPLPAHTPAHTPEWCGAASAEAAEPRRAGPHLCIPAPGLTKTPILEKVPRKMAAKTPSSEESGLPKLPVPPLQQTLATYLQCMRHLVSEEQFRKSQAIVQQFGAPGGLGETLQQKLLERQEKTANWVSEYWLNDMYLNNRLALPVNSSPAVIFARQHFPGTDDQLRFAASLISGVLSYKALLDSHSIPTDCAKGQLSGQPLCMKQYYGLFSSYRLPGHTQDTLVAQNSSIMPEPEHVIVACCNQFFVLDVVINFRRLSEGDLFTQLRKIVKMASNEDERLPPIGLLTSDGRSEWAEARTVLVKDSTNRDSLDMIERCICLVCLDAPGGVELSDTHRALQLLHGGGYSKNGANRWYDKSLQFVVGRDGTCGVVCEHSPFDGIVLVQCTEHLLKHVTQSSRKLIRADSVSELPAPRRLRWKCSPEIQGHLASSAEKLQRIVKNLDFIVYKFDNYGKTFIKKQKCSPDAFIQVALQLAFYRLHRRLVPTYESASIRRFQEGRVDNIRSATPEALAFVRAVTDHKAAVPASEKLLLLKDAIRAQTAYTVMAITGMAIDNHLLALRELARAMCKELPEMFMDETYLMSNRFVLSTSQVPTTTEMFCCYGPVVPNGYGACYNPQPETILFCISSFHSCKETSSSKFAKAVEESLIDMRDLCSLLPPTESKPLATKEKATRPSQGHQP,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,nad+,58.2967,1.765643971356728,s^(-1) +fold1_MD_idx002215,kcat,DLKcat,MLAMSPPKPAVELDRHIDLDQAHAVASGGARIVLAPPARDRCRASEARLGAVIREARHVYGLTTGFGPLANRLISGENVRTLQANLVHNLASGVGPVLDWTTARAMVLARLVSIAQGASGASEGTIARLIDLLNSELAPAVPSRGTVGASGDLTPLAHMVLCLQGRGDFLDRDGTRLDGAEGLRRGRLQPLDLSHRDALALVNGTSAMTGIALVNAHACRHLGNWAVALTALLAECLRGRTEAWAAALSDLRPHPGQKDAAARLRARVDGSARVVRHVIAERRLDAGDIGTEPEAGQDAYSLRCAPQVLGAGFDTLAWHDRVLTIELNAVTDNPVFPPDGSVPALHGGNFMGQHVALTSDALATAVTVLAGLAERQIARLTDERLNRGLPPFLHRGPAGLNSGFMGAQVTATALLAEMRATGPASIHSISTNAANQDVVSLGTIAARLCREKIDRWAEILAILALCLAQAAELRCGSGLDGVSPAGKKLVQALREQFPPLETDRPLGQEIAALATHLLQQSPV,N[C@@H](Cc1ccc(O)cc1)C(=O)O,nadp+,0.1938,-0.7126462272852535,s^(-1) +fold1_WT_idx002223,kcat,DLKcat,MAVLAALLRSGARSRSPLLRRLVQEIRYVERSYVSKPTLKEVVIVSATRTPIGSFLGSLSLLPATKLGSIAIQGAIEKAGIPKEEVKEAYMGNVLQGGEGQAPTRQAVLGAGLPISTPCTTINKVCASGMKAIMMASQSLMCGHQDVMVAGGMESMSNVPYVMNRGSTPYGGVKLEDLIVKDGLTDVYNKIHMGSCAENTAKKLNIARNEQDAYAINSYTRSKAAWEAGKFGNEVIPVTVTVKGQPDVVVKEDEEYKRVDFSKVPKLKTVFQKENGTVTAANASTLNDGAAALVLMTADAAKRLNVTPLARIVAFADAAVEPIDFPIAPVYAASMVLKDVGLKKEDIAMWEVNEAFSLVVLANIKMLEIDPQKVNINGGAVSLGHPIGMSGARIVGHLTHALKQGEYGLASICNGGGGASAMLIQKL,CC(=O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,nadp+,51.5841,1.712515857705194,s^(-1) +fold1_WT_idx002226,kcat,DLKcat,MPVLNLNDPQAVERYEEFMRQSPYGQVTQDLGWAKVKNNWEPVDVYLEDDQGAIIAAMSMLLGDTPTDKKFAYASKGPVMDVTDVDLLDRLVDEAVKALDGRAYVLRFDPEVAYSDEFNTTLQDHGYVTRNRNVADAGMHATIQPRLNMVLDLTKFPDAKTTLDLYPSKTKSKIKRPFRDGVEVHSGNSATELDEFFKTYTTMAERHGITHRPIEYFQRMQAAFDADTMRIFVAEREGKLLSTGIALKYGRKIWYMYAGSMDGNTYYAPYAVQSEMIQWALDTNTDLYDLGGIESESTDDSLYVFKHVFVKDAPREYIGEIDKVLDPEVYAELVKD,CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(O)=N[C@@H](CCCCN)C(O)=N[C@H](C)C(O)=N[C@H](C)C(=O)O)C(=O)O,nadp+,6.5262,0.8146603789163736,s^(-1) +fold1_WT_idx002229,kcat,DLKcat,MSAILSTTSKSFLSRGSTRQCQNMQKALFALLNARHYSSASEQTLKERFAEIIPAKAEEIKKFKKEHGKTVIGEVLLEQAYGGMRGIKGLVWEGSVLDPEEGIRFRGRTIPEIQRELPKAEGSTEPLPEALFWLLLTGEIPTDAQVKALSADLAARSEIPEHVIQLLDSLPKDLHPMAQFSIAVTALESESKFAKAYAQGVSKKEYWSYTFEDSLDLLGKLPVIASKIYRNVFKDGKITSTDPNADYGKNLAQLLGYENKDFIDLMRLYLTIHSDHEGGNVSAHTTHLVGSALSSPYLSLAAGLNGLAGPLHGRANQEVLEWLFKLREEVKGDYSKETIEKYLWDTLNAGRVVPGYGHAVLRKTDPRYTAQREFALKHFPDYELFKLVSTIYEVAPGVLTKHGKTKNPWPNVDSHSGVLLQYYGLTEASFYTVLFGVARAIGVLPQLIIDRAVGAPIERPKSFSTEKYKELVKKIESKN,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,nadp+,3.3908,0.5303021744852715,s^(-1) +fold1_MD_idx002230,kcat,DLKcat,MIERYSRPEMSAIWTDENRFQAWLEVEILACEAWAELGVIPKEDVKVMRENASFDINRILEEEKDTRHDVVAFTRAVSESLGEERKWVHYGLTSTDVVDTALSYLLKQANDILLKDLERFVDIIKEKAKEHKYTVMMGRTHGVHAEPTTFGLKLALWHEEMKRNLERFKQAKAGIEVGKISGAVGTYANIDPFVEQYVCEKLGLKAAPISTQTLQRDRHADYMATLALIATSIEKFAVEIRGLQKSETREVEEFFAKGQKGSSAMPHKRNPIGSENMTGMARVIRGYMMTAYENVPLWHERDISHSSAERIILPDATIALNYMLNRFSNIVKNLTVFPENMKRNMDRTLGLIYSQRVLLALIDTGLTREEAYDTVQPKAMEAWEKQVPFRELVEAEEKITSRLSPEKIADCFDYNYHLKNVDLIFERLGLA,O=C(O)C[C@H](Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)C(=O)O,nadp+,0.1239,-0.9069286936239366,s^(-1) +fold1_MD_idx002236,kcat,DLKcat,MIERYSRPEMSAIWTDENRFQAWLEVEILACEAWAELGVIPKEDVKVMRENASFDINRILEDEKRTRHDVVAFTRAVSESLGEERKWVHYGLTSTDVVDTALSYLLKQANDILLKDLERFVDIIKEKAKEHKYTVMMGRTHGVHAEPTTFGLKLALWHEEMKRNLERFKQAKAGIEVGKISGAVGTYANIDPFVEQYVCEKLGLKAAPISTQTLQRDRHADYMATLALIATSIEKFAVEIRGLQKSETREVEEFFAKGQKGSSAMPHKRNPIGSENMTGMARVIRGYMMTAYENVPLWHERDISHSSAERIILPDATIALNYMLNRFSNIVKNLTVFPENMKRNMDRTLGLIYSQRVLLALIDTGLTREEAYDTVQPKAMEAWEKQVPFRELVEAEEKITSRLSPEKIADCFDYNYHLKNVDLIFERLGLA,O=C(O)C[C@H](Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)C(=O)O,isocitrate,0.1768,-0.7525177393229456,s^(-1) +fold1_WT_idx002237,kcat,DLKcat,MADTKAKLTLNGDTAVELDVLKGTLGQDVIDIRTLGSKGVFTFDPGFTSTASCESKITFIDGDEGILLHRGFPIDQLATDSNYLEVCYILLNGEKPTQEQYDEFKTTVTRHTMIHEQITRLFHAFRRDSHPMAVMCGITGALAAFYHDSLDVNNPRHREIAAFRLLSKMPTMAAMCYKYSIGQPFVYPRNDLSYAGNFLNMMFSTPCEPYEVNPILERAMDRILILHADHEQNASTSTVRTAGSSGANPFACIAAGIASLWGPAHGGANEAALKMLEEISSVKHIPEFVRRAKDKNDSFRLMGFGHRVYKNYDPRATVMRETCHEVLKELGTKDDLLEVAMELENIALNDPYFIEKKLYPNVDFYSGIILKAMGIPSSMFTVIFAMARTVGWIAHWSEMHSDGMKIARPRQLYTGYEKRDFKSDIKR,O=C(O)CC(=O)C(=O)O,isocitrate,101.8665,2.0080313846230653,s^(-1) +fold1_WT_idx002240,kcat,DLKcat,MTEPTIHKGLAGVTADVTAISKVNSDTNSLLYRGYPVQELAAKCSFEQVAYLLWNSELPNDSELKAFVNFERSHRKLDENVKGAIDLLSTACHPMDVARTAVSVLGANHARAQDSSPEANLEKAMSLLATFPSVVAYDQRRRRGEELIEPREDLDYSANFLWMTFGEEAAPEVVEAFNVSMILYAEHSFNASTFTARVITSTLADLHSAVTGAIGALKGPLHGGANEAVMHTFEEIGIRKDESLDEAATRSKAWMVDALAQKKKVMGFGHRVYKNGDSRVPTMKSALDAMIKHYDRPEMLGLYNGLEAAMEEAKQIKPNLDYPAGPTYNLMGFDTEMFTPLFIAARITGWTAHIMEQVADNALIRPLSEYNGPEQRQVP,CCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,isocitrate,5.7133,0.7568870290533465,s^(-1) +fold1_MD_idx002247,kcat,DLKcat,MKTIGILGGMGPLATAELFRRIVIKTPAKRDQEHPKVIIFNNPQIPDKTAYILGKGEDPRPQLIWTAKRLEECGADFIIMPCNTAHAFVEDIRKAIKIPIISMIEETAKKVKELGFKKAGLLATTGTIVSGVYEKEFSKYGVEIMTPTEDEQKDVMRGIYEGVKAGNLKLGRELLLKTAKILEERGAECIIAGCTEVSVVLKQDDLKVPLIDPMDVIAEVAVKVALEK,N[C@@H](CC(=O)O)C(=O)O,"adenosine 2',5'-bisphosphate",0.043,-1.3665315444204136,s^(-1) +fold1_MD_idx002248,kcat,DLKcat,MKTIGILGGMGPLATAELFRRIVIKTPAKRDQEHPKVIIFNNPQIPDRTAYILGKGEDPRPQLIWTAKRLEECGADFIIMPCNTAHAFVEDIRKAIKIPIISMIEETAKKVKELGFKKAGLLATTGTIVSGVYEKEFSKYGVEIMTPTEDEQKDVMRGIYEGVLAGNLKLGRELLLKTAKILEERGAECIIAGCTEVSVVLKQDDLKVPLIDPMDVIAEVAVKVALEK,N[C@@H](CC(=O)O)C(=O)O,l-malate,0.0218,-1.6615435063953952,s^(-1) +fold1_WT_idx002250,kcat,DLKcat,MAERVLTRVHSLRERVDATLAAHRNEILLFLSRIESHGKGILKPHELLAEFDAIRQDDKNKLNEHAFEELLKSTQEAIVLPPWVALAIRLRPGVWEYIRVNVNALVVEELSVPEYLQFKEELVDGASNGNFVLELDFEPFTASFPKPTLTKSIGNGVEFLNRHLSAKMFHDKESMTPLLEFLRAHHYKGKTMMLNDRIQNSNTLQNVLRKAEEYLIMLPPETPYFEFEHKFQEIGLEKGWGDTAERVLEMVCMLLDLLEAPDSCTLEKFLGRIPMVFNVVILSPHGYFAQENVLGYPDTGGQVVYILDQVPALEREMLKRIKEQGLDIIPRILIVTRLLPDAVGTTCGQRIEKVYGAEHSHILRVPFRTEKGIVRKWISRFEVWPYMETFIEDVAKEISAELQAKPDLIIGNYSEGNLAASLLAHKLGVTQCTIAHALEKTKYPDSDIYWKKFDEKYHFSSQFTADLIAMNHTDFIITSTFQEIAGSKDTVGQYESHMAFTMPGLYRVVHGINVFDPKFNIVSPGADINLYFSYSETEKRLTAFHPEIDELLYSDVENDEHLCVLKDRTKPILFTMARLDRVKNLTGLVEWYAKNPRLRGLVNLVVVGGDRRKESKDLEEQAEMKKMYELIETHNLNGQFRWISSQMNRVRNGELYRYIADTKGAFVQPAFYEAFGLTVVEAMTCGLPTFATNHGGPAEIIVHGKSGFHIDPYHGEQAADLLADFFEKCKKDPSHWETISMGGLKRIEEKYTWQIYSESLLTLAAVYGFWKHVSKLDRLEIRRYLEMFYALKYRKMAEAVPLAAE,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O,mg2+,9.3279,0.9697838815743532,s^(-1) +fold1_MD_idx002254,kcat,DLKcat,MKTIGILGGMGPLATAELFRRIVIKTPAKRDQEHPKVIIFNNPQIPDRTAYILGKGEDPRPQLIWTAKRLEECGADFIIMPCNTAHAFVEDIRKAIKIPIISMIEETAKKVKELGFKKAGLLATTGTIVSGVYEKEFSKYGVEIMTPTEDEQKDVMRGIYEGVLAGNLKLGRELLLKTAKILEERGAECIIAGCTEVSVVLKQDDLKVPLIDPMDVIAEVAVKVALEK,N[C@H](CC(=O)O)C(=O)O,d-apionate,0.0218,-1.6615435063953952,s^(-1) +fold1_WT_idx002258,kcat,DLKcat,MKKTFKLILVLMLSLTLVFGLTAPIQAASDTAVSNVVNYSTDVIYQIVTDRFVDGNTSNNPTGDLYDPTHTSLKKYFGGDWQGIINKINDGYLTGMGVTAIWISQPVENIYAVLPDSTFGGSTSYHGYWARDFKRTNPYFGSFTDFQNLINTAHAHNIKVIIDFAPNHTSPASETDPTYAENGRLYDNGTLLGGYTNDTNGYFHHYGGTDFSSYEDGIYRNLFDLADLNQQNSTIDSYLKSAIKVWLDMGIDGIRLDAVKHMPFGWQKNFMDSILSYRPVFTFGEWFLGTNEIDVNNTYFANESGMSLLDFRFSQKVRQVFRDNTDTMYGLDSMIQSTASDYNFINDMVTFIDNHDMDRFYNGGSTRPVEQALAFTLTSRGVPAIYYGTEQYMTGNGDPYNRAMMTSFNTSTTAYNVIKKLAPLRKSNPAIAYGTTQQRWINNDVYIYERKFGNNVALVAINRNLSTSYNITGLYTALPAGTYTDVLGGLLNGNSISVASDGSVTPFTLSAGEVAVWQYVSSSNSPLIGHVGPTMTKAGQTITIDGRGFGTTSGQVLFGSTAGTIVSWDDTEVKVKVPSVTPGKYNISLKTSSGATSNTYNNINILTGNQICVRFVVNNASTVYGENVYLTGNVAELGNWDTSKAIGPMFNQVVYQYPTWYYDVSVPAGTTIQFKFIKKNGNTITWEGGSNHTYTVPSSSTGTVIVNWQQ,C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O,nadp+,281.7704,2.449895368504153,s^(-1) 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+++ b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold1_test/predictions/realkcat_standardized.csv @@ -0,0 +1,442 @@ +pair_id,parameter,model_name,sequence,smiles,substrate_name,pred_bin,prob_class_0,prob_class_1,prob_class_2,prob_class_3,prob_class_4,prob_class_5,prob_class_6,prob_class_7 +fold1_WT_idx000016,kcat,RealKcat,MANQVIRCKAAVAWEAGKPLSIEEIEVAPPQAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKPILHFMGTSTFSEYTVVADISVAKIDPSAPLDKVCLLGCGISTGYGAAVNTAKVEPGSTCAVFGLGGVGLAVIMGCKVAGASRIIGIDINKDKFAKAKEFGATECINPQDFSKSIQEVLIEMTDGGVDFSFECIGNVKVMRSALEAAHKGWGVSVVVGVAASGEEISTRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTGNLSFDQINKAFDLMHSGNSIRTVLKM,CC=CCO,nad+,4,0.0201422,0.03376968,0.038149588,0.16872586,0.6143043,0.07738745,0.028907487,0.018613419 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+fold1_MD_idx000074,kcat,RealKcat,MLRIAKEALTFDDVLLVPAHSTVLPNTADLSTQLTKTIRLNIPMLSAAMATVTEARLAIALAQEGGIGFIHKNMSIERQAEEVRRVKKHESGVVTDPQTVLPTTTLREVKELTERNGFAGYPVVTEENELVGIITGRDVRFVTDLNQPVSVYMTPKERLVTVREGEAREVVLAKMHEKRVEKALVVDDEFHLIGMITVKDFQKAERKPNACKDEQGRLRVGAAVGAGAGNEERVDALVAAGVDVLLIDSSHGHSEGVLQRIRETRAKYPDLQIIGGNVATAAGARALAEAGCSAVKVGIGPGSICTTRIVTGVGVPQITAVADAVEALEGTGIPVIADGGIRFSGDIAKAIAAGASAVMVGSMLAGTEESPGEIELYQGRSYKSYRGMGSLGAMSKGSSDRYFQSDNAADKLVPEGIEGRVAYKGRLKEIIHQQMGGLRSCMGLTGCGTIDELRTKAEFVRISGAGIQESHVHDVTITKESPNYRLGS,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,nadh,4,0.054652262,0.03818896,0.05058395,0.057326436,0.44442466,0.28730726,0.041985538,0.025530897 +fold1_WT_idx000076,kcat,RealKcat,MSTAGKVIKCKAAVLWEEKKPFSIEEVEVAPPKAHEVRIKMVATGICRSDDHVVSGTLVTPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFTPQCGKCRVCKHPEGNFCLKNDLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVTALSCCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGAIFGGFKSKDSVPKLVADFMAKKFALDPLITHVLPFEKINEGFDLLRSGESIRTILTF,CCO,ethanol,4,0.01928922,0.03234411,0.03648463,0.10687847,0.593698,0.15036522,0.046968166,0.0139721865 +fold1_MD_idx000077,kcat,RealKcat,MLRIAKEALTFDDVLLVPAHSTVLPNTADLSTQLTKTIRLNIPMLSAAMDTVTEARLAIALAQEGGIGFIHKNMSIERQAEEVRRVKKHESGVVTDPQTVLPTTTLREVKELTERNGFAGYPVVTEENELVGIITGRDVRFVTDLNQPVSVYMTPKERLVTVREGEAREVVLAKMHEKRVEKALVVDDEFHLIGMITVKDFQKAERKPNACKDEQGRLRVGAAVGAGAGNEERVDALVAAGVDVLLIDSSHGHSEGVLQRIRETRAKYPDLQIIGGNVATAAGARALAEAGCSAVKVGIGPGSICTTRIVTGVGVPQITAVADAVEALEGTGIPVIADGGIRFSGDIAKAIAAGASAVMVGSMLAGTEASPGEIELYQGRSYKSYRGMGSLGAMSKGSSDRYFQSDNAADKLVPEGIEGRVAYKGRLKEIIHQQMGGLRSCMGLTGCGTIDELRTKAEFVRISGAGIQESHVHDVTITKESPNYRLGS,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,ethanol,4,0.044003945,0.035946514,0.04634895,0.05134438,0.48043686,0.28298306,0.035485126,0.02345117 +fold1_MD_idx000081,kcat,RealKcat,MLRIAKEALTFDDVLLVPAHSTVLPNTADLSTQLTKTIRLNIPMLSAAMDTVTEARLAIALAQEGGIGFIHKNMSIERQAEEVRRVKKHESGVVTDPQTVLPTTTLREVKELTERNGFAGYPVVTEENELVGIITGRDVRFVTDLNQPVSVYMTPKERLVTVREGEAREVVLAKMHEKRVEKALVVDDEFHLIGMITVKAFQKAERKPNACKDEQGRLRVGAAVGAGAGNEERVDALVAAGVDVLLIDSSHGHSEGVLQRIRETRAKYPDLQIIGGNVATAAGARALAEAGCSAVKVGIGPGSICTTRIVTGVGVPQITAVADAVEALEGTGIPVIADGGIRFSGDIAKAIAAGASAVMVGSMLAGTEESPGEIELYQGRSYKSYRGMGSLGAMSKGSSDRYFQSDNAADKLVPEGIEGRVAYKGRLKEIIHQQMGGLRSCMGLTGCGTIDELRTKAEFVRISGAGIQESHVHDVTITKESPNYRLGS,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,ethanol,4,0.049442474,0.03736952,0.05164129,0.053640485,0.47525218,0.26822248,0.038060397,0.026371133 +fold1_WT_idx000081,kcat,RealKcat,MSTAGKVIKCKAAVLWEEKKPFSIEEVEVAPPKAHEVRIKMVATGICRSDDHVVSGTLVTPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFTPQCGKCRVCKHPEGNFCLKNDLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVTALSCCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGAIFGGFKSKDSVPKLVADFMAKKFALDPLITHVLPFEKINEGFDLLRSGESIRTILTF,CCCCCCO,ethanol,4,0.018889127,0.038116116,0.04476101,0.09694371,0.58744085,0.16126093,0.037644017,0.014944239 +fold1_WT_idx000090,kcat,RealKcat,MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAVGICGTDDHVVSGTMVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLAIPQCGKCRICKNPESNYCLKNDVSNPQGTLQDGTSRFTCRRKPIHHFLGISTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAIMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSMNPMLLLTGRTWKGAILGGFKSKECVPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTILMF,OC1CCCCC1,nad+,4,0.01891908,0.038708378,0.035422895,0.11022852,0.7399403,0.033330213,0.014128694,0.009322 +fold1_MD_idx000099,kcat,RealKcat,MDLSAASHRIPLSDGNSIPIIGLGTYSEPKSTPKGACATSVKVAIDTGYRHIDGAYIYQNEHEVGEAIREKIAEGKVRREDIFYCGKLWATNHVPEMVRPTLERTLRVLQLDYVDLYIIHVPMAFKPGDEIYPRDENGKWLYHKSNLCATWEAMEACKDAGLVKSLGVSNFNRRQLELILNKPGLKHKPVSNQVECHPYFTQPKLLKFCQQHDIVITAYSPLGTSRNPIWVNVSSPPLLKDALLNSLGKRYNKTAAQIVLRFNIQRGVVVIPKSFNLERIKENFQIFDFSLTEEEMKDIEALNKNVRFVELLMWRDHPEYPFHDEY,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,(r)-2-butanol,2,0.09288086,0.13139355,0.38042042,0.2949893,0.048614766,0.023459326,0.014281073,0.013960752 +fold1_WT_idx000102,kcat,RealKcat,MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAAGICRSDEHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRICKNPESNYCLKNDLGNPRGTLQDGTRRFTCSGKPIHHFVGVSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSINPMLLLTGRTWKGAIFGGFKSKESVPKLVADFMAKKFSLDALITNILPFEKINEGFDLLRSGKSIRTVLTF,C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12,1-hexanol,4,0.032261927,0.057367474,0.17948234,0.16525817,0.38665918,0.11468662,0.04641763,0.01786662 +fold1_MD_idx000107,kcat,RealKcat,MDSISLRVALNDGNFIPVLGFGTTVPEKVAKDEVIKATKIAIDNGFRHFDSAYLYEVEEEVGQAIRSKIEDGTVKREDIFYTSKLWSTFHRPELVRTCLEKTLKSTQLDYVDLYIIHFPMALQPGDIFFPRDEHGKLLFETVDICDTWEAMEKCKDAGLAKSIGVSNFNCRQLERILNKPGLKYKPVCNQVECHLYLNQSKMLDYCKSKDIILVSYCTLGSSRDKTWVDQKSPVLLDDPVLCAIAKKYKQTPALVALRYQLQRGVVPLIRSFNAKRIKELTQVFEFQLASEDMKALDGLNRNFRYNNAKAFDDHPNHPFTDE,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,nad+,3,0.041565455,0.22963972,0.11350191,0.29474983,0.2776046,0.016814845,0.013261143,0.0128625035 +fold1_WT_idx000111,kcat,RealKcat,MDLTNKNVIFVAALGGIGLDTSRELVKRNLKNFVILDRVENPTALAELKAINPKVNITFHTYDVTVPVAESKKLLKKIFDQLKTVDILINGAGILDDHQIERTIAINFTGLVNTTTAILDFWDKRKGGPGGIIANICSVTGFNAIHQVPVYSASKAAVVSFTNSLAKLAPITGVTAYSINPGITRTPLVHTFNSWLDVEPRVAELLLSHPTQTSEQCGQNFVKAIEANKNGAIWKLDLGTLEAIEWTKHWDSHI,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,nad+,4,0.020041611,0.029557016,0.036325105,0.03507354,0.8326193,0.025032336,0.0126588,0.008692212 +fold1_MD_idx000119,kcat,RealKcat,MDSISLRVALNDGNFIPVLGFGTTVPEKVAKDEVIKATKIAIDNGFRHFDSAYLYEVEEEVGQAIRSKIEDGTVKREDIFYTSKLWSTFHRPELVRTCLEKTLKSTQLDYVDLYIIHFPMALQPGDIFFPRDEHGKLLFETVDICDTWEAMEKCKDAGLAKSIGVSNFNCRQLERILNKPGLKYKPVCNQVECHLYLNQSKMLDYCKSKDIILVSYATLGSSRDKTWVDQKSPVLLDDPVLCAIAKKYKQTPALVALRYQLQRGVVPLIRSFNAKRIKELTQVFEFQLASEDMKALDGLNRNFRYNNAKYFDDHPNHPFTDE,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,nad+,3,0.040693026,0.12399024,0.09517814,0.3828914,0.31077126,0.0175089,0.014737531,0.014229545 +fold1_MD_idx000120,kcat,RealKcat,MDSISLRVALNDGNFIPVLGFGTTVPEKVAKDEVIKATKIAIDNGFRHFDSAYLYEVEEEVGQAIRSKIEDGTVKREDIFYTSKLWSTFHRPELVRTCLEKTLKSTQLDYVDLYIIHFPMALQPGDIFFPRDEHGKLLFETVDICDTWEAMEKCKDAGLAKSIGVSNFNCRQLERILNKPGLKYKPVCNQVECHLYLNQSKMLDYCKSKDIILVSYCTLGSSRDKTWVDQKSPVLLDDPVLAAIAKKYKQTPALVALRYQLQRGVVPLIRSFNAKRIKELTQVFEFQLASEDMKALDGLNRNFRYNNAKYFDDHPNHPFTDE,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,nad+,3,0.05589099,0.25484443,0.1258399,0.27824888,0.24029188,0.01736679,0.01397305,0.013544047 +fold1_MD_idx000127,kcat,RealKcat,MAGRWNLEGCTALVTGGSRGIGYGIVEELASLGASVYTCSRNQKELNDCLTQWRSKGFKVEASVCDLSSRSERQELMNTVANHFHGKLNILVNNAGIVIHKEAKDYTVEDYSLIMSINFEAAYHLSVLAHPFLKASERGNVVFISSVSGALAVPYEAVYGATKGAMDQLTRCLAFEWAKDNIRVNGVGPGVIATSLVEMTIQDPEQKENLNKLIDRCALRRMGEPKELAAMVAFLCFPAASYVTGQIIYVDGGLMANCGF,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,nad+,4,0.038960338,0.04234597,0.06384017,0.12957647,0.47583827,0.21358925,0.021679664,0.014169827 +fold1_MD_idx000131,kcat,RealKcat,MAGRWNLEGCTALVTGGSRGIGYGIVEELASLGASVYTCSRNQKELNDCLTQWRSKGFKVEASVCDLSSRSERQELMNTVANHFHGKLNILVNNAGIVIYKEAKDYTVEDYSLIMSINFEAAYHLSVLAHPFLKASERGNVVFISSVAGALAVPYVAVYGATKGAMDQLTRCLAFEWAKDNIRVNGVGPGVIATSLVEMTIQDPEQKENLNKLIDRCALRRMGEPKELAAMVAFLCFPAASYVTGQIIYVDGGLMANCGF,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,nad+,4,0.035184566,0.04213705,0.057187777,0.11890041,0.54411393,0.16655517,0.022400755,0.01352032 +fold1_MD_idx000142,kcat,RealKcat,AASSTNARLTNPPRLLSKPRLSPTSVANLRFPAADFSTRFFADSSSPRLRSVPFPVVFSDQRRRRSMEPSNVYVASNSTEMEIGSHDIVKNPSLICAPVMADSIDKMVIETSKAHELGADLVEIRLDWLKDFNPLEDLKTIIKKSPLPTLFTYRPKWEGGQYEGDENERRDVLRLAMELGADYIDVELQVASEFIKSIDGKKPGKFKVIVSSHNYQNTPSVEDLDGLVARIQQTGADIVKIATTAVDIADVARMFHITSKAQVPTIGLVMGERGLMSRILCSKFGGYLTFGTLDSSKVSAPGQPTIKDLLDLYNFRRIGPDTKVYGIIGKPVSHSKSPIVHNQAFKSVDFNGVYVHLLVDNLVSFLQAYSSSDFAGFSCTIPHKEAALQCCDEVDPLAKSIGAVNTILRRKSDGKLLGYNTDCIGSISAIEDGLRSSGDPSSVPSSSSPLASKTVVVIGAGGAGKALAYGAKEKGAKVVIANRTYERALELAEAIGGKALSLTDLDNYHPEDGMVLANTTSMGMQPNVEETPISKDALKHYALVFDAVATPRITRLLREAEESGAITVSGSEMFVRQAYEQFEIFTGLPAPKELYWQIMSKY,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,nad+,2,0.041962385,0.08140159,0.33573368,0.051669806,0.23082477,0.1249859,0.11016017,0.023261648 +fold1_WT_idx000145,kcat,RealKcat,MANEVIKCKAAVAWEAGKPLSIEEIEVAPPKAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKTILHYMGTSTFSEYTVVADISVAKIDPLAPLDKVCLLGCGISTGYGAAVNTAKLEPGSVCAVFGLGGVGLAVIMGCKVAGASRIIGVDINKDKFARAKEFGATECINPQDFSKPIQEVLIEMTDGGVDYSFECIGNVKVMRAALEACHKGWGVSVVVGVAASGEEIATRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTHNLSFDEINKAFELMHSGKSIRTVVKI,CCCCCCO,nad+,4,0.014062711,0.020727284,0.02609487,0.20930342,0.62788665,0.069810934,0.017174773,0.01493939 +fold1_MD_idx000145,kcat,RealKcat,MKQLTILGSTGSIGCSTLDVVRHNPEHFRVVALVAGKNVTRMVEQCLEFSPRYAVMDDEASAKLLKTMLQQQGSRTEVLSGQQAACDMAALEDVDQVMAAIVGAAGLLPTLAAIRAGKTILLANKESLVTCGRLFMDAVKQSKAQLLPVDSEHNAIFQSLPQPIQHNLGYADLEQNGVVSILLTGSGGPFRETPLRDLATMTPDQACRQPNWSMGRKISVDSATMMNKGLEYIEARWLFNASASQMEVLIHPQSVIHSMVRYQDGSVLAQLGEPDMRTPIAHTMAWPNRVNSGVKPLDFCKLSALTFAAPDYDRYPCLKLAMEAFEQGQAATTALNAANEITVAAFLAQQIRFTDIAALNLSVLEKMDMREPQCVDDVLSVDANAREVARKEVMRLAS,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,nad+,4,0.050074145,0.040540326,0.11606686,0.2537806,0.26794532,0.18038704,0.055303108,0.035902604 +fold1_MD_idx000149,kcat,RealKcat,MKIIAYAVRDDERPFFDTWMKENPDVEVKLVPELLTEDNVDLAKGFDGADVYQQKDYTAEVLNKLADEGVKNISLRNVGVDNLDVPTVKARGLNISNVPAYSPNAIAELSVTQLMQLLRQTPLFNKKLAKQDFRWAPDIAKELNTMTVGVIGTGRIGRAAIDIFKGFGAKVIGYDVYRNAELEKEGMYVDTLDELYAQADVITLHVPALKDNYHMLNADAFSKMKDGAYILNFAKGTLIDSEDLIKALDSGKVAGAALDTYEYETKIFNKDLEGQTIDDKVFMNLFNRDNVLITPHTAFYTETAVHNMVHVSMNSNKQFIETGKADTQVKFD,O=C([O-])C(=O)CO,nad+,7,0.03799986,0.02642343,0.16418137,0.042689,0.06708832,0.1348541,0.08966681,0.43709716 +fold1_MD_idx000156,kcat,RealKcat,MDVTAKYELIGLMAYPIRHSLSPEMQNKALEKAGLPFTYMAFEVDNDSFPGAIEGLKALKMRGTGVAMPNKQLACEYVDELTPAAKLVGAINTIVNDDGYLRGYNTDGTGHIRAIKESGFDIKGKTMVLLGAGGASTAIGAQGAIEGLKEIKLFNRRDEFFDKALAFAQRVNENTDCVVTVTDLADQQAFAEALASADILTNGTKVGMKPLENESLVNDISLLHPGLLVTECVYNPHMTKLLQQAQQAGCKTIDGYGMLLWQGAEQFTLWTGKDFPLEYVKQVMGFGA,O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1,nad+,7,0.010181284,0.012057572,0.016372899,0.10746397,0.01730394,0.016300503,0.014434609,0.80588526 +fold1_MD_idx000159,kcat,RealKcat,MDVTAKYELIGLMAYPIRHSLSPEMQNKALEKAGLPFTYMAFEVDNDSFPGAIEGLKALKMRGTGVSMPNKQLACEYVDELTPAAKLVGAINTIVNDDGYLRGYNTDGTGHIRAIKESGFDIKGKTMVLLGAGGASTAIGAQGAIEGLKEIKLFNRRDEFFDKALAFAQRVNENTDCVVTVTDLADQQAFAEALASADILTNGTKVGMKPLENESLVNDISLLHPGLLVTECVYNPHMTKLLQQAQQAGCKTIDGYGMLLWAGAEQFTLWTGKDFPLEYVKQVMGFGA,O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1,nad+,7,0.010411672,0.012331801,0.016589893,0.08148013,0.017490765,0.016094897,0.016570864,0.82903 +fold1_WT_idx000160,kcat,RealKcat,MLYANPNTESSPVGFRKKYDNFI,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,nad+,4,0.035706114,0.04169228,0.04725517,0.06162451,0.6414566,0.09060831,0.054386176,0.027270766 +fold1_WT_idx000161,kcat,RealKcat,MSIPETQKGVIFYESHGKLEYKDIPVPKPKANELLINVKYSGVCHTDLHAWHGDWPLPVKLPLVGGHEGAGVVVGMGENVKGWKIGDYAGIKWLNGSCMACEYCELGNESNCPHADLSGYTHDGSFQQYATADAVQAAHIPQGTDLAQVAPILCAGITVYKALKSANLMAGHWVAISGAAGGLGSLAVQYAKAMGYRVLGIDGGEGKEELFRSIGGEVFIDFTKEKDIVGAVLKATDGGAHGVINVSVSEAAIEASTRYVRANGTTVLVGMPAGAKCCSDVFNQVVKSISIVGSYVGNRADTREALDFFARGLVKSPIKVVGLSTLPEIYEKMEKGQIVGRYVVDTSK,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,nad+,6,0.02896596,0.03656218,0.07062244,0.077306315,0.10460416,0.13477647,0.46377477,0.08338764 +fold1_WT_idx000171,kcat,RealKcat,MELFLAGRRVLVTGAGKGIGRGTVQALHATGARVVAVSRTQADLDSLVRECPGIEPVCVDLGDWEATERALGSVGPVDLLVNNAAVALLQPFLEVTKEAFDRSFEVNLRAVIQVSQIVARGLIARGVPGAIVNVSSQCSQRAVTNHSVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTSMGQATWSDPHKAKTMLNRIPLGKFAEVEHVVNAILFLLSDRSGMTTGSTLPVEGGFWAC,CCC(=O)C(C)=O,nad+,4,0.02298285,0.03022133,0.1826568,0.15155056,0.56080604,0.02347115,0.014632517,0.013678777 +fold1_WT_idx000173,kcat,RealKcat,MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAHVVAVSRTQADLDSLVSECPGVETVCVDLADWEATEQALSSVGPVDLLVNNAAVALLQPFLEVTKEAFDMSFNVNLRAVIQVSQIVARGMIARGAPGAIVNVSSQASQRALANHSVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTSMGRTNWSDPHKAKVMLDRIPLGKFAEVENVVDAILFLLSHRSNMTTGSTLPVDGGFLVT,CCCC(=O)C(C)=O,nad+,4,0.025894878,0.032022364,0.038234852,0.037812497,0.50920725,0.3270046,0.015754024,0.014069451 +fold1_MD_idx000179,kcat,RealKcat,MLSRLRVVSTTCTLACRHLHIKEKGKPLMLNPRTNKGMAFTLQERQMLGLQGLLPPKIETQDIQALRFHRNLKKMTSPLEKYIYIMGIQERNEKLFYRILQDDIESLMPIVYTPTVGLACSQYGHIFRRPKGLFISISDRGHVRSIVDNWPENHVKAVVVTDGERILGLGDLGVYGMGIPVGKLCLYTACAGIRPDRCLPVCIDVGTDNIALLKDPFYMGLYQKRDRTQQYDDLIDEFMKAITDRYGRNTLIQFEDFGAHNAFRFLRKYREKYCTFNDDIQGTAAVALAGLLAAQKVISKPISEHKILFLGAGEAALGIANLIVMSMVENGLSEQEAQKKIWMFDKYGLLVKGRKAKIDSYQEPFTHSAPESIPDTFEDAVNILKPSTIIGVAGAGRLFTPDVIRAMASINERPVIFALSNPTAQAECTAEEAYTLTEGRCLFASGSPFGPVKLTDGRVFTPGQGNNVYIFPGVALAVILCNTRHISDSVFLEAAKALTSQLTDEELAQGRLYPPLANIQEVSINIAIKVTEYLYANKMAFRYPEPEDKAKYVKERTWRSEYDSLLPDVYEWPESASSPPVITE,O=C([O-])C[C@H](O)C(=O)[O-],nad+,5,0.026576387,0.05512344,0.035894863,0.0451712,0.10932273,0.49679145,0.21482101,0.016298851 +fold1_MD_idx000192,kcat,RealKcat,MLSRLRVVSTTCTLACRHLHIKEKGKPLMLNPRTNKGMAFTLQERQMLGLQGLLPPKIETQDIQALRFHRNLKKMTSPLEKYIYIMGIQERNEKLFYRILQDDIESLMPIVYTPTVGLACSQYGHIFRRPKGLFISISDRGHVRSIVDNWPENHVKAVVVTDGERILGLGDLGVYGMGIPVGKLCLYTACAGIRPDRCLPVCIDVGTDNIALLKDPFYMGLYQKRDRTQQYDDLIDEFMKAITDRYGRNTLIQFEDFGNHNAFRFLRKYREKYCTFNDDIQGTAAVALAGLLAAQKVISKPISEHKILFLGAGEAALGIANLIVMSMVENGLSEQEAQKKIWMFDKYGLLVKGRKAKIDSYQEPFTHSAPESIPDTFEDAVNILKPSTIIGVAGAGRLFTPDVIRAMASINERPVIFALSNPTAQAECTAEEAYTLTEGRCLFASGSPFGPVKLTDGRVFTPGQGNNVYIFPGVALAVILCNTRHISDSVFLEAAKALTSQLTDEELAQGRLYPPLANIQEVSINIAIKVTEYLYANKMAFAYPEPEDKAKYVKERTWRSEYDSLLPDVYEWPESASSPPVITE,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,nad+,5,0.020542117,0.023528868,0.05902402,0.037269443,0.08487863,0.66993415,0.09505761,0.009765236 +fold1_WT_idx000202,kcat,RealKcat,MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT,O=C(CO)CO,nad+,4,0.03017369,0.03848664,0.063995995,0.033734836,0.7072018,0.09582827,0.016690748,0.013888017 +fold1_MD_idx000215,kcat,RealKcat,MLSTRTAAVAASASPASPWKLGGRSEGGASCDGCRTYRNTLRRRAAPAKVRALPPRRVDAVAMVSNAETETEKEQEEAAAASEELPVMPWATSVASGYTLLRDPHHNKGLAFTEEERDGHYLRGLLPPAVLSQELQIKKFMNTLRQYQTPLQRYIAMMNLQETDERLFYKLLIDNVVELLPFVYTPTVGEACQKYGSIFGRPQGLYVSLKDKGKVLEVLRNWPHRNIQVICVTDGELILGLGDLGCQGMGIPVGKLALYTALGGVDPSVCLPITIDVGTNNEFLLNDEFYIGLRQKRATGEEYDELIEEFMSAVKQFYGEKVLIQFEDFANHNAFDLLEKYSKSHLVFNDDIQGTASVVLAGLLAALKMVGGTLAEQTYLFLGAGEAGTGIAELIALEISKQTNAPIEECRKKVWLVDSKGLIVDSRKGSLQPFKKPWAHEHEPLKTLYDAVQSIKPTVLIGTSGVGRTFTKEIIEAMSSFNERPIIFSLSNPTSHSECTAEQAYTWSQGRSIFASGSPFAPVEYEGKTFVPGQSNNAYIFPGLGLGLVISGAVRVHEDMLLAASKALADQATQDNFEKGSIFPPFTSIRKISAHIAAAVAGKAYELGLATRLPPPSDLVKYAENCMYTPVYRNYR,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,all-trans-retinal,4,0.1478562,0.05437748,0.05511891,0.05532818,0.31034246,0.16364911,0.19306336,0.020264305 +fold1_WT_idx000219,kcat,RealKcat,MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT,O=C[C@@H](O)[C@H](O)CO,9-cis-retinal,5,0.010970667,0.020158784,0.025394967,0.020033915,0.058322903,0.8494106,0.008817021,0.0068911654 +fold1_WT_idx000229,kcat,RealKcat,MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT,O=C(CO)[C@H](O)[C@H](O)CO,nadh,5,0.013231329,0.019831957,0.024901893,0.017537544,0.37785992,0.5307362,0.0089050885,0.006996107 +fold1_MD_idx000231,kcat,RealKcat,MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPDIAGQDKANPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTKDFESLMDGAKLLKCSEFGDAIIENM,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,nadh,4,0.01977255,0.029657545,0.02952106,0.14192444,0.5086092,0.19228096,0.05550166,0.022732647 +fold1_MD_idx000234,kcat,RealKcat,MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPDIAGQDKANPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTGDFEGLMDGAKLLKCSEFGDAIIENM,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,ethanol,4,0.021411814,0.03206243,0.032045297,0.14999747,0.46949577,0.21023735,0.06148405,0.023265775 +fold1_MD_idx000235,kcat,RealKcat,MAKIKVEGTVVELDGDEMTRVIWKDIKDRLILPYLDVNLDYYDLGIEHRDETDDQVTIDAAHAIQKHHVGVKCATITPDEARVKEFGLKKMWKSPNGTIRNILGGTIFREPIVMSNVPRLVPGWTKPIVVARHAFGDQYKATDFKVPGAGQLTVTFTPDDGSEPIQHVVYNYGEDGGVAQVQYNVNDSIRGFARACFNYGLMRHYPVYLSTKNTILKAYDGQFKDIFAEVFETEYKDRYAEAGLTYEHRLIDDMVASSLKWHGGYIWACKNYDGDVQSDSVAQGFGSLGLMTSVLMTPDGQTVEAEAAHGTVTDHYRRWQKGEKTSTNPIASIFAWTGGLKHRADLDGTPEVRHFAKTLEKVIVDTVEGGQMTKDLAMLIGPDEPWLDTDGFMNALDENLAKALAE,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,nad+,3,0.025686055,0.02479548,0.06483837,0.44733015,0.16660565,0.19755876,0.049121395,0.024064073 +fold1_WT_idx000237,kcat,RealKcat,MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAQVVAVSRTREDLDSLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVATLQPFLEVTKEACDTSFNVNFRAVVQVSQIVARGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTPMGRANWSDPHKAKVMLDRIPLGKFAEVENVVDTILFLLSNRSSMTTGSALPVDGGFLAT,O=C(CO)[C@H](O)[C@@H](O)CO,ethanol,5,0.010572402,0.017663253,0.01726951,0.022891667,0.13443667,0.78273624,0.007661432,0.0067687356 +fold1_MD_idx000237,kcat,RealKcat,MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHMGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM,O=C(O)CC(C(=O)O)C(O)C(=O)O,ethanol,3,0.02077147,0.08566048,0.038121562,0.53885984,0.10619713,0.14549614,0.039167,0.025726339 +fold1_MD_idx000240,kcat,RealKcat,MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIFAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM,O=C(O)CC[C@@H](O)C(=O)O,ethanol,1,0.02661146,0.3051179,0.04333446,0.23295914,0.163083,0.15865476,0.03988645,0.030352807 +fold1_WT_idx000242,kcat,RealKcat,MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,ethanol,5,0.018646024,0.027684344,0.033565357,0.027443381,0.19273876,0.6815026,0.010825879,0.007593688 +fold1_WT_idx000244,kcat,RealKcat,MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVALLQPFLEVTKEACDTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT,OC[C@@H](O)C(O)[C@@H](O)CO,ethanol,5,0.016977923,0.019222273,0.025435507,0.035796046,0.3307298,0.54825836,0.013096417,0.010483616 +fold1_MD_idx000246,kcat,RealKcat,MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFCENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM,O=C(O)CCC(=O)C(=O)O,ethanol,3,0.017532423,0.07623265,0.029619968,0.56190234,0.16610676,0.08838763,0.03776881,0.022449465 +fold1_MD_idx000250,kcat,RealKcat,MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGRQAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,ethanol,5,0.01271715,0.012925939,0.027923122,0.17332123,0.2670924,0.453377,0.040726755,0.0119164195 +fold1_MD_idx000257,kcat,RealKcat,MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIQNILGGTVFREAIICKNIPRLVSGWVKPIIIGRHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL,O=C(O)CCC(=O)C(=O)O,ethanol,3,0.023349458,0.027046986,0.0739804,0.50286454,0.14394237,0.070840195,0.13361226,0.02436378 +fold1_MD_idx000260,kcat,RealKcat,MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGGHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL,O=C(O)CCC(=O)C(=O)O,ethanol,3,0.0152721265,0.019633068,0.044396877,0.6749853,0.085867904,0.042789362,0.09815963,0.018895753 +fold1_WT_idx000266,kcat,RealKcat,MWLYLAVFVGLYYLLHWYRERQVLSHLRDKYVFITGCDSGFGKLLARQLDARGLRVLAACLTEKGAEQLRGQTSDRLETVTLDVTKTESVAAAAQWVKECVRDKGLWGLVNNAGISLPTAPNELLTKQDFVTILDVNLLGVIDVTLSLLPLVRRARGRVVNVSSVMGRVSLFGGGYCISKYGVEAFSDSLRRELSYFGVKVAMIEPGYFKTAVTSKERFLKSFLEIWDRSSPEVKEAYGEKFVADYKKSAEQMEQKCTQDLSLVTNCMEHALIACHPRTRYSAGWDAKLLYLPMSYMPTFLVDAIMYWVSPSPAKAL,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,ethanol,2,0.11431237,0.05778775,0.62068504,0.07700006,0.06162913,0.038983755,0.016260881,0.013340997 +fold1_WT_idx000272,kcat,RealKcat,MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEATKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAVEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,ethanol,3,0.016544543,0.15639676,0.22612026,0.5472416,0.019111697,0.012641984,0.011342684,0.010600435 +fold1_WT_idx000277,kcat,RealKcat,MSPSAVDDAPKATGAAISVKPNIGVFTNPKHDLWISEAEPSADAVKSGADLKPGEVTIAVRSTGICGSDVHFWHAGCIGPMIVEGDHILGHESAGEVIAVHPTVSSLQIGDRVAIEPNIICNACEPCLTGRYNGCEKVEFLSTPPVPGLLRRYVNHPAVWCHKIGNMSWENGALLEPLSVALAGMQRAKVQLGDPVLVCGAGPIGLVSMLCAAAAGACPLVITDISESRLAFAKEICPRVTTHRIEIGKSAEETAKSIVSSFGGVEPAVTLECTGVESSIAAAIWASKFGGKVFVIGVGKNEISIPFMRASVREVDIQLQYRYSNTWPRAIRLIESGVIDLSKFVTHRFPLEDAVKAFETSADPKSGAIKVMIQSLD,OCC1(O)OC[C@@H](O)[C@@H](O)[C@H]1O,1-octanol,3,0.03304735,0.07953389,0.10227016,0.25972363,0.13998531,0.2263295,0.11284728,0.046262827 +fold1_WT_idx000280,kcat,RealKcat,MNILLFGKTGQVGWELQRSLAPVGNLIALDVHSKEFCGDFSNPKGVAETVRKLRPDVIVNAAAHTAVDKAESEPELAQLLNATSVEAIAKAANETGAWVVHYSTDYVFPGTGDIPWQETDATSPLNVYGKTKLAGEKALQDNCPKHLIFRTSWVYAGKGNNFAKTMLRLAKERQTLSVINDQYGAPTGAELLADCTAHAIRVALNKPEVAGLYHLVAGGTTTWHDYAALVFDEARKAGITLALTELNAVPTSAYPTPASRPGNSRLNTEKFQRNFDLILPQWELGVKRMLTEMFTTTTI,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,1-octanol,5,0.019883564,0.02225975,0.098104075,0.06359564,0.05991079,0.65017235,0.054978926,0.031094924 +fold1_MD_idx000285,kcat,RealKcat,MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRLLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,1-octanol,4,0.02140401,0.045394983,0.03039665,0.28885788,0.4228043,0.12385211,0.048485015,0.018805055 +fold1_MD_idx000290,kcat,RealKcat,MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRNLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,1-octanol,4,0.018732477,0.03686998,0.029658068,0.13743535,0.62244046,0.098807275,0.039300818,0.016755594 +fold1_MD_idx000296,kcat,RealKcat,MQFNVAIMTKRTFGVIGLAVMGENLALNVESRGFPIAVFNRTPNKTEKFMAERAVGKDIKAAYTVEEFVQLLERPRKILVMVKAGGPVDAVINELKPLLEEGDMIIDGGNSLYEDTERRTKDLEATGLGFVGMGVSGGEEGALLGPSLMPGGTPAAYKELEPILTKIAAQVEDPDNPACVTFIGPGGAGHYVKMVHNGIEYGDMQLIAEAYDILKNGLGLSNEQLHEVFGQWNQTDELNSFLIEISTDIFAKKDPETGGHLIDYILDAAGQKGTGRWTVMSGLELGVPIPTIYAAVNARVMSSLKEERVAASGQLSGPSKTFSGDVEAWIPKVRDALYCSKMCSYAQGMALIAKASQEFGYDVNLPEIARIWKGGCIIRAGFLDKIKKAFKDNPQLPNLLLAPEFKQSILDRQGPWREVLMLANEMGIAVPAFSSSLDYFDSYRRAVLPQNLTQAQRDYFGAHTYERTDKPRGEFFHTEWLD,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,4-oxoretinal,4,0.033688888,0.01786922,0.03768904,0.044410113,0.41010594,0.40829873,0.029155778,0.018782241 +fold1_MD_idx000307,kcat,RealKcat,MKSHIGLIGLAVMGQNLALNIARKGYKVSVYDIIAQRTEEFVKNRVTNEEIEPHYDIESFVKSLERPRKIILMVKAGKPVDDTISQLLPHLEPGDLIIDGGNSHYMDTERRFKELSEKGILFLGMGVSGGEYGALHGPSLMPGGSREAYNLVEEILLEIAAKTEDGPCCTYVGERSAGHFVKMVHNGIEYAIMQAIAEVYHIMRDVLSLSSEEMSSIFEEWNRGELSSFLVEITYKILRKKDEETGKPMVDVILDKAEQKGTGKWTSQAALDLGIPTPSINLAVVERVISHFKDIRTRLSKLYNKRRSATQGSEEFLRDLRNSLFFAMFMAFSQGMWLIAEASKEFGYGVSLSEVLRIWKGGCIIRAKLIDTLRRYISNENAYLLENEEVMNLLKGKIDSLKNILKASIENEIPVPVLSSSYNYFMSLTEERLPANLIQAQRDFFGAHTFERVDREGVFHINWEEGEIG,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,indole-3-ethanol,5,0.023787335,0.016739044,0.09012079,0.033386838,0.058256894,0.65237945,0.106016956,0.019312697 +fold1_WT_idx000319,kcat,RealKcat,MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAHVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,nad+,2,0.015767222,0.21605529,0.63024426,0.084627695,0.017601471,0.012977496,0.012184604,0.01054204 +fold1_MD_idx000322,kcat,RealKcat,MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKESIAEKDADWRKATENGFKVGTYEELIPQADLVINLTPDKVHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,nad+,4,0.033905078,0.07106248,0.07753753,0.3522047,0.40196633,0.03320617,0.016746584,0.013371113 +fold1_MD_idx000329,kcat,RealKcat,MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKEAIAEKQASWRKATENGFKVGTYEELIPQADLVINLTPDKQHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,nad+,3,0.04127127,0.12005108,0.16570432,0.37975025,0.20480523,0.048111945,0.021963947,0.018341912 +fold1_MD_idx000334,kcat,RealKcat,MAKVSLEKDKIKFLLVEGVHQKALESLRAAGYTNIEFHKGALDDEQLKESIRDAHFIGLRSRTHLTEDVINAAEKLVAIGCFCIGTNQVDLDAAAKRGIPVFNAPFSNTRSVAELVIGELLLLLRGVPEANAKAHRGVWNALAAGSFEARGKKLGIIGYGHIGTQLGILAESLGMYVYFYDIENKLPLGNATQVQHLSDLLNMSDVVSLHVPENPSTKNMMGAKEISLMKPGSLLINASRGTVVDIPALCDALASKHLAGAAIDVFPTEPATNSDPFTSPLCEFDNVLLTPHIGGSTQEAQENIGLEVAGKLIKYSDNGSTLSAVNFPEVSLPLHGGRRLMHIHENRPGVLTALNKIFAEQGVNIAAQYLQTSAQMGYVVIDIEADEDVAEKALQAMKAIPGTIRARLLY,O=C(O)CCC(=O)C(=O)O,nad+,3,0.0411859,0.036931377,0.20746394,0.35498857,0.1972047,0.10561101,0.03143552,0.02517897 +fold1_MD_idx000337,kcat,RealKcat,MAKVSLEKDKIKFLLVEGVHQKALESLRAAGYTNIEFHKGALDDEQLKESIRDAHFIGLRSRTHLTEDVINAAEKLVAIGCFCIGTNQVDLDAAAKRGIPVFNAPFSNTRSVAELVIGELLLLLRGVPEANAKAHRGVGNKLAAGSFEARGKKLGIIGYGHIGTQLGILAESLGMYVYFYDIENKLPLGNATQVQHLSDLLNMSDVVSLHVPENPSTKNMMGAKEISLMKPGSLLINASRGTVVDIPALCDALASKHLAGAAIDVFPTEPATNSDPFTSPLCEFDNVLLTPHIGGSTQEAQENIGLEVAGKLIKYSDNGSTLSAVNFPEVSLPLHGGRRLMHIHENRPGVLTALNKIFAEQGVNIAAQYLQTSAQMGYVVIDIEADEDVAEKALQAMKAIPGTIRARLLY,O=C(O)CCC(=O)C(=O)O,nad+,2,0.03837456,0.031459834,0.4139687,0.23466712,0.12740883,0.10339821,0.027318282,0.02340446 +fold1_WT_idx000341,kcat,RealKcat,MALRWGIVSAGLISSDFTTVLRLLPRSEHQVVAVAARDLSRAKEFARKHDIPKAYGSYEELAKDPNVEVAYIGTQHPQHKATVLLCLAAGKAVLCEKPMGVNAAEVREMVAEARSRGLFLMEAIWTRFFPAVEALRSVLAQETLGDLRVVQANFGKSIANVPRSVDWAQAGGSLLDLGIYCLQFISMVYGGQKPEKISAVGRRYETGVDDTVSVLLQYPGGVQGSFTCSITSQLSNTVSVSGTKGMAQILDPCWCPTELVVKGEHKEFPLPSAPGEEFNYTNGMGMCYEAKHVRECLKKGLKESPMITLAESELLADILEEVRKAIGVTFPQDKC,OC1OC[C@H](O)[C@H](O)[C@H]1O,nad+,5,0.051182497,0.061627045,0.07109346,0.33560508,0.08782988,0.35062572,0.025746783,0.016289553 +fold1_WT_idx000343,kcat,RealKcat,MALRWGIVSAGLISSDFTTVLRLLPRSEHQVVAVAARDLSRAKEFARKHDIPKAYGSYEELAKDPNVEVAYIGTQHPQHKATVLLCLAAGKAVLCEKPMGVNAAEVREMVAEARSRGLFLMEAIWTRFFPAVEALRSVLAQETLGDLRVVQANFGKSIANVPRSVDWAQAGGSLLDLGIYCLQFISMVYGGQKPEKISAVGRRYETGVDDTVSVLLQYPGGVQGSFTCSITSQLSNTVSVSGTKGMAQILDPCWCPTELVVKGEHKEFPLPSAPGEEFNYTNGMGMCYEAKHVRECLKKGLKESPMITLAESELLADILEEVRKAIGVTFPQDKC,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O,nad+,5,0.04561018,0.053876653,0.0738031,0.23011504,0.08489027,0.47147226,0.025009345,0.0152232 +fold1_MD_idx000343,kcat,RealKcat,MSKTQEFRPLTLPPKLSLSDFNEFIQDIIRIVGSENVEVISSKDQIVDGSYMKPTHTHDPHHVMDQDYFLASAIVAPRNVADVQSIVGLANKFSFPLWPISIGRNSGYGGAAPRVSGSVVLDMGKNMNRVLEVNVEGAYCVVEPGVTYHDLHNYLEANNLRDKLWLDVPDLGGGSVLGNAVERGVGYTPYGDHWMMHSGMEVVLANGELLRTGMGALPDPKRPETMGLKPEDQPWSKIAHLFPYGFGPYIDGLFSQSNMGIVTKIGIWLMPNPRGYQSYLITLPKDGDLKQAVDIIRPLRLGMALQNVPTIRHILLDAAVLGDKRSYSSRTEPLSDEELDKIAKQLNLGRWNFYGALYGPEPIRRVLWETIKDAFSAIPGVKFYFPEDTPENSVLRVRDKTMQGIPTYDELKWIDWLPNGAHLFFSPIAKVSGEDAMMQYAVTKKRCQEAGLDFIGTFTVGMREMHHIVCIVFNKKDLIQKRKVQWLMRTLIDDCAANGWGGYRTHLAFMDQIMETYNWNNSSFLRFNEVLKNAVDPNGIIAPGKSGVWPSQYSHVTWKL,COc1cc(C)ccc1O,nad+,2,0.047238532,0.02206631,0.6446249,0.17982382,0.049911443,0.028674461,0.014671713,0.012988845 +fold1_WT_idx000346,kcat,RealKcat,MASGNPYTLKWGIMATGGIAETFCKDLLCNPAIRGADDVRHEIVAVASSSSSKRAEEFLQRIDGAFDAKTYGSYPELVADPNVDIVYVATPHSHHFQNTMLALEAGKNVLCEKAFTVTAAQARKLVETAKAKKLFLMEAVWTRYFPLSIKIRELIAAGEIGTVFRTIADLSINANSEQGQALKFADSHRMVNPDLAGGATLDLGVYPLTWVFQTLYHLQPEEDKEAPTVVASSNKYTTGADENTAIICSFPRHNSIGIASTTMRADTDPEKDTIPAVRIQGSKGEIQVFFPTYRPLKYKVVKTNGEAQTVDCPIPGDPARKGSGHGMFWEADECARCLRDGKLESATLPWKESIVIMETMEEALRQGGVTYPELITTDVYDPKSPLNTGNQ,OC1OC[C@@H](O)[C@H](O)[C@H]1O,nad+,4,0.027011206,0.021359572,0.03152322,0.045798834,0.7722297,0.04277501,0.0371535,0.022149 +fold1_MD_idx000354,kcat,RealKcat,MSQNLFNVEDYRKLRQKRLPKMVYDYLEGGAEDEYGVKHNRDVFQQWRFKPKRLVDVSRRSLQAEVLGKRQSMPLLIGPTALNGALWPKGDLALARAATKAGIPFVLSTASNMSIEDLARQCDGDLWFQLYVIHREIAQGMVLKALHTGYTTLVLTTDVAVNGYRERDLHNRFKIPMSYSAKVVLDGCLHPRWSLDFVRHGMPQLANFVSSQTSSLEMQAALMSRQMDASFNWEALRWLRDLWPHKLLVKGLLSAEDADRCIAEGADGVILSNHGGRQLDCAISPMEVLAQSVAKTGKPVLIDSGFRRGSDIVKALALGAEAVLLGRATLYGLAARGETGVDEVLTLLKADIDRTLAQIGCPDITSLSPDYLQNEGVTNTAPVDHLIGKGTHA,O=O,nad+,3,0.03982672,0.10917042,0.14654753,0.24500622,0.20715994,0.15035953,0.071895674,0.03003399 +fold1_MD_idx000372,kcat,RealKcat,MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDLMRPMDITDPHK,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,methanol,4,0.021079771,0.106281616,0.031985424,0.04942743,0.47790062,0.26116472,0.035274953,0.016885469 +fold1_WT_idx000373,kcat,RealKcat,MPSNCRRFEGKVAIVTAATKGIGLAIAERLLDEGASVVIGSRNQKNVDEAIEYLKNKGLTKVAGIAGHIASTDDQKKLVDFTLQKFGKINILVNNHGINPAFGHILEVSDQVWDKLFEVNVKAGFQMTKLVHPHIAKEGGGAIIFNASYSAYKSPPGIAAYGVTKTTLVGLTRALAMGLAKDNIRVNGIAPGVIKTKMSQVLWDGGEDAEKELTDIQEIALGRLGVPDDCAGTVAYLASDDSSYITGEMIIIAGGVQARL,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,methanol,4,0.15614244,0.10439009,0.14186622,0.18109979,0.22722244,0.10204168,0.060277402,0.0269599 +fold1_MD_idx000375,kcat,RealKcat,MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHALEHEDYDMMRPMDITDPHK,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,methanol,4,0.022075504,0.10613383,0.035748135,0.04769972,0.4331062,0.30091417,0.03732458,0.016997864 +fold1_WT_idx000384,kcat,RealKcat,MGIMEAERKTTGWAARDPSGILSPYTYTLRETGPEDVNIRIICCGICHTDLHQTKNDLGMSNYPMVPGHEVVGEVVEVGSDVSKFTVGDIVGVGCLVGCCGGCSPCERDLEQYCPKKIWSYNDVYINGQPTQGGFAKATVVHQKFVVKIPEGMAVEQAAPLLCAGVTVYSPLSHFGLKQPGLRGGILGLGGVGHMGVKIAKAMGHHVTVISSSNKKREEALQDLGADDYVIGSDQAKMSELADSLDYVIDTVPVHHALEPYLSLLKLDGKLILMGVINNPLQFLTPLLMLGRKVITGSFIGSMKETEEMLEFCKEKGLSSIIEVVKMDYVNTAFERLEKNDVRYRFVVDVEGSNLDA,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,methanol,5,0.07454513,0.052464277,0.076695435,0.060178243,0.27192992,0.41614395,0.023904294,0.024138715 +fold1_MD_idx000385,kcat,RealKcat,MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEESEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGEFIQVGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPEYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTGAPKVGTTEIWSIINPGRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEEGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDRHK,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,glycol,5,0.028389016,0.100921065,0.045252506,0.06677426,0.26284108,0.3030197,0.16691533,0.025886994 +fold1_MD_idx000386,kcat,RealKcat,MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEESEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGEFIQVGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPEYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTGAPKVGTTEIWSIINPGRGIHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEEGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDRHK,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,glycol,5,0.029064592,0.10004866,0.045908492,0.06967005,0.25367522,0.3102338,0.16493218,0.026466984 +fold1_WT_idx000386,kcat,RealKcat,MVDQNKAFGWAANDESGVLSPFHFSRRENGENDVTVKILFCGVCHSDLHTIKNHWGFSRYPIIPGHEIVGIATKVGKNVTKFKEGDRVGVGVIIGSCQSCESCNQDLENYCPKVVFTYNSRSSDGTSRNQGGYSDVIVVDHRFVLSIPDGLPSDSGAPLLCAGITVYSPMKYYGMTKESGKRLGVNGLGGLGHIAVKIGKAFGLRVTVISRSSEKEREAIDRLGADSFLVTTDSQKMKEAVGTMDFIIDTVSAEHALLPLFSLLKVNGKLVALGLPEKPLDLPIFSLVLGRKMVGGSQIGGMKETQEMLEFCAKHKIVSDIELIKMSDINSAMDRLAKSDVRYRFVIDVANSLLPESSAEILTEQVDHGVSITSRF,O=C/C=C/c1ccc(O)cc1,glycol,4,0.040395625,0.051861756,0.09494608,0.30382696,0.3736912,0.07701854,0.03147038,0.026789421 +fold1_MD_idx000388,kcat,RealKcat,MNTDRRTLLKLTAGLLLSPLARGQASFPEPPVLKSREGLLEVRLKAAPTPVTVAGREARLWTYGGSFPGPTLRVRPGDTVRLELENLLPESTNLHWHGLPISPKVDDPFLEIPPRETWSYVFTVPQDLAGTFWYHPHLHGRVAPQLFAGLAGAIVVESPVDGIPELREAEEHLLVLKDLELASGRPAAHTPMDWINGKEGNLLLVNGASRPTLRASKATLRLRLLNASNARYYRLQLEGHPLYLIASDGGFLEEPYEVPELLLAPGERAEVLVRFQKEGAFRLLALPYDRGVHMMGGMEHMGHGGMAMGTSQRPQTLLTLVAPPRPKPLPLPKALAKLPALSPNQARVTRRITFTEDMMAGRFFINGKTFDHRRVDFRGRVGDLEVWELENQGDMDHPFHLHTHPFQVLSVNGKAFPYRALKDVVNLKAKEVVRLLVPLKDLPGKTVFHCHIVEHDDRGMMGVLEVG,COc1ccccc1O,glycol,4,0.021487398,0.029956672,0.31736588,0.057734292,0.46313342,0.05635747,0.029923664,0.024041142 +fold1_MD_idx000390,kcat,RealKcat,MNTDRRTLLKLTAGLLLSPLARGQASFPEPPVLKSREGLLEVRLKAAPTPVTVAGREARLWTYGGSFPGPTLRVRPGDTVRLELENLLPESTNLHWHGLPISPKVEDPFLEIPPRETWSYVFTVPQDLAGTFWYHPHLHGRVAPQLFAGLAGAIVVESPVDGIPELREAEEHLLVLKDLELASGRPAAHTPMDWINGKEGNLLLVNGASRPTLRASKATLRLRLLNASNARYYRLQLEGHPLYLIASDGGFLEEPYEVPELLLAPGERAEVLVRFQKEGAFRLLALPYDRGVHMMGGMEHMGHGGMAMGTSQRPQTLLTLVAPPRPKPLPLPKALAKLPALSPNQARVTRRITFTEDMMAGRFFINGKTFDHRRVDFRGRVGDLEVWELENQGDMDHPFHLHTHPFQVLSVNGKAFPYRALKDVVNLKAKEVVRLLVPLKDLPGKTVFHCHIVEHEDRGMMGVLEVG,COc1ccccc1O,glycol,4,0.02344936,0.032089632,0.30438113,0.05911367,0.46117494,0.06126203,0.031981885,0.026547352 +fold1_WT_idx000393,kcat,RealKcat,MGKVLEKEAFGLAAKDESGILSPFSFSRRATGEKDVRFKVLFCGICHTDLSMAKNEWGLTTYPLVPGHEIVGVVTEVGAKVKKFNAGDKVGVGYMAGSCRSCDSCNDGDENYCPKMILTSGAKNFDDTMTHGGYSDHMVCAEDFIIRIPDNLPLDGAAPLLCAGVTVYSPMKYHGLDKPGMHIGVVGLGGLGHVAVKFAKAMGTKVTVISTSERKRDEAVTRLGADAFLVSRDPKQMKDAMGTMDGIIDTVSATHPLLPLLGLLKNKGKLVMVGAPAEPLELPVFPLIFGRKMVVGSMVGGIKETQEMVDLAGKHNITADIELISADYVNTAMERLAKADVKYRFVIDVANTMKPTP,COc1cc(/C=C/C=O)ccc1O,glycol,4,0.03069913,0.13594176,0.062164355,0.08790328,0.4762807,0.12808348,0.050295815,0.028631452 +fold1_MD_idx000400,kcat,RealKcat,MNLEKFVDELPIPEVAEPVKKNPRQTYYEIAMEEVFLKVHSDLPPTKLWTYNGGLPGPTIKANRNEKVKVKWMNKLPLKHFLPVDHTIHAGHHDEPEVKTVVHLHGGVTPASSDGYPEAWFSRDFEATGPFFEREVYEYPNHQQACTLWYHDHAMALTRLNVYAGLAGFYLISDAFEKSLELPKDEYDIPLMIMDRTFQEDGALFYPSRPNNTPEDSDLPDPSIVPFFCGETILVNGKVWPYLEVEPRKYRFRILNASNTRTYELHLDNDATILQIGSDGGFLPRPVHHQSFSIAPAERFDVIIDFSAYENQTIVLKNKAGCGQEVNPETDANIMQFKVTRPLKGRAAKTLRPIFKPLPPLRPSRADNERTLTLTGTQDKYGRPIWLLDNQFWNDPVTENPRLGSVEVWNIVNPTRLTHPIHLHLVQFRVIDRRPFDTDIYQSTGEIVYTGPNEAPPLHEQGYKDTIQAHAGEVIRIIARFVPYSGRYVWHCHILEHEDYDMMRPMDIIQ,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,glycol,5,0.011182624,0.015197562,0.017329386,0.06449042,0.06056047,0.78366756,0.03745691,0.010115056 +fold1_MD_idx000407,kcat,RealKcat,MNTDRRTLLKLTAGLLLSPLARGQASFPEPPVLKSREGLLEVRLKAAPTPVTVAGREARLWTYGGSFPGPTLRVRPGDTVRLELENLLPESTNLHWHGLPISPKVDDPFLEIPPRETWSYVFTVPQDLAGTFWYHPHLHGRVAPQLFAGLAGAIVVESPVDGIPELREAEEHLLVLKDLELASGRPAAHTPMDWINGKEGNLLLVNGASRPTLRASKATLRLRLLNASNARYYRLQLEGHPLYLIASDGGFLEEPYEVPELLLAPGERAEVLVRFQKEGAFRLLALPYDRGVHMMGGMEHMGHGGMAMGTSQRPQTLLTLVAPPRPKPLPLPKALAKLPALSPNQARVTRRITFTEDMMAGRFFINGKTFDHRRVDFRGRVGDLEVWELENQGDMDHPFHLHTHPFQVLSVNGKAFPYRALKDVVNLKAKEVVRLLVPLKDLPGKTVFHCHIVEHEDRGAMGVLEVG,COc1ccccc1O,16-hydroxyhexadecanoic acid,4,0.02325599,0.032028355,0.3155995,0.061186597,0.44925702,0.060276665,0.032069083,0.026326794 +fold1_WT_idx000415,kcat,RealKcat,MNNFNLHTPTRILFGKGAIAGLREQIPHDARVLITYGGGSVKKTGVLDQVLDALKGMDVLEFGGIEPNPAYETLMNAVKLVREQKVTFLLAVGGGSVLDGTKFIAAAANYPENIDPWHILQTGGKEIKSAIPMGCVLTLPATGSESNAGAVISRKTTGDKQAFHSAHVQPVFAVLDPVYTYTLPPRQVANGVVDAFVHTVEQYVTKPVDAKIQDRFAEGILLTLIEDGPKALKEPENYDVRANVMWAATQALNGLIGAGVPQDWATHMLGHELTAMHGLDHAQTLAIVLPALWNEKRDTKRAKLLQYAERVWNITEGSDDERIDAAIAATRNFFEQLGVPTHLSDYGLDGSSIPALLKKLEEHGMTQLGENHDITLDVSRRIYEAAR,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,16-hydroxyhexadecanoic acid,6,0.04874215,0.118311495,0.12546912,0.1203293,0.15486123,0.17986912,0.19664223,0.055775378 +fold1_WT_idx000421,kcat,RealKcat,MAASCVLLHTGQKMPLIGLGTWKSEPGQVKAAIKYALTVGYRHIDCAAIYGNELEIGEALQETVGPGKAVPREELFVTSKLWNTKHHPEDVEPALRKTLADLQLEYLDLYLMHWPYAFERGDNPFPKNADGTIRYDATHYKDTWKALEALVAKGLVRALGLSNFSSRQIDDVLSVASVRPAVLQVECHPYLAQNELIAHCQARGLEVTAYSPLGSSDRAWRDPNEPVLLEEPVVQALAEKYNRSPAQILLRWQVQRKVICIPKSVTPSRILQNIQVFDFTFSPEEMKQLDALNKNLRFIVPMLTVDGKRVPRDAGHPLYPFNDPY,O=Cc1ccc([N+](=O)[O-])cc1,16-hydroxyhexadecanoic acid,5,0.030354327,0.06808622,0.08996233,0.04128707,0.14471059,0.5886264,0.020872507,0.016100554 +fold1_WT_idx000430,kcat,RealKcat,MSTVSAYAATSATEPLTKTTITRRAVGPHDVAFDIHFAGICHSDIHTVKAEWGVPNYPVVPGHEIAGVVTEVGSEVTKYKVGDRVGVGCFVDSCRECDNCKAGLEQYCTGTGMVGTYNAIDRDGTPTHGGYSGAIVVDENYVLRIPDSLPLDAAAPLLCAGITTYSPLRHWNAGPGKKVAVIGLGGLGHVAVKLAKAMGADVTVLSQSLKKMEDGLRLGASAYYATSDPETFDKLAGSFDLILNTVSANLDLGAYLGLLKLDGALVELGLPEHPMEVPAFPLLAQRRNLTGSMIGGIPETQEMLDFCAEHDVRPEIEIITPDYINEAYERVLASDVRYRFVIDTASLRS,OC/C=C/c1ccccc1,16-hydroxyhexadecanoic acid,4,0.048888996,0.05577905,0.06694543,0.08444974,0.3672306,0.22111374,0.09098615,0.064606324 +fold1_WT_idx000431,kcat,RealKcat,MADYLISGGTSYVPDDGLTAQQLFNCGDGLTYNDFLILPGYIDFTADQVDLTSALTKKITLKTPLVSSPMDTVTEAGMAIAMALTGGIGFIHHNCTPEFQANEVRKVKKYEQGFITDPVVLSPKDRVRDVFEAKARHGFCGIPITDTGRMGSRLVGIISSRDIDFLKEEEHDCFLEEIMTKREDLVVAPAGITLKEANEILQRSKKGKLPIVNEDDELVAIIARTDLKKNRDYPLASKDAKKQLLCGAAIGTHEDDKYRLDLLAQAGVDVVVLDSSQGNSIFQINMIKYIKDKYPNLQVIGGNVVTAAQAKNLIDAGVDALRVGMGSGSICITQEVLACGRPQATAVYKVSEYARRFGVPVIADGGIQNVGHIAKALALGASTVMMGSLLAATTEAPGEYFFSDGIRLKKYRGMGSLDAMDKHLSSQNRYFSEADKIKVAQGVSGAVQDKGSIHKFVPYLIAGIQHSCQDIGAKSLTQVRAMMYSGELKFEKRTSSAQVEGGVHSLHSYEKRLF,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,16-hydroxyhexadecanoic acid,3,0.0498501,0.048134517,0.19091913,0.5413569,0.08690188,0.04194794,0.024492178,0.01639724 +fold1_MD_idx000431,kcat,RealKcat,MGALDRRGFNRRVLLGGAAVATSLSLAPEARSDAGPAQAAPGGEVRRIKLYAERLADGQMGYGLEKGRATIPGPLIELNEGDTLHIEFENTMDVRASLHVHGLDYEVSSDGTTLNKSDVEPGGTRTYTWRTHAPGRRSDGTWRAGSAGYWHYHDHVVGTEHGTGGIRKGLYGPVIVRRKGDVLPDATHTIVFNDMLINNRPAHSGPNFEATVGDRVEFVMITHGEYYHTFHMHGHRWADNRTGMLTGPDDPSQVVDNKIVGPADSFGFQVIAGEGVGAGAWMYHCHVQSHSDMGAVGLFLVKKTDGTIPGYEPHEHSGQRAEHHH,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,16-hydroxyhexadecanoic acid,3,0.019851826,0.14072372,0.07289743,0.5760735,0.04772515,0.09511879,0.026430234,0.021179298 +fold1_WT_idx000434,kcat,RealKcat,MAAVRDYKTALEFAKSLPRLDGLSVQELMDSKTRGGLTYNDFLVLPGLVDFPSSEVSLQTKLTRNITLNTPFVSSPMDTVTESEMAIFMALLGGIGFIHHNCTPEDQADMVRRVKNYENGFINNPIVISPTTTVGEAKSMKERFGFSGFPVTEDGKRNGKLMGIVTSRDIQFVEDNSLLVQDVMTKNPVTGAQGITLSEGNEILKKIKKGKLLIVDDNGNLVSMLSRTDLMKNQNYPLASKSATTKQLLCGAAIGTIDADKERLRLLVEAGLDVVILDSSQGNSIFQLNMIKWIKETFPDLEIIAGNVATREQAANLIAAGADGLRIGMGSGSICITQEVMACGRPQGTAVYNVCEFANQFGIPCMADGGVQNIGHITKALALGSSTVMMGGMLAGTTESPGEYFYQDGKRLKAYRGMGSIDAMQKTGTKGNASTSRYFSESDSVLVAQGVSGAVVDKGSIKKFIPYLYNGLQHSCQDIGYKSLTLLKENVQSGKVRFEFRTASAQLEGGVHNLHSYEKRLHN,O,benzyl alcohol,3,0.10248098,0.046889946,0.034352336,0.6767136,0.0449174,0.04234952,0.028506529,0.02378967 +fold1_MD_idx000434,kcat,RealKcat,MGALDRRGFNRRVLLGGAAVATSLSLAPEARSDAGPAQAAPGGEVRRIKLYAERLADGQMGYGLEKGRATIPGPLIELNEGDTLHIEFENTMDVRASLHVHGLDYEVSSDGTTLNKSDVEPGGTRTYTWRTHAPGRRSDGTWRAGSAGYWHYHDHVVGTEHGTGGIRKGLYGPVIVRRKGDVLPDATHTIVFNDMLINNRPAHSGPNFEATVGDRVEFVMITHGEYYHTFHMHGHRWADNRTGMLTGPDDPSQVVDNKIVGPADSFGFQVIAGEGVGAGAWMYHCHVQSHSDGGLVGLFLVKKTDGTIPGYEPHEHSGQRAEHHH,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,benzyl alcohol,3,0.022741403,0.15870786,0.07867833,0.5275923,0.053581916,0.104326926,0.03050804,0.023863217 +fold1_WT_idx000438,kcat,RealKcat,MADGWDAEKIFNTTVFGFTYDDLILMPGHIDFGVNDVDLSTRITRNLHVRTPIVSSPMDTVTEHRMAIGCALMGGMGVIHNNMETARQVAEVQKVKRYENGFILDPFVLRPSDSVADVYRIKEKYGYSSVPITDTGMLGGKLLGIVTSRDIDFLTDVHTPLSEVMTSDLVVGHEPVQLAEANELLRESKKGKLPIVNDNFELVALISRNDLKKNREFPLASKDSNKQLLVGAAVSTKPHDIERAKALQEAGADVLVVDSSQGDSIYQVDLVKRLKAAFPELQIIGGNVVTARQAKSLIDAGVDGLRIGMGSGSICTTQVVCAVGRAQATAVYHVCKYAREHGDVPCIADGGIQNSGHVMKALALGANAVMMGSMLAGTEEAPGEYYFHNGVRVKTYRGMGSLDAMRAGTRRTASPPARGLRSPEASPSTAASSGGASRASALSEASPSAKSEASRTSTSTGSAARYFAENQTIRVAQGVSGCVVDKGTVMQLIPYVIQGVKHGMQDIGARTLRDLHAQLVGGELRFDVRSGAAQREGDVHDLHSFERKLYA,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,benzyl alcohol,3,0.054579154,0.1911198,0.07391003,0.45886472,0.08104136,0.07076008,0.046438213,0.0232866 +fold1_WT_idx000441,kcat,RealKcat,MGTKNIGKGLTFEDILLVPNYSEVLPREVSLETKLTKNVSLKIPLISSAMDTVTEHLMAVGMARLGGIGIIHKNMDMESQVNEVLKVKNWISNLEKNESTPDQNLDKESTDGKDTKSNNNIDAYSNENLDNKGRLRVGAAIGVNEIERAKLLVEAGVDVIVLDSAHGHSLNIIRTLKEIKSKMNIDVIVGNVVTEEATKELIENGADGIKVGIGPGSICTTRIVAGVGVPQITAIEKCSSVASKFGIPIIADGGIRYSGDIGKALAVGASSVMIGSILAGTEESPGEKELIGDTVYKYYRGMGSVGAMKSGSGDRYFQEKRPENKMVPEGIEGRVKYKGEMEGVVYQLVGGLRSCMGYLGSASIEELWKKSSYVEITTSGLRESHVHDVEIVKEVMNYSK,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,benzyl alcohol,4,0.033627935,0.02148526,0.057102025,0.035777867,0.7568362,0.046438463,0.036753766,0.011978518 +fold1_WT_idx000443,kcat,RealKcat,MLRIAKEALTFDDVLLVPAHSTVLPNTADLSTQLTKTIRLNIPMLSAAMDTVTEARLAIALAQEGGIGFIHKNMSIERQAEEVRRVKKHESGVVTDPQTVLPTTTLREVKELTERNGFAGYPVVTEENELVGIITGRDVRFVTDLNQPVSVYMTPKERLVTVREGEAREVVLAKMHEKRVEKALVVDDEFHLIGMITVKDFQKAERKPNACKDEQGRLRVGAAVGAGAGNEERVDALVAAGVDVLLIDSSHGHSEGVLQRIRETRAKYPDLQIIGGNVATAAGARALAEAGCSAVKVGIGPGSICTTRIVTGVGVPQITAVADAVEALEGTGIPVIADGGIRFSGDIAKAIAAGASAVMVGSMLAGTEESPGEIELYQGRSYKSYRGMGSLGAMSKGSSDRYFQSDNAADKLVPEGIEGRVAYKGRLKEIIHQQMGGLRSCMGLTGCGTIDELRTKAEFVRISGAGIQESHVHDVTITKESPNYRLGS,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,benzyl alcohol,5,0.038333304,0.031207832,0.0397854,0.047074042,0.38038877,0.39828804,0.038391408,0.026531162 +fold1_WT_idx000458,kcat,RealKcat,MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY,C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,methanol,2,0.012703796,0.04204886,0.6333353,0.25555748,0.031751033,0.009077431,0.007644485,0.007881594 +fold1_MD_idx000460,kcat,RealKcat,MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGLTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVFHYPNQQRGAILWYHDHAHALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTTNEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDPHK,[Cu+2],ethanol,5,0.02567162,0.038815342,0.03041701,0.07542765,0.09834672,0.66783136,0.046033625,0.01745668 +fold1_MD_idx000463,kcat,RealKcat,MKVIVLGSSHGGYEAVEELLNLHPDAEIQWYEKGDFISFLSCGMQLYLEGKVKDVNSVRYMTGEKMESRGVNVFSNTEITAIQPKEHQVTVKDLVSGEERVENYDKLIISPGAVPFELDIPGKDLDNIYLMRGRQWAIKLKQKTVDPEVNNVVVIGSGYIGIEAAEAFAKAGKKVTVIDILDRPLGVYLDKEFTDVLTEEMEANNITIATGETVERYEGDGRVQKIVTDKNAYDADLVVVAVGVRPNTAWLKGTLELHPNGLIKTDEYMRTSEPDVFAVGDATLIKYNPADTEVNIALATNAMKQGRFAVKNLEEPVKPFPGVQGSSGLAVFDYKFASTGINEVMAQKLGKETKAVTVVEDYLMDFNPDKQKAWFKLVYDPETTQILGAQLMSKADLTANINAISLAIQAKMTIEDLAYADFFFQPAFDKPWNIINTAALEAVKQER,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,ethanol,5,0.13633949,0.035112176,0.042686794,0.063826405,0.2890259,0.3357048,0.060068946,0.037235413 +fold1_WT_idx000464,kcat,RealKcat,MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY,C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,ethanol,2,0.014609482,0.055636916,0.6295538,0.23449883,0.03663258,0.010736665,0.009333859,0.008997903 +fold1_WT_idx000467,kcat,RealKcat,MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY,CC1(C)[C@H]2CC[C@]1(C)C(=O)C2=O,ethanol,4,0.019952757,0.09092117,0.22758935,0.30444816,0.3157772,0.014870325,0.013747446,0.0126935495 +fold1_WT_idx000473,kcat,RealKcat,MASHLELNNGTKMPTLGLGTWKSPPGQVTEAVKVAIDMGYRHIDCAQVYQNEKEVGVALQEKLKEQVVKRQDLFIVSKLWCTFHDQSMVKGACQKTLSDLQLDYLDLYLIHWPTGFKPGPDYFPLDASGNVIPSDTDFVDTWTAMEQLVDEGLVKAIGVSNFNPLQIERILNKPGLKYKPAVNQIECHPYLTQEKLIEYCHCKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKEIAAKYNKTTAQVLIRFPIQRNLVVIPKSVTPARIAENFKVFDFELSNEDMATLLSYNRNWRVCALMSCAKHKDYPFHAEV,O=CC(O)CO,ethanol,4,0.06602485,0.05779717,0.14924483,0.114836484,0.5403484,0.04117277,0.015712095,0.014863338 +fold1_WT_idx000475,kcat,RealKcat,MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,ethanol,3,0.027104784,0.047617957,0.060271278,0.5608748,0.2562829,0.025699839,0.011232669,0.010915753 +fold1_MD_idx000475,kcat,RealKcat,MGFSPLISCSAMGALILSCLLLQASNSNAQLRPDFYFLTCPSVFNIIGDIIVDELRTDPRIAASLLRLHFHDCFVRGCDASILLDNSTSFRTEKDAAPNANSARGFGVIDRMKTSLERACPRTVSCADVLTIASQISVLLSGGPWWPVPLGRRDSVEAFFDLANTALPSPFFTLAQLKKAFADVGLNRPSDLVALSGGHTFGRAQCQFVTPRLYNFNGTNRPDPTLDPTYLVQLRALCPQNGNGTVLVNFDVVTPNTFDRQYYTNLRNGKGLIQSDQELFSTPGADTIPLVNLYSSNTFAFFGAFVDAMIRMGNLRPLTGTQGEIRQNCRVVNSRIRGMENDDGVVSSI,OO,ethanol,6,0.06307167,0.10604517,0.13124336,0.068306066,0.089887284,0.2301134,0.26765847,0.04367455 +fold1_MD_idx000476,kcat,RealKcat,MPVDKNLRDLEPGIHTDLEGRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQAQTSELWLKLLAHELRAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVLETLTPSEYMGFRDVLGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAGQARLREVLEAPSLYEEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPVFERIYENTDRYWREYSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTGGSSGVGFLQQALALTFFPELFDVRTSVGVDNRPPQGSADAGKR,N[C@@H](Cc1c[nH]c2ccc(F)cc12)C(=O)O,ethanol,4,0.019519627,0.020809185,0.033038467,0.19019853,0.632601,0.0678924,0.0217064,0.014234404 +fold1_MD_idx000479,kcat,RealKcat,MPVDKNLRDLEPGIHTDLEGRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQSQTSELWLKLLAHELRAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVLETLTPSEYMGFRDVLGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAGQARLREVLEAPSLYEEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPVFERIYENTDRYWREYSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTGGSSGVGFLQQALALTFFPELFDVRTSVGVDNRPPQGSADAGKR,NC(Cc1c[nH]c2cc(F)ccc12)C(=O)O,ethanol,4,0.022006702,0.025014648,0.03604923,0.28410995,0.5007059,0.09288639,0.023475053,0.015752116 +fold1_MD_idx000480,kcat,RealKcat,MPVDKNLRDLEPGIHTDLEGRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQSQTSELWLKLLAHELRAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVLETLTPSEYMGFRDVLGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAGQARLREVLEAPSLYEEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPVFERIYENTDRYWREYSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTGGSSGVGFLQQALALTFFPELFDVRTSVGVDNRPPQGSADAGKR,N[C@@H](Cc1c[nH]c2ccc(F)cc12)C(=O)O,ethanol,4,0.020697095,0.020135997,0.03501282,0.18098642,0.6289662,0.076973476,0.022351122,0.014876778 +fold1_WT_idx000483,kcat,RealKcat,MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF,O=C[C@H](O)CO,ethanol,4,0.023184536,0.060869105,0.061017253,0.17477205,0.63898885,0.019143786,0.010539837,0.011484617 +fold1_MD_idx000491,kcat,RealKcat,MKKGVLRPGHIQLRVLNLESALAHYRDLLGLIEVDRDDFGRVYLKAWTEVDKFSLVLREADEPGMDFMGFKVVDEDALRQLERDLMAYGCAVEQLPAGELNSCGRRVRFQAPSGHHFELYADKEYTGKWGVNEVNPEAWPRDLKGMAAVRFDHALMYGDELPATYDLFTKVLGFYLAEQVLDENGTRVAQFLSLSTKAHDVAFIHHPEKGRLHHVSFHLETWEDVLRAADLISMTDTSIDIGPTRHGLTHGKTIFFFDPSGNRNEVFCGGDYNYPDHKPVTWTTDQLGKAIFYHDRILNERFMTVLT,Oc1ccccc1O,1-octanol,6,0.03855965,0.044322025,0.052361313,0.1684776,0.15906997,0.06753786,0.4438719,0.025799744 +fold1_WT_idx000498,kcat,RealKcat,MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF,O=CC=O,12-hydroxydodecanoic acid,4,0.02295263,0.054943856,0.056958094,0.09441825,0.7309933,0.017793465,0.0101940585,0.011746467 +fold1_WT_idx000502,kcat,RealKcat,MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF,O=CC(=O)c1ccc(Cl)cc1,nadh,3,0.018441422,0.026416,0.06785799,0.5464198,0.31221914,0.0127865,0.007898935,0.007960215 +fold1_MD_idx000511,kcat,RealKcat,MYDHFNSPSIDILYDYGPFLKKCEMTGGIGSYSAGTPTPRVAIVGAGISGLVAATELLRAGVKDVVLYESRDRIGGRVWSQVFDQTRPRYIAEMGAMAFPPSATGLFHYLKKFGISTSTTFPDPGVVDTELHYRGKRYHWPAGKKPPELFRRVYEGWQSLLSEGYLLEGGSLVAPLDITAMLKSGRLEEAAIAWQGWLNVFRDCSFYNAIVCIFTGRHPPGGDRWARPEDFELFGSLGIGSGGFLPVFQAGFTEILRMVINGYQSDQRLIPDGISSLAARLADQSFDGKALRDRVCFSRVGRISREAEKIIIQTEAGEQRVFDRVIVTSSNRAMQMIHCLTDSESFLSRDVARAVRETHLTGSSKLFILTRTKFWIKNKLPTTIQSDGLVRGVYCLDYQPDEPEGHGVVLLSYTWEDDAQKMLAMPDKKTRCQVLVDDLAAIHPTFASYLLPVDGDYERYVLHHDWLTDPHSAGAFKLNYPGEDVYSQRLFFQPMTANSPNKDTGLYLAGCSCSFAGGWIEGAVQTALNSACAVLRSTGGQLSKGNPLDCINASYRY,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,trans-4-methylcyclohexanol,3,0.027708197,0.17584969,0.046829876,0.31937677,0.26753956,0.11024748,0.02554841,0.026900103 +fold1_MD_idx000515,kcat,RealKcat,MSERLSITPLGPYIGAQISGADLTRPLSDNQFEQLYHAVLRHQVVFLRDQAITPQQQRALAQRFGELHIHPVYPHAEGVDEIIVLDTHNDNPPDNDNWHTDVTFIETPPAGAILAAKELPSTGGDTLWTSGIAAYEALSVPFRQLLSGLRAEHDFRKSFPEYKYRKTEEEHQRWREAVAKNPPLLHPVVRTHPVSGKQALFVNEGFTTRIVDVSEKESEALLSFLFAHITKPEFQVRWRWQPNDIAIFDNRVTQHYANADYLPQRRIMHRATILGDKPFYRAG,NCCS(=O)(=O)O,2-butanol,4,0.029816141,0.03998544,0.05265285,0.14898038,0.44068468,0.22508939,0.036614977,0.026176145 +fold1_MD_idx000516,kcat,RealKcat,MSERLSITPLGPYIGAQISGADLTRPLSDNQFEQLYHAVLRHQVVFLRDQAITPQQQRALAQRFGELHIHPVYPHAEGVDEIIVLDTHNDNPPDNDNWHTDVTFIETPPAGAILAAKELPSTGGDTLWTSGIAAYEALSVPFRQLLSGLRAEHDFRKAFPEYKYRKTEEEHQRWREAVAKNPPLLHPVVRTHPVSGKQALFVNEGFTTRIVDVSEKESEALLSFLFAHITKPEFQVRWRWQPNDIAIWDNRVTQHYANADYLPQRRIMHRATILGDKPFYRAG,CCCCCS(=O)(=O)[O-],2-pentanol,4,0.031907067,0.045430113,0.06384852,0.11161511,0.52804506,0.14622146,0.0437265,0.029206185 +fold1_WT_idx000519,kcat,RealKcat,MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF,CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C=O)C(C)(C)CCC1,heptan-2-ol,2,0.06016478,0.07180252,0.51799834,0.13117196,0.15182331,0.030055748,0.017864298,0.019118972 +fold1_MD_idx000524,kcat,RealKcat,MGKKVAIIGAGVSGLASIRSCLEEGLEPTCFEKSNDIGGLWKFSDHAEEGRASIYKSVFSNSSKEMMCFPDFPFPDDFPNFMHNSKIQEYIIAFAKEKNLLKYIQFKTFVSSVNKHPDFATTGQWDVTTERDGKKESAVFDAVMVCSGHHVYLNLPKESFPGLNHFKGKCFHSRDYKEPGVFNGKRVLVVGLGNSGCDIATELSRTAEQVMISSRSGSWVMSRVWDNGYPWDMLLVTRFGTFLKNNLPTAISDWLYVKQMNARFKHENYGLMPLNGVLRKEPVFNDELPASILCGIVSVKPNVKEFTETSAIFEDGTIFEGIDCVIFATGYSFAYPFLDESIIKSRNNEIILFKGVFPPLLEKSTIAVIGFVQSLGAAIPTVDLQSRWAAQVIKGTCTLPSMEDMMNDINEKMEKKRKWFGKSETIQTDYIVYMDELSSFIGAKPNIPWLFLTDPKLAMEVYFGPCSPYQFRLVGPGQWPGARNAILTQWDRSLKPMQTRVVGRLQKPCFFFHWLKLFAIPILLIAVFLVLT,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,amp,3,0.05538711,0.063777104,0.07357018,0.64742327,0.09537636,0.036681496,0.013579563,0.014205027 +fold1_MD_idx000529,kcat,RealKcat,MGKKVAIIGAGVSGLASIRSCLEEGLEPTCFEKSNDIGGLWKFSDHAEEGRASIYKSVFSNSSKEMMCFPDFPFPDDFPNFMHNSKIQEYIIAFAKEKNLLKYIQFKTFVSSVNKHPDFATTGQWDVTTERDGKKESAVFDAVMVCSGHHVYPNLPKESFPGLNHFKGKCFHSRDYKEPGVFNGKRVLVVGLGNSGCDIATELSRTAEQVMISSRSGSWVMSRVWDNGYPWDMLLVTRFGTFLKNNLPTAISDWLYVKQMNARFKHENYGLMPLNGVLRKEPVFNDELPASILCGIVSVKPNVKEFTETSAIFEDGTIFEGIDCVIFATGYSFAYPFLDESIIKSRNNEIILFKGVFPPLLEKSTIAVIGFVQSLGAAIPTVDLQSRWAAQVIKGTCTLPSMEDMMNDINEKMEKNRKWFGKSETIQTDYIVYMDELSSFIGAKPNIPWLFLTDPKLAMEVYFGPCSPYQFRLVGPGQWPGARNAILTQWDRSLKPMQTRVVGRLQKPCFFFHWLKLFAIPILLIAVFLVLT,CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1,nad+,3,0.05426556,0.084579505,0.11065033,0.5890997,0.0932307,0.034274317,0.016283382,0.017616568 +fold1_WT_idx000546,kcat,RealKcat,MDSKHQCVKLNDGHFMPVLGFGTYAPPEVPRSKALEVTKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSTFHRPELVRPALENSLKKAQLDYVDLYLIHSPMSLKPGEELSPTDENGKVIFDIVDLCTTWEAMEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNRSKLLDFCKSKDIVLVAYSALGSQRDKRWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTAEDMKAIDGLDRNLHYFNSDSFASHPNYPYSDEY,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,1-pentanol,1,0.023952322,0.6487135,0.091182545,0.17006877,0.023247138,0.01607586,0.013731969,0.013027808 +fold1_MD_idx000554,kcat,RealKcat,MLASGMLLVALLVCLTVMVLMSVWQQRKSKGKLPPGPTPLPFIGNYLQLNTEQMYNSLMKISERYGPVFTIHLGPRRVVVLCGHDAVREALVDQAEEFSGRGEQATFDWVFKGYGVVFSNGERAKQLRRFSIATLRDFGVGKRGIEERIQEEAGFLIDALRGTGGANIDPTFFLSRTVSNVISSIVFGDRFDYKDKEFLSLLRMMLGIFQFTSTSTGQLYEMFSSVMKHLPGPQQQAFQCLQGLEDFIAKKVEHNQRTLDPNSPRDFIDSFLIRMQEEEKNPNTEFYLKNLVMTTLQLFIGGTETVSTTLRYGFLLLMKHPEVEAKVHEEIDRVIGKNRQPKFEDRAKMPYMEAVIHEIQRFGDVVPMSLARRVKKDTKFRDFFLPKGTEVYPMLGSVLRDPSFFSNPQDFNPQHFLNEKGQFKKSDAFVPFSIGKRNCFGEGLARMELFLFFTTVMQNFRLKSSQSPKDIDVSPKHVGFATIPRNYTMSFLPR,Clc1cccc2[nH]ccc12,"1,6-hexanediol",3,0.0149327135,0.027913991,0.2605705,0.634257,0.032513086,0.0118570095,0.009299079,0.008656682 +fold1_WT_idx000565,kcat,RealKcat,METYAVFGNPIAHSKSPFIHQQFAQQLNIEHPYGRVLAPINDFINTLNAFFSAGGKGANVTVPFKEEAFARADELTERAALAGAVNTLMRLEDGRLLGDNTDGVGLLSDLERLSFIRPGLRILLIGAGGASRGVLLPLLSLDCAVTITNRTVSRAEELAKLFAHTGSIQALSMDELEGHEFDLIINATSSGISGDIPAIPSSLIHPGIYCYDMFYQKGKTPFLAWCEQRGSKRNADGLGMLVAQAAHAFLLWHGVLPDVEPVIKQLQEELSA,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,nadh,6,0.031776484,0.047213156,0.15400247,0.07281327,0.15643811,0.064574204,0.456052,0.017130261 +fold1_MD_idx000578,kcat,RealKcat,MQFFSLVSIFLFLSFLFLLRKWKNSNSQSKKLPPGPWKIPILGSMLHMIGGEPHHVLRDLAKKYGPLMHLQLGEISAVVVTSRDMAKEVLKTHDVVFASRPKIVAMDIICYNQSDIAFSPYGDHWRQMRKICVMELLNAKNVRSFSSIRRDEVVRLIDSIRSDSSSGELVNFTQRIIWFASSMTCRSAFGQVLKGQDIFAKKIREVIGLAEGFDVVDIFPTYKFLHVLSGMKRKLLNAHLKVDAIVEDVINEHKKNLAAGKSNGALGGEDLIDVLLRLMNDTSLQFPITNDNIKAVIVDMFAAGTETSSTTTVWAMAEMMKNPSVFTKAQAEVREAFRDKVSFDENDVEELKYLKLVIKETLRLHPPCPLLVPRECREDTDINGYTIPAKTKVMVNVWALGRDPKYWDDAESFKPERFEQCSVDFFGNNFEFLPFGGGRRICPGMSFGLANLYLPLAQLLYHFDWKLPTGIMPRDLDLTELSGITIARKGGLYLNATPYQPSRE,C=C(C)[C@@H]1CC=C2CCC[C@@H](C)[C@@]2(C)C1,nadp+,3,0.021052226,0.021464432,0.31199577,0.546136,0.04457326,0.033874527,0.010835631,0.010068053 +fold1_WT_idx000579,kcat,RealKcat,VLVGSGMIGGVMATLIVQKNLGDVVMFDIVKNMPYGKALDTSHMNVMAYSNCKVTGSNSYEDLKGADVVIVTAGFTKVPGKSDKEWNRDDLLPLNNKIMIEIGGHVKNYCPNAFIIVVTNPVDVMVQLLHKHSGVPKNKIVGLGGVLDTSRLKYYISQKLNVCPRDVNALIVAAHGNKMVPLKRYITVGGIPLQEFINNKKITDAELDAIFDRTVNTALEIVNLHASPYVAPAAAIIEMAESYIKDLKKVLICSTLLEGQYGHSDIFGGTPLVLGANGVEQVIELQLNSEEKKKFDEAI,CC(=O)C(=O)[O-],nadp+,6,0.04421857,0.03795537,0.0539777,0.047700997,0.07595294,0.08518519,0.6411125,0.013896691 +fold1_WT_idx000580,kcat,RealKcat,VLVGSGMIGGVMATLIVQKNLGDVVMFDVVKNMPQGKALDTSHSNVMAYSNCKVTGSNSYDDLKGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNLCPNAFIIVVTNPVDVMVQLLFEHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNALIVGAHGNKMVLLKRYITVGGIPLQEFINNKKITDEEVEGIFDRTVNTALEIVNLLASPYVAPAAAIIEMAESYLKDIKKVLVCSTLLEGQYGHSNIFGGTPLVIGGTGVEQVIELQLNAEEKTKFDEAV,CC(=O)Oc1c(-c2c(C)cc3c(C(C)C)c(O)c(O)c(C#N)c3c2OC(C)=O)c(C)cc2c(C(C)C)c(O)c(O)c(C#N)c12,dimethylglyoxal,6,0.041671522,0.045273073,0.17428778,0.03533008,0.029067473,0.05572439,0.60045624,0.018189458 +fold1_MD_idx000584,kcat,RealKcat,MQFFSLVSIFLFLSFLFLLRKWKNSNSQSKKLPPGPWKLPLLGSMLHMVGGLPHHVLRDLAKKYGPLMHLQLGEVSAVVVTSPDMAKEVLKTHDIAFASRPKLLAPEIVCYNRSDIAFCPYGDYWRQMRKICVLEVLSAKNVRSFSSIRRDEVLRLVNFVRSSTSEPVNFTERLFLFTSSMTCRSAFGKVFKEQETFIQLIKEVIGLAGGFDVADIFPSLKFLHVLTGMEGKIMKAHHKVDAIVEDVINEHKKNLAMGKTNGALGGEDLIDVLLRLMNDGGLQFPITNDNIKAIIFDMFAAGTETSSSTLVWAMVQMMRNPTILAKAQAEVREAFKGKETFDENDVEELKYLKLVIKETLRLHPPVPLLVPRECREETEINGYTIPVKTKVMVNVWALGRDPKYWDDADNFKPERFEQCSVDFIGNNFEYLPFGGGRRICPGISFGLANVYLPLAQLLYHFDWKLPTGMEPKDLDLTELIGVTIARKSDLMLVATPYQPSRE,C=C(C)[C@@H]1CC=C2CCC[C@@H](C)[C@@]2(C)C1,"2,3-pentanedione",4,0.027092407,0.03295022,0.16729562,0.17552067,0.38322902,0.17951316,0.017426819,0.016972113 +fold1_WT_idx000587,kcat,RealKcat,MAPKAKIVLVGSGMIGGVMATLIVQKNLGDVVLFDIVKNMPHGKALDTSHTNVMAYSNCKVSGSNTYDDLAGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKKNCPNAFIIVVTNPVDVMVQLLHQHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNAHIVGAHGNKMVLLKRYITVGGIPLQEFINNKLISDAELEAIFDRTVNTALEIVNLHASPYVAPAAAIIEMAESYLKDLKKVLICSTLLEGQYGHSDIFGGTPVVLGANGVEQVIELQLNSEEKAKFDEAIAETKRMKALA,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,"2,3-hexanedione",6,0.032510865,0.045049563,0.026848143,0.06291688,0.033981774,0.06550082,0.71848404,0.014707893 +fold1_MD_idx000591,kcat,RealKcat,MAAVVLENGVLSRKLSDFGQETSYIEDNSNQNGAISLIFSLKEEVGALAKVLRLFEENDINLTHIESRPSRLNKDEYEFFTYLDKRTKPVLGSIIKSLRNDIGATVHELSRDKEKNTVPWFPRTIQELDRFANQILSYGAELDADHPGFKDPVYRARRKQFADIAYNYRHGQPIPRVEYTEEEKQTWGTVFRTLKALYKTHACYEHNHIFPLLEKYCGFREDNIPQLEDVSQFLQTCTGFRLRPVAGLLSSRDFLGGLAFRVFHCTQYIRHGSKPMYTPEPDICHELLGHVPLFSDRSFAQFSQEIGLASLGAPDEYIEKLATIYWFTVEFGLCKEGDSIKAYGAGLLSSFGELQYCLSDKPKLLPLELEKTACQEYSDTEFQPLYYVAESFSDAKEKVRTFAATIPRPFSVRYDPYTQRVEVLDNTQQLKILADSINSEVGILCNALQKIKS,N[C@@H](Cc1ccccc1)C(=O)O,"3,4-hexanedione",3,0.023803817,0.03532747,0.067423664,0.4349398,0.34013164,0.053608514,0.024328511,0.020436605 +fold1_MD_idx000596,kcat,RealKcat,MPTPSAPSPQPKGFRRAVSEQDAKQAEAVTSPRFIGRRQSLIEDARKEREAAAAAAAAAVASSEPGNPLEAVVFEERDGNAVLNLLFSLRGTKPSSLSRAVKVFETFEAKIHHLETRPAQRPLAGSPHLEYFVRFEVPSGDLAALLSSVRRVSDDVRSAREDKVPWFPRKVSELDKCHHLVTKFDPDLDLDHPGFSDQVYRQRRKLIAEIAFQYKHGEPIPHVEYTAEEIATWKEVYVTLKGLYATHACREHLEGFQLLERYCGYREDSIPQLEDVSRFLKERTGFQLRPVAGLLSARDFLASLAFRVFQCTQYIRHASSPMHSPEPDCCHELLGHVPMLADRTFAQFSQDIGLASLGASDEEIEKLSTVFWFTVEFGLCKQNGELKAYGAGLLSSYGELLHSLSEEPEVRAFDPDTAAVQPYQDQTYQPVYFVSESFNDAKDKLRNYASRIQRPFSVKFDPYTLAIDVLDSPHTIQRSLEGVQDELHTLAHALSAIS,N[C@@H](Cc1ccccc1)C(=O)O,"1-phenyl-1,2-propanedione",4,0.011602481,0.014132214,0.040612325,0.038102113,0.8558757,0.019395951,0.0109792845,0.009299856 +fold1_MD_idx000597,kcat,RealKcat,MPTPSAPSPQPKGFRRAVSEQDAKQAEAVTSPRFIGRRQSLIEDARKEREAAAAAAAAAVASSEPGNPLEAVVFEERDGNAVLNLLFSLRGTKPSSLSRAVKVFETFEAKIHHLETRPAQRPLAGSPHLEYFVRFEVPSGDLAALLSSVRRVSDDVRSAREDKVPWFPRKVSELDKCHHLVTKFDPDLDLDHPGFSDQVYRQRRKLIAEIAFQYKHGEPIPHVEYTAEEIATWKEVYVTLKGLYATHACREHLEGFQLLERYCGYREDSIPQLEDVSRFLKERTGFQLRPVAGLLSARDFLASLAFRVFHCTQYIRHASSPMHSPEPDCCHELLGHVPMLADRTFAQFSQDIGLASLGASDEEIEKLSTVYWFTVEFGLCKQNGELKAYGAGLLSSYGELLHSLSEEPEVRAFDPDTAAVQPYQDQTYQPVYFVSESFNDAKDKLRNYASRIQRPFSVKFDPYTLAIDVLDSPHTIQRSLEGVQDELHTLAHALSAIS,N[C@@H](Cc1ccc(O)cc1)C(=O)O,propioin,4,0.011435472,0.013573959,0.043000944,0.031052992,0.8616551,0.0186001,0.011275254,0.009406178 +fold1_MD_idx000599,kcat,RealKcat,MAAVVLENGVLSRKLSDFGQETSYIEDNSNQNGAISLIFSLKEEVGALAKVLRLFEENDINLTHIESRPSRLNKDEYEFFTYLDKRTKPVLGSIIKSLRNDIGATVHELSRDKEKNTVPWFPRTIQELDRFANQILSYGAELDADHPGFKDPVYRARRKQFADIAYNYRHGQPIPRVEYTEEEKQTWGTVFRTLKALYKTHACYEHNHIFPLLEKYCGFREDNIPQLEDVSQFLQTCTGFRLRPVAGLLSSRDFLGGLAFRVFQCTQYIRHGSKPMHTPEPDICHELLGHVPLFSDRSFAQFSQEIGLASLGAPDEYIEKLATIYWFTVEFGLCKEGDSIKAYGAGLLSSFGELQYCLSDKPKLLPLELEKTACQEYSDTEFQPLYYVAESFSDAKEKVRTFAATIPRPFSVRYDPYTQRVEVLDNTQQLKILADSINSEVGILCNALQKIKS,N[C@@H](Cc1ccc(O)cc1)C(=O)O,acetoin,4,0.03278683,0.047569484,0.12027967,0.21743186,0.4636595,0.06264089,0.029905444,0.025726369 +fold1_WT_idx000602,kcat,RealKcat,MKNNGGARVVVIGAGFVGASYVFALMNQGIADEIVLIDANESKAIGDAMDFNHGKVFAPKPVDIWHGDYDDCRDADLVVICAGANQKPGETRLDLVDKNIAIFRSIVESVMASGFQGLFLVATNPVDILTYATWKFSGLPHERVIGSGTILDTARFRFLLGEYFSVAPQNVHAYIIGEHGDTELPVWSQAYIGVMPIRKLVESKGEEAQKDLERIFVNVRDAAYQIIEKKGATYYGIAMGLARVTRAILHNENAILTVSAYLDGLYGERDVYIGVPAVINRNGIREVIEIELNDDEKNRFHHSAATLKSVLARAFTR,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,acetoin,5,0.03201253,0.067773856,0.037556637,0.086697586,0.1929292,0.34748858,0.1905506,0.04499102 +fold1_WT_idx000614,kcat,RealKcat,MKVFNKKVAIIGTGFVGTSIAYSMINQGIANELILVDIDKAKSEGEAIDLLDGVSWGQENVNVWAGDYQDCQDADIVVITAGANQKPGQSRLDLVSINAEIMKTIVNNIMKSGFDGILVIASNPVDVLTYVAWQASGLPVSRVIGTGTTLDTTRFRKELSQRLAIDPRNVHGYIIGEHGDSEVAVWSHTMIGTKPILEIVDTTERLTSDDLPIISDKVKNTAYEIIDRKQATYYGIGMSTARIVKAILNNEQAILPVSAYLDGQYGQQDVFTGIPAVVGNQGVTDIIELNLNAAEKELFQKSVTQLKQVMASLQPNA,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,nadh,3,0.03855281,0.1343195,0.048606034,0.52281886,0.06708295,0.07822401,0.038319215,0.072076574 +fold1_MD_idx000622,kcat,RealKcat,MSRQSISLRFPLLLLLLSPSPVFSADPGAPAPVNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPEIWTWLRTTLRPSPSFIHFLLTHGRWLWDFVNATFIRDTLMRLVLTVRSNLIPSPPTYNIAHDYISWESFSNVSYYTRILPSVPRDCPTPMDTKGKKQLPDAEFLSRRFLLRRKFIPDPQSTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDNLERQYQLRLFKDGKLKYQMLNGEVYPPSVEEAPVLMHYPRGIPPQSQMAVGQEVFGALPGLMLYATIWLREHNRVCDLLKAEHPTWGDEQLFQTARLILIGETIKIVIEEYVQQLSGYFLQLKFDPELLFGAQFQYRNRIAMEFNQLYHWHPLMPDSFRVGPQDYSYEQFLANTSMLVDYGVEALVDAFSRQPAGRIGGGRNIDHHILHVAVDVIKESRVLRLQPFNEYRKRFGMKPYTSFQELTGEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEMGAPFSLKGLLGNPICSPEYWKASTFGGEVGFNLVKTATLKKLVCLNTKTCPYVSFHVPDPRQEDRPGVERPPTEL,CCCCCC(/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)OO,dihydroxyacetone,6,0.018462399,0.0495228,0.03158191,0.0242783,0.034862146,0.22512996,0.5225389,0.09362358 +fold1_WT_idx000622,kcat,RealKcat,MTGTVSRRKKIAMIGSGMIGGTMGYLCVLRELADVVLFDVVTGMPEGKALDDSQATSIADTNVSVTSANQYEKIAGSDVVIITAGLTKVPGKSDKEWSRNDLLPFNAKIIREVAQGVKKYCPLAFVIVVTNPLDCMVKCFHEASGLPKNMVCGMANVLDSARFRRFIADQLEISPRDIQATVIGTHGDHMLPLARYVTVSGFPLREFIKKGKMTEAKLAEIVERTKKAGGEIVRLLGQGSAYYAPALSAITMAQAFLKDEKRVLPCSVYCQGEYGLHDMFIGLPAVIGGGGIEQVIELELTHEEQECFRKSVDDVVELNKSLAALG,CC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,dihydroxyacetone,6,0.074249975,0.09272688,0.08865233,0.1558194,0.075285845,0.20092203,0.27634886,0.0359947 +fold1_WT_idx000624,kcat,RealKcat,MAPKAKIVLVGSGMIGGVMATLIVQKNLGDVVLFDIVKNMPHGKALDTSHTNVMAYSNCKVSGSNTYDDLAGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKKNCPNAFIIVVTNPVDVMVQLLHQHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNAHIVGAHGNKMVLLKRYITVGGIPLQEFINNKLISDAELEAIFDRTVNTALEIVNLHASPYVAPAAAIIEMAESYLKDLKKVLICSTLLEGQYGHSDIFGGTPVVLGANGVEQVIELQLNSEEKAKFDEAIAETKRMKALA,O=C([O-])C(=O)CO,glyceraldehyde,5,0.067297824,0.056404576,0.053650126,0.061806582,0.052950297,0.4210772,0.26207206,0.024741387 +fold1_WT_idx000629,kcat,RealKcat,MATLKEKLIAPVAEEEATVPNNKITVVGVGQVGMACAISILGKSLADELALVDVLEDKLKGEMMDLQHGSLFLQTPKIVADKDYSVTANSKIVVVTAGVRQQEGESRLNLVQRNVNVFKFIIPQIVKYSPDCIIIVVSNPVDILTYVTWKLSGLPKHRVIGSGCNLDSARFRYLMAEKLGIHPSSCHGWILGEHGDSSVAVWSGVNVAGVSLQELNPEMGTDNDSENWKEVHKMVVESAYEVIKLKGYTNWAIGLSVADLIESMLKNLSRIHPVSTMVKGMYGIENEVFLSLPCILNARGLTSVINQKLKDDEVAQLKKSADTLWDIQKDLKDL,C[C@H](O)C(=O)[O-],l-erythrulose,5,0.039651837,0.05576545,0.13744795,0.071974374,0.056248974,0.34225902,0.22653574,0.0701166 +fold1_MD_idx000631,kcat,RealKcat,MSRQSISLRFPLLLLLLSPSPVFSADPGAPAPVNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPEIWTWLRTTLRPSPSFIHFLLTHGRWLWDFVNATFIRDTLMRLVLTVRSNLIPSPPTYNIAHDYISWESFSNVSYYTRILPSVPRDCPTPMDTKGKKQLPDAEFLSRRFLLRRKFIPDPQSTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDNLERQYQLRLFKDGKLKYQMLNGEVYPPSVEEAPVLMHYPRGIPPQSQMAVGQEVFGLLPGLMLYATIWLREHNRVCDLLKAEHPTWGDEQLFQTARLILIGETIKIVIEEYVQQLSGYFLQLKFDPELLFGAQFQYRNRIAMEFNQLYHWHPLMPDSFRVGPQDYSYEQFLANTSMLVDYGVEALVDAFSRQPAGRIGGGRNIDHHILHVAVDVIKESRVLRLQPFNEYRKRFGMKPYTSFQELTGEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEMGAPFSLKGLLGNPICSPEYWKASTFGGEVGFNLVKTATLKKLVCLNTKTCPYVSFHVPDPRQEDRPGVERPPTEL,COc1ccccc1O,d-erythrose,6,0.02712065,0.042657804,0.07529658,0.044349756,0.1348086,0.3073836,0.33350903,0.03487395 +fold1_WT_idx000637,kcat,RealKcat,MTKIFAYAIREDEKPFLKEWEDAHKDVEVEYTDKLLTPETVALAKGADGVVVYQQLDYTAETLQALADNGITKMSLRNVGVDNIDMAKAKELGFQITNVPVYSPNAIAEHAAIQAARILRQDKAMDEKVARHDLRWAPTIGREVRDQVVGVIGTGHIGQVFMQIMEGFGAKVIAYDIFRNPELEKKGYYVDSLDDLYKQADVISLHVPDVPANVHMINDESIAKMKQDVVIVNVSRGPLVDTDAVIRGLDSGKIFGYAMDVYEGEVGIFNEDWEGKEFPDARLADLIARPNVLVTPHTAFYTTHAVRNMVVKAFDNNLELVEGKEAETPVKVG,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,d-threose,6,0.11060453,0.036279745,0.058116116,0.04349687,0.06399069,0.06421534,0.478561,0.14473572 +fold1_WT_idx000638,kcat,RealKcat,MKIIAYAVRDDERPFFDTWMKENPDVEVKLVPELLTEDNVDLAKGFDGADVYQQKDYTAEVLNKLADEGVKNISLRNVGVDNLDVPTVKARGLNISNVPAYSPNAIAELSVTQLMQLLRQTPLFNKKLAKQDFRWAPDIAKELNTMTVGVIGTGRIGRAAIDIFKGFGAKVIGYDVYRNAELEKEGMYVDTLDELYAQADVITLHVPALKDNYHMLNADAFSKMKDGAYILNFARGTLIDSEDLIKALDSGKVAGAALDTYEYETKIFNKDLEGQTIDDKVFMNLFNRDNVLITPHTAFYTETAVHNMVHVSMNSNKQFIETGKADTQVKFD,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,d-threose,7,0.034524463,0.028685408,0.03998312,0.032601327,0.07117592,0.105769545,0.26758957,0.4196706 +fold1_WT_idx000644,kcat,RealKcat,MTKVFAYAIRKDEEPFLNEWKEAHKDIDVDYTDKLLTPETAKLAKGADGVVVYQQLDYTADTLQALADAGVTKMSLRNVGVDNIDMDKAKELGFQITNVPVYSPNAIAEHAAIQAARVLRQDKRMDEKMAKRDLRWAPTIGREVRDQVVGVVGTGHIGQVFMRIMEGFGAKVIAYDIFKNPELEKKGYYVDSLDDLYKQADVISLHVPDVPANVHMINDKSIAEMKDGVVIVNCSRGRLVDTDAVIRGLDSGKIFGFVMDTYEDEVGVFNKDWEGKEFPDKRLADLIDRPNVLVTPHTAFYTTHAVRNMVVKAFNNNLKLINGEKPDSPVALNKNKF,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,l-threose,6,0.06105599,0.033682074,0.073860615,0.050761588,0.14953706,0.056574017,0.39259955,0.1819291 +fold1_MD_idx000646,kcat,RealKcat,MKNVGFIGWRGMVGSVLMQRMVEERDFDAIRPVFFSTSDLGQAAPSFGGTTGTLQDAFDLEALKALDIIVTCQGGDYTNEIYPKLRESGWQGYWIDAASSLRMKDDAIIILDPVNQDVITDGLNNGIRTFVGGNCTVSLMLMSLGGLFANDLVDWVSVATYQAASGGGARHMRELLTQMGHLYGHVADELATPSSAILDIERKVTTLTRSGELPVDNFGVPLAGSLIPWIDKQLDNGQSREEWKGQAETNKILNTSSVIPVDGLCVRVGALRCHSQAFTIKLKKDVSIPTVEELLAAHNPWAKVVPNDREITMRELTPAAVTGTLTTPVGRLRKLNMGPEFLSAFTVGDQLLWGAAEPLRRMLRQLA,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,l-threose,6,0.023017157,0.02871005,0.05211123,0.099319205,0.19308186,0.079202354,0.50616723,0.018390832 +fold1_WT_idx000649,kcat,RealKcat,MDVTAKYELIGLMAYPIRHSLSPEMQNKALEKAGLPFTYMAFEVDNDSFPGAIEGLKALKMRGTGVSMPNKQLACEYVDELTPAAKLVGAINTIVNDDGYLRGYNTDGTGHIRAIKESGFDIKGKTMVLLGAGGASTAIGAQGAIEGLKEIKLFNRRDEFFDKALAFAQRVNENTDCVVTVTDLADQQAFAEALASADILTNGTKVGMKPLENESLVNDISLLHPGLLVTECVYNPHMTKLLQQAQQAGCKTIDGYGMLLWQGAEQFTLWTGKDFPLEYVKQVMGFGA,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,d-ribulose,7,0.014951351,0.020276643,0.022249406,0.05049408,0.027980609,0.023952022,0.020585047,0.81951076 +fold1_MD_idx000655,kcat,RealKcat,MLPKLVITHRVHDEILQLLAPHCELMTNQTDSTLTREEILRRCRDAQAMMAFMPDRVDADFLQACPELRVVGCALKGFDNFDVDACTARGVWLTFVPDLLTVPTAELAIGLAVGLGRHLRAADAFVRSGEFQGWQPQFYGTGLDNATVGILGMGAIGLAMADRLQGWGATLQYHERKALDTQTEQRLGLRQVACSELFASSDFILLALPLNADTQHLVNAELLALVRPGALLVNPCRGSVVDEAAVLAALERGQLGGYAADVFEMEDWARADRPRLIDPALLAHPNTLFTPHIGSAVRAVRLEIERCAAQNIIQVLAGARPINAANRLPKAEPAAC,O=P(=O)[O-],d-xylulose,4,0.013344321,0.02314725,0.16175467,0.069701605,0.6837473,0.022818256,0.014398998,0.01108766 +fold1_WT_idx000655,kcat,RealKcat,MNRWGLIGASTIAREWVIGAIRATGGEVVSMMSTSAERGAAYATENGIGKSVTSVEELVGDPDVDAVYVSTTNELHREQTLAAIRAGKHVLCEKPLAMTLEDAREMVVAAREAGVVLGTNHHLRNAAAHRAMRDAIAEGRIGRPIAARVFHAVYLPPHLQGWRLERPEAGGGVILDITVHDADTLRFVLNDDPAEAVAISHSAGMGKEGVEDGVMGGVRFQSGVIAQFHDAFTTKFAETGFEVHGTEGSLIGRNVMTQKPVGTVTLRNAEGESQLPLDPANLYETALAAFHSAIEGHGQPSATGEDGVWSLATGLAVVKAAATGQAAEIETGL,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,d-xylulose,6,0.034439005,0.038023826,0.050271396,0.044764396,0.21607445,0.16796082,0.42709565,0.021370392 +fold1_MD_idx000680,kcat,RealKcat,MDLSAASHRIPLSDGNSIPIIGLGTYSEPKSTPKGACATSVKVAIDTGYRHIDGAYIYQNEHEVGEAIREKIAEGKVRREDIFYCGKLWATNHVPEMVRPTLERTLRVLQLDYVDLYIIEVPMAFKPGDEIYPRDENGKWLYHKSNLCATWEAMEACKDAGLVKSLGVSNFNRRQLELILNKPGLKHKPVSNQVECHPYFTQPKLLKFCQQHDIVITAYSPLGTSRNPIWVNVSSPPLLKDALLNSLGKRYNKTAAQIVLRFNIQRGVVVIPKSFNLERIKENFQIFDFSLTEEEMKDIEALNKNVRFFELLMWRDHPEYPFHDEY,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,nadp+,2,0.11903608,0.08481313,0.5854044,0.12374426,0.040558815,0.021738727,0.012232956,0.012471592 +fold1_MD_idx000684,kcat,RealKcat,MNKISQRLLFLFLHFYTIVCFIQNNTQKTFHNVLHNEQIRGKEKAFYRKEKRENIFIGNKMKHLNNMNNTHNNNHYMEKEEQDASNIYKIKEENKNEDICFIAGIGDTNGYGWGIAKELSKRNVKIIFGIWPPVYNIFMKNYKNGKFDNDMIIDKDKKMNILDMLPFDASFDTANDIDEETKNNKRYNMLQNYTIEDVANLIHQKYGKINMLVHSLADAKEVQKDLLNTSRKGYLDALSKSSYSLISLCKYFVNIMKPQSSIISLTYHASQKVVPGYGGGMSSAKAALESDTRVLAYHLGRNYNIRINTISAGPLKSRAATAINKLNNTYENNTNQNKNRNSHDVHNIMNNSGEKEEKKNSASQNYTFIDYAIEYSEKYAPLRQKLLSTDIGSVASFLLSRESRAITGQTIYVDNGLNIMFLPDDIYRNENE,C/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,xylitol,4,0.03001934,0.04405394,0.05138871,0.13353501,0.62689155,0.054692835,0.03944389,0.019974658 +fold1_MD_idx000687,kcat,RealKcat,MNKISQRLLFLFLHFYTIVCFIQNNTQKTFHNVLHNEQIRGKEKAFYRKEKRENIFIGNKMKHLNNMNNTHNNNHYMEKEEQDASNIYKIKEENKNEDICFIAGIGDTNGYGWGIAKELSKRNVKIIFGIWPPVYNIFMKNYKNGKFDNDMIIDKDKKMNILDMLPFDASFDTANDIDEETKNNKRYNMLQNYTIEDVANLIHQKYGKINMLVHSLANAKEVQKDLLNTSRKGYLDALSKSSYSLISLCKYFVNIMKPQSSIISLTYHASQKVVPGYGGGMSSAKAALESDTRVLAYHLGRNYNIRINTISAGPLKSRAATAINKLNNTYENNTNQNKNRNSHDVHNIMNNSGEKEEKKNSASQNYTIIDYAIEYSEKYAPLRQKLLSTDIGSVASFLLSRESRAITGQTIYVDNGLNIMFLPDDIYRNENE,C/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,nad+,4,0.03192382,0.048232816,0.058014203,0.18420923,0.54782915,0.059372872,0.048652466,0.021765457 +fold1_WT_idx000690,kcat,RealKcat,MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAHVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,nadp+,1,0.012169815,0.77402025,0.13883816,0.03242704,0.013327968,0.009777974,0.011066528,0.008372231 +fold1_WT_idx000692,kcat,RealKcat,MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEATKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAVEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,l-erythrulose,2,0.017582186,0.12348624,0.7127192,0.08981586,0.019725394,0.013034142,0.012258866,0.011378201 +fold1_MD_idx000693,kcat,RealKcat,ADNLAEFHVQNQECDSCHTPDGELSNDSLTYENTQCVSCHGTLEEVAETTKHEHYNAHASHFPGEVACTSCHSAHEKSMVYCDSCHSFDFNMPYAKKWQRDEPTIAELAKDKSERQAALASAPHDTVDVVVVGSGGAGFSAAISATDSGAKVILIEKEPVIGGNAKLAAGGMNAAWTDQQKAKKITDSPELMFEDTMKGGQNINDPALVKVLSSHSKDSVDWMTAMGADLTDVGMMGGASVNRAHRPTGGAGVGAHVVQVLYDNAVKRNIDLRMNTRGIEVLKDDKGTVKGILVKGMYKGYYWVKADAVILATGGFAKNNERVAKLDPSLKGFISTNQPGAVGDGLDVAENAGGALKDMQYIQAHPTLSVKGGVMVTEAVRGNGAILVNREGKRFVNEITTRDKASAAILAQTGKSAYLIFDDSVRKSLSKIDKYIGLGVAPTADSLVKLGKMEGIDGKALTETVARYNSLVSSGKDTDFERPNLPRALNEGNYYAIEVTPGVHYTMGGVMIDTKAEVMNAKKQVIPGLYGAGEVTGGVHGANRLGGNAISDIITFGRLAGEEAAKYSKKN,O=C([O-])/C=C/C(=O)[O-],d-erythrose,6,0.032192644,0.020920519,0.033875518,0.040907744,0.116411805,0.045974974,0.6722841,0.03743268 +fold1_WT_idx000696,kcat,RealKcat,MNSPQNVSTKKVTVTGAAGQISYSLLWRIANGEVFGTDTPVELKLLEIPQALGGAEGVAMELLDSAFPLLRNITITADANEAFDGANAAFLVGAKPRGKGEERADLLANNGKIFGPQGKAINDNAADDIRVLVVGNPANTNALIASAAAPDVPASRFNAMMRLDHNRAISQLATKLGRGSAEFNNIVVWGNHSATQFPDITYATVGGEKVTDLVDHDWYVEEFIPRVANRGAEIIEVRGKSSAASAASSAIDHMRDWVQGTEAWSSAAIPSTGAYGIPEGIFVGLPTVSRNGEWEIVEGLEISDFQRARIDANAQELQAEREAVRDLL,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,l-ribulose,6,0.032611888,0.023303432,0.033831302,0.028895162,0.095630944,0.036404334,0.7262916,0.023031307 +fold1_WT_idx000697,kcat,RealKcat,MNSPQNVSTKKVTVTGAAGQISYSLLWRIANGEVFGTDTPVELKLLEIPQALGGAEGVAMELLDSAFPLLRNITITADANEAFDGANAAFLVGAKPRGKGEERADLLANNGKIFGPQGKAINDNAADDIRVLVVGNPANTNALIASAAAPDVPASRFNAMMRLDHNRAISQLATKLGRGSAEFNNIVVWGNHSATQFPDITYATVGGEKVTDLVDHDWYVEEFIPRVANRGAEIIEVRGKSSAASAASSAIDHMRDWVQGTEAWSSAAIPSTGAYGIPEGIFVGLPTVSRNGEWEIVEGLEISDFQRARIDANAQELQAEREAVRDLL,O=C([O-])C[C@H](O)C(=O)[O-],"1,4-dibromo-2,3-butanedione",6,0.04277221,0.04798167,0.040082265,0.039818764,0.068359956,0.041377876,0.6733469,0.04626037 +fold1_WT_idx000703,kcat,RealKcat,MFATRQAFNLFQKRAFSASARQSSKVAILGAAGGIGQPLSLLMKLNPRVTELALYDIRGGPGVAADLSHINTNSTVTGYQPTPEGLRDALKGSEIVLIPAGVPRKRGMTRDDLFNTNASIVRDLAKAAADACPNANILVISNPVNSTVPIVAEVFKSKGVYNPKRLFGVTTLDVVRASRFISEVKNTDPANEEVTVVGGHSGVTIVPLISQSNHPDIEGETRDKLVNRIQFGGDEGVKAKDGAGSAALSMAFAGARSPSLCSSGQGVKGVVKPSFVDSPLYKDQGIDFFASRVELGPNGAEKVLPVGKVSPYEEKLLEAAFADLKKNIQKGIDFVKNNP,O=C([O-])C[C@H](O)C(=O)[O-],retinol,7,0.05004333,0.014611363,0.02484584,0.013271846,0.018285895,0.0128939245,0.012690729,0.85335714 +fold1_WT_idx000723,kcat,RealKcat,MSDQVSLGVVGIGKIARDQHLPAIDAEPGFKLTACASRHAEVTGVRNYRDLRALLAAERELDAVSLCAPPQVRYAQARAALEAGKHVMLEKPPGATLGEVAVLEALARERGLTLFATWHSRCASAVEPAREWLATRAIRAVQVRWKEDVRRWHPGQQWIWEPGGLGVFDPGINALSIVTRILPRELVLREATLIVPSDVQTPIAAELDCADTDGVPVRAEFDWRHGPVEQWEIAVDTADGVLAISRGGAQLSIAGEPVELGPEREYPALYAHFHALIARGESDVDVRPLRLVADAFLFGRRVQTDAFGR,OC1OC[C@H](O)[C@H](O)[C@H]1O,nadh,5,0.01742333,0.018258143,0.02312247,0.08448504,0.2312671,0.5498797,0.05993288,0.015631385 +fold1_WT_idx000725,kcat,RealKcat,MSDQVSLGVVGIGKIARDQHLPAIDAEPGFKLTACASRHAEVTGVRNYRDLRALLAAERELDAVSLCAPPQVRYAQARAALEAGKHVMLEKPPGATLGEVAVLEALARERGLTLFATWHSRCASAVEPAREWLATRAIRAVQVRWKEDVRRWHPGQQWIWEPGGLGVFDPGINALSIVTRILPRELVLREATLIVPSDVQTPIAAELDCADTDGVPVRAEFDWRHGPVEQWEIAVDTADGVLAISRGGAQLSIAGEPVELGPEREYPALYAHFHALIARGESDVDVRPLRLVADAFLFGRRVQTDAFGR,OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@H]1O,nad+,4,0.024492707,0.019952578,0.047005013,0.04498622,0.39974785,0.38558534,0.058340777,0.019889522 +fold1_MD_idx000726,kcat,RealKcat,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTATDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGVIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,CSCC[C@H](N)C(=O)O,nad+,4,0.016134676,0.022123925,0.039687827,0.07382574,0.74788356,0.06612376,0.018567631,0.01565289 +fold1_MD_idx000737,kcat,RealKcat,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFILGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,N[C@@H](Cc1ccccc1)C(=O)O,quercetin,5,0.015814848,0.024733549,0.027472,0.1278047,0.34594426,0.4246788,0.018966518,0.014585347 +fold1_MD_idx000738,kcat,RealKcat,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFIAGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,N[C@@H](Cc1ccc(O)cc1)C(=O)O,nad+,5,0.01505337,0.022738287,0.021680273,0.116281174,0.3302423,0.4616382,0.01924938,0.013116998 +fold1_MD_idx000743,kcat,RealKcat,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFIVGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,CC(C)C[C@H](N)C(=O)O,d-mannitol,4,0.019467868,0.038387056,0.030775327,0.29559973,0.49840117,0.07615559,0.023469446,0.017743843 +fold1_MD_idx000748,kcat,RealKcat,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFIAGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,CSCC[C@H](N)C(=O)O,d-allitol,4,0.014288607,0.021218227,0.035340052,0.080181666,0.75812036,0.05902604,0.017739726,0.0140852695 +fold1_WT_idx000751,kcat,RealKcat,MGSTPTDLPGEDVADNRSGVGGGISDVYGEDSATLDQLVTPWVTSVASGYTLMRDPRYNKGLAFTDKERDAHYLTGLLPPVILSQDVQERKVMHNLRQYTVPLQRYMALMDLQERNERLFYKLLIDNVEELLPVVYTPTVGEACQKYGSIFRKPQGLYISLNEKGKILEVLKNWPQRGIQVIVVTDGERILGLGDLGCQGMGIPVGKLSLYTALGGIRPSACLPITIDVGTNNEKLLNDEFYIGLKQRRATGQEYAEFLHEFMCAVKQNYGEKVLVQFEDFANHNAFDLLSKYSDSHLVFNDDIQGTASVVLAGLIAAQKVLGKKLADHTFLFLGAGEAGTGIAELIALKISKETGAPITETRKKIWLVDSKGLIVSSRKESLQHFKQPWAHEHKPVKDLIGAVNAIKPTVLIGTSGVGQTFTKEVVEAMATNNEKPLILALSNPTSQAECTAEQAYTWTKGRAIFGSGSPFDPVVYDGKTYLPGQANNCYIFPGLGLGLIMSGAIRVRDDMLLAASEALAAQVTEEHYANGLIYPPFSNIREISANIAACVAAKTYDLGLASNLPRAKDLVKFAESSMYSPVYRNYR,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,d-altritol,6,0.027666006,0.02374308,0.044582143,0.040773608,0.035181083,0.33667427,0.48050648,0.010873255 +fold1_MD_idx000755,kcat,RealKcat,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFILGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,CCC(C)C(=O)C(=O)[O-],d-mannitol,4,0.021892246,0.033485647,0.035158027,0.14377688,0.3871345,0.33124468,0.029188475,0.018119544 +fold1_WT_idx000766,kcat,RealKcat,MNKNKNIGIILAGGVGSRMGLGYPKQFSKIAGKTALEHTLAIFQEHKEIDEIIIVSERTSYRRIEDIVSKLDFSKVNRIIFGGKERSDSTLSAITALQDEPENTKLIIHDAVRPLLATEIISECIAKLDKYNAVDVAIPAVDTIVHVNNDTQEIIKIPKRAEYYQGQTPQAFKLGTLKKAYDIYTQGGIEGTCDCSIVLKTLPEERVGIVSGSETNIKLTRPVDLFIADKLFQSRSHFSLRNITSIDRLYDMKDQVLVVIGGSYGIGAHIIDIAKKFGIKTYSLSRSNGVDVGDVKSIEKAFAEIYAKEHKIDHIVNTAAVLNHKTLVSMSYEEILTSINVNYTGMINAVITAYPYLKQTHGSFLGFTSSSYTRGRPFYAIYSSAKAAVVNLTQAISEEWLPDNIKINCVNPERTKTPMRTKAFGIEPEGTLLDAKTVAFASLVVLASRETGNIIDVVLKDEEYITNILADLYK,O=C(CO)[C@H](O)[C@H](O)CO,1-(4-hydroxyphenyl)-2-aminoethanol,4,0.04409886,0.059996616,0.06175918,0.13019542,0.31127858,0.31116837,0.054700162,0.026802724 +fold1_MD_idx000771,kcat,RealKcat,MSLVEKTSIIKDFTLFEKMSEHEQVVFCNDPATGLRAIIAIHDTTLGPALGGCRMQPYNSVEEALEDALRLSKGMTYKCAASDVDFGGGKAVIIGDPQKDKSPELFRAFGQFVDSLGGRFYTGTDMGTNMEDFIHAMKETNCINGVPEAYGGGGDSSIPTAMGVLYGIKATNKMLFGKDDLGGVTYAIQGLGKVGYKVAEGLLEEGAHLFVTDINEQTLEAIQEKAKTTSGSVTVVASDEIYSQEADVFVPCAFGGVVNDETMKQFKVKAIAGSANNQLLTEDHGRHLADKGILYAPDYIVNSGGLIQVADELYEVNKERVLAKTKHIYDAILEVYQQAELDQITTMEAANRMCEQRMAARGRRNSFFTSSVKPKWDIRN,N[C@@H](Cc1ccc(O)cc1)C(=O)O,prostaglandin e2,5,0.03426794,0.033094052,0.04173802,0.08735244,0.13324997,0.6256264,0.02594453,0.018726686 +fold1_WT_idx000776,kcat,RealKcat,MALKVATVAGSAAKAVLGPALLCRPWEVLGAHEVPSRNIFSEQTIPPSAKYGGRHTVTMIPGDGIGPELMLHVKSVFRHACVPVDFEEVHVSSNADEEDIRNAIMAIRRNRVALKGNIETNHNLPPSHKSRNNILRTSLDLYANVIHCKSLPGVVTRHKDIDILIVRENTEGEYSSLEHESVAGVVESLKIITKAKSLRIAEYAFKLAQESGRKKVTAVHKANIMKLGDGLFLQCCREVAARYPQITFENMIVDNTTMQLVSRPQQFDVMVMPNLYGNIVNNVCAGLVGGPGLVAGANYGHVYAVFETATRNTGKSIANKNIANPTATLLASCMMLDHLKLHSYATSIRKAVLASMDNENMHTPDIGGQGTTSEAIQDVIRHIRVINGRAVEA,O=C(O)CC(C(=O)O)C(O)C(=O)O,nad+,5,0.09143185,0.07982938,0.17473713,0.15011156,0.083672576,0.35948485,0.035291795,0.0254409 +fold1_MD_idx000783,kcat,RealKcat,MDQTCSLESFLNHVQKRDPHQTEFAQAVREVMTTLWPFLEQNPRYRHMSLLERLVEPERVIQFRVVWLDDKNQVQVNRAWRVQFNSAIGPYKGGMRFHPSVNLSILKFLGFEQTFKNALTTLPMGGGKGGSDFDPKGKSEGEVMRFCQALMTELYRHLGPDTDVPAGDIGVGGREVGFMAGMMRKLSNNSSCVFTGKGLSFGGSLIRPEATGYGLVYFTEAMLKRHGLGFEGMRVAVSGSGNVAQYAIEKAMAFGARVVTASDSSGTVVDESGFTPEKLARLCEIQASRDGRVADYAREFGLTYLEGQQPWSVPVDIALPCATQNELDVDAARVLIANGVKAVAEGANMPTTIEATDLFLEAGVLFAPGKAANAGGVATSGLEMAQNAARLSWKAEKVDARLHHIMLDIHHACVEYGGDNKHTNYVQGANIAGFVKVADAMLAQGVI,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,nadph,6,0.0700382,0.022710737,0.05262124,0.07683899,0.07036154,0.14457662,0.5219854,0.0408673 +fold1_WT_idx000784,kcat,RealKcat,MGKHIRILKNQYLQFMSKRCIQSKAAFNICGKINVENPIVELDGDEMTRIIWKDIKEKLILPYVNLKIKYFDLSIENRDKTNDQVTIEAAEEIKKTSVGIKCATITPDAARVKEFNLKEMWKSPNGTIRNILDGTVFRTPILIKNIPKLVPNWKKPIVIGRHAYADQYKQKSLKIEKSGKFEIVFTPDDNSQVLRETVFHFKSPGVCLGMYNTEESIRNFALSCFQYALDLKMPVYMSTKSTILKIYDGLFKDIFDEIYEKQFKKSFEQHNLWYEHKLIDDMVAQVLKSEGGFLWACKNYDGDIQSDAVAQGYGSLGLMSSVLLCPDGVTCVSEAAHGTVTRHYRAYQKGEKTSTNPIASIFAWTKGLEHRAKLDKNDNLKQFCYALEKACIETVEDGLMSKDLAGCIKGIKNVTEKDYIFTQDLINAINEKLKLKILQNQSKNDPQATSYKLKNDNWNFYAPQEHST,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,nadph,4,0.063054174,0.09572174,0.09399197,0.15158707,0.21239297,0.14743584,0.21234429,0.023471953 +fold1_WT_idx000789,kcat,RealKcat,MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGRHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL,O=C(O)CCC(=O)C(=O)O,nadph,3,0.017071586,0.022895025,0.050462443,0.50737053,0.14489958,0.16216287,0.07234159,0.022796338 +fold1_MD_idx000795,kcat,RealKcat,MTDVTGAPADVLHTLFHSDQGGHEQVVLCQDRASGLKAVIALHSTALGPALGGTRFYPYANEAEAVADALNLARGMSYKNAMAGLEHGGGKAVIIGDPEQIKSEELLLAYGRFVASLGGRYVTACDVGTYVADMDVVARECRWTTGRSPENGGAGDSSVLTSFGVYQGMRAAAQHLWGDPTLRDRTVGIAGVGKVGHHLVEHLLAEGAHVVVTDVRKDVVRSLTERHPSVVAVADTDALIRVENLDIYAPSALGGALNDETVPVLTAKVVCGAANNQLAHPGVEKDLADRGILYAPDYVVNAGGVIQVADELHGFDFDRCKAKAAKIYDTTLAIFARAKEDGIPPAAAADRIAEQRMAEARARR,CC(C)[C@H](N)C(=O)O,nadp+,5,0.0586362,0.04858033,0.28935072,0.06368114,0.17909731,0.29550987,0.033753958,0.031390544 +fold1_MD_idx000798,kcat,RealKcat,MKRHYEAVVIGGGIIGSAIAYYLAKENKNTALFESGTMGGRTTSAAAGMLGAHAECEERDAFFDFAMHSQRLYKGLGEELYALSGVDIRQHNGGMFKLAFSEEDVLQLRQMDDLDSVSWYSKEEVLEKEPYASGDIFGASFIQDDVHVEPYFVCKAYVKAAKMLGAEIFEHTPVLHVERDGEALFIKTPSGDVWANHVVVASGVWSGMFFKQLGLNNAFLPVKGECLSVWNDDIPLTKTLYHDFCYIVPRKSGRLVVGATMKPGDWSETPDLGGLESVMKKAKTMLPAIQNMKVDRFWAGLRPGTKDGKPYIGRHPEDSRILFAAGHFRNGILLAPATGALISDLIMNKEVNQDWLHAFRIDRKEAVQI,O=O,nadph,4,0.0205621,0.027889833,0.052361626,0.22363654,0.6113369,0.02837797,0.0189434,0.016891716 +fold1_WT_idx000803,kcat,RealKcat,MSMLSRRLFSTSRLAAFSKIKVKQPVVELDGDEMTRIIWDKIKKKLILPYLDVDLKYYDLSVESRDATSDKITQDAAEAIKKYGVGIKCATITPDEARVKEFNLHKMWKSPNGTIRNILGGTVFREPIVIPRIPRLVPRWEKPIIIGRHAHGDQYKATDTLIPGPGSLELVYKPSDPTTAQPQTLKVYDYKGSGVAMAMYNTDESIEGFAHSSFKLAIDKKLNLFLSTKNTILKKYDGRFKDIFQEVYEAQYKSKFEQLGIHYEHRLIDDMVAQMIKSKGGFIMALKNYDGDVQSDIVAQGFGSLGLMTSILVTPDGKTFESEAAHGTVTRHYRKYQKGEETSTNSIASIFAWSRGLLKRGELDNTPALCKFANILESATLNTVQQDGIMTKDLALACGNNERSAYVTTEEFLDAVEKRLQKEIKSIE,O=C(O)CC(C(=O)O)C(O)C(=O)O,20alpha-hydroxy-4-pregnen-3-one,5,0.021310508,0.025429502,0.07432774,0.33239448,0.106932625,0.36743072,0.047038194,0.025136203 +fold1_MD_idx000813,kcat,RealKcat,MRVVVIGAGVIGLSTALCIHERYHSVLQPLDVKVYADRFTPFTTTDVAAGLWQPYTSEPSNPQEANWNQQTFNYLLSHIGSPNAANMGLTPVSGYNLFREAVPDPYWKDMVLGFRKLTPRELDMFPDYRYGWFNTSLILEGRKYLQWLTERLTERGVKFFLRKVESFEEVARGGADVIINCTGVWAGVLQPDPLLQPGRGQIIKVDAPWLKNFIITHDLERGIFNSPYIIPGLQAVTLGGTFQVGNWNEINNIQDHNTIWEGCCRLEPTLKDAKIVGEYTGFRPVRPQVRLEREQLRFGSSNTEVIHNYGHGGYGLTIHWGCALEVAKLFGKVLEERNLLTMPPSHL,CSCC[C@@H](N)C(=O)O,sepiapterin,5,0.010981273,0.016675223,0.022192372,0.023615576,0.1462499,0.7572795,0.013915462,0.009090691 +fold1_MD_idx000821,kcat,RealKcat,MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTRDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL,C[C@@H](N)C(=O)O,nadph,4,0.017741928,0.030485883,0.027979393,0.093496166,0.44747463,0.21238726,0.13315563,0.037279103 +fold1_WT_idx000822,kcat,RealKcat,MAQADIALIGLAVMGQNLILNMNDHGFVVCAFNRTVSKVDDFLANEAKGTKVLGAHSLEEMVSKLKKPRRIILLVKAGQAVDNFIEKLVPLLDIGDIIIDGGNSEYRDTMRRCRDLKDKGILFVGSGVSGGEDGARYGPSLMPGGNKEAWPHIKAIFQGIAAKVGTGEPCCDWVGDDGAGHFVKMVHNGIEYGDMQLICEAYHLMKDVLGLGHKEMAKAFEEWNKTELDSFLIEITASILKFQDADGKHLLPKIRDSAGQKGTGKWTAISALEYGVPVTLIGEAVFARCLSSLKDERIQASKKLKGPQNIPFEGDKKSFLEDIRKALYASKIISYAQGFMLLRQAATEFGWTLNYGGIALMWRGGCIIRSVFLGKIKDAFDRNPGLQNLLLDDFFKSAVENCQDSWRRAISTGVQAGIPMPCFTTALSFYDGYRHAMLPANLIQAQRDYFGAHTYELLAKPGQFIHTNWTGHGGSVSSSSYNA,O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,l-glyceraldehyde,4,0.02101226,0.07074288,0.032680675,0.21157439,0.30562368,0.30422527,0.032585233,0.021555679 +fold1_WT_idx000823,kcat,RealKcat,MAQADIALIGLAVMGQNLILNMNDHGFVVCAFNRTVSKVDDFLANEAKGTKVVGAQSLKEMVSKLKKPRRIILLVKAGQAVDDFIEKLVPLLDTGDIIIDGGNSEYRDTTRRCRDLKAKGILFVGSGVSGGEEGARYGPSLMPGGNKEAWPHIKTIFQGIAAKVGTGEPCCDWVGDEGAGHFVKMVHNGIEYGDMQLICEAYHLMKDVLGMAQDEMAQAFEDWNKTELDSFLIEITANILKFQDTDGKHLLPKIRDSAGQKGTGKWTAISALEYGVPVTLIGEAVFARCLSSLKDERIQASKKLKGPQKFQFDGDKKSFLEDIRKALYASKIISYAQGFMLLRQAATEFGWTLNYGGIALMWRGGCIIRSVFLGKIKDAFDRNPELQNLLLDDFFKSAVENCQDSWRRAVSTGVQAGIPMPCFTTALSFYDGYRHEMLPASLIQAQRDYFGAHTYELLAKPGQFIHTNWTGHGGTVSSSSYNA,O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,nadph,5,0.015949238,0.051650964,0.023313262,0.19359113,0.07516989,0.59094024,0.028380308,0.02100493 +fold1_MD_idx000824,kcat,RealKcat,MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTFGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL,C[C@@H](N)C(=O)O,dimethylglyoxal,6,0.019072749,0.030984074,0.028869452,0.23892063,0.19246712,0.13006544,0.3205294,0.039091118 +fold1_WT_idx000825,kcat,RealKcat,MAQADIALIGLAVMGQNLILNMNDHGFVVCAFNRTVSKVDDFLANEAKGTKVLGAHSLEEMVSKLKKPRRIILLVKAGQAVDNFIEKLVPLLDIGDIIIDGGNSEYRDTMRRCRDLKDKGILFVGSGVSGGEDGARYGPSLMPGGNKEAWPHIKAIFQGIAAKVGTGEPCCDWVGDDGAGHFVKMVHNGIEYGDMQLICEAYHLMKDVLGLGHKEMAKAFEEWNKTELDSFLIEITASILKFQDADGKHLLPKIRDSAGQKGTGKWTAISALEYGVPVTLIGEAVFARCLSSLKDERIQASKKLKGPQNIPFEGDKKSFLEDIRKALYASKIISYAQGFMLLRQAATEFGWTLNYGGIALMWRGGCIIRSVFLGKIKDAFDRNPGLQNLLLDDFFKSAVENCQDSWRRAISTGVQAGIPMPCFTTALSFYDGYRHAMLPANLIQAQRDYFGAHTYELLAKPGQFIHTNWTGHGGSVSSSSYNA,O=C(O)C[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,nadp+,4,0.022021865,0.057453897,0.036278177,0.27563068,0.443769,0.11000761,0.031586014,0.023252701 +fold1_WT_idx000827,kcat,RealKcat,MSMDVGVVGLGVMGANLALNIAEKGFKVAVFNRTYSKSEEFMKANASAPFAGNLKAFETMEAFAASLKKPRKALILVQAGAATDSTTEQLKKVFEKGDILVDTGNAHFKDQGRRAQQLEAAGLRFLGMGISGGEEGARKGPAFFPGGTLSVWEEIRPIVEAAAAKADDGRPCVTMNGSGGAGSCVKMYHNSGEYAILQIWGEVFDILRAMGLNNDEVAAVLEDWKSKNFLKSYMLDISIAAARAKDKDGSYLTEHVMDRIGSKGTGLWSAQEALEIGVPAPSLNMAVVSRQFTMYKTERQANASNAPGITQSPGYTLKNKSPSGPEIKQLYDSVCIAIISCYAQMFQCLREMDKVHNFGLNLPATIATFRAGCILQGYLLKPMTEAFEKNPNISNLMCAFQTEIRAGLQNYRDMVALITSKLEVSIPVLSASLNYVTAMFTPTLKYGQLVSLQRDVFGRHGYERVDKDGRESFQWPELQ,O=C(O)C[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,nad+,3,0.11047587,0.05276013,0.08251614,0.359182,0.0756105,0.2378577,0.048727605,0.032870058 +fold1_MD_idx000827,kcat,RealKcat,MTDLEKPNLAGHMFDVGLIGGGISGLAAAKLLSEYKINVLVLEARDRVGGRTYTVRNEHVKWVDVGGAYVGPTQNRILRLSKELGIETYKVNVNERLVQYVKGKTYPFRGAFPPVWNPLAYLDYNNLWRTMDEMGKEIPVDAPWQARHAQEWDKMTMKDLIDKICWTKTAREFAYLFVNINVTSEPHEVSALWFLWYVRQCGGTARIFSVTNGGQERKFVGGSGQVSEQIMGLLGDKVKLSSPVTYIDQTDDNIIVETLNHEHYECKYVISAIPPILTAKIHFKPELPPERNQLIQRLPMGAVIKCMVYYKEAFWKKKDYCGCMIIEDEEAPIAITLDDTKPDGSLPAIMGFILARKADRQAKLHKDIRKRKICELYAKVLGSQEALYPVHYEEKNWCEEQFSGGCYTAYFPPGIMTQYGRVIRQPVGRIYFAGTETATQWSGYMEGAVEAGERAAREVLNALGKVAKKDIWVEEPESKDVPAIEITHTFLERNLPSVPGLLKITGVSTSVALLCFVLYKIKKLPC,NCCc1c[nH]c2ccc(O)cc12,nad+,1,0.022598054,0.49304497,0.04596773,0.05228074,0.28812334,0.058588326,0.023433892,0.015962865 +fold1_MD_idx000830,kcat,RealKcat,MTDLEKPNLAGHMFDVGLIGGGISGLAAAKLLSEYKINVLVLEARDRVGGRTYTVRNEHVKWVDVGGAYVGPTQNRILRLSKELGIETYKVNVNERLVQYVKGKTYPFRGAFPPVWNPLAYLDYNNLWRTMDEMGKEIPVDAPWQARHAQEWDKMTMKDLIDKICWTKTAREFAYLFVNINVTSEPHEVSALWFLWYVRQCGGTARIFSVTNGGQERKFVGGSGQVSEQIMGLLGDKVKLSSPVTYIDQTDDNIIVETLNHEHYECKYVISAIPPILTAKIHFKPELPPERNQLIQRLPMGAVIKCMVYYKEAFWKKKDYCGCMIIEDEEAPIAITLDDTKPDGSLPAIMGFILARKADRQAKLHKDIRKRKICELYAKVLGSQEALYPVHYEEKNWCEEQYSGGCFTAYFPPGIMTQYGRVIRQPVGRIYFAGTETATQWSGYMEGAVEAGERAAREVLNALGKVAKKDIWVEEPESKDVPAIEITHTFLERNLPSVPGLLKITGVSTSVALLCFVLYKIKKLPC,NCCc1ccccc1,d-xylose,1,0.026984273,0.37006137,0.07012115,0.12287764,0.334235,0.03388501,0.024869593,0.016965955 +fold1_MD_idx000831,kcat,RealKcat,MTDLEKPNLAGHMFDVGLIGGGISGLAAAKLLSEYKINVLVLEARDRVGGRTYTVRNEHVKWVDVGGAYVGPTQNRILRLSKELGIETYKVNVNERLVQYVKGKTYPFRGAFPPVWNPLAYLDYNNLWRTMDEMGKEIPVDAPWQARHAQEWDKMTMKDLIDKICWTKTAREFAYLFVNINVTSEPHEVSALWFLWYVRQCGGTARIFSVTNGGQERKFVGGSGQVSEQIMGLLGDKVKLSSPVTYIDQTDDNIIVETLNHEHYECKYVISAIPPILTAKIHFKPELPPERNQLIQRLPMGAVIKCMVYYKEAFWKKKDYCGCMIIEDEEAPIAITLDDTKPDGSLPAIMGFILARKADRQAKLHKDIRKRKICELYAKVLGSQEALYPVHYEEKNWCEEQASGGCYTAYFPPGIMTQYGRVIRQPVGRIYFAGTETATQWSGYMEGAVEAGERAAREVLNALGKVAKKDIWVEEPESKDVPAIEITHTFLERNLPSVPGLLKITGVSTSVALLCFVLYKIKKLPC,NCCc1ccc(O)cc1,nadp+,1,0.016304178,0.7568333,0.032187738,0.044263363,0.101666875,0.022860501,0.014880203,0.011003734 +fold1_WT_idx000844,kcat,RealKcat,MSEGPVKFEKNTVISVFGASGDLAKKKTFPALFGLFREGYLDPSTKIFGYARSKLSMEEDLKSRVLPHLKKPHGEADDSKVEQFFKMVSYISGNYDTDEGFDELRTQIEKFEKSANVDVPHRLFYLALPPSVFLTVAKQIKSRVYAENGITRVIVEKPFGHDLASARELQKNLGPLFKEEELYRIDHYLGKELVKNLLVLRFGNQFLNASWNRDNIQSVQISFKERFGTEGRGGYFDSIGIIRDVMQNHLLQIMTLLTMERPVSFDPESIRDEKVKVLKAVAPIDTDDVLLGQYGKSEDGSKPAYVDDDTVDKDSKCVTFAAMTFNIENERWEGVPIMMRAGKALNESKVEIRLQYKAVASGVFKDIPNNELVIRVQPDAAVYLKFNAKTPGLSNATQVTDLNLTYASRYQDFWIPEAYEVLIRDALLGDHSNFVRDDELDISWGIFTPLLKHIERPDGPTPEIYPYGSRGPKGLKEYMQKHKYVMPEKHPYAWPVTKPEDTKDN,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,d-ribose,6,0.06904636,0.06871958,0.08796134,0.10779803,0.15641697,0.09287248,0.38333112,0.03385413 +fold1_WT_idx000856,kcat,RealKcat,MDPKYQRVELNDGHFMPVLGFGTYAPPEVPRNRAVEVTKLAIEAGFRHIDSAYLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCTFFQPQMVQPALESSLKKLQLDYVDLYLLHFPMALKPGETPLPKDENGKVIFDTVDLSATWEVMEKCKDAGLAKSIGVSNFNCRQLEMILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSKDIVLVAHSALGTQRHKLWVDPNSPVLLEDPVLCALAKKHKQTPALIALRYQLQRGVVVLAKSYNEQRIRENIQVFEFQLTSEDMKVLDGLNRNYRYVVMDFLMDHPDYPFSDEY,CC(=O)C(C)=O,nadph,2,0.022909539,0.06281149,0.49227962,0.36176816,0.022201004,0.014308628,0.011694557,0.012026936 +fold1_MD_idx000861,kcat,RealKcat,MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPGRKSIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNSHSYCFEILERR,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,nadph,4,0.0145346355,0.015384074,0.017758215,0.021150654,0.8563455,0.05392653,0.01281766,0.008082667 +fold1_MD_idx000863,kcat,RealKcat,MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPGRKNIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNAHSYCFEILERR,N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2,nadph,4,0.017141758,0.021138791,0.024124555,0.024995646,0.7738025,0.10973373,0.018176133,0.01088687 +fold1_WT_idx000863,kcat,RealKcat,MSSKLHCVKLNDGHFIPALGFGTYKPKEVPKSKSLEAAHLAIDVGYRHIDTASAYQVEEEIGQAIQSKIKAGVVKREDMFITTKLWCSCFRTEMVRPALEKSLKNLQLDYVDLFLIHYPVPIKSSVDESPLDEKGKFLLDTVDFCDTWEMLEKCKDAGLVKSIGVSNFNHKQLERLLNKPGLKYKPVCNQVECHLYLNQSKLLDYCKSKDIVLVAYGALGTQRYKEWVDQNSPVLLDDPILCDVAKKNKRSPALIALRYLFQRGVVPLAQSFKENEMRENLQVFEFQLSPEDMKTLDGLNKNFRYLSAEFLADHPEYPFSEEY,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,nadph,3,0.02269733,0.075748414,0.109487034,0.69992054,0.066042624,0.010117169,0.008083467,0.007903341 +fold1_MD_idx000867,kcat,RealKcat,MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPGRKNIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNTHSYCFEILERR,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,nadph,4,0.014092555,0.015840214,0.017726118,0.022746954,0.8651639,0.042645317,0.013156792,0.008628144 +fold1_MD_idx000876,kcat,RealKcat,MNQQKSLTLIVALTTSYGIGRSNSLPWKLKKEISYFQRVTSFVPTFDSFESMNVVLMGRKTWESIPLQFRPLKGRINVVITRNESLDLGNGIHSAKSLDHALELLYRTYGSESSVQINRIFVIGGAQLYKAAMDHPKLDRIMATIIYKDIHCDVFFPLKFRDKEWSSVWKKEKHSDLESWVGTKVPHGKINEDGFDYEFEMWTRDL,N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2,nadph,5,0.01483993,0.01722627,0.021328561,0.02163078,0.025027901,0.52189666,0.36693537,0.011114587 +fold1_MD_idx000880,kcat,RealKcat,MASTPRIVIIGAGIVGTNLADELVTRGWNNITVLDQGPLNMPGGSTSHAPGLVFQTNPSKTMASFAKYTVEKLLSLTEDGVSCFNQVGGLEVATTETRLADLKRKLGYAAAWGIEGRLLSPAECQELYPLLDGENILGGLHVPSDGLASAARAVQLLIKRTESAGVTYRGSTTVTGIEQSGGRVTGVQTADGVIPADIVVSCAGFWGAKIGAMIGMAVPLLPLAQQYVKTTPVPAQQGRNDQPNGARLPILRHQDQDLYYREHGDRYGIGSYAHRPMPVDVDTLGAYAPETVSEHHMPSRLDFTLEDFLPAWEATKQLLPALADSEIEDGFNGIFSFTPDGGPLLGESKELDGFYVAEAVWVTHSAGVAKAMAELLTTGRSETDLGECDITRFEDVQLTPEYVSETSQQNFVEIYDVLHPLQPRLSPRNLRVSPFHARHKELGAFFLEAGGWERPYWFEANAALLKEMPAEWLPPARDAWSGMFSSPIAAAEAWKTRTAVAMYDMTPLKRLEVSGPGALKLLQELTTADLAKKPGAVTYTLLLDHAGGVRSDITVARLSEDTFQLGANGNIDTAYFERAARHQTQSGSATDWVQVRDTTGGTCCIGLWGPLARDLVSKVSDDDFTNDGLKYFRAKNVVIGGIPVTAMRLSYVGELGWELYTSADNGQRLWDALWQAGQPFGVIAAGRAAFSSLRLEKGYRSWGTDMTTEHDPFEAGLGFAVKMAKESFIGKGALEGRTEEASARRLRCLTIDDGRSIVLGKEPVFYKEQAVGYVTSAAYGYTVAKPIAYSYLPGTVSVGDSVDIEYFGRRITATVTEDPLYDPKMTRLRG,CN(C)CC(=O)O,nadph,5,0.037715234,0.042470083,0.23364128,0.122358546,0.07484435,0.40181214,0.048006635,0.039151765 +fold1_WT_idx000887,kcat,RealKcat,MNSKQQTVRLSDGHFIPVLGFGTYAPREVPKSKALEATKIAIDAGFRHIDSAAVYQNEKEVGLAIRSKIADGTVKREDIFYTSKVWCTFNHPERVQVCLEQSLKQLQLEYVDLYLIHFPMALKPEEDLKAKDENEKLLFDVVDICDTWKAMEKCKDAGLAKSIGVSNFNRRQLEKILNKPGLKHRPVCNQVECHPYLNQRKLLDFCKSKDIVLVAYSALGSHRETRCVDKSLPVLLADPVLCAIAKKYNWTPALIALRYQLERGVVVLAKSFTEKRIKENMQVFEFQLTSEDMKVLDGLNKNIRYMSGSRFQGHPDFPFLDEY,C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12,nadph,3,0.017009312,0.03583502,0.075672016,0.83454627,0.014268611,0.007993358,0.008008486,0.00666694 +fold1_MD_idx000887,kcat,RealKcat,STPAITLENPDIKYPLRLIDKEVVNHDTRRFRFALPSPEHILGLPVGQEIYLSARIDGNLVIRPYTPVSSDDDKGFVDLVIKVYFKDTHPKFPAGGKMSQYLESMKIGDTIEFRGPNGLLVYQGKGKFAIRPDKKSSPVIKTVKSVGMIAGGTGITPMLQVIRAIMKDPDDHTVCHLLFANQTEKDILLRPELEELRNEHSARFKLWYTVDRAPEAWDYSQGFVNEEMIRDHLPPPEEEPLVLMCGPPPMIQYACLPNLERVGHPKERCFAF,[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+3],nadph,6,0.03104612,0.028942835,0.035254072,0.032017626,0.030126207,0.09462456,0.67820764,0.06978098 +fold1_MD_idx000891,kcat,RealKcat,STPAITLENPDIKYPLRLIDKEVVNHDTRRFRFALPSPEHILGLPVGQHIYLSARIDGNLVIAPYTPVSSDDDKGFVDLVIKVYFKDTHPKFPAGGKMSQYLESMKIGDTIEFRGPNGLLVYQGKGKFAIRPDKKSSPVIKTVKSVGMIAGGTGITPMLQVIRAIMKDPDDHTVCHLLFANQTEKDILLRPELEELRNEHSARFKLWYTVDRAPEAWDYSQGFVNEEMIRDHLPPPEEEPLVLMCGPPPMIQYACLPNLERVGHPKERCFAF,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,nadph,6,0.03106877,0.028582187,0.042208392,0.040184207,0.03162378,0.11875916,0.6132861,0.094287336 +fold1_WT_idx000893,kcat,RealKcat,MNSKQQTVRLSDGHFIPVLGFGTYAPREVPKSKALEATKIAIDAGFRHIDSAAVYQNEKEVGLAIRSKIADGTVKREDIFYTSKVWCTFNHPERVQVCLEQSLKQLQLEYVDLYLIHFPMALKPEEDLKAKDENEKLLFDVVDICDTWKAMEKCKDAGLAKSIGVSNFNRRQLEKILNKPGLKHRPVCNQVECHPYLNQRKLLDFCKSKDIVLVAYSALGSHRETRCVDKSLPVLLADPVLCAIAKKYNWTPALIALRYQLERGVVVLAKSFTEKRIKENMQVFEFQLTSEDMKVLDGLNKNIRYMSGSRFQGHPDFPFLDEY,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O,nadph,3,0.016310168,0.0475367,0.10039476,0.7997496,0.014501577,0.008095118,0.0068311584,0.006580857 +fold1_WT_idx000895,kcat,RealKcat,MDSKHQCVKLNDGHFMPVLGFGTYAPPEVPRSKALEVTKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSTFHRPELVRPALENSLKKAQLDYVDLYLIHSPMSLKPGEELSPTDENGKVIFDIVDLCTTWEAMEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNRSKLLDFCKSKDIVLVAYSALGSQRDKRWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTAEDMKAIDGLDRNLHYFNSDSFASHPNYPYSDEY,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,nadph,1,0.014177374,0.8619493,0.057009563,0.029088473,0.012899047,0.009061542,0.008177732,0.0076369285 +fold1_WT_idx000901,kcat,RealKcat,MAPLKLNSRNLSQIAAAGGALVKIPTYQRGRAVKEGIVHIGVGGFHRAHLAVYIDQLMQKHGVNDYAICGVGLQPFDSAMRDALASQDHLYTLIERSAKGSFAHVIGSINSYLFAPDNREAVIAKMAHPDTKIVSLTITESGYYYNENTHELQSEHPDIQFDLDPANEKAPRTTFGFLYAGLTRRYQQGLKPFTVMSCDNMQKNGSITRHMLESFARLRNPEVAEWIAEEGAFPNAMVDRITPQTSETDKTALAEKFGIVDSWPVVTEPFTQWVIEDQFSDGRPPFEKVGVQVVKDVHAVEQFEKHKLRLLNGSHSALGYPGQLAGFQYVHEVMANPLFRKFVWQMMQEEVKPLLPEIPGVDIDEYCNTLIERFTNPTIMDQLPRICLNASGKIPQFIMPSIAEAIWETGPFRRLCFVAAAWFHYIKGVDDRGKPFEVVDPMREELQAKARAGGNDPSELLSIKSLFGDDLRNDERFLREITTAMNDIARDGIMKTLPKYIN,OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,nadph,5,0.060267273,0.061540477,0.11950384,0.16000967,0.12419519,0.26315123,0.16184263,0.049489696 +fold1_MD_idx000903,kcat,RealKcat,MATGQKLMRAVRVFEFGGPEVLKLRSDIAVPIPKDHQVLIKVHACGVNPVETYIRSGTASRKPLLPYTPGSDVAGVIEAVGDNASAFKKGDRVFTSSTISGGYAEYALAADHTVYKLPEKLDFKQGAAIGIPYFTAYRALIHSACVKAGESVLVHGASGGVGLAACQIARAYGLKILGTAGTEEGQKIVLQNGAHEVFNHREVNYIDKIKKYVGEKGIDIIIEMLANVNLSKDLSLLSHGGRVIVVGSRGTIEINPRDTMAKESSIIGVTLFSSTKEEFQQYAAALQAGMEIGWLKPVIGSQYPLEKVAEAHENIIHGSGATGKMILLL,O=C1C(=O)c2ccccc2-c2ccccc21,nadph,4,0.03182551,0.045826666,0.07070252,0.11960744,0.63030666,0.04500476,0.03558234,0.021144131 +fold1_WT_idx000909,kcat,RealKcat,MSSGRTVTLNTGYKIPQIGYGTWQAAPGEVGAGVFEALKVGYRHLDLAKVYGNQKEVGEGIKKALAEVPGLKREDIFITSKLWNNSHKPEDVEPALDDTLAELGLDYLDLYLIHWPVAFAPGADLFPKSEDGSEVQLNQNVSIVQTWKAMTELPKSKVRSVGVSNFTIEHLDAVIEATGVVPAVNQIERHPRLPNQPLIDYCAKKGIIITAYSAFGNNTKGLPLLVSSDEVKAVADNLSKKQGKTVTPAQVILAWSQIGGHTVIPKSVTKARIAENFQEVELDDEAIAALNKLGEKPQRFNIPYTYKPRWNINLFNTEEEKAAAHTAVIKL,OC1OC[C@@H](O)[C@@H](O)[C@H]1O,nadph,4,0.172286,0.030778974,0.0730556,0.030170988,0.4195033,0.17352904,0.039689723,0.0609864 +fold1_WT_idx000916,kcat,RealKcat,MGLSTVYSPAGPRLVPAPLGRCRSAQPRRPRRAPLATVRCSVDATKQAQDGVATAVATEAPASRKECFGVFCTTYDLKAEDKTKSWRKLVNVAVSGAAGMISNHLLFKLASGEVFGQDQPIALKLLGSERSFQALEGVAMELEDSLYPLLREVSIGIDPYVVFQDVDWALLIGAKPRGPGMERAALLDINGQIFADQGKALNAVASRNDEVLVVGNPCNTNALICLKNAPNIPAKNFHALTRLDENRAKCQLALKAGVFYDKVSNVTIWGNHSTTQVPDFLNAKIDGRPVKEVIKDTKWLEEEFTLTVQKRGGVLIQKWGRSSAASTAVSIVDAIRSLVTPTPEGDWFSTGVYTTGNPYGIAEDIVFSMPCRSKGDGDYELASDVLMDDFLWERIKKSEAELLAEKKCVAHLTGEGNAFCDLPEDTMLPGEV,O=C([O-])C[C@H](O)C(=O)[O-],nadph,4,0.08771005,0.07910502,0.17547025,0.06622522,0.32293224,0.06322458,0.16224442,0.04308817 +fold1_WT_idx000922,kcat,RealKcat,MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKEAIAEKRASWRKATENGFKVGTYEELIPQADLVINLTPDKQHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG,[Mg+2],nadph,4,0.04751294,0.25773618,0.07454504,0.102806,0.3382354,0.13148248,0.027306926,0.020375038 +fold1_WT_idx000925,kcat,RealKcat,MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKEAIAEKRASWRKATENGFKVGTYEELIPQADLVINLTPDKQHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG,CC(=O)C(=O)[O-],nadph,3,0.057352632,0.08427665,0.2676121,0.2837072,0.09876721,0.15456253,0.03078882,0.022932876 +fold1_MD_idx000935,kcat,RealKcat,MLEQPYLDLAKKVLDEGHFKPDQTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV,O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1,nadph,3,0.017594157,0.2123703,0.107461736,0.47644126,0.11697424,0.03785567,0.017300362,0.014002298 +fold1_WT_idx000938,kcat,RealKcat,MAKVSLEKDKIKFLLVEGVHQKALESLRAAGYTNIEFHKGALDDEQLKESIRDAHFIGLRSRTHLTEDVINAAEKLVAIGCFCIGTNQVDLDAAAKRGIPVFNAPFSNTRSVAELVIGELLLLLRGVPEANAKAHRGVWNKLAAGSFEARGKKLGIIGYGHIGTQLGILAESLGMYVYFYDIENKLPLGNATQVQHLSDLLNMSDVVSLHVPENPSTKNMMGAKEISLMKPGSLLINASRGTVVDIPALCDALASKHLAGAAIDVFPTEPATNSDPFTSPLCEFDNVLLTPHIGGSTQEAQENIGLEVAGKLIKYSDNGSTLSAVNFPEVSLPLHGGRRLMHIHENRPGVLTALNKIFAEQGVNIAAQYLQTSAQMGYVVIDIEADEDVAEKALQAMKAIPGTIRARLLY,O=C(O)C(=O)COP(=O)(O)O,nadph,3,0.025389962,0.024984306,0.045694023,0.49100038,0.1983506,0.16886674,0.022706809,0.0230072 +fold1_MD_idx000938,kcat,RealKcat,MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRDLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV,N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21,nadph,4,0.016669696,0.0956192,0.055910747,0.34214696,0.42621955,0.032593265,0.017431822,0.013408779 +fold1_WT_idx000953,kcat,RealKcat,MPLVSLSFASSSSKAMALCSICPRIPLRFRPKPISPFLSKPQICLAYRVYSSLQSTTPSTRDELGTVSIGFLGMGIMGSPMAQNLIKAGCDVTVWNRTKSKCDPLVGLGAKYKSSPEEVTATCDLTFAMLADPESAIDVACGKNGAIFGISSGKGYVDVSTVDVASSILISKQIKDTGALFLEAPVSGSKKPAEDGQLIFLTAGDKPLYEKAAPFLDIMGKSKFYLGEVGNGAAMKLVVNMIMGSMMASFAEGILLSQKVGLDPNVLVEVVSQGAINAPMYSLKGPSMIKSVYPTAFPLKHQQKDMRLALGLAESVSQSTPIAAAANELYKVAKSYGLSDEDFSAVIEALKAAKSREA,O=CCCC(=O)O,nadph,5,0.060997818,0.039737165,0.050617248,0.023811642,0.04192059,0.73921835,0.02459299,0.019104213 +fold1_WT_idx000957,kcat,RealKcat,MADADLDKQVNTAGAWPIATGGYYSQHNSPLAQINKSNVKNVKAAWSFSTGVLNGHEGAPLVIGDMMYVHSAFPNNTYALNLNDPGKIVWQHKPKQDASTKAVMCCDVVDRGLAYGAGQIVKKQANGHLLALDAKTGKINWEVEVCDPKVGSTLTQAPFVAKDTVLMGCSGAELGVRGAVNAFDLKTGELKWRAFATGSDDSVRLAKDFNSANPHYGQFGLGTKTWEGDAWKIGGGTNWGWYAYDPKLNLFYYGSGNPAPWNETMRPGDNKWTMTIWGRDLDTGMAKWGYQKTPHDEWDFAGVNQMVLTDQPVNGKMTPLLSHIDRNGILYTLNRENGNLIVAEKVDPAVNVFKKVDLKTGTPVRDPEFATRMDHKGTNICPSAMGFHNQGVDSYDPESRTLYAGLNHICMDWEPFMLPYRAGQFFVGATLAMYPGPNGPTKKEMGQIRAFDLTTGKAKWTKWEKFAAWGGTLYTKGGLVWYATLDGYLKALDNKDGKELWNFKMPSGGIGSPMTYSFKGKQYIGSMYGVGGWPGVGLVFDLTDPSAGLGAVGAFRELQNHTQMGGGLMVFSL,N.N.O=S(=O)(O)O,nadph,4,0.032853927,0.08571534,0.039998554,0.04378719,0.63376594,0.064376876,0.051010944,0.048491146 +fold1_MD_idx000957,kcat,RealKcat,MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCNTLYQFYVNDGKLSLQLYQRSADIFLGVPFDIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV,[Mg+2],nadph,1,0.0455283,0.31005684,0.080400415,0.18373553,0.2705753,0.04596889,0.03714649,0.026588269 +fold1_MD_idx000960,kcat,RealKcat,MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIHDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV,N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21,nadph,2,0.015905615,0.07864503,0.4079091,0.31489998,0.1202893,0.03217271,0.01674218,0.013436118 +fold1_WT_idx000963,kcat,RealKcat,MFLDTTPFRADEPYDVFIAGSGPIGATFAKLCVDANLRVCMVEIGAADSFTSKPMKGDPNAPRSVQFGPGQVPIPGYHKKNEIEYQKDIDRFVNVIKGALSTCSIPTSNNHIATLDPSVVSNSLDKPFISLGKNPAQNPFVNLGAEAVTRGVGGMSTHWTCATPEFFAPADFNAPHRERPKLSTDAAEDARIWKDLYAQAKEIIGTSTTEFDHSIRHNLVLRKYNDIFQKENVIREFSPLPLACHRLTDPDYVEWHATDRILEELFTDPVKRGRFTLLTNHRCTKLVFKHYRPGEENEVDYALVEDLLPHMQNPGNPASVKKIYARSYVVACGAVATAQVLANSHIPPDDVVIPFPGGEKGSGGGERDATIPTPLMPMLGKYITEQPMTFCQVVLDSSLMEVVRNPPWPGLDWWKEKVARHVEAFPNDPIPIPFRDPEPQVTIKFTEEHPWHVQIHRDAFSYGAVAENMDTRVIVDYRFFGYTEPQEANELVFQQHYRDAYDMPQPTFKFTMSQDDRARARRMMDDMCNIALKIGGYLPGSEPQFMTPGLALHLAGTTRCGLDTQKTVGNTHCKVHNFNNLYVGGNGVIETGFAANPTLTSICYAIRASNDIIAKFGRHRG,O=O,4-oxonon-2-enal,6,0.03374701,0.041369844,0.031809237,0.07385009,0.22487271,0.0898994,0.48209772,0.02235396 +fold1_WT_idx000964,kcat,RealKcat,MFLDTTPFRADEPYDVFIAGSGPIGATFAKLCVDANLRVCMVEIGAADSFTSKPMKGDPNAPRSVQFGPGQVPIPGYHKKNEIEYQKDIDRFVNVIKGALSTCSIPTSNNHIATLDPSVVSNSLDKPFISLGKNPAQNPFVNLGAEAVTRGVGGMSTHWTCATPEFFAPADFNAPHRERPKLSTDAAEDARIWKDLYAQAKEIIGTSTTEFDHSIRHNLVLRKYNDIFQKENVIREFSPLPLACHRLTDPDYVEWHATDRILEELFTDPVKRGRFTLLTNHRCTKLVFKHYRPGEENEVDYALVEDLLPHMQNPGNPASVKKIYARSYVVACGAVATAQVLANSHIPPDDVVIPFPGGEKGSGGGERDATIPTPLMPMLGKYITEQPMTFCQVVLDSSLMEVVRNPPWPGLDWWKEKVARHVEAFPNDPIPIPFRDPEPQVTIKFTEEHPWHVQIHRDAFSYGAVAENMDTRVIVDYRFFGYTEPQEANELVFQQHYRDAYDMPQPTFKFTMSQDDRARARRMMDDMCNIALKIGGYLPGSEPQFMTPGLALHLAGTTRCGLDTQKTVGNTHCKVHNFNNLYVGGNGVIETGFAANPTLTSICYAIRASNDIIAKFGRHRG,OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,4-oxonon-2-enal,6,0.041930653,0.09761288,0.04602912,0.14470792,0.21156211,0.085673094,0.3514057,0.02107848 +fold1_WT_idx000966,kcat,RealKcat,MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ,OCC1(O)OC[C@H](O)[C@@H](O)[C@@H]1O,menadione,5,0.03217052,0.025636226,0.031003602,0.07094646,0.26022768,0.31853026,0.24477258,0.016712688 +fold1_WT_idx000983,kcat,RealKcat,MSKTQEFRPLTLPPKLSLSDFNEFIQDIIRIVGSENVEVISSKDQIVDGSYMKPTHTHDPHHVMDQDYFLASAIVAPRNVADVQSIVGLANKFSFPLWPISIGRNSGYGGAAPRVSGSVVLDMGKNMNRVLEVNVEGAYCVVEPGVTYHDLHNYLEANNLRDKLWLDVPDLGGGSVLGNAVERGVGYTPYGDHWMMHSGMEVVLANGELLRTGMGALPDPKRPETMGLKPEDQPWSKIAHLFPYGFGPYIDGLFSQSNMGIVTKIGIWLMPNPRGYQSYLITLPKDGDLKQAVDIIRPLRLGMALQNVPTIRHILLDAAVLGDKRSYSSRTEPLSDEELDKIAKQLNLGRWNFYGALYGPEPIRRVLWETIKDAFSAIPGVKFYFPEDTPENSVLRVRDKTMQGIPTYDELKWIDWLPNGAHLFFSPIAKVSGEDAMMQYAVTKKRCQEAGLDFIGTFTVGMREMHHIVCIVFNKKDLIQKRKVQWLMRTLIDDCAANGWGEYRTHLAFMDQIMETYNWNNSSFLRFNEVLKNAVDPNGIIAPGKSGVWPSQYSHVTWKL,C=CCc1ccc(O)c(OC)c1,menadione,3,0.03125901,0.08376627,0.18160686,0.24413618,0.16238517,0.24098311,0.030156987,0.025706396 +fold1_MD_idx000990,kcat,RealKcat,MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAM,N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21,menadione,4,0.017950235,0.086244896,0.20725963,0.26711428,0.35139093,0.03570966,0.01929628,0.015034063 +fold1_WT_idx000990,kcat,RealKcat,MSFGALRQLLLIACLALPSLAATNLPTADFDYVVVGAGNAGNVVAARLTEDPDVSVLVLEAGVSDENVLGAEAPLLAPGLVPNSIFDWNYTTTAQAGYNGRSIAYPRGRMLGGSSSVHYMVMMRGSTEDFDRYAAVTGDEGWNWDNIQQFVRKNEMVVPPADNHNTSGEFIPAVHGTNGSVSISLPGFPTPLDDRVLATTQEQSEEFFFNPDMGTGHPLGISWSIASVGNGQRSSSSTAYLRPAQSRPNLSVLINAQVTKLVNSGTTNGLPAFRCVEYAEQEGAPTTTVCAKKEVVLSAGSVGTPILLQLSGIGDENDLSSVGIDTIVNNPSVGRNLSDHLLLPAAFFVNSNQTFDNIFRDSSEFNVDLDQWTNTRTGPLTALIANHLAWLRLPSNSSIFQTFPDPAAGPNSAHWETIFSNQWFHPAIPRPDTGSFMSVTNALISPVARGDIKLATSNPFDKPLINPQYLSTEFDIFTMIQAVKSNLRFLSGQAWADFVIRPFDPRLRDPTDDAAIESYIRDNANTIFHPVGTASMSPRGASWGVVDPDLKVKGVDGLRIVDGSILPFAPNAHTQGPIYLVGKQGADLIKADQ,OCc1cccc(F)c1,menadione,4,0.043818537,0.04171368,0.044745013,0.1421768,0.40879315,0.22561444,0.067097746,0.02604061 +fold1_MD_idx000995,kcat,RealKcat,MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAW,N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21,menadione,4,0.018900186,0.11995199,0.14902735,0.3036291,0.33741236,0.035673637,0.019683115,0.015722256 +fold1_MD_idx001003,kcat,RealKcat,MLKREMNIADYDAELWQAMEQEKVRQEEHIELIASENYTSPRVMQAQGSQLTNKFAEGYPGKRYYGGCEYVDIVEQLAIDRAKELFGADYANVQPHSGSQANFAVYTALLEPGDTVLGMNLAHGGHLTHGSPVNFSGKLYNIVPYGIDATGHIDYADLEKQAKEHKPKMIIGGFSAYSGVVDWAKMREIADSIGAYLFVDMAHVAGLVAAGVYPNPVPHAHVVTTTTHKTLAGPRGGLILAKGGSEELYKKLNSAVFPGGQGGPLMHVIAGKAVALKEAMEPEFKTYQQQVAKNAKAMVEVFLERGYKVVSGGTDNHLFLVDLVDKNLTGKEADAALGRANITVNKNSVPNDPKSPFVTSGIRVGTPAITRRGFKEAEAKELAGWMCDVLDSINDEAVIERIKGKVLDICARYPVYA,N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2,menadione,3,0.034690127,0.049236175,0.06739937,0.27307922,0.26176834,0.17600386,0.08726921,0.050553672 +fold1_WT_idx001003,kcat,RealKcat,MSQNLFNVEDYRKLRQKRLPKMVYDYLEGGAEDEYGVKHNRDVFQQWRFKPKRLVDVSRRSLQAEVLGKRQSMPLLIGPTGLNGALWPKGDLALARAATKAGIPFVLSTASNMSIEDLARQCDGDLWFQLYVIHREIAQGMVLKALHTGYTTLVLTTDVAVNGYRERDLHNRFKIPMSYSAKVVLDGCLHPRWSLDFVRHGMPQLANFVSSQTSSLEMQAALMSRQMDASFNWEALRWLRDLWPHKLLVKGLLSAEDADRCIAEGADGVILSNHGGRQLDCAISPMEVLAQSVAKTGKPVLIDSGFRRGSDIVKALALGAEAVLLGRATLYGLAARGETGVDEVLTLLKADIDRTLAQIGCPDITSLSPDYLQNEGVTNTAPVDHLIGKGTHA,O=O,menadione,4,0.03525356,0.09620869,0.10796728,0.18649696,0.36604035,0.06889265,0.11188683,0.027253708 +fold1_MD_idx001015,kcat,RealKcat,MTVNPITHYIGSFIDEFALSGITDAVVCPGSRSTPLAVLCAAHPDISVHVQIDERSAGFFALGLAKAKQRPVLLICTSGTAAANFYPAVVEAHYSRVPIIVLTADRPHELREVGAPQAINQHFLFGNFVKFFTDSALPEESPQMLRYIRTLASRAAGEAQKRPMGPVHVNVPLREPLMPDLSDEPFGRMRTGRHVSVKTGTQSVDRESLSDVAEMLAEAEKGMIVCGELHSDADKENIIALSKALQYPILADPLSNLRNGVHDKSTVIDAYDSFLKDDELKRKLRPDVVIRFGPMPVSKPVFLWLKDDPTIQQIVIDEDGGWRDPTQASAHMIHCNASVFAEEIMAGLTAATRSSEWLEKWQFVNGRFREHLQTISSEDVSFEGNLYRILQHLVPENSSLFVGNSMPIADVDTFFEKQDRPFRIYSNRGANGIDGVVSSAMGVCEGTKAPVTLVIGDLSFYHDLNGLLAAKKLGIPLTVILVNNDGGGIFSFLPQASEKTHFEDLFGTPTGLDFKHAAALYGGTYSCPASWDEFKTAYAPQADKPGLHLIEIKTDRQSRVQLHRDMLNEAVREVKKQWEL,O=C(O)CCC(=O)C(=O)O,4-benzoylpyridine,2,0.027492568,0.2671263,0.51034325,0.05726012,0.052642904,0.034411997,0.031708617,0.019014273 +fold1_WT_idx001020,kcat,RealKcat,MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDPHK,COc1cccc(OC)c1O,p-nitrobenzaldehyde,5,0.02046174,0.04903867,0.046619076,0.15038753,0.28278458,0.40390992,0.02677433,0.020024206 +fold1_MD_idx001020,kcat,RealKcat,MTVNPITHYIGSFIDEFALSGITDAVVCPGSRSTPLAVLCAAHPDISVHVQIDERSAGFFALGLAKAKQRPVLLICTSGTAAANFYPAVVEAHYSRVPIIVLTADRPHELREVGAPQAINQHFLFGNFVKFFTDSALPEESPQMLRYIRTLASRAAGEAQKRPMGPVHVNVPLREPLMPDLSDEPFGRMRTGRHVSVKTGTQSVDRESLSDVAEMLAEAEKGMIVCGELHSDADKENIIALSKALQYPILADPLSNLRNGVHDKSTVIDAYDSFLKDDELKRKLRPDVVIRFGPMPVSKPVFLWLKDDPTIQQIVIDEDGGWRDPTQASAHMIHCNASVFAEEIMAGLTAATRSSEWLEKWQFVNGRFREHLQTISSEDVSFEGNLYRILQHLVPENSSLFVGNSMPIRDVDTFFEKQDRPFRIYSNRGANGIDGVVSSAMGVCEGTKAPVTLVIGDLSFYHDLNGLLAAKKLGIPLTVILVNNDGGGIFSFAPQASEKTHFEDLFGTPTGLDFKHAAALYGGTYSCPASWDEFKTAYAPQADKPGLHLIEIKTDRQSRVQLHRDMLNEAVREVKKQWEL,O=C(O)CCC(=O)C(=O)O,p-nitrobenzaldehyde,2,0.021160036,0.11489522,0.69049966,0.056413874,0.040464446,0.03163171,0.02809349,0.016841466 +fold1_MD_idx001024,kcat,RealKcat,MLNNAMSVVILAAGKGTRMYSDLPAVLHTLAGKAMVQHVIDAANELGAAHVHLVYGHGGDLLKQALKDDNLNWVLQAEQLGTGHAMQQAAPFFADDEDILMLYGDVPLISVETLQRLRDAKPQGGIGLLTVKLDDPTGYGRITRENGKVTGIVEHKDATDEQRQIQEINTGILIANGADMKRWLAKLTNNNAQGEYYITDIIALAYQEGREIVAVHPQRLSEVEGVNNRLQLSRLERVYQSEQAEKLLLAGVMLRDPARFDLRGTLTHGRDVEIDTNVIIEGNVTLGHRVKIGTGCVIKNSVIGDDCEISPYTVVEDANLAAACTIGPFARLRPGAELLEGAHVGNFVEMKKARLGKGSKAGHLTYLGDAEIGDNVNIGAGTITCNYDGANKFKTIIGDDVFVGSDTQLVAPVTVGKGATIAAGTTVTRNVGENALAISRVPQTQKEGWRRPVKKK,N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1O,menadione,7,0.26854596,0.048579656,0.048775487,0.06505054,0.054427885,0.058346566,0.10429599,0.3519779 +fold1_WT_idx001034,kcat,RealKcat,MDRRGFNRRVLLGGAAAATSLSIAPEVAGAAPAAKGITARTAPAGGEVRHLKMYAEKLADGQMGYGFEKGKASVPGPLIEVNEGDTLHIEFTNTMDVRASLHVHGLDYEISSDGTAMNKSDVEPGGTRTYTWRTHKPGRRDDGTWRPGSAGYWHYHDHVVGTEHGTGGIRNGLYGPVIVRRKGDVLPDATHTIVFNDMTINNRKPHTGPDFEATVGDRVEIVMITHGEYYHTFHMHGHRWADNRTGILTGPDDPSRVIDNKITGPADSFGFQIIAGEGVGAGAWMYHCHVQSHSDMGMVGLFLVKKPDGTIPGYEPHEHGGATAKSGESGEPTGGAAAHEHEH,COc1cccc(OC)c1O,menadione,4,0.018645566,0.028853353,0.06266394,0.28068522,0.45867258,0.099049754,0.026100427,0.025329119 +fold1_MD_idx001044,kcat,RealKcat,MGLRTAKKRGLGGGGKWKREEGGGTRGRREVRPACFLQSGGRGDPGDVGGPAGNPGCSPHPRAATRPPPLPAHTPAHTPEWCGAASAEAAEPRRAGPHLCIPAPGLTKTPILEKVPRKMAAKTPSSEESGLPKLPVPPLQQTLATYLQCMRHLVSEEQFRKSQAIVQQFGAPGGLGETLQQKLLERQEKTANWVSEYWLNDMYLNNRLAPPVNSSPAVIFARQHFPGTDDQLRFAASLISGVLSYKALLDSHSIPTDCAKGQLSGQPLCMKQYYGLFSSYRLPGHTQDTLVAQNSSIMPEPEHVIVACCNQFFVLDVVINFRRLSEGDLFTQLRKIVKMASNEDERLPPIGLLTSDGRSEWAEARTVLVKDSTNRDSLDMIERCICLVCLDAPGGVELSDTHRALQLLHGGGYSKNGANRWYDKSLQFVVGRDGTCGVVCEHSPFDGIVLVQCTEHLLKHVTQSSRKLIRADSVSELPAPRRLRWKCSPEIQGHLASSAEKLQRIVKNLDFIVYKFDNYGKTFIKKQKCSPDAFIQVALQLAFYRLHRRLVPTYESASIRRFQEGRVDNIRSATPEALAFVRAVTDHKAAVPASEKLLLLKDAIRAQTAYTVMAITGMAIDNHLLALRELARAMCKELPEMFMDETYLMSNRFVLSTSQVPTTTEMFCCYGPVVPNGYGACYNPQPETILFCISSFHSCKETSSSKFAKAVEESLIDMRDLCSLLPPTESKPLATKEKATRPSQGHQP,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,menadiol,5,0.052822307,0.18870322,0.09853828,0.079241626,0.086258076,0.44671795,0.024587788,0.023130784 +fold1_MD_idx001049,kcat,RealKcat,MVTFLEKISERAKKLNKTIALPETEDIRTLQAAAKILERGIADIVLVGNEADIKALAGDLDLSKAKIVDPKTYEKKDEYINAFYELRKHKGITLENAAEIMSDYVYFAVMMAKLGEVDGVVSGAAHSSSDTLRPAVQIVKTAKGAALASAFFIISVPDCEYGSDGTFLFADSGMVEMPSVEDVANIAVISAKTFELLVQDVPKVAMLSYSTKGSAKSKLTEATIASTKLAQELAPDIAIDGELQVDAAIVPKVAASKAPGSPVAGKANVFIFPDLNCGNIAYKIAQRLAKAEAYGPITQGLAKPINDLSRGASDEDIVGAVAITCVQAAAQDK,CC(=O)OP(=O)(O)O,menadiol,7,0.0076638227,0.008261318,0.00971129,0.012897679,0.014228782,0.036259703,0.06771648,0.843261 +fold1_WT_idx001050,kcat,RealKcat,MGALDRRGFNRRVLLGGAAVATSLSLAPEARSDAGPAQAAPGGEVRRIKLYAERLADGQMGYGLEKGRATIPGPLIELNEGDTLHIEFENTMDVRASLHVHGLDYEVSSDGTTLNKSDVEPGGTRTYTWRTHAPGRRSDGTWRAGSAGYWHYHDHVVGTEHGTGGIRKGLYGPVIVRRKGDVLPDATHTIVFNDMLINNRPAHSGPNFEATVGDRVEFVMITHGEYYHTFHMHGHRWADNRTGMLTGPDDPSQVVDNKIVGPADSFGFQVIAGEGVGAGAWMYHCHVQSHSDMGMVGLFLVKKTDGTIPGYEPHEHSGQRAEHHH,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,daunorubicin,3,0.02505544,0.045559384,0.05919255,0.6042051,0.08070066,0.12147,0.037056297,0.02676057 +fold1_MD_idx001055,kcat,RealKcat,MVTFLEKISERAKKLNKTIALPETEDIRTLQAAAKILERGIADIVLVGNEADIKALAGDLDLSKAKIVDPKTYEKKDEYINAFYELRKHKGITLENAAEIMSDYVYFAVMMAKLGEVDGVVSGAAHSSSDTLRPAVQIVKTAKGAALASAFFIISVPDCEYGSDGTFLFADSGMVEMPSVEDVANIAVISAKTFELLVQDVPKVAMLSYSTKGSAKSKLTEATIASTKLAQELAPDIAIDGELQVDAAIVPKVAASKAPGSPVAGKANVFIFPDLNCGNIAYKIAQRLAKAEAYGPITQGLAKPINDLSQGCSDEDIVGAVAITCVQAAAQDK,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS,daunorubicin,5,0.03909785,0.028510246,0.032989424,0.045311555,0.04228667,0.43646434,0.24406616,0.13127375 +fold1_WT_idx001064,kcat,RealKcat,MFPGARILATLTLALHLLHGAHAAIGPAGNMYIVNEDVSPDGFARSAVVARSVPATDPTPATASIPGVLVQGNKGDNFQLNVVNQLSDTTMLKTTSIHWHGFFQAGSSWADGPAFVTQCPVASGDSFLYNFNVPDQAGTFWYHSHLSTQYCDGLRGPFVVYDPSDPHLSLYDIDNADTVITLEDWYHIVAPQNAAIPTPDSTLINGKGRYAGGPTSPLAIINVESNKRYRFRLVSMSCDPNFTFSIDGHSLLVIEADAVNIVPITVDSIQIFAGQRYSFVLTANQAVDNYWIRANPNLGSTGFVGGINSAILRYAGATEDDPTTTSSTSTPLLETNLVPLENPGAPGPPVPGGADININLAMAFDFTTFELTINGVPFLPPTAPVLLQILSGASTAASLLPSGSIYELEANKVVEISMPALAVGGPHPFHLHGHTFDVIRSAGSTTYNFDTPARRDVVNTGTGANDNVTIRFVTDNPGPWFLHCHIDWHLEIGLAVVFAEDVTSISAPPAAWDDLCPIYNALSDNDKGGIVPS,COc1ccccc1O,4-benzoylpyridine,6,0.023009382,0.024489842,0.03632607,0.04804867,0.10696964,0.05741547,0.6833484,0.020392532 +fold1_MD_idx001070,kcat,RealKcat,MSTPSVHCLKPSPLHLPSGIPGSPGRQRRHTLPANEFRCLTPEDAAGVFEIEREAFISVSGNCPLNLDEVQHFLTLCPELSLGWFVEGRLVAFIIGSLWDEERLTQESLALHRPRGHSAHLHALAVHRSFRQQGKGSVLLWRYLHHVGAQPAVRRAVLMCEDALVPFFQRFGFHPAGPCAIVVGSLTFTEMHCSLRGHAALRRNSDR,CC(N)Cc1c[nH]c2ccccc12,nadph,5,0.065462716,0.08341823,0.12639384,0.18777938,0.2312276,0.24820538,0.032576215,0.024936639 +fold1_MD_idx001075,kcat,RealKcat,MATDRLTRVHELRERLDETLSANRNEILALLSRIEGKGKGILQHHQVIAEFEEIPEESRQKLTDGAFGEVLRSTQEAIVLPPWVALAVRPRPGVWEYLRVNVHALVVEVLQPAEYLRFKEELVDGSSNGNFVLELDFEPFTASFPRPTLNKSIGNGVQFLNRHLSAKLFHDKESLHPLLEFLRLHSVKGKTLMLNDRIQNPDALQHVLRKAEEYLGTVPPETPYSAFEHKFQEIGLERGWGDNAERVLESIQLLLDLLEAPDPCTLETFLGRIPMVFNVVILSPHGYFAQDNVLGYPDTGGQVVYILDQVRALENEMLHRIKQQGLDIVPRILIITRLLPDAVGTTCGQRLEKVFGTEHSHILRVPFRTENGIVRKWISRFEVWPYLETYTEDVAHELAKELQGKPDLIVGNYSDGNIVASLLAHKLGVTQCTIAHALEKTKYPESDIYWKKLEERYHFSCQFTADLFAMNHTDFIITSTFQEIAGSKDTVGQYESHTAFTLPGLYRVVHGIDVFDPKFNIVSPGADQTIYFPHTETSRRLTSFHTEIEELLYSSVENEEHICVLKDRSKPIIFTMARLDRVKNITGLVEWYGKNAKLRELVNLVVVAGDRRKESKDLEEKAEMKKMYSLIETYKLNGQFRWISSQMNRVRNGELYRVIADTKGAFVQPAVYEAFGLTVVEAMTCGLPTFATCNGGPAEIIVHGKSGFHIDPYHGDRAADLLVEFFEKVKVDPSHWDKISQAGLQRIEEKYTWQIYSQRLLTLTGVYGFWKHVSNLDRRESRRYLEMFYALKYRKLAESVPLAVE,OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,nadp+,3,0.04560238,0.067388,0.08166335,0.34383443,0.15485731,0.23654462,0.04561745,0.024492482 +fold1_MD_idx001079,kcat,RealKcat,MKDTIVLYPNLGRGHLVSMVELGKLILTHHPSLSITILILTPPTTPSTTTTTLACDSNAQYIATVTATTPSITFHRVPLAALPFNTPFLPPHLLSLELTRHSTQNIAVALQTLAKASNLKAIVIAFMNFNDPKALTENLNNNVPTYFYYTSGASTLALLLYYPTIHPTLIEKKDTDQPLQIQIPGLSTITADDFPNECKDPLSYACQVFLQIAETMMGGAGIIVNTFEAIEEEAIRALSEDATVPPPLFCVGPVISAPYGEEDKGCLSWLNLQPSQSVVLLCFGSMGRFSRAQLKEIAIGLEKSEQRFLWVVRTELGGADDSAEELSLDELLPEGFLERTKEKGMVVRDWAPQAAILSHDSVGGFVTHCGWNSVLEAVCEGVPMVAWPLYAEQKMNRMVMVKEMKVALAVNENKDGFVSSTELGDRVRELMESDKGKEIRQRIFKMKMSAAEAMAEGGTSRASLDKLAKLWKQS,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O,sinapoyl aldehyde,3,0.035131805,0.17216872,0.04214047,0.418309,0.23666193,0.06045664,0.01997156,0.015159806 +fold1_WT_idx001086,kcat,RealKcat,MNTDRRTLLKLTAGLLLSPLARGQASFPEPPVLKSREGLLEVRLKAAPTPVTVAGREARLWTYGGSFPGPTLRVRPGDTVRLELENLLPESTNLHWHGLPISPKVDDPFLEIPPRETWSYVFTVPQDLAGTFWYHPHLHGRVAPQLFAGLAGAIVVESPVDGIPELREAEEHLLVLKDLELASGRPAAHTPMDWINGKEGNLLLVNGASRPTLRASKATLRLRLLNASNARYYRLQLEGHPLYLIASDGGFLEEPYEVPELLLAPGERAEVLVRFQKEGAFRLLALPYDRGVHMMGGMEHMGHGGMAMGTSQRPQTLLTLVAPPRPKPLPLPKALAKLPALSPNQARVTRRITFTEDMMAGRFFINGKTFDHRRVDFRGRVGDLEVWELENQGDMDHPFHLHTHPFQVLSVNGKAFPYRALKDVVNLKAKEVVRLLVPLKDLPGKTVFHCHIVEHEDRGMMGVLEVG,COc1ccccc1O,coniferaldehyde,4,0.021692757,0.028766135,0.27324802,0.05957167,0.50439095,0.055780184,0.03032075,0.026229532 +fold1_WT_idx001092,kcat,RealKcat,MAKFQSLLTFITLSLVASVYASIGPVADLTISNGAVSPDGFSRQAILVNDVFPSPLITGNKGDRFQLNVIDNMTNHTMLKSTSIHWHGFFQHGTNWADGPAFVNQCPISTGHAFLYDFQVPDQAGTFWYHSHLSTQYCDGLRGPIVVYDPQDPHKSLYDVDDDSTVITLADWYHLAAKVGPAVPTADATLINGLGRSISTLNADLAVITVTKGKRYRFRLVSLSCDPNHTFSIDGHSLTVIEADSVNLKPQTVDSIQIFAAQRYSFVLNADQDVDNYWIRALPNSGTRNFDGGVNSAILRYDGAAPVEPTTTQTPSTQPLVESALTTLEGTAAPGNPTPGGVDLALNMAFGFAGGRFTINGASFTPPTVPVLLQILSGAQSAQDLLPSGSVYSLPANADIEISLPATSAAPGFPHPFHLHGHTFAVVRSAGSSTYNYANPVYRDVVSTGSPGDNVTIRFRTDNPGPWFLHCHIDFHLEAGFAVVMAEDIPDVAATNPVPQAWSDLCPTYDALSPDDQ,COc1ccccc1O,nadph,6,0.03734796,0.03398896,0.041198917,0.05794607,0.166339,0.14162238,0.49331856,0.0282381 +fold1_WT_idx001096,kcat,RealKcat,MQRRDFLKLTAAVGMASALPLWSRAVFAASRPALPIPSLLAADARNRIALRIQAGKTRFGALNATTWGYNGSLLGPALQLTQGKTVTVDITNQLAEETTLHRHGLEVPGEVDGGPQGVIAPGATRTVSFTPTQRAATCWFHPHQHGSTGRQVAMGLAGLVLIEDEESGRLLLPKQWGIDDVPVIVQDKKFTAAGEIDYQLDVMSAAVGWFGDTLLTNGALYPEHAAPRGWLRLRLLNGCNARSLNFATSDKRPLYVVASDGGLLAEPVKVDELPVLMGERFEVLVDTSDGKPFDLVTLPVSQMGMAVAPFDKPQPVLRVQPLVIPASGKLLDTLAALPALPSLTGLTQRQLQLSMDPMLDRMGLQALMEKYGDQAMAGMDHGMMGHGDMSDMGNMHHGDMSMNHGSGMEHGMSSGKGFDFHNANRINGKAFDMNEPMFAAARGQYERWVISGKGDMMLHPFHIHGTQFRILSENGKPPAAHRRGWKDTVRVEGDVSEVLVKFDHPAPKEFAYMAHCHLLEHEDTGMMLGFTV,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,nadph,5,0.03443233,0.05352407,0.05798686,0.19492827,0.10476792,0.31158578,0.057428062,0.1853467 +fold1_MD_idx001101,kcat,RealKcat,MENGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYGEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMYEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGMSTVPEVIVARHCGLRVFGFSLITNAVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLPDKAS,OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,nadph,5,0.018732267,0.038657326,0.041438367,0.13199963,0.2081813,0.5160649,0.026633494,0.018292783 +fold1_WT_idx001104,kcat,RealKcat,MTGITRRRLLSLGAGAAFLTAIRPFDSIAQDAHMGHGAASSATATAGRPLPLPPLIEPDASGVVKLKVQTGRHSFEEGSEAASAGINGAYLGPLVRLKNGETVTLSVENGMDEETTLHWHGLFVPSVLDGGPHNLIEAGAEWKPKVTVNQPASFNWFHPHLHGNTARQAHMGIAGLMVVTDGKDAERGLPEDYGVDDIPLVLQDRRVIEGDKVYQPDIMDLMHGFRGDKLIVNGVVSPEARVPVSIVRLRILNGANARNFHVRLSDNRPLLVIASDGGFIGKPEAVERLTISPGERYEVLVDFSKGEAADLLTYGDDSGGDDLHLMRFVVDSTLRGKITAVPDRLDGPDAADEKLSVKRRSFFFDERMAENMKLMMAKPPVDPHAGHNMGNMDMSSMSGAMDHDMHGARTSADAGPALEALTSGVEMAIAGKPFDMDRIDVEAKLGSWEIWDLTTKEMPHPFHIHGASFRILSLNGKAPPAHQSGWKDTALINGKAEILVHFDREGAKSHPFMFHCHVLEHEDVGMMAQFVTV,[Cu+2],d-glucuronate,4,0.046038926,0.05553605,0.094361685,0.15639599,0.3546949,0.1266357,0.09189973,0.07443706 +fold1_MD_idx001111,kcat,RealKcat,MENGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYGEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMYEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGASTVPEVIVARHCGLRVFGFSLITNKVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLPDKAS,OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,glyceraldehyde,4,0.030136963,0.07675714,0.063634135,0.19829711,0.3085866,0.27176392,0.031250525,0.019573603 +fold1_WT_idx001114,kcat,RealKcat,MPDIFQQEARGWLRCGAPPFAGAVAGLTTKHGGESKGPFASLNMGLHVGDDRTDVVNNRRRLAEWLAFPLERWVCCEQVHGADIQKVTKSDRGNGAQDFATAVLGVDGLYTDEAGVLLALCFADCVPIYFVAPSAGLVGLAHAGWRGTAGGIAGHMVRLWQTREHIAPSDIYVAIGPAIGPCCYTVDDRVVDSLRPTLPPESPLPWRETSPGQYALDLKEANRLQLLAAGVPNSHIYVSERCTSCEEALFFSHRRDRGTTGRMLAFIGRREEWT,COc1cccc(OC)c1O,glyceraldehyde,5,0.06991623,0.085044876,0.091027305,0.20360905,0.12354345,0.26778665,0.0623342,0.096738204 +fold1_WT_idx001124,kcat,RealKcat,MPDIFQQEARGWLRCGAPPFAGAVAGLTTKHGGESKGPFASLNMGLHVGDDRTVVVANRGRLAQWLSFPLERWVCCEQVHGADIRKVTKNERGNGAQDFATAVPGVDGLYTDEAEVLLALCFADCVPIYFVAPSAGLVGLAHAGWRGTAGGIAGHMVRLWQTREHIAPSDIYVAIGPAIGPCCYTVDDRVVDSLRPTLPPESPLPWRETSPGQYALDLKEANRLQLIAAGVPNSHIYVSERCTSCEEALFFSHRRDRGTTGRMLAFIGRREETA,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,nadph,3,0.05976026,0.07390542,0.07513477,0.419468,0.1162297,0.13115387,0.06360939,0.060738612 +fold1_WT_idx001127,kcat,RealKcat,MDRRKFIKTSLFSALGFSVGGLSLLSCGGGGTTGSSSGQGSGTLSKQSLNIPGYFLFPDGQRVSITAKWTTLEVIPGKSTDMLVYEIDNEYNPVIFLRKGQTFSADFVNNSGEDSIIHWHGFRAPWKSDGHPYYAVKDGETYSYPDFTIIDRSGTYFYHPHPHGRTGYQVYYGLAGMIIIEDEDEDNLKQALDLEYGVIDIPLIIQDKTFDSSGQLVYNPMGHMGFWGDTILVNLTPNPYMDVERKIYRFRILNGSNARPYRLALLRGNQRMRFWVIGVEGGLLDTPKEVNEILVAPGERIDILVDFRDASVNDVIKLYNFPHNLIGMGMIGMRMGMGMERGMGMGNGMNMDMGMADNSEFEVMEFRVTKDSAYDKSIPQRLSEVTPINTDGAQVQRITLGMRRMVFTINGETWEDGYANPQDINNPKVLFEQNNGDVVIIEYVNNTGMYHPMHIHGFQFQVLERSLGPLRATDLGWKDTVIVAPMETVRIAVDMSHPYNEHQIYLLHCHILEHHDEGMMVNYRVNA,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,nadph,4,0.06109317,0.107943244,0.09699912,0.15723109,0.21666093,0.18481104,0.1132708,0.061990574 +fold1_MD_idx001130,kcat,RealKcat,MKPYQRQFIEFALNKQVLKFGEFTLKSGRKSPYFFNAGLFNTGRDLALLGRFYAEALVDSGIEFDLLFGPAYKGIPIATTTAVALAEHHDKDLPYCFNRKEAQDHGEGGSLVGSALQGRVMLVDDVITAGTAIRESMEIIQAHGATLAGVLISLDRQERGRGEISAIQEVERDYGCKVISIITLKDLIAYLEEKPDMAEHLAAVRAYREEFGV,O=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O,nadph,2,0.030446187,0.03418671,0.41135746,0.22873637,0.10857486,0.12786296,0.039319348,0.019516073 +fold1_WT_idx001133,kcat,RealKcat,MNLEKFVDELPIPEVAEPVKKNPRQTYYEIAMEEVFLKVHSDLPPTKLWTYNGGLPGPTIKANRNEKVKVKWMNKLPLKHFLPVDHTIHAGHHDEPEVKTVVHLHGGVTPASSDGYPEAWFSRDFEATGPFFEREVYEYPNHQQACTLWYHDHAMALTRLNVYAGLAGFYLISDAFEKSLELPKDEYDIPLMIMDRTFQEDGALFYPSRPNNTPEDSDLPDPSIVPFFCGETILVNGKVWPYLEVEPRKYRFRILNASNTRTYELHLDNDATILQIGSDGGFLPRPVHHQSFSIAPAERFDVIIDFSAYENQTIVLKNKAGCGQEVNPETDANIMQFKVTRPLKGRAAKTLRPIFKPLPPLRPSRADNERTLTLTGTQDKYGRPILLLDNQFWNDPVTENPRLGSVEVWNIVNPTRGTHPIHLHLVQFRVIDRRPFDTDIYQSTGEIVYTGPNEAPPLHEQGYKDTIQAHAGEVIRIIARFVPYSGRYVWHCHILEHEDYDMMRPMDIIQ,Nc1c(N=Nc2ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc2)c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3)c([O-])c12.[Na+].[Na+].[Na+].[Na+],nadph,4,0.029728616,0.040781077,0.04531404,0.10396152,0.4509766,0.23911512,0.06494563,0.025177417 +fold1_MD_idx001143,kcat,RealKcat,MKPYQRQFIEFALNKQVLQFGEFTLKSGRKSPYFFNAGLFNTGRDLALLGRFYAEALVDSGIEFDLLFGPAYKGIPIATTTAVALAEHHDKDLPYCFNRKEAKDHGEGGSLVGSALQGRVMLVDDVITAGTAIRESMEIIQAHGATLAGVLISLDRQERGRGEISAIQEVERDYGCKVISIITLKDLIAYLEEKPDMAEHLAAVRAYREEFGV,O=P([O-])([O-])OP(=O)([O-])[O-],dihydroxyacetone,5,0.024731435,0.026290173,0.1924983,0.09982521,0.1914841,0.3935422,0.04405816,0.027570441 +fold1_WT_idx001144,kcat,RealKcat,MKLNRRDFVRLAAMSVFAQPVLAALPSVEEARRFRLELRPEQRNWIPQSEMPVDLWGLSDSQLTLRQGEPVEIEVVNQLPEPTTLHWHGLRIENAMDGVSGLTQEPIPPGGTFTYRFTPEDAGTFWAHSHHKTYEQLARGLYLPVVVEEKIASDTDQDILMVIDDWRVNNEGQLDSESLGSLHEWAHGGRLGNFLTINKEVQPSFTVKAGSRVRLRLLNTANARIFAVDLPEVPAWILAKDGQPLANLMQVTETVVMAPAERYDLILDIPRDAEGQLSVTMPTDRAPIEMAYLQVEGLHESERVQSPDPLPANPIEEISPDQIPDHKLVLDMTGGAMGSMTQAVYNGQQMSMQELIQHRQIWAFNGVANRPLDPLLEARSGELVEIEIINNTGWAHGMHLHGHHFKADLARYNPDLWHDTLLMDSGESSRIRFIAGKPGSWLLHCHMIEHQAAGMVSWIKVIG,[Cu+2],d-lactaldehyde,4,0.048470832,0.055403225,0.094410025,0.13857248,0.3631568,0.13316861,0.11823237,0.048585664 +fold1_WT_idx001152,kcat,RealKcat,MKVIVLGSSHGGYEAVEELLNLHPDAEIQWYEKGDFISFLSCGMQLYLEGKVKDVNSVRYMTGEKMESRGVNVFSNTEITAIQPKEHQVTVKDLVSGEERVENYDKLIISPGAVPFELDIPGKDLDNIYLMRGRQWAIKLKQKTVDPEVNNVVVIGSGYIGIEAAEAFAKAGKKVTVIDILDRPLGVYLDKEFTDVLTEEMEANNITIATGETVERYEGDGRVQKIVTDKNAYDADLVVVAVGVRPNTAWLKGTLELHPNGLIKTDEYMRTSEPDVFAVGDATLIKYNPADTEVNIALATNARKQGRFAVKNLEEPVKPFPGVQGSSGLAVFDYKFASTGINEVMAQKLGKETKAVTVVEDYLMDFNPDKQKAWFKLVYDPETTQILGAQLMSKADLTANINAISLAIQAKMTIEDLAYADFFFQPAFDKPWNIINTAALEAVKQER,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,p-nitrobenzaldehyde,5,0.12142933,0.030581754,0.039192002,0.06524914,0.2486177,0.40902424,0.052059885,0.033845957 +fold1_WT_idx001153,kcat,RealKcat,MKVIVLGSSHGGYEAVEELLNLHPDAEIQWYEKGDFISFLSCGMQLYLEGKVKDVNSVRYMTGEKMESRGVNVFSNTEITAIQPKEHQVTVKDLVSGEERVENYDKLIISPGAVPFELDIPGKDLDNIYLMRGRQWAIKLKQKTVDPEVNNVVVIGSGYIGIEAAEAFAKAGKKVTVIDILDRPLGVYLDKEFTDVLTEEMEANNITIATGETVERYEGDGRVQKIVTDKNAYDADLVVVAVGVRPNTAWLKGTLELHPNGLIKTDEYMRTSEPDVFAVGDATLIKYNPADTEVNIALATNARKQGRFAVKNLEEPVKPFPGVQGSSGLAVFDYKFASTGINEVMAQKLGKETKAVTVVEDYLMDFNPDKQKAWFKLVYDPETTQILGAQLMSKADLTANINAISLAIQAKMTIEDLAYADFFFQPAFDKPWNIINTAALEAVKQER,CC1=CC(=O)c2c(O)cccc2C1=O,p-nitrobenzaldehyde,4,0.0408349,0.045908663,0.117770076,0.13504177,0.43111765,0.13717046,0.05199842,0.040157974 +fold1_WT_idx001156,kcat,RealKcat,MKVIVLGSSHGGYEAVEELLNLHPDAEIQWYEKGDFISFLSCGMQLYLEGKVKDVNSVRYMTGEKMESRGVNVFSNTEITAIQPKEHQVTVKDLVSGEERVENYDKLIISPGAVPFELDIPGKDLDNIYLMRGRQWAIKLKQKTVDPEVNNVVVIGSGYIGIEAAEAFAKAGKKVTVIDILDRPLGVYLDKEFTDVLTEEMEANNITIATGETVERYEGDGRVQKIVTDKNAYDADLVVVAVGVRPNTAWLKGTLELHPNGLIKTDEYMRTSEPDVFAVGDATLIKYNPADTEVNIALATNARKQGRFAVKNLEEPVKPFPGVQGSSGLAVFDYKFASTGINEVMAQKLGKETKAVTVVEDYLMDFNPDKQKAWFKLVYDPETTQILGAQLMSKADLTANINAISLAIQAKMTIEDLAYADFFFQPAFDKPWNIINTAALEAVKQER,O=C1C(Cl)=C(Cl)C(=O)c2ccccc21,p-nitrobenzaldehyde,4,0.03359665,0.037554182,0.14357409,0.10071285,0.4969569,0.101996474,0.050106026,0.03550285 +fold1_WT_idx001165,kcat,RealKcat,MSFKTLSALALALGAAVQFASAAVPLVQKRATCDDGRTTANAACCILFPILDDIQENLFDGAQCGEEVHESLRLTFHDAIGFSPTLGGGGADGSIIAFDTIETNFPANAGIDEIVSAQKPFVAKHNISAGDFIQFAGAVGVSNCPGGVRIPFFLGRPDAVAASPDHLVPEPFDSVDSILARMGDAGFSPVEVVWLLASHSIAAADKVDPSIPGTPFDSTPGVFDSQFFIETQLKGRLFPGTADNKGEAQSPLQGEIRLQSDHLLARDPQTACEWQSMVNNQPKIQNRFAATMSKMALLGQDKTKLIDCSDVIPTPPALVGAAHLPAGFSLSDVEQACAATPFPALTADPGPVTSVPPVPGS,OO,16-ketoestrone,6,0.05367396,0.03488456,0.21538159,0.03856361,0.081676714,0.101913765,0.3037586,0.17014724 +fold1_WT_idx001179,kcat,RealKcat,MNPSLNAFRPGRLLVAASLTASLLSLSVQAATLTRDNGAPVGDNQNSQTAGPNGSVLLQDVQLLQKLQRFDRERIPERVVHARGTGAHGEFVASADISDLSMAKVFRKGEKTPVFVRFSAVVHGNHSPETLRDPRGFATKFYTADGNWDLVGNNFPTFFIRDAIKFPDMVHAFKPDPRSNLDDDSRRFDFFSHVPEATRTLTLLYSNEGTPASYREMDGNSVHAYKLVNARGEVHYVKFHWKSLQGQKNLDPKQVAEVQGRDYSHMTNDLVSAIRKGDFPKWDLYIQVLKPEDLAKFDFDPLDATKIWPGIPERKIGQMVLNRNVDNFFQETEQVAMAPSNLVPGIEPSEDRLLQGRLFAYADTQMYRVGANGLGLPVNRPRSEVNTVNQDGALNAGHSTSGVNYQPSRLDPREEQASARYVRTPLSGTTQQAKIQREQNFKQTGELFRSYGKKDQADLIASLGGALAITDDESKYIMLSYFYKADSDYGTGLAKVAGADLQRVRQLAAKLQD,OO,1-butanol,7,0.016321503,0.017105801,0.013901626,0.030753655,0.023884475,0.019997505,0.015452586,0.86258286 +fold1_WT_idx001194,kcat,RealKcat,MKTQTKVMGGHVLLTVFTLCMLCSAVRAQLSPDIYAKSCPNLLQIVRDQVKIALKAEIRMAASLIRLHFHDCFVNGCDASVLLDGTNSEKLAIPNVNSVRGFEVIDTIKAAVENACPGVVSCADILTLAARDSVYLSGGPQWRVALGRKDGLVANQSSANNLPSPFEPLDAIIAKFAAVGLNVTDVVALSGAHTFGQAKCDLFSNRLFNFTGAGTPDSTLETTLLSDLQTVCPIGGNGNKTAPLDRNSTDAFDNNYFKNLLEGKGLLSSDQILFSSDLAVNTTKRLVEAYSRSQYLFFRDFTCSMIRMGSLVNGASGEVRTNCRVIN,OO,nad+,6,0.06808161,0.049984798,0.14883429,0.043534115,0.070164025,0.042612676,0.5453832,0.031405248 +fold1_WT_idx001200,kcat,RealKcat,QLNATFYSGTCPNASAIVRSTIQQAFQSDTRIGASLIRLHFHDCFVDGCDASILLDDSGSIQSEKNAGPNANSARGFNVVDNIKTALENTCPGVVSCSDILALASEASVSLTGGPSWTVLLGRRDSLTANLAGANSAIPSPFEGLSNITSKFSAVGLNTNDLVALSGAHTFGRARCGVFNNRLFNFSGTNGPDPTLNSTLLSSLQQLCPQNGSASTITNLDLSTPDAFDNNYFANLQSNNGLLQSDQELFSTLGSATIAVVTSFASNQTLFFQAFAQSMINMGNISPLTGSNGEIRLDCKKVDGS,O=N[O-],imp,4,0.049747165,0.08443689,0.04590406,0.02803991,0.6237672,0.032471202,0.109897405,0.025736252 +fold1_MD_idx001201,kcat,RealKcat,MSKAIKYYYDFLSQPSRALWIAMKLGKTPFEDCPVALRKQEQLTDEYRSINRFQKVPAIVDGKFQLGESVSIVRYLADKGVFSEQLYPKTLEERARVDEFLEWQHFNVRLVCSLFFRQVWLLPAKGLAPAPKPEAVKKLIKDVESNLGLLERLWLEKDFLVGDKLTVADIFGSSEINQMKLCQYNVNEKQFPKVAKWMERVRDATNPYYDEAHSFVYKTSQQAVKAKN,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,imp,3,0.06734416,0.0684405,0.13336901,0.31443578,0.12114227,0.17818812,0.07242869,0.044651493 +fold1_WT_idx001204,kcat,RealKcat,MHSPSSTSFTWILITLGCLAFYASLSDAQLTPTFYDTSCPNVSNIVRDIIINELRSDPRITASILRLHFHDCFVNGCDASILLDNTTSFLTEKDALGNANSARGFPTVDRIKAAVERACPRTVSCADVLTIAAQQSVNLAGGPSWRVPLGRRDSLQAFLDLANANLPAPFFTLPQLKDAFAKVGLDRPSDLVALSGGHTFGKNQCRFIMDRLYNFSNTGLPDPTLNTTYLQTLRQQCPLNGNQSVLVDFDLRTPTVFDNKYYVNLKEQKGLIQSDQELFSSPNATDTIPLVRSFADGTQKFFNAFVEAMNRMGNITPLTGTQGEIRLNCRVVNSNSLLHDIVEVVDFVSSM,N[C@@H](CO)Cc1ccc(O)cc1,h2o,6,0.025902418,0.061240137,0.042967297,0.098696195,0.16467029,0.035035893,0.54800653,0.023481233 +fold1_WT_idx001209,kcat,RealKcat,MVSQETIKHVKDLIAENEIFVASKTYCPYCHAALNTLFEKLKVPRSKVLVLQLNDMKEGADIQAALYEINGQRTVPNIYINGKHIGGNDDLQELRETGELEELLEPILAN,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,3-acetylpyridine-adenine dinucleotide,5,0.05454521,0.049729355,0.08789224,0.20188868,0.10268408,0.35673675,0.08755001,0.05897366 +fold1_MD_idx001211,kcat,RealKcat,MEAKIDELINNDPVWSSQNESLISKPYNHILLKPGKNFRLNLIVQINRVMNLPKDQLAIVSQIVELLHNSSLLIDDIEDNAPLRRGQTTSHLIFGVPSTINTANYMAFRAMQLVSQLTTKEPLYHNLITIFNEELINLARGQGLDIYWRDFLPEIIPTQEMYLNMVMNKTGGLFRLTLRLMEALSPSSHHGHSLVPFINLLGIIYQIRDDYLNLKDFQMSSEKGFAEDITEGKLSFPIVHALNFTKTKGQTEQHNEILRILLLRTSDKDIKLKLIQILEFDTNSLAYTKNFINQLVNMIKNDNENKYLPDLASHSDTATNLHDELLYIIDHLSEL,C=C(C)CCOP(=O)(O)OP(=O)(O)O,nad+,2,0.013463458,0.07922749,0.7669671,0.06486111,0.03071447,0.017920377,0.014970409,0.011875552 +fold1_WT_idx001221,kcat,RealKcat,MPVDKNLRDLEPGIHTDLEGRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQHQTSELWLKLLAHELRAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVLETLTPSEYMGFRDVLGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAGQARLREVLEAPSLYEEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPVFERIYENTDRYWREYSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTGGSSGVGFLQQALALTFFPELFDVRTSVGVDNRPPQGSADAGKR,O=O,tropinone,4,0.02921899,0.03631635,0.05264195,0.09094198,0.5005767,0.2161524,0.044394437,0.029757148 +fold1_MD_idx001222,kcat,RealKcat,MMLSATQPLSEKLPAHGCRHVAIIMDGNGRWAKKQGKIRAFGHKAGAKSVRRAVSFAANNGIEALTLYAFSSENWNAPAQEVSALMELFVWALDSEVKSLHRHNVRLRIIGDTSRFNSRLQERIRKSEALTAGNTGLTLNIAANYGGRWDIVQGVRQLAEKVQQGNLQPDQIDEEMLNQHVCMHELAPVDLVIRTGGEHRISNFLLWQIAYAELYFTDVLWPDFDEQDFEGALNAFANRERRFGGTEPGDETA,C=C(C)CCOP(=O)(O)OP(=O)(O)O,nadph,1,0.09015739,0.49994946,0.089630835,0.1058287,0.11326106,0.043578595,0.032613095,0.02498089 +fold1_WT_idx001222,kcat,RealKcat,MPVDKNLRDLEPGIHTDLEGRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQHQTSELWLKLLAHELRAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVLETLTPSEYMGFRDVLGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAGQARLREVLEAPSLYEEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPVFERIYENTDRYWREYSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTGGSSGVGFLQQALALTFFPELFDVRTSVGVDNRPPQGSADAGKR,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,nadph,4,0.019703323,0.02057803,0.03668758,0.103728585,0.49810368,0.28118932,0.02366615,0.016343253 +fold1_WT_idx001227,kcat,RealKcat,MFSAGHKIKGTVVLMPKNELEVNPDGSAVDNLNAFLGRSVSLQLISATKADAHGKGKVGKDTFLEGINTSLPTLGAGESAFNIHFEWDGSMGIPGAFYIKNYMQVEFFLKSLTLEAISNQGTIRFVCNSWVYNTKLYKSVRIFFANHTYVPSETPAPLVSYREEELKSLRGNGTGERKEYDRIYDYDVYNDLGNPDKSEKLARPVLGGSSTFPYPRRGRTGRGPTVTDPNTEKQGEVFYVPRDENLGHLKSKDALEIGTKSLSQIVQPAFESAFDLKSTPIEFHSFQDVHDLYEGGIKLPRDVISTIIPLPVIKELYRTDGQHILKFPQPHVVQVSQSAWMTDEEFAREMIAGVNPCVIRGLEEFPPKSNLDPAIYGDQSSKITADSLDLDGYTMDEALGSRRLFMLDYHDIFMPYVRQINQLNSAKTYATRTILFLREDGTLKPVAIELSLPHSAGDLSAAVSQVVLPAKEGVESTIWLLAKAYVIVNDSCYHQLMSHWLNTHAAMEPFVIATHRHLSVLHPIYKLLTPHYRNNMNINALARQSLINANGIIETTFLPSKYSVEMSSAVYKNWVFTDQALPADLIKRGVAIKDPSTPHGVRLLIEDYPYAADGLEIWAAIKTWVQEYVPLYYARDDDVKNDSELQHWWKEAVEKGHGDLKDKPWWPKLQTLEDLVEVCLIIIWIASALHAAVNFGQYPYGGLIMNRPTASRRLLPEKGTPEYEEMINNHEKAYLRTITSKLPTLISLSVIEILSTHASDEVYLGQRDNPHWTSDSKALQAFQKFGNKLKEIEEKLVRRNNDPSLQGNRLGPVQLPYTLLYPSSEEGLTFRGIPNSISI,Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1,epitestosterone,6,0.050845843,0.07669841,0.08027351,0.09927026,0.10108268,0.090650305,0.4558047,0.045374308 +fold1_WT_idx001235,kcat,RealKcat,MKKGVLRPGHIQLRVLNLESALAHYRDLLGLIEVDRDDFGRVYLKAWTEVDKFSLVLREADEPGMDFMGFKVVDEDALRQLERDLMAYGCAVEQLPAGELNSCGRRVRFQAPSGHHFELYADKEYTGKWGVNEVNPEAWPRDLKGMAAVRFDHALMYGDELPATYDLFTKVLGFYLAEQVLDENGTRVAQFLSLSTKAHDVAFIHHPEKGRLHHVSFHLETWEDVLRAADLISMTDTSIDIGPTRHGLTHGKTIYFFDPSGNRNEVFCGGDYNYPDHKPVTWTTDQLGKAIFYHDRILNERFMTVLT,O=[N+]([O-])c1ccc(O)c(O)c1,nadp+,6,0.051870503,0.075758144,0.0819852,0.1768639,0.12742054,0.10327404,0.34897068,0.03385702 +fold1_MD_idx001244,kcat,RealKcat,MASRIAKDVTELIGNTPLVYLNNVAEGCVGRVAAKLEMMEPCSSVKDRIGFSMISDAEKKGLIKPGESVLIEPTSGNTGVGLAFTAAAKGYKLIITMPASMSTERRIILLAFGVELVLTDPAKGMKGAIAKAEEILAKTPNGYMLQQFENPANPKIHYETTGPEIWKGTGGKIDGFVSGIGTGGAITGAGKYLKEQNANVKLYGVEPVESAILSGGKPGPHKIQGIGAGFIPSVLNVDLIDEVVQVSSDESIDMARQLALKEGLLVGISSGAAAAAAIKLAQRPENAGKLFVAIFPSFGERYLSTVLFDATRKEAEAMTFEA,[S-2],"17alpha,21-dihydroxy-5beta-pregnane-3,11,20-trione",6,0.03161579,0.042370003,0.054725137,0.04558064,0.2897334,0.04899292,0.30550203,0.18148008 +fold1_MD_idx001246,kcat,RealKcat,MASRIAKDVTELIGNTPLVYLNNVAEGCVGRVAAKLEMMEPCSSVKDRIGFSMISDAEKKGLIKPGESVLIEPTAGNTGVGLAFTAAAKGYKLIITMPASMSTERRIILLAFGVELVLTDPAKGMKGAIAKAEEILAKTPNGYMLQQFENPANPKIHYETTGPEIWKGTGGKIDGFVSGIGTGGTITGAGKYLKEQNANVKLYGVEPVESAILSGGKPGPHKIQGIGAGFIPSVLNVDLIDEVVQVSSDESIDMARQLALKEGLLVGISSGAAAAAAIKLAQRPENAGKLFVAIFPSFGERYLSTVLFDATRKEAEAMTFEA,[S-2],"5beta-androstane-3,17-dione",6,0.040435627,0.051017053,0.07448136,0.054567613,0.29478145,0.0770455,0.33137217,0.07629917 +fold1_WT_idx001246,kcat,RealKcat,MKTLCTHSLPKEKMPYLLRSGEGERYLFGRQVATVMANGRSTGDLFEIVLLSGGKGDAFPLHVHKDTHEGILVLDGKLELTLDGERYLLISGDYANIPAGTPHSYRMQSHRTRLVSYTMKGNVAHLYSVIGNPYDHAEHPPYASEEVSNERFAEAAAVADIVFLDEAKPACSAKLAELTELPDGAVPYVLESGEGDRLLTGDQLHRIVAAQKNTDGQFIVVSSEGPKGDRIVDHYHEYHTETFYCLEGQMTMWTDGQEIQLNPGDFLHVPANTVHSYRLDSHYTKMVGVLVPGLFEPFFRTLGDPYEGHIFPCEPQALRFDRILQNIEALDLKVMKP,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,"5beta-androstane-3,17-dione",3,0.10279628,0.12581788,0.14945671,0.21673216,0.19767487,0.1279392,0.048348118,0.031234728 +fold1_MD_idx001247,kcat,RealKcat,MASRIAKDVTELIGNTPLVYLNNVAEGCVGRVAAKLEMMEPCSSVKDRIGFSMISDAEKKGLIKPGESVLIEPTTGNTGVGLAFTAAAKGYKLIITMPASMSTERRIILLAFGVELVLTDPAKGMKGAIAKAEEILAKTPNGYMLQQFENPANPKIHYETTGPEIWKGTGGKIDGFVSGIGTGGTITGAGKYLKEQNANVKLYGVEPVESAILSGGKPGPHKIQGIGAGFIPSVLNVDLIDEVVQVSSDESIDMARQLALKEGLLVGISSGAAAAAAIKLAQRPENAGKLFVAIFPSFGERYLSTVLFDATRKEAEAMTFEA,[S-2],"5beta-androstane-3,17-dione",4,0.04405481,0.05554995,0.08448675,0.05635958,0.31981593,0.06496805,0.2786099,0.09615506 +fold1_WT_idx001249,kcat,RealKcat,MGRYRIRVATGAWLFSGSYNRVQLWLVGTRGEAELELQLRPARGEEEEFDHDVAEDLGLLQFVRLRKHHWLVDDAWFCDRITVQGPGACAEVAFPCYRWVQGEDILSLPEGTARLPGDNALDMFQKHREKELKDRQQIYCWATWKEGLPLTIAADRKDDLPPNMRFHEEKRLDFEWTLKAGALEMALKRVYTLLSSWNCLEDFDQIFWGQKSALAEKVRQCWQDDELFSYQFLNGANPMLLRRSTSLPSRLVLPSGMEELQAQLEKELQNGSLFEADFILLDGIPANVIRGEKQYLAAPLVMLKMEPNGKLQPMVIQIQPPNPSSPTPTLFLPSDPPLAWLLAKSWVRNSDFQLHEIQYHLLNTHLVAEVIAVATMRCLPGLHPIFKFLIPHIRYTMEINTRARTQLISDGGIFDKAVSTGGGGHVQLLRRAAAQLTYCSLCPPDDLADRGLLGLPGALYAHDALRLWEIIARYVEGIVHLFYQRDDIVKGDPELQAWCREITEVGLCQAQDRGFPVSFQSQSQLCHFLTMCVFTCTAQHAAINQGQLDWYAWVPNAPCTMRMPPPTTKEDVTMATVMGSLPDVRQACLQMAISWHLSRRQPDMVPLGHHKEKYFSGPKPKAVLNQFRTDLEKLEKEITARNEQLDWPYEYLKPSCIENSVTI,CCCCC[C@@H](/C=C/C=C\CCCCCCCC(=O)O)OO,3beta-hydroxyandrost-5-en-17-one,4,0.081120156,0.098163545,0.11085131,0.094287485,0.40199053,0.1321019,0.049139928,0.03234515 +fold1_WT_idx001250,kcat,RealKcat,MGLYRIRVSTGASLYAGSNNQVQLWLVGQHGEAALGKRLWPARGKETELKVEVPEYLGPLLFVKLRKRHLLKDDAWFCNWISVQGPGAGDEVRFPCYRWVEGNGVLSLPEGTGRTVGEDPQGLFQKHREEELEERRKLYRWGNWKDGLILNMAGAKLYDLPVDERFLEDKRVDFEVSLAKGLADLAIKDSLNVLTCWKDLDDFNRIFWCGQSKLAERVRDSWKEDALFGYQFLNGANPVVLRRSAHLPARLVFPPGMEELQAQLEKELEGGTLFEADFSLLDGIKANVILCSQQHLAAPLVMLKLQPDGKLLPMVIQLQLPRTGSPPPPLFLPTDPPMAWLLAKCWVRSSDFQLHELQSHLLRGHLMAEVIVVATMRCLPSIHPIFKLIIPHLRYTLEINVRARTGLVSDMGIFDQIMSTGGGGHVQLLKQAGAFLTYSSFCPPDDLADRGLLGVKSSFYAQDALRLWEIIYRYVEGIVSLHYKTDVAVKDDPELQTWCREITEIGLQGAQDRGFPVSLQARDQVCHFVTMCIFTCTGQHASVHLGQLDWYSWVPNAPCTMRLPPPTTKDATLETVMATLPNFHQASLQMSITWQLGRRQPVMVAVGQHEEEYFSGPEPKAVLKKFREELAALDKEIEIRNAKLDMPYEYLRPSVVENSVAI,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-],3beta-hydroxyandrost-5-en-17-one 3-sulfate,4,0.07106108,0.09283058,0.16880889,0.06724204,0.34889516,0.14294565,0.052985586,0.055230998 +fold1_WT_idx001258,kcat,RealKcat,MALSKISPTEGSRRILEDHHIDEDVGFALPHPLVELPDAYSPWVLVARNLPVLIENGQLREEVEKLPTLSTDGLRGHRLQRLAHLALGYITMAYVWNRGDDDVRKVLPRNIAVPYCELSEKLGLPPILSYADCVLANWKKKDPNGPMTYENMDILFSFPGGDCDKGFFLVSLLVEIAASPAIKAIPTVSSAVERQDLKALEKALHDIATSLEKAKEIFKRMRDFVDPDTFFHVLRIYLSGWKCSSKLPEGLLYEGVWDTPKMFSGGSAGQSSIFQSLDVLLGIKHEAGKESPAEFLQEMREYMPPAHRNFLFFLESAPPVREFVISRHNEDLTKAYNECVNGLVSVRKFHLAIVDTYIMKPSKKKPTDGDKSEEPSNVESRGTGGTNPMTFLRSVKDTTEKALLSWP,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,(1s)-(+)-camphorquinone,5,0.041095044,0.07260763,0.08754562,0.2625868,0.17797934,0.30415308,0.02676893,0.027263533 +fold1_MD_idx001259,kcat,RealKcat,MTGLYELVWRVLHALLCLHRTLTSWLRVRFGTWNWIWRRCCRAASAAVLAPLGFTLRKPPAVGRNRRHHRHPRGGSCLAAAHHRMRWRADGRSLEKLPVHMGLVITEVEQEPSFSDIASLVVWCMAVGISYISVYDHQGIFKRNNSRLMDEILKQQQELLGLDCSKYSPEFANSNDKDDQVLNCHLAVKVLSPEDGKADIVRAAQDFCQLVAQKQKRPTDLDVDTLASLLSSNGCPDPDLVLKFGPVDSTLGFLPWHIRLTEIVSLPSHLNISYEDFFSALRQYAACEQHLGK,C=C(C)CCOP(=O)(O)OP(=O)(O)O,"9,10-phenanthroquinone",2,0.047554303,0.06426407,0.58141315,0.15686963,0.06619175,0.04633867,0.018452663,0.018915744 +fold1_MD_idx001263,kcat,RealKcat,MNLEKINELTAQDMAGVNAAILEQLNSDVQLINQLGYYIVSGGGKRIRPMIAVLAARAVGYEGNAHVTIAALIEFIHTATLLHDDVVDESDMARGKATANAAFGNAASVLVGDFIYTRAFQMMTSLGSLKVLEVMSEAVNVIAEGEVLQLMNVNDPDITEENYMRVIYSKTARLFEAAAQCSGILAGCTPEEEKGLQDYGRYLGTAFQLIDDLLDYNADGEQLGKNVGDDLNEGKPTLPLLHAMHHGTPEQAQMIRTAIEQGNGRHLLEPVLEAMNACGSLEWTRQRAEEEADKAIAALQVLPDTPWREALIGLAHIAVQRDR,C=C(C)CCOP(=O)(O)OP(=O)(O)O,4-nitroacetophenone,1,0.01563621,0.78373015,0.07581111,0.027648736,0.045766495,0.021484723,0.016000174,0.013922401 +fold1_WT_idx001264,kcat,RealKcat,MRYTPEVSLDEYGVSLQNGFLPHSPPLKTMESPYYWPWEHIVSDLPDHIRFRTIRQAVETLPVLSTSKLQGEPEWRRAYLLLAYLTHAYIWGGEKPKDVLPPAISSPFLEVSSHLELPPCATYAALNLWNYATSDPNADLTDPDLLSVTASFTGTKDEEWFLMISVALEAKGAQLIPLMLDTIHAVSIDDAQLACDSLLALSEGLKELRKLLERMYEKNRPSVFYHQLRPLLAGSKNMASAGLPNGVFYDIGDGQGQWHQYSGGSNAQSSLIQTFDIFLGVEHIATGGMKTNDAVQPRAKNGFMQEMRNYMPGPHRRFLEMLTRVSNVRAYALSHKANSPIRDAYNAAVMSLGVFRDSHIQIVTRYIIMAAKAKPPTNESTQVNLATSTTTHMRDKNEKLTGGIHGTGGTDLIPFLKQTRDTTKATASYD,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,4-nitroacetophenone,4,0.03616311,0.052171238,0.097779796,0.25716367,0.37908167,0.095486835,0.050124466,0.032029185 +fold1_MD_idx001285,kcat,RealKcat,MNSNKELMQRRSQAIPRGVGQIHPIFADRAENCRVWDVEGREYLDFAGGQAVLNTGHLHPKVVAAVEAQLKKLSHTCFQVLAYEPYLELCEIMNQKVPGDFAKKTLLVTTGSEAVENAVKIARAATKRSGTIAFSGAYHGRTHYTLALTGKVNPYSAGMGLMPGHVYRALYPCPLHGISEDDAIASIHRIFKNDAAPEDIAAIVIEPVQGEGGFYASSPAFMQRLRALCDEHGIMLIADEVQSGAGRTGTLFAMEQMGVAPDLTTFAKSIAGGFPLAGVTGRAEVMDAVAPGGLGGTYAGNPIACVAALEVLKVFEQENLLQKANDLGQKLKDGLLAIAEKHPEIGDVRGLGAMIAIELFEDGDHNKPDAKLTAEIVARARDKGLILLSCGPYYNVLRILVPLTIEDAQIRQGLEIISQCFDEAKQ,NCCCC(=O)O,nadph,5,0.06996661,0.06964214,0.13908118,0.12592334,0.24731635,0.26783472,0.046512403,0.033723235 +fold1_MD_idx001287,kcat,RealKcat,MNSNKELMQRRSQAIPRGVGQIHPIFADRAENCRVWDVEGREYLDFAGGIAVLNTGHLHPKVVAAVEAQLKKLSHTCFQVLAYEPYLELCEIMNQKVPGDFAKKTLLVTTGSEAVENAVKIARAATKRSGTIAFSGAYHGRTHYTLALTGKVNPYSAGMGLMPGHVYRALYPCPLHGISEDDAIASIHRIFKNDAAPEDIAAIVIEPVQGEGGFYASSPAFMQRLRALCDEHGIMLIADEAQSGAGRTGTLFAMEQMGVAPDLTTFAKSIAGGFPLAGVTGRAEVMDAVAPGGLGGTYAGNPIACVAALEVLKVFEQENLLQKANDLGQKLKDGLLAIAEKHPEIGDVRGLGAMIAIELFEDGDHNKPDAKLTAEIVARARDKGLILLSCGPYYNVLRILVPLTIEDAQIRQGLEIISQCFDEAKQ,O=C([O-])CCC(=O)[O-],nadph,4,0.057107504,0.068474576,0.15423484,0.10083909,0.4322638,0.10116242,0.05400546,0.03191227 +fold1_WT_idx001289,kcat,RealKcat,MHFPGHSSKKEESAQAALTKLNSWFPTTKNPVIISAPMYLIANGTLAAEVSKAGGIGFVAGGSDFRPGSSHLTALSTELASARSRLGLTDRPLTPLPGIGVGLILTHTISVPYVTDTVLPILIEHSPQAVWLFANDPDFEASSEPGAKGTAKQIIEALHASGFVVFFQVGTVKDARKAAADGADVIVAQGIDAGGHQLATGSGIVSLVPEVRDMLDREFKEREVVVVAAGGVADGRGVVGALGLGAEGVVLGTRFTVAVEASTPEFRRKVILETNDGGLNTVKSHFHDQINCNTIWHNVYDGRAVRNASYDDHAAGVPFEENHKKFKEAASSGDNSRAVTWSGTAVGLIKDQRPAGDIVRELREEAKERIKKIQAFAA,CCCC[N+](=O)[O-],nadph,5,0.032973528,0.034538593,0.08206158,0.11749942,0.27811655,0.36217734,0.064586945,0.028046023 +fold1_MD_idx001293,kcat,RealKcat,MSSTHQLVSSMISSSSSTFLAPSNFNLRTRNACLPMAKRVNTCKCVATPQEKIEYKTKVSRNSNMSKLQAGYLFPEIARRRSAHLLKYPDAQVISLGIGDTTEPIPEVITSAMAKKAHELSTIEGYSGYGAEQGAKPLRAAIAKTFYGGLGIGDDDVFVSDGAKCDISRLQVMFGSNVTIAVQDPSYPAYVDSSVIMGQTGQFNTDVQKYGNIEYMRCTPENGFFPDLSTVGRTDIIFFCSPNNPTGAAATREQLTQLVEFAKKNGSIIVYDSAYAMYMSDDNPRSIFEIPGAEEVAMETASFSKYAGFTGVRLGWTVIPKKLLYSDGFPVAKDFNRIICTCFNGASNISQAGALACLTPEGLEAMHKVIGFYKENTNIIIDTFTSLGYDVYGGKNASYVWVHFPNQSSWDVFAEILEKTHVVTTPGSGFGPGGEGFVRVSAFGHRENILEACRRFKQLYK,O=C(O)CCC(=O)C(=O)O,nadph,4,0.028596599,0.04270122,0.057512492,0.219762,0.43616483,0.11821071,0.06285187,0.034200232 +fold1_MD_idx001297,kcat,RealKcat,MKPLSWSEAFGKGAGRIQAETIRELLKLTQRPGILSFAGGLPAPELFPKEEAAEAAARILREKGEVALQYSPTEGYAPLRAFVAEWIGVRPEEVLITTGSQQALDLVGKVFLDEGSPVLLEAPSYMGAIQAFRLQGPRFLTVPAGEEGPDLDALEEVLKRERPRFLYLIPSFQNPTGGLTPLPARKRLLQMVMERGLVVVEDDAYRELYFGEARLPSLFELAREAGYPGVIYLGSFSKVLSPGLRVAFAVAHPEALQKLVQAKQGADLHTPMLNQMLVHELLKEGFSERLERVRRVYREKAQAMLHALDREVPKEVRYTRPKGGMFVWMELPKGLSAEGLFRRALEENVAFVPGGPFFANGGGENTLRLSYATLDREGIAEGVRRLGRALKGLLALV,N[C@@H](CCCC(=O)O)C(=O)O,nadph,2,0.016774358,0.032564472,0.6567939,0.04299053,0.11058335,0.081663966,0.03494997,0.02367942 +fold1_MD_idx001300,kcat,RealKcat,MKPLSWSEAFGKGAGRIQASTIQELLKLTQRPGILSFAGGLPAPELFPKEEAAEAAARILREKGEVALQYSPTEGYAPLRAFVAEWIGVRPEEVLITTGSQQALDLVGKVFLDEGSPVLLEAPSYMGAIQAFRLQGPRFLTVPAGEEGPDLDALEEVLKRERPRFLYLIPSFQNPTGGLTPLPARKRLLQMVMERGLVVVEDDAYRELYFGEARLPSLFELAREAGYPGVIYLGSFSKVLSPGLRVAFAVAHPEALQKLVQAKQGADLHTPMLNQMLVHELLKEGFSERLERVRRVYREKAQAMLHALDREVPKEVRYTRPKGGMFVWMELPKGLSAEGLFRRALEENVAFVPGGPFFANGGGENTLRLSYATLDREGIAEGVRRLGRALKGLLALV,O=C(O)CCC(=O)C(=O)O,nadph,2,0.022097358,0.05615732,0.6032331,0.07715862,0.07887544,0.09271893,0.041667923,0.02809132 +fold1_WT_idx001304,kcat,RealKcat,METPILIKLGNGLSIPSVQELAKLTLAEIPSRYTCTGESPLNNIGASVTDDETVPVIDLQNLLSPEPVVGKLELDKLHSACKEWGFFQLVNHGVDALLMDNIKSEIKGFFNLPMNEKTKYGQQDGDFEGFGQPYIESEDQRLDWTEVFSMLSLPLHLRKPHLFPELPLPFRETLESYLSKMKKLSTVVFEMLEKSLQLVEIKGMTDLFEDGLQTMRMNYYPPCPRPELVLGLTSHSDFSGLTILLQLNEVEGLQIRKEERWISIKPLPDAFIVNVGDILEIMTNGIYRSVEHRAVVNSTKERLSIATFHDSKLESEIGPISSLVTPETPALFKRGRYEDILKENLSRKLDGKSFLDYMRM,COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341,nadph,2,0.07720238,0.08261178,0.46630076,0.15403493,0.10682818,0.0709322,0.022862501,0.019227233 +fold1_MD_idx001309,kcat,RealKcat,MKTLSPAVITLLWRQDAAEFYFSRLSHLPWAMLLHSGYADHPYSRFDIVVAEPICTLTTFGKETVVSESEKRTTTTDDPLQVLQQVLDRADIRPTHNEDLPFQGGALGLFGYDLGRRFESLPEIAEQDIVLPDMAVGIYDWALIVDHQRHTVSLLSHNDVNARRAWLESQQFSPQEDFTLTSDWQSNMTREQYGEKFRQVQEYLHSGDCYQVNLAQRFHATYSGDEWQAFLQLNQANRAPFSAFLRLEQGAILSLSPERFILCDNSEIQTRPIAGTLPRLPDPQEDSKQAVKLANSAKDRAENLMIVDLMRNDIGRVAVAGSVKVPELFVVEPFPAVHHLVSTITAQLPEQLHASDLLRAAFPGGSITGAPKVRAMEIIDELEPQRRNAWCGSIGYLSFCGNMDTSITIRTLTAINGQIFCSAGGGIVADSQEEAEYQETFDKVNRILKQLEK,C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O,nadph,1,0.06768164,0.3903323,0.14081152,0.2091654,0.08119964,0.054913484,0.032887526,0.023008436 +fold1_MD_idx001314,kcat,RealKcat,MQEIIDQFAIDKEKMEIIVSKLLEEMENGLQDKPSTLQMLPTYAPIPTGKEVGTFMGIDVGGTNLRVLLLEIPEPGVRGELKSVECIMPKTSTTVDQFFGFIAQKIKEFVENNNLKEKEIKAGLTFSFAVEQIAIDKGIQQSWTKGWDVKESIGKDIVEIFHNQLAKINVNNIRIVAFINDTTGTFANLAYDDASCGMGLIFGTGTNGCYIEKTSNFAASKLKSVYKEDYMIVNTEWGGLQFPELGLNRFDDMINDVSVNKDQQRYEKMSSGIYMGWLARLAIRELIEKKVIFERYADAEVFSNSPDDTQFNDKKKYSSRHTEIVEDTSPELSRVDTILKSLGVNDSTLEERKILKAITEAVVKRAAYLSAAATVALYRKMVPYMKERTTAGIDGTVYEKSVPFKRFYLEAIRLLQPKENFTCQLSKDGSGLGAVIVAAAVACKH,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,nadph,6,0.021204408,0.028081983,0.05175999,0.039563034,0.043184713,0.039104603,0.75849164,0.018609647 +fold1_WT_idx001317,kcat,RealKcat,MSTYPINAPGQSADAAVLIVGGGPTGLIAANELLRRGVSCRMIDRLPVAHQTSKSCTIHARSMEMMEHIGIAARYIETGVRSNGFTFNFENTDANALLDFSVLPGRYPFITIYNQNETERVLRHDLEATYSFQPEWGTQLLALNQDENGIRADLRLKDGTKQTISPRWVIGADGVRSRVRECLGIAYEGEDYEENVLQMMDVGIQDFEAGDDWIHYFIGQDKFVFVTKLPGSNYRVIISDLGGANKSNLEETREAFQGYLSSFDDHATLDEPRWATKWRVWKRMATAYRKGNVFLAGDAAHCHSPSGGSGMNVGMQDAFNLGWKIAMVERGEAKPDLLDTYHTERTPVAQQLLEGTHAMHEIIMGHGKGLTDRIELTQAPGWHDAATYRVSGMSYNYRDQLVSFNDDRLAGPSAGDRIPDAELAPRIRLFDLVRNTRPTLLVAPATEAEVAEAEKLRDLIREQWPLVKPVLVRPQGSEESIEGDVHVDSYGQLKREWGDNAKGWAALLRPDNYIHARAGLDRGDLLVQAIDAMLVRCA,Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,nadph,7,0.1361949,0.09530775,0.12793233,0.13934389,0.13319197,0.09061069,0.041961856,0.23545666 +fold1_MD_idx001320,kcat,RealKcat,MSGASSSEQNNNSYETKTPNLRMSEKKCSWASYMTNSPTLIVMIGLPARGKTYVSKKLTRYLNWIGVPTKVFNLGVYRREAVKSYKSYDFFRHDNEEAMKIRKQCALVALEDVKAYLTEENGQIAVFDATNTTRERRDMILNFAEQNSFKVFFVESVCDDPDVIAANILEVKVSSPDYPERNRENVMEDFLKRIECYKVTYRPLDPDNYDKDLSFIKVINVGQRFLVNRVQDYIQSKIVYYLMNIHVQPRTIYLCRHGESEFNLLGKIGGDSGLSVRGKQFAQALRKFLEEQEITDLKVWTSQLKRTIQTAESLGVPYEQWKILNEIDAGVCEEMTYAEIEKRYPEEFALRDQEKYLYRYPGGESYQDLVQRLEPVIMELERQGNVLVISHQAVMRCLLAYFLDKGADELPYLRCPLHTIFKLTPVAAGCKVETIKLNVEAVNTHRDKPTNNFPKNQTPVRMRRNSFTPLSSSNTIRRPRNYSVGSRPLKPLSPLRAQDMQEGAD,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,nadph,2,0.12909281,0.10937952,0.2732621,0.14060268,0.23650965,0.06838497,0.02559216,0.017176053 +fold1_WT_idx001326,kcat,RealKcat,MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFARTTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGKRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG,CC(=O)c1ccc(O)cc1,nadph,3,0.019993162,0.026374608,0.02078262,0.4413545,0.369,0.08963356,0.019255321,0.013606301 +fold1_MD_idx001327,kcat,RealKcat,MLDDRARMEAAKKEKVEQILAEFQLQEEDLKKVMRRMQKEMDRGLRLETHEEASVKMLPTYVRSTPEGSEVGDFLSLDLGGTNFRVMLVKVGEGEEGQWSVKTKHQMYSIPEDAMTGTAEMLFDYISECISDFLDKHQMKHKKLPLGFTFSFPVRHEDIDKGILLNWTKGFKASGAEGNNVVGLLRDAIKRRGDFEMDVVAMVADTVATMISCYYEDHQCEVGMIVGTGCNACYMEEMQNVELVEGDEGRMCVNTEWGAFGDSGELDEFLLEYDRLVDESSANPGQQLYEKLIGGKYMGELVRLVLLRLVDENLLFHGEASEQLRTRGAFETRFVSQVESDTGDRKQIYNILSTLGLRPSTTDCDIVRRACESVSTRAAHMCSAGLAGVINRMRESRSEDVMRITVGVDGSVYKLHPSFKERFHASVRRLTPSCEITFIESEEGSGRGAALVSAVACKKACMLGQ,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,nadph,4,0.0505486,0.07390949,0.04451334,0.04749724,0.51595205,0.22768843,0.025679236,0.014211651 +fold1_WT_idx001327,kcat,RealKcat,MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFARTTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGKRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG,CCC(=O)c1ccc(O)cc1,nadph,4,0.024624743,0.03386117,0.025008377,0.33832583,0.42906585,0.11124588,0.02227855,0.015589605 +fold1_MD_idx001335,kcat,RealKcat,MLDDRARMEAAKKEKVEQILAEFQLQEEDLKKVMRRMQKEMDRGLRLETHEEASVKMLPTYVRSTPEGSEVGDFLSLDLGGTNFRVMLVKVGEGEEGQWSVKTKHQMYSIPEDAMTGTAEMLFDYISECISDFLDKHQMKHKKLPLGFTFSFPVRHEDIDKGILLNWTKGFKASGAEGNNVVGLLRDAIKRRGDFEMDVVAMVNDTVATMISCCYEDHQCEVGMIVGTGCNACYMEEMQNVELVEGDEGRMCVNTEWGAFGDSGELDEFLLEYDRLVDESSANPGQQLYEKLIGGKYMGELVRLVLLRLVDENLLFHGEASEQLRTRGAFETRFVSQVESDTGDRKQIYNILSTLGLRPSTTDCDIVRRACESVSTRAAHMCSAGLAGVINRMRESRSEDVMRITVGVDGSVYKLHPSFKERFHASVRRLTPSCEITFIESEEGSGRGAALVSAVACKKACMLGQ,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,nadph,5,0.03747472,0.061528258,0.041500896,0.04318453,0.38578576,0.39112332,0.026241416,0.013161196 +fold1_WT_idx001335,kcat,RealKcat,MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFARTTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGKRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG,O=Cc1ccc[nH]1,nadph,4,0.049876783,0.057815578,0.043223944,0.19471486,0.40941253,0.19237165,0.030802287,0.021782339 +fold1_MD_idx001336,kcat,RealKcat,MSALPQLYIQCNPLLDVSAPVDDAFLEKYKVQKTSACLMEEIHKGIFEELEQHPNVTYVPGGSGLNTARVAQWIAQAPKSSLFNYVGCASDDKYGKILKEAAEKNGVNMHLEYTTKAPTGSCAVCISGKDASLVANLSAANLLSADHMHSSDVVETLKGCQLYYLTGFTLTIDVNYVLQVAEAARASGGQFMMNLSAPFVLQYFTESFNKAAPYLDVIFGNEVEAKALADAMKWNPASTHNLAKKAAMELPYSGTRDRIVDFTQGSQPTVYATRSGKTGSVTVQPIAHDIIVDLNGAGDAFVGGFLAAYAMSCSIQRCCEVGNYAAGVIIQHNGCTYPEKPSISP,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,nadph,2,0.1503896,0.088313855,0.29698482,0.07575972,0.25294095,0.061537895,0.04651761,0.027555605 +fold1_MD_idx001339,kcat,RealKcat,MSALPQLYIQCNPLLDVSAPVDDAFLEKYKVQKTSACLMEEIHKGIFEELEQHPNVTYVPGGSGLNTAKVAQWIAQAPKSSLFNYVGCASDDKYGKILKEAAEKNGVNMHLEYTTKAPTGSCAVCISGKDASLVANLSAANLLSADHMHSSDVVETLKGCQLYYLTGFTLTIDVNYVLQVAEAARASGGQFMMNLSAPFVLQYFTESFNKAAPYLDVIFGNEVEAKALADAMKWNPASTHNLAKKAAMELPYSGTRDRIVDFTQGSQPTVYATRSGKTGSVTVQPIAHDIIVDLNGAGDAFVGGFLAAYAMSCSIQRCCEVGNYAAGVIIQHNGCTYPEKPSISP,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,nadph,2,0.16107926,0.10483427,0.31090027,0.077737056,0.2077579,0.060568415,0.04834671,0.028776096 +fold1_MD_idx001343,kcat,RealKcat,MASYPCHQHASAFDQAARSRGHSNRRTALRPRRQQEATEVRLEQKMPTLLRVYIDGPLGMGKTTTTQLLVALGSRDDIVYVPEPMTYWQVLGASETIANIYTTQHRLDQGEISAGDAAVVMTSAQITFGMPYAVTDAVLAPHIGGEAGSSHAPPPALTLIFDRHPIAALLCFPAARYLMGSMTPQAVLAFVALIPPTLPGTNIVLGALPEDRHIDRLAKRQRPGERLDLAMLAAIRRVYGLLANTVRYLQGGGSWREDWGQLSGTAVPPQGAEPQSNAGPRPHIGDTLFTLFRAPELLAPNGDLYNVFAWALDVLAKRLRPMHVFILDYDQSPAGCRDALLQLTSGMVQTHVTTPGSIPTICDLARTFAREMGEAN,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,nadph,2,0.22716388,0.06268515,0.36668727,0.19825298,0.04774408,0.042892016,0.03068323,0.023891374 +fold1_MD_idx001350,kcat,RealKcat,MSGKLTVITGPMYSGKTTELLSFVEIYKLGKKKVAVFKPKIDSRYHSTMIVSASGNGVEAHVIERPEEMRKYIEEDTRGVFIDEVQFFNPSLFEVVKDLLDRGIDVFCAGLDLTHKQNPFETTALLLSLADTVIKKKAVCHRCGEYNATLTLKVAGGEEEIDVGGQEKYIAVCRDCYNTLKKRV,Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O,nadph,3,0.049282555,0.074941084,0.03813505,0.46061713,0.29208982,0.03214405,0.027118068,0.025672225 +fold1_WT_idx001357,kcat,RealKcat,MALSQSVPFSATELLLASAIFCLVFWVLKGLRPRVPKGLKSPPEPWGWPLLGHVLTLGKNPHLALSRMSQRYGDVLQIRIGSTPVLVLSRLDTIRQALVRQGDDFKGRPDLYTSTLITDGQSLTFSTDSGPVWAARRRLAQNALNTFSIASDPASSSSCYLEEHVSKEAKALISRLQELMAGPGHFDPYNQVVVSVANVIGAMCFGQHFPESSDEMLSLVKNTHEFVETASSGNPLDFFPILRYLPNPALQRFKAFNQRFLWFLQKTVQEHYQDFDKNSVRDITGALFKHSKKGPRASGNLIPQEKIVNLVNDIFGAGFDTVTTAISWSLMYLVTKPEIQRKIQKELDTVIGRERRPRLSDRPQLPYLEAFILETFRHSSFLPFTIPHSTTRDTTLNGFYIPKKCCVFVNQWQVNHDPELWEDPSEFRPERFLTADGTAINKPLSEKMMLFGMGKRRCIGEVLAKWEIFLFLAILLQQLEFSVPPGVKVDLTPIYGLTMKHARCEHVQARLRFSIN,CCOc1ccc2nc3ccc(=O)cc-3oc2c1,nadph,2,0.025376784,0.063492626,0.3916304,0.3902881,0.05575087,0.041076597,0.016321907,0.01606278 +fold1_MD_idx001363,kcat,RealKcat,MVKVYAPASSANMSVGFDVLGAAVTPVDGALLGDVVTVEAAETFSLNNLGRFADKLPSEPRENIVYQCWERFCQELGKQIPVAMTLEKNMPIGSGLGSSACSVVAALMAMNEHCGKPLNDTRLLALMGELEGRISGSILYDNVAPCFLGGMQLMIEENDIISQQVPGFDEWLWVLAYPGIKVSTAEARAILPAQYRRQDCIAHGRHLAGFIHACYSRQPELAAKLMKDVIAEPYRERLLPGFRQARQAVAEIGAVASGISGSGPTLFALCDKPETAQRVADWLGKNYLQNQEGFVHICRLDTAGARVLEN,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,d-xylose,2,0.021834,0.046978924,0.45474318,0.08591129,0.1464692,0.20013851,0.027882865,0.016042052 +fold1_WT_idx001376,kcat,RealKcat,MATSLSADSPQQLSSLSTQQTTLLLLFSVLAAVHLGQWLLRQWQRKPWSSPPGPFPWPLIGNAAAVGQASHLYFARLARRYGDVFQIRLGSCPVVVLNGESAIHQALVQQGSIFADRPPFASFRVVSGGRSLAFGHYSEHWKTQRRSAYSTMRAFSTRHPRSRGLLEGHALAEARELVAVLVRRCAGGAFLDPTQPVIVAVANVMSAVCFGCRYNHDDAEFLELLSHNEEFGRTVGAGSLVDVLPWLQLFPNPVRTTFRKFEQLNRNFSNFVLDKFLRHRESLVPGAAPRDMTDAFILSAEKKASGAPGDDSSGLDLEDVPATITDIFGASQDTLSTALLWLLILFTRYPDVQARVQAELDQVVGRDRLPCMSDQPNLPYVMAFLYESMRFSSFLPVTIPHATTANTFVLGYYIPKNTVVFVNQWSVNHDPAKWPNPEDFDPARFLDKDGFINKALASSVMIFSVGKRRCIGEELSKMLLFLFISILAHQCNFKANQNESSNMSFSYGLTIKPKSFRIHVSLRESMELLDNAVKKLQTEEGCK,Cc1c2ccccc2c(C)c2c1ccc1ccccc12,nadph,2,0.063523285,0.28304383,0.3294715,0.15091377,0.07671384,0.0499674,0.021178337,0.025188072 +fold1_MD_idx001377,kcat,RealKcat,MAALRQPQVAELLAEARRAFREEFGAEPELAVSAPGRVNLIGEHTDYNQGLVLPMALELMTVLVGSPRKDGLVSLLTTSEGADEPQRLQFPLPTAQRSLEPGTPRWANYVKGVIQYYPAAPLPGFSAVVVSSVPLGGGLSSSASLEVATYTFLQQLCPDSGTIAARAQVCQQAEHSFAGMPCGIMDQFISLMGQKGHALLIDCRSLETSLVPLSDPKLAVLITNSNVRHSLASSEYPVRRRQCEEVARALGKESLREVQLEELEAARDLVSKEGFRRARHVVGEIRRTAQAAAALRRGDYRAFGRLMVESHRSLRDDYEVSCPELDQLVEAALAVPGVYGSRMTGGGFSGCTVTLLEASAAPHAMRHIQEHYGGTATFYLSQAADGAKVLCL,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O,nadph,4,0.015556416,0.029822215,0.037690517,0.25480023,0.5823562,0.055301454,0.012841162,0.011631872 +fold1_WT_idx001378,kcat,RealKcat,MDSLVVLVLCLSCLLLLSLWRQSSGRGKLPPGPTPLPVIGNILQIGIKDISKSLTNLSKVYGPVFTLYFGLKPIVVLHGYEAVKEALIDLGEEFSGRGIFPLAERANRGFGIVFSNGKKWKEIRRFSLMTLRNFGMGKRSIEDRVQEEARCLVEELRKTKASPCDPTFILGCAPCNVICSIIFHKRFDYKDQQFLNLMEKLNENIKILSSPWIQICNNFSPIIDYFPGTHNKLLKNVAFMKSYILEKVKEHQESMDMNNPQDFIDCFLMKMEKEKHNQPSEFTIESLENTAVDLFGAGTETTSTTLRYALLLLLKHPEVTAKVQEEIERVIGRNRSPCMQDRSHMPYTDAVVHEVQRYIDLLPTSLPHAVTCDIKFRNYLIPKGTTILISLTSVLHDNKEFPNPEMFDPHHFLDEGGNFKKSKYFMPFSAGKRICVGEALAGMELFLFLTSILQNFNLKSLVDPKNLDTTPVVNGFASVPPFYQLCFIPV,CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,nadph,4,0.07673785,0.13148798,0.17913914,0.23293005,0.27878645,0.050679762,0.02857978,0.02165898 +fold1_WT_idx001391,kcat,RealKcat,MQFFSLVSIFLFLSFLFLLRKWKNSNSQSKKLPPGPWKLPLLGSMLHMVGGLPHHVLRDLAKKYGPLMHLQLGEVSAVVVTSPDMAKEVLKTHDIAFASRPKLLAPEIVCYNRSDIAFCPYGDYWRQMRKICVLEVLSAKNVRSFSSIRRDEVLRLVNFVRSSTSEPVNFTERLFLFTSSMTCRSAFGKVFKEQETFIQLIKEVIGLAGGFDVADIFPSLKFLHVLTGMEGKIMKAHHKVDAIVEDVINEHKKNLAMGKTNGALGGEDLIDVLLRLMNDGGLQFPITNDNIKAIIFDMFAAGTETSSSTLVWAMVQMMRNPTILAKAQAEVREAFKGKETFDENDVEELKYLKLVIKETLRLHPPVPLLVPRECREETEINGYTIPVKTKVMVNVWALGRDPKYWDDADNFKPERFEQCSVDFIGNNFEYLPFGGGRRICPGISFGLANVYLPLAQLLYHFDWKLPTGMEPKDLDLTELVGVTAARKSDLMLVATPYQPSRE,CC1=CC[C@@]23C[C@@H]1C(C)(C)[C@@H]2CC[C@H]3C,hydroxyacetone,5,0.04213928,0.055373117,0.23214093,0.21719095,0.17323783,0.23320407,0.02422186,0.02249197 +fold1_WT_idx001398,kcat,RealKcat,MWELVALLLLTLAYLFWPKRRCPGAKYPKSLLSLPLVGSLPFLPRHGHMHNNFFKLQKKYGPIYSVRMGTKTTVIVGHHQLAKEVLIKKGKDFSGRPQMATLDIASNNRKGIAFADSGAHWQLHRRLAMATFALFKDGDQKLEKIICQEISTLCDMLATHNGQSIDISFPVFVAVTNVISLICFNTSYKNGDPELNVIQNYNEGIIDNLSKDSLVDLVPWLKIFPNKTLEKLKSHVKIRNDLLNKILENYKEKFRSDSITNMLDTLMQAKMNSDNGNAGPDQDSELLSDNHILTTIGDIFGAGVETTTSVVKWTLAFLLHNPQVKKKLYEEIDQNVGFSRTPTISDRNRLLLLEATIREVLRLRPVAPMLIPHKANVDSSIGEFAVDKGTEVIINLWALHHNEKEWHQPDQFMPERFLNPAGTQLISPSVSYLPFGAGPRSCIGEILARQELFLIMAWLLQRFDLEVPDDGQLPSLEGIPKVVFLIDSFKVKIKVRQAWREAQAEGST,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C,phenylglyoxal,1,0.033396855,0.33387616,0.20281756,0.10542176,0.058357228,0.22060196,0.02435412,0.021174354 +fold1_WT_idx001401,kcat,RealKcat,MWKLWRAEEGAAALGGALFLLLFALGVRQLLKQRRPMGFPPGPPGLPFIGNIYSLAASSELPHVYMRKQSQVYGEIFSLDLGGISTVVLNGYDVVKECLVHQSEIFADRPCLPLFMKMTKMGGLLNSRYGRGWVDHRRLAVNSFRYFGYGQKSFESKILEETKFFNDAIETYKGRPFDFKQLITNAVSNITNLIIFGERFTYEDTDFQHMIELFSENVELAASASVFLYNAFPWIGILPFGKHQQLFRNAAVVYDFLSRLIEKASVNRKPQLPQHFVDAYLDEMDQGKNDPSSTFSKENLIFSVGELIIAGTETTTNVLRWAILFMALYPNIQGQVQKEIDLIMGPNGKPSWDDKCKMPYTEAVLHEVLRFCNIVPLGIFHATSEDAVVRGYSIPKGTTVITNLYSVHFDEKYWRDPEVFHPERFLDSSGYFAKKEALVPFSLGRRHCLGEHLARMEMFLFFTALLQRFHLHFPHELVPDLKPRLGMTLQPQPYLICAERR,C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12,phenylglyoxal,2,0.034082454,0.3233052,0.46497968,0.06570053,0.04502244,0.0330578,0.0162404,0.017611505 +fold1_WT_idx001407,kcat,RealKcat,MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSIIFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQMEYLDMVVNETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFSKKNKDNIDPYIYTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLGGLLQPEKPVVLKVESRDGTVSGA,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O,glyceraldehyde,2,0.052586082,0.10721145,0.48438048,0.18783297,0.066920854,0.058490157,0.024588354,0.017989581 +fold1_WT_idx001409,kcat,RealKcat,MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSIIFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQMEYLDMVVNETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFSKKNKDNIDPYIYTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLGGLLQPEKPVVLKVESRDGTVSGA,Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1,d-xylose,2,0.049596217,0.07937885,0.49243236,0.20399843,0.07566601,0.055489693,0.024263797,0.01917464 +fold1_MD_idx001413,kcat,RealKcat,MKVLVINAGTSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,4-hydroxy-2-nonenal,6,0.03613516,0.026380187,0.02901534,0.106946334,0.22058718,0.22452255,0.25194228,0.10447098 +fold1_MD_idx001415,kcat,RealKcat,MKVLVINAGSTSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,4-bromophenylglyoxal,6,0.027987072,0.021896785,0.024109147,0.06944633,0.19002691,0.2420723,0.274332,0.1501295 +fold1_WT_idx001418,kcat,RealKcat,MWKLWRAEEGAAALGGALFLLLFALGVRQLLKQRRPMGFPPGPPGLPFIGNIYSLAASSELPHVYMRKQSQVYGEIFSLDLGGISTVVLNGYDVVKECLVHQSEIFADRPCLPLFMKMTKMGGLLNSRYGRGWVDHRRLAVNSFRYFGYGQKSFESKILEETKFFNDAIETYKGRPFDFKQLITNAVSNITNLIIFGERFTYEDTDFQHMIELFSENVELAASASVFLYNAFPWIGILPFGKHQQLFRNAAVVYDFLSRLIEKASVNRKPQLPQHFVDAYLDEMDQGKNDPSSTFSKENLIFSVGELIIAGTETTTNVLRWAILFMALYPNIQGQVQKEIDLIMGPNGKPSWDDKCKMPYTEAVLHEVLRFCNIVPLGIFHATSEDAVVRGYSIPKGTTVITNLYSVHFDEKYWRDPEVFHPERFLDSSGYFAKKEALVPFSLGRRHCLGEHLARMEMFLFFTALLQRFHLHFPHELVPDLKPRLGMTLQPQPYLICAERR,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,1-naphthaldehyde,2,0.05160379,0.15046147,0.41067746,0.18369514,0.087169744,0.07009288,0.0233894,0.02291014 +fold1_WT_idx001423,kcat,RealKcat,MAAVVLENGVLSRKLSDFGQETSYIEDNSNQNGAISLIFSLKEEVGALAKVLRLFEENDINLTHIESRPSRLNKDEYEFFTYLDKRTKPVLGSIIKSLRNDIGATVHELSRDKEKNTVPWFPRTIQELDRFANQILSYGAELDADHPGFKDPVYRARRKQFADIAYNYRHGQPIPRVEYTEEEKQTWGTVFRTLKALYKTHACYEHNHIFPLLEKYCGFREDNIPQLEDVSQFLQTCTGFRLRPVAGLLSSRDFLGGLAFRVFHCTQYIRHGSKPMYTPEPDICHELLGHVPLFSDRSFAQFSQEIGLASLGAPDEYIEKLATIYWFTVEFGLCKEGDSIKAYGAGLLSSFGELQYCLSDKPKLLPLELEKTACQEYSVTEFQPLYYVAESFSDAKEKVRTFAATIPRPFSVRYDPYTQRVEVLDNTQQLKILADSINSEVGILCNALQKIKS,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,p-nitrobenzaldehyde,4,0.029496381,0.049345046,0.088868715,0.26705897,0.46443117,0.05113132,0.02789603,0.02177236 +fold1_MD_idx001426,kcat,RealKcat,MKVLVINAGSASLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,CC(=O)[O-],d-glucose,6,0.01643541,0.01825037,0.020176249,0.059286986,0.15086924,0.09335835,0.53913903,0.10248436 +fold1_WT_idx001427,kcat,RealKcat,MPTPSAPSPQPKGFRRAVSEQDAKQAEAVTSPRFIGRRQSLIEDARKEREAAAAAAAAAVASSEPGNPLEAVVFEERDGNAVLNLLFSLRGTKPSSLSRAVKVFETFEAKIHHLETRPAQRPLAGSPHLEYFVRFEVPSGDLAALLSSVRRVSDDVRSAREDKVPWFPRKVSELDKCHHLVTKFDPDLDLDHPGFSDQVYRQRRKLIAEIAFQYKHGEPIPHVEYTAEEIATWKEVYVTLKGLYATHACREHLEGFQLLERYCGYREDSIPQLEDVSRFLKERTGFQLRPVAGLLSARDFLASLAFRVFQCTQYIRHASSPMHSPEPDCCHELLGHVPMLADRTFAQFSQDIGLASLGASDEEIEKLSTVYWFTVEFGLCKQNGELKAYGAGLLSSYGELLHSLSEEPEVRAFDPDTAAVQPYQDQTYQPVYFVSESFNDAKDKLRNYASRIQRPFSVKFDPYTLAIDVLDSPHTIQRSLEGVQDELHTLAHALSAIS,N[C@@H](Cc1ccccc1)C(=O)O,d-glucose,4,0.011369574,0.014075753,0.040087257,0.037946716,0.85661656,0.019342931,0.011257253,0.009303923 +fold1_MD_idx001428,kcat,RealKcat,MKVLVINAGSSSLRYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,CC(=O)[O-],d-glucose,6,0.015869396,0.017811788,0.019730628,0.06867246,0.1260214,0.076087564,0.60841393,0.06739284 +fold1_MD_idx001433,kcat,RealKcat,MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPAHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,glyceraldehyde,7,0.017951323,0.015281869,0.017032664,0.03959662,0.22514282,0.088693194,0.13591747,0.460384 +fold1_MD_idx001438,kcat,RealKcat,MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVAHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,CC(=O)OP(=O)(O)O,9-cis-retinal,7,0.009300656,0.010792746,0.011091446,0.025347542,0.032138,0.0511062,0.051688995,0.80853444 +fold1_WT_idx001438,kcat,RealKcat,MSLIATVGPTGGVKNRLNIVDFVKNEKFFTLYVRSLELLQAKEQHDYSSFFQLAGIHGLPFTEWAKERPSMNLYKAGYCTHGQVLFPTWHRTYLSVLEQILQGAAIEVAKKFTSNQTDWVQAAQDLRQPYWDWGFELMPPDEVIKNEEVNITNYDGKKISVKNPILRYHFHPIDPSFKPYGDFATWRTTVRNPDRNRREDIPGLIKKMRLEEGQIREKTYNMLKFNDAWERFSNHGISDDQHANSLESVHDDIHVMVGYGKIEGHMDHPFFAAFDPIFWLHHTNVDRLLSLWKAINPDVWVTSGRNRDGTMGIAPNAQINSETPLEPFYQSGDKVWTSASLADTARLGYSYPDFDKLVGGTKELIRDAIDDLIDERYGSKPSSGARNTAFDLLADFKGITKEHKEDLKMYDWTIHVAFKKFELKESFSLLFYFASDGGDYDQENCFVGSINAFRGTAPETCANCQDNENLIQEGFIHLNHYLARDLESFEPQDVHKFLKEKGLSYKLYSRGDKPLTSLSVKIEGRPLHLPPGEHRPKYDHTQARVVFDDVAVHVIN,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,9-cis-retinal,6,0.04601668,0.061962795,0.06361328,0.075485125,0.1699873,0.20084044,0.34542543,0.036668956 +fold1_MD_idx001445,kcat,RealKcat,MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTALEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,CCC(=O)[O-],dimethylglyoxal,6,0.015128865,0.017509159,0.018226007,0.09063907,0.06888443,0.0514358,0.5321873,0.20598938 +fold1_WT_idx001455,kcat,RealKcat,MSRQSISLRFPLLLLLLSPSPVFSADPGAPAPVNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPEIWTWLRTTLRPSPSFIHFLLTHGRWLWDFVNATFIRDTLMRLVLTVRSNLIPSPPTYNIAHDYISWESFSNVSYYTRILPSVPRDCPTPMDTKGKKQLPDAEFLSRRFLLRRKFIPDPQSTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDNLERQYQLRLFKDGKLKYQMLNGEVYPPSVEEAPVLMHYPRGIPPQSQMAVGQEVFGLLPGLMLYATIWLREHNRVCDLLKAEHPTWGDEQLFQTARLILIGETIKIVIEEYVQQLSGYFLQLKFDPELLFGAQFQYRNRIAMEFNQLYHWHPLMPDSFRVGPQDYSYEQFLFNTSMLVDYGVEALVDAFSRQPAGRIGGGRNIDHHILHVAVDVIKESRVLRLQPFNEYRKRFGMKPYTSFQELTGEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEMGAPFSLKGLLGNPICSPEYWKASTFGGEVGFNLVKTATLKKLVCLNTKTCPYVSFHVPDPRQEDRPGVERPPTEL,COc1ccccc1O,5alpha-androstane-3alpha-ol-17-one,5,0.020881962,0.03179209,0.052667893,0.03428913,0.09007197,0.46304333,0.2804315,0.026822088 +fold1_WT_idx001456,kcat,RealKcat,MLARALLLCAVLALSHTANPCCSHPCQNRGVCMSVGFDQYKCDCTRTGFYGENCSTPEFLTRIKLFLKPTPNTVHYILTHFKGFWNVVNNIPFLRNAIMSYVLTSRSHLIDSPPTYNADYGYKSWEAFSNLSYYTRALPPVPDDCPTPLGVKGKKQLPDSNEIVEKLLLRRKFIPDPQGSNMMFAFFAQHFTHQFFKTDHKRGPAFTNGLGHGVDLNHIYGETLARQRKLRLFKDGKMKYQIIDGEMYPPTVKDTQAEMIYPPQVPEHLRFAVGQEVFGLVPGLMMYATIWLREHNRVCDVLKQEHPEWGDEQLFQTSRLILIGETIKIVIEDYVQHLSGYHFKLKFDPELLFNKQFQYQNRIAAEFNTLYHWHPLLPDTFQIHDQKYNYQQFIYNNSILLEHGITQFVESFTRQIAGRVAGGRNVPPAVQKVSQASIDQSRQMKYQSFNEYRKRFMLKPYESFEELTGEKEMSAELEALYGDIDAVELYPALLVEKPRPDAIFGETMVEVGAPFSLKGLMGNVICSPAYWKPSTFGGEVGFQIINTASIQSLICNNVKGCPFTSFSVPDPELIKTVTINASSSRSGLDDINPTVLLKERSTEL,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-],5alpha-androstane-3alpha-ol-17-one,5,0.028880274,0.042019825,0.2051291,0.037952367,0.087922454,0.5003741,0.059277494,0.038444497 +fold1_WT_idx001457,kcat,RealKcat,MPSAESMTPSSALGQLKATGQHVLSKLQQQTSNADIIDIRRVAVEINLKTEITSMFRPKDGPRQLPTLLLYNERGLQLFERITYLEEYYLTNDEIKILTKHATEMASFIPSGAMIIELGSGNLRKVNLLLEALDNAGKAIDYYALDLSREELERTLAQVPSYKHVKCHGLLGTYDDGRDWLKAPENINKQKCILHLGSSIGNFNRSDAATFLKGFTDVLGPNDKMLIGVDACNDPARVYHAYNDKVGITHEFILNGLRNANEIIGETAFIEGDWRVIGEYVYDEEGGRHQAFYAPTRDTMVMGELIRSHDRIQIEQSLKYSKEESERLWSTAGLEQVSEWTYGNEYGLHLLAKSRMSFSLIPSVYARSALPTLDDWEALWATWDVVTRQMLPQEELLEKPIKLRNACIFYLGHIPTFLDIQLTKTTKQAPSEPAHFCKIFERGIDPDVDNPELCHAHSEIPDEWPPVEEILTYQETVRSRLRGLYAHGIANIPRNVGRAIWVGFEHELMHIETLLYMMLQSDKTLIPTHIPRPDFDKLARKAESERVPNQWFKIPAQEITIGLDDPEDGSDINKHYGWDNEKPPRRVQVAAFQAQGRPITNEEYAQYLLEKNIDKLPASWARLDNENISNGTTNSVSGHHSNRTSKQQLPSSFLEKTAVRTVYGLVPLKHALDWPVFASYDELAGCAAYMGGRIPTFEETRSIYAYADALKKKKEAERQLGRTVPAVNAHLTNNGVEITPPSSPSSETPAESSSPSDSNTTLITTEDLFSDLDGANVGFHNWHPMPITSKGNTLVGQGELGGVWEWTSSVLRKWEGFEPMELYPGYTADFFDEKHNIVLGGSWATHPRIAGRKSFVNWYQRNYPYAWVGARVVRDL,C[N+](C)(C)[C@@H](Cc1cnc[nH]1)C(=O)[O-],5alpha-androstane-3alpha-ol-17-one,4,0.035033114,0.070272885,0.10516945,0.23631437,0.35121992,0.0935664,0.06919697,0.039226856 +fold1_WT_idx001462,kcat,RealKcat,MNLEKFVDELPIPEVAEPVKKNPRQTYYEIAMEEVFLKVHRGLPPTKLWTYNGSLPGPTIKANRNEKVKVKWMNKLPLKHFLPVDHTIHAGHHDEPEVKTVVHLHGGVTPASSDGYPEAWFSRDFEATGPFFEREVYEYPNHQQACTLWYHDHAMALTRLNVYAGLAGFYLISDAFEKSLELPKDEYDIPLMIMDRTFQEDGALFYPSRPNNTPEESDLPDPSIVPFFCGETILVNGKVWPYLEVEPRKYRFRILNASNTRTYELHLDNDATILQIGSDGGFLPRPVQHQSFSIAPAERFDVIIDFSAYENKTIVLKNTAGCGQEVNPETDANIMQFKVTRPLKGRAAKTLRPIFKPLPPLRPSRADNERTLTLTGTQDKYGRPILLLDNRFWNDPVTENPRLGSVEVWNIVNPTRGTHPIHLHLVQFRVIDRRPFDTDIYQSTGEIVYTGPNEAPPLHEQGYKDTIQAHAGEVIRIIARFVPYSGRYVWHCHILEHEDYDMMRPMDII,[Cu+2],nad+,3,0.034854893,0.057470124,0.043536548,0.42456362,0.10482032,0.23497157,0.068596736,0.031186242 +fold1_WT_idx001467,kcat,RealKcat,MTTAVTAAVSFPSTKTTSLSARSSSVISPDKISYKKVPLYYRNVSATGKMGPIRAQIASDVEAPPPAPAKVEKHSKKMEEGITVNKFKPKTPYVGRCLLNTKITGDDAPGETWHMVFSHEGEIPYREGQSVGVIPDGEDKNGKPHKLRLYSIASSALGDFGDAKSVSLCVKRLIYTNDAGETIKGVCSNFLCDLKPGAEVKLTGPVGKEMLMPKDPNATIIMLGTGTGIAPFRSFLWKMFFEKHDDYKFNGLAWLFLGVPTSSSLLYKEEFEKMKEKAPDNFRLDFAVSREQTNEKGEKMYIQTRMAQYAVELWEMLKKDNTYFYMCGLKGMEKGIDDIMVSLAAAEGIDWIEYKRQLKKAEQWNVEVY,[Cd+2],nadph,5,0.058111127,0.0649094,0.106926404,0.12668192,0.15959784,0.34040314,0.094331525,0.049038716 +fold1_WT_idx001471,kcat,RealKcat,MSTSTFATSCTLLGNVRTTQASQTAVKSPSSLSFFSQVTKVPSLKTSKKLDVSAMAVYKVKLVGPEGEEHEFDAPDDAYILDAAETAGVELPYSCRAGACSTCAGKIESGSVDQSDGSFLDDGQQEEGYVLTCVSYPKSDCVIHTHKEGDLY,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,"5alpha-androstane-3,17-dione",5,0.078678556,0.08094498,0.120677106,0.11100456,0.16581352,0.20990808,0.18150689,0.05146628 +fold1_WT_idx001472,kcat,RealKcat,VAVGASKVLCMSVQQASRSKVSVAPLHLESAKEPPLNTYKPKEPFTATIVSVESLVGPKAPGETCHIVIDHGGNVPYWEGQSYGVIPPGENPKKPGAPQNVRLYSIASTRYGDNFDGRTGSLCVRRAVYYDPETGKEDPSKNGVCSNFLCNSKPGDKIQLTGPSGKIMLLPEEDPNATHIMIATGTGVAPFRGYLRRMFMEDVPNYRFGGLAWLFLGVANSDSLLYDEEFTSYLKQYPDNFRYDKALSREQKNRSGGKMYVQDKIEEYSDEIFKLLDGGAHIYFCGLKGMMPGIQDTLKKVAERRGESWDQKLAQLKKNKQWHVEVY,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,"5beta-androstane-3,17-dione",5,0.050693188,0.06470667,0.117723495,0.14750285,0.21033636,0.22319436,0.13113296,0.05471011 +fold1_WT_idx001474,kcat,RealKcat,VAVGASKVLCMSVQQASRSKVSVAPLHLESAKEPPLNTYKPKEPFTATIVSVESLVGPKAPGETCHIVIDHGGNVPYWEGQSYGVIPPGENPKKPGAPQNVRLYSIASTRYGDNFDGRTGSLCVRRAVYYDPETGKEDPSKNGVCSNFLCNSKPGDKIQLTGPSGKIMLLPEEDPNATHIMIATGTGVAPFRGYLRRMFMEDVPNYRFGGLAWLFLGVANSDSLLYDEEFTSYLKQYPDNFRYDKALSREQKNRSGGKMYVQDKIEEYSDEIFKLLDGGAHIYFCGLKGMMPGIQDTLKKVAERRGESWDQKLAQLKKNKQWHVEVY,O=[N+]([O-])c1ccc(-[n+]2nc(-c3ccccc3)nn2-c2ccc(I)cc2)cc1.[Cl-],p-nitrobenzaldehyde,4,0.05709674,0.08014493,0.13593225,0.16497016,0.21131144,0.19380535,0.10674519,0.049993843 +fold1_WT_idx001477,kcat,RealKcat,MTKKIKCALIGPGNIGTDLLAKLQRSPVLEPIWMVGIDPESDGLKRAREMGIKTTADGVDGLIPHMQADGVQIVFDATSAYVHADNSRKVNALGALMIDLTPAAIGPFCVPTVNLKEHVGKGEMNVNMVTCGGQATIPMVAAVSRVQPVAYGEIVATVSSKSAGPGTRKNIDEFTRTTAGAVEKVGGAKKGKAIIILNPAEPPLIMRDTVHCLLESEPDQAKITESIHAMIKEVQKYVPGYKLVNGPVFDGLRVSVYLEVEGLGDYLPKYAGNLDIMTAAAARTAEMFAEEILAGQLTLQPVHA,CC=O,"9,10-phenanthroquinone",5,0.010053119,0.01687037,0.012842069,0.022677287,0.4135831,0.49570146,0.014909483,0.01336313 +fold1_MD_idx001483,kcat,RealKcat,MSLSNKLTLDKLDVKGKRVVMRVDFNVPMKNNQITNNQRIKAAVPSIKFCLDNGAKSVVLMSHLGRPDGVPMPDKYSLEPVAVELKSLLGKDVLFLKDCVGPEVEKACANPAAGSVILLENLRFHVEEEGKGKDASGNKVKAEPAKIEAFRASLSKLGDVYVNDAFGTAHRAHSSMVGVNLPQKAGGFLMKKELNYFAKALESPERPFLAILGGAKVADKIQLINNMLDKVNEMIIGGGMAFTFLKVLNNMEIGTSLFDEEGAKIVKDLMSKAEKNGVKITLPVDFVTADKFDENAKTGQATVASGIPAGWMGLDCGPESSKKYAEAVTRAKQIVWQGPVGVFEWEAFARGTKALMDEVVKATSRGCITIIGGGDTATCCAKWNTEDKVSHVSTGGGASLELLEGKVLPGVDALSNI,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,nadp+,2,0.02536482,0.058707222,0.58059907,0.17157674,0.046027463,0.040851984,0.03671123,0.04016152 +fold1_WT_idx001488,kcat,RealKcat,MKRVGLIGWRGMVGSVLMQRMLEERDFDLIEPVFFTTSNVGGQGPEVGKDIAPLKDAYSIDELKTLDVILTCQGGDYTSEVFPKLREAGWQGYWIDAASSLRMEDDAVIVLDPVNRKVIDQALDAGTRNYIGGNCTVSLMLMALGGLFDAGLVEWMSAMTYQAASGAGAQNMRELLKQMGAAHASVADDLANPASAILDIDRKVAETLRSEAFPTEHFGAPLGGSLIPWIDKELPNGQSREEWKAQAETNKILARFKNPIPVDGICVRVGAMRCHSQALTIKLNKDVPLTDIEGLISQHNPWVKLVPNHREVSVRELTPAAVTGTLSVPVGRLRKLNMGSQYLGAFTVGDQLLWGAAEPLRRMLRILLER,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,nadp+,6,0.018784767,0.017244112,0.027366169,0.051398914,0.0809913,0.037387855,0.75523925,0.011587554 +fold1_WT_idx001492,kcat,RealKcat,MSQQFNVAIFGATGAVGETMLEVLQEREFPVDELFLLASERSEGKTYRFNGKTVRVQNVEEFDWSQVHIALFSAGGELSAKWAPIAAEAGVVVIDNTSHFRYDYDIPLVVPEVNPEAIAEFRNRNIIANPNCSTIQMLVALKPIYDAVGIERINVTTYQSVSGAGKAGIDELAGQTAKLLNGYPAETNTFSQQIAFNCIPQIDQFMDNGYTKEEMKMVWETQKIFNDPSIMVNPTCVRVPVFYGHAEAVHVETRAPIDAEQVMDMLEQTDGIELFRGADFPTQVRDAGGKDHVLVGRVRNDISHHSGINLWVVADNVRKGAATNAVQIAELLVRDYF,O=P([O-])([O-])[O-],nadp+,5,0.042639647,0.054520953,0.24055925,0.06704047,0.08998033,0.410722,0.053986505,0.04055091 +fold1_WT_idx001499,kcat,RealKcat,MTVRVAINGFGRIGRNVVRALYESGRRAEITVVAINELADAAGMAHLLKYDTSHGRFAWEVRQERDQLFVGDDAIRVLHERSLQSLPWRELGVDVVLDCTGVYGSREHGEAHIAAGAKKVLFSHPGSNDLDATVVYGVNQDQLRAEHRIVSNASCTTNCIIPVIKLLDDAYGIESGTVTTIHSAMHDQQVIDAYHPDLRRTRAASQSIIPVDTKLAAGITRFFPQFNDRFEAIAVRVPTINVTAIDLSVTVKKPVKANEVNLLLQKAAQGAFHGIVDYTELPLVSVDFNHDPHSAIVDGTQTRVSGAHLIKTLVWCDNEWGFANRMLDTTLAMATVAFR,O=C[C@H](O)COP(=O)(O)O,nadph,3,0.07317376,0.08032461,0.089638494,0.41745558,0.100680456,0.1547382,0.046767827,0.03722101 +fold1_WT_idx001500,kcat,RealKcat,MTVRVAINGFGRIGRNVVRALYESGRRAEITVVAINELADAAGMAHLLKYDTSHGRFAWEVRQERDQLFVGDDAIRVLHERSLQSLPWRELGVDVVLDCTGVYGSREHGEAHIAAGAKKVLFSHPGSNDLDATVVYGVNQDQLRAEHRIVSNASCTTNCIIPVIKLLDDAYGIESGTVTTIHSAMHDQQVIDAYHPDLRRTRAASQSIIPVDTKLAAGITRFFPQFNDRFEAIAVRVPTINVTAIDLSVTVKKPVKANEVNLLLQKAAQGAFHGIVDYTELPLVSVDFNHDPHSAIVDGTQTRVSGAHLIKTLVWCDNEWGFANRMLDTTLAMATVAFR,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,nadph,5,0.102692224,0.06858086,0.102866985,0.19633172,0.11827424,0.31521517,0.07060455,0.025434287 +fold1_MD_idx001504,kcat,RealKcat,MALVVQKYGGTSVGDLERIHKVAQRIAHYREKGHRLAVVVSAMGHTTDELIALAKRVNPRPPFRELDLLTTTGEQVSVALLSMQLWAMGIPAKGFVQHQIGITTDGRYGDARILEVNPARIREALDQGFVAVIAGFMGTTPEGEITTLGRGGSATTAVAIAAALGAKECEIYTDTEGVYTTDPHLIPEARKLSVIGYDQMLEMAALGARVLHPRAVYYAKRYGVVLHVRSSFSYNPGTLVKEVAMEMDKAVTGVALDLDHAQIGLIGIPDQPGIAAKVFQALAERGIAVDMIIQGVPGHDPSRQQMAFTVKKDFAQEALEALEPVLAEIGGEAILRPDIAKVSIVGVGLASTPEVPAKMFQAVASTGANIEMIATSEVRISVIIPAEYAEAALRAVHQAFELDKA,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,nadp+,4,0.05046614,0.058970716,0.04356204,0.07196655,0.36152175,0.3611227,0.03265802,0.01973211 +fold1_WT_idx001515,kcat,RealKcat,MASHAALAPSRIPASTRLASKASQQYSFLTQCSFKRLDVADFSGLRSSNSVTFTREASFHDVIAAQLTTKPTGAAPVRGETVAKLKVAINGFGRIGRNFLRCWHGRKDSPLDVVVVNDSGGVKSATHLLKYDSILGTFKADVKIIDNETFSIDGKPIKVVSNRDPLKLPWAELGIDIVIEGTGVFVDGPGAGKHIQAGAKKVIITAPAKGSDIPTYVVGVNEKDYGHDVANIISNASCTTNCLAPFVKVLDEELGIVKGTMTTTHSYTGDQRLLDASHRDLRRARAAALNIVPTSTGAAKAVSLVLPQLKGKLNGIALRVPTPNVSVVDLVVNIEKVGVTAEDVNNAFRKAAAGPLKGVLDVCDIPLVSVDFRCSDFSSTIDSSLTMVMGGDMVKVVAWYDNEWGYSQRVVDLADLVANKWPGLEGSVASGDPLEDFCKDNPADEECKLYE,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,nadp+,5,0.038922586,0.034462824,0.048033435,0.04070047,0.099139765,0.61310947,0.091596335,0.034035183 +fold1_WT_idx001516,kcat,RealKcat,MQHKLLINGELVSGEGEKQPVYNPATGDVLLEIAEASAEQVDAAVRAADAAFAEWGQTTPKVRAECLLKLADVIEENGQVFAELESRNCGKPLHSAFNDEIPAIVDVFRFFAGAARCLNGLAAGEYLEGHTSMIRRDPLGVVASIAPWNYPLMMAAWKLAPALAAGNCVVLKPSEITPLTALKLAELAKDIFPAGVINILFGRGKTVGDPLTGHPKVRMVSLTGSIATGEHIISHTASSIKRTHMELGGKAPVIVFDDADIEAVVEGVRTFGYYNAGQDCTAACRIYAQKGIYDTLVEKLGAAVATLKSGAPDDESTELGPLSSLAHLERVGKAVEEAKATGHIKVITGGEKRKGNGYYYAPTLLAGALQDDAIVQKEVFGPVVSVTPFDNEEQVVNWANDSQYGLASSVWTKDVGRAHRVSARLQYGCTWVNTHFMLVSEMPHGGQKLSGYGKDMSLYGLEDYTVVRHVMVKH,NCCCC=O,nadp+,4,0.13347684,0.069623895,0.09912666,0.15062054,0.38871533,0.060904264,0.05271995,0.04481247 +fold1_WT_idx001520,kcat,RealKcat,MAVVAAAAGWLLRLRAAGAEGHWRRLPGAGLARGFLHPAATVEDAAQRRQVAHFTFQPDPEPREYGQTQKMNLFQSVTSALDNSLAKDPTAVIFGEDVAFGGVFRCTVGLRDKYGKDRVFNTPLCEQGIVGFGIGIAVTGATAIAEIQFADYIFPAFDQIVNEAAKYRYRSGDLFNCGSLTIRSPWGCVGHGALYHSQSPEAFFAHCPGIKVVIPRSPFQAKGLLLSCIEDKNPCIFFEPKILYRAAAEEVPIEPYNIPLSQAEVIQEGSDVTLVAWGTQVHVIREVASMAKEKLGVSCEVIDLRTIIPWDVDTICKSVIKTGRLLISHEAPLTGGFASEISSTVQEECFLNLEAPISRVCGYDTPFPHIFEPFYIPDKWKCYDALRKMINY,CC(C)C(=O)C(=O)O,2-dehydro-d-gluconate,4,0.06549192,0.07494719,0.14793602,0.117319725,0.2937031,0.19392794,0.0632221,0.043451935 +fold1_MD_idx001526,kcat,RealKcat,MVDQATLDKLEAGFKKLQEASDCKSLLKKHLTKDVFDSIKNKKTGMGATLLDVIQSGVENLPGHPDSGVGIYAPDAESYRTFGPLFDPIIDDYHGGFKLTDKHPPKEWGDINTLVDLDPGGQFIISTRVRCGRSLQGYPFNPCLTAEQYKEMEEKVSSTLSSMEDELKGTYYPLTGMSKATQQQLIDDHFLFKEGDRFLQTANACRYWPTGRGIFHNDAKTFLVWVNEEDHLRIISMQKGGDLKTVYKRLVTAVDNIESKLPFSHDDRFGFLTFCPTNLGTTMRASVHIQLPKLAKDRKVLEDIASKFNLQVRGTRGEHTESEGGVYDISNKRRLGLTEYQAVREMQDGILEMIKMEKAAA,CN(CC(=O)O)C(=N)NP(=O)(O)O,nad+,6,0.04547402,0.057350457,0.070359804,0.23144421,0.09311779,0.17951134,0.26720464,0.055537738 +fold1_MD_idx001533,kcat,RealKcat,MTAIAPVITIDGPSGAGKGTLCKAMAEALQWHLLDSGAIYRVLALAALHHHVDVASEDALVPLASHLDVRFVSTNGNLEVILEGEDVSGEIRTQEVANAASQVAAFPRVMEALLRRQRAFRELPGLIADGRDMGTVVFPDAPVKIFLDASSEERAHRRMLQLQEKGFSVNFERLLAEIKERDDRDRNRAVAPLVPAADALVLDSTTLSIEQVIEKALQYARQKLALA,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,udpglucose,2,0.018311664,0.024533328,0.45291388,0.20439188,0.12320161,0.11057691,0.05105418,0.015016601 +fold1_MD_idx001537,kcat,RealKcat,MTAIAPVITIDGPSGAGKGTLCKAMAEALQWHLLDSGAIYRVLALAALHHHVDVASEDALVPLASHLDVRFVSTNGNLEVILEGEDVSGEIRTQEVANAASQVAAFPRVREALLRRQRAFRELPGLIADGRSMGTVVFPDAPVKIFLDASSEERAHRRMLQLQEKGFSVNFERLLAEIKERDDRDRNRAVAPLVPAADALVLDSTTLSIEQVIEKALQYARQKLALA,N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(O)n1,nad+,2,0.02511818,0.04417944,0.35629743,0.14731264,0.17499852,0.1944708,0.040622182,0.017000787 +fold1_WT_idx001538,kcat,RealKcat,MLRAAARFGPRLGRRLLSAAATQAVPAPNQQPEVFCNQIFINNEWHDAVSRKTFPTVNPSTGEVICQVAEGDKEDVDKAVKAARAAFQLGSPWRRMDASHRGRLLNRLADLIERDRTYLAALETLDNGKPYVISYLVDLDMVLKCLRYYAGWADKYHGKTIPIDGDFFSYTRHEPVGVCGQIIPWNFPLLMQAWKLGPALATGNVVVMKVAEQTPLTALYVANLIKEAGFPPGVVNIVPGFGPTAGAAIASHEDVDKVAFTGSTEIGRVIQVAAGSSNLKRVTLELGGKSPNIIMSDADMDWAVEQAHFALFFNQGQCCCAGSRTFVQEDIYDEFVERSVARAKSRVVGNPFDSKTEQGPQVDETQFKKILGYINTGKQEGAKLLCGGGIAADRGYFIQPTVFGDVQDGMTIAKEEIFGPVMQILKFKTIEEVVGRANNSTYGLAAAVFTKDLDKANYLSQALQAGTVWVNCYDVFGAQSPFGGYKMSGSGRELGEYGLQAYTEVKTVTVKVPQKNS,O=CCc1ccccc1,tropinone,5,0.035876382,0.05561866,0.080855876,0.26801682,0.09371338,0.41559413,0.025245862,0.025078895 +fold1_WT_idx001540,kcat,RealKcat,MLRAAARFGPRLGRRLLSAAATQAVPAPNQQPEVFCNQIFINNEWHDAVSRKTFPTVNPSTGEVICQVAEGDKEDVDKAVKAARAAFQLGSPWRRMDASHRGRLLNRLADLIERDRTYLAALETLDNGKPYVISYLVDLDMVLKCLRYYAGWADKYHGKTIPIDGDFFSYTRHEPVGVCGQIIPWNFPLLMQAWKLGPALATGNVVVMKVAEQTPLTALYVANLIKEAGFPPGVVNIVPGFGPTAGAAIASHEDVDKVAFTGSTEIGRVIQVAAGSSNLKRVTLELGGKSPNIIMSDADMDWAVEQAHFALFFNQGQCCCAGSRTFVQEDIYDEFVERSVARAKSRVVGNPFDSKTEQGPQVDETQFKKILGYINTGKQEGAKLLCGGGIAADRGYFIQPTVFGDVQDGMTIAKEEIFGPVMQILKFKTIEEVVGRANNSTYGLAAAVFTKDLDKANYLSQALQAGTVWVNCYDVFGAQSPFGGYKMSGSGRELGEYGLQAYTEVKTVTVKVPQKNS,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,nad+,4,0.045658123,0.089553826,0.10909351,0.10442838,0.37312546,0.22517881,0.029002018,0.023959914 +fold1_WT_idx001545,kcat,RealKcat,MSSSGTPDLPVLLTDLKIQYTKIFINNEWHDSVSGKKFPVFNPATEEELCQVEEGDKEDVDKAVKAARQAFQIGSPWRTMDASERGRLLYKLADLIERDRLLLATMESMNGGKLYSNAYLNDLAGCIKTLRYCAGWADKIQGRTIPIDGNFFTYTRHEPIGVCGQIIPWNFPLVMLIWKIGPALSCGNTVVVKPAEQTPLTALHVASLIKEAGFPPGVVNIVPGYGPTAGAAISSHMDIDKVAFTGSTEVGKLIKEAAGKSNLKRVTLELGGKSPCIVLADADLDNAVEFAHHGVFYHQGQCCIAASRIFVEESIYDEFVRRSVERAKKYILGNPLTPGVTQGPQIDKEQYDKILDLIESGKKEGAKLECGGGPWGNKGYFVQPTVFSNVTDEMRIAKEEIFGPVQQIMKFKSLDDVIKRANNTFYGLSAGVFTKDIDKAITISSALQAGTVWVNCYGVVSAQCPFGGFKMSGNGRELGEYGFHEYTEVKTVTVKISQKNS,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,nadh,5,0.0478201,0.04773738,0.1944332,0.14742732,0.23316786,0.2858904,0.02454719,0.018976528 +fold1_WT_idx001549,kcat,RealKcat,MSSPAQPAVPAPLANLKIQHTKIFINNEWHDSVSGKKFPVLNPATEEVICHVEEGDKADVDKAVKAARQAFQIGSPWRTMDASERGRLLNKLADLMERDRLLLATIEAINGGKVFANAYLSDLGGSIKALKYCAGWADKIHGQTIPSDGDIFTFTRREPIGVCGQIIPWNFPLLMFIWKIGPALSCGNTVVVKPAEQTPLTALHMASLIKEAGFPPGVVNIVPGYGPTAGAAISSHMDVDKVAFTGSTQVGKLIKEAAGKSNLKRVTLELGGKSPCIVFADADLDIAVEFAHHGVFYHQGQCCVAASRIFVEESVYDEFVRKSVERAKKYVLGNPLTQGINQGPQIDKEQHDKILDLIESGKKEGAKLECGGGRWGNKGFFVQPTVFSNVTDEMRIAKEEIFGPVQQIMKFKSIDDVIKRANNTTYGLAAGVFTKDLDRAITVSSALQAGVVWVNCYMILSAQCPFGGFKMSGNGRELGEHGLYEYTELKTVAMKISQKNS,CCC=O,"5alpha-androstane-3alpha,17beta-diol",3,0.018452093,0.026616741,0.032892127,0.8185924,0.062797725,0.01958506,0.011741652,0.009322234 +fold1_WT_idx001556,kcat,RealKcat,MSVITEQNTYLNFINGEWVKSQSGDMVKVENPADVNDIVGYVQNSTAEDVERAVTAANEAKTAWRKLTGAERGQYLYKTADIMEQRLEEIAACATREMGKTLPEAKGETARGIAILRYYAGEGMRKTGDVIPSTDKDALMFTTRVPLGVVGVISPWNFPVAIPIWKMAPALVYGNTVVIKPATETAVTCAKIIACFEEAGLPAGVINLVTGPGSVVGQGLAEHDGVNAVTFTGSNQVGKIIGQAALARGAKYQLEMGGKNPVIVADDADLEAAAEAVITGAFRSTGQKCTATSRVIVQSGIYERFKEKLLQRTKDITIGDSLKEDVWMGPIASKNQLDNCLSYIEKGKQEGASLLIGGEKLENGKYQNGYYVQPAIFDNVTSEMTIAQEEIFGPVIALIKVDSIEEALNIANDVKFGLSASIFTENIGRMLSFIDEIDAGLVRINAESAGVELQAPFGGMKQSSSHSREQGEAAKDFFTAIKTVFVKP,CCCCCC=O,nadp+,4,0.04192838,0.10624984,0.057768747,0.25180647,0.43607,0.04680578,0.02888248,0.030488279 +fold1_MD_idx001567,kcat,RealKcat,MPFPVTTQGSQQTQPPQKHYGITSPISLAAPKETDCLLTQKLVETLKPFGVFEEEEELQRRILILGKLNNLVKEWIREISESKNLPQSVIENVGGKIFTFGSYRLGVHTKGADIDALCVAPRHVDRSDFFTSFYDKLKLQEEVKDLRAVEEAFVPVIKLCFDGIEIDILFARLALQTIPEDLDLRDDSLLKNLDIRCIRSLNGCRVTDEILHLVPNIDNFRLTLRAIKLAAKRHNIYSNILGFLGGVSWAMLVARTCQLYPNAIASTLVHKFFLVFSKWEWPNPVLLKQPEECNLNLPVWDPRVNPSDRYHLMPIITPAYPQQNSTYNVSVSTRMVMVEEFKQGLAITDEILLSKAEWSKLFEAPNFFQKYKHYIVLLASAPTEKQRLEWVGLVESKIRILVGSLEKNEFITLAHVNPQSFPAPKENPDKEEFRTMWVIGLVFKKTENSENLSVDLTYDIQSFTDTVYRQAINSKMFEVDMKIAAMHVKRKQLHQLLPSHVLQKKKKHSTEGVKLTPLNDSSLDLSMDSDNSMSVPSPTSAMKTSPLNSSGSSQGRNSPAPAVTAASVTNIQATEVSLPQINSSESSGGTSSESIPQTATQPAISSPPKPTVSRVVSSTRLVNPPPRPSGNAAAKIPNPIVGVKRTSSPHKEESPKKTKTEEDETSEDANCLALSGHDKTETKEQLDTETSTTQSETIQTATSLLASQKTSSTDLSDIPALPANPIPVIKNSIKLRLNR,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,sn-glycerol 1-phosphate,4,0.041836653,0.09470538,0.20087184,0.27477226,0.3220584,0.031818215,0.019257762,0.014679511 +fold1_MD_idx001570,kcat,RealKcat,MPFPVTTQGSQQTQPPQKHYGITSPISLAAPKETDCLLTQKLVETLKPFGVFEEEEELQRRILILGKLNNLVKEWIREISESKNLPQSVIENVGGKIFTFGSYRLGVHTKGADIDALCVAPRHVDRSDFFTSFYDKLKLQEEVKDLRAVEEAFVPAIKLCFDGIEIDILFARLALQTIPEDLDLRDDSLLKNLDIRCIRSLNGCRVTDEILHLVPNIDNFRLTLRAIKLWAKRHNIYSNILGFLGGVSWAMLVARTCQLYPNAIASTLVHKFFLVFSKWEWPNPVLLKQPEECNLNLPVWDPRVNPSDRYHLMPIITPAYPQQNSTYNVSVSTRMVMVEEFKQGLAITDEILLSKAEWSKLFEAPNFFQKYKHYIVLLASAPTEKQRLEWVGLVESKIRILVGSLEKNEFITLAHVNPQSFPAPKENPDKEEFRTMWVIGLVFKKTENSENLSVDLTYDIQSFTDTVYRQAINSKMFEVDMKIAAMHVKRKQLHQLLPSHVLQKKKKHSTEGVKLTPLNDSSLDLSMDSDNSMSVPSPTSAMKTSPLNSSGSSQGRNSPAPAVTAASVTNIQATEVSLPQINSSESSGGTSSESIPQTATQPAISSPPKPTVSRVVSSTRLVNPPPRPSGNAAAKIPNPIVGVKRTSSPHKEESPKKTKTEEDETSEDANCLALSGHDKTETKEQLDTETSTTQSETIQTATSLLASQKTSSTDLSDIPALPANPIPVIKNSIKLRLNR,[Mg+2],sn-glycerol 1-phosphate,4,0.042382393,0.1850349,0.064268194,0.29437497,0.3368413,0.03656379,0.02336314,0.017171355 +fold1_WT_idx001574,kcat,RealKcat,MPVDVASPAGKTVCVTGAGGYIASWIVKILLERGYTVKGTVRNPDDPKNTHLRELEGGKERLILCKADLQDYEALKAAIDGCDGVFHTASPVTDDPEQMVEPAVNGAKFVINAAAEAKVKRVVITSSIGAVYMDPNRDPEAVVDESCWSDLDFCKNTKNWYCYGKMVAEQAAWETAKEKGVDLVVLNPVLVLGPPLQPTINASLYHVLKYLTGSAKTYANLTQAYVDVRDVALAHVLVYEAPSASGRYLLAESARHRGEVVEILAKLFPEYPLPTKCKDEKNPRAKPYKFTNQKIKDLGLEFTSTKQSLYDTVKSLQEKGHLAPPPPPPSASQESVENGIKIGS,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)/C=C/c1ccc(O)c(O)c1,1-deoxy-d-xylulose 5-phosphate,2,0.08206229,0.0794297,0.61110765,0.05279272,0.11396758,0.022602785,0.021935694,0.016101547 +fold1_WT_idx001578,kcat,RealKcat,MATTNGAVENGQPDGKPPALPRPIRNLEVKFTKIFINNDWHESKSGRKFATYNPSTLEKICEVEEGDKPDVDKAVEAAQAAFQRGSPWRRLDALSRGQLLHQLADLVERDRAILATLETMDTGKPFLHAFFVDLEGCIKTFRYFAGWADKIQGRTIPTDDNVVCFTRHEPIGVCGAITPWNFPLLMLAWKLAPALCCGNTVVLKPAEQTPLTALYLASLIKEVGFPPGVVNIVPGFGPTVGAAISSHPQINKIAFTGSTEVGKLVREAASRSNLKRVTLELGGKNPCIVCADADLDLAVECAHQGVFFNQGQCCTAASRVFVEEQVYGEFVRRSVEFAKKRPVGDPFDAKTEQGPQIDQKQFDKILELIESGKKEGAKLECGGSAMEDRGLFIKPTVFSDVTDNMRIAKEEIFGPVQPILKFKNLEEVIKRANSTDYGLTAAVFTKNLDKALKLAAALESGTVWINCYNAFYAQAPFGGFKMSGNGRELGEYALAEYTEVKTVTIKLEEKNP,CCCCCCCC=O,1-deoxy-d-xylulose 5-phosphate,4,0.048552167,0.05933291,0.06868131,0.32381698,0.4199113,0.041546077,0.021025144,0.017134124 +fold1_MD_idx001578,kcat,RealKcat,MPFPVTTQGSQQTQPPQKHYGITSPISLAAPKETDCLLTQKLVETLKPFGVFEEEEELQRRILILGKLNNLVKEWIREISESKNLPQSVIENVGGKIFTFGSYRLGVHTKGADIDALCVAPRHVDRSDFFTSFYDKLKLQEEVKDLRAVEEAFVPVIKLCFDGIEIDILFARLALQTIPEDLDLRDDSLLKNLDIRCIRSLNGCRVTDEILHLVPNIDNFRLTLRAIKLWAARHNIYSNILGFLGGVSWAMLVARTCQLYPNAIASTLVHKFFLVFSKWEWPNPVLLKQPEECNLNLPVWDPRVNPSDRYHLMPIITPAYPQQNSTYNVSVSTRMVMVEEFKQGLAITDEILLSKAEWSKLFEAPNFFQKYKHYIVLLASAPTEKQRLEWVGLVESKIRILVGSLEKNEFITLAHVNPQSFPAPKENPDKEEFRTMWVIGLVFKKTENSENLSVDLTYDIQSFTDTVYRQAINSKMFEVDMKIAAMHVKRKQLHQLLPSHVLQKKKKHSTEGVKLTPLNDSSLDLSMDSDNSMSVPSPTSAMKTSPLNSSGSSQGRNSPAPAVTAASVTNIQATEVSLPQINSSESSGGTSSESIPQTATQPAISSPPKPTVSRVVSSTRLVNPPPRPSGNAAAKIPNPIVGVKRTSSPHKEESPKKTKTEEDETSEDANCLALSGHDKTETKEQLDTETSTTQSETIQTATSLLASQKTSSTDLSDIPALPANPIPVIKNSIKLRLNR,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,1-deoxy-d-xylulose 5-phosphate,3,0.032820065,0.049441464,0.16702779,0.42945096,0.265921,0.026495883,0.016242692,0.012600213 +fold1_MD_idx001580,kcat,RealKcat,MTDTKQLFIEAGQSQLFHNWESLSRKDQEELLSNLEQISSKRSPAKLLEDCQNAIKFSLANSSKDTGVEISPLPPTSYESLIGNSKKENEYWRLGLEAIGKGEVAVILMAGAQGTRLGSSQPKGCYDIGLPSKKSLFQIQAEKLIRLQDMVKDKKVEIPWYIMTSGPTRAATEAYFQEHNYFGLNKEQITFFNQGTLPAFDLTGKHFLMKDPVNLSQSPDGNGGLYRAIKENKLNEDFDRRGIKHVYMYCVDNVLSKIADPVFIGFAIKHGFELATKAVRKRDAHESVGLIATKNEKPCVIEYSEISNELAEAKDKDGLLKLRAGNIVNHYYLVDLLKRDLDQWCENMPYHIAKKKIPAYDSVTGKYTKPTEPNGIKLEQFIFDVFDTVPLNKFGCLEVDRCKEFSPLKNGPGSKNDNPETSRLAYLKLGTSWLEDAGAIVKDGVLVEVSSKLSYAGENLSQFKGKVFDRSGIVLEK,CC(O)=N[C@H]1C(OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1O,nadph,2,0.045634642,0.034170575,0.3828013,0.099225566,0.24901544,0.06398261,0.09548765,0.029682236 +fold1_WT_idx001584,kcat,RealKcat,MSERVKVAILGSGNIGTDLMYKLLKNPGHMELVAVVGIDPKSEGLARARALGLEASHEGIAYILERPEIKIVFDATSAKAHVRHAKLLREAGKIAIDLTPAARGPYVVPPVNLKEHLDKDNVNLITCGGQATIPLVYAVHRVAPVLYAEMVSTVASRSAGPGTRQNIDEFTFTTARGLEAIGGAKKGKAIIILNPAEPPILMTNTVRCIPEDEGFDREAVVASVRAMEREVQAYVPGYRLKADPVFERLPTPWGERTVVSMLLEVEGAGDYLPKYAGNLDIMTASARRVGEVFAQHLLGKPVEEVVA,CCC=O,nadph,4,0.017418489,0.023800235,0.026505424,0.040485125,0.7221123,0.12476191,0.025106382,0.019810073 +fold1_MD_idx001586,kcat,RealKcat,MLNNAMSVVILAAGKGTAMYSDLPKVLHTLAGKAMVQHVIDAANELGAAHVHLVYGHGGDLLKQALKDDNLNWVLQAEQLGTGHAMQQAAPFFADDEDILMLYGDVPLISVETLQRLRDAKPQGGIGLLTVKLDDPTGYGRITRENGKVTGIVEHKDATDEQRQIQEINTGILIANGADMKRWLAKLTNNNAQGEYYITDIIALAYQEGREIVAVHPQRLSEVEGVNNRLQLSRLERVYQSEQAEKLLLAGVMLRDPARFDLRGTLTHGRDVEIDTNVIIEGNVTLGHRVKIGTGCVIKNSVIGDDCEISPYTVVEDANLAAACTIGPFARLRPGAELLEGAHVGNFVEMKKARLGKGSKAGHLTYLGDAEIGDNVNIGAGTITCNYDGANKFKTIIGDDVFVGSDTQLVAPVTVGKGATIAAGTTVTRNVGENALAISRVPQTQKEGWRRPVKKK,CC(O)=N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1O,nadph,7,0.1612056,0.07376424,0.08146686,0.13313924,0.07834333,0.13770483,0.13500218,0.19937369 +fold1_MD_idx001587,kcat,RealKcat,MLNNAMSVVILAAGKGTRMYSDLPAVLHTLAGKAMVQHVIDAANELGAAHVHLVYGHGGDLLKQALKDDNLNWVLQAEQLGTGHAMQQAAPFFADDEDILMLYGDVPLISVETLQRLRDAKPQGGIGLLTVKLDDPTGYGRITRENGKVTGIVEHKDATDEQRQIQEINTGILIANGADMKRWLAKLTNNNAQGEYYITDIIALAYQEGREIVAVHPQRLSEVEGVNNRLQLSRLERVYQSEQAEKLLLAGVMLRDPARFDLRGTLTHGRDVEIDTNVIIEGNVTLGHRVKIGTGCVIKNSVIGDDCEISPYTVVEDANLAAACTIGPFARLRPGAELLEGAHVGNFVEMKKARLGKGSKAGHLTYLGDAEIGDNVNIGAGTITCNYDGANKFKTIIGDDVFVGSDTQLVAPVTVGKGATIAAGTTVTRNVGENALAISRVPQTQKEGWRRPVKKK,CC(O)=N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1O,nadph,7,0.1597183,0.0790656,0.08543668,0.14705752,0.081566304,0.1311724,0.14415976,0.17182343 +fold1_MD_idx001589,kcat,RealKcat,MQFALALDTNSGPHQIRSCEGDGIDRLEKLSIGGRKQEKALRNRCFGGRVAATTQCILTSDACPETLHSQTQSSRKNYADANRVSAIILGGGTGSQLFPLTSTRATPAVPVGGCYRLIDIPMSNCFNSGINKIFVMSQFNSTSLNRHISRTYLEGGINFADGSVQVLAATQMPEEPAGWFQGTADSIRKFIWVLEDYYSHKSIDNIVILSGDQLYRMNYMELVQKHVEDDADITISCAPVDESRASKNGLVKIDHTGRVLQFFEKPKGADLNSMRVETNFLSYAIDDAQKYPYLASMGIYVFKKDALLDLLKSKYTQLHDFGSEILPRAVLDHSVQACIFTGYWEDVGTIKSFFDANLALTEQPSKFDFYDPKTPFFTAPRCLPPTQLDKCKMKYAFISDGCLLRECNIEHSVIGVCSRVSSGCELKDSVMMGADTYETEEEASKLLLAGKVPVGIGRNTKIRNCIIDMNARIGKNVVITNSKGIQEADHPEEGYYIRSGIVVILKNATINDGSVI,O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,pyruvate,5,0.035952054,0.030087536,0.03484466,0.02965161,0.02884538,0.73300993,0.09641126,0.011197619 +fold1_WT_idx001591,kcat,RealKcat,MSQRLAAYENMSLQLIAGEWRVGKAGRDLDVLDPFTQEKLLQIPLANREDLDEAYRSARQAQVAWAACGPSERAQVMLNAVRIFDERRDEIIDWIIRESGSTRIKAQIEWGAARAITQESASLPSRVHGRILASDVPGKESRVYREPLGVIGIISPWNFPLHLTARSLAPALALGNACVIKPASDTPVTGGLLLAHIFEEAGLPKGVLSVVVGSGSEIGDAFVEHEVPGFISFTGSTQVGRNIGRIAAGGEHLKHVALELGGNSPFVVLADADLDQAVNAAVVGKFLHQGQICMAINRIIVEDSVYDEFVNRYAERVKSLPYGDPSKPETVVGPVINAKQLAGLQDKIATAKSEGARVMVEGEAQGNVLPPHVFADVTADMEIAREEIFGPLVGIQRARDEAHALELANSSEYGLSSAVFTSSLERGVKFARGIRAGMTHINDIPVNDEPNAPFGGEKNSGLGRFNGDWAIEEFTTDHWITVQHAPRRYPF,Cc1cc(C=O)ccc1O,pyruvate,2,0.122718535,0.054799657,0.46702164,0.18478607,0.066968024,0.05351101,0.028383981,0.021811131 +fold1_WT_idx001610,kcat,RealKcat,MCRFLISTPFSRRRGERKAEAGRMARSVSYVSAAKLLAMARSNPRVAIIDVRDEERSYQAHIGGSHHFSSRSFAARLPELARATGDKDTVVFHCALSKVRGPSCAKMFSDYLSETKEESGTKNIMVLERGFNGWELSGQPVCRCTDAPCKGTCSPEEPEL,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,l-lactate,3,0.057744555,0.079497136,0.14512287,0.5053426,0.07619894,0.06914471,0.032901525,0.034047615 +fold1_MD_idx001612,kcat,RealKcat,MNKNKNIGIILAGGVGSRMGLGYPKQFSKIAGKTALEHTLAIFQEHKEIDEIIIVSERTSYRRIEDIVSKLDFSKVNRIIFGGKERSDSTLSAITALQDEPENTKLIIHDAVRPLLATEIISECIAKLDKYNAVDVAIPAVDTIVHVNNDTQEIIKIPKRAEYYQGQTPQAFKLGTLKKAYDIYTQGGIEGTCDCSIVLKTLPEERVGIVSGSETNIKLTRPVDLFIADKLFQSRSHFSLRNITSIDRLYDMKDQVLVVIGGSYGIGAHIIDIAKKFGIKTYSLSRSNGVDVGDVKSIEKAFAEIYAKEHKIDHIVNTAAVLNHKTLVSMSYEEILTSINVNYTGMINAVITAYPYLKQTHGSFLGFTSSSYTRGRPFYAIYSSAAAAVVNLTQAISEEWLPDNIKINCVNPERTKTPMRTKAFGIEPEGTLLDAKTVAFASLVVLASRETGNIIDVVLKDEEYITNILADLYK,O=P(O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO,nadh,3,0.04530657,0.058591064,0.069245204,0.4420899,0.17717752,0.13703844,0.04405462,0.02649676 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+fold1_WT_idx001623,kcat,RealKcat,MVAELTALRDQIDEVDKALLNLLAKRLELVAEVGEVKSRFGLPIYVPEREASMLASRRAEAEALGVPPDLIEDVLRRVMRESYSSENDKGFKTLCPSLRPVVIVGGGGQMGRLFEKMLTLSGYQVRILEQHDWDRAADIVADAGMVIVSVPIHVTEQVIGKLPPLPKDCILVDLASVKNGPLQAMLVAHDGPVLGLHPMFGPDSGSLAKQVVVWCDGRKPEAYQWFLEQIQVWGARLHRISAVEHDQNMAFIQALRHFATFAYGLHLAEENVQLEQLLALSSPIYRLELAMVGRLFAQDPQLYADIIMSSERNLALIKRYYKRFGEAIELLEQGDKQAFIDSFRKVEHWFGDYAQRFQSESRVLLRQANDNRQ,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,3-acetylpyridine-adenine dinucleotide,5,0.019654002,0.022318302,0.03900913,0.118432134,0.17481922,0.59489536,0.020678798,0.010193079 +fold1_MD_idx001626,kcat,RealKcat,MATTHLDVCAVVPAAGFGRRMQTECPKQYLSIGNQTILEHSVHALLAHPRVKRVVIAISPGDSRFAQLPLANHPQITVVDGGDERADSVLAGLKAAGDAQWVLVHDAARPCLHQDDLARLLALSETSRTGGILAAPVRDVMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGATITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,pyruvate,4,0.028212305,0.030743955,0.06467603,0.28434497,0.39091036,0.16411817,0.021994974,0.014999259 +fold1_WT_idx001633,kcat,RealKcat,MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAHVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@@H]1O,nadh,3,0.01884636,0.2053089,0.2305943,0.48178482,0.020527696,0.0149581805,0.014957142,0.013022619 +fold1_MD_idx001635,kcat,RealKcat,MATTHLDVCAVVPAAGFGKRMQTECPKQYLSIGNQTILEHSVHALLAHPRVKRVVIAISPGDSRFAQLPLANHPQITVVDGGDERADSVLAGLKAAGDAQWVLVHDAARPCLHQDDLARLLALSETSRTGGILAAPVRDTMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGATITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,nadh,5,0.016937176,0.019774506,0.04028364,0.17081319,0.12854852,0.59765756,0.01573495,0.010250447 +fold1_MD_idx001636,kcat,RealKcat,MATTHLDVCAVVPAAGFGKRMQTECPKQYLSIGNQTILEHSVYALLAHPRVKRVVIAISPGDSRFAQLPLANHPQITVVDGGDERADSVLAGLKAAGDAQWVLVHDAARPCLHQDDLARLLALSETSRTGGILAAPVRDTMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGAAITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,nadh,5,0.018056417,0.020656094,0.04107486,0.18603761,0.13795444,0.5698595,0.0156717,0.010689422 +fold1_MD_idx001637,kcat,RealKcat,MKEFYLTVEQIGDSIFERYIDSNGRERTREVEYKPSLFAHCPESQATKYFDIYGKPCTRKLFANMRDASQWIKRMEDIGLEALGMDDFKLAYLSDTYNYEIKYDHTKIRVANFDIEVTSPDGFPEPSQAKHPIDAITHYDSIDDRFYVFDLLNSPYGNVEEWSIEIAAKLQEQGGDEVPSEIIDKIIYMPFDNEKELLMEYLNFWQQKTPVILTGWNVESFDIPYVYNRIKNIFGESTAKRLSPHRKTRVKVIENMYGSREIITLFGISVLDYIDLYKKFSFTNQPSYSLDYISEFELNVGKLKYDGPISKLRESNHQRYISYNIIDVYRVLQIDAKRQFINLSLDMGYYAKIQIQSVFSPIKTWDAIIFNSLKEQNKVIPQGRSHPVQPYPGAFVKEPIPNRYKYVMSFDLTSLYPSIIRQVNISPETIAGTFKVAPLHDYINAVAERPSDVYSCSPNGMMYYKDRDGVVPTEITKVFNQRKEHKGYMLAAQRNGEIIKEALHNPNLSVDEPLDVDYRFDFSDEIKEKIKKLSAKSLNEMLFRAQRTEVAGMTAQINRKLLINSLAGALGNVWFRYYDLRNATAITTFGQMALQWIERKVNEYLNEVCGTEGEAFVLYGDTDSIYVSADKIIDKVGESKFRDTNHWVDFLDKFARERMEPAIDRGFREMCEYMNNKQHLMFMDREAIAGPPLGSKGIGGFWTGKKRYALNVWDMEGTRYAEPKLKIMGLETQKSSTPKAVQKALKECIRRMLQEGEESLQEYFKEFEKEFRQLNYISIASVSSANNIAKYDVGGFPGPKCPFHIRGILTYNRAIKGNIDAPQVVEGEKVYVLPLREGNPFGDKCIAWPSGTEITDLIKDDVLHWMDYTVLLEKTFIKPLEGFTSAAKLDYEKKASLFDMFDF,N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(O)n1,nadh,6,0.031057457,0.09900642,0.13368347,0.12667765,0.21750066,0.13256271,0.23745465,0.022056933 +fold1_MD_idx001646,kcat,RealKcat,MKEFYLTVEQIGDSIFERYIDSNGRERTREVEYKPSLFAHCPESQATKYFDIYGKPCTRKLFANMRDASQWIKRMEDIGLEALGMDDFKLAYLSDTYNYEIKYDHTKIRVANFDIEVTSPDGFPEPSQAKHPIDAITHYDSIDDRFYVFDLLNSPYGNVEEWSIEIAAKLQEQGGDEVPSEIIDKIIYMPFDNEKELLMEYLNFWQQKTPVILTGWNVESFAIPYVYNRIKNIFGESTAKRLSPHRKTRVKVIENMYGSREIITLFGISVLDYIDLYKKFSFTNQPSYSLDYISEFELNVGKLKYDGPISKLRESNHQRYISYNIIAVYRVLQIDAKRQFINLSLDMGYYAKIQIQSVFSPIKTWDAIIFNSLKEQNKVIPQGRSHPVQPYPGAFVKEPIPNRYKYVMSFDLTSLYPSIIRQVNISPETIAGTFKVAPLHDYINAVAERPSDVYSCSPNGMMYYKDRDGVVPTEITKVFNQRKEHAGYMLAAQRNGEIIKEALHNPNLSVDEPLDVDYRFDFSDEIKEKIKKLSAKSLNEMLFRAQRTEVAGMTAQINRKLLINSLYGALGNVWFRYYDLRNATAITTFGQMALQWIERKVNEYLNEVCGTEGEAFVLYGDTDSIYVSADKIIDKVGESKFRDTNHWVDFLDKFARERMEPAIDRGFREMCEYMNNKQHLMFMDREAIAGPPLGSKGIGGFWTGKKRYALNVWDMEGTRYAEPKLKIMGLETQKSSTPKAVQKALKECIRRMLQEGEESLQEYFKEFEKEFRQLNYISIASVSSANNIAKYDVGGFPGPKCPFHIRGILTYNRAIKGNIDAPQVVEGEKVYVLPLREGNPFGDKCIAWPSGTEITDLIKDDVLHWMDYTVLLEKTFIKPLEGFTSAAKLDYEKKASLFDMFDF,N=c1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O3)c2[nH]1,3-hydroxypyruvate,3,0.02401763,0.2523492,0.18041183,0.3821779,0.055402894,0.052926376,0.036803238,0.015910966 +fold1_WT_idx001650,kcat,RealKcat,MAFNSADINSFRDIWVFCEQREGKLINTDFELISEGRKLADERGSKLVGILLGHEVEEIAKELGGYGADKVIVCDHPELKFYTTDAYAKVLCDVVMEEKPEVILIGATNIGRDLGPRCAARLHTGLTADCTHLDIDMNKYVDFLSTSSTLDISSMTFPMEDTNLKMTRPAFGGHLMATIICPRFRPCMSTVRPGVMKKAEFSQEMAQACQVVTRHVNLSDEDLKTKVINIVKETKKIVDLIGAEIIVSVGRGISKDVQGGIALAEKLADAFGNGVVGGSRAVIDSGWLPADHQVGQTGKTVHPKVYVALGISGAIQHKAGMQDSELIIAVNKDETAPIFDCADYGITGDLFKIVPMMIDAIKEGKNA,C=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,pyruvate,4,0.09011107,0.064050786,0.0826062,0.134208,0.3840935,0.10039271,0.07766931,0.066868454 +fold1_MD_idx001650,kcat,RealKcat,MKEFYLTVEQIGDSIFERYIDSNGRERTREVEYKPSLFAHCPESQATKYFDIYGKPCTRKLFANMRDASQWIKRMEDIGLEALGMDDFKLAYLSDTYNYEIKYDHTKIRVANFDIEVTSPDGFPEPSQAKHPIDAITHYDSIDDRFYVFDLLNSPYGNVEEWSIEIAAKLQEQGGDEVPSEIIDKIIYMPFDNEKELLMEYLNFWQQKTPVILTGWNVESFAIPYVYNRIKNIFGESTAKRLSPHRKTRVKVIENMYGSREIITLFGISVLDYIDLYKKFSFTNQPSYSLDYISEFELNVGKLKYDGPISKLRESNHQRYISYNIIAVYRVLQIDAKRQFINLSLDMGYYAKIQIQSVFSPIKTWDAIIFNSLKEQNKVIPQGRSHPVQPYPGAFVKEPIPNRYKYVMSFDLTSLYPSIIRQVNISPETIAGTFKVAPLHDYINAVAERPSDVYSCSPNGMMYYKDRDGVVPTEITKVFNQRAEHKGYMLAAQRNGEIIKEALHNPNLSVDEPLDVDYRFDFSDEIKEKIKKLSAKSLNEMLFRAQRTEVAGMTAQINRKLLINSLYGALGNVWFRYYDLRNATAITTFGQMALQWIERKVNEYLNEVCGTEGEAFVLYGDTDSIYVSADKIIDKVGESKFRDTNHWVDFLDKFARERMEPAIDRGFREMCEYMNNKQHLMFMDREAIAGPPLGSKGIGGFWTGKKRYALNVWDMEGTRYAEPKLKIMGLETQKSSTPKAVQKALKECIRRMLQEGEESLQEYFKEFEKEFRQLNYISIASVSSANNIAKYDVGGFPGPKCPFHIRGILTYNRAIKGNIDAPQVVEGEKVYVLPLREGNPFGDKCIAWPSGTEITDLIKDDVLHWMDYTVLLEKTFIKPLEGFTSAAKLDYEKKASLFDMFDF,O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1,pyruvate,3,0.026186401,0.21805504,0.111620925,0.4671276,0.058169033,0.05605221,0.041435838,0.021352908 +fold1_WT_idx001652,kcat,RealKcat,MRIYVCVKQVPDTSGKVAVNPDGTLNRASMAAIINPDDMSAIEQALKLKDETGCQVTALTMGPPPAEGMLREIIAMGADDGVLISAREFGGSDTFATSQIISAAIHKLGLSNEDMIFCGRQAIDGDTAQVGPQIAEKLSIPQVTYGAGIKKSGDLVLVKRMLEDGYMMIEVETPCLITCIQDKAVKPRYMTLNGIMECYSKPLLVLDYEALKDEPLIELDTIGLKGSPTNIFKSFTPPQKGVGVMLQGTDKEKVEDLVDKLMQKHVI,CCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,2-oxoadipate,4,0.1349804,0.07574773,0.092894986,0.13957646,0.26812068,0.13231038,0.08702275,0.069346584 +fold1_MD_idx001655,kcat,RealKcat,MSLVVDTNKRKQKGKSFYTEEQKKVMIENTVIKCILKSLKNNLGSLELLISIDSEHQFLEDYQLFLKLKERRSGTESEFPLQNTGSLEYKTEINAHVLPMPVEMGQTYDFYVEFRKKYEDAEQEPLLKRLSAEVNSIERAFHVDQTTELLILPYTTDKGNFSIKVKREAKIIRFDQIEISSEEISITGYAGYLSSENQYRIKNLNLILKKGGETPIEEKFPIKLERKTHGLENMRADGFVPELYDFEVKVPLKEIPFSNEKRYVYRLFMEYICNDDEGTDIQFNSTALVLGDRKNKLKGLVSIIKTNNAPVRYEVFKKKKKQTLGIRVNDYSLKTRMKYFIKGKKKRLVSKIKKITKMRNKLITKTYKSLFMMASRMPVKRKTVIFESFNGKQYSCNPRAIYEYMRENHPEYKMYWSVNKQYSAPFDEKGIPYINRLSLKWLFAMARAEYWVVNSRLPLWIPKPSHTTYLQTWHGTPLKRLAMDMEEVHMPGTNTKKYKRNFIKEASNWDYLISPNGYSTEIFTRAFQFNKTMIESGYPRNDFLHNDNNEETISLIKSRLNIPRDKKVILYAPTWRDDQFYAKGRYKFDLDLDLHQLRQELGNEYIVILRMHYLVAENFDLGPFEGFAYDFSAYEDIRALYMVSDLLITDYSSVFFDFANLKRPMLFFVPDIETYRDKLRGFYFDFEKEAPGPLVKTTEETIEAIKQISSPDYKLPVSFGPFYDKFCYLESGRSSEKVVNTVFKAE,O=P(O)(O)OCC(O)COP(=O)(O)OCC(O)CO,co2+,5,0.07421729,0.11544495,0.12861551,0.1312555,0.12731166,0.3088862,0.070171885,0.044096988 +fold1_MD_idx001659,kcat,RealKcat,MVFPAKRFCLVPSMEGVRWAFSCGTWLPSRAEWLLAVRSIQPEEKERIGQFVFARDAKAAMAGRLMIRKLVAEKLNIPWNHIRLQRTAKGKPVLAKDSSNPYPNFNFNISHEGDYAVLAAEPELQVGIDIMKTSFPGRGSIPEFFHIMKRKFTNKEWETIRSFKDEWTQLDMFYRNWALKQSFIKAIGVGLGFELQRLEFDLSPLNLDIGQVYKETRLFLDGEEEKEWAFEESKIDEHHFVAVALRKPDGSRHQDVPSQDDSKPTQRQFTILNFNDLMSSAVPMTPEDPSFWDCFCFTEEIPIRNGTKS,[Mg+2],pyruvate,1,0.030507123,0.6458274,0.10889052,0.12332777,0.035160583,0.02708437,0.01508465,0.014117615 +fold1_WT_idx001661,kcat,RealKcat,MNHSLKPWNTFGIDHNAQHIVCAEDEQQLLNAWQYATAEGQPVLILGEGSNVLFLEDYRGTVIINRIKGIEIHDEPDAWYLHVGAGENWHRLVKYTLQEGMPGLENLALIPGCVGSSPIQNIGAYGVELQRVCAYVDSVELATGKQVRLTAKECRFGYRDSIFKHEYQDRFAIVAVGLRLPKEWQPVLTYGDLTRLDPTTVTPQQVFNAVCHMRTTKLPDPKVNGNAGSFFKNPVVSAETAKALLSQFPTAPNYPQADGSVKLAAGWLIDQCQLKGMQIGGAAVHRQQALVLINEDNAKSEDVVQLAHHVRQKVGEKFNVWLEPEVRFIGASGEVSAVETIS,[Na+],pyruvate,4,0.03439439,0.042094495,0.068043076,0.04463543,0.50676084,0.24200065,0.03379618,0.028274933 +fold1_WT_idx001662,kcat,RealKcat,MNHSLKPWNTFGIDHNAQHIVCAEDEQQLLNAWQYATAEGQPVLILGEGSNVLFLEDYRGTVIINRIKGIEIHDEPDAWYLHVGAGENWHRLVKYTLQEGMPGLENLALIPGCVGSSPIQNIGAYGVELQRVCAYVDSVELATGKQVRLTAKECRFGYRDSIFKHEYQDRFAIVAVGLRLPKEWQPVLTYGDLTRLDPTTVTPQQVFNAVCHMRTTKLPDPKVNGNAGSFFKNPVVSAETAKALLSQFPTAPNYPQADGSVKLAAGWLIDQCQLKGMQIGGAAVHRQQALVLINEDNAKSEDVVQLAHHVRQKVGEKFNVWLEPEVRFIGASGEVSAVETIS,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,pyruvate,5,0.021709278,0.034226585,0.06543444,0.047911365,0.11496584,0.6769212,0.024046069,0.014785157 +fold1_MD_idx001670,kcat,RealKcat,MNSELDYYEKFEEVHGILMYKDFVKYWDNVEAFQARPDDLVIATYPKSGTTWVSEIVYMIYKEGDVEKCKEDVIFNRIPFLECRKENLMNGVKQLDEMNSPRIVKTHLPPELLPASFWEKDCKIIYLCRNAKDVAVAFYYFFLMVAGHPNPGSFPEFVEKFMQGQVPYGSWYKHVKSWWEKGKSPRVLFLFYEDLKEDIRKEVIKLIHFLERKPSEELVDRIIHHTSFQEMKNNPSTNYTTLPDEIMNQKLSPFMRKGITGDWKNHFTVALNEKFDKHYEQQMKESTLKFRTEI,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O,nadh,0,0.36740038,0.11306929,0.36237788,0.062440388,0.044246797,0.022325411,0.015320317,0.012819576 +fold1_WT_idx001670,kcat,RealKcat,MQTFQADLAIVGAGGAGLRAAIAAAQANPNAKIALISKVYPMRSHTVAAEGGSAAVAQDHDSFEYHFHDTVAGGDWLCEQDVVDYFVHHCPTEMTQLELWGCPWSRRPDGSVNVRRFGGMKIERTWFAADKTGFHMLHTLFQTSLQFPQIQRFDEHFVLDILVDDGHVRGLVAMNMMEGTLVQIRANAVVMATGGAGRVYRYNTNGGIVTGDGMGMALSHGVPLRDMEFVQYHPTGLPGSGILMTEGCRGEGGILVNKNGYRYLQDYGMGPETPLGEPKNKYMELGPRDKVSQAFWHEWRKGNTISTPRGDVVYLDLRHLGEKKLHERLPFICELAKAYVGVDPVKEPIPVRPTAHYTMGGIETDQNCETRIKGLFAVGECSSVGLHGANRLGSNSLAELVVFGRLAGEQATERAATAGNGNEAAIEAQAAGVEQRLKDLVNQDGGENWAKIRDEMGLAMEEGCGIYRTPELMQKTIDKLAELQERFKRVRITDTSSVFNTDLLYTIELGHGLNVAECMAHSAMARKESRGAHQRLDEGCTERDDVNFLKHTLAFRDADGTTRLEYSDVKITTLPPAKRVYGGEADAADKAEAANKKEKANG,O=C([O-])CCC(=O)[O-],nadh,6,0.024928464,0.029592305,0.101500906,0.09591482,0.077508345,0.06535651,0.5742012,0.03099742 +fold1_WT_idx001674,kcat,RealKcat,MLNAARGLAIRLSTRRALSYSGPCCAAKTSNIAEYKVVDHAFDAVVVGAGGAGLRAAMGLSEGGLKTAVITKLFPTRSHTVAAQGGVNAALGNMNPDDWRWHFYDTVKGSDWLGDQDAIHYMTREAVRAVIELENYGMPFSRTADGKIYQRAFGGQSNDFGRGGQAHRTCCVADRTGHSMLHTLYGSSLQYNCQYFIEFFALDLIMDKGACVGVVAMDLEDGTIHRFRSKNTVLATGGYGRAFFSCTSAHTCTGDGTALATRAGIGNSDMEFVQFHPTGIYGAGCLITEGSRGEGGFLVNSKGERFMERYAPNAKDLASRDVVSRAMTVEIMEGRGVGPEKDHIYLQLHHLPVEQLLTRLPGISETAKIFAGVDVAKEPIPVIPTVHYNMGGVPTNYMGQVLKYTRAKGDQLVPGLYAAGEAAAHSVHGANRLGANSLLDLVIFGRACALSILKNTKPGETPPDLPANAGEASIANLDKMRHANGDIPTAELRLQMQKTMQKHAAVFRRGDILAEGVEKMKGLYKDLKHLKTTDRGLVWNSDLIETLELQNLMLNAMQTIVAAENRKESRGAHARDDFPNRIDEYDYSKPLEGQVKKPIDQHWRKHSIIYQEPETGKVTLDYRPVIDKTLDKSETDWVPPKVRSY,O=C([O-])/C=C/C(=O)[O-],3-hydroxypyruvate,5,0.02570589,0.08209016,0.054108996,0.07240106,0.104090214,0.5598482,0.07108145,0.03067406 +fold1_WT_idx001684,kcat,RealKcat,MAATLLARACGLVRGAPWPWGWRRLHTVYQSVELPETHQMLRQTCRDFAEKELFPIAAQVDKEHRFPAAQVKKMGELGLMAMNVPEELSGAGLDYLAYSIAMEEISRGCASTGVIMSVNNSLYLGPILKFGTKEQKQQWVAPFTSGDKIGCFALSEPGNGSDAGAAATTARADGDSWVLSGTKAWITNAWEASAVVVFASTDRSLHNKGISAFLVPMPTPGLTLGKKEDKLGIRASSTANLIFEDRRIPKDSLLGEPGLGFKIAMQTLDTGRIGIASQALGIAQAALDCAVTYAENRSAFGAPLTKLQAIQFKLADMALALESARLLTWRAAMLKDNKKPFTKEAAMAKLAASEAATAITHQAMQILGGMGYVKEMPAERHYRDARITEIYEGTSEIQRLVVAGHLLKSYRS,CCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,3-hydroxypyruvate,4,0.1066723,0.049477775,0.13243541,0.15448381,0.31692743,0.18245672,0.034503758,0.023042781 +fold1_MD_idx001686,kcat,RealKcat,MTERIRNVALRSKVCPAETASELIKHGDVVGTSGFTGAGYPKEVPKALAQRMEAAHDRGEKYQISLITGASTGPQLDGELAKANGVYFRSPFNTDATMRNRINAGETEYFDNHLGQVAGRAVQGNYGKFNIALVEATAITEDGGIVPTSSVGNSQTFLNLAEKVIIEVNEWQNPMLEGIHDIWDGNVSGVPTRDIVPIVRADQRVGGPVLRVNPDKIAAIVRTNDRDRNAPFAAPDETAKAIAGYLLDFFGHEVKQNRLPPSLLPLQSGVGNVANAVLEGLKEGPFENLVGYSEVIQDGMLAMLDSGRMRIASASSFSLSPEAAEEINNRMDFFRSKIILRQQDVSASPGIIRRLGCIAMNGMIEADIYGNVNSTRVMGSKMMNGIGGSGDFARSSYLSIFLSPSTAKGGKISAIVPMAAHVDHIMQDAQIFVTEQGLADLRGLSPVQRAREIISKCAHPDYRPMLQDYFDRALKNSFGKHTPHLLTEALSWHQRFIDTGTMLPS,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CCC(=O)O,nad+,4,0.057546236,0.025437947,0.03870319,0.05912157,0.5602342,0.1181901,0.12335306,0.017413687 +fold1_WT_idx001687,kcat,RealKcat,MAAALLARASGPARRALCPRAWRQLHTIYQSVELPETHQMLLQTCRDFAEKELFPIAAQVDKEHLFPAAQVKKMGGLGLLAMDVPEELGGAGLDYLAYAIAMEEISRGCASTGVIMSVNNSLYLGPILKFGSKEQKQAWVTPFTSGDKIGCFALSEPGNGSDAGAASTTARAEGDSWVLNGTKAWITNAWEASAAVVFASTDRALQNKGISAFLVPMPTPGLTLGKKEDKLGIRGSSTANLIFEDCRIPKDSILGEPGMGFKIAMQTLDMGRIGIASQALGIAQTALDCAVNYAENRMAFGAPLTKLQVIQFKLADMALALESARLLTWRAAMLKDNKKPFIKEAAMAKLAASEAATAISHQAIQILGGMGYVTEMPAERHYRDARITEIYEGTSEIQRLVIAGHLLRSYRS,CCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,3-hydroxypyruvate,5,0.036317687,0.024385298,0.09717544,0.083003856,0.0493016,0.6757625,0.018999785,0.015053846 +fold1_MD_idx001694,kcat,RealKcat,MRPPQCLLHTPSLASPLLLLLLWLLGGGVGAEGREDAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPGGTGGNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDALSDTPEALINAGDFHGLQVLVGVVKDEGSYFLVYGAPGFSKDNESLISRAEFLAGVRVGVPQVSDLAAEAVVLHYTDWLHPEDPARLREALSDVVGDHNVVCPVAQLAGRLAAQGARVYAYVFEHRASTLSWPLWMGVPHGYEIEFIFGIPLDPSRNYTAEEKIFAQRLMRYWANFARTGDPNEPRDPKAPQWPPYTAGAQQYVSLDLRPLEVRRGLRAQACAFWNRFLPKLLSATDTLDEAERQWKAEFHRWSSYMVHWKNQFDHYSKQDRCSDL,C=CC[N+](C)(C)c1ccc(CCC(=O)CCc2ccc([N+](C)(C)CC=C)cc2)cc1,d-lactate,7,0.012396326,0.022335827,0.021837706,0.011722751,0.0134205595,0.013762588,0.01806415,0.88646007 +fold1_MD_idx001700,kcat,RealKcat,MEMLEEHRCFEGWQQRWRHDSSTLNCPMTFSIFLPPPRDHTPPPVLYWLSGLTANDENFTTKAGAQRVAAELGIVLVMPDTSPRGEKVANDDGYDLGQGAGFYLNATQPPWATHYRMYDYLRDELPALVQSQFNVSDRCAISGHSMGGHGALIMALKNPGKYTSVSAFAPIVNPCSVPWGIKAFSSYLGEDKNAWLEWDSCALMYASNAQDAIPTLIDQGDNDQFLADQLQPAVLAEAARQKAWPMTLRIQPGYDHSYYFIASFIEDHLRFHAQYLLK,O=C(O)Cc1cccc2ccccc12,nadh,4,0.046659544,0.08674243,0.111735374,0.22012216,0.35937235,0.08960481,0.052187677,0.03357563 +fold1_WT_idx001711,kcat,RealKcat,MAARLLLRSLRVLSARSATLPPPSARCSHSGAEARLETPSAKKLTDIGIRRIFSSEHDIFRESVRKFFQEEVIPYHEEWEKAGEVSRELWEKAGKQGLLGINIAEKHGGIGGDLLSTAVTWEEQAYSNCTGPGFSLHSDIVMPYIANYGTKEQIEQFIPQMTAGKCIGAIAMTEPGAGSDLQGVRTNAKRSGSDWILNGSKVFITNGWLSDLVIVVAVTNREARSPAHGISLFLVENGMKGFIKGKKLHKMGMKAQDTAELFFEDVRLPASALLGEENKGFYYLMQELPQERLLIADLAISACEFMFEETRNYVRQRKAFGKTVAHIQTVQHKLAELKTNICVTRAFVDSCLQLHETKRLDSASASMAKYWASELQNTVAYQCVQLHGGWGYMWEYPIAKAYVDARVQPIYGGTNEIMKELIARQIVSDS,CCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,d-lactate,4,0.10019896,0.0349979,0.116405405,0.050066244,0.6419885,0.02597839,0.01815754,0.012207085 +fold1_WT_idx001712,kcat,RealKcat,MAARLLLRSLRVLSARSATLPPPSARCSHSGAEARLETPSAKKLTDIGIRRIFSSEHDIFRESVRKFFQEEVIPYHEEWEKAGEVSRELWEKAGKQGLLGINIAEKHGGIGGDLLSTAVTWEEQAYSNCTGPGFSLHSDIVMPYIANYGTKEQIEQFIPQMTAGKCIGAIAMTEPGAGSDLQGVRTNAKRSGSDWILNGSKVFITNGWLSDLVIVVAVTNREARSPAHGISLFLVENGMKGFIKGKKLHKMGMKAQDTAELFFEDVRLPASALLGEENKGFYYLMQELPQERLLIADLAISACEFMFEETRNYVRQRKAFGKTVAHIQTVQHKLAELKTNICVTRAFVDSCLQLHETKRLDSASASMAKYWASELQNTVAYQCVQLHGGWGYMWEYPIAKAYVDARVQPIYGGTNEIMKELIARQIVSDS,Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C,quinate,4,0.091969855,0.03373753,0.15128098,0.057934728,0.6043787,0.028807469,0.02021338,0.011677361 +fold1_MD_idx001714,kcat,RealKcat,MLRSCAARLRTLGALCLPPVGRRLPGSEPRPELRSFSSEVILKDCSVPNPSWNKDLRLLFDQFMKKCEDGSWKRLPSYKRTPTEWIQDFKTHFLDPKLMKEEQMSQAQLFTRSFDDGLGFEYVMFYNDIEKRMVCLFQGGPYLEGPPGFIHGGAIATMIDATVGMCAMMAGGIVMTANLNINYKRPIPLCSVVMINSQLDKVEGRKFFVSCNVQSVDEKTLYSEATSLFIKLNPAKSLT,CCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,nad+,4,0.05015718,0.056981623,0.071034215,0.2516042,0.46603274,0.07016448,0.017306084,0.01671952 +fold1_WT_idx001716,kcat,RealKcat,MAAGFGRCCRVLRSISRFHWRSQHTKANRQREPGLGFSFEFTEQQKEFQATARKFAREEIIPVAAEYDKTGEYPVPLIRRAWELGLMNTHIPENCGGLGLGTFDACLISEELAYGCTGVQTAIEGNSLGQMPIIIAGNDQQKKKYLGRMTEEPLMCAYCVTEPGAGSDVAGIKTKAEKKGDEYIINGQKMWITNGGKANWYFLLARSDPDPKAPANKAFTGFIVEADTPGIQIGRKELNMGQRCSDTRGIVFEDVKVPKENVLIGDGAGFKVAMGAFDKTRPVVAAGAVGLAQRALDEATKYALERKTFGKLLVEHQAISFMLAEMAMKVELARMSYQRAAWEVDSGRRNTYYASIAKAFAGDIANQLATDAVQILGGNGFNTEYPVEKLMRDAKIYQIYEGTSQIQRLIVAREHIDKYKN,CCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,nad+,5,0.047835965,0.049337897,0.11646259,0.049973957,0.12799333,0.5768568,0.016423402,0.015116081 +fold1_WT_idx001723,kcat,RealKcat,MTASLTTKFLNNTYENPFMNASGVHCMTTQELDELANSKAGAFITKSATTLEREGNPEPRYISVPLGSINSMGLPNEGIDYYLSYVLNRQKNYPDAPAIFFSVAGMSIDENLNLLRKIQDSEFNGITELNLSCPNVPGKPQVAYDFDLTKETLEKVFAFFKKPLGVKLPPYFDFAHFDIMAKILNEFPLAYVNSINSIGNGLFIDVEKESVVVKPKNGFGGIGGEYVKPTALANVRAFYTRLRPEIKVIGTGGIKSGKDAFEHLLCGASMLQIGTELQKEGVKIFERIEKELKDIMEAKGYTSIDQFRGKLNSI,O=C([O-])/C=C/C(=O)[O-],nad+,4,0.027978178,0.046421595,0.05990527,0.07225366,0.37775728,0.33438832,0.05391724,0.02737844 +fold1_MD_idx001725,kcat,RealKcat,MARSITMQQRIEFGDCDPAGIVWFPNYHRWLDAASRNYFIKCGLPPWRQTVVERGIVGTPIVSCNASFVCTASYDDVLTIETCIKEWRRASFVQRHSVSRTTPGGDVQLVMRADEIRVFAMNDGERLRAIEVPADYIELCS,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccc(O)cc1,nadph,3,0.03423591,0.04449187,0.071424685,0.39603204,0.08270876,0.33274743,0.019016743,0.019342596 +fold1_WT_idx001726,kcat,RealKcat,MANQRMLGFVHTAQRMPDKRPAAERRQDFAEIYARFSDERANEQANRCSQCGVPFCQVHCPVSNNIPDWLKLTSEGRLEEAYEVSQATNNFPEICGRICPQDRLCEGNCVIEQSTHGAVTIGSVEKYINDTAWDQGWVKPRTPSRELGLSVGVIGAGPAGLAAAEELRAKGYEVHVYDRYDRMGGLLVYGIPGFKLEKSVVERRVKLLADAGVIYHPNFEVGRDASLPELRRKHVAVLVATGVYKARDIKAPGSGLGNIVAALDYLTTSNKVSLGDTVEAYENGSLNAAGKHVVVLGGGDTAMDCVRTAIRQGATSVKCLYRRDRKNMPGSQREVAHAEEEGVEFIWQAAPEGFTGDTVVTGVRAVRIHLGVADATGRQTPQVIEGSEFTVQADLVIKALGFEPEDLPNAFDEPELKVTRWGTLLVDHRTKMTNMDGVFAAGDIVRGASLVVWAIRDGRDAAEGIHAYAKAKAEAPVAVAAE,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,nadph,4,0.047973067,0.048957836,0.072289765,0.12287953,0.42599475,0.12934972,0.115861,0.036694303 +fold1_WT_idx001734,kcat,RealKcat,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,O=C(O)C(=O)Cc1ccccc1,"1,5-anhydro-d-fructose",5,0.02027876,0.026780773,0.035945464,0.0978057,0.22710398,0.41644165,0.15563156,0.020012058 +fold1_MD_idx001737,kcat,RealKcat,MNLSLSDLHRQVSRLVQQESGDCTGKLRGNVAANKETTFQGLTIASGARESEKVFAQTVLSHVANIVLTQEDTAKLLQSTVKHNLNNYELRSVGNGNSVLVSLRSDQMTLQDAKVLLEAALRQESGARGHVSSHSHSVLHAPGTPVREGLRSHLDPRTPPLPPRERPHTSGHHGAGEARATAPSTVSPYGPEARAELSSRLTTLRNTLAPATNDPRYLQACGGEKLNAFRDIQCCRQTAVRADLNANYIQVGNTRTIACQYPLQSQLESHFRMLAENRTPVLAVLASSSEIANQRFGMPDYFRQSGTYGSITVESKMTQQVGLGDGIMADMYTLTIREAGQKTISVPVVHVGNWPDQTAVSSEVTKALASLVDQTAETKRNMYESKGSSAVADDSKLRPVIHCRAGVGRTAQLIGAMCMNDSRNSQLSVEDMVSQMRVQRNGIMVQKDEQLDVLIKLAEGQGRPLLNS,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,l-homoserine,6,0.026452973,0.0306701,0.10555022,0.16071378,0.10313874,0.25927347,0.28746283,0.026737927 +fold1_MD_idx001738,kcat,RealKcat,MNLSLSDLHRQVSRLVQQESGDCTGKLRGNVAANKETTFQGLTIASGARESEKVFAQTVLSHVANIVLTQEDTAKLLQSTVKHNLNNYELRSVGNGNSVLVSLRSDQMTLQDAKVLLEAALRQESGARGHVSSHSHSVLHAPGTPVREGLRSHLDPRTPPLPPRERPHTSGHHGAGEARATAPSTVSPYGPEARAELSSRLTTLRNTLAPATNDPRYLQACGGEKLNRFRDIQCCRQTAVRADLNANYIQVGNTRTIACQYPLQSQLESHFRMLAENRTPVLAVLASSSEIANQRFGMPDYFRQSGTYGSITVESKMTQQVGLGDGIMADMYTLTIREAGQKTISVPVVHVGNWPDQTAVSSEVTKALASLVDQTAETKRNMYESKGSSAVADDSKLRPVIHCRAGVGRTAQLIGAMCMNDSRNSQLSVEDMVSQMAVQRNGIMVQKDEQLDVLIKLAEGQGRPLLNS,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,nadph,6,0.02658586,0.031063989,0.10672957,0.14913385,0.12733954,0.23846848,0.2949734,0.02570524 +fold1_MD_idx001743,kcat,RealKcat,MNLSLSDLHRQVSRLVQQESGDCTGKLRGNVAANKETTFQGLTIASGARESEKVFAQTVLSHVANIVLTQEDTAKLLQSTVKHNLNNYELRSVGNGNSVLVSLRSDQMTLQDAKVLLEAALRQESGARGHVSSHSHSVLHAPGTPVREGLRSHLDPRTPPLPPRERPHTSGHHGAGEARATAPSTVSPYGPEARAELSSRLTTLRNTLAPATNDPRYLQACGGEKLNRFRDIQCCRQTAVRADLNANYIQVGNTRTIACQYPLQSQLESHFRMLAENRTPVLAVLASSSEIANQRFGMPDYFRQSGTYGSITVESKMTQQVGLGDGIMADMYTLTIREAGQKTISVPVVHVGNWPDQTAVSSEVTKALASLVDQTAETKRNMYESKGSSAVADDSKLRPVIHCRAGVGRTAQLIGAMCMNDSRNSQLSVEDMVSQMRVQRNGIMVEKDEQLDVLIKLAEGQGRPLLNS,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,nad+,6,0.024971282,0.02922916,0.11500805,0.14866889,0.10260418,0.2424649,0.31236503,0.02468853 +fold1_MD_idx001760,kcat,RealKcat,MQTRRVVLKSAAAAGTLLGGLAGCASVAGSIGTGDRINTVRGPITISEAGFTLTHEHICGSSAGFLRAWPEFFGSRKALAEKAVRGLRRARAAGVRTIVDVSTFDIGRDVSLLAEVSRAADVHIVAATGLWFDPPLSMRLRSVEELTQFFLREIQYGIEDTGIRAGIIKVATTGKATPFQELVLKAAARASLATGVPVTTHTAASQRDGEQQAAIFESEGLSPSRVCIGHSDDTDDLSYLTALAARGYLIGLDNIPHSAIGLEDNASASALLGIRSWQTRALLIKALIDQGYMKQILVSNDWLFGFSSYVTNIMDVMDRVNPDGMAFIPLRVIPFLREKGVPQETLAGITVTNPARFLSPTLRAS,CCOP(=O)(OCC)Oc1ccc([N+](=O)[O-])cc1,5alpha-androstane-3alpha-ol-17-one,7,0.008679441,0.010819545,0.011216451,0.018045817,0.038444743,0.029172944,0.15214081,0.73148024 +fold1_MD_idx001767,kcat,RealKcat,MLPSTVQTLTLLLTSGGVLLSLYVSASLSYLLYSDVLLKFSSTKTTAPTMSLECTNASNAQTVNHSATKEMTFPPPEPEWTYPRLSCQGSTFQKALLISPHRFGEIKGNSAPLIIREPFVACGPKECRHFALTHYAAQPGGYYNGTRKERNKLRHLVSVKLGKIPTVENSIFHMAAWSGSACHDGREWTYIGVDGPDNDALVKIKYGEAYTDTYHSYAHNILRTQESACNCIGGDCYLMITDGSASGISKCRFLKIREGRIIKEILPTGRVEHTEECTCGFASNKTIECACRDNSYTAKRPFVKLNVETDTAEIRLMCTKTYLDTPRPDDGSIAGPCESNGDKWLGGIKGGFVHQRMASKIGRWYSRTMSKTNRMGMELYVKYDGDPWTDSDALTLSGVMVSIEEPGWYSFGFEIKDKKCDVPCIGIEMVHDGGKDTWHSAATAIYCLMGSGQLLWDTVTGVDMAL,CC(O)=N[C@@H]1[C@@H](O)C[C@](Oc2ccc3c(C)cc(=O)oc3c2)(C(=O)O)O[C@H]1C(O)[C@H](O)CO,"5alpha-pregnan-3alpha,20alpha-diol",2,0.1105114,0.18539286,0.2752039,0.21339682,0.06930803,0.05324406,0.049697384,0.04324549 +fold1_WT_idx001774,kcat,RealKcat,MTPKIAIIGEGVIGCSTALQVAQAVPDARVTVLSDRPFEQTCSFGPAGLFRIDDIANREFGKSTFDWFAHLHRTEKGDKTGVKLLSGHIQSDSKERLEQQQKAYGDIVYNFRFLEKREILDLFPNPSEHCIHYTAFASEGNKYVPYLKFQCQARGVEFLHRKVRDLEELANEGYDVIVNCAGLSGGTLAGDDDSVYPIRGVVLDVEAHWHKHFNYKDFITFTIPKENSVVIGSVKQENRWDLEITDVDRKDILERYVALHPAMREPKILGEWSGLRPARKTIRIEKVEKKSEKSGKKYTVVHHYGHGGNGFTLGWGTAVEATKLVKSALNSSKL,N[C@H](CCC(=O)O)C(=O)O,20alpha-hydroxy-5beta-pregnan-3-one,4,0.049215943,0.0643614,0.10256209,0.15523173,0.27390045,0.19970298,0.109950386,0.04507501 +fold1_MD_idx001776,kcat,RealKcat,MALLAAATLNPTTHLSLRSRAGRNSENLWLRSAASSQKSKGRFCNLTIRAGTPSKPAEPIGPVFTKLKPWQIPKRDWFDKDFLFGASTSAYQIEGAWNEDGKGPSTWDHFCHTYPERISDRTNGDVAANSYHLYEEDVKALKDMGMKVYRFSIAWSRILPDGTGKVNQAGIDYYNKLINSLIDNDIVPYVTIWHWDTPQALEDKYGGFLNRKIVDDYKQFAEVCFKNFGDRVKNWFTFNEPHTYCCFSYGEGIHAPGRCSPGMDCAVPKGDSLREPYTAGHHILLAHAEAVELFKACYNKHGDSKIGMAFDVMGYEPFQDSFLDDQARERSIDYNLGWFLEPVVRGDYPFSMRSLIGDRLPKFTKEEQEKLASSCDIMGLNYYTSRFSKHIDISSDFTPKLNTDDAYASSETKGSDGNDIGPITGTYWIYMYPKGLTDLLLIMKEKYGNPPIFITENGIADVDFDPTMTDPLDDWKRLDYLQRHISAVKDAIDQGADVRGHFTWGLIDNFEWSLGYSSRFGLVYIDKKDGNKRKLKKSAKWFAKFNSVPKRLLKTTNNNATVTVTSVSV,COc1ccc2c(c1)O[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N2O,nadp+,6,0.033319097,0.045378175,0.04814371,0.15538605,0.057998642,0.17265204,0.38948202,0.097640246 +fold1_WT_idx001790,kcat,RealKcat,MNVFFMFSLLFLAALGSCADDRNPLAECFQENDYEEFLEIARNGLKATSNPKHVVIVGAGMAGLSAAYVLAGAGHQVTVLEASERPGGRVRTYRNEEAGWYANLGPMRLPEKHRIVREYIRKFDLRLNEFSQENDNAWYFIKNIRKKVGEVKKDPGLLKYPVKPSEAGKSAGQLYEESLGKVVEELKRTNCSYILNKYDTYSTKEYLIKEGDLSPGAVDMIGDLLNEDSGYYVSFIESLKHDDIFAYEKRFDEIVDGMDKLPTAMYRDIQDKVHFNAQVIKIQQNDQKVTVVYETLSKETPSVTADYVIVCTTSRAVRLIKFNPPLLPKKAHALRSVHYRSGTKIFLTCTTKFWEDDGIHGGKSTTDLPSRFIYYPNHNFTNGVGVIIAYGIGDDANFFQALDFKDCADIVFNDLSLIHQLPKKDIQSFCYPSVIQKWSLDKYAMGGITTFTPYQFQHFSDPLTASQGRIYFAGEYTAQAHGWIDSTIKSGLRAARDVNLASENPSGIHLSNDNEL,N=C(N)NCCC[C@H](N)C(=O)O,nadp+,3,0.05929113,0.07359928,0.088918164,0.26534203,0.24440043,0.076045424,0.12735802,0.06504553 +fold1_WT_idx001791,kcat,RealKcat,MNVFFMFSLLFLAALGSCADDRNPLAECFQENDYEEFLEIARNGLKATSNPKHVVIVGAGMAGLSAAYVLAGAGHQVTVLEASERPGGRVRTYRNEEAGWYANLGPMRLPEKHRIVREYIRKFDLRLNEFSQENDNAWYFIKNIRKKVGEVKKDPGLLKYPVKPSEAGKSAGQLYEESLGKVVEELKRTNCSYILNKYDTYSTKEYLIKEGDLSPGAVDMIGDLLNEDSGYYVSFIESLKHDDIFAYEKRFDEIVDGMDKLPTAMYRDIQDKVHFNAQVIKIQQNDQKVTVVYETLSKETPSVTADYVIVCTTSRAVRLIKFNPPLLPKKAHALRSVHYRSGTKIFLTCTTKFWEDDGIHGGKSTTDLPSRFIYYPNHNFTNGVGVIIAYGIGDDANFFQALDFKDCADIVFNDLSLIHQLPKKDIQSFCYPSVIQKWSLDKYAMGGITTFTPYQFQHFSDPLTASQGRIYFAGEYTAQAHGWIDSTIKSGLRAARDVNLASENPSGIHLSNDNEL,CCCC[C@H](N)C(=O)O,nadp+,4,0.054469008,0.047756795,0.06638812,0.1799246,0.41473162,0.07877577,0.07033716,0.0876169 +fold1_MD_idx001793,kcat,RealKcat,MAFPAGFGWAAATAAYQVEGGWDADGKGPCVWDTFTHQGGERVFKNQTGDVACGSYTLWEEDLKCIKQLGLTHYRFSLSWSRLLPDGTTGFINQKGIDYYNKIIDDLLKNGVTPIVTLYHFDLPQTLEDQGGWLSEAIIESFDKYAQFCFSTFGDRVKQWITINEANYLSVMSYDLGMFPPGIPHFGTGGYQAAHNLIKAHARSWHSYDSLFRKKQKGMVSLSLFAVWLEPADPNSVSDQEAAKRAITFHLDLFAKPIFIDGDYPEVVKSQIASMSQKQGYPSSRLPEFTEEEKKMIKGTADFFAVQYYTTRLIKYQENKKGELGILQDAEIEFFPDPSWKNVDWIYVVPWGVCKLLKYIKDTYNNPVIYITENGFPQSDPAPLDDTQRWEYFRQTFQELFKAIQLDKVNLQVYCAWSLLDNFEWNQGYSSRFGLFHVDFEDPARPRVPYTSAKEYAKIIRNNGLEAHL,O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,nadh,3,0.022316284,0.15476002,0.050313696,0.5364594,0.17738359,0.025288062,0.017497722,0.01598116 +fold1_MD_idx001796,kcat,RealKcat,MAFPAGFGWAAATAAYQVEGGWDADGKGPCVWDTFTHQGGERVFKNQTGDVACGSYTLWEEDLKCIKQLGLTHYRFSLSWSRLLPDGTTGFINQKGIDYYNKIIDDLLKNGVTPIVTLYHFDLPQTLEDQGGWLSEAIIESFDKYAQFCFSTFGDRVKQWITINEANYLSVMSYDLGMFPPGIPHFGTGGYQAAHNLIKAHARSWHSYDSLFRKKQKGMVSLSLFAVWLEPADPNSVSDQEAAKRAITFHLDLFAKPIFIDGDYPEVVKSQIASMSQKQGYPSSRLPEFTEEEKKMIKGTADFFAVQYYTTRLIKYQENKKGELGILQDAEIEFFPDPSWKNVDWIYVVPWGVCKLLKYIKDTYNNPVIYITENGFPQSDPAPLDDTQRWEYFRQTFQELFKAIQLDKVNLQVYCAWSLLDNFEWNQGYSSRFGLFHVDFEDPARPRVPYTSAKEYAKIIRNNGLEAHL,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,oxaloacetate,3,0.025799643,0.1357872,0.0840924,0.5300892,0.16025971,0.028411387,0.018640608,0.016919823 +fold1_WT_idx001799,kcat,RealKcat,MNDFLLLLLVLFLGVPRSENHVINLEECFQEPEYENWLATASHGLTKTLNPKKIVIVGAGISGLTAAKLFREAGHEVVILEASDRVGGRIKTHREDGWYVDVGPMRVPQTHRIVREYIKKFNISLNPFRQTDENAWYLIKHVRQKMSANNPENFGYQLNPNERGKSASQLFDETLDKVTDDCTLQKEKYDSFSTKEYLIKEGKLSTGAVEMIGDFLNEEAGFHNSFLISVMDHFLFLNNSFDEITGGFDQLPERFFKDMDSIVHLNSTVEKIVHINNKVTVFYEGLSTNMRLVADYVLITATARATRLIKFVPPLSIPKTRALRSLIYASATKIILVCTDKFWEKDGIHGGRSITDLPSRVIYYPNHDFTNGIGVLLASYTWYSDSEFYTTLSDEKCVDVVMDDLVEIHNVSKDYLKSVCGKHVVQKWALDQYSMGAFSTYTPYQITHYSQMLAQNEGRIYFAGEYTAHPHGWIETSMKSAIREAINIHNA,NCC[C@H](N)C(=O)O,nad+,5,0.032730214,0.040911995,0.06972668,0.124841124,0.11568864,0.49007934,0.080151305,0.045870688 +fold1_MD_idx001810,kcat,RealKcat,MTKEVCSNIGLWLLLTLLIGNYVVNLEASHHVYKRLTQSTNTKSPSVNQPYRTGFHFQPPKNWMNDPNGPMIYKGIYHLFYQWNPKGAVWGNIVWAHSTSTDLINWDPHPPAIFPSAPFDINGCWSGSATILPNGKPVILYTGIDPKNQQVQNIAEPKNLSDPYLREWKKSPLNPLMAPDAVNGINASSFRDPTTAWLGQDKKWRVIIGSKIHRRGLAITYTSKDFLKWEKSPEPLHYNDGSGMWECPDFFPVTRFGSNGVETSSFGEPNEILKHVLKISLDDTKHDYYTIGTYDRVKDKFVPDNGFKMDGTAPRYDYGKYYASKTFFDSAKNRRILWGWTNESSSVEDDVEKGWSGIQTIPRKIWLDRSGKQLIQWPVREVERLRTKQVKNLRNKVLKSGSRLEVYGVTAAQADVEVLFKVRDLEKADVIEPSWTDPQLICSKMNVSVKSGLGPFGLMVLASKNLEEYTSVYFRIFKARQNSNKYVVLMCSDQSRSSLKEDNDKTTYGAFVDINPHQPLSLRALIDHSVVESFGGKGRACITSRVYPKLAIGKSSHLFAFNYGYQSVDVLNLNAWSMNSAQIS,OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,nad+,4,0.025177186,0.03560512,0.06240528,0.036173243,0.43418452,0.27864987,0.091173336,0.036631472 +fold1_WT_idx001811,kcat,RealKcat,DDRRSPLEECFQQNDYEEFLEIAKNGLKKTXNPKHVXV,N[C@@H](Cc1ccccc1)C(=O)O,nad+,4,0.027105704,0.035785798,0.045406967,0.045619067,0.59618694,0.19784947,0.031129397,0.020916637 +fold1_WT_idx001816,kcat,RealKcat,DDRRSPLEECFQQNDYEEFLEIARNSQLYQESLREDSSYHLSFIESLKSDALFSYEKKFWEADGIHGGKVINDLSLIHDLPKREIQALCYPSIKK,CSCC[C@H](N)C(=O)O,nadh,5,0.04209826,0.060394306,0.11706914,0.12862751,0.13000554,0.43933252,0.047943022,0.034529693 +fold1_WT_idx001821,kcat,RealKcat,MNVFSIFSLVFLAAFGSCADDRRSALEECFREADYEEFLEIARNGLKKTSNPKHVVVVGAGMAGLSAAYVLAGAGHRVTLLEASDRVGGRVNTYRDEKEGWYVNMGPMRLPERHRIVRTYIAKFGLKLNEFFQENENAWYFIRNIRKRVWEVKKDPGVFKYPVKPSEEGKSASQLYRESLKKVIEELKRTNCSYILDKYDTYSTKEYLIKEGNLSRGAVDMIGDLLNEDSSYYLSFIESLKNDDLFSYEKRFDEISDGFDQLPKSMHQAIAEMVHLNAQVIKIQRDAEKVRVAYQTPAKTLSYVTADYVIVCATSRAVRRISFEPPLPPKKAHALRSIHYKSATKIFLTCTRKFWEADGIHGGKSTTDLPSRFIYYPNHNFTSGVGVIVAYVLADDSDFFQALDIKTSADIVINDLSLIHQLPKNEIQALCYPSLIKKWSLDKYTMGALTSFTPYQFQDYIETVAAPVGRIYFAGEYTATVHGWLDSTIKSGLTAARNVNRASQKPSRIHLINDNQL,CC(C)C[C@H](N)C(=O)O,oxaloacetate,6,0.044705298,0.0611323,0.071959876,0.11323085,0.08374385,0.06641253,0.50463724,0.05417801 +fold1_WT_idx001822,kcat,RealKcat,MNVFSIFSLVFLAAFGSCADDRRSALEECFREADYEEFLEIARNGLKKTSNPKHVVVVGAGMAGLSAAYVLAGAGHRVTLLEASDRVGGRVNTYRDEKEGWYVNMGPMRLPERHRIVRTYIAKFGLKLNEFFQENENAWYFIRNIRKRVWEVKKDPGVFKYPVKPSEEGKSASQLYRESLKKVIEELKRTNCSYILDKYDTYSTKEYLIKEGNLSRGAVDMIGDLLNEDSSYYLSFIESLKNDDLFSYEKRFDEISDGFDQLPKSMHQAIAEMVHLNAQVIKIQRDAEKVRVAYQTPAKTLSYVTADYVIVCATSRAVRRISFEPPLPPKKAHALRSIHYKSATKIFLTCTRKFWEADGIHGGKSTTDLPSRFIYYPNHNFTSGVGVIVAYVLADDSDFFQALDIKTSADIVINDLSLIHQLPKNEIQALCYPSLIKKWSLDKYTMGALTSFTPYQFQDYIETVAAPVGRIYFAGEYTATVHGWLDSTIKSGLTAARNVNRASQKPSRIHLINDNQL,CC[C@H](C)[C@H](N)C(=O)O,oxaloacetate,6,0.053227022,0.06848255,0.075736105,0.11706387,0.10544553,0.06590553,0.42343208,0.09070721 +fold1_WT_idx001827,kcat,RealKcat,MNVFSIFSLVFLAAFGSCADDRRSALEECFREADYEEFLEIARNGLKKTSNPKHVVVVGAGMAGLSAAYVLAGAGHRVTLLEASDRVGGRVNTYRDEKEGWYVNMGPMRLPERHRIVRTYIAKFGLKLNEFFQENENAWYFIRNIRKRVWEVKKDPGVFKYPVKPSEEGKSASQLYRESLKKVIEELKRTNCSYILDKYDTYSTKEYLIKEGNLSRGAVDMIGDLLNEDSSYYLSFIESLKNDDLFSYEKRFDEISDGFDQLPKSMHQAIAEMVHLNAQVIKIQRDAEKVRVAYQTPAKTLSYVTADYVIVCATSRAVRRISFEPPLPPKKAHALRSIHYKSATKIFLTCTRKFWEADGIHGGKSTTDLPSRFIYYPNHNFTSGVGVIVAYVLADDSDFFQALDIKTSADIVINDLSLIHQLPKNEIQALCYPSLIKKWSLDKYTMGALTSFTPYQFQDYIETVAAPVGRIYFAGEYTATVHGWLDSTIKSGLTAARNVNRASQKPSRIHLINDNQL,N[C@@H](CC(=O)O)C(=O)O,deamino-nadh,6,0.03936204,0.049161155,0.06537397,0.13259393,0.07174071,0.056295857,0.53955317,0.045919176 +fold1_WT_idx001828,kcat,RealKcat,KFALFSVLTLLSFHAVFSFTPLHTQHPLDPITKEEFLAVQTIVQNKYPISNNKLAFHYIGVDDPEKDLVLKYETSPTLISIPRKIFVVAIINSQTHEILIDLTIKSIVSDNIHNGYGFPVLSAAEQFLAIDLPLKYPPFIASVNKRGLNISEIVCSSFTMGWFGEEKNSRTVRVDCFMKESTVNIYVRPITGITIVADLDLMKIVEYHDRDTEAVPTAENTEYQVSKQSPPFGPKQHSLTSHQPQGPGFQINGTSVSWANWKFHIGFDVRAGIVISLASIYDLEKHKSRRVLYKGYISELFVPYQDPTEEFYFKTFFDSGEFGFGLSTVSLIPNRDCPPHAQFIDTYIHSADGTPIFLENAICVFEQYGNIMWRHTETGIPNESIEESRTEVDLAIRTVVTVGNYDNVLDWEFKTSGWMKPSIALSGILEIKGTNIKHKDEIKEEIHGKLVSANSIGIYHDHFYIYYLDFDIDGTQNSFEKTSLKTVRIVDGGSKRKSYWTTETQTAKTESDAKITIGLAPAELVVVNPNIKTAVGNEVGYRLIPAIPAHPLLTEDDYPQIRGAFTNYNVWVTPYNRTEKWAGGLYVDHSRGDDTLAVWTKKNREIVNKDIVMWHVVGIHHVPAQEDFPIMPLLSTSFELRPTNFFERNPVLKTLPPRDFTWPGCSN,NCCc1ccc(O)cc1,nadh,5,0.05928375,0.10218306,0.08144582,0.09825641,0.15471742,0.33967972,0.118700385,0.04573337 +fold1_MD_idx001839,kcat,RealKcat,MKIGIIGAMEEEVTLLRDKIENRQTISLGGCEIYTGQLNGTEVALLKSGIGKVAAALGATLLLEHCKPDVIINTGSAGGLAPTLKVGDIVVSDEARYHDADVTAFGYEYGQLPGCPAGFKADDKLIAAAEACIAELNLNAVRGLIVSGDAFINGSVGLAKIRHNFPQAIAVEMEATAIAHVCHNFNVPFVVVRAIADVADQQSHLSFDEFLAVAAKQSSLMVESLVQKLAHG,CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,oxaloacetate,3,0.03945889,0.03600412,0.02830773,0.48495466,0.26065275,0.10862899,0.020152137,0.021840729 +fold1_WT_idx001841,kcat,RealKcat,MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL,N=C(O)CC[C@@H](N)C(=O)O,d-glucose,5,0.028230824,0.03110626,0.04316279,0.19247685,0.24035637,0.24042828,0.16947941,0.05475919 +fold1_WT_idx001842,kcat,RealKcat,MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL,CSCC[C@@H](N)C(=O)O,scyllo-inositol,5,0.019844575,0.026338046,0.028292589,0.15691619,0.12647606,0.42045742,0.18407655,0.037598543 +fold1_WT_idx001843,kcat,RealKcat,MRVCIIGAGVIGHSTAQSIYQHFHDRIAPLTIEVYADVFTPLTTSDGAAGLWQPYLYDKGNVQETKWNKETFQYLLSCLSSPDSVRMGIFLQSGYNLCTEPLPDPSFKDTVLGFRKLTQRELDMFPGYSFGWFNTALMVEGKTYLPWLMDWLRQRKVKFYQRKIGSFKELADIGADVIINCSGVRSGDLQPDPELQPGRGQIIKVDAPWLKHWILTHDSSSGVYNSPYIIPGSRLVTVGGVFQIGNWNLQNSSVDHKGIWEAACKLDPSLQHARIVEDWTGLRPARSKVRLERETIRSGPTSFEVIHNYGHGGFGLTIHRGCAEEAARLFGQILEQKGLLAHSKSRL,C[C@@H](N)C(=O)O,scyllo-inositol,5,0.022969408,0.042863075,0.04667612,0.055104107,0.07327241,0.44073713,0.28782335,0.030554367 +fold1_WT_idx001850,kcat,RealKcat,MRVVVIGAGVIGLSTALCIHERYHSVLQPLDIKVYADRFTPLTTTDVAAGLWQPYLSDPNNPQEADWSQQTFDYLLSHVHSPNAENLGLFLISGYNLFHEAIPDPSWKDTVLGFRKLTPRELDMFPDYGYGWFHTSLILEGKNYLQWLTERLTERGVKFFQRKVESFEEVAREGADVIVNCTGVWAGALQRDPLLQPGRGQIMKVDAPWMKHFILTHDPERGIYNSPYIIPGTQTVTLGGIFQLGNWSELNNIQDHNTIWEGCCRLEPTLKNARIIGERTGFRPVRPQIRLEREQLRTGPSNTEVIHNYGHGGYGLTIHWGCALEAAKLFGRILEEKKLSRMPPSHL,N[C@H](Cc1ccccc1)C(=O)O,l-arabinose,5,0.020970982,0.028679658,0.09300021,0.06503438,0.24218471,0.5074873,0.026157597,0.016485116 +fold1_MD_idx001852,kcat,RealKcat,MKIGIIGAMEEEVTLLRDKIENRQTISLGGCEIYTGQLNGTEVALLKSGIGKVAAALGATLLLEHCKPDVIINTGSAGGLAPTLKVGDIVVSDEARYHDADVTAFGYEYGQLPGCPAGFKADDKLIAAAEACIAELNLNAVRGLIVSGDAFINGSVGLAKIRHNFPQAIAVEMEATAIAHVCHNFNVPFVVVRAISDVADQQSHLSADEFLAVAAKQSSLMVESLVQKLAHG,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O,l-arabinose,3,0.022738013,0.033778146,0.025231969,0.62486535,0.21480659,0.0427578,0.018234484,0.017587602 +fold1_WT_idx001854,kcat,RealKcat,MRVVVIGAGVIGLSTALCIHERYHSVLQPLDIKVYADRFTPLTTTDVAAGLWQPYLSDPNNPQEADWSQQTFDYLLSHVHSPNAENLGLFLISGYNLFHEAIPDPSWKDTVLGFRKLTPRELDMFPDYGYGWFHTSLILEGKNYLQWLTERLTERGVKFFQRKVESFEEVAREGADVIVNCTGVWAGALQRDPLLQPGRGQIMKVDAPWMKHFILTHDPERGIYNSPYIIPGTQTVTLGGIFQLGNWSELNNIQDHNTIWEGCCRLEPTLKNARIIGERTGFRPVRPQIRLEREQLRTGPSNTEVIHNYGHGGYGLTIHWGCALEAAKLFGRILEEKKLSRMPPSHL,N[C@H](Cc1cnc[nH]1)C(=O)O,l-arabinose,5,0.023729889,0.035068586,0.12071559,0.07700305,0.26341492,0.43203422,0.02960852,0.01842521 +fold1_WT_idx001860,kcat,RealKcat,MTALSPIPVFDAADTAALLAYPALLATLGQAVADYAAGEIVSPERLVVPLQAGGVMLSMPSSARDLATHKLVNVCPGNGARGLPTILGQVTAYDASTGEMRFALDGPTVTGRRTAAVTALGIQALHGAAPRDILLIGTGKQAANHAEALAAIFPEARLHVRGTSADSAAAFCAAHRAQAPRLVPLDGDAIPDAIDVVVTLTTSRTPVYREAAREGRLVVGVGAFTADAAEIDANTVRASRLVVDDPAGARHEAGDLIVAQVDWQHVASLADVLGGTFDRSGPLLFKSVGCAAWDLAACRTARDALAARRAG,O=C([O-])C1=NCCC1,d-talose,6,0.022102071,0.019482218,0.03410614,0.03762962,0.11176692,0.048072208,0.7058839,0.020956866 +fold1_WT_idx001869,kcat,RealKcat,MIRMTLDEVRELAVRILRRHAFSEAHVQAVADTLVAGERDECASHGIWRLLGCIATLKAGKVSADAEPELHDIAPGLLRVDAHGGFSQCAFRLGLPHLLEKARSQGIAAMAVNRCVHFSALWVEVEALTEAGLVALATTPSHAWVAPAGGRKPIFGTNPIAFGWPRPDGPPFVFDFATSAVARGEIQLHERAGKPIPLGWGVDEQGEPTTDASAALRGAMLTFGGHKGSALAAMVELLAGPLIGDLTSAESLAYDEGSRSSPYGGELLIAIDPRRMLGASAEEHLARAETLFEGIVEQGARLPSQRRFEARERSARDGVTIPEALHRELLALLE,O=C([O-])C1=NCCC1,l-malate,5,0.15572399,0.0480715,0.07483143,0.059978027,0.25040078,0.32113075,0.058114894,0.031748634 +fold1_WT_idx001873,kcat,RealKcat,MERSSNEVSNPVAGNFVFPSNATFGMGDRVRKKSGAAWQGQIVGWYCTNLTPEGYAVESEAHPGSVQIYPVAALERIN,N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2,l-malate,3,0.044104632,0.06588995,0.07089538,0.56016964,0.08820265,0.09274746,0.04890387,0.029086413 +fold1_WT_idx001875,kcat,RealKcat,MMEQVCDVFDIYAICACCKVESKNEGKKNEVFNNYTFRGLGNKGVLPWKCNSLDMKYFRAVTTYVNESKYEKLKYKRCKYLNKETVDNVNDMPNSKKLQNVVVMGRTNWESIPKKFKPLSNRINVILSRTLKKEDFDEDVYIINKVEDLIVLLGKLNYYKCFIIGGSVVYQEFLEKKLIKKIYFTRINSTYECDVFFPEINENEYQIISVSDVYTSNNTTLDFIIYKKTNNKMLNEQNCIKGEEKNNDMPLKNDDKDTCHMKKLTEFYKNVDKYKINYENDDDDEEEDDFVYFNFNKEKEEKNKNSIHPNDFQIYNSLKYKYHPEYQYLNIIYDIMMNGNKQSDRTGVGVLSKFGYIMKFDLSQYFPLLTTKKLFLRGIIEELLWFIRGETNGNTLLNKNVRIWEANGTREFLDNRKLFHREVNDLGPIYGFQWRHFGAEYTNMYDNYENKGVDQLKNIINLIKNDPTSRRILLCAWNVKDLDQMALPPCHILCQFYVFDGKLSCIMYQRSCDLGLGVPFNIASYSIFTHMIAQVCNLQPAQFIHVLGNAHVYNNHIDSLKIQLNRIPYPFPTLKLNPDIKNIEDFTISDFTIQNYVHHEKISMDMAA,N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2,fumarate,4,0.02520077,0.045918364,0.053784218,0.043097895,0.53179175,0.239777,0.044618107,0.015811909 +fold1_WT_idx001879,kcat,RealKcat,MDWQKSLTLIVALTLSRGIGLKNDLPWKLKSDMMFFSRVTSGLLVTRSTGQMNVVLMGRKTWESLPAHSRPLKNRINVVISRQEVLDLGGGAYHARSLDDALALLSQIYDSTSKIQLNRVFVIGGGELYKAAMEHSRLNRIIATVIHNEVDCDVFFPIDFRSSQSCLPWRKQDHSVLEAWVGSKVPQGKINENGFIYEFEMWIRDI,CN(Cc1cnc2nc(=N)[nH]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,fumarate,5,0.025554566,0.029045856,0.041467328,0.043944098,0.050053164,0.7618816,0.034116305,0.013937191 +fold1_WT_idx001882,kcat,RealKcat,MTAFLWAQDRDGLIGKDGHLPWHLPDDLHYFRAQTVGKIMVVGRRTYESFPKRPLPERTNVVLTHQEDYQAQGAVVVHDVAAVFAYAKQHPDQELVIAGGAQIFTAFKDDVDTLLVTRLAGSFEGDTKMIPLNWDDFTKVSSRTVEDTNPALTHTYEVWQKKA,N=c1nc(O)c2nc(CNc3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,fumarate,4,0.055879354,0.050481614,0.079979725,0.11007395,0.38365412,0.15979733,0.07374623,0.08638774 +fold1_MD_idx001884,kcat,RealKcat,MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGDCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGSMLKDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP,O=C([O-])C1=C(C[n+]2ccccc2)CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12,mg2+,5,0.014652296,0.016714308,0.03726754,0.046749912,0.04002993,0.6531656,0.17377509,0.01764532 +fold1_MD_idx001890,kcat,RealKcat,MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGNCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGCMLKDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12,nad+,5,0.051044784,0.05521307,0.20796305,0.09004352,0.06769901,0.3576836,0.13705076,0.033302214 +fold1_MD_idx001891,kcat,RealKcat,MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGDCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGCMLRDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12,nad+,5,0.018719424,0.025352608,0.15411946,0.058529463,0.051876668,0.37859976,0.28561524,0.027187318 +fold1_MD_idx001899,kcat,RealKcat,MKKNTLLKVGLCVGLLGTIQFVSTISSVQASQKVEKTVIKNETGTISISQLNKNVWVHTELGSFNGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFQKRVTDVIITHAHAERIGGIKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQTVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYNILVGGCLVKSTSAKDLGNVADAYVNEWSTSIENVLKRYRNINAVVPGHGEVGDKGLLLHTLDLLK,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12,nad+,4,0.044346284,0.042987827,0.0833425,0.08620014,0.36588663,0.19171493,0.13837484,0.04714682 +fold1_MD_idx001905,kcat,RealKcat,MKKNTLLKVGLCVGLLGTIQFVSTISSVQASQKVEKTVIKNETGTISISQLNKNVWVHTELGSFNGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFQKRVTDVIITSAHADRIGGIKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQTVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYNILVGGCLVKSTSAKDLGNVADAYVNEWSTSIENVLKRYRNINAVVPGHGEVGDKGLLLHTLDLLK,[Zn+2],l-malate,4,0.065710895,0.083362244,0.062714286,0.09514388,0.30619842,0.23869194,0.09830005,0.049878318 +fold1_WT_idx001916,kcat,RealKcat,MKIISAEQVHQNLNFEELIPLLKQSFSRPFSMPQRQVYSLAPEQSENHDAFALLPSWNEEVIGNKAFTYFPDNAKKHDLPGLFSKIMLFKRQTGEPLALVDGTSVTYWRTAAISALASQLLSRKNSQHLMLFGTGNLASYLVKAHLTVRDIKQVTLWGRNAKKVSKLIADFSILYPAVTFKTSVDVNAEVASADIICCATGAKTPLFDGNSVSAGCHIDCLGNHMTDARECDTTTILRARVFVDSLTNTLNEAGELLIPMAEDAFNKDEIVGELADMCKTPSMLRQSSDEITLFKSVGTAISDLVAAHSVVEKLAD,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,"erythro-2,3-butanediol",5,0.06027295,0.056931984,0.13168773,0.13046454,0.18697442,0.3017923,0.10843406,0.02344208 +fold1_WT_idx001918,kcat,RealKcat,MKIISAEQVHQNLNFEELIPLLKQSFSRPFSMPQRQVYSLAPEQSENHDAFALLPSWNEEVIGNKAFTYFPDNAKKHDLPGLFSKIMLFKRQTGEPLALVDGTSVTYWRTAAISALASQLLSRKNSQHLMLFGTGNLASYLVKAHLTVRDIKQVTLWGRNAKKVSKLIADFSILYPAVTFKTSVDVNAEVASADIICCATGAKTPLFDGNSVSAGCHIDCLGNHMTDARECDTTTILRARVFVDSLTNTLNEAGELLIPMAEDAFNKDEIVGELADMCKTPSMLRQSSDEITLFKSVGTAISDLVAAHSVVEKLAD,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,nadp+,5,0.06282147,0.06735421,0.16733837,0.10376096,0.2181782,0.251332,0.110261984,0.0189528 +fold1_WT_idx001920,kcat,RealKcat,MPSAQIIDGKAIAAAIRSELKDKVAALRELYGGRVPGLASIIVGQRMDSKKYVQLKHKAAAEVGMASFNVELPEDISQEVLEVNVEKLNNDPNCHGIIVQLPLPKHLNENRAIEKIHPHKDADALLPVNVGLLHYKGREPPFTPCTAKGVIVLLKRCGIEMAGKRAVVLGRSNIVGAPVAALLMKENATVTIVHSGTSTEDMIDYLRTADIVIAAMGQPGYVKGEWIKEGAAVVDVGTTPVPDPSRKDGYRLVGDVCFEEAAARAAWISPVPGGVGPMTIAMLLENTLEAFKAALGVS,N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21,nadp+,4,0.10248348,0.10646259,0.11156188,0.12737393,0.23036966,0.17898536,0.10011547,0.0426477 +fold1_MD_idx001922,kcat,RealKcat,MSSKPKPIEIIGAPFSKGQPRGGVEKGPAALRKAGLVEKLKETEYNVRDHGDLAFVDVPNDSPFQIVKNPRSVGKANEQLAAVVAETQKNGTISVVLGGDESMAIGSISGHARVHPDLCVIWVDAHTDINTPLTTSSGNLHGQPVAFLLKELKGKFPDVPGFSWVTPCISAKDIVYIGLRDVDPGEHYIIKTLGIKYFSMTEVDKLGIGKVMEETFSYLLGRKKRPIHLSFDVDGLDPVFTPATGTPVVGGLSYREGLYITEEIYKTGLLSGLDIMEVNPTLGKTPEEVTRTVNTAVALTLSCFGTKREGNHKPETDYLKPPK,N=C(N)NCCC[C@H](N)C(=O)O,nadp+,6,0.05004495,0.12630348,0.13105495,0.14617692,0.15882695,0.111202195,0.21410434,0.06228627 +fold1_MD_idx001926,kcat,RealKcat,MSSKPKPIEIIGAPFSKGQPRGGVEKGPAALRKAGLVEKLKETEYNVRDHGDLAFVDVPNDSPFQIVKNPRSVGKANEQLAAVVAETQKNGTISVVLGGDHSMAIGSISGHARVHPDLCVIWVDAHTDINTPLTTSSGNLAGQPVAFLLKELKGKFPDVPGFSWVTPCISAKDIVYIGLRDVDPGEHYIIKTLGIKYFSMTEVDKLGIGKVMEETFSYLLGRKKRPIHLSFDVDGLDPVFTPATGTPVVGGLSYREGLYITEEIYKTGLLSGLDIMEVNPTLGKTPEEVTRTVNTAVALTLSCFGTKREGNHKPETDYLKPPK,[Mn+2],nadp+,4,0.04583096,0.08970443,0.068123326,0.10118858,0.47850734,0.08254844,0.09394807,0.04014881 +fold1_WT_idx001930,kcat,RealKcat,MAAVTLHLRAETKPLEARAALTPTTVKKLIAKGFKIYVEDSPQSTFNINEYRQAGAIIVPAGSWKTAPRDRIIIGLKEMPETDTFPLVHEHIQFAHCYKDQAGWQNVLMRFIKGHGTLYDLEFLENDQGRRVAAFGFYAGFAGAALGVRDWAFKQTHSDDEDLPAVSPYPNEKALVKDVTKDYKEALATGARKPTVLIIGALGRCGSGAIDLLHKVGIPDANILKWDIKETSRGGPFDEIPQADIFINCIYLSKPIAPFTNMEKLNNPNRRLRTVVDVSADTTNPHNPIPIYTVATVFNKPTVLVPTTAGPKLSVISIDHLPSLLPREASEFFSHDLLPSLELLPQRKTAPVWVRAKKLFDRHCARVKRSSRL,O=C(O)CCCC(=O)O,nadp+,5,0.016216181,0.02554979,0.024327425,0.029232679,0.029195229,0.8409399,0.020365577,0.014173332 +fold1_MD_idx001936,kcat,RealKcat,MSTEKTKLGVHSEAGKLRKVMVCSPGLAHQRLTPSNCDELLFDDVIWVNQAKRDHFDFVTKMRERGIDVLEMHNLLTETIQNPEALKWILDRKITADSVGLGLTSELRSWLESLEPRKLAEYLIGGVAADDLPASEGANILKMYREYLGHSSFLLPPLPNTQFTRDTTCWIYGGVTLNPMYWPARRQETLLTTAIYKFHPEFANAEFEIWYGDPDKDHGSSTLEGGDVMPIGNGVVLIGMGELSSRQAIGQVAQSLFAKGAAERVIVAGLPKSRAAMHLDTVFSFCDRDLVTVFPEVVKEIVPFSLRPDPSSPYGMNIRREEKTFLEVVAESLGLKKLRVVETGGNSFAAEREQWDDGNNVVCLEPGVVVGYDRNTYTNTLLRKAGVEVITISASELGRGRGGGHCMTCPIVRDPIDY,N=C(N)NCCC[C@H](N)C(=O)O,nadp+,1,0.0132983215,0.7569814,0.021113891,0.03665631,0.109692566,0.02908199,0.018436786,0.014738884 +fold1_WT_idx001951,kcat,RealKcat,MSKLISDAIAAEDASKWNTSYELYPPRSEKAEEDMMKVLVPNFMHQSPVFLDLTWGAGGRTSGTTMRLCKDLQHAHPDTPINMHITCTNTPKGLIKETLEFAKTHGIRNILALRGDPPSGEEFQVDPDGFACARDLVRYIRDTYGDYFCVSVAGYPEGHPSRIAENGTISHEDHQKELEYLKEKVDAGASFIITQLFYDASLYVKFVKRCREVGITVPILAGLLPITTYAGFVRMVSLCKTSVPSDVKKRVEELKENPDGLKEYGVEQCVQMIECIRASGLDYHHLHFYTLNNSAQIFKILKRLNALVE,CC1=CC(=O)c2ccccc2C1=O,nadp+,5,0.071306325,0.08571424,0.17083545,0.17436606,0.16485637,0.19975281,0.08160864,0.05156011 +fold1_MD_idx001953,kcat,RealKcat,MNCKNMDTSYEIINYLTKDELDIDLSCMDKKERYKIWKRLPKCELHCHLDVCFSVDFFLNVIRKYNIQPNMSDEEIIDYYLFSKPGKSLDEFVEKALRLTDIYIDYTVVEDLAKHAVFNKYKEGVVLMEFRYSPSFMSFKHNLDKDLIHEAIVKGLNEAVALLEYKIQVGLLCIGDGGLSHERMKEAAEFCIKHKKDFVGYDHAGHEVDLKPFKDIFDNIREEGISLSVHAGEDVSIPNLNSLYTAINLLHVKRIGHGIRVSESQELIDLVKEKDILLEVCPISNVLLNNVKSMDTHPIRMLYDAGVKVSVNSDDPGMFLTNITDNYEELYTHLNFTLADFMKMNLWAVQKSFVDPDIKNKIISKYF,CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,nadp+,5,0.02463292,0.027010325,0.037532955,0.094269976,0.34648222,0.43592227,0.020432351,0.01371695 +fold1_MD_idx001964,kcat,RealKcat,MGRVYYGGVERTYLYRGRILNLALEGRYEIVEHKPAVAVIALREGRMLFVRQMRPAVGLAPLEIPAGLIEPGEDPLEAARRELAEETGLSGDLTYLFSYFVSPGFTDEKTHVFLAENLKEVEAHPDEDQAIEVVWMRPEEALERHQRGEVEFSATGLVGVLYYHAFLRGR,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)C=O)[C@@H](O)[C@H]1O,nadp+,4,0.020562533,0.04352618,0.025202645,0.25707948,0.5338775,0.07272481,0.02475409,0.022272807 +fold1_MD_idx001967,kcat,RealKcat,MGRVYYGGVERTYLYRGRILNLALEGQYEIVEHKPAVAVIALREGRMLFVRQMRPAVGLAPLEIPAGLIEPGEDPLEAARRELAEETGLSGDLTYLFSYFVSPGFTDEKTHVFLAENLKEVEAHPDEDEAIEVVWMRPEEALERHQRGEVEFSATGLVGVLYYHAFLRGR,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)C=O)[C@@H](O)[C@H]1O,nadp+,4,0.020044766,0.03562948,0.025895217,0.21057329,0.4725369,0.18663622,0.02471017,0.02397392 +fold1_WT_idx001971,kcat,RealKcat,MKVVVVGCTHAGTSAVKSILANHPEAEVTVYERNDNISFLSCGIALYVGGVVKNAADLFYSNPEELASLGATVKMEHNVEEINVDDKTVTAKNLQTGATETVSYDKLVMTTGSWPIIPPIPGIDAENILLCKNYSQANVIIEKAKDAKRVVVVGGGYIGIELVEAFVESGKQVTLVDGLDRILNKYLDKPFTDVLEKELVDRGVNLALGENVQQFVADEQGKVAKVITPSQEFEADMVIMCVGFRPNTELLKDKVDMLPNGAIEVNEYMQTSNPDIFAAGDSAVVHYNPSQTKNYIPLATNAVRQGMLVGRNLTEQKLAYRGTQGTSGLYLFGWKIGSTGVTKESAKLNGLDVEATVFEDNYRPEFMPTTEKVLMELVYEKGTQRIVGGQLMSKYDITQSANTLSLAVQNKMTVEDLAISDFFFQPHFDRPWNYLNLLAQAALENM,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,nadp+,5,0.09510954,0.05723889,0.059893087,0.12759577,0.18126291,0.19602919,0.19110414,0.091766514 +fold1_WT_idx001983,kcat,RealKcat,MPKIVVVGAVAGGATCASQIRRLDKESDIIIFEKDRDMSFANCALPYVIGEVVEDRRYALAYTPEKFYDRKQITVKTYHEVIAINDERQTVSVLNRKTNEQFEESYDKLILSPGASANSLGFESDITFTLRNLEDTDAIDQFIKANQVDKVLVVGAGYVSLEVLENLNERGLHPTLIHRSDKINKLMDADMNQPILDELDKREIPYRLNEEINAINGNEITFKSGKVEHYDMIIEGVGTHPNSKFIESSNIKLDRKGFIPVNDKFETNVPNIYAIGDIATSHYRHVDLPASVPLAWGAHRAASIVAEQIAGNDTIEFKGFLGNNIVKFFDYTFASVGVKPNELKQFDYKMVEVTQGAHANYYPGNSPLHLRVYYDTSNRQILRAAAVGKEGADKRIDVLSMAMMNQLTVDELTEFEVAYAPPYSHPKDLINMIGYKAK,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,l-malate,7,0.03174491,0.040969547,0.030275425,0.043510515,0.09480218,0.04413004,0.02483198,0.6897355 +fold1_WT_idx001987,kcat,RealKcat,MKTYDLIVIGTGPGGYPAAIRGAQLGLKVLAVEAAEVGGVCLNVGCIPTKALLHAAETVHHLKGAEGFGLKAKPELDLKKLGAWRDGVVKKLTGGVAGLLKGNKVELLRGFARFKGPREIEVNGETYGAQSFIIATGSEPMPLKGFPFGEDVWDSTRALRVEEGIPKRLLVIGGGAVGLELGQIYHRLGSEVTLIEYMPEILPAGDRETAALLRKALEKEGLKVRTGTKAVGYEKKQDGLHVLLEAAQGGSQEEIVVDKILVAVGRRPRTEGLGLEKAGVKVDERGFIQVNARMETSAPGVYAIGDVARPPLLAHKAMKEGLVAAENAAGKNALFDFQVPSVVYTGPEWAGVGLTEEEARKAGYNVKVGKFPFSASGRALTLGGAEGLIKVVGDAETDLLLGVFVVGPQAGELIAEATLALEMGATVSDLGLTIHPHPTLSEGLMEAAEALHKQAIHILNR,[Cr+6],l-malate,4,0.040798504,0.16186833,0.058079895,0.09107148,0.40606192,0.078683004,0.09396491,0.06947194 +fold1_WT_idx001992,kcat,RealKcat,MAMANLARRKGYSLLSSETLRYSFSLRSRAFASGSDENDVVIIGGGPGGYVAAIKAAQLGFKTTCIEKRGALGGTCLNVGCIPSKALLHSSHMYHEAKHSFANHGVKVSNVEIDLAAMMGQKDKAVSNLTRGIEGLFKKNKVTYVKGYGKFVSPSEISVDTIEGENTVVKGKHIIIATGSDVKSLPGVTIDEKKIVSSTGALALSEIPKKLVVIGAGYIGLEMGSVWGRIGSEVTVVEFASEIVPTMDAEIRKQFQRSLEKQGMKFKLKTKVVGVDTSGDGVKLTVEPSAGGEQTIIEADVVLVSAGRTPFTSGLNLDKIGVETDKLGRILVNERFSTNVSGVYAIGDVIPGPMLAHKAEEDGVACVEYLAGKVGHVDYDKVPGVVYTNPEVASVGKTEEQVKETGVEYRVGKFPFMANSRAKAIDNAEGLVKIIAEKETDKILGVHIMAPNAGELIHEAAIALQYDASSEDIARVCHAHPTMSEAIKEAAMATYDKPIHI,N=C(O)CCCCC(S)CCS,l-malate,6,0.027699992,0.056408484,0.22165826,0.050432965,0.08486361,0.050935525,0.474851,0.033150185 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z@}XaQ6M8Xnj0#YYvuILp9_*|xO*tZj9(GrnxA_m7Xq*FSf! zZx4UIxt;t!9{4N)Pu&c+5}+PRRZHis&&?&6on!u;H%NPk)Ns?n-}H04<_j?angGt*ZiMA?TWw# zE-7v%C6H~k2pCyJvs(7$I*6@|37F){H63PLFY&T)M$=)nTRY5kzPN6tj!pG(8R1kK z+qy;Qg0Z*8^{;;RpgS2?7RC-xH&t05JuiXTsxT&qQoJdzZkr**z9akR+tHnP2^T@4 zrOtKVCW9ra-Z?0JA=kH}eCWBIS$n>80NO<8mTprQCanNFHqha4@ZFszYB7n<8P7F? hA`rKDWHH^EwwPTPXo&eo8M1s`=r2+7{_FMW{_f!^u8#l! literal 0 HcmV?d00001 diff --git a/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold1_test/set_metadata.json b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold1_test/set_metadata.json new file mode 100644 index 00000000..62df82b3 --- /dev/null +++ b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold1_test/set_metadata.json @@ -0,0 +1,12 @@ +{ + "set_name": "fold1_test", + "comparison_group": "fold_test", + "fold": 1, + "sheet_name": "leq_100", + "seqid_threshold": 100, + "n_rows": 2354, + "n_unique_sequences": 2088, + "truth_csv": "/lustre/work/ssbio/aosinuga2/Python_work/CatPred_DLKcat_Benchmark/runs/manuscript_kcat_suite/sets/fold1_test/truth_standardized.csv", + "catpred_input_csv": "/lustre/work/ssbio/aosinuga2/Python_work/CatPred_DLKcat_Benchmark/runs/manuscript_kcat_suite/sets/fold1_test/catpred_input.csv", + "dlkcat_input_tsv": "/lustre/work/ssbio/aosinuga2/Python_work/CatPred_DLKcat_Benchmark/runs/manuscript_kcat_suite/sets/fold1_test/dlkcat_input.tsv" +} diff --git a/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold1_test/truth_standardized.csv b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold1_test/truth_standardized.csv new file mode 100644 index 00000000..69bf4153 --- /dev/null +++ b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold1_test/truth_standardized.csv @@ -0,0 +1,812 @@ +pair_id,split,parameter,embedding,fold,set_name,comparison_group,sheet_name,seqid_threshold,source_partition,original_df_idx,ecnumber,organism,substrate_name,smiles,sequence,sequence_id,true_value,true_log10,true_unit,enzyme_type,assay_source,mutant_sites +fold1_WT_idx000016,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,16,1.1.1.1,Homo sapiens,nad+,CC=CCO,MANQVIRCKAAVAWEAGKPLSIEEIEVAPPQAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKPILHFMGTSTFSEYTVVADISVAKIDPSAPLDKVCLLGCGISTGYGAAVNTAKVEPGSTCAVFGLGGVGLAVIMGCKVAGASRIIGIDINKDKFAKAKEFGATECINPQDFSKSIQEVLIEMTDGGVDFSFECIGNVKVMRSALEAAHKGWGVSVVVGVAASGEEISTRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTGNLSFDQINKAFDLMHSGNSIRTVLKM,seq_5675a8c7dd47c1be,3.75,0.5740312677277188,s^(-1),wildtype,SABIO, +fold1_WT_idx000017,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,17,1.1.1.1,Homo sapiens,nad+,OC1CCCCC1,MANQVIRCKAAVAWEAGKPLSIEEIEVAPPQAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKPILHFMGTSTFSEYTVVADISVAKIDPSAPLDKVCLLGCGISTGYGAAVNTAKVEPGSTCAVFGLGGVGLAVIMGCKVAGASRIIGIDINKDKFAKAKEFGATECINPQDFSKSIQEVLIEMTDGGVDFSFECIGNVKVMRSALEAAHKGWGVSVVVGVAASGEEISTRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTGNLSFDQINKAFDLMHSGNSIRTVLKM,seq_5675a8c7dd47c1be,0.9416666499999999,-0.026102810250833202,s^(-1),wildtype,SABIO, +fold1_WT_idx000023,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,23,1.1.1.1,Homo sapiens,nad+,Cc1cn[nH]c1,STAGKVIKCKAAVLWEANKPFSLEEVEVAPPKAHEVRIKIVATGICRSDDHVVTGALAMPFPVILGHEAAGVVESVGEKVTLLKPGDAVIPLFVPQCGECRSCLSTKGNLCIKNDLSSSPTGLMADGTTRFTCKGKAIHHFIGTSTFTEYTVVHETAAAKIDSAAPLEKVCLIGCGFSTGYGAVLQTAKVEPGSTCAVFGLGGVGLSVVMGCKAAGASRIIAIDINKDKFAKAKELGATECVNPKDFKKPIHEVLTEMTGKGVDYSFEVIGRIETMTEALASCHYNYGVSVIVGVPPAAQKISFDPMLIFSGRTWKGSVFGGWKSKDAVPKLVADYMKKKFVLDPLITHTLPFTKINEGFDLLRTGKSIRTVLVL,seq_14a74d1e435a49be,6.633333,0.8217317998662004,s^(-1),wildtype,SABIO, +fold1_WT_idx000025,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,25,1.1.1.1,Homo sapiens,nad+,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,STAGKVIKCKAAVLWEANKPFSLEEVEVAPPKAHEVRIKIVATGICRSDDHVVTGALAMPFPVILGHEAAGVVESVGEKVTLLKPGDAVIPLFVPQCGECRSCLSTKGNLCIKNDLSSSPTGLMADGTTRFTCKGKAIHHFIGTSTFTEYTVVHETAAAKIDSAAPLEKVCLIGCGFSTGYGAVLQTAKVEPGSTCAVFGLGGVGLSVVMGCKAAGASRIIAIDINKDKFAKAKELGATECVNPKDFKKPIHEVLTEMTGKGVDYSFEVIGRIETMTEALASCHYNYGVSVIVGVPPAAQKISFDPMLIFSGRTWKGSVFGGWKSKDAVPKLVADYMKKKFVLDPLITHTLPFTKINEGFDLLRTGKSIRTVLVL,seq_14a74d1e435a49be,17.0,1.2304489213782739,s^(-1),wildtype,SABIO, +fold1_MD_idx000026,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,26,1.1.1.1,Homo sapiens,nad+,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O,MHVNGKVALVTGAAQGIGRAFAEALLLKGAKVALVDWNLEAGVQCKAALDEQFEPQKTLFIQCDVADQQQLRDTFRKVVDHFGRLDILVNNAGVNNEKNWEKTLQINLVSVISGTYLGLDYMSKQNGGEGGIIINMSSLAGLMPVAQQPVYCASKHGIVGFTRSAALAANLMNSGVRLNAICPGFKNTAILESIEKEENMGQYIEYKDHIKDMIKYYGILDPPLIANGLITLIEDDALNGAIMKITTSKGIHFQDYDTTPFQAKTQ,seq_76ecaf576e7425c4,37.0,1.568201724066995,s^(-1),wildtype,SABIO, +fold1_WT_idx000028,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,28,1.1.1.1,Homo sapiens,nad+,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,STAGKVIKCKAAVLWETNKPFSIEEIEVAPPKAHEVRIKMVATGICRTDDHAATGNFVTPLPIVLGHEGAGIVESVGEGVTSVKPGDKVIPLFSPQCGKCRVCKHPESNLCIKNDLAAPRGTLLDGTCRFTCKGKSIHNFLSTSTYSQYTVVDEMAVAKIDEASPLEKVCLIGCGFTTGYGSAVQFAKVTPGSSCAVFGLGGVGLSVIIGCKTAGAARIIGVDTNKDKFAKAKELGATECINPLDYNKPIAEVLQEMTDGGVDFSFEVVGQLDTMMSALDSCHAACGVSVIIGVPPNAQNLSVNPMLLLGGRTWKGAIFGGYKSKDAVPKLVADFMAKKFPLEPLITHVLPFEKINEGFDLLRSGKSIRTVLTF,seq_896147e1374eef5a,2.35,0.37106786227173627,s^(-1),wildtype,SABIO, +fold1_WT_idx000036,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,36,1.1.1.1,Kluyveromyces lactis,nadh,CCCCCCO,MSTAGKVIKCKAAVLWELHKPFTIEDIEVAPPKAHEVRIKMVATGVCRSDDHVVSGTLVTPLPAVLGHEGAGIVESVGEGVTCVKPGDKVIPLFSPQCGECRICKHPESNFCSRSDLLMPRGTLREGTSRFSCKGKQIHNFISTSTFSQYTVVDDIAVAKIDGASPLDKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVIIGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYSKPIQEVLQEMTDGGVDFSFEVIGRLDTMTSALLSCHAACGVSVVVGVPPNAQNLSMNPMLLLLGRTWKGAIFGGFKSKDSVPKLVADFMAKKFPLDPLITHVLPFEKINEAFDLLRSGKSIRTVLTF,seq_ec28de4ed34ea279,3.833333,0.5835765478692101,s^(-1),wildtype,SABIO, +fold1_WT_idx000037,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,37,1.1.1.1,Kluyveromyces lactis,acetaldehyde,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSTAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICHTDDHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQNLSINPMLLLTGRTWKGAVYGGFKSKEGIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTVLTF,seq_058451849e1e842e,0.1833333,-0.7367586441880588,s^(-1),wildtype,SABIO, +fold1_MD_idx000042,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,42,1.1.1.1,Rattus norvegicus,1-octanol,Cc1cc(O)c2ccccc2c1O,MSSGIHVALVTGGNKGIGLAIVRDLCRLFSGDVVLTARDVTRGQAAVQQLQAEGLSPRFHQLDIDDLQSIRALRDFLRKEYGGLDVLVNNAGIAFKVADPTPFHIQAEVTMKTNFFGTRDVATELLPLIKPQGRVVNVSSIMSVRALKSCSPELQQKFRSETITEEELVGLMNKFVEDTKKGVHQKEGWPSSAYGVTKIGVTVLSRIHARKLSEQRKGDKILLNACCPGWVRTDMAGPKATKSPEEGAETPVYLALLPPDAEGPHGQFVSEKRVEQW,seq_6412200de50a51c8,5.9,0.7708520116421442,s^(-1),wildtype,SABIO, +fold1_WT_idx000042,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,42,1.1.1.1,Rattus norvegicus,1-octanol,CC1=C(/C=C/C(C)=C\C=C\C(C)=C\CO)C(C)(C)CCC1,MSTAGKVIKCKAAVLWELHKPFTIEDIEVAPPKAHEVRIKMVATGVCRSDDHVVSGTLVTPLPAVLGHEGAGIVESVGEGVTCVKPGDKVIPLFSPQCGECRICKHPESNFCSRSDLLMPRGTLREGTSRFSCKGKQIHNFISTSTFSQYTVVDDIAVAKIDGASPLDKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVIIGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYSKPIQEVLQEMTDGGVDFSFEVIGRLDTMTSALLSCHAACGVSVVVGVPPNAQNLSMNPMLLLLGRTWKGAIFGGFKSKDSVPKLVADFMAKKFPLDPLITHVLPFEKINEAFDLLRSGKSIRTVLTF,seq_ec28de4ed34ea279,0.3833333,-0.41642345213078996,s^(-1),wildtype,SABIO, +fold1_MD_idx000056,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,56,1.1.1.1,Rattus norvegicus,1-pentanol,O=C1C(=O)c2ccccc2-c2ccccc21,MDPKSQRVKFNDGHFIPVLGFGTYAPEEVPKSEALEATKFAIEVGFRHVDSAHLYQNEEQVGQAIRSKIADGTVKREDIFYTSKLWCNSLQPELVRPALEKSLQNLQLDYVDLYIIHSPVSLKPGNKFVPKDESGKLIFDSVDLCHTWEALEKCKDAGLTKSIGVSNFNCKQLEKILNKPGLKYKPVCNQVECHPYLNQSKLLEFCKSHDIVLVAYAALGAQLLSEWVNSNNPVLLEDPVLCAIAKKHKQTPALVALRYQVQRGVVVLAKSFNKKRIKENMQVFDFELTPEDMKAIDGLNRNTRYYDFQQGIGHPEYPFSEEY,seq_3c069eb50132ece1,0.063,-1.2006594505464183,s^(-1),wildtype,SABIO, +fold1_WT_idx000060,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,60,1.1.1.1,Rattus norvegicus,2-buten-1-ol,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPWQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNNSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP,seq_c710a069269a44b2,3.475,0.5409548089261327,s^(-1),wildtype,SABIO, +fold1_WT_idx000063,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,63,1.1.1.1,Rattus norvegicus,1-butanol,CCCCCCCCO,MSTAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICHTDDHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQNLSINPMLLLTGRTWKGAVYGGFKSKEGIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTVLTF,seq_058451849e1e842e,0.6416667,-0.19269049831439122,s^(-1),wildtype,SABIO, +fold1_MD_idx000064,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,64,1.1.1.1,Rattus norvegicus,12-hydroxydodecanoic acid,O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,MAKYYNEPCHTFNEYLLIPGLSTVDCIPSNVNLSTPLVKFQKGQQSEINLKIPLVSAIMQSVSGEKMAIALAREGGISFIFGSQSIESQAAMVHAVKNFKAGFVVSDSNVKPDQTFADVLAISQRTTHNTVAVTDDGTPHGVLLGLVTQRDYPIDLTQTETKVSDMMTPFSKLVTAHQDTKLSEANKIIWEKKLNALPIIDDDQHLRYIVFRKDYDRSQVCHNELVDSQKRYLVGAGINTRDFRERVPALVEAGADVLCIDSSDGFSEWQKITIGWIREKYGDKVKVGAGNIVDGEGFRYLADAGADFIKIGIGGGSICITREQKGIGRGQATAVIDVVAERNKYFEETGIYIPVCSDGGIVYDYHMTLALAMGADFIMLGRYFARFEESPTRKVTINGSVMKEYWGEGSSRARNWQRFDLGGKQKLSFEEGVDSYVPYAGKLKDNVEASLNKVKSTMCNCGALTIPQLQSKAKITLVSSVSIVEGGAHDVIVKDRINDYHPK,seq_fc500fa7bab7b53f,0.22,-0.6575773191777937,s^(-1),wildtype,SABIO, +fold1_MD_idx000074,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,74,1.1.1.1,Coturnix coturnix japonica,nadh,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MLRIAKEALTFDDVLLVPAHSTVLPNTADLSTQLTKTIRLNIPMLSAAMATVTEARLAIALAQEGGIGFIHKNMSIERQAEEVRRVKKHESGVVTDPQTVLPTTTLREVKELTERNGFAGYPVVTEENELVGIITGRDVRFVTDLNQPVSVYMTPKERLVTVREGEAREVVLAKMHEKRVEKALVVDDEFHLIGMITVKDFQKAERKPNACKDEQGRLRVGAAVGAGAGNEERVDALVAAGVDVLLIDSSHGHSEGVLQRIRETRAKYPDLQIIGGNVATAAGARALAEAGCSAVKVGIGPGSICTTRIVTGVGVPQITAVADAVEALEGTGIPVIADGGIRFSGDIAKAIAAGASAVMVGSMLAGTEESPGEIELYQGRSYKSYRGMGSLGAMSKGSSDRYFQSDNAADKLVPEGIEGRVAYKGRLKEIIHQQMGGLRSCMGLTGCGTIDELRTKAEFVRISGAGIQESHVHDVTITKESPNYRLGS,seq_ceed38078412d9c6,1.2,0.07918124604762482,s^(-1),wildtype,SABIO, +fold1_WT_idx000076,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,76,1.1.1.1,Mesocricetus auratus,ethanol,CCO,MSTAGKVIKCKAAVLWEEKKPFSIEEVEVAPPKAHEVRIKMVATGICRSDDHVVSGTLVTPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFTPQCGKCRVCKHPEGNFCLKNDLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVTALSCCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGAIFGGFKSKDSVPKLVADFMAKKFALDPLITHVLPFEKINEGFDLLRSGESIRTILTF,seq_a6cdecc7fae77393,7.8,0.8920946026904804,s^(-1),wildtype,SABIO, +fold1_MD_idx000077,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,77,1.1.1.1,Mesocricetus auratus,ethanol,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MLRIAKEALTFDDVLLVPAHSTVLPNTADLSTQLTKTIRLNIPMLSAAMDTVTEARLAIALAQEGGIGFIHKNMSIERQAEEVRRVKKHESGVVTDPQTVLPTTTLREVKELTERNGFAGYPVVTEENELVGIITGRDVRFVTDLNQPVSVYMTPKERLVTVREGEAREVVLAKMHEKRVEKALVVDDEFHLIGMITVKDFQKAERKPNACKDEQGRLRVGAAVGAGAGNEERVDALVAAGVDVLLIDSSHGHSEGVLQRIRETRAKYPDLQIIGGNVATAAGARALAEAGCSAVKVGIGPGSICTTRIVTGVGVPQITAVADAVEALEGTGIPVIADGGIRFSGDIAKAIAAGASAVMVGSMLAGTEASPGEIELYQGRSYKSYRGMGSLGAMSKGSSDRYFQSDNAADKLVPEGIEGRVAYKGRLKEIIHQQMGGLRSCMGLTGCGTIDELRTKAEFVRISGAGIQESHVHDVTITKESPNYRLGS,seq_a0f9e0ff11d11a5d,7.1,0.8512583487190752,s^(-1),wildtype,SABIO, +fold1_MD_idx000081,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,81,1.1.1.1,Mesocricetus auratus,ethanol,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MLRIAKEALTFDDVLLVPAHSTVLPNTADLSTQLTKTIRLNIPMLSAAMDTVTEARLAIALAQEGGIGFIHKNMSIERQAEEVRRVKKHESGVVTDPQTVLPTTTLREVKELTERNGFAGYPVVTEENELVGIITGRDVRFVTDLNQPVSVYMTPKERLVTVREGEAREVVLAKMHEKRVEKALVVDDEFHLIGMITVKAFQKAERKPNACKDEQGRLRVGAAVGAGAGNEERVDALVAAGVDVLLIDSSHGHSEGVLQRIRETRAKYPDLQIIGGNVATAAGARALAEAGCSAVKVGIGPGSICTTRIVTGVGVPQITAVADAVEALEGTGIPVIADGGIRFSGDIAKAIAAGASAVMVGSMLAGTEESPGEIELYQGRSYKSYRGMGSLGAMSKGSSDRYFQSDNAADKLVPEGIEGRVAYKGRLKEIIHQQMGGLRSCMGLTGCGTIDELRTKAEFVRISGAGIQESHVHDVTITKESPNYRLGS,seq_824c59abce7cd0ad,14.0,1.146128035678238,s^(-1),wildtype,SABIO, +fold1_WT_idx000081,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,81,1.1.1.1,Mesocricetus auratus,ethanol,CCCCCCO,MSTAGKVIKCKAAVLWEEKKPFSIEEVEVAPPKAHEVRIKMVATGICRSDDHVVSGTLVTPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFTPQCGKCRVCKHPEGNFCLKNDLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVTALSCCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGAIFGGFKSKDSVPKLVADFMAKKFALDPLITHVLPFEKINEGFDLLRSGESIRTILTF,seq_a6cdecc7fae77393,4.65,0.667452952889954,s^(-1),wildtype,SABIO, +fold1_WT_idx000090,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,90,1.1.1.1,Mesocricetus auratus,nad+,OC1CCCCC1,MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAVGICGTDDHVVSGTMVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLAIPQCGKCRICKNPESNYCLKNDVSNPQGTLQDGTSRFTCRRKPIHHFLGISTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAIMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSMNPMLLLTGRTWKGAILGGFKSKECVPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTILMF,seq_7d59d34e1e507c90,1.966667,0.29373083053170973,s^(-1),wildtype,SABIO, +fold1_MD_idx000099,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,99,1.1.1.1,Mesocricetus auratus,(r)-2-butanol,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MDLSAASHRIPLSDGNSIPIIGLGTYSEPKSTPKGACATSVKVAIDTGYRHIDGAYIYQNEHEVGEAIREKIAEGKVRREDIFYCGKLWATNHVPEMVRPTLERTLRVLQLDYVDLYIIHVPMAFKPGDEIYPRDENGKWLYHKSNLCATWEAMEACKDAGLVKSLGVSNFNRRQLELILNKPGLKHKPVSNQVECHPYFTQPKLLKFCQQHDIVITAYSPLGTSRNPIWVNVSSPPLLKDALLNSLGKRYNKTAAQIVLRFNIQRGVVVIPKSFNLERIKENFQIFDFSLTEEEMKDIEALNKNVRFVELLMWRDHPEYPFHDEY,seq_239be2999c1039e6,0.047,-1.3279021420642825,s^(-1),wildtype,SABIO, +fold1_WT_idx000102,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,102,1.1.1.1,Mus musculus,1-hexanol,C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12,MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAAGICRSDEHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRICKNPESNYCLKNDLGNPRGTLQDGTRRFTCSGKPIHHFVGVSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSINPMLLLTGRTWKGAIFGGFKSKESVPKLVADFMAKKFSLDALITNILPFEKINEGFDLLRSGKSIRTVLTF,seq_703fd8a9f0cc228b,0.13,-0.8860566476931633,s^(-1),wildtype,SABIO, +fold1_MD_idx000107,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,107,1.1.1.1,Homo sapiens,nad+,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MDSISLRVALNDGNFIPVLGFGTTVPEKVAKDEVIKATKIAIDNGFRHFDSAYLYEVEEEVGQAIRSKIEDGTVKREDIFYTSKLWSTFHRPELVRTCLEKTLKSTQLDYVDLYIIHFPMALQPGDIFFPRDEHGKLLFETVDICDTWEAMEKCKDAGLAKSIGVSNFNCRQLERILNKPGLKYKPVCNQVECHLYLNQSKMLDYCKSKDIILVSYCTLGSSRDKTWVDQKSPVLLDDPVLCAIAKKYKQTPALVALRYQLQRGVVPLIRSFNAKRIKELTQVFEFQLASEDMKALDGLNRNFRYNNAKAFDDHPNHPFTDE,seq_a08b37f426678534,0.08116667,-1.0906222713335074,s^(-1),wildtype,SABIO, +fold1_WT_idx000111,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,111,1.1.1.1,Homo sapiens,nad+,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MDLTNKNVIFVAALGGIGLDTSRELVKRNLKNFVILDRVENPTALAELKAINPKVNITFHTYDVTVPVAESKKLLKKIFDQLKTVDILINGAGILDDHQIERTIAINFTGLVNTTTAILDFWDKRKGGPGGIIANICSVTGFNAIHQVPVYSASKAAVVSFTNSLAKLAPITGVTAYSINPGITRTPLVHTFNSWLDVEPRVAELLLSHPTQTSEQCGQNFVKAIEANKNGAIWKLDLGTLEAIEWTKHWDSHI,seq_1ea15d270fb7d9a7,8.2,0.9138138523837167,s^(-1),wildtype,SABIO, +fold1_MD_idx000119,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,119,1.1.1.1,Homo sapiens,nad+,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MDSISLRVALNDGNFIPVLGFGTTVPEKVAKDEVIKATKIAIDNGFRHFDSAYLYEVEEEVGQAIRSKIEDGTVKREDIFYTSKLWSTFHRPELVRTCLEKTLKSTQLDYVDLYIIHFPMALQPGDIFFPRDEHGKLLFETVDICDTWEAMEKCKDAGLAKSIGVSNFNCRQLERILNKPGLKYKPVCNQVECHLYLNQSKMLDYCKSKDIILVSYATLGSSRDKTWVDQKSPVLLDDPVLCAIAKKYKQTPALVALRYQLQRGVVPLIRSFNAKRIKELTQVFEFQLASEDMKALDGLNRNFRYNNAKYFDDHPNHPFTDE,seq_d25c4854cd21247c,0.43,-0.36653154442041347,s^(-1),wildtype,SABIO, +fold1_MD_idx000120,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,120,1.1.1.1,Homo sapiens,nad+,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MDSISLRVALNDGNFIPVLGFGTTVPEKVAKDEVIKATKIAIDNGFRHFDSAYLYEVEEEVGQAIRSKIEDGTVKREDIFYTSKLWSTFHRPELVRTCLEKTLKSTQLDYVDLYIIHFPMALQPGDIFFPRDEHGKLLFETVDICDTWEAMEKCKDAGLAKSIGVSNFNCRQLERILNKPGLKYKPVCNQVECHLYLNQSKMLDYCKSKDIILVSYCTLGSSRDKTWVDQKSPVLLDDPVLAAIAKKYKQTPALVALRYQLQRGVVPLIRSFNAKRIKELTQVFEFQLASEDMKALDGLNRNFRYNNAKYFDDHPNHPFTDE,seq_8c81e058b5ffafdd,1.59,0.20139712432045148,s^(-1),wildtype,SABIO, +fold1_MD_idx000127,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,127,1.1.1.1,Homo sapiens,nad+,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MAGRWNLEGCTALVTGGSRGIGYGIVEELASLGASVYTCSRNQKELNDCLTQWRSKGFKVEASVCDLSSRSERQELMNTVANHFHGKLNILVNNAGIVIHKEAKDYTVEDYSLIMSINFEAAYHLSVLAHPFLKASERGNVVFISSVSGALAVPYEAVYGATKGAMDQLTRCLAFEWAKDNIRVNGVGPGVIATSLVEMTIQDPEQKENLNKLIDRCALRRMGEPKELAAMVAFLCFPAASYVTGQIIYVDGGLMANCGF,seq_fe6dbf098df2bafa,6.84,0.8350561017201162,s^(-1),wildtype,SABIO, +fold1_MD_idx000131,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,131,1.1.1.1,Homo sapiens,nad+,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MAGRWNLEGCTALVTGGSRGIGYGIVEELASLGASVYTCSRNQKELNDCLTQWRSKGFKVEASVCDLSSRSERQELMNTVANHFHGKLNILVNNAGIVIYKEAKDYTVEDYSLIMSINFEAAYHLSVLAHPFLKASERGNVVFISSVAGALAVPYVAVYGATKGAMDQLTRCLAFEWAKDNIRVNGVGPGVIATSLVEMTIQDPEQKENLNKLIDRCALRRMGEPKELAAMVAFLCFPAASYVTGQIIYVDGGLMANCGF,seq_f90e4c1d17089b81,2.52,0.4014005407815441,s^(-1),wildtype,SABIO, +fold1_MD_idx000142,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,142,1.1.1.1,Homo sapiens,nad+,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,AASSTNARLTNPPRLLSKPRLSPTSVANLRFPAADFSTRFFADSSSPRLRSVPFPVVFSDQRRRRSMEPSNVYVASNSTEMEIGSHDIVKNPSLICAPVMADSIDKMVIETSKAHELGADLVEIRLDWLKDFNPLEDLKTIIKKSPLPTLFTYRPKWEGGQYEGDENERRDVLRLAMELGADYIDVELQVASEFIKSIDGKKPGKFKVIVSSHNYQNTPSVEDLDGLVARIQQTGADIVKIATTAVDIADVARMFHITSKAQVPTIGLVMGERGLMSRILCSKFGGYLTFGTLDSSKVSAPGQPTIKDLLDLYNFRRIGPDTKVYGIIGKPVSHSKSPIVHNQAFKSVDFNGVYVHLLVDNLVSFLQAYSSSDFAGFSCTIPHKEAALQCCDEVDPLAKSIGAVNTILRRKSDGKLLGYNTDCIGSISAIEDGLRSSGDPSSVPSSSSPLASKTVVVIGAGGAGKALAYGAKEKGAKVVIANRTYERALELAEAIGGKALSLTDLDNYHPEDGMVLANTTSMGMQPNVEETPISKDALKHYALVFDAVATPRITRLLREAEESGAITVSGSEMFVRQAYEQFEIFTGLPAPKELYWQIMSKY,seq_ad00cfb11102b722,1.86,0.26951294421791633,s^(-1),wildtype,SABIO, +fold1_WT_idx000145,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,145,1.1.1.1,Homo sapiens,nad+,CCCCCCO,MANEVIKCKAAVAWEAGKPLSIEEIEVAPPKAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKTILHYMGTSTFSEYTVVADISVAKIDPLAPLDKVCLLGCGISTGYGAAVNTAKLEPGSVCAVFGLGGVGLAVIMGCKVAGASRIIGVDINKDKFARAKEFGATECINPQDFSKPIQEVLIEMTDGGVDYSFECIGNVKVMRAALEACHKGWGVSVVVGVAASGEEIATRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTHNLSFDEINKAFELMHSGKSIRTVVKI,seq_d564911abb9c94b6,0.5166667,-0.286789528530373,s^(-1),wildtype,SABIO, +fold1_MD_idx000145,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,145,1.1.1.1,Homo sapiens,nad+,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MKQLTILGSTGSIGCSTLDVVRHNPEHFRVVALVAGKNVTRMVEQCLEFSPRYAVMDDEASAKLLKTMLQQQGSRTEVLSGQQAACDMAALEDVDQVMAAIVGAAGLLPTLAAIRAGKTILLANKESLVTCGRLFMDAVKQSKAQLLPVDSEHNAIFQSLPQPIQHNLGYADLEQNGVVSILLTGSGGPFRETPLRDLATMTPDQACRQPNWSMGRKISVDSATMMNKGLEYIEARWLFNASASQMEVLIHPQSVIHSMVRYQDGSVLAQLGEPDMRTPIAHTMAWPNRVNSGVKPLDFCKLSALTFAAPDYDRYPCLKLAMEAFEQGQAATTALNAANEITVAAFLAQQIRFTDIAALNLSVLEKMDMREPQCVDDVLSVDANAREVARKEVMRLAS,seq_122f11b6c69f8c75,14.33333,1.1563470998611955,s^(-1),wildtype,SABIO, +fold1_MD_idx000149,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,149,1.1.1.1,Homo sapiens,nad+,O=C([O-])C(=O)CO,MKIIAYAVRDDERPFFDTWMKENPDVEVKLVPELLTEDNVDLAKGFDGADVYQQKDYTAEVLNKLADEGVKNISLRNVGVDNLDVPTVKARGLNISNVPAYSPNAIAELSVTQLMQLLRQTPLFNKKLAKQDFRWAPDIAKELNTMTVGVIGTGRIGRAAIDIFKGFGAKVIGYDVYRNAELEKEGMYVDTLDELYAQADVITLHVPALKDNYHMLNADAFSKMKDGAYILNFAKGTLIDSEDLIKALDSGKVAGAALDTYEYETKIFNKDLEGQTIDDKVFMNLFNRDNVLITPHTAFYTETAVHNMVHVSMNSNKQFIETGKADTQVKFD,seq_76d8a203902f6b73,10.0,1.0,s^(-1),wildtype,SABIO, +fold1_MD_idx000156,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,156,1.1.1.1,Homo sapiens,nad+,O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1,MDVTAKYELIGLMAYPIRHSLSPEMQNKALEKAGLPFTYMAFEVDNDSFPGAIEGLKALKMRGTGVAMPNKQLACEYVDELTPAAKLVGAINTIVNDDGYLRGYNTDGTGHIRAIKESGFDIKGKTMVLLGAGGASTAIGAQGAIEGLKEIKLFNRRDEFFDKALAFAQRVNENTDCVVTVTDLADQQAFAEALASADILTNGTKVGMKPLENESLVNDISLLHPGLLVTECVYNPHMTKLLQQAQQAGCKTIDGYGMLLWQGAEQFTLWTGKDFPLEYVKQVMGFGA,seq_de223695bc42246f,148000.0,5.1702617153949575,s^(-1),wildtype,SABIO, +fold1_MD_idx000159,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,159,1.1.1.1,Homo sapiens,nad+,O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1,MDVTAKYELIGLMAYPIRHSLSPEMQNKALEKAGLPFTYMAFEVDNDSFPGAIEGLKALKMRGTGVSMPNKQLACEYVDELTPAAKLVGAINTIVNDDGYLRGYNTDGTGHIRAIKESGFDIKGKTMVLLGAGGASTAIGAQGAIEGLKEIKLFNRRDEFFDKALAFAQRVNENTDCVVTVTDLADQQAFAEALASADILTNGTKVGMKPLENESLVNDISLLHPGLLVTECVYNPHMTKLLQQAQQAGCKTIDGYGMLLWAGAEQFTLWTGKDFPLEYVKQVMGFGA,seq_dc2ba9c6964801cc,34000.0,4.531478917042255,s^(-1),wildtype,SABIO, +fold1_WT_idx000160,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,160,1.1.1.1,Homo sapiens,nad+,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MLYANPNTESSPVGFRKKYDNFI,seq_0dc3eafd5449ed76,0.1383333,-0.8590732626568551,s^(-1),wildtype,SABIO, +fold1_WT_idx000161,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,161,1.1.1.1,Homo sapiens,nad+,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MSIPETQKGVIFYESHGKLEYKDIPVPKPKANELLINVKYSGVCHTDLHAWHGDWPLPVKLPLVGGHEGAGVVVGMGENVKGWKIGDYAGIKWLNGSCMACEYCELGNESNCPHADLSGYTHDGSFQQYATADAVQAAHIPQGTDLAQVAPILCAGITVYKALKSANLMAGHWVAISGAAGGLGSLAVQYAKAMGYRVLGIDGGEGKEELFRSIGGEVFIDFTKEKDIVGAVLKATDGGAHGVINVSVSEAAIEASTRYVRANGTTVLVGMPAGAKCCSDVFNQVVKSISIVGSYVGNRADTREALDFFARGLVKSPIKVVGLSTLPEIYEKMEKGQIVGRYVVDTSK,seq_b9dd1320f0f007db,176.0,2.24551266781415,s^(-1),wildtype,SABIO, +fold1_WT_idx000171,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,171,1.1.1.1,Homo sapiens,nad+,CCC(=O)C(C)=O,MELFLAGRRVLVTGAGKGIGRGTVQALHATGARVVAVSRTQADLDSLVRECPGIEPVCVDLGDWEATERALGSVGPVDLLVNNAAVALLQPFLEVTKEAFDRSFEVNLRAVIQVSQIVARGLIARGVPGAIVNVSSQCSQRAVTNHSVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTSMGQATWSDPHKAKTMLNRIPLGKFAEVEHVVNAILFLLSDRSGMTTGSTLPVEGGFWAC,seq_09a3ef8dc8ddb065,2.5,0.3979400086720376,s^(-1),wildtype,SABIO, +fold1_WT_idx000173,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,173,1.1.1.1,Homo sapiens,nad+,CCCC(=O)C(C)=O,MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAHVVAVSRTQADLDSLVSECPGVETVCVDLADWEATEQALSSVGPVDLLVNNAAVALLQPFLEVTKEAFDMSFNVNLRAVIQVSQIVARGMIARGAPGAIVNVSSQASQRALANHSVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTSMGRTNWSDPHKAKVMLDRIPLGKFAEVENVVDAILFLLSHRSNMTTGSTLPVDGGFLVT,seq_effc248fbabec511,22.0,1.3424226808222062,s^(-1),wildtype,SABIO, +fold1_MD_idx000179,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,179,1.1.1.1,Homo sapiens,nad+,O=C([O-])C[C@H](O)C(=O)[O-],MLSRLRVVSTTCTLACRHLHIKEKGKPLMLNPRTNKGMAFTLQERQMLGLQGLLPPKIETQDIQALRFHRNLKKMTSPLEKYIYIMGIQERNEKLFYRILQDDIESLMPIVYTPTVGLACSQYGHIFRRPKGLFISISDRGHVRSIVDNWPENHVKAVVVTDGERILGLGDLGVYGMGIPVGKLCLYTACAGIRPDRCLPVCIDVGTDNIALLKDPFYMGLYQKRDRTQQYDDLIDEFMKAITDRYGRNTLIQFEDFGAHNAFRFLRKYREKYCTFNDDIQGTAAVALAGLLAAQKVISKPISEHKILFLGAGEAALGIANLIVMSMVENGLSEQEAQKKIWMFDKYGLLVKGRKAKIDSYQEPFTHSAPESIPDTFEDAVNILKPSTIIGVAGAGRLFTPDVIRAMASINERPVIFALSNPTAQAECTAEEAYTLTEGRCLFASGSPFGPVKLTDGRVFTPGQGNNVYIFPGVALAVILCNTRHISDSVFLEAAKALTSQLTDEELAQGRLYPPLANIQEVSINIAIKVTEYLYANKMAFRYPEPEDKAKYVKERTWRSEYDSLLPDVYEWPESASSPPVITE,seq_8222507c344135ee,157.1,2.1961761850399735,s^(-1),wildtype,SABIO, +fold1_MD_idx000192,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,192,1.1.1.1,Homo sapiens,nad+,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MLSRLRVVSTTCTLACRHLHIKEKGKPLMLNPRTNKGMAFTLQERQMLGLQGLLPPKIETQDIQALRFHRNLKKMTSPLEKYIYIMGIQERNEKLFYRILQDDIESLMPIVYTPTVGLACSQYGHIFRRPKGLFISISDRGHVRSIVDNWPENHVKAVVVTDGERILGLGDLGVYGMGIPVGKLCLYTACAGIRPDRCLPVCIDVGTDNIALLKDPFYMGLYQKRDRTQQYDDLIDEFMKAITDRYGRNTLIQFEDFGNHNAFRFLRKYREKYCTFNDDIQGTAAVALAGLLAAQKVISKPISEHKILFLGAGEAALGIANLIVMSMVENGLSEQEAQKKIWMFDKYGLLVKGRKAKIDSYQEPFTHSAPESIPDTFEDAVNILKPSTIIGVAGAGRLFTPDVIRAMASINERPVIFALSNPTAQAECTAEEAYTLTEGRCLFASGSPFGPVKLTDGRVFTPGQGNNVYIFPGVALAVILCNTRHISDSVFLEAAKALTSQLTDEELAQGRLYPPLANIQEVSINIAIKVTEYLYANKMAFAYPEPEDKAKYVKERTWRSEYDSLLPDVYEWPESASSPPVITE,seq_e88d3d1161169a74,52.0,1.7160033436347992,s^(-1),wildtype,SABIO, +fold1_WT_idx000202,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,202,1.1.1.1,Homo sapiens,nad+,O=C(CO)CO,MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT,seq_6365954640599005,3.8,0.5797835966168101,s^(-1),wildtype,SABIO, +fold1_MD_idx000215,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,215,1.1.1.1,Mus musculus,all-trans-retinal,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MLSTRTAAVAASASPASPWKLGGRSEGGASCDGCRTYRNTLRRRAAPAKVRALPPRRVDAVAMVSNAETETEKEQEEAAAASEELPVMPWATSVASGYTLLRDPHHNKGLAFTEEERDGHYLRGLLPPAVLSQELQIKKFMNTLRQYQTPLQRYIAMMNLQETDERLFYKLLIDNVVELLPFVYTPTVGEACQKYGSIFGRPQGLYVSLKDKGKVLEVLRNWPHRNIQVICVTDGELILGLGDLGCQGMGIPVGKLALYTALGGVDPSVCLPITIDVGTNNEFLLNDEFYIGLRQKRATGEEYDELIEEFMSAVKQFYGEKVLIQFEDFANHNAFDLLEKYSKSHLVFNDDIQGTASVVLAGLLAALKMVGGTLAEQTYLFLGAGEAGTGIAELIALEISKQTNAPIEECRKKVWLVDSKGLIVDSRKGSLQPFKKPWAHEHEPLKTLYDAVQSIKPTVLIGTSGVGRTFTKEIIEAMSSFNERPIIFSLSNPTSHSECTAEQAYTWSQGRSIFASGSPFAPVEYEGKTFVPGQSNNAYIFPGLGLGLVISGAVRVHEDMLLAASKALADQATQDNFEKGSIFPPFTSIRKISAHIAAAVAGKAYELGLATRLPPPSDLVKYAENCMYTPVYRNYR,seq_fad66fae62cadc49,0.38,-0.42021640338318983,s^(-1),wildtype,SABIO, +fold1_WT_idx000219,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,219,1.1.1.1,Homo sapiens,9-cis-retinal,O=C[C@@H](O)[C@H](O)CO,MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT,seq_6365954640599005,32.0,1.505149978319906,s^(-1),wildtype,SABIO, +fold1_WT_idx000229,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,229,1.1.1.1,Homo sapiens,nadh,O=C(CO)[C@H](O)[C@H](O)CO,MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT,seq_6365954640599005,7.8,0.8920946026904804,s^(-1),wildtype,SABIO, +fold1_MD_idx000231,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,231,1.1.1.1,Homo sapiens,nadh,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPDIAGQDKANPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTKDFESLMDGAKLLKCSEFGDAIIENM,seq_f3b15b11d66aaa0a,6.0,0.7781512503836436,s^(-1),wildtype,SABIO, +fold1_MD_idx000234,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,234,1.1.1.1,Sulfolobus solfataricus,ethanol,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPDIAGQDKANPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTGDFEGLMDGAKLLKCSEFGDAIIENM,seq_ed43dc833fd00fd3,0.284,-0.5466816599529624,s^(-1),wildtype,SABIO, +fold1_MD_idx000235,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,235,1.1.1.1,Sulfolobus solfataricus,nad+,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MAKIKVEGTVVELDGDEMTRVIWKDIKDRLILPYLDVNLDYYDLGIEHRDETDDQVTIDAAHAIQKHHVGVKCATITPDEARVKEFGLKKMWKSPNGTIRNILGGTIFREPIVMSNVPRLVPGWTKPIVVARHAFGDQYKATDFKVPGAGQLTVTFTPDDGSEPIQHVVYNYGEDGGVAQVQYNVNDSIRGFARACFNYGLMRHYPVYLSTKNTILKAYDGQFKDIFAEVFETEYKDRYAEAGLTYEHRLIDDMVASSLKWHGGYIWACKNYDGDVQSDSVAQGFGSLGLMTSVLMTPDGQTVEAEAAHGTVTDHYRRWQKGEKTSTNPIASIFAWTGGLKHRADLDGTPEVRHFAKTLEKVIVDTVEGGQMTKDLAMLIGPDEPWLDTDGFMNALDENLAKALAE,seq_4c181fed363fe0e5,0.88,-0.05551732784983137,s^(-1),wildtype,SABIO, +fold1_WT_idx000237,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,237,1.1.1.1,Homo sapiens,ethanol,O=C(CO)[C@H](O)[C@@H](O)CO,MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAQVVAVSRTREDLDSLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVATLQPFLEVTKEACDTSFNVNFRAVVQVSQIVARGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTPMGRANWSDPHKAKVMLDRIPLGKFAEVENVVDTILFLLSNRSSMTTGSALPVDGGFLAT,seq_58e775d6beada24f,39.0,1.5910646070264993,s^(-1),wildtype,SABIO, +fold1_MD_idx000237,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,237,1.1.1.1,Homo sapiens,ethanol,O=C(O)CC(C(=O)O)C(O)C(=O)O,MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHMGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM,seq_5401ee499b00d3a3,119.425,2.0770952499553914,s^(-1),wildtype,SABIO, +fold1_MD_idx000240,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,240,1.1.1.1,Homo sapiens,ethanol,O=C(O)CC[C@@H](O)C(=O)O,MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIFAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM,seq_53994fd00eeceaa0,0.00067,-3.1739251972991736,s^(-1),wildtype,SABIO, +fold1_WT_idx000242,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,242,1.1.1.1,Homo sapiens,ethanol,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT,seq_6365954640599005,19.0,1.2787536009528289,s^(-1),wildtype,SABIO, +fold1_WT_idx000244,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,244,1.1.1.1,Homo sapiens,ethanol,OC[C@@H](O)C(O)[C@@H](O)CO,MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVALLQPFLEVTKEACDTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT,seq_2c0bb0df4a8502ca,17.0,1.2304489213782739,s^(-1),wildtype,SABIO, +fold1_MD_idx000246,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,246,1.1.1.1,Homo sapiens,ethanol,O=C(O)CCC(=O)C(=O)O,MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFCENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM,seq_86436b762f48776d,1.0,0.0,s^(-1),wildtype,SABIO, +fold1_MD_idx000250,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,250,1.1.1.1,Homo sapiens,ethanol,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGRQAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL,seq_7a7e9cf353d6da98,45.0,1.6532125137753437,s^(-1),wildtype,SABIO, +fold1_MD_idx000257,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,257,1.1.1.1,Homo sapiens,ethanol,O=C(O)CCC(=O)C(=O)O,MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIQNILGGTVFREAIICKNIPRLVSGWVKPIIIGRHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL,seq_209d86de19e3d71e,0.34,-0.46852108295774486,s^(-1),wildtype,SABIO, +fold1_MD_idx000260,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,260,1.1.1.1,Homo sapiens,ethanol,O=C(O)CCC(=O)C(=O)O,MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGGHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL,seq_b22697578753dec2,1.59,0.20139712432045148,s^(-1),wildtype,SABIO, +fold1_WT_idx000266,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,266,1.1.1.1,Homo sapiens,ethanol,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MWLYLAVFVGLYYLLHWYRERQVLSHLRDKYVFITGCDSGFGKLLARQLDARGLRVLAACLTEKGAEQLRGQTSDRLETVTLDVTKTESVAAAAQWVKECVRDKGLWGLVNNAGISLPTAPNELLTKQDFVTILDVNLLGVIDVTLSLLPLVRRARGRVVNVSSVMGRVSLFGGGYCISKYGVEAFSDSLRRELSYFGVKVAMIEPGYFKTAVTSKERFLKSFLEIWDRSSPEVKEAYGEKFVADYKKSAEQMEQKCTQDLSLVTNCMEHALIACHPRTRYSAGWDAKLLYLPMSYMPTFLVDAIMYWVSPSPAKAL,seq_91b6708f1d46e28c,0.02,-1.6989700043360187,s^(-1),wildtype,SABIO, +fold1_WT_idx000272,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,272,1.1.1.1,Homo sapiens,ethanol,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEATKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAVEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY,seq_66391f85e632a78f,0.2333333,-0.6320232767474789,s^(-1),wildtype,SABIO, +fold1_WT_idx000277,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,277,1.1.1.1,Homo sapiens,1-octanol,OCC1(O)OC[C@@H](O)[C@@H](O)[C@H]1O,MSPSAVDDAPKATGAAISVKPNIGVFTNPKHDLWISEAEPSADAVKSGADLKPGEVTIAVRSTGICGSDVHFWHAGCIGPMIVEGDHILGHESAGEVIAVHPTVSSLQIGDRVAIEPNIICNACEPCLTGRYNGCEKVEFLSTPPVPGLLRRYVNHPAVWCHKIGNMSWENGALLEPLSVALAGMQRAKVQLGDPVLVCGAGPIGLVSMLCAAAAGACPLVITDISESRLAFAKEICPRVTTHRIEIGKSAEETAKSIVSSFGGVEPAVTLECTGVESSIAAAIWASKFGGKVFVIGVGKNEISIPFMRASVREVDIQLQYRYSNTWPRAIRLIESGVIDLSKFVTHRFPLEDAVKAFETSADPKSGAIKVMIQSLD,seq_fa688afcf09e58e4,0.0164,-1.785156151952302,s^(-1),wildtype,SABIO, +fold1_WT_idx000280,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,280,1.1.1.1,Homo sapiens,1-octanol,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MNILLFGKTGQVGWELQRSLAPVGNLIALDVHSKEFCGDFSNPKGVAETVRKLRPDVIVNAAAHTAVDKAESEPELAQLLNATSVEAIAKAANETGAWVVHYSTDYVFPGTGDIPWQETDATSPLNVYGKTKLAGEKALQDNCPKHLIFRTSWVYAGKGNNFAKTMLRLAKERQTLSVINDQYGAPTGAELLADCTAHAIRVALNKPEVAGLYHLVAGGTTTWHDYAALVFDEARKAGITLALTELNAVPTSAYPTPASRPGNSRLNTEKFQRNFDLILPQWELGVKRMLTEMFTTTTI,seq_5a44bd00b077db95,53.0,1.7242758696007892,s^(-1),wildtype,SABIO, +fold1_MD_idx000285,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,285,1.1.1.1,Homo sapiens,1-octanol,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRLLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM,seq_42f2405494cc6b4f,0.00067,-3.1739251972991736,s^(-1),wildtype,SABIO, +fold1_MD_idx000290,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,290,1.1.1.1,Homo sapiens,1-octanol,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRNLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM,seq_c5971b7664e9d317,0.0092,-2.036212172654445,s^(-1),wildtype,SABIO, +fold1_MD_idx000296,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,296,1.1.1.1,Homo sapiens,4-oxoretinal,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MQFNVAIMTKRTFGVIGLAVMGENLALNVESRGFPIAVFNRTPNKTEKFMAERAVGKDIKAAYTVEEFVQLLERPRKILVMVKAGGPVDAVINELKPLLEEGDMIIDGGNSLYEDTERRTKDLEATGLGFVGMGVSGGEEGALLGPSLMPGGTPAAYKELEPILTKIAAQVEDPDNPACVTFIGPGGAGHYVKMVHNGIEYGDMQLIAEAYDILKNGLGLSNEQLHEVFGQWNQTDELNSFLIEISTDIFAKKDPETGGHLIDYILDAAGQKGTGRWTVMSGLELGVPIPTIYAAVNARVMSSLKEERVAASGQLSGPSKTFSGDVEAWIPKVRDALYCSKMCSYAQGMALIAKASQEFGYDVNLPEIARIWKGGCIIRAGFLDKIKKAFKDNPQLPNLLLAPEFKQSILDRQGPWREVLMLANEMGIAVPAFSSSLDYFDSYRRAVLPQNLTQAQRDYFGAHTYERTDKPRGEFFHTEWLD,seq_a05fbc3fb04e57f9,4.48,0.651278013998144,s^(-1),wildtype,SABIO, +fold1_MD_idx000307,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,307,1.1.1.1,Homo sapiens,indole-3-ethanol,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MKSHIGLIGLAVMGQNLALNIARKGYKVSVYDIIAQRTEEFVKNRVTNEEIEPHYDIESFVKSLERPRKIILMVKAGKPVDDTISQLLPHLEPGDLIIDGGNSHYMDTERRFKELSEKGILFLGMGVSGGEYGALHGPSLMPGGSREAYNLVEEILLEIAAKTEDGPCCTYVGERSAGHFVKMVHNGIEYAIMQAIAEVYHIMRDVLSLSSEEMSSIFEEWNRGELSSFLVEITYKILRKKDEETGKPMVDVILDKAEQKGTGKWTSQAALDLGIPTPSINLAVVERVISHFKDIRTRLSKLYNKRRSATQGSEEFLRDLRNSLFFAMFMAFSQGMWLIAEASKEFGYGVSLSEVLRIWKGGCIIRAKLIDTLRRYISNENAYLLENEEVMNLLKGKIDSLKNILKASIENEIPVPVLSSSYNYFMSLTEERLPANLIQAQRDFFGAHTFERVDREGVFHINWEEGEIG,seq_1fd20748ef3aae2f,32.2,1.507855871695831,s^(-1),wildtype,SABIO, +fold1_WT_idx000319,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,319,1.1.1.1,Homo sapiens,nad+,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAHVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY,seq_d446e9e7dd34dcb0,0.02333333,-1.632023276747479,s^(-1),wildtype,SABIO, +fold1_MD_idx000322,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,322,1.1.1.1,Homo sapiens,nad+,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKESIAEKDADWRKATENGFKVGTYEELIPQADLVINLTPDKVHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG,seq_51afe312fa5e9e51,0.2,-0.6989700043360187,s^(-1),wildtype,SABIO, +fold1_MD_idx000329,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,329,1.1.1.1,Homo sapiens,nad+,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKEAIAEKQASWRKATENGFKVGTYEELIPQADLVINLTPDKQHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG,seq_dc340bdd159a067f,0.03666667,-1.4357285300801226,s^(-1),wildtype,SABIO, +fold1_MD_idx000334,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,334,1.1.1.1,Homo sapiens,nad+,O=C(O)CCC(=O)C(=O)O,MAKVSLEKDKIKFLLVEGVHQKALESLRAAGYTNIEFHKGALDDEQLKESIRDAHFIGLRSRTHLTEDVINAAEKLVAIGCFCIGTNQVDLDAAAKRGIPVFNAPFSNTRSVAELVIGELLLLLRGVPEANAKAHRGVWNALAAGSFEARGKKLGIIGYGHIGTQLGILAESLGMYVYFYDIENKLPLGNATQVQHLSDLLNMSDVVSLHVPENPSTKNMMGAKEISLMKPGSLLINASRGTVVDIPALCDALASKHLAGAAIDVFPTEPATNSDPFTSPLCEFDNVLLTPHIGGSTQEAQENIGLEVAGKLIKYSDNGSTLSAVNFPEVSLPLHGGRRLMHIHENRPGVLTALNKIFAEQGVNIAAQYLQTSAQMGYVVIDIEADEDVAEKALQAMKAIPGTIRARLLY,seq_f01603d658581331,0.33,-0.4814860601221125,s^(-1),wildtype,SABIO, +fold1_MD_idx000337,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,337,1.1.1.1,Homo sapiens,nad+,O=C(O)CCC(=O)C(=O)O,MAKVSLEKDKIKFLLVEGVHQKALESLRAAGYTNIEFHKGALDDEQLKESIRDAHFIGLRSRTHLTEDVINAAEKLVAIGCFCIGTNQVDLDAAAKRGIPVFNAPFSNTRSVAELVIGELLLLLRGVPEANAKAHRGVGNKLAAGSFEARGKKLGIIGYGHIGTQLGILAESLGMYVYFYDIENKLPLGNATQVQHLSDLLNMSDVVSLHVPENPSTKNMMGAKEISLMKPGSLLINASRGTVVDIPALCDALASKHLAGAAIDVFPTEPATNSDPFTSPLCEFDNVLLTPHIGGSTQEAQENIGLEVAGKLIKYSDNGSTLSAVNFPEVSLPLHGGRRLMHIHENRPGVLTALNKIFAEQGVNIAAQYLQTSAQMGYVVIDIEADEDVAEKALQAMKAIPGTIRARLLY,seq_4bf5533f81cf68e7,0.055,-1.2596373105057561,s^(-1),wildtype,SABIO, +fold1_WT_idx000341,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,341,1.1.1.1,Homo sapiens,nad+,OC1OC[C@H](O)[C@H](O)[C@H]1O,MALRWGIVSAGLISSDFTTVLRLLPRSEHQVVAVAARDLSRAKEFARKHDIPKAYGSYEELAKDPNVEVAYIGTQHPQHKATVLLCLAAGKAVLCEKPMGVNAAEVREMVAEARSRGLFLMEAIWTRFFPAVEALRSVLAQETLGDLRVVQANFGKSIANVPRSVDWAQAGGSLLDLGIYCLQFISMVYGGQKPEKISAVGRRYETGVDDTVSVLLQYPGGVQGSFTCSITSQLSNTVSVSGTKGMAQILDPCWCPTELVVKGEHKEFPLPSAPGEEFNYTNGMGMCYEAKHVRECLKKGLKESPMITLAESELLADILEEVRKAIGVTFPQDKC,seq_f0944df0e31d9d99,45.0,1.6532125137753437,s^(-1),wildtype,SABIO, +fold1_WT_idx000343,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,343,1.1.1.1,Homo sapiens,nad+,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O,MALRWGIVSAGLISSDFTTVLRLLPRSEHQVVAVAARDLSRAKEFARKHDIPKAYGSYEELAKDPNVEVAYIGTQHPQHKATVLLCLAAGKAVLCEKPMGVNAAEVREMVAEARSRGLFLMEAIWTRFFPAVEALRSVLAQETLGDLRVVQANFGKSIANVPRSVDWAQAGGSLLDLGIYCLQFISMVYGGQKPEKISAVGRRYETGVDDTVSVLLQYPGGVQGSFTCSITSQLSNTVSVSGTKGMAQILDPCWCPTELVVKGEHKEFPLPSAPGEEFNYTNGMGMCYEAKHVRECLKKGLKESPMITLAESELLADILEEVRKAIGVTFPQDKC,seq_f0944df0e31d9d99,12.0,1.0791812460476249,s^(-1),wildtype,SABIO, +fold1_MD_idx000343,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,343,1.1.1.1,Homo sapiens,nad+,COc1cc(C)ccc1O,MSKTQEFRPLTLPPKLSLSDFNEFIQDIIRIVGSENVEVISSKDQIVDGSYMKPTHTHDPHHVMDQDYFLASAIVAPRNVADVQSIVGLANKFSFPLWPISIGRNSGYGGAAPRVSGSVVLDMGKNMNRVLEVNVEGAYCVVEPGVTYHDLHNYLEANNLRDKLWLDVPDLGGGSVLGNAVERGVGYTPYGDHWMMHSGMEVVLANGELLRTGMGALPDPKRPETMGLKPEDQPWSKIAHLFPYGFGPYIDGLFSQSNMGIVTKIGIWLMPNPRGYQSYLITLPKDGDLKQAVDIIRPLRLGMALQNVPTIRHILLDAAVLGDKRSYSSRTEPLSDEELDKIAKQLNLGRWNFYGALYGPEPIRRVLWETIKDAFSAIPGVKFYFPEDTPENSVLRVRDKTMQGIPTYDELKWIDWLPNGAHLFFSPIAKVSGEDAMMQYAVTKKRCQEAGLDFIGTFTVGMREMHHIVCIVFNKKDLIQKRKVQWLMRTLIDDCAANGWGGYRTHLAFMDQIMETYNWNNSSFLRFNEVLKNAVDPNGIIAPGKSGVWPSQYSHVTWKL,seq_b0f1fb8792894b03,0.1,-1.0,s^(-1),wildtype,SABIO, +fold1_WT_idx000346,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,346,1.1.1.1,Equus caballus,nad+,OC1OC[C@@H](O)[C@H](O)[C@H]1O,MASGNPYTLKWGIMATGGIAETFCKDLLCNPAIRGADDVRHEIVAVASSSSSKRAEEFLQRIDGAFDAKTYGSYPELVADPNVDIVYVATPHSHHFQNTMLALEAGKNVLCEKAFTVTAAQARKLVETAKAKKLFLMEAVWTRYFPLSIKIRELIAAGEIGTVFRTIADLSINANSEQGQALKFADSHRMVNPDLAGGATLDLGVYPLTWVFQTLYHLQPEEDKEAPTVVASSNKYTTGADENTAIICSFPRHNSIGIASTTMRADTDPEKDTIPAVRIQGSKGEIQVFFPTYRPLKYKVVKTNGEAQTVDCPIPGDPARKGSGHGMFWEADECARCLRDGKLESATLPWKESIVIMETMEEALRQGGVTYPELITTDVYDPKSPLNTGNQ,seq_bcf97a5afbe8176c,21.8,1.3384564936046048,s^(-1),wildtype,SABIO, +fold1_MD_idx000354,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,354,1.1.1.1,Equus caballus,nad+,O=O,MSQNLFNVEDYRKLRQKRLPKMVYDYLEGGAEDEYGVKHNRDVFQQWRFKPKRLVDVSRRSLQAEVLGKRQSMPLLIGPTALNGALWPKGDLALARAATKAGIPFVLSTASNMSIEDLARQCDGDLWFQLYVIHREIAQGMVLKALHTGYTTLVLTTDVAVNGYRERDLHNRFKIPMSYSAKVVLDGCLHPRWSLDFVRHGMPQLANFVSSQTSSLEMQAALMSRQMDASFNWEALRWLRDLWPHKLLVKGLLSAEDADRCIAEGADGVILSNHGGRQLDCAISPMEVLAQSVAKTGKPVLIDSGFRRGSDIVKALALGAEAVLLGRATLYGLAARGETGVDEVLTLLKADIDRTLAQIGCPDITSLSPDYLQNEGVTNTAPVDHLIGKGTHA,seq_2f2e29fe057fb1cd,0.22,-0.6575773191777937,s^(-1),wildtype,SABIO, +fold1_MD_idx000372,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,372,1.1.1.1,Homo sapiens,methanol,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDLMRPMDITDPHK,seq_dba0dff6a3548ce6,7.4,0.8692317197309762,s^(-1),wildtype,SABIO, +fold1_WT_idx000373,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,373,1.1.1.1,Homo sapiens,methanol,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MPSNCRRFEGKVAIVTAATKGIGLAIAERLLDEGASVVIGSRNQKNVDEAIEYLKNKGLTKVAGIAGHIASTDDQKKLVDFTLQKFGKINILVNNHGINPAFGHILEVSDQVWDKLFEVNVKAGFQMTKLVHPHIAKEGGGAIIFNASYSAYKSPPGIAAYGVTKTTLVGLTRALAMGLAKDNIRVNGIAPGVIKTKMSQVLWDGGEDAEKELTDIQEIALGRLGVPDDCAGTVAYLASDDSSYITGEMIIIAGGVQARL,seq_327e2189b817251d,15.0,1.1760912590556813,s^(-1),wildtype,SABIO, +fold1_MD_idx000375,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,375,1.1.1.1,Homo sapiens,methanol,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHALEHEDYDMMRPMDITDPHK,seq_c549cf8fe5d4bbbd,9.0,0.9542425094393249,s^(-1),wildtype,SABIO, +fold1_WT_idx000384,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,384,1.1.1.1,Homo sapiens,methanol,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MGIMEAERKTTGWAARDPSGILSPYTYTLRETGPEDVNIRIICCGICHTDLHQTKNDLGMSNYPMVPGHEVVGEVVEVGSDVSKFTVGDIVGVGCLVGCCGGCSPCERDLEQYCPKKIWSYNDVYINGQPTQGGFAKATVVHQKFVVKIPEGMAVEQAAPLLCAGVTVYSPLSHFGLKQPGLRGGILGLGGVGHMGVKIAKAMGHHVTVISSSNKKREEALQDLGADDYVIGSDQAKMSELADSLDYVIDTVPVHHALEPYLSLLKLDGKLILMGVINNPLQFLTPLLMLGRKVITGSFIGSMKETEEMLEFCKEKGLSSIIEVVKMDYVNTAFERLEKNDVRYRFVVDVEGSNLDA,seq_dca89c34f335649e,12.19,1.086003705618382,s^(-1),wildtype,SABIO, +fold1_MD_idx000385,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,385,1.1.1.1,Homo sapiens,glycol,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEESEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGEFIQVGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPEYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTGAPKVGTTEIWSIINPGRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEEGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDRHK,seq_4ab48291910e1be3,10.5,1.021189299069938,s^(-1),wildtype,SABIO, +fold1_MD_idx000386,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,386,1.1.1.1,Homo sapiens,glycol,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEESEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGEFIQVGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPEYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTGAPKVGTTEIWSIINPGRGIHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEEGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDRHK,seq_0150990be78d7d5c,0.3,-0.5228787452803376,s^(-1),wildtype,SABIO, +fold1_WT_idx000386,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,386,1.1.1.1,Homo sapiens,glycol,O=C/C=C/c1ccc(O)cc1,MVDQNKAFGWAANDESGVLSPFHFSRRENGENDVTVKILFCGVCHSDLHTIKNHWGFSRYPIIPGHEIVGIATKVGKNVTKFKEGDRVGVGVIIGSCQSCESCNQDLENYCPKVVFTYNSRSSDGTSRNQGGYSDVIVVDHRFVLSIPDGLPSDSGAPLLCAGITVYSPMKYYGMTKESGKRLGVNGLGGLGHIAVKIGKAFGLRVTVISRSSEKEREAIDRLGADSFLVTTDSQKMKEAVGTMDFIIDTVSAEHALLPLFSLLKVNGKLVALGLPEKPLDLPIFSLVLGRKMVGGSQIGGMKETQEMLEFCAKHKIVSDIELIKMSDINSAMDRLAKSDVRYRFVIDVANSLLPESSAEILTEQVDHGVSITSRF,seq_fef20af929c83d85,0.27,-0.5686362358410126,s^(-1),wildtype,SABIO, +fold1_MD_idx000388,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,388,1.1.1.1,Homo sapiens,glycol,COc1ccccc1O,MNTDRRTLLKLTAGLLLSPLARGQASFPEPPVLKSREGLLEVRLKAAPTPVTVAGREARLWTYGGSFPGPTLRVRPGDTVRLELENLLPESTNLHWHGLPISPKVDDPFLEIPPRETWSYVFTVPQDLAGTFWYHPHLHGRVAPQLFAGLAGAIVVESPVDGIPELREAEEHLLVLKDLELASGRPAAHTPMDWINGKEGNLLLVNGASRPTLRASKATLRLRLLNASNARYYRLQLEGHPLYLIASDGGFLEEPYEVPELLLAPGERAEVLVRFQKEGAFRLLALPYDRGVHMMGGMEHMGHGGMAMGTSQRPQTLLTLVAPPRPKPLPLPKALAKLPALSPNQARVTRRITFTEDMMAGRFFINGKTFDHRRVDFRGRVGDLEVWELENQGDMDHPFHLHTHPFQVLSVNGKAFPYRALKDVVNLKAKEVVRLLVPLKDLPGKTVFHCHIVEHDDRGMMGVLEVG,seq_12c04e68f46140dd,0.78,-0.10790539730951958,s^(-1),wildtype,SABIO, +fold1_MD_idx000390,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,390,1.1.1.1,Homo sapiens,glycol,COc1ccccc1O,MNTDRRTLLKLTAGLLLSPLARGQASFPEPPVLKSREGLLEVRLKAAPTPVTVAGREARLWTYGGSFPGPTLRVRPGDTVRLELENLLPESTNLHWHGLPISPKVEDPFLEIPPRETWSYVFTVPQDLAGTFWYHPHLHGRVAPQLFAGLAGAIVVESPVDGIPELREAEEHLLVLKDLELASGRPAAHTPMDWINGKEGNLLLVNGASRPTLRASKATLRLRLLNASNARYYRLQLEGHPLYLIASDGGFLEEPYEVPELLLAPGERAEVLVRFQKEGAFRLLALPYDRGVHMMGGMEHMGHGGMAMGTSQRPQTLLTLVAPPRPKPLPLPKALAKLPALSPNQARVTRRITFTEDMMAGRFFINGKTFDHRRVDFRGRVGDLEVWELENQGDMDHPFHLHTHPFQVLSVNGKAFPYRALKDVVNLKAKEVVRLLVPLKDLPGKTVFHCHIVEHEDRGMMGVLEVG,seq_c60f5e9cb5a33dca,2.2,0.3424226808222063,s^(-1),wildtype,SABIO, +fold1_WT_idx000393,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,393,1.1.1.1,Homo sapiens,glycol,COc1cc(/C=C/C=O)ccc1O,MGKVLEKEAFGLAAKDESGILSPFSFSRRATGEKDVRFKVLFCGICHTDLSMAKNEWGLTTYPLVPGHEIVGVVTEVGAKVKKFNAGDKVGVGYMAGSCRSCDSCNDGDENYCPKMILTSGAKNFDDTMTHGGYSDHMVCAEDFIIRIPDNLPLDGAAPLLCAGVTVYSPMKYHGLDKPGMHIGVVGLGGLGHVAVKFAKAMGTKVTVISTSERKRDEAVTRLGADAFLVSRDPKQMKDAMGTMDGIIDTVSATHPLLPLLGLLKNKGKLVMVGAPAEPLELPVFPLIFGRKMVVGSMVGGIKETQEMVDLAGKHNITADIELISADYVNTAMERLAKADVKYRFVIDVANTMKPTP,seq_94dce09538162c14,0.99,-0.004364805402450088,s^(-1),wildtype,SABIO, +fold1_MD_idx000400,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,400,1.1.1.1,Homo sapiens,glycol,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MNLEKFVDELPIPEVAEPVKKNPRQTYYEIAMEEVFLKVHSDLPPTKLWTYNGGLPGPTIKANRNEKVKVKWMNKLPLKHFLPVDHTIHAGHHDEPEVKTVVHLHGGVTPASSDGYPEAWFSRDFEATGPFFEREVYEYPNHQQACTLWYHDHAMALTRLNVYAGLAGFYLISDAFEKSLELPKDEYDIPLMIMDRTFQEDGALFYPSRPNNTPEDSDLPDPSIVPFFCGETILVNGKVWPYLEVEPRKYRFRILNASNTRTYELHLDNDATILQIGSDGGFLPRPVHHQSFSIAPAERFDVIIDFSAYENQTIVLKNKAGCGQEVNPETDANIMQFKVTRPLKGRAAKTLRPIFKPLPPLRPSRADNERTLTLTGTQDKYGRPIWLLDNQFWNDPVTENPRLGSVEVWNIVNPTRLTHPIHLHLVQFRVIDRRPFDTDIYQSTGEIVYTGPNEAPPLHEQGYKDTIQAHAGEVIRIIARFVPYSGRYVWHCHILEHEDYDMMRPMDIIQ,seq_e95fa2e2ce9d47b6,65.07,1.8133808067338557,s^(-1),wildtype,SABIO, +fold1_MD_idx000407,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,407,1.1.1.1,Homo sapiens,16-hydroxyhexadecanoic acid,COc1ccccc1O,MNTDRRTLLKLTAGLLLSPLARGQASFPEPPVLKSREGLLEVRLKAAPTPVTVAGREARLWTYGGSFPGPTLRVRPGDTVRLELENLLPESTNLHWHGLPISPKVDDPFLEIPPRETWSYVFTVPQDLAGTFWYHPHLHGRVAPQLFAGLAGAIVVESPVDGIPELREAEEHLLVLKDLELASGRPAAHTPMDWINGKEGNLLLVNGASRPTLRASKATLRLRLLNASNARYYRLQLEGHPLYLIASDGGFLEEPYEVPELLLAPGERAEVLVRFQKEGAFRLLALPYDRGVHMMGGMEHMGHGGMAMGTSQRPQTLLTLVAPPRPKPLPLPKALAKLPALSPNQARVTRRITFTEDMMAGRFFINGKTFDHRRVDFRGRVGDLEVWELENQGDMDHPFHLHTHPFQVLSVNGKAFPYRALKDVVNLKAKEVVRLLVPLKDLPGKTVFHCHIVEHEDRGAMGVLEVG,seq_610f923ebe4de2e3,3.74,0.5728716022004802,s^(-1),wildtype,SABIO, +fold1_WT_idx000415,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,415,1.1.1.1,Homo sapiens,16-hydroxyhexadecanoic acid,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MNNFNLHTPTRILFGKGAIAGLREQIPHDARVLITYGGGSVKKTGVLDQVLDALKGMDVLEFGGIEPNPAYETLMNAVKLVREQKVTFLLAVGGGSVLDGTKFIAAAANYPENIDPWHILQTGGKEIKSAIPMGCVLTLPATGSESNAGAVISRKTTGDKQAFHSAHVQPVFAVLDPVYTYTLPPRQVANGVVDAFVHTVEQYVTKPVDAKIQDRFAEGILLTLIEDGPKALKEPENYDVRANVMWAATQALNGLIGAGVPQDWATHMLGHELTAMHGLDHAQTLAIVLPALWNEKRDTKRAKLLQYAERVWNITEGSDDERIDAAIAATRNFFEQLGVPTHLSDYGLDGSSIPALLKKLEEHGMTQLGENHDITLDVSRRIYEAAR,seq_f0f77afcd3d33e97,0.04666667,-1.3309931880203911,s^(-1),wildtype,SABIO, +fold1_WT_idx000421,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,421,1.1.1.1,Homo sapiens,16-hydroxyhexadecanoic acid,O=Cc1ccc([N+](=O)[O-])cc1,MAASCVLLHTGQKMPLIGLGTWKSEPGQVKAAIKYALTVGYRHIDCAAIYGNELEIGEALQETVGPGKAVPREELFVTSKLWNTKHHPEDVEPALRKTLADLQLEYLDLYLMHWPYAFERGDNPFPKNADGTIRYDATHYKDTWKALEALVAKGLVRALGLSNFSSRQIDDVLSVASVRPAVLQVECHPYLAQNELIAHCQARGLEVTAYSPLGSSDRAWRDPNEPVLLEEPVVQALAEKYNRSPAQILLRWQVQRKVICIPKSVTPSRILQNIQVFDFTFSPEEMKQLDALNKNLRFIVPMLTVDGKRVPRDAGHPLYPFNDPY,seq_af581415c55a97e7,12.0,1.0791812460476249,s^(-1),wildtype,SABIO, +fold1_WT_idx000430,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,430,1.1.1.1,Homo sapiens,16-hydroxyhexadecanoic acid,OC/C=C/c1ccccc1,MSTVSAYAATSATEPLTKTTITRRAVGPHDVAFDIHFAGICHSDIHTVKAEWGVPNYPVVPGHEIAGVVTEVGSEVTKYKVGDRVGVGCFVDSCRECDNCKAGLEQYCTGTGMVGTYNAIDRDGTPTHGGYSGAIVVDENYVLRIPDSLPLDAAAPLLCAGITTYSPLRHWNAGPGKKVAVIGLGGLGHVAVKLAKAMGADVTVLSQSLKKMEDGLRLGASAYYATSDPETFDKLAGSFDLILNTVSANLDLGAYLGLLKLDGALVELGLPEHPMEVPAFPLLAQRRNLTGSMIGGIPETQEMLDFCAEHDVRPEIEIITPDYINEAYERVLASDVRYRFVIDTASLRS,seq_14c3c9172485d025,1.6,0.2041199826559248,s^(-1),wildtype,SABIO, +fold1_WT_idx000431,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,431,1.1.1.1,Homo sapiens,16-hydroxyhexadecanoic acid,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MADYLISGGTSYVPDDGLTAQQLFNCGDGLTYNDFLILPGYIDFTADQVDLTSALTKKITLKTPLVSSPMDTVTEAGMAIAMALTGGIGFIHHNCTPEFQANEVRKVKKYEQGFITDPVVLSPKDRVRDVFEAKARHGFCGIPITDTGRMGSRLVGIISSRDIDFLKEEEHDCFLEEIMTKREDLVVAPAGITLKEANEILQRSKKGKLPIVNEDDELVAIIARTDLKKNRDYPLASKDAKKQLLCGAAIGTHEDDKYRLDLLAQAGVDVVVLDSSQGNSIFQINMIKYIKDKYPNLQVIGGNVVTAAQAKNLIDAGVDALRVGMGSGSICITQEVLACGRPQATAVYKVSEYARRFGVPVIADGGIQNVGHIAKALALGASTVMMGSLLAATTEAPGEYFFSDGIRLKKYRGMGSLDAMDKHLSSQNRYFSEADKIKVAQGVSGAVQDKGSIHKFVPYLIAGIQHSCQDIGAKSLTQVRAMMYSGELKFEKRTSSAQVEGGVHSLHSYEKRLF,seq_a863f007184482d6,0.4,-0.3979400086720376,s^(-1),wildtype,SABIO, +fold1_MD_idx000431,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,431,1.1.1.1,Homo sapiens,16-hydroxyhexadecanoic acid,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MGALDRRGFNRRVLLGGAAVATSLSLAPEARSDAGPAQAAPGGEVRRIKLYAERLADGQMGYGLEKGRATIPGPLIELNEGDTLHIEFENTMDVRASLHVHGLDYEVSSDGTTLNKSDVEPGGTRTYTWRTHAPGRRSDGTWRAGSAGYWHYHDHVVGTEHGTGGIRKGLYGPVIVRRKGDVLPDATHTIVFNDMLINNRPAHSGPNFEATVGDRVEFVMITHGEYYHTFHMHGHRWADNRTGMLTGPDDPSQVVDNKIVGPADSFGFQVIAGEGVGAGAWMYHCHVQSHSDMGAVGLFLVKKTDGTIPGYEPHEHSGQRAEHHH,seq_af87ae9a3880035a,0.001666667,-2.7781511635247558,s^(-1),wildtype,SABIO, +fold1_WT_idx000434,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,434,1.1.1.1,Homo sapiens,benzyl alcohol,O,MAAVRDYKTALEFAKSLPRLDGLSVQELMDSKTRGGLTYNDFLVLPGLVDFPSSEVSLQTKLTRNITLNTPFVSSPMDTVTESEMAIFMALLGGIGFIHHNCTPEDQADMVRRVKNYENGFINNPIVISPTTTVGEAKSMKERFGFSGFPVTEDGKRNGKLMGIVTSRDIQFVEDNSLLVQDVMTKNPVTGAQGITLSEGNEILKKIKKGKLLIVDDNGNLVSMLSRTDLMKNQNYPLASKSATTKQLLCGAAIGTIDADKERLRLLVEAGLDVVILDSSQGNSIFQLNMIKWIKETFPDLEIIAGNVATREQAANLIAAGADGLRIGMGSGSICITQEVMACGRPQGTAVYNVCEFANQFGIPCMADGGVQNIGHITKALALGSSTVMMGGMLAGTTESPGEYFYQDGKRLKAYRGMGSIDAMQKTGTKGNASTSRYFSESDSVLVAQGVSGAVVDKGSIKKFIPYLYNGLQHSCQDIGYKSLTLLKENVQSGKVRFEFRTASAQLEGGVHNLHSYEKRLHN,seq_5141329fece12fc6,0.3250571,-0.4880403435234518,s^(-1),wildtype,SABIO, +fold1_MD_idx000434,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,434,1.1.1.1,Homo sapiens,benzyl alcohol,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MGALDRRGFNRRVLLGGAAVATSLSLAPEARSDAGPAQAAPGGEVRRIKLYAERLADGQMGYGLEKGRATIPGPLIELNEGDTLHIEFENTMDVRASLHVHGLDYEVSSDGTTLNKSDVEPGGTRTYTWRTHAPGRRSDGTWRAGSAGYWHYHDHVVGTEHGTGGIRKGLYGPVIVRRKGDVLPDATHTIVFNDMLINNRPAHSGPNFEATVGDRVEFVMITHGEYYHTFHMHGHRWADNRTGMLTGPDDPSQVVDNKIVGPADSFGFQVIAGEGVGAGAWMYHCHVQSHSDGGLVGLFLVKKTDGTIPGYEPHEHSGQRAEHHH,seq_5e0a42cfbae8132b,0.04666667,-1.3309931880203911,s^(-1),wildtype,SABIO, +fold1_WT_idx000438,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,438,1.1.1.1,Homo sapiens,benzyl alcohol,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MADGWDAEKIFNTTVFGFTYDDLILMPGHIDFGVNDVDLSTRITRNLHVRTPIVSSPMDTVTEHRMAIGCALMGGMGVIHNNMETARQVAEVQKVKRYENGFILDPFVLRPSDSVADVYRIKEKYGYSSVPITDTGMLGGKLLGIVTSRDIDFLTDVHTPLSEVMTSDLVVGHEPVQLAEANELLRESKKGKLPIVNDNFELVALISRNDLKKNREFPLASKDSNKQLLVGAAVSTKPHDIERAKALQEAGADVLVVDSSQGDSIYQVDLVKRLKAAFPELQIIGGNVVTARQAKSLIDAGVDGLRIGMGSGSICTTQVVCAVGRAQATAVYHVCKYAREHGDVPCIADGGIQNSGHVMKALALGANAVMMGSMLAGTEEAPGEYYFHNGVRVKTYRGMGSLDAMRAGTRRTASPPARGLRSPEASPSTAASSGGASRASALSEASPSAKSEASRTSTSTGSAARYFAENQTIRVAQGVSGCVVDKGTVMQLIPYVIQGVKHGMQDIGARTLRDLHAQLVGGELRFDVRSGAAQREGDVHDLHSFERKLYA,seq_154c0db32e24035e,0.98,-0.00877392430750515,s^(-1),wildtype,SABIO, +fold1_WT_idx000441,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,441,1.1.1.1,Homo sapiens,benzyl alcohol,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MGTKNIGKGLTFEDILLVPNYSEVLPREVSLETKLTKNVSLKIPLISSAMDTVTEHLMAVGMARLGGIGIIHKNMDMESQVNEVLKVKNWISNLEKNESTPDQNLDKESTDGKDTKSNNNIDAYSNENLDNKGRLRVGAAIGVNEIERAKLLVEAGVDVIVLDSAHGHSLNIIRTLKEIKSKMNIDVIVGNVVTEEATKELIENGADGIKVGIGPGSICTTRIVAGVGVPQITAIEKCSSVASKFGIPIIADGGIRYSGDIGKALAVGASSVMIGSILAGTEESPGEKELIGDTVYKYYRGMGSVGAMKSGSGDRYFQEKRPENKMVPEGIEGRVKYKGEMEGVVYQLVGGLRSCMGYLGSASIEELWKKSSYVEITTSGLRESHVHDVEIVKEVMNYSK,seq_c26bb005b85cb7d1,2.95,0.46982201597816303,s^(-1),wildtype,SABIO, +fold1_WT_idx000443,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,443,1.1.1.1,Homo sapiens,benzyl alcohol,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MLRIAKEALTFDDVLLVPAHSTVLPNTADLSTQLTKTIRLNIPMLSAAMDTVTEARLAIALAQEGGIGFIHKNMSIERQAEEVRRVKKHESGVVTDPQTVLPTTTLREVKELTERNGFAGYPVVTEENELVGIITGRDVRFVTDLNQPVSVYMTPKERLVTVREGEAREVVLAKMHEKRVEKALVVDDEFHLIGMITVKDFQKAERKPNACKDEQGRLRVGAAVGAGAGNEERVDALVAAGVDVLLIDSSHGHSEGVLQRIRETRAKYPDLQIIGGNVATAAGARALAEAGCSAVKVGIGPGSICTTRIVTGVGVPQITAVADAVEALEGTGIPVIADGGIRFSGDIAKAIAAGASAVMVGSMLAGTEESPGEIELYQGRSYKSYRGMGSLGAMSKGSSDRYFQSDNAADKLVPEGIEGRVAYKGRLKEIIHQQMGGLRSCMGLTGCGTIDELRTKAEFVRISGAGIQESHVHDVTITKESPNYRLGS,seq_d984398802744365,13.0,1.1139433523068367,s^(-1),wildtype,SABIO, +fold1_WT_idx000458,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,458,1.1.1.1,Homo sapiens,methanol,C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY,seq_59b0effc886193ca,0.05833333,-1.2340832308501963,s^(-1),wildtype,SABIO, +fold1_MD_idx000460,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,460,1.1.1.1,Homo sapiens,ethanol,[Cu+2],MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGLTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVFHYPNQQRGAILWYHDHAHALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTTNEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDPHK,seq_a8ceb49f1eff687c,35.0,1.5440680443502757,s^(-1),wildtype,SABIO, +fold1_MD_idx000463,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,463,1.1.1.1,Homo sapiens,ethanol,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MKVIVLGSSHGGYEAVEELLNLHPDAEIQWYEKGDFISFLSCGMQLYLEGKVKDVNSVRYMTGEKMESRGVNVFSNTEITAIQPKEHQVTVKDLVSGEERVENYDKLIISPGAVPFELDIPGKDLDNIYLMRGRQWAIKLKQKTVDPEVNNVVVIGSGYIGIEAAEAFAKAGKKVTVIDILDRPLGVYLDKEFTDVLTEEMEANNITIATGETVERYEGDGRVQKIVTDKNAYDADLVVVAVGVRPNTAWLKGTLELHPNGLIKTDEYMRTSEPDVFAVGDATLIKYNPADTEVNIALATNAMKQGRFAVKNLEEPVKPFPGVQGSSGLAVFDYKFASTGINEVMAQKLGKETKAVTVVEDYLMDFNPDKQKAWFKLVYDPETTQILGAQLMSKADLTANINAISLAIQAKMTIEDLAYADFFFQPAFDKPWNIINTAALEAVKQER,seq_539bb995be8bf4fc,3.0,0.47712125471966244,s^(-1),wildtype,SABIO, +fold1_WT_idx000464,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,464,1.1.1.1,Homo sapiens,ethanol,C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY,seq_59b0effc886193ca,0.05333333,-1.2730012992071436,s^(-1),wildtype,SABIO, +fold1_WT_idx000467,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,467,1.1.1.1,Homo sapiens,ethanol,CC1(C)[C@H]2CC[C@]1(C)C(=O)C2=O,MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY,seq_59b0effc886193ca,1.15,0.06069784035361165,s^(-1),wildtype,SABIO, +fold1_WT_idx000473,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,473,1.1.1.1,Homo sapiens,ethanol,O=CC(O)CO,MASHLELNNGTKMPTLGLGTWKSPPGQVTEAVKVAIDMGYRHIDCAQVYQNEKEVGVALQEKLKEQVVKRQDLFIVSKLWCTFHDQSMVKGACQKTLSDLQLDYLDLYLIHWPTGFKPGPDYFPLDASGNVIPSDTDFVDTWTAMEQLVDEGLVKAIGVSNFNPLQIERILNKPGLKYKPAVNQIECHPYLTQEKLIEYCHCKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKEIAAKYNKTTAQVLIRFPIQRNLVVIPKSVTPARIAENFKVFDFELSNEDMATLLSYNRNWRVCALMSCAKHKDYPFHAEV,seq_9ebb190fc8ca57a6,1.29,0.11058971029924898,s^(-1),wildtype,SABIO, +fold1_WT_idx000475,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,475,1.1.1.1,Homo sapiens,ethanol,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF,seq_e2e2d86ad934a8ff,0.505,-0.2967086218813386,s^(-1),wildtype,SABIO, +fold1_MD_idx000475,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,475,1.1.1.1,Homo sapiens,ethanol,OO,MGFSPLISCSAMGALILSCLLLQASNSNAQLRPDFYFLTCPSVFNIIGDIIVDELRTDPRIAASLLRLHFHDCFVRGCDASILLDNSTSFRTEKDAAPNANSARGFGVIDRMKTSLERACPRTVSCADVLTIASQISVLLSGGPWWPVPLGRRDSVEAFFDLANTALPSPFFTLAQLKKAFADVGLNRPSDLVALSGGHTFGRAQCQFVTPRLYNFNGTNRPDPTLDPTYLVQLRALCPQNGNGTVLVNFDVVTPNTFDRQYYTNLRNGKGLIQSDQELFSTPGADTIPLVNLYSSNTFAFFGAFVDAMIRMGNLRPLTGTQGEIRQNCRVVNSRIRGMENDDGVVSSI,seq_d0058682ca43f634,18.9,1.276461804173244,s^(-1),wildtype,SABIO, +fold1_MD_idx000476,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,476,1.1.1.1,Homo sapiens,ethanol,N[C@@H](Cc1c[nH]c2ccc(F)cc12)C(=O)O,MPVDKNLRDLEPGIHTDLEGRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQAQTSELWLKLLAHELRAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVLETLTPSEYMGFRDVLGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAGQARLREVLEAPSLYEEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPVFERIYENTDRYWREYSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTGGSSGVGFLQQALALTFFPELFDVRTSVGVDNRPPQGSADAGKR,seq_a23dee1a3c4d0ae9,0.68,-0.16749108729376366,s^(-1),wildtype,SABIO, +fold1_MD_idx000479,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,479,1.1.1.1,Homo sapiens,ethanol,NC(Cc1c[nH]c2cc(F)ccc12)C(=O)O,MPVDKNLRDLEPGIHTDLEGRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQSQTSELWLKLLAHELRAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVLETLTPSEYMGFRDVLGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAGQARLREVLEAPSLYEEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPVFERIYENTDRYWREYSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTGGSSGVGFLQQALALTFFPELFDVRTSVGVDNRPPQGSADAGKR,seq_319cb8dfe459d798,3.8,0.5797835966168101,s^(-1),wildtype,SABIO, +fold1_MD_idx000480,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,480,1.1.1.1,Homo sapiens,ethanol,N[C@@H](Cc1c[nH]c2ccc(F)cc12)C(=O)O,MPVDKNLRDLEPGIHTDLEGRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQSQTSELWLKLLAHELRAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVLETLTPSEYMGFRDVLGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAGQARLREVLEAPSLYEEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPVFERIYENTDRYWREYSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTGGSSGVGFLQQALALTFFPELFDVRTSVGVDNRPPQGSADAGKR,seq_319cb8dfe459d798,0.8,-0.09691001300805639,s^(-1),wildtype,SABIO, +fold1_WT_idx000483,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,483,1.1.1.1,Homo sapiens,ethanol,O=C[C@H](O)CO,MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF,seq_e2e2d86ad934a8ff,1.275,0.10551018476997395,s^(-1),wildtype,SABIO, +fold1_MD_idx000491,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,491,1.1.1.1,Homo sapiens,1-octanol,Oc1ccccc1O,MKKGVLRPGHIQLRVLNLESALAHYRDLLGLIEVDRDDFGRVYLKAWTEVDKFSLVLREADEPGMDFMGFKVVDEDALRQLERDLMAYGCAVEQLPAGELNSCGRRVRFQAPSGHHFELYADKEYTGKWGVNEVNPEAWPRDLKGMAAVRFDHALMYGDELPATYDLFTKVLGFYLAEQVLDENGTRVAQFLSLSTKAHDVAFIHHPEKGRLHHVSFHLETWEDVLRAADLISMTDTSIDIGPTRHGLTHGKTIFFFDPSGNRNEVFCGGDYNYPDHKPVTWTTDQLGKAIFYHDRILNERFMTVLT,seq_dae59c05d13113d8,8.8,0.9444826721501687,s^(-1),wildtype,SABIO, +fold1_WT_idx000498,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,498,1.1.1.1,Homo sapiens,12-hydroxydodecanoic acid,O=CC=O,MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF,seq_e2e2d86ad934a8ff,2.566667,0.4093695268546965,s^(-1),wildtype,SABIO, +fold1_WT_idx000502,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,502,1.1.1.1,Homo sapiens,nadh,O=CC(=O)c1ccc(Cl)cc1,MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF,seq_e2e2d86ad934a8ff,0.75,-0.12493873660829995,s^(-1),wildtype,SABIO, +fold1_MD_idx000511,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,511,1.1.1.1,Drosophila lebanonensis,trans-4-methylcyclohexanol,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MYDHFNSPSIDILYDYGPFLKKCEMTGGIGSYSAGTPTPRVAIVGAGISGLVAATELLRAGVKDVVLYESRDRIGGRVWSQVFDQTRPRYIAEMGAMAFPPSATGLFHYLKKFGISTSTTFPDPGVVDTELHYRGKRYHWPAGKKPPELFRRVYEGWQSLLSEGYLLEGGSLVAPLDITAMLKSGRLEEAAIAWQGWLNVFRDCSFYNAIVCIFTGRHPPGGDRWARPEDFELFGSLGIGSGGFLPVFQAGFTEILRMVINGYQSDQRLIPDGISSLAARLADQSFDGKALRDRVCFSRVGRISREAEKIIIQTEAGEQRVFDRVIVTSSNRAMQMIHCLTDSESFLSRDVARAVRETHLTGSSKLFILTRTKFWIKNKLPTTIQSDGLVRGVYCLDYQPDEPEGHGVVLLSYTWEDDAQKMLAMPDKKTRCQVLVDDLAAIHPTFASYLLPVDGDYERYVLHHDWLTDPHSAGAFKLNYPGEDVYSQRLFFQPMTANSPNKDTGLYLAGCSCSFAGGWIEGAVQTALNSACAVLRSTGGQLSKGNPLDCINASYRY,seq_a84c14fdc7ce9eee,0.21,-0.6777807052660807,s^(-1),wildtype,SABIO, +fold1_MD_idx000515,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,515,1.1.1.1,Drosophila lebanonensis,2-butanol,NCCS(=O)(=O)O,MSERLSITPLGPYIGAQISGADLTRPLSDNQFEQLYHAVLRHQVVFLRDQAITPQQQRALAQRFGELHIHPVYPHAEGVDEIIVLDTHNDNPPDNDNWHTDVTFIETPPAGAILAAKELPSTGGDTLWTSGIAAYEALSVPFRQLLSGLRAEHDFRKSFPEYKYRKTEEEHQRWREAVAKNPPLLHPVVRTHPVSGKQALFVNEGFTTRIVDVSEKESEALLSFLFAHITKPEFQVRWRWQPNDIAIFDNRVTQHYANADYLPQRRIMHRATILGDKPFYRAG,seq_4a6f9342e6b1b7b1,4.55,0.6580113966571124,s^(-1),wildtype,SABIO, +fold1_MD_idx000516,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,516,1.1.1.1,Drosophila lebanonensis,2-pentanol,CCCCCS(=O)(=O)[O-],MSERLSITPLGPYIGAQISGADLTRPLSDNQFEQLYHAVLRHQVVFLRDQAITPQQQRALAQRFGELHIHPVYPHAEGVDEIIVLDTHNDNPPDNDNWHTDVTFIETPPAGAILAAKELPSTGGDTLWTSGIAAYEALSVPFRQLLSGLRAEHDFRKAFPEYKYRKTEEEHQRWREAVAKNPPLLHPVVRTHPVSGKQALFVNEGFTTRIVDVSEKESEALLSFLFAHITKPEFQVRWRWQPNDIAIWDNRVTQHYANADYLPQRRIMHRATILGDKPFYRAG,seq_ebb9d44427204c28,3.97,0.5987905067631151,s^(-1),wildtype,SABIO, +fold1_WT_idx000519,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,519,1.1.1.1,Drosophila lebanonensis,heptan-2-ol,CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C=O)C(C)(C)CCC1,MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF,seq_e2e2d86ad934a8ff,0.01166667,-1.9330530862852668,s^(-1),wildtype,SABIO, +fold1_MD_idx000524,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,524,1.1.1.1,Equus caballus,amp,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MGKKVAIIGAGVSGLASIRSCLEEGLEPTCFEKSNDIGGLWKFSDHAEEGRASIYKSVFSNSSKEMMCFPDFPFPDDFPNFMHNSKIQEYIIAFAKEKNLLKYIQFKTFVSSVNKHPDFATTGQWDVTTERDGKKESAVFDAVMVCSGHHVYLNLPKESFPGLNHFKGKCFHSRDYKEPGVFNGKRVLVVGLGNSGCDIATELSRTAEQVMISSRSGSWVMSRVWDNGYPWDMLLVTRFGTFLKNNLPTAISDWLYVKQMNARFKHENYGLMPLNGVLRKEPVFNDELPASILCGIVSVKPNVKEFTETSAIFEDGTIFEGIDCVIFATGYSFAYPFLDESIIKSRNNEIILFKGVFPPLLEKSTIAVIGFVQSLGAAIPTVDLQSRWAAQVIKGTCTLPSMEDMMNDINEKMEKKRKWFGKSETIQTDYIVYMDELSSFIGAKPNIPWLFLTDPKLAMEVYFGPCSPYQFRLVGPGQWPGARNAILTQWDRSLKPMQTRVVGRLQKPCFFFHWLKLFAIPILLIAVFLVLT,seq_c35a1f3125ae80dc,0.15,-0.8239087409443188,s^(-1),wildtype,SABIO, +fold1_MD_idx000529,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,529,1.1.1.1,Equus caballus,nad+,CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1,MGKKVAIIGAGVSGLASIRSCLEEGLEPTCFEKSNDIGGLWKFSDHAEEGRASIYKSVFSNSSKEMMCFPDFPFPDDFPNFMHNSKIQEYIIAFAKEKNLLKYIQFKTFVSSVNKHPDFATTGQWDVTTERDGKKESAVFDAVMVCSGHHVYPNLPKESFPGLNHFKGKCFHSRDYKEPGVFNGKRVLVVGLGNSGCDIATELSRTAEQVMISSRSGSWVMSRVWDNGYPWDMLLVTRFGTFLKNNLPTAISDWLYVKQMNARFKHENYGLMPLNGVLRKEPVFNDELPASILCGIVSVKPNVKEFTETSAIFEDGTIFEGIDCVIFATGYSFAYPFLDESIIKSRNNEIILFKGVFPPLLEKSTIAVIGFVQSLGAAIPTVDLQSRWAAQVIKGTCTLPSMEDMMNDINEKMEKNRKWFGKSETIQTDYIVYMDELSSFIGAKPNIPWLFLTDPKLAMEVYFGPCSPYQFRLVGPGQWPGARNAILTQWDRSLKPMQTRVVGRLQKPCFFFHWLKLFAIPILLIAVFLVLT,seq_b2c23525ddf525f8,1.14,0.05690485133647256,s^(-1),wildtype,SABIO, +fold1_WT_idx000546,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,546,1.1.1.1,Homo sapiens,1-pentanol,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MDSKHQCVKLNDGHFMPVLGFGTYAPPEVPRSKALEVTKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSTFHRPELVRPALENSLKKAQLDYVDLYLIHSPMSLKPGEELSPTDENGKVIFDIVDLCTTWEAMEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNRSKLLDFCKSKDIVLVAYSALGSQRDKRWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTAEDMKAIDGLDRNLHYFNSDSFASHPNYPYSDEY,seq_b2bd51a004a23e53,0.00173333335,-2.7611179069089546,s^(-1),wildtype,SABIO, +fold1_MD_idx000554,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,554,1.1.1.1,Homo sapiens,"1,6-hexanediol",Clc1cccc2[nH]ccc12,MLASGMLLVALLVCLTVMVLMSVWQQRKSKGKLPPGPTPLPFIGNYLQLNTEQMYNSLMKISERYGPVFTIHLGPRRVVVLCGHDAVREALVDQAEEFSGRGEQATFDWVFKGYGVVFSNGERAKQLRRFSIATLRDFGVGKRGIEERIQEEAGFLIDALRGTGGANIDPTFFLSRTVSNVISSIVFGDRFDYKDKEFLSLLRMMLGIFQFTSTSTGQLYEMFSSVMKHLPGPQQQAFQCLQGLEDFIAKKVEHNQRTLDPNSPRDFIDSFLIRMQEEEKNPNTEFYLKNLVMTTLQLFIGGTETVSTTLRYGFLLLMKHPEVEAKVHEEIDRVIGKNRQPKFEDRAKMPYMEAVIHEIQRFGDVVPMSLARRVKKDTKFRDFFLPKGTEVYPMLGSVLRDPSFFSNPQDFNPQHFLNEKGQFKKSDAFVPFSIGKRNCFGEGLARMELFLFFTTVMQNFRLKSSQSPKDIDVSPKHVGFATIPRNYTMSFLPR,seq_48f7bf681f3d8c4d,0.2333333,-0.6320232767474789,s^(-1),wildtype,SABIO, +fold1_WT_idx000565,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,565,1.1.1.1,Moraxella sp.,nadh,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,METYAVFGNPIAHSKSPFIHQQFAQQLNIEHPYGRVLAPINDFINTLNAFFSAGGKGANVTVPFKEEAFARADELTERAALAGAVNTLMRLEDGRLLGDNTDGVGLLSDLERLSFIRPGLRILLIGAGGASRGVLLPLLSLDCAVTITNRTVSRAEELAKLFAHTGSIQALSMDELEGHEFDLIINATSSGISGDIPAIPSSLIHPGIYCYDMFYQKGKTPFLAWCEQRGSKRNADGLGMLVAQAAHAFLLWHGVLPDVEPVIKQLQEELSA,seq_ee87ce10dfde5b3b,236.6667,2.3741371551676456,s^(-1),wildtype,SABIO, +fold1_MD_idx000578,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,578,1.1.1.10,Rattus norvegicus,nadp+,C=C(C)[C@@H]1CC=C2CCC[C@@H](C)[C@@]2(C)C1,MQFFSLVSIFLFLSFLFLLRKWKNSNSQSKKLPPGPWKIPILGSMLHMIGGEPHHVLRDLAKKYGPLMHLQLGEISAVVVTSRDMAKEVLKTHDVVFASRPKIVAMDIICYNQSDIAFSPYGDHWRQMRKICVMELLNAKNVRSFSSIRRDEVVRLIDSIRSDSSSGELVNFTQRIIWFASSMTCRSAFGQVLKGQDIFAKKIREVIGLAEGFDVVDIFPTYKFLHVLSGMKRKLLNAHLKVDAIVEDVINEHKKNLAAGKSNGALGGEDLIDVLLRLMNDTSLQFPITNDNIKAVIVDMFAAGTETSSTTTVWAMAEMMKNPSVFTKAQAEVREAFRDKVSFDENDVEELKYLKLVIKETLRLHPPCPLLVPRECREDTDINGYTIPAKTKVMVNVWALGRDPKYWDDAESFKPERFEQCSVDFFGNNFEFLPFGGGRRICPGMSFGLANLYLPLAQLLYHFDWKLPTGIMPRDLDLTELSGITIARKGGLYLNATPYQPSRE,seq_f8a27c625c9d7c19,0.278,-0.5559552040819237,s^(-1),wildtype,SABIO, +fold1_WT_idx000579,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,579,1.1.1.10,Rattus norvegicus,nadp+,CC(=O)C(=O)[O-],VLVGSGMIGGVMATLIVQKNLGDVVMFDIVKNMPYGKALDTSHMNVMAYSNCKVTGSNSYEDLKGADVVIVTAGFTKVPGKSDKEWNRDDLLPLNNKIMIEIGGHVKNYCPNAFIIVVTNPVDVMVQLLHKHSGVPKNKIVGLGGVLDTSRLKYYISQKLNVCPRDVNALIVAAHGNKMVPLKRYITVGGIPLQEFINNKKITDAELDAIFDRTVNTALEIVNLHASPYVAPAAAIIEMAESYIKDLKKVLICSTLLEGQYGHSDIFGGTPLVLGANGVEQVIELQLNSEEKKKFDEAI,seq_bc2aad92fa799b4e,125.0,2.0969100130080562,s^(-1),wildtype,SABIO, +fold1_WT_idx000580,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,580,1.1.1.10,Mus musculus,dimethylglyoxal,CC(=O)Oc1c(-c2c(C)cc3c(C(C)C)c(O)c(O)c(C#N)c3c2OC(C)=O)c(C)cc2c(C(C)C)c(O)c(O)c(C#N)c12,VLVGSGMIGGVMATLIVQKNLGDVVMFDVVKNMPQGKALDTSHSNVMAYSNCKVTGSNSYDDLKGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNLCPNAFIIVVTNPVDVMVQLLFEHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNALIVGAHGNKMVLLKRYITVGGIPLQEFINNKKITDEEVEGIFDRTVNTALEIVNLLASPYVAPAAAIIEMAESYLKDIKKVLVCSTLLEGQYGHSNIFGGTPLVIGGTGVEQVIELQLNAEEKTKFDEAV,seq_2a8cf2231821c4a6,126.6667,2.102662456185154,s^(-1),wildtype,SABIO, +fold1_MD_idx000584,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,584,1.1.1.10,Cavia porcellus,"2,3-pentanedione",C=C(C)[C@@H]1CC=C2CCC[C@@H](C)[C@@]2(C)C1,MQFFSLVSIFLFLSFLFLLRKWKNSNSQSKKLPPGPWKLPLLGSMLHMVGGLPHHVLRDLAKKYGPLMHLQLGEVSAVVVTSPDMAKEVLKTHDIAFASRPKLLAPEIVCYNRSDIAFCPYGDYWRQMRKICVLEVLSAKNVRSFSSIRRDEVLRLVNFVRSSTSEPVNFTERLFLFTSSMTCRSAFGKVFKEQETFIQLIKEVIGLAGGFDVADIFPSLKFLHVLTGMEGKIMKAHHKVDAIVEDVINEHKKNLAMGKTNGALGGEDLIDVLLRLMNDGGLQFPITNDNIKAIIFDMFAAGTETSSSTLVWAMVQMMRNPTILAKAQAEVREAFKGKETFDENDVEELKYLKLVIKETLRLHPPVPLLVPRECREETEINGYTIPVKTKVMVNVWALGRDPKYWDDADNFKPERFEQCSVDFIGNNFEYLPFGGGRRICPGISFGLANVYLPLAQLLYHFDWKLPTGMEPKDLDLTELIGVTIARKSDLMLVATPYQPSRE,seq_c17762e8b7ef103b,0.7,-0.15490195998574322,s^(-1),wildtype,SABIO, +fold1_WT_idx000587,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,587,1.1.1.10,Mesocricetus auratus,"2,3-hexanedione",N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MAPKAKIVLVGSGMIGGVMATLIVQKNLGDVVLFDIVKNMPHGKALDTSHTNVMAYSNCKVSGSNTYDDLAGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKKNCPNAFIIVVTNPVDVMVQLLHQHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNAHIVGAHGNKMVLLKRYITVGGIPLQEFINNKLISDAELEAIFDRTVNTALEIVNLHASPYVAPAAAIIEMAESYLKDLKKVLICSTLLEGQYGHSDIFGGTPVVLGANGVEQVIELQLNSEEKAKFDEAIAETKRMKALA,seq_dee04a943621a3e6,148.3333,2.1712386586669927,s^(-1),wildtype,SABIO, +fold1_MD_idx000591,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,591,1.1.1.10,Rattus norvegicus,"3,4-hexanedione",N[C@@H](Cc1ccccc1)C(=O)O,MAAVVLENGVLSRKLSDFGQETSYIEDNSNQNGAISLIFSLKEEVGALAKVLRLFEENDINLTHIESRPSRLNKDEYEFFTYLDKRTKPVLGSIIKSLRNDIGATVHELSRDKEKNTVPWFPRTIQELDRFANQILSYGAELDADHPGFKDPVYRARRKQFADIAYNYRHGQPIPRVEYTEEEKQTWGTVFRTLKALYKTHACYEHNHIFPLLEKYCGFREDNIPQLEDVSQFLQTCTGFRLRPVAGLLSSRDFLGGLAFRVFHCTQYIRHGSKPMYTPEPDICHELLGHVPLFSDRSFAQFSQEIGLASLGAPDEYIEKLATIYWFTVEFGLCKEGDSIKAYGAGLLSSFGELQYCLSDKPKLLPLELEKTACQEYSDTEFQPLYYVAESFSDAKEKVRTFAATIPRPFSVRYDPYTQRVEVLDNTQQLKILADSINSEVGILCNALQKIKS,seq_750fd9d0f970b62e,0.633,-0.1985962899826449,s^(-1),wildtype,SABIO, +fold1_MD_idx000596,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,596,1.1.1.10,Homo sapiens,"1-phenyl-1,2-propanedione",N[C@@H](Cc1ccccc1)C(=O)O,MPTPSAPSPQPKGFRRAVSEQDAKQAEAVTSPRFIGRRQSLIEDARKEREAAAAAAAAAVASSEPGNPLEAVVFEERDGNAVLNLLFSLRGTKPSSLSRAVKVFETFEAKIHHLETRPAQRPLAGSPHLEYFVRFEVPSGDLAALLSSVRRVSDDVRSAREDKVPWFPRKVSELDKCHHLVTKFDPDLDLDHPGFSDQVYRQRRKLIAEIAFQYKHGEPIPHVEYTAEEIATWKEVYVTLKGLYATHACREHLEGFQLLERYCGYREDSIPQLEDVSRFLKERTGFQLRPVAGLLSARDFLASLAFRVFQCTQYIRHASSPMHSPEPDCCHELLGHVPMLADRTFAQFSQDIGLASLGASDEEIEKLSTVFWFTVEFGLCKQNGELKAYGAGLLSSYGELLHSLSEEPEVRAFDPDTAAVQPYQDQTYQPVYFVSESFNDAKDKLRNYASRIQRPFSVKFDPYTLAIDVLDSPHTIQRSLEGVQDELHTLAHALSAIS,seq_ba9dc9851eb0d88a,1.433333,0.1563470998611956,s^(-1),wildtype,SABIO, +fold1_MD_idx000597,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,597,1.1.1.10,Mesocricetus auratus,propioin,N[C@@H](Cc1ccc(O)cc1)C(=O)O,MPTPSAPSPQPKGFRRAVSEQDAKQAEAVTSPRFIGRRQSLIEDARKEREAAAAAAAAAVASSEPGNPLEAVVFEERDGNAVLNLLFSLRGTKPSSLSRAVKVFETFEAKIHHLETRPAQRPLAGSPHLEYFVRFEVPSGDLAALLSSVRRVSDDVRSAREDKVPWFPRKVSELDKCHHLVTKFDPDLDLDHPGFSDQVYRQRRKLIAEIAFQYKHGEPIPHVEYTAEEIATWKEVYVTLKGLYATHACREHLEGFQLLERYCGYREDSIPQLEDVSRFLKERTGFQLRPVAGLLSARDFLASLAFRVFHCTQYIRHASSPMHSPEPDCCHELLGHVPMLADRTFAQFSQDIGLASLGASDEEIEKLSTVYWFTVEFGLCKQNGELKAYGAGLLSSYGELLHSLSEEPEVRAFDPDTAAVQPYQDQTYQPVYFVSESFNDAKDKLRNYASRIQRPFSVKFDPYTLAIDVLDSPHTIQRSLEGVQDELHTLAHALSAIS,seq_686a42d7076aaecb,2.133333,0.3290586514057066,s^(-1),wildtype,SABIO, +fold1_MD_idx000599,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,599,1.1.1.10,Mus musculus,acetoin,N[C@@H](Cc1ccc(O)cc1)C(=O)O,MAAVVLENGVLSRKLSDFGQETSYIEDNSNQNGAISLIFSLKEEVGALAKVLRLFEENDINLTHIESRPSRLNKDEYEFFTYLDKRTKPVLGSIIKSLRNDIGATVHELSRDKEKNTVPWFPRTIQELDRFANQILSYGAELDADHPGFKDPVYRARRKQFADIAYNYRHGQPIPRVEYTEEEKQTWGTVFRTLKALYKTHACYEHNHIFPLLEKYCGFREDNIPQLEDVSQFLQTCTGFRLRPVAGLLSSRDFLGGLAFRVFQCTQYIRHGSKPMHTPEPDICHELLGHVPLFSDRSFAQFSQEIGLASLGAPDEYIEKLATIYWFTVEFGLCKEGDSIKAYGAGLLSSFGELQYCLSDKPKLLPLELEKTACQEYSDTEFQPLYYVAESFSDAKEKVRTFAATIPRPFSVRYDPYTQRVEVLDNTQQLKILADSINSEVGILCNALQKIKS,seq_036201d2018746a0,0.0305,-1.5157001606532141,s^(-1),wildtype,SABIO, +fold1_WT_idx000602,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,602,1.1.1.10,Rattus norvegicus,acetoin,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MKNNGGARVVVIGAGFVGASYVFALMNQGIADEIVLIDANESKAIGDAMDFNHGKVFAPKPVDIWHGDYDDCRDADLVVICAGANQKPGETRLDLVDKNIAIFRSIVESVMASGFQGLFLVATNPVDILTYATWKFSGLPHERVIGSGTILDTARFRFLLGEYFSVAPQNVHAYIIGEHGDTELPVWSQAYIGVMPIRKLVESKGEEAQKDLERIFVNVRDAAYQIIEKKGATYYGIAMGLARVTRAILHNENAILTVSAYLDGLYGERDVYIGVPAVINRNGIREVIEIELNDDEKNRFHHSAATLKSVLARAFTR,seq_887bac72978c3dab,22.75,1.3569814009931311,s^(-1),wildtype,SABIO, +fold1_WT_idx000614,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,614,1.1.1.10,Rattus norvegicus,nadh,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MKVFNKKVAIIGTGFVGTSIAYSMINQGIANELILVDIDKAKSEGEAIDLLDGVSWGQENVNVWAGDYQDCQDADIVVITAGANQKPGQSRLDLVSINAEIMKTIVNNIMKSGFDGILVIASNPVDVLTYVAWQASGLPVSRVIGTGTTLDTTRFRKELSQRLAIDPRNVHGYIIGEHGDSEVAVWSHTMIGTKPILEIVDTTERLTSDDLPIISDKVKNTAYEIIDRKQATYYGIGMSTARIVKAILNNEQAILPVSAYLDGQYGQQDVFTGIPAVVGNQGVTDIIELNLNAAEKELFQKSVTQLKQVMASLQPNA,seq_5e4dc3cd0b8baf57,0.91,-0.040958607678906384,s^(-1),wildtype,SABIO, +fold1_MD_idx000622,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,622,1.1.1.10,Cavia porcellus,dihydroxyacetone,CCCCCC(/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)OO,MSRQSISLRFPLLLLLLSPSPVFSADPGAPAPVNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPEIWTWLRTTLRPSPSFIHFLLTHGRWLWDFVNATFIRDTLMRLVLTVRSNLIPSPPTYNIAHDYISWESFSNVSYYTRILPSVPRDCPTPMDTKGKKQLPDAEFLSRRFLLRRKFIPDPQSTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDNLERQYQLRLFKDGKLKYQMLNGEVYPPSVEEAPVLMHYPRGIPPQSQMAVGQEVFGALPGLMLYATIWLREHNRVCDLLKAEHPTWGDEQLFQTARLILIGETIKIVIEEYVQQLSGYFLQLKFDPELLFGAQFQYRNRIAMEFNQLYHWHPLMPDSFRVGPQDYSYEQFLANTSMLVDYGVEALVDAFSRQPAGRIGGGRNIDHHILHVAVDVIKESRVLRLQPFNEYRKRFGMKPYTSFQELTGEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEMGAPFSLKGLLGNPICSPEYWKASTFGGEVGFNLVKTATLKKLVCLNTKTCPYVSFHVPDPRQEDRPGVERPPTEL,seq_fda890009aa00dae,480.0,2.681241237375587,s^(-1),wildtype,SABIO, +fold1_WT_idx000622,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,622,1.1.1.10,Cavia porcellus,dihydroxyacetone,CC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MTGTVSRRKKIAMIGSGMIGGTMGYLCVLRELADVVLFDVVTGMPEGKALDDSQATSIADTNVSVTSANQYEKIAGSDVVIITAGLTKVPGKSDKEWSRNDLLPFNAKIIREVAQGVKKYCPLAFVIVVTNPLDCMVKCFHEASGLPKNMVCGMANVLDSARFRRFIADQLEISPRDIQATVIGTHGDHMLPLARYVTVSGFPLREFIKKGKMTEAKLAEIVERTKKAGGEIVRLLGQGSAYYAPALSAITMAQAFLKDEKRVLPCSVYCQGEYGLHDMFIGLPAVIGGGGIEQVIELELTHEEQECFRKSVDDVVELNKSLAALG,seq_d6f7a0b08fc2a3d9,566.6667,2.753327692205345,s^(-1),wildtype,SABIO, +fold1_WT_idx000624,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,624,1.1.1.10,Rattus norvegicus,glyceraldehyde,O=C([O-])C(=O)CO,MAPKAKIVLVGSGMIGGVMATLIVQKNLGDVVLFDIVKNMPHGKALDTSHTNVMAYSNCKVSGSNTYDDLAGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKKNCPNAFIIVVTNPVDVMVQLLHQHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNAHIVGAHGNKMVLLKRYITVGGIPLQEFINNKLISDAELEAIFDRTVNTALEIVNLHASPYVAPAAAIIEMAESYLKDLKKVLICSTLLEGQYGHSDIFGGTPVVLGANGVEQVIELQLNSEEKAKFDEAIAETKRMKALA,seq_dee04a943621a3e6,45.0,1.6532125137753437,s^(-1),wildtype,SABIO, +fold1_WT_idx000629,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,629,1.1.1.10,Cavia porcellus,l-erythrulose,C[C@H](O)C(=O)[O-],MATLKEKLIAPVAEEEATVPNNKITVVGVGQVGMACAISILGKSLADELALVDVLEDKLKGEMMDLQHGSLFLQTPKIVADKDYSVTANSKIVVVTAGVRQQEGESRLNLVQRNVNVFKFIIPQIVKYSPDCIIIVVSNPVDILTYVTWKLSGLPKHRVIGSGCNLDSARFRYLMAEKLGIHPSSCHGWILGEHGDSSVAVWSGVNVAGVSLQELNPEMGTDNDSENWKEVHKMVVESAYEVIKLKGYTNWAIGLSVADLIESMLKNLSRIHPVSTMVKGMYGIENEVFLSLPCILNARGLTSVINQKLKDDEVAQLKKSADTLWDIQKDLKDL,seq_ba6763e9f8d23bbf,50.0,1.6989700043360187,s^(-1),wildtype,SABIO, +fold1_MD_idx000631,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,631,1.1.1.10,Mus musculus,d-erythrose,COc1ccccc1O,MSRQSISLRFPLLLLLLSPSPVFSADPGAPAPVNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPEIWTWLRTTLRPSPSFIHFLLTHGRWLWDFVNATFIRDTLMRLVLTVRSNLIPSPPTYNIAHDYISWESFSNVSYYTRILPSVPRDCPTPMDTKGKKQLPDAEFLSRRFLLRRKFIPDPQSTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDNLERQYQLRLFKDGKLKYQMLNGEVYPPSVEEAPVLMHYPRGIPPQSQMAVGQEVFGLLPGLMLYATIWLREHNRVCDLLKAEHPTWGDEQLFQTARLILIGETIKIVIEEYVQQLSGYFLQLKFDPELLFGAQFQYRNRIAMEFNQLYHWHPLMPDSFRVGPQDYSYEQFLANTSMLVDYGVEALVDAFSRQPAGRIGGGRNIDHHILHVAVDVIKESRVLRLQPFNEYRKRFGMKPYTSFQELTGEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEMGAPFSLKGLLGNPICSPEYWKASTFGGEVGFNLVKTATLKKLVCLNTKTCPYVSFHVPDPRQEDRPGVERPPTEL,seq_b4d78790bd5d5898,180.0,2.255272505103306,s^(-1),wildtype,SABIO, +fold1_WT_idx000637,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,637,1.1.1.10,Mus musculus,d-threose,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MTKIFAYAIREDEKPFLKEWEDAHKDVEVEYTDKLLTPETVALAKGADGVVVYQQLDYTAETLQALADNGITKMSLRNVGVDNIDMAKAKELGFQITNVPVYSPNAIAEHAAIQAARILRQDKAMDEKVARHDLRWAPTIGREVRDQVVGVIGTGHIGQVFMQIMEGFGAKVIAYDIFRNPELEKKGYYVDSLDDLYKQADVISLHVPDVPANVHMINDESIAKMKQDVVIVNVSRGPLVDTDAVIRGLDSGKIFGYAMDVYEGEVGIFNEDWEGKEFPDARLADLIARPNVLVTPHTAFYTTHAVRNMVVKAFDNNLELVEGKEAETPVKVG,seq_9e6226e2d4addfd6,720.0,2.8573324964312685,s^(-1),wildtype,SABIO, +fold1_WT_idx000638,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,638,1.1.1.10,Rattus norvegicus,d-threose,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MKIIAYAVRDDERPFFDTWMKENPDVEVKLVPELLTEDNVDLAKGFDGADVYQQKDYTAEVLNKLADEGVKNISLRNVGVDNLDVPTVKARGLNISNVPAYSPNAIAELSVTQLMQLLRQTPLFNKKLAKQDFRWAPDIAKELNTMTVGVIGTGRIGRAAIDIFKGFGAKVIGYDVYRNAELEKEGMYVDTLDELYAQADVITLHVPALKDNYHMLNADAFSKMKDGAYILNFARGTLIDSEDLIKALDSGKVAGAALDTYEYETKIFNKDLEGQTIDDKVFMNLFNRDNVLITPHTAFYTETAVHNMVHVSMNSNKQFIETGKADTQVKFD,seq_14d85c7f6dddf899,2300.0,3.361727836017593,s^(-1),wildtype,SABIO, +fold1_WT_idx000644,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,644,1.1.1.10,Rattus norvegicus,l-threose,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MTKVFAYAIRKDEEPFLNEWKEAHKDIDVDYTDKLLTPETAKLAKGADGVVVYQQLDYTADTLQALADAGVTKMSLRNVGVDNIDMDKAKELGFQITNVPVYSPNAIAEHAAIQAARVLRQDKRMDEKMAKRDLRWAPTIGREVRDQVVGVVGTGHIGQVFMRIMEGFGAKVIAYDIFKNPELEKKGYYVDSLDDLYKQADVISLHVPDVPANVHMINDKSIAEMKDGVVIVNCSRGRLVDTDAVIRGLDSGKIFGFVMDTYEDEVGVFNKDWEGKEFPDKRLADLIDRPNVLVTPHTAFYTTHAVRNMVVKAFNNNLKLINGEKPDSPVALNKNKF,seq_9b2db7df90abad82,250.0,2.3979400086720375,s^(-1),wildtype,SABIO, +fold1_MD_idx000646,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,646,1.1.1.10,Cavia porcellus,l-threose,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MKNVGFIGWRGMVGSVLMQRMVEERDFDAIRPVFFSTSDLGQAAPSFGGTTGTLQDAFDLEALKALDIIVTCQGGDYTNEIYPKLRESGWQGYWIDAASSLRMKDDAIIILDPVNQDVITDGLNNGIRTFVGGNCTVSLMLMSLGGLFANDLVDWVSVATYQAASGGGARHMRELLTQMGHLYGHVADELATPSSAILDIERKVTTLTRSGELPVDNFGVPLAGSLIPWIDKQLDNGQSREEWKGQAETNKILNTSSVIPVDGLCVRVGALRCHSQAFTIKLKKDVSIPTVEELLAAHNPWAKVVPNDREITMRELTPAAVTGTLTTPVGRLRKLNMGPEFLSAFTVGDQLLWGAAEPLRRMLRQLA,seq_9f7bb865f693ae93,19.0,1.2787536009528289,s^(-1),wildtype,SABIO, +fold1_WT_idx000649,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,649,1.1.1.10,Mus musculus,d-ribulose,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MDVTAKYELIGLMAYPIRHSLSPEMQNKALEKAGLPFTYMAFEVDNDSFPGAIEGLKALKMRGTGVSMPNKQLACEYVDELTPAAKLVGAINTIVNDDGYLRGYNTDGTGHIRAIKESGFDIKGKTMVLLGAGGASTAIGAQGAIEGLKEIKLFNRRDEFFDKALAFAQRVNENTDCVVTVTDLADQQAFAEALASADILTNGTKVGMKPLENESLVNDISLLHPGLLVTECVYNPHMTKLLQQAQQAGCKTIDGYGMLLWQGAEQFTLWTGKDFPLEYVKQVMGFGA,seq_a5f65f831ba2bad5,0.05,-1.3010299956639813,s^(-1),wildtype,SABIO, +fold1_MD_idx000655,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,655,1.1.1.10,Rattus norvegicus,d-xylulose,O=P(=O)[O-],MLPKLVITHRVHDEILQLLAPHCELMTNQTDSTLTREEILRRCRDAQAMMAFMPDRVDADFLQACPELRVVGCALKGFDNFDVDACTARGVWLTFVPDLLTVPTAELAIGLAVGLGRHLRAADAFVRSGEFQGWQPQFYGTGLDNATVGILGMGAIGLAMADRLQGWGATLQYHERKALDTQTEQRLGLRQVACSELFASSDFILLALPLNADTQHLVNAELLALVRPGALLVNPCRGSVVDEAAVLAALERGQLGGYAADVFEMEDWARADRPRLIDPALLAHPNTLFTPHIGSAVRAVRLEIERCAAQNIIQVLAGARPINAANRLPKAEPAAC,seq_d5ef3b30f3ca938b,2.18,0.33845649360460484,s^(-1),wildtype,SABIO, +fold1_WT_idx000655,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,655,1.1.1.10,Rattus norvegicus,d-xylulose,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MNRWGLIGASTIAREWVIGAIRATGGEVVSMMSTSAERGAAYATENGIGKSVTSVEELVGDPDVDAVYVSTTNELHREQTLAAIRAGKHVLCEKPLAMTLEDAREMVVAAREAGVVLGTNHHLRNAAAHRAMRDAIAEGRIGRPIAARVFHAVYLPPHLQGWRLERPEAGGGVILDITVHDADTLRFVLNDDPAEAVAISHSAGMGKEGVEDGVMGGVRFQSGVIAQFHDAFTTKFAETGFEVHGTEGSLIGRNVMTQKPVGTVTLRNAEGESQLPLDPANLYETALAAFHSAIEGHGQPSATGEDGVWSLATGLAVVKAAATGQAAEIETGL,seq_c0bbb080a3ffc717,251.35,2.400278889564094,s^(-1),wildtype,SABIO, +fold1_MD_idx000680,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,680,1.1.1.10,Homo sapiens,nadp+,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MDLSAASHRIPLSDGNSIPIIGLGTYSEPKSTPKGACATSVKVAIDTGYRHIDGAYIYQNEHEVGEAIREKIAEGKVRREDIFYCGKLWATNHVPEMVRPTLERTLRVLQLDYVDLYIIEVPMAFKPGDEIYPRDENGKWLYHKSNLCATWEAMEACKDAGLVKSLGVSNFNRRQLELILNKPGLKHKPVSNQVECHPYFTQPKLLKFCQQHDIVITAYSPLGTSRNPIWVNVSSPPLLKDALLNSLGKRYNKTAAQIVLRFNIQRGVVVIPKSFNLERIKENFQIFDFSLTEEEMKDIEALNKNVRFFELLMWRDHPEYPFHDEY,seq_e71bfc541e250692,0.0425,-1.3716110699496884,s^(-1),wildtype,BRENDA, +fold1_MD_idx000684,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,684,1.1.1.10,Homo sapiens,xylitol,C/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MNKISQRLLFLFLHFYTIVCFIQNNTQKTFHNVLHNEQIRGKEKAFYRKEKRENIFIGNKMKHLNNMNNTHNNNHYMEKEEQDASNIYKIKEENKNEDICFIAGIGDTNGYGWGIAKELSKRNVKIIFGIWPPVYNIFMKNYKNGKFDNDMIIDKDKKMNILDMLPFDASFDTANDIDEETKNNKRYNMLQNYTIEDVANLIHQKYGKINMLVHSLADAKEVQKDLLNTSRKGYLDALSKSSYSLISLCKYFVNIMKPQSSIISLTYHASQKVVPGYGGGMSSAKAALESDTRVLAYHLGRNYNIRINTISAGPLKSRAATAINKLNNTYENNTNQNKNRNSHDVHNIMNNSGEKEEKKNSASQNYTFIDYAIEYSEKYAPLRQKLLSTDIGSVASFLLSRESRAITGQTIYVDNGLNIMFLPDDIYRNENE,seq_b0104d733b792b98,1.5,0.17609125905568124,s^(-1),wildtype,BRENDA, +fold1_MD_idx000687,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,687,1.1.1.10,Homo sapiens,nad+,C/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MNKISQRLLFLFLHFYTIVCFIQNNTQKTFHNVLHNEQIRGKEKAFYRKEKRENIFIGNKMKHLNNMNNTHNNNHYMEKEEQDASNIYKIKEENKNEDICFIAGIGDTNGYGWGIAKELSKRNVKIIFGIWPPVYNIFMKNYKNGKFDNDMIIDKDKKMNILDMLPFDASFDTANDIDEETKNNKRYNMLQNYTIEDVANLIHQKYGKINMLVHSLANAKEVQKDLLNTSRKGYLDALSKSSYSLISLCKYFVNIMKPQSSIISLTYHASQKVVPGYGGGMSSAKAALESDTRVLAYHLGRNYNIRINTISAGPLKSRAATAINKLNNTYENNTNQNKNRNSHDVHNIMNNSGEKEEKKNSASQNYTIIDYAIEYSEKYAPLRQKLLSTDIGSVASFLLSRESRAITGQTIYVDNGLNIMFLPDDIYRNENE,seq_f547fadbdbec68db,1.05,0.021189299069938092,s^(-1),wildtype,SABIO, +fold1_WT_idx000690,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,690,1.1.1.10,Trichoderma reesei,nadp+,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAHVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY,seq_d446e9e7dd34dcb0,0.004666667,-2.330993188020391,s^(-1),wildtype,SABIO, +fold1_WT_idx000692,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,692,1.1.1.10,Caenorhabditis elegans,l-erythrulose,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEATKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAVEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY,seq_66391f85e632a78f,0.02916667,-1.535113152063697,s^(-1),wildtype,SABIO, +fold1_MD_idx000693,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,693,1.1.1.10,Caenorhabditis elegans,d-erythrose,O=C([O-])/C=C/C(=O)[O-],ADNLAEFHVQNQECDSCHTPDGELSNDSLTYENTQCVSCHGTLEEVAETTKHEHYNAHASHFPGEVACTSCHSAHEKSMVYCDSCHSFDFNMPYAKKWQRDEPTIAELAKDKSERQAALASAPHDTVDVVVVGSGGAGFSAAISATDSGAKVILIEKEPVIGGNAKLAAGGMNAAWTDQQKAKKITDSPELMFEDTMKGGQNINDPALVKVLSSHSKDSVDWMTAMGADLTDVGMMGGASVNRAHRPTGGAGVGAHVVQVLYDNAVKRNIDLRMNTRGIEVLKDDKGTVKGILVKGMYKGYYWVKADAVILATGGFAKNNERVAKLDPSLKGFISTNQPGAVGDGLDVAENAGGALKDMQYIQAHPTLSVKGGVMVTEAVRGNGAILVNREGKRFVNEITTRDKASAAILAQTGKSAYLIFDDSVRKSLSKIDKYIGLGVAPTADSLVKLGKMEGIDGKALTETVARYNSLVSSGKDTDFERPNLPRALNEGNYYAIEVTPGVHYTMGGVMIDTKAEVMNAKKQVIPGLYGAGEVTGGVHGANRLGGNAISDIITFGRLAGEEAAKYSKKN,seq_f18d535562c2a12b,377.0,2.576341350205793,s^(-1),wildtype,SABIO, +fold1_WT_idx000696,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,696,1.1.1.10,Caenorhabditis elegans,l-ribulose,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MNSPQNVSTKKVTVTGAAGQISYSLLWRIANGEVFGTDTPVELKLLEIPQALGGAEGVAMELLDSAFPLLRNITITADANEAFDGANAAFLVGAKPRGKGEERADLLANNGKIFGPQGKAINDNAADDIRVLVVGNPANTNALIASAAAPDVPASRFNAMMRLDHNRAISQLATKLGRGSAEFNNIVVWGNHSATQFPDITYATVGGEKVTDLVDHDWYVEEFIPRVANRGAEIIEVRGKSSAASAASSAIDHMRDWVQGTEAWSSAAIPSTGAYGIPEGIFVGLPTVSRNGEWEIVEGLEISDFQRARIDANAQELQAEREAVRDLL,seq_76d71add26187636,110.0,2.041392685158225,s^(-1),wildtype,SABIO, +fold1_WT_idx000697,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,697,1.1.1.10,Caenorhabditis elegans,"1,4-dibromo-2,3-butanedione",O=C([O-])C[C@H](O)C(=O)[O-],MNSPQNVSTKKVTVTGAAGQISYSLLWRIANGEVFGTDTPVELKLLEIPQALGGAEGVAMELLDSAFPLLRNITITADANEAFDGANAAFLVGAKPRGKGEERADLLANNGKIFGPQGKAINDNAADDIRVLVVGNPANTNALIASAAAPDVPASRFNAMMRLDHNRAISQLATKLGRGSAEFNNIVVWGNHSATQFPDITYATVGGEKVTDLVDHDWYVEEFIPRVANRGAEIIEVRGKSSAASAASSAIDHMRDWVQGTEAWSSAAIPSTGAYGIPEGIFVGLPTVSRNGEWEIVEGLEISDFQRARIDANAQELQAEREAVRDLL,seq_76d71add26187636,140.0,2.146128035678238,s^(-1),wildtype,SABIO, +fold1_WT_idx000703,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,703,1.1.1.105,Homo sapiens,retinol,O=C([O-])C[C@H](O)C(=O)[O-],MFATRQAFNLFQKRAFSASARQSSKVAILGAAGGIGQPLSLLMKLNPRVTELALYDIRGGPGVAADLSHINTNSTVTGYQPTPEGLRDALKGSEIVLIPAGVPRKRGMTRDDLFNTNASIVRDLAKAAADACPNANILVISNPVNSTVPIVAEVFKSKGVYNPKRLFGVTTLDVVRASRFISEVKNTDPANEEVTVVGGHSGVTIVPLISQSNHPDIEGETRDKLVNRIQFGGDEGVKAKDGAGSAALSMAFAGARSPSLCSSGQGVKGVVKPSFVDSPLYKDQGIDFFASRVELGPNGAEKVLPVGKVSPYEEKLLEAAFADLKKNIQKGIDFVKNNP,seq_956eb5c4513a75d1,3135.0,3.496237545166735,s^(-1),wildtype,SABIO, +fold1_WT_idx000723,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,723,1.1.1.133,Salmonella typhimurium,nadh,OC1OC[C@H](O)[C@H](O)[C@H]1O,MSDQVSLGVVGIGKIARDQHLPAIDAEPGFKLTACASRHAEVTGVRNYRDLRALLAAERELDAVSLCAPPQVRYAQARAALEAGKHVMLEKPPGATLGEVAVLEALARERGLTLFATWHSRCASAVEPAREWLATRAIRAVQVRWKEDVRRWHPGQQWIWEPGGLGVFDPGINALSIVTRILPRELVLREATLIVPSDVQTPIAAELDCADTDGVPVRAEFDWRHGPVEQWEIAVDTADGVLAISRGGAQLSIAGEPVELGPEREYPALYAHFHALIARGESDVDVRPLRLVADAFLFGRRVQTDAFGR,seq_2c923696c9813207,33.3,1.5224442335063197,s^(-1),wildtype,SABIO, +fold1_WT_idx000725,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,725,1.1.1.14,Ovis aries,nad+,OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@H]1O,MSDQVSLGVVGIGKIARDQHLPAIDAEPGFKLTACASRHAEVTGVRNYRDLRALLAAERELDAVSLCAPPQVRYAQARAALEAGKHVMLEKPPGATLGEVAVLEALARERGLTLFATWHSRCASAVEPAREWLATRAIRAVQVRWKEDVRRWHPGQQWIWEPGGLGVFDPGINALSIVTRILPRELVLREATLIVPSDVQTPIAAELDCADTDGVPVRAEFDWRHGPVEQWEIAVDTADGVLAISRGGAQLSIAGEPVELGPEREYPALYAHFHALIARGESDVDVRPLRLVADAFLFGRRVQTDAFGR,seq_2c923696c9813207,5.3675,0.7297720531082863,s^(-1),wildtype,SABIO, +fold1_MD_idx000726,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,726,1.1.1.14,Ovis aries,nad+,CSCC[C@H](N)C(=O)O,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTATDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGVIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,seq_deb8d40e06a85bef,1.0,0.0,s^(-1),wildtype,SABIO, +fold1_MD_idx000737,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,737,1.1.1.14,Bos taurus,quercetin,N[C@@H](Cc1ccccc1)C(=O)O,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFILGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,seq_73815d95de62bee0,8.5,0.9294189257142927,s^(-1),wildtype,SABIO, +fold1_MD_idx000738,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,738,1.1.1.14,Bos taurus,nad+,N[C@@H](Cc1ccc(O)cc1)C(=O)O,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFIAGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,seq_d62dc4a35feeb660,31.0,1.4913616938342726,s^(-1),wildtype,SABIO, +fold1_MD_idx000743,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,743,1.1.1.14,Bos taurus,d-mannitol,CC(C)C[C@H](N)C(=O)O,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFIVGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,seq_3191dc3f91aa65f0,0.84,-0.07572071393811836,s^(-1),wildtype,SABIO, +fold1_MD_idx000748,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,748,1.1.1.14,Ovis aries,d-allitol,CSCC[C@H](N)C(=O)O,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFIAGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,seq_d62dc4a35feeb660,3.1,0.4913616938342727,s^(-1),wildtype,SABIO, +fold1_WT_idx000751,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,751,1.1.1.14,Ovis aries,d-altritol,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MGSTPTDLPGEDVADNRSGVGGGISDVYGEDSATLDQLVTPWVTSVASGYTLMRDPRYNKGLAFTDKERDAHYLTGLLPPVILSQDVQERKVMHNLRQYTVPLQRYMALMDLQERNERLFYKLLIDNVEELLPVVYTPTVGEACQKYGSIFRKPQGLYISLNEKGKILEVLKNWPQRGIQVIVVTDGERILGLGDLGCQGMGIPVGKLSLYTALGGIRPSACLPITIDVGTNNEKLLNDEFYIGLKQRRATGQEYAEFLHEFMCAVKQNYGEKVLVQFEDFANHNAFDLLSKYSDSHLVFNDDIQGTASVVLAGLIAAQKVLGKKLADHTFLFLGAGEAGTGIAELIALKISKETGAPITETRKKIWLVDSKGLIVSSRKESLQHFKQPWAHEHKPVKDLIGAVNAIKPTVLIGTSGVGQTFTKEVVEAMATNNEKPLILALSNPTSQAECTAEQAYTWTKGRAIFGSGSPFDPVVYDGKTYLPGQANNCYIFPGLGLGLIMSGAIRVRDDMLLAASEALAAQVTEEHYANGLIYPPFSNIREISANIAACVAAKTYDLGLASNLPRAKDLVKFAESSMYSPVYRNYR,seq_73f040dfc56d9d45,324.1,2.5106790310322102,s^(-1),wildtype,SABIO, +fold1_MD_idx000755,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,755,1.1.1.14,Ovis aries,d-mannitol,CCC(C)C(=O)C(=O)[O-],MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFILGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,seq_73815d95de62bee0,13.0,1.1139433523068367,s^(-1),wildtype,SABIO, +fold1_WT_idx000766,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,766,1.1.1.14,Ovis aries,1-(4-hydroxyphenyl)-2-aminoethanol,O=C(CO)[C@H](O)[C@H](O)CO,MNKNKNIGIILAGGVGSRMGLGYPKQFSKIAGKTALEHTLAIFQEHKEIDEIIIVSERTSYRRIEDIVSKLDFSKVNRIIFGGKERSDSTLSAITALQDEPENTKLIIHDAVRPLLATEIISECIAKLDKYNAVDVAIPAVDTIVHVNNDTQEIIKIPKRAEYYQGQTPQAFKLGTLKKAYDIYTQGGIEGTCDCSIVLKTLPEERVGIVSGSETNIKLTRPVDLFIADKLFQSRSHFSLRNITSIDRLYDMKDQVLVVIGGSYGIGAHIIDIAKKFGIKTYSLSRSNGVDVGDVKSIEKAFAEIYAKEHKIDHIVNTAAVLNHKTLVSMSYEEILTSINVNYTGMINAVITAYPYLKQTHGSFLGFTSSSYTRGRPFYAIYSSAKAAVVNLTQAISEEWLPDNIKINCVNPERTKTPMRTKAFGIEPEGTLLDAKTVAFASLVVLASRETGNIIDVVLKDEEYITNILADLYK,seq_b37c7f4a7f658702,3.6,0.5563025007672873,s^(-1),wildtype,SABIO, +fold1_MD_idx000771,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,771,1.1.1.141,Homo sapiens,prostaglandin e2,N[C@@H](Cc1ccc(O)cc1)C(=O)O,MSLVEKTSIIKDFTLFEKMSEHEQVVFCNDPATGLRAIIAIHDTTLGPALGGCRMQPYNSVEEALEDALRLSKGMTYKCAASDVDFGGGKAVIIGDPQKDKSPELFRAFGQFVDSLGGRFYTGTDMGTNMEDFIHAMKETNCINGVPEAYGGGGDSSIPTAMGVLYGIKATNKMLFGKDDLGGVTYAIQGLGKVGYKVAEGLLEEGAHLFVTDINEQTLEAIQEKAKTTSGSVTVVASDEIYSQEADVFVPCAFGGVVNDETMKQFKVKAIAGSANNQLLTEDHGRHLADKGILYAPDYIVNSGGLIQVADELYEVNKERVLAKTKHIYDAILEVYQQAELDQITTMEAANRMCEQRMAARGRRNSFFTSSVKPKWDIRN,seq_5f80aaa75e5afd79,57.0,1.7558748556724915,s^(-1),wildtype,SABIO, +fold1_WT_idx000776,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,776,1.1.1.145,Homo sapiens,nad+,O=C(O)CC(C(=O)O)C(O)C(=O)O,MALKVATVAGSAAKAVLGPALLCRPWEVLGAHEVPSRNIFSEQTIPPSAKYGGRHTVTMIPGDGIGPELMLHVKSVFRHACVPVDFEEVHVSSNADEEDIRNAIMAIRRNRVALKGNIETNHNLPPSHKSRNNILRTSLDLYANVIHCKSLPGVVTRHKDIDILIVRENTEGEYSSLEHESVAGVVESLKIITKAKSLRIAEYAFKLAQESGRKKVTAVHKANIMKLGDGLFLQCCREVAARYPQITFENMIVDNTTMQLVSRPQQFDVMVMPNLYGNIVNNVCAGLVGGPGLVAGANYGHVYAVFETATRNTGKSIANKNIANPTATLLASCMMLDHLKLHSYATSIRKAVLASMDNENMHTPDIGGQGTTSEAIQDVIRHIRVINGRAVEA,seq_090df17f30f342b7,26.7,1.4265112613645752,s^(-1),wildtype,BRENDA, +fold1_MD_idx000783,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,783,1.1.1.146,Cavia porcellus,nadph,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MDQTCSLESFLNHVQKRDPHQTEFAQAVREVMTTLWPFLEQNPRYRHMSLLERLVEPERVIQFRVVWLDDKNQVQVNRAWRVQFNSAIGPYKGGMRFHPSVNLSILKFLGFEQTFKNALTTLPMGGGKGGSDFDPKGKSEGEVMRFCQALMTELYRHLGPDTDVPAGDIGVGGREVGFMAGMMRKLSNNSSCVFTGKGLSFGGSLIRPEATGYGLVYFTEAMLKRHGLGFEGMRVAVSGSGNVAQYAIEKAMAFGARVVTASDSSGTVVDESGFTPEKLARLCEIQASRDGRVADYAREFGLTYLEGQQPWSVPVDIALPCATQNELDVDAARVLIANGVKAVAEGANMPTTIEATDLFLEAGVLFAPGKAANAGGVATSGLEMAQNAARLSWKAEKVDARLHHIMLDIHHACVEYGGDNKHTNYVQGANIAGFVKVADAMLAQGVI,seq_56c6040b7bba430e,326.6667,2.514104865288594,s^(-1),wildtype,SABIO, +fold1_WT_idx000784,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,784,1.1.1.146,Cavia porcellus,nadph,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MGKHIRILKNQYLQFMSKRCIQSKAAFNICGKINVENPIVELDGDEMTRIIWKDIKEKLILPYVNLKIKYFDLSIENRDKTNDQVTIEAAEEIKKTSVGIKCATITPDAARVKEFNLKEMWKSPNGTIRNILDGTVFRTPILIKNIPKLVPNWKKPIVIGRHAYADQYKQKSLKIEKSGKFEIVFTPDDNSQVLRETVFHFKSPGVCLGMYNTEESIRNFALSCFQYALDLKMPVYMSTKSTILKIYDGLFKDIFDEIYEKQFKKSFEQHNLWYEHKLIDDMVAQVLKSEGGFLWACKNYDGDIQSDAVAQGYGSLGLMSSVLLCPDGVTCVSEAAHGTVTRHYRAYQKGEKTSTNPIASIFAWTKGLEHRAKLDKNDNLKQFCYALEKACIETVEDGLMSKDLAGCIKGIKNVTEKDYIFTQDLINAINEKLKLKILQNQSKNDPQATSYKLKNDNWNFYAPQEHST,seq_76db4f847c9862ac,138.0,2.1398790864012365,s^(-1),wildtype,SABIO, +fold1_WT_idx000789,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,789,1.1.1.149,Homo sapiens,nadph,O=C(O)CCC(=O)C(=O)O,MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGRHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL,seq_44507388c11bef43,4.9,0.6901960800285137,s^(-1),wildtype,SABIO, +fold1_MD_idx000795,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,795,1.1.1.149,Homo sapiens,nadp+,CC(C)[C@H](N)C(=O)O,MTDVTGAPADVLHTLFHSDQGGHEQVVLCQDRASGLKAVIALHSTALGPALGGTRFYPYANEAEAVADALNLARGMSYKNAMAGLEHGGGKAVIIGDPEQIKSEELLLAYGRFVASLGGRYVTACDVGTYVADMDVVARECRWTTGRSPENGGAGDSSVLTSFGVYQGMRAAAQHLWGDPTLRDRTVGIAGVGKVGHHLVEHLLAEGAHVVVTDVRKDVVRSLTERHPSVVAVADTDALIRVENLDIYAPSALGGALNDETVPVLTAKVVCGAANNQLAHPGVEKDLADRGILYAPDYVVNAGGVIQVADELHGFDFDRCKAKAAKIYDTTLAIFARAKEDGIPPAAAADRIAEQRMAEARARR,seq_661ac7a557dea01a,6.09,0.7846172926328754,s^(-1),wildtype,SABIO, +fold1_MD_idx000798,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,798,1.1.1.149,Homo sapiens,nadph,O=O,MKRHYEAVVIGGGIIGSAIAYYLAKENKNTALFESGTMGGRTTSAAAGMLGAHAECEERDAFFDFAMHSQRLYKGLGEELYALSGVDIRQHNGGMFKLAFSEEDVLQLRQMDDLDSVSWYSKEEVLEKEPYASGDIFGASFIQDDVHVEPYFVCKAYVKAAKMLGAEIFEHTPVLHVERDGEALFIKTPSGDVWANHVVVASGVWSGMFFKQLGLNNAFLPVKGECLSVWNDDIPLTKTLYHDFCYIVPRKSGRLVVGATMKPGDWSETPDLGGLESVMKKAKTMLPAIQNMKVDRFWAGLRPGTKDGKPYIGRHPEDSRILFAAGHFRNGILLAPATGALISDLIMNKEVNQDWLHAFRIDRKEAVQI,seq_1af8885998b3af7f,0.78,-0.10790539730951958,s^(-1),wildtype,SABIO, +fold1_WT_idx000803,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,803,1.1.1.149,Homo sapiens,20alpha-hydroxy-4-pregnen-3-one,O=C(O)CC(C(=O)O)C(O)C(=O)O,MSMLSRRLFSTSRLAAFSKIKVKQPVVELDGDEMTRIIWDKIKKKLILPYLDVDLKYYDLSVESRDATSDKITQDAAEAIKKYGVGIKCATITPDEARVKEFNLHKMWKSPNGTIRNILGGTVFREPIVIPRIPRLVPRWEKPIIIGRHAHGDQYKATDTLIPGPGSLELVYKPSDPTTAQPQTLKVYDYKGSGVAMAMYNTDESIEGFAHSSFKLAIDKKLNLFLSTKNTILKKYDGRFKDIFQEVYEAQYKSKFEQLGIHYEHRLIDDMVAQMIKSKGGFIMALKNYDGDVQSDIVAQGFGSLGLMTSILVTPDGKTFESEAAHGTVTRHYRKYQKGEETSTNSIASIFAWSRGLLKRGELDNTPALCKFANILESATLNTVQQDGIMTKDLALACGNNERSAYVTTEEFLDAVEKRLQKEIKSIE,seq_b7e955b362d0ef1e,26.3,1.4199557484897578,s^(-1),wildtype,SABIO, +fold1_MD_idx000813,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,813,1.1.1.153,Rattus norvegicus,sepiapterin,CSCC[C@@H](N)C(=O)O,MRVVVIGAGVIGLSTALCIHERYHSVLQPLDVKVYADRFTPFTTTDVAAGLWQPYTSEPSNPQEANWNQQTFNYLLSHIGSPNAANMGLTPVSGYNLFREAVPDPYWKDMVLGFRKLTPRELDMFPDYRYGWFNTSLILEGRKYLQWLTERLTERGVKFFLRKVESFEEVARGGADVIINCTGVWAGVLQPDPLLQPGRGQIIKVDAPWLKNFIITHDLERGIFNSPYIIPGLQAVTLGGTFQVGNWNEINNIQDHNTIWEGCCRLEPTLKDAKIVGEYTGFRPVRPQVRLEREQLRFGSSNTEVIHNYGHGGYGLTIHWGCALEVAKLFGKVLEERNLLTMPPSHL,seq_e0894cd72da164e7,92.0,1.9637878273455553,s^(-1),wildtype,SABIO, +fold1_MD_idx000821,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,821,1.1.1.153,Rattus norvegicus,nadph,C[C@@H](N)C(=O)O,MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTRDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL,seq_d20e07b867aecbab,10.5,1.021189299069938,s^(-1),wildtype,SABIO, +fold1_WT_idx000822,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,822,1.1.1.156,Trichoderma reesei,l-glyceraldehyde,O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MAQADIALIGLAVMGQNLILNMNDHGFVVCAFNRTVSKVDDFLANEAKGTKVLGAHSLEEMVSKLKKPRRIILLVKAGQAVDNFIEKLVPLLDIGDIIIDGGNSEYRDTMRRCRDLKDKGILFVGSGVSGGEDGARYGPSLMPGGNKEAWPHIKAIFQGIAAKVGTGEPCCDWVGDDGAGHFVKMVHNGIEYGDMQLICEAYHLMKDVLGLGHKEMAKAFEEWNKTELDSFLIEITASILKFQDADGKHLLPKIRDSAGQKGTGKWTAISALEYGVPVTLIGEAVFARCLSSLKDERIQASKKLKGPQNIPFEGDKKSFLEDIRKALYASKIISYAQGFMLLRQAATEFGWTLNYGGIALMWRGGCIIRSVFLGKIKDAFDRNPGLQNLLLDDFFKSAVENCQDSWRRAISTGVQAGIPMPCFTTALSFYDGYRHAMLPANLIQAQRDYFGAHTYELLAKPGQFIHTNWTGHGGSVSSSSYNA,seq_34cf0b2e9f223357,21.0,1.3222192947339193,s^(-1),wildtype,SABIO, +fold1_WT_idx000823,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,823,1.1.1.156,Trichoderma reesei,nadph,O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MAQADIALIGLAVMGQNLILNMNDHGFVVCAFNRTVSKVDDFLANEAKGTKVVGAQSLKEMVSKLKKPRRIILLVKAGQAVDDFIEKLVPLLDTGDIIIDGGNSEYRDTTRRCRDLKAKGILFVGSGVSGGEEGARYGPSLMPGGNKEAWPHIKTIFQGIAAKVGTGEPCCDWVGDEGAGHFVKMVHNGIEYGDMQLICEAYHLMKDVLGMAQDEMAQAFEDWNKTELDSFLIEITANILKFQDTDGKHLLPKIRDSAGQKGTGKWTAISALEYGVPVTLIGEAVFARCLSSLKDERIQASKKLKGPQKFQFDGDKKSFLEDIRKALYASKIISYAQGFMLLRQAATEFGWTLNYGGIALMWRGGCIIRSVFLGKIKDAFDRNPELQNLLLDDFFKSAVENCQDSWRRAVSTGVQAGIPMPCFTTALSFYDGYRHEMLPASLIQAQRDYFGAHTYELLAKPGQFIHTNWTGHGGTVSSSSYNA,seq_4a06ce8022e67569,47.15,1.6734816970733473,s^(-1),wildtype,SABIO, +fold1_MD_idx000824,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,824,1.1.1.156,Trichoderma reesei,dimethylglyoxal,C[C@@H](N)C(=O)O,MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTFGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL,seq_eda42b06cdea5f27,125.0,2.0969100130080562,s^(-1),wildtype,SABIO, +fold1_WT_idx000825,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,825,1.1.1.156,Trichoderma reesei,nadp+,O=C(O)C[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MAQADIALIGLAVMGQNLILNMNDHGFVVCAFNRTVSKVDDFLANEAKGTKVLGAHSLEEMVSKLKKPRRIILLVKAGQAVDNFIEKLVPLLDIGDIIIDGGNSEYRDTMRRCRDLKDKGILFVGSGVSGGEDGARYGPSLMPGGNKEAWPHIKAIFQGIAAKVGTGEPCCDWVGDDGAGHFVKMVHNGIEYGDMQLICEAYHLMKDVLGLGHKEMAKAFEEWNKTELDSFLIEITASILKFQDADGKHLLPKIRDSAGQKGTGKWTAISALEYGVPVTLIGEAVFARCLSSLKDERIQASKKLKGPQNIPFEGDKKSFLEDIRKALYASKIISYAQGFMLLRQAATEFGWTLNYGGIALMWRGGCIIRSVFLGKIKDAFDRNPGLQNLLLDDFFKSAVENCQDSWRRAISTGVQAGIPMPCFTTALSFYDGYRHAMLPANLIQAQRDYFGAHTYELLAKPGQFIHTNWTGHGGSVSSSSYNA,seq_34cf0b2e9f223357,1.12,0.04921802267018165,s^(-1),wildtype,SABIO, +fold1_WT_idx000827,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,827,1.1.1.17,Aspergillus fumigatus,nad+,O=C(O)C[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MSMDVGVVGLGVMGANLALNIAEKGFKVAVFNRTYSKSEEFMKANASAPFAGNLKAFETMEAFAASLKKPRKALILVQAGAATDSTTEQLKKVFEKGDILVDTGNAHFKDQGRRAQQLEAAGLRFLGMGISGGEEGARKGPAFFPGGTLSVWEEIRPIVEAAAAKADDGRPCVTMNGSGGAGSCVKMYHNSGEYAILQIWGEVFDILRAMGLNNDEVAAVLEDWKSKNFLKSYMLDISIAAARAKDKDGSYLTEHVMDRIGSKGTGLWSAQEALEIGVPAPSLNMAVVSRQFTMYKTERQANASNAPGITQSPGYTLKNKSPSGPEIKQLYDSVCIAIISCYAQMFQCLREMDKVHNFGLNLPATIATFRAGCILQGYLLKPMTEAFEKNPNISNLMCAFQTEIRAGLQNYRDMVALITSKLEVSIPVLSASLNYVTAMFTPTLKYGQLVSLQRDVFGRHGYERVDKDGRESFQWPELQ,seq_974a7fee076eaab2,0.29,-0.5376020021010439,s^(-1),wildtype,SABIO, +fold1_MD_idx000827,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,827,1.1.1.17,Aspergillus fumigatus,nad+,NCCc1c[nH]c2ccc(O)cc12,MTDLEKPNLAGHMFDVGLIGGGISGLAAAKLLSEYKINVLVLEARDRVGGRTYTVRNEHVKWVDVGGAYVGPTQNRILRLSKELGIETYKVNVNERLVQYVKGKTYPFRGAFPPVWNPLAYLDYNNLWRTMDEMGKEIPVDAPWQARHAQEWDKMTMKDLIDKICWTKTAREFAYLFVNINVTSEPHEVSALWFLWYVRQCGGTARIFSVTNGGQERKFVGGSGQVSEQIMGLLGDKVKLSSPVTYIDQTDDNIIVETLNHEHYECKYVISAIPPILTAKIHFKPELPPERNQLIQRLPMGAVIKCMVYYKEAFWKKKDYCGCMIIEDEEAPIAITLDDTKPDGSLPAIMGFILARKADRQAKLHKDIRKRKICELYAKVLGSQEALYPVHYEEKNWCEEQFSGGCYTAYFPPGIMTQYGRVIRQPVGRIYFAGTETATQWSGYMEGAVEAGERAAREVLNALGKVAKKDIWVEEPESKDVPAIEITHTFLERNLPSVPGLLKITGVSTSVALLCFVLYKIKKLPC,seq_627dfe9c89c3347c,5e-06,-5.301029995663981,s^(-1),wildtype,SABIO, +fold1_MD_idx000830,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,830,1.1.1.179,Sus scrofa,d-xylose,NCCc1ccccc1,MTDLEKPNLAGHMFDVGLIGGGISGLAAAKLLSEYKINVLVLEARDRVGGRTYTVRNEHVKWVDVGGAYVGPTQNRILRLSKELGIETYKVNVNERLVQYVKGKTYPFRGAFPPVWNPLAYLDYNNLWRTMDEMGKEIPVDAPWQARHAQEWDKMTMKDLIDKICWTKTAREFAYLFVNINVTSEPHEVSALWFLWYVRQCGGTARIFSVTNGGQERKFVGGSGQVSEQIMGLLGDKVKLSSPVTYIDQTDDNIIVETLNHEHYECKYVISAIPPILTAKIHFKPELPPERNQLIQRLPMGAVIKCMVYYKEAFWKKKDYCGCMIIEDEEAPIAITLDDTKPDGSLPAIMGFILARKADRQAKLHKDIRKRKICELYAKVLGSQEALYPVHYEEKNWCEEQYSGGCFTAYFPPGIMTQYGRVIRQPVGRIYFAGTETATQWSGYMEGAVEAGERAAREVLNALGKVAKKDIWVEEPESKDVPAIEITHTFLERNLPSVPGLLKITGVSTSVALLCFVLYKIKKLPC,seq_6bc75aa33c6a31ed,1.1667e-06,-5.9330408021328775,s^(-1),wildtype,SABIO, +fold1_MD_idx000831,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,831,1.1.1.179,Sus scrofa,nadp+,NCCc1ccc(O)cc1,MTDLEKPNLAGHMFDVGLIGGGISGLAAAKLLSEYKINVLVLEARDRVGGRTYTVRNEHVKWVDVGGAYVGPTQNRILRLSKELGIETYKVNVNERLVQYVKGKTYPFRGAFPPVWNPLAYLDYNNLWRTMDEMGKEIPVDAPWQARHAQEWDKMTMKDLIDKICWTKTAREFAYLFVNINVTSEPHEVSALWFLWYVRQCGGTARIFSVTNGGQERKFVGGSGQVSEQIMGLLGDKVKLSSPVTYIDQTDDNIIVETLNHEHYECKYVISAIPPILTAKIHFKPELPPERNQLIQRLPMGAVIKCMVYYKEAFWKKKDYCGCMIIEDEEAPIAITLDDTKPDGSLPAIMGFILARKADRQAKLHKDIRKRKICELYAKVLGSQEALYPVHYEEKNWCEEQASGGCYTAYFPPGIMTQYGRVIRQPVGRIYFAGTETATQWSGYMEGAVEAGERAAREVLNALGKVAKKDIWVEEPESKDVPAIEITHTFLERNLPSVPGLLKITGVSTSVALLCFVLYKIKKLPC,seq_d5faca06bb64386a,3.333e-07,-6.47716468633947,s^(-1),wildtype,SABIO, +fold1_WT_idx000844,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,844,1.1.1.179,Trichoderma reesei,d-ribose,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSEGPVKFEKNTVISVFGASGDLAKKKTFPALFGLFREGYLDPSTKIFGYARSKLSMEEDLKSRVLPHLKKPHGEADDSKVEQFFKMVSYISGNYDTDEGFDELRTQIEKFEKSANVDVPHRLFYLALPPSVFLTVAKQIKSRVYAENGITRVIVEKPFGHDLASARELQKNLGPLFKEEELYRIDHYLGKELVKNLLVLRFGNQFLNASWNRDNIQSVQISFKERFGTEGRGGYFDSIGIIRDVMQNHLLQIMTLLTMERPVSFDPESIRDEKVKVLKAVAPIDTDDVLLGQYGKSEDGSKPAYVDDDTVDKDSKCVTFAAMTFNIENERWEGVPIMMRAGKALNESKVEIRLQYKAVASGVFKDIPNNELVIRVQPDAAVYLKFNAKTPGLSNATQVTDLNLTYASRYQDFWIPEAYEVLIRDALLGDHSNFVRDDELDISWGIFTPLLKHIERPDGPTPEIYPYGSRGPKGLKEYMQKHKYVMPEKHPYAWPVTKPEDTKDN,seq_11f0f1251947c82f,202.4,2.3062105081677617,s^(-1),wildtype,SABIO, +fold1_WT_idx000856,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,856,1.1.1.184,Homo sapiens,nadph,CC(=O)C(C)=O,MDPKYQRVELNDGHFMPVLGFGTYAPPEVPRNRAVEVTKLAIEAGFRHIDSAYLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCTFFQPQMVQPALESSLKKLQLDYVDLYLLHFPMALKPGETPLPKDENGKVIFDTVDLSATWEVMEKCKDAGLAKSIGVSNFNCRQLEMILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSKDIVLVAHSALGTQRHKLWVDPNSPVLLEDPVLCALAKKHKQTPALIALRYQLQRGVVVLAKSYNEQRIRENIQVFEFQLTSEDMKVLDGLNRNYRYVVMDFLMDHPDYPFSDEY,seq_112e3348a1c0407a,0.06666667,-1.1760912373409578,s^(-1),wildtype,SABIO, +fold1_MD_idx000861,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,861,1.1.1.184,Homo sapiens,nadph,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPGRKSIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNSHSYCFEILERR,seq_d92660ec9e0a6e56,4.77,0.6785183790401139,s^(-1),wildtype,SABIO, +fold1_MD_idx000863,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,863,1.1.1.184,Homo sapiens,nadph,N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2,MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPGRKNIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNAHSYCFEILERR,seq_7554da2b38e2179d,4.8,0.6812412373755872,s^(-1),wildtype,SABIO, +fold1_WT_idx000863,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,863,1.1.1.184,Homo sapiens,nadph,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSSKLHCVKLNDGHFIPALGFGTYKPKEVPKSKSLEAAHLAIDVGYRHIDTASAYQVEEEIGQAIQSKIKAGVVKREDMFITTKLWCSCFRTEMVRPALEKSLKNLQLDYVDLFLIHYPVPIKSSVDESPLDEKGKFLLDTVDFCDTWEMLEKCKDAGLVKSIGVSNFNHKQLERLLNKPGLKYKPVCNQVECHLYLNQSKLLDYCKSKDIVLVAYGALGTQRYKEWVDQNSPVLLDDPILCDVAKKNKRSPALIALRYLFQRGVVPLAQSFKENEMRENLQVFEFQLSPEDMKTLDGLNKNFRYLSAEFLADHPEYPFSEEY,seq_7387819660421880,0.75,-0.12493873660829995,s^(-1),wildtype,SABIO, +fold1_MD_idx000867,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,867,1.1.1.184,Homo sapiens,nadph,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPGRKNIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNTHSYCFEILERR,seq_fefa46e9f5bc3d11,8.22,0.9148718175400504,s^(-1),wildtype,SABIO, +fold1_MD_idx000876,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,876,1.1.1.184,Homo sapiens,nadph,N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2,MNQQKSLTLIVALTTSYGIGRSNSLPWKLKKEISYFQRVTSFVPTFDSFESMNVVLMGRKTWESIPLQFRPLKGRINVVITRNESLDLGNGIHSAKSLDHALELLYRTYGSESSVQINRIFVIGGAQLYKAAMDHPKLDRIMATIIYKDIHCDVFFPLKFRDKEWSSVWKKEKHSDLESWVGTKVPHGKINEDGFDYEFEMWTRDL,seq_2533c9bcd75da2f9,37.0,1.568201724066995,s^(-1),wildtype,SABIO, +fold1_MD_idx000880,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,880,1.1.1.184,Homo sapiens,nadph,CN(C)CC(=O)O,MASTPRIVIIGAGIVGTNLADELVTRGWNNITVLDQGPLNMPGGSTSHAPGLVFQTNPSKTMASFAKYTVEKLLSLTEDGVSCFNQVGGLEVATTETRLADLKRKLGYAAAWGIEGRLLSPAECQELYPLLDGENILGGLHVPSDGLASAARAVQLLIKRTESAGVTYRGSTTVTGIEQSGGRVTGVQTADGVIPADIVVSCAGFWGAKIGAMIGMAVPLLPLAQQYVKTTPVPAQQGRNDQPNGARLPILRHQDQDLYYREHGDRYGIGSYAHRPMPVDVDTLGAYAPETVSEHHMPSRLDFTLEDFLPAWEATKQLLPALADSEIEDGFNGIFSFTPDGGPLLGESKELDGFYVAEAVWVTHSAGVAKAMAELLTTGRSETDLGECDITRFEDVQLTPEYVSETSQQNFVEIYDVLHPLQPRLSPRNLRVSPFHARHKELGAFFLEAGGWERPYWFEANAALLKEMPAEWLPPARDAWSGMFSSPIAAAEAWKTRTAVAMYDMTPLKRLEVSGPGALKLLQELTTADLAKKPGAVTYTLLLDHAGGVRSDITVARLSEDTFQLGANGNIDTAYFERAARHQTQSGSATDWVQVRDTTGGTCCIGLWGPLARDLVSKVSDDDFTNDGLKYFRAKNVVIGGIPVTAMRLSYVGELGWELYTSADNGQRLWDALWQAGQPFGVIAAGRAAFSSLRLEKGYRSWGTDMTTEHDPFEAGLGFAVKMAKESFIGKGALEGRTEEASARRLRCLTIDDGRSIVLGKEPVFYKEQAVGYVTSAAYGYTVAKPIAYSYLPGTVSVGDSVDIEYFGRRITATVTEDPLYDPKMTRLRG,seq_cff35a90e412e507,13.6,1.1335389083702174,s^(-1),wildtype,SABIO, +fold1_WT_idx000887,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,887,1.1.1.184,Homo sapiens,nadph,C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12,MNSKQQTVRLSDGHFIPVLGFGTYAPREVPKSKALEATKIAIDAGFRHIDSAAVYQNEKEVGLAIRSKIADGTVKREDIFYTSKVWCTFNHPERVQVCLEQSLKQLQLEYVDLYLIHFPMALKPEEDLKAKDENEKLLFDVVDICDTWKAMEKCKDAGLAKSIGVSNFNRRQLEKILNKPGLKHRPVCNQVECHPYLNQRKLLDFCKSKDIVLVAYSALGSHRETRCVDKSLPVLLADPVLCAIAKKYNWTPALIALRYQLERGVVVLAKSFTEKRIKENMQVFEFQLTSEDMKVLDGLNKNIRYMSGSRFQGHPDFPFLDEY,seq_9beffca0770cef69,0.13,-0.8860566476931633,s^(-1),wildtype,SABIO, +fold1_MD_idx000887,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,887,1.1.1.184,Homo sapiens,nadph,[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+3],STPAITLENPDIKYPLRLIDKEVVNHDTRRFRFALPSPEHILGLPVGQEIYLSARIDGNLVIRPYTPVSSDDDKGFVDLVIKVYFKDTHPKFPAGGKMSQYLESMKIGDTIEFRGPNGLLVYQGKGKFAIRPDKKSSPVIKTVKSVGMIAGGTGITPMLQVIRAIMKDPDDHTVCHLLFANQTEKDILLRPELEELRNEHSARFKLWYTVDRAPEAWDYSQGFVNEEMIRDHLPPPEEEPLVLMCGPPPMIQYACLPNLERVGHPKERCFAF,seq_80288fc9ed1c9769,93.5,1.9708116108725178,s^(-1),wildtype,SABIO, +fold1_MD_idx000891,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,891,1.1.1.184,Homo sapiens,nadph,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,STPAITLENPDIKYPLRLIDKEVVNHDTRRFRFALPSPEHILGLPVGQHIYLSARIDGNLVIAPYTPVSSDDDKGFVDLVIKVYFKDTHPKFPAGGKMSQYLESMKIGDTIEFRGPNGLLVYQGKGKFAIRPDKKSSPVIKTVKSVGMIAGGTGITPMLQVIRAIMKDPDDHTVCHLLFANQTEKDILLRPELEELRNEHSARFKLWYTVDRAPEAWDYSQGFVNEEMIRDHLPPPEEEPLVLMCGPPPMIQYACLPNLERVGHPKERCFAF,seq_212ec042baece411,403.0,2.6053050461411096,s^(-1),wildtype,SABIO, +fold1_WT_idx000893,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,893,1.1.1.184,Homo sapiens,nadph,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O,MNSKQQTVRLSDGHFIPVLGFGTYAPREVPKSKALEATKIAIDAGFRHIDSAAVYQNEKEVGLAIRSKIADGTVKREDIFYTSKVWCTFNHPERVQVCLEQSLKQLQLEYVDLYLIHFPMALKPEEDLKAKDENEKLLFDVVDICDTWKAMEKCKDAGLAKSIGVSNFNRRQLEKILNKPGLKHRPVCNQVECHPYLNQRKLLDFCKSKDIVLVAYSALGSHRETRCVDKSLPVLLADPVLCAIAKKYNWTPALIALRYQLERGVVVLAKSFTEKRIKENMQVFEFQLTSEDMKVLDGLNKNIRYMSGSRFQGHPDFPFLDEY,seq_9beffca0770cef69,0.375,-0.42596873227228116,s^(-1),wildtype,SABIO, +fold1_WT_idx000895,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,895,1.1.1.184,Homo sapiens,nadph,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,MDSKHQCVKLNDGHFMPVLGFGTYAPPEVPRSKALEVTKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSTFHRPELVRPALENSLKKAQLDYVDLYLIHSPMSLKPGEELSPTDENGKVIFDIVDLCTTWEAMEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNRSKLLDFCKSKDIVLVAYSALGSQRDKRWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTAEDMKAIDGLDRNLHYFNSDSFASHPNYPYSDEY,seq_b2bd51a004a23e53,0.0027,-2.5686362358410126,s^(-1),wildtype,SABIO, +fold1_WT_idx000901,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,901,1.1.1.184,Homo sapiens,nadph,OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,MAPLKLNSRNLSQIAAAGGALVKIPTYQRGRAVKEGIVHIGVGGFHRAHLAVYIDQLMQKHGVNDYAICGVGLQPFDSAMRDALASQDHLYTLIERSAKGSFAHVIGSINSYLFAPDNREAVIAKMAHPDTKIVSLTITESGYYYNENTHELQSEHPDIQFDLDPANEKAPRTTFGFLYAGLTRRYQQGLKPFTVMSCDNMQKNGSITRHMLESFARLRNPEVAEWIAEEGAFPNAMVDRITPQTSETDKTALAEKFGIVDSWPVVTEPFTQWVIEDQFSDGRPPFEKVGVQVVKDVHAVEQFEKHKLRLLNGSHSALGYPGQLAGFQYVHEVMANPLFRKFVWQMMQEEVKPLLPEIPGVDIDEYCNTLIERFTNPTIMDQLPRICLNASGKIPQFIMPSIAEAIWETGPFRRLCFVAAAWFHYIKGVDDRGKPFEVVDPMREELQAKARAGGNDPSELLSIKSLFGDDLRNDERFLREITTAMNDIARDGIMKTLPKYIN,seq_5d5d4ab60198ecc5,212.0,2.3263358609287517,s^(-1),wildtype,SABIO, +fold1_MD_idx000903,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,903,1.1.1.184,Homo sapiens,nadph,O=C1C(=O)c2ccccc2-c2ccccc21,MATGQKLMRAVRVFEFGGPEVLKLRSDIAVPIPKDHQVLIKVHACGVNPVETYIRSGTASRKPLLPYTPGSDVAGVIEAVGDNASAFKKGDRVFTSSTISGGYAEYALAADHTVYKLPEKLDFKQGAAIGIPYFTAYRALIHSACVKAGESVLVHGASGGVGLAACQIARAYGLKILGTAGTEEGQKIVLQNGAHEVFNHREVNYIDKIKKYVGEKGIDIIIEMLANVNLSKDLSLLSHGGRVIVVGSRGTIEINPRDTMAKESSIIGVTLFSSTKEEFQQYAAALQAGMEIGWLKPVIGSQYPLEKVAEAHENIIHGSGATGKMILLL,seq_5826c308e1d9020f,1.7,0.23044892137827394,s^(-1),wildtype,SABIO, +fold1_WT_idx000909,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,909,1.1.1.184,Homo sapiens,nadph,OC1OC[C@@H](O)[C@@H](O)[C@H]1O,MSSGRTVTLNTGYKIPQIGYGTWQAAPGEVGAGVFEALKVGYRHLDLAKVYGNQKEVGEGIKKALAEVPGLKREDIFITSKLWNNSHKPEDVEPALDDTLAELGLDYLDLYLIHWPVAFAPGADLFPKSEDGSEVQLNQNVSIVQTWKAMTELPKSKVRSVGVSNFTIEHLDAVIEATGVVPAVNQIERHPRLPNQPLIDYCAKKGIIITAYSAFGNNTKGLPLLVSSDEVKAVADNLSKKQGKTVTPAQVILAWSQIGGHTVIPKSVTKARIAENFQEVELDDEAIAALNKLGEKPQRFNIPYTYKPRWNINLFNTEEEKAAAHTAVIKL,seq_cf6fbd7b1749c690,5.8,0.7634279935629373,s^(-1),wildtype,SABIO, +fold1_WT_idx000916,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,916,1.1.1.184,Homo sapiens,nadph,O=C([O-])C[C@H](O)C(=O)[O-],MGLSTVYSPAGPRLVPAPLGRCRSAQPRRPRRAPLATVRCSVDATKQAQDGVATAVATEAPASRKECFGVFCTTYDLKAEDKTKSWRKLVNVAVSGAAGMISNHLLFKLASGEVFGQDQPIALKLLGSERSFQALEGVAMELEDSLYPLLREVSIGIDPYVVFQDVDWALLIGAKPRGPGMERAALLDINGQIFADQGKALNAVASRNDEVLVVGNPCNTNALICLKNAPNIPAKNFHALTRLDENRAKCQLALKAGVFYDKVSNVTIWGNHSTTQVPDFLNAKIDGRPVKEVIKDTKWLEEEFTLTVQKRGGVLIQKWGRSSAASTAVSIVDAIRSLVTPTPEGDWFSTGVYTTGNPYGIAEDIVFSMPCRSKGDGDYELASDVLMDDFLWERIKKSEAELLAEKKCVAHLTGEGNAFCDLPEDTMLPGEV,seq_5c080eb1e7732ab6,2.9,0.4623979978989561,s^(-1),wildtype,SABIO, +fold1_WT_idx000922,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,922,1.1.1.184,Homo sapiens,nadph,[Mg+2],MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKEAIAEKRASWRKATENGFKVGTYEELIPQADLVINLTPDKQHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG,seq_b11eb93d37392ca7,2.231,0.3484995702838377,s^(-1),wildtype,SABIO, +fold1_WT_idx000925,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,925,1.1.1.184,Homo sapiens,nadph,CC(=O)C(=O)[O-],MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKEAIAEKRASWRKATENGFKVGTYEELIPQADLVINLTPDKQHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG,seq_b11eb93d37392ca7,0.021,-1.6777807052660807,s^(-1),wildtype,SABIO, +fold1_MD_idx000935,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,935,1.1.1.184,Homo sapiens,nadph,O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1,MLEQPYLDLAKKVLDEGHFKPDQTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV,seq_d385a1b49b0dc77c,0.53,-0.27572413039921095,s^(-1),wildtype,SABIO, +fold1_WT_idx000938,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,938,1.1.1.184,Homo sapiens,nadph,O=C(O)C(=O)COP(=O)(O)O,MAKVSLEKDKIKFLLVEGVHQKALESLRAAGYTNIEFHKGALDDEQLKESIRDAHFIGLRSRTHLTEDVINAAEKLVAIGCFCIGTNQVDLDAAAKRGIPVFNAPFSNTRSVAELVIGELLLLLRGVPEANAKAHRGVWNKLAAGSFEARGKKLGIIGYGHIGTQLGILAESLGMYVYFYDIENKLPLGNATQVQHLSDLLNMSDVVSLHVPENPSTKNMMGAKEISLMKPGSLLINASRGTVVDIPALCDALASKHLAGAAIDVFPTEPATNSDPFTSPLCEFDNVLLTPHIGGSTQEAQENIGLEVAGKLIKYSDNGSTLSAVNFPEVSLPLHGGRRLMHIHENRPGVLTALNKIFAEQGVNIAAQYLQTSAQMGYVVIDIEADEDVAEKALQAMKAIPGTIRARLLY,seq_f8c3e6b7dcb3cb68,0.55,-0.2596373105057561,s^(-1),wildtype,SABIO, +fold1_MD_idx000938,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,938,1.1.1.184,Homo sapiens,nadph,N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21,MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRDLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV,seq_45db598929480ea8,1.9,0.2787536009528289,s^(-1),wildtype,SABIO, +fold1_WT_idx000953,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,953,1.1.1.184,Homo sapiens,nadph,O=CCCC(=O)O,MPLVSLSFASSSSKAMALCSICPRIPLRFRPKPISPFLSKPQICLAYRVYSSLQSTTPSTRDELGTVSIGFLGMGIMGSPMAQNLIKAGCDVTVWNRTKSKCDPLVGLGAKYKSSPEEVTATCDLTFAMLADPESAIDVACGKNGAIFGISSGKGYVDVSTVDVASSILISKQIKDTGALFLEAPVSGSKKPAEDGQLIFLTAGDKPLYEKAAPFLDIMGKSKFYLGEVGNGAAMKLVVNMIMGSMMASFAEGILLSQKVGLDPNVLVEVVSQGAINAPMYSLKGPSMIKSVYPTAFPLKHQQKDMRLALGLAESVSQSTPIAAAANELYKVAKSYGLSDEDFSAVIEALKAAKSREA,seq_d4c8395d0bbab9cc,17.0,1.2304489213782739,s^(-1),wildtype,SABIO, +fold1_WT_idx000957,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,957,1.1.1.184,Homo sapiens,nadph,N.N.O=S(=O)(O)O,MADADLDKQVNTAGAWPIATGGYYSQHNSPLAQINKSNVKNVKAAWSFSTGVLNGHEGAPLVIGDMMYVHSAFPNNTYALNLNDPGKIVWQHKPKQDASTKAVMCCDVVDRGLAYGAGQIVKKQANGHLLALDAKTGKINWEVEVCDPKVGSTLTQAPFVAKDTVLMGCSGAELGVRGAVNAFDLKTGELKWRAFATGSDDSVRLAKDFNSANPHYGQFGLGTKTWEGDAWKIGGGTNWGWYAYDPKLNLFYYGSGNPAPWNETMRPGDNKWTMTIWGRDLDTGMAKWGYQKTPHDEWDFAGVNQMVLTDQPVNGKMTPLLSHIDRNGILYTLNRENGNLIVAEKVDPAVNVFKKVDLKTGTPVRDPEFATRMDHKGTNICPSAMGFHNQGVDSYDPESRTLYAGLNHICMDWEPFMLPYRAGQFFVGATLAMYPGPNGPTKKEMGQIRAFDLTTGKAKWTKWEKFAAWGGTLYTKGGLVWYATLDGYLKALDNKDGKELWNFKMPSGGIGSPMTYSFKGKQYIGSMYGVGGWPGVGLVFDLTDPSAGLGAVGAFRELQNHTQMGGGLMVFSL,seq_9dd8d0ac7809322a,7.995,0.9028184680822535,s^(-1),wildtype,SABIO, +fold1_MD_idx000957,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,957,1.1.1.184,Homo sapiens,nadph,[Mg+2],MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCNTLYQFYVNDGKLSLQLYQRSADIFLGVPFDIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV,seq_1a99834860590df9,0.33,-0.4814860601221125,s^(-1),wildtype,SABIO, +fold1_MD_idx000960,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,960,1.1.1.184,Homo sapiens,nadph,N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21,MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIHDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV,seq_98a1fd7a2a50c872,0.28,-0.5528419686577808,s^(-1),wildtype,SABIO,V244M +fold1_WT_idx000963,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,963,1.1.1.184,Homo sapiens,4-oxonon-2-enal,O=O,MFLDTTPFRADEPYDVFIAGSGPIGATFAKLCVDANLRVCMVEIGAADSFTSKPMKGDPNAPRSVQFGPGQVPIPGYHKKNEIEYQKDIDRFVNVIKGALSTCSIPTSNNHIATLDPSVVSNSLDKPFISLGKNPAQNPFVNLGAEAVTRGVGGMSTHWTCATPEFFAPADFNAPHRERPKLSTDAAEDARIWKDLYAQAKEIIGTSTTEFDHSIRHNLVLRKYNDIFQKENVIREFSPLPLACHRLTDPDYVEWHATDRILEELFTDPVKRGRFTLLTNHRCTKLVFKHYRPGEENEVDYALVEDLLPHMQNPGNPASVKKIYARSYVVACGAVATAQVLANSHIPPDDVVIPFPGGEKGSGGGERDATIPTPLMPMLGKYITEQPMTFCQVVLDSSLMEVVRNPPWPGLDWWKEKVARHVEAFPNDPIPIPFRDPEPQVTIKFTEEHPWHVQIHRDAFSYGAVAENMDTRVIVDYRFFGYTEPQEANELVFQQHYRDAYDMPQPTFKFTMSQDDRARARRMMDDMCNIALKIGGYLPGSEPQFMTPGLALHLAGTTRCGLDTQKTVGNTHCKVHNFNNLYVGGNGVIETGFAANPTLTSICYAIRASNDIIAKFGRHRG,seq_127c07bcd2b3e3f6,123.45,2.091491094267951,s^(-1),wildtype,SABIO, +fold1_WT_idx000964,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,964,1.1.1.184,Homo sapiens,4-oxonon-2-enal,OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,MFLDTTPFRADEPYDVFIAGSGPIGATFAKLCVDANLRVCMVEIGAADSFTSKPMKGDPNAPRSVQFGPGQVPIPGYHKKNEIEYQKDIDRFVNVIKGALSTCSIPTSNNHIATLDPSVVSNSLDKPFISLGKNPAQNPFVNLGAEAVTRGVGGMSTHWTCATPEFFAPADFNAPHRERPKLSTDAAEDARIWKDLYAQAKEIIGTSTTEFDHSIRHNLVLRKYNDIFQKENVIREFSPLPLACHRLTDPDYVEWHATDRILEELFTDPVKRGRFTLLTNHRCTKLVFKHYRPGEENEVDYALVEDLLPHMQNPGNPASVKKIYARSYVVACGAVATAQVLANSHIPPDDVVIPFPGGEKGSGGGERDATIPTPLMPMLGKYITEQPMTFCQVVLDSSLMEVVRNPPWPGLDWWKEKVARHVEAFPNDPIPIPFRDPEPQVTIKFTEEHPWHVQIHRDAFSYGAVAENMDTRVIVDYRFFGYTEPQEANELVFQQHYRDAYDMPQPTFKFTMSQDDRARARRMMDDMCNIALKIGGYLPGSEPQFMTPGLALHLAGTTRCGLDTQKTVGNTHCKVHNFNNLYVGGNGVIETGFAANPTLTSICYAIRASNDIIAKFGRHRG,seq_127c07bcd2b3e3f6,101.3,2.0056094453602804,s^(-1),wildtype,SABIO, +fold1_WT_idx000966,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,966,1.1.1.184,Homo sapiens,menadione,OCC1(O)OC[C@H](O)[C@@H](O)[C@@H]1O,MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ,seq_3898336aab26c3bd,53.0,1.7242758696007892,s^(-1),wildtype,SABIO, +fold1_WT_idx000983,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,983,1.1.1.184,Homo sapiens,menadione,C=CCc1ccc(O)c(OC)c1,MSKTQEFRPLTLPPKLSLSDFNEFIQDIIRIVGSENVEVISSKDQIVDGSYMKPTHTHDPHHVMDQDYFLASAIVAPRNVADVQSIVGLANKFSFPLWPISIGRNSGYGGAAPRVSGSVVLDMGKNMNRVLEVNVEGAYCVVEPGVTYHDLHNYLEANNLRDKLWLDVPDLGGGSVLGNAVERGVGYTPYGDHWMMHSGMEVVLANGELLRTGMGALPDPKRPETMGLKPEDQPWSKIAHLFPYGFGPYIDGLFSQSNMGIVTKIGIWLMPNPRGYQSYLITLPKDGDLKQAVDIIRPLRLGMALQNVPTIRHILLDAAVLGDKRSYSSRTEPLSDEELDKIAKQLNLGRWNFYGALYGPEPIRRVLWETIKDAFSAIPGVKFYFPEDTPENSVLRVRDKTMQGIPTYDELKWIDWLPNGAHLFFSPIAKVSGEDAMMQYAVTKKRCQEAGLDFIGTFTVGMREMHHIVCIVFNKKDLIQKRKVQWLMRTLIDDCAANGWGEYRTHLAFMDQIMETYNWNNSSFLRFNEVLKNAVDPNGIIAPGKSGVWPSQYSHVTWKL,seq_47aece6eef1af13f,39.0,1.5910646070264993,s^(-1),wildtype,SABIO, +fold1_MD_idx000990,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,990,1.1.1.184,Homo sapiens,menadione,N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21,MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAM,seq_12d51411c8665a38,0.65,-0.18708664335714442,s^(-1),wildtype,SABIO, +fold1_WT_idx000990,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,990,1.1.1.184,Homo sapiens,menadione,OCc1cccc(F)c1,MSFGALRQLLLIACLALPSLAATNLPTADFDYVVVGAGNAGNVVAARLTEDPDVSVLVLEAGVSDENVLGAEAPLLAPGLVPNSIFDWNYTTTAQAGYNGRSIAYPRGRMLGGSSSVHYMVMMRGSTEDFDRYAAVTGDEGWNWDNIQQFVRKNEMVVPPADNHNTSGEFIPAVHGTNGSVSISLPGFPTPLDDRVLATTQEQSEEFFFNPDMGTGHPLGISWSIASVGNGQRSSSSTAYLRPAQSRPNLSVLINAQVTKLVNSGTTNGLPAFRCVEYAEQEGAPTTTVCAKKEVVLSAGSVGTPILLQLSGIGDENDLSSVGIDTIVNNPSVGRNLSDHLLLPAAFFVNSNQTFDNIFRDSSEFNVDLDQWTNTRTGPLTALIANHLAWLRLPSNSSIFQTFPDPAAGPNSAHWETIFSNQWFHPAIPRPDTGSFMSVTNALISPVARGDIKLATSNPFDKPLINPQYLSTEFDIFTMIQAVKSNLRFLSGQAWADFVIRPFDPRLRDPTDDAAIESYIRDNANTIFHPVGTASMSPRGASWGVVDPDLKVKGVDGLRIVDGSILPFAPNAHTQGPIYLVGKQGADLIKADQ,seq_1b50669e2732c1cb,6.0,0.7781512503836436,s^(-1),wildtype,SABIO, +fold1_MD_idx000995,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,995,1.1.1.184,Homo sapiens,menadione,N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21,MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAW,seq_5abb48f3ec72e03a,0.05,-1.3010299956639813,s^(-1),wildtype,SABIO, +fold1_MD_idx001003,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1003,1.1.1.184,Homo sapiens,menadione,N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2,MLKREMNIADYDAELWQAMEQEKVRQEEHIELIASENYTSPRVMQAQGSQLTNKFAEGYPGKRYYGGCEYVDIVEQLAIDRAKELFGADYANVQPHSGSQANFAVYTALLEPGDTVLGMNLAHGGHLTHGSPVNFSGKLYNIVPYGIDATGHIDYADLEKQAKEHKPKMIIGGFSAYSGVVDWAKMREIADSIGAYLFVDMAHVAGLVAAGVYPNPVPHAHVVTTTTHKTLAGPRGGLILAKGGSEELYKKLNSAVFPGGQGGPLMHVIAGKAVALKEAMEPEFKTYQQQVAKNAKAMVEVFLERGYKVVSGGTDNHLFLVDLVDKNLTGKEADAALGRANITVNKNSVPNDPKSPFVTSGIRVGTPAITRRGFKEAEAKELAGWMCDVLDSINDEAVIERIKGKVLDICARYPVYA,seq_8371e1b1a93c737c,3.0,0.47712125471966244,s^(-1),wildtype,BRENDA, +fold1_WT_idx001003,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1003,1.1.1.184,Homo sapiens,menadione,O=O,MSQNLFNVEDYRKLRQKRLPKMVYDYLEGGAEDEYGVKHNRDVFQQWRFKPKRLVDVSRRSLQAEVLGKRQSMPLLIGPTGLNGALWPKGDLALARAATKAGIPFVLSTASNMSIEDLARQCDGDLWFQLYVIHREIAQGMVLKALHTGYTTLVLTTDVAVNGYRERDLHNRFKIPMSYSAKVVLDGCLHPRWSLDFVRHGMPQLANFVSSQTSSLEMQAALMSRQMDASFNWEALRWLRDLWPHKLLVKGLLSAEDADRCIAEGADGVILSNHGGRQLDCAISPMEVLAQSVAKTGKPVLIDSGFRRGSDIVKALALGAEAVLLGRATLYGLAARGETGVDEVLTLLKADIDRTLAQIGCPDITSLSPDYLQNEGVTNTAPVDHLIGKGTHA,seq_78e02ddde56b7192,1.2,0.07918124604762482,s^(-1),wildtype,BRENDA, +fold1_MD_idx001015,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1015,1.1.1.184,Homo sapiens,4-benzoylpyridine,O=C(O)CCC(=O)C(=O)O,MTVNPITHYIGSFIDEFALSGITDAVVCPGSRSTPLAVLCAAHPDISVHVQIDERSAGFFALGLAKAKQRPVLLICTSGTAAANFYPAVVEAHYSRVPIIVLTADRPHELREVGAPQAINQHFLFGNFVKFFTDSALPEESPQMLRYIRTLASRAAGEAQKRPMGPVHVNVPLREPLMPDLSDEPFGRMRTGRHVSVKTGTQSVDRESLSDVAEMLAEAEKGMIVCGELHSDADKENIIALSKALQYPILADPLSNLRNGVHDKSTVIDAYDSFLKDDELKRKLRPDVVIRFGPMPVSKPVFLWLKDDPTIQQIVIDEDGGWRDPTQASAHMIHCNASVFAEEIMAGLTAATRSSEWLEKWQFVNGRFREHLQTISSEDVSFEGNLYRILQHLVPENSSLFVGNSMPIADVDTFFEKQDRPFRIYSNRGANGIDGVVSSAMGVCEGTKAPVTLVIGDLSFYHDLNGLLAAKKLGIPLTVILVNNDGGGIFSFLPQASEKTHFEDLFGTPTGLDFKHAAALYGGTYSCPASWDEFKTAYAPQADKPGLHLIEIKTDRQSRVQLHRDMLNEAVREVKKQWEL,seq_c2c565b17a547829,0.05,-1.3010299956639813,s^(-1),wildtype,BRENDA, +fold1_WT_idx001020,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1020,1.1.1.184,Homo sapiens,p-nitrobenzaldehyde,COc1cccc(OC)c1O,MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDPHK,seq_d4ec02f77a900bb9,36.0,1.5563025007672873,s^(-1),wildtype,SABIO, +fold1_MD_idx001020,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1020,1.1.1.184,Homo sapiens,p-nitrobenzaldehyde,O=C(O)CCC(=O)C(=O)O,MTVNPITHYIGSFIDEFALSGITDAVVCPGSRSTPLAVLCAAHPDISVHVQIDERSAGFFALGLAKAKQRPVLLICTSGTAAANFYPAVVEAHYSRVPIIVLTADRPHELREVGAPQAINQHFLFGNFVKFFTDSALPEESPQMLRYIRTLASRAAGEAQKRPMGPVHVNVPLREPLMPDLSDEPFGRMRTGRHVSVKTGTQSVDRESLSDVAEMLAEAEKGMIVCGELHSDADKENIIALSKALQYPILADPLSNLRNGVHDKSTVIDAYDSFLKDDELKRKLRPDVVIRFGPMPVSKPVFLWLKDDPTIQQIVIDEDGGWRDPTQASAHMIHCNASVFAEEIMAGLTAATRSSEWLEKWQFVNGRFREHLQTISSEDVSFEGNLYRILQHLVPENSSLFVGNSMPIRDVDTFFEKQDRPFRIYSNRGANGIDGVVSSAMGVCEGTKAPVTLVIGDLSFYHDLNGLLAAKKLGIPLTVILVNNDGGGIFSFAPQASEKTHFEDLFGTPTGLDFKHAAALYGGTYSCPASWDEFKTAYAPQADKPGLHLIEIKTDRQSRVQLHRDMLNEAVREVKKQWEL,seq_a57cd17c297b4ce8,0.166667,-0.7781503817955484,s^(-1),wildtype,SABIO, +fold1_MD_idx001024,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1024,1.1.1.184,Homo sapiens,menadione,N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1O,MLNNAMSVVILAAGKGTRMYSDLPAVLHTLAGKAMVQHVIDAANELGAAHVHLVYGHGGDLLKQALKDDNLNWVLQAEQLGTGHAMQQAAPFFADDEDILMLYGDVPLISVETLQRLRDAKPQGGIGLLTVKLDDPTGYGRITRENGKVTGIVEHKDATDEQRQIQEINTGILIANGADMKRWLAKLTNNNAQGEYYITDIIALAYQEGREIVAVHPQRLSEVEGVNNRLQLSRLERVYQSEQAEKLLLAGVMLRDPARFDLRGTLTHGRDVEIDTNVIIEGNVTLGHRVKIGTGCVIKNSVIGDDCEISPYTVVEDANLAAACTIGPFARLRPGAELLEGAHVGNFVEMKKARLGKGSKAGHLTYLGDAEIGDNVNIGAGTITCNYDGANKFKTIIGDDVFVGSDTQLVAPVTVGKGATIAAGTTVTRNVGENALAISRVPQTQKEGWRRPVKKK,seq_e8f48a8d9f3b47d8,1167.0,3.0670708560453703,s^(-1),wildtype,SABIO,V244M +fold1_WT_idx001034,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1034,1.1.1.184,Homo sapiens,menadione,COc1cccc(OC)c1O,MDRRGFNRRVLLGGAAAATSLSIAPEVAGAAPAAKGITARTAPAGGEVRHLKMYAEKLADGQMGYGFEKGKASVPGPLIEVNEGDTLHIEFTNTMDVRASLHVHGLDYEISSDGTAMNKSDVEPGGTRTYTWRTHKPGRRDDGTWRPGSAGYWHYHDHVVGTEHGTGGIRNGLYGPVIVRRKGDVLPDATHTIVFNDMTINNRKPHTGPDFEATVGDRVEIVMITHGEYYHTFHMHGHRWADNRTGILTGPDDPSRVIDNKITGPADSFGFQIIAGEGVGAGAWMYHCHVQSHSDMGMVGLFLVKKPDGTIPGYEPHEHGGATAKSGESGEPTGGAAAHEHEH,seq_ba92f1c57620ba15,6.1085,0.7859345782130699,s^(-1),wildtype,SABIO, +fold1_MD_idx001044,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1044,1.1.1.184,Homo sapiens,menadiol,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MGLRTAKKRGLGGGGKWKREEGGGTRGRREVRPACFLQSGGRGDPGDVGGPAGNPGCSPHPRAATRPPPLPAHTPAHTPEWCGAASAEAAEPRRAGPHLCIPAPGLTKTPILEKVPRKMAAKTPSSEESGLPKLPVPPLQQTLATYLQCMRHLVSEEQFRKSQAIVQQFGAPGGLGETLQQKLLERQEKTANWVSEYWLNDMYLNNRLAPPVNSSPAVIFARQHFPGTDDQLRFAASLISGVLSYKALLDSHSIPTDCAKGQLSGQPLCMKQYYGLFSSYRLPGHTQDTLVAQNSSIMPEPEHVIVACCNQFFVLDVVINFRRLSEGDLFTQLRKIVKMASNEDERLPPIGLLTSDGRSEWAEARTVLVKDSTNRDSLDMIERCICLVCLDAPGGVELSDTHRALQLLHGGGYSKNGANRWYDKSLQFVVGRDGTCGVVCEHSPFDGIVLVQCTEHLLKHVTQSSRKLIRADSVSELPAPRRLRWKCSPEIQGHLASSAEKLQRIVKNLDFIVYKFDNYGKTFIKKQKCSPDAFIQVALQLAFYRLHRRLVPTYESASIRRFQEGRVDNIRSATPEALAFVRAVTDHKAAVPASEKLLLLKDAIRAQTAYTVMAITGMAIDNHLLALRELARAMCKELPEMFMDETYLMSNRFVLSTSQVPTTTEMFCCYGPVVPNGYGACYNPQPETILFCISSFHSCKETSSSKFAKAVEESLIDMRDLCSLLPPTESKPLATKEKATRPSQGHQP,seq_7a3e9f4141400f7c,35.0,1.5440680443502757,s^(-1),wildtype,SABIO, +fold1_MD_idx001049,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1049,1.1.1.184,Homo sapiens,menadiol,CC(=O)OP(=O)(O)O,MVTFLEKISERAKKLNKTIALPETEDIRTLQAAAKILERGIADIVLVGNEADIKALAGDLDLSKAKIVDPKTYEKKDEYINAFYELRKHKGITLENAAEIMSDYVYFAVMMAKLGEVDGVVSGAAHSSSDTLRPAVQIVKTAKGAALASAFFIISVPDCEYGSDGTFLFADSGMVEMPSVEDVANIAVISAKTFELLVQDVPKVAMLSYSTKGSAKSKLTEATIASTKLAQELAPDIAIDGELQVDAAIVPKVAASKAPGSPVAGKANVFIFPDLNCGNIAYKIAQRLAKAEAYGPITQGLAKPINDLSRGASDEDIVGAVAITCVQAAAQDK,seq_524f104a7fc45461,2269.0,3.355834495884936,s^(-1),wildtype,SABIO, +fold1_WT_idx001050,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1050,1.1.1.184,Homo sapiens,daunorubicin,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MGALDRRGFNRRVLLGGAAVATSLSLAPEARSDAGPAQAAPGGEVRRIKLYAERLADGQMGYGLEKGRATIPGPLIELNEGDTLHIEFENTMDVRASLHVHGLDYEVSSDGTTLNKSDVEPGGTRTYTWRTHAPGRRSDGTWRAGSAGYWHYHDHVVGTEHGTGGIRKGLYGPVIVRRKGDVLPDATHTIVFNDMLINNRPAHSGPNFEATVGDRVEFVMITHGEYYHTFHMHGHRWADNRTGMLTGPDDPSQVVDNKIVGPADSFGFQVIAGEGVGAGAWMYHCHVQSHSDMGMVGLFLVKKTDGTIPGYEPHEHSGQRAEHHH,seq_661717595b895236,7.383333,0.8682524562324512,s^(-1),wildtype,SABIO, +fold1_MD_idx001055,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1055,1.1.1.184,Homo sapiens,daunorubicin,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS,MVTFLEKISERAKKLNKTIALPETEDIRTLQAAAKILERGIADIVLVGNEADIKALAGDLDLSKAKIVDPKTYEKKDEYINAFYELRKHKGITLENAAEIMSDYVYFAVMMAKLGEVDGVVSGAAHSSSDTLRPAVQIVKTAKGAALASAFFIISVPDCEYGSDGTFLFADSGMVEMPSVEDVANIAVISAKTFELLVQDVPKVAMLSYSTKGSAKSKLTEATIASTKLAQELAPDIAIDGELQVDAAIVPKVAASKAPGSPVAGKANVFIFPDLNCGNIAYKIAQRLAKAEAYGPITQGLAKPINDLSQGCSDEDIVGAVAITCVQAAAQDK,seq_fb79a78832e76567,69.0,1.8388490907372552,s^(-1),wildtype,SABIO, +fold1_WT_idx001064,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1064,1.1.1.184,Homo sapiens,4-benzoylpyridine,COc1ccccc1O,MFPGARILATLTLALHLLHGAHAAIGPAGNMYIVNEDVSPDGFARSAVVARSVPATDPTPATASIPGVLVQGNKGDNFQLNVVNQLSDTTMLKTTSIHWHGFFQAGSSWADGPAFVTQCPVASGDSFLYNFNVPDQAGTFWYHSHLSTQYCDGLRGPFVVYDPSDPHLSLYDIDNADTVITLEDWYHIVAPQNAAIPTPDSTLINGKGRYAGGPTSPLAIINVESNKRYRFRLVSMSCDPNFTFSIDGHSLLVIEADAVNIVPITVDSIQIFAGQRYSFVLTANQAVDNYWIRANPNLGSTGFVGGINSAILRYAGATEDDPTTTSSTSTPLLETNLVPLENPGAPGPPVPGGADININLAMAFDFTTFELTINGVPFLPPTAPVLLQILSGASTAASLLPSGSIYELEANKVVEISMPALAVGGPHPFHLHGHTFDVIRSAGSTTYNFDTPARRDVVNTGTGANDNVTIRFVTDNPGPWFLHCHIDWHLEIGLAVVFAEDVTSISAPPAAWDDLCPIYNALSDNDKGGIVPS,seq_c79e408db43602ba,2.5,0.3979400086720376,s^(-1),wildtype,BRENDA, +fold1_MD_idx001070,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1070,1.1.1.188,Bos taurus,nadph,CC(N)Cc1c[nH]c2ccccc12,MSTPSVHCLKPSPLHLPSGIPGSPGRQRRHTLPANEFRCLTPEDAAGVFEIEREAFISVSGNCPLNLDEVQHFLTLCPELSLGWFVEGRLVAFIIGSLWDEERLTQESLALHRPRGHSAHLHALAVHRSFRQQGKGSVLLWRYLHHVGAQPAVRRAVLMCEDALVPFFQRFGFHPAGPCAIVVGSLTFTEMHCSLRGHAALRRNSDR,seq_a61b404c8b397ca0,0.013,-1.8860566476931633,s^(-1),wildtype,SABIO, +fold1_MD_idx001075,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1075,1.1.1.188,Homo sapiens,nadp+,OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,MATDRLTRVHELRERLDETLSANRNEILALLSRIEGKGKGILQHHQVIAEFEEIPEESRQKLTDGAFGEVLRSTQEAIVLPPWVALAVRPRPGVWEYLRVNVHALVVEVLQPAEYLRFKEELVDGSSNGNFVLELDFEPFTASFPRPTLNKSIGNGVQFLNRHLSAKLFHDKESLHPLLEFLRLHSVKGKTLMLNDRIQNPDALQHVLRKAEEYLGTVPPETPYSAFEHKFQEIGLERGWGDNAERVLESIQLLLDLLEAPDPCTLETFLGRIPMVFNVVILSPHGYFAQDNVLGYPDTGGQVVYILDQVRALENEMLHRIKQQGLDIVPRILIITRLLPDAVGTTCGQRLEKVFGTEHSHILRVPFRTENGIVRKWISRFEVWPYLETYTEDVAHELAKELQGKPDLIVGNYSDGNIVASLLAHKLGVTQCTIAHALEKTKYPESDIYWKKLEERYHFSCQFTADLFAMNHTDFIITSTFQEIAGSKDTVGQYESHTAFTLPGLYRVVHGIDVFDPKFNIVSPGADQTIYFPHTETSRRLTSFHTEIEELLYSSVENEEHICVLKDRSKPIIFTMARLDRVKNITGLVEWYGKNAKLRELVNLVVVAGDRRKESKDLEEKAEMKKMYSLIETYKLNGQFRWISSQMNRVRNGELYRVIADTKGAFVQPAVYEAFGLTVVEAMTCGLPTFATCNGGPAEIIVHGKSGFHIDPYHGDRAADLLVEFFEKVKVDPSHWDKISQAGLQRIEEKYTWQIYSQRLLTLTGVYGFWKHVSNLDRRESRRYLEMFYALKYRKLAESVPLAVE,seq_2588eb7bc5ee521b,0.38,-0.42021640338318983,s^(-1),wildtype,SABIO, +fold1_MD_idx001079,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1079,1.1.1.195,Oryza sativa,sinapoyl aldehyde,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O,MKDTIVLYPNLGRGHLVSMVELGKLILTHHPSLSITILILTPPTTPSTTTTTLACDSNAQYIATVTATTPSITFHRVPLAALPFNTPFLPPHLLSLELTRHSTQNIAVALQTLAKASNLKAIVIAFMNFNDPKALTENLNNNVPTYFYYTSGASTLALLLYYPTIHPTLIEKKDTDQPLQIQIPGLSTITADDFPNECKDPLSYACQVFLQIAETMMGGAGIIVNTFEAIEEEAIRALSEDATVPPPLFCVGPVISAPYGEEDKGCLSWLNLQPSQSVVLLCFGSMGRFSRAQLKEIAIGLEKSEQRFLWVVRTELGGADDSAEELSLDELLPEGFLERTKEKGMVVRDWAPQAAILSHDSVGGFVTHCGWNSVLEAVCEGVPMVAWPLYAEQKMNRMVMVKEMKVALAVNENKDGFVSSTELGDRVRELMESDKGKEIRQRIFKMKMSAAEAMAEGGTSRASLDKLAKLWKQS,seq_e9b168235d87f1eb,0.66,-0.1804560644581313,s^(-1),wildtype,SABIO, +fold1_WT_idx001086,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1086,1.1.1.195,Arabidopsis thaliana,coniferaldehyde,COc1ccccc1O,MNTDRRTLLKLTAGLLLSPLARGQASFPEPPVLKSREGLLEVRLKAAPTPVTVAGREARLWTYGGSFPGPTLRVRPGDTVRLELENLLPESTNLHWHGLPISPKVDDPFLEIPPRETWSYVFTVPQDLAGTFWYHPHLHGRVAPQLFAGLAGAIVVESPVDGIPELREAEEHLLVLKDLELASGRPAAHTPMDWINGKEGNLLLVNGASRPTLRASKATLRLRLLNASNARYYRLQLEGHPLYLIASDGGFLEEPYEVPELLLAPGERAEVLVRFQKEGAFRLLALPYDRGVHMMGGMEHMGHGGMAMGTSQRPQTLLTLVAPPRPKPLPLPKALAKLPALSPNQARVTRRITFTEDMMAGRFFINGKTFDHRRVDFRGRVGDLEVWELENQGDMDHPFHLHTHPFQVLSVNGKAFPYRALKDVVNLKAKEVVRLLVPLKDLPGKTVFHCHIVEHEDRGMMGVLEVG,seq_9801682ac5a3d480,4.345,0.6379897807846853,s^(-1),wildtype,SABIO, +fold1_WT_idx001092,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1092,1.1.1.195,Arabidopsis thaliana,nadph,COc1ccccc1O,MAKFQSLLTFITLSLVASVYASIGPVADLTISNGAVSPDGFSRQAILVNDVFPSPLITGNKGDRFQLNVIDNMTNHTMLKSTSIHWHGFFQHGTNWADGPAFVNQCPISTGHAFLYDFQVPDQAGTFWYHSHLSTQYCDGLRGPIVVYDPQDPHKSLYDVDDDSTVITLADWYHLAAKVGPAVPTADATLINGLGRSISTLNADLAVITVTKGKRYRFRLVSLSCDPNHTFSIDGHSLTVIEADSVNLKPQTVDSIQIFAAQRYSFVLNADQDVDNYWIRALPNSGTRNFDGGVNSAILRYDGAAPVEPTTTQTPSTQPLVESALTTLEGTAAPGNPTPGGVDLALNMAFGFAGGRFTINGASFTPPTVPVLLQILSGAQSAQDLLPSGSVYSLPANADIEISLPATSAAPGFPHPFHLHGHTFAVVRSAGSSTYNYANPVYRDVVSTGSPGDNVTIRFRTDNPGPWFLHCHIDFHLEAGFAVVMAEDIPDVAATNPVPQAWSDLCPTYDALSPDDQ,seq_5073d096b2f45ab8,38.33333,1.58357654786921,s^(-1),wildtype,SABIO, +fold1_WT_idx001096,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1096,1.1.1.2,Sus scrofa,nadph,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MQRRDFLKLTAAVGMASALPLWSRAVFAASRPALPIPSLLAADARNRIALRIQAGKTRFGALNATTWGYNGSLLGPALQLTQGKTVTVDITNQLAEETTLHRHGLEVPGEVDGGPQGVIAPGATRTVSFTPTQRAATCWFHPHQHGSTGRQVAMGLAGLVLIEDEESGRLLLPKQWGIDDVPVIVQDKKFTAAGEIDYQLDVMSAAVGWFGDTLLTNGALYPEHAAPRGWLRLRLLNGCNARSLNFATSDKRPLYVVASDGGLLAEPVKVDELPVLMGERFEVLVDTSDGKPFDLVTLPVSQMGMAVAPFDKPQPVLRVQPLVIPASGKLLDTLAALPALPSLTGLTQRQLQLSMDPMLDRMGLQALMEKYGDQAMAGMDHGMMGHGDMSDMGNMHHGDMSMNHGSGMEHGMSSGKGFDFHNANRINGKAFDMNEPMFAAARGQYERWVISGKGDMMLHPFHIHGTQFRILSENGKPPAAHRRGWKDTVRVEGDVSEVLVKFDHPAPKEFAYMAHCHLLEHEDTGMMLGFTV,seq_53a272abef2ad6ff,300.0,2.4771212547196626,s^(-1),wildtype,SABIO, +fold1_MD_idx001101,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1101,1.1.1.2,Sus scrofa,nadph,OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,MENGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYGEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMYEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGMSTVPEVIVARHCGLRVFGFSLITNAVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLPDKAS,seq_67a58d2fe5ec4952,49.0,1.6901960800285136,s^(-1),wildtype,SABIO, +fold1_WT_idx001104,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1104,1.1.1.2,Sus scrofa,d-glucuronate,[Cu+2],MTGITRRRLLSLGAGAAFLTAIRPFDSIAQDAHMGHGAASSATATAGRPLPLPPLIEPDASGVVKLKVQTGRHSFEEGSEAASAGINGAYLGPLVRLKNGETVTLSVENGMDEETTLHWHGLFVPSVLDGGPHNLIEAGAEWKPKVTVNQPASFNWFHPHLHGNTARQAHMGIAGLMVVTDGKDAERGLPEDYGVDDIPLVLQDRRVIEGDKVYQPDIMDLMHGFRGDKLIVNGVVSPEARVPVSIVRLRILNGANARNFHVRLSDNRPLLVIASDGGFIGKPEAVERLTISPGERYEVLVDFSKGEAADLLTYGDDSGGDDLHLMRFVVDSTLRGKITAVPDRLDGPDAADEKLSVKRRSFFFDERMAENMKLMMAKPPVDPHAGHNMGNMDMSSMSGAMDHDMHGARTSADAGPALEALTSGVEMAIAGKPFDMDRIDVEAKLGSWEIWDLTTKEMPHPFHIHGASFRILSLNGKAPPAHQSGWKDTALINGKAEILVHFDREGAKSHPFMFHCHVLEHEDVGMMAQFVTV,seq_74161baf5c307262,0.46,-0.3372421683184259,s^(-1),wildtype,SABIO, +fold1_MD_idx001111,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1111,1.1.1.2,Homo sapiens,glyceraldehyde,OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,MENGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYGEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMYEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGASTVPEVIVARHCGLRVFGFSLITNKVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLPDKAS,seq_1ee0efa28db60bd6,52.0,1.7160033436347992,s^(-1),wildtype,SABIO, +fold1_WT_idx001114,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1114,1.1.1.2,Homo sapiens,glyceraldehyde,COc1cccc(OC)c1O,MPDIFQQEARGWLRCGAPPFAGAVAGLTTKHGGESKGPFASLNMGLHVGDDRTDVVNNRRRLAEWLAFPLERWVCCEQVHGADIQKVTKSDRGNGAQDFATAVLGVDGLYTDEAGVLLALCFADCVPIYFVAPSAGLVGLAHAGWRGTAGGIAGHMVRLWQTREHIAPSDIYVAIGPAIGPCCYTVDDRVVDSLRPTLPPESPLPWRETSPGQYALDLKEANRLQLLAAGVPNSHIYVSERCTSCEEALFFSHRRDRGTTGRMLAFIGRREEWT,seq_76721cb176f2a6c7,45.17,1.6548500905613943,s^(-1),wildtype,SABIO, +fold1_WT_idx001124,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1124,1.1.1.2,Homo sapiens,nadph,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MPDIFQQEARGWLRCGAPPFAGAVAGLTTKHGGESKGPFASLNMGLHVGDDRTVVVANRGRLAQWLSFPLERWVCCEQVHGADIRKVTKNERGNGAQDFATAVPGVDGLYTDEAEVLLALCFADCVPIYFVAPSAGLVGLAHAGWRGTAGGIAGHMVRLWQTREHIAPSDIYVAIGPAIGPCCYTVDDRVVDSLRPTLPPESPLPWRETSPGQYALDLKEANRLQLIAAGVPNSHIYVSERCTSCEEALFFSHRRDRGTTGRMLAFIGRREETA,seq_45dabf47757017c6,1037.0,3.015778756389041,s^(-1),wildtype,SABIO, +fold1_WT_idx001127,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1127,1.1.1.2,Homo sapiens,nadph,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MDRRKFIKTSLFSALGFSVGGLSLLSCGGGGTTGSSSGQGSGTLSKQSLNIPGYFLFPDGQRVSITAKWTTLEVIPGKSTDMLVYEIDNEYNPVIFLRKGQTFSADFVNNSGEDSIIHWHGFRAPWKSDGHPYYAVKDGETYSYPDFTIIDRSGTYFYHPHPHGRTGYQVYYGLAGMIIIEDEDEDNLKQALDLEYGVIDIPLIIQDKTFDSSGQLVYNPMGHMGFWGDTILVNLTPNPYMDVERKIYRFRILNGSNARPYRLALLRGNQRMRFWVIGVEGGLLDTPKEVNEILVAPGERIDILVDFRDASVNDVIKLYNFPHNLIGMGMIGMRMGMGMERGMGMGNGMNMDMGMADNSEFEVMEFRVTKDSAYDKSIPQRLSEVTPINTDGAQVQRITLGMRRMVFTINGETWEDGYANPQDINNPKVLFEQNNGDVVIIEYVNNTGMYHPMHIHGFQFQVLERSLGPLRATDLGWKDTVIVAPMETVRIAVDMSHPYNEHQIYLLHCHILEHHDEGMMVNYRVNA,seq_b3bbdfaff6172a8d,0.55,-0.2596373105057561,s^(-1),wildtype,SABIO, +fold1_MD_idx001130,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1130,1.1.1.2,Homo sapiens,nadph,O=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O,MKPYQRQFIEFALNKQVLKFGEFTLKSGRKSPYFFNAGLFNTGRDLALLGRFYAEALVDSGIEFDLLFGPAYKGIPIATTTAVALAEHHDKDLPYCFNRKEAQDHGEGGSLVGSALQGRVMLVDDVITAGTAIRESMEIIQAHGATLAGVLISLDRQERGRGEISAIQEVERDYGCKVISIITLKDLIAYLEEKPDMAEHLAAVRAYREEFGV,seq_ee76e90ee95a2887,0.13,-0.8860566476931633,s^(-1),wildtype,SABIO, +fold1_WT_idx001133,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1133,1.1.1.2,Homo sapiens,nadph,Nc1c(N=Nc2ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc2)c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3)c([O-])c12.[Na+].[Na+].[Na+].[Na+],MNLEKFVDELPIPEVAEPVKKNPRQTYYEIAMEEVFLKVHSDLPPTKLWTYNGGLPGPTIKANRNEKVKVKWMNKLPLKHFLPVDHTIHAGHHDEPEVKTVVHLHGGVTPASSDGYPEAWFSRDFEATGPFFEREVYEYPNHQQACTLWYHDHAMALTRLNVYAGLAGFYLISDAFEKSLELPKDEYDIPLMIMDRTFQEDGALFYPSRPNNTPEDSDLPDPSIVPFFCGETILVNGKVWPYLEVEPRKYRFRILNASNTRTYELHLDNDATILQIGSDGGFLPRPVHHQSFSIAPAERFDVIIDFSAYENQTIVLKNKAGCGQEVNPETDANIMQFKVTRPLKGRAAKTLRPIFKPLPPLRPSRADNERTLTLTGTQDKYGRPILLLDNQFWNDPVTENPRLGSVEVWNIVNPTRGTHPIHLHLVQFRVIDRRPFDTDIYQSTGEIVYTGPNEAPPLHEQGYKDTIQAHAGEVIRIIARFVPYSGRYVWHCHILEHEDYDMMRPMDIIQ,seq_9f736ea6ac7aea54,3.63,0.5599066250361125,s^(-1),wildtype,SABIO, +fold1_MD_idx001143,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1143,1.1.1.2,Homo sapiens,dihydroxyacetone,O=P([O-])([O-])OP(=O)([O-])[O-],MKPYQRQFIEFALNKQVLQFGEFTLKSGRKSPYFFNAGLFNTGRDLALLGRFYAEALVDSGIEFDLLFGPAYKGIPIATTTAVALAEHHDKDLPYCFNRKEAKDHGEGGSLVGSALQGRVMLVDDVITAGTAIRESMEIIQAHGATLAGVLISLDRQERGRGEISAIQEVERDYGCKVISIITLKDLIAYLEEKPDMAEHLAAVRAYREEFGV,seq_54ea437175428e6e,12.0,1.0791812460476249,s^(-1),wildtype,SABIO, +fold1_WT_idx001144,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1144,1.1.1.2,Homo sapiens,d-lactaldehyde,[Cu+2],MKLNRRDFVRLAAMSVFAQPVLAALPSVEEARRFRLELRPEQRNWIPQSEMPVDLWGLSDSQLTLRQGEPVEIEVVNQLPEPTTLHWHGLRIENAMDGVSGLTQEPIPPGGTFTYRFTPEDAGTFWAHSHHKTYEQLARGLYLPVVVEEKIASDTDQDILMVIDDWRVNNEGQLDSESLGSLHEWAHGGRLGNFLTINKEVQPSFTVKAGSRVRLRLLNTANARIFAVDLPEVPAWILAKDGQPLANLMQVTETVVMAPAERYDLILDIPRDAEGQLSVTMPTDRAPIEMAYLQVEGLHESERVQSPDPLPANPIEEISPDQIPDHKLVLDMTGGAMGSMTQAVYNGQQMSMQELIQHRQIWAFNGVANRPLDPLLEARSGELVEIEIINNTGWAHGMHLHGHHFKADLARYNPDLWHDTLLMDSGESSRIRFIAGKPGSWLLHCHMIEHQAAGMVSWIKVIG,seq_f68cedadb6c9fcc6,320.98,2.506477972715658,s^(-1),wildtype,SABIO, +fold1_WT_idx001152,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1152,1.1.1.2,Homo sapiens,p-nitrobenzaldehyde,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MKVIVLGSSHGGYEAVEELLNLHPDAEIQWYEKGDFISFLSCGMQLYLEGKVKDVNSVRYMTGEKMESRGVNVFSNTEITAIQPKEHQVTVKDLVSGEERVENYDKLIISPGAVPFELDIPGKDLDNIYLMRGRQWAIKLKQKTVDPEVNNVVVIGSGYIGIEAAEAFAKAGKKVTVIDILDRPLGVYLDKEFTDVLTEEMEANNITIATGETVERYEGDGRVQKIVTDKNAYDADLVVVAVGVRPNTAWLKGTLELHPNGLIKTDEYMRTSEPDVFAVGDATLIKYNPADTEVNIALATNARKQGRFAVKNLEEPVKPFPGVQGSSGLAVFDYKFASTGINEVMAQKLGKETKAVTVVEDYLMDFNPDKQKAWFKLVYDPETTQILGAQLMSKADLTANINAISLAIQAKMTIEDLAYADFFFQPAFDKPWNIINTAALEAVKQER,seq_5cf7ce32499881c8,23.3,1.3673559210260189,s^(-1),wildtype,SABIO, +fold1_WT_idx001153,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1153,1.1.1.2,Homo sapiens,p-nitrobenzaldehyde,CC1=CC(=O)c2c(O)cccc2C1=O,MKVIVLGSSHGGYEAVEELLNLHPDAEIQWYEKGDFISFLSCGMQLYLEGKVKDVNSVRYMTGEKMESRGVNVFSNTEITAIQPKEHQVTVKDLVSGEERVENYDKLIISPGAVPFELDIPGKDLDNIYLMRGRQWAIKLKQKTVDPEVNNVVVIGSGYIGIEAAEAFAKAGKKVTVIDILDRPLGVYLDKEFTDVLTEEMEANNITIATGETVERYEGDGRVQKIVTDKNAYDADLVVVAVGVRPNTAWLKGTLELHPNGLIKTDEYMRTSEPDVFAVGDATLIKYNPADTEVNIALATNARKQGRFAVKNLEEPVKPFPGVQGSSGLAVFDYKFASTGINEVMAQKLGKETKAVTVVEDYLMDFNPDKQKAWFKLVYDPETTQILGAQLMSKADLTANINAISLAIQAKMTIEDLAYADFFFQPAFDKPWNIINTAALEAVKQER,seq_5cf7ce32499881c8,2.5,0.3979400086720376,s^(-1),wildtype,SABIO, +fold1_WT_idx001156,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1156,1.1.1.2,Homo sapiens,p-nitrobenzaldehyde,O=C1C(Cl)=C(Cl)C(=O)c2ccccc21,MKVIVLGSSHGGYEAVEELLNLHPDAEIQWYEKGDFISFLSCGMQLYLEGKVKDVNSVRYMTGEKMESRGVNVFSNTEITAIQPKEHQVTVKDLVSGEERVENYDKLIISPGAVPFELDIPGKDLDNIYLMRGRQWAIKLKQKTVDPEVNNVVVIGSGYIGIEAAEAFAKAGKKVTVIDILDRPLGVYLDKEFTDVLTEEMEANNITIATGETVERYEGDGRVQKIVTDKNAYDADLVVVAVGVRPNTAWLKGTLELHPNGLIKTDEYMRTSEPDVFAVGDATLIKYNPADTEVNIALATNARKQGRFAVKNLEEPVKPFPGVQGSSGLAVFDYKFASTGINEVMAQKLGKETKAVTVVEDYLMDFNPDKQKAWFKLVYDPETTQILGAQLMSKADLTANINAISLAIQAKMTIEDLAYADFFFQPAFDKPWNIINTAALEAVKQER,seq_5cf7ce32499881c8,2.9,0.4623979978989561,s^(-1),wildtype,SABIO, +fold1_WT_idx001165,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1165,1.1.1.2,Homo sapiens,16-ketoestrone,OO,MSFKTLSALALALGAAVQFASAAVPLVQKRATCDDGRTTANAACCILFPILDDIQENLFDGAQCGEEVHESLRLTFHDAIGFSPTLGGGGADGSIIAFDTIETNFPANAGIDEIVSAQKPFVAKHNISAGDFIQFAGAVGVSNCPGGVRIPFFLGRPDAVAASPDHLVPEPFDSVDSILARMGDAGFSPVEVVWLLASHSIAAADKVDPSIPGTPFDSTPGVFDSQFFIETQLKGRLFPGTADNKGEAQSPLQGEIRLQSDHLLARDPQTACEWQSMVNNQPKIQNRFAATMSKMALLGQDKTKLIDCSDVIPTPPALVGAAHLPAGFSLSDVEQACAATPFPALTADPGPVTSVPPVPGS,seq_af89ce6ba7fbdc46,257.0,2.4099331233312946,s^(-1),wildtype,SABIO, +fold1_WT_idx001179,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1179,1.1.1.2,Mycobacterium bovis,1-butanol,OO,MNPSLNAFRPGRLLVAASLTASLLSLSVQAATLTRDNGAPVGDNQNSQTAGPNGSVLLQDVQLLQKLQRFDRERIPERVVHARGTGAHGEFVASADISDLSMAKVFRKGEKTPVFVRFSAVVHGNHSPETLRDPRGFATKFYTADGNWDLVGNNFPTFFIRDAIKFPDMVHAFKPDPRSNLDDDSRRFDFFSHVPEATRTLTLLYSNEGTPASYREMDGNSVHAYKLVNARGEVHYVKFHWKSLQGQKNLDPKQVAEVQGRDYSHMTNDLVSAIRKGDFPKWDLYIQVLKPEDLAKFDFDPLDATKIWPGIPERKIGQMVLNRNVDNFFQETEQVAMAPSNLVPGIEPSEDRLLQGRLFAYADTQMYRVGANGLGLPVNRPRSEVNTVNQDGALNAGHSTSGVNYQPSRLDPREEQASARYVRTPLSGTTQQAKIQREQNFKQTGELFRSYGKKDQADLIASLGGALAITDDESKYIMLSYFYKADSDYGTGLAKVAGADLQRVRQLAAKLQD,seq_9746bdb7103dc229,71000.0,4.8512583487190755,s^(-1),wildtype,SABIO, +fold1_WT_idx001194,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1194,1.1.1.205,Homo sapiens,nad+,OO,MKTQTKVMGGHVLLTVFTLCMLCSAVRAQLSPDIYAKSCPNLLQIVRDQVKIALKAEIRMAASLIRLHFHDCFVNGCDASVLLDGTNSEKLAIPNVNSVRGFEVIDTIKAAVENACPGVVSCADILTLAARDSVYLSGGPQWRVALGRKDGLVANQSSANNLPSPFEPLDAIIAKFAAVGLNVTDVVALSGAHTFGQAKCDLFSNRLFNFTGAGTPDSTLETTLLSDLQTVCPIGGNGNKTAPLDRNSTDAFDNNYFKNLLEGKGLLSSDQILFSSDLAVNTTKRLVEAYSRSQYLFFRDFTCSMIRMGSLVNGASGEVRTNCRVIN,seq_7b7d228555700108,446.25,2.6495782291202494,s^(-1),wildtype,BRENDA, +fold1_WT_idx001200,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1200,1.1.1.205,Homo sapiens,imp,O=N[O-],QLNATFYSGTCPNASAIVRSTIQQAFQSDTRIGASLIRLHFHDCFVDGCDASILLDDSGSIQSEKNAGPNANSARGFNVVDNIKTALENTCPGVVSCSDILALASEASVSLTGGPSWTVLLGRRDSLTANLAGANSAIPSPFEGLSNITSKFSAVGLNTNDLVALSGAHTFGRARCGVFNNRLFNFSGTNGPDPTLNSTLLSSLQQLCPQNGSASTITNLDLSTPDAFDNNYFANLQSNNGLLQSDQELFSTLGSATIAVVTSFASNQTLFFQAFAQSMINMGNISPLTGSNGEIRLDCKKVDGS,seq_dfeac7cf46ca6575,1.5,0.17609125905568124,s^(-1),wildtype,BRENDA, +fold1_MD_idx001201,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1201,1.1.1.205,Saccharomyces cerevisiae,imp,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MSKAIKYYYDFLSQPSRALWIAMKLGKTPFEDCPVALRKQEQLTDEYRSINRFQKVPAIVDGKFQLGESVSIVRYLADKGVFSEQLYPKTLEERARVDEFLEWQHFNVRLVCSLFFRQVWLLPAKGLAPAPKPEAVKKLIKDVESNLGLLERLWLEKDFLVGDKLTVADIFGSSEINQMKLCQYNVNEKQFPKVAKWMERVRDATNPYYDEAHSFVYKTSQQAVKAKN,seq_5bedb68d70ce23e2,12.4,1.0934216851622351,s^(-1),wildtype,SABIO, +fold1_WT_idx001204,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1204,1.1.1.205,Saccharomyces cerevisiae,h2o,N[C@@H](CO)Cc1ccc(O)cc1,MHSPSSTSFTWILITLGCLAFYASLSDAQLTPTFYDTSCPNVSNIVRDIIINELRSDPRITASILRLHFHDCFVNGCDASILLDNTTSFLTEKDALGNANSARGFPTVDRIKAAVERACPRTVSCADVLTIAAQQSVNLAGGPSWRVPLGRRDSLQAFLDLANANLPAPFFTLPQLKDAFAKVGLDRPSDLVALSGGHTFGKNQCRFIMDRLYNFSNTGLPDPTLNTTYLQTLRQQCPLNGNQSVLVDFDLRTPTVFDNKYYVNLKEQKGLIQSDQELFSSPNATDTIPLVRSFADGTQKFFNAFVEAMNRMGNITPLTGTQGEIRLNCRVVNSNSLLHDIVEVVDFVSSM,seq_4e67c46c174a689f,402.0,2.60422605308447,s^(-1),wildtype,SABIO, +fold1_WT_idx001209,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1209,1.1.1.205,Cryptosporidium parvum,3-acetylpyridine-adenine dinucleotide,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MVSQETIKHVKDLIAENEIFVASKTYCPYCHAALNTLFEKLKVPRSKVLVLQLNDMKEGADIQAALYEINGQRTVPNIYINGKHIGGNDDLQELRETGELEELLEPILAN,seq_3d0e8781df5bb576,2.9,0.4623979978989561,s^(-1),wildtype,SABIO, +fold1_MD_idx001211,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1211,1.1.1.205,Cryptosporidium parvum,nad+,C=C(C)CCOP(=O)(O)OP(=O)(O)O,MEAKIDELINNDPVWSSQNESLISKPYNHILLKPGKNFRLNLIVQINRVMNLPKDQLAIVSQIVELLHNSSLLIDDIEDNAPLRRGQTTSHLIFGVPSTINTANYMAFRAMQLVSQLTTKEPLYHNLITIFNEELINLARGQGLDIYWRDFLPEIIPTQEMYLNMVMNKTGGLFRLTLRLMEALSPSSHHGHSLVPFINLLGIIYQIRDDYLNLKDFQMSSEKGFAEDITEGKLSFPIVHALNFTKTKGQTEQHNEILRILLLRTSDKDIKLKLIQILEFDTNSLAYTKNFINQLVNMIKNDNENKYLPDLASHSDTATNLHDELLYIIDHLSEL,seq_90cfd47f3e3befe8,0.039,-1.408935392973501,s^(-1),wildtype,BRENDA, +fold1_WT_idx001221,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1221,1.1.1.206,Datura stramonium,tropinone,O=O,MPVDKNLRDLEPGIHTDLEGRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQHQTSELWLKLLAHELRAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVLETLTPSEYMGFRDVLGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAGQARLREVLEAPSLYEEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPVFERIYENTDRYWREYSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTGGSSGVGFLQQALALTFFPELFDVRTSVGVDNRPPQGSADAGKR,seq_3110aed126d649f5,19.495,1.2899232395240046,s^(-1),wildtype,BRENDA, +fold1_MD_idx001222,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1222,1.1.1.206,Cochlearia officinalis,nadph,C=C(C)CCOP(=O)(O)OP(=O)(O)O,MMLSATQPLSEKLPAHGCRHVAIIMDGNGRWAKKQGKIRAFGHKAGAKSVRRAVSFAANNGIEALTLYAFSSENWNAPAQEVSALMELFVWALDSEVKSLHRHNVRLRIIGDTSRFNSRLQERIRKSEALTAGNTGLTLNIAANYGGRWDIVQGVRQLAEKVQQGNLQPDQIDEEMLNQHVCMHELAPVDLVIRTGGEHRISNFLLWQIAYAELYFTDVLWPDFDEQDFEGALNAFANRERRFGGTEPGDETA,seq_2b14b82a8c20aca8,0.00014,-3.8538719643217623,s^(-1),wildtype,SABIO, +fold1_WT_idx001222,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1222,1.1.1.206,Cochlearia officinalis,nadph,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MPVDKNLRDLEPGIHTDLEGRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQHQTSELWLKLLAHELRAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVLETLTPSEYMGFRDVLGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAGQARLREVLEAPSLYEEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPVFERIYENTDRYWREYSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTGGSSGVGFLQQALALTFFPELFDVRTSVGVDNRPPQGSADAGKR,seq_3110aed126d649f5,21.7,1.3364597338485296,s^(-1),wildtype,SABIO, +fold1_WT_idx001227,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1227,1.1.1.209,Mus musculus,epitestosterone,Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1,MFSAGHKIKGTVVLMPKNELEVNPDGSAVDNLNAFLGRSVSLQLISATKADAHGKGKVGKDTFLEGINTSLPTLGAGESAFNIHFEWDGSMGIPGAFYIKNYMQVEFFLKSLTLEAISNQGTIRFVCNSWVYNTKLYKSVRIFFANHTYVPSETPAPLVSYREEELKSLRGNGTGERKEYDRIYDYDVYNDLGNPDKSEKLARPVLGGSSTFPYPRRGRTGRGPTVTDPNTEKQGEVFYVPRDENLGHLKSKDALEIGTKSLSQIVQPAFESAFDLKSTPIEFHSFQDVHDLYEGGIKLPRDVISTIIPLPVIKELYRTDGQHILKFPQPHVVQVSQSAWMTDEEFAREMIAGVNPCVIRGLEEFPPKSNLDPAIYGDQSSKITADSLDLDGYTMDEALGSRRLFMLDYHDIFMPYVRQINQLNSAKTYATRTILFLREDGTLKPVAIELSLPHSAGDLSAAVSQVVLPAKEGVESTIWLLAKAYVIVNDSCYHQLMSHWLNTHAAMEPFVIATHRHLSVLHPIYKLLTPHYRNNMNINALARQSLINANGIIETTFLPSKYSVEMSSAVYKNWVFTDQALPADLIKRGVAIKDPSTPHGVRLLIEDYPYAADGLEIWAAIKTWVQEYVPLYYARDDDVKNDSELQHWWKEAVEKGHGDLKDKPWWPKLQTLEDLVEVCLIIIWIASALHAAVNFGQYPYGGLIMNRPTASRRLLPEKGTPEYEEMINNHEKAYLRTITSKLPTLISLSVIEILSTHASDEVYLGQRDNPHWTSDSKALQAFQKFGNKLKEIEEKLVRRNNDPSLQGNRLGPVQLPYTLLYPSSEEGLTFRGIPNSISI,seq_07f06fe435587bbd,0.81,-0.09151498112135023,s^(-1),wildtype,SABIO, +fold1_WT_idx001235,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1235,1.1.1.209,Mus musculus,nadp+,O=[N+]([O-])c1ccc(O)c(O)c1,MKKGVLRPGHIQLRVLNLESALAHYRDLLGLIEVDRDDFGRVYLKAWTEVDKFSLVLREADEPGMDFMGFKVVDEDALRQLERDLMAYGCAVEQLPAGELNSCGRRVRFQAPSGHHFELYADKEYTGKWGVNEVNPEAWPRDLKGMAAVRFDHALMYGDELPATYDLFTKVLGFYLAEQVLDENGTRVAQFLSLSTKAHDVAFIHHPEKGRLHHVSFHLETWEDVLRAADLISMTDTSIDIGPTRHGLTHGKTIYFFDPSGNRNEVFCGGDYNYPDHKPVTWTTDQLGKAIFYHDRILNERFMTVLT,seq_d65afb3956cd8553,1.4,0.14612803567823798,s^(-1),wildtype,SABIO, +fold1_MD_idx001244,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1244,1.1.1.209,Mus musculus,"17alpha,21-dihydroxy-5beta-pregnane-3,11,20-trione",[S-2],MASRIAKDVTELIGNTPLVYLNNVAEGCVGRVAAKLEMMEPCSSVKDRIGFSMISDAEKKGLIKPGESVLIEPTSGNTGVGLAFTAAAKGYKLIITMPASMSTERRIILLAFGVELVLTDPAKGMKGAIAKAEEILAKTPNGYMLQQFENPANPKIHYETTGPEIWKGTGGKIDGFVSGIGTGGAITGAGKYLKEQNANVKLYGVEPVESAILSGGKPGPHKIQGIGAGFIPSVLNVDLIDEVVQVSSDESIDMARQLALKEGLLVGISSGAAAAAAIKLAQRPENAGKLFVAIFPSFGERYLSTVLFDATRKEAEAMTFEA,seq_6035b73d1e58eb44,1.44,0.15836249209524964,s^(-1),wildtype,SABIO, +fold1_MD_idx001246,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1246,1.1.1.209,Mus musculus,"5beta-androstane-3,17-dione",[S-2],MASRIAKDVTELIGNTPLVYLNNVAEGCVGRVAAKLEMMEPCSSVKDRIGFSMISDAEKKGLIKPGESVLIEPTAGNTGVGLAFTAAAKGYKLIITMPASMSTERRIILLAFGVELVLTDPAKGMKGAIAKAEEILAKTPNGYMLQQFENPANPKIHYETTGPEIWKGTGGKIDGFVSGIGTGGTITGAGKYLKEQNANVKLYGVEPVESAILSGGKPGPHKIQGIGAGFIPSVLNVDLIDEVVQVSSDESIDMARQLALKEGLLVGISSGAAAAAAIKLAQRPENAGKLFVAIFPSFGERYLSTVLFDATRKEAEAMTFEA,seq_61657e48ff819068,20.2,1.3053513694466239,s^(-1),wildtype,SABIO, +fold1_WT_idx001246,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1246,1.1.1.209,Mus musculus,"5beta-androstane-3,17-dione",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,MKTLCTHSLPKEKMPYLLRSGEGERYLFGRQVATVMANGRSTGDLFEIVLLSGGKGDAFPLHVHKDTHEGILVLDGKLELTLDGERYLLISGDYANIPAGTPHSYRMQSHRTRLVSYTMKGNVAHLYSVIGNPYDHAEHPPYASEEVSNERFAEAAAVADIVFLDEAKPACSAKLAELTELPDGAVPYVLESGEGDRLLTGDQLHRIVAAQKNTDGQFIVVSSEGPKGDRIVDHYHEYHTETFYCLEGQMTMWTDGQEIQLNPGDFLHVPANTVHSYRLDSHYTKMVGVLVPGLFEPFFRTLGDPYEGHIFPCEPQALRFDRILQNIEALDLKVMKP,seq_849e49a0e64257c8,3.75,0.5740312677277188,s^(-1),wildtype,SABIO, +fold1_MD_idx001247,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1247,1.1.1.209,Mus musculus,"5beta-androstane-3,17-dione",[S-2],MASRIAKDVTELIGNTPLVYLNNVAEGCVGRVAAKLEMMEPCSSVKDRIGFSMISDAEKKGLIKPGESVLIEPTTGNTGVGLAFTAAAKGYKLIITMPASMSTERRIILLAFGVELVLTDPAKGMKGAIAKAEEILAKTPNGYMLQQFENPANPKIHYETTGPEIWKGTGGKIDGFVSGIGTGGTITGAGKYLKEQNANVKLYGVEPVESAILSGGKPGPHKIQGIGAGFIPSVLNVDLIDEVVQVSSDESIDMARQLALKEGLLVGISSGAAAAAAIKLAQRPENAGKLFVAIFPSFGERYLSTVLFDATRKEAEAMTFEA,seq_0a298c840759fd86,82.7,1.9175055095525466,s^(-1),wildtype,SABIO, +fold1_WT_idx001249,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1249,1.1.1.209,Mus musculus,3beta-hydroxyandrost-5-en-17-one,CCCCC[C@@H](/C=C/C=C\CCCCCCCC(=O)O)OO,MGRYRIRVATGAWLFSGSYNRVQLWLVGTRGEAELELQLRPARGEEEEFDHDVAEDLGLLQFVRLRKHHWLVDDAWFCDRITVQGPGACAEVAFPCYRWVQGEDILSLPEGTARLPGDNALDMFQKHREKELKDRQQIYCWATWKEGLPLTIAADRKDDLPPNMRFHEEKRLDFEWTLKAGALEMALKRVYTLLSSWNCLEDFDQIFWGQKSALAEKVRQCWQDDELFSYQFLNGANPMLLRRSTSLPSRLVLPSGMEELQAQLEKELQNGSLFEADFILLDGIPANVIRGEKQYLAAPLVMLKMEPNGKLQPMVIQIQPPNPSSPTPTLFLPSDPPLAWLLAKSWVRNSDFQLHEIQYHLLNTHLVAEVIAVATMRCLPGLHPIFKFLIPHIRYTMEINTRARTQLISDGGIFDKAVSTGGGGHVQLLRRAAAQLTYCSLCPPDDLADRGLLGLPGALYAHDALRLWEIIARYVEGIVHLFYQRDDIVKGDPELQAWCREITEVGLCQAQDRGFPVSFQSQSQLCHFLTMCVFTCTAQHAAINQGQLDWYAWVPNAPCTMRMPPPTTKEDVTMATVMGSLPDVRQACLQMAISWHLSRRQPDMVPLGHHKEKYFSGPKPKAVLNQFRTDLEKLEKEITARNEQLDWPYEYLKPSCIENSVTI,seq_f2b7e56a5de014d4,2.89,0.4608978427565479,s^(-1),wildtype,SABIO, +fold1_WT_idx001250,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1250,1.1.1.209,Mus musculus,3beta-hydroxyandrost-5-en-17-one 3-sulfate,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-],MGLYRIRVSTGASLYAGSNNQVQLWLVGQHGEAALGKRLWPARGKETELKVEVPEYLGPLLFVKLRKRHLLKDDAWFCNWISVQGPGAGDEVRFPCYRWVEGNGVLSLPEGTGRTVGEDPQGLFQKHREEELEERRKLYRWGNWKDGLILNMAGAKLYDLPVDERFLEDKRVDFEVSLAKGLADLAIKDSLNVLTCWKDLDDFNRIFWCGQSKLAERVRDSWKEDALFGYQFLNGANPVVLRRSAHLPARLVFPPGMEELQAQLEKELEGGTLFEADFSLLDGIKANVILCSQQHLAAPLVMLKLQPDGKLLPMVIQLQLPRTGSPPPPLFLPTDPPMAWLLAKCWVRSSDFQLHELQSHLLRGHLMAEVIVVATMRCLPSIHPIFKLIIPHLRYTLEINVRARTGLVSDMGIFDQIMSTGGGGHVQLLKQAGAFLTYSSFCPPDDLADRGLLGVKSSFYAQDALRLWEIIYRYVEGIVSLHYKTDVAVKDDPELQTWCREITEIGLQGAQDRGFPVSLQARDQVCHFVTMCIFTCTGQHASVHLGQLDWYSWVPNAPCTMRLPPPTTKDATLETVMATLPNFHQASLQMSITWQLGRRQPVMVAVGQHEEEYFSGPEPKAVLKKFREELAALDKEIEIRNAKLDMPYEYLRPSVVENSVAI,seq_89dc31319810b0d0,8.1,0.9084850188786497,s^(-1),wildtype,SABIO, +fold1_WT_idx001258,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1258,1.1.1.209,Mus musculus,(1s)-(+)-camphorquinone,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MALSKISPTEGSRRILEDHHIDEDVGFALPHPLVELPDAYSPWVLVARNLPVLIENGQLREEVEKLPTLSTDGLRGHRLQRLAHLALGYITMAYVWNRGDDDVRKVLPRNIAVPYCELSEKLGLPPILSYADCVLANWKKKDPNGPMTYENMDILFSFPGGDCDKGFFLVSLLVEIAASPAIKAIPTVSSAVERQDLKALEKALHDIATSLEKAKEIFKRMRDFVDPDTFFHVLRIYLSGWKCSSKLPEGLLYEGVWDTPKMFSGGSAGQSSIFQSLDVLLGIKHEAGKESPAEFLQEMREYMPPAHRNFLFFLESAPPVREFVISRHNEDLTKAYNECVNGLVSVRKFHLAIVDTYIMKPSKKKPTDGDKSEEPSNVESRGTGGTNPMTFLRSVKDTTEKALLSWP,seq_8ff615cad7527de9,14.545,1.162713725583078,s^(-1),wildtype,SABIO, +fold1_MD_idx001259,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1259,1.1.1.209,Mus musculus,"9,10-phenanthroquinone",C=C(C)CCOP(=O)(O)OP(=O)(O)O,MTGLYELVWRVLHALLCLHRTLTSWLRVRFGTWNWIWRRCCRAASAAVLAPLGFTLRKPPAVGRNRRHHRHPRGGSCLAAAHHRMRWRADGRSLEKLPVHMGLVITEVEQEPSFSDIASLVVWCMAVGISYISVYDHQGIFKRNNSRLMDEILKQQQELLGLDCSKYSPEFANSNDKDDQVLNCHLAVKVLSPEDGKADIVRAAQDFCQLVAQKQKRPTDLDVDTLASLLSSNGCPDPDLVLKFGPVDSTLGFLPWHIRLTEIVSLPSHLNISYEDFFSALRQYAACEQHLGK,seq_af1a16da7820c063,0.12,-0.9208187539523752,s^(-1),wildtype,SABIO, +fold1_MD_idx001263,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1263,1.1.1.209,Mus musculus,4-nitroacetophenone,C=C(C)CCOP(=O)(O)OP(=O)(O)O,MNLEKINELTAQDMAGVNAAILEQLNSDVQLINQLGYYIVSGGGKRIRPMIAVLAARAVGYEGNAHVTIAALIEFIHTATLLHDDVVDESDMARGKATANAAFGNAASVLVGDFIYTRAFQMMTSLGSLKVLEVMSEAVNVIAEGEVLQLMNVNDPDITEENYMRVIYSKTARLFEAAAQCSGILAGCTPEEEKGLQDYGRYLGTAFQLIDDLLDYNADGEQLGKNVGDDLNEGKPTLPLLHAMHHGTPEQAQMIRTAIEQGNGRHLLEPVLEAMNACGSLEWTRQRAEEEADKAIAALQVLPDTPWREALIGLAHIAVQRDR,seq_d609aed395e196a0,0.00012,-3.9208187539523753,s^(-1),wildtype,SABIO, +fold1_WT_idx001264,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1264,1.1.1.209,Mus musculus,4-nitroacetophenone,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MRYTPEVSLDEYGVSLQNGFLPHSPPLKTMESPYYWPWEHIVSDLPDHIRFRTIRQAVETLPVLSTSKLQGEPEWRRAYLLLAYLTHAYIWGGEKPKDVLPPAISSPFLEVSSHLELPPCATYAALNLWNYATSDPNADLTDPDLLSVTASFTGTKDEEWFLMISVALEAKGAQLIPLMLDTIHAVSIDDAQLACDSLLALSEGLKELRKLLERMYEKNRPSVFYHQLRPLLAGSKNMASAGLPNGVFYDIGDGQGQWHQYSGGSNAQSSLIQTFDIFLGVEHIATGGMKTNDAVQPRAKNGFMQEMRNYMPGPHRRFLEMLTRVSNVRAYALSHKANSPIRDAYNAAVMSLGVFRDSHIQIVTRYIIMAAKAKPPTNESTQVNLATSTTTHMRDKNEKLTGGIHGTGGTDLIPFLKQTRDTTKATASYD,seq_6e4df0e0c66560ac,31.88667,1.50360916721608,s^(-1),wildtype,SABIO, +fold1_MD_idx001285,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1285,1.1.1.21,Homo sapiens,nadph,NCCCC(=O)O,MNSNKELMQRRSQAIPRGVGQIHPIFADRAENCRVWDVEGREYLDFAGGQAVLNTGHLHPKVVAAVEAQLKKLSHTCFQVLAYEPYLELCEIMNQKVPGDFAKKTLLVTTGSEAVENAVKIARAATKRSGTIAFSGAYHGRTHYTLALTGKVNPYSAGMGLMPGHVYRALYPCPLHGISEDDAIASIHRIFKNDAAPEDIAAIVIEPVQGEGGFYASSPAFMQRLRALCDEHGIMLIADEVQSGAGRTGTLFAMEQMGVAPDLTTFAKSIAGGFPLAGVTGRAEVMDAVAPGGLGGTYAGNPIACVAALEVLKVFEQENLLQKANDLGQKLKDGLLAIAEKHPEIGDVRGLGAMIAIELFEDGDHNKPDAKLTAEIVARARDKGLILLSCGPYYNVLRILVPLTIEDAQIRQGLEIISQCFDEAKQ,seq_9c31ffb26b9b0cf5,13.5,1.130333768495006,s^(-1),wildtype,SABIO, +fold1_MD_idx001287,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1287,1.1.1.21,Homo sapiens,nadph,O=C([O-])CCC(=O)[O-],MNSNKELMQRRSQAIPRGVGQIHPIFADRAENCRVWDVEGREYLDFAGGIAVLNTGHLHPKVVAAVEAQLKKLSHTCFQVLAYEPYLELCEIMNQKVPGDFAKKTLLVTTGSEAVENAVKIARAATKRSGTIAFSGAYHGRTHYTLALTGKVNPYSAGMGLMPGHVYRALYPCPLHGISEDDAIASIHRIFKNDAAPEDIAAIVIEPVQGEGGFYASSPAFMQRLRALCDEHGIMLIADEAQSGAGRTGTLFAMEQMGVAPDLTTFAKSIAGGFPLAGVTGRAEVMDAVAPGGLGGTYAGNPIACVAALEVLKVFEQENLLQKANDLGQKLKDGLLAIAEKHPEIGDVRGLGAMIAIELFEDGDHNKPDAKLTAEIVARARDKGLILLSCGPYYNVLRILVPLTIEDAQIRQGLEIISQCFDEAKQ,seq_955c0ff3fd3dc4f5,1.93,0.28555730900777376,s^(-1),wildtype,SABIO, +fold1_WT_idx001289,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1289,1.1.1.21,Homo sapiens,nadph,CCCC[N+](=O)[O-],MHFPGHSSKKEESAQAALTKLNSWFPTTKNPVIISAPMYLIANGTLAAEVSKAGGIGFVAGGSDFRPGSSHLTALSTELASARSRLGLTDRPLTPLPGIGVGLILTHTISVPYVTDTVLPILIEHSPQAVWLFANDPDFEASSEPGAKGTAKQIIEALHASGFVVFFQVGTVKDARKAAADGADVIVAQGIDAGGHQLATGSGIVSLVPEVRDMLDREFKEREVVVVAAGGVADGRGVVGALGLGAEGVVLGTRFTVAVEASTPEFRRKVILETNDGGLNTVKSHFHDQINCNTIWHNVYDGRAVRNASYDDHAAGVPFEENHKKFKEAASSGDNSRAVTWSGTAVGLIKDQRPAGDIVRELREEAKERIKKIQAFAA,seq_71187de82e7fd6f7,6.2,0.7923916894982539,s^(-1),wildtype,SABIO, +fold1_MD_idx001293,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1293,1.1.1.21,Homo sapiens,nadph,O=C(O)CCC(=O)C(=O)O,MSSTHQLVSSMISSSSSTFLAPSNFNLRTRNACLPMAKRVNTCKCVATPQEKIEYKTKVSRNSNMSKLQAGYLFPEIARRRSAHLLKYPDAQVISLGIGDTTEPIPEVITSAMAKKAHELSTIEGYSGYGAEQGAKPLRAAIAKTFYGGLGIGDDDVFVSDGAKCDISRLQVMFGSNVTIAVQDPSYPAYVDSSVIMGQTGQFNTDVQKYGNIEYMRCTPENGFFPDLSTVGRTDIIFFCSPNNPTGAAATREQLTQLVEFAKKNGSIIVYDSAYAMYMSDDNPRSIFEIPGAEEVAMETASFSKYAGFTGVRLGWTVIPKKLLYSDGFPVAKDFNRIICTCFNGASNISQAGALACLTPEGLEAMHKVIGFYKENTNIIIDTFTSLGYDVYGGKNASYVWVHFPNQSSWDVFAEILEKTHVVTTPGSGFGPGGEGFVRVSAFGHRENILEACRRFKQLYK,seq_dba0e21a69cea512,1.87,0.27184160653649897,s^(-1),wildtype,SABIO, +fold1_MD_idx001297,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1297,1.1.1.21,Homo sapiens,nadph,N[C@@H](CCCC(=O)O)C(=O)O,MKPLSWSEAFGKGAGRIQAETIRELLKLTQRPGILSFAGGLPAPELFPKEEAAEAAARILREKGEVALQYSPTEGYAPLRAFVAEWIGVRPEEVLITTGSQQALDLVGKVFLDEGSPVLLEAPSYMGAIQAFRLQGPRFLTVPAGEEGPDLDALEEVLKRERPRFLYLIPSFQNPTGGLTPLPARKRLLQMVMERGLVVVEDDAYRELYFGEARLPSLFELAREAGYPGVIYLGSFSKVLSPGLRVAFAVAHPEALQKLVQAKQGADLHTPMLNQMLVHELLKEGFSERLERVRRVYREKAQAMLHALDREVPKEVRYTRPKGGMFVWMELPKGLSAEGLFRRALEENVAFVPGGPFFANGGGENTLRLSYATLDREGIAEGVRRLGRALKGLLALV,seq_dc64438a39a1fe34,0.04,-1.3979400086720375,s^(-1),wildtype,SABIO, +fold1_MD_idx001300,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1300,1.1.1.21,Homo sapiens,nadph,O=C(O)CCC(=O)C(=O)O,MKPLSWSEAFGKGAGRIQASTIQELLKLTQRPGILSFAGGLPAPELFPKEEAAEAAARILREKGEVALQYSPTEGYAPLRAFVAEWIGVRPEEVLITTGSQQALDLVGKVFLDEGSPVLLEAPSYMGAIQAFRLQGPRFLTVPAGEEGPDLDALEEVLKRERPRFLYLIPSFQNPTGGLTPLPARKRLLQMVMERGLVVVEDDAYRELYFGEARLPSLFELAREAGYPGVIYLGSFSKVLSPGLRVAFAVAHPEALQKLVQAKQGADLHTPMLNQMLVHELLKEGFSERLERVRRVYREKAQAMLHALDREVPKEVRYTRPKGGMFVWMELPKGLSAEGLFRRALEENVAFVPGGPFFANGGGENTLRLSYATLDREGIAEGVRRLGRALKGLLALV,seq_590cb4fc9e4b5fda,0.083,-1.080921907623926,s^(-1),wildtype,SABIO, +fold1_WT_idx001304,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1304,1.1.1.21,Homo sapiens,nadph,COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341,METPILIKLGNGLSIPSVQELAKLTLAEIPSRYTCTGESPLNNIGASVTDDETVPVIDLQNLLSPEPVVGKLELDKLHSACKEWGFFQLVNHGVDALLMDNIKSEIKGFFNLPMNEKTKYGQQDGDFEGFGQPYIESEDQRLDWTEVFSMLSLPLHLRKPHLFPELPLPFRETLESYLSKMKKLSTVVFEMLEKSLQLVEIKGMTDLFEDGLQTMRMNYYPPCPRPELVLGLTSHSDFSGLTILLQLNEVEGLQIRKEERWISIKPLPDAFIVNVGDILEIMTNGIYRSVEHRAVVNSTKERLSIATFHDSKLESEIGPISSLVTPETPALFKRGRYEDILKENLSRKLDGKSFLDYMRM,seq_68279fa718d0ff43,0.011,-1.958607314841775,s^(-1),wildtype,SABIO, +fold1_MD_idx001309,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1309,1.1.1.21,Homo sapiens,nadph,C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O,MKTLSPAVITLLWRQDAAEFYFSRLSHLPWAMLLHSGYADHPYSRFDIVVAEPICTLTTFGKETVVSESEKRTTTTDDPLQVLQQVLDRADIRPTHNEDLPFQGGALGLFGYDLGRRFESLPEIAEQDIVLPDMAVGIYDWALIVDHQRHTVSLLSHNDVNARRAWLESQQFSPQEDFTLTSDWQSNMTREQYGEKFRQVQEYLHSGDCYQVNLAQRFHATYSGDEWQAFLQLNQANRAPFSAFLRLEQGAILSLSPERFILCDNSEIQTRPIAGTLPRLPDPQEDSKQAVKLANSAKDRAENLMIVDLMRNDIGRVAVAGSVKVPELFVVEPFPAVHHLVSTITAQLPEQLHASDLLRAAFPGGSITGAPKVRAMEIIDELEPQRRNAWCGSIGYLSFCGNMDTSITIRTLTAINGQIFCSAGGGIVADSQEEAEYQETFDKVNRILKQLEK,seq_745604a85c3c4a06,0.033,-1.4814860601221125,s^(-1),wildtype,SABIO, +fold1_MD_idx001314,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1314,1.1.1.21,Homo sapiens,nadph,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MQEIIDQFAIDKEKMEIIVSKLLEEMENGLQDKPSTLQMLPTYAPIPTGKEVGTFMGIDVGGTNLRVLLLEIPEPGVRGELKSVECIMPKTSTTVDQFFGFIAQKIKEFVENNNLKEKEIKAGLTFSFAVEQIAIDKGIQQSWTKGWDVKESIGKDIVEIFHNQLAKINVNNIRIVAFINDTTGTFANLAYDDASCGMGLIFGTGTNGCYIEKTSNFAASKLKSVYKEDYMIVNTEWGGLQFPELGLNRFDDMINDVSVNKDQQRYEKMSSGIYMGWLARLAIRELIEKKVIFERYADAEVFSNSPDDTQFNDKKKYSSRHTEIVEDTSPELSRVDTILKSLGVNDSTLEERKILKAITEAVVKRAAYLSAAATVALYRKMVPYMKERTTAGIDGTVYEKSVPFKRFYLEAIRLLQPKENFTCQLSKDGSGLGAVIVAAAVACKH,seq_99d3a470b4bed7f7,102.0,2.0086001717619175,s^(-1),wildtype,SABIO, +fold1_WT_idx001317,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1317,1.1.1.21,Homo sapiens,nadph,Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl,MSTYPINAPGQSADAAVLIVGGGPTGLIAANELLRRGVSCRMIDRLPVAHQTSKSCTIHARSMEMMEHIGIAARYIETGVRSNGFTFNFENTDANALLDFSVLPGRYPFITIYNQNETERVLRHDLEATYSFQPEWGTQLLALNQDENGIRADLRLKDGTKQTISPRWVIGADGVRSRVRECLGIAYEGEDYEENVLQMMDVGIQDFEAGDDWIHYFIGQDKFVFVTKLPGSNYRVIISDLGGANKSNLEETREAFQGYLSSFDDHATLDEPRWATKWRVWKRMATAYRKGNVFLAGDAAHCHSPSGGSGMNVGMQDAFNLGWKIAMVERGEAKPDLLDTYHTERTPVAQQLLEGTHAMHEIIMGHGKGLTDRIELTQAPGWHDAATYRVSGMSYNYRDQLVSFNDDRLAGPSAGDRIPDAELAPRIRLFDLVRNTRPTLLVAPATEAEVAEAEKLRDLIREQWPLVKPVLVRPQGSEESIEGDVHVDSYGQLKREWGDNAKGWAALLRPDNYIHARAGLDRGDLLVQAIDAMLVRCA,seq_eb5d2d5dea87810a,2.76,0.4409090820652177,s^(-1),wildtype,SABIO, +fold1_MD_idx001320,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1320,1.1.1.21,Homo sapiens,nadph,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSGASSSEQNNNSYETKTPNLRMSEKKCSWASYMTNSPTLIVMIGLPARGKTYVSKKLTRYLNWIGVPTKVFNLGVYRREAVKSYKSYDFFRHDNEEAMKIRKQCALVALEDVKAYLTEENGQIAVFDATNTTRERRDMILNFAEQNSFKVFFVESVCDDPDVIAANILEVKVSSPDYPERNRENVMEDFLKRIECYKVTYRPLDPDNYDKDLSFIKVINVGQRFLVNRVQDYIQSKIVYYLMNIHVQPRTIYLCRHGESEFNLLGKIGGDSGLSVRGKQFAQALRKFLEEQEITDLKVWTSQLKRTIQTAESLGVPYEQWKILNEIDAGVCEEMTYAEIEKRYPEEFALRDQEKYLYRYPGGESYQDLVQRLEPVIMELERQGNVLVISHQAVMRCLLAYFLDKGADELPYLRCPLHTIFKLTPVAAGCKVETIKLNVEAVNTHRDKPTNNFPKNQTPVRMRRNSFTPLSSSNTIRRPRNYSVGSRPLKPLSPLRAQDMQEGAD,seq_f646ee3f6bd91fd8,1.5,0.17609125905568124,s^(-1),wildtype,SABIO, +fold1_WT_idx001326,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1326,1.1.1.21,Homo sapiens,nadph,CC(=O)c1ccc(O)cc1,MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFARTTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGKRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG,seq_71dfe7119ee469ec,10.1,1.0043213737826426,s^(-1),wildtype,SABIO, +fold1_MD_idx001327,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1327,1.1.1.21,Homo sapiens,nadph,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MLDDRARMEAAKKEKVEQILAEFQLQEEDLKKVMRRMQKEMDRGLRLETHEEASVKMLPTYVRSTPEGSEVGDFLSLDLGGTNFRVMLVKVGEGEEGQWSVKTKHQMYSIPEDAMTGTAEMLFDYISECISDFLDKHQMKHKKLPLGFTFSFPVRHEDIDKGILLNWTKGFKASGAEGNNVVGLLRDAIKRRGDFEMDVVAMVADTVATMISCYYEDHQCEVGMIVGTGCNACYMEEMQNVELVEGDEGRMCVNTEWGAFGDSGELDEFLLEYDRLVDESSANPGQQLYEKLIGGKYMGELVRLVLLRLVDENLLFHGEASEQLRTRGAFETRFVSQVESDTGDRKQIYNILSTLGLRPSTTDCDIVRRACESVSTRAAHMCSAGLAGVINRMRESRSEDVMRITVGVDGSVYKLHPSFKERFHASVRRLTPSCEITFIESEEGSGRGAALVSAVACKKACMLGQ,seq_1d7fb12104f016e2,5.6,0.7481880270062004,s^(-1),wildtype,SABIO, +fold1_WT_idx001327,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1327,1.1.1.21,Homo sapiens,nadph,CCC(=O)c1ccc(O)cc1,MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFARTTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGKRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG,seq_71dfe7119ee469ec,10.6,1.0253058652647702,s^(-1),wildtype,SABIO, +fold1_MD_idx001335,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1335,1.1.1.21,Homo sapiens,nadph,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MLDDRARMEAAKKEKVEQILAEFQLQEEDLKKVMRRMQKEMDRGLRLETHEEASVKMLPTYVRSTPEGSEVGDFLSLDLGGTNFRVMLVKVGEGEEGQWSVKTKHQMYSIPEDAMTGTAEMLFDYISECISDFLDKHQMKHKKLPLGFTFSFPVRHEDIDKGILLNWTKGFKASGAEGNNVVGLLRDAIKRRGDFEMDVVAMVNDTVATMISCCYEDHQCEVGMIVGTGCNACYMEEMQNVELVEGDEGRMCVNTEWGAFGDSGELDEFLLEYDRLVDESSANPGQQLYEKLIGGKYMGELVRLVLLRLVDENLLFHGEASEQLRTRGAFETRFVSQVESDTGDRKQIYNILSTLGLRPSTTDCDIVRRACESVSTRAAHMCSAGLAGVINRMRESRSEDVMRITVGVDGSVYKLHPSFKERFHASVRRLTPSCEITFIESEEGSGRGAALVSAVACKKACMLGQ,seq_13591f8071260223,24.0,1.3802112417116061,s^(-1),wildtype,SABIO, +fold1_WT_idx001335,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1335,1.1.1.21,Homo sapiens,nadph,O=Cc1ccc[nH]1,MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFARTTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGKRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG,seq_71dfe7119ee469ec,8.6,0.9344984512435677,s^(-1),wildtype,SABIO, +fold1_MD_idx001336,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1336,1.1.1.21,Homo sapiens,nadph,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSALPQLYIQCNPLLDVSAPVDDAFLEKYKVQKTSACLMEEIHKGIFEELEQHPNVTYVPGGSGLNTARVAQWIAQAPKSSLFNYVGCASDDKYGKILKEAAEKNGVNMHLEYTTKAPTGSCAVCISGKDASLVANLSAANLLSADHMHSSDVVETLKGCQLYYLTGFTLTIDVNYVLQVAEAARASGGQFMMNLSAPFVLQYFTESFNKAAPYLDVIFGNEVEAKALADAMKWNPASTHNLAKKAAMELPYSGTRDRIVDFTQGSQPTVYATRSGKTGSVTVQPIAHDIIVDLNGAGDAFVGGFLAAYAMSCSIQRCCEVGNYAAGVIIQHNGCTYPEKPSISP,seq_612f662d77ff38b7,0.065,-1.1870866433571443,s^(-1),wildtype,SABIO, +fold1_MD_idx001339,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1339,1.1.1.21,Homo sapiens,nadph,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSALPQLYIQCNPLLDVSAPVDDAFLEKYKVQKTSACLMEEIHKGIFEELEQHPNVTYVPGGSGLNTAKVAQWIAQAPKSSLFNYVGCASDDKYGKILKEAAEKNGVNMHLEYTTKAPTGSCAVCISGKDASLVANLSAANLLSADHMHSSDVVETLKGCQLYYLTGFTLTIDVNYVLQVAEAARASGGQFMMNLSAPFVLQYFTESFNKAAPYLDVIFGNEVEAKALADAMKWNPASTHNLAKKAAMELPYSGTRDRIVDFTQGSQPTVYATRSGKTGSVTVQPIAHDIIVDLNGAGDAFVGGFLAAYAMSCSIQRCCEVGNYAAGVIIQHNGCTYPEKPSISP,seq_3cfebc162636a9e6,0.007666667,-2.115393399819701,s^(-1),wildtype,SABIO, +fold1_MD_idx001343,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1343,1.1.1.21,Homo sapiens,nadph,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MASYPCHQHASAFDQAARSRGHSNRRTALRPRRQQEATEVRLEQKMPTLLRVYIDGPLGMGKTTTTQLLVALGSRDDIVYVPEPMTYWQVLGASETIANIYTTQHRLDQGEISAGDAAVVMTSAQITFGMPYAVTDAVLAPHIGGEAGSSHAPPPALTLIFDRHPIAALLCFPAARYLMGSMTPQAVLAFVALIPPTLPGTNIVLGALPEDRHIDRLAKRQRPGERLDLAMLAAIRRVYGLLANTVRYLQGGGSWREDWGQLSGTAVPPQGAEPQSNAGPRPHIGDTLFTLFRAPELLAPNGDLYNVFAWALDVLAKRLRPMHVFILDYDQSPAGCRDALLQLTSGMVQTHVTTPGSIPTICDLARTFAREMGEAN,seq_b6fcae275f327e35,0.04,-1.3979400086720375,s^(-1),wildtype,SABIO, +fold1_MD_idx001350,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1350,1.1.1.21,Homo sapiens,nadph,Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O,MSGKLTVITGPMYSGKTTELLSFVEIYKLGKKKVAVFKPKIDSRYHSTMIVSASGNGVEAHVIERPEEMRKYIEEDTRGVFIDEVQFFNPSLFEVVKDLLDRGIDVFCAGLDLTHKQNPFETTALLLSLADTVIKKKAVCHRCGEYNATLTLKVAGGEEEIDVGGQEKYIAVCRDCYNTLKKRV,seq_5b11e33132885aa9,0.51,-0.2924298239020636,s^(-1),wildtype,SABIO, +fold1_WT_idx001357,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1357,1.1.1.21,Homo sapiens,nadph,CCOc1ccc2nc3ccc(=O)cc-3oc2c1,MALSQSVPFSATELLLASAIFCLVFWVLKGLRPRVPKGLKSPPEPWGWPLLGHVLTLGKNPHLALSRMSQRYGDVLQIRIGSTPVLVLSRLDTIRQALVRQGDDFKGRPDLYTSTLITDGQSLTFSTDSGPVWAARRRLAQNALNTFSIASDPASSSSCYLEEHVSKEAKALISRLQELMAGPGHFDPYNQVVVSVANVIGAMCFGQHFPESSDEMLSLVKNTHEFVETASSGNPLDFFPILRYLPNPALQRFKAFNQRFLWFLQKTVQEHYQDFDKNSVRDITGALFKHSKKGPRASGNLIPQEKIVNLVNDIFGAGFDTVTTAISWSLMYLVTKPEIQRKIQKELDTVIGRERRPRLSDRPQLPYLEAFILETFRHSSFLPFTIPHSTTRDTTLNGFYIPKKCCVFVNQWQVNHDPELWEDPSEFRPERFLTADGTAINKPLSEKMMLFGMGKRRCIGEVLAKWEIFLFLAILLQQLEFSVPPGVKVDLTPIYGLTMKHARCEHVQARLRFSIN,seq_4bfbd8c396c68f91,0.0185,-1.7328282715969863,s^(-1),wildtype,SABIO, +fold1_MD_idx001363,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1363,1.1.1.21,Homo sapiens,d-xylose,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MVKVYAPASSANMSVGFDVLGAAVTPVDGALLGDVVTVEAAETFSLNNLGRFADKLPSEPRENIVYQCWERFCQELGKQIPVAMTLEKNMPIGSGLGSSACSVVAALMAMNEHCGKPLNDTRLLALMGELEGRISGSILYDNVAPCFLGGMQLMIEENDIISQQVPGFDEWLWVLAYPGIKVSTAEARAILPAQYRRQDCIAHGRHLAGFIHACYSRQPELAAKLMKDVIAEPYRERLLPGFRQARQAVAEIGAVASGISGSGPTLFALCDKPETAQRVADWLGKNYLQNQEGFVHICRLDTAGARVLEN,seq_ffb6a6269e9fc1a6,2.51,0.3996737214810381,s^(-1),wildtype,SABIO, +fold1_WT_idx001376,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1376,1.1.1.21,Bos taurus,nadph,Cc1c2ccccc2c(C)c2c1ccc1ccccc12,MATSLSADSPQQLSSLSTQQTTLLLLFSVLAAVHLGQWLLRQWQRKPWSSPPGPFPWPLIGNAAAVGQASHLYFARLARRYGDVFQIRLGSCPVVVLNGESAIHQALVQQGSIFADRPPFASFRVVSGGRSLAFGHYSEHWKTQRRSAYSTMRAFSTRHPRSRGLLEGHALAEARELVAVLVRRCAGGAFLDPTQPVIVAVANVMSAVCFGCRYNHDDAEFLELLSHNEEFGRTVGAGSLVDVLPWLQLFPNPVRTTFRKFEQLNRNFSNFVLDKFLRHRESLVPGAAPRDMTDAFILSAEKKASGAPGDDSSGLDLEDVPATITDIFGASQDTLSTALLWLLILFTRYPDVQARVQAELDQVVGRDRLPCMSDQPNLPYVMAFLYESMRFSSFLPVTIPHATTANTFVLGYYIPKNTVVFVNQWSVNHDPAKWPNPEDFDPARFLDKDGFINKALASSVMIFSVGKRRCIGEELSKMLLFLFISILAHQCNFKANQNESSNMSFSYGLTIKPKSFRIHVSLRESMELLDNAVKKLQTEEGCK,seq_8d3764e50653eae5,0.138,-0.8601209135987634,s^(-1),wildtype,SABIO, +fold1_MD_idx001377,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1377,1.1.1.21,Bos taurus,nadph,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O,MAALRQPQVAELLAEARRAFREEFGAEPELAVSAPGRVNLIGEHTDYNQGLVLPMALELMTVLVGSPRKDGLVSLLTTSEGADEPQRLQFPLPTAQRSLEPGTPRWANYVKGVIQYYPAAPLPGFSAVVVSSVPLGGGLSSSASLEVATYTFLQQLCPDSGTIAARAQVCQQAEHSFAGMPCGIMDQFISLMGQKGHALLIDCRSLETSLVPLSDPKLAVLITNSNVRHSLASSEYPVRRRQCEEVARALGKESLREVQLEELEAARDLVSKEGFRRARHVVGEIRRTAQAAAALRRGDYRAFGRLMVESHRSLRDDYEVSCPELDQLVEAALAVPGVYGSRMTGGGFSGCTVTLLEASAAPHAMRHIQEHYGGTATFYLSQAADGAKVLCL,seq_7d1eddc2fe62f043,1.8,0.25527250510330607,s^(-1),wildtype,SABIO, +fold1_WT_idx001378,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1378,1.1.1.21,Bos taurus,nadph,CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,MDSLVVLVLCLSCLLLLSLWRQSSGRGKLPPGPTPLPVIGNILQIGIKDISKSLTNLSKVYGPVFTLYFGLKPIVVLHGYEAVKEALIDLGEEFSGRGIFPLAERANRGFGIVFSNGKKWKEIRRFSLMTLRNFGMGKRSIEDRVQEEARCLVEELRKTKASPCDPTFILGCAPCNVICSIIFHKRFDYKDQQFLNLMEKLNENIKILSSPWIQICNNFSPIIDYFPGTHNKLLKNVAFMKSYILEKVKEHQESMDMNNPQDFIDCFLMKMEKEKHNQPSEFTIESLENTAVDLFGAGTETTSTTLRYALLLLLKHPEVTAKVQEEIERVIGRNRSPCMQDRSHMPYTDAVVHEVQRYIDLLPTSLPHAVTCDIKFRNYLIPKGTTILISLTSVLHDNKEFPNPEMFDPHHFLDEGGNFKKSKYFMPFSAGKRICVGEALAGMELFLFLTSILQNFNLKSLVDPKNLDTTPVVNGFASVPPFYQLCFIPV,seq_40575e63939ceb3a,0.09833333,-1.0072992534633465,s^(-1),wildtype,SABIO, +fold1_WT_idx001391,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1391,1.1.1.21,Homo sapiens,hydroxyacetone,CC1=CC[C@@]23C[C@@H]1C(C)(C)[C@@H]2CC[C@H]3C,MQFFSLVSIFLFLSFLFLLRKWKNSNSQSKKLPPGPWKLPLLGSMLHMVGGLPHHVLRDLAKKYGPLMHLQLGEVSAVVVTSPDMAKEVLKTHDIAFASRPKLLAPEIVCYNRSDIAFCPYGDYWRQMRKICVLEVLSAKNVRSFSSIRRDEVLRLVNFVRSSTSEPVNFTERLFLFTSSMTCRSAFGKVFKEQETFIQLIKEVIGLAGGFDVADIFPSLKFLHVLTGMEGKIMKAHHKVDAIVEDVINEHKKNLAMGKTNGALGGEDLIDVLLRLMNDGGLQFPITNDNIKAIIFDMFAAGTETSSSTLVWAMVQMMRNPTILAKAQAEVREAFKGKETFDENDVEELKYLKLVIKETLRLHPPVPLLVPRECREETEINGYTIPVKTKVMVNVWALGRDPKYWDDADNFKPERFEQCSVDFIGNNFEYLPFGGGRRICPGISFGLANVYLPLAQLLYHFDWKLPTGMEPKDLDLTELVGVTAARKSDLMLVATPYQPSRE,seq_ba5dec3354d73a7c,0.1,-1.0,s^(-1),wildtype,SABIO, +fold1_WT_idx001398,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1398,1.1.1.21,Homo sapiens,phenylglyoxal,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C,MWELVALLLLTLAYLFWPKRRCPGAKYPKSLLSLPLVGSLPFLPRHGHMHNNFFKLQKKYGPIYSVRMGTKTTVIVGHHQLAKEVLIKKGKDFSGRPQMATLDIASNNRKGIAFADSGAHWQLHRRLAMATFALFKDGDQKLEKIICQEISTLCDMLATHNGQSIDISFPVFVAVTNVISLICFNTSYKNGDPELNVIQNYNEGIIDNLSKDSLVDLVPWLKIFPNKTLEKLKSHVKIRNDLLNKILENYKEKFRSDSITNMLDTLMQAKMNSDNGNAGPDQDSELLSDNHILTTIGDIFGAGVETTTSVVKWTLAFLLHNPQVKKKLYEEIDQNVGFSRTPTISDRNRLLLLEATIREVLRLRPVAPMLIPHKANVDSSIGEFAVDKGTEVIINLWALHHNEKEWHQPDQFMPERFLNPAGTQLISPSVSYLPFGAGPRSCIGEILARQELFLIMAWLLQRFDLEVPDDGQLPSLEGIPKVVFLIDSFKVKIKVRQAWREAQAEGST,seq_8f81f82191ff79c4,0.008716665,-2.059649644555475,s^(-1),wildtype,SABIO, +fold1_WT_idx001401,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1401,1.1.1.21,Homo sapiens,phenylglyoxal,C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12,MWKLWRAEEGAAALGGALFLLLFALGVRQLLKQRRPMGFPPGPPGLPFIGNIYSLAASSELPHVYMRKQSQVYGEIFSLDLGGISTVVLNGYDVVKECLVHQSEIFADRPCLPLFMKMTKMGGLLNSRYGRGWVDHRRLAVNSFRYFGYGQKSFESKILEETKFFNDAIETYKGRPFDFKQLITNAVSNITNLIIFGERFTYEDTDFQHMIELFSENVELAASASVFLYNAFPWIGILPFGKHQQLFRNAAVVYDFLSRLIEKASVNRKPQLPQHFVDAYLDEMDQGKNDPSSTFSKENLIFSVGELIIAGTETTTNVLRWAILFMALYPNIQGQVQKEIDLIMGPNGKPSWDDKCKMPYTEAVLHEVLRFCNIVPLGIFHATSEDAVVRGYSIPKGTTVITNLYSVHFDEKYWRDPEVFHPERFLDSSGYFAKKEALVPFSLGRRHCLGEHLARMEMFLFFTALLQRFHLHFPHELVPDLKPRLGMTLQPQPYLICAERR,seq_23eefe4961684291,0.01016667,-1.9928212729812667,s^(-1),wildtype,SABIO, +fold1_WT_idx001407,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1407,1.1.1.21,Sus scrofa,glyceraldehyde,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O,MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSIIFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQMEYLDMVVNETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFSKKNKDNIDPYIYTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLGGLLQPEKPVVLKVESRDGTVSGA,seq_196728683f61132c,1.3,0.11394335230683679,s^(-1),wildtype,SABIO, +fold1_WT_idx001409,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1409,1.1.1.21,Sus scrofa,d-xylose,Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1,MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSIIFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQMEYLDMVVNETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFSKKNKDNIDPYIYTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLGGLLQPEKPVVLKVESRDGTVSGA,seq_196728683f61132c,0.045,-1.3467874862246563,s^(-1),wildtype,SABIO, +fold1_MD_idx001413,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1413,1.1.1.21,Homo sapiens,4-hydroxy-2-nonenal,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKVLVINAGTSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,seq_6c3eeb0d3be514dd,107.0,2.0293837776852097,s^(-1),wildtype,SABIO, +fold1_MD_idx001415,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1415,1.1.1.21,Homo sapiens,4-bromophenylglyoxal,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKVLVINAGSTSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,seq_5f2a2acd9606db94,191.0,2.2810333672477277,s^(-1),wildtype,SABIO, +fold1_WT_idx001418,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1418,1.1.1.21,Homo sapiens,1-naphthaldehyde,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MWKLWRAEEGAAALGGALFLLLFALGVRQLLKQRRPMGFPPGPPGLPFIGNIYSLAASSELPHVYMRKQSQVYGEIFSLDLGGISTVVLNGYDVVKECLVHQSEIFADRPCLPLFMKMTKMGGLLNSRYGRGWVDHRRLAVNSFRYFGYGQKSFESKILEETKFFNDAIETYKGRPFDFKQLITNAVSNITNLIIFGERFTYEDTDFQHMIELFSENVELAASASVFLYNAFPWIGILPFGKHQQLFRNAAVVYDFLSRLIEKASVNRKPQLPQHFVDAYLDEMDQGKNDPSSTFSKENLIFSVGELIIAGTETTTNVLRWAILFMALYPNIQGQVQKEIDLIMGPNGKPSWDDKCKMPYTEAVLHEVLRFCNIVPLGIFHATSEDAVVRGYSIPKGTTVITNLYSVHFDEKYWRDPEVFHPERFLDSSGYFAKKEALVPFSLGRRHCLGEHLARMEMFLFFTALLQRFHLHFPHELVPDLKPRLGMTLQPQPYLICAERR,seq_23eefe4961684291,0.0195,-1.709965388637482,s^(-1),wildtype,SABIO, +fold1_WT_idx001423,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1423,1.1.1.21,Candida tenuis,p-nitrobenzaldehyde,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MAAVVLENGVLSRKLSDFGQETSYIEDNSNQNGAISLIFSLKEEVGALAKVLRLFEENDINLTHIESRPSRLNKDEYEFFTYLDKRTKPVLGSIIKSLRNDIGATVHELSRDKEKNTVPWFPRTIQELDRFANQILSYGAELDADHPGFKDPVYRARRKQFADIAYNYRHGQPIPRVEYTEEEKQTWGTVFRTLKALYKTHACYEHNHIFPLLEKYCGFREDNIPQLEDVSQFLQTCTGFRLRPVAGLLSSRDFLGGLAFRVFHCTQYIRHGSKPMYTPEPDICHELLGHVPLFSDRSFAQFSQEIGLASLGAPDEYIEKLATIYWFTVEFGLCKEGDSIKAYGAGLLSSFGELQYCLSDKPKLLPLELEKTACQEYSVTEFQPLYYVAESFSDAKEKVRTFAATIPRPFSVRYDPYTQRVEVLDNTQQLKILADSINSEVGILCNALQKIKS,seq_4ca00a09673024c1,0.55,-0.2596373105057561,s^(-1),wildtype,SABIO, +fold1_MD_idx001426,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1426,1.1.1.21,Bos taurus,d-glucose,CC(=O)[O-],MKVLVINAGSASLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,seq_1f984425d87ab022,330.0,2.5185139398778875,s^(-1),wildtype,SABIO, +fold1_WT_idx001427,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1427,1.1.1.21,Bos taurus,d-glucose,N[C@@H](Cc1ccccc1)C(=O)O,MPTPSAPSPQPKGFRRAVSEQDAKQAEAVTSPRFIGRRQSLIEDARKEREAAAAAAAAAVASSEPGNPLEAVVFEERDGNAVLNLLFSLRGTKPSSLSRAVKVFETFEAKIHHLETRPAQRPLAGSPHLEYFVRFEVPSGDLAALLSSVRRVSDDVRSAREDKVPWFPRKVSELDKCHHLVTKFDPDLDLDHPGFSDQVYRQRRKLIAEIAFQYKHGEPIPHVEYTAEEIATWKEVYVTLKGLYATHACREHLEGFQLLERYCGYREDSIPQLEDVSRFLKERTGFQLRPVAGLLSARDFLASLAFRVFQCTQYIRHASSPMHSPEPDCCHELLGHVPMLADRTFAQFSQDIGLASLGASDEEIEKLSTVYWFTVEFGLCKQNGELKAYGAGLLSSYGELLHSLSEEPEVRAFDPDTAAVQPYQDQTYQPVYFVSESFNDAKDKLRNYASRIQRPFSVKFDPYTLAIDVLDSPHTIQRSLEGVQDELHTLAHALSAIS,seq_d6d9df851a78c4a6,1.6,0.2041199826559248,s^(-1),wildtype,BRENDA, +fold1_MD_idx001428,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1428,1.1.1.21,Bos taurus,d-glucose,CC(=O)[O-],MKVLVINAGSSSLRYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,seq_167bc015ec4d8f39,482.0,2.6830470382388496,s^(-1),wildtype,BRENDA, +fold1_MD_idx001433,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1433,1.1.1.21,Homo sapiens,glyceraldehyde,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPAHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,seq_dd23d0a3443b0c05,150.0,2.1760912590556813,s^(-1),wildtype,SABIO, +fold1_MD_idx001438,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1438,1.1.1.21,Homo sapiens,9-cis-retinal,CC(=O)OP(=O)(O)O,MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVAHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,seq_527b198a961bcb44,3869.0,3.587598729721245,s^(-1),wildtype,SABIO, +fold1_WT_idx001438,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1438,1.1.1.21,Homo sapiens,9-cis-retinal,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,MSLIATVGPTGGVKNRLNIVDFVKNEKFFTLYVRSLELLQAKEQHDYSSFFQLAGIHGLPFTEWAKERPSMNLYKAGYCTHGQVLFPTWHRTYLSVLEQILQGAAIEVAKKFTSNQTDWVQAAQDLRQPYWDWGFELMPPDEVIKNEEVNITNYDGKKISVKNPILRYHFHPIDPSFKPYGDFATWRTTVRNPDRNRREDIPGLIKKMRLEEGQIREKTYNMLKFNDAWERFSNHGISDDQHANSLESVHDDIHVMVGYGKIEGHMDHPFFAAFDPIFWLHHTNVDRLLSLWKAINPDVWVTSGRNRDGTMGIAPNAQINSETPLEPFYQSGDKVWTSASLADTARLGYSYPDFDKLVGGTKELIRDAIDDLIDERYGSKPSSGARNTAFDLLADFKGITKEHKEDLKMYDWTIHVAFKKFELKESFSLLFYFASDGGDYDQENCFVGSINAFRGTAPETCANCQDNENLIQEGFIHLNHYLARDLESFEPQDVHKFLKEKGLSYKLYSRGDKPLTSLSVKIEGRPLHLPPGEHRPKYDHTQARVVFDDVAVHVIN,seq_58aa359f3783d276,6.2,0.7923916894982539,s^(-1),wildtype,SABIO, +fold1_MD_idx001445,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1445,1.1.1.21,Homo sapiens,dimethylglyoxal,CCC(=O)[O-],MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTALEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,seq_11dad720cbc32e9a,8.5,0.9294189257142927,s^(-1),wildtype,SABIO, +fold1_WT_idx001455,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1455,1.1.1.213,Rattus norvegicus,5alpha-androstane-3alpha-ol-17-one,COc1ccccc1O,MSRQSISLRFPLLLLLLSPSPVFSADPGAPAPVNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPEIWTWLRTTLRPSPSFIHFLLTHGRWLWDFVNATFIRDTLMRLVLTVRSNLIPSPPTYNIAHDYISWESFSNVSYYTRILPSVPRDCPTPMDTKGKKQLPDAEFLSRRFLLRRKFIPDPQSTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDNLERQYQLRLFKDGKLKYQMLNGEVYPPSVEEAPVLMHYPRGIPPQSQMAVGQEVFGLLPGLMLYATIWLREHNRVCDLLKAEHPTWGDEQLFQTARLILIGETIKIVIEEYVQQLSGYFLQLKFDPELLFGAQFQYRNRIAMEFNQLYHWHPLMPDSFRVGPQDYSYEQFLFNTSMLVDYGVEALVDAFSRQPAGRIGGGRNIDHHILHVAVDVIKESRVLRLQPFNEYRKRFGMKPYTSFQELTGEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEMGAPFSLKGLLGNPICSPEYWKASTFGGEVGFNLVKTATLKKLVCLNTKTCPYVSFHVPDPRQEDRPGVERPPTEL,seq_4b37b103e77d7311,17.0,1.2304489213782739,s^(-1),wildtype,SABIO, +fold1_WT_idx001456,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1456,1.1.1.213,Rattus norvegicus,5alpha-androstane-3alpha-ol-17-one,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-],MLARALLLCAVLALSHTANPCCSHPCQNRGVCMSVGFDQYKCDCTRTGFYGENCSTPEFLTRIKLFLKPTPNTVHYILTHFKGFWNVVNNIPFLRNAIMSYVLTSRSHLIDSPPTYNADYGYKSWEAFSNLSYYTRALPPVPDDCPTPLGVKGKKQLPDSNEIVEKLLLRRKFIPDPQGSNMMFAFFAQHFTHQFFKTDHKRGPAFTNGLGHGVDLNHIYGETLARQRKLRLFKDGKMKYQIIDGEMYPPTVKDTQAEMIYPPQVPEHLRFAVGQEVFGLVPGLMMYATIWLREHNRVCDVLKQEHPEWGDEQLFQTSRLILIGETIKIVIEDYVQHLSGYHFKLKFDPELLFNKQFQYQNRIAAEFNTLYHWHPLLPDTFQIHDQKYNYQQFIYNNSILLEHGITQFVESFTRQIAGRVAGGRNVPPAVQKVSQASIDQSRQMKYQSFNEYRKRFMLKPYESFEELTGEKEMSAELEALYGDIDAVELYPALLVEKPRPDAIFGETMVEVGAPFSLKGLMGNVICSPAYWKPSTFGGEVGFQIINTASIQSLICNNVKGCPFTSFSVPDPELIKTVTINASSSRSGLDDINPTVLLKERSTEL,seq_5861ed3ca30854e8,49.9,1.69810054562339,s^(-1),wildtype,SABIO, +fold1_WT_idx001457,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1457,1.1.1.213,Rattus norvegicus,5alpha-androstane-3alpha-ol-17-one,C[N+](C)(C)[C@@H](Cc1cnc[nH]1)C(=O)[O-],MPSAESMTPSSALGQLKATGQHVLSKLQQQTSNADIIDIRRVAVEINLKTEITSMFRPKDGPRQLPTLLLYNERGLQLFERITYLEEYYLTNDEIKILTKHATEMASFIPSGAMIIELGSGNLRKVNLLLEALDNAGKAIDYYALDLSREELERTLAQVPSYKHVKCHGLLGTYDDGRDWLKAPENINKQKCILHLGSSIGNFNRSDAATFLKGFTDVLGPNDKMLIGVDACNDPARVYHAYNDKVGITHEFILNGLRNANEIIGETAFIEGDWRVIGEYVYDEEGGRHQAFYAPTRDTMVMGELIRSHDRIQIEQSLKYSKEESERLWSTAGLEQVSEWTYGNEYGLHLLAKSRMSFSLIPSVYARSALPTLDDWEALWATWDVVTRQMLPQEELLEKPIKLRNACIFYLGHIPTFLDIQLTKTTKQAPSEPAHFCKIFERGIDPDVDNPELCHAHSEIPDEWPPVEEILTYQETVRSRLRGLYAHGIANIPRNVGRAIWVGFEHELMHIETLLYMMLQSDKTLIPTHIPRPDFDKLARKAESERVPNQWFKIPAQEITIGLDDPEDGSDINKHYGWDNEKPPRRVQVAAFQAQGRPITNEEYAQYLLEKNIDKLPASWARLDNENISNGTTNSVSGHHSNRTSKQQLPSSFLEKTAVRTVYGLVPLKHALDWPVFASYDELAGCAAYMGGRIPTFEETRSIYAYADALKKKKEAERQLGRTVPAVNAHLTNNGVEITPPSSPSSETPAESSSPSDSNTTLITTEDLFSDLDGANVGFHNWHPMPITSKGNTLVGQGELGGVWEWTSSVLRKWEGFEPMELYPGYTADFFDEKHNIVLGGSWATHPRIAGRKSFVNWYQRNYPYAWVGARVVRDL,seq_ccc24770f99d8fc2,2.2683335,0.35570690672964445,s^(-1),wildtype,SABIO, +fold1_WT_idx001462,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1462,1.1.1.213,Rattus norvegicus,nad+,[Cu+2],MNLEKFVDELPIPEVAEPVKKNPRQTYYEIAMEEVFLKVHRGLPPTKLWTYNGSLPGPTIKANRNEKVKVKWMNKLPLKHFLPVDHTIHAGHHDEPEVKTVVHLHGGVTPASSDGYPEAWFSRDFEATGPFFEREVYEYPNHQQACTLWYHDHAMALTRLNVYAGLAGFYLISDAFEKSLELPKDEYDIPLMIMDRTFQEDGALFYPSRPNNTPEESDLPDPSIVPFFCGETILVNGKVWPYLEVEPRKYRFRILNASNTRTYELHLDNDATILQIGSDGGFLPRPVQHQSFSIAPAERFDVIIDFSAYENKTIVLKNTAGCGQEVNPETDANIMQFKVTRPLKGRAAKTLRPIFKPLPPLRPSRADNERTLTLTGTQDKYGRPILLLDNRFWNDPVTENPRLGSVEVWNIVNPTRGTHPIHLHLVQFRVIDRRPFDTDIYQSTGEIVYTGPNEAPPLHEQGYKDTIQAHAGEVIRIIARFVPYSGRYVWHCHILEHEDYDMMRPMDII,seq_bdb1af3a719b7435,0.32,-0.494850021680094,s^(-1),wildtype,SABIO, +fold1_WT_idx001467,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1467,1.1.1.213,Rattus norvegicus,nadph,[Cd+2],MTTAVTAAVSFPSTKTTSLSARSSSVISPDKISYKKVPLYYRNVSATGKMGPIRAQIASDVEAPPPAPAKVEKHSKKMEEGITVNKFKPKTPYVGRCLLNTKITGDDAPGETWHMVFSHEGEIPYREGQSVGVIPDGEDKNGKPHKLRLYSIASSALGDFGDAKSVSLCVKRLIYTNDAGETIKGVCSNFLCDLKPGAEVKLTGPVGKEMLMPKDPNATIIMLGTGTGIAPFRSFLWKMFFEKHDDYKFNGLAWLFLGVPTSSSLLYKEEFEKMKEKAPDNFRLDFAVSREQTNEKGEKMYIQTRMAQYAVELWEMLKKDNTYFYMCGLKGMEKGIDDIMVSLAAAEGIDWIEYKRQLKKAEQWNVEVY,seq_2cbfe12dd029749e,12.6,1.100370545117563,s^(-1),wildtype,SABIO, +fold1_WT_idx001471,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1471,1.1.1.213,Rattus norvegicus,"5alpha-androstane-3,17-dione",N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MSTSTFATSCTLLGNVRTTQASQTAVKSPSSLSFFSQVTKVPSLKTSKKLDVSAMAVYKVKLVGPEGEEHEFDAPDDAYILDAAETAGVELPYSCRAGACSTCAGKIESGSVDQSDGSFLDDGQQEEGYVLTCVSYPKSDCVIHTHKEGDLY,seq_5bf42022c7989a17,130.0,2.113943352306837,s^(-1),wildtype,SABIO, +fold1_WT_idx001472,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1472,1.1.1.213,Rattus norvegicus,"5beta-androstane-3,17-dione",N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,VAVGASKVLCMSVQQASRSKVSVAPLHLESAKEPPLNTYKPKEPFTATIVSVESLVGPKAPGETCHIVIDHGGNVPYWEGQSYGVIPPGENPKKPGAPQNVRLYSIASTRYGDNFDGRTGSLCVRRAVYYDPETGKEDPSKNGVCSNFLCNSKPGDKIQLTGPSGKIMLLPEEDPNATHIMIATGTGVAPFRGYLRRMFMEDVPNYRFGGLAWLFLGVANSDSLLYDEEFTSYLKQYPDNFRYDKALSREQKNRSGGKMYVQDKIEEYSDEIFKLLDGGAHIYFCGLKGMMPGIQDTLKKVAERRGESWDQKLAQLKKNKQWHVEVY,seq_4c00cbc83c5b310a,317.5,2.5017437296279943,s^(-1),wildtype,SABIO, +fold1_WT_idx001474,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1474,1.1.1.213,Rattus norvegicus,p-nitrobenzaldehyde,O=[N+]([O-])c1ccc(-[n+]2nc(-c3ccccc3)nn2-c2ccc(I)cc2)cc1.[Cl-],VAVGASKVLCMSVQQASRSKVSVAPLHLESAKEPPLNTYKPKEPFTATIVSVESLVGPKAPGETCHIVIDHGGNVPYWEGQSYGVIPPGENPKKPGAPQNVRLYSIASTRYGDNFDGRTGSLCVRRAVYYDPETGKEDPSKNGVCSNFLCNSKPGDKIQLTGPSGKIMLLPEEDPNATHIMIATGTGVAPFRGYLRRMFMEDVPNYRFGGLAWLFLGVANSDSLLYDEEFTSYLKQYPDNFRYDKALSREQKNRSGGKMYVQDKIEEYSDEIFKLLDGGAHIYFCGLKGMMPGIQDTLKKVAERRGESWDQKLAQLKKNKQWHVEVY,seq_4c00cbc83c5b310a,140.0,2.146128035678238,s^(-1),wildtype,SABIO, +fold1_WT_idx001477,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1477,1.1.1.213,Rattus norvegicus,"9,10-phenanthroquinone",CC=O,MTKKIKCALIGPGNIGTDLLAKLQRSPVLEPIWMVGIDPESDGLKRAREMGIKTTADGVDGLIPHMQADGVQIVFDATSAYVHADNSRKVNALGALMIDLTPAAIGPFCVPTVNLKEHVGKGEMNVNMVTCGGQATIPMVAAVSRVQPVAYGEIVATVSSKSAGPGTRKNIDEFTRTTAGAVEKVGGAKKGKAIIILNPAEPPLIMRDTVHCLLESEPDQAKITESIHAMIKEVQKYVPGYKLVNGPVFDGLRVSVYLEVEGLGDYLPKYAGNLDIMTAAAARTAEMFAEEILAGQLTLQPVHA,seq_a17b6428cb58ff27,17.2,1.235528446907549,s^(-1),wildtype,SABIO, +fold1_MD_idx001483,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1483,1.1.1.213,Homo sapiens,nadp+,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MSLSNKLTLDKLDVKGKRVVMRVDFNVPMKNNQITNNQRIKAAVPSIKFCLDNGAKSVVLMSHLGRPDGVPMPDKYSLEPVAVELKSLLGKDVLFLKDCVGPEVEKACANPAAGSVILLENLRFHVEEEGKGKDASGNKVKAEPAKIEAFRASLSKLGDVYVNDAFGTAHRAHSSMVGVNLPQKAGGFLMKKELNYFAKALESPERPFLAILGGAKVADKIQLINNMLDKVNEMIIGGGMAFTFLKVLNNMEIGTSLFDEEGAKIVKDLMSKAEKNGVKITLPVDFVTADKFDENAKTGQATVASGIPAGWMGLDCGPESSKKYAEAVTRAKQIVWQGPVGVFEWEAFARGTKALMDEVVKATSRGCITIIGGGDTATCCAKWNTEDKVSHVSTGGGASLELLEGKVLPGVDALSNI,seq_e2ce3433c78384a0,0.01666667,-1.778151163524756,s^(-1),wildtype,SABIO, +fold1_WT_idx001488,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1488,1.1.1.213,Homo sapiens,nadp+,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MKRVGLIGWRGMVGSVLMQRMLEERDFDLIEPVFFTTSNVGGQGPEVGKDIAPLKDAYSIDELKTLDVILTCQGGDYTSEVFPKLREAGWQGYWIDAASSLRMEDDAVIVLDPVNRKVIDQALDAGTRNYIGGNCTVSLMLMALGGLFDAGLVEWMSAMTYQAASGAGAQNMRELLKQMGAAHASVADDLANPASAILDIDRKVAETLRSEAFPTEHFGAPLGGSLIPWIDKELPNGQSREEWKAQAETNKILARFKNPIPVDGICVRVGAMRCHSQALTIKLNKDVPLTDIEGLISQHNPWVKLVPNHREVSVRELTPAAVTGTLSVPVGRLRKLNMGSQYLGAFTVGDQLLWGAAEPLRRMLRILLER,seq_c0fe9e260c90f7a4,160.0,2.204119982655925,s^(-1),wildtype,SABIO, +fold1_WT_idx001492,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1492,1.1.1.213,Homo sapiens,nadp+,O=P([O-])([O-])[O-],MSQQFNVAIFGATGAVGETMLEVLQEREFPVDELFLLASERSEGKTYRFNGKTVRVQNVEEFDWSQVHIALFSAGGELSAKWAPIAAEAGVVVIDNTSHFRYDYDIPLVVPEVNPEAIAEFRNRNIIANPNCSTIQMLVALKPIYDAVGIERINVTTYQSVSGAGKAGIDELAGQTAKLLNGYPAETNTFSQQIAFNCIPQIDQFMDNGYTKEEMKMVWETQKIFNDPSIMVNPTCVRVPVFYGHAEAVHVETRAPIDAEQVMDMLEQTDGIELFRGADFPTQVRDAGGKDHVLVGRVRNDISHHSGINLWVVADNVRKGAATNAVQIAELLVRDYF,seq_9b7b03a5c0a91ca9,58.0,1.7634279935629373,s^(-1),wildtype,SABIO, +fold1_WT_idx001499,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1499,1.1.1.213,Homo sapiens,nadph,O=C[C@H](O)COP(=O)(O)O,MTVRVAINGFGRIGRNVVRALYESGRRAEITVVAINELADAAGMAHLLKYDTSHGRFAWEVRQERDQLFVGDDAIRVLHERSLQSLPWRELGVDVVLDCTGVYGSREHGEAHIAAGAKKVLFSHPGSNDLDATVVYGVNQDQLRAEHRIVSNASCTTNCIIPVIKLLDDAYGIESGTVTTIHSAMHDQQVIDAYHPDLRRTRAASQSIIPVDTKLAAGITRFFPQFNDRFEAIAVRVPTINVTAIDLSVTVKKPVKANEVNLLLQKAAQGAFHGIVDYTELPLVSVDFNHDPHSAIVDGTQTRVSGAHLIKTLVWCDNEWGFANRMLDTTLAMATVAFR,seq_65a0c87b1e045087,0.12,-0.9208187539523752,s^(-1),wildtype,SABIO, +fold1_WT_idx001500,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1500,1.1.1.213,Homo sapiens,nadph,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MTVRVAINGFGRIGRNVVRALYESGRRAEITVVAINELADAAGMAHLLKYDTSHGRFAWEVRQERDQLFVGDDAIRVLHERSLQSLPWRELGVDVVLDCTGVYGSREHGEAHIAAGAKKVLFSHPGSNDLDATVVYGVNQDQLRAEHRIVSNASCTTNCIIPVIKLLDDAYGIESGTVTTIHSAMHDQQVIDAYHPDLRRTRAASQSIIPVDTKLAAGITRFFPQFNDRFEAIAVRVPTINVTAIDLSVTVKKPVKANEVNLLLQKAAQGAFHGIVDYTELPLVSVDFNHDPHSAIVDGTQTRVSGAHLIKTLVWCDNEWGFANRMLDTTLAMATVAFR,seq_65a0c87b1e045087,10.06,1.0025979807199086,s^(-1),wildtype,SABIO, +fold1_MD_idx001504,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1504,1.1.1.213,Homo sapiens,nadp+,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MALVVQKYGGTSVGDLERIHKVAQRIAHYREKGHRLAVVVSAMGHTTDELIALAKRVNPRPPFRELDLLTTTGEQVSVALLSMQLWAMGIPAKGFVQHQIGITTDGRYGDARILEVNPARIREALDQGFVAVIAGFMGTTPEGEITTLGRGGSATTAVAIAAALGAKECEIYTDTEGVYTTDPHLIPEARKLSVIGYDQMLEMAALGARVLHPRAVYYAKRYGVVLHVRSSFSYNPGTLVKEVAMEMDKAVTGVALDLDHAQIGLIGIPDQPGIAAKVFQALAERGIAVDMIIQGVPGHDPSRQQMAFTVKKDFAQEALEALEPVLAEIGGEAILRPDIAKVSIVGVGLASTPEVPAKMFQAVASTGANIEMIATSEVRISVIIPAEYAEAALRAVHQAFELDKA,seq_a61c5fc08e9565dd,1.833333,0.2632413558119412,s^(-1),wildtype,SABIO, +fold1_WT_idx001515,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1515,1.1.1.213,Homo sapiens,nadp+,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MASHAALAPSRIPASTRLASKASQQYSFLTQCSFKRLDVADFSGLRSSNSVTFTREASFHDVIAAQLTTKPTGAAPVRGETVAKLKVAINGFGRIGRNFLRCWHGRKDSPLDVVVVNDSGGVKSATHLLKYDSILGTFKADVKIIDNETFSIDGKPIKVVSNRDPLKLPWAELGIDIVIEGTGVFVDGPGAGKHIQAGAKKVIITAPAKGSDIPTYVVGVNEKDYGHDVANIISNASCTTNCLAPFVKVLDEELGIVKGTMTTTHSYTGDQRLLDASHRDLRRARAAALNIVPTSTGAAKAVSLVLPQLKGKLNGIALRVPTPNVSVVDLVVNIEKVGVTAEDVNNAFRKAAAGPLKGVLDVCDIPLVSVDFRCSDFSSTIDSSLTMVMGGDMVKVVAWYDNEWGYSQRVVDLADLVANKWPGLEGSVASGDPLEDFCKDNPADEECKLYE,seq_c876b6a1aa47cfd0,27.0,1.4313637641589874,s^(-1),wildtype,SABIO, +fold1_WT_idx001516,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1516,1.1.1.213,Rattus norvegicus,nadp+,NCCCC=O,MQHKLLINGELVSGEGEKQPVYNPATGDVLLEIAEASAEQVDAAVRAADAAFAEWGQTTPKVRAECLLKLADVIEENGQVFAELESRNCGKPLHSAFNDEIPAIVDVFRFFAGAARCLNGLAAGEYLEGHTSMIRRDPLGVVASIAPWNYPLMMAAWKLAPALAAGNCVVLKPSEITPLTALKLAELAKDIFPAGVINILFGRGKTVGDPLTGHPKVRMVSLTGSIATGEHIISHTASSIKRTHMELGGKAPVIVFDDADIEAVVEGVRTFGYYNAGQDCTAACRIYAQKGIYDTLVEKLGAAVATLKSGAPDDESTELGPLSSLAHLERVGKAVEEAKATGHIKVITGGEKRKGNGYYYAPTLLAGALQDDAIVQKEVFGPVVSVTPFDNEEQVVNWANDSQYGLASSVWTKDVGRAHRVSARLQYGCTWVNTHFMLVSEMPHGGQKLSGYGKDMSLYGLEDYTVVRHVMVKH,seq_bc3cd622be610654,7.6916665,0.8860204455677891,s^(-1),wildtype,SABIO, +fold1_WT_idx001520,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1520,1.1.1.215,Escherichia coli,2-dehydro-d-gluconate,CC(C)C(=O)C(=O)O,MAVVAAAAGWLLRLRAAGAEGHWRRLPGAGLARGFLHPAATVEDAAQRRQVAHFTFQPDPEPREYGQTQKMNLFQSVTSALDNSLAKDPTAVIFGEDVAFGGVFRCTVGLRDKYGKDRVFNTPLCEQGIVGFGIGIAVTGATAIAEIQFADYIFPAFDQIVNEAAKYRYRSGDLFNCGSLTIRSPWGCVGHGALYHSQSPEAFFAHCPGIKVVIPRSPFQAKGLLLSCIEDKNPCIFFEPKILYRAAAEEVPIEPYNIPLSQAEVIQEGSDVTLVAWGTQVHVIREVASMAKEKLGVSCEVIDLRTIIPWDVDTICKSVIKTGRLLISHEAPLTGGFASEISSTVQEECFLNLEAPISRVCGYDTPFPHIFEPFYIPDKWKCYDALRKMINY,seq_d8a8020dc17dfcce,3.133333,0.49600655267849314,s^(-1),wildtype,SABIO, +fold1_MD_idx001526,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1526,1.1.1.22,Homo sapiens,nad+,CN(CC(=O)O)C(=N)NP(=O)(O)O,MVDQATLDKLEAGFKKLQEASDCKSLLKKHLTKDVFDSIKNKKTGMGATLLDVIQSGVENLPGHPDSGVGIYAPDAESYRTFGPLFDPIIDDYHGGFKLTDKHPPKEWGDINTLVDLDPGGQFIISTRVRCGRSLQGYPFNPCLTAEQYKEMEEKVSSTLSSMEDELKGTYYPLTGMSKATQQQLIDDHFLFKEGDRFLQTANACRYWPTGRGIFHNDAKTFLVWVNEEDHLRIISMQKGGDLKTVYKRLVTAVDNIESKLPFSHDDRFGFLTFCPTNLGTTMRASVHIQLPKLAKDRKVLEDIASKFNLQVRGTRGEHTESEGGVYDISNKRRLGLTEYQAVREMQDGILEMIKMEKAAA,seq_d2122273b759ea31,2.8,0.4471580313422192,s^(-1),wildtype,BRENDA, +fold1_MD_idx001533,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1533,1.1.1.22,Arabidopsis thaliana,udpglucose,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MTAIAPVITIDGPSGAGKGTLCKAMAEALQWHLLDSGAIYRVLALAALHHHVDVASEDALVPLASHLDVRFVSTNGNLEVILEGEDVSGEIRTQEVANAASQVAAFPRVMEALLRRQRAFRELPGLIADGRDMGTVVFPDAPVKIFLDASSEERAHRRMLQLQEKGFSVNFERLLAEIKERDDRDRNRAVAPLVPAADALVLDSTTLSIEQVIEKALQYARQKLALA,seq_0cc3e7f42ddab52f,0.23,-0.6382721639824072,s^(-1),wildtype,SABIO, +fold1_MD_idx001537,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1537,1.1.1.23,Salmonella typhimurium,nad+,N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(O)n1,MTAIAPVITIDGPSGAGKGTLCKAMAEALQWHLLDSGAIYRVLALAALHHHVDVASEDALVPLASHLDVRFVSTNGNLEVILEGEDVSGEIRTQEVANAASQVAAFPRVREALLRRQRAFRELPGLIADGRSMGTVVFPDAPVKIFLDASSEERAHRRMLQLQEKGFSVNFERLLAEIKERDDRDRNRAVAPLVPAADALVLDSTTLSIEQVIEKALQYARQKLALA,seq_3a4a70d91c9692cb,21.1,1.3242824552976926,s^(-1),wildtype,SABIO, +fold1_WT_idx001538,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1538,1.1.1.236,Datura stramonium,tropinone,O=CCc1ccccc1,MLRAAARFGPRLGRRLLSAAATQAVPAPNQQPEVFCNQIFINNEWHDAVSRKTFPTVNPSTGEVICQVAEGDKEDVDKAVKAARAAFQLGSPWRRMDASHRGRLLNRLADLIERDRTYLAALETLDNGKPYVISYLVDLDMVLKCLRYYAGWADKYHGKTIPIDGDFFSYTRHEPVGVCGQIIPWNFPLLMQAWKLGPALATGNVVVMKVAEQTPLTALYVANLIKEAGFPPGVVNIVPGFGPTAGAAIASHEDVDKVAFTGSTEIGRVIQVAAGSSNLKRVTLELGGKSPNIIMSDADMDWAVEQAHFALFFNQGQCCCAGSRTFVQEDIYDEFVERSVARAKSRVVGNPFDSKTEQGPQVDETQFKKILGYINTGKQEGAKLLCGGGIAADRGYFIQPTVFGDVQDGMTIAKEEIFGPVMQILKFKTIEEVVGRANNSTYGLAAAVFTKDLDKANYLSQALQAGTVWVNCYDVFGAQSPFGGYKMSGSGRELGEYGLQAYTEVKTVTVKVPQKNS,seq_5efb339055093f87,30.0,1.4771212547196624,s^(-1),wildtype,SABIO, +fold1_WT_idx001540,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1540,1.1.1.239,Mesocricetus auratus,nad+,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MLRAAARFGPRLGRRLLSAAATQAVPAPNQQPEVFCNQIFINNEWHDAVSRKTFPTVNPSTGEVICQVAEGDKEDVDKAVKAARAAFQLGSPWRRMDASHRGRLLNRLADLIERDRTYLAALETLDNGKPYVISYLVDLDMVLKCLRYYAGWADKYHGKTIPIDGDFFSYTRHEPVGVCGQIIPWNFPLLMQAWKLGPALATGNVVVMKVAEQTPLTALYVANLIKEAGFPPGVVNIVPGFGPTAGAAIASHEDVDKVAFTGSTEIGRVIQVAAGSSNLKRVTLELGGKSPNIIMSDADMDWAVEQAHFALFFNQGQCCCAGSRTFVQEDIYDEFVERSVARAKSRVVGNPFDSKTEQGPQVDETQFKKILGYINTGKQEGAKLLCGGGIAADRGYFIQPTVFGDVQDGMTIAKEEIFGPVMQILKFKTIEEVVGRANNSTYGLAAAVFTKDLDKANYLSQALQAGTVWVNCYDVFGAQSPFGGYKMSGSGRELGEYGLQAYTEVKTVTVKVPQKNS,seq_5efb339055093f87,3.291667,0.5174158935580212,s^(-1),wildtype,SABIO, +fold1_WT_idx001545,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1545,1.1.1.239,Mesocricetus auratus,nadh,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSSSGTPDLPVLLTDLKIQYTKIFINNEWHDSVSGKKFPVFNPATEEELCQVEEGDKEDVDKAVKAARQAFQIGSPWRTMDASERGRLLYKLADLIERDRLLLATMESMNGGKLYSNAYLNDLAGCIKTLRYCAGWADKIQGRTIPIDGNFFTYTRHEPIGVCGQIIPWNFPLVMLIWKIGPALSCGNTVVVKPAEQTPLTALHVASLIKEAGFPPGVVNIVPGYGPTAGAAISSHMDIDKVAFTGSTEVGKLIKEAAGKSNLKRVTLELGGKSPCIVLADADLDNAVEFAHHGVFYHQGQCCIAASRIFVEESIYDEFVRRSVERAKKYILGNPLTPGVTQGPQIDKEQYDKILDLIESGKKEGAKLECGGGPWGNKGYFVQPTVFSNVTDEMRIAKEEIFGPVQQIMKFKSLDDVIKRANNTFYGLSAGVFTKDIDKAITISSALQAGTVWVNCYGVVSAQCPFGGFKMSGNGRELGEYGFHEYTEVKTVTVKISQKNS,seq_e7d06c2ec444ae0f,13.16667,1.119475950854754,s^(-1),wildtype,SABIO, +fold1_WT_idx001549,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1549,1.1.1.239,Homo sapiens,"5alpha-androstane-3alpha,17beta-diol",CCC=O,MSSPAQPAVPAPLANLKIQHTKIFINNEWHDSVSGKKFPVLNPATEEVICHVEEGDKADVDKAVKAARQAFQIGSPWRTMDASERGRLLNKLADLMERDRLLLATIEAINGGKVFANAYLSDLGGSIKALKYCAGWADKIHGQTIPSDGDIFTFTRREPIGVCGQIIPWNFPLLMFIWKIGPALSCGNTVVVKPAEQTPLTALHMASLIKEAGFPPGVVNIVPGYGPTAGAAISSHMDVDKVAFTGSTQVGKLIKEAAGKSNLKRVTLELGGKSPCIVFADADLDIAVEFAHHGVFYHQGQCCVAASRIFVEESVYDEFVRKSVERAKKYVLGNPLTQGINQGPQIDKEQHDKILDLIESGKKEGAKLECGGGRWGNKGFFVQPTVFSNVTDEMRIAKEEIFGPVQQIMKFKSIDDVIKRANNTTYGLAAGVFTKDLDRAITVSSALQAGVVWVNCYMILSAQCPFGGFKMSGNGRELGEHGLYEYTELKTVAMKISQKNS,seq_e12114bda7d536a2,0.14,-0.8538719643217619,s^(-1),wildtype,SABIO, +fold1_WT_idx001556,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1556,1.1.1.25,Arabidopsis thaliana,nadp+,CCCCCC=O,MSVITEQNTYLNFINGEWVKSQSGDMVKVENPADVNDIVGYVQNSTAEDVERAVTAANEAKTAWRKLTGAERGQYLYKTADIMEQRLEEIAACATREMGKTLPEAKGETARGIAILRYYAGEGMRKTGDVIPSTDKDALMFTTRVPLGVVGVISPWNFPVAIPIWKMAPALVYGNTVVIKPATETAVTCAKIIACFEEAGLPAGVINLVTGPGSVVGQGLAEHDGVNAVTFTGSNQVGKIIGQAALARGAKYQLEMGGKNPVIVADDADLEAAAEAVITGAFRSTGQKCTATSRVIVQSGIYERFKEKLLQRTKDITIGDSLKEDVWMGPIASKNQLDNCLSYIEKGKQEGASLLIGGEKLENGKYQNGYYVQPAIFDNVTSEMTIAQEEIFGPVIALIKVDSIEEALNIANDVKFGLSASIFTENIGRMLSFIDEIDAGLVRINAESAGVELQAPFGGMKQSSSHSREQGEAAKDFFTAIKTVFVKP,seq_5703aa9c6e784051,1.47,0.1673173347481761,s^(-1),wildtype,SABIO,1del +fold1_MD_idx001567,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1567,1.1.1.261,Bacillus subtilis,sn-glycerol 1-phosphate,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MPFPVTTQGSQQTQPPQKHYGITSPISLAAPKETDCLLTQKLVETLKPFGVFEEEEELQRRILILGKLNNLVKEWIREISESKNLPQSVIENVGGKIFTFGSYRLGVHTKGADIDALCVAPRHVDRSDFFTSFYDKLKLQEEVKDLRAVEEAFVPVIKLCFDGIEIDILFARLALQTIPEDLDLRDDSLLKNLDIRCIRSLNGCRVTDEILHLVPNIDNFRLTLRAIKLAAKRHNIYSNILGFLGGVSWAMLVARTCQLYPNAIASTLVHKFFLVFSKWEWPNPVLLKQPEECNLNLPVWDPRVNPSDRYHLMPIITPAYPQQNSTYNVSVSTRMVMVEEFKQGLAITDEILLSKAEWSKLFEAPNFFQKYKHYIVLLASAPTEKQRLEWVGLVESKIRILVGSLEKNEFITLAHVNPQSFPAPKENPDKEEFRTMWVIGLVFKKTENSENLSVDLTYDIQSFTDTVYRQAINSKMFEVDMKIAAMHVKRKQLHQLLPSHVLQKKKKHSTEGVKLTPLNDSSLDLSMDSDNSMSVPSPTSAMKTSPLNSSGSSQGRNSPAPAVTAASVTNIQATEVSLPQINSSESSGGTSSESIPQTATQPAISSPPKPTVSRVVSSTRLVNPPPRPSGNAAAKIPNPIVGVKRTSSPHKEESPKKTKTEEDETSEDANCLALSGHDKTETKEQLDTETSTTQSETIQTATSLLASQKTSSTDLSDIPALPANPIPVIKNSIKLRLNR,seq_42a7ba921fef070c,0.12,-0.9208187539523752,s^(-1),wildtype,SABIO, +fold1_MD_idx001570,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1570,1.1.1.261,Aeropyrum pernix,sn-glycerol 1-phosphate,[Mg+2],MPFPVTTQGSQQTQPPQKHYGITSPISLAAPKETDCLLTQKLVETLKPFGVFEEEEELQRRILILGKLNNLVKEWIREISESKNLPQSVIENVGGKIFTFGSYRLGVHTKGADIDALCVAPRHVDRSDFFTSFYDKLKLQEEVKDLRAVEEAFVPAIKLCFDGIEIDILFARLALQTIPEDLDLRDDSLLKNLDIRCIRSLNGCRVTDEILHLVPNIDNFRLTLRAIKLWAKRHNIYSNILGFLGGVSWAMLVARTCQLYPNAIASTLVHKFFLVFSKWEWPNPVLLKQPEECNLNLPVWDPRVNPSDRYHLMPIITPAYPQQNSTYNVSVSTRMVMVEEFKQGLAITDEILLSKAEWSKLFEAPNFFQKYKHYIVLLASAPTEKQRLEWVGLVESKIRILVGSLEKNEFITLAHVNPQSFPAPKENPDKEEFRTMWVIGLVFKKTENSENLSVDLTYDIQSFTDTVYRQAINSKMFEVDMKIAAMHVKRKQLHQLLPSHVLQKKKKHSTEGVKLTPLNDSSLDLSMDSDNSMSVPSPTSAMKTSPLNSSGSSQGRNSPAPAVTAASVTNIQATEVSLPQINSSESSGGTSSESIPQTATQPAISSPPKPTVSRVVSSTRLVNPPPRPSGNAAAKIPNPIVGVKRTSSPHKEESPKKTKTEEDETSEDANCLALSGHDKTETKEQLDTETSTTQSETIQTATSLLASQKTSSTDLSDIPALPANPIPVIKNSIKLRLNR,seq_2ec84d29ec105b56,0.018,-1.744727494896694,s^(-1),wildtype,SABIO, +fold1_WT_idx001574,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1574,1.1.1.267,Escherichia coli,1-deoxy-d-xylulose 5-phosphate,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)/C=C/c1ccc(O)c(O)c1,MPVDVASPAGKTVCVTGAGGYIASWIVKILLERGYTVKGTVRNPDDPKNTHLRELEGGKERLILCKADLQDYEALKAAIDGCDGVFHTASPVTDDPEQMVEPAVNGAKFVINAAAEAKVKRVVITSSIGAVYMDPNRDPEAVVDESCWSDLDFCKNTKNWYCYGKMVAEQAAWETAKEKGVDLVVLNPVLVLGPPLQPTINASLYHVLKYLTGSAKTYANLTQAYVDVRDVALAHVLVYEAPSASGRYLLAESARHRGEVVEILAKLFPEYPLPTKCKDEKNPRAKPYKFTNQKIKDLGLEFTSTKQSLYDTVKSLQEKGHLAPPPPPPSASQESVENGIKIGS,seq_7a348f4aa5187276,0.03633333,-1.439694796622571,s^(-1),wildtype,SABIO, +fold1_WT_idx001578,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1578,1.1.1.267,Escherichia coli,1-deoxy-d-xylulose 5-phosphate,CCCCCCCC=O,MATTNGAVENGQPDGKPPALPRPIRNLEVKFTKIFINNDWHESKSGRKFATYNPSTLEKICEVEEGDKPDVDKAVEAAQAAFQRGSPWRRLDALSRGQLLHQLADLVERDRAILATLETMDTGKPFLHAFFVDLEGCIKTFRYFAGWADKIQGRTIPTDDNVVCFTRHEPIGVCGAITPWNFPLLMLAWKLAPALCCGNTVVLKPAEQTPLTALYLASLIKEVGFPPGVVNIVPGFGPTVGAAISSHPQINKIAFTGSTEVGKLVREAASRSNLKRVTLELGGKNPCIVCADADLDLAVECAHQGVFFNQGQCCTAASRVFVEEQVYGEFVRRSVEFAKKRPVGDPFDAKTEQGPQIDQKQFDKILELIESGKKEGAKLECGGSAMEDRGLFIKPTVFSDVTDNMRIAKEEIFGPVQPILKFKNLEEVIKRANSTDYGLTAAVFTKNLDKALKLAAALESGTVWINCYNAFYAQAPFGGFKMSGNGRELGEYALAEYTEVKTVTIKLEEKNP,seq_40a0a68d9140bfc2,4.8,0.6812412373755872,s^(-1),wildtype,SABIO, +fold1_MD_idx001578,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1578,1.1.1.267,Escherichia coli,1-deoxy-d-xylulose 5-phosphate,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MPFPVTTQGSQQTQPPQKHYGITSPISLAAPKETDCLLTQKLVETLKPFGVFEEEEELQRRILILGKLNNLVKEWIREISESKNLPQSVIENVGGKIFTFGSYRLGVHTKGADIDALCVAPRHVDRSDFFTSFYDKLKLQEEVKDLRAVEEAFVPVIKLCFDGIEIDILFARLALQTIPEDLDLRDDSLLKNLDIRCIRSLNGCRVTDEILHLVPNIDNFRLTLRAIKLWAARHNIYSNILGFLGGVSWAMLVARTCQLYPNAIASTLVHKFFLVFSKWEWPNPVLLKQPEECNLNLPVWDPRVNPSDRYHLMPIITPAYPQQNSTYNVSVSTRMVMVEEFKQGLAITDEILLSKAEWSKLFEAPNFFQKYKHYIVLLASAPTEKQRLEWVGLVESKIRILVGSLEKNEFITLAHVNPQSFPAPKENPDKEEFRTMWVIGLVFKKTENSENLSVDLTYDIQSFTDTVYRQAINSKMFEVDMKIAAMHVKRKQLHQLLPSHVLQKKKKHSTEGVKLTPLNDSSLDLSMDSDNSMSVPSPTSAMKTSPLNSSGSSQGRNSPAPAVTAASVTNIQATEVSLPQINSSESSGGTSSESIPQTATQPAISSPPKPTVSRVVSSTRLVNPPPRPSGNAAAKIPNPIVGVKRTSSPHKEESPKKTKTEEDETSEDANCLALSGHDKTETKEQLDTETSTTQSETIQTATSLLASQKTSSTDLSDIPALPANPIPVIKNSIKLRLNR,seq_d93b92f814a1e193,1.476,0.16908635748702275,s^(-1),wildtype,SABIO, +fold1_MD_idx001580,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1580,1.1.1.267,Escherichia coli,nadph,CC(O)=N[C@H]1C(OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1O,MTDTKQLFIEAGQSQLFHNWESLSRKDQEELLSNLEQISSKRSPAKLLEDCQNAIKFSLANSSKDTGVEISPLPPTSYESLIGNSKKENEYWRLGLEAIGKGEVAVILMAGAQGTRLGSSQPKGCYDIGLPSKKSLFQIQAEKLIRLQDMVKDKKVEIPWYIMTSGPTRAATEAYFQEHNYFGLNKEQITFFNQGTLPAFDLTGKHFLMKDPVNLSQSPDGNGGLYRAIKENKLNEDFDRRGIKHVYMYCVDNVLSKIADPVFIGFAIKHGFELATKAVRKRDAHESVGLIATKNEKPCVIEYSEISNELAEAKDKDGLLKLRAGNIVNHYYLVDLLKRDLDQWCENMPYHIAKKKIPAYDSVTGKYTKPTEPNGIKLEQFIFDVFDTVPLNKFGCLEVDRCKEFSPLKNGPGSKNDNPETSRLAYLKLGTSWLEDAGAIVKDGVLVEVSSKLSYAGENLSQFKGKVFDRSGIVLEK,seq_f23a1e864edae78c,0.0177,-1.7520267336381934,s^(-1),wildtype,SABIO, +fold1_WT_idx001584,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1584,1.1.1.267,Escherichia coli,nadph,CCC=O,MSERVKVAILGSGNIGTDLMYKLLKNPGHMELVAVVGIDPKSEGLARARALGLEASHEGIAYILERPEIKIVFDATSAKAHVRHAKLLREAGKIAIDLTPAARGPYVVPPVNLKEHLDKDNVNLITCGGQATIPLVYAVHRVAPVLYAEMVSTVASRSAGPGTRQNIDEFTFTTARGLEAIGGAKKGKAIIILNPAEPPILMTNTVRCIPEDEGFDREAVVASVRAMEREVQAYVPGYRLKADPVFERLPTPWGERTVVSMLLEVEGAGDYLPKYAGNLDIMTASARRVGEVFAQHLLGKPVEEVVA,seq_3d6708749a56438d,9.950000000000001,0.9978230807457256,s^(-1),wildtype,SABIO, +fold1_MD_idx001586,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1586,1.1.1.267,Escherichia coli,nadph,CC(O)=N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1O,MLNNAMSVVILAAGKGTAMYSDLPKVLHTLAGKAMVQHVIDAANELGAAHVHLVYGHGGDLLKQALKDDNLNWVLQAEQLGTGHAMQQAAPFFADDEDILMLYGDVPLISVETLQRLRDAKPQGGIGLLTVKLDDPTGYGRITRENGKVTGIVEHKDATDEQRQIQEINTGILIANGADMKRWLAKLTNNNAQGEYYITDIIALAYQEGREIVAVHPQRLSEVEGVNNRLQLSRLERVYQSEQAEKLLLAGVMLRDPARFDLRGTLTHGRDVEIDTNVIIEGNVTLGHRVKIGTGCVIKNSVIGDDCEISPYTVVEDANLAAACTIGPFARLRPGAELLEGAHVGNFVEMKKARLGKGSKAGHLTYLGDAEIGDNVNIGAGTITCNYDGANKFKTIIGDDVFVGSDTQLVAPVTVGKGATIAAGTTVTRNVGENALAISRVPQTQKEGWRRPVKKK,seq_b7ca5fe6a78be1fd,0.06,-1.2218487496163564,s^(-1),wildtype,SABIO, +fold1_MD_idx001587,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1587,1.1.1.267,Escherichia coli,nadph,CC(O)=N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1O,MLNNAMSVVILAAGKGTRMYSDLPAVLHTLAGKAMVQHVIDAANELGAAHVHLVYGHGGDLLKQALKDDNLNWVLQAEQLGTGHAMQQAAPFFADDEDILMLYGDVPLISVETLQRLRDAKPQGGIGLLTVKLDDPTGYGRITRENGKVTGIVEHKDATDEQRQIQEINTGILIANGADMKRWLAKLTNNNAQGEYYITDIIALAYQEGREIVAVHPQRLSEVEGVNNRLQLSRLERVYQSEQAEKLLLAGVMLRDPARFDLRGTLTHGRDVEIDTNVIIEGNVTLGHRVKIGTGCVIKNSVIGDDCEISPYTVVEDANLAAACTIGPFARLRPGAELLEGAHVGNFVEMKKARLGKGSKAGHLTYLGDAEIGDNVNIGAGTITCNYDGANKFKTIIGDDVFVGSDTQLVAPVTVGKGATIAAGTTVTRNVGENALAISRVPQTQKEGWRRPVKKK,seq_e8f48a8d9f3b47d8,46.0,1.662757831681574,s^(-1),wildtype,SABIO, +fold1_MD_idx001589,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1589,1.1.1.27,Plasmodium falciparum,pyruvate,O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,MQFALALDTNSGPHQIRSCEGDGIDRLEKLSIGGRKQEKALRNRCFGGRVAATTQCILTSDACPETLHSQTQSSRKNYADANRVSAIILGGGTGSQLFPLTSTRATPAVPVGGCYRLIDIPMSNCFNSGINKIFVMSQFNSTSLNRHISRTYLEGGINFADGSVQVLAATQMPEEPAGWFQGTADSIRKFIWVLEDYYSHKSIDNIVILSGDQLYRMNYMELVQKHVEDDADITISCAPVDESRASKNGLVKIDHTGRVLQFFEKPKGADLNSMRVETNFLSYAIDDAQKYPYLASMGIYVFKKDALLDLLKSKYTQLHDFGSEILPRAVLDHSVQACIFTGYWEDVGTIKSFFDANLALTEQPSKFDFYDPKTPFFTAPRCLPPTQLDKCKMKYAFISDGCLLRECNIEHSVIGVCSRVSSGCELKDSVMMGADTYETEEEASKLLLAGKVPVGIGRNTKIRNCIIDMNARIGKNVVITNSKGIQEADHPEEGYYIRSGIVVILKNATINDGSVI,seq_bbd58db7cf9185d2,35.21,1.5466660250701842,s^(-1),wildtype,SABIO, +fold1_WT_idx001591,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1591,1.1.1.27,Plasmodium falciparum,pyruvate,Cc1cc(C=O)ccc1O,MSQRLAAYENMSLQLIAGEWRVGKAGRDLDVLDPFTQEKLLQIPLANREDLDEAYRSARQAQVAWAACGPSERAQVMLNAVRIFDERRDEIIDWIIRESGSTRIKAQIEWGAARAITQESASLPSRVHGRILASDVPGKESRVYREPLGVIGIISPWNFPLHLTARSLAPALALGNACVIKPASDTPVTGGLLLAHIFEEAGLPKGVLSVVVGSGSEIGDAFVEHEVPGFISFTGSTQVGRNIGRIAAGGEHLKHVALELGGNSPFVVLADADLDQAVNAAVVGKFLHQGQICMAINRIIVEDSVYDEFVNRYAERVKSLPYGDPSKPETVVGPVINAKQLAGLQDKIATAKSEGARVMVEGEAQGNVLPPHVFADVTADMEIAREEIFGPLVGIQRARDEAHALELANSSEYGLSSAVFTSSLERGVKFARGIRAGMTHINDIPVNDEPNAPFGGEKNSGLGRFNGDWAIEEFTTDHWITVQHAPRRYPF,seq_9e95ce4b44b47b68,0.071083335,-1.1482322046973474,s^(-1),wildtype,SABIO, +fold1_WT_idx001610,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1610,1.1.1.27,Plasmodium vivax,l-lactate,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MCRFLISTPFSRRRGERKAEAGRMARSVSYVSAAKLLAMARSNPRVAIIDVRDEERSYQAHIGGSHHFSSRSFAARLPELARATGDKDTVVFHCALSKVRGPSCAKMFSDYLSETKEESGTKNIMVLERGFNGWELSGQPVCRCTDAPCKGTCSPEEPEL,seq_5038ce0a4cdecb08,0.26,-0.585026652029182,s^(-1),wildtype,SABIO, +fold1_MD_idx001612,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1612,1.1.1.27,Plasmodium falciparum,nadh,O=P(O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO,MNKNKNIGIILAGGVGSRMGLGYPKQFSKIAGKTALEHTLAIFQEHKEIDEIIIVSERTSYRRIEDIVSKLDFSKVNRIIFGGKERSDSTLSAITALQDEPENTKLIIHDAVRPLLATEIISECIAKLDKYNAVDVAIPAVDTIVHVNNDTQEIIKIPKRAEYYQGQTPQAFKLGTLKKAYDIYTQGGIEGTCDCSIVLKTLPEERVGIVSGSETNIKLTRPVDLFIADKLFQSRSHFSLRNITSIDRLYDMKDQVLVVIGGSYGIGAHIIDIAKKFGIKTYSLSRSNGVDVGDVKSIEKAFAEIYAKEHKIDHIVNTAAVLNHKTLVSMSYEEILTSINVNYTGMINAVITAYPYLKQTHGSFLGFTSSSYTRGRPFYAIYSSAAAAVVNLTQAISEEWLPDNIKINCVNPERTKTPMRTKAFGIEPEGTLLDAKTVAFASLVVLASRETGNIIDVVLKDEEYITNILADLYK,seq_b98c48181cd8a351,9.7,0.9867717342662449,s^(-1),wildtype,SABIO, +fold1_MD_idx001615,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1615,1.1.1.27,Plasmodium vivax,nadh,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MATTHLDVCAVVPAAGFGRRMQTECPKQYLSIGNQTILEHSVYALLAHPRVKRVVIAISPGDSRFAQLPLANHPQITVVDGGDERADSVLAGLKAAGDAQWVLVHDAAAPCLHQDDLARLLALSETSRTGGILAAPVRDTMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGAAITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT,seq_b1a5d3081c57ae89,0.26,-0.585026652029182,s^(-1),wildtype,SABIO, +fold1_MD_idx001619,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1619,1.1.1.27,Plasmodium vivax,nad+,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MATTHLDVCAVVPAAGFGRKMQTECPKQYLSIGNQTILEHSVHALLAHPRVKRVVIAISPGDSRFAQLPLANHPRITVVDGGEERADSVLAGLKAAGDAQWVLVHDAARPCLHQDDLARLLALSETSRTGGILAAPVRDTMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGATITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT,seq_77ef9a7b06150703,53.6,1.72916478969277,s^(-1),wildtype,SABIO, +fold1_WT_idx001623,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1623,1.1.1.27,Plasmodium ovale,3-acetylpyridine-adenine dinucleotide,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MVAELTALRDQIDEVDKALLNLLAKRLELVAEVGEVKSRFGLPIYVPEREASMLASRRAEAEALGVPPDLIEDVLRRVMRESYSSENDKGFKTLCPSLRPVVIVGGGGQMGRLFEKMLTLSGYQVRILEQHDWDRAADIVADAGMVIVSVPIHVTEQVIGKLPPLPKDCILVDLASVKNGPLQAMLVAHDGPVLGLHPMFGPDSGSLAKQVVVWCDGRKPEAYQWFLEQIQVWGARLHRISAVEHDQNMAFIQALRHFATFAYGLHLAEENVQLEQLLALSSPIYRLELAMVGRLFAQDPQLYADIIMSSERNLALIKRYYKRFGEAIELLEQGDKQAFIDSFRKVEHWFGDYAQRFQSESRVLLRQANDNRQ,seq_73ec3f9bf07526b1,27.0,1.4313637641589874,s^(-1),wildtype,SABIO, +fold1_MD_idx001626,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1626,1.1.1.27,Geobacillus stearothermophilus,pyruvate,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MATTHLDVCAVVPAAGFGRRMQTECPKQYLSIGNQTILEHSVHALLAHPRVKRVVIAISPGDSRFAQLPLANHPQITVVDGGDERADSVLAGLKAAGDAQWVLVHDAARPCLHQDDLARLLALSETSRTGGILAAPVRDVMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGATITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT,seq_bcd9b02088f91e6c,1.8,0.25527250510330607,s^(-1),wildtype,SABIO, +fold1_WT_idx001633,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1633,1.1.1.27,Geobacillus stearothermophilus,nadh,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@@H]1O,MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAHVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY,seq_d446e9e7dd34dcb0,0.4166667,-0.3802112069680489,s^(-1),wildtype,SABIO, +fold1_MD_idx001635,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1635,1.1.1.27,Geobacillus stearothermophilus,nadh,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MATTHLDVCAVVPAAGFGKRMQTECPKQYLSIGNQTILEHSVHALLAHPRVKRVVIAISPGDSRFAQLPLANHPQITVVDGGDERADSVLAGLKAAGDAQWVLVHDAARPCLHQDDLARLLALSETSRTGGILAAPVRDTMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGATITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT,seq_bc18428459cd1425,46.4,1.6665179805548809,s^(-1),wildtype,SABIO, +fold1_MD_idx001636,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1636,1.1.1.27,Geobacillus stearothermophilus,nadh,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MATTHLDVCAVVPAAGFGKRMQTECPKQYLSIGNQTILEHSVYALLAHPRVKRVVIAISPGDSRFAQLPLANHPQITVVDGGDERADSVLAGLKAAGDAQWVLVHDAARPCLHQDDLARLLALSETSRTGGILAAPVRDTMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGAAITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT,seq_60a1ce84a30cb2cc,46.4,1.6665179805548809,s^(-1),wildtype,SABIO, +fold1_MD_idx001637,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1637,1.1.1.27,Geobacillus stearothermophilus,nadh,N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(O)n1,MKEFYLTVEQIGDSIFERYIDSNGRERTREVEYKPSLFAHCPESQATKYFDIYGKPCTRKLFANMRDASQWIKRMEDIGLEALGMDDFKLAYLSDTYNYEIKYDHTKIRVANFDIEVTSPDGFPEPSQAKHPIDAITHYDSIDDRFYVFDLLNSPYGNVEEWSIEIAAKLQEQGGDEVPSEIIDKIIYMPFDNEKELLMEYLNFWQQKTPVILTGWNVESFDIPYVYNRIKNIFGESTAKRLSPHRKTRVKVIENMYGSREIITLFGISVLDYIDLYKKFSFTNQPSYSLDYISEFELNVGKLKYDGPISKLRESNHQRYISYNIIDVYRVLQIDAKRQFINLSLDMGYYAKIQIQSVFSPIKTWDAIIFNSLKEQNKVIPQGRSHPVQPYPGAFVKEPIPNRYKYVMSFDLTSLYPSIIRQVNISPETIAGTFKVAPLHDYINAVAERPSDVYSCSPNGMMYYKDRDGVVPTEITKVFNQRKEHKGYMLAAQRNGEIIKEALHNPNLSVDEPLDVDYRFDFSDEIKEKIKKLSAKSLNEMLFRAQRTEVAGMTAQINRKLLINSLAGALGNVWFRYYDLRNATAITTFGQMALQWIERKVNEYLNEVCGTEGEAFVLYGDTDSIYVSADKIIDKVGESKFRDTNHWVDFLDKFARERMEPAIDRGFREMCEYMNNKQHLMFMDREAIAGPPLGSKGIGGFWTGKKRYALNVWDMEGTRYAEPKLKIMGLETQKSSTPKAVQKALKECIRRMLQEGEESLQEYFKEFEKEFRQLNYISIASVSSANNIAKYDVGGFPGPKCPFHIRGILTYNRAIKGNIDAPQVVEGEKVYVLPLREGNPFGDKCIAWPSGTEITDLIKDDVLHWMDYTVLLEKTFIKPLEGFTSAAKLDYEKKASLFDMFDF,seq_68bd474172a4100d,213.0,2.3283796034387376,s^(-1),wildtype,SABIO, +fold1_MD_idx001646,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1646,1.1.1.27,Geobacillus stearothermophilus,3-hydroxypyruvate,N=c1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O3)c2[nH]1,MKEFYLTVEQIGDSIFERYIDSNGRERTREVEYKPSLFAHCPESQATKYFDIYGKPCTRKLFANMRDASQWIKRMEDIGLEALGMDDFKLAYLSDTYNYEIKYDHTKIRVANFDIEVTSPDGFPEPSQAKHPIDAITHYDSIDDRFYVFDLLNSPYGNVEEWSIEIAAKLQEQGGDEVPSEIIDKIIYMPFDNEKELLMEYLNFWQQKTPVILTGWNVESFAIPYVYNRIKNIFGESTAKRLSPHRKTRVKVIENMYGSREIITLFGISVLDYIDLYKKFSFTNQPSYSLDYISEFELNVGKLKYDGPISKLRESNHQRYISYNIIAVYRVLQIDAKRQFINLSLDMGYYAKIQIQSVFSPIKTWDAIIFNSLKEQNKVIPQGRSHPVQPYPGAFVKEPIPNRYKYVMSFDLTSLYPSIIRQVNISPETIAGTFKVAPLHDYINAVAERPSDVYSCSPNGMMYYKDRDGVVPTEITKVFNQRKEHAGYMLAAQRNGEIIKEALHNPNLSVDEPLDVDYRFDFSDEIKEKIKKLSAKSLNEMLFRAQRTEVAGMTAQINRKLLINSLYGALGNVWFRYYDLRNATAITTFGQMALQWIERKVNEYLNEVCGTEGEAFVLYGDTDSIYVSADKIIDKVGESKFRDTNHWVDFLDKFARERMEPAIDRGFREMCEYMNNKQHLMFMDREAIAGPPLGSKGIGGFWTGKKRYALNVWDMEGTRYAEPKLKIMGLETQKSSTPKAVQKALKECIRRMLQEGEESLQEYFKEFEKEFRQLNYISIASVSSANNIAKYDVGGFPGPKCPFHIRGILTYNRAIKGNIDAPQVVEGEKVYVLPLREGNPFGDKCIAWPSGTEITDLIKDDVLHWMDYTVLLEKTFIKPLEGFTSAAKLDYEKKASLFDMFDF,seq_c5e65526a4261d2e,0.0019,-2.721246399047171,s^(-1),wildtype,SABIO, +fold1_WT_idx001650,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1650,1.1.1.27,Bos taurus,pyruvate,C=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MAFNSADINSFRDIWVFCEQREGKLINTDFELISEGRKLADERGSKLVGILLGHEVEEIAKELGGYGADKVIVCDHPELKFYTTDAYAKVLCDVVMEEKPEVILIGATNIGRDLGPRCAARLHTGLTADCTHLDIDMNKYVDFLSTSSTLDISSMTFPMEDTNLKMTRPAFGGHLMATIICPRFRPCMSTVRPGVMKKAEFSQEMAQACQVVTRHVNLSDEDLKTKVINIVKETKKIVDLIGAEIIVSVGRGISKDVQGGIALAEKLADAFGNGVVGGSRAVIDSGWLPADHQVGQTGKTVHPKVYVALGISGAIQHKAGMQDSELIIAVNKDETAPIFDCADYGITGDLFKIVPMMIDAIKEGKNA,seq_12292eb0b198525e,4.5,0.6532125137753437,s^(-1),wildtype,SABIO, +fold1_MD_idx001650,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1650,1.1.1.27,Bos taurus,pyruvate,O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1,MKEFYLTVEQIGDSIFERYIDSNGRERTREVEYKPSLFAHCPESQATKYFDIYGKPCTRKLFANMRDASQWIKRMEDIGLEALGMDDFKLAYLSDTYNYEIKYDHTKIRVANFDIEVTSPDGFPEPSQAKHPIDAITHYDSIDDRFYVFDLLNSPYGNVEEWSIEIAAKLQEQGGDEVPSEIIDKIIYMPFDNEKELLMEYLNFWQQKTPVILTGWNVESFAIPYVYNRIKNIFGESTAKRLSPHRKTRVKVIENMYGSREIITLFGISVLDYIDLYKKFSFTNQPSYSLDYISEFELNVGKLKYDGPISKLRESNHQRYISYNIIAVYRVLQIDAKRQFINLSLDMGYYAKIQIQSVFSPIKTWDAIIFNSLKEQNKVIPQGRSHPVQPYPGAFVKEPIPNRYKYVMSFDLTSLYPSIIRQVNISPETIAGTFKVAPLHDYINAVAERPSDVYSCSPNGMMYYKDRDGVVPTEITKVFNQRAEHKGYMLAAQRNGEIIKEALHNPNLSVDEPLDVDYRFDFSDEIKEKIKKLSAKSLNEMLFRAQRTEVAGMTAQINRKLLINSLYGALGNVWFRYYDLRNATAITTFGQMALQWIERKVNEYLNEVCGTEGEAFVLYGDTDSIYVSADKIIDKVGESKFRDTNHWVDFLDKFARERMEPAIDRGFREMCEYMNNKQHLMFMDREAIAGPPLGSKGIGGFWTGKKRYALNVWDMEGTRYAEPKLKIMGLETQKSSTPKAVQKALKECIRRMLQEGEESLQEYFKEFEKEFRQLNYISIASVSSANNIAKYDVGGFPGPKCPFHIRGILTYNRAIKGNIDAPQVVEGEKVYVLPLREGNPFGDKCIAWPSGTEITDLIKDDVLHWMDYTVLLEKTFIKPLEGFTSAAKLDYEKKASLFDMFDF,seq_2167fc981f9792c0,0.33,-0.4814860601221125,s^(-1),wildtype,SABIO, +fold1_WT_idx001652,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1652,1.1.1.27,Geobacillus stearothermophilus,2-oxoadipate,CCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MRIYVCVKQVPDTSGKVAVNPDGTLNRASMAAIINPDDMSAIEQALKLKDETGCQVTALTMGPPPAEGMLREIIAMGADDGVLISAREFGGSDTFATSQIISAAIHKLGLSNEDMIFCGRQAIDGDTAQVGPQIAEKLSIPQVTYGAGIKKSGDLVLVKRMLEDGYMMIEVETPCLITCIQDKAVKPRYMTLNGIMECYSKPLLVLDYEALKDEPLIELDTIGLKGSPTNIFKSFTPPQKGVGVMLQGTDKEKVEDLVDKLMQKHVI,seq_4bedff9bfad5fc4b,2.0,0.3010299956639812,s^(-1),wildtype,SABIO, +fold1_MD_idx001655,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1655,1.1.1.27,Enterococcus faecalis,co2+,O=P(O)(O)OCC(O)COP(=O)(O)OCC(O)CO,MSLVVDTNKRKQKGKSFYTEEQKKVMIENTVIKCILKSLKNNLGSLELLISIDSEHQFLEDYQLFLKLKERRSGTESEFPLQNTGSLEYKTEINAHVLPMPVEMGQTYDFYVEFRKKYEDAEQEPLLKRLSAEVNSIERAFHVDQTTELLILPYTTDKGNFSIKVKREAKIIRFDQIEISSEEISITGYAGYLSSENQYRIKNLNLILKKGGETPIEEKFPIKLERKTHGLENMRADGFVPELYDFEVKVPLKEIPFSNEKRYVYRLFMEYICNDDEGTDIQFNSTALVLGDRKNKLKGLVSIIKTNNAPVRYEVFKKKKKQTLGIRVNDYSLKTRMKYFIKGKKKRLVSKIKKITKMRNKLITKTYKSLFMMASRMPVKRKTVIFESFNGKQYSCNPRAIYEYMRENHPEYKMYWSVNKQYSAPFDEKGIPYINRLSLKWLFAMARAEYWVVNSRLPLWIPKPSHTTYLQTWHGTPLKRLAMDMEEVHMPGTNTKKYKRNFIKEASNWDYLISPNGYSTEIFTRAFQFNKTMIESGYPRNDFLHNDNNEETISLIKSRLNIPRDKKVILYAPTWRDDQFYAKGRYKFDLDLDLHQLRQELGNEYIVILRMHYLVAENFDLGPFEGFAYDFSAYEDIRALYMVSDLLITDYSSVFFDFANLKRPMLFFVPDIETYRDKLRGFYFDFEKEAPGPLVKTTEETIEAIKQISSPDYKLPVSFGPFYDKFCYLESGRSSEKVVNTVFKAE,seq_0f4f4e22069d80f0,0.1666667,-0.778151163524756,s^(-1),wildtype,SABIO, +fold1_MD_idx001659,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1659,1.1.1.27,Toxoplasma gondii,pyruvate,[Mg+2],MVFPAKRFCLVPSMEGVRWAFSCGTWLPSRAEWLLAVRSIQPEEKERIGQFVFARDAKAAMAGRLMIRKLVAEKLNIPWNHIRLQRTAKGKPVLAKDSSNPYPNFNFNISHEGDYAVLAAEPELQVGIDIMKTSFPGRGSIPEFFHIMKRKFTNKEWETIRSFKDEWTQLDMFYRNWALKQSFIKAIGVGLGFELQRLEFDLSPLNLDIGQVYKETRLFLDGEEEKEWAFEESKIDEHHFVAVALRKPDGSRHQDVPSQDDSKPTQRQFTILNFNDLMSSAVPMTPEDPSFWDCFCFTEEIPIRNGTKS,seq_9762f804800b12a7,0.00032,-3.494850021680094,s^(-1),wildtype,SABIO, +fold1_WT_idx001661,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1661,1.1.1.27,Toxoplasma gondii,pyruvate,[Na+],MNHSLKPWNTFGIDHNAQHIVCAEDEQQLLNAWQYATAEGQPVLILGEGSNVLFLEDYRGTVIINRIKGIEIHDEPDAWYLHVGAGENWHRLVKYTLQEGMPGLENLALIPGCVGSSPIQNIGAYGVELQRVCAYVDSVELATGKQVRLTAKECRFGYRDSIFKHEYQDRFAIVAVGLRLPKEWQPVLTYGDLTRLDPTTVTPQQVFNAVCHMRTTKLPDPKVNGNAGSFFKNPVVSAETAKALLSQFPTAPNYPQADGSVKLAAGWLIDQCQLKGMQIGGAAVHRQQALVLINEDNAKSEDVVQLAHHVRQKVGEKFNVWLEPEVRFIGASGEVSAVETIS,seq_22b573638e1e37d5,4.0,0.6020599913279624,s^(-1),wildtype,SABIO, +fold1_WT_idx001662,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1662,1.1.1.27,Toxoplasma gondii,pyruvate,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MNHSLKPWNTFGIDHNAQHIVCAEDEQQLLNAWQYATAEGQPVLILGEGSNVLFLEDYRGTVIINRIKGIEIHDEPDAWYLHVGAGENWHRLVKYTLQEGMPGLENLALIPGCVGSSPIQNIGAYGVELQRVCAYVDSVELATGKQVRLTAKECRFGYRDSIFKHEYQDRFAIVAVGLRLPKEWQPVLTYGDLTRLDPTTVTPQQVFNAVCHMRTTKLPDPKVNGNAGSFFKNPVVSAETAKALLSQFPTAPNYPQADGSVKLAAGWLIDQCQLKGMQIGGAAVHRQQALVLINEDNAKSEDVVQLAHHVRQKVGEKFNVWLEPEVRFIGASGEVSAVETIS,seq_22b573638e1e37d5,36.0,1.5563025007672873,s^(-1),wildtype,SABIO, +fold1_MD_idx001670,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1670,1.1.1.27,Toxoplasma gondii,nadh,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O,MNSELDYYEKFEEVHGILMYKDFVKYWDNVEAFQARPDDLVIATYPKSGTTWVSEIVYMIYKEGDVEKCKEDVIFNRIPFLECRKENLMNGVKQLDEMNSPRIVKTHLPPELLPASFWEKDCKIIYLCRNAKDVAVAFYYFFLMVAGHPNPGSFPEFVEKFMQGQVPYGSWYKHVKSWWEKGKSPRVLFLFYEDLKEDIRKEVIKLIHFLERKPSEELVDRIIHHTSFQEMKNNPSTNYTTLPDEIMNQKLSPFMRKGITGDWKNHFTVALNEKFDKHYEQQMKESTLKFRTEI,seq_f115c72a2e0b0447,0.123,-0.9100948885606021,s^(-1),wildtype,SABIO, +fold1_WT_idx001670,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1670,1.1.1.27,Toxoplasma gondii,nadh,O=C([O-])CCC(=O)[O-],MQTFQADLAIVGAGGAGLRAAIAAAQANPNAKIALISKVYPMRSHTVAAEGGSAAVAQDHDSFEYHFHDTVAGGDWLCEQDVVDYFVHHCPTEMTQLELWGCPWSRRPDGSVNVRRFGGMKIERTWFAADKTGFHMLHTLFQTSLQFPQIQRFDEHFVLDILVDDGHVRGLVAMNMMEGTLVQIRANAVVMATGGAGRVYRYNTNGGIVTGDGMGMALSHGVPLRDMEFVQYHPTGLPGSGILMTEGCRGEGGILVNKNGYRYLQDYGMGPETPLGEPKNKYMELGPRDKVSQAFWHEWRKGNTISTPRGDVVYLDLRHLGEKKLHERLPFICELAKAYVGVDPVKEPIPVRPTAHYTMGGIETDQNCETRIKGLFAVGECSSVGLHGANRLGSNSLAELVVFGRLAGEQATERAATAGNGNEAAIEAQAAGVEQRLKDLVNQDGGENWAKIRDEMGLAMEEGCGIYRTPELMQKTIDKLAELQERFKRVRITDTSSVFNTDLLYTIELGHGLNVAECMAHSAMARKESRGAHQRLDEGCTERDDVNFLKHTLAFRDADGTTRLEYSDVKITTLPPAKRVYGGEADAADKAEAANKKEKANG,seq_ed22cae9943253ff,514.5,2.7113853790984517,s^(-1),wildtype,SABIO, +fold1_WT_idx001674,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1674,1.1.1.27,Toxoplasma gondii,3-hydroxypyruvate,O=C([O-])/C=C/C(=O)[O-],MLNAARGLAIRLSTRRALSYSGPCCAAKTSNIAEYKVVDHAFDAVVVGAGGAGLRAAMGLSEGGLKTAVITKLFPTRSHTVAAQGGVNAALGNMNPDDWRWHFYDTVKGSDWLGDQDAIHYMTREAVRAVIELENYGMPFSRTADGKIYQRAFGGQSNDFGRGGQAHRTCCVADRTGHSMLHTLYGSSLQYNCQYFIEFFALDLIMDKGACVGVVAMDLEDGTIHRFRSKNTVLATGGYGRAFFSCTSAHTCTGDGTALATRAGIGNSDMEFVQFHPTGIYGAGCLITEGSRGEGGFLVNSKGERFMERYAPNAKDLASRDVVSRAMTVEIMEGRGVGPEKDHIYLQLHHLPVEQLLTRLPGISETAKIFAGVDVAKEPIPVIPTVHYNMGGVPTNYMGQVLKYTRAKGDQLVPGLYAAGEAAAHSVHGANRLGANSLLDLVIFGRACALSILKNTKPGETPPDLPANAGEASIANLDKMRHANGDIPTAELRLQMQKTMQKHAAVFRRGDILAEGVEKMKGLYKDLKHLKTTDRGLVWNSDLIETLELQNLMLNAMQTIVAAENRKESRGAHARDDFPNRIDEYDYSKPLEGQVKKPIDQHWRKHSIIYQEPETGKVTLDYRPVIDKTLDKSETDWVPPKVRSY,seq_11221e8ba277b33a,100.0,2.0,s^(-1),wildtype,SABIO, +fold1_WT_idx001684,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1684,1.1.1.27,Plasmodium falciparum,3-hydroxypyruvate,CCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MAATLLARACGLVRGAPWPWGWRRLHTVYQSVELPETHQMLRQTCRDFAEKELFPIAAQVDKEHRFPAAQVKKMGELGLMAMNVPEELSGAGLDYLAYSIAMEEISRGCASTGVIMSVNNSLYLGPILKFGTKEQKQQWVAPFTSGDKIGCFALSEPGNGSDAGAAATTARADGDSWVLSGTKAWITNAWEASAVVVFASTDRSLHNKGISAFLVPMPTPGLTLGKKEDKLGIRASSTANLIFEDRRIPKDSLLGEPGLGFKIAMQTLDTGRIGIASQALGIAQAALDCAVTYAENRSAFGAPLTKLQAIQFKLADMALALESARLLTWRAAMLKDNKKPFTKEAAMAKLAASEAATAITHQAMQILGGMGYVKEMPAERHYRDARITEIYEGTSEIQRLVVAGHLLKSYRS,seq_c2a04e33be203c6e,1.35,0.13033376849500614,s^(-1),wildtype,SABIO, +fold1_MD_idx001686,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1686,1.1.1.27,Homo sapiens,nad+,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CCC(=O)O,MTERIRNVALRSKVCPAETASELIKHGDVVGTSGFTGAGYPKEVPKALAQRMEAAHDRGEKYQISLITGASTGPQLDGELAKANGVYFRSPFNTDATMRNRINAGETEYFDNHLGQVAGRAVQGNYGKFNIALVEATAITEDGGIVPTSSVGNSQTFLNLAEKVIIEVNEWQNPMLEGIHDIWDGNVSGVPTRDIVPIVRADQRVGGPVLRVNPDKIAAIVRTNDRDRNAPFAAPDETAKAIAGYLLDFFGHEVKQNRLPPSLLPLQSGVGNVANAVLEGLKEGPFENLVGYSEVIQDGMLAMLDSGRMRIASASSFSLSPEAAEEINNRMDFFRSKIILRQQDVSASPGIIRRLGCIAMNGMIEADIYGNVNSTRVMGSKMMNGIGGSGDFARSSYLSIFLSPSTAKGGKISAIVPMAAHVDHIMQDAQIFVTEQGLADLRGLSPVQRAREIISKCAHPDYRPMLQDYFDRALKNSFGKHTPHLLTEALSWHQRFIDTGTMLPS,seq_b1cfb0fda4970b33,10.8,1.0334237554869496,s^(-1),wildtype,SABIO, +fold1_WT_idx001687,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1687,1.1.1.27,Homo sapiens,3-hydroxypyruvate,CCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MAAALLARASGPARRALCPRAWRQLHTIYQSVELPETHQMLLQTCRDFAEKELFPIAAQVDKEHLFPAAQVKKMGGLGLLAMDVPEELGGAGLDYLAYAIAMEEISRGCASTGVIMSVNNSLYLGPILKFGSKEQKQAWVTPFTSGDKIGCFALSEPGNGSDAGAASTTARAEGDSWVLNGTKAWITNAWEASAAVVFASTDRALQNKGISAFLVPMPTPGLTLGKKEDKLGIRGSSTANLIFEDCRIPKDSILGEPGMGFKIAMQTLDMGRIGIASQALGIAQTALDCAVNYAENRMAFGAPLTKLQVIQFKLADMALALESARLLTWRAAMLKDNKKPFIKEAAMAKLAASEAATAISHQAIQILGGMGYVTEMPAERHYRDARITEIYEGTSEIQRLVIAGHLLRSYRS,seq_d9cf0e9648297aa8,20.7,1.3159703454569178,s^(-1),wildtype,SABIO, +fold1_MD_idx001694,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1694,1.1.1.28,Lactobacillus plantarum,d-lactate,C=CC[N+](C)(C)c1ccc(CCC(=O)CCc2ccc([N+](C)(C)CC=C)cc2)cc1,MRPPQCLLHTPSLASPLLLLLLWLLGGGVGAEGREDAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPGGTGGNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDALSDTPEALINAGDFHGLQVLVGVVKDEGSYFLVYGAPGFSKDNESLISRAEFLAGVRVGVPQVSDLAAEAVVLHYTDWLHPEDPARLREALSDVVGDHNVVCPVAQLAGRLAAQGARVYAYVFEHRASTLSWPLWMGVPHGYEIEFIFGIPLDPSRNYTAEEKIFAQRLMRYWANFARTGDPNEPRDPKAPQWPPYTAGAQQYVSLDLRPLEVRRGLRAQACAFWNRFLPKLLSATDTLDEAERQWKAEFHRWSSYMVHWKNQFDHYSKQDRCSDL,seq_5066e8aa1ee52369,2833.333,3.452297619901159,s^(-1),wildtype,SABIO, +fold1_MD_idx001700,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1700,1.1.1.28,Lactobacillus delbrueckii subsp. bulgaricus,nadh,O=C(O)Cc1cccc2ccccc12,MEMLEEHRCFEGWQQRWRHDSSTLNCPMTFSIFLPPPRDHTPPPVLYWLSGLTANDENFTTKAGAQRVAAELGIVLVMPDTSPRGEKVANDDGYDLGQGAGFYLNATQPPWATHYRMYDYLRDELPALVQSQFNVSDRCAISGHSMGGHGALIMALKNPGKYTSVSAFAPIVNPCSVPWGIKAFSSYLGEDKNAWLEWDSCALMYASNAQDAIPTLIDQGDNDQFLADQLQPAVLAEAARQKAWPMTLRIQPGYDHSYYFIASFIEDHLRFHAQYLLK,seq_c656b312967243f1,5.1,0.7075701760979364,s^(-1),wildtype,SABIO, +fold1_WT_idx001711,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1711,1.1.1.28,Lactobacillus delbrueckii subsp. bulgaricus,d-lactate,CCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MAARLLLRSLRVLSARSATLPPPSARCSHSGAEARLETPSAKKLTDIGIRRIFSSEHDIFRESVRKFFQEEVIPYHEEWEKAGEVSRELWEKAGKQGLLGINIAEKHGGIGGDLLSTAVTWEEQAYSNCTGPGFSLHSDIVMPYIANYGTKEQIEQFIPQMTAGKCIGAIAMTEPGAGSDLQGVRTNAKRSGSDWILNGSKVFITNGWLSDLVIVVAVTNREARSPAHGISLFLVENGMKGFIKGKKLHKMGMKAQDTAELFFEDVRLPASALLGEENKGFYYLMQELPQERLLIADLAISACEFMFEETRNYVRQRKAFGKTVAHIQTVQHKLAELKTNICVTRAFVDSCLQLHETKRLDSASASMAKYWASELQNTVAYQCVQLHGGWGYMWEYPIAKAYVDARVQPIYGGTNEIMKELIARQIVSDS,seq_65e8b421b2e5b01d,2.4,0.38021124171160603,s^(-1),wildtype,SABIO, +fold1_WT_idx001712,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1712,1.1.1.282,Escherichia coli,quinate,Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C,MAARLLLRSLRVLSARSATLPPPSARCSHSGAEARLETPSAKKLTDIGIRRIFSSEHDIFRESVRKFFQEEVIPYHEEWEKAGEVSRELWEKAGKQGLLGINIAEKHGGIGGDLLSTAVTWEEQAYSNCTGPGFSLHSDIVMPYIANYGTKEQIEQFIPQMTAGKCIGAIAMTEPGAGSDLQGVRTNAKRSGSDWILNGSKVFITNGWLSDLVIVVAVTNREARSPAHGISLFLVENGMKGFIKGKKLHKMGMKAQDTAELFFEDVRLPASALLGEENKGFYYLMQELPQERLLIADLAISACEFMFEETRNYVRQRKAFGKTVAHIQTVQHKLAELKTNICVTRAFVDSCLQLHETKRLDSASASMAKYWASELQNTVAYQCVQLHGGWGYMWEYPIAKAYVDARVQPIYGGTNEIMKELIARQIVSDS,seq_65e8b421b2e5b01d,5.4,0.7323937598229685,s^(-1),wildtype,SABIO, +fold1_MD_idx001714,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1714,1.1.1.282,Escherichia coli,nad+,CCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MLRSCAARLRTLGALCLPPVGRRLPGSEPRPELRSFSSEVILKDCSVPNPSWNKDLRLLFDQFMKKCEDGSWKRLPSYKRTPTEWIQDFKTHFLDPKLMKEEQMSQAQLFTRSFDDGLGFEYVMFYNDIEKRMVCLFQGGPYLEGPPGFIHGGAIATMIDATVGMCAMMAGGIVMTANLNINYKRPIPLCSVVMINSQLDKVEGRKFFVSCNVQSVDEKTLYSEATSLFIKLNPAKSLT,seq_0c3ca2d4929c5408,2.4,0.38021124171160603,s^(-1),wildtype,SABIO, +fold1_WT_idx001716,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1716,1.1.1.282,Escherichia coli,nad+,CCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MAAGFGRCCRVLRSISRFHWRSQHTKANRQREPGLGFSFEFTEQQKEFQATARKFAREEIIPVAAEYDKTGEYPVPLIRRAWELGLMNTHIPENCGGLGLGTFDACLISEELAYGCTGVQTAIEGNSLGQMPIIIAGNDQQKKKYLGRMTEEPLMCAYCVTEPGAGSDVAGIKTKAEKKGDEYIINGQKMWITNGGKANWYFLLARSDPDPKAPANKAFTGFIVEADTPGIQIGRKELNMGQRCSDTRGIVFEDVKVPKENVLIGDGAGFKVAMGAFDKTRPVVAAGAVGLAQRALDEATKYALERKTFGKLLVEHQAISFMLAEMAMKVELARMSYQRAAWEVDSGRRNTYYASIAKAFAGDIANQLATDAVQILGGNGFNTEYPVEKLMRDAKIYQIYEGTSQIQRLIVAREHIDKYKN,seq_adf99399828d42be,11.9,1.0755469613925308,s^(-1),wildtype,SABIO, +fold1_WT_idx001723,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1723,1.1.1.284,Arabidopsis thaliana,nad+,O=C([O-])/C=C/C(=O)[O-],MTASLTTKFLNNTYENPFMNASGVHCMTTQELDELANSKAGAFITKSATTLEREGNPEPRYISVPLGSINSMGLPNEGIDYYLSYVLNRQKNYPDAPAIFFSVAGMSIDENLNLLRKIQDSEFNGITELNLSCPNVPGKPQVAYDFDLTKETLEKVFAFFKKPLGVKLPPYFDFAHFDIMAKILNEFPLAYVNSINSIGNGLFIDVEKESVVVKPKNGFGGIGGEYVKPTALANVRAFYTRLRPEIKVIGTGGIKSGKDAFEHLLCGASMLQIGTELQKEGVKIFERIEKELKDIMEAKGYTSIDQFRGKLNSI,seq_11799e02e8f07cc7,2.3,0.36172783601759284,s^(-1),wildtype,SABIO, +fold1_MD_idx001725,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1725,1.1.1.292,Ensifer adhaerens,nadph,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccc(O)cc1,MARSITMQQRIEFGDCDPAGIVWFPNYHRWLDAASRNYFIKCGLPPWRQTVVERGIVGTPIVSCNASFVCTASYDDVLTIETCIKEWRRASFVQRHSVSRTTPGGDVQLVMRADEIRVFAMNDGERLRAIEVPADYIELCS,seq_298e472251ad19df,7.07,0.8494194137968994,s^(-1),wildtype,SABIO, +fold1_WT_idx001726,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1726,1.1.1.292,Ensifer adhaerens,nadph,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MANQRMLGFVHTAQRMPDKRPAAERRQDFAEIYARFSDERANEQANRCSQCGVPFCQVHCPVSNNIPDWLKLTSEGRLEEAYEVSQATNNFPEICGRICPQDRLCEGNCVIEQSTHGAVTIGSVEKYINDTAWDQGWVKPRTPSRELGLSVGVIGAGPAGLAAAEELRAKGYEVHVYDRYDRMGGLLVYGIPGFKLEKSVVERRVKLLADAGVIYHPNFEVGRDASLPELRRKHVAVLVATGVYKARDIKAPGSGLGNIVAALDYLTTSNKVSLGDTVEAYENGSLNAAGKHVVVLGGGDTAMDCVRTAIRQGATSVKCLYRRDRKNMPGSQREVAHAEEEGVEFIWQAAPEGFTGDTVVTGVRAVRIHLGVADATGRQTPQVIEGSEFTVQADLVIKALGFEPEDLPNAFDEPELKVTRWGTLLVDHRTKMTNMDGVFAAGDIVRGASLVVWAIRDGRDAAEGIHAYAKAKAEAPVAVAAE,seq_e2a1e4ab03f3e788,0.22,-0.6575773191777937,s^(-1),wildtype,SABIO, +fold1_WT_idx001734,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1734,1.1.1.292,Ensifer adhaerens,"1,5-anhydro-d-fructose",O=C(O)C(=O)Cc1ccccc1,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,seq_0315d793f068a19d,113.0,2.05307844348342,s^(-1),wildtype,BRENDA, +fold1_MD_idx001737,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1737,1.1.1.3,Arabidopsis thaliana,l-homoserine,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,MNLSLSDLHRQVSRLVQQESGDCTGKLRGNVAANKETTFQGLTIASGARESEKVFAQTVLSHVANIVLTQEDTAKLLQSTVKHNLNNYELRSVGNGNSVLVSLRSDQMTLQDAKVLLEAALRQESGARGHVSSHSHSVLHAPGTPVREGLRSHLDPRTPPLPPRERPHTSGHHGAGEARATAPSTVSPYGPEARAELSSRLTTLRNTLAPATNDPRYLQACGGEKLNAFRDIQCCRQTAVRADLNANYIQVGNTRTIACQYPLQSQLESHFRMLAENRTPVLAVLASSSEIANQRFGMPDYFRQSGTYGSITVESKMTQQVGLGDGIMADMYTLTIREAGQKTISVPVVHVGNWPDQTAVSSEVTKALASLVDQTAETKRNMYESKGSSAVADDSKLRPVIHCRAGVGRTAQLIGAMCMNDSRNSQLSVEDMVSQMRVQRNGIMVQKDEQLDVLIKLAEGQGRPLLNS,seq_099b6af9b5404b80,160.0,2.204119982655925,s^(-1),wildtype,SABIO, +fold1_MD_idx001738,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1738,1.1.1.3,Arabidopsis thaliana,nadph,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,MNLSLSDLHRQVSRLVQQESGDCTGKLRGNVAANKETTFQGLTIASGARESEKVFAQTVLSHVANIVLTQEDTAKLLQSTVKHNLNNYELRSVGNGNSVLVSLRSDQMTLQDAKVLLEAALRQESGARGHVSSHSHSVLHAPGTPVREGLRSHLDPRTPPLPPRERPHTSGHHGAGEARATAPSTVSPYGPEARAELSSRLTTLRNTLAPATNDPRYLQACGGEKLNRFRDIQCCRQTAVRADLNANYIQVGNTRTIACQYPLQSQLESHFRMLAENRTPVLAVLASSSEIANQRFGMPDYFRQSGTYGSITVESKMTQQVGLGDGIMADMYTLTIREAGQKTISVPVVHVGNWPDQTAVSSEVTKALASLVDQTAETKRNMYESKGSSAVADDSKLRPVIHCRAGVGRTAQLIGAMCMNDSRNSQLSVEDMVSQMAVQRNGIMVQKDEQLDVLIKLAEGQGRPLLNS,seq_53ac39e9a027ed83,66.6,1.823474229170301,s^(-1),wildtype,SABIO, +fold1_MD_idx001743,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1743,1.1.1.311,Aromatoleum aromaticum EbN1,nad+,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,MNLSLSDLHRQVSRLVQQESGDCTGKLRGNVAANKETTFQGLTIASGARESEKVFAQTVLSHVANIVLTQEDTAKLLQSTVKHNLNNYELRSVGNGNSVLVSLRSDQMTLQDAKVLLEAALRQESGARGHVSSHSHSVLHAPGTPVREGLRSHLDPRTPPLPPRERPHTSGHHGAGEARATAPSTVSPYGPEARAELSSRLTTLRNTLAPATNDPRYLQACGGEKLNRFRDIQCCRQTAVRADLNANYIQVGNTRTIACQYPLQSQLESHFRMLAENRTPVLAVLASSSEIANQRFGMPDYFRQSGTYGSITVESKMTQQVGLGDGIMADMYTLTIREAGQKTISVPVVHVGNWPDQTAVSSEVTKALASLVDQTAETKRNMYESKGSSAVADDSKLRPVIHCRAGVGRTAQLIGAMCMNDSRNSQLSVEDMVSQMRVQRNGIMVEKDEQLDVLIKLAEGQGRPLLNS,seq_842963309a88cd0c,487.0,2.6875289612146345,s^(-1),wildtype,SABIO, +fold1_MD_idx001760,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1760,1.1.1.357,Homo sapiens,5alpha-androstane-3alpha-ol-17-one,CCOP(=O)(OCC)Oc1ccc([N+](=O)[O-])cc1,MQTRRVVLKSAAAAGTLLGGLAGCASVAGSIGTGDRINTVRGPITISEAGFTLTHEHICGSSAGFLRAWPEFFGSRKALAEKAVRGLRRARAAGVRTIVDVSTFDIGRDVSLLAEVSRAADVHIVAATGLWFDPPLSMRLRSVEELTQFFLREIQYGIEDTGIRAGIIKVATTGKATPFQELVLKAAARASLATGVPVTTHTAASQRDGEQQAAIFESEGLSPSRVCIGHSDDTDDLSYLTALAARGYLIGLDNIPHSAIGLEDNASASALLGIRSWQTRALLIKALIDQGYMKQILVSNDWLFGFSSYVTNIMDVMDRVNPDGMAFIPLRVIPFLREKGVPQETLAGITVTNPARFLSPTLRAS,seq_c657504b6f99a332,3600.0,3.5563025007672873,s^(-1),wildtype,SABIO, +fold1_MD_idx001767,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1767,1.1.1.357,Homo sapiens,"5alpha-pregnan-3alpha,20alpha-diol",CC(O)=N[C@@H]1[C@@H](O)C[C@](Oc2ccc3c(C)cc(=O)oc3c2)(C(=O)O)O[C@H]1C(O)[C@H](O)CO,MLPSTVQTLTLLLTSGGVLLSLYVSASLSYLLYSDVLLKFSSTKTTAPTMSLECTNASNAQTVNHSATKEMTFPPPEPEWTYPRLSCQGSTFQKALLISPHRFGEIKGNSAPLIIREPFVACGPKECRHFALTHYAAQPGGYYNGTRKERNKLRHLVSVKLGKIPTVENSIFHMAAWSGSACHDGREWTYIGVDGPDNDALVKIKYGEAYTDTYHSYAHNILRTQESACNCIGGDCYLMITDGSASGISKCRFLKIREGRIIKEILPTGRVEHTEECTCGFASNKTIECACRDNSYTAKRPFVKLNVETDTAEIRLMCTKTYLDTPRPDDGSIAGPCESNGDKWLGGIKGGFVHQRMASKIGRWYSRTMSKTNRMGMELYVKYDGDPWTDSDALTLSGVMVSIEEPGWYSFGFEIKDKKCDVPCIGIEMVHDGGKDTWHSAATAIYCLMGSGQLLWDTVTGVDMAL,seq_1ff96a354f569483,0.03,-1.5228787452803376,s^(-1),wildtype,SABIO, +fold1_WT_idx001774,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1774,1.1.1.357,Homo sapiens,20alpha-hydroxy-5beta-pregnan-3-one,N[C@H](CCC(=O)O)C(=O)O,MTPKIAIIGEGVIGCSTALQVAQAVPDARVTVLSDRPFEQTCSFGPAGLFRIDDIANREFGKSTFDWFAHLHRTEKGDKTGVKLLSGHIQSDSKERLEQQQKAYGDIVYNFRFLEKREILDLFPNPSEHCIHYTAFASEGNKYVPYLKFQCQARGVEFLHRKVRDLEELANEGYDVIVNCAGLSGGTLAGDDDSVYPIRGVVLDVEAHWHKHFNYKDFITFTIPKENSVVIGSVKQENRWDLEITDVDRKDILERYVALHPAMREPKILGEWSGLRPARKTIRIEKVEKKSEKSGKKYTVVHHYGHGGNGFTLGWGTAVEATKLVKSALNSSKL,seq_04ab2ca0a1865595,5.31,0.725094521081469,s^(-1),wildtype,SABIO, +fold1_MD_idx001776,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1776,1.1.1.357,Homo sapiens,nadp+,COc1ccc2c(c1)O[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N2O,MALLAAATLNPTTHLSLRSRAGRNSENLWLRSAASSQKSKGRFCNLTIRAGTPSKPAEPIGPVFTKLKPWQIPKRDWFDKDFLFGASTSAYQIEGAWNEDGKGPSTWDHFCHTYPERISDRTNGDVAANSYHLYEEDVKALKDMGMKVYRFSIAWSRILPDGTGKVNQAGIDYYNKLINSLIDNDIVPYVTIWHWDTPQALEDKYGGFLNRKIVDDYKQFAEVCFKNFGDRVKNWFTFNEPHTYCCFSYGEGIHAPGRCSPGMDCAVPKGDSLREPYTAGHHILLAHAEAVELFKACYNKHGDSKIGMAFDVMGYEPFQDSFLDDQARERSIDYNLGWFLEPVVRGDYPFSMRSLIGDRLPKFTKEEQEKLASSCDIMGLNYYTSRFSKHIDISSDFTPKLNTDDAYASSETKGSDGNDIGPITGTYWIYMYPKGLTDLLLIMKEKYGNPPIFITENGIADVDFDPTMTDPLDDWKRLDYLQRHISAVKDAIDQGADVRGHFTWGLIDNFEWSLGYSSRFGLVYIDKKDGNKRKLKKSAKWFAKFNSVPKRLLKTTNNNATVTVTSVSV,seq_e3065958d9876e07,73.3,1.865103974641128,s^(-1),wildtype,SABIO, +fold1_WT_idx001790,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1790,1.1.1.357,Homo sapiens,nadp+,N=C(N)NCCC[C@H](N)C(=O)O,MNVFFMFSLLFLAALGSCADDRNPLAECFQENDYEEFLEIARNGLKATSNPKHVVIVGAGMAGLSAAYVLAGAGHQVTVLEASERPGGRVRTYRNEEAGWYANLGPMRLPEKHRIVREYIRKFDLRLNEFSQENDNAWYFIKNIRKKVGEVKKDPGLLKYPVKPSEAGKSAGQLYEESLGKVVEELKRTNCSYILNKYDTYSTKEYLIKEGDLSPGAVDMIGDLLNEDSGYYVSFIESLKHDDIFAYEKRFDEIVDGMDKLPTAMYRDIQDKVHFNAQVIKIQQNDQKVTVVYETLSKETPSVTADYVIVCTTSRAVRLIKFNPPLLPKKAHALRSVHYRSGTKIFLTCTTKFWEDDGIHGGKSTTDLPSRFIYYPNHNFTNGVGVIIAYGIGDDANFFQALDFKDCADIVFNDLSLIHQLPKKDIQSFCYPSVIQKWSLDKYAMGGITTFTPYQFQHFSDPLTASQGRIYFAGEYTAQAHGWIDSTIKSGLRAARDVNLASENPSGIHLSNDNEL,seq_5d590e3bd8d30824,1.32,0.12057393120584989,s^(-1),wildtype,SABIO, +fold1_WT_idx001791,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1791,1.1.1.357,Homo sapiens,nadp+,CCCC[C@H](N)C(=O)O,MNVFFMFSLLFLAALGSCADDRNPLAECFQENDYEEFLEIARNGLKATSNPKHVVIVGAGMAGLSAAYVLAGAGHQVTVLEASERPGGRVRTYRNEEAGWYANLGPMRLPEKHRIVREYIRKFDLRLNEFSQENDNAWYFIKNIRKKVGEVKKDPGLLKYPVKPSEAGKSAGQLYEESLGKVVEELKRTNCSYILNKYDTYSTKEYLIKEGDLSPGAVDMIGDLLNEDSGYYVSFIESLKHDDIFAYEKRFDEIVDGMDKLPTAMYRDIQDKVHFNAQVIKIQQNDQKVTVVYETLSKETPSVTADYVIVCTTSRAVRLIKFNPPLLPKKAHALRSVHYRSGTKIFLTCTTKFWEDDGIHGGKSTTDLPSRFIYYPNHNFTNGVGVIIAYGIGDDANFFQALDFKDCADIVFNDLSLIHQLPKKDIQSFCYPSVIQKWSLDKYAMGGITTFTPYQFQHFSDPLTASQGRIYFAGEYTAQAHGWIDSTIKSGLRAARDVNLASENPSGIHLSNDNEL,seq_5d590e3bd8d30824,1.21,0.08278537031645007,s^(-1),wildtype,SABIO, +fold1_MD_idx001793,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1793,1.1.1.37,Triticum aestivum,nadh,O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,MAFPAGFGWAAATAAYQVEGGWDADGKGPCVWDTFTHQGGERVFKNQTGDVACGSYTLWEEDLKCIKQLGLTHYRFSLSWSRLLPDGTTGFINQKGIDYYNKIIDDLLKNGVTPIVTLYHFDLPQTLEDQGGWLSEAIIESFDKYAQFCFSTFGDRVKQWITINEANYLSVMSYDLGMFPPGIPHFGTGGYQAAHNLIKAHARSWHSYDSLFRKKQKGMVSLSLFAVWLEPADPNSVSDQEAAKRAITFHLDLFAKPIFIDGDYPEVVKSQIASMSQKQGYPSSRLPEFTEEEKKMIKGTADFFAVQYYTTRLIKYQENKKGELGILQDAEIEFFPDPSWKNVDWIYVVPWGVCKLLKYIKDTYNNPVIYITENGFPQSDPAPLDDTQRWEYFRQTFQELFKAIQLDKVNLQVYCAWSLLDNFEWNQGYSSRFGLFHVDFEDPARPRVPYTSAKEYAKIIRNNGLEAHL,seq_a028a72a1c1005a1,1.27,0.10380372095595687,s^(-1),wildtype,SABIO, +fold1_MD_idx001796,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1796,1.1.1.37,Corynebacterium glutamicum,oxaloacetate,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,MAFPAGFGWAAATAAYQVEGGWDADGKGPCVWDTFTHQGGERVFKNQTGDVACGSYTLWEEDLKCIKQLGLTHYRFSLSWSRLLPDGTTGFINQKGIDYYNKIIDDLLKNGVTPIVTLYHFDLPQTLEDQGGWLSEAIIESFDKYAQFCFSTFGDRVKQWITINEANYLSVMSYDLGMFPPGIPHFGTGGYQAAHNLIKAHARSWHSYDSLFRKKQKGMVSLSLFAVWLEPADPNSVSDQEAAKRAITFHLDLFAKPIFIDGDYPEVVKSQIASMSQKQGYPSSRLPEFTEEEKKMIKGTADFFAVQYYTTRLIKYQENKKGELGILQDAEIEFFPDPSWKNVDWIYVVPWGVCKLLKYIKDTYNNPVIYITENGFPQSDPAPLDDTQRWEYFRQTFQELFKAIQLDKVNLQVYCAWSLLDNFEWNQGYSSRFGLFHVDFEDPARPRVPYTSAKEYAKIIRNNGLEAHL,seq_a028a72a1c1005a1,0.31,-0.5086383061657274,s^(-1),wildtype,SABIO, +fold1_WT_idx001799,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1799,1.1.1.37,Corynebacterium glutamicum,nad+,NCC[C@H](N)C(=O)O,MNDFLLLLLVLFLGVPRSENHVINLEECFQEPEYENWLATASHGLTKTLNPKKIVIVGAGISGLTAAKLFREAGHEVVILEASDRVGGRIKTHREDGWYVDVGPMRVPQTHRIVREYIKKFNISLNPFRQTDENAWYLIKHVRQKMSANNPENFGYQLNPNERGKSASQLFDETLDKVTDDCTLQKEKYDSFSTKEYLIKEGKLSTGAVEMIGDFLNEEAGFHNSFLISVMDHFLFLNNSFDEITGGFDQLPERFFKDMDSIVHLNSTVEKIVHINNKVTVFYEGLSTNMRLVADYVLITATARATRLIKFVPPLSIPKTRALRSLIYASATKIILVCTDKFWEKDGIHGGRSITDLPSRVIYYPNHDFTNGIGVLLASYTWYSDSEFYTTLSDEKCVDVVMDDLVEIHNVSKDYLKSVCGKHVVQKWALDQYSMGAFSTYTPYQITHYSQMLAQNEGRIYFAGEYTAHPHGWIETSMKSAIREAINIHNA,seq_4710f3e100504a6f,5.9,0.7708520116421442,s^(-1),wildtype,SABIO, +fold1_MD_idx001810,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1810,1.1.1.37,Talaromyces emersonii,nad+,OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,MTKEVCSNIGLWLLLTLLIGNYVVNLEASHHVYKRLTQSTNTKSPSVNQPYRTGFHFQPPKNWMNDPNGPMIYKGIYHLFYQWNPKGAVWGNIVWAHSTSTDLINWDPHPPAIFPSAPFDINGCWSGSATILPNGKPVILYTGIDPKNQQVQNIAEPKNLSDPYLREWKKSPLNPLMAPDAVNGINASSFRDPTTAWLGQDKKWRVIIGSKIHRRGLAITYTSKDFLKWEKSPEPLHYNDGSGMWECPDFFPVTRFGSNGVETSSFGEPNEILKHVLKISLDDTKHDYYTIGTYDRVKDKFVPDNGFKMDGTAPRYDYGKYYASKTFFDSAKNRRILWGWTNESSSVEDDVEKGWSGIQTIPRKIWLDRSGKQLIQWPVREVERLRTKQVKNLRNKVLKSGSRLEVYGVTAAQADVEVLFKVRDLEKADVIEPSWTDPQLICSKMNVSVKSGLGPFGLMVLASKNLEEYTSVYFRIFKARQNSNKYVVLMCSDQSRSSLKEDNDKTTYGAFVDINPHQPLSLRALIDHSVVESFGGKGRACITSRVYPKLAIGKSSHLFAFNYGYQSVDVLNLNAWSMNSAQIS,seq_629c214431abc50d,61.0,1.7853298350107671,s^(-1),wildtype,SABIO, +fold1_WT_idx001811,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1811,1.1.1.37,Plasmodium falciparum,nad+,N[C@@H](Cc1ccccc1)C(=O)O,DDRRSPLEECFQQNDYEEFLEIAKNGLKKTXNPKHVXV,seq_0c519c55a6579e94,10.75,1.0314084642516241,s^(-1),wildtype,SABIO, +fold1_WT_idx001816,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1816,1.1.1.37,Plasmodium falciparum,nadh,CSCC[C@H](N)C(=O)O,DDRRSPLEECFQQNDYEEFLEIARNSQLYQESLREDSSYHLSFIESLKSDALFSYEKKFWEADGIHGGKVINDLSLIHDLPKREIQALCYPSIKK,seq_5da46cfc3125af45,66.26,1.8212514315459412,s^(-1),wildtype,SABIO, +fold1_WT_idx001821,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1821,1.1.1.37,Plasmodium falciparum,oxaloacetate,CC(C)C[C@H](N)C(=O)O,MNVFSIFSLVFLAAFGSCADDRRSALEECFREADYEEFLEIARNGLKKTSNPKHVVVVGAGMAGLSAAYVLAGAGHRVTLLEASDRVGGRVNTYRDEKEGWYVNMGPMRLPERHRIVRTYIAKFGLKLNEFFQENENAWYFIRNIRKRVWEVKKDPGVFKYPVKPSEEGKSASQLYRESLKKVIEELKRTNCSYILDKYDTYSTKEYLIKEGNLSRGAVDMIGDLLNEDSSYYLSFIESLKNDDLFSYEKRFDEISDGFDQLPKSMHQAIAEMVHLNAQVIKIQRDAEKVRVAYQTPAKTLSYVTADYVIVCATSRAVRRISFEPPLPPKKAHALRSIHYKSATKIFLTCTRKFWEADGIHGGKSTTDLPSRFIYYPNHNFTSGVGVIVAYVLADDSDFFQALDIKTSADIVINDLSLIHQLPKNEIQALCYPSLIKKWSLDKYTMGALTSFTPYQFQDYIETVAAPVGRIYFAGEYTATVHGWLDSTIKSGLTAARNVNRASQKPSRIHLINDNQL,seq_9de69bde1a0f7937,1025.05,3.0107450499717583,s^(-1),wildtype,SABIO, +fold1_WT_idx001822,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1822,1.1.1.37,Plasmodium falciparum,oxaloacetate,CC[C@H](C)[C@H](N)C(=O)O,MNVFSIFSLVFLAAFGSCADDRRSALEECFREADYEEFLEIARNGLKKTSNPKHVVVVGAGMAGLSAAYVLAGAGHRVTLLEASDRVGGRVNTYRDEKEGWYVNMGPMRLPERHRIVRTYIAKFGLKLNEFFQENENAWYFIRNIRKRVWEVKKDPGVFKYPVKPSEEGKSASQLYRESLKKVIEELKRTNCSYILDKYDTYSTKEYLIKEGNLSRGAVDMIGDLLNEDSSYYLSFIESLKNDDLFSYEKRFDEISDGFDQLPKSMHQAIAEMVHLNAQVIKIQRDAEKVRVAYQTPAKTLSYVTADYVIVCATSRAVRRISFEPPLPPKKAHALRSIHYKSATKIFLTCTRKFWEADGIHGGKSTTDLPSRFIYYPNHNFTSGVGVIVAYVLADDSDFFQALDIKTSADIVINDLSLIHQLPKNEIQALCYPSLIKKWSLDKYTMGALTSFTPYQFQDYIETVAAPVGRIYFAGEYTATVHGWLDSTIKSGLTAARNVNRASQKPSRIHLINDNQL,seq_9de69bde1a0f7937,66.7,1.824125833916549,s^(-1),wildtype,BRENDA, +fold1_WT_idx001827,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1827,1.1.1.37,Thermus thermophilus,deamino-nadh,N[C@@H](CC(=O)O)C(=O)O,MNVFSIFSLVFLAAFGSCADDRRSALEECFREADYEEFLEIARNGLKKTSNPKHVVVVGAGMAGLSAAYVLAGAGHRVTLLEASDRVGGRVNTYRDEKEGWYVNMGPMRLPERHRIVRTYIAKFGLKLNEFFQENENAWYFIRNIRKRVWEVKKDPGVFKYPVKPSEEGKSASQLYRESLKKVIEELKRTNCSYILDKYDTYSTKEYLIKEGNLSRGAVDMIGDLLNEDSSYYLSFIESLKNDDLFSYEKRFDEISDGFDQLPKSMHQAIAEMVHLNAQVIKIQRDAEKVRVAYQTPAKTLSYVTADYVIVCATSRAVRRISFEPPLPPKKAHALRSIHYKSATKIFLTCTRKFWEADGIHGGKSTTDLPSRFIYYPNHNFTSGVGVIVAYVLADDSDFFQALDIKTSADIVINDLSLIHQLPKNEIQALCYPSLIKKWSLDKYTMGALTSFTPYQFQDYIETVAAPVGRIYFAGEYTATVHGWLDSTIKSGLTAARNVNRASQKPSRIHLINDNQL,seq_9de69bde1a0f7937,47.49,1.6766021695820184,s^(-1),wildtype,SABIO, +fold1_WT_idx001828,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1828,1.1.1.37,Trypanosoma cruzi,nadh,NCCc1ccc(O)cc1,KFALFSVLTLLSFHAVFSFTPLHTQHPLDPITKEEFLAVQTIVQNKYPISNNKLAFHYIGVDDPEKDLVLKYETSPTLISIPRKIFVVAIINSQTHEILIDLTIKSIVSDNIHNGYGFPVLSAAEQFLAIDLPLKYPPFIASVNKRGLNISEIVCSSFTMGWFGEEKNSRTVRVDCFMKESTVNIYVRPITGITIVADLDLMKIVEYHDRDTEAVPTAENTEYQVSKQSPPFGPKQHSLTSHQPQGPGFQINGTSVSWANWKFHIGFDVRAGIVISLASIYDLEKHKSRRVLYKGYISELFVPYQDPTEEFYFKTFFDSGEFGFGLSTVSLIPNRDCPPHAQFIDTYIHSADGTPIFLENAICVFEQYGNIMWRHTETGIPNESIEESRTEVDLAIRTVVTVGNYDNVLDWEFKTSGWMKPSIALSGILEIKGTNIKHKDEIKEEIHGKLVSANSIGIYHDHFYIYYLDFDIDGTQNSFEKTSLKTVRIVDGGSKRKSYWTTETQTAKTESDAKITIGLAPAELVVVNPNIKTAVGNEVGYRLIPAIPAHPLLTEDDYPQIRGAFTNYNVWVTPYNRTEKWAGGLYVDHSRGDDTLAVWTKKNREIVNKDIVMWHVVGIHHVPAQEDFPIMPLLSTSFELRPTNFFERNPVLKTLPPRDFTWPGCSN,seq_9a2295e8985f0799,12.8,1.1072099696478683,s^(-1),wildtype,SABIO, +fold1_MD_idx001839,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1839,1.1.1.37,Thermosulfidibacter takaii,oxaloacetate,CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MKIGIIGAMEEEVTLLRDKIENRQTISLGGCEIYTGQLNGTEVALLKSGIGKVAAALGATLLLEHCKPDVIINTGSAGGLAPTLKVGDIVVSDEARYHDADVTAFGYEYGQLPGCPAGFKADDKLIAAAEACIAELNLNAVRGLIVSGDAFINGSVGLAKIRHNFPQAIAVEMEATAIAHVCHNFNVPFVVVRAIADVADQQSHLSFDEFLAVAAKQSSLMVESLVQKLAHG,seq_d97bf7e96645b376,0.23,-0.6382721639824072,s^(-1),wildtype,SABIO, +fold1_WT_idx001841,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1841,1.1.1.370,Paracoccus laeviglucosivorans,d-glucose,N=C(O)CC[C@@H](N)C(=O)O,MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL,seq_090f564f2904021a,576.958335,2.7611444517468358,s^(-1),wildtype,SABIO, +fold1_WT_idx001842,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1842,1.1.1.370,Paracoccus laeviglucosivorans,scyllo-inositol,CSCC[C@@H](N)C(=O)O,MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL,seq_090f564f2904021a,2338.333335,3.3689064209542634,s^(-1),wildtype,SABIO, +fold1_WT_idx001843,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1843,1.1.1.370,Paracoccus laeviglucosivorans,scyllo-inositol,C[C@@H](N)C(=O)O,MRVCIIGAGVIGHSTAQSIYQHFHDRIAPLTIEVYADVFTPLTTSDGAAGLWQPYLYDKGNVQETKWNKETFQYLLSCLSSPDSVRMGIFLQSGYNLCTEPLPDPSFKDTVLGFRKLTQRELDMFPGYSFGWFNTALMVEGKTYLPWLMDWLRQRKVKFYQRKIGSFKELADIGADVIINCSGVRSGDLQPDPELQPGRGQIIKVDAPWLKHWILTHDSSSGVYNSPYIIPGSRLVTVGGVFQIGNWNLQNSSVDHKGIWEAACKLDPSLQHARIVEDWTGLRPARSKVRLERETIRSGPTSFEVIHNYGHGGFGLTIHRGCAEEAARLFGQILEQKGLLAHSKSRL,seq_ecc12a7da3835f32,190.0,2.278753600952829,s^(-1),wildtype,SABIO, +fold1_WT_idx001850,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1850,1.1.1.376,Azospirillum brasilense,l-arabinose,N[C@H](Cc1ccccc1)C(=O)O,MRVVVIGAGVIGLSTALCIHERYHSVLQPLDIKVYADRFTPLTTTDVAAGLWQPYLSDPNNPQEADWSQQTFDYLLSHVHSPNAENLGLFLISGYNLFHEAIPDPSWKDTVLGFRKLTPRELDMFPDYGYGWFHTSLILEGKNYLQWLTERLTERGVKFFQRKVESFEEVAREGADVIVNCTGVWAGALQRDPLLQPGRGQIMKVDAPWMKHFILTHDPERGIYNSPYIIPGTQTVTLGGIFQLGNWSELNNIQDHNTIWEGCCRLEPTLKNARIIGERTGFRPVRPQIRLEREQLRTGPSNTEVIHNYGHGGYGLTIHWGCALEAAKLFGRILEEKKLSRMPPSHL,seq_24d648ffae60e5c1,15.5,1.1903316981702914,s^(-1),wildtype,SABIO, +fold1_MD_idx001852,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1852,1.1.1.376,Azospirillum brasilense,l-arabinose,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O,MKIGIIGAMEEEVTLLRDKIENRQTISLGGCEIYTGQLNGTEVALLKSGIGKVAAALGATLLLEHCKPDVIINTGSAGGLAPTLKVGDIVVSDEARYHDADVTAFGYEYGQLPGCPAGFKADDKLIAAAEACIAELNLNAVRGLIVSGDAFINGSVGLAKIRHNFPQAIAVEMEATAIAHVCHNFNVPFVVVRAISDVADQQSHLSADEFLAVAAKQSSLMVESLVQKLAHG,seq_e470fca957ce64ce,0.31,-0.5086383061657274,s^(-1),wildtype,SABIO, +fold1_WT_idx001854,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1854,1.1.1.376,Azospirillum brasilense,l-arabinose,N[C@H](Cc1cnc[nH]1)C(=O)O,MRVVVIGAGVIGLSTALCIHERYHSVLQPLDIKVYADRFTPLTTTDVAAGLWQPYLSDPNNPQEADWSQQTFDYLLSHVHSPNAENLGLFLISGYNLFHEAIPDPSWKDTVLGFRKLTPRELDMFPDYGYGWFHTSLILEGKNYLQWLTERLTERGVKFFQRKVESFEEVAREGADVIVNCTGVWAGALQRDPLLQPGRGQIMKVDAPWMKHFILTHDPERGIYNSPYIIPGTQTVTLGGIFQLGNWSELNNIQDHNTIWEGCCRLEPTLKNARIIGERTGFRPVRPQIRLEREQLRTGPSNTEVIHNYGHGGYGLTIHWGCALEAAKLFGRILEEKKLSRMPPSHL,seq_24d648ffae60e5c1,0.68,-0.16749108729376366,s^(-1),wildtype,BRENDA, +fold1_WT_idx001860,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1860,1.1.1.376,Azospirillum brasilense,d-talose,O=C([O-])C1=NCCC1,MTALSPIPVFDAADTAALLAYPALLATLGQAVADYAAGEIVSPERLVVPLQAGGVMLSMPSSARDLATHKLVNVCPGNGARGLPTILGQVTAYDASTGEMRFALDGPTVTGRRTAAVTALGIQALHGAAPRDILLIGTGKQAANHAEALAAIFPEARLHVRGTSADSAAAFCAAHRAQAPRLVPLDGDAIPDAIDVVVTLTTSRTPVYREAAREGRLVVGVGAFTADAAEIDANTVRASRLVVDDPAGARHEAGDLIVAQVDWQHVASLADVLGGTFDRSGPLLFKSVGCAAWDLAACRTARDALAARRAG,seq_c3119e9fab5c2616,615.0,2.788875115775417,s^(-1),wildtype,SABIO, +fold1_WT_idx001869,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1869,1.1.1.38,Homo sapiens,l-malate,O=C([O-])C1=NCCC1,MIRMTLDEVRELAVRILRRHAFSEAHVQAVADTLVAGERDECASHGIWRLLGCIATLKAGKVSADAEPELHDIAPGLLRVDAHGGFSQCAFRLGLPHLLEKARSQGIAAMAVNRCVHFSALWVEVEALTEAGLVALATTPSHAWVAPAGGRKPIFGTNPIAFGWPRPDGPPFVFDFATSAVARGEIQLHERAGKPIPLGWGVDEQGEPTTDASAALRGAMLTFGGHKGSALAAMVELLAGPLIGDLTSAESLAYDEGSRSSPYGGELLIAIDPRRMLGASAEEHLARAETLFEGIVEQGARLPSQRRFEARERSARDGVTIPEALHRELLALLE,seq_9503747856d0f963,41.668335,1.6198061470913279,s^(-1),wildtype,SABIO, +fold1_WT_idx001873,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1873,1.1.1.38,Homo sapiens,l-malate,N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2,MERSSNEVSNPVAGNFVFPSNATFGMGDRVRKKSGAAWQGQIVGWYCTNLTPEGYAVESEAHPGSVQIYPVAALERIN,seq_ce03b8231782dd8a,1.4,0.14612803567823798,s^(-1),wildtype,SABIO, +fold1_WT_idx001875,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1875,1.1.1.38,Homo sapiens,fumarate,N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2,MMEQVCDVFDIYAICACCKVESKNEGKKNEVFNNYTFRGLGNKGVLPWKCNSLDMKYFRAVTTYVNESKYEKLKYKRCKYLNKETVDNVNDMPNSKKLQNVVVMGRTNWESIPKKFKPLSNRINVILSRTLKKEDFDEDVYIINKVEDLIVLLGKLNYYKCFIIGGSVVYQEFLEKKLIKKIYFTRINSTYECDVFFPEINENEYQIISVSDVYTSNNTTLDFIIYKKTNNKMLNEQNCIKGEEKNNDMPLKNDDKDTCHMKKLTEFYKNVDKYKINYENDDDDEEEDDFVYFNFNKEKEEKNKNSIHPNDFQIYNSLKYKYHPEYQYLNIIYDIMMNGNKQSDRTGVGVLSKFGYIMKFDLSQYFPLLTTKKLFLRGIIEELLWFIRGETNGNTLLNKNVRIWEANGTREFLDNRKLFHREVNDLGPIYGFQWRHFGAEYTNMYDNYENKGVDQLKNIINLIKNDPTSRRILLCAWNVKDLDQMALPPCHILCQFYVFDGKLSCIMYQRSCDLGLGVPFNIASYSIFTHMIAQVCNLQPAQFIHVLGNAHVYNNHIDSLKIQLNRIPYPFPTLKLNPDIKNIEDFTISDFTIQNYVHHEKISMDMAA,seq_4810858416816162,1.24,0.09342168516223508,s^(-1),wildtype,SABIO, +fold1_WT_idx001879,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1879,1.1.1.38,Homo sapiens,fumarate,CN(Cc1cnc2nc(=N)[nH]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,MDWQKSLTLIVALTLSRGIGLKNDLPWKLKSDMMFFSRVTSGLLVTRSTGQMNVVLMGRKTWESLPAHSRPLKNRINVVISRQEVLDLGGGAYHARSLDDALALLSQIYDSTSKIQLNRVFVIGGGELYKAAMEHSRLNRIIATVIHNEVDCDVFFPIDFRSSQSCLPWRKQDHSVLEAWVGSKVPQGKINENGFIYEFEMWIRDI,seq_6b56c466af71e36d,53.0,1.7242758696007892,s^(-1),wildtype,SABIO, +fold1_WT_idx001882,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1882,1.1.1.38,Homo sapiens,fumarate,N=c1nc(O)c2nc(CNc3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,MTAFLWAQDRDGLIGKDGHLPWHLPDDLHYFRAQTVGKIMVVGRRTYESFPKRPLPERTNVVLTHQEDYQAQGAVVVHDVAAVFAYAKQHPDQELVIAGGAQIFTAFKDDVDTLLVTRLAGSFEGDTKMIPLNWDDFTKVSSRTVEDTNPALTHTYEVWQKKA,seq_1fce9521d5f2ffc5,0.06,-1.2218487496163564,s^(-1),wildtype,SABIO, +fold1_MD_idx001884,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1884,1.1.1.38,Homo sapiens,mg2+,O=C([O-])C1=C(C[n+]2ccccc2)CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12,MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGDCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGSMLKDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP,seq_99fa9bb63e19453e,0.13,-0.8860566476931633,s^(-1),wildtype,SABIO, +fold1_MD_idx001890,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1890,1.1.1.38,Homo sapiens,nad+,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12,MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGNCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGCMLKDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP,seq_3ec8577bd4ca2071,3.9,0.5910646070264992,s^(-1),wildtype,SABIO, +fold1_MD_idx001891,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1891,1.1.1.38,Homo sapiens,nad+,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12,MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGDCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGCMLRDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP,seq_ecf3a2cac003a717,110.0,2.041392685158225,s^(-1),wildtype,SABIO, +fold1_MD_idx001899,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1899,1.1.1.38,Escherichia coli,nad+,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12,MKKNTLLKVGLCVGLLGTIQFVSTISSVQASQKVEKTVIKNETGTISISQLNKNVWVHTELGSFNGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFQKRVTDVIITHAHAERIGGIKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQTVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYNILVGGCLVKSTSAKDLGNVADAYVNEWSTSIENVLKRYRNINAVVPGHGEVGDKGLLLHTLDLLK,seq_b8adef0914c13270,35.7,1.5526682161121932,s^(-1),wildtype,BRENDA, +fold1_MD_idx001905,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1905,1.1.1.39,Homo sapiens,l-malate,[Zn+2],MKKNTLLKVGLCVGLLGTIQFVSTISSVQASQKVEKTVIKNETGTISISQLNKNVWVHTELGSFNGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFQKRVTDVIITSAHADRIGGIKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQTVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYNILVGGCLVKSTSAKDLGNVADAYVNEWSTSIENVLKRYRNINAVVPGHGEVGDKGLLLHTLDLLK,seq_549ad7189544782a,44.0,1.6434526764861874,s^(-1),wildtype,SABIO, +fold1_WT_idx001916,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1916,1.1.1.4,Saccharomyces cerevisiae,"erythro-2,3-butanediol",N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MKIISAEQVHQNLNFEELIPLLKQSFSRPFSMPQRQVYSLAPEQSENHDAFALLPSWNEEVIGNKAFTYFPDNAKKHDLPGLFSKIMLFKRQTGEPLALVDGTSVTYWRTAAISALASQLLSRKNSQHLMLFGTGNLASYLVKAHLTVRDIKQVTLWGRNAKKVSKLIADFSILYPAVTFKTSVDVNAEVASADIICCATGAKTPLFDGNSVSAGCHIDCLGNHMTDARECDTTTILRARVFVDSLTNTLNEAGELLIPMAEDAFNKDEIVGELADMCKTPSMLRQSSDEITLFKSVGTAISDLVAAHSVVEKLAD,seq_73706a378b3b18fa,0.08783333,-1.0563406516528613,s^(-1),wildtype,SABIO, +fold1_WT_idx001918,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1918,1.1.1.40,Zea mays,nadp+,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MKIISAEQVHQNLNFEELIPLLKQSFSRPFSMPQRQVYSLAPEQSENHDAFALLPSWNEEVIGNKAFTYFPDNAKKHDLPGLFSKIMLFKRQTGEPLALVDGTSVTYWRTAAISALASQLLSRKNSQHLMLFGTGNLASYLVKAHLTVRDIKQVTLWGRNAKKVSKLIADFSILYPAVTFKTSVDVNAEVASADIICCATGAKTPLFDGNSVSAGCHIDCLGNHMTDARECDTTTILRARVFVDSLTNTLNEAGELLIPMAEDAFNKDEIVGELADMCKTPSMLRQSSDEITLFKSVGTAISDLVAAHSVVEKLAD,seq_73706a378b3b18fa,0.02133333,-1.6709413485942934,s^(-1),wildtype,SABIO, +fold1_WT_idx001920,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1920,1.1.1.40,Zea mays,nadp+,N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21,MPSAQIIDGKAIAAAIRSELKDKVAALRELYGGRVPGLASIIVGQRMDSKKYVQLKHKAAAEVGMASFNVELPEDISQEVLEVNVEKLNNDPNCHGIIVQLPLPKHLNENRAIEKIHPHKDADALLPVNVGLLHYKGREPPFTPCTAKGVIVLLKRCGIEMAGKRAVVLGRSNIVGAPVAALLMKENATVTIVHSGTSTEDMIDYLRTADIVIAAMGQPGYVKGEWIKEGAAVVDVGTTPVPDPSRKDGYRLVGDVCFEEAAARAAWISPVPGGVGPMTIAMLLENTLEAFKAALGVS,seq_bf0d8125f2333d0e,14.0,1.146128035678238,s^(-1),wildtype,SABIO, +fold1_MD_idx001922,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1922,1.1.1.40,Zea mays,nadp+,N=C(N)NCCC[C@H](N)C(=O)O,MSSKPKPIEIIGAPFSKGQPRGGVEKGPAALRKAGLVEKLKETEYNVRDHGDLAFVDVPNDSPFQIVKNPRSVGKANEQLAAVVAETQKNGTISVVLGGDESMAIGSISGHARVHPDLCVIWVDAHTDINTPLTTSSGNLHGQPVAFLLKELKGKFPDVPGFSWVTPCISAKDIVYIGLRDVDPGEHYIIKTLGIKYFSMTEVDKLGIGKVMEETFSYLLGRKKRPIHLSFDVDGLDPVFTPATGTPVVGGLSYREGLYITEEIYKTGLLSGLDIMEVNPTLGKTPEEVTRTVNTAVALTLSCFGTKREGNHKPETDYLKPPK,seq_f170ae0d711af4a3,7.7,0.8864907251724818,s^(-1),wildtype,SABIO, +fold1_MD_idx001926,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1926,1.1.1.40,Zea mays,nadp+,[Mn+2],MSSKPKPIEIIGAPFSKGQPRGGVEKGPAALRKAGLVEKLKETEYNVRDHGDLAFVDVPNDSPFQIVKNPRSVGKANEQLAAVVAETQKNGTISVVLGGDHSMAIGSISGHARVHPDLCVIWVDAHTDINTPLTTSSGNLAGQPVAFLLKELKGKFPDVPGFSWVTPCISAKDIVYIGLRDVDPGEHYIIKTLGIKYFSMTEVDKLGIGKVMEETFSYLLGRKKRPIHLSFDVDGLDPVFTPATGTPVVGGLSYREGLYITEEIYKTGLLSGLDIMEVNPTLGKTPEEVTRTVNTAVALTLSCFGTKREGNHKPETDYLKPPK,seq_f0523ae148b7d2d0,9.7,0.9867717342662449,s^(-1),wildtype,SABIO, +fold1_WT_idx001930,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1930,1.1.1.40,Zea mays,nadp+,O=C(O)CCCC(=O)O,MAAVTLHLRAETKPLEARAALTPTTVKKLIAKGFKIYVEDSPQSTFNINEYRQAGAIIVPAGSWKTAPRDRIIIGLKEMPETDTFPLVHEHIQFAHCYKDQAGWQNVLMRFIKGHGTLYDLEFLENDQGRRVAAFGFYAGFAGAALGVRDWAFKQTHSDDEDLPAVSPYPNEKALVKDVTKDYKEALATGARKPTVLIIGALGRCGSGAIDLLHKVGIPDANILKWDIKETSRGGPFDEIPQADIFINCIYLSKPIAPFTNMEKLNNPNRRLRTVVDVSADTTNPHNPIPIYTVATVFNKPTVLVPTTAGPKLSVISIDHLPSLLPREASEFFSHDLLPSLELLPQRKTAPVWVRAKKLFDRHCARVKRSSRL,seq_27827d20d57e10f3,20.0,1.3010299956639813,s^(-1),wildtype,SABIO, +fold1_MD_idx001936,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1936,1.1.1.40,Zea mays,nadp+,N=C(N)NCCC[C@H](N)C(=O)O,MSTEKTKLGVHSEAGKLRKVMVCSPGLAHQRLTPSNCDELLFDDVIWVNQAKRDHFDFVTKMRERGIDVLEMHNLLTETIQNPEALKWILDRKITADSVGLGLTSELRSWLESLEPRKLAEYLIGGVAADDLPASEGANILKMYREYLGHSSFLLPPLPNTQFTRDTTCWIYGGVTLNPMYWPARRQETLLTTAIYKFHPEFANAEFEIWYGDPDKDHGSSTLEGGDVMPIGNGVVLIGMGELSSRQAIGQVAQSLFAKGAAERVIVAGLPKSRAAMHLDTVFSFCDRDLVTVFPEVVKEIVPFSLRPDPSSPYGMNIRREEKTFLEVVAESLGLKKLRVVETGGNSFAAEREQWDDGNNVVCLEPGVVVGYDRNTYTNTLLRKAGVEVITISASELGRGRGGGHCMTCPIVRDPIDY,seq_9703222cbf4efcbe,0.009,-2.0457574905606752,s^(-1),wildtype,SABIO, +fold1_WT_idx001951,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1951,1.1.1.40,Zea mays,nadp+,CC1=CC(=O)c2ccccc2C1=O,MSKLISDAIAAEDASKWNTSYELYPPRSEKAEEDMMKVLVPNFMHQSPVFLDLTWGAGGRTSGTTMRLCKDLQHAHPDTPINMHITCTNTPKGLIKETLEFAKTHGIRNILALRGDPPSGEEFQVDPDGFACARDLVRYIRDTYGDYFCVSVAGYPEGHPSRIAENGTISHEDHQKELEYLKEKVDAGASFIITQLFYDASLYVKFVKRCREVGITVPILAGLLPITTYAGFVRMVSLCKTSVPSDVKKRVEELKENPDGLKEYGVEQCVQMIECIRASGLDYHHLHFYTLNNSAQIFKILKRLNALVE,seq_ec21a14588c98748,140.0,2.146128035678238,s^(-1),wildtype,SABIO, +fold1_MD_idx001953,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1953,1.1.1.40,Zea mays,nadp+,CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MNCKNMDTSYEIINYLTKDELDIDLSCMDKKERYKIWKRLPKCELHCHLDVCFSVDFFLNVIRKYNIQPNMSDEEIIDYYLFSKPGKSLDEFVEKALRLTDIYIDYTVVEDLAKHAVFNKYKEGVVLMEFRYSPSFMSFKHNLDKDLIHEAIVKGLNEAVALLEYKIQVGLLCIGDGGLSHERMKEAAEFCIKHKKDFVGYDHAGHEVDLKPFKDIFDNIREEGISLSVHAGEDVSIPNLNSLYTAINLLHVKRIGHGIRVSESQELIDLVKEKDILLEVCPISNVLLNNVKSMDTHPIRMLYDAGVKVSVNSDDPGMFLTNITDNYEELYTHLNFTLADFMKMNLWAVQKSFVDPDIKNKIISKYF,seq_7721c48d6675c4d1,0.33,-0.4814860601221125,s^(-1),wildtype,SABIO, +fold1_MD_idx001964,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1964,1.1.1.40,Zea mays,nadp+,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)C=O)[C@@H](O)[C@H]1O,MGRVYYGGVERTYLYRGRILNLALEGRYEIVEHKPAVAVIALREGRMLFVRQMRPAVGLAPLEIPAGLIEPGEDPLEAARRELAEETGLSGDLTYLFSYFVSPGFTDEKTHVFLAENLKEVEAHPDEDQAIEVVWMRPEEALERHQRGEVEFSATGLVGVLYYHAFLRGR,seq_336a182dc76bb56d,0.7,-0.15490195998574322,s^(-1),wildtype,SABIO, +fold1_MD_idx001967,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,1967,1.1.1.40,Zea mays,nadp+,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)C=O)[C@@H](O)[C@H]1O,MGRVYYGGVERTYLYRGRILNLALEGQYEIVEHKPAVAVIALREGRMLFVRQMRPAVGLAPLEIPAGLIEPGEDPLEAARRELAEETGLSGDLTYLFSYFVSPGFTDEKTHVFLAENLKEVEAHPDEDEAIEVVWMRPEEALERHQRGEVEFSATGLVGVLYYHAFLRGR,seq_9f74c51d98684558,12.9,1.110589710299249,s^(-1),wildtype,SABIO, +fold1_WT_idx001971,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1971,1.1.1.40,Zea mays,nadp+,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MKVVVVGCTHAGTSAVKSILANHPEAEVTVYERNDNISFLSCGIALYVGGVVKNAADLFYSNPEELASLGATVKMEHNVEEINVDDKTVTAKNLQTGATETVSYDKLVMTTGSWPIIPPIPGIDAENILLCKNYSQANVIIEKAKDAKRVVVVGGGYIGIELVEAFVESGKQVTLVDGLDRILNKYLDKPFTDVLEKELVDRGVNLALGENVQQFVADEQGKVAKVITPSQEFEADMVIMCVGFRPNTELLKDKVDMLPNGAIEVNEYMQTSNPDIFAAGDSAVVHYNPSQTKNYIPLATNAVRQGMLVGRNLTEQKLAYRGTQGTSGLYLFGWKIGSTGVTKESAKLNGLDVEATVFEDNYRPEFMPTTEKVLMELVYEKGTQRIVGGQLMSKYDITQSANTLSLAVQNKMTVEDLAISDFFFQPHFDRPWNYLNLLAQAALENM,seq_2e65e17a836e9c00,361.1167,2.5576475730298247,s^(-1),wildtype,SABIO, +fold1_WT_idx001983,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1983,1.1.1.40,Zea mays,l-malate,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MPKIVVVGAVAGGATCASQIRRLDKESDIIIFEKDRDMSFANCALPYVIGEVVEDRRYALAYTPEKFYDRKQITVKTYHEVIAINDERQTVSVLNRKTNEQFEESYDKLILSPGASANSLGFESDITFTLRNLEDTDAIDQFIKANQVDKVLVVGAGYVSLEVLENLNERGLHPTLIHRSDKINKLMDADMNQPILDELDKREIPYRLNEEINAINGNEITFKSGKVEHYDMIIEGVGTHPNSKFIESSNIKLDRKGFIPVNDKFETNVPNIYAIGDIATSHYRHVDLPASVPLAWGAHRAASIVAEQIAGNDTIEFKGFLGNNIVKFFDYTFASVGVKPNELKQFDYKMVEVTQGAHANYYPGNSPLHLRVYYDTSNRQILRAAAVGKEGADKRIDVLSMAMMNQLTVDELTEFEVAYAPPYSHPKDLINMIGYKAK,seq_12e05ef932e4615c,1400.0,3.146128035678238,s^(-1),wildtype,SABIO, +fold1_WT_idx001987,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1987,1.1.1.40,Zea mays,l-malate,[Cr+6],MKTYDLIVIGTGPGGYPAAIRGAQLGLKVLAVEAAEVGGVCLNVGCIPTKALLHAAETVHHLKGAEGFGLKAKPELDLKKLGAWRDGVVKKLTGGVAGLLKGNKVELLRGFARFKGPREIEVNGETYGAQSFIIATGSEPMPLKGFPFGEDVWDSTRALRVEEGIPKRLLVIGGGAVGLELGQIYHRLGSEVTLIEYMPEILPAGDRETAALLRKALEKEGLKVRTGTKAVGYEKKQDGLHVLLEAAQGGSQEEIVVDKILVAVGRRPRTEGLGLEKAGVKVDERGFIQVNARMETSAPGVYAIGDVARPPLLAHKAMKEGLVAAENAAGKNALFDFQVPSVVYTGPEWAGVGLTEEEARKAGYNVKVGKFPFSASGRALTLGGAEGLIKVVGDAETDLLLGVFVVGPQAGELIAEATLALEMGATVSDLGLTIHPHPTLSEGLMEAAEALHKQAIHILNR,seq_b1d0b75ff7017954,1.9,0.2787536009528289,s^(-1),wildtype,SABIO, +fold1_WT_idx001992,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1992,1.1.1.40,Zea mays,l-malate,N=C(O)CCCCC(S)CCS,MAMANLARRKGYSLLSSETLRYSFSLRSRAFASGSDENDVVIIGGGPGGYVAAIKAAQLGFKTTCIEKRGALGGTCLNVGCIPSKALLHSSHMYHEAKHSFANHGVKVSNVEIDLAAMMGQKDKAVSNLTRGIEGLFKKNKVTYVKGYGKFVSPSEISVDTIEGENTVVKGKHIIIATGSDVKSLPGVTIDEKKIVSSTGALALSEIPKKLVVIGAGYIGLEMGSVWGRIGSEVTVVEFASEIVPTMDAEIRKQFQRSLEKQGMKFKLKTKVVGVDTSGDGVKLTVEPSAGGEQTIIEADVVLVSAGRTPFTSGLNLDKIGVETDKLGRILVNERFSTNVSGVYAIGDVIPGPMLAHKAEEDGVACVEYLAGKVGHVDYDKVPGVVYTNPEVASVGKTEEQVKETGVEYRVGKFPFMANSRAKAIDNAEGLVKIIAEKETDKILGVHIMAPNAGELIHEAAIALQYDASSEDIARVCHAHPTMSEAIKEAAMATYDKPIHI,seq_d36127faf898f316,190.0,2.278753600952829,s^(-1),wildtype,SABIO, +fold1_WT_idx001993,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1993,1.1.1.40,Zea mays,l-malate,O=C(O)CCC(=O)C(=O)O,MQSWSRVYCSLAKRGHFNRISHGLQGLSAVPLRTYADQPIDADVTVIGSGPGGYVAAIKAAQLGFKTVCIEKNETLGGTCLNVGCIPSKALLNNSHYYHMAHGKDFASRGIEMSEVRLNLDKMMEQKSTAVKALTGGIAHLFKQNKVVHVNGYGKITGKNQVTATKADGGTQVIDTKNILIATGSEVTPFPGITIDEDTIVSSTGALSLKKVPEKMVVIGAGVIGVELGSVWQRLGADVTAVEFLGHVGGVGIDMEISKNFQRILQKQGFKFKLNTKVTGATKKSDGKIDVSIEAASGGKAEVITCDVLLVCIGRRPFTKNLGLEELGIELDPRGRIPVNTRFQTKIPNIYAIGDVVAGPMLAHKAEDEGIICVEGMAGGAVHIDYNCVPSVIYTHPEVAWVGKSEEQLKEEGIEYKVGKFPFAANSRAKTNADTDGMVKILGQKSTDRVLGAHILGPGAGEMVNEAALALEYGASCEDIARVCHAHPTLSEAFREANLAASFGKSINF,seq_ed87fd2b20567f5f,30.0,1.4771212547196624,s^(-1),wildtype,SABIO, +fold1_WT_idx001994,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,1994,1.1.1.40,Zea mays,l-malate,O=C(O)CCC(=O)C(=O)O,MLSRSRCVSRAFSRSLSAFQKGNCPLGRRSLPGVSLCQGPGYPNSRKVVINNSVFSVRFFRTTAVCKDDLVTVKTPAFAESVTEGDVRWEKAVGDTVAEDEVVCEIETDKTSVQVPSPANGVIEALLVPDGGKVEGGTPLFTLRKTGAAPAKAKPAEAPAAAAPKAEPTAAAVPPPAAPIPTQMPPVPSPSQPPSGKPVSAVKPTVAPPLAEPGAGKGLRSEHREKMNRMRQRIAQRLKEAQNTCAMLTTFNEIDMSNIQEMRARHKEAFLKKHNLKLGFMSAFVKASAFALQEQPVVNAVIDDTTKEVVYRDYIDISVAVATPRGLVVPVIRNVEAMNFADIERTITELGEKARKNELAIEDMDGGTFTISNGGVFGSLFGTPIINPPQSAILGMHGIFDRPVAIGGKVEVRPMMYVALTYDHRLIDGREAVTFLRKIKAAVEDPRVLLLDL,seq_9592d47131c1fddc,30.0,1.4771212547196624,s^(-1),wildtype,SABIO, +fold1_WT_idx002000,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,2000,1.1.1.40,Zea mays,l-malate,CSS(C)(=O)=O,MCKDKNEKKNYEHVNANEKNGYLASEKNELTKNKVEEHTYDYDYVVIGGGPGGMASAKEAAAHGARVLLFDYVKPSSQGTKWGIGGTCVNVGCVPKKLMHYAGHMGSIFKLDSKAYGWKFDNLKHDWKKLVTTVQSHIRSLNFSYMTGLRSSKVKYINGLAKLKDKNTVSYYLKGDLSKEETVTGKYILIATGCRPHIPDDVEGAKELSITSDDIFSLKKDPGKTLVVGASYVALECSGFLNSLGYDVTVAVRSIVLRGFDQQCAVKVKLYMEEQGVMFKNGILPKKLTKMDDKILVEFSDKTSELYDTVLYAIGRKGDIDGLNLESLNMNVNKSNNKIIADHLSCTNIPSIFAVGDVAENVPELAPVAIKAGEILARRLFKDSDEIMDYSYIPTSIYTPIEYGACGYSEEKAYELYGKSNVEVFLQEFNNLEISAVHRQKHIRAQKDEYDLDVSSTCLAKLVCLKNEDNRVIGFHYVGPNAGEVTQGMALALRLKVKKKDFDNCIGIHPTDAESFMNLFVTISSGLSYAAKGGCGGGKCG,seq_e1a3188d9131da14,51.3,1.7101173651118162,s^(-1),wildtype,SABIO, +fold1_MD_idx002001,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2001,1.1.1.40,Zea mays,l-malate,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MAELSEQVQNLSINDNNENGYVPPHLRGKPRSARNNSSNYNNNNGGYNGGRGGGSFFSNNRRGGYGNGGFFGGNNGGSRSNGRSGGRWIDGKHVPAPRNEKAEIAIFGVPEDPNFQSSGINFDNYDDIPVDASGKDVPEPITEFTSPPLDGLLLENIKLARFTKPAPVQKYSVPIVANGRDLMACAQTGSGKTGGFLFPVLSESFKTGPSPQPESQGSFYQRKAYPTAVIMAPTRELATQIFDEAKKFTYRSWVKACVVYGGSPIGNQLREIERGCDLLVATPGRLNDLLERGKISLANVKYLVLDEADRMLDMGFEPQIRHIVEDCDMTPVGERQTLMFSATFPADIQHLARDFLSDYIFLSVGRVGSTSENITQKVLYVENQDKKSALLDLLSASTDGLTLIFVETKRMADQLTDFLIMQNFRATAIHGDRTQSERERALAAFRSGAATLLVATAVAARGLDIPNVTHVINYDLPSDVDDYVHRIGRTGRAGNTGLATAFFNSENSNIVKGLHEILTEANQEVPSFLKDAMMSAPGSRSNSRRGGFGRNNNRDYRKAGGASAGGWGSSRSRDNSFRGGSGWGSDSKSSGWGNSGGSNNSSWW,seq_3f614bfb4dd323dc,2.0,0.3010299956639812,s^(-1),wildtype,SABIO, +fold1_WT_idx002006,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,2006,1.1.1.40,Zea mays,l-malate,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MNSFLFSGGNMYDLIIIGGGPAGLAAGIYAVRFGLDTLVLEKSEISGQISMSDIVENYPGFPSISGLELMEKYRTHAQEVGVKTKITEVLSVRTEGAKKIVSTDSGDLEAKTLIIATGANPKHLGVPGEKEFISKGVSYCAICDGPFFKNKTVVVVGGGNSAVTDALLLSKVAQNVYLIHRRDRLKAAKVLQDRALATPNIEFILNTLVQEIAGSREGVKKVEKVILQDLNSKESRELSTNGVFIYVGIQPNTEFVNVEKNNEGFIITNRWMETSEKGIYAAGDCRDTPIWQLVAAVRDGAIAATAANEYIESLK,seq_091a5222b4d77902,0.65,-0.18708664335714442,s^(-1),wildtype,SABIO, +fold1_MD_idx002006,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2006,1.1.1.40,Zea mays,l-malate,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MPMLLPHPHQHFLKGLLRAPFRCYHFIFHSSTHLGSGIPCAQPFNSLGLHCTKWMLLSDGLKRKLCVQTTLKDHTEGLSDKEQRFVDKLYTGLIQGQRACLAEAITLVESTHSRKKELAQVLLQKVLLYHREQEQSNKGKPLAFRVGLSGPPGAGKSTFIEYFGKMLTERGHKLSVLAVDPSSCTSGRSLLGDKTRMTELSRDMNAYIRPSPTRGTLGGVTRTTNEAILLCEGAGYDIILIETVGVGQSEFAVADMVDMFVLLLPPAGGDELQGIKRGIIEMADLVAVTKSDGDLIVPARRIQAEYVSALKLLRKRSQVWKPKVIRISARSGEGISEMWDKMKDFQDLMLASGELTAKRRKQQKVWMWNLIQESVLEHFRTHPTVREQIPLLEQKVLIGALSPGLAADFLLKAFKSRD,seq_f9d6764a07e80fca,0.00075,-3.1249387366083,s^(-1),wildtype,SABIO, +fold1_MD_idx002009,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2009,1.1.1.40,Zea mays,l-malate,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MPMLLPHPHQHFLKGLLRAPFRCYHFIFHSSTHLGSGIPCAQPFNSLGLHCTKWMLLSDGLKRKLCVQTTLKDHTEGLSDKEQRFVDKLYTGLIQGQRACLAEAITLVESTHSRKKELAQVLLQKVLLYHREQEQSNKGKPLAFRVGLSGPPGAGKSTFIEYFGKMLTERGHKLSVLAVDPSSCTSGGSLLGDKTRMTELSRDMNAYIRPSPTRGTLGGVTRTTNEAILLCEGAGYDIILIENVGVGQSEFAVADMVDMFVLLLPPAGGDELQGIKRGIIEMADLVAVTKSDGDLIVPARRIQAEYVSALKLLRKRSQVWKPKVIRISARSGEGISEMWDKMKDFQDLMLASGELTAKRRKQQKVWMWNLIQESVLEHFRTHPTVREQIPLLEQKVLIGALSPGLAADFLLKAFKSRD,seq_587e309dec165a1d,0.0006666667,-3.1760912373409576,s^(-1),wildtype,SABIO, +fold1_WT_idx002013,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,2013,1.1.1.40,Zea mays,l-malate,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MIWRRAALAGTRLVWSRSGSAGWLDRAAGAAGAAAAAASGMESNTSSSLENLATAPVNQIQETISDNCVVIFSKTSCSYCTMAKKLFHDMNVNYKVVELDLLEYGNQFQDALYKMTGERTVPRIFVNGTFIGGATDTHRLHKEGKLLPLVHQCYLKKSKRKEFQ,seq_ccb4dceccea7e015,71.3,1.8530895298518655,s^(-1),wildtype,SABIO, +fold1_MD_idx002017,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2017,1.1.1.40,Zea mays,l-malate,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccc(Cl)cc1,MYEAIGHRVEDGVAEITIKLPRHRNALSVKAMQEVTDALNRAEEDDSVGAVMITGAEDAFCAGFYLREIPLDKGVAGVRDHFRIGALWWHQMIHKIIRVKRPVLAAINGVAASGGLGISLASDMAICADSAKFVCAWHTIGIGNDTATSYSLARIVGMRRAMELMLTNRTLYPEEAKDWGLVSRVYPKDDFREVAWKVARELAAAPTHLQVMAKERFHAGWMQPVEECTEFEIQNVIASVTHPHFMPCLTEFLDGHRADRPQVELPAGV,seq_fc7c803816d6fd38,0.00045,-3.3467874862246565,s^(-1),wildtype,SABIO, +fold1_MD_idx002028,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2028,1.1.1.40,Anas platyrhynchos,nadp+,NCCCC[C@H](N)C(=O)O,MAGQTIIVSGLNPAAILQSTIGGGASPTAAAAENGTRKVIPLSRDALQDFMLSIITQKLQDEKQPFYVLDLGEVVSLMDQWKSSLPNIRPFYAVACNPEPSFLSILSAMGSNFDCASRAEIEYVLALGISPDRIVFANPCKPESDIIFAAKVGVNLTTYDSEDEVYKIRKHHPKSELLPRIKPMFDGNARCPMGPKYGALPEEVEPLLRAAQAARLTVSGVSFHIGSGDADSNAYLGAIAAAKEVFETAAKLGMSKMTVLDVGGGFTSGHQFTTAAVAVKSALKQHFDDEPELTIIAEPGRFFAETAFTLATTVIGKRVRGELREYWINDGLYGSMNCVLYDHATVNATPLAVLSNRTNVTCGGSKTFPTTVFGPTCDALDTVLRDYQLPELQVNDWLVFPNMGAYTKAAGSNFNGFNTSTIVTHLAYTYPS,seq_e0fccbe342d8b279,0.083,-1.080921907623926,s^(-1),wildtype,SABIO, +fold1_WT_idx002035,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,2035,1.1.1.40,Arabidopsis thaliana,nadp+,CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C,MQKKKKNRNEVVLCSAEGTGGCSRLAAMDLASNLGGKIDKAEVLSAVQKYEKYHVCYGGQEEERKANYTDMVNKYYDLVTSFYEFGWGESFHFAPRWKGESLRESIKRHEHFLPLQLGLKPGQKVLDVGCGIGGPLREISRFSSTSITGLNNNEYQITRGKELNRIAGVDKTCNFVKADFMKMPFPDNSFDAVYAIEATCHAPDAYGCYKEIFRVLKPGQYFAAYEWCMTDSFDPQNPEHQKIKAEIEIGDGLPDIRLTAKCLEALKQAGFEVIWEKDLAVDSPLPWYLPLDKSHFSLSSFRLTAVGRLFTKNMVKVLEYVGLAPKGSLRVQDFLEKAAEGLVEGGKREIFTPMYFFLARKPDLDRN,seq_ea92f7194dd1a144,0.0055,-2.2596373105057563,s^(-1),wildtype,SABIO, +fold1_WT_idx002047,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,2047,1.1.1.40,Columba livia,mn2+,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MAEEQQNSDQSNGGNVIPTPEEVATFLHKTVEEGGWEKCWEEEITPWDQGRATPLIVHLVDTSSLPLGRALVPGCGGGHDVVAMASPERFVVGLDISESALAKANETYGSSPKAEYFSFVKEDVFTWRPTELFDLIFDYVFFCAIEPEMRPAWAKSMYELLKPDGELITLMYPITDHVGGPPYKVDVSTFEEVLVPIGFKAVSVEENPHAIPTRKGKEKLGRWKKIN,seq_ffc487531dc207e9,70000000.0,7.845098040014257,s^(-1),wildtype,SABIO, +fold1_MD_idx002061,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2061,1.1.1.405,Haemophilus influenzae,d-ribulose 5-phosphate,O=C(O)c1ccccc1NCC(=O)[C@H](O)[C@H](O)COP(=O)(O)O,MPRYLKGWLKDVVQLSLRRPSFRASRQRPIISLNERILEFNKRNITAIIAEYKRKSPSGLDVERDPIEYSKFMERYAVGLSILTEEKYFNGSYETLRKIASSVSIPILMKDFIVKESQIDDAYNLGADTVLLIVKILTERELESLLEYARSYGMEPLIEINDENDLDIALRIGARFIGINSRDLETLEINKENQRKLISMIPSNVVKVAESGISERNEIEELRKLGVNAFLIGSSQMRNPEKIKEFIL,seq_84415e420d1ee7e3,0.2,-0.6989700043360187,s^(-1),wildtype,BRENDA, +fold1_MD_idx002062,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2062,1.1.1.405,Staphylococcus aureus,nadph,O=C(O)c1ccccc1NCC(=O)[C@H](O)[C@H](O)COP(=O)(O)O,MPRYLKGWLKDVVQLSLRRPSFRASRQRPIISLNERILEFNKRNITAIIAEYKRKSPSGLDVERDPIEYSKFMERYAVGLSILTEEKYFNGSYETLRKIASSVSIPILMKDFIVKESQIDDAYNLGADTVLLIVKILTERELESLLEYARSYGMEPLIEINDENDLDIALRIGARFIGINSRDLETLEINKENQRKLISMIPSNVVKVAESGISERNEIEELRKLGVNAFLIGSSLMRNPEKIKESIL,seq_2986db8135492c11,0.32,-0.494850021680094,s^(-1),wildtype,SABIO, +fold1_MD_idx002067,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2067,1.1.1.41,Homo sapiens,isocitrate,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MALSAIGFEGYEKRLEVTFFEPSIFQDSKGLGLRALTKSQLDEILTPAACTIVSSLSNDQLDSYVLSESSFFVYPYKVIIATCGTTKLLLSIPPLLKLAGELSLSVKSVKYTRGSFLCPGGQPFPHRSFSEEVSVLDGHFTQLGLNSVAYLMGNDDETKKWHVYAASAQDSSNCNNNVYTLEMCMTGLDREKAAVFYKDEADKTGSMTDNSGIRKILPKSEICDFEFEPCGYSMNSIEGDAISTIHVTPEDGFSYASFEAVGYDFNTLDLSQLVTRVLSCFEPKQFSVAVHSSVGANSYKPEITVDLEDYGCRERTFESLGEESGTVMYQTFEKLGKYCGSPRSTLKCEWSSNNSCSSEDEKDEGI,seq_333c866858cbcf24,27.33333,1.4366925447013092,s^(-1),wildtype,SABIO, +fold1_MD_idx002068,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2068,1.1.1.41,Homo sapiens,isocitrate,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MALSAIGFEGYEKRLEVTFFEPSIFQDSKGLGLRALTKSQLDEILTPAACTIVSSLSNDQLDSYVLSESSFFVYPYKVIIKTAGTTKLLLSIPPLLKLAGELSLSVKSVKYTRGSFLCPGGQPFPHRSFSEEVSVLDGHFTQLGLNSVAYLMGNDDETKKWHVYAASAQDSSNCNNNVYTLEMCMTGLDREKAAVFYKDEADKTGSMTDNSGIRKILPKSEICDFEFEPCGYSMNSIEGDAISTIHVTPEDGFSYASFEAVGYDFNTLDLSQLVTRVLSCFEPKQFSVAVHSSVGANSYKPEITVDLEDYGCRERTFESLGEESGTVMYQTFEKLGKYCGSPRSTLKCEWSSNNSCSSEDEKDEGI,seq_1432e8a5acaa5ab2,1.833333,0.2632413558119412,s^(-1),wildtype,SABIO, +fold1_MD_idx002069,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2069,1.1.1.41,Homo sapiens,isocitrate,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MALSAIGFEGYEKRLEVTFFEPSIFQDSKGLGLRALTKSQLDEILTPAACTIVSSLSNDQLDSYVLSESSFFVYPYKVIIKTCGTTKLLLSIPPLLKLAGELSLSVKSVKYTRGSFLCPGGQPFPHRSFSEEVSVLDGHFTQLGLNSVAYLMGNDDETKKWHVYAASAQDSSNCNNNVYTLEMCMTGLDREKAAVFYKDEADKTGSMTDNSGIRKILPKSEICDFEFEPAGYSMNSIEGDAISTIHVTPEDGFSYASFEAVGYDFNTLDLSQLVTRVLSCFEPKQFSVAVHSSVGANSYKPEITVDLEDYGCRERTFESLGEESGTVMYQTFEKLGKYCGSPRSTLKCEWSSNNSCSSEDEKDEGI,seq_5cd3755ccacc93ae,48.33333,1.684246717563968,s^(-1),wildtype,SABIO, +fold1_WT_idx002070,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,2070,1.1.1.41,Homo sapiens,isocitrate,NCC(O)c1ccccc1,MSGADRSPNAGAAPDSAPGQAAVASAYQRFEPRAYLRNNYAPPRGDLCNPNGVGPWKLRCLAQTFATGEVSGRTLIDIGSGPTVYQLLSACSHFEDITMTDFLEVNRQELGRWLQEEPGAFNWSMYSQHACLIEGKGECWQDKERQLRARVKRVLPIDVHQPQPLGAGSPAPLPADALVSAFCLEAVSPDLASFQRALDHITTLLRPGGHLLLIGALEESWYLAGEARLTVVPVSEEEVREALVRSGYKVRDLRTYIMPAHLQTGVDDVKGVFFAWAQKVGL,seq_fe9463892dba187e,0.04333333,-1.3631779358200948,s^(-1),wildtype,SABIO, +fold1_MD_idx002077,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2077,1.1.1.41,Homo sapiens,isocitrate,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)C(=O)O,MSNDDNVELTDGFHVLIDALKMNDIDTMYGVVGIPITNLARMWQDDGQRFYSFRHEQHAGYAASIAGYIEGKPGVCLTVSAPGFLNGVTSLAHATTNCFPMILLSGSSEREIVDLQQGDYEEMDQMNVARPHCKASFRINSIKDIPIGIARAVRTAVSGRPGGVYVDLPAKLFGQTISVEEANKLLFKPIDPAPAQIPAEDAIARAADLIKNAKRPVIMLGKGAAYAQCDDEIRALVEETGIPFLPMGMAKGLLPDNHPQSAAATRAFALAQCDVCVLIGARLNWLMQHGKGKTWGDELKKYVQIDIQANEMDSNQPIAAPVVGDIKSAVSLLRKALKGAPKADAEWTGALKAKVDGNKAKLAGKMTAETPSGMMNYSNSLGVVRDFMLANPDISLVNEGANALDNTRMIVDMLKPRKRLDSGTWGVMGIGMGYCVAAAAVTGKPVIAVEGDSAFGFSGMELETICRYNLPVTVIIMNNGGIYKGNEADPQPGVISCTRLTRGRYDMMMEAFGGKGYVANTPAELKAALEEAVASGKPCLINAMIDPDAGVEAGRIKSLNVVSKVGKK,seq_58cd42c440d56519,13.0,1.1139433523068367,s^(-1),wildtype,SABIO, +fold1_MD_idx002079,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2079,1.1.1.41,Homo sapiens,isocitrate,O=C([O-])[C@@H](O)C(=O)[C@H](O)[C@@H](O)COP(=O)([O-])[O-],MSLPMLQVALDNQTMDSAYETTRLIAEEVDIIEVGTILCVGEGVRAVRDLKALYPHKIVLADAAIADAGKILSRMCFEANADWVTVICCADINTAKGALDVAKEFNGDVQIELTGYWTWEQAQQWRDAGIGQVVYHRSRDAQAAGVAWGEADITAIKRLSDMGFKVTVTGGLALEDLPLFKGIPIHVFIAGRSIRDAASPVEAARQFKRSIAELWG,seq_a0dae87554f0a041,8.3,0.919078092376074,s^(-1),wildtype,SABIO, +fold1_MD_idx002082,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2082,1.1.1.41,Homo sapiens,isocitrate,O=C([O-])[C@@H](O)C(=O)[C@H](O)[C@@H](O)COP(=O)([O-])[O-],MSLPMLQVALDNQTMDSAYETTRLIAEEVDIIEVGTILCVGEGVRAVRDLKALYPHKIVLADAKIADAGKILSRMCFEANADWVTVICCADINTAKGALDVAKEFNGDVQIELTGYWTWEQAQQWRDAGIGQVVYARSRDAQAAGVAWGEADITAIKRLSDMGFKVTVTGGLALEDLPLFKGIPIHVFIAGRSIRDAASPVEAARQFKRSIAELWG,seq_1807554f76e85924,2.4,0.38021124171160603,s^(-1),wildtype,SABIO, +fold1_MD_idx002085,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2085,1.1.1.41,Homo sapiens,isocitrate,O=C([O-])[C@@H](O)C(=O)[C@H](O)[C@@H](O)COP(=O)([O-])[O-],MSLPMLQVALDNQTMDSAYETTRLIAEEVDIIEVGTILCVGEGVRAVRDLKALYPHKIVLADARIADAGKILSRMCFEANADWVTVICCADINTAKGALDVAKEFNGDVQIELTGYWTWEQAQQWRDAGIGQVVYARSRDAQAAGVAWGEADITAIKRLSDMGFKVTVTGGLALEDLPLFKGIPIHVFIAGRSIRDAASPVEAARQFKRSIAELWG,seq_1679fbe7e9f6afce,4.2,0.6232492903979004,s^(-1),wildtype,SABIO, +fold1_MD_idx002087,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2087,1.1.1.41,Homo sapiens,isocitrate,O=C([O-])[C@@H](O)C(=O)[C@H](O)[C@@H](O)COP(=O)([O-])[O-],MSLPMLQVALDNQTMDSAYETTRLIAEEVDIIEVGTILCVGEGVRAVRDLKALYPHKIVLADAKIADAGKILSRMCFEANADWVTVICCADINTAKGALDVAKEFNGDVQIELTGYWTWEQAQQWRDAGIGQVVYARSVDAQAAGVAWGEADITAIKRLSDMGFKVTVTGGLALEDLPLFKGIPIHVFIAGRSIRDAASPVEAARQFKRSIAELWG,seq_8b3e6340ae5f7589,9.2,0.9637878273455552,s^(-1),wildtype,SABIO, +fold1_MD_idx002089,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2089,1.1.1.41,Homo sapiens,isocitrate,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CC(=O)O,MRGFGPGLTARRLLPLRLPPRPPGPRLASGQAAGALERMDELLRRAVPPTPAYELREKTPAPAEGQCADFVSFYGGLAETAQRAELLGRLARGFGVDHGQVAEQSAGVLHLRQQQREAAVLLQAEDRLRYALVPRYRGLFHHISKLDGGVRFLVQLRADLLEAQALKLVEGPDVREMNGVLKGMLSEWFSSGFLNLERVTWHSPCEVLQKISEAEAVHPVKNWMDMKRRVGPYRRCYFFSHCSTPGEPLVVLHVALTGDISSNIQAIVKEHPPSETEEKNKITAAIFYSISLTQQGLQGVELGTFLIKRVVKELQREFPHLGVFSSLSPIPGFTKWLLGLLNSQTKEHGRNELFTDSECKEISEITGGPINETLKLLLSSSEWVQSEKLVRALQTPLMRLCAWYLYGEKHRGYALNPVANFHLQNGAVLWRINWMADVSLRGITGSCGLMANYRYFLEETGPNSTSYLGSKIIKASEQVLSLVAQFQKNSKL,seq_fcb273427e3b7c5b,28.0,1.4471580313422192,s^(-1),wildtype,SABIO, +fold1_WT_idx002097,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,2097,1.1.1.41,Homo sapiens,isocitrate,O=C([O-])c1cccnc1,MENESSESRNRARLAIMELANMISVPMSLNAAVRLGIADAIWNGGANSPLSAAEILPRLHLPSHTTIGGDPENLQRILRMLTSYGVFSEHLVGSIERKYSLTDVGKTLVTDSGGLSYAAYVLQHHQEALMRAWPLVHTAVVEPETEPYVKANGEAAYAQYGKSEEMNGLMQKAMSGVSVPFMKAILDGYDGFKSVDILVDVGGSAGDCLRMILQQFPNVREGINFDLPEVVAKAPNIPGVTHVGGDMFQSVPSADAIFMKWVLTTWTDEECKQIMKNCYNALPVGGKLIACEPVLPKETDESHRTRALLEGDIFVMTIYRTKGKHRTEEEFIELGLSAGFPTFRPFYIDYFYTILEFQK,seq_bef1c5c559ffac1f,3.52,0.5465426634781311,s^(-1),wildtype,SABIO, +fold1_MD_idx002118,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2118,1.1.1.41,Homo sapiens,nad+,N[C@@H](CO)C(=O)O,MAKRIVEPFRIKMVEKIRVPSREEREAALKEAGYNPFLLPSSAVYIDLLTDSGTNAMSDHQWAAMITGDEAFAGSRNYYDLKDKAKELFNYDYIIPAHQGRGAENILFPVLLKYKQKEGKAKNPVFISNFHFDTTAAHVELNGCKAINIVTEKAFDSETYDDWKGDFDIKKLKENIAQHGADNIVAIVSTVTCNSAGGQPVSMSNLKEVYEIAKQHGIFVVMDSARFCENAYFIKARDPKYKNATIKEVIFDMYKYADALTMSAKKDPLLNIGGLVAIRDNEEIFTLARQRCVPMEGFVTYGGLAGRDMAAMVQGLEEGTEEEYLHYRIGQVKYLGDRLREAGIPIQYPTGGHAVFVDCKKLVPQIPGDQFPAQAVINALYLESGVRAVEIGSFLLGRDPATGEQKHADMEFMRLTIARRVYTNDHMDYIADALIGLKEKFATLKGLEFEYEPPVLRHFTARLKPIE,seq_cb9c1f7dec3fee39,0.0303,-1.518557371497695,s^(-1),wildtype,SABIO, +fold1_MD_idx002120,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2120,1.1.1.41,Homo sapiens,mn2+,O=C(O)CCC(=O)C1=CC=C[C@@H](O)[C@@H]1C(=O)O,MRTVKVFEEAWPLHTPFVIARGSRSEARVVVVELEEEGIKGTGECTPYPRYGESDASVMAQIMSVVPQLEKGLTREELQKILPAGAARNALDCALWDLAARRQQQSLADLIGITLPETVITAQTVVIGTPDQMANSASTLWQAGAKLLKVKLDNHLISERMVAIRTAVPDATLIVDANESWRAEGLAARCQLLADLGVAMLEQPLPAQDDAALENFIHPLPICADESCHTRSNLKALKGRYEMVNIKLDKTGGLTEALALATEARAQGFSLMLGCMLCTSRAISAALPLVPQVSFAGLDGPTWLAVDVEPALQFTTGELHL,seq_243b49d1bf4376fb,0.013,-1.8860566476931633,s^(-1),wildtype,SABIO, +fold1_MD_idx002130,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2130,1.1.1.41,Homo sapiens,mn2+,O=P(O)(O)OC[C@@H](O)[C@@H](O)c1c[nH]c2ccccc12,MERYESLFAQLKERKEGAFVPFVTLGDLGIEQSLKIIDTLIEAGADALELGIPFSDPLADGPTIQNATLRAFAAGVTPAQCFEMLALIRQKHPTIPIGLLMYANLVFNKGIDEFYAQCEKVGVDSVLVADVPVEESAPFRQAALRHNVAPIFICPPNADDDLLRQIASYGRGYTYLLSRAGVTGAENRAALPLNHLVAKLKEYNAAPPLQGFGISAPDQVKAAIDAGAAGAISGSAIVKIIEQHINEPEKMLAALKVFVQPMKAATRS,seq_8e0e6c7f3899ae39,0.222,-0.6536470255493614,s^(-1),wildtype,SABIO, +fold1_WT_idx002134,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,2134,1.1.1.41,Homo sapiens,mn2+,O=P([O-])([O-])[O-],MNSVFQGRSLLAEKDFSRAELEYLVDFSIHLKELKKKGIPHHYLEGKNIALLFEKTSTRTRSAFTTAAIDLGAHPEYLGANDIQLGKKESVEDTAIVLGSMFDGIEFRGFSQEVVEDLAKYSGVPVWNGLTDQWHPTQMIADFMTVKENFGRLEGITLVYVGDGRNNMANSLLVTGAILGVNVRICAPKELFPSDEVVNYAKEFAKESGAELMITDDVAKGVKGANVLYTDVWVSMGEEDKFEERVNLLKPYQINMAMLEKTENMDGDLIVLHCLPAFHDTKTQYGEMVAEKFGITEMEITDEVFRSKYGRQFEEAENRMHSIKAIMAATLGNLFIPRV,seq_699a0f21fe61c05b,70.5,1.8481891169913987,s^(-1),wildtype,SABIO, +fold1_MD_idx002137,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2137,1.1.1.41,Homo sapiens,mn2+,O=P(O)(O)OC[C@@H](O)[C@@H](O)c1c[nH]c2ccccc12,MERYESLFAQLKERKEGAFVPFVTLGDPGIEQSLKIIDTLIEAGADALELGIPFSDPLADGPTIQNVTLRAFAAGVTPAQCFEMLALIRQKHPTIPIGLLMYANLVFNKGIDEFYAQCEKVGVDSVLVADVPVEESAPFRQAALRHNVAPIFICPPNADDDLLRQIASYGRGYTYLLSRAGVTGAENRAALPLNHLVAKLKEYNAAPPLQGFGISAPDQVKAAIDAGAAGAISGSAIVKIIEQHINEPEKMLAALKVFVQPMKAATRS,seq_d359783e0a2f2276,0.7,-0.15490195998574322,s^(-1),wildtype,SABIO, +fold1_WT_idx002137,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,2137,1.1.1.41,Homo sapiens,mn2+,N=C(O)NCCC[C@H](N)C(=O)O,MKRDYVTTETYTKEEMHYLVDLSLKIKEAIKNGYYPQLLKNKSLGMIFQQSSTRTRVSFETAMEQLGGHGEYLAPGQIQLGGHETIEDTSRVLSRLVDILMARVERHHSIVDLANCATIPVINGMSDYNHPTQELGDLCTMVEHLPEGKKLEDCKVVFVGDATQVCFSLGLITTKMGMNFVHFGPEGFQLNEEHQAKLAKNCEVSGGSFLVTDDASSVEGADFLYTDVWYGLYEAELSEEERMKVFYPKYQVNQEMMDRAGANCKFMHCLPATRGEEVTDEVIDGKNSICFDEAENRLTSIRGLLVYLMNDYEAKNPYDLIKQAEAKKELEVFLDTQSI,seq_25efe85d711bf9dd,40.0,1.6020599913279625,s^(-1),wildtype,SABIO, +fold1_MD_idx002139,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2139,1.1.1.41,Homo sapiens,mn2+,O=P(O)(O)OC[C@@H](O)[C@@H](O)c1c[nH]c2ccccc12,MERYESLFAQLKERKEGAFVPFVTLGDPGIEQSLKIIDTLIEAGADALELGIPFSDPLADGPTIQNATLRAFAAGVTPAQRFEMLALIRQKHPTIPIGLLMYANLVFNKGIDEFYAQCEKVGVDSVLVADVPVEESAPFRQAALRHNVAPIFICPPNADDDLLRQIASYGRGYTYLLSRAGVTGAENRAALPLNHLVAKLKEYNAAPPLQGFGISAPDQVKAAIDAGAAGAISGSAIVKIIEQHINEPEKMLAALKVFVQPMKAATRS,seq_f4f2da1c21e3c5df,3.83,0.5831987739686227,s^(-1),wildtype,SABIO, +fold1_WT_idx002145,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,2145,1.1.1.42,Sus scrofa,isocitrate,O=C[C@H](O)[C@H](O)COP(=O)(O)O,MSNAEHLANIMVERFISAVKNGVDLVPVVADSTSTAKIAPFIKEFPDRLVNVGIAEQSLVGCAAGLALGGKVAVTCNAAPFLISRANEQVKVDVCYNNTNVKLFGLNSGASYGPLASTHHSIDDIGVMRGFGNIQIFAPSSPNECRQIIDYAINYVGPVYIRLDGKELPEIHNDDYEFVPGQIDVLRKGGKIALVAMGSTVYEIVDAAVKLAEKGIEVTVVNVPSIRPCDTEALFNAIKDCKYVISVEEHNINGGVGSLVAEVIAEHGAPITLKRRGIADGGYALAGDRKSMRKHHGIDADSIVDLALSLN,seq_6c54329a56221d8e,0.61,-0.21467016498923297,s^(-1),wildtype,SABIO, +fold1_WT_idx002160,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,2160,1.1.1.42,Escherichia coli,isocitrate,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccccc1,MAPLVKNHGEPQHAKILAIGTANPPNVYYQKDYPDFLFRVTKNEHRTDLREKFDRICEKSRTRKRYLHLTEEILKANPSIYTYGAPSLDVRQDMLNSEVPKLGQQAALKAIKEWGQPISKITHLIFCTASCVDMPGADFQLVKLLGLNPSVTRTMIYEAGCYAGATVLRLAKDFAENNEGARVLVVCAEITTVFFHGLTDTHLDILVGQALFADGASAVIVGANPEPKIERPLFEIVACRQTIIPNSEHGVVANIREMGFTYYLSGEVPKFVGGNVVDFLTKTFEKVDGKNKDWNSLFFSVHPGGPAIVDQVEEQLGLKEGKLRATRHVLSEYGNMGAPSVHFILDDMRKKSIEEGKSTTGEGLEWGVVIGIGPGLTVETAVLRSESIPC,seq_da42caa3334d97f3,0.007166667,-2.1446827746043144,s^(-1),wildtype,SABIO, +fold1_MD_idx002163,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2163,1.1.1.42,Escherichia coli,isocitrate,N[C@@H](CO)C(=O)O,MERYESLFAQLKERKEGAFVPFVTLGDPGIEQSLKIIDTLIEAGADALELGIPFSDPLADGPTIQNATLRAFAAGVTPAQCFEMLALIRQKHPTIPIGLLIYANLVFNKGIDEFYAQCEKVGVDSVLVADVPVEESAPFRQAALRHNVAPIFICPPNADDDLLRQIASYGRGYTYLLSRAGVTGAENRAALPLNHLVAKLKEYNAAPPLQGFGISAPDQVKAAIDAGAAGAISGSAIVKIIEQHINEPEKMLAALKVFVQPMKAATRS,seq_c0b1e506f53400e8,5.5,0.7403626894942439,s^(-1),wildtype,SABIO, +fold1_WT_idx002170,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,2170,1.1.1.42,Escherichia coli,isocitrate,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CC(=O)O,MNHLRAEGPASVLAIGTANPENILLQDEFPDYYFRVTKSEHMTQLKEKFRKICDKSMIRKRNCFLNEEHLKQNPRLVEHEMQTLDARQDMLVVEVPKLGKDACAKAIKEWGQPKSKITHLIFTSASTTDMPGADYHCAKLLGLSPSVKRVMMYQLGCYGGGTVLRIAKDIAENNKGARVLAVCCDIMACLFRGPSESDLELLVGQAIFGDGAAAVIVGAEPDESVGERPIFELVSTGQTILPNSEGTIGGHIREAGLIFDLHKDVPMLISNNIEKCLIEAFTPIGISDWNSIFWITHPGGKAILDKVEEKLHLKSDKFVDSRHVLSEHGNMSSSTVLFVMDELRKRSLEEGKSTTGDGFEWGVLFGFGPGLTVERVVVRSVPIKY,seq_d04e8488fceed207,0.01198333,-1.9214224808059188,s^(-1),wildtype,SABIO, +fold1_MD_idx002180,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2180,1.1.1.42,Homo sapiens,2-oxoglutarate,CC([O-])=N[C@@H]1[C@@H](O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)[C@@H](OS(=O)(=O)O)[C@@H](CO)O[C@H]1O,MLILSFLCPAFLNAQIVTDERMFSFEEPQLPACITGVQSQLGISGAHYKDGKHSLEWTFEPNGRLELRKDLKFEKKDPTGKDLYLSAFIVWIYNEQPQDAAIEFEFLKDGRKCASFPFGINFKGWRAAWVCYERDMQGTPEEGMNELRIVAPDAKGRLFIDHLITATKVDARAQTADLQVPFVNAGTTNHWLVLYKHSLLKPDIELTPVSDKQRQEMKLLEKRFRDMIYTKGKVTEKEAETIRKKYDLYQITYKDGQVSGVPVFMVRASEAYERMIPDWDKDMLTKMGIEMRAYFDLMKRIAVAYNNSEAGSPIRKEMRRKFLAMYDHITDQGVAYGSCWGNIHHYGYSVRGLYPAYFLMKDVLREEGKLLEAERTLRWYAITNEVYPKPEGNGIDMDSFNTQTTGRIASILMMEDTPEKLQYLKSFSRWIDYGCRPAPGLAGSFKVDGGAFHHRNNYPAYAVGGLDGATNMIYLFSRTSLAVSELAHRTVKDVLLAMRFYCNKLNFPLSMSGRHPDGKGKLVPMHYAIMAIAGTPDGKGDFDKEMASAYLRLVSSDSSSAEQAPEYMPKVSNAQERKIAKRLVENGFRAEPDPQGNLSLGYGCVSVQRRENWSAVARGHSRYLWAAEHYLGHNLYGRYLAHGSLQILTAPPGQTVTPTTSGWQQEGFDWNRIPGVTSIHLPLDLLKANVLNVDTFSGMEEMLYSDEAFAGGLSQGKMNGNFGMKLHEHDKYNGTHRARKSFHFIDGMIVCLGSDIENTNMDYPTETTIFQLAVTDKAAHDYWKNNAGEGKVWMDHLGTGYYVPVAARFEKNFPQYSRMQDTGKETKGDWVSLIIDHGKAPKAGSYEYAILPGTDRKTMTAFAKKPAYSVLQQDRNAHILESPSDRITSYVLFETPQSLLPGGLLQRTDTSCLVMVRKESADKVLLTVAQPDLALYRGPSDEAFDKDGKRMERSIYSRPWIDNESGEIPVTVTLKGRWKVVETPYCKVVSEDKKQTVLRFLCKDGASYEVELEK,seq_d0c645237f65ea69,6.8,0.8325089127062363,s^(-1),wildtype,SABIO, +fold1_WT_idx002198,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,2198,1.1.1.42,Escherichia coli,mg2+,CC(C(=O)O)C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MNNLAFLFPGQGSQFVGMGKSFWNDFVLAKRLFEEASDAISMDVKKLCFDGDMTELTRTMNAQPAILTVSVIAYQVYMQEIGIKPHFLAGHSLGEYSALVCAGVLSFQEAVKLIRQRGILMQNADPEQLGTMAAITQVYIQPLQDLCTEISTEDFPVGVACMNSDQQHVISGHRQAVEFVIKKAERMGANHTYLNVSAPFHSSMMRSASEQFQTALNQYSFRDAEWPIISNVTAIPYNNGHSVREHLQTHMTMPVRWAESMHYLLLHGVTEVIEMGPKNVLVGLLKKITNHIAAYPLGQTSDLHLLSDSAERNENIVNLRKKQLNKMMIQSIIARNYNKDAKTYSNLTTPLFPQIQLLKERVERKEVELSAEELEHSIHLCQLICEAKQLPTWEQLRILK,seq_704cb52a59bf8cca,0.073,-1.136677139879544,s^(-1),wildtype,SABIO, +fold1_MD_idx002201,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2201,1.1.1.42,Escherichia coli,nadph,CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O,MKKPNGTNGASSSLEPPPSTFQPLCHPLVEEVSKEVDGYFLQHWNFPNEKARKKFVAAGFSRVTCLYFPKALDDRIHFACRLLTVLFLIDDLLEYMSFEEGSAYNEKLIPISRGDVLPDRSIPVEYIIYDLWESMRAHDREMADEILEPVFLFMRAQTDRTRARPMGLGGYLEYRERDVGKELLAALMRFSMGLKLSPSELQRVREIDANCSKHLSVVDDIYSYEKELYTSKTAHSEGGILCTSVQILAQEADVTAEAAKRVLFVMCREWELRHQLLVARLSAEGLETPGLAAYVEGLEYQMSGNELWSQTTLRYSVVVD,seq_392ab983d37831e0,7.6e-05,-4.119186407719209,s^(-1),wildtype,SABIO, +fold1_MD_idx002203,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2203,1.1.1.42,Escherichia coli,nadph,Cc1ncc(COP(=O)(O)O)c(C=O)c1O,MDGPVAEHAKQEPFHVVTPLLESWALSQVAGMPVFLKCENVQPSGSFKIRGIGHFCQEMAKKGCRHLVCSSAGNAGIAAAYAARKLGIPATIVLPESTSLQVVQRLQGEGAEVQLTGKVWDEANLRAQELAKRDGWENVPPFDHPLIWKGHASLVQELKAVLRTPPGALVLAVGGGGLLAGVVAGLLEVGWQHVPIIAMETHGAHCFNAAITAGKLVTLPDITSVAKSLGAKTVAARALECMQVCKIHSEVVEDTEAVSAVQQLLDDERMLVEPACGAALAAIYSGLLRRLQAEGCLPPSLTSVVVIVCGGNNINSRELQALKTHLGQV,seq_7d06d10be39e5533,9.5,0.9777236052888478,s^(-1),wildtype,SABIO, +fold1_WT_idx002204,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,2204,1.1.1.42,Escherichia coli,nadph,N[C@H](CCO)C(=O)O,MPIRVPDELPAVNFLREENVFVMTTSRASGQEIRPLKVLILNLMPKKIETENQFLRLLSNSPLQVDIQLLRIDSRESRNTPAEHLNNFYCNFEDIQDQNFDGLIVTGAPLGLVEFNDVAYWPQIKQVLEWSKDHVTSTLFVCWAVQAALNILYGIPKQTRTEKLSGVYEHHILHPHALLTRGFDDSFLAPHSRYADFPAALIRDYTDLEILAETEEGDAYLFASKDKRIAFVTGHPEYDAQTLAQEFFRDVEAGLDPDVPYNYFPHNDPQNTPRASWRSHGNLLFTNWLNYYVYQITPYDLRHMNPTLD,seq_d93c2bbec3136e7d,12.0,1.0791812460476249,s^(-1),wildtype,SABIO, +fold1_MD_idx002205,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2205,1.1.1.42,Thermus thermophilus,isocitrate,Cc1ncc(COP(=O)(O)O)c(C=O)c1O,MMSGEPLHVKTPIRDSMALSKMAGTSVYLKMDSAQPSGSFKIRGIGHFCKRWAKQGCAHFVCSSAGNAGMAAAYAARQLGVPATIVVPSTTPALTIERLKNEGATVKVVGELLDEAFELAKALAKNNPGWVYIPPFDDPLIWEGHASIVKELKETLWEKPGAIALSVGGGGLLCGVVQGLQEVGWGDVPVIAMETFGAHSFHAATTAGKLVSLPKITSVAKSLGVKTVGAQALKLFQEHPIFSEVISDQEAVAAIEKFVDDEKILVEPACGAALAAVYSHVIQKLQLEGNLRTPLPSLVVIVCGGSNISLAQLRALKEQLGMTNRLPK,seq_eca54d82db862a94,62.0,1.792391689498254,s^(-1),wildtype,SABIO, +fold1_WT_idx002212,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,2212,1.1.1.42,Streptomyces lividans,nad+,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MGLRTAKKRGLGGGGKWKREEGGGTRGRREVRPACFLQSGGRGDPGDVGGPAGNPGCSPHPRAATRPPPLPAHTPAHTPEWCGAASAEAAEPRRAGPHLCIPAPGLTKTPILEKVPRKMAAKTPSSEESGLPKLPVPPLQQTLATYLQCMRHLVSEEQFRKSQAIVQQFGAPGGLGETLQQKLLERQEKTANWVSEYWLNDMYLNNRLALPVNSSPAVIFARQHFPGTDDQLRFAASLISGVLSYKALLDSHSIPTDCAKGQLSGQPLCMKQYYGLFSSYRLPGHTQDTLVAQNSSIMPEPEHVIVACCNQFFVLDVVINFRRLSEGDLFTQLRKIVKMASNEDERLPPIGLLTSDGRSEWAEARTVLVKDSTNRDSLDMIERCICLVCLDAPGGVELSDTHRALQLLHGGGYSKNGANRWYDKSLQFVVGRDGTCGVVCEHSPFDGIVLVQCTEHLLKHVTQSSRKLIRADSVSELPAPRRLRWKCSPEIQGHLASSAEKLQRIVKNLDFIVYKFDNYGKTFIKKQKCSPDAFIQVALQLAFYRLHRRLVPTYESASIRRFQEGRVDNIRSATPEALAFVRAVTDHKAAVPASEKLLLLKDAIRAQTAYTVMAITGMAIDNHLLALRELARAMCKELPEMFMDETYLMSNRFVLSTSQVPTTTEMFCCYGPVVPNGYGACYNPQPETILFCISSFHSCKETSSSKFAKAVEESLIDMRDLCSLLPPTESKPLATKEKATRPSQGHQP,seq_50bb2289dd4a2490,99.6,1.9982593384236986,s^(-1),wildtype,SABIO, +fold1_MD_idx002215,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2215,1.1.1.42,Homo sapiens,nadp+,N[C@@H](Cc1ccc(O)cc1)C(=O)O,MLAMSPPKPAVELDRHIDLDQAHAVASGGARIVLAPPARDRCRASEARLGAVIREARHVYGLTTGFGPLANRLISGENVRTLQANLVHNLASGVGPVLDWTTARAMVLARLVSIAQGASGASEGTIARLIDLLNSELAPAVPSRGTVGASGDLTPLAHMVLCLQGRGDFLDRDGTRLDGAEGLRRGRLQPLDLSHRDALALVNGTSAMTGIALVNAHACRHLGNWAVALTALLAECLRGRTEAWAAALSDLRPHPGQKDAAARLRARVDGSARVVRHVIAERRLDAGDIGTEPEAGQDAYSLRCAPQVLGAGFDTLAWHDRVLTIELNAVTDNPVFPPDGSVPALHGGNFMGQHVALTSDALATAVTVLAGLAERQIARLTDERLNRGLPPFLHRGPAGLNSGFMGAQVTATALLAEMRATGPASIHSISTNAANQDVVSLGTIAARLCREKIDRWAEILAILALCLAQAAELRCGSGLDGVSPAGKKLVQALREQFPPLETDRPLGQEIAALATHLLQQSPV,seq_4c757492250f1519,0.03,-1.5228787452803376,s^(-1),wildtype,SABIO, +fold1_WT_idx002223,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,2223,1.1.1.42,Homo sapiens,nadp+,CC(=O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MAVLAALLRSGARSRSPLLRRLVQEIRYVERSYVSKPTLKEVVIVSATRTPIGSFLGSLSLLPATKLGSIAIQGAIEKAGIPKEEVKEAYMGNVLQGGEGQAPTRQAVLGAGLPISTPCTTINKVCASGMKAIMMASQSLMCGHQDVMVAGGMESMSNVPYVMNRGSTPYGGVKLEDLIVKDGLTDVYNKIHMGSCAENTAKKLNIARNEQDAYAINSYTRSKAAWEAGKFGNEVIPVTVTVKGQPDVVVKEDEEYKRVDFSKVPKLKTVFQKENGTVTAANASTLNDGAAALVLMTADAAKRLNVTPLARIVAFADAAVEPIDFPIAPVYAASMVLKDVGLKKEDIAMWEVNEAFSLVVLANIKMLEIDPQKVNINGGAVSLGHPIGMSGARIVGHLTHALKQGEYGLASICNGGGGASAMLIQKL,seq_518018fa40dd709a,18.0,1.255272505103306,s^(-1),wildtype,SABIO, +fold1_WT_idx002226,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,2226,1.1.1.42,Homo sapiens,nadp+,CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(O)=N[C@@H](CCCCN)C(O)=N[C@H](C)C(O)=N[C@H](C)C(=O)O)C(=O)O,MPVLNLNDPQAVERYEEFMRQSPYGQVTQDLGWAKVKNNWEPVDVYLEDDQGAIIAAMSMLLGDTPTDKKFAYASKGPVMDVTDVDLLDRLVDEAVKALDGRAYVLRFDPEVAYSDEFNTTLQDHGYVTRNRNVADAGMHATIQPRLNMVLDLTKFPDAKTTLDLYPSKTKSKIKRPFRDGVEVHSGNSATELDEFFKTYTTMAERHGITHRPIEYFQRMQAAFDADTMRIFVAEREGKLLSTGIALKYGRKIWYMYAGSMDGNTYYAPYAVQSEMIQWALDTNTDLYDLGGIESESTDDSLYVFKHVFVKDAPREYIGEIDKVLDPEVYAELVKD,seq_797b33fddffc9602,11.0,1.0413926851582251,s^(-1),wildtype,SABIO, +fold1_WT_idx002229,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,2229,1.1.1.42,Homo sapiens,nadp+,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MSAILSTTSKSFLSRGSTRQCQNMQKALFALLNARHYSSASEQTLKERFAEIIPAKAEEIKKFKKEHGKTVIGEVLLEQAYGGMRGIKGLVWEGSVLDPEEGIRFRGRTIPEIQRELPKAEGSTEPLPEALFWLLLTGEIPTDAQVKALSADLAARSEIPEHVIQLLDSLPKDLHPMAQFSIAVTALESESKFAKAYAQGVSKKEYWSYTFEDSLDLLGKLPVIASKIYRNVFKDGKITSTDPNADYGKNLAQLLGYENKDFIDLMRLYLTIHSDHEGGNVSAHTTHLVGSALSSPYLSLAAGLNGLAGPLHGRANQEVLEWLFKLREEVKGDYSKETIEKYLWDTLNAGRVVPGYGHAVLRKTDPRYTAQREFALKHFPDYELFKLVSTIYEVAPGVLTKHGKTKNPWPNVDSHSGVLLQYYGLTEASFYTVLFGVARAIGVLPQLIIDRAVGAPIERPKSFSTEKYKELVKKIESKN,seq_aaefa0919a83b7fb,11.2,1.0492180226701815,s^(-1),wildtype,SABIO, +fold1_MD_idx002230,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2230,1.1.1.42,Homo sapiens,nadp+,O=C(O)C[C@H](Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)C(=O)O,MIERYSRPEMSAIWTDENRFQAWLEVEILACEAWAELGVIPKEDVKVMRENASFDINRILEEEKDTRHDVVAFTRAVSESLGEERKWVHYGLTSTDVVDTALSYLLKQANDILLKDLERFVDIIKEKAKEHKYTVMMGRTHGVHAEPTTFGLKLALWHEEMKRNLERFKQAKAGIEVGKISGAVGTYANIDPFVEQYVCEKLGLKAAPISTQTLQRDRHADYMATLALIATSIEKFAVEIRGLQKSETREVEEFFAKGQKGSSAMPHKRNPIGSENMTGMARVIRGYMMTAYENVPLWHERDISHSSAERIILPDATIALNYMLNRFSNIVKNLTVFPENMKRNMDRTLGLIYSQRVLLALIDTGLTREEAYDTVQPKAMEAWEKQVPFRELVEAEEKITSRLSPEKIADCFDYNYHLKNVDLIFERLGLA,seq_5db1c933c14f0ea0,0.07,-1.154901959985743,s^(-1),wildtype,SABIO, +fold1_MD_idx002236,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2236,1.1.1.42,Homo sapiens,isocitrate,O=C(O)C[C@H](Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)C(=O)O,MIERYSRPEMSAIWTDENRFQAWLEVEILACEAWAELGVIPKEDVKVMRENASFDINRILEDEKRTRHDVVAFTRAVSESLGEERKWVHYGLTSTDVVDTALSYLLKQANDILLKDLERFVDIIKEKAKEHKYTVMMGRTHGVHAEPTTFGLKLALWHEEMKRNLERFKQAKAGIEVGKISGAVGTYANIDPFVEQYVCEKLGLKAAPISTQTLQRDRHADYMATLALIATSIEKFAVEIRGLQKSETREVEEFFAKGQKGSSAMPHKRNPIGSENMTGMARVIRGYMMTAYENVPLWHERDISHSSAERIILPDATIALNYMLNRFSNIVKNLTVFPENMKRNMDRTLGLIYSQRVLLALIDTGLTREEAYDTVQPKAMEAWEKQVPFRELVEAEEKITSRLSPEKIADCFDYNYHLKNVDLIFERLGLA,seq_8fe49f5a3b0eaed8,0.05,-1.3010299956639813,s^(-1),wildtype,SABIO, +fold1_WT_idx002237,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,2237,1.1.1.42,Homo sapiens,isocitrate,O=C(O)CC(=O)C(=O)O,MADTKAKLTLNGDTAVELDVLKGTLGQDVIDIRTLGSKGVFTFDPGFTSTASCESKITFIDGDEGILLHRGFPIDQLATDSNYLEVCYILLNGEKPTQEQYDEFKTTVTRHTMIHEQITRLFHAFRRDSHPMAVMCGITGALAAFYHDSLDVNNPRHREIAAFRLLSKMPTMAAMCYKYSIGQPFVYPRNDLSYAGNFLNMMFSTPCEPYEVNPILERAMDRILILHADHEQNASTSTVRTAGSSGANPFACIAAGIASLWGPAHGGANEAALKMLEEISSVKHIPEFVRRAKDKNDSFRLMGFGHRVYKNYDPRATVMRETCHEVLKELGTKDDLLEVAMELENIALNDPYFIEKKLYPNVDFYSGIILKAMGIPSSMFTVIFAMARTVGWIAHWSEMHSDGMKIARPRQLYTGYEKRDFKSDIKR,seq_4b1bac2fb9da255f,81.0,1.9084850188786497,s^(-1),wildtype,SABIO, +fold1_WT_idx002240,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,2240,1.1.1.42,Homo sapiens,isocitrate,CCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MTEPTIHKGLAGVTADVTAISKVNSDTNSLLYRGYPVQELAAKCSFEQVAYLLWNSELPNDSELKAFVNFERSHRKLDENVKGAIDLLSTACHPMDVARTAVSVLGANHARAQDSSPEANLEKAMSLLATFPSVVAYDQRRRRGEELIEPREDLDYSANFLWMTFGEEAAPEVVEAFNVSMILYAEHSFNASTFTARVITSTLADLHSAVTGAIGALKGPLHGGANEAVMHTFEEIGIRKDESLDEAATRSKAWMVDALAQKKKVMGFGHRVYKNGDSRVPTMKSALDAMIKHYDRPEMLGLYNGLEAAMEEAKQIKPNLDYPAGPTYNLMGFDTEMFTPLFIAARITGWTAHIMEQVADNALIRPLSEYNGPEQRQVP,seq_2910254615441473,8.0,0.9030899869919435,s^(-1),wildtype,BRENDA, +fold1_MD_idx002247,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2247,1.1.1.42,Escherichia coli,"adenosine 2',5'-bisphosphate",N[C@@H](CC(=O)O)C(=O)O,MKTIGILGGMGPLATAELFRRIVIKTPAKRDQEHPKVIIFNNPQIPDKTAYILGKGEDPRPQLIWTAKRLEECGADFIIMPCNTAHAFVEDIRKAIKIPIISMIEETAKKVKELGFKKAGLLATTGTIVSGVYEKEFSKYGVEIMTPTEDEQKDVMRGIYEGVKAGNLKLGRELLLKTAKILEERGAECIIAGCTEVSVVLKQDDLKVPLIDPMDVIAEVAVKVALEK,seq_850daafc328139f0,9.166667,0.9622114549031265,s^(-1),wildtype,SABIO, +fold1_MD_idx002248,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2248,1.1.1.42,Escherichia coli,l-malate,N[C@@H](CC(=O)O)C(=O)O,MKTIGILGGMGPLATAELFRRIVIKTPAKRDQEHPKVIIFNNPQIPDRTAYILGKGEDPRPQLIWTAKRLEECGADFIIMPCNTAHAFVEDIRKAIKIPIISMIEETAKKVKELGFKKAGLLATTGTIVSGVYEKEFSKYGVEIMTPTEDEQKDVMRGIYEGVLAGNLKLGRELLLKTAKILEERGAECIIAGCTEVSVVLKQDDLKVPLIDPMDVIAEVAVKVALEK,seq_6b0563cb7f973bda,0.4666667,-0.3309931880203911,s^(-1),wildtype,SABIO, +fold1_WT_idx002250,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,2250,1.1.1.42,Homo sapiens,mg2+,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O,MAERVLTRVHSLRERVDATLAAHRNEILLFLSRIESHGKGILKPHELLAEFDAIRQDDKNKLNEHAFEELLKSTQEAIVLPPWVALAIRLRPGVWEYIRVNVNALVVEELSVPEYLQFKEELVDGASNGNFVLELDFEPFTASFPKPTLTKSIGNGVEFLNRHLSAKMFHDKESMTPLLEFLRAHHYKGKTMMLNDRIQNSNTLQNVLRKAEEYLIMLPPETPYFEFEHKFQEIGLEKGWGDTAERVLEMVCMLLDLLEAPDSCTLEKFLGRIPMVFNVVILSPHGYFAQENVLGYPDTGGQVVYILDQVPALEREMLKRIKEQGLDIIPRILIVTRLLPDAVGTTCGQRIEKVYGAEHSHILRVPFRTEKGIVRKWISRFEVWPYMETFIEDVAKEISAELQAKPDLIIGNYSEGNLAASLLAHKLGVTQCTIAHALEKTKYPDSDIYWKKFDEKYHFSSQFTADLIAMNHTDFIITSTFQEIAGSKDTVGQYESHMAFTMPGLYRVVHGINVFDPKFNIVSPGADINLYFSYSETEKRLTAFHPEIDELLYSDVENDEHLCVLKDRTKPILFTMARLDRVKNLTGLVEWYAKNPRLRGLVNLVVVGGDRRKESKDLEEQAEMKKMYELIETHNLNGQFRWISSQMNRVRNGELYRYIADTKGAFVQPAFYEAFGLTVVEAMTCGLPTFATNHGGPAEIIVHGKSGFHIDPYHGEQAADLLADFFEKCKKDPSHWETISMGGLKRIEEKYTWQIYSESLLTLAAVYGFWKHVSKLDRLEIRRYLEMFYALKYRKMAEAVPLAAE,seq_4c8622e74e3a2948,142.8,2.1547282074401557,s^(-1),wildtype,SABIO, +fold1_MD_idx002254,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2254,1.1.1.421,Blautia hydrogenotrophica,d-apionate,N[C@H](CC(=O)O)C(=O)O,MKTIGILGGMGPLATAELFRRIVIKTPAKRDQEHPKVIIFNNPQIPDRTAYILGKGEDPRPQLIWTAKRLEECGADFIIMPCNTAHAFVEDIRKAIKIPIISMIEETAKKVKELGFKKAGLLATTGTIVSGVYEKEFSKYGVEIMTPTEDEQKDVMRGIYEGVLAGNLKLGRELLLKTAKILEERGAECIIAGCTEVSVVLKQDDLKVPLIDPMDVIAEVAVKVALEK,seq_6b0563cb7f973bda,0.4333333,-0.36317793582009483,s^(-1),wildtype,SABIO, +fold1_WT_idx002258,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,2258,1.1.1.44,Saccharomyces cerevisiae,nadp+,C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O,MKKTFKLILVLMLSLTLVFGLTAPIQAASDTAVSNVVNYSTDVIYQIVTDRFVDGNTSNNPTGDLYDPTHTSLKKYFGGDWQGIINKINDGYLTGMGVTAIWISQPVENIYAVLPDSTFGGSTSYHGYWARDFKRTNPYFGSFTDFQNLINTAHAHNIKVIIDFAPNHTSPASETDPTYAENGRLYDNGTLLGGYTNDTNGYFHHYGGTDFSSYEDGIYRNLFDLADLNQQNSTIDSYLKSAIKVWLDMGIDGIRLDAVKHMPFGWQKNFMDSILSYRPVFTFGEWFLGTNEIDVNNTYFANESGMSLLDFRFSQKVRQVFRDNTDTMYGLDSMIQSTASDYNFINDMVTFIDNHDMDRFYNGGSTRPVEQALAFTLTSRGVPAIYYGTEQYMTGNGDPYNRAMMTSFNTSTTAYNVIKKLAPLRKSNPAIAYGTTQQRWINNDVYIYERKFGNNVALVAINRNLSTSYNITGLYTALPAGTYTDVLGGLLNGNSISVASDGSVTPFTLSAGEVAVWQYVSSSNSPLIGHVGPTMTKAGQTITIDGRGFGTTSGQVLFGSTAGTIVSWDDTEVKVKVPSVTPGKYNISLKTSSGATSNTYNNINILTGNQICVRFVVNNASTVYGENVYLTGNVAELGNWDTSKAIGPMFNQVVYQYPTWYYDVSVPAGTTIQFKFIKKNGNTITWEGGSNHTYTVPSSSTGTVIVNWQQ,seq_e0b96085cbcd7248,1200.0,3.0791812460476247,s^(-1),wildtype,SABIO, +fold1_WT_idx002279,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,2279,1.1.1.44,Ovis aries,2-deoxy-6-phospho-d-gluconate,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSNYHVAVLAFPFATHAGLLLGLVQRLANALPNVTFTFFNTSKSNSSLFTTPHDNNIKPFNISDGVPEGYVVGKGGIEALIGLFFKSAKENIQNAMAAAVEESGKKITCVMADAFMWFSGEIAEELSVGWIPLWTSAAGSLSVHVYTDLIRENVEAQGIAGREDEILTFIPGFAELRLGSLPSGVVSGDLESPFSVMLHKMGKTIGKATALPVNSFEELDPPIVEDLKSKFNNFLNVGPFNLTTPPPSANITDEYGCIAWLDKQEPGSVAYIGFGTVATPPPNELKAMAEALEESKTPFLWSLKDLFKSFFPEGFLERTSEYGKIVSWAPQVQVLSHGSVGVFINHCGWNSVLESIAAGVPVICRPFFGDHQLNAWMVEKVWKIGVKIEGGVFTKDGTMLALDLVLSKDKRNTELKQQIGMYKELALNAVGPSGSSAENFKKLVDIITSCN,seq_41e5713da20b838c,74.75,1.8736111969964673,s^(-1),wildtype,SABIO, +fold1_MD_idx002283,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2283,1.1.1.47,Sulfolobus solfataricus,d-galactose,O=C(CO)COP(=O)(O)O,MAPRKFFVGGNWKMNGDKKSLGELIHTLNGAKLSADTEVVCGAPSIYLDFARQKLDAKIGVAAQNCYKVPKGAFTGEISPAMIKDIGAAWVILGHSDRRHVFGESDELIGQKVAHALAEGLGVIACIGEKLDEREAGITEKVVFEQTKAIADNVKDWSKVVLAYDPVWAIGTGKTATPQQAQEVHEKLRGWLKSHVSDAVAQSTRIIYGGSVTGGNCKELASQHDVDGFLVGGASLKPEFVDIINAKH,seq_8d9a453e2fcd8789,5.8,0.7634279935629373,s^(-1),wildtype,SABIO, +fold1_WT_idx002283,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,2283,1.1.1.47,Sulfolobus solfataricus,d-galactose,OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,MNMSCKFEIVLLVSWWLLLVLVFGVESSMFSEFDRLDFPKHFIFGASSCAYQVEGAAFEDGRTLSTFDIAAHSGHLPGNGDITSDEYHKYKEDVELMVETGLDAYRFSISWSRLIPNGRGPVNPKGLEYYNNLVNALLTKGTQPHVTLLHSDLPQALRDEYGGLFISPKFIDDFVAYADVCFREFGDRVLHWTTFNEANFLAFGDENTPASALYLSAHHLLLAHASATRLYRENYQASQRGFIGINVYAYDFIPETNTEVDVIAAKRARDFFIGWFVQPLMNGEYPLTMRKNGGPRLPKFTPNETELLTGSYDFIGLNYYTAKTVKDDPVMLTVEPRNYYTDQGLISSYLGNIDPYQGHPFFNTPWGLHDVLQQFKQVYGNPPVYIHENGEVGDHDADYDKLINDIPRVEYLQGHIRAVLDAVRNGSNVKGYFVWSFLDMYELMYGTKFTFGLYYIDFNDPKLTRHPKLSQKWYSRFLKGEKASTKASIHTPNEAETHTYFY,seq_46055ffc816ecf03,0.06,-1.2218487496163564,s^(-1),wildtype,SABIO, +fold1_WT_idx002285,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,2285,1.1.1.47,Sulfolobus solfataricus,nadp+,COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,MNMSCKFEIVLLVSWWLLLVLVFGVESSMFSEFDRLDFPKHFIFGASSCAYQVEGAAFEDGRTLSTFDIAAHSGHLPGNGDITSDEYHKYKEDVELMVETGLDAYRFSISWSRLIPNGRGPVNPKGLEYYNNLVNALLTKGTQPHVTLLHSDLPQALRDEYGGLFISPKFIDDFVAYADVCFREFGDRVLHWTTFNEANFLAFGDENTPASALYLSAHHLLLAHASATRLYRENYQASQRGFIGINVYAYDFIPETNTEVDVIAAKRARDFFIGWFVQPLMNGEYPLTMRKNGGPRLPKFTPNETELLTGSYDFIGLNYYTAKTVKDDPVMLTVEPRNYYTDQGLISSYLGNIDPYQGHPFFNTPWGLHDVLQQFKQVYGNPPVYIHENGEVGDHDADYDKLINDIPRVEYLQGHIRAVLDAVRNGSNVKGYFVWSFLDMYELMYGTKFTFGLYYIDFNDPKLTRHPKLSQKWYSRFLKGEKASTKASIHTPNEAETHTYFY,seq_46055ffc816ecf03,0.39,-0.4089353929735008,s^(-1),wildtype,SABIO, +fold1_WT_idx002286,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,2286,1.1.1.47,Sulfolobus solfataricus,nadp+,OC[C@H]1O[C@@H]([O+]=c2cc3oc(-c4ccc(O)c(O)c4)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc-3c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,MNMSCKFEIVLLVSWWLLLVLVFGVESSMFSEFDRLDFPKHFIFGASSCAYQVEGAAFEDGRTLSTFDIAAHSGHLPGNGDITSDEYHKYKEDVELMVETGLDAYRFSISWSRLIPNGRGPVNPKGLEYYNNLVNALLTKGTQPHVTLLHSDLPQALRDEYGGLFISPKFIDDFVAYADVCFREFGDRVLHWTTFNEANFLAFGDENTPASALYLSAHHLLLAHASATRLYRENYQASQRGFIGINVYAYDFIPETNTEVDVIAAKRARDFFIGWFVQPLMNGEYPLTMRKNGGPRLPKFTPNETELLTGSYDFIGLNYYTAKTVKDDPVMLTVEPRNYYTDQGLISSYLGNIDPYQGHPFFNTPWGLHDVLQQFKQVYGNPPVYIHENGEVGDHDADYDKLINDIPRVEYLQGHIRAVLDAVRNGSNVKGYFVWSFLDMYELMYGTKFTFGLYYIDFNDPKLTRHPKLSQKWYSRFLKGEKASTKASIHTPNEAETHTYFY,seq_46055ffc816ecf03,0.0021,-2.677780705266081,s^(-1),wildtype,SABIO, +fold1_MD_idx002287,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2287,1.1.1.47,Sulfolobus solfataricus,d-xylose,O=C[C@H](O)COP(=O)(O)O,MTKIAMANFKSAMPIFKSHAYLKELEKTLKPQHFDRVFVFPDFFGLLPNSFLHFTLGVQNAYPRDCGAFTGEITSKHLEELKIHTLLIGHSERRTLLKESPSFLKEKFDFFKSKNFKIVYCIGEELTTREKGFKAVKEFLSEQLENIDLNYPNLVVAYEPIWAIGTKKSASLEDIYLTHGFLAQILNQKTPLLYGGSVNTQNAKEILGIDSVDGLLIGSASWELENFKTIISFL,seq_b0882eff7f9fbdf6,2333.0,3.3679147387937527,s^(-1),wildtype,SABIO, +fold1_MD_idx002312,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2312,1.1.1.50,Comamonas testosteroni,nad+,C[C@]12CCC(=O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,MNTPEHMTAVVQRYVAALNAGDLDGIVALFADDATVEDGVGSEPRSGTAAIREFYANSLKLPLAVELTQEVRAVANEAAFAFTVSFEYQGRKTVVAPIDHFRFNGAGKVVSMRALFGEKNIHAGA,seq_75107522530720f1,33.0,1.5185139398778875,s^(-1),wildtype,SABIO, +fold1_MD_idx002319,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2319,1.1.1.50,Homo sapiens,"5beta-androstane-3alpha,17beta-diol",CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H]2C[C@H]1OO2,MPNYKLLYFNMRGRAEIIRYIFAYLDIKYEDHRIEQADWPKIKPTLPFGKIPVLEVEGLTLHQSLAIARYLTKNTDLAGKTELEQCQVDAVVDTLDDFMSLFPWAEENQDLKERTFNDLLTRQAPHLLKDLDTYLGDKEWFIGNYVTWADFYWDICSTTLLVLKPDLLGIYPRLVSLRNKVQAIPAISAWILKRPQTKF,seq_e05caf26404670e0,20.3,1.307496037913213,s^(-1),wildtype,SABIO, +fold1_MD_idx002321,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2321,1.1.1.50,Homo sapiens,"3alpha,12alpha-dihydroxy-5beta-cholanate",[Mg+2],MVKIVTVKTQAYQDQKPGTSGLRKRVKVFQSSANYAENFIQSIISTVEPAQRQEATLVVGGHGRFYMKEAIQLIARIAAANGIGRLVIGQNGILSTPAVSCIIRKIKAIGGIILTASHNPGGPNGDFGIKFNISNGGPAPEAITDKIFQISKTIEEYAVCPDLKVDLGVLGKQQFDLENKFKPFTVEIVDSVEAYATMLRSIFDFSALKELLSGPNRLKIRIDAMHGVVGPYVKKILCEELGAPANSAVNCVPLEDFGGHHPDPNLTYAADLVETMKSGEHDFGAAFDGDGDRNMILGKHGFFVNPSDSVAVIAANIFSIPYFQQTGVRGFARSMPTSGALDRVASATKIALYETPTGWKFFGNLMDASKLSLCGEESFGTGSDHIREKDGLWAVLAWLSILATRKQSVEDILKDHWQKYGRNFFTRYDYEEVEAEGANKMMKDLEALMFDRSFVGKQFSANDKVYTVEKADNFEYSDPVDGSISRNQGLRLIFTDGSRIVFRLSGTGSAGATIRLYIDSYEKDVAKINQDPQVMLAPLISIALKVSQLQERTGRTAPTVIT,seq_4ae26c680348901e,0.197,-0.7055337738384071,s^(-1),wildtype,SABIO, +fold1_WT_idx002329,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,2329,1.1.1.50,Homo sapiens,camphorquinone,N=c1nc(O)c2nc[nH]c2[nH]1,MPSPMEDIEEILITEEQLKAKVKELGEMITRDYEGKDLVLIGVLKGAIMFMSDLSRAIDLPLSIDFMAVSSYGSSTKSSGIVKIIKDHDIDIEGKDVLIVEDIIDSGLTLAYLRETLLGRKPRSLKICTILDKPERREADVKVDYCGFKIPDKFVVGYGLDYAEKYRNLPFIGVLKPELYK,seq_4202ce3270b8584a,1.99165,0.2992130206218597,s^(-1),wildtype,SABIO, +fold1_MD_idx002332,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2332,1.1.1.51,Homo sapiens,estradiol-17beta,CC(O)=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(=O)(O)O)O[C@@H]1O,MDLGAITKYSALHAKPNGLILQYGTAGFRTKAEHLDHVMFRMGLLAVLRSKQTKSTIGVMVTASHNPEEDNGVKLVDPLGEMLAPSWEEHATCLANAEEQDMQRVLIDISEKEAVNLQQDAFVVIGRDTRPSSEKLSQSVIDGVTVLGGQFHDYGLLTTPQLHYMVYCRNTGGRYGKATIEGYYQKLSKAFVELTKQASCSGDEYRSLKVDCANGIGALKLREMEHYFSQGLSVQLFNDGSKGKLNHLCGADFVKSHQKPPQGMEIKSNERCCSFEGDADRIVYYYHDADGHFHLIDGDKIATLISSFLKELLVEIGESLNIGVVQTAYANGSSTRYLEEVMKVPVYCTKTGVKHLHHKAQEFDIGVYFEANGHGTALFSTAVEMKIKQSAEQLEDKKRKAAKMLENIIDLFNQAAGDAISDMLVIEAILALKGLTVQQWDALYTDLPNRQLKVQVADRRVISTTDAERQAVTPPGLQEAINDLVKKYKLSRAFVRPSGTEDVVRVYAEADSQESADHLAHEVSLAVFQLAGGIGERPQPGF,seq_fc1ebe2f6318f62d,4.7167e-06,-5.326361745651245,s^(-1),wildtype,SABIO, +fold1_MD_idx002351,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2351,1.1.1.51,Homo sapiens,5beta-androstane-17beta-ol-3-one,CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C,MAEQLVEAPAYARTLDRAVEYLLSCQKDEGYWWGPLLSNVTMEAEYVLLCHILDRVDRDRMEKIRRYLLHEQREDGTWALYPGGPPDLDTTIEAYVALKYIGMSRDEEPMQKALRFIQSQGGIESSRVFTRMWLALVGEYPWEKVPMVPPEIMFLGKRMPLNIYEFGSWARATVVALSIVMSRQPVFPLPERARVPELYETDVPPRRRGAKGGGGWIFDALDRALHGYQKLSVHPFRRAAEIRALDWLLERQAGDGSWGGIQAPWFYALIALKILDMTQHPAFIKGWEGLELYGVELDYGGWMFQASISPVWDTGLAVLALRAAGLPADHDRLVKAGEWLLDRQITVPGDWAVKRPNLKPGGFAFQFDNVYYPDVDDTAVVVWALNTLRLPDERRRRDAMTKGFRWIVGMQSSNGGWGAYDVDNTSDLPNHIPFCDFGEVTDPPSEDVTAHVLECFGSFGYDDAWKVIRRAVEYLKREQKPDGSWFGRWGVNYLYGTGAVVSALKAVGIDTREPYIQKALDWVEQHQNPDGGWGEDCRSYEDPAYAGKGASTPSQTAWALMALIAGGRAESEAARRGVQYLVETQRPDGGWDEPYYTGTGFPGDFYLGYTMYRHVFPTLALGRYKQAIERR,seq_860fab8b463a2134,3.78,0.5774917998372253,s^(-1),wildtype,SABIO, +fold1_MD_idx002356,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2356,1.1.1.62,Rattus norvegicus,"9alpha,11beta-prostaglandin f2",CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C,MAEQLVEAPAYARTLDRAVEYLLSCQKDEGYWWGPLLSNVTMEAEYVLLCHILDRVDRDRMEKIRRYLLHEQREDGTWALYPGGPPDLDTTIEAYVALKYIGMSRDEEPMQKALRFIQSQGGIESSRVFTRMWLALVGEYPWEKVPMVPPEIMFLGKRMPLNIYEFGSWARATVVALSIVMSRQPVFPLPERARVPELYETDVPPRRRGAKGGGGWIFDALDRALHGYQKLSVHPFRRAAEIRALDWLLERQAGDGSWGGIQPPWFYALIALKILDMTQHPAFIKGWEGLELYGVELDYGGWMFQASISPVWDTGLAVLALRAAGLPADHDRLVKAGEWLLDRQITVPGDWAVKRPNLKPGGFAFQFDNVYYPDVDDTAVVVWALNTLRLPDERRRRDAMTKGFRWIVGMQSSNGGWGAYDVDNTSDLPNHIPACDFGEVTDPPSEDVTAHVLECFGSFGYDDAWKVIRRAVEYLKREQKPDGSWFGRWGVNYLYGTGAVVSALKAVGIDTREPYIQKALDWVEQHQNPDGGWGEDCRSYEDPAYAGKGASTPSQTAWALMALIAGGRAESEAARRGVQYLVETQRPDGGWDEPYYTGTGFPGDFYLGYTMYRHVFPTLALGRYKQAIERR,seq_b89d5b44a78181eb,0.15,-0.8239087409443188,s^(-1),wildtype,SABIO, +fold1_MD_idx002357,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2357,1.1.1.62,Rattus norvegicus,isatin,CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C,MAEQLVEAPAYARTLDRAVEYLLSCQKDEGYWWGPLLSNVTMEAEYVLLCHILDRVDRDRMEKIRRYLLHEQREDGTWALYPGGPPDLDTTIEAYVALKYIGMSRDEEPMQKALRFIQSQGGIESSRVFTRMWLALVGEYPWEKVPMVPPEIMFLGKRMPLNIYEFGSWARATVVALSIVMSRQPVFPLPERARVPELYETDVPPRRRGAKGGGGWIFDALDRALHGYQKLSVHPFRRAAEIRALDWLLERQAGDGSWGGIQPPWFYALIALKILDMTQHPAFIKGWEGLELYGVELDYGGWMFQASISPVWDTGLAVLALRAAGLPADHDRLVKAGEWLLDRQITVPGDWAVKRPNLKPGGFAFQFDNVYYPDVDDTAVVVWALNTLRLPDERRRRDAMTKGFRWIVGMQSSNGGWGAYDVDNTSDLPNHIPFCDAGEVTDPPSEDVTAHVLECFGSFGYDDAWKVIRRAVEYLKREQKPDGSWFGRWGVNYLYGTGAVVSALKAVGIDTREPYIQKALDWVEQHQNPDGGWGEDCRSYEDPAYAGKGASTPSQTAWALMALIAGGRAESEAARRGVQYLVETQRPDGGWDEPYYTGTGFPGDFYLGYTMYRHVFPTLALGRYKQAIERR,seq_e13884ccdb6e25c6,0.49,-0.3098039199714864,s^(-1),wildtype,SABIO, +fold1_WT_idx002364,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,2364,1.1.1.62,Rattus norvegicus,"5alpha-androstane-3alpha,17beta-diol",N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MSMTLGYWDIRGLAHAIRLLLEYTDSSYEEKKYTMGDAPDYDRSQWLNEKFKLGLDFPNLPYLIDGAHKITQSNAILCYIARKHNLCGETEEEKIRVDILENQAMDVSNQLARVCYSPDFEKLKPEYLEELPTMMQHFSQFLGKRPWFVGDKITFVDFLAYDVLDLHRIFEPNCLDAFPNLKDFISRFEGLEKISAYMKSSRFLPKPLYTRVAVWGNK,seq_26a68a23f298abf1,1.2,0.07918124604762482,s^(-1),wildtype,SABIO, +fold1_MD_idx002366,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2366,1.1.1.62,Rattus norvegicus,17alpha-hydroxyprogesterone,C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O,MTSENPLLALREKISALDEKLLALLAERRELAVEVGKAKLLSHRPVRDIDRERDLLERLITLGKAHHLDAHYITRLFQLIIEDSVLTQQALLQQHLNKINPHSARIAFLGPKGSYSHLAARQYAARHFEQFIESGCAKFADIFNQVETGQADYAVVPIENTSSGAINDVYDLLQHTSLSIVGEMTLTIDHCLLVSGTTDLSTINTVYSHPQPFQACSKFLNRYPHWKIEYTESTSAAMEKVAQAKSPHVAALGSEAGGTLYGLQVLERIEANQRQNFTRFVVLARKAINVSDQVPAKTTLLMATGQQAGALVEALLVLRNHNLIMTRLESRPIHGNPWEEMFYLDIQANLESAEMQKALKELGEITRSMKVLGCYPSENVVPVDPT,seq_d7dffafdc2f748a8,35.13333,1.5457193149524533,s^(-1),wildtype,SABIO, +fold1_MD_idx002390,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2390,1.1.1.72,Trichoderma reesei,d-ribose,O=P([O-])([O-])OP(=O)([O-])[O-],MSQDENIVKAVEESAEPAQVILGEDGKPLSKKALKKLQKEQEKQRKKEERALQLEAEREAREKKAAAEDTAKDNYGKLPLIQSRDSDRTGQKRVKFVDLDEAKDSDKEVLFRARVHNTRQQGATLAFLTLRQQASLIQGLVKANKEGTISKNMVKWAGSLNLESIVLVRGIVKKVDEPIKSATVQNLEIHITKIYTISETPEALPILLEDASRSEAEAEAAGLPVVNLDTRLDYRVIDLRTVTNQAIFRIQAGVCELFREYLATKKFTEVHTPKLLGAPSEGGSSVFEVTYFKGKAYLAQSPQFNKQQLIVADFERVYEIGPVFRAENSNTHRHMTEFTGLDMDMAFEEHYHEVLDTLSELFVFIFSELPKRFAHEIELVRKQYPVEEFKLPKDGKMVRLTYKEGIEMLRAAGKEIGDFEDLSTENEKFLGKLVRDKYDTDFYILDKFPLEIRPFYTMPDPANPKYSNSYDFFMRGEEILSGAQRIHDHALLQERMKAHGLSPEDPGLKDYCDGFSYGCPPHAGGGIGLERVVMFYLDLKNIRRASLFPRDPKRLRP,seq_e680353d397e7738,21.91,1.3406423775607053,s^(-1),wildtype,SABIO, +fold1_MD_idx002413,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2413,1.1.1.86,Escherichia coli,mg2+,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MLKIFNTLTRQKEEFKPIHAGEVGMYVCGITVYDLCHIGHGRTFVAFDVVARYLRFLGYKLKYVRNITDIDDKIIKRANENGESFVAMVDRMIAEMHKDFDALNILRPDMEPRATHHIAEIIELTEQLIAKGHAYVADNGDVMFDVPTDPTYGVLSRQDLDQLQAGARVDVVDDKRNPMDFVLWKMSKEGEPSWPSPWGAGRPGWHIECSAMNCKQLGNHFDISGGGSDLMFPHSENEIAQSTCAHDGQYVNYWMHSGMVMVDREKMSKSLGNFFTVRDVLKYYDAETVRYFLMSGHYRSQLNYSEENLKQARAALERLYTALRGTDKTVAPAGGEAFEARFIEAMDDDFNTPEAYSVLFDMAREVNRLKAEDMAAANAMASHLRKLSAVLGLLEQEPEAFLQSGAQADDSEVAEIEALIQQRLDARKAKDWAAADAARDRLNEMGIVLEDGPQGTTWRRK,seq_856183dc65b1eea5,31.1,1.4927603890268375,s^(-1),wildtype,SABIO, +fold1_MD_idx002418,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2418,1.1.1.86,Escherichia coli,2-dehydropantoate,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MDGLVAQCSARLLQQEKEIKSLTAEIDRLKNCGHLEDSPSLDQLREENLKLKYRLNILQRSLQAEKRRRPTKNMININSRLQDVFGCAIKAAYPDLDNPPLVVTPSQQPKFGDYQCNSAMGISQMLKAKEQKVNPRGIAENITKHLPNNEYIDRVEIAGPGFINVHLRKDFVSEQLTNLLVNGIQLPALGENKKVIVDFSSPNIAKEMHVGHLRSTIIGESMSRLFEFAGYDVLRLNHVGDWGTQFGMLIAHLQDQFPDYLTVSPPIGDLQAFYKESKKRFDTEEEFKKRAYQCVVSLQSKDPDFIKAWNLICDVSRAEFNKIYDALDITLIERGESFYQDRMKDIVKEFEDKGYVQVDDGRKIVFVPGCSIPLTIVKSDGGFTYDTSDLAAIKQRLFEEKANKIIYVVDNGQAVHFQTIFAAAQMIGWYDPKVTQVTHVGFGVVLGEDKKKFKTRSGETVRLVDLLGEGLKRSMDKLKEKERDKVLTEEELTAAQTSIAYGCIKYADLSHNRLNDYIFSFDKMLDDRGNTAAYLLYAFTRIRSIARLANVDEEMLQKAARETKIVLDHEKEWKLGRCILRFPEILQKMLDDLFLHTLYDYIYELATTFTEFYDSCYCVEKDRQTGKVLKVNMWRMLLCEAVAAVMAKGFDILGIKPVQRM,seq_a7e4b984ad566c35,0.15,-0.8239087409443188,s^(-1),wildtype,SABIO, +fold1_MD_idx002425,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2425,1.1.1.86,Escherichia coli,(s)-2-acetolactate,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MTKPIVFSGAQPSGELTIGNYMGALRQWVNMQDDYHCIYCIVDQHAITVRQDAQKLRKATLDTLALYLACGIDPEKSTIFVQSHVPEHAQLGWALNCYTYFGELSRMTQFKEKSARYAENINAGLFDYSVLMAADILLYQTNLVPVGEDQKQHLELSRDIAQRFNALYGEIFKVPEPFIPKSGARVMSLLEPTKKMSKSDDNRNNVIGLLEDPKSVVKKIKRAVTDSDEPPVVRYDVQNKAGVSNLLDILSAVTGQSIPELEKQFEGKMYGHLKGEVADAVSGMLTELQERYHRFRNDEAFLQQVMKDGAEKASAHASRTLKAVYEAIGFVAKP,seq_1ad77a8d85c194ab,0.1,-1.0,s^(-1),wildtype,SABIO, +fold1_WT_idx002428,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,2428,1.1.1.86,Escherichia coli,mn2+,N[C@@H](CS)C(=O)O,MSKIYEDNSLTIGHTPLVRLNRIGNGRILAKVESRNPSFSVKCRIGANMIWDAEKRGVLKPGVELVEPTSGNTGIALAYVAAARGYKLTLTMPETMSIERRKLLKALGANLVLTEGAKGMKGAIQKAEEIVASDPQKYLLLQQFSNPANPEIHEKTTGPEIWEDTDGQVDVFISGVGTGGTLTGVTRYIKGTKGKTDLITVAVEPTDSPVIAQALAGEEIKPGPHKIQGIGAGFIPGNLDLKLIDKVVGITNEEAISTARRLMEEEGILAGISSGAAVAAALKLQEDESFTNKNIVVILPSSGERYLSTALFADLFTEKELQQ,seq_14ff0d40e7497e3d,130.0,2.113943352306837,s^(-1),wildtype,SABIO, +fold1_MD_idx002428,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2428,1.1.1.86,Escherichia coli,mn2+,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MTKPIVFSGAQPSGELTIGNYMGALRQWVNMQDDYHCIYCIVDQHAITVRQDAQKLRKATLDTLALYLACGIDPEKSTIFVQSHVPEHAQLGWALNCYTYFGELSRMTQFKDKSARYAENINAGLFDYPVLMEADILLYQTNLVPVGEDQKQHLELSRDIAQRFNALYGEIFKVPEPFIPKSGARVMSLLEPTKKMSKSDDNRNNVIGLLEDPKSVVKKIKRAVTDSDEPPVVRYDVQNKAGVSNLLDILSAVTGQSIPELEKQFEGKMYGHLKGEVADAVSGMLTELQERYHRFRNDEAFLQQVMKDGAEKASAHASRTLKAVYEAIGFVAKP,seq_c421230f4680f8b3,0.6,-0.22184874961635637,s^(-1),wildtype,SABIO, +fold1_MD_idx002429,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2429,1.1.1.87,Thermus thermophilus,homoisocitrate,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MTKPIVFSGAQPSGELTIGNYMGALRQWVNMQDDYHCIYCIVDQHAITVRQDAQKLRKATLDTLALYLACGIDPEKSTIFVQSHVPEHAQLGWALNCYTYFGELSRMTQFKDKSARYAENINAGLFDYPVLMAADILLYQTNLVPVGEDQKQHLELSRDIAQRFNALYGEIFKVPEPFIPKSGARVMSLLEPTKKISKSDDNRNNVIGLLEDPKSVVKKIKRAVTDSDEPPVVRYDVQNKAGVSNLLDILSAVTGQSIPELEKQFEGKMYGHLKGEVADAVSGMLTELQERYHRFRNDEAFLQQVMKDGAEKASAHASRTLKAVYEAIGFVAKP,seq_dbfb04406be34eec,0.02,-1.6989700043360187,s^(-1),wildtype,SABIO, +fold1_WT_idx002432,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,2432,1.1.1.9,Candida sp. (strain HA167),nadh,O=C(O)c1cc(S)ccc1[N+](=O)[O-],MNTLEQTIGNTPLVKLQRLGPDNGSEIWVKLEGNNPAGSVKDRAALSMIVEAEKRGEIKPGDVLIEATSGNTGIALAMIAALKGYRMKLLMPDNMSQERRAAMRAYGAELILVTKEQGMEGARDLALAMSERGEGKLLDQFNNPDNPYAHYTTTGPEIWRQTSGRITHFVSSMGTTGTITGVSRFLREQEKPVTIVGLQPEEGSSIPGIRRWPAEYMPGIFNASLVDEVLDIHQNDAENTMRELAVREGIFCGVSSGGAVAGALRVARATPGAIVVAIICDRGDRYLSTGVFGEEHFSQGAGI,seq_89de7ff91fcede26,8.0,0.9030899869919435,s^(-1),wildtype,SABIO, +fold1_MD_idx002438,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2438,1.1.1.95,Arabidopsis thaliana,nad+,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MAQHEVSMPPKYDHRAVEAGRYEWWLKGKFFEATGDPNKRPFTIVIAPPNVTGKLHLGHAWDTTLQDIITRMKRMQGYDVLWLPGMDHAGIATQAKVEEKLRQQGLSRYDLGREKFLEETWKWKEEYAGHIRSQWAKLGLGLDYTRERFTLDEGLSKAVREVFVSLYRKGLIYRGEYIINWDPVTKTALSDIEVVYKEVKGALYHMRYPLADGSGFIEVATTRPETMLGDTAVAVHPDDERYKHLIGKMVKLPIVGREIPIIADEYVDMEFGSGAVKITPAHDPNDFEIGNRHNLPRILVMNEDGTMNENAMQYQGLDRFECRKQIVRDLQEQGVLFKIEEHVHSVGHSERSGAVIEPYLSTQWFVKMKPLAEAAIKLQQTDGKVQFVPERFEKTYLHWLENIRHWCISRQLWWGHRIPAWYHKETGEIYVDHEPPKDIENWEQDPDVLDTWFSSALWPFSTMGWPDTDSPDYKRYYPTDVLVTGYDIIFFWVSRMIFQGLEFTGKRPFKDVLIHGLVRDAQGRKMSKSLGNGVDPMDVIDQYGADALRYFLATGSSPGQDLRFSTEKVEATWNFANKIWNASRFALMNMGGMTYEELDLSGEKTVADHWILTRLNETIETVTKLAEKYEFGERGRTLYNFIWDDLCDWYIEMAKLPLYGDDEAAKKTTRSVLAYVLDNTMRLLHPFMPFITEEIWQNLPHEGESITVAPWPQVRPELSNEEAAEEMRMLVDIIRAVRNVRAEVNTPPSKPIALYIKTKDEHVRAALLKNRAYLERFCNPSELLIDTNVPAPDKAMTAVVTGAELIMPLEGLINIEEEIKRLEKELDKWNKEVERVEKKLANEGFLAKAPAHVVEEERRKRQDYIEKREAVKARLAELKR,seq_2b606d378e2199f8,26.7,1.4265112613645752,s^(-1),wildtype,SABIO, +fold1_MD_idx002454,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2454,1.1.1.95,Escherichia coli,nad+,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSQTHKHAIPANIADRCLINPEQYETKYKQSINDPDTFWGEQGKILDWITPYQKVKNTSFAPGNVSIKWYEDGTLNLAANCLDRHLQENGDRTAIIWEGDDTSQSKHISYRELHRDVCRFANTLLDLGIKKGDVVAIYMPMVPEAAVAMLACARIGAVHSVIFGGFSPEAVAGRIIDSSSRLVITADEGVRAGRSIPLKKNVDDALKNPNVTSVEHVIVLKRTGSDIDWQEGRDLWWRDLIEKASPEHQPEAMNAEDPLFILYTSGSTGKPKGVLHTTGGYLVYAATTFKYVFDYHPGDIYWCTADVGWVTGHSYLLYGPLACGATTLMFEGVPNWPTPARMCQVVDKHQVNILYTAPTAIRALMAEGDKAIEGTDRSSLRILGSAGEPINPEAWEWYWKKIGKEKCPVVDTWWQTETGGFMITPLPGAIELKAGSATRPFFGVQPALVDNEGHPQEGATEGNLVITDSWPGQARTLFGDHERFEQTYFSTFKNMYFSGDGARRDEDGYYWITGRVDDVLNVSGHRLGTAEIESALVAHPKIAEAAVVGIPHAIKGQAIYAYVTLNHGEEPSPELYAEVRNWVRKEIGPLATPDVLHWTDSLPKTRSGKIMRRILRKIAAGDTSNLGDTSTLADPGVVEKLLEEKQAIAMPS,seq_25c2758bf7eeff63,183.5,2.263636068588108,s^(-1),wildtype,SABIO, +fold1_WT_idx002464,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,2464,1.1.1.n11,Mus musculus,dimethylglyoxal,C=C(OP(=O)(O)O)C(=O)O,MEKFLIIAGPCAIESESLVLRVAEKIRELQDKFRDVEFVFKSSFDKANRSSIHSFRGHGLDYGLKALRRVKEEFGLKTTTDIHESWQAEPVGEVVDIIQIPAFLCRQTDLLLAAAKTGKPVNVKKGQFLAPWDTKNVVEKLKFGGAKEIYLTERGTSFGYNNLVVDFRSLPIMKQYAKVIYDATHSVQLPGGLGDKSGGMREFIFPLLRAAVAVGCDGVFMETHPEPEKALSDSATQLPLGELDGIVEAILEIKQVAEKYYEKPANV,seq_026f02be462a7b2e,9.0,0.9542425094393249,s^(-1),wildtype,SABIO, +fold1_WT_idx002466,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,2466,1.1.1.n11,Arabidopsis thaliana,succinate semialdehyde,[Mn+2],MEKFLIIAGPCAIESESLVLRVAEKIRELQDKFRDVEFVFKSSFDKANRSSIHSFRGHGLDYGLKALRRVKEEFGLKTTTDIHESWQAEPVGEVVDIIQIPAFLCRQTDLLLAAAKTGKPVNVKKGQFLAPWDTKNVVEKLKFGGAKEIYLTERGTSFGYNNLVVDFRSLPIMKQYAKVIYDATHSVQLPGGLGDKSGGMREFIFPLLRAAVAVGCDGVFMETHPEPEKALSDSATQLPLGELDGIVEAILEIKQVAEKYYEKPANV,seq_026f02be462a7b2e,9.0,0.9542425094393249,s^(-1),wildtype,SABIO, +fold1_MD_idx002481,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2481,1.1.2.7,Methylophilus methylotrophus,phenazine ethosulfate,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPLQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNYSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP,seq_66a8a56b363ce9e6,21.0,1.3222192947339193,s^(-1),wildtype,SABIO, +fold1_WT_idx002485,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,2485,1.1.2.7,Methylophilus methylotrophus,methanol,CC(C)CC(=O)C(=O)O,MSSWDVSMSNHAGLVFNPIRTVSDNAKPSPSPKPIIKLSVGDPTLDKNLLTSAAQIKKLKEAIDSQECNGYFPTVGSPEAREAVATWWRNSFVHKEELKSTIVKDNVVLCSGGSHGILMAITAICDAGDYALVPQPGFPHYETVCKAYGIGMHFYNCRPENDWEADLDEIRRLKDDKTKLLIVTNPSNPCGSNFSRKHVEDIVRLAEELRLPLFSDEIYAGMVFKGKDPNATFTSVADFETTVPRVILGGTAKNLVVPGWRLGWLLYVDPHGNGPSFLEGLKRVGMLVCGPCTVVQAALGEALLNTPQEHLDQIVAKIEESAMYLYNHIGECIGLAPTMPRGAMYLMSRIDLEKYRDIKTDVEFFEKLLEEENVQVLPGTIFHAPGFTRLTTTRPVEVYREAVERIKAFCQRHAAV,seq_1314b63585d53fbc,20.4,1.3096301674258988,s^(-1),wildtype,SABIO, +fold1_MD_idx002494,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2494,1.1.3.10,Trametes ochracea,d-glucose,CCCC=O,MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPLQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNNSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP,seq_5cb1c948159a9237,0.36,-0.44369749923271273,s^(-1),wildtype,SABIO, +fold1_MD_idx002500,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2500,1.1.3.10,Trametes ochracea,"d-glucono-1,5-lactone",CCCC=O,MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPLQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNYSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP,seq_66a8a56b363ce9e6,19.7,1.294466226161593,s^(-1),wildtype,SABIO, +fold1_MD_idx002502,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2502,1.1.3.10,Trametes ochracea,d-mannoheptose,CCCCCCCO,MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPLQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNNSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP,seq_5cb1c948159a9237,0.51,-0.2924298239020636,s^(-1),wildtype,SABIO, +fold1_WT_idx002507,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,2507,1.1.3.10,Trametes ochracea,"1,4-benzoquinone",CSCC[C@H](N)C(=O)O,MNYARFITAASAARNPSPIRTMTDILSRGPKSMISLAGGLPNPNMFPFKTAVITVENGKTIQFGEEMMKRALQYSPSAGIPELLSWLKQLQIKLHNPPTIHYPPSQGQMDLCVTSGSQQGLCKVFEMIINPGDNVLLDEPAYSGTLQSLHPLGCNIINVASDESGIVPDSLRDILSRWKPEDAKNPQKNTPKFLYTVPNGNNPTGNSLTSERKKEIYELARKYDFLIIEDDPYYFLQFNKFRVPTFLSMDVDGRVIRADSFSKIISSGLRIGFLTGPKPLIERVILHIQVSTLHPSTFNQLMISQLLHEWGEEGFMAHVDRVIDFYSNQKDAILAAADKWLTGLAEWHVPAAGMFLWIKVKGINDVKELIEEKAVKMGVLMLPGNAFYVDSSAPSPYLRASFSSASPEQMDVAFQVLAQLIKESL,seq_5cd8855e65726be0,3.44,0.5365584425715301,s^(-1),wildtype,BRENDA, +fold1_WT_idx002513,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,2513,1.1.3.15,Homo sapiens,glycolate,CC(C)[C@H](N)C(=O)O,MAAAALGQIWARKLLSVPWLLCGPRRYASSSFKAADLQLEMTQKPHKKPGPGEPLVFGKTFTDHMLMVEWNDKGWGQPRIQPFQNLTLHPASSSLHYSLQLFEGMKAFKGKDQQVRLFRPWLNMDRMLRSAMRLCLPSFDKLELLECIRRLIEVDKDWVPDAAGTSLYVRPVLIGNEPSLGVSQPTRALLFVILCPVGAYFPGGSVTPVSLLADPAFIRAWVGGVGNYKLGGNYGPTVLVQQEALKRGCEQVLWLYGPDHQLTEVGTMNIFVYWTHEDGVLELVTPPLNGVILPGVVRQSLLDMAQTWGEFRVVERTITMKQLLRALEEGRVREVFGSGTACQVCPVHRILYKDRNLHIPTMENGPELILRFQKELKEIQYGIRAHEWMFPV,seq_4761c8150dac0a0a,231.5,2.364550995353972,s^(-1),wildtype,SABIO, +fold1_WT_idx002514,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,2514,1.1.3.15,Homo sapiens,glycolate,N[C@@H](CO)C(=O)O,MDYMYGPGRHHLFVPGPVNIPEPVIRAMNRNNEDYRSPAIPALTKTLLEDVKKIFKTTSGTPFLFPTTGTGAWESALTNTLSPGDRIVSFLIGQFSLLWIDQQKRLNFNVDVVESDWGQGANLQVLASKLSQDENHTIKAICIVHNETATGVTNDISAVRTLLDHYKHPALLLVDGVSSICALDFRMDEWGVDVALTGSQKALSLPTGLGIVCASPKALEATKTSKSLKVFFDWNDYLKFYKLGTYWPYTPSIQLLYGLRAALDLIFEEGLENIIARHARLGKATRLAVEAWGLKNCTQKEEWISNTVTAVMVPPHIDGSEIVRRAWQRYNLSLGLGLNKVAGKVFRIGHLGNVNELQLLGCLAGVEMILKDVGYPVVMGSGVAAASTYLQHHIPLIPSRI,seq_7dfbe5eb6b5f29cd,6.4,0.8061799739838872,s^(-1),wildtype,SABIO, +fold1_MD_idx002529,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2529,1.1.3.21,Mycoplasma pneumoniae,sn-glycerol 3-phosphate,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSEKMVAIMKTKPGYGAELVEVDVPKPGPGEVLIKVLATSICGTDLHIYEWNEWAQSRIKPPQIMGHEVAGEVVEIGPGVEGIEVGDYVSVETHIVCGKCYACRRGQYHVCQNTKIFGVDTDGVFAEYAVVPAQNIWKNPKSIPPEYATLQEPLGNAVDTVLAGPISGKSVLITGAGPLGLLGIAVAKASGAYPVIVSAPSDFRRELAKKVGADYVINPFEEDVVKEVMDITDGNGVDVFLEFSGAPKALEQGLQAVTPAGRVSLLGLYPGKVTIDFNNLIIFKALTIYGITGRHLWETWYTVSRLLQSGKLNLDPIITHKYKGFDKYEEAFELMRAGKTGKVVFMLK,seq_3032994c543ae743,0.55,-0.2596373105057561,s^(-1),wildtype,SABIO, +fold1_WT_idx002532,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,2532,1.1.3.38,Penicillium simplicissimum,4-(methoxymethyl)phenol,Nc1ccccc1C(=O)C[C@H](N)C(=O)O,MNYARFITAASAARNPSPIRTMTDILSRGPKSMISLAGGLPNPNMFPFKTAVITVENGKTIQFGEEMMKRALQYSPSAGIPELLSWLKQLQIKLHNPPTIHYPPSQGQMDLCVTSGSQQGLCKVFEMIINPGDNVLLDEPAYSGTLQSLHPLGCNIINVASDESGIVPDSLRDILSRWKPEDAKNPQKNTPKFLYTVPNGNNPTGNSLTSERKKEIYELARKYDFLIIEDDPYYFLQFNKFRVPTFLSMDVDGRVIRADSFSKIISSGLRIGFLTGPKPLIERVILHIQVSTLHPSTFNQLMISQLLHEWGEEGFMAHVDRVIDFYSNQKDAILAAADKWLTGLAEWHVPAAGMFLWIKVKGINDVKELIEEKAVKMGVLMLPGNAFYVDSSAPSPYLRASFSSASPEQMDVAFQVLAQLIKESL,seq_5cd8855e65726be0,6.7,0.8260748027008264,s^(-1),wildtype,SABIO, +fold1_MD_idx002537,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2537,1.1.3.4,Penicillium amagasakiense,beta-d-glucose,C[C@@H](O)[C@H](N)C(=O)O,MSEKMVAIMKTKPGYGAELVEVDVPKPGPGEVLIKVLATSICGTDLHIYEWNEWAQSRIKPPQIMGHEVAGEVVEIGPGVEGIEVGDYVSVETHIVCGKCYACRRGQYHVCQNTKIFGVDTDGVFAEYAVVPAQNIWKNPKSIPPEYATLQEPLGNAVDTVLAGPISGKSVLITGAGPLGLLGIAVAKASGAYPVIVSEPSDFARELAKKVGADYVINPFEEDVVKEVMDITDGNGVDVFLEFSGAPKALEQGLQAVTPAGRVSLLGLYPGKVTIDFNNLIIFKALTIYGITGRHLWETWYTVSRLLQSGKLNLDPIITHKYKGFDKYEEAFELMRAGKTGKVVFMLK,seq_d7a923f4df425b9e,0.667,-0.17587416608345102,s^(-1),wildtype,SABIO, +fold1_WT_idx002542,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,2542,1.1.3.4,Penicillium amagasakiense,beta-d-glucose,C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O,MKTLSPAVITLLWRQDAAEFYFSRLSHLPWAMLLHSGYADHPYSRFDIVVAEPICTLTTFGKETVVSESEKRTTTTDDPLQVLQQVLDRADIRPTHNEDLPFQGGALGLFGYDLGRRFESLPEIAEQDIVLPDMAVGIYDWALIVDHQRHTVSLLSHNDVNARRAWLESQQFSPQEDFTLTSDWQSNMTREQYGEKFRQVQEYLHSGDCYQVNLAQRFHATYSGDEWQAFLQLNQANRAPFSAFLRLEQGAILSLSPERFILCDNSEIQTRPIKGTLPRLPDPQEDSKQAVKLANSAKDRAENLMIVDLMRNDIGRVAVAGSVKVPELFVVEPFPAVHHLVSTITAQLPEQLHASDLLRAAFPGGSITGAPKVRAMEIIDELEPQRRNAWCGSIGYLSFCGNMDTSITIRTLTAINGQIFCSAGGGIVADSQEEAEYQETFDKVNRILKQLEK,seq_58e95f7a1ef5230f,0.305,-0.5157001606532141,s^(-1),wildtype,SABIO, +fold1_MD_idx002543,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2543,1.1.3.4,Penicillium amagasakiense,beta-d-glucose,N[C@@H](CO)C(=O)O,MILVTGSSGQIGTELVPYLAEKYGKKNVIASDIVQRDTGGIKFITLDVSNRDEIDRAVEKYSIDAIFHLAGILSAKGEKDPALAYKVNMNGTYNILEAAKQHRVEKVVIPSTAGVFGPETPKNKVPSITITRPRTMYGVTKIAAELLGQYYYEKFGLDVRSLRYPGIISYKAEPTAGTTDYAVEIFYYAVKREKYKCYLAPNRALPMMYMPDALKALVDLYEADRDKLVLRNGYNVTAYTFTPSELYSKIKERIPEFEIEYKEDFRDKIAATWPESLDSSEASNEWGFSIEYDLDRTIDDMIDHISEKLGIEGKHAL,seq_dbd3ddca607e0bf9,0.026,-1.585026652029182,s^(-1),wildtype,SABIO, +fold1_WT_idx002553,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,2553,1.1.3.7,Pleurotus eryngii,benzyl alcohol,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSARLNNLLQHIAVKDKDSDTMRHLKQRMALASLANQFTVGKDHLKQLMLYMVHQMIEGLEGRESTLRMLPSYVYKTDPSKATGVFYALDLGGTNFRVLRVTCKEGRVADRVDAKFVIPQQALQGTAEDLFGFIAQSVKKMMEQKAPEDLNRTVPLGFTFSFPTEQKGVDHGFLIKWTKGFSTRGVEGKDVVELLQKALKRMEVKVKVVALCNDTVGTLITNYFFDPDTQVGVIIGTGSNACYFEDAYAVTKEPSVAARGTTQTPINMECGNFDSKYKFVLPVTAYDEAMDAVTPNRNFQTQEKMVSGMYLGEISRRMIAHLAELHCLPSALASKMAKPWSFETKFMGMISADRMPGLQFTRQVFQELFQVDVTDVADLHVIRDVCCLVRGRAAQISAMFCSAPLVKTRKEGRATVAIDGSVFEKTPSFRRLLQQNMNAILGPGCDVTTALARDGSGIGAAFISALVVNDK,seq_d087e3641ccaa4f6,706.20835,2.8489328482277654,s^(-1),wildtype,SABIO, +fold1_MD_idx002560,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2560,1.1.3.7,Pleurotus eryngii,4-methoxybenzyl alcohol,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MASSASKTNIGVFTNPQHDLWISEASPSLESVQKGEELKEGEVTVAVRSTGICGSDVHFWKHGCIGPMIVECDHVLGHESAGEVIAVHPSVKSIKVGDRVAIEPQVICNACEPCLTGRYNGCERVDFLSTPPVPGLLRRYVNHPAVWCHKIGNMSYENGAMLEPLSVALAGLQRAGVRLGDPVLICGAGPIGLITMLCAKAAGACPLVITSRNEGRLKFAKEICPEVVTHKVERLSAEESAKKIVESFGGIEPAVALECTGVESSIAAAIWAVKFGGKVFVIGVGKNEIQIPFMRASVREVDLQFQYRYCNTWPRAIRLVENGLVDLTRLVTHRFPLEDALKAFETASDPKTGAIKVQIQSLE,seq_d0ab7f2633572074,11.9,1.0755469613925308,s^(-1),wildtype,BRENDA, +fold1_MD_idx002562,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2562,1.1.3.7,Pleurotus eryngii,"2,4-hexadien-1-ol",N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MASSASKTNIGVFTNPQHDLWISEASPSLESVQKGEELKEGEVTVAVRSTGICGSDVHFWKHGCIGPMIVECDHVLGHESAGEVIAVHPSVKSIKVGDRVAIEPQVICNACEPCLTGRYNGCERVDFLSTPPVPGLLRRYVNHPAVWCHKIGNMSYENGAMLEPLSVALAGLQRAGVRLGDPVLICGAGPIGLITMLCAKAAGACPLVITSRDEGRLKFAKEICPEVVTHKVERLSAEESAKKIVESFGGIEPAVALECTGVESSIAAAIWAVKFGGKVFVIGVGKNEIQIPFMRASVREVDLQFQYRYCNTWPRAIRLVENGLVDLTRLVTHRFPLEDALKAFETASDPKTGAIKVQIQSLE,seq_a8c2ed447d782942,3.18,0.5024271199844327,s^(-1),wildtype,SABIO, +fold1_MD_idx002565,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2565,1.1.3.7,Pleurotus eryngii,"2,4-hexadien-1-ol",N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MHVNGKVALVTGAAQGAGRAFAEALLLKGAKVALVDWNLEAGVQCKAALDEQFEPQKTLFIQCDVADQQQLRDTFRKVVDHFGRLDILVNNAGVNNEKNWEKTLQINLVSVISGTYLGLDYMSKQNGGEGGIIINMSSLAGLMPVAQQPVYCASKHGIVGFTRSAALAANLMNSGVRLNAICPGFVNTAILESIEKEENMGQYIEYKDHIKDMIKYYGILDPPLIANGLITLIEDDALNGAIMKITTSKGIHFQDYDTTPFQAKTQ,seq_fd838c3eee990127,129.0,2.110589710299249,s^(-1),wildtype,BRENDA, +fold1_MD_idx002569,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2569,1.1.3.9,Gibberella zeae,d-galactose,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MGWSCLVTGAGGLLGQRIVRLLVEEKELKEIRALDKAFRPELREEFSKLQNRTKLTVLEGDILDEPFLKRACQDVSVVIHTACIIDVFGVTHRESIMNVNVKGTMLLLEACVQASVPVFIYTSSIEVAGPNSYKEIIQNGHEEEPLENTWPTPYPYSKKLAEKAVLAANGWNLKNGDTLYTCALRPTYIYGEGGPFLSASINEALNNNGILSSVGKFSTVNPVYVGNVAWAHILALRALRDPKKAPSVRGQFYYISDDTPHQSYDNLNYILSKEFGLRLDSRWSLPLTLMYWIGFLLEVVSFLLSPIYSYQPPFNRHTVTLSNSVFTFSYKKAQRDLAYKPLYSWEEAKQKTVEWVGSLVDRHKETLKSKTQ,seq_51e75d29985979c5,0.145,-0.8386319977650252,s^(-1),wildtype,SABIO, +fold1_WT_idx002571,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,2571,1.1.3.9,Gibberella zeae,d-galactose,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MASPRELTQNPLKKIWMPYSNGRPALHASQRGVCMTNCPTLIVMVGLPARGKTYISKKLTRYLNWIGVPTREFNVGQYRRDMVKTYKSFEFFLPDNEEGLKIRKQCALAALNDVRKFLSEEGGHVAVFDATNTTRERRAMIFNFGEQNGYKTFFVESICVDPEVIAANIVQVKLGSPDYVNRDSDEATEDFMRRIECYENSYESLDEEQDRDLSYIKIMDVGQSYVVNRVADHIQSRIVYYLMNIHVTPRSIYLCRHGESELNLKGRIGGDPGLSPRGREFSKHLAQFISDQNIKDLKVWTSQMKRTIQTAEALSVPYEQWKVLNEIDAGVCEEMTYEEIQDHYPLEFALRDQDKYRYRYPKGESYEDLVQRLEPVIMELERQENVLVICHQAVMRCLLAYFLDKAAEELPYLKCPLHTVLKLTPVAYGCKVESIFLNVAAVNTHRDRPQNVDISRPSEEALVTVPAHQ,seq_74413c15c010cb08,0.092,-1.0362121726544449,s^(-1),wildtype,SABIO, +fold1_MD_idx002576,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2576,1.1.3.9,Gibberella zeae,d-galactose,O=C1C(=O)c2ccccc2-c2ccccc21,MEGGLGRAVCLLTGASRGFGRTLAPLLASLLSPGSVLVLSARNDEALRQLEAELGAERSGLRVVRVPADLGAEAGLQQLLGALRELPRPKGLQRLLLIANAGSLGDVSKGFVDLSDSTQVNNYWALNLTSMLCLTSSVLKAFPDSPGLNRTVVNISSLCALQPFKGWALYCAGKAARDMLFQVLALEEPNVRVLNYAPGPLDTDMQQLARETSVDPDMRKGLQELKAKGKLVDCKVSAQKLLSLLEKDEFKSGAHVDFYDK,seq_fbe565f5f8bd2f24,0.29,-0.5376020021010439,s^(-1),wildtype,SABIO, +fold1_WT_idx002592,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,2592,1.1.3.9,Gibberella zeae,d-galactose,[Mg+2],MSTDLDVVTLGEAMLMLVAGEAGPLEGAQTFHKRTAGAETNVAIGLSRLGLKVGWASRLGDDSMARYLLGEMQREGVDCSQVVCEPGERTGFQFKGRVDDGSDPPVEYHRRGSAASRMNPEHLDGRWLRRSRHLHVTGVFPALAAGTQAATRQAIATMQAAGRTISFDPNLRPTLWASPELMRETLNDLAQQCDWVLPGIEEGRFLTGHAEPERIAAFYRARGARLVVVKLGADGAYFDGEAGTGHVEAFSVEHVVDTVGAGDGFAVGVISALLEGRPVRDAVRRGAWIGARAVQVRGDTEGLPTHAQLAAASL,seq_f8845b63c06c60ef,10.2,1.0086001717619175,s^(-1),wildtype,SABIO,W290G +fold1_MD_idx002598,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2598,1.1.3.9,Gibberella zeae,d-galactose,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MKRLEGKVAIVTSSTRGIGRASAEALAKEGALVYLAARSEELANEVIADIKKQGGVAKFVYFNAREEETYTSMVEKVAEAEGRIDILVNNYGGTNVNLDKNLTAGDTDEFFRILKDNVQSVYLPAKAAIPHMEKVGGGSIVNISTIGSVVPDISRIAYCVSKSAINSLTQNIALQYARKNIRCNAVLPGLIGTGAALENMTDEFRDSFLGHVPLNRVGRPEDIANAVLYYASDDSGYVTGMIHEVAGGFALGTPQYSEYCPR,seq_264c981515da7c87,28.66,1.4572761860613257,s^(-1),wildtype,SABIO,W290H +fold1_WT_idx002598,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,2598,1.1.3.9,Gibberella zeae,d-galactose,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MPTWEELYKNAIEKAIKSVPKVKGVLLGYNTNIDAIKYLDSKDLEERIIKAGKEEVIKYSEELPDKINTVSQLLGSILWSIRRGKAAELFVESCPVRFYMKRWGWNELRMGGQAGIMANLLGGVYGVPVIVHVPQLSRLQANLFLDGPIYVPTLENGEVKLIHPKEFSGDEENCIHYIYEFPRGFRVFEFEAPRENRFIGSADDYNTTLFIREEFRESFSEVIKNVQLAILSGLQALTKENYKEPFEIVKSNLEVLNEREIPVHLEFAFTPDEKVREEILNVLGMFYSVGLNEVELASIMEILGEKKLAKELLAHDPVDPIAVTEAMLKLAKKTGVKRIHFHTYGYYLALTEYKGEHVRDALLFAALAAAAKAMKGNITSLEEIREATSVPVNEKATQVEEKLRAEYGIKEGIGEVEGYQIAFIPTKIVAKPKSTVGIGDTISSSAFIGEFSFTL,seq_71906092aa6b91b2,3500.0,3.5440680443502757,s^(-1),wildtype,SABIO,W290H +fold1_WT_idx002599,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,2599,1.1.3.9,Gibberella zeae,d-galactose,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MATEPPSPLRVEAPGPPEMRTSPAIESTPEGTPQPAGGRLRFLNGCVPLSHQVAGHMYGKDKVGILQHPDGTVLKQLQPPPRGPRELEFYNMVYAADCFDGVLLELRKYLPKYYGIWSPPTAPNDLYLKLEDVTHKFNKPCIMDVKIGQKSYDPFASSEKIQQQVSKYPLMEEIGFLVLGMRVYHVHSDSYETENQHYGRSLTKETIKDGVSRFFHNGYCLRKDAVAASIQKIEKILQWFENQKQLNFYASSLLFVYEGSSQPTTTKLNDRTLAEKFLSKGQLSDTEVLEYNNNFHVLSSTANGKIESSVGKSLSKMYARHRKIYTKKHHSQTSLKVENLEQDNGWKSMSQEHLNGNVLSQLEKVFYHLPTGCQEIAEVEVRMIDFAHVFPSNTIDEGYVYGLKHLISVLRSILDN,seq_e18f50b60d2fb980,7.4,0.8692317197309762,s^(-1),wildtype,SABIO,W290H +fold1_WT_idx002607,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,2607,1.1.3.9,Gibberella zeae,d-galactose,N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,MAEVVAVDVGATWVRMAIVRGGVIEAIKRERNPGTEEGLERVLQGLAEGLGIDRGRVEKVGAASIGPLDLRRGYIVGSPNIKSHIVRLSTILKRLFPKSKVAIANDAVAAAWGEYLLGRLAGTPDLGYITMSTGVGGGFVVGGRLLLGSRGNAHEVGHIVVDMGWEGGRCGCGGTGHWEAIAGGRWIPRTSSVLARGWRGPETSLYRAALEGRVGSAREVFEAAAVGDDFALHVIDYIARASAAGIASVKAAYDVDAVIIGGSVYLNNRRMLRPLIERHLAAYAPFSSRIEVVDASFGDNEGVMGAYAIAYRNPEDLPIF,seq_9ce38a2e193ba130,18.0,1.255272505103306,s^(-1),wildtype,SABIO, +fold1_MD_idx002608,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2608,1.1.3.9,Gibberella zeae,"2-methylene-1,3-propanediol",OC1OC[C@@H](O)[C@H](O)[C@H]1O,MALRWGIVSVGLISSDFTAVLQTLPRSEHQVVAVAARDLSDAKEFAQKHDIPKAYGSYEELAKDPNVEVAYVGTQHPQHKAAVMLCLAAGKAVLCEKPMGVNAAEVREMVTEARSRGLFLMEAIWTRFFPASEALRSVLAQGTLGDLRVARAEFGKNLTHVPRAVDWAQAGGALLDLGIYCVQFISMVFGGQKPEKISVMGRRHETGVDDTVTVLLQYPGEVHGSFTCSITAQLSNTASVSGTKGMAQLLNPCWCPTELVVKGEHKEFLLPPVPKNCNFDNGAGMSYEAKHVRECLRKGLKESPVIPLVESELLADILEEVRRAIGVTFPQDKH,seq_5702c7570e02e3e3,1.0,0.0,s^(-1),wildtype,SABIO, +fold1_MD_idx002612,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2612,1.1.99.31,Pseudomonas putida,(s)-mandelate,OC1OC[C@@H](O)[C@H](O)[C@H]1O,MALRWGIVSVGLISSDFTAVLQTLPRSEHQVVAVAAADLSRAKEFAQKHDIPKAYGSYEELAKDPNVEVAYVGTQHPQHKAAVMLCLAAGKAVLCEKPMGVNAAEVREMVTEARSRGLFLMEAIWTRFFPASEALRSVLAQGTLGDLRVARAEFGKNLTHVPRAVDWAQAGGALLDLGIYCVQFISMVFGGQKPEKISVMGRRHETGVDDTVTVLLQYPGEVHGSFTCSITAQLSNTASVSGTKGMAQLLNPCWCPTELVVKGEHKEFLLPPVPKNCNFDNGAGMSYEAKHVRECLRKGLKESPVIPLVESELLADILEEVRRAIGVTFPQDKH,seq_e8771c175f7c7112,1.2,0.07918124604762482,s^(-1),wildtype,SABIO, +fold1_WT_idx002617,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,2617,1.1.99.31,Pseudomonas putida,2-hydroxyoctanoate,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSFDDLHKATERAVIQAVDQICDDFEVTPEKLDELTAYFIEQMEKGLAPPKEGHTLASDKGLPMIPAFVTGSPNGTERGVLLAADLGGTNFRICSVNLHGDHTFSMEQMKSKIPDDLLDDENVTSDDLFGFLARRTLAFMKKYHPDELAKGKDAKPMKLGFTFSYPVDQTSLNSGTLIRWTKGFRIADTVGKDVVQLYQEQLSAQGMPMIKVVALTNDTVGTYLSHCYTSDNTDSMTSGEISEPVIGCIFGTGTNGCYMEEINKITKLPQELRDKLIKEGKTHMIINVEWGSFDNELKHLPTTKYDVVIDQKLSTNPGFHLFEKRVSGMFLGEVLRNILVDLHSQGLLLQQYRSKEQLPRHLTTPFQLSSEVLSHIEIDDSTGLRETELSLLQSLRLPTTPTERVQIQKLVRAISRRSAYLAAVPLAAILIKTNALNKRYHGEVEIGCDGSVVEYYPGFRSMLRHALALSPLGAEGERKVHLKIAKDGSGVGAALCALVA,seq_afaaa452db5ce8c4,0.0721,-1.142064735280571,s^(-1),wildtype,BRENDA, +fold1_MD_idx002624,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2624,1.10.3.1,Marinomonas mediterranea,dopamine,CC(=O)c1ccccc1O,MGEIESYCNKELGPLPTKAPTLSKNVLDLFSLKGKVASVTGSSGGIGWAVAEAYAQAGADVAIWYNSHDADEKAEHLQKTYGVHSKAYKCNISDPKSVEETISQQEKDFGTIDVFVANAGVTWTQGPEIDVDNYDSWNKIISVDLNGVYYCSHNIGKIFKKNGKGSLIITSSISGKIVNIPQLQAPYNTAKAACTHLAKSLAIEWAPFARVNTISPGYIDTDITDFASKDMKAKWWQLTPLGREGLTQELVGGYLYLASNASTFTTGSDVVIDGGYTCP,seq_2ad7e6c39274c6ac,6.54,0.8155777483242672,s^(-1),wildtype,SABIO, +fold1_MD_idx002628,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2628,1.10.3.1,Prunus armeniaca,"1,2,3-trihydroxybenzene",CC(=O)c1ccccc1O,MGEIESYCNKELGPLPTKAPTLSKNVLDLFLKGKVASVTGSSGGIGWAVAEAYAQAGADVAIWYNSHPADEKAEHLQKTYGVHSKAYKCNISDPKSVEETISQQEKDFGTIDVFVANAGVTWTQGPEIDVDNYDSWNKIISVDLNGVYYCSHNIGKIFKKNGKGSLIITSSISGKIVNIPQLQAPYNTAKAACTHLAKSLAIEWAPFARVNTISPGYIDTDITDFASKDMKAKWWQLTPLGREGLTQELVGGYLYLASNASTFTTGSDVVIDGGYTCP,seq_513d5e8a8059e28b,1.39,0.14301480025409505,s^(-1),wildtype,SABIO, +fold1_WT_idx002630,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,2630,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",N=c1nc(O)c2ncn(COC(CO)CO)c2[nH]1,MASYPGHQHASAFDQAARSRGHSNRRTALRPRRQQEATEVRPEQKMPTLLRVYIDGPHGMGKTTTTQLLVALGSRDDIVYVPEPMTYWRVLGASETIANIYTTQHRLDQGEISAGDAAVVMTSAQITIGMPYAVTDAVLAPHIGGEAGSSHAPPPALTLIFDRHPIAALLCYPAARYLMGSMTPQAVLAFVALIPPTLPGTNIVLGALPEDRHIDRLAKRQRPGERLDLAMLAAIRRVYGLLANTVRYLQGGGSWREDWGQLSGTAVPPQGAEPQSNAGPRPHIGDTLFTLFRAPELLAPNGDLYNVFAWALDVLAKRLRPMHVFILDYDQSPAGCRDALLQLTSGMIQTHVTTPGSIPTICDLARTFAREMGEAN,seq_ed82027c91b5089f,0.102,-0.9913998282380825,s^(-1),wildtype,SABIO, +fold1_MD_idx002641,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2641,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",COc1cc(/C=C/C=O)ccc1O,MDMEQGCKTAHGWAARDASGHLSPYSFSARIQGDADVTIKVLFCGICHTDLHVIKNEWGNAMYPVVPGHEVVGVVTDVGHGVTKFKAGDTVGVGYFVDSCRTCESCSTGHENYCPDLVLTSNGVDHHHHGATTKGGFSDVLVVSQDFVVRVPESLPLDGAAPLLCAGVTVYSPMAQYALNEPGKHLGVVGLGGLGHMAVKFAKAFGMTVTVISSSPGKRDEALGRLGADAFLVSHDAAQMKAAAATLDGIIDTVSAGHQIVPLLALLKPMGQMVVVGVPSTPLELPAYAIITGGKRVAGNGVGSVADCQAMLDFAGEHGVTADIEVVQMDYVNTAIERLEKNDVRYRFVIDVAGSKMEETVA,seq_3272b6fca7b5676b,0.76,-0.11918640771920865,s^(-1),wildtype,SABIO, +fold1_WT_idx002642,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,2642,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",O=CC(O)CO,MSQFFFNQRTHLVSDVIDGAIIASPWNNLARLESDPAIRIVVRRDLNKNNVAVISGGGSGHEPAHVGFIGKGMLTAAVCGDVFASPSVDAVLTAIQAVTGEAGCLLIVKNYTGDRLNFGLAAEKARRLGYNVEMLIVGDDISLPDNKHPRGIAGTILVHKIAGYFAERGYNLATVLREAQYAASNTFSLGVALSSCHLPQETDAAPRHHPGHAELGMGIHGEPGASVIDTQNSAQVVNLMVDKLLAALPETGRLAVMINNLGGVSVAEMAIITRELASSPLHSRIDWLIGPASLVTALDMKGFSLTAIVLEESIEKALLTEVETSNWPTPVPPREITCVVSSHASARVEFQPSANALVAGIVELVTATLSDLETHLNALDAKVGDGDTGSTFAAAAREIASLLHRQQLPLNNLATLFALIGERLTVVMGGSSGVLMSIFFTAAGQKLEQGANVVEALNTGLAQMKFYGGADEGDRTMIDALQPALTSLLAQPKNLQAAFDAAQAGAERTCLSSKANAGRASYLSSESLLGNMDPGAQRLAMVFKALAESELG,seq_cb164284582cfd2e,5.166667,0.713210471469627,s^(-1),wildtype,SABIO, +fold1_WT_idx002643,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,2643,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSQFFFNQRTHLVSDVIDGAIIASPWNNLARLESDPAIRIVVRRDLNKNNVAVISGGGSGHEPAHVGFIGKGMLTAAVCGDVFASPSVDAVLTAIQAVTGEAGCLLIVKNYTGDRLNFGLAAEKARRLGYNVEMLIVGDDISLPDNKHPRGIAGTILVHKIAGYFAERGYNLATVLREAQYAASNTFSLGVALSSCHLPQETDAAPRHHPGHAELGMGIHGEPGASVIDTQNSAQVVNLMVDKLLAALPETGRLAVMINNLGGVSVAEMAIITRELASSPLHSRIDWLIGPASLVTALDMKGFSLTAIVLEESIEKALLTEVETSNWPTPVPPREITCVVSSHASARVEFQPSANALVAGIVELVTATLSDLETHLNALDAKVGDGDTGSTFAAAAREIASLLHRQQLPLNNLATLFALIGERLTVVMGGSSGVLMSIFFTAAGQKLEQGANVVEALNTGLAQMKFYGGADEGDRTMIDALQPALTSLLAQPKNLQAAFDAAQAGAERTCLSSKANAGRASYLSSESLLGNMDPGAQRLAMVFKALAESELG,seq_cb164284582cfd2e,5.0,0.6989700043360189,s^(-1),wildtype,SABIO, +fold1_WT_idx002644,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,2644,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MEEKQILCVGLVVLDVISLVDKYPKEDSEIRCLSQRWQRGGNASNSCTVLSLLGAPCAFMGSMAPGHVADFLVADFRRRGVDVSQVAWQSKGDTPSSCCIINNSNGNRTIVLHDTSLPDVSATDFEKVDLTQFKWIHIEGRNASEQVKMLQRIDAHNTRQPPEQKIRVSVEVEKPREELFQLFGYGDVVFVSKDVAKHLGFQSAEEALRGLYGRVRKGAVLVCAWAEEGADALGPDGKLLHSDAFPPPRVVDTLGAGDTFNASVIFSLSQGRSVQEALRFGCQVAGKKCGLQGFDGIV,seq_2afc427a54c88999,9.649999999999999,0.9845273133437925,s^(-1),wildtype,SABIO, +fold1_WT_idx002666,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,2666,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSIQENISSLQLRSWVSKSQRDLAKSILIGAPGGPAGYLRRASVAQLTQELGTAFFQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSIIATIGPASRSVERLKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESFAGSPLSYRPVAIALDTKGPEIRTGILQGGPESEVELVKGSQVLVTVDPAFRTRGNANTVWVDYPNIVRVVPVGGRIYIDDGLISLVVQKIGPEGLVTQVENGGVLGSRKGVNLPGAQVDLPGLSEQDVRDLRFGVEHGVDIVFASFVRKASDVAAVRAALGPEGHGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGIEIPAEKVFLAQKMMIGRCNLAGKPVVCATQMLESMITKPRPTRAETSDVANAVLDGADCIMLSGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELRRAAPLSRDPTEVTAIGAVEAAFKCCAAAIIVLTTTGRSAQLLSRYRPRAAVIAVTRSAQAARQVHLCRGVFPLLYREPPEAIWADDVDRRVQFGIESGKLRGFLRVGDLVIVVTGWRPGSGYTNIMRVLSIS,seq_ec3c3834026fe2ac,349.0,2.5428254269591797,s^(-1),wildtype,SABIO, +fold1_MD_idx002667,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2667,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",O=C(O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MKRLLVTGAAGQLGRVMRERLAPMAEILRLADLSPLDPAGPNEECVQCDLADANAVNAMVAGCDGIVHLGGISVEKPFEQILQGNIIGLYNLYEAARAYGQPRIVFASSNHTIGYYPQTERLGPDVPARPDGLYGVSKCFGENLARMYFDKFGQETALVRIGSCTPEPNNYRMLSTWFSHDDFVSLIEAVFRAPVLGCPVVWGASANDAGWWDNSHLGFLGWKPKDNAEAFRRKITETTPPPDPNDALVRFQGGTFVDNPIFKQS,seq_5de0e9caae4885bb,318.0,2.5024271199844326,s^(-1),wildtype,SABIO, +fold1_WT_idx002680,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,2680,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MYYGLDIGGTKIELAIFDTQLALQDKWRLSTPGQDYSAFMATLAEQIEKADQQCGERGTVGIALPGVVKADGTVISSNVPCLNQRRVAHDLAQLLNRTVAIGNDCRCFALSEAVLGVGRGYSRVLGMILGTGTGGGLCIDGKLYLGANRLAGEFGHQGVSANVACRHQLPLYVCGCGLEGCAETYVSGTGLGRLYQDIAGQTADTFAWLNALRCNDPLAIKTFDTYMDILGSLMASLVLAMDPDIIVLGGGLSEVEEILAALPQATKAHLFDGVTLPQFKLADFGSASGVRGAALLGHGLDAGISYEA,seq_96392b7433ce88ff,7.1,0.8512583487190752,s^(-1),wildtype,SABIO, +fold1_WT_idx002688,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,2688,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MATPPKRSCPSFSASSEGTRIKKISIEGNIAAGKSTFVNILKQLCEDWEVVPEPVARWCNVQSTQDEFEELTMSQKNGGNVLQMMYEKPERWSFTFQTYACLSRIRAQLASLNGKLKDAEKPVLFFERSVYSDRYIFASNLYESECMNETEWTIYQDWHDWMNNQFGQSLELDGIIYLQATPETCLHRIYLRGRNEEQGIPLEYLEKLHYKHESWLLHRTLKTNFDYLQEVPILTLDVNEDFKDKYESLVEKVKEFLSTL,seq_8a4a7194e3386771,0.5700000000000001,-0.24412514432750856,s^(-1),wildtype,SABIO, +fold1_WT_idx002689,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,2689,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",N=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(O)n1,MATPPKRSCPSFSASSEGTRIKKISIEGNIAAGKSTFVNILKQLCEDWEVVPEPVARWCNVQSTQDEFEELTMSQKNGGNVLQMMYEKPERWSFTFQTYACLSRIRAQLASLNGKLKDAEKPVLFFERSVYSDRYIFASNLYESECMNETEWTIYQDWHDWMNNQFGQSLELDGIIYLQATPETCLHRIYLRGRNEEQGIPLEYLEKLHYKHESWLLHRTLKTNFDYLQEVPILTLDVNEDFKDKYESLVEKVKEFLSTL,seq_8a4a7194e3386771,0.26,-0.585026652029182,s^(-1),wildtype,SABIO, +fold1_MD_idx002705,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2705,1.10.3.2,Bacillus subtilis,syringaldazine,C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)CC[C@@H]12,MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYPPWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY,seq_77b1f5dd6e52c3cb,0.145,-0.8386319977650252,s^(-1),wildtype,SABIO, +fold1_WT_idx002706,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,2706,1.10.3.2,Bacillus subtilis,syringaldazine,NCC[C@H](O)C(O)=N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O,MAKMRISPELKKLIEKYRCVKDTEGMSPAKVYKLVGENENLYLKMTDSRYKGTTYDVEREKDMMLWLEGKLPVPKVLHFERHDGWSNLLMSEADGVLCSEEYEDEQSPEKIIELYAECIRLFHSIDISDCPYTNSLDSRLAELDYLLNNDLADVDCENWEEDTPFKDPRELYDFLKTEKPEEELVFSHGDLGDSNIFVKDGKVSGFIDLGRSGRADKWYDIAFCVRSIREDIGEEQYVELFFDLLGIKPDWEKIKYYILLDELF,seq_32ff265475ac4f7f,2.46,0.39093510710337914,s^(-1),wildtype,SABIO, +fold1_WT_idx002726,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,2726,1.10.3.2,Bacillus subtilis,syringaldazine,CC(=O)OP(=O)(O)O,MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,seq_fc9c390fcb890e36,1405.0,3.1476763242410986,s^(-1),wildtype,SABIO, +fold1_WT_idx002728,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,2728,1.10.3.2,Bacillus subtilis,syringaldazine,[Mg+2],MADILKSVKRIVVKVGSSILVDNQEIAAHRIEALCQFIADLQTKYEVILVTSGAVAAGYTKKEMDKSYVPNKQALASMGQPLLMHMYYTELQKHGILCAQMLLAAYDLDSRKRTINAHNTIEVLISHKVIPIINENDATALEELVFGDNDRLSALVAHHFKANLLVILSDIDGYYTENPRTSTNATIRSVVHELSPDDLVAEATPNNRFATGGIVTKLQAAQFLLERGGKMYLSSGFHLEKARQFLLGGSHEIGTLFYSRVSS,seq_1e942c10de005511,12.8,1.1072099696478683,s^(-1),wildtype,SABIO, +fold1_MD_idx002729,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2729,1.10.3.2,Bacillus subtilis,syringaldazine,COC1=C[C@]23CCN(C)[C@H](Cc4ccc(OC)c(O)c42)C3=CC1=O,MPETCPNTVTKRRCAVVTGGNKGIGFEICKQLSSNGIMVVLTCRDVTKGHEAVEKLKNSNHENVVFHQLDVTDPIATMSSLADFIKTHFGKLDILVNNAGVAGFSVDADRFKAMISDIGEDSEELVKIYEKPEAQELMSETYELAEECLKINYNGVKSVTEVLIPLLQLSDSPRIVNVSSSTGSAKYVSNETALEILGDGDALTEERIDMVVNMLLKDFKENLIETNGWPSFGAAYTTSKACLNAYTRVLANKIPKFQVNCVCPGLVKTEMNYGIGNYTAEEGAEHVVRIALFPDDGPSGFFYDCSELSAF,seq_cecb96e23e42dae1,0.016,-1.7958800173440752,s^(-1),wildtype,SABIO, +fold1_WT_idx002730,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,2730,1.10.3.2,Bacillus subtilis,syringaldazine,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MNEFPVVLVINCGSSSIKFSVLDVATCDVLMAGIADGMNTENAFLSINGDKPINLAHSNYEDALKAIAFELEKRDLTDSVALIGHRIAHGGELFTQSVIITDEIIDNIRRVSPLAPLHNYANLSGIDAARHLFPAVRQVAVFDTSFHQTLAPEAYLYGLPWEYFSSLGVRRYGFHGTSHRYVSRRAYELLDLDEKDSGLIVAHLGNGASICAVRNGQSVDTSMGMTPLEGLMMGTRSGDVDFGAMAWIAKETGQTLSDLERVVNKESGLLGISGLSSDLRVLEKAWHEGHERARLAIKTFVHRIARHIAGHAASLHRLDGIIFTGGIGENSVLIRQLVIEHLGVLGLTLDVEMNKQPNSHGERIISANPSQVICAVIPTNEEKMIALDAIHLGNVKAPVEFA,seq_663961b290086467,110.0,2.041392685158225,s^(-1),wildtype,SABIO, +fold1_WT_idx002733,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,2733,1.10.3.2,Bacillus subtilis,"2,6-dimethoxyphenol",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MGKKMVVALGGNAILSNDASAHAQQQALVQTSAYLVHLIKQGHRLIVSHGNGPQVGNLLLQQQAADSEKNPAMPLDTCVAMTQGSIGYWLSNALNQELNKAGIKKQVATVLTQVVVDPADEAFKNPTKPIGPFLTEAEAKEAMQAGAIFKEDAGRGWRKVVPSPKPIDIHEAETINTLIKNDIITISCGGGGIPVVGQELKGVEAVIDKDFASEKLAELVDADALVILTGVDYVCINYGKPDEKQLTNVTVAELEEYKQAGHFAPGSMLPKIEAAIQFVESQPNKQAIITSLENLGSMSGDEIVGTVVTK,seq_c2327dbdb1c30a6f,730.0,2.863322860120456,s^(-1),wildtype,SABIO, +fold1_MD_idx002741,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2741,1.10.3.2,Marinomonas mediterranea,"2,6-dimethoxyphenol",O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1,MAASSTNARLTNPPRLLSKPRLSPTSVANLRFPAADFSTRFFADSSSPRLRSVPFPVVFSDQRRRRSMEPSNVYVASNSTEMEIGSHDIVKNPSLICAPVMADSIDKMVIETSKAHELGADLVEIRLDWLKDFNPLEDLKTIIKKSPLPTLFTYRPKWEGGQYEGDENERRDVLRLAMELGADYIDVELQVASEFIKSIDGKKPGKFKVIVSSHNYQNTPSVEDLDGLVARIQQTGADIVKIATTAVDIADVARMFHITSKAQVPTIGLVMGERGLMSRILCSKFGGYLTFGTLDSSKVSAPGQPTIKDLLDLYNFRRIGPDTKVYGIIGKPVSHSKGPIVHNQAFKSVDFNGVYVHLLVDNLVSFLQAYSSSDFAGFSCGIPHKEAALQCCDEVDPLAKSIGAVNTILRRKSDGKLLGYNTDCIGSISAIEDGLRSSGDPSSVPSSSSPLASKTVVVIGAGGAGKALAYGAKEKGAKVVIANRTYERALELAEAIGGKALSLTDLDNYHPEDGMVLANTTSMGMQPNVEETPISKDALKHYALVFDAVYTPRITRLLREAEESGAITVSGSEMFVRQAYEQFEIFTGLPAPKELYWQIMSKY,seq_4efc5fef9fff0606,22.0,1.3424226808222062,s^(-1),wildtype,SABIO, +fold1_MD_idx002744,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2744,1.10.3.2,Marinomonas mediterranea,"2,6-dimethoxyphenol",O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1,MAASSTNARLTNPPRLLSKPRLSPTSVANLRFPAADFSTRFFADSSSPRLRSVPFPVVFSDQRRRRSMEPSNVYVASNSTEMEIGSHDIVKNPSLICAPVMADSIDKMVIETSKAHELGADLVEIRLDWLKDFNPLEDLKTIIKKSPLPTLFTYRPKWEGGQYEGDENERRDVLRLAMELGADYIDVELQVASEFIKSIDGKKPGKFKVIVSSHNYQNTPSVEDLDGLVARIQQTGADIVKIATTAVDIADVARMFHITSKAQVPTIGLVMGERGLMSRILCSKFGGYLTFGTLDSSKVSAPGQPTIKDLLDLYNFRRIGPDTKVYGIIGKPVSHSKSPIVHNQAFKSVDFNGVYVHLLVDNLVSFLQAYSSSDFAGFSCGIPHKEAALQCCDEVDPLAKSIGAVNTILRRKSDGKLLGYNTDCIGSISAIEDGLRSSGDPSSVPSSSSPLASKTVVVIGAGGAGKALAYGAKEKGAKVVIANRTYERALELAEAIGGKALSLTDLDNYHPEDGMVLANTTSMGMQPNVEETPISKDALKHYALVFDAVYTPRITRLLREAEESGAITVSGSEMFVRQAYEQFEIFTGLPAPKELYWQIMSKY,seq_3a944d0b227c8306,24.0,1.3802112417116061,s^(-1),wildtype,SABIO, +fold1_MD_idx002746,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2746,1.10.3.2,Marinomonas mediterranea,"2,6-dimethoxyphenol",O=C(O)C1(O)C[C@@H](O)C(O)[C@H](O)C1,MAASSTNARLTNPPRLLSKPRLSPTSVANLRFPAADFSTRFFADSSSPRLRSVPFPVVFSDQRRRRSMEPSNVYVASNSTEMEIGSHDIVKNPSLICAPVMADSIDKMVIETSKAHELGADLVEIRLDWLKDFNPLEDLKTIIKKSPLPTLFTYRPKWEGGQYEGDENERRDVLRLAMELGADYIDVELQVASEFIKSIDGKKPGKFKVIVSSHNYQNTPSVEDLDGLVARIQQTGADIVKIATTAVDIADVARMFHITSKAQVPTIGLVMGERGLMSRILCSKFGGYLTFGTLDSSKVSAPGQPTIKDLLDLYNFRRIGPDTKVYGIIGKPVSHSKSPIVHNQAFKSVDFNGVYVHLLVDNLVSFLQAYSSSDFAGFSCSIPHKEAALQCCDEVDPLAKSIGAVNTILRRKSDGKLLGYNTDCIGSISAIEDGLRSSGDPSSVPSSSSPLASKTVVVIGAGGAGKALAYGAKEKGAKVVIANRTYERALELAEAIGGKALSLTDLDNYHPEDGMVLANTTSMGMQPNVEETPISKDALKHYALVFDAVYTPRITRLLREAEESGAITVSGSEMFVRQAYEQFEIFTGLPAPKELYWQIMSKY,seq_558cb67d23785c3e,0.062,-1.207608310501746,s^(-1),wildtype,SABIO, +fold1_WT_idx002746,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,2746,1.10.3.2,Marinomonas mediterranea,"2,6-dimethoxyphenol",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MFKFYTMDDFDYSGSRVLVRVDINSPVDPHTGRILDDTRMRLHSKTLKELVDENAKVAILAHQSRPGKRDFTTMEEHSKVLSNILDMPVTYVEDIFGCAARESIRNMENGDIILLENVRFYSEEVLKRDPKVQAETHLVRKLSSVVDYYINDAFAAAHRSQPSLVGFPLKLPSAAGRLMEREVKTLYKIIKNVEKPCVYILGGVKIDDSIMIMKNILKNGSADYILTSGLVANVFLEASGIDIKEKNRKILYRKNYKKFIKMAKKLKDKYGEKILTPVDVAINKNGKRIDVPIDDIPNFPIYDIGMETIKIYAEKIREAKTIFANGPAGVFEEQQFSIGTEDLLNAIASSNAFSVIAGGHLAAAAEKMGISNKINHISSGGGACIAFLSGEELPAIKVLEEARKRSDKYI,seq_d28c49591e1599dd,296.715,2.472339502004615,s^(-1),wildtype,SABIO, +fold1_MD_idx002749,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2749,1.10.3.2,Marinomonas mediterranea,"2,6-dimethoxyphenol",O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1,MAASSTNARLTNPPRLLSKPRLSPTSVANLRFPAADFSTRFFADSSSPRLRSVPFPVVFSDQRRRRSMEPSNVYVASNSTEMEIGSHDIVKNPSLICAPVMADSIDKMVIETSKAHELGADLVEIRLDWLKDFNPLEDLKTIIKKSPLPTLFTYRPKWEGGQYEGDENERRDVLRLAMELGADYIDVELQVASEFIKSIDGKKPGKFKVIVSSHNYQNTPSVEDLDGLVARIQQTGADIVKIATTAVDIADVARMFHITSKAQVPTIGLVMGERGLMSRILCSKFGGYLTFGTLDSSKVSAPGQPTIKDLLDLYNFRRIGPDTKVYGIIGKPVSHSKGPIVHNQAFKSVDFNGVYVHLLVDNLVSFLQAYSSSDFAGFSCTIPHKEAALQCCDEVDPLAKSIGAVNTILRRKSDGKLLGYNTDCIGSISAIEDGLRSSGDPSSVPSSSSPLASKTVVVIGAGGAGKALAYGAKEKGAKVVIANRTYERALELAEAIGGKALSLTDLDNYHPEDGMVLANTTSMGMQPNVEETPISKDALKHYALVFDAVYTPRITRLLREAEESGAITVSGSEMFVRQAYEQFEIFTGLPAPKELYWQIMSKY,seq_a46ce6f967d14193,427.0,2.630427875025024,s^(-1),wildtype,SABIO, +fold1_MD_idx002752,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2752,1.10.3.2,Marinomonas mediterranea,"2,6-dimethoxyphenol",N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MAASSTNARLTNPPRLLSKPRLSPTSVANLRFPAADFSTRFFADSSSPRLRSVPFPVVFSDQRRRRSMEPSNVYVASNSTEMEIGSHDIVKNPSLICAPVMADSIDKMVIETSKAHELGADLVEIRLDWLKDFNPLEDLKTIIKKSPLPTLFTYRPKWEGGQYEGDENERRDVLRLAMELGADYIDVELQVASEFIKSIDGKKPGKFKVIVSSHNYQNTPSVEDLDGLVARIQQTGADIVKIATTAVDIADVARMFHITSKAQVPTIGLVMGERGLMSRILCSKFGGYLTFGTLDSSKVSAPGQPTIKDLLDLYNFRRIGPDTKVYGIIGKPVSASKSPIVHNQAFKSVDFNGVYVHLLVDNLVSFLQAYSSSDFAGFSCTIPHKEAALQCCDEVDPLAKSIGAVNTILRRKSDGKLLGYNTDCIGSISAIEDGLRSSGDPSSVPSSSSPLASKTVVVIGAGGAGKALAYGAKEKGAKVVIANRTYERALELAEAIGGKALSLTDLDNYHPEDGMVLANTTSMGMQPNVEETPISKDALKHYALVFDAVYTPRITRLLREAEESGAITVSGSEMFVRQAYEQFEIFTGLPAPKELYWQIMSKY,seq_b2d110dac365e388,34.0,1.5314789170422551,s^(-1),wildtype,SABIO, +fold1_MD_idx002757,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2757,1.10.3.2,Marinomonas mediterranea,catechol,O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1,MAASSTNARLTNPPRLLSKPRLSPTSVANLRFPAADFSTRFFADSSSPRLRSVPFPVVFSDQRRRRSMEPSNVYVASNSTEMEIGSHDIVKNPSLICAPVMADSIDKMVIETSKAHELGADLVEIRLDWLKDFNPLEDLKTIIKKSPLPTLFTYRPKWEGGQYEGDENERRDVLRLAMELGADYIDVELQVASEFIKSIDGKKPGKFKVIVSSHNYQNTPSVEDLDGLVARIQQTGADIVKIATTAVDIADVARMFHITSKAQVPTIGLVMGERGLMSRILCSKFGGYLTFGTLDSSKVSAPGQPTIKDLLDLYNFRRIGPDTKVYGIIGKPVSHSKSPIVHNQAFKSVDFNGVYVHLLVDNLVSFLQAYSSSDFAGFSCTIPHKEAALQCCDEVDPLAKSIGAVNTILRRKSDGKLLGYNTDCIGSISAIEDGLRSSGDPSSVPSSSSPLASKTVVVIGAGGAGKALAYGAKEKGAKVVIANRTYERALELAEAIGGKALSLTDLDNYHPEDGMVLANTTSMGMQPNVEETPISKDALKHYALVFDAVFTPRITRLLREAEESGAITVSGSEMFVRQAYEQFEIFTGLPAPKELYWQIMSKY,seq_efa1a30f2d66ba77,3.9,0.5910646070264992,s^(-1),wildtype,SABIO, +fold1_MD_idx002758,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2758,1.10.3.2,Marinomonas mediterranea,catechol,O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1,MAASSTNARLTNPPRLLSKPRLSPTSVANLRFPAADFSTRFFADSSSPRLRSVPFPVVFSDQRRRRSMEPSNVYVASNSTEMEIGSHDIVKNPSLICAPVMADSIDKMVIETSKAHELGADLVEIRLDWLKDFNPLEDLKTIIKKSPLPTLFTYRPKWEGGQYEGDENERRDVLRLAMELGADYIDVELQVASEFIKSIDGKKPGKFKVIVSSHNYQNTPSVEDLDGLVARIQQTGADIVKIATTAVDIADVARMFHITSKAQVPTIGLVMGERGLMSRILCSKFGGYLTFGTLDSSKVSAPGQPTIKDLLDLYNFRRIGPDTKVYGIIGKPVSHAKSPIVHNQAFKSVDFNGVYVHLLVDNLVSFLQAYSSSDFAGFSCTIPHKEAALQCCDEVDPLAKSIGAVNTILRRKSDGKLLGYNTDCIGSISAIEDGLRSSGDPSSVPSSSSPLASKTVVVIGAGGAGKALAYGAKEKGAKVVIANRTYERALELAEAIGGKALSLTDLDNYHPEDGMVLANTTSMGMQPNVEETPISKDALKHYALVFDAVYTPRITRLLREAEESGAITVSGSEMFVRQAYEQFEIFTGLPAPKELYWQIMSKY,seq_d88692fcc1248abf,140.0,2.146128035678238,s^(-1),wildtype,SABIO, +fold1_MD_idx002760,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2760,1.10.3.2,Marinomonas mediterranea,catechol,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MAASSTNARLTNPPRLLSKPRLSPTSVANLRFPAADFSTRFFADSSSPRLRSVPFPVVFSDQRRRRSMEPSNVYVASNSTEMEIGSHDIVKNPSLICAPVMADSIDKMVIETSKAHELGADLVEIRLDWLKDFNPLEDLKTIIKKSPLPTLFTYRPKWEGGQYEGDENERRDVLRLAMELGADYIDVELQVASEFIKSIDGKKPGKFKVIVSSHNYQNTPSVEDLDGLVARIQQTGADIVKIATTAVDIADVARMFHITSKAQVPTIGLVMGERGLMSRILCSKFGGYLTFGTLDSSKVSAPGQPTIKDLLDLYNFRRIGPDTKVYGIIGKPVSHSKSPIVHNQAFKSVDFNGVYVHLLVDNLVSFLQAYSSSDFAGFSCTIPHAEAALQCCDEVDPLAKSIGAVNTILRRKSDGKLLGYNTDCIGSISAIEDGLRSSGDPSSVPSSSSPLASKTVVVIGAGGAGKALAYGAKEKGAKVVIANRTYERALELAEAIGGKALSLTDLDNYHPEDGMVLANTTSMGMQPNVEETPISKDALKHYALVFDAVYTPRITRLLREAEESGAITVSGSEMFVRQAYEQFEIFTGLPAPKELYWQIMSKY,seq_2badb0f0c7d82734,0.008,-2.0969100130080562,s^(-1),wildtype,BRENDA, +fold1_WT_idx002762,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,2762,1.10.3.2,Rhizobium meliloti,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",C[C@@H](O)[C@H](N)C(=O)O,MPMDFQPTSSHSNWVVQKFGGTSVGKFPVQIVDDIVKHYSKPDGPNNNVAVVCSARSSYTKAEGTTSRLLKCCDLASQESEFQDIIEVIRQDHIDNADRFILNPALQAKLVDDTNKELELVKKYLNASKVLGEVSSRTVDLVMSCGEKLSCLFMTALCNDRGCKAKYVDLSHIVPSDFSASALDNSFYTFLVQALKEKLAPFVSAKERIVPVFTGFFGLVPTGLLNGVGRGYTDLCAALIAVAVNADELQVWKEVDGIFTADPRKVPEARLLDSVTPEEASELTYYGSEVIHPFTMEQVIRAKIPIRIKNVQNPLGNGTIIYPDNVAKKGESTPPHPPENLSSSFYEKRKRGATAITTKNDIFVINIHSNKKTLSHGFLAQIFTILDKYKLVVDLISTSEVHVSMALPIPDADSLKSLRQAEEKLRILGSVDITKKLSIVSLVGKHMKQYIGIAGTMFTTLAEEGINIEMISQGANEINISCVINESDSIKALQCIHAKLLSERTNTSNQFEHAIDERLEQLKRLGI,seq_d7c1a41ad774f82e,49.3,1.69284691927723,s^(-1),wildtype,SABIO, +fold1_WT_idx002763,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,2763,1.10.3.2,Rhizobium meliloti,guaiacol,N[C@@H](CC(=O)O)C(=O)O,MRVLKFGGTSVANAERFLRVADILESNARQGQVATVLSAPAKITNHLVAMIEKTISGQDALPNISDAERIFAELLTGLAAAQPGFPLAQLKTFVDQEFAQIKHVLHGISLLGQCPDSINAALICRGEKMSIAIMAGVLEARGHNVTVIDPVEKLLAVGHYLESTVDIAESTRRIAASRIPADHMVLMAGFTAGNEKGELVVLGRNGSDYSAAVLAACLRADCCEIWTDVDGVYTCDPRQVPDARLLKSMSYQEAMELSYFGAKVLHPRTITPIAQFQIPCLIKNTGNPQAPGTLIGASRDEDELPVKGISNLNNMAMFSVSGPGMKGMVGMAARVFAAMSRARISVVLITQSSSEYSISFCVPQSDCVRAERAMQEEFYLELKEGLLEPLAVTERLAIISVVGDGMRTLRGISAKFFAALARANINIVAIAQGSSERSISVVVNNDDATTGVRVTHQMLFNTDQVIEVFVIGVGGVGGALLEQLKRQQSWLKNKHIDLRVCGVANSKALLTNVHGLNLENWQEELAQAKEPFNLGRLIRLVKEYHLLNPVIVDCTSSQAVADQYADFLREGFHVVTPNKKANTSSMDYYHQLRYAAEKSRRKFLYDTNVGAGLPVIENLQNLLNAGDELMKFSGILSGSLSYIFGKLDEGMSFSEATTLAREMGYTEPDPRDDLSGMDVARKLLILARETGRELELADIEIEPVLPAEFNAEGDVAAFMANLSQLDDLFAARVAKARDEGKVLRYVGNIDEDGVCRVKIAEVDGNDPLFKVKNGENALAFYSHYYQPLPLVLRGYGAGNDVTAAGVFADLLRTLSWKLGV,seq_3c4e9be3b3f8fc3e,0.39,-0.4089353929735008,s^(-1),wildtype,SABIO, +fold1_WT_idx002764,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,2764,1.10.3.2,Paenibacillus glucanolyticus,"2,6-dimethoxyphenol",N[C@@H](CC(=O)O)C(=O)O,MSEIVVSKFGGTSVADFDAMNRSADIVLSDANVRLVVLSASAGITNLLVALAEGLEPGERFEKLDAIRNIQFAILERLRYPNVIREEIERLLENITVLAEAAALATSPALTDELVSHGELMSTLLFVEILRERDVQAQWFDVRKVMRTNDRFGRAEPDIAALAELAALQLLPRLNEGLVITQGFIGSENKGRTTTLGRGGSDYTAALLAEALHASRVDIWTDVPGIYTTDPRVVSAAKRIDEIAFAEAAEMATFGAKVLHPATLLPAVRSDIPVFVGSSKDPRAGGTLVCNKTENPPLFRALALRRNQTLLTLHSLNMLHSRGFLAEVFGILARHNISVDLITTSEVSVALTLDTTGSTSTGDTLLTQSLLMELSALCRVEVEEGLALVALIGNDLSKACGVGKEVFGVLEPFNIRMICYGASSHNLCFLVPGEDAEQVVQKLHSNLFE,seq_2ac4a5425c51404e,98.0,1.9912260756924949,s^(-1),wildtype,SABIO, +fold1_MD_idx002772,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2772,1.10.3.2,Thermus thermophilus,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1,MAASSTNARLTNPPRLLSKPRLSPTSVANLRFPAADFSTRFFADSSSPRLRSVPFPVVFSDQRRRRSMEPSNVYVASNSTEMEIGSHDIVKNPSLICAPVMADSIDKMVIETSKAHELGADLVEIRLDWLKDFNPLEDLKTIIKKSPLPTLFTYRPKWEGGQYEGDENERRDVLRLAMELGADYIDVELQVASEFIKSIDGKKPGKFKVIVSSHNYQNTPSVEDLDGLVARIQQTGADIVKIATTAVDIADVARMFHITSKAQVPTIGLVMGERGLMSRILCSKFGGYLTFGTLDSSKVSAPGQPTIKDLLDLYNFRRIGPDTKVYGIIGKPVSHSKSPIVHNQAFKSVDFNGVYVHLLVDNLVSFLQAYSSSDFAGFSCTIPHKEAALQCCDEVDPLAKSIGAVNTILRRKSDGKLLGYNTNCIGSISAIEDGLRSSGDPSSVPSSSSPLASKTVVVIGAGGAGKALAYGAKEKGAKVVIANRTYERALELAEAIGGKALSLTDLDNYHPEDGMVLANTTSMGMQPNVEETPISKDALKHYALVFDAVYTPRITRLLREAEESGAITVSGSEMFVRQAYEQFEIFTGLPAPKELYWQIMSKY,seq_e99a6daa58f18022,0.121,-0.9172146296835499,s^(-1),wildtype,SABIO, +fold1_MD_idx002773,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2773,1.10.3.2,Thermus thermophilus,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MAASSTNARLTNPPRLLSKPRLSPTSVANLRFPAADFSTRFFADSSSPRLRSVPFPVVFSDQRRRRSMEPSNVYVASNSTEMEIGSHDIVKNPSLICAPVMADSIDKMVIETSKAHELGADLVEIRLDWLKDFNPLEDLKTIIKKSPLPTLFTYRPKWEGGQYEGDENERRDVLRLAMELGADYIDVELQVASEFIKSIDGKKPGKFKVIVSSHNYQNTPSVEDLDGLVARIQQTGADIVKIATTAVDIADVARMFHITSKAQVPTIGLVMGERGLMSRILCSKFGGYLTFGTLDSSKVSAPGQPTIKDLLDLYNFRRIGPDTKVYGIIGKPVSHSKSPIVHNQAFKSVDFNGVYVHLLVDNLVSFLQAYSSSDFAGFSCTIPHKEAALQCCDEVDPLAKSIGAVNAILRRKSDGKLLGYNTDCIGSISAIEDGLRSSGDPSSVPSSSSPLASKTVVVIGAGGAGKALAYGAKEKGAKVVIANRTYERALELAEAIGGKALSLTDLDNYHPEDGMVLANTTSMGMQPNVEETPISKDALKHYALVFDAVYTPRITRLLREAEESGAITVSGSEMFVRQAYEQFEIFTGLPAPKELYWQIMSKY,seq_27989164ed009178,52.1,1.7168377232995244,s^(-1),wildtype,SABIO, +fold1_WT_idx002779,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,2779,1.10.3.2,Streptomyces coelicolor,"2,6-dimethoxyphenol",N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]2O)c(O)n1,MKPLVVFVLGGPGAGKGTQCARIVEKYGYTHLSAGELLRDERKNPDSQYGELIEKYIKEGKIVPVEITISLLKREMDQTMAANAQKNKFLIDGFPRNQDNLQGWNKTMDGKADVSFVLFFDCNNEICIERCLERGKSSGRSDDNRESLEKRIQTYLQSTKPIIDLYEEMGKVKKIDASKSVDEVFDEVVQIFDKEG,seq_354974fa6efb7d56,97.5,1.9890046156985368,s^(-1),wildtype,SABIO, +fold1_MD_idx002779,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2779,1.10.3.2,Streptomyces coelicolor,"2,6-dimethoxyphenol",O=C1CO[C@H](CO)[C@@H](O)[C@@H]1O,MNRWGLIGASTIAREWVIGAIRATGGEVVSMMSTSAERGAAYATENGIGKSVTSVEELVGDPDVDAVYVSTTNELHREQTLAAIRAGKHVLCEKPLAMTLEDAREMVVAAREAGVVLGTNHHLRNAAAHRAMRDAIAEGRIGRPIAARVFHAVYLPPHLQGWRLERPEAGGGVILAITVHDADTLRFVLNDDPAEAVAISHSAGMGKEGVEDGVMGGVRFQSGVIAQFHDAFTTKFAETGFEVHGTEGSLIGRNVMTQKPVGTVTLRNAEGESQLPLDPANLYETALAAFHSAIEGHGQPSATGEDGVWSLATGLAVVKAAATGQAAEIETGL,seq_e37f99f7706711cf,1.3,0.11394335230683679,s^(-1),wildtype,SABIO, +fold1_MD_idx002782,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2782,1.10.3.2,Streptomyces coelicolor,"2,6-dimethoxyphenol",CC(C)CC=O,MSVFVSGANGFIAQHIVDLLLKEDYKVIGSARSQEKAENLTEAFGNNPKFSMEVVPDISKLDAFDHVFQKHGKDIKIVLHTASPFCFDITDSERDLLIPAVNGVKGILHSIKKYAADSVERVVLTSSYAAVFDMAKENDKSLTFNEESWNPATWESCQSDPVNAYCGSKKFAEKAAWEFLEENRDSVKFELTAVNPVAVFGPQMFDKDVKKHLNTSCELVNSLMHLSPEDKIPELFGGYIDVRDVAKAHLVAFQKRETIGQRLIVSEARFTMQDVLDILNEDFPVLKGNIPVGKPGSGATHNTLGATLDNKKSKKLLGFKFRNLKETIDDTASQILKFEGRI,seq_2e7592d73efec219,9.3,0.9684829485539351,s^(-1),wildtype,SABIO, +fold1_MD_idx002784,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2784,1.10.3.2,Streptomyces coelicolor,"2,6-dimethoxyphenol",CC(C)CC=O,MSVFVSGANGFIAQHIVDLLLKEDYKVIGSARSQEKAENLTEAFGNNPKFSMEVVPDISKLDAFDHVFQKHGKDIKIVLHTASPFCFDITDSERDLLIPAVNGVKGILHSIKKYAADSVERVVLTSSYAAVFDMAKENDKSLTFNEESWNPATWESCQSDPVNAYCGSKKFAEKAAWEFLEENRDSVKFELTAVNPVFVFGPQMFDKDVKKHLNTSCELVNSLMHLSPEDKIPELFGGYIDVRDVAKAHLVAFQKRETIGQRLIVSEARFTMQDVLDILNEDFPVLKGNIPVGKPGSGATHNTLGATLDNKKSKKLLGFKFRNLKETIDDTASQILKFEGRI,seq_0f7f52aca130058b,15.5,1.1903316981702914,s^(-1),wildtype,SABIO, +fold1_WT_idx002788,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,2788,1.10.3.2,Streptomyces coelicolor,"2,6-dimethoxyphenol",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSRLSAAVVAIDGPAGTGKSSVSRRLARELGARFLDTGAMYRIVTLAVLRAGADPSDIAAVETIASTVQMSLGYDPDGDSCYLAGEDVSVEIRGDAVTRAVSAVSSVPAVRTRLVELQRTMAEGPGSIVVEGRDIGTVVFPDAPVKIFLTASAETRARRRNAQNVAAGLADDYDGVLADVRRRDHLDSTRAVSPLQAAGDAVIVDTSDMTEAEVVAHLLELVTRRSEAVR,seq_b13b2d7c24cb50f4,12.2,1.0863598306747482,s^(-1),wildtype,SABIO, +fold1_MD_idx002804,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2804,1.10.3.2,Bacillus sp. HR03,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",O=C(O)C(=O)CO,MKIIAYAVRDDERPFFDTWMKENPDVEVKLVPELLTEDNVDLAKGFDGADVYQQKDYTAEVLNKLADEGVKNISLRNVGVDNLDVPTVKARGLNISNVPAYSPNAIAELSVTQLMQLLRQTPMFNKKLAKQDFRWAPDIAKELNTMTVGVIGTGRIGRAAIDIFKGFGAKVIGYDVYRNAELEKEGMYVDTLDELYAQADVITLHVPALKDNYHMLNADAFSKMKDGAYILNFARGTLIDSEDLIKALDSGKVAGAALVTYEYETKIFNKDLEGQTIDDKVFMNLFNRDNVLITPHTAGYTETAVHNMVHVSMNSNKQFIETGKADTQVKFD,seq_976f85453e18057d,8.1,0.9084850188786497,s^(-1),wildtype,SABIO, +fold1_MD_idx002805,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2805,1.10.3.2,Bacillus sp. HR03,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",CCCCC(=O)C(=O)[O-],MKIIAYAVRDDERPFFDTWMKENPDVEVKLVPELLTEDNVDLAKGFDGADVRQQKDYTAEVLNKLADEGVKNISLRNVGVDNLDVPTVKARGLNISNVPAYSPNAIAELSVTQLMQLLRQTPMFNKKLAKQDFRWAPDIAKELNTMTVGVIGTGRIGRAAIDIFKGFGAKVIGYDVYRNAELEKEGMYVDTLDELYAQADVITLHVPALKDNYHMLNADAFSKMKDGAYILNFARGTLIDSEDLIKALDSGKVAGAALVTYEYETKIFNKDLEGQTIDDKVFMNLFNRDNVLITPHTAFYTETAVHNMVHVSMNSNKQFIETGKADTQVKFD,seq_c46e80ced4dfa422,1.18,0.07188200730612537,s^(-1),wildtype,SABIO, +fold1_MD_idx002824,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2824,1.10.3.2,Bacillus pumilus,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",CCC(=O)C(=O)O,MKIIAYAVRDDERPFFDTWMKENPDVEVKLVPELLTEDNVDLAKGFDGADVYQQKDYTAEVLNKLADEGVKNISLRNVGVDNLDVPTVKARGLNISDVPAYSPNAIAELSVTQLMQLLRQTPMFNKKLAKQDFRWAPDIAKELNTMTVGVIGTGRIGRAAIDIFKGFGAKVIGYDVYRNAELEKEGMYVDTLDELYAQADVITLHVPALKDNYHMLNADAFSKMKDGAYILNFARGTLIDSEDLIKALDSGKVAGAALVTYEYETKIFNKDLEGQTIDDKVFMNLFNRDNVLITPHTAFYTETAVHNMVHVSMNSNKQFIETGKADTQVKFD,seq_20364b4b636a288e,4.5,0.6532125137753437,s^(-1),wildtype,SABIO, +fold1_MD_idx002832,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2832,1.10.3.2,Pseudomonas sp.,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",O=C(O)C(=O)CO,MKIIAYAVRDDERPFFDTWMKENPDVEVKLVPELLTEDNVDLAKGFDGADVRQQKDYTAEVLNKLADEGVKNISLRNVGVDNLDVPTVKARGLNISNVPAYSPNAIAELSVTQLMQLLRQTPMFNKKLAKQDFRWAPDIAKELNTMTVGVIGTGRIGRAAIDIFKGFGAKVIGYDVYRNAELEKEGMYVDTLDELYAQADVITLHVPALKDNYHMLNADAFSKMKDGAYILNFARGTLIDSEDLIKALDSGKVAGAALVTYEYETKIFNKDLEGQTIDDKVFMNLFNRDNVLITPHTAFYTETAVHNMVHVSMNSNKQFIETGKADTQVKFD,seq_c46e80ced4dfa422,13.8,1.1398790864012365,s^(-1),wildtype,SABIO, +fold1_WT_idx002840,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,2840,1.10.3.2,Streptomyces sviceus,"2,6-dimethoxyphenol",N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MDQIRLTHLRQLEAESIHIIREVAAEFSNPVMLYSIGKDSSVMLHLARKAFYPGTLPFPLLHVDTGWKFREMYEFRDRTAKAYGCELLVHKNPEGVAMGINPFVHGSAKHTDIMKTEGLKQALNKYGFDAAFGGARRDEEKSRAKERIYSFRDRFHRWDPKNQRPELWHNYNGQINKGESIRVFPLSNWTEQDIWQYIWLENIDIVPLYLAAERPVLERDGMLMMIDDNRIDLQPGEVIKKRMVRFRTLGCWPLTGAVESNAQTLPEIIEEMLVSTTSERQGRVIDRDQAGSMELKKRQGYF,seq_229e86c340ca6476,2.1,0.3222192947339193,s^(-1),wildtype,SABIO, +fold1_WT_idx002853,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,2853,1.10.3.2,Escherichia coli,"2,6-dimethoxyphenol",O=P([O-])([O-])OP(=O)([O-])[O-],MNTLPEQYANTALPTLPGQPQNPCVWPRDELTVGGIKAHIDTFQRWLGDAFDNGISAEQLIEARTEFIDQLLQRLWIEAGFSQIADLALVAVGGYGRGELHPLSDVDLLILSRKKLPDDQAQKVGELLTLLWDVKLEVGHSVRTLEECMLEGLSDLTVATNLIESRLLIGDVALFLELQKHIFSEGFWPSDKFYAAKVEEQNQRHQRYHGTSYNLEPDIKSSPGGLRDIHTLQWVARRHFGATSLDEMVGFGFLTSAERAELNECLHILWRIRFALHLVVSRYDNRLLFDRQLSVAQRLNYSGEGNEPVERMMKDYFRVTRRVSELNQMLLQLFDEAILALPADEKPRPIDDEFQLRGTLIDLRDETLFMRQPEAILRMFYTMVHNSAITGIYSTTLRQLRHARRHLQQPLCNIPEARKLFLSILRHPGAVRRGLLPMHRHSVLGAYMPQWSHIVGQMQFDLFHAYTVDEHTIRVMLKLESFASEETRQRHPLCVDVWPRLPSTELIFIAALFHDIAKGRGGDHSILGAQDVVHFAELHGLNSRETQLVAWLVRQHLLMSVTAQRRDIQDPEVIKQFAEEVQTENRLRYLVCLTVADICATNETLWNSWKQSLLRELYFATEKQLRRGMQNTPDMRERVRHHQLQALALLRMDNIDEEALHQIWSRCRANYFVRHSPNQLAWHARHLLQHDLSKPLVLLSPQATRGGTEIFIWSPDRPYLFAAVCAELDRRNLSVHDAQIFTTRDGMAMDTFIVLEPDGNPLSADRHEVIRFGLEQVLTQSSWQPPQPRRQPAKLRHFTVETEVTFLPTHTDRKSFLELIALDQPGLLARVGKIFADLGISLHGARITTIGERVEDLFIIATADRRALNNELQQEVHQRLTEALNPNDKG,seq_9d3ac3483ea11c3f,2.283333,0.3585692533721042,s^(-1),wildtype,SABIO, +fold1_MD_idx002868,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2868,1.10.3.2,Geobacillus sp. JS12,co2+,O=C(O)CC(C(=O)O)C(O)C(=O)O,MYRVAVIPGDGIGPEVIDGAVRVLKAVTGRVRFEYYEGGVDVFQECGSPIREEDLEEIRRSDAVLFGATTTPFDLPGYRSLIRTLRKELGLYANLRIIPDLRTGREIVIVRENSEGLYFGIGAVVNGRAVDVRLITREGAERIARFAVEQAKARGSFITFVHKANVLTGDKFFRRIVREVAGEEGVEVRDAIIDSFTIKLVRNPWEHGVILSENLFGDILSDLATVHAGSIGIVPSGNYGDGIALFEPVHGSAPDIAGKGIANPIGAILSGAMLLDYLGLDGSLIRAAVRGYVVNGELTPDMGGRARTEDVVRGIIGEIEDLLSMDEVWRDEIRLSRLESDISRMAG,seq_160e426692a69179,6.6,0.8195439355418687,s^(-1),wildtype,SABIO, +fold1_MD_idx002869,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2869,1.10.3.2,Bacillus sp.,"2,6-dimethoxyphenol",O=C1CO[C@H](CO)[C@@H](O)[C@@H]1O,MNRWGLIGASTIAREWVIGAIRATGGEVVSMMSTSAERGAAYATENGIGKSVTSVEELVGDPDVDAVYVSTTNELHREQTLAAIRAGKHVLCEKPLAMTLEDAREMVVAAREAGVVLGTNHHLRNAAAHRAMRDAIAEGRIGRPIAARVFHAVYLPPHLQGWRLERPEAGGGVILDITVADADTLRFVLNDDPAEAVAISHSAGMGKEGVEDGVMGGVRFQSGVIAQFHDAFTTKFAETGFEVHGTEGSLIGRNVMTQKPVGTVTLRNAEGESQLPLDPANLYETALAAFHSAIEGHGQPSATGEDGVWSLATGLAVVKAAATGQAAEIETGL,seq_152a39d0a0d33b5e,3.7,0.568201724066995,s^(-1),wildtype,SABIO, +fold1_MD_idx002881,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2881,1.10.3.2,Trametes sp. C30,syringaldazine,C[C@@H](O)CC(=O)[O-],MLKGKVAVVTGSTSGIGLGIATALAAQGADIVLNGFGDAAEIEKVRAGLAAQHGVKVLYDGADLSKGEAVRGLVDNAVRQMGRIDILVNNAGIQHTALIEDFPTEKWDAILALNLSAVFHGTAAALPHMKKQGFGRIINIASAHGLVASANKSAYVAAKHGVVGFTKVTALETAGQGITANAICPGTVRTPLVEKQISALAEKNGVDQETAARELLSEKQPSLQFVTPEQLGGTAVFLASDAAAQITGTTVSVDGGWTAR,seq_2109a48cdb1a3f4b,7.2,0.8573324964312685,s^(-1),wildtype,SABIO, +fold1_WT_idx002886,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,2886,1.10.3.2,Streptomyces coelicolor,quercetin,O=P([O-])([O-])OP(=O)([O-])[O-],MQRVYAFEDGDGTNKKLLGGKGAGLCTMTKIGLPVPQGFVITTEMCKQFIANGNKMPEGLMEEVKKNMQLVEKKSGKVFGGEENPLLVSVRSGAAMSMPGMMDTILNLGLNDKTVVALAKLTNNERFAYDSYRRFVSLFGKIALNVDDEVYDKTLENKKVEKGVKLDTELDANDMKELAQVFIKKTEEFTKQPFPVDPYAQLEFAICAVFRSWMGKRAVDYRREFKITPEQADGTAVSVVSMVYGNMGNDSATGVCFTRDPGTGENMFFGEYLKNAQGEDVVAGIRTPQIISKMAEDADLPGCYEQLLDIRKKLEGYFHEVQDFEFTIERKKLYMLQTRNGKMNATATVRTGVDMVEEGLITKEQAIMRIAPQSVDQLLHKNMPANYAEAPLVKGLPASPGAATGAVVFDADDAVEQAKGKKVLLLREETKPEDIHGFFVAEGILTCRGGKTSHAAVVARGMGKPCVSGAEGIKVDVAKKIAKIGSLEVHEGDILTIDGSTGCVYKGEVPLEEPQVGSGYFGTILKWANEIKKIGVFANADLPSAAKKALEFGAEGIGLCRTERMFNAVERLPIVVKMILSNTLEERKKYLNELMPLQKQDFIGLLKTMNGLPVTVRLLDPPLHEFLPTLEELMREIFEMKLSGKTEGLAEKEVVLKKVKELMEVNPMIGHRGIRLGTTNPEIYEMQIRAFLEATAEVIKEGIKTHAEIMIPNVTEVNELINLRKNVLEPVHEEVEKKYGIKVPFMYGTMVECVRAALTADKIATEASFFSFGTNDLTQGTFSYSREDSENKFIPKYVELKILPANPFEILDRPGVGEVMRIAVTKGRQTRPELLVGICGEHGGEPSSIEWCHMIGLNYVSCSSYRIPVARIAAAQAQIRHPREN,seq_780d319576fb9972,87.0,1.9395192526186185,s^(-1),wildtype,SABIO, +fold1_WT_idx002888,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,2888,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,MQRVYAFEDGDGTNKKLLGGKGAGLCTMTKIGLPVPQGFVITTEMCKQFIANGNKMPEGLMEEVKKNMQLVEKKSGKVFGGEENPLLVSVRSGAAMSMPGMMDTILNLGLNDKTVVALAKLTNNERFAYDSYRRFVSLFGKIALNVDDEVYDKTLENKKVEKGVKLDTELDANDMKELAQVFIKKTEEFTKQPFPVDPYAQLEFAICAVFRSWMGKRAVDYRREFKITPEQADGTAVSVVSMVYGNMGNDSATGVCFTRDPGTGENMFFGEYLKNAQGEDVVAGIRTPQIISKMAEDADLPGCYEQLLDIRKKLEGYFHEVQDFEFTIERKKLYMLQTRNGKMNATATVRTGVDMVEEGLITKEQAIMRIAPQSVDQLLHKNMPANYAEAPLVKGLPASPGAATGAVVFDADDAVEQAKGKKVLLLREETKPEDIHGFFVAEGILTCRGGKTSHAAVVARGMGKPCVSGAEGIKVDVAKKIAKIGSLEVHEGDILTIDGSTGCVYKGEVPLEEPQVGSGYFGTILKWANEIKKIGVFANADLPSAAKKALEFGAEGIGLCRTERMFNAVERLPIVVKMILSNTLEERKKYLNELMPLQKQDFIGLLKTMNGLPVTVRLLDPPLHEFLPTLEELMREIFEMKLSGKTEGLAEKEVVLKKVKELMEVNPMIGHRGIRLGTTNPEIYEMQIRAFLEATAEVIKEGIKTHAEIMIPNVTEVNELINLRKNVLEPVHEEVEKKYGIKVPFMYGTMVECVRAALTADKIATEASFFSFGTNDLTQGTFSYSREDSENKFIPKYVELKILPANPFEILDRPGVGEVMRIAVTKGRQTRPELLVGICGEHGGEPSSIEWCHMIGLNYVSCSSYRIPVARIAAAQAQIRHPREN,seq_780d319576fb9972,53.0,1.7242758696007892,s^(-1),wildtype,SABIO, +fold1_WT_idx002889,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,2889,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",CC(=O)C(=O)[O-],MAASVSRAICVQKPGSKCTRDREATSFARRSVAAPRPPHAKAAGVIRSDSGAGRGQHCSPLRAVVDAAPIQTTKKRVFHFGKGKSEGNKTMKELLGGKGANLAEMASIGLSVPPGFTVSTEACQQYQDAGCALPAGLWAEIVDGLQWVEEYMGATLGDPQRPLLLSVRSGAAVSMPGMMDTVLNLGLNDEVAAGLAAKSGERFAYDSFRRFLDMFGNVVMDIPRSLFEEKLEHMKESKGLKNDTDLTASDLKELVGQYKEVYLSAKGEPFPSDPKKQLELAVLAVFNSWESPRAKKYRSINQITGLRGTAVNVQCMVFGNMGNTSGTGVLFTRNPNTGEKKLYGEFLVNAQGEDVVAGIRTPEDLDAMKNLMPQAYDELVENCNILESHYKEMQDIEFTVQENRLWMLQCRTGKRTGKSAVKIAVDMVNEGLVEPRSAIKMVEPGHLDQLLHPQFENPSAYKDQVIATGLPASPGAAVGQVVFTAEDAEAWHSQGKAAILVRAETSPEDVGGMHAAVGILTERGGMTSHAAVVARWWGKCCVSGCSGIRVNDAEKLVTIGSHVLREGEWLSLNGSTGEVILGKQPLSPPALSGDLGTFMAWVDDVRKLKVLANADTPDDALTARNNGAQGIGLCRTEHMFFASDERIKAVRQMIMAPTLELRQQALDRLLTYQRSDFEGIFRAMDGLPVTIRLLDHPSYEFLPEGNIEDIVSELCAETGANQEDALARIEKLSEVNPMLGFRGCRLGISYPELTEMQARAIFEAAIAMTNQGVQVFPEIMVPLVGTPQELGHQVTLIRQVAEKVFANVGKTIGYKVGTMIEIPRAALVADEIAEQAEFFSFGTNDLTQMTFGYSRDDVGKFIPVHLAQGILQHDPFEVLDQRGVGELVKFATERGRKARPNLKVGICGEHGGEPSSVAFFAKAGLDFVSCSPFRVPIARLAAAQVLV,seq_c2e552342caf47d0,43.66667,1.6401500740883512,s^(-1),wildtype,SABIO, +fold1_MD_idx002895,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2895,1.10.3.2,Klebsiella sp. 601,"2,6-dimethoxyphenol",N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MPSIKLNSGYDMPAVGFGCWKVDVDTCSEQIYRAIKTGYRLFDGAEDYANEKLVGAGVKKAIDEGIVKREDLFLTSKLWNNYHHPDNVEKALNRTLSDLQVDYVDLFLIHFPVTFKFVPLEEKYPPGFYCGKGDNFDYEDVPILETWKALEKLVKAGKIRSIGVSNFPGALLLDLLRGATIKPSVLQVEHHPYLQQPRLIEFAQSRGIAVTAYSSFGPQSFVELNQGRALNTSPLFENETIKAIAAKHGKSPAQVLLRWSSQRGIAIIPSGPTVPFLLENKDVNSFDLDEQDFADIAKLDINLRFNDPWDWDKIPIFV,seq_ddac800312f1a662,2.6,0.414973347970818,s^(-1),wildtype,SABIO, +fold1_WT_idx002899,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,2899,1.10.3.2,Streptomyces viridochromogenes,"2,6-dimethoxyphenol",O=C([O-])C(=O)CS,MVHQVLYRALVSTKWLAESIRSGKVGPSLRVLDASWYSPGTRQARKEYQERHVPGASFFDIEECRDTTSPYEMMLPSEAHFGDYVGNLGISNDTHVVVYDGDDLGSFYAPRVWWMFRVFGHRTVSVLNGGFRNWLKEGHPVTSEPSRPEPAVFKATLNRSLLKTYEQVLENLQSKRFQLVDSRAQGRYLGTQPEPDAVGLDSGHIRGSVNVPFMNFLTEDGFEKSPEELRAIFQDKKVDLSQPLIATCRKGVTACHIALAAYLCGKPDVAVYDGSWSEWFRRAPPETRVSQGKSGKA,seq_854e750431f5abbb,25.0,1.3979400086720377,s^(-1),wildtype,SABIO, +fold1_MD_idx002909,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2909,1.10.3.2,Thermus thermophilus,guaiacol,CC(C)CC(=O)C(=O)O,MARKIGIIGLGNVGAAVAHGLIAQGVADDYVFIDANEAKVKADQIDFQDAMANLEAHGNIVINDWAALADADVVISTLGNILQQDNPTGDRFAELKFTSSMVQSVGTNLKESGFHGVLVVISNPVDVITALFQHVTGFPAHKVIGTGTLLDTARMQRAVGEAFDLDPRSVSGYNLGEHGNSQFVAWSTVRVMGQPIVTLADAGDIDLAAIEEEARKGGFTVLNGKGYTSYGVATSAIRIAKAVMADAHAELVVSNRRDDMGMYLSYPAIIGRDGVLAETTLDLTTDEQEKLLQSRDYIQQRFDEIVDTL,seq_f4553a9e7414c3f6,920.0,2.963787827345555,s^(-1),wildtype,SABIO, +fold1_MD_idx002912,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2912,1.10.3.2,Thermobaculum terrenum,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",CC(C)CC(=O)C(=O)O,MARKIGIIGLGNVGAAVAHGLIAQGVADDYVFIDANEAKVKADQIDFQDAMANLEAHGNIVINDWAALADADVVISTLGNIKLQQDNTGDRFAELKFTSSMVQSVGTNLKESGFHGVLVVISNPVDVITALFQHVTGFPAHKVIGTGTLLDTARMQRAVGEAFDLDPRSVSGYNLGEHGNSQFVAWSTVRVMGQPIVTLADAGDIDLAAIEEEARKGGFTVLNGKGYTSYGVATSAIRIAKAVMADAHAELVVSNRRDDMGMYLSYPAIIGRDGVLAETTLDLTTDEQEKLLQSRDYIQQRFDEIVDTL,seq_1732fa86f8888ad7,490.0,2.690196080028514,s^(-1),wildtype,SABIO, +fold1_MD_idx002916,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2916,1.10.3.2,Trametes sp. C30,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",CC(=O)C(=O)[O-],MARKIGIIGLGNVGAAVAHGLIAQGVADDYVFIDANEAKVKADQIDFQDAMANLEAHGNIVINDWAALADADVVISTLGNILQQDNPTGDRFAELKFTSSMVQSVGTNLKESGFHGVLVVISNPVDVITALFQHVTGFPAHKVIGTGTLLDTARMQRAVGEAFDLDPRSVSGYNLGEHGNSQFVAWSTVRVMGQPIVTLADAGDIDLAAIEEEARKGGFTVLNGKGYTSYGVATSAIRIAKAVMADAHAELVVSNRRDDMGMYLSYPAIIGRDGVLAETTLDLTTDEQEKLLQSRDYIQQRFDEIVDTL,seq_f4553a9e7414c3f6,0.76,-0.11918640771920865,s^(-1),wildtype,SABIO, +fold1_WT_idx002917,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,2917,1.10.3.2,Meiothermus ruber,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",O=C([O-])C[C@H](O)C(=O)[O-],MTERIRNVALRSKVCPAETASELIKHGDVVGTSGFTGAGYPKEVPKALAQRMEAAHDRGEKYQISLITGASTGPQLDGELAKANGVYFRSPFNTDATMRNRINAGETEYFDNHLGQVAGRAVQGNYGKFNIALVEATAITEDGGIVPTSSVGNSQTFLNLAEKVIIEVNEWQNPMLEGIHDIWDGNVSGVPTRDIVPIVRADQRVGGPVLRVNPDKIAAIVRTNDRDRNAPFAAPDETAKAIAGYLLDFFGHEVKQNRLPPSLLPLQSGVGNVANAVLEGLKEGPFENLVGYSEVIQDGMLAMLDSGRMRIASASSFSLSPEAAEEINNRMDFFRSKIILRQQDVSNSPGIIRRLGCIAMNGMIEADIYGNVNSTRVMGSKMMNGIGGSGDFARSSYLSIFLSPSTAKGGKISAIVPMAAHVDHIMQDAQIFVTEQGLADLRGLSPVQRAREIISKCAHPDYRPMLQDYFDRALKNSFGKHTPHLLTEALSWHQRFIDTGTMLPS,seq_fa69f528b9ec9827,0.8,-0.09691001300805639,s^(-1),wildtype,SABIO, +fold1_MD_idx002919,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2919,1.10.3.2,Klebsiella pneumoniae,syringaldazine,O=C(O)C(=O)Cc1ccccc1,MARKIGIIGLGNVGAAVAHGLIAQGVADDYVFIDANEAKVKADQIDFQDAMANLEAHGNIVINDWAALADADVVISTLGNIKLQQDPTGDRFAELKFTSSMVQSVGTNLKESGFHGVLVVISNPVDVITALFQHVTGFPAHKVIGTGTLLDTARMQRAVGEAFDLDPRSVSGYNLGEHGNSQFVAWSTVRVMGQPIVTLADAGDIDLAAIEEEARKGGFTVLNGKGYTSYGVATSAIRIAKAVMADAHAELVVSNRRDDMGMYLSYPAIIGRDGVLAETTLDLTTDEQEKLLQSRDYIQQRFDEIVDTL,seq_ed041aa59a94e683,19000.0,4.278753600952829,s^(-1),wildtype,SABIO, +fold1_MD_idx002920,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2920,1.10.3.2,Klebsiella pneumoniae,"2,6-dimethoxyphenol",CCCCC(=O)C(=O)[O-],MARKIGIIGLGNVGAAVAHGLIAQGVADDYVFIDANEAKVKADQIDFQDAMANLEAHGNIVINDWAALADADVVISTLGNIKLQQDPTGDRFAELKFTSSMVQSVGTNLKESGFHGVLVVISNPVDVITALFQHVTGFPAHKVIGTGTLLDTARMQRAVGEAFDLDPRSVSGYNLGEHGNSQFVAWSTVRVMGQPIVTLADAGDIDLAAIEEEARKGGFTVLNGKGYTSYGVATSAIRIAKAVMADAHAELVVSNRRDDMGMYLSYPAIIGRDGVLAETTLDLTTDEQEKLLQSRDYIQQRFDEIVDTL,seq_ed041aa59a94e683,4400.0,3.6434526764861874,s^(-1),wildtype,SABIO, +fold1_MD_idx002922,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2922,1.10.3.2,Ochrobactrum sp. 531,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",CC(C)CC(=O)C(=O)O,MARKIGIIGLGNVGAAVAHGLIAQGVADDYVFIDANEAKVKADQIDFQDAMANLEAHGNIVINDWAALADADVVISTLGNIKLQQDPTGDRFAELKFTSSMVQSVGTNLKESGFHGVLVVISNPVDVITALFQHVTGFPAHKVIGTGTLLDTARMQRAVGEAFDLDPRSVSGYNLGEHGNSQFVAWSTVRVMGQPIVTLADAGDIDLAAIEEEARKGGFTVLNGKGYTSYGVATSAIRIAKAVMADAHAELVVSNRRDDMGMYLSYPAIIGRDGVLAETTLDLTTDEQEKLLQSRDYIQQRFDEIVDTL,seq_ed041aa59a94e683,15000.0,4.176091259055681,s^(-1),wildtype,SABIO, +fold1_MD_idx002925,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2925,1.10.3.2,Streptomyces sp. C1,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MQIGLVGLGRMGLNLALNMLDHGHEVIGYCIKRATVDKAAAQGVKGTCSLEEMVGKLVAPRLVWLMIPAGKAVDEVIEQLVPSLAPGDIIVDGGNSHYRDTLRRYKFLKARGIRFADSGTSGGVEGARHGACCMVGAEDEVFAYLEPLFKDITVPGGYLHTGPPGSGHYVKMVHNGIEYGMMQAIGEGMEVLASAPFKLDLKEVARVWRHGSVIRGWLMDLMENALAKDNTLDGIKDIAYSSGEGLWTVEEALRLKVPAPVITAALVMRYRSEQEESFATKVVAALRHEFGGHDVARK,seq_b6271a416986107f,6.0,0.7781512503836436,s^(-1),wildtype,SABIO, +fold1_WT_idx002926,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,2926,1.10.3.2,Ochrobactrum sp.,"2,6-dimethoxyphenol",CC(=O)Oc1ccc([N+](=O)[O-])cc1,MNNIWWQTKGQGNVHLVLLHGWGLNAEVWRCIDEELSSHFTLHLVDLPGFGRSRGFGALSLADMAEAVLQQAPDKAIWLGWSLGGLVASQIALTHPERVQALVTVASSPCFSARDEWPGIKPDVLAGFQQQLSDDFQRTVERFLALQTMGTETARQDARALKKTVLALPMPEVDVLNGGLEILKTVDLRQPLQNVSMPFLRLYGYLDGLVPRKVVPMLDKLWPHSESYIFAKAAHAPFISHPAEFCHLLVALKQRV,seq_24742c355838f0aa,18.5,1.2671717284030137,s^(-1),wildtype,SABIO, +fold1_MD_idx002926,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2926,1.10.3.2,Ochrobactrum sp.,"2,6-dimethoxyphenol",N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MQIGLVGLGRMGLNLALNMLDHGHEVIGYEIDRATVDKAAAQGVKGTCSLEEMVGKLVAPRLVWLMIPAGKAVDEVIEQLVPSLAPGDIIVDGGNSHYRDTLRRYKFLKARGIRFADSGTSGGVEGARHGACCMVGAEDEVFAYLEPLFKDITVPGGYLHTGPPGSGHYVKMVHNGIEYGMMQAIGEGMEVLASAPFKLDLKEVARVWRHGSVIRGWLMDLMENALAKDNTLDGIKDIAYSSGEGLWTVEEALRLKVPAPVITAALVMRYRSEQEESFATKVVAALRHEFGGHDVARK,seq_5d53a9bf1d838fd2,10.8,1.0334237554869496,s^(-1),wildtype,SABIO, +fold1_WT_idx002939,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,2939,1.10.3.2,Geobacillus sp. JS12,"2,6-dimethoxyphenol",CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC,MERAVRVESGVLVGVVCLLLACPATATGPEVAQPEVDTTLGRVRGRQVGVKGTDRLVNVFLGIPFAQPPLGPDRFSAPHPAQPWEGVRDASTAPPMCLQDVESMNSSRFVLNGKQQIFSVSEDCLVLNVYSPAEVPAGSGRPVMVWVHGGALITGAATSYDGSALAAYGDVVVVTVQYRLGVLGFFSTGDEHAPGNQGFLDVVAALRWVQENIAPFGGDLNCVTVFGGSAGGSIISGLVLSPVAAGLFHRAITQSGVITTPGIIDSHPWPLAQKIANTLACSSSSPAEMVQCLQQKEGEELVLSKKLKNTIYPLTVDGTVFPKSPKELLKEKPFHSVPFLMGVNNHEFSWLIPRGWGLLDTMEQMSREDMLAISTPVLTSLDVPPEMMPTVIDEYLGSNSDAQAKCQAFQEFMGDVFINVPTVSFSRYLRDSGSPVFFYEFQHRPSSFAKIKPAWVKADHGAEGAFVFGGPFLMDESSRLAFPEATEEEKQLSLTMMAQWTHFARTGDPNSKALPPWPQFNQAEQYLEINPVPRAGQKFREAWMQFWSETLPSKIQQWHQKQKNRKAQEDL,seq_7025c1ce0405846e,1.5e-05,-4.823908740944319,s^(-1),wildtype,SABIO, +fold1_WT_idx002942,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,2942,1.10.3.2,alpha proteobacterium Q-1,i-,CCC(=O)OCC(COC(=O)CC)OC(=O)CC,MLHLVCLALLCHVARGLPTQASHNAQPVINLGYARYQGVRLEAGVDEFLGMRYASPPIGDLRFRAPQDPPANQTLQSATEYGPICIGLDEEESPGDISEDCLFINVFKPSTATSQSKLPVWLFIQGGGYAENSNANYNGTQVIQASDDVIVFVTFNYRVGALGFLASEKVRQNGDLNAGLLDQRKALRWVKQYIEQFGGDPDHIVIHGVSAGAGSVAYHLSAYGGKDEGLFIGAIVESSFWPTQRTVSEMEFQFERFVNDTGCSSARDSLECLREQDIATIQKGNTGSPFPGGSSSPLPDWYFLPVTDGSLVPDELYNAFDAGNFIKVPVLVGDDTDEGSNFAYNASSSADVSRFFKNNYPNLTSQQLNEINQVYPRGKLLPRHAAYFGASSAAYGDATFTCPGNHVASSAARYLPNSVWNYRVNIIDESNIAGGIGVPHTFELPAIFGAGSTGTLSSDSSYLTYNAAIIPVTMHYFISFVQTLNPNTYRYATAPEWNTWGNGQRLRLQTNDTAMEAVPESSLQDCAFWKSLTVPMEV,seq_8468289add27326d,60.0,1.7781512503836436,s^(-1),wildtype,SABIO, +fold1_WT_idx002943,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,2943,1.10.3.2,Acinetobacter baumannii,guaiacol,CCC(=O)OCC(COC(=O)CC)OC(=O)CC,MVLKQRANYLGFLIVFFTAFLVEAVPIKRQSNSTVDSLPPLIPSRTSAPSSSPSTTDPEAPAMSRNGPLPSDVETKYGMALNATSYPDSVVQAMSIDGGIRAATSQEINELTYYTTLSANSYCRTVIPGATWDCIHCDATEDLKIIKTWSTLIYDTNAMVARGDSEKTIYIVFRGSSSIRNWIADLTFVPVSYPPVSGTKVHKGFLDSYGEVQNELVATVLDQFKQYPSYKVAVTGHSLGGATALLCALDLYQREEGLSSSNLFLYTQGQPRVGDPAFANYVVSTGIPYRRTVNERDIVPHLPPAAFGFLHAGEEYWITDNSPETVQVCTSDLETSDCSNSIVPFTSVLDHLSYFGINTGLCT,seq_3b59ea694a08e2ca,200.0,2.3010299956639813,s^(-1),wildtype,SABIO, +fold1_MD_idx002947,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2947,1.10.3.2,Stenotrophomonas maltophilia,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O,MKAIIVKPPNAGVQVKDVDEKKLDSYGKIKIRTIYNGICGVDREIVNGKLTLSTLPKGKDFLVLGHEAIGVVEESYHGFSQGDLVMPVNRRGCGICRNCLVGRPDFCETGEFGEAGIHKMDGFMREWWYDDPKYLVKIPKSIEDIGILAQPLADIEKSIEEILEVQKRVPVWTCDDGTLNCRKVLVVGTGPIGVLFTLLFRTYGLEVWMANRREPTEVEQTVIEETKTNYYNSSNGYDKLKDSVGKFDVIIDATGADVNILGNVIPLLGRNGVLGLFGFSTSGSVPLDYKTLQEIVHTNKTIIGLVNGQKPHFQQAVVHLASWKTLYPKAAKMLITKTVSINDEKELLKVLREKEHGEIKIRILWE,seq_21a482202d556ad9,6.0,0.7781512503836436,s^(-1),wildtype,SABIO, +fold1_MD_idx002948,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2948,1.10.3.2,Stenotrophomonas maltophilia,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O,MKAIIVKPPNAGVQVKDVDEKKLDSYGKIKIRTIYNGICGVDREIVNGKLTLSTLPKGKDFLVLGHEAIGVVEESYHGFSQGDLVMPVNRRGCGICRNCLVGRPDFCETGEFGEAGIHKMDGFMREWWYDDPKYLVKIPKSIEDIGILAQPLADIEKSIEEILEVQKRVPVWTCDDGTLNCRKVLVVGTGPIGVLFTLLFRTYGLEVWMANRREPTEVEQTVIEETKTNYYNSSNGYDKLKDSVGKFDVIIDATGADVNILGNVIPLLGRNGVLGLFGFSTSGSVPLDYKTLQEIVHTNKTIIGLVNGQKPHFQQAVVHLASWKTLYPKAAKMLITKTVSINDEKELLKVLREKEHGEIKIRILWE,seq_21a482202d556ad9,8.0,0.9030899869919435,s^(-1),wildtype,SABIO, +fold1_MD_idx002957,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2957,1.10.3.2,Pleurotus nebrodensis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",CC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MTKIALIGSGQIGAIVGELCLLENLGDLILYDVVPGIPQGKALDLKHFSTILGVNRNILGTNQIEDIKDADIIVITAGVQRKEGMTREDLIGVNGKIMKSVAESVKLHCSKAFVICVSNPLDIMVNVFHKFSNLPHEKICGMAGILDTSRYCSLIADKLKVSAEDVNAVILGGHGDLMVPLQRYTSVNGVPLSEFVKKNMISQNEIQEIIQKTGNMGAEIIKLAKASAAFAPAAAITKMIKSYLYNENNLFTCAVYLNGHYNCSNLFVGSTAKINNKGAHPVEFPLTKEEQDLYTESIASVQSNTQKAFDLIK,seq_88e52957f7d3e3de,10050.0,4.002166061756507,s^(-1),wildtype,SABIO, +fold1_WT_idx002967,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,2967,1.10.3.2,Bacillus subtilis,syringaldazine,O=C(O)Cc1ccccc1,MAKLIALTLLGMGLALFRNHQSSYQTRLNALREVQPVELPNCNLVKGIETGSEDLEILPNGLAFISSGLKYPGIKSFNPNSPGKILLMDLNEEDPTVLELGITGSKFDVSSFNPHGISTFTDEDNAMYLLVVNHPDAKSTVELFKFQEEEKSLLHLKTIRHKLLPNLNDIVAVGPEHFYGTNDHYFLDPYLQSWEMYLGLAWSYVVYYSPSEVRVVAEGFDFANGINISPDGKYVYIAELLAHKIHVYEKHANWTLTPLKSLDFNTLVDNISVDPETGDLWVGCHPNGMKIFFYDSENPPASEVLRIQNILTEEPKVTQVYAENGTVLQGSTVASVYKGKLLIGTVFHKALYCEL,seq_0883c4533ed35d21,854.0,2.931457870689005,s^(-1),wildtype,SABIO, +fold1_MD_idx002973,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,2973,1.10.3.2,unknown prokaryotic organism,dopamine,OC1OC[C@H](O)[C@H](O)[C@H]1O,MSDQVSLGVVGIGKIARDQHLPAIDAEPGFKLTACASRHAEVTGVRNYRDLRALLAAERELDAVSLCAPPQVRYAQARAALEAGKHVMLEKPPGATLGEVAVLEALARERGLTLFATWHSRCASAVEPAREWLATRAIRAVQVRWKEDVRRWHPGQQWIWEPGGLGVFDPGIGALSIVTRILPRELVLREATLIVPSDVQTPIAAELDCADTDGVPVRAEFDWRHGPVEQWEIAVDTADGVLAISRGGAQLSIAGEPVELGPEREYPALYAHFHALIARGESDVDVRPLRLVADAFLFGRRVQTDAFGR,seq_e9999bb7a3bf42cd,1.18,0.07188200730612537,s^(-1),wildtype,SABIO, +fold1_WT_idx002976,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,2976,1.10.5.1,Homo sapiens,menadione,CC(=O)SCC[N+](C)(C)C,MRPPQCLLHTPSLASPLLLLLLWLLGGGVGAEGREDAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPGGTGGNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLSDTPEALINAGDFHGLQVLVGVVKDEGSYFLVYGAPGFSKDNESLISRAEFLAGVRVGVPQVSDLAAEAVVLHYTDWLHPEDPARLREALSDVVGDHNVVCPVAQLAGRLAAQGARVYAYVFEHRASTLSWPLWMGVPHGYEIEFIFGIPLDPSRNYTAEEKIFAQRLMRYWANFARTGDPNEPRDPKAPQWPPYTAGAQQYVSLDLRPLEVRRGLRAQACAFWNRFLPKLLSATDTLDEAERQWKAEFHRWSSYMVHWKNQFDHYSKQDRCSDL,seq_ec9a48d45a2c4dc6,6166.667,3.7900504971587283,s^(-1),wildtype,SABIO, +fold1_WT_idx002990,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,2990,1.11.1.1,Enterococcus faecalis,"2-methyl-5-hydroxy-1,4-naphthoquinone",CCCC(=O)CC(O)=N[C@H]1CCOC1=O,MTVKKLYFVPAGRCMLDHSSVNSTLTPGELLDLPVWCYLLETEEGPILVDTGMPESAVNNEGLFNGTFVEGQVLPKMTEEDRIVNILKRVGYEPEDLLYIISSHLHFDHAGGNGAFINTPIIVQRAEYEAAQHSEEYLKECILPNLNYKIIEGDYEVVPGVQLLHTPGHTPGHQSLLIETEKSGPVLLTIDASYTKENFENEVPFAGFDSELALSSIKRLKEVVMKEKPIVFFGHDIEQERGCKVFPEYI,seq_63cd667940408236,22.68,1.355643050220869,s^(-1),wildtype,SABIO, +fold1_WT_idx002996,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,2996,1.11.1.10,Curvularia inaequalis,br-,CC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1,MTVTDIILIHGALNRGACYDAVVPLLEARGYRVHAPDLTGHTPGDGGHLSVVDMEHYTRPVADILARAEGQSILLGHSLGGASISWLAQHHPDKVAGLIYLTAVLTAPGITPETFVLPGEPNRGTPHALDLIQPVDEGRGLQADFSRLERLREVFMGDYPGEGMPPAEQFIQTQSTVPFGTPNPMEGRALEIPRLYIEALDDVVIPIAVQRQMQKEFPGPVAVVSLPASHAPYYSMPERLAEAIADFADAPAEYRQTATKAGPDRPAGADGGRADRADLP,seq_1fbcb688261834dd,2.53,0.40312052117581787,s^(-1),wildtype,SABIO, +fold1_WT_idx002998,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,2998,1.11.1.13,Phanerochaete chrysosporium,mn2+,CC(=O)Oc1ccc([N+](=O)[O-])cc1,MTVTDIILIHGALNRGACYDAVVPLLEARGYRVHAPDLTGHTPGDGGHLSVVDMEHYTRPVADILARAEGQSILLGHSLGGASISWLAQHHPDKVAGLIYLTAVLTAPGITPETFVLPGEPNRGTPHALDLIQPVDEGRGLQADFSRLERLREVFMGDYPGEGMPPAEQFIQTQSTVPFGTPNPMEGRALEIPRLYIEALDDVVIPIAVQRQMQKEFPGPVAVVSLPASHAPYYSMPERLAEAIADFADAPAEYRQTATKAGPDRPAGADGGRADRADLP,seq_1fbcb688261834dd,183.0,2.2624510897304293,s^(-1),wildtype,SABIO, +fold1_WT_idx003007,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3007,1.11.1.16,Pleurotus eryngii,h2o2,CCCCC/C=C\C/C=C\CCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MIRRCFQVAARLGHHRGLLEAPRILPRLNPASAFGSSTDSMFSRFLPEKTDLKDYALPNASWCSDMLSLYQEFLEKTKSSGWIKLPSFKSNRDHIRGLKLPSGLAVSSDKGDCRIFTRCIQVEGQGFEYVIFFQPTQKKSVCLFQPGSYLEGPPGFAHGGSLAAMMDETFSKTAFLAGEGLFTLSLNIRFKNLIPVDSLVVMDVELDKIEDQKLYMSCIAHSRDQQTVYAKSSGVFLQLQLEEESPQ,seq_545515dd2f4ec767,12.2,1.0863598306747482,s^(-1),wildtype,SABIO, +fold1_WT_idx003008,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3008,1.11.1.16,Pleurotus eryngii,reactive black 5,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MIRRCFQVAARLGHHRGLLEAPRILPRLNPASAFGSSTDSMFSRFLPEKTDLKDYALPNASWCSDMLSLYQEFLEKTKSSGWIKLPSFKSNRDHIRGLKLPSGLAVSSDKGDCRIFTRCIQVEGQGFEYVIFFQPTQKKSVCLFQPGSYLEGPPGFAHGGSLAAMMDETFSKTAFLAGEGLFTLSLNIRFKNLIPVDSLVVMDVELDKIEDQKLYMSCIAHSRDQQTVYAKSSGVFLQLQLEEESPQ,seq_545515dd2f4ec767,1.4,0.14612803567823798,s^(-1),wildtype,SABIO, +fold1_MD_idx003008,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,3008,1.11.1.16,Pleurotus eryngii,reactive black 5,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MNPLEFHRDNFPGNGKIEVIPKVPVNRETLSLAYTPGVAEPSKAIANGADPDEYTVIPNTVAVVTDGSAILGLGDIGPVAGMPVMEGKAVLFKALAGVDAFPILINTKDVDEIVRTVELISPGFGGINLEDISAPRCFEIEERLRERLDIPVFHDDQHGTAVVTLAGLINALKLVGKKFSEIKVAISGAGAAGIAIAKILHSVGVKEIVTVDRKGIIHEGREDLNPYRREVAEYNVHGIEGGLKEAMEGADVFIGVSAGGIVTPDMVRAMADDAIVFAMANPIPEIMPEEAKRAGARIVATGRSDFPNQINNVLGFPGIFRGALDVKAEDITPSMKLAAAEAIASVVSDDELGEDYIIPSPLHPDVFPKEARAVAEVAMKEGVAGRKVSGEWVEEHTRRLREFYSAFIEPLNEKRKTFSGRGSSP,seq_bf0cbeab05d33d92,3.37,0.5276299008713387,s^(-1),wildtype,SABIO, +fold1_MD_idx003023,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,3023,1.11.1.6,Bacillus altitudinis,h2o2,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSNKIKVEKPLVILHGDEMAQIAFERLLEQFVTSRLDINLLEVDLSAEKRFTTNGQVVLDAIDALIEHGVGIKNAGMTVNRSQLDELLAKYPDVKESELDKLATKSPNGAIRKGIGGNITREDIEFQNLTSVRPDWIDRDIEVDTMDSGGLDFSYSELSNATGVAKVMFVGSSGDPVELHRRTLKKGDPWMLANNSLEEVEAWAHRFFQRALDEKRDIYLGLKDTVVPGYDGVMRAAIEAIYERDYKEKVAAAGLKYHYELIDAQAARIVSNPPERALWGVPDNVSGMKLYKLVQQLKHYGLPERKANVSISRMSAGGGDQYGSYNTPAPEDGIIKVVVDGVEKHARMVKANDPILFMSNDRDAIKDWVKQVFKDASINKKEVYFGLKREFVNYDEVYSSIILEIRKELAALDTPPPSFMIMRPSRQLSKMICDPPRWGLYPAQNLDGDIFSDISAALGGSLATASSVIKSKDGTLLYEAPHGTAHRHYLRYLETDGKEAHFNSSALIFAVANALEEMARREENEALADYAQRLKAALIDTVAQGTITGDLKGKTLDPESENVVDMYGFLDAIEANLNAS,seq_d93e14fea52dacc3,55.1,1.7411515988517852,s^(-1),wildtype,SABIO, +fold1_WT_idx003023,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3023,1.11.1.6,Bacillus altitudinis,h2o2,CCC(O)C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MTSMTQSLREVIKAMTKARNFERVLGKITLVSAAPGKVICEMKVEEEHTNAIGTLHGGLTATLVDNISTMALLCTERGAPGVSVDMNITYMSPAKLGEDIVITAHVLKQGKTLAFTSVDLTNKATGKLIAQGRHTKHLGN,seq_d4f21d405ed344be,0.18,-0.744727494896694,s^(-1),wildtype,SABIO, +fold1_WT_idx003029,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3029,1.11.1.7,Armoracia rusticana,n-acetyl-l-tryptophanamide,CCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MHRTSNGSHATGGNLPDVASHYPVAYEQTLDGTVGFVIDEMTPERATASVEVTDTLRQRWGLVHGGAYCALAEMLATEATVAVVHEKGMMAVGQSNHTSFFRPVKEGHVRAEAVRIHAGSTTWFWDVSLRDDAGRLCAVSSMSIAVRPRRD,seq_f02dff3b90bc2964,0.026,-1.585026652029182,s^(-1),wildtype,SABIO, +fold1_MD_idx003032,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,3032,1.11.1.7,Armoracia rusticana,h2o2,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MAQKSTIIYTKTDEAPALATSSLLPIVQAYVKNAGITMETRDISLAARIIAQFPERLTGDQKISDALSELGEMVLTPEANIIKLPNISASVPQIKATVAELQAKGYDLPDYPEDPSNDEEKAIKAKFDIAKGSAVNPVLREGNSDRRAPKAVKNYAKNHPHSMGEWKSDSKSHVSSMTSGDFYGSERSVEIEEATNYRIFFTDDAGNKTLLKDKAPLQIGEIIDAAVMNKKALQAFLAEQIEDAKAKDVLFSVHLKATMMKVSDPVIFGHVVKVFFKEIFDKYGDLLSELGVDPNQGLGDLYTKIQNLPEDKQAEIKADIEAVYARRPALAMVNSDKGITNLHVPSDVIVDASMPAAIRSSGGMWGPDGKLKDMKAIIPDRSYSGVYQETIEFCQKHGAFDPSKMGSVSNVGLMAQKAEEYGSHDKTFEMTGTGKVQVIDDNNNVLIEQPVEEGDIFRMCQVKDAPVQDWIKLAVNRAKATGDPAVFWLDEKRAHDSQLINKVNKYLKDYDTDGLELLIKAPVEATRFSLERIREGKDTISVTGNVLRDYLTDLFPILEVGTSAKMLSIVPLMSGGGLFETGAGGSAPKLVQQFVSEGHLDWDSLGEFLALAVSLEHLGSTFDNPKALVLAETLDKATELVLENGRSPSRKVNEIDNRGSHFYLAMYWAQALADQEKDSELKAIFEPVAKALMENEERIANELLEAQGKAMDIKGYYAPDEELKSQAMRPSATLNGIIDSI,seq_fbd1696e20b26781,53.1,1.725094521081469,s^(-1),wildtype,SABIO, +fold1_MD_idx003040,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,3040,1.11.1.7,Armoracia rusticana,h2o2,O=C(O)CC(C(=O)O)C(O)C(=O)O,MAGYLRVVRSLCRASGSRPAWAPAALTAPTSQEQPRRHYADKRIKVAKPVVEMDGDEMTRIIWQFIKEKLILPHVDIQLKYFDLGLPNRDQTDDQVTIDSALATQKYSVAVKCATITPDEARVEEFKLKKMWKSPNGTIRNILGGTVFREPIICKNIPRLVPGWTKPITIGRHAHGDQYKATDFVADRAGTFKMVFTPKDGSGVKEWEVYNFPAGGVGMGMYNTDESISGFAHSCFQYAIQKKWPLYMSTKNTILKAYDGRFKDIFQEIFDKHYKTDFDKNKIWYEHRLIDDMVAQVLKSSGGFVWACKNYDGDVQSDILAQGFGSLGLMTSVLVCPDGKTIEAEAAHGTVTRHYREHQKGRPTSTNPIASIFAWTRGLEHRGKLDGNQDLIRFAQMLEKVCVETVESGAMTQDLAGCIHGLSNVKLNEHFLNTTDFLDTIKSNLDRALGRQ,seq_a02b7737f2bdc59c,4.9,0.6901960800285137,s^(-1),wildtype,SABIO, +fold1_WT_idx003043,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3043,1.11.1.7,Armoracia rusticana,h2o2,C[C@@H](O)C(=O)SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O,MVLGRGSLCLRSLSALGATCARRGLGQALLGLSLCHSDFRKNLTVQQDIMKVELLPALTDNYMYLIIDEDTQEAAIVDPVQPQKVIEAAKKHHVKLTTVLTTHHHWDHAGGNEKLVKLEPGLKVYGGDDRIGALTHKVTHLSTLQVGSLSVKCLSTPCHTSGHICYFVSKPGSSEPSAVFTGDTLFVAGCGKFYEGTADEMYKALLEVLGRLPPDTKVYCGHEYTVNNLKFARHVEPGNAAIQEKLAWAKEKYAIGEPTVPSTLAEEFTYNPFMRVKEKTVQQHAGETDPVTTMRAIRREKDQFKVPRD,seq_48c5e028e4139ee3,450.0,2.6532125137753435,s^(-1),wildtype,SABIO, +fold1_MD_idx003047,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,3047,1.11.1.7,Armoracia rusticana,h2o2,O=C(O)CC(C(=O)O)C(O)C(=O)O,MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGRHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYLGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL,seq_93062d7ccc8e3495,7.0,0.8450980400142568,s^(-1),wildtype,SABIO, +fold1_MD_idx003058,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,3058,1.11.1.7,Armoracia rusticana,h2o2,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MQIGLVGLGRMGLNLALNMLDHGHEVIGYEIDRATVDKAAAQGVKGTCSLEEMVGKLVAPRLVWLMIPAGKAVDEVIEQLVPSLAPGDIIVDGGNSHYRDTLRRYKFLKARGIRFADSGTSGGVEGARHGACCMVGAEDEVFAYLEPLFKDITVPGGYLHTGPPGSGHYVKMVHNGIEYGMMQAIGEGMEVLASAPFKLDLKEVARVWRHGSVIRGWLMDLMENALAKDNTLDGIKDIAYSSGEGLWTVEEALRLKVPAPVITAALVMRYRSEQEESFATKVVAALRHEFGGHDVARK,seq_5d53a9bf1d838fd2,3.1,0.4913616938342727,s^(-1),wildtype,SABIO, +fold1_WT_idx003067,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3067,1.11.1.7,Armoracia rusticana,h2o2,O=P(O)(O)OC(CO)CO,MRKITQAISAVCLLFALNSSAVALASSPSPLNPGTNVARLAEQAPIHWVSVAQIENSLAGRPPMAVGFDIDDTVLFSSPGFWRGKKTFSPESEDYLKNPVFWEKMNNGWDEFSIPKEVARQLIDMHVRRGDAIFFVTGRSPTKTETVSKTLADNFHIPATNMNPVIFAGDKPGQNTKSQWLQDKNIRIFYGDSDNDITAARDVGARGIRILRASNSTYKPLPQAGAFGEEVIVNSEY,seq_54c73ec00f0b1cd3,2.9,0.4623979978989561,s^(-1),wildtype,SABIO, +fold1_MD_idx003077,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,3077,1.11.1.7,Armoracia rusticana,h2o2,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MYKDLEGKVVVITGSSTGLGKSMAIRFATEKAKVVVNYRSKEDEANSVLEEIKKVGGEAIAVKGDVTVESDIINLVQSAIKEFGKLDVMINNAGLENPVPSHEMSLSDWNKVIDTNLTGAFLGSREAIKYFVENDIKGTVINMSSVHEKIPWPLFVHYAASKGGMRLMTKTLALEYAPKGIRVNNIGPGAINTPINAEKFADPEQRADVESMIPMGYIGEPEEIAAVAAWLASSEASYVTGITLFADGGMTLYPSFQAGRG,seq_ab65f546faca1281,112.0,2.0492180226701815,s^(-1),wildtype,SABIO, +fold1_MD_idx003078,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,3078,1.11.1.7,Armoracia rusticana,h2o2,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MYKDLEGKVVVITGSSTGLGKSMAIRFATEKAKVVVNYRSKEDEANSVLEEIKKVGGEAIAVKGDVTVESDIINLVQSAIKEFGKLDVMINNAGLENPVPSHEMSLSDWNKVIDTNLTGAFLGSREAIKYFVENDIRGTVINMSSVHEKIPWPLFVHYAASKGGMRLMTKTLALEYAPKGIRVNNIGPGAINTPINAEKFADPEQRADVESMIPMGYIGEPEEIAAVAAWLASSEASYVTGITLFADGGMTLYPSFQAGRG,seq_cf1b69b7bff9bcee,119.0,2.0755469613925306,s^(-1),wildtype,SABIO, +fold1_WT_idx003081,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3081,1.11.1.7,Armoracia rusticana,h2o2,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MGVVEGLLALALVLSACVMCNGGSSSPFIRKVEKTVDMPLDSDVFAVPPGYNAPQQVHITQGDLVGKAVIVSWVTVDEPGSSEVHYWSENSDKKKIAEGKLVTYRFFNYSSGFIHHTTIRNLEYKTKYYYEVGLGNTTRQFWFVTPPEIGPDVPYTFGLIGDLGQSFDSNKTLSHYELNPRKGQTVLFVGDLSYADNYPNHDNIRWDSWGRFTERSVAYQPWIWTAGNHENHFAPEIGETVPFKPYTHRYHVPYKASQSTSPFWYSIKRASAHIIVLASYSAYGKYTPQYKWLEKELPKVNRTETPWLIVLMHSPWYNSYNYHYMEGETMRVMYEPWFVQYKVDVVFAGHVHAYERSERVSNVAYNIVNGLCAPVNDKSAPVYITIGDGGTLEGLATNMTEPQPKYSAFREASFGHAIFDITNRTHAHYSWHRNQDGVAVEADSLWSFNRYWHPVDDSTAHVSH,seq_9de3bfbddbb1a1c0,100.0,2.0,s^(-1),wildtype,SABIO, +fold1_MD_idx003081,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,3081,1.11.1.7,Armoracia rusticana,h2o2,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MYKDLEGKVVVITGSSTGLGKSMAIRFATEKAKVVVNYRSKEDEANSVLEEIKKVGGEAIAVKGDVTVESDVINLVQSAIKEFGKLDVMINNAGLENPVPSHEMSLSDWNKVIDTNLTGAFLGSREAIKYFVENDIKGTVINMSSVHEKIPWPLFVHYAASKGGMKLMTKTLALEYAPKGIRVNNIGPGAINTPINAEKFADPEQRADVESMIPMGYIGEPEEIAAVAAWLASSEASYVTGITLFADGGMTLYPSFQAGRG,seq_d586b061ffaaadc2,82.6,1.9169800473203822,s^(-1),wildtype,SABIO, +fold1_MD_idx003084,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,3084,1.11.1.7,Armoracia rusticana,h2o2,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MYKDLEGKVVVITGSSTGLGKSMAIRFATEKAKVVVNYRSKEDEANSVLEEIKKVGGEAIAVKGDVTVESDVINLVQSAIKEFGKLDVMINNAGLENPVPSHEMSLSDWNKVIDTNLTGAFLGSREAIKYFVENDIRGTVINMSSVHEKIPWPLFVHYAASKGGMRLMTKTLALEYAPKGIRVNNIGPGAINTPINAEKFADPEQRADVESMIPMGYIGEPEEIAAVAAWLASSEASYVTGITLFADGGMTLYPSFQAGRG,seq_ac8fa69df52f6db7,82.4,1.9159272116971158,s^(-1),wildtype,SABIO, +fold1_MD_idx003085,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,3085,1.11.1.7,Armoracia rusticana,h2o2,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MAEQVALSRTQVCGILREELFQGDAFHQSDTHIFIIMGASGDLAKKKIYPTIWWLFRDGLLPENTFIVGYARSRLTVADIRKQSEPFFKATPEEKLKLEDFFARNSYVAGQYDDAASYQRLNSHMNALHLGSQANRLFYLALPPTVYEAVTKNIHESCMSQISWNRIIVEKPFGRDLQSSDRLSNHISSLFREDQIYRIDHYLGKEMVQNLMVLRFANRIFGPIWNRDNIACVILTFKEPFGTEGRGGYFDEFGIIRDVMQNHLLQMLCLVAMEKPASTNSDDVRDEKVKVLKCISEVQANNVVLGQYVGNPDGEGEATKGYLDDPTVPRGSTTATFAAVVLYVENERWDGVPFILRCGKALNERKAEVRLQFHDVAGDIFHQQCKRNELVIRVQPNEAVYTKMMTKKPGMFFNPEESELDLTYGNRYKNVKLPDAYERLILDVFCGSQMHFVRSDELREAWRIFTPLLHQIELEKPKPIPYIYGSRGPTEADELMKRVGFQYEGTYKWVNPHKL,seq_daa7bcc292f3ea21,207.0,2.315970345456918,s^(-1),wildtype,SABIO, +fold1_WT_idx003089,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3089,1.11.1.7,Armoracia rusticana,h2o2,[Mg+2],METSMACCSRSIVLPRVSPQHSSALVPSSINLKSLKSSSLFGESLRMTTKSSVRVNKAKNSSLVTKCELGDSLEEFLAKATTDKGLIRLMMCMGEALRTIGFKVRTASCGGTQCVNTFGDEQLAIDVLADKLLFEALNYSHFCKYACSEELPELQDMGGPVDGGFSVAFDPLDGSSIVDTNFSVGTIFGVWPGDKLTGVTGRDQVAAAMGIYGPRTTYVLALKDYPGTHEFLLLDEGKWQHVKETTEINEGKLFCPGNLRATSDNADYAKLIQYYIKEKYTLRYTGGMVPDVNQIIVKEKGIFTNVISPTAKAKLRLLFEVAPLGFLIEKAGGHSSEGTKSVLDIEVKNLDDRTQVAYGSLNEIIRFEKTLYGSSRLEEPVPVGAAA,seq_03fcdf176f26af41,21.0,1.3222192947339193,s^(-1),wildtype,SABIO, +fold1_MD_idx003093,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,3093,1.11.1.7,Armoracia rusticana,h2o2,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSGSENRCRFQKEVDKFFDTLRERTLRDHPQELCEYLMENAKKVAAELRGEVCERIPDAVSPELRSRALTIVVLGASGDLAKAKTFPALFQLYCNGMLPRDVNILGYARSTMEDVEKWKKDTLAGFFTRLDERGCHVGNFLRRISYMTGSYDRDEDFARLNERILRMEEAFQGPEKGGNRLFYLALPPSVFVGVCRGLSKGAMQKPELGWVRLIVEKPFGRDTETSEQLSNQLKPLFNERQVFRIDHYLGKEMVQNIIVTRFANRVFSALWNSNSIACVQITFKEKIGTAGRGGYFDSIGIIRDVIQNHLTQILSLLTMEKPRSLSAEDIRDEKVQVLRQVVPANPAECVLGQYTASADGSTPGYLDDPSVPKGSHCPTFAVLRLHVNNDRWHGVPFIIRAGKALEERLLDIRIQFKDEIRPFGESTQRNELVIRAQPSEAMYLKLTAKTPGLLNDTHQTELDLTYERRYDVTLPDAYESLIHEALLGNSTNFVRVDELDAAWRIYTPLLHAIDRGEVKVLPYAAGSCGPEEAQEFIRISGYKTTNGNAYKCSNA,seq_7e4805cdd30f5c5a,3.0,0.47712125471966244,s^(-1),wildtype,SABIO, +fold1_MD_idx003094,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,3094,1.11.1.7,Armoracia rusticana,h2o2,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MSGSENRCRFQKEVDKFFDTLRERTLRDHPQELCEYLMENAKKVAAELRGEVCERIPDAVSPELRSRALTIVVLGASGDLAKKATFPALFQLYCNGMLPRDVNILGYARSTMEDVEKWKKDTLAGFFTRLDERGCHVGNFLRRISYMTGSYDRDEDFARLNERILRMEEAFQGPEKGGNRLFYLALPPSVFVGVCRGLSKGAMQKPELGWVRLIVEKPFGRDTETSEQLSNQLKPLFNERQVFRIDHYLGKEMVQNIIVTRFANRVFSALWNSNSIACVQITFKEKIGTAGRGGYFDSIGIIRDVIQNHLTQILSLLTMEKPRSLSAEDIRDEKVQVLRQVVPANPAECVLGQYTASADGSTPGYLDDPSVPKGSHCPTFAVLRLHVNNDRWHGVPFIIRAGKALEERLLDIRIQFKDEIRPFGESTQRNELVIRAQPSEAMYLKLTAKTPGLLNDTHQTELDLTYERRYDVTLPDAYESLIHEALLGNSTNFVRVDELDAAWRIYTPLLHAIDRGEVKVLPYAAGSCGPEEAQEFIRISGYKTTNGNAYKCSNA,seq_b08bf2a2a583bc9f,24.6,1.390935107103379,s^(-1),wildtype,SABIO, +fold1_MD_idx003096,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,3096,1.11.1.7,Armoracia rusticana,h2o2,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MAEQVALSRTQVCGILREELFQGDAFHQSDTHIFIIMGASGDLAKKKIYPTIWWLFRDGLLPENTFIVGYARSRLTVADIRKQSEPFFKATPEEKLKLEDFFARNSYVAGQYDDAASYQRLNSHMNALHLGSQANRLFYLALPPTVYEAVTKNIHESCMSQIGWNRIIVEKPFGRDLQSSDRLSNHISSLFREDQIYRIDHYLGKEMVQNLMVLRFANRIFGPIWNRDNIACVILTFKEPFGTEGRGGYFDEFGIIRDVMQNHLLQMLCLVAMEKPASTNSDDVRDEKVKVLKCISEVQANNVVLGQYVGNPDGEGEATKGYLDDPTVPRGSTTATFAAVVLYVENERWDGVPFILRCGKALNERKAEVRLQFHDVAGDIFHQQCKRNELVIGVQPNEAVYTKMMTKKPGMFFNPEESELDLTYGNRYKNVKLPDAYERLILDVFCGSQMHFVRSDELREAWRIFTPLLHQIELEKPKPIPYIYGSRGPTEADELMKRVGFQYEGTYKWVNPHKL,seq_9110c47f645ab58b,232.0,2.3654879848909,s^(-1),wildtype,SABIO, +fold1_MD_idx003101,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,3101,1.11.1.7,Armoracia rusticana,h2o2,C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,MSIIVISGCATGIGAATRKVLEAAGHQIVGIDIRDAEVIADLSTAEGRKQAIADVLAKCSKGMDGLVLCAGLGPQTKVLGNVVSVNYFGATELMDAFLPALKKGHQPAAVVISAVASAHLAFDKNPLALALEAGEEAKARAIVEHAGEQGGNLAYAGSKNALTVAVRKRAAAWGEAGVRLNTIAPGATETPLLQAGLQDPRYGESIAKFVPPMGRRAEPSEMASVIAFLMSPAASYVHGAQIVIDGGIDAVMRPTQF,seq_fdab318f00480171,0.12,-0.9208187539523752,s^(-1),wildtype,SABIO, +fold1_WT_idx003105,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3105,1.11.1.7,Armoracia rusticana,h2o2,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O,MRILLSNDDGVHAPGIQTLAKALREFADVQVVAPDRNRSGASNSLTLESSLRTFTFENGDIAVQMGTPTDCVYLGVNALMRPRPDIVVSGINAGPNLGDDVIYSGTVAAAMEGRHLGFPALAVSLDGHKHYDTAAAVTCSILRALCKEPLRTGRILNINVPDLPLDQIKGIRVTRCGTRHPADQVIPQQDPRGNTLYWIGPPGGKCDAGPGTDFAAVDEGYVSITPLHVDLTAHSAQDVVSDWLNSVGVGTQW,seq_a9db09c3328f259c,9.84,0.9929950984313415,s^(-1),wildtype,SABIO, +fold1_MD_idx003121,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,3121,1.11.1.7,Armoracia rusticana,h2o2,OCC(O)CO,MTKIITSPSKFIQGPDELSRLSAYTERLGKKAFIIADDFVTGLVGKTVEESYAGKETGYQMALFGGECSKPEIERLCEMSKSEEADVVVGIGGGKTLDTAKAVGYYNNIPVIVAPTIASTDAPTSALSVIYKENGEFEEYLMLPLNPTFVIMDTKVIASAPARLLVSGMGDALATYFEARATKRANKTTMAGGRVTEAAIALAKLCYDTQILEGLKAKLAAEKHLVTEAVEKIIEANTYLSGIGSESGGLAAAHAIHNGLTVLEETHHMYHGEKVAFGTLAQLILEDAPKAEIEEVVSFCLSVGLPVTLGDLGVKELNEEKLRKVAELSCAEGETIYNMPFEVTPDLVYAAIVTADSVGRYYKEKWA,seq_4ebe7ff750924168,42.5,1.6283889300503116,s^(-1),wildtype,SABIO, +fold1_MD_idx003123,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,3123,1.11.1.7,Armoracia rusticana,h2o2,C[C@@H](O)CO,MTKIITSPSKFIQGPDELSRLSAYTERLGKKAFIIADDFVTGLVGKTVEESYAGKETGYQMALFGGECSKPEIERLCEMSKSEEADVVVGIGGGKTLDTAKAVGYYNNIPVIVAPTIASTNAPTSALSVIYKENGEFEEYLMLPLNPTFVIMDTKVIASAPARLLVSGMGDALATYFEARATKRANKTTMAGGRVTEAAIALAKLCYDTQILEGLKAKLAAEKHLVTEAVEKIIEANTYLSGIGFESGGLAAAHAIHNGLTVLEETHHMYHGEKVAFGTLAQLILEDAPKAEIEEVVSFCLSVGLPVTLGDLGVKELNEEKLRKVAELSCAEGETIYNMPFEVTPDLVYAAIVTADSVGRYYKEKWA,seq_806f5119f8d71a09,29.0,1.462397997898956,s^(-1),wildtype,SABIO, +fold1_WT_idx003125,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3125,1.11.1.7,Armoracia rusticana,h2o2,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,MAAPPQPVTHLIFDMDGLLLDTERLYSVVFQEICNRYDKKYSWDVKSLVMGKKALEAAQIIIDVLQLPMSKEELVEESQTKLKEVFPTAALMPGAEKLIIHLRKHGIPFALATSSGSASFDMKTSRHKEFFSLFSHIVLGDDPEVQHGKPDPDIFLACAKRFSPPPAMEKCLVFEDAPNGVEAALAAGMQVVMVPDGNLSRDLTTKATLVLNSLQDFQPELFGLPSYE,seq_9f2f6106ed6829ce,0.41,-0.38721614328026455,s^(-1),wildtype,SABIO, +fold1_WT_idx003138,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3138,1.11.1.7,Armoracia rusticana,h2o2,Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O,MDGNAPEPRYWEKMRLVAEVLKAVEGPIYIATHVDPDGDAIGSSLGLYRALKALGKEAYWVADPPRFLRFLPKEEEYSDPVEKLPPGATLVALDSAEPSRVVGVPVEGFVINIDHHGTNPRFGHLHVVDPSKAATAQMVKDLIDLLGVEWTAEIATPVLTGILTDTGNFRFANTTPEVLRVAAELLGYGVKLAELTDRLQFRPPSYFRLMGQVLSTVAFHFGGLLVTAHLPEDAGAEEDSDDFVGLIRYVEGSVVSVFLRKREEGVKVSIRSRGGVSAQNIALKLGGGGHVPAAGATLKGLDLDQAYERVLEAVREELTRAGYL,seq_3beab89f08130897,0.0035,-2.4559319556497243,s^(-1),wildtype,SABIO, +fold1_WT_idx003140,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3140,1.11.1.7,Armoracia rusticana,h2o2,[Zn+2],MKKKVLALAAAITVVAPLQSVAFAHENDGGSKIKIVHRWSAEDKHKEGVNSHLWIVNRAIDIMSRNTTLVKQDRVAQLNEWRTELENGIYAADYENPYYDNSTFASHFYDPDNGKTYIPFAKQAKETGAKYFKLAGESYKNKDMKQAFFYLGLSLHYLGDVNQPMHAANFTNLSYPQGFHSKYENFVDTIKDNYKVTDGNGYWNWKGTNPEEWIHGAAVVAKQDYSGIVNDNTKDWFVKAAVSQEYADKWRAEVTPMTGKRLMDAQRVTAGYIQLWFDTYGDR,seq_b453ed87078f7e19,540.0,2.7323937598229686,s^(-1),wildtype,SABIO, +fold1_MD_idx003141,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,3141,1.11.1.7,Armoracia rusticana,h2o2,OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,MKLNKQNLTQLAPEVKLPAYTLADTRQGIAHIGVGGFHRAHQAYYTDALMNTGEGLDWSICGVGLRSEDRKARDDLAGQDYLFTLYELGDTDDTEVRVIGSISDMLLAEDSAQALIDKLASPEIRIVSLTITEGGYCIDDSNGEFMAHLPQIQHDLAHPSSPKTVFGFICAALTQRRAAGIPAFTVMSCDNLPHNGAVTRKALLAFAALHNAELHDWIKAHVSFPNAMVDRITPMTSTAHRLQLHDEHGIDDAWPVVCEPFVQWVLEDKFVNGRPAWEKVGVQFTDDVTPYEEMKIGLLNGSHLALTYLGFLKGYRFVHETMNDPLFVAYMRAYMDLDVTPNLAPVPGIDLTDYKQTLVDRFSNQAIADQLERVCSDGSSAFPKFTVPTINRLIADGRETERAALVVAAWALYLKGVDENGVSYTIPDPRAEFCQGLVSDDALISQRLLAVEEIFGTAIPNSPEFVAAFERCYGSLRDNGVTTTLKHLLKKPV,seq_eec5e3b94d97f041,0.19,-0.721246399047171,s^(-1),wildtype,SABIO, +fold1_WT_idx003150,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3150,1.11.1.7,Armoracia rusticana,h2o2,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](OP(=O)(O)OP(=O)(O)O)[C@H]3O)c2[nH]1,MTAQRSTTNPVLEPLVAVHREIYPKADLSILQRAYEVADQRHASQLRQSGDPYITHPLAVANILAELGMDTTTLVAALLHDTVEDTGYTLEALTEEFGEEVGHLVDGVTKLDRVVLGSAAEGETIRKMITAMARDPRVLVIKVADRLHNMRTMRFLPPEKQARKARETLEVIAPLAHRLGMASVKWELEDLSFAILHPKKYEEIVRLVAGRAPSRDTYLAKVRAEIVNTLTASKIKATVEGRPKHYWSIYQKMIVKGRDFDDIHDLVGVRILCDEIRDCYAAVGVVHSLWQPMAGRFKDYIAQPRYGVYQSLHTTVVGPEGKPLEVQIRTRDMHRTAEYGIAAHWRYKEAKGRNGVLHPHAAAEIDDMAWMRQLLDWQREAADPGEFLESLRYDLAVQEIFVFTPKGDVITLPTGSTPVDFAYAVHTEVGHRCIGARVNGRLVALERKLENGEVVEVFTSKAPNAGPSRDWQQFVVSPRAKTKIRQWFAKERREEALETGKDAMAREVRRGGLPLQRLVNGESMAAVARELHYADVSALYTAIGEGHVSAKHVVQRLLAELGGIDQAEEELAERSTPATMPRRPRSTDDVGVSVPGAPGVLTKLAKCCTPVPGDVIMGFVTRGGGVSVHRTDCTNAASLQQQAERIIEVLWAPSPSSVFLVAIQVEALDRHRLLSDVTRALADEKVNILSASVTTSGDRVAISRFTFEMGDPKHLGHLLNAVRNVEGVYDVYRVTSAA,seq_698759fff22a63e8,2.91,0.4638929889859073,s^(-1),wildtype,SABIO, +fold1_MD_idx003154,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,3154,1.11.1.7,Armoracia rusticana,h2o2,OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,MKLNKQNLTQLAPEVKLPAYTLADTRQGIAHIGVGGFHRAHQAYYTDALMNTGEGLDWSICGVGLRSEDRKARDDLAGQDYLFTLYELGDTDDTEVRVIGSISDMLLAEDSAQALIDKLASPEIRIVSLTITEGGYCIDDSNGEFMAHLPQIQHDLAHPSSPKTVFGFICAALTQRRAAGIPAFTVMSCDNLPHNGAVTRKALLAFAALHNAELHDWIKAHVSFPNAMVDRITPMTSTAHRLQLHDEHGIDDAWPVVCEPFVQWVLEDKFVNGRPAWEKVGVQFTDDVTPYEEMKIGLLDGSHLALTYLGFLKGYRFVHETMNDPLFVAYMRAYMDLDVTPNLAPVPGIDLTDYKQTLVDRFSNQAIADQLERVCSDGSSKFPKFTVPTINRLIADGRETERAALVVAAWALYLKGVDENGVSYTIPDPRAEFCQGLVSDDALISQRLLAVEEIFGTAIPNSPEFVAAFERCYGSLRDNGVTTTLKHLLKKPV,seq_0acd0ea151283c47,0.0015,-2.8239087409443187,s^(-1),wildtype,SABIO, +fold1_MD_idx003160,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,3160,1.11.1.7,Armoracia rusticana,h2o2,OC[C@@H](O)C(O)[C@H](O)CO,MKLNKQNLTQLAPEVKLPAYTLADTRQGIAHIGVGGFHRAHQAYYTDALMNTGEGLDWSICGVGLRSEDRKARDDLAGQDYLFTLYELGDTDDTEVRVIGSISDMLLAEDSAQALIDKLASPEIRIVSLTITEGGYCIDDSNGEFMAHLPQIQHDLAHPSSPKTVFGFICAALTQRRAAGIPAFTVMSCDNLPHNGAVTRKALLAFAALHNAELHDWIKAHVSFPNAMVDRITPMTSTAHRLQLHDEHGIDDAWPVVCEPFVQWVLEDKFVNGRPAWEKVGVQFTDDVTPYEEMKIGLLNGSHLALTYLGFLKGYRFVHETMNDPLFVAYMRAYMDLDVTPNLAPVPGIDLTDYKQTLVDRFSNQAIADQLEAVCSDGSSKFPKFTVPTINRLIADGRETERAALVVAAWALYLKGVDENGVSYTIPDPRAEFCQGLVSDDALISQRLLAVEEIFGTAIPNSPEFVAAFERCYGSLRDNGVTTTLKHLLKKPV,seq_a0c40e236b97fc4b,0.034,-1.4685210829577449,s^(-1),wildtype,SABIO, +fold1_MD_idx003165,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,3165,1.11.1.7,Armoracia rusticana,h2o2,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MKLNKQNLTQLAPEVKLPAYTLADTRQGIAHIGVGGFHRAHQAYYTDALMNTGEGLDWSICGVGLRSEDRKARDDLAGQDYLFTLYELGDTDDTEVRVIGSISDMLLAEDSAQALIDKLASPEIRIVSLTITEGGYCIDDSNGEFMAHLPQIQHDLAHPSSPKTVFGFICAALTQRRAAGIPAFTVMSCDALPHNGAVTRKALLAFAALHNAELHDWIKAHVSFPNAMVDRITPMTSTAHRLQLHDEHGIDDAWPVVCEPFVQWVLEDKFVNGRPAWEKVGVQFTDDVTPYEEMKIGLLAGSHLALTYLGFLKGYRFVHETMNDPLFVAYMRAYMDLDVTPNLAPVPGIDLTDYKQTLVDRFSNQAIADQLERVCSDGSSKFPKFTVPTINRLIADGRETERAALVVAAWALYLKGVDENGVSYTIPDPRAEFCQGLVSDDALISQRLLAVEEIFGTAIPNSPEFVAAFERCYGSLRDNGVTTTLKHLLKKPV,seq_51204bd6f39fb24b,0.00045,-3.3467874862246565,s^(-1),wildtype,SABIO, +fold1_WT_idx003176,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3176,1.11.1.7,Armoracia rusticana,h2o2,CC(O)=N[C@@H]1[C@@H](O)C[C@](Oc2ccc3c(C)cc(=O)oc3c2)(C(=O)O)O[C@H]1C(O)[C@H](O)CO,MLPSTVQTLTLLLTSGGVLLSLYVSASLSYLLYSDVLLKFSSTKTTAPTMSLECTNASNAQTVNHSATKEMTFPPPEPEWTYPRLSCQGSTFQKALLISPHRFGEIKGNSAPLIIREPFVACGPKECRHFALTHYAAQPGGYYNGTRKDRNKLRHLVSVKLGKIPTVENSIFHMAAWSGSACHDGREWTYIGVDGPDNDALVKIKYGEAYTDTYHSYAHNILRTQESACNCIGGDCYLMITDGSASGISKCRFLKIREGRIIKEILPTGRVEHTEECTCGFASNKTIECACRDNSYTAKRPFVKLNVETDTAEIRLMCTKTYLDTPRPDDGSIAGPCESNGDKWLGGIKGGFVHQRMASKIGRWYSRTMSKTNRMGMELYVKYDGDPWTDSDALTLSGVMVSIEEPGWYSFGFEIKDKKCDVPCIGIEMVHDGGKDTWHSAATAIYCLMGSGQLLWDTVTGVDMAL,seq_11f45fa4eb03e4a1,0.5,-0.3010299956639812,s^(-1),wildtype,SABIO, +fold1_WT_idx003178,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3178,1.11.1.7,Armoracia rusticana,h2o2,CC(O)=N[C@@H]1[C@@H](O)C[C@](Oc2ccc3c(C)cc(=O)oc3c2)(C(=O)O)O[C@H]1C(O)[C@H](O)CO,MNPNQKIITIGSICMVVGIISLILQIGNIISIWISHSIQTGSQNHTGICNQSIITYKNSTWVNQTYVNISNTNVVAGKGTTSVILAGNSSLCPIRGWAIYSKDNGIRIGSKGDVFVIREPFISCSHLECRTFFLTQGALLNDKHSNGTVKDRSPYRALMSCPVGEAPSPYNSRFESVAWSACACHDGMGWLTIGISGPDDEAVAVLKYNGIITETIKSWRKKILRTQESECVCVNGSCFTIMTDGPSDGPASYKIFKIEKGKVTKSIELDAPNSHYEECSCYPDTGKVMCVCRDNWHGSNRPWVSFDQNLDYQIGYICSGVFGDNPRPKDGKGSCGPVYVDGANGVKGFSYRYGNGVWIGRTKSDSSRQGFEMIWDPNGWTETDSNFFVKQDIVAMTDWSGYSGSFVQHPELTGLDCMRPCFWVELIRGRPKEKTIWTSGSSISFCGVNSDTVDWSWPDGAELPFTIDK,seq_ed763bc3a8b1ff3c,5.5,0.7403626894942439,s^(-1),wildtype,SABIO, +fold1_MD_idx003179,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,3179,1.11.1.7,Armoracia rusticana,h2o2,CC(C)[C@H](C(=O)O)[C@@H](O)C(=O)O,MKKRIALLPGDGIGPEVLESATDVLKSVAERFNHEFEFEYGLIGGAAIDEHHNPLPEETVAACKNADAILLGAVGGPKWDQNPSELRPEKGLLSIRKQLDLFANLRPVKVFESLSDASPLKKEYIDNVDFVIVRELTGGLYFGQPSKRYVNTEGEQEAVDTLFYKRTEIERVIREGFKMAAARKGKVTSVDKANVLESSRLWREVAEDVAQEFPDVKLEHMLVDNAAMQLIYAPNQFDVVVTENMFGDILSDWASMLTGSLGMLPSASLSSSGLHLFEPVHGSAPDIAGKGMANPFAAILSAAMLLRTSFGLEEEAKAVEDAVNKVLASGKRTRDLARSEEFSSTQAITEEVKAAIMSENTISNV,seq_b09d79f9ee8ebf37,8.3,0.919078092376074,s^(-1),wildtype,SABIO, +fold1_WT_idx003179,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3179,1.11.1.7,Armoracia rusticana,h2o2,CC(O)=N[C@@H]1[C@@H](O)C[C@](Oc2ccc3c(C)cc(=O)oc3c2)(C(=O)O)O[C@H]1C(O)[C@H](O)CO,MNPNQKIITIGSICMVVGIISLILQIGNIVSIWISHSIQTGNQNHTGTCDQSIITYKNSTWVNQTYVNISNTNVVAGKDTTSVILAGNSSLCPIRGWAIYSKDNGVRIGSKGDVFVIREPFISCSHLECKTFFLTQGALLNDKHSNGTVKDRSPYRALMSCPVGEAPSPYNSRFESVAWSASACHDGMGWLTIGISGPDDGAVAVLKYNGIITETIKSWRKEILRTQESECVCVNGSCFTIMTDGPSGGPASYKIFKIEKGKVTKSIELDAPNSHYEECSCYPDTSKVMCVCRDNWHGSNRPWVSFDQNLDYQMGYICSGVFGDNPRPKDGKGSCGPVNVDGADGVKGFSYRYGNGGWIGRTKSNSSRKGFEMIWDPNGWTDPDSNFLVKQDIVAMTDWSGYSGSFVQHPELTGLDCMRPCFWVELIRGRPKENTIWTSGSSISFCGVNSDTVDWSWPDDAELPLNIDK,seq_8a129f316c624b3b,6.51,0.8135809885681919,s^(-1),wildtype,SABIO, +fold1_MD_idx003180,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,3180,1.11.1.7,Armoracia rusticana,h2o2,CC(C)[C@H](C(=O)O)[C@@H](O)C(=O)O,MKKRIALLPGDGIGPEVLESATDVLKSVAERFNHEFEFEYGLIGGAAIDEHHNPLPEETVAACKNADAILLGAVGGPKWDQNPSELRPEKGLLSIRKQLDLFANLRPVKVFESLSDASPLKKEYIDNVDFVIVRELTGGLYFGQPSKRYVNTEGEQEAVDTLFYKRTEIERVIREGFKMAAARKGKVTSVDKANVLESSRLWREVAEDVAQEFPDVKLEHMLVDNAAMQLIYAPNQFDVVVTENMFGDILSDVASMLTGSLGMLPSASLSSSGLHLFEPVHGSAPDIAGKGMANPFAAILSAAMLLRTSFGLEEEAKAVEDAVNKVLASGKRTRDLARSEEFSSTQAITEEVKAAIMSENTISNV,seq_10f4ce162bf2a98d,12.4,1.0934216851622351,s^(-1),wildtype,SABIO, +fold1_WT_idx003197,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3197,1.11.1.7,Armoracia rusticana,h2o2,OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,MRFQQLLPWAAALTGCVVAQSQAGVDPLDRPGNDLYVKDLSNCTGYKVTKHWKTRSGFYADLALAGPACNVYGIDLPKLKLEVEYQTDERLHVKILDTNNTVYQVPDSVFPRPGFGQWCSPKNSKLKFDFKPDPFSFTVSRTDTGEVLFDTTGTKLVFENQYLYLKTHLPQNPHLYGLGEHSDSFMLNTTNYTRTIYTRDAYGTPQGQNLYGAHPIYFDHRQDGTHGVFLLNSNGMDIYIDNEGGQFLEYNIIGGVFDFYFIAGPSPQDVARQYAEIVQPPLMVPYWGLGFHQCRYGYQDVYEVAAVTANYSVHDIPLETIWTDIDYMDRRRIFTLDPERFPPELVKDLVDTLHARDQHYIVMVDPAVYYSEPNPALDAGLKYDAFMKELNGTHYQGVVWAGPSYFPDWFHPNAQEYWTEQFLNFFDGVNGPDIDALWIDMNEPANFYNRPYPGNNTTPEEFAEANDNPPEPPAVRDGPDAPIPGFPDSLQPNFASGQTNEKRAVVTVERRARSQSHRQLGAGRWRSAVRHWPRDPKAGWQHGRKSGSGCGPHECRGLPNRELIRPPYMIQNGAGPTLADNTADTDIVQSGGYVQYDTHSLYGAMMSTHSHNAMRARRPDDRALVITRSTFAGSGKDVSHWLGDNISDWLSYRLSISQILQFASLYQIPVVGPDVCGFGGNVTETLCARWATLGSFYTFFRNHAEIFANPQEFYRWPIVAEAARNGIAIRYQLLDYIYTAIYKQTQTGTPSLNPLFFNYPFDQNTYGIDLQFFYGPGILVSPVTEENSTSVSYYLPDDIFYEWGTGKPVRGHGEYVSAEVDVTHITVHYKGGLVYPQRIESANTTTALRQKGFNIVIAPGLDGSAHGELYLDDGLSQVQDKVSEIDFSYVDGVFEMKGSFEYDPGVGIERITILGVGAKPEVAAEDAEVEYDEENQKLVLHVDVPLTRKSSIKIA,seq_9fc8819859c4a952,20.0,1.3010299956639813,s^(-1),wildtype,SABIO, +fold1_WT_idx003206,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3206,1.11.1.7,Armoracia rusticana,h2o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seq_d3d2e125d03f7c0d,4.67,0.6693168805661122,s^(-1),wildtype,SABIO, +fold1_MD_idx003206,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,3206,1.11.1.7,Armoracia rusticana,h2o2,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MKVYYEEDANYDAVKDKTIAVIGYGSQGMAQSCNMKDSGLNVIVGLRPNDADWEKAKADGHTVMSVEEAAEKADIIHILIPDEVQKDVYNNQIKQHLTEGKTLSFSHGYNVHFKYIDPIKGVNVIMVAPKSPGAMVRRTYTEGFGVPGLVCVERDETGDALDIALGMAKAEGLTKAGVIKTTFKEETETDLFGEQAVLCGGVTELIKAGFDTLVEAGYSPEMAYFETCNELKLIVDLIYQKGLAGMWNDVSNTAEYGGFVTRERVINEESRKAMREILKEIQNGKFARDWALENVSGIPHLNAMRRLEDESLLETTGKKLRKMCGLQKD,seq_1fa7f36d5f13a494,0.004,-2.3979400086720375,s^(-1),wildtype,SABIO, +fold1_WT_idx003207,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3207,1.11.1.7,Armoracia rusticana,h2o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seq_d3d2e125d03f7c0d,0.667,-0.17587416608345102,s^(-1),wildtype,SABIO, +fold1_WT_idx003213,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3213,1.11.1.7,Armoracia rusticana,h2o2,O=C(CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@H](O)CO,MATKIVLVGAGSAQFGYGTLGDIFQSRALYGSEIILHDINPVALAVTEKTAKDFLAKEDLPFIVSATTDRRTALRGAEFVIISIEVGDRFALWDLDWQIPQQYGIQQVYGENGGPGGLFHSLRIIPPILDICADVADICPDAWIFNYSNPMSRICTTVHRRFPELNFVGMCHEIASLERYLPEMLNTSFDNLSLRAGGLNHFSVLLDARYKDSGKDAYADVRAKAPDYFASLPGYSDILAYTRQHGKLVDTEGSTERHALGGKDSSYPWADRTLFKEILEKFHCMPITVDSHFGEYISWAGEVSDHRGILDFYTFYRNYLGGVQPKIELKLKERVVSIMEGILTDSGYEEAAVNIPNRGFIKQLPEFIAVEVPAIIDRKGVHGIQVDIPPGIGGLLSNQIAIHDLTAEAIIAGSRDLVIQALLVDSVNNQCRAIPELVDVMISRQQPWLNYLK,seq_37c87c1c10c9e400,0.4,-0.3979400086720376,s^(-1),wildtype,SABIO, +fold1_WT_idx003214,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3214,1.11.1.7,Armoracia rusticana,h2o2,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MATKIVLVGAGSAQFGYGTLGDIFQSRALYGSEIILHDINPVALAVTEKTAKDFLAKEDLPFIVSATTDRRTALRGAEFVIISIEVGDRFALWDLDWQIPQQYGIQQVYGENGGPGGLFHSLRIIPPILDICADVADICPDAWIFNYSNPMSRICTTVHRRFPELNFVGMCHEIASLERYLPEMLNTSFDNLSLRAGGLNHFSVLLDARYKDSGKDAYADVRAKAPDYFASLPGYSDILAYTRQHGKLVDTEGSTERHALGGKDSSYPWADRTLFKEILEKFHCMPITVDSHFGEYISWAGEVSDHRGILDFYTFYRNYLGGVQPKIELKLKERVVSIMEGILTDSGYEEAAVNIPNRGFIKQLPEFIAVEVPAIIDRKGVHGIQVDIPPGIGGLLSNQIAIHDLTAEAIIAGSRDLVIQALLVDSVNNQCRAIPELVDVMISRQQPWLNYLK,seq_37c87c1c10c9e400,0.5833333,-0.2340832308501962,s^(-1),wildtype,SABIO, +fold1_MD_idx003220,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,3220,1.11.1.7,Armoracia rusticana,h2o2,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MTANPSLVLNKIDDISFETYDAPEISEPTDVLVQVKKTGICGSDIHFYAHGRIGNFVLTKPMVLGHESAGTVVQVGKGVTSLKVGDNVAIEPGIPSRFSDEYKSGHYNLCPHMAFAATPNSKEGEPNPPGTLCKYFKSPEDFLVKLPDHVSLELGALVEPLSVGVHASKLGSVAFGDYVAVFGAGPVGLLAAAVAKTFGAKGVIVVDIFDRKLKMAKDIGAATHTFNSKTGGSEELIKAFGGNVPNVVLECTGAEPCIKLGVDAIAPGGRFVQVGNAAGPVSFPITVFAMKELTLFGSFRYGFNDYKTAVGIFDTNYQNGRENAPIDFEQLITHRYKFKDAIEAYDLVRAGKGAVKCLIDGPE,seq_0abfacf182a368aa,22.83,1.3585059114902354,s^(-1),wildtype,SABIO, +fold1_WT_idx003225,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3225,1.11.1.7,Burkholderia pseudomallei,h2o2,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,MAFPAGFGWAAATAAYQVEGGWDADGKGPCVWDTFTHQGGERVFKNQTGDVACGSYTLWEEDLKCIKQLGLTHYRFSLSWSRLLPDGTTGFINQKGIDYYNKIIDDLLKNGVTPIVTLYHFDLPQTLEDQGGWLSEAIIESFDKYAQFCFSTFGDRVKQWITINEANVLSVMSYDLGMFPPGIPHFGTGGYQAAHNLIKAHARSWHSYDSLFRKKQKGMVSLSLFAVWLEPADPNSVSDQEAAKRAITFHLDLFAKPIFIDGDYPEVVKSQIASMSQKQGYPSSRLPEFTEEEKKMIKGTADFFAVQYYTTRLIKYQENKKGELGILQDAEIEFFPDPSWKNVDWIYVVPWGVCKLLKYIKDTYNNPVIYITENGFPQSDPAPLDDTQRWEYFRQTFQELFKAIQLDKVNLQVYCAWSLLDNFEWNQGYSSRFGLFHVDFEDPARPRVPYTSAKEYAKIIRNNGLEAHL,seq_a7888100d7581217,0.645,-0.19044028536473223,s^(-1),wildtype,SABIO, +fold1_MD_idx003227,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,3227,1.11.1.7,Bacillus altitudinis,h2o2,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MTANPSLVLNKIDDISFETYDAPEISEPTDVLVQVKKTGICGSDIHFYAHGRIGNFVLTKPMVLGHESAGTVVQVGKGVTSLKVGDNVAIEPGIPSRFSDEYKSGHYNLCPHMAFAATPNSKEGEPNPPGTLCKYFKSPEDFLVKLPDHVSLELGALVEPLSVGVHASKLGSVAFGDYVAVFGAGPVGLLAAAVAKTFGAKGVIVVDRFDNKLKMAKDIGAATHTFNSKTGGSEELIKAFGGNVPNVVLECTGAEPCIKLGVDAIAPGGRFVQVGNAAGPVSFPITVFAMKELTLFGSFRYGFNDYKTAVGIFDTNYQNGRENAPIDFEQLITHRYKFKDAIEAYDLVRAGKGAVKCLIDGPE,seq_85e3648cb59f8ae2,10.0,1.0,s^(-1),wildtype,SABIO, +fold1_WT_idx003253,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3253,1.13.11.11,Homo sapiens,l-tryptophan,O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,MKNIKKMVLVSAFAGTCLTPHAQTASPVIPTDPAIETHIREWLQKMTLEQKIGQMCEITIDVVSDLETSRKKGFCLSEAMLDTVIGKYKVGSLLNVPLGVAQKKEKWAEAIKQIQEKSMKEIGIPCIYGVDQIHGTTYTLDGTMFPQGINMGATFNRELTRRGAKISAYETKAGCIPWTFAPVVDLGRDPRWARMWENYGEDCYVNAEMGVSAVKGFQGEDPNRIGEYNVAACMKHYMGYGVPVSGKDRTPSSISRSDMREKHFAPFLAAVRQGALSVMVNSGVDNGLPFHANRELLTEWLKEDLNWDGLIVTDWADINNLCTRDHIAATKKEAVKIVINAGIDMSMVPYEVSFCDYLKELVEEGEVSMERIDDAVARVLRLKYRLGLFDHPYWDIKKYDKFGSKEFAAVALQAAEESEVLLKNDGNILPIAKGKKILLTGPNANSMRCLNGGWSYSWQGHVADEYAQAYHTIYEALCEKYGKENIIYEPGVTYASYKNDNWWEENKPETEKPVAAAAQADIIITCIGENSYCETPGNLTDLTLSENQRNLVKALAATGKPIVLVLNQGRPRIINDIVPLAKAVVNIMLPSNYGGDALANLLAGDANFSGKMPFTYPRLINALATYDYKPCENMGQMGGNYNYDSVMDIQWPFGFGLSYTNYKYSNLKVNKPTFNADDELIFTVDVTNTGKVAGKESVLLFSKDLVASSTPDNIRLRNFEKVSLEPGETKTVTLKLKGSDLAFVGYDGKWRLEKGDFKIKCGDQWMDIVCDQTKVWNTPNKNTLHK,seq_a59c6b41337c3133,1.74,0.24054924828259971,s^(-1),wildtype,SABIO, +fold1_MD_idx003255,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,3255,1.13.11.11,Homo sapiens,l-tryptophan,O=C(O)[C@H](O)COP(=O)(O)O,MKIVVITEKPFAENAVKGIREILEKAGHEVVMIEKYKKKEDVIERIKDADGVIVRSDKIDEEIIKAGEKVKIIVRAGAGYDNIDIEACNQGKIVVMNTPGQNRNGVAELCIGMMIFGFRKGFKEGKGRELKDKTLGICGCGYVGKRVKEIAEGIGMKIKVYDPFITTENQVKKIEELFEECQVISLHLPLTKETKGKIGYELIKKLPYGGMICNTARKEIIDEEGLIRIMREREDLIYITDVAPTSKVFNNEFKGRFFATPIAIGAETEESNINAGMAAASQICDFFTNGTVKFQVNKF,seq_bdb8b6822373a105,0.13,-0.8860566476931633,s^(-1),wildtype,SABIO, +fold1_MD_idx003256,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,3256,1.13.11.11,Homo sapiens,l-tryptophan,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MSLPVVLIADKLAPSTVAALGDQVEVRWVDGPDRDKLLAAVPEADALLVRSATTVDAEVLAAAPKLKIVARAGVGLDNVDVDAATARGVLVVNAPTSNIHSAAEHALALLLAASRQIPAADASLREHTWKRSSFSGTEIFGKTVGVVGLGRIGQLVAQRIAAFGAYVVAYDPYVSPARAAQLGIELLSLDDLLARADFISVHLPKTPETAGLIDKEALAKTKPGVIIVNAARGGLVDEAALADAITGGHVRAAGLDVFATEPCTDSPLFELAQVVVTPHLGASTAEAQDRAGTDVAESVRLALAGEFVPDAVNVGGVVVNEEVAPWLDLVRKLGVLAGVLSDELPVSLSVQVRGELAAEEVEVLRLSALRGLFSAVIEDAVTFVNAPALAAERGVTAEICKASESPNHRSVVDVRAVGADGSVVTVSGTLYGPQLSQKIVQINGRHFDLRAQGINLIIHYVDRPGALGKIGTLLGTAGVNIQAAQLSEDAEGPGATILLRLDQDVPDDVRTAIAAAVDAYKLEVVDLS,seq_333c14c34e4f4189,2111.0,3.3244882333076564,s^(-1),wildtype,SABIO, +fold1_WT_idx003262,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3262,1.13.11.11,Homo sapiens,l-tryptophan,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O,MKLLSVAAVALLAAQAAGASIKHRLNGFTILEHPDPAKRDLLQDIVTWDDKSLFINGERIMLFSGEVHPFRLPVPSLWLDIFHKIRALGFNCVSFYIDWALLEGKPGDYRAEGIFALEPFFDAAKEAGIYLIARPGSYINAEVSGGGFPGWLQRVNGTLRSSDEPFLKATDNYIANAAAAVAKAQITNGGPVILYQPENEYSGGCCGVKYPDADYMQYVMDQARKADIVVPFISNDASPSGHNAPGSGTGAVDIYGHDSYPLGFDCANPSVWPEGKLPDNFRTLHLEQSPSTPYSLLEFQAGAFDPWGGPGFEKCYALVNHEFSRVFYRNDLSFGVSTFNLYMTFGGTNWGNLGHPGGYTSYDYGSPITETRNVTREKYSDIKLLANFVKASPSYLTATPRNLTTGVYTDTSDLAVTPLIGDSPGSFFVVRHTDYSSQESTSYKLKLPTSAGNLTIPQLEGTLSLNGRDSKIHVVDYNVSGTNIIYSTAEVFTWKKFDGNKVLVLYGGPKEHHELAIASKSNVTIIEGSDSGIVSTRKGSSVIIGWDVSSTRRIVQVGDLRVFLLDRNSAYNYWVPELPTEGTSPGFSTSKTTASSIIVKAGYLLRGAHLDGADLHLTADFNATTPIEVIGAPTGAKNLFVNGEKASHTVDKNGIWSSEVKYAAPEIKLPGLKDLDWKYLDTLPEIKSSYDDSAWVSADLPKTKNTHRPLDTPTSLYSSDYGFHTGYLIYRGHFVANGKESEFFIRTQGGSAFGSSVWLNETYLGSWTGADYAMDGNSTYKLSQLESGKNYVITVVIDNLGLDENWTVGEETMKNPRGILSYKLSGQDASAITWKLTGNLGGEDYQDKVRGPLNEGGLYAERQGFHQPQPPSESWESGSPLEGLSKPGIGFYTAQFDLDLPKGWDVPLYFNFGNNTQAARAQLYVNGYQYGKFTGNVGPQTSFPVPEGILNYRGTNYVALSLWALESDGAKLGSFELSYTTPVLTGYGNVESPEQPKYEQRKGAY,seq_f316ae0db1a83bd0,477.25,2.6787459370657043,s^(-1),wildtype,SABIO, +fold1_WT_idx003263,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3263,1.13.11.11,Homo sapiens,l-tryptophan,O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,MRSSPVLLLVIALVAAAHLAPLECDGPNPNPEIGNTGGLSRQGFPAGFVFGTAASAYQVEGMARQGGRGPCIWDAFVAIPGMIAGNGTADVTVDEYHRYKEDVGIMKNMGFDAYRFSIIWSRIFPDGTGKVNQEGVDYYNRLIDYMLQQGITPYANLYHYDLPLALHQQYLGWLSPKIVGAFADYAEFCFKVFGDRVKNWFTFNEPRVVAALGYDNGFHAPGRCSKCPAGGDSRTEPYIVTHNIILSHAAAVQRYREKYQPHQKGRIGILLDFVWYEPHSDSNADQAAAQRARDFHIGWFLDPITNGRYPSSMLKIVGNRLPGFSADESRMVKGSIDYVGINQYTSYYMKDPGAWNQTPVSYQDDWHVGFVYERNGVPIGPRANSDWLYIVPWGMNKAVTYVKERYGNPTMILSENGMDQPGNVSIADGVHDTVRIRYYRDYITELKKAIDNGARVAGYFAWSLLDNFEWRLGYTARFGIVYVDFNTLKRYPKDSALWFKNMLSEKKRS,seq_acd2ae9341a5fcaf,0.5,-0.3010299956639812,s^(-1),wildtype,BRENDA, +fold1_MD_idx003264,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,3264,1.13.11.11,Homo sapiens,l-tryptophan,O=C(O)[C@H](O)COP(=O)(O)O,MAKVSLEKDKIKFLLVEGVHQKALESLRAAGYTNIEFHKGALDDEQLKESIRDAHFIGLRSRTHLTEDVINAAEKLVAIGCFCIGTNQVDLDAAAKRGIPVFNAPFSNTRSVAELVIGELLLLLRGVPEANAKAHRGVWNKLAAGSFEARGKKLGIIGYGHIGTQLGILAESLGMYVYFYDIENKLPLGNATQVQHLSDLLNMSDVVSLHVPENPSTKNMMGAKEISLMKPGSLLINASRGTVVDIPALCDALASKHLAGAAIDVFPTEPATNSDPFTSPLCEFDNVLLTPHIGGSTQEAQENIGLEVAGKLIKYSDNGSTLSAVNFPEVSLPLHGGRRLMHIHENRPGVLTALNKIFAEQGVAIAAQYLQTSAQMGYVVIDIEADEDVAEKALQAMKAIPGTIRARLLY,seq_e17444b22e8a5989,11.8,1.0718820073061255,s^(-1),wildtype,BRENDA, +fold1_WT_idx003268,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3268,1.13.11.12,Glycine max,o2,OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,MLERKEHKKMYKSGKNWAVVTLSTAALVFGATTVNASADTNIENNDSSTVQVTTGDNDIAVKSVTLGSGQVSAASDTTIRTSANANSASSAANTQNSNSQVASSAAITSSTSSAASSNNTDSKAAQENTNTAKNDDTQKAAPANESSEAKNEPAVNVNDSSAAKNDDQQSSKKNTTAKLNKDAENVVKKAGIDPNSLTDDQIKALNKMNFSKAAKSGTQMTYNDFQKIADTLIKQDGRYTVPFFKASEIKNMPAATTKDAQTNTIEPLDVWDSWPVQDVRTGQVANWNGYQLVIAMMGIPNQNDNHIYLLYNKYGDNELSHWKNVGPIFGYNSTAVSQEWSGSAVLNSDNSIQLFYTRVDTSDNNTNHQKIASATLYLTDNNGNVSLAQVANDHIVFEGDGYYYQTYDQWKATNKGADNIAMRDAHVIEDDNGDRYLVFEASTGLENYQGEDQIYNWLNYGGDDAFNIKSLFRILSNDDIKSRATWANAAIGILKLNKDEKNPKVAELYSPLISAPMVSDEIERPNVVKLGNKYYLFAATRLNRGSNDDAWMNANYAVGDNVAMVGYVADSLTGSYKPLNDSGVVLTASVPANWRTATYSYYAVPVAGKDDQVLVTSYMTNRNGVAGKGMDSTWAPSFLLQINPDNTTTVLAKMTNQGDWIWDDSSENLDMIGDLDSAALPGERDKPVDWDLIGYGLKPHDPATPNDPETPTTPETPETPNTPKTPKTPENPGTPQTPNTPNTPEIPLTPETPKQPETQTNNRLPQTGNNANKAMIGLGMGTLLSMFGLAEINKRRFN,seq_a33399c9db35de94,55.2,1.741939077729199,s^(-1),wildtype,SABIO, +fold1_WT_idx003277,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3277,1.13.11.15,Brevibacterium fuscum,4-nitrocatechol,OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,MKKRKILSLIAFLCISFIANAQQKLTSPDNNLVMTFQVDSKGAPTYELTYKNKVVIKPSTLGLELKKEDNTRTDFDWVDRRDLTKLDSKTNLYDGFEVKDTQTATFDETWQPVWGEEKEIRNHYNELAVTLYQPMNDRSIVIRFRLFNDGLGFRYEFPQQKSLNYFVIKEEHSQFGMNGDHIAFWIPGDYDTQEYDYTISRLSEIRGLMKEAITPNSSQTPFSQTGVQTALMMKTDDGLYINLHEAALVDYSCMHLNLDDKNMVFESWLTPDAKGDKGYMQTPCNTPWRTIIVSDDARNILASRITLNLNEPCKIADAASWVKPVKYIGVWWDMITGKGSWAYTDELTSVKLGETDYSKTKPNGKHSANTANVKRYIDFAAAHGFDAVLVEGWNEGWEDWFGNSKDYVFDFVTPYPDFDVKEIHRYAARKGIKMMMHHETSASVRNYERHMDKAYQFMADNGYNSVKSGYVGNIIPRGEHHYGQWMNNHYLYAVKKAADYKIMVNAHEATRPTGICRTYPNLIGNESARGTEYESFGGNKVYHTTILPFTRLVGGPMDYTPGIFETHCNKMNPANNSQVRSTIARQLALYVTMYSPLQMAADIPENYERFMDAFQFIKDVALDWDETNYLEAEPGEYITIARKAKDTDDWYVGCTAGENGHTSKLVFDFLTPGKQYIATVYADAKDADWKENPQAYTIKKGILTNKSKLNLHAANGGGYAISIKEVKDKSEAKGLKRL,seq_0b30c7fffbad962e,91.0075,1.9590771843474235,s^(-1),wildtype,SABIO, +fold1_MD_idx003280,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,3280,1.13.11.16,Escherichia coli,"3-(2,3-dihydroxyphenyl)propanoate",O=C(O)[C@H](O)COP(=O)(O)O,MAKVSLEKDKIKFLLVEGVHQKALESLRAAGYTNIEFHKGALDDEQLKESIRDAHFIGLRSRTHLTEDVINAAEKLVAIGCFCIGTNQVDLDAAAKRGIPVFNAPFSNTRSVAELVIGELLLLLRGVPEANAKAHRGVWNKLAAGSFEARGKKLGIIGYGHIGTQLGILAESLGMYVYFYDIENKLPLGNATQVQHLSDLLNMSDVVSLHVPENPSTKNMMGAKEISLMKPGSLLINASRGTVVDIPALCDALASKHLAGAAIDVFPTEPATNSDPFTSPLCEFDNVLLTPHIGGSTQEAQENIGLEVAGKLIKYSDNGSTLSAVNFPEVSLPLAGGRRLMHIHENRPGVLTALNKIFAEQGVNIAAQYLQTSAQMGYVVIDIEADEDVAEKALQAMKAIPGTIRARLLY,seq_5a7a674d0e459011,7.8,0.8920946026904804,s^(-1),wildtype,SABIO, +fold1_MD_idx003287,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,3287,1.13.11.20,Rattus norvegicus,l-cysteine,O=C([O-])CCC(=O)C(=O)[O-],MAKVSLEKDKIKFLLVEGVHQKALESLRAAGYTNIEFHKGALDDEQLKESIRDAHFIGLRSRTHLTEDVINAAEKLVAIGCFCIGTNQVDLDAAAKRGIPVFNAPFSNTRSVAELVIGELLLLLRGVPEANAKAHRGVWNKLAAGSFEARGKKLGIIGYGHIGTQLGILAESLGMYVYFYDIENKLPLGNATQVQHLSDLLNMSDVVSLHVPENPSTKNMMGAKEISLMKPGSLLINASRGTVVDIPALCDALASKHLAGAAIDVFPTEPATNSDPFTSPLCEFDNVLLTPHIGGSTQEAQENIGLEVAGKLIKYSDNGSTLSAVNFPEVSLPLHGGRRLMHIHEARPGVLTALNKIFAEQGVNIAAQYLQTSAQMGYVVIDIEADEDVAEKALQAMKAIPGTIRARLLY,seq_28ffdeeb55f75e13,0.32,-0.494850021680094,s^(-1),wildtype,SABIO, +fold1_MD_idx003294,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,3294,1.13.11.20,Arabidopsis thaliana,l-ascorbate,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWSCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ,seq_7ab55925ed29e318,21.8,1.3384564936046048,s^(-1),wildtype,SABIO, +fold1_MD_idx003301,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,3301,1.13.11.24,Bacillus subtilis,quercetin,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLVLRLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ,seq_34543978f48f50d0,9.2,0.9637878273455552,s^(-1),wildtype,SABIO, +fold1_MD_idx003307,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,3307,1.13.11.24,Bacillus subtilis,quercetin,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGARPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ,seq_b01dde0e4ad38c77,15.6,1.1931245983544616,s^(-1),wildtype,SABIO, +fold1_MD_idx003310,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,3310,1.13.11.31,Homo sapiens,arachidonate,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWGCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMKPGLCLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ,seq_93b3c4e39af69f27,79.3,1.8992731873176039,s^(-1),wildtype,SABIO, +fold1_MD_idx003317,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,3317,1.13.11.33,Homo sapiens,arachidonate,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O,MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSWPQFMKPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ,seq_a152d888a3a3f510,2.51,0.3996737214810381,s^(-1),wildtype,SABIO, +fold1_WT_idx003331,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3331,1.13.11.52,Homo sapiens,l-tryptophan,OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)C1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H]1O,MFKKHTISLLILFLLASAVLAKPIEAHTVSPVNPNAQQTTKTVMNWLAHLPNRTENRVLSGAFGGYSHDTFSMAEADRIRSATGQSPAIYGCDYARGWLETANIEDSIDVSCNSDLMSYWKNGGIPQISLHLANPAFQSGHFKTPITNDQYKKILDSSTAEGKRLNAMLSKIADGLQELENQGVPVLFRPLHEMNGEWFWWGLTSYNQKDNERISLYKQLYKKIYHYMTDTRGLDHLIWVYSPDANRDFKTDFYPGASYVDIVGLDAYFQDAYSINGYDQLTALNKPFAFTEVGPQTANGSFDYSLFINAIKQRYPKTIYFLAWNDEWSPAVNKGASALYHDSWTLNKGEIWNGDSLTPIVE,seq_05c6cb1a303d34f3,75.11667,1.875736326959332,s^(-1),wildtype,SABIO, +fold1_WT_idx003336,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3336,1.13.11.52,Homo sapiens,l-tryptophan,O[C@@H]1[C@@H](O)[C@H](O)OC[C@H]1O,MFKFKKNFLVGLSAALMSISLFSATASAASTDYWQNWTDGGGIVNAVNGSGGNYSVNWSNTGNFVVGKGWTTGSPFRTINYNAGVWAPNGNGYLTLYGWTRSPLIEYYVVDSWGTYRPTGTYKGTVKSDGGTYDIYTTTRYNAPSIDGDRTTFTQYWSVRQSKRPTGSNATITFTNHVNAWKSHGMNLGSNWAYQVMATEGYQSSGSSNVTVW,seq_e876adc4c14cd041,148.6333,2.1721161202326518,s^(-1),wildtype,SABIO, +fold1_MD_idx003342,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,3342,1.13.11.52,Homo sapiens,l-tryptophan,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O,MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMRPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ,seq_cfe555ab0cdfd907,1.99,0.29885307640970665,s^(-1),wildtype,SABIO, +fold1_MD_idx003351,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,3351,1.13.11.52,Homo sapiens,l-tryptophan,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O,MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIGRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLCLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ,seq_8e8818b22dfd6ddb,5.92,0.7723217067229198,s^(-1),wildtype,SABIO, +fold1_WT_idx003352,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3352,1.13.11.52,Homo sapiens,l-tryptophan,[Mn+2],MFLLPLPAAARVAVRHLSVKRLWAPGPAAADMTKGLVLGIYSKEKEEDEPQFTSAGENFNKLVSGKLREILNISGPPLKAGKTRTFYGLHEDFPSVVVVGLGKKTAGIDEQENWHEGKENIRAAVAAGCRQIQDLEIPSVEVDPCGDAQAAAEGAVLGLYEYDDLKQKRKVVVSAKLHGSEDQEAWQRGVLFASGQNLARRLMETPANEMTPTKFAEIVEENLKSASIKTDVFIRPKSWIEEQEMGSFLSVAKGSEEPPVFLEIHYKGSPNASEPPLVFVGKGITFDSGGISIKAAANMDLMRADMGGAATICSAIVSAAKLDLPINIVGLAPLCENMPSGKANKPGDVVRARNGKTIQVDNTDAEGRLILADALCYAHTFNPKVIINAATLTGAMDIALGSGATGVFTNSSWLWNKLFEASIETGDRVWRMPLFEHYTRQVIDCQLADVNNIGKYRSAGACTAAAFLKEFVTHPKWAHLDIAGVMTNKDEVPYLRKGMAGRPTRTLIEFLFRFSQDSA,seq_e17536b37815379b,988.3333,2.99490342833325,s^(-1),wildtype,SABIO, +fold1_MD_idx003359,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,3359,1.13.11.52,Homo sapiens,l-tryptophan,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIGRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMKPGLCLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ,seq_6d2af97e4c4f2693,6.81,0.8331471119127851,s^(-1),wildtype,SABIO, +fold1_WT_idx003364,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3364,1.13.11.52,Homo sapiens,l-tryptophan,[Mn+2],MFLLPLPAAARVAVRQLSVRRFWGPGPDAANMTKGLVLGIYSKEKEDDAPQFTSAGENFDKLVSGKLREILNISGPPLKAGKTRTFYGLHEDFSSVVVVGLGKKGAGVDDQENWHEGKENIRAAVAAGCRQIQDLEIPSVEVDPCGDAQAAAEGAVLGLYEYDELKQKKKVVVSAKLHGSGDQEAWQRGVLFASGQNLARHLMETPANEMTPTRFAEVIEKNLKSASSKTDVHIRPKSWIEEQEMGSFLSVAKGSEEPPVFLEIHYKGSPDASDPPLVFVGKGITFDSGGISIKASANMDLMRADMGGAATICSTIVSAAKLDLPINLVGLAPLCENMPSGKANKPGDVVRAKNGKTIQVDNTDAEGRLILADALCYAHTFNPKVIINAATLTGAMDIALGSGATGVFTNSSWLWNKLFEASIETGDRVWRMPLFEHYTKQIVDCQLADVNNIGKYRSAGACTAAAFLKEFVTHPKWAHLDIAGVMTNKDEVPYLRKGMAGRPTRTLIEFLLRFSQDSA,seq_08e384bc2380b8e1,0.9166667,-0.03778854509687349,s^(-1),wildtype,SABIO, +fold1_WT_idx003385,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3385,1.13.11.52,Mus musculus,l-tryptophan,[Mn+2],MPWLLSAPKLVPAVANVRGLSGCMLCSQRRYSLQPVPERRIPNRYLGQPSPFTHPHLLRPGEVTPGLSQVEYALRRHKLMSLIQKEAQGQSGTDQTVVVLSNPTYYMSNDIPYTFHQDNNFLYLCGFQEPDSILVLQSLPGKQLPSHKAILFVPRRDPSRELWDGPRSGTDGAIALTGVDEAYTLEEFQHLLPKMKAETNMVWYDWMRPSHAQLHSDYMQPLTEAKAKSKNKVRGVQQLIQRLRLIKSPAEIERMQIAGKLTSQAFIETMFTSKAPVEEAFLYAKFEFECRARGADILAYPPVVAGGNRSNTLHYVKNNQLIKDGEMVLLDGGCESSCYVSDITRTWPVNGRFTAPQAELYEAVLEIQRDCLALCFPGTSLENIYSMMLTLIGQKLKDLGIMKNIKENNAFKAARKYCPHHVGHYLGMDVHDTPDMPRSLPLQPGMVITIEPGIYIPEDDKDAPEKFRGLGVRIEDDVVVTQDSPLILSADCPKEMNDIEQICSQAS,seq_8518f0b28a9356d2,322.0,2.507855871695831,s^(-1),wildtype,SABIO, +fold1_WT_idx003390,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3390,1.13.11.52,Mus musculus,l-tryptophan,NCCC(O)=N[C@@H](Cc1cnc[nH]1)C(=O)O,MDPKLGRMAASLLAVLLLLLERGMFSSPSPPPALLEKVFQYIDLHQDEFVQTLKEWVAIESDSVQPVPRFRQELFRMMAVAADTLQRLGARVASVDMGPQQLPDGQSLPIPPVILAELGSDPTKGTVCFYGHLDVQPADRGDGWLTDPYVLTEVDGKLYGRGATDNKGPVLAWINAVSAFRALEQDLPVNIKFIIEGMEEAGSVALEELVEKEKDRFFSGVDYIVISDNLWISQRKPAITYGTRGNSYFMVEVKCRDQDFHSGTFGGILHEPMADLVALLGSLVDSSGHILVPGIYDEVVPLTEEEINTYKAIHLDLEEYRNSSRVEKFLFDTKEEILMHLWRYPSLSIHGIEGAFDEPGTKTVIPGRVIGKFSIRLVPHMNVSAVEKQVTRHLEDVFSKRNSSNKMVVSMTLGLHPWIANIDDTQYLAAKRAIRTVFGTEPDMIRDGSTIPIAKMFQEIVHKSVVLIPLGAVDDGEHSQNEKINRWNYIEGTKLFAAFFLEMAQLH,seq_fa107c908bc6df5f,138.0,2.1398790864012365,s^(-1),wildtype,SABIO, +fold1_MD_idx003397,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,3397,1.13.11.52,Homo sapiens,d-tryptophan,OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O,YLPAQQIDVQSSLLSDPSKVAGKTYDYIIAGGGLTGLTVAAKLTENPKIKVLVIEKGFYESNDGAIIEDPNAYGQIFGTTVDQNYLTVPLINNRTNNIKAGKGLGGSTLINGDSWTRPDKVQIDSWEKVFGMEGWNWDNMFEYMKKAEAARTPTAAQLAAGHSFNATCHGTNGTVQSGARDNGQPWSPIMKALMNTVSALGVPVQQDFLCGHPRGVSMIMNNLDENQVRVDAARAWLLPNYQRSNLEILTGQMVGKVLFKQTASGPQAVGVNFGTNKAVNFDVFAKHEVLLAAGSAISPLILEYSGIGLKSVLDQANVTQLLDLPVGINMQDQTTTTVSSRASSAGAGQGQAVFFANFTETFGDYAPQARDLLNTKLDQWAEETVARGGFHNVTALKVQYENYRNWLLDEDVAFAELFMDTEGEINFDLWDLIPFTRGSVHILSSDPYLWQFANDPKFFLNEFDLLGQAAASKLARDLTSQGAMKEYFAGETLPGYNLVQNATLSQWSDYVLQNFRPNWHAVSSCSMMSRELGGVVDATAKVYGTQGLRVIDGSIPPTQVSSHVMTIFYGMALKVADAILDDYAKSA,seq_34635d682f552057,464.0,2.666517980554881,s^(-1),wildtype,SABIO, +fold1_WT_idx003402,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3402,1.13.11.52,Homo sapiens,d-tryptophan,CC(C)CC(N=C(O)C(Cc1ccccc1)N=C(O)CN=C(O)CN=C(O)C(N)Cc1ccc(O)cc1)C(O)=NC(CCCNC(=N)N)C(=O)O,MDFPCLWLGLLLPLVAALDFNYHRQEGMEAFLKTVAQNYSSVTHLHSIGKSVKGRNLWVLVVGRFPKEHRIGIPEFKYVANMHGDETVGRELLLHLIDYLVTSDGKDPEITNLINSTRIHIMPSMNPDGFEAVKKPDCYYSIGRENYNQYDLNRNFPDAFEYNNVSRQPETVAVMKWLKTETFVLSANLHGGALVASYPFDNGVQATGALYSRSLTPDDDVFQYLAHTYASRNPNMKKGDECKNKMNFPNGVTNGYSWYPLQGGMQDYNYIWAQCFEITLELSCCKYPREEKLPSFWNNNKASLIEYIKQVHLGVKGQVFDQNGNPLPNVIVEVQDRKHICPYRTNKYGEYYLLLLPGSYIINVTVPGHDPHITKVIIPEKSQNFSALKKDILLPFQGQLDSIPVSNPSCPMIPLYRNLPDHSAATKPSLFLFLVSLLHIFFK,seq_9dccc6607c4393e3,1.766667,0.24715469682347396,s^(-1),wildtype,SABIO, +fold1_WT_idx003409,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3409,1.13.11.52,Homo sapiens,d-tryptophan,C[C@H](N=C(O)[C@H](C)N=C(O)CCC(=O)O)C(=O)N1CCC[C@H]1C(O)=N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1,MQPLLLLLAFLLPTGAEAGEIIGGRESRPHSRPYMAYLQIQSPAGQSRCGGFLVREDFVLTAAHCWGSNINVTLGAHNIQRRENTQQHITARRAIRHPQYNQRTIQNDIMLLQLSRRVRRNRNVNPVALPRAQEGLRPGTLCTVAGWGRVSMRRGTDTLREVQLRVQRDRQCLRIFGSYDPRRQICVGDRRERKAAFKGDSGGPLLCNNVAHGIVSYGKSSGVPPEVFTRVSSFLPWIRTTMRSFKLLDQMETPL,seq_437a9383d29cbcfe,14.0,1.146128035678238,s^(-1),wildtype,BRENDA, +fold1_MD_idx003412,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,3412,1.13.11.52,Homo sapiens,d-tryptophan,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,MTAQQHLSRRRMLGMAAFGAAALAGGTTIAAPRAAAAAKSAADNGGYVPAVVIGTGYGAAVSALRLGEAGVQTLMLEMGQLWNQPGPDGNIFCGMLNPDKRSSWFKNRTEAPLGSFLWADVVNRNIDPYAGVLDRVNYDQMSVYVGRGVGGGSLVNGGMAVEPKRSYFEEILPRVDSSEMYDRYFPRANSMLRVNHIDTKWFEDTEWYKFARVSREQAGKAGLGTVFVPNVYDFGYMQREAAGEVPKSALATEVIYGNNHGKQSLDKTYLAAALGTGKVTIQTLHQVKTIRQTKDGGYALTVEQKDTDGKLLATKEISCRYLFLGAGSLGSTELLVRARDTGTLPNLNSEVGAGWGPNGNIMTARANHMWNPTGAHQSSIPALGIDAWDNSDSSVFAEIAPMPAGLETWVSLYLAITKNPQRGTFVYDAATDRAKLNWTRDQNAPAVNAAKALFDRINKANGTIYRYDLFGTQLKAFADDFCYHPLGGCVLGKATDDYGRVAGYKNLYVTDGSLIPGSVGVNPFVTITALAERNVERIIKQDVTAS,seq_e39456649da44ac0,13.0,1.1139433523068367,s^(-1),wildtype,BRENDA, +fold1_MD_idx003413,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,3413,1.13.11.52,Mus musculus,d-tryptophan,CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,MTAQQHLSRRRMLGMAAFGAAALAGGTTIAAPRAAAAAKSAADNGGYVPAVVIGTGYGAAVSALRLGEAGVQTLMLEMGQLWNQPGPDGNIFCGMLNPDKRSSWFKNRTEAPLGSFLWLDVVNRNIDPYAGVLDRVNYDQMSVYVGRGVGGGSLVNGGMAVEPKRSYFEEILPRVDSSEMYDRYFPRANSMLRVNHIDTKWFEDTEWYKFARVSREQAGKAGLGTVFVPNVYDFGYMQREAAGEVPKSALATEVIYGNNHGKQSLDKTYLAAALGTGKVTIQTLHQVKTIRQTKDGGYALTVEQKDTDGKLLATKEISCRYLFLGAGSLGSTELLVRARDTGTLPNLNSEVGAGWGPNGNIMTARANHMWNPTGAHQSTIPALGIDAWDNSDSSVFAEIAPMPAGLETWVSLYLAITKNPQRGTFVYDAATDRAKLNWTRDQNAPAVNAAKALFDRINKANGTIYRYDLFGTQLKAFADDFCYHPLGGCVLGKATDDYGRVAGYKNLYVTDGSLIPGSVGVNPFVTITALAERNVERIIKQDVTAS,seq_c6ec941c7d3f153a,29.0,1.462397997898956,s^(-1),wildtype,SABIO, +fold1_WT_idx003415,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3415,1.13.11.52,Aspergillus oryzae,l-tryptophan,[Ca+2],MRSKKLWISLLFALTLIFTMAFSNMSAQAAGKSSTEKKYIVGFKQTMSAMSSAKKKDVISEKGGKVQKQFKYVNAAAATLDEKAVKELKKDPSVAYVEEDHIAHEYAQSVPYGISQIKAPALHSQGYTGSNVKVAVIDSGIDSSHPDLNVRGGASFVPSETNPYQDGSSHGTHVAGTIAALNNSIGVLGVAPSASLYAVKVLDSTGSGQYSWIINGIEWAISNNMDVINMSLGGPTGSTALKTVVDKAVSSGIVVAAAAGNEGSSGSTSTVGYPAKYPSTIAVGAVNSSNQRASFSSAGSELDVMAPGVSIQSTLPGGTYGAYNGTSMATPHVAGAAALILSKHPTWTNAQVRDRLESTATYLGNSFYYGKGLINVQAAAQ,seq_e36883f17a3485ed,17.6,1.24551266781415,s^(-1),wildtype,SABIO, +fold1_MD_idx003417,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,3417,1.13.11.52,Aspergillus oryzae,d-tryptophan,CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,MTAQQHLSRRRMLGMAAFGAAALAGGTTIAAPRAAAAAKSAADNGGYVPAVVIGTGYGAAVSALRLGEAGVQTLMLEMGQLWNQPGPDGNIFCGMLNPDKRSSWFKNRTEAPLGSFLWLDVVNRNIDPYAGVLDRVNYDQMSVYVGRGVGGGSLVNGGMAVEPKRSYFEEILPRVDSSEMYDRYFPRANSMLRVNHIDTKWFEDTEWYKFARVSREQAGKAGLGTVFVPNVYDFGYMQREAAGEVPKSALATEVIYGNNHGKQSLDKTYLAAACGTGKVTIQTLHQVKTIRQTKDGGYALTVEQKDTDGKLLATKEISCRYLFLGAGSLGSTELLVRARDTGTLPNLNSEVGAGWGPNGNIMTARANHMWNPTGAHQSSIPALGIDAWDNSDSSVFAEIAPMPAGLETWVSLYLAITKNPQRGTFVYDAATDRAKLNWTRDQNAPAVNAAKALFDRINKANGTIYRYDLFGTQLKAFADDFCYHPLGGCVLGKATDDYGRVAGYKNLYVTDGSLIPGSVGVNPFVTITALAERNVERIIKQDVTAS,seq_5eddd8d769fc34e3,75.0,1.8750612633917,s^(-1),wildtype,SABIO, +fold1_MD_idx003421,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,3421,1.13.11.52,Monodelphis domestica,l-tryptophan,OCc1cccc(O)c1,ALLTDPSQLRGDRTYDYVIVGAGNAGNVIAERISAGPHPKSVLVLEAGVSDEGVLAAQVPFLGPTLTPGTFRRTPFDWNYTVAPQEGLDGRTFPFPRGKMLGGCSSVNYMVHHFGSSEDYNKLARDSGDNGWSWSSIKKYIFKHEKIVPPADNSDTDGKFLPQFHGTGGTVSVSLPGNSQSIDAKVIATTDELPEFPFNPDQGHGNGQVLGMGWTQNSIGEGARSSSSTTYLKEALKRPHVDVLINAHVTKLVTTRKKRGRPVFDKVQFASGPGAPVTTVTARREIILSAGAFGTPQILLLSGIGPKTDLDVLGIPTVIHNPSVGQNLSDHVLLPNIFNVRGQDTLDQIIRGDPNVVPGVLDQWTTSRSGPLANGVTNNLGFFRLPANSSIFNSVSDPATGPTASHWEMIVINFYWNPFGPPIPPAGTFMTLISALISPTSRGFVRLASADPFTAPIIDPKFLTTQFDIFALREAVRATKRFVTASVWNDYVISPWGGLAQTSDEGIDAYVRQQSTTVYHPVGTAAISPRGANYGVVDPDLKLKGAEGVRIADASVWPFLPNAHTQGPVYLLAERAADLILGRA,seq_0d34afd42fda4980,1.17,0.06818586174616162,s^(-1),wildtype,BRENDA, +fold1_WT_idx003433,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3433,1.13.11.52,Monodelphis domestica,l-tryptophan,N=C(O)C[C@H](N)C(=O)O,MEFFKKTALAALVMGFSGAALALPNITILATGGTIAGGGDSATKSNYTVGKVGVENLVNAVPQLKDIANVKGEQVVNIGSQDMNDNVWLTLAKKINTDCDKTDGFVITHGTDTMEETAYFLDLTVKCDKPVVMVGAMRPSTSMSADGPFNLYNAVVTAADKASANRGVLVVMNDTVLDGRDVTKTNTTDVATFKSVNYGPLGYIHNGKIDYQRTPARKHTSDTPFDVSKLNELPKVGIVYNYANASDLPAKALVDAGYDGIVSAGVGNGNLYKSVFDTLATAAKTGTAVVRSSRVPTGATTQDAEVDDAKYGFVASGTLNPQKARVLLQLALTQTKDPQQIQQIFNQY,seq_6e6bc8a3de9301cc,24.0,1.3802112417116061,s^(-1),wildtype,SABIO, +fold1_MD_idx003457,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,3457,1.13.11.6,Cupriavidus metallidurans,3-hydroxyanthranilate,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O,MDRRRFLVGLLGLGLARGQGLRVEEVVGGLEVPWALAFLPDGGMLIAERPGRIRLFREGRLSTYAELPVYHRGESGLLGLALHPRFPEAPYVYAYRTVAEGGLRNQVVRLRHLGERGVLDRVVLDGIPARPHGLHSGGRIAFGPDGMLYVTTGEVAERELAQDLASLGGKILRLTPEGEPAPGNPFLGRRGARPEVYSLGHRNPQGLAWHPKTGELFSSEHGPSGEQGYGHDEVNLIVPGGNYGWPRVVGRGNDPRYRDPLYFWPQGFPPGNLAFFRGDLYVAGLRGQALLRLVLEGERGRWRVLRVETALSGFGRLREVQVGPDGALYVTTSNRDGRGQVRPGDDRVLRLL,seq_eda619dc9a293cba,160.0,2.204119982655925,s^(-1),wildtype,SABIO, +fold1_WT_idx003459,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3459,1.13.11.63,Homo sapiens,beta-carotene,CC(O)=NC(CO)C(=O)O,MKNKLPPFIEIYRALIATPSISATEEALDQSNADLITLLADWFKDLGFNVEVQPVPGTRNKFNMLASIGQGAGGLLLAGHTDTVPFDDGRWTRDPFTLTEHDGKLYGLGTADMKGFFAFILDALRDVDVTKLKKPLYILATADEETSMAGARYFAETTALRPDCAIIGEPTSLQPVRAHKGHISNAIRIQGQSGHSSDPARGVNAIELMHDAIGHILQLRDNLKERYHYEAFTVPYPTLNLGHIHGGDASNRICACCELHMDIRPLPGMTLNELNGLLNDALAPVSERWPGRLTVDELHPPIPGYECPPNHQLVEVVEKLLGAKTEVVNYCTEAPFIQTLCPTLVLGPGSINQAHQPDEYLETRFIKPTRELITQVIHHFCWH,seq_a88d636e263c605e,80.0,1.9030899869919435,s^(-1),wildtype,SABIO, +fold1_MD_idx003461,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,3461,1.13.11.63,Homo sapiens,beta-carotene,OC1OC[C@@H](O)[C@@H](O)[C@H]1O,MDRRRFLVGLLGLGLARGQGLRVEEVVGGLEVPWALAFLPDGGMLIAERPGRIRLFREGRLSTYAELPVYHRGESGLLGLALHPRFPEAPYVYAYRTVAEGGLRNQVVRLRHLGERGVLDRVVLDGIPARPHGLHSGGRIAFGPDGMLYVTTGEVAERELAQDLASLGGKILRLTPEGEPAPGNPFLGRRGARPEVYSLGHRNPQGLAWHPKTGELFSSEHGPSGEQGYGHDEVNLIVPGGNYGWPRVVGRGNDPRYRDPLYFWPQGFPPGNLAFFRGDLYVAGLRGQALLRLVLEGERGRWRVLRVETALSGFGRLREVQVGPDGALYVTTSNRDGRGQVRPGDDRVLRLL,seq_eda619dc9a293cba,181.0,2.2576785748691846,s^(-1),wildtype,BRENDA, +fold1_WT_idx003478,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3478,1.13.99.1,Sus scrofa,d-chiro-inositol,N=C(O)NCCC(=O)O,MAGAEWKSLEECLEKHLPLPDLQEVKRVLYGKELRKLDLPREAFEAASREDFELQGYAFEAAEEQLRRPRIVHVGLVQNRIPLPANAPVAEQVSALHRRIKAIVEVAAMCGVNIICFQEAWTMPFAFCTREKLPWTEFAESAEDGPTTRFCQKLAKNHDMVVVSPILERDSEHGDVLWNTAVVISNSGAVLGKTRKNHIPRVGDFNESTYYMEGNLGHPVFQTQFGRIAVNICYGRHHPLNWLMYSINGAEIIFNPSATIGALSESLWPIEARNAAIANHCFTCAINRVGTEHFPNEFTSGDGKKAHQDFGYFYGSSYVAAPDSSRTPGLSRSRDGLLVAKLDLNLCQQVNDVWNFKMTGRYEMYARELAEAVKSNYSPTIVKE,seq_15de68efa180d547,0.44,-0.3565473235138126,s^(-1),wildtype,SABIO, +fold1_WT_idx003486,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3486,1.14.12.17,Escherichia coli,nadh,Oc1nc(O)nc(O)n1,MPSLRAHVFRVPADGPDDVAGVEALFASGLQANNIVAVLGKTEGNGCVNDFTRGYATRSFETLFSRYGVDGVSIIMSGGTEGALSPHWTVFARETVETPGERALAIGVSRTPALSPEHLGRREQILLVAEGVKSAMRDAGIDDPADAHFVQIKCPLLTSRRIAEAEAAGRTVATHDTLKSMGLSRGASALGVAVALGEIDATSINDADICTRFDLFSRCASTSSGVELTDHEIIVLGMSAKWSGPLSIDHAVMRDAIDAHSVRKARERLPENSRLAAVLAKAEPDPSGEIDGRRHTMLDDSDIAGTRHARAFVGGVLAGIFGITDLYVSGGAEHQGPPGGGPVAIIVEKEQ,seq_20f7ff5fc57f5ee1,5.0,0.6989700043360189,s^(-1),wildtype,SABIO, +fold1_MD_idx003486,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,3486,1.14.12.17,Escherichia coli,nadh,O=C([O-])C(O)Cc1ccccc1,MSQNLFNVEDYRKLRQKRLPKMVYDYLEGGAEDEYGVKHNRDVFQQWRFKPKRLVDVSRRSLQAEVLGKRQSMPLLIGPTALNGALWPKGDLALARAATKAGIPFVLSTASNMSIEDLARQCDGDLWFQLYVIHREIAQGMVLKALHTGYTTLVLTTDVAVNGYRERDLHNRFKIPMSYSAKVVLDGCLHPRWSLDFVRHGMPQLANFVSSQTSSLEMQAALMSRQMDASFNWEALRWLRDLWPHKLLVKGLLSAEDADRCIAEGADGVILSNHGGRQLDCAISPMEVLAQSVAKTGKPVLIDSGFRRGSDIVKALALGAEAVLLGRATLYGLAARGETGVDEVLTLLKADIDRTLAQIGCPDITSLSPDYLQNEGVTNTAPVDHLIGKGTHA,seq_2f2e29fe057fb1cd,0.15,-0.8239087409443188,s^(-1),wildtype,SABIO, +fold1_WT_idx003488,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3488,1.14.12.17,Escherichia coli,nadh,Oc1nc(O)nc(O)n1,MQKVEVFRIPTASPDDISGLATLIDSGKINPAEIVAILGKTEGNGCVNDFTRGFATQSLAMYLAEKLGISREEVVKKVAFIMSGGTEGVMTPHITVFVRKDVQEPAKPGKRLAVGVAFTRDFLPEELGRMEQVNEVARAVKEAMKDAQIDDPRDVHFVQIKCPLLTAERIEDAKRRGKDVVVNDTYKSMAYSRGASALGVALALGEISADKISNEAICHDWNLYSSVASTSAGVELLNDEIIVVGNSTNSASDLVIGHSVMKDAIDADAVRAALKDAGLKFDCCPPAEELAKIVNVLAKAEAASSGTVRGRRNTMLDDSDINHTRSARAVVNAVIASVVGDPMVYVSGGAEHQGPDGGGPIAVIARV,seq_94c67065d3f3b13f,10.6,1.0253058652647702,s^(-1),wildtype,SABIO, +fold1_MD_idx003493,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,3493,1.14.12.17,Escherichia coli,fad,COc1cccc(OC)c1O,MNLEKFVDELPIPEVAEPVKKNPRQTYYEIAKEEVFLKVHRDLPPTKLWTYNGSLPGPTIKANRNEKVKVKWMNKLPLKHFLPVDHTIHPGHHDEPEVKTVVHLHGGVTPASSDGYPEAWFSRDFEATGPFFERETYVYPNHQQACTLWYHDHAMALTRLNVYAGLAGFYLISDAFEKSLELPKDDYDIPLMIMDRTFQEDGSLFYPSRPNDTPEDSDIPDPSIVPFFCGETILVNGKVWPYLEVEPRKYRFRILNASNTRTYELHLDNDATIMQIGSDGGFLPRPVRHQSFSIAPAERFDVIIDFSAYENKTITLKNTAGCGQDVNPETDANIMQFKVTRPLKGRVPKTLRPIFKPLPPLRPSRADRERTLTLTGTQDKYGRPIQLLDNHFWNDPVTENPRLGSLEVWSIVNPTRITHPIHLHLVQFRVLDRRPFDTEVYQSTGEIVYTGPNEAPPLHEQGYKDTIQAHAGEVIRIVARFVPYTGRYVWHCHILEHEDYDMMRPMDIIQ,seq_8cd208dc32fa4842,80.4,1.9052560487484513,s^(-1),wildtype,SABIO, +fold1_WT_idx003498,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3498,1.14.12.17,Cupriavidus necator,fad,CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O,MRSTLLAFALAVALPAAHTSAAEVPLPQLRAYTVDASWLQPMAPLQIADHTWQIGTEDLTALLVQTPDGAVLLDGGMPQMASHLLDNMKARGVTPRDLRLILLSHAHADHAGPVAELKRRTGAKVAANAESAVLLARGGSDDLHFGDGITYPPANADRIVMDGEVITVGGIVFTAHFMAGHTPGSTAWTWTDTRNGKPVRIAYADSLSAPGYQLQGNPRYPHLIEDYRRSFATVRALPCDVLLTPHPGASNWDYAAGARAGAKALTCKAYADAAEQKFDGQLAKETAGAR,seq_aab9219271dd0237,600.0,2.778151250383644,s^(-1),wildtype,SABIO, +fold1_WT_idx003513,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3513,1.14.13.8,Homo sapiens,nadph,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)Cc3cccs3)[C@H]2SC1,MKKLIFLIVIALVLSACNSNSSHAKELNDLEKKYNAHIGVYALDTKSGKEVKFNSDKRFAYASTSKAINSAILLEQVPYNKLNKKVHINKDDIVAYSPILEKYVGKDITLKALIEASMTYSDNTANNKIIKEIGGIKKVKQRLKELGDKVTNPVRYEIELNYYSPKSKKDTSTPAAFGKTLNKLIANGKLSKENKKFLLDLMLNNKSGDTLIKDGVPKDYKVADKSGQAITYASRNDVAFVYPKGQSEPIVLVIFTNKDNKSDKPNDKLISETAKSVMKEF,seq_124690c4cced163f,0.055,-1.2596373105057561,s^(-1),wildtype,SABIO, +fold1_MD_idx003519,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,3519,1.14.13.8,Homo sapiens,sulindac,OO,MPEQHPPITETTTGAASNGCPVVGHMKYPVEGGGNQDWWPNRLNLKVLHQNPAVADPMGAAFDYAAEVATIDVDALTRDIEEVMTTSQPWWPADYGHYGPLFIRMAWHAAGTYRIHDGRGGAGGGMQRFAPLNSWPDNASLDKARRLLWPVKKKYGKKLSWADLIVFAGNCALESMGFKTFGFGFGRVDQWEPDEVYWGKEATWLGDERYSGKRDLENPLAAVQMGLIYVNPEGPNGNPDPMAAAVDIRETFRRMAMNDVETAALIVGGHTFGKTHGAGPADLVGPEPEAAPLEQMGLGWKSSYGTGTGKDAITSGIEVVWTNTPTKWDNSFLEILYGYEWELTKSPAGAWQYTAKDGAGAGTIPDPFGGPGRSPTMLATDLSLRVDPIYERITRRWLEHPEELADEFAKAWYKLIHRDMGPVARYLGPLVPKQTLLWQDPVPAVSHDLVGEAEIASLKSQIRASGLTVSQLVSTAWAAASSFRGSDKRGGANGGRIRLQPQVGWEVNDPDGDLRKVIRTLEEIQESFNSAAPGNIKVSFADLVVLGGCAAIEKAAKAAGHNITVPFTPGRTDASQEQTDVESFAVLEPKADGFRNYLGKGNPLPAEYMLLDKANLLTLSAPEMTVLVGGLRVFGANYKRLPLGVFTEASESLTNDFFVNLLDMGITWEPSPADDGTYQGKDGSGKVKWTGSRVDLVFGSNSELRALVEVYGADDAQPKFVQDFVAAWDKVMNLDRFDVR,seq_418ce181e6caed06,3450.0,3.537819095073274,s^(-1),wildtype,SABIO, +fold1_MD_idx003528,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,3528,1.14.13.84,Pseudomonas fluorescens,4-aminoacetophenone,OO,MHASLSSWLLAASLLTQPISVSGQGCPFAKRDGTVDSSLPQKRADAPETTTFGRAAVKSNQAGGGTRSHDWWPAQLRLDVLRQFQPSQNPLGGDFDYAEAFQSLDYEAVKKDIAALMTESQDWWPADFGNYGGLFVRMAWHSAGTYRAMDGRGGGGMGQQRFAPLNSWPDNQNLDKARRLIWPIKQKYGNKISWADLMLLTGNVALENMGFKTLGFGGGRADTWQSDEAVYWGAETTFVPQGNDVRYNNSVDINARADKLEKPLAATHMGLIYVNPEGPNGTPDPAASAKDIREAFGRMGMNDTETVALIAGGHAFGKTHGAVKGSNIGPAPEAADLGMQGLGWHNSVGDGNGPNQMTSGLEVIWTKTPTKWSNGYLESLINNNWTLVESPAGAHQWEAVNGTVDYPDPFDKTKFRKATMLTSDLALINDPEYLKISQRWLEHPEELADAFAKAWFKLLHRDLGPTTRYLGPEVPKESFIWQDPLPAREGDLIDDADVDKLKAAILSTDGLDVSKLASTAMACATTYRNSDKRGGCNGARIALEPQRNWVSNNPTQLSAVLDALKKVQSDFNGSNGNKKVSLADLIVLGGTAAVEKAAKDAGVDIKVPFSAGRVDATQEQTDVTQFSYLEPQADGFRNYGRGTARARTEEIMVDKASQLTLTPPELTVLVGGMRALGANYDGSDVGVFTANKGKLTPDFFVNLVDMNIAWTASGADGESWVGTDRKSRSEKYKGSRADLVFGSHAELRAIAEVYAENGNQEKFVKDFVAAWTKVMNLDRFDLKVKK,seq_242c271b809ad0a8,6729.0,3.82795052830263,s^(-1),wildtype,SABIO, +fold1_MD_idx003530,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,3530,1.14.13.84,Pseudomonas fluorescens,2-hydroxyacetophenone,OO,MTKLTAIAITLTAIFASSYAVAAEPIEVITPAKITEPEKVELGKMLFFEPRLSKSGFISCNSCHNLSTGGVDALPTSIGHHWQEGPINSPTVLNADFMLAQWWDGRASNLKEQAAGPIANPKEMGFTHELATETIASMPAYRARFAKVYGDEKVDIDRLTDAIAAFEKTLVTPNSPFDQYLLGKQDAISGDAKAGYQLFKDKGCVSCHNGPAVGGTMFMKMGLIKPFHTNNPAEGRKGVTGKDADKFVFKVPTLRNIELTYPYFHDGSVWTLEEAVNTMADIQLGQKLTEKETKEMVAFLNSLTGEQPQISLPILPPSNKETPRPVPFATGAK,seq_e3f0b29d40d87af6,5.5,0.7403626894942439,s^(-1),wildtype,SABIO, +fold1_MD_idx003533,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,3533,1.14.13.84,Pseudomonas fluorescens,acetophenone,OO,MSAARLAAAAAAAQSVYAFSARPLAGGEPVSLGSLRGKVLLIENVASLUGTTVRDYTQMNELQRRLGPRGLVVLGFPSNQFGHQENAKNEEILNSLKYVRPGGGFEPNFMLFEKSEVNGAGAHPLFAFLREALPAPSDDATALMTDPKLITWSPVSRNDVAWNFEKFLVGPDGVPLRRYSRRFQTIDIEPDIEALLSQGPSSA,seq_121b03402075a1e7,727.8,2.8620120512502165,s^(-1),wildtype,BRENDA, +fold1_WT_idx003538,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3538,1.14.13.84,Pseudomonas fluorescens,nadph,CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@H]12)c1ccco1,MKNTLLKLGVCVSLLGITPFVSTISSVQAERTVEHKVIKNETGTISISQLNKNVWVHTELGYFSGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFKKRVTDVIITHAHADRIGGMKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQSVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYQILAGGCLVKSASSKDLGNVADAYVNEWSTSIENVLKRYGNINLVVPGHGEVGDRGLLLHTLDLLK,seq_5955141f71b91f67,35.0,1.5440680443502757,s^(-1),wildtype,SABIO, +fold1_WT_idx003541,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3541,1.14.13.84,Pseudomonas fluorescens,nadph,O=C([O-])C1=C(C[n+]2ccccc2)CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12,MTKMNRCAALIAALILPTAHAAQQQDIDAVIQPLMKKYGVPGMAIAVSVDGKQQIYPYGVASKQTGKPITEQTLFEVGSLSKTFTATLAVYAQQQSKLSFKDPASHYLPDVRGSAFDGVSLLNLATHTSGLPLFVPDDVTNNAQLMAYYRAWQPKHPAGSYRVYSNLGIGMLGMIAAKSLDQPFIQAMEQGMLPALGMSHTYVQVPAAQMANYAQGYSKDDKPVRVNPGPLDAESYGIKSNARDLIRYLDANLQQVKVASVARRWPRRTSVITSAGAFTQDLMWENYPYPVKLSRLIEGNNAGMIMNGTPATAITPPQPELRAGWYNKTGSTGGFSTYAVFIPAKNIAVEMLANKWFPNDDRVEAAYHIIQALEKR,seq_ef5d520021b08b7b,1120.0,3.0492180226701815,s^(-1),wildtype,SABIO, +fold1_MD_idx003548,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,3548,1.14.13.84,Pseudomonas fluorescens,4-methylacetophenone,O=C([O-])CCS,MSSILRLDRLRQFIGELATLLDSRPDESTLLAQAHPLLAELVHQDDWLPEDCARPDPQRYQQYLLHVDSRQRFSVVSFVWGPGQITPVHDHRVWCLIGMLRGAEYSQPYAFDAGGRPHPSGARRRLEPGEVEALSPRIGDVHQVSNAFSDRTSISIHVYGANIGAVRRAVFSAEGEEKPFISGYSNSRLPNIWDLSKENPA,seq_d5378a8e8871204b,0.007,-2.154901959985743,s^(-1),wildtype,SABIO, +fold1_WT_idx003550,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3550,1.14.13.84,Pseudomonas fluorescens,4-hydroxy-3-methylacetophenone,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)CCC[C@@H](N)C(=O)O)[C@H]2SC1,MQRRHFLQKTLLALPIIFSGNLLTGCKTNLSDDYLPDDKITNNPNLLQNKLKEILPIWENKFNAKIGMTIIADNGELSSHRGNEYFPVNSTIKAFIASHILLLVDKEKLDLNEKIIIKESDLIEYSPVCKKYFDENKPISISELCEATITLSDNGSANILLDKIGGLTAFNQFLKEIGADMVLANNEPLLNRSHYGETSDTAKPIPYTKSLKALIVGNILSNQSKEQLITWLINDKVADNLLRKYLPKNWRIGDKTGTGSESKNIIAVIWNENNKPYFISLFITQPHDGKSLDFKNQKDEIMAQIGKEIYPFL,seq_ebc9878a62064add,5.0,0.6989700043360189,s^(-1),wildtype,SABIO, +fold1_WT_idx003558,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3558,1.14.13.9,Pseudomonas fluorescens,nadph,CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@H]12)c1ccco1,MMQRRHFLQKTLLALPIIFSGNLLTGCKTNLSDDYLPDDKITNNPNLLQNKLKEILPIWENKFNAKIGMTIIADNGELSSHRGNEYFPVNSTIKAFIASHILLLVDKEKLDLNEKIIIKESDLIEYSPVCKKYFDENKPISISELCEATITLSDNGSANILLDKIGGLTAFNQFLKEIGADMVLANNEPLLNRSHYGETSDTAKPIPYTKSLKALIVGNILSNQSKEQLITWLINDKVADNLLRKYLPKNWRIGDKTGTGSESKNIIAVIWNENNKPYFISLFITQPHDGKSLGFKNQKDEIMAQIGKEIYPFL,seq_c1e2c9fb6c781130,4.8,0.6812412373755872,s^(-1),wildtype,SABIO, +fold1_MD_idx003574,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,3574,1.14.14.1,Homo sapiens,4-chloroindole,O=P(O)(O)CCO,MRIDPFKLAHWMNARKYTAAQTADLAGLPLDDLRRLLGDEANEPDPAAATALAEALSVEPSQLAADAHRNLTVVHKSAEEMHASRRPIQKDGIHFYNYYTLAAPEGRVAPVVLDILCPSDRLPALNNGHLEPAITVNLGPGDINGRWGEEITPQTWRVLHANHGGDRWITGDSYVEPSYCPHSYSLAGDAPARIVSYTAQSNISPLMTEANNWSTGAFEEALKALSGKVSAGSVLDLFLARRAHTRTSAAEAAGVPPADLEAALRSPASETGLTVLRTLGRALGFDYRVLLPADDQHDGVGKTWTTIEDSRRSRRTFGTYEAASMASAAHLPDLVGSFLRVDADGRGADLIDHAENHYVVTEGRLTLEWDGPDGPASVELEPDGSAWTGPFVRHRWHGTGTVLKFGSGAHLGYQDWLELTNTFEPAATLRRGRRDLAGWGYDN,seq_0221192e319610b5,0.81,-0.09151498112135023,s^(-1),wildtype,SABIO, +fold1_WT_idx003574,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3574,1.14.14.1,Homo sapiens,4-chloroindole,CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O,QPANAKANIQQQLSELEKNSGGRLGVALIDTADNSQILYRGDERFPMCSTSKVMAVSALLKQSETDKNLLAKRMEIKQSDLVNYNPIAEKHLDTGMTLAEFSAATIQYSDNTAMNKILEHLGGPAKVTEFARTIGDKTFRLDRTEPTLNTAIPGDKRDTTSPQAMAISLQNLTLGKALAEPQRAQLVEWMKGNTTGGASIRAGLPTTWVVGDKTGSGDYGTTNDIAVIWPANHAPLVLVTYFTQPQQNAEARKDVLAAAAKIVTAGL,seq_e58f23d74b3cfde3,770.0,2.886490725172482,s^(-1),wildtype,SABIO, +fold1_MD_idx003575,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,3575,1.14.14.1,Homo sapiens,"benzo[a]pyrene-7,8-diol",O=C(O)c1ccc(O)c(O)c1,MARVTTGITSSHIPALGWAIQTGTSDNDYWGPVFKGYQPIRDWIKQPGNMPDVVILVYNDHASAFDMNIIPTFAIGCAETFKPADEGWGPRPVPDVKGHPDLAWHIAQSLILDEFDMTIMNQMDVDHGCTVPLSMIFGEPEEWPCKVIPFPVNVVTYPPPSGKRCFALGDSIRAAVESFPEDLNVHVWGTGGMSHQLQGPRAGLINKEFDLNFIDKLISDPEELSKMPHIQYLRESGSEGIELVMWLIMRGALPEKVRDLYTFYHIPASNTALGAMILQPEETAGTPLEPRKVMSGHSLAQA,seq_cb371391979d8f33,122.0,2.0863598306747484,s^(-1),wildtype,SABIO, +fold1_WT_idx003577,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3577,1.14.14.1,Homo sapiens,"benzo[a]pyrene-7,8-diol",CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O,MSIQHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVEYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDRWEPELNEAIPNDERDTTMPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW,seq_7c356bb40ddc6627,1240.0,3.093421685162235,s^(-1),wildtype,SABIO, +fold1_MD_idx003579,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,3579,1.14.14.1,Homo sapiens,"benzo[a]pyrene-7,8-diol",O=C(O)CCC(=O)C(=O)O,MTNLQTFELPTEVTGCAADISLGRALIQAWQKDGIFQIKTDSEQDRKTQEAMAASKQFCKEPLTFKSSCVSDLTYSGYVASGEEVTAGKPDFPEIFTVCKDLSVGDQRVKAGWPCHGPVPWPNNTYQKSMKTFMEELGLAGERLLKLTALGFELPINTFTDLTRDGWHHMRVLRFPPQTSTLSRGIGAHTDYGLLVIAAQDDVGGLYIRPPVEGEKRNRNWLPGESSAGMFEHDEPWTFVTPTPGVWTVFPGDILQFMTGGQLLSTPHKVKLNTRERFACAYFHEPNFEASAYPLFEPSANERIQYGEHFTNMFMRCYPDRITTQRINKENRLAHLEDLKKYSDTRATGS,seq_697174aa79f9e7f8,0.2,-0.6989700043360187,s^(-1),wildtype,SABIO, +fold1_WT_idx003584,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3584,1.14.14.1,Homo sapiens,"benzo[a]pyrene-7,8-diol",CC(C)(O/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12)c1csc(=N)[nH]1)C(=O)[O-],MMRKSVRRAMLMTTACVSLLLASVPLCAQANDVQQKLAALEKSSGGRLGVALINTADNTQTLYRADERFAMCSTSKVMAVAAVLKQSETQKGLLSQRVEIKPSDLINYNPIAEKHVNGTMTFGELSAAALQYSDNTAMNKLIAHLGGPDKVTAFARTIGDDTFRLDRTEPTLNTAIPGDPRDTTTPLAMAQALRNLTLGNALGDTQRAQLVMWLKGNTTGAASIQAGLPTSWVVGDKTGSGGYGTTNDIAVIWPEGRAPLVLVTYFTQSEPKAESRRDVLAAAARIVTDGY,seq_774d38f4b87ea0a9,33.0,1.5185139398778875,s^(-1),wildtype,SABIO, +fold1_WT_idx003590,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3590,1.14.14.1,Homo sapiens,"benzo[a]pyrene-7,8-diol",C[C@H]1[C@H](N=C(O)/C(=N\OC(C)(C)C(=O)O)c2csc(=N)[nH]2)C(=O)N1S(=O)(=O)O,MMRKSVRRAMLMTTACVSLLLASVPLCAQANDVQQKLAALEKSSGGRLGVALINTADNTQTLYRADERFAMCSTSKVMAAAAVLKQSETQKGLLSQRVEIKPSDLINYNPIAEKHVNGTMTFGELSAAALQYSDNTAMNKLIAHLGGPDKVTAFARTIGDDTFRLDRTEPTLNTAIPGDPRDTTTPLAMAQALRNLTLGNALGDTQRAQLVMWLKGNTTGAASIRAGLPTSWVVGDKTGSGDYGTTNDIAVIWPEGRAPLVLVTYFTQSEPKAESRRDVLAAAARIVTDGY,seq_425d07534e082a52,100.0,2.0,s^(-1),wildtype,SABIO, +fold1_MD_idx003599,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,3599,1.14.14.1,Homo sapiens,"benzo[a]pyrene-7,8-diol",O=C(O)[C@H]1CSC(c2nc3ccc(O)cc3s2)=N1,MEDAKNIKKGPAPFYPLEDGTAGEQLHKAMKRYALVPGTIAFTDAHIEVNITYAEYFEMSVRLAEAMKRYGLNTNHRIVVCSENSLQFFMPVLGALFIGVAVAPANDIYNERELLNSMNISQPTVVFVSKKGLQKILNVQKKLPIIQKIIIMDSKTDYQGFQSMYTFVTSHLPPGFNEYDFVPESFDRDKTIALIMNSSGSTGLPKGVALPHRTACVRFSHARDPIFGNQIIPDTAILSVVPFHHGFGMFTTLGYLICGFRVVLMYRFEEELFLRSLQDYKIQSALLVPTLFSFFAKSTLIDKYDLSNLHEIASGGAPLSKEVGEAVAKRFHLPGIRQGYGLAETTSAILITPEGDDKPGAVGKVVPFFEAKVVDLDTGKTLGVNQRGELCVRGPMIMSGYVNNPEATNALIDKDGWLHSGDIAYWDEDEHFFIVDRLKSLIKYKGYQVAPAELESILLQHPNIFDAGVAGLPDDDAGELPAAVVVLEHGKTMTEKEIVDYVASQVTTAKKLRGGVVFVDEVPKGLTGKLDARKIREILIKAKKGGKSKL,seq_47376d3b39b0b590,0.001,-3.0,s^(-1),wildtype,SABIO, +fold1_WT_idx003603,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3603,1.14.14.1,Homo sapiens,"benzo[a]pyrene-7,8-diol",O=C(O)C1=C(/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12,MSKLSVFFIFLFCSIATAAESLPDLKIEKLDEGVYVHTSFEEVNGWGVVPKHGLVVLVNAEAYLIDTPFTAKDTEKLVTWFVERGYKIKGSISSHFHSDSTGGIEWLNSRSIPTYASELTNELLKKDGKVQATNSFSGVNYWLVKNKIEVFYPGPGHTPDNVVVWLPERKILFGGCFIKPYGLGNLGDANIEAWPKSAKLLKSKYGKAKLVVPSHSEVGDASLLKLTLEQAVKGLNESKKPSKPSN,seq_5b435ab9413a94e7,298.33335,2.4747018048585105,s^(-1),wildtype,SABIO, +fold1_WT_idx003604,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3604,1.14.14.1,Homo sapiens,"benzo[a]pyrene-7,8-diol",CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O,MSKLSVFFIFLFCSIATAAESLPDLKIEKLDEGVYVHTSFEEVNGWGVVPKHGLVVLVNAEAYLIDTPFTAKDTEKLVTWFVERGYKIKGSISSHFHSDSTGGIEWLNSRSIPTYASELTNELLKKDGKVQATNSFSGVNYWLVKNKIEVFYPGPGHTPDNVVVWLPERKILFGGCFIKPYGLGNLGDANIEAWPKSAKLLKSKYGKAKLVVPSHSEVGDASLLKLTLEQAVKGLNESKKPSKPSN,seq_5b435ab9413a94e7,212.0,2.3263358609287517,s^(-1),wildtype,SABIO, +fold1_WT_idx003610,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3610,1.14.14.1,Homo sapiens,"benzo[a]pyrene-7,8-diol",CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(=N)[nH]1,MSLNVKQSRIAILFSSCLISISFFSQANTKGIDEIKNLETDFNGRIGVYALDTGSGKSFSYRANERFPLCSSFKGFLAAAVLKGSQDNRLNLNQIVNYNTRSLEFHSPITTKYKDNGMSLGDMAAAALQYSDNGATNIILERYIGGPEGMTKFMRSIGDEDFRLDRWELDLNTAIPGDERDTSTPAAVAKSLKTLALGNILSEHEKETYQTWLKGNTTGAARIRASVPSDWVVGDKTGSCGAYGTANDYAVVWPKNRAPLIISVYTTKNEKEAKHEDKVIAEASRIAIDNLK,seq_bf2e5077d95c79df,286.0,2.456366033129043,s^(-1),wildtype,SABIO, +fold1_MD_idx003625,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,3625,1.14.14.1,Homo sapiens,nadph,O=C(O)CCC(=O)C(=O)O,MPAITVKPLTPPAGSAIDFGAVITDVDLEHLTDGDFSTIRSALYTHLVVVLKNQHQLTPKAQYELTRRFDPSATQYGHGKTLDAKRSILHPDLKTIPHQPAVQVIGHGFIDSYEGLENITLKHPHHRTFHRDPIPQEDDYDSTRFYRWHIDAALYGLNPPIVTTLLAVKVPGGRRQTVRYDDGSGETMDVPLGTTAFASGERMFELLSEEDKEFALSSRVEYAPHPYIWMSPARSLPTGLGLHSDDLELPLSELPPIDESAIQILPMVWKNPATGKPALQIHPSAVRKIHCGDGTVIDDLKKVREIAYKLQRPAISPQYVYAHDWEEGDLVLFHNRGVLHSVVGAFGEGEVRLFRQCNLAAGEGVVPYRE,seq_d8efb51745f9f7a8,21.0,1.3222192947339193,s^(-1),wildtype,SABIO, +fold1_MD_idx003628,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,3628,1.14.14.1,Homo sapiens,nadph,O=C(O)CCC(=O)C(=O)O,MPAITVKPLTPPAGSAIDFGAVITDVDLEHLTDGDFSTIRSALYTHLVVVLKNQHQLTPKAQYELTRRFDPSATQYGHGKTLDAKRSILHPDLKTIPHQPQVQVIGHGFIDSYEGLENITLKHPHHRTFHRDPIPQEADYDSTRFYRWHIDAALYGLNPPIVTTLLAVKVPGGRRQTVRYDDGSGETMDVPLGTTAFASGERMFELLSEEDKEFALSSRVEYAPHPYIWMSPARSLPTGLGLHSDDLELPLSELPPIDESAIQILPMVWKNPATGKPALQIHPSAVRKIHCGDGTVIDDLKKVREIAYKLQRPAISPQYVYAHDWEEGDLVLFHNRGVLHSVVGAFGEGEVRLFRQCNLAAGEGVVPYRE,seq_064dea579775d4ea,25.0,1.3979400086720377,s^(-1),wildtype,SABIO, +fold1_MD_idx003638,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,3638,1.14.14.1,Homo sapiens,nadph,Oc1nc(O)c2nc[nH]c2n1,MPAITVKPLTPPAGSAIDFGAVITDVDLEHLTDGDFSTIRSALYTHLVVVLKNQHQLTPKAQYELTRRFDPSATQYGHGKTLDAKRSILHPDLKTIPHQPQVQVIGHGFIDSYEGLENITLKHPHHRTFHRDPIPQEDDYDSTRFYRWHIDAALYGLNPPIVTTLLAVKVPGGRRQTVRYDDGSGETMDVPLGTTAFASGERMFELLSEEDKEFALSSRVEYAPHPYIWMSPARSLPTGLGLHSDDLELPLSELPPIDESAIQILPMVWKNPATGKPALQIHPSAVRKIHCGDGTVIDDLKKVREIAYKLQRPAISPQYVYAHDWEEGDLVLFHNRGVLHSVVGAFGEGEVRLFRQANLAAGEGVVPYRE,seq_75287cd57da5976e,32.0,1.505149978319906,s^(-1),wildtype,SABIO, +fold1_WT_idx003638,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3638,1.14.14.1,Homo sapiens,nadph,O=C([O-])C1=C(C[n+]2ccccc2)CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12,MRDTRFPCLCGIAASTLLFATTPAIAGEAPADRLKALVDAAVQPVMKANDIPGLAVAISLKGEPHYFSYGLASKEDGRRVTPETLFEIGSVSKTFTATLAGYALTQDKMRLDDRASQHWPALQGSRFDGISLLDLATYTAGGLPLQFPDSVQKDQAQIRDYYRQWQPTYAPGSQRLYSNPSIGLFGYLAARSLGQPFERLMEQQVFPALGLEQTHLDVPEAALAQYAQGYGKDDRPLRVGPGPLDAEGYGVKTSAADLLRFVDANLHPERLDRPWAQALDATHRGYYKVGDMTQGLGWEAYDWPISLKRLQAGNSTPMALQPHRIARLPAPQALEGQRLLNKTGSTNGFGAYVAFVPGRDLGLVILANRNYPNAERVKIAYAILSGLEQQGKVPLKR,seq_1c8aaf9c773ae82e,110.0,2.041392685158225,s^(-1),wildtype,SABIO, +fold1_MD_idx003654,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,3654,1.14.14.1,Homo sapiens,nadph,NCCC[C@H](N)C(=O)O,MESVERKSESSYLGMRNMQPEQRLSLDPPRLRSTPQDELHDLLCVGFGPASLAIAIALHDALDPRLNKSASNIHAQPKICFLERQKQFAWHSGMLVPGSKMQISFIKDLATLRDPRSSFTFLNYLHQKGRLIHFTNLSTFLPARLEFEDYMRWCAQQFSDVVAYGEEVVEVIPGKSDPSSSVVDFFTVRSRNVETGEISARRTRKVVIAIGGTAKMPSGLPQDPRIIHSSKYCTTLPALLKDKSKPYNIAVLGSGQSAAEIFHDLQKRYPNSRTTLIMRDSAMRPSDDSPFVNEIFNPERVDKFYSQSAAERQRSLLADKATNYSVVRLELIEEIYNDMYLQRVKNPDETQWQHRILPERKITRVEHHGPQSRMRIHLKSSKPESEGAANDVKETLEVDALMVATGYNRNAHERLLSKVQHLRPTGQDQWKPHRDYRVEMDPSKVSSEAGIWLQGCNERTHGLSDSLLAVLAVRGGEMVQSIFGEQLERAAVQGHQLRAML,seq_12ac5168022dcd71,0.15,-0.8239087409443188,s^(-1),wildtype,SABIO, +fold1_WT_idx003658,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3658,1.14.14.1,Rattus norvegicus,deltamethrin,CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(=N)[nH]1,MSIQHFRVALIPFLAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMLSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVEYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDSREPELNEAIPNDERDTTMPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERDRQIAEIGASLIKHW,seq_ab4f255e4292d761,0.8,-0.09691001300805639,s^(-1),wildtype,SABIO, +fold1_MD_idx003660,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,3660,1.14.14.1,Homo sapiens,deltamethrin,O=[N+]([O-])c1ccc(O)cc1,MTRPLETPPDIEVPVLIVGGSLVGLSTALFLSHYGIQAMAVERHERTAIHPRAGHFHLRTLELLRSVGLEEVVARTSAEAFFPNGGINAVQSLAGGETASFISNLNAGVEEFSPTRRLFIAQQALEPILRSRAEELGADLRYSTEVVSVVDDGEGVTTVIRDKASGQERTVRSRYLVASDGWRSQRRAQLGIETRGQGLLSRSATIYFRADCRELLAGTHLGVIYVLNERLRGFFRFEKSLQSGFLGVATLGDPTRPGALDVSAGFTTDTAVELVRAAIGVPDIDVEIQDVAHWEATAALADRYRGGRIFLAGDAAHVVPPYGGFGGNTGVQDAHNLASKLALVLDGTAGEALLDTYEAERRPVGALTVDQAFSRYIRRIAPEFLDEQTPELVDDFSMELGYRYHSPAVLTEDDDKAVDQAVVGHPREALGRPGSRAPHVALRVDDHDRSVLDLLGRDFVVLAGPAGQVWAEAAERASKELGLPLSAYVVGSDTPVADVEGRFADAYGLSDAGVALVRPDGFIAWRSRDLAEDPEAALTDALRAVLCR,seq_7ef8fe6d5300bc58,0.045,-1.3467874862246563,s^(-1),wildtype,SABIO, +fold1_MD_idx003676,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,3676,1.14.14.1,Oryctolagus cuniculus,nadph,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MSNSAETDVLIVGAGPAGAMSATLLASLGIRSLMINRWRSTSPGPRSHIINQRTMEILRDIGLEESAKSLAVPKEYMGEHVYATSLAGEEFGRIPAWASHPQAHAEHELASPSRYCDLPQLYFEPMVVSEAALRGADVRFLTEYLGHVEDQDGVTARLLDHVSGAEYEVRAKYIIGADGAHSLVAQNAGLPFEGQMGIGDSGSINIEFSADLSSLCEHRKGDMYAMFRAGSGINGVGVAALRMIRPWNKWICVWGYEKSKGTPEITKEEAKKIIHEIIGTDEIPVEVGPISTWTINQQYAVRNTSGRVFCMGDAVHRHTPMGGLGLNTSVQDAYNLAWKLALVLKGTAAPTLLDSYDAERSPVAKQIVERAFKSLSTFPPVFEALSLPPAPTESEMAEALVRLKDASEEGAKRRAALRKAMDATIIGLGGGHGVELNQRYVSRAVFPDGTPDPGFVRDQEFFYQASTRPGAHLPHVWLTENQRRISTLDLCGKGRFTLLTGLSGAAWKHEAEQVSQSLGIELKVCVIGPGQEFVDTYGEYAKISEIGESGALLVRPDMFIAFRAKDASREGLEQLNVAVKSILGRA,seq_137ca610bb426c0c,3.45,0.5378190950732742,s^(-1),wildtype,SABIO, +fold1_MD_idx003678,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,3678,1.14.14.1,Oryctolagus cuniculus,7-ethoxycoumarin,Oc1ccccc1-c1ccccc1,MSNSAETDVLIVGAGPAGAMSATLLASLGIRSLMINRWRSTSPGPRSHIINQRTMEILRDIGLEESAKSLAVPKEYMGEHVYATSLAGEEFGRIPAWASHPQAHAEHELASPSRYCDLPQLYFEPMVVSEAALRGADVRFLTEYLGHVEDQDGVTARLLDHVSGAEYEVRAKYIIGADGAHSLVAQNAGLPFEGQMGIGDSGSINIEFSADLSSLCEHRKGDMYYMFRAGSGINGVGVAALRMIRPWNKWICVWGYEKSKGTPEITKEEAKKIIHEIIGTDEIPVEVGPISTWTINQQYAVRNTSGRVFCMGDAVHRHTPMGGLGLNTSVQDAYNLAWKLALVLKGTAAPTLLDSYDAERSPVAKQIVERAFKSLSTFPPVFEALSLPPAPTESEMAEALVRLKDASEEGAKRRAALRKAMDATIIGLGGGHGVELNQRYVSRAVFPDGTPDPGFVRDQEFFYQASTRPGAHLPHVWLTENQRRISTLDLCGKGRFTLLTGLSGAAWKHEAEQVSQSLGIELKVCVIGPGQEFVDTYGEYAKISEIGESGALLVRPDMFIAFRAKDASREGLEQLNVAVKSILGRA,seq_ed354b6448520b7b,4.51,0.6541765418779605,s^(-1),wildtype,SABIO, +fold1_MD_idx003679,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,3679,1.14.14.111,Oryza sativa,"9beta-pimara-7,15-diene",N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MSNSAETDVLIVGAGPAGAMSATLLASLGIRSLMINRWRSTSPGPRSHIINQRTMEILRDIGLEESAKSLAVPKEYMGEHVYATSLAGEEFGRIPAWASHPQAHAEHELASPSRYCDLPQLYFEPMVVSEAALRGADVRFLTEYLGHVEDQDGVTARLLDHVSGAEYEVRAKYIIGADGAHSLVAQNAGLPFEGQMGIGDSGSINIEFSADLSSLCEHRKGDMYWMFRAGSGINGVGVAALRMIRPWNKWICVWFYEKSKGTPEITKEEAKKIIHEIIGTDEIPVEVGPISTWTINQQYAVRNTSGRVFCMGDAVHRHTPMGGLGLNTSVQDAYNLAWKLALVLKGTAAPTLLDSYDAERSPVAKQIVERAFKSLSTFPPVFEALSLPPAPTESEMAEALVRLKDASEEGAKRRAALRKAMDATIIGLGGGHGVELNQRYVSRAVFPDGTPDPGFVRDQEFFYQASTRPGAHLPHVWLTENQRRISTLDLCGKGRFTLLTGLSGAAWKHEAEQVSQSLGIELKVCVIGPGQEFVDTYGEYAKISEIGESGALLVRPDMFIAFRAKDASREGLEQLNVAVKSILGRA,seq_7f7478106f88bcfe,1.34,0.12710479836480765,s^(-1),wildtype,SABIO, +fold1_WT_idx003686,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3686,1.14.14.151,Hyoscyamus muticus,alpha-cedrene,C[C@H]1[C@H](N=C(O)/C(=N\OC(C)(C)C(=O)O)c2csc(=N)[nH]2)C(=O)N1S(=O)(=O)O,MNVIIKAVVTASTLLMVSFSSFETSAQSPLLKEQIESIVIGKKATVGVAVWGPDDLEPLLINPFEKFPMQSVFKLHLAMLVLHQVDQGKLDLNQTVIVNRAKVLQNTWAPIMKAYQGDEFSVPVQQLLQYSVSHSDNVACDLLFELVGGPAALHDYIQSMGIKETAVVANEAQMHADDQVQYQNWTSMKGAAEILKKFEQKTQLSETSQALLWKWMVETTTGPERLKGLLPAGTVVAHKTGTSGIKAGKTAATNDLGIILLPDGRPLLVAVFVKDSAESSRTNEAIIAQVAQTAYQFELKKLSALSPN,seq_87fac159b2a87f18,4.3,0.6334684555795865,s^(-1),wildtype,SABIO, +fold1_MD_idx003688,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,3688,1.14.14.17,Homo sapiens,fad,Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C,MKKSVDFIGVGTGPFNLSIAALSHQIEELDCLFFDEHPHFSWHPGMLVPDCHMQTVFLKDLVSAVAPTNPYSFVNYLVKHKKFYRFLTSRLRTVSREEFSDYLRWAAEDMNNLYFSHTVENIDFDKKRRLFLVQTSQGEYFARNICLGTGKQPYLPPAVKHMTQSCFHASEMNLRRPDLSGKRITVVGGGQSGADLFLNALRGEWGEAAEINWVSRRNNFNALDEAAFADEYFTPEYISGFSGLEEDIRHQLLDEQKMTSDGITADSLLTIYRELYHRFEVLRKPRNIRLLPSRSVTTLESSGPGWKLLMEHHLDQGRESLESDVVIFATGYRSALPQILPSLMPLITMHDKNTFKVRDDFTLEWSGPKENNIFVVNASMQTHGIAEPQLSLMAWRSARILNRVMGRDLFDLSMPPALIQWRSGT,seq_f0276b2419704395,0.425,-0.37161106994968846,s^(-1),wildtype,SABIO, +fold1_WT_idx003698,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3698,1.14.14.24,Homo sapiens,vitamin d3,CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)O,MRSTLLAFALAVALPAAHTSAAEVPLPQLRAYTVDASWLQPMAPLQIADHTWQIGTEDLTALLVQTPDGAVLLDGGMPQMASHLLDNMKARGVTPRDLRLILLSHAHADHAGPVAELKRRTGAKVAANAESAVLLARGGSDDLHFGDGITYPPANADRIVMDGEVITVGGIVFTAHFMAGHTPGSTAWTWTDTRNGKPVRIAYADSLSAPGYQLQGNPRYPHLIEDYRRSFATVRALPCDVLLTPHPGASNWDYAAGARAGAKALTCKAYADAAEQKFDGQLAKETAGAR,seq_aab9219271dd0237,440.0,2.6434526764861874,s^(-1),wildtype,BRENDA, +fold1_MD_idx003700,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,3700,1.14.14.25,Homo sapiens,cholesterol,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFAATTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGKRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG,seq_82cdd8a7624d360f,0.1,-1.0,s^(-1),wildtype,SABIO, +fold1_MD_idx003701,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,3701,1.14.14.25,Homo sapiens,cholesterol,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFAATTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGKRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG,seq_82cdd8a7624d360f,0.19,-0.721246399047171,s^(-1),wildtype,BRENDA, +fold1_WT_idx003703,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3703,1.14.14.36,Sorghum bicolor,l-tyrosine,CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O,MMRKSLCCALLLGISCSALATPVSEKQLAEVVANTITPLMKAQSVPGMAVAVIYQGKPHYYTFGKADIAANKPVTPQTLFELGSISKTFTGVLGGDAIARGEISLDDAVTRYWPQLTGKQWQGIRMLDLATYTAGGLPLQVPDEVTDNASLLRFYQNWQPQWKPGTTRLYANASIGLFGALAVKPSGMPYEQAMTTRVLKPLKLDHTWINVPKAEEAHYAWGYRDGKAVRVSPGMLDAQAYGVKTNVQDMANWVMANMAPENVADASLKQGIALAQSRYWRIGSMYQGLGWEMLNWPVEANTVVEGSDSKVALAPLPVAEVNPPAPPVKASWVHKTGSTGGFGSYVAFIPEKQIGIVMLANTSYPNPARVEAAYHILEALQ,seq_e434599acb906741,18.0,1.255272505103306,s^(-1),wildtype,BRENDA, +fold1_WT_idx003710,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3710,1.14.14.57,Homo sapiens,resveratroloside,[Zn+2],MKKNTLLKVGLCVGLLGTIQFVSTISSVQASQKVEKTVIKNETGTISISQLNKNVWVHTELGSFNGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFQKRVTDVIITHAHADRIGGIKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQTVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYNILVGGCLVKSTSAKDLGNVADAYVNEWSTSIENVLKRYRNINAVVPGHGEVGDKGLLLHTLDLLK,seq_dee3ce0981edbe92,230.0,2.361727836017593,s^(-1),wildtype,SABIO, +fold1_WT_idx003711,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3711,1.14.14.70,Oryza sativa,"ent-cassa-12,15-diene",CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O,MKKNTLLKVGLCVGLLGTIQFVSTISSVQASQKVEKTVIKNETGTISISQLNKNVWVHTELGSFNGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFQKRVTDVIITHAHADRIGGIKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQTVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYNILVGGCLVKSTSAKDLGNVADAYVNEWSTSIENVLKRYRNINAVVPGHGEVGDKGLLLHTLDLLK,seq_dee3ce0981edbe92,190.0,2.278753600952829,s^(-1),wildtype,SABIO, +fold1_WT_idx003712,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3712,1.14.14.90,Medicago truncatula,nadph,CO[C@@]1(N=C(O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@@H]21,MSKLSVFFIFLFCSIATAAESLPDLKIEKLDEGVYVHTSFEEVNGWGVVPKHGLVVLVNAEAYLIDTPFTAKDTEKLVTWFVERGYKIKGSISSHFHSDSTGGIEWLNSRSIPTYASELTNELLKKDGKVQATNSFSGVNYWLVKNKIEVFYPGPGHTPDNVVVWLPERKILFGGCFIKPYGLGNLGDANIEAWPKSAKLLKSKYGKAKLVVPSHSEVGDASLLKLTLEQAVKGLNESKKPSKPSN,seq_5b435ab9413a94e7,10.85,1.0354297381845483,s^(-1),wildtype,SABIO, +fold1_MD_idx003728,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,3728,1.14.16.1,Rattus norvegicus,l-phenylalanine,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,MLLLGLLLLLPLLAGARLLWNWWKLRSLHLPPLAPGFLHLLQPDLPIYLLGLTQKFGPIYRLHLGLQDVVVLNSKRTIEEAMVKKWADFAGRPEPLTYKLVSRNYPDLSLGDYSLLWKAHKKLTRSALLLGIRDSMEPVVEQLTQEFCERMRAQPGTPVAIEEEFSLLTCSNICYLTFGDKIKDDNLMPAYYKCIQEVLKTWSHWSIQIVDVIPFLRFFPNPGLRRLKQAIEKRDHIVEMQLRQHKESLVAGQWRDMMDYMLQGVAQPSMEEGSGQLLEGHVHMAAVDLLIGGTETTANTLSWAVVFLLHHPEIQQRLQEELDHELGPGASSSRVPYKDRARLPLLNATIAEVLRLRPVVPLALPHRTTRPSSISGYDIPEGTVIIPNLQGAHLDETVWERPHEFWPDRFLEPGKNSRALAFGCGARVCLGEPLARLELFVVLTRLLQAFTLLPSGDALPSLQPLPHCSVILKMQPFQVRLQPRGMGAHSPGQSQ,seq_5318da81a5bfb25b,0.003,-2.5228787452803374,s^(-1),wildtype,SABIO, +fold1_MD_idx003729,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,3729,1.14.16.1,Rattus norvegicus,l-phenylalanine,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,MLLLGLLLLLPLLAGARLLWNWWKLRSLHLPPLAPGFLHLLQPDLPIYLLGLTQKFGPIYRLHLGLQDVVVLNSKRTIEEAMVKKWADFAGRPEPLTYKLVSRNYPDLSLGDYSLLWKAHKKLTRSALLLGIRDSMEPVVEQLTQEFCERMRAQPGTPVAIEEEFSLLTCSIICYLTFGDKIKDDNLMPAYYKCIQEVLKTWSHWSIQIVDVIPFLRFFPNPGLRRLKQAIEKRDHIVEMQLRQHKESLVAGQWRDMMDYMLQGVAQPSMEEGSGQLLEGHVHMAAVDLLISGTETTANTLSWAVVFLLHHPEIQQRLQEELDHELGPGASSSRVPYKDRARLPLLNATIAEVLRLRPVVPLALPHRTTRPSSISGYDIPEGTVIIPNLQGAHLDETVWERPHEFWPDRFLEPGKNSRALAFGCGARVCLGEPLARLELFVVLTRLLQAFTLLPSGDALPSLQPLPHCSVILKMQPFQVRLQPRGMGAHSPGQSQ,seq_a18a931003f602db,0.063,-1.2006594505464183,s^(-1),wildtype,BRENDA, +fold1_WT_idx003738,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3738,1.14.16.2,Rattus norvegicus,l-tyrosine,CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)O,MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGDCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGCMLKDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP,seq_1cfc383ac4a8b037,89.0,1.9493900066449128,s^(-1),wildtype,SABIO, +fold1_WT_idx003741,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3741,1.14.16.2,Rattus norvegicus,fe2+,CCN1CCN(C(O)=N[C@@H](C(O)=N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O,MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGDCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGCMLKDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP,seq_1cfc383ac4a8b037,76.0,1.8808135922807914,s^(-1),wildtype,SABIO, +fold1_WT_idx003746,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3746,1.14.16.4,Homo sapiens,l-tryptophan,CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O,MLKVISSLLVYMTASVMAVASPLAHSGEPSGEYPTVNEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEAEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSANVLYGGCAVHELSSTSAGNVADADLAEWPTSVERIQKHYPEAEVVIPGHGLPGGLDLLQHTANVVKAHKNRSVAE,seq_4ea9317c511837a2,307.0,2.4871383754771865,s^(-1),wildtype,SABIO, +fold1_MD_idx003753,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,3753,1.14.16.4,Homo sapiens,fe2+,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,MRKRRMYLVSWLNSSGVLPNSWNEGRGNRARIFDLENYIRSAEIARRGRIDAFFLADAPQLTPNPKVRPEYPFDPIVLAAAITGRVPDIGGIVTASTSFSLPYTLARQIASVNLLSGGRIGWNAVTTANPAVAANYGAAIATHDNRYERAEEFLEVVHGLWNSWKFPWDEAIGPNPNPFGEVMPINHEGKYFKVAGPLNVPLPPYGPPVVVQAGGSDQGKRLASRFGEIIYAFLGSKPAGRRFVAEARAAARAQGRPEGSTLVLPSFVPLIGSTEAEVKRLVAEYEAGLDPAEQRIEALSKQLGIDLERINVDQVLQEKDFNLPKESATPIGILKSMVDVALDEKLSLRQLALRMRLIAGTPDQVADRLIDWWQDEAADGFVINAPLLPDALEIFVDQVVPILQSRGVFPRSYTESTLRERLGLPRNPLG,seq_3c515cde7272af7d,8.8,0.9444826721501687,s^(-1),wildtype,SABIO, +fold1_MD_idx003755,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,3755,1.14.16.4,Homo sapiens,tetrahydrobiopterin,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,MRKRRMYLVSWLNSSGVLPNSWNEGRGNRARIFDLENYIRSAEIARRGRIDAFFLADQPQLTPNPKVRPEYPFDPIVLAAAITGRVPDIGGIVTASTSFSLPYTLARQIASVNLLSGGRIGWNAVTTANPAVAANYGAAIATHDNRYERAEEFLEVVHGLWNSWKFPWDEAIGPNPNPFGEVMPINHEGKYFKVAGPLNVPLPPYGPPVVVQAGGSDQGKRLASRFGEIIYAFLGSKPAGRRFVAEARAAARAQGRPEGSTLVLPSFVPLIGSTEAEVKRLVAEYEAGLDPAEARIEALSKQLGIDLERINVDQVLQEKDFNLPKESATPIGILKSMVDVALDEKLSLRQLALRMRLIAGTPDQVADRLIDWWQDEAADGFVINAPLLPDALEIFVDQVVPILQSRGVFPRSYTESTLRERLGLPRNPLG,seq_1542a45b60bdb2e3,14.7,1.167317334748176,s^(-1),wildtype,SABIO, +fold1_MD_idx003762,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,3762,1.14.16.4,Homo sapiens,tetrahydrobiopterin,CCCCCCCCCCCCCCCC(=O)O,MSVSVLSPSRLLGDVSGILQAASLLILLLLLIKAVQLYLHRQWLLKALQQFPCPPSHWLFGHIQELQQDQELQRIQKWVETFPSACPHWLWGGKVRVQLYDPDYMKVILGRSDPKSHGSYRFLAPWIGYGLLLLNGQTWFQHRRMLTPAFHYDILKPYVGLMADSVRVMLDKWEELLGQDSPLEVFQHVSLMTLDTIMKCAFSHQGSIQVDRNSQSYIQAISDLNNLVFSRVRNAFHQNDTIYSLTSAGRWTHRACQLAHQHTDQVIQLRKAQLQTEGELEKIKRKRHLDFLDILLLAKMENGSILSDKDLRAEVDTFMFEGHDTTASGISWILYALATHPKHQERCREEIHSLLGDGASITWNHLDQMPYTTMCIKEALRLYPPVPGIGRELSTPVTFPDGRSLPKGIMVLLSIYGLHHNPKVWPNPEVFDPFRFAPGSAQHSHAFLPFSGGSRNCIGKQFAMNELKVATALTLLRFELLPDPTRIPIPIARLVLKSKNGIHLRLRRLPNPCEDKDQL,seq_9178639d59d06897,0.188,-0.7258421507363202,s^(-1),wildtype,BRENDA, +fold1_WT_idx003772,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3772,1.14.17.3,Rattus norvegicus,cu2+,C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O,MFKLLSKLLVYLTASIMAIASPLAFSVDSSGEYPTVSEIPVGEVRLYQIADGVWSHIATRSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEVEGSEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYPEAQFVIPGHGLPGGLDLLKHTTNVVKAHTNRSVVE,seq_69d2ebe76123272c,8.2,0.9138138523837167,s^(-1),wildtype,SABIO, +fold1_WT_idx003783,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3783,1.14.18.1,Agaricus bisporus,"3,4-dihydroxyphenyl propionic acid",Cc1onc(-c2ccccc2Cl)c1C(O)=N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O,MNKGLHRKRLSKRLLLPMLLCLLAQQTQAVAAEQTKVSDVCSEVTAEGWQEVRRWDKLFESAGVKGSLLLWDQKRSLGLSNNLSRAAEGFIPASTFKLPSSLIALETGAVRDETSRFSWDGKVREIAVWNRDQSFRTAMKYSVVPVYQQLAREIGPKVMAAMVRQLEYGNQDIGGQADSFWLDGQLRITAFQQVDFLRQLHDNKLPVSERSQRIVKQMMLTEASTDYIIRAKTGYGVRRTPAIGWWVGWLELDDNTVYFAVNLDLASASQLPLRQQLVKQVLKQEQLLP,seq_14eec29d8113c80b,0.5,-0.3010299956639812,s^(-1),wildtype,SABIO, +fold1_WT_idx003786,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3786,1.14.18.1,Agaricus bisporus,phenol,O=C(O)C1=C(/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12,MSIKHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVKYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLHCWEPELNEAIPNDERDTTTPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW,seq_8447806faf4f405a,39.0,1.5910646070264993,s^(-1),wildtype,SABIO, +fold1_WT_idx003787,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3787,1.14.18.1,Agaricus bisporus,l-tyrosine,CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O,MSIKHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVKYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLHCWEPELNEAIPNDERDTTTPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW,seq_8447806faf4f405a,18.0,1.255272505103306,s^(-1),wildtype,SABIO, +fold1_MD_idx003788,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,3788,1.14.18.1,Pholiota nameko,4-tert-butylphenol,N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O,MSNKYRVRKNVLHLTDTEKRDFVRTVLILKEKGIYDRYIAWHGAAGKFHTPPGSDRNAAHMSSAFLPWHREYLLRFERDLQSINPEVTLPYWEWETDAQMQDPSQSQIWSADFMGGNGNPIKDFIVDTGPFAAGRWTTIDEQGNPSGGLKRNFGATKEAPTLPTRDDVLNALKITQYDTPPWDMTSQNSFRNQLEGFINGPQLHNRVHRWVGGQMGVFPTAPNDPVFFLHHANVDRIWAVWQIIHRNQNYQPMKNGPFGQNFRDPMYPWNTTPEDVMNHRKLGYVYDIELRKSKRSS,seq_eee62b4301a136c7,21.0,1.3222192947339193,s^(-1),wildtype,SABIO, +fold1_WT_idx003790,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3790,1.14.18.1,Pholiota nameko,"3,4-dihydroxyphenyl propionic acid",CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(=N)[nH]1,MSIKHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVKYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLHCWEPELNEAIPNDERDTTTPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW,seq_8447806faf4f405a,2.2,0.3424226808222063,s^(-1),wildtype,SABIO, +fold1_MD_idx003791,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,3791,1.14.18.1,Pholiota nameko,l-dopa,N[C@H](Cc1ccc(O)cc1)C(=O)O,MVVRRTVLKAIAGTSVATVFAGKLTGLSAVAADAAPLRVRRNLHGMKMDDPDLSAYREFVGIMKGKDQTQALSWLGFANQHGTLNGGYKYCPHGDWYFLPWHRGFVLMYERAVAALTGYKTFAMPYWNWTEDRLLPEAFTAKTYNGKTNPLYVPNRNELTGPYALTDAIVGQKEVMDKIYAETNYEVFGTSRSVDRSVRPPLVQNSLDPKWVPMGGGNQGILERTPHNTVHNNIGAFMPTAASPRDPVFMMHHGNIDRVWATWNALGRKNSTDPLWLGMKFPNNYIDPQGRYYTQGVSDLLSTEALGYRYDVMPRADNKVVNNARAEHLLALFKTGDSVKLADHIRLRSVLKGEHPVATAVEPLNSAVQFEAGTVTGALGADVGTGSTTEVVALIKNIRIPYNVISIRVFVNLPNANLDVPETDPHFVTSLSFLTHAAGHDHHALPSTMVNLTDTLKALNIRDDNFSINLVAVPQPGVAVESSGGVTPESIEVAVI,seq_76e1d5e0af4e4f0d,1.7,0.23044892137827394,s^(-1),wildtype,SABIO, +fold1_MD_idx003792,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,3792,1.14.20.1,Streptomyces clavuligerus,penicillin g,N[C@H](Cc1ccc(O)cc1)C(=O)O,MVVRRTVLKAIAGTSVATVFAGKLTGLSAVAADAAPLRVRRNLHGMKMDDPDLSAYREFVGIMKGKDQTQALSWLGFANQHGTLNGGYKYCPHGDWYFLPWHRGFVLMYERAVAALTGYKTFAMPYWNWTEDRLLPEAFTAKTYNGKTNPLYVPNRNELTGPYALTDAIVGQKEVMDKIYAETNFEVFGTSRSVDRSVRPPLVQNSLDPKWVPMGGGNQGILERTPHNTVHNNIGAFMPTAASPRDPVFMMHHGNIDRVWATWNALGRKNSTDPLWLGMKFPNNYIDPQGRYYTQGVSDLLSTEALGYRYDVMPRAYNKVVNNARAEHLLALFKTGDSVKLADHIRLRSVLKGEHPVATAVEPLNSAVQFEAGTVTGALGADVGTGSTTEVVALIKNIRIPYNVISIRVFVNLPNANLDVPETDPHFVTSLSFLTHAAGHDHHALPSTMVNLTDTLKALNIRDDNFSINLVAVPQPGVAVESSGGVTPESIEVAVI,seq_fd80b6e2bc0cced8,1.35,0.13033376849500614,s^(-1),wildtype,SABIO, +fold1_WT_idx003799,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3799,1.14.20.1,Streptomyces clavuligerus,penicillin g,CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(=N)[nH]1,MPGVDISFLKKSGRRTMAAAAVIALLGGCGADAGSEPATTAASTTAPSAATDAATAEFAALEQRFGARLGVYAVDTTSGAVVAYRADERFGMASTFKGLACGALLREHPLSSGYFDQVVRYSREEVVSYSPVTETRVDTGMTVAELCHATITVSDNTAGNQILKLLGGPAGFTAFLRSLGDEVSRLDRWETELNEVPPGEERDTTTPAAVAANYRALVLGDVLAEPERAQLRDWLVANTTGDQRIRAGVPAGWTVGDKTGGGSHGGNNDVAVAWTETGDPIVIALLSHRTDPAAKADNALLAEATRAVVTALR,seq_ef3ced9445dcd275,5.0,0.6989700043360189,s^(-1),wildtype,BRENDA,N304R/R306L +fold1_WT_idx003811,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3811,1.14.99.1,Homo sapiens,arachidonate,N=C(N)NCCC[C@H](N)C(=O)O,MSSKPQSIGVIGAPFSKGQPRGGVEEGPTVLRKAGLLEKLKELECDVKDYGDLSFADNLDDSPFQIVKNPRCVGKASEKLADVVAEVKKTGRISLVLGGDHSLAIGSISGHARVHPDLCVIWVDAHTDINTPLTTKTGNLHGQPVSFLLKELKEKMPEVPGFYWVAPCISAKDIVYIGLRDVDPGEHYILKTLGIKYFSMTEVDKLGIGKVMEETFSYLLGRKKRPIHLSFDVDGLDPSFTPATGTPVQGGLTYREGLYITEEIYKTGLLSGLDIMEVNPSLGKTPEEVTRTVNTTVAITMACFGVAREGNHKPIDYLSPPK,seq_09fbd40d58f918b8,1283.3335,3.1083395311907154,s^(-1),wildtype,SABIO, +fold1_WT_idx003815,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3815,1.14.99.1,Homo sapiens,arachidonate,N=C(N)NCCC[C@H](N)C(=O)O,MSSKPKPIEIIGAPFSKGQPRGGVEKGPAALRKAGLVEKLKETEYNVRDHGDLAFVDVPNDSPFQIVKNPRSVGKANEQLAAVVAETQKNGTISVVLGGDHSMAIGSISGHARVHPDLCVIWVDAHTDINTPLTTSSGNLHGQPVAFLLKELKGKFPDVPGFSWVTPCISAKDIVYIGLRDVDPGEHYIIKTLGIKYFSMTEVDKLGIGKVMEETFSYLLGRKKRPIHLSFDVDGLDPVFTPATGTPVVGGLSYREGLYITEEIYKTGLLSGLDIMEVNPTLGKTPEEVTRTVNTAVALTLSCFGTKREGNHKPETDYLKPPK,seq_44a3a3d61c09ecbb,250.0,2.3979400086720375,s^(-1),wildtype,SABIO, +fold1_MD_idx003819,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,3819,1.16.1.7,Paracoccus denitrificans,nadh,CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O,MDTTVPTFSLAELQQGLHQDEFRRCLRDKGLFYLTDCGLTDTELKSAKDLVIDFFEHGSEAEKRAVTSPVPTMRRGFTGLESESTAQITNTGSYSDYSMCYSMGTADNLFPSGDFERIWTQYFDRQYTASRAVAREVLRATGTEPDGGVEAFLDCEPLLRFRYFPQVPEHRSAEEQPLRMAPHYDLSMVTLIQQTPCANGFVSLQAEVGGAFVDLPYRPDAVLVFCGAIATLVTGGQVKAPRHHVAAPRRDQIAGSSRTSSVFFLRPNADFTFSVPLARECGFDVSLDGETATFQDWIGGNYVNIRRTSKA,seq_bed69348ace6daa8,0.057,-1.2441251443275085,s^(-1),wildtype,SABIO, +fold1_WT_idx003834,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3834,1.18.1.2,Bacillus subtilis,nadph,N=c1nc(O)c2nc(CNc3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,MSYSFMSPPNAARFVLSNATVPAVTVVGFTGPSSEGLMKADIVVADGLIKDILPAGTAPAELAKADMRDGMVWPTFADMHTHLDKGHIWERRANPDGSFMGALDAVRSDREANWSAADVRKRMEFSLRAAYAHGTSLIRTHLDSLAPQHRISFEVFSEVREAWKDKIALQAVALFPLDFMVDDAFFADLTTVVREAGGLLGGVTQMNPDIDAQLDKLIRAAAANGLDIDLHVDETEDREVLTLKAIAAAVLRNGFTGKVTAGHCCSLARQDENVAAATIDLVAKAGISIVALPMCNMYLQDRHPGRTPRWRGVTLLHELAAAGVPTAVASDNTRDPFYAYGDLDPVEVFREAVRILHLDHPLDTAARVVTTSPASILGRPDIGRIAVGGPADLVLFSARRWSEFLSRPQSDRVVLRKGKVIDRSLPDYRELDTVIGA,seq_cdba9bbff55beb62,6.4,0.8061799739838872,s^(-1),wildtype,BRENDA, +fold1_WT_idx003835,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3835,1.18.1.2,Zea mays,nadph,N=c1nc(O)c2[nH]c(=O)cnc2[nH]1,MSYSFMSPPNAARFVLSNATVPAVTVVGFTGPSSEGLMKADIVVADGLIKDILPAGTAPAELAKADMRDGMVWPTFADMHTHLDKGHIWERRANPDGSFMGALDAVRSDREANWSAADVRKRMEFSLRAAYAHGTSLIRTHLDSLAPQHRISFEVFSEVREAWKDKIALQAVALFPLDFMVDDAFFADLTTVVREAGGLLGGVTQMNPDIDAQLDKLIRAAAANGLDIDLHVDETEDREVLTLKAIAAAVLRNGFTGKVTAGHCCSLARQDENVAAATIDLVAKAGISIVALPMCNMYLQDRHPGRTPRWRGVTLLHELAAAGVPTAVASDNTRDPFYAYGDLDPVEVFREAVRILHLDHPLDTAARVVTTSPASILGRPDIGRIAVGGPADLVLFSARRWSEFLSRPQSDRVVLRKGKVIDRSLPDYRELDTVIGA,seq_cdba9bbff55beb62,0.46,-0.3372421683184259,s^(-1),wildtype,SABIO, +fold1_MD_idx003850,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,3850,1.2.1.10,Burkholderia xenovorans LB400,nad+,CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O,MDTTVPTFSLAELQQGLHQDEFRRCLRDKGLFYLTDCGLTDTELKSAKDLVIDFFEHGSEAEKRAVTSPVPTMRRGFTGLESESTAQITNTGSYSDYSMCYSMGTADNLFPSGDFERIWTQYFDRQYTASRAVAREVLRATGTEPDGGVEAFLDCEPLLRFRYFPQVPEHRSAEEQPLRMAPHYDLSMVTLIQQTPCANGFVSLQAEVGGAFTDLPYRPDAVLVFCGAIATLVTGGQVKAPRHHVAAPRRDQIAGSSRTSSVFFLRPNADFTFSVPLAREYGFDVSLDGETATFQDWIGGNYVKIRRTSKA,seq_96ecaaeda4dde66e,0.046,-1.337242168318426,s^(-1),wildtype,SABIO, +fold1_WT_idx003856,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3856,1.2.1.10,Burkholderia xenovorans,coenzyme a,O=P([O-])([O-])OP(=O)([O-])[O-],GGIAEMSGAEPDVRRITDRLDECGNSTKAFTKGFAVGSAALAGYLLFSSFMEEMSAQLPGKMEFRTVDLAKPEVFTAGLLGAAVVFLFASLAMTAVGRAAQQVVGEVRRQFREHPGIMSGTEKPEYERCVALVATAALRQMVLPGLLPVLAPILIGVVFREIGTLTAQPLLGLECAAGLLMVATITGVLMALFMNNAGGAWDNA,seq_8fd5e03809dea6f6,184.5,2.2659963704950794,s^(-1),wildtype,SABIO, +fold1_WT_idx003859,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3859,1.2.1.11,Haemophilus influenzae,phosphate,[Mg+2],MGRVYYGGVERTYLYRGRILNLALEGRYEIVEHKPAVAVIALREGRMLFVRQMRPAVGLAPLEIPAGLIEPGEDPLEAARRELAEETGLSGDLTYLFSYFVSPGFTDEKTHVFLAENLKEVEAHPDEDEAIEVVWMRPEEALERHQRGEVEFSATGLVGVLYYHAFLRGR,seq_68a518e7d8ef3ed8,7.34,0.8656960599160706,s^(-1),wildtype,SABIO, +fold1_MD_idx003888,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,3888,1.2.1.12,Saccharomyces cerevisiae,nad+,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MKIVLVLYDAGKHAADEEKLYGCTENKLGIANWLKDQGHELITTSDKEGETSELDKHIPDADIIITTPFHPAYITKERLDKAKNLKLVVVAGVGSDHIDLDYINQTGKKISVLEVTGSNVVSVAEHVVMTMLVLVRNFVPAHEQIINHDWEVAAIAKDAYDIEGKTIATIGAGRIGYRVLERLLPFNPKELLYYNYQALPKEAEEKVGARRVENIEELVAQADIVTVNAPLHAGTKGLINKELLSKFKKGAWLVNTARGAICVAEDVAAALESGQLRGYGGDVWFPQPAPKDHPWRDMRNKYGAGNAMTPHYSGTTLDAQTRYAEGTKNILESFFTGKFDYRPQDIILLNGEYVTKAYGKHDKK,seq_0daf8fb9ec6f87c8,0.21,-0.6777807052660807,s^(-1),wildtype,SABIO, +fold1_WT_idx003889,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3889,1.2.1.12,Saccharomyces cerevisiae,nad+,Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(O)nc1=N,MKMIEVVAAIIERDGKILLAQRPAQSDQAGLWEFAGGKVEPDESQRQALVRELREELGIEATVGEYVASHQREVSGRIIHLHAWHVPDFHGTLQAHEHQALVWCSPEEALQYPLAPADIPLLEAFMALRAARPAD,seq_d8d2e2676e243906,51.7,1.7134905430939424,s^(-1),wildtype,SABIO, +fold1_WT_idx003896,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3896,1.2.1.12,Saccharomyces cerevisiae,nad+,Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)nc1O,MIVVLVDPRRPTLVPVEAIEFLRGEVQYTEEMPVAVPWSLPAARSAHAGNDAPVLLSSDPNHPAVITRLAAGARLISAPDSQRGERLVDAVAMMDKLRTAGPWESEQTHDSLRRYLLEETYELLDAVRSGSVDQLREELGDLLLQVLFHARIAEDASQSPFTIDDVADTLMRKLGNRAPGVLAGESISLEDQLAQWEAAKASEKARKSVADDVHTGQPALALAQKVIQRAQKAGLPAHLIPDEITSVSVSADVDAENTLRTAVLDFIDRLRCAERAIAVARRGSNVAEQLDVTPLGVITEQEWLAHWPTAVNDSRGGSKKRKGMR,seq_73e80b6fe76fd792,0.9733333,-0.011738418144343114,s^(-1),wildtype,SABIO, +fold1_MD_idx003901,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,3901,1.2.1.12,Saccharomyces cerevisiae,nad+,O=C[O-],MKIVLVLYDAGKHAADEEKLYGCTENKLGIANWLKDQGHELITTSDKEGETSELDKHIPDADIIITTPFHPAYITKERLDKAKNLKLVVVAGVGSDHIDLDYINQTGKKISVLEVTGSNVVSVAEHVVMTMLVLVRNFVPAHEQIINHDWEVAAIAKDAYDIEGKTIATIGAGRIGYRVLERLLPFNPKELLYYDYQALPKEAEEKVGARRVENIEELVAQADIVTVNAPLHAGTKGLINKELLSKFKKGAWLVNTARGAICVAEDVAAALESGQLRGYGGDVWFPQPAPKDHPWRDMRNKYGAGNAMTPHYSGTTLDAQTRYAEGTVNILESFFTGKFDYRPQDIILLNGEYVTKAYGKHDKK,seq_f7ad47519466f5ad,6.8,0.8325089127062363,s^(-1),wildtype,SABIO, +fold1_WT_idx003905,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3905,1.2.1.12,Saccharomyces cerevisiae,nad+,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MERDGDQAGHGPRHGSAGNGRELESPAAASLLAPMDLGEEPLEKAERARPAKDPNTYKVLSLVLSVCVLTTILGCIFGLKPSCAKEVKSCKGRCFERTFSNCRCDAACVSLGNCCLDFQETCVEPTHIWTCNKFRCGEKRLSRFVCSCADDCKTHNDCCINYSSVCQDKKSWVEETCESIDTPECPAEFESPPTLLFSLDGFRAEYLHTWGGLLPVISKLKNCGTYTKNMRPMYPTKTFPNHYSIVTGLYPESHGIIDNKMYDPKMNASFSLKSKEKFNPLWYKGQPIWVTANHQEVKSGTYFWPGSDVEIDGILPDIYKVYNGSVPFEERILAVLEWLQLPSHERPHFYTLYLEEPDSSGHSHGPVSSEVIKALQKVDRLVGMLMDGLKDLGLDKCLNLILISDHGMEQGSCKKYVYLNKYLGDVNNVKVVYGPAARLRPTDVPETYYSFNYEALAKNLSCREPNQHFRPYLKPFLPKRLHFAKSDRIEPLTFYLDPQWQLALNPSERKYCGSGFHGSDNLFSNMQALFIGYGPAFKHGAEVDSFENIEVYNLMCDLLGLIPAPNNGSHGSLNHLLKKPIYNPSHPKEEGFLSQCPIKSTSNDLGCTCDPWIVPIKDFEKQLNLTTEDVDDIYHMTVPYGRPRILLKQHHVCLLQQQQFLTGYSLDLLMPLWASYTFLRNDQFSRDDFSNCLYQDLRIPLSPVHKCSYYKSNSKLSYGFLTPPRLNRVSNHIYSEALLTSNIVPMYQSFQVIWHYLHDTLLQRYAHERNGINVVSGPVFDFDYDGRYDSLEILKQNSRVIRSQEILIPTHFFIVLTSCKQLSETPLECSALESSAYILPHRPDNIESCTHGKRESSWVEELLTLHRARVTDVELITGLSFYQDRQESVSELLRLKTHLPIFSQED,seq_1c8cf6107c3170be,16.0,1.2041199826559248,s^(-1),wildtype,SABIO, +fold1_MD_idx003912,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,3912,1.2.1.12,Oryza sativa,d-glyceraldehyde 3-phosphate,O=C[O-],MKIVLVLYDAGKEAADEEKLYGCTENKLGIANWLKDQGHELITTSDKEGETSELDKHIPDADIIITTPFHPAYITKERLDKAKNLKLVVVAGVGSDHIDLDYINQTGKKISVLEVTGSNVVSVAEHVVMTMLVLVRNFVPAHEQIINHDWEVAAIAKDAYDIEGKTIATIGAGRIGYRVLERLLPFNPKELLYYDYQALPKEAEEKVGARRVENIEELVAQADIVTVNAPLHAGTKGLINKELLSKFKKGAWLVNTARGAICVAEDVAAALESGQLRGYGGDVWFPQPAPKDHPWRDMRNKYGAGNAMTPHYSGTTLDAQTRYAEGTKNILESFFTGKFDYRPQDIILLNGEYVTKAYGKHDKK,seq_c0ff9f96a7796a41,0.55,-0.2596373105057561,s^(-1),wildtype,SABIO, +fold1_WT_idx003913,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3913,1.2.1.12,Oryza sativa,d-glyceraldehyde 3-phosphate,O=[N+]([O-])c1ccc(OP(=O)(O)Oc2ccc([N+](=O)[O-])cc2)cc1,MSFRFGQHLIKPSVVFLKTELSFALVNRKPVVPGHVLVCPLRPVERFRDMSPEEVADLFQAAQRVGTVVEKHFQGTSLTFSMQDGPEAGQTVKHVHVHILPRKAGDFHRNDSIYDALEKHDREDKDSPALWRSEEEMAAEAAALRVYFQ,seq_4458774c1714f52d,17.33333,1.2388820053969591,s^(-1),wildtype,SABIO, +fold1_WT_idx003917,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3917,1.2.1.12,Oryza sativa,3-phospho-d-glyceroyl phosphate,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MTKEEIADKKRKVVDEEVIEKKKSKKHKKDKKDKKEKKDKKHKKHKKEKKGEKEVEVPEKESEKKPEPTSAVASEFYVQSEALTSLPQSDIDEYFKENEIAVEDSLDLALRPLLSFDYLSLDSSIQAEISKFPKPTPIQAVAWPYLLSGKDVVGVAETGSGKTFAFGVPAISHLMNDQKKRGIQVLVISPTRELASQIYDNLIVLTDKVGMQCCCVYGGVPKDEQRIQLKKSQVVVATPGRLLDLLQEGSVDLSQVNYLVLDEADRMLEKGFEEDIKNIIRETDASKRQTLMFTATWPKEVRELASTFMNNPIKVSIGNTDQLTANKRITQIVEVVDPRGKERKLLELLKKYHSGPKKNEKVLIFALYKKEAARVERNLKYNGYNVAAIHGDLSQQQRTQALNEFKSGKSNLLLATDVAARGLDIPNVKTVINLTFPLTVEDYVHRIGRTGRAGQTGTAHTLFTEQEKHLAGGLVNVLNGANQPVPEDLIKFGTHTKKKEHSAYGSFFKDVDLTKKPKKITFD,seq_f65b4751f85c53c9,3.25,0.5118833609788744,s^(-1),wildtype,SABIO, +fold1_WT_idx003919,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3919,1.2.1.13,Spinacia oleracea,"glycerate 1,3-bisphosphate",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MDIFRVLTRGASVKKESGPKAKAADYSVINGNDENHKEDNNESQIVKELDFFRNKRIISKVEDDREKTTENDSPNKEEKSGNDDGLIKPVITNTVEASALRKSYKGNVSGIDIPLPIGSFEDLISRFSFDKRLLNNLIENGFTEPTPIQCECIPVALNNRDVLACGPTGSGKTLAFLIPLVQQIIDDKQTAGLKGLIISPTKELANQIFIECFKLSYKIFLEKKRPLQVALLSKSLGAKLKNKVVSDKKYDIIISTPLRLIDVVKNEALDLSKVKHLIFDEADKLFDKTFVEQSDDILSACREPSLRKAMFSATIPSNVEEIAQSIMMDPVRVIIGHKEAANTNIEQKLIFCGNEEGKLIAIRQLVQEGEFKPPIIIFLESITRAKALYHELMYDRINVDVIHAERTALQRDRIIERFKTGELWCLICTDVLARGIDFKGVNLVINYDVPGSSQAYVHRIGRTGRGGRSGKAITFYTKQDSVAIKPIINVMKQSGCEVSEWMDKMAKMTRKEKESIKNGKAHKERKQITTVPKMDKAKRRRQQEMIAASKRRKNEELSKKHFSK,seq_21df229aeb9328f4,0.25,-0.6020599913279624,s^(-1),wildtype,SABIO, +fold1_WT_idx003929,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3929,1.2.1.19,Escherichia coli,4-aminobutanal,O=C(O)C(=O)/C=C/C=C(\O)c1ccc(Cl)cc1,MTELSESTTSKFVTINEKGLSNFRIHLNDAGQGEAVIMLHGGGPGAGGWSNYYRNIGPFVAAGYRVILPDAPGFNKSDAVVMDEQRGLVNARAVKGMMDALGIDKAHLVGNSMGGAGALNFALEYPERTGKVILMGPGGLGASLFNPMPMEGIKLLFKLYAEPSLETLKQMLNVFMFDQSLITDELLQGRWANIQRNPEHLKNFILSAQKVPLSAWDVSPRLGEIKAKTLVTWGRDDRFVPLDHGLKLVANMPDAQLHVFPRCGHWAQWEHADAFNRLTLDFLANG,seq_9d4775ceecd5be94,3.13,0.49554433754644844,s^(-1),wildtype,SABIO, +fold1_MD_idx003940,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,3940,1.2.1.26,Acinetobacter baylyi,propanal,O=Cc1ccccn1,MTKKIKCALIGPGNIGTDLLAKLQRSPVLEPIWMVGIDPESDGLKRAREMGIKTTADGVDGLIPHMQADGVQIVFDATSAYVHADNSRKVNALGALMIDLTPAAIGPFCVPTVNLKEHVGKGEMNVNMVTCGGQATIPMVAAVSRVQPVAYGEIVATVSSKSAGPGTRKNFDEFTRTTAGAVEKVGGAKKGKAIIILNPAEPPLIMRDTVHCLLESEPDQAKITESIHAMIKEVQKYVPGYKLVNGPVFDGLRVSVYLEVEGLGDYLPKYAGNLDIMTAAAARTAEMFAEEILAGQLTLQPVHA,seq_5568ab44b1e33532,2.4,0.38021124171160603,s^(-1),wildtype,SABIO, +fold1_MD_idx003942,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,3942,1.2.1.26,Acinetobacter baylyi,nad+,CC=O,MTKKIKCALIGPGNIGTDLLAKLQRSPVLEPIWMVGIDPESDGLKRAREMGIKTTADGVDGLIPHMQADGVQIVFDATSAYVHADNSRKVNALGALMIDLTPAAIGPFCVPTVNLKEHVGKGEMNVNMVTCGGQATIPMVAAVSRVQPVAYGEIVATVSSKSAGPGTRKNIDEFTRTTAGAVEKVGGAKKGKAIIILNPAEPPLIMRATVHCLLESEPDQAKITESIHAMIKEVQKYVPGYKLVNGPVFDGLRVSVYLEVEGLGDYLPKYAGNLDIMTAAAARTAEMFAEEILAGQLTLQPVHA,seq_149d69f3c81137ab,7.6,0.8808135922807914,s^(-1),wildtype,SABIO, +fold1_WT_idx003947,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3947,1.2.1.26,Azospirillum brasilense,nadp+,Cc1ncc(COP(=O)(O)O)c(C=O)c1O,MAGQTIIVSGLNPAAILQSTIGGGASPTAAAAENGTRKVIPLSRDALQDFMLSIITQKLQDEKQPFYVLDLGEVVSLMDQWKSSLPNIRPFYAVKCNPEPSFLSILSAMGSNFDCASRAEIEYVLALGISPDRIVFANPCKPESDIIFAAKVGVNLTTYDSEDEVYKIRKHHPKSELLPRIKPMFDGNARCPMGPKYGALPEEVEPLLRAAQAARLTVSGVSFHIGSGDADSNAYLGAIAAAKEVFETAAKLGMSKMTVLDVGGGFTSGHQFTTAAVAVKSALKQHFDDEPELTIIAEPGRFFAETAFTLATTVIGKRVRGELREYWINDGLYGSMNCVLYDHATVNATPLAVLSNRTNVTCGGSKTFPTTVFGPTCDALDTVLRDYQLPELQVNDWLVFPNMGAYTKAAGSNFNGFNTSTIVTHLAYTYPS,seq_dc744d4286815ed7,77.78,1.8908679388114409,s^(-1),wildtype,SABIO, +fold1_MD_idx003956,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,3956,1.2.1.27,Bacillus subtilis,nad+,O=C(O)CCC(=O)C(=O)O,MQNSALKAWLDSSYLSGANQSWIEQLYEDFLTDPDSVDANWRSTFQQLPGTGVKPDQFHSQTREYFRRLAKDASRYSSTISDPDTNVKQVKVLQLINAYRFRGHQHANLDPLGLWQQDKVADLDPSFHDLTEADFQETFNVGSFASGKETMKLGELLEALKQTYCGPIGAEYMHITSTEEKRWIQQRIESGRATFNSEEKKRFLSELTAAEGLERYLGAKFPGAKRFSLEGGDALIPMLKEMIRHAGNSGTREVVLGMAHRGRLNVLVNVLGKKPQDLFDEFAGKHKEHLGTGDVKYVMGFSSDFQTDGGLVHLALAFNPSHLEIVSPVVIGSVRARLDRLDEPSSNKVLPITIHGDAAVTGQGVVQETLNMSKARGYEVGGTVRIVINNQVGFTTSNPLDARSTPYCTDIGKMVQAPIFHVNADDPEAVAFVTRLALDFRNTFKRDVFIDLVCYRRHGHNEADEPSATQPLMYQKIKKHPTPRKIYADKLEQEKVATLEDATEMVNLYRDALDAGDCVVAEWRPMNMHSFTWSPYLNHEWDEEYPNKVEMKRLQELAKRISTVPEAVEMQSRVAKIYGDRQAMAAGEKLFDWGGAENLAYATLVDEGIPVRLSGEDSGRGTFFHRHAVIHNQSNGSTYTPLQHIHNGQGAFRVWDSVLSEEAVLAFEYGYATAEPRTLTIWEAQFGDFANGAQVVIDQFISSGEQKWGRMCGLVMLLPHGYEGQGPEHSSARLERYLQLCAEQNMQVCVPSTPAQVYHMLRRQALRGMRRPLVVMSPKSLLRHPLAVSSLEELANGTFLPAIGEIDELDPKGVKRVVMCSGKVYYDLLEQRRKNNQHDVAIVRIEQLYPFPHKAMQEVLQQFAHVKDFVWCQEEPLNQGAWYCSQHHFREVIPFGASLRYAGRPASASPAVGYMSVHQKQQQDLVNDALNVE,seq_35ef1e80bddb665e,0.099,-1.00436480540245,s^(-1),wildtype,SABIO, +fold1_WT_idx003959,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3959,1.2.1.27,Bacillus subtilis,nad+,NCCCC[C@H](N)C(=O)O,MGDHDVALCHVSRYNHANYWAFVPLPTVSDDTGCDSLHHDSASERIRMAPPASASKAGAAEERLHPYERRLLDQYQIHLQPANRNPLSRADSAAGREETAQTPAQVQMVPVVAVADSTSDQHASVASSQDLVDLFFLEGSQAVDGLCFSPYPIYGWRTAEERRAAVCEVFKTYNVVTRLPASPAALAAAQRRYSRHRHSAIAPINKSAIETREQYWRRLSNLYTQKGVKDAASAADAAATTATNGAVPAAPAYEPEDPFYIIDLGRVVEQMARWRHELPMVRPYFAVKSNPQPAVLEVLSALGAGFDCASKEEIHMVLGRQLVASPDDIIFANPCKQLGDLREAQACGVTYVTVDNPLEMEKISRLMPSAHAIIRIKTNDSKAQCSFSTKFGAPLEDVEGLLEAARQFNVTVCGVSFHVGSGNDDQSAYVSAVRDAYQVFQQAVQYGFKCTILDIGGGFPGTEVVEGSGNTSFEAIARTIRPVLAELFGGGDVTIISEPGRYFTAASHALLMNVFASRTLRLSDVEVSRQAFQSVVSMDEPEEYQYYVNDGLYHSFNCILFDHAHPTLLLLNDGDGADGVESGTEAAAVCSEEEGETSLSGPLANDPLFMSAWDRRRSFARRPLRITTIFGPTCDSMDCILKKQPFPEMKLGDWLLVPDMGSYTTAAAGFFNGFATRRLEWVSSVDLCARPRPVYTREGNTLRCVSE,seq_0692a6c8a6ff9316,0.31,-0.5086383061657274,s^(-1),wildtype,BRENDA, +fold1_WT_idx003963,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3963,1.2.1.3,Homo sapiens,acetaldehyde,NCCCC[C@H](N)C(=O)O,MRKEPYDFPLDDYISREEFNKIKKFSRDKETPFLIVDLQKIERSYDELVEHMPFAKIHYAVKANPLDKVVLALKRKGSNFDVATIYELDQLIRLGVEPERISYGNTIKKEKDIAYAYDNGVRLFVTDSESDLKKLARRAPGSRVFFRILTESDGADWPLSRKFGSHPDLIYKLILKAEKLGLEPYGLSFHVGSQQRDIGQWDNAIAKCKYLFEAVAEKGIHLKMINLGGGFPAKYQSQAHDLETYAHEIRRFLHEDFGEELPEILIEPGRSLVADAGIIVSEVIMIAKKARFNQYKWVYLDIGKFGGLIETLDECIKYPIFCDKKGCAEEVILAGPTCDSMDILYEHHKYSFPHTMRDGNRVYIFTTGAYTQSYSSICFNGFPPLKAYVI,seq_83d8eb527eae4243,0.24,-0.619788758288394,s^(-1),wildtype,SABIO, +fold1_WT_idx003965,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3965,1.2.1.3,Homo sapiens,acetaldehyde,NCCCC[C@H](N)C(=O)O,MATQRIRDFLAKHRSEGPCLIVDLDIIRENYLNFEKALPQSRIFYAIKANPAPEILNLLASLGSSFDAASVAEIEMALKAGATSDRISFGNTIKKERDIAQAYALGISLYAVDCVEEVEKIARAAPGVRVFCRVLTDGKGAEWPLSRKFGCVPAMAVDVLRRAHQLGLQAYGVSFHVGSQQTDLSAWDRALSDAATVFRHLEHEGISLKLVNMGGGFPTRYLKDVPTTQAYGTVVFDSLKKYFGNRIPETIIEPGRGMVGNAGVIRTEVVLISKKADNDNIRWVYLDVGKFNGLTETMDEAIRYPIETPHDDKAMEPCILAGPTCDSADVLYEKTPYLLPLSLTVGDELLIHGTGAYTATYASVAFNGFEPLPSYVI,seq_ff648dc187250e69,0.3,-0.5228787452803376,s^(-1),wildtype,SABIO, +fold1_WT_idx003966,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3966,1.2.1.3,Homo sapiens,acetaldehyde,Cc1ncc(COP(=O)(O)O)c(C=O)c1O,MMEYWIRRALEVVKTPFLLFDLSVVEKKYLEMKAALKKADIYYAVKANSHPRIISLLARLGSNFDVASKGEIEKLLALGVDGKRMSFGNTIKREEDIAFAYKNGIRLFAVDSEMEVEKVAINAPGSFVFVRVETDGADADWPLSRKFGTNPEHALQLLSYASKMKLIPAGLSFHVGSQNLNPESWKKAIEIAGRVFKKAMRSGLNLFLLNVGGGFPVQHTKPIPSMEEIGKAIEEAIDENLWFVHNLKVIAEPGRYMVGEAGWLVTKVLLKSERSGEKWVYIDAGVFHGLAETIQNFEYEIRVLGKEREELEEYHLAGPTCDSVDVIYDRIFLPKSITLNDLVCFINAGAYTVEYNTRFNGIEPPKMVFIEELTEISIEEKIKTRVLD,seq_5f5cd60c0bcccf7c,1.5,0.17609125905568124,s^(-1),wildtype,SABIO, +fold1_WT_idx003970,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3970,1.2.1.3,Homo sapiens,propanal,N=C(N)NCCC[C@H](N)C(=O)O,MSEREVLQKINSPEGKEDRIIGKHVFGNLYDIDAERLNDKEFLEKLVLEAVDIAHMKLVEIKAWSFGGKKGGVSVIALVEESHIALHTWNEYNYATLDVYTCGEDSDPQSAFAHIVNALNPKRYQMFYADRSSQ,seq_8dfd6f238e844278,2.6,0.414973347970818,s^(-1),wildtype,SABIO, +fold1_WT_idx003974,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3974,1.2.1.3,Homo sapiens,propanal,N[C@H](CCC[C@H](N)C(=O)O)C(=O)O,MDYFNYQDDGQLWAEEVSLTSLAEQYGTPLYVYSRATLERHWHAFDRSVEGHPHLVCYAVKANSNLGVLNTLARLGSGFDIVSGGELERVLAAGGDPRKVVFSGVGKTEAEMRRALELNIKCFNVESEPELERLNRVAGELGVKAPISLRINPDVDAQTHPYISTGLRDNKFGIAFDRAPAVYQFAQSLANLNVQGIDCHIGSQLTAIEPFIDATDRLLALIDDLKEQGINIRHLDVGGGLGVVYRNELPPQPSEYAKALLGRLENHQDLELIFEPGRAIAANAGVLLTKVEFLKHTEHKNFAIIDAAMNDLMRPALYQAWQDIVPVQPRQGEAVTYDLVGPICETGDFLGKDRSLVLAENDLLAVRSAGAYGFVMSSNYNTRVRAAEVMVDGKQHYLVRQREELRSLWELEHILPE,seq_aef5b84e57f93753,5.9,0.7708520116421442,s^(-1),wildtype,SABIO, +fold1_MD_idx003975,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,3975,1.2.1.3,Homo sapiens,propanal,O=CCCC(=O)O,MTMMTATQALSVNPATGQTLAAMPWANAQEIEHALSLAASGFKKWKMTSVAQRAQTLRDIGQALRAHAEEMAQCITREMGKPIKQARAEVTKSAALCDWYAEHGPAMLNPEPTLVENQQAVIEYRPLGVILAIMPWNFPLWQVLRGAVPILLAGNSYLLKHAPNVTGCAQMIARILAEAGTPAGVYGWVNANNEGVSQMINDPRIAAVTVTGSVRAGAAIGAQAGAALKKCVLELGGSDPFIVLNDADLELAVKAAVAGRYQNTGQVCAAAKRFIVEEGIAQAFTDRFVAAAAALKMGDPLVEENDLGPMARFDLRDELHQQVQASVAEGARLLLGGEKIAGEGNYYAATVLADVTPDMTAFRQELFGPVAAITVAKDAAHALALANDSEFGLSATIFTADDTLAAEMAARLECGGVFINGYSASAARVAFGGVKKSGFGRELSHFGLHEFCNVQTVWKNRV,seq_96d658de601d4d28,0.3,-0.5228787452803376,s^(-1),wildtype,SABIO, +fold1_MD_idx003981,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,3981,1.2.1.3,Rattus norvegicus,propanal,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MTMMTATQALSVNPATGQTLAAMPWANAQEIEHALSLAASGFKKWKMTSVAQRAQTLRDIGQALRAHAEEMAQCITREMGKPIKQARAEVTKSAALCDWYAEHGPAMLNPEPTLVENQQAVIEYRPLGVILAIMPWNFPLWQVLRGAVPILLAGNSYLLAHAPNVTGCAQMIARILAEAGTPAGVYGWVNANNEGVSQMINDPRIAAVTVTGSVRAGAAIGAQAGAALKKCVLELGGSDPFIVLNDADLELAVKAAVAGRYQNTGQVCAAAKRFIVEEGIAQAFTDRFVAAAAALKMGDPLVEENDLGPMARFDLRDELHQQVQASVAEGARLLLGGEKIAGEGNYYAATVLADVTPDMTAFRQELFGPVAAITVAKDAAHALALANDSEFGLSATIFTADDTLAAEMAARLECGGVFINGYSASDARVAFGGVKKSGFGRELSHFGLHEFCNVQTVWKNRV,seq_f086f27f6b51e20a,39.0,1.5910646070264993,s^(-1),wildtype,SABIO, +fold1_WT_idx003982,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3982,1.2.1.3,Homo sapiens,nad+,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MSENLQLSAEEMRQLGYQAVDLIIDHMNHLKSKPVSETIDSDILRNKLTESIPENGSDPKELLHFLNRNVFNQITHVDHPHFLAFVPGPNNYVGVVADFLASGFNVFPTAWIAGAGAEQIELTTINWLKSMLGFPDSAEGLFVSGGSMANLTALTVARQAKLNNDIENAVVYFSDQTHFSVDRALKVLGFKHHQICRIETDEHLRISVSALKKQIKEDRTKGKKPFCVIANAGTTNCGAVDSLNELADLCNDEDVWLHADGSYGAPAILSEKGSAMLQGIHRADSLTLDPHKWLFQPYDVGCVLIRNSQYLSKTFRMMPEYIKDSETNVEGEINFGECGIELSRRFRALKVWLSFKVFGVAAFRQAIDHGIMLAEQVEAFLGKAKDWEVVTPAQLGIVTFRYIPSELASTDTINEINKKLVKEITHRGFAMLSTTELKEKVVIRLCSINPRTTTEEMLQIMMKIKALAEEVSISYPCVAE,seq_1c2904906609aae6,6.7,0.8260748027008264,s^(-1),wildtype,SABIO, +fold1_MD_idx003984,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,3984,1.2.1.3,Homo sapiens,nad+,O=CCCC(=O)O,MTMMTATQALSVNPATGQTLAAMPWANAQEIEHALSLAASGFKKWKMTSVAQRAQTLRDIGQALRAHAEEMAQCITREMGKPIKQARAEVTKSAALCDWYAEHGPAMLNPEPTLVENQQAVIEYRPLGVILAIMPWNAPLWQVLRGAVPILLAGNSYLLKHAPNVTGCAQMIARILAEAGTPAGVYGWVNANNEGVSQMINDPRIAAVTVTGSVRAGAAIGAQAGAALKKCVLELGGSDPFIVLNDADLELAVKAAVAGRYQNTGQVCAAAKRFIVEEGIAQAFTDRFVAAAAALKMGDPLVEENDLGPMARFDLRDELHQQVQASVAEGARLLLGGEKIAGEGNYYAATVLADVTPDMTAFRQELFGPVAAITVAKDAAHALALANDSEFGLSATIFTADDTLAAEMAARLECGGVFINGYSASDARVAFGGVKKSGFGRELSHFGLHEFCNVQTVWKNRV,seq_269d69a708f6d2a0,26.0,1.414973347970818,s^(-1),wildtype,SABIO, +fold1_WT_idx003988,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,3988,1.2.1.3,Homo sapiens,nad+,C[C@@](O)(CCOP(=O)(O)OP(=O)(O)O)CC(=O)O,MTVYTASVTAPVNIATLKYWGKRDTKLNLPTNSSISVTLSQDDLRTLTSAATAPEFERDTLWLNGEPHSIDNERTQNCLRDLRQLRKEMESKDASLPTLSQWKLHIVSENNFPTAAGLASSAAGFAALVSAIAKLYQLPQSTSEISRIARKGSGSACRSLFGGYVAWEMGKAEDGHDSMAVQIADSSDWPQMKACVLVVSDIKKDVSSTQGMQLTVATSELFKERIEHVVPKRFEVMRKAIVEKDFATFAKETMMDSNSFHATCLDSFPPIFYMNDTSKRIISWCHTINQFYGETIVAYTFDAGPNAVLYYLAENESKLFAFIYKLFGSVPGWDKKFTTEQLEAFNHQFESSNFTARELDLELQKDVARVILTQVGSGPQETNESLIDAKTGLPKE,seq_eef6f0e7d2e103fc,4.9,0.6901960800285137,s^(-1),wildtype,SABIO, +fold1_MD_idx003992,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,3992,1.2.1.3,Homo sapiens,nad+,O=CCCO,MANVTYTDTQLLIDGEWVDAASGKTIDVVNPATGKPIGRVAHAGIADLDRALAAAQSGFEAWRKVPAHERAATMRKAAALVRERADAIAQLMTQEQGKPLTEARVEVLSAADIIEWFADEGRRVYGRIVPPRNLGAQQTVVKEPVGPVAAFTPWNFPVNQVVRKLSAALATGCSFLVKAPEETPASPAALLRAFVDAGVPAGVIGLVYGDPAEISSYLIPHPVIRKVTFTGSTPVGKQLASLAGLHMKRATMELGGHAPVIVAEDADVALAVAAAGGAKFRNAGQVCISPTRFLVHNSIRDEFTRALVKHAEGLKVGNGLEEGTTLGALANPRQLTRMASVIDNARKVGASIETGGERIGSEGNFFAPTVIANVPLDADVFNNEPFGPVAAIRGFDKLEEAIAEANRLPFGLAGYAFTRSFANVHLLTQRLEVGMLWINQPPEAWPEMPFGGVKDSGYGSEGGPEALEPYLVTKSVTVMAV,seq_f56790002c4efb5f,6.0,0.7781512503836436,s^(-1),wildtype,SABIO, +fold1_MD_idx004011,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,4011,1.2.1.3,Rattus norvegicus,propanal,O=CCP(=O)(O)O,MTNAEVTIAVRHEPMRIAGRLVDTDDRVEVRYPWNDTVVGTVPAGRAEHAREAFAIAAAYQPKLTRYERQKILLATAEALAARKEEISDVITLELGISKADSLYEVGRAFDVFTLAGQMCIRDDGEIFSCDLTPHGKARKIFTMREPLTAISAITPFNHPLNMVAHKVAPAIATNNCVVVKPTELTPMTALLLADILYEAGLPPEMLSVVTGWPADIGMEMITNPHVDLVTFTGSVPVGKLIAANAHYKRQVLELGGNDPLIILNDLSDDDLARAADLAVAGATKNSGQRCTAVKRILCQESVADRFVPLVLERAKRLRFGDPMDRSTDLGTVIHEKAAALFEERVMRAAEEGADILYHPGRSGALLPPIVVDRVPHQSDLVLEATFGPIIPIVRVPDDDDATITLSNSTAFGLSSGVCTNDYRRMQKYIAGLKVGTVNIWEVPGYRIEMSPFGGIKDSGNGYKEGVIEAMKSFTNVKTFSLPWP,seq_69ede50bdafd0194,0.19,-0.721246399047171,s^(-1),wildtype,SABIO, +fold1_WT_idx004015,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,4015,1.2.1.3,Rattus norvegicus,acetaldehyde,CCCCC(=O)C(=O)[O-],MASVHGTTYELLRRQGIDTVFGNPGSNELPFLKDFPEDFRYILALQEACVVGIADGYAQASRKPAFINLHSAAGTGNAMGALSNAWNSHSPLIVTAGQQTRAMIGVEALLTNVDAANLPRPLVKWSYEPASAAEVPHAMSRAIHMASMAPQGPVYLSVPYDDWDKDADPQSHHLFDRHVSSSVRLNDQDLDILVKALNSASNPAIVLGPDVDAANANADCVMLAERLKAPVWVAPSAPRCPFPTRHPCFRGLMPAGIAAISQLLEGHDVVLVIGAPVFRYHQYDPGQYLKPGTRLISVTCDPLEAARAPMGDAIVADIGAMASALANLVEESSRQLPTAAPEPAKVDQDAGRLHPETVFDTLNDMAPENAIYLNESTSTTAQMWQRLNMRNPGSYYFCAAGGLGFALPAAIGVQLAEPERQVIAVIGDGSANYSISALWTAAQYNIPTIFVIMNNGTYGALRWFAGVLEAENVPGLDVPGIDFRALAKGYGVQALKADNLEQLKGSLQEALSAKGPVLIEVSTVSPVK,seq_c23719656edccc45,5.3,0.724275869600789,s^(-1),wildtype,SABIO, +fold1_WT_idx004027,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,4027,1.2.1.3,Equus caballus,p-nitrophenyl acetate,CC(C)C=O,MEKSMVFHVLLVLQLCVHLQSEVQSLATPSEHDFSYSKSVVNATDLPQEEVYDYIVVGGGTAGCPLAATLSLNYSVLVLERGSFPTSYPNVLTQDGFIYNLQQEDDGETPVQRVMSEDGIPTVRGRILGGTSIINAGVYARASISFFSQSGVEWDMDLVNATYEWIEDTIVYKPNAFAWQTVTQQAFLEAGVLPDNGFSLDHVLGTRITGSTFDNNGTRHAADELLNKGDLDNLRVAVHANVEKILISSTFESNLSARGVIFKDSNGTSHRAYVRNQGEVILSAGTMGTPQLLLLSGVGPESYLSSLGIPVVIDHPYVGHFLYDNPRNFINILPPNPVEGSIVTALGIRNNFWQCSISGGPLTVPPYSFFPSQSYPLPNSTFVHIPNKVPGPLSHGFLTLNSSNDVTVGPNVIFNYYSNATDLAHCVSGMKQFGDLLRTDAFEPYKTQDLPGVEGFTFLGVPFPNNQTYDALETFCNDSLASYWHYHGGCIVGKVVDGGLRVRGIDALRVVDSSTFPVTPASHPTGFYLMLGRYMGLQILQERSPWAGISSA,seq_8a1630fc3fac05f0,110.0,2.041392685158225,s^(-1),wildtype,SABIO, +fold1_MD_idx004028,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,4028,1.2.1.36,Homo sapiens,acetaldehyde,CCCCCC=O,MAAKKVFGSAEASNLVTELRRSFDDGVTRGYEWRVTQLKKLMIICDNHEPEIVAALRDDLGKPELESSVYEVSLLRNSIKLALKQLKNWMAPEKAKTSLTTFPASAEIVSEPLGVVLVISAWNYPFLLSIDPVIGAISAGNAVVLKPSTLAPASSALLTKLLEQYLDPSAVRVVEGARTETSALLEQKWDKIFYTGSSKVGRVIMAAAAKHLTPVVLELGGKSPVVVDSDTDLKVTVRRIIVGKWGCNNGQACVSPDYILTTKEYAPKLIDAMKLELEKFYGKNPIESKDMSRIVNSNHFDRLSKLLDEKEVSDKIVYGGEKDRENLKIAPTILLDVPLDSLIMSEEIFGPLLPILTLNNLEESFDVIRSRPKPLAAYLFTHNKKLKERFAATVSAGGIVVNDIAVHLALHTLPFGGVGESGMGAYHGKFSFDAFSHKKAVLYRSLFGDSAVRYPPYSRGKLRLLKALVDSNIFDLFKVLLGLA,seq_c085cfbd81061ba3,8.2,0.9138138523837167,s^(-1),wildtype,SABIO, +fold1_WT_idx004028,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,4028,1.2.1.36,Homo sapiens,acetaldehyde,CC(C)(C)C=O,MEKSMVFHVLLVLQLCVHLQSEVQSLATPSEHDFSYSKSVVNATDLPQEEVYDYIVVGGGTAGCPLAATLSLNYSVLVLERGSFPTSYPNVLTQDGFIYNLQQEDDGETPVQRVMSEDGIPTVRGRILGGTSIINAGVYARASISFFSQSGVEWDMDLVNATYEWIEDTIVYKPNAFAWQTVTQQAFLEAGVLPDNGFSLDHVLGTRITGSTFDNNGTRHAADELLNKGDLDNLRVAVHANVEKILISSTFESNLSARGVIFKDSNGTSHRAYVRNQGEVILSAGTMGTPQLLLLSGVGPESYLSSLGIPVVIDHPYVGHFLYDNPRNFINILPPNPVEGSIVTALGIRNNFWQCSISGGPLTVPPYSFFPSQSYPLPNSTFVHIPNKVPGPLSHGFLTLNSSNDVTVGPNVIFNYYSNATDLAHCVSGMKQFGDLLRTDAFEPYKTQDLPGVEGFTFLGVPFPNNQTYDALETFCNDSLASYWHYHGGCIVGKVVDGGLRVRGIDALRVVDSSTFPVTPASHPTGFYLMLGRYMGLQILQERSPWAGISSA,seq_8a1630fc3fac05f0,164.0,2.214843848047698,s^(-1),wildtype,SABIO, +fold1_MD_idx004035,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,4035,1.2.1.4,Arthrobacter nicotinovorans,formaldehyde,N/C(=C/C=C\C=O)C(=O)O,MAGTNALLMLENFIDGKFLPCSSYIDSYDPSTGEVYCRVPNSGKDEIEAAVKAAREAFPSWSSRSPQERSRVLNQVADLLEQSLEEFAQAESKDQGKTLALARTMDIPASVQNFRFFASSSLHHTSECTQMDHLGCMHYTVRAPVGVAGLISPWNLPLYLLTWKIAPAMAAGNTVIAKPSELTSVTAWMLCKLLDKAGVPPGVVNIVFGTGPRVGEALVSHPEVPLISFTGSQPTAERITQLSAPHCKKLSLELGGKNPAIIFEDANLDECIPATVRSSFANQGEICLCTSRIFVQKSIYSEFLKRFVEATRKWKVGIPSDPLVSIGALISKAHLEKVRSYVKRALAEGAQIWCGEGVDKLSLPARNQAGYFMLPTVITDIKDESCCMTEEIFGPVTCVVPFDSEEEVIERANNVKYGLAATVWSSNVGRVHRVAKKLQSGLVWTNCWLIRELNLPFGGMKSSGIGREGAKDSYDFFTEIKTITVKH,seq_d9c7066067051b0a,1.06,0.02530586526477026,s^(-1),wildtype,SABIO, +fold1_WT_idx004035,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,4035,1.2.1.4,Arthrobacter nicotinovorans,formaldehyde,[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+3],MSKIFDFVKPGVITGDDVQKVFQVAKENNFALPAVNCVGTDSINAVLETAAKVKAPVIVQFSNGGASFIAGKGVKSDVPQGAAILGAISGAHHVHQMAEHYGVPVILHTDHCAKKLLPWIDGLLDAGEKHFAATGKPLFSSHMIDLSEESLQENIEICSKYLERMSKIGMTLEIELGCTGGEEDGVDNSHMDASALYTQPEDVDYAYTELSKISPRFTIAASFGNVHGVYKPGNVVLTPTILRDSQEYVSKKHNLPHNSLNFVFHGGSGSTAQEIKDSVSYGVVKMNIDTDTQWATWEGVLNYYKANEAYLQGQLGNPKGEDQPNKKYYDPRVWLRAGQTSMIARLEKAFQELNAIDVL,seq_b8ec45ab5e9571df,2.766667,0.44195688998104465,s^(-1),wildtype,SABIO, +fold1_WT_idx004036,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,4036,1.2.1.4,Arthrobacter nicotinovorans,acetaldehyde,O=P(O)(O)OC[C@H]1OC(O)(COP(=O)(O)O)[C@@H](O)[C@H]1O,MPLCTLRQMLGEARKHKYGVGAFNVNNMEQIQGIMKAVVQLKSPVILQCSRGALKYSDMIYLKKLCEAALEKHPDIPICIHLDHGDTLESVKMAIDLGFSSVMIDASHHPFDENVRITKEVVAYAHARGVSVEAELGTLGGIEEDVQNTVQLTEPQDAKKFVELTGVDALAVAIGTSHGAYKFKSESDIRLAIDRVKTISDLTGIPLVMHGSSSVPKDVKDMINKYGGKMPDAVGVPIESIVHAIGEGVCKINVDSDSRMAMTGAIRKVFVEHPEKFDPRDYLGPGRDAITEMLIPKIKAFGSAGHAGDYKVVSLEEAKAWYK,seq_39b51ba5deada740,3.55,0.5502283530550941,s^(-1),wildtype,SABIO, +fold1_MD_idx004038,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,4038,1.2.1.4,Arthrobacter nicotinovorans,butanal,COc1cc(C=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)O)ccc1O,MPAAAPAPTAANTTSSGSGQTVCVTGAGGFIASWIVKLLLERGYTVRGTVRNPDDSKNSHLKEWEGAEERLTLHKVDLLDLESVKAVINGCDGIIHTASPVTDNPEEMVEPAVNGAKNVIIAAAEAKVRRVVFTSSIGAVYMDPSRNIDEVVDESCWSNLEYCKNTKNWYCYGKAVAEQAAWDEAKARGVDLVVVNPVLVLGPLLQSTMNASTIHILKYLTGSAKTYANATQAYVHVKDVALAHVLVYEIPSASGRYLCSESSLHRGELVEILAKYFPEYPIPTKCSDEKNPRAKAYTFSNKRLKDLGLEFTPVHQCLYDTVKSLQDKGHLPLPTK,seq_5f6f286f1bdc1afb,160.0,2.204119982655925,s^(-1),wildtype,SABIO, +fold1_WT_idx004041,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,4041,1.2.1.4,Saccharomyces cerevisiae,nadp+,O=C[C@H](O)COP(=O)(O)O,MPLVSMTEMLNKAKAEGYAVGQFNLNNLEFTQAILLAAEEEKSPVILGVSEGAGRYMGGFKTVVNMVKGLMEDYKITVPVAIHLDHGSSFEKCKEVIDAGFTSVMIDASHHPFEENVEVTKKVVEYAHARGVSVEAELGTVGGQEDDVIADGVIYADPKECEELVKRTGIDCLAPALGSVHGPYKGEPNLGFKEMEEIGRITGVPLVLHGGTGIPTKDIQRAISLGTAKINVNTENQIASAKKVREVLAENPNMYDPRKYLGPARDAIKETVIGKMREFGSSGKA,seq_c9bfbb42787047a7,0.56,-0.25181197299379954,s^(-1),wildtype,SABIO, +fold1_WT_idx004043,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,4043,1.2.1.44,Arabidopsis thaliana,feruloyl-coa,O=CC[C@H](O)[C@H](O)CO,MTDLKASSLRALKLMDLTTLNDDDTDEKVIALCHQAKTPVGNTAAICIYPRFIPIARKTLKEQGTPEIRIATVTNFPHGNDDIDIALAETRAAIAYGADEVDVVFPYRALMAGNEQVGFDLVKACKEACAAANVLLKVIIETGELKDEALIRKASEISIKAGADFIKTSTGKVAVNATPESARIMMEVIRDMGVEKTVGFKPAGGVRTAEDAQKYLAIADELFGADWADARHYRFGASSLLASLLKALGHGDGKSASSY,seq_9656e8377ce0c37f,0.107,-0.9706162223147904,s^(-1),wildtype,SABIO, +fold1_WT_idx004050,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,WT,4050,1.2.1.44,Arabidopsis thaliana,sinapoyl-coa,Cc1ccc(C=O)c(C)c1,MVSAHFILIHTICHGAWLWYKLIPLLQSAGHNATAIDLVASGIDPRQLEQIGTWEQYSEPLFTLIESIPEGKKVILVGESGGGINIALAAEKYPEKVSALVFHNALMPDIDHSPAFVYKKFSEVFTDWKDSIFSNYTYGNDTVTAVELGDRTLAENIFSNSPIEDVELAKHLVRKGSFFEQDLDTLPNFTSEGYGSIRRVYVYGEEDQIFSRDFQLWQINNYKPDKVYCVPSADHKIQISKVNELAQILQEVANSASDLLAVA,seq_824f157ef6cf96e9,18.5,1.2671717284030137,s^(-1),wildtype,SABIO, +fold1_MD_idx004055,test,kcat,esmc,1,fold1_test,fold_test,leq_100,100,MD,4055,1.2.1.44,Arabidopsis thaliana,nadph,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)/C=C/c1ccc(O)c(O)c1,MPVDASSLSGQGQTICVTGAGGFIASWMVKLLLDKGYTVRGTARNPADPKNSHLRELEGAQERLTLCKADLLDYESLKEAIQGCDGVFHTASPVTDDPEEMVEPAVNGTKNVIIAAAEAKVRRVVFTSSIGAVYMDPNKGPDVVIDESCWSDLEYCKNTKNWYCYGKAVAEQAAWDMAKEKGVDLVVVNPVLVLGPLLQPTVNASIVHILKYLTGSAKTYANSVQAYVHVRDVALAHILVFETPSASGRYLCSESVLHRGEVVEILAKFLPEYPIPTKCSDEKNPRKQPYKFSSQKLRDLGFEFTPVKQCLYETVKSLQERGHLPIPKQAAEESVKIQ,seq_227a9e98e4bb364c,0.0327,-1.4854522473397 \ No newline at end of file diff --git a/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold2_test/catpred_input.csv b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold2_test/catpred_input.csv new file mode 100644 index 00000000..9ed55a36 --- /dev/null +++ b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold2_test/catpred_input.csv @@ -0,0 +1,1035 @@ +pair_id,split,SMILES,sequence,pdbpath,substrate_name +fold2_MD_idx000001,test,CCCCCCCCO,MANEVIKCKAAVAWEAGKPLSIEEIEVAPPKAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLFIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKTILHYMGTSTFSEYTVVADISVAKIDPLAPLDKVCLLGCGISTGYGAAVNTAKLEPGSVCAVFGLGGVGLAVIMGCKVAGASRIIGVDINKDKFARAKEFGATECINPQDFSKPIQEVLIEMTDGGVDYSFECIGNVKVMRAALEACHKGWGVSVVVGVAASGEEIATRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTHNLSFDEINKAFELMHSGKSIRTVVKI,seq_e94563c6ce9df8d2,nad+ +fold2_WT_idx000014,test,OCc1ccccc1,MSTAGKVIKCKAAVLWEPHKPFTIEDIEVAPPKAHEVRIKMVATGVCRSDDHAVSGSLFTPLPAVLGHEGAGIVESIGEGVTCVKPGDKVIPLFSPQCGKCRICKHPESNLCCQTKNLTQPKGALLDGTSRFSCRGKPIHHFISTSTFSQYTVVDDIAVAKIDAAAPLDKVCLIGCGFSTGYGSAVQVAKVTPGSTCAVFGLGGVGLSVVIGCKTAGAAKIIAVDINKDKFAKAKELGATDCINPQDYTKPIQEVLQEMTDGGVDFSFEVIGRLDTMTSALLSCHSACGVSVIVGVPPSAQSLSVNPMSLLLGRTWKGAIFGGFKSKDAVPKLVADFMAKKFPLEPLITHVLPFEKINEAFDLLRAGKSIRTVLTF,seq_58f7df5fad88c115,nad+ +fold2_MD_idx000018,test,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O,MHVNGKVALVTGAAQGIGRAFAEALLLKGAKVALVDWNLEAGVQCKAALDEQFEPQKTLFIQCDVADQQQLRDTFRKVVDHFGRLDILVNAAGVNNEKNWEKTLQINLVSVISGTYLGLDYMSKQNGGEGGIIINMSSLAGLMPVAQQPVYCASKHGIVGFTRSAALAANLMNSGVRLNAICPGFVNTAILESIEKEENMGQYIEYKDHIKDMIKYYGILDPPLIANGLITLIEDDALNGAIMKITTSKGIHFQDYDTTPFQAKTQ,seq_97a487b92a2c3a74,nad+ +fold2_WT_idx000020,test,CCO,STAGKVIKCKAAVLWEANKPFSLEEVEVAPPKAHEVRIKIVATGICRSDDHVVTGALAMPFPVILGHEAAGVVESVGEKVTLLKPGDAVIPLFVPQCGECRSCLSTKGNLCIKNDLSSSPTGLMADGTTRFTCKGKAIHHFIGTSTFTEYTVVHETAAAKIDSAAPLEKVCLIGCGFSTGYGAVLQTAKVEPGSTCAVFGLGGVGLSVVMGCKAAGASRIIAIDINKDKFAKAKELGATECVNPKDFKKPIHEVLTEMTGKGVDYSFEVIGRIETMTEALASCHYNYGVSVIVGVPPAAQKISFDPMLIFSGRTWKGSVFGGWKSKDAVPKLVADYMKKKFVLDPLITHTLPFTKINEGFDLLRTGKSIRTVLVL,seq_14a74d1e435a49be,nad+ +fold2_WT_idx000024,test,OCc1ccccc1,STAGKVIKCKAAVLWEANKPFSLEEVEVAPPKAHEVRIKIVATGICRSDDHVVTGALAMPFPVILGHEAAGVVESVGEKVTLLKPGDAVIPLFVPQCGECRSCLSTKGNLCIKNDLSSSPTGLMADGTTRFTCKGKAIHHFIGTSTFTEYTVVHETAAAKIDSAAPLEKVCLIGCGFSTGYGAVLQTAKVEPGSTCAVFGLGGVGLSVVMGCKAAGASRIIAIDINKDKFAKAKELGATECVNPKDFKKPIHEVLTEMTGKGVDYSFEVIGRIETMTEALASCHYNYGVSVIVGVPPAAQKISFDPMLIFSGRTWKGSVFGGWKSKDAVPKLVADYMKKKFVLDPLITHTLPFTKINEGFDLLRTGKSIRTVLVL,seq_14a74d1e435a49be,nad+ +fold2_MD_idx000032,test,C[C@H](O)C(=O)C1=Nc2c(O)nc(=N)[nH]c2NC1,MEGGLGRAVCLLTGASRGFGRTLAPLLASLLSPGSVLVLSARNDEALRQLEAELGAERSGLRVVRVPADLGAEAGLQQLLGALRELPRPKGLQRLLLINNAGSLGDVSKGFVDLSDSTQVNNYWALNLTSMLCLTSSVLKAFPDSPGLNRTVVNISSLCALQPFKGWALYCAGKAARDMLFQVLALEEPNVRVLNYAPGPLDTDMQQLARETAVDPDMRKGLQELKAKGKLVDCKVSAQKLLSLLEKDEFKSGAHVDFYDK,seq_f9b3c3d1f472c092,nad+ +fold2_WT_idx000033,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSTAGKVIKCKAAVLWELHKPFTIEDIEVAPPKAHEVRIKMVATGVCRSDDHVVSGTLVTPLPAVLGHEGAGIVESVGEGVTCVKPGDKVIPLFSPQCGECRICKHPESNFCSRSDLLMPRGTLREGTSRFSCKGKQIHNFISTSTFSQYTVVDDIAVAKIDGASPLDKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVIIGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYSKPIQEVLQEMTDGGVDFSFEVIGRLDTMTSALLSCHAACGVSVVVGVPPNAQNLSMNPMLLLLGRTWKGAIFGGFKSKDSVPKLVADFMAKKFPLDPLITHVLPFEKINEAFDLLRSGKSIRTVLTF,seq_ec28de4ed34ea279,nad+ +fold2_MD_idx000035,test,OC1C(O)C(O)C(O)C(O)C1O,MSLRIGVIGTGAIGKEHINRITNKLSGAEIVAVTDVNQEAAQKVVEQYQLNATVYPNDDSLLADENVDAVLVTSWGPAHESSVLKAIKAQKYVFCEKPLATTAEGCMRIVEEEIKVGKRLVQVGFMRRYDSGYVQLKEALDNHVIGEPLMIHCAHRNPTVGDNYTTDMAVVNTLVHEIDVLHWLVNDDYESVQVIYPKKSKNALPHLKDPQIVVIETKGGIVINAEIYVNCKYGYDIQCEIVGEDGIIKLPEPSSISLRKEGRFSTDILMDWQRRFVAAYDVEIQDFIDSIQKKGEVSGPTAWDGYIAAVTTDACVKAQESGQKEKVELKEKPEFYQSFTTVQN,seq_319fc250c8b155a8,nad+ +fold2_MD_idx000039,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MKLNFSGLRALVTGAGKGIGRDTVKALHASGAKVVAVDRTNSDLVSLAKECPGIEPVCVDLGDWDATEKALGGIGPVDLLVNNAALVIMQPFLEVTKEAFDRSFSVNLRSVFQVSQMVARDMINRGVPGSIVNVSSMVAHVTFPNLITYSSTKGAMTMLTKAMAMELGPHKIRVNSVNPTVVLTDMGKKVSADPEFARKLKERHPLRKFAEVEDVVNSILFLLSDRSASTSGGGILVDAGYLAS,seq_aa15327a72200da0,ethanol +fold2_WT_idx000039,test,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1,MSTAGKVIKCKAAVLWELHKPFTIEDIEVAPPKAHEVRIKMVATGVCRSDDHVVSGTLVTPLPAVLGHEGAGIVESVGEGVTCVKPGDKVIPLFSPQCGECRICKHPESNFCSRSDLLMPRGTLREGTSRFSCKGKQIHNFISTSTFSQYTVVDDIAVAKIDGASPLDKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVIIGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYSKPIQEVLQEMTDGGVDFSFEVIGRLDTMTSALLSCHAACGVSVVVGVPPNAQNLSMNPMLLLLGRTWKGAIFGGFKSKDSVPKLVADFMAKKFPLDPLITHVLPFEKINEAFDLLRSGKSIRTVLTF,seq_ec28de4ed34ea279,ethanol +fold2_WT_idx000044,test,CC1=C(/C=C/C(C)=C/C=C\C(C)=C\CO)C(C)(C)CCC1,MSTAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICHTDDHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQNLSINPMLLLTGRTWKGAVYGGFKSKEGIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTVLTF,seq_058451849e1e842e,1-octanol +fold2_MD_idx000047,test,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,MSSGIHVALVTGGNKGIGLAIVRDLARLFSGDVVLTARDVTRGQAAVQQLQAEGLSPRFHQLDIDDLQSIRALRDFLRKEYGGLDVLVNNAGIAFKVADPTPFHIQAEVTMKTNFFGTRDVCTELLPLIKPQGRVVNVSSIMSVRALKSCSPELQQKFRSETITEEELVGLMNKFVEDTKKGVHQKEGWPSSAYGVTKIGVTVLSRIHARKLSEQRKGDKILLNACCPGWVRTDMAGPKATKSPEEGAETPVYLALLPPDAEGPHGQFVSEKRVEQW,seq_2ce7b33d93f7c0b9,nadh +fold2_WT_idx000050,test,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1,MGTQGKVIKCKAAIAWKTGSPLCIEEIEVSPPKACEVRIQVIATCVCPTDINATDPKKKALFPVVLGHECAGIVESVGPGVTNFKPGDKVIPFFAPQCKRCKLCLSPLTNLCGKLRNFKYPTIDQELMEDRTSRFTCKGRSIYHFMGVSSFSQYTVVSEANLARVDDEANLERVCLIGCGFSSGYGAAINTAKVTPSSTCAVFGLGCVGLSAIIGCKIAGASRIIAIDINGEKFPKAKALGATDCLNPRELDKPVQDVITELTAGGVDYSLDCAGTAQTLKAAVDCTVLGWGSCTVVGAKVDKMTIPTVDVILGRSINGTFFGGWKSVDSVPNLVSDYKNKKFDLDLLVTHALPFESINDAIDLMKEGKSIRTILTF,seq_aabafcf30cae4111,nadh +fold2_MD_idx000062,test,COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2,MAKYYNEPCHTFNEYLLIPGLSTVDCIPSNVNLSTPLVKFQKGQQSEINLKIPLVSAIMQSVSGEKMAIALAREGGISFIFGSQSIESQAAMVHAVKNFKAGFVVSDSNVKPDQTFADVLAISQRTTHNTVAVTDDGTPHGVLLGLVTQRDYPIDLTQTETKVSDMMTPFSKLVTAHQDTKLSEANKIIWEKKLNALPIIDDDQHLRYIVFRKDYDRSQVCHNELVDSQKRYLVGAGINTRDFRERVPALVEAGADVLCIDSSDGFSEWQKITIGWIREKYGDKVKVGAGNIVDGEGFRYLADAGADFIKIGIGGGSICITREQKGIGRGQATAVIDVVAERNKYFEETGIYIPVCSDGGIVYDYHMTLALAMGADFIMLGRYFARFEESPTRKVTINGSVMKEYWGEGSSRARNWQRFDLGGKQKLSFEEGVDSYVPYAGKLKDNVEASLNKVKSTMCNCGALTIPQLQSKAKITLVSSVSIVEGGAHDVIVKDRINDYHPK,seq_fc500fa7bab7b53f,cyclohexanol +fold2_WT_idx000064,test,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1,MGTKGKVIKCKAAIAWEAGKPLCIEEVEVAPPKAHEVRIQIIATSLCHTDATVIDSKFEGLAFPVIVGHEAAGIVESIGPGVTNVKPGDKVIPLYAPLCRKCKFCLSPLTNLCGKISNLKSPASDQQLMEDKTSRFTCKGKPVYHFFGTSTFSQYTVVSDINLAKIDDDANLERVCLLGCGFSTGYGAAINNAKVTPGSTCAVFGLGGVGLSAVMGCKAAGASRIIGIDINSEKFVKAKALGATDCLNPRDLHKPIQEVIIELTKGGVDFALDCAGGSETMKAALDCTTAGWGSCTFIGVAAGSKGLTIFPEELIIGRTINGTFFGGWKSVDSIPKLVTDYKNKKFNLDALVTHTLPFDKISEAFDLMNQGKSVRTILIF,seq_5cf5d8b21227a6cb,12-hydroxydodecanoic acid +fold2_MD_idx000072,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MADYLISGGTSYVPDDGLTAQQLFNCGDGLTYNDFLILPGYIDFTADQVDLTSALTKKITLKTPLVSSPMDTVTEAGMAIAMALTGGIGFIHHNCTPEFQANEVRKVKKYEQGFITDPVVLSPKDRVRDVFEAKARHGFCGIPITDTGRMGSRLVGIISSRDIDFLKEEEHDCFLEEIMTKREDLVVAPAGITLKEANEILQRSKKGKLPIVNEDDELVAIIARTDLKKNRDYPLASKDAKKQLLCGAAIGTHEDDKYRLDLLAQAGVDVVVLDSSRGNSIFQINMIKYIKDKYPNLQVIGGNVVTAAQAKNLIDAGVDALRVGMGSGSICITQEVLACGRPQATAVYKVSEYARRFGVPVIADGGIQNVGHIAKALALGASTVMMGSLLAATTEAPGEYFFSDGIRLKKYRGMGSLDAMDKHLSSQNRYFSEADKIKVAQGVSGAVQDKGSIHKFVPYLIAGIQHSCQDIGAKSLTQVRAMMYSGELKFEKRTSSAQVEGGVHSLHSYEKRLF,seq_94ea00f3a2e85be2,fomepizole +fold2_MD_idx000073,test,O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,MLRIAKEALTFDAVLLVPAHSTVLPNTADLSTQLTKTIRLNIPMLSAAMDTVTEARLAIALAQEGGIGFIHKNMSIERQAEEVRRVKKHESGVVTDPQTVLPTTTLREVKELTERNGFAGYPVVTEENELVGIITGRDVRFVTDLNQPVSVYMTPKERLVTVREGEAREVVLAKMHEKRVEKALVVDDEFHLIGMITVKDFQKAERKPNACKDEQGRLRVGAAVGAGAGNEERVDALVAAGVDVLLIDSSHGHSEGVLQRIRETRAKYPDLQIIGGNVATAAGARALAEAGCSAVKVGIGPGSICTTRIVTGVGVPQITAVADAVEALEGTGIPVIADGGIRFSGDIAKAIAAGASAVMVGSMLAGTEESPGEIELYQGRSYKSYRGMGSLGAMSKGSSDRYFQSDNAADKLVPEGIEGRVAYKGRLKEIIHQQMGGLRSCMGLTGCGTIDELRTKAEFVRISGAGIQESHVHDVTITKESPNYRLGS,seq_b807025bb3f3a971,benzyl alcohol +fold2_MD_idx000076,test,O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,MLRIAKEALTFDDVLLVPAHSTVLPNTADLSTQLTKTIRLNIPMLSAAMDTVTEARLAIALAQEGGIGFIHKNMSIERQAEEVRRVKKHESGVVTDPQTVLPTTTLREVKELTERNGFAGYPVVTEENELVGIITGRDVRFVTDLNQPVSVYMTPKERLVTVREGEAREVVLAKMHEKRVEKALVVDDEFHLIGMITVKDFQKAERKPNACKDEQGRLRVGAAVGAGAGNEERVDALVAAGVAVLLIDSSHGHSEGVLQRIRETRAKYPDLQIIGGNVATAAGARALAEAGCSAVKVGIGPGSICTTRIVTGVGVPQITAVADAVEALEGTGIPVIADGGIRFSGDIAKAIAAGASAVMVGSMLAGTEESPGEIELYQGRSYKSYRGMGSLGAMSKGSSDRYFQSDNAADKLVPEGIEGRVAYKGRLKEIIHQQMGGLRSCMGLTGCGTIDELRTKAEFVRISGAGIQESHVHDVTITKESPNYRLGS,seq_ff4e1e428e74c5f0,ethanol +fold2_WT_idx000083,test,OC1CCCCC1,MSTAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICHTDDHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQNLSINPMLLLTGRTWKGAVYGGFKSKEGIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTVLTF,seq_058451849e1e842e,ethanol +fold2_MD_idx000091,test,OC1OC[C@@H](O)[C@H](O)[C@H]1O,MSASIPDIKLSSGHLMPSIGFGCWKLANATAGEQVYQAIKAGYRLFDGAEDYGNEKEVGDGVKRAIDEGLVKREEIFLTSKLWNNYHDPKNVETALNKTLADLKVDYVDLFLIHFPIAFKFVPIEEKYPPGFYCGDGNNFVYEDVPILETWKALEKLVAAGKIKSIGVSNFPGALLLDLLRGATIKPAVLQVEHHPYLQQPKLIEFAQKAGVTITAYSSFGPQSFVEMNQGRALNTPTLFAHDTIKAIAAKYNKTPAEVLLRWAAQRGIAVIPKSNLPEHLVQNRSFNTFDLTKEDFEEIAKLDIGLRFNDPWDWDNIPIFV,seq_4b07dcdd7fd8f9b8,nad+ +fold2_MD_idx000095,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MATFVELSTKAKMPIVGLGTWKSPLGKVKEAVKVAIDAGYRHIDCAYVYQNEHEVGEAIQEKIQEKAVKREDLFIVSKLWPTFFERPLVRKAFEKTLKDLKLSYLDVYLIHWPQGFKSGDDLFPLDDKGNAIGGKATFLDAWEAMEELVDEGLVKALGVSNFSHFQIEKLLNKPGLKYKPVTNQVECHPYLTQEKLIQYCHSKGITVTAYSPLGSPDRPWAKPEDPSLLEDPKIKEIAAKHKKTAAQVLIRFHIQRNVIVIPKSVTPARIVENIQVFDFKLSDEEMATILSFNRNWRACNVLQSSHLEDYPFNAEY,seq_f4bb7ef5627f7535,cyclohexanol +fold2_MD_idx000096,test,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1,MATFVELSTKAKMPIVGLGTWKSPLGKVKEAVKVAIDAGYRHIDCAYVYQNEHEVGEAIQEKIQEKAVKREDLFIVSKLWPTFFERPLVRKAFEKTLKDLKLSYLDVYLIHWPQGFKSGDDLFPKDDKGNAIGGKATFLDAWEAMEELVDEGLVKALGVSNFSHFQIEKLLNKPGLKYKPVTNQVECHPYLTQEKLIQYCHSKGITVTAYSPLGSPDRPWAKPEDPSLLEDPKIKEIAAKHKKTAAQVLIRFHIQRNVIVIPKSVTPARIVENIQVFDFKLSDEEMATILSFNRNWRACNLLQSSHLEDYPFNAEY,seq_e15a2d1f982b774f,cyclohexanol +fold2_WT_idx000105,test,CC(=O)Oc1ccc([N+](=O)[O-])cc1,MSKISEAVKRARAAFSSGRTRPLQFRIQQLEALQRLIQEQEQELVGALAADLHKNEWNAYYEEVVYVLEEIEYMIQKLPEWAADEPVEKTPQTQQDELYIHSEPLGVVLVIGTWNYPFNLTIQPMVGAIAAGNSVVLKPSELSENMASLLATIIPQYLDKDLYPVINGGVPETTELLKERFDHILYTGSTGVGKIIMTAAAKHLTPVTLELGGKSPCYVDKNCDLDVACRRIAWGKFMNSGQTCVAPDYILCDPSIQNQIVEKLKKSLKEFYGEDAKKSRDYGRIISARHFQRVMGLIEGQKVAYGGTGDAATRYIAPTILTDVDPQSPVMQEEIFGPVLPIVCVRSLEEAIQFINQREKPLALYMFSSNDKVIKKMIAETSSGGVAANDVIVHITLHSLPFGGVGNSGMGSYHGKKSFETFSHRRSCLVRPLMNDEGLKVRYPPSPAKMTQH,seq_6e9121f568c383d8,nad+ +fold2_MD_idx000108,test,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,MDSISLRVALNDGNFIPVLGFGTAVPEKVAKDEVIKATKIAIDNGFRHFDSAYLYEVEEEVGQAIRSKIEDGTVKREDIFYTSKLWSTFHRPELVRTCLEKTLKSTQLDYVDLYIIHFPMALQPGDIFFPRDEHGKLLFETVDICDTWEAMEKCKDAGLAKSIGVSNFNCRQLERILNKPGLKYKPVCNQVECHLYLNQSKMLDYCKSKDIILVSYCTLGSSRDKTWVDQKSPVLLDDPVLCAIAKKYKQTPALVALRYQLQRGVVPLIRSFNAKRIKELTQVFEFQLASEDMKALDGLNRNFRYNNAKYFDDHPNHPFTDE,seq_b34de5cb0ae27034,nad+ +fold2_MD_idx000109,test,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,MDSISLRVALNDGNFIPVLGFGTTVPEKVAKDEVIKATKIAIDNGFRHFDSAYLYEVEEEVGQAIRSKIEDGTVKREDIFYTSKLWSTFHRPELVRTCLEKTLKSTQLDYVDLYIIHAPMALQPGDIFFPRDEHGKLLFETVDICDTWEAMEKCKDAGLAKSIGVSNFNCRQLERILNKPGLKYKPVCNQVECHLYLNQSKMLDYCKSKDIILVSYCTLGSSRDKTWVDQKSPVLLDDPVLCAIAKKYKQTPALVALRYQLQRGVVPLIRSFNAKRIKELTQVFEFQLASEDMKALDGLNRNFRYNNAKYFDDHPNHPFTDE,seq_47a820ed7c6c3a2d,nad+ +fold2_WT_idx000112,test,CCCCCO,MDLTNKNVIFVAALGGIGLDTSRELVKRNLKNFVILDRVENPTALAELKAINPKVNITFHTYDVTVPVAESKKLLKKIFDQLKTVDILINGAGILDDHQIERTIAINFTGLVNTTTAILDFWDKRKGGPGGIIANICSVTGFNAIHQVPVYSASKAAVVSFTNSLAKLAPITGVTAYSINPGITRTPLVHTFNSWLDVEPRVAELLLSHPTQTSEQCGQNFVKAIEANKNGAIWKLDLGTLEAIEWTKHWDSHI,seq_1ea15d270fb7d9a7,nad+ +fold2_MD_idx000116,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MDSISLRVALNDGNFIPVLGFGTTVPEKVAKDEVIKATKIAIDNGFRHFDSAYLYEVEEEVGQAIRSKIEDGTVKREDIFYTSKLWSTFHRPELVRTCLEKTLKSTQLDYVDLYIIHFPMALQPGDIFFPRDEHGKLLFETVDICDTWEAMEKCKDAGLAKSIGVSNFNARQLERILNKPGLKYKPVCNQVECHLYLNQSKMLDYCKSKDIILVSYCTLGSSRDKTWVDQKSPVLLDDPVLCAIAKKYKQTPALVALRYQLQRGVVPLIRSFNAKRIKELTQVFEFQLASEDMKALDGLNRNFRYNNAKYFDDHPNHPFTDE,seq_431e8e301b6da8f7,nad+ +fold2_MD_idx000128,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MAGRWNLEGCTALVTGGSRGIGYGIVEELASLGASVYTCSRNQKELNDCLTQWRSKGFKVEASVCDLSSRSERQELMNTVANHFHGKLNILVNNAGIVIYKEAKDYTVEDYSLIMSINFEAAYHLSVLAHPFLKASERGNVVFISSVAGALAVPYEAVYGATKGAMDQLTRCLAFEWAKDNIRVNGVGPGVIATSLVEMTIQDPEQKENLNKLIDRCALRRMGEPKELAAMVAFLCFPAASYVTGQIIYVDGGLMANCGF,seq_773dfcdab3036590,nad+ +fold2_WT_idx000131,test,CC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSTAGKVIKCKAAVLWEEKKPFSIEEVEVAPPKAHEVRIKMVATGICRSDDHVVSGTLVTPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFTPQCGKCRVCKHPEGNFCLKNDLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVTALSCCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGAIFGGFKSKDSVPKLVADFMAKKFALDPLITHVLPFEKINEGFDLLRSGESIRTILTF,seq_a6cdecc7fae77393,nad+ +fold2_WT_idx000140,test,CC[C@@H](C)O,MSTAGKVIKCKAAVLWEVMKPFSIEDVEVAPPKAYEVRIKMVTVGICGTDDHVVSGTMVTPLPVILGHEAAGIVESVGEGVTTVEPGDKVIPLALPQCGKCRICKTPERNYCLKNDVSNPRGTLQDGTSRFTCRGKPIHHFLGVSTFSQYTVVDENAVAKIDAASPMEKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSINPMLLLTGRTWKGAVYGGFKSKEDIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLRSGKSIRTILTF,seq_fffcb45bd3d53226,nad+ +fold2_MD_idx000155,test,O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1,MDVTAKYELIGLMAYPIRHSLSPEMQNKALEKAGLPFTFMAFEVDNDSFPGAIEGLKALKMRGTGVSMPNKQLACEYVDELTPAAKLVGAINTIVNDDGYLRGYNTDGTGHIRAIKESGFDIKGKTMVLLGAGGASTAIGAQGAIEGLKEIKLFNRRDEFFDKALAFAQRVNENTDCVVTVTDLADQQAFAEALASADILTNGTKVGMKPLENESLVNDISLLHPGLLVTECVYNPHMTKLLQQAQQAGCKTIDGYGMLLWQGAEQFTLWTGKDFPLEYVKQVMGFGA,seq_07868377d1d9cb37,nad+ +fold2_MD_idx000157,test,O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1,MDVTAKYELIGLMAYPIRHSLSPEMQNKALEKAGLPFTYMAFEVDNDSFPGAIEGLKALKMRGTGVSMPNAQLACEYVDELTPAAKLVGAINTIVNDDGYLRGYNTDGTGHIRAIKESGFDIKGKTMVLLGAGGASTAIGAQGAIEGLKEIKLFNRRDEFFDKALAFAQRVNENTDCVVTVTDLADQQAFAEALASADILTNGTKVGMKPLENESLVNDISLLHPGLLVTECVYNPHMTKLLQQAQQAGCKTIDGYGMLLWQGAEQFTLWTGKDFPLEYVKQVMGFGA,seq_092bce2dbf908605,nad+ +fold2_WT_idx000158,test,CCCCO,MLYANPNTESSPVGFRKKYDNFI,seq_0dc3eafd5449ed76,nad+ +fold2_MD_idx000163,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MDVTAKYELIGLMAYPIRHSLSPEMQNKALEKAGLPFTYMAFEVDNDSFPGAIEGLKALKMRGTGVSMPNKQLACEYVDELTPAAKLVGAINTIVNDDGYLRGYNTAGTGHIRAIKESGFDIKGKTMVLLGAGGASTAIGAQGAIEGLKEIKLFNRRDEFFDKALAFAQRVNENTDCVVTVTDLADQQAFAEALASADILTNGTKVGMKPLENESLVNDISLLHPGLLVTECVYNPHMTKLLQQAQQAGCKTIDGYGMLLWQGAEQFTLWTGKDFPLEYVKQVMGFGA,seq_f5596c8ddce9b1ee,nad+ +fold2_MD_idx000171,test,O=C1CO[C@H](CO)[C@@H](O)[C@@H]1O,MNRWGLIGASTIGREWVIGAIRATGGEVVSMMDTSAERGAAYATENGIGKSVTSVEELVGDPDVDAVYVSTTNELHREQTLAAIRAGKHVLCEKPLAMTLEDAREMVVAAREAGVVLGTNHHLRNAAAHRAMRDAIAEGRIGRPIAARVFHAVYLPPHLQGWRLERPEAGGGVILDITVHDADTLRFVLNDDPAEAVAISHSAGMGKEGVEDGVMGGVRFQSGVIAQFHDAFTTKFAETGFEVHGTEGSLIGRNVMTQKPVGTVTLRNAEGESQLPLDPANLYETALAAFHSAIEGHGQPSATGEDGVWSLATGLAVVKAAATGQAAEIETGL,seq_fe6c67e7378cee7f,nad+ +fold2_MD_idx000173,test,O=C1CO[C@H](CO)[C@@H](O)[C@@H]1O,MNRWGLIGASTIAREWVIGAIRATGGEVVSMMSTSAERGAAYATENGIGKSVTSVEELVGDPDVDAVYVSTTNELHREQTLAAIRAGKHVLCEGPLAMTLEDAREMVVAAREAGVVLGTNHHLRNAAAHRAMRDAIAEGRIGRPIAARVFHAVYLPPHLQGWRLERPEAGGGVILDITVHDADTLRFVLNDDPAEAVAISHSAGMGKEGVEDGVMGGVRFQSGVIAQFHDAFTTKFAETGFEVHGTEGSLIGRNVMTQKPVGTVTLRNAEGESQLPLDPANLYETALAAFHSAIEGHGQPSATGEDGVWSLATGLAVVKAAATGQAAEIETGL,seq_4ef0942ebe83ea49,nad+ +fold2_WT_idx000189,test,CC(=O)C(C)O,MELFLAGRRVLVTGAGKGIGRGTVQALHATGARVVAVSRTQADLDSLVRECPGIEPVCVDLGDWEATERALGSVGPVDLLVNNAAVALLQPFLEVTKEAFDRSFEVNLRAVIQVSQIVARGLIARGVPGAIVNVSSQCSQRAVTNHSVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTSMGQATWSDPHKAKTMLNRIPLGKFAEVEHVVNAILFLLSDRSGMTTGSTLPVEGGFWAC,seq_09a3ef8dc8ddb065,nad+ +fold2_MD_idx000195,test,O=C([O-])C[C@H](O)C(=O)[O-],MLSRLRVVSTTCTLACRHLHIKEKGKPLMLNPRTNKGMAFTLQERQMLGLQGLLPPKIETQDIQALRFHRNLKKMTSPLEKYIYIMGIQERNEKLFYRILQDDIESLMPIVYTPTVGLACSQYGHIFRRPKGLFISISDRGHVRSIVDNWPENHVKAVVVTDGERILGLGDLGVYGMGIPVGKLCLYTACAGIRPDRCLPVCIDVGTDNIALLKDPFYMGLYQKRDRTQQYDDLIDEFMKAITDRYGRNTLIQFEDFGNHNAFRFLRKYREKYCTFNDDIQGTAAVALAGLLAAQKVISKPISEHKILFLGAGEAALGIANLIVMSMVENGLSEQEAQKKIWMFDKYGLLVKGRKAKIDSYAEPFTHSAPESIPDTFEDAVNILKPSTIIGVAGAGRLFTPDVIRAMASINERPVIFALSNPTAQAECTAEEAYTLTEGRCLFASGSPFGPVKLTDGRVFTPGQGNNVYIFPGVALAVILCNTRHISDSVFLEAAKALTSQLTDEELAQGRLYPPLANIQEVSINIAIKVTEYLYANKMAFRYPEPEDKAKYVKERTWRSEYDSLLPDVYEWPESASSPPVITE,seq_c642e5bf54e1a429,retinol +fold2_MD_idx000204,test,N[C@@H](CO)C(=O)O,MKQIAFIGLGHMGAPMATNLLKAGYLLNVFDLVQSAVDGLVAAGASAARSARDAVQGADVVISMLPASQHVEGLYLDDDGLLAHIAPGTLVLECSTIAPTSARKIHAAARERGLAMLDAPVSGGTAGAAAGTLTFMVGGDAEALEKARPLFEAMGRNIFHAGPDGAGQVAKVCNNQLLAVLMIGTAEAMALGVANGLEAKVLAEIMRRSSGGNWALEVANPWPGVMENAPASRDYSGGFMAQLMAKDLGLAQEAAQASASSTPMGSLALSLYRLLLKQGYAERDFSVVQKLFDPTQGQ,seq_f0fe0005eba1294f,9-cis-retinol +fold2_MD_idx000211,test,O=C([O-])C[C@H](O)C(=O)[O-],MLSRLRVVSTTCTLACRHLHIKEKGKPLMLNPRTNKGMAFTLQERQMLGLQGLLPPKIETQDIQALRFHRNLKKMTSPLEKYIYIMGIQERNEKLFYRILQKDIESLMPIVYTPTVGLACSQYGHIFRRPKGLFISISDRGHVRSIVDNWPENHVKAVVVTDGERILGLGDLGVYGMGIPVGKLCLYTACAGIRPDRCLPVCIDVGTDNIALLKDPFYMGLYQKRDRTQQYDDLIDEFMKAITDRYGRNTLIQFEDFGNHNAFRFLRKYREKYCTFNDDIQGTAAVALAGLLAAQKVISKPISEHKILFLGAGEAALGIANLIVMSMVENGLSEQEAQKKIWMFDKYGLLVKGRKAKIDSYQEPFTHSAPESIPDTFEDAVNILKPSTIIGVAGAGRLFTPDVIRAMASINERPVIFALSNPTAQAECTAEEAYTLTEGRCLFASGSPFGPVKLTDGRVFTPGQGNNVYIFPGVALAVILCNTRHISDSVFLEAAKALTSQLTDEELAQGRLYPPLANIQEVSINIAIKVTEYLYANKMAFRYPEPEDKAKYVKERTWRSEYDSLLPDVYEWPESASSPPVITE,seq_88bfd3f672eb22df,all-trans-retinal +fold2_MD_idx000213,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MLSTRTAAVAASASPASPWKLGGRSEGGASCDGCRTYRNTLRRRAAPAKVRALPPRRVDAVAMVSNAETETEKEQEEAAAASEELPVMPWATSVASGYTLLRDPHHNKGLAFTEEERDGHYLRGLLPPAVLSQELQIKKFMNTLRQYQTPLQRYIAMMNLQETDERLFYKLLIDNVVELLPFVYTPTVGEACQKYGSIFGRPQGLYVSLKDKGKVLEVLRNWPHRNIQVICVTDGERILGLGDLGCQGMGIPVGKLALYTALGGVDPSVCLPITIDVGTNNEFLLNDEFYIGLRQKRATGEEYDELIEEFMSAVKQFYGEKVLIQFEDFANHNAFDLLEKYSKSHLVFNDDIQGTASVVLAGLLAALKMVGGTLAEQTYLFLGAGEAGTGIGELIALEISKQTNAPIEECRKKVWLVDSKGLIVDSRKGSLQPFKKPWAHEHEPLKTLYDAVQSIKPTVLIGTSGVGRTFTKEIIEAMSSFNERPIIFSLSNPTSHSECTAEQAYTWSQGRSIFASGSPFAPVEYEGKTFVPGQSNNAYIFPGLGLGLVISGAVRVHEDMLLAASKALADQATQDNFEKGSIFPPFTSIRKISAHIAAAVAGKAYELGLATRLPPPSDLVKYAENCMYTPVYRNYR,seq_d0387e86b091079e,all-trans-retinal +fold2_MD_idx000218,test,[Mn+2],MKRGYEVLRDPHLNKGMAFTLEERQQLNIHGLLPPCFLGQDVQVFSILKNFERLTSDLDRYILLMSLQDRNEKLFYKVLTSDIERFMPIVYTPTVGLASQQYGLAFRRPRGLFITIHDRGHIATMLKSWPESVIKAIVVTDGERILGLGDLGCYGMGIPVGKLALYTACGGVKPHECLPVMLDVGTDNEALLKDPLYIGLRHKRIRGQAYDDLLDEFMEAVTSRYGMNCLIQFEDFANANAFRLLHKYRNKYCTFNDDIQGTASVAVAGLLAALRITKNRLSDHTVLFQGAGEAALGIANLIVMAMEKEGVSKEAAVKRIWMVDSKGLIVKGRASLTAEKTRFAHEHAEMKNLEDIVKDIKPSVLIGVAAIGGAFTKEILQDMAAFNKRPIIFALSNPTSKAECTAEQCYKYTEGRGIFASGSPFDPVTLPNGKTLYPGQGNNSYVFPGVALGVIACGLKHIGEDVFLTTAEVIAEQVSEENLQEGRLYPPLVTIQHVSLKIAVRIAEEAYRNNTASTYPQPKDLEAFIQSQIYSTDYNSFVADSYTWPEEAMKVKL,seq_00769d4099346748,9-cis-retinal +fold2_MD_idx000232,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLDPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPDIAGQDKANPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTKDFESLMDGAKLLKCSEFGDAIIENM,seq_80dd5c9f715cd2dd,11-cis-retinal +fold2_WT_idx000235,test,O=C(CO)[C@@H](O)[C@H](O)CO,MELFLAGRRVLVTGAGKGIGRGTVQALHATGARVVAVSRTQADLDSLVRECPGIEPVCVDLGDWEATERALGSVGPVDLLVNNAAVALLQPFLEVTKEAFDRSFEVNLRAVIQVSQIVARGLIARGVPGAIVNVSSQCSQRAVTNHSVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTSMGQATWSDPHKAKTMLNRIPLGKFAEVEHVVNAILFLLSDRSGMTTGSTLPVEGGFWAC,seq_09a3ef8dc8ddb065,nad+ +fold2_WT_idx000239,test,O=C(CO)[C@H](O)[C@@H](O)CO,MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT,seq_6365954640599005,ethanol +fold2_WT_idx000247,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MELFLAGRRVLVTGAGKGIGRGTVQALHATGARVVAVSRTQADLDSLVRECPGIEPVCVDLGDWEATERALGSVGPVDLLVNNAAVALLQPFLEVTKEAFDRSFEVNLRAVIQVSQIVARGLIARGVPGAIVNVSSQCSQRAVTNHSVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTSMGQATWSDPHKAKTMLNRIPLGKFAEVEHVVNAILFLLSDRSGMTTGSTLPVEGGFWAC,seq_09a3ef8dc8ddb065,ethanol +fold2_WT_idx000249,test,OC[C@@H](O)C(O)[C@@H](O)CO,MELFLAGRRVLVTGAGKGIGRGTVQALHATGARVVAVSRTQADLDSLVRECPGIEPVCVDLGDWEATERALGSVGPVDLLVNNAAVALLQPFLEVTKEAFDRSFEVNLRAVIQVSQIVARGLIARGVPGAIVNVSSQCSQRAVTNHSVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTSMGQATWSDPHKAKTMLNRIPLGKFAEVEHVVNAILFLLSDRSGMTTGSTLPVEGGFWAC,seq_09a3ef8dc8ddb065,ethanol +fold2_MD_idx000264,test,O=C(O)CC(C(=O)O)C(O)C(=O)O,MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGNHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL,seq_65d49f5d21a540d5,ethanol +fold2_MD_idx000267,test,O=C(O)CC(C(=O)O)C(O)C(=O)O,MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGHHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL,seq_4f4ebbf81ad8624f,ethanol +fold2_MD_idx000271,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIANILGGTVFREAIICKNIPRLVSGWVKPIIIGRHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL,seq_5d34a4ba1bbc4a2e,ethanol +fold2_WT_idx000276,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MSPSAVDDAPKATGAAISVKPNIGVFTNPKHDLWISEAEPSADAVKSGADLKPGEVTIAVRSTGICGSDVHFWHAGCIGPMIVEGDHILGHESAGEVIAVHPTVSSLQIGDRVAIEPNIICNACEPCLTGRYNGCEKVEFLSTPPVPGLLRRYVNHPAVWCHKIGNMSWENGALLEPLSVALAGMQRAKVQLGDPVLVCGAGPIGLVSMLCAAAAGACPLVITDISESRLAFAKEICPRVTTHRIEIGKSAEETAKSIVSSFGGVEPAVTLECTGVESSIAAAIWASKFGGKVFVIGVGKNEISIPFMRASVREVDIQLQYRYSNTWPRAIRLIESGVIDLSKFVTHRFPLEDAVKAFETSADPKSGAIKVMIQSLD,seq_fa688afcf09e58e4,1-octanol +fold2_MD_idx000282,test,[Mg+2],MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRNLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM,seq_c5971b7664e9d317,1-octanol +fold2_WT_idx000285,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MAAAKPENLSLVVHGPGDLRLENYPIPEPGPNEVLLKMHSVGICGSDVHYWQHGRIGDFVVKKPMVLGHEASGTVVKVGSLVRHLQPGDRVAIEPGAPRETDEFCKIGRYNLSPTIFFCATPPDDGNLCRFYKHNANFCYKLPDNVTFEEGALIEPLSVGIHACRRAGVTLGNKVLVCGAGPIGLVSLLAAKAMGAAQVVVTDLSASRLSKAKEVGADFILQISNESPQEIAKKVEGLLGSKPEVTIECTGVETSIQAGIYATHSGGTLVLVGLGSEMTSVPLVHAATREVDIKGVFRYCNTWPMAISMLASKSVNVKPLVTHRFPLEKALEAFETSKKGLGLKVMIKCDPNDQNP,seq_ee9ac8c12be3665c,1-octanol +fold2_WT_idx000292,test,OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO,AKPAAENLSLVVHGPGDLRLENYPIPEPGPNEVLLKMHSVGICGSDVHYWQGRIGDFVVKKPMVLGHEASGTVVKVGSLVRHLQPGDRVAIQPGAPRQTDEFCKIGRYNLSPTIFFCATPPDDGNLCRFYKHNANFCYKLPDNVTFEEGALIEPLSVGIHACRRAGVTLGNKVLVCGAGPIGLVNLLAAKAMGAAQVVVTDLSASRLSKAKEVGADFILEISNESPEEIAKKVEGLLGSKPEVTIECTGVETSIQAGIYATHSGGTLVLVGLGSEMTSVPLVHAATREVDIKGVFRYCNTWPMAISMLASKSVNVKPLVTHRFPLEKALEAFETSKKGLGLKVMIKCDPSDQNP,seq_20a5d3a83b3e6d26,retinol +fold2_MD_idx000293,test,O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MQFNVAIMTKRTFGVIGLAVMGENLALNVESRGFPIAVFNRTPNKTEKFMAERAVGKDIKAAYTVEEFVQLLERPRKILVMVKAGGPVDAVINELKPLLEEGDMIIDGGNSLYEDTERRTKDLEATGLGFVGMGVSGGEEGALLGPSLMPGGTPAAYKELEPILTKIAAQVEDPDNPACVTFIGPGGAGHYVKMVHNGIEYGDMQLIAEAYDILKNGLGLSNEQLHEVFGQWNQTDELNSFLIEISTDIFAKKDPETGGHLIDYILDAAGQKGTGRWTVMSGLELGVPIPTIYAAVNARVMSSLKEERVAASGQLSGPSKTFSGDVEAWIPKVRDALYCSKMCSYAQGMALIAKASQEFGYDVNLPEIARIWKGGCIIRAGFLDKIKKAFKDNPQLPNLLLAPEFKQSILDRQGPWREVLMLANEMGIAVPAFSSSLDYFDSYRRAVLPQNLTQAQRDYFGAHTYERTDKPRGEFFHTEWLD,seq_a05fbc3fb04e57f9,retinol +fold2_MD_idx000297,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MQIGLVGLGRMGLNLALNMLDHGHEVIGYAIGRATVDKAAAQGVKGTCSLEEMVGKLVAPRLVWLMIPAGKAVDEVIEQLVPSLAPGDIIVDGGNSHYRDTLRRYKFLKARGIRFADSGTSGGVEGARHGACCMVGAEDEVFAYLEPLFKDITVPGGYLHTGPPGSGHYVKMVHNGIEYGMMQAIGEGMEVLASAPFKLDLKEVARVWRHGSVIRGWLMDLMENALAKDNTLDGIKDIAYSSGEGLWTVEEALRLKVPAPVITAALVMRYRSEQEESFATKVVAALRHEFGGHDVARK,seq_2295e333d4880d61,4-oxoretinal +fold2_MD_idx000309,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MKAIIVKPPNAGVQVKDVDEKKLDSYGKIKIRTIYNGICGVDREIVNGKLTLSTLPKGKDFLVLGHEAIGVVEESYHGFSQGDLVMPVNRRGCGICRNCLVGRPDFCETGEFGEAGIHKMDGFMREWWYDDPKYLVKIPKSIEDIGILAQPLADIEKSIEEILEVQKRVPVWTCDDGTLNCRKVLVVGTGPIGVLFTLLFRTYGLEVWMANRREPTEVEQTVIEETKTNYYNSSNGYDKLKDSVGKFDVIIDATGADVNILGNVIPLLGRNGVLGLFGFSTSGSVPLDYKTLQEIVHTNKTIIGLVNGQKPHFQQAVVHLASWKTLYPKAAKMLITKTVSINDEKELLKVLREKEHGEIKIRILWE,seq_21a482202d556ad9,2-propanol +fold2_WT_idx000315,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MAFMKKYLLPILGLFMAYYYYSANEEFRPEMLQGKKVIVTGASKGIGREMAYHLAKMGAHVVVTARSKETLQKVVSHCLELGAASAHYIAGTMEDMTFAEQFVAQAGKLMGGLDMLILNHITNTSLNLFHDDIHHVRKSMEVNFLSYVVLTVAALPMLKQSNGSIVVVSSLAGKVAYPMVAAYSASKFALDGFFSSIRKEYSVSRVNVSITLCVLGLIDTETAMKAVSGIVHMQAAPKEECALEIIKGGALRQEEVYYDSSLWTTLLIRNPCRKILEFLYSTSYNMDRFINK,seq_8da51f3ce9fa33da,ethanol +fold2_WT_idx000322,test,C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,MDPKYQRVELNDGHFMPVLGFGTYAPPEVPRNRAVEVTKLAIEAGFRHIDSAYLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCTFFQPQMVQPALESSLKKLQLDYVDLYLLHFPMALKPGETPLPKDENGKVIFDTVDLSATWEVMEKCKDAGLAKSIGVSNFNCRQLEMILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSKDIVLVAHSALGTQRHKLWVDPNSPVLLEDPVLCALAKKHKQTPALIALRYQLQRGVVVLAKSYNEQRIRENIQVFEFQLTSEDMKVLDGLNRNYRYVVMDFLMDHPDYPFSDEY,seq_112e3348a1c0407a,nad+ +fold2_MD_idx000330,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALDKEAIAEKRASWRKATENGFKVGTYEELIPQADLVINLTPDKQHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG,seq_21897c2329664d47,nad+ +fold2_WT_idx000332,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MEGGRLGCAVCVLTGASRGFGRALAPQLAGLLSPGSVLLLSARSDSMLRQLKEELCTQQPGLQVVLAAADLGTESGVQQLLSAVRELPRPERLQRLLLINNAGTLGDVSKGFLNINDLAEVNNYWALNLTSMLCLTTGTLNAFSNSPGLSKTVVNISSLCALQPFKGWGLYCAGKAARDMLYQVLAVEEPSVRVLSYAPGPLDTNMQQLARETSMDPELRSRLQKLNSEGELVDCGTSAQKLLSLLQRDTFQSGAHVDFYDI,seq_41213eae04a151ed,nad+ +fold2_MD_idx000338,test,O=C(O)C(=O)COP(=O)(O)O,MAKVSLEKDKIKFLLVEGVHQKALESLRAAGYTNIEFHKGALDDEQLKESIRDAHFIGLRSRTHLTEDVINAAEKLVAIGCFCIGTNQVDLDAAAKRGIPVFNAPFSNTRSVAELVIGELLLLLRGVPEANAKAHRGVWNALAAGSFEARGKKLGIIGYGHIGTQLGILAESLGMYVYFYDIENKLPLGNATQVQHLSDLLNMSDVVSLHVPENPSTKNMMGAKEISLMKPGSLLINASRGTVVDIPALCDALASKHLAGAAIDVFPTEPATNSDPFTSPLCEFDNVLLTPHIGGSTQEAQENIGLEVAGKLIKYSDNGSTLSAVNFPEVSLPLHGGRRLMHIHENRPGVLTALNKIFAEQGVNIAAQYLQTSAQMGYVVIDIEADEDVAEKALQAMKAIPGTIRARLLY,seq_f01603d658581331,nad+ +fold2_WT_idx000345,test,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O,MASGNPYTLKWGIMATGGIAETFCKDLLCNPAIRGADDVRHEIVAVASSSSSKRAEEFLQRIDGAFDAKTYGSYPELVADPNVDIVYVATPHSHHFQNTMLALEAGKNVLCEKAFTVTAAQARKLVETAKAKKLFLMEAVWTRYFPLSIKIRELIAAGEIGTVFRTIADLSINANSEQGQALKFADSHRMVNPDLAGGATLDLGVYPLTWVFQTLYHLQPEEDKEAPTVVASSNKYTTGADENTAIICSFPRHNSIGIASTTMRADTDPEKDTIPAVRIQGSKGEIQVFFPTYRPLKYKVVKTNGEAQTVDCPIPGDPARKGSGHGMFWEADECARCLRDGKLESATLPWKESIVIMETMEEALRQGGVTYPELITTDVYDPKSPLNTGNQ,seq_bcf97a5afbe8176c,nad+ +fold2_WT_idx000347,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MASGNPYTLKWGIMATGGIAETFCKDLLCNPAIRGADDVRHEIVAVASSSSSKRAEEFLQRIDGAFDAKTYGSYPELVADPNVDIVYVATPHSHHFQNTMLALEAGKNVLCEKAFTVTAAQARKLVETAKAKKLFLMEAVWTRYFPLSIKIRELIAAGEIGTVFRTIADLSINANSEQGQALKFADSHRMVNPDLAGGATLDLGVYPLTWVFQTLYHLQPEEDKEAPTVVASSNKYTTGADENTAIICSFPRHNSIGIASTTMRADTDPEKDTIPAVRIQGSKGEIQVFFPTYRPLKYKVVKTNGEAQTVDCPIPGDPARKGSGHGMFWEADECARCLRDGKLESATLPWKESIVIMETMEEALRQGGVTYPELITTDVYDPKSPLNTGNQ,seq_bcf97a5afbe8176c,nad+ +fold2_MD_idx000359,test,O=C(O)C(O)Cc1c[nH]c2ccccc12,MSQNLFNVEDYRKLRQKRLPKMVYDYLEGGAEDEYGVKHNRDVFQQWRFKPKRLVDVSRRSLQAEVLGKRQSMPLLIGPTALNGALWPKGDLALARAATKAGIPFVLSTASNMSIEDLARQCDGDLWFQLYVIHREIAQGMVLKALHTGYTTLVLTTDVAVNGYRERDLHNRFKIPMSYSAKVVLDGCLHPRWSLDFVRHGMPQLANFVSSQTSSLEMQAALMSRQMDASFNWEALRWLRDLWPHKLLVKGLLSAEDADRCIAEGADGVILSNHGGRQLDCAISPMEVLAQSVAKTGKPVLIDSGFRRGSDIVKALALGAEAVLLGRATLYGLAARGETGVDEVLTLLKADIDRTLAQIGCPDITSLSPDYLQNEGVTNTAPVDHLIGKGTHA,seq_2f2e29fe057fb1cd,1-hexanol +fold2_MD_idx000361,test,CCCCCCC(O)C(=O)[O-],MSQNLFNVEDYRKLRQKRLPKMVYDYLEGGAEDEYGVKHNRDVFQQWRFKPKRLVDVSRRSLQAEVLGKRQSMPLLIGPTALNGALWPKGDLALARAATKAGIPFVLSTASNMSIEDLARQCDGDLWFQLYVIHREIAQGMVLKALHTGYTTLVLTTDVAVNGYRERDLHNRFKIPMSYSAKVVLDGCLHPRWSLDFVRHGMPQLANFVSSQTSSLEMQAALMSRQMDASFNWEALRWLRDLWPHKLLVKGLLSAEDADRCIAEGADGVILSNHGGRQLDCAISPMEVLAQSVAKTGKPVLIDSGFRRGSDIVKALALGAEAVLLGRATLYGLAARGETGVDEVLTLLKADIDRTLAQIGCPDITSLSPDYLQNEGVTNTAPVDHLIGKGTHA,seq_2f2e29fe057fb1cd,cyclohexanol +fold2_MD_idx000369,test,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGAGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDPHK,seq_aff85cf42bae9a7b,methanol +fold2_WT_idx000370,test,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,MSSGIHVALVTGGNKGIGLAIVRDLCRLFSGDVVLTARDVTRGQAAVQQLQAEGLSPRFHQLDIDDLQSIRALRDFLRKEYGGLDVLVNNAGIAFKVADPTPFHIQAEVTMKTNFFGTRDVCTELLPLIKPQGRVVNVSSIMSVRALKSCSPELQQKFRSETITEEELVGLMNKFVEDTKKGVHQKEGWPSSAYGVTKIGVTVLSRIHARKLSEQRKGDKILLNACCPGWVRTDMAGPKATKSPEEGAETPVYLALLPPDAEGPHGQFVSEKRVEQW,seq_44eccd8989def675,methanol +fold2_WT_idx000379,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MQDEYYMARALKLAQRGRFTTHPNPNVGCVIVKDGEIVGEGYHQRAGEPHAEVHALRMAGEKAKGATAYVTLEPCSHHGRTPPCCDALIAAGVARVVASMQDPNPQVAGRGLYRLQQAGIDVSHGLMMSEAEQLNKGFLKRMRTGFPYIQLKLGASLDGRTAMASGESQWITSPQARRDVQLLRAQSHAILTSSATVLADDPALTVRWSELDEQTQALYPQQNLRQPIRIVIDSQNRVTPVHRIVQQPGETWFARTQEDSREWPETVRTLLIPEHKGHLDLVVLMMQLGKQQINSIWVEAGPTLAGALLQAGLVDELIVYIAPKLLGSDARGLCTLPGLEKLADAPQFKFKEIRHVGPDVCLHLVGA,seq_695f613bb78296f4,methanol +fold2_MD_idx000391,test,COc1ccccc1O,MNTDRRTLLKLTAGLLLSPLARGQASFPEPPVLKSREGLLEVRLKAAPTPVTVAGREARLWTYGGSFPGPTLRVRPGDTVRLELENLLPESTNLHWHGLPISPKVDDPFLEIPPRETWSYVFTVPQDLAGTFWYHPHLHGRVAPQLFAGLAGAIVVESPVDGIPELREAEEHLLVLKDLELASGRPAAHTPMDWINGKEGNLLLVNGASRPTLRASKATLRLRLLNASNARYYRLQLEGHPLYLIASDGGFLEEPYEVPELLLAPGERAEVLVRFQKEGAFRLLALPYDRGVHMMGGMEHMGHGGMAMGTSQRPQTLLTLVAPPRPKPLPLPKALAKLPALSPNQARVTRRITFTEDMMAGRFFINGKTFDHRRVDFRGRVGDLEVWELENQGDMDHPFHLHTHPFQVLSVNGKAFPYRALKAVVNLKAKEVVRLLVPLKDLPGKTVFHCHIVEHEDRGMMGVLEVG,seq_30e6f89eceb69557,glycol +fold2_WT_idx000395,test,O=Cc1ccncc1,MAASCVLLHTGQKMPLIGLGTWKSEPGQVKAAIKYALTVGYRHIDCAAIYGNELEIGEALQETVGPGKAVPREELFVTSKLWNTKHHPEDVEPALRKTLADLQLEYLDLYLMHWPYAFERGDNPFPKNADGTIRYDATHYKDTWKALEALVAKGLVRALGLSNFSSRQIDDVLSVASVRPAVLQVECHPYLAQNELIAHCQARGLEVTAYSPLGSSDRAWRDPNEPVLLEEPVVQALAEKYNRSPAQILLRWQVQRKVICIPKSVTPSRILQNIQVFDFTFSPEEMKQLDALNKNLRFIVPMLTVDGKRVPRDAGHPLYPFNDPY,seq_af581415c55a97e7,glycol +fold2_WT_idx000397,test,O=Cc1ccc(C(=O)O)cc1,MAASCVLLHTGQKMPLIGLGTWKSEPGQVKAAIKYALTVGYRHIDCAAIYGNELEIGEALQETVGPGKAVPREELFVTSKLWNTKHHPEDVEPALRKTLADLQLEYLDLYLMHWPYAFERGDNPFPKNADGTIRYDATHYKDTWKALEALVAKGLVRALGLSNFSSRQIDDVLSVASVRPAVLQVECHPYLAQNELIAHCQARGLEVTAYSPLGSSDRAWRDPNEPVLLEEPVVQALAEKYNRSPAQILLRWQVQRKVICIPKSVTPSRILQNIQVFDFTFSPEEMKQLDALNKNLRFIVPMLTVDGKRVPRDAGHPLYPFNDPY,seq_af581415c55a97e7,glycol +fold2_MD_idx000401,test,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MNLEKFVDELPIPEVAEPVKKNPRQTYYEIAMEEVFLKVHSDLPPTKLWTYNGGLPLPTIKANRNEKVKVKWMNKLPLKHFLPVDHTIHAGHHDEPEVKTVVHLHGGVTPASSDGYPEAWFSRDFEATGPFFEREVYEYPNHQQACTLWYHDHAMALTRLNVYAGLAGFYLISDAFEKSLELPKDEYDIPLMIMDRTFQEDGALFYPSRPNNTPEDSDLPDPSIVPFFCGETILVNGKVWPYLEVEPRKYRFRILNASNTRTYELHLDNDATILQIGSDGGFLPRPVHHQSFSIAPAERFDVIIDFSAYENQTIVLKNKAGCGQEVNPETDANIMQFKVTRPLKGRAAKTLRPIFKPLPPLRPSRADNERTLTLTGTQDKYGRPIWLLDNQFWNDPVTENPRLGSVEVWNIVNPTRLTHPIHLHLVQFRVIDRRPFDTDIYQSTGEIVYTGPNEAPPLHEQGYKDTIQAHAGEVIRIIARFVPYSGRYVWHCHILEHEDYDMMRPMDIIQ,seq_0d91acb1c7727c84,glycol +fold2_MD_idx000403,test,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MNLEKFVDELPIPEVAEPVKKNPRQTYYEIAMEEVFLKVHSDLPPTKLWTYNGGLPGPTIKANRNEKVKVKWMNKLPLKHFLPVDHTIHAGHHDEPEVKTVVHLHGGVTPASSDGYPEAWFSRDFEATGPFFEREVYEYPNHQQACTLWYHDHAMALTRLNVYAGLAGFYLISDAFEKSLELPKDEYDIPLMIMFRTFQEDGALFYPSRPNNTPEDSDLPDPSIVPFFCGETILVNGKVWPYLEVEPRKYRFRILNASNTRTYELHLDNDATILQIGSDGGFLPRPVHHQSFSIAPAERFDVIIDFSAYENQTIVLKNKAGCGQEVNPETDANIMQFKVTRPLKGRAAKTLRPIFKPLPPLRPSRADNERTLTLTGTQDKYGRPIWLLDNQFWNDPVTENPRLGSVEVWNIVNPTRLTHPIHLHLVQFRVIDRRPFDTDIYQSTGEIVYTGPNEAPPLHEQGYKDTIQAHAGEVIRIIARFVPYSGRYVWHCHILEHEDYDMMRPMDIIQ,seq_97443acc55bcad54,glycol +fold2_WT_idx000406,test,O=Cc1ccc([N+](=O)[O-])cc1,MAASCVLLHTGQKMPLIGLGTWKSEPGQVKAAVKYALSVGYRHIDCAAIYGNEPEIGEALKEDVGPGKAVPREELFVTSKLWNTKHHPEDVEPALRKTLADLQLEYLDLYLMHWPYAFERGDNPFPKNADGTICYDSTHYKETWKALEALVAKGLVQALGLSNFNSRQIDDILSVASVRPAVLQVECHPYLAQNELIAHCQARGLEVTAYSPLGSSDRAWRDPDEPVLLEEPVVLALAEKYGRSPAQILLRWQVQRKVICIPKSITPSRILQNIKVFDFTFSPEEMKQLNALNKNWRYIVPMLTVDGKRVPRDAGHPLYPFNDPY,seq_316225cb796f0a01,16-hydroxyhexadecanoic acid +fold2_WT_idx000410,test,O=Cc1ccc([N+](=O)[O-])cc1,MLSAASRVVSRAAVHCALRSPPPEARALAMSRPPPPRVASVLGTMEMGRRMDAPASAAAVRAFLERGHTELDTAFMYSDGQSETILGGLGLGLGGGDCRVKIATKANPWDGKSLKPDSVRSQLETSLKRLQCPQVDLFYLHAPDHGTPVEETLHACQRLHQEGKFVELGLSNYASWEVAEICTLCKSNGWILPTVYQGMYNATTRQVETELFPCLRHFGLRFYAYNPLAGGLLTGKYKYEDKDGKQPVGRFFGNSWAETYRNRFWKEHHFEAIALVEKALQAAYGASAPSVTSAALRWMYHHSQLQGAHGDAVILGMSSLEQLEQNLAATEEGPLEPAVVDAFNQAWHLVAHECPNYFR,seq_1d424716564e97f5,16-hydroxyhexadecanoic acid +fold2_MD_idx000410,test,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHTDYDMMRPMDITDPHK,seq_51c2e61082045509,16-hydroxyhexadecanoic acid +fold2_MD_idx000411,test,COc1cccc(OC)c1O,MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHTDYDMMRPMDITDPHK,seq_51c2e61082045509,16-hydroxyhexadecanoic acid +fold2_MD_idx000417,test,COc1cccc(OC)c1O,MDRRGFNRRVLLGGAAAATSLSIAPEVAGAAPAAKGITARTAPAGGEVRHLKMYAEKLADGQMGYGFEKGKASVPGPLIEVNEGDTLHIEFTNTMDVRASLHVHGLDYEISSDGTAMNKSDVEPGGTRTYTWRTHKPGRRDDGTWRPGSAGYWHYHDHVVGTEHGTGGIRNGLYGPVIVRRKGDVLPDATHTIVFNDMTINNRKPHTGPDFEATVGDRVEIVMITHGEYYHTFHMHGHRWADNRTGILTGPDDPSRVIDNKITGPADSFGFQIIAGEGVGAGAWMYHCHAQSHSDMGMVGLFLVKKPDGTIPGYEPHEHGGATAKSGESGEPTGGAAAHEHEH,seq_4851b7cf96906048,16-hydroxyhexadecanoic acid +fold2_WT_idx000417,test,CC(C)CCO,MNNFNLHTPTRILFGKGAIAGLREQIPHDARVLITYGGGSVKKTGVLDQVLDALKGMDVLEFGGIEPNPAYETLMNAVKLVREQKVTFLLAVGGGSVLDGTKFIAAAANYPENIDPWHILQTGGKEIKSAIPMGCVLTLPATGSESNAGAVISRKTTGDKQAFHSAHVQPVFAVLDPVYTYTLPPRQVANGVVDAFVHTVEQYVTKPVDAKIQDRFAEGILLTLIEDGPKALKEPENYDVRANVMWAATQALNGLIGAGVPQDWATHMLGHELTAMHGLDHAQTLAIVLPALWNEKRDTKRAKLLQYAERVWNITEGSDDERIDAAIAATRNFFEQLGVPTHLSDYGLDGSSIPALLKKLEEHGMTQLGENHDITLDVSRRIYEAAR,seq_f0f77afcd3d33e97,16-hydroxyhexadecanoic acid +fold2_WT_idx000418,test,CCCCCCCCO,MNNFNLHTPTRILFGKGAIAGLREQIPHDARVLITYGGGSVKKTGVLDQVLDALKGMDVLEFGGIEPNPAYETLMNAVKLVREQKVTFLLAVGGGSVLDGTKFIAAAANYPENIDPWHILQTGGKEIKSAIPMGCVLTLPATGSESNAGAVISRKTTGDKQAFHSAHVQPVFAVLDPVYTYTLPPRQVANGVVDAFVHTVEQYVTKPVDAKIQDRFAEGILLTLIEDGPKALKEPENYDVRANVMWAATQALNGLIGAGVPQDWATHMLGHELTAMHGLDHAQTLAIVLPALWNEKRDTKRAKLLQYAERVWNITEGSDDERIDAAIAATRNFFEQLGVPTHLSDYGLDGSSIPALLKKLEEHGMTQLGENHDITLDVSRRIYEAAR,seq_f0f77afcd3d33e97,16-hydroxyhexadecanoic acid +fold2_WT_idx000423,test,CCCC=O,MAASCVLLHTGQKMPLIGLGTWKSEPGQVKAAVKYALSVGYRHIDCAAIYGNEPEIGEALKEDVGPGKAVPREELFVTSKLWNTKHHPEDVEPALRKTLADLQLEYLDLYLMHWPYAFERGDNPFPKNADGTICYDSTHYKETWKALEALVAKGLVQALGLSNFNSRQIDDILSVASVRPAVLQVECHPYLAQNELIAHCQARGLEVTAYSPLGSSDRAWRDPDEPVLLEEPVVLALAEKYGRSPAQILLRWQVQRKVICIPKSITPSRILQNIKVFDFTFSPEEMKQLNALNKNWRYIVPMLTVDGKRVPRDAGHPLYPFNDPY,seq_316225cb796f0a01,16-hydroxyhexadecanoic acid +fold2_WT_idx000426,test,OC/C=C/c1ccccc1,MSTVAAYAAMSATEPLTKTTITRRDPGPHDVAIDIKFAGICHSDIHTVKAEWGQPNYPVVPGHEIAGVVTAVGSEVTKYRQGDRVGVGCFVDSCRECNSCTRGIEQYCKPGANFTYNSIGKDGQPTQGGYSEAIVVDENYVLRIPDVLPLDVAAPLLCAGITLYSPLRHWNAGANTRVAIIGLGGLGHMGVKLGAAMGADVTVLSQSLKKMEDGLRLGAKSYYATADPDTFRKLRGGFDLILNTVSANLDLGQYLNLLDVDGTLVELGIPEHPMAVPAFALALMRRSLAGSNIGGIAETQEMLNFCAEHGVTPEIELIEPDYINDAYERVLASDVRYRFVIDISAL,seq_c9c8551d87ea4092,nad+ +fold2_WT_idx000427,test,CCCCO,MSTVAAYAAMSATEPLTKTTITRRDPGPHDVAIDIKFAGICHSDIHTVKAEWGQPNYPVVPGHEIAGVVTAVGSEVTKYRQGDRVGVGCFVDSCRECNSCTRGIEQYCKPGANFTYNSIGKDGQPTQGGYSEAIVVDENYVLRIPDVLPLDVAAPLLCAGITLYSPLRHWNAGANTRVAIIGLGGLGHMGVKLGAAMGADVTVLSQSLKKMEDGLRLGAKSYYATADPDTFRKLRGGFDLILNTVSANLDLGQYLNLLDVDGTLVELGIPEHPMAVPAFALALMRRSLAGSNIGGIAETQEMLNFCAEHGVTPEIELIEPDYINDAYERVLASDVRYRFVIDISAL,seq_c9c8551d87ea4092,nad+ +fold2_WT_idx000433,test,O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,MAAVRDYKTALEFAKSLPRLDGLSVQELMDSKTRGGLTYNDFLVLPGLVDFPSSEVSLQTKLTRNITLNTPFVSSPMDTVTESEMAIFMALLGGIGFIHHNCTPEDQADMVRRVKNYENGFINNPIVISPTTTVGEAKSMKERFGFSGFPVTEDGKRNGKLMGIVTSRDIQFVEDNSLLVQDVMTKNPVTGAQGITLSEGNEILKKIKKGKLLIVDDNGNLVSMLSRTDLMKNQNYPLASKSATTKQLLCGAAIGTIDADKERLRLLVEAGLDVVILDSSQGNSIFQLNMIKWIKETFPDLEIIAGNVATREQAANLIAAGADGLRIGMGSGSICITQEVMACGRPQGTAVYNVCEFANQFGIPCMADGGVQNIGHITKALALGSSTVMMGGMLAGTTESPGEYFYQDGKRLKAYRGMGSIDAMQKTGTKGNASTSRYFSESDSVLVAQGVSGAVVDKGSIKKFIPYLYNGLQHSCQDIGYKSLTLLKENVQSGKVRFEFRTASAQLEGGVHNLHSYEKRLHN,seq_5141329fece12fc6,16-hydroxyhexadecanoic acid +fold2_WT_idx000446,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MANLRESSRDKSRWSLEGMTALVTGGSKGIGEAVVEELAMLGARVHTCARDETQLQESLREWQAKGFQVTTSVCDVSSRDQREKLMETVSSLFQGKLNILVNNAGTCITKPTIDYTSEDFSFLMSTNLESSFHLSQLAHPLLKSSGLGSIVLISSVASVVHVNVGSIYGATKGAMNQLARNLACEWASDSIKVNSVCPGFISTPLASNYFRNEEFKKEVENIIPTGRVGEANEVSSLVAYLCLPAASYVTGQTICVDGGFSVNGFTFKSLPLR,seq_a4d619ba8dce7036,benzyl alcohol +fold2_WT_idx000447,test,C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY,seq_59b0effc886193ca,benzyl alcohol +fold2_WT_idx000448,test,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY,seq_59b0effc886193ca,benzyl alcohol +fold2_MD_idx000451,test,Nc1c(N=Nc2ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc2)c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3)c([O-])c12.[Na+].[Na+].[Na+].[Na+],MNLEKFVDELPIPEVAEPVKKNPRQTYYEIAMEEVFLKVHSDLPPTKLWTYNGGLPGPTIKANRNEKVKVKWMNKLPLKHFLPVDHTIHAGHHDEPEVKTVVHLHGGVTPASSDGYPEAWFSRDFEATGPFFEREVYEYPNHQQACTLWYHDHAMALTRLNVYAGLAGFYLISDAFEKSLELPKDEYDIPLMIMDRTFQEDGALFYPSRPNNTPEDSDLPDPSIVPFFCGETILVNGKVWPYLEVEPRKYRFRILNASNTRTYELHLDNDATILQIGSDGGFLPRPVHHQSFSIAPAERFDVIIDFSAYENQTIVLKNKAGCGQEVNPETDANIMQFKVTRPLKGRAAKTLRPIFKPLPPLRPSRADNERTLTLTGTQDKYGRPILLLDNQFWNDPVTENPRLGSVEVWNIVNPTRGKHPIHLHLVQFRVIDRRPFDTDIYQSTGEIVYTGPNEAPPLHEQGYKDTIQAHAGEVIRIIARFVPYSGRYVWHCHILEHEDYDMMRPMDIIQ,seq_430be3dd0c2a29ac,benzyl alcohol +fold2_MD_idx000454,test,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGLTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVFHYPNQQRGAILWYHDHAMELTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTTNEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDPHK,seq_b3a8710b5bd9e878,glycol +fold2_WT_idx000460,test,C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY,seq_59b0effc886193ca,ethanol +fold2_MD_idx000461,test,COc1cccc(OC)c1O,MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGLTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVFHYPNQQRGAILWYHDHAHALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTTNEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDPHK,seq_a8ceb49f1eff687c,ethanol +fold2_MD_idx000467,test,[Cl-],MGSVTPIPLPKIDEPEEYNTNYILFWNHVGLELNRVTHTVGGPLTGPPLSARALGMLHLAIHDAYFSICPPTDFTTFLSPDTENAAYRLPSPNGANDARQAVAGAALKMLSSLYMKPVEQPNPNPGANISDNAYAQLGLVLDRSVLEAPGGVDRESASFMFGEDVADVFFALLNDPRGASQEGYHPTPGRYKFDDEPTHPVVLIPVDPNNPNGPKMPFRQYHAPFYGKTTKRFATQSEHFLADPPGLRSNADETAEYDDAVRVAIAMGGAQALNSTKRSPWQTAQGLYWAYDGSNLIGTPPRFYNQIVRRIAVTYKKEEDLANSEVNNADFARLFALVDVACTDAGIFSWKEKWEFEFWRPLSGVRDDGRPDHGDPFWLTLGAPATNTNDIPFKPPFPAYPAGHATFGGAVFQMVRRYYNGRVGTWKDDEPDNIAIDMMISEELNGVNRDLRQPYDPTAPIEDQPGIVRTRIVRHFDSAWELMFENAISRIFLGVHWRFDAAAARDILIPTTTKDVYAVDNNGATVFQNVEDIRYTTRGTREDPEGLFPIGGVPLGIEIADEIFNNGLKPTPPEIQPMPQETPVQKPVGQQPVKGMWEEEQAPVVKEAP,seq_d50179cbe1bed299,ethanol +fold2_MD_idx000474,test,OO,MGTQPARKLRNRVFPHPHNHRKEKPMANDQVPASKCPVMHGANTTGQNGNLNWWPNALNLDILHQHDRKTNPMDDGFNYAEAFQQLDLAAVKQDLHHLMTDSQSWWPADWGHYGGLMIRMAWHAAGTYRIADGRGGAATGNQRFAPLNSWPDNVNLDKARRLLWPIKKKYGNKLSWGDLIILAGTMAYESMGLKVYGFAGGREDIWHPEKDIYWGAEKEWLASSDHRYGSEDRESLENPLAAVQMGLIFVNPEGVDGHPDPLCTAQDVRTTFARMAMNDEETVALTAGGHTVGKCHGNSKAELIGPEPEGADVVEQGLGWHNQNGKGVGRETMSSGIEGAWTTHPTQWDNGYFYMLFNHEWELKKSPAGAWQWEPVNIKEEDKPVDVEDPNIRHNPIMTDADMAMIKDPIYRQISERFYREPDYFAEVFAKAWFKLTHRDLGPKSRYLGPDVPQEDLIWQDPIPPVDYTLSEGEIKELEQQILASGLTVSELVCTAWDSARTFRSSDYRGGANGARIRLEPQKNWPGNEPTRLAKVLAVLENIQANFAKPVSLADLIVLGGGAAIAKAALDGGIEVNVPFLPGRGDATQAMTDAESFTPLEPIHDGYRNWLKQDYAVSPEELLLERTQLMGLTAPEMTVLIGGMRVLGTNHGGTKHGVFTDRVGVLSNDFFVNLTDMAYQWRPAGNNLYEIGDRQTGEVKWTATKVDLVFGSNSILRSYAEVYAQDDNREKFVRDFVAAWTKVMNADRFDLPRG,seq_a88301b9c9720ed3,ethanol +fold2_MD_idx000483,test,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MPVDKNLRDLEPGIHTDLEGRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQAQTSELWLKLLAHELRAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVLETLTPSEYMGFRDVLGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAGQARLREVLEAPSLYEEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPVFERIYENTDRYWREYSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTGGSSGVGFLQQALALTFFPELFDVRTSVGVDNRPPQGSADAGKR,seq_a23dee1a3c4d0ae9,ethanol +fold2_MD_idx000485,test,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MSGCPFLGNNFGYTFKKLPVEGSEEDKSQTGVNRASKGGLIAGNYLHLEKVLNAQELQSETKGNKIHDEHLFIITHQAYELWFKQILWELDSVREIFQNGHVRDERNMLKVVSRMHRVSVILKLLVQQFSILETMTALDFNDFREYLSPASGFQSLQFRLLENKIGVLQNMRVPYNRRHYRDNFKGEENELLLKSEQEKTLLELVEAWLERTPGLEPHGFNFWGKLEKNITRGLEEEFIRIQAKEESEEKEEQVAEFQKQKEVLLSLFDEKRHEHLLSKGERRLSYRALQGALMIYFYREEPRFQVPFQLLTSLMDIDSLMTKWRYNHVCMVHRMLGSKAGTGGSSGYHYLRSTVSDRYKVFVDLFNLSTYLIPRHWIPKMNPTIHKFLYTAEYCDSSYFSSDESD,seq_62aaa80b3b290412,ethanol +fold2_WT_idx000488,test,CC(=O)CO,MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF,seq_e2e2d86ad934a8ff,1-octanol +fold2_WT_idx000489,test,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF,seq_e2e2d86ad934a8ff,1-octanol +fold2_WT_idx000491,test,O=C(O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF,seq_e2e2d86ad934a8ff,1-octanol +fold2_MD_idx000501,test,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MAHAMENSWTISKEYHIDEEVGFALPNPQENLPDFYNDWMFIAKHLPDLIESGQLRERVEKLNMLSIDHLTDHKSQRLARLVLGCITMAYVWGKGHGDVRKVLPRNIAVPYCQLSKKLELPPILVYADCVLANWKKKDPNKPLTYENMDVLFSFRDGDCSKGFFLVSLLVEIAAASAIKVIPTVFKAMQMQERDTLLKALLEIASCLEKALQVFHQIHDHVNPKAYFSVLRIYLSGWKGNPQLSDGLVYEGFWEDPKEFAGGSAGQSSVFQCFDVLLGIQQTAGGGHAAQFLQDMRRYMPPAHRNFLCSLESNPSVREFVLSKGDAGLREAYDACVKALVSLRSYHLQIVTKYILIPASQQPKENKTSEDPSKLEAKGTGGTDLMNFLKTVRSTTEKSLLKEG,seq_5897b325c88e45c3,nadh +fold2_MD_idx000513,test,NCCS(=O)(=O)O,MSERLSITPLGPYIGAQISGADLTRPLSDNQFEQLYHAVLRHQVVFLRDQAITPQQQRALAQRFGELHIHPVYPHAEGVDEIIVLDTHNDNPPDNDNIHTDVTFIETPPAGAILAAKELPSTGGDTLWTSGIAAYEALSVPFRQLLSGLRAEHDFRKSFPEYKYRKTEEEHQRWREAVAKNPPLLHPVVRTHPVSGKQALFVNEGFTTRIVDVSEKESEALLSFLFAHITKPEFQVRWRWQPNDIAIWDNRVTQHYANADYLPQRRIMHRATILGDKPFYRAG,seq_bb66947634a4befa,(s)-(+)-2-butanol +fold2_WT_idx000518,test,O=CC(O)CO,MATFVELSTKAKMPIVGLGTWKSPLGKVKEAVKVAIDAGYRHIDCAYVYQNEHEVGEAIQEKIQEKAVKREDLFIVSKLWPTFFERPLVRKAFEKTLKDLKLSYLDVYLIHWPQGFKSGDDLFPKDDKGNAIGGKATFLDAWEAMEELVDEGLVKALGVSNFSHFQIEKLLNKPGLKYKPVTNQVECHPYLTQEKLIQYCHSKGITVTAYSPLGSPDRPWAKPEDPSLLEDPKIKEIAAKHKKTAAQVLIRFHIQRNVIVIPKSVTPARIVENIQVFDFKLSDEEMATILSFNRNWRACNVLQSSHLEDYPFNAEY,seq_bb76652a33a599fb,ethanol +fold2_WT_idx000525,test,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O,MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF,seq_e2e2d86ad934a8ff,amp +fold2_MD_idx000535,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFARTTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGARIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG,seq_9ab2d4b6a127f583,acetaldehyde +fold2_MD_idx000538,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFARTTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGNRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG,seq_d7634b67d71363d5,ethanol +fold2_MD_idx000550,test,Clc1cccc2[nH]ccc12,MLASGMLLVALLVCLTVMVLMSVWQQRKSKGKLPPGPTPLPFIGNYLQLNTEQMYNSLMKISERYGPVFTIHLGPRRVVVLCGHDAVREALVDQAEEFSGRGEQATFDWVFKGYGVVFSNGERAKQLRRFSIATLRDFGMGKRGIEERIQEEAGFLIDALRGTGGANIDPTFFLSRTVSNVISSIVFGDRFDYKDKEFLSLLRMMLGIFQFTSTSTGQLYEMFSSVMKHLPGPQQQAFQCLQGLEDFIAKKVEHNQRTLDPNSPRDFIDSFLIRMQEEEKNPNTEFYLKNLVMTTLQLFVGGTETVSTTLRYGFLLLMKHPEVEAKVHEEIDRVIGKNRQPKFEDRAKMPYMEAVIHEIQRFGDVVPMSLARRVKKDTKFRDFFLPKGTEVYPMLGSVLRDPSFFSNPQDFNPQHFLNEKGQFKKSDAFVPFSIGKRNCFGEGLARMELFLFFTTVMQNFRLKSSQSPKDIDVSPKHVGFATIPRNYTMSFLPR,seq_d8292ce6f4f3ae09,1-hexanol +fold2_MD_idx000556,test,Clc1cccc2[nH]ccc12,MLASGMLLVALLVCLTVMVLMSVWQQRKSKGKLPPGPTPLPFIGNYLQLNTEQMYNSLMKISERYGPVFTIHLGPRRVVVLCGHDAVREALVDQAEEFSGRGEQATFDWVFKGYGVVFSNGERAKQLRRFSIATLRDFGVGKRGIEERIQEEAGFLIDALRGTGGANIDPTFFLSRTVSNVISSIVFGDRFDYKDKEFLSLLRMMLGIFQFTSTSTGQLYEMFSSVMKHLPGPQQQAFQLLQGLEDFIAKKVEHNQRTLDPNSPRDFIDSFLIRMQEEEKNPNTEFYLKNLVMTTLQLFIGGTETVSTTLRYGFLLLMKHPEVEAKVHEEIDRVIGKNRQPKFEDRAKMPYMEAVIHEIQRFGDVIPMSLARRVKKDTKFRDFFLPKGTEVYPMLGSVLRDPSFFSNPQDFNPQHFLNEKGQFKKSDAFVPFSIGKRNCFGEGLARMELFLFFTTVMQNFRLKSSQSPKDIDVSPKHVGFATIPRNYTMSFLPR,seq_500d7012e8909a24,benzyl alcohol +fold2_MD_idx000561,test,c1ccc(COc2cccc3[nH]ccc23)cc1,MLASGMLLVALLVCLTVMVLMSVWQQRKSKGKLPPGPTPLPFIGNYLQLNTEQMYNSLMKISERYGPVFTIHLGPRRVVVLCGHDAVREALVDQAEEFSGRGEQATFDWVFKGYGVVFSNGERAKQLRRFSIATLRDFGMGKRGIEERIQEEAGFLIDALRGTGGANIDPTFFLSRTVSNVISSIVFGDRFDYKDKEFLSLLRMMLGIFQFTSTSTGQLYEMFSSVMKHLPGPQQQAFQLLQGLEDFIAKKVEHNQRTLDPNSPRDFIDSFLIRMQEEEKNPNTEFYLKNLVMTTLQLFVGGTETVSTTLRYGFLLLMKHPEVEAKVHEEIDRVIGKNRQPKFEDRAKMPYMEAVIHEIQRFGDVIPMSLARRVKKDTKFRDFFLPKGTEVYPMLGSVLRDPSFFSNPQDFNPQHFLNEKGQFKKSDAFVPFSIGKRNCFGEGLARMELFLFFTTVMQNFRLKSSQSPKDIDVSPKHVGFATIPRNYTMSFLPR,seq_8665780a6a63b9b2,12-hydroxydodecanoic acid +fold2_WT_idx000566,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MAASSTNARLTNPPRLLSKPRLSPTSVANLRFPAADFSTRFFADSSSPRLRSVPFPVVFSDQRRRRSMEPSNVYVASNSTEMEIGSHDIVKNPSLICAPVMADSIDKMVIETSKAHELGADLVEIRLDWLKDFNPLEDLKTIIKKSPLPTLFTYRPKWEGGQYEGDENERRDVLRLAMELGADYIDVELQVASEFIKSIDGKKPGKFKVIVSSHNYQNTPSVEDLDGLVARIQQTGADIVKIATTAVDIADVARMFHITSKAQVPTIGLVMGERGLMSRILCSKFGGYLTFGTLDSSKVSAPGQPTIKDLLDLYNFRRIGPDTKVYGIIGKPVSHSKSPIVHNQAFKSVDFNGVYVHLLVDNLVSFLQAYSSSDFAGFSCTIPHKEAALQCCDEVDPLAKSIGAVNTILRRKSDGKLLGYNTDCIGSISAIEDGLRSSGDPSSVPSSSSPLASKTVVVIGAGGAGKALAYGAKEKGAKVVIANRTYERALELAEAIGGKALSLTDLDNYHPEDGMVLANTTSMGMQPNVEETPISKDALKHYALVFDAVYTPRITRLLREAEESGAITVSGSEMFVRQAYEQFEIFTGLPAPKELYWQIMSKY,seq_f35080c5e4607ab1,nadh +fold2_MD_idx000570,test,Cn1c(=N)[nH]c2c3cccnc3ccc21,MALSQSVPFSATELLLASAIFCLVFWVLKGLRPRVPKGLKSPPEPWGWPLLGHVLTLGKNPHLALSRMSQRYGDVLQIRIGSTPVLVLSRLDTIRQALVRQGDDFKGRPDLYTSTLITDGQSLTFSTDSGPVWAARRRLAQNALNTFSIASDPASSSSCYLEEHVSKEAKALISRLQELMAGPGHFDPYNQVVVSVANVIGAMCFGQHFPESSDEMLSLVKNTHEFVETASSGNPLDFFPILRYLPNPALQRFKAFNQRFLWFLQKTVQEHYQDFDKNSVRDITGALFKHSKKGPRASGNLIPQEKIVNLVNDIFGAGFDTVTTAISWSLMYLVTKPEIQRKIQKELDTVIGRERRPRLSDRPQLPYLEAFILETFRHSSFLPFTFPHSTTRDTTLNGFYIPKKCCVFVNQWQVNHDPELWEDPSEFRPERFLTADGTAINKPLSEKMMLFGMGKRRCIGEVLAKWEIFLFLAILLQQLEFSVPPGVKVDLTPIYGLTMKHARCEHVQARLRFSIN,seq_d04ee45d7e64f953,nadph +fold2_WT_idx000572,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MYTSFHRIDLPRTIVVGGGVLDKAGGYVSGVAQRGSYVLVVSGPTVSSKYFERLRASLEAEGLTVGLKIIRDATVETAEEVAREALESRIEVVAGLGGGKSIDVAKYASKRAGSVFVSIPTVASHDGITSPFSSLKGFDKPISRPAKAPEAIIIDVDVIAEAPRRYNIAGFGDLIGKYTAVLDWRLAHKLRLEYYGEYAASLALLSAKHVSQYAEEIALGTREGYRVLLEALVSSGVSMCIAGSTRPASGSEHLFAHALHIVARNKPLHGEAVGVGTIMMAYLHGKNWRRIRGLLKTVGAPTNAKELGVEDDEVVEALTIAARIRPERYTILGEKGLTREAAEALARKTGVI,seq_ae4deaaeac48de3a,xylitol +fold2_MD_idx000575,test,CCOc1ccc(N=C(C)O)cc1,MALSQSVPFSATELLLASAIFCLVFWVLKGLRPRVPKGLKSPPEPWGWPLLGHVLTLGKNPHLALSRMSQRYGDVLQIRIGSTPVLVLSRLDTIRQALVRQGDDFKGRPDLYTSTLITDGQSLTFSTDSGPVWAARRRLAQNALNTFSIASDPASSSSCYLEEHVSKEAKALISRLQELMAGPGHFDPYNQVVVSVANVIGAMCFGQHFPESSDEMLSLVKNTHEFVETASSGNPLDFFPILRYLPNPALQRFKAFNQRFLWFLQKTVQEHYQDFDKNSVRDITGALFKHSKKGPRASGNLIPQEKIVNLVNDIFGAGFDTVTTAISWSLMYLVTKPEIQRKIQKELDTVIGRERRPRLSDRPQLPYLEAFILETFRHSSFLPFTIPHSTTRDTTLNGFYIPKKCYVFVNQWQVNHDPELWEDPSEFRPERFLTADGTAINKPLSEKMMLFGMGKRRCIGEVLAKWEIFLFLAILLQQLEFSVPPGVKVDLTPIYGLTMKHARCEHVQARLRFSIN,seq_a443cbb327ac48ae,xylitol +fold2_WT_idx000584,test,C[C@H](O)C(=O)[O-],VLVGSGMIGGVMATLIVQKNLGDVVMFDIVKNMPLGKALDTSHTNVMAYSNCQVTGSNTYEDLKGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNYCPNAFIIVVTNPADVMVQLLHQHSGVSKNKIVGLGGVLDTSRLKYYISQKLNVCPRDVNAHIVGAHGNKMVVLKRYITVGGIPLQEFINNKKITDAELDAIFDRTVNTALEIVNYHASPYVAPAAAIIEMAESYLKDLKKVLICSTLLEGQYGHTGVFGGTPLVLGCNGVEQVFELQLNAEEKKMFDDAI,seq_c6d043dbb38a8420,"2,3-pentanedione" +fold2_MD_idx000585,test,C=C(C)[C@H]1CC[C@@]2(C1)C(C)=CCC[C@H]2C,MQFFSLVSIFLFLSFLFLLRKWKNSNSQSKKLPPGPWKLPLLGSMLHMVGGLPHHVLRDLAKKYGPLMHLQLGEVSAVVVTSPDMAKEVLKTHDIAFASRPKLLAPEIVCYNRSDIAFCPYGDYWRQMRKICVLEVLSAKNVRSFSSIRRDEVLRLVNFVRSSTSEPVNFTERLFLFTSSMTCRSAFGKVFKEQETFIQLIKEVIGLAGGFDVADIFPSLKFLHVLTGMEGKIMKAHHKVDAIVEDVINEHKKNLAMGKTNGALGGEDLIDVLLRLMNDGGLQFPITNDNIKAIIFDMFAAGTETSSSTLVWAMVQMMRNPTILAKAQAEVREAFKGKETFDENDVEELKYLKLVIKETLRLHPPVPLLVPRECREETEINGYTIPVKTKVMVNVWALGRDPKYWDDADNFKPERFEQCSVDFIGNNFEYLPFGGGRRICPGISFGLANVYLPLAQLLYHFDWKLPTGMEPKDLDLTELVGITIARKSDLMLVATPYQPSRE,seq_9cadf99c6e26234e,"2,3-pentanedione" +fold2_WT_idx000586,test,C[C@H](O)C(=O)[O-],MTPKPKIVLVGSGMIGGVMATLIVQKNLGDVVMFDVVKNMPQGKALDTSHSNVMAYSNCKVTGSNSYDDLKGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNLCPNAFIIVVTNPVDVMVQLLFEHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNALIVGAHGNKMVLLKRYITVGGIPLQEFINNKKITDEEVEGIFDRTVNTALEIVNLLASPYVAPAAAIIEMAESYLKDIKKVLVCSTLLEGQYGHSNIFGGTPLVIGGTGVEQVIELQLNAEEKTKFDEAVAETKRMKALI,seq_d9ea9f909ba6c67d,"2,3-hexanedione" +fold2_WT_idx000590,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MTPKPKIVLVGSGMIGGVMATLIVQKNLGDVVMFDVVKNMPQGKALDTSHSNVMAYSNCKVTGSNSYDDLKGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNLCPNAFIIVVTNPVDVMVQLLFEHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNALIVGAHGNKMVLLKRYITVGGIPLQEFINNKKITDEEVEGIFDRTVNTALEIVNLLASPYVAPAAAIIEMAESYLKDIKKVLVCSTLLEGQYGHSNIFGGTPLVIGGTGVEQVIELQLNAEEKTKFDEAVAETKRMKALI,seq_d9ea9f909ba6c67d,"3,4-hexanedione" +fold2_WT_idx000599,test,CC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,VLVGSGMIGGVMATLIVQKNLGDVVMFDVVKNMPQGKALDTSHSNVMAYSNCKVTGSNSYDDLKGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNLCPNAFIIVVTNPVDVMVQLLFEHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNALIVGAHGNKMVLLKRYITVGGIPLQEFINNKKITDEEVEGIFDRTVNTALEIVNLLASPYVAPAAAIIEMAESYLKDIKKVLVCSTLLEGQYGHSNIFGGTPLVIGGTGVEQVIELQLNAEEKTKFDEAV,seq_2a8cf2231821c4a6,acetoin +fold2_MD_idx000601,test,CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O,MTSKVPVFRLDDLKSGKVLTELAEAVTTKGIFYLTESGLVDDDHTSARETCVDFFKNGSEEEKRAVTLADRNARRGFSALEWESTAVVTETGKYSDYSTCYSMGIGGNLFPNRGFEDVWQDYFDRMYGAAKDVARAVLNSVGAPLAGEDIDDFVECDPLLRLRYFPEVPEDRVAEEEPLRMGPHYDLSTITLVHQTACANGFVSLQCEVDGEFVDLPTLPGAMVVFCGAVGTLATGGKVKAPKHRVKSPGRDQRVGSSRTSSVFFLRPKPDFSFNVQQSREWGFNVRIPSERTTFREWLGGNYVNIRRDKPAAAEAAVPAAAPVSTAAPIAT,seq_bf962219c3ad6b55,acetoin +fold2_WT_idx000604,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MATLKEKLMTPVAAASAVPSSKITVVGVGQVGMACAVSILGKGLCDELALVDVLEDKLKGEMMDLQHGSLFLQTHKIVADKDYAVTANSKIVVVTAGVRQQEGESRLNLVQRNVGVFKGIIPQIVKYSPNCTILVVSNPVDILTYVTWKLSGLPKHRVIGSGCNLDTARFRYLMAERLGIHPTSCHGWILGEHGDSSVAVWSGVNVAGVSLQELNPAMGTDKDSENWKEVHKQVVESAYEVIRLKGYTNWAIGLSVAELCETMLKNLCRVHSVSTLVKGTYGIENDVFLSLPCVLSASGLTSVINQKLKDDEVAQLKKSADTLWSIQKDLKDM,seq_bfbed60904eede2d,acetoin +fold2_WT_idx000608,test,O=C(O)CCC(=O)C(=O)O,MKNNGGARVVVIGAGFVGASYVFALMNQGIADEIVLIDANESKAIGDAMDFNHGKVFAPKPVDIWHGDYDDCRDADLVVICAGANQKPGETRLDLVDKNIAIFRSIVESVMASGFQGLFLVATNPVDILTYATWKFSGLPHERVIGSGTILDTARFRFLLGEYFSVAPQNVHAYIIGEHGDTELPVWSQAYIGVMPIRKLVESKGEEAQKDLERIFVNVRDAAYQIIEKKGATYYGIAMGLARVTRAILHNENAILTVSAYLDGLYGERDVYIGVPAVINRNGIREVIEIELNDDEKNRFHHSAATLKSVLARAFTR,seq_887bac72978c3dab,acetoin +fold2_WT_idx000611,test,[Co+2],MTAAAGNKDHQKVILVGDGAVGSSYAFALVTQNIAQEVGIIDINVPKTEGDALDLSHALAFTSPKKIYAATYDDCHDADLVVLTAGAPQKPGETRLDLVHKNLKINKEIVTTIVDSGFNGIFLVAANPVDILTYSTWKFSGFPKERVIGSGTSLDSARFRQAIAELVDVDARNVHAYILGEHGDTEFPVWSHANVAGLQIYEWVKNNPDVDEEAMVNLFFNVRDAAYTIIEKKGATFYGIAVALARITKAILNDENSVLPLSVYLEGEYGQNDIYIGAPAIINRQGVKQVIEIPLTDAEQEKMEASASALKEVIETAFAKFEAEEAK,seq_d08722826b28f772,nadph +fold2_MD_idx000614,test,CC(C)CC(=O)C(=O)O,MDTTVPTFSLAELQQGLHQDEFRRCLRDKGLFYLTDCGLTDTELKSAKDLVIDFFEHGSEAEKRAVTSPVPTMRRGFTGLESESTAQITNTGSYSDYSMCYSMGTADNLFPSGDFERIWTQYFDRQYTASRAVAREVLRATGTEPDGGVEAFLDCEPLLRFRYFPQVPEHRSAEEQPLRMAPHYDLSMVTLIQQTPCANGFVSLQAEVGGAFTDLPYRPDAVLVFCGAIATLVTGGQVKAPRHHVAAPRRDQIAGSSKTSSVFFLRPNADFTFSVPLARECGFDVSLDGETATFQDWIGGNYVNIRRTSKA,seq_ac2f182469b9e0bc,nadh +fold2_MD_idx000616,test,CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O,MDTTVPTFSLAELQQGLHQDEFRRCLRDKGLFYLTDCGLTDTELKSAKDLVIDFFEHGSEAEKRAVTSPVPTMRRGFTGLESESTAQITNTGSYSDYSMCYSMGTADNLFPSGDFERIWTQYFDRQYTASRAVAREVLRATGTEPDGGVEAFLDCEPLLRFRYFPQVPEHRSAEEQPLRMAPHYDLSMVTLIQQTPCANGFVSLQAEVGGAFTDLPYRPDAVLVFCGAIATLVTGGQVKAPRHHVAAPRRDQIAGSSFTSSVFFLRPNADFTFSVPLARECGFDVSLDGETATFQDWIGGNYVNIRRTSKA,seq_289d4ebc4176cf99,nadh +fold2_WT_idx000621,test,C[C@H](O)C(=O)[O-],MTGTVSRRKKIAMIGSGMIGGTMGYLCVLRELADVVLFDVVTGMPEGKALDDSQATSIADTNVSVTSANQYEKIAGSDVVIITAGLTKVPGKSDKEWSRNDLLPFNAKIIREVAQGVKKYCPLAFVIVVTNPLDCMVKCFHEASGLPKNMVCGMANVLDSARFRRFIADQLEISPRDIQATVIGTHGDHMLPLARYVTVSGFPLREFIKKGKMTEAKLAEIVERTKKAGGEIVRLLGQGSAYYAPALSAITMAQAFLKDEKRVLPCSVYCQGEYGLHDMFIGLPAVIGGGGIEQVIELELTHEEQECFRKSVDDVVELNKSLAALG,seq_d6f7a0b08fc2a3d9,dihydroxyacetone +fold2_MD_idx000628,test,COc1ccccc1O,MSRQSISLRFPLLLLLLSPSPVFSADPGAPAPVNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPEIWTWLRTTLRPSPSFIHFLLTHGRWLWDFVNATFIRDTLMRLVLTVRSNLIPSPPTYNIAHDYISWESFSNVSYYTRILPSVPRDCPTPMDTKGKKQLPDAEFLSRRFLLRRKFIPDPQSTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDNLERQYQLRLFKDGKLKYQMLNGEVYPPSVEEAPVLMHYPRGIPPQSQMAVGQEAFGLLPGLMLYATIWLREHNRVCDLLKAEHPTWGDEQLFQTARLILIGETIKIVIEEYVQQLSGYFLQLKFDPELLFGAQFQYRNRIAMEFNQLYHWHPLMPDSFRVGPQDYSYEQFLFNTSMLVDYGVEALVDAFSRQPAGRIGGGRNIDHHILHVAVDVIKESRVLRLQPFNEYRKRFGMKPYTSFQELTGEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEMGAPFSLKGLLGNPICSPEYWKASTFGGEVGFNLVKTATLKKLVCLNTKTCPYVSFHVPDPRQEDRPGVERPPTEL,seq_3a8209b853b477b6,l-erythrulose +fold2_MD_idx000636,test,OO,MSRQSISLRFPLLLLLLSPSPVFSADPGAPAPVNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPEIWTWLRTTLRPSPSFIHFLLTHGRWLWDFVNATFIRDTLMRLVLTVRSNLIPSPPTYNIAHDYISWESFSNVSYYTRILPSVPRDCPTPMDTKGKKQLPDAEFLSRRFLLRRKFIPDPQSTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDNLERQYQLRLFKDGKLKYQMLNGEVYPPSVEEAPVLMHYPRGIPPQSQMAVGQEAFGAAPGLMLYATIWLREHNRVCDLLKAEHPTWGDEQLFQTARLILIGETIKIVIEEYVQQLSGYFLQLKFDPELLFGAQFQYRNRIAMEFNQLYHWHPLMPDSFRVGPQDYSYEQFLFNTSMLVDYGVEALVDAFSRQPAGRIGGGRNIDHHILHVAVDVIKESRVLRLQPFNEYRKRFGMKPYTSFQELTGEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEMGAPFSLKGLLGNPICSPEYWKASTFGGEVGFNLVKTATLKKLVCLNTKTCPYVSFHVPDPRQEDRPGVERPPTEL,seq_b4f02ecad8d79311,d-erythrose +fold2_WT_idx000641,test,CC(=O)C(=O)[O-],MTKVFAYAIRKDEEPFLNEWKEAHKDIDVDYTDKLLTPETAKLAKGADGVVVYQQLDYTADTLQALADAGVTKMSLRNVGVDNIDMDKAKELGFQITNVPVYSPNAIAEHAAIQAARVLRQDKRMDEKMAKRDLRWAPTIGREVRDQVVGVVGTGHIGQVFMRIMEGFGAKVIAYDIFKNPELEKKGYYVDSLDDLYKQADVISLHVPDVPANVHMINDKSIAEMKDGVVIVNCSRGRLVDTDAVIRGLDSGKIFGFVMDTYEDEVGVFNKDWEGKEFPDKRLADLIDRPNVLVTPHTAFYTTHAVRNMVVKAFNNNLKLINGEKPDSPVALNKNKF,seq_9b2db7df90abad82,d-threose +fold2_MD_idx000645,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MKNVGFIGWRGMVGSVLMQRMVEERDFDAILPVFFSTSQLGQAAPSFGGTTGTLQDAFDLEALKALDIIVTCQGGDYTNEIYPKLRESGWQGYWIDAASSLRMKDDAIIILDPVNQDVITDGLNNGIRTFVGGNCTVSLMLMSLGGLFANDLVDWVSVATYQAASGGGARHMRELLTQMGHLYGHVADELATPSSAILDIERKVTTLTRSGELPVDNFGVPLAGSLIPWIDKQLDNGQSREEWKGQAETNKILNTSSVIPVDGLCVRVGALRCHSQAFTIKLKKDVSIPTVEELLAAHNPWAKVVPNDREITMRELTPAAVTGTLTTPVGRLRKLNMGPEFLSAFTVGDQLLWGAAEPLRRMLRQLA,seq_55a7e900d8dec59f,l-threose +fold2_MD_idx000663,test,CCCCCCCCCCC/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MWVCSTLWRVRTPARQWRGLLPASGCHGPAASSYSASAEPARVRALVYGHHGDPAKVVELKNLELAAVRGSDVRVKMLAAPINPSDINMIQGNYGFLPELPAVGGNEGVAQVVAVGSNVTGLKPGDWVIPANAGLGTWRTEAVFSEEALIQVPSDIPLQSAATLSVNPCTAYRMLMDFEQLQPGDSVIQNASNSGVGQAVIQIAAALGLRTINVVRDRPDIQKLSDRLKSLGAEHVITEEELRRPEMKNFFKDMPQPRLALNCVGGKSSTELLRQLARGGTMVTYGGMAKQPVVASVSLLIFKDLKLRGFWLSQWKKDHSPDQFKELILTLCDLIRRGQLTAPACSQVPLQDYQSALEASMKPFISSKQILTM,seq_3292e8af35061fc0,l-xylulose +fold2_MD_idx000667,test,O=C(O)C(=O)CC1(C(=O)O)C=CC(O)C=C1,MVAELTALRDQIDEVDKALLNLLAKRLELVAEVGEVQSRFGLPIYVPEREASMLASRRAEAEALGVPPDLIEDVLRRVMRESYSSENDKGFKTLCPSLRPVVIVGGGGQMGRLFEKMLTLSGYQVRILEQHDWDRAADIVADAGMVIVSVPIHVTEQVIGKLPPLPKDCILVDLASVKNGPLQAMLVAHDGPVLGLHPMFGPDSGSLAKQVVVWCDGRKPEAYQWFLEQIQVWGARLHRISAVEHDQNMAFIQALRHFATFAYGLHLAEENVQLEQLLALSSPIYRLELAMVGRLFAQDPQLYADIIMSSERNLALIKRYYKRFGEAIELLEQGDKQAFIDSFRKVEHWFGDYAQRFQSESRVLLRQANDNRQ,seq_540da4986d983d98,threitol +fold2_MD_idx000671,test,O=C(O)C(=O)CC1(C(=O)O)C=CC(O)C=C1,MVAELTALRDQIDEVDKALLNLLAKRLELVAEVGEVKSRFGLPIYVPEREASMLASRRAEAEALGVPPDLIEDVLRRVMRESYSSENDKGFKTLCPSLRPVVIVGGGGQMGRLFEKMLTLSGYQVRILEQHDWDRAADIVADAGMVIVSVPIHVTEQVIGKLPPLPKDCILVDLASVKNGPLQAMLVAHDGPVLGLHPMFGPDSGSLAKQVVVWCDGRKPEAYQWFLEQIQVWGARLHRISAVEHDQNMAFIQALRAFATFAYGLHLAEENVQLEQLLALSSPIYRLELAMVGRLFAQDPQLYADIIMSSERNLALIKRYYKRFGEAIELLEQGDKQAFIDSFRKVEHWFGDYAQRFQSESRVLLRQANDNRQ,seq_22914fb60b932f67,xylitol +fold2_MD_idx000672,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MVAELTALRDQIDEVDKALLNLLAKRLELVAEVGEVQSRFGLPIYVPEREASMLASRRAEAEALGVPPDLIEDVLRRVMRESYSSENDKGFKTLCPSLRPVVIVGGGGQMGRLFEKMLTLSGYQVRILEQHDWDRAADIVADAGMVIVSVPIHVTEQVIGKLPPLPKDCILVDLASVKNGPLQAMLVAHDGPVLGLHPMFGPDSGSLAKQVVVWCDGRKPEAYQWFLEQIQVWGARLHRISAVEHDQNMAFIQALRHFATFAYGLHLAEENVQLEQLLALSSPIYRLELAMVGRLFAQDPQLYADIIMSSERNLALIKRYYKRFGEAIELLEQGDKQAFIDSFRKVEHWFGDYAQRFQSESRVLLRQANDNRQ,seq_540da4986d983d98,xylitol +fold2_MD_idx000673,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MVAELTALRDQIDEVDKALLNLLAKRLELVAEVGEVKSRFGLPIYVPEREASMLASRRAEAEALGVPPDLIEDVLRRVMRESYSSENDKGFKTLCPSLRPVVIVGGGGQMGRLFEKMLTLSGYQVRILEQADWDRAADIVADAGMVIVSVPIHVTEQVIGKLPPLPKDCILVDLASVKNGPLQAMLVAHDGPVLGLHPMFGPDSGSLAKQVVVWCDGRKPEAYQWFLEQIQVWGARLHRISAVEHDQNMAFIQALRHFATFAYGLHLAEENVQLEQLLALSSPIYRLELAMVGRLFAQDPQLYADIIMSSERNLALIKRYYKRFGEAIELLEQGDKQAFIDSFRKVEHWFGDYAQRFQSESRVLLRQANDNRQ,seq_84d7aca57812e9bc,butanoate +fold2_WT_idx000677,test,CCCCCCCCCCCCCC(=O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MAAACRSVKGLVAVITGGASGLGLATAERLVGQGASAVLLDLPNSGGEAQAKKLGNNCVFAPADVTSEKDVQTALALAKGKFGRVDVAVNCAGIAVASKTYNLKKGQTHTLEDFQRVLDVNLMGTFNVIRLVAGEMGQNEPDQGGQRGVIINTASVAAFEGQVGQAAYSASKGGIVGMTLPIARDLAPIGIRVMTIAPGLFGTPLLTSLPEKVCNFLASQVPFPSRLGDPAEYAHLVQAIIENPFLNGEVIRLDGAIRMQP,seq_abafe9445c9acbb8,xylitol +fold2_MD_idx000683,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MNKISQRLLFLFLHFYTIVCFIQNNTQKTFHNVLHNEQIRGKEKAFYRKEKRENIFIGNKMKHLNNMNNTHNNNHYMEKEEQDASNIYKIKEENKNEDICFIAGIGDTNGYGWGIAKELSKRNVKIIFGIWPPVYNIFMKNYKNGKFDNDMIIDKDKKMNILDMLPFDASFDTANDIDEETKNNKRYNMLQNYTIEDVANLIHQKYGKINMLVHSLGNAKEVQKDLLNTSRKGYLDALSKSSYSLISLCKYFVNIMKPQSSIISLTYHASQKVVPGYGGGMSSAKAALESDTRVLAYHLGRNYNIRINTISAGPLKSRAATAINKLNNTYENNTNQNKNRNSHDVHNIMNNSGEKEEKKNSASQNYTFIDYAIEYSEKYAPLRQKLLSTDIGSVASFLLSRESRAITGQTIYVDNGLNIMFLPDDIYRNENE,seq_cc9b22bf969b26dc,xylitol +fold2_MD_idx000685,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MNKISQRLLFLFLHFYTIVCFIQNNTQKTFHNVLHNEQIRGKEKAFYRKEKRENIFIGNKMKHLNNMNNTHNNNHYMEKEEQDASNIYKIKEENKNEDICFIAGIGDTNGYGWGIAKELSKRNVKIIFGIWPPVYNIFMKNYKNGKFDNDMIIDKDKKMNILDMLPFDASFDTANDIDEETKNNKRYNMLQNYTIEDVANLIHQKYGKINMLVHSLANAKEVQKDLLNTSRKGYLDALSKSSYSLISLCKYFVNIMKPQSSIISLTYHASQKVVPGYGGGTSSAKAALESDTRVLAYHLGRNYNIRINTISAGPLKSRAATAINKLNNTYENNTNQNKNRNSHDVHNIMNNSGEKEEKKNSASQNYTFIDYAIEYSEKYAPLRQKLLSTDIGSVASFLLSRESRAITGQTIYVDNGLNIMFLPDDIYRNENE,seq_4237bfaac22adf9f,nad+ +fold2_WT_idx000687,test,C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEATKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAVEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY,seq_66391f85e632a78f,nad+ +fold2_MD_idx000689,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MNKISQRLLFLFLHFYTIVCFIQNNTQKTFHNVLHNEQIRGKEKAFYRKEKRENIFIGNKMKHLNNMNNTHNNNHYMEKEEQDASNIYKIKEENKNEDICFIAGIGDTNGYGWGIAKELSKRNVKIIFGIWPPVYNIFMKNYKNGKFDNDMIIDKDKKMNILDMLPFDASFDTANDIDEETKNNKRYNMLQNYTIEDVANLIHQKYGKINMLVHSLADAKEVQKDLLNTSRKGYLDALSKSSYSLISLCKYFVNIMKPQSSIISLTYHASQKVVPGYGGGMSSAKAALESDTRVLAYHLGRNYNIRINTISAGPLKSRAATAINKLNNTYENNTNQNKNRNSHDVHNIMNNSGEKEEKKNSASQNYTFIDYAIEYSEKYAPLRQKLLSTDIGSVASFLLSRESRAITGQTIYVDNGLNIMFLPDDIYRNENE,seq_b0104d733b792b98,l-xylulose +fold2_WT_idx000691,test,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAHVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY,seq_d446e9e7dd34dcb0,nadph +fold2_WT_idx000694,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MNSPQNVSTKKVTVTGAAGQISYSLLWRIANGEVFGTDTPVELKLLEIPQALGGAEGVAMELLDSAFPLLRNITITADANEAFDGANAAFLVGAKPRGKGEERADLLANNGKIFGPQGKAINDNAADDIRVLVVGNPANTNALIASAAAPDVPASRFNAMMRLDHNRAISQLATKLGRGSAEFNNIVVWGNHSATQFPDITYATVGGEKVTDLVDHDWYVEEFIPRVANRGAEIIEVRGKSSAASAASSAIDHMRDWVQGTEAWSSAAIPSTGAYGIPEGIFVGLPTVSRNGEWEIVEGLEISDFQRARIDANAQELQAEREAVRDLL,seq_76d71add26187636,d-xylulose +fold2_MD_idx000698,test,CCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MALRGVSVRLLSRGPGLHVLRTWVSSAAQTEKGGRTQSQLAKSSRPEFDWQDPLVLEEQLTTDEILIRDTFRTYCQERLMPRILLANRNEVFHQEIISEMGELGVLGPTIKGYGCAGVSSVAYGLLARELERVDSGYRSAMSVQSSLVMHPIYAYGSEEQRQKYLPQLAKGELLGCFGLTEPNSGSDPSSMETRAHYNSSNKSYTLNGTKTWITNSPMADLFVVWARCEDGCIRGFLLEKGMRGLSAPRIQGKFSLRASATGMIIMDGVEVPEENVLPGASSLGGPFGCLNNARYGIAWGVLGASEFCLHTARQYALDRMQFGVPLARNQLIQKKLADMLTEITLGLHACLQLGRLKDQDKAAPEMVSLLKRNNCGKALDIARQARDMLGGNGISDEYHVIRHAMNLEAVNTYEGTHDIHALILGRAITGIQAFTASK,seq_0a9c99b420ef08a0,"2,3-heptanedione" +fold2_MD_idx000705,test,O=C(O)CCC(=O)C(=O)O,MSAKQVSKDEEKEALNLFLSTQTIIKFALRKLGYPGDMYELMKEPQRMLTVRIPVKMDNGSVKVFTGYRSQHNDAVGPTKGGVRFHPEVNEEEVKALSIWMTLKCGIANLPYGGGKGGIICDPRTMSFGELERLSRGYVRAISQIVGPTKDIPAPDVYTNSQIMAWMMDEYSRLREFDSPGFITGKPLVLGGSQGRETATAQGVTICIEEAVKKKGIKLQNARIIIQGFGNAGSFLAKFMHDAGAKVIGISDANGGLYNPDGLDIPYLLDKRDSFGMVTNLFTDVITNEELLEKDCDILVPAAISNQITAKNAHNIQASIVVEAANGPTTIDATKILNERGVLLVPDILASAGGVTVSYFEWVQNNQGYYWSEEEVAEKLRSVMVSSFETIYQTAATHKVDMRLAAYMTGIRKSAEASRFRGWV,seq_f1d6fe83be5aa446,nad+ +fold2_WT_idx000708,test,CC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MTKIALIGSGQIGAIVGELCLLENLGDLILYDVVPGIPQGKALDLKHFSTILGVNRNILGTNQIEDIKDADIIVITAGVQRKEGMTREDLIGVNGKIMKSVAESVKLHCSKAFVICVSNPLDIMVNVFHKFSNLPHEKICGMAGILDTSRYCSLIADKLKVSAEDVNAVILGGHGDLMVPLQRYTSVNGVPLSEFVKKNMISQNEIQEIIQKTRNMGAEIIKLAKASAAFAPAAAITKMIKSYLYNENNLFTCAVYLNGHYNCSNLFVGSTAKINNKGAHPVEFPLTKEEQDLYTESIASVQSNTQKAFDLIK,seq_89d3436e35269a3b,indan-1-ol +fold2_WT_idx000716,test,O=C(O)C(O)Cc1ccc([O-])cc1,MFFEGACAKVVVSGAAGQVGYALLPLIAGGRMLGPNQHLQLNLLDIEPAMKCLEGIRAELMDCAFPLLDRVVITHKPAVAFENVDIAILCGSFPAKPGTLRRDLLQKNAAIFSEHGRLLGELASKDCHVCVVGNPVNTNALVLLNASNGKIKPKNVSALTRLDHNRSLALVAERANAHVRDVKNCIIWGNHSGTQVPDVNSATVRGVPVREAIKDDAYFDGEFMTTVQQRGYEIIRWRGNSSALSAANAAVDQVHDWVLGTPTGTHVSMAVYSDGNPYGVPPGLVFSFPVTCSGGEWQFVENACVTPSVAKHLAATTKELEEERSESLSLAL,seq_f8d27436280b3ba2,nad+ +fold2_MD_idx000717,test,CC[C@H](C)[C@H](N)C(=O)O,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGVIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,seq_a3119027e078ff12,nad+ +fold2_WT_idx000717,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MFFEGACAKVVVSGAAGQVGYALLPLIAGGRMLGPNQHLQLNLLDIEPAMKCLEGIRAELMDCAFPLLDRVVITHKPAVAFENVDIAILCGSFPAKPGTLRRDLLQKNAAIFSEHGRLLGELASKDCHVCVVGNPVNTNALVLLNASNGKIKPKNVSALTRLDHNRSLALVAERANAHVRDVKNCIIWGNHSGTQVPDVNSATVRGVPVREAIKDDAYFDGEFMTTVQQRGYEIIRWRGNSSALSAANAAVDQVHDWVLGTPTGTHVSMAVYSDGNPYGVPPGLVFSFPVTCSGGEWQFVENACVTPSVAKHLAATTKELEEERSESLSLAL,seq_f8d27436280b3ba2,nad+ +fold2_MD_idx000720,test,CC[C@@H](C)C(=O)C(=O)O,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTATDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGVIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,seq_deb8d40e06a85bef,d-psicose +fold2_MD_idx000722,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTATDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGVIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,seq_deb8d40e06a85bef,nadph +fold2_MD_idx000727,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTATDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,seq_9b7238fae7ffb5a2,nad+ +fold2_WT_idx000731,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MLSRLRVVSTTCTLACRHLHIKEKGKPLMLNPRTNKGMAFTLQERQMLGLQGLLPPKIETQDIQALRFHRNLKKMTSPLEKYIYIMGIQERNEKLFYRILQDDIESLMPIVYTPTVGLACSQYGHIFRRPKGLFISISDRGHVRSIVDNWPENHVKAVVVTDGERILGLGDLGVYGMGIPVGKLCLYTACAGIRPDRCLPVCIDVGTDNIALLKDPFYMGLYQKRDRTQQYDDLIDEFMKAITDRYGRNTLIQFEDFGNHNAFRFLRKYREKYCTFNDDIQGTAAVALAGLLAAQKVISKPISEHKILFLGAGEAALGIANLIVMSMVENGLSEQEAQKKIWMFDKYGLLVKGRKAKIDSYQEPFTHSAPESIPDTFEDAVNILKPSTIIGVAGAGRLFTPDVIRAMASINERPVIFALSNPTAQAECTAEEAYTLTEGRCLFASGSPFGPVKLTDGRVFTPGQGNNVYIFPGVALAVILCNTRHISDSVFLEAAKALTSQLTDEELAQGRLYPPLANIQEVSINIAIKVTEYLYANKMAFRYPEPEDKAKYVKERTWRSEYDSLLPDVYEWPESASSPPVITE,seq_689026fd5321a872,nad+ +fold2_MD_idx000736,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFIIGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,seq_98dd25ffe1f4a74e,nad+ +fold2_WT_idx000743,test,CC(=O)C(C)O,MRALAYFKKGDIHFTNDIPRPEIQTDDEVIIDVSWCGICGSDLHEYLDGPIFMPKDGECHKLSNAALPLAMGHEMSGIVSKVGPKVTKVKVGDHVVVDAASSCADLHCWPHSKFYNSKPCDACQRGSENLCTHAGFVGLGVISGGFAEQVVVSQHHIIPVPKEIPLDVAALVEPLSVTWHAVKISGFKKGSSALVLGAGPIGLCTILVLKGMGASKIVVSEIAERRIEMAKKLGVEVFNPSKHGHKSIEILRGLTKSHDGFDYSYDCSGIQVTFETSLKALTFKGTATNIAVWGPKPVPFQPMDVTLQEKVMTGSIGYVVEDFEEVVRAIHNGDIAMEDCKQLITGKQRIEDGWEKGFQELMDHKESNVKILLTPNNHGEMK,seq_63fbfc7db4675d04,d-mannitol +fold2_WT_idx000753,test,O=C([O-])C[C@H](O)C(=O)[O-],MGTNQTQISDEYVTGNSSGVGGGISDVYGEDSATLDQLVTPWVTSVASGYTLMRDPRYNKGLAFTDKERDAHYITGLLPPVVLSQDVQERKVMHNLRQYTVPLQRYMALMDLQERNERLFYKLLIDNVEELLPVVYTPTVGEACQKYGSIYRRPQGLYISLKEKGKILEVLKNWPQRGIQVIVVTDGERILGLGDLGCQGMGIPVGKLSLYTALGGIRPSACLPITIDVGTNNEKLLNNEFYIGLKQKRANGEEYAEFLQEFMCAVKQNYGEKVLVQFEDFANHHAFELLSKYCSSHLVFNDDIQGTASVVLAGLIAAQKVLGKSLADHTFLFLGAGEAGTGIAELIALKISKETGKPIDETRKKIWLVDSKGLIVSERKESLQHFKQPWAHDHKPVKELLAAVNAIKPTVLIGTSGVGKTFTKEVVEAMATLNEKPLILALSNPTSQAECTAEEAYTWTKGRAIFASGSPFDPVQYDGKKFTPGQANNCYIFPGLGLGLIMSGAIRVRDDMLLAASEALASQVTEENFANGLIYPPFANIRKISANIAASVGAKTYELGLASNLPRPKDLVKMAESCMYSPVYRNFR,seq_bf47160a3bf8ca0a,glycol +fold2_WT_idx000754,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MISLTPSLFLNKTVVPGCSTRLSLRQPRTIITPPASLRVFSSLGSNQDPTGSVLIETTATSSSSLETSAADIVPKSTVSGGVQDVYGEDAATEDMPITPWSLSVASGYTLLRDPHHNKGLAFSHRERDAHYLRGLLPPTVISQDLQVKKIMHTLRQYQVPLQKYMAMMDLQETNERLFYKLLIDHVEELLPVIYTPTVGEACQKYGSIFLRPQGLFISLKEKGKIHEVLRNWPEKNIQVIVVTDGERILGLGDLGCQGMGIPVGKLSLYTALGGVRPSACLPVTIDVGTNNEKLLNDEFYIGLRQRRATGEEYSELMHEFMTAVKQNYGEKVVIQFEDFANHNAFDLLAKYGTTHLVFNDDIQGTASVVLAGLIAALRFVGGSLSDHRFLFLGAGEAGTGIAELIALEISKKSHIPLEEARKNIWLVDSKGLIVSSRKESIQHFKKPWAHDHEPIRELVDAVKAIKPTVLIGTSGVGQTFTQDVVETMAKLNEKPIILSLSNPTSQSECTAEEAYTWSQGRAIFASGSPFAPVEYEGKTFVPGQANNAYIFPGFGLGLIMSGTIRVHDDMLLAASEALAEELMEEHYEKGMIYPPFRNIRKISARIAAKVAAKAYELGLATRLPQPKELEQCAESSMYSPSYRSYR,seq_353c0ac502b94e02,l-sorbitol +fold2_WT_idx000755,test,O=C([O-])C[C@H](O)C(=O)[O-],MISLTPSLFLNKTVVPGCSTRLSLRQPRTIITPPASLRVFSSLGSNQDPTGSVLIETTATSSSSLETSAADIVPKSTVSGGVQDVYGEDAATEDMPITPWSLSVASGYTLLRDPHHNKGLAFSHRERDAHYLRGLLPPTVISQDLQVKKIMHTLRQYQVPLQKYMAMMDLQETNERLFYKLLIDHVEELLPVIYTPTVGEACQKYGSIFLRPQGLFISLKEKGKIHEVLRNWPEKNIQVIVVTDGERILGLGDLGCQGMGIPVGKLSLYTALGGVRPSACLPVTIDVGTNNEKLLNDEFYIGLRQRRATGEEYSELMHEFMTAVKQNYGEKVVIQFEDFANHNAFDLLAKYGTTHLVFNDDIQGTASVVLAGLIAALRFVGGSLSDHRFLFLGAGEAGTGIAELIALEISKKSHIPLEEARKNIWLVDSKGLIVSSRKESIQHFKKPWAHDHEPIRELVDAVKAIKPTVLIGTSGVGQTFTQDVVETMAKLNEKPIILSLSNPTSQSECTAEEAYTWSQGRAIFASGSPFAPVEYEGKTFVPGQANNAYIFPGFGLGLIMSGTIRVHDDMLLAASEALAEELMEEHYEKGMIYPPFRNIRKISARIAAKVAAKAYELGLATRLPQPKELEQCAESSMYSPSYRSYR,seq_353c0ac502b94e02,d-mannitol +fold2_MD_idx000758,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFIVGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,seq_3191dc3f91aa65f0,d-glycero-l-gulo-heptitol +fold2_MD_idx000766,test,CSCCC(=O)C(=O)O,MRDVFEMMDRYGHEQVIFCRHPQTGLKAIIALHNTTAGPALGGCRMIPYASTDEALEDVLRLSKGMTYKCSLADVDFGGGKMVIIGDPKKDKSPELFRVIGRFVGGLNGRFYTGTDMGTNPEDMDIIYQESKSFAGLPKSYGGKGDTSIPTALGVFHGMRATARFLWGTDQLKGRVVAIQGVGKVGERLLQLLVEVGAYCKIADIDSVRCEQLKEKYGDKVQLVDVNRIHKESCDIFSPCAKGGVVNDDTIDEFRCLAIVGSANNQLVEDRHGALLQKRSICYAPDYLVNAGGLIQVADELEGFHEERVLAKTEAIYDMVLDIFHRAKNENITTCEAADRIVMERLKKLTDIRRILLEDPRNSARR,seq_b6bbaa3dff497c28,1-(4-hydroxyphenyl)-2-aminoethanol +fold2_WT_idx000782,test,[Mn+2],MALKVATVAGSAAKAVLGPALLCRPWEVLGAHEVPSRNIFSEQTIPPSAKYGGRHTVTMIPGDGIGPELMLHVKSVFRHACVPVDFEEVHVSSNADEEDIRNAIMAIRRNRVALKGNIETNHNLPPSHKSRNNILRTSLDLYANVIHCKSLPGVVTRHKDIDILIVRENTEGEYSSLEHESVAGVVESLKIITKAKSLRIAEYAFKLAQESGRKKVTAVHKANIMKLGDGLFLQCCREVAARYPQITFENMIVDNTTMQLVSRPQQFDVMVMPNLYGNIVNNVCAGLVGGPGLVAGANYGHVYAVFETATRNTGKSIANKNIANPTATLLASCMMLDHLKLHSYATSIRKAVLASMDNENMHTPDIGGQGTTSEAIQDVIRHIRVINGRAVEA,seq_090df17f30f342b7,nadp+ +fold2_WT_idx000795,test,O=C(O)CCC(=O)C(=O)O,MSNAPKIKVSGPVVELDGDEMTRVIWKLIKDMLILPYLDIRLDYYDLGIEHRDATDDQVTIDAAYAIKKHGVGVKCATITPDEARVEEFNLKKMWLSPNGTIRNILGGTIFREPIVISNVPRLVPGWTKPIVIGRHAFGDQYRATNFKVDQPGTVTLTFTPADGSAPIVHEMVSIPEDGGVVLGMYNFKESIRDFARASFSYGLNAKWPVYLSTKNTILKAYDGMFKDEFERVYEEEFKAQFEAAGLTYEHRLIDDMVAACLKWEGGYVWACKNYDGDVQSDTVAQGYGSLGLMTSVLMTADGKTVEAEAAHGTVTRHYRQYQAGKPTSTNPIASIFAWTRGLQHRGKLDGTPEVIDFAHKLESVVIATVESGKMTKDLAILIGPEQDWLNSEEFLDAIADNLEKELAN,seq_5e3feac88f23769a,nadp+ +fold2_MD_idx000797,test,CC(C)[C@H](N)C(=O)O,MTDVTGAPADVLHTLFHSDQGGHEQVVLSQDRASGLKAVIALHSTALGPALGGTRFYPYANEAEAVADALNLARGMSYKNAMAGLEHGGGKAVIIGDPEQIKSEELLLAYGRFVASLGGRYVTACDVGTYVADMDVVARECRWTTGRSPENGGAGDSSVLTSFGVYQGMRAAAQHLWGDPTLRDRTVGIAGVGKVGHHLVEHLLAEGAHVVVTDVRKDVVRSLTERHPSVVAVADTDALIRVENLDIYAPCALGGALNDETVPVLTAKVVCGAANNQLAHPGVEKDLADRGILYAPDYVVNAGGVIQVADELHGFDFDRCKAKAAKIYDTTLAIFARAKEDGIPPAAAADRIAEQRMAEARARR,seq_9495ca24373301fc,nadph +fold2_MD_idx000800,test,C[C@@H](N)C(=O)O,MKRHYEAVVIGGGIIGSAIAYYLAKENKNTALFESGTMGGRTTSAAAGMLGAHAECEERDAFFDFAMHSQRLYKGLGEELYALSGVDIRQHNGGMFKLAFSEEDVLQLRQMDDLDSVSWYSKEEVLEKEPYASGDIFGASFIQDDVHVEPYFVCKAYVKAAKMLGAEIFEHTPVLHVERDGEALFIKTPSGDVWANHVVVASGVWSGMFFKQLGLNNAFLPVKGECLSVWNDDIPLTKTLYHDFCYIVPRKSGRLVVGATMKPGDWSETPDLGGLESVMKKAKTMLPAIQNMKVDRFWAGLRPGTKDGKPYIGRHPEDSRILFAAGHFRNGILLAPATGALISDLIMNKEVNQDWLHAFRIDRKEAVQI,seq_1af8885998b3af7f,20alpha-hydroxy-4-pregnen-3-one +fold2_WT_idx000815,test,O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MSADFGLIGLAVMGQNLILNAADHGFTVCAYNRTQSKVDHFLANEAKGKSIIGATSIEDFISKLKRPRKVMLLVKAGAPVDALINQIVPLLEKGDIIIDGGNSHFPDSNRRYEELKKKGILFVGSGVSGGEEGARYGPSLMPGGSEEAWPHIKNIFQSISAKSDGEPCCEWVGPAGAGHYVKMVHNGIEYGDMQLICEAYDIMKRLGGFTDKEISDVFAKWNNGVLDSFLVEITRDILKFDDVDGKPLVEKIMDTAGQKGTGKWTAINALDLGMPVTLIGEAVFARCLSALKNERIRASKVLPGPEVPKDAVKDREQFVDDLEQALYASKIISYAQGFMLIREAAATYGWKLNNPAIALMWRGGCIIRSVFLGQITKAYREEPDLENLLFNKFFADAVTKAQSGWRKSIALATTYGIPTPAFSTALSFYDGYRSERLPANLLQAQRDYFGAHTFRVLPECASDNLPVDKDIHINWTGHGGNVSSSTYQA,seq_f2706c37cdcb9d03,sepiapterin +fold2_WT_idx000817,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MQFNVAIMTKRTFGVIGLAVMGENLALNVESRGFPIAVFNRSPNKTEKFMAERAVGKDIKAAYTVEEFVQLLERPRKILVMVKAGGPVDAVINELKPLLEEGDMIIDGGNSLYEDTERRTKDLEATGLGFVGMGVSGGEEGALLGPSLMPGGTPAAYKELEPILTKIAAQVEDPDNPACVTFIGPGGAGHYVKMVHNGIEYGDMQLIAEAYDILKNGLGLSNEQLHEVFGQWNQTDELNSFLIEISTDIFAKKDPETGGHLIDYILDAAGQKGTGRWTVMSGLELGVPIPTIYAAVNARVMSSLKEERVAASGQLSGPSKTFSGDVEAWIPKVRDALYCSKMCSYAQGMALIAKASQEFGYDVNLPEIARIWKGGCIIRAGFLDKIKKAFKDNPQLPNLLLAPEFKQSILDRQGPWREVLMLANEMGIAVPAFSSSLDYFDSYRRAVLPQNLTQAQRDYFGAHTYERTDKPRGEFFHTEWLD,seq_aa99d1579a373ac1,sepiapterin +fold2_WT_idx000818,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MQFNVAIMTKRTFGVIGLAVMGENLALNVESRGFPIAVFNRSPNKTEKFMAERAVGKDIKAAYTVEEFVQLLERPRKILVMVKAGGPVDAVINELKPLLEEGDMIIDGGNSLYEDTERRTKDLEATGLGFVGMGVSGGEEGALLGPSLMPGGTPAAYKELEPILTKIAAQVEDPDNPACVTFIGPGGAGHYVKMVHNGIEYGDMQLIAEAYDILKNGLGLSNEQLHEVFGQWNQTDELNSFLIEISTDIFAKKDPETGGHLIDYILDAAGQKGTGRWTVMSGLELGVPIPTIYAAVNARVMSSLKEERVAASGQLSGPSKTFSGDVEAWIPKVRDALYCSKMCSYAQGMALIAKASQEFGYDVNLPEIARIWKGGCIIRAGFLDKIKKAFKDNPQLPNLLLAPEFKQSILDRQGPWREVLMLANEMGIAVPAFSSSLDYFDSYRRAVLPQNLTQAQRDYFGAHTYERTDKPRGEFFHTEWLD,seq_aa99d1579a373ac1,sepiapterin +fold2_MD_idx000825,test,C[C@@H](N)c1ccccc1,MRVVVIGAGVIGLSTALCIHERYHSVLQPLDVKVYADRFTPFTTTDVAAGLWQPYTSEPSNPQEANWNQQTFNYLLSHIGSPNAANMGLTPVSGYNLFREAVPDPYWKDMVLGFRKLTPRELDMFPDYRYGWFNTSLILEGRKYLQWLTERLTERGVKFFLRKVESFEEVARGGADVIINCTGVWAGVLQPDPLLQPGRGQIIKVDAPWLKNFIITHDLERGIYNSPLIIPGLQAVTLGGTFQVGNWNEINNIQDHNTIWEGCCRLEPTLKDAKIVGEYTGFGPVRPQVRLEREQLRFGSSNTEVIHNYGHGGYGLTIHWGCALEVAKLFGKVLEERNLLTMPPSHL,seq_c0e81cbafbeba9c5,nadp+ +fold2_MD_idx000828,test,NCCc1c[nH]c2ccc(O)cc12,MTDLEKPNLAGHMFDVGLIGGGISGLAAAKLLSEYKINVLVLEARDRVGGRTYTVRNEHVKWVDVGGAYVGPTQNRILRLSKELGIETYKVNVNERLVQYVKGKTYPFRGAFPPVWNPLAYLDYNNLWRTMDEMGKEIPVDAPWQARHAQEWDKMTMKDLIDKICWTKTAREFAYLFVNINVTSEPHEVSALWFLWYVRQCGGTARIFSVTNGGQERKFVGGSGQVSEQIMGLLGDKVKLSSPVTYIDQTDDNIIVETLNHEHYECKYVISAIPPILTAKIHFKPELPPERNQLIQRLPMGAVIKCMVYYKEAFWKKKDYCGCMIIEDEEAPIAITLDDTKPDGSLPAIMGFILARKADRQAKLHKDIRKRKICELYAKVLGSQEALYPVHYEEKNWCEEQYSGGCYTAAFPPGIMTQYGRVIRQPVGRIYFAGTETATQWSGYMEGAVEAGERAAREVLNALGKVAKKDIWVEEPESKDVPAIEITHTFLERNLPSVPGLLKITGVSTSVALLCFVLYKIKKLPC,seq_08b1399bfc591a95,d-xylose +fold2_WT_idx000830,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MKAIIVKPPNAGVQVKDVDEKKLDSYGKIKIRTIYNGICGTDREIVNGKLTLSTLPKGKDFLVLGHEAIGVVEESYHGFSQGDLVMPVNRRGCGICRNCLVGRPDFCETGEFGEAGIHKMDGFMREWWYDDPKYLVKIPKSIEDIGILAQPLADIEKSIEEILEVQKRVPVWTCDDGTLNCRKVLVVGTGPIGVLFTLLFRTYGLEVWMANRREPTEVEQTVIEETKTNYYNSSNGYDKLKDSVGKFDVIIDATGADVNILGNVIPLLGRNGVLGLFGFSTSGSVPLDYKTLQEIVHTNKTIIGLVNGQKPHFQQAVVHLASWKTLYPKAAKMLITKTVSINDEKELLKVLREKEHGEIKIRILWE,seq_26ebdf4343cda652,d-xylose +fold2_WT_idx000834,test,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MYTDLKDKVVVITGGSTGLGRAMAVRFGQEEAKVVINYYNNEEEALDAKKEVEEAGGQAIIVQGDVTKEEDVVNLVQTAIKEFGTLDVMINNAGVENPVPSHELSLDNWNKVIDTNLTGAFLGSREAIKYFVENDIKGNVINMSSVHEMIPWPLFVHYAASKGGMKLMTETLALEYAPKGIRVNNIGPGAMNTPINAEKFADPVQRADVESMIPMGYIGKPEEVAAVAAFLASSQASYVTGITLFADGGMTKYPSFQAGRG,seq_f995e7a8bb0e6348,d-glucose +fold2_MD_idx000836,test,NCCc1c[nH]c2ccccc12,MTDLEKPNLAGHMFDVGLIGGGISGLAAAKLLSEYKINVLVLEARDRVGGRTYTVRNEHVKWVDVGGAYVGPTQNRILRLSKELGIETYKVNVNERLVQYVKGKTYPFRGAFPPVWNPLAYLDYNNLWRTMDEMGKEIPVDAPWQARHAQEWDKMTMKDLIDKICWTKTAREFAYLFVNINVTSEPHEVSALWFLWYVRQCGGTARIFSVTNGGQERKFVGGSGQVSEQIMGLLGDKVKLSSPVTYIDQTDDNIIVETLNHEHYECKYVISAIPPILTAKIHFKPELPPERNQLIQRLPMGAVIKCMVYYKEAFWKKKDYCGCMIIEDEEAPIAITLDDTKPDGSLPAIMGFILARKADRQAKLHKDIRKRKICELYAKVLGSQEALYPVHYEEKNWCEEQYSGGCATAYFPPGIMTQYGRVIRQPVGRIYFAGTETATQWSGYMEGAVEAGERAAREVLNALGKVAKKDIWVEEPESKDVPAIEITHTFLERNLPSVPGLLKITGVSTSVALLCFVLYKIKKLPC,seq_2cdfb509b0bbb64b,nadp+ +fold2_MD_idx000837,test,NCCc1c[nH]c2ccccc12,MTDLEKPNLAGHMFDVGLIGGGISGLAAAKLLSEYKINVLVLEARDRVGGRTYTVRNEHVKWVDVGGAYVGPTQNRILRLSKELGIETYKVNVNERLVQYVKGKTYPFRGAFPPVWNPLAYLDYNNLWRTMDEMGKEIPVDAPWQARHAQEWDKMTMKDLIDKICWTKTAREFAYLFVNINVTSEPHEVSALWFLWYVRQCGGTARIFSVTNGGQERKFVGGSGQVSEQIMGLLGDKVKLSSPVTYIDQTDDNIIVETLNHEHYECKYVISAIPPILTAKIHFKPELPPERNQLIQRLPMGAVIKCMVYYKEAFWKKKDYCGCMIIEDEEAPIAITLDDTKPDGSLPAIMGFILARKADRQAKLHKDIRKRKICELYAKVLGSQEALYPVHYEEKNWCEEQYSGGCFTAYFPPGIMTQYGRVIRQPVGRIYFAGTETATQWSGYMEGAVEAGERAAREVLNALGKVAKKDIWVEEPESKDVPAIEITHTFLERNLPSVPGLLKITGVSTSVALLCFVLYKIKKLPC,seq_6bc75aa33c6a31ed,d-galactose +fold2_WT_idx000848,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MAVTQTAQACDLVIFGAKGDLARRKLLPSLYQLEKAGQLNPDTRIIGVGRADWDKAAYTKVVREALETFMKETIDEGLWDTLSARLDFCNLDVNDTAAFSRLGAMLDQKNRITINYFAMPPSTFGAICKGLGEAKLNAKPARVVMEKPLGTSLATSQEINDQVGEYFEECQVYRIDHYLGKETVLNLLALRFANSLFVNNWDNRTIDHVEITVAEEVGIEGRWGYFDKAGQMRDMIQNHLLQILCMIAMSPPSDLSADSIRDEKVKVLKSLRRIDRSNVREKTVRGQYTAGFAQGKKVPGYLEEEGANKSSNTETFVAIRVDIDNWRWAGVPFYLRTGKRLPTKCSEVVVYFKTPELNLFKESWQDLPQNKLTIRLQPDEGVDIQVLNKVPGLDHKHNLQITKLDLSYSETFNQTHLADAYERLLLETMRGIQALFVRRDEVEEAWKWVDSITEAWAMDNDAPKPYQAGTWGPVASVAMITRDGRSWNEFE,seq_9eda182915a219dc,cinnamyl alcohol +fold2_WT_idx000867,test,O=Cc1ccc(Cl)cc1,MSSKLHCVKLNDGHFIPALGFGTYKPKEVPKSKSLEAAHLAIDVGYRHIDTASAYQVEEEIGQAIQSKIKAGVVKREDMFITTKLWCSCFRTEMVRPALEKSLKNLQLDYVDLFLIHYPVPIKSSVDESPLDEKGKFLLDTVDFCDTWEMLEKCKDAGLVKSIGVSNFNHKQLERLLNKPGLKYKPVCNQVECHLYLNQSKLLDYCKSKDIVLVAYGALGTQRYKEWVDQNSPVLLDDPILCDVAKKNKRSPALIALRYLFQRGVVPLAQSFKENEMRENLQVFEFQLSPEDMKTLDGLNKNFRYLSAEFLADHPEYPFSEEY,seq_7387819660421880,nadph +fold2_MD_idx000868,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPGRKNIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNVHSYCFEILERR,seq_257f5d80f1450545,nadph +fold2_WT_idx000874,test,C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,MSSKLHCVKLNDGHFIPALGFGTYKPKEVPKSKSLEAAHLAIDVGYRHIDTASAYQVEEEIGQAIQSKIKAGVVKREDMFITTKLWCSCFRTEMVRPALEKSLKNLQLDYVDLFLIHYPVPIKSSVDESPLDEKGKFLLDTVDFCDTWEMLEKCKDAGLVKSIGVSNFNHKQLERLLNKPGLKYKPVCNQVECHLYLNQSKLLDYCKSKDIVLVAYGALGTQRYKEWVDQNSPVLLDDPILCDVAKKNKRSPALIALRYLFQRGVVPLAQSFKENEMRENLQVFEFQLSPEDMKTLDGLNKNFRYLSAEFLADHPEYPFSEEY,seq_7387819660421880,nadph +fold2_MD_idx000875,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MERSSNEVSNPVAGNFVFPSNATFGMGDRVRKKSGAAWQGQIVGWYCTNLTPEGYAVESEAHPGSVHIYPVAALERIN,seq_e53489ab146e9f7a,nadph +fold2_WT_idx000876,test,C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,MSSKLHCVKLNDGHFIPALGFGTYKPKEVPKSKSLEAAHLAIDVGYRHIDTASAYQVEEEIGQAIQSKIKAGVVKREDMFITTKLWCSCFRTEMVRPALEKSLKNLQLDYVDLFLIHYPVPIKSSVDESPLDEKGKFLLDTVDFCDTWEMLEKCKDAGLVKSIGVSNFNHKQLERLLNKPGLKYKPVCNQVECHLYLNQSKLLDYCKSKDIVLVAYGALGTQRYKEWVDQNSPVLLDDPILCDVAKKNKRSPALIALRYLFQRGVVPLAQSFKENEMRENLQVFEFQLSPEDMKTLDGLNKNFRYLSAEFLADHPEYPFSEEY,seq_7387819660421880,nadph +fold2_WT_idx000896,test,Cc1ncc(CO)c(C=O)c1O,MPIVSGFKVGPIGFGLMGLTWKPKQTPDEEAFEVMNYALSQGSNYWDAGEFYGVDPPTSNLDLLARYFEKYPENANKVFLSVKGGLDFKTLVPDGNPDFVSKSVENVIAHLRGTKKLDLFQCARVDPNVPIETTMKTLKGFVDSGKISCVGLSEVSAETIKRAHAVVPIAAVEVEYSLFSRDIETNGIMDICRKLSIPIIAYSPFCRGLLTGRIKTVEDLKEFAKSFPFLEYLDRFSPDVFAKNLPFLQAVEQLAKKFGMTMPEFSLLFIMASGNGLVIPIPGSTSVSRTKSNLNALNKSLSPEQFKEAKEVLSKYPIYGLRYNEQLAGTLSV,seq_a506492e5341f7cd,nadph +fold2_WT_idx000920,test,CCC(C(=O)O)C(O)C(=O)O,MSKNYHIAVLPGDGIGPEVMTQALKVLDAVRNRFAMRITTSHYDVGGAAIDNHGQPLPPATVEGCEQADAVLFGSVGGPKWEHLPPDQQPERGALLPLRKHFKLFSNLRPAKLYQGLEAFCPLRADIAANGFDILCVRELTGGIYFGQPKGREGSGQYEKAFDTEVYHRFEIERIARIAFESARKRRHKVTSIDKANVLQSSILWREIVNEIATEYPDVELAHMYIDNATMQLIKDPSQFDVLLCSNLFGDILSDECAMITGSMGMLPSASLNEQGFGLYEPAGGSAPDIAGKNIANPIAQILSLALLLRYSLDADDAACAIERAINRALEEGIRTGDLARGAAAVSTDEMGDIIARYVAEGV,seq_404d21cd07642e56,nadph +fold2_MD_idx000922,test,NCC(O)c1ccccc1,MSGADRSPNAGAAPDSAPGQAAVASAYQRFEPRAYLRNNYAPPRGDLCNPNGVGPWKLRCLAQTFATGEVSGRTLIDIGSGPTVYQLLSACSHFEDITMTDFLEVNRQELGRWLQEEPGAFNWSMYSQHACLIEGKGECWQDKERQLRARVKRVLPIDVHQPQPLGAGSPAPLPADALVSAFCLEAVSPDLASFQRALDHITTLLRPGGHLLLIGALEQSWYLAGEARLTVVPVSEEEVREALVRSGYKVRDLRTYIMPAHLQTGVDDVKGVFFAWAQKVGL,seq_9d4975bd2ff8499c,nadph +fold2_WT_idx000923,test,CC(C)(CO)C(=O)C(=O)[O-],MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKEAIAEKRASWRKATENGFKVGTYEELIPQADLVINLTPDKQHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG,seq_b11eb93d37392ca7,nadph +fold2_WT_idx000926,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKEAIAEKRASWRKATENGFKVGTYEELIPQADLVINLTPDKQHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG,seq_b11eb93d37392ca7,nadph +fold2_WT_idx000930,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKEAIAEKRASWRKATENGFKVGTYEELIPQADLVINLTPDKQHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG,seq_b11eb93d37392ca7,nadph +fold2_MD_idx000930,test,N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21,MLEQPYLDLAKKVLDEGHFKPDDTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV,seq_02a031df64f6c9aa,nadph +fold2_MD_idx000933,test,O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1,MLEQPYLDLAKKVLDEGHFKPDLTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV,seq_f96d93a1cfeddef6,nadph +fold2_WT_idx000935,test,OCC1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O,MSTPENLSFVLQKPFDVKFEDRPIPKLSDPYSVKIQVKKTGICGSDVHYFTHGAIGDFVVKAPMVLGHESSGVVLEVGSEVKSLKVGDRVAMEPGVPSRHSDEYKSGRYNLCPHMAFAATPPYDGTLCKYYILPEDFCVKLPEHVSLEEGALVEPLSVAVHSSKLGNIKPGSHVAIYGAGPVGLLVAAVASAFGAESVTIIDLVESRLNLAKELGATATVQVDFKDTPKESAAKVVAANNGIAPDVVIDASGAEASINSAINAIRPGGTYVQVGMGKPDVSFPIATLIGKELTVKGSFRYGYGDYPLAVSLLASGKVNVKKLITHEVKFEDAAEAFQLVRDGKAIKCIINGPE,seq_abc0afc4acd81802,nadph +fold2_MD_idx000943,test,N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21,MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRPLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV,seq_685d10f16410271e,nadph +fold2_WT_idx000948,test,O=Cc1ccccc1C(=O)O,MLRAASRAVGRAAVRSAQRSGTSVGRPLAMSRPPPPRAASGAPLRPATVLGTMEMGRRMDASASAASVRAFLERGHSELDTAFMYCDGQSENILGGLGLGLGSGDCTVKIATKANPWEGKSLKPDSIRSQLETSLKRLQCPRVDLFYLHAPDHSTPVEETLRACHQLHQEGKFVELGLSNYASWEVAEICTLCKSNGWILPTVYQGMYNATTRQVEAELLPCLRHFGLRFYAYNPLAGGLLTGKYKYEDKDGKQPVGRFFGNNWAETYRNRFWKEHHFEAIALVEKALQTTYGTNAPRMTSAALRWMYHHSQLQGTRGDAVILGMSSLEQLEQNLAATEEGPLEPAVVEAFDQAWNMVAHECPNYFR,seq_e051d74d8d8e1d7d,nadph +fold2_MD_idx000964,test,N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21,MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHILDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV,seq_7edc7a9f7622c074,4-oxonon-2-enal +fold2_WT_idx000970,test,O=CC(O)C(O)C(O)C(O)C(O)CO,MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ,seq_3898336aab26c3bd,menadione +fold2_MD_idx000975,test,N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21,MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFMIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV,seq_9682e8a8fe137ee6,menadione +fold2_WT_idx000980,test,O=O,METRDVLIVGGGVIGCATAYELSQYKLKVTLVEKHHYLAQETSHANSGVIHTGIDPNPHKLTAKYNILGKKLWLNTYFKRLGFPRQKIRTLIVAFNEMEREQLEVLKQRGIANQINLEDIQMLSKEETLKLEPYVNPEIVAGLKIEGSWAIDPVLASKCLALAAQQNKVQICTNTEVTNISKQVDGTYLVWTNNETTPSFKVKKIIDAAGHYADYLAHLAKADDFEQTTRRGQYVVVTNQGELHLNSMVFMVPTIHGKGVIVSPMLDGNFLVGPTALDGVDKEATRYITKDAPCMLTKIGKHMVPSLNINNALISFAGSRPIDKATNDFIIRVAHNDPDFVILGGMKSPGLTAAPAIVREAVRLLNWKLTKKPNWNGKYNLPWI,seq_b11542cbaa679b9d,menadione +fold2_WT_idx000985,test,OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O,YLPAQQIDVQSSLLSDPSKVAGKTYDYIIAGGGLTGLTVAAKLTENPKIKVLVIEKGFYESNDGAIIEDPNAYGQIFGTTVDQNYLTVPLINNRTNNIKAGKGLGGSTLINGDSWTRPDKVQIDSWEKVFGMEGWNWDNMFEYMKKAEAARTPTAAQLAAGHSFNATCHGTNGTVQSGARDNGQPWSPIMKALMNTVSALGVPVQQDFLCGHPRGVSMIMNNLDENQVRVDAARAWLLPNYQRSNLEILTGQMVGKVLFKQTASGPQAVGVNFGTNKAVNFDVFAKHEVLLAAGSAISPLILEYSGIGLKSVLDQANVTQLLDLPVGINMQDQTTTTVSSRASSAGAGQGQAVFFANFTETFGDYAPQARDLLNTKLDQWAEETVARGGFHNVTALKVQYENYRNWLLDEDVAFAELFMDTEGKINFDLWDLIPFTRGSVHILSSDPYLWQFANDPKFFLNEFDLLGQAAASKLARDLTSQGAMKEYFAGETLPGYNLVQNATLSQWSDYVLQNFRPNWHAVSSCSMMSRELGGVVDATAKVYGTQGLRVIDGSIPPTQVSSHVMTIFYGMALKVADAILDDYAKSA,seq_53983912c5a7ff56,menadione +fold2_MD_idx000988,test,N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21,MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAT,seq_16e147409dc3cdea,menadione +fold2_WT_idx000997,test,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O,MKHLLTLALCFSSINAVAVTVPHKAVGTGIPEGSLQFLSLRASAPIGSAISRNNWAVTCDSAQSGNECNKAIDGNKDTFWHTFYGANGDPKPPHTYTIDMKTTQNVNGLSMLPRQDGNQNGWIGRHEVYLSSDGTNWGSPVASGSWFADSTTKYSNFETRPARYVRLVAITEANGQPWTSIAEINVFQASSYTAPQPGLGRWGPTIDLPIVPAAAAIEPTSGRVLMWSSYRNDAFGGSPGGITLTSSWDPSTGIVSDRTVTVTKHDMFCPGISMDGNGQIVVTGGNDAKKTSLYDSSSDSWIPGPDMQVARGYQSSATMSDGRVFTIGGSWSGGVFEKNGEVYSPSSKTWTSLPNAKVNPMLTADKQGLYRSDNHAWLFGWKKGSVFQAGPSTAMNWYYTSGSGDVKSAGKRQSNRGVAPDAMCGNAVMYDAVKGKILTFGGSPDYQDSDATTNAHIITLGEPGTSPNTVFASNGLYFARTFHTSVVLPDGSTFITGGQRRGIPFEDSTPVFTPEIYVPEQDTFYKQNPNSIVRVYHSISLLLPDGRVFNGGGGLCGDCTTNHFDAQIFTPNYLYNSNGNLATRPKITRTSTQSVKVGGRITISTDSSISKASLIRYGTATHTVNTDQRRIPLTLTNNGGNSYSFQVPSDSGVALPGYWMLFVMNSAGVPSVASTIRVTQ,seq_fa40892c25b1f050,menadione +fold2_MD_idx000999,test,OCCS,MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAE,seq_1d96a40c04db63da,menadione +fold2_MD_idx001007,test,N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2,MLKREMNIADYDAELWQAMEQEKVRQEEHIELIASENYTSPRVMQAQGSQLTNKYAEGYPGKRYYGGCEYVDIVEQLAIDRAKELFGADYANVQPHSGSQANFAVYTALLEPGDTVLGMNLAHGGHLTHGSPVNFSGKLYNIVPYGIDATGHIDYADLEKQAKEHKPKMIIGGFSAYSGVVDWAKMREIADSIGAYLFVDMAHVAGLVAAGVYPNPVPHAHVVTTTTHKTLAGPLGGLILAKGGSEELYKKLNSAVFPGGQGGPLMHVIAGKAVALKEAMEPEFKTYQQQVAKNAKAMVEVFLERGYKVVSGGTDNHLFLVDLVDKNLTGKEADAALGRANITVNKNSVPNDPKSPFVTSGIRVGTPAITRRGFKEAEAKELAGWMCDVLDSINDEAVIERIKGKVLDICARYPVYA,seq_86e764db17b80df3,4-benzoylpyridine +fold2_WT_idx001007,test,CCCCC(O)C(=O)[O-],MSQNLFNVEDYRKLRQKRLPKMVYDYLEGGAEDEYGVKHNRDVFQQWRFKPKRLVDVSRRSLQAEVLGKRQSMPLLIGPTGLNGALWPKGDLALARAATKAGIPFVLSTASNMSIEDLARQCDGDLWFQLYVIHREIAQGMVLKALHTGYTTLVLTTDVAVNGYRERDLHNRFKIPMSYSAKVVLDGCLHPRWSLDFVRHGMPQLANFVSSQTSSLEMQAALMSRQMDASFNWEALRWLRDLWPHKLLVKGLLSAEDADRCIAEGADGVILSNHGGRQLDCAISPMEVLAQSVAKTGKPVLIDSGFRRGSDIVKALALGAEAVLLGRATLYGLAARGETGVDEVLTLLKADIDRTLAQIGCPDITSLSPDYLQNEGVTNTAPVDHLIGKGTHA,seq_78e02ddde56b7192,4-benzoylpyridine +fold2_WT_idx001015,test,COc1cccc(OC)c1O,MQTCKQWIMPIKGLTIGSLTLLLAACSNHQTDHASHDMMSMDSEWTPNYIKLADYSPPTAVPEGVGEGCEYKIIPPEFKNVATADVLESGNGELNFTMSVAYQQRDIAGCNTWLRNYAYAQGDDAPKAALVGPTLKLKPGDILRFRLENRMPDCDAAPNFLCSGLTHHNHADSSSTPLTDEEAAQMNTPHNFNVTNFHTHGLWVSPSKNSDNVLLELQPGYAFDYEIRIPEDHPQGTFWYHAHVHGSTALQVSSGMAGAIIIEGGDPAKDVGQQPQIKGKVDHTFVMQQVAYDCNGVIEYYDANDVPNNVDVCEIDGKPANIFGPGEWQKTERRTLVNGQVVPRITLKPGEIQRWRFIHAGVRESLKLVTVRNSSTINLLKGIIGESNAIGTLNQIAVDGLNTGQLDEWCSGQPQLNCDIEALQPGYRADYLYQAPTTPGTYWLIDDQASDAKSLQGVFEDKAALMQVVVEGELQTDALPTSSSLASYQAHPTPTATQIAEMDHDTDNTQDMMFYLGSRTSISSITDPMCLTTSDNDLNNGQPGSDLIFSINGLPFGQNPDRDLTLGQWQRWNLCTRGLAPMHPYHIHVNPFYAYRTGPDGEQQGVWRDTLAIEIGDKNAPSNTVAYSENRYPTTLPGIDDPLTVKQMYTGAFVLHCHILDHEDQGMMQKVVLKE,seq_67253aa22501adc4,4-benzoylpyridine +fold2_WT_idx001025,test,COc1cccc(OC)c1O,MKGKLKLFLAVGAISVIVAGCANANSQNGMKGTDQPKMNMGDSQQNTSQNKEQSGDMKLTQATPVADGKEFTITAQASNLKVSDDVTLPVWTFNNSVPGPQIRVKVGDTVKVKLKNELEEPVSIHWHGYPVPNNMDGIPGVTQDAVAAGKEFTYEFKATVPGTYWYHSHQDSVNQLDKGLYGTLIVEDPSESYDRDYTIVLDEWMSSGEMDMSNNEDMEGMDHSQMDMGDTSNNEDMQGMDHSQMDMGNTSNNEDMEGMDHSQMDMGDTSNMTEMAGHDMSMYDVYTMNGKTGDAIDKLTVKKGDKVRIRLVNAGYITHTIHLHGHEFKVIASDGQPVNSPAVITDQGIAIAPGERYDLEFTANNPGSWLLEEHGKEDRVKNMRAVIEYEGVPDRPDASNANEELPTFDLTKYGQQARTNFSLDQKFDQDVKLDLNTEMKAGEMVYTINGKLFPDTDPIKVDKGDKVKVTFVNNSKTDDHPMHLHGHFFQVLSKNGKPLEGTPVIKDTLNVKPGEEYVVAFEADNPGDWMFHCHDLHHASAGMVTDVMYNGYNSNYTPDPTVGNKPE,seq_f9530cb2d9326bb9,menadione +fold2_WT_idx001029,test,COc1cccc(OC)c1O,MALEKFADELPIIETLQPQKKSDGSTYYEVTMKECFHKLHRDLPPTRLWGYNGLFPGPTIDVNQDENVYIKWMNDLPDKHFLPVDHTIHHSESGHQEPDVKTVVHLHGGATPPDSDGYPEAWFTKDFKETGPYFEKEVYHYPNKQRGALLWYHDHAMAITRLNVYAGLAGMYIIRERKEKQLKLPSGEYDVPLMILDRTLNDDGSLSYPSGPANPSETLPDPSIVPFFCGNTILVNGKAWPYMEVEPRTYRFRILNASNTRTFSLSLNNGGKFIQIGSDGGLLPRSVKTQSISLAPAERYDVLIDFSAFDGEHIILTNGTGCGGDADPDTDANVMQFRVTKPLKGADTSRKPKYLSTMPNVTSKRIHNIRTLKLTNTQDKYGRPVLTLNNKRWHDPVTEAPKLGTTEIWSIINPMGGTHPIHLHLVSFQILDRRPFDLERYNKFGDIVYTGPAVPPPPSEKGWKDTVQAHSGEVIRIAATFAPYSGRYVWHCHILEHEDYDMMRPMDVTDKQ,seq_bbd07da01faeeeb9,menadione +fold2_MD_idx001029,test,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CC(=O)O,MTTTTTILETCHIPPPPAANDLSIPLSFFDIKWLHYHPVRRLLFYHHPSSKSQFLHTIVPHLKQSLSLALTHYLPVAGNLLYPSNTEKFPQLRYAAGDSVPVTIAESNSDFESLTGNHTRDADQFYDLLPPIPPIEEESDWKLINIFAVAITLFPGEGICIGFSNHHCLGDARSIVGFISAWGEINGIGGYEGFLSNHSDSLSLPIFDRSFINDPNKIDAIFWKVLRNIPLKTASFPLPTNRVRSTFLLRRSDIEKLKTATKSPASSFVAAAAFVWSCMVKSGDKSDENAPELFIIPADARGRVDPPIPENYFGNCIVSSVAQVERGKLAAEDGFAVAAEAIGGEIEGKLKNRDEILRGAENWMSDIFKCFGMSVLGVSGSPKFDLLKADFGWGKARKLEVLSIDGENHSMSLCSSSDFNGGLEVGLSLPRERMAAFEEVFRASIMAASGPARRSPALVEPL,seq_4932846c6bec28dc,menadione +fold2_WT_idx001039,test,[Cu+2],MTFTRRQVLGGIAGLAVLGLGAGGARLWLARPEVAAEHDYELIAAPLDLELVSGHKTPGLGYGGQAPGVEIRARQGDWLRVRFTNKLDEPTTIHWHGIRLPIEMDGVPYISQPPVQPGESFVYQFKTPDAGSYWYHPHLMSSEQLGRGLVGPLIIDEREPSEFTREKILCLKTWHVDEEGNFTPFSVPREAAREGTRGRLSTINGERTPVIELPAGEIVRVRILNVDNTVTYRLNLPGAEAKIYAIDGHPVEPRDFGKGPNDQYWIGPGMRLELGIRGPAEGAELSLRNGPVRLATIRGVANTKAPTAQWPAPLPHNPVAEPDLKNAETINFKFEWVGAISDYSKGQSVPSLWQINGVAWQGGEGHKHNAPPLAKLKEGNSYIFVLRNMTQYQHPIHLHGMAFKVLDSDRRDIIPYFTDTYLLGKNETARVALVADNPGLWMFHCHVIDHMETGLMGTIAVGEAWCG,seq_2a392241a5727c2f,menadione +fold2_MD_idx001041,test,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MTNATIAPTTTAAPVTKSVDAPTADENTPLFSPSLISPDVLAVLPADYTIRPLCRSDYKRGYLDVLRVLTTVGDINEEQWNSRYEWIRARSDEYYLLVVCDGEGRIVGTGSLVVERKFIHSLGMVGHIEDIAVEKGQQGKKLGLRIIQALDYVAEKVGCYKTILDCSEANEGFYIKCGFKRAGLYMAHYY,seq_1ce22745f06380bf,nadp+ +fold2_WT_idx001046,test,Cc1ccc(O)c(O)c1,MTLLRTPLPVPHGFTTREGGVSEGPFRSLNLSAATGDDPERVAENQRRVLAAFGHPPVAGLRQVHGTEVHPVEGPGLWEGDGLLTRTPGLLLRVGVADCYPLLLYHPKGAVGALHAGWRGVVGGILPKALERLEAVYRLDPTEVHLAIGPGIGGACYQVGEEVVARFAEAGLFTFREDPAAPGKYLLDLEKALLLQARRAGLREERIYRVGLCTHCAPNLFSHRRDRGRTGRMWGLVMLPPR,seq_372399bab5642494,menadiol +fold2_MD_idx001053,test,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS,MVTFLEKISERAKKLNKTIALPETEDIRTLQAAAKILERGIADIVLVGNEADIKALAGDLDLSKAKIVDPKTYEKKDEYINAFYELRKHKGITLENAAEIMSDYVYFAVMMAKLGEVDGVVSGAAHSSSDTLQPAVQIVKTAKGAALASAFFIISVPDCEYGSDGTFLFADSGMVEMPSVEDVANIAVISAKTFELLVQDVPKVAMLSYSTKGSAKSKLTEATIASTKLAQELAPDIAIDGELQVDAAIVPKVAASKAPGSPVAGKANVFIFPDLNCGNIAYKIAQRLAKAEAYGPITQGLAKPINDLSRGCSDEDIVGAVAITCVQAAAQDK,seq_e5f7be84db41e013,daunorubicin +fold2_WT_idx001054,test,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MNLEKFVDELPIPEVAEPVKKNPRQTYYEIAMEEVFLKVHRGLPPTKLWTYNGSLPGPTIKANRNEKVKVKWMNKLPLKHFLPVDHTIHAGHHDEPEVKTVVHLHGGVTPASSDGYPEAWFSRDFEATGPFFEREVYEYPNHQQACTLWYHDHAMALTRLNVYAGLAGFYLISDAFEKSLELPKDEYDIPLMIMDRTFQEDGALFYPSRPNNTPEESDLPDPSIVPFFCGETILVNGKVWPYLEVEPRKYRFRILNASNTRTYELHLDNDATILQIGSDGGFLPRPVQHQSFSIAPAERFDVIIDFSAYENKTIVLKNTAGCGQEVNPETDANIMQFKVTRPLKGRAAKTLRPIFKPLPPLRPSRADNERTLTLTGTQDKYGRPILLLDNRFWNDPVTENPRLGSVEVWNIVNPTRGTHPIHLHLVQFRVIDRRPFDTDIYQSTGEIVYTGPNEAPPLHEQGYKDTIQAHAGEVIRIIARFVPYSGRYVWHCHILEHEDYDMMRPMDII,seq_bdb1af3a719b7435,daunorubicin +fold2_MD_idx001062,test,CC(=O)OP(=O)(O)O,MVTFLEKISERAKKLNKTIALPETEDIRTLQAAAKILERGIADIVLVGNEADIKALAGDLDLSKAKIVDPKTYEKKDEYINAFYELRKHKGITLENAAEIMSDYVYFAVMMAKLGEVDGVVSGAAHSSSDTLRPAVQIVKTAKGAALASAFFIISVPDCEYGSDGTFLFADSGMVEMPSVEDVANIAVISAKTFELLVQDVPKVAMLSYSTKGSAKSKLTEATIASTKLAQELAPDIAIDGELQVDAAIVPKVAASKAPGSPVAGKANVFIFPDLNCGNIAYKIAQRLAKAEAYGPITQGLAKPINDLSQGCSDEDIVGAVAITCVQAAAQDK,seq_fb79a78832e76567,4-benzoylpyridine +fold2_MD_idx001073,test,OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,MNIKKFAKQATVLTFTTALLAGGATQAFAKETNQKPYKETYGISHITRHDMLQIPEQQKNEKYQVPEFDSSTIKNISSAKGLDVWDSWPLQNADGTVANYHGYHIVFALAGDPKNADDTSIYMFYQKVGETSIDSWKNAGRVFKDSDKFDANDSILKDQTQEWSGSATFTSDGKIRLFYTDFSGKHYGKQTLTTAQVNVSASDSSLNINGVEDYKSIFDGDGKTYQNVQQFIDEGNYSSGDNHTLRDPHYVEDKGHKYLVFEANTGTEDGYQGEESLFNKAYYGKSTSFFRQESQKLLQSDKKRTAELANGALGMIELNDDYTLKKVMKPLIASNTVTDEIERANVFKMNGKWYLFTDSKGSKMTIDGITSNDIYMLGYVSNSLTGPYKPLNKTGLVLKMDLDPNDVTFTYSHFAVPQAKGNNVVITSYMTNRGFYADKQSTFAPSFLLNIKGKKTSVVKDSILEQGQLTVNK,seq_2767ceca0eccadd0,nadph +fold2_MD_idx001077,test,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O,MKDTIVLYPNLGRGALVSMVELGKLILTHHPSLSITILILTPPTTPSTTTTTLACDSNAQYIATVTATTPSITFHRVPLAALPFNTPFLPPHLLSLELTRHSTQNIAVALQTLAKASNLKAIVIDFMNFNDPKALTENLNNNVPTYFYYTSGASTLALLLYYPTIHPTLIEKKDTDQPLQIQIPGLSTITADDFPNECKDPLSYACQVFLQIAETMMGGAGIIVNTFEAIEEEAIRALSEDATVPPPLFCVGPVISAPYGEEDKGCLSWLNLQPSQSVVLLCFGSMGRFSRAQLKEIAIGLEKSEQRFLWVVRTELGGADDSAEELSLDELLPEGFLERTKEKGMVVRDWAPQAAILSHDSVGGFVTHCGWNSVLEAVCEGVPMVAWPLYAEQKMNRMVMVKEMKVALAVNENKDGFVSSTELGDRVRELMESDKGKEIRQRIFKMKMSAAEAMAEGGTSRASLDKLAKLWKQS,seq_726b8a1c51710a27,nadph +fold2_MD_idx001080,test,O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12,MKDTIVLYPNLGRGHLVSMVELGKLILTHHPSLSITILILTPPTTPSTTTTTLACDSNAQYIATVTATTPSITFHRVPLAALPFNTPFLPPHLLSLELTRHSTQNIAVALQTLAKASNLKAIVIDFMNFNDPKALTENLNNNVPTYFYYTSGASTLALLLYYPTIHPTLIEKKDTDQPLQIQIPGLSTITADDFPNECKDPLSYACQVFLQIAETMMGGAGIIVNTFEAIEEEAIRALSEDATVPPPLFCVGPVISAPYGEEDKGCLSWLNLQPSQSVVLLCFGSMGRFSRAQLKEIAIGLEKSEQRFLWVVRTELGGADDSAEELSLDELLPEGFLERTKEKGMVVRDWAPQAAILSADSVGGFVTHCGWNSVLEAVCEGVPMVAWPLYAEQKMNRMVMVKEMKVALAVNENKDGFVSSTELGDRVRELMESDKGKEIRQRIFKMKMSAAEAMAEGGTSRASLDKLAKLWKQS,seq_8f88a384a9c1ad45,sinapyl alcohol +fold2_MD_idx001081,test,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O,MKDTIVLYPNLGRGHLVSMVELGKLILTHHPSLSITILILTPPTTPSTTTTTLACDSNAQYIATVTATTPSITFHRVPLAALPFNTPFLPPHLLSLELTRHSTQNIAVALQTLAKASNLKAIVIDFMNFNDPKALTENLNNNVPTYFYYTSGASTLALLLYYPTIHPTLIEKKDTDQPLQIQIPGLSTITADDFPNECKDPLSYACQVFLQIAETMMGGAGIIVNTFEAIEEEAIRALSEDATVPPPLFCVGPVISAPYGEEDKGCLSWLNLQPSQSVVLLCFGSMGRFSRAQLKEIAIGLEKSEQRFLWVVRTELGGADDSAEELSLDELLPEGFLERTKEKGMVVRDWAPQAAILSHDSVGGFVTACGWNSVLEAVCEGVPMVAWPLYAEQKMNRMVMVKEMKVALAVNENKDGFVSSTELGDRVRELMESDKGKEIRQRIFKMKMSAAEAMAEGGTSRASLDKLAKLWKQS,seq_15329870eebd949d,nadph +fold2_MD_idx001083,test,O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12,MKDTIVLYPNLGRGHLVSMVELGKLILTHHPSLSITILILTPPTTPSTTTTTLACDSNAQYIATVTATTPSITFHRVPLAALPFNTPFLPPHLLSLELTRHSTQNIAVALQTLAKASNLKAIVIDFMNFNDPKALTENLNNNVPTYFYYTSGASTLALLLYYPTIHPTLIEKKDTDQPLQIQIPGLSTITADDFPNECKDPLSYACQVFLQIAETMMGGAGIIVNTFEAIEEEAIRALSEDATVPPPLFCVGPVISAPYGEEDKGCLSWLNLQPSQSVVLLCFGSMGRFSRAQLKEIAIGLEKSEQRFLWVVRTELGGADDSAEELSLDELLPEGFLERTKEKGMVVRDWAPQAAILSHDSVGGFVTHCGWNSVLEAVCEGVPMVAWPLYAAQKMNRMVMVKEMKVALAVNENKDGFVSSTELGDRVRELMESDKGKEIRQRIFKMKMSAAEAMAEGGTSRASLDKLAKLWKQS,seq_c2fe24181bc05d6a,5-hydroxyconiferaldehyde +fold2_MD_idx001086,test,O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12,MKDTIVLYPNLGRGHLVSMVELGKLILTHHPSLSITILILTPPTTPSTTTTTLACDSNAQYIATVTATTPSITFHRVPLAALPFNTPFLPPHLLSLELTRHSTQNIAVALQTLAKASNLKAIVIDFMNFNDPKALTENLNNNVPTYFYYTSGASTLALLLYYPTIHPTLIEKKDTDQPLQIQIPGLSTITADDFPNECKDPLSYACQVFLQIAETMMGGAGIIVNTFEAIEEEAIRALSEDATVPPPLFCVGPVISAPYGEEDKGCLSWLNLQPSQSVVLLCFGSMGRFSRAQLKEIAIGLEKSEQRFLWVVRTELGGADDSAEELSLDELLPEGFLERTKEKGMVVRDWAPQAAILSHDSVGGFVTHCGWNSVLEAVCEGVPMVAWPLYAEQKMNRMVMVKEMKVALAVNENKDGFVSSTELGDRVRELMESDKGKEIRQRIFKMKMSAAEAMAAGGTSRASLDKLAKLWKQS,seq_85ab5f5532af73ce,coniferaldehyde +fold2_WT_idx001088,test,COc1cccc(OC)c1O,MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGEFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTEAPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDPHK,seq_828eec87cec553fd,nadph +fold2_MD_idx001092,test,CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O,MPIFKKTLIVLSFIFLISILIYLNMYLFGTSTVGIYGVILITYLVIKLGLSFLYEPFKGKPHDYKVAAVIPSYNEDAESLLETLKSVLAQTYPLSEIYIVDDGSSNTDAIQLIEEYVNREVDICRNVIVHRSLVNKGKRHAQAWAFERSDADVFLTVDSDTYIYPNALEELLKSFNDETVYAATGHLNARNRQTNLLTRLTDIRYDNAFGVERAAQSLTGNILVCSGPLSIYRREVIIPNLERYKNQTFLGLPVSIGDDRCLTNYAIDLGRTVYQSTARCDTDVPFQLKSYLKQQNRWNKSFFRESIISVKKILSNPIVALWTIFEVVMFMMLIVAIGNLLFNQAIQLDLIKLFAFLSIIFIVALSRNVHYMVKHPASFLLSPLYGILHLFVLQPLKLYSLCTIKNTEWGTRKKVTIFK,seq_e1a0a158d63ff34c,nadph +fold2_WT_idx001094,test,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MKLTRRNTIKLLGAGLGSALVGAHWPGLAQGTLAFPEPKLLPLRRLESGLVEASLAARESNLSIGGKPVTLLTYGGMPGPTLRLREGETVRLQFTNHLTQVTNLHLHGLHVSPEVDDPLAQIQPGQSRMYEFTVPKGSAGTYWYHPHIHGRVAEQLYAGLLGLIVVEGPVDAIPELREAEEHVLVLKDFAFSGSRIAPFTPMDWMNGKEGDLLTVNAVIRPTLRAQRGTLRLRILNASNARYYRLALENHPLYLIATDGGFVEKPVELRELLLAPGERAEVLIRLTQAGSFRLQALPYDRGAMMMHGGGMGMMNHQGMGGMSHGGEQSTLAMQGMMMGMGPSRLETLLTIVAPPNPKPLPLPTSLATVERLDLTKVAATRRFELGERMMQAEFFINGRMFDPGRVDVRARRGTLEVWELINKTDMDHPFHLHTYPFQVLSINGRPQPYRAWKDTVNLKKNDVVRIAIPFRDFIGTTVYHCHIVEHEDRGMMGVLQVEAE,seq_e0a1818ebab777b2,nadph +fold2_MD_idx001095,test,CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O,MSGQGKRLMVMAGGTGGHVFPGLAVAHHLMAQGWQVRWLGTADRMEADLVPKHGIEIDFIRISGLRGKGIKALIAAPLRIFNAWRQARAIMKAYKPDVVLGMGGAVSGPGGLAAWSLGIPVVLHEQNGIAGLTNKWLAKIATKVMQAFPGAFPNAEVVGNPVRTDVLALPLPQQRLAGREGPVRVLVVGGSQGARILNQTMPQVAAKLGDSVTIWHQSGKGSQQSVEQAYAEAGQPQHKVTEFIDDMAAAYAWADVVVCRSGALTVSEIAAAGLPALFVPFQHKDRQQYWNALPLEKAGAAKIIEQPQLSVDAVANTLAGWSRETLLTMAERARAASIPDATERVANEVSRVARA,seq_5f570083cd55fa45,nadph +fold2_MD_idx001103,test,OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,MENGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYGEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMYEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGMSTVPEVIVARHCGLRVFGFSLIANKVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLPDKAS,seq_3ff8e3529b246572,d-glyceraldehyde +fold2_MD_idx001105,test,O=P([O-])([O-])[O-],MENGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYGEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMYEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSAETVAECRVLQKLGADAVGMSTVPEVIVARHCGLRVFGFSLITNKVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLPDKAS,seq_3eb2a8c4f58896a0,nadp+ +fold2_WT_idx001105,test,[Cu+2],MQRRDFLKYSVALGVASALPLWSRAVFAAERPTLPIPDLLTTDARNRIQLTIGAGQSTFGGKTATTWGYNGNLLGPAVKLQRGKAVTVDIYNQLTEETTLHWHGLEVPGEVDGGPQGIIPPGGKRSVTLNVDQPAATCWFHPHQHGKTGRQVAMGLAGLVVIEDDEILKLMLPKQWGIDDVPVIVQDKKFSADGQIDYQLDVMTAAVGWFGDTLLTNGAIYPQHAAPRGWLRLRLLNGCNARSLNFATSDNRPLYVIASDGGLLPEPVKVSELPVLMGERFEVLVEVNDNKPFDLVTLPVSQMGMAIAPFDKPHPVMRIQPIAISASGALPDTLSSLPALPSLEGLTVRKLQLSMDPMLDMMGMQMLMEKYGDQAMAGMDHSQMMGHMGHGNMNHMNHGGKFDFHHANKINGQAFDMNKPMFAAAKGQYERWVISGVGDMMLHPFHIHGTQFRILSENGKPPAAHRAGWKDTVKVEGNVSEVLVKFNHDAPKEHAYMAHCHLLEHEDTGMMLGFTV,seq_dc57fc3e11defb56,nadp+ +fold2_WT_idx001108,test,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MQSKTTRRSFVKGLAATGLLGGLGMWRAPVWAVTSPGQPNVLTGTDFDLYIGELPVNITGTVRTAMAINGSIPGPILRWREGDTVTLRVRNRLQQDTSIHWHGIILPANMDGVPGLSFHGIAPDGMYEYKFKVQQNGTYWYHSHSGFQEQVGVYGALVIDAKEPEPFTYDRDYVVMLSDWTDEDPARVLSKLKKQSDYYNYHKRTVGDFVNDVSEMGWSAAVADRKMWAEMKMSPTDLADVSGYTYTYLMNGQAPDGNWTGVFKPGEKIRLRFINGSAMTYFDVRIPGLKMTVVAADGQHVKRVAVDEFRIAVAETYDVIVEPEDEQAYTIFAQSMDRTGYSRGTLAVREGMQAAVPAVDPRPLISMSDMGMDHGSMAGMDHGNMAGMDHSKMAGMDHGNMAGMDHSKMAGMDHGNMTGMDHSKMAGMDHGSMAGMDHSKMAEMDHGGMAGMDHSKMAGMDQGGMADMDHSKMAGMDQGGMADMDHSSMEGMGGAMQSHPASETNNPLVDMQTMSPTPKLDDPGIGLRNNGRRVLTYADLRSTFIDPDGREPGRTIELHLTGHMEKFAWSFDGVKFSDAEPLRLKYGERLRITLVNDTMMTHPIHLHGMWSDLEDEDGNFMVRKHTIDMPPGSKRSYRVTADALGRWAYHCHLLFHMEMGMFREVRVDE,seq_a16b118c8f4cba6c,glyceraldehyde +fold2_WT_idx001118,test,COc1ccccc1O,MSHKTISSLVAVFGLLVSPWTLAAIKEYHLNINEQQVNVTGKPLKRITVNGKFIAPLLEFEEGDEAVIHVHNQLKNQDTSLHWHGLLLLGLMDGVPGFNNFKGIAPNGDFVYRFKVKQNGTYWYHAHSKGQEQDGLYGPLVIYPKGKIPVAAHEKTDRDYVVMLSDFHDSSSDSIMKNLKKSAEYYQNRRETVSDVWKQVKAQGLKATWQDRSMWNQMRMLKTDMSDVTGYTFLVNGKTPQQNWTANFKAGDKVRLRFINASAMSFFDVRIPNLKMTVVSADGQPVKPVAIDEFRIGTAETYDVIVEPTQSNYQIEAESIDRSGFAIATLHDENTQAVGPIQMPAPRPRALLTMDDMGMSHGDGSNEHAGHQMNMQHDMSAMPEMKKETSQANHDHTMMKMDHDMKNMSSGEHDHSMMHMKHDMSAMSEMNHDMQVMSSSEHDHAMMNMNHEMPAQSENKPKKDEPVYGWANASTPAGMKALQYSDLQSLTPQPDTRVPERELVIRLGGNMERYIWTINGKKFSDTTPLQVKYGERIRLKFVNDSMMAHPMHLHGMFMQLENGQQAENLPNKHTIIVPPGKTVTALLTADALGEWAIHCHLLYHMSAGMMNKLIVAQVNDGQQPAQTQPTVQSENEKGASHAHH,seq_c6de297dd162b46f,glyceraldehyde +fold2_MD_idx001126,test,O=C(O)c1cc([O-])nc(O)n1,MKPYQRQFIEFALNKQVLKFGEFTLKSGRKSPYFFNAGLFNTGRDLALLGRFYAEALVDSGIEFDLLFGPAYQGIPIATTTAVALAEHHDKDLPYCFNRKEAKDHGEGGSLVGSALQGRVMLVDDVITAGTAIRESMEIIQAHGATLAGVLISLDRQERGRGEISAIQEVERDYGCKVISIITLKDLIAYLEEKPDMAEHLAAVRAYREEFGV,seq_1d8e781c8c4d8596,nadph +fold2_MD_idx001131,test,O=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O,MKPYQRQFIEFALNKQVLKFGEFTLKSGRKSPYFFNAGLFNTGRDLALLGRFYAEALVDSGIEFDLLFGPAYKGIPIATTTAVALAEHHDKDLPYCFNRKEAADHGEGGSLVGSALQGRVMLVDDVITAGTAIRESMEIIQAHGATLAGVLISLDRQERGRGEISAIQEVERDYGCKVISIITLKDLIAYLEEKPDMAEHLAAVRAYREEFGV,seq_35c18147aaecf1fb,nadph +fold2_WT_idx001135,test,COc1cccc(OC)c1O,MIELEKLDFAKSVEGVEAFSTTRGQVDGRNAYSGVNLCDYVGDDALRVLDARLTLAMQLGVDLDDLVMPRQTHSCRVAVIDERFRALDIDEQEAALEGVDALVTRLQGIVIGVNTADCVPIVLVDSQAGIVAVSHAGWRGTVGRIAKAVVEEMCRQGATVDRIQAAMGPSICQDCFEVGDEVVEAFKKAHFNLNDIVVRNPATGKAHIDLRAANRAVLVAAGVPAANIVESQHCSRCEHTSFFSARRLGINSGRTFTGIYRK,seq_0e80eed0ca5113c9,nadph +fold2_MD_idx001136,test,O=C(O)c1cc(O)nc(=O)n1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,MKPYQRQFIEFALNKQVLKFGEFTLASGRKSPYFFNAGLFNTGRDLALLGRFYAEALVDSGIEFDLLFGPAYKGIPIATTTAVALAEHHDKDLPYCFNRKEAKDHGEGGSLVGSALQGRVMLVDDVITAGTAIRESMEIIQAHGATLAGVLISLDRQERGRGEISAIQEVERDYGCKVISIITLKDLIAYLEEKPDMAEHLAAVRAYREEFGV,seq_953089e1d2c0f363,nadph +fold2_MD_idx001140,test,O=C(O)CP(=O)(O)O,MKPYQRQFIEFALNKQVLKFGEFTLKSGRKSPYFFNAGLFNTGRDLALLGRFYAEALVDSGIEFDLLFGPAYKGIPIATTTAVALAEHHDKDLPYCFNRAEAKDHGEGGSLVGSALQGRVMLVDDVITAGTAIRESMEIIQAHGATLAGVLISLDRQERGRGEISAIQEVERDYGCKVISIITLKDLIAYLEEKPDMAEHLAAVRAYREEFGV,seq_7e7762f98454e115,nadph +fold2_WT_idx001140,test,[Cu+2],MRKSPGVTFSVLNLDLWIAHCSSDDHSEMRAGNNDKVIQTAQVFEPGKGVKGLEVTEDHWKLQCNVMVEVWTYNGRNDGPEIEVRRGDRVIILNKNDLNHPKTLHVHGEPVPNDMDGLPGNTQEAIDPGNNETYEEANNLPGTYWYHSHQDPNTWIDRGLYGHDIVEPWDKEDYDTDFNPVGDERNHMNRGIQDDLSEMDHGDMRHTGNDGMEHASMDNEMYDPFLINGKWPDGLEAIRVRRGEDVELREVNAGPETQHNHILAHELKVSNPDGQPLNTPDFVRDTAQPIAPHERYDYEGLNDRPGRWVYRDSNEPRQYDIPAILDEVGSKLPREDDPLTDNLSREEDNTTYGRDKDPSTLNATDEYEMTLSPEEDNGVETINGKLFPNDELNEVDDRDKLKANFINHGDFDHPMHLHGPFFRVPSDDGKNIPGSPWKKDTLNIDPGESYEWLFDRTNPGIWMFHCHDIHHASNTMVDETDYDEFDILHNPRPEIPNMPD,seq_62a515a64d318d19,nadph +fold2_WT_idx001141,test,Oc1ccccc1O,MRKSPGVTFSVLNLDLWIAHCSSDDHSEMRAGNNDKVIQTAQVFEPGKGVKGLEVTEDHWKLQCNVMVEVWTYNGRNDGPEIEVRRGDRVIILNKNDLNHPKTLHVHGEPVPNDMDGLPGNTQEAIDPGNNETYEEANNLPGTYWYHSHQDPNTWIDRGLYGHDIVEPWDKEDYDTDFNPVGDERNHMNRGIQDDLSEMDHGDMRHTGNDGMEHASMDNEMYDPFLINGKWPDGLEAIRVRRGEDVELREVNAGPETQHNHILAHELKVSNPDGQPLNTPDFVRDTAQPIAPHERYDYEGLNDRPGRWVYRDSNEPRQYDIPAILDEVGSKLPREDDPLTDNLSREEDNTTYGRDKDPSTLNATDEYEMTLSPEEDNGVETINGKLFPNDELNEVDDRDKLKANFINHGDFDHPMHLHGPFFRVPSDDGKNIPGSPWKKDTLNIDPGESYEWLFDRTNPGIWMFHCHDIHHASNTMVDETDYDEFDILHNPRPEIPNMPD,seq_62a515a64d318d19,nadph +fold2_MD_idx001152,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKIYTKNGDKGQTRIIGKQILYKNDPRVAAYGEVDELNSWVGYTKSLINSHTQVLSNELEEIQQLLFDCGHDLATPADDERHSFKFKQEQPTVWLEEKIDNYTQVVPAVKKFILPGGTQLASALHVARTITRRAERQIVQLMREEQINQDVLIFINRLSDYFAAAARYANYLEQQPDMLYRNSKDVFR,seq_761548bad5dbea39,p-nitrobenzaldehyde +fold2_WT_idx001161,test,[Mn+2],MAFKSLIAFVALAAAVRAAPTAVCPDGTRVSHAACCAFIPLAQDLQETIFQNECGEDAHEVIRLTFHDAIAISRSQGPKAGGGADGSMLLFPTVEPNFSANNGIDDSVNNLIPFMQKHNTISAADLVQFAGAVALSNCPGAPRLEFLAGRPNKTIAAVDGLIPEPQDSVTKILQRFEDAGGFTPFEVVSLLASHSVARADKVDQTIDAAPFDSTPFTFDTQVFLEVLLKGVGFPGSANNTGEVASPLPLGSGSDTGEMRLQSDFALAHDPRTACIWQGFVNEQAFMAASFRAAMSKLAVLGHNRNSLIDCSDVVPVPKPATGQPAMFPASTGPQDLELSCPSERFPTLTTQPGASQSLIAHCPDGSMSCPGVQFNGPA,seq_72e27524a83d535d,p-nitrobenzaldehyde +fold2_MD_idx001168,test,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MSGKPVLHYANTRGKMESVRWLLAAAGVEFEEKFLEKKEDLQKLKSDGSLLFQQVPMVEIDGMKMVQTRAILNYIAGKYNLYGKDLKERALIDMYVEGLADLYGLIMMNVVQPADKKEEHLANALDKAANRYFPVFEKVLKDHGHDFLVGNKLSRADVHLLETILAVEESKPDALAKFPLLQSFKARTSNIPNIKKFLQPGSQRKPRLEEKDIPRLMAIFH,seq_52d2089b1d5b06f9,3-methylbutanol +fold2_MD_idx001169,test,C[C@@H]1O[C@@H]1P(=O)(O)O,MLQSLNALTLAVSDLQKSVTFWHELLGLTLHARWNTGAYLTCGDLWVCLSYDEARQYVPPQESDYTHYAFTVAEEDFEPLSQRLEQAGVTIWKQNKSEGASFYFLDPDGHKLELHVGSLAARLAACREKPYAGMVFTSDEA,seq_6695f9a2c9d17406,1-octanol +fold2_MD_idx001179,test,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MGDNIVLYYFDARGKAELIRLIFAYLGIEYTDKRFGVNGDAFVEFKNFKKEKDTPFEQVPILQIGDLILAQSQAIVRYLSKKYNIAGESELNEFYADMIFCGVQDIHYKFNNTNLFKQNETTFLNEDLPKWSGYFEKLLKKNHTNNNNDKYYFVGNNLTYADLAVFNLYDDIETKYPSSLKNFPLLKAHNEFISNLPNIKNYITNRKESVY,seq_99d9ecd55f087d6b,1-butanol +fold2_WT_idx001186,test,CC(O)=N[C@@H](Cc1c[nH]c2ccccc12)C(=N)O,QLNATFYSGTCPNASAIVRSTIQQAFQSDTRIGASLIRLHFHDCFVDGCDASILLDDSGSIQSEKNAGPNANSARGFNVVDNIKTALENTCPGVVSCSDILALASEASVSLTGGPSWTVLLGRRDSLTANLAGANSAIPSPFEGLSNITSKFSAVGLNTNDLVALSGAHTFGRARCGVFNNRLFNFSGTNGPDPTLNSTLLSSLQQLCPQNGSASTITNLDLSTPDAFDNNYFANLQSNNGLLQSDQELFSTLGSATIAVVTSFASNQTLFFQAFAQSMINMGNISPLTGSNGEIRLDCKKVDGS,seq_dfeac7cf46ca6575,nad+ +fold2_MD_idx001195,test,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MSSSGIVLYGTDLSPCVRTVKLTLNVLNLDYEYKEVNLQAGEHLSEEYVKKNPQHTVPMLDDNGTFIWDSHAIAAYLVDKYAKSDELYPKDLAKRAIVNQRLFFDASVIYASIANVCRPFWINGVTEVPQEKLDAVHQGLKLLEAFLGNSPYLAGDSLTLADLSTGPTVSAVPAAVDIDPATYPKVTAWLDRLNKLPYYKEINEAPAQSYVAFLRSKWTKLGDK,seq_45e6d2568a3c2936,imp +fold2_MD_idx001196,test,O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1,MSDKLVLYGMDISPPVRACKLTLRALNLDYEYKEMDLLAGDHFKDAFLKKNPQHTVPLLEDNGALIWDSHAIVCYLVDKYAKSDELYPRDLVLRAQVDQRLFFDASILFMSLRNVSIPYFLRQVSLVPKEKVDNIKDAYGHLENFLGDNPYLTGSQLTIADLCCGATASSLAAVLDLDELKYPKVAAWFERLSKLPHYEEDNLRGLKKYINLLKPVLNLEQ,seq_b38a126e514c2d5d,imp +fold2_WT_idx001207,test,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MHFSSSSTLFTCITLIPLVCLILHASLSDAQLTPTFYDNSCPNVSNIVRDTIVNELRSDPRIAASILRLHFHDCFVNGCDASILLDNTTSFRTEKDAFGNANSARGFPVIDRMKAAVESACPRTVSCADLLTIAAQQSVTLAGGPSWRVPLGRRDSLQAFLDLANANLPAPFFTLPQLKDSFRNVGLNRSSDLVALSGGHTFGKNQCRFIMDRLYNFSNTGLPDPTLNTTYLQTLRGLCPLNGNLSALVDFDLRTPTIFDNKYYVNLEEQKGLIQSDQELFSSPNATDTIPLVRSFANSTQTFFNAFVEAMDRMGNITPLTGTQGQIRLNCRVVNSNSLLHDMVEVVDFVSSM,seq_d3f534aa78abb9b2,nad+ +fold2_MD_idx001208,test,C=C(C)CCOP(=O)(O)OP(=O)(O)O,MEAKIDELINNDPVWSSQNESLISKPYNHILLKPGKNFRLNLIVQINRVMNLPKDQLAIVSQIVELLHNSSLLIDDIEDNAPLRRGQTTSHLIFGVPSTINTANYMAARAMQLVSQLTTKEPLYHNLITIFNEEAINLARGQGLDIYWRDFLPEIIPTQEMYLNMVMNKTGGLFRLTLRLMEALSPSSHHGHSLVPFINLLGIIYQIRDDYLNLKDFQMSSEKGFAEDITEGKLSFPIVHALNFTKTKGQTEQHNEILRILLLRTSDKDIKLKLIQILEFDTNSLAYTKNFINQLVNMIKNDNENKYLPDLASHSDTATNLHDELLYIIDHLSEL,seq_68f91ced7d2e66e7,imp +fold2_WT_idx001213,test,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MCAARLSAAAQSTVYAFSARPLTGGEPVSLGSLRGKVLLIENVASLUGTTIRDYTEMNDLQKRLGPRGLVVLGFPCNQFGHQENGKNEEILNSLKYVRPGGGFEPNFTLFEKCEVNGEKAHPLFTFLRNALPTPSDDPTALMTDPKYIIWSPVCRNDIAWNFEKFLVGPDGVPVRRYSRRFRTIDIEPDIETLLSQQSGNS,seq_14c5734e28e4e519,nad+ +fold2_WT_idx001215,test,OCc1ccccc1,VPGGLXPPPEYVGPKLVNDADHPWEPLRPGDIRGPCPGLNTLASHGYLPRNGVATPAQIINAIVEGFNFNYEGAVFVTYFAHIVDGNLVTDLLSIGGKTNLTGEDTGAPAIIGGLNTHSVFEGDASMTRDDFHFGDNHSFNQTLFDQFVEYSNTYGGGFYNQEVAGHLRRRRIEQSIATNPEFDFTSPRFFTAFAESSFPYSFFVDGRITERPGGLSMENATLFFRDHKMPDDFWRNVNGEMTFTGTPDPNSAPSNLALGH,seq_8d12a8a54a188621,nad+ +fold2_WT_idx001233,test,[Fe+2],MAEAVLRVARRQLSQRGGSGAPILLRQMFEPVSCTFTYLLGDRESREAVLIDPVLETAPRDAQLIKELGLRLLYAVNTHCHADHITGSGLLRSLLPGCQSVISRLSGAQADLHIEDGDSIRFGRFALETRASPGHTPGCVTFVLNDHSMAFTGDALLIRGCGRTDFQQGCAKTLYHSVHEKIFTLPGDCLIYPAHDYHGFTVSTVEEERTLNPRLTLSCEEFVKIMGNLNLPKPQQIDFAVPANMRCGVQTPTA,seq_6bbf9f5dd6f68849,nadp+ +fold2_MD_idx001236,test,[S-2],MASRIAKDVTELIGNTPLVYLNNVAEGCVGRVAAKLEMMEPCSSVKDRIGFSMISDAEKKGLIKPGESVLIEPTSGATGVGLAFTAAAKGYKLIITMPASMSTERRIILLAFGVELVLTDPAKGMKGAIAKAEEILAKTPNGYMLQQFENPANPKIHYETTGPEIWKGTGGKIDGFVSGIGTGGTITGAGKYLKEQNANVKLYGVEPVESAILSGGKPGPHKIQGIGAGFIPSVLNVDLIDEVVQVSSDESIDMARQLALKEGLLVGISSGAAAAAAIKLAQRPENAGKLFVAIFPSFGERYLSTVLFDATRKEAEAMTFEA,seq_ace699c0efe2e0a7,"5alpha-pregnan-3alpha,20alpha-diol" +fold2_WT_idx001237,test,N[C@@H](CS)C(=O)O,MLTCNGSKSFQKFIKGVTNLMENGLFEEEIVCGIEKLLEELLEKKTWLPLDKQKANLTQYARHLLYEDPLKRFEVLALVWKDGQSTPLHDHDGTWGVEGVFSGRIMVKNFIQTKQLGNSLVYLTHTGNLYLGEGETDKVIPPADCHILEISKNESVITIHVYGKRLEKFKVYIPTEEKNVYMCETKYISYNS,seq_b931d2bfa2a020d4,"5alpha-pregnan-3alpha,20alpha-diol" +fold2_WT_idx001245,test,N[C@@H](CS)C(=O)O,MPYFAQRLYNTCKASFSSDGPITEDALEKVRNVLEKIKPSDVGIEQDAQLARSRSGPLNERNGSNQSPPAIKYLHLHECDSFSIGIFCMPPSSMIPLHNHPGMTVLSKLVYGSMHVKSYDWLEPQLTEPEDPSQARPAKLVKDTEMTAQSPVTTLYPKSGGNIHCFKAITHCAILDILAPPYSSEHDRHCTYFRKSRREDLPGELEVDGEVVTDVTWLEEFQPPDDFVIRRIPYRGPVIRT,seq_68267c4ec3ded7ee,"androst-4-ene-3,17-dione" +fold2_WT_idx001248,test,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-],MGRYRIRVATGAWLFSGSYNRVQLWLVGTRGEAELELQLRPARGEEEEFDHDVAEDLGLLQFVRLRKHHWLVDDAWFCDRITVQGPGACAEVAFPCYRWVQGEDILSLPEGTARLPGDNALDMFQKHREKELKDRQQIYCWATWKEGLPLTIAADRKDDLPPNMRFHEEKRLDFEWTLKAGALEMALKRVYTLLSSWNCLEDFDQIFWGQKSALAEKVRQCWQDDELFSYQFLNGANPMLLRRSTSLPSRLVLPSGMEELQAQLEKELQNGSLFEADFILLDGIPANVIRGEKQYLAAPLVMLKMEPNGKLQPMVIQIQPPNPSSPTPTLFLPSDPPLAWLLAKSWVRNSDFQLHEIQYHLLNTHLVAEVIAVATMRCLPGLHPIFKFLIPHIRYTMEINTRARTQLISDGGIFDKAVSTGGGGHVQLLRRAAAQLTYCSLCPPDDLADRGLLGLPGALYAHDALRLWEIIARYVEGIVHLFYQRDDIVKGDPELQAWCREITEVGLCQAQDRGFPVSFQSQSQLCHFLTMCVFTCTAQHAAINQGQLDWYAWVPNAPCTMRMPPPTTKEDVTMATVMGSLPDVRQACLQMAISWHLSRRQPDMVPLGHHKEKYFSGPKPKAVLNQFRTDLEKLEKEITARNEQLDWPYEYLKPSCIENSVTI,seq_f2b7e56a5de014d4,"5alpha-androstane-3,17-dione" +fold2_WT_idx001253,test,O=C(O)c1cc([O-])cc(Br)c1O,MSFTEKPAVTKERKEFYSKLESHDLAPLWEVLNEVVTTKPKSNCAPHLWEFEVAKEFLMEAGTLITAKEAERRVLILENPGLKGLSRITTSLYAGLQLILPGEVAPTHRHSQSALRFVVDGGGACTSVDGERTTMQVGDFVITPPWAWHDHVNDSDKPMIWMDGLDLPMVTLFDTSFAEGYGEDIQEITRPNGDSLARYGANMLPVDFKQKGLSSPIFNYPYERSREALEAMKKANEWDPCHGLKMQYINPLDGMAAMPTISSFIQLLPKEFRTQTYRSTDATVFSVIEGQGKTRIGDKVFFWKAKDTFVVPSWYPVEHEASSDAVLFSYSDRVAQQKLGFWRESRN,seq_2d531b35a355c2cc,4-androsten-3alpha-ol-17-one +fold2_WT_idx001256,test,CC(C)c1cc([O-])cc(C(=O)O)c1O,MNTAPNTQSTSARAAYYRRIDAFALTPLWESLHALVPKTPTTAIEPALWRYAEVRPLLAESGELISAMEAERRVLILENPALRGQSAITQSLYAGLQLILPGEVAPAHRHSQSALRLVLEGETAFTAVDGERIPMTPGDFIITPAHTWHDHGNTGNDAVVWLDGLDIPLVRFFEAGFAEKAEESVQRVSRAEGDSLARYGSNLVPLDSRRDAAQPSRLCHYPYKHTRAALADLARGDADPHYGHALRFNNPETGHSPMPTIGTFIQLLPAGFETRTRRSTDSTIVCCLEGGGTAQVGERTFQFAQNDIFVIPSWSALRLQAGPETVLFSYSDRPVQQALGLWKEERI,seq_2a97776cf82e4df7,estrone +fold2_MD_idx001261,test,C=C(C)CCOP(=O)(O)OP(=O)(O)O,MNLEKINELTAQDMAGVNAAILEQLNSDVQLINQLGYYIVSGGGKRIRPMIAVLAARAVGYEGNAHVTIAALIEFIHTATLLHADVVDESDMRRGKATANAAFGNAASVLVGDFIYTRAFQMMTSLGSLKVLEVMSEAVNVIAEGEVLQLMNVNDPDITEENYMRVIYSKTARLFEAAAQCSGILAGCTPEEEKGLQDYGRYLGTAFQLIDDLLDYNADGEQLGKNVGDDLNEGKPTLPLLHAMHHGTPEQAQMIRTAIEQGNGRHLLEPVLEAMNACGSLEWTRQRAEEEADKAIAALQVLPDTPWREALIGLAHIAVQRDR,seq_52c38bbc57884d0e,p-nitrobenzaldehyde +fold2_WT_idx001262,test,N[C@H](Cc1c[nH]c2ccccc12)C(=O)O,MALSKISPTEGSRRILEDHHIDEDVGFALPHPLVELPDAYSPWVLVARNLPVLIENGQLREEVEKLPTLSTDGLRGHRLQRLAHLALGYITMAYVWNRGDDDVRKVLPRNIAVPYCELSEKLGLPPILSYADCVLANWKKKDPNGPMTYENMDILFSFPGGDCDKGFFLVSLLVEIAASPAIKAIPTVSSAVERQDLKALEKALHDIATSLEKAKEIFKRMRDFVDPDTFFHVLRIYLSGWKCSSKLPEGLLYEGVWDTPKMFSGGSAGQSSIFQSLDVLLGIKHEAGKESPAEFLQEMREYMPPAHRNFLFFLESAPPVREFVISRHNEDLTKAYNECVNGLVSVRKFHLAIVDTYIMKPSKKKPTDGDKSEEPSNVESRGTGGTNPMTFLRSVKDTTEKALLSWP,seq_8ff615cad7527de9,4-nitroacetophenone +fold2_WT_idx001267,test,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MALLMNPLSNLETYNISEDLGFILEDPLEELPDPYQPWIRLAKNLPSLIDDQQLRDEVKKLPELSICHLQGHKELRLAHLALGCITMGYVWEGGDKDVTQVLPRIIAVPFCEISKKLGLPPIMVYADCVLANWKKKDPSGPMTYDNMETLFAFPGGDCSKGFFLVSLLVERAAASAVKVIPDIFDAIINKNCNVLKEGLRTVSSSLREAEQTFHLVHEYVDPIDFFKILRIYLSGWKGNSLLPEGLKYEGVWNNPRKFSGGSAAQSSIIQCFDALLGIQHGSVHENSSAQFLQEMRDYMPPSHKAFLEAVASGPSVREFILSSKDADLKKIYDECVRALVDLRNYHLKVVAKYIIIPSSQLKNNANRKEVKEDEEKGTGGTDLMSFLKSVRDTTKKACL,seq_b1883c77a90ffb1a,nadh +fold2_WT_idx001268,test,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MELDKEEPEKPLPFTLRRFCISEDFGFLLPNPLTELPDDYRPWMEIASNLPQLIESCQLRARVDKMPLLSCQSLKSYREQHLAHLVLSFITMGYVWQGGEKNTVQVLPRNLALPFVEVSQSLGLPAILVHSDFVLVNWKKKNPDGPLEIGNLDTIVSLPGGDSLKGFILVTWLVEKAAVPGIKALVQAVNAILQSKEDSLCQAMQQLAGSIDEMTWALRQMHDYVDPAIFYAVIRIFLSGWKDNSAMPEGLIYEGISAEPLKYSGGSAAQSTALQVFDELLGIHHNKQSAAFLHRMRNYMPPLHKAFIEEIRAAPSLRQHILSSENSQLYGAYNKCVTALVELRTHHIIIVTKYIITAAANAKANRGKPDQQLGHLPGPPQSLEKRGTGGSGILSFLKSVRDTTKEAMINRGI,seq_0200904ef422410d,nadh +fold2_WT_idx001271,test,OCCc1c[nH]c2ccccc12,MAHAMENSWTISKEYHIDEEVGFALPNPQENLPDFYNDWMFIAKHLPDLIESGQLRERVEKLNMLSIDHLTDHKSQRLARLVLGCITMAYVWGKGHGDVRKVLPRNIAVPYCQLSKKLELPPILVYADCVLANWKKKDPNKPLTYENMDVLFSFRDGDCSKGFFLVSLLVEIAAASAIKVIPTVFKAMQMQERDTLLKALLEIASCLEKALQVFHQIHDHVNPKAFFSVLRIYLSGWKGNPQLSDGLVYEGFWEDPKEFAGGSAGQSSVFQCFDVLLGIQQTAGGGHAAQFLQDMRRYMPPAHRNFLCSLESNPSVREFVLSKGDAGLREAYDACVKALVSLRSYHLQIVTKYILIPASQQPKENKTSEDPSKLEAKGTGGTDLMNFLKTVRSTTEKSLLKEG,seq_5516be6b3a2d19bb,nadh +fold2_MD_idx001271,test,C=C(C)CCOP(=O)(O)OP(=O)(O)O,MNLEKINELTAQDMAGVNAAILEQLNSDVQLINQLGYYIVSGGGKRIRPMIAVLAARAVGYEGNAHVTIAALIEFIHTATLLHDDVVDESDMRRGKATANAAFGNAASVLVGDFIYTRAFQMMTSLGSLKVLEVMSEAVNVIAEGEVLQLMNVNDPDITEENYMRVIYSKTARLFEAAAQCSGILAGCTPEEEKGLQDYGRYLGTAFQLIADLLDYNADGEQLGKNVGDDLNEGKPTLPLLHAMHHGTPEQAQMIRTAIEQGNGRHLLEPVLEAMNACGSLEWTRQRAEEEADKAIAALQVLPDTPWREALIGLAHIAVQRDR,seq_a476744f91289836,nadh +fold2_MD_idx001282,test,CC(=O)C(=O)[O-],MSSWDVSMSNHAGLVFNPIATVSDNAKPSPSPKPIIKLSVGDPTLDKNLLTSAAQIKKLKEAIDSQECNGYFPTVGSPEAREAVATWWRNSFVHKEELKSTIVKDNVVLCSGGSHGILMAITAICDAGDYALVPQPGFPHYETVCKAYGIGMHFYNCRPENDWEADLDEIRRLKDDKTKLLIVTNPSNPCGSNFSRKHVEDIVRLAEELRLPLFSDEIYAGMVFKGKDPNATFTSVADFETTVPRVILGGTAKNLVVPGWRLGWLLYVDPHGNGPSFLEGLKRVGMLVCGPCTVVQAALGEALLNTPQEHLDQIVAKIEESAMYLYNHIGECIGLAPTMPRGAMYLMSRIDLEKYRDIKTDVEFFEKLLEEENVQVLPGTIFHAPGFTRLTTTRPVEVYREAVERIKAFCQRHAAV,seq_54412be65ae7174c,nadph +fold2_MD_idx001284,test,O=C(O)CCC(=O)C(=O)O,MNSNKELMQRRSQAIPRGVGQIHPIFADRAENCRVWDVEGREYLDFAGGHAVLNTGHLHPKVVAAVEAQLKKLSHTCFQTLAYEPYLELCEIMNQKVPGDFAKKTLLVTTGSEAVENAVKIARAATKRSGTIAFSGAYHGRTHYTLALTGKVNPYSAGMGLMPGHVYRALYPCPLHGISEDDAIASIHRIFKNDAAPEDIAAIVIEPVQGSGGFYASSPAFMQRLRALCDEHGIMLIADEVQSGAGRTGTLFAMEQMGVAPDLTTFAKSIAGGFPLAGVTGRAEVMDAVAPGGLGGTYAGNPIACVAALEVLKVFEQENLLQKANDLGQKLKDGLLAIAEKHPEIGDVRGLGAMIAIELFEDGDHNKPDAKLTAEIVARARDKGLILLSCGPYYNVLRILVPLTIEDAQIRQGLEIISQCFDEAKQ,seq_68c83905cfb0b139,nadph +fold2_WT_idx001297,test,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MEDAKNIKKGPAPFYPLEDGTAGEQLHKAMKRYALVPGTIAFTDAHIEVNITYAEYFEMSVRLAEAMKRYGLNTNHRIVVCSENSLQFFMPVLGALFIGVAVAPANDIYNERELLNSMNISQPTVVFVSKKGLQKILNVQKKLPIIQKIIIMDSKTDYQGFQSMYTFVTSHLPPGFNEYDFVPESFDRDKTIALIMNSSGSTGLPKGVALPHRTACVRFSHARDPIFGNQIIPDTAILSVVPFHHGFGMFTTLGYLICGFRVVLMYRFEEELFLRSLQDYKIQSALLVPTLFSFFAKSTLIDKYDLSNLHEIASGGAPLSKEVGEAVAKRFHLPGIRQGYGLTETTSAILITPEGDDKPGAVGKVVPFFEAKVVDLDTGKTLGVNQRGELCVRGPMIMSGYVNNPEATNALIDKDGWLHSGDIAYWDEDEHFFIVDRLKSLIKYKGYQVAPAELESILLQHPNIFDAGVAGLPDDDAGELPAAVVVLEHGKTMTEKEIVDYVASQVTTAKKLRGGVVFVDEVPKGLTGKLDARKIREILIKAKKGGKSKL,seq_f79e9ca4c00c3e62,nadph +fold2_MD_idx001298,test,Cc1ncc(COP(=O)(O)O)c(C=O)c1O,MKPLSWSEAFGKGAGRIQAETIRELLKLTQRPGILSFAGGLPAPELFPKEEAAEAAARILREKGEVALQYSPTEGYAPLRAFVAEWIGVRPEEVLITTGSQQALDLVGKVFLDEGSPVLLEAPSYMGAIQAFRLQGPRFLTVPAGEEGPDLDALEEVLKRERPRFLYLIPSFQNPTGGLTPLPARKRLLQMVMERGLVVVEDDAYRELYFGEARLPSLFELAREAGYPGVIYLGSFSKVLSPGLRVAFAVAHPEALQKLVQAKQGADLHTPMLNQMLVHELLKEGFSERLERVRRVYREKAQAMLHALDREVPKEVRYTRPKGGMFVWMELPKGLSAEGLFRRALEENVAFVPGGPFFANGGGENTLRLSYATLDREGIAEGVRRLGRALKGLLALV,seq_dc64438a39a1fe34,nadph +fold2_WT_idx001307,test,[N]=O,MLAEKTRSIIKATVPVLEQQGTVITRTFYKNMLTEHTELLNIFNRTNQKVGAQPNALATTVLAAAKNIDDLSVLMDHVKQIGHKHRALQIKPEHYPIVGEYLLKAIKEVLGDAATPEIINAWGEAYQAIADIFITVEKKMYEEALWPGWKPFDITAKEYVASDIVEFTVKPKFGSGIELESLPITPGQYITVNTHPIRQENQYDALRHYSLCSASTKNGLRFAVKMEAARENFPAGLVSEYLHKDAKVGDEIKLSAPAGDFAINKELIHQNEVPLVLLSSGVGVTPLLAMLEEQVKCNPNRPIYWIQSSYDEKTQAFKKHVDELLAECANVDKIIVHTDTEPLINAAFLKEKSPAHADVYTCGSLAFMQAMIGHLKELEHRDDMIHYEPFGPKMSTVQV,seq_21f4b2c4c5c1c377,nadph +fold2_WT_idx001315,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MSPTTDRIAVVGGSISGLTAALMLRDAGVDVDVYERSPQPLSGFGTGIVVQPELVHYLLEQGVELDSISVPSSSMEYVDALTGERVGSVPADWRFTSYDSIYGGLYELFGPERYHTSKCLVGLSQDSETVQMRFSDGTKAEANWVIGADGGASVVRKRLLGIEPTYAGYVTWRGVLQPGEVADDVWNYFNDKFTYGLLDDGHLIAYPIPGRENAESPRLNFQWYWNVAEGPDLDELMTDVRGIRLPTSVHNNSLNPHNLRQFHSKGESLFKPFRDLVLNASSPFVTVVADATVDRMVHGRVLLIGDAAVTPRPHAAAGGAKACDDARTLAEVFTKNHDLRGSLQSWETRQLQQGHAYLNKVKKMASRLQHGGSFEPGNPAFAFGLPKVDEPSVVTNS,seq_ba672a4dfacf784b,nadph +fold2_MD_idx001325,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MLDDRARMEAAKKEKVEQILAEFQLQEEDLKKVMRRMQKEMDRGLRLETHEEASVKMLPTYQRSTPEGSEVGDFLSLDLGGTNFRVMLVKVGEGEEGQWSVKTKHQMYSIPEDAMTGTAEMLFDYISECISDFLDKHQMKHKKLPLGFTFSFPVRHEDIDKGILLNWTKGFKASGAEGNNVVGLLRDAIKRRGDFEMDVVAMVNDTVATMISCYYEDHQCEVGMIVGTGCNACYMEEMQNVELVEGDEGRMCVNTEWGAFGDSGELDEFLLEYDRLVDESSANPGQQLYEKLIGGKYMGELVRLVLLRLVDENLLFHGEASEQLRTRGAFETRFVSQVESDTGDRKQIYNILSTLGLRPSTTDCDIVRRACESVSTRAAHMCSAGLAGVINRMRESRSEDVMRITVGVDGSVYKLHPSFKERFHASVRRLTPSCEITFIESEEGSGRGAALVSAVACKKACMLGQ,seq_58fe047d96101abd,nadph +fold2_MD_idx001341,test,Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O,MASYPCHQHASAFDQAARSRGHSNRRTALRPRRQQEATEVRLEQKMPTLLRVYIDGPHGMGKTTTTQLLVALGSRDDIVYVPEPMTYWQVLGASETIANIYTTQHRLDQGEISAGDAAVVMTSADITMGMPYAVTDAVLAPHIGGEAGSSHAPPPALTLIFDRHPIAALLCYPAARYLMGSMTPQAVLAFVALIPPTLPGTNIVLGALPEDRHIDRLAKRQRPGERLDLAMLAAIRRVYGLLANTVRYLQGGGSWREDWGQLSGTAVPPQGAEPQSNAGPRPHIGDTLFTLFRAPELLAPNGDLYNVFAWALDVLAKRLRPMHVFILDYDQSPAGCRDALLQLTSGMVQTHVTTPGSIPTICDLARTFAREMGEAN,seq_6f008dac11c3ad97,nadph +fold2_MD_idx001344,test,Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O,MAGFPGKEAGPPGGWRKCQEDESPENERHENFYAEIDDFAPSVLTPTGSDSGAGEEDDDGLYQVPTHWPPLMAPTGLSGERVPCRTQAAVTSNTGNSPGSRHTSCPFTLPRGAQPPAPAHQKPTAPTPKPRSRECGPSKTPDPFSWFRKTSCTEGGADSTSRSFMYQKGFEEGLAGLGLDDKSDCESEDESNFRRPSSHSALKQKNGGKGKPSGLFEHLAAHGREFSKLSKHAAQLKRLSGSVMNVLNLDDAQDTRQAKAQRKESMRVPIVTHLTNHVPVIKPACSLFLEGAPAVGKTTMLNHLKAVFGDLTIVVPEPMRYWTHVYENAIKAMHKNVTRARHGREDTSAEVLACQMKFTTPFRVLASRKRSLLVTESGARSVAPLDCWILHDRHLLSASVVFPLMLLRSQLLSYSDFIQVLATFTADPGDTIVWMKLNVEENMRRLKKRGRKHESGLDAGYLKSVNDAYHAVYCAWLLTQYFAPEDIVKVCAGLTTITTVCHQSHTPIIRSGVAEKLYKNSIFSVLKEVIQPFRADAVLLEVCLAFTRTLAYLQFVLVDLSEFQDDLPGCWTEIYMQALKNPAIRSQFFDWAGLSKVISDFERGNRD,seq_f35a1c32c5df9d95,nadph +fold2_WT_idx001345,test,Nc1ccccc1C(=O)C[C@H](N)C(=O)O,MTATDNARQVTIIGAGLAGTLVARLLARNGWQVNLFERRPDPRIETGARGRSINLALAERGAHALRLAGLEREVLAEAVMMRGRMVHVPGTPPNLQPYGRDDSEVIWSINRDRLNRILLDGAEAAGASIHFNLGLDSVDFARQRLTLSNVSGERLEKRFHLLIGADGCNSAVRQAMASVVDLGEHLETQPHGYKELQITPEASAQFNLEPNALHIWPHGDYMCIALPNLDRSFTVTLFLHHQSPAAQPASPCFAQLVDGHAARRFFQRQFPDLSPMLDSLEQDFEHHPTGKLATLRLTTWHVGGQAVLLGDAAHPMVPFHGQGMNCALEDAVALAEHLQSAADNASALAAFTAQRQPDALAIQAMALENYVEMSSKVASPTYLLERELGQIMAQRQPTRFIPRYSMVTFSRLPYAQAMARGQIQEQLLKFAVANHSDLTSINLDAVEHEVTRCLPPLSHLC,seq_7b968d49674d4b9b,nadph +fold2_MD_idx001348,test,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MAGFPGKEAGPPGGWRKCQEDESPENERHENFYAEIDDFAPSVLTPTGSDSGAGEEDDDGLYQVPTHWPPLMAPTGLSGERVPCRTQAAVTSNTGNSPGSRHTSCPFTLPRGAQPPAPAHQKPTAPTPKPRSRECGPSKTPDPFSWFRKTSCTEGGADSTSRSFMYQKGFEEGLAGLGLDDKSDCESEDESNFRRPSSHSALKQKNGGKGKPSGLFEHLAAHGREFSKLSKHAAQLKRLSGSVMNVLNLDDAQDTRQAKAQRKESMRVPIVTHLTNHVPVIKPACSLFLEGAPGVGKSTMLNHLKAVFGDLTIVVPEPMRYWTHVYENAIKAMHKNVTRARHGREDTSAEVLACQMKFTTPFRVLASRKRSLLVTESGARSVAPLDCWILHDRHLLSASVVFPLMLLRSQLLSYSDFIQVLATFTADPGDTIVWMKLNVEENMRRLKKRGRKHESGLDAGYLKSVNDAYHAVYCAWLLTQYFAPEDIVKVCAGLTTITTVCHQSHTPIIRSGVAEKLYKNSIFSVLKEVIQPFRADAVLLEVCLAFTRTLAYLQFVLVDLSEFQDDLPGCWTEIYMQALKNPAIRSQFFDWAGLSKVISDFERGNRD,seq_58a50607056664a3,nadph +fold2_WT_idx001361,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MGTSLSPNDPWPLNPLSIQQTTLLLLLSVLATVHVGQRLLRQRRRQLRSAPPGPFAWPLIGNAAAVGQAAHLSFARLARRYGDVFQIRLGSCPIVVLNGERAIHQALVQQGSAFADRPAFASFRVVSGGRSMAFGHYSEHWKVQRRAAHSMMRNFFTRQPRSRQVLEGHVLSEARELVALLVRGSADGAFLDPRPLTVVAVANVMSAVCFGCRYSHDDPEFRELLSHNEEFGRTVGAGSLVDVMPWLQYFPNPVRTVFREFEQLNRNFSNFILDKFLRHCESLRPGAAPRDMMDAFILSAEKKAAGDSHGGGARLDLENVPATITDIFGASQDTLSTALQWLLLLFTRYPDVQTRVQAELDQVVGRDRLPCMGDQPNLPYVLAFLYEAMRFSSFVPVTIPHATTANTSVLGYHIPKDTVVFVNQWSVNHDPLKWPNPENFDPARFLDKDGLINKDLTSRVMIFSVGKRRCIGEELSKMQLFLFISILAHQCDFRANPNEPAKMNFSYGLTIKPKSFKVNVTLRESMELLDSAVQNLQAKETCQ,seq_d9524ae252ed1c55,p-nitrobenzaldehyde +fold2_WT_idx001365,test,CC1(C)[C@H](C(=O)O[C@H](C#N)c2cccc(Oc3ccccc3)c2)[C@@H]1C=C(Br)Br,MDLVMLLVLTLTCLILLSIWRQSSGRGKLPPGPIPLPIIGNIFQLNVKNITQSLTSFSKVYGPVFTLYFGTKPTVILHGYEAVKEALIDHGEEFAERGSFPVAEKINKDLGIVFSHGNRWKEIRRFTLTTLRNLGMGKRNIEDRVQEEARCLVEELRKTNGSPCDPTFILGCAPCNVICSIIFQNRFDYKDQDFLNLMEKLNENMKILSSPWTQFCSFFPVLIDYCPGSHTTLAKNVYHIRNYLLKKIKEHQESLDVTNPRDFIDYYLIKWKQENHNPHSEFTLENLSITVTDLFGAGTETTSTTLRYALLLLLKCPEVTAKVQEEIDRVVGKHRSPCMQDRSRMPYTDAHDHEVQRFIDLIPTNLPHAVTCDIKFRNYLIPKGTTIITSLSSVLHDSKEFPDPEIFDPGHFLDGNGKFKKSDYFMPFSAGKRMCAGEGLARMELFLFLTTILQNFKLKSVLHPKDIDTTPVFNGFASLPPFYELCFIPL,seq_a61e567e285b5979,d-xylose +fold2_MD_idx001376,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MAALRQPQVAELLAEARRAFREEFGAEPELAVSAPGRVNLIGEHTDYNQGLVLPMALELMTVLVGSPCKDGLVSLLTTSEGADEPQRLQFPLPTAQRSLEPGTPRWANYVKGVIQYYPAAPLPGFSAVVVSSVPLGGGLSSSASLEVATYTFLQQLCPDSGTIAARAQVCQQAEHSFAGMPCGIMDQFISLMGQKGHALLIDCRSLETSLVPLSDPKLAVLITNSNVRHSLASSEYPVRRRQCEEVARALGKESLREVQLEELEAARDLVSKEGFRRARHVVGEIRRTAQAAAALRRGDYRAFGRLMVESHRSLRDDYEVSCPELDQLVEAALAVPGVYGSRMTGGGFGGCTVTLLEASAAPHAMRHIQEHYGGTATFYLSQAADGAKVLCL,seq_b39105ee0d61c53a,nadph +fold2_WT_idx001390,test,C=C(C)[C@@H]1CCC2=CCC[C@@H](C)[C@]2(C)C1,MQFFSLVSIFLFLSFLFLLRKWKNSNSQSKKLPPGPWKLPLLGSMLHMVGGLPHHVLRDLAKKYGPLMHLQLGEVSAVVVTSPDMAKEVLKTHDIAFASRPKLLAPEIVCYNRSDIAFCPYGDYWRQMRKICVLEVLSAKNVRSFSSIRRDEVLRLVNFVRSSTSEPVNFTERLFLFTSSMTCRSAFGKVFKEQETFIQLIKEVIGLAGGFDVADIFPSLKFLHVLTGMEGKIMKAHHKVDAIVEDVINEHKKNLAMGKTNGALGGEDLIDVLLRLMNDGGLQFPITNDNIKAIIFDMFAAGTETSSSTLVWAMVQMMRNPTILAKAQAEVREAFKGKETFDENDVEELKYLKLVIKETLRLHPPVPLLVPRECREETEINGYTIPVKTKVMVNVWALGRDPKYWDDADNFKPERFEQCSVDFIGNNFEYLPFGGGRRICPGISFGLANVYLPLAQLLYHFDWKLPTGMEPKDLDLTELVGVTAARKSDLMLVATPYQPSRE,seq_ba5dec3354d73a7c,glyceraldehyde 3-phosphate +fold2_MD_idx001399,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLANPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,seq_2bcc3cdcc54fdf4a,phenylglyoxal +fold2_MD_idx001401,test,CC(=O)[O-],MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSAKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,seq_599e9391044e68a5,phenylglyoxal +fold2_MD_idx001402,test,CC(=O)[O-],MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCALGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,seq_0efde359d20f79e5,glucuronate +fold2_WT_idx001403,test,N[C@@H](Cc1ccc(O)cc1)C(=O)O,MATMEVEAAAATVLAAPLLSSSAILKLLLFVVTLSYLARALRRPRKSTTKCSSTTCASPPAGVGNPPLPPGPVPWPVVGNLPEMLLNKPAFRWIHQMMREMGTDIACVKLGGVHVVSITCPEIAREVLRKQDANFISRPLTFASETFSGGYRNAVLSPYGDQWKKMRRVLTSEIICPSRHAWLHDKRTDEADNLTRYVYNLATKAATGDVAVDVRHVARHYCGNVIRRLMFNRRYFGEPQADGGPGPMEVLHMDAVFTSLGLLYAFCVSDYLPWLRGLDLDGHEKIVKEANVAVNRLHDTVIDDRWRQWKSGERQEMEDFLDVLITLKDAQGNPLLTIEEVKAQSQDITFAAVDNPSNAVEWALAEMVNNPEVMAKAMEELDRVVGRERLVQESDIPKLNYVKACIREAFRLHPVAPFNVPHVALADTTIAGYRVPKGSHVILSRTGLGRNPRVWDEPLRFYPDRHLATAASDVALTENDLRFISFSTGRRGCIAASLGTAMSVMLFGRLLQGFTWSKPAGVEAVDLSESKSDTFMATPLVLHAEPRLPAHLYPSISI,seq_f8f0d7e7d3c6c4b2,glucuronate +fold2_WT_idx001408,test,c1ccc(COc2ccc3cccnc3c2)cc1,MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSIIFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQMEYLDMVVNETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFSKKNKDNIDPYIYTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLGGLLQPEKPVVLKVESRDGTVSGA,seq_196728683f61132c,d-glucuronate +fold2_MD_idx001409,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFQGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,seq_801f29a4e5a6496b,d-xylose +fold2_MD_idx001417,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKVLVINAGSSTLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,seq_6742d03d44ba6c91,2-chlorobenzaldehyde +fold2_MD_idx001422,test,CC(=O)[O-],MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGAGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,seq_e52436baf545f16a,4-bromobenzaldehyde +fold2_WT_idx001425,test,N[C@@H](Cc1ccc(O)cc1)C(=O)O,MPTPSAPSPQPKGFRRAVSEQDAKQAEAVTSPRFIGRRQSLIEDARKEREAAAAAAAAAVASSEPGNPLEAVVFEERDGNAVLNLLFSLRGTKPSSLSRAVKVFETFEAKIHHLETRPAQRPLAGSPHLEYFVRFEVPSGDLAALLSSVRRVSDDVRSAREDKVPWFPRKVSELDKCHHLVTKFDPDLDLDHPGFSDQVYRQRRKLIAEIAFQYKHGEPIPHVEYTAEEIATWKEVYVTLKGLYATHACREHLEGFQLLERYCGYREDSIPQLEDVSRFLKERTGFQLRPVAGLLSARDFLASLAFRVFQCTQYIRHASSPMHSPEPDCCHELLGHVPMLADRTFAQFSQDIGLASLGASDEEIEKLSTVYWFTVEFGLCKQNGELKAYGAGLLSSYGELLHSLSEEPEVRAFDPDTAAVQPYQDQTYQPVYFVSESFNDAKDKLRNYASRIQRPFSVKFDPYTLAIDVLDSPHTIQRSLEGVQDELHTLAHALSAIS,seq_d6d9df851a78c4a6,d-glucose +fold2_MD_idx001429,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGAGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,seq_e52436baf545f16a,d-glucuronate +fold2_WT_idx001436,test,CNC[C@H](O)c1ccc(O)c(O)c1,MLLAALYCLLWSFRTSAGHFPRACASSKSLTEKECCPPWAGDGSPCGRLSGRGSCQDVILSTAPLGPQFPFTGVDDRESWPSIFYNRTCQCFSNFMGFNCGSCKFGFRGPRCTERRLLVRRNIFDLSVPEKNKFLAYLTLAKHTTSPDYVIPTGTYGQMNHGTTPLFNDVSVYDLFVWMHYYVSRDTLLGDSEVWRDIDFAHEAPGFLPWHRLFLLLWEQEIQKLTGDENFTIPYWDWRDAENCDVCTDEYMGGRNPANPNLLSPASFFSSWQIVCSRLEEYNSRQALCNGTSEGPLLRNPGNHDKARTPRLPSSADVEFCLSLTQYESGSMDKAANFSFRNTLEGFADPVTGIADASQSSMHNALHIYMNGTMSQVPGSANDPIFLLHHAFVDSIFEQWLRKYHPLQDVYPEANAPIGHNRESYMVPFIPLYRNGDFFISSKDXGYDYSYLQDSEPDIFQDYIKPYLEQAQRIWPWLIGAAVVGSVLTAVLGGLTSLLCRRKRNQLPEEKQPLLMEKEDYHNLMYQSHL,seq_597f004c39f8155a,glyceraldehyde +fold2_MD_idx001437,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTALEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,seq_11dad720cbc32e9a,9-cis-retinal +fold2_MD_idx001451,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTLCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,seq_555ed1781eca4886,5alpha-androstane-3alpha-ol-17-one +fold2_MD_idx001452,test,[Mg+2],MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTLCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,seq_555ed1781eca4886,5alpha-androstane-3alpha-ol-17-one +fold2_MD_idx001455,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHKVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,seq_685604b1025156fe,5alpha-androstane-3alpha-ol-17-one +fold2_MD_idx001456,test,CC(=O)OP(=O)(O)O,MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHKVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,seq_685604b1025156fe,5alpha-androstane-3alpha-ol-17-one +fold2_MD_idx001459,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTKCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,seq_587962550f04a9d1,5alpha-androstane-3alpha-ol-17-one +fold2_MD_idx001462,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVKKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,seq_9d4a49feebc7b96e,nad+ +fold2_WT_idx001465,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MKSTKILILGAGPAGFSAAKAALGKCDDITMINSEKYLPYYRPRLNEIIAKNKSIDDILIKKNDWYEKNNIKVITSEFATSIDPNNKLVTLKSGEKIKYEKLIIASGSIANKIKVPHADEIFSLYSYDDALKIKDECKNKGKAFIIGGGILGIELAQAIIDSGTPASIGIILEYPLERQLDRDGGLFLKDKLDRLGIKIYTNSNFEEMGDLIRSSCVITAVGVKPNLDFIKDTEIASKRGILVNDHMETSIKDIYACGDVAEFYGKNPGLINIANKQGEVAGLNACGEDASYSEIIPSPILKVSGISIISCGDIENNKPSKVFRSTQEDKYIVCMLKENKIDAAAVIGDVSLGTKLKKAIDSSKSFDNISSLDAILNNL,seq_e35b58f515c0f617,nad+ +fold2_MD_idx001468,test,Cl.N=C(N)N,MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHAVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,seq_7a13a0da48dfd751,nadph +fold2_WT_idx001473,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MAATTTTMMGMATTFVPKPQAPPMMAALPSNTGRSLFGLKTGSRGGRMTMAAYKVTLVTPTGNVEFQCPDDVYILDAAEEEGIDLPYSCRAGSCSSCAGKLKTGSLNQDDQSFLDDDQIDEGWVLTCAAYPVSDVTIETHKEEELTA,seq_e6d37b69aba7ae67,p-nitrobenzaldehyde +fold2_WT_idx001479,test,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS,MTKKIKCALIGPGNIGTDLLAKLQRSPVLEPIWMVGIDPESDGLKRAREMGIKTTADGVDGLIPHMQADGVQIVFDATSAYVHADNSRKVNALGALMIDLTPAAIGPFCVPTVNLKEHVGKGEMNVNMVTCGGQATIPMVAAVSRVQPVAYGEIVATVSSKSAGPGTRKNIDEFTRTTAGAVEKVGGAKKGKAIIILNPAEPPLIMRDTVHCLLESEPDQAKITESIHAMIKEVQKYVPGYKLVNGPVFDGLRVSVYLEVEGLGDYLPKYAGNLDIMTAAAARTAEMFAEEILAGQLTLQPVHA,seq_a17b6428cb58ff27,indomethacin +fold2_MD_idx001480,test,N=c1ccn([C@H]2CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(O)n1,MSLSNKLTLDKLDVKGKRVVMRVDFNVPMKNNQITNNQRIKAAVPSIKFCLDNGAKSVVLMSHLGRPDGVPMPDKYSLEPVAVELKSLLGKDVLFLKDCVGPEVEKACANPAAGSVILLENLRFHVEEEGKGKDASGNKVKAEPAKIEAFRASLSKLGDVYVNDAFGTAHRAHSSMVGVNLPQKAGGFLMKKELNYFAKALESPERPFLAILGGAKVADKIQLINNMLDKVNEMIIGGGMAFTFLKVLNNMEIGTSLFDEEGAKIVKDLMSKAEKNGVKITLPVDFVTADKFDENAKTGQATVASGIPAGWMGLDCGPESSKKYAEAVTRAKQIVWDGPVGVFEWEAFARGTKALMDEVVKATSRGCITIIGGGDTATCCAKWNTEDKVSHVSTGGGASLELLEGKVLPGVDALSNI,seq_a92e9b1686574428,5alpha-androstane-3alpha-ol-17-one +fold2_MD_idx001487,test,N[C@@H](CC(=O)O)C(=O)O,MPMDFQPTSSHSNWVVQKFGGTSVGKFPVQIVDDIVKHYSKPDGPNNNVAVVCSARSSYTKAEGTTSRLLKCCDLASQESEFQDIIEVIRQDHIDNADRFILNPALQAKLVDDTNKELELVKKYLNASKVLGEVSSRTVDLVMSCGEKLSCLFMTALCNDRGCKAKYVDLSHIVPSDFSASALDNSFYTFLVQALKEKLAPFVSAKERIVPVFTGFFGLVPTGLLNGVGRGYTDLCAALIAVAVNADELQVWKEVDGIFTADPRKVPEARLLDSVTPEAASELTYYGSEVIHPFTMEQVIRAKIPIRIKNVQNPLGNGTIIYPDNVAKKGESTPPHPPENLSSSFYEKRKRGATAITTKNDIFVINIHSNKKTLSHGFLAQIFTILDKYKLVVDLISTSEVHVSMALPIPDADSLKSLRQAEEKLRILGSVDITKKLSIVSLVGKHMKQYIGIAGTMFTTLAEEGINIEMISQGANEINISCVINESDSIKALQCIHAKLLSERTNTSNQFEHAIDERLEQLKRLGI,seq_d3652d86f196286a,nadp+ +fold2_WT_idx001491,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MRVGLVGWRGMVGSVLMQRMVEERDFDLIEPVFFSTSQIGVPAPNFGKDAGMLHDAFDIESLKQLDAVITCQGGSYTEKVYPALRQAGWKGYWIDAASTLRMDKEAIITLDPVNLKQILHGIHHGTKTFVGGNCTVSLMLMALGGLYERGLVEWMSAMTYQAASGAGAQNMRELISQMGVINDAVSSELANPASSILDIDKKVAETMRSGSFPTDNFGVPLAGSLIPWIDVKRDNGQSKEEWKAGVEANKILGLQDSPVPIDGTCVRIGAMRCHSQALTIKLKQNIPLDEIEEMIATHNDWVKVIPNERDITARELTPAKVTGTLSVPVGRLRKMAMGDDFLNAFTVGDQLLWGAAEPLRRTLRIILAEK,seq_6b99b72bd4be5388,nadp+ +fold2_WT_idx001494,test,N[C@@H](CC=O)C(=O)O,MKNVGFIGWRGMVGSVLMQRMVEERDFDAIRPVFFSTSQLGQAAPSFGGTTGTLQDAFDLEALKALDIIVTCQGGDYTNEIYPKLRESGWQGYWIDAASSLRMKDDAIIILDPVNQDVITDGLNNGIRTFVGGNCTVSLMLMSLGGLFANDLVDWVSVATYQAASGGGARHMRELLTQMGHLYGHVADELATPSSAILDIERKVTTLTRSGELPVDNFGVPLAGSLIPWIDKQLDNGQSREEWKGQAETNKILNTSSVIPVDGLCVRVGALRCHSQAFTIKLKKDVSIPTVEELLAAHNPWAKVVPNDREITMRELTPAAVTGTLTTPVGRLRKLNMGPEFLSAFTVGDQLLWGAAEPLRRMLRQLA,seq_b79aa691645a8c0a,nadp+ +fold2_WT_idx001503,test,[H+],MVRVAINGFGRIGRLVMRIALSRPNVEVVALNDPFITNDYAAYMFKYDSTHGRYAGEVSHDDKHIIVDGKKIATYQERDPANLPWGSSNVDIAIDSTGVFKELDTAQKHIDAGAKKVVITAPSSTAPMFVMGVNEEKYTSDLKIVSNASCTTNCLAPLAKVINDAFGIEEGLMTTVHSLTATQKTVDGPSHKDWRGGRTASGNIIPSSTGAAKAVGKVLPELQGKLTGMAFRVPTVDVSVVDLTVKLNKETTYDEIKKVVKAAAEGKLKGVLGYTEDAVVSSDFLGDSHSSIFDASAGIQLSPKFVKLVSWYDNEYGYSTRVVDLVEHVAKA,seq_48269e0510169513,"5beta-pregnane-3,20-dione" +fold2_MD_idx001511,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSEIVVSKFGGTSVADFDAMNRSADIVLSDANVRLVVLSASAGITNLLVALAEGLEPGERFEKLDAIRNIQFAILERLRYPNVIREEIERLLENITVLAEAAALATSPALTDELASHGCLMSTLLFVEILRERDVQAQWFDVRKVMRTNDRFGRAEPDIAALAELAALQLLPRLNEGLVITQGFIGSENKGRTTTLGRGGSDYTAALLAEALHASRVDIWTDVPGIYTTDPRVVSAAKRIDEIAFAEAAEMATFGAKVLHPATLLPAVRSDIPVFVGSSKDPRAGGTLVCNKTENPPLFRALALRRNQTLLTLHSLNMLHSRGFLAEVFGILARHNISVDLITTSEVSVALTLDTTGSTSTGDTLLTQSLLMELSALCRVEVEEGLALVALIGNDLSKACGVGKEVFGVLEPFNIRMICYGASSHNLCFLVPGEDAEQVVQKLHSNLFE,seq_d51cf29a6ea30993,nadh +fold2_WT_idx001512,test,O=C(OP(=O)(O)O)[C@H](O)COP(=O)(O)O,MGKIKIGINGFGRIGRLVARVALQSEDVELVAVNDPFITTDYMTYMFKYDTVHGQWKHSDIKIKDSKTLLLGEKPVTVFGIRNPDEIPWAEAGAEYVVESTGVFTDKEKAAAHLKGGAKKVVISAPSKDAPMFVCGVNEDKYTSDIDIVSNASCTTNCLAPLAKVIHDNFGIIEGLMTTVHAITATQKTVDGPSSKDWRGGRAASFNIIPSSTGAAKAVGKVLPDLNGKLTGMSFRVPTVDVSVVDLTVRIEKAASYDAIKSAIKSASEGKLKGIIGYVEEDLVSTDFVGDSRSSIFDAKAGIALNDNFVKLVAWYDNEWGYSNRVIDLIRHMAKTQ,seq_637b976003760259,nadh +fold2_MD_idx001516,test,O=C([O-])C[C@H](O)C(=O)[O-],MSEIVVSKFGGTSVADFDAMNRSADIVLSDANVRLVVLSASAGITNLLVALAEGLEPGERFEKLDAIRNIQFAILERLRYPNVIREEIERLLENITVLAEAAALATSPALTDELVSHGGLMSTLLFVEILRERDVQAQWFDVRKVMRTNDRFGRAEPDIAALAELAALQLLPRLNEGLVITQGFIGSENKGRTTTLGRGGSDYTAALLAEALHASRVDIWTDVPGIYTTDPRVVSAAKRIDEIAFAEAAEMATFGAKVLHPATLLPAVRSDIPVFVGSSKDPRAGGTLVCNKTENPPLFRALALRRNQTLLTLHSLNMLHSRGFLAEVFGILARHNISVDLITTSEVSVALTLDTTGSTSTGDTLLTQSLLMELSALCRVEVEEGLALVALIGNDLSKACGVGKEVFGVLEPFNIRMICYGASSHNLCFLVPGEDAEQVVQKLHSNLFE,seq_0bb1cb9b82d88b9f,nadp+ +fold2_WT_idx001526,test,O=CCCC(=O)C(=O)[O-],MSENNGKQFINGQRVAANAPTIESINATDYQPTGYLFSQATLDEVDQAAQAAYQAFLKYQHTTQQQRADFLDEIAIQIENLGSKLQEVAAQETGLPLVRLQGETGRVTGQLRLFAELLRRGDFYGARIDTALPERKPLPRVDLRQYKIGVGPVAVFGASNFPLAFSTAGGDTVAALAAGCSVVFKAHSGHMATAELVAQAIEKAILNSGIPSGTFNMIFGSRVGANLVEHPLIQAAGFTGSLEGGMALFNLAQNRPQPIPFFAEMSSVNPVIVMPEALNARGEKVAQDTVASFNMGCGQFCTKPGLIIGIKSPAFDQFVTALIDTTRTAVPQIMLNQGTLKSYQQGIDALLNEQGFKCIASGQAPELISQAQPHLFQADQSVLLSGNPKLQHEVFGPMSIVIAVDDEATLLNGLEKLAGQLTATIIADESDLPQAKELLNLLTRKAGRVLFNGFPTGVEVSDAMVHGGPFPATSDSRGTSVGTGAIERFLRPVCYQNTSQVLLPDVLKDGNPLHITRLVNGVLTQN,seq_d73bdbcb1823d71c,nad+ +fold2_WT_idx001531,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MQLTGHLLIGQSAIAGQNGTLHAIAAATGEPLDPAFGGASLHDLDTACALADDAFDTYRDTSLEARAAFLDAIGRHIMALGDELIERCVIETGLPRARIEGERGRTVGQLALFASLVRDGGFLDARIDPARPERKPLPRVDLRLRNIAVGPVAVFGASNFPLAFSVAGGDTASALAAGCPVIVKAHSAHPGTSALVGRAIQQAARECGMPAGVFSLLFDASREIGQALVADPRIKAVGFTGSRRGGVALMHIAAARPEPIPVYAEMSSINPVLLLPAALDARHDAIAPQFVASLTLGAGQFCTNPGLVLAVDGPALRAFEEAAAAAVRAAPAQTMLTPHIHASYEQGVAALRDHAAVELLAQGAEGNRLQARAALLATSAEAFITHPELRDEVFGPASLIVRCPDADTLHRVLKSLEGQLTIAAHLADGDAPLFAALRPLLERKAGRILVNGFGTGVEVGHAMVHGGPFPATSDTRTTSVGARAIERFLRPVSYQDLPDALLPEAIRSGNPLNVPQRIDGVPAPREANHV,seq_caa8bc90649ee42b,nad+ +fold2_MD_idx001541,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MTAIAPVITIDGPSGAGKGTLCKAMAEALQWHLLDSGAIYRVLALAALHHHVDVASEDALVPLASHLDVRFVSTNGNLEVILEGEDVSGEIRTQEVANAASQVAAFPRVREALLRRQRAFRELPGLIADGRAMGTVVFPDAPVKIFLDASSEERAHRRMLQLQEKGFSVNFERLLAEIKERDDRDRNRAVAPLVPAADALVLDSTTLSIEQVIEKALQYARQKLALA,seq_8633ad572f9b6490,nad+ +fold2_WT_idx001542,test,CC(C)=CCC/C(C)=C/C=O,MLRAAARFGPRLGRRLLSAAATQAVPAPNQQPEVFCNQIFINNEWHDAVSRKTFPTVNPSTGEVICQVAEGDKEDVDKAVKAARAAFQLGSPWRRMDASHRGRLLNRLADLIERDRTYLAALETLDNGKPYVISYLVDLDMVLKCLRYYAGWADKYHGKTIPIDGDFFSYTRHEPVGVCGQIIPWNFPLLMQAWKLGPALATGNVVVMKVAEQTPLTALYVANLIKEAGFPPGVVNIVPGFGPTAGAAIASHEDVDKVAFTGSTEIGRVIQVAAGSSNLKRVTLELGGKSPNIIMSDADMDWAVEQAHFALFFNQGQCCCAGSRTFVQEDIYDEFVERSVARAKSRVVGNPFDSKTEQGPQVDETQFKKILGYINTGKQEGAKLLCGGGIAADRGYFIQPTVFGDVQDGMTIAKEEIFGPVMQILKFKTIEEVVGRANNSTYGLAAAVFTKDLDKANYLSQALQAGTVWVNCYDVFGAQSPFGGYKMSGSGRELGEYGLQAYTEVKTVTVKVPQKNS,seq_5efb339055093f87,nad+ +fold2_MD_idx001547,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,MEEKLKKTKIIFVVGGPGSGKGTQCEKIVQKYGYTHLSTGDLLRSEVSSGSARGKKLSEIMEKGQLVPLETVLDMLRDAMVAKVNTSKGFLIDGYPREVQQGEEFERRIGQPTLLLYVDAGPETMTQRLLKAGETSGRVDDNEETIKKRLETYYKATEPVIAFYEKRGIVRKVNAEGSVDSVFSQVCTHLDALK,seq_ecbc6b8fa01a07c9,"5alpha-androstane-3alpha,17beta-diol" +fold2_WT_idx001552,test,CCC=O,MSSPAQPAVPAPLANLKIQHTKIFINNEWHNSLNGKKFPVINPATEEVICHVEEGDKADVDKAVKAARQAFQIGSPWRTMDASERGCLLNKLADLMERDRVLLATMESMNAGKIFTHAYLLDTEVSIKALKYFAGWADKIHGQTIPSDGDVFTYTRREPIGVCGQIIPWNGPLILFIWKIGAALSCGNTVIVKPAEQTPLTALYMASLIKEAGFPPGVVNVVPGYGSTAGAAISSHMDIDKVSFTGSTEVGKLIKEAAGKSNLKRVTLELGGKSPCIVFADADLDSAVEFAHQGVFFHQGQICVAASRLFVEESIYDEFVRRSVERAKKYVLGNPLDSGISQGPQIDKEQHAKILDLIESGKKEGAKLECGGGRWGNKGFFVQPTVFSNVTDEMRIAKEEIFGPVQQIMKFKSIDEVIKRANNTPYGLAAGVFTKDLDRAITVSSALQAGTVWVNCYLTLSVQCPFGGFKMSGNGREMGEQGVYEYTELKTVAMKISQKNS,seq_2bf33b23ae05e205,5alpha-androstane-3alpha-ol-17-one +fold2_MD_idx001553,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MNLVLMGLPGAGKGTQGERIVEDYGIPHISTGDMFRAAMKEETPLGLEAKSYIDKGELVPDEVTIGIVKERLGKDDCERGFLLDGFPRTVAQAEALEEILEEYGKPIDYVINIEVDKDVLMERLTGRRICSVCGTTYHLVFNPPKTPGICDKDGGELYQRADDNEETVSKRLEVNMKQTQPLLDFYSEKGYLANVNGQRDIQDVYADVKDLLGGLKK,seq_03522b40698f01d1,nadp+ +fold2_WT_idx001554,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSVITEQNTYLNFINGEWVKSQSGDMVKVENPADVNDIVGYVQNSTAEDVERAVTAANEAKTAWRKLTGAERGQYLYKTADIMEQRLEEIAACATREMGKTLPEAKGETARGIAILRYYAGEGMRKTGDVIPSTDKDALMFTTRVPLGVVGVISPWNFPVAIPIWKMAPALVYGNTVVIKPATETAVTCAKIIACFEEAGLPAGVINLVTGPGSVVGQGLAEHDGVNAVTFTGSNQVGKIIGQAALARGAKYQLEMGGKNPVIVADDADLEAAAEAVITGAFRSTGQKCTATSRVIVQSGIYERFKEKLLQRTKDITIGDSLKEDVWMGPIASKNQLDNCLSYIEKGKQEGASLLIGGEKLENGKYQNGYYVQPAIFDNVTSEMTIAQEEIFGPVIALIKVDSIEEALNIANDVKFGLSASIFTENIGRMLSFIDEIDAGLVRINAESAGVELQAPFGGMKQSSSHSREQGEAAKDFFTAIKTVFVKP,seq_5703aa9c6e784051,nadp+ +fold2_MD_idx001558,test,O=P(O)(O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,MTQFNPVDHPHRRYNPLTGQWILVSPHRAKRPWQGAQETPAKQVLPAHDPDCFLCAGNVRVTGDKNPDYTGTYVFTNDFAALMSDTPDAPESHDPLMRCQSARGTSRVICFSPDHSKTLPELSVAALTEIVKTWQEQTAELGKTYPWVQVFENKGAAMGCANPHPHGQIWANSFLPNEAEREDRLQKEYFAEQKSPMLVDYVQRELADGSRTVVETEHWLAVVPYWAAWPFETLLLPKAHVLRITDLTDAQRSDLALALKKLTSRYDNLFQCSFPYSMGWHGAPFNGEENQHWQLHAHFYPPLLRSATVRKFMVGYEMLAETQRDLTAEQAAERLRAVSDIHFRESGV,seq_2bd05d773a3fa814,nadp+ +fold2_MD_idx001561,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MPFPVTTQGSQQTQPPQKHYGITSPISLAAPKETDCLLTQKLVETLKPFGVFEEEEELQRRILILGKLNNLVKEWIREISESKNLPQSVIENVGGKIFTFGSYRLGVHTKGADIDALCVAPRHVDRSDFFTSFYDKLKLQEEVKDLRAVEEAFVPVIKLCFDGIEIDILFARLALQTIPEDLDLRDDSLLKNMDIRCIRSLNGCRVTDEILHLVPNIDNFRLTLRAIKLWAKRHNIYSNILGFLGGVSWAMLVARTCQLYPNAIASTLVHKFFLVFSKWEWPNPVLLKQPEECNLNLPVWDPRVNPSDRYHLMPIITPAYPQQNSTYNVSVSTRMVMVEEFKQGLAITDEILLSKAEWSKLFEAPNFFQKYKHYIVLLASAPTEKQRLEWVGLVESKIRILVGSLEKNEFITLAHVNPQSFPAPKENPDKEEFRTMWVIGLVFKKTENSENLSVDLTYDIQSFTDTVYRQAINSKMFEVDMKIAAMHVKRKQLHQLLPSHVLQKKKKHSTEGVKLTPLNDSSLDLSMDSDNSMSVPSPTSAMKTSPLNSSGSSQGRNSPAPAVTAASVTNIQATEVSLPQINSSESSGGTSSESIPQTATQPAISSPPKPTVSRVVSSTRLVNPPPRPSGNAAAKIPNPIVGVKRTSSPHKEESPKKTKTEEDETSEDANCLALSGHDKTETKEQLDTETSTTQSETIQTATSLLASQKTSSTDLSDIPALPANPIPVIKNSIKLRLNR,seq_b9e9c0bc0d02cbe0,shikimate +fold2_WT_idx001582,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MKLANYVYGQWIEGAGEGAALTDPVTGEALVRVSSDGIDVARALEFARTAGGAALKALTYEERAAKLAAIAELLQAKRAEYFDISLRNSGATEGDASFDVDGAIFTVKSYARAGKALGAGRHLKEGGRVALAKTDVFQGQHFLMPLTGVAVFINAFNFPAWGLWEKAAPALLAGVPVFAKPATPTAWLAQRMVADVVEAGILPPGAISIVCGGARDLLDHVTECDVVSFTGSADTAARMRTHPNVVARSVRINIEADSVNSAILGPDAQPGTPEFDLAVKEIVREMTVKTGQKCTAIRRILAPAGVSRALADAVSGKLAGCKVGNPRSEGVRVGPLVSKAQQAAAFEGLAKLRQECEVVFGGDPDFEPVDADAAVSAFVQPTLLYCDKGLAARHVHDVEVFGPVATMVPYADTRDAVAIARRGHGSLVASVYSGDAAFLGELVPGIADLHGRVMVVDAAVGANHTGHGNVMPTCLHGGPRARRRRRGVGRSARAGDVSPPLRRAGRPRGAGSPVA,seq_20d4259b1fc84913,nadph +fold2_WT_idx001592,test,O=O,MVMKQTKQTNILAGAAVIKVLEAWGVDHLYGIPGGSINSIMDALSAERDRIHYIQVRHEEVGAMAAAADAKLTGKIGVCFGSAGPGGTHLMNGLYDAREDHVPVLALIGQFGTTGMNMDTFQEMNENPIYADVADYNVTAVNAATLPHVIDEAIRRAYAHQGVAVVQIPVDLPWQQIPAEDWYASANSYQTPLLPEPDVQAVTRLTQTLLAAERPLIYYGIGARKAGKELEQLSKTLKIPLMSTYPAKGIVADRYPAYLGSANRVAQKPANEALAQADVVLFVGNNYPFAEVSKAFKNTRYFLQIDIDPAKLGKRHKTDIAVLADAQKTLAAILAQVSERESTPWWQANLANVKNWRAYLASLEDKQEGPLQAYQVLRAVNKIAEPDAIYSIDVGDINLNANRHLKLTPSNRHITSNLFATMGVGIPGAIAAKLNYPERQVFNLAGDGGASMTMQDLATQVQYHLPVINVVFTNCQYGFIKDEQEDTNQNDFIGVEFNDIDFSKIADGVHMQAFRVNKIEQLPDVFEQAKAIAQHEPVLIDAVITGDRPLPAEKLRLDSATSSAADIEAFKQRYEAQDLQPLSTYLKQFGLDDLQHQIGQGGF,seq_ea7425fe9c3ea288,pyruvate +fold2_WT_idx001593,test,O=C([O-])C(=O)[O-],SDPDPLQDFCVADLDGKAVSVNGHTCKPMSEAGDDFLFSSKLTKAGNTSTPNGSAVTELDVAEWPGTNTLGVSMNRVDFAPGGTNPPHIHPRATEIGMVMKGELLVGILGSLDSGNKLYSRVVRAGETFVIPRGLMHFQFNVGKTEAYMVVSFNSQNPGIVFVPLTLFGSDPPIPTPVLTKALRVEAGVVELLKSKFAGGS,seq_ae6c8fa67356e998,pyruvate +fold2_WT_idx001602,test,O=C1C=CC(=O)C=C1,MIPGSFDYHRPKSIADAVALLTKLGEDARPLAGGHSLIPIMKTRLATPEHLVDLRDIGDLVGIREEGTDVVIGAMTTQHALIGSDFLAAKLPIIRETSLLIADPQIRYMGTIGGNAANGDPGNDMPALMQCLGAAYELTGPEGARIVAARDYYQGAYFTAIEPGELLTAIRIPVPPTGHGYAYEKLKRKIGDYATAAAAVVLTMSGGKCVTASIGLTNVANTPLWAEEAGKVLVGTALDKPALDKAVALAEAITAPASDGRGPAEYRTKMAGVMLRRAVERAKARAKN,seq_28e32fddf4bcf502,"gossylic nitrile 1,1'-diacetate" +fold2_MD_idx001607,test,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MDQIRLTHLRQLEAESIHIIREVAAEFSNPVMLYAIGKDSSVMLHLARKAFYPGTLPFPLLHVDTGWKFREMYEFRDRTAKAYGCELLVHKNPEGVAMGINPFVHGSAKHTDIMKTEGLKQALNKYGFDAAFGGARRDEEKSRAKERIYSFRDRFHRWDPKNQRPELWHNYNGQINKGESIRVFPLSNWTEQDIWQYIWLENIDIVPLYLAAERPVLERDGMLMMIDDNRIDLQPGEVIKKRMVRFRTLGCWPLTGAVESNAQTLPEIIEEMLVSTTSERQGRVIDRDQAGSMELKKRQGYF,seq_6d3148321a94fdbd,l-lactate +fold2_WT_idx001607,test,CCCC=O,MGTKGKVIKCKAAIAWEAGKPLCIEEVEVAPPKAHEVRIQIIATSLCHTDATVIDSKFEGLAFPVIVGHEAAGIVESIGPGVTNVKPGDKVIPLYAPLCRKCKFCLSPLTNLCGKISNLKSPASDQQLMEDKTSRFTCKGKPVYHFFGTSTFSQYTVVSDINLAKIDDDANLERVCLLGCGFSTGYGAAINNAKVTPGSTCAVFGLGGVGLSAVMGCKAAGASRIIGIDINSEKFVKAKALGATDCLNPRDLHKPIQEVIIELTKGGVDFALDCAGGSETMKAALDCTTAGWGSCTFIGVAAGSKGLTIFPEELIIGRTINGTFFGGWKSVDSIPKLVTDYKNKKFNLDALVTHTLPFDKISEAFDLMNQGKSVRTILIF,seq_5cf5d8b21227a6cb,l-lactate +fold2_WT_idx001613,test,CC(C)[C@@H](N=C(O)[C@H](CS)N=C(O)CCC[C@H](N)C(=O)O)C(=O)O,MGSVPVPVANVPRIDVSPLFGDDKEKKLEVARAIDAASRDTGFFYAVNHGVDLPWLSRETNKFHMSITDEEKWQLAIRAYNKEHESQIRAGYYLPIPGKKAVESFCYLNPSFSPDHPRIKEPTPMHEVNVWPDEAKHPGFRAFAEKYYWDVFGLSSAVLRGYALALGRDEDFFTRHSRRDTTLSSVVLIRYPYLDPYPEPAIKTADDGTKLSFEWHEDVSLITVLYQSDVQNLQVKTPQGWQDIQADDTGFLINCGSYMAHITDDYYPAPIHRVKWVNEERQSLPFFVNLGWEDTIQPWDPATAKDGAKDAAKDKPAISYGEYLQGGLRGLINKNGQT,seq_704242df84ec741f,nadh +fold2_MD_idx001614,test,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MATTHLDVCAVVPAAGFGRRMQTECPKQYLSIGNQTILEHSVHALLAHPRVKRVVIAISPGDSRFAQLPLANHPQITVVDGGDERADSVLAGLKAAGDAQWVLVHDAAAPCLHQDDLARLLALSETSRTGGILAAPVRDTMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGATITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT,seq_5ddcfffe62f4d0bc,nadh +fold2_WT_idx001625,test,O=C(O)[C@@H]1CC(O)=NC(O)=N1,MPKLQEMMTIVSQREVASNIFEMVLKGELVEEMDLPGQFLHLAVPNASMLLRRPISISSWDKVAKTCTILYRIGDETSGTYEISKLQSGAKIDVMGPLGNGFPVDEVVSTDKILIVGGGIGVPPLYELAKQLEEKNCQMTILLGFASEKVKILEKEFAELKNVSLKIATDDGSYGTKGHVGMLMEEIDFEVDALYTCGAPAMLKAVAKKYEQLERLYISMESRMACGIGACYACVEHDKEDENHALKVCEDGPVFLGKQLLL,seq_2d8c11cc9a6914c7,3-acetylpyridine-adenine dinucleotide +fold2_MD_idx001634,test,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MATTHLDVCAVVPAAGFGKRMQTECPKQYLSIGNQTILEHSVHALLAHPRVKRVVIAISPGDSRFAQLPLANHPRITVVDGGEERADSVLAGLKAAGDAQWVLVHDAARPCLHQDDLARLLALSETSRTGGILAAPVRDTMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGATITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT,seq_338105b93dea0b2f,nadh +fold2_WT_idx001644,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MAETLITKPPLSLSFTSLSSMLPSLSLSTANRHLSVTDTIPLPNSNSNATPPLRIAIIGFGNYGQFLAETLISQGHILFAHSRSDHSSAARRLGVSYFTDLHDLCERHPDVVLLCTSILSIENILKTLPFQRLRRNTLFVDVLSVKEFAKTLLLQYLPEDFDILCTHPMFGPQSVSSNHGWRGLRFVYDKVRIGEERLRVSRCESFLEIFVREGCEMVEMSVTDHDKFAAESQFITHTLGRLLGMLKLISTPINTKGYEALLDLAENICGDSFDLYYGLFVYNNNSLEVLERIDLAFEALRKELFSRLHGVVRKQSFEGEAKKVHVFPNCGENDASLDMMRSEDVVVKYEYNSQVSGSVNDGSRLKIGIVGFGNFGQFLGKTMVKQGHTVLAYSRSDYTDEAAKLGVSYFSDLDDLFEEHPEVIILCTSILSTEKVLESLPFQRLKRSTLFVDVLSVKEFPRNLFLQTLPQDFDILCTHPMFGPESGKNGWNNLAFVFDKVRIGMDDRRKSRCNSFLDIFAREGCRMVEMSCAEHDWHAAGSQFITHTVGRLLEKLSLESTPIDTKGYETLLKLVENTAGDSFDLYYGLFLYNPNAMEQLERFHVAFESLKTQLFGRLHSQHSHELAKSSSPKTTKLLTS,seq_f9e2550777f103a8,nadh +fold2_MD_idx001658,test,[Mg+2],MVFPAKRFCLVPSMEGVRWAFSCGTWLPSRAEWLLAVRSIQPEEKERIGQFVFARDAKAAMAGRLMIRKLVAEKLNIPWNHIRLQRTAKGKPVLAKDSSNPYPNFNFNISHEGDYAVLAAEPELQVGIDIMKTSFPGRGSIPEFFHIMKRKFTNKEWETIRSFKDEWTQLDMFYRNWALKESFIKAIGVGLGFELQRLEFDLSPLNLDIGQVYKETRLFLDGEEEKEWAFEESKIDEHHFVAVALRKPDGSRHQDVPSQDDSKPTQRQFTILNFNDLMSSAVPMTPEDPSFWDCFCFTEEIPIRNGTKS,seq_e237f6fa87a60ba2,nadh +fold2_MD_idx001660,test,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MVFPAKRFCLVPSMEGVRWAFSCGTWLPSRAEWLLAVRSIQPEEKEAIGQFVFARDAKAAMAGRLMIRKLVAEKLNIPWNHIRLQRTAKGKPVLAKDSSNPYPNFNFNISHQGDYAVLAAEPELQVGIDIMKTSFPGRGSIPEFFHIMKRKFTNKEWETIRSFKDEWTQLDMFYRNWALKESFIKAIGVGLGFELQRLEFDLSPLNLDIGQVYKETRLFLDGEEEKEWAFEESKIDEHHFVAVALRKPDGSRHQDVPSQDDSKPTQRQFTILNFNDLMSSAVPMTPEDPSFWDCFCFTEEIPIRNGTKS,seq_d6631b2e0171a302,pyruvate +fold2_MD_idx001679,test,O=C([O-])CCC(=O)[O-],MTERIRNVALRSKVCPAETASELIKHGDVVGTSGFTGAGYPKEVPKALAQRMEAAHDRGEKYQISLITGAATGPQLDGELAKANGVYFRSPFNTDATMRNRINAGETEYFDNHLGQVAGRAVQGNYGKFNIALVEATAITEDGGIVPTSSVGNSQTFLNLAEKVIIEVNEWQNPMLEGIHDIWDGNVSGVPTRDIVPIVRADQRVGGPVLRVNPDKIAAIVRTNDRDRNAPFAAPDETAKAIAGYLLDFFGHEVKQNRLPPSLLPLQSGVGNVANAVLEGLKEGPFENLVGYSEVIQDGMLAMLDSGRMRIASASSFSLSPEAAEEINNRMDFFRSKIILRQQDVSNSPGIIRRLGCIAMNGMIEADIYGNVNSTRVMGSKMMNGIGGSGDFARSSYLSIFLSPSTAKGGKISAIVPMAAHVDHIMQDAQIFVTEQGLADLRGLSPVQRAREIISKCAHPDYRPMLQDYFDRALKNSFGKHTPHLLTEALSWHQRFIDTGTMLPS,seq_d21ba3fd4be12926,l-lactate +fold2_WT_idx001681,test,O=C(O)[C@@H]1CC(O)=NC(O)=N1,MHSRPLPTLGRHAARSVLNSPNFFIGNRAYPLKSSVGAKAILYTAGILGGAFAGYYLFNARSAIHEYLLCPILRLATPDAENGHRAGIFCLKWGLAPKLLFDEDDEVLHVNVFGTKMTNPIGCAAGLDKDAEAIDGIMQGGFGYMEIGSVTPLPQPGNPKPRFFRLPQDDAVINRYGFNSSGHDAVYSNLSKRVTSFLKSYFAKDNEIDKLSLYKNKLLAINLGKNKTGDEVKDYLKGVEKFQSHADVLVINVSSPNTPGLRDLQNESKLTDLLSQIVQKRNSLIQNGNVLGAKTHKPPVLVKIAPDLTEPELESIAVAAKKSKVDGIIVSNTTIQRPDSLVTRDEALKSQTGGLSGKPLKPFALKALKTVYKYTKDSELVLVGCGGISSGQDAIEFAKAGATFVQLYTSYAYKGPGLIAHIKDEVTEELKKEGKTWNQIIGEDSK,seq_2960a28a3dc8f773,l-lactate +fold2_WT_idx001685,test,COS(=O)(=O)[O-].C[n+]1c2ccccc2nc2ccccc21,MAAALLARAGGSLGRALRARDWRRLHTVYQSVELPETHQMLRQTCRDFAEKELVPIAAQLDKEHLFPTSQVKKMGELGLLAMDVPEELSGAGLDYLAYSIALEEISRGCASTGVIMSVNNSLYLGPILKFGSSQQKQQWITPFTNGDKIGCFALSEPGNGSDAGAASTTAREEGDSWVLNGTKAWITNSWEASATVVFASTDRSRQNKGISAFLVPMPTPGLTLGKKEDKLGIRASSTANLIFEDCRIPKENLLGEPGMGFKIAMQTLDMGRIGIASQALGIAQASLDCAVKYAENRHAFGAPLTKLQNIQFKLADMALALESARLLTWRAAMLKDNKKPFTKESAMAKLAASEAATAISHQAIQILGGMGYVTEMPAERYYRDARITEIYEGTSEIQRLVIAGHLLRSYRS,seq_98d02afbb59b378b,pyruvate +fold2_WT_idx001686,test,Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C,MAAALLARAGGSLGRALRARDWRRLHTVYQSVELPETHQMLRQTCRDFAEKELVPIAAQLDKEHLFPTSQVKKMGELGLLAMDVPEELSGAGLDYLAYSIALEEISRGCASTGVIMSVNNSLYLGPILKFGSSQQKQQWITPFTNGDKIGCFALSEPGNGSDAGAASTTAREEGDSWVLNGTKAWITNSWEASATVVFASTDRSRQNKGISAFLVPMPTPGLTLGKKEDKLGIRASSTANLIFEDCRIPKENLLGEPGMGFKIAMQTLDMGRIGIASQALGIAQASLDCAVKYAENRHAFGAPLTKLQNIQFKLADMALALESARLLTWRAAMLKDNKKPFTKESAMAKLAASEAATAISHQAIQILGGMGYVTEMPAERYYRDARITEIYEGTSEIQRLVIAGHLLRSYRS,seq_98d02afbb59b378b,nad+ +fold2_WT_idx001693,test,COS(=O)(=O)[O-].C[n+]1c2ccccc2nc2ccccc21,MAEMATATRLLGWRVASWRLRPPLAGFVSQRAHSLLPVDDAINGLSEEQRQLRQTMAKFLQEHLAPKAQEIDRSNEFKNLREFWKQLGNLGVLGITAPVQYGGSGLGYLEHVLVMEEISRASGAVGLSYGAHSNLCINQLVRNGNEAQKEKYLPKLISGEYIGALAMSEPNAGSDVVSMKLKAEKKGNHYILNGNKFWITNGPDADVLIVYAKTDLAAVPASRGITAFIVEKGMPGFSTSKKLDKLGMRGSNTCELIFEDCKIPAANILGHENKGVYVLMSGLDLERLVLAGGPLGLMQAVLDHTIPYLHVREAFGQKIGHFQLMQGKMADMYTRLMACRQYVYNVAKACDEGHCTAKDCAGVILYSAECATQVALDGIQCFGGNGYINDFPMGRFLRDAKLYEIGAGTSEVRRLVIGRAFNADFH,seq_19ec01d58c9cd841,phenylpyruvate +fold2_MD_idx001695,test,CC[N+](C)(C)c1cccc(O)c1,MRPPQCLLHTPSLASPLLLLLLWLLGGGVGAEGREDAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPGGTGGNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDALSDTPEALINAGDFHGLQVLVGVVKDEGSYFLVYGAPGFSKDNESLISRAEFLAGVRVGVPQVSDLAAEAVVLHYTDWLHPEDPARLREALSDVVGDHNVVCPVAQLAGRLAAQGARVYAYVFEHRASTLSWPLWMGVPHGYEIEFIFGIPLDPSRNYTAEEKIFAQRLMRYWANFARTGDPNEPRDPKAPQWPPYTAGAQQYVSLDLRPLEVRRGLRAQACAFWNRFLPKLLSATDTLDEAERQWKAEFHRWSSYMVHWKNQFDHYSKQDRCSDL,seq_5066e8aa1ee52369,pyruvate +fold2_MD_idx001698,test,[Ca+2],MRIRRQAGTGARASMARAIGVMTTALAVLVGAVGGVAGAEVSTAQDNPYERGPDPTEDSIEAIRGPFSVATERVSSFASGFGGGTIYYPRETDEGTFGAVAVAPGFTASQGSMSWYGERVASQGFIVFTIDTNTRLDAPGQRGRQLLAALDYLVERSDRKVRERLDPNRLAVMGHSMGGGGSLEATVMRPSLKASIPLTPWNLDKTWGQVQVPTFIIGAELDTIAPVSTHAKPFYESLPSSLPKAYMELDGATHFAPNIPNTTIAKYVISWLKRFVDEDTRYSQFLCPNPTDRAIEEYRSTCPY,seq_d0b941a139a0f999,3-bromopyruvate +fold2_WT_idx001701,test,O=O,MAAMFRRSCRVLRSLSHFGWRSQHTKAVPQCEPGSGFSFELTEQQKEFQATARKFAREEIIPVAAEYDRTGEYPVPLLKRAWELGLMNTHIPESFGGLGLGIIDSCLITEELAYGCTGVQTAIEANTLGQVPLIIGGNYQQQKKYLGRMTEEPLMCAYCVTEPGAGSDVAGIKTKAEKKGDEYIINGQKMWITNGGKANWYFLLARSDPDPKAPASKAFTGFIVEADTPGVQIGRKEINMGQRCSDTRGIVFEDVRVPKENVLTGEGAGFKIAMGTFDKTRPPVAAGAVGLAQRALDEATKYALERKTFGKLLAEHQGISFLLADMAMKVELARLSYQRAAWEIDSGRRNTYYASIAKAYAADIANQLATDAVQVFGGNGFNTEYPVEKLMRDAKIYQIYEGTAQIQRIIIAREHIGRYKN,seq_bc8d2afced24eded,nadh +fold2_MD_idx001707,test,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccc(O)cc1,MLRSCAARLRTLGALCLPPVGRRLPGSEPRPELRSFSSEVILKDCSVPNPSWNKDLRLLFDQFMKKCEDGSWKRLPSYKRTPTEWIQDFKTHFLDPKLMKEEQMSQAQLFTRSFDDGLGFEYVMFYNDIEKRMVCLFQGGPYLEGPPGFIHGGAIATMIDATVGMCAMMAGGIVMTANLNINYKRPIPLCSVVMINSQLDKVEGRKFFVSCNVQSVDEKTLYSEATSLFIKLNPAKSLT,seq_0c3ca2d4929c5408,pyruvate +fold2_WT_idx001710,test,CCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MAAGFGRCCRVLRSISRFHWRSQHTKANRQREPGLGFSFEFTEQQKEFQATARKFAREEIIPVAAEYDKTGEYPVPLIRRAWELGLMNTHIPENCGGLGLGTFDACLISEELAYGCTGVQTAIEGNSLGQMPIIIAGNDQQKKKYLGRMTEEPLMCAYCVTEPGAGSDVAGIKTKAEKKGDEYIINGQKMWITNGGKANWYFLLARSDPDPKAPANKAFTGFIVEADTPGIQIGRKELNMGQRCSDTRGIVFEDVKVPKENVLIGDGAGFKVAMGAFDKTRPVVAAGAVGLAQRALDEATKYALERKTFGKLLVEHQAISFMLAEMAMKVELARMSYQRAAWEVDSGRRNTYYASIAKAFAGDIANQLATDAVQILGGNGFNTEYPVEKLMRDAKIYQIYEGTSQIQRLIVAREHIDKYKN,seq_adf99399828d42be,nadh +fold2_MD_idx001718,test,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])O)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)Cc1cccc([O-])c1,MTSMTQSLREVIKAMTKARNFERVLGKITLVSAAPGKVICEMKVEEEHTNAIGTLHGGLTATLVNNISTMALLCTERGAPGVSVDMNITYMSPAKLGEDIVITAHVLKQGKTLAFTSVDLTNKATGKLIAQGRHTKHLGN,seq_6a8218459f0126c8,nadp+ +fold2_WT_idx001727,test,N[C@@H](CCC(=O)O)C(=O)O,MSKYVDRVIAEVEKKYADEPEFVQTVEEVLSSLGPVVDAHPEYEEVALLERMVIPERVIEFRVPWEDDNGKVHVNTGYRVQFNGAIGPYKGGLRFAPSVNLSIMKFLGFEQAFKDSLTTLPMGGAKGGSDFDPNGKSDREVMRFCQAFMTELYRHIGPDIDVPAGDLGVGAREIGYMYGQYRKIVGGFYNGVLTGKARSFGGSLVRPEATGYGSVYYVEAVMKHENDTLVGKTVALAGFGNVAWGAAKKLAELGAKAVTLSGPDGYIYDPEGITTEEKINYMLEMRASGRNKVQDYADKFGVQFFPGEKPWGQKVDIIMPCATQNDVDLEQAKKIVANNVKYYIEVANMPTTNEALRFLMQQPNMVVAPSKAVNAGGVLVSGFEMSQNSERLSWTAEEVDSKLHQVMTDIHDGSAAAAERYGLGYNLVAGANIVGFQKIADAMMAQGIAW,seq_e8bfd7ac09216a04,nadph +fold2_WT_idx001742,test,CC(C)[C@H](N)C(=O)O,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,seq_0315d793f068a19d,(s)-1-phenylethanol +fold2_WT_idx001747,test,CCCCC(=O)C(=O)[O-],MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,seq_0315d793f068a19d,nad+ +fold2_MD_idx001747,test,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,MNLSLSDLHRQVSRLVQQESGDCTGKLRGNVAANKETTFQGLTIASGARESEKVFAQTVLSHVANIVLTQEDTAKLLQSTVKHNLNNYELRSVGNGNSVLVSLRSDQMTLQDAKVLLEAALRQESGARGHVSSHSHSVLHAPGTPVREGLRSHLDPRTPPLPPRERPHTSGHHGAGEARATAPSTVSPYGPEARAELSSRLTTLRNTLAPATNDPRYLQACGGEKLNRFRDIQCCRQTAVRADLNANYIQVGNTRTIACQYPLQSQLESHFRMLAENRTPVLAVLASSSEIANQRFGMPDYFRQSGTYGSITVESKMTQQVGLGDGIMADMYTLTIREAGQKTISVPVVHVGNWPDQTAVSSEVTKALASLVDQTAETKRNMYESKGSSAVADDSKLRPVIHCRAGVGRTAQLIGAMCMNDSRNSQLSVEDMVSQMRVQRNGIMVNKDEQLDVLIKLAEGQGRPLLNS,seq_bc7ce321c4ba9358,nad+ +fold2_MD_idx001748,test,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,MNLSLSDLHRQVSRLVQQESGDCTGKLRGNVAANKETTFQGLTIASGARESEKVFAQTVLSHVANIVLTQEDTAKLLQSTVKHNLNNYELRSVGNGNSVLVSLRSDQMTLQDAKVLLEAALRQESGARGHVSSHSHSVLHAPGTPVREGLRSHLDPRTPPLPPRERPHTSGHHGAGEARATAPSTVSPYGPEARAELSSRLTTLRNTLAPATNDPRYLQACGGEKLNRFRDIQCCRQTAVRADLNANYIQVGNTRTIACQYPLQSQLESHFRMLAENRTPVLAVLASSSEIANQRFGMPDYFRQSGTYGSITVESKMTQQVGLGDGIMADMYTLTIREAGQKTISVPVVHVGNWPDQTAVSSEVTKALASLVDQTAETKRNMYESKGSSAVADDSKLRPVIHCRAGVGRTAQLIGAMCMNDSRNSQLSVEDMVSQMRVQRNGIMVQKDEELDVLIKLAEGQGRPLLNS,seq_b0b6ed62a2f7f331,ecgonone methyl ester +fold2_WT_idx001770,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MTDVTGAPADVLHTLFHSDQGGHEQVVLCQDRASGLKAVIALHSTALGPALGGTRFYPYANEAEAVADALNLARGMSYKNAMAGLEHGGGKAVIIGDPEQIKSEELLLAYGRFVASLGGRYVTACDVGTYVADMDVVARECRWTTGRSPENGGAGDSSVLTSFGVYQGMRAAAQHLWGDPTLRDRTVGIAGVGKVGHHLVEHLLAEGAHVVVTDVRKDVVRSLTERHPSVVAVADTDALIRVENLDIYAPCALGGALNDETVPVLTAKVVCGAANNQLAHPGVEKDLADRGILYAPDYVVNAGGVIQVADELHGFDFDRCKAKAAKIYDTTLAIFARAKEDGIPPAAAADRIAEQRMAEARARR,seq_b511de9579f3e247,20alpha-hydroxy-5alpha-pregnan-3-one +fold2_MD_idx001771,test,CC(O)=N[C@@H]1[C@@H](O)C[C@](Oc2ccc3c(C)cc(=O)oc3c2)(C(=O)O)O[C@H]1C(O)[C@H](O)CO,MEEVTTCSFNSPLFRQEDDRGITYRIPALLYIPPTHTFLAFAEKRSTRRDEDALHLVLRRGLRIGQLVQWGPLKPLMEATLPGHRTGNPCPVWEQKSGCVFLFFICVRGHVTERQQIVSGRNAARLCFIYSQDAGCSWSEVRDLTEEVIGSELKHWATFAVGPGHGIQLQSGRLVIPAYTYYIPSWFFCFQLPCKTRPHSLMIYSDDLGVTWHHGRLIRPMVTVECEVAEVTGRAGHPVLYCSARTPNRCRAEALSTDHGEGFQRLALSRQLCEPPHGCQGSVVSFRPLEIPHRCQDSSSKDAPTIQQSSPGSSLRLEEEAGTPSESWLLYSHPTSRKQRVDLGIYLNQTPLEAACWSRPWILHCGPCGYSDLAALEEEGLFGCLFECGTKQECEQIAFRLFTHREILSHLQGDCTSPGRNPSQFKSN,seq_736c103806170c27,nadph +fold2_WT_idx001772,test,N[C@H](CC(=O)O)C(=O)O,MANIIPKIAIIGEGVIGCTSALQISKAIPNAKITVLHDKPFKKSCSAGPAGLFRIDYEENTEYGRASFAWFSHLYRTTKGSETGVKLVSGHIQSDNLESLKQQQRAYGDIVYNFRFLDDRERLDIFPEPSKHCIHYTAYASEGNKYVPYLKNLLLEQKIEFKQQEVTSLDAVADAGYDVIVNCAGLYGGKLAGDDDTCYPIRGVILEVDAPWHKHFNYRDFTTFTIPKEHSVVVGSTKQDNRWDLEITDEDRNDILKRYIALHPGMREPKIIKEWSALRPGRKHVRIEAQKRTSVGNSKDYMVVHHYGHGSNGFTLGWGTAIEATKLVKTALGL,seq_87384080e6794cd8,nadph +fold2_MD_idx001774,test,CC(O)=N[C@@H]1[C@@H](O)C[C@](Oc2ccc3c(C)cc(=O)oc3c2)(C(=O)O)O[C@H]1C(O)[C@H](O)CO,MTANPYLRRLPRRRAVSFLLAPALAAATVAGASPAQAIAGAPVPPGGEPLYTEQDLAVNGREGFPNYRIPALTVTPDGDLLASYDGRPTGIDAPGPNSILQRRSTDGGRTWGEQQVVSAGQTTAPIKGFSDPSYLVDRETGTIFNFHVYSQRQGFAGSRPGTDPADPNVLHANVATSTDGGLTWSHRTITADITPDPGWRSRFAASGEGIQLRYGPHAGRLIQQYTIINAAGAFQAVSVYSDDHGRTWRAGEAVGVGMDDNKTVELSDGRVLLNSRDSARSGYRKVAVSTDGGHSYGPVTIDRDLPDPTNNASIIRAFPDAPAGSARAKVLLFSNAASQTSRSQGTIRMSCDDGQTWPVSKVFQPGSMSYSTLTALPDGTYGLLYEPGTGIRYANFNLAWLGGICAPFTIPDVALEPGQQVTVPVAVTNQSGIAVPKPSLQLDASPDWQVQGSVEPLMPGRQAKGQVTITVPAGTTPGRYRVGATLRTSAGNASTTFTVTVGLLDQARMSIADVDSEETAREDGRASNVIDGNPSTFWHTEWSRADAPGYPHRISLDLGGTHTISGLQYTRRQNSANEQVADYEIYTSLNGTTWDGPVASGRFTTSLAPQRAVFPARDARYIRLVALSEQTGHKYAAVAELEVEGQR,seq_dc7f16dfa2d200e2,20alpha-hydroxy-5beta-pregnan-3-one +fold2_WT_idx001780,test,CN[C@H](CC(=O)O)C(=O)O,MLYALLLLFGGVSTVSSLRVAVVGEGVIGLSTATAILDLAEKRNIPAPEIHIFHHKPFEKILSRHIAGLFRIDSGSEIDRKYGYDTFEKLATLWREYGGLSGVQLVSGHILSDSKTKLDSQRESYGSLVYNYRDLAEPELFGPTSLFDLPRNTTTRGIHYTAYTSEGLRFCPFLKKELMTKGVRFTQRRIGNLEELGAEFDVVVNSAGLLGGVLAGDDAGNMKPIRGVLIRVDAPWQKHFLYRDFSTITIPVIDHVYMGTVKQEGAFGPNNVTSADIQDITSRYVALQPSFKRVHMLSSFVGYRPGRKQVRVEKQIRETNGSKKFTVVHNYGHSGNGFTLGYGSAVHAAHIVLDLPLDAYHGLVPEPLPINATISEWVKYLDD,seq_4299f1be6f5ea3d0,nadp+ +fold2_MD_idx001780,test,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,MSAAKLPKSFVWGYATAAYQIEGSPDKDGREPSIWDTFCKAPGKIADGSSGDVATDSYNRWREDVQLLKSYGVKAYRFSLSWSRIIPKGGRSDPVNGAGIKHYRTLIEELVKEGITPFVTLYHWDLPQALDDRYGGWLNKEEAIQDFTNYAKLCFESFGDLVQNWITFNEPWVISVMGYGNGIFAPGHVSNTEPWIVSHHIILAHAHAVKLYRDEFKEKQGGQIGITLDSHWLIPYDDTDASKEATLRAMEFALGRFANPIYKGEYPPRIKKILGDRLPEFTPEEIELVKGSSDFFGLNTYTTHLVQDGGSDELAGFVKTGHTRADGTQLGTQSDMGWLQTYGPGFRWLLNYLWKAYDKPVYVTENGFPVKGENDLPVEQAVDDTDRQAYYRDYTEALLQAVTEDGADVRGYFGWSLLDNFEWAEGYKVRFGVTHVDYETQKRTPKKSAEFLSRWFKEHIEE,seq_89e237cad6b0f047,nadp+ +fold2_WT_idx001782,test,C[C@@H](N)C(=O)O,MKRHYEAVVIGGGIIGSAIAYYLAKENKNTALFESGTMGGRTTSAAAGMLGAHAECEERDAFFDFAMHSQRLYKGLGEELYALSGVDIRQHNGGMFKLAFSEEDVLQLRQMDDLDSVSWYSKEEVLEKEPYASGDIFGASFIQDDVHVEPYFVCKAYVKAAKMLGAEIFEHTPVLHVERDGEALFIKTPSGDVWANHVVVASGVWSGMFFKQLGLNNAFLPVKGECLSVWNDDIPLTKTLYHDHCYIVPRKSGRLVVGATMKPGDWSETPDLGGLESVMKKAKTMLPAIQNMKVDRFWAGLRPGTKDGKPYIGRHPEDSRILFAAGHFRNGILLAPATGALISDLIMNKEVNQDWLHAFRIDRKEAVQI,seq_d0fbd2b1649ac4fa,nadp+ +fold2_WT_idx001788,test,N[C@@H](Cc1cnc[nH]1)C(=O)O,MNVFFMFSLLFLAALGSCADDRNPLAECFQENDYEEFLEIARNGLKATSNPKHVVIVGAGMAGLSAAYVLAGAGHQVTVLEASERPGGRVRTYRNEEAGWYANLGPMRLPEKHRIVREYIRKFDLRLNEFSQENDNAWYFIKNIRKKVGEVKKDPGLLKYPVKPSEAGKSAGQLYEESLGKVVEELKRTNCSYILNKYDTYSTKEYLIKEGDLSPGAVDMIGDLLNEDSGYYVSFIESLKHDDIFAYEKRFDEIVDGMDKLPTAMYRDIQDKVHFNAQVIKIQQNDQKVTVVYETLSKETPSVTADYVIVCTTSRAVRLIKFNPPLLPKKAHALRSVHYRSGTKIFLTCTTKFWEDDGIHGGKSTTDLPSRFIYYPNHNFTNGVGVIIAYGIGDDANFFQALDFKDCADIVFNDLSLIHQLPKKDIQSFCYPSVIQKWSLDKYAMGGITTFTPYQFQHFSDPLTASQGRIYFAGEYTAQAHGWIDSTIKSGLRAARDVNLASENPSGIHLSNDNEL,seq_5d590e3bd8d30824,nadph +fold2_MD_idx001789,test,O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c21,MAFPAGFGWAAATAAYQVEGGWDADGKGPCVWDTFTHQGGERVFKNQTGDVACGSYTLWEEDLKCIKQLGLTHYRFSLSWSRLLPDGTTGFINQKGIDYYNKIIDDLLKNGVTPIVTLYHFDLPQTLEDQGGWLSEAIIESFDKYAQFCFSTFGDRVKQWITINEANVLSVMSYDLGMFPPGIPHFGTGGYQAAHNLIKAHARSWHSYDSLFRKKQKGMVSLSLFAVWLEPADPNSVSDQEAAKRAITFHLDLFAKPIFIDGDYPEVVKSQIASMSQKQGYPSSRLPEFTEEEKKMIKGTADFFAVQYYTTRLIKYQENKKGELGILQDAEIEFFPDPSWKNVDAIYVVPWGVCKLLKYIKDTYNNPVIYITENGFPQSDPAPLDDTQRWEYFRQTFQELFKAIQLDKVNLQVYCAWSLLDNFEWNQGYSSRFGLFHVDFEDPARPRVPYTSAKEYAKIIRNNGLEAHL,seq_3c70380809978a69,nadph +fold2_WT_idx001789,test,CCC[C@H](N)C(=O)O,MNVFFMFSLLFLAALGSCADDRNPLAECFQENDYEEFLEIARNGLKATSNPKHVVIVGAGMAGLSAAYVLAGAGHQVTVLEASERPGGRVRTYRNEEAGWYANLGPMRLPEKHRIVREYIRKFDLRLNEFSQENDNAWYFIKNIRKKVGEVKKDPGLLKYPVKPSEAGKSAGQLYEESLGKVVEELKRTNCSYILNKYDTYSTKEYLIKEGDLSPGAVDMIGDLLNEDSGYYVSFIESLKHDDIFAYEKRFDEIVDGMDKLPTAMYRDIQDKVHFNAQVIKIQQNDQKVTVVYETLSKETPSVTADYVIVCTTSRAVRLIKFNPPLLPKKAHALRSVHYRSGTKIFLTCTTKFWEDDGIHGGKSTTDLPSRFIYYPNHNFTNGVGVIIAYGIGDDANFFQALDFKDCADIVFNDLSLIHQLPKKDIQSFCYPSVIQKWSLDKYAMGGITTFTPYQFQHFSDPLTASQGRIYFAGEYTAQAHGWIDSTIKSGLRAARDVNLASENPSGIHLSNDNEL,seq_5d590e3bd8d30824,nadph +fold2_MD_idx001791,test,O=C1CC(c2ccc(O)c(O)c2)Oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c21,MAFPAGFGWAAATAAYQVEGGWDADGKGPCVWDTFTHQGGERVFKNQTGDVACGSYTLWEEDLKCIKQLGLTHYRFSLSWSRLLPDGTTGFINQKGIDYYNKIIDDLLKNGVTPIVTLYHFDLPQTLEDQGGWLSEAIIESFDKYAQFCFSTFGDRVKQWITINEANVLSVMSYDLGMFPPGIPHFGTGGYQAAHNLIKAHARSWHSYDSLFRKKQKGMVSLSLFAVWLEPADPNSVSDQEAAKRAITFHLDLFAKPIFIDGDYPEVVKSQIASMSQKQGYPSSRLPEFTEEEKKMIKGTADFFAVNYYTTRLIKYQENKKGELGILQDAEIEFFPDPSWKNVDWIYVVPWGVCKLLKYIKDTYNNPVIYITENGFPQSDPAPLDDTQRWEYFRQTFQELFKAIQLDKVNLQVYCAWSLLDNFEWNQGYSSRFGLFHVDFEDPARPRVPYTSAKEYAKIIRNNGLEAHL,seq_1cd1fff3a883ed6f,nadp+ +fold2_WT_idx001812,test,N[C@@H](Cc1ccc(O)cc1)C(=O)O,DDRRSPLEECFQQNDYEEFLEIAKNGLKKTXNPKHVXV,seq_0c519c55a6579e94,nad+ +fold2_MD_idx001815,test,O=[N+]([O-])c1ccccc1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O,MATNLFFNAHHSPVGAFASFTLGFPGKSGGLDLELARPPRQNVFIGVESPHEPGLYHILPFAETAGEDESKRYDIENPDPNPQKPNILIPFAKERIEREFRVATDTWKAGDLTLTIYSPVKAVPDPETASEEELKLALVPAVIVEMTIDNTNGTRTRRAFFGFEGTDPYTSMRRIDDTCPQLRGVGQGRILGIASKDEGVRSALHFSMEDILTATLEENWTFGLGKVGALIADVPAGEKKTYQFAVCFYRGGCVTAGMDASYFYTRFFHNIEEVGLYALEQAEVLKEQAFRSNELIEKEWLSDDQKFMMAHAIRSYYGNTQLLEHEGKPIWVVNEGEYRMMNTFDLTVDQLFFELKMNPWTVKNVLDFYVERYSYEDRVRFPGDETEYPGGISFTHDMGVANTFSRPHYSSYELYGISGCFSHMTHEQLVNWVLCAAVYIEQTKDWAWRDRRLTILEQCLESMVRRDHPDPEKRNGVMGLDSTRTMGGAEITTYGSLDVSLGQARNNLYLAGKCWAAYVALEKLFRDVGKEELAALAREQAEKCAATIVSHVTEDGYIPAVMGEGNDSKIIPAIEGLVFPYFTNCHEALREDGRFGDYIRALRQHLQYVLREGICLFPDGGWKISSTSNNSWLSKIYLCQFIARRILGWEWDEQGKRADAAHVAWLTHPTLSIWSWSDQIIAGEISGSKYYPRGVTSILWLEEGE,seq_2df9ac4deae488d2,3-acetylpyridine-adenine dinucleotide +fold2_MD_idx001821,test,O=[N+]([O-])c1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1,MNIQNPVLKGFNPDPSIVRAGDDYYIATSTFEWFPGVQIHHSKDLVHWHLVAHPLSTTEFLDMKGNPDSGGIWAPDLSYADGKFWLIYTDVKVVDGMWKDCHNYLTTAEDIKGPWSKPILLNGAGFDASLFHDPSGKKYLVNMYWDQRVYHHNFYGIALQEYSVAEEKLIGKPEIIYKGTDIAYTEGPHLYYINDMYYLMTAEGGTTYQHSETIARSKTIHGPYEIQPDYPLLSAWKEVHNPLQKVGHASLVETQNGQWYLAHLTGRPLPAPAGFPSREREQHAFCPLGRETAIQKIEWQDGWPVVVGGQQGSLEVEAPDLPQQEWAPTYEERDDFDKDTLNINFQTLRIPFSEHLGSLTARPGFLRLYGRESLQSKFTQAHIARRWQSFNFDAGTSVEFSPNSFQQMAGLTCYYNTENWSSIHVTWNEEKGRIIDLVTADNGTFSMPLAGAEIPIPDEVKTVHFKVSVRGRIYQYAYSFDGETFHTLPIELPSWKLSDDYVRGGGFFTGAFVGINAIDITGTALPADFDYFTYKELD,seq_5cb1ac8aa765d1fa,oxaloacetate +fold2_WT_idx001826,test,N[C@@H](Cc1ccccc1)C(=O)O,MNVFSIFSLVFLAAFGSCADDRRSALEECFREADYEEFLEIARNGLKKTSNPKHVVVVGAGMAGLSAAYVLAGAGHRVTLLEASDRVGGRVNTYRDEKEGWYVNMGPMRLPERHRIVRTYIAKFGLKLNEFFQENENAWYFIRNIRKRVWEVKKDPGVFKYPVKPSEEGKSASQLYRESLKKVIEELKRTNCSYILDKYDTYSTKEYLIKEGNLSRGAVDMIGDLLNEDSSYYLSFIESLKNDDLFSYEKRFDEISDGFDQLPKSMHQAIAEMVHLNAQVIKIQRDAEKVRVAYQTPAKTLSYVTADYVIVCATSRAVRRISFEPPLPPKKAHALRSIHYKSATKIFLTCTRKFWEADGIHGGKSTTDLPSRFIYYPNHNFTSGVGVIVAYVLADDSDFFQALDIKTSADIVINDLSLIHQLPKNEIQALCYPSLIKKWSLDKYTMGALTSFTPYQFQDYIETVAAPVGRIYFAGEYTATVHGWLDSTIKSGLTAARNVNRASQKPSRIHLINDNQL,seq_9de69bde1a0f7937,nadph +fold2_MD_idx001828,test,OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](OC[C@H]4OC(O)[C@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,MQKHWWHKATVYQIYPKSFMDTNGDGIGDLKGITSKLDYLQKLGVMAIWLSPVYDSPMDDNGYDIANYEAITDIFGNMADMDNLLTQAKMRGIKIIMDLVVNHTSDEHAWFIEAREHPDSSERDYYIWCDQPNDLESIFGGSAWQYDDKSDQYYLHFFSKKQPDLNWENANLRQKIYDMMNFWIDKGIGGFRMDVIDMIGKIPAQHIVSNGPKLHAYLKEMNAASFGQHDLLTVGETAGATPEIAKQYSNPVNHELSMVFQFEHIGLQHKPEAPKWDYVKELNVPALKTIFNKWQTELELGQGWNSLFWNNHDLPRVLSIWGNTGKYREKSAKALAILLHLMRGTPYIYQGEEIGMTNYPFKDLNELDDIESLNYAKEAFTNGKSMETIMDSIRMIGRDNARTPMQWDASQNAGFSTADKTWLPVNPNYKDINVQAALKNSNSIFYTYQQLIQLRKENDWLVDADFELLPTADKVFAYLRKVREERYLIVVNVSDQEEVLEIDVDKQETLISNTNESAALANHKLQPWDAFCIKIN,seq_0a0b11017d3ab32c,nadh +fold2_WT_idx001829,test,COc1ccc(CCN)cc1,KFALFSVLTLLSFHAVFSFTPLHTQHPLDPITKEEFLAVQTIVQNKYPISNNKLAFHYIGVDDPEKDLVLKYETSPTLISIPRKIFVVAIINSQTHEILIDLTIKSIVSDNIHNGYGFPVLSAAEQFLAIDLPLKYPPFIASVNKRGLNISEIVCSSFTMGWFGEEKNSRTVRVDCFMKESTVNIYVRPITGITIVADLDLMKIVEYHDRDTEAVPTAENTEYQVSKQSPPFGPKQHSLTSHQPQGPGFQINGTSVSWANWKFHIGFDVRAGIVISLASIYDLEKHKSRRVLYKGYISELFVPYQDPTEEFYFKTFFDSGEFGFGLSTVSLIPNRDCPPHAQFIDTYIHSADGTPIFLENAICVFEQYGNIMWRHTETGIPNESIEESRTEVDLAIRTVVTVGNYDNVLDWEFKTSGWMKPSIALSGILEIKGTNIKHKDEIKEEIHGKLVSANSIGIYHDHFYIYYLDFDIDGTQNSFEKTSLKTVRIVDGGSKRKSYWTTETQTAKTESDAKITIGLAPAELVVVNPNIKTAVGNEVGYRLIPAIPAHPLLTEDDYPQIRGAFTNYNVWVTPYNRTEKWAGGLYVDHSRGDDTLAVWTKKNREIVNKDIVMWHVVGIHHVPAQEDFPIMPLLSTSFELRPTNFFERNPVLKTLPPRDFTWPGCSN,seq_9a2295e8985f0799,nadh +fold2_WT_idx001836,test,O=O,MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL,seq_090f564f2904021a,nad+ +fold2_WT_idx001851,test,N[C@H](CO)C(=O)O,MRVVVIGAGVIGLSTALCIHERYHSVLQPLDIKVYADRFTPLTTTDVAAGLWQPYLSDPNNPQEADWSQQTFDYLLSHVHSPNAENLGLFLISGYNLFHEAIPDPSWKDTVLGFRKLTPRELDMFPDYGYGWFHTSLILEGKNYLQWLTERLTERGVKFFQRKVESFEEVAREGADVIVNCTGVWAGALQRDPLLQPGRGQIMKVDAPWMKHFILTHDPERGIYNSPYIIPGTQTVTLGGIFQLGNWSELNNIQDHNTIWEGCCRLEPTLKNARIIGERTGFRPVRPQIRLEREQLRTGPSNTEVIHNYGHGGYGLTIHWGCALEAAKLFGRILEEKKLSRMPPSHL,seq_24d648ffae60e5c1,l-arabinose +fold2_WT_idx001855,test,NCCc1c[nH]c2ccc(O)cc12,MTDLEKPNLAGHMFDVGLIGGGISGLAAAKLLSEYKINVLVLEARDRVGGRTYTVRNEHVKWVDVGGAYVGPTQNRILRLSKELGIETYKVNVNERLVQYVKGKTYPFRGAFPPVWNPLAYLDYNNLWRTMDEMGKEIPVDAPWQARHAQEWDKMTMKDLIDKICWTKTAREFAYLFVNINVTSEPHEVSALWFLWYVRQCGGTARIFSVTNGGQERKFVGGSGQVSEQIMGLLGDKVKLSSPVTYIDQTDDNIIVETLNHEHYECKYVISAIPPILTAKIHFKPELPPERNQLIQRLPMGAVIKCMVYYKEAFWKKKDYCGCMIIEDEEAPIAITLDDTKPDGSLPAIMGFILARKADRQAKLHKDIRKRKICELYAKVLGSQEALYPVHYEEKNWCEEQYSGGCYTAYFPPGIMTQYGRVIRQPVGRIYFAGTETATQWSGYMEGAVEAGERAAREVLNALGKVAKKDIWVEEPESKDVPAIEITHTFLERNLPSVPGLLKITGVSTSVALLCFVLYKIKKLPC,seq_751f4d82eb03a606,l-arabinose +fold2_MD_idx001861,test,N[C@@H](CCS)C(=O)O,MSDKLPYKVADIGLAAWGRKALDIAENEMPGLMRMRERYSASKPLKGARIAGCLHMTVETAVLIETLVTLGAEVQWSSCNIFSTQDHAAAAIAKAGIPVYAWKGETDEEYLWCIEQTLYFKDGPLNMILDDGGDLTNLIHTKYPQLLPGIRGISEETTTGVHNLYKMMANGILKVPAINVNDSVTKSKFDNLYGCRESLIDGIKRATDVMIAGKVAVVAGYGDVGKGCAQALRGFGARVIITEIDPINALQAAMEGYEVTTMDEACQEGNIFVTTTGCIDIILGRHFEQMKDDAIVCNIGHFDVEIDVKWLNENAVEKVNIKPQVDRYRLKNGRRIILLAEGRLVNLGCAMGHPSFVMSNSFTNQVMAQIELWTHPDKYPVGVHFLPKKLDEAVAEAHLGKLNVKLTKLTEKQAQYLGMSSDGPFKPDHYRY,seq_de8b3da9fa3c5006,d-talose +fold2_WT_idx001861,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MTALSPIPVFDAADTAALLAYPALLATLGQAVADYAAGEIVSPERLVVPLQAGGVMLSMPSSARDLATHKLVNVCPGNGARGLPTILGQVTAYDASTGEMRFALDGPTVTGRRTAAVTALGIQALHGAAPRDILLIGTGKQAANHAEALAAIFPEARLHVRGTSADSAAAFCAAHRAQAPRLVPLDGDAIPDAIDVVVTLTTSRTPVYREAAREGRLVVGVGAFTADAAEIDANTVRASRLVVDDPAGARHEAGDLIVAQVDWQHVASLADVLGGTFDRSGPLLFKSVGCAAWDLAACRTARDALAARRAG,seq_c3119e9fab5c2616,d-talose +fold2_WT_idx001862,test,O=C(O)[C@@H]1CCCN1,MTALSPIPVFDAADTAALLAYPALLATLGQAVADYAAGEIVSPERLVVPLQAGGVMLSMPSSARDLATHKLVNVCPGNGARGLPTILGQVTAYDASTGEMRFALDGPTVTGRRTAAVTALGIQALHGAAPRDILLIGTGKQAANHAEALAAIFPEARLHVRGTSADSAAAFCAAHRAQAPRLVPLDGDAIPDAIDVVVTLTTSRTPVYREAAREGRLVVGVGAFTADAAEIDANTVRASRLVVDDPAGARHEAGDLIVAQVDWQHVASLADVLGGTFDRSGPLLFKSVGCAAWDLAACRTARDALAARRAG,seq_c3119e9fab5c2616,d-xylose +fold2_MD_idx001863,test,CSCCC(N)C(O)=NCC(O)=NC(CCSC)C(O)=NC(CCSC)C(=O)O,MAISIKTPEDIEKMRVAGRLAAEVLEMIEPYVKPGVSTGELDRICNDYIVNEQHAVSACLGYHGYPKSVCISINEVVCHGIPDDAKLLKDGDIVNIDVTVIKDGFHGDTSKMFIVGKPTIMGERLCRITQESLYLALRMVKPGINLREIGAAIQKFVEAEGFSVVREYCGHGIGRGFAEEPQVLHYDSRETNVVLKPGMTFTIEPMVNAGKKEIRTMKDGWTVKTKDRSLSAQYEHTIVVTDNGCEILTLRKDDTIPAIISHDE,seq_004f5fce2b844089,nad+ +fold2_MD_idx001876,test,CC(O)=Nc1ccc([N+](=O)[O-])cc1,MRHGDISSSNDTVGVAVVNYKMPRLHTAAEVLDNARKIAEMIVGMKQGLPGMDLVVFPEYSLQGIMYDPAEMMETAVAIPGEETEIFSRACRKANVWGVFSLIGERHEEHPRKAPYNTLVLIDNNGEIVQKYRKIIPWCPIEGWYPGGQTYVSEGPKGMKISLIICDDGNYPEIWRDCAMKGAELIVRCQGYMYPAKDQQVMMAKAMAWANNCYVAVANAAGFDGVYSYFGHSAIIGFDGRTLGECGEEEMGIQYAQLSLSQIRDARANDQSQNHLFKILHRGYSGLQASGDGDRGLAECPFEFYRTWVTDAEKARENVERLTRSTTGVAQCPVGRLPYEGLEKEA,seq_698c7e6b0eb651ff,fumarate +fold2_MD_idx001880,test,CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O,MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGDCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGCMLKDNQATSIGDISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP,seq_a330741267f193f2,fumarate +fold2_MD_idx001886,test,O=C([O-])C1=C(C[n+]2ccccc2)CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12,MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGDCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGCMLRDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP,seq_ecf3a2cac003a717,nad+ +fold2_WT_idx001892,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MSEMDAVNKIRELRDAFGSFMTGVTVVTTCKDDGTPLGFTANSFASVSLDPALLLVSIAKTSSNYHNFADASHFAINILAEEQKDVSNIFARPSDDRFAQLVWAKSEYQNPLIDGVSAWFDCTTYQVVDAGDHAILIGKVENFTSAGFAGLGYYRGAYFTPAKSSTDVISSMKVMMMALIGHENKILLEQTADHKWALPHLMVEKDGAEKALEKIFATYQPEASPSFIYSVYDDVTTQQQYIAFLCNTPVPTAHKGQFVDLNDLEKLTFTDSALQSMLMRYRKENYLKTYGVYYGNHTSGTVRQIVKEGV,seq_68f669a654f795bd,nad+ +fold2_MD_idx001894,test,Cc1onc(-c2ccccc2Cl)c1C(O)=N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O,MKFRHALSSAFVLLGCIAASAHAKTICTAIADAGTGKLLVQDGDCGRRASPASTFKIAISLMGYDAGFLRNEHDPVLPYRDSYIAWGGEAWKQPTDPTRWLKYSVVWYSQQVAHHLGAQRFAQYAKAFGYGNADVSGDPGQNNGLDRAWIGSSLQISPLEQLEFLGKMLNRKLPVSPTAVDMTERIVESTTLADGTVVHGKTGVSYPLLADGTRDWARGSGWFVGWIVRGKQTLVFARLTQDERKQPVSAGIRTREAFLRDLPRLLAAR,seq_4b825f1d34a96bf3,mn2+ +fold2_WT_idx001894,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MKIISAEQVHQNLNFEELIPLLKQSFSRPFSMPQRQVYSLAPEQSENHDAFALLPSWNEEVIGNKAFTYFPDNAKKHDLPGLFSKIMLFKRQTGEPLALVDGTSVTYWRTAAISALASQLLSRKNSQHLMLFGTGNLASYLVKAHLTVRDIKQVTLWGRNAKKVSKLIADFSILYPAVTFKTSVDVNAEVASADIICCATGAKTPLFDGNSVSAGCHIDCLGNHMTDARECDTTTILRARVFVDSLTNTLNEAGELLIPMAEDAFNKDEIVGELADMCKTPSMLRQSSDEITLFKSVGTAISDLVAAHSVVEKLAD,seq_73706a378b3b18fa,mn2+ +fold2_WT_idx001902,test,O=C([O-])C1=NCCC1,MSDTTTLTIEALFQRVESIFLRAGLNAVQSGALARVITAGERDACKSHGIYRIEGALRTVKAAKVKPDAIPEVAEDDGTAIVKVNAMGGFANPAFELGLPALAERAKRLGLAALVINDCTHFSALWPEVEGLTSNGLAGLVMCPSYSTVAPTGGTKPLLGTNPFAFGWPRKDTSPYVFDFATSVAARGEIELHRRARKSLPEGWAVDADGNPTTDPEAALAGAMLPFGGHKGSAIGTMIELLAGIMIGDLTSPEVLDYLGTTTLAPFHGELIVAFSPEAFAKGRPGDPFQRAEVLFEAIIGQGARLPSGRRFAARAKSESEGITLTAAEMAGLDRLLEKGLDAVS,seq_b3dd38d469968f3a,(s)-2-acetolactate +fold2_MD_idx001908,test,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,MELPNIMHPVAKLSTALAAALMLSGCMPGEIRPTIGQQMETGDQRFGDLVFRQLAPNVWQHTSYLDMPGFGAVASNGLIVRDGGRVLVVDTAWTDDQTAQILNWIKQEINLPVALAVVTHAHQDKMGGMDALHAAGIATYANALSNQLAPQEGMVAAQHSLTFAANGWVEPATAPNFGPLKVFYPGPGHTSDNITVGIDGTDIAFGGCFIKDSKAKSLGNLGDADTEHYAASARAFGAAFPKASMIVMSHSAPDSRAAITHTARMADKLR,seq_4edb0b08905f5bb8,nad+ +fold2_MD_idx001911,test,CC1(C)S[C@@H]2[C@H](N=C(O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,MELPNIMHPVAKLSTALAAALMLSGCMPGEIRPTIGQQMETGDQRFGDLVFRQLAPNVWQHTSYLDMPGFGAVASNGLIVRDGGRVLVVDTAWTDDQTAQILNWIKQEINLPVALAVVTHAHQDKMGGMDALHAAGIATYANALSNQLAPQEGMVAAQHSLTFAANGWVEPATAPNFGPLKVFYPGPGHTSDNITVGIDGTDIAFGGCFIKDSKAKSLGNLGDADTEHYAASARAFGAAFPKASMIVMSHSAPDSRAAITHTARMADKLR,seq_4edb0b08905f5bb8,nadp+ +fold2_WT_idx001914,test,O=C([O-])C1=NCCC1,MKIISAEQVHQNLNFEELIPLLKQSFSRPFSMPQRQVYSLAPEQSENHDAFALLPSWNEEVIGNKAFTYFPDNAKKHDLPGLFSKIMLFKRQTGEPLALVDGTSVTYWRTAAISALASQLLSRKNSQHLMLFGTGNLASYLVKAHLTVRDIKQVTLWGRNAKKVSKLIADFSILYPAVTFKTSVDVNAEVASADIICCATGAKTPLFDGNSVSAGCHIDCLGNHMTDARECDTTTILRARVFVDSLTNTLNEAGELLIPMAEDAFNKDEIVGELADMCKTPSMLRQSSDEITLFKSVGTAISDLVAAHSVVEKLAD,seq_73706a378b3b18fa,"(r,r)-butane-2,3-diol" +fold2_WT_idx001923,test,N[C@@H](CCCCN[C@@H](CCC(=O)O)C(=O)O)C(=O)O,MAAVTLHLRAETKPLEARAALTPTTVKKLIAKGFKIYVEDSPQSTFNINEYRQAGAIIVPAGSWKTAPRDRIIIGLKEMPETDTFPLVHEHIQFAHCYKDQAGWQNVLMRFIKGHGTLYDLEFLENDQGRRVAAFGFYAGFAGAALGVRDWAFKQTHSDDEDLPAVSPYPNEKALVKDVTKDYKEALATGARKPTVLIIGALGRCGSGAIDLLHKVGIPDANILKWDIKETSRGGPFDEIPQADIFINCIYLSKPIAPFTNMEKLNNPNRRLRTVVDVSADTTNPHNPIPIYTVATVFNKPTVLVPTTAGPKLSVISIDHLPSLLPREASEFFSHDLLPSLELLPQRKTAPVWVRAKKLFDRHCARVKRSSRL,seq_27827d20d57e10f3,nadp+ +fold2_WT_idx001924,test,NCCCC[C@H](N)C(=O)O,MAAVTLHLRAETKPLEARAALTPTTVKKLIAKGFKIYVEDSPQSTFNINEYRQAGAIIVPAGSWKTAPRDRIIIGLKEMPETDTFPLVHEHIQFAHCYKDQAGWQNVLMRFIKGHGTLYDLEFLENDQGRRVAAFGFYAGFAGAALGVRDWAFKQTHSDDEDLPAVSPYPNEKALVKDVTKDYKEALATGARKPTVLIIGALGRCGSGAIDLLHKVGIPDANILKWDIKETSRGGPFDEIPQADIFINCIYLSKPIAPFTNMEKLNNPNRRLRTVVDVSADTTNPHNPIPIYTVATVFNKPTVLVPTTAGPKLSVISIDHLPSLLPREASEFFSHDLLPSLELLPQRKTAPVWVRAKKLFDRHCARVKRSSRL,seq_27827d20d57e10f3,nadp+ +fold2_MD_idx001932,test,N=C(N)NCCC[C@H](N)C(=O)O,MSTEKTKLGVHSEAGKLRKVMVCSPGLAHQRLTPSNCDELLFDDVIWVNQAKRDHFDFVTKMRERGIDVLEMHNLLTETIQNPEALKWILDRKITADSVGLGLTSELRSWLESLEPRKLAEYLIGGVAADDLPASEGANILKMYREYLGHSSFLLPPLPNTQFTRDTTCWIYGGVTLNPMYWPARRQETLLTTAIYKFHPEFANAEFEIWYGDPDKDHGSSTLDGGDVMPIGNGVVLIGMGERSSRQAIGQVAQSLFAKGAAERVIVAGLPKSRAAMHLDTVFSFCDRDLVTVFPEVVKEIVPFSLRPDPSSPYGMNIRREEKTFLEVVAESLGLKKLRVVETGGNSFAAEREQWDDGNNVVCLEPGVVVGYDRNTYTNTLLRKAGVEVITISASELGRGRGGGHCMTCPIVRDPIDY,seq_a34e5ae584a29eb1,nadp+ +fold2_MD_idx001933,test,N=C(N)NCCC[C@H](N)C(=O)O,MSTEKTKLGVHSEAGKLRKVMVCSPGLAHQRLTPSNCDELLFDDVIWVNQAKRDHFDFVTKMRERGIDVLEMHNLLTETIQNPEALKWILDRKITADSVGLGLTSELRSWLESLEPRKLAEYLIGGVAADDLPASEGANILKMYREYLGHSSFLLPPLPNTQFTRDTTCWIYGGVTLNPMYWPAARQETLLTTAIYKFHPEFANAEFEIWYGDPDKDHGSSTLEGGDVMPIGNGVVLIGMGERSSRQAIGQVAQSLFAKGAAERVIVAGLPKSRAAMHLDTVFSFCDRDLVTVFPEVVKEIVPFSLRPDPSSPYGMNIRREEKTFLEVVAESLGLKKLRVVETGGNSFAAEREQWDDGNNVVCLEPGVVVGYDRNTYTNTLLRKAGVEVITISASELGRGRGGGHCMTCPIVRDPIDY,seq_9450d7a51053d1c8,nadp+ +fold2_MD_idx001937,test,N=C(N)NCCC[C@H](N)C(=O)O,MSTEKTKLGVHSEAGKLRKVMVCSPGLAHQRLTPSNCDELLFDDVIWVNQAKRDHFDFVTKMRERGIDVLEMHNLLTETIQNPEALKWILDRKITADSVGLGLTSELRSWLESLEPRKLAEYLIGGVAADDLPASEGANILKMYREYLGHSSFLLPPLPATQFTRDTTCWIYGGVTLNPMYWPARRQETLLTTAIYKFHPEFANAEFEIWYGDPDKDHGSSTLEGGDVMPIGNGVVLIGMGERSSRQAIGQVAQSLFAKGAAERVIVAGLPKSRAAMHLDTVFSFCDRDLVTVFPEVVKEIVPFSLRPDPSSPYGMNIRREEKTFLEVVAESLGLKKLRVVETGGNSFAAEREQWDDGNNVVCLEPGVVVGYDRNTYTNTLLRKAGVEVITISASELGRGRGGGHCMTCPIVRDPIDY,seq_9addacf293c73d73,nadp+ +fold2_MD_idx001941,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,MAQTPAFNKPKVELHVHLDGAIKPETILYFGKKRGIALPADTVEELRNIIGMDKPLSLPGFLAKFDYYMPVIAGCREAIKRIAYEFVEMKAKEGVVYVEVRYSPHLLANSKVDPMPWNQTEGDVTPDDVVDLVNQGLQEGEQAFGIKVRSILCCMRHQPSWSLEVLELCKKYNQKTVVAMDLAGDETIEGSSLFPGHVEAYEGAVKNGIHRTVHAGQVGSPEVVREAVDILKTERVGHGYHTIEDEALYNRLLKENMHFEVCPWSSYLTGAWDPKTTHAVVRFKNDKANYSLNTDDPLIFKSTLDTDYQMTKKDMGFTEEEFKRLNINAAKSSFLPEEEKKELLERLYREYQ,seq_3015e5cf4a824b5c,nadp+ +fold2_WT_idx001944,test,C=Cc1c(C)c2cc3[n-]c(cc4nc(cc5nc(cc1[n-]2)C(C)=C5CCC(C)=O)C(CCC(C)=O)=C4C)c(C)c3C=C.[Fe+5],MAMANLARRKGYAVVLSSRSSLCLTRWRGFASGSDENDVVVIGGGPGGYVAAIKAAQLGLKTTCIEKRGTLGGTCLNVGCIPSKALLHSSHMYHEAKHAFANHGVKFSSVEVDLPAMMAQKDKAVSNLTKGIEGLFKKNKVNYVKGYGKLVSPSEVSVDTTEGGNTVVKGKHIIIATGSDVKSLPGITIDEKKVVSSTGALALTEIPKRLIVIGAGYIGLEMGSVWGRLGSEITVVEFASEIVPTMDAEVRKQFQRSLEKQGMKFKLKTKVVGVDTSGDGVKLTLEPAAGGDQTTLEADVVLVSAGRTPFTAELGLDKIGVETDKIGRILVNERFATNVSGVYAIGDVIPGPMLAHKAEEDGVACVEYIAGKVGHVDYDKVPGVVYTMPEVASVGKTEEQVKELGVEYRVGKFPFLANSRAKAIDNAEGLVKILAEKETDKILGVHIMAPNAGELIHEAAIALQYDASSEDIARVCHAHPTMSEAVKEAAMATYDKPIHI,seq_25d035f3fe5c857e,nadp+ +fold2_MD_idx001948,test,CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MNCKNMDTSYEIINYLTKDELDIDLSQMDKKERYKIWKRLPKCELHCHLDVCFSVDFFLNVIRKYNIQPNMSDEEIIDYYLFSKPGKSLDEFVEKALRLTDIYIDYTVVEDLAKHAVFNKYKEGVVLMEFRYSPSFMSFKHNLDKDLIHEAIVKGLNEAVALLEYKIQVGLLCTGDGGLSHERMKEAAEFCIKHKKDFVGYDHAGHEVDLKPFKDIFDNIREEGISLSVHAGEDVSIPNLNSLYTAINLLHVKRIGHGIRVSESQELIDLVKEKDILLEVCPISNVLLNNVKSMDTHPIRMLYDAGVKVSVNSDDPGMFLTNITDNYEELYTHLNFTLADFMKMNLWAVQKSFVDPDIKNKIISKYF,seq_8d124b6f9d474dcd,nadp+ +fold2_WT_idx001952,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MVGRRALIVLAHSERTSFNYAMKEAAAAALKKKGWEVVESDLYAMNFNPIISRKDITGKLKDPANFQYPAESVLAYKEGHLSPDIVAEQKKLEAADLVIFQFPLQWFGVPAILKGWFERVFIGEFAYTYAAMYDKGPFRSKKAVLSITTGGSGSMYSLQGIHGDMNVILWPIQSGILHFCGFQVLEPQLTYSIGHTPADARIQILEGWKKRLENIWDETPLYFAPSSLFDLNFQAGFLMKKEVQDEEKNKKFGLSVGHHLGKSIPTDNQIKARK,seq_153c50b6d9811921,nadp+ +fold2_WT_idx001954,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MVTRIVILGGGPAGYEAALVAATSHPETTQVTVIDCDGIGGAAVLDDCVPSKTFIASTGLRTELRRAPHLGFHIDFDDAKISLPQIHARVKTLAAAQSADITAQLLSMGVQVIAGRGELIDSTPGLARHRIKATAADGSTSEHEADVVLVATGASPRILPSAQPDGERILTWRQLYDLDALPDHLIVVGSGVTGAEFVDAYTELGVPVTVVASQDHVLPYEDADAALVLEESFAERGVRLFKNARAASVTRTGAGVLVTMTDGRTVEGSHALMTIGSVPNTSGLGLERVGIQLGRGNYLTVDRVSRTLATGIYAAGDCTGLLPLASVAAMQGRIAMYHALGEGVSPIRLRTVAATVFTRPEIAAVGVPQSVIDAGSVAARTIMLPLRTNARAKMSEMRHGFVKIFCRRSTGVVIGGVVVAPIASELILPIAVAVQNRITVNELAQTLAVYPSLSGSITEAARRLMAHDDLDCTAAQDAAEQLALVPHHLPTSN,seq_2ef4cbf1f7b5eb14,nadp+ +fold2_MD_idx001959,test,[Mg+2],MGRVYYGGVERTYLYRGRILNLALEGRYEIVEHKPAVAVIALREGRMLFVRQMRPAVGLAPLEIPAGLIEPGEDPLEAARRELAEQTGLSGDLTYLFSYFVSPGFTDEKTHVFLAENLKEVEAHPDEDEAIEVVWMRPEEALERHQRGEVEFSATGLVGVLYYHAFLRGR,seq_e67c85b03df25612,nadp+ +fold2_WT_idx001969,test,Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C,MEATLPVLDAKTAALKRRSIRRYRKDPVPEGLLREILEAALRAPSAWNLQPWRIVVVRDPATKRALREAAFGQAHVEEAPVVLVLYADLEDALAHLDEVIHPGVQGERREAQKQAIQRAFAAMGQEARKAWASGQSYILLGYLLLLLEAYGLGSVPMLGFDPERVKAILGLPSHAAIPALVALGYPAEEGYPSHRLPLERVVLWR,seq_57f7978053ed1e73,nadp+ +fold2_MD_idx001969,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)C=O)[C@@H](O)[C@H]1O,MGRVYYGGVERTYLYRGRILNLALEGRYEIVEAKPAVAVIALREGRMLFVRQMRPAVGLAPLEIPAGLIEPGEDPLEAARRELAEETGLSGDLTYLFSYFVSPGFTDEKTHVFLAENLKEVEAHPDEDEAIEVVWMRPEEALERHQRGEVEFSATGLVGVLYYHAFLRGR,seq_d373f2a10526d63c,nadp+ +fold2_WT_idx001973,test,CN(C)c1ccc(N=Nc2ccccc2C(=O)O)cc1,MNMLVINGTPRKHGRTRIAASYISALYHTDLIDLSEFILPIFNGEAEQSELLQVQELKQRVTKADAIVLISPEYHSGMSGALKNALDYLSSEQFKYKPVALLAVAGGGKGGINALNNMRTVMRGVYANVIPKQLVLDPVHIDIENAAVTENIKVSIKELVEELSMFAKAGNPGV,seq_1c583fef6278f28b,l-malate +fold2_MD_idx001977,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)C=O)[C@@H](O)[C@H]1O,MGRVYYGGVERTYLYRGRILNLALEGRYEIVEHKPAVAVIALREGRMLFVRQMRPAVGLAPLEIPAGLIQPGEDPLEAARRELAEETGLSGDLTYLFSYFVSPGFTDEKTHVFLAENLKEVEAHPDEDEAIEVVWMRPEEALERHQRGEVEFSATGLVGVLYYHAFLRGR,seq_12b71b927e66be05,l-malate +fold2_WT_idx001981,test,Oc1nc(O)c2nc(O)[nH]c2n1,MFTMDDLNQMDTQTLTDTLGSIFEHSSWIAERSAALRPFSSLSDLHRKMTGIVKAADRETQLDLIKKHPRLGTKKTMSDDSVREQQNAGLGKLEQQEYEEFLMLNEHYYDRFGFPFILAVKGKTKQDIHQALLARLESERETEFQQALIEIYRIARFRLADIITEKGETQMKRTMSYGKGNVFAYRTYLKPLTGVKQIPESSFAGRDNTVVGVDVTCEIGGEAFLPSFTDGDNTLVVATDSMKNFIQRHLASYEGTTTEGFLHYVAHRFLDTYSHMDTITLTGEDIPFEAMPAYEEKELSTSRLVFRRSRNERSRSVLKAERSGNTITITEQYSEIMDLQLVKVSGNSFVGFIRDEYTTLPEDGNRPLFVYLNISWQYENTNDSYASDPARYVAAEQVRDLASTVFHELETPSIQNLIYHIGCRILARFPQLTDVSFQSQNHTWDTVVEEIPGSKGKVYTEPRPPYGFQHFTVTREDAEKEKQKAAEKCRSLKA,seq_7f5ea160e88834fd,l-malate +fold2_WT_idx001986,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSTEIKTQVVVLGAGPAGYSAAFRCADLGLETVIVERYNTLGGVCLNVGCIPSKALLHVAKVIEEAKALAEHGIVFGEPKTDIDKIRTWKEKVINQLTGGLAGMAKGRKVKVVNGLGKFTGANTLEVEGENGKTVINFDNAIIAAGSRPIQLPFIPHEDPRIWDSTDALELKEVPERLLVMGGGIIGLEMGTVYHALGSQIDVVEMFDQVIPAADKDIVKVFTKRISKKFNLMLETKVTAVEAKEDGIYVTMEGKKAPAEPQRYDAVLVAIGRVPNGKNLDAGKAGVEVDDRGFIRVDKQLRTNVPHIFAIGDIVGQPMLAHKGVHEGHVAAEVIAGKKHYFDPKVIPSIAYTEPEVAWVGLTEKEAKEKGISYETATFPWAASGRAIASDCADGMTKLIFDKESHRVIGGAIVGTNGGELLGEIGLAIEMGCDAEDIALTIHAHPTLHESVGLAAEVFEGSITDLPNPKAKKK,seq_a1cda1c43cc9054f,l-malate +fold2_MD_idx001999,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MAELSEQVQNLSINDNNENGYVPPHLRGKPRSARNNSSNYNNNNGGYNGGRGGGSFFSNNRRGGYGNGGFFGGNNGGSRSNGRSGGRWIDGKHVPAPRNEKAEIAIFGVPEDPNFQSSGINFDNYDDIPVDASGKDVPEPITEFTSPPLDGLLLENIKLARFTKPTPVQKYSVPIVANGRDLMACAQTGSGKTGGFLFPVLSESFKTGPSPQPESQGSFYQRKAYPTAVIMAPTRELATQIFDEAKKFTYRSWVKACVVYGGSPIGNQLREIERGCDLLVATPGRLNDLLERGKISLANVKYLVLDEADRMLDMGFEPQIRHIVEDCDMTPVGERQTLMFSATFPADIQHLARDFLSDYIFLSVGRVGSTSENITQKVLYVENQDKKSALLDLLSASTDGLTLIFVETKRMADQLTDFLIMQNFRATAIHGDRTQSERERALAAFRSGAATLLVATDVAARGLDIPNVTHVINYDLPSDVDDYVHRIGRTGRAGNTGLATAFFNSENSNIVKGLHEILTEANQEVPSFLKDAMMSAPGSRSNSRRGGFGRNNNRDYRKAGGASAGGWGSSRSRDNSFRGGSGWGSDSKSSGWGNSGGSNNSSWW,seq_67d2db893c06d3dc,l-malate +fold2_WT_idx001999,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,VNVGCVPKKVMWNTAVHSEFIHDHVDYGFQNCKSKFNWHVIKEKRDAYVSRLNNIYQNNLTKSHIEVIHGYATFRDGPQPTAEVNGKKFTAPHILIATGGVPTVPHENQIPGASLGITSDGFFQLEDLPSRSVIVGAGYIAVEIAGILSALGSKTSLMIRHDKVLRSFDSLISSNCTEELENAGGVEVLTVKKFSQVKEVKKTSSGLELHVVTALPGRKPTVTTIPDVDCLLWAIGRDPNSKGLNLNKLGIQTDDKGHILVDEFQNTNVKGVYAVGDVCGKALLTPVAIAAGRKLAHRLFEGKEDSRLDYDNIPTVVFSHPPIGTVGLTEDEAVHKYGKDNVKIYSTAFTPMYHAVTTRKTKCVMKMVCANKEEKVVGIHMQGIGCDEMLQGFAVAVKMGATKADFDNRVAIHPTSSEELVTLR,seq_cdec6a13a9b51285,l-malate +fold2_WT_idx002002,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MPVDDCWLYFPASRGRTFVQTVWVAPTCPNCCWFPGFLPPVPRPPHVPRVLLRGPRGAVLPASRPSKTLPSSSQTPCPTDPCICPPPSTPDSRQEKNTQSELPNKKGQLQKLPTMNGSKDPPGSYDFDLIIIGGGSGGLAAAKEAAKFDKKVLVLDFVTPTPLGTRWGLGGTCVNVGCIPKKLMHQAALLGQALKDSRNYGWKVEDTVKHDWEKMTESVQSHIGSLNWGYRVALREKKVVYENAYGRFIGPHRIVATNNKGKEKIYSAERFLIATGERPRYLGIPGDKEYCISSDDLFSLPYCPGKTLVVGASYVALECAGFLAGIGLDVTVMVRSILLRGFDQDMANKIGEHMEEHGIKFIRQFVPTKIEQIEAGTPGRLRVTAQSTNSEETIEGEFNTVLLAVGRDSCTRTIGLETVGVKINEKTGKIPVTDEEQTNVPYIYAIGDILEGKLELTPVAIQAGRLLAQRLYGGSNVKCDYDNVPTTVFTPLEYGCCGLSEEKAVEKFGEENIEVYHSFFWPLEWTVPSRDNNKCYAKIICNLKDDERVVGFHVLGPNAGEVTQGFAAALKCGLTKQQLDSTIGIHPVCAEIFTTLSVTKRSGGDILQSGCUG,seq_826b698fa1e66c2d,l-malate +fold2_MD_idx002003,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MAELSEQVQNLSINDNNENGYVPPHLRGKPRSARNNSSNYNNNNGGYNGGRGGGSFFSNNRRGGYGNGGFFGGNNGGSRSNGRSGGRWIDGKHVPAPRNEKAEIAIFGVPEDPNFQSSGINFDNYDDIPVDASGKDVPEPITEFTSPPLDGLLLENIKLARFTKPTPVAKYSVPIVANGRDLMACAQTGSGKTGGFLFPVLSESFKTGPSPQPESQGSFYQRKAYPTAVIMAPTRELATQIFDEAKKFTYRSWVKACVVYGGSPIGNQLREIERGCDLLVATPGRLNDLLERGKISLANVKYLVLDEADRMLDMGFEPQIRHIVEDCDMTPVGERQTLMFSATFPADIQHLARDFLSDYIFLSVGRVGSTSENITQKVLYVENQDKKSALLDLLSASTDGLTLIFVETKRMADQLTDFLIMQNFRATAIHGDRTQSERERALAAFRSGAATLLVATAVAARGLDIPNVTHVINYDLPSDVDDYVHRIGRTGRAGNTGLATAFFNSENSNIVKGLHEILTEANQEVPSFLKDAMMSAPGSRSNSRRGGFGRNNNRDYRKAGGASAGGWGSSRSRDNSFRGGSGWGSDSKSSGWGNSGGSNNSSWW,seq_45f3facd46e70bfb,l-malate +fold2_MD_idx002004,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MATPSNKRSRDSESTEEPVVDEKSTSKQNNAAPEGEQTTCVEKFEELKLSQPTLKAIEKMGFTTMTSVQARTIPPLLAGRDVLGAAKTGSGKTLAFLIPAIELLHSLKFKPRNGTGIIVITPTRELALQIFGVARELMEFHSQTFGIVIGGANRRQEAEKLMKGVNMLIATPGRLLDHLQNTKGFVFKNLKALIIDEADRILEIGFEDEMRQIIKILPNEDRQSMLFSATQTTKVEDLARISLRPGPLFINVVPETDNSTADGLEQGYVVCDSDKRFLLLFSFLKRNQKKKIIVFLSSCNSVKYYAELLNYIDLPVLELHGKQKQQKRTNTFFEFCNAERGILICTDVAARGLDIPAVDWIIQFDPPDDPRDYIERVGRTARGTKGKGKSLMFLTPNELGFLRYLKASKVPLNEYEFPENKIANVQSQLEKLIKSNYYLHQTAKDGYRSYLQAYASHSLKTVYQIDKLDLAKVAKSYGFPVPPKVNITIGASGKTPNTKRRKTHK,seq_78df5c8a71945fd1,l-malate +fold2_WT_idx002007,test,O=S([O-])[O-],MLLLHRAVVLRLQQACRLKSIPSRICIQACSTNDSFQPQRPSLTFSGDNSSTQGWRVMGTLLGLGAVLAYQDHRCRAAQESTHIYTKEEVSSHTSPETGIWVTLGSEVFDVTEFVDLHPGGPSKLMLAAGGPLEPFWALYAVHNQSHVRELLAQYKIGELNPEDKVAPTVETSDPYADDPVRHPALKVNSQRPFNAEPPPELLTENYITPNPIFFTRNHLPVPNLDPDTYRLHVVGAPGGQSLSLSLDDLHNFPRYEITVTLQCAGNRRSEMTQVKEVKGLEWRTGAISTARWAGARLCDVLAQAGHQLCETEAHVCFEGLDSDPTGTAYGASIPLARAMDPEAEVLLAYEMNGQPLPRDHGFPVRVVVPGVVGARHVKWLGRVSVQPEESYSHWQRRDYKGFSPSVDWETVDFDSAPSIQELPVQSAITEPRDGETVESGEVTIKGYAWSGGGRAVIRVDVSLDGGLTWQVAKLDGEEQRPRKAWAWRLWQLKAPVPAGQKELNIVCKAVDDGYNVQPDTVAPIWNLRGVLSNAWHRVHVYVSP,seq_40d6309cab4cf37a,l-malate +fold2_WT_idx002027,test,CN(C)CCOP(=O)(O)O,MSSLSIPRQSLYYVNKVTEGRSVSNVQVVSPCQKQGQTYVTAFTPLTSNVQVHTSLEQLSTIRNADVLIFNNALSQIITNADLLTDFLKNATNATAIGGTVIIREDLKDCSDKRQVARLTDYFDVFRTTDSDGNNTGLDLYTVDQVEHSNYVEQNFLDFIFVFRKKVFAPTTDATITFRDFLDKTQYTNTGIDAYEWMFGVNFISPGGYDENLKIIKRFGDFKPGQTMLDIGVGIGGGARQVADEFGVHVHGIDLSSNMLAIALERLHEEKDSRVKYSITDALVYQFEDNSFDYVFSRDCIQHIPDTEKLFSRIYKALKPGGKVLITMYGKGYGEQSDKFKTYVAQRAYFLKNLKEIADIANKTGFVNVQTENMTPRFKEILLEERGHLEQNEAEFMSKFTQRERDSLISGWTDKLGYIEKDNHNWNFFLAQKPFPK,seq_7551c13d080aab3a,l-malate +fold2_MD_idx002029,test,Cc1ncc(COP(=O)(O)O)c(C=O)c1O,MAGQTIIVSGLNPAAILQSTIGGGASPTAAAAENGTRKVIPLSRDALQDFMLSIITQKLQDEKQPFYVLDLGEVVSLMDQWKSSLPNIRPFYAVKANPEPSFLSILSAMGSNFDCASRAEIEYVLALGISPDRIVFANPCKPESDIIFAAKVGVNLTTYDSEDEVYKIRKHHPKSELLPRIKPMFDGNARCPMGPKYGALPEEVEPLLRAAQAARLTVSGVSFHIGSGDADSNAYLGAIAAAKEVFETAAKLGMSKMTVLDVGGGFTSGHQFTTAAVAVKSALKQHFDDEPELTIIAEPGRFFAETAFTLATTVIGKRVRGELREYWINDGLYGSMNCVLYDHATVNATPLAVLSNRTNVTCGGSKTFPTTVFGPTCDALDTVLRDYQLPELQVNDWLVFPNMGAYTKAAGSNFNGFNTSTIVTHLAYTYPS,seq_072f486f5416a8e2,mg2+ +fold2_WT_idx002030,test,COc1ccc(CC2NCCc3cc(OC)c(O)cc32)cc1O,MAVEGKQVAPKKAIIVELLKKLELGLVPDDEIKKLIRIQLGRRLQWGCKSTYEEQIAQLVNLTHSLRQMKIATEVETLDDQMYEVPIDFLKIMNGSNLKGSCCYFKNDSTTLDEAEIAMLELYCERAQIKDGHSVLDLGCGQGALTLYVAQKYKNSRVTAVTNSVSQKEFIEEESRKRNLSNVEVLLADITTHKMPDTYDRILVVELFEHMKNYELLLRKIKEWMAKDGLLFVEHICHKTFAYHYEPIDEDDWFTEYVFPAGTMIIPSASFFLYFQDDVSVVNHWTLSGKHFSRTNEEWLKRLDANVELIKPMFVTITGQCRQEAMKLINYWRGFCLSGMEMFGYNNGEEWMASHVLFKKK,seq_d8ba9968e12c8e6c,mg2+ +fold2_MD_idx002035,test,O=C([O-])C(=O)[O-],MKKQNDIPQPIRGDKGATVKIPRNIERDRQNPDMLVPPETDHGTVSNMKFSFSDTHNRLEKGGYAREVTVRELPISENLASVNMRLKPGAIKELHWHKEAEWAYMIYGSARVTIVDEKGRSFIDDVGEGDLWYFPSGLPHSIQALEEGAEFLLVFDDGSFSENSTFQLTDWLAHTPKEVIAANFGVTKEEISNLPGKEKYIFENQLPGSLKDDIVEGPNGEVPYPFTYRLLEQEPIESEGGKVYIADSTNFKVSKTIASALVTVEPGAMRELHWHPNTHEWQYYISGKARMTVFASDGHARTFNYQAGDVGYVPFAMGHYVENIGDEPLVFLEIFKDDHYADVSLNQWLAMLPETFVQAHLDLGKDFTDVLSKEKHPVVKKKCSK,seq_39f71c8e4e807929,nadp+ +fold2_WT_idx002040,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MKIDILDKGFVELVDVMGNDLSAVRAARVSFDMGLKDEERDRHLIEYLMKHGHETPFEHIVFTFHVKAPIFVARQWFRHRIASYNELSGRYSKLSYEFYIPSPERLEGYKTTIPPERVTEKISEIVDKAYRTYLELIESGVPREVARIVLPLNLYTRFFWTVNARSLMNFLNLRADSHAQWEIQQYALAIARIFKEKCPWTFEAFLKYAYKGDILKEVQV,seq_81741c43778417fa,co2 +fold2_WT_idx002048,test,[SH-],MAEEQQNSSYSIGGNILPTPEEAATFQPQVVAEGGWDKCWEDGVTPWDQGRATPLILHLLDSSALPLGRTLVPGCGGGHDVVAMASPERFVVGLDISDKALNKANETYGSSPKAEYFSFVKEDVFTWRPNELFDLIFDYVFFCAIEPEMRPAWGKSMHELLKPDGELITLMYPMTDHEGGAPYKVALSSYEDVLVPVGFKAVSVEENPDSIPTRKGKEKLARWKKIN,seq_1690c5d27672c6d9,nadp+ +fold2_WT_idx002049,test,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MAEEQQNSSYSIGGNILPTPEEAATFQPQVVAEGGWDKCWEDGVTPWDQGRATPLILHLLDSSALPLGRTLVPGCGGGHDVVAMASPERFVVGLDISDKALNKANETYGSSPKAEYFSFVKEDVFTWRPNELFDLIFDYVFFCAIEPEMRPAWGKSMHELLKPDGELITLMYPMTDHEGGAPYKVALSSYEDVLVPVGFKAVSVEENPDSIPTRKGKEKLARWKKIN,seq_1690c5d27672c6d9,nadp+ +fold2_MD_idx002050,test,C=C(OP(=O)(O)O)C(=O)O,MNEQYSALRSNVSMLGKVLGETIKDALGEHILERVETIRKLSKSSRAGNDANRQELLTTLQNLSNDELLPVARAFSQFLNLANTAEQYHSISPKGEAASNPEVIARTLRKLKNQPELSEDTIKKAVESLSLELVLTAHPTEITRRTLIHKMVEVNACLKQLDNKDIADYEHNQLMRRLRQLIAQSWHTDEIRKLRPSPVDEAKWGFAVVENSLWQGVPNYLRELNEQLEENLGYKLPVEFVPVRFTSWMGGDRDGNPNVTADITRHVLLLSRWKATDLFLKDIQVLVSELSMVEATPELLALVGEEGAAEPYRYLMKNLRSRLMATQAWLEARLKGEELPKPEGLLTQNEELWEPLYACYQSLQACGMGIIANGDLLDTLRRVKCFGVPLVRIDIRQESTRHTEALGELTRYLGIGDYESWSEADKQAFLIRELNSKRPLLPRNWQPSAETREVLDTCQVIAEAPQGSIAAYVISMAKTPSDVLAVHLLLKEAGIGFAMPVAPLFETLDDLNNANDVMTQLLNIDWYRGLIQGKQMVMIGYSDSAKDAGVMAASWAQYQAQDALIKTCEKAGIELTLFHGRGGSIGRGGAPAHAALLSQPPGSLKGGLRVTEQGEMIRFKYGLPEITVSSLSLYTGAILEANLLPPPEPKESWRRIMDELSVISCDVYRGYVRENKDFVPYFRSATPEQELGKLPLGSRPAKGGPTGGVESLRAIPWIFAWTQNRLMLPAWLGAGTALQKVVEDGKQSELEAMCRDWPFFSTRLGMLEMVFAKADLWLAEYYDQRLVDKALWPLGKELRNLQEEDIKVVLAIANDSHLMADLPWIAESIQLRNIYTDPLNVLQAELLHRSRQAEKEGQEPDPRVEQALMVTIAGIAAGMRNTG,seq_33dcc91d006ed244,nadp+ +fold2_MD_idx002053,test,O=C=O,MSMKTLPKERRFEVFSYLPPLSDRQIAAQIEYMIEQGFHPLIEFNEHSNPEEFYWTMWKLPLFDCKSPQQVLDEVRECRSEYGDCYIRVAGFDNIKQCQTVSFIVHRPGRY,seq_d03066f219ce8afc,d-ribulose +fold2_WT_idx002054,test,NCCC(O)=N[C@@H](Cc1cnc[nH]1)C(=O)O,MQRRRRPPPPTSRLPEGCGGGGGGSEEVEVQFSAGRWGSAAAVSAAAAAATRSTEEEEERLEREHFWKIINAFRYYGTSMHERVNRTERQFRSLPANQQKLLPQFLLHLDKIRKCIDHNQEILLTIVNDCIHMFENKEYGEDGNGKIMPASTFDMDKLKSTLKQFVRDWSETGKAERDACYQPIIKEILKNFPKERWDPSKVNILVPGAGLGRLAWEIAMLGYACQGNEWSFFMLFSSNFVLNRCSEINKYKLYPWIHQFSNNRRSADQIRPIFFPDVDPHSLPPGSNFSMTAGDFQEIYSECNTWDCIATCFFIDTAHNVIDYIDTIWKILKPGGIWINLGPLLYHFENLANELSIELSYEDIKNVVLQYGFKVEVEKESVLSTYTVNDLSMMKYYYECVLFVVRKPQ,seq_d0e600bf663369db,nadph +fold2_MD_idx002063,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSPSKMNATVGSTSEVEQKIRQELALSDEVTTIRRNAPAAVLYEDGLKENKTVISSSGALIAYSGVKTGRSPKDKRIVEEPTSKDEIWWGPVNKPCSERTWSINRERAADYLRTRDHIYIVDAFAGWDPKYRIKVRVVCARAYHALFMTNMLIRPTEEELAHFGEPDFTVWNAGQFPANLHTQDMSSKSTIEINFKAMEMIILGTEYAGEMKKGIFTVMFYLMPVHHNVLTLHSSANQGIQNGDVTLFFGLSGTGKTTLSADPHRLLIGDDEHCWSDHGVFNIEGGCYAKCINLSAEKEPEIFDAIKFGSVLENVIYDEKSHVVDYDDSSITENTRCAYPIDYIPSAKIPCLADSHPKNIILLTCDASGVLPPVSKLTPEQVMYHFISGYTSKMAGTEQGVTEPEPTFSSCFGQPFLALHPIRYATMLATKMSQHKANAYLINTGWTGSSYVSGGKRCPLKYARAILDSIHDGSLANETYETLPIFNLQVPTKVNGVPAELLNPAKNWSQGESKYRGAVTNLANLFVQNFKIYQDRATPDVLAAGPQFE,seq_07ead5e6f8f76f1e,nadph +fold2_WT_idx002066,test,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MDVRQVLHMKGGAGENSYAMNSFIQRQVISITKPITEAAITALYSGDTVTTRLAIADLGCSSGPNALFAVTELIKTVEELRKKMGRENSPEYQIFLNDLPGNDFNAIFRSLPIENDVDGVCFINGVPGSFYGRLFPRNTLHFIHSSYSLMWLSQVPIGIESNKGNIYMANTCPQSVLNAYYKQFQEDHALFLRCRAQEVVPGGRMVLTILGRRSEDRASTECCLIWQLLAMALNQMVSEGLIEEEKMDKFNIPQYTPSPTEVEAEILKEGSFLIDHIEASEIYWSSCTKDGDGGGSVEEEGYNVARCMRAVAEPLLLDHFGEAIIEDVFHRYKLLIIERMSKEKTKFINVIVSLIRKSD,seq_a3fd0bdef58fce26,nad+ +fold2_WT_idx002073,test,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,METKQTKKEAVANLIKRIEHGEVSDEEIRGMMKIQVQKRLKWGYKPTHEQQLAQLVTFAQSLKGMEMAEEVDTLDAELYEIPLPFLHIMCGKTLKFSPGYFKDESTTLDESEVYMMDLYCERAQIKDGQSILDLGCGHGSLTLHVAQKYRGCKVTGITNSVSQKEFIMDQCKKLDLSNVEIILEDVTKFETEITYDRIFAVALIEHMKNYELFLKKVSTWIAQYGLLFVEHHCHKVFAYQYEPLDEDDWYTEYIFPSGTLVMSSSSILLYFQEDVSVVNHWTLSGKHPSLGFKQWLKRLDDNIDEVKEIFESFYGSKEKAMKFITYWRVFCIAHSQMYSTNNGEEWMLSQVLFKKK,seq_03df11c3873705ae,isocitrate +fold2_MD_idx002074,test,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)C(=O)O,MSNDDNVELTDGFHVLIDALKMNDIDTMYGVVGIPITNLARMWQDDGQRFYSFRHEQHAGYAASIAGYIEGKPGVCLTVSAPGFLNGVTSLAHATTNCFPMILLSGSSEREIVDLQQGDAEEMDQMNVARPHCKASFRINSIKDIPIGIARAVRTAVSGRPGGVYVDLPAKLFGQTISVEEANKLLFKPIDPAPAQIPAEDAIARAADLIKNAKRPVIMLGKGAAYAQCDDEIRALVEETGIPFLPMGMAKGLLPDNHPQSAAATRAFALAQCDVCVLIGARLNWLMQHGKGKTWGDELKKYVQIDIQANEMDSNQPIAAPVVGDIKSAVSLLRKALKGAPKADAEWTGALKAKVDGNKAKLAGKMTAETPSGMMNYSNSLGVVRDFMLANPDISLVNEGANALDNTRMIVDMLKPRKRLDSGTWGVMGIGMGYCVAAAAVTGKPVIAVEGDSAFGFSGMELETICRYNLPVTVIIMNNGGIYKGNEADPQPGVISCTRLTRGRYDMMMEAFGGKGYVANTPAELKAALEEAVASGKPCLINAMIDPDAGVESGRIKSLNVVSKVGKK,seq_bbc93566bb089289,isocitrate +fold2_WT_idx002085,test,N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21,MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV,seq_b0522ec60e385702,isocitrate +fold2_MD_idx002086,test,O=C([O-])[C@@H](O)C(=O)[C@H](O)[C@@H](O)COP(=O)([O-])[O-],MSLPMLQVALDNQTMDSAYETTRLIAEEVDIIEVGTILCVGEGVRAVRDLKALYPHKIVLADAKIADAGKILSRMCFEANADWVTVICCADINTAKGALDVAKEFNGDVQIQLTGYWTWEQAQQWRDAGIGQVVYARSRDAQAAGVAWGEADITAIKRLSDMGFKVTVTGGLALEDLPLFKGIPIHVFIAGRSIRDAASPVEAARQFKRSIAELWG,seq_232bea9c976348a9,isocitrate +fold2_MD_idx002091,test,C[C@H](O)[C@@H](O)[C@@H](O)C(=O)COP(=O)(O)O,MERNKLARQIIDTCLEMTRLGLNQGTAGNVSVRYQDGMLITPTGIPYEKLTESHIVFIDGNGKHEEGKLPSSEWRFHMAAYQSRPDANAVVHNHAVHCTAVSILNRSIPAIHFMIAAAGGNSIPCAPYATFGTRELSEHVALALKNRKATLLQHHGLIACEVNLEKALWLAHEVEVLAQLYLTTLAITDPVPVLSDEEIAVVLEKFKTYGLRIEE,seq_95a0fb2906c59f64,isocitrate +fold2_MD_idx002095,test,O=CC[C@H](O)[C@H](O)CO,MTDLKASSLRALKLMDLTTLNDDDTDEKVIALCHQAKTPVGNTAAICIYPRFIPIARKTLKEQGTPEIRIATVTNFPHGNDDIDIALAETRAAIAYGADEVDVVFPYRALMAGNEQVGFDLVKACKEACAAANVLLKVIIETGELKDEALIRKASEISIKAGADFIKTSTGKVAVNATPESARIMMEVIRDMGVEKTVGFKPAGGVETAEDAQKYLAIADELFGADWADARHYRFGASSLLASLLKALGHGDGKSASSY,seq_d2e89c75d973846a,isocitrate +fold2_MD_idx002101,test,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)C[C@@](C)(O)CC(=O)O,MAAMRKALPRRLVGLASLRAVSTSSMGTLPKRVKIVEVGPREGLQNEKNIVSTPVKIKLIDMLSEAGLSVIETTSFVSPKWVPQMGDHTEVLKGIQKFPGINYPVLTPNLKGFEAAVAAGAKEVVIFGAASELFTKKNINCSIEESFQRFDAILKAAQSANISVRGYVSCALGCPYEGKISPAKVAEVTKKFYSMGCYEISLGDTIGVGTPGIMKDMLSAVMQEVPLAALAVHCHDTYGQALANTLMALQMGVSVVDSSVAGLGGCPYAQGASGNLATEDLVYMLEGLGIHTGVNLQKLLEAGNFICQALNRKTSSKVAQATCKL,seq_d9e657f15e58eb20,isocitrate +fold2_MD_idx002119,test,CCCCCCC/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MGSPLRFDGRVVLVTGAGAGLGRAYALAFAERGALVVVNDLGGDFKGVGKGSLAADKVVEEIRRRGGKAVANYDSVEEGEKVVKTALDAFGRIDVVVNNAGILRDRSFARISDEDWDIIHRVHLRGSFQVTRAAWEHMKKQKYGRIIMTSSASGIYGNFGQANYSAAKLGLLGLANSLAIEGRKSNIHCNTIAPNAGSRMTQTVMPEDLVEALKPEYVAPLVLWLCHESCEENGGLFEVGAGWIGKLRWERTLGAIVRQKNHPMTPEAVKANWKKICDFENASKPQSIQESTGSIIEVLSKIDSEGGVSANHTSRATSTATSGFAGAIGQKLPPFSYAYTELEAIMYALGVGASIKDPKDLKFIYAGSSDFSCLPTFGVIIGQKSMMGGGLAEIPGLSINFAKVLHGEQYLELYKPLPRAGKLKCEAVVADVLDKGSGVVIIMDVYSYSEKELICHNQFSLFLVGSGGFGGKRTSDKVKVAVAIPNRPPDAVLTDTTSLNQAALYRLSGDWNPLHIDPNFASLAGFDKPILHGLCTFGFSARRVLQQFADNDVSRFKAIKARFAKPVYPGQTLQTEMWKEGNRIHFQTKVQETGDIVISNAYVDLAPTSGTSAKTPSEGGKLQSTFVFEEIGRRLKDIGPEVVKKVNAVFEWHITKGGNIGAKWTIDLKSGSGKVYQGPAKGAADTTIILSDEDFMEVVLGKLDPQKAFFSGRLKARGNIMLSQKLQMILKDYAKL,seq_d26c4b08f5dc7e08,mn2+ +fold2_WT_idx002131,test,N=C(O)OP(=O)(O)O,MNSVFQGRSLLAEKDFSRAELEYLVDFSIHLKELKKKGIPHHYLEGKNIALLFEKTSTRTRSAFTTAAIDLGAHPEYLGANDIQLGKKESVEDTAIVLGSMFDGIEFRGFSQEVVEDLAKYSGVPVWNGLTDQWHPTQMIADFMTVKENFGRLEGITLVYVGDGRNNMANSLLVTGAILGVNVRICAPKELFPSDEVVNYAKEFAKESGAELMITDDVAKGVKGANVLYTDVWVSMGEEDKFEERVNLLKPYQINMAMLEKTENMDGDLIVLHCLPAFHDTKTQYGEMVAEKFGITEMEITDEVFRSKYGRQFEEAENRMHSIKAIMAATLGNLFIPRV,seq_699a0f21fe61c05b,mn2+ +fold2_MD_idx002135,test,O=P(O)(O)OC[C@@H](O)[C@@H](O)c1c[nH]c2ccccc12,MERYESLFAQLKERKEGAFVPFVTLGDPGIEQSLKIIDTLIEAGADALELGIPFSDPLADGQTIQNATLRAFAAGVTPAQCFEMLALIRQKHPTIPIGLLMYANLVFNKGIDEFYAQCEKVGVDSVLVADVPVEESAPFRQAALRHNVAPIFICPPNADDDLLRQIASYGRGYTYLLSRAGVTGAENRAALPLNHLVAKLKEYNAAPPLQGFGISAPDQVKAAIDAGAAGAISGSAIVKIIEQHINEPEKMLAALKVFVQPMKAATRS,seq_37978ae30655a46d,mn2+ +fold2_MD_idx002141,test,O=P(O)(O)OC[C@@H](O)[C@@H](O)c1c[nH]c2ccccc12,MERYESLFAQLKERKEGAFVPFVTLGDPGIEQSLKIIDTLIEAGADALELGIPFSDPLADGPTIQNATLRAFAAGVTPAQCFEMLALIRQKHPTIPIGLLMHANLVFNKGIDEFYAQCEKVGVDSVLVADVPVEESAPFRQAALRHNVAPIFICPPNADDDLLRQIASYGRGYTYLLSRAGVTGAENRAALPLNHLVAKLKEYNAAPPLQGFGISAPDQVKAAIDAGAAGAISGSAIVKIIEQHINEPEKMLAALKVFVQPMKAATRS,seq_20185970f9d6b61f,nadp+ +fold2_MD_idx002144,test,O=P(O)(O)OC[C@@H](O)[C@@H](O)c1c[nH]c2ccccc12,MERYESLFAQLKERKEGAFVPFVTLGDPGIEQSLKIIDTLIEAGADALELGIPFSDPLADGPTIQNATLRAFAAGVTSAQCFEMLALIRQKHPTIPIGLLMYANLVFNKGIDEFYAQCEKVGVDSVLVADVPVEESAPFRQAALRHNVAPIFICPPNADDDLLRQIASYGRGYTYLLSRAGVTGAENRAALPLNHLVAKLKEYNAAPPLQGFGISAPDQVKAAIDAGAAGAISGSAIVKIIEQHINEPEKMLAALKVFVQPMKAATRS,seq_199beb5e762eb474,isocitrate +fold2_WT_idx002149,test,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MTERPRDCRPVVRRARTSDVPAIKQLVDTYAGKILLEKNLVTLYEAVQEFWVAEHPDLYGKVVGCGALHVLWSDLGEIRTVAVDPAMTGHGIGHAIVDRLLQVARDLQLQRVFVLTFETEFFARHGFTEIEGTPVTAEVFDEMCRSYDIGVAEFLDLSYVKPNILGNSRMLLVL,seq_8accff3d26718399,isocitrate +fold2_MD_idx002158,test,N[C@@H](CO)C(=O)O,MERYEPLFAQLKERKEGAFVPFVTLGDPGIEQSLKIIDTLIEAGADALELGIPFSDPLADGPTIQNATLRAFAAGVTPAQCFEMLALIRQKHPTIPIGLLMYANLVFNKGIDEFYAQCEKVGVDSVLVADVPVEESAPFRQAALRHNVAPIFICPPNADDDLLRQIASYGRGYTYLLSRAGVTGAENRAALPLNHLVAKLKEYNAAPPLQGFGISAPDQVKAAIDAGAAGAISGSAIVKIIEQHINEPEKMLAALKVFVQPMKAATRS,seq_2ec7e7286cf39112,isocitrate +fold2_MD_idx002161,test,O=P(O)(O)OC[C@@H](O)[C@@H](O)c1c[nH]c2ccccc12,MERYESLFAQLKERKEGAFVPFVTLGDPGIEQSLKIIDTLIEAGANALELGIPFSDPLADGPTIQNATLRAFAAGVTPAQCFEMLALIRQKHPTIPIGLLMYANLVFNKGIDEFYAQCEKVGVDSVLVADVPVEESAPFRQAALRHNVAPIFICPPNADDDLLRQIASYGRGYTYLLSRAGVTGAENRAALPLNHLVAKLKEYNAAPPLQGFGISAPDQVKAAIDAGAAGAISGSAIVKIIEQHINEPEKMLAALKVFVQPMKAATRS,seq_4261cc8a82d3dd4a,isocitrate +fold2_WT_idx002167,test,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)/C=C/c1ccccc1,MAHDQSLSFEVCRRKPELIRPAKQTPHEFKKLSDVEDQEGLRFQIPVIQFYKHNNESMQERDPVQVIREGIARALVYYYPFAGRLREVDGRKLVVECTGEGVMFIEADADVTLEQFGDALQPPFPCFDQLLFDVPGSGGILDSPLLLIQVTRLKCGSFIFALRLNHTMADAAGIVLFMKAVGEMARGAATPSTLPVWDRHILNARVPPQVTFNHREYEEVKGTIFTPFDDLAHRSFFFGSTEISAMRKQIPPHLRSCSTTIEVLTACLWRCRTLAIKPNPDEEVRMICIVNARSKFNPPLPDGYYGNAFAIPAAVTTAGKLCNNPLGFALELIRKAKREVTEEYMHSVADLMVATGRPHFTVVNTYLVSDVTRAGFGEVDFGWGEAVYGGPAKGGVGVIPGVTSFYIPLRNRQGEKGIVLPICLPSAAMEIFAEALNNTLNGKEIEIAKHFTQSSL,seq_acb2bc45c1f7318d,isocitrate +fold2_WT_idx002172,test,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccccc1O,MAPSVKDQVEPQHAKILAIGTANPPNVYYQEDYPDFLFRVTKNEHRTDLREKFDRICEKSRTRKRYLYLTEEILKANPCIYTYGAPSLDVRQDMLNPEVPKLGQEAALKAIKEWGQPISKITHLIFCTASCVDMPGADFQLVKLLGLNPSVTRTMIYEAGCYAGATVLRLAKDFAENNEGARVLVVCAEITTVFFHGLTDTHLDILVGQALFADGASAVIVGANPEPEIESPLFEIVACRQTIIPNSEHGVVANIREMGFNYYLSGEVPKFVGGNVVDFLTKTFEKVDGKNKDWNSLFFSVHPGGPAIVDQVEEQLGLKEGKLRATRHVLSEYGNMGAPSVHFILDEMRKKSIEEGKATTGEGLEWGVVIGIGPGLTVETAVLRSEFITC,seq_596b712484222b3c,isocitrate +fold2_MD_idx002177,test,O=C([O-])[C@@H](O)[C@H](O)C(=O)[O-],MSVRIVDVREITKPISSPIRNAYIDFTKMTTSLVAVVTDVVREGKRVVGYGFNSNGRYGQGGLIRERFASRILEADPKKLLNEAGDNLDPDKVWAAMMINEKPGGHGERSVAVGTIDMAVWDAVAKIAGKPLFRLLAERHGVKANPRVFVYAAGGYYYPGKGLSMLRGEMRGYLDRGYNVVKMRIGGAPIEEDRMRIEAVLEEIGKDAQLAVDANGRFNLETGIAYAKMLRDYPLFWYEEVGDPLDYALQAALAEFYPGPMATGENLFSHQDARNLLRYGGMRPDRDWLQFDCALSYGLCEYQRTLEVLKTHGWSPSRCIPHGGHQMSLNIAAGLGLGGNESYPDLFQPYGGFPDGVRVENGHITMPDLPGIGFEGKSDLYKEMKALAE,seq_3c8395c27a5eb5de,(r)-2-hydroxyglutarate +fold2_WT_idx002178,test,CC(C(=O)O)C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MVFEENSDEVRVITLDHPNKHNPFSRTLETSVKDALARANADDSVRAVVVYGGAERSFSAGGDFNEVKQLSRSEDIEEWIDRVIDLYQAVLNVNKPTIAAVDGYAIGMGFQFALMFDQRLMASTANFVMPELKHGIGCSVGAAILGFTHGFSTMQEIIYQCQSLDAPRCVDYRLVNQVVESSALLDAAITQAHVMASYPASAFINTKRAVNKPFIHLLEQTRDASKAVHKAAFQARDAQGHFKNVLGKKY,seq_142fe40c5fa8e400,2-oxoglutarate +fold2_MD_idx002184,test,O=C(O)C1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O,MRLQPLFVSLALAAPCALLPTASLSAAPAAAARQADTAPVLVTAAQWQQMASEGRRYPWFAKEQARTEATLKKMMKAGIDVPVPRDKGGGRTHEQHKRNYQALLAAGTLYRLTGDRAYVDYARDMLLQYAQLYPTLGPHPEGRGQIPGRVFWQVLNDSVWLVNAIQGYDAIRDALSAEDRNTIESKVFRPMAEFLVSEPKNYDQIHNFATWAVAATGMTGYVLRDQELVEKSLRGSQKDDKFGFLRQIDLLFSPDGYYEEGPYYQRYALAPFLLFANAIERNEPQRKIFARRDGVLLKAVDVLVQSSYGGLFFPINDAILDKGIDTEELVAGIGIAYARTGDDRLLSVAEQQKRLLLSPEGLQVAQALAANKAKPFDYHPMLLRDGPDGDRGGLAILRMNGERGQALVQKDTMQGMGHGHFDKLNWLFYDNGNPVVTDYGAARFLNVEAKRGGIYLAENRSWAKQTVAHNTLVVDEQSHFNGNWKRGEAHAPQVRFFQADADTQIASATMRDAYPGVAFTRTQALLRHPDLGLPVVLDLLQVHGDKAARYDLPLHFNGHIVTTGFEAEHFPSQRPVLGKDNGYQHLWLDARSKPGSEPRSLAWLLDGRFYTYRFGSSAPAQALLVESGANDPEFNLRREPALLQRVDGQKDVTFFSVLEPHGEYNGTAEYVHGADSRIREIVRTRGSDAEVIELRLASGARIALGVADNSATTSEHSVTVDGHVYRWNGSHARLDRSKGDGK,seq_646cb28fd65c949d,2-oxoglutarate +fold2_MD_idx002185,test,N=c1nc(O)c2c([nH]1)NCC([C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)=N2,MSTEGGGRRCQAQVSRRIAFSASHRLYSKFLSDEENLKLFGKCNNPNGHGHNYKVVVTVHGEIDPATGMVMNLADLKKYMEEAIMQPLDHKNLDMDVPYFADVVSTTENVAVYIWDNLQKVLPVGVLYKVKVYETDNNIVVYKGE,seq_e0cacef084b2ea6b,2-oxoglutarate +fold2_WT_idx002187,test,N=C(O)c1cccnc1,MARTKQTARKSTGGKAPRKQLASKAARKSAPVSTGIKKPHRYRPGTVALREIRKFQKSTDLLIRKLPFQRLVREIAQEYKTDLRFQSQAVLALQEAAEAYLVGLFEDTNLCAIHAKRVTIMPKDIQLARRIRGERS,seq_1ec2dcdbf15962ce,isocitrate +fold2_MD_idx002188,test,O=C([O-])COP(=O)([O-])[O-],MELTTRTLPARKHIALVAHDHCKQMLMSWVERHQPLLEQHVLYATGTTGNLISRATGMNVNAMLSGPMGGNQQVGALISEGKIDVLIFFWDPLNAVPHDPDVKALLRLATVWNIPVATNVATADFIIQSPHFNDAVDILIPDYQRYLADRLK,seq_3a5816ced924577f,nadp+ +fold2_MD_idx002198,test,CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O,MATSTETISSLAQPFVHLENPINSPLVKETIRPRNDTTITPPPTQWSYLCHPRVKEVQDEVDGYFLENWKFPSFKAVRTFLDAKFSEVTCLYFPLALDDRIHFACRLLTVLFLIDDVLEHMSFADGEAYNNRLIPISRGDVLPDRTKPEEFILYDLWESMRAHDAELANEVLEPTFVFMRAQTDRARLSIHELGHYLEYREKDVGKALLSALMRFSMGLRLSADELQDMKALEANCAKQLSVVNDIYSYDKDEEASRTGHKEGAFLCSAVKVLAEESKLGIPATKRVLWSMTREWETVHDEIVAEKIASPDGCSEAAKAYMKGLEYQMSGNEQWSKTTRRYN,seq_8963872566a2f6c3,mg2+ +fold2_MD_idx002204,test,N[C@@H](CO)C(=O)O,MDGPVAEHAKQEPFHVVTPLLESWALSQVAGMPVFLKCENVQPSGSFKIRGIGHFCQEMAKKGCRHLVCSSGGNAGIAAAYAARKLGIPATIVLPESTSLQVVQRLQGEGAEVQLTGKVWDEANLRAQELAKRDGWENVPPFDHPLIWKGHASLVQELKAVLRTPPGALVLSVGGGGLLAGVVAGLLEVGWQHVPIIAMETHGAHCFNAAITAGKLVTLPDITSVAKSLGAKTVAARALECMQVCKIHSEVVEDTEAVSAVQQLLDDERMLVEPACGAALAAIYSGLLRRLQAEGCLPPSLTSVVVIVCGGNNINSRELQALKTHLGQV,seq_d31a9b844d35bdc3,nadph +fold2_MD_idx002213,test,C[C@@H](O)[C@H](N)C(=O)O,MDGPVAEHAKQEPFHVVTPLLESWALSQVAGMPVFLKCENVQPSGSFKIRGIGHFCQEMAKKGCRHLVCSSAGNAGIAAAYAARKLGIPATIVLPESTSLQVVQRLQGEGAEVQLTGKVWDEANLRAQELAKRDGWENVPPFDHPLIWKGHASLVQELKAVLRTPPGALVLAVGGGGLLAGVVAGLLEVGWQHVPIIAMETHGAHCFNAAITAGKLVTLPDITSVAKALGAKTVAARALECMQVCKIHSEVVEDTEAVSAVQQLLDDERMLVEPACGAALAAIYSGLLRRLQAEGCLPPSLTSVVVIVCGGNNINSRELQALKTHLGQV,seq_a4acbce4266ba1f0,nadp+ +fold2_WT_idx002221,test,CC(=O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MSTPSIVIASARTAVGSFNGAFANTPAHELGATVISAVLERAGVAAGEVNEVILGQVLPAGEGQNPARQAAMKAGVPQEATAWGMNQLCGSGLRAVALGMQQIATGDASIIVAGGMESMSMAPHCAHLAGGVKMGDFKMIDTMIKDGLTDAFYGYHMGTTAENVAKQWQLSRDEQDAFAVASQNKAEAAQKDGRFKDEIVPFIVKGRKGDITVDADEYIRHGATLDSMAKLRPAFDKEGTVTAGNASGLNDGAAAALLMSEAEASRRGIQPLGRIVSWATVGVDPKVMGTGPIPASRKALERAGWKIGDLDLVEANEAFAAQACAVNKDLGWDPSIVNVNGGAIAIGHPIGASGARILNTLLFEMKRRGARKGLATLCIGGGMGVAMCIESL,seq_6232bda086b41c32,nadp+ +fold2_MD_idx002226,test,N=C(NCCC[C@H](N)C(=O)O)N[C@@H](CC(=O)O)C(=O)O,MASEARGDKLWGGRFSGSTDPIMEKLNSSIAYNQRLSEVDIQGSMAYAKALEKAGILTKTELEKILSGLEKISEEWSKGVFVVKQSDEDIHTANERRLKELIGDIAGKLHTGRSRNDQVVTDLKLFMKNSLSIISTHLLQLIKTLVERAAIEIDVILPGYTHLQKAQPIRWSQFLLSHAVALTRDSERLGEVKKRINVLPLGSGALAGNPLDIDREMLRSELEFASISLNSMDAISERDFVVEFLSFATLLMIHLSKMAEDLIIYSTSEFGFLTLSDAFSTGSSLMPQKKNPDSLELIRSKAGRVFGRLASILMVLKGLPSTYNKDLQEDKEAVFDVVDTLTAVLQVATGVISTLQISKENMEKALTPEMLATDLALYLVRKGVPFRQAHTASGKAVHLAETKGITINKLSLEDLKSISPQFSSDVSQVFNFVNSVEQYTALAGTAKSSVTTQIEQLRELMKKQKEQA,seq_b44d4f9a16308245,nadp+ +fold2_WT_idx002227,test,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MADTKAKLTLNGDTAVELDVLKGTLGQDVIDIRTLGSKGVFTFDPGFTSTASCESKITFIDGDEGILLHRGFPIDQLATDSNYLEVCYILLNGEKPTQEQYDEFKTTVTRHTMIHEQITRLFHAFRRDSHPMAVMCGITGALAAFYHDSLDVNNPRHREIAAFRLLSKMPTMAAMCYKYSIGQPFVYPRNDLSYAGNFLNMMFSTPCEPYEVNPILERAMDRILILHADHEQNASTSTVRTAGSSGANPFACIAAGIASLWGPAHGGANEAALKMLEEISSVKHIPEFVRRAKDKNDSFRLMGFGHRVYKNYDPRATVMRETCHEVLKELGTKDDLLEVAMELENIALNDPYFIEKKLYPNVDFYSGIILKAMGIPSSMFTVIFAMARTVGWIAHWSEMHSDGMKIARPRQLYTGYEKRDFKSDIKR,seq_4b1bac2fb9da255f,nadp+ +fold2_MD_idx002242,test,N[C@@H](CCSC[C@H](N)C(=O)O)C(=O)O,MQEKDASSQGFLPHFQHFATQAIHVGQDPEQWTSRAVVPPISLSTTFKQGAPGQHSGFEYSRSGNPIRNCLEKAVAALDGAKYCLAFASGLAATVTITHLLKAGDQIICMDDVYGGTNRYFRQVASEFGLKISFVDCSKIKLLEAAITPETKLVWIETPTNPTQKVIDIEGCAHIVHKHGDIILVVDNTFMSPYFQRPLALGADISMYSATKYMNGHSDVVMGLVSVNCESLHNRLRFLQNSLGAVPSPIDCYLCNRGLKTLHVRMEKHFKNGMAVAQFLESNPWVEKVIYPGLPSHPQHELVKRQCTGCTGMVTFYIKGTLQHAEIFLKNLKLFTLAESLGGFESLAELPAIMTHASVLKNDRDVLGISDTLIRLSVGLEDEEDLLEDLDQALKAAHPPSGSHS,seq_cb006a0415d0fc00,isocitrate +fold2_WT_idx002243,test,OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,MNIKKFAKQATVLTFTTALLAGGATQAFAKETNQKPYKETYGISHITRHDMLQIPEQQKNEKYQVPEFDSSTIKNISSAKGLDVWDSWPLQNADGTVANYHGYHIVFALAGDPKNADDTSIYMFYQKVGETSIDSWKNAGRVFKDSDKFDANDSILKDQTQEWSGSATFTSDGKIRLFYTDFSGKHYGKQTLTTAQVNVSASDSSLNINGVEDYKSIFDGDGKTYQNVQQFIDEGNYSSGDNHTLRDPHYVEDKGHKYLVFEANTGTEDGYQGEESLFNKAYYGKSTSFFRQESQKLLQSDKKRTAELANGALGMIELNDDYTLKKVMKPLIASNTVTDEIERANVFKMNGKWYLFTDSRGSKMTIDGITSNDIYMLGYVSNSLTGPYKPLNKTGLVLKMDLDPNDVTFTYSHFAVPQAKGNNVVITSYMTNRGFYADKQSTFAPSFLLNIKGKKTSVVKDSILEQGQLTVNK,seq_a997c10ce1a37ffd,isocitrate +fold2_MD_idx002255,test,N[C@H](CC(=O)O)C(=O)O,MKTIGILGGMGPLATAELFRRIVIKTPAKRDQEHPKVIIFNNPQIPDRTAYILGKGEDPRPQLIWTAKRLEECGADFIIMPCNTAHAFVEDIRKAIKIPIISMIEETAKKVKELGFKKAGLLATTGTIVSGVYEKEFSKYGVEIMTPTEDEQKDVMRGIYEGVRAGNLKLGRELLLKTAKILEERGAECIIAGCTEVSVVLKQDDLKVPLIDPMDVIAEVAVKVALEK,seq_057981ca8ea189d8,nadp+ +fold2_MD_idx002266,test,N[C@@H](CCC(=O)O)C(=O)O,MDNRPIGVMDSGLGGLSVVRVIQQKLPNEEVIFVGNQGHFPYGTKDQAEVRQLALSIGAFLLKHDVKMMVVACNTATAAALPALQAALPIPVIGVIEPGARAALAQDKKGPIGVIATTATTTAGAYPATIERLAPGTPVIAKATQPMVEIVEHGQTGTAKAQEVVSEQLMTFKEHPVKTLIMGCTHFPFLAPEISKAVGPTVALVDPAKETVATAKSWLEQHQAMGNHAHPNYHLYSTGNLPDLRAGVNKWLLSGHFDLGTAQIEEGD,seq_8e014b1283db665f,nadp+ +fold2_WT_idx002269,test,CC(O)=N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,MTSTGRFTLPSEENFAEKTKELAELWGADAIRNSDGTHLDEAVLALGKKIYNAYFPTRAHNEWITLHMDETPQVYLLTDRILAESDTVDIPLMESFFAEQLKPNRDADPHKYWEVVDRTTGEVVDSANWTLDADEDTVHVSGVAAWHEYTVSFLAYIIWDPVEMYNHLTNDWGDKEHEIPFDIYHPATRKFVFDTFEQWLKDSPQTDVVRFTTFFYQFTLLFDEKRREKVVDWFGCACTVSPRALDDFEAKYGYRLRPEDFVDGGAYNSAWRVPRKAQRDWIDFLSGFVRENVKQLADMSHAAGKEAMMFLGDQWIGTEPYKDGFDELGLDAVVGSIGDGTTTRMIADIPGVKYTEGRFLPYFFPDTFYEGNDPSIEGLDNWRKARRAILRSPISRMGYGGYLSLAAKFPKFVDTVTHIANEFRDIHDRTGGVAAEGELNVAILNSWGKMRSWMAFTVAHALPNKQTYSYYGILESLSGMRVNVRFISFDDVLAHGIDSDIDVIINGGPVDTAFTGGDVWTNPKLVETVRAWVRGGGAFVGVGEPSSAPRFQTGRFFQLADVIGVDEERYQTLSVDKYFPPVVPDHFITADVPVDPAAREAWEQAGYRIPLSGCGGGQSIKPLGGIDFGEPVLNTYPVNENVTLLRADGGQVQLATNDYGKGRGVYISGLPYSAANARLLERVLFYASHNEDKYAAWSSSNPECEVAHFPEQGLYCVINNTDQPQKTTVTLADGTTEDFDLPDSGIAWREA,seq_413f78b482b50048,6-phospho-d-gluconate +fold2_WT_idx002273,test,O=C[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@H](O)CO,MTRPVTLSEPHFSQHTLNKYASLMAQGNGYLGLRASHEEDYTRQTRGMYLAGLYHRAGKGEINELVNLPDVVGMEIAINGEVFSLSHEAWQRELDFASGELRRNVVWRTSNGSGYTIASRRFVSADQLPLIALEITITPLDADASVLISTGIDATQTNHGRQHLDETQVRVFGQHLMQGSYTTQDGRSDVAISCCCKVSGDVQQCYTAKERRLLQHTSAQLHAGETMTLQKLVWIDWRDDRQAALDEWGSASLRQLEMCAQQSYDQLLAASTENWRQWWQKRRITVNGGEAHDQQALDYALYHLRIMTPAHDERSSIAAKGLTGEGYKGHVFWDTEVFLLPFHLFSDPTVARSLLRYRWHNLPGAQEKARRNGWQGALFPWESARSGEEETPEFAAINIRTGLRQKVASAQAEHHLVADIAWAVIQYWQTTGDESFIAHEGMALLLETAKFWISRAVRVNDRLEIHDVIGPDEYTEHVNNNAYTSYMARYNVQQALNIARQFGCSDDAFIHRAEMFLKELWMPEIQPDGVLPQDDSFMAKPAINLAKYKAAAGKQTILLDYSRAEVNEMQILKQADVVMLNYMLPEQFSAASCLANLQFYEPRTIHDSSLSKAIHGIVAARCGLLTQSYQFWREGTEIDLGADPHSCDDGIHAAATGAIWLGAIQGFAGVSVRDGELHLNPALPEQWQQLSFPLFWQGCELQVTLDAQRIAIRTSAPVSLRLNGQLITVAEESVFCLGDFILPFNGTATKHQEDE,seq_53b08ba4ac0da818,6-phospho-d-gluconate +fold2_WT_idx002274,test,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MTRPVTLSEPHFSQHTLNKYASLMAQGNGYLGLRASHEEDYTRQTRGMYLAGLYHRAGKGEINELVNLPDVVGMEIAINGEVFSLSHEAWQRELDFASGELRRNVVWRTSNGSGYTIASRRFVSADQLPLIALEITITPLDADASVLISTGIDATQTNHGRQHLDETQVRVFGQHLMQGSYTTQDGRSDVAISCCCKVSGDVQQCYTAKERRLLQHTSAQLHAGETMTLQKLVWIDWRDDRQAALDEWGSASLRQLEMCAQQSYDQLLAASTENWRQWWQKRRITVNGGEAHDQQALDYALYHLRIMTPAHDERSSIAAKGLTGEGYKGHVFWDTEVFLLPFHLFSDPTVARSLLRYRWHNLPGAQEKARRNGWQGALFPWESARSGEEETPEFAAINIRTGLRQKVASAQAEHHLVADIAWAVIQYWQTTGDESFIAHEGMALLLETAKFWISRAVRVNDRLEIHDVIGPDEYTEHVNNNAYTSYMARYNVQQALNIARQFGCSDDAFIHRAEMFLKELWMPEIQPDGVLPQDDSFMAKPAINLAKYKAAAGKQTILLDYSRAEVNEMQILKQADVVMLNYMLPEQFSAASCLANLQFYEPRTIHDSSLSKAIHGIVAARCGLLTQSYQFWREGTEIDLGADPHSCDDGIHAAATGAIWLGAIQGFAGVSVRDGELHLNPALPEQWQQLSFPLFWQGCELQVTLDAQRIAIRTSAPVSLRLNGQLITVAEESVFCLGDFILPFNGTATKHQEDE,seq_53b08ba4ac0da818,6-phospho-d-gluconate +fold2_MD_idx002275,test,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O,MAEKVLVTGGAGYIGSHTVLELLEAGYLPVVIDNFHNAFRGGGSLPESLRRVQELTGRSVEFEEMDILDQGALQRLFKKYSFMAVIHFAGLKAVGESVQKPLDYYRVNLTGTIQLLEIMKAHGVKNLVFSSSATVYGNPQYLPLDEAHPTGGCTNPYGKSKFFIEEMIRDLCQADKTWNAVLLRYFNPTGAHASGCIGEDPQGIPNNLMPYVSQVAIGRREALNVFGNDYDTEDGTGVRDYIHVVDLAKGHIAALRKLKEQCGCRIYNLGTGTGYSVLQMVQAMEKASGKKIPYKVVARREGDVAACYANPSLAQEELEWTAALGLDRMCEDLWRWQKQNPSGFGTQA,seq_26856404cfcb8f5a,6-phospho-d-gluconate +fold2_WT_idx002275,test,OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO,MTRPVTLSEPHFSQHTLNKYASLMAQGNGYLGLRASHEEDYTRQTRGMYLAGLYHRAGKGEINELVNLPDVVGMEIAINGEVFSLSHEAWQRELDFASGELRRNVVWRTSNGSGYTIASRRFVSADQLPLIALEITITPLDADASVLISTGIDATQTNHGRQHLDETQVRVFGQHLMQGSYTTQDGRSDVAISCCCKVSGDVQQCYTAKERRLLQHTSAQLHAGETMTLQKLVWIDWRDDRQAALDEWGSASLRQLEMCAQQSYDQLLAASTENWRQWWQKRRITVNGGEAHDQQALDYALYHLRIMTPAHDERSSIAAKGLTGEGYKGHVFWDTEVFLLPFHLFSDPTVARSLLRYRWHNLPGAQEKARRNGWQGALFPWESARSGEEETPEFAAINIRTGLRQKVASAQAEHHLVADIAWAVIQYWQTTGDESFIAHEGMALLLETAKFWISRAVRVNDRLEIHDVIGPDEYTEHVNNNAYTSYMARYNVQQALNIARQFGCSDDAFIHRAEMFLKELWMPEIQPDGVLPQDDSFMAKPAINLAKYKAAAGKQTILLDYSRAEVNEMQILKQADVVMLNYMLPEQFSAASCLANLQFYEPRTIHDSSLSKAIHGIVAARCGLLTQSYQFWREGTEIDLGADPHSCDDGIHAAATGAIWLGAIQGFAGVSVRDGELHLNPALPEQWQQLSFPLFWQGCELQVTLDAQRIAIRTSAPVSLRLNGQLITVAEESVFCLGDFILPFNGTATKHQEDE,seq_53b08ba4ac0da818,6-phospho-d-gluconate +fold2_WT_idx002276,test,OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O,MTRPVTLSEPHFSQHTLNKYASLMAQGNGYLGLRASHEEDYTRQTRGMYLAGLYHRAGKGEINELVNLPDVVGMEIAINGEVFSLSHEAWQRELDFASGELRRNVVWRTSNGSGYTIASRRFVSADQLPLIALEITITPLDADASVLISTGIDATQTNHGRQHLDETQVRVFGQHLMQGSYTTQDGRSDVAISCCCKVSGDVQQCYTAKERRLLQHTSAQLHAGETMTLQKLVWIDWRDDRQAALDEWGSASLRQLEMCAQQSYDQLLAASTENWRQWWQKRRITVNGGEAHDQQALDYALYHLRIMTPAHDERSSIAAKGLTGEGYKGHVFWDTEVFLLPFHLFSDPTVARSLLRYRWHNLPGAQEKARRNGWQGALFPWESARSGEEETPEFAAINIRTGLRQKVASAQAEHHLVADIAWAVIQYWQTTGDESFIAHEGMALLLETAKFWISRAVRVNDRLEIHDVIGPDEYTEHVNNNAYTSYMARYNVQQALNIARQFGCSDDAFIHRAEMFLKELWMPEIQPDGVLPQDDSFMAKPAINLAKYKAAAGKQTILLDYSRAEVNEMQILKQADVVMLNYMLPEQFSAASCLANLQFYEPRTIHDSSLSKAIHGIVAARCGLLTQSYQFWREGTEIDLGADPHSCDDGIHAAATGAIWLGAIQGFAGVSVRDGELHLNPALPEQWQQLSFPLFWQGCELQVTLDAQRIAIRTSAPVSLRLNGQLITVAEESVFCLGDFILPFNGTATKHQEDE,seq_53b08ba4ac0da818,6-phospho-d-gluconate +fold2_WT_idx002277,test,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,MSNYHVAVLAFPFATHAGLLLGLVQRLANALPNVTFTFFNTSKSNSSLFTTPHDNNIKPFNISDGVPEGYVVGKGGIEALIGLFFKSAKENIQNAMAAAVEESGKKITCVMADAFMWFSGEIAEELSVGWIPLWTSAAGSLSVHVYTDLIRENVEAQGIAGREDEILTFIPGFAELRLGSLPSGVVSGDLESPFSVMLHKMGKTIGKATALPVNSFEELDPPIVEDLKSKFNNFLNVGPFNLTTPPPSANITDEYGCIAWLDKQEPGSVAYIGFGTVATPPPNELKAMAEALEESKTPFLWSLKDLFKSFFPEGFLERTSEYGKIVSWAPQVQVLSHGSVGVFINHCGWNSVLESIAAGVPVICRPFFGDHQLNAWMVEKVWKIGVKIEGGVFTKDGTMLALDLVLSKDKRNTELKQQIGMYKELALNAVGPSGSSAENFKKLVDIITSCN,seq_41e5713da20b838c,6-phospho-d-gluconate +fold2_MD_idx002281,test,O=C(CO)COP(=O)(O)O,MAPRKFFVGGNWKMNGDKKSLGELIHTLNGAKLSADTEVVCGAPSIYLDFARQKLDAKIGVAAQNCYKVPKGAFTGEISPAMIKDIGAAWVILGHPERRHVFGESDELIGQKVAHALAEGLGVIACIGEKLDEREAGITEKVVFEQTKAIADNVKDWSKVVLAYDPVWAIGTGKTATPQQAQEVHEKLRGWLKSHVSDAVAQSTRIIYGGSVTGGNCKELASQHDVDGFLVGGASLKPEFVDIINAKH,seq_768fc6ed73ec93a5,2-deoxy-6-phospho-d-gluconate +fold2_WT_idx002284,test,COc1cc(C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,MNMSCKFEIVLLVSWWLLLVLVFGVESSMFSEFDRLDFPKHFIFGASSCAYQVEGAAFEDGRTLSTFDIAAHSGHLPGNGDITSDEYHKYKEDVELMVETGLDAYRFSISWSRLIPNGRGPVNPKGLEYYNNLVNALLTKGTQPHVTLLHSDLPQALRDEYGGLFISPKFIDDFVAYADVCFREFGDRVLHWTTFNEANFLAFGDENTPASALYLSAHHLLLAHASATRLYRENYQASQRGFIGINVYAYDFIPETNTEVDVIAAKRARDFFIGWFVQPLMNGEYPLTMRKNGGPRLPKFTPNETELLTGSYDFIGLNYYTAKTVKDDPVMLTVEPRNYYTDQGLISSYLGNIDPYQGHPFFNTPWGLHDVLQQFKQVYGNPPVYIHENGEVGDHDADYDKLINDIPRVEYLQGHIRAVLDAVRNGSNVKGYFVWSFLDMYELMYGTKFTFGLYYIDFNDPKLTRHPKLSQKWYSRFLKGEKASTKASIHTPNEAETHTYFY,seq_46055ffc816ecf03,d-galactose +fold2_WT_idx002287,test,O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1,MCPSFLVTLLLLQLSSLVVVLVVWAEQLPEFNVRRDDFPSNFVFGAGTSALQVEGAIAEDGKTPNIWDVDSHMGHMPDKSTTDIACDSYHRYKEDVKIMSDIGLEAYRFSIAWTRILPYGRGFINPKGVEYYNNLIDTLLEHGIQPHATIYHIDHPQILEDEYGGWLSPRMIEDFTTYADVCFREFGDRVSHWTTINEPNIISLGAYDSGQIPPHRCTPPGAYNCTAGNSSVEPYKAMHHFLLAHASAVQIYRTKYQAKQKGLIGLNVYGFWCAPQTNSRADIEATKRATAFYTGWAADPLVFGDYPIIMKENVGSRLPSFTKNESELVKGSFDFIGLNHYFVFYIQDDPEEITTPISLRNFDSDMRVKASVKPGDSGDPSGLKNLLRYFKDNYGNPPVYVHENGFGSPQNETLDDDMGRIRYISGYIGSMLEAIKNGSDTRGYFVWSFMDAFEILSGYQTRYGIVHVDFDDKSLKRQLKPSAQWYSNFIKKKNTTEDEISYSSQ,seq_d45e6678015a08d6,d-xylose +fold2_MD_idx002293,test,O=C(CO)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MYQDLIRNELNEAAETLANFLKDDANIHAIQRAAVLLADSFKAGGKVLSCGNGGSHCDAMQFAEELTGRYRENRPGYPAIAISDVSHISCVGNDFGFNDIFSRYVEAVGREGDVLLGISTSGNSANVIKAIAAAREKGMKVITLTGKDGGKMAGTADIEIRVPHFGYADRIQEIHIKVIHILIQLIEKEMVK,seq_6a541e2cb6ebef0f,nadp+ +fold2_WT_idx002308,test,OCC(O)CO,MLLKNAVQLICYPDRIGNNLKDLYTVVDTHLSEAIGGLHILPFFPSNADGGFSPLTHKEVDPKVGTWDDIEAFTAKYDLCVDLTVNHISDESPEFTDFIANGFDSEYADLFVHVDKFGEISPDDMAKIHIRKEKEPFREVTLSDGTKTRVWCTFTEQQIDLNYESDLAYQLMESYIGFLTSKGVNLLRLDAFGYTTKRIGTSCFLVEPEVYQILDWVNQVALKHGAECLPEVHDHTSYQYAISRRNMHPYGFALPPLLLYSLLDANSTYLKNWLRMCPRNMVTVLDTHDGICIPDVEGVLPDEKIKVLIDNIDARSADPIMRRSAANIHSVGAIYQLTCTFYDALMQNDDAYIAARAIQFFTPGIPQVYYVGLLAGCNDHELMEQSGELRDINRHYYTLEEVEQDIQKPVVQRLLSLMKFRSNYPAFDGHFELNYSNNSSVAMAWRHGDYYCHLFVDLNFKTVKVTYTDVETGETRHLEC,seq_374439293bdce80e,nadph +fold2_MD_idx002309,test,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MTHIRFDYSKALSFFGEHELTYLRDAVKVAHHSLHEKTGVGNDFLGWLDLPVNYDKEEFARIQKAAAKIQADSDVLLVIGIGGSYLGARAAIEMLHHSFYNALPKEKRNTPQIIFVGNNISSTYMKEVMDLLEGKDFSINVISKSGTTTEPAIAFRIFRKLLEEKYGKEEARKRIYATTDRARGALKTLATAEGYETFIIPDDVGGRYSVLTAVGLLPIAVSGANIEEMMKGAAQAREDFSSSELEENAAYQYAAIRNILYNKGKTIELLINYEPALQYFAEWWKQLFGESEGKDQKGIFPASANFSTDLHSLGQYIQEGRRDLFETVLKVEKPRHDLVIEAEENDLDGLNYLAGKTVDFVNTKAFEGTLLAHTDGGVPNLVITLPELNEYTFGYLVYFFEKACAMSGYLLGVNPFDQPGVEAYWVNMFALLGKPGYEEKKAELEKRLK,seq_0d672a092de555b1,nadh +fold2_MD_idx002315,test,CC/C=C/CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MALAAARRVLLQAGSRLGRRGAVDGARRFSNKRVLVEKEGEAGIAVMKFKNPPVNSLSLEFLTEFVISLEKLENDKSIRGVILTSERPGIFSAGLDLMEMYGRNPAHYAEYWKAVQELWLRLYLSNLTLISAINGASPAGGCLMALTCEYRIMADNSKYTIGLNESLLGIVAPFWLKDNYVNTIGHRAAERALQLGTLFPPAEALKVGLVDEVVPEDQVHSKARSVMAKWFTIPDHSRQLTKSMMRKATADNLIKQREADIQNFTSFISRDSIQKSLHVYLEKLKQKKG,seq_a6658f35ce07aa7f,nadp+ +fold2_MD_idx002317,test,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H]2C[C@H]1OO2,MPNYKLLYFNMRGRAEIIRYIFAYLDIKYEDHRIEQADWPKIKPTLPFGKIPVLEVEGLTLHQSLAIARYLTKNTDLAGKTELEQCQVDAVVDTLDDFMSLFPWAEENQDLEERTFNDLLTRQAPHLLKDLDTYLGDKEWFIGNYVTWADFYWDICSTTLLVLKPDLLGIYPRLVSLRNKVQAIPAISAWILKRPQTKL,seq_76c4b6feb8c0bbd3,nadp+ +fold2_MD_idx002322,test,O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,MVKIVTVKTQAYQDQKPGTSGLRKRVKVFQSSANYAENFIQSIISTVEPAQRQEATLVVGGDGRFYMKEAIQLIARIAAANGIGRLVIGQNGILSTPAVSCIIRKIKAIGGIILAASHNPGGPNGDFGIKFNISNGGPAPEAITDKIFQISKTIEEYAVCPDLKVDLGVLGKQQFDLENKFKPFTVEIVDSVEAYATMLRSIFDFSALKELLSGPNRLKIRIDAMHGVVGPYVKKILCEELGAPANSAVNCVPLEDFGGHHPDPNLTYAADLVETMKSGEHDFGAAFDGDGDRNMILGKHGFFVNPSDSVAVIAANIFSIPYFQQTGVRGFARSMPTSGALDRVASATKIALYETPTGWKFFGNLMDASKLSLCGEESFGTGSDHIREKDGLWAVLAWLSILATRKQSVEDILKDHWQKYGRNFFTRYDYEEVEAEGANKMMKDLEALMFDRSFVGKQFSANDKVYTVEKADNFEYSDPVDGSISRNQGLRLIFTDGSRIVFRLSGTGSAGATIRLYIDSYEKDVAKINQDPQVMLAPLISIALKVSQLQERTGRTAPTVIT,seq_d104f5719dbab266,(s)-indan-1-ol +fold2_WT_idx002323,test,O=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O,MSEKYIVTWDMLQIHARKLASRLMPSEQWKGIIAVSRGGLVPGALLARELGIRHVDTVCISSYDHDNQRELKVLKRAEGDGEGFIVIDDLVDTGGTAVAIREMYPKAHFVTIFAKPAGRPLVDDYVVDIPQDTWIEQPWDMGVVFVPPISGR,seq_e95b4297ff801979,benzene dihydrodiol +fold2_WT_idx002333,test,O=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O,MPREYEFAEKILFTEEEIRTRIMEVAKRIADDYKGKGLRPYVNPLVLISVLKGSFMFTADLCRALSDFNVPVRMEFICVSSYGEGVTSSGQVRMLLDTRHSIEGHHVLIVEDIVDTALTLNYLYHMYFTRRPASLKTVVLLDKREGRRVPFSADYVVANIPNAFVIGYGLDYDDTYRELRDIVVLRPEVYAEREAARQKKQRAIGSADTDRDAKREFHSKY,seq_7c55d51aafa18636,"5alpha-androstane-3alpha,17beta-diol" +fold2_WT_idx002336,test,CC(C)=CCOP(=O)(O)OP(=O)(O)O,MSIDLKSRFLQVYDSLKSDLIHDPAFEFDDDSRNWVERMLDYNVPGGKLNRGLSVVDSYKLLKQEELTEDEVFLACALGWCIEWLQAYFLVLDDIMDESHTRRGQPCWFRLPKVGMIAVNDGVVLRNHIPRILKKHFRGKAYYADLLDLFNEVEFQTASGQMIDLITTLFGQKELSKYSLSTHQRIVKFKTAYYSFYLPVACALLMFGENLDDHVQVKDVLVEMGTYFQVQDDYLDCFGSPEVIGKIGTDIEDFKCSWLVVKALELADEQQKKLLNENYGRKDPASVAKVKELYHTLNLQGVFEDYENKSHEKIIKSIETHPSKAVQEVLKSFLGKIFKRQK,seq_bfae356538674e87,"9alpha,11beta-prostaglandin f2" +fold2_WT_idx002340,test,C=C(C)CCOP(=O)(O)OP(=O)(O)O,MEAKIDELINNDPVWSSQNESLISKPYNHILLKPGKNFRLNLIVQINRVMNLPKDQLAIVSQIVELLHNSSLLIDDIEDNAPLRRGQTTSHLIFGVPSTINTANYMYFRAMQLVSQLTTKEPLYHNLITIFNEELINLHRGQGLDIYWRDFLPEIIPTQEMYLNMVMNKTGGLFRLTLRLMEALSPSSHHGHSLVPFINLLGIIYQIRDDYLNLKDFQMSSEKGFAEDITEGKLSFPIVHALNFTKTKGQTEQHNEILRILLLRTSDKDIKLKLIQILEFDTNSLAYTKNFINQLVNMIKNDNENKYLPDLASHSDTATNLHDELLYIIDHLSEL,seq_fb79bb18ac2bdfdd,4-chlorobenzaldehyde +fold2_MD_idx002344,test,N[C@@H](CCC(=O)O)C(=O)O,MELKNKKWTDEEFFKQREEVLKQWPTGKEVDLQEAVDYLKKVPTEKNFADKLVRAKEAGITLAQPRAGVALLDEHINLLRYLQDEGGADLLPSTIDAYTYQNRYEECEIGIKESEKAGRSLLNGFPGVNHGVKGCRKVLESVNLPLQARHGTPDSRLLAEIIHAGGWTSNEGGGISYNIPYAKSVPIDKCLKDWQYCDRLVGFYEEQGVHINREPFGPLTGTLVPPSMSNAVGITEALLAAEQGVKNITVGYGECGNMLQDIAALRCLEEQTNEYLKAYGYNDVFVTTVFHQWMGGFPQDESKAFGVIVTATTIASLAGATKVIVKTPHEAIGIPTKEANASGIKATKMALNMLEGQRMPMSKELETEMAIIKAETKCILDKMFELGKGDLAVGTVKAFETGVMDIPFGPSKYNAGKMMPVRDNLGCVRYLEFGNVPFTEELKNYNRERLAERAKFEGREVSFQMVIDDIFAVGKGRLIGRPENK,seq_31bb31d9f9f98961,estradiol-17beta +fold2_MD_idx002346,test,CC1=C2N=C(C=C3N=C(C(C)=C4N[C@@](C)([C@@H]5N=C1[C@](C)(CCC(O)=NC[C@@H](C)OP(=O)(O)O[C@H]1[C@@H](O)[C@@H]([n+]6c[nH]c7cc(C)c(C)cc76)O[C@@H]1CO)[C@H]5CC(=N)O)[C@@](C)(CC(=N)O)[C@@H]4CCC(=N)[O-])[C@@](C)(CC(=N)O)[C@@H]3CCC(=N)[O-])C(C)(C)[C@@H]2CCC(=N)[O-].[CH2-][C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O.[Co+3],MEKKTIVLGVIGSNCHAVGNKILDHSFTNAGFNVVNIGVLSSQEDFINAAIETKADLICVSSLYGQGEIDCKGLREKCDEAGLKGIKLFVGGNIVVGKQNWPDVEQRFKAMGFDRVYPPGTSPETTIADMKEVLGVE,seq_abdb3cd1b74ec3ed,"17alpha,20alpha-dihydroxypregn-4-en-3-one" +fold2_MD_idx002354,test,CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C,MAEQLVEAPAYARTLDRAVEYLLSCQKDEGYWWGPLLSNVTMEAEYVLLCHILDRVDRDRMEKIRRYLLHEQREDGTWALYPGGPPDLDTTIAAYVALKYIGMSRDEEPMQKALRFIQSQGGIESSRVFTRMWLALVGEYPWEKVPMVPPEIMFLGKRMPLNIYEFGSWARATVVALSIVMSRQPVFPLPERARVPELYETDVPPRRRGAKGGGGWIFDALDRALHGYQKLSVHPFRRAAEIRALDWLLERQAGDGSWGGIQPPWFYALIALKILDMTQHPAFIKGWEGLELYGVELDYGGWMFQASISPVWDTGLAVLALRAAGLPADHDRLVKAGEWLLDRQITVPGDWAVKRPNLKPGGFAFQFDNVYYPDVDDTAVVVWALNTLRLPDERRRRDAMTKGFRWIVGMQSSNGGWGAYDVDNTSDLPNHIPFCDFGEVTDPPSEDVTAHVLECFGSFGYDDAWKVIRRAVEYLKREQKPDGSWFGRWGVNYLYGTGAVVSALKAVGIDTREPYIQKALDWVEQHQNPDGGWGEDCRSYEDPAYAGKGASTPSQTAWALMALIAGGRAESEAARRGVQYLVETQRPDGGWDEPYYTGTGFPGDFYLGYTMYRHVFPTLALGRYKQAIERR,seq_eeee5d8f3e2f278f,nad+ +fold2_WT_idx002357,test,O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1,MPPYTVVYFPVRGRCAALRMLLADQGQSWKEEVVTVETWQEGSLKASCLYGQLPKFQDGDLTLYQSNTILRHLGRTLGLYGKDQQEAALVDMVNDGVEDLRCKYISLIYTNYEAGKDDYVKALPGQLKPFETLLSQNQGGKTFIVGDQISFADYNLLDLLLIHEVLAPGCLDAFPLLSAYVGRLSARPKLKAFLASPEYVNLPINGNGKQ,seq_271a9b36eb0d22f9,isatin +fold2_WT_idx002359,test,O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1,MAAKPVLYYFNGRGKMESIRWLLAAAGVEFEEVFLETREQYEKLLQSGILMFQQVPMVEIDGMKLVQTRAILNYIAGKYNLYGKDLKERALIDMYVGGTDDLMGFLLSFPFLSAEDKVKQCAFVVEKATSRYFPAYEKVLKDHGQDFLVGNRLSWADIHLLEAILMVEEKKSDALSGFPLLQAFKKRISSIPTIKKFLAPGSKRKPISDDKYVETVRRVLRMYYDVKPH,seq_df56987b2c4e2b12,4-chlorobenzaldehyde +fold2_MD_idx002367,test,C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O,MMIRGIRGATTVERDTEEEILQKTKQLLEKIIEENHTKPEDVVQMLLSATPDLHAVFPAKAVRELSGWQYVPVTAMQEMDVTGGLKKCIRVMMTVQTDVPQDQIRHVYLEKVVVLRPDLSLTKNTEL,seq_afce2a9ffc799185,21-dehydrocortisol +fold2_MD_idx002384,test,O=P([O-])([O-])OP(=O)([O-])[O-],MSQDENIVKAVEESAEPAQVILGEDGKPLSKKALKKLQKEQEKQRKKEERALQLEAEREAREKKAAAEDTAKDNYGKLPLIQSRDSDRTGQKRVKFVDLDEAKDSDKEVLFRARVHNTRQQGATLAFLTLRQQASLIQGLVKANKEGTISKNMVKWAGSLNLESIVLVRGIVKKVDEPIKSATVQNLEIHITKIYTISETPEALPILLEDASRSEAEAEAAGLPVVNLDTRLDYRVIDLRTVTNQAIFRIQAGVCELFREYLATKKFTEVHTPKLLGAPSEGGSSVFEVTYFKGKAYLAQSPQFNKQQLIVADFERVYEIGPVFRAENSNTHRHMTEFTGLDMEMAFEEHYHEVLDTLSELFVFIFSELPKRFAHEIELVRKQYPVEEFKLPKDGKMVRLTYKEGIEMLRAAGKEIGDFEDLSTENEKFLGKLVRDKYDTDFYILDKFPLEIRPFYTMPDPANPKYSNSYDFFMRGEEILTGAQRIHDHALLQERMKAHGLSPEDPGLKDYCDGFSYGCPPHAGGGIGLERVVMFYLDLKNIRRASLFPRDPKRLRP,seq_3b81caf32f46bc6c,d-fructose +fold2_WT_idx002388,test,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MGKISLYGLDASPPTRACLLTLKALDLPFEFVFVNLFEKENFSEDFSKKNPQHTVPLLQDDDACIWDSHAIMAYLVEKYAPSDELYPKDLLQRAKVDQLMHFESGVIFESALRRLTRPVLFFGEPTLPRNQVDHILQVYDFVETFLDDHDFVAGDQLTIADFSIVSTITSIGVFLELDPAKYPKIAAWLERLKELPYYEEANGKGAAQFVELLRSKNFTIVS,seq_f4ee26495bc5bd72,dimethylglyoxal +fold2_WT_idx002395,test,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MSQPKPILYYDERSPPVRSCLMLIKLLDIDVELRFVNLFKGEQFQKDFLALNPQHSVPTLVHGDLVLTDSHAILIHLAEKFDEGGSLWPQEHAERMKVLNLLLFECSFLFRRDSDFMSATVRQGFANVDVAHHERKLTEAYIIMERYLENSDFMAGPQLTLADLSIVTTLSTVNLMFPLSQFPRLRRWFTAMQQLDAYEANCSGLEKLRQTMESVGSFQFPSSSAVVTEKVE,seq_e62b7427bcdb1d92,nad+ +fold2_WT_idx002396,test,O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1,MSSGKHLAKGSPKPVLPDDGVLRLYSMRFCPYAQRAHLVLNAKNVPYHSVYINLTEKPEWLVEVSPLLKVPALQLVAEKGEPSLIESLIIAEYLDDKYPENPLLPKDPLKRAQDKILLERFSSITSAFINILVQGTGLEDYWTALDIFEEELTKRGTPYFGGNKPGFVDYMIWPWFERLSVIELKLQKEYNFNESRFPKITKWIALLKADSVVQSFYATPEQHNEFWRTRKAGNANYDLLA,seq_d086ab66ac7995fd,sn-glycerol 3-phosphate +fold2_WT_idx002397,test,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MSSGKHLAKGSPKPVLPDDGVLRLYSMRFCPYAQRAHLVLNAKNVPYHSVYINLTEKPEWLVEVSPLLKVPALQLVAEKGEPSLIESLIIAEYLDDKYPENPLLPKDPLKRAQDKILLERFSSITSAFINILVQGTGLEDYWTALDIFEEELTKRGTPYFGGNKPGFVDYMIWPWFERLSVIELKLQKEYNFNESRFPKITKWIALLKADSVVQSFYATPEQHNEFWRTRKAGNANYDLLA,seq_d086ab66ac7995fd,oxaloacetate +fold2_MD_idx002401,test,NCC(=O)O,MPSPRPVLLRGARAALLLLLPPRLLARPSLLLRRSLSAASCPPISLPAAASRSSMDGAGAEEVLAPLRLAVRQQGDLVRKLKEDKAPQVDVDKAVAELKARKRVLEAKELALQPKDDIVDRAKMEDTLKRRFFYDQAFAIYGGVSGLYDFGPVGCALKNNIIQTWRQHFIQEEQILEIDCTMLTPEPVLKTSGHVDKFADFMVKDVKNGECFRADHLLKAHLQKLMSDKKCSVEKKSEMESVLAQLDNYGQQELADLFVNYNVKSPITGNDLSPPVSFNLMFKTFIGPGGNMPGYLRPETAQGIFLNFKQLLEFNQGKLPFAAAQIGNSFRNEISPRSGLIRVREFTMAEIEHFVDPSEKDHPKFQNVADLHLYLYSAKAQVSGQSARKMRLGDAVEQGVINNTVLGYFIGRIYLYLTKVGISPDKLRFRQHMENEMAHYACDCWDAESKTSYGWIEIVGCADRSCYDLSCHARATKVPLVAEKPLKEPKTVNVVQFEPSKGAIGKAYKKDAKLVMEYLAICDECYITEMEMLLNEKGEFTIETEGKTFQLTKDMINVKRFQKTLYVEEVVPNVIEPSFGLGRIMYTVFEHTFHVREGDEQRTFFSFPAVVAPFKCSVLPLSQNQEFMPFVKELSEALTRHGVSHKVDDSSGSIGRRYARTDEIGVAFGVTIDFDTVNKTPHTATLRDRDSMRQIRAEISELPSIVQDLANGNITWADVEARYPLFEGQETGKKETIEE,seq_979be805d57560e4,l-malate +fold2_MD_idx002404,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MLKIFNTLTRQKEEFKPIHAGEVGMYVCGITVYDLCHIGHGRTFVAFDVVARYLRFLGYKLKYVRNITDIDDKIIKRANENGESFVALVDRMIAEMHKDFDALNILRPDMEPRATHHIAEIIELTEQLIAKGHAYVADNGDVMFDVPTDPTYGVLSRQDLDQLQAGARVDVVDDKRNPMDFVLWKMSKEGEPSWPSPWGAGRPGWHIECSAMNCKQLGNHFDIHGGGSDLMFPHHENSIAQSTCAHDGQYVNYWMHSGMVMVDREKMSKSLGNFFTVRDVLKYYDAETVRYFLMSGHYRSQLNYSEENLKQARAALERLYTALRGTDKTVAPAGGEAFEARFIEAMDDDFNTPEAYSVLFDMAREVNRLKAEDMAAANAMASHLRKLSAVLGLLEQEPEAFLQSGAQADDSEVAEIEALIQQRLDARKAKDWAAADAARDRLNEMGIVLEDGPQGTTWRRK,seq_2b701dc5564e792f,3-ethylmalate +fold2_MD_idx002414,test,N=C(N)NCCC[C@H](N)C(=O)O,MDGLVAQCSARLLQQEKEIKSLTAEIDRLKNCGHLEDSPSLDQLREENLKLKYRLNILQRSLQAEKRRRPTKNMININSRLQDVFGCAIKAAYPDLDNPPLVVTPSQQPKFGDYQCNSAMGISQMLKAKEQKVNPRGIAENITKHLPNNEYIDRVEIAGPGFINVHLRKDFVSEQLTNLLVNGIQLPALGENKKVIVDFSSPNIAKEMHVGHLRSTIIGESMSRLFEFAGYDVLRLNHVGDWGTQFGMLIAHLQDQFPDYLTVSPPIGDLQAFYKESKKRFDTEEEFKKRAYQCVVSLQSKDPDFIKAWNLICDVSRAEFNKIYDALDITLIERGESFYQDRMKDIVKEFEDKGYVQVDDGRKIVFVPGCSIPLTIVKSDGGFTYDTSDLAAIKQRLFEEKANKIIYVVDNGQAVHFQTIFAAAQMIGWYDPKVTQVTHVGFGVVLGEDKKKFKTRSGETVRLVDLLGEGLKRSMDKLKEKERDKVLTEEELTAAQTSIAYGCIKYADLSHNRLNDYIFSFDKMLDDRGNTAAYLLYAFTRIRSIARLANVDEEMLQKAARETKIVLDHEKEWKLGRCILRFPEILQKMLDDLFLHTLYDYIYELATTFTEFYDSCYCVEKDRQTGKVLKVNMWRMLLCEAVAAVMAKGFDILGIKPVQRM,seq_a7e4b984ad566c35,mg2+ +fold2_MD_idx002427,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MTKPIVFSGAQPSGELTIGNYMGALRQWVNMQDDYHCIYCIVDQHAITVRQDAQKLRKATLDTLALYLACGIDPEKSTIFVQSHVPEHAQLGWALNCYTYFGELSRMTQFKEKSARYAENINAGLFDYPVLMAADILLYQTNLVPVGEDQKQHLELSRDIAQRFNALYGEIFKVPEPFIPKSGARVMSLLEPTKKMSKSDDNRNNVIGLLEDPKSVVKKIKRAVTDSDEPPVVRYDVQNKAGVSNLLDILSAVTGQSIPELEKQFEGKMYGHLKGEVADAVSGMLTELQERYHRFRNDEAFLQQVMKDGAEKASAHASRTLKAVYEAIGFVAKP,seq_7b3bcf49cc0721b6,3-hydroxy-3-methyl-2-oxobutanoate +fold2_MD_idx002444,test,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS,MSQTHKHAIPANIADRCLINPEQYETKYKQSINDPDTFWGEQGKILDWITPYQKVKNTSFAPGNVSIKWYEDGTLNLAANCLDRHLQENGDRTAIIWEGDDTSQSKHISYRELHRDVCRFANTLLDLGIKKGDVVAIYMPMVPEAAVAMLACARIGAVHSVIFGGFSPEAVAGRIIDSSSRLVITADEGVRAGASIPLKKNVDDALKNPNVTSVEHVIVLKRTGSDIDWQEGRDLWWRDLIEKASPEHQPEAMNAEDPLFILYTSGSTGKPKGVLHTTGGYLVYAATTFKYVFDYHPGDIYWCTADVGWVTGHSYLLYGPLACGATTLMFEGVPNWPTPARMCQVVDKHQVNILYTAPTAIRALMAEGDKAIEGTDRSSLRILGSVGEPINPEAWEWYWKKIGKEKCPVVDTWWQTETGGFMITPLPGAIELKAGSATRPFFGVQPALVDNEGHPQEGATEGNLVITDSWPGQARTLFGDHERFEQTYFSTFKNMYFSGDGARRDEDGYYWITGRVDDVLNVSGHRLGTAEIESALVAHPKIAEAAVVGIPHAIKGQAIYAYVTLNHGEEPSPELYAEVRNWVRKEIGPLATPDVLHWTDSLPKTRSGKIMRRILRKIAAGDTSNLGDTSTLADPGVVEKLLEEKQAIAMPS,seq_ca044662eadd5406,3-phospho-d-glycerate +fold2_MD_idx002445,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSQTHKHAIPANIADRCLINPEQYETKYKQSINDPDTFWGEQGKILDWITPYQKVKNTSFAPGNVSIKWYEDGTLNLAANCLDRHLQENGDRTAIIWEGDDTSQSKHISYRELHRDVCRFANTLLDLGIKKGDVVAIYMPMVPEAAVAMLACARIGAVHSVIFGGFSPEAVAGRIIDSSSRLVITADEGVRAGESIPLKKNVDDALKNPNVTSVEHVIVLKRTGSDIDWQEGRDLWWRDLIEKASPEHQPEAMNAEDPLFILYTSGSTGKPKGVLHTTGGYLVYAATTFKYVFDYHPGDIYWCTADVGWVTGHSYLLYGPLACGATTLMFEGVPNWPTPARMCQVVDKHQVNILYTAPTAIRALMAEGDKAIEGTDRSSLRILGSVGEPINPEAWEWYWKKIGKEKCPVVDTWWQTETGGFMITPLPGAIELKAGSATRPFFGVQPALVDNEGHPQEGATEGNLVITDSWPGQARTLFGDHERFEQTYFSTFKNMYFSGDGARRDEDGYYWITGRVDDVLNVSGHRLGTAEIESALVAHPKIAEAAVVGIPHAIKGQAIYAYVTLNHGEEPSPELYAEVRNWVRKEIGPLATPDVLHWTDSLPKTRSGKIMRRILRKIAAGDTSNLGDTSTLADPGVVEKLLEEKQAIAMPS,seq_83ea097dbcce564a,nad+ +fold2_WT_idx002448,test,[C-]#N,MSRELMVQDSGDTIGNTPLVLLRNISKGLDARIAVKVEYLNPSCSVKDRIAKSMVDEAEKAGTIVPGKTVLVEGTSGNLGIALAHIGKIRGYKVILVMPATMSVERRAMLRAYGAEVILSDPAEGHPGVIKKVEMLVDKLPNAHCLDQFSNPANPAAHYRTTGPEIWRQTEGKVDIVCFGVGSSGTVTGVGRYLREQNPNIEIYPVEPYESSVLSGLPRGPHKIQGIGAGIVPGNVDRSLFTEILRIKSDDAMQMARRLADEEAILGGISSGANVVAAVELASRPENKGKLIVTTVNSFAERYFTTELYSDVLNEVSQLTFSSDDEAMGIAKKYLGL,seq_6aaf030c1936b63c,nad+ +fold2_MD_idx002450,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSQTHKHAIPANIADRCLINPEQYETKYKQSINDPDTFWGEQGKILDWITPYQKVKNTSFAPGNVSIKWYEDGTLNLAANCLDRHLQENGDRTAIIWEGDDTSQSKHISYRELHRDVCRFANTLLDLGIKKGDVVAIYMPMVPEAAVAMLACARIGAVHSVIFGGFSPEAVAGRIIDSSSRLVITADEGVRAGRSIPLKKNVDDALKNPNVTSVEHVIVLKRTGSDIDWQEGRDLWWRDLIEKASPEHQPEAMNAEDPLFILYTSGSTGKPKGVLHTTGGYLVYAATTFKYVFDYHPGDIYWCTADVGWVTGHSYLLYGPLACGATTLMFEGVPNWPTPARMCQVVDKHQVNILYTAPTAIRALMAEGDKAIEGTDRSSLRILGSVGEPINPEAWEWYWKKIGKEKCPVVDTWWQTETGGFMITPLPGAIELKAGSATRPFFGVQPALVDNEGHPQEGATEGNLVITDSWPGQARTLFGDHERFEQTYFSTFKNMYFSGDGARRDEDGYYWITGRVGDVLNVSGHRLGTAEIESALVAHPKIAEAAVVGIPHAIKGQAIYAYVTLNHGEEPSPELYAEVRNWVRKEIGPLATPDVLHWTDSLPKTRSGKIMRRILRKIAAGDTSNLGDTSTLADPGVVEKLLEEKQAIAMPS,seq_c1fcf4cf3389687e,nad+ +fold2_WT_idx002467,test,O=C[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MKTSNTKTPKPVLIAGPCVIESLENLRSIAIKLQPLANNERLDFYFKASFDKANRTSLESYRGPGLEKGLEMLQTIKDEFGYKILTDVHESYQASVAAKVADILQIPAFLCRQTDLIVEVSQTNAIVNIKKGQFMNPKDMQYSVLKALKTRDSSIQSPTYETALKNGVWLCERGSSFGYGNLVVDMRSLKIMREFAPVIFDATHSVQMPGGANGKSSGDSSFPPILPRAAAAVGIDGLFAETHIDPKNALSDGANMLKPDELEHLVTDMLKIQNLF,seq_9eaba300a1877ea5,l-lactate +fold2_WT_idx002469,test,[Mn+2],MASSSSFTYYCPPSSSPVWSEPLYSLRPEHARERLQDDSVETVTSIEQAKVEEKIQEVFSSYKFNHLVPRLVLQREKHFHYLKRGLRQLTDAYECLDASRPWLCYWILHSLELLDEPIPQIVATDVCQFLELCQSPDGGFGGGPGQYPHLAPTYAAVNALCIIGTEEAYNVINREKLLQYLYSLKQPDGSFLMHVGGEVDVRSAYCAASVASLTNIITPDLFEGTAEWIARCQNWEGGIGGVPGMEAHGGYTFCGLAALVILKKERSLNLKSLLQWVTSRQMRFEGGFQGRCNKLVDGCYSFWQAGLLPLLHRALHAQGDPALSMSHWMFHQQALQEYILMCCQCPAGGLLDKPGKSRDFYHTCYCLSGLSIAQHFGSGAMLHDVVMGVPENVLQPTHPVYNIGPDKVIQATTHFLQKPVPGFEECEDAVTSDPATD,seq_90a0a401835ebff0,l-lactate +fold2_MD_idx002477,test,N,MTTNYIFVTGGVVSSLGKGIAAASLAAILEARGLNVTIMKLDPYINVDPGTMSPIQHGEVFVTEDGAETDLDLGHYERFIRTKMSRRNNFTTGRIYSDVLRKERRGDYLGATVQVIPHITNAIKERVLEGGEGHDVVLVEIGGTVGDIESLPFLEAIRQMAVEIGREHTLFMHLTLVPYMAASGEVKTKPTQHSVKELLSIGIQPDILICRSDRAVPANERAKIALFCNVPEKAVISLKDVDSIYKIPGLLKSQGLDDYICKRFSLNCPEANLSEWEQVIFEEANPVSEVTIGMVGKYIELPDAYASVIEALKHGGLKNRVSVNIKLIDSQDVETRGVEILKGLDAILVPGGFGYRGVEGMITTARFARENNIPYLGICLGMQVALIDYARHVANMENANSTEFVPDCKYPVVALITEWRDENGNVEVRSEKSDLGGTMRLGAQQCQLVDDSLVRQLYNAPTIVERHRHRYEVNNMLLKQIEDAGLRVAGRSGDDQLVEIIEVPNHPWFVACQFHPEFTSTPRDGHPLFAGFVKAASEFQKRQAK,seq_5e9c5f54ea4a0dc6,ammonium sulfate +fold2_MD_idx002493,test,O=Cc1ccccc1,MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPLQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNNSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP,seq_5cb1c948159a9237,d-glucose +fold2_WT_idx002499,test,O=C(O)CCC(=O)C(=O)O,MGYTLWNDQIVKDEEVKIDKEDRGYQFGDGVYEVVKVYNGEMFTVNEHIDRLYASAEKIRITIPYTKDKFHQLLHELVEKNELNTGHIYFQVTRGTSPRAHQFPENTVKPVIIGYTKENPRPLENLEKGVKATFVEDIRWLRCDIKSLNLLGAVLAKQEAHEKGCYEAILHRNNTVTEGSSSNVFGIKDGILYTHPANNMILKGITRDVVIACANEINMPVKEIPFTTHEALKMDELFVTSTTSEITPVIEIDGKLIRDGKVGEWTRKLQKQFETKIPKPLHI,seq_ac98bc12233eb8cd,d-xylose +fold2_MD_idx002504,test,OCc1ccccc1,MKAAVVEQFKEPLKIKEVEKPTISYGEVLVRIKACGVCHTDLHAAHGDWPVKPKLPLIPGHEGVGIVEEVGPGVTHLKVGDRVGIPALYSACGHCDYCLSGQETLCEHQKNAGYSVDGGYAEYCRAAADYVVKIPDNLSFEEAAPIFCAGVTTYKALKVTGAKPGEWVAIYGIGGLGHVAVQYAKAMGLNVVAVDIGDEKLELAKELGADLVVNPLKEDAAKFMKEKVGGVHAAVVTAVSKPAFQSAYNSIRRGGACVLVGLPPEEMPIPIFDTVLNGIKIIGSIVGTRKDLQEALQFAAEGKVKTIIEVQPLEKINEVFDRMLKGQINGRVVLTLEDK,seq_f1fb3e892bf95079,o2 +fold2_WT_idx002504,test,NCCCC[C@H](N)C(=O)O,MVSLMFFSSASPLCSSPSKIPKASLDFEMKKLGGSTKLVRNVNLEKLKNNYLFPEINRRELEHIEKHPNVQLISLGTGDTTEPIPEQITSHMSNFAHGLSTVEGYRGYGLEQGNKTLRKAIAETFYRDLHVKSNEVFVSDGAQSDISRLQLLLGSNVTIAVQDPTFPAYIDSSVIIGQTGHFHEKTKKYQNVVYMPCGPNNSFFPDLAMTPRTDVIFFCSPNNPTGYVASRKQLHQLVDFAKTNGSIIIFDSAYAAFIEDGSPRSIYEIPGAREVAIEVSSFSKFAGFTGVRLGWSIIPDELLYSNGFPIINDFHRIVTTSFNGASNIAQAGGLACLSSGGLKEIRSVNNYYKENRKILMDTLVSLGLKVYGGVNAPYLWVHFKGSKSWDVFNEILENTHIITVPGSGFGPGGEEYLRISGFGRRDHIVEASKRLQNFFNTRTKHFTYLSSTSNTN,seq_1f5940ecc3e8eb04,o2 +fold2_WT_idx002506,test,N[C@@H](CCCC(=O)O)C(=O)O,MNYARFITAASAARNPSPIRTMTDILSRGPKSMISLAGGLPNPNMFPFKTAVITVENGKTIQFGEEMMKRALQYSPSAGIPELLSWLKQLQIKLHNPPTIHYPPSQGQMDLCVTSGSQQGLCKVFEMIINPGDNVLLDEPAYSGTLQSLHPLGCNIINVASDESGIVPDSLRDILSRWKPEDAKNPQKNTPKFLYTVPNGNNPTGNSLTSERKKEIYELARKYDFLIIEDDPYYFLQFNKFRVPTFLSMDVDGRVIRADSFSKIISSGLRIGFLTGPKPLIERVILHIQVSTLHPSTFNQLMISQLLHEWGEEGFMAHVDRVIDFYSNQKDAILAAADKWLTGLAEWHVPAAGMFLWIKVKGINDVKELIEEKAVKMGVLMLPGNAFYVDSSAPSPYLRASFSSASPEQMDVAFQVLAQLIKESL,seq_5cd8855e65726be0,"1,4-benzoquinone" +fold2_WT_idx002512,test,CC(C)C(=O)C(=O)O,MAAAALGQIWARKLLSVPWLLCGPRRYASSSFKAADLQLEMTQKPHKKPGPGEPLVFGKTFTDHMLMVEWNDKGWGQPRIQPFQNLTLHPASSSLHYSLQLFEGMKAFKGKDQQVRLFRPWLNMDRMLRSAMRLCLPSFDKLELLECIRRLIEVDKDWVPDAAGTSLYVRPVLIGNEPSLGVSQPTRALLFVILCPVGAYFPGGSVTPVSLLADPAFIRAWVGGVGNYKLGGNYGPTVLVQQEALKRGCEQVLWLYGPDHQLTEVGTMNIFVYWTHEDGVLELVTPPLNGVILPGVVRQSLLDMAQTWGEFRVVERTITMKQLLRALEEGRVREVFGSGTACQVCPVHRILYKDRNLHIPTMENGPELILRFQKELKEIQYGIRAHEWMFPV,seq_4761c8150dac0a0a,glycolate +fold2_MD_idx002512,test,OC1CCCCC1,MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPWQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNYSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP,seq_331c085ee1217c1c,glycolate +fold2_MD_idx002516,test,COc1ccc(CO)cc1,MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPWQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNYSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP,seq_331c085ee1217c1c,glycolate +fold2_WT_idx002518,test,O=C(O)C(=O)COP(=O)(O)O,MAQIFNFSSGPAMLPAEVLKQAQQELRDWNGLGTSVMEVSHRGKEFIQVAEEAEKDFRDLLNVPSNYKVLFCHGGGRGQFAAVPLNILGDKTTADYVDAGYWAASAIKEAKKYCTPNVFDAKVTVDGLRAVKPMREWQLSDNAAYMHYCPNETIDGIAIDETPDFGADVVVAADFSSTILSRPIDVSRYGVIYAGAQKNIGPAGLTIVIVREDLLGKANIACPSILDYSILNDNGSMFNTPPTFAWYLSGLVFKWLKANGGVAEMDKINQQKAELLYGVIDNSDFYRNDVAKANRSRMNVPFQLADSALDKLFLEESFAAGLHALKGHRVVGGMRASIYNAMPLEGVKALTDFMVEFERRHG,seq_976d1aa7159b7dde,glycolate +fold2_MD_idx002518,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPWQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNYSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP,seq_331c085ee1217c1c,glycolate +fold2_WT_idx002520,test,C[C@@H](N)C(=O)O,MIYDFTTKISRKNLGSLKWDLMYSQNPEVGNEVVPLSVADMEFKNPPELIEGLKKYLDETVLGYTGPTEEYKKTVKKWMKDRHQWDIETDWIINTAGVVPAVFNAVREFTKPGDGVIIITPVYYPFFMAIKNQERKIIECELLEKDGYYTIDFEKLEKLSKDKNNKALLFCSPHNPVGRVWKKDELQKIKDIVLKSDLMLWSDEIHFDLIMPGYEHTVFQSIDEQLADKTITFTAPSKTFNIAGMGMSNIIIKNPDIRERFTKSRDITSGMPFTTLGYKACEICYKECGKWLDGCIKVIDKNQRIVKDFFEVNHPEIKAPLIEGTYLQWIDFRALKMDHKAMEEFMIHKAQIFFDEGYIFGDGGIGFERINLAAPSSVIQESLERLNKALKDLKNRHLK,seq_b8c0e8b921cce6d9,glyoxylate +fold2_MD_idx002527,test,CC(=O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MHYLPVAIVTGATRGIGKAICQKLFQKGLSCIILGATKESIERTAIDRGQLQSGLSYQRQCAIAIDFKKWPHWLDYESYDGIEYFKDRPPLKQKYSTLFDPCNKWSNNERRYYVNLLINCAGLTQESLSVRTTASQIQDIMNVNFMSPVTMTNICIKYMMKSQRRWPELSGQSARPTIVNISSILHSGKMKVPGTSVYSASKAALSRFTEVLAAEMEPRNIRCFTISPGLVKGTDMIQNLPVEAKEMLERTIGASGTSAPAEIAEEVWSLYSRTALET,seq_0ebf0736dcfb27d8,2-hydroxyoctanoate +fold2_WT_idx002534,test,CCCC(=O)C(=O)[O-],MNYARFITAASAARNPSPIRTMTDILSRGPKSMISLAGGLPNPNMFPFKTAVITVENGKTIQFGEEMMKRALQYSPSAGIPELLSWLKQLQIKLHNPPTIHYPPSQGQMDLCVTSGSQQGLCKVFEMIINPGDNVLLDEPAYSGTLQSLHPLGCNIINVASDESGIVPDSLRDILSRWKPEDAKNPQKNTPKFLYTVPNGNNPTGNSLTSERKKEIYELARKYDFLIIEDDPYYFLQFNKFRVPTFLSMDVDGRVIRADSFSKIISSGLRIGFLTGPKPLIERVILHIQVSTLHPSTFNQLMISQLLHEWGEEGFMAHVDRVIDFYSNQKDAILAAADKWLTGLAEWHVPAAGMFLWIKVKGINDVKELIEEKAVKMGVLMLPGNAFYVDSSAPSPYLRASFSSASPEQMDVAFQVLAQLIKESL,seq_5cd8855e65726be0,beta-d-glucose +fold2_WT_idx002536,test,O=C(O)C(=O)Cc1ccc(O)cc1,MNYARFITAASAARNPSPIRTMTDILSRGPKSMISLAGGLPNPNMFPFKTAVITVENGKTIQFGEEMMKRALQYSPSAGIPELLSWLKQLQIKLHNPPTIHYPPSQGQMDLCVTSGSQQGLCKVFEMIINPGDNVLLDEPAYSGTLQSLHPLGCNIINVASDESGIVPDSLRDILSRWKPEDAKNPQKNTPKFLYTVPNGNNPTGNSLTSERKKEIYELARKYDFLIIEDDPYYFLQFNKFRVPTFLSMDVDGRVIRADSFSKIISSGLRIGFLTGPKPLIERVILHIQVSTLHPSTFNQLMISQLLHEWGEEGFMAHVDRVIDFYSNQKDAILAAADKWLTGLAEWHVPAAGMFLWIKVKGINDVKELIEEKAVKMGVLMLPGNAFYVDSSAPSPYLRASFSSASPEQMDVAFQVLAQLIKESL,seq_5cd8855e65726be0,beta-d-glucose +fold2_MD_idx002538,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSEKMVAIMKTKPGYGAELVEVDVPKPGPGEVLIKVLATSICGTDLHIYEWNEWAQSRIKPPQIMGHEVAGEVVEIGPGVEGIEVGDYVSVETHIVCGKCYACRRGQYHVCQNTKIFGVDTDGVFAEYAVVPAQNIWKNPKSIPPEYATLQSPLGNAVDTVLAGPISGKSVLITGAGPLGLLGIAVAKASGAYPVIVSEPSDFRRELAKKVGADYVINPFEEDVVKEVMDITDGNGVDVFLEFSGAPKALEQGLQAVTPAGRVSLLGLYPGKVTIDFNNLIIFKALTIYGITGRHLWETWYTVSRLLQSGKLNLDPIITHKYKGFDKYEEAFELMRAGKTGKVVFMLK,seq_8b6d56c265a7437c,beta-d-glucose +fold2_MD_idx002546,test,C[C@@H](O)[C@H](N)C(=O)O,MILVTGALGQIGTELVLALQEKYGNDKIIASDLKEPENYHCKFEKCDIRDIETYERINNENKIEIVYHLAAILSAAGEKNPELCHDVNYNGLENVLKTAKKYNQKLFCPSSIAVFGPDVPKEMTPQNVELNPKTVFGITKVKGEELCDTYFKEHGIDVRGIRYPGLISWKHKPSGGTTDYAVEMYFDAVESGKYECFVNRNTRLPMMFMDDAIRATLELMDAPLDSLNYHSNYNLSSMSFSAEELEKEISAHVDFNCLYKPDYRQDIADTWPISINDDDARKDWGWEPKFDISKMTEEMITNLRRLNE,seq_14f1d31940983274,beta-d-glucose +fold2_WT_idx002547,test,C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O,MILMIDNYDSFTYNLVQYLGELGEELVVKRNDSITIDEIEELSPDFLMISPGPCSPDEAGISLEAIKHFAGKIPIFGVCLGHQSIAQVFGGDVVRAERLMHGKTSDIEHDGKTIFEGLKNPLVATRYHSLIVKPETLPSCFTVTAQTKEGEIMAIRHNDLPIEGVQFHPESIMTSFGKEMLRNFIETYRKEVIA,seq_880c96e69d24fb53,beta-d-glucose +fold2_WT_idx002549,test,N,MILMIDNYDSFTYNLVQYLGELGEELVVKRNDSITIDEIEELSPDFLMISPGPCSPDEAGISLEAIKHFAGKIPIFGVCLGHQSIAQVFGGDVVRAERLMHGKTSDIEHDGKTIFEGLKNPLVATRYHSLIVKPETLPSCFTVTAQTKEGEIMAIRHNDLPIEGVQFHPESIMTSFGKEMLRNFIETYRKEVIA,seq_880c96e69d24fb53,beta-d-glucose +fold2_WT_idx002561,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSRRLNNILEHISIQGNDGETVRAVKRDVAMAALTNQFTMSVESMRQIMTYLLYEMVEGLEGRESTVRMLPSYVYKADPKRATGVFYALDLGGTNFRVLRVACKEGAVVDSSTSAFKIPKYALEGNATDLFDFIASNVKKTMETRAPEDLNRTVPLGFTFSFPVEQTKVNRGVLIRWTKGFSTKGVQGNDVIALLQAAFGRVSLKVNVVALCNDTVGTLISHYFKDPEVQVGVIIGTGSNACYFETASAVTKDPAVAARGSALTPINMESGNFDSKYRFVLPTTKFDLDIDDASLNKGQQALEKMISGMYLGEIARRVIVHLSSINCLPAALQTALGNRGSFESRFAGMISADRMPGLQFTRSTIQKVCGVDVQSIEDLRIIRDVCRLVRGRAAQLSASFCCAPLVKTQTQGRATIAIDGSVFEKIPSFRRVLQDNINRILGPECDVRAVLAKDGSGIGAAFISAMVVNDK,seq_7f29e7b4de885926,isovanillyl alcohol +fold2_MD_idx002568,test,C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,MGWSCLVTGAGGLLGQRIVRLLVEEKELKEIRALDKAFRPELREEFSKLQNRTKLTVLEGDILDEPFLKRACQDVSVVIHTACIIDVFGVTHRESIMNVNVKGTQLLLEACVQASVPVFIYTSSIEVAGPNSYKEIIQNGHEEEPLENTWPTPYPYSKKLAEKAVLAANGWNLKNGDTLYTCALRPTYIYGEGGRFLSASINEALNNNGILSSVGKFSTVNPVYVGNVAWAHILALRALRDPKKAPSVRGQFYYISDDTPHQSYDNLNYILSKEFGLRLDSRWSLPLTLMYWIGFLLEVVSFLLSPIYSYQPPFNRHTVTLSNSVFTFSYKKAQRDLAYKPLYSWEEAKQKTVEWVGSLVDRHKETLKSKTQ,seq_895808b9375f6c0f,d-galactose +fold2_MD_idx002572,test,C[C@H](O)C(=O)C1=Nc2c(O)nc(=N)[nH]c2NC1,MEGGLGRAVCLLTGASRGFGRTLAPLLASLLSPGSVLVLSARNDEALRQLEAELGAERSGLRVVRVPADLGAEAGLQQLLGALRELPRPKGLQRLLLINNAGSLGDVSKGFVDLSDSTQVNNYWALNLTSMLCLTSSVLKAFPDSPGLNRTVVNISSLCALQPFKGWALYCAGKAARDMLFQVLALEEPNVRVLNYAPGPLDTDMQQLARETSVDPDMRKGLQELKAKGKLVDCKVSAQKLLSLLEKDEFKSGAHVDFADK,seq_bdd46c26acfc5fa5,d-galactose +fold2_WT_idx002572,test,O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-],MSGASSSEQNNNSYETKTPNLRMSEKKCSWASYMTNSPTLIVMIGLPARGKTYVSKKLTRYLNWIGVPTKVFNLGVYRREAVKSYKSYDFFRHDNEEAMKIRKQCALVALEDVKAYLTEENGQIAVFDATNTTRERRDMILNFAEQNSFKVFFVESVCDDPDVIAANILEVKVSSPDYPERNRENVMEDFLKRIECYKVTYRPLDPDNYDKDLSFIKVINVGQRFLVNRVQDYIQSKIVYYLMNIHVQPRTIYLCRHGESEFNLLGKIGGDSGLSVRGKQFAQALRKFLEEQEITDLKVWTSQLKRTIQTAESLGVPYEQWKILNEIDAGVCEEMTYAEIEKRYPEEFALRDQEKYLYRYPGGESYQDLVQRLEPVIMELERQGNVLVISHQAVMRCLLAYFLDKGADELPYLRCPLHTIFKLTPVAYGCKVETIKLNVEAVNTHRDKPTNNFPKNQTPVRMRRNSFTPLSSSNTIRRPRNYSVGSRPLKPLSPLRAQDMQEGAD,seq_540217337c7333dd,d-galactose +fold2_WT_idx002576,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKRIGVLTSGGDSPGMNAAIRSVVRKAIYHGVEVYGVYHGYAGLIAGNIKKLEVGDVGDIIHRGGTILYTARCPEFKTEEGQKKGIEQLKKHGIEGLVVIGGDGSYQGAKKLTEHGFPCVGVPGTIDNDIPGTDFTIGFDTALNTVIDAIDKIRDTATSHERTYVIEVMGRHAGDIALWSGLAGGAETILIPEADYDMNDVIARLKRGHERGKKHSIIIVAEGVGSGVDFGRQIQEATGFETRVTVLGHVQRGGSPTAFDRVLASRLGARAVELLLEGKGGRCVGIQNNQLVDHDIAEALANKHTIDQRMYALSKELSI,seq_329ddc4a79815720,d-galactose +fold2_WT_idx002580,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MVRIYTLTLAPSLDSATITPQIYPEGKLRCTAPVFEPGGGGINVARAIAHLGGSATAIFPAGGATGEHLVSLLADENVPVATVEAKDWTRQNLHVHVEASGEQYRFVMPGAALNEDEFRQLEEQVLEIESGAILVISGSLPPGVKLEKLTQLISAAQKQGIRCIVDSSGEALSAALAIGNIELVKPNQKELSALVNRELTQPDDVRKAAQEIVNSGKAKRVVVSLGPQGALGVDSENCIQVVPPPVKSQSTVGAGDSMVGAMTLKLAENASLEEMVRFGVAAGSAATLNQGTRLCSHDDTQKIYAYLSR,seq_3c6948210aa043ae,d-galactose +fold2_MD_idx002593,test,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,MFNSDNLRLDGKCAIITGAGAGIGKEIAITFATAGASVVVSDINADAANHVVDEIQQLGGQAFACRCDITSEQELSALADFAISKLGKVDILVNNAGGGGPKPFDMPMADFRRAYELNVFSFFHLSQLVAPEMEKNGGGVILTITHMAAENKNINMTSYASSKAAASHLVRNMAFDLGEKNIRVNGIAPGAILTDALKSVITPEIEQKMLQHTPIRRLGQPQDIANAALFLCSPAASWVSGQILTVSGGGVQELN,seq_a25212cfbbbdb09e,d-galactose +fold2_WT_idx002596,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MAEAASCARKGTKYAEGTQPFTVLIEGNIGSGKTTYLNHFEKYKNDICLLTEPVEKWRNVNGVNLLELMYKDPKKWAMPFQSYVTLTMLQSHTAPTNKKLKIMERSIFSARYCFVENMRRNGSLEQGMYNTLEEWYKFIEESIHVQADLIIYLRTSPEVAYERIRQRARSEESCVPLKYLQELHELHEDWLIHQRRPQSCKVLVLDADLNLENIGTEYQRSESSIFDAISSNQQPSPVLVSPSKRQRVAR,seq_1f19fbbdf3222d5e,d-galactose +fold2_WT_idx002605,test,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MAEVVAVDVGATWVRMAIVRGGVIEAIKRERNPGTEEGLERVLQGLAEGLGIDRGRVEKVGAASIGPLDLRRGYIVGSPNIKSHIVRLSTILKRLFPKSKVAIANDAVAAAWGEYLLGRLAGTPDLGYITMSTGVGGGFVVGGRLLLGSRGNAHEVGHIVVDMGWEGGRCGCGGTGHWEAIAGGRWIPRTSSVLARGWRGPETSLYRAALEGRVGSAREVFEAAAVGDDFALHVIDYIARASAAGIASVKAAYDVDAVIIGGSVYLNNRRMLRPLIERHLAAYAPFSSRIEVVDASFGDNEGVMGAYAIAYRNPEDLPIF,seq_9ce38a2e193ba130,d-galactose +fold2_MD_idx002605,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MSLSVAIIGPGAVGTTIAYELQQSLPHTTLIGRHAKTITYYTVPHAPAQDIVVKGYEDVTNTFDVIIIAVKTHQLDAVIPHLTYLAHEDTLIILAQNGYGQLEHIPFKNVCQAVVYISGQKKGDVVTHFRDYQLRIQDNALTRQFRDLVQDSQIDIVLEANIQQAIWYKLLVNLGINSITLLGRQTVAIMHNPEIRILCRQLLLDGCRVAQAEGLNFSEQTVDTIMTIYQGYPDEMGTSMYYDIVHQQPLEVEAIQGFIYRRAREHNLDTPYLDTIYSFLRAYQQNEGHHHHHH,seq_6595cfea347aeecf,d-galactose +fold2_WT_idx002609,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MLDDRARMEAAKKEKVEQILAEFQLQEEDLKKVMRRMQKEMDRGLRLETHEEASVKMLPTYVRSTPEGSEVGDFLSLDLGGTNFRVMLVKVGEGEEGQWSVKTKHQMYSIPEDAMTGTAEMLFDYISECISDFLDKHQMKHKKLPLGFTFSFPVRHEDIDKGILLNWTKGFKASGAEGNNVVGLLRDAIKRRGDFEMDVVAMVNDTVATMISCYYEDHQCEVGMIVGTGCNACYMEEMQNVELVEGDEGRMCVNTEWGAFGDSGELDEFLLEYDRLVDESSANPGQQLYEKLIGGKYMGELVRLVLLRLVDENLLFHGEASEQLRTRGAFETRFVSQVESDTGDRKQIYNILSTLGLRPSTTDCDIVRRACESVSTRAAHMCSAGLAGVINRMRESRSEDVMRITVGVDGSVYKLHPSFKERFHASVRRLTPSCEITFIESEEGSGRGAALVSAVACKKACMLGQ,seq_358d3e71f162a889,methyl alpha-d-galactopyranoside +fold2_WT_idx002610,test,OC[C@H]1O[C@@](O)(CO)[C@@H](O)[C@@H](O)[C@@H]1O,MLDDRARMEAAKKEKVEQILAEFQLQEEDLKKVMRRMQKEMDRGLRLETHEEASVKMLPTYVRSTPEGSEVGDFLSLDLGGTNFRVMLVKVGEGEEGQWSVKTKHQMYSIPEDAMTGTAEMLFDYISECISDFLDKHQMKHKKLPLGFTFSFPVRHEDIDKGILLNWTKGFKASGAEGNNVVGLLRDAIKRRGDFEMDVVAMVNDTVATMISCYYEDHQCEVGMIVGTGCNACYMEEMQNVELVEGDEGRMCVNTEWGAFGDSGELDEFLLEYDRLVDESSANPGQQLYEKLIGGKYMGELVRLVLLRLVDENLLFHGEASEQLRTRGAFETRFVSQVESDTGDRKQIYNILSTLGLRPSTTDCDIVRRACESVSTRAAHMCSAGLAGVINRMRESRSEDVMRITVGVDGSVYKLHPSFKERFHASVRRLTPSCEITFIESEEGSGRGAALVSAVACKKACMLGQ,seq_358d3e71f162a889,sn-glycerol 3-phosphate +fold2_MD_idx002611,test,OC1OC[C@@H](O)[C@H](O)[C@H]1O,MALRWGIVSVGLISSDFTAVLQTLPRSEHQVVAVADRDLSRAKEFAQKHDIPKAYGSYEELAKDPNVEVAYVGTQHPQHKAAVMLCLAAGKAVLCEKPMGVNAAEVREMVTEARSRGLFLMEAIWTRFFPASEALRSVLAQGTLGDLRVARAEFGKNLTHVPRAVDWAQAGGALLDLGIYCVQFISMVFGGQKPEKISVMGRRHETGVDDTVTVLLQYPGEVHGSFTCSITAQLSNTASVSGTKGMAQLLNPCWCPTELVVKGEHKEFLLPPVPKNCNFDNGAGMSYEAKHVRECLRKGLKESPVIPLVESELLADILEEVRRAIGVTFPQDKH,seq_b51314b0b0190072,1-butanol +fold2_WT_idx002611,test,N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,MLDDRARMEAAKKEKVEQILAEFQLQEEDLKKVMRRMQKEMDRGLRLETHEEASVKMLPTYVRSTPEGSEVGDFLSLDLGGTNFRVMLVKVGEGEEGQWSVKTKHQMYSIPEDAMTGTAEMLFDYISECISDFLDKHQMKHKKLPLGFTFSFPVRHEDIDKGILLNWTKGFKASGAEGNNVVGLLRDAIKRRGDFEMDVVAMVNDTVATMISCYYEDHQCEVGMIVGTGCNACYMEEMQNVELVEGDEGRMCVNTEWGAFGDSGELDEFLLEYDRLVDESSANPGQQLYEKLIGGKYMGELVRLVLLRLVDENLLFHGEASEQLRTRGAFETRFVSQVESDTGDRKQIYNILSTLGLRPSTTDCDIVRRACESVSTRAAHMCSAGLAGVINRMRESRSEDVMRITVGVDGSVYKLHPSFKERFHASVRRLTPSCEITFIESEEGSGRGAALVSAVACKKACMLGQ,seq_358d3e71f162a889,1-butanol +fold2_WT_idx002613,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MTSTGPETSETPGATTQRHGFGIDVGGSGIKGGIVDLDTGQLIGDRIKLLTPQPATPLAVAKTIAEVVNGFGWRGPLGVTYPGVVTHGVVRTAANVDKSWIGTNARDTIGAELGGQQVTILNDADAAGLAETRYGAGKNNPGLVVLLTFGTGIGSAVIHNGTLIPNTEFGHLEVGGKEAEERAASSVKEKNDWTYPKWAKQVIRVLIAIENAIWPDLFIAGGGISRKADKWVPLLENRTPVVPAALQNTAGIVGAAMASVADTTH,seq_9df64464fd774b88,o2 +fold2_MD_idx002627,test,CC(=O)c1ccccc1O,MGEIESYCNKELGPLPTKAPTLSKNVLDLFSLKGKVASVTGSSGGIGWAVAEAYAQAGADVAIWYNDHPADEKAEHLQKTYGVHSKAYKCNISDPKSVEETISQQEKDFGTIDVFVANAGVTWTQGPEIDVDNYDSWNKIISVDLNGVYYCSHNIGKIFKKNGKGSLIITSSISGKIVNIPQLQAPYNTAKAACTHLAKSLAIEWAPFARVNTISPGYIDTDITDFASKDMKAKWWQLTPLGREGLTQELVGGYLYLASNASTFTTGSDVVIDGGYTCP,seq_d93aa97eeb5bc8a9,catechol +fold2_MD_idx002632,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MGEIESYCNKELGPLPTKAPTLSKNVLDLFSLKGKVASVTGSSGGIGWAVAEAYAQAGADVAIWYNSHPADEKAEHLQKTYGVHSKAYKCNISDPKSVEETISQQEKDFGTIDVFVANAGVTWTQGPEIDVDNYDSWNKIISVDLNGVYYCSHNIGKIFKKNGKGSLIITSSISGKIVNIPQLQAPYNTAKAACTHLAKSLAIEWAPFARVNTISPGYIDTDITDFASKDMKAKWWQLTPLGREGLTQELVGGYLYLASNASTFTTGSDDVIDGGYTCP,seq_a3799950cac3e1e7,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold2_WT_idx002632,test,Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O,MIVTQIAGKIQVIFGPMFSGKTTELIRRIKRFNFANKKCLLIKYSKDTRYNDNIDKSFLVTHDKQNYQAFPCSILEDVKEQAQNYDVIGIDEGQFFPDVVQFSEDLANQGKTVIIAALDGTFQRKPFQSVIDLVSKAEYITKLTAVCMVCYNEAAFSKRIVESDDIELIGGIDKYISVCRGCYNSDQNEGNSTKPSKTARHSHSQSAPSVAPLAVNINPDDHLNNDY,seq_65f38cf9326528ca,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold2_MD_idx002635,test,O=C/C=C/c1ccc(O)cc1,MGIMEAERKTTGWAARDPSGILSPYTYTLRETGPEDVNIRIICCGICHTDLAQTKNDLGMSNYPMVPGHEVVGEVVEVGSDVSKFTVGDIVGVGCLVGCCGGCSPCERDLEQYCPKKIWSYNDVYINGQPTQGGFAKATVVHQKFVVKIPEGMAVEQAAPLLCAGVTVYSPLSHFGLKQPGLRGGILGLGGVGHMGVKIAKAMGHHVTVISSSNKKREEALQDLGADDYVIGSDQAKMSELADSLDYVIDTVPVHHALEPYLSLLKLDGKLILMGVINNPLQFLTPLLMLGRKVITGSFIGSMKETEEMLEFCKEKGLSSIIEVVKMDYVNTAFERLEKNDVRYRFVVDVEGSNLDA,seq_f7a6e04e5b7d26e6,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold2_WT_idx002647,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKTKFCTGGEAEPSPLGLLLSCGSGSAAPAPGVGQQRDAASDLESKQLGGQQPPLALPPPPPLPLPLPLPQPPPPQPPADEQPEPRTRRRAYLWCKEFLPGAWRGLREDEFHISVIRGGLSNMLFQCSLPDTTATLGDEPRKVLLRLYGAILQMRSCNKEGSEQAQKENEFQGAEAMVLESVMFAILAERSLGPKLYGIFPQGRLEQFIPSRRLDTEELSLPDISAEIAEKMATFHGMKMPFNKEPKWLFGTMEKYLKEVLRIKFTEESRIKKLHKLLSYNLPLELENLRSLLESTPSPVVFCHNDCQEGNILLLEGRENSEKQKLMLIDFEYSSYNYRGFDIGNHFCEWMYDYSYEKYPFFRANIRKYPTKKQQLHFISSYLPAFQNDFENLSTEEKSIIKEEMLLEVNRFALASHFLWGLWSIVQAKISSIEFGYMDYAQARFDAYFHQKRKLGV,seq_8632ab695e0832c9,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold2_WT_idx002648,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKVGIDAGGTLIKIVQEQDNQRTFKTELTKNIDQVVEWLNQQQIEKLCLTGGNAGVIAENINIPAQIFVEFDAASQGLGILLKEQGHDLADYIFANVGTGTSLHYFDGQSQRRVGGIGTGGGMIQGLGYLLSQITDYKQLTDMAQHGDRNTIDLKVRHIYKDTEPPIPGDLTAANFGHVLHHLDADFTPSNKLAAVIGVVGEVVTTMAITVAREFKTENIVYIGSSFHNNALLRKVVEDYTVLRGCKPYYVENGAFSGAIGALYLEK,seq_f084193f51c48d10,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold2_WT_idx002653,test,CC(C)(CO)[C@@H](O)C(O)=NCCC(=O)[O-],MSRLSEPSPYVEFDRRQWRALRMSTPLALTEEELVGLRGLGEQIDLLEVEEVYLPLARLIHLQVAARQRLFAATAEFLGEPQQNPDRPVPFIIGVAGSVAVGKSTTARVLQALLARWDHHPRVDLVTTDGFLYPNAELQRRNLMHRKGFPESYNRRALMRFVTSVKSGSDYACAPVYSHLHYDIIPGAEQVVRHPDILILEGLNVLQTGPTLMVSDLFDFSLYVDARIEDIEQWYVSRFLAMRTTAFADPESHFHHYAAFSDSQAVVAAREIWRTINRPNLVENILPTRPRATLVLRKDADHSINRLRLRKL,seq_f133f2e9dc7c1db2,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold2_WT_idx002655,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSIKEQTLMTPYLQFDRNQWAALRDSVPMTLSEDEIARLKGINEDLSLEEVAEIYLPLSRLLNFYISSNLRRQAVLEQFLGTNGQRIPYIISIAGSVAVGKSTTARVLQALLSRWPEHRRVELITTDGFLHPNQVLKERGLMKKKGFPESYDMHRLVKFVSDLKSGVPNVTAPVYSHLIYDVIPDGDKTVVQPDILILEGLNVLQSGMDYPHDPHHVFVSDFVDFSIYVDAPEDLLQTWYINRFLKFREGAFTDPDSYFHNYAKLTKEEAIKTAMTLWKEINWLNLKQNILPTRERASLILTKSANHAVEEVRLRK,seq_8b231fff106e0371,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold2_WT_idx002658,test,N[C@@H](CCO)C(=O)O,MVKVYAPASSANMSVGFDVLGAAVTPVDGALLGDVVTVEAAETFSLNNLGRFADKLPSEPRENIVYQCWERFCQELGKQIPVAMTLEKNMPIGSGLGSSACSVVAALMAMNEHCGKPLNDTRLLALMGELEGRISGSIHYDNVAPCFLGGMQLMIEENDIISQQVPGFDEWLWVLAYPGIKVSTAEARAILPAQYRRQDCIAHGRHLAGFIHACYSRQPELAAKLMKDVIAEPYRERLLPGFRQARQAVAEIGAVASGISGSGPTLFALCDKPETAQRVADWLGKNYLQNQEGFVHICRLDTAGARVLEN,seq_a1c808315873263f,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold2_WT_idx002662,test,CC(C)OC(=O)[C@@H](N)CCO,MVKVYAPASSANMSVGFDVLGAAVTPVDGALLGDVVTVEAAETFSLNNLGRFADKLPSEPRENIVYQCWERFCQELGKQIPVAMTLEKNMPIGSGLGSSACSVVAALMAMNEHCGKPLNDTRLLALMGELEGRISGSIHYDNVAPCFLGGMQLMIEENDIISQQVPGFDEWLWVLAYPGIKVSTAEARAILPAQYRRQDCIAHGRHLAGFIHACYSRQPELAAKLMKDVIAEPYRERLLPGFRQARQAVAEIGAVASGISGSGPTLFALCDKPETAQRVADWLGKNYLQNQEGFVHICRLDTAGARVLEN,seq_a1c808315873263f,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold2_WT_idx002667,test,O=P(O)(O)OC[C@H]1O[C@@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O,MSIQENISSLQLRSWVSKSQRDLAKSILIGAPGGPAGYLRRASVAQLTQELGTAFFQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSIIATIGPASRSVERLKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESFAGSPLSYRPVAIALDTKGPEIRTGILQGGPESEVELVKGSQVLVTVDPAFRTRGNANTVWVDYPNIVRVVPVGGRIYIDDGLISLVVQKIGPEGLVTQVENGGVLGSRKGVNLPGAQVDLPGLSEQDVRDLRFGVEHGVDIVFASFVRKASDVAAVRAALGPEGHGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGIEIPAEKVFLAQKMMIGRCNLAGKPVVCATQMLESMITKPRPTRAETSDVANAVLDGADCIMLSGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELRRAAPLSRDPTEVTAIGAVEAAFKCCAAAIIVLTTTGRSAQLLSRYRPRAAVIAVTRSAQAARQVHLCRGVFPLLYREPPEAIWADDVDRRVQFGIESGKLRGFLRVGDLVIVVTGWRPGSGYTNIMRVLSIS,seq_ec3c3834026fe2ac,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold2_MD_idx002668,test,O=C(O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MKRLLVTGAAGQLGRVMRERLAPMAEILRLADLSPLDPPGPNEECVQCDLADANAVNAMVAGCDGIVHLGGISVEKPFEQILQGNIIGLYNLYEAARAHGQPRIVFASSNHTIGYYPQTERLGPDVPARPDGLYGVSKCFGENLARMYFDKFGQETALVRIGSCTPEPNNYRMLSTWFSHDDFVSLIEAVFRAPVLGCPVVWGASANDAGWWDNSHLGFLGWKPKDNAEAFRRKITETTPPPDPNDALVRFQGGTFVDNPIFKQS,seq_4d3e5fd62fe19f59,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold2_WT_idx002668,test,C=C(OP(=O)(O)O)C(=O)O,MSRLERLTSLNVVAGSDLRRTSIIGTIGPKTNNPETLVALRKAGLNIVRMNFSHGSYEYHKSVIDNARKSEELYPGRPLAIALDTKGPEIRTGTTTNDVDYPIPPNHEMIFTTDDKYAKACDDKIMYVDYKNITKVISAGRIIYVDDGVLSFQVLEVVDDKTLKVKALNAGKICSHKGVNLPGTDVDLPALSEKDKEDLRFGVKNGVHMVFASFIRTANDVLTIREVLGEQGKDVKIIVKIENQQGVNNFDEILKVTDGVMVARGDLGIEIPAPEVLAVQKKLIAKSNLAGKPVICATQMLESMTYNPRPTRAEVSDVGNAILDGADCVMLSGETAKGNYPINAVTTMAETAVIAEQAIAYLPNYDDMRNCTPKPTSTTETVAASAVAAVFEQKAKAIIVLSTSGTTPRLVSKYRPNCPIILVTRCPRAARFSHLYRGVFPFVFEKEPVSDWTDDVEARINFGIEKAKEFGILKKGDTYVSIQGFKAGAGHSNTLQVSTV,seq_93596ffc9f4e4fbf,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold2_MD_idx002671,test,O=C([O-])[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O,MLNRLLVTGAAGGVGSAIRPHLGTLAHEVRLSDIVDLGAAEAHEEIVACDLADAQAVHDLVKDCDGIIHLGGVSVERPWNDILQANIIGAYNLYEAARNLGKPRIVFASSNHVIGYYPRTTRIDTEVPRRPDSLYGLSKCFGEDLASLYYHKFDIETLNIRIGSCFPKPKDVRMIATWLSVDDFMRLMKRAFVAPKLGCTVVYGASANTESWWDNDKSAFLGWVPQDSSEIWREEIEQQAGEIDPDDPAVIYQGGKFVAAGHPDDAE,seq_9a1b77579eec6265,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold2_WT_idx002673,test,[Mg+2],MDPNSTVSGDGQATAAIEHRSFARIGFLGNPSDVYFGRTISLTIGNFWASVKLEPSEHLVIKPHPFHDLVQFTSLDHLLNRLQNEGYYGGVRLLMAICKVFRNYCKENDIQLHQANFSLSYDTNIPRQTGLSGSSAIVSAALNCLLDFYNVRHLIKVQVRPNIVLSAEKELGIVAGLQDRVAQVYGGLVHMDFSKEHMDKLGHGIYTPMDISLLPPLHLIYAENPSDSGKVHSMVRQRWLDGDEFIISSMKEVGSLAEEGRTALLNKDHSKLVELMNLNFDIRRRMFGDECLGAMNIEMVEVARRVGAASKFTGSGGAVVVFCPEGPSQVKLLEEECRKAGFTLQPVKIAPSCLNDSDIQTL,seq_60214d29687ae1d6,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold2_WT_idx002675,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MQKQHNVVAGVDMGATHIRFCLRTAEGETLHCEKKRTAEVIAPGLVSGIGEMIDEQLRRFNARCHGLVMGFPALVSKDKRTIISTPNLPLTAADLYDLADKLENTLNCPVEFSRDVNLQLSWDVVENRLTQQLVLAAYLGTGMGFAVWMNGAPWTGAHGVAGELGHIPLGDMTQHCACGNPGCLETNCSGMALRRWYEQQPRNYPLRDLFVHAENAPFVQSLLENAARAIATSINLFDPDAVILGGGVMDMPAFPRETLVAMTQKYLRRPLPHQVVRFIAASSSDFNGAQGAAILAHQRFLPQFCAKAP,seq_bf3f7b39bf8f72ec,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold2_MD_idx002679,test,C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRFGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY,seq_6c4d3de85afb1d8d,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold2_WT_idx002681,test,CC(O)=N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,MTETSISGLRGPKSMYFMEIVDVSSQESSVLSSIVESFTSAVSASNLGVYSDEVLCDIKSSLKENSPITMLPNYNVSPTGDEHGQYLVIDLGGSTLRIAVVDISKPHPNLSRSERITIVVEKSWIIGNDFKRIDGEFFKYIGSKINEILMGQNVIDVKSVINTGITWSFPLETTDYNRGKIKHVSKGYTVGEDIYDKDLKMVLEDTLRQEYGLTLDVQSILNDSLAVYSAGCFIDSKMKLAMVLGTGINMCCSLKRSSDIHPSKMLADATLFNCELSLFGQNLCKDFATKYDIIIDKRFAGLSHHFKTFMEPDPITKTLFQPHELMTSGRYLPELTRLVVVDLIEAGEIFQNVDHQQMYQEYGGFSGELICFVHENDDYDDIHDKLCKAYGWTTVGLSDIVCLKEVVSCIIKRAAFIVANAIIAFFKLLGSDELGGDVTIGYVGSVLNYFHKYRRLIVEYVNSAEEAKGIKVDLKLIENSSIIGAAIGAAYHK,seq_f7967035194ee544,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold2_WT_idx002682,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MAALRQPQVAELLAEARRAFREEFGAEPELAVSAPGRVNLIGEHTDYNQGLVLPMALELMTVLVGSPRKDGLVSLLTTSEGADEPQRLQFPLPTAQRSLEPGTPRWANYVKGVIQYYPAAPLPGFSAVVVSSVPLGGGLSSSASLEVATYTFLQQLCPDSGTIAARAQVCQQAEHSFAGMPCGIMDQFISLMGQKGHALLIDCRSLETSLVPLSDPKLAVLITNSNVRHSLASSEYPVRRRQCEEVARALGKESLREVQLEELEAARDLVSKEGFRRARHVVGEIRRTAQAAAALRRGDYRAFGRLMVESHRSLRDDYEVSCPELDQLVEAALAVPGVYGSRMTGGGFGGCTVTLLEASAAPHAMRHIQEHYGGTATFYLSQAADGAKVLCL,seq_4ed15c4d0abe9eca,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold2_WT_idx002687,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MTEPIFMVGARGCGKTTVGRELARALGYEFVDTDIFMQHTSGMTVADVVAAEGWPGFRRRESEALQAVATPNRVVATGGGMVLLEQNRQFMRAHGTVVYLFAPAEELALRLQASPQAHQRPTLTGRPIAEEMEAVLREREALYQDVAHYVVDATQPPAAIVCELMQTMRLPAA,seq_c24388db5aa2ac27,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold2_MD_idx002691,test,C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12,MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRDGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY,seq_5346ac6279862ef3,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold2_WT_idx002692,test,Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1,MKIAIFGTVGAGKSTISAEISKKLGYEIFKEPVEENPYFEQYYKDLKKTVFKMQIYMLTARSKQLKQAKNLENIIFDRTLLEDPIFMKVNYDLNNVDQTDYNTYIDFYNNVVLENLKIPENKLSFDIVIYLRVSTKTAISRIKKRGRSEELLIGEEYWETLNKNYEEFYKQNVYDFPFFVVDAELDVKTQIELIMNKLNSIKNPN,seq_69f194e7687ebc7d,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold2_MD_idx002693,test,C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTNRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY,seq_50a728d3f099c8ec,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold2_WT_idx002695,test,O=P([O-])([O-])[O-],MSVKRRDHILIPKNPDAPLPSLKIEEVGECTIDNIYASPEPFVNGMTMKLSAVKNHGIERDSGEVELAGPMEKIFYNPETTKVAIVTCGGLCPGLNNVIRGLVLNLYNRYHVNNIFGLRWGYEGLVPELSEVQRLTPEIVSDIHQKGGSILGTSRGAQSPEVMAQFLIDNNFNILFTLGGDGTLRGANAINKELRRRKVPITVVGIPKTIDNDICYTDSTFGFQTAVGLSQEAINAVHSEAKSAKNGIGIVRLMGRDAGFIALYASLANGDANLVLIPEIDIPITQICEFVGKRIMSKGHVVIVVAEGALQNQKPKDLDLGTDKSGNILHWDSINYLRDSITKYLKSIGIEEHTIKFVDPSYMIRSAPCSAADAHFCMCLANAAVHVAMAGKTGLVICHHHNNFVSVPIDRTSYYIKRVNTDGPLYTMMTAIEKPK,seq_7f908e7a31f2acea,syringaldazine +fold2_WT_idx002696,test,O=P([O-])([O-])OP(=O)([O-])[O-],MSVKRRDHILIPKNPDAPLPSLKIEEVGECTIDNIYASPEPFVNGMTMKLSAVKNHGIERDSGEVELAGPMEKIFYNPETTKVAIVTCGGLCPGLNNVIRGLVLNLYNRYHVNNIFGLRWGYEGLVPELSEVQRLTPEIVSDIHQKGGSILGTSRGAQSPEVMAQFLIDNNFNILFTLGGDGTLRGANAINKELRRRKVPITVVGIPKTIDNDICYTDSTFGFQTAVGLSQEAINAVHSEAKSAKNGIGIVRLMGRDAGFIALYASLANGDANLVLIPEIDIPITQICEFVGKRIMSKGHVVIVVAEGALQNQKPKDLDLGTDKSGNILHWDSINYLRDSITKYLKSIGIEEHTIKFVDPSYMIRSAPCSAADAHFCMCLANAAVHVAMAGKTGLVICHHHNNFVSVPIDRTSYYIKRVNTDGPLYTMMTAIEKPK,seq_7f908e7a31f2acea,syringaldazine +fold2_WT_idx002700,test,CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO,MDPAGGPRGVLPRPCRVLVLLNPRGGKGKALQLFRSHVQPLLAEAEISFTLMLTERRNHARELVRSEELGRWDALVVMSGDGLMHEVVNGLMERPDWETAIQKPLCSLPAGSGNALAASLNHYAGYEQVTNEDLLTNCTLLLCRRLLSPMNLLSLHTASGLRLFSVLSLAWGFIADVDLESEKYRRLGEMRFTLGTFLRLAALRTYRGRLAYLPVGRVGSKTPASPVVVQQGPVDAHLVPLEEPVPSHWTVVPDEDFVLVLALLHSHLGSEMFAAPMGRCAAGVMHLFYVRAGVSRAMLLRLFLAMEKGRHMEYECPYLVYVPVVAFRLEPKDGKGVFAVDGELMVSEAVQGQVHPNYFWMVSGCVEPPPSWKPQQMPPPEEPL,seq_803e021683ba0a00,syringaldazine +fold2_WT_idx002703,test,NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O,MAKMRISPELKKLIEKYRCVKDTEGMSPAKVYKLVGENENLYLKMTDSRYKGTTYDVEREKDMMLWLEGKLPVPKVLHFERHDGWSNLLMSEADGVLCSEEYEDEQSPEKIIELYAECIRLFHSIDISDCPYTNSLDSRLAELDYLLNNDLADVDCENWEEDTPFKDPRELYDFLKTEKPEEELVFSHGDLGDSNIFVKDGKVSGFIDLGRSGRADKWYDIAFCVRSIREDIGEEQYVELFFDLLGIKPDWEKIKYYILLDELF,seq_32ff265475ac4f7f,syringaldazine +fold2_MD_idx002707,test,C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRDGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY,seq_5346ac6279862ef3,syringaldazine +fold2_MD_idx002709,test,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRDGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY,seq_5346ac6279862ef3,syringaldazine +fold2_MD_idx002710,test,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYPPWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY,seq_77b1f5dd6e52c3cb,syringaldazine +fold2_MD_idx002711,test,C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYPPWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY,seq_77b1f5dd6e52c3cb,syringaldazine +fold2_MD_idx002717,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MFEIKKICCIGAGYVGGPTCSVIAHMCPEIRVTVVDVNESRINAWNSPTLPIYEPGLKEVVESCRGKNLFFSTNIDDAIKEADLVFISVNTPTKTYGMGKGRALDLKYIEACARRIVQNSNGYKIVTEKSTVPVRAAESIRRIFDANTKPNLNLQVLSNPEFLAEGTAIKDLKNPDRVLIGGDETPEGQRAVQALCAVYEHWVPREKILTTNTWSSELSKLAANAFLAQRISSINSISALCEATGADVEEVATAIGMDQRIGNKFLKASVGFGGSCFQKDVLNLVYLCEALNLPEVARYWQQVIDMNDYQRRRFASRIIDSLFNTVTDKKIAILGFAFKKDTGDTRESSSIYISKYLMDEGAHLHIYDPKVPREQIVVDLSHPGVSEDDQVSRLVTISKDPYEACDGAHAVVICTEWDMFKELDYERIHKKMLKPAFIFDGRRVLDGLHNELQTIGFQIETIGKKVSSKRIPYAPSGEIPKFSLQDPPNKKPKV,seq_a999b5c159085c5d,syringaldazine +fold2_MD_idx002721,test,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MFEIKKICCIGAGYVGGPTCSVIAHMCPEIRVTVVDVNESRINAWNSPTLPIYEPGLKEVVESCRGKNLFFSTNIDDAIKEADLVFISVNTPTKTYGMGKGRAADLKYIEACARRIVQNSNGYKIVTEKSTVPVRAAESIRRIFDANTKPNLNLQVLSNPEFLAEGTAIKDLKNPDRVLIGGDETPEGQRAVQALCAVYEHWVPREKILTTNTWSSELSKLQANAFLAQRISGINSISALCEATGADVEEVATAIGMDQRIGNKFLKASVGFGGSCFQKDVLNLVYLCEALNLPEVARYWQQVIDMNDYQRRRFASRIIDSLFNTVTDKKIAILGFAFKKDTGDTRESSSIYISKYLMDEGAHLHIYDPKVPREQIVVDLSHPGVSEDDQVSRLVTISKDPYEACDGAHAVVICTEWDMFKELDYERIHKKMLKPAFIFDGRRVLDGLHNELQTIGFQIETIGKKVSSKRIPYAPSGEIPKFSLQDPPNKKPKV,seq_a55d191571459c31,syringaldazine +fold2_WT_idx002724,test,CC(=O)[O-],MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,seq_fc9c390fcb890e36,syringaldazine +fold2_MD_idx002726,test,CCCCO,MTHLNIANRVDSFFIPCVTLFGPGCARETGVRARSLGARKALIVTDAGLHKMGLSEVVAGHIREAGLQAVIFPGAEPNPTDVNVHDGVKLFEREECDFIVSLGGGSSHDCAKGIGLVTAGGGHIRDYEGIDKSTVPMTPLISINTTAGTAAEMTRFCIITNSSNHVKMAIVDWRCTPLIAIDDPSLMVAMPPALTAATGMDALTHAIEAYVSTAATPITDACAEKAIVLIAEWLPKAVANGDSMEARAAMCYAQYLAGMAFNNASLGYVHAMAHQLGGFYNLPHGVCNAILLPHVSEFNLIAAPERYARIAELLGENIGGLSAHDAAKAAVSAIRTLSTSIGIPAGLAGLGVKADDHEVMASNAQKDACMLTNPRKATLAQVMAIFAAAM,seq_0a508ae4357324bd,syringaldazine +fold2_WT_idx002729,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MADILKSVKRIVVKVGSSILVDNQEIAAHRIEALCQFIADLQTKYEVILVTSGAVAAGYTKKEMDKSYVPNKQALASMGQPLLMHMYYTELQKHGILCAQMLLAAYDLDSRKRTINAHNTIEVLISHKVIPIINENDATALEELVFGDNDRLSALVAHHFKANLLVILSDIDGYYTENPRTSTNATIRSVVHELSPDDLVAEATPNNRFATGGIVTKLQAAQFLLERGGKMYLSSGFHLEKARQFLLGGSHEIGTLFYSRVSS,seq_1e942c10de005511,syringaldazine +fold2_MD_idx002733,test,COC1=C[C@]23CCN(C)[C@H](Cc4ccc(OC)c(O)c42)C3=CC1=O,MPETCPNTVTKRRCAVVTGGNKGIGFEICKQLSSNGIMVVLTCRDVTKGHEAVEKLKNSNHENVVFHQLDVTDPIATMSSLADFIKTHFGKLDILVNNAGVAGFSVAADRFKAMISDIGEDSEELVKIYEKPEAQELMSETYELAEECLKINYNGVKSVTEVLIPLLQLSDSPRIVNVSSSTGSLKYVSNETALEILGDGDALTEERIDMVVNMLLKDFKENLIETNGWPSFGAAYTTSKACLNAYTRVLANKIPKFQVNCVCPGLVKTEMNYGIGNYTAEEGAEHVVRIALFPDDGPSGFFYDCSELSAF,seq_6d2af29b252f78c7,"2,6-dimethoxyphenol" +fold2_MD_idx002737,test,COC1=C[C@]23CCN(C)[C@H](Cc4ccc(OC)c(O)c42)C3=CC1=O,MPETCPNTVTKRRCAVVTGGNKGIGFEICKQLSSNGIMVVLTCRDVTKGHEAVEKLKNSNHENVVFHQLDVTDPIATMSSLADFIKTHFGKLDILVNNAGVAGFSADADRFKAMISDIGEDSEELVKIYEKPEAQELMSETYELAEECLKINYNGVKSVTEVLIPLLQLSDSPRIVNVSSSTGSLKYVSNETALEILGDGDALTEERIDMVVNMLLKDFKENLIETNGWPSFGAAYTTSKACLNAYTRVLANKIPKFQVNCVCPGLVKTEMNYGIGNYTAEEGAEHVVRIALFPDDGPSGFFYDCSELSAF,seq_2285824fd2fd235e,"2,6-dimethoxyphenol" +fold2_WT_idx002739,test,Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)nc1O,MSLSNKLTLDKLDVKGKRVVMRVDFNVPMKNNQITNNQRIKAAVPSIKFCLDNGAKSVVLMSHLGRPDGVPMPDKYSLEPVAVELKSLLGKDVLFLKDCVGPEVEKACANPAAGSVILLENLRFHVEEEGKGKDASGNKVKAEPAKIEAFRASLSKLGDVYVNDAFGTAHRAHSSMVGVNLPQKAGGFLMKKELNYFAKALESPERPFLAILGGAKVADKIQLINNMLDKVNEMIIGGGMAFTFLKVLNNMEIGTSLFDEEGAKIVKDLMSKAEKNGVKITLPVDFVTADKFDENAKTGQATVASGIPAGWMGLDCGPESSKKYAEAVTRAKQIVWNGPVGVFEWEAFARGTKALMDEVVKATSRGCITIIGGGDTATCCAKWNTEDKVSHVSTGGGASLELLEGKVLPGVDALSNI,seq_7e4c810e7231fe28,"2,6-dimethoxyphenol" +fold2_WT_idx002749,test,O=C(O)C(O)COP(=O)(O)O,MSLSSKLSVQDLDLKDKRVFIRVDFNVPLDGKKITSNQRIVAALPTIKYVLEHHPRYVVLASHLGRPNGERNEKYSLAPVAKELQSLLGKDVTFLNDCVGPEVEAAVKASAPGSVILLENLRYHIEEEGSRKVDGQKVKASKEDVQKFRHELSSLADVYINDAFGTAHRAHSSMVGFDLPQRAAGFLLEKELKYFGKALENPTRPFLAILGGAKVADKIQLIDNLLDKVDSIIIGGGMAFTFKKVLENTEIGDSIFDKAGAEIVPKLMEKAKAKGVEVVLPVDFIIADAFSADANTKTVTDKEGIPAGWQGLDNGPESRKLFAATVAKAKTIVWNGPPGVFEFEKFAAGTKALLDEVVKSSAAGNTVIIGGGDTATVAKKYGVTDKISHVSTGGGASLELLEGKELPGVAFLSEKK,seq_62f748239e83f3ef,"2,6-dimethoxyphenol" +fold2_MD_idx002754,test,O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1,MAASSTNARLTNPPRLLSKPRLSPTSVANLRFPAADFSTRFFADSSSPRLRSVPFPVVFSDQRRRRSMEPSNVYVASNSTEMEIGSHDIVKNPSLICAPVMADSIDKMVIETSKAHELGADLVEIRLDWLKDFNPLEDLKTIIKKSPLPTLFTYRPKWEGGQYEGDENERRDVLRLAMELGADYIDVELQVASEFIKSIDGKKPGKFKVIVSSHNYQNTPSVEDLDGLVARIQQTGADIVKIATTAVDIADVARMFHITSKAQVPTIGLVMGERGLMSRILCSKFGGYLTFGTLDSSKVSAPGQPTIKDLLDLYNFRRIGPDTKVYGIIGKPVSASKSPIVHNQAFKSVDFNGVYVHLLVDNLVSFLQAYSSSDFAGFSCTIPHKEAALQCCDEVDPLAKSIGAVNTILRRKSDGKLLGYNTDCIGSISAIEDGLRSSGDPSSVPSSSSPLASKTVVVIGAGGAGKALAYGAKEKGAKVVIANRTYERALELAEAIGGKALSLTDLDNYHPEDGMVLANTTSMGMQPNVEETPISKDALKHYALVFDAVYTPRITRLLREAEESGAITVSGSEMFVRQAYEQFEIFTGLPAPKELYWQIMSKY,seq_b2d110dac365e388,"2,6-dimethoxyphenol" +fold2_WT_idx002768,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSEIVVSKFGGTSVADFDAMNRSADIVLSDANVRLVVLSASAGITNLLVALAEGLEPGERFEKLDAIRNIQFAILERLRYPNVIREEIERLLENITVLAEAAALATSPALTDELVSHGELMSTLLFVEILRERDVQAQWFDVRKVMRTNDRFGRAEPDIAALAELAALQLLPRLNEGLVITQGFIGSENKGRTTTLGRGGSDYTAALLAEALHASRVDIWTDVPGIYTTDPRVVSAAKRIDEIAFAEAAEMATFGAKVLHPATLLPAVRSDIPVFVGSSKDPRAGGTLVCNKTENPPLFRALALRRNQTLLTLHSLNMLHSRGFLAEVFGILARHNISVDLITTSEVSVALTLDTTGSTSTGDTLLTQSLLMELSALCRVEVEEGLALVALIGNDLSKACGVGKEVFGVLEPFNIRMICYGASSHNLCFLVPGEDAEQVVQKLHSNLFE,seq_2ac4a5425c51404e,"2,6-dimethoxyphenol" +fold2_WT_idx002772,test,CN(CC(=O)O)C(=N)NP(=O)(O)O,MPFGNTHNKFKLNYKPEEEYPDLSKHNNHMAKVLTLELYKKLRDKETPSGFTVDDVIQTGVDNPGHPFIMTVGCVAGDEESYEVFKELFDPIISDRHGGYKPTDKHKTDLNHENLKGGDDLDPNYVLSSRVRTGRSIKGYTLPPHCSRGERRAVEKLSVEALNSLTGEFKGKYYPLKSMTEKEQQQLIDDHFLFDKPVSPLLLASGMARDWPDARGIWHNDNKSFLVWVNEEDHLRVISMEKGGNMKEVFRRFCVGLQKIEEIFKKAGHPFMWNQHLGYVLTCPSNLGTGLRGGVHVKLAHLSKHPKFEEILTRLRLQKRGTGGVDTAAVGSVFDVSNADRLGSSEVEQVQLVVDGVKLMVEMEKKLEKGQSIDDMIPAQK,seq_cee8f5a46f9835fb,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold2_MD_idx002788,test,CC(=O)[C@@H](O)[C@H](O)COP(=O)(O)O,MVKRISILGSTGSIGTQTLDIVTHHPDAFQVVGLAAGGNVALLAQQVAEFRPEIVAIRQAEKLEDLKAAVAELTDYQPMYVVGEEGVVEVARYGDAESVVTGIVGCAGLLPTMAAIAAGKDIALANKETLIAGAPVVLPLVEKMGVKLLPADSEHSAIFQCLQGVPEGGLRRIILTASGGAFRDLPVERLPFVTVQDALKHPNLSMGQKITIDSATLMNKGLEVIEAHYLFGLDYDHIDIVIHPQSIIHSLIEVQDTSVLAQLGWPDMRLPLLYALSWPERIYTDWEPLDLVKAGSLSFREPDHDKYPCMQLAYGAGRAGGAMPAVLNAANEQAVALFLQEKISFLDIPRLIEKTCDLYVGQNTASPDLETILAADQWARRTVLENSACVATRP,seq_f2e9a2ccc26ce57e,"2,6-dimethoxyphenol" +fold2_WT_idx002794,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MNLVLMGLPGAGKGTQGERIVEDYGIPHISTGDMFRAAMKEETPLGLEAKSYIDKGELVPDEVTIGIVKERLGKDDCERGFLLDGFPRTVAQAEALEEILEEYGKPIDYVINIEVDKDVLMERLTGRRICSVCGTTYHLVFNPPKTPGICDKDGGELYQRADDNEETVSKRLEVNMKQTQPLLDFYSEKGYLANVNGQQDIQDVYADVKDLLGGLKK,seq_c4143d810ddb7bdb,syringaldazine +fold2_MD_idx002799,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MKNNGGARVVVIGAGQVGASYVFALMNQGIADEIVLIDANESKAIGDAMDFNHGKVFAPKPVDIWHGDYDDCRDADLVVISAGARQKPGETRLDLVDKNIAIFRSIVESVMASGFQGLFLVATNPVDILTYATWKFSGLPHERVIGSGTILDTARFRFLLGEYFSVAPQNVHAYIIGEHGDTELPVWSQAYIGVMPIRKLVESKGEEAQKDLERIFVNVRDAAYQIIEKKGATYYGIAMGLARVTRAILHNENAILTVSAYLDGLYGERDVYIGVPAVINRNGIREVIEIELNDDEKNRFHHSAATLKSVLARAFTR,seq_3615ef83046a3d99,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold2_WT_idx002802,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MTETTKTHVILLACGSFNPITKGHIQMFERARDYLHKTGRFIVIGGIVSPVHDSYGKQGLVSSRHRLIMCQLAVQNSDWIRVDPWECYQDTWQTTCSVLEHHRDLMKRVTGCILSNVNTPSMTPVIGQPQNETPQPIYQNSNVATKPTAAKILGKVGESLSRICCVRPPVERFTFVDENANLGTVMRYEEIELRILLLCGSDLLESFCIPGLWNEADMEVIVGDFGIVVVPRDAADTDRIMNHSSILRKYKNNIMVVKDDINHPMSVVSSTKSRLALQHGDGHVVDYLSQPVIDYILKSQLYINASG,seq_ac0282300eaaa58c,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold2_WT_idx002806,test,O=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1,MTETTKTHVILLACGSFNPITKGHIQMFERARDYLHKTGRFIVIGGIVSPVHDSYGKQGLVSSRHRLIMCQLAVQNSDWIRVDPWECYQDTWQTTCSVLEHHRDLMKRVTGCILSNVNTPSMTPVIGQPQNETPQPIYQNSNVATKPTAAKILGKVGESLSRICCVRPPVERFTFVDENANLGTVMRYEEIELRILLLCGSDLLESFCIPGLWNEADMEVIVGDFGIVVVPRDAADTDRIMNHSSILRKYKNNIMVVKDDINHPMSVVSSTKSRLALQHGDGHVVDYLSQPVIDYILKSQLYINASG,seq_ac0282300eaaa58c,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold2_WT_idx002809,test,O=P([O-])([O-])OP(=O)([O-])[O-],MKSRIPVVLLACGSFNPITNMHLRMFEVARDHLHQTGMYQVIQGIISPVNDTYGKKDLAASHHRVAMARLALQTSDWIRVDPWESEQAQWMETVKVLRHHHSKLLRSPPQMEGPDHGKALFSTPAAVPELKLLCGADVLKTFQTPNLWKDAHIQEIVEKFGLVCVGRVGHDPKGYIAESPILRMHQHNIHLAKEPVQNEISATYIRRALGQGQSVKYLIPDAVITYIKDHGLYTKGSTWKGKSTQSTEGKTS,seq_9a128d81b7496e21,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold2_MD_idx002816,test,O=C(O)C(=O)Cc1ccccc1,MKIIAYAVRDDERPFFDTWMKENPDVEVKLVPELLTEDNVDLAKGFDGADVVQQKDYTAEVLNKLADEGVKNISLRNVGVDNLDVPTVKARGLNISNVPAYSPNAIAELSVTQLMQLLRQTPMFNKKLAKQDFRWAPDIAKELNTMTVGVIGTGRIGRAAIDIFKGFGAKVIGYDVYRNAELEKEGMYVDTLDELYAQADVITLHVPALKDNYHMLNADAFSKMKDGAYILNFARGTLIDSEDLIKALDSGKVAGAALVTYEYETKIFNKDLEGQTIDDKVFMNLFNRDNVLITPHTAFYTETAVHNMVHVSMNSNKQFIETGKADTQVKFD,seq_003512264454c8f5,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold2_MD_idx002819,test,O=C(O)C(=O)CO,MKIIAYAVRDDERPFFDTWMKENPDVEVKLVPELLTEDNVDLAKGFDGADVYQQKDYTAEVLNKLADEGVKNISLRNVGVDNLDVPTVKARGLNISDVPAYSPNAIAELSVTQLMQLLRQTPMFNKKLAKQDFRWAPDIAKELNTMTVGVIGTGRIGRAAIDIFKGFGAKVIGYDVYRNAELEKEGMYVDTLDELYAQADVITLHVPALKDNYHMLNADAFSKMKDGAYILNFARGTLIDSEDLIKALDSGKVAGAALVTYEYETKIFNKDLEGQTIDDKVFMNLFNRDNVLITPHTAFYTETAVHNMVHVSMNSNKQFIETGKADTQVKFD,seq_20364b4b636a288e,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold2_WT_idx002819,test,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MLNNAMSVVILAAGKGTRMYSDLPKVLHTLAGKAMVQHVIDAANELGAAHVHLVYGHGGDLLKQALKDDNLNWVLQAEQLGTGHAMQQAAPFFADDEDILMLYGDVPLISVETLQRLRDAKPQGGIGLLTVKLDDPTGYGRITRENGKVTGIVEHKDATDEQRQIQEINTGILIANGADMKRWLAKLTNNNAQGEYYITDIIALAYQEGREIVAVHPQRLSEVEGVNNRLQLSRLERVYQSEQAEKLLLAGVMLRDPARFDLRGTLTHGRDVEIDTNVIIEGNVTLGHRVKIGTGCVIKNSVIGDDCEISPYTVVEDANLAAACTIGPFARLRPGAELLEGAHVGNFVEMKKARLGKGSKAGHLTYLGDAEIGDNVNIGAGTITCNYDGANKFKTIIGDDVFVGSDTQLVAPVTVGKGATIAAGTTVTRNVGENALAISRVPQTQKEGWRRPVKKK,seq_27d964bd4e4cade6,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold2_WT_idx002821,test,O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,MLNNAMSVVILAAGKGTRMYSDLPKVLHTLAGKAMVQHVIDAANELGAAHVHLVYGHGGDLLKQALKDDNLNWVLQAEQLGTGHAMQQAAPFFADDEDILMLYGDVPLISVETLQRLRDAKPQGGIGLLTVKLDDPTGYGRITRENGKVTGIVEHKDATDEQRQIQEINTGILIANGADMKRWLAKLTNNNAQGEYYITDIIALAYQEGREIVAVHPQRLSEVEGVNNRLQLSRLERVYQSEQAEKLLLAGVMLRDPARFDLRGTLTHGRDVEIDTNVIIEGNVTLGHRVKIGTGCVIKNSVIGDDCEISPYTVVEDANLAAACTIGPFARLRPGAELLEGAHVGNFVEMKKARLGKGSKAGHLTYLGDAEIGDNVNIGAGTITCNYDGANKFKTIIGDDVFVGSDTQLVAPVTVGKGATIAAGTTVTRNVGENALAISRVPQTQKEGWRRPVKKK,seq_27d964bd4e4cade6,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold2_WT_idx002822,test,Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)nc1O,MKGIILSGGSGTRLYPLTKVVSKQLLPVYDKPMVYYPLSVLMLAGIKDILIISTPEDTPRFEQLLGGGSELGISLSYAVQSSPDGLAQAFIIGEEFIGDDNVALVLGDNIFYGHGFTELLQRAANRKSGATIFGYNVKDPQRFGVVEFDEKGKVISIEEKPEEPKSSYAVTGLYFYDNRVVDIAKNITPSARGELEITDVNKAYLELGELHVELLGRGFAWLDTGTHESLLQASQFIETIEKRQSLKVACLEEIAYRMGYISREQLIKLAEPLMKNEYGQYLMNLAHRSKDLVTVE,seq_8ffa1ff849c8e4fc,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold2_MD_idx002823,test,CC(=O)C(=O)[O-],MKIIAYAVRDDERPFFDTWMKENPDVEVKLVPELLTEDNVDLAKGFDGADVYQQKDYTAEVLNKLADEGVKNISLRNVGVDNLDVPTVKARGLNISDVPAYSPNAIAELSVTQLMQLLRQTPMFNKKLAKQDFRWAPDIAKELNTMTVGVIGTGRIGRAAIDIFKGFGAKVIGYDVYRNAELEKEGMYVDTLDELYAQADVITLHVPALKDNYHMLNADAFSKMKDGAYILNFARGTLIDSEDLIKALDSGKVAGAALVTYEYETKIFNKDLEGQTIDDKVFMNLFNRDNVLITPHTAFYTETAVHNMVHVSMNSNKQFIETGKADTQVKFD,seq_20364b4b636a288e,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold2_WT_idx002843,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](O)[C@H]1O,MNTALAQQIANEGGVEAWMIAQQHKSLLRFLTCGSVDDGKSTLIGRLLHDTRQIYEDQLSSLHNDSKRHGTQGEKLDLALLVDGLQAEREQGITIDVAYRYFSTEKRKFIIADTPGHEQYTRNMATGASTCELAILLIDARKGVLDQTRRHSFISTLLGIKHLVVAINKMDLVDYSEETFTRIREDYLTFAGQLPGNLDIRFVPLSALEGDNVASQSESMPWYSGPTLLEVLETVEIQRVVDAQPMRFPVQYVNRPNLDFRGYAGTLASGRVEVGQRVKVLPSGVESNVARIVTFDGDREEAFAGEAITLVLTDEIDISRGDLLLAADEALPAVQSASVDVVWMAEQPLSPGQSYDIKIAGKKTRARVDGIRYQVDINNLTQREVENLPLNGIGLVDLTFDEPLVLDRYQQNPVTGGLIFIDRLSNVTVGAGMVHEPVSQATAAPSEFSAFELELNALVRRHFPHWGARDLLGDK,seq_0cb1917627c19c88,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold2_MD_idx002846,test,CCC(=O)C(=O)O,MKIIAYGIRDDEKPYLDEWVTKNHIEVKAVPDLLDSSNIDLAKDYDGVVALQQKPYTADLFDKMHEFGIHAFSLRNVGVDNVPADALKKNDIKISNVPAYSPRAIAELSVTQLLALLRKIPEFEYKMAHGDYRWEPDIGLELNQMTVGVIGTGRIGRAAIDIFKGFGAKVIAYDVFRNPALEKEGMYVDTLEELYQQANVITLHVPALKDNYHMLDEKAFGQMQDGTFILNFARGTLIDTPALLKALDSGKVAGAALDTYENEVGIFDVDHGDQPIDDPVFNDLMSRRNVMITPHAAFYTRPAVKNMVQIALDNNRDLIEKNSSKNEVKFD,seq_c44a8654e0f5e394,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold2_MD_idx002847,test,O=C(O)C(=O)Cc1ccccc1,MKIIAYGIRDDEKPYLDEWVTKNHIEVKAVPDLLDSSNIDLAKDYDGVVASQQKPYTADLFDKMHEFGIHAFSLRNVGVDNVPADALKKNDIKISNVPAYSPRAIAELSVTQLLALLRKIPEFEYKMAHGDYRWEPDIGLELNQMTVGVIGTGRIGRAAIDIFKGFGAKVIAYDVFRNPALEKEGMYVDTLEELYQQANVITLHVPALKDNYHMLDEKAFGQMQDGTFILNFARGTLIDTPALLKALDSGKVAGAALDTYENEVGIFDVDHGDQPIDDPVFNDLMSRRNVMITPHAAFYTRPAVKNMVQIALDNNRDLIEKNSSKNEVKFD,seq_cf0e823cd1f83d56,"2,6-dimethoxyphenol" +fold2_WT_idx002855,test,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MNTLPEQYANTALPTLPGQPQNPCVWPRDELTVGGIKAHIDTFQRWLGDAFDNGISAEQLIEARTEFIDQLLQRLWIEAGFSQIADLALVAVGGYGRGELHPLSDVDLLILSRKKLPDDQAQKVGELLTLLWDVKLEVGHSVRTLEECMLEGLSDLTVATNLIESRLLIGDVALFLELQKHIFSEGFWPSDKFYAAKVEEQNQRHQRYHGTSYNLEPDIKSSPGGLRDIHTLQWVARRHFGATSLDEMVGFGFLTSAERAELNECLHILWRIRFALHLVVSRYDNRLLFDRQLSVAQRLNYSGEGNEPVERMMKDYFRVTRRVSELNQMLLQLFDEAILALPADEKPRPIDDEFQLRGTLIDLRDETLFMRQPEAILRMFYTMVHNSAITGIYSTTLRQLRHARRHLQQPLCNIPEARKLFLSILRHPGAVRRGLLPMHRHSVLGAYMPQWSHIVGQMQFDLFHAYTVDEHTIRVMLKLESFASEETRQRHPLCVDVWPRLPSTELIFIAALFHDIAKGRGGDHSILGAQDVVHFAELHGLNSRETQLVAWLVRQHLLMSVTAQRRDIQDPEVIKQFAEEVQTENRLRYLVCLTVADICATNETLWNSWKQSLLRELYFATEKQLRRGMQNTPDMRERVRHHQLQALALLRMDNIDEEALHQIWSRCRANYFVRHSPNQLAWHARHLLQHDLSKPLVLLSPQATRGGTEIFIWSPDRPYLFAAVCAELDRRNLSVHDAQIFTTRDGMAMDTFIVLEPDGNPLSADRHEVIRFGLEQVLTQSSWQPPQPRRQPAKLRHFTVETEVTFLPTHTDRKSFLELIALDQPGLLARVGKIFADLGISLHGARITTIGERVEDLFIIATADRRALNNELQQEVHQRLTEALNPNDKG,seq_9d3ac3483ea11c3f,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold2_MD_idx002858,test,CC(C)[C@H](C(=O)O)[C@@H](O)C(=O)O,MYRVAVIPGDGIGPEVIDGAVRVLKAVTGRVRFEYYEGGVDVFQECGSPIREEDLEEIRRSDAVLFGATTTPFDLPGYRSPILTLRKELGLYANLRIIPDLRTGREIVIVRENSEGLYFGIGAVVNGRAVDVRLITREGAERIARFAVEQAKARGSFITFVHKANVLTGDKFFRRIVREVAGEEGVEVRDAIIDSFTIKLVRNPWEHGVILSENLFGDILSDLATVHAGSIGIVPSGNYGDGIALFEPVHGSAPDIAGKGIANPIGAILSGAMLLDYLGLDGSLIRAAVRGYVVNGELTPDMGGRARTEDVVRGIIGEIEDLLSMDEVWRDEIRLSRLESDISRMAG,seq_a5307993530c3298,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold2_WT_idx002870,test,O=P([O-])([O-])[O-],MLKIKRVPTVVSNYQKDDGAEDPVGCGRNCLGACCLNGARLPLYACKNLVKSGEKLVISHEAIEPPVAFLESLVLGEWEDRFQRGLFRYDVTACETKVIPGKYGFVAQLNEGRHLKKRPTEFRVDKVLQSFDGSKFNFTKVGQEELLFQFEAGEDAQVQFFPCMPIDPENSPSVVAINVSPIEYGHVLLIPRVLDCLPQRIDHKSLLLAVHMAAEAANPYFRLGYNSLGAFATINHLHFQAYYLAMPFPLEKAPTKKITTTVSGVKISELLSYPVRSLLFEGGSSMQELSDTVSDCCVCLQNNNIPFNILISDCGRQIFLMPQCYAEKQALGEVSPEVLETQVNPAVWEISGHMVLKRKEDYEGASEDNAWRLLAEASLSEERFKEVTALAFEAIGCSNQEEDLEGTIVHQQNSSGNVNQKSNRTHGGPITNGTAAECLVLQ,seq_c88ab4a2f842e4d4,l-dopa +fold2_WT_idx002875,test,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MSAIDCIITAAGLSSRMGQWKMMLPWEQGTILDTSIKNALQFCSRIILVTGYRGNELHERYANQSNITIIHNPDYAQGLLTSVKAAVPAVQTEHCFLTHGDMPTLTIDIFRKIWSLRNDGAILPLHNGIPGHPILVSKPCLMQAIQRPNVTNMRQALLMGDHYSVEIENAEIILDIDTPDDFITAKERYTEI,seq_aca3599312f3a520,syringaldazine +fold2_MD_idx002877,test,C[C@@H](O)CC(=O)[O-],MLKGKVAVVTGSTSGIGLGIATALAAQGADIVLNGFGDAAEIEKVRAGLAAQHGVKVLYDGADLSKGEAVRGLVDNAVRQMGRIDILVNNAGIQHTALIEDFPTEKWDAILALNLSAVFHGTAAALPHMKKQGFGRIINIASAAGLVASANKSAYVAAKHGVVGFTKVTALETAGQGITANAICPGWVRTPLVEKQISALAEKNGVDQETAARELLSEKQPSLQFVTPEQLGGTAVFLASDAAAQITGTTVSVDGGWTAR,seq_8e529d48c3ec35ea,"2,6-dimethoxyphenol" +fold2_MD_idx002886,test,C[C@@H](O)CC(=O)[O-],MLKGKVAVVTGSTSGIGLGIATALAAQGADIVLNGFGDAAEIEKVRAGLAAQHGVKVLYDGADLSKGEAVRGLVDNAVRQMGRIDILVNNAGIQHTALIEDFPTEKWDAILALNLSAVFHGTAAALPHMKKQGFGRIINIASAHGLVASANKSAYVAAKHGVVGFTKVTALETAGQGITANAICPGWVRCPLVEKQISALAEKNGVDQETAARELLSEKQPSLQFVTPEQLGGTAVFLASDAAAQITGTTVSVDGGWTAR,seq_fd217844e5daf83e,quercetin +fold2_MD_idx002891,test,C[C@@H](O)CC(=O)[O-],MLKGKVAVVTGSTSGIGLGIATALAAQGADIVLNGFGDAAEIEKVRAGLAAQHGVKVLYDGADLSKGEAVRGLVDNAVRQMGRIDILVNNAGIQHTALIEDFPTEKWDAILALNLSAVFHGTAAALPHMKKQGFGRIINIASAHGLVASANKSAYVAAKHGVVGFTKVTALETAGQGITANAICPGWVRTPLVEKQISALAEKNGVDQETAARELLSEKQPSLQFVTPEQLGGTAVFLASDAAAQITGTTVSVDGGATAR,seq_9c7802d43198f9ef,"2,6-dimethoxyphenol" +fold2_MD_idx002892,test,C[C@@H](O)CC(=O)[O-],MLKGKVAVVTGSTSGIGLGIATALAAQGADIVLNGFGDAAEIEKVRAGLAAQHGVKVLYDGADLSKGEAVRGLVDNAVRQMGRIDILVNNAGIQHTALIEDFPTEKWDAILALNLSAVFHGTAAALPHMKKQGFGRIINIASAHGLVASANKSAYVAAKHGVVGFTKVTALETAGQGITANAICPGWVRTPLVEKAISALAEKNGVDQETAARELLSEKQPSLQFVTPEQLGGTAVFLASDAAAQITGTTVSVDGGWTAR,seq_84190a9adc65c697,catechol +fold2_MD_idx002913,test,CCCCC(=O)C(=O)[O-],MARKIGIIGLGNVGAAVAHGLIAQGVADDYVFIDANEAKVKADQIDFQDAMANLEAHGNIVINDWAALADADVVISTLGNILQQDTGDRFAELKFTSSMVQSVGTNLKESGFHGVLVVISNPVDVITALFQHVTGFPAHKVIGTGTLLDTARMQRAVGEAFDLDPRSVSGYNLGEHGNSQFVAWSTVRVMGQPIVTLADAGDIDLAAIEEEARKGGFTVLNGKGYTSYGVATSAIRIAKAVMADAHAELVVSNRRDDMGMYLSYPAIIGRDGVLAETTLDLTTDEQEKLLQSRDYIQQRFDEIVDTL,seq_0f5b0af2db67e458,"1,8-diaminonaphthalene" +fold2_WT_idx002915,test,CC(=O)[O-],MTERIRNVALRSKVCPAETASELIKHGDVVGTSGFTGAGYPKEVPKALAQRMEAAHDRGEKYQISLITGASTGPQLDGELAKANGVYFRSPFNTDATMRNRINAGETEYFDNHLGQVAGRAVQGNYGKFNIALVEATAITEDGGIVPTSSVGNSQTFLNLAEKVIIEVNEWQNPMLEGIHDIWDGNVSGVPTRDIVPIVRADQRVGGPVLRVNPDKIAAIVRTNDRDRNAPFAAPDETAKAIAGYLLDFFGHEVKQNRLPPSLLPLQSGVGNVANAVLEGLKEGPFENLVGYSEVIQDGMLAMLDSGRMRIASASSFSLSPEAAEEINNRMDFFRSKIILRQQDVSNSPGIIRRLGCIAMNGMIEADIYGNVNSTRVMGSKMMNGIGGSGDFARSSYLSIFLSPSTAKGGKISAIVPMAAHVDHIMQDAQIFVTEQGLADLRGLSPVQRAREIISKCAHPDYRPMLQDYFDRALKNSFGKHTPHLLTEALSWHQRFIDTGTMLPS,seq_fa69f528b9ec9827,guaiacol +fold2_WT_idx002921,test,CC(=O)Oc1ccc([N+](=O)[O-])cc1,MWLRAFILATLSASAAWGHPSSPPVVDTVHGKVLGKFVSLEGFAQPVAIFLGIPFAKPPLGPLRFTPPQPAEPWSFVKNATSYPPMCTQDPKAGQLLSELFTNRKENIPLKLSEDCLYLNIYTPADLTKKNRLPVMVWIHGGGLMVGAASTYDGLALAAHENVVVVTIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALRWVQDNIASFGGNPGSVTIFGESAGGESVSVLVLSPLAKNLFHRAISESGVALTSVLVKKGDVKPLAEQIAITAGCKTTTSAVMVHCLRQKTEEELLETTLKMKFLSLDLQGDPRESQPLLGTVIDGMLLLKTPEELQAERNFHTVPYMVGINKQEFGWLIPMQLMSYPLSEGQLDQKTAMSLLWKSYPLVCIAKELIPEATEKYLGGTDDTVKKKDLFLDLIADVMFGVPSVIVARNHRDAGAPTYMYEFQYRPSFSSDMKPKTVIGDHGDELFSVFGAPFLKEGASEEEIRLSKMVMKFWANFARNGNPNGEGLPHWPEYNQKEGYLQIGANTQAAQKLKDKEVAFWTNLFAKKAVEKPPQTEHIEL,seq_f0f56045a17ae008,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold2_WT_idx002923,test,CC(C)=CC1C(C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C,MWLCALALASLAACTAWGHPSAPPVVDTVHGKVLGKFVSLEGFAQPVAVFLGVPFAKPPLGSLRFAPPQPAESWSHVKNTTSYPPMCSQDAVSGHMLSELFTNRKENIPLKFSEDCLYLNIYTPADLTKRGRLPVMVWIHGGGLMVGGASTYDGLALSAHENVVVVTIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALRWVQDNIANFGGDPGSVTIFGESAGGQSVSILLLSPLTKNLFHRAISESGVALLSSLFRKNTKSLAEKIAIEAGCKTTTSAVMVHCLRQKTEEELMEVTLKMKFMALDLVGDPKENTAFLTTVIDGVLLPKAPAEILAEKKYNMLPYMVGINQQEFGWIIPMQMLGYPLSEGKLDQKTATELLWKSYPIVNVSKELTPVATEKYLGGTDDPVKKKDLFLDMLADLLFGVPSVNVARHHRDAGAPTYMYEYRYRPSFSSDMRPKTVIGDHGDEIFSVLGAPFLKEGATEEEIKLSKMVMKYWANFARNGNPNGEGLPQWPAYDYKEGYLQIGATTQAAQKLKDKEVAFWTELWAKEAARPRETEHIEL,seq_df1d447c58cb7bdd,syringaldazine +fold2_MD_idx002927,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MQIGLVGLGRMGLNLALNMLDHGHEVIGYATTRATVDKAAAQGVKGTCSLEEMVGKLVAPRLVWLMIPAGKAVDEVIEQLVPSLAPGDIIVDGGNSHYRDTLRRYKFLKARGIRFADSGTSGGVEGARHGACCMVGAEDEVFAYLEPLFKDITVPGGYLHTGPPGSGHYVKMVHNGIEYGMMQAIGEGMEVLASAPFKLDLKEVARVWRHGSVIRGWLMDLMENALAKDNTLDGIKDIAYSSGEGLWTVEEALRLKVPAPVITAALVMRYRSEQEESFATKVVAALRHEFGGHDVARK,seq_e3515ec3ccafebef,cu2+ +fold2_MD_idx002928,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MQIGLVGLGRMGLNLALNMLDHGHEVIGYAITRATVDKAAAQGVKGTCSLEEMVGKLVAPRLVWLMIPAGKAVDEVIEQLVPSLAPGDIIVDGGNSHYRDTLRRYKFLKARGIRFADSGTSGGVEGARHGACCMVGAEDEVFAYLEPLFKDITVPGGYLHTGPPGSGHYVKMVHNGIEYGMMQAIGEGMEVLASAPFKLDLKEVARVWRHGSVIRGWLMDLMENALAKDNTLDGIKDIAYSSGEGLWTVEEALRLKVPAPVITAALVMRYRSEQEESFATKVVAALRHEFGGHDVARK,seq_ef9ef5d381bce3f3,cu2+ +fold2_WT_idx002932,test,CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC,MWLRAFILATLSASAAWGHPSSPPVVDTVHGKVLGKFVSLEGFAQPVAIFLGIPFAKPPLGPLRFTPPQPAEPWSFVKNATSYPPMCTQDPKAGQLLSELFTNRKENIPLKLSEDCLYLNIYTPADLTKKNRLPVMVWIHGGGLMVGAASTYDGLALAAHENVVVVTIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALRWVQDNIASFGGNPGSVTIFGESAGGESVSVLVLSPLAKNLFHRAISESGVALTSVLVKKGDVKPLAEQIAITAGCKTTTSAVMVHCLRQKTEEELLETTLKMKFLSLDLQGDPRESQPLLGTVIDGMLLLKTPEELQAERNFHTVPYMVGINKQEFGWLIPMQLMSYPLSEGQLDQKTAMSLLWKSYPLVCIAKELIPEATEKYLGGTDDTVKKKDLFLDLIADVMFGVPSVIVARNHRDAGAPTYMYEFQYRPSFSSDMKPKTVIGDHGDELFSVFGAPFLKEGASEEEIRLSKMVMKFWANFARNGNPNGEGLPHWPEYNQKEGYLQIGANTQAAQKLKDKEVAFWTNLFAKKAVEKPPQTEHIEL,seq_f0f56045a17ae008,"2,6-dimethoxyphenol" +fold2_MD_idx002935,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MKISRETLHQLIENKLCQAGLKREHAATVAEVLVYADARGIHAHGAVRVEYYAERISKGGTNREPEFRLEETGPCSAILHADNAAGQVAAKMGMEHAIKTAQQNGVAVVGISRMGHSGAISYFVQQAARAGFIGISMCQSDPMVVPFGGAEIYYGTNPLAFAAPGEGDEILTFDMATTVQAWGKVLDARSRNMSIPDTWAVDKNGVPTTDPFAVHALLPAAGPKGYGLMMMIDVLSGVLLGLPFGRQVSSMYDDLHAGRNLGQLHIVINPNFFSSSELFRQHLSQTMRELNAITPAPGFNQVYYPGQDQDIKQRKAAVEGIEIVDDIYQYLISDALYNTSYETKNPFAQ,seq_4728f47a8c35a986,"2,6-dimethoxyphenol" +fold2_WT_idx002947,test,C=COC(=O)CC,MPLDPVIQQVLDQLNRMPAPDYKHLSAQQFRSQQSLFPPVKKEPVAEVREFDMDLPGRTLKVRMYRPEGVEPPYPALVYYHGGGWVVGDLETHDPVCRVLAKDGRAVVFSVDYRLAPEHKFPAAVEDAYDALQWIAERAADFHLDPARIAVGGDSAGGNLAAVTSILAKERGGPALAFQLLIYPSTGYDPAHPPASIEENAEGYLLTGGMMLWFRDQYLNSLEELTHPWFSPVLYPDLSGLPPAYIATAQYDPLRDVGKLYAEALNKAGVKVEIENFEDLIHGFAQFYSLSPGATKALVRIAEKLRDALA,seq_583a6aba2e59d507,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold2_MD_idx002951,test,O=C(O)CC(=O)C(=O)O,MKVAVLGAAGGIGQALALLLKTQLPSGSELSLYDIAPVTPGVAVDLSHIPTAVKIKGFSGEDATPALEGADVVLISAGVAQKPGMDRSDLFNVNAGIVKNLVQQVAKTCPKACIGIITNPVNTTVAIAAEVLKKAGVYDKNKLFGVTTLDIIRSNTFVAELKGKQPGEVEVPVIGGHSGVTILPLLSQVPGVSFTEQEVADLTKRIQNAGTEVVEAKAGGGSATLSMGQAAARFGLSLVRALQGEQGVVECAYVEGDGQYARFFSQPLLLGKNGVEERKSIGTLSAFEQNALEGMLDTLKKDIALGEEFVNK,seq_375788d3b48724ba,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold2_MD_idx002960,test,O=CC(O)CS(=O)(=O)[O-],MAAIAFIGLGQMGSPMASNLLQQGHQLRVFDVNAEAVRHLVDKGATPAANPAQAAKDAEFIITMLPNGDLVRNVLFGENGVCEGLSTDALVIDMSTIHPLQTDKLIADMQAKGFSMMDVPVGGTSANAITGTLLLLAGGTAEQVERATPILMAMGSELINAGGPGMGIRVKLINNYMSIALNALSAEAAVLCEALNLPFDVAVKVMSGTAAGKGHFTTSWPNKVLSGDLSPAFMIDLAHKDLGIALDVANQLHVPMPLGAASREVYSQARAAGRGRQDWSAILEQVRVSAGMTAKVKM,seq_2aa0328e5db77db5,cu2+ +fold2_MD_idx002968,test,OC1OC[C@H](O)[C@H](O)[C@H]1O,MSDQVSLGVVGIGKIARDQHLPAIDAEPGFKLTACASRHAEVTGVRNYRDLRALLAAERELDAVSLCAPPQVRYAQARAALEAGKHVMLEKPPGATLGEVAVLEALARERGLTLFATWHSRCASAVEPAREWLATRAIRAVQVRWKEDVRRWHPGQQWIWEPGGLGVFDPGIAALSIVTRILPRELVLREATLIVPSDVQTPIAAELDCADTDGVPVRAEFDWRHGPVEQWEIAVDTADGVLAISRGGAQLSIAGEPVELGPEREYPALYAHFHALIARGESDVDVRPLRLVADAFLFGRRVQTDAFGR,seq_ed7541b09b41b39f,cu2+ +fold2_WT_idx002975,test,CC(=O)Oc1ccc([N+](=O)[O-])cc1,MKEGKHFVLVHGACHGGWSWYKLKPLLEAAGHKVTALDLAASGTDLRKIEELRTLYDYTLPLMELMESLSADEKVILVGHSLGGMNLGLAMEKYPQKIYAAVFLAAFMPDSVHNSSFVLEQYNERTPAENWLDTQFLPYGSPEEPLTSMFFGPKFLAHKLYQLCSPEDLALASSLVRPSSLFMEDLSKAKYFTDERFGSVKRVYIVCTEDKGIPEEFQRWQIDNIGVTEAIEIKGADHMAMLCEPQKLCASLLEIAHKYN,seq_a6ca2b882382d5c2,menadione +fold2_WT_idx002980,test,CCC(=O)SCC[N+](C)(C)C,MRPPQCLLHTPSLASPLLLLLLWLLGGGVGAEGREDAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPGGTGGNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLSDTPEALINAGDFHGLQVLVGVVKDEGSYFLVYGAPGFSKDNESLISRAEFLAGVRVGVPQVSDLAAEAVVLHYTDWLHPEDPARLREALSDVVGDHNVVCPVAQLAGRLAAQGARVYAYVFEHRASTLSWPLWMGVPHGYEIEFIFGIPLDPSRNYTAEEKIFAQRLMRYWANFARTGDPNEPRDPKAPQWPPYTAGAQQYVSLDLRPLEVRRGLRAQACAFWNRFLPKLLSATDTLDEAERQWKAEFHRWSSYMVHWKNQFDHYSKQDRCSDL,seq_ec9a48d45a2c4dc6,h2o2 +fold2_WT_idx002986,test,CC(=O)Oc1ccc([N+](=O)[O-])cc1,MANPYERGPNPTDALLEASSGPFSVSEENVSRLSASGFGGGTIYYPRENNTYGAVAISPGYTGTEASIAWLGERIASHGFVVITIDTITTLDQPDSRAEQLNAALNHMINRASSTVRSRIDSSRLAVMGHSMGGGGTLRLASQRPDLKAAIPLTPWHLNKNWSSVTVPTLIIGADLDTIAPVATHAKPFYNSLPSSISKAYLELDGATHFAPNIPNKIIGKYSVAWLKRFVDNDTRYTQFLCPGPRDGLFGEVEEYRSTCPF,seq_0370a2cd22fca640,nadh +fold2_MD_idx002986,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKEAIAEKRASWRKATENGFKVGTYEELIPQADLVINLTPDKAHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG,seq_cfd00ed14a3753f8,nadh +fold2_MD_idx002989,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKEAIAEKRASWRKATENGFKVGTYEELIPQADLVINLTPDKAHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG,seq_cfd00ed14a3753f8,nadh +fold2_WT_idx002991,test,CCCCCC(O)=N[C@H]1CCOC1=O,MTVKKLYFVPAGRCMLDHSSVNSTLTPGELLDLPVWCYLLETEEGPILVDTGMPESAVNNEGLFNGTFVEGQVLPKMTEEDRIVNILKRVGYEPEDLLYIISSHLHFDHAGGNGAFINTPIIVQRAEYEAAQHSEEYLKECILPNLNYKIIEGDYEVVPGVQLLHTPGHTPGHQSLLIETEKSGPVLLTIDASYTKENFENEVPFAGFDSELALSSIKRLKEVVMKEKPIVFFGHDIEQERGCKVFPEYI,seq_63cd667940408236,"1,4-naphthoquinone" +fold2_WT_idx002992,test,CC(O)CC(O)=N[C@H]1CCOC1=O,MTVKKLYFVPAGRCMLDHSSVNSTLTPGELLDLPVWCYLLETEEGPILVDTGMPESAVNNEGLFNGTFVEGQVLPKMTEEDRIVNILKRVGYEPEDLLYIISSHLHFDHAGGNGAFINTPIIVQRAEYEAAQHSEEYLKECILPNLNYKIIEGDYEVVPGVQLLHTPGHTPGHQSLLIETEKSGPVLLTIDASYTKENFENEVPFAGFDSELALSSIKRLKEVVMKEKPIVFFGHDIEQERGCKVFPEYI,seq_63cd667940408236,"2,5-dimethyl-1,4-benzoquinone" +fold2_WT_idx002993,test,CCCCCCCC(O)=N[C@H]1CCOC1=O,MTVKKLYFVPAGRCMLDHSSVNSTLTPGELLDLPVWCYLLETEEGPILVDTGMPESAVNNEGLFNGTFVEGQVLPKMTEEDRIVNILKRVGYEPEDLLYIISSHLHFDHAGGNGAFINTPIIVQRAEYEAAQHSEEYLKECILPNLNYKIIEGDYEVVPGVQLLHTPGHTPGHQSLLIETEKSGPVLLTIDASYTKENFENEVPFAGFDSELALSSIKRLKEVVMKEKPIVFFGHDIEQERGCKVFPEYI,seq_63cd667940408236,"2,3-dichloro-1,4-naphthoquinone" +fold2_WT_idx002995,test,CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C,MTVTDIILIHGALNRGACYDAVVPLLEARGYRVHAPDLTGHTPGDGGHLSVVDMEHYTRPVADILARAEGQSILLGHSLGGASISWLAQHHPDKVAGLIYLTAVLTAPGITPETFVLPGEPNRGTPHALDLIQPVDEGRGLQADFSRLERLREVFMGDYPGEGMPPAEQFIQTQSTVPFGTPNPMEGRALEIPRLYIEALDDVVIPIAVQRQMQKEFPGPVAVVSLPASHAPYYSMPERLAEAIADFADAPAEYRQTATKAGPDRPAGADGGRADRADLP,seq_1fbcb688261834dd,"2-hydroxy-1,4-naphthoquinone" +fold2_MD_idx002996,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MAVTMYYEDDVEVSALAGKQIAVIGYGSQGHAHAQNLRDSGHNVIIGLPHGLDFDKAKEDGFETFEVGEAVAKADVIMVLAPDELQQSIYEEDIKPNLKAGSALGFAHGFNIHFGYIKVPEDVDVFMVAPKAPGHLVRRTYTEGFGTPALFVSHQNASGHAREIAMDWAKGIGCARVGIIETTFKEETEEDLFGEQAVLCGGLTALVEAGFETLTEAGYAGELAYFEVLHEMKLIVDLMYEGGFTKMRQSISNTAEFGDYVTGPRIITDAVKKNMKLVLADIQSGKFAQDFVDDFKAGRPKLTAYREAAKNLEIEKIGAELRKAMPFTQSGDDDAFKIYQ,seq_52c399e18cc617ea,br- +fold2_WT_idx003006,test,CCCCCCCCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MIRRCFQVAARLGHHRGLLEAPRILPRLNPASAFGSSTDSMFSRFLPEKTDLKDYALPNASWCSDMLSLYQEFLEKTKSSGWIKLPSFKSNRDHIRGLKLPSGLAVSSDKGDCRIFTRCIQVEGQGFEYVIFFQPTQKKSVCLFQPGSYLEGPPGFAHGGSLAAMMDETFSKTAFLAGEGLFTLSLNIRFKNLIPVDSLVVMDVELDKIEDQKLYMSCIAHSRDQQTVYAKSSGVFLQLQLEEESPQ,seq_545515dd2f4ec767,h2o2 +fold2_MD_idx003015,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MLSTRTAAVAASASPASPWKLGGRSEGGASCDGCRTYRNTLRRRAAPAKVRALPPRRVDAVAMVSNAETETEKEQEEAAAASEELPVMPWATSVASGYTLLRDPHHNKGLAFTEEERDGHYLRGLLPPAVLSQELQIKKFMNTLRQYQTPLQRYIAMMNLQETDERLFYKLLIDNVVELLPFVYTPTVGEAAQKYGSIFGRPQGLYVSLKDKGKVLEVLRNWPHRNIQVICVTDGERILGLGDLGCQGMGIPVGKLALYTALGGVDPSVCLPITIDVGTNNEFLLNDEFYIGLRQKRATGEEYDELIEEFMSAVKQFYGEKVLIQFEDFANHNAFDLLEKYSKSHLVFNDDIQGTASVVLAGLLAALKMVGGTLAEQTYLFLGAGEAGTGIAELIALEISKQTNAPIEECRKKVWLVDSKGLIVDSRKGSLQPFKKPWAHEHEPLKTLYDAVQSIKPTVLIGTSGVGRTFTKEIIEAMSSFNERPIIFSLSNPTSHSECTAEQAYTWSQGRSIFASGSPFAPVEYEGKTFVPGQSNNAYIFPGLGLGLVISGAVRVHEDMLLAASKALADQATQDNFEKGSIFPPFTSIRKISAHIAAAVAGKAYELGLATRLPPPSDLVKYAENCMYTPVYRNYR,seq_125fb78dfac61308,nadh +fold2_MD_idx003017,test,O=C(CO)[C@H](O)[C@H](O)COP(=O)(O)O,MNKNKNIGIILAGGVGSRMGLGYPKQFSKIAGKTALEHTLAIFQEHKEIDEIIIVSERTSYRRIEDIVSKLDFSKVNRIIFGGKERSDSTLSAITALQDEPENTKLIIHDAVRPLLATEIISECIAKLDKYNAVDVAIPAVDTIVHVNNDTQEIIKIPKRAEYYQGQTPQAFKLGTLKKAYDIYTQGGIEGTCDCSIVLKTLPEERVGIVSGSETNIKLTRPVDLFIADKLFQSRSHFSLRNITSIDRLYDMKDQVLVVIGGSYGIGAHIIDIAKKFGIKTYSLSRSNGVDVGDVKSIEKAFAEIYAKEHKIDHIVNTAAVLNHKTLVSMSYEEILTSINVNYTGMINAVITAYPYLKQTHGSFLGFTSSSYTRGRPFYAIYSSAAAAVVNLTQAISEEWLPDNIKINCVNPERTKTPMRTKAFGIEPEGTLLDAKTVAFASLVVLASRETGNIIDVVLKDEEYITNILADLYK,seq_b98c48181cd8a351,h2o2 +fold2_WT_idx003019,test,CCCCC/C=C\C/C=C\CCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MTSMTQSLREVIKAMTKARNFERVLGKITLVSAAPGKVICEMKVEEEHTNAIGTLHGGLTATLVDNISTMALLCTERGAPGVSVDMNITYMSPAKLGEDIVITAHVLKQGKTLAFTSVDLTNKATGKLIAQGRHTKHLGN,seq_d4f21d405ed344be,h2o2 +fold2_MD_idx003024,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSDIIWTKTDEAPLFASYSLFPIVQSFLKKGGIEIEQVDISLAGRILAAFDDILDGSHEDGLKILGELTTSKEANIIKLPNISATIPQLNAAISELRSLGFNIPTYPNEIKNENDKNVASRYAKVLGSAVNPVLRQGNSDRRCVRAVKEFARSNPHDIGKWSKEVKTRVAYMQKGDFYANERSIISERDDTFLVKFKGEDGTEKTLKELEILRGEVVDATFMSVKELDKFYEKAFKEAKQQGLLVSLHLKATMMKVSDPVIFAHAIEVFFKEAFLEFGEIFADLGVKAQNGLKDIFAKISSLNEPLRAKILAKFGEILDDSASLAMVDPSQGITNFHVPNDVIIDASMPAMIRNSGKMRGKDGKEEQTLAIIPDRTYATLYEACIEELKENGALDVRTIGSVSNVGLMAKKAEEYGSHDKTFIAQSDGEFIVSSKNGDEIFRFGVQKGDIFRMTQAKDDAIEAWINLALKRAKEAKEPLIFWLDAARAHDINLIKKLKRRLGEFEAANIKFEILDYAAACKKTLETIRSGKNVISVSGNVLRDYLTDLFPILELGTSSKMLSVVPLLSGGAMFETGAGGTAPMHARDMIASNHLRWDSLGEYLALIASLEHLSASRGEKKAEILSRTLNGAVAAYLKNNRSPKSGVKSPDARASHFYLALYWADELARNGAELAGKFRQMAQDLSQNEAEILKELCDVQGISVDFGGYFMPDEVKAAQIMRPSKILNQIIG,seq_1d8fa9b24586e868,n-acetyl-l-tryptophanamide +fold2_MD_idx003025,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSDIIWTKTDEAPLFASYSLFPIVQSFLKKGGIEIEQVDISLAGRILAAFDDILDGSHEDGLKILGELTTSKEANIIKLPNISATIPQLNAAISELRSLGFNIPTYPNEIKNENDKNVASRYAKVLGSAVNPVLRQGNSDRRCVRAVKEFARSNPHDIGKWSKEVKTRVAYMQKGDFYANERSIISERDDTFLVKFKGEDGTEKTLKELEILRGEVVDATFMSVKELDKFYEKAFKEAKQQGLLVSLHLKATMMKVSDPVIFAHAIEVFFKEAFLEFGEIFADLGVKAQNGLKDIFAKISSLNEPLRAKILAKFGEILDDSASLAMVDPSQGITNFHVPNDVIIDASMPAMIRNSGKMRGKDGKEEQTLAIIPDRTYATLYEACIEELKENGALDVRTIGSVSNVGLMAKKAEEYGSHDKTFIAQSDGEFIVSSKNGDEIFRFGVQKGDIFRMTQAKDDAIEAWINLALKRAKEAKEPLIFWLDAARAHDINLIKKLKRRLGEFEAANIKFEILDYAAACKKTLETIRSGKNVISVSGNVLRDYLTDLFPILELGTSSKMLSVVPLLSGGAMFETGAGGTAPMHARDMIASNHLRWDSLGEYLALIASLEHLSASRGEKKAEILSRTLNGAVAAYLKNNRSPKSGVKSPDARASHFYLALYWADELARNGAELAGKFRQMAQDLSQNEAEILKELCDVQGISVDFGGYFMPDEVKAAQIMRPSKILNQIIG,seq_1d8fa9b24586e868,n-acetyl-l-tryptophanamide +fold2_MD_idx003038,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSYDQIEVPDDGEKITVDEETGELSVPDNPIIPIIHGDGIGTDVGPAAQKVLDAAAEATGRSVSWMRVYAGSSARDKYDENLPEDTVSAIRNHRVAIKGPLTTPVGAGFRSLNVALRKKLDLYANVRPTYHLDGVPSPVKNPSAMDMVTFRENTEDVYAGIEWEAGTDEVQKVKEFVEEEMGADGVIHDGPVGIGIKPITEFGTKRLVREAIEYALENDRPSVTLVHKGNIMKFTEGAFRDWGYELAEEEFGDVTITEDELWEEYDGERPEDKVVVKDRIADNMLQQLLTSTADYDVIATMNLNGDYMSDAAGAQIGGLGIAPGANFGEGLCLAEPVHGSAPDIAGEDKANPTAMILSGRLMFEYMGWKDAGKLIRDAVEKTISDGDVTPDLERQIEGGNKLATSEYADKVVENIKELA,seq_f50c572504b1b368,h2o2 +fold2_WT_idx003040,test,C[C@@H](O)C(=O)SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O,MVVGRGLLGRRSLAALGAACARRGLGPALLGVFCHTDLRKNLTVDEGTMKVEVLPALTDNYMYLVIDDETKEAAIVDPVQPQKVVDAARKHGVKLTTVLTTHHHWDHAGGNEKLVKLESGLKVYGGDDRIGALTHKITHLSTLQVGSLNVKCLATPCHTSGHICYFVSKPGGSEPPAVFTGDTLFVAGCGKFYEGTADEMCKALLEVLGRLPPDTRVYCGHEYTINNLKFARHVEPGNAAIREKLAWAKEKYSIGEPTVPSTLAEEFTYNPFMRVREKTVQQHAGETDPVTTMRAVRREKDQFKMPRD,seq_4c54884d06f3d220,h2o2 +fold2_MD_idx003053,test,O=C(O)CCC(=O)C(=O)O,MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGWHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL,seq_bfd0ed1c4498f8e1,h2o2 +fold2_MD_idx003063,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MHIGLVGLGRMGLNLALNMLDHGHEVRGYDIIKATVDKAAAQGIKGAYSLEELAGQLKTPRLVWLMIPAGKAVDEVIEQLAPLLAPGDIIVDGGNSHYRDTLRRYKFLKEKGIHLVDSGTSGGVEGARHGACCMVGAEDEVFAYLEPLFKDITVPGGYLHTGPPGSGHYVKMVHNGIEYGMMQAIGEGMEVLAGAPFKLDLKEVARVWRHGSVIRGWLMDLMEKALAKDNTLDGIKDIAYSSGEGLWTIEEALRLKVPAPVITAALLMRYRSEQEESFATKVVAALRHEFGGHDVARK,seq_31f1e51898ef5dcd,h2o2 +fold2_MD_idx003067,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MHIGLVGLGRMGLNLALNMLDHGHEVRGYATTKATVDKAAAQGIKGAYSLEELAGQLKTPRLVWLMIPAGKAVDEVIEQLAPLLAPGDIIVDGGNSHYRDTLRRYKFLKEKGIHLVDSGTSGGVEGARHGACCMVGAEDEVFAYLEPLFKDITVPGGYLHTGPPGSGHYVKMVHNGIEYGMMQAIGEGMEVLAGAPFKLDLKEVARVWRHGSVIRGWLMDLMEKALAKDNTLDGIKDIAYSSGEGLWTIEEALRLKVPAPVITAALLMRYRSEQEESFATKVVAALRHEFGGHDVARK,seq_30addb02380724ca,h2o2 +fold2_MD_idx003071,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MHIGLVGLGRMGLNLALNMLDHGHEVRGYAIGKATVDKAAAQGIKGAYSLEELAGQLKTPRLVWLMIPAGKAVDEVIEQLAPLLAPGDIIVDGGNSHYRDTLRRYKFLKEKGIHLVDSGTSGGVEGARHGACCMVGAEDEVFAYLEPLFKDITVPGGYLHTGPPGSGHYVKMVHNGIEYGMMQAIGEGMEVLAGAPFKLDLKEVARVWRHGSVIRGWLMDLMEKALAKDNTLDGIKDIAYSSGEGLWTIEEALRLKVPAPVITAALLMRYRSEQEESFATKVVAALRHEFGGHDVARK,seq_c00dc4b549520dce,h2o2 +fold2_MD_idx003073,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MHIGLVGLGRMGLNLALNMLDHGHEVRGYAITKATVDKAAAQGIKGAYSLEELAGQLKTPRLVWLMIPAGKAVDEVIEQLAPLLAPGDIIVDGGNSHYRDTLRRYKFLKEKGIHLVDSGTSGGVEGARHGACCMVGAEDEVFAYLEPLFKDITVPGGYLHTGPPGSGHYVKMVHNGIEYGMMQAIGEGMEVLAGAPFKLDLKEVARVWRHGSVIRGWLMDLMEKALAKDNTLDGIKDIAYSSGEGLWTIEEALRLKVPAPVITAALLMRYRSEQEESFATKVVAALRHEFGGHDVARK,seq_650e47f521f66825,h2o2 +fold2_MD_idx003079,test,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MYKDLEGKVVVITGSSTGLGKSMAIRFATEKAKVVVNYRSKEDEANSVLEEIKKVGGEAIAVKGDVTVESDVINLVQSAIKEFGKLDVMINNAGLENPVSSHEMSLSDWNKVIDTNLTGAFLGSREAIKYFVENDIKGTVINMSSVHEKIPWPLFVHYAASKGGMKLMTKTLALEYAPKGIRVNNIGPGAINTPINAEKFADPEQRADVESMIPMGYIGEPEEIAAVAAWLASSEASYVTGITLFADGGMTQYPSFQAGRG,seq_46807ec1f63243a7,h2o2 +fold2_MD_idx003090,test,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MSGSENRCRFQKEVDKFFDTLRERTLRDHPQELCEYLMENAKKVAAELRGEVCERIPDAVSPELRSRALTIVVLGASGDGAKKKTFPALFQLYCNGMLPRDVNILGYARSTMEDVEKWKKDTLAGFFTRLDERGCHVGNFLRRISYMTGSYDRDEDFARLNERILRMEEAFQGPEKGGNRLFYLALPPSVFVGVCRGLSKGAMQKPELGWVRLIVEKPFGRDTETSEQLSNQLKPLFNERQVFRIDHYLGKEMVQNIIVTRFANRVFSALWNSNSIACVQITFKEKIGTAGRGGYFDSIGIIRDVIQNHLTQILSLLTMEKPRSLSAEDIRDEKVQVLRQVVPANPAECVLGQYTASADGSTPGYLDDPSVPKGSHCPTFAVLRLHVNNDRWHGVPFIIRAGKALEERLLDIRIQFKDEIRPFGESTQRNELVIRAQPSEAMYLKLTAKTPGLLNDTHQTELDLTYERRYDVTLPDAYESLIHEALLGNSTNFVRVDELDAAWRIYTPLLHAIDRGEVKVLPYAAGSCGPEEAQEFIRISGYKTTNGNAYKCSNA,seq_8245e2971bc6b075,h2o2 +fold2_MD_idx003097,test,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MAEQVALSRTQVCGILREELFQGDAFHQSDTHIFIIMGASGDLAKKKIYPTIWWLFRDGLLPENTFIVGYARSRLTVADIRKQSEPFFKATPEEKLKLEDFFARNSYVAGQYDDAASYQRLNSHMNALHLGSQANRLFYLALPPTVYEAVTKNIHESCMSQIGWNRIIVEKPFGRDLQSSDRLSNHISSLFREDQIYRIDHYLGKEMVQNLMVLRFANRIFGPIWNRDNIACVILTFKEPFGTEGRGGYFDEFGIIRDVMQNHLLQMLCLVAMEKPASTNSDDVRDEKVKVLKCISEVQANNVVLGQYVGNPDGEGEATKGYLDDPTVPRGSTTATFAAVVLYVENERWDGVPFILRCGKALNERKAEVRLQFHDVAGDIFHQQCKRNELVIRVQPNEAVYTKMMTKKPGMFFNPEESELDLTYGNRYKNVKLPDAYERLILDVFCGSQMHFVRSDELREAWRIFTPLLHQIELEKPKPIPYIYGSRVPTEADELMKRVGFQYEGTYKWVNPHKL,seq_3d9982a170907f80,h2o2 +fold2_WT_idx003097,test,OCCO,MNLSLSDLHRQVSRLVQQESGDCTGKLRGNVAANKETTFQGLTIASGARESEKVFAQTVLSHVANIVLTQEDTAKLLQSTVKHNLNNYELRSVGNGNSVLVSLRSDQMTLQDAKVLLEAALRQESGARGHVSSHSHSVLHAPGTPVREGLRSHLDPRTPPLPPRERPHTSGHHGAGEARATAPSTVSPYGPEARAELSSRLTTLRNTLAPATNDPRYLQACGGEKLNRFRDIQCCRQTAVRADLNANYIQVGNTRTIACQYPLQSQLESHFRMLAENRTPVLAVLASSSEIANQRFGMPDYFRQSGTYGSITVESKMTQQVGLGDGIMADMYTLTIREAGQKTISVPVVHVGNWPDQTAVSSEVTKALASLVDQTAETKRNMYESKGSSAVADDSKLRPVIHCRAGVGRTAQLIGAMCMNDSRNSQLSVEDMVSQMRVQRNGIMVQKDEQLDVLIKLAEGQGRPLLNS,seq_6cfafba942886eef,h2o2 +fold2_WT_idx003099,test,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MRILLSNDDGVHAPGIQTLAKALREFADVQVVAPDRNRSGASNSLTLESSLRTFTFENGDIAVQMGTPTDCVYLGVNALMRPRPDIVVSGINAGPNLGDDVIYSGTVAAAMEGRHLGFPALAVSLDGHKHYDTAAAVTCSILRALCKEPLRTGRILNINVPDLPLDQIKGIRVTRCGTRHPADQVIPQQDPRGNTLYWIGPPGGKCDAGPGTDFAAVDEGYVSITPLHVDLTAHSAQDVVSDWLNSVGVGTQW,seq_a9db09c3328f259c,h2o2 +fold2_WT_idx003101,test,[Co+2],MKQSHFFAHLSRLKLINRWPLMRNVRTENVSEHSLQVAMVAHALAAIKNRKFGGNVNAERIALLAMYHDASEVLTGDLPTPVKYFNSQIAQEYKAIEKIAQQKLVDMVPEELRDIFAPLIDEHAYSDEEKSLVKQADALCAYLKCLEELAAGNNEFLLAKTRLEATLEARRSQEMDYFMEIFVPSFHLSLDEISQDSPL,seq_4ef5fddb9ab50da3,h2o2 +fold2_MD_idx003105,test,C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C,MSVIAITGSASGIGAALKELLARAGHTVIGIDRGQADIEADLSTPGGRETAVAAVLDRCGGVLDGLVCCAGVGVTAANSGLVVAVNYFGVSALLDGLAEALSRGQQPAAVIVGSIAATQPGAAELPMVEAMLAGDEARAIELAEQQGQTHLAFAGSKYAVTCLARRNVVDWAGRGVRLNVVAPGAVETPLLQASKADPRYGESTRRFVAPLGRGSEPREVAEAIAFLLGPQASFIHGSVLFVDGGMDALMRAKTF,seq_4edd1944b8086763,h2o2 +fold2_WT_idx003106,test,N=c1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(O)n1,MRILLSNDDGVHAPGIQTLAKALREFADVQVVAPDRNRSGASNSLTLESSLRTFTFENGDIAVQMGTPTDCVYLGVNALMRPRPDIVVSGINAGPNLGDDVIYSGTVAAAMEGRHLGFPALAVSLDGHKHYDTAAAVTCSILRALCKEPLRTGRILNINVPDLPLDQIKGIRVTRCGTRHPADQVIPQQDPRGNTLYWIGPPGGKCDAGPGTDFAAVDEGYVSITPLHVDLTAHSAQDVVSDWLNSVGVGTQW,seq_a9db09c3328f259c,h2o2 +fold2_MD_idx003114,test,OCC(O)CO,MAAERVFISPAKYVQGKNVITKIANYLEGIGNKTVVIADEIVWKIAGHTIVNELKKGNIAAEEVVFSGEASRNEVERIANIARKAEAAIVIGVGGGKTLDTAKAVADELDAYIVIVPTAASTDAPTSALSVIYSDDGVFESYRFYKKNPDLVLVDTKIIANAPPRLLASGIADALATWVEARSVIKSGGKTMAGGIPTIAAEAIAEKCEQTLFKYGKLAYESVKAKVVTPALEAVVEANTLLSGLGFESGGAAAAHAIHNGFTALEGEIHHLTHGEKVAFGTLVQLALEEHSQQEIERYIELYLSLDLPVTLEDIKLKDASREDILKVAKAATAEGETIHNAFNVTADDVADAIFAADQYAKAYKEKHRK,seq_dd39f47099a4890c,h2o2 +fold2_WT_idx003114,test,CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)O,MTLRAAVFDLDGVLALPAVFGVLGRTEEALALPRGLLNDAFQKGGPEGATTRLMKGEITLSQWIPLMEENCRKCSETAKVCLPKNFSIKEIFDKAISARKINRPMLQAALMLRKKGFTTAILTNTWLDDRAERDGLAQLMCELKMHFDFLIESCQVGMVKPEPQIYKFLLDTLKASPSEVVFLDDIGANLKPARDLGMVTILVQDTDTALKELEKVTGIQLLNTPAPLPTSCNPSDMSHGYVTVKPRVRLHFVELGSGPAVCLCHGFPESWYSWRYQIPALAQAGYRVLAMDMKGYGESSAPPEIEEYCMEVLCKEMVTFLDKLGLSQAVFIGHDWGGMLVWYMALFYPERVRAVASLNTPFIPANPNMSPLESIKANPVFDYQLYFQEPGVAEAELEQNLSRTFKSLFRASDESVLSMHKVCEAGGLFVNSPEEPSLSRMVTEEEIQFYVQQFKKSGFRGPLNWYRNMERNWKWACKSLGRKILIPALMVTAEKDFVLVPQMSQHMEDWIPHLKRGHIEDCGHWTQMDKPTEVNQILIKWLDSDARNPPVVSKM,seq_ef5518cd3857fb4b,h2o2 +fold2_WT_idx003120,test,C[n+]1cn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c2[nH]c(=N)nc(O)c21,MAEEVSTLMKATVLMRQPGRVQEIVGALRKGGGDRLQVISDFDMTLSRFAYNGKRCPSSYNILDNSKIISEECRKELTALLHHYYPIEIDPHRTVKEKLPHMVEWWTKAHNLLCQQKIQKFQIAQVVRESNAMLREGYKTFFNTLYHNNIPLFIFSAGIGDILEEIIRQMKVFHPNIHIVSNYMDFNEDGFLQGFKGQLIHTYNKNSSACENSGYFQQLEGKTNVILLGDSIGDLTMADGVPGVQNILKIGFLNDKVEERRERYMDSYDIVLEKDETLDVVNGLLQHILCQGVQLEMQGP,seq_cf93db4ee2e93352,h2o2 +fold2_WT_idx003121,test,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,MAEEVSTLMKATVLMRQPGRVQEIVGALRKGGGDRLQVISDFDMTLSRFAYNGKRCPSSYNILDNSKIISEECRKELTALLHHYYPIEIDPHRTVKEKLPHMVEWWTKAHNLLCQQKIQKFQIAQVVRESNAMLREGYKTFFNTLYHNNIPLFIFSAGIGDILEEIIRQMKVFHPNIHIVSNYMDFNEDGFLQGFKGQLIHTYNKNSSACENSGYFQQLEGKTNVILLGDSIGDLTMADGVPGVQNILKIGFLNDKVEERRERYMDSYDIVLEKDETLDVVNGLLQHILCQGVQLEMQGP,seq_cf93db4ee2e93352,h2o2 +fold2_MD_idx003124,test,C[C@@H](O)CO,MTKIITSPSKFIQGPDELSRLSAYTERLGKKAFIIADDFVTGLVGKTVEESYAGKETGYQMALFGGECSKPEIERLCEMSKSEEADVVVGIGGGKTLDTAKAVGYYNNIPVIVAPTIASTDAPTSALSVIYKENGEFEEYLMLPLNPTFVIMDTKVIASAPARLLVSGMGDALATYFEARATKRANKTTMAGGRVTEAAIALAKLCYDTQILEGLKAKLAAEKHLVTEAVEKIIEANTYLSGIGSESGGLAAAHAIHNGLTVLEETHHMYHGEKVAFGTLAQLILEDAPKAEIEEVVSFCLSVGLPVTLGDLGVKELNEEKLRKVAELSCAEGETIYNMPFEVTPDLVYAAIVTADSVGRYYKEKWA,seq_4ebe7ff750924168,h2o2 +fold2_WT_idx003127,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O,MANIDLHFHSRTSDGALTPTEVIDRAAARAPALLALTDHDCTGGLAEAAAAAARRGIPFLNGVEVSVSWGRHTVHIVGLGIDPAEPALAAGLKSIREGRLERARQMGASLEAAGIAGCFDGAMRWCDNPEMISRTHFARHLVDSGAVKDMRTVFRKYLTPGKPGYVSHQWASLEDAVGWIVGAGGMAVIAHPGRYDMGRTLIERLILDFQAAGGQGIEVASGSHSLDDMHKFALHADRHGLYASSGSDFHAPGEGGRDVGHTEDLPPICRPIWRELEARILRPAD,seq_1b786ef75873474c,h2o2 +fold2_WT_idx003149,test,CCCCCCCCCCCCCCCC/C=C\OC[C@@H](O)COP(=O)(O)OCCN,MHPMRRAVVLVVTVALVLAFPGPAAGETTRTTDNPWLDARVLNMAHAGGENEAPANTLYAFKRAVKLGANMLELDVQSTKDDQLVVIHNATVDQTTDGTGKVRDLTFEQVHELDAAYNFIPGRHAVPGEPPESYPLRGVRTGEKKPPPGYQPSDFAIPKLADVLEAFPRTPINIEIKGTSDADIPSFLHNAKLLARLLKKTGRTDFIVTSFNDLAVAKFHLLAPDIPIAPGMAGLAAYFLLGVKPMHGTVALQIPVRYQGLEIATPEFIRRAHADGYAVHVWFSGTAPDDEATYNRIIDSCADGLMPAYPALLERILDERGIERPGRPGVDPCG,seq_e837cad6537dd8a1,h2o2 +fold2_WT_idx003153,test,CCOP(=O)(OCC)Oc1ccc([N+](=O)[O-])cc1,MAKLIALTLLGMGLALFRNHQSSYQTRLNALREVQPVELPNCNLVKGIETGSEDLEILPNGLAFISSGLKYPGIKSFNPNSPGKILLMDLNEEDPTVLELGITGSKFDVSSFNPHGISTFTDEDNAMYLLVVNHPDAKSTVELFKFQEEEKSLLHLKTIRHKLLPNLNDIVAVGPEHFYGTNDHYFLDPYLQSWEMYLGLAWSYVVYYSPSEVRVVAEGFDFANGINISPDGKYVYIAELLAHKIHVYEKHANWTLTPLKSLDFNTLVDNISVDPETGDLWVGCHPNGMKIFFYDSENPPASEVLRIQNILTEEPKVTQVYAENGTVLQGSTVASVYKGKLLIGTVFHKALYCEL,seq_0883c4533ed35d21,h2o2 +fold2_MD_idx003153,test,OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,MKLNKQNLTQLAPEVKLPAYTLADTRQGIAHIGVGGFHRAHQAYYTDALMNTGEGLDWSICGVGLRSEDRKAADDLAGQDYLFTLYELGDTDDTEVRVIGSISDMLLAEDSAQALIDKLASPEIRIVSLTITEGGYCIDDSNGEFMAHLPQIQHDLAHPSSPKTVFGFICAALTQRRAAGIPAFTVMSCDNLPHNGAVTRKALLAFAALHNAELHDWIKAHVSFPNAMVDRITPMTSTAHRLQLHDEHGIDDAWPVVCEPFVQWVLEDKFVNGRPAWEKVGVQFTDDVTPYEEMKIGLLNGSALALTYLGFLKGYRFVHETMNDPLFVAYMRAYMDLDVTPNLAPVPGIDLTDYKQTLVDRFSNQAIADQLERVCSDGSSAFPKFTVPTINRLIADGRETERAALVVAAWALYLKGVDENGVSYTIPDPRAEFCQGLVSDDALISQRLLAVEEIFGTAIPNSPEFVAAFERCYGSLRDNGVTTTLKHLLKKPV,seq_7fb1865dfd25638a,h2o2 +fold2_MD_idx003175,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MEVGFLGLGIMGKAMSMNLLKNGFKVTVWNRTLSKCDELVEHGASVCESPAEVIKKCKYTIAMLSDPCAALSVVFDKGGVLEQICEGKGYIDMSTVDAETSLKINEAITGKGGRFVEGPVSGSKKPAEDGQLIILAAGDKALFEESIPAFDVLGKRSFYLGQVGNGAKMKLIVNMIMGSMMNAFSEGLVLADKSGLSSDTLLDILDLGAMTNPMFKGKGPSMNKSSYPPAAPLKHQQKDMRLALALGDENAVSMPVAAAANEAFKKARSLGLGDLDFSAVIEAVKFSRE,seq_3a99d6d50a1077e1,h2o2 +fold2_MD_idx003177,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MEVGFLGLGIMGKAMSMNLLKNGFKVTVWNRTLSKCDELVEHGASVCESPAEVIKKCKYTIAMLSDPCAALSVVFDKGGVLEQICEGKGYIDMSTVDAETSLKINEAITGKGGRFVEGPVSGSKKPAEDGQLIILAAGDKALFEESIPAFDVLGKRSFYLGQVGNGAKMKLIVAMIMGSMMNAFSEGLVLADKSGLSSDTLLDILDLGAMTNPMFKGKGPSMNKSSYPPAFPLKHQQKDMRLALALGDENAVSMPVAAAANEAFKKARSLGLGDLDFSAVIEAVKFSRE,seq_9a1f7d74417cdda9,h2o2 +fold2_MD_idx003182,test,CC(C)[C@H](C(=O)O)[C@@H](O)C(=O)O,MKKRIALLPGDGIGPEVLESATDVLKSVAERFNHEFEFEYGLIGGAAIDEHHNPLPEETVAACKNADAILLGAVGGPKWDQNPSELRPEKGLLSIRKQLDLFANLRPVKVFESLSDASPLKKEYIDNVDFVIVRELTGGLYFGQPSKRYVNTEGEQEAVDTLFYKRTEIERVIREGFKMAAARKGKVTSVDKANVLESSRLWREVAEDVAQEFPDVKLEHMLVDNAAMQLIYAPNQFDVVVTENMFGDILSDAASMLTGSLGMLPSASLSSSGLHLFEPVHGSAPDIAGKGMANPFAAILSAAMLLRTSFGLEEEAKAVEDAVNKVLASGKRTRDLARSEEFSSTQAITEEVKAAIMSENTISNV,seq_efd2a9d4f44071d8,h2o2 +fold2_WT_idx003183,test,CC(O)=N[C@@H]1[C@@H](O)C[C@](Oc2ccc3c(C)cc(=O)oc3c2)(C(=O)O)O[C@H]1C(O)[C@H](O)CO,MEEVTTCSFNSPLFRQEDDRGITYRIPALLYIPPTHTFLAFAEKRSTRRDEDALHLVLRRGLRIGQLVQWGPLKPLMEATLPGHRTMNPCPVWEQKSGCVFLFFICVRGHVTERQQIVSGRNAARLCFIYSQDAGCSWSEVRDLTEEVIGSELKHWATFAVGPGHGIQLQSGRLVIPAYTYYIPSWFFCFQLPCKTRPHSLMIYSDDLGVTWHHGRLIRPMVTVECEVAEVTGRAGHPVLYCSARTPNRCRAEALSTDHGEGFQRLALSRQLCEPPHGCQGSVVSFRPLEIPHRCQDSSSKDAPTIQQSSPGSSLRLEEEAGTPSESWLLYSHPTSRKQRVDLGIYLNQTPLEAACWSRPWILHCGPCGYSDLAALEEEGLFGCLFECGTKQECEQIAFRLFTHREILSHLQGDCTSPGRNPSQFKSN,seq_0b085b880af4313f,h2o2 +fold2_MD_idx003184,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MKVAVLPGDGIGPEVTEAALKVLRALDEAEGLGLAYEVFPFGGAAIDAFGEPFPEPTRKGVEEAEAVLLGSVGGPKWDGLPRKIRPETGLLSLRKSQDLFANLRPAKVFPGLERLSPLKEEIARGVDVLIVRELTGGIYFGEPRGMSEAEAWNTERYSKPEVERVARVAFEVARKRRKHVVSVDKANVLEVGEFWRKTVEEVGRGYPDVALEHQYVDAMAMHLVRSPARFDVVVTGNIFGDILSDLASVLPGSLGLLPSASLGRGTPVFEPVHGSAPDIAGKGLANPTAAILSAAMMLEHAFGLVELARKVEDAVAKALLEAPPPDLGGSAGTEAFTATVLRHLA,seq_4d7626425e2bf4a4,h2o2 +fold2_WT_idx003190,test,O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO,MKNQFQYCCIVILSVVMLFVSLLIPQASSAAVNGKGMNPDYKAYLMAPLKKIPEVTNWETFENDLRWAKQNGFYAITVDFWWGDMEKNGDQQFDFSYAQRFAQSVKNAGMKMIPIISTHQCGGNVGDDCNVPIPSWVWNQKSDDSLYFKSETGTVNKETLNPLASDVIRKEYGELYTAFAAAMKPYKDVIAKIYLSGGPAGELRYPSYTTSDGTGYPSRGKFQAYTEFAKSKFRLWVLNKYGSLNEVNKAWGTKLISELAILPPSDGEQFLMNGYLSMYGKDYLEWYQGILENHTKLIGELAHNAFDTTFQVPIGAKIAGVHWQYNNPTIPHGAEKPAGYNDYSHLLDAFKSAKLDVTFTCLEMTDKGSYPEYSMPKTLVQNIATLANEKGIVLNGENALSIGNEEEYKRVAEMAFNYNFAGFTLLRYQDVMYNNSLMGKFKDLLGVTPVMQTIVVKNVPTTIGDTVYITGNRAELGSWDTKQYPIQLYYDSHSNDWRGNVVLPAERNIEFKAFIKSKDGTVKSWQTIQQSWNPVPLKTTSHTSSW,seq_b56cd7f668b2120a,nitrite +fold2_MD_idx003190,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MKVAVLPGDGIGPEVTEAALKVLRALDEAEGLGLAYEVFPFGGAAIDAFGEPFPEPTLKGVEEAEAVLLGSVGGPKWDGLPRKIRPETGLLSLRKSQDLFANLRPAKVFPGLERLSPLKEEIARGVDVLIVRELTGGIYFGEPRGMSEAEAWNTERYSKPEVERVARVAFEAARKRRKHVVSVDKANVLEVGEFWRKTVEEVGRGYPDVALEHQYVDAMAMHLVRSPARFDVVVTGNIFGDILSDLASVLPGSLGLLPSASLGRGTPVFEPVHGSAPDIAGKGIANPTAAILSAAMMLEHAFGLVELARKVEDAVAKALLETPPPDLGGSAGTEAFTATVLRHLA,seq_8064f0a301302399,nitrite +fold2_WT_idx003201,test,OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,MWWKEAVIYQVYPRSFQDTNGDGVGDLEGVRRRLPYLKSLGVDALWLSPFYKSPMKDFGYDVADYCDVDPVFGTLQDFDRLLEEAHALGLKVLVDLVPNHTSSEHPWFLESRASRNSPKRDWYIWKDPAPDGGPPNNWQSFFGGPAWTLDEATGQYYLHQFLPEQPDLNWRNPEVREAIYEVMRFWLRRGVDGFRVDVLWLLAEDLLFRDEPGNPDWRPGMWDRGRHLHIFTEDQPETYAYVREMRQVLDEFSEPGRERVMVGEIYLPYPQLVRYYQAGCHLPFNFHLIFRGLPDWRPENLARIVEEYESLLTRWDWPNWVLGNHDQPRLASRLGEAQARVAAMLLFTLRGTPTWYYGDEIGMKNGEIPPEKVQDPAALRQKDRLGEHNLPPGRDPERTPMQWDDTPFAGFSTVEPWLPVNPDYKTRNVAAQEQDPRSMLHLVRRLIALRKDPDLLYGAYRTYRAREGVYAYLRGEGWLVALNLTEKEKALELPRGGRVVLSTHLDREERVGERLFLRPDEGVAVRLD,seq_517f44a78730ab5e,h2o2 +fold2_WT_idx003205,test,O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO,MKAVIVFCLMALSIVDAAWKPLPENLKEDLIVYQVYPRSFKDSNGDGIGDIEGIKEKLDHFLEMGVDMFWLSPIYPSPMVDFGYDISNYTDVHPIFGTISDLDNLVSAAHEKGLKIILDFVPNHTSDQHEWFQLSLKNIEPYNNYYIWHPGKIVNGKRVPPTNWVGVFGGSAWSWREERQAYYLHQFAPEQPDLNYYNPVVLDDMQNVLRFWLRRGFDGFRVDALPYICEDMRFLDEPLSGETNDPNKTEYTLKIYTHDIPETYNVVRKFRDVLDEFPQPKHMLIEAYTNLSMTMKYYDYGADFPFNFAFIKNVSRDSNSSDFKKLVDNWMTYMPPSGIPNWVPGNHDQLRLVSRFGEEKARMITTMSLLLPGVAVNYYGDEIGMSDTYISWEDTQDPQGCGAGKENYQTMSRDPARTPFQWDDSVSAGFSSSSNTWLRVNENYKTVNLAAEKKDKNSFFNMFKKFASLKKSPYFKEANLNTRMLNDNVFAFSRETEDNGSLYAILNFSNEEQIVDLKAFNNVPKKLNMFYNNFNSDIKSISNNEQVKVSALGFFILISQDAKFGNF,seq_d3d2e125d03f7c0d,h2o2 +fold2_WT_idx003218,test,CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,MGRIKSSSGRCSTARLEAVAVLVVVFGVASSSLRGCIAQQSGGGLTRGSFPEGFVFGTASAAYQYEGAVKEDGRGQTIWDTFAHTFGKITDFSNADVAVDQYHRFEEDIQLMADMGMDAYRFSIAWSRIYPNGVGQVNQAGIDHYNKLIDALLAKGIQPYVTLYHWDLPQALEDKYKGWLDRQIVDDFAAYAETCFREFGDRVKHWITLNEPHTVAIQGYDAGLQAPGRCSVLLHLYCKAGNSGTEPYVVAHHFILAHAAAASIYRTKYKATQNGQLGIAFDVMWFEPMSNTTIDIEAAKRAQEFQLGWFADPFFFGDYPATMRARVGERLPRFTADEAAVVKGALDFVGINHYTTYYTRHNNTNIIGTLLNNTLADTGTVSLPFKNGKPIGDRANSIWLYIVPRGMRSLMNYVKERYNSPPVYITENGMDDSNNPFISIKDALKDSKRIKYHNDYLTNLAASIKEDGCDVRGYFAWSLLDNWEWAAGYSSRFGLYFVDYKDNLKRYPKNSVQWFKALLKT,seq_2af6261b1e6885ff,h2o2 +fold2_MD_idx003218,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MTANPSLVLNKIDDISFETYDAPEISEPTDVLVQVKKTGICGSDIHFYAHGRIGNFVLTKPMVLGHESAGTVVQVGKGVTSLKVGDNVAIEPGIPCRFCDECKSGHYNLCPHMAFAATPNSKEGEPNPPGTLCKYFKSPEDFLVKLPDHVSLELGALVEPLSVGVHASKLGSVAFGDYVAVFGAGPVGLLAAAVAKTFGAKGVIVVARSDRKLKMAKDIGAATHTFNSKTGGSEELIKAFGGNVPNVVLECTGAEPCIKLGVDAIAPGGRFVQVGNAAGPVSFPITVFAMKELTLFGSFRYGFNDYKTAVGIFDTNYQNGRENAPIDFEQLITHRYKFKDAIEAYDLVRAGKGAVKCLIDGPE,seq_4e03ea87a64d70d6,h2o2 +fold2_WT_idx003235,test,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,MGCAPAAHYLPGGGWRRLLVVVVALVVLDRAGARVRAADDDTGGLSRAAFPKGFVFGTATSAFQVEGMAASGGRGPSIWDPFVHTPGNIAGNGNADVTTDEYHRYKEDVDLLKSLNFDAYRFSISWSRIFPDGEGKVNTEGVAYYNNLIDYVIKQGLIPYVNLNHYDLPLALQKKYEGWLSPKIVGVFSDYAEFCFKTYGDRVKNWFTFNEPRIVAALGHDTGTDPPNRCTKCAAGGNSATEPYIVAHNIILSHATAVDRYRNKFQASQKGKIGIVLDFNWYEPLTNSTEDQAAAQRARDFHVGWFLDPLINGQYPKNMRDIVKERLPTFTPEQAKLVKGSADYFGINQYTANYMADQPAPQQAATSYSSDWHVSFIFQRNGVPIGQQANSNWLYIVPTGMYGAVNYIKEKYNNPTIIISENGMDQSGNLTREEFLHDTERIEFYKNYLTELKKAIDDGANVVAYFAWSLLDNFEWLSGYTSKFGIVYVDFTTLKRYPKDSANWFKNMLQASGPGSKSGSGTSDSQVGSATSASHPVGSAISSSHRLLLPLLVSLHFLFPSFFMFLSL,seq_d6b8c3ed02caefde,h2o2 +fold2_MD_idx003237,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MTANPSLVLNKIDDISFETYDAPEISEPTDVLVQVKKTGICGSDIHFYAHGRIGNFVLTKPMVLGHESAGTVVQVGKGVTSLKVGDNVAIEPGIPSRFSDEYKSGHYNLCPHMAFAATPNSKEGEPNPPGTLCKYFKSPEDFLVKLPDHVSLELGALVEPLSVGVHASKLGSVAFGDYVAVFGAGPVGLLAAAVAKTFGAKGVIVVARSDNKLKMAKDIGAATHTFNSKTGGSEELIKAFGGNVPNVVLECTGAEPCIKLGVDAIAPGGRFVQVGNAAGPVSFPITVFAMKELTLFGSFRYGFNDYKTAVGIFDTNYQNGRENAPIDFEQLITHRYKFKDAIEAYDLVRAGKGAVKCLIDGPE,seq_ee44a7a3fd1bff2f,naphthalene +fold2_WT_idx003248,test,Cc1ncc(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(CO)c1O,MAARRANCALVLVLALALLAARDAGAAAVPKPNWLGGLSRAAFPKRFVFGTATSAYQVEGMAASGGRGPSIWDAFAHTPGNVAGNQNGDVATDQYHRYKEDVNLMKSLNFDAYRFSISWSRIFPDGEGRVNQEGVAYYNNLINYLLQKGITPYVNLYHYDLPLALEKKYGGWLNAKMADLFTEYADFCFKTFGNRVKHWFTFNEPRIVALLGYDQGTNPPKRCTKCAAGGNSATEPYIVAHNFLLSHAAAVARYRTKYQAAQQGKVGIVLDFNWYEALSNSTEDQAAAQRARDFHIGWYLDPLINGHYPQIMQDLVKDRLPKFTPEQARLVKGSADYIGINQYTASYMKGQQLMQQTPTSYSADWQVTYVFAKNGKPIGPQANSNWLYIVPWGMYGCVNYIKQKYGNPTVVITENGMDQPANLSRDQYLRDTTRVHFYRSYLTQLKKAIDEGANVAGYFAWSLLDNFEWLSGYTSKFGIVYVDFNTLERHPKASAYWFRDMLKH,seq_84330cb906514faf,o2 +fold2_WT_idx003252,test,O=C[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO,MIIGIMKTFLLTICFLSVQTGMVAIAQDKEQTPVYLDDTQPIEVRVQDALNRMTVEEKTRLSYAQGKFSSPGCPRLGIPELWMSDGPHGVRAEINWNDWGYAGWTNDSCTAFPALTCLAASWNPLLAAKYGYAIGEEARYREKDVLLGPGVNIYRTPLNGRNFEYMGEDPYLASELCVPYIQGVQKNGVAACVKHYALNNQELWRGHIDVQLSDRALYEIYLPAFKAAVERGKAWSIMGAYNKVRGTHATHHKLLNNDILKGEWNFDGCVITDWGAAHDTYEAAMYGLDIEMGSYTNGLTSESEFGYDDYYLGKSYLKMVREGKIPMEVVNDKAARVLRLIFRTAMNRRKPFGALTSEEHYRTAYEIATEGIVLLKNGTGKKQPALLPVPQGKYKRILVVGDNATRNLMLGGGSSELKVQKVISSLDGIKAKFGDGVVYAQGYTSGRPMYGRADVIPQVTVDSLRNDAVEKAMNSDLVIFVGGLNKNHFQDCEGGDRLSYELPFAQNELIEALLKVNKNLVAVIVSGNAVEMPWVKEIPSIVQSWYLGSVGGEALADVLSGEVTPSGKLPFSYPVKLEDCPAHFFGEISYPGDSIRQEYKEDILVGYRWYDTKKVQPLFPFGYGMSYTTFEYSKPVISAQTMNTDGSIDVSVKVKNTGKVAGKEIIQLYIGDEECSVLRPVKELKDFRKVQLLPNEEKEVKFTIKPEALQFFDDKQRTWVAEPGKFKAYIAASSSDIRGTVTFEYIQ,seq_1258daca9b913736,l-tryptophan +fold2_MD_idx003257,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MSLPVVLIADKLAPSTVAALGDQVEVRWVDGPDRDKLLAAVPEADALLVRSATTVDAEVLAAAPKLKIVARAGVGLDNVDVDAATARGVLVVNAPTSNIHSAAEHALALLLAASRQIPAADASLREHTWKRSSFSGTEIFGKTVGVVGLGRIGQLVAQRIAAFGAYVVAYDPYVSPARAAQLGIELLSLDDLLARADFISVHLPKTPETAGLIDKEALAKTKPGVIIVNAARGGLVDEAALADAITGGHVRAAGLDVFATEPCTDSPLFELAQVVVTPHLGASTAEAQDRAGTDVAESVRLALAGEFVPDAVNVGVGVVNEEVAPWLDLVRKLGVLAGVLSDELPVSLSVQVRGELAAEEVEVLRLSALRGLFSAVIEDAVTFVNAPALAAERGVTAEICKASESPNHRSVVDVRAVGADGSVVTVSGTLYGPQLSQKIVQINGRHFDLRAQGINLIIHYVDRPGALGKIGTLLGTAGVNIQAAQLSEDAEGPGATILLRLDQDVPDDVRTAIAAAVDAYKLEVVDLS,seq_c7c3a6b962688615,l-tryptophan +fold2_MD_idx003262,test,O=C(O)[C@H](O)COP(=O)(O)O,MAKVSLEKDKIKFLLVEGVHQKALESLRAAGYTNIEFHKGALDDEQLKESIRDAHFIGLRSRTHLTEDVINAAEKLVAIGCFCIGTNQVDLDAAAKRGIPVFNAPFSNTRSVAELVIGELLLLLRGVPEANAKAHRGVWNKLAAGSFEARGKKLGIIGYGHIGTQLGILAESLGMYVYFYDIENKLPLGNATQVQHLSDLLNMSDVVSLHVPENPSTKNMMGAKEISLMKPGSLLINASRGTVVDIPALCDALASKHLAGAAIDVFPTEPATNSDPFTSPLCEFDNVLLTPHIGGSTQEAQENIGLEVAGKLIKYSDNGSTLSAVNFPEVSLPLHGGRRLMHIAENRPGVLTALNKIFAEQGVNIAAQYLQTSAQMGYVVIDIEADEDVAEKALQAMKAIPGTIRARLLY,seq_7470ef327d87cf1b,l-tryptophan +fold2_MD_idx003270,test,O=C(O)[C@H](O)COP(=O)(O)O,MAKVSLEKDKIKFLLVEGVHQKALESLRAAGYTNIEFHKGALDDEQLKESIRDAHFIGLRSRTHLTEDVINAAEKLVAIGCFCIGTNQVDLDAAAKRGIPVFNAPFSNTRSVAELVIGELLLLLRGVPEANAKAHRGVWNKLAAGSFEARGKKLGIIGYGHIGTQLGILAESLGMYVYFYDIENKLPLGNATQVQHLSDLLNMSDVVSLHVPENPSTKNMMGAKEISLMKPGSLLINASRGTVVDIPALCDALASKHLAGAAIDVFPTEPATNSDPFTSPLCEFDNVLLTPHIGGSTQEAQENIGLEVAGKLIKYSDNGSTLSAVNFPEVSLPLHGGARLMHIHENRPGVLTALNKIFAEQGVNIAAQYLQTSAQMGYVVIDIEADEDVAEKALQAMKAIPGTIRARLLY,seq_2783de30e412fda6,linoleate +fold2_WT_idx003283,test,NC(CO)(CO)CO,MKKRKILSLIAFLCISFIANAQQKLTSPDNNLVMTFQVDSKGAPTYELTYKNKVVIKPSTLGLELKKEDNTRTDFDWVDRRDLTKLDSKTNLYDGFEVKDTQTATFDETWQPVWGEEKEIRNHYNELAVTLYQPMNDRSIVIRFRLFNDGLGFRYEFPQQKSLNYFVIKEEHSQFGMNGDHIAFWIPGDYDTQEYDYTISRLSEIRGLMKEAITPNSSQTPFSQTGVQTALMMKTDDGLYINLHEAALVDYSCMHLNLDDKNMVFESWLTPDAKGDKGYMQTPCNTPWRTIIVSDDARNILASRITLNLNEPCKIADAASWVKPVKYIGVWWDMITGKGSWAYTDELTSVKLGETDYSKTKPNGKHSANTANVKRYIDFAAAHGFDAVLVEGWNEGWEDWFGNSKDYVFDFVTPYPDFDVKEIHRYAARKGIKMMMHHETSASVRNYERHMDKAYQFMADNGYNSVKSGYVGNIIPRGEHHYGQWMNNHYLYAVKKAADYKIMVNAHEATRPTGICRTYPNLIGNESARGTEYESFGGNKVYHTTILPFTRLVGGPMDYTPGIFETHCNKMNPANNSQVRSTIARQLALYVTMYSPLQMAADIPENYERFMDAFQFIKDVALDWDETNYLEAEPGEYITIARKAKDTDDWYVGCTAGENGHTSKLVFDFLTPGKQYIATVYADAKDADWKENPQAYTIKKGILTNKSKLNLHAANGGGYAISIKEVKDKSEAKGLKRL,seq_0b30c7fffbad962e,fe2+ +fold2_WT_idx003284,test,O=[N+]([O-])c1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1,MLRPVETPTREIKKLDGLWAFSLDRENCGIDQRWWESALQESRAIAVPGSFNDQFADADIRNYAGNVWYQREVFIPKGWAGQRIVLRFDAVTHYGKVWVNNQEVMEHQGGYTPFEADVTPYVIAGKSVRITVCVNNELNWQTIPPGMVITDENGKKKQSYFHDFFNYAGIHRSVMLYTTPNTWVDDITVVTHVAQDCNHASVDWQVVANGDVSVELRDADQQVVATGQGTSGTLQVVNPHLWQPGEGYLYELCVTAKSQTECDIYPLRVGIRSVAVKGEQFLINHKPFYFTGFGRHEDADLRGKGFDNVLMVHDHALMDWIGANSYRTSHYPYAEEMLDWADEHGIVVIDETAAVGFNLSLGIGFEAGNKPKELYSEEAVNGETQQAHLQAIKELIARDKNHPSVVMWSIANEPDTRPQGAREYFAPLAEATRKLDPTRPITCVNVMFCDAHTDTISDLFDVLCLNRYYGWYVQSGDLETAEKVLEKELLAWQEKLHQPIIITEYGVDTLAGLHSMYTDMWSEEYQCAWLDMYHRVFDRVSAVVGEQVWNFADFATSQGILRVGGNKKGIFTRDRKPKSAAFLLQKRWTGMNFGEKPQQGGKQ,seq_54f97fc0e71d1672,catechol +fold2_MD_idx003289,test,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O,MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWSCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ,seq_7ab55925ed29e318,l-cysteine +fold2_WT_idx003291,test,O=[N+]([O-])c1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1[N+](=O)[O-],MIKVRVPDFSDKKFSDRWRYCVGTGRLGLALQKEYIETLKYVKENIDFKYIRGHGLLCDDVGIYREDVVGDEVKPFYNFTYIDRIFDSFLEIGIRPFVEIGFMPKKLASGTQTVFYWEGNVTPPKDYEKWSDLVKAVLHHFISRYGIEEVLKWPFEIWNEPNLKEFWKDADEKEYFKLYKVTAKAIKEVNENLKVGGPAICGGADYWIEDFLNFCYEENVPVDFVSRHATTSKQGEYTPHLIYQEIMPSEYMLNEFKTVREIIKNSHFPNLPFHITEYNTSYSPQNPVHDTPFNAAYIARILSEGGDYVDSFSYWTFSDVFEERDVPRSQFHGGFGLVALNMIPKPTFYTFKFFNAMGEEMLYRDEHMLVTRRDDGSVALIAWNEVMDKTENPDEDYEVEIPVRFRDVFIKRQLIDEEHGNPWGTWIHMGRPRYPSKEQVNTLREVAKPEIMTSQPVANDGYLNLKFKLGKNAVVLYELTERIDESSTYIGLDDSKINGY,seq_f27939abf71bf750,l-cysteine +fold2_MD_idx003295,test,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAASYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ,seq_573550437889420a,fe2+ +fold2_MD_idx003296,test,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLVRHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ,seq_52dd23d0886a051f,l-cysteine +fold2_WT_idx003306,test,O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c([N+](=O)[O-])c1,MAQLTLEEKAGLCSGESFWRTKAIDRLGIPSIMMTDGPHGLRKQAGEADHLGLNESIPATCFPTAAGLASSWDRELVRKVGEALGKESQAENVSILLGPGANIKRSPLCGRNFEYFSEDPYLTGELAAAHIAGVQSQGVGTSLKHFAVNNQEHRRMTTDAVVDERTLREIYLTGFEIAVKKSQPWTVMSAYNRMNGTYCSENETLLTRILKEEWGHEGIVVSDWGAVNEAAASVAAGMELEMPSSHGIGQRKIVAAVESGELSVEALDRAVTRLLTVIFKAVDSRKTDATYDKEAHHLLAREIARESMVLLKNEGNLLPLAKTGKLAIIGAMAEQVRYQGGGSSHIKPTKLDSIRDEIEKSARSAEIRYSKGYLLESDESDESLLNEAKQAAADSDVAVLFVGLPDRYESEGYDRTHLNLPANHIELIERIASVQPNVVVILSNGSPVVMPWLGHAKAVLEAYLGGQAAGGAIADLLFGDANPSGKLAETFPHSLKHNPSHPFYPGEGDRTEYREGIFVGYRYFDAKDIEPLFPFGHGLSYTAFSYSGLKLDKSEMTDRDIVQVRVNVKNTGGRFGKETVQLYVHSRNSSVIRPEKELKGFAKVSLNPEEEQTVTFALDKRSFAYYNAELKEWHAETGEYEILIGSSSRDIALRTALTVQSTTEIVPTFHRNTTLGELMENPATLPILAHLQSMAPQQQAQSDSVSPDMMMAMMRYMPLRALLPFTGGAMTEETLGMLLEQFNQAVRGEKNQPHASEGSSAAFNEYSTLGDLLAHEAAVAVLEKHLPGISTNPMISMGKGLTLKQLAGIPQANIPEELISTIVTDLSVVRG,seq_2cbf878d2f55f52c,quercetin +fold2_MD_idx003308,test,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIGRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLCLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ,seq_8e8818b22dfd6ddb,quercetin +fold2_MD_idx003311,test,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSRHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ,seq_44c32dca6afca7f2,arachidonate +fold2_WT_idx003315,test,O=[N+]([O-])c1ccc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)cc1,MRNALFLIFISLCSVCKSSAQGYSNPVIPGFHPDPSVCKAGDDYYLVNSSFQYFPGVPLFHSKDLVHWEQIGNCLTRPSQLDLTNANSGSGIFAPTIRYNDGVFYMITTNVSGKGNFLVHTTDPRSEWSEPVWLEQGGIDPSLYFEDGKCFMVSNPDGYINLCEIDPMTGKQLSSSKRIWNGTGGRYAEGPHIYKKDGWYYLLISEGGTELGHKVTIARSRYIDGPYQGNPANPILTHANESGQSSPIQGTGHADLVEGTDGSWWMVCLAYRIMPGTHHTLGRETYLAPVRWDKDAWPVVNSNGTISLKMDVPTLPQQEMKGRPERIDFKEGKLSPEWIHLQNPEAKNYIFTKDGKLRLIATPVTLSDWKSPTFVALRQEHFDMEASAPVVLQKAGVNDEAGISVFMEFHSHYDLFVRQDKDRKRSVGLRYKLGEITHYAKEVSLPTDGEVELVVKSDINYYYFGYKVNGIYHDLGKMNTRYLSTETAGGFTGVVLGLYITSASKDSKAYADFEYFKYKGKPGENK,seq_d5be2914eb0340bc,arachidonate +fold2_WT_idx003317,test,OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](O[C@@H]4[C@@H](O)[C@H](O[C@@H]5[C@@H](O)[C@H](O[C@@H]6[C@@H](O)[C@H](O[C@@H]7[C@@H](O)[C@H](O)O[C@H](CO)[C@H]7O)O[C@H](CO)[C@H]6O)O[C@H](CO)[C@H]5O)O[C@H](CO)[C@H]4O)O[C@H](CO)[C@H]3O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,MQLSFILTSSVFILLLEFVKASVISNPFKPNGNLKFKRGGGHNVAWDYDNNVIRGVNLGGWFVLEPYMTPSLFEPFQNGNDQSGVPVDEYHWTQTLGKEAASRILQKHWSTWITEQDFKQISNLGLNFVRIPIGYWAFQLLDNDPYVQGQVQYLEKALGWARKNNIRVWIDLHGAPGSQNGFDNSGLRDSYNFQNGDNTQVTLNVLNTIFKKYGGNEYSDVVIGIELLNEPLGPVLNMDKLKQFFLDGYNSLRQTGSVTPVIIHDAFQVFGYWNNFLTVAEGQWNVVVDHHHYQVFSGGELSRNINDHISVACNWGWDAKKESHWNVAGEWSAALTDCAKWLNGVNRGARYEGAYDNAPYIGSCQPMLDISQWSDEHKTDTRRYIEAQLDAFEYTGGWVFWSWKTENAPEWSFQTLTYNGLFPQPVTDRQFPNQCGFH,seq_d982876674d17a70,arachidonate +fold2_MD_idx003318,test,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMRPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ,seq_cfe555ab0cdfd907,arachidonate +fold2_WT_idx003321,test,O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,MQLSFILTSSVFILLLEFVKASVISNPFKPNGNLKFKRGGGHNVAWDYDNNVIRGVNLGGWFVLEPYMTPSLFEPFQNGNDQSGVPVDEYHWTQTLGKEAASRILQKHWSTWITEQDFKQISNLGLNFVRIPIGYWAFQLLDNDPYVQGQVQYLEKALGWARKNNIRVWIDLHGAPGSQNGFDNSGLRDSYNFQNGDNTQVTLNVLNTIFKKYGGNEYSDVVIGIELLNEPLGPVLNMDKLKQFFLDGYNSLRQTGSVTPVIIHDAFQVFGYWNNFLTVAEGQWNVVVDHHHYQVFSGGELSRNINDHISVACNWGWDAKKESHWNVAGEWSAALTDCAKWLNGVNRGARYEGAYDNAPYIGSCQPMLDISQWSDEHKTDTRRYIEAQLDAFEYTGGWVFWSWKTENAPEWSFQTLTYNGLFPQPVTDRQFPNQCGFH,seq_d982876674d17a70,3-bromogentisate +fold2_MD_idx003328,test,O=C1C=CC(=O)C=C1,MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSGPQFMRPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ,seq_273fe158beb65645,l-tryptophan +fold2_WT_idx003329,test,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,MKKFPEGFLWGVATASYQIEGSPLADGAGMSIWHTFSHTPGNVKNGDTGDVACDHYNRWKEDIEIIEKIGAKAYRFSISWPRILPEGTGKVNQKGLDFYNRIIDTLLEKNITPFITIYHWDLPFSLQLKGGWANRDIADWFAEYSRVLFENFGDRVKHWITLNEPWVVAIVGHLYGVHAPGMKDIYVAFHTVHNLLRAHAKSVKVFRETVKDGKIGIVFNNGYFEPASEREEDIRAARFMHQFNNYPLFLNPIYRGEYPDLVLEFAREYLPRNYEDDMEEIKQEIDFVGLNYYSGHMVKYDPNSPARVSFVERNLPKTAMGWEIVPEGIYWILKGVKEEYNPQEVYITENGAAFDDVVSEGGKVHDQNRIDYLRAHIEQVWRAIQDGVPLKGYFVWSLLDNFEWAEGYSKRFGIVYVDYNTQKRIIKDSGYWYSNVIKNNGLTD,seq_86d7a01baa2b89ae,l-tryptophan +fold2_MD_idx003330,test,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSGPQFMRPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ,seq_273fe158beb65645,l-tryptophan +fold2_MD_idx003339,test,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLVLILGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ,seq_e1fca818b4890cea,l-tryptophan +fold2_WT_idx003348,test,CCCCC/C=C\CC1OC1CCCCCCCC(=O)O,MGFFADLFKVVYSTWRQYIYTTGALLTLTWKWFTEGNEYFVEHVYPEPECLKNWNHKFVQLKNIRMHYVEEGPADGDVLLMVHGFPEFWYSWRFQLEHFKHTHRCIAIDMRGYNTTDRPSGISDYNLTHLVEDIRQFIEILELKRVTLAAHDWGAIVCWRVAMLHSNLIDRLVICNVPHPFAFFEVYNMSKEQRNKSWYIYLFQSQYIPEIAMRSNKMKMLEAMFRGSKAGIRNSENFTDEDMLAWKHVFSQPGGTTGPLNYYRDLFNAPAIPRKLQIVQPKVLILWGDEDAFLDKKGAELSVQFCRDCRVQMIRGASHWVQQDQPQLVNVYMEQFMNEDSYRPIGEIKTFKSHL,seq_a291a3aac4edb2a3,l-tryptophan +fold2_MD_idx003358,test,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O,MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLVLRLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ,seq_34543978f48f50d0,l-tryptophan +fold2_MD_idx003376,test,COc1cc(CO)ccc1O,MSKTQEFRPLTLPPKLSLSDFNEFIQDIIRIVGSENVEVISSKDQIVDGSYMKPTHTHDPHHVMDQDYFLASAIVAPRNVADVQSIVGLANKFSFPLWPISIGRNSGYGGAAPRVSGSVVLDMGKNMNRVLEVNVEGAYCVVEPGVTYHDLHNYLEANNLRDKLWLDVPELGGGSVLGNAVERGVGYTPYGDHWMMHSGMEVVLANGELLRTGMGALPDPKRPETMGLKPEDQPWSKIAHLFPYGFGPYIDGLFSQSNMGIVTKIGIWLMPNPRGYQSYLITLPKDGDLKQAVDIIRPLRLGMALQNVPTIRHILLDAAVLGDKRSYSSRTEPLSDEELDKIAKQLNLGRWNFYGALYGPEPIRRVLWETIKDAFSAIPGVKFYFPEDTPENSVLRVRDKTMQGIPTYDELKWIDWLPNGAHLFFSPIAKVSGEDAMMQYAVTKKRCQEAGLDFIGTFTVGMREMHHIVCIVFNKKDLIQKRKVQWLMRTLIDDCAANGWGEYRTHLAFMDQIMETYNWNNSSFLRFNEVLKNAVDPNGIIAPGKSGVWPSQYSHVTWKL,seq_71058bb4f54d23f3,l-tryptophan +fold2_WT_idx003377,test,C[C@H](N)C(O)=N[C@@H](C)C(O)=N[C@@H](C)C(=O)O,MKYEKLLPRFLEYVKVNTRSDENSTTTPSTQALVEFAHKMGEDMKALGLKDVHYLESNGYVIGTIPANTDKKVRKIGLLAHLDTADFNAEGVNPQILENYDGESVIKLGDTEFTLDPKDFPNLKNYKGQTLVHTDGTTLLGSDDKSGVAEIMTLADYLLNINPDFEHGEIRVGFGPDEEIGVGADKFDVADFDVDFAYTVDGGPLGELQYETFSAAGAVIEFQGKNVHPGTAKNTMVNALQLAIDYHNALPEFDRPEKTEGREGFFHLLKLDGTPEEARAQYIIRDHEEGKFNERKALMQEIADKMNAELGQNRVKPVIKDQYYNMAQIIEKDMSIIDIAKKAMENLDIVPIIEPIRGGTDGSKISFMGLPTPNLFAGGENMHGRFEFVSVQTMEKAVDTLLEIIRLNNEVVK,seq_7af76a3e486eb8ab,l-tryptophan +fold2_WT_idx003378,test,C[C@H](N=C(O)CN=C(O)CN)C(=O)O,MKYEKLLPRFLEYVKVNTRSDENSTTTPSTQALVEFAHKMGEDMKALGLKDVHYLESNGYVIGTIPANTDKKVRKIGLLAHLDTADFNAEGVNPQILENYDGESVIKLGDTEFTLDPKDFPNLKNYKGQTLVHTDGTTLLGSDDKSGVAEIMTLADYLLNINPDFEHGEIRVGFGPDEEIGVGADKFDVADFDVDFAYTVDGGPLGELQYETFSAAGAVIEFQGKNVHPGTAKNTMVNALQLAIDYHNALPEFDRPEKTEGREGFFHLLKLDGTPEEARAQYIIRDHEEGKFNERKALMQEIADKMNAELGQNRVKPVIKDQYYNMAQIIEKDMSIIDIAKKAMENLDIVPIIEPIRGGTDGSKISFMGLPTPNLFAGGENMHGRFEFVSVQTMEKAVDTLLEIIRLNNEVVK,seq_7af76a3e486eb8ab,l-tryptophan +fold2_WT_idx003383,test,N=C(N)NCCC[C@H](N=C(O)[C@H](Cc1ccccc1)N=C(O)[C@@H]1CCCN1C(=O)[C@H](CO)N=C(O)[C@H](Cc1ccccc1)N=C(O)CN=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)C(=O)O,MPPKVTSELLRQLRQAMRNSEYVTEPIQAYIIPSGDAHQSEYIAPCDCRRAFVSGFDGSAGTAIITEEHAAMWTDGRYFLQAAKQMDSNWTLMKMGLKDTPTQEDWLVSVLPEGSRVGVDPLIIPTDYWKKMAKVLRSAGHHLIPVKENLVDKIWTDRPERPCKPLLTLGLDYTGISWKDKVADLRLKMAERNVMWFVVTALDEIAWLFNLRGSDVEHNPVFFSYAIIGLETIMLFIDGDRIDAPSVKEHLLLDLGLEAEYRIQVHPYKSILSELKALCADLSPREKVWVSDKASYAVSETIPKDHRCCMPYTPICIAKAVKNSAESEGMRRAHIKDAVALCELFNWLEKEVPKGGVTEISAADKAEEFRRQQADFVDLSFPTISSTGPNGAIIHYAPVPETNRTLSLDEVYLIDSGAQYKDGTTDVTRTMHFGTPTAYEKECFTYVLKGHIAVSAAVFPTGTKGHLLDSFARSALWDSGLDYLHGTGHGVGSFLNVHEGPCGISYKTFSDEPLEAGMIVTDEPGYYEDGAFGIRIENVVLVVPVKTKYNFNNRGSLTFEPLTLVPIQTKMIDVDSLTDKECDWLNNYHLTCRDVIGKELQKQGRQEALEWLIRETQPISKQH,seq_b67b1e8ba202fdd9,l-tryptophan +fold2_WT_idx003391,test,NCCCC(O)=N[C@@H](Cc1cnc[nH]1)C(=O)O,MDPKLGRMAASLLAVLLLLLERGMFSSPSPPPALLEKVFQYIDLHQDEFVQTLKEWVAIESDSVQPVPRFRQELFRMMAVAADTLQRLGARVASVDMGPQQLPDGQSLPIPPVILAELGSDPTKGTVCFYGHLDVQPADRGDGWLTDPYVLTEVDGKLYGRGATDNKGPVLAWINAVSAFRALEQDLPVNIKFIIEGMEEAGSVALEELVEKEKDRFFSGVDYIVISDNLWISQRKPAITYGTRGNSYFMVEVKCRDQDFHSGTFGGILHEPMADLVALLGSLVDSSGHILVPGIYDEVVPLTEEEINTYKAIHLDLEEYRNSSRVEKFLFDTKEEILMHLWRYPSLSIHGIEGAFDEPGTKTVIPGRVIGKFSIRLVPHMNVSAVEKQVTRHLEDVFSKRNSSNKMVVSMTLGLHPWIANIDDTQYLAAKRAIRTVFGTEPDMIRDGSTIPIAKMFQEIVHKSVVLIPLGAVDDGEHSQNEKINRWNYIEGTKLFAAFFLEMAQLH,seq_fa107c908bc6df5f,l-tryptophan +fold2_WT_idx003396,test,CC(C)C[C@H](N=C(O)[C@H](Cc1cnc[nH]1)N=C(O)CN=C(O)c1ccccc1)C(=O)O,MGACNITVLLLVIMLWLPHGLSMGNSCSASVLEARRFFELENEQLRRRFHEEFLSGYNYNTNVTEANRQAMIEVYARNAELNKRLAQQIKSSDYVQSEDADIRRQAEHLSKLGASALNADDYLALQNAISSMQTNYATATVCSYTNRSDCSLTLEPHIQERLSHSRDPAELAWYWREWHDKSGTPMRQNFAEYVRLTRKASQLNGHRSYADYWVQFYEDPDFERQLDATFKQLLPFYRQLHGYVRFRLRQHYGPDVMPAEGNIPISLLGNMWGQSWNELLDLFTPYPEKPFVDVKAEMEKQGYTVQKLFELGDQFFQSLGMRALPPSFWNLSVLTRPDDRHVVCHASAWDFYQDSDVRIKMCTEVDSHYFYVVHHELGHIQYYLQYEQQPAVYRGAPNPGFHEAVGDVIALSVMSAKHLKAIGLIENGRLDEKSRINQLFKQALSKIVFLPFGYAVDKYRYAVFRNELDESQWNCGFWQMRSEFGGVEPPVFRTEKDFDPPAKYHIDADVEYLRYFAAHIFQFQFHKALCRKAGQYAPNNSRLTLDNCDIFGSKAAGRSLSQFLSKGNSRHWKEVLEEFTGETEMDPAALLEYFEPLYQWLKQENSRLGVPLGWGPTDKIPSDCCGTFST,seq_a6b3cb13e27ba72d,d-tryptophan +fold2_WT_idx003404,test,CC[C@H](C)[C@H](N=C(O)[C@H](Cc1ccc(O)cc1)N=C(O)[C@@H](N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@@H](N)CC(=O)O)C(C)C)C(O)=N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(O)=N[C@@H](Cc1ccccc1)C(=O)O,MSSSSWLLLSLVAVTAAQSTIEEQAKTFLDKFNHEAEDLFYQSSLASWNYNTNITEENVQNMNNAGDKWSAFLKEQSTLAQMYPLQEIQNLTVKLQLQALQQNGSSVLSEDKSKRLNTILNTMSTIYSTGKVCNPDNPQECLLLEPGLNEIMANSLDYNERLWAWESWRSEVGKQLRPLYEEYVVLKNEMARANHYEDYGDYWRGDYEVNGVDGYDYSRGQLIEDVEHTFEEIKPLYEHLHAYVRAKLMNAYPSYISPIGCLPAHLLGDMWGRFWTNLYSLTVPFGQKPNIDVTDAMVDQAWDAQRIFKEAEKFFVSVGLPNMTQGFWENSMLTDPGNVQKAVCHPTAWDLGKGDFRILMCTKVTMDDFLTAHHEMGHIQYDMAYAAQPFLLRNGANEGFHEAVGEIMSLSAATPKHLKSIGLLSPDFQEDNETEINFLLKQALTIVGTLPFTYMLEKWRWMVFKGEIPKDQWMKKWWEMKREIVGVVEPVPHDETYCDPASLFHVSNDYSFIRYYTRTLYQFQFQEALCQAAKHEGPLHKCDISNSTEAGQKLFNMLRLGKSEPWTLALENVVGAKNMNVRPLLNYFEPLFTWLKDQNKNSFVGWSTDWSPYADQSIKVRISLKSALGDKAYEWNDNEMYLFRSSVAYAMRQYFLKVKNQMILFGEEDVRVANLKPRISFNFFVTAPKNVSDIIPRTEVEKAIRMSRSRINDAFRLNDNSLEFLGIQPTLGPPNQPPVSIWLIVFGVVMGVIVVGIVILIFTGIRDRKKKNKARSGENPYASIDISKGENNPGFQNTDDVQTSF,seq_671b91ea0cf1cf83,d-tryptophan +fold2_MD_idx003411,test,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,MTAQQHLSRRRMLGMAAFGAAALAGGTTIAAPRAAAAAKSAADNGGYVPAVVIGTGYGAAVSALRLGEAGVQTLMLEMGQLWNQPGPDGNIFCGMLNPDKRSSWFKNRTEAPLGSFLWLDVVNRNIDPYAGVLDRVNYDQMSVYQGRGVGGGSLVNGGMAVEPKRSYFEEILPRVDSSEMYDRYFPRANSMLRVNHIDTKWFEDTEWYKFARVSREQAGKAGLGTVFVPNVYDFGYMQREAAGEVPKSALATEVIYGNNHGKQSLDKTYLAAALGTGKVTIQTLHQVKTIRQTKDGGYALTVEQKDTDGKLLATKEISCRYLFLGAGSLGSTELLVRARDTGTLPNLNSEVGAGWGPNGNIMTARANHMWNPTGAHQSSIPALGIDAWDNSDSSVFAEIAPMPAGLETWVSLYLAITKNPQRGTFVYDAATDRAKLNWTRDQNAPAVNAAKALFDRINKANGTIYRYDLFGTQLKAFADDFCYHPLGGCVLGKATDDYGRVAGYKNLYVTDGSLIPGSVGVNPFVTITALAERNVERIIKQDVTAS,seq_394710c7f300532e,d-tryptophan +fold2_WT_idx003413,test,C[C@H](N=C(O)[C@H](C)N=C(O)CCC(=O)O)C(=O)N1CCC[C@H]1C(O)=N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1,MRSKKLWISLLFALTLIFTMAFSNMSAQAAGKSSTEKKYIVGFKQTMSAMSSAKKKDVISEKGGKVQKQFKYVNAAAATLDEKAVKELKKDPSVAYVEEDHIAHEYAQSVPYGISQIKAPALHSQGYTGSNVKVAVIDSGIDSSHPDLNVRGGASFVPSETNPYQDGSSHGTHVAGTIAALNNSIGVLGVAPSASLYAVKVLDSTGSGQYSWIINGIEWAISNNMDVINMSLGGPTGSTALKTVVDKAVSSGIVVAAAAGNEGSSGSTSTVGYPAKYPSTIAVGAVNSSNQRASFSSVGSELDVMAPGVSIQSTLPGGTYGAYNGTSMATPHVAGAAALILSKHPTWTNAQVRDRLESTATYLGNSFYYGKGLINVQAAAQ,seq_5af3fa2b57dedff4,d-tryptophan +fold2_WT_idx003414,test,C[C@H](N=C(O)[C@H](C)N=C(O)CCC(=O)O)C(=O)N1CCC[C@H]1C(O)=N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1,MRGKKVWISLLFALALIFTMAFGSTSSAQAAGKSNGEKKYIVGFKQTMSTMSAAKKKDVISEKGGKVQKQFKYVDAASATLNEKAVKELKKDPSVAYVEEDHVAHAYAQSVPYGVSQIKAPALHSQGYTGSNVKVAVIDSGIDSSHPDLKVAGGASMVPSETNPFQDNNSHGTHVAGTVAALNNSIGVLGVAPSASLYAVKVLGADGSGQYSWIINGIEWAIANNMDVINMSLGGPSGSAALKAAVDKAVASGVVVVAAAGNEGTSGSSSTVGYPGKYPSVIAVGAVDSSNQRASFSSVGPELDVMAPGVSIQSTLPGNKYGAYNGTSMASPHVAGAAALILSKHPNWTNTQVRSSLENTTTKLGDSFYYGKGLINVQAAAQ,seq_f3cf7a33dbf40363,d-tryptophan +fold2_MD_idx003427,test,COc1ccc(CO)cc1O,ALLTDPSQLRGDRTYDYVIVGAGNAGNVIAERISAGPHPKSVLVLEAGVSDEGVLAAQVPFLGPTLTPGTFRRTPFDWNYTVAPQEGLDGRTFPFPRGKMLGGCSSVNYMVHHFGSSEDYNKLARDSGDNGWSWSSIKKYIFKHEKIVPPADNSDTDGKFLPQFHGTGGTVSVSLPGNSQSIDAKVIATTDELPEFPFNPDQGHGNGQVLGMGWTQNSIGEGARSSSSTTYLKEALKRPHVDVLINAHVTKLVTTRKKRGRPVFDKVQFASGPGAPVTTVTARREIILSAGAFGTPQILLLSGIGPKTDLDVLGIPTVIHNPSVGQNLSDHVLLPNIFNVRGQDTLDQIIRGDPNVVPGVLDQWTTSRSGPLANGVTNNLGFFRLPANSSIFNSVSDPATGPTASHWEMIVINFYFNPFGPPIPPAGTFMTLISALISPTSRGFVRLASADPFTAPIIDPKFLTTQFDIFALREAVRATKRFVTASVWNDYVISPWGGLAQTSDEGIDAYVRQQSTTVYHPVGTAAISPRGANYGVVDPDLKLKGAEGVRIADASVWPFLPNAHTQGPVYLLAERAADLILGRA,seq_4327e0390e4dad29,l-tryptophan +fold2_MD_idx003440,test,OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,MNKHLLAKIALLSAVQLVTLSAFADVPLTPSQFAKAKSENFDKKVILSNLNKPHALLWGPDNQIWLTERATGKILRVNPESGSVKTVFQVPEIVNDADGQNGLLGFAFHPDFKNNPYIYISGTFKNPKSTDKELPNQTIIRRYTYNKSTDTLEKPVDLLAGLPSSKEHQSGRLVIGPDQKIYYTIGDQGRNQLAYLFLPNQAQHTPTQQELNGKDYHTYMGKVLRLNLDGSIPKDNPSFNGVVSHIYTLGHRNPQGLAFTPNGKLLQSEQGPNSDDEINLIVKGGNYGWPNVAGYKDDSGYAYANYSAAANKSIKDLAQNGVKVAAGVPVTKESEWTGKNFVPPLKTLYTVQDTYNYNDPTCGEMTYICWPTVAPSSAYVYKGGKKAITGWENTLLVPSLKRGVIFRIKLDPTYSTTYDDAVPMFKSNNRYRDVIASPDGNVLYVLTDTAGTVQKDDGSVTNTLENPGSLIKFTYKAK,seq_c4f0152d0e489d92,o2 +fold2_MD_idx003443,test,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,MNKHLLAKIALLSAVQLVTLSAFADVPLTPSQFAKAKSENFDKKVILSNLNKPHALLWGPDNQIWLTERATGKILRVNPESGSVKTVFQVPEIVNDADGQNGLLGFAFHPDFKNNPYIYISGTFKNPKSTDKELPNQTIIRRYTYNKSTDTLEKPVDLLAGLPSSKEHQSGRLVIGPDQKIYYTIGDQGRNQLAYLFLPNQAQHTPTQQELNGKDYHTYMGKVLRLNLDGSIPKDNPSFNGVVSHIYTLGHRNPQGLAFTPNGKLLQSEQGPNSDDEINLIVKGGNYGWPNVAGYKDDSGYAYANYSAAANKSIKDLAQNGVKVAAGVPVTKESEWTGKNFVPPLKTLYTVQDTYNYNDPTCGEMTYICWPTVAPSSAYVYKGGKKAITGWENTLLVPSLKRGVIFRIKLDPTYSTTYDDAVPMFKSNNRYRDVIASPDGNVLYVLTDTAGNVQKDDGSVTNTLENPGSLIKFTYKAK,seq_eec84c548635fa2a,5-methoxy-dl-tryptophan +fold2_WT_idx003447,test,N=C(O)N[C@@H](O)C(=O)[O-],MATSAAARFLAALAGAAVLLVLLGGAAGAVVGHDDDAAAARRTMEEFAGFPASDYRGDGGGGSGGSSPFYVDSDGLQRQIDELASFSDSPVPSVTRVLYSDKDVQARRYIKGIMNQLGLSIREDAVGNIFGRWEGSEAGLGAVATGSHVDAIPFSGKYDGVVGVLGALEAIRMLKRSGFQPKRSLEVIMFTSEEPTRFGISCLGSRLMAGSEELARSLKETVDNQNVSFFDAADSAGYKMHPEELHNVFLKKDDYFAFVELHIEQGPILEKEGIKIGVVTAIAAPASIKVEFEGNGGHAGAVLMPARNDAGLAAAELALAVEKHVLESGSIDTVGTVGILQLHPGAINSIPSKSHVEIDVRDIDEKRRNNVIEKVHQSAIEISKNRGVLLSEFKIINQDPPALSDKSVISAMEFAAKQLNLEYKLMISRAYHDSLFMARISPMGMIFIPCYKGYSHKPEEYASPEDMANGVKVLALAMARLSLQ,seq_d5f5e0291f3aa3b0,l-1-methyltryptophan +fold2_MD_idx003449,test,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MNKHLLAKIALLSAVQLVTLSAFADVPLTPSQFAKAKSENFDKKVILSNLNKPHALLWGPDNQIWLTERATGKILRVNPESGSVKTVFQVPEIVNDADGQNGLLGFAFHPDFKNNPYIYISGTFKNPKSTDKELPNQTIIRRYTYNKSTDTLEKPVDLLAGLPSSKEHQSGRLVIGPDQKIYYTIGDQGRNQLAYLFLPNQAQHTPTQQELNGKDYHTYMGKVLRLNLDGSIPKDNPSFNGVVSHIYTLGHRNPQGLAFTPNGKLLQSEQGPNSDDEINLIVKGGNYGWPNVAGYKDDSGYAYANYSAAANKSIKDLAQNGVKVAAGVPVTKESEWTGKNFVPPLKTLYTVQDTYNYNDPTCGEMTYICWPTVAPSSAYVYKGGKKAITGWENTLLVPSLKRGVIFRIKLDPTYSTTYDDAVPMFKSNNRYRDVIASPDGNVLYVLTDTAGTVQKDDGSVTNTLENPGSLIKFTYKAK,seq_c4f0152d0e489d92,d-tryptophan +fold2_MD_idx003454,test,OC1OC[C@H](O)[C@H](O)[C@H]1O,MDRRRFLVGLLGLGLARGQGLRVEEVVGGLEVPWALAFLPDGGMLIAERPGRIRLFREGRLSTYAELPVYHRGESGLLGLALHPRFPEAPYVYAYRTVAEGGLRNQVVRLRHLGERGVLDRVVLDGIPARPHGLHSGGRIAFGPDGMLYVTTGEVAERELAQDLASLGGKILRLTPEGEPAPGNPFLGRRGARPEVYSLGHRNPQGLAWHPKTGELFSSEHGPSGEQGYGHDEVNLIVPGGNYGWPRVVGRGNDPRYRDPLYFWPQGFPPGNLAFFRGDLYVAGLRGQALLRLVLEGERGRWRVLRVETALSGFGRLREVQVGPDGALYVTTSNRDGRGQVRPGDDRVLRLL,seq_eda619dc9a293cba,5-methyltryptophan +fold2_WT_idx003456,test,CC(O)=N[C@@H](CCC(=N)O)C(=O)O,MKNKLPPFIEIYRALIATPSISATEEALDQSNADLITLLADWFKDLGFNVEVQPVPGTRNKFNMLASIGQGAGGLLLAGHTDTVPFDDGRWTRDPFTLTEHDGKLYGLGTADMKGFFAFILDALRDVDVTKLKKPLYILATADEETSMAGARYFAETTALRPDCAIIGEPTSLQPVRAHKGHISNAIRIQGQSGHSSDPARGVNAIELMHDAIGHILQLRDNLKERYHYEAFTVPYPTLNLGHIHGGDASNRICACCELHMDIRPLPGMTLNELNGLLNDALAPVSERWPGRLTVDELHPPIPGYECPPNHQLVEVVEKLLGAKTEVVNYCTEAPFIQTLCPTLVLGPGSINQAHQPDEYLETRFIKPTRELITQVIHHFCWH,seq_a88d636e263c605e,5-hydroxy-l-tryptophan +fold2_MD_idx003458,test,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,MDRRRFLVGLLGLGLARGQGLRVEEVVGGLEVPWALAFLPDGGMLIAERPGRIRLFREGRLSTYAELPVYHRGESGLLGLALHPRFPEAPYVYAYRTVAEGGLRNQVVRLRHLGERGVLDRVVLDGIPARPHGLHSGGRIAFGPDGMLYVTTGEVAERELAQDLASLGGKILRLTPEGEPAPGNPFLGRRGARPEVYSLGHRNPQGLAWHPKTGELFSSEHGPSGEQGYGHDEVNLIVPGGNYGWPRVVGRGNDPRYRDPLYFWPQGFPPGNLAFFRGDLYVAGLRGQALLRLVLEGERGRWRVLRVETALSGFGRLREVQVGPDGALYVTTSNRDGRGQVRPGDDRVLRLL,seq_eda619dc9a293cba,beta-carotene +fold2_MD_idx003464,test,OC1OC[C@@H](O)[C@H](O)[C@H]1O,MDRRRFLVGLLGLGLARGQGLRVEEVVGGLEVPWALAFLPDGGMLIAERPGRIRLFREGRLSTYAELPVYHRGESGLLGLALHPRFPEAPYVYAYRTVAEGGLRNQVVRLRHLGERGVLDRVVLDGIPARPHGLHSGGRIAFGPDGMLYVTTGEVKERELAQDLASLGGKILRLTPEGEPAPGNPFLGRRGARPEVYSLGHRNPQGLAWHPKTGELFSSEHGPSGEQGYGHDEVNLIVPGGNYGWPRVVGRGNDPRYRDPLYFWPQGFPPGNLAFFRGDLYVAGLRGQALLRLVLEGERGRWRVLRVETALSGFGRLREVQVGPDGALYVTTSNRDGRGQVRPGDDRVLRLL,seq_5b6e541b31967a5a,1-nitropropane +fold2_WT_idx003465,test,N=C(O)CC[C@H](N)C(=O)O,MEFFKKTALAALVMGFSGAALALPNITILATGGTIAGGGDSATKSNYTVGKVGVENLVNAVPQLKDIANVKGEQVVNIGSQDMNDNVWLTLAKKINTDCDKTDGFVITHGTDTMEETAYFLDLTVKCDKPVVMVGAMRPSTSMSADGPFNLYNAVVTAADKASANRGVLVVMNDTVLDGRDVTKTNTTDVATFKSVNYGPLGYIHNGKIDYQRTPARKHTSDTPFDVSKLNELPKVGIVYNYANASDLPAKALVDAGYDGIVSAGVGNGNLYKSVFDTLATAAKTGTAVVRSSRVPTGATTQDAEVDDAKYGFVASGTLNPQKARVLLQLALTQTKDPQQIQQIFNQY,seq_6e6bc8a3de9301cc,1-nitropropane +fold2_WT_idx003470,test,N=C(O)CC[C@H](N)C(=O)O,MVCQHNDELEALVKKAKKVTDKGEVASYIPALAKADKHDLSVAIYYSNNVCLSAGDVEKTFTLQSISKVLSLALVLMEYGKDKVFSYVGQEPTGDPFNSIIKLETVNPSKPLNPMINAGALVVTSLIRGRTVKERLDYLLSFIRRLTNNQEITYCREVAESEYSTSMINRAMCYYMKQYGIFEDDVEAVMDLYTKQCAIEMNSLDLAKIGSVFALNGRHPETGEQVISKDVARICKTFMVTCGMYNASGEFAIKVGIPAKSGVSGGIMGISPYDFGIGIFGPALDEKGNSIAGVKLLEIMSEMYRLSIF,seq_2c883770ecf41c13,ethyl nitronate +fold2_MD_idx003475,test,OC1OC[C@@H](O)[C@@H](O)[C@H]1O,MDRRRFLVGLLGLGLARGQGLRVEEVVGGLEVPWALAFLPDGGMLIAERPGRIRLFREGRLSTYAELPVYHRGESGLLGLALHPRFPEAPYVYAYRTVAEGGLRNQVVRLRHLGERGVLDRVVLDGIPARPHGLHSGGRIAFGPDGMLYVTTGEVKERELAQDLASLGGKILRLTPEGEPAPGNPFLGRRGARPEVYSLGHRNPQGLAWHPKTGELFSSEHGPSGEQGYGHDEVNLIVPGGNYGWPRVVGRGNDPRYRDPLYFWPQGFPPGNLAFFRGDLYVAGLRGQALLRLVLEGERGRWRVLRVETALSGFGRLREVQVGPDGALYVTTSNRDGRGQVRPGDDRVLRLL,seq_5b6e541b31967a5a,o2 +fold2_WT_idx003479,test,N=C(O)NC(=N)O,MDAMVETNRHFIDADPYPWPYNGALRPDNTALIIIDMQTDFCGKGGYVDHMGYDLSLVQAPIEPIKRVLAAMRAKGYHIIHTREGHRPDLADLPANKRWRSQRIGAGIGDPGPCGRILTRGEPGWDIIPELYPIEGETIIDKPGKGSFCATDLELVLNQKRIENIILTGITTDVCVSTTMREANDRGYECLLLEDCCGATDYGNHLAAIKMVKMQGGVFGSVSNSAALVEALP,seq_b0356b12daa278a4,2-oxoglutarate +fold2_MD_idx003480,test,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O,MNKHLLAKIALLSAVQLVTLSAFADVPLTPSQFAKAKSENFDKKVILSNLNKPHALLWGPDNQIWLTERATGKILRVNPESGSVKTVFQVPEIVNDADGQNGLLGFAFHPDFKNNPYIYISGTFKNPKSTDKELPNQTIIRRYTYNKSTDTLEKPVDLLAGLPSSKDHQSGRLVIGPDQKIYYTIGDQGRNQLAYLFLPNQAQHTPTQQELNGKDYHTYMGKVLRLNLDGSIPKDNPSFNGVVSHIYTLGHRNPQGLAFTPNGKLLQSEQGPNSDDKINLIVKGGNYGWPNVAGYKDDSGYAYANYSAAANKSIKDLAQNGVKVAAGVPVTKESEWTGKNFVPPLKTLYTVQDTYNYNDPTCGEMTYICWPTVAPSSAYVYKGGKKAITGWENTLLVPSLKRGVIFRIKLDPTYSTTYDDAVPMFKSNNRYRDVIASPDGNVLYVLTDTAGNVQKDDGSVTNTLENPGSLIKFTYKAK,seq_922a317b2a038688,thebaine +fold2_MD_idx003485,test,O=Cc1ccc(C=O)o1,MTRSPRRPLFAVSLVLSAMLLAGAAHAAVSNEEILQDPKNPQQIVTNGLGVQGQRYSPLDLLNVNNVKELRPVWAFSFGGEKQRGQQAQPLIKDGVMYLTGSYSRVFAVDARTGKKLWQYDARLPDDIRPCCDVINRGVALYGNLVFFGTLDAKLVALNKDTGKVVWSKKVADHKEGYSISAAPMIVNGKLITGVAGGEFGVVGKIQAYNPENGELLWMRPTVEGHMGYVYKDGKAIENGISGGEAGKTWPGDLWKTGGAAPWLGGYYDPETNLILFGTGNPAPWNSHLRPGDNLYSSSRLALNPDDGTIKWHFQSTPHDGWDFDGVNELISFNYKDGGKEVKAAATADRNGFFYVLDRTNGKFIRGFPFVDKITWATGLDKDGRPIYNDASRPGAPGSEAKGSSVFVAPAVLGAKNWMPMAYNKDTGLFYVPSNEWGMDIWNEGIAYKKGAAFLGAGFTIKPLNEDYIGVLRAIDPVSGKEVWRHKNYAPLWGGVLTTKGNLVFTGTPEGFLQAFNAKTGDKVWEFQTGSGVLGSPVTWEMDGEQYVSVVSGWGGAVPLAGGEVAKRVKDFNQGGMLWTFKLPKQLQQTASVKP,seq_461abe90b60796bb,nadh +fold2_MD_idx003489,test,OC[C@H]1OC(O)[C@H](O)[C@H](O)[C@@H]1O,MNQPTSRSGLTTFTVIIIGLLALFLLIGGIWLATLGGSIYYIIAGVLLLIVAWQLYKRASTALWFYAALMLGTIIWSVWEVGTDFWALAPRLDILGILGLWLLVPAVTRGINNLGSSKVALSSTLAIAIVLMVYSIFNDPQEINGEIKTPQPETAQAVPGVAESDWPAYGRTQAGVRYSPLKQINDQNVKDLKVAWTLRTGDLKTDNDSGETTNQVTPIKIGNNMFICTAHQQLIAIDPATGKEKWRFDPKLKTDKSFQHLTCRGVMYYDANNTTEFATSLQSKKSSSTQCPRKVFVPVNDGRLVAVNADTGKACTDFGQNGQVNLQEFMPYAYPGGYNPTSPGIVTGSTVVIAGSVTDNYSNKEPSGVIRGYDVNTGKLLWVFDTGAADPNAMPGEGTTFVHNSPNAWAPLAYDAKLDIVYVPTGVGTPDIWGGDRTELKERYANSMLAITASTGKLVWNFQTTHHDLWDMDVPSQPSLADIKNKAGQTVPAIYVLTKTGNAFVLDRRNGQPIVPVTEKPVPQTVKRGPQTKGEFYSKTQPFSDLNLAPQDKLTDKDMWGATMLDQLMCRVSFKRLNYDGIYTPPSENGTLVFPGNLGVFEWGGMSVNPDRQVAVMNPIGLPFVSRLIPADPNRAQTAKGAGTEQGVQPMYGVPYGVEISAFLSPLGLPCKQPAWGYVAGVDLKTHEVVWKKRIGTIRDSLPNLFQLPAVKIGVPGLGGSISTAGNVMFVGATQDNYLRAFNVTNGKKLWEARLPAGGQATPMTYEINGKQYVVIMAGGHGSFGTKMGDYLVAYALPDNK,seq_0c7d02ade499ab3f,nadh +fold2_WT_idx003490,test,[Zn+2],MSFDLIIKNGTVILENEARVVDIAVKGGKIAAIGQDLGDAKEVMDASGLVVSPGMVDAHTHISEPGRSHWEGYETGTRAAAKGGITTMIEMPLNQLPATVDRASIELKFDAAKGKLTIDAAQLGGLVSYNIDRLHELDEVGVVGFKCFVATCGDRGIDNDFRDVNDWQFFKGAQKLGELGQPVLVHCENALICDELGEEAKREGRVTAHDYVASRPVFTEVEAIRRVLYLAKVAGCRLHVCHVSSPEGVEEVTRARQEGQDVTCESCPHYFVLDTDQFEEIGTLAKCSPPIRDLENQKGMWEKLFNGEIDCLVSDHSPCPPEMKAGNIMKAWGGIAGLQSCMDVMFDEAVQKRGMSLPMFGKLMATNAADIFGLQQKGRIAPGKDADFVFIQPNSSYVLTNDDLEYRHKVSPYVGRTIGARITKTILRGDVIYDIEQGFPVAPKGQFILKHQQ,seq_2595eee06f3d5fba,nadh +fold2_WT_idx003495,test,O=C(O)C1=C(/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12,MRSTLLAFALAVALPAAHTSAAEVPLPQLRAYTVDASWLQPMAPLQIADHTWQIGTEDLTALLVQTPDGAVLLDGGMPQMASHLLDNMKARGVTPRDLRLILLSHAHADHAGPVAELKRRTGAKVAANAESAVLLARGGSDDLHFGDGITYPPANADRIVMDGEVITVGGIVFTAHFMAGHTPGSTAWTWTDTRNGKPVRIAYADSLSAPGYQLQGNPRYPHLIEDYRRSFATVRALPCDVLLTPHPGASNWDYAAGARAGAKALTCKAYADAAEQKFDGQLAKETAGAR,seq_aab9219271dd0237,nitric oxide +fold2_WT_idx003499,test,CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(=N)[nH]1,MMRKSLCCALLLGISCSALATPVSEKQLAEVVANTITPLMKAQSVPGMAVAVIYQGKPHYYTFGKADIAANKPVTPQTLFELGSISKTFTGVLGGDAIARGEISLDDAVTRYWPQLTGKQWQGIRMLDLATYTAGGLPLQVPDEVTDNASLLRFYQNWQPQWKPGTTRLYANASIGLFGALAVKPSGMPYEQAMTTRVLKPLKLDHTWINVPKAEEAHYAWGYRDGKAVRVSPGMLDAQAYGVKTNVQDMANWVMANMAPENVADASLKQGIALAQSRYWRIGSMYQGLGWEMLNWPVEANTVVEGSDSKVALAPLPVAEVNPPAPPVKASWVHKTGSTGGFGSYVAFIPEKQIGIVMLANTSYPNPARVEAAYHILEALQ,seq_e434599acb906741,nadh +fold2_WT_idx003506,test,CO[C@@]1(N=C(O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@@H]21,MRSTLLAFALAVALPAAHTSAAEVPLPQLRAYTVDASWLQPMAPLQIADHTWQIGTEDLTALLVQTPDGAVLLDGGMPQMASHLLDNMKARGVTPRDLRLILLSHAHADHAGPVAELKRRTGAKVAANAESAVLLARGGSDDLHFGDGITYPPANADRIVMDGEVITVGGIVFTAHFMAGHTPGSTAWTWTDTRNGKPVRIAYADSLSAPGYQLQGNPRYPHLIEDYRRSFATVRALPCDVLLTPHPGASNWDYAAGARAGAKALTCKAYADAAEQKFDGQLAKETAGAR,seq_aab9219271dd0237,"(1s,4r)-1-hydroxy-2-oxolimonene" +fold2_WT_idx003514,test,Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)[C@H](O)c3ccccc3)[C@H]2SC1,MKKLIFLIVIALVLSACNSNSSHAKELNDLEKKYNAHIGVYALDTKSGKEVKFNSDKRFAYASTSKAINSAILLEQVPYNKLNKKVHINKDDIVAYSPILEKYVGKDITLKALIEASMTYSDNTANNKIIKEIGGIKKVKQRLKELGDKVTNPVRYEIELNYYSPKSKKDTSTPAAFGKTLNKLIANGKLSKENKKFLLDLMLNNKSGDTLIKDGVPKDYKVADKSGQAITYASRNDVAFVYPKGQSEPIVLVIFTNKDNKSDKPNDKLISETAKSVMKEF,seq_124690c4cced163f,nadph +fold2_MD_idx003521,test,OO,MGTQPARKLRNRVFPHPHNHRKEKPMANDQVPASKCPVMHGANTTGQNGNLNWWPNALNLDILHQHDRKTNPMDDGFNYAEAFQQLDLAAVKQDLHHLMTDSQSWWPADWGHYGGLMIRMAWHAAGTYRIADGRGGAATGNQRFAPLNSWPWNVNLDKARRLLWPIKKKYGNKLSWGDLIILAGTMAYESMGLKVYGFAGGREDIWHPEKDIYWGAEKEWLASSDHRYGSEDRESLENPLAAVQMGLIYVNPEGVDGHPDPLCTAQDVRTTFARMAMNDEETVALTAGGHTVGKCHGNSKAELIGPEPEGADVVEQGLGWHNQNGKGVGRETMSSGIEGAWTTHPTQWDNGYFYMLFNHEWELKKSPAGAWQWEPVNIKEEDKPVDVEDPNIRHNPIMTDADMAMIKDPIYRQISERFYREPDYFAEVFAKAWFKLTHRDLGPKSRYLGPDVPQEDLIWQDPIPPVDYTLSEGEIKELEQQILASGLTVSELVCTAWDSARTFRSSDYRGGANGARIRLEPQKNWPGNEPTRLAKVLAVLENIQANFAKPVSLADLIVLGGGAAIAKAALDGGIEVNVPFLPGRGDATQAMTDAESFTPLEPIHDGYRNWLKQDYAVSPEELLLERTQLMGLTAPEMTVLIGGMRVLGTNHGGTKHGVFTDRVGVLSNDFFVNLTDMAYQWRPAGNNLYEIGDRQTGEVKWTATKVDLVFGSNSILRSYAEVYAQDDNREKFVRDFVAAWTKVMNADRFDLPRG,seq_bfe344975b239cf3,4'-hydroxyacetophenone +fold2_MD_idx003524,test,COc1cc(-c2ccc(N)c(OC)c2)ccc1N,MPEQHPPITETTTGAASNGCPVVGHMKYPVEGGGNQDWWPNRLNLKVLHQNPAVADPMGAAFDYAAEVATIDVDALTRDIEEVMTTSQPWWPADYGHYGPLFIRMAWHAAGTYRIHDGRGGAGGGMQRFAPLNSWPDNASLDKARRLLWPVKKKYGKKLSWADLIVFAGNCALESMGFKTFGFGFGRVDQWEPDEVYWGKEATWLGDERYSGKRDLENPLAAVQMGLIYVNPEGPNGSPDPMAAAVDIRETFRRMAMNDVETAALIVGGHTFGKTHGAGPADLVGPEPEAAPLEQMGLGWKSSYGTGTGKDAITSGIEVVWTNTPTKWDNSFLEILYGYEWELTKSPAGAWQYTAKDGAGAGTIPDPFGGPGRSPTMLATDLSLRVDPIYERITRRWLEHPEELADEFAKAWYKLIHRDMGPVARYLGPLVPKQTLLWQDPVPAVSHDLVGEAEIASLKSQIRASGLTVSQLVSTAWAAASSFRGSDKRGGANGGRIRLQPQVGWEVNDPDGDLRKVIRTLEEIQESFNSAAPGNIKVSFADLVVLGGCAAIEKAAKAAGHNITVPFTPGRTDASQEQTDVESFAVLEPKADGFRNYLGKGNPLPAEYMLLDKANLLTLSAPEMTVLVGGLRVLGANYKRLPLGVFTEASESLTNDFFVNLLDMGITWEPSPADDGTYQGKDGSGKVKWTGSRVDLVFGSNSELRALVEVYGADDAQPKFVQDFVAAWDKVMNLDRFDVR,seq_ac073d210df4865b,4-hydroxypropiophenone +fold2_WT_idx003528,test,CC1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O,MMKGWIKCGLAGAVVLMASFWGGSVRAAGMSLTQVSGPVYVVEDNYYVQENSMVYFGAKGVTVVGATWTPDTARELHKLIKRVSSKPVLEVINNNYHTDRAGGNAYWKSIGAKVVSTRQTRELMKSDWAEIVAFTRKGLPEYPDLPLVLPNVVHDGDFTLQEGKLRAFYAGPAHTPDGIFVYFPDEQVLYGNCILKEKLGNLSFADVKAYPQTLERLKAMKLPIKTVVGGHDSPLHGPELIDHYEALIKAATHS,seq_c22caac7e0fea502,4-aminoacetophenone +fold2_WT_idx003535,test,CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O,MKNTLLKLGVCVSLLGITPFVSTISSVQAERTVEHKVIKNETGTISISQLNKNVWVHTELGYFSGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFKKRVTDVIITHAHADRIGGMKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQSVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYQILAGGCLVKSASSKDLGNVADAYVNEWSTSIENVLKRYGNINLVVPGHGEVGDRGLLLHTLDLLK,seq_5955141f71b91f67,butyrophenone +fold2_WT_idx003536,test,Cc1onc(-c2ccccc2)c1C(O)=N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O,MKNTLLKLGVCVSLLGITPFVSTISSVQAERTVEHKVIKNETGTISISQLNKNVWVHTELGYFSGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFKKRVTDVIITHAHADRIGGMKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQSVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYQILAGGCLVKSASSKDLGNVADAYVNEWSTSIENVLKRYGNINLVVPGHGEVGDRGLLLHTLDLLK,seq_5955141f71b91f67,nadph +fold2_MD_idx003536,test,Cc1ccc(O)c(O)c1,MNRQQIDALVKQMNVDTAKGPVDERIQQVVVRLLGDLFQAIEDLDIQPSEVWKGLEYLTDAGQANELGALAAGLGLEHYLDLRADEADAKAGITGGTPRTIEGPLYVAGAPESVGFARMDDGSESDKVDTLIIEGTVTDTEGNIIEGAKVEVWHANSLGNYSFFDKSQSDFNLRRTILTDVNGKYVALTTMPVGYGCPPEGTTQALLNKLGRHGNRPSHVHYFVSAPGYRKLTTQFNIEGDEYLWDDFAFATRDGLVATATDVTDEAEIARRELDKPFKHITFNVELVKEAEAAPSSEVERRRASA,seq_0d3503b576e11aa7,nadph +fold2_WT_idx003543,test,CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@H]12)c1ccco1,MTKMNRCAALIAALILPTAHAAQQQDIDAVIQPLMKKYGVPGMAIAVSVDGKQQIYPYGVASKQTGKPITEQTLFEVGSLSKTFTATLAVYAQQQSKLSFKDPASHYLPDVRGSAFDGVSLLNLATHTSGLPLFVPDDVTNNAQLMAYYRAWQPKHPAGSYRVYSNLGIGMLGMIAAKSLDQPFIQAMEQGMLPALGMSHTYVQVPAAQMANYAQGYSKDDKPVRVNPGPLDAESYGIKSNARDLIRYLDANLQQVKVASVARRWPRRTSVITSAGAFTQDLMWENYPYPVKLSRLIEGNNAGMIMNGTPATAITPPQPELRAGWYNKTGSTGGFSTYAVFIPAKNIAVEMLANKWFPNDDRVEAAYHIIQALEKR,seq_ef5d520021b08b7b,nadph +fold2_MD_idx003559,test,O=O,MGVYRVCVSTGASIYAGSKNKVELWLVGQHGEVELGSCLRPTRNKEEEFKVNVSKYLGSLLFVRLRKKHFLKEDAWFCNWISVQALGAAEDKYWFPCYRWVVGDGVQSLPVGTGCTTVGDPQGLFQKHREQELEERRKLYQWGSWKEGLILNVAGSKLTDLPVDERFLEDKKIDFEASLAWGLAELALKNSLNILAPWKTLDDFNRIFWCGRSKLARRVRDSWQEDSLFGYQFLNGANPMLLRRSVQLPARLVFPPGMEELQAQLEKELKAGTLFEADFALLDNIKANVILYCQQYLAAPLVMLKLQPDGKLMPMVIQLHLPKIGSSPPPLFLPTDPPMVWLLAKCWVRSSDFQVHELNSHLLRGHFMAEVFTVATMRCLPSIHPVFKLIVPHLRYTLEINVRARNGLVSDFGIFDQIMSTGGGGHVQLLQQAGAFLTYRSFCPPDDLADRGLLGVESSFYAQDALRLWEIISRYVQGIMGLYYKTDEAVRDDLELQSWCREITEIGLQGAQKQGFPTSLQSVAQACHFVTMCIFTCTGQHSSIHLGQLDWFTWVPNAPCTMRLPPPTTKDATLETVMATLPNLHQSSLQMSIVWQLGRDQPIMVPLGQHQEEYFSGPEPRAVLEKFREELAIMDKEIEVRNEKLDIPYEYLRPSIVENSVAI,seq_ec6a04343ca9f26b,o2 +fold2_MD_idx003562,test,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O,MGVYRVCVSTGASIYAGSKNKVELWLVGQHGEVELGSCLRPTRNKEEEFKVNVSKYLGSLLFVRLRKKHFLKEDAWFCNWISVQALGAAEDKYWFPCYRWVVGDGVQSLPVGTGCTTVGDPQGLFQKHREQELEERRKLYQWGSWKEGLILNVAGSKLTDLPVDERFLEDKKIDFEASLAWGLAELALKNSLNILAPWKTLDDFNRIFWCGRSKLARRVRDSWQEDSLFGYQFLNGANPMLLRRSVQLPARLVFPPGMEELQAQLEKELKAGTLFEADFALLDNIKANVILYCQQYLAAPLVMLKLQPDGKLMPMVIQLHLPKIGSSPPPLFLPTDPPMVWLLAKCWVRSSDLQVHELNSHLLRGHLMAEVFTVATMRCLPSIHPVFKLIVPHLRYTLEINVRARNGLVSDFGIFDQIMSTGGGGHVQLLQQAGAFLTYRSFCPPDDLADRGLLGVESSFYAQDALRLWEIISRYVQGIMGLYYKTDEAVRDDLELQSWCREITEIGLQGAQKQGFPTSLQSVAQACHFVTMCIFTCTGQHSSIHLGQLDWFTWVPNAPCTMRLPPPTTKDATLETVMATLPNLHQSSLQMSIVWQLGRDQPIMVPLGQHQEEYFSGPEPRAVLEKFREELAIMDKEIEVRNEKLDIPYEYLRPSIVENSVAI,seq_a55a9199ec0dd358,coumarin +fold2_WT_idx003563,test,CC1(C)S[C@@H]2[C@H](N=C(O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,QPANAKANIQQQLSELEKNSGGRLGVALIDTADNSQILYRGDERFPMCSTSKVMAVSALLKQSETDKNLLAKRMEIKQSDLVNYNPIAEKHLDTGMTLAEFSAATIQYSDNTAMNKILEHLGGPAKVTEFARTIGDKTFRLDRTEPTLNTAIPGDKRDTTSPQAMAISLQNLTLGKALAEPQRAQLVEWMKGNTTGGASIRAGLPTTWVVGDKTGSGDYGTTNDIAVIWPANHAPLVLVTYFTQPQQNAEARKDVLAAAAKIVTAGL,seq_e58f23d74b3cfde3,coumarin +fold2_MD_idx003564,test,O=C(O)C(=O)Cc1ccc(O)cc1,MQNFEIDYVEMYVENLEVAAFSWVDKYAFAVAGTSRSADHRSIALRQGQVTLVLTEPTSDRHPAAAYLQTHGDGVADIAMATSDVAAAYEAAVRAGAEAVRAPGQHSEAAVTTATIGGFGDVVHTLIQRDGTSAELPPGFTGSMDVTNHGKGDVDLLGIDHFAICLNAGDLGPTVEYYERALGFRQIFDEHIVVGAQAMNSTVVQSASGAVTLTLNEPDRNADPGQIDEFLKDHQGAGVQHIAFNSNDAVRAVKALSERGVEFLKTPGAYYDLLGERITLQTHSLDDLRATNVLADEDHGGQLFQIFTASTHPRHTIFFEVIERQGAGTFGSSNIKALYEAVELERTGQSEFGAARR,seq_88d901a500667967,coumarin +fold2_MD_idx003565,test,O=C(O)C(=O)Cc1ccc(O)cc1,MQNFEIDYVEMYVENLEVAAFSWVDKYAFAVAGTSRSADHRSIALRQGQVTLVLTEPTSDRHPAAAYLQTHGDGVADIAMATSDVAAAYEAAVRAGAEAVRAPGQHSEAAVTTATIGGFGDVVHTLIQRDGTSAELPPGFTGSMDVTNHGKGDVDLLGIDHFAICLNAGDLGPTVEYYERALGFRQIFDEHIVVGAQAMNSTVVQSASGAVTLPLIEPDRNADPGQIDEFLKDHQGAGVQHIAFNSNDAVRAVKALSERGVEFLKTPGAYYDLLGERITLQTHSLDDLRATNVLADEDHGGQLFQIFTASTHPRHTIFFEVIERQGAGTFGSSNIKALYEAVELERTGQSEFGAARR,seq_c07e1c0c4e0cfe8b,coumarin +fold2_MD_idx003566,test,CC(=O)CC(C)=O,MDYCNKKHTAEEYVKISDNNYVPFPEAFSDGGITWQLLHSSPETSSWTAIFNCPAGSSFASHIHAGPGQYFLTKGKMEVRGGEQEGGSTAYAPSYGFESSGALHGKTFFPVESQFYMTFLGPLNFIDDNGKVIASIGWAEAQGAWLATKNEAA,seq_279803647dab59c9,7-ethoxycoumarin +fold2_WT_idx003569,test,CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c(=O)[nH]n3C)CS[C@H]12)c1csc(=N)[nH]1,QPANAKANIQQQLSELEKNSGGRLGVALIDTADNSQILYRGDERFPMCSTSKVMAVSALLKQSETDKNLLAKRMEIKQSDLVNYNPIAEKHLDTGMTLAEFSAATIQYSDNTAMNKILEHLGGPAKVTEFARTIGDKTFRLDRTEPTLNTAIPGDKRDTTSPQAMAISLQNLTLGKALAEPQRAQLVEWMKGNTTGGASIRAGLPTTWVVGDKTGSGDYGTTNDIAVIWPANHAPLVLVTYFTQPQQNAEARKDVLAAAAKIVTAGL,seq_e58f23d74b3cfde3,(-)-camphor +fold2_WT_idx003586,test,C[C@H]1[C@H](N=C(O)/C(=N\OC(C)(C)C(=O)O)c2csc(=N)[nH]2)C(=O)N1S(=O)(=O)O,MMRKSVRRAMLMTTACVSLLLASVPLCAQANDVQQKLAALEKSSGGRLGVALINTADNTQTLYRADERFAMCSTSKVMAVAAVLKQSETQKGLLSQRVEIKPSDLINYNPIAEKHVNGTMTFGELSAAALQYSDNTAMNKLIAHLGGPDKVTAFARTIGDDTFRLDRTEPTLNTAIPGDPRDTTTPLAMAQALRNLTLGNALGDTQRAQLVMWLKGNTTGAASIQAGLPTSWVVGDKTGSGGYGTTNDIAVIWPEGRAPLVLVTYFTQSEPKAESRRDVLAAAARIVTDGY,seq_774d38f4b87ea0a9,"benzo[a]pyrene-7,8-diol" +fold2_WT_idx003594,test,CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O,MKKVLSLTALMMVLNHSSFAYPMPNPFPPFRIAGNLYYVGTDDLASYLIVTPRGNILINSDLEANVPMIKASIKKLGFKFSDTKILLISHAHFDHAAGSELIKQQTKAKYMVMDEDVSVILSGGKSDFHYANDSSTYFTQSTVDKVLHDGERVELGGTVLTAHLTPGHTRGCTTWTMKLKDHGKQYQAVIIGSIGVNPGYKLVDNITYPKIAEDYKHSIKVLESMRCDIFLGSHAGMFDLKNKYVLLQKGQNNPFVDPTGCKNYIEQKANDFYTELKKQETA,seq_8e1c79610066f42c,"benzo[a]pyrene-7,8-diol" +fold2_MD_idx003594,test,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MYDHFNSPSIDILYDYGPFLKKCEMTGGIGSYSAGTPTPRVAIVGAGISGLVAATELLRAGVKDVVLYESRDRIGGRVWSQVFDQTRPRYIAEMGAMRFPPSATGLFHYLKKFGISTSTTFPDPGVVDTELHYRGKRYHWPAGKKPPELFRRVYEGWQSLLSEGYLLEGGSLVAPLDITAMLKSGRLEEAAIAWQGWLNVFRDCSFYNAIVCIFTGRHPPGGDRWARPEDFELFGSLGIGSGGFLPVFQAGFTEILRMVINGYQSDQRLIPDGISSLAARLADQSFDGKALRDRVCFSRVGRISREAEKIIIQTEAGEQRVFDRVIVTSSNRAMQMIHCLTDSESFLSRDVARAVRETHLTGSSMLFILTRTKFWIKNKLPTTIQSDGLVRGVYCLDYQPDEPEGHGVVLLSYTWEDDAQKMLAMPDKKTRCQVLVDDLAAIHPTFASYLLPVDGDYERYVLHHDWLTDPHSAGAFKLNYPGEDVYSQRLFFQPMTANSPNKDTGLYLAGCSCSFAGGWIEGAVQTALNSACAVLRSTGGQLSKGNPLDCINASYRY,seq_e7a28ff0a67e171d,"benzo[a]pyrene-7,8-diol" +fold2_WT_idx003596,test,CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(=N)[nH]1,MKKVLSLTALMMVLNHSSFAYPMPNPFPPFRIAGNLYYVGTDDLASYLIVTPRGNILINSDLEANVPMIKASIKKLGFKFSDTKILLISHAHFDHAAGSELIKQQTKAKYMVMDEDVSVILSGGKSDFHYANDSSTYFTQSTVDKVLHDGERVELGGTVLTAHLTPGHTRGCTTWTMKLKDHGKQYQAVIIGSIGVNPGYKLVDNITYPKIAEDYKHSIKVLESMRCDIFLGSHAGMFDLKNKYVLLQKGQNNPFVDPTGCKNYIEQKANDFYTELKKQETA,seq_8e1c79610066f42c,"benzo[a]pyrene-7,8-diol" +fold2_MD_idx003605,test,O=C(O)[C@H]1CSC(c2nc3ccc(O)cc3s2)=N1,MEDAKNIKKGPAPFYPLEDGTAGEQLHKAMKRYALVPGTIAFTDAHIEVNITYAEYFEMSVRLAEAMKRYGLNTNHRIVVCSENSLQFFMPVLGALFIGVAVAPANDIYNERELLNSMNISQPTVVFVSKKGLQKILNVQKKLPIIQKIIIMDSKTDYQGFQSMYTFVTSHLPPGFNEYDFVPESFDRDKTIALIMNSSGSTGLPKGVALPHRTACVRFSHARDPIFGNQIIPDTAILSVVPFHHGFGMFTTLGYLICGFRVVLMYRFEEELFLRSLQDYKIQSALLVPTLFSFFAKSTLIDKYDLSNLHEIASAGAPLSKEVGEAVAKRFHLPGIRQGYGLTETTSAILITPEGDDKPGAVGKVVPFFEAKVVDLDTGKTLGVNQRGELCVRGPMIMSGYVNNPEATNALIDKDGWLHSGDIAYWDEDEHFFIVDRLKSLIKYKGYQVAPAELESILLQHPNIFDAGVAGLPDDDAGELPAAVVVLEHGKTMTEKEIVDYVASQVTTAKKLRGGVVFVDEVPKGLTGKLDARKIREILIKAKKGGKSKL,seq_1e5b7ce0f9e2536c,"benzo[a]pyrene-7,8-diol" +fold2_MD_idx003610,test,O=C(O)[C@H]1CSC(c2nc3ccc(O)cc3s2)=N1,MEDAKNIKKGPAPFYPLEDGTAGEQLHKAMKRYALVPGTIAFTDAHIEVNITYAEYFEMSVRLAEAMKRYGLNTNHRIVVCSENSLQFFMPVLGALFIGVAVAPANDIYNERELLNSMNISQPTVVFVSKKGLQKILNVQKKLPIIQKIIIMDSKTDYQGFQSMYTFVTSHLPPGFNEYDFVPESFDRDKTIALIMNSSGSTGLPKGVALPHRTACVRFSHARDPIFGNQIIPDTAILSVVPFHHGFGMFTTLGYLICGFRVVLMYRFEEELFLRSLQDYKIQSALLVPTLFSFFAKSTLIDKYDLSNLHEIASGGAPLSKEVGEAVAKRFHLPGIRQGYGLTETTSAILITPEGDDKPGAVGKVVPFFEAKVVDLDTGKTLGVNQRGELCVRGPMIMSGYVNNPEATNALIDKDGWLHSGDIAYWDEDEHFFIVDRLKSLIAYKGYQVAPAELESILLQHPNIFDAGVAGLPDDDAGELPAAVVVLEHGKTMTEKEIVDYVASQVTTAKKLRGGVVFVDEVPKGLTGALDARKIREILIKAKKGGKSKL,seq_821ea62aeeaee9ca,"benzo[a]pyrene-7,8-diol" +fold2_MD_idx003623,test,Oc1nc(O)c2nc[nH]c2n1,MPAITVKPLTPPAGSAIDFGAVITDVDLEHLTDGDFSTIRSALYTHLVVVLKNQHQLTPKAQYELTRRFDPSATQYGHGKTLDAKRSILHPDLKTIPHQPQVQVIGHGFIDSYEGLENITLKHPHHRTFHRDPIPQEADYDSTRFYRWHIDAALYGLNPPIVTTLLAVKVPGGRRQTVRYDDGSGETMDVPLGTTAFASGERMFELLSEEDKEFALSSRVEYAPHPYIWMSPARSLPTGLGLHSDDLELPLSELPPIDESAIQILPMVWKNPATGKPALQIHPSAVRKIHCGDGTVIDDLKKVREIAYKLQRPAISPQYVYAHDWEEGDLVLFHNRGVLHSVVGAFGEGEVRLFRQCNLAAGEGVVPYRE,seq_064dea579775d4ea,nadph +fold2_MD_idx003624,test,Cn1cnc2c(O)nc(O)nc21,MPAITVKPLTPPAGSAIDFGAVITDVDLEHLTDGDFSTIRSALYTHLVVVLKNQHQLTPKAQYELTRRFDPSATQYGHGKTLDAKRSILHPDLKTIPHQPQVQVIGHGFIDSYEGLENITLKHPHHRTFHRDPIPQEDDYDSTRFYRWHIDAALYGLNPPIVTTLLAVKVPGGRRQTVRYDDGSGETMDVPLGTTAFASGERMFELLSEEDKEFALSSRVEYAPHPYIWMSPARSLPTGLGLHSDDLELPLSELPPIDESAIQILPMVWKNPATGKPALQIHPSAVRKIHCGDGTVIDDLKKVREIAYKLQRPAISPQYVYAHDWEEGDLVLFHNRGVLHSVVGAFGEGEVRLFRACNLAAGEGVVPYRE,seq_84be4715acb22926,nadph +fold2_WT_idx003636,test,O=C([O-])C1=C(C[n+]2ccccc2)CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12,MMKKSICCALLLTASFSTFAAAKTEQQIADIVNRTITPLMQEQAIPGMAVAIIYEGKPYYFTWGKADIANNHPVTQQTLFELGSVSKTFNGVLGGDRIARGEIKLSDPVTKYWPELTGKQWRGISLLHLATYTAGGLPLQIPGDVTDKAELLRFYQNWQPQWTPGAKRLYANSSIGLFGALAVKSSGMSYEEAMTRRVLQPLKLAHTWITVPQSEQKNYAWGYLEGKPVHVSPGQLDAEAYGVKSSVIDMARWVQANMDASHVQEKTLQQGIELAQSRYWRIGDMYQGLGWEMLNWPLKADSIINGSDSKVALAALPAVEVNPPAPAVKASWVHKTGSTGGFGSYVAFVPEKNLGIVMLANKSYPNPARVEAAWRILEKLQ,seq_b6727cfac567a401,nadph +fold2_MD_idx003651,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MESVERKSESSYLGMRNMQPEQRLSLDPPRLRSTPQDELHDLLCVGFGPASLAIAIALHDALDPRLNKSASNIHAQPKICFLERQKQFAWHSGMLVPGSKMQISFIKDLATLRDPRSSFTFLNYLHQKGRLIHFTNLSTFLPARLEFEDYMRWCAQQFSDVVAYGEEVVEVIPGKSDPSSSVVDFFTVRSRNVETGEISARRTRKVVIAIGGTAKMPSGLPQDPRIIHSSKYCTTLPALLKDKSKPYNIAVLGSGQAAAEIFHDLQKRYPNSRTTLIMRDSAMRPSDDSPFVNEIFNPERVDKFYSQSAAERQRSLLADKATNYSVVRLELIEEIYNDMYLQRVKNPDETQWQHRILPERKITRVEHHGPQSRMRIHLKSSKPESEGAANDVKETLEVDALMVATGYNRNAHERLLSKVQHLRPTGQDQWKPHRDYRVEMDPSKVSSEAGIWLQGCNERTHGLSDSLLSVLAVRGGEMVQSIFGEQLERAAVQGHQLRAML,seq_001e399445bbe354,nadph +fold2_MD_idx003666,test,Cc1ccccc1,MAMHPRKDWYELTRATNWTPSYVTEEQLFPERMSGHMGIPLEKWESYDEPYKTSYPEYVSIQREKDAGAYSVKAALERAKIYENSDPGWISTLKSHYGAIAVGEYAAVTGEGRMARFSKAPGNRNMATFGMMDELRHGQLQLFFPHEYCKKDRQFDWAWRAYHSNEWAAIAAKHFFDDIITGRDAISVAIMLTFSFETGFGNMQFLGLAADAAEAGDYTFANLISSIQTDESRHAQQGGPALQLLIENGKREEAQKKVDMAIWRAWRLFAVLTGPVMDYYTPLEDRSQSFKEFMYEWIIGQFERSLIDLGLDKPWYWDLFLKDIDELHHSYHMGVWYWRTTAWWNPAAGVTPEERDWLEEKYPGWNKRWGRCWDVITENVLNDRMDLVSPETLPSVCNMSQIPLVGVPGDDWNIEVFSLEHNGRLYHFGSEVDRWVFQQDPVQYQNHMNIVDRFLAGQIQPMTLEGALKYMGFQSIEEMGKDAHDFAWADKCKPAMKKSA,seq_013852eaba0e7829,"2-amino-1-methyl-6-phenylimidazo[4,5-b]pyridine" +fold2_WT_idx003672,test,CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCC4)CS[C@H]12)c1csc(=N)[nH]1,MRSTLLAFALAVALPAAHTSAAEVPLPQLRAYTVDASWLQPMAPLQIADHTWQIGTEDLTALLVQTPDGAVLLDGGMPQMASHLLDNMKARGVTPRDLRLILLSHAHADHAGPVAELKRRTGAKVAANAESAVLLARGGSDDLHFGDGITYPPANADRIVMDGEVITVGGIVFTAHFMAGHTPGSTAWTWTDTRNGKPVRIAYADSLSAPGYQLQGNPRYPHLIEDYRRSFATVRALPCDVLLTPHPGASNWDYAAGARAGAKALTCKAYADAAEQKFDGQLAKETAGAR,seq_aab9219271dd0237,fimasartan +fold2_WT_idx003677,test,CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O,MMKGWMKCGLAGAVVLMASFWGGSVRAAGMSLTQVSGPVYVVEDNYYVQENSMVYFGAKGVTVVGATWTPDTARELHKLIKRVSRKPVLEVINTNYHTDRAGGNAYWKSIGAKVVSTRQTRDLMKSDWAEIVAFTRKGLPEYPDLPLVLPNVVHDGDFTLQEGKVRAFYAGPAHTPDGIFVYFPDEQVLYGNCILKEKLGNLSFADVKAYPQTLERLKAMKLPIKTVIGGHDSPLHGPELIDHYEALIKAAPQS,seq_08f31921d732a9df,7-ethoxycoumarin +fold2_WT_idx003679,test,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12,MMKGWMKCGLAGAVVLMASFWGGSVRAAGMSLTQVSGPVYVVEDNYYVQENSMVYFGAKGVTVVGATWTPDTARELHKLIKRVSRKPVLEVINTNYHTDRAGGNAYWKSIGAKVVSTRQTRDLMKSDWAEIVAFTRKGLPEYPDLPLVLPNVVHDGDFTLQEGKVRAFYAGPAHTPDGIFVYFPDEQVLYGNCILKEKLGNLSFADVKAYPQTLERLKAMKLPIKTVIGGHDSPLHGPELIDHYEALIKAAPQS,seq_08f31921d732a9df,"9beta-pimara-7,15-diene" +fold2_WT_idx003690,test,CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O,MFKKRGRQTVLIAAVLAFFTASSPLLARTQGEPTQVQQKLAALEKQSGGRLGVALINTADRSQILYRGDERFAMCSTSKTMVAAAVLKQSETQHDILQQKMVIKKADLTNWNPVTEKYVDKEMTLAELSAATLQYSDNTAMNKLLEHLGGTSNVTAFARSIGDTTFRLDRKEPELNTAIPGDERDTTCPLAMAKSLHKLTLGDALAGAQRAQLVEWLKGNTTGGQSIRAGLPEGWVVGDKTGAGDYGTTNDIAVIWPEDRAPLILVTYFTQPQQDAKGRKDILAAAAKIVTEGL,seq_a6e7ffdc6ba32bc7,progesterone +fold2_MD_idx003708,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MAGQTTVDSRRQPPEEVDVLVVGAGFSGLYALYRLRELGRSVHVIETAGDVGGVWYWNRYPGARCDIESIEYCYSFSEEVLQEWNWTERYASQPEILRYINFVADKFDLRSGITFHTTVTAAAFDEATNTWTVDTNHGDRIRARYLIMASGQLSVPQLPNFPGLKDFAGNLYHTGNWPHEPVDFSGQRVGVIGTGSSGIQVSPQIAKQAAELFVFQATPHFAVPARNAPLDPEFLADLKKRYAEFREESRNTPGGTHRYQGPKSALEVSDEELVETLERYWQEGGPDILAAYRDILRDRDANERVAEFIRNKIRNTVRDPEVAERLVPKGYPFGTKRLILEIDYYEMFNRDNVHLVDTLSAPIETITPRGVRTSEREYELDSLVLATGFDALTGALFKIDIRGVGNVALKEKWAAGPRTYLGLSTAGFPNLFFIAGPGSPSALSNMLVSIEQHVEWVTDHIAYMFKNGLTRSEAVLEKEDEWVEHVNEIADETLYPMTASWYTGANVPGKPRVFMLYVGGFHRYRQICDEVAAKGYEGFVLT,seq_a93724dc241f8280,7-benzyloxyquinoline +fold2_MD_idx003714,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MAGQTTVDSRRQPPEEVDVLVVGAGFSGLYALYRLRELGRSVHVIETAGDVGGVWYWNRYPGARCDIESIEYCYSFSEEVLQEWNWTERYASQPEILRYINFVADKFDLRSGITFHTTVTAAAFDEATNTWTVDTNHGDRIRARYLIMASGQLSVPQLPNFPGLKDFAGNLYHTGNWPHEPVDFSGQRVGVIGTGSSGIQVSPQIAKQAAELFVFQRTPDFAVPARNAPLDPEFLADLKKRYAEFREESRNTPGGTHRYQGPKSALEVSDEELVETLERYWQEGGPDILAAYRDILRDRDANERVAEFIRNKIRNTVRDPEVAERLVPKGYPFGTKRLILEIDYYEMFNRDNVHLVDTLSAPIETITPRGVRTSEREYELDSLVLATGFDALTGALFKIDIRGVGNVALKEKWAAGPRTYLGLSTAGFPNLFFIAGPGSPSALSNMLVSIEQHVEWVTDHIAYMFKNGLTRSEAVLEKEDEWVEHVNEIADETLYPMTASWYTGANVPGKPRVFMLYVGGFHRYRQICDEVAAKGYEGFVLT,seq_faa81fa41e852f0d,trans-cinnamate +fold2_WT_idx003714,test,O=C(O)C1=C(/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12,MSIQHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVEYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDRWEPELNEAIPNDERDTTMPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW,seq_7c356bb40ddc6627,trans-cinnamate +fold2_MD_idx003716,test,O=C1CCCCC1,MAGQTTVDSRRQPPEEVDVLVVGAGFSGLYALYRLRELGRSVHVIETAGDVGGVWYWNRYPGARCDIESIEYCYSFSEEVLQEWNWTERYASQPEILRYINFVADKFDLRSGITFHTTVTAAAFDEATNTWTVDTNHGDRIRARYLIMASGQLSVPQLPNFPGLKDFAGNLYHTGNWPHEPVDFSGQRVGVIGTGSSGIQVSPQIAKQAAELFVFQRTPHFAVPARNAPLDPEFLADLKKRYAEFREESRNTPGGTHRYQGPKSALEVSDEELVETLERYWQEGGPDILAAYRDILRDRDANERVAEFIRNKIRNTVRDPEVAERLVPKGYPFGTKRLILEIDYYEMFNRDNVHLVDTLSAPIETITPRGVRTSEREYELDSLVLATGFDALTGALFKIDIRGVGNVALKEKWAAGPRTYLGLSTAGFPNLFFIAGPGSPGPTQNMLVSIEQHVEWVTDHIAYMFKNGLTRSEAVLEKEDEWVEHVNEIADETLYPMTASWYTGANVPGKPRVFMLYVGGFHRYRQICDEVAAKGYEGFVLT,seq_bade0811f98ffc30,nadph +fold2_MD_idx003720,test,C=C(C)[C@@H]1CC=C2CCC[C@@H](C)[C@@]2(C)C1,MQFFSLVSIFLFLSFLFLLRKWKNSNSQSKKLPPGPWKLPLLGSMLHMVGGLPHHVLRDLAKKYGPLMHLQLGEVSAVVVTSPDMAKEVLKTHDIAFASRPKLLAPEIVCYNRSDIAFCPYGDYWRQMRKICVLEVLSAKNVRSFSSIRRDEVLRLVNFVRSSTSEPVNFTERLFLFTSSMTCRSAFGKVFKEQETFIQLIKEVIGLAGGFDVADIFPSLKFLHVLTGMEGKIMKAHHKVDAIVEDVINEHKKNLAMGKTNGALGGEDLIDVLLRLMNDGGLQFPITNDNIKAIIFDMFAAGTETSSSTLVWAMVQMMRNPTILAKAQAEVREAFKGKETFDENDVEELKYLKLVIKETLRLHPPVPLLVPRECREETEINGYTIPVKTKVMVNVWALGRDPKYWDDADNFKPERFEQCSVDFIGNNFEYLPFGGGRRICPGISFGLANVYLPLAQLLYHFDWKLPTGMEPKDLDLTELVGITIARKSDLMLVATPYQPSRE,seq_9cadf99c6e26234e,cholesterol +fold2_WT_idx003731,test,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)Cc3cccs3)[C@H]2SC1,MVTKRVQRMMFAAAACIPLLLGSAPLYAQTSAVQQKLAALEKSSGGRLGVALIDTADNTQVLYRGDERFPMCSTSKVMAAAAVLKQSETQKQLLNQPVEIKPADLVNYNPIAEKHVNGTMTLAELSAAALQYSDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTEPTLNTAIPGDPRDTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGLPTSWTVGDKTGSGDYGTTNDIAVIWPQGRAPLVLVTYFTQPQQNAESRRDVLASAARIIAEGL,seq_1a6e54e51772dd1f,l-phenylalanine +fold2_WT_idx003736,test,C[C@H]1[C@H](N=C(O)/C(=N\OC(C)(C)C(=O)O)c2csc(=N)[nH]2)C(=O)N1S(=O)(=O)O,MVTKRVQRMMFAAAACIPLLLGSAPLYAQTSAVQQKLAALEKSSGGRLGVALIDTADNTQVLYRGDERFPMCSTSKVMAAAAVLKQSETQKQLLNQPVEIKPADLVNYNPIAEKHVNGTMTLAELSAAALQYSDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTEPTLNTAIPGDPRDTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGLPTSWTVGDKTGSGDYGTTNDIAVIWPQGRAPLVLVTYFTQPQQNAESRRDVLASAARIIAEGL,seq_1a6e54e51772dd1f,6-methyltetrahydropterin +fold2_MD_idx003743,test,CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,MWELVALLLLTLAYLFWPKRRCPGAKYPKSLLSLPLVGSLPFLPRHGHMHNNFFKLQKKYGPIYSVRMGTKTTVIVGHHQLAKEVLIKKGKDFSGRPQMATLDILSNNRKGIAFADSGAHWQLHRRLAMATFALFKDGDQKLEKIICQEISTLCDMLATHNGQSIDISFPVFVAVTNVISLICFNTSYKNGDPELNVIQNYNEGIIDNLSKDSLVDLVPWLKIFPNKTLEKLKSHVKIRNDLLNKILENYKEKFRSDSITNMLDTLMQAKMNSDNGNAGPDQDSELLSDNHILTTIGDIFGAGVETTTSVVKWTLAFLLHNPQVKKKLYEEIDQNVGFSRTPTISDRNRLLLLEATIREVLRLRPVAPMLIPHKANVDSSIGEFAVDKGTEVIINLWALHHNEKEWHQPDQFMPERFLNPAGTQLISPSVSYLPFGAGPRSCIGEILARQELFLIMAWLLQRFDLEVPDDGQLPSLEGIPKVVFLIDSFKVKIKVRQAWREAQAEGST,seq_7d3c0555acf8d1f3,l-tryptophan +fold2_WT_idx003749,test,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)Cc3cccs3)[C@H]2SC1,MLKVISSLLFYMTASLMAVASPLAHSGESRGEYPTVSEIPVGEVRLYQIDDGVWSHIATHTFDGVVYPSNGLIVRDGDELLLIDTAWGTKNTVALLAEIEKQIGLPVTRSVSTHFHDDRVGGVDALRAAGVATYASPSTRRLAEAEGNEVPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSANVLYGGCAVLELSRTSAGNVADADLAEWPGSVERIQQHYPEAEVVIPGHGLPGGLDLLQHTANVVKAHTNRSVAE,seq_4750c01bdab1b100,l-tryptophan +fold2_MD_idx003759,test,CCCCCCCCCCCC(=O)O,MSVSVLSPSRLLGDVSGILQAASLLILLLLLIKAVQLYLHRQWLLKALQQFPCPPSHWLFGHIQELQQDQELQRIQKWVETFPSACPHWLWGGKVRVQLYDPDYMKVILGRSDPKSHGSYRFLAPWIGYGLLLLNGQTWFQHRRMLTPAFHYDILKPYVGLMADSVRVMLDKWEELLGQDSPLEVFQHVSLMTLDTIMKCAFSHQGSIQVDRNSQSYIQAISDLNNLVFSRVRNAFHQNDTIYSLTSAGRWTHRACQLAHQHTDQVIQLRKAQLQTEGELEKIKRKRHLDFLDILLLAKMENGSILSDKDLRAEVDTFMFEGHDTTASGISWILYALATHPKHQERCREEIHSLLGDGASITWNHLDQMPYTTMCIKEALRLYPPVPGIGRELSTPVTFPDGRSLPKGIMVLLSIYGLHHNPKVWPNPEVFDPFRFAPGSAQHSHAFLPFSGGSRNCIGKQFAMNELKVATALTLLRFELLPDPTRIPIPIARLVLKSKNGIHLRLRRLPNPCEDKDQL,seq_9178639d59d06897,tetrahydrobiopterin +fold2_MD_idx003760,test,CCCCCCCCCCCCCCCC(=O)O,MSVSVLSPSRLLGDVSGILQAASLLILLLLLIKAVQLYLHRQWLLKALQQFPCPPSHWLFGHIQELQQDQELQRIQKWVETFPSACPHWLWGGKVRVQLYDPDYMKVILGRSDPKSHGSYRFLAPWIGYGLLLLNGQTWFQHRRMLTPAFHYDILKPYVGLMADSVRVMLDKWEELLGQDSPLEVFQHVSLMTLDTIMKCAFSHQGSIQVDRNSQSYIQAISDLNNLVFSRVRNAFHQNDTIYSLTSAGRWTHRACQLAHQHTDQVIQLRKAQLQKEGELEKIKRKRHLDFLDILLLAKMENGSILSDKDLRAEVDTFMFEGHDTTASGISWILYALATHPKHQERCREEIHGLLGDGASITWNHLDQMPYTTMCIKEALRLYPPVPGIGRELSTPVTFPDGRSLPKGIMVLLSIYGLHHNPKVWPNPEVFDPFRFAPGSAQHSHAFLPFSGGSRNCIGKQFAMNELKVATALTLLRFELLPDPTRIPIPIARLVLKSKNGIHLRLRRLPNPCEDKDQL,seq_8b0c2d4f796f285b,tetrahydrobiopterin +fold2_MD_idx003767,test,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O,MSCPIDKRRTLIAFLRRLRDLGQPPRSVTSKASASRAPKEVPLCPLMTDGETRNVTSLPGPTNWPLLGSLLEIFWKGGLKKQHDTLAEYHKKYGQIFRMKLGSFDSVHLGSPSLLEALYRTESAHPQRLEIKPWKAYRDHRNEAYGLMILEGQEWQRVRSAFQKKLMKPVEIMKLDKKINEVLADFLERMDELCDERGRIPDLYSELNKWSFESICLVLYEKRFGLLQKETEEEALTFITAIKTMMSTFGKMMVTPVELHKRLNTKVWQAHTLAWDTIFKSVKPCIDNRLQRYSQQPGADFLCDIYQQDHLSKKELYAAVTELQLAAVETTANSLMWILYNLSRNPQAQRRLLQEVQSVLPDNQTPRAEDLRNMPYLKACLKESMRLTPSVPFTTRTLDKPTVLGEYALPKGTVLVLNTQVLGSSEDNFEDSHKFRPERWLQKEKKINPFAHLPFGIGKRMCIGRRLAELQLHLALCWIIQKYDIVATDNEPVEMLHLGILVPSRELPIAFRPR,seq_204ccef117056ba9,tetrahydrobiopterin +fold2_MD_idx003768,test,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O,MTDTATTPQTTDAPAFPSNRSCPYQLPDGYAQLRDTPGPLHRVTLYDGRQAWVVTKHEAARKLLGDPRLSSNVTDDNFPATSPAFEAVRESPQAFIGLDPPEHGTRRRMTISEFTVKRIKGMRPEVEEVVHGFLDEMLAAGPTADLVSQFALPVPSMVICRLLGVPYADHEFFQDASKRLVQSTDAQSALTARNDLAGYLDGLITQFQTEPGAGLVGALVADQLANGEIDREELISTAMLLLIAGHETTASMTSLSVITLLDHPEQYAALRADRSLVPGAVEELLRYLAIADIAGGRVATADIEVEGHLIRAGEGVIVVNSIANRDGTVYEDPDALDIHRSARHHLAFGFGVHQCLGQNLARLELEVILNALMDRVPTLRLAVPVEQLVLRPGTTIQGVNELPVTW,seq_3d9833de214a663a,cu2+ +fold2_WT_idx003770,test,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12,MFKLLSKLLVYLTASIMAIASPLAFSVDSSGEYPTVSEIPVGEVRLYQIADGVWSHIATRSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEVEGSEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYPEAQFVIPGHGLPGGLDLLKHTTNVVKAHTNRSVVE,seq_69d2ebe76123272c,cu2+ +fold2_WT_idx003778,test,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)Cc3cccs3)[C@H]2SC1,MNKGLHRKRLSKRLLLPMLLCLLAQQTQAVAAEQTKVSDVCSEVTAEGWQEVRRWDKLFESAGVKGSLLLWDQKRSLGLSNNLSRAAEGFIPASTFKLPSSLIALETGAVRDETSRFSWDGKVREIAVWNRDQSFRTAMKYSVVPVYQQLAREIGPKVMAAMVRQLEYGNQDIGGQADSFWLDGQLRITAFQQVDFLRQLHDNKLPVSERSQRIVKQMMLTEASTDYIIRAKTGYGVRRTPAIGWWVGWLELDDNTVYFAVNLDLASASQLPLRQQLVKQVLKQEQLLP,seq_14eec29d8113c80b,l-adrenaline +fold2_MD_idx003780,test,N[C@@H](Cc1ccccc1)C(=O)O,MNDRADFVVPDITTRKNVGLSHDANDFTLPQPLDRYSAEDHATWATLYQRQCKLLPGRACDEFMEGLERLEVDADRVPDFNKLNQKLMAATGWKIVAVPGLIPDDVFFEHLANRRFPVTWWLREPHQLDYLQEPDVFHDLFGHVPLLINPVFADYLEAYGKGGVKAKALGALPMLARLYWYTVEFGLINTPAGMRIYGAGILSSKSESIYCLDSASPNRVGFDLMRIMNTRYRIDTFQKTYFVIDSFKQLFDAAAPDFAPLYLQLADAQPWGAGDVAPDDLVLNAGDRQGWADTEDV,seq_66dc797c9e32bb23,quercetin +fold2_MD_idx003783,test,N[C@@H](Cc1ccccc1)C(=O)O,MNDRADFVVPDITTRKNVGLSHDANDFTLPQPLDRYSAEDHATWATLYQRQCKLLPGRACDEFMEGLERLEVDADRVPDFNKLNQKLMAATGWKIVAVPGLIPDDVFFEHLANRRFPVTWWLREPHQLDYLQEPDVFHDLFGHVPLLINPVFADALEAYGKGGVKAKALGALPMLARLYWYTVEFGLINTPAGMRIYGAGILSSKSESIYCLDSASPNRVGFDLMRIMNTRYRIDTFQKTYFVIDSFKQLFDATAPDFAPLYLQLADAQPWGAGDVAPDDLVLNAGDRQGWADTEDV,seq_a7b9a2d00b5963b3,"3,4-dihydroxyphenyl propionic acid" +fold2_WT_idx003785,test,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12,MNKGLHRKRLSKRLLLPMLLCLLAQQTQAVAAEQTKVSDVCSEVTAEGWQEVRRWDKLFESAGVKGSLLLWDQKRSLGLSNNLSRAAEGFIPASTFKLPSSLIALETGAVRDETSRFSWDGKVREIAVWNRDQSFRTAMKYSVVPVYQQLAREIGPKVMAAMVRQLEYGNQDIGGQADSFWLDGQLRITAFQQVDFLRQLHDNKLPVSERSQRIVKQMMLTEASTDYIIRAKTGYGVRRTPAIGWWVGWLELDDNTVYFAVNLDLASASQLPLRQQLVKQVLKQEQLLP,seq_14eec29d8113c80b,4-ethoxyphenol +fold2_WT_idx003788,test,CC1(C)S[C@@H]2[C@H](N=C(O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,MSIKHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVKYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLHCWEPELNEAIPNDERDTTTPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW,seq_8447806faf4f405a,4-tert-butylphenol +fold2_WT_idx003789,test,Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](N=C(O)Cn4cnnn4)[C@H]3SC2)s1,MSIKHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVKYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLHCWEPELNEAIPNDERDTTTPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW,seq_8447806faf4f405a,4-tert-butylcatechol +fold2_MD_idx003789,test,N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O,MSNKYRVRKNVLHLTDTEKRDFVRTVLILKEKGIYDRYIAWHGAAGKFHTPPGSDRNAAHMSSAFLPWHREYLLRFERDLQSINPEVTLPYWEWETDAQMQDPSQSQIWSADFMGGNGNPIKDFIVDTGPFAAGRWTTIDEQGNPSGGLKRNFGATKEAPTLPTRDDVLNALKITQYDTPPWDMTSQNSFRNQLEGFINGPQLHNRVHRWVGGQMGVGPTAPNDPVFFLHHANVDRIWAVWQIIHRNQNYQPMKNGPFGQNFRDPMYPWNTTPEDVMNHRKLGYVYDIELRKSKRSS,seq_72ef2d3780f02ca0,4-tert-butylcatechol +fold2_MD_idx003797,test,N[C@@H](Cc1ccc(O)cc1)C(=O)O,MVVRRTVLKAIAGTSVATVFAGKLTGLSAVAADAAPLRVRRNLHGMKMDDPDLSAYREFVGIMKGKDQTQALSWLGFANQHGTLNGGYKYCPHGDWYFLPWHRGFVLMYERAVAALTGYKTFAMPYWNWTEDRLLPEAFTAKTYNGKTNPLYVPNRNELTGPYALTDAIVGQKEVMDKIYAETNFEVFGTSRSVDRSVRPPLVQNSLDPKWVPMGGGNQGILERTPHNTVHNNIGAFMPTAASPRDPVFMMHHGNIDRVWATWNALGRKNSTDPLWLGMKFPNNYIDPQGRYYTQGVSDLLSTEALGYRYDVMPRADNKVVSNARAEHLLALFKTGDSVKLADHIRLRSVLKGEHPVATAVEPLNSAVQFEAGTVTGALGADVGTGSTTEVVALIKNIRIPYNVISIRVFVNLPNANLDVPETDPHFVTSLSFLTHAAGHDHHALPSTMVNLTDTLKALNIRDDNFSINLVAVPQPGVAVESSGGVTPESIEVAVI,seq_360f286f67d6d38e,penicillin g +fold2_MD_idx003799,test,CC1(C)C[C@H]2C=C(C(=O)O)[C@@H]3COC(=O)[C@]4(CO4)[C@]23C1,MTDLPRLPFDNPDIMGIAPQMLALQKEGPIARVGTAGEDAWLVTRYDEVRTLLADRRLRLSNPNPQPSAKSAARAFMVALMAGDDHETEPARHAQMRSLLIPRFSTRRLRLMKTRIEHHVDELLDQLAASAPPVDLHRVLSFRLPTMVVCDLLGVPLADRERFGQWARGTFDQSDNEHSANTFQQVVDYMLELVARKRVEPGDDILSELIAEKDGALSDADIAHLGNAVLLLGYETTIVRIDLGTLLLLRNPVQRAQLAEDPGLAPAAVEEILRLGVGGKGSNALIPRYAHGDITVGETVIRTGDAVMLAIGAANYDDRAFPDGGLFDLTRVRPRSHLAFGHGARHCIGRTLARIELTAVFERLFRRLPDLRLAVPEESLRWQEHRITGGFDEIPVTF,seq_93b96e6f8c90de47,penicillin g +fold2_WT_idx003802,test,CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O,MRNRGFGRRELLVAMAMLVSVTGCARHASGARPASTTLPAGADLADRFAELERRYDARLGVYVPATGTTAAIEYRADERFAFCSTFKAPLVAAVLHQNPLTHLDKLITYTSDDIRSISPVAQQHVQTGMTIGQLCDAAIRYSDGTAANLLLADLGGPGGGTAAFTGYLRSLGDTVSRLDAEEPELNRDPPGDERDTTTPHAIALVLQQLVLGNALPPDKRALLTDWMARNTTGAKRIRAGFPADWKVIDKTGTGDYGRANDIAVVWSPTGVPYVVAVMSDRAGGGYDAEPREALLAEAATCVAGVLA,seq_7eb3653a5dd1b2fd,ampicillin +fold2_MD_idx003808,test,CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O,MTSKVPVFRLDDLKSGKVLTELAEAVTTKGIFYLTESGLVDDDHTSARETCVDFFKNGSEEEKRAVTLADRNARRGFSALEWESTAVVTETGKYSDYSTCYSMGIGGNLFPNRGFEDVWQDYFDRMYGAAKDVARAVLNSVGAPLAGEDIDDFVECDPLLRLRYFPEVPEDRVAEEEPLRMGPHYDLSTITLVHQTACANGFVSLQCEVDGEFVDLPTLPGAMVVFCGAVGTLATGGKVKAPKHRVKSPGRDQRVGSSRTSSVFFLRPKPDFSFNVQQSREWGFNVRIPSERTTFREWLGGNYVNMLRDKPAAAEAAVPAAAPVSTAAPIAT,seq_1f78e1d2576e1837,guaiacol +fold2_WT_idx003817,test,CC(C)[C@H](N)C(=O)O,MSLRGSLSRLLQTRVHSILKKSVHSVAVIGAPFSQGQKRKGVEHGPAAIREAGLMKRLSSLGCHLKDFGDLSFTPVPKDDLYNNLIVNPRSVGLANQELAEVVSRAVSDGYSCVTLGGDHSLAIGTISGHARHCPDLCVVWVDAHADINTPLTTSSGNLHGQPVSFLLRELQDKVPQLPGFSWIKPCISSASIVYIGLRDVDPPEHFILKNYDIQYFSMRDIDRLGIQKVMERTFDLLIGKRQRPIHLSFDIDAFDPTLAPATGTPVVGGLTYREGMYIAEEIHNTGLLSALDLVEVNPQLATSEEEAKTTANLAVDVIASSFGQTREGGHIVYDQLPTPSSPDESENQARVRI,seq_01555254e088d5b3,hercynine +fold2_MD_idx003825,test,CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O,MDTTVPTFSLAELQQGLHQDEFRRCLRDKGLFYLTDCGLTDTELKSAKDLVIDFFEHGSEAEKRAVTSPVPTMRRGFTGLESESTAQITNTGSYSDYSMCYSMGTADNLFPSGDFERIWTQYFDRQYTASRAVAREVLRATGTEPDGGVEAFLDCEPLLRFRYFPQVPEHRSAEEQPLRMAPHYDLSMVTLIQQTPCANGFVSLQAEVGGAFTDLPYRPDAVLVFCGAIATLVTGGQVKAPRHHVAAPRRDQIAGSSRTSSVFFLRPNADFTFSIPLARECGFDVSLDGETATFQDWIGGNYVNIRRTSKA,seq_84a8e8f2c7d87798,xanthine +fold2_WT_idx003842,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,MIIGNCLILKDFSSEPFWGAVEIENGTIKRVLQGEVKVDLDLSGKLVMPALFNTHTHAPMTLLRGVAEDLSFEEWLFSKVLPIEDRLTEKMAYYGTILAQMEMARHGIAGFVDMYFHEEWIAKAVRDFGMRALLTRGLVDSNGDDGGRLEENLKLYNEWNGFEGRIFVGFGPHSPYLCSEEYLKRVFDTAKSLNAPVTIHLYETSKEEYDLEDILNIGLKEVKTIAAHCVHLPERYFGVLKDIPFFVSHNPASNLKLGNGIAPVQRMIEHGMKVTLGTDGAASNNSLNLFFEMRLASLLQKAQNPRNLDVNTCLKMVTYDGAQAMGFKSGKIEEGWNADLVVIDLDLPEMFPVQNIKNHLVHAFSGEVFATMVAGKWIYFDGEYPTIDSEEVKRELARIEKELYSS,seq_4de8f4572eee671c,iodonitrotetrazolium +fold2_MD_idx003843,test,CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O,MDTTVPTFSLAELQQGLHQDEFRRCLRDKGLFYLTDCGLTDTELKSAKDLVIDFFEHGSEAEKRAVTSPVPTMRRGFTGLESESTAQITNTGSYSDYSMCYSMGTADNLFPSGDFERIWTQYFDRQYTASRAVAREVLRATGTEPDGGVEAFLDCEPLLRFRYFPQVPEHRSAEEQPLRMAPHYDLSMVTLIQQTPCANGFVSLQAEVGGAFTDLPYRPDAVLVFCGAIATLVTGGQVKAPRHHVAAPRRDQIAGSSRTSSVFFLRPNADFTFSVPLAREFGFDVSLDGETATFQDWIGGNYVNIRRTSKA,seq_59706a4593751930,hexacyanoferrate(iii) +fold2_MD_idx003846,test,CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O,MDTTVPTFSLAELQQGLHQDEFRRCLRDKGLFYLTDCGLTDTELKSAKDLVIDFFEHGSEAEKRAVTSPVPTMRRGFTGLESESTAQITNTGSYSDYSMCYSMGTADNLFPSGDFERIWTQYFDRQYTASRAVAREVLRATGTEPDGGVEAFLDCEPLLRFRYFPQVPEHRSAEEQPLRMAPHYDLSMVTLIQQTPCANGFVSLQAEVGGAFTDLPYRPDAVLVFCGAIATLVTGGQVKAPRHHVAAPRRDQIAGSSRTSSVFFLRPNADFTFSVPLAREYGFDVSLDGETATFQDWIGGNYVNMRRTSKA,seq_768813873e000e7b,acetaldehyde +fold2_MD_idx003848,test,CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O,MDTTVPTFSLAELQQGLHQDEFRRCLRDKGLFYLTDCGLTDTELKSAKDLVIDFFEHGSEAEKRAVTSPVPTMRRGFTGLESESTAQITNTGSYSDYSMCYSMGTADNLFPSGDFERIWTQYFDRQYTASRAVAREVLRATGTEPDGGVEAFLDCEPLLRFRYFPQVPEHRSAEEQPLRMAPHYDLSMVTLIQQTPCANGFVSLQAEVGGAFTDLPYRPDAVLVFCGAIATLVTGGQVKAPRHHVAAPRRDQIAGSSRTSSVFFLRPNADFTFSVPLARECGFDVSLDGETATFQDWIGGNYVMIRRTSKA,seq_3ae1ebba88aec03b,coenzyme a +fold2_WT_idx003849,test,[Mg+2],MDLSRIPAQPKAGLINVLIEIPAGSKNKYEFDKDMNCFALDRVLYSSVQYPYDYGFIPNTLADDGDPLDGMVIMDQPTFPGCVITARPIGMLEMIDGGDRDEKILCVPAKDPRYTYVKSINDLAGHRLDEIAEFFRSYKNLEKKVTEILGWKDVDAVLPLVEECVKNYK,seq_b9b4457d047d0786,coenzyme a +fold2_MD_idx003856,test,CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O,MDTTVPTFSLAELQQGLHQDEFRRCLRDKGLFYLTDCGLTDTELKSAKDLVIDFFEHGSEAEKRAVTSPVPTMRRGFTGLESESTAQITNTGSYSDYSMCYSMGTADNLFPSGDFERIWTQYFDRQYTASRAVAREVLRATGTEPDGGVEAFLDCEPLLRFRYFPQVPEHRSAEEQPLRMAPHYDLSVVTLIQQTPCANGFVSLQAEVGGAFTDLPYRPDAVLVFCGAIATLVTGGQVKAPRHHVAAPRRDQIAGSSRTSSVFFLRPNADFTFSVPLARECGFDVSLDGETATFQDWIGGNYVNIRRTSKA,seq_9899af3fea8df532,coenzyme a +fold2_WT_idx003862,test,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MPIVVTQAHIDRVGIAADLLDASPVSLQVLGRPTAINTVVIKTYIAAVMELASKQGGSLAGVDIRPSVLLKDTAIFTKPKAKSADVESDVDVLDTGIYSVPGLARKPVTHRWPSEGIYSGVTALMGATGSGKSITLNEKLRPDVLIRWGEVAEAYDELDTAVHISTLDEMLIVCIGLGALGFNVAVDSVRPLLFRLKGAASAGGIVAVFYSLLTDISNLFTQYDCSVVMVVNPMVDAEKIEYVFGQVMASTVGAILCADGNVSRTMFRTNKGRIFNGAAPLAADTHMPSMDRPTSMKALDHTSIASVAPLERGSVDTDDRNSAPRRGANFSL,seq_9731120db2430881,phosphate +fold2_MD_idx003864,test,O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O,MEVERVQDISSSSLLTEAIPLEFIRSEKEQPAITTFRGPTPAIPVVDLSDPDEESVRRAVVKASEEWGLFQVVNHGIPTELIRRLQDVGRKFFELPSSEKESVAKPEDSKDIEGYGTKLQKDPEGKKAWVDHLLHRIWPPSCVNYRFWPKNPPEYREVNEEYAVHVKKLSETLLGILSDGLGLKRDALKEGLGGEMAEYMMKINYYPPCPRPDLALGVPAHTDLSGITLLVPNEVPGLQVFKDDHWFDAEYIPSAVIVHIGDQILRLSNGRYKNVLHRTTVDKEKTRMSWPVFLEPPREKIVGPLPELTGDDNPPKFKPFAFKDYSYRKLNKLPLD,seq_31e49462a056b885,nadp+ +fold2_WT_idx003864,test,[Mg+2],MGKLFEEKTIKTEQIFSGRVVKLQVDDVELPNGQTSKREIVRHPGAVAVIAITNENKIVMVEQYRKPLEKSIVEIPAGKLEKGEDPRVTALRELEEETGYECEQMEWLISFATSPGFADEIIHLYVAKGLSKKENAAGLDEDEFVDLIELTLDEALQYIKEKRIYDSKTVIAVQYLQLQEALKHK,seq_4bcf8489ef0c3c44,nadp+ +fold2_MD_idx003868,test,CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,MKEVIAVKEITRFKTRTEEFSPYAWCKRMLENDPVSYHEGTDTWNVFKYEDVKRVLSDYKHFSSVRKRTTISVGTDSEEGSVPEKIQITESDPPDHRKRRSLLAAAFTPRSLQNWEPRIQEIADELIGQMDGGTEIDIVASLASPLPIIVMADLMGVPSKDRLLFKKWVDTLFLPFDREKQEEVDKLKQVAAKEYYQYLYPIVVQKRLNPADDIISDLLKSEVDGEMFTDDEVVRTTMLILGVGVETTSHLLANSFYSLLYDDKEVYQELHENLDLVPQAVEEMLRFRFNLIKLDRTVKEDNDLLGVELKEGDSVVVWMSAANMDEEMFEDPFTLNIHRPNNKKHLTFGNGPHFCLGAPLARLEAKIALTAFLKKFKHIEAVPSFQLEENLTDSWTKQTLTSLPLKASRM,seq_53f42e5a1c66b1c7,l-aspartate 4-semialdehyde +fold2_MD_idx003876,test,CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,MKEVIAVKEITRFKTRTEEFSPYAWCKRMLENDPVSYHEGTDTWNVFKYEDVKRVLSDYKHFSSVRKRTTISVGTDSEEGSVPEKIQITESDPPDHRKRRSLLAAAFTPRSLQNWEPRIQEIADELIGQMDGGTEIDIVASLASPLPIIVMADLIGVPSKDRLLLKKWVDTLFLPFDREKQEEVDKLKQVAAKEYYQYLYPIVVQKRLNPADDIISDLLKSEVDGEMFTDDEVVRTTMLILGAGVETTSHLLANSFYSLLYDDKEVYQELHENLDLVPQAVEEMLRFRFNLIKLDRTVKEDNDLLGVELKEGDSVVVWMSAANMDEEMFEDPFTLNIHRPNNKKHLTFGNGPHFCLGAPLARLEAKIALTAFLKKFKHIEAVPSFQLEENLTDSITGQTLTSLPLKASRM,seq_37bfb2ce01b6862d,nadh +fold2_WT_idx003887,test,O=P(O)(O)OP(=O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO,MIINNVKLVLENEVVSGSLEVQNGEIRAFAESQSRLPEAMDGEGGWLLPGLIELHTDNLDKFFTPRPKVDWPAHSAMSSHDALMVASGITTVLDAVAIGDVRDGGDRLENLEKMINAIEETQKRGVNRAEHRLHLRCELPHHTTLPLFEKLVQREPVTLVSLMDHSPGQRQFANREKYREYYQGKYSLTDAQMQQYEEEQLALAARWSQPNRESIAALCRARKIALASHDDATHAHVAESHQLGSVIAEFPTTFEAAEASRKHGMNVLMGAPNIVRGGSHSGNVAASELAQLGLLDILSSDYYPASLLDAAFRVADDQSNRFTLPQAVKLVTKNPAQALNLQDRGVIGEGKRADLVLAHRKDNHIHIDHVWRQGKRVF,seq_26dd0f9ab4067b46,nad+ +fold2_MD_idx003903,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MKIVLVLYDCGKHAADEEKLYGCTENKLGIANWLKDQGHELITTSDKEGETSELDKHIPDADIIITTPFHPAYITKERLDKAKNLKLVVVAGVGSDHIDLDYINQTGKKISVLEVTGSNVVSVAEHVVMTMLVLVRNFVPAHEQIINHDWEVAAIAKDAYDIEGKTIATIGAGRIGYRVLERLLPFNPKELLYYDYQALPKEAEEKVGARRVENIEELVAQADIVTVNAPLHAGTKGLINKELLSKFKKGAWLVNTARGAICVAEDVAAALESGQLRGYGGDVWFPQPAPKDHPWRDMRNKYGAGNAMTPHYSGTTLDAQTRYAEGTKNILESFFTGKFDYRPQDIILLNGEYVTKAYGKHDKK,seq_db0f2510990f6713,nad+ +fold2_WT_idx003906,test,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MERDGDQAGHGPRHGSAGNGRELESPAAASLLAPMDLGEEPLEKAERARPAKDPNTYKVLSLVLSVCVLTTILGCIFGLKPSCAKEVKSCKGRCFERTFSNCRCDAACVSLGNCCLDFQETCVEPTHIWTCNKFRCGEKRLSRFVCSCADDCKTHNDCCINYSSVCQDKKSWVEETCESIDTPECPAEFESPPTLLFSLDGFRAEYLHTWGGLLPVISKLKNCGTYTKNMRPMYPTKTFPNHYSIVTGLYPESHGIIDNKMYDPKMNASFSLKSKEKFNPLWYKGQPIWVTANHQEVKSGTYFWPGSDVEIDGILPDIYKVYNGSVPFEERILAVLEWLQLPSHERPHFYTLYLEEPDSSGHSHGPVSSEVIKALQKVDRLVGMLMDGLKDLGLDKCLNLILISDHGMEQGSCKKYVYLNKYLGDVNNVKVVYGPAARLRPTDVPETYYSFNYEALAKNLSCREPNQHFRPYLKPFLPKRLHFAKSDRIEPLTFYLDPQWQLALNPSERKYCGSGFHGSDNLFSNMQALFIGYGPAFKHGAEVDSFENIEVYNLMCDLLGLIPAPNNGSHGSLNHLLKKPIYNPSHPKEEGFLSQCPIKSTSNDLGCTCDPWIVPIKDFEKQLNLTTEDVDDIYHMTVPYGRPRILLKQHHVCLLQQQQFLTGYSLDLLMPLWASYTFLRNDQFSRDDFSNCLYQDLRIPLSPVHKCSYYKSNSKLSYGFLTPPRLNRVSNHIYSEALLTSNIVPMYQSFQVIWHYLHDTLLQRYAHERNGINVVSGPVFDFDYDGRYDSLEILKQNSRVIRSQEILIPTHFFIVLTSCKQLSETPLECSALESSAYILPHRPDNIESCTHGKRESSWVEELLTLHRARVTDVELITGLSFYQDRQESVSELLRLKTHLPIFSQED,seq_1c8cf6107c3170be,nad+ +fold2_MD_idx003913,test,O=C[O-],MKIVLVLYDAGKHAADEEKLYGCTENKLGIANWLKDQGHELITTSDKEGETSELDKHIPDADIIITTPFHPAYITKERLDKAKNLKLVVVAGVGSDHIDLDYINRTGKKISVLEVTGSNVVSVAEHVVMTMLVLVRNFVPAHEQIINHDWEVAAIAKDAYDIEGKTIATIGAGRIGYRVLERLLPFEPKELLYYDYQALPKEAEEKVGARRVENIEELVAQADIVTVNAPLHAGTKGLINKELLSKFKKGAWLVNTARGAICVAEDVAAALESGQLRGYGGDVWFPQPAPKDHPWRDMRNKYGAGNAMTPHYSGTTLDAQTRYAEGTKNILESFFTGKFDYRPQDIILLNGEYVTKAYGKHDKK,seq_cb2524c9809327a2,d-glyceraldehyde 3-phosphate +fold2_WT_idx003920,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSKIVKRKEKKANDELTSLAEKIRAKALENQKKLIEAEKEGGSESDSEEDATAEKKKVLKSKSKSTVSTQNENTNEDESFESFSELNLVPELIQACKNLNYSKPTPIQSKAIPPALEGHDIIGLAQTGSGKTAAFAIPILNRLWHDQEPYYACILAPTRELAQQIKETFDSLGSLMGVRSTCIVGGMNMMDQARDLMRKPHIIIATPGRLMDHLENTKGFSLRKLKFLVMDEADRLLDMEFGPVLDRILKIIPTQERTTYLFSATMTSKIDKLQRASLTNPVKCAVSNKYQTVDTLVQTLMVVPGGLKNTYLIYLLNEFIGKTMIIFTRTKANAERLSGLCNLLEFSATALHGDLNQNQRMGALDLFKAGKRSILVATDVAARGLDIPSVDIVVNYDIPVDSKSYIHRVGRTARAGRSGKSISLVSQYDLELILRIEEVLGKKLPKESVDKNIILTLRDSVDKANGEVVMEMNRRNKEKIARGKGRRGRMMTRENMDMGER,seq_8cd7ac51bc5993ce,"glycerate 1,3-bisphosphate" +fold2_MD_idx003921,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MNANDNVVIVGTGLAGVEVAFGLRASGWEGNIRLVGDATVIPHHLPPLSKAYLAGKATAESLYLRTPDAYAAQNIQLLGGTQVTAINRDRQQVILSDGRALDYDRLVLATGGRPRPLPVASGAVGKANNFRYLRTLEDAECIRRQLIADNRLVVIGGGYIGLEVAATAIKANMHVTLLDTAARVLERVTAPPVSAFYEHLHREAGVDIRTGTQVCGFEMSTDQQKVTAVLCEDGTRLPADLVIAGIGLIPNCELASAAGLQVDNGIVINEHMQTSDPLIMAVGDCARFHSQLYDRWVRIESVPNALEQAEKIAAILCGKVPRDEAAPWFWSDQYEIGLKMVGLSEGYDRIIVRGSLAQPDFSVFYLQGDRVLAVDTVNRPVEFNQSKQIITDRLPVEPNLLGDESVPLKEIIAAAKAELSSA,seq_5d79600d68df65e6,nadph +fold2_MD_idx003923,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MNANDNVVIVGTGLAGVEVAFGLRASGWEGNIRLVGDATVIPHHLPPLSKAYLAGKATAESLYLRTPDAYAAQNIQLLGGTQVTAINRDRQQVILSDGRALDYDRLVLATGGRPRPLPVASGAVGKANNFRYLRTLEDAECIRRQLIADNRLVVIGGGYIGLEVAATAIKANMHVTLLDTAARVLERVTAPPVSAFYEHLHREAGVDIRTGTQVCGFEMSTDQQKVTAVLCEDGTRLPADLVIAGIGLIPNCELASAAGLQVDNGIVINEHMQTSDPLIMAVGDCARFHSQLYDRWVRIESVPNALEQARKIAAILCGKVPRDEAAPWFWSDQYEIGLKMVGLSEGYDRIIVRGSLAQPDFSVFYLQGDRVLAVDTVNRPVEFNQSAQIITDRLPVEPNLLGDESVPLKEIIAAAKAELSSA,seq_5f0409af31a15a9b,nadph +fold2_WT_idx003924,test,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MWEGLWIATAVIAALVVIAALTLGLVLYRRRRISLSPRPERGVVDRSGGYTASSGITFSQTPTTQPAERIDTSGLPAVGDDATVPRDAPKRTIADVHLPEFEPEPQAPEVPEADAIAPPEGRLERLRGRLARSQNALGRGLLGLIGGGDLDEDSWQDVEDTLLVADLGPAATASVVSQLRSRLASGNVRTEADARAVLRDVLINELQPGMDRSIRALPHAGHPSVLLVVGVNGTGKTTTVGKLARVLVADGRRVVLGAADTFRAAAADQLQTWAARVGAAVVRGPEGADPASVAFDAVDKGIAAGADVVLIDTAGRLHTKVGLMDELDKVKRVVTRRASVDEVLLVLDATIGQNGLAQARVFAEVVDISGAVLTKLDGTAKGGIVFRVQQELGVPVKLVGLGEGPDDLAPFEPAAFVDALLG,seq_81ad8d9bc1e37139,nadph +fold2_MD_idx003930,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MADWVTGKVTKVQNWTDALFSLTVHAPVLPFTAGQFTKLGLEIDGERVQRAYSYVNSPDNPDLEFYLVTVPDGKLSPRLAALKPGDEVQVVSEAAGFFVLDEVPHCETLWMLATGTAIGPYLSILQLGKDLDRFKNLVLVHAARYAADLSYLPLMQELEKRYEGKLRIQTVVSAETAAGSLTGRIPALIESGELESTIGLPMNKETSHVMLCGNPQMVRDTQQLLKETRQMTKHLRRRPGHMTAEHYW,seq_43452607caba5cb3,butanal +fold2_WT_idx003932,test,ClCCCCl,MSEIGTGFPFDPHYVEVLGERMHYVDVGPRDGTPVLFLHGNPTSSYLWRNIIPHVAPSHRCIAPDLIGMGKSDKPDLDYFFDDHVRYLDAFIEALGLEEVVLVIHDWGSALGFHWAKRNPERVKGIACMEFIRPIPTWDEWPEFARETFQAFRTADVGRELIIDQNAFIEGALPKCVVRPLTEVEMDHYREPFLKPVDREPLWRFPNELPIAGEPANIVALVEAYMNWLHQSPVPKLLFWGTPGVLIPPAEAARLAESLPNCKTVDIGPGLHYLQEDNPDLIGSEIARWLPAL,seq_51c16d585667d4dd,nad+ +fold2_WT_idx003937,test,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccc(Cl)cc1,MYEAIGHRVEDGVAEITIKLPRHRNALSVKAMQEVTDALNRAEEDDSVGAVMITGAEDAFCAGFYLREIPLDKGVAGVRDHFRIGALWWHQMIHKIIRVKRPVLAAINGVAAGGGLGISLASDMAICADSAKFVCAWHTIGIGNDTATSYSLARIVGMRRAMELMLTNRTLYPEEAKDWGLVSRVYPKDDFREVAWKVARELAAAPTHLQVMAKERFHAGWMQPVEECTEFEIQNVIASVTHPHFMPCLTEFLDGHRADRPQVELPAGV,seq_e4638d0618dcdd05,alpha-ketovaline +fold2_WT_idx003943,test,N[C@@H](CC(=O)O)C(=O)O,MSSDSDRQCPVDGDIDQQEMIPSKKNAVLVDGVVLNGPTTDAKAGEKFVEEACRLIMEEVVLKATDVNEKVCEWRPPEQLKQLLDLEMRDSGEPPHKLLELCRDVIHYSVKTNHPRFFNQLYAGLDYYSLVARFMTEALNPSVYTYEVSPVFLLVEEAVLKKMIEFIGWKEGDGIFNPGGSVSNMYAMNLARYKYCPDIKEKGLSGSPRLILFTSAECHYSMKKAASFLGIGTENVCFVETDGRGKMIPEELEKQVWQARKEGAAPFLVCATSGTTVLGAFDPLDEIADICERHSLWLHVDASWGGSALMSRKHRKLLHGIHRADSVAWNPHKMLMAGIQCCALLVKDKSDLLKKCYSAKASYLFQQDKFYDVSYDTGDKSIQCSRRPDAFKFWMTWKALGTLGLEERVNRALALSRYLVDEIKKREGFKLLMEPEYANICFWYIPPSLREMEEGPEFWAKLNLVAPAIKERMMKKGSLMLGYQPHRGKVNFFRQVVISPQVSREDMDFLLDEIDLLGKDM,seq_dc533d42492d018b,glutaral +fold2_MD_idx003945,test,CC=O,MTKKIKCALIGPGNIGTDLLAKLQRSPVLEPIWMVGIDPESDGLKRAREMGIKTTADGVDGLIPHMQADGVQIVFDATSAYVHADNSRKVNALGALMIDLTPAAIGPFCVPTVNLKEHVGKGEMNVNMVTCGGQATIPMVAAVSRVQPVAYGEIVATVSSKSAGPGTRKNFDEFTRTTAGAVEKVGGAKKGKAIIILNPAEPPLIMRDTVHCLLESEPDQAKITESIHAMIKEVQKYVPGYKLVNGPVFDGLRVSVYLEVEGLGDYLPKYAGNLDIMTAAAARTAEMFAEEILAGQLTLQPVHA,seq_5568ab44b1e33532,"2,5-dioxopentanoate" +fold2_WT_idx003964,test,NCCCC[C@H](N)C(=O)O,MSIKVEDYFAPETFQRMKAFADKQETPFVVIDKQTIADAYDQLTDCFPFARIYYAVKANPATEITELLRDKGSNFDIASIYELDKVMKTGVGPERISYGNTIKKSKDIRYFYEKGVRLFATDSEADLRNIAKAAPGAKVYVRILTEGSTTADWPLSRKFGCQTDMAMDLLILARQLGLEPYGISFHVGSQQRDISVWDAAIAKVKVIFERLKEEDGIVLKMINMGGGFPANYITKTNDLETYAEEIIRFLKEDFGDDLPEIILEPGRSLIANAGILVSEVVLVARKSRTAVERWVYADVGKFSGLIETMDESIKFPIWTEKQGEMEEVVIAGPTCDSADIMYEHYKYGLPLNLASGDRLYWLSTGAYTTSYSAVEFNGFPPLKAFYL,seq_0d6b9216c37731e0,acetaldehyde +fold2_MD_idx003966,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MTIRVGINGFGRIGRNFFRAVLERSDDLEVVAVNDTTDNKTLSTLLKFDSIMGRLGQEVEYDDDSITVGGKRIAVYAERDPKNLDWAAHNVDIVIESTGFFTDANAAKAHIEAGAKKVIISAPASNEDATFVYGVNHESYDPENHNVISGASCTTNCLAPMAKVLNDKFGIENGLMTTVHAYTGDQRLHDAPHRDLRRARAAAVNIVPTSTGAAKAVALVLPELKGKLDGYALRVPVITGSATDLTFNTKSEVTVESINAAIKEAAVGEFGETLAYSEEPLVSTDIVHDSHGSIFDAGLTKVSGNTVKVVSWYDNEWGYTCQLLRLTELVASKL,seq_2be33e54696aa5f8,acetaldehyde +fold2_MD_idx003968,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MTIRVGINGFGRIGRNFFRAVLERSDDLEVVAVNGTKDNKTLSTLLKFDSIMGRLGQEVEYDDDSITVGGKRIAVYAERDPKNLDWAAHNVDIVIESTGFFTDANAAKAHIEAGAKKVIISAPASNEDATFVYGVNHESYDPENHNVISGASCTTNCLAPMAKVLNDKFGIENGLMTTVHAYTGDQRLHDASHRDLRRARAAAVNIVPTSTGAAKAVALVLPELKGKLDGYALRVPVITGSATDLTFNTKSEVTVESINAAIKEAAVGEFGETLAYSEEPLVSTDIVHDSHGSIFDAGLTKVSGNTVKVVSWYDNEWGYTCQLLRLTELVASKL,seq_a6cc9d3a4e9d072d,propanal +fold2_MD_idx003971,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MTIRVGINGFGRIGRNFFRAVLERSDDLEVVAVNGTTDNKTLSTLLKFDSIMGRLGQEVEYDDDSITVGGKRIAVYAERDPKNLDWAAHNVDIVIESTGFFTDANAAKAHIEAGAKKVIISAPASNEDATFVYGVNHESYDPENHNVISGASCTTNCLAPMAKVLNDKFGIENGLMTTVHAYTGDQRLHDASHRDLRRARAAAVNIVPTSTGAAKAVALVLPELKGKLDGYALRVPVITGSATDLTFNTKSEVTVESINAAIKEAAVGEFGETLAYSEEPLVSTDIVHDSHGSIFDAGLTKVSGNTVKVVSWYDNEWGYTCQLLRLTELVASKL,seq_d1ca92bd564cddc9,propanal +fold2_WT_idx003981,test,N[C@@H](Cc1ccccc1)C(=O)O,MSENLQLSAEEMRQLGYQAVDLIIDHMNHLKSKPVSETIDSDILRNKLTESIPENGSDPKELLHFLNRNVFNQITHVDHPHFLAFVPGPNNYVGVVADFLASGFNVFPTAWIAGAGAEQIELTTINWLKSMLGFPDSAEGLFVSGGSMANLTALTVARQAKLNNDIENAVVYFSDQTHFSVDRALKVLGFKHHQICRIETDEHLRISVSALKKQIKEDRTKGKKPFCVIANAGTTNCGAVDSLNELADLCNDEDVWLHADGSYGAPAILSEKGSAMLQGIHRADSLTLDPHKWLFQPYDVGCVLIRNSQYLSKTFRMMPEYIKDSETNVEGEINFGECGIELSRRFRALKVWLSFKVFGVAAFRQAIDHGIMLAEQVEAFLGKAKDWEVVTPAQLGIVTFRYIPSELASTDTINEINKKLVKEITHRGFAMLSTTELKEKVVIRLCSINPRTTTEEMLQIMMKIKALAEEVSISYPCVAE,seq_1c2904906609aae6,propanal +fold2_WT_idx003983,test,N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O,MNASEFRRRGKEMVDYMANYMEGIEGRQVYPDVEPGYLRPLIPAAAPQEPDTFEDIINDVEKIIMPGVTHWHSPYFFAYFPTASSYPAMLADMLCGAIGCIGFSWAASPACTELETVMMDWLGKMLELPKAFLNEKAGEGGGVIQGSASEATLVALLAARTKVIHRLQAASPELTQAAIMEKLVAYSSDQAHSSVERAGLIGGVKLKAIPSDGNFAMRASALQEALERDKAAGLIPFFMVATLGTTTCCSFDNLLEVGPICNKEDIWLHVDAAYAGSAFICPEFRHLLNGVEFADSFNFNPHKWLLVNFDCSAMWVKKRTDLTGAFRLDPTYLKHSHQDSGLITDYRHWQIPLGRRFRSLKMWFVFRMYGVKGLQAYIRKHVQLSHEFESLVRQDPRFEICVEVILGLVCFRLKGSNKVNEALLQRINSAKKIHLVPCHLRDKFVLRFAICSRTVESAHVQRAWEHIKELAADVLRAERE,seq_dcb080b60e8b2b99,nad+ +fold2_MD_idx003985,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MTMMTATQALSVNPATGQTLAAMPWANAQEIEHALSLAASGFKKWKMTSVAQRAQTLRDIGQALRAHAEEMAQCITREMGKPIKQARAEVTKSAALCDWYAEHGPAMLNPEPTLVENQQAVIEYRPLGVILAIMPWNFPLWQVLRGAVPILLAGNSYLLEHAPNVTGCAQMIARILAEAGTPAGVYGWVNANNEGVSQMINDPRIAAVTVTGSVRAGAAIGAQAGAALKKCVLELGGSDPFIVLNDADLELAVKAAVAGRYQNTGQVCAAAKRFIVEEGIAQAFTDRFVAAAAALKMGDPLVEENDLGPMARFDLRDELHQQVQASVAEGARLLLGGEKIAGEGNYYAATVLADVTPDMTAFRQELFGPVAAITVAKDAAHALALANDSEFGLSATIFTADDTLAAEMAARLECGGVFINGYSASDARVAFGGVKKSGFGRELSHFGLHEFCNVQTVWKNRV,seq_9a24bb59534c3548,nad+ +fold2_WT_idx003986,test,O=C=O,MFWLRGGAQSCRGGETEDRMQRGMWGVGLARRRLSTSLSALPAAARDFVEEAVRLCRPREVLLCDGSEEEGKELLRGLQDDGVLHPLPKYDNCWLARTDPRDVARVESKTVLVTPEQSDAVPPPPPSGGPPQLGNWMSPNAFQAAVQERFPGCMAGRPLYVIPFSMGPPTSPLAKLGVQVTDSPYVVLSMRIMTRVGPAVLQRLDDDFVRCLHSVGRPLPLTEPLVSSWPCDRSPVLVAHIPSERRIVSFGSGYGGNSLLGKKCFALRIASRMAQQQGWLAEHMLILGVTSPSGEKRYMAAAFPSACGKTNLAMMTPSLPGWRIHCVGDDIAWMKFDDEGRLRAINPERGFFGVAPGTSSRTNPNAMATIARNTIFTNVGLRSDGGVYWDGLDEPTEPGVTYTSWLGKPWKHGDPEPCAHPNSRFCAPADQCPIMDPRWDDPEGVPIDAIIFGGRRPRGVPLVVEAFGWRHGVFMGSAMRSEATAAAEHKGGRLMHDPFAMRPFFGYNAGRYLEHWLSTGLRSNARLPRLFHVNWFLRDNEGRFVWPGFGHNARVLAWIFGRIQGRDTARPTPIGWVPKEGDLDLGGLPGVDYSQLFPMEKGFWEEECRQLREYYGENFGADLPRDVMAELEGLEERVRKM,seq_87d1aad3340a0a7c,nad+ +fold2_WT_idx003992,test,O=C(COP(=O)(O)O)[C@H](O)[C@H](O)COP(=O)(O)O,MPKTQSAAGYKAGVKDYKLTYYTPDYTPKDTDLLAAFRFSPQPGVPADEAGAAIAAESSTGTWTTVWTDLLTDMDRYKGKCYHIEPVQGEENSYFAFIAYPLDLFEEGSVTNILTSIVGNVFGFKAIRSLRLEDIRFPVALVKTFQGPPHGIQVERDLLNKYGRPMLGCTIKPKLGLSAKNYGRAVYECLRGGLDFTKDDENINSQPFQRWRDRFLFVADAIHKSQAETGEIKGHYLNVTAPTCEEMMKRAEFAKELGMPIIMHDFLTAGFTANTTLAKWCRDNGVLLHIHRAMHAVIDRQRNHGIHFRVLAKCLRLSGGDHLHSGTVVGKLEGDKASTLGFVDLMREDHIEADRSRGVFFTQDWASMPGVLPVASGGIHVWHMPALVEIFGDDSVLQFGGGTLGHPWGNAPGATANRVALEACVQARNEGRDLYREGGDILREAGKWSPELAAALDLWKEIKFEFETMDKL,seq_3d0e2821edee6ef4,nad+ +fold2_MD_idx003998,test,O=CCCO,MANVTYTDTQLLIDGEWVDAASGKTIDVVNPATGKPIGRVAHAGIADLDRALAAAQSGFEAWRKVPAHERAATMRKAAALVRERADAIAQLMTQEQGKPLTEARVEVLSAADIIEWFADEGRRVYGRIVPPRNLGAQQTVVKEPVGPVAAFTPWNFPVNQVVRKLSAALATGCSFLVKAPEETPASPAALLRAFVDAGVPAGVIGLVYGDPAEISSYLIPHPVIRKVTFTGSTPVGKQLASLAGLHMKRATMELGGHAPVIVAEDADVALAVKAAGGAKFRNAGQVCISPTRFLVHNSIRDEFTRALVKHAEGLKVGNGLEEGTTLGALANPRRLTAMASVIDNARKVGASIETGGERIGSEGNFFAPTVIANVPLDADVFNNEPFGPVAAIRGFDKLEEAIAEANRLPFGLAGYAFTRSFANVHLLTQRLEVGMLWINQPPTTWPEMPFGGVKDSGYGSEGGPEALEPYLVTKSVTVMAV,seq_6b8387e04cbc0e9e,nad+ +fold2_MD_idx004003,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MANVTYTDTQLLIDGEWVDAASGKTIDVVNPATGKPIGRVAHAGIADLDRALAAAQSGFEAWRKVPAHERAATMRKAAALVRERADAIAQLMTQEQGKPLTEARVEVLSAADIIEWFADEGRRVYGRIVPPRNLGAQQTVVKEPVGPVAAFTPWNFPVNQVVRKLSAALATGCSFLVKAPEETPASPAALLRAFVDAGVPAGVIGLVYGDPAEISSYLIPHPVIRKVTFTGSTPVGKQLASLAGLHMKRATMELGGHAPVIVAEDADVALAVAAAGGAKFRNAGQVCISPTRFLVHNSIRDEFTRALVKHAEGLKVGNGLEEGTTLGALANPRQLTRMASVIDNARKVGASIETGGERIGSEGNFFAPTVIANVPLDADVFNNEPFGPVAAIRGFDKLEEAIAEANRLPFGLAGYAFTRSFANVHLLTQRLEVGMLWINQPPEAWPEMPFGGVKDSGYGSEGGPEALEPYLVTKSVTVMAV,seq_f56790002c4efb5f,nad+ +fold2_MD_idx004006,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MANVTYTDTQLLIDGEWVDAASGKTIDVVNPATGKPIGRVAHAGIADLDRALAAAQSGFEAWRKVPAHERAATMRKAAALVRERADAIAQLMTQEQGKPLTEARVEVLSSADIIEWFADEGRRVYGRIVPPRNLGAQQTVVKEPVGPVAAFTPWNFPVNQVVRKLSAALATGCSFLVKAPEETPASPAALLRAFVDAGVPAGVIGLVYGDPAEISSYLIPHPVIRKVTFTGSTPVGKQLASLAGLHMKRATMELGGHAPVIVAEDADVALAVAAAGGAKFRNAGQVCISPTRFLVHNSIRDEFTRALVKHAEGLKVGNGLEEGTTLGALANPRQLTRMASVIDNARKVGASIETGGERIGSEGNFFAPTVIANVPLDADVFNNEPFGPVAAIRGFDKLEEAIAEANRLPFGLAGYAFTRSFANVHLLTQRLEVGMLWINQPPTTWPEMPFGGVKDSGYGSEGGPEALEPYLVTKSVTVMAV,seq_12bf23224b43d229,nad+ +fold2_MD_idx004008,test,O=Cc1ccccc1,MNYLSPAKIDSLFSAQKAYFATRATADVGFRKQSLERLKEAVINNKEALYSALAEDLGKPKDVVDLAEIGAVLHEIDFALAHLDEWVAPVSVPSPDIIAPSECYVVQEPYGVTYIIGPFNYPVNLTLTPLIGAIIGGNTCIIKPSETTPETSAVIEKIIAEAFAPEYVAVIQGGRDENSHLLSLPFDFIFFTGSPNVGKVVMQAAAKHLTPVVLDLGGKCPLIVLPDADLDQTVNQLMFGKFINSGQTCIAPDYLYVHYSVKDALLERLVERVKTELPEINSTGKLVTERQVQRLVSLLEATQGQVLVGSQADVSKRALSATVVDGVEWNDPLMSEELFGPILPVLEFDSVRTAIDQVNKHHPKPLAVYVFGKDMDVAKGIINQIQSGDAQVNGVMLHAFSPYLPFGGIGASGMGEYHGHFSYLTFTHKKSVRIVP,seq_decfd60da1307c04,acetaldehyde +fold2_MD_idx004009,test,O=Cc1ccccc1,MNYLSPAKIDSLFSAQKAYFATRATADVGFRKQSLERLKEAVINNKEALYSALAEDLGKPKDVVDLAEIGAVLHEIDFALAHLDEWVAPVSVPSPDIIAPSECYVVQEPYGVTYIIGPFNYPVNLTLTPLIGAIIGGNTCIIKPSETTPETSAVIEKIIAEAFAPEYVAVIQGGRDENSHLLSLPFDFIFFTGSPNVGKVVMQAAAKHLTPVVLELGGKCPLIVLPDADLDQTVNQLMFGKFINSGQTCIAPDYLYVHYSVKDALLERLVERVKTELPEINSTGKLVTERQVQRLVSLLEATQGQVLVGSQADVSKRALSATVVDGVEWNDPLMSELLFGPILPVLEFDSVRTAIDQVNKHHPKPLAVYVFGKDMDVAKGIINQIQSGDAQVNGVMLHAFSPYLPFGGIGASGMGEYHGHFSYLTFTHKKSVRIVP,seq_21bc68e7ceb6e43b,nadh +fold2_WT_idx004010,test,[Mg+2],MSLNDDATFWRNARQHLVRYGGTFEPMIIERAKGSFVYDADGRAILDFTSGQMSAVLGHCHPEIVSVIGEYAGKLDHLFSGMLSRPVVDLATRLANITPPGLDRALLLSTGAESNEAAIRMAKLVTGKYEIVGFAQSWHGMTGAAASATYSAGRKGVGPAAVGSFAIPAPFTYRPRFERNGAYDYLAELDYAFDLIDRQSSGNLAAFIAEPILSSGGIIELPDGYMAALKRKCEARGMLLILDEAQTGVGRTGTMFACQRDGVTPDILTLSKTLGAGLPLAAIVTSAAIEERAHELGYLFYTTHVSDPLPAAVGLRVLDVVQRDGLVARANVMGDRLRRGLLDLMERFDCIGDVRGRGLLLGVEIVKDRRTKEPADGLGAKITRECMNLGLSMNIVQLPGMGGVFRIAPPLTVSEDEIDLGLSLLGQAIERAL,seq_65456bad78ce19e5,acetaldehyde +fold2_WT_idx004024,test,N#CC(O)c1ccccc1,MEKSMVFHVLLVLQLCVHLQSEVQSLATPSEHDFSYSKSVVNATDLPQEEVYDYIVVGGGTAGCPLAATLSLNYSVLVLERGSFPTSYPNVLTQDGFIYNLQQEDDGETPVQRVMSEDGIPTVRGRILGGTSIINAGVYARASISFFSQSGVEWDMDLVNATYEWIEDTIVYKPNAFAWQTVTQQAFLEAGVLPDNGFSLDHVLGTRITGSTFDNNGTRHAADELLNKGDLDNLRVAVHANVEKILISSTFESNLSARGVIFKDSNGTSHRAYVRNQGEVILSAGTMGTPQLLLLSGVGPESYLSSLGIPVVIDHPYVGHFLYDNPRNFINILPPNPVEGSIVTALGIRNNFWQCSISGGPLTVPPYSFFPSQSYPLPNSTFVHIPNKVPGPLSHGFLTLNSSNDVTVGPNVIFNYYSNATDLAHCVSGMKQFGDLLRTDAFEPYKTQDLPGVEGFTFLGVPFPNNQTYDALETFCNDSLASYWHYHGGCIVGKVVDGGLRVRGIDALRVVDSSTFPVTPASHPTGFYLMLGRYMGLQILQERSPWAGISSA,seq_8a1630fc3fac05f0,heptanal +fold2_MD_idx004027,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MAAKKVFGSAEASNLVTELRRSFDDGVTRGYEWRVTQLKKLMIICDNHEPEIVAALRDDLGKPELESSVYEVSLLRNSIKLALKQLKNWMAPEKAKTSLTTFPASAEIVSEPLGVVLVISAWNYPFLLSIDPVIGAISAGNAVVLKPSDLAPASSALLTKLLEQYLDPSAVRVVEGAVTETSALLEQKWDKIFYTGSSKVGRVIMAAAAKHLTPVVLELGGKSPVVVDSDTDLKVTVRRIIVGKWGCNNGQACVSPDYILTTKEYAPKLIDAMKLELEKFYGKNPIESKDMSRIVNSNHFDRLSKLLDEKEVSDKIVYGGEKDRENLKIAPTILLDVPLDSLIMSEEIFGPLLPILTLNNLEESFDVIRSRPKPLAAYLFTHNKKLKERFAATVSAGGIVVNDIAVHLALHTLPFGGVGESGMGAYHGKFSFDAFSHKKAVLYRSLFGDSAVRYPPYSRGKLRLLKALVDSNIFDLFKVLLGLA,seq_e8299247724d7c23,p-nitrophenyl acetate +fold2_MD_idx004033,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MAAKKVFGSAEASNLVTELRRSFDDGVTRGYEWRVTQLKKLMIICDNHEPEIVAALRDDLGKPELESSVYEVSLLRNSIKLALKQLKNWMAPEKAKTSLTTFPASAEIVSEPLGVVLVISAWNYPFLLSIDPVIGAISAGNAVVLKPSTLAPASSALLTKLLEQYLDPSAVRVVEGAVTETSALLEQKWDKIFYTGSSKGGRVIMAAAAKHLTPVVLELGGKSPVVVDSDTDLKVTVRRIIVGKWGCNNGQACVSPDYILTTKEYAPKLIDAMKLELEKFYGKNPIESKDMSRIVNSNHFDRLSKLLDEKEVSDKIVYGGEKDRENLKIAPTILLDVPLDSLIMSEEIFGPLLPILTLNNLEESFDVIRSRPKPLAAYLFTHNKKLKERFAATVSAGGIVVNDIAVHLALHTLPFGGVGESGMGAYHGKFSFDAFSHKKAVLYRSLFGDSAVRYPPYSRGKLRLLKALVDSNIFDLFKVLLGLA,seq_d8d9ae0a92bddcf0,nadp+ +fold2_MD_idx004036,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MATTNGAVENGQPDGKPPALPRPIRNLEVKFTKIFINNDWHESKSGRKFATYNPSTLEKICEVEEGDKPDVDKAVEAAQAAFQRGSPWRRLDALSRGQLLHQLADLVERDRAILATLETMDTGKPFLHAFFVDLEGCIKTFRYFAGWADKIQGRTIPTDDNVVCFTRHEPIGVCGAITPWNFPLLMLAWKLAPALCCGNTVVLKPAEQTPLTALYLASLIKEVGFPPGVVNIVPGFGPTVGAAISSHPQINKIAFTGSTEVGKLVREAASRSNLKRVTLELGGKNPCIVCADADLDLAVECAHQGVFFNQGQCCTAASRVFVEEQVYGEFVRRSVEFAKKRPVGDPFDAKTEQGPQIDQKQFDKILELIESGKKEGAKLECGGSAMEDRGLFIKPTVFSDVTDNMRIAKEEIFGPVQPILKFKNLEEVIKRANSTDYGLTAAVFTKNLDKALKLAAALESGTVWINCYNALYAQAPFGGFKMSGNGRELGEYALAEYTEVKTVTIKLEEKNP,seq_8968ff6c7e7b03ea,acetaldehyde +fold2_WT_idx004060,test,O=C([O-])C(=O)C[C@@H](O)[C@H](O)CO,MPEIITPIITPFTKDNRIDKEKLKIHAENLIRKGIDKLFVNGTTGLGPSLSPEEKLENLKAVYDVTNKIIFQVGGLNLDDAIRLAKLSKDFDIVGIASYAPYYYPRMSEKHLVKYFKTLCEVSPHPVYLYNYPTATGKDIDAKVAKEIGCFTGVKDTIENIIHTLDYKRLNPNMLVYSGSDMLIATVASTGLDGNVAAGSNYLPEVTVTIKKLAMERKIDEALKLQFLHDEVIEASRIFGSLSSNYVLTKYFQGYDLGYPRPPIFPLDDEEERQLIKKVEGIRAKLVELKILKE,seq_cf35f8e18e15b392,nad+ +fold2_WT_idx004070,test,N=C(O)CC[C@H](N)C(=O)O,MNREEFLRLAAVGYNRIPLACETLADFDTPLSIYLKLADQPNSYLLESVQGGEKWGRYSMIGLPSRTVMRVHGYHVSILHDGVEVESHDVEDPLAFVESFKDRYKVADIPGLPRFNGGLVGYFGYDCVRYVEKRLGVSPNPDPLGVPDILLMVSDAVVVFDNLAGKMHAIVLVDPAEEQAFEQGQARLQGLLETLRQPITPRRGLDLSGPQAAEPEFRSSYTREDYENAVGRIKEYILAGDCMQVVPSQRMSIDFKAAPIDLYRALRCFNPTPYMYFFNFGDFHVVGSSPEVLVRVEDNLVTVRPIAGTRPRGATEEADRALEDDLLSDDKEIAEHLMLIDLGRNDVGRVSSTGSVRLTEKMVIERYSNVMHIVSNVAGQLREGLTAMDALRAILPAGTLSGAPKIRAMEIIDELEPVKRGVYGGAVGYFAWNGNMDTAIAIRTAVINDGELHVQAGGGIVADSVPALEWEETINKRRAMFRAVALAEQTSAK,seq_225140b517be59fe,coenzyme a +fold2_MD_idx004071,test,C[N+](C)(C)CC=O,MAFPIPARQLFIDGEWREPIKKNRIPVINPSTEEIIGDIPAATAEDVEVAVVAARRAFRRNNWSATSGAHRATYLRAIAAKITEKKDHFVKLETIDSGKPFDEAVLDIDDVASCFEYFAGQAEALDGKQKAPVTLPMERFKSHVLRQPLGVVGLISPWNYPLLMATWKIAPALAAGCTAVLKPSELASVTCLEFGEVCNEVGLPPGVLNILTGLGPDAGAPLVSHPDVDKIAFTGSSATGSKVMASAAQLVKPVTLELGGKSPIVVFEDVDIDKVVEWTIFGCFWTNGQICSATSRLLVHESIAAEFVDKLVKWTKNIKISDPFEEGCRLGPVISKGQYDKIMKFISTAKSEGATILYGGSRPEHLKKGYYIEPTIVTDISTSMQIWKEEVFGPVLCVKTFSSEDEAIALANDTEYGLAAAVFSNDLERCERITKALEVGIVWVNCSQPCFVQAPWGGIKRSGFGRELGEWGIQNYLNIKQVTQDISDEPWGWYKSP,seq_0ac025cbbe555317,propanal +fold2_WT_idx004086,test,CC(O)CC(=O)C(=O)[O-],MSWDLSTAKPPVVVDTTLRDGSHAHRHQYTVEEARAIAQALDEAGVYAIEVSHGDGLGGSSLQYGFSRTDEMELIRAVRETVRRAKVAALLLPGIGTRKELKEAVEAGIQMVRIATQCTEADISEQHFGMAKEMGLEAVGFLMMSHMRPPEFLAEQARLMEGYGADVVYIVDSAGAMLPEDAYARVKALKEALSRAKVGFHAHNNLGLAIGNTLAALAAGADWVDATLRGYGAGAGNAPLEVLAAVLDKAGLNPGLDVFKLLDAAEYVMGPILHFQPYPDRDSVAIGYAGVYSTFLLHAKRIGKELGVDPLAILLELGRRQAVAGQEDWILRVALELKEKEAGALAD,seq_6c525b0b69a5f8d1,o2 +fold2_MD_idx004100,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MKQYQMYVGGEWIDASNGQTEPVVSPINEEVLAYIQDADASDAERVLAVATTAQKEWAKQPARQRAEVLRKFAQLIRDNKQYLAELLVKEQGKLLKVALGEVEATSTFIEYACDWARQMDGDIVKSDNANEQIMIHKIPRGVVVAITAWNFPLALAGRKIGPALVAGNSIVVKPTAETPLATLELGYLAEQAGIPAGVLNIVTGGGRTLGNELVGHRMTNMVSMTGSTPAGQSIIRASANNMAHVQLELGGKAPFIVMEDADLEQAAAAALHSRFDNCGQVCTCNERMYVHGAVYDEFMRIFMGKVEAIKVGDPMDPASDMGPKVNANELAHMEELVAEAVDEGATVLFGGKKLEGPEFEKGFWFEPTVLTNVTQDMTIVHEESFGPILPVIKFDSFDEVIEYANDSDYGLAAMICTQNMHYINRLLTELESGEIYVNRGHGEQHQGFHNGYKLSGTGGEDGKYGFEQYLEKKTFYINYN,seq_abe26d9df9d4c4be,butanal +fold2_WT_idx004101,test,O=C=O,MSTINGCLTSISPSRTQLKNTSTLRPTFIANSRVNPSSSVPPSLIRNQPVFAAPAPIITPTLKEDMAYEEAIAALKKLLSEKGELENEAASKVAQITSELADGGTPSASYPVQRIKEGFIKFKKEKYEKNPALYGELSKGQAPKFMVFACSDSRVCPSHVLDFQPGEAFMVRNIANMVPVFDKDKYAGVGAAIEYAVLHLKVENIVVIGHSACGGIKGLMSFPDAGPTTTDFIEDWVKICLPAKHKVLAEHGNATFAEQCTHCEKEAVNVSLGNLLTYPFVRDGLVKKTLALQGGYYDFVNGSFELWGLEYGLSPSQSV,seq_8639df5384b629b9,butanal +fold2_MD_idx004106,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MLPKLVITHRVHDEILQLLAPHCELMTNQTDSTLTREEILRRCRDAQAMMAFMPDRVDADFLQACPELRVVGCALKGFDNFDVDACTARGVWLTFVPDLLTVPTAELAIGLAVGLGRHLRAADAFVRSGEFQGWQPQFYGTGLDNATVGILGMGAIGLAMADRLQGWGATLQYHAAKALDTQTEQRLGLRQVACSELFASSDFILLALPLNADTQHLVNAELLALVRPGALLVNPCRGSVVDEAAVLAALERGQLGGYAADVFEMEDWARADRPRLIDPALLAHPNTLFTPHIGSAVRAVRLEIERCAAQNIIQVLAGARPINAANRLPKAEPAAC,seq_96153728b0bf54fb,nad+ +fold2_WT_idx004107,test,O=C1c2ccc(O)cc2OC(O)C1c1ccc(O)cc1,MAKEIVKELLPLIRVYKDGSVERLLSSENVAASPEDPQTGVSSKDIVIADNPYVSARIFLPKSHHTNNKLPIFLYFHGGAFCVESAFSFFVHRYLNILASEANIIAISVDFRLLPHHPIPAAYEDGWTTLKWIASHANNTNTTNPEPWLLNHADFTKVYVGGETSGANIAHNLLLRAGNESLPGDLKILGGLLCCPFFWGSKPIGSEAVEGHEQSLAMKVWNFACPDAPGGIDNPWINPCVPGAPSLATLACSKLLVTITGKDEFRDRDILYHHTVEQSGWQGELQLFDAGDEEHAFQLFKPETHLAKAMIKRLASFLV,seq_cbc7e8b0ddfb191a,nad+ +fold2_WT_idx004108,test,O=C1c2ccc(O)cc2OC(O)C1c1ccc(O)cc1,MASSTSTTTSKEIDRELPPLLRVYKDGTVERFLGSSFVPPSPEDPETGVSTKDIVISENPTISARVYLPKLNNTTEKLPILVYYHGGAFCLESAFSFLHQRYLNIVASKANVLVVSIEYRLAPEHPLPAAYEDGWYALKWVTSHSTNNNKPTNADPWLIKHGDFNRFYIGGDTSGANIAHNAALRVGAEALPGGLRIAGVLSAFPLFWGSKPVLSEPVEGHEKSSPMQVWNFVYPDAPGGIDNPLINPLAPGAPNLATLGCPKMLVFVAGKDDLRDRGIWYYEAVKESGWKGDVELAQYEGEEHCFQIYHPETENSKDLIGRIASFLV,seq_5b29455e975d9024,phosphonate +fold2_MD_idx004112,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MLPKLVITHRVHEEILQLLAPHCELITNQTDSTLTREEILRRCRDAQAMMAFMPDRVDADFLQACPELRVVGCALKGFDNFDVDACTARGVWLTFVPDLLTVPTAELAIGLAVGLGRHLRAADAFVRSGEFQGWQPQFYGTGLDNATVGILGMGAIGLAMADRLQGWGATLQYHAAKALDTQTEQRLGLRQVACSELFASSDFILLALPLNADTQHLVNAELLALVRPGALLVNPCRGSVVDEAAVLAALERGQLGGYAADVFEMEDWARADRPRLIDPALLAHPNTLFTPHIGSAVRAVRLEIERCAAQNIIQVLAGARPINAANRLPKANPAAD,seq_ce121c4eb30fce01,reduced glutathione +fold2_WT_idx004116,test,[Mn+2],MAVSKVYARSVYDSRGNPTVEVELTTEKGVFRSIVPSGASTGVHEALEMRDGDKSKWMGKGVLHAVKNVNDVIAPAFVKANIDVKDQKAVDDFLISLDGTANKSKLGANAILGVSLAASRAAAAEKNVPLYKHLADLSKSKTSPYVLPVPFLNVLNGGSHAGGALALQEFMIAPTGAKTFAEALRIGSEVYHNLKSLTKKRYGASAGNVGDEGGVAPNIQTAEEALDLIVDAIKAAGHDGKIKIGLDCASSEFFKDGKYDLDFKNPNSDKSKWLTGPQLADLYHSLMKRYPIVSIEDPFAEDDWEAWSHFFKTAGIQIVADDLTVTNPKRIATAIEKKAADALLLKVNQIGTLSESIKAAQDSFAAGWGVMVSHRSGETEDTFIADLVVGLRTGQIKTGAPARSERLAKLNQLLRIEEELGDNAVFAGENFHHGDKL,seq_46ec0af0ce0b89a7,reduced glutathione +fold2_WT_idx004121,test,C=C(OP(=O)(O)O)C(=O)O,MSIQKVHAREILDSRGNPTIEVEITTGKGMFRSCVPSGASTGVHEAVELRDGDKKRYGGKGVLKAVENVNTIIGPALLGKNVLNQAELDEMMIKLDGTNNKGKLGANAILGCSMSICRAAAAEKGLPLYKYLAELTGHKEMTMPVPCFNVINGGAHAGNALAMQEFMICPTGATNFHEALRMAAETYQCLKVVIKAKYGQDATNVGDEGGFAPNVSGAREALDLLVEAIAKAGYTGKIEIAMDCAASEFYNEETKKYDLGKKIPADKKDPSLVKDVDGLIAEYVDYGKHYPIASIEDPFAEDDWAAWNKFTVEHGNFQIVGDDLLVTNPARVQMAMDKNACNSVLIKVNQIGTLTETFKTIKMAQEKGWGVMASHRSGETEDTFIADLVVGLNCKQIKTGAPCRSERLCKYNQLMRIEEELGNIPYAGKNWRNSTA,seq_dcc2e30b8b078d99,thymine +fold2_WT_idx004124,test,O=C(O)[C@@H](CO)OP(=O)(O)O,MAVSKVYARSVYDSRGNPTVEVELTTEKGVFRSIVPSGASTGVHEALEMRDEDKSKWMGKGVMNAVNNVNNVIAAAFVKANLDVKDQKAVDDFLLSLDGTANKSKLGANAILGVSMAAARAAAAEKNVPLYQHLADLSKSKTSPYVLPVPFLNVLNGGSHAGGALALQEFMIAPTGAKTFAEAMRIGSEVYHNLKSLTKKRYGASAGNVGDEGGVAPNIQTAEEALDLIVDAIKAAGHDGKVKIGLDCASSEFFKDGKYDLDFKNPESDKSKWLTGVELADMYHSLMKRYPIVSIEDPFAEDDWEAWSHFFKTAGIQIVADDLTVTNPARIATAIEKKAADALLLKVNQIGTLSESIKAAQDSFAANWGVMVSHRSGETEDTFIADLVVGLRTGQIKTGAPARSERLAKLNQLLRIEEELGDKAVYAGENFHHGDKL,seq_8a90cb1774b14011,trans-oct-2-enoyl-coa +fold2_WT_idx004126,test,O=C(O)[C@@H](CO)OP(=O)(O)O,MSITKVHARTVYDSRGNPTVEVEITTENGLFRAIVPSGASTGIHEAVELRDGNKSEWMGKGVTKAVSNVNSIIGPALIKSDLCVTNQKGIDELMISLDGTSNKSRLGANAILGVSLCVARAAAAQKGITLYKYIAELADARQDPFVIPVPFFNVLNGGAHAGGSLAMQEFKIAPVGAQSFAEAMRMGSEVYHHLKILAKEQYGPSAGNVGDEGGVAPDIDTAEDALDMIVKAINICGYEGRVKVGIDSAPSVFYKDGKYDLNFKEPNSDPSHWLSPAQLAEYYHSLLKKYPIISLEDPYAEDDWSSWSAFLKTVNVQIIADDLTCTNKTRIARAIEEKCANTLLLKLNQIGTLTESIEAANQAFDAGWGVMISHRSGETEDPFIADLVVGLRCGQIKSGALSRSERLAKYNELLRIEEELGDDCIYAGHRFHDGNKL,seq_22f8273826621148,trans-hexadec-2-enoyl-coa +fold2_WT_idx004130,test,O=C(O)C1=CC(=O)[C@@H](O)[C@H](O)C1,MKYSLCTISFRHQLISFTDIVQFAYENGFEGIELWGTHAQNLYMQEYETTERELNCLKDKTLEITMISDYLDISLSADFEKTIEKCEQLAILANWFKTNKIRTFAGQKGSADFSQQERQEYVNRIRMICELFAQHNMYVLLETHPNTLTDTLPSTLELLGEVDHPNLKINLDFLHIWESGADPVDSFQQLRPWIQHYHFKNISSADYLHVFEPNNVYAAAGNRTGMVPLFEGIVNYDEIIQEVRDTDHFASLEWFGHNAKDILKAEMKVLTNRNLEVVTS,seq_d5cb4a8631ff41c7,l-dihydroorotate +fold2_WT_idx004132,test,N[C@@H](COP(=O)(O)O)C(=O)O,MRIVVNLKPEEIPKHWYNVLADLPFKLDPPLDPETKQPISPEKLSVIFPMSLIEQEVSEERFIEIPEPVLKEYAVYRPTPLIRATFLEEYLQTPARIYYKYEGVSPTGSHKPNTAIAQAYYNKIEGVKRLVTETGAGQWGSALSYAGAKFGLEVKVFMVKVSYQQKPMRKYMMNLFGGKVTPSPSEETNFGRKILSEDPDNPGSLGIAISEALEVAVSDPNTKYSLGSVLNHVLLHQTVIGLEIKKQLELIGEKPDILLGCHGGGSNFGGTILPFVPDKLSGRDIRFVACEPAACPSLTKGNYDYDFGDTAGLTPLLKMYTLGKDFIPPKIHAGGLRYHGSAPIIARLVKEGLVEAQAFDQDETFEAAKIFAKLEGIIPAPESAHAIAGAIREAKKAKEEGKERVIVFTLSGHGLLDLTAYV,seq_2e5314ad372c32a5,nadh +fold2_MD_idx004142,test,COc1cc(/C=C/C=O)ccc1O,MAGTEVTNRQILFKNFVVGWPQESDMEFVTTKKKLELREGQKDVIVRVLYLSCDPYQRGRMRNSTDSYIPPYTPGKPIEGYGLGKVILSSDPAFNEGDIVSGLMGWEDYSYGFRLVKIDDLALPISYYLGALGMAGFTAYVGFFRICEPKKGDTIYVSAASGAVGQMVGQFAKLFGCRVVGSAGSQQKVDLLTSKFGYDEAFNYKEEPDLDAALKRCCPDGIDIYFENVGGKMLDAVLVNMKVFGRIAVCGMVSQYNKEVQDPIYNLNYTVKRRLKIHGFLQSDHMDVQPEFFKNVIQWFKEGKLVYVEDIADGLEKGPAALIGLLAGKNVGKQSVKVADP,seq_c7f6d45b1ba0b422,nadp+ +fold2_WT_idx004142,test,c1ccc2[nH]ccc2c1,MKGYFGPYGGQYVPEILMPALEELEAAYEEIMKDESFWKEFNDLLRDYAGRPTPLYFARRLSEKYGARIYLKREDLLHTGAHKINNAIGQVLLAKKMGKTRIIAETGAGQHGVATATAAALFGMECVIYMGEEDTIRQKPNVERMKLLGAKVVPVKSGSRTLKDAINEALRDWITNLQTTYYVIGSVVGPHPYPIIVRNFQKVIGEETKKQILEKEGRLPDYIVACVGGGSNAAGIFYPFIDSGVKLIGVEAGGEGLETGKHAASLLKGKIGYLHGSKTFVLQDDWGQVQVTHSVSAGLDYSGVGPEHAYWRETGKVLYDAVTDEEALDAFIELSRLEGIIPALESSHALAYLKKINIKGKVVVVNLSGRGDKDLESVLNHPYVRERIR,seq_c4d220924695393e,nadp+ +fold2_WT_idx004144,test,N[C@@H](CO)C(=O)O,MKGYFGPYGGQYVPEILMPALEELEAAYEEIMKDESFWKEFNDLLRDYAGRPTPLYFARRLSEKYGARIYLKREDLLHTGAHKINNAIGQVLLAKKMGKTRIIAETGAGQHGVATATAAALFGMECVIYMGEEDTIRQKPNVERMKLLGAKVVPVKSGSRTLKDAINEALRDWITNLQTTYYVIGSVVGPHPYPIIVRNFQKVIGEETKKQILEKEGRLPDYIVACVGGGSNAAGIFYPFIDSGVKLIGVEAGGEGLETGKHAASLLKGKIGYLHGSKTFVLQDDWGQVQVTHSVSAGLDYSGVGPEHAYWRETGKVLYDAVTDEEALDAFIELSRLEGIIPALESSHALAYLKKINIKGKVVVVNLSGRGDKDLESVLNHPYVRERIR,seq_c4d220924695393e,benzene dihydrodiol +fold2_WT_idx004145,test,N[C@@H](CO)C(=O)O,MKGFIAYIPAGFPDLETTRKILIALNELGITGVEIGVPFSDPVADGPVIQLAHSVALRNGVTIKKILEMLSEISVDYDLYLMSYLNPIVNYPEGKEKLLDELKKLGVKGLIIPDLPLREVKNVDIAYPIVPFVAPNTKDEEIDLINSVQAPFVYYISRYGVTGEREDLPFADHIKRVKERIKLPLFVGFGISRHEQVKKVWEIADGVIVGSALVRIMEENPKDEIPRKVVEKVKELLGK,seq_fa47d53578bf1bfc,"trans-1,2-dihydrobenzene-1,2-diol" +fold2_WT_idx004147,test,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MPSETPQAEVGPTGCPHRSGPHSAKGSLEKGSPEDKEAKEPLWIRPDAPSRCTWQLGRPASESPHHHTAPAKSPKILPDILKKIGDTPMVRINKIGKKFGLKCELLAKCEFFNAGGSVKDRISLRMIEDAERDGTLKPGDTIIEPTSGNTGIGLALAAAVRGYRCIIVMPEKMSSEKVDVLRALGAEIVRTPTNARFDSPESHVGVAWRLKNEIPNSHILDQYRNASNPLAHYDTTADEILQQCDGKLDMLVASVGTGGTITGIARKLKEKCPGCRIIGVDPEGSILAEPEELNQTEQTTYEVEGIGYDFIPTVLDRTVVDKWFKSNDEEAFTFARMLIAQEGLLCGGSAGSTVAVAVKAAQELQEGQRCVVILPDSVRNYMTKFLSDRWMLQKGFLKEEDLTEKKPWWWHLRVQELGLSAPLTVLPTITCGHTIEILREKGFDQAPVVDEAGVILGMVTLGNMLSSLLAGKVQPSDQVGKVIYKQFKQIRLTDTLGRLSHILEMDHFALVVHEQIQYHSTGKSSQRQMVFGVVTAIDLLNFVAAQERDQK,seq_7fd7a8d1c3ce1e9a,"trans-1,2-dihydrobenzene-1,2-diol" +fold2_WT_idx004149,test,[Zn+2],MTDLIQRPRRLRKSPALRAMFEETTLSLNDLVLPIFVEEEIDDYKAVEAMPGVMRIPEKHLAREIERIANAGIRSVMTFGISHHTDETGSDAWREDGLVARMSRICKQTVPEMIVMSDTCFCEYTSHGHCGVLCEHGVDNDATLENLGKQAVVAAAAGADFIAPSAAMDGQVQAIRQALDAAGFKDTAIMSYSTKFASSFYGPFREAAGSALKGDRKSYQMNPMNRREAIRESLLDEAQGADCLMVKPAGAYLDIVRELRERTELPIGAYQVSGEYAMIKFAALAGAIDEEKVVLESLGSIKRAGADLIFSYFALDLAEKKILR,seq_a31a91b06b65959c,nadph +fold2_MD_idx004150,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MAILSSMFNPSPPQGFCKKNIIKILKSLSMQNVLIVGVGFMGGSFAKSLRRSGFKGKIYGYDINPESISKAVDLGIIDEGTTSIAKVEDFSPDFVMLSSPVRTFREIAKKLSYILSEDATVTDQGSVKGKLVYDLENILGKRFVGGHPIAGTEKSGVEYSLDNLYEGKKVILTPTKKTDKKRLKLVKRVWEDVGGVVEYMSPELHDYVFGVVSHLPHAVAFALVDTLIHMSTPEVDLFKYPGGGFKDFTQIAKSDPIMWRDIFLENKENVMKAIEGFEKSLNHLKELIVREAEEELVEYLKEVKIKRMEID,seq_d7596aa31a44df8a,dihydroxyacetone +fold2_MD_idx004168,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MAVKKIAIFGATGQTGLTTLAQAVQAGYEVTVLVRDSSRLPSEGPRPAHVVVGDVLQAADVDKTVAGQDAVIVLLGTRNDLSPTTVMSEGARNIVAAMKAHGVDKVVACTSAFLLWDPTKVPPRLQAVTDDAIRMHKVLRESGLKYVAVMPPHIGDQPLTGAYTVTLDGRGPSRVISKHDLGHFMLRCLTTDEYDGHSTYPSHQYQ,seq_1b8a34a95256427b,nadp+ +fold2_MD_idx004173,test,C=CC1=C(C)C(/C=c2\[nH]/c(=C\c3[nH]c(/C=C4\N=C(O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)=NC1=O,MSENFAVATPVRVGIVGTGYAAQRRAEVFRGDRRSQLVSFWGNSEANTAKFADTFGVRPQQSWQALINDPEIDLVLIATINQLHGAIAEAALQAGKHVVLEYPLALTYAMGKKLQQLAREKGKLLHVEHIELLGGVHQAIRQNLGKIGEVFYARYSTIMGQNPAPQRWTYHHQQFGFPLVAALARISRFTDLFGTVQQVDAQCRFWDQPNPEYFRACLATAYLQFNNGLKAEVIYGKGEVFHQNERIFTLHGDRGTLIFVGETGRLIQGQTETEITVGSRRGLFRQDTEAVLDYLTTGKPLYVDLEASLYALEVADLCAQACGYKVEN,seq_80b4a2bc4e626f8a,crotonoyl-coa +fold2_WT_idx004176,test,O=C(O)[C@H]1NCC[C@@H]1O,MKISRSLSTVEVHTGGEAFRIVTSGLPRLPGDTIVQRRAWLKENADEIRRALMFEPRGHADMYGGYLTEPVSPTADFGVIFLHNEGYSDHCGHGVIALSTAAVELGWVQRTVPETRVGIDAPCGFIEAFVQWDGEHAGPVRFVNVPSFIWRRDVSVDTPSFGTVTGDIAYGGAFYFYVDGAPFDLPVREAAVEKLIRFGAEVKAAANAKYPVVHPEIPEINHIYGTIIANAPRHPGSTQANCCVFADREVDRSPTGSGTGGRVAQLYQRGVLAAGDTLVNESIVGTVFKGRVLRETMVGDIPAVIPEVEGSAHICGFANWIVDERDPLTYGFLVR,seq_f512cedf88f7a72e,acryloyl-coa +fold2_WT_idx004182,test,N[C@@H](CC1(C(=O)O)C=CC(O)C=C1)C(=O)[O-],MAMHTVRLSPATQLHGGISSNLSPPNRKPNNSIVRYGCGSSKRFRIVTVLASLRENDANGRDNSVRAMEVKKIFEDSPLLPKPLSSNQLTESVSNGSRVRVAYQGVRGAYSESAAEKAYPNCEAVPCEEFDTAFEAVERWLVDRAVLPIENSLGGSIHRNYDLLLRHNLHIVGEVKLAVRHCLLANHGVNIEDLRRVLSHPQALAQCENTLTKLGLVREAVDDTAGAAKQIAFENLNDAAAVASEKAAKIYGLNIVAKDIQDDCDNVTRFLMLAREPIIPGTNRLFKTSIVFSLEEGPGVLFKALAVFALRQINLTKIESRPLRKHPLRASGGLKYFDYLFYVDFEASMADEVAQNALRHLEEFATFLRVLGSYPVDTTML,seq_695aa1f46817183a,ferricenium hexafluorophosphate +fold2_MD_idx004183,test,CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,MSWWWAGAIGAAKKRLEEDDAQPKHSSVALIVGVTGIIGNSLAEILPLADTPGGPWKVYGVARRTRPAWHEDNPINYVQCDISDPDDSQAKLSPLTDVTHVFYVTWANRSTEQENCEANSKMFRNVLDAVIPNCPNLKHISLQTGRKHYMGPFESVGKIESHDPPYTEDLPRLKYMNFYYDLEDIMLEEVEKKEGLTWSVHRPGMIFGFSPYSMMNLVGTLCVYAAICKHEGKVLRFTGCKAAWDGYSDCSDADLIAEHHIWAAVDPYAKNEAFNVSNGDVFKWKHFWKVLAEQFGVGCGEYEEGVDLKLQDLMKGKEPVWEEIVRENGLTPTKLKDVGIWWFGDVILGNECFLDSMNKSKEHGFLGFRNSKNAFISWIDKAKAYKIVP,seq_175ad8668e33c950,nadph +fold2_WT_idx004184,test,N[C@@H](CC1(C(=O)O)C=CC(O)C=C1)C(=O)[O-],MQAATSCDLKFRSTDPTSRNKCFSHAIPKRVAVTCGYRSESFSFPNGVSVSRSDWQSSCAILSSKVASVENTGGLADKIAAVNGHTNGSVNLGLVAVESTNGKLAPAQPLTITDLSPAPLHGSSLRVAYQGVPGAYSEAAAGKAYPNCDAIPCDQFDVAFQAVELWIADRAVLPVENSLGGSIHRNYDLLLRHRLHIVGEVQIPVHHCLLALPGVRTDCVSRVISHPQALAQTEHSLDVLTPHAAREAFHDTAAAAEYISANDLHDTAAVASARAAELYNLQILADGIQDDPGNVTRFLMLAREPIIPRTDRPFKTSIVFAAQEHKGTSVLFKVLSAFAFRDISLTKIESRPHHNRPLRVVGDGSFGTSKNFEYMFYVDFEASMAEPRAQNALAEVQEYTSFLRVLGSYPMDMTPWSMTSTEEA,seq_633e97e294bdf684,udp-n-acetyl-3-(1-carboxyvinyl)-d-glucosamine +fold2_WT_idx004196,test,CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O,MDSPTTQRPNMEIGRAFVNYHPSIWGEHFIAASPDVMRLDAHKGRGEELKEVVRNMFSTVNDPLLKMNLIDAIQRLGVAYHFEMEIDKALGQMYDDHINGKDDGFDLQTLALQFRLLRQQGYNVSSGVFAKFKDDEGNFSSILSKDTHGLLSLYEAAFLGTHGDDILDEAITFTTVHLKSTLPHVSAPLTKLVELALEIPLHRRMERLQTRFYISIYEEDRERNDVLLEFSKLEFLRLQSLHQRELRDISLWWKEMDLLAKLPFTRDRVLEGYFWTVGVYFEPHYSRARMIMTKMIAFATVMDDTYDVYGTLEELELLTATIERWNRGDMDQLPDYMKVIFIALLDGVDATEDDLTGEGKSYRIYYLKEAVKDLAKAYLAEARWVSSGYVPTSEEYMKVALISAVYPMLFVAFLIGMDEVVTKEVLEWAIHMPTMLRTCSIVARLMDDIPSNKLEQERKHVSSSVECYMKEHGTSYHESIQKLREMVASGWKDINKECLKPTPVPTAVINVILNFTRVLEIIYQHRDGYTDASVETKEHIASLFVDPIPL,seq_557d4ee80b12cd36,protoporphyrinogen ix +fold2_MD_idx004200,test,CCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MIVKPMVRNNICLNAHPQGCKKGVEDQIEYTKKRITAEVKAGAKAPKNVLVLGCSNGYGLASRITAAFGYGAATIGVSFEKAGSETKYGTPGWYNNLAFDEAAKREGLYSVTIDGDAFSDEIKAQVIEEAKKKGIKFDLIVYSLASPVRTDPDTGIMHKSVLKPFGKTFTGKTVDPFTGELKEISAEPANDEEAAATVKVMGGEDWERWIKQLSKEGLLEEGCITLAYSYIGPEATQALYRKGTIGKAKEHLEATAHRLNKENPSIRAFVSVNKGAATRASAVIPVIPLYLASLFKVMKEKGNHEGCIEQITRLYAERLYRKDGTIPVDEENRIRIDDWELEEDVQKAVSALMEKVTGENAESLTDLAGYRHDFLASNGFDVEGINYEAEVERFDRI,seq_fae861eaa11a2c71,fumarate +fold2_MD_idx004203,test,CC=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MIVKPMVRNNICLNAHPQGCKKGVEDQIEYTKKRITAEVKAGAKAPKNVLVLGCSNGYGLASRITAAFGYGAATIGVSFEKAGSETKYGTPGWYNNLAFDEAAKREGLYSVTIDGDAFSDEIKAQVIEEAKKKGIKFDLIVYSLASPVRTDPDTGIMHKSVLKPFGKTFTGKTVDPFTGELKEISAEPANDEEAAATVKVMGGEDWERWIKQLSKEGLLEEGCITLAYSYIGPEATQALYRKGTIGKAKEHLEATAHRLNKENPSIRAFVSVNKGAATRASAVIPVIPLYLASLFKVMKEKGNHEGCIEQITRLYAERLYRKDGTIPVDEENRIRIDDWELEEDVQKAVSALMEKVTGENAESLTDLAGYRHDFLASNGFDVEGINYEAEVERFDRI,seq_fae861eaa11a2c71,fumarate +fold2_WT_idx004209,test,O=C(O)C(=O)C[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MERIVVTLGERSYPITIASGLFNEPASFLPLKSGEQVMLVTNETLAPLYLDKVRGVLEQAGVNVDSVILPDGEQYKSLAVLDTVFTALLQKPHGRDTTLVALGGGVVGDLTGFAAASYQRGVRFIQVPTTLLSQVDSSVGGKTAVNHPLGKNMIGAFYQPASVVVDLDCLKTLPPRELASGLAEVIKYGIILDGAFFNWLEENLDALLRLDGPAMAYCIRRCCELKAEVVAADERETGLRALLNLGHTFGHAIEAEMGYGNWLHGEAVAAGMVMAARTSERLGQFSSAETQRIITLLKRAGLPVNGPREMSAQAYLPHMLRDKKVLAGEMRLILPLAIGKSEVRSGVSHELVLNAIADCQSA,seq_4c79d78396889e8b,l-dihydroorotate +fold2_MD_idx004209,test,CCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MIVKPMVRNNICLNAHPQGCKKGVEDQIEYTKKRITAEVKAGAKAPKNVLVLGCSNGYGLASRITAAFGYGAATIGVSFEKAGSETKYGTPGWYNNLAFDEAAKREGLYSVTIDGDAFSDEIKAQVIEEAKKKGIKFDLIVYSLASPVRTDPDTGIMHKSVLKPFGKTFTGKTVDPFTGELKEISAEPANDEEAAATVKVMGGEDWERWIKQLSKEGLLEEGCITLAYSYIGPEATQALYRKGTIGKAKEHLEATAHRLNKENPSIRAFVSVNKGLVTRASAVIPVIPLYLASLAKVMKEKGNHEGCIEQITRLYAERLYRKDGTIPVDEENRIRIDDWELEEDVQKAVSALMEKVTGENAESLTDLAGYRHDFLASNGFDVEGINYEAEVERFDRI,seq_17fda6e4daddbaed,l-dihydroorotate +fold2_WT_idx004216,test,N[C@@H](CO)C(=O)O,MHELIKYQFNTRRKKYGTGAALSLLNGNVGHEVLAFHKKLPNYAVTPLHNLAHLSQRLGLGSIHIKDESWRFGLNAFKGLGGSYAVGKYLADKLQCDINSLSFAALNTPEIKEKIKDCVFVTATDGNHGRGVAWAAEQLGLKAVVYMPKGSSLIRAENIRHHGAECTITDLNYDDAVRLAHRMAQTKGWVLLQDTAWTGYEEIPTWIMQGYMTLAVEAYEQLAETNSPLPTHLILQAGVGSFAGSVMGYFVEKMQENIPNIIVVEPHQANCLYQSAVMDDGQPHCVTGDMATIMAGLACGEPNIISWPIIRDNTSCFISADDCLAAKGMRISAAPRPGTDTPFISGESGAIGVGLLYELMNNMHYQDLANRLQLDASAHVLLISTEGDTSPDIYEDIVWNGRSA,seq_9cede1f302971edc,menadione +fold2_WT_idx004223,test,N[C@H](CO)C(=O)O,MQDTLLTLDTPAAVIDLDRMQRNIARMQQRMDAQGVRLRPHVKTSKSVPVAAAQRAAGASGITVSTLKEAEQFFAAGTTDILYAVSMAPHRLPQALQLRRRGCDLKLIVDSVAAAQAIAAFGREQGEAFEVWIEIDTDGHRSGVGADDTPLLLAIGRTLHDGGMRLGGVLTHAGSSYELDTPEALQALAERERAGCVQAAEALRAAGLPCPVVSVGSTPTALAASRLDGVTEVRAGVYVFFDLVMRNIGVCAAEDVALSVLATVIGHQADKGWAIVDAGWMAMSRDRGTARQKQDFGYGQVCDLQGRVMPGFVLTGANQEHGILARADGAAEADIATRFPLGTRLRILPNHACATGAQFPAYQALAADGSVQTWERLHGW,seq_3bd5baeeb1907225,fad +fold2_MD_idx004229,test,CC=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MQEILDAILSGDAASADYAALALPESYRAVTLHKGEERMFDGLASRDKDPRKSLHLDDVPLPELGPGEALVAVMASSVNYNTVWSSIFEPVSTFGFLERYGRLSPLTARHDLPYHVLGSDLAGVVLRTGAGVNAWKPGDEVVAHCLSVELESPDGHNDTMMDPEQRIWGFATNFGGLAQLALVKTNQLLPKPKHLTWEEAASPGLVNSTAYRQLVSRNGAGLKQGDNVLIWGASGGLGSYATQYALAGGATPICVVSSPRKADICRAMGAEAIIDRSAEGYRFWKDEHHQDPREWKRLGGKIREFTGGEDVDIVFEHPGRETFGASVYVTRKGGTIVTCASTSGYMHQYDNRYLWMSLKRIVGSHFANYREAFEANRLVAKGKIHPTLSKVYALEETGQAALDVHHNKHQGKVGVLCLAPREGLGVTDPELRSKHLTKINAFRNV,seq_35d8a7b857f40ef7,3-methylbutanoyl-coa +fold2_WT_idx004234,test,N[C@@H](Cc1ccccc1)C(=O)O,MASNGHVNGGENFELCKKSADPLNWEMAAESLRGSHLDEVKKMVSEFRKPMVKLGGESLTVAQVAAIAVRDKSANGVKVELSEEARAGVKASSDWVMDSMNKGTDSYGVTTGFGATSHRRTKNGGALQKELIRFLNAGVFGNGTETSHTLPHSATRAAMLVRINTLLQGYSGIRFEILEAITKLINSNITPCLPLRGTITASGDLVPLSYIAGLLTGRPNSKAVGPNGETLNAEEAFRVAGVNGGFFELQPKEGLALVNGTAVGSGMASMVLFDSNILAVMSEVLSAIFAEVMNGKPEFTDHLTHKLKHHPGQIEAAAIMEHILDGSSYVKAAQKLHEMDPLQKPKQDRYALRTSPQWLGPQIEVIRAATKMIEREINSVNDNPLIDVSRNKALHGGNFQGTPIGVSMDNARLALASIGKLMFAQFSELVNDYYNNGLPSNLTASRNPSLDYGFKGAEIAMASYCSELQFLANPVTNHVQSAEQHNQDVNSLGLISARKTAEAVDILKLMSSTYLVALCQAIDLRHLEENLKNAVKNTVSQVAKRTLTMGANGELHPARFCEKELLRIVDREYLFAYADDPCSCNYPLMQKLRQVLVDHAMNNGESEKNVNSSIFQKIGAFEDELKAVLPKEVESARAALESGNPAIPNRITECRSYPLYRFVRKELGTELLTGEKVRSPGEECDKVFTAMCNGQIIDPMLECLKSWNGAPLPIC,seq_9b58512182bd3b6c,glutaryl-coa +fold2_WT_idx004238,test,N[C@@H](Cc1ccccc1)C(=O)O,MAGNGAIVESDPLNWGAAAAELAGSHLDEVKRMVAQARQPVVKIEGSTLRVGQVAAVASAKDASGVAVELDEEARPRVKASSEWILDCIAHGGDIYGVTTGFGGTSHRRTKDGPALQVELLRHLNAGIFGTGSDGHTLPSEVTRAAMLVRINTLLQGYSGIRFEILEAITKLLNTGVSPCLPLRGTITASGDLVPLSYIAGLITGRPNAQAVTVDGRKVDAAEAFKIAGIEGGFFKLNPKEGLAIVNGTSVGSALAATVMYDANVLAVLSEVLSAVFCEVMNGKPEYTDHLTHKLKHHPGSIEAAAIMEHILDGSSFMKQAKKVNELDPLLKPKQDRYALRTSPQWLGPQIEVIRAATKSIEREVNSVNDNPVIDVHRGKALHGGNFQGTPIGVSMDNARLAIANIGKLMFAQFSELVNEFYNNGLTSNLAGSRNPSLDYGFKGTEIAMASYCSELQYLGNPITNHVQSADEHNQDVNSLGLVSARKTAEAIDILKLMSSTYIVALCQAVDLRHLEENIKASVKNTVTQVAKKVLTMNPSGELSSARFSEKELISAIDREAVFTYAEDAASASLPLMQKLRAVLVDHALSSGERGAGALRVLQDHQVRGGAPRGAAPGGGGRPRGVAEGTAPVANRIADSRSFPLYRFVREELGCVFLTGERLKSPGEECNKVFVGISQGKLVDPMLECLKEWDGKPLPINIK,seq_031ed1baaa8a3db2,octanoyl-coa +fold2_MD_idx004239,test,CC=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MTKDLYELGDAPPLGTAPKQMYASLIRQERYGRPVDAFRTEVVDVPPVGPGQVLVKVMAAGVNYNNVWAALGEPLDVIAARQKQGATEDFHIGGSDLSGIVWAVGDGVRLKPGAEVVVLACRWDESAQDIRLGADPVTSSTQRVWGYEENYGSFAQFAVVDEYMCHPKPQRLSWAAASCYMLTAATAYRQLFGWEPHTVRPGDPVLIWGGAGGLGSIAIQLVRHVGGIPVAVVSSEERGEFCMRLGAKGWIDRREFDHWGRLPDTTDEEAMKQWLDGARAFGRRFWEVLGERRAPRIVLEHSGADTIPTSIYMADNAGMVVICGGTTGYNGDVDLRFLWMRQKRLQGSHVASAREAREITRLIDQGAIDPCLSRTFGFEEIGLAHQLIHDNQHPSGNMAVLVNATE,seq_2ae8133ef4cc6dd4,ferricenium hexafluorophosphate +fold2_WT_idx004242,test,N=C(NCCC[C@H](N)C(=O)O)N[C@@H](CC(=O)O)C(=O)O,MASEGDKLMGGRFVGSTDPIMQMLSTSISTEQRLSEVDIQASIAYAKALEKAGILTKTELEKILSGLEKISEELSKGVIVVTQSDEDIQTANERRLKELIGDIAGKLHTGRSRNEQVVTDLKLFMKNSLSIISTHLLQLIKTLVERAAIEIDVILPGYTHLQKAQPIRWSQFLLSHAVALTRDSERLGEVKKRINVLPLGSGALAGNPLDIDREMLRSELEFASISLNSMDAISERDFVVEFLSVATLLLIHLSKMAEDLIIYSTSEFGFLTLSDAFSTGSSLMPQKKNPDSLELIRSKAGRVFGRLASILMVLKGLPSTYNKDLQEDKEAVIDVVDTLTAVLQVATGVISTLQISKENMEKALTPEMLATDLALYLVRKGMPFRQAHTASGKAVHLAETKGIAINNLTLEDLKSISPLFSSDVSQVFNFVNSVEQYTALGGTAKSSVTTQIEQLRELMKKQKEQA,seq_ec9412a2823928f5,o2 +fold2_MD_idx004243,test,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)/C=C/c1ccccc1,MTKDLYELGDAPPLGTAPKQMYASLIRQERYGRPVDAFRTEVVDVPPVGPGQVLVKVMAAGVNYNNVWAALGEPLDVIAARQKQGATEDFHIGGSDLSGIVWAVGDGVRLKPGAEVVVLACRWDESAQDIRLGADPVTSSTQRVWGYEENYGSFAQFAVVDEYMCHPKPQRLSWAAASCYMATAATAYRQLFGWEPHTVRPGDPVLIWGGAGGLGSIAIQLVRHVGGIPVAVVSSEERGEFCMRLGAKGWIDRREFDHWGRLPDTTDEEAMKQWLDGARAFGRRFWEVLGERRAPRIVLEHSGADTIPTSIYMADNAGMVVICGGTTGYNGDVDLRFLWMRQKRLQGSHGASAREAREITRLIDQGAIDPCLSRTFGFEEIGLAHQLIHDNQHPSGNMAVLVNATE,seq_ac4ce17a1f29c126,octanoyl-coa +fold2_WT_idx004244,test,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MVMWVFGYGSLVWNPGFHYDEKVLGFIKGYKRVFDLACIDHRGTPEHPARTCTLEKAEEAICWGTAFCVRGGPEKERLAMEYLERRECEYDLKTSVDFYKEDDPLKPAVTGVIVFTSTPDKVSNKYYLGPAPLEDMARQIATANGPCGNNRDYLFLLEKAMHDIGHEEDYVIELANEVRKVLAESSTKKVTPVKESRASRVANKSKNNVPTAHQILPHHPEAVATTI,seq_5f8c65a918369c9e,octanoyl-coa +fold2_WT_idx004252,test,N[C@@H](CS)C(=O)O,MQEKDASSQGFLPHFQHFATQAIHVGQDPEQWTSRAVVPPISLSTTFKQGAPGQHSGFEYSRSGNPTRNCLEKAVAALDGAKYCLAFASGLAATVTITHLLKAGDQIICMDDVYGGTNRYFRQVASEFGLKISFVDCSKIKLLEAAITPETKLVWIETPTNPTQKVIDIEGCAHIVHKHGDIILVVDNTFMSPYFQRPLALGADISMYSATKYMNGHSDVVMGLVSVNCESLHNRLRFLQNSLGAVPSPIDCYLCNRGLKTLHVRMEKHFKNGMAVAQFLESNPWVEKVIYPGLPSHPQHELVKRQCTGCTGMVTFYIKGTLQHAEIFLKNLKLFTLAESLGGFESLAELPAIMTHASVLKNDRDVLGISDTLIRLSVGLEDEEDLLEDLDQALKAAHPPSGSHS,seq_0f20ab9d891435fe,phenazine methosulfate +fold2_MD_idx004255,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPASNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL,seq_2417825376f72af1,decanoyl-coa +fold2_MD_idx004264,test,Cc1c2[nH]c(c1CCC(=O)O)Cc1[nH]c(c(CCC(=O)O)c1C)Cc1[nH]c(c(CCC(=O)O)c1C)Cc1[nH]c(c(C)c1CCC(=O)O)C2,MALQLGRLSSGPCWLVARGGCGGPRAWSQCGGGGLRAWSQRSAAGRVCRPPGPAGTEQSRGLGHGSTSRGGPWVGTGLAAALAGLVGLATAAFGHVQRAEMLPKTSGTRATSLGRPEEEEDELAHRCSSFMAPPVTDLGELRRRPGDMKTKMELLILETQAQVCQALAQVDGGANFSVDRWERKEGGGGISCVLQDGCVFEKAGVSISVVHGNLSEEAAKQMRSRGKVLKTKDGKLPFCAMGVSSVIHPKNPHAPTIHFNYRYFEVEEADGNKQWWFGGGCDLTPTYLNQEDAVHFHRTLKEACDQHGPDLYPKFKKWCDDYFFIAHRGERRGIGGIFFDDLDSPSKEEVFRFVQSCARAVVPSYIPLVKKHCDDSFTPQEKLWQQLRRGRYVEFNLLYDAGTKFGLFTPGSRIESILMSLPLTARWEYMHSPSENSKEAEILEVLRHPRDWVR,seq_da272e3aa73cb174,myristoyl-coa +fold2_MD_idx004276,test,C=Cc1c2[nH]c(c1C)Cc1[nH]c(c(CCC(=O)O)c1C)Cc1[nH]c(c(C)c1CCC(=O)O)Cc1[nH]c(c(C)c1C=C)C2,MGRTVVVLGGGISGLAASYHLSRAPCPPKVVLVESSERLGGWIRSVRGPNGAIFELGPRGIRPAGALGARTLLLVSELGLDSEVLPVRGDHPAAQNRFLYVGGALHALPTGLRGLLRPSPPFSKPLFWAGLRELTKPRGKEPDETVHSFAQRRLGPEVASLAMDSLCRGVFAGNSRELSIRSCFPSLFQAEQTHRSILLGLLLGAGRTPQPDSALIRQALAERWSQWSLRGGLEMLPQALETHLTSRGVSVLRGQPVCGLSLQAEGRWKVSLRDSSLEADHVISAIPASVLSELLPAEAAPLARALSAITAVSVAVVNLQYQGAHLPVQGTGHLVPSSEDPGVLGIVYDSVAFPEQDGSPPGLRVTVMLGGSWLQTLEASGCVLSQELFQQRAQEAAATQLGLKEMPSHCLVHLHKNCIPQYTLGHWQKLESARQFLTAHRLPLTLAGASYEGVAVNDCIESGRQAAVSVLGTEPNS,seq_23caea8c85703806,2-oxoglutarate +fold2_MD_idx004281,test,C=Cc1c2[nH]c(c1C)Cc1[nH]c(c(CCC(=O)O)c1C)Cc1[nH]c(c(C)c1CCC(=O)O)Cc1[nH]c(c(C)c1C=C)C2,MGRTVVVLGGGISALAASYHLSRAPCPPKVVLVESSERLGGWIRSVRGPNGAIFELGPRGIRPAGALGARTLLLVSELGLDSEVLPVRGDHPAAQNRFLYVGGALHALPTGLRGLLRPSPPFSKPLFWAGLRELTKPRGKEPDETVHSFAQRRLGPEVASLAMDSLCRGVFAGNSRELSIRSCFPSLFQAEQTHRSILLGLLLGAGRTPQPDSALIRQALAERWSQWSLRGGLEMLPQALETHLTSRGVSVLRGQPVCGLSLQAEGRWKVSLRDSSLEADHVISAIPASVLSELLPAEAAPLARALSAITAVSVAVVNLQYQGAHLPVQGFGHLVPSSEDPGVLGIVYDSVAFPEQDGSPPGLRVTVMLGGSWLQTLEASGCVLSQELFQQRAQEAAATQLGLKEMPSHCLVHLHKNCIPQYTLGHWQKLESARQFLTAHRLPLTLAGASYEGVAVNDCIESGRQAAVSVLGTEPNS,seq_f67d70bff28664ab,l-phenylalanine +fold2_MD_idx004285,test,C=Cc1c2[nH]c(c1C)Cc1[nH]c(c(CCC(=O)O)c1C)Cc1[nH]c(c(C)c1CCC(=O)O)Cc1[nH]c(c(C)c1C=C)C2,MGRTVVVLGGGISGLAASYHLSRAPCPPKVVLVESSERLGGWIRSVRGPNGAIFELGPRGIRPAGALGARTLLLVSELGLDSEVLPVRGDHPAAQNRFLYVGGALHALPTGLRGLLRPSPPFSKPLFWAGLRELTKPRGKEPDETVHSFAQRRLGPEVASLAMDSNCRGVFAGNSRELSIRSCFPSLFQAEQTHRSILLGLLLGAGRTPQPDSALIRQALAERWSQWSLRGGLEMLPQALETHLTSRGVSVLRGQPVCGLSLQAEGRWKVSLRDSSLEADHVISAIPASVLSELLPAEAAPLARALSAITAVSVAVVNLQYQGAHLPVQGFGHLVPSSEDPGVLGIVYDSVAFPEQDGSPPGLRVTVMLGGSWLQTLEASGCVLSQELFQQRAQEAAATQLGLKEMPSHCLVHLHKNCIPQYTLGHWQKLESARQFLTAHRLPLTLAGASYEGVAVNDCIESGRQAAVSVLGTEPNS,seq_1a07e4d68ee26920,nadh +fold2_WT_idx004294,test,C[C@H](N)C(O)=N[C@H](CCC(=O)O)C(=O)O,MKIIRIETSRIAVPLTKPFKTALRTVYTAESVIVRITYDSGAVGWGEAPPTLVITGDSMDSIESAIHHVLKPALLGKSLAGYEAILHDIQHLLTGNMSAKAAVEMALYDGWAQMCGLPLYQMLGGYRDTLETDYTVSVNSPEEMAADAENYLKQGFQTLKIKVGKDDIATDIARIQEIRKRVGSAVKLRLDANQGWRPKEAVTAIRKMEDAGLGIELVEQPVHKDDLAGLKKVTDATDTPIMADESVFTPRQAFEVLQTRSADLINIKLMKAGGISGAEKINAMAEACGVECMVGSMIETKLGITAAAHFAASKRNITRFDFDAPLMLKTDVFNGGITYSGSTISMPGKPGLGIIGAALLKGEKEQ,seq_d3d3909a14f5a33e,l-valine +fold2_MD_idx004298,test,O=C(O)C1CC([O-])=NC(O)=N1,AGRAATSSAKWAREFLFRRVSSNPLGATRNCSSVPGASSAPKVPHFSKRGRILTGATIGLAIAGGAYVSTADEATFCGWLFNATKVVNPFFALLDAEFAHKLAVSAAARGWVPREKRPDPAILGLEVWGRKFSNPIGLAAGFDKNAEATEGLLGMGFGFVEVGSVTPVPQEGNPKPRIFRLSQEGAIINRCGFNSEGIVVVAKRLGAQHGKRMLAETSATSSSPSDDVKPGGKSGPGILGVNLGKNKTSEDAAADYVQGVHNLSQYADYLVINVSSPNTAGLRMLQGRKQLKDLVKKVQAARDEMQWGDEGPPPLLVKIAPDLSRGELEDIAAVALALHLDGLIISNTTVSRPDAVSNNPVATETGGLSGKPLFALSTNMLRDMYTLTRGKIPLIGCGGVSSGEDAYKKIRAGATLVQLYTGFAYGGPALIPQIKEELVKCLERDGFKSIHEAIGADHR,seq_b7ff4c26a68b2d73,l-phenylalanine +fold2_MD_idx004299,test,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CCCC(=O)O,MALRGVSVRLLSRGPGLHVLRTWVSSAAQTEKGGRTQSQLAKSSRPEFDWQDPLVLEEQLTTDEILIRDTFRTYCQERLMPRILLANRNEVFHREIISEMGELGVLGPTIKGYGCAGVSSVAYGLLARELERVDSGYRSAMSVQSSLVMHPIYAYGSEEQRQKYLPQLAKGELLGCFGLTEPNSGSDPSSMETRAHYNSSNKSYTLNGTKTWITNSPMADLFVVWARCEDGCIRGFLLEKGMRGLSAPRIQGKFSLRASATGMIIMDGVEVPEENVLPGASSLGGPFGCLNNARYGIAWGVLGASEFCLHTARQYALDRMQFGVPLARNQLIQKKLADMLTEITLGLHACLQLGRLKDQDKAAPEMVSLLKRNNCGKALDIARQARDMLGGNGISDEYHMIRHAMNLEAVNTYEGTHDIHALILGRAITGIQAFTASK,seq_271d77ff10544239,l-tyrosine +fold2_MD_idx004305,test,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,MQDWTSECDVLVVGSGGGALTGAYTAAAQGLTTIVLEKTDRFGGTSAYSGASIWLPGTQVQERAGLPDSTENARTYLRALLGDAESERQDAYVETAPAVVALLEQNPNIEFEFRAFPDFYKAEGRMDTGRSINPLDLDPADIGDLAGKVRPELDQDRTGQDHAPGPMIGGRALIGRLLAAVQSTGKAELRTESVLTSLIVEDGRVVGAEVESGGETQRIKANRGVLMAAGGIEGNAEMREQAGTPGKAIWSMGPFGANTGDAISAGIAVGGATALLDQAWFCPGVEQPDGSAAFMVGVRGGLVVDSAGERYLNESLPYDQFGRAMDAHDDNGSAVPSFMIFDSREGGGLPAICIPNTAPAKHLEAGTWVGADTLEELAAKTGLPADALRSTVEKFNDAAKLGVDEEFHRGEDPYDAFFCPPNGGANAALTAIENGPFYAARIVLSDLGTKGGLVTDVNGRVLRADGSAIDGLYAAGNTSASLSGRFYPGPGVPLGTAMVFSYRAAQDMAK,seq_ce395c2e1b24d427,nad+ +fold2_WT_idx004310,test,N[C@H](CCC[C@H](N)C(=O)O)C(=O)O,MIFAKGHGTQNDFVLLPDVDAELVLTAARVAALCDRRKGLGADGVLRVTTAGAAQAVGVLDSLPEGVRVTDWYMDYRNADGSAAQMCGNGVRVFAHYLRASGLEVRDEFVVGSLAGPRPVTCHHVEAAYADVSVDMGKANRLGAGEAVVGGRRFHGLAVDVGNPHLACVDSQLTVDGLAALDVGAPVSFDGAQFPDGVNVEVLTAPVDGAVWMRVHERGVGETRSCGTGTVAAAVAALAAVGSPTGTLTVHVPGGEVVVTVTDATSFLRGPSVLVARGDLADDWWNAMG,seq_fa57606995cc1d56,nh3 +fold2_MD_idx004310,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MIIGVPKEIKNNENRVALTPGGVSQLISNGHRVLVETGAGLGSGFENEAYESAGAEIIADPKQVWDAEMVMKVKEPLPEEYVYFRKGLVLFTYLHLAAEPELAQALKDKGVTAIAYETVSEGRTLPLLTPMSEVAGRMAAQIGAQFLEKPKGGKGILLAGVPGVSRGKVTIIGGGVVGTNAAKMAVGLGADVTIIALNADRLRQLDDIFGHQIKTLISNPVNIADAVAEADLLICAVLIPGAKAPTLVTEEMVKQMKPGSVIVDVAIDQGGIVETVDHITTHDQPTYEKHGVVHYAVANMPGAVPRTSTIALTNVTVPYALQIANKGAVKALADNTALRAGLNTANGHVTYEAVARDLGYEYVPAEKALQDESSVAGA,seq_9049ca85e20a8323,nh3 +fold2_WT_idx004325,test,O=C(CO)[C@H](O)[C@H](O)COP(=O)(O)O,MSTLKIAPSILAADYANFASELARIEETDAEYVHIDIMDGQFVPNISFGADVVASMRKHSKLVFDCHLMVVDPERYVEAFAQAGADIMTIHTESTRHIHGALQKIKAAGMKAGVVINPGTPATALEPLLDLVDQVLIMTVNPGFGGQAFIPECLEKVATVAKWRDEKGLSFDIEVDGGVDNKTIRACYEAGANVFVAGSYLFKASDLVSQVQTLRTALNV,seq_f23fe9e2525ebca6,nadh +fold2_MD_idx004332,test,O=C(O)C(=O)Cc1ccccc1,MDKLRVAVVGYGNVGRYALEAVQAAPDMELVGVVRRKVLAATPPELTGVRVVTDISQLEGVQGALLCVPTRSVPEYAEAMLRRGIHTVDSYDIHGDLADLRRRLDPVAREHGAAAVISAGWDPGTDSIIRALLEFMAPKGITYTNFGPGMSMGHSVAVKAIPGVRDALSMTIPAGMGVHKFAVYVELEPGADFAEVERAIKTDPYFVRDETRVTQVESVSALMDVGHGVVMERKGVSGATHNQLFRFEMRINNPALTAQVMVAALRAAARQKPGCYTMIEIPVIDYLPGDREAWIRKLV,seq_5cbd2eec3dab0fc9,l-aspartate +fold2_MD_idx004334,test,CC(=O)C(=O)[O-],MDKLRVAVVGYGNVGRYALEAVQAAPDMELVGVVRRKVLAATPPELTGVRVVTDISQLEGVQGALLCVPTRSVPEYAEAMLRRGIHTVDSYDIHGDLADLRRRLDPVAREHGAAAVISAGWDPGTDSIIRALLEFMAPKGITYTNFGPGMSQGHSVAVKAIPGVRDALSMTIPAGMGVHKRAVYVELEPGADFAEVERAIKTDPYFVRDETRVTQVESVSALMDVGHGVVMERKGVSGATHNQLFRFEMRINNPALTAQVMVAALRAAARQKPGCYTMIEIPVIDYLPGDREAWIRKLV,seq_3d3f56961ad79571,d-aspartate +fold2_WT_idx004335,test,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O,MVGNILVTGGAGYIGSHTVLQLLLGGYNTVVIDNLDNSSLVSIQRVKDLAGDHGQNLTVHQVDLRDKPALEKVFSETKFDAVMHFAGLKAVGESVAKPLLYYNNNLIATITLLEVMAAHGCKKLVFSSSATVYGWPKEVPCTEESPLSGMSPYGRTKLFIEDICRDVQRGDPEWRIIMLRYFNPVGAHPSGRIGEDPCGTPNNLMPYVQQVVVGRLPNLKIYGTDYTTKDGTGVRDYIHVVDLADGHICALQKLDDTEIGCEVYNLGTGKGTTVLEMVDAFEKASGMKIPLVKVGRRPGDAETVYASTEKAERELNWKANFGIEEMCRDQWNWASNNPFGYGSSPNST,seq_09eb38a55862a568,d-glutamate +fold2_WT_idx004342,test,[Co+2],MLEDLKRQVLEANLALPKHNLVTLTWGNVSAVDRERGVFVIKPSGVDYSVMTADDMVVVSIETGEVVEGTKKPSSDTPTHRLLYQAFPSIGGIVHTHSRHATIWAQAGQSIPATGTTHADYFYGTIPCTRKMTDAEINGEYEWETGNVIVETFEKQGIDAAQMPGVLVHSHGPFAWGKNAEDAVHNAIVLEEVAYMGIFCRQLAPQLPDMQQTLLDKHYLRKHGAKAYYGQ,seq_4a20eb44c2f00ac2,d-aspartate +fold2_MD_idx004351,test,CC(=O)C(=O)[O-],MDKLRVAVVGYGNVGRYALEAVQAAPDMELVGVVRRKVLAATPPELTGVRVVTDISQLEGVQGALLCVPTRSVPEYAEAMLRRGIHTVDSYDIHGDLADLRRRLDPVAREHGAAAVISAGWDPGTDSIIRALLEFMAPKGITYTNWGPGMSQGHSVAVKAIPGVRDALSMTIPAGMGVHKRAVYVELEPGADFAEVERAIKTDPYFVRDETRVTQVESVSALMDVGHGVVMERKGVSGATHNQLFRFEMRINNPALTAQVMVAALRAAARQKPGCYTMIEIPVIDYLPGDREAWIRKLV,seq_d75c5511fbe2d32d,l-ornithine +fold2_MD_idx004353,test,N[C@H](CCC[C@H](N)C(=O)O)C(=O)O,MDKLRVAVVGYGNVGRYALEAVQAAPDMELVGVVRRKVLAATPPELTGVRVVTDISQLEGVQGALLCVPTKSVPEYAEAMLRRGIHTVDSYDIHGDLADLRRRLDPVAREHGAAAVISAGWDPGTDSIIRALLEFMAPKGITYTNFGPGMSMGHSVAVKAIPGVRDALSMTIPAGMGVHKRAVYVELEPGADFAEVERAIKTDPYFVRDETRVTQVESVSALMDVGHGVVMERKGVSGATHNQLFRFEMRINNPALTAQVMVAALRAAARQKPGCYTMIEIPVIDYLPGDREAWIRKLV,seq_71a9d58572669c4b,l-glutamine +fold2_MD_idx004354,test,N[C@H](CCC[C@H](N)C(=O)O)C(=O)O,MDKLRVAVVGYGNVGRYALEAVQAAPDMELVGVVRRKVLAATPPELTGVRVVTDISQLEGVQGALLCMPTRSVPEYAEAMLRRGIHTVDSYDIHGDLADLRRRLDPVAREHGAAAVISAGWDPGTDSIIRALLEFMAPKGITYTNFGPGMSMGHSVAVKAIPGVRDALSMTIPAGMGVHKRAVYVELEPGADFAEVERAIKTDPYFVRDETRVTQVESVSALMDVGHGVVMERKGVSGATHNQLFRFEMRINNPALTAQVMVAALRAAARQKPGCYTMIEIPVIDYLPGDREAWIRKLV,seq_e1e6212eb597b5b9,l-isoleucine +fold2_MD_idx004360,test,N[C@H](CCC[C@H](N)C(=O)O)C(=O)O,MDKLRVAVVGYGNVGRYALEAVQAAPDMELVGVVRRKVLAATPPELTGVRVVTDISQLEGVQGALLCVPTQSVPEYAEAMLRRGIHTVDSYDIHGDLADLRRRLDPVAREHGAAAVISAGWDPGTDSIIRALLEFMAPKGITYTNFGPGMSMGHSVAVKAIPGVRDALSMTIPAGMGVHKRAVYVELEPGADFAEVERAIKTDPYFVRDETRVTQVESVSALMDVGHGVVMERKGVSGATHNQLFRFEMRINNPALTAQVMVAALRAAARQKPGCYTMIEIPVIDYLPGDREAWIRKLV,seq_0af013fc37498dfb,l-leucine +fold2_MD_idx004362,test,N[C@H](CCC[C@H](N)C(=O)O)C(=O)O,MDKLRVAVVGYGNVGRYALEAVQAAPDMELVGVVRRKVLAATPPELTGVRVVTDISQLEGVQGALLCVPTISVPEYAEAMLRRGIHTVDSYDIHGDLADLRRRLDPVAREHGAAAVISAGWDPGTDSIIRALLEFMAPKGITYTNFGPGMSMGHSVAVKAIPGVRDALSMTIPAGMGVHKRAVYVELEPGADFAEVERAIKTDPYFVRDETRVTQVESVSALMDVGHGVVMERKGVSGATHNQLFRFEMRINNPALTAQVMVAALRAAARQKPGCYTMIEIPVIDYLPGDREAWIRKLV,seq_8ef11ffdcfc1a5e5,l-lysine +fold2_MD_idx004368,test,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MLLFETVREMGHEQVLFCHSKNPEIKAIIAIHDTTLGPAMGATRILPYINEEAALKDALRLSRGMTYKAACANIPAGGGKAVIIANPENKTDDLLRAYGRFVDSLNGRFITGQDVNITPDDVRTISQETKYVVGVSEKSGGPAPITSLGVFLGIKAAVESRWQSKRLDGMKVAVQGLGNVGKNLCRHLHEHDVQLFVSDVDPIKAEEVKRLFGATVVEPTEIYSLDVDIFAPCALGGILNSHTIPFLQASIIAGAANNQLENEQLHSQMLAKKGILYSPDYVINAGGLINVYNEMAGYDEEKAFKQVHNIYDTLLAIFEIAKEQGVTTNDAARRLAEDRINNSKRSKSKAIAA,seq_9d24be041176603a,"l-2,4-diaminobutanoate" +fold2_WT_idx004368,test,O=C(CO)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MYQDLIRNELNEAAETLANFLKDDANIHAIQRAAVLLADSFKAGGKVLSCGNGGSHCDAMHFAEELTGRYRENRPGYPAIAISDVSHISCVGNDFGFNDIFSRYVEAVGREGDVLLGISTSGNSANVIKAIAAAREKGMKVITLTGKDGGKMAGTADIEIRVPHFGYADRIQEIHIKVIHILIQLIEKEMVK,seq_7d866643578c3c3a,"l-2,4-diaminobutanoate" +fold2_WT_idx004371,test,OC1OC[C@H](O)[C@H](O)[C@H]1O,MLNTENYEFWFVTGSQSLYGEETLRSVEKDAKEIVEKLNASHQLPYPIVFKLVATTADNITKVMKEANYNDHVAGVITWMHTFSPAKNWIRGTKLLQKPLLHLATQFLNKIPYDTIDFDYMNLNQSAHGDREYAFINARLRKNNKIISGYWGDEDVQKAMAKWMDVAVAYNESFKIKVVTFADKMRNVAVTDGDKVEAQIKFGWTVDYWGVGDLVAEVNAVSEADIDAKYADLQKEYDFVEGQNTPEKFEHNVKYQIREYFGLKKFMDDRGYTAFTTNFEDLVGLEQLPGLAAQLLMAEGYGFAGEGDWKTAALDRLLKIMAHNEKTVFMEDYTLDLRQGHEAILGSHMLEVDPSIASDKPRVEVHPLDIGDKDDPARLVFTGMQGDAVDVTMADYGDEFKLMSYDVRGNKPEADTPHLPVAKQLWTPKQGLREGAVGWLTVGGGHHTVLSFAVDSEQLQDLSHLFDLTYVNIK,seq_abde3a259c8b8f42,l-histidine +fold2_WT_idx004375,test,OC1OC[C@@H](O)[C@H](O)[C@H]1O,RHAGSAHTF,seq_ccfa5ab1866111db,l-norleucine +fold2_WT_idx004385,test,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MAYFNDIAPIKYEGTKTKNMFAFRHYNPEEVVAGKTMEEQLHFALAFWHTITMDGSDPFGGATMERPWDLEGGSELDRAHRRVDAFFEIAEKLGVKYYCFHDIDIAPTGNSLKEFYANLDEITDHLLEKQKATGIKLLWNTANMFSNPRYMNGVSTSNRAEVFAYGAAQVKKGLELSKKLGGENYVFWGGREGYESLLNTDRGLEMDHMAKFFHLAIDYAKSINHLPIFLIEPKPKEPMTHQYDFDAATALAFLQKYDLDKYFKLNLETNHAWLVGHTFEHELNTARTFNALGSIDANQGNYLLGWDTDEFPTLVIDITLAMHQILLNGGLGKGGINFDAKVRRTSFKAEDLILAHIAGMDTYARALKGAAAIIEDKFLSDIVDERYTSYKNTEVGQSIENGTATFESLAAFALEHGDDIELDSNHLEYIKSVLNDYLV,seq_7a3a05713058edcd,l-leucine +fold2_MD_idx004386,test,CCC[C@H](N)C(=O)O,MRDVFEMMDRYGHEQVIFCRHPQTGLKAIIALHNTTAGPALGGCRMIPYASTDEALEDVLRLSKGMTYKCSLADVDFGGGKMVIIGDPKKDKSPELFRVIGRFVGGLNGRFYTGTDMGTNPEDMSIIYQESKSFAGLPKSYGGKGDTSIPTALGVFHGMRATARFLWGTDQLKGRVVAIQGVGKVGERLLQLLVEVGAYCKIADIDSVRCEQLKEKYGDKVQLVDVNRIHKESCDIFSPCAKGGVVNDDTIDEFRCLAIVGSANNQLVEDRHGALLQKRSICYAPDYLVNAGGLIQVADELEGFHEERVLAKTEAIYDMVLDIFHRAKNENITTCEAADRIVMERLKKLTDIRRILLEDPRNSARR,seq_119e4011f059affd,l-phenylalanine +fold2_WT_idx004386,test,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MTEEYWKGVDKIQYVGHQDKKSGLGFQYYNPEEEIMGKKMKDWLRFAVAYWHTFDQRLVDPFGDGTAQRPYDKYTDPMDLALAKVDAAFEFYQKLGVDYLCFHDRDLAPEGDTLRETNANLDKVVDKIVEYQKTSGMKVLWNTSNMFTNPRFVEGAATSPYADVFAYSAAQLKHSLEIGKRVGSENYVFWGGREGYESLWNTNMKQEQEHAAKIFHMAKDYANEIGFDAQMLLEPKPKEPTTHQYDFDAATTIAFMKEYDLDKDFKLNLEGNHANLAGHTYQHEIRVAREAGLLGSLDANQGDKLIGWDIDEYPSNLYETTAAMYEVVENGSIGPRGGLNFDAKPRRSAFAPEDLFLGHIVGMDSFAAGLRVAAAMKQDGFLDNLKADRYSSYKSGVGADIESGKADLKSLEAYAIDKPQSELIAATHSDHLEEIKDTINHYIIDTLSK,seq_52f24b74cc644caf,l-phenylalanine +fold2_MD_idx004391,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MTVDEQVSNYYDMLLKRNAGEPEFHQAVAEVLESLKIVLEKDPHYADYGLIQRLCEPERQLIFRVPWVDDQGQVHVNRGFRVQFNSALGPYKGGLRFHPSVNLGIVKFLGFEQIFKNSLTGLPIGGGKGGSDFDPKGKSDLEIMRFCQSFMTELHRHIGEYRDVPAGDIGVGGREIGYLFGHYRRMANQHESGVLTGKGLTWGGSLVRTEATGYGCVYFVSEMIKAKGESISGQKIIVSGSGNVATYAIEKAQELGATVIGFSDSSGWVHTPNGVDVAKLREIKEVRRAAVSVYADEVDGATYHTDGSIWDLKCDIALPCATQNELNGENAKTLADNGCRFVAEGANMPSTPEAVEVFRERDIRFGPGKAANAGGVATSALEMQQNASRDSWSFEYTDERLQVIMKNIFKTCAETAAEYGHENDYVVGANIAGFKKVADAMLAQGVI,seq_1a75b2087862da7d,l-lysine +fold2_WT_idx004392,test,OCC1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O,MAYFPNVSKITYSGKQLKSGLSFNHYNPKELVGGKTMEEQLRFSVAFWHTFTESGTDPFGAGSKIRPWDRFTGMDLAKARVEAAFEFFEKLGNPYFCFHDRDIAPEGDTLRETNKNLDVIVAMIKDYMKTSKVKLLWNTANMFTNPRFVHGAASSCNADVFAYAAAQVKKGLEVGKELGAENYVFWGGREGYETLLNTDLKLEQDNLARFFHMAVDYAKEIGFDAQFLLEPKPKEPTKHQYDFDAATTIAFLKTYDLDQHFKLNLEANHATLAGHTFEHEIRVARTHGLLGSLDANQGDPLLGWDTDEFPTDLYSTTLAMYEVLKNGGLGRGGLNFDAKTRRASFTDEDLFYAHIAGMDSFALGLKVANRLIEDRVFDAFIEERYSSYKEGIGADIVSGKADFKSLENYILDKKEIINQSGRLEQLKNTLNHYIVQEAYQSVNA,seq_2e48db24e9b69f96,l-leucine +fold2_WT_idx004393,test,O[C@@H]1[C@@H](O)[C@@H](O)OC[C@H]1O,GVTFHDDDLIPF,seq_b555a876b7581073,l-isoleucine +fold2_MD_idx004404,test,CC(C)CC(=O)C(=O)O,MTLEIFEYLEKYDYEQVVFCQDKESGLKAIIAIHDTTLGPALGGMRMWTYDSEEAAIEDALRLAKGMTYKNAAAGLNLGGAKTVIIGDPRKDKSEAMFRALGRYIQGLNGRYITAEDVGTTVDDMDIIHEETDFVTGISPSFGSSGNPSPVTAYGVYRGMKAAAKEAFGTDNLEGKVIAVQGVGNVAYHLCKHLHAEGAKLIVTDINKEAVQRAVEEFGASAVEPNEIYGVECDIYAPCALGATVNDETIPQLKAKVIAGSANNQLKEDRHGDIIHEMGIVYAPDYVINAGGVINVADELYGYNRERALKRVESIYDTIAKVIEISKRDGIATYVAADRLAEERIASLKNSRSTYLRNGHDIISRR,seq_ade443c96d7b6c40,d-alanine +fold2_WT_idx004410,test,O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MKKIAFGCDHVGFILKHEIVAHLVERGVEVIDKGTWSSERTDYPHYASQVALAVAGGEVDGGILICGTGVGISIAANKFAGIRAVVCSEPYSAQLSRQHNDTNVLAFGSRVVGLELAKMIVDAWLGAQYEGGRHQQRVEAITAIEQRRN,seq_f178ed02e4c550ef,d-alanine +fold2_WT_idx004426,test,O=C([O-])/C=C\C=C(\[O-])C(=O)O,MPIAQIHILEGRSDEQKETLIREVSEAISRSLDAPLTSVRVIITEMAKGHFGIGGELASKVRR,seq_29d538850b1697ff,o2 +fold2_MD_idx004427,test,CC[C@H](C)[C@H](N)C(=O)O,MELFKYMETYDYEQVLFCQDKESGLKAIIAIHDTTLGPALGGTRMWMYNSEEEALEDALRLARGMTYKNAAAGLNLGGGKTVIIGDPRKDKNEAMFRAFGRFIQGLNGRYITAEDVGTTVADMDIIYQETDYVTGISPEFGSSGNPSPATAYGVYRGMKAAAKEAFGSDSLEGKVVAVQGVGNVAYHLCRHLHEEGAKLIVTDINKEVVARAVEEFGAKAVDPNDIYGVECDIFAPCALGGIINDQTIPQLKAKVIAGSADNQLKEPRHGDIIHEMGIVYAPDYVINAGGLINVADELYGYNRERAMKKIEQIYDNIEKVFAIAKRDNIPTYVAADRMAEERIETMRKARSPFLQNGHHILSRRRAR,seq_17af1c8539bb6cf8,o2 +fold2_WT_idx004427,test,C=C/C=C(/O)C(=O)O,MPFAQIYLLEGRTEDQKRAVIEKVTAALVEALDAPQANVRVWIHDMPKENWGIAGKSAKDLGR,seq_4674401008910fd1,o2 +fold2_MD_idx004430,test,CC(C)CC(=O)C(=O)O,MELFKYMETYDYEQVLFCQDKESGLKAIIAIHDTTLGPALGGTRMWMYNSEEEALEDALRLARGMTYKNAAAGLNLGGGKTVIIGDPRKDKNEAMFRAFGRFIQGLNGRYITAEDVGTTVADMDIIYQETDYVTGISPEFGSSGNPSPATAYGVYRGMKAAAKEAFGSDSLEGKVVAVQGVGNVAYHLCRHLHEEGAKLIVTDINKEVVARAVEEFGAKAVDPNDIYGVECDIFAPCALGGIINDQTIPQLKAKVIAGSADNQLKEPRHGDIIHEMGIVYAPDYVINAGGLINVADELYGYNRERAMKKIEQIYDNIEKVFAIAKRDNIPTYVAADRMAEERIETMRKARSPFLQNGHHILSRRRAR,seq_17af1c8539bb6cf8,d-alanine +fold2_MD_idx004436,test,N[C@H](CC(=O)O)C(=O)O,MPPSDPIIVLGAGVIGLTTAVRLLEAHLGANVHILADHWPSDALDAQYASTIAGAHHLSFADDGDARQRRWDMRTFDVLYDEWKAVGERTGLMALTQTEMWEGATSHLAVYEGNPDFRVLDPRTAPCSNITHMVSFTSLTIAPTVYLAALEARVRDLGAKLHRAHVPSLGALRTDPALLALYTRPPAAVFVCAGLGARHLVPAPEAAALFPTRGQVVVVRAPWMRAGFTRQVGSLGGGEGGTETYIIPRCNGEVVLGGTMEQGDWTPYPRDETVTDILTRALQICPDIAPPYARSWPKDDQVAALRSIVVRDAVGFRPSRAGGARVALASAAGMRVVYNYGHGGAGWQSCWGCAEDAVALWAGGAGGARL,seq_c17fc22ba2ef6287,d-methionine +fold2_WT_idx004446,test,O=C([O-])COP(=O)([O-])[O-],MAAYRLVLVRHGESAWNLENRFCGWYDADLSPAGQQEARRGGEALRDAGYEFDICFTSVQKRAIRTLWNVLDAIDQMWLPVVRTWRLNERHYGALTGLNKAETAAKHGEAQVKIWRRSFDIPPPPMQSDHPFFSTISKDRRYADLTEDQLPTCESLKDTIARALPFWNEEIVPQIKEGKRVLIAAHGNSLRGIVKHLEGMSEEAIMELNLPTGIPIVYELDKNLKPIKPMQFLGDEETVRKAMEAVAAQGKVKK,seq_49e281310e774810,d-alanine +fold2_MD_idx004459,test,CC1CCc2ccccc2N1,MCRSRQAARSKREESALTHLNTYESVTPDPDVDVIIIGAGISGSAAAKALHDQGASVLVVEANDRIGGRTWTEQEGAPGGPIDYGGMFIGETHTHLIELGTSLGLEMTPSGKPGDDTYIVAGNVLRAPDDQLDPNLPFVPEFLSSLKALDELADSVGWDQPWASPNAAALDSKTVATWLAETIESEEVRRLHTVIVNTTLGADPYEVSLLYWAYYVSECEGIQSLMGTRDGAQWAWWFGGAAQVSWRIADAIGRDKFLLEWPVDRIEHDESGVTLFSGQRSLRARHIVIAMSPLAANQIRFEPALPTSRAQLQARAPMGRYYKVQARYPSSFWVEQGYSGALLDTEDVGVFLLDGTKPTDTLATLIGFIGGSNYDRWAAHTPQERERAFLDLLVKAFGPQAADPSYFHETDWTQQEWAKGGPVTYMPPGVLANFGAALRDPVGKVHFAGTEASFQWSGYMEGGVRAGQKAAAAIAEELERTANKGALV,seq_6a487d1580b0cdf4,fad +fold2_WT_idx004462,test,O=P([O-])([O-])OC[C@H]1O[C@H](OP(=O)([O-])[O-])[C@@H](O)[C@@H](O)[C@@H]1O,MAVTAQAARRKERVLCLFDVDGTLTPARQKIDPEVAAFLQKLRSRVQIGVVGGSDYCKIAEQLGDGDEVIEKFDYVFAENGTVQYKHGRLLSKQTIQNHLGEELLQDLINFCLSYMALLRLPKKRGTFIEFRNGMLNISPIGRSCTLEERIEFSELDKKEKIREKFVEALKTEFAGKGLRFSRGGMISFDVFPEGWDKRYCLDSLDQDSFDTIHFFGNETSPGGNDFEIFADPRTVGHSVVSPQDTVQRCREIFFPETAHEA,seq_f357674f77014e66,d-histidine +fold2_MD_idx004465,test,NC1CCCCC1,MCRSRQAARSKREESALTHLNTYESVTPDPDVDVIIIGAGISGSAAAKALHDQGASVLVVEANDRIGGRTWTEQEGAPGGPIDYGGMFIGETHTHLIELGTSLGLEMTPSGKPGDDTYIVAGNVLRAPDDQLDPNLPFVPEFLSSLKALDELADSVGWDQPWASPNAAALDSKTVATWLAETIESEEVRRLHTVIVNTLLGADPYEVSLLYWAYYVSECEGIQSLAGTRDGAQWAWWFGGAAQVSWRIADAIGRDKFLLEWPVDRIEHDESGVTLFSGQRSLRARHIVIAMSPLAANQIRFEPALPTSRAQLQARAPMGRYYKVQARYPSSFWVEQGYSGALLDTEDVGVFLLDGTKPTDTLATLIGFIGGSNYDRWAAHTPQERERAFLDLLVKAFGPQAADPSYFHETDWTQQEWAKGGPVTYMPPGVLANFGAALRDPVGKVHFAGTEASFQWSGYMEGGVRAGQKAAAAIAEELERTANKGALV,seq_b2cfb8358edc0dec,serotonin +fold2_WT_idx004474,test,O=C(O)Nc1cncn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,MSSRNNPARVAIVMGSKSDWATMQFAAEIFEILNVPHHVEVVSAHRTPDKLFSFAESAEENGYQVIIAGAGGAAHLPGMIAAKTLVPVLGVPVQSAALSGVDSLYSIVQMPRGIPVGTLAIGKAGAANAALLAAQILATHDKELHQRLNDWRKAQTDEVLENPDPRGAA,seq_7fadca10d1725737,riboflavin-5-phosphate +fold2_MD_idx004475,test,NCC(=O)O,MKRHYEAVVIGGGIIGSAIAYYLAKENKNTALFESGTMGGRTTSAAAGMLSAHRECEERDAFFDFAMHSQRLYKGLGEELYALSGVDIRQHNGGMFKLAFSEEDVLQLRQMDDLDSVSWYSKEEVLEKEPYASGDIFGASFIQDDVHVEPYFVCKAYVKAAKMLGAEIFEHTPVLHVERDGEALFIKTPSGDVWANHVVVASGVWSGMFFKQLGLNNAFLPVKGECLSVWNDDIPLTKTLYHDACYIVPRKSGRLVVGATMKPGDWSETPDLGGLESVMKKAKTMLPAIQNMKVDRFWAGLRPGTKDGKPYIGRHPEDSRILFAAGHFRNGILLAPATGALISDLIMNKEVNQDWLHAFRIDRKEAVQI,seq_b4e44127ba5df63f,methylamine +fold2_WT_idx004475,test,C[C@H](C(=O)O)C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MLRAKNQLFLLSPHYLRQVKESSGSRLIQQRLLHQQQPLHPEWAALAKKQLKGKNPEDLIWHTPEGISIKPLYSKRDTMDLPEELPGVKPFTRGPYPTMYTFRPWTIRQYAGFSTVEESNKFYKDNIKAGQQGLSVAFDLATHRGYDSDNPRVRGDVGMAGVAIDTVEDTKILFDGIPLEKMSVSMTMNGAVIPVLANFIVTGEEQGVPKEKLTGTIQNDILKEFMVRNTYIFPPEPSMKIIADIFEYTAKHMPKFNSISISGYHMQEAGADAILELAYTLADGLEYSRTGLQAGLTIDEFAPRLSFFWGIGMNFYMEIAKMRAGRRLWAHLIEKMFQPKNSKSLLLRAHCQTSGWSLTEQDPYNNIVRTAIEAMAAVFGGTQSLHTNSFDEALGLPTVKSARIARNTQIIIQEESGIPKVADPWGGSYMMECLTNDVYDAALKLINEIEEMGGMAKAVAEGIPKLRIEECAARRQARIDSGSEVIVGVNKYQLEKEDAVEVLAIDNTSVRNRQIEKLKKIKSSRDQALAERCLAALTECAASGDGNILALAVDASRARCTVGEITDALKKVFGEHKANDRMVSGAYRQEFGESKEITSAIKRVHKFMEREGRRPRLLVAKMGQDGHDRGAKVIATGFADLGFDVDIGPLFQTPREVAQQAVDADVHAVGISTLAAGHKTLVPELIKELNSLGRPDILVMCGGVIPPQDYEFLFEVGVSNVFGPGTRIPKAAVQVLDDIEKCLEKKQQSV,seq_f8c1fbc0a308c43c,methylamine +fold2_WT_idx004484,test,O=C([O-])/C=C\C(Cl)=C/C(=O)[O-],MTQAKIESIETILVDLPTVRPHKLAMHTISQQTLVIIRLRCSDGIEGLGESTTVGGLSYANESPESIKTNIDVHLAPALIGMDASNFNAAMQRLDRIAKGNTFAKSGLESALLDAQGKRQGVAVSQLLGGRVRDSLEVGWVLASGNTARDIAEAEHFLDVRRHRIFKVKIGANPLEQDLKHVVAIKQALGDRASVRVDVNQYWDEAQAIRGCQVLGDNGIDLIEQPISRINRAGQVRLNQRSLAPIMADESIESVEDAFSLAADGAASVFALKIAKNGGPRAVLRTAQIAESAGIALYGATMLEGAIGTLASAHAFLTLKKLAWGTELFGPLLLTEEIVNEAPVYRDFELHVPNTPGLGVSLDEERLALFRRR,seq_c30e3eb240a56e0d,"5,10-methylenetetrahydrofolate" +fold2_MD_idx004485,test,O=C(O)CNCP(=O)(O)O,MKRHYEAVVIGGGIIGSAIAYYLAKENKNTALFESGTMGGRTTSAAAGMLSAHRECEERDAFFDFAMHSQRLYKGLGEELYALSGVDIRQHNGGMFKLAFSEEDVLQLRQMDDLDSVSWYSKEEVLEKEPYASGDIFGASFIQDDVHVEPYFVCKAYVKAAKMLGAEIFEHTPVLHVERDGEALFIKTPSGDVWANHVVVASGVWSGMFFKQLGLNNAFLPVKGECLSVWNDDIPLTKTLYHDHCYIVPRKSGRLVVGATMKPGDWSETPDLGGLESVMKKAKTMLPAIQNMKVDRFWAGLRPGTKDGKPYIGRHPEDSRILFAAGHFRNGILLAPATGALISDLIMNKEVNQDWLHAFRIDRKEAVQI,seq_633083e1baea1f8d,menadione +fold2_WT_idx004493,test,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MFIESFKVESPNVKYTENEIHSVYDYQTTELVHENKNGAFQWTVKPKTVKYEFKTDTHVPKLGVMLVGWGGNNGSTLTAGVIANREGISWATKEKVQQANYFGSLTQASSIRVGSFNGEEIYAPFKSLLPMVNPEEIVFGGWDISDMNLADAMARAKVLDIDLQKQMRPFMEHMVPLPGIFDPDFIAANQGSRANHVIKGTKKQQLEQVIKDIREFKEKNKVDKVVVLWTANTERYSNVVVGLNDTTENLMSSLDKDEAEISPSTLYAIACVLENVPFINGSPQNTFVPGLIELAIKRNCLIGGDDFKSGQTKMKSVLVDFLVGAGIKPTSIVSYNHLGNNDGMNLSAPQTFRSKEISKSNVVDDMVGSNGILYEPGEHPDHVVVIKYVPCVGDSKRAMDEYTSEIFMGGKNTIVMHNTCEDSLLAAPIILDLVLLAELTTRIQFMSENEGKFHSFHPVATLLSYLSKAPLVPPGTPVVNALSKQRAMLENVLRACVGLAPENNMILEYK,seq_c02c52433a352238,nadph +fold2_MD_idx004497,test,O=C(O)CNCP(=O)(O)O,MCKKYDVAIIGGGVIGSSVAHFLAERGHKVAIVEKQSIASEASKAAAGLLRVQAEWDAYGPLFELARESRAIFPQLAAVLREKTGVDIGYEEKGIYRIAQNEDEKERILHIMDWQQKAGEDSYFLTGDHVREREPYLSESIIGAVYYPKDGHVIAPELTKAFAHSAAISGADIYEQTEVFDIRIENNKVTGVITSEGIVTCEKVVIAGGSWSTKLLSYFHRDWGTYPVKGEVVAVRSRKQLLKAPIFQERFYITPKRGGRYVIGATMKPHTFNKTVQPESITSLLERAYTILPALKEAEWESTWAGLRPQSNHEAPYMGEHEEIKGLYTCTGHYRNGILLSPISGQYMADLIEGKQENHLLDSLLSRRV,seq_49ca59dee6ec4ed2,dihydrofolate +fold2_WT_idx004500,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MNSPGGRGKKKGSGGASNPVPPRPPPPCLAPAPPAAGPAPPPESPHKRNLYYFSYPLFVGFALLRLVAFHLGLLFVWLCQRFSRALMAAKRSSGAAPAPASASAPAPVPGGEAERVRVFHKQAFEYISIALRIDEDEKAGQKEQAVEWYKKGIEELEKGIAVIVTGQGEQCERARRLQAKMMTNLVMAKDRLQLLEKMQPVLPFSKSQTDVYNDSTNLACRNGHLQSESGAVPKRKDPLTHTSNSLPRSKTVMKTGSAGLSGHHRAPSYSGLSMVSGVKQGSGPAPTTHKGTPKTNRTNKPSTPTTATRKKKDLKNFRNVDSNLANLIMNEIVDNGTAVKFDDIAGQDLAKQALQEIVILPSLRPELFTGLRAPARGLLLFGPPGNGKTMLAKAVAAESNATFFNISAASLTSKYVGEGEKLVRALFAVARELQPSIIFIDEVDSLLCERREGEHDASRRLKTEFLIEFDGVQSAGDDRVLVMGATNRPQELDEAVLRRFIKRVYVSLPNEETRLLLLKNLLCKQGSPLTQKELAQLARMTDGYSGSDLTALAKDAALGPIRELKPEQVKNMSASEMRNIRLSDFTESLKKIKRSVSPQTLEAYIRWNKDFGDTTV,seq_13c6f8145ea95b0c,nadph +fold2_MD_idx004502,test,O=C(O)CNCP(=O)(O)O,MCKKYDVAIIGGGVIGSSVAHFLAERGHKVAIVEKQSIASEASKAAAGLLGVQAEWDAYDPLFELARESRAIFPQLAAVLREKTGVDIGYEEKGIYRIAQNEDEKERILHIMDWQQKTGEDSYFLTGDHVREKEPYLSESIIGAVYYPKDGHVIAPELTKAFAHSAAISGADIYEQTEVFDIRIENNKVTGVITSEGIVTCEKVVIAGGSWSTKLLSYFHRDWGTYPVKGEVVAVRSRKQLLKAPIFQERFYITPKRGGRYVIGATMKPHTFNKTVQPESITSILERAYTILPALKEAEWESTWAGLRPQSNHEAPYMGEHEEIKGLYTCTGHYRRGILLSPISGQYMADLIEGKQENHLLDSLLSRRV,seq_b06a7406830b061c,nadph +fold2_MD_idx004503,test,NCC(=O)O,MCKKYDVAIIGGGVIGSSVAHFLAERGHKVAIVEKQSIASEASKAAAGLLGVQAEWDAYDPLFELARESRAIFPQLAAVLREKTGVDIGYEEKGIYRIAQNEDEKERILHIMDWQQKTGEDSYFLTGDHVREKEPYLSESIIGAVYYPKDGHVIAPELTKAFAHSAAISGADIYEQTEVFDIRIENNKVTGVITSEGIVTCEKVVIAGGSWSTKLLSYFHRDWGTYPVKGEVVAVRSRKQLLKAPIFQERFYITPKRGGRYVIGATMKPHTFNKTVQPESITSILERAYTILPALKEAEWESTWAGLRPQSNHEAPYMGEHEEIKGLYTCTGHYRGGILLSPISGQYMADLIEGKQENHLLDSLLSRRV,seq_8de0046826706fd0,nadph +fold2_WT_idx004516,test,N[C@@H](CS)C(=O)O,MRLSRFFLPILKENPKEAEIVSHRLMLRAGMLRQEAAGIYAWLPLGHRVLKKIEQIVREEQNRAGAIELLMPTLQLADLWRESGRYDAYGPEMLRIADRHKRELLYGPTNEEMITEIFRAYIKSYKSLPLNLYHIQWKFRDEQRPRFGVMRGREFLMKDAYSFDVDEAGARKSYNKMFVAYLRTFARMGLKAIPMRAETGPIGGDLSHEFIVLAETGESGVYIDRDVLNLPVPDENVDYDGDLTPIIKQWTSVYAATEDVHEPARYESEVPEANRLNTRGIEVGQIFYFGTKYSDSMKANVTGPDGTDAPIHGGSYGVGVSRLLGAIIEACHDDNGIIWPEAVAPFRVTILNLKQGDAATDAACDQLYRELSAKGVDVLYDDTDQRAGAKFATADLIGIPWQIHVGPRGLAEGKVELKRRSDGARENLALADVVARLT,seq_ba01ab87a18846af,dihydrofolate +fold2_MD_idx004520,test,NCCCC[C@H](N)C(=O)O,MALSVHPSIGVARLGNANTDNFVLNPMEIGGLPYEHDVDLKPTTTVVNFKDEAGCIRRQGQVFKVFGASNEELTLDSPNVKNIEWTVHLANKKAAWYEFRELNGNLLYGRDNSYSARGVPWRNASKTASSERQSLIIDLGPRSVSGVMATVEISINNIPETYLHPSYPSGELLQGSKHFESLGTLRTDSQGRLIVLGGYGFAGGNTDLSGYGGGDDWYDDISDGSVTCVVTYSDDSSETSTAWMVVGSPDFAPEIVNISTLSDTCFDVGVRNFDLVPDMYDSATGHYKSDYVANFDRDILPIIQRISQYQWVSNVQSMSGFFSFQFDYRDGSAANKANRMKYYNYFRQLDNKVIGDYDQPQQVLMSSEVEGDILPLMPMNSGSNSVSSSNFYDLTDNVVEKFLALDATQLFLLGQWAEGEFTAGPADDYPVSDMDTASIGNCVGLPMAPGIEMTWSLQNPVIYKDAYQIKHYQDKAYFDVNGLTPERDECEEETGCEPGDLTKRMACPWQADFFNCTIQTVNFSEPSVNKASQTETVTSRTHYEWGNLPAGVSVPDQSSVSATKNVDEKVPLPPAYYSYWWPPQSPWDVLTGELDTEGQLHSHLPAGQQINYARGINSYSQMVEHWSALAFIRDRNQNNDGFPFFTETERNHELFDFKEVLVGQVTGNSEDNETSLPVFFINANKESLEGKGTKKGKLMASYFEERAFSKVRSSNIRPRSGTRMRG,seq_ec9fb6d7febc2c83,nadph +fold2_WT_idx004539,test,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MTKPIVFSGAQPSGELTIGNYMGALRQWVNMQDDYHCIYCIVDQHAITVRQDAQKLRKATLDTLALYLACGIDPEKSTIFVQSHVPEHAQLGWALNCYTYFGELSRMTQFKDKSARYAENINAGLFDYPVLMAADILLYQTNLVPVGEDQKQHLELSRDIAQRFNALYGEIFKVPEPFIPKSGARVMSLLEPTKKMSKSDDNRNNVIGLLEDPKSVVKKIKRAVTDSDEPPVVRYDVQNKAGVSNLLDILSAVTGQSIPELEKQFEGKMYGHLKGEVADAVSGMLTELQERYHRFRNDEAFLQQVMKDGAEKASAHASRTLKAVYEAIGFVAKP,seq_da21da90fc03c570,nadph +fold2_WT_idx004542,test,N[C@@H](Cc1cnc[nH]1)C(=O)O,MAKNIQAIRGMNDYLPGETAIWQRIEGTLKNVLGSYGYSEIRLPIVEQTPLFKRAIGEVTDVVEKEMYTFEDRNGDSLTLRPEGTAGCVRAGIEHGLLYNQEQRLWYIGPMFRHERPQKGRYRQFHQLGCEVFGLQGPDIDAELIMLTARWWRALGISEHVTLELNSIGSLEARANYRDALVAFLEQHKEKLDEDCKRRMYTNPLRVLDSKNPEVQALLNDAPALGDYLDEESREHFAGLCKLLESAGIAYTVNQRLVRGLDYYNRTVFEWVTNSLGSQGTVCAGGRYDGLVEQLGGRATPAVGFAMGLERLVLLVQAVNPEFKADPVVDIYLVASGADTQSAAMALAERLRDELPGVKLMTNHGGGNFKKQFARADKWGARVAVVLGESEVANGTAVVKDLRSGEQTAVAQDSVAAHLRTLLG,seq_7bc4a9c5fad8047c,nadph +fold2_WT_idx004555,test,NCCCC[C@H](N)C(=O)O,MAAVQAAEVKVDGSEPKLSKNELKRRLKAEKKVAEKEAKQKELSEKQLSQATAAATNHTTDNGVGPEEESVDPNQYYKIRSQAIHQLKVNGEDPYPHKFHVDISLTDFIQKYSHLQPGDHLTDITLKVAGRIHAKRASGGKLIFYDLRGEGVKLQVMANSRNYKSEEEFIHINNKLRRGDIIGVQGNPGKTKKGELSIIPYEITLLSPCLHMLPHLHFGLKDKETRYRQRYLDLILNDFVRQKFIIRSKIITYIRSFLDELGFLEIETPMMNIIPGGAVAKPFITYHNELDMNLYMRIAPELYHKMLVVGGIDRVYEIGRQFRNEGIDLTHNPEFTTCEFYMAYADYHDLMEITEKMVSGMVKHITGSYKVTYHPDGPEGQAYDVDFTPPFRRINMVEELEKALGMKLPETNLFETEETRKILDDICVAKAVECPPPRTTARLLDKLVGEFLEVTCINPTFICDHPQIMSPLAKWHRSKEGLTERFELFVMKKEICNAYTELNDPMRQRQLFEEQAKAKAAGDDEAMFIDENFCTALEYGLPPTAGWGMGIDRVAMFLTDSNNIKEVLLFPAMKPEDKKENVATTDTLESTTVGTSV,seq_60b8c8768516ec38,1-pyrroline-2-carboxylate +fold2_WT_idx004557,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MEKTYNPQDIEQPLYEHWEKQGYFKPNGDESQESFCIMIPPPNVTGSLHMGHAFQQTIMDTMIRYQRMQGKNTLWQVGTDHAGIATQMVVERKIAAEEGKTRHDYGREAFIDKIWEWKAESGGTITRQMRRLGNSVDWERERFTMDEGLSNAVKEVFVRLYKEDLIYRGKRLVNWDPKLRTAISDLEVENRESKGSMWHIRYPLADGAKTADGKDYLVVATTRPETLLGDTGVAVNPEDPRYKDLIGKYVILPLVNRRIPIVGDEHADMEKGTGCVKITPAHDFNDYEVGKRHALPMINILTFDGDIRESAQVFDTKGNESDVYSSEIPAEFQKLERFAARKAVVAAVDALGLLEEIKPHDLTVPYGDRGGVVIEPMLTDQWYVRADVLAKPAVEAVENGDIQFVPKQYENMYFSWMRDIQDWCISRQLWWGHRIPAWYDEAGNVYVGRNEDEVRKENNLGADVVLRQDEDVLDTWFSSALWTFSTLGWPENTDALRQFHPTSVMVSGFDIIFFWIARMIMMTMHFIKDENGKPQVPFHTVYMTGLIRDDEGQKMSKSKGNVIDPLDMVDGISLPELLEKRTGNMMQPQLADKIRKRTEKQFPNGIEPHGTDALRFTLAALASTGRDINWDMKRLEGYRNFCNKLWNASRFVLMNTEGQDCGFNGGEMTLSLADRWILAEFNQTIKAYREALDSFRFDIAAGILYEFTWNQFCDWYLELTKPVMNGGTEAELRGTRHTLVTVLEGLLRLAHPIIPFITETIWQRVKVLCGITADTIMLQPFPQYDASQVDEAALADTEWLKQAIVAVRNIRAEMNIAPGKPLELLLRGCSADAERRVNENRGFLQTLARLESITVLPADDKGPVSVTKIIDGAELLIPMAGLINKEDELARLAKEVAKIEGEISRIENKLANEGFVARAPEAVIAKEREKLEGYAEAKAKLIEQQAVIAAL,seq_239f903a3222a8bb,nadh +fold2_MD_idx004565,test,N[C@H](Cc1ccccc1)C(=O)O,MRVVVIGAGVIGLSTALCIHERYHSVLQPLDVKVYADRFTPFTTTDVAAGLWQPYTSEPSNPQEANWNQQTFNYLLSHIGSPNAANMGLTPVSGYNLFREAVPDPYWKDMVLGFRKLTPRELDMFPDYRYGWFNTSLILEGRKYLQWLTERLTERGVKFFLRKVESFEEVARGGADVIINCTGVWAGVLQPDPLLQPGRGQIIKVDAPWLKNFIITHDLERGIYNSPFIIPGLQAVTLGGTFQVGNWNEINNIQDHNTIWEGCCRLEPTLKDAKIVGEYTGFRPVRPQVRLEREQLRFGSSNTEVIHNYGHGGYGLTIHWGCALEVAKLFGKVLEERNLLTMPPSHL,seq_55e1fad1c2896c18,"n6-(l-1,3-dicarboxypropyl)-l-lysine" +fold2_WT_idx004567,test,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MDRVAKAREIIEKAKAENRPLVEPEAKEILKLYGIPVPEFKVARNEEEAVKFSGEIGYPVVMKIVSPQIIHKSDAGGVKINIKNDEEAREAFRTIMQNARNYKPDADLWGVIIYRMLPLGREVIVGMIRDPQFGPAVMFGLGGIFVEILKDVSFRVAPITKEDALEMIREIKAYPILAGARGEKPVNIEALADIIVKVGELALELPEIKEIDINPIFAYEDSAIAVDARMIL,seq_6180ecdc8274dddb,2-oxoglutarate +fold2_WT_idx004582,test,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)Cc1ccccc1,MKGEALKIIEEVLAQGRTAMVEYEAKQVLKAYGLPVPEEKLAKTLDEALKYAEEIGYPVAMKLMSPQILHKSDAKVVMLNIKSPEELKKKWEEIHENARKYRPDAEIFGVLIAPMLKPGREVIIGVTEDPQFGHAIMFGLGGIFVEILKDVTFRIIPITEKDARKMITEIKAYPILAGARGEEPADIEAIVDMLLKVSKLVDDLKDYIKEMDLNPVFVYRKGEGAVVVDARIILKG,seq_450c10fad069961f,"2,3-dimethoxy-5-methyl-1,4-benzoquinone" +fold2_WT_idx004584,test,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS,MKGEALKIIEEVLAQGRTAMVEYEAKQVLKAYGLPVPEEKLAKTLDEALKYAEEIGYPVAMKLMSPQILHKSDAKVVMLNIKSPEELKKKWEEIHENARKYRPDAEIFGVLIAPMLKPGREVIIGVTEDPQFGHAIMFGLGGIFVEILKDVTFRIIPITEKDARKMITEIKAYPILAGARGEEPADIEAIVDMLLKVSKLVDDLKDYIKEMDLNPVFVYRKGEGAVVVDARIILKG,seq_450c10fad069961f,nadh +fold2_MD_idx004587,test,N=C(N)NCCC[C@@H](N)C(=O)O,MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSRAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL,seq_1841092cedcc67dd,nadh +fold2_WT_idx004608,test,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS,MFMRYIMVEEQTLKTGSQELEEKADYNMRYYAHLMKLSKEKPAEFWGSLAQDLLDWYEPWKETMRQEDPMTRWFIGGKINASYNAVDRHLNGPRKFKAAVIWESELGERKIVTYQDMFYEVNRWANALRSLGVGKGDRVTIYMPLTPEGIAAMLASARIGAIHSVIFAGFGSQAIADRVEDAKAKVVITADAYPRRGKVVELKKTVDEALNSLGERSPVQHVLVYRRMKTDVNMKEGRDVFFDEVGKYRYVEPERMDSNDPLFILYTSGTTGKPKGIMHSTGGYLTGTAVMLLWSYGLSQENDVLFNTSDIGWIVGHSYITYSPLIMGRTVVIYESAPDYPYPDKWAEIIERYRATTFGTSATALRYFMKYGDEYVKNHDLSSIRIIVTNGEVLNYSPWKWGLEVLGGGKVFMSHQWWQTETGAPNLGYLPGIIYMPMKSGPASGFPLPGNFVEVLDENGNPSAPRVRGYLVMRPPFPPNMMMGMWNDNGERLKKTYFSKFGSLYYPGDFAMVDEDGYIWVLGRADETLKIAAHRIGAGEVESAITSHPSVAEAAVIGVPDSVKGEEVHAFVVLKQGYAPSSELAKDIQSHVRKVMGPIVSPQIHFVDKLPKTRSGKVMRRVIKAVMMGSSAGDLTTIEDEASMDEIKKAVEELKKELKTS,seq_ea1e27a4cfd9071f,nadh +fold2_WT_idx004610,test,NCC(=O)O,MNIAVLPNSPDTAPQIADPLDHLADKLFHSMGSDGVYARTALYESIVERLAALITSHREAGTEALRFPPVMSRAQLEKSGYLKSFPNLLGCVCGLHGTEREINAAVSRFDAGGDWTTSLSPADLVLSPAACYPVYPIAASRGPLPKGGLRFDVAADCFRREPSKHLDRLQSFRMREYVCIGTPDDVSDFRERWMVRAQAIARDLGLTFRVDYASDPFFGRVGQMKAVSQKQQQLKFELLIPLRSEEQPTACMSFNYHREHFGTTWGIQDANGEPAHTGCVAFGMDRLAVAMFHTHGTDLSAWPAKVRDILGLQPHVAAGAHGEGWR,seq_c9309ce093c0ee69,nadh +fold2_WT_idx004627,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSSLPHNHHYETHHRGTAEVPFDELIGVTPDGVPVISNGNEAHFSNLESITAACLPLSSFERKAPCKQPYRKMGVKWQCVEFVRRYLASRKAVWMTSLCTAEEVWREENLFVDVRDGRPVEVVRTPNKSTGPAPAVADIVVWGEGPETPFGHVAIVTEVCASCVRVAEQNQGFEKWPEDVPFSREIAMRTTESGEVELLDEDPLLGWVTVQAPFYNFDDGDLADSFRLVVGQGQILRQPFPKHVDVPWLNTGEECDTILKHSLVVDGNMGEGAHAEEGDVPGAFYFLDYDMFCRLGRAASSLHRIAMAATAKVLEDPESTHLLEHYFGVPPEIQPLLRRSWEMTPPMGGRFDFGYDGKNVVMLEYNCDSSGALLECCNTQEKMARFYGVSQGTSTGSFLGAKCVTYFQRLLTNEKVCPQHRLIHFMIDEDDEERYTARCMMGFAEQAGFRTKLCVKLVNFRYRDGPPSNAAPLATPCDHPTIVDGEDEEVLMVWKTWSWDTVLHQYHSQRSSSDAVNTPTLSDILLNNNIRVLEPLWKAVTGSKAILPFMHALAPDHEHMLAASFLPTREIISRHYISKPVNGRAGQNIMMYDPVTSPTELEGAPQQDICEALSQNASARSLLNGSPLPLSQSVDQTNECSPGKFFDSVLVYQQRLFLKKFDGKYFPIFCGWMVGDEFGGVVVREDTSKITKLSSMVVPARVVRDNVPLGVSYSDEGET,seq_d54aae28ffb3aa03,nadph +fold2_WT_idx004628,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MASAERVPVSFNKPGRVPFGEVQGYAPGHIPAYSNKHDHFFSGERSIDDNVFCGFKYQCVEFARRWLLERKGLVLPDVNWACHIFKLKNVKDAATAEEVPVIAVRNGTEAKPEPDTLIIYPSSDVNTVGHVGAITEVGDDYVCIADQNYRFHKWEASYSYKLKLQHKDGVWTIIDDIDPNDVEIPLGWVTFPGYENRPEGAAPPALHPSLHFQPPEEPYLVRKTYEPTETKANWLDLNDPAEKLFVEEFGMDVSRSRLEETTVNYYECDHEFHLRCIAYGTQLHDYFMEATAQVINDDERLRIFKIPEELWPRMRHSWKYQQTYISGRFDFAYNNETHQMKCFEYNADSASTLLECGRIQQKWAESVGLDKEGTRGSGWAVERNLRTAWATCGATGRVHFLVDDEKEEQYTALYCLQAAEAVGLEGKLCVMYDEFRFNEEGYVVDSDGVRVRNIWKTWMWESAISDYFAAQAERGADWKATPADKVRLCDLMLGKDWDILYFEPMWKLIPSNKAILPIIYHNHPDHPAILRAEYELTDELRAVGYARKPIVGRVGRNVTITDGTGEVHAESGGNFGERDMIYQELFSLTKQDGYYAIIGGWMLGDAFSGTGIREDKSIITGLDSPFAAIRIKINAIPRPLTHKDLDKLAEDE,seq_d0cebcf4ca960417,nadh +fold2_WT_idx004635,test,N[C@@H](CCC(=O)O)C(=O)O,MALLSQAGGSYTVVPSGVCSKAGTKAVVSGGVRNLDVLRMKEAFGSSYSRSLSTKSMLLHSVKRSKRGHQLIVAASPPTEEAVVATEPLTREDLIAYLASGCKTKDKYRIGTEHEKFGFEVNTLRPMKYDQIAELLNGIAERFEWEKVMEGDKIIGLKQGKQSISLEPGGQFELSGAPLETLHQTCAEVNSHLYQVKAVAEEMGIGFLGIGFQPKWRREDIPIMPKGRYDIMRNYMPKVGTLGLDMMLRTCTVQVNLDFSSEADMIRKFRAGLALQPIATALFANSPFTEGKPNGFLSMRSHIWTDTDKDRTGMLPFVFDDSFGFEQYVDYALDVPMYFAYRKNKYIDCTGMTFRQFLAGKLPCLPGELPSYNDWENHLTTIFPEVRLKRYLEMRGADGGPWRRLCALPAFWVGLLYDDDSLQAILDLTADWTPAEREMLRNKVPVTGLKTPFRDGLLKHVAEDVLKLAKDGLERRGYKEAGFLNAVDEVVRTGVTPAEKLLEMYNGEWGQSVDPVFEELLY,seq_adafc5138c4b93da,br- +fold2_WT_idx004636,test,N[C@@H](CS)C(=O)O,MALLSQAGGSYTVVPSGVCSKAGTKAVVSGGVRNLDVLRMKEAFGSSYSRSLSTKSMLLHSVKRSKRGHQLIVAASPPTEEAVVATEPLTREDLIAYLASGCKTKDKYRIGTEHEKFGFEVNTLRPMKYDQIAELLNGIAERFEWEKVMEGDKIIGLKQGKQSISLEPGGQFELSGAPLETLHQTCAEVNSHLYQVKAVAEEMGIGFLGIGFQPKWRREDIPIMPKGRYDIMRNYMPKVGTLGLDMMLRTCTVQVNLDFSSEADMIRKFRAGLALQPIATALFANSPFTEGKPNGFLSMRSHIWTDTDKDRTGMLPFVFDDSFGFEQYVDYALDVPMYFAYRKNKYIDCTGMTFRQFLAGKLPCLPGELPSYNDWENHLTTIFPEVRLKRYLEMRGADGGPWRRLCALPAFWVGLLYDDDSLQAILDLTADWTPAEREMLRNKVPVTGLKTPFRDGLLKHVAEDVLKLAKDGLERRGYKEAGFLNAVDEVVRTGVTPAEKLLEMYNGEWGQSVDPVFEELLY,seq_adafc5138c4b93da,nadh +fold2_WT_idx004637,test,N[C@@H](CCC(O)=N[C@@H](CS)C(=O)O)C(=O)O,MKIQHIIHENQLGLLFQQGSFGLEKESQRVTADGAIVTTPHPAVFGNRRYHPYIQTDFAESQLELITPPTKKLEDTFRWLSVIHEVVQRSLPEEEYIFPLSMPAGLPAEEQIRVAQLDNPEDVAYREYLVKIYGKNKQMVSGIHYNFQLSPDLITRLFRLQNEYQSAVDFQNDLYLKMAKNFLRYQWILLYLLAATPTVESAYFKDGSPLAKGQFVRSLRSSQYGYVNDPEINVSFDSVEKYVESLEHWVSTGKLIAEKEFYSNVRLRGAKKAREFLTTGIQYLEFRLFDLNPFEIYGISLKDAKFIHVFALFMIWMDHTADQEEVELGKARLAEVAFEHPLEKTAYAVEGELVLLELLSMLEQIGAEPELFEIVKEKLTQFTDPSKTVAGRLVRAIEQAGSDQQLGAQLAQQYKAQAFERFYALSAFDNMELSTQALLFDVIQKGIHTEILDENDQFLCLKYGDHIEYVKNGNMTSHDSYISPLIMENKVVTKKVLQKAGFNVPQSVEFTSLEKAVASYALFENRAVVIKPKSTNYGLGITIFQQGVQNREDFAKALEIAFREDKEVMVEDYLVGTEYRFFVLGDETLAVLLRVPANVVGDSVHSVAELVAMKNDHPLRGDGSRTPLKKIALGEIEQLQLKEQGLTIDSIPAKDQLVQLRANSNISTGGDSIDMTDEMHESYKQLAVGITKAMGAAVCGVDLIIPDLKQPATPNLTSWGVIEANFNPMMMMHIFPYAGKSRRLTQNVIKMLFPELE,seq_976f3477ba5c7842,nadph +fold2_MD_idx004643,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MSVGFIGAGQLAFALAKGFTAAGVLAAHKIMASSPDMDLATVSALRKMGVKLTPHNKETVQHSDVLFLAVKPHIIPFILDEIGADIEDRHIVVSCAAGVTISSIEKKLSAFRPAPRVIRCMTNTPVVVREGATVYATGTHAQVEDGRLMEQLLSSVGFCTEVEEDLIDAVTGLSGSGPAYAFTALDALADGGVKMGLPRRLAVRLGAQALLGAAKMLLHSEQHPGQLKDNVSSPGGAAIHALHVLESGGFRSLLINAVEASCIRTRELQSMADQEQVSPAAIKKTILDKVKLDSPAGTALSPSGHTKLLPRSLAPAGKD,seq_af050fa95f6b980d,nitrite +fold2_MD_idx004650,test,N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2,MDWQKSLTLIVALTLSRGIGLKNDLPWKLKSDMMFFQRVTSGLLVTRSTGQMNVVLMGRKTWESLPAHSRPLKNRINVVISRQEVLDLGGGAYHARSLDDALALLSQIYDSTSKIQLNRVFVIGGGELYKAAMEHSRLNRIIATVIHNEVDCDVFFPIDFRSSQSCLPWRKQDHSVLEAWVGSKVPQGKINENGFIYEFEMWIRDI,seq_bcf7e1e17ee0d042,nadh +fold2_WT_idx004652,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MADYQGKNVVIIGLGLTGLSCVDFFLARGVTPRVMDTRMTPPGLDKLPEAVERHTGSLNDEWLMAADLIVASPGIALAHPSLSAAADAGIEIVGDIELFCREAQAPIVAITGSNGKSTVTTLVGEMAKAAGVNVGVGGNIGLPALMLLDDECELYVLELSSFQLETTSSLQAVAATILNVTEDHMDRYPFGLQQYRAAKLRIYENAKVCVVNADDALTMPIRGADERCVSFGVNMGDYHLNHQQGETWLRVKGEKVLNVKEMKLSGQHNYTNALAALALADAAGLPRASSLKALTTFTGLPHRFEVVLEHNGVRWINDSKATNVGSTEAALNGLHVDGTLHLLLGGDGKSADFSPLARYLNGDNVRLYCFGRDGAQLAALRPEVAEQTETMEQAMRLLAPRVQPGDMVLLSPACASLDQFKNFEQRGNEFARLAKELG,seq_576774cd88606e7d,coa-disulfide +fold2_WT_idx004665,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSTKYIFVTGGGTSSMGKGIVAASLGRLLKNRGLKVTVQKFDPYLNIDPGTMSPYQHGEVFVTDDGAETDLDLGHYERFIDINLNKYSNVTSGKVYSEILRKERKGEYLGATVQMVPHVTNMLKEKIKRAATTTDADIIITEVGGTVGDMESLPFIEALRQMKAEVGADNVMYIHTVPILHLRAAGELKTKIAQNATKTLREYGIQANMLVLRSEVPITTEMRDKIAMFCDVAPEAVIQSLDVEHLYQIPLNLQAQNMDQIVCDHLKLDAPKADMTEWSAMVDHVMNLKKKVKIALVGKYVELPDAYISVTEALKHAGYSSDAEVDINWVNANDVTDENVAELVGDAAGIIVPGGFGHRGTEGKIAAIKYARENDVPMLGICLGMQLTAVEFARNVLGLEGAHSFELDPETKYPVIDIMRDQVDVEDMGGTLRLGLYPAKLKNGSRAKAAYNDAEVVQRRHRHRYEFNNKFREDFEKAGFVFSGVSPDNRLVEIVELSDKKFFVACQYHPELQSRPNRPEELYTEFIRVAVENSK,seq_f23433ee39890b35,nad+ +fold2_MD_idx004667,test,N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2,MDWQKSLTLIVALTLSRGIGLKNDLPWKLKSDMMFFQRVTSGLLVTRSTGQMNVVLMGRKTWESLPAHFRPLKNRINVVISRQEVLDLGGGAYHARSLDDALALLSQIYDSTSKIQLNRVFVIGGGELYKAAMEHSRLNRIIATVIHNEVDCDVFFPIDFRSSQSCLPWRKQDHSVLEAWVGSKVPQGKINENGFIYEFEMWIRDI,seq_93c2cc7afcf0bded,nadh +fold2_MD_idx004669,test,N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2,MDWQKSLTLIVALTLSRGIGLKNDLPWKLKSDMMFFSRVTSGLLVTRSTGQMNVVLMGRKTWESLPAHNRPLKNRINVVISRQEVLDLGGGAYHARSLDDALALLSQIYDSTSKIQLNRVFVIGGGELYKAAMEHSRLNRIIATVIHNEVDCDVFFPIDFRSSQSCLPWRKQDHSVLEAWVGSKVPQGKINENGFIYEFEMWIRDI,seq_066f8ccac7193f7d,nadh +fold2_WT_idx004671,test,N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2,MATRKLHCVWPVPADIDIAQSVDAQPITSIAEAAGILLSELSPYGSTRAKVKLSVLKRLEGCPNGKYVVVAGMNPTPLGEGKSTTTIGLAQALGAHLHRRCFACIRQPSQGPTFGIKGGAAGGGYSQVIPMEDFNLHGTGDIHAITAANNLLAAALDTRIFHERTQDDAALYRRLTDELKTFTPIMQKRLDKLGIRKTDPKSLTEEERVCFARLDVDPGTISWRRVTDVNDRFLRDIEIGMGKAEKGISRRTGFDISVASEVMAILALVDDLADMRQRLGAIQVAKSKTGASVTAEDVGCAGAMAVLMKDAVEPTLMQTLEGTPVLVHAGPFGNIAHGNSSVVADRIALKLAGADGFVLTEAGFGADMGCEKFFNIKCRTSGLKPDAAVLVATVRALKYHGGVEPKDAAKENADALRAGLSNLVRHIQNIRKFGVPVVVALNRFSTDTEAELALVKELATQEGDAADVVVTDHWSKGGAGAVGLAQALIRVTETAPSNFQLLYPSNASLKEKIETVCREIYGAAGVEYLNDTEEKLADFEKMGYGDFPVCMAKTQYSFSHNPELRGAPTGFTVPIRDVRVNCGAKFVFPLLGDISTMPGLPTRPAYYNIDIDCETGRIVGLS,seq_3a25f5b6456e983f,nadh +fold2_MD_idx004673,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MTRAEVGLVWAQSTSGVIGRGGDIPWSVPEALTRFKEVTMGHTVIMGRRTWESLPAKVRPLPGRRNVVVSRRPDFVAEGARVAGSLEAALAYAGSDPAPWVIGGAQIYLLALPHATRCEVTEIEIDLRRDDDDALAPALDDSWVGETGEWLASRSGLRYRFHSYRRDPRSSVRGCSPSRPS,seq_5e6a9441bc4aaf83,dihydrolipoamide +fold2_WT_idx004701,test,OC1CCc2ccccc21,MSYQSLKNKVVIVTGAGSGIGRAIAKKFALNDSIVVAVELLEDRLNQIVQELRGMGKEVLGVKADVSKKKDVEEFVRRTFETYSRIDVLCNNAGIMDGVTPVAEVSDELWERVLAVNLYSAFYSSRAVIPIMLKQGKGVIVNTASIAGIRGGFAGAPYTVAKHGLIGLTRSIAAHYGDQGIRAVAVLPGTVKTNIGLGSSKPSELGMRTLTKLMSLSSRLAEPEDIANVIVFLASDEASFVNGDAVVVDGGLTVL,seq_538d0ede805a059f,methyl methanethiolsulfonate +fold2_MD_idx004714,test,N=c1nc(O)c2c([nH]1)NCC1C[N+](c3ccc(C(O)=N[C@@H](CCC(=O)O)C(=O)O)cc3)=CN21,MAAKIIDGKTIAQQVRSEVAQKVQARIAAGLRAPGLAVVLVGSNPASQIYVASSRKACEEVGFVSRSYDLPETTSEAELLELIDTLNADNTIDGILVQLPLPAGIDNVKVLERIHPDKDVDGFHPYNVGRLCQRAPRLRPCTPRGIVTLLERYNIDTFGLNAVVIGASNIVGRPMSMELLLAGCTTTVTHRFTKNLRHHVENADLLIVAVGKPGFIPGDWIKEGAIVIDVGINRLENGKVVGDVVFEDAAKRASYITPVPGGVGPMTVATLIENTLQACVEYHDPQDE,seq_b0c963cd983c65ae,sulfite +fold2_WT_idx004718,test,CCCCCC(C)=O,MKAARLHEYNKPLRIEDVDYPRLEGRFDVIVRIAGAGVCHTDLHLVQGMWHELLQPKLPYTLGHENVGYIEEVAEGVEGLEKGDPVILHPAVTDGTCLACRAGEDMHCENLEFPGLNIDGGFAEFMRTSHRSVIKLPKDISREKLVEMAPLADAGITAYRAVKKAARTLYPGAYVAIVGVGGLGHIAVQLLKVMTPATVIALDVKEEKLKLAERLGADHVVDARRDPVKQVMELTRGRGVNVAMDFVGSQATVDYTPYLLGRMGRLIIVGYGGELRFPTIRVISSEVSFEGSLVGNYVELHELVTLALQGKVRVEVDIHKLDEINDVLERLEKGEVLGRAVLIP,seq_79a3dd77e8cc6fe7,l-methionine (r)-s-oxide +fold2_WT_idx004720,test,CCCCCCC(C)=O,MKAARLHEYNKPLRIEDVDYPRLEGRFDVIVRIAGAGVCHTDLHLVQGMWHELLQPKLPYTLGHENVGYIEEVAEGVEGLEKGDPVILHPAVTDGTCLACRAGEDMHCENLEFPGLNIDGGFAEFMRTSHRSVIKLPKDISREKLVEMAPLADAGITAYRAVKKAARTLYPGAYVAIVGVGGLGHIAVQLLKVMTPATVIALDVKEEKLKLAERLGADHVVDARRDPVKQVMELTRGRGVNVAMDFVGSQATVDYTPYLLGRMGRLIIVGYGGELRFPTIRVISSEVSFEGSLVGNYVELHELVTLALQGKVRVEVDIHKLDEINDVLERLEKGEVLGRAVLIP,seq_79a3dd77e8cc6fe7,reduced glutathione +fold2_WT_idx004721,test,CCCC(C)O,MKAARLHEYNKPLRIEDVDYPRLEGRFDVIVRIAGAGVCHTDLHLVQGMWHELLQPKLPYTLGHENVGYIEEVAEGVEGLEKGDPVILHPAVTDGTCLACRAGEDMHCENLEFPGLNIDGGFAEFMRTSHRSVIKLPKDISREKLVEMAPLADAGITAYRAVKKAARTLYPGAYVAIVGVGGLGHIAVQLLKVMTPATVIALDVKEEKLKLAERLGADHVVDARRDPVKQVMELTRGRGVNVAMDFVGSQATVDYTPYLLGRMGRLIIVGYGGELRFPTIRVISSEVSFEGSLVGNYVELHELVTLALQGKVRVEVDIHKLDEINDVLERLEKGEVLGRAVLIP,seq_79a3dd77e8cc6fe7,adenylylsulfate +fold2_WT_idx004732,test,COc1ccc(CO)cc1,MKAARLHEYNKPLRIEDVDYPRLEGRFDVIVRIAGAGVCHTDLHLVQGMWHELLQPKLPYTLGHENVGYIEEVAEGVEGLEKGDPVILHPAVTDGTCLACRAGEDMHCENLEFPGLNIDGGFAEFMRTSHRSVIKLPKDISREKLVEMAPLADAGITAYRAVKKAARTLYPGAYVAIVGVGGLGHIAVQLLKVMTPATVIALDVKEEKLKLAERLGADHVVDARRDPVKQVMELTRGRGVNVAMDFVGSQATVDYTPYLLGRMGRLIIVGYGGELRFPTIRVISSEVSFEGSLVGNYVELHELVTLALQGKVRVEVDIHKLDEINDVLERLEKGEVLGRAVLIP,seq_79a3dd77e8cc6fe7,kcl +fold2_WT_idx004733,test,COc1ccc(CO)cc1,MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPWQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNNSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP,seq_c710a069269a44b2,kcl +fold2_MD_idx004735,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,STPAITLENPDIKYPLRLIDKEVVNHDTRRFRFALPSPEHILGLPVGQHIYLSARIDGNLVIRPYTPVSSDDDKGFVDLVIKVYFKDTHPKFPAGGKMSQYLESMKIGDTIEFRGPNGLLVYQGKGKFAIRPDKKSSPVIKTVKSVGMIAGGTGITPMLQVIRAIMKDPDDHTVCHLLFANQTEKDILLRPELEELRNEHSARFKLWYTVDRAPEAWDYSQGFVNEEMIRDHLPPPEEEPLVLMCGPLPMIQYACLPNLERVGHPKERCFAF,seq_219322ac08a2372d,l-homocysteine +fold2_MD_idx004740,test,[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+3],STPAITLENPDIKYPLRLIDKEVVNHDTRRFRFALPSPEHILGLPVGQHIYLSARIDGNLVIRPYTPVSSDDDKGFVDLVIKVYFKDTHPKFPAGGKMSQYLESMKIGDTIEFRGPNGLLVYQGKGKFAIRPDKKSSPVIKTVKSVGMIAGGTGITPMLQVIRAIMKDPDDHTVCHLLFANQTEKDILLRPELEELRNEHSARFKLWYTVDRAPEAWDYSQGFVNEEMIRDHLPPPEEEPLVLMCGLPPMIQYACLPNLERVGHPKERCFAF,seq_c520ef764bc066f1,"(r,s)-norreticuline" +fold2_MD_idx004767,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MVKTVAVMVGSLRKDSLNHKLMKVLQKLAEGRLEFHLLHIGDLPHYNDDLWADAPESVLRLKDRIEHSDAVLAITPMYNRSYPGMIKNAIDWATRPYGQNSWKGKPAAVIGTSPGVIGAALAQARLKNDLLHVGTVMMSMPEAYIQWHAEAYAADGSVTDEKTAKFLQGFVDAFVDWIEKHG,seq_d73515cba04f43c8,s-adenosyl-l-methionine +fold2_WT_idx004779,test,OCc1ccccc1,MKAAVVEQFKEPLKIKEVEKPTISYGEVLVRIKACGVCHTDLHAAHGDWPVKPKLPLIPGHEGVGIVEEVGPGVTHLKVGDRVGIPWLYSACGHCDYCLSGQETLCEHQKNAGYSVDGGYAEYCRAAADYVVKIPDNLSFEEAAPIFCAGVTTYKALKVTGAKPGEWVAIYGIGGLGHVAVQYAKAMGLNVVAVDIGDEKLELAKELGADLVVNPLKEDAAKFMKEKVGGVHAAVVTAVSKPAFQSAYNSIRRGGACVLVGLPPEEMPIPIFDTVLNGIKIIGSIVGTRKDLQEALQFAAEGKVKTIIEVQPLEKINEVFDRMLKGQINGRVVLTLEDK,seq_edcef035dfe8c5f3,s-adenosyl-l-methionine +fold2_MD_idx004780,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MEAPALEQRQSLHDSSERQQRFTSLILPNGVGCSSREEPQGSGGLLVPHNDNDIDNDLASTRTASPTTTDFSSSSSDDNSTTLETSVNYSHSSNTNTNTSCPPSPITSSSLKPAYPLPPPSTRLTTILPTDLKTPDHLIRDPRLIRLTGSHPFNVEPPLTALFEHGFLTPQNLHYVRNHGPIPSSVATPPATINKEEDDSLLNWEFTVEGLVEHPLKISVRELMDASKWDNVTYPVTLVCAGNRRKEQNVLRKSKGFSWGAGGLSTALWTGVGLSEILARAKPLTKKGGGARYVCFEGADQLPNGTYGTSVKLAWAMDPNKGIMVAHKMNGENLHPDHGRPVRVVVPGQIGGRSVKWLKRIVVTKGPSENWYHVFDNRVLPTTVGPEESGEKTEEMERVWRDERYAIYDLNVNSVICEPGHGEVVSLRGDEGAGTYRLRGYAYAGGGRRVTRLEVTLDQGKSWRLAGIEYPEDRYREAQDGEELFGGRLDVSWRESCFCWCFWDLEIPLSELRKAKDVCIRAMDESLALQPKEMYWSVLGMMNNPWFRVVIHHEGDTLRFEHPTQPMLTSDGWMDRVKKEGGNLANGFWGEKVPGAEENVVKEEPVKEISMVDEKVTRLITLEELRQHDGEEEPWFVVNGQVYNGTPFLEGHPGGAASITGAAGQDVTDEFLAIHSENAKAMMPTYHIGTLTPSAPAALKSSSTSDPALSDPSRPIFLQSKTWNSAILTFKESVSPDTKIFHFALSHPAQSIGLPVGQHLMMRLPDPAKPTESIIRAYTPISDGTLERGTLRVLVKIYYASPTEDIKGGQMTQALDALALGKAVEFKGPVGKFVYQGRGVCSVNGRERKVKRFVMVCGGSGVTPIYQVAEAVAVDDQDGTECLVLDGNRVEGDILMKSELDELVERAKPMGRCRVKYTLDRPGAEWEGLRGRLDKTMLEREVGEGDLRGETMVLLCGPEGMQNMVREVLKGMGWKDEDVLVF,seq_eae5983501051c76,s-adenosyl-l-methionine +fold2_WT_idx004781,test,OCc1ccccc1,MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPWQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNNSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP,seq_c710a069269a44b2,s-adenosyl-l-methionine +fold2_WT_idx004794,test,CCO,MLRLTNARTFVKPLRATAFGSLRTMASVAIPEKQKGVIFYENGGKLEYKDIPVPKPKPNEILINVKYSGVCHTDLHAWKGDWPLATKLPLVGGHEGAGVVVALGENVKGWEIGDYAGIKWLNGSCMSCEFCELSNESNCPDADLSGYTHDGSFQQYATADAVQAARIPKGTDLAEIAPILCAGVTVYKALKTAGLKAGDWVAISGAAGGLGSLAVQYAKAMGYRVVGIDGGEEKGKLAKQLGAEAFVDFTKTKDMIGEIQEITNGGPHGVINVSVSEAAMNASTQYVRPTGTVVLVGLPAGAVIKSEVFSHVVKSIAIKGSYVGNRADTREAIEFFAAGKVKSPIKVVGLSELPKVYELMEQGKILGRYVVDTEK,seq_1f3f1ba1bd18db72,l-selenocysteine +fold2_WT_idx004800,test,CCOC(=O)C(=O)c1ccccc1,MDIDRLFSVKGMNAVVLGASSGIGKAIAEMFSEMGGKVVLSDIDEEGLKRLSDSLRSRGHEVNHMKCDITDLNQVKKLVNFSLSVYGNVDALYVTPSINVRKSIENYTYEDFEKVINVNLKGNFMVVKEFLSVMKNNKGGGSVVLFSSIRGTVVEPGQSVYAMTKAGIIQLAKVAAAEYGKYNIRVNVIAPGVVDTPLTRQIKSDPEWFKAYTEKTILKRWATPEEIANVALFLAMPASSYITGTVIYVDGGWTAIDGRYDPKV,seq_579c701a1ef848d2,s-adenosyl-l-methionine +fold2_MD_idx004800,test,CC[N+](=O)[O-],MVDFKLSPSQLEARRHAQAFANTVLTKASAEYSTQKDQLSRFQATRPFYREAVRHGLIKAQVPIPLGGTMESLVHESIILEELFAVEPATSITIVATALGLMPVILCDSPSLQEKFLKPFISGEGEPLASLMHSEPNGTANWLQKGGPGLQTTARKVGNEWVISGEKLWPANSGGWDYKGADLACVVCRVSDDPSKPQDPNVDPATQIAVLLVTRETIANNKKDAYQILGEPELAGHITTSGPHTRFTEFHVPHENLLCTPGLKAQGLVETAFAMSAALVGAMAIGTARAAFEEALVFAKSDTRGGSKHIIEHQSVADKLIDCKIRLETSRLLVWKAVTTLEDEALEWKVKLEMAMQTKIYTTDVAVECVIDAMKAVGMKSYAKDMSFPRLLNEVMCYPLFDGGNIGLRRRQMQRVMALEDYEPWAATYGSSKVDKSRL,seq_f5dc1eba2570569d,s-adenosyl-l-methionine +fold2_MD_idx004809,test,Oc1nc(O)c2nc(O)[nH]c2n1,MAHYHNDYKKNDEVEFVRTGYGKDMVKVLHIQRDGKYHSIKEVATSVQLTLSSKKDYVYGDNSDIIPTDTIKNTVHVLAKFKGIKSIETFAMNICEHFLSSFNHVIRAQVYVEEVPWKRFEKNGVKHVHAFIHNPTGTHFCEVEQMRSGPPVIHSGIKDLKVLKTTQSGFEGFIKDQFTTLPEVKDRCFATKVYCKWRYHQGRDVDFEATWDTVRDIVLEKFAGPYDKGEYSPSVQKTLYDIQVLSLSRVPAIEDMEISLPNIHYFNIDMSKMGLINKEEVLLPLDNPYGKITGTVKRKLSSRL,seq_b4813ae61c88a125,s-adenosyl-l-methionine +fold2_MD_idx004811,test,O=N[O-],MMFVTYAKPLVGARRGLAPTGSAAPGVYPLTEVLLRDRLRRQRQCRTARRNIIANLSSEQSRKKHTVVPITTRKHIEEAIRDGTLDQLKLNPYELPKLNSDYLRHPLMEELGNDQIFISDDCIGLIKFHGGYLQDNRDQRVRGELKKYQFMLRLKMPAGECPPSLYTTLDDISETYGNKTLRLTTRSSFQIHGIHKSNLKTVVQSIVRAGGSTLGACGDINRNVIAPPAPFVDAAYAQARHVARMVAELFAIQSHAFADLWLDGELAASIEYWKKELDMDEVRRLMTEDNGRGQVLQDSVEPLYGKLYLPRKFKVGVTVPGDNSIDIYTHDIGIVVFCDAQGQLEGANILVGGGMGRTHNKEETFARAADPLGYVPAAALYDTLKAILAAQRDHGNRAVRTNARMKYLVHRLGIDRFRELVKSYMVGGGSALESIRSMPPWTFQDYLGWREQGDGRWFFGLYVQNGRIKDELKKALRALTDRFNFPLVCTPQQNLLITQVPATARPDVETLLASFGVETAASALDPLMRDAMACPALPLCPPAITEAERVMPRYVQRVRELLSKVGISPHASFVMRMTGCPNGCTRPYMAELGFVGSGPNCTYQVWLGGSPMQTRLAWPYIDRVTDDQVERVLEPVFVFWKSAREPDESFGDFCDRVGKAQLEAYAQRYWDGVPAAPVS,seq_bd1aa925c54939e0,"5,10-methylenetetrahydrofolate" +fold2_MD_idx004820,test,N=C(O)CCCCC1CCSS1,MNDSKDAPKSYDFDLIIIGGGSGGLAAAKEAAKFDKKVMVLDFVTPTPLGTRWGLGGTCVNVGCIPKKLMHQAALLGQALKDSRNYGWKLEDTVKHDWEKMTESVQNHIGSLNWGIRVALREKKVVYENAYGKFIGPHKIMATNNKGKEKVYSAERFLIATGERPRYLGIPGDKEYCISSDDLFSLPYCPGKTLVVGASYVALECAGFLAGIGLDVTVMVRSILLRGFDQDMANKIGEHMEEHGIKFIRQFVPTKIEQIEAGTPGRLKVTAKSTNSEETIEDEFNTVLLAVGRDSCTRTIGLETVGVKINEKTGKIPVTDEEQTNVPYIYAIGDILEGKLELTPVAIQAGRLLAQRLYGGSTVKCDYDNVPTTVFTPLEYGCCGLSEEKAVEKFGEENIEVYHSFFWPLEWTVPSRDNNKCYAKVICNLKDNERVVGFHVLGPNAGEVTQGFAAALKCGLTKQQLDSTIGIHPVCAEIFTTLSVTKRSGGDILQSGCUG,seq_e77878cea4223a4b,"5,10-methylenetetrahydrofolate" +fold2_MD_idx004825,test,O=C1O[C@H]([C@@H](O)CO)C(=O)C1=O,MVLEIAVAAAVGAPDILGDCPFSQRALLTLEEKKIPYKSHLINLSDKPQWFLEVNPEGKVPVVKFDDKWVADSDVIVGILEEKYPEPSLATPPEFASVGSKIFPSFVKFLKSKDPNDGSEQALIEELKALDDHLKAHGPFIAGEKISAVDLSLAPKLYHLEVALAHFKNWTIPDKLTHVLNYIKLLFSRESFEKTKAAKEYIIAGWEPKVNA,seq_fde9cb2579ea97d2,dump +fold2_WT_idx004827,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAQVVAVSRTREDLDSLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVATLQPFLEVTKEACDTSFNVNFRAVVQVSQIVARGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTPMGRANWSDPHKAKVMLDRIPLGKFAEVENVVDTILFLLSNRSSMTTGSALPVDGGFLAT,seq_58e775d6beada24f,dump +fold2_MD_idx004835,test,N=C(O)c1cccnc1,MESGFTSKDTYLSHFNPRDFLEKYYKFGSRHSAESQILKHLLKNLFKIFCLDGVKGDLLIDIGSGPTIYQLLSACESFKEIVVTDYSDQNLQELEKWLKKEPEAFDWSPVVTYVCDLEGNRVKGPEKEEKLRQAVKQVLKCDVTQSQPLGAVPLPPADCVLSTLCLDAACPDLPTYCRALRNLGSLLKPGGFLVIMDALKSSYYMIGEQKFSSLPLGREAVEAAVKEAGYTIEWFEVISQSYSSTMANNEGLFSLVARKLSRPL,seq_3b91298d4baa5a87,dump +fold2_MD_idx004836,test,N=C(O)c1cccnc1,MESGFTSKDTYLSHFNPRDYLEKYYKFGSRHSAESQILKHLLKNLFKIFCLDGVKGDLLIDIGSGPTIYQLLSACESFKEIVVTDYSDQNLQELEKWLKAAPAAFDWSPVVTYVCDLEGNRVKGPEKEEKLRQAVKQVLKCDVTQSQPLGAVPLPPADCVLSTLCLDAACPDLPTYCRALRNLGSLLKPGGFLVIMDALKSSYYMIGEQKFSSLPLGREAVEAAVKEAGYTIEWFEVISQSYSSTMANNEGLFSLVARKLSRPL,seq_727a959f7ed80e64,dump +fold2_WT_idx004845,test,C[C@@H](O)[C@H](N)C(=O)O,MEAGKPKILIVGANGQIGSELALALAERYGRTNVITSDVVPTGRHVHLTHEMLNATDRGELATVVERHGITQVYLLAAALSATGEKAPQWAWNLNMTSLLNVLELARQTGLERVFWPSSIAAFGPTTPAGQTPQKTVMEPTTVYGISKQAGEGWCRWYHANHGVDVRSVRYPGLISHKTPPGGGTTDYAVDIFHAAVTGEPYTCFLKEDEALPMMYMPDAIRATIELMEAPADKLSERGSYNIAGMSFTPAQIAAAIREQVPGFQIRYEPDYRQAIAQGWPDSIDDSVARADWGWKAQYGLKEMVADMLANLKATLAG,seq_05e73ce19854f6de,dump +fold2_WT_idx004851,test,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1,MWLYLAVFVGLYYLLHWYRERQVLSHLRDKYVFITGCDSGFGKLLARQLDARGLRVLAACLTEKGAEQLRGQTSDRLETVTLDVTKTESVAAAAQWVKECVRDKGLWGLVNNAGISLPTAPNELLTKQDFVTILDVNLLGVIDVTLSLLPLVRRARGRVVNVSSVMGRVSLFGGGYCISKYGVEAFSDSLRRELSYFGVKVAMIEPGYFKTAVTSKERFLKSFLEIWDRSSPEVKEAYGEKFVADYKKSAEQMEQKCTQDLSLVTNCMEHALIACHPRTRYSAGWDAKLLYLPMSYMPTFLVDAIMYWVSPSPAKAL,seq_91b6708f1d46e28c,"5,10-methylenetetrahydrofolate" +fold2_MD_idx004853,test,CCCCCCCC(O)CC(=O)O,MPREIRLPESSVVVRPAPMESATYSQSSRLAAAGLSPAITLFEKAAQTVPLPDAPQPVVIADYGVATGHNSLKPMMAAINALRRRIREDRAIMVAHTDVPDNDFTALFRTLADDPDSYLHHDSASFASAVGRSFYTQILPSNTVSLGWSSWAIQWLSRIPAGAPELTDHVQVAYSKDERARAAYAHQAATDWQDFLAFRGRELCPGGRLVVLTMALDEHGHFGYRPMNDALVAALNDQVRDGLLRPEELRRMAIPVVARAEKDLRAPFAPRGWFEGLTIEQLDVFNAEDRFWAAFQSDGDAESFGAQWAGFARAALFPTLAAALDCGTGDPRATAFIEQLEASVADRLASQPEPMRIPLASLVLAKRA,seq_df1097a5e2b4fa27,"5,10-methylenetetrahydrofolate" +fold2_WT_idx004864,test,OC[C@H](O)C(O)[C@@H](O)CO,MATATVLEKANIGVFTNTKHDLWVADAKPTLEEVKNGQGLQPGEVTIEVRSTGICGSDVHFWHAGCIGPMIVTGDHILGHESAGQVVAVAPDVTSLKPGDRVAVEPNIICNACEPCLTGRYNGCENVQFLSTPPVDGLLRRYVNHPAIWCHKIGDMSYEDGALLEPLSVSLAGIERSGLRLGDPCLVTGAGPIGLITLLSARAAGASPIVITDIDEGRLEFAKSLVPDVRTYKVQIGLSAEQNAEGIINVFNDGQGSGPGALRPRIAMECTGVESSVASAIWSVKFGGKVFVIGVGKNEMTVPFMRLSTWEIDLQYQYRYCNTWPRAIRLVRNGVIDLKKLVTHRFLLEDAIKAFETAANPKTGAIKVQIMSSEDDVKAASAGQKI,seq_f720889ba95ed5b4,s-adenosyl-l-methionine +fold2_MD_idx004870,test,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MNEKNIKHSQNFITSKHNIDKIMTNIRLNEHDNIFEIGSGKGHFTLELVQRCNFVTAIEIDHKLCKTTENKLVDHDNFQVLNKDILQFKFPKNQSYKIFGNIPYNISTDIIRKIVFDSIADEIYLIVEYGFAKRLLNTKRSLALFLMAEVDISILSMVPREYFHPKPKVNSSLIRLNRKKSRISHKDKQKYNYFVMKWVNKEYKAIFTKNQFNNSLKHAGIDDLNNISFEQFLSLFNSYKLFNK,seq_b23076493e919477,tryptamine +fold2_WT_idx004877,test,OC[C@@H](O)C(O)[C@@H](O)CO,MAAGISLTKPNIGVYTNPNHDLWVADAKPTLEEVKSGSDLKPGQVTVEIRSTGICGSDVHFWHAGCIGPMIVTGDHILGHESAGVVIAVAPDVKTLKPGDRVAIEPNIICNKCEPCLTGRYNGCEAVEFLSTPPVDGLLRRYVNHPAIWCHKIGDMSFEDGALLEPLSVALAGMDRAGVRLGDPVLVAGAGPIGLVTLLCVRAAGATPIVITDIDEGRLRFAKELVPEVRTYRVQTGLSAEENAAGILDALNDGNGSAPDAIRPRVAMECTGVESSVASAIWSVKFGGKVFVIGVGKNEMKVPFMRLSTWEIDLQYQYRYCNTWPKAIRLVKNGVINLKKLVTHRFPLEDAVKAFETAANPKTGAIKVQIMSSEEDIKAASGVNGASN,seq_f01f72aae3f00fdb,nicotinate +fold2_MD_idx004885,test,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MTQAVDIGTIQTLIRLEVPDQVPLTGSIPYDALVKKLKTPVDPELLQRLIRFTRLVGFLDEDAEGAVKHSPMSAIFVNDPDTAGQARFMADFGIRPCSFIYESIKLDPSGEAARQGPLALMAREPGAREGPTFFEVLEKDPVNRKRWHDGMAVHNDSMVRHVAGAYDWGTVQSLVDIGGSEGHVAAVIVNAFPHIQITVQDLPEIIEKARQRGDRHPNIIFEEHDFFTPQPRIADAYFLRLILHDWNDADCTRIVRQISSALRPGARLLIMDAVLPEPGEGSLQSERRLRRSDIGMYTLFSAKERSLAQMRRLVEDCDSRLRFEKLYTPPGSHASMLSWICE,seq_f4bba33f0f2c9ebb,s-adenosyl-l-methionine +fold2_MD_idx004888,test,Cc1cc([O-])cc2c(C(=O)O)c(O)ccc12,MGKRAAHIGLAALADLATPMAVRVAATLRVADHIAAGHRTAAEIASAAGAHADSLDRLLRHLVAVGLFTRDGQGVYGLTEFGEQLRDDHAAGKRKWLDMNSAVGRGDLGFVELAHSIRTGQPAYPVRYGTSFWEDLGSDPVLSASFDTLMSHHLELDYTGIAAKYDWAALGHVVDVGGGSGGLLSALLTAHEDLSGTVLDLQGPASAAHRRFLDTGLSGRAQVVVGSFFDPLPAGAGGYVLSAVLHDWDDLSAVAILRRCAEAAGSGGVVLVIEAVAGDEHAGTGMDLRMLTYFGGKERSLAELGELAAQAGLAVRAAHPISYVSIVEMTAL,seq_64da21d93b39ef33,s-adenosyl-l-methionine +fold2_MD_idx004902,test,CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3,MSETELRKRQAQFTRELHGDDIGKKTGLSALMSKNNSAQKEAVQKYLRNWDGRTDKDAEERRLEDYNEATHSYYNVVTDFIEYGWGSSFHFSRFYKGESFAASIARHEHYLAYKAGIQRGDLVLDVGCGVGGPAREIARFTGCNVIGLNNNDYQIAKAKYYAKKYNLSDQMDFVKGDFMKMDFEENTFDKVYAIEATCHAPKLEGVYSEIYKVLKPGGTFAVYEWVMTDKYDENNPEHRKIAYEIELGDGIPKMFHVDVARKALKNCGFEVLVSEDLADNDDEIPWYYPLTGEWKYVQNLANLATFFRTSYLGRQFTTAMVTVMEKLGLAPEGSKEVTAALENAAVGLVAGGKSKLFTPMMLFVARKPENAETPSQTSQEATQ,seq_b6fe57f0d8ac2200,d-serine +fold2_MD_idx004907,test,N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21,MPVAGSELPRRPLPPAAQERDAEPRPPHGWLQYLGQIQHILRCGVRKDDRTGTGTLSVFGMQARYSLRDEFPLLTTKRVFWKGVLEELLWFIKGSTNAKELSSKGVKIWDANGSRDFLDSLGFSTREEGDLGPVYGFQWRHFGAEYRDMESDYSGQGVDQLQRVIDTIKTNPDDRRIIMCAWNPRDLPLMALPPCHALCQFYVVNSELSCQLYQRSGDMGLGVPFNIASYALLTYMIAHITGLKPGDFIHTLGDAHIYLNHIEPLKIQLQREPRPFPKLRILRKVEKIDDFKAEDFQIEGYNPHPTIKMEMAV,seq_72ef3e12ac0fbdb5,"5,6,7,8-tetrahydrofolate" +fold2_MD_idx004908,test,O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1,MPVAGSELPRRPLPPAAQERDAEPRPPHGWLQYLGQIQHILRCGVRKDDRTGTGTLSVFGMQARYSLRDEFPLLTTKRVFWKGVLEELLWFIKGSTNAKELSSKGVKIWDANGSRDFLDSLGFSTREEGDLGPVYGFQWRHFGAEYRDMESDYSGQGVDQLQRVIDTIKTNPDDRRIIMCAWNPRDLPLMALPPCHALCQFYVVNSELSCQLYQRSGDMGLGVPFNIASYALLTYMIAHITGLKPGDFIHTLGDAHIYLNHIEPLKIQLQREPRPFPKLRILRKVEKIDDFKAEDFQIEGYNPHPTIKMEMAV,seq_72ef3e12ac0fbdb5,d-serine +fold2_WT_idx004912,test,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,MKRLEGKVAIVTSSTRGIGRASAEALAKEGALVYLAARSEELANEVIADIKKQGGVAKFVYFNAREEETYTSMVEKVAEAEGRIDILVNNYGGTNVNLDKNLTAGDTDEFFRILKDNVQSVYLPAKAAIPHMEKVGGGSIVNISTIGSVVPDISRIAYCVSKSAINSLTQNIALQYARKNIRCNAVLPGLIGTRAALENMTDEFRDSFLGHVPLNRVGRPEDIANAVLYYASDDSGYVTGMIHEVAGGFALGTPQYSEYCPR,seq_989f4cdc959120cc,"5,6,7,8-tetrahydrofolate" +fold2_MD_idx004913,test,N[C@@H](CCS)C(=O)O,MAPIAGKKAKRGILERLNAGKVVIGDGGFVFALEKRGYVKAGPWTPEAAVEHPEAVRQLHREFLRAGSNVMQTFTFYASEDKLENRGNYVAEKISGQKVNEAACDIARQVADEGDALVAGGVSQTPSYLSCKSETEVKKIFHQQLEVFMKKNVDFLIAEYFEHVEEAVWAVEALKTSGKPIAATMCIGPEGDLHGVSPGECAVRLVKAGAAIVGVNCHFDPSTSLQTIKLMKEGLEAARLKAYLMSHALAYHTPDCGKQGFIDLPEFPFGLEPRVATRWDIQKYAREAYNLGVRYIGGCCGFEPYHIRAIAEELAPERGFLPPASEKHGSWGSGLDMHTKPWIRARARKEYWQNLRIASGRPYNPSMSKPDAWGVTKGAAELMQQKEATTEQQLRALFEKQKFKSAQ,seq_75fb31f96abb6d22,"5,6,7,8-tetrahydrofolate" +fold2_MD_idx004922,test,C[N+](C)(C)CC(=O)[O-],MAPIAGKKAKRGILERLNAGEVVIGAGGFVFALEKRGYVKAGPWTPEAAVEHPEAVRQLHREFLRAGSNVMQTFTFYASEDKLENRGNYVAEKISGQKVNEAACDIARQVADEGDALVAGGVSQTPSYLSCKSETEVKKIFHQQLEVFMKKNVDFLIAEYFEHVEEAVWAVEALKTSGKPIAATMCIGPEGDLHGVSPGECAVRLVKAGAAIVGVNCHFDPSTSLQTIKLMKEGLEAARLKAYLMSHALAYHTPDCGKQGFIDLPEFPFGLEPRVATRWDIQKYAREAYNLGVRYIGGCCGFEPYHIRAIAEELAPERGFLPPASEKHGSWGSGLDMHTKPWIRARARKEYWQNLRIASGRPYNPSMSKPDAWGVTKGAAELMQQKEATTEQQLRALFEKQKFKSAQ,seq_2a1010665edbcb1e,carbamoyl phosphate +fold2_WT_idx004926,test,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C,MGFLNGKTVIVTGGGRSVLSDGRCGSIGYGIVTAFAKEGANIVITGRNVKKLEDAKEEIERLYGVKVLPVRADVSAGGDNKAVVDEVIKQTIDTFGRIDVLVNNAQASASGVTLEDHTTEQFDLAIYSGLYATFYYMQACLPYLKETKGSVINFASGAGLFGNYGQCAYAAAKEGVRGLTRVAATEWGQFGINVNIICPLAWTAQLENFEKAYPEAFKENVKMPPAGHYGDAEKEIGRVCVQLASPDFKYMSGETITLEGGMGLRP,seq_aace501cb10d65be,carbamoyl phosphate +fold2_MD_idx004946,test,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MGKKSRVKTQKSGTGATATVSPKEILNLTSELLQKCSSPAPGPGKEWEEYVQIRTLVEKIRKKQKGLSVTFDGKREDYFPDLMKWASENGASVEGFEMVNFKEEGFGLRATRDIKAEELFLWVPRKLLMTVESAKNSVLGPLYSQDRILQAMGNIALAFHLLCERASPNSFWQPYIQTLPSEYDTPLYFEEDEVRYLQSTQAIHDVFSQYKNTARQYAYFYKVIQTHPHANKLPLKDSFTYEDYRWAVSSVMTRQNQIPTEDGSRVTLALIPLWDMCAHTNGLITTGYNLEDDRCECVALQDFRAGEQIYIFYGTRSNAEFVIHSGFFFDNNSHDRVKIKLGVSKSDRLYAMKAEVLARAGIPTSSVFALHFTEPPISAQLLAFLRVFCMTEEELKEHLLGDSAIDRIFTLGNSEFPVSWDNEVKLWTFLEDRASLLLKTYKTTIEEDKSVLKNHDLSVRAKMAIKLRLGEKEILEKAVKSAAVNREYYRQQMEEKAPLPKYEESNLGLLESSVGDSRLPLVLRNLEEEAGVQDALNIREAISKAKATENGLVNGENSIPNGTRSENESLNQESKRAVEDAKGSSSDSTAGVKE,seq_b87c71bb06d40350,l-ornithine +fold2_MD_idx004947,test,N[C@@H](CO)C(=O)O,MAAPVNKAPRDADLWSLHEKMLAQPLKDNDVEVYNIIKKESNRQRVGLELIASENFASRAVLEALGSCLNNKYSEGYPGQRFYGGTEFIDELEVLCQKRALQVYGLDPECWGVNVQPYSGSPANFAVYTALVEPHGRIMGLDLPDGGHLTHGFMTDKKKISATSIFFESMPYKVNPDTGYINYDQLEENARLFHPRLIIAGTSCYSRNLDYARLRKIADDNGAYLMADMAHISGLVAAGVVPSPFEHCHVVSTTTHKTLRGCRAGMIFYRKGVRSVDPKTGKETRYNLESLINSAVFPGLQGGPHNHAIAGVAVALKQAMTPEFRAYQRQVVANCRALAEALMGLGYRVVTGGSDNHLILVDLRSKGTDGGRAEKVLEACSIACNKNTCPGDKSALRPSGLRLGTPALTSRGLLEEDFRKVAHFIHRGIELTLQIQDAVGVKATLKEFMEKLAGAEEHQRAVTALRAEVESFATLFPLPGLPGF,seq_580c98f1337c421e,l-ornithine +fold2_MD_idx004950,test,O=C(CO)[C@@H](O)[C@H](O)COP(=O)(O)O,MSSVDQKAISTIRLLAVDAVAAANSGHPGAPLGLAPAAHAVFKKMRFNPKDTKWINRDRFVLSNGHACALLYSMLVLYGYDLTVEDLKKFRQLGSKTPGHPENTDVPGAEVTTGPLGQGICNGVGIALAQAQFAATYNKPDFPISDSYTYVFLGDGCLMEGVSSEASSLAGHLQLGNLIAFWDDNKISIDGSTEVAFTEDVIARYKSYGWHIVEVSDADTDITAIAAAIDEAKKVTNKPTLVRLTTTIGFGSLAQGTHGVHGAPLKADDIKQLKTKWGFNPEESFAVPAEVTASYNEHVAENQKIQQQWNELFAAYKQKYPELGAELQRRLDGKLPENWDKALPVYTPADAAVATRKLSEIVLSKIIPEVPEIIGGSADLTPSNLTKAKGTVDFQPAATGLGDYSGRYIRYGVREHAMGAIMNGIAAFGANYKNYGGTFLNFVSYAAGAVRLSALSEFPITWVATHDSIGLGEDGPTHQPIETLAHFRATPNISVWRPADGNETSAAYKSAIESTHTPHILALTLQNLPQLEGSSIEKASKGGYTLVQQDKADIIIVATGSEVSLAVDALKVLEGQGIKAGVVSLPDQLTFDKQSEEYKLSVLPDGVPILSVEVMSTFGWSKYSHQQFGLNRFGASGKAPEIFKLFEFTPEGVAERAAKTVAFYKGKDVVSPLRSAF,seq_21107bc2f909f128,phosphate +fold2_WT_idx004951,test,O=C(c1ccccc1)c1ccncc1,MSSCSRVALVTGANKGIGFAITRDLCSKFSGDVVLTARDEARGKAAVQQLQAEGLSPRFHQLDIDDLQSIRALRDFLLKEYGGLDVLINNAGIAFKNADPTPFHIQAEVTMKTNFFGTQDVCTELLPLIKPQGRVVNVSSMLSLRALKNCSPELQQKFRSDTITEEELVGLMNKFVEDTKRGMHEKEGWPNSAYGVTKIGVTVLSRIHARELSQQRRADKILLNACCPGWVRTDMAGPKATKSPEEGAETPVYLALLPPDAEGPHGQFVQEKKVEQW,seq_030ee6937b47b292,phosphate +fold2_WT_idx004952,test,O=C(c1ccccc1)c1ccncc1,MPSCSRVALVTGANKGIGFAITRELCSKFSGDVVLTARDEARGKAAVQQLQAEGLSPRFHQLDIDDLQSIRALRDFLLKEYGGLDVLINNAGIAFKNADPTPFHIQAEVTMKTNFFGTQDVCTELLPLIKPQGRVVNVSSMESLRALKNCSLELQQKFRSDTITEEELVGLMNKFVEDTKKGMHEKEGWPNSAYGVTKIGVTVLSRIHARKLSQQRRDDKILLNACCPGWVRTDMAGPKAPKSPEEGAETPVYLALLPPGAEGPHGQFVQEKKVEQW,seq_1da82da9d65cf4d5,phosphate +fold2_WT_idx004960,test,O=C1C(=O)c2ccccc2-c2ccccc21,METTYALVTGGSRGIGRATVLRFAREGWSVVIAYKSRADLAEKTAEEARRLGSPEAYTVRVDVGDPDSVTEMSSRVGELIPHLNVLVNAAGVLQLGGIEETSISEWEETLRVNLTGVYLVTKLLLPLLRKAKWASIVNVASIAGETGNVVAGVAYSASKAGVIGLTKRLAVQLAGYGIRVNAVAPSFVETDMTRSFLDTPEKRERIASLHPLKIILKPEDVAEAILFLADPRRSRGITGHVLSINAGRRT,seq_cb19956302595dc0,carbamoyl phosphate +fold2_MD_idx004960,test,CC(=O)C(=O)[O-],MSTDTAPAQTMHAGRLIARRLKASGIDTVFTLSGGHLFSIYDGCREEGIRLIDTRHEQTAAFAAEGWSKVTRVPGVAALTAGPGITNGMSAMAAAQQNQSPLVVLGGRAPALRWGMGSLQEIDHVTFVAPVARFAATAQSAENAGLLVDQALQAAVSAPSGVAFVDFPMDHAFSMSSDNGRPGALTELPAGPTPAGDALDRAAGLLSTAQRPVIMAGTNVWWGHAEAALLRLVEERHIPVLMNGMARGVVPADHRLAFSRARSKALGEADVALIVGVPMDFRLGFGGVFGSTTQLIVADRVEPAREHPRPVAAGLYGDLTATLSALAGSGGTDHQGWIEELATAETMARDLEKAELVDDRIPLHPMRVYAELAALLERDALVVIDAGDFGSYAGRMIDSYLPGCWLDSGPFGCLGSGPGYALAAKLARPQRQVVLLQGDGAFGFSGMEWDTLVRHNVAVVSVIGNNGIWGLEKHPMEALYGYSVVAELRPGTRYDEVVRALGGHGELVSVPAELRPALERAFASGLPAVVNVLTDPSVAYPRRSNLA,seq_3661f4c3f16c45e0,carbamoyl phosphate +fold2_MD_idx004965,test,CC(=O)C(=O)[O-],MSKKGSDIIVESLINHEVPYIFGIPGAKIDGVFDALVDKGPELILARHEQNAAFMAQGIGRLTGEPGLVIATSGPGASNLATGLVTATAEGDPVLALAGQVKRSDLSKLTRQSMNNAALFSPITKFSTEIQDPETLSENIANAYRIAKTAKKGATFLSIPQDVTDSPVTGEAIKPLSAPKLGHASAGTIAALAERIKQAKLPVLLLGMRASARKVTAAIRELVAITGLPVVETFQGAGIISKELEEHFFGRVGLFRNQPGDRLLKRSDLVIAIGYDPIEYEARNWNAEKDARVIVIDEVQMEIDQYMQPEEELIGDMSKNILKLSEAFSEPILTEDAQDYLETLQEKLTIKEVKTSTIENRLHPLEIVQTLQEKTTNEMTVTVDVGSHYIWMARHFRSYEPRHLLFSNGMQTLGVALPWAISAALVRPNTQIISVSGDGGFLFSAQELETAVRLKQNIVHIIWNDGSYDMVKFQEEMKYNRSSGVDFGPVDFVKYAEAFGAKGVRVHSQAEFAAALEEGMQTEGPVIIDVPVDYSDNQELGKTLLPDQLY,seq_980171d924191402,thiamine diphosphate +fold2_MD_idx004973,test,O=C[C@H](O)COP(=O)(O)O,MNELPGTSDTPLLDQIHGPKDLKRLSREQLPALTEELRGEIVRVCSRGGLHLASSLGAVDIITALHYVLDSPRDRILFDVGHQAYAHKILTGRRDQMADIKKEGGISGFTKVSESEHDAITVGHASTSLANALGMALARDAQGKDFHVAAVIGDGSLTGGMALAALNTIGDMGRKMLIVLNDNEMSISENVGAMNKFMRGLQVQKWFQEGEGAGKKAVEAVSKPLADFMSRAKNSTRHFFDPASVNPFAAMGVRYVGPVDGHNVQELVWLLERLVDLDGPTILHIVTTKGKGLSYAEADPIYWAGPAKFDPATGEYVPSSAYSWSAAFGEAVTEWAKTDPRTFVVTPAMREGSGLVEFSRVHPHRYLDVGIAEEVAVTTAAGMALQGMRPVVAIYSTFLQRAYDQVLHDVAIEHLNVTFCIDRAGIVGADGATHNGVFDLSFLRSIPGVRIGLPKDAAELRGMLKYAQTHDGPFAIRYPRGNTAQVPAGTWPDLKWGEWERLKGGDDVVILAGGKALDYALKAAEDLPGVGVVNARFVKPLDEEMLREVGGRARALITVEDNTVVGGFGGAVLEALNSMNLHPTVRVLGIPDEFQEHATAESVHARAGIDAPAIRTVLAELGVDVPIEV,seq_c2526b70a2766ddb,acetyl-coa +fold2_WT_idx004978,test,O=C1Nc2ccccc2C1=O,MSSCSRVALVTGANKGIGFAITRDLCSKFSGDVVLTARDEARGKAAVQQLQAEGLSPRFHQLDIDDLQSIRALRDFLLKEYGGLDVLINNAGIAFKNADPTPFHIQAEVTMKTNFFGTQDVCTELLPLIKPQGRVVNVSSMLSLRALKNCSPELQQKFRSDTITEEELVGLMNKFVEDTKRGMHEKEGWPNSAYGVTKIGVTVLSRIHARELSQQRRADKILLNACCPGWVRTDMAGPKATKSPEEGAETPVYLALLPPDAEGPHGQFVQEKKVEQW,seq_030ee6937b47b292,d-glucosamine 1-phosphate +fold2_MD_idx004983,test,O=C[C@H](O)COP(=O)(O)O,MNELPGTSDTPLLDQIHGPKDLKRLSREQLPALTEELRGEIVRVCSRGGLHLASSLGAVDIITALHYVLDSPRDRILFDVGHQAYAHKILTGRRDQMADIKKEGGISGFTKVSESEHDAITVGHASTSLANALGMALARDAQGKDFHVAAVIGDGSLTGGMALAALNTIGDMGRKMLIVLNDNEMSISENVGAMNKFMRGLQVQKWFQEGEGAGKKAVEAVSKPLADFMSRAKNSTRHFFDPASVNPFAAMGVRYVGPVDGHNVQELVWLLERLVDLDGPTILHIVTTKGKGLSYAEADPIYWHGPAKFDPATGEYVPSSAYSWSAAFGEAVTEWAKTDPRTFVVTPAMREGSGLVEFSRVHPHRYLDVGIAEEVAVTTAAGMALQGMRPVVAIFSTFLQRAYDQVLHDVAIEHLNVTFCIDRAGIVGADGATHNGVFDLSFLRSIPGVRIGLPKDAAELRGMLKYAQTHDGPFAIRYPRGNTAQVPAGTWPDLKWGEWERLKGGDDVVILAGGKALDYALKAAEDLPGVGVVNARFVKPLDEEMLREVGGRARALITVEDNTVVGGFGGAVLEALNSMNLHPTVRVLGIPDEFQEHATAESVHARAGIDAPAIRTVLAELGVDVPIEV,seq_b9d982a78d8f292d,d-glucosamine 1-phosphate +fold2_MD_idx004985,test,CC(=O)C(=O)[O-],MNELPGTSDTPLLDQIHGPKDLKRLSREQLPALTEELRGEIVRVCSRGGLHLASSLGAVDIITALHYVLDSPRDRILFDVGHQAYAHKILTGRRDQMADIKKEGGISGFTKVSESEHDAITVGHASTSLANALGMALARDAQGKDFHVAAVIGDGSLTGGMALAALNTIGDMGRKMLIVLNDNEMSISENVGAMNKFMRGLQVQKWFQEGEGAGKKAVEAVSKPLADFMSRAKNSTRHFFDPASVNPFAAMGVRYVGPVDGHNVQELVWLLERLVDLDGPTILHIVTTKGKGLSYAEADPIYWHGPAKFDPATGEYVPSSAYSWSAAFGEAVTEWAKTDPRTFVVTPAMREGSGLVEFSRVHPHRYLDVGIAEEVAVTTAAGMALQGMRPVVAIYSTFLQRAYDQVLHDVAIEHLNVTFCIDRAGIVGADGATKNGVFDLSFLRSIPGVRIGLPKDAAELRGMLKYAQTHDGPFAIRYPRGNTAQVPAGTWPDLKWGEWERLKGGDDVVILAGGKALDYALKAAEDLPGVGVVNARFVKPLDEEMLREVGGRARALITVEDNTVVGGFGGAVLEALNSMNLHPTVRVLGIPDEFQEHATAESVHARAGIDAPAIRTVLAELGVDVPIEV,seq_fc2cbaa437fb2b41,d-glucosamine 1-phosphate +fold2_WT_idx004991,test,CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O,MGELRVRSVLVTGANRGIGLGFVQHLLALSNPPEWVFATCRDPKGQRAQELQKLASKHPNLVIVPLEVTDPASIKAAAASVGERLKGSGLNLLINNAGIARANTIDNETLKDMSEVYTTNTIAPLLLSQAFLPMLKKAAQENPGSGLSCSKAAIINISSTAGSIQDLYLWQYGQALSYRCSKAALNMLTRCQSMGYREHGIFCVALHPGWVKTDMGGTLEDKSRVTVDESVGGMLKVLSNLSEKDSGAFLNWEGKVMAW,seq_4166ee197418a66a,acetyl-coa +fold2_MD_idx004995,test,O=C(O)CCC(=O)C(=O)O,MSVSAFNRRWAAVILEALTRHGVRHICIAPGSRSTPLTLAAAENSAFIHHTHFDERGLGHLALGLAKVSKQPVAVIVTSGTAVANLYPALIEAGLTGEKLILLTADRPPELIDCGANQAIRQPGMFASHPTHSISLPRPTQDIPARWLVSTIDHALGTLHAGGVHINCPFAEPLYGEMDDTGLSWQQRLGDWWQDDKPWLREAPRLESEKQRDWFFWRQKRGVVVAGRMSAEEGKKVALWAQTLGWPLIGDVLSQTGQPLPCADLWLGNAKATSELQQAQIVVQLGSSLTGKRLLQWQASCEPEEYWIVDDIEGRLDPAHHRGRRLIANIADWLELHPAEKRQPWCVEIPRLAEQAMQAVIARRDAFGEAQLAHRICDYLPEQGQLFVGNSLVVKLIDALSQLPAGYPVYSNKGASGIDGLLSTAAGVQRASGKPTLAIVGDLSALYDLNALALLRQVSAPLVLIVVNNNGGQIFSLLPTPQSERERFYLMPQNVHFEHAAAMFELKYHRPQNWQELETAFADAWRTPTTTVIEMVVNDTDGAQTLQQLLAQVSHL,seq_996aa79bf169e01a,acetyl-coa +fold2_MD_idx005012,test,C=COC(C)=O,MAGSTEFVVRSLERVMVAPSQPSPKAFLQLSTLDNLPGVRENSFNTLLVYNASDRVSADPAKVIRQALSKVLVYYSPFAGRLRKKENGDLEVECTGEGALFVEAMADTDLSVLGDLDDYSPSHEQLLFCLPPDTDIEDIHPLVVQVTRFTCGGFVVGMSFCHGICDGLGAGQFLIAMGEMARGEIKPSSEPIWKRELLKPEDPLYRFQYYHFRLIRPPSTFGKIVQGSLVITSETINCIKQCLREESKEFCSAFEVVSALAWIARTRALQIPHSENVKLIFAMDMRKLFNPPLSKGYYGNFVGTVCAMDNVKDLLSGSLLRVVRIIKKAKVSLNEHFTSTIVTPRSGSDESVNYENIVGFGDRRRLGFDEVDFGWGHADNVSLMQHGLKRVSVVQSYFLFIRPPKNNPDGIKILSFMPPSIVKSFKFEMETMTNKYVTKP,seq_0ff3740013f44cff,benzoyl-coa +fold2_WT_idx005014,test,COc1cc(/C=C/CO)ccc1O,MGSVEGERTTVGWAARDPSGTLSPYTFNLRNTGPDDVYIKVHYCGICHSDLHQIKNDLGMSNYPMVPGHEVVGEVIEVGSNVTKFKVGEVVGAGLIVGSCRNCRACKSDIEQYCAKKIWNCNDVYTDGKPTQGGFAETMVVNQNFVVKIPEGMSPEQVAPLLCAGVTVYSPLSHFGLKESGLRGGILGLGGVGHMGVKIAKAMGHNVTVISSSEKKKQEALEHLGADDYVVSSDETQMQKIADSLDYIIDTVPVGHPLEPYLSLLKVDGKLILMGVINTPLQFVSPMVMLGRKTITGSFIGSIKETEEMLGFWKEKGLSSMIEVVKMDYINKAFERLEKNDVRYRFVVDVAGSKLDQ,seq_f23533f5d34e1e89,benzyl alcohol +fold2_WT_idx005017,test,COc1cc(/C=C/CO)ccc1O,MGSLASERTVVGWAARDAAGHLSPYTYTVRNTGPEDVVVKVLYCGICHTDIHQAKNHLGASKYPMVPGHEVVGEVVEVGPEVSKHRVGDVVGVGVIVGCCRECRPCKANVEQYCNKRIWSYNDVYTDGRPTQGGFASTMVVDQKFVVPIPAGLAPEQAAPLLCAGVTVYSPLKHFGLTAPGLRGGILGLGGVGHMGVKVAKALGHHVTVISSSSRKRAEAMDDLGADAYLVSSDAGAMAAAADSLDYIIDTVPVHHPLEPYLALLRLDGKHVLLGVVGEPLSFVSPMVMLGRKSVTGSFIGSVDETAELLRFCVDKGLTSQIEVVKMGYVNEALERLERNDVRYRFVVDVAGSNIEEQAAAAGAPAN,seq_cc561359f4f2681a,cinnamoyl-coa +fold2_WT_idx005029,test,COc1cc(/C=C/C=O)ccc1O,MSKSPEEEHPVKAFGWAARDQSGHLSPFNFSRRATGEEDVRFKVLYCGICHSDLHSIKNDWGFSMYPLVPGHEIVGEVTEVGSKVKKVNVGDKVGVGCLVGACHSCESCANDLENYCPKMILTYASIYHDGTITYGGYSDHMVANERYIIRFPDNMPLDGGAPLLCAGITVYSPLKYFGLDEPGKHIGIVGLGGLGHVAVKFAKAFGSKVTVISTSPSKKEEALKNLGADSFLVSRDQEQMQAAAGTLDGIIDTVSAVHPLLPLFGLLKSHGKLILVGAPEKPLELPAFSLIAGRKIVAGSGIGGMKETQEMIDFAAKHNITADIEVISTDYLNTAMERLAKNDVRYRFVIDVGNTLAATKP,seq_bc3a11ba9a551e6d,acetyl-coa +fold2_MD_idx005031,test,CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](C)[C@@H](N)[C@@H]1O,MSKAVKRLFDIIASASGLIVLSPVFLVLIYLIRKNLGSPVFFIRERPGKDGKPFKMVKFRSMRDALDSDGIPLPDSERLTDFGKKLRATSLDELPELWNVLKGEMSLVGPRPLLMQYLPLYNKFQNRRHEMKPGITGWAQVNGRNALSWDEKFSCDVWYTDNFSFWLDMKILFLTVKKVLIKEGISAQGEATMPPFAGNRKLAVIGAGGHGKVVAELAAALGTYGEIVFLDDRTQGSVNGFPVIGTTLLLENSLSPEQFDITVAVGNNRIRRQITENAAALGFKLPVLIHPDATVSPSAIIGQGSVVMAKAVVQAGSVLKDGVIVNTAATVDHDCLLDAFVHISPGAHLSGNTRIGEESRIGTGACSRAQTTVGSGVTAGAGAVIVCDIPDGMTVAGNPAKPLTGKNPKTGTA,seq_d0109be0b43e366f,malonyl-coa +fold2_MD_idx005032,test,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CC(=O)O,MAPAMEYSTQNGQGEGKKRASVLAIGTTNPEHFILQEDYPDFYFRNTNSEHMTELKEKFKRICVKSHIRKRHFYLTEEILKENQGIATYGAGSLDARQRILETEVPKLGQEAALKAIAEWGQPISKITHVVFATLSGFMMPGADYVITRLLGLNRTVRRVMLYNQGCFAGGTALRVAKDLAENNEGARVLVVCAENTAMTFHAPNESHLDVIVGQAMFSDGAAALIIGACPDVASGERAVFNILSASQTIVPGSDGAITAHFYEMGMSYFLKEDVIPLFRDNIAAVMEEAFSPLGVSDWNSLFYSIHPGGRGIIDGVAGNLGIKDENLVATRHVLGEYGNMGSACVMFILDELRKSSKVNGKPTTGDGKEFGCLIGLGPGLTVEAVVLQSVPILQ,seq_77b43e8c24411d7b,2-methylmalonyl-coa +fold2_WT_idx005033,test,COc1cc(/C=C/C=O)ccc1O,MDMEQGCKTAHGWAARDASGHLSPYSFSARIQGDADVTIKVLFCGICHTDLHVIKNEWGNAMYPVVPGHEVVGVVTDVGHGVTKFKAGDTVGVGYFVDSCRTCESCSTGHENYCPDLVLTSNGVDHHHHGATTKGGFSDVLVVSQDFVVRVPESLPLDGAAPLLCAGVTVYSPMAQYALNEPGKHLGVVGLGGLGHMAVKFAKAFGMTVTVISSSPGKRDEALGRLGADAFLVSHDAAQMKAAAATLDGIIDTVSAGHQIVPLLALLKPMGQMVVVGAPSTPLELPAYAIITGGKRVAGNGVGSVADCQAMLDFAGEHGVTADIEVVQMDYVNTAIERLEKNDVRYRFVIDVAGSKMEETVA,seq_e51baec14c4ce52b,propanoyl-coa +fold2_MD_idx005034,test,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CC(=O)O,MATLCRPSVSVPEHVITMEETLELARRRHTDHPQLPLALRLIENTGVRTRHIVQPIEDTLEHPGFEDRNKVYEREAKSRVPAVIQRALDDAELLATDIDVIIYVSCTGFMMPSLTAWLINEMGFDSTTRQIPIAQLGCAAGGAAINRAHDFCTAYPEANALIVACEFCSLCYQPTDLGVGSLLCNGLFGDGIAAAVVRGRGGTGVRLERNGSYLIPKTEDWIMMDVKATGFHFLLDKRVPATMEPLAPALKELAGEHGWDASDLDFYIVHAGGPRILDDLSTFLEVDPHAFRFSRATLTEYGNIASAVVLDALRRLFDEGGVEEGARGLLAGFGPGITAEMSLGCWQTADVRRGIRQDVTRTAARGVSRRVRQA,seq_461381d0b2ac5beb,acetyl-coa +fold2_MD_idx005050,test,O=C(O)[C@@H]1CCN1,MDAESIEWKLTANLRNGPTFFQPLADSIEPLQFKLIGSDTVATAFPVFDTKYIPDSLINYLFKLFNLEIESGKTYPQLHSLTKQGFLNYWFHSFAVVVLQTDEKFIQDNQDWNSVLLGTFYIKPNYAPRCSHNCNAGFLVNGAHRGQKVGYRLAQVYLNWAPLLGYKYSIFNLVFVTAQASWKIWDKLNFQRIGLVPHAGILNGFSEPVDAIIYGKDLTKIEPEFLSME,seq_bbb6f653ef11c43c,l-serine +fold2_MD_idx005056,test,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MDAESIEWKLTANLRNGPTFFQPLADSIEPLQFKLIGSDTVATAFPVFDTKYIPDSLINYLFKLFNLEIESGKTYPQLHSLTKQGFLNYWFHSFAVVVLQTDEKFIQDNQDWNSVLVGTFYIKPNYAPRCSHNCNAGFLVNGAHRGQKVGYRLAQVYLNWAPLLGYKYSIFNLVFVTNQASWKIWDKLNFQRIGLVPHAGILNGFSEPVDAIIYGKDLTKIEPEFLSME,seq_b9e212f4d388192a,coenzyme a +fold2_MD_idx005059,test,O=C(O)[C@@H]1CCN1,MDAESIEWKLTANLRNGPTFFQPLADSIEPLQFKLIGSDTVATAFPVFDTKYIPDSLINYLFKLLNLEIESGKTYPQLHSLTKQGFLNYWFHSFAVVVLQTDEKFIQDNQDWNSVLLGTFYIKPNYAPRCSHNCNAGFLVNGAHRGQKVGYRLAQVYLNWAPLLGYKYSIFNLVFVTNQASWKIWDKLNFQRIGLVPHAGILNGFSEPVDAIIYGKDLTKIEPEFLSME,seq_7c600b3a4c1e5288,o-acetyl-l-serine +fold2_WT_idx005061,test,OC1OC[C@@H](O)[C@H](O)[C@H]1O,MKVAVITGASRGIGEAIARALARDGYALALGARSVDRLEKIAHELMQEQGVEVFYHHLDVSKAESVEEFSKKVLERFGDVDVVVANAGLGYFKRLEELSEEEFHEMIEVNLLGVWRTLKAFLDSLKRTGGLALVTTSDVSARLIPYGGGYVSTKWAARALVRTFQIENPDVRFFELRPGAVDTYFGGSKPGKPKEKGYLKPDEIAEAVRCLLKLPKDVRVEELMLRSVYQRPEY,seq_55dd20d726dd9ae6,l-serine +fold2_MD_idx005062,test,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MDAESIEWKLTANLRNGPTFFQPLADSIEPLQFKLIGSDTVATAFPVFDTKYIPDSLINYLFRLLNLEIESGKTYPQLHSLTKQGFLNYWFHSFAVVVLQTDEKFIQDNQDWNSVLVGTFYIKPNYAPRCSHNCNAGFLVNGAHRGQKVGYRLAQVYLNWAPLLGYKYSIFNLVFVTNQASWKIWDKLNFQRIGLVPHAGILNGFSEPVDAIIYGKDLTKIEPEFLSME,seq_9556ed57444e9ed9,l-serine +fold2_MD_idx005064,test,O=C(O)[C@@H]1CCN1,MDAESIEWKLTANLRNGPTFFQPLADSIEPLQFKLIGSDTVATAFPVFDTKYIPDSLINYLFKLFNLEIESGKTYPQLHSLTKQGFLNYWFHSFAVVVLQTDEKFIQDNQDWNSVLLGTFYIKPNYAPRCSHNCNAGFLVNGAHRGQKVGYRLAQVYLNWAPLLGFKYSIFNLVFVTNQASWKIWDKLNFQRIGLVPHAGILNGFSEPVDAIIYGKDLTKIEPEFLSME,seq_53c65e627f35270b,l-serine +fold2_WT_idx005096,test,CCC=O,MSYRMFDYLVPNVNFFGPNAISVVGERCQLLGGKKALLVTDKGLRAIKDGAVDKTLHYLREAGIEVAIFDGVEPNPKDTNVRDGLAVFRREQCDIIVTVGGGSPHDCGKGIGIAATHEGDLYQYAGIETLTNPLPPIVAVNTTAGTASEVTRHCVLTNTETKVKFVIVSWRNLPSVSINDPLLMIGKPAALTAATGMDALTHAVEAYISKDANPVTDAAAMQAIRLIARNLRQAVALGSNLQARENMAYASLLAGMAFNNANLGYVHAMAHQLGGLYDMPHGVANAVLLPHVARYNLIANPEKFADIAELMGENITGLSTLDAAEKAIAAITRLSMDIGIPQHLRDLGVKEADFPYMAEMALKDGNAFSNPRKGNEQEIAAIFRQAF,seq_92a008f99aba56fe,acetyl phosphate +fold2_MD_idx005102,test,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CCC(=O)O,MPIRVPDELPAVNFLREENVFVMTTSRASGQEIRPLKVLILNLMPKKIETENQFLRLLSNSPLQVDIQLLRIDSRESRNTPAEHLNNFYCNFEDIQDQNFDGLIVTGAPLGLVEFNDVAYWPQLKQVLEWSKDHVTSTLFVCWAVQAALNILYGIPKQTRTEKLSGVYEHHILHPHALLTRGFDDSFLAPHSRYADFPAALIRDYTDLEILAETEEGDAYLFASKDKRIAFVTGHPEYDAQTLAQEFFRDVEAGLDPDVPYNYFPHNDPQNTPRASWRSHGNLLFTNWLNYYVYQITPYDLRHMNPTLD,seq_64f123b64bb5bd0d,tryptamine +fold2_WT_idx005104,test,O=C(O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MTTTPFNRLLLTGAAGGLGKVLRERLKGYAEVLRLSDISPMAPAAGPHEEVITCDLADKAAVHTLVEGVDAIIHFGGVSTEHAFEEILGPNICGVFHVYEAARKHGVKRIIFASSNHTIGFYRQDERIDAHAPRRPDSYYGLSKCYGEDVASFYFDRYGIETVSIRIGSSFPQPQNLRMLCTWLSYDDLVQLIERGLFTPGVGHTIVYGASDNRTVWWDNRHAAHLGYVPKDSSETFRAAVEAQPAPAADDPSMVYQGGAFAVAGPFN,seq_7b7e07dc3c492717,tryptamine +fold2_WT_idx005113,test,O=C([O-])[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O,MLNRLLVTGAAGGVGSAIRPHLGTLAHEVRLSDIVDLGAAEAHEEIVACDLADAQAVHDLVKDCDGIIHLGGVSVERPWNDILQANIIGAYNLYEAARNLGKPRIVFASSNHTIGYYPRTTRIDTEVPRRPDSLYGLSKCFGEDLASLYYHKFDIETLNIRIGSCFPKPKDARMMATWLSVDDFMRLMKRAFVAPKLGCTVVYGASANTESWWDNDKSAFLGWVPQDSSEIWREEIEQQAGEIDPDDPAVIYQGGKFVAAGHPDDAE,seq_aa80266d42fac29e,coenzyme a +fold2_WT_idx005127,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MDESSVCMNGNHGRSRWSLKGTTALVTGGSKGIGYATVEELAGLGATVYTCSRNENELQQCLEIWREKGFKVEGSICDLLVRTEHEKLMQTVADVFDGKLNILVNNAGVVIHKEAKDFTEKDYNIIMGTNFEAAYHLSQIAYPLLKASQNGNVIFLSSIAGFSALPSVSLYSASKGAINQMTKNLACEWAKDNIRVNSVAPGVIVTPLVEAAIKKNPQQKDEIDNFVVKTPMGRAGKPGEVAAVIAFLCFPAASYVTGQIIWADGGFTANGGF,seq_fe459ea83f4e6024,oxaloacetate +fold2_MD_idx005148,test,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS,MVTFLEKISERAKKLNKTIALPETEDIRTLQAAAKILERGIADIVLVGNEADIKALAGDLDLSKAKIVDPKTYEKKDEYINAFYELKKHKGITLENAAEIMSDYVYFAVMMAKLGEVDGVVSGAAHSSSDTLRPAVQIVKTAKGAALASAFFIISVPDCEYGSDGTFLFADSGMVEMPSVEDVANIAVISAKTFELLVQDVPKVAMLSYSTKGSAKSKLTEATIASTKLAQELAPDIAIDGELQVDAAIVPKVAASKAPGSPVAGKANVFIFPDLNCGNIAYKIAQRLAKAEAYGPITQGLAKPINDLSRGCSDEDIVGAVAITCVQAAAQDK,seq_b516d9b8b02f179e,udp-d-glucose +fold2_WT_idx005149,test,CC(C)[C@@H]1CC[C@@H](C)CC1=O,MADTFTQRYALVTGANKGIGFEICRQLASKGIVVILASRDEKRGLEARERLLKESRSISDGDVVFHQLDVVDPASVVVVADFIKTKFGRLDILAHPFHPKTNGKMIETLKDAKECIETNYYGTKRITEALIPLLQKSDSPTIVNVSSALSTLLLQPNEWAKGVFSSEDSSLNEEKVEEVLHEFHKDFIDGKLQQNNWPPNFAAYKVSKEAVNAYTRIIARKYPSFCINSVCPGFVRTDICYSLGQLSEAEGAEAPVKLALLPRGGPSGSFFFREEALSLY,seq_4ceeaf59032e4e7b,d-fructose +fold2_WT_idx005157,test,CCCCCCO,MATFVELSTKAKMPIVGLGTWKSPLGKVKEAVKVAIDAGYRHIDCAYVYQNEHEVGEAIQEKIQEKAVKREDLFIVSKLWPTFFERPLVRKAFEKTLKDLKLSYLDVYLIHWPQGFKSGDDLFPKDDKGNAIGGKATFLDAWEAMEELVDEGLVKALGVSNFSHFQIEKLLNKPGLKYKPVTNQVECHPYLTQEKLIQYCHSKGITVTAYSPLGSPDRPWAKPEDPSLLEDPKIKEIAAKHKKTAAQVLIRFHIQRNVIVIPKSVTPARIVENIQVFDFKLSDEEMATILSFNRNWRACNVLQSSHLEDYPFNAEY,seq_bb76652a33a599fb,maltose +fold2_MD_idx005167,test,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MTTSESPDAYTESFGAHTIVKPAGPPRVGQPSWNPQRASSMPVNRYRPFAEEVEPIRLRNRTWPDRVIDRAPLWCAVDLRAGNQALIDPMSPARKRRMFDLLVRMGYKEIEVGFPSASQTDFDFVREIIEQGAIPDDVTIQVLTQCRPELIERTFQACSGAPRAIVHFYNSTSILQRRVVFRANRAEVQAIATDGARKCVEQAAKYPGTQWRFEYSPESYTGTELEYAKQVCDAVGEVIAPTPERPIIFNLPATVEMTTPNVYADSIEWMSRNLANRESVILSLHPHNDRGTAVAAAELGFAAGADRIEGCLFGNGERTGNVCLVTLGLNLFSRGVDPQIDFSNIDEIRRTVEYCNQLPVHERHPYGGDLVYTAFSGSHQDAINKGLDAMKLDADAADCDVDDMLWQVPYLPIDPRDVGRTYEAVIRVNSQSGKGGVAYIMKTDHGLSLPRRLQIEFSQVIQKIAEGTAGEGGEVSPKEMWDAFAEEYLAPVRPLERIRQHVDAADDDGGTTSITATVKINGVETEISGSGNGPLAAFVHALADVGFDVAVLDYYEHAMSAGDDAQAAAYVEASVTIASPAQPGEAGRHASDPVTIASPAQPGEAGRHASDPVTSKTVWGVGIAPSITTASLRAVVSAVNRAAR,seq_feb0e306fa429689,dimboa +fold2_WT_idx005168,test,O=Cc1cccc([N+](=O)[O-])c1,MSIKLNSGYEMPLVGFGCWKVDNATCADTVYNAIKVGYRLFDAAMDYGNCKEIGEGINRALDEGLVARDELFITSKLWNSYHDPKNVELALKKVLSDMKLDYIDLFLIHFPIAFKFVPFEEKYPPAFYCGDGDNFHYEDVPLLETWKAMEKLTKGGKAKSIGISNFSAALIYDLLRGAEIKPAVLQIEHHPYLQQPRLIEYVQSQGIAITAYSSFGPQSFLELKHSKALDTPTLFEHKTITSIADKYKKTPAQVLLRWASQRDIAIIPKSNNPDRLLQNLEVNDFNLSKEDFDEISKLDQDLRFNNPWDWDTKNRIPIFA,seq_dbe3a4f449bfc498,diboa +fold2_WT_idx005169,test,O=CC(=O)C[C@H](O)[C@H](O)CO,MATFVELSTKAKMPIVGLGTWKSPLGKVKEAVKVAIDAGYRHIDCAYVYQNEHEVGEAIQEKIQEKAVKREDLFIVSKLWPTFFERPLVRKAFEKTLKDLKLSYLDVYLIHWPQGFKSGDDLFPKDDKGNAIGGKATFLDAWEAMEELVDEGLVKALGVSNFSHFQIEKLLNKPGLKYKPVTNQVECHPYLTQEKLIQYCHSKGITVTAYSPLGSPDRPWAKPEDPSLLEDPKIKEIAAKHKKTAAQVLIRFHIQRNVIVIPKSVTPARIVENIQVFDFKLSDEEMATILSFNRNWRACNVLQSSHLEDYPFNAEY,seq_bb76652a33a599fb,lacto-n-biose +fold2_WT_idx005175,test,O=CC(O)CO,MAHAPCFADAKTQSFKLLSGHSIPAVGLGTWKSGDKAGNAVYTAITEGGYRHIDTAAQYGVHEEVGNALQSALKAGINRKALFVTSKVWCEDLSPERVRPALKNTLEELQLDYLDLYLIHWPIHLKKGAHMPPEAGEVLEFDIGGVWREMEKLVKVGLVRDIGISNFTVKKLEKLLNFAEIKPSVCQMEMHPGWRKHKMFEICRKYGIHTTAYSPLGSSERDLLSDPTVLKIANKLNKSPGQLLVRWAVQRGTSVIPKSTNPERIKENIQVFGWEIPAEDFQILSSLSEQKRVLDGEDLFVNKTHGPFRSAAELWDGEV,seq_e909f99102f28f76,udp-n-acetyl-d-glucosamine +fold2_WT_idx005178,test,OC[C@@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,AHNIVLYTGAKMPILGLGTWKSPPGKVTEAVKVAIDLGYRHIDCAHVYQNENEVGLALQAKLQEKVVKREDLFIVSKLWCTYHDKDLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKDFFPLDEDGNVIPSEKDFVDTWTAMEELVDEGLVKAIGVSNFNHLQVEKILNKPGLKYKPAVNQIECHPYLTQEKLIQYCNSKGIVVTAYSPLGSPDRPWAKPEDPSILEDPRIKAIADKYNKTTAQVLIRFPIQRNLIVIPKSVTPERIAENFQVFDFELDKEDMNTLLSYNRDWRACALVSCASHRDYPFHEEF,seq_ea5e5aaba9c152dd,d-glucose +fold2_MD_idx005183,test,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MREWKIIDSTLREGEQFEKANFSTQDKVEIAKALDEFGIEYIEVTTPVASPQSRKDAEVLASLGLKAKVVTLIQCRLDAAKVAVETGVQGIDLLFGTSKYLRAAHGRDIPRIIEEAKEVIAYIREAAPHVEVRFSAEDTFRSEEQDLLAVYEAVAPYVDRVGLADTVGVATPRQVYALVREVRRVVGPRVDIEFHGHNDTGCAIANAYEAIEAGATHVDTTILGIGERNGITPLGGFLARMYTLQPEYVRRKYKLEMLPELDRMVARMVGVEIPFNNYITGETAFSHKAGMHLKAIYINPEAYEPYPPEVFGVKRKLIIASRLTGRHAIKARAEELGLHYGEEELHRVTQHIKALADRGQLTLEELDRILREWITA,seq_b7f40c87aeb6557c,udp +fold2_MD_idx005185,test,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MSVSEANGTETIKPPMNGNPYGPNPSDFLSRVNNFSIIESTLREGEQFANAFFDTEKKIQIAKALDNFGVDYIELTSPVASEQSRQDCEAICKLGLKCKILTHIRCHMDDARVAVETGVDGVDVVIGTSQYLRKYSHGKDMTYIIDSATEVINFVKSKGIEVRFSSEDSFRSDLVDLLSLYKAVDKIGVNRVGIADTVGCATPRQVYDLIRTLRGVVSCDIECHFHNDTGMAIANAYCALEAGATHIDTSILGIGERNGITPLGALLARMYVTDREYITHKYKLNQLRELENLVADAVEVQIPFNNYITGMCAFTHKAGIHAKAILANPSTYEILKPEDFGMSRYVHVGSRLTGWNAIKSRAERLNLHLTDAQAKELTVRIKKLADVRTLAMDDVDRVLREYHADLSDADRITKEASA,seq_f38cad12dcc5c141,maltotetraose +fold2_MD_idx005186,test,O=C(O)CCC(=O)C(=O)O,MSVSEANGTETIKPPMNGNPYGPNPSDFLSRVNNFSIIESTLREGEQFANAFFDTEKKIQIAKALDNFGVDYIELTSPVASEQSRQDCEAICKLGLKCKILTHIRCHMDDARVAVETGVDGVDVVIGTSQYLRKYSHGKDMTYIIDSATEVINFVKSKGIEVRFSSEDSFRSDLVDLLSLYKAVDKIGVNRVGIADTVGCATPRQVYDLIRTLRGVVSCDIQCHFHNDTGMAIANAYCALEAGATHIDTSILGIGERNGITPLGALLARMYVTDREYITHKYKLNQLRELENLVADAVEVQIPFNNYITGMCAFTHKAGIHAKAILANPSTYEILKPEDFGMSRYVHVGSRLTGWNAIKSRAEQLNLHLTDAQAKELTVRIKKLADVRTLAMDDVDRVLREYHADLSDADRITKEASA,seq_8de1e831e78dab89,l-rhamnose +fold2_WT_idx005190,test,CC(=O)C=O,MAHAPCFADAKTQSFKLLSGHSIPAVGLGTWKSGDKAGNAVYTAITEGGYRHIDTAAQYGVHEEVGNALQSALKAGINRKALFVTSKVWCEDLSPERVRPALKNTLEELQLDYLDLYLIHWPIHLKKGAHMPPEAGEVLEFDIGGVWREMEKLVKVGLVRDIGISNFTVKKLEKLLNFAEIKPSVCQMEMHPGWRKHKMFEICRKYGIHTTAYSPLGSSERDLLSDPTVLKIANKLNKSPGQLLVRWAVQRGTSVIPKSTNPERIKENIQVFGWEIPAEDFQILSSLSEQKRVLDGEDLFVNKTHGPFRSAAELWDGEV,seq_e909f99102f28f76,1-o-feruloyl-beta-d-glucose +fold2_WT_idx005191,test,CC(C)=CCC/C(C)=C\CO,MATFVELSTKAKMPIVGLGTWKSPLGKVKEAVKVAIDAGYRHIDCAYVYQNEHEVGEAIQEKIQEKAVKREDLFIVSKLWPTFFERPLVRKAFEKTLKDLKLSYLDVYLIHWPQGFKSGDDLFPKDDKGNAIGGKATFLDAWEAMEELVDEGLVKALGVSNFSHFQIEKLLNKPGLKYKPVTNQVECHPYLTQEKLIQYCHSKGITVTAYSPLGSPDRPWAKPEDPSLLEDPKIKEIAAKHKKTAAQVLIRFHIQRNVIVIPKSVTPARIVENIQVFDFKLSDEEMATILSFNRNWRACNVLQSSHLEDYPFNAEY,seq_bb76652a33a599fb,"cyanidin 3,7-di-o-beta-d-glucoside" +fold2_WT_idx005203,test,O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO,MPAALLIGAITHSMPEWNDLSSILTLKEFPSGTREDFIRNCRDGQYDDVVAIYRSNTSTKFTGPFDAELLSFLPSSLKYIAHNGAGYDNIDVAACTKKGIAVSSTPVAVNNATADVAIFLMIGALRQAYIPVTSLREGKFLGQTGLGHDPQNKVLGILGMGGIGREVARRARAFGMTIQYHNRSRLSPELEDGATYVSFDELLANSDVLSLNLALNASTRHIIGKTEFQKMKDGVIIVNTARGALIDEKALVEALESGKVWSAGLDVYENEPAIEPGLVNNPRVMLLPHIGTMTYETQREMELLVLNNLRSGVETGKMITLVPEQKDVFGK,seq_a403ff33614528e9,aklavinone +fold2_WT_idx005205,test,CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5,MDPKHQRVTLNDGHSIPVLGFGTYAPDEVPKSEAGEAAKIAIDVGFRHIDTAHAYQNEEEVGLAIRSKIADGTVKREDVFCTTKLWCTFFRPELVRKGLEQSLRKLQLDYVDLYLMHYPIAMKPGEEMFPTDEHGKTISDTVDICATWEAMEKCKDAGLAKSIGVSNFNHKQLEKILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSKDIVLVAYSALGSSRDPKWVDQSSPVLLEDPVIGALAKKHKQSPALIALRYQLQRGVVVLAKSFIEREIKENIKVFGFQLSSEDMKALDGLNQNLRYCPAHFYIGHPHYPFSDEY,seq_3b80a216218dc8ab,dtdp-2-deoxy-beta-l-fucose +fold2_MD_idx005205,test,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MSVSEANGTETIKPPMNGNPYGPNPSDFLSRVNNFSIIESTLREGEQFANAFFDTEKKIQIAKALDNFGVDYIELTSPVASEQSRQDCEAICKLGLKCKILTHIRCHMDDARVAVETGVDGVDVVIGTSQYLRKYSHGKDMTYIIDSATEVINFVKSKGIEVRFASEDSFRSDLVDLLSLYKAVDKIGVNRVGIADTVGCATPRQVYDLIRTLRGVVSCDIECHFHNDTGMAIANAYCALEAGATHIDTSILGIGERNGITPLGALLARMYVTDREYITHKYKLNQLRELENLVADAVEVQIPFNNYITGMCAFTHKAGIHAKAILANPSTYEILKPEDFGMSRYVHVGSRLTGWNAIKSRAEQLNLHLTDAQAKELTVRIKKLADVRTLAMDDVDRVLREYHADLSDADRITKEASA,seq_7f8a25589976eba8,dtdp-2-deoxy-beta-l-fucose +fold2_MD_idx005211,test,CC(=O)C(=O)[O-],MTKVETRLEILDVTLRDGEQTRGVSFSTSEKLNIAKFLLQKLNVDRVEIASARVSKGELETVQKIMEWAATEQLTERIEILGFVDGNKTVDWIKDSGAKVLNLLTKGSLHHLEKQLGKTPKEFFTDVSFVIEYAIKSGLKINVYLEDWSNGFRNSPDYVKSLVEHLSKEHIERIFLPDTLGVLSPEETFQGVDSLIQKYPDIHFEFHGHNDYDLSVANSLQAIRAGVKGLHASINGLGERAGNTPLEALVTTIHDKSNSKTNINEIAITEASRLVEVFSGKRISANRPIVGEDVFTQTAGVHADGDKKGALYANPILPERFGRKRSYALGKLAGKASISENVKQLGMVLSEVVLQKVLERVIELGDQNKLVTPEDLPFIIADVSGRTGEKVLTIKSCNIHSGIGIRPHAQIELEYQGKIHKEISEGDGGYDAFMNALTKITNRLGISIPKLIDYEVRIPPGGKTDALVETRITWNKSLDLEEDQTFKTMGVHPDQTVAAVHATEKMLNQILQPWQI,seq_0ae28d0d1da026dd,d-glycerate +fold2_WT_idx005214,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MTDQVFGKVSKVVCVGAGYVGGPTCAMIAHKCPHITVTVVDMNTAKIAEWNSDKLPIYEPGLDEIVFAARGRNLFFSSDIPKAIAEADLIFISVNTPTKMYGRGKGMAPDLKYVESVSRTIAQYAGGPKIVVEKSTVPVKAAESIGCILREAQKNNENLKFQVLSNPEFLAEGTAMKDLANPDRVLIGGESSPEGLQAVAELVRIYENWVPRNRIITTNTWSSELSKLVANAFLAQRISSINSISAVCEATGAEISEVAHAVGYDTRIGSKFLQASVGFGGSCFQKDVLSLVYLCESLNLPQVADYWQGVININNWQRRRFADKIIAELFNTVTDKKIAIFGFAFKKNTGDTRESSAIHVIKHLMEEHAKLSVYDPKVQKSQMLNDLASVTSAQDVERLITVESDPYAAARGAHAIVVLTEWDEFVELNYSQIHNDMQHPAAIFDGRLILDQKALREIGFRTFAIGTSPDQAYNLFGTAGY,seq_c8fe9dd00d241aff,alpha-d-glucose 1-phosphate +fold2_WT_idx005216,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MRLCVIGAGYVGLVTAACFAEMGNQVRCVERDRERVARLRRGEMPIYEPGLESILRDQLDAARLTFTASLAEGLADAEVVFIAVGTPCGEDGSADLSHVLAVAEQLGAQLRQACIVVNKSTVPVGTAERVEEIIRLGLARRRKRFRVAVASNPEFLKEGSAVDDFRRPDRVIIGSAETQAGETLRQLYAPFLRNHERVLLMGRREAEFSKYAANAFLATKISFMNEMAGLCALTGVDIEDVRRGMGSDKRIGTHFIYAGCGYGGSCFPKDVRALIRSAEQQGYDSQILRAVEARNARQKELLFETLGELFQGRWQGRTVALWGLAFKPGTDDLREAPSLVLLEALLRHGVRVRAHDPVANAGVAARYPEAVACARLTLHDSPYAAVEGADALVLVTEWKQFRQPDFQKIRGSMRTPLLVDGRNLYAPARMAELGFIYQGIGRPRAGHCKASAA,seq_f1520d2aa15a13c2,d-glycerate +fold2_WT_idx005217,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MKISVFGSGYVGLVQAAVLAEVGHDVLCMDIDRNKVERLAQGLASIYEPGLDALLREGLDSGRLRFSSDARLAVEHGRVQFIAVGTPPGEDGAADLGAVFVVADAIAEHRRKPVIVVEKSTVPVGTGDRLRAHIERRLEADGRELEFEIVSNPEFLKEGSAVADCRRPDRIVVGCDNEEVRQVMRELYEPFNRNHDRMLFMGLRSAELTKYAANGMLATKISFINQIAELAEHLGADIEAVRQGIGADPRIGYHFIYPGCGYGGSCFPKDMRALIHSAEQAHCSSDLLQAVEAINRRQKHKLFERIRVFYDGDLRGKTFALWGLAFKPNTDDMRDAPSRELMEALWRHGAQVRAYDPEAMQETQRLYGHDERLSLMGTPEATLGGADALVICTEWQQFKAPDFELLKERLKAPVIFDGRNLYDPERMARHGFHYYPMGRGQSCSLPINEASLAQEDGMRLLRQA,seq_dcf27fac98442b6a,2-o-(alpha-d-glucopyranosyl)glycerol +fold2_WT_idx005222,test,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O,MKIVMIGAGYVGLVSGACLADFGHDVICVDKDAGKIADLEANRMPIYEPGLAQLVKSNVETGRLSFSLDLPAAVADADAIFIAVGTPSRRGDGHADLSYVFAATREIGAALTGPTVVVTKSTVPVGTGDQVERILRDVAPDIEAAVVSNPEFLREGAAIGDFKRPDRIVIGTTDERARAVMRAIYRPLYLNEAPLLFTARRTAELIKYAANAFLATKITFINEIADLCEQVDADVKDVARGIGLDNRIGPKFLHAGPGFGGSCFPKDTLALLKTAEDHESPMRIVEAVVQVNEQRKRAMGRKVIQAAGGDVRGKRIGVLGLTFKPNTDDMRDAPALAIVQTLLDGGAEVRAFDPEGMEAARPMLPDVTLVGDPYAAAEGADALVIVTEWDLFRALDLKRVARLMALPILVDLRNIYPPEEALAAGFSYTSVGRSAVSGDFAAVQPKMAEDAATG,seq_a85b29508d40a70f,sucrose +fold2_MD_idx005232,test,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MTKVETRLEILDVTLRDGEQTRGVSFSTSEKLNIAKFLLQKLNVDRVEIASARVSKGELETVQKIMEWAATEQLTERIEILGFVDGNKTVDWIKDSGAKVLNLLTKGSLHHLEKQLGKTPKEFFTDVSFVIEYAIKSGLKINVYLEDWSNGFRNSPDYVKSLVEHLSKEHIERIFLPDTLGVLSPEETFQGVDSLIQKYPDIHFEFHGHNDYDLSVANSLQAIRAGVKGLHASINGLGERAGNTPLEALVTTIHDKSNSKTNINEIAITEASRLVEVFSGKRISANRPIVGEDVFTQTAGVHAAGDKKGNLYANPILPERFGRKRSYALGKLAGKASISENVKQLGMVLSEVVLQKVLERVIELGDQNKLVTPEDLPFIIADVSGRTGEKVLTIKSCNIHSGIGIRPHAQIELEYQGKIHKEISEGDGGYDAFMNALTKITNRLGISIPKLIDYEVRIPPGGKTDALVETRITWNKSLDLEEDQTFKTMGVHPDQTVAAVHATEKMLNQILQPWQI,seq_ff21fea2f13bcb42,inosine +fold2_MD_idx005240,test,CC(=O)C(=O)[O-],MTKVETRLEILDVTLRDGEQTRGVSFSTSEKLNIAKFLLQKLNVDRVEIASARVSKGELETVQKIMEWAATEQLTERIEILGFVDGNKTVDWIKDSGAKVLNLLTKGSLHHLEKQLGKTPKEFFTDVSFVIEYAIKSGLKINVYLEDWSNGFRNSPDYVKSLVEHLSKEHIERIFLPDTLGVLSPEETFQGVDSLIQKYPDIHFEFHGHNDYDLSVANSLQAIRAGVKGLHASINGLGERAGNTPLEALVTTIHDKSNSKTNINEIAITEASRLVEVFSGKRISANRPIVGEDVFTQTAGVHAAGDKKGNLYANPILPERFGRKRSYALGKLAGKASISENVKQLGMVLSEVVLQKVLERVIELGDQNKLVTPEDLPFIIADVSGRTGEKVLTIKSCNIHSGIGIRPHAQIELEYQGKIHKEISEGDGGYDAFMNALTKITNRLGISIPKLIDYEVRIPPGGKTDALVETRITWNKSLDLEEDQTFKTMGVHPDQTVAAVHATEKMLNQILQPWQI,seq_ff21fea2f13bcb42,5-phospho-alpha-d-ribose 1-diphosphate +fold2_WT_idx005244,test,O[C@@H]1CCCc2ccccc21,MSSRQPFVRLNDGHCIPALGFGTYKPIEVPKSKSLEAANLAIGVGYRHIDTAYAYQIEEEIGQAIQSNIKAGIVKREDMFITTKLWCTCFQPELVRPSLEKSLKKLQLEHVDLFIMHYPVPMKAGDNDFPLDEQGKLLLDTVDFCATWEALEKCKDAGLVKSIGVSNFNHRQLERILNKPGLKYKPVCNQVECHVYNNQSKLLDYCKSKDIVLVAFGALGTQRYKEWVDQDSPVLLNDPVLCGVAKKNKRSPALIALRYLVQRGVVPLAQSFYESEMKENLQVFEFQLSPEDMKILDGLNKNFRYLPAQFFADHPEYPFSEEY,seq_9f55202f735dc6bb,nad+ +fold2_MD_idx005254,test,OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,MNIKKFAKQATVLTFTTALLAGGATQAFAKETNQKPYKETYGISHITRHDMLQIPEQQKNEKYQVPEFDSSTIKNISSAKGLDVWDSWPLQNADGTVANYHGYHIVFALAGDPKNADDTSIYMFYQKVGETSIDSWKNAGRVFKDSDKFDANDSILKDQTQEWSGSATFTSDGKIRLFYTDFSGKHYGKQTLTTAQVNVSASDSSLNINGVEDYKSIFDGDGKTYQNVQQFIDEGNYSSGDNHTLRDPHYVEDKGHKYLVFEANTGTEDGYQGEESLFNKAYYGKSTSFFRQESQKLLQSDKKRTAELANGALGMIELNDDYTLKKVMKPLIASNTVTDEIERANVFKMNGKWYLFTDSSGSKMTIDGITSNDIYMLGYVSNSLTGPYKPLNKTGLVLKMDLDPNDVTFTYSHFAVPQAKGNNVVITSYMTNRGFYADKQSTFAPSFLLNIKGKKTSVVKDSILEQGQLTVNK,seq_511c2a2aee65f936,5-phospho-alpha-d-ribose 1-diphosphate +fold2_WT_idx005257,test,CC(=O)C(=O)c1ccccc1,MDPKHQRAALNDGHSIPVLGLGTYAPDAVPKSEAGEATKIAIDVGYRHIDSSHAYQNEEEVGLAIRSKITDGTVKREDIFYTSKLWCTFFRPELVRTGLEQSLKKLQLDYVDLYLMHYPAAMKPGKELYPKDEQGKIMHDTVDICATWEAMEKCKDAGLAKSIGVSNFNHRQLEMILSKPGLKYKPVCNQVECHLYLNQSKLLDFCKSKDIVLVAYGALGSSRDPKWVDQSYPVLLEDPVICALAKKHKRSPALIALRYQLQRGVVVLAKSFIEKEIKENIQVFEFQLSSEDMKALDGLNKNLRYYPADL,seq_fa0b3f194315617f,5-phospho-alpha-d-ribose 1-diphosphate +fold2_MD_idx005259,test,Cc1cc(=O)oc2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)ccc12,MFPSRRKAAQLPWEDGRSGLLSGGLPRKCSVFHLFVACLSLGFFSLLWLQLSCSGDVARAVRGQGQETSGPPRACPPEPPPEHWEEDASWGPHRLAVLVPFRERFEELLVFVPHMRRFLSRKKIRHHIYVLNQVDHFRFNRAALINVGFLESSNSTDYIAMHDVDLLPLNEELDYGFPEAGPFHVASPELHPLYHFKTYVGGILLLSKQHYRLCNGMSNRFWGWGREDDEFYRRIKGAGLQLFRPSGITTGYKTFRHLHDPAWRKRDQKRIAAQKQEQFKVDREGGLNTVKYHVASRTALSVGGAPCTVLNIMLDCDKTATPWCTFS,seq_97fa5e3c4b745bf5,cmp-n-acetylneuraminate +fold2_MD_idx005261,test,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O,MFPSRRKAAQLPWEDGRSGLLSGGLPRKCSVFHLFVACLSLGFFSLLWLQLSCSGDVARAVRGQGQETSGPPRACPPEPPPEHWEEDASWGPHRLAVLVPFRERFEELLVFVPHMRRFLSRKKIRHHIYVLNQVDHFRFNRAALINVGFLESSNSTDYIAMHDVDLLPLNEELDYGFPEAGPFHVASPELHPLYHYKTYVGGILLLSKQHYRLCNGMSNRFWGWGREDDEFYRRIKGAGLQLFRPSGITTGYKTFRHLHDPAWRKRDQKKIAAQKQEQFKVDREGGLNTVKYHVASRTALSVGGAPCTVLNIMLDCDKTATPWCTFS,seq_8539a67cf4403297,dimethylallyl diphosphate +fold2_WT_idx005264,test,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O,MDPKHQRAALNDGHSIPVLGLGTYAPDAVPKSEAGEATKIAIDVGYRHIDSSHAYQNEEEVGLAIRSKIADGTVKREDVFYTSKLWCTFFRPELVRTGLEQSLKKLQLDYVDLYLMHFPVAMKPGKELYPKDEQGKIILDIVDICATWEAMEKCRDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSIDVVLVAYGALGSSRDPKWVDQSYPVLLEDPVICALAKKHKRSPALIALRYQLQRGVVVLAKSFIEKEIKENIQVFEFQLSSEDMKALDGLNKNLRYYPADIFIGYPNYPFSDEY,seq_7c13da4bf29bde2e,geranyl diphosphate +fold2_WT_idx005267,test,CC(=O)C(C)=O,MDPKHQRAALNDGHSIPVLGLGTYAPDAVPKSEAGEATKIAIDVGYRHIDSSHAYQNEEEVGLAIRSKIADGTVKREDVFYTSKLWCTFFRPELVRTGLEQSLKKLQLDYVDLYLMHFPVAMKPGKELYPKDEQGKIILDIVDICATWEAMEKCRDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSIDVVLVAYGALGSSRDPKWVDQSYPVLLEDPVICALAKKHKRSPALIALRYQLQRGVVVLAKSFIEKEIKENIQVFEFQLSSEDMKALDGLNKNLRYYPADIFIGYPNYPFSDEY,seq_7c13da4bf29bde2e,agmatine +fold2_MD_idx005274,test,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O,MFPSRRKAAQLPWEDGRSGLLSGGLPRKCSVFHLFVACLSLGFFSLLWLQLSCSGDVARAVRGQGQETSGPPRACPPEPPPEHWEEDASWGPHRLAVLVPFRERFEELLVFVPHMRRFLSRKKIRHHIYVLNQVDHFRFNRAALINVGFLESSNSTDYIAMHDVDLLPLNEELDYGFPEAGPFHVASPELHPLYRYKTYVGGILLLSKQHYRLCNGMSNRFWGWGREDDEFYRRIKGAGLQLFRPSGITTGYKTFRHLHDPAWRKRDQKRIAAQKQEQFKVDREGGLNTVKYHVASRTALSVGGAPCTVLNIMLDCDKTATPWCTFS,seq_61b58c345e3e4bbf,ctp +fold2_WT_idx005277,test,C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12,MDPKHQRVTLNDGHSIPVLGFGTYAPDEVPKSEAGEAAKIAIDVGFRHIDTAHAYQNEEEVGLAIRSKIADGTVKREDVFCTTKLWCTFFRPELVRKGLEQSLRKLQLDYVDLYLMHYPIAMKPGEEMFPTDEHGKTISDTVDICATWEAMEKCKDAGLAKSIGVSNFNHKQLEKILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSKDIVLVAYSALGSSRDPKWVDQSSPVLLEDPVIGALAKKHKQSPALIALRYQLQRGVVVLAKSFIEREIKENIKVFGFQLSSEDMKALDGLNQNLRYCPAHFYIGHPHYPFSDEY,seq_3b80a216218dc8ab,reduced glutathione +fold2_WT_idx005285,test,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,MDPKHQRAALNDGHSIPVLGLGTYAPDAVPKSEAGEATKIAIDVGYRHIDSSHAYQNEEEVGLAIRSKIADGTVKREDVFYTSKLWCTFFRPELVRTGLEQSLKKLQLDYVDLYLMHFPVAMKPGKELYPKDEQGKIILDIVDICATWEAMEKCRDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSIDVVLVAYGALGSSRDPKWVDQSYPVLLEDPVICALAKKHKRSPALIALRYQLQRGVVVLAKSFIEKEIKENIQVFEFQLSSEDMKALDGLNKNLRYYPADIFIGYPNYPFSDEY,seq_7c13da4bf29bde2e,"1-chloro-2,4-dinitrobenzene" +fold2_MD_idx005299,test,CC(O)=N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,MTSTGRFTLPSEENFAEKTKELAELWGADAIRNSDGTHLDEAVLALGKKIYNAYFPTRAHNEWITLHMDETPQVYLLTDRILAESDTVDIPLMESFFAEQLKPNRDADPHKYWEVVDRTTGEVVDSANWTLDADEDTVHVSGVAAWHEYTVSFLAYIIWDSVEMYNHLTNDWGDKEHEIPFDIYHPATRKFVFDTFEQWLKDSPQTDVVRFTTFFYQFTLLFDEKRREKVVDWFGCACTVSPRALDDFEAKYGYRLRPEDFVDGGAYNSAWRVPRKAQRDWIDFLSGFVRENVKQLADMSHAAGKEAMMFLGDQWIGTEPYKDGFDELGLDAVVGAIGDGTTTRMIADIPGVKYTEGRFLPYFFPDTFYEGNDPSIEGLDNWRKARRAILRSPISRMGYGGYLSLAAKFPKFVDTVTHIANEFRDIHDRTGGVAAEGELNVAILNSWGKMRSWMAFTVAHALPNKQTYSYYGILESLSGMRVNVRFISFDDVLAHGIDSDIDVIINGGPVDTAFTGGDVWTNPKLVETVRAWVRGGGAFVGVGEPSSAPRFQTGRFFQLADVIGVDEERYQTLSVDKYFPPVVPDHFITADVPVDPAAREAWEQAGYRIPLSGCGGGQSIKPLGGIDFGEPVLNTYPVNENVTLLRADGGQVQLATNDYGKGRGVYISGLPYSAANARLLERVLFYASHNEDKYAAWSSSNPECEVAHFPEQGLYCVINNTDQPQKTTVTLADGTTEDFDLPDSGIAWREA,seq_1d88734b74a4637f,"4-chloro-3,5-dinitrobenzoic acid" +fold2_WT_idx005304,test,O=C1CCCc2ccccc21,MDPKHQRAALNDGHSIPVLGLGTYAPDAVPKSEAGEATKIAIDVGYRHIDSSHAYQNEEEVGLAIRSKITDGTVKREDIFYTSKLWCTFFRPELVRTGLEQSLKKLQLDYVDLYLMHYPAAMKPGKELYPKDEQGKIMHDTVDICATWEAMEKCKDAGLAKSIGVSNFNHRQLEMILSKPGLKYKPVCNQVECHLYLNQSKLLDFCKSKDIVLVAYGALGSSRDPKWVDQSYPVLLEDPVICALAKKHKRSPALIALRYQLQRGVVVLAKSFIEKEIKENIQVFEFQLSSEDMKALDGLNKNLRYYPADL,seq_fa0b3f194315617f,"1-chloro-2,4-dinitrobenzene" +fold2_WT_idx005309,test,OC1C=CC=CC1O,MDPKHQRAALNDGHSIPVLGLGTYAPDAVPKSEAGEATKIAIDVGYRHIDSSHAYQNEEEVGLAIRSKIADGTVKREDVFYTSKLWCTFFRPELVRTGLEQSLKKLQLDYVDLYLMHFPVAMKPGKELYPKDEQGKIILDIVDICATWEAMEKCRDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSIDVVLVAYGALGSSRDPKWVDQSYPVLLEDPVICALAKKHKRSPALIALRYQLQRGVVVLAKSFIEKEIKENIQVFEFQLSSEDMKALDGLNKNLRYYPADIFIGYPNYPFSDEY,seq_7c13da4bf29bde2e,bromoacetate +fold2_WT_idx005314,test,CC(C)=CCC/C(C)=C/CC/C(C)=C/CO,MSSRQPFVRLNDGHCIPALGFGTYKPIEVPKSKSLEAANLAIGVGYRHIDTAYAYQIEEEIGQAIQSNIKAGIVKREDMFITTKLWCTCFQPELVRPSLEKSLKKLQLEHVDLFIMHYPVPMKAGDNDFPLDEQGKLLLDTVDFCATWEALEKCKDAGLVKSIGVSNFNHRQLERILNKPGLKYKPVCNQVECHVYNNQSKLLDYCKSKDIVLVAFGALGTQRYKEWVDQDSPVLLNDPVLCGVAKKNKRSPALIALRYLVQRGVVPLAQSFYESEMKENLQVFEFQLSPEDMKILDGLNKNFRYLPAQFFADHPEYPFSEEY,seq_9f55202f735dc6bb,reduced glutathione +fold2_WT_idx005320,test,CC(C)=CCC/C(C)=C/CO,MDPKHQRAALNDGHSIPVLGLGTYAPDAVPKSEAGEATKIAIDVGYRHIDSSHAYQNEEEVGLAIRSKIADGTVKREDVFYTSKLWCTFFRPELVRTGLEQSLKKLQLDYVDLYLMHFPVAMKPGKELYPKDEQGKIILDIVDICATWEAMEKCRDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSIDVVLVAYGALGSSRDPKWVDQSYPVLLEDPVICALAKKHKRSPALIALRYQLQRGVVVLAKSFIEKEIKENIQVFEFQLSSEDMKALDGLNKNLRYYPADIFIGYPNYPFSDEY,seq_7c13da4bf29bde2e,reduced glutathione +fold2_MD_idx005320,test,O=C(O)[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,MSVSPAAPASGIRRPCYLVLSAHDFRTPRRANIHFITDQLALRGTTRFFSLRYSRLSRMKGDMRLPLDDTANTVVSHNGVDCYLWRTTVHPFNTRRSWLRPVEDAMFRWYAAHPPKQLLDWMRESDVIVFESGIAVAFIELAKRVNPAAKLVYRASDGLSTINVASYIEREFDRVAPTLDVIALVSPAMAAEVASRDNVFHVGHGVAHNLDQLGDPSPYAEGIHAVAVGSMLFDPEFFVVASKAFPQVTFHVIGSGMGRHPGYGDNVIVYGEMKHAQTIGYIKHARFGIAPYASEQVPVYLADSSMKLLQYDFFGLPAVCPNAVVGPYKSRFGYTPGNADSVIAAITQALEAPRVRYRQCLNWSDTTDRVLDPRAYPETRLYPHPPTAAPQLSSEAALSH,seq_efa071aca4f574fa,reduced glutathione +fold2_WT_idx005332,test,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O,MDPKHQRAALNDGHSIPVLGLGTYAPDAVPKSEAGEATKIAIDVGYRHIDSSHAYQNEEEVGLAIRSKIADGTVKREDVFYTSKLWCTFFRPELVRTGLEQSLKKLQLDYVDLYLMHFPVAMKPGKELYPKDEQGKIILDIVDICATWEAMEKCRDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSIDVVLVAYGALGSSRDPKWVDQSYPVLLEDPVICALAKKHKRSPALIALRYQLQRGVVVLAKSFIEKEIKENIQVFEFQLSSEDMKALDGLNKNLRYYPADIFIGYPNYPFSDEY,seq_7c13da4bf29bde2e,reduced glutathione +fold2_MD_idx005334,test,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C \ No newline at end of file diff --git a/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold2_test/catpred_raw/catpred_input_valid.csv b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold2_test/catpred_raw/catpred_input_valid.csv new file mode 100644 index 00000000..e69de29b diff --git a/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold2_test/catpred_raw/catpred_input_valid_input.csv b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold2_test/catpred_raw/catpred_input_valid_input.csv new file mode 100644 index 00000000..e69de29b diff --git a/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold2_test/catpred_raw/catpred_input_valid_input_output.csv b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold2_test/catpred_raw/catpred_input_valid_input_output.csv new file mode 100644 index 00000000..e69de29b diff --git a/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold2_test/catpred_raw/catpred_output.csv b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold2_test/catpred_raw/catpred_output.csv new file mode 100644 index 00000000..e69de29b diff --git a/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold2_test/catpred_raw/protein_records_valid.json.gz b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold2_test/catpred_raw/protein_records_valid.json.gz new file mode 100644 index 00000000..e69de29b diff --git a/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold2_test/dlkcat_input.tsv b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold2_test/dlkcat_input.tsv new file mode 100644 index 00000000..79abb2b1 --- /dev/null +++ b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold2_test/dlkcat_input.tsv @@ -0,0 +1,1083 @@ +Substrate Name Substrate SMILES Protein Sequence pair_id split +nad+ CCCCCCCCO MANEVIKCKAAVAWEAGKPLSIEEIEVAPPKAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLFIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKTILHYMGTSTFSEYTVVADISVAKIDPLAPLDKVCLLGCGISTGYGAAVNTAKLEPGSVCAVFGLGGVGLAVIMGCKVAGASRIIGVDINKDKFARAKEFGATECINPQDFSKPIQEVLIEMTDGGVDYSFECIGNVKVMRAALEACHKGWGVSVVVGVAASGEEIATRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTHNLSFDEINKAFELMHSGKSIRTVVKI fold2_MD_idx000001 test +nad+ OCc1ccccc1 MSTAGKVIKCKAAVLWEPHKPFTIEDIEVAPPKAHEVRIKMVATGVCRSDDHAVSGSLFTPLPAVLGHEGAGIVESIGEGVTCVKPGDKVIPLFSPQCGKCRICKHPESNLCCQTKNLTQPKGALLDGTSRFSCRGKPIHHFISTSTFSQYTVVDDIAVAKIDAAAPLDKVCLIGCGFSTGYGSAVQVAKVTPGSTCAVFGLGGVGLSVVIGCKTAGAAKIIAVDINKDKFAKAKELGATDCINPQDYTKPIQEVLQEMTDGGVDFSFEVIGRLDTMTSALLSCHSACGVSVIVGVPPSAQSLSVNPMSLLLGRTWKGAIFGGFKSKDAVPKLVADFMAKKFPLEPLITHVLPFEKINEAFDLLRAGKSIRTVLTF fold2_WT_idx000014 test +nad+ CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O MHVNGKVALVTGAAQGIGRAFAEALLLKGAKVALVDWNLEAGVQCKAALDEQFEPQKTLFIQCDVADQQQLRDTFRKVVDHFGRLDILVNAAGVNNEKNWEKTLQINLVSVISGTYLGLDYMSKQNGGEGGIIINMSSLAGLMPVAQQPVYCASKHGIVGFTRSAALAANLMNSGVRLNAICPGFVNTAILESIEKEENMGQYIEYKDHIKDMIKYYGILDPPLIANGLITLIEDDALNGAIMKITTSKGIHFQDYDTTPFQAKTQ fold2_MD_idx000018 test +nad+ CCO STAGKVIKCKAAVLWEANKPFSLEEVEVAPPKAHEVRIKIVATGICRSDDHVVTGALAMPFPVILGHEAAGVVESVGEKVTLLKPGDAVIPLFVPQCGECRSCLSTKGNLCIKNDLSSSPTGLMADGTTRFTCKGKAIHHFIGTSTFTEYTVVHETAAAKIDSAAPLEKVCLIGCGFSTGYGAVLQTAKVEPGSTCAVFGLGGVGLSVVMGCKAAGASRIIAIDINKDKFAKAKELGATECVNPKDFKKPIHEVLTEMTGKGVDYSFEVIGRIETMTEALASCHYNYGVSVIVGVPPAAQKISFDPMLIFSGRTWKGSVFGGWKSKDAVPKLVADYMKKKFVLDPLITHTLPFTKINEGFDLLRTGKSIRTVLVL fold2_WT_idx000020 test +nad+ OCc1ccccc1 STAGKVIKCKAAVLWEANKPFSLEEVEVAPPKAHEVRIKIVATGICRSDDHVVTGALAMPFPVILGHEAAGVVESVGEKVTLLKPGDAVIPLFVPQCGECRSCLSTKGNLCIKNDLSSSPTGLMADGTTRFTCKGKAIHHFIGTSTFTEYTVVHETAAAKIDSAAPLEKVCLIGCGFSTGYGAVLQTAKVEPGSTCAVFGLGGVGLSVVMGCKAAGASRIIAIDINKDKFAKAKELGATECVNPKDFKKPIHEVLTEMTGKGVDYSFEVIGRIETMTEALASCHYNYGVSVIVGVPPAAQKISFDPMLIFSGRTWKGSVFGGWKSKDAVPKLVADYMKKKFVLDPLITHTLPFTKINEGFDLLRTGKSIRTVLVL fold2_WT_idx000024 test +nad+ C[C@H](O)C(=O)C1=Nc2c(O)nc(=N)[nH]c2NC1 MEGGLGRAVCLLTGASRGFGRTLAPLLASLLSPGSVLVLSARNDEALRQLEAELGAERSGLRVVRVPADLGAEAGLQQLLGALRELPRPKGLQRLLLINNAGSLGDVSKGFVDLSDSTQVNNYWALNLTSMLCLTSSVLKAFPDSPGLNRTVVNISSLCALQPFKGWALYCAGKAARDMLFQVLALEEPNVRVLNYAPGPLDTDMQQLARETAVDPDMRKGLQELKAKGKLVDCKVSAQKLLSLLEKDEFKSGAHVDFYDK fold2_MD_idx000032 test +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSTAGKVIKCKAAVLWELHKPFTIEDIEVAPPKAHEVRIKMVATGVCRSDDHVVSGTLVTPLPAVLGHEGAGIVESVGEGVTCVKPGDKVIPLFSPQCGECRICKHPESNFCSRSDLLMPRGTLREGTSRFSCKGKQIHNFISTSTFSQYTVVDDIAVAKIDGASPLDKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVIIGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYSKPIQEVLQEMTDGGVDFSFEVIGRLDTMTSALLSCHAACGVSVVVGVPPNAQNLSMNPMLLLLGRTWKGAIFGGFKSKDSVPKLVADFMAKKFPLDPLITHVLPFEKINEAFDLLRSGKSIRTVLTF fold2_WT_idx000033 test +nad+ OC1C(O)C(O)C(O)C(O)C1O MSLRIGVIGTGAIGKEHINRITNKLSGAEIVAVTDVNQEAAQKVVEQYQLNATVYPNDDSLLADENVDAVLVTSWGPAHESSVLKAIKAQKYVFCEKPLATTAEGCMRIVEEEIKVGKRLVQVGFMRRYDSGYVQLKEALDNHVIGEPLMIHCAHRNPTVGDNYTTDMAVVNTLVHEIDVLHWLVNDDYESVQVIYPKKSKNALPHLKDPQIVVIETKGGIVINAEIYVNCKYGYDIQCEIVGEDGIIKLPEPSSISLRKEGRFSTDILMDWQRRFVAAYDVEIQDFIDSIQKKGEVSGPTAWDGYIAAVTTDACVKAQESGQKEKVELKEKPEFYQSFTTVQN fold2_MD_idx000035 test +ethanol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MKLNFSGLRALVTGAGKGIGRDTVKALHASGAKVVAVDRTNSDLVSLAKECPGIEPVCVDLGDWDATEKALGGIGPVDLLVNNAALVIMQPFLEVTKEAFDRSFSVNLRSVFQVSQMVARDMINRGVPGSIVNVSSMVAHVTFPNLITYSSTKGAMTMLTKAMAMELGPHKIRVNSVNPTVVLTDMGKKVSADPEFARKLKERHPLRKFAEVEDVVNSILFLLSDRSASTSGGGILVDAGYLAS fold2_MD_idx000039 test +ethanol CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1 MSTAGKVIKCKAAVLWELHKPFTIEDIEVAPPKAHEVRIKMVATGVCRSDDHVVSGTLVTPLPAVLGHEGAGIVESVGEGVTCVKPGDKVIPLFSPQCGECRICKHPESNFCSRSDLLMPRGTLREGTSRFSCKGKQIHNFISTSTFSQYTVVDDIAVAKIDGASPLDKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVIIGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYSKPIQEVLQEMTDGGVDFSFEVIGRLDTMTSALLSCHAACGVSVVVGVPPNAQNLSMNPMLLLLGRTWKGAIFGGFKSKDSVPKLVADFMAKKFPLDPLITHVLPFEKINEAFDLLRSGKSIRTVLTF fold2_WT_idx000039 test +1-octanol CC1=C(/C=C/C(C)=C/C=C\C(C)=C\CO)C(C)(C)CCC1 MSTAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICHTDDHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQNLSINPMLLLTGRTWKGAVYGGFKSKEGIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTVLTF fold2_WT_idx000044 test +nadh COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 MSSGIHVALVTGGNKGIGLAIVRDLARLFSGDVVLTARDVTRGQAAVQQLQAEGLSPRFHQLDIDDLQSIRALRDFLRKEYGGLDVLVNNAGIAFKVADPTPFHIQAEVTMKTNFFGTRDVCTELLPLIKPQGRVVNVSSIMSVRALKSCSPELQQKFRSETITEEELVGLMNKFVEDTKKGVHQKEGWPSSAYGVTKIGVTVLSRIHARKLSEQRKGDKILLNACCPGWVRTDMAGPKATKSPEEGAETPVYLALLPPDAEGPHGQFVSEKRVEQW fold2_MD_idx000047 test +nadh CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1 MGTQGKVIKCKAAIAWKTGSPLCIEEIEVSPPKACEVRIQVIATCVCPTDINATDPKKKALFPVVLGHECAGIVESVGPGVTNFKPGDKVIPFFAPQCKRCKLCLSPLTNLCGKLRNFKYPTIDQELMEDRTSRFTCKGRSIYHFMGVSSFSQYTVVSEANLARVDDEANLERVCLIGCGFSSGYGAAINTAKVTPSSTCAVFGLGCVGLSAIIGCKIAGASRIIAIDINGEKFPKAKALGATDCLNPRELDKPVQDVITELTAGGVDYSLDCAGTAQTLKAAVDCTVLGWGSCTVVGAKVDKMTIPTVDVILGRSINGTFFGGWKSVDSVPNLVSDYKNKKFDLDLLVTHALPFESINDAIDLMKEGKSIRTILTF fold2_WT_idx000050 test +cyclohexanol COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)O)C(=O)OC2 MAKYYNEPCHTFNEYLLIPGLSTVDCIPSNVNLSTPLVKFQKGQQSEINLKIPLVSAIMQSVSGEKMAIALAREGGISFIFGSQSIESQAAMVHAVKNFKAGFVVSDSNVKPDQTFADVLAISQRTTHNTVAVTDDGTPHGVLLGLVTQRDYPIDLTQTETKVSDMMTPFSKLVTAHQDTKLSEANKIIWEKKLNALPIIDDDQHLRYIVFRKDYDRSQVCHNELVDSQKRYLVGAGINTRDFRERVPALVEAGADVLCIDSSDGFSEWQKITIGWIREKYGDKVKVGAGNIVDGEGFRYLADAGADFIKIGIGGGSICITREQKGIGRGQATAVIDVVAERNKYFEETGIYIPVCSDGGIVYDYHMTLALAMGADFIMLGRYFARFEESPTRKVTINGSVMKEYWGEGSSRARNWQRFDLGGKQKLSFEEGVDSYVPYAGKLKDNVEASLNKVKSTMCNCGALTIPQLQSKAKITLVSSVSIVEGGAHDVIVKDRINDYHPK fold2_MD_idx000062 test +12-hydroxydodecanoic acid CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1 MGTKGKVIKCKAAIAWEAGKPLCIEEVEVAPPKAHEVRIQIIATSLCHTDATVIDSKFEGLAFPVIVGHEAAGIVESIGPGVTNVKPGDKVIPLYAPLCRKCKFCLSPLTNLCGKISNLKSPASDQQLMEDKTSRFTCKGKPVYHFFGTSTFSQYTVVSDINLAKIDDDANLERVCLLGCGFSTGYGAAINNAKVTPGSTCAVFGLGGVGLSAVMGCKAAGASRIIGIDINSEKFVKAKALGATDCLNPRDLHKPIQEVIIELTKGGVDFALDCAGGSETMKAALDCTTAGWGSCTFIGVAAGSKGLTIFPEELIIGRTINGTFFGGWKSVDSIPKLVTDYKNKKFNLDALVTHTLPFDKISEAFDLMNQGKSVRTILIF fold2_WT_idx000064 test +fomepizole N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MADYLISGGTSYVPDDGLTAQQLFNCGDGLTYNDFLILPGYIDFTADQVDLTSALTKKITLKTPLVSSPMDTVTEAGMAIAMALTGGIGFIHHNCTPEFQANEVRKVKKYEQGFITDPVVLSPKDRVRDVFEAKARHGFCGIPITDTGRMGSRLVGIISSRDIDFLKEEEHDCFLEEIMTKREDLVVAPAGITLKEANEILQRSKKGKLPIVNEDDELVAIIARTDLKKNRDYPLASKDAKKQLLCGAAIGTHEDDKYRLDLLAQAGVDVVVLDSSRGNSIFQINMIKYIKDKYPNLQVIGGNVVTAAQAKNLIDAGVDALRVGMGSGSICITQEVLACGRPQATAVYKVSEYARRFGVPVIADGGIQNVGHIAKALALGASTVMMGSLLAATTEAPGEYFFSDGIRLKKYRGMGSLDAMDKHLSSQNRYFSEADKIKVAQGVSGAVQDKGSIHKFVPYLIAGIQHSCQDIGAKSLTQVRAMMYSGELKFEKRTSSAQVEGGVHSLHSYEKRLF fold2_MD_idx000072 test +benzyl alcohol O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O MLRIAKEALTFDAVLLVPAHSTVLPNTADLSTQLTKTIRLNIPMLSAAMDTVTEARLAIALAQEGGIGFIHKNMSIERQAEEVRRVKKHESGVVTDPQTVLPTTTLREVKELTERNGFAGYPVVTEENELVGIITGRDVRFVTDLNQPVSVYMTPKERLVTVREGEAREVVLAKMHEKRVEKALVVDDEFHLIGMITVKDFQKAERKPNACKDEQGRLRVGAAVGAGAGNEERVDALVAAGVDVLLIDSSHGHSEGVLQRIRETRAKYPDLQIIGGNVATAAGARALAEAGCSAVKVGIGPGSICTTRIVTGVGVPQITAVADAVEALEGTGIPVIADGGIRFSGDIAKAIAAGASAVMVGSMLAGTEESPGEIELYQGRSYKSYRGMGSLGAMSKGSSDRYFQSDNAADKLVPEGIEGRVAYKGRLKEIIHQQMGGLRSCMGLTGCGTIDELRTKAEFVRISGAGIQESHVHDVTITKESPNYRLGS fold2_MD_idx000073 test +ethanol O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O MLRIAKEALTFDDVLLVPAHSTVLPNTADLSTQLTKTIRLNIPMLSAAMDTVTEARLAIALAQEGGIGFIHKNMSIERQAEEVRRVKKHESGVVTDPQTVLPTTTLREVKELTERNGFAGYPVVTEENELVGIITGRDVRFVTDLNQPVSVYMTPKERLVTVREGEAREVVLAKMHEKRVEKALVVDDEFHLIGMITVKDFQKAERKPNACKDEQGRLRVGAAVGAGAGNEERVDALVAAGVAVLLIDSSHGHSEGVLQRIRETRAKYPDLQIIGGNVATAAGARALAEAGCSAVKVGIGPGSICTTRIVTGVGVPQITAVADAVEALEGTGIPVIADGGIRFSGDIAKAIAAGASAVMVGSMLAGTEESPGEIELYQGRSYKSYRGMGSLGAMSKGSSDRYFQSDNAADKLVPEGIEGRVAYKGRLKEIIHQQMGGLRSCMGLTGCGTIDELRTKAEFVRISGAGIQESHVHDVTITKESPNYRLGS fold2_MD_idx000076 test +ethanol OC1CCCCC1 MSTAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICHTDDHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQNLSINPMLLLTGRTWKGAVYGGFKSKEGIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTVLTF fold2_WT_idx000083 test +nad+ OC1OC[C@@H](O)[C@H](O)[C@H]1O MSASIPDIKLSSGHLMPSIGFGCWKLANATAGEQVYQAIKAGYRLFDGAEDYGNEKEVGDGVKRAIDEGLVKREEIFLTSKLWNNYHDPKNVETALNKTLADLKVDYVDLFLIHFPIAFKFVPIEEKYPPGFYCGDGNNFVYEDVPILETWKALEKLVAAGKIKSIGVSNFPGALLLDLLRGATIKPAVLQVEHHPYLQQPKLIEFAQKAGVTITAYSSFGPQSFVEMNQGRALNTPTLFAHDTIKAIAAKYNKTPAEVLLRWAAQRGIAVIPKSNLPEHLVQNRSFNTFDLTKEDFEEIAKLDIGLRFNDPWDWDNIPIFV fold2_MD_idx000091 test +cyclohexanol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MATFVELSTKAKMPIVGLGTWKSPLGKVKEAVKVAIDAGYRHIDCAYVYQNEHEVGEAIQEKIQEKAVKREDLFIVSKLWPTFFERPLVRKAFEKTLKDLKLSYLDVYLIHWPQGFKSGDDLFPLDDKGNAIGGKATFLDAWEAMEELVDEGLVKALGVSNFSHFQIEKLLNKPGLKYKPVTNQVECHPYLTQEKLIQYCHSKGITVTAYSPLGSPDRPWAKPEDPSLLEDPKIKEIAAKHKKTAAQVLIRFHIQRNVIVIPKSVTPARIVENIQVFDFKLSDEEMATILSFNRNWRACNVLQSSHLEDYPFNAEY fold2_MD_idx000095 test +cyclohexanol CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1 MATFVELSTKAKMPIVGLGTWKSPLGKVKEAVKVAIDAGYRHIDCAYVYQNEHEVGEAIQEKIQEKAVKREDLFIVSKLWPTFFERPLVRKAFEKTLKDLKLSYLDVYLIHWPQGFKSGDDLFPKDDKGNAIGGKATFLDAWEAMEELVDEGLVKALGVSNFSHFQIEKLLNKPGLKYKPVTNQVECHPYLTQEKLIQYCHSKGITVTAYSPLGSPDRPWAKPEDPSLLEDPKIKEIAAKHKKTAAQVLIRFHIQRNVIVIPKSVTPARIVENIQVFDFKLSDEEMATILSFNRNWRACNLLQSSHLEDYPFNAEY fold2_MD_idx000096 test +nad+ CC(=O)Oc1ccc([N+](=O)[O-])cc1 MSKISEAVKRARAAFSSGRTRPLQFRIQQLEALQRLIQEQEQELVGALAADLHKNEWNAYYEEVVYVLEEIEYMIQKLPEWAADEPVEKTPQTQQDELYIHSEPLGVVLVIGTWNYPFNLTIQPMVGAIAAGNSVVLKPSELSENMASLLATIIPQYLDKDLYPVINGGVPETTELLKERFDHILYTGSTGVGKIIMTAAAKHLTPVTLELGGKSPCYVDKNCDLDVACRRIAWGKFMNSGQTCVAPDYILCDPSIQNQIVEKLKKSLKEFYGEDAKKSRDYGRIISARHFQRVMGLIEGQKVAYGGTGDAATRYIAPTILTDVDPQSPVMQEEIFGPVLPIVCVRSLEEAIQFINQREKPLALYMFSSNDKVIKKMIAETSSGGVAANDVIVHITLHSLPFGGVGNSGMGSYHGKKSFETFSHRRSCLVRPLMNDEGLKVRYPPSPAKMTQH fold2_WT_idx000105 test +nad+ CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C MDSISLRVALNDGNFIPVLGFGTAVPEKVAKDEVIKATKIAIDNGFRHFDSAYLYEVEEEVGQAIRSKIEDGTVKREDIFYTSKLWSTFHRPELVRTCLEKTLKSTQLDYVDLYIIHFPMALQPGDIFFPRDEHGKLLFETVDICDTWEAMEKCKDAGLAKSIGVSNFNCRQLERILNKPGLKYKPVCNQVECHLYLNQSKMLDYCKSKDIILVSYCTLGSSRDKTWVDQKSPVLLDDPVLCAIAKKYKQTPALVALRYQLQRGVVPLIRSFNAKRIKELTQVFEFQLASEDMKALDGLNRNFRYNNAKYFDDHPNHPFTDE fold2_MD_idx000108 test +nad+ CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C MDSISLRVALNDGNFIPVLGFGTTVPEKVAKDEVIKATKIAIDNGFRHFDSAYLYEVEEEVGQAIRSKIEDGTVKREDIFYTSKLWSTFHRPELVRTCLEKTLKSTQLDYVDLYIIHAPMALQPGDIFFPRDEHGKLLFETVDICDTWEAMEKCKDAGLAKSIGVSNFNCRQLERILNKPGLKYKPVCNQVECHLYLNQSKMLDYCKSKDIILVSYCTLGSSRDKTWVDQKSPVLLDDPVLCAIAKKYKQTPALVALRYQLQRGVVPLIRSFNAKRIKELTQVFEFQLASEDMKALDGLNRNFRYNNAKYFDDHPNHPFTDE fold2_MD_idx000109 test +nad+ CCCCCO MDLTNKNVIFVAALGGIGLDTSRELVKRNLKNFVILDRVENPTALAELKAINPKVNITFHTYDVTVPVAESKKLLKKIFDQLKTVDILINGAGILDDHQIERTIAINFTGLVNTTTAILDFWDKRKGGPGGIIANICSVTGFNAIHQVPVYSASKAAVVSFTNSLAKLAPITGVTAYSINPGITRTPLVHTFNSWLDVEPRVAELLLSHPTQTSEQCGQNFVKAIEANKNGAIWKLDLGTLEAIEWTKHWDSHI fold2_WT_idx000112 test +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MDSISLRVALNDGNFIPVLGFGTTVPEKVAKDEVIKATKIAIDNGFRHFDSAYLYEVEEEVGQAIRSKIEDGTVKREDIFYTSKLWSTFHRPELVRTCLEKTLKSTQLDYVDLYIIHFPMALQPGDIFFPRDEHGKLLFETVDICDTWEAMEKCKDAGLAKSIGVSNFNARQLERILNKPGLKYKPVCNQVECHLYLNQSKMLDYCKSKDIILVSYCTLGSSRDKTWVDQKSPVLLDDPVLCAIAKKYKQTPALVALRYQLQRGVVPLIRSFNAKRIKELTQVFEFQLASEDMKALDGLNRNFRYNNAKYFDDHPNHPFTDE fold2_MD_idx000116 test +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAGRWNLEGCTALVTGGSRGIGYGIVEELASLGASVYTCSRNQKELNDCLTQWRSKGFKVEASVCDLSSRSERQELMNTVANHFHGKLNILVNNAGIVIYKEAKDYTVEDYSLIMSINFEAAYHLSVLAHPFLKASERGNVVFISSVAGALAVPYEAVYGATKGAMDQLTRCLAFEWAKDNIRVNGVGPGVIATSLVEMTIQDPEQKENLNKLIDRCALRRMGEPKELAAMVAFLCFPAASYVTGQIIYVDGGLMANCGF fold2_MD_idx000128 test +nad+ CC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSTAGKVIKCKAAVLWEEKKPFSIEEVEVAPPKAHEVRIKMVATGICRSDDHVVSGTLVTPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFTPQCGKCRVCKHPEGNFCLKNDLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVTALSCCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGAIFGGFKSKDSVPKLVADFMAKKFALDPLITHVLPFEKINEGFDLLRSGESIRTILTF fold2_WT_idx000131 test +nad+ CC[C@@H](C)O MSTAGKVIKCKAAVLWEVMKPFSIEDVEVAPPKAYEVRIKMVTVGICGTDDHVVSGTMVTPLPVILGHEAAGIVESVGEGVTTVEPGDKVIPLALPQCGKCRICKTPERNYCLKNDVSNPRGTLQDGTSRFTCRGKPIHHFLGVSTFSQYTVVDENAVAKIDAASPMEKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSINPMLLLTGRTWKGAVYGGFKSKEDIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLRSGKSIRTILTF fold2_WT_idx000140 test +nad+ O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1 MDVTAKYELIGLMAYPIRHSLSPEMQNKALEKAGLPFTFMAFEVDNDSFPGAIEGLKALKMRGTGVSMPNKQLACEYVDELTPAAKLVGAINTIVNDDGYLRGYNTDGTGHIRAIKESGFDIKGKTMVLLGAGGASTAIGAQGAIEGLKEIKLFNRRDEFFDKALAFAQRVNENTDCVVTVTDLADQQAFAEALASADILTNGTKVGMKPLENESLVNDISLLHPGLLVTECVYNPHMTKLLQQAQQAGCKTIDGYGMLLWQGAEQFTLWTGKDFPLEYVKQVMGFGA fold2_MD_idx000155 test +nad+ O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1 MDVTAKYELIGLMAYPIRHSLSPEMQNKALEKAGLPFTYMAFEVDNDSFPGAIEGLKALKMRGTGVSMPNAQLACEYVDELTPAAKLVGAINTIVNDDGYLRGYNTDGTGHIRAIKESGFDIKGKTMVLLGAGGASTAIGAQGAIEGLKEIKLFNRRDEFFDKALAFAQRVNENTDCVVTVTDLADQQAFAEALASADILTNGTKVGMKPLENESLVNDISLLHPGLLVTECVYNPHMTKLLQQAQQAGCKTIDGYGMLLWQGAEQFTLWTGKDFPLEYVKQVMGFGA fold2_MD_idx000157 test +nad+ CCCCO MLYANPNTESSPVGFRKKYDNFI fold2_WT_idx000158 test +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MDVTAKYELIGLMAYPIRHSLSPEMQNKALEKAGLPFTYMAFEVDNDSFPGAIEGLKALKMRGTGVSMPNKQLACEYVDELTPAAKLVGAINTIVNDDGYLRGYNTAGTGHIRAIKESGFDIKGKTMVLLGAGGASTAIGAQGAIEGLKEIKLFNRRDEFFDKALAFAQRVNENTDCVVTVTDLADQQAFAEALASADILTNGTKVGMKPLENESLVNDISLLHPGLLVTECVYNPHMTKLLQQAQQAGCKTIDGYGMLLWQGAEQFTLWTGKDFPLEYVKQVMGFGA fold2_MD_idx000163 test +nad+ O=C1CO[C@H](CO)[C@@H](O)[C@@H]1O MNRWGLIGASTIGREWVIGAIRATGGEVVSMMDTSAERGAAYATENGIGKSVTSVEELVGDPDVDAVYVSTTNELHREQTLAAIRAGKHVLCEKPLAMTLEDAREMVVAAREAGVVLGTNHHLRNAAAHRAMRDAIAEGRIGRPIAARVFHAVYLPPHLQGWRLERPEAGGGVILDITVHDADTLRFVLNDDPAEAVAISHSAGMGKEGVEDGVMGGVRFQSGVIAQFHDAFTTKFAETGFEVHGTEGSLIGRNVMTQKPVGTVTLRNAEGESQLPLDPANLYETALAAFHSAIEGHGQPSATGEDGVWSLATGLAVVKAAATGQAAEIETGL fold2_MD_idx000171 test +nad+ O=C1CO[C@H](CO)[C@@H](O)[C@@H]1O MNRWGLIGASTIAREWVIGAIRATGGEVVSMMSTSAERGAAYATENGIGKSVTSVEELVGDPDVDAVYVSTTNELHREQTLAAIRAGKHVLCEGPLAMTLEDAREMVVAAREAGVVLGTNHHLRNAAAHRAMRDAIAEGRIGRPIAARVFHAVYLPPHLQGWRLERPEAGGGVILDITVHDADTLRFVLNDDPAEAVAISHSAGMGKEGVEDGVMGGVRFQSGVIAQFHDAFTTKFAETGFEVHGTEGSLIGRNVMTQKPVGTVTLRNAEGESQLPLDPANLYETALAAFHSAIEGHGQPSATGEDGVWSLATGLAVVKAAATGQAAEIETGL fold2_MD_idx000173 test +nad+ CC(=O)C(C)O MELFLAGRRVLVTGAGKGIGRGTVQALHATGARVVAVSRTQADLDSLVRECPGIEPVCVDLGDWEATERALGSVGPVDLLVNNAAVALLQPFLEVTKEAFDRSFEVNLRAVIQVSQIVARGLIARGVPGAIVNVSSQCSQRAVTNHSVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTSMGQATWSDPHKAKTMLNRIPLGKFAEVEHVVNAILFLLSDRSGMTTGSTLPVEGGFWAC fold2_WT_idx000189 test +retinol O=C([O-])C[C@H](O)C(=O)[O-] MLSRLRVVSTTCTLACRHLHIKEKGKPLMLNPRTNKGMAFTLQERQMLGLQGLLPPKIETQDIQALRFHRNLKKMTSPLEKYIYIMGIQERNEKLFYRILQDDIESLMPIVYTPTVGLACSQYGHIFRRPKGLFISISDRGHVRSIVDNWPENHVKAVVVTDGERILGLGDLGVYGMGIPVGKLCLYTACAGIRPDRCLPVCIDVGTDNIALLKDPFYMGLYQKRDRTQQYDDLIDEFMKAITDRYGRNTLIQFEDFGNHNAFRFLRKYREKYCTFNDDIQGTAAVALAGLLAAQKVISKPISEHKILFLGAGEAALGIANLIVMSMVENGLSEQEAQKKIWMFDKYGLLVKGRKAKIDSYAEPFTHSAPESIPDTFEDAVNILKPSTIIGVAGAGRLFTPDVIRAMASINERPVIFALSNPTAQAECTAEEAYTLTEGRCLFASGSPFGPVKLTDGRVFTPGQGNNVYIFPGVALAVILCNTRHISDSVFLEAAKALTSQLTDEELAQGRLYPPLANIQEVSINIAIKVTEYLYANKMAFRYPEPEDKAKYVKERTWRSEYDSLLPDVYEWPESASSPPVITE fold2_MD_idx000195 test +9-cis-retinol N[C@@H](CO)C(=O)O MKQIAFIGLGHMGAPMATNLLKAGYLLNVFDLVQSAVDGLVAAGASAARSARDAVQGADVVISMLPASQHVEGLYLDDDGLLAHIAPGTLVLECSTIAPTSARKIHAAARERGLAMLDAPVSGGTAGAAAGTLTFMVGGDAEALEKARPLFEAMGRNIFHAGPDGAGQVAKVCNNQLLAVLMIGTAEAMALGVANGLEAKVLAEIMRRSSGGNWALEVANPWPGVMENAPASRDYSGGFMAQLMAKDLGLAQEAAQASASSTPMGSLALSLYRLLLKQGYAERDFSVVQKLFDPTQGQ fold2_MD_idx000204 test +all-trans-retinal O=C([O-])C[C@H](O)C(=O)[O-] MLSRLRVVSTTCTLACRHLHIKEKGKPLMLNPRTNKGMAFTLQERQMLGLQGLLPPKIETQDIQALRFHRNLKKMTSPLEKYIYIMGIQERNEKLFYRILQKDIESLMPIVYTPTVGLACSQYGHIFRRPKGLFISISDRGHVRSIVDNWPENHVKAVVVTDGERILGLGDLGVYGMGIPVGKLCLYTACAGIRPDRCLPVCIDVGTDNIALLKDPFYMGLYQKRDRTQQYDDLIDEFMKAITDRYGRNTLIQFEDFGNHNAFRFLRKYREKYCTFNDDIQGTAAVALAGLLAAQKVISKPISEHKILFLGAGEAALGIANLIVMSMVENGLSEQEAQKKIWMFDKYGLLVKGRKAKIDSYQEPFTHSAPESIPDTFEDAVNILKPSTIIGVAGAGRLFTPDVIRAMASINERPVIFALSNPTAQAECTAEEAYTLTEGRCLFASGSPFGPVKLTDGRVFTPGQGNNVYIFPGVALAVILCNTRHISDSVFLEAAKALTSQLTDEELAQGRLYPPLANIQEVSINIAIKVTEYLYANKMAFRYPEPEDKAKYVKERTWRSEYDSLLPDVYEWPESASSPPVITE fold2_MD_idx000211 test +all-trans-retinal N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MLSTRTAAVAASASPASPWKLGGRSEGGASCDGCRTYRNTLRRRAAPAKVRALPPRRVDAVAMVSNAETETEKEQEEAAAASEELPVMPWATSVASGYTLLRDPHHNKGLAFTEEERDGHYLRGLLPPAVLSQELQIKKFMNTLRQYQTPLQRYIAMMNLQETDERLFYKLLIDNVVELLPFVYTPTVGEACQKYGSIFGRPQGLYVSLKDKGKVLEVLRNWPHRNIQVICVTDGERILGLGDLGCQGMGIPVGKLALYTALGGVDPSVCLPITIDVGTNNEFLLNDEFYIGLRQKRATGEEYDELIEEFMSAVKQFYGEKVLIQFEDFANHNAFDLLEKYSKSHLVFNDDIQGTASVVLAGLLAALKMVGGTLAEQTYLFLGAGEAGTGIGELIALEISKQTNAPIEECRKKVWLVDSKGLIVDSRKGSLQPFKKPWAHEHEPLKTLYDAVQSIKPTVLIGTSGVGRTFTKEIIEAMSSFNERPIIFSLSNPTSHSECTAEQAYTWSQGRSIFASGSPFAPVEYEGKTFVPGQSNNAYIFPGLGLGLVISGAVRVHEDMLLAASKALADQATQDNFEKGSIFPPFTSIRKISAHIAAAVAGKAYELGLATRLPPPSDLVKYAENCMYTPVYRNYR fold2_MD_idx000213 test +9-cis-retinal [Mn+2] MKRGYEVLRDPHLNKGMAFTLEERQQLNIHGLLPPCFLGQDVQVFSILKNFERLTSDLDRYILLMSLQDRNEKLFYKVLTSDIERFMPIVYTPTVGLASQQYGLAFRRPRGLFITIHDRGHIATMLKSWPESVIKAIVVTDGERILGLGDLGCYGMGIPVGKLALYTACGGVKPHECLPVMLDVGTDNEALLKDPLYIGLRHKRIRGQAYDDLLDEFMEAVTSRYGMNCLIQFEDFANANAFRLLHKYRNKYCTFNDDIQGTASVAVAGLLAALRITKNRLSDHTVLFQGAGEAALGIANLIVMAMEKEGVSKEAAVKRIWMVDSKGLIVKGRASLTAEKTRFAHEHAEMKNLEDIVKDIKPSVLIGVAAIGGAFTKEILQDMAAFNKRPIIFALSNPTSKAECTAEQCYKYTEGRGIFASGSPFDPVTLPNGKTLYPGQGNNSYVFPGVALGVIACGLKHIGEDVFLTTAEVIAEQVSEENLQEGRLYPPLVTIQHVSLKIAVRIAEEAYRNNTASTYPQPKDLEAFIQSQIYSTDYNSFVADSYTWPEEAMKVKL fold2_MD_idx000218 test +11-cis-retinal N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLDPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPDIAGQDKANPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTKDFESLMDGAKLLKCSEFGDAIIENM fold2_MD_idx000232 test +nad+ O=C(CO)[C@@H](O)[C@H](O)CO MELFLAGRRVLVTGAGKGIGRGTVQALHATGARVVAVSRTQADLDSLVRECPGIEPVCVDLGDWEATERALGSVGPVDLLVNNAAVALLQPFLEVTKEAFDRSFEVNLRAVIQVSQIVARGLIARGVPGAIVNVSSQCSQRAVTNHSVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTSMGQATWSDPHKAKTMLNRIPLGKFAEVEHVVNAILFLLSDRSGMTTGSTLPVEGGFWAC fold2_WT_idx000235 test +ethanol O=C(CO)[C@H](O)[C@@H](O)CO MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT fold2_WT_idx000239 test +ethanol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MELFLAGRRVLVTGAGKGIGRGTVQALHATGARVVAVSRTQADLDSLVRECPGIEPVCVDLGDWEATERALGSVGPVDLLVNNAAVALLQPFLEVTKEAFDRSFEVNLRAVIQVSQIVARGLIARGVPGAIVNVSSQCSQRAVTNHSVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTSMGQATWSDPHKAKTMLNRIPLGKFAEVEHVVNAILFLLSDRSGMTTGSTLPVEGGFWAC fold2_WT_idx000247 test +ethanol OC[C@@H](O)C(O)[C@@H](O)CO MELFLAGRRVLVTGAGKGIGRGTVQALHATGARVVAVSRTQADLDSLVRECPGIEPVCVDLGDWEATERALGSVGPVDLLVNNAAVALLQPFLEVTKEAFDRSFEVNLRAVIQVSQIVARGLIARGVPGAIVNVSSQCSQRAVTNHSVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTSMGQATWSDPHKAKTMLNRIPLGKFAEVEHVVNAILFLLSDRSGMTTGSTLPVEGGFWAC fold2_WT_idx000249 test +ethanol O=C(O)CC(C(=O)O)C(O)C(=O)O MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGNHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL fold2_MD_idx000264 test +ethanol O=C(O)CC(C(=O)O)C(O)C(=O)O MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGHHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL fold2_MD_idx000267 test +ethanol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIANILGGTVFREAIICKNIPRLVSGWVKPIIIGRHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL fold2_MD_idx000271 test +1-octanol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSPSAVDDAPKATGAAISVKPNIGVFTNPKHDLWISEAEPSADAVKSGADLKPGEVTIAVRSTGICGSDVHFWHAGCIGPMIVEGDHILGHESAGEVIAVHPTVSSLQIGDRVAIEPNIICNACEPCLTGRYNGCEKVEFLSTPPVPGLLRRYVNHPAVWCHKIGNMSWENGALLEPLSVALAGMQRAKVQLGDPVLVCGAGPIGLVSMLCAAAAGACPLVITDISESRLAFAKEICPRVTTHRIEIGKSAEETAKSIVSSFGGVEPAVTLECTGVESSIAAAIWASKFGGKVFVIGVGKNEISIPFMRASVREVDIQLQYRYSNTWPRAIRLIESGVIDLSKFVTHRFPLEDAVKAFETSADPKSGAIKVMIQSLD fold2_WT_idx000276 test +1-octanol [Mg+2] MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRNLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM fold2_MD_idx000282 test +1-octanol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAAAKPENLSLVVHGPGDLRLENYPIPEPGPNEVLLKMHSVGICGSDVHYWQHGRIGDFVVKKPMVLGHEASGTVVKVGSLVRHLQPGDRVAIEPGAPRETDEFCKIGRYNLSPTIFFCATPPDDGNLCRFYKHNANFCYKLPDNVTFEEGALIEPLSVGIHACRRAGVTLGNKVLVCGAGPIGLVSLLAAKAMGAAQVVVTDLSASRLSKAKEVGADFILQISNESPQEIAKKVEGLLGSKPEVTIECTGVETSIQAGIYATHSGGTLVLVGLGSEMTSVPLVHAATREVDIKGVFRYCNTWPMAISMLASKSVNVKPLVTHRFPLEKALEAFETSKKGLGLKVMIKCDPNDQNP fold2_WT_idx000285 test +retinol OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO AKPAAENLSLVVHGPGDLRLENYPIPEPGPNEVLLKMHSVGICGSDVHYWQGRIGDFVVKKPMVLGHEASGTVVKVGSLVRHLQPGDRVAIQPGAPRQTDEFCKIGRYNLSPTIFFCATPPDDGNLCRFYKHNANFCYKLPDNVTFEEGALIEPLSVGIHACRRAGVTLGNKVLVCGAGPIGLVNLLAAKAMGAAQVVVTDLSASRLSKAKEVGADFILEISNESPEEIAKKVEGLLGSKPEVTIECTGVETSIQAGIYATHSGGTLVLVGLGSEMTSVPLVHAATREVDIKGVFRYCNTWPMAISMLASKSVNVKPLVTHRFPLEKALEAFETSKKGLGLKVMIKCDPSDQNP fold2_WT_idx000292 test +retinol O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MQFNVAIMTKRTFGVIGLAVMGENLALNVESRGFPIAVFNRTPNKTEKFMAERAVGKDIKAAYTVEEFVQLLERPRKILVMVKAGGPVDAVINELKPLLEEGDMIIDGGNSLYEDTERRTKDLEATGLGFVGMGVSGGEEGALLGPSLMPGGTPAAYKELEPILTKIAAQVEDPDNPACVTFIGPGGAGHYVKMVHNGIEYGDMQLIAEAYDILKNGLGLSNEQLHEVFGQWNQTDELNSFLIEISTDIFAKKDPETGGHLIDYILDAAGQKGTGRWTVMSGLELGVPIPTIYAAVNARVMSSLKEERVAASGQLSGPSKTFSGDVEAWIPKVRDALYCSKMCSYAQGMALIAKASQEFGYDVNLPEIARIWKGGCIIRAGFLDKIKKAFKDNPQLPNLLLAPEFKQSILDRQGPWREVLMLANEMGIAVPAFSSSLDYFDSYRRAVLPQNLTQAQRDYFGAHTYERTDKPRGEFFHTEWLD fold2_MD_idx000293 test +4-oxoretinal N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MQIGLVGLGRMGLNLALNMLDHGHEVIGYAIGRATVDKAAAQGVKGTCSLEEMVGKLVAPRLVWLMIPAGKAVDEVIEQLVPSLAPGDIIVDGGNSHYRDTLRRYKFLKARGIRFADSGTSGGVEGARHGACCMVGAEDEVFAYLEPLFKDITVPGGYLHTGPPGSGHYVKMVHNGIEYGMMQAIGEGMEVLASAPFKLDLKEVARVWRHGSVIRGWLMDLMENALAKDNTLDGIKDIAYSSGEGLWTVEEALRLKVPAPVITAALVMRYRSEQEESFATKVVAALRHEFGGHDVARK fold2_MD_idx000297 test +2-propanol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKAIIVKPPNAGVQVKDVDEKKLDSYGKIKIRTIYNGICGVDREIVNGKLTLSTLPKGKDFLVLGHEAIGVVEESYHGFSQGDLVMPVNRRGCGICRNCLVGRPDFCETGEFGEAGIHKMDGFMREWWYDDPKYLVKIPKSIEDIGILAQPLADIEKSIEEILEVQKRVPVWTCDDGTLNCRKVLVVGTGPIGVLFTLLFRTYGLEVWMANRREPTEVEQTVIEETKTNYYNSSNGYDKLKDSVGKFDVIIDATGADVNILGNVIPLLGRNGVLGLFGFSTSGSVPLDYKTLQEIVHTNKTIIGLVNGQKPHFQQAVVHLASWKTLYPKAAKMLITKTVSINDEKELLKVLREKEHGEIKIRILWE fold2_MD_idx000309 test +ethanol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAFMKKYLLPILGLFMAYYYYSANEEFRPEMLQGKKVIVTGASKGIGREMAYHLAKMGAHVVVTARSKETLQKVVSHCLELGAASAHYIAGTMEDMTFAEQFVAQAGKLMGGLDMLILNHITNTSLNLFHDDIHHVRKSMEVNFLSYVVLTVAALPMLKQSNGSIVVVSSLAGKVAYPMVAAYSASKFALDGFFSSIRKEYSVSRVNVSITLCVLGLIDTETAMKAVSGIVHMQAAPKEECALEIIKGGALRQEEVYYDSSLWTTLLIRNPCRKILEFLYSTSYNMDRFINK fold2_WT_idx000315 test +nad+ C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C MDPKYQRVELNDGHFMPVLGFGTYAPPEVPRNRAVEVTKLAIEAGFRHIDSAYLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCTFFQPQMVQPALESSLKKLQLDYVDLYLLHFPMALKPGETPLPKDENGKVIFDTVDLSATWEVMEKCKDAGLAKSIGVSNFNCRQLEMILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSKDIVLVAHSALGTQRHKLWVDPNSPVLLEDPVLCALAKKHKQTPALIALRYQLQRGVVVLAKSYNEQRIRENIQVFEFQLTSEDMKVLDGLNRNYRYVVMDFLMDHPDYPFSDEY fold2_WT_idx000322 test +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALDKEAIAEKRASWRKATENGFKVGTYEELIPQADLVINLTPDKQHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG fold2_MD_idx000330 test +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MEGGRLGCAVCVLTGASRGFGRALAPQLAGLLSPGSVLLLSARSDSMLRQLKEELCTQQPGLQVVLAAADLGTESGVQQLLSAVRELPRPERLQRLLLINNAGTLGDVSKGFLNINDLAEVNNYWALNLTSMLCLTTGTLNAFSNSPGLSKTVVNISSLCALQPFKGWGLYCAGKAARDMLYQVLAVEEPSVRVLSYAPGPLDTNMQQLARETSMDPELRSRLQKLNSEGELVDCGTSAQKLLSLLQRDTFQSGAHVDFYDI fold2_WT_idx000332 test +nad+ O=C(O)C(=O)COP(=O)(O)O MAKVSLEKDKIKFLLVEGVHQKALESLRAAGYTNIEFHKGALDDEQLKESIRDAHFIGLRSRTHLTEDVINAAEKLVAIGCFCIGTNQVDLDAAAKRGIPVFNAPFSNTRSVAELVIGELLLLLRGVPEANAKAHRGVWNALAAGSFEARGKKLGIIGYGHIGTQLGILAESLGMYVYFYDIENKLPLGNATQVQHLSDLLNMSDVVSLHVPENPSTKNMMGAKEISLMKPGSLLINASRGTVVDIPALCDALASKHLAGAAIDVFPTEPATNSDPFTSPLCEFDNVLLTPHIGGSTQEAQENIGLEVAGKLIKYSDNGSTLSAVNFPEVSLPLHGGRRLMHIHENRPGVLTALNKIFAEQGVNIAAQYLQTSAQMGYVVIDIEADEDVAEKALQAMKAIPGTIRARLLY fold2_MD_idx000338 test +nad+ OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O MASGNPYTLKWGIMATGGIAETFCKDLLCNPAIRGADDVRHEIVAVASSSSSKRAEEFLQRIDGAFDAKTYGSYPELVADPNVDIVYVATPHSHHFQNTMLALEAGKNVLCEKAFTVTAAQARKLVETAKAKKLFLMEAVWTRYFPLSIKIRELIAAGEIGTVFRTIADLSINANSEQGQALKFADSHRMVNPDLAGGATLDLGVYPLTWVFQTLYHLQPEEDKEAPTVVASSNKYTTGADENTAIICSFPRHNSIGIASTTMRADTDPEKDTIPAVRIQGSKGEIQVFFPTYRPLKYKVVKTNGEAQTVDCPIPGDPARKGSGHGMFWEADECARCLRDGKLESATLPWKESIVIMETMEEALRQGGVTYPELITTDVYDPKSPLNTGNQ fold2_WT_idx000345 test +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MASGNPYTLKWGIMATGGIAETFCKDLLCNPAIRGADDVRHEIVAVASSSSSKRAEEFLQRIDGAFDAKTYGSYPELVADPNVDIVYVATPHSHHFQNTMLALEAGKNVLCEKAFTVTAAQARKLVETAKAKKLFLMEAVWTRYFPLSIKIRELIAAGEIGTVFRTIADLSINANSEQGQALKFADSHRMVNPDLAGGATLDLGVYPLTWVFQTLYHLQPEEDKEAPTVVASSNKYTTGADENTAIICSFPRHNSIGIASTTMRADTDPEKDTIPAVRIQGSKGEIQVFFPTYRPLKYKVVKTNGEAQTVDCPIPGDPARKGSGHGMFWEADECARCLRDGKLESATLPWKESIVIMETMEEALRQGGVTYPELITTDVYDPKSPLNTGNQ fold2_WT_idx000347 test +1-hexanol O=C(O)C(O)Cc1c[nH]c2ccccc12 MSQNLFNVEDYRKLRQKRLPKMVYDYLEGGAEDEYGVKHNRDVFQQWRFKPKRLVDVSRRSLQAEVLGKRQSMPLLIGPTALNGALWPKGDLALARAATKAGIPFVLSTASNMSIEDLARQCDGDLWFQLYVIHREIAQGMVLKALHTGYTTLVLTTDVAVNGYRERDLHNRFKIPMSYSAKVVLDGCLHPRWSLDFVRHGMPQLANFVSSQTSSLEMQAALMSRQMDASFNWEALRWLRDLWPHKLLVKGLLSAEDADRCIAEGADGVILSNHGGRQLDCAISPMEVLAQSVAKTGKPVLIDSGFRRGSDIVKALALGAEAVLLGRATLYGLAARGETGVDEVLTLLKADIDRTLAQIGCPDITSLSPDYLQNEGVTNTAPVDHLIGKGTHA fold2_MD_idx000359 test +cyclohexanol CCCCCCC(O)C(=O)[O-] MSQNLFNVEDYRKLRQKRLPKMVYDYLEGGAEDEYGVKHNRDVFQQWRFKPKRLVDVSRRSLQAEVLGKRQSMPLLIGPTALNGALWPKGDLALARAATKAGIPFVLSTASNMSIEDLARQCDGDLWFQLYVIHREIAQGMVLKALHTGYTTLVLTTDVAVNGYRERDLHNRFKIPMSYSAKVVLDGCLHPRWSLDFVRHGMPQLANFVSSQTSSLEMQAALMSRQMDASFNWEALRWLRDLWPHKLLVKGLLSAEDADRCIAEGADGVILSNHGGRQLDCAISPMEVLAQSVAKTGKPVLIDSGFRRGSDIVKALALGAEAVLLGRATLYGLAARGETGVDEVLTLLKADIDRTLAQIGCPDITSLSPDYLQNEGVTNTAPVDHLIGKGTHA fold2_MD_idx000361 test +methanol CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGAGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDPHK fold2_MD_idx000369 test +methanol COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 MSSGIHVALVTGGNKGIGLAIVRDLCRLFSGDVVLTARDVTRGQAAVQQLQAEGLSPRFHQLDIDDLQSIRALRDFLRKEYGGLDVLVNNAGIAFKVADPTPFHIQAEVTMKTNFFGTRDVCTELLPLIKPQGRVVNVSSIMSVRALKSCSPELQQKFRSETITEEELVGLMNKFVEDTKKGVHQKEGWPSSAYGVTKIGVTVLSRIHARKLSEQRKGDKILLNACCPGWVRTDMAGPKATKSPEEGAETPVYLALLPPDAEGPHGQFVSEKRVEQW fold2_WT_idx000370 test +methanol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MQDEYYMARALKLAQRGRFTTHPNPNVGCVIVKDGEIVGEGYHQRAGEPHAEVHALRMAGEKAKGATAYVTLEPCSHHGRTPPCCDALIAAGVARVVASMQDPNPQVAGRGLYRLQQAGIDVSHGLMMSEAEQLNKGFLKRMRTGFPYIQLKLGASLDGRTAMASGESQWITSPQARRDVQLLRAQSHAILTSSATVLADDPALTVRWSELDEQTQALYPQQNLRQPIRIVIDSQNRVTPVHRIVQQPGETWFARTQEDSREWPETVRTLLIPEHKGHLDLVVLMMQLGKQQINSIWVEAGPTLAGALLQAGLVDELIVYIAPKLLGSDARGLCTLPGLEKLADAPQFKFKEIRHVGPDVCLHLVGA fold2_WT_idx000379 test +glycol COc1ccccc1O MNTDRRTLLKLTAGLLLSPLARGQASFPEPPVLKSREGLLEVRLKAAPTPVTVAGREARLWTYGGSFPGPTLRVRPGDTVRLELENLLPESTNLHWHGLPISPKVDDPFLEIPPRETWSYVFTVPQDLAGTFWYHPHLHGRVAPQLFAGLAGAIVVESPVDGIPELREAEEHLLVLKDLELASGRPAAHTPMDWINGKEGNLLLVNGASRPTLRASKATLRLRLLNASNARYYRLQLEGHPLYLIASDGGFLEEPYEVPELLLAPGERAEVLVRFQKEGAFRLLALPYDRGVHMMGGMEHMGHGGMAMGTSQRPQTLLTLVAPPRPKPLPLPKALAKLPALSPNQARVTRRITFTEDMMAGRFFINGKTFDHRRVDFRGRVGDLEVWELENQGDMDHPFHLHTHPFQVLSVNGKAFPYRALKAVVNLKAKEVVRLLVPLKDLPGKTVFHCHIVEHEDRGMMGVLEVG fold2_MD_idx000391 test +glycol O=Cc1ccncc1 MAASCVLLHTGQKMPLIGLGTWKSEPGQVKAAIKYALTVGYRHIDCAAIYGNELEIGEALQETVGPGKAVPREELFVTSKLWNTKHHPEDVEPALRKTLADLQLEYLDLYLMHWPYAFERGDNPFPKNADGTIRYDATHYKDTWKALEALVAKGLVRALGLSNFSSRQIDDVLSVASVRPAVLQVECHPYLAQNELIAHCQARGLEVTAYSPLGSSDRAWRDPNEPVLLEEPVVQALAEKYNRSPAQILLRWQVQRKVICIPKSVTPSRILQNIQVFDFTFSPEEMKQLDALNKNLRFIVPMLTVDGKRVPRDAGHPLYPFNDPY fold2_WT_idx000395 test +glycol O=Cc1ccc(C(=O)O)cc1 MAASCVLLHTGQKMPLIGLGTWKSEPGQVKAAIKYALTVGYRHIDCAAIYGNELEIGEALQETVGPGKAVPREELFVTSKLWNTKHHPEDVEPALRKTLADLQLEYLDLYLMHWPYAFERGDNPFPKNADGTIRYDATHYKDTWKALEALVAKGLVRALGLSNFSSRQIDDVLSVASVRPAVLQVECHPYLAQNELIAHCQARGLEVTAYSPLGSSDRAWRDPNEPVLLEEPVVQALAEKYNRSPAQILLRWQVQRKVICIPKSVTPSRILQNIQVFDFTFSPEEMKQLDALNKNLRFIVPMLTVDGKRVPRDAGHPLYPFNDPY fold2_WT_idx000397 test +glycol CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MNLEKFVDELPIPEVAEPVKKNPRQTYYEIAMEEVFLKVHSDLPPTKLWTYNGGLPLPTIKANRNEKVKVKWMNKLPLKHFLPVDHTIHAGHHDEPEVKTVVHLHGGVTPASSDGYPEAWFSRDFEATGPFFEREVYEYPNHQQACTLWYHDHAMALTRLNVYAGLAGFYLISDAFEKSLELPKDEYDIPLMIMDRTFQEDGALFYPSRPNNTPEDSDLPDPSIVPFFCGETILVNGKVWPYLEVEPRKYRFRILNASNTRTYELHLDNDATILQIGSDGGFLPRPVHHQSFSIAPAERFDVIIDFSAYENQTIVLKNKAGCGQEVNPETDANIMQFKVTRPLKGRAAKTLRPIFKPLPPLRPSRADNERTLTLTGTQDKYGRPIWLLDNQFWNDPVTENPRLGSVEVWNIVNPTRLTHPIHLHLVQFRVIDRRPFDTDIYQSTGEIVYTGPNEAPPLHEQGYKDTIQAHAGEVIRIIARFVPYSGRYVWHCHILEHEDYDMMRPMDIIQ fold2_MD_idx000401 test +glycol CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MNLEKFVDELPIPEVAEPVKKNPRQTYYEIAMEEVFLKVHSDLPPTKLWTYNGGLPGPTIKANRNEKVKVKWMNKLPLKHFLPVDHTIHAGHHDEPEVKTVVHLHGGVTPASSDGYPEAWFSRDFEATGPFFEREVYEYPNHQQACTLWYHDHAMALTRLNVYAGLAGFYLISDAFEKSLELPKDEYDIPLMIMFRTFQEDGALFYPSRPNNTPEDSDLPDPSIVPFFCGETILVNGKVWPYLEVEPRKYRFRILNASNTRTYELHLDNDATILQIGSDGGFLPRPVHHQSFSIAPAERFDVIIDFSAYENQTIVLKNKAGCGQEVNPETDANIMQFKVTRPLKGRAAKTLRPIFKPLPPLRPSRADNERTLTLTGTQDKYGRPIWLLDNQFWNDPVTENPRLGSVEVWNIVNPTRLTHPIHLHLVQFRVIDRRPFDTDIYQSTGEIVYTGPNEAPPLHEQGYKDTIQAHAGEVIRIIARFVPYSGRYVWHCHILEHEDYDMMRPMDIIQ fold2_MD_idx000403 test +16-hydroxyhexadecanoic acid O=Cc1ccc([N+](=O)[O-])cc1 MAASCVLLHTGQKMPLIGLGTWKSEPGQVKAAVKYALSVGYRHIDCAAIYGNEPEIGEALKEDVGPGKAVPREELFVTSKLWNTKHHPEDVEPALRKTLADLQLEYLDLYLMHWPYAFERGDNPFPKNADGTICYDSTHYKETWKALEALVAKGLVQALGLSNFNSRQIDDILSVASVRPAVLQVECHPYLAQNELIAHCQARGLEVTAYSPLGSSDRAWRDPDEPVLLEEPVVLALAEKYGRSPAQILLRWQVQRKVICIPKSITPSRILQNIKVFDFTFSPEEMKQLNALNKNWRYIVPMLTVDGKRVPRDAGHPLYPFNDPY fold2_WT_idx000406 test +16-hydroxyhexadecanoic acid O=Cc1ccc([N+](=O)[O-])cc1 MLSAASRVVSRAAVHCALRSPPPEARALAMSRPPPPRVASVLGTMEMGRRMDAPASAAAVRAFLERGHTELDTAFMYSDGQSETILGGLGLGLGGGDCRVKIATKANPWDGKSLKPDSVRSQLETSLKRLQCPQVDLFYLHAPDHGTPVEETLHACQRLHQEGKFVELGLSNYASWEVAEICTLCKSNGWILPTVYQGMYNATTRQVETELFPCLRHFGLRFYAYNPLAGGLLTGKYKYEDKDGKQPVGRFFGNSWAETYRNRFWKEHHFEAIALVEKALQAAYGASAPSVTSAALRWMYHHSQLQGAHGDAVILGMSSLEQLEQNLAATEEGPLEPAVVDAFNQAWHLVAHECPNYFR fold2_WT_idx000410 test +16-hydroxyhexadecanoic acid CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHTDYDMMRPMDITDPHK fold2_MD_idx000410 test +16-hydroxyhexadecanoic acid COc1cccc(OC)c1O MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHTDYDMMRPMDITDPHK fold2_MD_idx000411 test +16-hydroxyhexadecanoic acid COc1cccc(OC)c1O MDRRGFNRRVLLGGAAAATSLSIAPEVAGAAPAAKGITARTAPAGGEVRHLKMYAEKLADGQMGYGFEKGKASVPGPLIEVNEGDTLHIEFTNTMDVRASLHVHGLDYEISSDGTAMNKSDVEPGGTRTYTWRTHKPGRRDDGTWRPGSAGYWHYHDHVVGTEHGTGGIRNGLYGPVIVRRKGDVLPDATHTIVFNDMTINNRKPHTGPDFEATVGDRVEIVMITHGEYYHTFHMHGHRWADNRTGILTGPDDPSRVIDNKITGPADSFGFQIIAGEGVGAGAWMYHCHAQSHSDMGMVGLFLVKKPDGTIPGYEPHEHGGATAKSGESGEPTGGAAAHEHEH fold2_MD_idx000417 test +16-hydroxyhexadecanoic acid CC(C)CCO MNNFNLHTPTRILFGKGAIAGLREQIPHDARVLITYGGGSVKKTGVLDQVLDALKGMDVLEFGGIEPNPAYETLMNAVKLVREQKVTFLLAVGGGSVLDGTKFIAAAANYPENIDPWHILQTGGKEIKSAIPMGCVLTLPATGSESNAGAVISRKTTGDKQAFHSAHVQPVFAVLDPVYTYTLPPRQVANGVVDAFVHTVEQYVTKPVDAKIQDRFAEGILLTLIEDGPKALKEPENYDVRANVMWAATQALNGLIGAGVPQDWATHMLGHELTAMHGLDHAQTLAIVLPALWNEKRDTKRAKLLQYAERVWNITEGSDDERIDAAIAATRNFFEQLGVPTHLSDYGLDGSSIPALLKKLEEHGMTQLGENHDITLDVSRRIYEAAR fold2_WT_idx000417 test +16-hydroxyhexadecanoic acid CCCCCCCCO MNNFNLHTPTRILFGKGAIAGLREQIPHDARVLITYGGGSVKKTGVLDQVLDALKGMDVLEFGGIEPNPAYETLMNAVKLVREQKVTFLLAVGGGSVLDGTKFIAAAANYPENIDPWHILQTGGKEIKSAIPMGCVLTLPATGSESNAGAVISRKTTGDKQAFHSAHVQPVFAVLDPVYTYTLPPRQVANGVVDAFVHTVEQYVTKPVDAKIQDRFAEGILLTLIEDGPKALKEPENYDVRANVMWAATQALNGLIGAGVPQDWATHMLGHELTAMHGLDHAQTLAIVLPALWNEKRDTKRAKLLQYAERVWNITEGSDDERIDAAIAATRNFFEQLGVPTHLSDYGLDGSSIPALLKKLEEHGMTQLGENHDITLDVSRRIYEAAR fold2_WT_idx000418 test +16-hydroxyhexadecanoic acid CCCC=O MAASCVLLHTGQKMPLIGLGTWKSEPGQVKAAVKYALSVGYRHIDCAAIYGNEPEIGEALKEDVGPGKAVPREELFVTSKLWNTKHHPEDVEPALRKTLADLQLEYLDLYLMHWPYAFERGDNPFPKNADGTICYDSTHYKETWKALEALVAKGLVQALGLSNFNSRQIDDILSVASVRPAVLQVECHPYLAQNELIAHCQARGLEVTAYSPLGSSDRAWRDPDEPVLLEEPVVLALAEKYGRSPAQILLRWQVQRKVICIPKSITPSRILQNIKVFDFTFSPEEMKQLNALNKNWRYIVPMLTVDGKRVPRDAGHPLYPFNDPY fold2_WT_idx000423 test +nad+ OC/C=C/c1ccccc1 MSTVAAYAAMSATEPLTKTTITRRDPGPHDVAIDIKFAGICHSDIHTVKAEWGQPNYPVVPGHEIAGVVTAVGSEVTKYRQGDRVGVGCFVDSCRECNSCTRGIEQYCKPGANFTYNSIGKDGQPTQGGYSEAIVVDENYVLRIPDVLPLDVAAPLLCAGITLYSPLRHWNAGANTRVAIIGLGGLGHMGVKLGAAMGADVTVLSQSLKKMEDGLRLGAKSYYATADPDTFRKLRGGFDLILNTVSANLDLGQYLNLLDVDGTLVELGIPEHPMAVPAFALALMRRSLAGSNIGGIAETQEMLNFCAEHGVTPEIELIEPDYINDAYERVLASDVRYRFVIDISAL fold2_WT_idx000426 test +nad+ CCCCO MSTVAAYAAMSATEPLTKTTITRRDPGPHDVAIDIKFAGICHSDIHTVKAEWGQPNYPVVPGHEIAGVVTAVGSEVTKYRQGDRVGVGCFVDSCRECNSCTRGIEQYCKPGANFTYNSIGKDGQPTQGGYSEAIVVDENYVLRIPDVLPLDVAAPLLCAGITLYSPLRHWNAGANTRVAIIGLGGLGHMGVKLGAAMGADVTVLSQSLKKMEDGLRLGAKSYYATADPDTFRKLRGGFDLILNTVSANLDLGQYLNLLDVDGTLVELGIPEHPMAVPAFALALMRRSLAGSNIGGIAETQEMLNFCAEHGVTPEIELIEPDYINDAYERVLASDVRYRFVIDISAL fold2_WT_idx000427 test +16-hydroxyhexadecanoic acid O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O MAAVRDYKTALEFAKSLPRLDGLSVQELMDSKTRGGLTYNDFLVLPGLVDFPSSEVSLQTKLTRNITLNTPFVSSPMDTVTESEMAIFMALLGGIGFIHHNCTPEDQADMVRRVKNYENGFINNPIVISPTTTVGEAKSMKERFGFSGFPVTEDGKRNGKLMGIVTSRDIQFVEDNSLLVQDVMTKNPVTGAQGITLSEGNEILKKIKKGKLLIVDDNGNLVSMLSRTDLMKNQNYPLASKSATTKQLLCGAAIGTIDADKERLRLLVEAGLDVVILDSSQGNSIFQLNMIKWIKETFPDLEIIAGNVATREQAANLIAAGADGLRIGMGSGSICITQEVMACGRPQGTAVYNVCEFANQFGIPCMADGGVQNIGHITKALALGSSTVMMGGMLAGTTESPGEYFYQDGKRLKAYRGMGSIDAMQKTGTKGNASTSRYFSESDSVLVAQGVSGAVVDKGSIKKFIPYLYNGLQHSCQDIGYKSLTLLKENVQSGKVRFEFRTASAQLEGGVHNLHSYEKRLHN fold2_WT_idx000433 test +benzyl alcohol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MANLRESSRDKSRWSLEGMTALVTGGSKGIGEAVVEELAMLGARVHTCARDETQLQESLREWQAKGFQVTTSVCDVSSRDQREKLMETVSSLFQGKLNILVNNAGTCITKPTIDYTSEDFSFLMSTNLESSFHLSQLAHPLLKSSGLGSIVLISSVASVVHVNVGSIYGATKGAMNQLARNLACEWASDSIKVNSVCPGFISTPLASNYFRNEEFKKEVENIIPTGRVGEANEVSSLVAYLCLPAASYVTGQTICVDGGFSVNGFTFKSLPLR fold2_WT_idx000446 test +benzyl alcohol C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY fold2_WT_idx000447 test +benzyl alcohol C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY fold2_WT_idx000448 test +benzyl alcohol Nc1c(N=Nc2ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc2)c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3)c([O-])c12.[Na+].[Na+].[Na+].[Na+] MNLEKFVDELPIPEVAEPVKKNPRQTYYEIAMEEVFLKVHSDLPPTKLWTYNGGLPGPTIKANRNEKVKVKWMNKLPLKHFLPVDHTIHAGHHDEPEVKTVVHLHGGVTPASSDGYPEAWFSRDFEATGPFFEREVYEYPNHQQACTLWYHDHAMALTRLNVYAGLAGFYLISDAFEKSLELPKDEYDIPLMIMDRTFQEDGALFYPSRPNNTPEDSDLPDPSIVPFFCGETILVNGKVWPYLEVEPRKYRFRILNASNTRTYELHLDNDATILQIGSDGGFLPRPVHHQSFSIAPAERFDVIIDFSAYENQTIVLKNKAGCGQEVNPETDANIMQFKVTRPLKGRAAKTLRPIFKPLPPLRPSRADNERTLTLTGTQDKYGRPILLLDNQFWNDPVTENPRLGSVEVWNIVNPTRGKHPIHLHLVQFRVIDRRPFDTDIYQSTGEIVYTGPNEAPPLHEQGYKDTIQAHAGEVIRIIARFVPYSGRYVWHCHILEHEDYDMMRPMDIIQ fold2_MD_idx000451 test +glycol CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGLTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVFHYPNQQRGAILWYHDHAMELTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTTNEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDPHK fold2_MD_idx000454 test +ethanol C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY fold2_WT_idx000460 test +ethanol COc1cccc(OC)c1O MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGLTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVFHYPNQQRGAILWYHDHAHALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTTNEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDPHK fold2_MD_idx000461 test +ethanol [Cl-] MGSVTPIPLPKIDEPEEYNTNYILFWNHVGLELNRVTHTVGGPLTGPPLSARALGMLHLAIHDAYFSICPPTDFTTFLSPDTENAAYRLPSPNGANDARQAVAGAALKMLSSLYMKPVEQPNPNPGANISDNAYAQLGLVLDRSVLEAPGGVDRESASFMFGEDVADVFFALLNDPRGASQEGYHPTPGRYKFDDEPTHPVVLIPVDPNNPNGPKMPFRQYHAPFYGKTTKRFATQSEHFLADPPGLRSNADETAEYDDAVRVAIAMGGAQALNSTKRSPWQTAQGLYWAYDGSNLIGTPPRFYNQIVRRIAVTYKKEEDLANSEVNNADFARLFALVDVACTDAGIFSWKEKWEFEFWRPLSGVRDDGRPDHGDPFWLTLGAPATNTNDIPFKPPFPAYPAGHATFGGAVFQMVRRYYNGRVGTWKDDEPDNIAIDMMISEELNGVNRDLRQPYDPTAPIEDQPGIVRTRIVRHFDSAWELMFENAISRIFLGVHWRFDAAAARDILIPTTTKDVYAVDNNGATVFQNVEDIRYTTRGTREDPEGLFPIGGVPLGIEIADEIFNNGLKPTPPEIQPMPQETPVQKPVGQQPVKGMWEEEQAPVVKEAP fold2_MD_idx000467 test +ethanol OO MGTQPARKLRNRVFPHPHNHRKEKPMANDQVPASKCPVMHGANTTGQNGNLNWWPNALNLDILHQHDRKTNPMDDGFNYAEAFQQLDLAAVKQDLHHLMTDSQSWWPADWGHYGGLMIRMAWHAAGTYRIADGRGGAATGNQRFAPLNSWPDNVNLDKARRLLWPIKKKYGNKLSWGDLIILAGTMAYESMGLKVYGFAGGREDIWHPEKDIYWGAEKEWLASSDHRYGSEDRESLENPLAAVQMGLIFVNPEGVDGHPDPLCTAQDVRTTFARMAMNDEETVALTAGGHTVGKCHGNSKAELIGPEPEGADVVEQGLGWHNQNGKGVGRETMSSGIEGAWTTHPTQWDNGYFYMLFNHEWELKKSPAGAWQWEPVNIKEEDKPVDVEDPNIRHNPIMTDADMAMIKDPIYRQISERFYREPDYFAEVFAKAWFKLTHRDLGPKSRYLGPDVPQEDLIWQDPIPPVDYTLSEGEIKELEQQILASGLTVSELVCTAWDSARTFRSSDYRGGANGARIRLEPQKNWPGNEPTRLAKVLAVLENIQANFAKPVSLADLIVLGGGAAIAKAALDGGIEVNVPFLPGRGDATQAMTDAESFTPLEPIHDGYRNWLKQDYAVSPEELLLERTQLMGLTAPEMTVLIGGMRVLGTNHGGTKHGVFTDRVGVLSNDFFVNLTDMAYQWRPAGNNLYEIGDRQTGEVKWTATKVDLVFGSNSILRSYAEVYAQDDNREKFVRDFVAAWTKVMNADRFDLPRG fold2_MD_idx000474 test +ethanol N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MPVDKNLRDLEPGIHTDLEGRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQAQTSELWLKLLAHELRAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVLETLTPSEYMGFRDVLGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAGQARLREVLEAPSLYEEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPVFERIYENTDRYWREYSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTGGSSGVGFLQQALALTFFPELFDVRTSVGVDNRPPQGSADAGKR fold2_MD_idx000483 test +ethanol N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MSGCPFLGNNFGYTFKKLPVEGSEEDKSQTGVNRASKGGLIAGNYLHLEKVLNAQELQSETKGNKIHDEHLFIITHQAYELWFKQILWELDSVREIFQNGHVRDERNMLKVVSRMHRVSVILKLLVQQFSILETMTALDFNDFREYLSPASGFQSLQFRLLENKIGVLQNMRVPYNRRHYRDNFKGEENELLLKSEQEKTLLELVEAWLERTPGLEPHGFNFWGKLEKNITRGLEEEFIRIQAKEESEEKEEQVAEFQKQKEVLLSLFDEKRHEHLLSKGERRLSYRALQGALMIYFYREEPRFQVPFQLLTSLMDIDSLMTKWRYNHVCMVHRMLGSKAGTGGSSGYHYLRSTVSDRYKVFVDLFNLSTYLIPRHWIPKMNPTIHKFLYTAEYCDSSYFSSDESD fold2_MD_idx000485 test +1-octanol CC(=O)CO MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF fold2_WT_idx000488 test +1-octanol OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF fold2_WT_idx000489 test +1-octanol O=C(O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF fold2_WT_idx000491 test +nadh N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MAHAMENSWTISKEYHIDEEVGFALPNPQENLPDFYNDWMFIAKHLPDLIESGQLRERVEKLNMLSIDHLTDHKSQRLARLVLGCITMAYVWGKGHGDVRKVLPRNIAVPYCQLSKKLELPPILVYADCVLANWKKKDPNKPLTYENMDVLFSFRDGDCSKGFFLVSLLVEIAAASAIKVIPTVFKAMQMQERDTLLKALLEIASCLEKALQVFHQIHDHVNPKAYFSVLRIYLSGWKGNPQLSDGLVYEGFWEDPKEFAGGSAGQSSVFQCFDVLLGIQQTAGGGHAAQFLQDMRRYMPPAHRNFLCSLESNPSVREFVLSKGDAGLREAYDACVKALVSLRSYHLQIVTKYILIPASQQPKENKTSEDPSKLEAKGTGGTDLMNFLKTVRSTTEKSLLKEG fold2_MD_idx000501 test +(s)-(+)-2-butanol NCCS(=O)(=O)O MSERLSITPLGPYIGAQISGADLTRPLSDNQFEQLYHAVLRHQVVFLRDQAITPQQQRALAQRFGELHIHPVYPHAEGVDEIIVLDTHNDNPPDNDNIHTDVTFIETPPAGAILAAKELPSTGGDTLWTSGIAAYEALSVPFRQLLSGLRAEHDFRKSFPEYKYRKTEEEHQRWREAVAKNPPLLHPVVRTHPVSGKQALFVNEGFTTRIVDVSEKESEALLSFLFAHITKPEFQVRWRWQPNDIAIWDNRVTQHYANADYLPQRRIMHRATILGDKPFYRAG fold2_MD_idx000513 test +ethanol O=CC(O)CO MATFVELSTKAKMPIVGLGTWKSPLGKVKEAVKVAIDAGYRHIDCAYVYQNEHEVGEAIQEKIQEKAVKREDLFIVSKLWPTFFERPLVRKAFEKTLKDLKLSYLDVYLIHWPQGFKSGDDLFPKDDKGNAIGGKATFLDAWEAMEELVDEGLVKALGVSNFSHFQIEKLLNKPGLKYKPVTNQVECHPYLTQEKLIQYCHSKGITVTAYSPLGSPDRPWAKPEDPSLLEDPKIKEIAAKHKKTAAQVLIRFHIQRNVIVIPKSVTPARIVENIQVFDFKLSDEEMATILSFNRNWRACNVLQSSHLEDYPFNAEY fold2_WT_idx000518 test +amp OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF fold2_WT_idx000525 test +acetaldehyde N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFARTTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGARIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG fold2_MD_idx000535 test +ethanol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFARTTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGNRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG fold2_MD_idx000538 test +1-hexanol Clc1cccc2[nH]ccc12 MLASGMLLVALLVCLTVMVLMSVWQQRKSKGKLPPGPTPLPFIGNYLQLNTEQMYNSLMKISERYGPVFTIHLGPRRVVVLCGHDAVREALVDQAEEFSGRGEQATFDWVFKGYGVVFSNGERAKQLRRFSIATLRDFGMGKRGIEERIQEEAGFLIDALRGTGGANIDPTFFLSRTVSNVISSIVFGDRFDYKDKEFLSLLRMMLGIFQFTSTSTGQLYEMFSSVMKHLPGPQQQAFQCLQGLEDFIAKKVEHNQRTLDPNSPRDFIDSFLIRMQEEEKNPNTEFYLKNLVMTTLQLFVGGTETVSTTLRYGFLLLMKHPEVEAKVHEEIDRVIGKNRQPKFEDRAKMPYMEAVIHEIQRFGDVVPMSLARRVKKDTKFRDFFLPKGTEVYPMLGSVLRDPSFFSNPQDFNPQHFLNEKGQFKKSDAFVPFSIGKRNCFGEGLARMELFLFFTTVMQNFRLKSSQSPKDIDVSPKHVGFATIPRNYTMSFLPR fold2_MD_idx000550 test +benzyl alcohol Clc1cccc2[nH]ccc12 MLASGMLLVALLVCLTVMVLMSVWQQRKSKGKLPPGPTPLPFIGNYLQLNTEQMYNSLMKISERYGPVFTIHLGPRRVVVLCGHDAVREALVDQAEEFSGRGEQATFDWVFKGYGVVFSNGERAKQLRRFSIATLRDFGVGKRGIEERIQEEAGFLIDALRGTGGANIDPTFFLSRTVSNVISSIVFGDRFDYKDKEFLSLLRMMLGIFQFTSTSTGQLYEMFSSVMKHLPGPQQQAFQLLQGLEDFIAKKVEHNQRTLDPNSPRDFIDSFLIRMQEEEKNPNTEFYLKNLVMTTLQLFIGGTETVSTTLRYGFLLLMKHPEVEAKVHEEIDRVIGKNRQPKFEDRAKMPYMEAVIHEIQRFGDVIPMSLARRVKKDTKFRDFFLPKGTEVYPMLGSVLRDPSFFSNPQDFNPQHFLNEKGQFKKSDAFVPFSIGKRNCFGEGLARMELFLFFTTVMQNFRLKSSQSPKDIDVSPKHVGFATIPRNYTMSFLPR fold2_MD_idx000556 test +12-hydroxydodecanoic acid c1ccc(COc2cccc3[nH]ccc23)cc1 MLASGMLLVALLVCLTVMVLMSVWQQRKSKGKLPPGPTPLPFIGNYLQLNTEQMYNSLMKISERYGPVFTIHLGPRRVVVLCGHDAVREALVDQAEEFSGRGEQATFDWVFKGYGVVFSNGERAKQLRRFSIATLRDFGMGKRGIEERIQEEAGFLIDALRGTGGANIDPTFFLSRTVSNVISSIVFGDRFDYKDKEFLSLLRMMLGIFQFTSTSTGQLYEMFSSVMKHLPGPQQQAFQLLQGLEDFIAKKVEHNQRTLDPNSPRDFIDSFLIRMQEEEKNPNTEFYLKNLVMTTLQLFVGGTETVSTTLRYGFLLLMKHPEVEAKVHEEIDRVIGKNRQPKFEDRAKMPYMEAVIHEIQRFGDVIPMSLARRVKKDTKFRDFFLPKGTEVYPMLGSVLRDPSFFSNPQDFNPQHFLNEKGQFKKSDAFVPFSIGKRNCFGEGLARMELFLFFTTVMQNFRLKSSQSPKDIDVSPKHVGFATIPRNYTMSFLPR fold2_MD_idx000561 test +nadh N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAASSTNARLTNPPRLLSKPRLSPTSVANLRFPAADFSTRFFADSSSPRLRSVPFPVVFSDQRRRRSMEPSNVYVASNSTEMEIGSHDIVKNPSLICAPVMADSIDKMVIETSKAHELGADLVEIRLDWLKDFNPLEDLKTIIKKSPLPTLFTYRPKWEGGQYEGDENERRDVLRLAMELGADYIDVELQVASEFIKSIDGKKPGKFKVIVSSHNYQNTPSVEDLDGLVARIQQTGADIVKIATTAVDIADVARMFHITSKAQVPTIGLVMGERGLMSRILCSKFGGYLTFGTLDSSKVSAPGQPTIKDLLDLYNFRRIGPDTKVYGIIGKPVSHSKSPIVHNQAFKSVDFNGVYVHLLVDNLVSFLQAYSSSDFAGFSCTIPHKEAALQCCDEVDPLAKSIGAVNTILRRKSDGKLLGYNTDCIGSISAIEDGLRSSGDPSSVPSSSSPLASKTVVVIGAGGAGKALAYGAKEKGAKVVIANRTYERALELAEAIGGKALSLTDLDNYHPEDGMVLANTTSMGMQPNVEETPISKDALKHYALVFDAVYTPRITRLLREAEESGAITVSGSEMFVRQAYEQFEIFTGLPAPKELYWQIMSKY fold2_WT_idx000566 test +nadph Cn1c(=N)[nH]c2c3cccnc3ccc21 MALSQSVPFSATELLLASAIFCLVFWVLKGLRPRVPKGLKSPPEPWGWPLLGHVLTLGKNPHLALSRMSQRYGDVLQIRIGSTPVLVLSRLDTIRQALVRQGDDFKGRPDLYTSTLITDGQSLTFSTDSGPVWAARRRLAQNALNTFSIASDPASSSSCYLEEHVSKEAKALISRLQELMAGPGHFDPYNQVVVSVANVIGAMCFGQHFPESSDEMLSLVKNTHEFVETASSGNPLDFFPILRYLPNPALQRFKAFNQRFLWFLQKTVQEHYQDFDKNSVRDITGALFKHSKKGPRASGNLIPQEKIVNLVNDIFGAGFDTVTTAISWSLMYLVTKPEIQRKIQKELDTVIGRERRPRLSDRPQLPYLEAFILETFRHSSFLPFTFPHSTTRDTTLNGFYIPKKCCVFVNQWQVNHDPELWEDPSEFRPERFLTADGTAINKPLSEKMMLFGMGKRRCIGEVLAKWEIFLFLAILLQQLEFSVPPGVKVDLTPIYGLTMKHARCEHVQARLRFSIN fold2_MD_idx000570 test +xylitol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MYTSFHRIDLPRTIVVGGGVLDKAGGYVSGVAQRGSYVLVVSGPTVSSKYFERLRASLEAEGLTVGLKIIRDATVETAEEVAREALESRIEVVAGLGGGKSIDVAKYASKRAGSVFVSIPTVASHDGITSPFSSLKGFDKPISRPAKAPEAIIIDVDVIAEAPRRYNIAGFGDLIGKYTAVLDWRLAHKLRLEYYGEYAASLALLSAKHVSQYAEEIALGTREGYRVLLEALVSSGVSMCIAGSTRPASGSEHLFAHALHIVARNKPLHGEAVGVGTIMMAYLHGKNWRRIRGLLKTVGAPTNAKELGVEDDEVVEALTIAARIRPERYTILGEKGLTREAAEALARKTGVI fold2_WT_idx000572 test +xylitol CCOc1ccc(N=C(C)O)cc1 MALSQSVPFSATELLLASAIFCLVFWVLKGLRPRVPKGLKSPPEPWGWPLLGHVLTLGKNPHLALSRMSQRYGDVLQIRIGSTPVLVLSRLDTIRQALVRQGDDFKGRPDLYTSTLITDGQSLTFSTDSGPVWAARRRLAQNALNTFSIASDPASSSSCYLEEHVSKEAKALISRLQELMAGPGHFDPYNQVVVSVANVIGAMCFGQHFPESSDEMLSLVKNTHEFVETASSGNPLDFFPILRYLPNPALQRFKAFNQRFLWFLQKTVQEHYQDFDKNSVRDITGALFKHSKKGPRASGNLIPQEKIVNLVNDIFGAGFDTVTTAISWSLMYLVTKPEIQRKIQKELDTVIGRERRPRLSDRPQLPYLEAFILETFRHSSFLPFTIPHSTTRDTTLNGFYIPKKCYVFVNQWQVNHDPELWEDPSEFRPERFLTADGTAINKPLSEKMMLFGMGKRRCIGEVLAKWEIFLFLAILLQQLEFSVPPGVKVDLTPIYGLTMKHARCEHVQARLRFSIN fold2_MD_idx000575 test +2,3-pentanedione C[C@H](O)C(=O)[O-] VLVGSGMIGGVMATLIVQKNLGDVVMFDIVKNMPLGKALDTSHTNVMAYSNCQVTGSNTYEDLKGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNYCPNAFIIVVTNPADVMVQLLHQHSGVSKNKIVGLGGVLDTSRLKYYISQKLNVCPRDVNAHIVGAHGNKMVVLKRYITVGGIPLQEFINNKKITDAELDAIFDRTVNTALEIVNYHASPYVAPAAAIIEMAESYLKDLKKVLICSTLLEGQYGHTGVFGGTPLVLGCNGVEQVFELQLNAEEKKMFDDAI fold2_WT_idx000584 test +2,3-pentanedione C=C(C)[C@H]1CC[C@@]2(C1)C(C)=CCC[C@H]2C MQFFSLVSIFLFLSFLFLLRKWKNSNSQSKKLPPGPWKLPLLGSMLHMVGGLPHHVLRDLAKKYGPLMHLQLGEVSAVVVTSPDMAKEVLKTHDIAFASRPKLLAPEIVCYNRSDIAFCPYGDYWRQMRKICVLEVLSAKNVRSFSSIRRDEVLRLVNFVRSSTSEPVNFTERLFLFTSSMTCRSAFGKVFKEQETFIQLIKEVIGLAGGFDVADIFPSLKFLHVLTGMEGKIMKAHHKVDAIVEDVINEHKKNLAMGKTNGALGGEDLIDVLLRLMNDGGLQFPITNDNIKAIIFDMFAAGTETSSSTLVWAMVQMMRNPTILAKAQAEVREAFKGKETFDENDVEELKYLKLVIKETLRLHPPVPLLVPRECREETEINGYTIPVKTKVMVNVWALGRDPKYWDDADNFKPERFEQCSVDFIGNNFEYLPFGGGRRICPGISFGLANVYLPLAQLLYHFDWKLPTGMEPKDLDLTELVGITIARKSDLMLVATPYQPSRE fold2_MD_idx000585 test +2,3-hexanedione C[C@H](O)C(=O)[O-] MTPKPKIVLVGSGMIGGVMATLIVQKNLGDVVMFDVVKNMPQGKALDTSHSNVMAYSNCKVTGSNSYDDLKGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNLCPNAFIIVVTNPVDVMVQLLFEHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNALIVGAHGNKMVLLKRYITVGGIPLQEFINNKKITDEEVEGIFDRTVNTALEIVNLLASPYVAPAAAIIEMAESYLKDIKKVLVCSTLLEGQYGHSNIFGGTPLVIGGTGVEQVIELQLNAEEKTKFDEAVAETKRMKALI fold2_WT_idx000586 test +3,4-hexanedione N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MTPKPKIVLVGSGMIGGVMATLIVQKNLGDVVMFDVVKNMPQGKALDTSHSNVMAYSNCKVTGSNSYDDLKGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNLCPNAFIIVVTNPVDVMVQLLFEHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNALIVGAHGNKMVLLKRYITVGGIPLQEFINNKKITDEEVEGIFDRTVNTALEIVNLLASPYVAPAAAIIEMAESYLKDIKKVLVCSTLLEGQYGHSNIFGGTPLVIGGTGVEQVIELQLNAEEKTKFDEAVAETKRMKALI fold2_WT_idx000590 test +acetoin CC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 VLVGSGMIGGVMATLIVQKNLGDVVMFDVVKNMPQGKALDTSHSNVMAYSNCKVTGSNSYDDLKGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNLCPNAFIIVVTNPVDVMVQLLFEHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNALIVGAHGNKMVLLKRYITVGGIPLQEFINNKKITDEEVEGIFDRTVNTALEIVNLLASPYVAPAAAIIEMAESYLKDIKKVLVCSTLLEGQYGHSNIFGGTPLVIGGTGVEQVIELQLNAEEKTKFDEAV fold2_WT_idx000599 test +acetoin CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MTSKVPVFRLDDLKSGKVLTELAEAVTTKGIFYLTESGLVDDDHTSARETCVDFFKNGSEEEKRAVTLADRNARRGFSALEWESTAVVTETGKYSDYSTCYSMGIGGNLFPNRGFEDVWQDYFDRMYGAAKDVARAVLNSVGAPLAGEDIDDFVECDPLLRLRYFPEVPEDRVAEEEPLRMGPHYDLSTITLVHQTACANGFVSLQCEVDGEFVDLPTLPGAMVVFCGAVGTLATGGKVKAPKHRVKSPGRDQRVGSSRTSSVFFLRPKPDFSFNVQQSREWGFNVRIPSERTTFREWLGGNYVNIRRDKPAAAEAAVPAAAPVSTAAPIAT fold2_MD_idx000601 test +acetoin N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MATLKEKLMTPVAAASAVPSSKITVVGVGQVGMACAVSILGKGLCDELALVDVLEDKLKGEMMDLQHGSLFLQTHKIVADKDYAVTANSKIVVVTAGVRQQEGESRLNLVQRNVGVFKGIIPQIVKYSPNCTILVVSNPVDILTYVTWKLSGLPKHRVIGSGCNLDTARFRYLMAERLGIHPTSCHGWILGEHGDSSVAVWSGVNVAGVSLQELNPAMGTDKDSENWKEVHKQVVESAYEVIRLKGYTNWAIGLSVAELCETMLKNLCRVHSVSTLVKGTYGIENDVFLSLPCVLSASGLTSVINQKLKDDEVAQLKKSADTLWSIQKDLKDM fold2_WT_idx000604 test +acetoin O=C(O)CCC(=O)C(=O)O MKNNGGARVVVIGAGFVGASYVFALMNQGIADEIVLIDANESKAIGDAMDFNHGKVFAPKPVDIWHGDYDDCRDADLVVICAGANQKPGETRLDLVDKNIAIFRSIVESVMASGFQGLFLVATNPVDILTYATWKFSGLPHERVIGSGTILDTARFRFLLGEYFSVAPQNVHAYIIGEHGDTELPVWSQAYIGVMPIRKLVESKGEEAQKDLERIFVNVRDAAYQIIEKKGATYYGIAMGLARVTRAILHNENAILTVSAYLDGLYGERDVYIGVPAVINRNGIREVIEIELNDDEKNRFHHSAATLKSVLARAFTR fold2_WT_idx000608 test +nadph [Co+2] MTAAAGNKDHQKVILVGDGAVGSSYAFALVTQNIAQEVGIIDINVPKTEGDALDLSHALAFTSPKKIYAATYDDCHDADLVVLTAGAPQKPGETRLDLVHKNLKINKEIVTTIVDSGFNGIFLVAANPVDILTYSTWKFSGFPKERVIGSGTSLDSARFRQAIAELVDVDARNVHAYILGEHGDTEFPVWSHANVAGLQIYEWVKNNPDVDEEAMVNLFFNVRDAAYTIIEKKGATFYGIAVALARITKAILNDENSVLPLSVYLEGEYGQNDIYIGAPAIINRQGVKQVIEIPLTDAEQEKMEASASALKEVIETAFAKFEAEEAK fold2_WT_idx000611 test +nadh CC(C)CC(=O)C(=O)O MDTTVPTFSLAELQQGLHQDEFRRCLRDKGLFYLTDCGLTDTELKSAKDLVIDFFEHGSEAEKRAVTSPVPTMRRGFTGLESESTAQITNTGSYSDYSMCYSMGTADNLFPSGDFERIWTQYFDRQYTASRAVAREVLRATGTEPDGGVEAFLDCEPLLRFRYFPQVPEHRSAEEQPLRMAPHYDLSMVTLIQQTPCANGFVSLQAEVGGAFTDLPYRPDAVLVFCGAIATLVTGGQVKAPRHHVAAPRRDQIAGSSKTSSVFFLRPNADFTFSVPLARECGFDVSLDGETATFQDWIGGNYVNIRRTSKA fold2_MD_idx000614 test +nadh CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O MDTTVPTFSLAELQQGLHQDEFRRCLRDKGLFYLTDCGLTDTELKSAKDLVIDFFEHGSEAEKRAVTSPVPTMRRGFTGLESESTAQITNTGSYSDYSMCYSMGTADNLFPSGDFERIWTQYFDRQYTASRAVAREVLRATGTEPDGGVEAFLDCEPLLRFRYFPQVPEHRSAEEQPLRMAPHYDLSMVTLIQQTPCANGFVSLQAEVGGAFTDLPYRPDAVLVFCGAIATLVTGGQVKAPRHHVAAPRRDQIAGSSFTSSVFFLRPNADFTFSVPLARECGFDVSLDGETATFQDWIGGNYVNIRRTSKA fold2_MD_idx000616 test +dihydroxyacetone C[C@H](O)C(=O)[O-] MTGTVSRRKKIAMIGSGMIGGTMGYLCVLRELADVVLFDVVTGMPEGKALDDSQATSIADTNVSVTSANQYEKIAGSDVVIITAGLTKVPGKSDKEWSRNDLLPFNAKIIREVAQGVKKYCPLAFVIVVTNPLDCMVKCFHEASGLPKNMVCGMANVLDSARFRRFIADQLEISPRDIQATVIGTHGDHMLPLARYVTVSGFPLREFIKKGKMTEAKLAEIVERTKKAGGEIVRLLGQGSAYYAPALSAITMAQAFLKDEKRVLPCSVYCQGEYGLHDMFIGLPAVIGGGGIEQVIELELTHEEQECFRKSVDDVVELNKSLAALG fold2_WT_idx000621 test +l-erythrulose COc1ccccc1O MSRQSISLRFPLLLLLLSPSPVFSADPGAPAPVNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPEIWTWLRTTLRPSPSFIHFLLTHGRWLWDFVNATFIRDTLMRLVLTVRSNLIPSPPTYNIAHDYISWESFSNVSYYTRILPSVPRDCPTPMDTKGKKQLPDAEFLSRRFLLRRKFIPDPQSTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDNLERQYQLRLFKDGKLKYQMLNGEVYPPSVEEAPVLMHYPRGIPPQSQMAVGQEAFGLLPGLMLYATIWLREHNRVCDLLKAEHPTWGDEQLFQTARLILIGETIKIVIEEYVQQLSGYFLQLKFDPELLFGAQFQYRNRIAMEFNQLYHWHPLMPDSFRVGPQDYSYEQFLFNTSMLVDYGVEALVDAFSRQPAGRIGGGRNIDHHILHVAVDVIKESRVLRLQPFNEYRKRFGMKPYTSFQELTGEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEMGAPFSLKGLLGNPICSPEYWKASTFGGEVGFNLVKTATLKKLVCLNTKTCPYVSFHVPDPRQEDRPGVERPPTEL fold2_MD_idx000628 test +d-erythrose OO MSRQSISLRFPLLLLLLSPSPVFSADPGAPAPVNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPEIWTWLRTTLRPSPSFIHFLLTHGRWLWDFVNATFIRDTLMRLVLTVRSNLIPSPPTYNIAHDYISWESFSNVSYYTRILPSVPRDCPTPMDTKGKKQLPDAEFLSRRFLLRRKFIPDPQSTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDNLERQYQLRLFKDGKLKYQMLNGEVYPPSVEEAPVLMHYPRGIPPQSQMAVGQEAFGAAPGLMLYATIWLREHNRVCDLLKAEHPTWGDEQLFQTARLILIGETIKIVIEEYVQQLSGYFLQLKFDPELLFGAQFQYRNRIAMEFNQLYHWHPLMPDSFRVGPQDYSYEQFLFNTSMLVDYGVEALVDAFSRQPAGRIGGGRNIDHHILHVAVDVIKESRVLRLQPFNEYRKRFGMKPYTSFQELTGEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEMGAPFSLKGLLGNPICSPEYWKASTFGGEVGFNLVKTATLKKLVCLNTKTCPYVSFHVPDPRQEDRPGVERPPTEL fold2_MD_idx000636 test +d-threose CC(=O)C(=O)[O-] MTKVFAYAIRKDEEPFLNEWKEAHKDIDVDYTDKLLTPETAKLAKGADGVVVYQQLDYTADTLQALADAGVTKMSLRNVGVDNIDMDKAKELGFQITNVPVYSPNAIAEHAAIQAARVLRQDKRMDEKMAKRDLRWAPTIGREVRDQVVGVVGTGHIGQVFMRIMEGFGAKVIAYDIFKNPELEKKGYYVDSLDDLYKQADVISLHVPDVPANVHMINDKSIAEMKDGVVIVNCSRGRLVDTDAVIRGLDSGKIFGFVMDTYEDEVGVFNKDWEGKEFPDKRLADLIDRPNVLVTPHTAFYTTHAVRNMVVKAFNNNLKLINGEKPDSPVALNKNKF fold2_WT_idx000641 test +l-threose N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKNVGFIGWRGMVGSVLMQRMVEERDFDAILPVFFSTSQLGQAAPSFGGTTGTLQDAFDLEALKALDIIVTCQGGDYTNEIYPKLRESGWQGYWIDAASSLRMKDDAIIILDPVNQDVITDGLNNGIRTFVGGNCTVSLMLMSLGGLFANDLVDWVSVATYQAASGGGARHMRELLTQMGHLYGHVADELATPSSAILDIERKVTTLTRSGELPVDNFGVPLAGSLIPWIDKQLDNGQSREEWKGQAETNKILNTSSVIPVDGLCVRVGALRCHSQAFTIKLKKDVSIPTVEELLAAHNPWAKVVPNDREITMRELTPAAVTGTLTTPVGRLRKLNMGPEFLSAFTVGDQLLWGAAEPLRRMLRQLA fold2_MD_idx000645 test +l-xylulose CCCCCCCCCCC/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MWVCSTLWRVRTPARQWRGLLPASGCHGPAASSYSASAEPARVRALVYGHHGDPAKVVELKNLELAAVRGSDVRVKMLAAPINPSDINMIQGNYGFLPELPAVGGNEGVAQVVAVGSNVTGLKPGDWVIPANAGLGTWRTEAVFSEEALIQVPSDIPLQSAATLSVNPCTAYRMLMDFEQLQPGDSVIQNASNSGVGQAVIQIAAALGLRTINVVRDRPDIQKLSDRLKSLGAEHVITEEELRRPEMKNFFKDMPQPRLALNCVGGKSSTELLRQLARGGTMVTYGGMAKQPVVASVSLLIFKDLKLRGFWLSQWKKDHSPDQFKELILTLCDLIRRGQLTAPACSQVPLQDYQSALEASMKPFISSKQILTM fold2_MD_idx000663 test +threitol O=C(O)C(=O)CC1(C(=O)O)C=CC(O)C=C1 MVAELTALRDQIDEVDKALLNLLAKRLELVAEVGEVQSRFGLPIYVPEREASMLASRRAEAEALGVPPDLIEDVLRRVMRESYSSENDKGFKTLCPSLRPVVIVGGGGQMGRLFEKMLTLSGYQVRILEQHDWDRAADIVADAGMVIVSVPIHVTEQVIGKLPPLPKDCILVDLASVKNGPLQAMLVAHDGPVLGLHPMFGPDSGSLAKQVVVWCDGRKPEAYQWFLEQIQVWGARLHRISAVEHDQNMAFIQALRHFATFAYGLHLAEENVQLEQLLALSSPIYRLELAMVGRLFAQDPQLYADIIMSSERNLALIKRYYKRFGEAIELLEQGDKQAFIDSFRKVEHWFGDYAQRFQSESRVLLRQANDNRQ fold2_MD_idx000667 test +xylitol O=C(O)C(=O)CC1(C(=O)O)C=CC(O)C=C1 MVAELTALRDQIDEVDKALLNLLAKRLELVAEVGEVKSRFGLPIYVPEREASMLASRRAEAEALGVPPDLIEDVLRRVMRESYSSENDKGFKTLCPSLRPVVIVGGGGQMGRLFEKMLTLSGYQVRILEQHDWDRAADIVADAGMVIVSVPIHVTEQVIGKLPPLPKDCILVDLASVKNGPLQAMLVAHDGPVLGLHPMFGPDSGSLAKQVVVWCDGRKPEAYQWFLEQIQVWGARLHRISAVEHDQNMAFIQALRAFATFAYGLHLAEENVQLEQLLALSSPIYRLELAMVGRLFAQDPQLYADIIMSSERNLALIKRYYKRFGEAIELLEQGDKQAFIDSFRKVEHWFGDYAQRFQSESRVLLRQANDNRQ fold2_MD_idx000671 test +xylitol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MVAELTALRDQIDEVDKALLNLLAKRLELVAEVGEVQSRFGLPIYVPEREASMLASRRAEAEALGVPPDLIEDVLRRVMRESYSSENDKGFKTLCPSLRPVVIVGGGGQMGRLFEKMLTLSGYQVRILEQHDWDRAADIVADAGMVIVSVPIHVTEQVIGKLPPLPKDCILVDLASVKNGPLQAMLVAHDGPVLGLHPMFGPDSGSLAKQVVVWCDGRKPEAYQWFLEQIQVWGARLHRISAVEHDQNMAFIQALRHFATFAYGLHLAEENVQLEQLLALSSPIYRLELAMVGRLFAQDPQLYADIIMSSERNLALIKRYYKRFGEAIELLEQGDKQAFIDSFRKVEHWFGDYAQRFQSESRVLLRQANDNRQ fold2_MD_idx000672 test +butanoate N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MVAELTALRDQIDEVDKALLNLLAKRLELVAEVGEVKSRFGLPIYVPEREASMLASRRAEAEALGVPPDLIEDVLRRVMRESYSSENDKGFKTLCPSLRPVVIVGGGGQMGRLFEKMLTLSGYQVRILEQADWDRAADIVADAGMVIVSVPIHVTEQVIGKLPPLPKDCILVDLASVKNGPLQAMLVAHDGPVLGLHPMFGPDSGSLAKQVVVWCDGRKPEAYQWFLEQIQVWGARLHRISAVEHDQNMAFIQALRHFATFAYGLHLAEENVQLEQLLALSSPIYRLELAMVGRLFAQDPQLYADIIMSSERNLALIKRYYKRFGEAIELLEQGDKQAFIDSFRKVEHWFGDYAQRFQSESRVLLRQANDNRQ fold2_MD_idx000673 test +xylitol CCCCCCCCCCCCCC(=O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MAAACRSVKGLVAVITGGASGLGLATAERLVGQGASAVLLDLPNSGGEAQAKKLGNNCVFAPADVTSEKDVQTALALAKGKFGRVDVAVNCAGIAVASKTYNLKKGQTHTLEDFQRVLDVNLMGTFNVIRLVAGEMGQNEPDQGGQRGVIINTASVAAFEGQVGQAAYSASKGGIVGMTLPIARDLAPIGIRVMTIAPGLFGTPLLTSLPEKVCNFLASQVPFPSRLGDPAEYAHLVQAIIENPFLNGEVIRLDGAIRMQP fold2_WT_idx000677 test +xylitol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MNKISQRLLFLFLHFYTIVCFIQNNTQKTFHNVLHNEQIRGKEKAFYRKEKRENIFIGNKMKHLNNMNNTHNNNHYMEKEEQDASNIYKIKEENKNEDICFIAGIGDTNGYGWGIAKELSKRNVKIIFGIWPPVYNIFMKNYKNGKFDNDMIIDKDKKMNILDMLPFDASFDTANDIDEETKNNKRYNMLQNYTIEDVANLIHQKYGKINMLVHSLGNAKEVQKDLLNTSRKGYLDALSKSSYSLISLCKYFVNIMKPQSSIISLTYHASQKVVPGYGGGMSSAKAALESDTRVLAYHLGRNYNIRINTISAGPLKSRAATAINKLNNTYENNTNQNKNRNSHDVHNIMNNSGEKEEKKNSASQNYTFIDYAIEYSEKYAPLRQKLLSTDIGSVASFLLSRESRAITGQTIYVDNGLNIMFLPDDIYRNENE fold2_MD_idx000683 test +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MNKISQRLLFLFLHFYTIVCFIQNNTQKTFHNVLHNEQIRGKEKAFYRKEKRENIFIGNKMKHLNNMNNTHNNNHYMEKEEQDASNIYKIKEENKNEDICFIAGIGDTNGYGWGIAKELSKRNVKIIFGIWPPVYNIFMKNYKNGKFDNDMIIDKDKKMNILDMLPFDASFDTANDIDEETKNNKRYNMLQNYTIEDVANLIHQKYGKINMLVHSLANAKEVQKDLLNTSRKGYLDALSKSSYSLISLCKYFVNIMKPQSSIISLTYHASQKVVPGYGGGTSSAKAALESDTRVLAYHLGRNYNIRINTISAGPLKSRAATAINKLNNTYENNTNQNKNRNSHDVHNIMNNSGEKEEKKNSASQNYTFIDYAIEYSEKYAPLRQKLLSTDIGSVASFLLSRESRAITGQTIYVDNGLNIMFLPDDIYRNENE fold2_MD_idx000685 test +nad+ C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEATKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAVEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY fold2_WT_idx000687 test +l-xylulose N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MNKISQRLLFLFLHFYTIVCFIQNNTQKTFHNVLHNEQIRGKEKAFYRKEKRENIFIGNKMKHLNNMNNTHNNNHYMEKEEQDASNIYKIKEENKNEDICFIAGIGDTNGYGWGIAKELSKRNVKIIFGIWPPVYNIFMKNYKNGKFDNDMIIDKDKKMNILDMLPFDASFDTANDIDEETKNNKRYNMLQNYTIEDVANLIHQKYGKINMLVHSLADAKEVQKDLLNTSRKGYLDALSKSSYSLISLCKYFVNIMKPQSSIISLTYHASQKVVPGYGGGMSSAKAALESDTRVLAYHLGRNYNIRINTISAGPLKSRAATAINKLNNTYENNTNQNKNRNSHDVHNIMNNSGEKEEKKNSASQNYTFIDYAIEYSEKYAPLRQKLLSTDIGSVASFLLSRESRAITGQTIYVDNGLNIMFLPDDIYRNENE fold2_MD_idx000689 test +nadph CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAHVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY fold2_WT_idx000691 test +d-xylulose N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MNSPQNVSTKKVTVTGAAGQISYSLLWRIANGEVFGTDTPVELKLLEIPQALGGAEGVAMELLDSAFPLLRNITITADANEAFDGANAAFLVGAKPRGKGEERADLLANNGKIFGPQGKAINDNAADDIRVLVVGNPANTNALIASAAAPDVPASRFNAMMRLDHNRAISQLATKLGRGSAEFNNIVVWGNHSATQFPDITYATVGGEKVTDLVDHDWYVEEFIPRVANRGAEIIEVRGKSSAASAASSAIDHMRDWVQGTEAWSSAAIPSTGAYGIPEGIFVGLPTVSRNGEWEIVEGLEISDFQRARIDANAQELQAEREAVRDLL fold2_WT_idx000694 test +2,3-heptanedione CCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MALRGVSVRLLSRGPGLHVLRTWVSSAAQTEKGGRTQSQLAKSSRPEFDWQDPLVLEEQLTTDEILIRDTFRTYCQERLMPRILLANRNEVFHQEIISEMGELGVLGPTIKGYGCAGVSSVAYGLLARELERVDSGYRSAMSVQSSLVMHPIYAYGSEEQRQKYLPQLAKGELLGCFGLTEPNSGSDPSSMETRAHYNSSNKSYTLNGTKTWITNSPMADLFVVWARCEDGCIRGFLLEKGMRGLSAPRIQGKFSLRASATGMIIMDGVEVPEENVLPGASSLGGPFGCLNNARYGIAWGVLGASEFCLHTARQYALDRMQFGVPLARNQLIQKKLADMLTEITLGLHACLQLGRLKDQDKAAPEMVSLLKRNNCGKALDIARQARDMLGGNGISDEYHVIRHAMNLEAVNTYEGTHDIHALILGRAITGIQAFTASK fold2_MD_idx000698 test +nad+ O=C(O)CCC(=O)C(=O)O MSAKQVSKDEEKEALNLFLSTQTIIKFALRKLGYPGDMYELMKEPQRMLTVRIPVKMDNGSVKVFTGYRSQHNDAVGPTKGGVRFHPEVNEEEVKALSIWMTLKCGIANLPYGGGKGGIICDPRTMSFGELERLSRGYVRAISQIVGPTKDIPAPDVYTNSQIMAWMMDEYSRLREFDSPGFITGKPLVLGGSQGRETATAQGVTICIEEAVKKKGIKLQNARIIIQGFGNAGSFLAKFMHDAGAKVIGISDANGGLYNPDGLDIPYLLDKRDSFGMVTNLFTDVITNEELLEKDCDILVPAAISNQITAKNAHNIQASIVVEAANGPTTIDATKILNERGVLLVPDILASAGGVTVSYFEWVQNNQGYYWSEEEVAEKLRSVMVSSFETIYQTAATHKVDMRLAAYMTGIRKSAEASRFRGWV fold2_MD_idx000705 test +indan-1-ol CC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MTKIALIGSGQIGAIVGELCLLENLGDLILYDVVPGIPQGKALDLKHFSTILGVNRNILGTNQIEDIKDADIIVITAGVQRKEGMTREDLIGVNGKIMKSVAESVKLHCSKAFVICVSNPLDIMVNVFHKFSNLPHEKICGMAGILDTSRYCSLIADKLKVSAEDVNAVILGGHGDLMVPLQRYTSVNGVPLSEFVKKNMISQNEIQEIIQKTRNMGAEIIKLAKASAAFAPAAAITKMIKSYLYNENNLFTCAVYLNGHYNCSNLFVGSTAKINNKGAHPVEFPLTKEEQDLYTESIASVQSNTQKAFDLIK fold2_WT_idx000708 test +nad+ O=C(O)C(O)Cc1ccc([O-])cc1 MFFEGACAKVVVSGAAGQVGYALLPLIAGGRMLGPNQHLQLNLLDIEPAMKCLEGIRAELMDCAFPLLDRVVITHKPAVAFENVDIAILCGSFPAKPGTLRRDLLQKNAAIFSEHGRLLGELASKDCHVCVVGNPVNTNALVLLNASNGKIKPKNVSALTRLDHNRSLALVAERANAHVRDVKNCIIWGNHSGTQVPDVNSATVRGVPVREAIKDDAYFDGEFMTTVQQRGYEIIRWRGNSSALSAANAAVDQVHDWVLGTPTGTHVSMAVYSDGNPYGVPPGLVFSFPVTCSGGEWQFVENACVTPSVAKHLAATTKELEEERSESLSLAL fold2_WT_idx000716 test +nad+ CC[C@H](C)[C@H](N)C(=O)O MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGVIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE fold2_MD_idx000717 test +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MFFEGACAKVVVSGAAGQVGYALLPLIAGGRMLGPNQHLQLNLLDIEPAMKCLEGIRAELMDCAFPLLDRVVITHKPAVAFENVDIAILCGSFPAKPGTLRRDLLQKNAAIFSEHGRLLGELASKDCHVCVVGNPVNTNALVLLNASNGKIKPKNVSALTRLDHNRSLALVAERANAHVRDVKNCIIWGNHSGTQVPDVNSATVRGVPVREAIKDDAYFDGEFMTTVQQRGYEIIRWRGNSSALSAANAAVDQVHDWVLGTPTGTHVSMAVYSDGNPYGVPPGLVFSFPVTCSGGEWQFVENACVTPSVAKHLAATTKELEEERSESLSLAL fold2_WT_idx000717 test +d-psicose CC[C@@H](C)C(=O)C(=O)O MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTATDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGVIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE fold2_MD_idx000720 test +nadph N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTATDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGVIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE fold2_MD_idx000722 test +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTATDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE fold2_MD_idx000727 test +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MLSRLRVVSTTCTLACRHLHIKEKGKPLMLNPRTNKGMAFTLQERQMLGLQGLLPPKIETQDIQALRFHRNLKKMTSPLEKYIYIMGIQERNEKLFYRILQDDIESLMPIVYTPTVGLACSQYGHIFRRPKGLFISISDRGHVRSIVDNWPENHVKAVVVTDGERILGLGDLGVYGMGIPVGKLCLYTACAGIRPDRCLPVCIDVGTDNIALLKDPFYMGLYQKRDRTQQYDDLIDEFMKAITDRYGRNTLIQFEDFGNHNAFRFLRKYREKYCTFNDDIQGTAAVALAGLLAAQKVISKPISEHKILFLGAGEAALGIANLIVMSMVENGLSEQEAQKKIWMFDKYGLLVKGRKAKIDSYQEPFTHSAPESIPDTFEDAVNILKPSTIIGVAGAGRLFTPDVIRAMASINERPVIFALSNPTAQAECTAEEAYTLTEGRCLFASGSPFGPVKLTDGRVFTPGQGNNVYIFPGVALAVILCNTRHISDSVFLEAAKALTSQLTDEELAQGRLYPPLANIQEVSINIAIKVTEYLYANKMAFRYPEPEDKAKYVKERTWRSEYDSLLPDVYEWPESASSPPVITE fold2_WT_idx000731 test +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFIIGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE fold2_MD_idx000736 test +d-mannitol CC(=O)C(C)O MRALAYFKKGDIHFTNDIPRPEIQTDDEVIIDVSWCGICGSDLHEYLDGPIFMPKDGECHKLSNAALPLAMGHEMSGIVSKVGPKVTKVKVGDHVVVDAASSCADLHCWPHSKFYNSKPCDACQRGSENLCTHAGFVGLGVISGGFAEQVVVSQHHIIPVPKEIPLDVAALVEPLSVTWHAVKISGFKKGSSALVLGAGPIGLCTILVLKGMGASKIVVSEIAERRIEMAKKLGVEVFNPSKHGHKSIEILRGLTKSHDGFDYSYDCSGIQVTFETSLKALTFKGTATNIAVWGPKPVPFQPMDVTLQEKVMTGSIGYVVEDFEEVVRAIHNGDIAMEDCKQLITGKQRIEDGWEKGFQELMDHKESNVKILLTPNNHGEMK fold2_WT_idx000743 test +glycol O=C([O-])C[C@H](O)C(=O)[O-] MGTNQTQISDEYVTGNSSGVGGGISDVYGEDSATLDQLVTPWVTSVASGYTLMRDPRYNKGLAFTDKERDAHYITGLLPPVVLSQDVQERKVMHNLRQYTVPLQRYMALMDLQERNERLFYKLLIDNVEELLPVVYTPTVGEACQKYGSIYRRPQGLYISLKEKGKILEVLKNWPQRGIQVIVVTDGERILGLGDLGCQGMGIPVGKLSLYTALGGIRPSACLPITIDVGTNNEKLLNNEFYIGLKQKRANGEEYAEFLQEFMCAVKQNYGEKVLVQFEDFANHHAFELLSKYCSSHLVFNDDIQGTASVVLAGLIAAQKVLGKSLADHTFLFLGAGEAGTGIAELIALKISKETGKPIDETRKKIWLVDSKGLIVSERKESLQHFKQPWAHDHKPVKELLAAVNAIKPTVLIGTSGVGKTFTKEVVEAMATLNEKPLILALSNPTSQAECTAEEAYTWTKGRAIFASGSPFDPVQYDGKKFTPGQANNCYIFPGLGLGLIMSGAIRVRDDMLLAASEALASQVTEENFANGLIYPPFANIRKISANIAASVGAKTYELGLASNLPRPKDLVKMAESCMYSPVYRNFR fold2_WT_idx000753 test +l-sorbitol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MISLTPSLFLNKTVVPGCSTRLSLRQPRTIITPPASLRVFSSLGSNQDPTGSVLIETTATSSSSLETSAADIVPKSTVSGGVQDVYGEDAATEDMPITPWSLSVASGYTLLRDPHHNKGLAFSHRERDAHYLRGLLPPTVISQDLQVKKIMHTLRQYQVPLQKYMAMMDLQETNERLFYKLLIDHVEELLPVIYTPTVGEACQKYGSIFLRPQGLFISLKEKGKIHEVLRNWPEKNIQVIVVTDGERILGLGDLGCQGMGIPVGKLSLYTALGGVRPSACLPVTIDVGTNNEKLLNDEFYIGLRQRRATGEEYSELMHEFMTAVKQNYGEKVVIQFEDFANHNAFDLLAKYGTTHLVFNDDIQGTASVVLAGLIAALRFVGGSLSDHRFLFLGAGEAGTGIAELIALEISKKSHIPLEEARKNIWLVDSKGLIVSSRKESIQHFKKPWAHDHEPIRELVDAVKAIKPTVLIGTSGVGQTFTQDVVETMAKLNEKPIILSLSNPTSQSECTAEEAYTWSQGRAIFASGSPFAPVEYEGKTFVPGQANNAYIFPGFGLGLIMSGTIRVHDDMLLAASEALAEELMEEHYEKGMIYPPFRNIRKISARIAAKVAAKAYELGLATRLPQPKELEQCAESSMYSPSYRSYR fold2_WT_idx000754 test +d-mannitol O=C([O-])C[C@H](O)C(=O)[O-] MISLTPSLFLNKTVVPGCSTRLSLRQPRTIITPPASLRVFSSLGSNQDPTGSVLIETTATSSSSLETSAADIVPKSTVSGGVQDVYGEDAATEDMPITPWSLSVASGYTLLRDPHHNKGLAFSHRERDAHYLRGLLPPTVISQDLQVKKIMHTLRQYQVPLQKYMAMMDLQETNERLFYKLLIDHVEELLPVIYTPTVGEACQKYGSIFLRPQGLFISLKEKGKIHEVLRNWPEKNIQVIVVTDGERILGLGDLGCQGMGIPVGKLSLYTALGGVRPSACLPVTIDVGTNNEKLLNDEFYIGLRQRRATGEEYSELMHEFMTAVKQNYGEKVVIQFEDFANHNAFDLLAKYGTTHLVFNDDIQGTASVVLAGLIAALRFVGGSLSDHRFLFLGAGEAGTGIAELIALEISKKSHIPLEEARKNIWLVDSKGLIVSSRKESIQHFKKPWAHDHEPIRELVDAVKAIKPTVLIGTSGVGQTFTQDVVETMAKLNEKPIILSLSNPTSQSECTAEEAYTWSQGRAIFASGSPFAPVEYEGKTFVPGQANNAYIFPGFGLGLIMSGTIRVHDDMLLAASEALAEELMEEHYEKGMIYPPFRNIRKISARIAAKVAAKAYELGLATRLPQPKELEQCAESSMYSPSYRSYR fold2_WT_idx000755 test +d-glycero-l-gulo-heptitol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFIVGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE fold2_MD_idx000758 test +1-(4-hydroxyphenyl)-2-aminoethanol CSCCC(=O)C(=O)O MRDVFEMMDRYGHEQVIFCRHPQTGLKAIIALHNTTAGPALGGCRMIPYASTDEALEDVLRLSKGMTYKCSLADVDFGGGKMVIIGDPKKDKSPELFRVIGRFVGGLNGRFYTGTDMGTNPEDMDIIYQESKSFAGLPKSYGGKGDTSIPTALGVFHGMRATARFLWGTDQLKGRVVAIQGVGKVGERLLQLLVEVGAYCKIADIDSVRCEQLKEKYGDKVQLVDVNRIHKESCDIFSPCAKGGVVNDDTIDEFRCLAIVGSANNQLVEDRHGALLQKRSICYAPDYLVNAGGLIQVADELEGFHEERVLAKTEAIYDMVLDIFHRAKNENITTCEAADRIVMERLKKLTDIRRILLEDPRNSARR fold2_MD_idx000766 test +nadp+ [Mn+2] MALKVATVAGSAAKAVLGPALLCRPWEVLGAHEVPSRNIFSEQTIPPSAKYGGRHTVTMIPGDGIGPELMLHVKSVFRHACVPVDFEEVHVSSNADEEDIRNAIMAIRRNRVALKGNIETNHNLPPSHKSRNNILRTSLDLYANVIHCKSLPGVVTRHKDIDILIVRENTEGEYSSLEHESVAGVVESLKIITKAKSLRIAEYAFKLAQESGRKKVTAVHKANIMKLGDGLFLQCCREVAARYPQITFENMIVDNTTMQLVSRPQQFDVMVMPNLYGNIVNNVCAGLVGGPGLVAGANYGHVYAVFETATRNTGKSIANKNIANPTATLLASCMMLDHLKLHSYATSIRKAVLASMDNENMHTPDIGGQGTTSEAIQDVIRHIRVINGRAVEA fold2_WT_idx000782 test +nadp+ O=C(O)CCC(=O)C(=O)O MSNAPKIKVSGPVVELDGDEMTRVIWKLIKDMLILPYLDIRLDYYDLGIEHRDATDDQVTIDAAYAIKKHGVGVKCATITPDEARVEEFNLKKMWLSPNGTIRNILGGTIFREPIVISNVPRLVPGWTKPIVIGRHAFGDQYRATNFKVDQPGTVTLTFTPADGSAPIVHEMVSIPEDGGVVLGMYNFKESIRDFARASFSYGLNAKWPVYLSTKNTILKAYDGMFKDEFERVYEEEFKAQFEAAGLTYEHRLIDDMVAACLKWEGGYVWACKNYDGDVQSDTVAQGYGSLGLMTSVLMTADGKTVEAEAAHGTVTRHYRQYQAGKPTSTNPIASIFAWTRGLQHRGKLDGTPEVIDFAHKLESVVIATVESGKMTKDLAILIGPEQDWLNSEEFLDAIADNLEKELAN fold2_WT_idx000795 test +nadph CC(C)[C@H](N)C(=O)O MTDVTGAPADVLHTLFHSDQGGHEQVVLSQDRASGLKAVIALHSTALGPALGGTRFYPYANEAEAVADALNLARGMSYKNAMAGLEHGGGKAVIIGDPEQIKSEELLLAYGRFVASLGGRYVTACDVGTYVADMDVVARECRWTTGRSPENGGAGDSSVLTSFGVYQGMRAAAQHLWGDPTLRDRTVGIAGVGKVGHHLVEHLLAEGAHVVVTDVRKDVVRSLTERHPSVVAVADTDALIRVENLDIYAPCALGGALNDETVPVLTAKVVCGAANNQLAHPGVEKDLADRGILYAPDYVVNAGGVIQVADELHGFDFDRCKAKAAKIYDTTLAIFARAKEDGIPPAAAADRIAEQRMAEARARR fold2_MD_idx000797 test +20alpha-hydroxy-4-pregnen-3-one C[C@@H](N)C(=O)O MKRHYEAVVIGGGIIGSAIAYYLAKENKNTALFESGTMGGRTTSAAAGMLGAHAECEERDAFFDFAMHSQRLYKGLGEELYALSGVDIRQHNGGMFKLAFSEEDVLQLRQMDDLDSVSWYSKEEVLEKEPYASGDIFGASFIQDDVHVEPYFVCKAYVKAAKMLGAEIFEHTPVLHVERDGEALFIKTPSGDVWANHVVVASGVWSGMFFKQLGLNNAFLPVKGECLSVWNDDIPLTKTLYHDFCYIVPRKSGRLVVGATMKPGDWSETPDLGGLESVMKKAKTMLPAIQNMKVDRFWAGLRPGTKDGKPYIGRHPEDSRILFAAGHFRNGILLAPATGALISDLIMNKEVNQDWLHAFRIDRKEAVQI fold2_MD_idx000800 test +sepiapterin O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MSADFGLIGLAVMGQNLILNAADHGFTVCAYNRTQSKVDHFLANEAKGKSIIGATSIEDFISKLKRPRKVMLLVKAGAPVDALINQIVPLLEKGDIIIDGGNSHFPDSNRRYEELKKKGILFVGSGVSGGEEGARYGPSLMPGGSEEAWPHIKNIFQSISAKSDGEPCCEWVGPAGAGHYVKMVHNGIEYGDMQLICEAYDIMKRLGGFTDKEISDVFAKWNNGVLDSFLVEITRDILKFDDVDGKPLVEKIMDTAGQKGTGKWTAINALDLGMPVTLIGEAVFARCLSALKNERIRASKVLPGPEVPKDAVKDREQFVDDLEQALYASKIISYAQGFMLIREAAATYGWKLNNPAIALMWRGGCIIRSVFLGQITKAYREEPDLENLLFNKFFADAVTKAQSGWRKSIALATTYGIPTPAFSTALSFYDGYRSERLPANLLQAQRDYFGAHTFRVLPECASDNLPVDKDIHINWTGHGGNVSSSTYQA fold2_WT_idx000815 test +sepiapterin N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MQFNVAIMTKRTFGVIGLAVMGENLALNVESRGFPIAVFNRSPNKTEKFMAERAVGKDIKAAYTVEEFVQLLERPRKILVMVKAGGPVDAVINELKPLLEEGDMIIDGGNSLYEDTERRTKDLEATGLGFVGMGVSGGEEGALLGPSLMPGGTPAAYKELEPILTKIAAQVEDPDNPACVTFIGPGGAGHYVKMVHNGIEYGDMQLIAEAYDILKNGLGLSNEQLHEVFGQWNQTDELNSFLIEISTDIFAKKDPETGGHLIDYILDAAGQKGTGRWTVMSGLELGVPIPTIYAAVNARVMSSLKEERVAASGQLSGPSKTFSGDVEAWIPKVRDALYCSKMCSYAQGMALIAKASQEFGYDVNLPEIARIWKGGCIIRAGFLDKIKKAFKDNPQLPNLLLAPEFKQSILDRQGPWREVLMLANEMGIAVPAFSSSLDYFDSYRRAVLPQNLTQAQRDYFGAHTYERTDKPRGEFFHTEWLD fold2_WT_idx000817 test +sepiapterin N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MQFNVAIMTKRTFGVIGLAVMGENLALNVESRGFPIAVFNRSPNKTEKFMAERAVGKDIKAAYTVEEFVQLLERPRKILVMVKAGGPVDAVINELKPLLEEGDMIIDGGNSLYEDTERRTKDLEATGLGFVGMGVSGGEEGALLGPSLMPGGTPAAYKELEPILTKIAAQVEDPDNPACVTFIGPGGAGHYVKMVHNGIEYGDMQLIAEAYDILKNGLGLSNEQLHEVFGQWNQTDELNSFLIEISTDIFAKKDPETGGHLIDYILDAAGQKGTGRWTVMSGLELGVPIPTIYAAVNARVMSSLKEERVAASGQLSGPSKTFSGDVEAWIPKVRDALYCSKMCSYAQGMALIAKASQEFGYDVNLPEIARIWKGGCIIRAGFLDKIKKAFKDNPQLPNLLLAPEFKQSILDRQGPWREVLMLANEMGIAVPAFSSSLDYFDSYRRAVLPQNLTQAQRDYFGAHTYERTDKPRGEFFHTEWLD fold2_WT_idx000818 test +nadp+ C[C@@H](N)c1ccccc1 MRVVVIGAGVIGLSTALCIHERYHSVLQPLDVKVYADRFTPFTTTDVAAGLWQPYTSEPSNPQEANWNQQTFNYLLSHIGSPNAANMGLTPVSGYNLFREAVPDPYWKDMVLGFRKLTPRELDMFPDYRYGWFNTSLILEGRKYLQWLTERLTERGVKFFLRKVESFEEVARGGADVIINCTGVWAGVLQPDPLLQPGRGQIIKVDAPWLKNFIITHDLERGIYNSPLIIPGLQAVTLGGTFQVGNWNEINNIQDHNTIWEGCCRLEPTLKDAKIVGEYTGFGPVRPQVRLEREQLRFGSSNTEVIHNYGHGGYGLTIHWGCALEVAKLFGKVLEERNLLTMPPSHL fold2_MD_idx000825 test +d-xylose NCCc1c[nH]c2ccc(O)cc12 MTDLEKPNLAGHMFDVGLIGGGISGLAAAKLLSEYKINVLVLEARDRVGGRTYTVRNEHVKWVDVGGAYVGPTQNRILRLSKELGIETYKVNVNERLVQYVKGKTYPFRGAFPPVWNPLAYLDYNNLWRTMDEMGKEIPVDAPWQARHAQEWDKMTMKDLIDKICWTKTAREFAYLFVNINVTSEPHEVSALWFLWYVRQCGGTARIFSVTNGGQERKFVGGSGQVSEQIMGLLGDKVKLSSPVTYIDQTDDNIIVETLNHEHYECKYVISAIPPILTAKIHFKPELPPERNQLIQRLPMGAVIKCMVYYKEAFWKKKDYCGCMIIEDEEAPIAITLDDTKPDGSLPAIMGFILARKADRQAKLHKDIRKRKICELYAKVLGSQEALYPVHYEEKNWCEEQYSGGCYTAAFPPGIMTQYGRVIRQPVGRIYFAGTETATQWSGYMEGAVEAGERAAREVLNALGKVAKKDIWVEEPESKDVPAIEITHTFLERNLPSVPGLLKITGVSTSVALLCFVLYKIKKLPC fold2_MD_idx000828 test +d-xylose N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKAIIVKPPNAGVQVKDVDEKKLDSYGKIKIRTIYNGICGTDREIVNGKLTLSTLPKGKDFLVLGHEAIGVVEESYHGFSQGDLVMPVNRRGCGICRNCLVGRPDFCETGEFGEAGIHKMDGFMREWWYDDPKYLVKIPKSIEDIGILAQPLADIEKSIEEILEVQKRVPVWTCDDGTLNCRKVLVVGTGPIGVLFTLLFRTYGLEVWMANRREPTEVEQTVIEETKTNYYNSSNGYDKLKDSVGKFDVIIDATGADVNILGNVIPLLGRNGVLGLFGFSTSGSVPLDYKTLQEIVHTNKTIIGLVNGQKPHFQQAVVHLASWKTLYPKAAKMLITKTVSINDEKELLKVLREKEHGEIKIRILWE fold2_WT_idx000830 test +d-glucose OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MYTDLKDKVVVITGGSTGLGRAMAVRFGQEEAKVVINYYNNEEEALDAKKEVEEAGGQAIIVQGDVTKEEDVVNLVQTAIKEFGTLDVMINNAGVENPVPSHELSLDNWNKVIDTNLTGAFLGSREAIKYFVENDIKGNVINMSSVHEMIPWPLFVHYAASKGGMKLMTETLALEYAPKGIRVNNIGPGAMNTPINAEKFADPVQRADVESMIPMGYIGKPEEVAAVAAFLASSQASYVTGITLFADGGMTKYPSFQAGRG fold2_WT_idx000834 test +nadp+ NCCc1c[nH]c2ccccc12 MTDLEKPNLAGHMFDVGLIGGGISGLAAAKLLSEYKINVLVLEARDRVGGRTYTVRNEHVKWVDVGGAYVGPTQNRILRLSKELGIETYKVNVNERLVQYVKGKTYPFRGAFPPVWNPLAYLDYNNLWRTMDEMGKEIPVDAPWQARHAQEWDKMTMKDLIDKICWTKTAREFAYLFVNINVTSEPHEVSALWFLWYVRQCGGTARIFSVTNGGQERKFVGGSGQVSEQIMGLLGDKVKLSSPVTYIDQTDDNIIVETLNHEHYECKYVISAIPPILTAKIHFKPELPPERNQLIQRLPMGAVIKCMVYYKEAFWKKKDYCGCMIIEDEEAPIAITLDDTKPDGSLPAIMGFILARKADRQAKLHKDIRKRKICELYAKVLGSQEALYPVHYEEKNWCEEQYSGGCATAYFPPGIMTQYGRVIRQPVGRIYFAGTETATQWSGYMEGAVEAGERAAREVLNALGKVAKKDIWVEEPESKDVPAIEITHTFLERNLPSVPGLLKITGVSTSVALLCFVLYKIKKLPC fold2_MD_idx000836 test +d-galactose NCCc1c[nH]c2ccccc12 MTDLEKPNLAGHMFDVGLIGGGISGLAAAKLLSEYKINVLVLEARDRVGGRTYTVRNEHVKWVDVGGAYVGPTQNRILRLSKELGIETYKVNVNERLVQYVKGKTYPFRGAFPPVWNPLAYLDYNNLWRTMDEMGKEIPVDAPWQARHAQEWDKMTMKDLIDKICWTKTAREFAYLFVNINVTSEPHEVSALWFLWYVRQCGGTARIFSVTNGGQERKFVGGSGQVSEQIMGLLGDKVKLSSPVTYIDQTDDNIIVETLNHEHYECKYVISAIPPILTAKIHFKPELPPERNQLIQRLPMGAVIKCMVYYKEAFWKKKDYCGCMIIEDEEAPIAITLDDTKPDGSLPAIMGFILARKADRQAKLHKDIRKRKICELYAKVLGSQEALYPVHYEEKNWCEEQYSGGCFTAYFPPGIMTQYGRVIRQPVGRIYFAGTETATQWSGYMEGAVEAGERAAREVLNALGKVAKKDIWVEEPESKDVPAIEITHTFLERNLPSVPGLLKITGVSTSVALLCFVLYKIKKLPC fold2_MD_idx000837 test +cinnamyl alcohol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAVTQTAQACDLVIFGAKGDLARRKLLPSLYQLEKAGQLNPDTRIIGVGRADWDKAAYTKVVREALETFMKETIDEGLWDTLSARLDFCNLDVNDTAAFSRLGAMLDQKNRITINYFAMPPSTFGAICKGLGEAKLNAKPARVVMEKPLGTSLATSQEINDQVGEYFEECQVYRIDHYLGKETVLNLLALRFANSLFVNNWDNRTIDHVEITVAEEVGIEGRWGYFDKAGQMRDMIQNHLLQILCMIAMSPPSDLSADSIRDEKVKVLKSLRRIDRSNVREKTVRGQYTAGFAQGKKVPGYLEEEGANKSSNTETFVAIRVDIDNWRWAGVPFYLRTGKRLPTKCSEVVVYFKTPELNLFKESWQDLPQNKLTIRLQPDEGVDIQVLNKVPGLDHKHNLQITKLDLSYSETFNQTHLADAYERLLLETMRGIQALFVRRDEVEEAWKWVDSITEAWAMDNDAPKPYQAGTWGPVASVAMITRDGRSWNEFE fold2_WT_idx000848 test +nadph O=Cc1ccc(Cl)cc1 MSSKLHCVKLNDGHFIPALGFGTYKPKEVPKSKSLEAAHLAIDVGYRHIDTASAYQVEEEIGQAIQSKIKAGVVKREDMFITTKLWCSCFRTEMVRPALEKSLKNLQLDYVDLFLIHYPVPIKSSVDESPLDEKGKFLLDTVDFCDTWEMLEKCKDAGLVKSIGVSNFNHKQLERLLNKPGLKYKPVCNQVECHLYLNQSKLLDYCKSKDIVLVAYGALGTQRYKEWVDQNSPVLLDDPILCDVAKKNKRSPALIALRYLFQRGVVPLAQSFKENEMRENLQVFEFQLSPEDMKTLDGLNKNFRYLSAEFLADHPEYPFSEEY fold2_WT_idx000867 test +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPGRKNIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNVHSYCFEILERR fold2_MD_idx000868 test +nadph C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 MSSKLHCVKLNDGHFIPALGFGTYKPKEVPKSKSLEAAHLAIDVGYRHIDTASAYQVEEEIGQAIQSKIKAGVVKREDMFITTKLWCSCFRTEMVRPALEKSLKNLQLDYVDLFLIHYPVPIKSSVDESPLDEKGKFLLDTVDFCDTWEMLEKCKDAGLVKSIGVSNFNHKQLERLLNKPGLKYKPVCNQVECHLYLNQSKLLDYCKSKDIVLVAYGALGTQRYKEWVDQNSPVLLDDPILCDVAKKNKRSPALIALRYLFQRGVVPLAQSFKENEMRENLQVFEFQLSPEDMKTLDGLNKNFRYLSAEFLADHPEYPFSEEY fold2_WT_idx000874 test +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MERSSNEVSNPVAGNFVFPSNATFGMGDRVRKKSGAAWQGQIVGWYCTNLTPEGYAVESEAHPGSVHIYPVAALERIN fold2_MD_idx000875 test +nadph C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C MSSKLHCVKLNDGHFIPALGFGTYKPKEVPKSKSLEAAHLAIDVGYRHIDTASAYQVEEEIGQAIQSKIKAGVVKREDMFITTKLWCSCFRTEMVRPALEKSLKNLQLDYVDLFLIHYPVPIKSSVDESPLDEKGKFLLDTVDFCDTWEMLEKCKDAGLVKSIGVSNFNHKQLERLLNKPGLKYKPVCNQVECHLYLNQSKLLDYCKSKDIVLVAYGALGTQRYKEWVDQNSPVLLDDPILCDVAKKNKRSPALIALRYLFQRGVVPLAQSFKENEMRENLQVFEFQLSPEDMKTLDGLNKNFRYLSAEFLADHPEYPFSEEY fold2_WT_idx000876 test +nadph Cc1ncc(CO)c(C=O)c1O MPIVSGFKVGPIGFGLMGLTWKPKQTPDEEAFEVMNYALSQGSNYWDAGEFYGVDPPTSNLDLLARYFEKYPENANKVFLSVKGGLDFKTLVPDGNPDFVSKSVENVIAHLRGTKKLDLFQCARVDPNVPIETTMKTLKGFVDSGKISCVGLSEVSAETIKRAHAVVPIAAVEVEYSLFSRDIETNGIMDICRKLSIPIIAYSPFCRGLLTGRIKTVEDLKEFAKSFPFLEYLDRFSPDVFAKNLPFLQAVEQLAKKFGMTMPEFSLLFIMASGNGLVIPIPGSTSVSRTKSNLNALNKSLSPEQFKEAKEVLSKYPIYGLRYNEQLAGTLSV fold2_WT_idx000896 test +nadph CCC(C(=O)O)C(O)C(=O)O MSKNYHIAVLPGDGIGPEVMTQALKVLDAVRNRFAMRITTSHYDVGGAAIDNHGQPLPPATVEGCEQADAVLFGSVGGPKWEHLPPDQQPERGALLPLRKHFKLFSNLRPAKLYQGLEAFCPLRADIAANGFDILCVRELTGGIYFGQPKGREGSGQYEKAFDTEVYHRFEIERIARIAFESARKRRHKVTSIDKANVLQSSILWREIVNEIATEYPDVELAHMYIDNATMQLIKDPSQFDVLLCSNLFGDILSDECAMITGSMGMLPSASLNEQGFGLYEPAGGSAPDIAGKNIANPIAQILSLALLLRYSLDADDAACAIERAINRALEEGIRTGDLARGAAAVSTDEMGDIIARYVAEGV fold2_WT_idx000920 test +nadph NCC(O)c1ccccc1 MSGADRSPNAGAAPDSAPGQAAVASAYQRFEPRAYLRNNYAPPRGDLCNPNGVGPWKLRCLAQTFATGEVSGRTLIDIGSGPTVYQLLSACSHFEDITMTDFLEVNRQELGRWLQEEPGAFNWSMYSQHACLIEGKGECWQDKERQLRARVKRVLPIDVHQPQPLGAGSPAPLPADALVSAFCLEAVSPDLASFQRALDHITTLLRPGGHLLLIGALEQSWYLAGEARLTVVPVSEEEVREALVRSGYKVRDLRTYIMPAHLQTGVDDVKGVFFAWAQKVGL fold2_MD_idx000922 test +nadph CC(C)(CO)C(=O)C(=O)[O-] MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKEAIAEKRASWRKATENGFKVGTYEELIPQADLVINLTPDKQHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG fold2_WT_idx000923 test +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKEAIAEKRASWRKATENGFKVGTYEELIPQADLVINLTPDKQHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG fold2_WT_idx000926 test +nadph N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKEAIAEKRASWRKATENGFKVGTYEELIPQADLVINLTPDKQHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG fold2_WT_idx000930 test +nadph N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21 MLEQPYLDLAKKVLDEGHFKPDDTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV fold2_MD_idx000930 test +nadph O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1 MLEQPYLDLAKKVLDEGHFKPDLTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV fold2_MD_idx000933 test +nadph OCC1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O MSTPENLSFVLQKPFDVKFEDRPIPKLSDPYSVKIQVKKTGICGSDVHYFTHGAIGDFVVKAPMVLGHESSGVVLEVGSEVKSLKVGDRVAMEPGVPSRHSDEYKSGRYNLCPHMAFAATPPYDGTLCKYYILPEDFCVKLPEHVSLEEGALVEPLSVAVHSSKLGNIKPGSHVAIYGAGPVGLLVAAVASAFGAESVTIIDLVESRLNLAKELGATATVQVDFKDTPKESAAKVVAANNGIAPDVVIDASGAEASINSAINAIRPGGTYVQVGMGKPDVSFPIATLIGKELTVKGSFRYGYGDYPLAVSLLASGKVNVKKLITHEVKFEDAAEAFQLVRDGKAIKCIINGPE fold2_WT_idx000935 test +nadph N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21 MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRPLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV fold2_MD_idx000943 test +nadph O=Cc1ccccc1C(=O)O MLRAASRAVGRAAVRSAQRSGTSVGRPLAMSRPPPPRAASGAPLRPATVLGTMEMGRRMDASASAASVRAFLERGHSELDTAFMYCDGQSENILGGLGLGLGSGDCTVKIATKANPWEGKSLKPDSIRSQLETSLKRLQCPRVDLFYLHAPDHSTPVEETLRACHQLHQEGKFVELGLSNYASWEVAEICTLCKSNGWILPTVYQGMYNATTRQVEAELLPCLRHFGLRFYAYNPLAGGLLTGKYKYEDKDGKQPVGRFFGNNWAETYRNRFWKEHHFEAIALVEKALQTTYGTNAPRMTSAALRWMYHHSQLQGTRGDAVILGMSSLEQLEQNLAATEEGPLEPAVVEAFDQAWNMVAHECPNYFR fold2_WT_idx000948 test +4-oxonon-2-enal N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21 MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHILDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV fold2_MD_idx000964 test +menadione O=CC(O)C(O)C(O)C(O)C(O)CO MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ fold2_WT_idx000970 test +menadione N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21 MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFMIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV fold2_MD_idx000975 test +menadione O=O METRDVLIVGGGVIGCATAYELSQYKLKVTLVEKHHYLAQETSHANSGVIHTGIDPNPHKLTAKYNILGKKLWLNTYFKRLGFPRQKIRTLIVAFNEMEREQLEVLKQRGIANQINLEDIQMLSKEETLKLEPYVNPEIVAGLKIEGSWAIDPVLASKCLALAAQQNKVQICTNTEVTNISKQVDGTYLVWTNNETTPSFKVKKIIDAAGHYADYLAHLAKADDFEQTTRRGQYVVVTNQGELHLNSMVFMVPTIHGKGVIVSPMLDGNFLVGPTALDGVDKEATRYITKDAPCMLTKIGKHMVPSLNINNALISFAGSRPIDKATNDFIIRVAHNDPDFVILGGMKSPGLTAAPAIVREAVRLLNWKLTKKPNWNGKYNLPWI fold2_WT_idx000980 test +menadione OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O YLPAQQIDVQSSLLSDPSKVAGKTYDYIIAGGGLTGLTVAAKLTENPKIKVLVIEKGFYESNDGAIIEDPNAYGQIFGTTVDQNYLTVPLINNRTNNIKAGKGLGGSTLINGDSWTRPDKVQIDSWEKVFGMEGWNWDNMFEYMKKAEAARTPTAAQLAAGHSFNATCHGTNGTVQSGARDNGQPWSPIMKALMNTVSALGVPVQQDFLCGHPRGVSMIMNNLDENQVRVDAARAWLLPNYQRSNLEILTGQMVGKVLFKQTASGPQAVGVNFGTNKAVNFDVFAKHEVLLAAGSAISPLILEYSGIGLKSVLDQANVTQLLDLPVGINMQDQTTTTVSSRASSAGAGQGQAVFFANFTETFGDYAPQARDLLNTKLDQWAEETVARGGFHNVTALKVQYENYRNWLLDEDVAFAELFMDTEGKINFDLWDLIPFTRGSVHILSSDPYLWQFANDPKFFLNEFDLLGQAAASKLARDLTSQGAMKEYFAGETLPGYNLVQNATLSQWSDYVLQNFRPNWHAVSSCSMMSRELGGVVDATAKVYGTQGLRVIDGSIPPTQVSSHVMTIFYGMALKVADAILDDYAKSA fold2_WT_idx000985 test +menadione N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21 MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAT fold2_MD_idx000988 test +menadione OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O MKHLLTLALCFSSINAVAVTVPHKAVGTGIPEGSLQFLSLRASAPIGSAISRNNWAVTCDSAQSGNECNKAIDGNKDTFWHTFYGANGDPKPPHTYTIDMKTTQNVNGLSMLPRQDGNQNGWIGRHEVYLSSDGTNWGSPVASGSWFADSTTKYSNFETRPARYVRLVAITEANGQPWTSIAEINVFQASSYTAPQPGLGRWGPTIDLPIVPAAAAIEPTSGRVLMWSSYRNDAFGGSPGGITLTSSWDPSTGIVSDRTVTVTKHDMFCPGISMDGNGQIVVTGGNDAKKTSLYDSSSDSWIPGPDMQVARGYQSSATMSDGRVFTIGGSWSGGVFEKNGEVYSPSSKTWTSLPNAKVNPMLTADKQGLYRSDNHAWLFGWKKGSVFQAGPSTAMNWYYTSGSGDVKSAGKRQSNRGVAPDAMCGNAVMYDAVKGKILTFGGSPDYQDSDATTNAHIITLGEPGTSPNTVFASNGLYFARTFHTSVVLPDGSTFITGGQRRGIPFEDSTPVFTPEIYVPEQDTFYKQNPNSIVRVYHSISLLLPDGRVFNGGGGLCGDCTTNHFDAQIFTPNYLYNSNGNLATRPKITRTSTQSVKVGGRITISTDSSISKASLIRYGTATHTVNTDQRRIPLTLTNNGGNSYSFQVPSDSGVALPGYWMLFVMNSAGVPSVASTIRVTQ fold2_WT_idx000997 test +menadione OCCS MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAE fold2_MD_idx000999 test +4-benzoylpyridine N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2 MLKREMNIADYDAELWQAMEQEKVRQEEHIELIASENYTSPRVMQAQGSQLTNKYAEGYPGKRYYGGCEYVDIVEQLAIDRAKELFGADYANVQPHSGSQANFAVYTALLEPGDTVLGMNLAHGGHLTHGSPVNFSGKLYNIVPYGIDATGHIDYADLEKQAKEHKPKMIIGGFSAYSGVVDWAKMREIADSIGAYLFVDMAHVAGLVAAGVYPNPVPHAHVVTTTTHKTLAGPLGGLILAKGGSEELYKKLNSAVFPGGQGGPLMHVIAGKAVALKEAMEPEFKTYQQQVAKNAKAMVEVFLERGYKVVSGGTDNHLFLVDLVDKNLTGKEADAALGRANITVNKNSVPNDPKSPFVTSGIRVGTPAITRRGFKEAEAKELAGWMCDVLDSINDEAVIERIKGKVLDICARYPVYA fold2_MD_idx001007 test +4-benzoylpyridine CCCCC(O)C(=O)[O-] MSQNLFNVEDYRKLRQKRLPKMVYDYLEGGAEDEYGVKHNRDVFQQWRFKPKRLVDVSRRSLQAEVLGKRQSMPLLIGPTGLNGALWPKGDLALARAATKAGIPFVLSTASNMSIEDLARQCDGDLWFQLYVIHREIAQGMVLKALHTGYTTLVLTTDVAVNGYRERDLHNRFKIPMSYSAKVVLDGCLHPRWSLDFVRHGMPQLANFVSSQTSSLEMQAALMSRQMDASFNWEALRWLRDLWPHKLLVKGLLSAEDADRCIAEGADGVILSNHGGRQLDCAISPMEVLAQSVAKTGKPVLIDSGFRRGSDIVKALALGAEAVLLGRATLYGLAARGETGVDEVLTLLKADIDRTLAQIGCPDITSLSPDYLQNEGVTNTAPVDHLIGKGTHA fold2_WT_idx001007 test +4-benzoylpyridine COc1cccc(OC)c1O MQTCKQWIMPIKGLTIGSLTLLLAACSNHQTDHASHDMMSMDSEWTPNYIKLADYSPPTAVPEGVGEGCEYKIIPPEFKNVATADVLESGNGELNFTMSVAYQQRDIAGCNTWLRNYAYAQGDDAPKAALVGPTLKLKPGDILRFRLENRMPDCDAAPNFLCSGLTHHNHADSSSTPLTDEEAAQMNTPHNFNVTNFHTHGLWVSPSKNSDNVLLELQPGYAFDYEIRIPEDHPQGTFWYHAHVHGSTALQVSSGMAGAIIIEGGDPAKDVGQQPQIKGKVDHTFVMQQVAYDCNGVIEYYDANDVPNNVDVCEIDGKPANIFGPGEWQKTERRTLVNGQVVPRITLKPGEIQRWRFIHAGVRESLKLVTVRNSSTINLLKGIIGESNAIGTLNQIAVDGLNTGQLDEWCSGQPQLNCDIEALQPGYRADYLYQAPTTPGTYWLIDDQASDAKSLQGVFEDKAALMQVVVEGELQTDALPTSSSLASYQAHPTPTATQIAEMDHDTDNTQDMMFYLGSRTSISSITDPMCLTTSDNDLNNGQPGSDLIFSINGLPFGQNPDRDLTLGQWQRWNLCTRGLAPMHPYHIHVNPFYAYRTGPDGEQQGVWRDTLAIEIGDKNAPSNTVAYSENRYPTTLPGIDDPLTVKQMYTGAFVLHCHILDHEDQGMMQKVVLKE fold2_WT_idx001015 test +menadione COc1cccc(OC)c1O MKGKLKLFLAVGAISVIVAGCANANSQNGMKGTDQPKMNMGDSQQNTSQNKEQSGDMKLTQATPVADGKEFTITAQASNLKVSDDVTLPVWTFNNSVPGPQIRVKVGDTVKVKLKNELEEPVSIHWHGYPVPNNMDGIPGVTQDAVAAGKEFTYEFKATVPGTYWYHSHQDSVNQLDKGLYGTLIVEDPSESYDRDYTIVLDEWMSSGEMDMSNNEDMEGMDHSQMDMGDTSNNEDMQGMDHSQMDMGNTSNNEDMEGMDHSQMDMGDTSNMTEMAGHDMSMYDVYTMNGKTGDAIDKLTVKKGDKVRIRLVNAGYITHTIHLHGHEFKVIASDGQPVNSPAVITDQGIAIAPGERYDLEFTANNPGSWLLEEHGKEDRVKNMRAVIEYEGVPDRPDASNANEELPTFDLTKYGQQARTNFSLDQKFDQDVKLDLNTEMKAGEMVYTINGKLFPDTDPIKVDKGDKVKVTFVNNSKTDDHPMHLHGHFFQVLSKNGKPLEGTPVIKDTLNVKPGEEYVVAFEADNPGDWMFHCHDLHHASAGMVTDVMYNGYNSNYTPDPTVGNKPE fold2_WT_idx001025 test +menadione COc1cccc(OC)c1O MALEKFADELPIIETLQPQKKSDGSTYYEVTMKECFHKLHRDLPPTRLWGYNGLFPGPTIDVNQDENVYIKWMNDLPDKHFLPVDHTIHHSESGHQEPDVKTVVHLHGGATPPDSDGYPEAWFTKDFKETGPYFEKEVYHYPNKQRGALLWYHDHAMAITRLNVYAGLAGMYIIRERKEKQLKLPSGEYDVPLMILDRTLNDDGSLSYPSGPANPSETLPDPSIVPFFCGNTILVNGKAWPYMEVEPRTYRFRILNASNTRTFSLSLNNGGKFIQIGSDGGLLPRSVKTQSISLAPAERYDVLIDFSAFDGEHIILTNGTGCGGDADPDTDANVMQFRVTKPLKGADTSRKPKYLSTMPNVTSKRIHNIRTLKLTNTQDKYGRPVLTLNNKRWHDPVTEAPKLGTTEIWSIINPMGGTHPIHLHLVSFQILDRRPFDLERYNKFGDIVYTGPAVPPPPSEKGWKDTVQAHSGEVIRIAATFAPYSGRYVWHCHILEHEDYDMMRPMDVTDKQ fold2_WT_idx001029 test +menadione CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CC(=O)O MTTTTTILETCHIPPPPAANDLSIPLSFFDIKWLHYHPVRRLLFYHHPSSKSQFLHTIVPHLKQSLSLALTHYLPVAGNLLYPSNTEKFPQLRYAAGDSVPVTIAESNSDFESLTGNHTRDADQFYDLLPPIPPIEEESDWKLINIFAVAITLFPGEGICIGFSNHHCLGDARSIVGFISAWGEINGIGGYEGFLSNHSDSLSLPIFDRSFINDPNKIDAIFWKVLRNIPLKTASFPLPTNRVRSTFLLRRSDIEKLKTATKSPASSFVAAAAFVWSCMVKSGDKSDENAPELFIIPADARGRVDPPIPENYFGNCIVSSVAQVERGKLAAEDGFAVAAEAIGGEIEGKLKNRDEILRGAENWMSDIFKCFGMSVLGVSGSPKFDLLKADFGWGKARKLEVLSIDGENHSMSLCSSSDFNGGLEVGLSLPRERMAAFEEVFRASIMAASGPARRSPALVEPL fold2_MD_idx001029 test +menadione [Cu+2] MTFTRRQVLGGIAGLAVLGLGAGGARLWLARPEVAAEHDYELIAAPLDLELVSGHKTPGLGYGGQAPGVEIRARQGDWLRVRFTNKLDEPTTIHWHGIRLPIEMDGVPYISQPPVQPGESFVYQFKTPDAGSYWYHPHLMSSEQLGRGLVGPLIIDEREPSEFTREKILCLKTWHVDEEGNFTPFSVPREAAREGTRGRLSTINGERTPVIELPAGEIVRVRILNVDNTVTYRLNLPGAEAKIYAIDGHPVEPRDFGKGPNDQYWIGPGMRLELGIRGPAEGAELSLRNGPVRLATIRGVANTKAPTAQWPAPLPHNPVAEPDLKNAETINFKFEWVGAISDYSKGQSVPSLWQINGVAWQGGEGHKHNAPPLAKLKEGNSYIFVLRNMTQYQHPIHLHGMAFKVLDSDRRDIIPYFTDTYLLGKNETARVALVADNPGLWMFHCHVIDHMETGLMGTIAVGEAWCG fold2_WT_idx001039 test +nadp+ CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MTNATIAPTTTAAPVTKSVDAPTADENTPLFSPSLISPDVLAVLPADYTIRPLCRSDYKRGYLDVLRVLTTVGDINEEQWNSRYEWIRARSDEYYLLVVCDGEGRIVGTGSLVVERKFIHSLGMVGHIEDIAVEKGQQGKKLGLRIIQALDYVAEKVGCYKTILDCSEANEGFYIKCGFKRAGLYMAHYY fold2_MD_idx001041 test +menadiol Cc1ccc(O)c(O)c1 MTLLRTPLPVPHGFTTREGGVSEGPFRSLNLSAATGDDPERVAENQRRVLAAFGHPPVAGLRQVHGTEVHPVEGPGLWEGDGLLTRTPGLLLRVGVADCYPLLLYHPKGAVGALHAGWRGVVGGILPKALERLEAVYRLDPTEVHLAIGPGIGGACYQVGEEVVARFAEAGLFTFREDPAAPGKYLLDLEKALLLQARRAGLREERIYRVGLCTHCAPNLFSHRRDRGRTGRMWGLVMLPPR fold2_WT_idx001046 test +daunorubicin CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS MVTFLEKISERAKKLNKTIALPETEDIRTLQAAAKILERGIADIVLVGNEADIKALAGDLDLSKAKIVDPKTYEKKDEYINAFYELRKHKGITLENAAEIMSDYVYFAVMMAKLGEVDGVVSGAAHSSSDTLQPAVQIVKTAKGAALASAFFIISVPDCEYGSDGTFLFADSGMVEMPSVEDVANIAVISAKTFELLVQDVPKVAMLSYSTKGSAKSKLTEATIASTKLAQELAPDIAIDGELQVDAAIVPKVAASKAPGSPVAGKANVFIFPDLNCGNIAYKIAQRLAKAEAYGPITQGLAKPINDLSRGCSDEDIVGAVAITCVQAAAQDK fold2_MD_idx001053 test +daunorubicin CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MNLEKFVDELPIPEVAEPVKKNPRQTYYEIAMEEVFLKVHRGLPPTKLWTYNGSLPGPTIKANRNEKVKVKWMNKLPLKHFLPVDHTIHAGHHDEPEVKTVVHLHGGVTPASSDGYPEAWFSRDFEATGPFFEREVYEYPNHQQACTLWYHDHAMALTRLNVYAGLAGFYLISDAFEKSLELPKDEYDIPLMIMDRTFQEDGALFYPSRPNNTPEESDLPDPSIVPFFCGETILVNGKVWPYLEVEPRKYRFRILNASNTRTYELHLDNDATILQIGSDGGFLPRPVQHQSFSIAPAERFDVIIDFSAYENKTIVLKNTAGCGQEVNPETDANIMQFKVTRPLKGRAAKTLRPIFKPLPPLRPSRADNERTLTLTGTQDKYGRPILLLDNRFWNDPVTENPRLGSVEVWNIVNPTRGTHPIHLHLVQFRVIDRRPFDTDIYQSTGEIVYTGPNEAPPLHEQGYKDTIQAHAGEVIRIIARFVPYSGRYVWHCHILEHEDYDMMRPMDII fold2_WT_idx001054 test +4-benzoylpyridine CC(=O)OP(=O)(O)O MVTFLEKISERAKKLNKTIALPETEDIRTLQAAAKILERGIADIVLVGNEADIKALAGDLDLSKAKIVDPKTYEKKDEYINAFYELRKHKGITLENAAEIMSDYVYFAVMMAKLGEVDGVVSGAAHSSSDTLRPAVQIVKTAKGAALASAFFIISVPDCEYGSDGTFLFADSGMVEMPSVEDVANIAVISAKTFELLVQDVPKVAMLSYSTKGSAKSKLTEATIASTKLAQELAPDIAIDGELQVDAAIVPKVAASKAPGSPVAGKANVFIFPDLNCGNIAYKIAQRLAKAEAYGPITQGLAKPINDLSQGCSDEDIVGAVAITCVQAAAQDK fold2_MD_idx001062 test +nadph OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O MNIKKFAKQATVLTFTTALLAGGATQAFAKETNQKPYKETYGISHITRHDMLQIPEQQKNEKYQVPEFDSSTIKNISSAKGLDVWDSWPLQNADGTVANYHGYHIVFALAGDPKNADDTSIYMFYQKVGETSIDSWKNAGRVFKDSDKFDANDSILKDQTQEWSGSATFTSDGKIRLFYTDFSGKHYGKQTLTTAQVNVSASDSSLNINGVEDYKSIFDGDGKTYQNVQQFIDEGNYSSGDNHTLRDPHYVEDKGHKYLVFEANTGTEDGYQGEESLFNKAYYGKSTSFFRQESQKLLQSDKKRTAELANGALGMIELNDDYTLKKVMKPLIASNTVTDEIERANVFKMNGKWYLFTDSKGSKMTIDGITSNDIYMLGYVSNSLTGPYKPLNKTGLVLKMDLDPNDVTFTYSHFAVPQAKGNNVVITSYMTNRGFYADKQSTFAPSFLLNIKGKKTSVVKDSILEQGQLTVNK fold2_MD_idx001073 test +nadph O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MKDTIVLYPNLGRGALVSMVELGKLILTHHPSLSITILILTPPTTPSTTTTTLACDSNAQYIATVTATTPSITFHRVPLAALPFNTPFLPPHLLSLELTRHSTQNIAVALQTLAKASNLKAIVIDFMNFNDPKALTENLNNNVPTYFYYTSGASTLALLLYYPTIHPTLIEKKDTDQPLQIQIPGLSTITADDFPNECKDPLSYACQVFLQIAETMMGGAGIIVNTFEAIEEEAIRALSEDATVPPPLFCVGPVISAPYGEEDKGCLSWLNLQPSQSVVLLCFGSMGRFSRAQLKEIAIGLEKSEQRFLWVVRTELGGADDSAEELSLDELLPEGFLERTKEKGMVVRDWAPQAAILSHDSVGGFVTHCGWNSVLEAVCEGVPMVAWPLYAEQKMNRMVMVKEMKVALAVNENKDGFVSSTELGDRVRELMESDKGKEIRQRIFKMKMSAAEAMAEGGTSRASLDKLAKLWKQS fold2_MD_idx001077 test +sinapyl alcohol O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12 MKDTIVLYPNLGRGHLVSMVELGKLILTHHPSLSITILILTPPTTPSTTTTTLACDSNAQYIATVTATTPSITFHRVPLAALPFNTPFLPPHLLSLELTRHSTQNIAVALQTLAKASNLKAIVIDFMNFNDPKALTENLNNNVPTYFYYTSGASTLALLLYYPTIHPTLIEKKDTDQPLQIQIPGLSTITADDFPNECKDPLSYACQVFLQIAETMMGGAGIIVNTFEAIEEEAIRALSEDATVPPPLFCVGPVISAPYGEEDKGCLSWLNLQPSQSVVLLCFGSMGRFSRAQLKEIAIGLEKSEQRFLWVVRTELGGADDSAEELSLDELLPEGFLERTKEKGMVVRDWAPQAAILSADSVGGFVTHCGWNSVLEAVCEGVPMVAWPLYAEQKMNRMVMVKEMKVALAVNENKDGFVSSTELGDRVRELMESDKGKEIRQRIFKMKMSAAEAMAEGGTSRASLDKLAKLWKQS fold2_MD_idx001080 test +nadph O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MKDTIVLYPNLGRGHLVSMVELGKLILTHHPSLSITILILTPPTTPSTTTTTLACDSNAQYIATVTATTPSITFHRVPLAALPFNTPFLPPHLLSLELTRHSTQNIAVALQTLAKASNLKAIVIDFMNFNDPKALTENLNNNVPTYFYYTSGASTLALLLYYPTIHPTLIEKKDTDQPLQIQIPGLSTITADDFPNECKDPLSYACQVFLQIAETMMGGAGIIVNTFEAIEEEAIRALSEDATVPPPLFCVGPVISAPYGEEDKGCLSWLNLQPSQSVVLLCFGSMGRFSRAQLKEIAIGLEKSEQRFLWVVRTELGGADDSAEELSLDELLPEGFLERTKEKGMVVRDWAPQAAILSHDSVGGFVTACGWNSVLEAVCEGVPMVAWPLYAEQKMNRMVMVKEMKVALAVNENKDGFVSSTELGDRVRELMESDKGKEIRQRIFKMKMSAAEAMAEGGTSRASLDKLAKLWKQS fold2_MD_idx001081 test +5-hydroxyconiferaldehyde O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12 MKDTIVLYPNLGRGHLVSMVELGKLILTHHPSLSITILILTPPTTPSTTTTTLACDSNAQYIATVTATTPSITFHRVPLAALPFNTPFLPPHLLSLELTRHSTQNIAVALQTLAKASNLKAIVIDFMNFNDPKALTENLNNNVPTYFYYTSGASTLALLLYYPTIHPTLIEKKDTDQPLQIQIPGLSTITADDFPNECKDPLSYACQVFLQIAETMMGGAGIIVNTFEAIEEEAIRALSEDATVPPPLFCVGPVISAPYGEEDKGCLSWLNLQPSQSVVLLCFGSMGRFSRAQLKEIAIGLEKSEQRFLWVVRTELGGADDSAEELSLDELLPEGFLERTKEKGMVVRDWAPQAAILSHDSVGGFVTHCGWNSVLEAVCEGVPMVAWPLYAAQKMNRMVMVKEMKVALAVNENKDGFVSSTELGDRVRELMESDKGKEIRQRIFKMKMSAAEAMAEGGTSRASLDKLAKLWKQS fold2_MD_idx001083 test +coniferaldehyde O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12 MKDTIVLYPNLGRGHLVSMVELGKLILTHHPSLSITILILTPPTTPSTTTTTLACDSNAQYIATVTATTPSITFHRVPLAALPFNTPFLPPHLLSLELTRHSTQNIAVALQTLAKASNLKAIVIDFMNFNDPKALTENLNNNVPTYFYYTSGASTLALLLYYPTIHPTLIEKKDTDQPLQIQIPGLSTITADDFPNECKDPLSYACQVFLQIAETMMGGAGIIVNTFEAIEEEAIRALSEDATVPPPLFCVGPVISAPYGEEDKGCLSWLNLQPSQSVVLLCFGSMGRFSRAQLKEIAIGLEKSEQRFLWVVRTELGGADDSAEELSLDELLPEGFLERTKEKGMVVRDWAPQAAILSHDSVGGFVTHCGWNSVLEAVCEGVPMVAWPLYAEQKMNRMVMVKEMKVALAVNENKDGFVSSTELGDRVRELMESDKGKEIRQRIFKMKMSAAEAMAAGGTSRASLDKLAKLWKQS fold2_MD_idx001086 test +nadph COc1cccc(OC)c1O MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGEFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTEAPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDPHK fold2_WT_idx001088 test +nadph CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O MPIFKKTLIVLSFIFLISILIYLNMYLFGTSTVGIYGVILITYLVIKLGLSFLYEPFKGKPHDYKVAAVIPSYNEDAESLLETLKSVLAQTYPLSEIYIVDDGSSNTDAIQLIEEYVNREVDICRNVIVHRSLVNKGKRHAQAWAFERSDADVFLTVDSDTYIYPNALEELLKSFNDETVYAATGHLNARNRQTNLLTRLTDIRYDNAFGVERAAQSLTGNILVCSGPLSIYRREVIIPNLERYKNQTFLGLPVSIGDDRCLTNYAIDLGRTVYQSTARCDTDVPFQLKSYLKQQNRWNKSFFRESIISVKKILSNPIVALWTIFEVVMFMMLIVAIGNLLFNQAIQLDLIKLFAFLSIIFIVALSRNVHYMVKHPASFLLSPLYGILHLFVLQPLKLYSLCTIKNTEWGTRKKVTIFK fold2_MD_idx001092 test +nadph CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MKLTRRNTIKLLGAGLGSALVGAHWPGLAQGTLAFPEPKLLPLRRLESGLVEASLAARESNLSIGGKPVTLLTYGGMPGPTLRLREGETVRLQFTNHLTQVTNLHLHGLHVSPEVDDPLAQIQPGQSRMYEFTVPKGSAGTYWYHPHIHGRVAEQLYAGLLGLIVVEGPVDAIPELREAEEHVLVLKDFAFSGSRIAPFTPMDWMNGKEGDLLTVNAVIRPTLRAQRGTLRLRILNASNARYYRLALENHPLYLIATDGGFVEKPVELRELLLAPGERAEVLIRLTQAGSFRLQALPYDRGAMMMHGGGMGMMNHQGMGGMSHGGEQSTLAMQGMMMGMGPSRLETLLTIVAPPNPKPLPLPTSLATVERLDLTKVAATRRFELGERMMQAEFFINGRMFDPGRVDVRARRGTLEVWELINKTDMDHPFHLHTYPFQVLSINGRPQPYRAWKDTVNLKKNDVVRIAIPFRDFIGTTVYHCHIVEHEDRGMMGVLQVEAE fold2_WT_idx001094 test +nadph CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O MSGQGKRLMVMAGGTGGHVFPGLAVAHHLMAQGWQVRWLGTADRMEADLVPKHGIEIDFIRISGLRGKGIKALIAAPLRIFNAWRQARAIMKAYKPDVVLGMGGAVSGPGGLAAWSLGIPVVLHEQNGIAGLTNKWLAKIATKVMQAFPGAFPNAEVVGNPVRTDVLALPLPQQRLAGREGPVRVLVVGGSQGARILNQTMPQVAAKLGDSVTIWHQSGKGSQQSVEQAYAEAGQPQHKVTEFIDDMAAAYAWADVVVCRSGALTVSEIAAAGLPALFVPFQHKDRQQYWNALPLEKAGAAKIIEQPQLSVDAVANTLAGWSRETLLTMAERARAASIPDATERVANEVSRVARA fold2_MD_idx001095 test +d-glyceraldehyde OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O MENGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYGEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMYEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGMSTVPEVIVARHCGLRVFGFSLIANKVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLPDKAS fold2_MD_idx001103 test +nadp+ O=P([O-])([O-])[O-] MENGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYGEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMYEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSAETVAECRVLQKLGADAVGMSTVPEVIVARHCGLRVFGFSLITNKVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLPDKAS fold2_MD_idx001105 test +nadp+ [Cu+2] MQRRDFLKYSVALGVASALPLWSRAVFAAERPTLPIPDLLTTDARNRIQLTIGAGQSTFGGKTATTWGYNGNLLGPAVKLQRGKAVTVDIYNQLTEETTLHWHGLEVPGEVDGGPQGIIPPGGKRSVTLNVDQPAATCWFHPHQHGKTGRQVAMGLAGLVVIEDDEILKLMLPKQWGIDDVPVIVQDKKFSADGQIDYQLDVMTAAVGWFGDTLLTNGAIYPQHAAPRGWLRLRLLNGCNARSLNFATSDNRPLYVIASDGGLLPEPVKVSELPVLMGERFEVLVEVNDNKPFDLVTLPVSQMGMAIAPFDKPHPVMRIQPIAISASGALPDTLSSLPALPSLEGLTVRKLQLSMDPMLDMMGMQMLMEKYGDQAMAGMDHSQMMGHMGHGNMNHMNHGGKFDFHHANKINGQAFDMNKPMFAAAKGQYERWVISGVGDMMLHPFHIHGTQFRILSENGKPPAAHRAGWKDTVKVEGNVSEVLVKFNHDAPKEHAYMAHCHLLEHEDTGMMLGFTV fold2_WT_idx001105 test +glyceraldehyde COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O MQSKTTRRSFVKGLAATGLLGGLGMWRAPVWAVTSPGQPNVLTGTDFDLYIGELPVNITGTVRTAMAINGSIPGPILRWREGDTVTLRVRNRLQQDTSIHWHGIILPANMDGVPGLSFHGIAPDGMYEYKFKVQQNGTYWYHSHSGFQEQVGVYGALVIDAKEPEPFTYDRDYVVMLSDWTDEDPARVLSKLKKQSDYYNYHKRTVGDFVNDVSEMGWSAAVADRKMWAEMKMSPTDLADVSGYTYTYLMNGQAPDGNWTGVFKPGEKIRLRFINGSAMTYFDVRIPGLKMTVVAADGQHVKRVAVDEFRIAVAETYDVIVEPEDEQAYTIFAQSMDRTGYSRGTLAVREGMQAAVPAVDPRPLISMSDMGMDHGSMAGMDHGNMAGMDHSKMAGMDHGNMAGMDHSKMAGMDHGNMTGMDHSKMAGMDHGSMAGMDHSKMAEMDHGGMAGMDHSKMAGMDQGGMADMDHSKMAGMDQGGMADMDHSSMEGMGGAMQSHPASETNNPLVDMQTMSPTPKLDDPGIGLRNNGRRVLTYADLRSTFIDPDGREPGRTIELHLTGHMEKFAWSFDGVKFSDAEPLRLKYGERLRITLVNDTMMTHPIHLHGMWSDLEDEDGNFMVRKHTIDMPPGSKRSYRVTADALGRWAYHCHLLFHMEMGMFREVRVDE fold2_WT_idx001108 test +glyceraldehyde COc1ccccc1O MSHKTISSLVAVFGLLVSPWTLAAIKEYHLNINEQQVNVTGKPLKRITVNGKFIAPLLEFEEGDEAVIHVHNQLKNQDTSLHWHGLLLLGLMDGVPGFNNFKGIAPNGDFVYRFKVKQNGTYWYHAHSKGQEQDGLYGPLVIYPKGKIPVAAHEKTDRDYVVMLSDFHDSSSDSIMKNLKKSAEYYQNRRETVSDVWKQVKAQGLKATWQDRSMWNQMRMLKTDMSDVTGYTFLVNGKTPQQNWTANFKAGDKVRLRFINASAMSFFDVRIPNLKMTVVSADGQPVKPVAIDEFRIGTAETYDVIVEPTQSNYQIEAESIDRSGFAIATLHDENTQAVGPIQMPAPRPRALLTMDDMGMSHGDGSNEHAGHQMNMQHDMSAMPEMKKETSQANHDHTMMKMDHDMKNMSSGEHDHSMMHMKHDMSAMSEMNHDMQVMSSSEHDHAMMNMNHEMPAQSENKPKKDEPVYGWANASTPAGMKALQYSDLQSLTPQPDTRVPERELVIRLGGNMERYIWTINGKKFSDTTPLQVKYGERIRLKFVNDSMMAHPMHLHGMFMQLENGQQAENLPNKHTIIVPPGKTVTALLTADALGEWAIHCHLLYHMSAGMMNKLIVAQVNDGQQPAQTQPTVQSENEKGASHAHH fold2_WT_idx001118 test +nadph O=C(O)c1cc([O-])nc(O)n1 MKPYQRQFIEFALNKQVLKFGEFTLKSGRKSPYFFNAGLFNTGRDLALLGRFYAEALVDSGIEFDLLFGPAYQGIPIATTTAVALAEHHDKDLPYCFNRKEAKDHGEGGSLVGSALQGRVMLVDDVITAGTAIRESMEIIQAHGATLAGVLISLDRQERGRGEISAIQEVERDYGCKVISIITLKDLIAYLEEKPDMAEHLAAVRAYREEFGV fold2_MD_idx001126 test +nadph O=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O MKPYQRQFIEFALNKQVLKFGEFTLKSGRKSPYFFNAGLFNTGRDLALLGRFYAEALVDSGIEFDLLFGPAYKGIPIATTTAVALAEHHDKDLPYCFNRKEAADHGEGGSLVGSALQGRVMLVDDVITAGTAIRESMEIIQAHGATLAGVLISLDRQERGRGEISAIQEVERDYGCKVISIITLKDLIAYLEEKPDMAEHLAAVRAYREEFGV fold2_MD_idx001131 test +nadph COc1cccc(OC)c1O MIELEKLDFAKSVEGVEAFSTTRGQVDGRNAYSGVNLCDYVGDDALRVLDARLTLAMQLGVDLDDLVMPRQTHSCRVAVIDERFRALDIDEQEAALEGVDALVTRLQGIVIGVNTADCVPIVLVDSQAGIVAVSHAGWRGTVGRIAKAVVEEMCRQGATVDRIQAAMGPSICQDCFEVGDEVVEAFKKAHFNLNDIVVRNPATGKAHIDLRAANRAVLVAAGVPAANIVESQHCSRCEHTSFFSARRLGINSGRTFTGIYRK fold2_WT_idx001135 test +nadph O=C(O)c1cc(O)nc(=O)n1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O MKPYQRQFIEFALNKQVLKFGEFTLASGRKSPYFFNAGLFNTGRDLALLGRFYAEALVDSGIEFDLLFGPAYKGIPIATTTAVALAEHHDKDLPYCFNRKEAKDHGEGGSLVGSALQGRVMLVDDVITAGTAIRESMEIIQAHGATLAGVLISLDRQERGRGEISAIQEVERDYGCKVISIITLKDLIAYLEEKPDMAEHLAAVRAYREEFGV fold2_MD_idx001136 test +nadph O=C(O)CP(=O)(O)O MKPYQRQFIEFALNKQVLKFGEFTLKSGRKSPYFFNAGLFNTGRDLALLGRFYAEALVDSGIEFDLLFGPAYKGIPIATTTAVALAEHHDKDLPYCFNRAEAKDHGEGGSLVGSALQGRVMLVDDVITAGTAIRESMEIIQAHGATLAGVLISLDRQERGRGEISAIQEVERDYGCKVISIITLKDLIAYLEEKPDMAEHLAAVRAYREEFGV fold2_MD_idx001140 test +nadph [Cu+2] MRKSPGVTFSVLNLDLWIAHCSSDDHSEMRAGNNDKVIQTAQVFEPGKGVKGLEVTEDHWKLQCNVMVEVWTYNGRNDGPEIEVRRGDRVIILNKNDLNHPKTLHVHGEPVPNDMDGLPGNTQEAIDPGNNETYEEANNLPGTYWYHSHQDPNTWIDRGLYGHDIVEPWDKEDYDTDFNPVGDERNHMNRGIQDDLSEMDHGDMRHTGNDGMEHASMDNEMYDPFLINGKWPDGLEAIRVRRGEDVELREVNAGPETQHNHILAHELKVSNPDGQPLNTPDFVRDTAQPIAPHERYDYEGLNDRPGRWVYRDSNEPRQYDIPAILDEVGSKLPREDDPLTDNLSREEDNTTYGRDKDPSTLNATDEYEMTLSPEEDNGVETINGKLFPNDELNEVDDRDKLKANFINHGDFDHPMHLHGPFFRVPSDDGKNIPGSPWKKDTLNIDPGESYEWLFDRTNPGIWMFHCHDIHHASNTMVDETDYDEFDILHNPRPEIPNMPD fold2_WT_idx001140 test +nadph Oc1ccccc1O MRKSPGVTFSVLNLDLWIAHCSSDDHSEMRAGNNDKVIQTAQVFEPGKGVKGLEVTEDHWKLQCNVMVEVWTYNGRNDGPEIEVRRGDRVIILNKNDLNHPKTLHVHGEPVPNDMDGLPGNTQEAIDPGNNETYEEANNLPGTYWYHSHQDPNTWIDRGLYGHDIVEPWDKEDYDTDFNPVGDERNHMNRGIQDDLSEMDHGDMRHTGNDGMEHASMDNEMYDPFLINGKWPDGLEAIRVRRGEDVELREVNAGPETQHNHILAHELKVSNPDGQPLNTPDFVRDTAQPIAPHERYDYEGLNDRPGRWVYRDSNEPRQYDIPAILDEVGSKLPREDDPLTDNLSREEDNTTYGRDKDPSTLNATDEYEMTLSPEEDNGVETINGKLFPNDELNEVDDRDKLKANFINHGDFDHPMHLHGPFFRVPSDDGKNIPGSPWKKDTLNIDPGESYEWLFDRTNPGIWMFHCHDIHHASNTMVDETDYDEFDILHNPRPEIPNMPD fold2_WT_idx001141 test +p-nitrobenzaldehyde Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MKIYTKNGDKGQTRIIGKQILYKNDPRVAAYGEVDELNSWVGYTKSLINSHTQVLSNELEEIQQLLFDCGHDLATPADDERHSFKFKQEQPTVWLEEKIDNYTQVVPAVKKFILPGGTQLASALHVARTITRRAERQIVQLMREEQINQDVLIFINRLSDYFAAAARYANYLEQQPDMLYRNSKDVFR fold2_MD_idx001152 test +p-nitrobenzaldehyde [Mn+2] MAFKSLIAFVALAAAVRAAPTAVCPDGTRVSHAACCAFIPLAQDLQETIFQNECGEDAHEVIRLTFHDAIAISRSQGPKAGGGADGSMLLFPTVEPNFSANNGIDDSVNNLIPFMQKHNTISAADLVQFAGAVALSNCPGAPRLEFLAGRPNKTIAAVDGLIPEPQDSVTKILQRFEDAGGFTPFEVVSLLASHSVARADKVDQTIDAAPFDSTPFTFDTQVFLEVLLKGVGFPGSANNTGEVASPLPLGSGSDTGEMRLQSDFALAHDPRTACIWQGFVNEQAFMAASFRAAMSKLAVLGHNRNSLIDCSDVVPVPKPATGQPAMFPASTGPQDLELSCPSERFPTLTTQPGASQSLIAHCPDGSMSCPGVQFNGPA fold2_WT_idx001161 test +3-methylbutanol N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MSGKPVLHYANTRGKMESVRWLLAAAGVEFEEKFLEKKEDLQKLKSDGSLLFQQVPMVEIDGMKMVQTRAILNYIAGKYNLYGKDLKERALIDMYVEGLADLYGLIMMNVVQPADKKEEHLANALDKAANRYFPVFEKVLKDHGHDFLVGNKLSRADVHLLETILAVEESKPDALAKFPLLQSFKARTSNIPNIKKFLQPGSQRKPRLEEKDIPRLMAIFH fold2_MD_idx001168 test +1-octanol C[C@@H]1O[C@@H]1P(=O)(O)O MLQSLNALTLAVSDLQKSVTFWHELLGLTLHARWNTGAYLTCGDLWVCLSYDEARQYVPPQESDYTHYAFTVAEEDFEPLSQRLEQAGVTIWKQNKSEGASFYFLDPDGHKLELHVGSLAARLAACREKPYAGMVFTSDEA fold2_MD_idx001169 test +1-butanol N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MGDNIVLYYFDARGKAELIRLIFAYLGIEYTDKRFGVNGDAFVEFKNFKKEKDTPFEQVPILQIGDLILAQSQAIVRYLSKKYNIAGESELNEFYADMIFCGVQDIHYKFNNTNLFKQNETTFLNEDLPKWSGYFEKLLKKNHTNNNNDKYYFVGNNLTYADLAVFNLYDDIETKYPSSLKNFPLLKAHNEFISNLPNIKNYITNRKESVY fold2_MD_idx001179 test +nad+ CC(O)=N[C@@H](Cc1c[nH]c2ccccc12)C(=N)O QLNATFYSGTCPNASAIVRSTIQQAFQSDTRIGASLIRLHFHDCFVDGCDASILLDDSGSIQSEKNAGPNANSARGFNVVDNIKTALENTCPGVVSCSDILALASEASVSLTGGPSWTVLLGRRDSLTANLAGANSAIPSPFEGLSNITSKFSAVGLNTNDLVALSGAHTFGRARCGVFNNRLFNFSGTNGPDPTLNSTLLSSLQQLCPQNGSASTITNLDLSTPDAFDNNYFANLQSNNGLLQSDQELFSTLGSATIAVVTSFASNQTLFFQAFAQSMINMGNISPLTGSNGEIRLDCKKVDGS fold2_WT_idx001186 test +imp N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MSSSGIVLYGTDLSPCVRTVKLTLNVLNLDYEYKEVNLQAGEHLSEEYVKKNPQHTVPMLDDNGTFIWDSHAIAAYLVDKYAKSDELYPKDLAKRAIVNQRLFFDASVIYASIANVCRPFWINGVTEVPQEKLDAVHQGLKLLEAFLGNSPYLAGDSLTLADLSTGPTVSAVPAAVDIDPATYPKVTAWLDRLNKLPYYKEINEAPAQSYVAFLRSKWTKLGDK fold2_MD_idx001195 test +imp O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1 MSDKLVLYGMDISPPVRACKLTLRALNLDYEYKEMDLLAGDHFKDAFLKKNPQHTVPLLEDNGALIWDSHAIVCYLVDKYAKSDELYPRDLVLRAQVDQRLFFDASILFMSLRNVSIPYFLRQVSLVPKEKVDNIKDAYGHLENFLGDNPYLTGSQLTIADLCCGATASSLAAVLDLDELKYPKVAAWFERLSKLPHYEEDNLRGLKKYINLLKPVLNLEQ fold2_MD_idx001196 test +nad+ CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MHFSSSSTLFTCITLIPLVCLILHASLSDAQLTPTFYDNSCPNVSNIVRDTIVNELRSDPRIAASILRLHFHDCFVNGCDASILLDNTTSFRTEKDAFGNANSARGFPVIDRMKAAVESACPRTVSCADLLTIAAQQSVTLAGGPSWRVPLGRRDSLQAFLDLANANLPAPFFTLPQLKDSFRNVGLNRSSDLVALSGGHTFGKNQCRFIMDRLYNFSNTGLPDPTLNTTYLQTLRGLCPLNGNLSALVDFDLRTPTIFDNKYYVNLEEQKGLIQSDQELFSSPNATDTIPLVRSFANSTQTFFNAFVEAMDRMGNITPLTGTQGQIRLNCRVVNSNSLLHDMVEVVDFVSSM fold2_WT_idx001207 test +imp C=C(C)CCOP(=O)(O)OP(=O)(O)O MEAKIDELINNDPVWSSQNESLISKPYNHILLKPGKNFRLNLIVQINRVMNLPKDQLAIVSQIVELLHNSSLLIDDIEDNAPLRRGQTTSHLIFGVPSTINTANYMAARAMQLVSQLTTKEPLYHNLITIFNEEAINLARGQGLDIYWRDFLPEIIPTQEMYLNMVMNKTGGLFRLTLRLMEALSPSSHHGHSLVPFINLLGIIYQIRDDYLNLKDFQMSSEKGFAEDITEGKLSFPIVHALNFTKTKGQTEQHNEILRILLLRTSDKDIKLKLIQILEFDTNSLAYTKNFINQLVNMIKNDNENKYLPDLASHSDTATNLHDELLYIIDHLSEL fold2_MD_idx001208 test +nad+ N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MCAARLSAAAQSTVYAFSARPLTGGEPVSLGSLRGKVLLIENVASLUGTTIRDYTEMNDLQKRLGPRGLVVLGFPCNQFGHQENGKNEEILNSLKYVRPGGGFEPNFTLFEKCEVNGEKAHPLFTFLRNALPTPSDDPTALMTDPKYIIWSPVCRNDIAWNFEKFLVGPDGVPVRRYSRRFRTIDIEPDIETLLSQQSGNS fold2_WT_idx001213 test +nad+ OCc1ccccc1 VPGGLXPPPEYVGPKLVNDADHPWEPLRPGDIRGPCPGLNTLASHGYLPRNGVATPAQIINAIVEGFNFNYEGAVFVTYFAHIVDGNLVTDLLSIGGKTNLTGEDTGAPAIIGGLNTHSVFEGDASMTRDDFHFGDNHSFNQTLFDQFVEYSNTYGGGFYNQEVAGHLRRRRIEQSIATNPEFDFTSPRFFTAFAESSFPYSFFVDGRITERPGGLSMENATLFFRDHKMPDDFWRNVNGEMTFTGTPDPNSAPSNLALGH fold2_WT_idx001215 test +nadp+ [Fe+2] MAEAVLRVARRQLSQRGGSGAPILLRQMFEPVSCTFTYLLGDRESREAVLIDPVLETAPRDAQLIKELGLRLLYAVNTHCHADHITGSGLLRSLLPGCQSVISRLSGAQADLHIEDGDSIRFGRFALETRASPGHTPGCVTFVLNDHSMAFTGDALLIRGCGRTDFQQGCAKTLYHSVHEKIFTLPGDCLIYPAHDYHGFTVSTVEEERTLNPRLTLSCEEFVKIMGNLNLPKPQQIDFAVPANMRCGVQTPTA fold2_WT_idx001233 test +5alpha-pregnan-3alpha,20alpha-diol [S-2] MASRIAKDVTELIGNTPLVYLNNVAEGCVGRVAAKLEMMEPCSSVKDRIGFSMISDAEKKGLIKPGESVLIEPTSGATGVGLAFTAAAKGYKLIITMPASMSTERRIILLAFGVELVLTDPAKGMKGAIAKAEEILAKTPNGYMLQQFENPANPKIHYETTGPEIWKGTGGKIDGFVSGIGTGGTITGAGKYLKEQNANVKLYGVEPVESAILSGGKPGPHKIQGIGAGFIPSVLNVDLIDEVVQVSSDESIDMARQLALKEGLLVGISSGAAAAAAIKLAQRPENAGKLFVAIFPSFGERYLSTVLFDATRKEAEAMTFEA fold2_MD_idx001236 test +5alpha-pregnan-3alpha,20alpha-diol N[C@@H](CS)C(=O)O MLTCNGSKSFQKFIKGVTNLMENGLFEEEIVCGIEKLLEELLEKKTWLPLDKQKANLTQYARHLLYEDPLKRFEVLALVWKDGQSTPLHDHDGTWGVEGVFSGRIMVKNFIQTKQLGNSLVYLTHTGNLYLGEGETDKVIPPADCHILEISKNESVITIHVYGKRLEKFKVYIPTEEKNVYMCETKYISYNS fold2_WT_idx001237 test +androst-4-ene-3,17-dione N[C@@H](CS)C(=O)O MPYFAQRLYNTCKASFSSDGPITEDALEKVRNVLEKIKPSDVGIEQDAQLARSRSGPLNERNGSNQSPPAIKYLHLHECDSFSIGIFCMPPSSMIPLHNHPGMTVLSKLVYGSMHVKSYDWLEPQLTEPEDPSQARPAKLVKDTEMTAQSPVTTLYPKSGGNIHCFKAITHCAILDILAPPYSSEHDRHCTYFRKSRREDLPGELEVDGEVVTDVTWLEEFQPPDDFVIRRIPYRGPVIRT fold2_WT_idx001245 test +5alpha-androstane-3,17-dione CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-] MGRYRIRVATGAWLFSGSYNRVQLWLVGTRGEAELELQLRPARGEEEEFDHDVAEDLGLLQFVRLRKHHWLVDDAWFCDRITVQGPGACAEVAFPCYRWVQGEDILSLPEGTARLPGDNALDMFQKHREKELKDRQQIYCWATWKEGLPLTIAADRKDDLPPNMRFHEEKRLDFEWTLKAGALEMALKRVYTLLSSWNCLEDFDQIFWGQKSALAEKVRQCWQDDELFSYQFLNGANPMLLRRSTSLPSRLVLPSGMEELQAQLEKELQNGSLFEADFILLDGIPANVIRGEKQYLAAPLVMLKMEPNGKLQPMVIQIQPPNPSSPTPTLFLPSDPPLAWLLAKSWVRNSDFQLHEIQYHLLNTHLVAEVIAVATMRCLPGLHPIFKFLIPHIRYTMEINTRARTQLISDGGIFDKAVSTGGGGHVQLLRRAAAQLTYCSLCPPDDLADRGLLGLPGALYAHDALRLWEIIARYVEGIVHLFYQRDDIVKGDPELQAWCREITEVGLCQAQDRGFPVSFQSQSQLCHFLTMCVFTCTAQHAAINQGQLDWYAWVPNAPCTMRMPPPTTKEDVTMATVMGSLPDVRQACLQMAISWHLSRRQPDMVPLGHHKEKYFSGPKPKAVLNQFRTDLEKLEKEITARNEQLDWPYEYLKPSCIENSVTI fold2_WT_idx001248 test +4-androsten-3alpha-ol-17-one O=C(O)c1cc([O-])cc(Br)c1O MSFTEKPAVTKERKEFYSKLESHDLAPLWEVLNEVVTTKPKSNCAPHLWEFEVAKEFLMEAGTLITAKEAERRVLILENPGLKGLSRITTSLYAGLQLILPGEVAPTHRHSQSALRFVVDGGGACTSVDGERTTMQVGDFVITPPWAWHDHVNDSDKPMIWMDGLDLPMVTLFDTSFAEGYGEDIQEITRPNGDSLARYGANMLPVDFKQKGLSSPIFNYPYERSREALEAMKKANEWDPCHGLKMQYINPLDGMAAMPTISSFIQLLPKEFRTQTYRSTDATVFSVIEGQGKTRIGDKVFFWKAKDTFVVPSWYPVEHEASSDAVLFSYSDRVAQQKLGFWRESRN fold2_WT_idx001253 test +estrone CC(C)c1cc([O-])cc(C(=O)O)c1O MNTAPNTQSTSARAAYYRRIDAFALTPLWESLHALVPKTPTTAIEPALWRYAEVRPLLAESGELISAMEAERRVLILENPALRGQSAITQSLYAGLQLILPGEVAPAHRHSQSALRLVLEGETAFTAVDGERIPMTPGDFIITPAHTWHDHGNTGNDAVVWLDGLDIPLVRFFEAGFAEKAEESVQRVSRAEGDSLARYGSNLVPLDSRRDAAQPSRLCHYPYKHTRAALADLARGDADPHYGHALRFNNPETGHSPMPTIGTFIQLLPAGFETRTRRSTDSTIVCCLEGGGTAQVGERTFQFAQNDIFVIPSWSALRLQAGPETVLFSYSDRPVQQALGLWKEERI fold2_WT_idx001256 test +p-nitrobenzaldehyde C=C(C)CCOP(=O)(O)OP(=O)(O)O MNLEKINELTAQDMAGVNAAILEQLNSDVQLINQLGYYIVSGGGKRIRPMIAVLAARAVGYEGNAHVTIAALIEFIHTATLLHADVVDESDMRRGKATANAAFGNAASVLVGDFIYTRAFQMMTSLGSLKVLEVMSEAVNVIAEGEVLQLMNVNDPDITEENYMRVIYSKTARLFEAAAQCSGILAGCTPEEEKGLQDYGRYLGTAFQLIDDLLDYNADGEQLGKNVGDDLNEGKPTLPLLHAMHHGTPEQAQMIRTAIEQGNGRHLLEPVLEAMNACGSLEWTRQRAEEEADKAIAALQVLPDTPWREALIGLAHIAVQRDR fold2_MD_idx001261 test +4-nitroacetophenone N[C@H](Cc1c[nH]c2ccccc12)C(=O)O MALSKISPTEGSRRILEDHHIDEDVGFALPHPLVELPDAYSPWVLVARNLPVLIENGQLREEVEKLPTLSTDGLRGHRLQRLAHLALGYITMAYVWNRGDDDVRKVLPRNIAVPYCELSEKLGLPPILSYADCVLANWKKKDPNGPMTYENMDILFSFPGGDCDKGFFLVSLLVEIAASPAIKAIPTVSSAVERQDLKALEKALHDIATSLEKAKEIFKRMRDFVDPDTFFHVLRIYLSGWKCSSKLPEGLLYEGVWDTPKMFSGGSAGQSSIFQSLDVLLGIKHEAGKESPAEFLQEMREYMPPAHRNFLFFLESAPPVREFVISRHNEDLTKAYNECVNGLVSVRKFHLAIVDTYIMKPSKKKPTDGDKSEEPSNVESRGTGGTNPMTFLRSVKDTTEKALLSWP fold2_WT_idx001262 test +nadh N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MALLMNPLSNLETYNISEDLGFILEDPLEELPDPYQPWIRLAKNLPSLIDDQQLRDEVKKLPELSICHLQGHKELRLAHLALGCITMGYVWEGGDKDVTQVLPRIIAVPFCEISKKLGLPPIMVYADCVLANWKKKDPSGPMTYDNMETLFAFPGGDCSKGFFLVSLLVERAAASAVKVIPDIFDAIINKNCNVLKEGLRTVSSSLREAEQTFHLVHEYVDPIDFFKILRIYLSGWKGNSLLPEGLKYEGVWNNPRKFSGGSAAQSSIIQCFDALLGIQHGSVHENSSAQFLQEMRDYMPPSHKAFLEAVASGPSVREFILSSKDADLKKIYDECVRALVDLRNYHLKVVAKYIIIPSSQLKNNANRKEVKEDEEKGTGGTDLMSFLKSVRDTTKKACL fold2_WT_idx001267 test +nadh N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MELDKEEPEKPLPFTLRRFCISEDFGFLLPNPLTELPDDYRPWMEIASNLPQLIESCQLRARVDKMPLLSCQSLKSYREQHLAHLVLSFITMGYVWQGGEKNTVQVLPRNLALPFVEVSQSLGLPAILVHSDFVLVNWKKKNPDGPLEIGNLDTIVSLPGGDSLKGFILVTWLVEKAAVPGIKALVQAVNAILQSKEDSLCQAMQQLAGSIDEMTWALRQMHDYVDPAIFYAVIRIFLSGWKDNSAMPEGLIYEGISAEPLKYSGGSAAQSTALQVFDELLGIHHNKQSAAFLHRMRNYMPPLHKAFIEEIRAAPSLRQHILSSENSQLYGAYNKCVTALVELRTHHIIIVTKYIITAAANAKANRGKPDQQLGHLPGPPQSLEKRGTGGSGILSFLKSVRDTTKEAMINRGI fold2_WT_idx001268 test +nadh OCCc1c[nH]c2ccccc12 MAHAMENSWTISKEYHIDEEVGFALPNPQENLPDFYNDWMFIAKHLPDLIESGQLRERVEKLNMLSIDHLTDHKSQRLARLVLGCITMAYVWGKGHGDVRKVLPRNIAVPYCQLSKKLELPPILVYADCVLANWKKKDPNKPLTYENMDVLFSFRDGDCSKGFFLVSLLVEIAAASAIKVIPTVFKAMQMQERDTLLKALLEIASCLEKALQVFHQIHDHVNPKAFFSVLRIYLSGWKGNPQLSDGLVYEGFWEDPKEFAGGSAGQSSVFQCFDVLLGIQQTAGGGHAAQFLQDMRRYMPPAHRNFLCSLESNPSVREFVLSKGDAGLREAYDACVKALVSLRSYHLQIVTKYILIPASQQPKENKTSEDPSKLEAKGTGGTDLMNFLKTVRSTTEKSLLKEG fold2_WT_idx001271 test +nadh C=C(C)CCOP(=O)(O)OP(=O)(O)O MNLEKINELTAQDMAGVNAAILEQLNSDVQLINQLGYYIVSGGGKRIRPMIAVLAARAVGYEGNAHVTIAALIEFIHTATLLHDDVVDESDMRRGKATANAAFGNAASVLVGDFIYTRAFQMMTSLGSLKVLEVMSEAVNVIAEGEVLQLMNVNDPDITEENYMRVIYSKTARLFEAAAQCSGILAGCTPEEEKGLQDYGRYLGTAFQLIADLLDYNADGEQLGKNVGDDLNEGKPTLPLLHAMHHGTPEQAQMIRTAIEQGNGRHLLEPVLEAMNACGSLEWTRQRAEEEADKAIAALQVLPDTPWREALIGLAHIAVQRDR fold2_MD_idx001271 test +nadph CC(=O)C(=O)[O-] MSSWDVSMSNHAGLVFNPIATVSDNAKPSPSPKPIIKLSVGDPTLDKNLLTSAAQIKKLKEAIDSQECNGYFPTVGSPEAREAVATWWRNSFVHKEELKSTIVKDNVVLCSGGSHGILMAITAICDAGDYALVPQPGFPHYETVCKAYGIGMHFYNCRPENDWEADLDEIRRLKDDKTKLLIVTNPSNPCGSNFSRKHVEDIVRLAEELRLPLFSDEIYAGMVFKGKDPNATFTSVADFETTVPRVILGGTAKNLVVPGWRLGWLLYVDPHGNGPSFLEGLKRVGMLVCGPCTVVQAALGEALLNTPQEHLDQIVAKIEESAMYLYNHIGECIGLAPTMPRGAMYLMSRIDLEKYRDIKTDVEFFEKLLEEENVQVLPGTIFHAPGFTRLTTTRPVEVYREAVERIKAFCQRHAAV fold2_MD_idx001282 test +nadph O=C(O)CCC(=O)C(=O)O MNSNKELMQRRSQAIPRGVGQIHPIFADRAENCRVWDVEGREYLDFAGGHAVLNTGHLHPKVVAAVEAQLKKLSHTCFQTLAYEPYLELCEIMNQKVPGDFAKKTLLVTTGSEAVENAVKIARAATKRSGTIAFSGAYHGRTHYTLALTGKVNPYSAGMGLMPGHVYRALYPCPLHGISEDDAIASIHRIFKNDAAPEDIAAIVIEPVQGSGGFYASSPAFMQRLRALCDEHGIMLIADEVQSGAGRTGTLFAMEQMGVAPDLTTFAKSIAGGFPLAGVTGRAEVMDAVAPGGLGGTYAGNPIACVAALEVLKVFEQENLLQKANDLGQKLKDGLLAIAEKHPEIGDVRGLGAMIAIELFEDGDHNKPDAKLTAEIVARARDKGLILLSCGPYYNVLRILVPLTIEDAQIRQGLEIISQCFDEAKQ fold2_MD_idx001284 test +nadph N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1 MEDAKNIKKGPAPFYPLEDGTAGEQLHKAMKRYALVPGTIAFTDAHIEVNITYAEYFEMSVRLAEAMKRYGLNTNHRIVVCSENSLQFFMPVLGALFIGVAVAPANDIYNERELLNSMNISQPTVVFVSKKGLQKILNVQKKLPIIQKIIIMDSKTDYQGFQSMYTFVTSHLPPGFNEYDFVPESFDRDKTIALIMNSSGSTGLPKGVALPHRTACVRFSHARDPIFGNQIIPDTAILSVVPFHHGFGMFTTLGYLICGFRVVLMYRFEEELFLRSLQDYKIQSALLVPTLFSFFAKSTLIDKYDLSNLHEIASGGAPLSKEVGEAVAKRFHLPGIRQGYGLTETTSAILITPEGDDKPGAVGKVVPFFEAKVVDLDTGKTLGVNQRGELCVRGPMIMSGYVNNPEATNALIDKDGWLHSGDIAYWDEDEHFFIVDRLKSLIKYKGYQVAPAELESILLQHPNIFDAGVAGLPDDDAGELPAAVVVLEHGKTMTEKEIVDYVASQVTTAKKLRGGVVFVDEVPKGLTGKLDARKIREILIKAKKGGKSKL fold2_WT_idx001297 test +nadph Cc1ncc(COP(=O)(O)O)c(C=O)c1O MKPLSWSEAFGKGAGRIQAETIRELLKLTQRPGILSFAGGLPAPELFPKEEAAEAAARILREKGEVALQYSPTEGYAPLRAFVAEWIGVRPEEVLITTGSQQALDLVGKVFLDEGSPVLLEAPSYMGAIQAFRLQGPRFLTVPAGEEGPDLDALEEVLKRERPRFLYLIPSFQNPTGGLTPLPARKRLLQMVMERGLVVVEDDAYRELYFGEARLPSLFELAREAGYPGVIYLGSFSKVLSPGLRVAFAVAHPEALQKLVQAKQGADLHTPMLNQMLVHELLKEGFSERLERVRRVYREKAQAMLHALDREVPKEVRYTRPKGGMFVWMELPKGLSAEGLFRRALEENVAFVPGGPFFANGGGENTLRLSYATLDREGIAEGVRRLGRALKGLLALV fold2_MD_idx001298 test +nadph [N]=O MLAEKTRSIIKATVPVLEQQGTVITRTFYKNMLTEHTELLNIFNRTNQKVGAQPNALATTVLAAAKNIDDLSVLMDHVKQIGHKHRALQIKPEHYPIVGEYLLKAIKEVLGDAATPEIINAWGEAYQAIADIFITVEKKMYEEALWPGWKPFDITAKEYVASDIVEFTVKPKFGSGIELESLPITPGQYITVNTHPIRQENQYDALRHYSLCSASTKNGLRFAVKMEAARENFPAGLVSEYLHKDAKVGDEIKLSAPAGDFAINKELIHQNEVPLVLLSSGVGVTPLLAMLEEQVKCNPNRPIYWIQSSYDEKTQAFKKHVDELLAECANVDKIIVHTDTEPLINAAFLKEKSPAHADVYTCGSLAFMQAMIGHLKELEHRDDMIHYEPFGPKMSTVQV fold2_WT_idx001307 test +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSPTTDRIAVVGGSISGLTAALMLRDAGVDVDVYERSPQPLSGFGTGIVVQPELVHYLLEQGVELDSISVPSSSMEYVDALTGERVGSVPADWRFTSYDSIYGGLYELFGPERYHTSKCLVGLSQDSETVQMRFSDGTKAEANWVIGADGGASVVRKRLLGIEPTYAGYVTWRGVLQPGEVADDVWNYFNDKFTYGLLDDGHLIAYPIPGRENAESPRLNFQWYWNVAEGPDLDELMTDVRGIRLPTSVHNNSLNPHNLRQFHSKGESLFKPFRDLVLNASSPFVTVVADATVDRMVHGRVLLIGDAAVTPRPHAAAGGAKACDDARTLAEVFTKNHDLRGSLQSWETRQLQQGHAYLNKVKKMASRLQHGGSFEPGNPAFAFGLPKVDEPSVVTNS fold2_WT_idx001315 test +nadph Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MLDDRARMEAAKKEKVEQILAEFQLQEEDLKKVMRRMQKEMDRGLRLETHEEASVKMLPTYQRSTPEGSEVGDFLSLDLGGTNFRVMLVKVGEGEEGQWSVKTKHQMYSIPEDAMTGTAEMLFDYISECISDFLDKHQMKHKKLPLGFTFSFPVRHEDIDKGILLNWTKGFKASGAEGNNVVGLLRDAIKRRGDFEMDVVAMVNDTVATMISCYYEDHQCEVGMIVGTGCNACYMEEMQNVELVEGDEGRMCVNTEWGAFGDSGELDEFLLEYDRLVDESSANPGQQLYEKLIGGKYMGELVRLVLLRLVDENLLFHGEASEQLRTRGAFETRFVSQVESDTGDRKQIYNILSTLGLRPSTTDCDIVRRACESVSTRAAHMCSAGLAGVINRMRESRSEDVMRITVGVDGSVYKLHPSFKERFHASVRRLTPSCEITFIESEEGSGRGAALVSAVACKKACMLGQ fold2_MD_idx001325 test +nadph Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O MASYPCHQHASAFDQAARSRGHSNRRTALRPRRQQEATEVRLEQKMPTLLRVYIDGPHGMGKTTTTQLLVALGSRDDIVYVPEPMTYWQVLGASETIANIYTTQHRLDQGEISAGDAAVVMTSADITMGMPYAVTDAVLAPHIGGEAGSSHAPPPALTLIFDRHPIAALLCYPAARYLMGSMTPQAVLAFVALIPPTLPGTNIVLGALPEDRHIDRLAKRQRPGERLDLAMLAAIRRVYGLLANTVRYLQGGGSWREDWGQLSGTAVPPQGAEPQSNAGPRPHIGDTLFTLFRAPELLAPNGDLYNVFAWALDVLAKRLRPMHVFILDYDQSPAGCRDALLQLTSGMVQTHVTTPGSIPTICDLARTFAREMGEAN fold2_MD_idx001341 test +nadph Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O MAGFPGKEAGPPGGWRKCQEDESPENERHENFYAEIDDFAPSVLTPTGSDSGAGEEDDDGLYQVPTHWPPLMAPTGLSGERVPCRTQAAVTSNTGNSPGSRHTSCPFTLPRGAQPPAPAHQKPTAPTPKPRSRECGPSKTPDPFSWFRKTSCTEGGADSTSRSFMYQKGFEEGLAGLGLDDKSDCESEDESNFRRPSSHSALKQKNGGKGKPSGLFEHLAAHGREFSKLSKHAAQLKRLSGSVMNVLNLDDAQDTRQAKAQRKESMRVPIVTHLTNHVPVIKPACSLFLEGAPAVGKTTMLNHLKAVFGDLTIVVPEPMRYWTHVYENAIKAMHKNVTRARHGREDTSAEVLACQMKFTTPFRVLASRKRSLLVTESGARSVAPLDCWILHDRHLLSASVVFPLMLLRSQLLSYSDFIQVLATFTADPGDTIVWMKLNVEENMRRLKKRGRKHESGLDAGYLKSVNDAYHAVYCAWLLTQYFAPEDIVKVCAGLTTITTVCHQSHTPIIRSGVAEKLYKNSIFSVLKEVIQPFRADAVLLEVCLAFTRTLAYLQFVLVDLSEFQDDLPGCWTEIYMQALKNPAIRSQFFDWAGLSKVISDFERGNRD fold2_MD_idx001344 test +nadph Nc1ccccc1C(=O)C[C@H](N)C(=O)O MTATDNARQVTIIGAGLAGTLVARLLARNGWQVNLFERRPDPRIETGARGRSINLALAERGAHALRLAGLEREVLAEAVMMRGRMVHVPGTPPNLQPYGRDDSEVIWSINRDRLNRILLDGAEAAGASIHFNLGLDSVDFARQRLTLSNVSGERLEKRFHLLIGADGCNSAVRQAMASVVDLGEHLETQPHGYKELQITPEASAQFNLEPNALHIWPHGDYMCIALPNLDRSFTVTLFLHHQSPAAQPASPCFAQLVDGHAARRFFQRQFPDLSPMLDSLEQDFEHHPTGKLATLRLTTWHVGGQAVLLGDAAHPMVPFHGQGMNCALEDAVALAEHLQSAADNASALAAFTAQRQPDALAIQAMALENYVEMSSKVASPTYLLERELGQIMAQRQPTRFIPRYSMVTFSRLPYAQAMARGQIQEQLLKFAVANHSDLTSINLDAVEHEVTRCLPPLSHLC fold2_WT_idx001345 test +nadph N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1 MAGFPGKEAGPPGGWRKCQEDESPENERHENFYAEIDDFAPSVLTPTGSDSGAGEEDDDGLYQVPTHWPPLMAPTGLSGERVPCRTQAAVTSNTGNSPGSRHTSCPFTLPRGAQPPAPAHQKPTAPTPKPRSRECGPSKTPDPFSWFRKTSCTEGGADSTSRSFMYQKGFEEGLAGLGLDDKSDCESEDESNFRRPSSHSALKQKNGGKGKPSGLFEHLAAHGREFSKLSKHAAQLKRLSGSVMNVLNLDDAQDTRQAKAQRKESMRVPIVTHLTNHVPVIKPACSLFLEGAPGVGKSTMLNHLKAVFGDLTIVVPEPMRYWTHVYENAIKAMHKNVTRARHGREDTSAEVLACQMKFTTPFRVLASRKRSLLVTESGARSVAPLDCWILHDRHLLSASVVFPLMLLRSQLLSYSDFIQVLATFTADPGDTIVWMKLNVEENMRRLKKRGRKHESGLDAGYLKSVNDAYHAVYCAWLLTQYFAPEDIVKVCAGLTTITTVCHQSHTPIIRSGVAEKLYKNSIFSVLKEVIQPFRADAVLLEVCLAFTRTLAYLQFVLVDLSEFQDDLPGCWTEIYMQALKNPAIRSQFFDWAGLSKVISDFERGNRD fold2_MD_idx001348 test +p-nitrobenzaldehyde N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MGTSLSPNDPWPLNPLSIQQTTLLLLLSVLATVHVGQRLLRQRRRQLRSAPPGPFAWPLIGNAAAVGQAAHLSFARLARRYGDVFQIRLGSCPIVVLNGERAIHQALVQQGSAFADRPAFASFRVVSGGRSMAFGHYSEHWKVQRRAAHSMMRNFFTRQPRSRQVLEGHVLSEARELVALLVRGSADGAFLDPRPLTVVAVANVMSAVCFGCRYSHDDPEFRELLSHNEEFGRTVGAGSLVDVMPWLQYFPNPVRTVFREFEQLNRNFSNFILDKFLRHCESLRPGAAPRDMMDAFILSAEKKAAGDSHGGGARLDLENVPATITDIFGASQDTLSTALQWLLLLFTRYPDVQTRVQAELDQVVGRDRLPCMGDQPNLPYVLAFLYEAMRFSSFVPVTIPHATTANTSVLGYHIPKDTVVFVNQWSVNHDPLKWPNPENFDPARFLDKDGLINKDLTSRVMIFSVGKRRCIGEELSKMQLFLFISILAHQCDFRANPNEPAKMNFSYGLTIKPKSFKVNVTLRESMELLDSAVQNLQAKETCQ fold2_WT_idx001361 test +d-xylose CC1(C)[C@H](C(=O)O[C@H](C#N)c2cccc(Oc3ccccc3)c2)[C@@H]1C=C(Br)Br MDLVMLLVLTLTCLILLSIWRQSSGRGKLPPGPIPLPIIGNIFQLNVKNITQSLTSFSKVYGPVFTLYFGTKPTVILHGYEAVKEALIDHGEEFAERGSFPVAEKINKDLGIVFSHGNRWKEIRRFTLTTLRNLGMGKRNIEDRVQEEARCLVEELRKTNGSPCDPTFILGCAPCNVICSIIFQNRFDYKDQDFLNLMEKLNENMKILSSPWTQFCSFFPVLIDYCPGSHTTLAKNVYHIRNYLLKKIKEHQESLDVTNPRDFIDYYLIKWKQENHNPHSEFTLENLSITVTDLFGAGTETTSTTLRYALLLLLKCPEVTAKVQEEIDRVVGKHRSPCMQDRSRMPYTDAHDHEVQRFIDLIPTNLPHAVTCDIKFRNYLIPKGTTIITSLSSVLHDSKEFPDPEIFDPGHFLDGNGKFKKSDYFMPFSAGKRMCAGEGLARMELFLFLTTILQNFKLKSVLHPKDIDTTPVFNGFASLPPFYELCFIPL fold2_WT_idx001365 test +nadph Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MAALRQPQVAELLAEARRAFREEFGAEPELAVSAPGRVNLIGEHTDYNQGLVLPMALELMTVLVGSPCKDGLVSLLTTSEGADEPQRLQFPLPTAQRSLEPGTPRWANYVKGVIQYYPAAPLPGFSAVVVSSVPLGGGLSSSASLEVATYTFLQQLCPDSGTIAARAQVCQQAEHSFAGMPCGIMDQFISLMGQKGHALLIDCRSLETSLVPLSDPKLAVLITNSNVRHSLASSEYPVRRRQCEEVARALGKESLREVQLEELEAARDLVSKEGFRRARHVVGEIRRTAQAAAALRRGDYRAFGRLMVESHRSLRDDYEVSCPELDQLVEAALAVPGVYGSRMTGGGFGGCTVTLLEASAAPHAMRHIQEHYGGTATFYLSQAADGAKVLCL fold2_MD_idx001376 test +glyceraldehyde 3-phosphate C=C(C)[C@@H]1CCC2=CCC[C@@H](C)[C@]2(C)C1 MQFFSLVSIFLFLSFLFLLRKWKNSNSQSKKLPPGPWKLPLLGSMLHMVGGLPHHVLRDLAKKYGPLMHLQLGEVSAVVVTSPDMAKEVLKTHDIAFASRPKLLAPEIVCYNRSDIAFCPYGDYWRQMRKICVLEVLSAKNVRSFSSIRRDEVLRLVNFVRSSTSEPVNFTERLFLFTSSMTCRSAFGKVFKEQETFIQLIKEVIGLAGGFDVADIFPSLKFLHVLTGMEGKIMKAHHKVDAIVEDVINEHKKNLAMGKTNGALGGEDLIDVLLRLMNDGGLQFPITNDNIKAIIFDMFAAGTETSSSTLVWAMVQMMRNPTILAKAQAEVREAFKGKETFDENDVEELKYLKLVIKETLRLHPPVPLLVPRECREETEINGYTIPVKTKVMVNVWALGRDPKYWDDADNFKPERFEQCSVDFIGNNFEYLPFGGGRRICPGISFGLANVYLPLAQLLYHFDWKLPTGMEPKDLDLTELVGVTAARKSDLMLVATPYQPSRE fold2_WT_idx001390 test +phenylglyoxal Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLANPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV fold2_MD_idx001399 test +phenylglyoxal CC(=O)[O-] MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSAKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV fold2_MD_idx001401 test +glucuronate CC(=O)[O-] MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCALGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV fold2_MD_idx001402 test +glucuronate N[C@@H](Cc1ccc(O)cc1)C(=O)O MATMEVEAAAATVLAAPLLSSSAILKLLLFVVTLSYLARALRRPRKSTTKCSSTTCASPPAGVGNPPLPPGPVPWPVVGNLPEMLLNKPAFRWIHQMMREMGTDIACVKLGGVHVVSITCPEIAREVLRKQDANFISRPLTFASETFSGGYRNAVLSPYGDQWKKMRRVLTSEIICPSRHAWLHDKRTDEADNLTRYVYNLATKAATGDVAVDVRHVARHYCGNVIRRLMFNRRYFGEPQADGGPGPMEVLHMDAVFTSLGLLYAFCVSDYLPWLRGLDLDGHEKIVKEANVAVNRLHDTVIDDRWRQWKSGERQEMEDFLDVLITLKDAQGNPLLTIEEVKAQSQDITFAAVDNPSNAVEWALAEMVNNPEVMAKAMEELDRVVGRERLVQESDIPKLNYVKACIREAFRLHPVAPFNVPHVALADTTIAGYRVPKGSHVILSRTGLGRNPRVWDEPLRFYPDRHLATAASDVALTENDLRFISFSTGRRGCIAASLGTAMSVMLFGRLLQGFTWSKPAGVEAVDLSESKSDTFMATPLVLHAEPRLPAHLYPSISI fold2_WT_idx001403 test +d-glucuronate c1ccc(COc2ccc3cccnc3c2)cc1 MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSIIFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQMEYLDMVVNETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFSKKNKDNIDPYIYTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLGGLLQPEKPVVLKVESRDGTVSGA fold2_WT_idx001408 test +d-xylose Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFQGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV fold2_MD_idx001409 test +2-chlorobenzaldehyde Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MKVLVINAGSSTLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV fold2_MD_idx001417 test +4-bromobenzaldehyde CC(=O)[O-] MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGAGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV fold2_MD_idx001422 test +d-glucose N[C@@H](Cc1ccc(O)cc1)C(=O)O MPTPSAPSPQPKGFRRAVSEQDAKQAEAVTSPRFIGRRQSLIEDARKEREAAAAAAAAAVASSEPGNPLEAVVFEERDGNAVLNLLFSLRGTKPSSLSRAVKVFETFEAKIHHLETRPAQRPLAGSPHLEYFVRFEVPSGDLAALLSSVRRVSDDVRSAREDKVPWFPRKVSELDKCHHLVTKFDPDLDLDHPGFSDQVYRQRRKLIAEIAFQYKHGEPIPHVEYTAEEIATWKEVYVTLKGLYATHACREHLEGFQLLERYCGYREDSIPQLEDVSRFLKERTGFQLRPVAGLLSARDFLASLAFRVFQCTQYIRHASSPMHSPEPDCCHELLGHVPMLADRTFAQFSQDIGLASLGASDEEIEKLSTVYWFTVEFGLCKQNGELKAYGAGLLSSYGELLHSLSEEPEVRAFDPDTAAVQPYQDQTYQPVYFVSESFNDAKDKLRNYASRIQRPFSVKFDPYTLAIDVLDSPHTIQRSLEGVQDELHTLAHALSAIS fold2_WT_idx001425 test +d-glucuronate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGAGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV fold2_MD_idx001429 test +glyceraldehyde CNC[C@H](O)c1ccc(O)c(O)c1 MLLAALYCLLWSFRTSAGHFPRACASSKSLTEKECCPPWAGDGSPCGRLSGRGSCQDVILSTAPLGPQFPFTGVDDRESWPSIFYNRTCQCFSNFMGFNCGSCKFGFRGPRCTERRLLVRRNIFDLSVPEKNKFLAYLTLAKHTTSPDYVIPTGTYGQMNHGTTPLFNDVSVYDLFVWMHYYVSRDTLLGDSEVWRDIDFAHEAPGFLPWHRLFLLLWEQEIQKLTGDENFTIPYWDWRDAENCDVCTDEYMGGRNPANPNLLSPASFFSSWQIVCSRLEEYNSRQALCNGTSEGPLLRNPGNHDKARTPRLPSSADVEFCLSLTQYESGSMDKAANFSFRNTLEGFADPVTGIADASQSSMHNALHIYMNGTMSQVPGSANDPIFLLHHAFVDSIFEQWLRKYHPLQDVYPEANAPIGHNRESYMVPFIPLYRNGDFFISSKDXGYDYSYLQDSEPDIFQDYIKPYLEQAQRIWPWLIGAAVVGSVLTAVLGGLTSLLCRRKRNQLPEEKQPLLMEKEDYHNLMYQSHL fold2_WT_idx001436 test +9-cis-retinal Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTALEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV fold2_MD_idx001437 test +5alpha-androstane-3alpha-ol-17-one Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTLCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV fold2_MD_idx001451 test +5alpha-androstane-3alpha-ol-17-one [Mg+2] MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTLCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV fold2_MD_idx001452 test +5alpha-androstane-3alpha-ol-17-one Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHKVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV fold2_MD_idx001455 test +5alpha-androstane-3alpha-ol-17-one CC(=O)OP(=O)(O)O MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHKVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV fold2_MD_idx001456 test +5alpha-androstane-3alpha-ol-17-one Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTKCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV fold2_MD_idx001459 test +nad+ Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVKKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV fold2_MD_idx001462 test +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MKSTKILILGAGPAGFSAAKAALGKCDDITMINSEKYLPYYRPRLNEIIAKNKSIDDILIKKNDWYEKNNIKVITSEFATSIDPNNKLVTLKSGEKIKYEKLIIASGSIANKIKVPHADEIFSLYSYDDALKIKDECKNKGKAFIIGGGILGIELAQAIIDSGTPASIGIILEYPLERQLDRDGGLFLKDKLDRLGIKIYTNSNFEEMGDLIRSSCVITAVGVKPNLDFIKDTEIASKRGILVNDHMETSIKDIYACGDVAEFYGKNPGLINIANKQGEVAGLNACGEDASYSEIIPSPILKVSGISIISCGDIENNKPSKVFRSTQEDKYIVCMLKENKIDAAAVIGDVSLGTKLKKAIDSSKSFDNISSLDAILNNL fold2_WT_idx001465 test +nadph Cl.N=C(N)N MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHAVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV fold2_MD_idx001468 test +p-nitrobenzaldehyde N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAATTTTMMGMATTFVPKPQAPPMMAALPSNTGRSLFGLKTGSRGGRMTMAAYKVTLVTPTGNVEFQCPDDVYILDAAEEEGIDLPYSCRAGSCSSCAGKLKTGSLNQDDQSFLDDDQIDEGWVLTCAAYPVSDVTIETHKEEELTA fold2_WT_idx001473 test +indomethacin CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS MTKKIKCALIGPGNIGTDLLAKLQRSPVLEPIWMVGIDPESDGLKRAREMGIKTTADGVDGLIPHMQADGVQIVFDATSAYVHADNSRKVNALGALMIDLTPAAIGPFCVPTVNLKEHVGKGEMNVNMVTCGGQATIPMVAAVSRVQPVAYGEIVATVSSKSAGPGTRKNIDEFTRTTAGAVEKVGGAKKGKAIIILNPAEPPLIMRDTVHCLLESEPDQAKITESIHAMIKEVQKYVPGYKLVNGPVFDGLRVSVYLEVEGLGDYLPKYAGNLDIMTAAAARTAEMFAEEILAGQLTLQPVHA fold2_WT_idx001479 test +5alpha-androstane-3alpha-ol-17-one N=c1ccn([C@H]2CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(O)n1 MSLSNKLTLDKLDVKGKRVVMRVDFNVPMKNNQITNNQRIKAAVPSIKFCLDNGAKSVVLMSHLGRPDGVPMPDKYSLEPVAVELKSLLGKDVLFLKDCVGPEVEKACANPAAGSVILLENLRFHVEEEGKGKDASGNKVKAEPAKIEAFRASLSKLGDVYVNDAFGTAHRAHSSMVGVNLPQKAGGFLMKKELNYFAKALESPERPFLAILGGAKVADKIQLINNMLDKVNEMIIGGGMAFTFLKVLNNMEIGTSLFDEEGAKIVKDLMSKAEKNGVKITLPVDFVTADKFDENAKTGQATVASGIPAGWMGLDCGPESSKKYAEAVTRAKQIVWDGPVGVFEWEAFARGTKALMDEVVKATSRGCITIIGGGDTATCCAKWNTEDKVSHVSTGGGASLELLEGKVLPGVDALSNI fold2_MD_idx001480 test +nadp+ N[C@@H](CC(=O)O)C(=O)O MPMDFQPTSSHSNWVVQKFGGTSVGKFPVQIVDDIVKHYSKPDGPNNNVAVVCSARSSYTKAEGTTSRLLKCCDLASQESEFQDIIEVIRQDHIDNADRFILNPALQAKLVDDTNKELELVKKYLNASKVLGEVSSRTVDLVMSCGEKLSCLFMTALCNDRGCKAKYVDLSHIVPSDFSASALDNSFYTFLVQALKEKLAPFVSAKERIVPVFTGFFGLVPTGLLNGVGRGYTDLCAALIAVAVNADELQVWKEVDGIFTADPRKVPEARLLDSVTPEAASELTYYGSEVIHPFTMEQVIRAKIPIRIKNVQNPLGNGTIIYPDNVAKKGESTPPHPPENLSSSFYEKRKRGATAITTKNDIFVINIHSNKKTLSHGFLAQIFTILDKYKLVVDLISTSEVHVSMALPIPDADSLKSLRQAEEKLRILGSVDITKKLSIVSLVGKHMKQYIGIAGTMFTTLAEEGINIEMISQGANEINISCVINESDSIKALQCIHAKLLSERTNTSNQFEHAIDERLEQLKRLGI fold2_MD_idx001487 test +nadp+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MRVGLVGWRGMVGSVLMQRMVEERDFDLIEPVFFSTSQIGVPAPNFGKDAGMLHDAFDIESLKQLDAVITCQGGSYTEKVYPALRQAGWKGYWIDAASTLRMDKEAIITLDPVNLKQILHGIHHGTKTFVGGNCTVSLMLMALGGLYERGLVEWMSAMTYQAASGAGAQNMRELISQMGVINDAVSSELANPASSILDIDKKVAETMRSGSFPTDNFGVPLAGSLIPWIDVKRDNGQSKEEWKAGVEANKILGLQDSPVPIDGTCVRIGAMRCHSQALTIKLKQNIPLDEIEEMIATHNDWVKVIPNERDITARELTPAKVTGTLSVPVGRLRKMAMGDDFLNAFTVGDQLLWGAAEPLRRTLRIILAEK fold2_WT_idx001491 test +nadp+ N[C@@H](CC=O)C(=O)O MKNVGFIGWRGMVGSVLMQRMVEERDFDAIRPVFFSTSQLGQAAPSFGGTTGTLQDAFDLEALKALDIIVTCQGGDYTNEIYPKLRESGWQGYWIDAASSLRMKDDAIIILDPVNQDVITDGLNNGIRTFVGGNCTVSLMLMSLGGLFANDLVDWVSVATYQAASGGGARHMRELLTQMGHLYGHVADELATPSSAILDIERKVTTLTRSGELPVDNFGVPLAGSLIPWIDKQLDNGQSREEWKGQAETNKILNTSSVIPVDGLCVRVGALRCHSQAFTIKLKKDVSIPTVEELLAAHNPWAKVVPNDREITMRELTPAAVTGTLTTPVGRLRKLNMGPEFLSAFTVGDQLLWGAAEPLRRMLRQLA fold2_WT_idx001494 test +5beta-pregnane-3,20-dione [H+] MVRVAINGFGRIGRLVMRIALSRPNVEVVALNDPFITNDYAAYMFKYDSTHGRYAGEVSHDDKHIIVDGKKIATYQERDPANLPWGSSNVDIAIDSTGVFKELDTAQKHIDAGAKKVVITAPSSTAPMFVMGVNEEKYTSDLKIVSNASCTTNCLAPLAKVINDAFGIEEGLMTTVHSLTATQKTVDGPSHKDWRGGRTASGNIIPSSTGAAKAVGKVLPELQGKLTGMAFRVPTVDVSVVDLTVKLNKETTYDEIKKVVKAAAEGKLKGVLGYTEDAVVSSDFLGDSHSSIFDASAGIQLSPKFVKLVSWYDNEYGYSTRVVDLVEHVAKA fold2_WT_idx001503 test +nadh Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSEIVVSKFGGTSVADFDAMNRSADIVLSDANVRLVVLSASAGITNLLVALAEGLEPGERFEKLDAIRNIQFAILERLRYPNVIREEIERLLENITVLAEAAALATSPALTDELASHGCLMSTLLFVEILRERDVQAQWFDVRKVMRTNDRFGRAEPDIAALAELAALQLLPRLNEGLVITQGFIGSENKGRTTTLGRGGSDYTAALLAEALHASRVDIWTDVPGIYTTDPRVVSAAKRIDEIAFAEAAEMATFGAKVLHPATLLPAVRSDIPVFVGSSKDPRAGGTLVCNKTENPPLFRALALRRNQTLLTLHSLNMLHSRGFLAEVFGILARHNISVDLITTSEVSVALTLDTTGSTSTGDTLLTQSLLMELSALCRVEVEEGLALVALIGNDLSKACGVGKEVFGVLEPFNIRMICYGASSHNLCFLVPGEDAEQVVQKLHSNLFE fold2_MD_idx001511 test +nadh O=C(OP(=O)(O)O)[C@H](O)COP(=O)(O)O MGKIKIGINGFGRIGRLVARVALQSEDVELVAVNDPFITTDYMTYMFKYDTVHGQWKHSDIKIKDSKTLLLGEKPVTVFGIRNPDEIPWAEAGAEYVVESTGVFTDKEKAAAHLKGGAKKVVISAPSKDAPMFVCGVNEDKYTSDIDIVSNASCTTNCLAPLAKVIHDNFGIIEGLMTTVHAITATQKTVDGPSSKDWRGGRAASFNIIPSSTGAAKAVGKVLPDLNGKLTGMSFRVPTVDVSVVDLTVRIEKAASYDAIKSAIKSASEGKLKGIIGYVEEDLVSTDFVGDSRSSIFDAKAGIALNDNFVKLVAWYDNEWGYSNRVIDLIRHMAKTQ fold2_WT_idx001512 test +nadp+ O=C([O-])C[C@H](O)C(=O)[O-] MSEIVVSKFGGTSVADFDAMNRSADIVLSDANVRLVVLSASAGITNLLVALAEGLEPGERFEKLDAIRNIQFAILERLRYPNVIREEIERLLENITVLAEAAALATSPALTDELVSHGGLMSTLLFVEILRERDVQAQWFDVRKVMRTNDRFGRAEPDIAALAELAALQLLPRLNEGLVITQGFIGSENKGRTTTLGRGGSDYTAALLAEALHASRVDIWTDVPGIYTTDPRVVSAAKRIDEIAFAEAAEMATFGAKVLHPATLLPAVRSDIPVFVGSSKDPRAGGTLVCNKTENPPLFRALALRRNQTLLTLHSLNMLHSRGFLAEVFGILARHNISVDLITTSEVSVALTLDTTGSTSTGDTLLTQSLLMELSALCRVEVEEGLALVALIGNDLSKACGVGKEVFGVLEPFNIRMICYGASSHNLCFLVPGEDAEQVVQKLHSNLFE fold2_MD_idx001516 test +nad+ O=CCCC(=O)C(=O)[O-] MSENNGKQFINGQRVAANAPTIESINATDYQPTGYLFSQATLDEVDQAAQAAYQAFLKYQHTTQQQRADFLDEIAIQIENLGSKLQEVAAQETGLPLVRLQGETGRVTGQLRLFAELLRRGDFYGARIDTALPERKPLPRVDLRQYKIGVGPVAVFGASNFPLAFSTAGGDTVAALAAGCSVVFKAHSGHMATAELVAQAIEKAILNSGIPSGTFNMIFGSRVGANLVEHPLIQAAGFTGSLEGGMALFNLAQNRPQPIPFFAEMSSVNPVIVMPEALNARGEKVAQDTVASFNMGCGQFCTKPGLIIGIKSPAFDQFVTALIDTTRTAVPQIMLNQGTLKSYQQGIDALLNEQGFKCIASGQAPELISQAQPHLFQADQSVLLSGNPKLQHEVFGPMSIVIAVDDEATLLNGLEKLAGQLTATIIADESDLPQAKELLNLLTRKAGRVLFNGFPTGVEVSDAMVHGGPFPATSDSRGTSVGTGAIERFLRPVCYQNTSQVLLPDVLKDGNPLHITRLVNGVLTQN fold2_WT_idx001526 test +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MQLTGHLLIGQSAIAGQNGTLHAIAAATGEPLDPAFGGASLHDLDTACALADDAFDTYRDTSLEARAAFLDAIGRHIMALGDELIERCVIETGLPRARIEGERGRTVGQLALFASLVRDGGFLDARIDPARPERKPLPRVDLRLRNIAVGPVAVFGASNFPLAFSVAGGDTASALAAGCPVIVKAHSAHPGTSALVGRAIQQAARECGMPAGVFSLLFDASREIGQALVADPRIKAVGFTGSRRGGVALMHIAAARPEPIPVYAEMSSINPVLLLPAALDARHDAIAPQFVASLTLGAGQFCTNPGLVLAVDGPALRAFEEAAAAAVRAAPAQTMLTPHIHASYEQGVAALRDHAAVELLAQGAEGNRLQARAALLATSAEAFITHPELRDEVFGPASLIVRCPDADTLHRVLKSLEGQLTIAAHLADGDAPLFAALRPLLERKAGRILVNGFGTGVEVGHAMVHGGPFPATSDTRTTSVGARAIERFLRPVSYQDLPDALLPEAIRSGNPLNVPQRIDGVPAPREANHV fold2_WT_idx001531 test +nad+ Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MTAIAPVITIDGPSGAGKGTLCKAMAEALQWHLLDSGAIYRVLALAALHHHVDVASEDALVPLASHLDVRFVSTNGNLEVILEGEDVSGEIRTQEVANAASQVAAFPRVREALLRRQRAFRELPGLIADGRAMGTVVFPDAPVKIFLDASSEERAHRRMLQLQEKGFSVNFERLLAEIKERDDRDRNRAVAPLVPAADALVLDSTTLSIEQVIEKALQYARQKLALA fold2_MD_idx001541 test +nad+ CC(C)=CCC/C(C)=C/C=O MLRAAARFGPRLGRRLLSAAATQAVPAPNQQPEVFCNQIFINNEWHDAVSRKTFPTVNPSTGEVICQVAEGDKEDVDKAVKAARAAFQLGSPWRRMDASHRGRLLNRLADLIERDRTYLAALETLDNGKPYVISYLVDLDMVLKCLRYYAGWADKYHGKTIPIDGDFFSYTRHEPVGVCGQIIPWNFPLLMQAWKLGPALATGNVVVMKVAEQTPLTALYVANLIKEAGFPPGVVNIVPGFGPTAGAAIASHEDVDKVAFTGSTEIGRVIQVAAGSSNLKRVTLELGGKSPNIIMSDADMDWAVEQAHFALFFNQGQCCCAGSRTFVQEDIYDEFVERSVARAKSRVVGNPFDSKTEQGPQVDETQFKKILGYINTGKQEGAKLLCGGGIAADRGYFIQPTVFGDVQDGMTIAKEEIFGPVMQILKFKTIEEVVGRANNSTYGLAAAVFTKDLDKANYLSQALQAGTVWVNCYDVFGAQSPFGGYKMSGSGRELGEYGLQAYTEVKTVTVKVPQKNS fold2_WT_idx001542 test +5alpha-androstane-3alpha,17beta-diol Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O MEEKLKKTKIIFVVGGPGSGKGTQCEKIVQKYGYTHLSTGDLLRSEVSSGSARGKKLSEIMEKGQLVPLETVLDMLRDAMVAKVNTSKGFLIDGYPREVQQGEEFERRIGQPTLLLYVDAGPETMTQRLLKAGETSGRVDDNEETIKKRLETYYKATEPVIAFYEKRGIVRKVNAEGSVDSVFSQVCTHLDALK fold2_MD_idx001547 test +5alpha-androstane-3alpha-ol-17-one CCC=O MSSPAQPAVPAPLANLKIQHTKIFINNEWHNSLNGKKFPVINPATEEVICHVEEGDKADVDKAVKAARQAFQIGSPWRTMDASERGCLLNKLADLMERDRVLLATMESMNAGKIFTHAYLLDTEVSIKALKYFAGWADKIHGQTIPSDGDVFTYTRREPIGVCGQIIPWNGPLILFIWKIGAALSCGNTVIVKPAEQTPLTALYMASLIKEAGFPPGVVNVVPGYGSTAGAAISSHMDIDKVSFTGSTEVGKLIKEAAGKSNLKRVTLELGGKSPCIVFADADLDSAVEFAHQGVFFHQGQICVAASRLFVEESIYDEFVRRSVERAKKYVLGNPLDSGISQGPQIDKEQHAKILDLIESGKKEGAKLECGGGRWGNKGFFVQPTVFSNVTDEMRIAKEEIFGPVQQIMKFKSIDEVIKRANNTPYGLAAGVFTKDLDRAITVSSALQAGTVWVNCYLTLSVQCPFGGFKMSGNGREMGEQGVYEYTELKTVAMKISQKNS fold2_WT_idx001552 test +nadp+ Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MNLVLMGLPGAGKGTQGERIVEDYGIPHISTGDMFRAAMKEETPLGLEAKSYIDKGELVPDEVTIGIVKERLGKDDCERGFLLDGFPRTVAQAEALEEILEEYGKPIDYVINIEVDKDVLMERLTGRRICSVCGTTYHLVFNPPKTPGICDKDGGELYQRADDNEETVSKRLEVNMKQTQPLLDFYSEKGYLANVNGQRDIQDVYADVKDLLGGLKK fold2_MD_idx001553 test +nadp+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSVITEQNTYLNFINGEWVKSQSGDMVKVENPADVNDIVGYVQNSTAEDVERAVTAANEAKTAWRKLTGAERGQYLYKTADIMEQRLEEIAACATREMGKTLPEAKGETARGIAILRYYAGEGMRKTGDVIPSTDKDALMFTTRVPLGVVGVISPWNFPVAIPIWKMAPALVYGNTVVIKPATETAVTCAKIIACFEEAGLPAGVINLVTGPGSVVGQGLAEHDGVNAVTFTGSNQVGKIIGQAALARGAKYQLEMGGKNPVIVADDADLEAAAEAVITGAFRSTGQKCTATSRVIVQSGIYERFKEKLLQRTKDITIGDSLKEDVWMGPIASKNQLDNCLSYIEKGKQEGASLLIGGEKLENGKYQNGYYVQPAIFDNVTSEMTIAQEEIFGPVIALIKVDSIEEALNIANDVKFGLSASIFTENIGRMLSFIDEIDAGLVRINAESAGVELQAPFGGMKQSSSHSREQGEAAKDFFTAIKTVFVKP fold2_WT_idx001554 test +nadp+ O=P(O)(O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O MTQFNPVDHPHRRYNPLTGQWILVSPHRAKRPWQGAQETPAKQVLPAHDPDCFLCAGNVRVTGDKNPDYTGTYVFTNDFAALMSDTPDAPESHDPLMRCQSARGTSRVICFSPDHSKTLPELSVAALTEIVKTWQEQTAELGKTYPWVQVFENKGAAMGCANPHPHGQIWANSFLPNEAEREDRLQKEYFAEQKSPMLVDYVQRELADGSRTVVETEHWLAVVPYWAAWPFETLLLPKAHVLRITDLTDAQRSDLALALKKLTSRYDNLFQCSFPYSMGWHGAPFNGEENQHWQLHAHFYPPLLRSATVRKFMVGYEMLAETQRDLTAEQAAERLRAVSDIHFRESGV fold2_MD_idx001558 test +shikimate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MPFPVTTQGSQQTQPPQKHYGITSPISLAAPKETDCLLTQKLVETLKPFGVFEEEEELQRRILILGKLNNLVKEWIREISESKNLPQSVIENVGGKIFTFGSYRLGVHTKGADIDALCVAPRHVDRSDFFTSFYDKLKLQEEVKDLRAVEEAFVPVIKLCFDGIEIDILFARLALQTIPEDLDLRDDSLLKNMDIRCIRSLNGCRVTDEILHLVPNIDNFRLTLRAIKLWAKRHNIYSNILGFLGGVSWAMLVARTCQLYPNAIASTLVHKFFLVFSKWEWPNPVLLKQPEECNLNLPVWDPRVNPSDRYHLMPIITPAYPQQNSTYNVSVSTRMVMVEEFKQGLAITDEILLSKAEWSKLFEAPNFFQKYKHYIVLLASAPTEKQRLEWVGLVESKIRILVGSLEKNEFITLAHVNPQSFPAPKENPDKEEFRTMWVIGLVFKKTENSENLSVDLTYDIQSFTDTVYRQAINSKMFEVDMKIAAMHVKRKQLHQLLPSHVLQKKKKHSTEGVKLTPLNDSSLDLSMDSDNSMSVPSPTSAMKTSPLNSSGSSQGRNSPAPAVTAASVTNIQATEVSLPQINSSESSGGTSSESIPQTATQPAISSPPKPTVSRVVSSTRLVNPPPRPSGNAAAKIPNPIVGVKRTSSPHKEESPKKTKTEEDETSEDANCLALSGHDKTETKEQLDTETSTTQSETIQTATSLLASQKTSSTDLSDIPALPANPIPVIKNSIKLRLNR fold2_MD_idx001561 test +nadph N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKLANYVYGQWIEGAGEGAALTDPVTGEALVRVSSDGIDVARALEFARTAGGAALKALTYEERAAKLAAIAELLQAKRAEYFDISLRNSGATEGDASFDVDGAIFTVKSYARAGKALGAGRHLKEGGRVALAKTDVFQGQHFLMPLTGVAVFINAFNFPAWGLWEKAAPALLAGVPVFAKPATPTAWLAQRMVADVVEAGILPPGAISIVCGGARDLLDHVTECDVVSFTGSADTAARMRTHPNVVARSVRINIEADSVNSAILGPDAQPGTPEFDLAVKEIVREMTVKTGQKCTAIRRILAPAGVSRALADAVSGKLAGCKVGNPRSEGVRVGPLVSKAQQAAAFEGLAKLRQECEVVFGGDPDFEPVDADAAVSAFVQPTLLYCDKGLAARHVHDVEVFGPVATMVPYADTRDAVAIARRGHGSLVASVYSGDAAFLGELVPGIADLHGRVMVVDAAVGANHTGHGNVMPTCLHGGPRARRRRRGVGRSARAGDVSPPLRRAGRPRGAGSPVA fold2_WT_idx001582 test +pyruvate O=O MVMKQTKQTNILAGAAVIKVLEAWGVDHLYGIPGGSINSIMDALSAERDRIHYIQVRHEEVGAMAAAADAKLTGKIGVCFGSAGPGGTHLMNGLYDAREDHVPVLALIGQFGTTGMNMDTFQEMNENPIYADVADYNVTAVNAATLPHVIDEAIRRAYAHQGVAVVQIPVDLPWQQIPAEDWYASANSYQTPLLPEPDVQAVTRLTQTLLAAERPLIYYGIGARKAGKELEQLSKTLKIPLMSTYPAKGIVADRYPAYLGSANRVAQKPANEALAQADVVLFVGNNYPFAEVSKAFKNTRYFLQIDIDPAKLGKRHKTDIAVLADAQKTLAAILAQVSERESTPWWQANLANVKNWRAYLASLEDKQEGPLQAYQVLRAVNKIAEPDAIYSIDVGDINLNANRHLKLTPSNRHITSNLFATMGVGIPGAIAAKLNYPERQVFNLAGDGGASMTMQDLATQVQYHLPVINVVFTNCQYGFIKDEQEDTNQNDFIGVEFNDIDFSKIADGVHMQAFRVNKIEQLPDVFEQAKAIAQHEPVLIDAVITGDRPLPAEKLRLDSATSSAADIEAFKQRYEAQDLQPLSTYLKQFGLDDLQHQIGQGGF fold2_WT_idx001592 test +pyruvate O=C([O-])C(=O)[O-] SDPDPLQDFCVADLDGKAVSVNGHTCKPMSEAGDDFLFSSKLTKAGNTSTPNGSAVTELDVAEWPGTNTLGVSMNRVDFAPGGTNPPHIHPRATEIGMVMKGELLVGILGSLDSGNKLYSRVVRAGETFVIPRGLMHFQFNVGKTEAYMVVSFNSQNPGIVFVPLTLFGSDPPIPTPVLTKALRVEAGVVELLKSKFAGGS fold2_WT_idx001593 test +gossylic nitrile 1,1'-diacetate O=C1C=CC(=O)C=C1 MIPGSFDYHRPKSIADAVALLTKLGEDARPLAGGHSLIPIMKTRLATPEHLVDLRDIGDLVGIREEGTDVVIGAMTTQHALIGSDFLAAKLPIIRETSLLIADPQIRYMGTIGGNAANGDPGNDMPALMQCLGAAYELTGPEGARIVAARDYYQGAYFTAIEPGELLTAIRIPVPPTGHGYAYEKLKRKIGDYATAAAAVVLTMSGGKCVTASIGLTNVANTPLWAEEAGKVLVGTALDKPALDKAVALAEAITAPASDGRGPAEYRTKMAGVMLRRAVERAKARAKN fold2_WT_idx001602 test +l-lactate N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 MDQIRLTHLRQLEAESIHIIREVAAEFSNPVMLYAIGKDSSVMLHLARKAFYPGTLPFPLLHVDTGWKFREMYEFRDRTAKAYGCELLVHKNPEGVAMGINPFVHGSAKHTDIMKTEGLKQALNKYGFDAAFGGARRDEEKSRAKERIYSFRDRFHRWDPKNQRPELWHNYNGQINKGESIRVFPLSNWTEQDIWQYIWLENIDIVPLYLAAERPVLERDGMLMMIDDNRIDLQPGEVIKKRMVRFRTLGCWPLTGAVESNAQTLPEIIEEMLVSTTSERQGRVIDRDQAGSMELKKRQGYF fold2_MD_idx001607 test +l-lactate CCCC=O MGTKGKVIKCKAAIAWEAGKPLCIEEVEVAPPKAHEVRIQIIATSLCHTDATVIDSKFEGLAFPVIVGHEAAGIVESIGPGVTNVKPGDKVIPLYAPLCRKCKFCLSPLTNLCGKISNLKSPASDQQLMEDKTSRFTCKGKPVYHFFGTSTFSQYTVVSDINLAKIDDDANLERVCLLGCGFSTGYGAAINNAKVTPGSTCAVFGLGGVGLSAVMGCKAAGASRIIGIDINSEKFVKAKALGATDCLNPRDLHKPIQEVIIELTKGGVDFALDCAGGSETMKAALDCTTAGWGSCTFIGVAAGSKGLTIFPEELIIGRTINGTFFGGWKSVDSIPKLVTDYKNKKFNLDALVTHTLPFDKISEAFDLMNQGKSVRTILIF fold2_WT_idx001607 test +nadh CC(C)[C@@H](N=C(O)[C@H](CS)N=C(O)CCC[C@H](N)C(=O)O)C(=O)O MGSVPVPVANVPRIDVSPLFGDDKEKKLEVARAIDAASRDTGFFYAVNHGVDLPWLSRETNKFHMSITDEEKWQLAIRAYNKEHESQIRAGYYLPIPGKKAVESFCYLNPSFSPDHPRIKEPTPMHEVNVWPDEAKHPGFRAFAEKYYWDVFGLSSAVLRGYALALGRDEDFFTRHSRRDTTLSSVVLIRYPYLDPYPEPAIKTADDGTKLSFEWHEDVSLITVLYQSDVQNLQVKTPQGWQDIQADDTGFLINCGSYMAHITDDYYPAPIHRVKWVNEERQSLPFFVNLGWEDTIQPWDPATAKDGAKDAAKDKPAISYGEYLQGGLRGLINKNGQT fold2_WT_idx001613 test +nadh N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1 MATTHLDVCAVVPAAGFGRRMQTECPKQYLSIGNQTILEHSVHALLAHPRVKRVVIAISPGDSRFAQLPLANHPQITVVDGGDERADSVLAGLKAAGDAQWVLVHDAAAPCLHQDDLARLLALSETSRTGGILAAPVRDTMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGATITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT fold2_MD_idx001614 test +3-acetylpyridine-adenine dinucleotide O=C(O)[C@@H]1CC(O)=NC(O)=N1 MPKLQEMMTIVSQREVASNIFEMVLKGELVEEMDLPGQFLHLAVPNASMLLRRPISISSWDKVAKTCTILYRIGDETSGTYEISKLQSGAKIDVMGPLGNGFPVDEVVSTDKILIVGGGIGVPPLYELAKQLEEKNCQMTILLGFASEKVKILEKEFAELKNVSLKIATDDGSYGTKGHVGMLMEEIDFEVDALYTCGAPAMLKAVAKKYEQLERLYISMESRMACGIGACYACVEHDKEDENHALKVCEDGPVFLGKQLLL fold2_WT_idx001625 test +nadh N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1 MATTHLDVCAVVPAAGFGKRMQTECPKQYLSIGNQTILEHSVHALLAHPRVKRVVIAISPGDSRFAQLPLANHPRITVVDGGEERADSVLAGLKAAGDAQWVLVHDAARPCLHQDDLARLLALSETSRTGGILAAPVRDTMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGATITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT fold2_MD_idx001634 test +nadh N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAETLITKPPLSLSFTSLSSMLPSLSLSTANRHLSVTDTIPLPNSNSNATPPLRIAIIGFGNYGQFLAETLISQGHILFAHSRSDHSSAARRLGVSYFTDLHDLCERHPDVVLLCTSILSIENILKTLPFQRLRRNTLFVDVLSVKEFAKTLLLQYLPEDFDILCTHPMFGPQSVSSNHGWRGLRFVYDKVRIGEERLRVSRCESFLEIFVREGCEMVEMSVTDHDKFAAESQFITHTLGRLLGMLKLISTPINTKGYEALLDLAENICGDSFDLYYGLFVYNNNSLEVLERIDLAFEALRKELFSRLHGVVRKQSFEGEAKKVHVFPNCGENDASLDMMRSEDVVVKYEYNSQVSGSVNDGSRLKIGIVGFGNFGQFLGKTMVKQGHTVLAYSRSDYTDEAAKLGVSYFSDLDDLFEEHPEVIILCTSILSTEKVLESLPFQRLKRSTLFVDVLSVKEFPRNLFLQTLPQDFDILCTHPMFGPESGKNGWNNLAFVFDKVRIGMDDRRKSRCNSFLDIFAREGCRMVEMSCAEHDWHAAGSQFITHTVGRLLEKLSLESTPIDTKGYETLLKLVENTAGDSFDLYYGLFLYNPNAMEQLERFHVAFESLKTQLFGRLHSQHSHELAKSSSPKTTKLLTS fold2_WT_idx001644 test +nadh [Mg+2] MVFPAKRFCLVPSMEGVRWAFSCGTWLPSRAEWLLAVRSIQPEEKERIGQFVFARDAKAAMAGRLMIRKLVAEKLNIPWNHIRLQRTAKGKPVLAKDSSNPYPNFNFNISHEGDYAVLAAEPELQVGIDIMKTSFPGRGSIPEFFHIMKRKFTNKEWETIRSFKDEWTQLDMFYRNWALKESFIKAIGVGLGFELQRLEFDLSPLNLDIGQVYKETRLFLDGEEEKEWAFEESKIDEHHFVAVALRKPDGSRHQDVPSQDDSKPTQRQFTILNFNDLMSSAVPMTPEDPSFWDCFCFTEEIPIRNGTKS fold2_MD_idx001658 test +pyruvate CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MVFPAKRFCLVPSMEGVRWAFSCGTWLPSRAEWLLAVRSIQPEEKEAIGQFVFARDAKAAMAGRLMIRKLVAEKLNIPWNHIRLQRTAKGKPVLAKDSSNPYPNFNFNISHQGDYAVLAAEPELQVGIDIMKTSFPGRGSIPEFFHIMKRKFTNKEWETIRSFKDEWTQLDMFYRNWALKESFIKAIGVGLGFELQRLEFDLSPLNLDIGQVYKETRLFLDGEEEKEWAFEESKIDEHHFVAVALRKPDGSRHQDVPSQDDSKPTQRQFTILNFNDLMSSAVPMTPEDPSFWDCFCFTEEIPIRNGTKS fold2_MD_idx001660 test +l-lactate O=C([O-])CCC(=O)[O-] MTERIRNVALRSKVCPAETASELIKHGDVVGTSGFTGAGYPKEVPKALAQRMEAAHDRGEKYQISLITGAATGPQLDGELAKANGVYFRSPFNTDATMRNRINAGETEYFDNHLGQVAGRAVQGNYGKFNIALVEATAITEDGGIVPTSSVGNSQTFLNLAEKVIIEVNEWQNPMLEGIHDIWDGNVSGVPTRDIVPIVRADQRVGGPVLRVNPDKIAAIVRTNDRDRNAPFAAPDETAKAIAGYLLDFFGHEVKQNRLPPSLLPLQSGVGNVANAVLEGLKEGPFENLVGYSEVIQDGMLAMLDSGRMRIASASSFSLSPEAAEEINNRMDFFRSKIILRQQDVSNSPGIIRRLGCIAMNGMIEADIYGNVNSTRVMGSKMMNGIGGSGDFARSSYLSIFLSPSTAKGGKISAIVPMAAHVDHIMQDAQIFVTEQGLADLRGLSPVQRAREIISKCAHPDYRPMLQDYFDRALKNSFGKHTPHLLTEALSWHQRFIDTGTMLPS fold2_MD_idx001679 test +l-lactate O=C(O)[C@@H]1CC(O)=NC(O)=N1 MHSRPLPTLGRHAARSVLNSPNFFIGNRAYPLKSSVGAKAILYTAGILGGAFAGYYLFNARSAIHEYLLCPILRLATPDAENGHRAGIFCLKWGLAPKLLFDEDDEVLHVNVFGTKMTNPIGCAAGLDKDAEAIDGIMQGGFGYMEIGSVTPLPQPGNPKPRFFRLPQDDAVINRYGFNSSGHDAVYSNLSKRVTSFLKSYFAKDNEIDKLSLYKNKLLAINLGKNKTGDEVKDYLKGVEKFQSHADVLVINVSSPNTPGLRDLQNESKLTDLLSQIVQKRNSLIQNGNVLGAKTHKPPVLVKIAPDLTEPELESIAVAAKKSKVDGIIVSNTTIQRPDSLVTRDEALKSQTGGLSGKPLKPFALKALKTVYKYTKDSELVLVGCGGISSGQDAIEFAKAGATFVQLYTSYAYKGPGLIAHIKDEVTEELKKEGKTWNQIIGEDSK fold2_WT_idx001681 test +pyruvate COS(=O)(=O)[O-].C[n+]1c2ccccc2nc2ccccc21 MAAALLARAGGSLGRALRARDWRRLHTVYQSVELPETHQMLRQTCRDFAEKELVPIAAQLDKEHLFPTSQVKKMGELGLLAMDVPEELSGAGLDYLAYSIALEEISRGCASTGVIMSVNNSLYLGPILKFGSSQQKQQWITPFTNGDKIGCFALSEPGNGSDAGAASTTAREEGDSWVLNGTKAWITNSWEASATVVFASTDRSRQNKGISAFLVPMPTPGLTLGKKEDKLGIRASSTANLIFEDCRIPKENLLGEPGMGFKIAMQTLDMGRIGIASQALGIAQASLDCAVKYAENRHAFGAPLTKLQNIQFKLADMALALESARLLTWRAAMLKDNKKPFTKESAMAKLAASEAATAISHQAIQILGGMGYVTEMPAERYYRDARITEIYEGTSEIQRLVIAGHLLRSYRS fold2_WT_idx001685 test +nad+ Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C MAAALLARAGGSLGRALRARDWRRLHTVYQSVELPETHQMLRQTCRDFAEKELVPIAAQLDKEHLFPTSQVKKMGELGLLAMDVPEELSGAGLDYLAYSIALEEISRGCASTGVIMSVNNSLYLGPILKFGSSQQKQQWITPFTNGDKIGCFALSEPGNGSDAGAASTTAREEGDSWVLNGTKAWITNSWEASATVVFASTDRSRQNKGISAFLVPMPTPGLTLGKKEDKLGIRASSTANLIFEDCRIPKENLLGEPGMGFKIAMQTLDMGRIGIASQALGIAQASLDCAVKYAENRHAFGAPLTKLQNIQFKLADMALALESARLLTWRAAMLKDNKKPFTKESAMAKLAASEAATAISHQAIQILGGMGYVTEMPAERYYRDARITEIYEGTSEIQRLVIAGHLLRSYRS fold2_WT_idx001686 test +phenylpyruvate COS(=O)(=O)[O-].C[n+]1c2ccccc2nc2ccccc21 MAEMATATRLLGWRVASWRLRPPLAGFVSQRAHSLLPVDDAINGLSEEQRQLRQTMAKFLQEHLAPKAQEIDRSNEFKNLREFWKQLGNLGVLGITAPVQYGGSGLGYLEHVLVMEEISRASGAVGLSYGAHSNLCINQLVRNGNEAQKEKYLPKLISGEYIGALAMSEPNAGSDVVSMKLKAEKKGNHYILNGNKFWITNGPDADVLIVYAKTDLAAVPASRGITAFIVEKGMPGFSTSKKLDKLGMRGSNTCELIFEDCKIPAANILGHENKGVYVLMSGLDLERLVLAGGPLGLMQAVLDHTIPYLHVREAFGQKIGHFQLMQGKMADMYTRLMACRQYVYNVAKACDEGHCTAKDCAGVILYSAECATQVALDGIQCFGGNGYINDFPMGRFLRDAKLYEIGAGTSEVRRLVIGRAFNADFH fold2_WT_idx001693 test +pyruvate CC[N+](C)(C)c1cccc(O)c1 MRPPQCLLHTPSLASPLLLLLLWLLGGGVGAEGREDAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPGGTGGNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDALSDTPEALINAGDFHGLQVLVGVVKDEGSYFLVYGAPGFSKDNESLISRAEFLAGVRVGVPQVSDLAAEAVVLHYTDWLHPEDPARLREALSDVVGDHNVVCPVAQLAGRLAAQGARVYAYVFEHRASTLSWPLWMGVPHGYEIEFIFGIPLDPSRNYTAEEKIFAQRLMRYWANFARTGDPNEPRDPKAPQWPPYTAGAQQYVSLDLRPLEVRRGLRAQACAFWNRFLPKLLSATDTLDEAERQWKAEFHRWSSYMVHWKNQFDHYSKQDRCSDL fold2_MD_idx001695 test +3-bromopyruvate [Ca+2] MRIRRQAGTGARASMARAIGVMTTALAVLVGAVGGVAGAEVSTAQDNPYERGPDPTEDSIEAIRGPFSVATERVSSFASGFGGGTIYYPRETDEGTFGAVAVAPGFTASQGSMSWYGERVASQGFIVFTIDTNTRLDAPGQRGRQLLAALDYLVERSDRKVRERLDPNRLAVMGHSMGGGGSLEATVMRPSLKASIPLTPWNLDKTWGQVQVPTFIIGAELDTIAPVSTHAKPFYESLPSSLPKAYMELDGATHFAPNIPNTTIAKYVISWLKRFVDEDTRYSQFLCPNPTDRAIEEYRSTCPY fold2_MD_idx001698 test +nadh O=O MAAMFRRSCRVLRSLSHFGWRSQHTKAVPQCEPGSGFSFELTEQQKEFQATARKFAREEIIPVAAEYDRTGEYPVPLLKRAWELGLMNTHIPESFGGLGLGIIDSCLITEELAYGCTGVQTAIEANTLGQVPLIIGGNYQQQKKYLGRMTEEPLMCAYCVTEPGAGSDVAGIKTKAEKKGDEYIINGQKMWITNGGKANWYFLLARSDPDPKAPASKAFTGFIVEADTPGVQIGRKEINMGQRCSDTRGIVFEDVRVPKENVLTGEGAGFKIAMGTFDKTRPPVAAGAVGLAQRALDEATKYALERKTFGKLLAEHQGISFLLADMAMKVELARLSYQRAAWEIDSGRRNTYYASIAKAYAADIANQLATDAVQVFGGNGFNTEYPVEKLMRDAKIYQIYEGTAQIQRIIIAREHIGRYKN fold2_WT_idx001701 test +pyruvate CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccc(O)cc1 MLRSCAARLRTLGALCLPPVGRRLPGSEPRPELRSFSSEVILKDCSVPNPSWNKDLRLLFDQFMKKCEDGSWKRLPSYKRTPTEWIQDFKTHFLDPKLMKEEQMSQAQLFTRSFDDGLGFEYVMFYNDIEKRMVCLFQGGPYLEGPPGFIHGGAIATMIDATVGMCAMMAGGIVMTANLNINYKRPIPLCSVVMINSQLDKVEGRKFFVSCNVQSVDEKTLYSEATSLFIKLNPAKSLT fold2_MD_idx001707 test +nadh CCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MAAGFGRCCRVLRSISRFHWRSQHTKANRQREPGLGFSFEFTEQQKEFQATARKFAREEIIPVAAEYDKTGEYPVPLIRRAWELGLMNTHIPENCGGLGLGTFDACLISEELAYGCTGVQTAIEGNSLGQMPIIIAGNDQQKKKYLGRMTEEPLMCAYCVTEPGAGSDVAGIKTKAEKKGDEYIINGQKMWITNGGKANWYFLLARSDPDPKAPANKAFTGFIVEADTPGIQIGRKELNMGQRCSDTRGIVFEDVKVPKENVLIGDGAGFKVAMGAFDKTRPVVAAGAVGLAQRALDEATKYALERKTFGKLLVEHQAISFMLAEMAMKVELARMSYQRAAWEVDSGRRNTYYASIAKAFAGDIANQLATDAVQILGGNGFNTEYPVEKLMRDAKIYQIYEGTSQIQRLIVAREHIDKYKN fold2_WT_idx001710 test +nadp+ CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])O)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)Cc1cccc([O-])c1 MTSMTQSLREVIKAMTKARNFERVLGKITLVSAAPGKVICEMKVEEEHTNAIGTLHGGLTATLVNNISTMALLCTERGAPGVSVDMNITYMSPAKLGEDIVITAHVLKQGKTLAFTSVDLTNKATGKLIAQGRHTKHLGN fold2_MD_idx001718 test +nadph N[C@@H](CCC(=O)O)C(=O)O MSKYVDRVIAEVEKKYADEPEFVQTVEEVLSSLGPVVDAHPEYEEVALLERMVIPERVIEFRVPWEDDNGKVHVNTGYRVQFNGAIGPYKGGLRFAPSVNLSIMKFLGFEQAFKDSLTTLPMGGAKGGSDFDPNGKSDREVMRFCQAFMTELYRHIGPDIDVPAGDLGVGAREIGYMYGQYRKIVGGFYNGVLTGKARSFGGSLVRPEATGYGSVYYVEAVMKHENDTLVGKTVALAGFGNVAWGAAKKLAELGAKAVTLSGPDGYIYDPEGITTEEKINYMLEMRASGRNKVQDYADKFGVQFFPGEKPWGQKVDIIMPCATQNDVDLEQAKKIVANNVKYYIEVANMPTTNEALRFLMQQPNMVVAPSKAVNAGGVLVSGFEMSQNSERLSWTAEEVDSKLHQVMTDIHDGSAAAAERYGLGYNLVAGANIVGFQKIADAMMAQGIAW fold2_WT_idx001727 test +(s)-1-phenylethanol CC(C)[C@H](N)C(=O)O MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE fold2_WT_idx001742 test +nad+ CCCCC(=O)C(=O)[O-] MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE fold2_WT_idx001747 test +nad+ O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1 MNLSLSDLHRQVSRLVQQESGDCTGKLRGNVAANKETTFQGLTIASGARESEKVFAQTVLSHVANIVLTQEDTAKLLQSTVKHNLNNYELRSVGNGNSVLVSLRSDQMTLQDAKVLLEAALRQESGARGHVSSHSHSVLHAPGTPVREGLRSHLDPRTPPLPPRERPHTSGHHGAGEARATAPSTVSPYGPEARAELSSRLTTLRNTLAPATNDPRYLQACGGEKLNRFRDIQCCRQTAVRADLNANYIQVGNTRTIACQYPLQSQLESHFRMLAENRTPVLAVLASSSEIANQRFGMPDYFRQSGTYGSITVESKMTQQVGLGDGIMADMYTLTIREAGQKTISVPVVHVGNWPDQTAVSSEVTKALASLVDQTAETKRNMYESKGSSAVADDSKLRPVIHCRAGVGRTAQLIGAMCMNDSRNSQLSVEDMVSQMRVQRNGIMVNKDEQLDVLIKLAEGQGRPLLNS fold2_MD_idx001747 test +ecgonone methyl ester O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1 MNLSLSDLHRQVSRLVQQESGDCTGKLRGNVAANKETTFQGLTIASGARESEKVFAQTVLSHVANIVLTQEDTAKLLQSTVKHNLNNYELRSVGNGNSVLVSLRSDQMTLQDAKVLLEAALRQESGARGHVSSHSHSVLHAPGTPVREGLRSHLDPRTPPLPPRERPHTSGHHGAGEARATAPSTVSPYGPEARAELSSRLTTLRNTLAPATNDPRYLQACGGEKLNRFRDIQCCRQTAVRADLNANYIQVGNTRTIACQYPLQSQLESHFRMLAENRTPVLAVLASSSEIANQRFGMPDYFRQSGTYGSITVESKMTQQVGLGDGIMADMYTLTIREAGQKTISVPVVHVGNWPDQTAVSSEVTKALASLVDQTAETKRNMYESKGSSAVADDSKLRPVIHCRAGVGRTAQLIGAMCMNDSRNSQLSVEDMVSQMRVQRNGIMVQKDEELDVLIKLAEGQGRPLLNS fold2_MD_idx001748 test +20alpha-hydroxy-5alpha-pregnan-3-one N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MTDVTGAPADVLHTLFHSDQGGHEQVVLCQDRASGLKAVIALHSTALGPALGGTRFYPYANEAEAVADALNLARGMSYKNAMAGLEHGGGKAVIIGDPEQIKSEELLLAYGRFVASLGGRYVTACDVGTYVADMDVVARECRWTTGRSPENGGAGDSSVLTSFGVYQGMRAAAQHLWGDPTLRDRTVGIAGVGKVGHHLVEHLLAEGAHVVVTDVRKDVVRSLTERHPSVVAVADTDALIRVENLDIYAPCALGGALNDETVPVLTAKVVCGAANNQLAHPGVEKDLADRGILYAPDYVVNAGGVIQVADELHGFDFDRCKAKAAKIYDTTLAIFARAKEDGIPPAAAADRIAEQRMAEARARR fold2_WT_idx001770 test +nadph CC(O)=N[C@@H]1[C@@H](O)C[C@](Oc2ccc3c(C)cc(=O)oc3c2)(C(=O)O)O[C@H]1C(O)[C@H](O)CO MEEVTTCSFNSPLFRQEDDRGITYRIPALLYIPPTHTFLAFAEKRSTRRDEDALHLVLRRGLRIGQLVQWGPLKPLMEATLPGHRTGNPCPVWEQKSGCVFLFFICVRGHVTERQQIVSGRNAARLCFIYSQDAGCSWSEVRDLTEEVIGSELKHWATFAVGPGHGIQLQSGRLVIPAYTYYIPSWFFCFQLPCKTRPHSLMIYSDDLGVTWHHGRLIRPMVTVECEVAEVTGRAGHPVLYCSARTPNRCRAEALSTDHGEGFQRLALSRQLCEPPHGCQGSVVSFRPLEIPHRCQDSSSKDAPTIQQSSPGSSLRLEEEAGTPSESWLLYSHPTSRKQRVDLGIYLNQTPLEAACWSRPWILHCGPCGYSDLAALEEEGLFGCLFECGTKQECEQIAFRLFTHREILSHLQGDCTSPGRNPSQFKSN fold2_MD_idx001771 test +nadph N[C@H](CC(=O)O)C(=O)O MANIIPKIAIIGEGVIGCTSALQISKAIPNAKITVLHDKPFKKSCSAGPAGLFRIDYEENTEYGRASFAWFSHLYRTTKGSETGVKLVSGHIQSDNLESLKQQQRAYGDIVYNFRFLDDRERLDIFPEPSKHCIHYTAYASEGNKYVPYLKNLLLEQKIEFKQQEVTSLDAVADAGYDVIVNCAGLYGGKLAGDDDTCYPIRGVILEVDAPWHKHFNYRDFTTFTIPKEHSVVVGSTKQDNRWDLEITDEDRNDILKRYIALHPGMREPKIIKEWSALRPGRKHVRIEAQKRTSVGNSKDYMVVHHYGHGSNGFTLGWGTAIEATKLVKTALGL fold2_WT_idx001772 test +20alpha-hydroxy-5beta-pregnan-3-one CC(O)=N[C@@H]1[C@@H](O)C[C@](Oc2ccc3c(C)cc(=O)oc3c2)(C(=O)O)O[C@H]1C(O)[C@H](O)CO MTANPYLRRLPRRRAVSFLLAPALAAATVAGASPAQAIAGAPVPPGGEPLYTEQDLAVNGREGFPNYRIPALTVTPDGDLLASYDGRPTGIDAPGPNSILQRRSTDGGRTWGEQQVVSAGQTTAPIKGFSDPSYLVDRETGTIFNFHVYSQRQGFAGSRPGTDPADPNVLHANVATSTDGGLTWSHRTITADITPDPGWRSRFAASGEGIQLRYGPHAGRLIQQYTIINAAGAFQAVSVYSDDHGRTWRAGEAVGVGMDDNKTVELSDGRVLLNSRDSARSGYRKVAVSTDGGHSYGPVTIDRDLPDPTNNASIIRAFPDAPAGSARAKVLLFSNAASQTSRSQGTIRMSCDDGQTWPVSKVFQPGSMSYSTLTALPDGTYGLLYEPGTGIRYANFNLAWLGGICAPFTIPDVALEPGQQVTVPVAVTNQSGIAVPKPSLQLDASPDWQVQGSVEPLMPGRQAKGQVTITVPAGTTPGRYRVGATLRTSAGNASTTFTVTVGLLDQARMSIADVDSEETAREDGRASNVIDGNPSTFWHTEWSRADAPGYPHRISLDLGGTHTISGLQYTRRQNSANEQVADYEIYTSLNGTTWDGPVASGRFTTSLAPQRAVFPARDARYIRLVALSEQTGHKYAAVAELEVEGQR fold2_MD_idx001774 test +nadp+ CN[C@H](CC(=O)O)C(=O)O MLYALLLLFGGVSTVSSLRVAVVGEGVIGLSTATAILDLAEKRNIPAPEIHIFHHKPFEKILSRHIAGLFRIDSGSEIDRKYGYDTFEKLATLWREYGGLSGVQLVSGHILSDSKTKLDSQRESYGSLVYNYRDLAEPELFGPTSLFDLPRNTTTRGIHYTAYTSEGLRFCPFLKKELMTKGVRFTQRRIGNLEELGAEFDVVVNSAGLLGGVLAGDDAGNMKPIRGVLIRVDAPWQKHFLYRDFSTITIPVIDHVYMGTVKQEGAFGPNNVTSADIQDITSRYVALQPSFKRVHMLSSFVGYRPGRKQVRVEKQIRETNGSKKFTVVHNYGHSGNGFTLGYGSAVHAAHIVLDLPLDAYHGLVPEPLPINATISEWVKYLDD fold2_WT_idx001780 test +nadp+ OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O MSAAKLPKSFVWGYATAAYQIEGSPDKDGREPSIWDTFCKAPGKIADGSSGDVATDSYNRWREDVQLLKSYGVKAYRFSLSWSRIIPKGGRSDPVNGAGIKHYRTLIEELVKEGITPFVTLYHWDLPQALDDRYGGWLNKEEAIQDFTNYAKLCFESFGDLVQNWITFNEPWVISVMGYGNGIFAPGHVSNTEPWIVSHHIILAHAHAVKLYRDEFKEKQGGQIGITLDSHWLIPYDDTDASKEATLRAMEFALGRFANPIYKGEYPPRIKKILGDRLPEFTPEEIELVKGSSDFFGLNTYTTHLVQDGGSDELAGFVKTGHTRADGTQLGTQSDMGWLQTYGPGFRWLLNYLWKAYDKPVYVTENGFPVKGENDLPVEQAVDDTDRQAYYRDYTEALLQAVTEDGADVRGYFGWSLLDNFEWAEGYKVRFGVTHVDYETQKRTPKKSAEFLSRWFKEHIEE fold2_MD_idx001780 test +nadp+ C[C@@H](N)C(=O)O MKRHYEAVVIGGGIIGSAIAYYLAKENKNTALFESGTMGGRTTSAAAGMLGAHAECEERDAFFDFAMHSQRLYKGLGEELYALSGVDIRQHNGGMFKLAFSEEDVLQLRQMDDLDSVSWYSKEEVLEKEPYASGDIFGASFIQDDVHVEPYFVCKAYVKAAKMLGAEIFEHTPVLHVERDGEALFIKTPSGDVWANHVVVASGVWSGMFFKQLGLNNAFLPVKGECLSVWNDDIPLTKTLYHDHCYIVPRKSGRLVVGATMKPGDWSETPDLGGLESVMKKAKTMLPAIQNMKVDRFWAGLRPGTKDGKPYIGRHPEDSRILFAAGHFRNGILLAPATGALISDLIMNKEVNQDWLHAFRIDRKEAVQI fold2_WT_idx001782 test +nadph N[C@@H](Cc1cnc[nH]1)C(=O)O MNVFFMFSLLFLAALGSCADDRNPLAECFQENDYEEFLEIARNGLKATSNPKHVVIVGAGMAGLSAAYVLAGAGHQVTVLEASERPGGRVRTYRNEEAGWYANLGPMRLPEKHRIVREYIRKFDLRLNEFSQENDNAWYFIKNIRKKVGEVKKDPGLLKYPVKPSEAGKSAGQLYEESLGKVVEELKRTNCSYILNKYDTYSTKEYLIKEGDLSPGAVDMIGDLLNEDSGYYVSFIESLKHDDIFAYEKRFDEIVDGMDKLPTAMYRDIQDKVHFNAQVIKIQQNDQKVTVVYETLSKETPSVTADYVIVCTTSRAVRLIKFNPPLLPKKAHALRSVHYRSGTKIFLTCTTKFWEDDGIHGGKSTTDLPSRFIYYPNHNFTNGVGVIIAYGIGDDANFFQALDFKDCADIVFNDLSLIHQLPKKDIQSFCYPSVIQKWSLDKYAMGGITTFTPYQFQHFSDPLTASQGRIYFAGEYTAQAHGWIDSTIKSGLRAARDVNLASENPSGIHLSNDNEL fold2_WT_idx001788 test +nadph O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c21 MAFPAGFGWAAATAAYQVEGGWDADGKGPCVWDTFTHQGGERVFKNQTGDVACGSYTLWEEDLKCIKQLGLTHYRFSLSWSRLLPDGTTGFINQKGIDYYNKIIDDLLKNGVTPIVTLYHFDLPQTLEDQGGWLSEAIIESFDKYAQFCFSTFGDRVKQWITINEANVLSVMSYDLGMFPPGIPHFGTGGYQAAHNLIKAHARSWHSYDSLFRKKQKGMVSLSLFAVWLEPADPNSVSDQEAAKRAITFHLDLFAKPIFIDGDYPEVVKSQIASMSQKQGYPSSRLPEFTEEEKKMIKGTADFFAVQYYTTRLIKYQENKKGELGILQDAEIEFFPDPSWKNVDAIYVVPWGVCKLLKYIKDTYNNPVIYITENGFPQSDPAPLDDTQRWEYFRQTFQELFKAIQLDKVNLQVYCAWSLLDNFEWNQGYSSRFGLFHVDFEDPARPRVPYTSAKEYAKIIRNNGLEAHL fold2_MD_idx001789 test +nadph CCC[C@H](N)C(=O)O MNVFFMFSLLFLAALGSCADDRNPLAECFQENDYEEFLEIARNGLKATSNPKHVVIVGAGMAGLSAAYVLAGAGHQVTVLEASERPGGRVRTYRNEEAGWYANLGPMRLPEKHRIVREYIRKFDLRLNEFSQENDNAWYFIKNIRKKVGEVKKDPGLLKYPVKPSEAGKSAGQLYEESLGKVVEELKRTNCSYILNKYDTYSTKEYLIKEGDLSPGAVDMIGDLLNEDSGYYVSFIESLKHDDIFAYEKRFDEIVDGMDKLPTAMYRDIQDKVHFNAQVIKIQQNDQKVTVVYETLSKETPSVTADYVIVCTTSRAVRLIKFNPPLLPKKAHALRSVHYRSGTKIFLTCTTKFWEDDGIHGGKSTTDLPSRFIYYPNHNFTNGVGVIIAYGIGDDANFFQALDFKDCADIVFNDLSLIHQLPKKDIQSFCYPSVIQKWSLDKYAMGGITTFTPYQFQHFSDPLTASQGRIYFAGEYTAQAHGWIDSTIKSGLRAARDVNLASENPSGIHLSNDNEL fold2_WT_idx001789 test +nadp+ O=C1CC(c2ccc(O)c(O)c2)Oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c21 MAFPAGFGWAAATAAYQVEGGWDADGKGPCVWDTFTHQGGERVFKNQTGDVACGSYTLWEEDLKCIKQLGLTHYRFSLSWSRLLPDGTTGFINQKGIDYYNKIIDDLLKNGVTPIVTLYHFDLPQTLEDQGGWLSEAIIESFDKYAQFCFSTFGDRVKQWITINEANVLSVMSYDLGMFPPGIPHFGTGGYQAAHNLIKAHARSWHSYDSLFRKKQKGMVSLSLFAVWLEPADPNSVSDQEAAKRAITFHLDLFAKPIFIDGDYPEVVKSQIASMSQKQGYPSSRLPEFTEEEKKMIKGTADFFAVNYYTTRLIKYQENKKGELGILQDAEIEFFPDPSWKNVDWIYVVPWGVCKLLKYIKDTYNNPVIYITENGFPQSDPAPLDDTQRWEYFRQTFQELFKAIQLDKVNLQVYCAWSLLDNFEWNQGYSSRFGLFHVDFEDPARPRVPYTSAKEYAKIIRNNGLEAHL fold2_MD_idx001791 test +nad+ N[C@@H](Cc1ccc(O)cc1)C(=O)O DDRRSPLEECFQQNDYEEFLEIAKNGLKKTXNPKHVXV fold2_WT_idx001812 test +3-acetylpyridine-adenine dinucleotide O=[N+]([O-])c1ccccc1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O MATNLFFNAHHSPVGAFASFTLGFPGKSGGLDLELARPPRQNVFIGVESPHEPGLYHILPFAETAGEDESKRYDIENPDPNPQKPNILIPFAKERIEREFRVATDTWKAGDLTLTIYSPVKAVPDPETASEEELKLALVPAVIVEMTIDNTNGTRTRRAFFGFEGTDPYTSMRRIDDTCPQLRGVGQGRILGIASKDEGVRSALHFSMEDILTATLEENWTFGLGKVGALIADVPAGEKKTYQFAVCFYRGGCVTAGMDASYFYTRFFHNIEEVGLYALEQAEVLKEQAFRSNELIEKEWLSDDQKFMMAHAIRSYYGNTQLLEHEGKPIWVVNEGEYRMMNTFDLTVDQLFFELKMNPWTVKNVLDFYVERYSYEDRVRFPGDETEYPGGISFTHDMGVANTFSRPHYSSYELYGISGCFSHMTHEQLVNWVLCAAVYIEQTKDWAWRDRRLTILEQCLESMVRRDHPDPEKRNGVMGLDSTRTMGGAEITTYGSLDVSLGQARNNLYLAGKCWAAYVALEKLFRDVGKEELAALAREQAEKCAATIVSHVTEDGYIPAVMGEGNDSKIIPAIEGLVFPYFTNCHEALREDGRFGDYIRALRQHLQYVLREGICLFPDGGWKISSTSNNSWLSKIYLCQFIARRILGWEWDEQGKRADAAHVAWLTHPTLSIWSWSDQIIAGEISGSKYYPRGVTSILWLEEGE fold2_MD_idx001815 test +oxaloacetate O=[N+]([O-])c1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1 MNIQNPVLKGFNPDPSIVRAGDDYYIATSTFEWFPGVQIHHSKDLVHWHLVAHPLSTTEFLDMKGNPDSGGIWAPDLSYADGKFWLIYTDVKVVDGMWKDCHNYLTTAEDIKGPWSKPILLNGAGFDASLFHDPSGKKYLVNMYWDQRVYHHNFYGIALQEYSVAEEKLIGKPEIIYKGTDIAYTEGPHLYYINDMYYLMTAEGGTTYQHSETIARSKTIHGPYEIQPDYPLLSAWKEVHNPLQKVGHASLVETQNGQWYLAHLTGRPLPAPAGFPSREREQHAFCPLGRETAIQKIEWQDGWPVVVGGQQGSLEVEAPDLPQQEWAPTYEERDDFDKDTLNINFQTLRIPFSEHLGSLTARPGFLRLYGRESLQSKFTQAHIARRWQSFNFDAGTSVEFSPNSFQQMAGLTCYYNTENWSSIHVTWNEEKGRIIDLVTADNGTFSMPLAGAEIPIPDEVKTVHFKVSVRGRIYQYAYSFDGETFHTLPIELPSWKLSDDYVRGGGFFTGAFVGINAIDITGTALPADFDYFTYKELD fold2_MD_idx001821 test +nadph N[C@@H](Cc1ccccc1)C(=O)O MNVFSIFSLVFLAAFGSCADDRRSALEECFREADYEEFLEIARNGLKKTSNPKHVVVVGAGMAGLSAAYVLAGAGHRVTLLEASDRVGGRVNTYRDEKEGWYVNMGPMRLPERHRIVRTYIAKFGLKLNEFFQENENAWYFIRNIRKRVWEVKKDPGVFKYPVKPSEEGKSASQLYRESLKKVIEELKRTNCSYILDKYDTYSTKEYLIKEGNLSRGAVDMIGDLLNEDSSYYLSFIESLKNDDLFSYEKRFDEISDGFDQLPKSMHQAIAEMVHLNAQVIKIQRDAEKVRVAYQTPAKTLSYVTADYVIVCATSRAVRRISFEPPLPPKKAHALRSIHYKSATKIFLTCTRKFWEADGIHGGKSTTDLPSRFIYYPNHNFTSGVGVIVAYVLADDSDFFQALDIKTSADIVINDLSLIHQLPKNEIQALCYPSLIKKWSLDKYTMGALTSFTPYQFQDYIETVAAPVGRIYFAGEYTATVHGWLDSTIKSGLTAARNVNRASQKPSRIHLINDNQL fold2_WT_idx001826 test +nadh OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](OC[C@H]4OC(O)[C@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O MQKHWWHKATVYQIYPKSFMDTNGDGIGDLKGITSKLDYLQKLGVMAIWLSPVYDSPMDDNGYDIANYEAITDIFGNMADMDNLLTQAKMRGIKIIMDLVVNHTSDEHAWFIEAREHPDSSERDYYIWCDQPNDLESIFGGSAWQYDDKSDQYYLHFFSKKQPDLNWENANLRQKIYDMMNFWIDKGIGGFRMDVIDMIGKIPAQHIVSNGPKLHAYLKEMNAASFGQHDLLTVGETAGATPEIAKQYSNPVNHELSMVFQFEHIGLQHKPEAPKWDYVKELNVPALKTIFNKWQTELELGQGWNSLFWNNHDLPRVLSIWGNTGKYREKSAKALAILLHLMRGTPYIYQGEEIGMTNYPFKDLNELDDIESLNYAKEAFTNGKSMETIMDSIRMIGRDNARTPMQWDASQNAGFSTADKTWLPVNPNYKDINVQAALKNSNSIFYTYQQLIQLRKENDWLVDADFELLPTADKVFAYLRKVREERYLIVVNVSDQEEVLEIDVDKQETLISNTNESAALANHKLQPWDAFCIKIN fold2_MD_idx001828 test +nadh COc1ccc(CCN)cc1 KFALFSVLTLLSFHAVFSFTPLHTQHPLDPITKEEFLAVQTIVQNKYPISNNKLAFHYIGVDDPEKDLVLKYETSPTLISIPRKIFVVAIINSQTHEILIDLTIKSIVSDNIHNGYGFPVLSAAEQFLAIDLPLKYPPFIASVNKRGLNISEIVCSSFTMGWFGEEKNSRTVRVDCFMKESTVNIYVRPITGITIVADLDLMKIVEYHDRDTEAVPTAENTEYQVSKQSPPFGPKQHSLTSHQPQGPGFQINGTSVSWANWKFHIGFDVRAGIVISLASIYDLEKHKSRRVLYKGYISELFVPYQDPTEEFYFKTFFDSGEFGFGLSTVSLIPNRDCPPHAQFIDTYIHSADGTPIFLENAICVFEQYGNIMWRHTETGIPNESIEESRTEVDLAIRTVVTVGNYDNVLDWEFKTSGWMKPSIALSGILEIKGTNIKHKDEIKEEIHGKLVSANSIGIYHDHFYIYYLDFDIDGTQNSFEKTSLKTVRIVDGGSKRKSYWTTETQTAKTESDAKITIGLAPAELVVVNPNIKTAVGNEVGYRLIPAIPAHPLLTEDDYPQIRGAFTNYNVWVTPYNRTEKWAGGLYVDHSRGDDTLAVWTKKNREIVNKDIVMWHVVGIHHVPAQEDFPIMPLLSTSFELRPTNFFERNPVLKTLPPRDFTWPGCSN fold2_WT_idx001829 test +nad+ O=O MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL fold2_WT_idx001836 test +l-arabinose N[C@H](CO)C(=O)O MRVVVIGAGVIGLSTALCIHERYHSVLQPLDIKVYADRFTPLTTTDVAAGLWQPYLSDPNNPQEADWSQQTFDYLLSHVHSPNAENLGLFLISGYNLFHEAIPDPSWKDTVLGFRKLTPRELDMFPDYGYGWFHTSLILEGKNYLQWLTERLTERGVKFFQRKVESFEEVAREGADVIVNCTGVWAGALQRDPLLQPGRGQIMKVDAPWMKHFILTHDPERGIYNSPYIIPGTQTVTLGGIFQLGNWSELNNIQDHNTIWEGCCRLEPTLKNARIIGERTGFRPVRPQIRLEREQLRTGPSNTEVIHNYGHGGYGLTIHWGCALEAAKLFGRILEEKKLSRMPPSHL fold2_WT_idx001851 test +l-arabinose NCCc1c[nH]c2ccc(O)cc12 MTDLEKPNLAGHMFDVGLIGGGISGLAAAKLLSEYKINVLVLEARDRVGGRTYTVRNEHVKWVDVGGAYVGPTQNRILRLSKELGIETYKVNVNERLVQYVKGKTYPFRGAFPPVWNPLAYLDYNNLWRTMDEMGKEIPVDAPWQARHAQEWDKMTMKDLIDKICWTKTAREFAYLFVNINVTSEPHEVSALWFLWYVRQCGGTARIFSVTNGGQERKFVGGSGQVSEQIMGLLGDKVKLSSPVTYIDQTDDNIIVETLNHEHYECKYVISAIPPILTAKIHFKPELPPERNQLIQRLPMGAVIKCMVYYKEAFWKKKDYCGCMIIEDEEAPIAITLDDTKPDGSLPAIMGFILARKADRQAKLHKDIRKRKICELYAKVLGSQEALYPVHYEEKNWCEEQYSGGCYTAYFPPGIMTQYGRVIRQPVGRIYFAGTETATQWSGYMEGAVEAGERAAREVLNALGKVAKKDIWVEEPESKDVPAIEITHTFLERNLPSVPGLLKITGVSTSVALLCFVLYKIKKLPC fold2_WT_idx001855 test +d-talose N[C@@H](CCS)C(=O)O MSDKLPYKVADIGLAAWGRKALDIAENEMPGLMRMRERYSASKPLKGARIAGCLHMTVETAVLIETLVTLGAEVQWSSCNIFSTQDHAAAAIAKAGIPVYAWKGETDEEYLWCIEQTLYFKDGPLNMILDDGGDLTNLIHTKYPQLLPGIRGISEETTTGVHNLYKMMANGILKVPAINVNDSVTKSKFDNLYGCRESLIDGIKRATDVMIAGKVAVVAGYGDVGKGCAQALRGFGARVIITEIDPINALQAAMEGYEVTTMDEACQEGNIFVTTTGCIDIILGRHFEQMKDDAIVCNIGHFDVEIDVKWLNENAVEKVNIKPQVDRYRLKNGRRIILLAEGRLVNLGCAMGHPSFVMSNSFTNQVMAQIELWTHPDKYPVGVHFLPKKLDEAVAEAHLGKLNVKLTKLTEKQAQYLGMSSDGPFKPDHYRY fold2_MD_idx001861 test +d-talose N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MTALSPIPVFDAADTAALLAYPALLATLGQAVADYAAGEIVSPERLVVPLQAGGVMLSMPSSARDLATHKLVNVCPGNGARGLPTILGQVTAYDASTGEMRFALDGPTVTGRRTAAVTALGIQALHGAAPRDILLIGTGKQAANHAEALAAIFPEARLHVRGTSADSAAAFCAAHRAQAPRLVPLDGDAIPDAIDVVVTLTTSRTPVYREAAREGRLVVGVGAFTADAAEIDANTVRASRLVVDDPAGARHEAGDLIVAQVDWQHVASLADVLGGTFDRSGPLLFKSVGCAAWDLAACRTARDALAARRAG fold2_WT_idx001861 test +d-xylose O=C(O)[C@@H]1CCCN1 MTALSPIPVFDAADTAALLAYPALLATLGQAVADYAAGEIVSPERLVVPLQAGGVMLSMPSSARDLATHKLVNVCPGNGARGLPTILGQVTAYDASTGEMRFALDGPTVTGRRTAAVTALGIQALHGAAPRDILLIGTGKQAANHAEALAAIFPEARLHVRGTSADSAAAFCAAHRAQAPRLVPLDGDAIPDAIDVVVTLTTSRTPVYREAAREGRLVVGVGAFTADAAEIDANTVRASRLVVDDPAGARHEAGDLIVAQVDWQHVASLADVLGGTFDRSGPLLFKSVGCAAWDLAACRTARDALAARRAG fold2_WT_idx001862 test +nad+ CSCCC(N)C(O)=NCC(O)=NC(CCSC)C(O)=NC(CCSC)C(=O)O MAISIKTPEDIEKMRVAGRLAAEVLEMIEPYVKPGVSTGELDRICNDYIVNEQHAVSACLGYHGYPKSVCISINEVVCHGIPDDAKLLKDGDIVNIDVTVIKDGFHGDTSKMFIVGKPTIMGERLCRITQESLYLALRMVKPGINLREIGAAIQKFVEAEGFSVVREYCGHGIGRGFAEEPQVLHYDSRETNVVLKPGMTFTIEPMVNAGKKEIRTMKDGWTVKTKDRSLSAQYEHTIVVTDNGCEILTLRKDDTIPAIISHDE fold2_MD_idx001863 test +fumarate CC(O)=Nc1ccc([N+](=O)[O-])cc1 MRHGDISSSNDTVGVAVVNYKMPRLHTAAEVLDNARKIAEMIVGMKQGLPGMDLVVFPEYSLQGIMYDPAEMMETAVAIPGEETEIFSRACRKANVWGVFSLIGERHEEHPRKAPYNTLVLIDNNGEIVQKYRKIIPWCPIEGWYPGGQTYVSEGPKGMKISLIICDDGNYPEIWRDCAMKGAELIVRCQGYMYPAKDQQVMMAKAMAWANNCYVAVANAAGFDGVYSYFGHSAIIGFDGRTLGECGEEEMGIQYAQLSLSQIRDARANDQSQNHLFKILHRGYSGLQASGDGDRGLAECPFEFYRTWVTDAEKARENVERLTRSTTGVAQCPVGRLPYEGLEKEA fold2_MD_idx001876 test +fumarate CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGDCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGCMLKDNQATSIGDISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP fold2_MD_idx001880 test +nad+ O=C([O-])C1=C(C[n+]2ccccc2)CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGDCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGCMLRDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP fold2_MD_idx001886 test +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSEMDAVNKIRELRDAFGSFMTGVTVVTTCKDDGTPLGFTANSFASVSLDPALLLVSIAKTSSNYHNFADASHFAINILAEEQKDVSNIFARPSDDRFAQLVWAKSEYQNPLIDGVSAWFDCTTYQVVDAGDHAILIGKVENFTSAGFAGLGYYRGAYFTPAKSSTDVISSMKVMMMALIGHENKILLEQTADHKWALPHLMVEKDGAEKALEKIFATYQPEASPSFIYSVYDDVTTQQQYIAFLCNTPVPTAHKGQFVDLNDLEKLTFTDSALQSMLMRYRKENYLKTYGVYYGNHTSGTVRQIVKEGV fold2_WT_idx001892 test +mn2+ Cc1onc(-c2ccccc2Cl)c1C(O)=N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O MKFRHALSSAFVLLGCIAASAHAKTICTAIADAGTGKLLVQDGDCGRRASPASTFKIAISLMGYDAGFLRNEHDPVLPYRDSYIAWGGEAWKQPTDPTRWLKYSVVWYSQQVAHHLGAQRFAQYAKAFGYGNADVSGDPGQNNGLDRAWIGSSLQISPLEQLEFLGKMLNRKLPVSPTAVDMTERIVESTTLADGTVVHGKTGVSYPLLADGTRDWARGSGWFVGWIVRGKQTLVFARLTQDERKQPVSAGIRTREAFLRDLPRLLAAR fold2_MD_idx001894 test +mn2+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MKIISAEQVHQNLNFEELIPLLKQSFSRPFSMPQRQVYSLAPEQSENHDAFALLPSWNEEVIGNKAFTYFPDNAKKHDLPGLFSKIMLFKRQTGEPLALVDGTSVTYWRTAAISALASQLLSRKNSQHLMLFGTGNLASYLVKAHLTVRDIKQVTLWGRNAKKVSKLIADFSILYPAVTFKTSVDVNAEVASADIICCATGAKTPLFDGNSVSAGCHIDCLGNHMTDARECDTTTILRARVFVDSLTNTLNEAGELLIPMAEDAFNKDEIVGELADMCKTPSMLRQSSDEITLFKSVGTAISDLVAAHSVVEKLAD fold2_WT_idx001894 test +(s)-2-acetolactate O=C([O-])C1=NCCC1 MSDTTTLTIEALFQRVESIFLRAGLNAVQSGALARVITAGERDACKSHGIYRIEGALRTVKAAKVKPDAIPEVAEDDGTAIVKVNAMGGFANPAFELGLPALAERAKRLGLAALVINDCTHFSALWPEVEGLTSNGLAGLVMCPSYSTVAPTGGTKPLLGTNPFAFGWPRKDTSPYVFDFATSVAARGEIELHRRARKSLPEGWAVDADGNPTTDPEAALAGAMLPFGGHKGSAIGTMIELLAGIMIGDLTSPEVLDYLGTTTLAPFHGELIVAFSPEAFAKGRPGDPFQRAEVLFEAIIGQGARLPSGRRFAARAKSESEGITLTAAEMAGLDRLLEKGLDAVS fold2_WT_idx001902 test +nad+ C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12 MELPNIMHPVAKLSTALAAALMLSGCMPGEIRPTIGQQMETGDQRFGDLVFRQLAPNVWQHTSYLDMPGFGAVASNGLIVRDGGRVLVVDTAWTDDQTAQILNWIKQEINLPVALAVVTHAHQDKMGGMDALHAAGIATYANALSNQLAPQEGMVAAQHSLTFAANGWVEPATAPNFGPLKVFYPGPGHTSDNITVGIDGTDIAFGGCFIKDSKAKSLGNLGDADTEHYAASARAFGAAFPKASMIVMSHSAPDSRAAITHTARMADKLR fold2_MD_idx001908 test +nadp+ CC1(C)S[C@@H]2[C@H](N=C(O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O MELPNIMHPVAKLSTALAAALMLSGCMPGEIRPTIGQQMETGDQRFGDLVFRQLAPNVWQHTSYLDMPGFGAVASNGLIVRDGGRVLVVDTAWTDDQTAQILNWIKQEINLPVALAVVTHAHQDKMGGMDALHAAGIATYANALSNQLAPQEGMVAAQHSLTFAANGWVEPATAPNFGPLKVFYPGPGHTSDNITVGIDGTDIAFGGCFIKDSKAKSLGNLGDADTEHYAASARAFGAAFPKASMIVMSHSAPDSRAAITHTARMADKLR fold2_MD_idx001911 test +(r,r)-butane-2,3-diol O=C([O-])C1=NCCC1 MKIISAEQVHQNLNFEELIPLLKQSFSRPFSMPQRQVYSLAPEQSENHDAFALLPSWNEEVIGNKAFTYFPDNAKKHDLPGLFSKIMLFKRQTGEPLALVDGTSVTYWRTAAISALASQLLSRKNSQHLMLFGTGNLASYLVKAHLTVRDIKQVTLWGRNAKKVSKLIADFSILYPAVTFKTSVDVNAEVASADIICCATGAKTPLFDGNSVSAGCHIDCLGNHMTDARECDTTTILRARVFVDSLTNTLNEAGELLIPMAEDAFNKDEIVGELADMCKTPSMLRQSSDEITLFKSVGTAISDLVAAHSVVEKLAD fold2_WT_idx001914 test +nadp+ N[C@@H](CCCCN[C@@H](CCC(=O)O)C(=O)O)C(=O)O MAAVTLHLRAETKPLEARAALTPTTVKKLIAKGFKIYVEDSPQSTFNINEYRQAGAIIVPAGSWKTAPRDRIIIGLKEMPETDTFPLVHEHIQFAHCYKDQAGWQNVLMRFIKGHGTLYDLEFLENDQGRRVAAFGFYAGFAGAALGVRDWAFKQTHSDDEDLPAVSPYPNEKALVKDVTKDYKEALATGARKPTVLIIGALGRCGSGAIDLLHKVGIPDANILKWDIKETSRGGPFDEIPQADIFINCIYLSKPIAPFTNMEKLNNPNRRLRTVVDVSADTTNPHNPIPIYTVATVFNKPTVLVPTTAGPKLSVISIDHLPSLLPREASEFFSHDLLPSLELLPQRKTAPVWVRAKKLFDRHCARVKRSSRL fold2_WT_idx001923 test +nadp+ NCCCC[C@H](N)C(=O)O MAAVTLHLRAETKPLEARAALTPTTVKKLIAKGFKIYVEDSPQSTFNINEYRQAGAIIVPAGSWKTAPRDRIIIGLKEMPETDTFPLVHEHIQFAHCYKDQAGWQNVLMRFIKGHGTLYDLEFLENDQGRRVAAFGFYAGFAGAALGVRDWAFKQTHSDDEDLPAVSPYPNEKALVKDVTKDYKEALATGARKPTVLIIGALGRCGSGAIDLLHKVGIPDANILKWDIKETSRGGPFDEIPQADIFINCIYLSKPIAPFTNMEKLNNPNRRLRTVVDVSADTTNPHNPIPIYTVATVFNKPTVLVPTTAGPKLSVISIDHLPSLLPREASEFFSHDLLPSLELLPQRKTAPVWVRAKKLFDRHCARVKRSSRL fold2_WT_idx001924 test +nadp+ N=C(N)NCCC[C@H](N)C(=O)O MSTEKTKLGVHSEAGKLRKVMVCSPGLAHQRLTPSNCDELLFDDVIWVNQAKRDHFDFVTKMRERGIDVLEMHNLLTETIQNPEALKWILDRKITADSVGLGLTSELRSWLESLEPRKLAEYLIGGVAADDLPASEGANILKMYREYLGHSSFLLPPLPNTQFTRDTTCWIYGGVTLNPMYWPARRQETLLTTAIYKFHPEFANAEFEIWYGDPDKDHGSSTLDGGDVMPIGNGVVLIGMGERSSRQAIGQVAQSLFAKGAAERVIVAGLPKSRAAMHLDTVFSFCDRDLVTVFPEVVKEIVPFSLRPDPSSPYGMNIRREEKTFLEVVAESLGLKKLRVVETGGNSFAAEREQWDDGNNVVCLEPGVVVGYDRNTYTNTLLRKAGVEVITISASELGRGRGGGHCMTCPIVRDPIDY fold2_MD_idx001932 test +nadp+ N=C(N)NCCC[C@H](N)C(=O)O MSTEKTKLGVHSEAGKLRKVMVCSPGLAHQRLTPSNCDELLFDDVIWVNQAKRDHFDFVTKMRERGIDVLEMHNLLTETIQNPEALKWILDRKITADSVGLGLTSELRSWLESLEPRKLAEYLIGGVAADDLPASEGANILKMYREYLGHSSFLLPPLPNTQFTRDTTCWIYGGVTLNPMYWPAARQETLLTTAIYKFHPEFANAEFEIWYGDPDKDHGSSTLEGGDVMPIGNGVVLIGMGERSSRQAIGQVAQSLFAKGAAERVIVAGLPKSRAAMHLDTVFSFCDRDLVTVFPEVVKEIVPFSLRPDPSSPYGMNIRREEKTFLEVVAESLGLKKLRVVETGGNSFAAEREQWDDGNNVVCLEPGVVVGYDRNTYTNTLLRKAGVEVITISASELGRGRGGGHCMTCPIVRDPIDY fold2_MD_idx001933 test +nadp+ N=C(N)NCCC[C@H](N)C(=O)O MSTEKTKLGVHSEAGKLRKVMVCSPGLAHQRLTPSNCDELLFDDVIWVNQAKRDHFDFVTKMRERGIDVLEMHNLLTETIQNPEALKWILDRKITADSVGLGLTSELRSWLESLEPRKLAEYLIGGVAADDLPASEGANILKMYREYLGHSSFLLPPLPATQFTRDTTCWIYGGVTLNPMYWPARRQETLLTTAIYKFHPEFANAEFEIWYGDPDKDHGSSTLEGGDVMPIGNGVVLIGMGERSSRQAIGQVAQSLFAKGAAERVIVAGLPKSRAAMHLDTVFSFCDRDLVTVFPEVVKEIVPFSLRPDPSSPYGMNIRREEKTFLEVVAESLGLKKLRVVETGGNSFAAEREQWDDGNNVVCLEPGVVVGYDRNTYTNTLLRKAGVEVITISASELGRGRGGGHCMTCPIVRDPIDY fold2_MD_idx001937 test +nadp+ Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O MAQTPAFNKPKVELHVHLDGAIKPETILYFGKKRGIALPADTVEELRNIIGMDKPLSLPGFLAKFDYYMPVIAGCREAIKRIAYEFVEMKAKEGVVYVEVRYSPHLLANSKVDPMPWNQTEGDVTPDDVVDLVNQGLQEGEQAFGIKVRSILCCMRHQPSWSLEVLELCKKYNQKTVVAMDLAGDETIEGSSLFPGHVEAYEGAVKNGIHRTVHAGQVGSPEVVREAVDILKTERVGHGYHTIEDEALYNRLLKENMHFEVCPWSSYLTGAWDPKTTHAVVRFKNDKANYSLNTDDPLIFKSTLDTDYQMTKKDMGFTEEEFKRLNINAAKSSFLPEEEKKELLERLYREYQ fold2_MD_idx001941 test +nadp+ C=Cc1c(C)c2cc3[n-]c(cc4nc(cc5nc(cc1[n-]2)C(C)=C5CCC(C)=O)C(CCC(C)=O)=C4C)c(C)c3C=C.[Fe+5] MAMANLARRKGYAVVLSSRSSLCLTRWRGFASGSDENDVVVIGGGPGGYVAAIKAAQLGLKTTCIEKRGTLGGTCLNVGCIPSKALLHSSHMYHEAKHAFANHGVKFSSVEVDLPAMMAQKDKAVSNLTKGIEGLFKKNKVNYVKGYGKLVSPSEVSVDTTEGGNTVVKGKHIIIATGSDVKSLPGITIDEKKVVSSTGALALTEIPKRLIVIGAGYIGLEMGSVWGRLGSEITVVEFASEIVPTMDAEVRKQFQRSLEKQGMKFKLKTKVVGVDTSGDGVKLTLEPAAGGDQTTLEADVVLVSAGRTPFTAELGLDKIGVETDKIGRILVNERFATNVSGVYAIGDVIPGPMLAHKAEEDGVACVEYIAGKVGHVDYDKVPGVVYTMPEVASVGKTEEQVKELGVEYRVGKFPFLANSRAKAIDNAEGLVKILAEKETDKILGVHIMAPNAGELIHEAAIALQYDASSEDIARVCHAHPTMSEAVKEAAMATYDKPIHI fold2_WT_idx001944 test +nadp+ CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MNCKNMDTSYEIINYLTKDELDIDLSQMDKKERYKIWKRLPKCELHCHLDVCFSVDFFLNVIRKYNIQPNMSDEEIIDYYLFSKPGKSLDEFVEKALRLTDIYIDYTVVEDLAKHAVFNKYKEGVVLMEFRYSPSFMSFKHNLDKDLIHEAIVKGLNEAVALLEYKIQVGLLCTGDGGLSHERMKEAAEFCIKHKKDFVGYDHAGHEVDLKPFKDIFDNIREEGISLSVHAGEDVSIPNLNSLYTAINLLHVKRIGHGIRVSESQELIDLVKEKDILLEVCPISNVLLNNVKSMDTHPIRMLYDAGVKVSVNSDDPGMFLTNITDNYEELYTHLNFTLADFMKMNLWAVQKSFVDPDIKNKIISKYF fold2_MD_idx001948 test +nadp+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MVGRRALIVLAHSERTSFNYAMKEAAAAALKKKGWEVVESDLYAMNFNPIISRKDITGKLKDPANFQYPAESVLAYKEGHLSPDIVAEQKKLEAADLVIFQFPLQWFGVPAILKGWFERVFIGEFAYTYAAMYDKGPFRSKKAVLSITTGGSGSMYSLQGIHGDMNVILWPIQSGILHFCGFQVLEPQLTYSIGHTPADARIQILEGWKKRLENIWDETPLYFAPSSLFDLNFQAGFLMKKEVQDEEKNKKFGLSVGHHLGKSIPTDNQIKARK fold2_WT_idx001952 test +nadp+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MVTRIVILGGGPAGYEAALVAATSHPETTQVTVIDCDGIGGAAVLDDCVPSKTFIASTGLRTELRRAPHLGFHIDFDDAKISLPQIHARVKTLAAAQSADITAQLLSMGVQVIAGRGELIDSTPGLARHRIKATAADGSTSEHEADVVLVATGASPRILPSAQPDGERILTWRQLYDLDALPDHLIVVGSGVTGAEFVDAYTELGVPVTVVASQDHVLPYEDADAALVLEESFAERGVRLFKNARAASVTRTGAGVLVTMTDGRTVEGSHALMTIGSVPNTSGLGLERVGIQLGRGNYLTVDRVSRTLATGIYAAGDCTGLLPLASVAAMQGRIAMYHALGEGVSPIRLRTVAATVFTRPEIAAVGVPQSVIDAGSVAARTIMLPLRTNARAKMSEMRHGFVKIFCRRSTGVVIGGVVVAPIASELILPIAVAVQNRITVNELAQTLAVYPSLSGSITEAARRLMAHDDLDCTAAQDAAEQLALVPHHLPTSN fold2_WT_idx001954 test +nadp+ [Mg+2] MGRVYYGGVERTYLYRGRILNLALEGRYEIVEHKPAVAVIALREGRMLFVRQMRPAVGLAPLEIPAGLIEPGEDPLEAARRELAEQTGLSGDLTYLFSYFVSPGFTDEKTHVFLAENLKEVEAHPDEDEAIEVVWMRPEEALERHQRGEVEFSATGLVGVLYYHAFLRGR fold2_MD_idx001959 test +nadp+ Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C MEATLPVLDAKTAALKRRSIRRYRKDPVPEGLLREILEAALRAPSAWNLQPWRIVVVRDPATKRALREAAFGQAHVEEAPVVLVLYADLEDALAHLDEVIHPGVQGERREAQKQAIQRAFAAMGQEARKAWASGQSYILLGYLLLLLEAYGLGSVPMLGFDPERVKAILGLPSHAAIPALVALGYPAEEGYPSHRLPLERVVLWR fold2_WT_idx001969 test +nadp+ Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)C=O)[C@@H](O)[C@H]1O MGRVYYGGVERTYLYRGRILNLALEGRYEIVEAKPAVAVIALREGRMLFVRQMRPAVGLAPLEIPAGLIEPGEDPLEAARRELAEETGLSGDLTYLFSYFVSPGFTDEKTHVFLAENLKEVEAHPDEDEAIEVVWMRPEEALERHQRGEVEFSATGLVGVLYYHAFLRGR fold2_MD_idx001969 test +l-malate CN(C)c1ccc(N=Nc2ccccc2C(=O)O)cc1 MNMLVINGTPRKHGRTRIAASYISALYHTDLIDLSEFILPIFNGEAEQSELLQVQELKQRVTKADAIVLISPEYHSGMSGALKNALDYLSSEQFKYKPVALLAVAGGGKGGINALNNMRTVMRGVYANVIPKQLVLDPVHIDIENAAVTENIKVSIKELVEELSMFAKAGNPGV fold2_WT_idx001973 test +l-malate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)C=O)[C@@H](O)[C@H]1O MGRVYYGGVERTYLYRGRILNLALEGRYEIVEHKPAVAVIALREGRMLFVRQMRPAVGLAPLEIPAGLIQPGEDPLEAARRELAEETGLSGDLTYLFSYFVSPGFTDEKTHVFLAENLKEVEAHPDEDEAIEVVWMRPEEALERHQRGEVEFSATGLVGVLYYHAFLRGR fold2_MD_idx001977 test +l-malate Oc1nc(O)c2nc(O)[nH]c2n1 MFTMDDLNQMDTQTLTDTLGSIFEHSSWIAERSAALRPFSSLSDLHRKMTGIVKAADRETQLDLIKKHPRLGTKKTMSDDSVREQQNAGLGKLEQQEYEEFLMLNEHYYDRFGFPFILAVKGKTKQDIHQALLARLESERETEFQQALIEIYRIARFRLADIITEKGETQMKRTMSYGKGNVFAYRTYLKPLTGVKQIPESSFAGRDNTVVGVDVTCEIGGEAFLPSFTDGDNTLVVATDSMKNFIQRHLASYEGTTTEGFLHYVAHRFLDTYSHMDTITLTGEDIPFEAMPAYEEKELSTSRLVFRRSRNERSRSVLKAERSGNTITITEQYSEIMDLQLVKVSGNSFVGFIRDEYTTLPEDGNRPLFVYLNISWQYENTNDSYASDPARYVAAEQVRDLASTVFHELETPSIQNLIYHIGCRILARFPQLTDVSFQSQNHTWDTVVEEIPGSKGKVYTEPRPPYGFQHFTVTREDAEKEKQKAAEKCRSLKA fold2_WT_idx001981 test +l-malate N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSTEIKTQVVVLGAGPAGYSAAFRCADLGLETVIVERYNTLGGVCLNVGCIPSKALLHVAKVIEEAKALAEHGIVFGEPKTDIDKIRTWKEKVINQLTGGLAGMAKGRKVKVVNGLGKFTGANTLEVEGENGKTVINFDNAIIAAGSRPIQLPFIPHEDPRIWDSTDALELKEVPERLLVMGGGIIGLEMGTVYHALGSQIDVVEMFDQVIPAADKDIVKVFTKRISKKFNLMLETKVTAVEAKEDGIYVTMEGKKAPAEPQRYDAVLVAIGRVPNGKNLDAGKAGVEVDDRGFIRVDKQLRTNVPHIFAIGDIVGQPMLAHKGVHEGHVAAEVIAGKKHYFDPKVIPSIAYTEPEVAWVGLTEKEAKEKGISYETATFPWAASGRAIASDCADGMTKLIFDKESHRVIGGAIVGTNGGELLGEIGLAIEMGCDAEDIALTIHAHPTLHESVGLAAEVFEGSITDLPNPKAKKK fold2_WT_idx001986 test +l-malate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MAELSEQVQNLSINDNNENGYVPPHLRGKPRSARNNSSNYNNNNGGYNGGRGGGSFFSNNRRGGYGNGGFFGGNNGGSRSNGRSGGRWIDGKHVPAPRNEKAEIAIFGVPEDPNFQSSGINFDNYDDIPVDASGKDVPEPITEFTSPPLDGLLLENIKLARFTKPTPVQKYSVPIVANGRDLMACAQTGSGKTGGFLFPVLSESFKTGPSPQPESQGSFYQRKAYPTAVIMAPTRELATQIFDEAKKFTYRSWVKACVVYGGSPIGNQLREIERGCDLLVATPGRLNDLLERGKISLANVKYLVLDEADRMLDMGFEPQIRHIVEDCDMTPVGERQTLMFSATFPADIQHLARDFLSDYIFLSVGRVGSTSENITQKVLYVENQDKKSALLDLLSASTDGLTLIFVETKRMADQLTDFLIMQNFRATAIHGDRTQSERERALAAFRSGAATLLVATDVAARGLDIPNVTHVINYDLPSDVDDYVHRIGRTGRAGNTGLATAFFNSENSNIVKGLHEILTEANQEVPSFLKDAMMSAPGSRSNSRRGGFGRNNNRDYRKAGGASAGGWGSSRSRDNSFRGGSGWGSDSKSSGWGNSGGSNNSSWW fold2_MD_idx001999 test +l-malate N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 VNVGCVPKKVMWNTAVHSEFIHDHVDYGFQNCKSKFNWHVIKEKRDAYVSRLNNIYQNNLTKSHIEVIHGYATFRDGPQPTAEVNGKKFTAPHILIATGGVPTVPHENQIPGASLGITSDGFFQLEDLPSRSVIVGAGYIAVEIAGILSALGSKTSLMIRHDKVLRSFDSLISSNCTEELENAGGVEVLTVKKFSQVKEVKKTSSGLELHVVTALPGRKPTVTTIPDVDCLLWAIGRDPNSKGLNLNKLGIQTDDKGHILVDEFQNTNVKGVYAVGDVCGKALLTPVAIAAGRKLAHRLFEGKEDSRLDYDNIPTVVFSHPPIGTVGLTEDEAVHKYGKDNVKIYSTAFTPMYHAVTTRKTKCVMKMVCANKEEKVVGIHMQGIGCDEMLQGFAVAVKMGATKADFDNRVAIHPTSSEELVTLR fold2_WT_idx001999 test +l-malate N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MPVDDCWLYFPASRGRTFVQTVWVAPTCPNCCWFPGFLPPVPRPPHVPRVLLRGPRGAVLPASRPSKTLPSSSQTPCPTDPCICPPPSTPDSRQEKNTQSELPNKKGQLQKLPTMNGSKDPPGSYDFDLIIIGGGSGGLAAAKEAAKFDKKVLVLDFVTPTPLGTRWGLGGTCVNVGCIPKKLMHQAALLGQALKDSRNYGWKVEDTVKHDWEKMTESVQSHIGSLNWGYRVALREKKVVYENAYGRFIGPHRIVATNNKGKEKIYSAERFLIATGERPRYLGIPGDKEYCISSDDLFSLPYCPGKTLVVGASYVALECAGFLAGIGLDVTVMVRSILLRGFDQDMANKIGEHMEEHGIKFIRQFVPTKIEQIEAGTPGRLRVTAQSTNSEETIEGEFNTVLLAVGRDSCTRTIGLETVGVKINEKTGKIPVTDEEQTNVPYIYAIGDILEGKLELTPVAIQAGRLLAQRLYGGSNVKCDYDNVPTTVFTPLEYGCCGLSEEKAVEKFGEENIEVYHSFFWPLEWTVPSRDNNKCYAKIICNLKDDERVVGFHVLGPNAGEVTQGFAAALKCGLTKQQLDSTIGIHPVCAEIFTTLSVTKRSGGDILQSGCUG fold2_WT_idx002002 test +l-malate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MAELSEQVQNLSINDNNENGYVPPHLRGKPRSARNNSSNYNNNNGGYNGGRGGGSFFSNNRRGGYGNGGFFGGNNGGSRSNGRSGGRWIDGKHVPAPRNEKAEIAIFGVPEDPNFQSSGINFDNYDDIPVDASGKDVPEPITEFTSPPLDGLLLENIKLARFTKPTPVAKYSVPIVANGRDLMACAQTGSGKTGGFLFPVLSESFKTGPSPQPESQGSFYQRKAYPTAVIMAPTRELATQIFDEAKKFTYRSWVKACVVYGGSPIGNQLREIERGCDLLVATPGRLNDLLERGKISLANVKYLVLDEADRMLDMGFEPQIRHIVEDCDMTPVGERQTLMFSATFPADIQHLARDFLSDYIFLSVGRVGSTSENITQKVLYVENQDKKSALLDLLSASTDGLTLIFVETKRMADQLTDFLIMQNFRATAIHGDRTQSERERALAAFRSGAATLLVATAVAARGLDIPNVTHVINYDLPSDVDDYVHRIGRTGRAGNTGLATAFFNSENSNIVKGLHEILTEANQEVPSFLKDAMMSAPGSRSNSRRGGFGRNNNRDYRKAGGASAGGWGSSRSRDNSFRGGSGWGSDSKSSGWGNSGGSNNSSWW fold2_MD_idx002003 test +l-malate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MATPSNKRSRDSESTEEPVVDEKSTSKQNNAAPEGEQTTCVEKFEELKLSQPTLKAIEKMGFTTMTSVQARTIPPLLAGRDVLGAAKTGSGKTLAFLIPAIELLHSLKFKPRNGTGIIVITPTRELALQIFGVARELMEFHSQTFGIVIGGANRRQEAEKLMKGVNMLIATPGRLLDHLQNTKGFVFKNLKALIIDEADRILEIGFEDEMRQIIKILPNEDRQSMLFSATQTTKVEDLARISLRPGPLFINVVPETDNSTADGLEQGYVVCDSDKRFLLLFSFLKRNQKKKIIVFLSSCNSVKYYAELLNYIDLPVLELHGKQKQQKRTNTFFEFCNAERGILICTDVAARGLDIPAVDWIIQFDPPDDPRDYIERVGRTARGTKGKGKSLMFLTPNELGFLRYLKASKVPLNEYEFPENKIANVQSQLEKLIKSNYYLHQTAKDGYRSYLQAYASHSLKTVYQIDKLDLAKVAKSYGFPVPPKVNITIGASGKTPNTKRRKTHK fold2_MD_idx002004 test +l-malate O=S([O-])[O-] MLLLHRAVVLRLQQACRLKSIPSRICIQACSTNDSFQPQRPSLTFSGDNSSTQGWRVMGTLLGLGAVLAYQDHRCRAAQESTHIYTKEEVSSHTSPETGIWVTLGSEVFDVTEFVDLHPGGPSKLMLAAGGPLEPFWALYAVHNQSHVRELLAQYKIGELNPEDKVAPTVETSDPYADDPVRHPALKVNSQRPFNAEPPPELLTENYITPNPIFFTRNHLPVPNLDPDTYRLHVVGAPGGQSLSLSLDDLHNFPRYEITVTLQCAGNRRSEMTQVKEVKGLEWRTGAISTARWAGARLCDVLAQAGHQLCETEAHVCFEGLDSDPTGTAYGASIPLARAMDPEAEVLLAYEMNGQPLPRDHGFPVRVVVPGVVGARHVKWLGRVSVQPEESYSHWQRRDYKGFSPSVDWETVDFDSAPSIQELPVQSAITEPRDGETVESGEVTIKGYAWSGGGRAVIRVDVSLDGGLTWQVAKLDGEEQRPRKAWAWRLWQLKAPVPAGQKELNIVCKAVDDGYNVQPDTVAPIWNLRGVLSNAWHRVHVYVSP fold2_WT_idx002007 test +l-malate CN(C)CCOP(=O)(O)O MSSLSIPRQSLYYVNKVTEGRSVSNVQVVSPCQKQGQTYVTAFTPLTSNVQVHTSLEQLSTIRNADVLIFNNALSQIITNADLLTDFLKNATNATAIGGTVIIREDLKDCSDKRQVARLTDYFDVFRTTDSDGNNTGLDLYTVDQVEHSNYVEQNFLDFIFVFRKKVFAPTTDATITFRDFLDKTQYTNTGIDAYEWMFGVNFISPGGYDENLKIIKRFGDFKPGQTMLDIGVGIGGGARQVADEFGVHVHGIDLSSNMLAIALERLHEEKDSRVKYSITDALVYQFEDNSFDYVFSRDCIQHIPDTEKLFSRIYKALKPGGKVLITMYGKGYGEQSDKFKTYVAQRAYFLKNLKEIADIANKTGFVNVQTENMTPRFKEILLEERGHLEQNEAEFMSKFTQRERDSLISGWTDKLGYIEKDNHNWNFFLAQKPFPK fold2_WT_idx002027 test +mg2+ Cc1ncc(COP(=O)(O)O)c(C=O)c1O MAGQTIIVSGLNPAAILQSTIGGGASPTAAAAENGTRKVIPLSRDALQDFMLSIITQKLQDEKQPFYVLDLGEVVSLMDQWKSSLPNIRPFYAVKANPEPSFLSILSAMGSNFDCASRAEIEYVLALGISPDRIVFANPCKPESDIIFAAKVGVNLTTYDSEDEVYKIRKHHPKSELLPRIKPMFDGNARCPMGPKYGALPEEVEPLLRAAQAARLTVSGVSFHIGSGDADSNAYLGAIAAAKEVFETAAKLGMSKMTVLDVGGGFTSGHQFTTAAVAVKSALKQHFDDEPELTIIAEPGRFFAETAFTLATTVIGKRVRGELREYWINDGLYGSMNCVLYDHATVNATPLAVLSNRTNVTCGGSKTFPTTVFGPTCDALDTVLRDYQLPELQVNDWLVFPNMGAYTKAAGSNFNGFNTSTIVTHLAYTYPS fold2_MD_idx002029 test +mg2+ COc1ccc(CC2NCCc3cc(OC)c(O)cc32)cc1O MAVEGKQVAPKKAIIVELLKKLELGLVPDDEIKKLIRIQLGRRLQWGCKSTYEEQIAQLVNLTHSLRQMKIATEVETLDDQMYEVPIDFLKIMNGSNLKGSCCYFKNDSTTLDEAEIAMLELYCERAQIKDGHSVLDLGCGQGALTLYVAQKYKNSRVTAVTNSVSQKEFIEEESRKRNLSNVEVLLADITTHKMPDTYDRILVVELFEHMKNYELLLRKIKEWMAKDGLLFVEHICHKTFAYHYEPIDEDDWFTEYVFPAGTMIIPSASFFLYFQDDVSVVNHWTLSGKHFSRTNEEWLKRLDANVELIKPMFVTITGQCRQEAMKLINYWRGFCLSGMEMFGYNNGEEWMASHVLFKKK fold2_WT_idx002030 test +nadp+ O=C([O-])C(=O)[O-] MKKQNDIPQPIRGDKGATVKIPRNIERDRQNPDMLVPPETDHGTVSNMKFSFSDTHNRLEKGGYAREVTVRELPISENLASVNMRLKPGAIKELHWHKEAEWAYMIYGSARVTIVDEKGRSFIDDVGEGDLWYFPSGLPHSIQALEEGAEFLLVFDDGSFSENSTFQLTDWLAHTPKEVIAANFGVTKEEISNLPGKEKYIFENQLPGSLKDDIVEGPNGEVPYPFTYRLLEQEPIESEGGKVYIADSTNFKVSKTIASALVTVEPGAMRELHWHPNTHEWQYYISGKARMTVFASDGHARTFNYQAGDVGYVPFAMGHYVENIGDEPLVFLEIFKDDHYADVSLNQWLAMLPETFVQAHLDLGKDFTDVLSKEKHPVVKKKCSK fold2_MD_idx002035 test +co2 N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MKIDILDKGFVELVDVMGNDLSAVRAARVSFDMGLKDEERDRHLIEYLMKHGHETPFEHIVFTFHVKAPIFVARQWFRHRIASYNELSGRYSKLSYEFYIPSPERLEGYKTTIPPERVTEKISEIVDKAYRTYLELIESGVPREVARIVLPLNLYTRFFWTVNARSLMNFLNLRADSHAQWEIQQYALAIARIFKEKCPWTFEAFLKYAYKGDILKEVQV fold2_WT_idx002040 test +nadp+ [SH-] MAEEQQNSSYSIGGNILPTPEEAATFQPQVVAEGGWDKCWEDGVTPWDQGRATPLILHLLDSSALPLGRTLVPGCGGGHDVVAMASPERFVVGLDISDKALNKANETYGSSPKAEYFSFVKEDVFTWRPNELFDLIFDYVFFCAIEPEMRPAWGKSMHELLKPDGELITLMYPMTDHEGGAPYKVALSSYEDVLVPVGFKAVSVEENPDSIPTRKGKEKLARWKKIN fold2_WT_idx002048 test +nadp+ C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MAEEQQNSSYSIGGNILPTPEEAATFQPQVVAEGGWDKCWEDGVTPWDQGRATPLILHLLDSSALPLGRTLVPGCGGGHDVVAMASPERFVVGLDISDKALNKANETYGSSPKAEYFSFVKEDVFTWRPNELFDLIFDYVFFCAIEPEMRPAWGKSMHELLKPDGELITLMYPMTDHEGGAPYKVALSSYEDVLVPVGFKAVSVEENPDSIPTRKGKEKLARWKKIN fold2_WT_idx002049 test +nadp+ C=C(OP(=O)(O)O)C(=O)O MNEQYSALRSNVSMLGKVLGETIKDALGEHILERVETIRKLSKSSRAGNDANRQELLTTLQNLSNDELLPVARAFSQFLNLANTAEQYHSISPKGEAASNPEVIARTLRKLKNQPELSEDTIKKAVESLSLELVLTAHPTEITRRTLIHKMVEVNACLKQLDNKDIADYEHNQLMRRLRQLIAQSWHTDEIRKLRPSPVDEAKWGFAVVENSLWQGVPNYLRELNEQLEENLGYKLPVEFVPVRFTSWMGGDRDGNPNVTADITRHVLLLSRWKATDLFLKDIQVLVSELSMVEATPELLALVGEEGAAEPYRYLMKNLRSRLMATQAWLEARLKGEELPKPEGLLTQNEELWEPLYACYQSLQACGMGIIANGDLLDTLRRVKCFGVPLVRIDIRQESTRHTEALGELTRYLGIGDYESWSEADKQAFLIRELNSKRPLLPRNWQPSAETREVLDTCQVIAEAPQGSIAAYVISMAKTPSDVLAVHLLLKEAGIGFAMPVAPLFETLDDLNNANDVMTQLLNIDWYRGLIQGKQMVMIGYSDSAKDAGVMAASWAQYQAQDALIKTCEKAGIELTLFHGRGGSIGRGGAPAHAALLSQPPGSLKGGLRVTEQGEMIRFKYGLPEITVSSLSLYTGAILEANLLPPPEPKESWRRIMDELSVISCDVYRGYVRENKDFVPYFRSATPEQELGKLPLGSRPAKGGPTGGVESLRAIPWIFAWTQNRLMLPAWLGAGTALQKVVEDGKQSELEAMCRDWPFFSTRLGMLEMVFAKADLWLAEYYDQRLVDKALWPLGKELRNLQEEDIKVVLAIANDSHLMADLPWIAESIQLRNIYTDPLNVLQAELLHRSRQAEKEGQEPDPRVEQALMVTIAGIAAGMRNTG fold2_MD_idx002050 test +d-ribulose O=C=O MSMKTLPKERRFEVFSYLPPLSDRQIAAQIEYMIEQGFHPLIEFNEHSNPEEFYWTMWKLPLFDCKSPQQVLDEVRECRSEYGDCYIRVAGFDNIKQCQTVSFIVHRPGRY fold2_MD_idx002053 test +nadph NCCC(O)=N[C@@H](Cc1cnc[nH]1)C(=O)O MQRRRRPPPPTSRLPEGCGGGGGGSEEVEVQFSAGRWGSAAAVSAAAAAATRSTEEEEERLEREHFWKIINAFRYYGTSMHERVNRTERQFRSLPANQQKLLPQFLLHLDKIRKCIDHNQEILLTIVNDCIHMFENKEYGEDGNGKIMPASTFDMDKLKSTLKQFVRDWSETGKAERDACYQPIIKEILKNFPKERWDPSKVNILVPGAGLGRLAWEIAMLGYACQGNEWSFFMLFSSNFVLNRCSEINKYKLYPWIHQFSNNRRSADQIRPIFFPDVDPHSLPPGSNFSMTAGDFQEIYSECNTWDCIATCFFIDTAHNVIDYIDTIWKILKPGGIWINLGPLLYHFENLANELSIELSYEDIKNVVLQYGFKVEVEKESVLSTYTVNDLSMMKYYYECVLFVVRKPQ fold2_WT_idx002054 test +nadph Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSPSKMNATVGSTSEVEQKIRQELALSDEVTTIRRNAPAAVLYEDGLKENKTVISSSGALIAYSGVKTGRSPKDKRIVEEPTSKDEIWWGPVNKPCSERTWSINRERAADYLRTRDHIYIVDAFAGWDPKYRIKVRVVCARAYHALFMTNMLIRPTEEELAHFGEPDFTVWNAGQFPANLHTQDMSSKSTIEINFKAMEMIILGTEYAGEMKKGIFTVMFYLMPVHHNVLTLHSSANQGIQNGDVTLFFGLSGTGKTTLSADPHRLLIGDDEHCWSDHGVFNIEGGCYAKCINLSAEKEPEIFDAIKFGSVLENVIYDEKSHVVDYDDSSITENTRCAYPIDYIPSAKIPCLADSHPKNIILLTCDASGVLPPVSKLTPEQVMYHFISGYTSKMAGTEQGVTEPEPTFSSCFGQPFLALHPIRYATMLATKMSQHKANAYLINTGWTGSSYVSGGKRCPLKYARAILDSIHDGSLANETYETLPIFNLQVPTKVNGVPAELLNPAKNWSQGESKYRGAVTNLANLFVQNFKIYQDRATPDVLAAGPQFE fold2_MD_idx002063 test +nad+ C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MDVRQVLHMKGGAGENSYAMNSFIQRQVISITKPITEAAITALYSGDTVTTRLAIADLGCSSGPNALFAVTELIKTVEELRKKMGRENSPEYQIFLNDLPGNDFNAIFRSLPIENDVDGVCFINGVPGSFYGRLFPRNTLHFIHSSYSLMWLSQVPIGIESNKGNIYMANTCPQSVLNAYYKQFQEDHALFLRCRAQEVVPGGRMVLTILGRRSEDRASTECCLIWQLLAMALNQMVSEGLIEEEKMDKFNIPQYTPSPTEVEAEILKEGSFLIDHIEASEIYWSSCTKDGDGGGSVEEEGYNVARCMRAVAEPLLLDHFGEAIIEDVFHRYKLLIIERMSKEKTKFINVIVSLIRKSD fold2_WT_idx002066 test +isocitrate C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O METKQTKKEAVANLIKRIEHGEVSDEEIRGMMKIQVQKRLKWGYKPTHEQQLAQLVTFAQSLKGMEMAEEVDTLDAELYEIPLPFLHIMCGKTLKFSPGYFKDESTTLDESEVYMMDLYCERAQIKDGQSILDLGCGHGSLTLHVAQKYRGCKVTGITNSVSQKEFIMDQCKKLDLSNVEIILEDVTKFETEITYDRIFAVALIEHMKNYELFLKKVSTWIAQYGLLFVEHHCHKVFAYQYEPLDEDDWYTEYIFPSGTLVMSSSSILLYFQEDVSVVNHWTLSGKHPSLGFKQWLKRLDDNIDEVKEIFESFYGSKEKAMKFITYWRVFCIAHSQMYSTNNGEEWMLSQVLFKKK fold2_WT_idx002073 test +isocitrate CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)C(=O)O MSNDDNVELTDGFHVLIDALKMNDIDTMYGVVGIPITNLARMWQDDGQRFYSFRHEQHAGYAASIAGYIEGKPGVCLTVSAPGFLNGVTSLAHATTNCFPMILLSGSSEREIVDLQQGDAEEMDQMNVARPHCKASFRINSIKDIPIGIARAVRTAVSGRPGGVYVDLPAKLFGQTISVEEANKLLFKPIDPAPAQIPAEDAIARAADLIKNAKRPVIMLGKGAAYAQCDDEIRALVEETGIPFLPMGMAKGLLPDNHPQSAAATRAFALAQCDVCVLIGARLNWLMQHGKGKTWGDELKKYVQIDIQANEMDSNQPIAAPVVGDIKSAVSLLRKALKGAPKADAEWTGALKAKVDGNKAKLAGKMTAETPSGMMNYSNSLGVVRDFMLANPDISLVNEGANALDNTRMIVDMLKPRKRLDSGTWGVMGIGMGYCVAAAAVTGKPVIAVEGDSAFGFSGMELETICRYNLPVTVIIMNNGGIYKGNEADPQPGVISCTRLTRGRYDMMMEAFGGKGYVANTPAELKAALEEAVASGKPCLINAMIDPDAGVESGRIKSLNVVSKVGKK fold2_MD_idx002074 test +isocitrate N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21 MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV fold2_WT_idx002085 test +isocitrate O=C([O-])[C@@H](O)C(=O)[C@H](O)[C@@H](O)COP(=O)([O-])[O-] MSLPMLQVALDNQTMDSAYETTRLIAEEVDIIEVGTILCVGEGVRAVRDLKALYPHKIVLADAKIADAGKILSRMCFEANADWVTVICCADINTAKGALDVAKEFNGDVQIQLTGYWTWEQAQQWRDAGIGQVVYARSRDAQAAGVAWGEADITAIKRLSDMGFKVTVTGGLALEDLPLFKGIPIHVFIAGRSIRDAASPVEAARQFKRSIAELWG fold2_MD_idx002086 test +isocitrate C[C@H](O)[C@@H](O)[C@@H](O)C(=O)COP(=O)(O)O MERNKLARQIIDTCLEMTRLGLNQGTAGNVSVRYQDGMLITPTGIPYEKLTESHIVFIDGNGKHEEGKLPSSEWRFHMAAYQSRPDANAVVHNHAVHCTAVSILNRSIPAIHFMIAAAGGNSIPCAPYATFGTRELSEHVALALKNRKATLLQHHGLIACEVNLEKALWLAHEVEVLAQLYLTTLAITDPVPVLSDEEIAVVLEKFKTYGLRIEE fold2_MD_idx002091 test +isocitrate O=CC[C@H](O)[C@H](O)CO MTDLKASSLRALKLMDLTTLNDDDTDEKVIALCHQAKTPVGNTAAICIYPRFIPIARKTLKEQGTPEIRIATVTNFPHGNDDIDIALAETRAAIAYGADEVDVVFPYRALMAGNEQVGFDLVKACKEACAAANVLLKVIIETGELKDEALIRKASEISIKAGADFIKTSTGKVAVNATPESARIMMEVIRDMGVEKTVGFKPAGGVETAEDAQKYLAIADELFGADWADARHYRFGASSLLASLLKALGHGDGKSASSY fold2_MD_idx002095 test +isocitrate CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)C[C@@](C)(O)CC(=O)O MAAMRKALPRRLVGLASLRAVSTSSMGTLPKRVKIVEVGPREGLQNEKNIVSTPVKIKLIDMLSEAGLSVIETTSFVSPKWVPQMGDHTEVLKGIQKFPGINYPVLTPNLKGFEAAVAAGAKEVVIFGAASELFTKKNINCSIEESFQRFDAILKAAQSANISVRGYVSCALGCPYEGKISPAKVAEVTKKFYSMGCYEISLGDTIGVGTPGIMKDMLSAVMQEVPLAALAVHCHDTYGQALANTLMALQMGVSVVDSSVAGLGGCPYAQGASGNLATEDLVYMLEGLGIHTGVNLQKLLEAGNFICQALNRKTSSKVAQATCKL fold2_MD_idx002101 test +mn2+ CCCCCCC/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MGSPLRFDGRVVLVTGAGAGLGRAYALAFAERGALVVVNDLGGDFKGVGKGSLAADKVVEEIRRRGGKAVANYDSVEEGEKVVKTALDAFGRIDVVVNNAGILRDRSFARISDEDWDIIHRVHLRGSFQVTRAAWEHMKKQKYGRIIMTSSASGIYGNFGQANYSAAKLGLLGLANSLAIEGRKSNIHCNTIAPNAGSRMTQTVMPEDLVEALKPEYVAPLVLWLCHESCEENGGLFEVGAGWIGKLRWERTLGAIVRQKNHPMTPEAVKANWKKICDFENASKPQSIQESTGSIIEVLSKIDSEGGVSANHTSRATSTATSGFAGAIGQKLPPFSYAYTELEAIMYALGVGASIKDPKDLKFIYAGSSDFSCLPTFGVIIGQKSMMGGGLAEIPGLSINFAKVLHGEQYLELYKPLPRAGKLKCEAVVADVLDKGSGVVIIMDVYSYSEKELICHNQFSLFLVGSGGFGGKRTSDKVKVAVAIPNRPPDAVLTDTTSLNQAALYRLSGDWNPLHIDPNFASLAGFDKPILHGLCTFGFSARRVLQQFADNDVSRFKAIKARFAKPVYPGQTLQTEMWKEGNRIHFQTKVQETGDIVISNAYVDLAPTSGTSAKTPSEGGKLQSTFVFEEIGRRLKDIGPEVVKKVNAVFEWHITKGGNIGAKWTIDLKSGSGKVYQGPAKGAADTTIILSDEDFMEVVLGKLDPQKAFFSGRLKARGNIMLSQKLQMILKDYAKL fold2_MD_idx002119 test +mn2+ N=C(O)OP(=O)(O)O MNSVFQGRSLLAEKDFSRAELEYLVDFSIHLKELKKKGIPHHYLEGKNIALLFEKTSTRTRSAFTTAAIDLGAHPEYLGANDIQLGKKESVEDTAIVLGSMFDGIEFRGFSQEVVEDLAKYSGVPVWNGLTDQWHPTQMIADFMTVKENFGRLEGITLVYVGDGRNNMANSLLVTGAILGVNVRICAPKELFPSDEVVNYAKEFAKESGAELMITDDVAKGVKGANVLYTDVWVSMGEEDKFEERVNLLKPYQINMAMLEKTENMDGDLIVLHCLPAFHDTKTQYGEMVAEKFGITEMEITDEVFRSKYGRQFEEAENRMHSIKAIMAATLGNLFIPRV fold2_WT_idx002131 test +mn2+ O=P(O)(O)OC[C@@H](O)[C@@H](O)c1c[nH]c2ccccc12 MERYESLFAQLKERKEGAFVPFVTLGDPGIEQSLKIIDTLIEAGADALELGIPFSDPLADGQTIQNATLRAFAAGVTPAQCFEMLALIRQKHPTIPIGLLMYANLVFNKGIDEFYAQCEKVGVDSVLVADVPVEESAPFRQAALRHNVAPIFICPPNADDDLLRQIASYGRGYTYLLSRAGVTGAENRAALPLNHLVAKLKEYNAAPPLQGFGISAPDQVKAAIDAGAAGAISGSAIVKIIEQHINEPEKMLAALKVFVQPMKAATRS fold2_MD_idx002135 test +nadp+ O=P(O)(O)OC[C@@H](O)[C@@H](O)c1c[nH]c2ccccc12 MERYESLFAQLKERKEGAFVPFVTLGDPGIEQSLKIIDTLIEAGADALELGIPFSDPLADGPTIQNATLRAFAAGVTPAQCFEMLALIRQKHPTIPIGLLMHANLVFNKGIDEFYAQCEKVGVDSVLVADVPVEESAPFRQAALRHNVAPIFICPPNADDDLLRQIASYGRGYTYLLSRAGVTGAENRAALPLNHLVAKLKEYNAAPPLQGFGISAPDQVKAAIDAGAAGAISGSAIVKIIEQHINEPEKMLAALKVFVQPMKAATRS fold2_MD_idx002141 test +isocitrate O=P(O)(O)OC[C@@H](O)[C@@H](O)c1c[nH]c2ccccc12 MERYESLFAQLKERKEGAFVPFVTLGDPGIEQSLKIIDTLIEAGADALELGIPFSDPLADGPTIQNATLRAFAAGVTSAQCFEMLALIRQKHPTIPIGLLMYANLVFNKGIDEFYAQCEKVGVDSVLVADVPVEESAPFRQAALRHNVAPIFICPPNADDDLLRQIASYGRGYTYLLSRAGVTGAENRAALPLNHLVAKLKEYNAAPPLQGFGISAPDQVKAAIDAGAAGAISGSAIVKIIEQHINEPEKMLAALKVFVQPMKAATRS fold2_MD_idx002144 test +isocitrate CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MTERPRDCRPVVRRARTSDVPAIKQLVDTYAGKILLEKNLVTLYEAVQEFWVAEHPDLYGKVVGCGALHVLWSDLGEIRTVAVDPAMTGHGIGHAIVDRLLQVARDLQLQRVFVLTFETEFFARHGFTEIEGTPVTAEVFDEMCRSYDIGVAEFLDLSYVKPNILGNSRMLLVL fold2_WT_idx002149 test +isocitrate N[C@@H](CO)C(=O)O MERYEPLFAQLKERKEGAFVPFVTLGDPGIEQSLKIIDTLIEAGADALELGIPFSDPLADGPTIQNATLRAFAAGVTPAQCFEMLALIRQKHPTIPIGLLMYANLVFNKGIDEFYAQCEKVGVDSVLVADVPVEESAPFRQAALRHNVAPIFICPPNADDDLLRQIASYGRGYTYLLSRAGVTGAENRAALPLNHLVAKLKEYNAAPPLQGFGISAPDQVKAAIDAGAAGAISGSAIVKIIEQHINEPEKMLAALKVFVQPMKAATRS fold2_MD_idx002158 test +isocitrate O=P(O)(O)OC[C@@H](O)[C@@H](O)c1c[nH]c2ccccc12 MERYESLFAQLKERKEGAFVPFVTLGDPGIEQSLKIIDTLIEAGANALELGIPFSDPLADGPTIQNATLRAFAAGVTPAQCFEMLALIRQKHPTIPIGLLMYANLVFNKGIDEFYAQCEKVGVDSVLVADVPVEESAPFRQAALRHNVAPIFICPPNADDDLLRQIASYGRGYTYLLSRAGVTGAENRAALPLNHLVAKLKEYNAAPPLQGFGISAPDQVKAAIDAGAAGAISGSAIVKIIEQHINEPEKMLAALKVFVQPMKAATRS fold2_MD_idx002161 test +isocitrate CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)/C=C/c1ccccc1 MAHDQSLSFEVCRRKPELIRPAKQTPHEFKKLSDVEDQEGLRFQIPVIQFYKHNNESMQERDPVQVIREGIARALVYYYPFAGRLREVDGRKLVVECTGEGVMFIEADADVTLEQFGDALQPPFPCFDQLLFDVPGSGGILDSPLLLIQVTRLKCGSFIFALRLNHTMADAAGIVLFMKAVGEMARGAATPSTLPVWDRHILNARVPPQVTFNHREYEEVKGTIFTPFDDLAHRSFFFGSTEISAMRKQIPPHLRSCSTTIEVLTACLWRCRTLAIKPNPDEEVRMICIVNARSKFNPPLPDGYYGNAFAIPAAVTTAGKLCNNPLGFALELIRKAKREVTEEYMHSVADLMVATGRPHFTVVNTYLVSDVTRAGFGEVDFGWGEAVYGGPAKGGVGVIPGVTSFYIPLRNRQGEKGIVLPICLPSAAMEIFAEALNNTLNGKEIEIAKHFTQSSL fold2_WT_idx002167 test +isocitrate CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccccc1O MAPSVKDQVEPQHAKILAIGTANPPNVYYQEDYPDFLFRVTKNEHRTDLREKFDRICEKSRTRKRYLYLTEEILKANPCIYTYGAPSLDVRQDMLNPEVPKLGQEAALKAIKEWGQPISKITHLIFCTASCVDMPGADFQLVKLLGLNPSVTRTMIYEAGCYAGATVLRLAKDFAENNEGARVLVVCAEITTVFFHGLTDTHLDILVGQALFADGASAVIVGANPEPEIESPLFEIVACRQTIIPNSEHGVVANIREMGFNYYLSGEVPKFVGGNVVDFLTKTFEKVDGKNKDWNSLFFSVHPGGPAIVDQVEEQLGLKEGKLRATRHVLSEYGNMGAPSVHFILDEMRKKSIEEGKATTGEGLEWGVVIGIGPGLTVETAVLRSEFITC fold2_WT_idx002172 test +(r)-2-hydroxyglutarate O=C([O-])[C@@H](O)[C@H](O)C(=O)[O-] MSVRIVDVREITKPISSPIRNAYIDFTKMTTSLVAVVTDVVREGKRVVGYGFNSNGRYGQGGLIRERFASRILEADPKKLLNEAGDNLDPDKVWAAMMINEKPGGHGERSVAVGTIDMAVWDAVAKIAGKPLFRLLAERHGVKANPRVFVYAAGGYYYPGKGLSMLRGEMRGYLDRGYNVVKMRIGGAPIEEDRMRIEAVLEEIGKDAQLAVDANGRFNLETGIAYAKMLRDYPLFWYEEVGDPLDYALQAALAEFYPGPMATGENLFSHQDARNLLRYGGMRPDRDWLQFDCALSYGLCEYQRTLEVLKTHGWSPSRCIPHGGHQMSLNIAAGLGLGGNESYPDLFQPYGGFPDGVRVENGHITMPDLPGIGFEGKSDLYKEMKALAE fold2_MD_idx002177 test +2-oxoglutarate CC(C(=O)O)C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MVFEENSDEVRVITLDHPNKHNPFSRTLETSVKDALARANADDSVRAVVVYGGAERSFSAGGDFNEVKQLSRSEDIEEWIDRVIDLYQAVLNVNKPTIAAVDGYAIGMGFQFALMFDQRLMASTANFVMPELKHGIGCSVGAAILGFTHGFSTMQEIIYQCQSLDAPRCVDYRLVNQVVESSALLDAAITQAHVMASYPASAFINTKRAVNKPFIHLLEQTRDASKAVHKAAFQARDAQGHFKNVLGKKY fold2_WT_idx002178 test +2-oxoglutarate O=C(O)C1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O MRLQPLFVSLALAAPCALLPTASLSAAPAAAARQADTAPVLVTAAQWQQMASEGRRYPWFAKEQARTEATLKKMMKAGIDVPVPRDKGGGRTHEQHKRNYQALLAAGTLYRLTGDRAYVDYARDMLLQYAQLYPTLGPHPEGRGQIPGRVFWQVLNDSVWLVNAIQGYDAIRDALSAEDRNTIESKVFRPMAEFLVSEPKNYDQIHNFATWAVAATGMTGYVLRDQELVEKSLRGSQKDDKFGFLRQIDLLFSPDGYYEEGPYYQRYALAPFLLFANAIERNEPQRKIFARRDGVLLKAVDVLVQSSYGGLFFPINDAILDKGIDTEELVAGIGIAYARTGDDRLLSVAEQQKRLLLSPEGLQVAQALAANKAKPFDYHPMLLRDGPDGDRGGLAILRMNGERGQALVQKDTMQGMGHGHFDKLNWLFYDNGNPVVTDYGAARFLNVEAKRGGIYLAENRSWAKQTVAHNTLVVDEQSHFNGNWKRGEAHAPQVRFFQADADTQIASATMRDAYPGVAFTRTQALLRHPDLGLPVVLDLLQVHGDKAARYDLPLHFNGHIVTTGFEAEHFPSQRPVLGKDNGYQHLWLDARSKPGSEPRSLAWLLDGRFYTYRFGSSAPAQALLVESGANDPEFNLRREPALLQRVDGQKDVTFFSVLEPHGEYNGTAEYVHGADSRIREIVRTRGSDAEVIELRLASGARIALGVADNSATTSEHSVTVDGHVYRWNGSHARLDRSKGDGK fold2_MD_idx002184 test +2-oxoglutarate N=c1nc(O)c2c([nH]1)NCC([C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)=N2 MSTEGGGRRCQAQVSRRIAFSASHRLYSKFLSDEENLKLFGKCNNPNGHGHNYKVVVTVHGEIDPATGMVMNLADLKKYMEEAIMQPLDHKNLDMDVPYFADVVSTTENVAVYIWDNLQKVLPVGVLYKVKVYETDNNIVVYKGE fold2_MD_idx002185 test +isocitrate N=C(O)c1cccnc1 MARTKQTARKSTGGKAPRKQLASKAARKSAPVSTGIKKPHRYRPGTVALREIRKFQKSTDLLIRKLPFQRLVREIAQEYKTDLRFQSQAVLALQEAAEAYLVGLFEDTNLCAIHAKRVTIMPKDIQLARRIRGERS fold2_WT_idx002187 test +nadp+ O=C([O-])COP(=O)([O-])[O-] MELTTRTLPARKHIALVAHDHCKQMLMSWVERHQPLLEQHVLYATGTTGNLISRATGMNVNAMLSGPMGGNQQVGALISEGKIDVLIFFWDPLNAVPHDPDVKALLRLATVWNIPVATNVATADFIIQSPHFNDAVDILIPDYQRYLADRLK fold2_MD_idx002188 test +mg2+ CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O MATSTETISSLAQPFVHLENPINSPLVKETIRPRNDTTITPPPTQWSYLCHPRVKEVQDEVDGYFLENWKFPSFKAVRTFLDAKFSEVTCLYFPLALDDRIHFACRLLTVLFLIDDVLEHMSFADGEAYNNRLIPISRGDVLPDRTKPEEFILYDLWESMRAHDAELANEVLEPTFVFMRAQTDRARLSIHELGHYLEYREKDVGKALLSALMRFSMGLRLSADELQDMKALEANCAKQLSVVNDIYSYDKDEEASRTGHKEGAFLCSAVKVLAEESKLGIPATKRVLWSMTREWETVHDEIVAEKIASPDGCSEAAKAYMKGLEYQMSGNEQWSKTTRRYN fold2_MD_idx002198 test +nadph N[C@@H](CO)C(=O)O MDGPVAEHAKQEPFHVVTPLLESWALSQVAGMPVFLKCENVQPSGSFKIRGIGHFCQEMAKKGCRHLVCSSGGNAGIAAAYAARKLGIPATIVLPESTSLQVVQRLQGEGAEVQLTGKVWDEANLRAQELAKRDGWENVPPFDHPLIWKGHASLVQELKAVLRTPPGALVLSVGGGGLLAGVVAGLLEVGWQHVPIIAMETHGAHCFNAAITAGKLVTLPDITSVAKSLGAKTVAARALECMQVCKIHSEVVEDTEAVSAVQQLLDDERMLVEPACGAALAAIYSGLLRRLQAEGCLPPSLTSVVVIVCGGNNINSRELQALKTHLGQV fold2_MD_idx002204 test +nadp+ C[C@@H](O)[C@H](N)C(=O)O MDGPVAEHAKQEPFHVVTPLLESWALSQVAGMPVFLKCENVQPSGSFKIRGIGHFCQEMAKKGCRHLVCSSAGNAGIAAAYAARKLGIPATIVLPESTSLQVVQRLQGEGAEVQLTGKVWDEANLRAQELAKRDGWENVPPFDHPLIWKGHASLVQELKAVLRTPPGALVLAVGGGGLLAGVVAGLLEVGWQHVPIIAMETHGAHCFNAAITAGKLVTLPDITSVAKALGAKTVAARALECMQVCKIHSEVVEDTEAVSAVQQLLDDERMLVEPACGAALAAIYSGLLRRLQAEGCLPPSLTSVVVIVCGGNNINSRELQALKTHLGQV fold2_MD_idx002213 test +nadp+ CC(=O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MSTPSIVIASARTAVGSFNGAFANTPAHELGATVISAVLERAGVAAGEVNEVILGQVLPAGEGQNPARQAAMKAGVPQEATAWGMNQLCGSGLRAVALGMQQIATGDASIIVAGGMESMSMAPHCAHLAGGVKMGDFKMIDTMIKDGLTDAFYGYHMGTTAENVAKQWQLSRDEQDAFAVASQNKAEAAQKDGRFKDEIVPFIVKGRKGDITVDADEYIRHGATLDSMAKLRPAFDKEGTVTAGNASGLNDGAAAALLMSEAEASRRGIQPLGRIVSWATVGVDPKVMGTGPIPASRKALERAGWKIGDLDLVEANEAFAAQACAVNKDLGWDPSIVNVNGGAIAIGHPIGASGARILNTLLFEMKRRGARKGLATLCIGGGMGVAMCIESL fold2_WT_idx002221 test +nadp+ N=C(NCCC[C@H](N)C(=O)O)N[C@@H](CC(=O)O)C(=O)O MASEARGDKLWGGRFSGSTDPIMEKLNSSIAYNQRLSEVDIQGSMAYAKALEKAGILTKTELEKILSGLEKISEEWSKGVFVVKQSDEDIHTANERRLKELIGDIAGKLHTGRSRNDQVVTDLKLFMKNSLSIISTHLLQLIKTLVERAAIEIDVILPGYTHLQKAQPIRWSQFLLSHAVALTRDSERLGEVKKRINVLPLGSGALAGNPLDIDREMLRSELEFASISLNSMDAISERDFVVEFLSFATLLMIHLSKMAEDLIIYSTSEFGFLTLSDAFSTGSSLMPQKKNPDSLELIRSKAGRVFGRLASILMVLKGLPSTYNKDLQEDKEAVFDVVDTLTAVLQVATGVISTLQISKENMEKALTPEMLATDLALYLVRKGVPFRQAHTASGKAVHLAETKGITINKLSLEDLKSISPQFSSDVSQVFNFVNSVEQYTALAGTAKSSVTTQIEQLRELMKKQKEQA fold2_MD_idx002226 test +nadp+ CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MADTKAKLTLNGDTAVELDVLKGTLGQDVIDIRTLGSKGVFTFDPGFTSTASCESKITFIDGDEGILLHRGFPIDQLATDSNYLEVCYILLNGEKPTQEQYDEFKTTVTRHTMIHEQITRLFHAFRRDSHPMAVMCGITGALAAFYHDSLDVNNPRHREIAAFRLLSKMPTMAAMCYKYSIGQPFVYPRNDLSYAGNFLNMMFSTPCEPYEVNPILERAMDRILILHADHEQNASTSTVRTAGSSGANPFACIAAGIASLWGPAHGGANEAALKMLEEISSVKHIPEFVRRAKDKNDSFRLMGFGHRVYKNYDPRATVMRETCHEVLKELGTKDDLLEVAMELENIALNDPYFIEKKLYPNVDFYSGIILKAMGIPSSMFTVIFAMARTVGWIAHWSEMHSDGMKIARPRQLYTGYEKRDFKSDIKR fold2_WT_idx002227 test +isocitrate N[C@@H](CCSC[C@H](N)C(=O)O)C(=O)O MQEKDASSQGFLPHFQHFATQAIHVGQDPEQWTSRAVVPPISLSTTFKQGAPGQHSGFEYSRSGNPIRNCLEKAVAALDGAKYCLAFASGLAATVTITHLLKAGDQIICMDDVYGGTNRYFRQVASEFGLKISFVDCSKIKLLEAAITPETKLVWIETPTNPTQKVIDIEGCAHIVHKHGDIILVVDNTFMSPYFQRPLALGADISMYSATKYMNGHSDVVMGLVSVNCESLHNRLRFLQNSLGAVPSPIDCYLCNRGLKTLHVRMEKHFKNGMAVAQFLESNPWVEKVIYPGLPSHPQHELVKRQCTGCTGMVTFYIKGTLQHAEIFLKNLKLFTLAESLGGFESLAELPAIMTHASVLKNDRDVLGISDTLIRLSVGLEDEEDLLEDLDQALKAAHPPSGSHS fold2_MD_idx002242 test +isocitrate OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O MNIKKFAKQATVLTFTTALLAGGATQAFAKETNQKPYKETYGISHITRHDMLQIPEQQKNEKYQVPEFDSSTIKNISSAKGLDVWDSWPLQNADGTVANYHGYHIVFALAGDPKNADDTSIYMFYQKVGETSIDSWKNAGRVFKDSDKFDANDSILKDQTQEWSGSATFTSDGKIRLFYTDFSGKHYGKQTLTTAQVNVSASDSSLNINGVEDYKSIFDGDGKTYQNVQQFIDEGNYSSGDNHTLRDPHYVEDKGHKYLVFEANTGTEDGYQGEESLFNKAYYGKSTSFFRQESQKLLQSDKKRTAELANGALGMIELNDDYTLKKVMKPLIASNTVTDEIERANVFKMNGKWYLFTDSRGSKMTIDGITSNDIYMLGYVSNSLTGPYKPLNKTGLVLKMDLDPNDVTFTYSHFAVPQAKGNNVVITSYMTNRGFYADKQSTFAPSFLLNIKGKKTSVVKDSILEQGQLTVNK fold2_WT_idx002243 test +nadp+ N[C@H](CC(=O)O)C(=O)O MKTIGILGGMGPLATAELFRRIVIKTPAKRDQEHPKVIIFNNPQIPDRTAYILGKGEDPRPQLIWTAKRLEECGADFIIMPCNTAHAFVEDIRKAIKIPIISMIEETAKKVKELGFKKAGLLATTGTIVSGVYEKEFSKYGVEIMTPTEDEQKDVMRGIYEGVRAGNLKLGRELLLKTAKILEERGAECIIAGCTEVSVVLKQDDLKVPLIDPMDVIAEVAVKVALEK fold2_MD_idx002255 test +nadp+ N[C@@H](CCC(=O)O)C(=O)O MDNRPIGVMDSGLGGLSVVRVIQQKLPNEEVIFVGNQGHFPYGTKDQAEVRQLALSIGAFLLKHDVKMMVVACNTATAAALPALQAALPIPVIGVIEPGARAALAQDKKGPIGVIATTATTTAGAYPATIERLAPGTPVIAKATQPMVEIVEHGQTGTAKAQEVVSEQLMTFKEHPVKTLIMGCTHFPFLAPEISKAVGPTVALVDPAKETVATAKSWLEQHQAMGNHAHPNYHLYSTGNLPDLRAGVNKWLLSGHFDLGTAQIEEGD fold2_MD_idx002266 test +6-phospho-d-gluconate CC(O)=N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O MTSTGRFTLPSEENFAEKTKELAELWGADAIRNSDGTHLDEAVLALGKKIYNAYFPTRAHNEWITLHMDETPQVYLLTDRILAESDTVDIPLMESFFAEQLKPNRDADPHKYWEVVDRTTGEVVDSANWTLDADEDTVHVSGVAAWHEYTVSFLAYIIWDPVEMYNHLTNDWGDKEHEIPFDIYHPATRKFVFDTFEQWLKDSPQTDVVRFTTFFYQFTLLFDEKRREKVVDWFGCACTVSPRALDDFEAKYGYRLRPEDFVDGGAYNSAWRVPRKAQRDWIDFLSGFVRENVKQLADMSHAAGKEAMMFLGDQWIGTEPYKDGFDELGLDAVVGSIGDGTTTRMIADIPGVKYTEGRFLPYFFPDTFYEGNDPSIEGLDNWRKARRAILRSPISRMGYGGYLSLAAKFPKFVDTVTHIANEFRDIHDRTGGVAAEGELNVAILNSWGKMRSWMAFTVAHALPNKQTYSYYGILESLSGMRVNVRFISFDDVLAHGIDSDIDVIINGGPVDTAFTGGDVWTNPKLVETVRAWVRGGGAFVGVGEPSSAPRFQTGRFFQLADVIGVDEERYQTLSVDKYFPPVVPDHFITADVPVDPAAREAWEQAGYRIPLSGCGGGQSIKPLGGIDFGEPVLNTYPVNENVTLLRADGGQVQLATNDYGKGRGVYISGLPYSAANARLLERVLFYASHNEDKYAAWSSSNPECEVAHFPEQGLYCVINNTDQPQKTTVTLADGTTEDFDLPDSGIAWREA fold2_WT_idx002269 test +6-phospho-d-gluconate O=C[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@H](O)CO MTRPVTLSEPHFSQHTLNKYASLMAQGNGYLGLRASHEEDYTRQTRGMYLAGLYHRAGKGEINELVNLPDVVGMEIAINGEVFSLSHEAWQRELDFASGELRRNVVWRTSNGSGYTIASRRFVSADQLPLIALEITITPLDADASVLISTGIDATQTNHGRQHLDETQVRVFGQHLMQGSYTTQDGRSDVAISCCCKVSGDVQQCYTAKERRLLQHTSAQLHAGETMTLQKLVWIDWRDDRQAALDEWGSASLRQLEMCAQQSYDQLLAASTENWRQWWQKRRITVNGGEAHDQQALDYALYHLRIMTPAHDERSSIAAKGLTGEGYKGHVFWDTEVFLLPFHLFSDPTVARSLLRYRWHNLPGAQEKARRNGWQGALFPWESARSGEEETPEFAAINIRTGLRQKVASAQAEHHLVADIAWAVIQYWQTTGDESFIAHEGMALLLETAKFWISRAVRVNDRLEIHDVIGPDEYTEHVNNNAYTSYMARYNVQQALNIARQFGCSDDAFIHRAEMFLKELWMPEIQPDGVLPQDDSFMAKPAINLAKYKAAAGKQTILLDYSRAEVNEMQILKQADVVMLNYMLPEQFSAASCLANLQFYEPRTIHDSSLSKAIHGIVAARCGLLTQSYQFWREGTEIDLGADPHSCDDGIHAAATGAIWLGAIQGFAGVSVRDGELHLNPALPEQWQQLSFPLFWQGCELQVTLDAQRIAIRTSAPVSLRLNGQLITVAEESVFCLGDFILPFNGTATKHQEDE fold2_WT_idx002273 test +6-phospho-d-gluconate OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MTRPVTLSEPHFSQHTLNKYASLMAQGNGYLGLRASHEEDYTRQTRGMYLAGLYHRAGKGEINELVNLPDVVGMEIAINGEVFSLSHEAWQRELDFASGELRRNVVWRTSNGSGYTIASRRFVSADQLPLIALEITITPLDADASVLISTGIDATQTNHGRQHLDETQVRVFGQHLMQGSYTTQDGRSDVAISCCCKVSGDVQQCYTAKERRLLQHTSAQLHAGETMTLQKLVWIDWRDDRQAALDEWGSASLRQLEMCAQQSYDQLLAASTENWRQWWQKRRITVNGGEAHDQQALDYALYHLRIMTPAHDERSSIAAKGLTGEGYKGHVFWDTEVFLLPFHLFSDPTVARSLLRYRWHNLPGAQEKARRNGWQGALFPWESARSGEEETPEFAAINIRTGLRQKVASAQAEHHLVADIAWAVIQYWQTTGDESFIAHEGMALLLETAKFWISRAVRVNDRLEIHDVIGPDEYTEHVNNNAYTSYMARYNVQQALNIARQFGCSDDAFIHRAEMFLKELWMPEIQPDGVLPQDDSFMAKPAINLAKYKAAAGKQTILLDYSRAEVNEMQILKQADVVMLNYMLPEQFSAASCLANLQFYEPRTIHDSSLSKAIHGIVAARCGLLTQSYQFWREGTEIDLGADPHSCDDGIHAAATGAIWLGAIQGFAGVSVRDGELHLNPALPEQWQQLSFPLFWQGCELQVTLDAQRIAIRTSAPVSLRLNGQLITVAEESVFCLGDFILPFNGTATKHQEDE fold2_WT_idx002274 test +6-phospho-d-gluconate O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MAEKVLVTGGAGYIGSHTVLELLEAGYLPVVIDNFHNAFRGGGSLPESLRRVQELTGRSVEFEEMDILDQGALQRLFKKYSFMAVIHFAGLKAVGESVQKPLDYYRVNLTGTIQLLEIMKAHGVKNLVFSSSATVYGNPQYLPLDEAHPTGGCTNPYGKSKFFIEEMIRDLCQADKTWNAVLLRYFNPTGAHASGCIGEDPQGIPNNLMPYVSQVAIGRREALNVFGNDYDTEDGTGVRDYIHVVDLAKGHIAALRKLKEQCGCRIYNLGTGTGYSVLQMVQAMEKASGKKIPYKVVARREGDVAACYANPSLAQEELEWTAALGLDRMCEDLWRWQKQNPSGFGTQA fold2_MD_idx002275 test +6-phospho-d-gluconate OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO MTRPVTLSEPHFSQHTLNKYASLMAQGNGYLGLRASHEEDYTRQTRGMYLAGLYHRAGKGEINELVNLPDVVGMEIAINGEVFSLSHEAWQRELDFASGELRRNVVWRTSNGSGYTIASRRFVSADQLPLIALEITITPLDADASVLISTGIDATQTNHGRQHLDETQVRVFGQHLMQGSYTTQDGRSDVAISCCCKVSGDVQQCYTAKERRLLQHTSAQLHAGETMTLQKLVWIDWRDDRQAALDEWGSASLRQLEMCAQQSYDQLLAASTENWRQWWQKRRITVNGGEAHDQQALDYALYHLRIMTPAHDERSSIAAKGLTGEGYKGHVFWDTEVFLLPFHLFSDPTVARSLLRYRWHNLPGAQEKARRNGWQGALFPWESARSGEEETPEFAAINIRTGLRQKVASAQAEHHLVADIAWAVIQYWQTTGDESFIAHEGMALLLETAKFWISRAVRVNDRLEIHDVIGPDEYTEHVNNNAYTSYMARYNVQQALNIARQFGCSDDAFIHRAEMFLKELWMPEIQPDGVLPQDDSFMAKPAINLAKYKAAAGKQTILLDYSRAEVNEMQILKQADVVMLNYMLPEQFSAASCLANLQFYEPRTIHDSSLSKAIHGIVAARCGLLTQSYQFWREGTEIDLGADPHSCDDGIHAAATGAIWLGAIQGFAGVSVRDGELHLNPALPEQWQQLSFPLFWQGCELQVTLDAQRIAIRTSAPVSLRLNGQLITVAEESVFCLGDFILPFNGTATKHQEDE fold2_WT_idx002275 test +6-phospho-d-gluconate OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O MTRPVTLSEPHFSQHTLNKYASLMAQGNGYLGLRASHEEDYTRQTRGMYLAGLYHRAGKGEINELVNLPDVVGMEIAINGEVFSLSHEAWQRELDFASGELRRNVVWRTSNGSGYTIASRRFVSADQLPLIALEITITPLDADASVLISTGIDATQTNHGRQHLDETQVRVFGQHLMQGSYTTQDGRSDVAISCCCKVSGDVQQCYTAKERRLLQHTSAQLHAGETMTLQKLVWIDWRDDRQAALDEWGSASLRQLEMCAQQSYDQLLAASTENWRQWWQKRRITVNGGEAHDQQALDYALYHLRIMTPAHDERSSIAAKGLTGEGYKGHVFWDTEVFLLPFHLFSDPTVARSLLRYRWHNLPGAQEKARRNGWQGALFPWESARSGEEETPEFAAINIRTGLRQKVASAQAEHHLVADIAWAVIQYWQTTGDESFIAHEGMALLLETAKFWISRAVRVNDRLEIHDVIGPDEYTEHVNNNAYTSYMARYNVQQALNIARQFGCSDDAFIHRAEMFLKELWMPEIQPDGVLPQDDSFMAKPAINLAKYKAAAGKQTILLDYSRAEVNEMQILKQADVVMLNYMLPEQFSAASCLANLQFYEPRTIHDSSLSKAIHGIVAARCGLLTQSYQFWREGTEIDLGADPHSCDDGIHAAATGAIWLGAIQGFAGVSVRDGELHLNPALPEQWQQLSFPLFWQGCELQVTLDAQRIAIRTSAPVSLRLNGQLITVAEESVFCLGDFILPFNGTATKHQEDE fold2_WT_idx002276 test +6-phospho-d-gluconate O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 MSNYHVAVLAFPFATHAGLLLGLVQRLANALPNVTFTFFNTSKSNSSLFTTPHDNNIKPFNISDGVPEGYVVGKGGIEALIGLFFKSAKENIQNAMAAAVEESGKKITCVMADAFMWFSGEIAEELSVGWIPLWTSAAGSLSVHVYTDLIRENVEAQGIAGREDEILTFIPGFAELRLGSLPSGVVSGDLESPFSVMLHKMGKTIGKATALPVNSFEELDPPIVEDLKSKFNNFLNVGPFNLTTPPPSANITDEYGCIAWLDKQEPGSVAYIGFGTVATPPPNELKAMAEALEESKTPFLWSLKDLFKSFFPEGFLERTSEYGKIVSWAPQVQVLSHGSVGVFINHCGWNSVLESIAAGVPVICRPFFGDHQLNAWMVEKVWKIGVKIEGGVFTKDGTMLALDLVLSKDKRNTELKQQIGMYKELALNAVGPSGSSAENFKKLVDIITSCN fold2_WT_idx002277 test +2-deoxy-6-phospho-d-gluconate O=C(CO)COP(=O)(O)O MAPRKFFVGGNWKMNGDKKSLGELIHTLNGAKLSADTEVVCGAPSIYLDFARQKLDAKIGVAAQNCYKVPKGAFTGEISPAMIKDIGAAWVILGHPERRHVFGESDELIGQKVAHALAEGLGVIACIGEKLDEREAGITEKVVFEQTKAIADNVKDWSKVVLAYDPVWAIGTGKTATPQQAQEVHEKLRGWLKSHVSDAVAQSTRIIYGGSVTGGNCKELASQHDVDGFLVGGASLKPEFVDIINAKH fold2_MD_idx002281 test +d-galactose COc1cc(C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O MNMSCKFEIVLLVSWWLLLVLVFGVESSMFSEFDRLDFPKHFIFGASSCAYQVEGAAFEDGRTLSTFDIAAHSGHLPGNGDITSDEYHKYKEDVELMVETGLDAYRFSISWSRLIPNGRGPVNPKGLEYYNNLVNALLTKGTQPHVTLLHSDLPQALRDEYGGLFISPKFIDDFVAYADVCFREFGDRVLHWTTFNEANFLAFGDENTPASALYLSAHHLLLAHASATRLYRENYQASQRGFIGINVYAYDFIPETNTEVDVIAAKRARDFFIGWFVQPLMNGEYPLTMRKNGGPRLPKFTPNETELLTGSYDFIGLNYYTAKTVKDDPVMLTVEPRNYYTDQGLISSYLGNIDPYQGHPFFNTPWGLHDVLQQFKQVYGNPPVYIHENGEVGDHDADYDKLINDIPRVEYLQGHIRAVLDAVRNGSNVKGYFVWSFLDMYELMYGTKFTFGLYYIDFNDPKLTRHPKLSQKWYSRFLKGEKASTKASIHTPNEAETHTYFY fold2_WT_idx002284 test +d-xylose O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1 MCPSFLVTLLLLQLSSLVVVLVVWAEQLPEFNVRRDDFPSNFVFGAGTSALQVEGAIAEDGKTPNIWDVDSHMGHMPDKSTTDIACDSYHRYKEDVKIMSDIGLEAYRFSIAWTRILPYGRGFINPKGVEYYNNLIDTLLEHGIQPHATIYHIDHPQILEDEYGGWLSPRMIEDFTTYADVCFREFGDRVSHWTTINEPNIISLGAYDSGQIPPHRCTPPGAYNCTAGNSSVEPYKAMHHFLLAHASAVQIYRTKYQAKQKGLIGLNVYGFWCAPQTNSRADIEATKRATAFYTGWAADPLVFGDYPIIMKENVGSRLPSFTKNESELVKGSFDFIGLNHYFVFYIQDDPEEITTPISLRNFDSDMRVKASVKPGDSGDPSGLKNLLRYFKDNYGNPPVYVHENGFGSPQNETLDDDMGRIRYISGYIGSMLEAIKNGSDTRGYFVWSFMDAFEILSGYQTRYGIVHVDFDDKSLKRQLKPSAQWYSNFIKKKNTTEDEISYSSQ fold2_WT_idx002287 test +nadp+ O=C(CO)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MYQDLIRNELNEAAETLANFLKDDANIHAIQRAAVLLADSFKAGGKVLSCGNGGSHCDAMQFAEELTGRYRENRPGYPAIAISDVSHISCVGNDFGFNDIFSRYVEAVGREGDVLLGISTSGNSANVIKAIAAAREKGMKVITLTGKDGGKMAGTADIEIRVPHFGYADRIQEIHIKVIHILIQLIEKEMVK fold2_MD_idx002293 test +nadph OCC(O)CO MLLKNAVQLICYPDRIGNNLKDLYTVVDTHLSEAIGGLHILPFFPSNADGGFSPLTHKEVDPKVGTWDDIEAFTAKYDLCVDLTVNHISDESPEFTDFIANGFDSEYADLFVHVDKFGEISPDDMAKIHIRKEKEPFREVTLSDGTKTRVWCTFTEQQIDLNYESDLAYQLMESYIGFLTSKGVNLLRLDAFGYTTKRIGTSCFLVEPEVYQILDWVNQVALKHGAECLPEVHDHTSYQYAISRRNMHPYGFALPPLLLYSLLDANSTYLKNWLRMCPRNMVTVLDTHDGICIPDVEGVLPDEKIKVLIDNIDARSADPIMRRSAANIHSVGAIYQLTCTFYDALMQNDDAYIAARAIQFFTPGIPQVYYVGLLAGCNDHELMEQSGELRDINRHYYTLEEVEQDIQKPVVQRLLSLMKFRSNYPAFDGHFELNYSNNSSVAMAWRHGDYYCHLFVDLNFKTVKVTYTDVETGETRHLEC fold2_WT_idx002308 test +nadh O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MTHIRFDYSKALSFFGEHELTYLRDAVKVAHHSLHEKTGVGNDFLGWLDLPVNYDKEEFARIQKAAAKIQADSDVLLVIGIGGSYLGARAAIEMLHHSFYNALPKEKRNTPQIIFVGNNISSTYMKEVMDLLEGKDFSINVISKSGTTTEPAIAFRIFRKLLEEKYGKEEARKRIYATTDRARGALKTLATAEGYETFIIPDDVGGRYSVLTAVGLLPIAVSGANIEEMMKGAAQAREDFSSSELEENAAYQYAAIRNILYNKGKTIELLINYEPALQYFAEWWKQLFGESEGKDQKGIFPASANFSTDLHSLGQYIQEGRRDLFETVLKVEKPRHDLVIEAEENDLDGLNYLAGKTVDFVNTKAFEGTLLAHTDGGVPNLVITLPELNEYTFGYLVYFFEKACAMSGYLLGVNPFDQPGVEAYWVNMFALLGKPGYEEKKAELEKRLK fold2_MD_idx002309 test +nadp+ CC/C=C/CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MALAAARRVLLQAGSRLGRRGAVDGARRFSNKRVLVEKEGEAGIAVMKFKNPPVNSLSLEFLTEFVISLEKLENDKSIRGVILTSERPGIFSAGLDLMEMYGRNPAHYAEYWKAVQELWLRLYLSNLTLISAINGASPAGGCLMALTCEYRIMADNSKYTIGLNESLLGIVAPFWLKDNYVNTIGHRAAERALQLGTLFPPAEALKVGLVDEVVPEDQVHSKARSVMAKWFTIPDHSRQLTKSMMRKATADNLIKQREADIQNFTSFISRDSIQKSLHVYLEKLKQKKG fold2_MD_idx002315 test +nadp+ CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H]2C[C@H]1OO2 MPNYKLLYFNMRGRAEIIRYIFAYLDIKYEDHRIEQADWPKIKPTLPFGKIPVLEVEGLTLHQSLAIARYLTKNTDLAGKTELEQCQVDAVVDTLDDFMSLFPWAEENQDLEERTFNDLLTRQAPHLLKDLDTYLGDKEWFIGNYVTWADFYWDICSTTLLVLKPDLLGIYPRLVSLRNKVQAIPAISAWILKRPQTKL fold2_MD_idx002317 test +(s)-indan-1-ol O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O MVKIVTVKTQAYQDQKPGTSGLRKRVKVFQSSANYAENFIQSIISTVEPAQRQEATLVVGGDGRFYMKEAIQLIARIAAANGIGRLVIGQNGILSTPAVSCIIRKIKAIGGIILAASHNPGGPNGDFGIKFNISNGGPAPEAITDKIFQISKTIEEYAVCPDLKVDLGVLGKQQFDLENKFKPFTVEIVDSVEAYATMLRSIFDFSALKELLSGPNRLKIRIDAMHGVVGPYVKKILCEELGAPANSAVNCVPLEDFGGHHPDPNLTYAADLVETMKSGEHDFGAAFDGDGDRNMILGKHGFFVNPSDSVAVIAANIFSIPYFQQTGVRGFARSMPTSGALDRVASATKIALYETPTGWKFFGNLMDASKLSLCGEESFGTGSDHIREKDGLWAVLAWLSILATRKQSVEDILKDHWQKYGRNFFTRYDYEEVEAEGANKMMKDLEALMFDRSFVGKQFSANDKVYTVEKADNFEYSDPVDGSISRNQGLRLIFTDGSRIVFRLSGTGSAGATIRLYIDSYEKDVAKINQDPQVMLAPLISIALKVSQLQERTGRTAPTVIT fold2_MD_idx002322 test +benzene dihydrodiol O=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O MSEKYIVTWDMLQIHARKLASRLMPSEQWKGIIAVSRGGLVPGALLARELGIRHVDTVCISSYDHDNQRELKVLKRAEGDGEGFIVIDDLVDTGGTAVAIREMYPKAHFVTIFAKPAGRPLVDDYVVDIPQDTWIEQPWDMGVVFVPPISGR fold2_WT_idx002323 test +5alpha-androstane-3alpha,17beta-diol O=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O MPREYEFAEKILFTEEEIRTRIMEVAKRIADDYKGKGLRPYVNPLVLISVLKGSFMFTADLCRALSDFNVPVRMEFICVSSYGEGVTSSGQVRMLLDTRHSIEGHHVLIVEDIVDTALTLNYLYHMYFTRRPASLKTVVLLDKREGRRVPFSADYVVANIPNAFVIGYGLDYDDTYRELRDIVVLRPEVYAEREAARQKKQRAIGSADTDRDAKREFHSKY fold2_WT_idx002333 test +9alpha,11beta-prostaglandin f2 CC(C)=CCOP(=O)(O)OP(=O)(O)O MSIDLKSRFLQVYDSLKSDLIHDPAFEFDDDSRNWVERMLDYNVPGGKLNRGLSVVDSYKLLKQEELTEDEVFLACALGWCIEWLQAYFLVLDDIMDESHTRRGQPCWFRLPKVGMIAVNDGVVLRNHIPRILKKHFRGKAYYADLLDLFNEVEFQTASGQMIDLITTLFGQKELSKYSLSTHQRIVKFKTAYYSFYLPVACALLMFGENLDDHVQVKDVLVEMGTYFQVQDDYLDCFGSPEVIGKIGTDIEDFKCSWLVVKALELADEQQKKLLNENYGRKDPASVAKVKELYHTLNLQGVFEDYENKSHEKIIKSIETHPSKAVQEVLKSFLGKIFKRQK fold2_WT_idx002336 test +4-chlorobenzaldehyde C=C(C)CCOP(=O)(O)OP(=O)(O)O MEAKIDELINNDPVWSSQNESLISKPYNHILLKPGKNFRLNLIVQINRVMNLPKDQLAIVSQIVELLHNSSLLIDDIEDNAPLRRGQTTSHLIFGVPSTINTANYMYFRAMQLVSQLTTKEPLYHNLITIFNEELINLHRGQGLDIYWRDFLPEIIPTQEMYLNMVMNKTGGLFRLTLRLMEALSPSSHHGHSLVPFINLLGIIYQIRDDYLNLKDFQMSSEKGFAEDITEGKLSFPIVHALNFTKTKGQTEQHNEILRILLLRTSDKDIKLKLIQILEFDTNSLAYTKNFINQLVNMIKNDNENKYLPDLASHSDTATNLHDELLYIIDHLSEL fold2_WT_idx002340 test +estradiol-17beta N[C@@H](CCC(=O)O)C(=O)O MELKNKKWTDEEFFKQREEVLKQWPTGKEVDLQEAVDYLKKVPTEKNFADKLVRAKEAGITLAQPRAGVALLDEHINLLRYLQDEGGADLLPSTIDAYTYQNRYEECEIGIKESEKAGRSLLNGFPGVNHGVKGCRKVLESVNLPLQARHGTPDSRLLAEIIHAGGWTSNEGGGISYNIPYAKSVPIDKCLKDWQYCDRLVGFYEEQGVHINREPFGPLTGTLVPPSMSNAVGITEALLAAEQGVKNITVGYGECGNMLQDIAALRCLEEQTNEYLKAYGYNDVFVTTVFHQWMGGFPQDESKAFGVIVTATTIASLAGATKVIVKTPHEAIGIPTKEANASGIKATKMALNMLEGQRMPMSKELETEMAIIKAETKCILDKMFELGKGDLAVGTVKAFETGVMDIPFGPSKYNAGKMMPVRDNLGCVRYLEFGNVPFTEELKNYNRERLAERAKFEGREVSFQMVIDDIFAVGKGRLIGRPENK fold2_MD_idx002344 test +17alpha,20alpha-dihydroxypregn-4-en-3-one CC1=C2N=C(C=C3N=C(C(C)=C4N[C@@](C)([C@@H]5N=C1[C@](C)(CCC(O)=NC[C@@H](C)OP(=O)(O)O[C@H]1[C@@H](O)[C@@H]([n+]6c[nH]c7cc(C)c(C)cc76)O[C@@H]1CO)[C@H]5CC(=N)O)[C@@](C)(CC(=N)O)[C@@H]4CCC(=N)[O-])[C@@](C)(CC(=N)O)[C@@H]3CCC(=N)[O-])C(C)(C)[C@@H]2CCC(=N)[O-].[CH2-][C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O.[Co+3] MEKKTIVLGVIGSNCHAVGNKILDHSFTNAGFNVVNIGVLSSQEDFINAAIETKADLICVSSLYGQGEIDCKGLREKCDEAGLKGIKLFVGGNIVVGKQNWPDVEQRFKAMGFDRVYPPGTSPETTIADMKEVLGVE fold2_MD_idx002346 test +nad+ CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C MAEQLVEAPAYARTLDRAVEYLLSCQKDEGYWWGPLLSNVTMEAEYVLLCHILDRVDRDRMEKIRRYLLHEQREDGTWALYPGGPPDLDTTIAAYVALKYIGMSRDEEPMQKALRFIQSQGGIESSRVFTRMWLALVGEYPWEKVPMVPPEIMFLGKRMPLNIYEFGSWARATVVALSIVMSRQPVFPLPERARVPELYETDVPPRRRGAKGGGGWIFDALDRALHGYQKLSVHPFRRAAEIRALDWLLERQAGDGSWGGIQPPWFYALIALKILDMTQHPAFIKGWEGLELYGVELDYGGWMFQASISPVWDTGLAVLALRAAGLPADHDRLVKAGEWLLDRQITVPGDWAVKRPNLKPGGFAFQFDNVYYPDVDDTAVVVWALNTLRLPDERRRRDAMTKGFRWIVGMQSSNGGWGAYDVDNTSDLPNHIPFCDFGEVTDPPSEDVTAHVLECFGSFGYDDAWKVIRRAVEYLKREQKPDGSWFGRWGVNYLYGTGAVVSALKAVGIDTREPYIQKALDWVEQHQNPDGGWGEDCRSYEDPAYAGKGASTPSQTAWALMALIAGGRAESEAARRGVQYLVETQRPDGGWDEPYYTGTGFPGDFYLGYTMYRHVFPTLALGRYKQAIERR fold2_MD_idx002354 test +isatin O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1 MPPYTVVYFPVRGRCAALRMLLADQGQSWKEEVVTVETWQEGSLKASCLYGQLPKFQDGDLTLYQSNTILRHLGRTLGLYGKDQQEAALVDMVNDGVEDLRCKYISLIYTNYEAGKDDYVKALPGQLKPFETLLSQNQGGKTFIVGDQISFADYNLLDLLLIHEVLAPGCLDAFPLLSAYVGRLSARPKLKAFLASPEYVNLPINGNGKQ fold2_WT_idx002357 test +4-chlorobenzaldehyde O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1 MAAKPVLYYFNGRGKMESIRWLLAAAGVEFEEVFLETREQYEKLLQSGILMFQQVPMVEIDGMKLVQTRAILNYIAGKYNLYGKDLKERALIDMYVGGTDDLMGFLLSFPFLSAEDKVKQCAFVVEKATSRYFPAYEKVLKDHGQDFLVGNRLSWADIHLLEAILMVEEKKSDALSGFPLLQAFKKRISSIPTIKKFLAPGSKRKPISDDKYVETVRRVLRMYYDVKPH fold2_WT_idx002359 test +21-dehydrocortisol C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O MMIRGIRGATTVERDTEEEILQKTKQLLEKIIEENHTKPEDVVQMLLSATPDLHAVFPAKAVRELSGWQYVPVTAMQEMDVTGGLKKCIRVMMTVQTDVPQDQIRHVYLEKVVVLRPDLSLTKNTEL fold2_MD_idx002367 test +d-fructose O=P([O-])([O-])OP(=O)([O-])[O-] MSQDENIVKAVEESAEPAQVILGEDGKPLSKKALKKLQKEQEKQRKKEERALQLEAEREAREKKAAAEDTAKDNYGKLPLIQSRDSDRTGQKRVKFVDLDEAKDSDKEVLFRARVHNTRQQGATLAFLTLRQQASLIQGLVKANKEGTISKNMVKWAGSLNLESIVLVRGIVKKVDEPIKSATVQNLEIHITKIYTISETPEALPILLEDASRSEAEAEAAGLPVVNLDTRLDYRVIDLRTVTNQAIFRIQAGVCELFREYLATKKFTEVHTPKLLGAPSEGGSSVFEVTYFKGKAYLAQSPQFNKQQLIVADFERVYEIGPVFRAENSNTHRHMTEFTGLDMEMAFEEHYHEVLDTLSELFVFIFSELPKRFAHEIELVRKQYPVEEFKLPKDGKMVRLTYKEGIEMLRAAGKEIGDFEDLSTENEKFLGKLVRDKYDTDFYILDKFPLEIRPFYTMPDPANPKYSNSYDFFMRGEEILTGAQRIHDHALLQERMKAHGLSPEDPGLKDYCDGFSYGCPPHAGGGIGLERVVMFYLDLKNIRRASLFPRDPKRLRP fold2_MD_idx002384 test +dimethylglyoxal N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MGKISLYGLDASPPTRACLLTLKALDLPFEFVFVNLFEKENFSEDFSKKNPQHTVPLLQDDDACIWDSHAIMAYLVEKYAPSDELYPKDLLQRAKVDQLMHFESGVIFESALRRLTRPVLFFGEPTLPRNQVDHILQVYDFVETFLDDHDFVAGDQLTIADFSIVSTITSIGVFLELDPAKYPKIAAWLERLKELPYYEEANGKGAAQFVELLRSKNFTIVS fold2_WT_idx002388 test +nad+ N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MSQPKPILYYDERSPPVRSCLMLIKLLDIDVELRFVNLFKGEQFQKDFLALNPQHSVPTLVHGDLVLTDSHAILIHLAEKFDEGGSLWPQEHAERMKVLNLLLFECSFLFRRDSDFMSATVRQGFANVDVAHHERKLTEAYIIMERYLENSDFMAGPQLTLADLSIVTTLSTVNLMFPLSQFPRLRRWFTAMQQLDAYEANCSGLEKLRQTMESVGSFQFPSSSAVVTEKVE fold2_WT_idx002395 test +sn-glycerol 3-phosphate O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1 MSSGKHLAKGSPKPVLPDDGVLRLYSMRFCPYAQRAHLVLNAKNVPYHSVYINLTEKPEWLVEVSPLLKVPALQLVAEKGEPSLIESLIIAEYLDDKYPENPLLPKDPLKRAQDKILLERFSSITSAFINILVQGTGLEDYWTALDIFEEELTKRGTPYFGGNKPGFVDYMIWPWFERLSVIELKLQKEYNFNESRFPKITKWIALLKADSVVQSFYATPEQHNEFWRTRKAGNANYDLLA fold2_WT_idx002396 test +oxaloacetate N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MSSGKHLAKGSPKPVLPDDGVLRLYSMRFCPYAQRAHLVLNAKNVPYHSVYINLTEKPEWLVEVSPLLKVPALQLVAEKGEPSLIESLIIAEYLDDKYPENPLLPKDPLKRAQDKILLERFSSITSAFINILVQGTGLEDYWTALDIFEEELTKRGTPYFGGNKPGFVDYMIWPWFERLSVIELKLQKEYNFNESRFPKITKWIALLKADSVVQSFYATPEQHNEFWRTRKAGNANYDLLA fold2_WT_idx002397 test +l-malate NCC(=O)O MPSPRPVLLRGARAALLLLLPPRLLARPSLLLRRSLSAASCPPISLPAAASRSSMDGAGAEEVLAPLRLAVRQQGDLVRKLKEDKAPQVDVDKAVAELKARKRVLEAKELALQPKDDIVDRAKMEDTLKRRFFYDQAFAIYGGVSGLYDFGPVGCALKNNIIQTWRQHFIQEEQILEIDCTMLTPEPVLKTSGHVDKFADFMVKDVKNGECFRADHLLKAHLQKLMSDKKCSVEKKSEMESVLAQLDNYGQQELADLFVNYNVKSPITGNDLSPPVSFNLMFKTFIGPGGNMPGYLRPETAQGIFLNFKQLLEFNQGKLPFAAAQIGNSFRNEISPRSGLIRVREFTMAEIEHFVDPSEKDHPKFQNVADLHLYLYSAKAQVSGQSARKMRLGDAVEQGVINNTVLGYFIGRIYLYLTKVGISPDKLRFRQHMENEMAHYACDCWDAESKTSYGWIEIVGCADRSCYDLSCHARATKVPLVAEKPLKEPKTVNVVQFEPSKGAIGKAYKKDAKLVMEYLAICDECYITEMEMLLNEKGEFTIETEGKTFQLTKDMINVKRFQKTLYVEEVVPNVIEPSFGLGRIMYTVFEHTFHVREGDEQRTFFSFPAVVAPFKCSVLPLSQNQEFMPFVKELSEALTRHGVSHKVDDSSGSIGRRYARTDEIGVAFGVTIDFDTVNKTPHTATLRDRDSMRQIRAEISELPSIVQDLANGNITWADVEARYPLFEGQETGKKETIEE fold2_MD_idx002401 test +3-ethylmalate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MLKIFNTLTRQKEEFKPIHAGEVGMYVCGITVYDLCHIGHGRTFVAFDVVARYLRFLGYKLKYVRNITDIDDKIIKRANENGESFVALVDRMIAEMHKDFDALNILRPDMEPRATHHIAEIIELTEQLIAKGHAYVADNGDVMFDVPTDPTYGVLSRQDLDQLQAGARVDVVDDKRNPMDFVLWKMSKEGEPSWPSPWGAGRPGWHIECSAMNCKQLGNHFDIHGGGSDLMFPHHENSIAQSTCAHDGQYVNYWMHSGMVMVDREKMSKSLGNFFTVRDVLKYYDAETVRYFLMSGHYRSQLNYSEENLKQARAALERLYTALRGTDKTVAPAGGEAFEARFIEAMDDDFNTPEAYSVLFDMAREVNRLKAEDMAAANAMASHLRKLSAVLGLLEQEPEAFLQSGAQADDSEVAEIEALIQQRLDARKAKDWAAADAARDRLNEMGIVLEDGPQGTTWRRK fold2_MD_idx002404 test +mg2+ N=C(N)NCCC[C@H](N)C(=O)O MDGLVAQCSARLLQQEKEIKSLTAEIDRLKNCGHLEDSPSLDQLREENLKLKYRLNILQRSLQAEKRRRPTKNMININSRLQDVFGCAIKAAYPDLDNPPLVVTPSQQPKFGDYQCNSAMGISQMLKAKEQKVNPRGIAENITKHLPNNEYIDRVEIAGPGFINVHLRKDFVSEQLTNLLVNGIQLPALGENKKVIVDFSSPNIAKEMHVGHLRSTIIGESMSRLFEFAGYDVLRLNHVGDWGTQFGMLIAHLQDQFPDYLTVSPPIGDLQAFYKESKKRFDTEEEFKKRAYQCVVSLQSKDPDFIKAWNLICDVSRAEFNKIYDALDITLIERGESFYQDRMKDIVKEFEDKGYVQVDDGRKIVFVPGCSIPLTIVKSDGGFTYDTSDLAAIKQRLFEEKANKIIYVVDNGQAVHFQTIFAAAQMIGWYDPKVTQVTHVGFGVVLGEDKKKFKTRSGETVRLVDLLGEGLKRSMDKLKEKERDKVLTEEELTAAQTSIAYGCIKYADLSHNRLNDYIFSFDKMLDDRGNTAAYLLYAFTRIRSIARLANVDEEMLQKAARETKIVLDHEKEWKLGRCILRFPEILQKMLDDLFLHTLYDYIYELATTFTEFYDSCYCVEKDRQTGKVLKVNMWRMLLCEAVAAVMAKGFDILGIKPVQRM fold2_MD_idx002414 test +3-hydroxy-3-methyl-2-oxobutanoate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MTKPIVFSGAQPSGELTIGNYMGALRQWVNMQDDYHCIYCIVDQHAITVRQDAQKLRKATLDTLALYLACGIDPEKSTIFVQSHVPEHAQLGWALNCYTYFGELSRMTQFKEKSARYAENINAGLFDYPVLMAADILLYQTNLVPVGEDQKQHLELSRDIAQRFNALYGEIFKVPEPFIPKSGARVMSLLEPTKKMSKSDDNRNNVIGLLEDPKSVVKKIKRAVTDSDEPPVVRYDVQNKAGVSNLLDILSAVTGQSIPELEKQFEGKMYGHLKGEVADAVSGMLTELQERYHRFRNDEAFLQQVMKDGAEKASAHASRTLKAVYEAIGFVAKP fold2_MD_idx002427 test +3-phospho-d-glycerate CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS MSQTHKHAIPANIADRCLINPEQYETKYKQSINDPDTFWGEQGKILDWITPYQKVKNTSFAPGNVSIKWYEDGTLNLAANCLDRHLQENGDRTAIIWEGDDTSQSKHISYRELHRDVCRFANTLLDLGIKKGDVVAIYMPMVPEAAVAMLACARIGAVHSVIFGGFSPEAVAGRIIDSSSRLVITADEGVRAGASIPLKKNVDDALKNPNVTSVEHVIVLKRTGSDIDWQEGRDLWWRDLIEKASPEHQPEAMNAEDPLFILYTSGSTGKPKGVLHTTGGYLVYAATTFKYVFDYHPGDIYWCTADVGWVTGHSYLLYGPLACGATTLMFEGVPNWPTPARMCQVVDKHQVNILYTAPTAIRALMAEGDKAIEGTDRSSLRILGSVGEPINPEAWEWYWKKIGKEKCPVVDTWWQTETGGFMITPLPGAIELKAGSATRPFFGVQPALVDNEGHPQEGATEGNLVITDSWPGQARTLFGDHERFEQTYFSTFKNMYFSGDGARRDEDGYYWITGRVDDVLNVSGHRLGTAEIESALVAHPKIAEAAVVGIPHAIKGQAIYAYVTLNHGEEPSPELYAEVRNWVRKEIGPLATPDVLHWTDSLPKTRSGKIMRRILRKIAAGDTSNLGDTSTLADPGVVEKLLEEKQAIAMPS fold2_MD_idx002444 test +nad+ Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSQTHKHAIPANIADRCLINPEQYETKYKQSINDPDTFWGEQGKILDWITPYQKVKNTSFAPGNVSIKWYEDGTLNLAANCLDRHLQENGDRTAIIWEGDDTSQSKHISYRELHRDVCRFANTLLDLGIKKGDVVAIYMPMVPEAAVAMLACARIGAVHSVIFGGFSPEAVAGRIIDSSSRLVITADEGVRAGESIPLKKNVDDALKNPNVTSVEHVIVLKRTGSDIDWQEGRDLWWRDLIEKASPEHQPEAMNAEDPLFILYTSGSTGKPKGVLHTTGGYLVYAATTFKYVFDYHPGDIYWCTADVGWVTGHSYLLYGPLACGATTLMFEGVPNWPTPARMCQVVDKHQVNILYTAPTAIRALMAEGDKAIEGTDRSSLRILGSVGEPINPEAWEWYWKKIGKEKCPVVDTWWQTETGGFMITPLPGAIELKAGSATRPFFGVQPALVDNEGHPQEGATEGNLVITDSWPGQARTLFGDHERFEQTYFSTFKNMYFSGDGARRDEDGYYWITGRVDDVLNVSGHRLGTAEIESALVAHPKIAEAAVVGIPHAIKGQAIYAYVTLNHGEEPSPELYAEVRNWVRKEIGPLATPDVLHWTDSLPKTRSGKIMRRILRKIAAGDTSNLGDTSTLADPGVVEKLLEEKQAIAMPS fold2_MD_idx002445 test +nad+ [C-]#N MSRELMVQDSGDTIGNTPLVLLRNISKGLDARIAVKVEYLNPSCSVKDRIAKSMVDEAEKAGTIVPGKTVLVEGTSGNLGIALAHIGKIRGYKVILVMPATMSVERRAMLRAYGAEVILSDPAEGHPGVIKKVEMLVDKLPNAHCLDQFSNPANPAAHYRTTGPEIWRQTEGKVDIVCFGVGSSGTVTGVGRYLREQNPNIEIYPVEPYESSVLSGLPRGPHKIQGIGAGIVPGNVDRSLFTEILRIKSDDAMQMARRLADEEAILGGISSGANVVAAVELASRPENKGKLIVTTVNSFAERYFTTELYSDVLNEVSQLTFSSDDEAMGIAKKYLGL fold2_WT_idx002448 test +nad+ Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSQTHKHAIPANIADRCLINPEQYETKYKQSINDPDTFWGEQGKILDWITPYQKVKNTSFAPGNVSIKWYEDGTLNLAANCLDRHLQENGDRTAIIWEGDDTSQSKHISYRELHRDVCRFANTLLDLGIKKGDVVAIYMPMVPEAAVAMLACARIGAVHSVIFGGFSPEAVAGRIIDSSSRLVITADEGVRAGRSIPLKKNVDDALKNPNVTSVEHVIVLKRTGSDIDWQEGRDLWWRDLIEKASPEHQPEAMNAEDPLFILYTSGSTGKPKGVLHTTGGYLVYAATTFKYVFDYHPGDIYWCTADVGWVTGHSYLLYGPLACGATTLMFEGVPNWPTPARMCQVVDKHQVNILYTAPTAIRALMAEGDKAIEGTDRSSLRILGSVGEPINPEAWEWYWKKIGKEKCPVVDTWWQTETGGFMITPLPGAIELKAGSATRPFFGVQPALVDNEGHPQEGATEGNLVITDSWPGQARTLFGDHERFEQTYFSTFKNMYFSGDGARRDEDGYYWITGRVGDVLNVSGHRLGTAEIESALVAHPKIAEAAVVGIPHAIKGQAIYAYVTLNHGEEPSPELYAEVRNWVRKEIGPLATPDVLHWTDSLPKTRSGKIMRRILRKIAAGDTSNLGDTSTLADPGVVEKLLEEKQAIAMPS fold2_MD_idx002450 test +l-lactate O=C[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MKTSNTKTPKPVLIAGPCVIESLENLRSIAIKLQPLANNERLDFYFKASFDKANRTSLESYRGPGLEKGLEMLQTIKDEFGYKILTDVHESYQASVAAKVADILQIPAFLCRQTDLIVEVSQTNAIVNIKKGQFMNPKDMQYSVLKALKTRDSSIQSPTYETALKNGVWLCERGSSFGYGNLVVDMRSLKIMREFAPVIFDATHSVQMPGGANGKSSGDSSFPPILPRAAAAVGIDGLFAETHIDPKNALSDGANMLKPDELEHLVTDMLKIQNLF fold2_WT_idx002467 test +l-lactate [Mn+2] MASSSSFTYYCPPSSSPVWSEPLYSLRPEHARERLQDDSVETVTSIEQAKVEEKIQEVFSSYKFNHLVPRLVLQREKHFHYLKRGLRQLTDAYECLDASRPWLCYWILHSLELLDEPIPQIVATDVCQFLELCQSPDGGFGGGPGQYPHLAPTYAAVNALCIIGTEEAYNVINREKLLQYLYSLKQPDGSFLMHVGGEVDVRSAYCAASVASLTNIITPDLFEGTAEWIARCQNWEGGIGGVPGMEAHGGYTFCGLAALVILKKERSLNLKSLLQWVTSRQMRFEGGFQGRCNKLVDGCYSFWQAGLLPLLHRALHAQGDPALSMSHWMFHQQALQEYILMCCQCPAGGLLDKPGKSRDFYHTCYCLSGLSIAQHFGSGAMLHDVVMGVPENVLQPTHPVYNIGPDKVIQATTHFLQKPVPGFEECEDAVTSDPATD fold2_WT_idx002469 test +ammonium sulfate N MTTNYIFVTGGVVSSLGKGIAAASLAAILEARGLNVTIMKLDPYINVDPGTMSPIQHGEVFVTEDGAETDLDLGHYERFIRTKMSRRNNFTTGRIYSDVLRKERRGDYLGATVQVIPHITNAIKERVLEGGEGHDVVLVEIGGTVGDIESLPFLEAIRQMAVEIGREHTLFMHLTLVPYMAASGEVKTKPTQHSVKELLSIGIQPDILICRSDRAVPANERAKIALFCNVPEKAVISLKDVDSIYKIPGLLKSQGLDDYICKRFSLNCPEANLSEWEQVIFEEANPVSEVTIGMVGKYIELPDAYASVIEALKHGGLKNRVSVNIKLIDSQDVETRGVEILKGLDAILVPGGFGYRGVEGMITTARFARENNIPYLGICLGMQVALIDYARHVANMENANSTEFVPDCKYPVVALITEWRDENGNVEVRSEKSDLGGTMRLGAQQCQLVDDSLVRQLYNAPTIVERHRHRYEVNNMLLKQIEDAGLRVAGRSGDDQLVEIIEVPNHPWFVACQFHPEFTSTPRDGHPLFAGFVKAASEFQKRQAK fold2_MD_idx002477 test +d-glucose O=Cc1ccccc1 MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPLQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNNSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP fold2_MD_idx002493 test +d-xylose O=C(O)CCC(=O)C(=O)O MGYTLWNDQIVKDEEVKIDKEDRGYQFGDGVYEVVKVYNGEMFTVNEHIDRLYASAEKIRITIPYTKDKFHQLLHELVEKNELNTGHIYFQVTRGTSPRAHQFPENTVKPVIIGYTKENPRPLENLEKGVKATFVEDIRWLRCDIKSLNLLGAVLAKQEAHEKGCYEAILHRNNTVTEGSSSNVFGIKDGILYTHPANNMILKGITRDVVIACANEINMPVKEIPFTTHEALKMDELFVTSTTSEITPVIEIDGKLIRDGKVGEWTRKLQKQFETKIPKPLHI fold2_WT_idx002499 test +o2 OCc1ccccc1 MKAAVVEQFKEPLKIKEVEKPTISYGEVLVRIKACGVCHTDLHAAHGDWPVKPKLPLIPGHEGVGIVEEVGPGVTHLKVGDRVGIPALYSACGHCDYCLSGQETLCEHQKNAGYSVDGGYAEYCRAAADYVVKIPDNLSFEEAAPIFCAGVTTYKALKVTGAKPGEWVAIYGIGGLGHVAVQYAKAMGLNVVAVDIGDEKLELAKELGADLVVNPLKEDAAKFMKEKVGGVHAAVVTAVSKPAFQSAYNSIRRGGACVLVGLPPEEMPIPIFDTVLNGIKIIGSIVGTRKDLQEALQFAAEGKVKTIIEVQPLEKINEVFDRMLKGQINGRVVLTLEDK fold2_MD_idx002504 test +o2 NCCCC[C@H](N)C(=O)O MVSLMFFSSASPLCSSPSKIPKASLDFEMKKLGGSTKLVRNVNLEKLKNNYLFPEINRRELEHIEKHPNVQLISLGTGDTTEPIPEQITSHMSNFAHGLSTVEGYRGYGLEQGNKTLRKAIAETFYRDLHVKSNEVFVSDGAQSDISRLQLLLGSNVTIAVQDPTFPAYIDSSVIIGQTGHFHEKTKKYQNVVYMPCGPNNSFFPDLAMTPRTDVIFFCSPNNPTGYVASRKQLHQLVDFAKTNGSIIIFDSAYAAFIEDGSPRSIYEIPGAREVAIEVSSFSKFAGFTGVRLGWSIIPDELLYSNGFPIINDFHRIVTTSFNGASNIAQAGGLACLSSGGLKEIRSVNNYYKENRKILMDTLVSLGLKVYGGVNAPYLWVHFKGSKSWDVFNEILENTHIITVPGSGFGPGGEEYLRISGFGRRDHIVEASKRLQNFFNTRTKHFTYLSSTSNTN fold2_WT_idx002504 test +1,4-benzoquinone N[C@@H](CCCC(=O)O)C(=O)O MNYARFITAASAARNPSPIRTMTDILSRGPKSMISLAGGLPNPNMFPFKTAVITVENGKTIQFGEEMMKRALQYSPSAGIPELLSWLKQLQIKLHNPPTIHYPPSQGQMDLCVTSGSQQGLCKVFEMIINPGDNVLLDEPAYSGTLQSLHPLGCNIINVASDESGIVPDSLRDILSRWKPEDAKNPQKNTPKFLYTVPNGNNPTGNSLTSERKKEIYELARKYDFLIIEDDPYYFLQFNKFRVPTFLSMDVDGRVIRADSFSKIISSGLRIGFLTGPKPLIERVILHIQVSTLHPSTFNQLMISQLLHEWGEEGFMAHVDRVIDFYSNQKDAILAAADKWLTGLAEWHVPAAGMFLWIKVKGINDVKELIEEKAVKMGVLMLPGNAFYVDSSAPSPYLRASFSSASPEQMDVAFQVLAQLIKESL fold2_WT_idx002506 test +glycolate CC(C)C(=O)C(=O)O MAAAALGQIWARKLLSVPWLLCGPRRYASSSFKAADLQLEMTQKPHKKPGPGEPLVFGKTFTDHMLMVEWNDKGWGQPRIQPFQNLTLHPASSSLHYSLQLFEGMKAFKGKDQQVRLFRPWLNMDRMLRSAMRLCLPSFDKLELLECIRRLIEVDKDWVPDAAGTSLYVRPVLIGNEPSLGVSQPTRALLFVILCPVGAYFPGGSVTPVSLLADPAFIRAWVGGVGNYKLGGNYGPTVLVQQEALKRGCEQVLWLYGPDHQLTEVGTMNIFVYWTHEDGVLELVTPPLNGVILPGVVRQSLLDMAQTWGEFRVVERTITMKQLLRALEEGRVREVFGSGTACQVCPVHRILYKDRNLHIPTMENGPELILRFQKELKEIQYGIRAHEWMFPV fold2_WT_idx002512 test +glycolate OC1CCCCC1 MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPWQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNYSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP fold2_MD_idx002512 test +glycolate COc1ccc(CO)cc1 MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPWQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNYSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP fold2_MD_idx002516 test +glycolate O=C(O)C(=O)COP(=O)(O)O MAQIFNFSSGPAMLPAEVLKQAQQELRDWNGLGTSVMEVSHRGKEFIQVAEEAEKDFRDLLNVPSNYKVLFCHGGGRGQFAAVPLNILGDKTTADYVDAGYWAASAIKEAKKYCTPNVFDAKVTVDGLRAVKPMREWQLSDNAAYMHYCPNETIDGIAIDETPDFGADVVVAADFSSTILSRPIDVSRYGVIYAGAQKNIGPAGLTIVIVREDLLGKANIACPSILDYSILNDNGSMFNTPPTFAWYLSGLVFKWLKANGGVAEMDKINQQKAELLYGVIDNSDFYRNDVAKANRSRMNVPFQLADSALDKLFLEESFAAGLHALKGHRVVGGMRASIYNAMPLEGVKALTDFMVEFERRHG fold2_WT_idx002518 test +glycolate N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPWQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNYSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP fold2_MD_idx002518 test +glyoxylate C[C@@H](N)C(=O)O MIYDFTTKISRKNLGSLKWDLMYSQNPEVGNEVVPLSVADMEFKNPPELIEGLKKYLDETVLGYTGPTEEYKKTVKKWMKDRHQWDIETDWIINTAGVVPAVFNAVREFTKPGDGVIIITPVYYPFFMAIKNQERKIIECELLEKDGYYTIDFEKLEKLSKDKNNKALLFCSPHNPVGRVWKKDELQKIKDIVLKSDLMLWSDEIHFDLIMPGYEHTVFQSIDEQLADKTITFTAPSKTFNIAGMGMSNIIIKNPDIRERFTKSRDITSGMPFTTLGYKACEICYKECGKWLDGCIKVIDKNQRIVKDFFEVNHPEIKAPLIEGTYLQWIDFRALKMDHKAMEEFMIHKAQIFFDEGYIFGDGGIGFERINLAAPSSVIQESLERLNKALKDLKNRHLK fold2_WT_idx002520 test +2-hydroxyoctanoate CC(=O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MHYLPVAIVTGATRGIGKAICQKLFQKGLSCIILGATKESIERTAIDRGQLQSGLSYQRQCAIAIDFKKWPHWLDYESYDGIEYFKDRPPLKQKYSTLFDPCNKWSNNERRYYVNLLINCAGLTQESLSVRTTASQIQDIMNVNFMSPVTMTNICIKYMMKSQRRWPELSGQSARPTIVNISSILHSGKMKVPGTSVYSASKAALSRFTEVLAAEMEPRNIRCFTISPGLVKGTDMIQNLPVEAKEMLERTIGASGTSAPAEIAEEVWSLYSRTALET fold2_MD_idx002527 test +beta-d-glucose CCCC(=O)C(=O)[O-] MNYARFITAASAARNPSPIRTMTDILSRGPKSMISLAGGLPNPNMFPFKTAVITVENGKTIQFGEEMMKRALQYSPSAGIPELLSWLKQLQIKLHNPPTIHYPPSQGQMDLCVTSGSQQGLCKVFEMIINPGDNVLLDEPAYSGTLQSLHPLGCNIINVASDESGIVPDSLRDILSRWKPEDAKNPQKNTPKFLYTVPNGNNPTGNSLTSERKKEIYELARKYDFLIIEDDPYYFLQFNKFRVPTFLSMDVDGRVIRADSFSKIISSGLRIGFLTGPKPLIERVILHIQVSTLHPSTFNQLMISQLLHEWGEEGFMAHVDRVIDFYSNQKDAILAAADKWLTGLAEWHVPAAGMFLWIKVKGINDVKELIEEKAVKMGVLMLPGNAFYVDSSAPSPYLRASFSSASPEQMDVAFQVLAQLIKESL fold2_WT_idx002534 test +beta-d-glucose O=C(O)C(=O)Cc1ccc(O)cc1 MNYARFITAASAARNPSPIRTMTDILSRGPKSMISLAGGLPNPNMFPFKTAVITVENGKTIQFGEEMMKRALQYSPSAGIPELLSWLKQLQIKLHNPPTIHYPPSQGQMDLCVTSGSQQGLCKVFEMIINPGDNVLLDEPAYSGTLQSLHPLGCNIINVASDESGIVPDSLRDILSRWKPEDAKNPQKNTPKFLYTVPNGNNPTGNSLTSERKKEIYELARKYDFLIIEDDPYYFLQFNKFRVPTFLSMDVDGRVIRADSFSKIISSGLRIGFLTGPKPLIERVILHIQVSTLHPSTFNQLMISQLLHEWGEEGFMAHVDRVIDFYSNQKDAILAAADKWLTGLAEWHVPAAGMFLWIKVKGINDVKELIEEKAVKMGVLMLPGNAFYVDSSAPSPYLRASFSSASPEQMDVAFQVLAQLIKESL fold2_WT_idx002536 test +beta-d-glucose N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSEKMVAIMKTKPGYGAELVEVDVPKPGPGEVLIKVLATSICGTDLHIYEWNEWAQSRIKPPQIMGHEVAGEVVEIGPGVEGIEVGDYVSVETHIVCGKCYACRRGQYHVCQNTKIFGVDTDGVFAEYAVVPAQNIWKNPKSIPPEYATLQSPLGNAVDTVLAGPISGKSVLITGAGPLGLLGIAVAKASGAYPVIVSEPSDFRRELAKKVGADYVINPFEEDVVKEVMDITDGNGVDVFLEFSGAPKALEQGLQAVTPAGRVSLLGLYPGKVTIDFNNLIIFKALTIYGITGRHLWETWYTVSRLLQSGKLNLDPIITHKYKGFDKYEEAFELMRAGKTGKVVFMLK fold2_MD_idx002538 test +beta-d-glucose C[C@@H](O)[C@H](N)C(=O)O MILVTGALGQIGTELVLALQEKYGNDKIIASDLKEPENYHCKFEKCDIRDIETYERINNENKIEIVYHLAAILSAAGEKNPELCHDVNYNGLENVLKTAKKYNQKLFCPSSIAVFGPDVPKEMTPQNVELNPKTVFGITKVKGEELCDTYFKEHGIDVRGIRYPGLISWKHKPSGGTTDYAVEMYFDAVESGKYECFVNRNTRLPMMFMDDAIRATLELMDAPLDSLNYHSNYNLSSMSFSAEELEKEISAHVDFNCLYKPDYRQDIADTWPISINDDDARKDWGWEPKFDISKMTEEMITNLRRLNE fold2_MD_idx002546 test +beta-d-glucose C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O MILMIDNYDSFTYNLVQYLGELGEELVVKRNDSITIDEIEELSPDFLMISPGPCSPDEAGISLEAIKHFAGKIPIFGVCLGHQSIAQVFGGDVVRAERLMHGKTSDIEHDGKTIFEGLKNPLVATRYHSLIVKPETLPSCFTVTAQTKEGEIMAIRHNDLPIEGVQFHPESIMTSFGKEMLRNFIETYRKEVIA fold2_WT_idx002547 test +beta-d-glucose N MILMIDNYDSFTYNLVQYLGELGEELVVKRNDSITIDEIEELSPDFLMISPGPCSPDEAGISLEAIKHFAGKIPIFGVCLGHQSIAQVFGGDVVRAERLMHGKTSDIEHDGKTIFEGLKNPLVATRYHSLIVKPETLPSCFTVTAQTKEGEIMAIRHNDLPIEGVQFHPESIMTSFGKEMLRNFIETYRKEVIA fold2_WT_idx002549 test +isovanillyl alcohol Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSRRLNNILEHISIQGNDGETVRAVKRDVAMAALTNQFTMSVESMRQIMTYLLYEMVEGLEGRESTVRMLPSYVYKADPKRATGVFYALDLGGTNFRVLRVACKEGAVVDSSTSAFKIPKYALEGNATDLFDFIASNVKKTMETRAPEDLNRTVPLGFTFSFPVEQTKVNRGVLIRWTKGFSTKGVQGNDVIALLQAAFGRVSLKVNVVALCNDTVGTLISHYFKDPEVQVGVIIGTGSNACYFETASAVTKDPAVAARGSALTPINMESGNFDSKYRFVLPTTKFDLDIDDASLNKGQQALEKMISGMYLGEIARRVIVHLSSINCLPAALQTALGNRGSFESRFAGMISADRMPGLQFTRSTIQKVCGVDVQSIEDLRIIRDVCRLVRGRAAQLSASFCCAPLVKTQTQGRATIAIDGSVFEKIPSFRRVLQDNINRILGPECDVRAVLAKDGSGIGAAFISAMVVNDK fold2_WT_idx002561 test +d-galactose C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 MGWSCLVTGAGGLLGQRIVRLLVEEKELKEIRALDKAFRPELREEFSKLQNRTKLTVLEGDILDEPFLKRACQDVSVVIHTACIIDVFGVTHRESIMNVNVKGTQLLLEACVQASVPVFIYTSSIEVAGPNSYKEIIQNGHEEEPLENTWPTPYPYSKKLAEKAVLAANGWNLKNGDTLYTCALRPTYIYGEGGRFLSASINEALNNNGILSSVGKFSTVNPVYVGNVAWAHILALRALRDPKKAPSVRGQFYYISDDTPHQSYDNLNYILSKEFGLRLDSRWSLPLTLMYWIGFLLEVVSFLLSPIYSYQPPFNRHTVTLSNSVFTFSYKKAQRDLAYKPLYSWEEAKQKTVEWVGSLVDRHKETLKSKTQ fold2_MD_idx002568 test +d-galactose C[C@H](O)C(=O)C1=Nc2c(O)nc(=N)[nH]c2NC1 MEGGLGRAVCLLTGASRGFGRTLAPLLASLLSPGSVLVLSARNDEALRQLEAELGAERSGLRVVRVPADLGAEAGLQQLLGALRELPRPKGLQRLLLINNAGSLGDVSKGFVDLSDSTQVNNYWALNLTSMLCLTSSVLKAFPDSPGLNRTVVNISSLCALQPFKGWALYCAGKAARDMLFQVLALEEPNVRVLNYAPGPLDTDMQQLARETSVDPDMRKGLQELKAKGKLVDCKVSAQKLLSLLEKDEFKSGAHVDFADK fold2_MD_idx002572 test +d-galactose O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-] MSGASSSEQNNNSYETKTPNLRMSEKKCSWASYMTNSPTLIVMIGLPARGKTYVSKKLTRYLNWIGVPTKVFNLGVYRREAVKSYKSYDFFRHDNEEAMKIRKQCALVALEDVKAYLTEENGQIAVFDATNTTRERRDMILNFAEQNSFKVFFVESVCDDPDVIAANILEVKVSSPDYPERNRENVMEDFLKRIECYKVTYRPLDPDNYDKDLSFIKVINVGQRFLVNRVQDYIQSKIVYYLMNIHVQPRTIYLCRHGESEFNLLGKIGGDSGLSVRGKQFAQALRKFLEEQEITDLKVWTSQLKRTIQTAESLGVPYEQWKILNEIDAGVCEEMTYAEIEKRYPEEFALRDQEKYLYRYPGGESYQDLVQRLEPVIMELERQGNVLVISHQAVMRCLLAYFLDKGADELPYLRCPLHTIFKLTPVAYGCKVETIKLNVEAVNTHRDKPTNNFPKNQTPVRMRRNSFTPLSSSNTIRRPRNYSVGSRPLKPLSPLRAQDMQEGAD fold2_WT_idx002572 test +d-galactose Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MKRIGVLTSGGDSPGMNAAIRSVVRKAIYHGVEVYGVYHGYAGLIAGNIKKLEVGDVGDIIHRGGTILYTARCPEFKTEEGQKKGIEQLKKHGIEGLVVIGGDGSYQGAKKLTEHGFPCVGVPGTIDNDIPGTDFTIGFDTALNTVIDAIDKIRDTATSHERTYVIEVMGRHAGDIALWSGLAGGAETILIPEADYDMNDVIARLKRGHERGKKHSIIIVAEGVGSGVDFGRQIQEATGFETRVTVLGHVQRGGSPTAFDRVLASRLGARAVELLLEGKGGRCVGIQNNQLVDHDIAEALANKHTIDQRMYALSKELSI fold2_WT_idx002576 test +d-galactose Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MVRIYTLTLAPSLDSATITPQIYPEGKLRCTAPVFEPGGGGINVARAIAHLGGSATAIFPAGGATGEHLVSLLADENVPVATVEAKDWTRQNLHVHVEASGEQYRFVMPGAALNEDEFRQLEEQVLEIESGAILVISGSLPPGVKLEKLTQLISAAQKQGIRCIVDSSGEALSAALAIGNIELVKPNQKELSALVNRELTQPDDVRKAAQEIVNSGKAKRVVVSLGPQGALGVDSENCIQVVPPPVKSQSTVGAGDSMVGAMTLKLAENASLEEMVRFGVAAGSAATLNQGTRLCSHDDTQKIYAYLSR fold2_WT_idx002580 test +d-galactose C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C MFNSDNLRLDGKCAIITGAGAGIGKEIAITFATAGASVVVSDINADAANHVVDEIQQLGGQAFACRCDITSEQELSALADFAISKLGKVDILVNNAGGGGPKPFDMPMADFRRAYELNVFSFFHLSQLVAPEMEKNGGGVILTITHMAAENKNINMTSYASSKAAASHLVRNMAFDLGEKNIRVNGIAPGAILTDALKSVITPEIEQKMLQHTPIRRLGQPQDIANAALFLCSPAASWVSGQILTVSGGGVQELN fold2_MD_idx002593 test +d-galactose Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MAEAASCARKGTKYAEGTQPFTVLIEGNIGSGKTTYLNHFEKYKNDICLLTEPVEKWRNVNGVNLLELMYKDPKKWAMPFQSYVTLTMLQSHTAPTNKKLKIMERSIFSARYCFVENMRRNGSLEQGMYNTLEEWYKFIEESIHVQADLIIYLRTSPEVAYERIRQRARSEESCVPLKYLQELHELHEDWLIHQRRPQSCKVLVLDADLNLENIGTEYQRSESSIFDAISSNQQPSPVLVSPSKRQRVAR fold2_WT_idx002596 test +d-galactose OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MAEVVAVDVGATWVRMAIVRGGVIEAIKRERNPGTEEGLERVLQGLAEGLGIDRGRVEKVGAASIGPLDLRRGYIVGSPNIKSHIVRLSTILKRLFPKSKVAIANDAVAAAWGEYLLGRLAGTPDLGYITMSTGVGGGFVVGGRLLLGSRGNAHEVGHIVVDMGWEGGRCGCGGTGHWEAIAGGRWIPRTSSVLARGWRGPETSLYRAALEGRVGSAREVFEAAAVGDDFALHVIDYIARASAAGIASVKAAYDVDAVIIGGSVYLNNRRMLRPLIERHLAAYAPFSSRIEVVDASFGDNEGVMGAYAIAYRNPEDLPIF fold2_WT_idx002605 test +d-galactose N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSLSVAIIGPGAVGTTIAYELQQSLPHTTLIGRHAKTITYYTVPHAPAQDIVVKGYEDVTNTFDVIIIAVKTHQLDAVIPHLTYLAHEDTLIILAQNGYGQLEHIPFKNVCQAVVYISGQKKGDVVTHFRDYQLRIQDNALTRQFRDLVQDSQIDIVLEANIQQAIWYKLLVNLGINSITLLGRQTVAIMHNPEIRILCRQLLLDGCRVAQAEGLNFSEQTVDTIMTIYQGYPDEMGTSMYYDIVHQQPLEVEAIQGFIYRRAREHNLDTPYLDTIYSFLRAYQQNEGHHHHHH fold2_MD_idx002605 test +methyl alpha-d-galactopyranoside Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MLDDRARMEAAKKEKVEQILAEFQLQEEDLKKVMRRMQKEMDRGLRLETHEEASVKMLPTYVRSTPEGSEVGDFLSLDLGGTNFRVMLVKVGEGEEGQWSVKTKHQMYSIPEDAMTGTAEMLFDYISECISDFLDKHQMKHKKLPLGFTFSFPVRHEDIDKGILLNWTKGFKASGAEGNNVVGLLRDAIKRRGDFEMDVVAMVNDTVATMISCYYEDHQCEVGMIVGTGCNACYMEEMQNVELVEGDEGRMCVNTEWGAFGDSGELDEFLLEYDRLVDESSANPGQQLYEKLIGGKYMGELVRLVLLRLVDENLLFHGEASEQLRTRGAFETRFVSQVESDTGDRKQIYNILSTLGLRPSTTDCDIVRRACESVSTRAAHMCSAGLAGVINRMRESRSEDVMRITVGVDGSVYKLHPSFKERFHASVRRLTPSCEITFIESEEGSGRGAALVSAVACKKACMLGQ fold2_WT_idx002609 test +sn-glycerol 3-phosphate OC[C@H]1O[C@@](O)(CO)[C@@H](O)[C@@H](O)[C@@H]1O MLDDRARMEAAKKEKVEQILAEFQLQEEDLKKVMRRMQKEMDRGLRLETHEEASVKMLPTYVRSTPEGSEVGDFLSLDLGGTNFRVMLVKVGEGEEGQWSVKTKHQMYSIPEDAMTGTAEMLFDYISECISDFLDKHQMKHKKLPLGFTFSFPVRHEDIDKGILLNWTKGFKASGAEGNNVVGLLRDAIKRRGDFEMDVVAMVNDTVATMISCYYEDHQCEVGMIVGTGCNACYMEEMQNVELVEGDEGRMCVNTEWGAFGDSGELDEFLLEYDRLVDESSANPGQQLYEKLIGGKYMGELVRLVLLRLVDENLLFHGEASEQLRTRGAFETRFVSQVESDTGDRKQIYNILSTLGLRPSTTDCDIVRRACESVSTRAAHMCSAGLAGVINRMRESRSEDVMRITVGVDGSVYKLHPSFKERFHASVRRLTPSCEITFIESEEGSGRGAALVSAVACKKACMLGQ fold2_WT_idx002610 test +1-butanol OC1OC[C@@H](O)[C@H](O)[C@H]1O MALRWGIVSVGLISSDFTAVLQTLPRSEHQVVAVADRDLSRAKEFAQKHDIPKAYGSYEELAKDPNVEVAYVGTQHPQHKAAVMLCLAAGKAVLCEKPMGVNAAEVREMVTEARSRGLFLMEAIWTRFFPASEALRSVLAQGTLGDLRVARAEFGKNLTHVPRAVDWAQAGGALLDLGIYCVQFISMVFGGQKPEKISVMGRRHETGVDDTVTVLLQYPGEVHGSFTCSITAQLSNTASVSGTKGMAQLLNPCWCPTELVVKGEHKEFLLPPVPKNCNFDNGAGMSYEAKHVRECLRKGLKESPVIPLVESELLADILEEVRRAIGVTFPQDKH fold2_MD_idx002611 test +1-butanol N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O MLDDRARMEAAKKEKVEQILAEFQLQEEDLKKVMRRMQKEMDRGLRLETHEEASVKMLPTYVRSTPEGSEVGDFLSLDLGGTNFRVMLVKVGEGEEGQWSVKTKHQMYSIPEDAMTGTAEMLFDYISECISDFLDKHQMKHKKLPLGFTFSFPVRHEDIDKGILLNWTKGFKASGAEGNNVVGLLRDAIKRRGDFEMDVVAMVNDTVATMISCYYEDHQCEVGMIVGTGCNACYMEEMQNVELVEGDEGRMCVNTEWGAFGDSGELDEFLLEYDRLVDESSANPGQQLYEKLIGGKYMGELVRLVLLRLVDENLLFHGEASEQLRTRGAFETRFVSQVESDTGDRKQIYNILSTLGLRPSTTDCDIVRRACESVSTRAAHMCSAGLAGVINRMRESRSEDVMRITVGVDGSVYKLHPSFKERFHASVRRLTPSCEITFIESEEGSGRGAALVSAVACKKACMLGQ fold2_WT_idx002611 test +o2 Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MTSTGPETSETPGATTQRHGFGIDVGGSGIKGGIVDLDTGQLIGDRIKLLTPQPATPLAVAKTIAEVVNGFGWRGPLGVTYPGVVTHGVVRTAANVDKSWIGTNARDTIGAELGGQQVTILNDADAAGLAETRYGAGKNNPGLVVLLTFGTGIGSAVIHNGTLIPNTEFGHLEVGGKEAEERAASSVKEKNDWTYPKWAKQVIRVLIAIENAIWPDLFIAGGGISRKADKWVPLLENRTPVVPAALQNTAGIVGAAMASVADTTH fold2_WT_idx002613 test +catechol CC(=O)c1ccccc1O MGEIESYCNKELGPLPTKAPTLSKNVLDLFSLKGKVASVTGSSGGIGWAVAEAYAQAGADVAIWYNDHPADEKAEHLQKTYGVHSKAYKCNISDPKSVEETISQQEKDFGTIDVFVANAGVTWTQGPEIDVDNYDSWNKIISVDLNGVYYCSHNIGKIFKKNGKGSLIITSSISGKIVNIPQLQAPYNTAKAACTHLAKSLAIEWAPFARVNTISPGYIDTDITDFASKDMKAKWWQLTPLGREGLTQELVGGYLYLASNASTFTTGSDVVIDGGYTCP fold2_MD_idx002627 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MGEIESYCNKELGPLPTKAPTLSKNVLDLFSLKGKVASVTGSSGGIGWAVAEAYAQAGADVAIWYNSHPADEKAEHLQKTYGVHSKAYKCNISDPKSVEETISQQEKDFGTIDVFVANAGVTWTQGPEIDVDNYDSWNKIISVDLNGVYYCSHNIGKIFKKNGKGSLIITSSISGKIVNIPQLQAPYNTAKAACTHLAKSLAIEWAPFARVNTISPGYIDTDITDFASKDMKAKWWQLTPLGREGLTQELVGGYLYLASNASTFTTGSDDVIDGGYTCP fold2_MD_idx002632 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O MIVTQIAGKIQVIFGPMFSGKTTELIRRIKRFNFANKKCLLIKYSKDTRYNDNIDKSFLVTHDKQNYQAFPCSILEDVKEQAQNYDVIGIDEGQFFPDVVQFSEDLANQGKTVIIAALDGTFQRKPFQSVIDLVSKAEYITKLTAVCMVCYNEAAFSKRIVESDDIELIGGIDKYISVCRGCYNSDQNEGNSTKPSKTARHSHSQSAPSVAPLAVNINPDDHLNNDY fold2_WT_idx002632 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=C/C=C/c1ccc(O)cc1 MGIMEAERKTTGWAARDPSGILSPYTYTLRETGPEDVNIRIICCGICHTDLAQTKNDLGMSNYPMVPGHEVVGEVVEVGSDVSKFTVGDIVGVGCLVGCCGGCSPCERDLEQYCPKKIWSYNDVYINGQPTQGGFAKATVVHQKFVVKIPEGMAVEQAAPLLCAGVTVYSPLSHFGLKQPGLRGGILGLGGVGHMGVKIAKAMGHHVTVISSSNKKREEALQDLGADDYVIGSDQAKMSELADSLDYVIDTVPVHHALEPYLSLLKLDGKLILMGVINNPLQFLTPLLMLGRKVITGSFIGSMKETEEMLEFCKEKGLSSIIEVVKMDYVNTAFERLEKNDVRYRFVVDVEGSNLDA fold2_MD_idx002635 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MKTKFCTGGEAEPSPLGLLLSCGSGSAAPAPGVGQQRDAASDLESKQLGGQQPPLALPPPPPLPLPLPLPQPPPPQPPADEQPEPRTRRRAYLWCKEFLPGAWRGLREDEFHISVIRGGLSNMLFQCSLPDTTATLGDEPRKVLLRLYGAILQMRSCNKEGSEQAQKENEFQGAEAMVLESVMFAILAERSLGPKLYGIFPQGRLEQFIPSRRLDTEELSLPDISAEIAEKMATFHGMKMPFNKEPKWLFGTMEKYLKEVLRIKFTEESRIKKLHKLLSYNLPLELENLRSLLESTPSPVVFCHNDCQEGNILLLEGRENSEKQKLMLIDFEYSSYNYRGFDIGNHFCEWMYDYSYEKYPFFRANIRKYPTKKQQLHFISSYLPAFQNDFENLSTEEKSIIKEEMLLEVNRFALASHFLWGLWSIVQAKISSIEFGYMDYAQARFDAYFHQKRKLGV fold2_WT_idx002647 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MKVGIDAGGTLIKIVQEQDNQRTFKTELTKNIDQVVEWLNQQQIEKLCLTGGNAGVIAENINIPAQIFVEFDAASQGLGILLKEQGHDLADYIFANVGTGTSLHYFDGQSQRRVGGIGTGGGMIQGLGYLLSQITDYKQLTDMAQHGDRNTIDLKVRHIYKDTEPPIPGDLTAANFGHVLHHLDADFTPSNKLAAVIGVVGEVVTTMAITVAREFKTENIVYIGSSFHNNALLRKVVEDYTVLRGCKPYYVENGAFSGAIGALYLEK fold2_WT_idx002648 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) CC(C)(CO)[C@@H](O)C(O)=NCCC(=O)[O-] MSRLSEPSPYVEFDRRQWRALRMSTPLALTEEELVGLRGLGEQIDLLEVEEVYLPLARLIHLQVAARQRLFAATAEFLGEPQQNPDRPVPFIIGVAGSVAVGKSTTARVLQALLARWDHHPRVDLVTTDGFLYPNAELQRRNLMHRKGFPESYNRRALMRFVTSVKSGSDYACAPVYSHLHYDIIPGAEQVVRHPDILILEGLNVLQTGPTLMVSDLFDFSLYVDARIEDIEQWYVSRFLAMRTTAFADPESHFHHYAAFSDSQAVVAAREIWRTINRPNLVENILPTRPRATLVLRKDADHSINRLRLRKL fold2_WT_idx002653 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSIKEQTLMTPYLQFDRNQWAALRDSVPMTLSEDEIARLKGINEDLSLEEVAEIYLPLSRLLNFYISSNLRRQAVLEQFLGTNGQRIPYIISIAGSVAVGKSTTARVLQALLSRWPEHRRVELITTDGFLHPNQVLKERGLMKKKGFPESYDMHRLVKFVSDLKSGVPNVTAPVYSHLIYDVIPDGDKTVVQPDILILEGLNVLQSGMDYPHDPHHVFVSDFVDFSIYVDAPEDLLQTWYINRFLKFREGAFTDPDSYFHNYAKLTKEEAIKTAMTLWKEINWLNLKQNILPTRERASLILTKSANHAVEEVRLRK fold2_WT_idx002655 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) N[C@@H](CCO)C(=O)O MVKVYAPASSANMSVGFDVLGAAVTPVDGALLGDVVTVEAAETFSLNNLGRFADKLPSEPRENIVYQCWERFCQELGKQIPVAMTLEKNMPIGSGLGSSACSVVAALMAMNEHCGKPLNDTRLLALMGELEGRISGSIHYDNVAPCFLGGMQLMIEENDIISQQVPGFDEWLWVLAYPGIKVSTAEARAILPAQYRRQDCIAHGRHLAGFIHACYSRQPELAAKLMKDVIAEPYRERLLPGFRQARQAVAEIGAVASGISGSGPTLFALCDKPETAQRVADWLGKNYLQNQEGFVHICRLDTAGARVLEN fold2_WT_idx002658 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) CC(C)OC(=O)[C@@H](N)CCO MVKVYAPASSANMSVGFDVLGAAVTPVDGALLGDVVTVEAAETFSLNNLGRFADKLPSEPRENIVYQCWERFCQELGKQIPVAMTLEKNMPIGSGLGSSACSVVAALMAMNEHCGKPLNDTRLLALMGELEGRISGSIHYDNVAPCFLGGMQLMIEENDIISQQVPGFDEWLWVLAYPGIKVSTAEARAILPAQYRRQDCIAHGRHLAGFIHACYSRQPELAAKLMKDVIAEPYRERLLPGFRQARQAVAEIGAVASGISGSGPTLFALCDKPETAQRVADWLGKNYLQNQEGFVHICRLDTAGARVLEN fold2_WT_idx002662 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=P(O)(O)OC[C@H]1O[C@@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O MSIQENISSLQLRSWVSKSQRDLAKSILIGAPGGPAGYLRRASVAQLTQELGTAFFQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSIIATIGPASRSVERLKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESFAGSPLSYRPVAIALDTKGPEIRTGILQGGPESEVELVKGSQVLVTVDPAFRTRGNANTVWVDYPNIVRVVPVGGRIYIDDGLISLVVQKIGPEGLVTQVENGGVLGSRKGVNLPGAQVDLPGLSEQDVRDLRFGVEHGVDIVFASFVRKASDVAAVRAALGPEGHGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGIEIPAEKVFLAQKMMIGRCNLAGKPVVCATQMLESMITKPRPTRAETSDVANAVLDGADCIMLSGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELRRAAPLSRDPTEVTAIGAVEAAFKCCAAAIIVLTTTGRSAQLLSRYRPRAAVIAVTRSAQAARQVHLCRGVFPLLYREPPEAIWADDVDRRVQFGIESGKLRGFLRVGDLVIVVTGWRPGSGYTNIMRVLSIS fold2_WT_idx002667 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=C(O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MKRLLVTGAAGQLGRVMRERLAPMAEILRLADLSPLDPPGPNEECVQCDLADANAVNAMVAGCDGIVHLGGISVEKPFEQILQGNIIGLYNLYEAARAHGQPRIVFASSNHTIGYYPQTERLGPDVPARPDGLYGVSKCFGENLARMYFDKFGQETALVRIGSCTPEPNNYRMLSTWFSHDDFVSLIEAVFRAPVLGCPVVWGASANDAGWWDNSHLGFLGWKPKDNAEAFRRKITETTPPPDPNDALVRFQGGTFVDNPIFKQS fold2_MD_idx002668 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) C=C(OP(=O)(O)O)C(=O)O MSRLERLTSLNVVAGSDLRRTSIIGTIGPKTNNPETLVALRKAGLNIVRMNFSHGSYEYHKSVIDNARKSEELYPGRPLAIALDTKGPEIRTGTTTNDVDYPIPPNHEMIFTTDDKYAKACDDKIMYVDYKNITKVISAGRIIYVDDGVLSFQVLEVVDDKTLKVKALNAGKICSHKGVNLPGTDVDLPALSEKDKEDLRFGVKNGVHMVFASFIRTANDVLTIREVLGEQGKDVKIIVKIENQQGVNNFDEILKVTDGVMVARGDLGIEIPAPEVLAVQKKLIAKSNLAGKPVICATQMLESMTYNPRPTRAEVSDVGNAILDGADCVMLSGETAKGNYPINAVTTMAETAVIAEQAIAYLPNYDDMRNCTPKPTSTTETVAASAVAAVFEQKAKAIIVLSTSGTTPRLVSKYRPNCPIILVTRCPRAARFSHLYRGVFPFVFEKEPVSDWTDDVEARINFGIEKAKEFGILKKGDTYVSIQGFKAGAGHSNTLQVSTV fold2_WT_idx002668 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=C([O-])[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O MLNRLLVTGAAGGVGSAIRPHLGTLAHEVRLSDIVDLGAAEAHEEIVACDLADAQAVHDLVKDCDGIIHLGGVSVERPWNDILQANIIGAYNLYEAARNLGKPRIVFASSNHVIGYYPRTTRIDTEVPRRPDSLYGLSKCFGEDLASLYYHKFDIETLNIRIGSCFPKPKDVRMIATWLSVDDFMRLMKRAFVAPKLGCTVVYGASANTESWWDNDKSAFLGWVPQDSSEIWREEIEQQAGEIDPDDPAVIYQGGKFVAAGHPDDAE fold2_MD_idx002671 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) [Mg+2] MDPNSTVSGDGQATAAIEHRSFARIGFLGNPSDVYFGRTISLTIGNFWASVKLEPSEHLVIKPHPFHDLVQFTSLDHLLNRLQNEGYYGGVRLLMAICKVFRNYCKENDIQLHQANFSLSYDTNIPRQTGLSGSSAIVSAALNCLLDFYNVRHLIKVQVRPNIVLSAEKELGIVAGLQDRVAQVYGGLVHMDFSKEHMDKLGHGIYTPMDISLLPPLHLIYAENPSDSGKVHSMVRQRWLDGDEFIISSMKEVGSLAEEGRTALLNKDHSKLVELMNLNFDIRRRMFGDECLGAMNIEMVEVARRVGAASKFTGSGGAVVVFCPEGPSQVKLLEEECRKAGFTLQPVKIAPSCLNDSDIQTL fold2_WT_idx002673 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MQKQHNVVAGVDMGATHIRFCLRTAEGETLHCEKKRTAEVIAPGLVSGIGEMIDEQLRRFNARCHGLVMGFPALVSKDKRTIISTPNLPLTAADLYDLADKLENTLNCPVEFSRDVNLQLSWDVVENRLTQQLVLAAYLGTGMGFAVWMNGAPWTGAHGVAGELGHIPLGDMTQHCACGNPGCLETNCSGMALRRWYEQQPRNYPLRDLFVHAENAPFVQSLLENAARAIATSINLFDPDAVILGGGVMDMPAFPRETLVAMTQKYLRRPLPHQVVRFIAASSSDFNGAQGAAILAHQRFLPQFCAKAP fold2_WT_idx002675 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRFGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY fold2_MD_idx002679 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) CC(O)=N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O MTETSISGLRGPKSMYFMEIVDVSSQESSVLSSIVESFTSAVSASNLGVYSDEVLCDIKSSLKENSPITMLPNYNVSPTGDEHGQYLVIDLGGSTLRIAVVDISKPHPNLSRSERITIVVEKSWIIGNDFKRIDGEFFKYIGSKINEILMGQNVIDVKSVINTGITWSFPLETTDYNRGKIKHVSKGYTVGEDIYDKDLKMVLEDTLRQEYGLTLDVQSILNDSLAVYSAGCFIDSKMKLAMVLGTGINMCCSLKRSSDIHPSKMLADATLFNCELSLFGQNLCKDFATKYDIIIDKRFAGLSHHFKTFMEPDPITKTLFQPHELMTSGRYLPELTRLVVVDLIEAGEIFQNVDHQQMYQEYGGFSGELICFVHENDDYDDIHDKLCKAYGWTTVGLSDIVCLKEVVSCIIKRAAFIVANAIIAFFKLLGSDELGGDVTIGYVGSVLNYFHKYRRLIVEYVNSAEEAKGIKVDLKLIENSSIIGAAIGAAYHK fold2_WT_idx002681 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MAALRQPQVAELLAEARRAFREEFGAEPELAVSAPGRVNLIGEHTDYNQGLVLPMALELMTVLVGSPRKDGLVSLLTTSEGADEPQRLQFPLPTAQRSLEPGTPRWANYVKGVIQYYPAAPLPGFSAVVVSSVPLGGGLSSSASLEVATYTFLQQLCPDSGTIAARAQVCQQAEHSFAGMPCGIMDQFISLMGQKGHALLIDCRSLETSLVPLSDPKLAVLITNSNVRHSLASSEYPVRRRQCEEVARALGKESLREVQLEELEAARDLVSKEGFRRARHVVGEIRRTAQAAAALRRGDYRAFGRLMVESHRSLRDDYEVSCPELDQLVEAALAVPGVYGSRMTGGGFGGCTVTLLEASAAPHAMRHIQEHYGGTATFYLSQAADGAKVLCL fold2_WT_idx002682 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MTEPIFMVGARGCGKTTVGRELARALGYEFVDTDIFMQHTSGMTVADVVAAEGWPGFRRRESEALQAVATPNRVVATGGGMVLLEQNRQFMRAHGTVVYLFAPAEELALRLQASPQAHQRPTLTGRPIAEEMEAVLREREALYQDVAHYVVDATQPPAAIVCELMQTMRLPAA fold2_WT_idx002687 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRDGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY fold2_MD_idx002691 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 MKIAIFGTVGAGKSTISAEISKKLGYEIFKEPVEENPYFEQYYKDLKKTVFKMQIYMLTARSKQLKQAKNLENIIFDRTLLEDPIFMKVNYDLNNVDQTDYNTYIDFYNNVVLENLKIPENKLSFDIVIYLRVSTKTAISRIKKRGRSEELLIGEEYWETLNKNYEEFYKQNVYDFPFFVVDAELDVKTQIELIMNKLNSIKNPN fold2_WT_idx002692 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTNRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY fold2_MD_idx002693 test +syringaldazine O=P([O-])([O-])[O-] MSVKRRDHILIPKNPDAPLPSLKIEEVGECTIDNIYASPEPFVNGMTMKLSAVKNHGIERDSGEVELAGPMEKIFYNPETTKVAIVTCGGLCPGLNNVIRGLVLNLYNRYHVNNIFGLRWGYEGLVPELSEVQRLTPEIVSDIHQKGGSILGTSRGAQSPEVMAQFLIDNNFNILFTLGGDGTLRGANAINKELRRRKVPITVVGIPKTIDNDICYTDSTFGFQTAVGLSQEAINAVHSEAKSAKNGIGIVRLMGRDAGFIALYASLANGDANLVLIPEIDIPITQICEFVGKRIMSKGHVVIVVAEGALQNQKPKDLDLGTDKSGNILHWDSINYLRDSITKYLKSIGIEEHTIKFVDPSYMIRSAPCSAADAHFCMCLANAAVHVAMAGKTGLVICHHHNNFVSVPIDRTSYYIKRVNTDGPLYTMMTAIEKPK fold2_WT_idx002695 test +syringaldazine O=P([O-])([O-])OP(=O)([O-])[O-] MSVKRRDHILIPKNPDAPLPSLKIEEVGECTIDNIYASPEPFVNGMTMKLSAVKNHGIERDSGEVELAGPMEKIFYNPETTKVAIVTCGGLCPGLNNVIRGLVLNLYNRYHVNNIFGLRWGYEGLVPELSEVQRLTPEIVSDIHQKGGSILGTSRGAQSPEVMAQFLIDNNFNILFTLGGDGTLRGANAINKELRRRKVPITVVGIPKTIDNDICYTDSTFGFQTAVGLSQEAINAVHSEAKSAKNGIGIVRLMGRDAGFIALYASLANGDANLVLIPEIDIPITQICEFVGKRIMSKGHVVIVVAEGALQNQKPKDLDLGTDKSGNILHWDSINYLRDSITKYLKSIGIEEHTIKFVDPSYMIRSAPCSAADAHFCMCLANAAVHVAMAGKTGLVICHHHNNFVSVPIDRTSYYIKRVNTDGPLYTMMTAIEKPK fold2_WT_idx002696 test +syringaldazine CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO MDPAGGPRGVLPRPCRVLVLLNPRGGKGKALQLFRSHVQPLLAEAEISFTLMLTERRNHARELVRSEELGRWDALVVMSGDGLMHEVVNGLMERPDWETAIQKPLCSLPAGSGNALAASLNHYAGYEQVTNEDLLTNCTLLLCRRLLSPMNLLSLHTASGLRLFSVLSLAWGFIADVDLESEKYRRLGEMRFTLGTFLRLAALRTYRGRLAYLPVGRVGSKTPASPVVVQQGPVDAHLVPLEEPVPSHWTVVPDEDFVLVLALLHSHLGSEMFAAPMGRCAAGVMHLFYVRAGVSRAMLLRLFLAMEKGRHMEYECPYLVYVPVVAFRLEPKDGKGVFAVDGELMVSEAVQGQVHPNYFWMVSGCVEPPPSWKPQQMPPPEEPL fold2_WT_idx002700 test +syringaldazine NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O MAKMRISPELKKLIEKYRCVKDTEGMSPAKVYKLVGENENLYLKMTDSRYKGTTYDVEREKDMMLWLEGKLPVPKVLHFERHDGWSNLLMSEADGVLCSEEYEDEQSPEKIIELYAECIRLFHSIDISDCPYTNSLDSRLAELDYLLNNDLADVDCENWEEDTPFKDPRELYDFLKTEKPEEELVFSHGDLGDSNIFVKDGKVSGFIDLGRSGRADKWYDIAFCVRSIREDIGEEQYVELFFDLLGIKPDWEKIKYYILLDELF fold2_WT_idx002703 test +syringaldazine C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRDGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY fold2_MD_idx002707 test +syringaldazine C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRDGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY fold2_MD_idx002709 test +syringaldazine C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYPPWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY fold2_MD_idx002710 test +syringaldazine C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYPPWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY fold2_MD_idx002711 test +syringaldazine N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MFEIKKICCIGAGYVGGPTCSVIAHMCPEIRVTVVDVNESRINAWNSPTLPIYEPGLKEVVESCRGKNLFFSTNIDDAIKEADLVFISVNTPTKTYGMGKGRALDLKYIEACARRIVQNSNGYKIVTEKSTVPVRAAESIRRIFDANTKPNLNLQVLSNPEFLAEGTAIKDLKNPDRVLIGGDETPEGQRAVQALCAVYEHWVPREKILTTNTWSSELSKLAANAFLAQRISSINSISALCEATGADVEEVATAIGMDQRIGNKFLKASVGFGGSCFQKDVLNLVYLCEALNLPEVARYWQQVIDMNDYQRRRFASRIIDSLFNTVTDKKIAILGFAFKKDTGDTRESSSIYISKYLMDEGAHLHIYDPKVPREQIVVDLSHPGVSEDDQVSRLVTISKDPYEACDGAHAVVICTEWDMFKELDYERIHKKMLKPAFIFDGRRVLDGLHNELQTIGFQIETIGKKVSSKRIPYAPSGEIPKFSLQDPPNKKPKV fold2_MD_idx002717 test +syringaldazine O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MFEIKKICCIGAGYVGGPTCSVIAHMCPEIRVTVVDVNESRINAWNSPTLPIYEPGLKEVVESCRGKNLFFSTNIDDAIKEADLVFISVNTPTKTYGMGKGRAADLKYIEACARRIVQNSNGYKIVTEKSTVPVRAAESIRRIFDANTKPNLNLQVLSNPEFLAEGTAIKDLKNPDRVLIGGDETPEGQRAVQALCAVYEHWVPREKILTTNTWSSELSKLQANAFLAQRISGINSISALCEATGADVEEVATAIGMDQRIGNKFLKASVGFGGSCFQKDVLNLVYLCEALNLPEVARYWQQVIDMNDYQRRRFASRIIDSLFNTVTDKKIAILGFAFKKDTGDTRESSSIYISKYLMDEGAHLHIYDPKVPREQIVVDLSHPGVSEDDQVSRLVTISKDPYEACDGAHAVVICTEWDMFKELDYERIHKKMLKPAFIFDGRRVLDGLHNELQTIGFQIETIGKKVSSKRIPYAPSGEIPKFSLQDPPNKKPKV fold2_MD_idx002721 test +syringaldazine CC(=O)[O-] MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV fold2_WT_idx002724 test +syringaldazine CCCCO MTHLNIANRVDSFFIPCVTLFGPGCARETGVRARSLGARKALIVTDAGLHKMGLSEVVAGHIREAGLQAVIFPGAEPNPTDVNVHDGVKLFEREECDFIVSLGGGSSHDCAKGIGLVTAGGGHIRDYEGIDKSTVPMTPLISINTTAGTAAEMTRFCIITNSSNHVKMAIVDWRCTPLIAIDDPSLMVAMPPALTAATGMDALTHAIEAYVSTAATPITDACAEKAIVLIAEWLPKAVANGDSMEARAAMCYAQYLAGMAFNNASLGYVHAMAHQLGGFYNLPHGVCNAILLPHVSEFNLIAAPERYARIAELLGENIGGLSAHDAAKAAVSAIRTLSTSIGIPAGLAGLGVKADDHEVMASNAQKDACMLTNPRKATLAQVMAIFAAAM fold2_MD_idx002726 test +syringaldazine Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MADILKSVKRIVVKVGSSILVDNQEIAAHRIEALCQFIADLQTKYEVILVTSGAVAAGYTKKEMDKSYVPNKQALASMGQPLLMHMYYTELQKHGILCAQMLLAAYDLDSRKRTINAHNTIEVLISHKVIPIINENDATALEELVFGDNDRLSALVAHHFKANLLVILSDIDGYYTENPRTSTNATIRSVVHELSPDDLVAEATPNNRFATGGIVTKLQAAQFLLERGGKMYLSSGFHLEKARQFLLGGSHEIGTLFYSRVSS fold2_WT_idx002729 test +2,6-dimethoxyphenol COC1=C[C@]23CCN(C)[C@H](Cc4ccc(OC)c(O)c42)C3=CC1=O MPETCPNTVTKRRCAVVTGGNKGIGFEICKQLSSNGIMVVLTCRDVTKGHEAVEKLKNSNHENVVFHQLDVTDPIATMSSLADFIKTHFGKLDILVNNAGVAGFSVAADRFKAMISDIGEDSEELVKIYEKPEAQELMSETYELAEECLKINYNGVKSVTEVLIPLLQLSDSPRIVNVSSSTGSLKYVSNETALEILGDGDALTEERIDMVVNMLLKDFKENLIETNGWPSFGAAYTTSKACLNAYTRVLANKIPKFQVNCVCPGLVKTEMNYGIGNYTAEEGAEHVVRIALFPDDGPSGFFYDCSELSAF fold2_MD_idx002733 test +2,6-dimethoxyphenol COC1=C[C@]23CCN(C)[C@H](Cc4ccc(OC)c(O)c42)C3=CC1=O MPETCPNTVTKRRCAVVTGGNKGIGFEICKQLSSNGIMVVLTCRDVTKGHEAVEKLKNSNHENVVFHQLDVTDPIATMSSLADFIKTHFGKLDILVNNAGVAGFSADADRFKAMISDIGEDSEELVKIYEKPEAQELMSETYELAEECLKINYNGVKSVTEVLIPLLQLSDSPRIVNVSSSTGSLKYVSNETALEILGDGDALTEERIDMVVNMLLKDFKENLIETNGWPSFGAAYTTSKACLNAYTRVLANKIPKFQVNCVCPGLVKTEMNYGIGNYTAEEGAEHVVRIALFPDDGPSGFFYDCSELSAF fold2_MD_idx002737 test +2,6-dimethoxyphenol Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)nc1O MSLSNKLTLDKLDVKGKRVVMRVDFNVPMKNNQITNNQRIKAAVPSIKFCLDNGAKSVVLMSHLGRPDGVPMPDKYSLEPVAVELKSLLGKDVLFLKDCVGPEVEKACANPAAGSVILLENLRFHVEEEGKGKDASGNKVKAEPAKIEAFRASLSKLGDVYVNDAFGTAHRAHSSMVGVNLPQKAGGFLMKKELNYFAKALESPERPFLAILGGAKVADKIQLINNMLDKVNEMIIGGGMAFTFLKVLNNMEIGTSLFDEEGAKIVKDLMSKAEKNGVKITLPVDFVTADKFDENAKTGQATVASGIPAGWMGLDCGPESSKKYAEAVTRAKQIVWNGPVGVFEWEAFARGTKALMDEVVKATSRGCITIIGGGDTATCCAKWNTEDKVSHVSTGGGASLELLEGKVLPGVDALSNI fold2_WT_idx002739 test +2,6-dimethoxyphenol O=C(O)C(O)COP(=O)(O)O MSLSSKLSVQDLDLKDKRVFIRVDFNVPLDGKKITSNQRIVAALPTIKYVLEHHPRYVVLASHLGRPNGERNEKYSLAPVAKELQSLLGKDVTFLNDCVGPEVEAAVKASAPGSVILLENLRYHIEEEGSRKVDGQKVKASKEDVQKFRHELSSLADVYINDAFGTAHRAHSSMVGFDLPQRAAGFLLEKELKYFGKALENPTRPFLAILGGAKVADKIQLIDNLLDKVDSIIIGGGMAFTFKKVLENTEIGDSIFDKAGAEIVPKLMEKAKAKGVEVVLPVDFIIADAFSADANTKTVTDKEGIPAGWQGLDNGPESRKLFAATVAKAKTIVWNGPPGVFEFEKFAAGTKALLDEVVKSSAAGNTVIIGGGDTATVAKKYGVTDKISHVSTGGGASLELLEGKELPGVAFLSEKK fold2_WT_idx002749 test +2,6-dimethoxyphenol O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1 MAASSTNARLTNPPRLLSKPRLSPTSVANLRFPAADFSTRFFADSSSPRLRSVPFPVVFSDQRRRRSMEPSNVYVASNSTEMEIGSHDIVKNPSLICAPVMADSIDKMVIETSKAHELGADLVEIRLDWLKDFNPLEDLKTIIKKSPLPTLFTYRPKWEGGQYEGDENERRDVLRLAMELGADYIDVELQVASEFIKSIDGKKPGKFKVIVSSHNYQNTPSVEDLDGLVARIQQTGADIVKIATTAVDIADVARMFHITSKAQVPTIGLVMGERGLMSRILCSKFGGYLTFGTLDSSKVSAPGQPTIKDLLDLYNFRRIGPDTKVYGIIGKPVSASKSPIVHNQAFKSVDFNGVYVHLLVDNLVSFLQAYSSSDFAGFSCTIPHKEAALQCCDEVDPLAKSIGAVNTILRRKSDGKLLGYNTDCIGSISAIEDGLRSSGDPSSVPSSSSPLASKTVVVIGAGGAGKALAYGAKEKGAKVVIANRTYERALELAEAIGGKALSLTDLDNYHPEDGMVLANTTSMGMQPNVEETPISKDALKHYALVFDAVYTPRITRLLREAEESGAITVSGSEMFVRQAYEQFEIFTGLPAPKELYWQIMSKY fold2_MD_idx002754 test +2,6-dimethoxyphenol Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSEIVVSKFGGTSVADFDAMNRSADIVLSDANVRLVVLSASAGITNLLVALAEGLEPGERFEKLDAIRNIQFAILERLRYPNVIREEIERLLENITVLAEAAALATSPALTDELVSHGELMSTLLFVEILRERDVQAQWFDVRKVMRTNDRFGRAEPDIAALAELAALQLLPRLNEGLVITQGFIGSENKGRTTTLGRGGSDYTAALLAEALHASRVDIWTDVPGIYTTDPRVVSAAKRIDEIAFAEAAEMATFGAKVLHPATLLPAVRSDIPVFVGSSKDPRAGGTLVCNKTENPPLFRALALRRNQTLLTLHSLNMLHSRGFLAEVFGILARHNISVDLITTSEVSVALTLDTTGSTSTGDTLLTQSLLMELSALCRVEVEEGLALVALIGNDLSKACGVGKEVFGVLEPFNIRMICYGASSHNLCFLVPGEDAEQVVQKLHSNLFE fold2_WT_idx002768 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) CN(CC(=O)O)C(=N)NP(=O)(O)O MPFGNTHNKFKLNYKPEEEYPDLSKHNNHMAKVLTLELYKKLRDKETPSGFTVDDVIQTGVDNPGHPFIMTVGCVAGDEESYEVFKELFDPIISDRHGGYKPTDKHKTDLNHENLKGGDDLDPNYVLSSRVRTGRSIKGYTLPPHCSRGERRAVEKLSVEALNSLTGEFKGKYYPLKSMTEKEQQQLIDDHFLFDKPVSPLLLASGMARDWPDARGIWHNDNKSFLVWVNEEDHLRVISMEKGGNMKEVFRRFCVGLQKIEEIFKKAGHPFMWNQHLGYVLTCPSNLGTGLRGGVHVKLAHLSKHPKFEEILTRLRLQKRGTGGVDTAAVGSVFDVSNADRLGSSEVEQVQLVVDGVKLMVEMEKKLEKGQSIDDMIPAQK fold2_WT_idx002772 test +2,6-dimethoxyphenol CC(=O)[C@@H](O)[C@H](O)COP(=O)(O)O MVKRISILGSTGSIGTQTLDIVTHHPDAFQVVGLAAGGNVALLAQQVAEFRPEIVAIRQAEKLEDLKAAVAELTDYQPMYVVGEEGVVEVARYGDAESVVTGIVGCAGLLPTMAAIAAGKDIALANKETLIAGAPVVLPLVEKMGVKLLPADSEHSAIFQCLQGVPEGGLRRIILTASGGAFRDLPVERLPFVTVQDALKHPNLSMGQKITIDSATLMNKGLEVIEAHYLFGLDYDHIDIVIHPQSIIHSLIEVQDTSVLAQLGWPDMRLPLLYALSWPERIYTDWEPLDLVKAGSLSFREPDHDKYPCMQLAYGAGRAGGAMPAVLNAANEQAVALFLQEKISFLDIPRLIEKTCDLYVGQNTASPDLETILAADQWARRTVLENSACVATRP fold2_MD_idx002788 test +syringaldazine Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MNLVLMGLPGAGKGTQGERIVEDYGIPHISTGDMFRAAMKEETPLGLEAKSYIDKGELVPDEVTIGIVKERLGKDDCERGFLLDGFPRTVAQAEALEEILEEYGKPIDYVINIEVDKDVLMERLTGRRICSVCGTTYHLVFNPPKTPGICDKDGGELYQRADDNEETVSKRLEVNMKQTQPLLDFYSEKGYLANVNGQQDIQDVYADVKDLLGGLKK fold2_WT_idx002794 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKNNGGARVVVIGAGQVGASYVFALMNQGIADEIVLIDANESKAIGDAMDFNHGKVFAPKPVDIWHGDYDDCRDADLVVISAGARQKPGETRLDLVDKNIAIFRSIVESVMASGFQGLFLVATNPVDILTYATWKFSGLPHERVIGSGTILDTARFRFLLGEYFSVAPQNVHAYIIGEHGDTELPVWSQAYIGVMPIRKLVESKGEEAQKDLERIFVNVRDAAYQIIEKKGATYYGIAMGLARVTRAILHNENAILTVSAYLDGLYGERDVYIGVPAVINRNGIREVIEIELNDDEKNRFHHSAATLKSVLARAFTR fold2_MD_idx002799 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MTETTKTHVILLACGSFNPITKGHIQMFERARDYLHKTGRFIVIGGIVSPVHDSYGKQGLVSSRHRLIMCQLAVQNSDWIRVDPWECYQDTWQTTCSVLEHHRDLMKRVTGCILSNVNTPSMTPVIGQPQNETPQPIYQNSNVATKPTAAKILGKVGESLSRICCVRPPVERFTFVDENANLGTVMRYEEIELRILLLCGSDLLESFCIPGLWNEADMEVIVGDFGIVVVPRDAADTDRIMNHSSILRKYKNNIMVVKDDINHPMSVVSSTKSRLALQHGDGHVVDYLSQPVIDYILKSQLYINASG fold2_WT_idx002802 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1 MTETTKTHVILLACGSFNPITKGHIQMFERARDYLHKTGRFIVIGGIVSPVHDSYGKQGLVSSRHRLIMCQLAVQNSDWIRVDPWECYQDTWQTTCSVLEHHRDLMKRVTGCILSNVNTPSMTPVIGQPQNETPQPIYQNSNVATKPTAAKILGKVGESLSRICCVRPPVERFTFVDENANLGTVMRYEEIELRILLLCGSDLLESFCIPGLWNEADMEVIVGDFGIVVVPRDAADTDRIMNHSSILRKYKNNIMVVKDDINHPMSVVSSTKSRLALQHGDGHVVDYLSQPVIDYILKSQLYINASG fold2_WT_idx002806 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=P([O-])([O-])OP(=O)([O-])[O-] MKSRIPVVLLACGSFNPITNMHLRMFEVARDHLHQTGMYQVIQGIISPVNDTYGKKDLAASHHRVAMARLALQTSDWIRVDPWESEQAQWMETVKVLRHHHSKLLRSPPQMEGPDHGKALFSTPAAVPELKLLCGADVLKTFQTPNLWKDAHIQEIVEKFGLVCVGRVGHDPKGYIAESPILRMHQHNIHLAKEPVQNEISATYIRRALGQGQSVKYLIPDAVITYIKDHGLYTKGSTWKGKSTQSTEGKTS fold2_WT_idx002809 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=C(O)C(=O)Cc1ccccc1 MKIIAYAVRDDERPFFDTWMKENPDVEVKLVPELLTEDNVDLAKGFDGADVVQQKDYTAEVLNKLADEGVKNISLRNVGVDNLDVPTVKARGLNISNVPAYSPNAIAELSVTQLMQLLRQTPMFNKKLAKQDFRWAPDIAKELNTMTVGVIGTGRIGRAAIDIFKGFGAKVIGYDVYRNAELEKEGMYVDTLDELYAQADVITLHVPALKDNYHMLNADAFSKMKDGAYILNFARGTLIDSEDLIKALDSGKVAGAALVTYEYETKIFNKDLEGQTIDDKVFMNLFNRDNVLITPHTAFYTETAVHNMVHVSMNSNKQFIETGKADTQVKFD fold2_MD_idx002816 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=C(O)C(=O)CO MKIIAYAVRDDERPFFDTWMKENPDVEVKLVPELLTEDNVDLAKGFDGADVYQQKDYTAEVLNKLADEGVKNISLRNVGVDNLDVPTVKARGLNISDVPAYSPNAIAELSVTQLMQLLRQTPMFNKKLAKQDFRWAPDIAKELNTMTVGVIGTGRIGRAAIDIFKGFGAKVIGYDVYRNAELEKEGMYVDTLDELYAQADVITLHVPALKDNYHMLNADAFSKMKDGAYILNFARGTLIDSEDLIKALDSGKVAGAALVTYEYETKIFNKDLEGQTIDDKVFMNLFNRDNVLITPHTAFYTETAVHNMVHVSMNSNKQFIETGKADTQVKFD fold2_MD_idx002819 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MLNNAMSVVILAAGKGTRMYSDLPKVLHTLAGKAMVQHVIDAANELGAAHVHLVYGHGGDLLKQALKDDNLNWVLQAEQLGTGHAMQQAAPFFADDEDILMLYGDVPLISVETLQRLRDAKPQGGIGLLTVKLDDPTGYGRITRENGKVTGIVEHKDATDEQRQIQEINTGILIANGADMKRWLAKLTNNNAQGEYYITDIIALAYQEGREIVAVHPQRLSEVEGVNNRLQLSRLERVYQSEQAEKLLLAGVMLRDPARFDLRGTLTHGRDVEIDTNVIIEGNVTLGHRVKIGTGCVIKNSVIGDDCEISPYTVVEDANLAAACTIGPFARLRPGAELLEGAHVGNFVEMKKARLGKGSKAGHLTYLGDAEIGDNVNIGAGTITCNYDGANKFKTIIGDDVFVGSDTQLVAPVTVGKGATIAAGTTVTRNVGENALAISRVPQTQKEGWRRPVKKK fold2_WT_idx002819 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O MLNNAMSVVILAAGKGTRMYSDLPKVLHTLAGKAMVQHVIDAANELGAAHVHLVYGHGGDLLKQALKDDNLNWVLQAEQLGTGHAMQQAAPFFADDEDILMLYGDVPLISVETLQRLRDAKPQGGIGLLTVKLDDPTGYGRITRENGKVTGIVEHKDATDEQRQIQEINTGILIANGADMKRWLAKLTNNNAQGEYYITDIIALAYQEGREIVAVHPQRLSEVEGVNNRLQLSRLERVYQSEQAEKLLLAGVMLRDPARFDLRGTLTHGRDVEIDTNVIIEGNVTLGHRVKIGTGCVIKNSVIGDDCEISPYTVVEDANLAAACTIGPFARLRPGAELLEGAHVGNFVEMKKARLGKGSKAGHLTYLGDAEIGDNVNIGAGTITCNYDGANKFKTIIGDDVFVGSDTQLVAPVTVGKGATIAAGTTVTRNVGENALAISRVPQTQKEGWRRPVKKK fold2_WT_idx002821 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)nc1O MKGIILSGGSGTRLYPLTKVVSKQLLPVYDKPMVYYPLSVLMLAGIKDILIISTPEDTPRFEQLLGGGSELGISLSYAVQSSPDGLAQAFIIGEEFIGDDNVALVLGDNIFYGHGFTELLQRAANRKSGATIFGYNVKDPQRFGVVEFDEKGKVISIEEKPEEPKSSYAVTGLYFYDNRVVDIAKNITPSARGELEITDVNKAYLELGELHVELLGRGFAWLDTGTHESLLQASQFIETIEKRQSLKVACLEEIAYRMGYISREQLIKLAEPLMKNEYGQYLMNLAHRSKDLVTVE fold2_WT_idx002822 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) CC(=O)C(=O)[O-] MKIIAYAVRDDERPFFDTWMKENPDVEVKLVPELLTEDNVDLAKGFDGADVYQQKDYTAEVLNKLADEGVKNISLRNVGVDNLDVPTVKARGLNISDVPAYSPNAIAELSVTQLMQLLRQTPMFNKKLAKQDFRWAPDIAKELNTMTVGVIGTGRIGRAAIDIFKGFGAKVIGYDVYRNAELEKEGMYVDTLDELYAQADVITLHVPALKDNYHMLNADAFSKMKDGAYILNFARGTLIDSEDLIKALDSGKVAGAALVTYEYETKIFNKDLEGQTIDDKVFMNLFNRDNVLITPHTAFYTETAVHNMVHVSMNSNKQFIETGKADTQVKFD fold2_MD_idx002823 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](O)[C@H]1O MNTALAQQIANEGGVEAWMIAQQHKSLLRFLTCGSVDDGKSTLIGRLLHDTRQIYEDQLSSLHNDSKRHGTQGEKLDLALLVDGLQAEREQGITIDVAYRYFSTEKRKFIIADTPGHEQYTRNMATGASTCELAILLIDARKGVLDQTRRHSFISTLLGIKHLVVAINKMDLVDYSEETFTRIREDYLTFAGQLPGNLDIRFVPLSALEGDNVASQSESMPWYSGPTLLEVLETVEIQRVVDAQPMRFPVQYVNRPNLDFRGYAGTLASGRVEVGQRVKVLPSGVESNVARIVTFDGDREEAFAGEAITLVLTDEIDISRGDLLLAADEALPAVQSASVDVVWMAEQPLSPGQSYDIKIAGKKTRARVDGIRYQVDINNLTQREVENLPLNGIGLVDLTFDEPLVLDRYQQNPVTGGLIFIDRLSNVTVGAGMVHEPVSQATAAPSEFSAFELELNALVRRHFPHWGARDLLGDK fold2_WT_idx002843 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) CCC(=O)C(=O)O MKIIAYGIRDDEKPYLDEWVTKNHIEVKAVPDLLDSSNIDLAKDYDGVVALQQKPYTADLFDKMHEFGIHAFSLRNVGVDNVPADALKKNDIKISNVPAYSPRAIAELSVTQLLALLRKIPEFEYKMAHGDYRWEPDIGLELNQMTVGVIGTGRIGRAAIDIFKGFGAKVIAYDVFRNPALEKEGMYVDTLEELYQQANVITLHVPALKDNYHMLDEKAFGQMQDGTFILNFARGTLIDTPALLKALDSGKVAGAALDTYENEVGIFDVDHGDQPIDDPVFNDLMSRRNVMITPHAAFYTRPAVKNMVQIALDNNRDLIEKNSSKNEVKFD fold2_MD_idx002846 test +2,6-dimethoxyphenol O=C(O)C(=O)Cc1ccccc1 MKIIAYGIRDDEKPYLDEWVTKNHIEVKAVPDLLDSSNIDLAKDYDGVVASQQKPYTADLFDKMHEFGIHAFSLRNVGVDNVPADALKKNDIKISNVPAYSPRAIAELSVTQLLALLRKIPEFEYKMAHGDYRWEPDIGLELNQMTVGVIGTGRIGRAAIDIFKGFGAKVIAYDVFRNPALEKEGMYVDTLEELYQQANVITLHVPALKDNYHMLDEKAFGQMQDGTFILNFARGTLIDTPALLKALDSGKVAGAALDTYENEVGIFDVDHGDQPIDDPVFNDLMSRRNVMITPHAAFYTRPAVKNMVQIALDNNRDLIEKNSSKNEVKFD fold2_MD_idx002847 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1 MNTLPEQYANTALPTLPGQPQNPCVWPRDELTVGGIKAHIDTFQRWLGDAFDNGISAEQLIEARTEFIDQLLQRLWIEAGFSQIADLALVAVGGYGRGELHPLSDVDLLILSRKKLPDDQAQKVGELLTLLWDVKLEVGHSVRTLEECMLEGLSDLTVATNLIESRLLIGDVALFLELQKHIFSEGFWPSDKFYAAKVEEQNQRHQRYHGTSYNLEPDIKSSPGGLRDIHTLQWVARRHFGATSLDEMVGFGFLTSAERAELNECLHILWRIRFALHLVVSRYDNRLLFDRQLSVAQRLNYSGEGNEPVERMMKDYFRVTRRVSELNQMLLQLFDEAILALPADEKPRPIDDEFQLRGTLIDLRDETLFMRQPEAILRMFYTMVHNSAITGIYSTTLRQLRHARRHLQQPLCNIPEARKLFLSILRHPGAVRRGLLPMHRHSVLGAYMPQWSHIVGQMQFDLFHAYTVDEHTIRVMLKLESFASEETRQRHPLCVDVWPRLPSTELIFIAALFHDIAKGRGGDHSILGAQDVVHFAELHGLNSRETQLVAWLVRQHLLMSVTAQRRDIQDPEVIKQFAEEVQTENRLRYLVCLTVADICATNETLWNSWKQSLLRELYFATEKQLRRGMQNTPDMRERVRHHQLQALALLRMDNIDEEALHQIWSRCRANYFVRHSPNQLAWHARHLLQHDLSKPLVLLSPQATRGGTEIFIWSPDRPYLFAAVCAELDRRNLSVHDAQIFTTRDGMAMDTFIVLEPDGNPLSADRHEVIRFGLEQVLTQSSWQPPQPRRQPAKLRHFTVETEVTFLPTHTDRKSFLELIALDQPGLLARVGKIFADLGISLHGARITTIGERVEDLFIIATADRRALNNELQQEVHQRLTEALNPNDKG fold2_WT_idx002855 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) CC(C)[C@H](C(=O)O)[C@@H](O)C(=O)O MYRVAVIPGDGIGPEVIDGAVRVLKAVTGRVRFEYYEGGVDVFQECGSPIREEDLEEIRRSDAVLFGATTTPFDLPGYRSPILTLRKELGLYANLRIIPDLRTGREIVIVRENSEGLYFGIGAVVNGRAVDVRLITREGAERIARFAVEQAKARGSFITFVHKANVLTGDKFFRRIVREVAGEEGVEVRDAIIDSFTIKLVRNPWEHGVILSENLFGDILSDLATVHAGSIGIVPSGNYGDGIALFEPVHGSAPDIAGKGIANPIGAILSGAMLLDYLGLDGSLIRAAVRGYVVNGELTPDMGGRARTEDVVRGIIGEIEDLLSMDEVWRDEIRLSRLESDISRMAG fold2_MD_idx002858 test +l-dopa O=P([O-])([O-])[O-] MLKIKRVPTVVSNYQKDDGAEDPVGCGRNCLGACCLNGARLPLYACKNLVKSGEKLVISHEAIEPPVAFLESLVLGEWEDRFQRGLFRYDVTACETKVIPGKYGFVAQLNEGRHLKKRPTEFRVDKVLQSFDGSKFNFTKVGQEELLFQFEAGEDAQVQFFPCMPIDPENSPSVVAINVSPIEYGHVLLIPRVLDCLPQRIDHKSLLLAVHMAAEAANPYFRLGYNSLGAFATINHLHFQAYYLAMPFPLEKAPTKKITTTVSGVKISELLSYPVRSLLFEGGSSMQELSDTVSDCCVCLQNNNIPFNILISDCGRQIFLMPQCYAEKQALGEVSPEVLETQVNPAVWEISGHMVLKRKEDYEGASEDNAWRLLAEASLSEERFKEVTALAFEAIGCSNQEEDLEGTIVHQQNSSGNVNQKSNRTHGGPITNGTAAECLVLQ fold2_WT_idx002870 test +syringaldazine N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1 MSAIDCIITAAGLSSRMGQWKMMLPWEQGTILDTSIKNALQFCSRIILVTGYRGNELHERYANQSNITIIHNPDYAQGLLTSVKAAVPAVQTEHCFLTHGDMPTLTIDIFRKIWSLRNDGAILPLHNGIPGHPILVSKPCLMQAIQRPNVTNMRQALLMGDHYSVEIENAEIILDIDTPDDFITAKERYTEI fold2_WT_idx002875 test +2,6-dimethoxyphenol C[C@@H](O)CC(=O)[O-] MLKGKVAVVTGSTSGIGLGIATALAAQGADIVLNGFGDAAEIEKVRAGLAAQHGVKVLYDGADLSKGEAVRGLVDNAVRQMGRIDILVNNAGIQHTALIEDFPTEKWDAILALNLSAVFHGTAAALPHMKKQGFGRIINIASAAGLVASANKSAYVAAKHGVVGFTKVTALETAGQGITANAICPGWVRTPLVEKQISALAEKNGVDQETAARELLSEKQPSLQFVTPEQLGGTAVFLASDAAAQITGTTVSVDGGWTAR fold2_MD_idx002877 test +quercetin C[C@@H](O)CC(=O)[O-] MLKGKVAVVTGSTSGIGLGIATALAAQGADIVLNGFGDAAEIEKVRAGLAAQHGVKVLYDGADLSKGEAVRGLVDNAVRQMGRIDILVNNAGIQHTALIEDFPTEKWDAILALNLSAVFHGTAAALPHMKKQGFGRIINIASAHGLVASANKSAYVAAKHGVVGFTKVTALETAGQGITANAICPGWVRCPLVEKQISALAEKNGVDQETAARELLSEKQPSLQFVTPEQLGGTAVFLASDAAAQITGTTVSVDGGWTAR fold2_MD_idx002886 test +2,6-dimethoxyphenol C[C@@H](O)CC(=O)[O-] MLKGKVAVVTGSTSGIGLGIATALAAQGADIVLNGFGDAAEIEKVRAGLAAQHGVKVLYDGADLSKGEAVRGLVDNAVRQMGRIDILVNNAGIQHTALIEDFPTEKWDAILALNLSAVFHGTAAALPHMKKQGFGRIINIASAHGLVASANKSAYVAAKHGVVGFTKVTALETAGQGITANAICPGWVRTPLVEKQISALAEKNGVDQETAARELLSEKQPSLQFVTPEQLGGTAVFLASDAAAQITGTTVSVDGGATAR fold2_MD_idx002891 test +catechol C[C@@H](O)CC(=O)[O-] MLKGKVAVVTGSTSGIGLGIATALAAQGADIVLNGFGDAAEIEKVRAGLAAQHGVKVLYDGADLSKGEAVRGLVDNAVRQMGRIDILVNNAGIQHTALIEDFPTEKWDAILALNLSAVFHGTAAALPHMKKQGFGRIINIASAHGLVASANKSAYVAAKHGVVGFTKVTALETAGQGITANAICPGWVRTPLVEKAISALAEKNGVDQETAARELLSEKQPSLQFVTPEQLGGTAVFLASDAAAQITGTTVSVDGGWTAR fold2_MD_idx002892 test +1,8-diaminonaphthalene CCCCC(=O)C(=O)[O-] MARKIGIIGLGNVGAAVAHGLIAQGVADDYVFIDANEAKVKADQIDFQDAMANLEAHGNIVINDWAALADADVVISTLGNILQQDTGDRFAELKFTSSMVQSVGTNLKESGFHGVLVVISNPVDVITALFQHVTGFPAHKVIGTGTLLDTARMQRAVGEAFDLDPRSVSGYNLGEHGNSQFVAWSTVRVMGQPIVTLADAGDIDLAAIEEEARKGGFTVLNGKGYTSYGVATSAIRIAKAVMADAHAELVVSNRRDDMGMYLSYPAIIGRDGVLAETTLDLTTDEQEKLLQSRDYIQQRFDEIVDTL fold2_MD_idx002913 test +guaiacol CC(=O)[O-] MTERIRNVALRSKVCPAETASELIKHGDVVGTSGFTGAGYPKEVPKALAQRMEAAHDRGEKYQISLITGASTGPQLDGELAKANGVYFRSPFNTDATMRNRINAGETEYFDNHLGQVAGRAVQGNYGKFNIALVEATAITEDGGIVPTSSVGNSQTFLNLAEKVIIEVNEWQNPMLEGIHDIWDGNVSGVPTRDIVPIVRADQRVGGPVLRVNPDKIAAIVRTNDRDRNAPFAAPDETAKAIAGYLLDFFGHEVKQNRLPPSLLPLQSGVGNVANAVLEGLKEGPFENLVGYSEVIQDGMLAMLDSGRMRIASASSFSLSPEAAEEINNRMDFFRSKIILRQQDVSNSPGIIRRLGCIAMNGMIEADIYGNVNSTRVMGSKMMNGIGGSGDFARSSYLSIFLSPSTAKGGKISAIVPMAAHVDHIMQDAQIFVTEQGLADLRGLSPVQRAREIISKCAHPDYRPMLQDYFDRALKNSFGKHTPHLLTEALSWHQRFIDTGTMLPS fold2_WT_idx002915 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) CC(=O)Oc1ccc([N+](=O)[O-])cc1 MWLRAFILATLSASAAWGHPSSPPVVDTVHGKVLGKFVSLEGFAQPVAIFLGIPFAKPPLGPLRFTPPQPAEPWSFVKNATSYPPMCTQDPKAGQLLSELFTNRKENIPLKLSEDCLYLNIYTPADLTKKNRLPVMVWIHGGGLMVGAASTYDGLALAAHENVVVVTIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALRWVQDNIASFGGNPGSVTIFGESAGGESVSVLVLSPLAKNLFHRAISESGVALTSVLVKKGDVKPLAEQIAITAGCKTTTSAVMVHCLRQKTEEELLETTLKMKFLSLDLQGDPRESQPLLGTVIDGMLLLKTPEELQAERNFHTVPYMVGINKQEFGWLIPMQLMSYPLSEGQLDQKTAMSLLWKSYPLVCIAKELIPEATEKYLGGTDDTVKKKDLFLDLIADVMFGVPSVIVARNHRDAGAPTYMYEFQYRPSFSSDMKPKTVIGDHGDELFSVFGAPFLKEGASEEEIRLSKMVMKFWANFARNGNPNGEGLPHWPEYNQKEGYLQIGANTQAAQKLKDKEVAFWTNLFAKKAVEKPPQTEHIEL fold2_WT_idx002921 test +syringaldazine CC(C)=CC1C(C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C MWLCALALASLAACTAWGHPSAPPVVDTVHGKVLGKFVSLEGFAQPVAVFLGVPFAKPPLGSLRFAPPQPAESWSHVKNTTSYPPMCSQDAVSGHMLSELFTNRKENIPLKFSEDCLYLNIYTPADLTKRGRLPVMVWIHGGGLMVGGASTYDGLALSAHENVVVVTIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALRWVQDNIANFGGDPGSVTIFGESAGGQSVSILLLSPLTKNLFHRAISESGVALLSSLFRKNTKSLAEKIAIEAGCKTTTSAVMVHCLRQKTEEELMEVTLKMKFMALDLVGDPKENTAFLTTVIDGVLLPKAPAEILAEKKYNMLPYMVGINQQEFGWIIPMQMLGYPLSEGKLDQKTATELLWKSYPIVNVSKELTPVATEKYLGGTDDPVKKKDLFLDMLADLLFGVPSVNVARHHRDAGAPTYMYEYRYRPSFSSDMRPKTVIGDHGDEIFSVLGAPFLKEGATEEEIKLSKMVMKYWANFARNGNPNGEGLPQWPAYDYKEGYLQIGATTQAAQKLKDKEVAFWTELWAKEAARPRETEHIEL fold2_WT_idx002923 test +cu2+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MQIGLVGLGRMGLNLALNMLDHGHEVIGYATTRATVDKAAAQGVKGTCSLEEMVGKLVAPRLVWLMIPAGKAVDEVIEQLVPSLAPGDIIVDGGNSHYRDTLRRYKFLKARGIRFADSGTSGGVEGARHGACCMVGAEDEVFAYLEPLFKDITVPGGYLHTGPPGSGHYVKMVHNGIEYGMMQAIGEGMEVLASAPFKLDLKEVARVWRHGSVIRGWLMDLMENALAKDNTLDGIKDIAYSSGEGLWTVEEALRLKVPAPVITAALVMRYRSEQEESFATKVVAALRHEFGGHDVARK fold2_MD_idx002927 test +cu2+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MQIGLVGLGRMGLNLALNMLDHGHEVIGYAITRATVDKAAAQGVKGTCSLEEMVGKLVAPRLVWLMIPAGKAVDEVIEQLVPSLAPGDIIVDGGNSHYRDTLRRYKFLKARGIRFADSGTSGGVEGARHGACCMVGAEDEVFAYLEPLFKDITVPGGYLHTGPPGSGHYVKMVHNGIEYGMMQAIGEGMEVLASAPFKLDLKEVARVWRHGSVIRGWLMDLMENALAKDNTLDGIKDIAYSSGEGLWTVEEALRLKVPAPVITAALVMRYRSEQEESFATKVVAALRHEFGGHDVARK fold2_MD_idx002928 test +2,6-dimethoxyphenol CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC MWLRAFILATLSASAAWGHPSSPPVVDTVHGKVLGKFVSLEGFAQPVAIFLGIPFAKPPLGPLRFTPPQPAEPWSFVKNATSYPPMCTQDPKAGQLLSELFTNRKENIPLKLSEDCLYLNIYTPADLTKKNRLPVMVWIHGGGLMVGAASTYDGLALAAHENVVVVTIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALRWVQDNIASFGGNPGSVTIFGESAGGESVSVLVLSPLAKNLFHRAISESGVALTSVLVKKGDVKPLAEQIAITAGCKTTTSAVMVHCLRQKTEEELLETTLKMKFLSLDLQGDPRESQPLLGTVIDGMLLLKTPEELQAERNFHTVPYMVGINKQEFGWLIPMQLMSYPLSEGQLDQKTAMSLLWKSYPLVCIAKELIPEATEKYLGGTDDTVKKKDLFLDLIADVMFGVPSVIVARNHRDAGAPTYMYEFQYRPSFSSDMKPKTVIGDHGDELFSVFGAPFLKEGASEEEIRLSKMVMKFWANFARNGNPNGEGLPHWPEYNQKEGYLQIGANTQAAQKLKDKEVAFWTNLFAKKAVEKPPQTEHIEL fold2_WT_idx002932 test +2,6-dimethoxyphenol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKISRETLHQLIENKLCQAGLKREHAATVAEVLVYADARGIHAHGAVRVEYYAERISKGGTNREPEFRLEETGPCSAILHADNAAGQVAAKMGMEHAIKTAQQNGVAVVGISRMGHSGAISYFVQQAARAGFIGISMCQSDPMVVPFGGAEIYYGTNPLAFAAPGEGDEILTFDMATTVQAWGKVLDARSRNMSIPDTWAVDKNGVPTTDPFAVHALLPAAGPKGYGLMMMIDVLSGVLLGLPFGRQVSSMYDDLHAGRNLGQLHIVINPNFFSSSELFRQHLSQTMRELNAITPAPGFNQVYYPGQDQDIKQRKAAVEGIEIVDDIYQYLISDALYNTSYETKNPFAQ fold2_MD_idx002935 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) C=COC(=O)CC MPLDPVIQQVLDQLNRMPAPDYKHLSAQQFRSQQSLFPPVKKEPVAEVREFDMDLPGRTLKVRMYRPEGVEPPYPALVYYHGGGWVVGDLETHDPVCRVLAKDGRAVVFSVDYRLAPEHKFPAAVEDAYDALQWIAERAADFHLDPARIAVGGDSAGGNLAAVTSILAKERGGPALAFQLLIYPSTGYDPAHPPASIEENAEGYLLTGGMMLWFRDQYLNSLEELTHPWFSPVLYPDLSGLPPAYIATAQYDPLRDVGKLYAEALNKAGVKVEIENFEDLIHGFAQFYSLSPGATKALVRIAEKLRDALA fold2_WT_idx002947 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=C(O)CC(=O)C(=O)O MKVAVLGAAGGIGQALALLLKTQLPSGSELSLYDIAPVTPGVAVDLSHIPTAVKIKGFSGEDATPALEGADVVLISAGVAQKPGMDRSDLFNVNAGIVKNLVQQVAKTCPKACIGIITNPVNTTVAIAAEVLKKAGVYDKNKLFGVTTLDIIRSNTFVAELKGKQPGEVEVPVIGGHSGVTILPLLSQVPGVSFTEQEVADLTKRIQNAGTEVVEAKAGGGSATLSMGQAAARFGLSLVRALQGEQGVVECAYVEGDGQYARFFSQPLLLGKNGVEERKSIGTLSAFEQNALEGMLDTLKKDIALGEEFVNK fold2_MD_idx002951 test +cu2+ O=CC(O)CS(=O)(=O)[O-] MAAIAFIGLGQMGSPMASNLLQQGHQLRVFDVNAEAVRHLVDKGATPAANPAQAAKDAEFIITMLPNGDLVRNVLFGENGVCEGLSTDALVIDMSTIHPLQTDKLIADMQAKGFSMMDVPVGGTSANAITGTLLLLAGGTAEQVERATPILMAMGSELINAGGPGMGIRVKLINNYMSIALNALSAEAAVLCEALNLPFDVAVKVMSGTAAGKGHFTTSWPNKVLSGDLSPAFMIDLAHKDLGIALDVANQLHVPMPLGAASREVYSQARAAGRGRQDWSAILEQVRVSAGMTAKVKM fold2_MD_idx002960 test +cu2+ OC1OC[C@H](O)[C@H](O)[C@H]1O MSDQVSLGVVGIGKIARDQHLPAIDAEPGFKLTACASRHAEVTGVRNYRDLRALLAAERELDAVSLCAPPQVRYAQARAALEAGKHVMLEKPPGATLGEVAVLEALARERGLTLFATWHSRCASAVEPAREWLATRAIRAVQVRWKEDVRRWHPGQQWIWEPGGLGVFDPGIAALSIVTRILPRELVLREATLIVPSDVQTPIAAELDCADTDGVPVRAEFDWRHGPVEQWEIAVDTADGVLAISRGGAQLSIAGEPVELGPEREYPALYAHFHALIARGESDVDVRPLRLVADAFLFGRRVQTDAFGR fold2_MD_idx002968 test +menadione CC(=O)Oc1ccc([N+](=O)[O-])cc1 MKEGKHFVLVHGACHGGWSWYKLKPLLEAAGHKVTALDLAASGTDLRKIEELRTLYDYTLPLMELMESLSADEKVILVGHSLGGMNLGLAMEKYPQKIYAAVFLAAFMPDSVHNSSFVLEQYNERTPAENWLDTQFLPYGSPEEPLTSMFFGPKFLAHKLYQLCSPEDLALASSLVRPSSLFMEDLSKAKYFTDERFGSVKRVYIVCTEDKGIPEEFQRWQIDNIGVTEAIEIKGADHMAMLCEPQKLCASLLEIAHKYN fold2_WT_idx002975 test +h2o2 CCC(=O)SCC[N+](C)(C)C MRPPQCLLHTPSLASPLLLLLLWLLGGGVGAEGREDAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPGGTGGNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLSDTPEALINAGDFHGLQVLVGVVKDEGSYFLVYGAPGFSKDNESLISRAEFLAGVRVGVPQVSDLAAEAVVLHYTDWLHPEDPARLREALSDVVGDHNVVCPVAQLAGRLAAQGARVYAYVFEHRASTLSWPLWMGVPHGYEIEFIFGIPLDPSRNYTAEEKIFAQRLMRYWANFARTGDPNEPRDPKAPQWPPYTAGAQQYVSLDLRPLEVRRGLRAQACAFWNRFLPKLLSATDTLDEAERQWKAEFHRWSSYMVHWKNQFDHYSKQDRCSDL fold2_WT_idx002980 test +nadh CC(=O)Oc1ccc([N+](=O)[O-])cc1 MANPYERGPNPTDALLEASSGPFSVSEENVSRLSASGFGGGTIYYPRENNTYGAVAISPGYTGTEASIAWLGERIASHGFVVITIDTITTLDQPDSRAEQLNAALNHMINRASSTVRSRIDSSRLAVMGHSMGGGGTLRLASQRPDLKAAIPLTPWHLNKNWSSVTVPTLIIGADLDTIAPVATHAKPFYNSLPSSISKAYLELDGATHFAPNIPNKIIGKYSVAWLKRFVDNDTRYTQFLCPGPRDGLFGEVEEYRSTCPF fold2_WT_idx002986 test +nadh N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKEAIAEKRASWRKATENGFKVGTYEELIPQADLVINLTPDKAHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG fold2_MD_idx002986 test +nadh N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKEAIAEKRASWRKATENGFKVGTYEELIPQADLVINLTPDKAHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG fold2_MD_idx002989 test +1,4-naphthoquinone CCCCCC(O)=N[C@H]1CCOC1=O MTVKKLYFVPAGRCMLDHSSVNSTLTPGELLDLPVWCYLLETEEGPILVDTGMPESAVNNEGLFNGTFVEGQVLPKMTEEDRIVNILKRVGYEPEDLLYIISSHLHFDHAGGNGAFINTPIIVQRAEYEAAQHSEEYLKECILPNLNYKIIEGDYEVVPGVQLLHTPGHTPGHQSLLIETEKSGPVLLTIDASYTKENFENEVPFAGFDSELALSSIKRLKEVVMKEKPIVFFGHDIEQERGCKVFPEYI fold2_WT_idx002991 test +2,5-dimethyl-1,4-benzoquinone CC(O)CC(O)=N[C@H]1CCOC1=O MTVKKLYFVPAGRCMLDHSSVNSTLTPGELLDLPVWCYLLETEEGPILVDTGMPESAVNNEGLFNGTFVEGQVLPKMTEEDRIVNILKRVGYEPEDLLYIISSHLHFDHAGGNGAFINTPIIVQRAEYEAAQHSEEYLKECILPNLNYKIIEGDYEVVPGVQLLHTPGHTPGHQSLLIETEKSGPVLLTIDASYTKENFENEVPFAGFDSELALSSIKRLKEVVMKEKPIVFFGHDIEQERGCKVFPEYI fold2_WT_idx002992 test +2,3-dichloro-1,4-naphthoquinone CCCCCCCC(O)=N[C@H]1CCOC1=O MTVKKLYFVPAGRCMLDHSSVNSTLTPGELLDLPVWCYLLETEEGPILVDTGMPESAVNNEGLFNGTFVEGQVLPKMTEEDRIVNILKRVGYEPEDLLYIISSHLHFDHAGGNGAFINTPIIVQRAEYEAAQHSEEYLKECILPNLNYKIIEGDYEVVPGVQLLHTPGHTPGHQSLLIETEKSGPVLLTIDASYTKENFENEVPFAGFDSELALSSIKRLKEVVMKEKPIVFFGHDIEQERGCKVFPEYI fold2_WT_idx002993 test +2-hydroxy-1,4-naphthoquinone CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C MTVTDIILIHGALNRGACYDAVVPLLEARGYRVHAPDLTGHTPGDGGHLSVVDMEHYTRPVADILARAEGQSILLGHSLGGASISWLAQHHPDKVAGLIYLTAVLTAPGITPETFVLPGEPNRGTPHALDLIQPVDEGRGLQADFSRLERLREVFMGDYPGEGMPPAEQFIQTQSTVPFGTPNPMEGRALEIPRLYIEALDDVVIPIAVQRQMQKEFPGPVAVVSLPASHAPYYSMPERLAEAIADFADAPAEYRQTATKAGPDRPAGADGGRADRADLP fold2_WT_idx002995 test +br- N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAVTMYYEDDVEVSALAGKQIAVIGYGSQGHAHAQNLRDSGHNVIIGLPHGLDFDKAKEDGFETFEVGEAVAKADVIMVLAPDELQQSIYEEDIKPNLKAGSALGFAHGFNIHFGYIKVPEDVDVFMVAPKAPGHLVRRTYTEGFGTPALFVSHQNASGHAREIAMDWAKGIGCARVGIIETTFKEETEEDLFGEQAVLCGGLTALVEAGFETLTEAGYAGELAYFEVLHEMKLIVDLMYEGGFTKMRQSISNTAEFGDYVTGPRIITDAVKKNMKLVLADIQSGKFAQDFVDDFKAGRPKLTAYREAAKNLEIEKIGAELRKAMPFTQSGDDDAFKIYQ fold2_MD_idx002996 test +h2o2 CCCCCCCCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MIRRCFQVAARLGHHRGLLEAPRILPRLNPASAFGSSTDSMFSRFLPEKTDLKDYALPNASWCSDMLSLYQEFLEKTKSSGWIKLPSFKSNRDHIRGLKLPSGLAVSSDKGDCRIFTRCIQVEGQGFEYVIFFQPTQKKSVCLFQPGSYLEGPPGFAHGGSLAAMMDETFSKTAFLAGEGLFTLSLNIRFKNLIPVDSLVVMDVELDKIEDQKLYMSCIAHSRDQQTVYAKSSGVFLQLQLEEESPQ fold2_WT_idx003006 test +nadh N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MLSTRTAAVAASASPASPWKLGGRSEGGASCDGCRTYRNTLRRRAAPAKVRALPPRRVDAVAMVSNAETETEKEQEEAAAASEELPVMPWATSVASGYTLLRDPHHNKGLAFTEEERDGHYLRGLLPPAVLSQELQIKKFMNTLRQYQTPLQRYIAMMNLQETDERLFYKLLIDNVVELLPFVYTPTVGEAAQKYGSIFGRPQGLYVSLKDKGKVLEVLRNWPHRNIQVICVTDGERILGLGDLGCQGMGIPVGKLALYTALGGVDPSVCLPITIDVGTNNEFLLNDEFYIGLRQKRATGEEYDELIEEFMSAVKQFYGEKVLIQFEDFANHNAFDLLEKYSKSHLVFNDDIQGTASVVLAGLLAALKMVGGTLAEQTYLFLGAGEAGTGIAELIALEISKQTNAPIEECRKKVWLVDSKGLIVDSRKGSLQPFKKPWAHEHEPLKTLYDAVQSIKPTVLIGTSGVGRTFTKEIIEAMSSFNERPIIFSLSNPTSHSECTAEQAYTWSQGRSIFASGSPFAPVEYEGKTFVPGQSNNAYIFPGLGLGLVISGAVRVHEDMLLAASKALADQATQDNFEKGSIFPPFTSIRKISAHIAAAVAGKAYELGLATRLPPPSDLVKYAENCMYTPVYRNYR fold2_MD_idx003015 test +h2o2 O=C(CO)[C@H](O)[C@H](O)COP(=O)(O)O MNKNKNIGIILAGGVGSRMGLGYPKQFSKIAGKTALEHTLAIFQEHKEIDEIIIVSERTSYRRIEDIVSKLDFSKVNRIIFGGKERSDSTLSAITALQDEPENTKLIIHDAVRPLLATEIISECIAKLDKYNAVDVAIPAVDTIVHVNNDTQEIIKIPKRAEYYQGQTPQAFKLGTLKKAYDIYTQGGIEGTCDCSIVLKTLPEERVGIVSGSETNIKLTRPVDLFIADKLFQSRSHFSLRNITSIDRLYDMKDQVLVVIGGSYGIGAHIIDIAKKFGIKTYSLSRSNGVDVGDVKSIEKAFAEIYAKEHKIDHIVNTAAVLNHKTLVSMSYEEILTSINVNYTGMINAVITAYPYLKQTHGSFLGFTSSSYTRGRPFYAIYSSAAAAVVNLTQAISEEWLPDNIKINCVNPERTKTPMRTKAFGIEPEGTLLDAKTVAFASLVVLASRETGNIIDVVLKDEEYITNILADLYK fold2_MD_idx003017 test +h2o2 CCCCC/C=C\C/C=C\CCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MTSMTQSLREVIKAMTKARNFERVLGKITLVSAAPGKVICEMKVEEEHTNAIGTLHGGLTATLVDNISTMALLCTERGAPGVSVDMNITYMSPAKLGEDIVITAHVLKQGKTLAFTSVDLTNKATGKLIAQGRHTKHLGN fold2_WT_idx003019 test +n-acetyl-l-tryptophanamide N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSDIIWTKTDEAPLFASYSLFPIVQSFLKKGGIEIEQVDISLAGRILAAFDDILDGSHEDGLKILGELTTSKEANIIKLPNISATIPQLNAAISELRSLGFNIPTYPNEIKNENDKNVASRYAKVLGSAVNPVLRQGNSDRRCVRAVKEFARSNPHDIGKWSKEVKTRVAYMQKGDFYANERSIISERDDTFLVKFKGEDGTEKTLKELEILRGEVVDATFMSVKELDKFYEKAFKEAKQQGLLVSLHLKATMMKVSDPVIFAHAIEVFFKEAFLEFGEIFADLGVKAQNGLKDIFAKISSLNEPLRAKILAKFGEILDDSASLAMVDPSQGITNFHVPNDVIIDASMPAMIRNSGKMRGKDGKEEQTLAIIPDRTYATLYEACIEELKENGALDVRTIGSVSNVGLMAKKAEEYGSHDKTFIAQSDGEFIVSSKNGDEIFRFGVQKGDIFRMTQAKDDAIEAWINLALKRAKEAKEPLIFWLDAARAHDINLIKKLKRRLGEFEAANIKFEILDYAAACKKTLETIRSGKNVISVSGNVLRDYLTDLFPILELGTSSKMLSVVPLLSGGAMFETGAGGTAPMHARDMIASNHLRWDSLGEYLALIASLEHLSASRGEKKAEILSRTLNGAVAAYLKNNRSPKSGVKSPDARASHFYLALYWADELARNGAELAGKFRQMAQDLSQNEAEILKELCDVQGISVDFGGYFMPDEVKAAQIMRPSKILNQIIG fold2_MD_idx003024 test +n-acetyl-l-tryptophanamide N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSDIIWTKTDEAPLFASYSLFPIVQSFLKKGGIEIEQVDISLAGRILAAFDDILDGSHEDGLKILGELTTSKEANIIKLPNISATIPQLNAAISELRSLGFNIPTYPNEIKNENDKNVASRYAKVLGSAVNPVLRQGNSDRRCVRAVKEFARSNPHDIGKWSKEVKTRVAYMQKGDFYANERSIISERDDTFLVKFKGEDGTEKTLKELEILRGEVVDATFMSVKELDKFYEKAFKEAKQQGLLVSLHLKATMMKVSDPVIFAHAIEVFFKEAFLEFGEIFADLGVKAQNGLKDIFAKISSLNEPLRAKILAKFGEILDDSASLAMVDPSQGITNFHVPNDVIIDASMPAMIRNSGKMRGKDGKEEQTLAIIPDRTYATLYEACIEELKENGALDVRTIGSVSNVGLMAKKAEEYGSHDKTFIAQSDGEFIVSSKNGDEIFRFGVQKGDIFRMTQAKDDAIEAWINLALKRAKEAKEPLIFWLDAARAHDINLIKKLKRRLGEFEAANIKFEILDYAAACKKTLETIRSGKNVISVSGNVLRDYLTDLFPILELGTSSKMLSVVPLLSGGAMFETGAGGTAPMHARDMIASNHLRWDSLGEYLALIASLEHLSASRGEKKAEILSRTLNGAVAAYLKNNRSPKSGVKSPDARASHFYLALYWADELARNGAELAGKFRQMAQDLSQNEAEILKELCDVQGISVDFGGYFMPDEVKAAQIMRPSKILNQIIG fold2_MD_idx003025 test +h2o2 N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSYDQIEVPDDGEKITVDEETGELSVPDNPIIPIIHGDGIGTDVGPAAQKVLDAAAEATGRSVSWMRVYAGSSARDKYDENLPEDTVSAIRNHRVAIKGPLTTPVGAGFRSLNVALRKKLDLYANVRPTYHLDGVPSPVKNPSAMDMVTFRENTEDVYAGIEWEAGTDEVQKVKEFVEEEMGADGVIHDGPVGIGIKPITEFGTKRLVREAIEYALENDRPSVTLVHKGNIMKFTEGAFRDWGYELAEEEFGDVTITEDELWEEYDGERPEDKVVVKDRIADNMLQQLLTSTADYDVIATMNLNGDYMSDAAGAQIGGLGIAPGANFGEGLCLAEPVHGSAPDIAGEDKANPTAMILSGRLMFEYMGWKDAGKLIRDAVEKTISDGDVTPDLERQIEGGNKLATSEYADKVVENIKELA fold2_MD_idx003038 test +h2o2 C[C@@H](O)C(=O)SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O MVVGRGLLGRRSLAALGAACARRGLGPALLGVFCHTDLRKNLTVDEGTMKVEVLPALTDNYMYLVIDDETKEAAIVDPVQPQKVVDAARKHGVKLTTVLTTHHHWDHAGGNEKLVKLESGLKVYGGDDRIGALTHKITHLSTLQVGSLNVKCLATPCHTSGHICYFVSKPGGSEPPAVFTGDTLFVAGCGKFYEGTADEMCKALLEVLGRLPPDTRVYCGHEYTINNLKFARHVEPGNAAIREKLAWAKEKYSIGEPTVPSTLAEEFTYNPFMRVREKTVQQHAGETDPVTTMRAVRREKDQFKMPRD fold2_WT_idx003040 test +h2o2 O=C(O)CCC(=O)C(=O)O MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGWHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL fold2_MD_idx003053 test +h2o2 N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MHIGLVGLGRMGLNLALNMLDHGHEVRGYDIIKATVDKAAAQGIKGAYSLEELAGQLKTPRLVWLMIPAGKAVDEVIEQLAPLLAPGDIIVDGGNSHYRDTLRRYKFLKEKGIHLVDSGTSGGVEGARHGACCMVGAEDEVFAYLEPLFKDITVPGGYLHTGPPGSGHYVKMVHNGIEYGMMQAIGEGMEVLAGAPFKLDLKEVARVWRHGSVIRGWLMDLMEKALAKDNTLDGIKDIAYSSGEGLWTIEEALRLKVPAPVITAALLMRYRSEQEESFATKVVAALRHEFGGHDVARK fold2_MD_idx003063 test +h2o2 N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MHIGLVGLGRMGLNLALNMLDHGHEVRGYATTKATVDKAAAQGIKGAYSLEELAGQLKTPRLVWLMIPAGKAVDEVIEQLAPLLAPGDIIVDGGNSHYRDTLRRYKFLKEKGIHLVDSGTSGGVEGARHGACCMVGAEDEVFAYLEPLFKDITVPGGYLHTGPPGSGHYVKMVHNGIEYGMMQAIGEGMEVLAGAPFKLDLKEVARVWRHGSVIRGWLMDLMEKALAKDNTLDGIKDIAYSSGEGLWTIEEALRLKVPAPVITAALLMRYRSEQEESFATKVVAALRHEFGGHDVARK fold2_MD_idx003067 test +h2o2 N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MHIGLVGLGRMGLNLALNMLDHGHEVRGYAIGKATVDKAAAQGIKGAYSLEELAGQLKTPRLVWLMIPAGKAVDEVIEQLAPLLAPGDIIVDGGNSHYRDTLRRYKFLKEKGIHLVDSGTSGGVEGARHGACCMVGAEDEVFAYLEPLFKDITVPGGYLHTGPPGSGHYVKMVHNGIEYGMMQAIGEGMEVLAGAPFKLDLKEVARVWRHGSVIRGWLMDLMEKALAKDNTLDGIKDIAYSSGEGLWTIEEALRLKVPAPVITAALLMRYRSEQEESFATKVVAALRHEFGGHDVARK fold2_MD_idx003071 test +h2o2 N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MHIGLVGLGRMGLNLALNMLDHGHEVRGYAITKATVDKAAAQGIKGAYSLEELAGQLKTPRLVWLMIPAGKAVDEVIEQLAPLLAPGDIIVDGGNSHYRDTLRRYKFLKEKGIHLVDSGTSGGVEGARHGACCMVGAEDEVFAYLEPLFKDITVPGGYLHTGPPGSGHYVKMVHNGIEYGMMQAIGEGMEVLAGAPFKLDLKEVARVWRHGSVIRGWLMDLMEKALAKDNTLDGIKDIAYSSGEGLWTIEEALRLKVPAPVITAALLMRYRSEQEESFATKVVAALRHEFGGHDVARK fold2_MD_idx003073 test +h2o2 OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MYKDLEGKVVVITGSSTGLGKSMAIRFATEKAKVVVNYRSKEDEANSVLEEIKKVGGEAIAVKGDVTVESDVINLVQSAIKEFGKLDVMINNAGLENPVSSHEMSLSDWNKVIDTNLTGAFLGSREAIKYFVENDIKGTVINMSSVHEKIPWPLFVHYAASKGGMKLMTKTLALEYAPKGIRVNNIGPGAINTPINAEKFADPEQRADVESMIPMGYIGEPEEIAAVAAWLASSEASYVTGITLFADGGMTQYPSFQAGRG fold2_MD_idx003079 test +h2o2 O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MSGSENRCRFQKEVDKFFDTLRERTLRDHPQELCEYLMENAKKVAAELRGEVCERIPDAVSPELRSRALTIVVLGASGDGAKKKTFPALFQLYCNGMLPRDVNILGYARSTMEDVEKWKKDTLAGFFTRLDERGCHVGNFLRRISYMTGSYDRDEDFARLNERILRMEEAFQGPEKGGNRLFYLALPPSVFVGVCRGLSKGAMQKPELGWVRLIVEKPFGRDTETSEQLSNQLKPLFNERQVFRIDHYLGKEMVQNIIVTRFANRVFSALWNSNSIACVQITFKEKIGTAGRGGYFDSIGIIRDVIQNHLTQILSLLTMEKPRSLSAEDIRDEKVQVLRQVVPANPAECVLGQYTASADGSTPGYLDDPSVPKGSHCPTFAVLRLHVNNDRWHGVPFIIRAGKALEERLLDIRIQFKDEIRPFGESTQRNELVIRAQPSEAMYLKLTAKTPGLLNDTHQTELDLTYERRYDVTLPDAYESLIHEALLGNSTNFVRVDELDAAWRIYTPLLHAIDRGEVKVLPYAAGSCGPEEAQEFIRISGYKTTNGNAYKCSNA fold2_MD_idx003090 test +h2o2 O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MAEQVALSRTQVCGILREELFQGDAFHQSDTHIFIIMGASGDLAKKKIYPTIWWLFRDGLLPENTFIVGYARSRLTVADIRKQSEPFFKATPEEKLKLEDFFARNSYVAGQYDDAASYQRLNSHMNALHLGSQANRLFYLALPPTVYEAVTKNIHESCMSQIGWNRIIVEKPFGRDLQSSDRLSNHISSLFREDQIYRIDHYLGKEMVQNLMVLRFANRIFGPIWNRDNIACVILTFKEPFGTEGRGGYFDEFGIIRDVMQNHLLQMLCLVAMEKPASTNSDDVRDEKVKVLKCISEVQANNVVLGQYVGNPDGEGEATKGYLDDPTVPRGSTTATFAAVVLYVENERWDGVPFILRCGKALNERKAEVRLQFHDVAGDIFHQQCKRNELVIRVQPNEAVYTKMMTKKPGMFFNPEESELDLTYGNRYKNVKLPDAYERLILDVFCGSQMHFVRSDELREAWRIFTPLLHQIELEKPKPIPYIYGSRVPTEADELMKRVGFQYEGTYKWVNPHKL fold2_MD_idx003097 test +h2o2 OCCO MNLSLSDLHRQVSRLVQQESGDCTGKLRGNVAANKETTFQGLTIASGARESEKVFAQTVLSHVANIVLTQEDTAKLLQSTVKHNLNNYELRSVGNGNSVLVSLRSDQMTLQDAKVLLEAALRQESGARGHVSSHSHSVLHAPGTPVREGLRSHLDPRTPPLPPRERPHTSGHHGAGEARATAPSTVSPYGPEARAELSSRLTTLRNTLAPATNDPRYLQACGGEKLNRFRDIQCCRQTAVRADLNANYIQVGNTRTIACQYPLQSQLESHFRMLAENRTPVLAVLASSSEIANQRFGMPDYFRQSGTYGSITVESKMTQQVGLGDGIMADMYTLTIREAGQKTISVPVVHVGNWPDQTAVSSEVTKALASLVDQTAETKRNMYESKGSSAVADDSKLRPVIHCRAGVGRTAQLIGAMCMNDSRNSQLSVEDMVSQMRVQRNGIMVQKDEQLDVLIKLAEGQGRPLLNS fold2_WT_idx003097 test +h2o2 N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 MRILLSNDDGVHAPGIQTLAKALREFADVQVVAPDRNRSGASNSLTLESSLRTFTFENGDIAVQMGTPTDCVYLGVNALMRPRPDIVVSGINAGPNLGDDVIYSGTVAAAMEGRHLGFPALAVSLDGHKHYDTAAAVTCSILRALCKEPLRTGRILNINVPDLPLDQIKGIRVTRCGTRHPADQVIPQQDPRGNTLYWIGPPGGKCDAGPGTDFAAVDEGYVSITPLHVDLTAHSAQDVVSDWLNSVGVGTQW fold2_WT_idx003099 test +h2o2 [Co+2] MKQSHFFAHLSRLKLINRWPLMRNVRTENVSEHSLQVAMVAHALAAIKNRKFGGNVNAERIALLAMYHDASEVLTGDLPTPVKYFNSQIAQEYKAIEKIAQQKLVDMVPEELRDIFAPLIDEHAYSDEEKSLVKQADALCAYLKCLEELAAGNNEFLLAKTRLEATLEARRSQEMDYFMEIFVPSFHLSLDEISQDSPL fold2_WT_idx003101 test +h2o2 C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C MSVIAITGSASGIGAALKELLARAGHTVIGIDRGQADIEADLSTPGGRETAVAAVLDRCGGVLDGLVCCAGVGVTAANSGLVVAVNYFGVSALLDGLAEALSRGQQPAAVIVGSIAATQPGAAELPMVEAMLAGDEARAIELAEQQGQTHLAFAGSKYAVTCLARRNVVDWAGRGVRLNVVAPGAVETPLLQASKADPRYGESTRRFVAPLGRGSEPREVAEAIAFLLGPQASFIHGSVLFVDGGMDALMRAKTF fold2_MD_idx003105 test +h2o2 N=c1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(O)n1 MRILLSNDDGVHAPGIQTLAKALREFADVQVVAPDRNRSGASNSLTLESSLRTFTFENGDIAVQMGTPTDCVYLGVNALMRPRPDIVVSGINAGPNLGDDVIYSGTVAAAMEGRHLGFPALAVSLDGHKHYDTAAAVTCSILRALCKEPLRTGRILNINVPDLPLDQIKGIRVTRCGTRHPADQVIPQQDPRGNTLYWIGPPGGKCDAGPGTDFAAVDEGYVSITPLHVDLTAHSAQDVVSDWLNSVGVGTQW fold2_WT_idx003106 test +h2o2 OCC(O)CO MAAERVFISPAKYVQGKNVITKIANYLEGIGNKTVVIADEIVWKIAGHTIVNELKKGNIAAEEVVFSGEASRNEVERIANIARKAEAAIVIGVGGGKTLDTAKAVADELDAYIVIVPTAASTDAPTSALSVIYSDDGVFESYRFYKKNPDLVLVDTKIIANAPPRLLASGIADALATWVEARSVIKSGGKTMAGGIPTIAAEAIAEKCEQTLFKYGKLAYESVKAKVVTPALEAVVEANTLLSGLGFESGGAAAAHAIHNGFTALEGEIHHLTHGEKVAFGTLVQLALEEHSQQEIERYIELYLSLDLPVTLEDIKLKDASREDILKVAKAATAEGETIHNAFNVTADDVADAIFAADQYAKAYKEKHRK fold2_MD_idx003114 test +h2o2 CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)O MTLRAAVFDLDGVLALPAVFGVLGRTEEALALPRGLLNDAFQKGGPEGATTRLMKGEITLSQWIPLMEENCRKCSETAKVCLPKNFSIKEIFDKAISARKINRPMLQAALMLRKKGFTTAILTNTWLDDRAERDGLAQLMCELKMHFDFLIESCQVGMVKPEPQIYKFLLDTLKASPSEVVFLDDIGANLKPARDLGMVTILVQDTDTALKELEKVTGIQLLNTPAPLPTSCNPSDMSHGYVTVKPRVRLHFVELGSGPAVCLCHGFPESWYSWRYQIPALAQAGYRVLAMDMKGYGESSAPPEIEEYCMEVLCKEMVTFLDKLGLSQAVFIGHDWGGMLVWYMALFYPERVRAVASLNTPFIPANPNMSPLESIKANPVFDYQLYFQEPGVAEAELEQNLSRTFKSLFRASDESVLSMHKVCEAGGLFVNSPEEPSLSRMVTEEEIQFYVQQFKKSGFRGPLNWYRNMERNWKWACKSLGRKILIPALMVTAEKDFVLVPQMSQHMEDWIPHLKRGHIEDCGHWTQMDKPTEVNQILIKWLDSDARNPPVVSKM fold2_WT_idx003114 test +h2o2 C[n+]1cn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c2[nH]c(=N)nc(O)c21 MAEEVSTLMKATVLMRQPGRVQEIVGALRKGGGDRLQVISDFDMTLSRFAYNGKRCPSSYNILDNSKIISEECRKELTALLHHYYPIEIDPHRTVKEKLPHMVEWWTKAHNLLCQQKIQKFQIAQVVRESNAMLREGYKTFFNTLYHNNIPLFIFSAGIGDILEEIIRQMKVFHPNIHIVSNYMDFNEDGFLQGFKGQLIHTYNKNSSACENSGYFQQLEGKTNVILLGDSIGDLTMADGVPGVQNILKIGFLNDKVEERRERYMDSYDIVLEKDETLDVVNGLLQHILCQGVQLEMQGP fold2_WT_idx003120 test +h2o2 O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O MAEEVSTLMKATVLMRQPGRVQEIVGALRKGGGDRLQVISDFDMTLSRFAYNGKRCPSSYNILDNSKIISEECRKELTALLHHYYPIEIDPHRTVKEKLPHMVEWWTKAHNLLCQQKIQKFQIAQVVRESNAMLREGYKTFFNTLYHNNIPLFIFSAGIGDILEEIIRQMKVFHPNIHIVSNYMDFNEDGFLQGFKGQLIHTYNKNSSACENSGYFQQLEGKTNVILLGDSIGDLTMADGVPGVQNILKIGFLNDKVEERRERYMDSYDIVLEKDETLDVVNGLLQHILCQGVQLEMQGP fold2_WT_idx003121 test +h2o2 C[C@@H](O)CO MTKIITSPSKFIQGPDELSRLSAYTERLGKKAFIIADDFVTGLVGKTVEESYAGKETGYQMALFGGECSKPEIERLCEMSKSEEADVVVGIGGGKTLDTAKAVGYYNNIPVIVAPTIASTDAPTSALSVIYKENGEFEEYLMLPLNPTFVIMDTKVIASAPARLLVSGMGDALATYFEARATKRANKTTMAGGRVTEAAIALAKLCYDTQILEGLKAKLAAEKHLVTEAVEKIIEANTYLSGIGSESGGLAAAHAIHNGLTVLEETHHMYHGEKVAFGTLAQLILEDAPKAEIEEVVSFCLSVGLPVTLGDLGVKELNEEKLRKVAELSCAEGETIYNMPFEVTPDLVYAAIVTADSVGRYYKEKWA fold2_MD_idx003124 test +h2o2 Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O MANIDLHFHSRTSDGALTPTEVIDRAAARAPALLALTDHDCTGGLAEAAAAAARRGIPFLNGVEVSVSWGRHTVHIVGLGIDPAEPALAAGLKSIREGRLERARQMGASLEAAGIAGCFDGAMRWCDNPEMISRTHFARHLVDSGAVKDMRTVFRKYLTPGKPGYVSHQWASLEDAVGWIVGAGGMAVIAHPGRYDMGRTLIERLILDFQAAGGQGIEVASGSHSLDDMHKFALHADRHGLYASSGSDFHAPGEGGRDVGHTEDLPPICRPIWRELEARILRPAD fold2_WT_idx003127 test +h2o2 CCCCCCCCCCCCCCCC/C=C\OC[C@@H](O)COP(=O)(O)OCCN MHPMRRAVVLVVTVALVLAFPGPAAGETTRTTDNPWLDARVLNMAHAGGENEAPANTLYAFKRAVKLGANMLELDVQSTKDDQLVVIHNATVDQTTDGTGKVRDLTFEQVHELDAAYNFIPGRHAVPGEPPESYPLRGVRTGEKKPPPGYQPSDFAIPKLADVLEAFPRTPINIEIKGTSDADIPSFLHNAKLLARLLKKTGRTDFIVTSFNDLAVAKFHLLAPDIPIAPGMAGLAAYFLLGVKPMHGTVALQIPVRYQGLEIATPEFIRRAHADGYAVHVWFSGTAPDDEATYNRIIDSCADGLMPAYPALLERILDERGIERPGRPGVDPCG fold2_WT_idx003149 test +h2o2 CCOP(=O)(OCC)Oc1ccc([N+](=O)[O-])cc1 MAKLIALTLLGMGLALFRNHQSSYQTRLNALREVQPVELPNCNLVKGIETGSEDLEILPNGLAFISSGLKYPGIKSFNPNSPGKILLMDLNEEDPTVLELGITGSKFDVSSFNPHGISTFTDEDNAMYLLVVNHPDAKSTVELFKFQEEEKSLLHLKTIRHKLLPNLNDIVAVGPEHFYGTNDHYFLDPYLQSWEMYLGLAWSYVVYYSPSEVRVVAEGFDFANGINISPDGKYVYIAELLAHKIHVYEKHANWTLTPLKSLDFNTLVDNISVDPETGDLWVGCHPNGMKIFFYDSENPPASEVLRIQNILTEEPKVTQVYAENGTVLQGSTVASVYKGKLLIGTVFHKALYCEL fold2_WT_idx003153 test +h2o2 OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO MKLNKQNLTQLAPEVKLPAYTLADTRQGIAHIGVGGFHRAHQAYYTDALMNTGEGLDWSICGVGLRSEDRKAADDLAGQDYLFTLYELGDTDDTEVRVIGSISDMLLAEDSAQALIDKLASPEIRIVSLTITEGGYCIDDSNGEFMAHLPQIQHDLAHPSSPKTVFGFICAALTQRRAAGIPAFTVMSCDNLPHNGAVTRKALLAFAALHNAELHDWIKAHVSFPNAMVDRITPMTSTAHRLQLHDEHGIDDAWPVVCEPFVQWVLEDKFVNGRPAWEKVGVQFTDDVTPYEEMKIGLLNGSALALTYLGFLKGYRFVHETMNDPLFVAYMRAYMDLDVTPNLAPVPGIDLTDYKQTLVDRFSNQAIADQLERVCSDGSSAFPKFTVPTINRLIADGRETERAALVVAAWALYLKGVDENGVSYTIPDPRAEFCQGLVSDDALISQRLLAVEEIFGTAIPNSPEFVAAFERCYGSLRDNGVTTTLKHLLKKPV fold2_MD_idx003153 test +h2o2 N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MEVGFLGLGIMGKAMSMNLLKNGFKVTVWNRTLSKCDELVEHGASVCESPAEVIKKCKYTIAMLSDPCAALSVVFDKGGVLEQICEGKGYIDMSTVDAETSLKINEAITGKGGRFVEGPVSGSKKPAEDGQLIILAAGDKALFEESIPAFDVLGKRSFYLGQVGNGAKMKLIVNMIMGSMMNAFSEGLVLADKSGLSSDTLLDILDLGAMTNPMFKGKGPSMNKSSYPPAAPLKHQQKDMRLALALGDENAVSMPVAAAANEAFKKARSLGLGDLDFSAVIEAVKFSRE fold2_MD_idx003175 test +h2o2 N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MEVGFLGLGIMGKAMSMNLLKNGFKVTVWNRTLSKCDELVEHGASVCESPAEVIKKCKYTIAMLSDPCAALSVVFDKGGVLEQICEGKGYIDMSTVDAETSLKINEAITGKGGRFVEGPVSGSKKPAEDGQLIILAAGDKALFEESIPAFDVLGKRSFYLGQVGNGAKMKLIVAMIMGSMMNAFSEGLVLADKSGLSSDTLLDILDLGAMTNPMFKGKGPSMNKSSYPPAFPLKHQQKDMRLALALGDENAVSMPVAAAANEAFKKARSLGLGDLDFSAVIEAVKFSRE fold2_MD_idx003177 test +h2o2 CC(C)[C@H](C(=O)O)[C@@H](O)C(=O)O MKKRIALLPGDGIGPEVLESATDVLKSVAERFNHEFEFEYGLIGGAAIDEHHNPLPEETVAACKNADAILLGAVGGPKWDQNPSELRPEKGLLSIRKQLDLFANLRPVKVFESLSDASPLKKEYIDNVDFVIVRELTGGLYFGQPSKRYVNTEGEQEAVDTLFYKRTEIERVIREGFKMAAARKGKVTSVDKANVLESSRLWREVAEDVAQEFPDVKLEHMLVDNAAMQLIYAPNQFDVVVTENMFGDILSDAASMLTGSLGMLPSASLSSSGLHLFEPVHGSAPDIAGKGMANPFAAILSAAMLLRTSFGLEEEAKAVEDAVNKVLASGKRTRDLARSEEFSSTQAITEEVKAAIMSENTISNV fold2_MD_idx003182 test +h2o2 CC(O)=N[C@@H]1[C@@H](O)C[C@](Oc2ccc3c(C)cc(=O)oc3c2)(C(=O)O)O[C@H]1C(O)[C@H](O)CO MEEVTTCSFNSPLFRQEDDRGITYRIPALLYIPPTHTFLAFAEKRSTRRDEDALHLVLRRGLRIGQLVQWGPLKPLMEATLPGHRTMNPCPVWEQKSGCVFLFFICVRGHVTERQQIVSGRNAARLCFIYSQDAGCSWSEVRDLTEEVIGSELKHWATFAVGPGHGIQLQSGRLVIPAYTYYIPSWFFCFQLPCKTRPHSLMIYSDDLGVTWHHGRLIRPMVTVECEVAEVTGRAGHPVLYCSARTPNRCRAEALSTDHGEGFQRLALSRQLCEPPHGCQGSVVSFRPLEIPHRCQDSSSKDAPTIQQSSPGSSLRLEEEAGTPSESWLLYSHPTSRKQRVDLGIYLNQTPLEAACWSRPWILHCGPCGYSDLAALEEEGLFGCLFECGTKQECEQIAFRLFTHREILSHLQGDCTSPGRNPSQFKSN fold2_WT_idx003183 test +h2o2 N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKVAVLPGDGIGPEVTEAALKVLRALDEAEGLGLAYEVFPFGGAAIDAFGEPFPEPTRKGVEEAEAVLLGSVGGPKWDGLPRKIRPETGLLSLRKSQDLFANLRPAKVFPGLERLSPLKEEIARGVDVLIVRELTGGIYFGEPRGMSEAEAWNTERYSKPEVERVARVAFEVARKRRKHVVSVDKANVLEVGEFWRKTVEEVGRGYPDVALEHQYVDAMAMHLVRSPARFDVVVTGNIFGDILSDLASVLPGSLGLLPSASLGRGTPVFEPVHGSAPDIAGKGLANPTAAILSAAMMLEHAFGLVELARKVEDAVAKALLEAPPPDLGGSAGTEAFTATVLRHLA fold2_MD_idx003184 test +nitrite O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO MKNQFQYCCIVILSVVMLFVSLLIPQASSAAVNGKGMNPDYKAYLMAPLKKIPEVTNWETFENDLRWAKQNGFYAITVDFWWGDMEKNGDQQFDFSYAQRFAQSVKNAGMKMIPIISTHQCGGNVGDDCNVPIPSWVWNQKSDDSLYFKSETGTVNKETLNPLASDVIRKEYGELYTAFAAAMKPYKDVIAKIYLSGGPAGELRYPSYTTSDGTGYPSRGKFQAYTEFAKSKFRLWVLNKYGSLNEVNKAWGTKLISELAILPPSDGEQFLMNGYLSMYGKDYLEWYQGILENHTKLIGELAHNAFDTTFQVPIGAKIAGVHWQYNNPTIPHGAEKPAGYNDYSHLLDAFKSAKLDVTFTCLEMTDKGSYPEYSMPKTLVQNIATLANEKGIVLNGENALSIGNEEEYKRVAEMAFNYNFAGFTLLRYQDVMYNNSLMGKFKDLLGVTPVMQTIVVKNVPTTIGDTVYITGNRAELGSWDTKQYPIQLYYDSHSNDWRGNVVLPAERNIEFKAFIKSKDGTVKSWQTIQQSWNPVPLKTTSHTSSW fold2_WT_idx003190 test +nitrite N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKVAVLPGDGIGPEVTEAALKVLRALDEAEGLGLAYEVFPFGGAAIDAFGEPFPEPTLKGVEEAEAVLLGSVGGPKWDGLPRKIRPETGLLSLRKSQDLFANLRPAKVFPGLERLSPLKEEIARGVDVLIVRELTGGIYFGEPRGMSEAEAWNTERYSKPEVERVARVAFEAARKRRKHVVSVDKANVLEVGEFWRKTVEEVGRGYPDVALEHQYVDAMAMHLVRSPARFDVVVTGNIFGDILSDLASVLPGSLGLLPSASLGRGTPVFEPVHGSAPDIAGKGIANPTAAILSAAMMLEHAFGLVELARKVEDAVAKALLETPPPDLGGSAGTEAFTATVLRHLA fold2_MD_idx003190 test +h2o2 OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O MWWKEAVIYQVYPRSFQDTNGDGVGDLEGVRRRLPYLKSLGVDALWLSPFYKSPMKDFGYDVADYCDVDPVFGTLQDFDRLLEEAHALGLKVLVDLVPNHTSSEHPWFLESRASRNSPKRDWYIWKDPAPDGGPPNNWQSFFGGPAWTLDEATGQYYLHQFLPEQPDLNWRNPEVREAIYEVMRFWLRRGVDGFRVDVLWLLAEDLLFRDEPGNPDWRPGMWDRGRHLHIFTEDQPETYAYVREMRQVLDEFSEPGRERVMVGEIYLPYPQLVRYYQAGCHLPFNFHLIFRGLPDWRPENLARIVEEYESLLTRWDWPNWVLGNHDQPRLASRLGEAQARVAAMLLFTLRGTPTWYYGDEIGMKNGEIPPEKVQDPAALRQKDRLGEHNLPPGRDPERTPMQWDDTPFAGFSTVEPWLPVNPDYKTRNVAAQEQDPRSMLHLVRRLIALRKDPDLLYGAYRTYRAREGVYAYLRGEGWLVALNLTEKEKALELPRGGRVVLSTHLDREERVGERLFLRPDEGVAVRLD fold2_WT_idx003201 test +h2o2 O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO MKAVIVFCLMALSIVDAAWKPLPENLKEDLIVYQVYPRSFKDSNGDGIGDIEGIKEKLDHFLEMGVDMFWLSPIYPSPMVDFGYDISNYTDVHPIFGTISDLDNLVSAAHEKGLKIILDFVPNHTSDQHEWFQLSLKNIEPYNNYYIWHPGKIVNGKRVPPTNWVGVFGGSAWSWREERQAYYLHQFAPEQPDLNYYNPVVLDDMQNVLRFWLRRGFDGFRVDALPYICEDMRFLDEPLSGETNDPNKTEYTLKIYTHDIPETYNVVRKFRDVLDEFPQPKHMLIEAYTNLSMTMKYYDYGADFPFNFAFIKNVSRDSNSSDFKKLVDNWMTYMPPSGIPNWVPGNHDQLRLVSRFGEEKARMITTMSLLLPGVAVNYYGDEIGMSDTYISWEDTQDPQGCGAGKENYQTMSRDPARTPFQWDDSVSAGFSSSSNTWLRVNENYKTVNLAAEKKDKNSFFNMFKKFASLKKSPYFKEANLNTRMLNDNVFAFSRETEDNGSLYAILNFSNEEQIVDLKAFNNVPKKLNMFYNNFNSDIKSISNNEQVKVSALGFFILISQDAKFGNF fold2_WT_idx003205 test +h2o2 CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O MGRIKSSSGRCSTARLEAVAVLVVVFGVASSSLRGCIAQQSGGGLTRGSFPEGFVFGTASAAYQYEGAVKEDGRGQTIWDTFAHTFGKITDFSNADVAVDQYHRFEEDIQLMADMGMDAYRFSIAWSRIYPNGVGQVNQAGIDHYNKLIDALLAKGIQPYVTLYHWDLPQALEDKYKGWLDRQIVDDFAAYAETCFREFGDRVKHWITLNEPHTVAIQGYDAGLQAPGRCSVLLHLYCKAGNSGTEPYVVAHHFILAHAAAASIYRTKYKATQNGQLGIAFDVMWFEPMSNTTIDIEAAKRAQEFQLGWFADPFFFGDYPATMRARVGERLPRFTADEAAVVKGALDFVGINHYTTYYTRHNNTNIIGTLLNNTLADTGTVSLPFKNGKPIGDRANSIWLYIVPRGMRSLMNYVKERYNSPPVYITENGMDDSNNPFISIKDALKDSKRIKYHNDYLTNLAASIKEDGCDVRGYFAWSLLDNWEWAAGYSSRFGLYFVDYKDNLKRYPKNSVQWFKALLKT fold2_WT_idx003218 test +h2o2 N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MTANPSLVLNKIDDISFETYDAPEISEPTDVLVQVKKTGICGSDIHFYAHGRIGNFVLTKPMVLGHESAGTVVQVGKGVTSLKVGDNVAIEPGIPCRFCDECKSGHYNLCPHMAFAATPNSKEGEPNPPGTLCKYFKSPEDFLVKLPDHVSLELGALVEPLSVGVHASKLGSVAFGDYVAVFGAGPVGLLAAAVAKTFGAKGVIVVARSDRKLKMAKDIGAATHTFNSKTGGSEELIKAFGGNVPNVVLECTGAEPCIKLGVDAIAPGGRFVQVGNAAGPVSFPITVFAMKELTLFGSFRYGFNDYKTAVGIFDTNYQNGRENAPIDFEQLITHRYKFKDAIEAYDLVRAGKGAVKCLIDGPE fold2_MD_idx003218 test +h2o2 OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O MGCAPAAHYLPGGGWRRLLVVVVALVVLDRAGARVRAADDDTGGLSRAAFPKGFVFGTATSAFQVEGMAASGGRGPSIWDPFVHTPGNIAGNGNADVTTDEYHRYKEDVDLLKSLNFDAYRFSISWSRIFPDGEGKVNTEGVAYYNNLIDYVIKQGLIPYVNLNHYDLPLALQKKYEGWLSPKIVGVFSDYAEFCFKTYGDRVKNWFTFNEPRIVAALGHDTGTDPPNRCTKCAAGGNSATEPYIVAHNIILSHATAVDRYRNKFQASQKGKIGIVLDFNWYEPLTNSTEDQAAAQRARDFHVGWFLDPLINGQYPKNMRDIVKERLPTFTPEQAKLVKGSADYFGINQYTANYMADQPAPQQAATSYSSDWHVSFIFQRNGVPIGQQANSNWLYIVPTGMYGAVNYIKEKYNNPTIIISENGMDQSGNLTREEFLHDTERIEFYKNYLTELKKAIDDGANVVAYFAWSLLDNFEWLSGYTSKFGIVYVDFTTLKRYPKDSANWFKNMLQASGPGSKSGSGTSDSQVGSATSASHPVGSAISSSHRLLLPLLVSLHFLFPSFFMFLSL fold2_WT_idx003235 test +naphthalene N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MTANPSLVLNKIDDISFETYDAPEISEPTDVLVQVKKTGICGSDIHFYAHGRIGNFVLTKPMVLGHESAGTVVQVGKGVTSLKVGDNVAIEPGIPSRFSDEYKSGHYNLCPHMAFAATPNSKEGEPNPPGTLCKYFKSPEDFLVKLPDHVSLELGALVEPLSVGVHASKLGSVAFGDYVAVFGAGPVGLLAAAVAKTFGAKGVIVVARSDNKLKMAKDIGAATHTFNSKTGGSEELIKAFGGNVPNVVLECTGAEPCIKLGVDAIAPGGRFVQVGNAAGPVSFPITVFAMKELTLFGSFRYGFNDYKTAVGIFDTNYQNGRENAPIDFEQLITHRYKFKDAIEAYDLVRAGKGAVKCLIDGPE fold2_MD_idx003237 test +o2 Cc1ncc(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(CO)c1O MAARRANCALVLVLALALLAARDAGAAAVPKPNWLGGLSRAAFPKRFVFGTATSAYQVEGMAASGGRGPSIWDAFAHTPGNVAGNQNGDVATDQYHRYKEDVNLMKSLNFDAYRFSISWSRIFPDGEGRVNQEGVAYYNNLINYLLQKGITPYVNLYHYDLPLALEKKYGGWLNAKMADLFTEYADFCFKTFGNRVKHWFTFNEPRIVALLGYDQGTNPPKRCTKCAAGGNSATEPYIVAHNFLLSHAAAVARYRTKYQAAQQGKVGIVLDFNWYEALSNSTEDQAAAQRARDFHIGWYLDPLINGHYPQIMQDLVKDRLPKFTPEQARLVKGSADYIGINQYTASYMKGQQLMQQTPTSYSADWQVTYVFAKNGKPIGPQANSNWLYIVPWGMYGCVNYIKQKYGNPTVVITENGMDQPANLSRDQYLRDTTRVHFYRSYLTQLKKAIDEGANVAGYFAWSLLDNFEWLSGYTSKFGIVYVDFNTLERHPKASAYWFRDMLKH fold2_WT_idx003248 test +l-tryptophan O=C[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO MIIGIMKTFLLTICFLSVQTGMVAIAQDKEQTPVYLDDTQPIEVRVQDALNRMTVEEKTRLSYAQGKFSSPGCPRLGIPELWMSDGPHGVRAEINWNDWGYAGWTNDSCTAFPALTCLAASWNPLLAAKYGYAIGEEARYREKDVLLGPGVNIYRTPLNGRNFEYMGEDPYLASELCVPYIQGVQKNGVAACVKHYALNNQELWRGHIDVQLSDRALYEIYLPAFKAAVERGKAWSIMGAYNKVRGTHATHHKLLNNDILKGEWNFDGCVITDWGAAHDTYEAAMYGLDIEMGSYTNGLTSESEFGYDDYYLGKSYLKMVREGKIPMEVVNDKAARVLRLIFRTAMNRRKPFGALTSEEHYRTAYEIATEGIVLLKNGTGKKQPALLPVPQGKYKRILVVGDNATRNLMLGGGSSELKVQKVISSLDGIKAKFGDGVVYAQGYTSGRPMYGRADVIPQVTVDSLRNDAVEKAMNSDLVIFVGGLNKNHFQDCEGGDRLSYELPFAQNELIEALLKVNKNLVAVIVSGNAVEMPWVKEIPSIVQSWYLGSVGGEALADVLSGEVTPSGKLPFSYPVKLEDCPAHFFGEISYPGDSIRQEYKEDILVGYRWYDTKKVQPLFPFGYGMSYTTFEYSKPVISAQTMNTDGSIDVSVKVKNTGKVAGKEIIQLYIGDEECSVLRPVKELKDFRKVQLLPNEEKEVKFTIKPEALQFFDDKQRTWVAEPGKFKAYIAASSSDIRGTVTFEYIQ fold2_WT_idx003252 test +l-tryptophan N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSLPVVLIADKLAPSTVAALGDQVEVRWVDGPDRDKLLAAVPEADALLVRSATTVDAEVLAAAPKLKIVARAGVGLDNVDVDAATARGVLVVNAPTSNIHSAAEHALALLLAASRQIPAADASLREHTWKRSSFSGTEIFGKTVGVVGLGRIGQLVAQRIAAFGAYVVAYDPYVSPARAAQLGIELLSLDDLLARADFISVHLPKTPETAGLIDKEALAKTKPGVIIVNAARGGLVDEAALADAITGGHVRAAGLDVFATEPCTDSPLFELAQVVVTPHLGASTAEAQDRAGTDVAESVRLALAGEFVPDAVNVGVGVVNEEVAPWLDLVRKLGVLAGVLSDELPVSLSVQVRGELAAEEVEVLRLSALRGLFSAVIEDAVTFVNAPALAAERGVTAEICKASESPNHRSVVDVRAVGADGSVVTVSGTLYGPQLSQKIVQINGRHFDLRAQGINLIIHYVDRPGALGKIGTLLGTAGVNIQAAQLSEDAEGPGATILLRLDQDVPDDVRTAIAAAVDAYKLEVVDLS fold2_MD_idx003257 test +l-tryptophan O=C(O)[C@H](O)COP(=O)(O)O MAKVSLEKDKIKFLLVEGVHQKALESLRAAGYTNIEFHKGALDDEQLKESIRDAHFIGLRSRTHLTEDVINAAEKLVAIGCFCIGTNQVDLDAAAKRGIPVFNAPFSNTRSVAELVIGELLLLLRGVPEANAKAHRGVWNKLAAGSFEARGKKLGIIGYGHIGTQLGILAESLGMYVYFYDIENKLPLGNATQVQHLSDLLNMSDVVSLHVPENPSTKNMMGAKEISLMKPGSLLINASRGTVVDIPALCDALASKHLAGAAIDVFPTEPATNSDPFTSPLCEFDNVLLTPHIGGSTQEAQENIGLEVAGKLIKYSDNGSTLSAVNFPEVSLPLHGGRRLMHIAENRPGVLTALNKIFAEQGVNIAAQYLQTSAQMGYVVIDIEADEDVAEKALQAMKAIPGTIRARLLY fold2_MD_idx003262 test +linoleate O=C(O)[C@H](O)COP(=O)(O)O MAKVSLEKDKIKFLLVEGVHQKALESLRAAGYTNIEFHKGALDDEQLKESIRDAHFIGLRSRTHLTEDVINAAEKLVAIGCFCIGTNQVDLDAAAKRGIPVFNAPFSNTRSVAELVIGELLLLLRGVPEANAKAHRGVWNKLAAGSFEARGKKLGIIGYGHIGTQLGILAESLGMYVYFYDIENKLPLGNATQVQHLSDLLNMSDVVSLHVPENPSTKNMMGAKEISLMKPGSLLINASRGTVVDIPALCDALASKHLAGAAIDVFPTEPATNSDPFTSPLCEFDNVLLTPHIGGSTQEAQENIGLEVAGKLIKYSDNGSTLSAVNFPEVSLPLHGGARLMHIHENRPGVLTALNKIFAEQGVNIAAQYLQTSAQMGYVVIDIEADEDVAEKALQAMKAIPGTIRARLLY fold2_MD_idx003270 test +fe2+ NC(CO)(CO)CO MKKRKILSLIAFLCISFIANAQQKLTSPDNNLVMTFQVDSKGAPTYELTYKNKVVIKPSTLGLELKKEDNTRTDFDWVDRRDLTKLDSKTNLYDGFEVKDTQTATFDETWQPVWGEEKEIRNHYNELAVTLYQPMNDRSIVIRFRLFNDGLGFRYEFPQQKSLNYFVIKEEHSQFGMNGDHIAFWIPGDYDTQEYDYTISRLSEIRGLMKEAITPNSSQTPFSQTGVQTALMMKTDDGLYINLHEAALVDYSCMHLNLDDKNMVFESWLTPDAKGDKGYMQTPCNTPWRTIIVSDDARNILASRITLNLNEPCKIADAASWVKPVKYIGVWWDMITGKGSWAYTDELTSVKLGETDYSKTKPNGKHSANTANVKRYIDFAAAHGFDAVLVEGWNEGWEDWFGNSKDYVFDFVTPYPDFDVKEIHRYAARKGIKMMMHHETSASVRNYERHMDKAYQFMADNGYNSVKSGYVGNIIPRGEHHYGQWMNNHYLYAVKKAADYKIMVNAHEATRPTGICRTYPNLIGNESARGTEYESFGGNKVYHTTILPFTRLVGGPMDYTPGIFETHCNKMNPANNSQVRSTIARQLALYVTMYSPLQMAADIPENYERFMDAFQFIKDVALDWDETNYLEAEPGEYITIARKAKDTDDWYVGCTAGENGHTSKLVFDFLTPGKQYIATVYADAKDADWKENPQAYTIKKGILTNKSKLNLHAANGGGYAISIKEVKDKSEAKGLKRL fold2_WT_idx003283 test +catechol O=[N+]([O-])c1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1 MLRPVETPTREIKKLDGLWAFSLDRENCGIDQRWWESALQESRAIAVPGSFNDQFADADIRNYAGNVWYQREVFIPKGWAGQRIVLRFDAVTHYGKVWVNNQEVMEHQGGYTPFEADVTPYVIAGKSVRITVCVNNELNWQTIPPGMVITDENGKKKQSYFHDFFNYAGIHRSVMLYTTPNTWVDDITVVTHVAQDCNHASVDWQVVANGDVSVELRDADQQVVATGQGTSGTLQVVNPHLWQPGEGYLYELCVTAKSQTECDIYPLRVGIRSVAVKGEQFLINHKPFYFTGFGRHEDADLRGKGFDNVLMVHDHALMDWIGANSYRTSHYPYAEEMLDWADEHGIVVIDETAAVGFNLSLGIGFEAGNKPKELYSEEAVNGETQQAHLQAIKELIARDKNHPSVVMWSIANEPDTRPQGAREYFAPLAEATRKLDPTRPITCVNVMFCDAHTDTISDLFDVLCLNRYYGWYVQSGDLETAEKVLEKELLAWQEKLHQPIIITEYGVDTLAGLHSMYTDMWSEEYQCAWLDMYHRVFDRVSAVVGEQVWNFADFATSQGILRVGGNKKGIFTRDRKPKSAAFLLQKRWTGMNFGEKPQQGGKQ fold2_WT_idx003284 test +l-cysteine OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWSCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ fold2_MD_idx003289 test +l-cysteine O=[N+]([O-])c1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1[N+](=O)[O-] MIKVRVPDFSDKKFSDRWRYCVGTGRLGLALQKEYIETLKYVKENIDFKYIRGHGLLCDDVGIYREDVVGDEVKPFYNFTYIDRIFDSFLEIGIRPFVEIGFMPKKLASGTQTVFYWEGNVTPPKDYEKWSDLVKAVLHHFISRYGIEEVLKWPFEIWNEPNLKEFWKDADEKEYFKLYKVTAKAIKEVNENLKVGGPAICGGADYWIEDFLNFCYEENVPVDFVSRHATTSKQGEYTPHLIYQEIMPSEYMLNEFKTVREIIKNSHFPNLPFHITEYNTSYSPQNPVHDTPFNAAYIARILSEGGDYVDSFSYWTFSDVFEERDVPRSQFHGGFGLVALNMIPKPTFYTFKFFNAMGEEMLYRDEHMLVTRRDDGSVALIAWNEVMDKTENPDEDYEVEIPVRFRDVFIKRQLIDEEHGNPWGTWIHMGRPRYPSKEQVNTLREVAKPEIMTSQPVANDGYLNLKFKLGKNAVVLYELTERIDESSTYIGLDDSKINGY fold2_WT_idx003291 test +fe2+ OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAASYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ fold2_MD_idx003295 test +l-cysteine OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLVRHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ fold2_MD_idx003296 test +quercetin O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c([N+](=O)[O-])c1 MAQLTLEEKAGLCSGESFWRTKAIDRLGIPSIMMTDGPHGLRKQAGEADHLGLNESIPATCFPTAAGLASSWDRELVRKVGEALGKESQAENVSILLGPGANIKRSPLCGRNFEYFSEDPYLTGELAAAHIAGVQSQGVGTSLKHFAVNNQEHRRMTTDAVVDERTLREIYLTGFEIAVKKSQPWTVMSAYNRMNGTYCSENETLLTRILKEEWGHEGIVVSDWGAVNEAAASVAAGMELEMPSSHGIGQRKIVAAVESGELSVEALDRAVTRLLTVIFKAVDSRKTDATYDKEAHHLLAREIARESMVLLKNEGNLLPLAKTGKLAIIGAMAEQVRYQGGGSSHIKPTKLDSIRDEIEKSARSAEIRYSKGYLLESDESDESLLNEAKQAAADSDVAVLFVGLPDRYESEGYDRTHLNLPANHIELIERIASVQPNVVVILSNGSPVVMPWLGHAKAVLEAYLGGQAAGGAIADLLFGDANPSGKLAETFPHSLKHNPSHPFYPGEGDRTEYREGIFVGYRYFDAKDIEPLFPFGHGLSYTAFSYSGLKLDKSEMTDRDIVQVRVNVKNTGGRFGKETVQLYVHSRNSSVIRPEKELKGFAKVSLNPEEEQTVTFALDKRSFAYYNAELKEWHAETGEYEILIGSSSRDIALRTALTVQSTTEIVPTFHRNTTLGELMENPATLPILAHLQSMAPQQQAQSDSVSPDMMMAMMRYMPLRALLPFTGGAMTEETLGMLLEQFNQAVRGEKNQPHASEGSSAAFNEYSTLGDLLAHEAAVAVLEKHLPGISTNPMISMGKGLTLKQLAGIPQANIPEELISTIVTDLSVVRG fold2_WT_idx003306 test +quercetin OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIGRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLCLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ fold2_MD_idx003308 test +arachidonate OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSRHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ fold2_MD_idx003311 test +arachidonate O=[N+]([O-])c1ccc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)cc1 MRNALFLIFISLCSVCKSSAQGYSNPVIPGFHPDPSVCKAGDDYYLVNSSFQYFPGVPLFHSKDLVHWEQIGNCLTRPSQLDLTNANSGSGIFAPTIRYNDGVFYMITTNVSGKGNFLVHTTDPRSEWSEPVWLEQGGIDPSLYFEDGKCFMVSNPDGYINLCEIDPMTGKQLSSSKRIWNGTGGRYAEGPHIYKKDGWYYLLISEGGTELGHKVTIARSRYIDGPYQGNPANPILTHANESGQSSPIQGTGHADLVEGTDGSWWMVCLAYRIMPGTHHTLGRETYLAPVRWDKDAWPVVNSNGTISLKMDVPTLPQQEMKGRPERIDFKEGKLSPEWIHLQNPEAKNYIFTKDGKLRLIATPVTLSDWKSPTFVALRQEHFDMEASAPVVLQKAGVNDEAGISVFMEFHSHYDLFVRQDKDRKRSVGLRYKLGEITHYAKEVSLPTDGEVELVVKSDINYYYFGYKVNGIYHDLGKMNTRYLSTETAGGFTGVVLGLYITSASKDSKAYADFEYFKYKGKPGENK fold2_WT_idx003315 test +arachidonate OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](O[C@@H]4[C@@H](O)[C@H](O[C@@H]5[C@@H](O)[C@H](O[C@@H]6[C@@H](O)[C@H](O[C@@H]7[C@@H](O)[C@H](O)O[C@H](CO)[C@H]7O)O[C@H](CO)[C@H]6O)O[C@H](CO)[C@H]5O)O[C@H](CO)[C@H]4O)O[C@H](CO)[C@H]3O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O MQLSFILTSSVFILLLEFVKASVISNPFKPNGNLKFKRGGGHNVAWDYDNNVIRGVNLGGWFVLEPYMTPSLFEPFQNGNDQSGVPVDEYHWTQTLGKEAASRILQKHWSTWITEQDFKQISNLGLNFVRIPIGYWAFQLLDNDPYVQGQVQYLEKALGWARKNNIRVWIDLHGAPGSQNGFDNSGLRDSYNFQNGDNTQVTLNVLNTIFKKYGGNEYSDVVIGIELLNEPLGPVLNMDKLKQFFLDGYNSLRQTGSVTPVIIHDAFQVFGYWNNFLTVAEGQWNVVVDHHHYQVFSGGELSRNINDHISVACNWGWDAKKESHWNVAGEWSAALTDCAKWLNGVNRGARYEGAYDNAPYIGSCQPMLDISQWSDEHKTDTRRYIEAQLDAFEYTGGWVFWSWKTENAPEWSFQTLTYNGLFPQPVTDRQFPNQCGFH fold2_WT_idx003317 test +arachidonate OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMRPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ fold2_MD_idx003318 test +3-bromogentisate O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 MQLSFILTSSVFILLLEFVKASVISNPFKPNGNLKFKRGGGHNVAWDYDNNVIRGVNLGGWFVLEPYMTPSLFEPFQNGNDQSGVPVDEYHWTQTLGKEAASRILQKHWSTWITEQDFKQISNLGLNFVRIPIGYWAFQLLDNDPYVQGQVQYLEKALGWARKNNIRVWIDLHGAPGSQNGFDNSGLRDSYNFQNGDNTQVTLNVLNTIFKKYGGNEYSDVVIGIELLNEPLGPVLNMDKLKQFFLDGYNSLRQTGSVTPVIIHDAFQVFGYWNNFLTVAEGQWNVVVDHHHYQVFSGGELSRNINDHISVACNWGWDAKKESHWNVAGEWSAALTDCAKWLNGVNRGARYEGAYDNAPYIGSCQPMLDISQWSDEHKTDTRRYIEAQLDAFEYTGGWVFWSWKTENAPEWSFQTLTYNGLFPQPVTDRQFPNQCGFH fold2_WT_idx003321 test +l-tryptophan O=C1C=CC(=O)C=C1 MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSGPQFMRPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ fold2_MD_idx003328 test +l-tryptophan OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O MKKFPEGFLWGVATASYQIEGSPLADGAGMSIWHTFSHTPGNVKNGDTGDVACDHYNRWKEDIEIIEKIGAKAYRFSISWPRILPEGTGKVNQKGLDFYNRIIDTLLEKNITPFITIYHWDLPFSLQLKGGWANRDIADWFAEYSRVLFENFGDRVKHWITLNEPWVVAIVGHLYGVHAPGMKDIYVAFHTVHNLLRAHAKSVKVFRETVKDGKIGIVFNNGYFEPASEREEDIRAARFMHQFNNYPLFLNPIYRGEYPDLVLEFAREYLPRNYEDDMEEIKQEIDFVGLNYYSGHMVKYDPNSPARVSFVERNLPKTAMGWEIVPEGIYWILKGVKEEYNPQEVYITENGAAFDDVVSEGGKVHDQNRIDYLRAHIEQVWRAIQDGVPLKGYFVWSLLDNFEWAEGYSKRFGIVYVDYNTQKRIIKDSGYWYSNVIKNNGLTD fold2_WT_idx003329 test +l-tryptophan OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSGPQFMRPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ fold2_MD_idx003330 test +l-tryptophan OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLVLILGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ fold2_MD_idx003339 test +l-tryptophan CCCCC/C=C\CC1OC1CCCCCCCC(=O)O MGFFADLFKVVYSTWRQYIYTTGALLTLTWKWFTEGNEYFVEHVYPEPECLKNWNHKFVQLKNIRMHYVEEGPADGDVLLMVHGFPEFWYSWRFQLEHFKHTHRCIAIDMRGYNTTDRPSGISDYNLTHLVEDIRQFIEILELKRVTLAAHDWGAIVCWRVAMLHSNLIDRLVICNVPHPFAFFEVYNMSKEQRNKSWYIYLFQSQYIPEIAMRSNKMKMLEAMFRGSKAGIRNSENFTDEDMLAWKHVFSQPGGTTGPLNYYRDLFNAPAIPRKLQIVQPKVLILWGDEDAFLDKKGAELSVQFCRDCRVQMIRGASHWVQQDQPQLVNVYMEQFMNEDSYRPIGEIKTFKSHL fold2_WT_idx003348 test +l-tryptophan OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLVLRLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ fold2_MD_idx003358 test +l-tryptophan COc1cc(CO)ccc1O MSKTQEFRPLTLPPKLSLSDFNEFIQDIIRIVGSENVEVISSKDQIVDGSYMKPTHTHDPHHVMDQDYFLASAIVAPRNVADVQSIVGLANKFSFPLWPISIGRNSGYGGAAPRVSGSVVLDMGKNMNRVLEVNVEGAYCVVEPGVTYHDLHNYLEANNLRDKLWLDVPELGGGSVLGNAVERGVGYTPYGDHWMMHSGMEVVLANGELLRTGMGALPDPKRPETMGLKPEDQPWSKIAHLFPYGFGPYIDGLFSQSNMGIVTKIGIWLMPNPRGYQSYLITLPKDGDLKQAVDIIRPLRLGMALQNVPTIRHILLDAAVLGDKRSYSSRTEPLSDEELDKIAKQLNLGRWNFYGALYGPEPIRRVLWETIKDAFSAIPGVKFYFPEDTPENSVLRVRDKTMQGIPTYDELKWIDWLPNGAHLFFSPIAKVSGEDAMMQYAVTKKRCQEAGLDFIGTFTVGMREMHHIVCIVFNKKDLIQKRKVQWLMRTLIDDCAANGWGEYRTHLAFMDQIMETYNWNNSSFLRFNEVLKNAVDPNGIIAPGKSGVWPSQYSHVTWKL fold2_MD_idx003376 test +l-tryptophan C[C@H](N)C(O)=N[C@@H](C)C(O)=N[C@@H](C)C(=O)O MKYEKLLPRFLEYVKVNTRSDENSTTTPSTQALVEFAHKMGEDMKALGLKDVHYLESNGYVIGTIPANTDKKVRKIGLLAHLDTADFNAEGVNPQILENYDGESVIKLGDTEFTLDPKDFPNLKNYKGQTLVHTDGTTLLGSDDKSGVAEIMTLADYLLNINPDFEHGEIRVGFGPDEEIGVGADKFDVADFDVDFAYTVDGGPLGELQYETFSAAGAVIEFQGKNVHPGTAKNTMVNALQLAIDYHNALPEFDRPEKTEGREGFFHLLKLDGTPEEARAQYIIRDHEEGKFNERKALMQEIADKMNAELGQNRVKPVIKDQYYNMAQIIEKDMSIIDIAKKAMENLDIVPIIEPIRGGTDGSKISFMGLPTPNLFAGGENMHGRFEFVSVQTMEKAVDTLLEIIRLNNEVVK fold2_WT_idx003377 test +l-tryptophan C[C@H](N=C(O)CN=C(O)CN)C(=O)O MKYEKLLPRFLEYVKVNTRSDENSTTTPSTQALVEFAHKMGEDMKALGLKDVHYLESNGYVIGTIPANTDKKVRKIGLLAHLDTADFNAEGVNPQILENYDGESVIKLGDTEFTLDPKDFPNLKNYKGQTLVHTDGTTLLGSDDKSGVAEIMTLADYLLNINPDFEHGEIRVGFGPDEEIGVGADKFDVADFDVDFAYTVDGGPLGELQYETFSAAGAVIEFQGKNVHPGTAKNTMVNALQLAIDYHNALPEFDRPEKTEGREGFFHLLKLDGTPEEARAQYIIRDHEEGKFNERKALMQEIADKMNAELGQNRVKPVIKDQYYNMAQIIEKDMSIIDIAKKAMENLDIVPIIEPIRGGTDGSKISFMGLPTPNLFAGGENMHGRFEFVSVQTMEKAVDTLLEIIRLNNEVVK fold2_WT_idx003378 test +l-tryptophan N=C(N)NCCC[C@H](N=C(O)[C@H](Cc1ccccc1)N=C(O)[C@@H]1CCCN1C(=O)[C@H](CO)N=C(O)[C@H](Cc1ccccc1)N=C(O)CN=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)C(=O)O MPPKVTSELLRQLRQAMRNSEYVTEPIQAYIIPSGDAHQSEYIAPCDCRRAFVSGFDGSAGTAIITEEHAAMWTDGRYFLQAAKQMDSNWTLMKMGLKDTPTQEDWLVSVLPEGSRVGVDPLIIPTDYWKKMAKVLRSAGHHLIPVKENLVDKIWTDRPERPCKPLLTLGLDYTGISWKDKVADLRLKMAERNVMWFVVTALDEIAWLFNLRGSDVEHNPVFFSYAIIGLETIMLFIDGDRIDAPSVKEHLLLDLGLEAEYRIQVHPYKSILSELKALCADLSPREKVWVSDKASYAVSETIPKDHRCCMPYTPICIAKAVKNSAESEGMRRAHIKDAVALCELFNWLEKEVPKGGVTEISAADKAEEFRRQQADFVDLSFPTISSTGPNGAIIHYAPVPETNRTLSLDEVYLIDSGAQYKDGTTDVTRTMHFGTPTAYEKECFTYVLKGHIAVSAAVFPTGTKGHLLDSFARSALWDSGLDYLHGTGHGVGSFLNVHEGPCGISYKTFSDEPLEAGMIVTDEPGYYEDGAFGIRIENVVLVVPVKTKYNFNNRGSLTFEPLTLVPIQTKMIDVDSLTDKECDWLNNYHLTCRDVIGKELQKQGRQEALEWLIRETQPISKQH fold2_WT_idx003383 test +l-tryptophan NCCCC(O)=N[C@@H](Cc1cnc[nH]1)C(=O)O MDPKLGRMAASLLAVLLLLLERGMFSSPSPPPALLEKVFQYIDLHQDEFVQTLKEWVAIESDSVQPVPRFRQELFRMMAVAADTLQRLGARVASVDMGPQQLPDGQSLPIPPVILAELGSDPTKGTVCFYGHLDVQPADRGDGWLTDPYVLTEVDGKLYGRGATDNKGPVLAWINAVSAFRALEQDLPVNIKFIIEGMEEAGSVALEELVEKEKDRFFSGVDYIVISDNLWISQRKPAITYGTRGNSYFMVEVKCRDQDFHSGTFGGILHEPMADLVALLGSLVDSSGHILVPGIYDEVVPLTEEEINTYKAIHLDLEEYRNSSRVEKFLFDTKEEILMHLWRYPSLSIHGIEGAFDEPGTKTVIPGRVIGKFSIRLVPHMNVSAVEKQVTRHLEDVFSKRNSSNKMVVSMTLGLHPWIANIDDTQYLAAKRAIRTVFGTEPDMIRDGSTIPIAKMFQEIVHKSVVLIPLGAVDDGEHSQNEKINRWNYIEGTKLFAAFFLEMAQLH fold2_WT_idx003391 test +d-tryptophan CC(C)C[C@H](N=C(O)[C@H](Cc1cnc[nH]1)N=C(O)CN=C(O)c1ccccc1)C(=O)O MGACNITVLLLVIMLWLPHGLSMGNSCSASVLEARRFFELENEQLRRRFHEEFLSGYNYNTNVTEANRQAMIEVYARNAELNKRLAQQIKSSDYVQSEDADIRRQAEHLSKLGASALNADDYLALQNAISSMQTNYATATVCSYTNRSDCSLTLEPHIQERLSHSRDPAELAWYWREWHDKSGTPMRQNFAEYVRLTRKASQLNGHRSYADYWVQFYEDPDFERQLDATFKQLLPFYRQLHGYVRFRLRQHYGPDVMPAEGNIPISLLGNMWGQSWNELLDLFTPYPEKPFVDVKAEMEKQGYTVQKLFELGDQFFQSLGMRALPPSFWNLSVLTRPDDRHVVCHASAWDFYQDSDVRIKMCTEVDSHYFYVVHHELGHIQYYLQYEQQPAVYRGAPNPGFHEAVGDVIALSVMSAKHLKAIGLIENGRLDEKSRINQLFKQALSKIVFLPFGYAVDKYRYAVFRNELDESQWNCGFWQMRSEFGGVEPPVFRTEKDFDPPAKYHIDADVEYLRYFAAHIFQFQFHKALCRKAGQYAPNNSRLTLDNCDIFGSKAAGRSLSQFLSKGNSRHWKEVLEEFTGETEMDPAALLEYFEPLYQWLKQENSRLGVPLGWGPTDKIPSDCCGTFST fold2_WT_idx003396 test +d-tryptophan CC[C@H](C)[C@H](N=C(O)[C@H](Cc1ccc(O)cc1)N=C(O)[C@@H](N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@@H](N)CC(=O)O)C(C)C)C(O)=N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(O)=N[C@@H](Cc1ccccc1)C(=O)O MSSSSWLLLSLVAVTAAQSTIEEQAKTFLDKFNHEAEDLFYQSSLASWNYNTNITEENVQNMNNAGDKWSAFLKEQSTLAQMYPLQEIQNLTVKLQLQALQQNGSSVLSEDKSKRLNTILNTMSTIYSTGKVCNPDNPQECLLLEPGLNEIMANSLDYNERLWAWESWRSEVGKQLRPLYEEYVVLKNEMARANHYEDYGDYWRGDYEVNGVDGYDYSRGQLIEDVEHTFEEIKPLYEHLHAYVRAKLMNAYPSYISPIGCLPAHLLGDMWGRFWTNLYSLTVPFGQKPNIDVTDAMVDQAWDAQRIFKEAEKFFVSVGLPNMTQGFWENSMLTDPGNVQKAVCHPTAWDLGKGDFRILMCTKVTMDDFLTAHHEMGHIQYDMAYAAQPFLLRNGANEGFHEAVGEIMSLSAATPKHLKSIGLLSPDFQEDNETEINFLLKQALTIVGTLPFTYMLEKWRWMVFKGEIPKDQWMKKWWEMKREIVGVVEPVPHDETYCDPASLFHVSNDYSFIRYYTRTLYQFQFQEALCQAAKHEGPLHKCDISNSTEAGQKLFNMLRLGKSEPWTLALENVVGAKNMNVRPLLNYFEPLFTWLKDQNKNSFVGWSTDWSPYADQSIKVRISLKSALGDKAYEWNDNEMYLFRSSVAYAMRQYFLKVKNQMILFGEEDVRVANLKPRISFNFFVTAPKNVSDIIPRTEVEKAIRMSRSRINDAFRLNDNSLEFLGIQPTLGPPNQPPVSIWLIVFGVVMGVIVVGIVILIFTGIRDRKKKNKARSGENPYASIDISKGENNPGFQNTDDVQTSF fold2_WT_idx003404 test +d-tryptophan CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C MTAQQHLSRRRMLGMAAFGAAALAGGTTIAAPRAAAAAKSAADNGGYVPAVVIGTGYGAAVSALRLGEAGVQTLMLEMGQLWNQPGPDGNIFCGMLNPDKRSSWFKNRTEAPLGSFLWLDVVNRNIDPYAGVLDRVNYDQMSVYQGRGVGGGSLVNGGMAVEPKRSYFEEILPRVDSSEMYDRYFPRANSMLRVNHIDTKWFEDTEWYKFARVSREQAGKAGLGTVFVPNVYDFGYMQREAAGEVPKSALATEVIYGNNHGKQSLDKTYLAAALGTGKVTIQTLHQVKTIRQTKDGGYALTVEQKDTDGKLLATKEISCRYLFLGAGSLGSTELLVRARDTGTLPNLNSEVGAGWGPNGNIMTARANHMWNPTGAHQSSIPALGIDAWDNSDSSVFAEIAPMPAGLETWVSLYLAITKNPQRGTFVYDAATDRAKLNWTRDQNAPAVNAAKALFDRINKANGTIYRYDLFGTQLKAFADDFCYHPLGGCVLGKATDDYGRVAGYKNLYVTDGSLIPGSVGVNPFVTITALAERNVERIIKQDVTAS fold2_MD_idx003411 test +d-tryptophan C[C@H](N=C(O)[C@H](C)N=C(O)CCC(=O)O)C(=O)N1CCC[C@H]1C(O)=N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1 MRSKKLWISLLFALTLIFTMAFSNMSAQAAGKSSTEKKYIVGFKQTMSAMSSAKKKDVISEKGGKVQKQFKYVNAAAATLDEKAVKELKKDPSVAYVEEDHIAHEYAQSVPYGISQIKAPALHSQGYTGSNVKVAVIDSGIDSSHPDLNVRGGASFVPSETNPYQDGSSHGTHVAGTIAALNNSIGVLGVAPSASLYAVKVLDSTGSGQYSWIINGIEWAISNNMDVINMSLGGPTGSTALKTVVDKAVSSGIVVAAAAGNEGSSGSTSTVGYPAKYPSTIAVGAVNSSNQRASFSSVGSELDVMAPGVSIQSTLPGGTYGAYNGTSMATPHVAGAAALILSKHPTWTNAQVRDRLESTATYLGNSFYYGKGLINVQAAAQ fold2_WT_idx003413 test +d-tryptophan C[C@H](N=C(O)[C@H](C)N=C(O)CCC(=O)O)C(=O)N1CCC[C@H]1C(O)=N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1 MRGKKVWISLLFALALIFTMAFGSTSSAQAAGKSNGEKKYIVGFKQTMSTMSAAKKKDVISEKGGKVQKQFKYVDAASATLNEKAVKELKKDPSVAYVEEDHVAHAYAQSVPYGVSQIKAPALHSQGYTGSNVKVAVIDSGIDSSHPDLKVAGGASMVPSETNPFQDNNSHGTHVAGTVAALNNSIGVLGVAPSASLYAVKVLGADGSGQYSWIINGIEWAIANNMDVINMSLGGPSGSAALKAAVDKAVASGVVVVAAAGNEGTSGSSSTVGYPGKYPSVIAVGAVDSSNQRASFSSVGPELDVMAPGVSIQSTLPGNKYGAYNGTSMASPHVAGAAALILSKHPNWTNTQVRSSLENTTTKLGDSFYYGKGLINVQAAAQ fold2_WT_idx003414 test +l-tryptophan COc1ccc(CO)cc1O ALLTDPSQLRGDRTYDYVIVGAGNAGNVIAERISAGPHPKSVLVLEAGVSDEGVLAAQVPFLGPTLTPGTFRRTPFDWNYTVAPQEGLDGRTFPFPRGKMLGGCSSVNYMVHHFGSSEDYNKLARDSGDNGWSWSSIKKYIFKHEKIVPPADNSDTDGKFLPQFHGTGGTVSVSLPGNSQSIDAKVIATTDELPEFPFNPDQGHGNGQVLGMGWTQNSIGEGARSSSSTTYLKEALKRPHVDVLINAHVTKLVTTRKKRGRPVFDKVQFASGPGAPVTTVTARREIILSAGAFGTPQILLLSGIGPKTDLDVLGIPTVIHNPSVGQNLSDHVLLPNIFNVRGQDTLDQIIRGDPNVVPGVLDQWTTSRSGPLANGVTNNLGFFRLPANSSIFNSVSDPATGPTASHWEMIVINFYFNPFGPPIPPAGTFMTLISALISPTSRGFVRLASADPFTAPIIDPKFLTTQFDIFALREAVRATKRFVTASVWNDYVISPWGGLAQTSDEGIDAYVRQQSTTVYHPVGTAAISPRGANYGVVDPDLKLKGAEGVRIADASVWPFLPNAHTQGPVYLLAERAADLILGRA fold2_MD_idx003427 test +o2 OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O MNKHLLAKIALLSAVQLVTLSAFADVPLTPSQFAKAKSENFDKKVILSNLNKPHALLWGPDNQIWLTERATGKILRVNPESGSVKTVFQVPEIVNDADGQNGLLGFAFHPDFKNNPYIYISGTFKNPKSTDKELPNQTIIRRYTYNKSTDTLEKPVDLLAGLPSSKEHQSGRLVIGPDQKIYYTIGDQGRNQLAYLFLPNQAQHTPTQQELNGKDYHTYMGKVLRLNLDGSIPKDNPSFNGVVSHIYTLGHRNPQGLAFTPNGKLLQSEQGPNSDDEINLIVKGGNYGWPNVAGYKDDSGYAYANYSAAANKSIKDLAQNGVKVAAGVPVTKESEWTGKNFVPPLKTLYTVQDTYNYNDPTCGEMTYICWPTVAPSSAYVYKGGKKAITGWENTLLVPSLKRGVIFRIKLDPTYSTTYDDAVPMFKSNNRYRDVIASPDGNVLYVLTDTAGTVQKDDGSVTNTLENPGSLIKFTYKAK fold2_MD_idx003440 test +5-methoxy-dl-tryptophan OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O MNKHLLAKIALLSAVQLVTLSAFADVPLTPSQFAKAKSENFDKKVILSNLNKPHALLWGPDNQIWLTERATGKILRVNPESGSVKTVFQVPEIVNDADGQNGLLGFAFHPDFKNNPYIYISGTFKNPKSTDKELPNQTIIRRYTYNKSTDTLEKPVDLLAGLPSSKEHQSGRLVIGPDQKIYYTIGDQGRNQLAYLFLPNQAQHTPTQQELNGKDYHTYMGKVLRLNLDGSIPKDNPSFNGVVSHIYTLGHRNPQGLAFTPNGKLLQSEQGPNSDDEINLIVKGGNYGWPNVAGYKDDSGYAYANYSAAANKSIKDLAQNGVKVAAGVPVTKESEWTGKNFVPPLKTLYTVQDTYNYNDPTCGEMTYICWPTVAPSSAYVYKGGKKAITGWENTLLVPSLKRGVIFRIKLDPTYSTTYDDAVPMFKSNNRYRDVIASPDGNVLYVLTDTAGNVQKDDGSVTNTLENPGSLIKFTYKAK fold2_MD_idx003443 test +l-1-methyltryptophan N=C(O)N[C@@H](O)C(=O)[O-] MATSAAARFLAALAGAAVLLVLLGGAAGAVVGHDDDAAAARRTMEEFAGFPASDYRGDGGGGSGGSSPFYVDSDGLQRQIDELASFSDSPVPSVTRVLYSDKDVQARRYIKGIMNQLGLSIREDAVGNIFGRWEGSEAGLGAVATGSHVDAIPFSGKYDGVVGVLGALEAIRMLKRSGFQPKRSLEVIMFTSEEPTRFGISCLGSRLMAGSEELARSLKETVDNQNVSFFDAADSAGYKMHPEELHNVFLKKDDYFAFVELHIEQGPILEKEGIKIGVVTAIAAPASIKVEFEGNGGHAGAVLMPARNDAGLAAAELALAVEKHVLESGSIDTVGTVGILQLHPGAINSIPSKSHVEIDVRDIDEKRRNNVIEKVHQSAIEISKNRGVLLSEFKIINQDPPALSDKSVISAMEFAAKQLNLEYKLMISRAYHDSLFMARISPMGMIFIPCYKGYSHKPEEYASPEDMANGVKVLALAMARLSLQ fold2_WT_idx003447 test +d-tryptophan OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MNKHLLAKIALLSAVQLVTLSAFADVPLTPSQFAKAKSENFDKKVILSNLNKPHALLWGPDNQIWLTERATGKILRVNPESGSVKTVFQVPEIVNDADGQNGLLGFAFHPDFKNNPYIYISGTFKNPKSTDKELPNQTIIRRYTYNKSTDTLEKPVDLLAGLPSSKEHQSGRLVIGPDQKIYYTIGDQGRNQLAYLFLPNQAQHTPTQQELNGKDYHTYMGKVLRLNLDGSIPKDNPSFNGVVSHIYTLGHRNPQGLAFTPNGKLLQSEQGPNSDDEINLIVKGGNYGWPNVAGYKDDSGYAYANYSAAANKSIKDLAQNGVKVAAGVPVTKESEWTGKNFVPPLKTLYTVQDTYNYNDPTCGEMTYICWPTVAPSSAYVYKGGKKAITGWENTLLVPSLKRGVIFRIKLDPTYSTTYDDAVPMFKSNNRYRDVIASPDGNVLYVLTDTAGTVQKDDGSVTNTLENPGSLIKFTYKAK fold2_MD_idx003449 test +5-methyltryptophan OC1OC[C@H](O)[C@H](O)[C@H]1O MDRRRFLVGLLGLGLARGQGLRVEEVVGGLEVPWALAFLPDGGMLIAERPGRIRLFREGRLSTYAELPVYHRGESGLLGLALHPRFPEAPYVYAYRTVAEGGLRNQVVRLRHLGERGVLDRVVLDGIPARPHGLHSGGRIAFGPDGMLYVTTGEVAERELAQDLASLGGKILRLTPEGEPAPGNPFLGRRGARPEVYSLGHRNPQGLAWHPKTGELFSSEHGPSGEQGYGHDEVNLIVPGGNYGWPRVVGRGNDPRYRDPLYFWPQGFPPGNLAFFRGDLYVAGLRGQALLRLVLEGERGRWRVLRVETALSGFGRLREVQVGPDGALYVTTSNRDGRGQVRPGDDRVLRLL fold2_MD_idx003454 test +5-hydroxy-l-tryptophan CC(O)=N[C@@H](CCC(=N)O)C(=O)O MKNKLPPFIEIYRALIATPSISATEEALDQSNADLITLLADWFKDLGFNVEVQPVPGTRNKFNMLASIGQGAGGLLLAGHTDTVPFDDGRWTRDPFTLTEHDGKLYGLGTADMKGFFAFILDALRDVDVTKLKKPLYILATADEETSMAGARYFAETTALRPDCAIIGEPTSLQPVRAHKGHISNAIRIQGQSGHSSDPARGVNAIELMHDAIGHILQLRDNLKERYHYEAFTVPYPTLNLGHIHGGDASNRICACCELHMDIRPLPGMTLNELNGLLNDALAPVSERWPGRLTVDELHPPIPGYECPPNHQLVEVVEKLLGAKTEVVNYCTEAPFIQTLCPTLVLGPGSINQAHQPDEYLETRFIKPTRELITQVIHHFCWH fold2_WT_idx003456 test +beta-carotene OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O MDRRRFLVGLLGLGLARGQGLRVEEVVGGLEVPWALAFLPDGGMLIAERPGRIRLFREGRLSTYAELPVYHRGESGLLGLALHPRFPEAPYVYAYRTVAEGGLRNQVVRLRHLGERGVLDRVVLDGIPARPHGLHSGGRIAFGPDGMLYVTTGEVAERELAQDLASLGGKILRLTPEGEPAPGNPFLGRRGARPEVYSLGHRNPQGLAWHPKTGELFSSEHGPSGEQGYGHDEVNLIVPGGNYGWPRVVGRGNDPRYRDPLYFWPQGFPPGNLAFFRGDLYVAGLRGQALLRLVLEGERGRWRVLRVETALSGFGRLREVQVGPDGALYVTTSNRDGRGQVRPGDDRVLRLL fold2_MD_idx003458 test +1-nitropropane OC1OC[C@@H](O)[C@H](O)[C@H]1O MDRRRFLVGLLGLGLARGQGLRVEEVVGGLEVPWALAFLPDGGMLIAERPGRIRLFREGRLSTYAELPVYHRGESGLLGLALHPRFPEAPYVYAYRTVAEGGLRNQVVRLRHLGERGVLDRVVLDGIPARPHGLHSGGRIAFGPDGMLYVTTGEVKERELAQDLASLGGKILRLTPEGEPAPGNPFLGRRGARPEVYSLGHRNPQGLAWHPKTGELFSSEHGPSGEQGYGHDEVNLIVPGGNYGWPRVVGRGNDPRYRDPLYFWPQGFPPGNLAFFRGDLYVAGLRGQALLRLVLEGERGRWRVLRVETALSGFGRLREVQVGPDGALYVTTSNRDGRGQVRPGDDRVLRLL fold2_MD_idx003464 test +1-nitropropane N=C(O)CC[C@H](N)C(=O)O MEFFKKTALAALVMGFSGAALALPNITILATGGTIAGGGDSATKSNYTVGKVGVENLVNAVPQLKDIANVKGEQVVNIGSQDMNDNVWLTLAKKINTDCDKTDGFVITHGTDTMEETAYFLDLTVKCDKPVVMVGAMRPSTSMSADGPFNLYNAVVTAADKASANRGVLVVMNDTVLDGRDVTKTNTTDVATFKSVNYGPLGYIHNGKIDYQRTPARKHTSDTPFDVSKLNELPKVGIVYNYANASDLPAKALVDAGYDGIVSAGVGNGNLYKSVFDTLATAAKTGTAVVRSSRVPTGATTQDAEVDDAKYGFVASGTLNPQKARVLLQLALTQTKDPQQIQQIFNQY fold2_WT_idx003465 test +ethyl nitronate N=C(O)CC[C@H](N)C(=O)O MVCQHNDELEALVKKAKKVTDKGEVASYIPALAKADKHDLSVAIYYSNNVCLSAGDVEKTFTLQSISKVLSLALVLMEYGKDKVFSYVGQEPTGDPFNSIIKLETVNPSKPLNPMINAGALVVTSLIRGRTVKERLDYLLSFIRRLTNNQEITYCREVAESEYSTSMINRAMCYYMKQYGIFEDDVEAVMDLYTKQCAIEMNSLDLAKIGSVFALNGRHPETGEQVISKDVARICKTFMVTCGMYNASGEFAIKVGIPAKSGVSGGIMGISPYDFGIGIFGPALDEKGNSIAGVKLLEIMSEMYRLSIF fold2_WT_idx003470 test +o2 OC1OC[C@@H](O)[C@@H](O)[C@H]1O MDRRRFLVGLLGLGLARGQGLRVEEVVGGLEVPWALAFLPDGGMLIAERPGRIRLFREGRLSTYAELPVYHRGESGLLGLALHPRFPEAPYVYAYRTVAEGGLRNQVVRLRHLGERGVLDRVVLDGIPARPHGLHSGGRIAFGPDGMLYVTTGEVKERELAQDLASLGGKILRLTPEGEPAPGNPFLGRRGARPEVYSLGHRNPQGLAWHPKTGELFSSEHGPSGEQGYGHDEVNLIVPGGNYGWPRVVGRGNDPRYRDPLYFWPQGFPPGNLAFFRGDLYVAGLRGQALLRLVLEGERGRWRVLRVETALSGFGRLREVQVGPDGALYVTTSNRDGRGQVRPGDDRVLRLL fold2_MD_idx003475 test +2-oxoglutarate N=C(O)NC(=N)O MDAMVETNRHFIDADPYPWPYNGALRPDNTALIIIDMQTDFCGKGGYVDHMGYDLSLVQAPIEPIKRVLAAMRAKGYHIIHTREGHRPDLADLPANKRWRSQRIGAGIGDPGPCGRILTRGEPGWDIIPELYPIEGETIIDKPGKGSFCATDLELVLNQKRIENIILTGITTDVCVSTTMREANDRGYECLLLEDCCGATDYGNHLAAIKMVKMQGGVFGSVSNSAALVEALP fold2_WT_idx003479 test +thebaine OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O MNKHLLAKIALLSAVQLVTLSAFADVPLTPSQFAKAKSENFDKKVILSNLNKPHALLWGPDNQIWLTERATGKILRVNPESGSVKTVFQVPEIVNDADGQNGLLGFAFHPDFKNNPYIYISGTFKNPKSTDKELPNQTIIRRYTYNKSTDTLEKPVDLLAGLPSSKDHQSGRLVIGPDQKIYYTIGDQGRNQLAYLFLPNQAQHTPTQQELNGKDYHTYMGKVLRLNLDGSIPKDNPSFNGVVSHIYTLGHRNPQGLAFTPNGKLLQSEQGPNSDDKINLIVKGGNYGWPNVAGYKDDSGYAYANYSAAANKSIKDLAQNGVKVAAGVPVTKESEWTGKNFVPPLKTLYTVQDTYNYNDPTCGEMTYICWPTVAPSSAYVYKGGKKAITGWENTLLVPSLKRGVIFRIKLDPTYSTTYDDAVPMFKSNNRYRDVIASPDGNVLYVLTDTAGNVQKDDGSVTNTLENPGSLIKFTYKAK fold2_MD_idx003480 test +nadh O=Cc1ccc(C=O)o1 MTRSPRRPLFAVSLVLSAMLLAGAAHAAVSNEEILQDPKNPQQIVTNGLGVQGQRYSPLDLLNVNNVKELRPVWAFSFGGEKQRGQQAQPLIKDGVMYLTGSYSRVFAVDARTGKKLWQYDARLPDDIRPCCDVINRGVALYGNLVFFGTLDAKLVALNKDTGKVVWSKKVADHKEGYSISAAPMIVNGKLITGVAGGEFGVVGKIQAYNPENGELLWMRPTVEGHMGYVYKDGKAIENGISGGEAGKTWPGDLWKTGGAAPWLGGYYDPETNLILFGTGNPAPWNSHLRPGDNLYSSSRLALNPDDGTIKWHFQSTPHDGWDFDGVNELISFNYKDGGKEVKAAATADRNGFFYVLDRTNGKFIRGFPFVDKITWATGLDKDGRPIYNDASRPGAPGSEAKGSSVFVAPAVLGAKNWMPMAYNKDTGLFYVPSNEWGMDIWNEGIAYKKGAAFLGAGFTIKPLNEDYIGVLRAIDPVSGKEVWRHKNYAPLWGGVLTTKGNLVFTGTPEGFLQAFNAKTGDKVWEFQTGSGVLGSPVTWEMDGEQYVSVVSGWGGAVPLAGGEVAKRVKDFNQGGMLWTFKLPKQLQQTASVKP fold2_MD_idx003485 test +nadh OC[C@H]1OC(O)[C@H](O)[C@H](O)[C@@H]1O MNQPTSRSGLTTFTVIIIGLLALFLLIGGIWLATLGGSIYYIIAGVLLLIVAWQLYKRASTALWFYAALMLGTIIWSVWEVGTDFWALAPRLDILGILGLWLLVPAVTRGINNLGSSKVALSSTLAIAIVLMVYSIFNDPQEINGEIKTPQPETAQAVPGVAESDWPAYGRTQAGVRYSPLKQINDQNVKDLKVAWTLRTGDLKTDNDSGETTNQVTPIKIGNNMFICTAHQQLIAIDPATGKEKWRFDPKLKTDKSFQHLTCRGVMYYDANNTTEFATSLQSKKSSSTQCPRKVFVPVNDGRLVAVNADTGKACTDFGQNGQVNLQEFMPYAYPGGYNPTSPGIVTGSTVVIAGSVTDNYSNKEPSGVIRGYDVNTGKLLWVFDTGAADPNAMPGEGTTFVHNSPNAWAPLAYDAKLDIVYVPTGVGTPDIWGGDRTELKERYANSMLAITASTGKLVWNFQTTHHDLWDMDVPSQPSLADIKNKAGQTVPAIYVLTKTGNAFVLDRRNGQPIVPVTEKPVPQTVKRGPQTKGEFYSKTQPFSDLNLAPQDKLTDKDMWGATMLDQLMCRVSFKRLNYDGIYTPPSENGTLVFPGNLGVFEWGGMSVNPDRQVAVMNPIGLPFVSRLIPADPNRAQTAKGAGTEQGVQPMYGVPYGVEISAFLSPLGLPCKQPAWGYVAGVDLKTHEVVWKKRIGTIRDSLPNLFQLPAVKIGVPGLGGSISTAGNVMFVGATQDNYLRAFNVTNGKKLWEARLPAGGQATPMTYEINGKQYVVIMAGGHGSFGTKMGDYLVAYALPDNK fold2_MD_idx003489 test +nadh [Zn+2] MSFDLIIKNGTVILENEARVVDIAVKGGKIAAIGQDLGDAKEVMDASGLVVSPGMVDAHTHISEPGRSHWEGYETGTRAAAKGGITTMIEMPLNQLPATVDRASIELKFDAAKGKLTIDAAQLGGLVSYNIDRLHELDEVGVVGFKCFVATCGDRGIDNDFRDVNDWQFFKGAQKLGELGQPVLVHCENALICDELGEEAKREGRVTAHDYVASRPVFTEVEAIRRVLYLAKVAGCRLHVCHVSSPEGVEEVTRARQEGQDVTCESCPHYFVLDTDQFEEIGTLAKCSPPIRDLENQKGMWEKLFNGEIDCLVSDHSPCPPEMKAGNIMKAWGGIAGLQSCMDVMFDEAVQKRGMSLPMFGKLMATNAADIFGLQQKGRIAPGKDADFVFIQPNSSYVLTNDDLEYRHKVSPYVGRTIGARITKTILRGDVIYDIEQGFPVAPKGQFILKHQQ fold2_WT_idx003490 test +nitric oxide O=C(O)C1=C(/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MRSTLLAFALAVALPAAHTSAAEVPLPQLRAYTVDASWLQPMAPLQIADHTWQIGTEDLTALLVQTPDGAVLLDGGMPQMASHLLDNMKARGVTPRDLRLILLSHAHADHAGPVAELKRRTGAKVAANAESAVLLARGGSDDLHFGDGITYPPANADRIVMDGEVITVGGIVFTAHFMAGHTPGSTAWTWTDTRNGKPVRIAYADSLSAPGYQLQGNPRYPHLIEDYRRSFATVRALPCDVLLTPHPGASNWDYAAGARAGAKALTCKAYADAAEQKFDGQLAKETAGAR fold2_WT_idx003495 test +nadh CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(=N)[nH]1 MMRKSLCCALLLGISCSALATPVSEKQLAEVVANTITPLMKAQSVPGMAVAVIYQGKPHYYTFGKADIAANKPVTPQTLFELGSISKTFTGVLGGDAIARGEISLDDAVTRYWPQLTGKQWQGIRMLDLATYTAGGLPLQVPDEVTDNASLLRFYQNWQPQWKPGTTRLYANASIGLFGALAVKPSGMPYEQAMTTRVLKPLKLDHTWINVPKAEEAHYAWGYRDGKAVRVSPGMLDAQAYGVKTNVQDMANWVMANMAPENVADASLKQGIALAQSRYWRIGSMYQGLGWEMLNWPVEANTVVEGSDSKVALAPLPVAEVNPPAPPVKASWVHKTGSTGGFGSYVAFIPEKQIGIVMLANTSYPNPARVEAAYHILEALQ fold2_WT_idx003499 test +(1s,4r)-1-hydroxy-2-oxolimonene CO[C@@]1(N=C(O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@@H]21 MRSTLLAFALAVALPAAHTSAAEVPLPQLRAYTVDASWLQPMAPLQIADHTWQIGTEDLTALLVQTPDGAVLLDGGMPQMASHLLDNMKARGVTPRDLRLILLSHAHADHAGPVAELKRRTGAKVAANAESAVLLARGGSDDLHFGDGITYPPANADRIVMDGEVITVGGIVFTAHFMAGHTPGSTAWTWTDTRNGKPVRIAYADSLSAPGYQLQGNPRYPHLIEDYRRSFATVRALPCDVLLTPHPGASNWDYAAGARAGAKALTCKAYADAAEQKFDGQLAKETAGAR fold2_WT_idx003506 test +nadph Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)[C@H](O)c3ccccc3)[C@H]2SC1 MKKLIFLIVIALVLSACNSNSSHAKELNDLEKKYNAHIGVYALDTKSGKEVKFNSDKRFAYASTSKAINSAILLEQVPYNKLNKKVHINKDDIVAYSPILEKYVGKDITLKALIEASMTYSDNTANNKIIKEIGGIKKVKQRLKELGDKVTNPVRYEIELNYYSPKSKKDTSTPAAFGKTLNKLIANGKLSKENKKFLLDLMLNNKSGDTLIKDGVPKDYKVADKSGQAITYASRNDVAFVYPKGQSEPIVLVIFTNKDNKSDKPNDKLISETAKSVMKEF fold2_WT_idx003514 test +4'-hydroxyacetophenone OO MGTQPARKLRNRVFPHPHNHRKEKPMANDQVPASKCPVMHGANTTGQNGNLNWWPNALNLDILHQHDRKTNPMDDGFNYAEAFQQLDLAAVKQDLHHLMTDSQSWWPADWGHYGGLMIRMAWHAAGTYRIADGRGGAATGNQRFAPLNSWPWNVNLDKARRLLWPIKKKYGNKLSWGDLIILAGTMAYESMGLKVYGFAGGREDIWHPEKDIYWGAEKEWLASSDHRYGSEDRESLENPLAAVQMGLIYVNPEGVDGHPDPLCTAQDVRTTFARMAMNDEETVALTAGGHTVGKCHGNSKAELIGPEPEGADVVEQGLGWHNQNGKGVGRETMSSGIEGAWTTHPTQWDNGYFYMLFNHEWELKKSPAGAWQWEPVNIKEEDKPVDVEDPNIRHNPIMTDADMAMIKDPIYRQISERFYREPDYFAEVFAKAWFKLTHRDLGPKSRYLGPDVPQEDLIWQDPIPPVDYTLSEGEIKELEQQILASGLTVSELVCTAWDSARTFRSSDYRGGANGARIRLEPQKNWPGNEPTRLAKVLAVLENIQANFAKPVSLADLIVLGGGAAIAKAALDGGIEVNVPFLPGRGDATQAMTDAESFTPLEPIHDGYRNWLKQDYAVSPEELLLERTQLMGLTAPEMTVLIGGMRVLGTNHGGTKHGVFTDRVGVLSNDFFVNLTDMAYQWRPAGNNLYEIGDRQTGEVKWTATKVDLVFGSNSILRSYAEVYAQDDNREKFVRDFVAAWTKVMNADRFDLPRG fold2_MD_idx003521 test +4-hydroxypropiophenone COc1cc(-c2ccc(N)c(OC)c2)ccc1N MPEQHPPITETTTGAASNGCPVVGHMKYPVEGGGNQDWWPNRLNLKVLHQNPAVADPMGAAFDYAAEVATIDVDALTRDIEEVMTTSQPWWPADYGHYGPLFIRMAWHAAGTYRIHDGRGGAGGGMQRFAPLNSWPDNASLDKARRLLWPVKKKYGKKLSWADLIVFAGNCALESMGFKTFGFGFGRVDQWEPDEVYWGKEATWLGDERYSGKRDLENPLAAVQMGLIYVNPEGPNGSPDPMAAAVDIRETFRRMAMNDVETAALIVGGHTFGKTHGAGPADLVGPEPEAAPLEQMGLGWKSSYGTGTGKDAITSGIEVVWTNTPTKWDNSFLEILYGYEWELTKSPAGAWQYTAKDGAGAGTIPDPFGGPGRSPTMLATDLSLRVDPIYERITRRWLEHPEELADEFAKAWYKLIHRDMGPVARYLGPLVPKQTLLWQDPVPAVSHDLVGEAEIASLKSQIRASGLTVSQLVSTAWAAASSFRGSDKRGGANGGRIRLQPQVGWEVNDPDGDLRKVIRTLEEIQESFNSAAPGNIKVSFADLVVLGGCAAIEKAAKAAGHNITVPFTPGRTDASQEQTDVESFAVLEPKADGFRNYLGKGNPLPAEYMLLDKANLLTLSAPEMTVLVGGLRVLGANYKRLPLGVFTEASESLTNDFFVNLLDMGITWEPSPADDGTYQGKDGSGKVKWTGSRVDLVFGSNSELRALVEVYGADDAQPKFVQDFVAAWDKVMNLDRFDVR fold2_MD_idx003524 test +4-aminoacetophenone CC1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O MMKGWIKCGLAGAVVLMASFWGGSVRAAGMSLTQVSGPVYVVEDNYYVQENSMVYFGAKGVTVVGATWTPDTARELHKLIKRVSSKPVLEVINNNYHTDRAGGNAYWKSIGAKVVSTRQTRELMKSDWAEIVAFTRKGLPEYPDLPLVLPNVVHDGDFTLQEGKLRAFYAGPAHTPDGIFVYFPDEQVLYGNCILKEKLGNLSFADVKAYPQTLERLKAMKLPIKTVVGGHDSPLHGPELIDHYEALIKAATHS fold2_WT_idx003528 test +butyrophenone CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MKNTLLKLGVCVSLLGITPFVSTISSVQAERTVEHKVIKNETGTISISQLNKNVWVHTELGYFSGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFKKRVTDVIITHAHADRIGGMKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQSVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYQILAGGCLVKSASSKDLGNVADAYVNEWSTSIENVLKRYGNINLVVPGHGEVGDRGLLLHTLDLLK fold2_WT_idx003535 test +nadph Cc1onc(-c2ccccc2)c1C(O)=N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O MKNTLLKLGVCVSLLGITPFVSTISSVQAERTVEHKVIKNETGTISISQLNKNVWVHTELGYFSGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFKKRVTDVIITHAHADRIGGMKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQSVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYQILAGGCLVKSASSKDLGNVADAYVNEWSTSIENVLKRYGNINLVVPGHGEVGDRGLLLHTLDLLK fold2_WT_idx003536 test +nadph Cc1ccc(O)c(O)c1 MNRQQIDALVKQMNVDTAKGPVDERIQQVVVRLLGDLFQAIEDLDIQPSEVWKGLEYLTDAGQANELGALAAGLGLEHYLDLRADEADAKAGITGGTPRTIEGPLYVAGAPESVGFARMDDGSESDKVDTLIIEGTVTDTEGNIIEGAKVEVWHANSLGNYSFFDKSQSDFNLRRTILTDVNGKYVALTTMPVGYGCPPEGTTQALLNKLGRHGNRPSHVHYFVSAPGYRKLTTQFNIEGDEYLWDDFAFATRDGLVATATDVTDEAEIARRELDKPFKHITFNVELVKEAEAAPSSEVERRRASA fold2_MD_idx003536 test +nadph CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@H]12)c1ccco1 MTKMNRCAALIAALILPTAHAAQQQDIDAVIQPLMKKYGVPGMAIAVSVDGKQQIYPYGVASKQTGKPITEQTLFEVGSLSKTFTATLAVYAQQQSKLSFKDPASHYLPDVRGSAFDGVSLLNLATHTSGLPLFVPDDVTNNAQLMAYYRAWQPKHPAGSYRVYSNLGIGMLGMIAAKSLDQPFIQAMEQGMLPALGMSHTYVQVPAAQMANYAQGYSKDDKPVRVNPGPLDAESYGIKSNARDLIRYLDANLQQVKVASVARRWPRRTSVITSAGAFTQDLMWENYPYPVKLSRLIEGNNAGMIMNGTPATAITPPQPELRAGWYNKTGSTGGFSTYAVFIPAKNIAVEMLANKWFPNDDRVEAAYHIIQALEKR fold2_WT_idx003543 test +o2 O=O MGVYRVCVSTGASIYAGSKNKVELWLVGQHGEVELGSCLRPTRNKEEEFKVNVSKYLGSLLFVRLRKKHFLKEDAWFCNWISVQALGAAEDKYWFPCYRWVVGDGVQSLPVGTGCTTVGDPQGLFQKHREQELEERRKLYQWGSWKEGLILNVAGSKLTDLPVDERFLEDKKIDFEASLAWGLAELALKNSLNILAPWKTLDDFNRIFWCGRSKLARRVRDSWQEDSLFGYQFLNGANPMLLRRSVQLPARLVFPPGMEELQAQLEKELKAGTLFEADFALLDNIKANVILYCQQYLAAPLVMLKLQPDGKLMPMVIQLHLPKIGSSPPPLFLPTDPPMVWLLAKCWVRSSDFQVHELNSHLLRGHFMAEVFTVATMRCLPSIHPVFKLIVPHLRYTLEINVRARNGLVSDFGIFDQIMSTGGGGHVQLLQQAGAFLTYRSFCPPDDLADRGLLGVESSFYAQDALRLWEIISRYVQGIMGLYYKTDEAVRDDLELQSWCREITEIGLQGAQKQGFPTSLQSVAQACHFVTMCIFTCTGQHSSIHLGQLDWFTWVPNAPCTMRLPPPTTKDATLETVMATLPNLHQSSLQMSIVWQLGRDQPIMVPLGQHQEEYFSGPEPRAVLEKFREELAIMDKEIEVRNEKLDIPYEYLRPSIVENSVAI fold2_MD_idx003559 test +coumarin CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O MGVYRVCVSTGASIYAGSKNKVELWLVGQHGEVELGSCLRPTRNKEEEFKVNVSKYLGSLLFVRLRKKHFLKEDAWFCNWISVQALGAAEDKYWFPCYRWVVGDGVQSLPVGTGCTTVGDPQGLFQKHREQELEERRKLYQWGSWKEGLILNVAGSKLTDLPVDERFLEDKKIDFEASLAWGLAELALKNSLNILAPWKTLDDFNRIFWCGRSKLARRVRDSWQEDSLFGYQFLNGANPMLLRRSVQLPARLVFPPGMEELQAQLEKELKAGTLFEADFALLDNIKANVILYCQQYLAAPLVMLKLQPDGKLMPMVIQLHLPKIGSSPPPLFLPTDPPMVWLLAKCWVRSSDLQVHELNSHLLRGHLMAEVFTVATMRCLPSIHPVFKLIVPHLRYTLEINVRARNGLVSDFGIFDQIMSTGGGGHVQLLQQAGAFLTYRSFCPPDDLADRGLLGVESSFYAQDALRLWEIISRYVQGIMGLYYKTDEAVRDDLELQSWCREITEIGLQGAQKQGFPTSLQSVAQACHFVTMCIFTCTGQHSSIHLGQLDWFTWVPNAPCTMRLPPPTTKDATLETVMATLPNLHQSSLQMSIVWQLGRDQPIMVPLGQHQEEYFSGPEPRAVLEKFREELAIMDKEIEVRNEKLDIPYEYLRPSIVENSVAI fold2_MD_idx003562 test +coumarin CC1(C)S[C@@H]2[C@H](N=C(O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O QPANAKANIQQQLSELEKNSGGRLGVALIDTADNSQILYRGDERFPMCSTSKVMAVSALLKQSETDKNLLAKRMEIKQSDLVNYNPIAEKHLDTGMTLAEFSAATIQYSDNTAMNKILEHLGGPAKVTEFARTIGDKTFRLDRTEPTLNTAIPGDKRDTTSPQAMAISLQNLTLGKALAEPQRAQLVEWMKGNTTGGASIRAGLPTTWVVGDKTGSGDYGTTNDIAVIWPANHAPLVLVTYFTQPQQNAEARKDVLAAAAKIVTAGL fold2_WT_idx003563 test +coumarin O=C(O)C(=O)Cc1ccc(O)cc1 MQNFEIDYVEMYVENLEVAAFSWVDKYAFAVAGTSRSADHRSIALRQGQVTLVLTEPTSDRHPAAAYLQTHGDGVADIAMATSDVAAAYEAAVRAGAEAVRAPGQHSEAAVTTATIGGFGDVVHTLIQRDGTSAELPPGFTGSMDVTNHGKGDVDLLGIDHFAICLNAGDLGPTVEYYERALGFRQIFDEHIVVGAQAMNSTVVQSASGAVTLTLNEPDRNADPGQIDEFLKDHQGAGVQHIAFNSNDAVRAVKALSERGVEFLKTPGAYYDLLGERITLQTHSLDDLRATNVLADEDHGGQLFQIFTASTHPRHTIFFEVIERQGAGTFGSSNIKALYEAVELERTGQSEFGAARR fold2_MD_idx003564 test +coumarin O=C(O)C(=O)Cc1ccc(O)cc1 MQNFEIDYVEMYVENLEVAAFSWVDKYAFAVAGTSRSADHRSIALRQGQVTLVLTEPTSDRHPAAAYLQTHGDGVADIAMATSDVAAAYEAAVRAGAEAVRAPGQHSEAAVTTATIGGFGDVVHTLIQRDGTSAELPPGFTGSMDVTNHGKGDVDLLGIDHFAICLNAGDLGPTVEYYERALGFRQIFDEHIVVGAQAMNSTVVQSASGAVTLPLIEPDRNADPGQIDEFLKDHQGAGVQHIAFNSNDAVRAVKALSERGVEFLKTPGAYYDLLGERITLQTHSLDDLRATNVLADEDHGGQLFQIFTASTHPRHTIFFEVIERQGAGTFGSSNIKALYEAVELERTGQSEFGAARR fold2_MD_idx003565 test +7-ethoxycoumarin CC(=O)CC(C)=O MDYCNKKHTAEEYVKISDNNYVPFPEAFSDGGITWQLLHSSPETSSWTAIFNCPAGSSFASHIHAGPGQYFLTKGKMEVRGGEQEGGSTAYAPSYGFESSGALHGKTFFPVESQFYMTFLGPLNFIDDNGKVIASIGWAEAQGAWLATKNEAA fold2_MD_idx003566 test +(-)-camphor CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c(=O)[nH]n3C)CS[C@H]12)c1csc(=N)[nH]1 QPANAKANIQQQLSELEKNSGGRLGVALIDTADNSQILYRGDERFPMCSTSKVMAVSALLKQSETDKNLLAKRMEIKQSDLVNYNPIAEKHLDTGMTLAEFSAATIQYSDNTAMNKILEHLGGPAKVTEFARTIGDKTFRLDRTEPTLNTAIPGDKRDTTSPQAMAISLQNLTLGKALAEPQRAQLVEWMKGNTTGGASIRAGLPTTWVVGDKTGSGDYGTTNDIAVIWPANHAPLVLVTYFTQPQQNAEARKDVLAAAAKIVTAGL fold2_WT_idx003569 test +benzo[a]pyrene-7,8-diol C[C@H]1[C@H](N=C(O)/C(=N\OC(C)(C)C(=O)O)c2csc(=N)[nH]2)C(=O)N1S(=O)(=O)O MMRKSVRRAMLMTTACVSLLLASVPLCAQANDVQQKLAALEKSSGGRLGVALINTADNTQTLYRADERFAMCSTSKVMAVAAVLKQSETQKGLLSQRVEIKPSDLINYNPIAEKHVNGTMTFGELSAAALQYSDNTAMNKLIAHLGGPDKVTAFARTIGDDTFRLDRTEPTLNTAIPGDPRDTTTPLAMAQALRNLTLGNALGDTQRAQLVMWLKGNTTGAASIQAGLPTSWVVGDKTGSGGYGTTNDIAVIWPEGRAPLVLVTYFTQSEPKAESRRDVLAAAARIVTDGY fold2_WT_idx003586 test +benzo[a]pyrene-7,8-diol CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MKKVLSLTALMMVLNHSSFAYPMPNPFPPFRIAGNLYYVGTDDLASYLIVTPRGNILINSDLEANVPMIKASIKKLGFKFSDTKILLISHAHFDHAAGSELIKQQTKAKYMVMDEDVSVILSGGKSDFHYANDSSTYFTQSTVDKVLHDGERVELGGTVLTAHLTPGHTRGCTTWTMKLKDHGKQYQAVIIGSIGVNPGYKLVDNITYPKIAEDYKHSIKVLESMRCDIFLGSHAGMFDLKNKYVLLQKGQNNPFVDPTGCKNYIEQKANDFYTELKKQETA fold2_WT_idx003594 test +benzo[a]pyrene-7,8-diol N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MYDHFNSPSIDILYDYGPFLKKCEMTGGIGSYSAGTPTPRVAIVGAGISGLVAATELLRAGVKDVVLYESRDRIGGRVWSQVFDQTRPRYIAEMGAMRFPPSATGLFHYLKKFGISTSTTFPDPGVVDTELHYRGKRYHWPAGKKPPELFRRVYEGWQSLLSEGYLLEGGSLVAPLDITAMLKSGRLEEAAIAWQGWLNVFRDCSFYNAIVCIFTGRHPPGGDRWARPEDFELFGSLGIGSGGFLPVFQAGFTEILRMVINGYQSDQRLIPDGISSLAARLADQSFDGKALRDRVCFSRVGRISREAEKIIIQTEAGEQRVFDRVIVTSSNRAMQMIHCLTDSESFLSRDVARAVRETHLTGSSMLFILTRTKFWIKNKLPTTIQSDGLVRGVYCLDYQPDEPEGHGVVLLSYTWEDDAQKMLAMPDKKTRCQVLVDDLAAIHPTFASYLLPVDGDYERYVLHHDWLTDPHSAGAFKLNYPGEDVYSQRLFFQPMTANSPNKDTGLYLAGCSCSFAGGWIEGAVQTALNSACAVLRSTGGQLSKGNPLDCINASYRY fold2_MD_idx003594 test +benzo[a]pyrene-7,8-diol CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(=N)[nH]1 MKKVLSLTALMMVLNHSSFAYPMPNPFPPFRIAGNLYYVGTDDLASYLIVTPRGNILINSDLEANVPMIKASIKKLGFKFSDTKILLISHAHFDHAAGSELIKQQTKAKYMVMDEDVSVILSGGKSDFHYANDSSTYFTQSTVDKVLHDGERVELGGTVLTAHLTPGHTRGCTTWTMKLKDHGKQYQAVIIGSIGVNPGYKLVDNITYPKIAEDYKHSIKVLESMRCDIFLGSHAGMFDLKNKYVLLQKGQNNPFVDPTGCKNYIEQKANDFYTELKKQETA fold2_WT_idx003596 test +benzo[a]pyrene-7,8-diol O=C(O)[C@H]1CSC(c2nc3ccc(O)cc3s2)=N1 MEDAKNIKKGPAPFYPLEDGTAGEQLHKAMKRYALVPGTIAFTDAHIEVNITYAEYFEMSVRLAEAMKRYGLNTNHRIVVCSENSLQFFMPVLGALFIGVAVAPANDIYNERELLNSMNISQPTVVFVSKKGLQKILNVQKKLPIIQKIIIMDSKTDYQGFQSMYTFVTSHLPPGFNEYDFVPESFDRDKTIALIMNSSGSTGLPKGVALPHRTACVRFSHARDPIFGNQIIPDTAILSVVPFHHGFGMFTTLGYLICGFRVVLMYRFEEELFLRSLQDYKIQSALLVPTLFSFFAKSTLIDKYDLSNLHEIASAGAPLSKEVGEAVAKRFHLPGIRQGYGLTETTSAILITPEGDDKPGAVGKVVPFFEAKVVDLDTGKTLGVNQRGELCVRGPMIMSGYVNNPEATNALIDKDGWLHSGDIAYWDEDEHFFIVDRLKSLIKYKGYQVAPAELESILLQHPNIFDAGVAGLPDDDAGELPAAVVVLEHGKTMTEKEIVDYVASQVTTAKKLRGGVVFVDEVPKGLTGKLDARKIREILIKAKKGGKSKL fold2_MD_idx003605 test +benzo[a]pyrene-7,8-diol O=C(O)[C@H]1CSC(c2nc3ccc(O)cc3s2)=N1 MEDAKNIKKGPAPFYPLEDGTAGEQLHKAMKRYALVPGTIAFTDAHIEVNITYAEYFEMSVRLAEAMKRYGLNTNHRIVVCSENSLQFFMPVLGALFIGVAVAPANDIYNERELLNSMNISQPTVVFVSKKGLQKILNVQKKLPIIQKIIIMDSKTDYQGFQSMYTFVTSHLPPGFNEYDFVPESFDRDKTIALIMNSSGSTGLPKGVALPHRTACVRFSHARDPIFGNQIIPDTAILSVVPFHHGFGMFTTLGYLICGFRVVLMYRFEEELFLRSLQDYKIQSALLVPTLFSFFAKSTLIDKYDLSNLHEIASGGAPLSKEVGEAVAKRFHLPGIRQGYGLTETTSAILITPEGDDKPGAVGKVVPFFEAKVVDLDTGKTLGVNQRGELCVRGPMIMSGYVNNPEATNALIDKDGWLHSGDIAYWDEDEHFFIVDRLKSLIAYKGYQVAPAELESILLQHPNIFDAGVAGLPDDDAGELPAAVVVLEHGKTMTEKEIVDYVASQVTTAKKLRGGVVFVDEVPKGLTGALDARKIREILIKAKKGGKSKL fold2_MD_idx003610 test +nadph Oc1nc(O)c2nc[nH]c2n1 MPAITVKPLTPPAGSAIDFGAVITDVDLEHLTDGDFSTIRSALYTHLVVVLKNQHQLTPKAQYELTRRFDPSATQYGHGKTLDAKRSILHPDLKTIPHQPQVQVIGHGFIDSYEGLENITLKHPHHRTFHRDPIPQEADYDSTRFYRWHIDAALYGLNPPIVTTLLAVKVPGGRRQTVRYDDGSGETMDVPLGTTAFASGERMFELLSEEDKEFALSSRVEYAPHPYIWMSPARSLPTGLGLHSDDLELPLSELPPIDESAIQILPMVWKNPATGKPALQIHPSAVRKIHCGDGTVIDDLKKVREIAYKLQRPAISPQYVYAHDWEEGDLVLFHNRGVLHSVVGAFGEGEVRLFRQCNLAAGEGVVPYRE fold2_MD_idx003623 test +nadph Cn1cnc2c(O)nc(O)nc21 MPAITVKPLTPPAGSAIDFGAVITDVDLEHLTDGDFSTIRSALYTHLVVVLKNQHQLTPKAQYELTRRFDPSATQYGHGKTLDAKRSILHPDLKTIPHQPQVQVIGHGFIDSYEGLENITLKHPHHRTFHRDPIPQEDDYDSTRFYRWHIDAALYGLNPPIVTTLLAVKVPGGRRQTVRYDDGSGETMDVPLGTTAFASGERMFELLSEEDKEFALSSRVEYAPHPYIWMSPARSLPTGLGLHSDDLELPLSELPPIDESAIQILPMVWKNPATGKPALQIHPSAVRKIHCGDGTVIDDLKKVREIAYKLQRPAISPQYVYAHDWEEGDLVLFHNRGVLHSVVGAFGEGEVRLFRACNLAAGEGVVPYRE fold2_MD_idx003624 test +nadph O=C([O-])C1=C(C[n+]2ccccc2)CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MMKKSICCALLLTASFSTFAAAKTEQQIADIVNRTITPLMQEQAIPGMAVAIIYEGKPYYFTWGKADIANNHPVTQQTLFELGSVSKTFNGVLGGDRIARGEIKLSDPVTKYWPELTGKQWRGISLLHLATYTAGGLPLQIPGDVTDKAELLRFYQNWQPQWTPGAKRLYANSSIGLFGALAVKSSGMSYEEAMTRRVLQPLKLAHTWITVPQSEQKNYAWGYLEGKPVHVSPGQLDAEAYGVKSSVIDMARWVQANMDASHVQEKTLQQGIELAQSRYWRIGDMYQGLGWEMLNWPLKADSIINGSDSKVALAALPAVEVNPPAPAVKASWVHKTGSTGGFGSYVAFVPEKNLGIVMLANKSYPNPARVEAAWRILEKLQ fold2_WT_idx003636 test +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MESVERKSESSYLGMRNMQPEQRLSLDPPRLRSTPQDELHDLLCVGFGPASLAIAIALHDALDPRLNKSASNIHAQPKICFLERQKQFAWHSGMLVPGSKMQISFIKDLATLRDPRSSFTFLNYLHQKGRLIHFTNLSTFLPARLEFEDYMRWCAQQFSDVVAYGEEVVEVIPGKSDPSSSVVDFFTVRSRNVETGEISARRTRKVVIAIGGTAKMPSGLPQDPRIIHSSKYCTTLPALLKDKSKPYNIAVLGSGQAAAEIFHDLQKRYPNSRTTLIMRDSAMRPSDDSPFVNEIFNPERVDKFYSQSAAERQRSLLADKATNYSVVRLELIEEIYNDMYLQRVKNPDETQWQHRILPERKITRVEHHGPQSRMRIHLKSSKPESEGAANDVKETLEVDALMVATGYNRNAHERLLSKVQHLRPTGQDQWKPHRDYRVEMDPSKVSSEAGIWLQGCNERTHGLSDSLLSVLAVRGGEMVQSIFGEQLERAAVQGHQLRAML fold2_MD_idx003651 test +2-amino-1-methyl-6-phenylimidazo[4,5-b]pyridine Cc1ccccc1 MAMHPRKDWYELTRATNWTPSYVTEEQLFPERMSGHMGIPLEKWESYDEPYKTSYPEYVSIQREKDAGAYSVKAALERAKIYENSDPGWISTLKSHYGAIAVGEYAAVTGEGRMARFSKAPGNRNMATFGMMDELRHGQLQLFFPHEYCKKDRQFDWAWRAYHSNEWAAIAAKHFFDDIITGRDAISVAIMLTFSFETGFGNMQFLGLAADAAEAGDYTFANLISSIQTDESRHAQQGGPALQLLIENGKREEAQKKVDMAIWRAWRLFAVLTGPVMDYYTPLEDRSQSFKEFMYEWIIGQFERSLIDLGLDKPWYWDLFLKDIDELHHSYHMGVWYWRTTAWWNPAAGVTPEERDWLEEKYPGWNKRWGRCWDVITENVLNDRMDLVSPETLPSVCNMSQIPLVGVPGDDWNIEVFSLEHNGRLYHFGSEVDRWVFQQDPVQYQNHMNIVDRFLAGQIQPMTLEGALKYMGFQSIEEMGKDAHDFAWADKCKPAMKKSA fold2_MD_idx003666 test +fimasartan CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCC4)CS[C@H]12)c1csc(=N)[nH]1 MRSTLLAFALAVALPAAHTSAAEVPLPQLRAYTVDASWLQPMAPLQIADHTWQIGTEDLTALLVQTPDGAVLLDGGMPQMASHLLDNMKARGVTPRDLRLILLSHAHADHAGPVAELKRRTGAKVAANAESAVLLARGGSDDLHFGDGITYPPANADRIVMDGEVITVGGIVFTAHFMAGHTPGSTAWTWTDTRNGKPVRIAYADSLSAPGYQLQGNPRYPHLIEDYRRSFATVRALPCDVLLTPHPGASNWDYAAGARAGAKALTCKAYADAAEQKFDGQLAKETAGAR fold2_WT_idx003672 test +7-ethoxycoumarin CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MMKGWMKCGLAGAVVLMASFWGGSVRAAGMSLTQVSGPVYVVEDNYYVQENSMVYFGAKGVTVVGATWTPDTARELHKLIKRVSRKPVLEVINTNYHTDRAGGNAYWKSIGAKVVSTRQTRDLMKSDWAEIVAFTRKGLPEYPDLPLVLPNVVHDGDFTLQEGKVRAFYAGPAHTPDGIFVYFPDEQVLYGNCILKEKLGNLSFADVKAYPQTLERLKAMKLPIKTVIGGHDSPLHGPELIDHYEALIKAAPQS fold2_WT_idx003677 test +9beta-pimara-7,15-diene C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12 MMKGWMKCGLAGAVVLMASFWGGSVRAAGMSLTQVSGPVYVVEDNYYVQENSMVYFGAKGVTVVGATWTPDTARELHKLIKRVSRKPVLEVINTNYHTDRAGGNAYWKSIGAKVVSTRQTRDLMKSDWAEIVAFTRKGLPEYPDLPLVLPNVVHDGDFTLQEGKVRAFYAGPAHTPDGIFVYFPDEQVLYGNCILKEKLGNLSFADVKAYPQTLERLKAMKLPIKTVIGGHDSPLHGPELIDHYEALIKAAPQS fold2_WT_idx003679 test +progesterone CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MFKKRGRQTVLIAAVLAFFTASSPLLARTQGEPTQVQQKLAALEKQSGGRLGVALINTADRSQILYRGDERFAMCSTSKTMVAAAVLKQSETQHDILQQKMVIKKADLTNWNPVTEKYVDKEMTLAELSAATLQYSDNTAMNKLLEHLGGTSNVTAFARSIGDTTFRLDRKEPELNTAIPGDERDTTCPLAMAKSLHKLTLGDALAGAQRAQLVEWLKGNTTGGQSIRAGLPEGWVVGDKTGAGDYGTTNDIAVIWPEDRAPLILVTYFTQPQQDAKGRKDILAAAAKIVTEGL fold2_WT_idx003690 test +7-benzyloxyquinoline N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAGQTTVDSRRQPPEEVDVLVVGAGFSGLYALYRLRELGRSVHVIETAGDVGGVWYWNRYPGARCDIESIEYCYSFSEEVLQEWNWTERYASQPEILRYINFVADKFDLRSGITFHTTVTAAAFDEATNTWTVDTNHGDRIRARYLIMASGQLSVPQLPNFPGLKDFAGNLYHTGNWPHEPVDFSGQRVGVIGTGSSGIQVSPQIAKQAAELFVFQATPHFAVPARNAPLDPEFLADLKKRYAEFREESRNTPGGTHRYQGPKSALEVSDEELVETLERYWQEGGPDILAAYRDILRDRDANERVAEFIRNKIRNTVRDPEVAERLVPKGYPFGTKRLILEIDYYEMFNRDNVHLVDTLSAPIETITPRGVRTSEREYELDSLVLATGFDALTGALFKIDIRGVGNVALKEKWAAGPRTYLGLSTAGFPNLFFIAGPGSPSALSNMLVSIEQHVEWVTDHIAYMFKNGLTRSEAVLEKEDEWVEHVNEIADETLYPMTASWYTGANVPGKPRVFMLYVGGFHRYRQICDEVAAKGYEGFVLT fold2_MD_idx003708 test +trans-cinnamate N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAGQTTVDSRRQPPEEVDVLVVGAGFSGLYALYRLRELGRSVHVIETAGDVGGVWYWNRYPGARCDIESIEYCYSFSEEVLQEWNWTERYASQPEILRYINFVADKFDLRSGITFHTTVTAAAFDEATNTWTVDTNHGDRIRARYLIMASGQLSVPQLPNFPGLKDFAGNLYHTGNWPHEPVDFSGQRVGVIGTGSSGIQVSPQIAKQAAELFVFQRTPDFAVPARNAPLDPEFLADLKKRYAEFREESRNTPGGTHRYQGPKSALEVSDEELVETLERYWQEGGPDILAAYRDILRDRDANERVAEFIRNKIRNTVRDPEVAERLVPKGYPFGTKRLILEIDYYEMFNRDNVHLVDTLSAPIETITPRGVRTSEREYELDSLVLATGFDALTGALFKIDIRGVGNVALKEKWAAGPRTYLGLSTAGFPNLFFIAGPGSPSALSNMLVSIEQHVEWVTDHIAYMFKNGLTRSEAVLEKEDEWVEHVNEIADETLYPMTASWYTGANVPGKPRVFMLYVGGFHRYRQICDEVAAKGYEGFVLT fold2_MD_idx003714 test +trans-cinnamate O=C(O)C1=C(/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MSIQHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVEYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDRWEPELNEAIPNDERDTTMPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW fold2_WT_idx003714 test +nadph O=C1CCCCC1 MAGQTTVDSRRQPPEEVDVLVVGAGFSGLYALYRLRELGRSVHVIETAGDVGGVWYWNRYPGARCDIESIEYCYSFSEEVLQEWNWTERYASQPEILRYINFVADKFDLRSGITFHTTVTAAAFDEATNTWTVDTNHGDRIRARYLIMASGQLSVPQLPNFPGLKDFAGNLYHTGNWPHEPVDFSGQRVGVIGTGSSGIQVSPQIAKQAAELFVFQRTPHFAVPARNAPLDPEFLADLKKRYAEFREESRNTPGGTHRYQGPKSALEVSDEELVETLERYWQEGGPDILAAYRDILRDRDANERVAEFIRNKIRNTVRDPEVAERLVPKGYPFGTKRLILEIDYYEMFNRDNVHLVDTLSAPIETITPRGVRTSEREYELDSLVLATGFDALTGALFKIDIRGVGNVALKEKWAAGPRTYLGLSTAGFPNLFFIAGPGSPGPTQNMLVSIEQHVEWVTDHIAYMFKNGLTRSEAVLEKEDEWVEHVNEIADETLYPMTASWYTGANVPGKPRVFMLYVGGFHRYRQICDEVAAKGYEGFVLT fold2_MD_idx003716 test +cholesterol C=C(C)[C@@H]1CC=C2CCC[C@@H](C)[C@@]2(C)C1 MQFFSLVSIFLFLSFLFLLRKWKNSNSQSKKLPPGPWKLPLLGSMLHMVGGLPHHVLRDLAKKYGPLMHLQLGEVSAVVVTSPDMAKEVLKTHDIAFASRPKLLAPEIVCYNRSDIAFCPYGDYWRQMRKICVLEVLSAKNVRSFSSIRRDEVLRLVNFVRSSTSEPVNFTERLFLFTSSMTCRSAFGKVFKEQETFIQLIKEVIGLAGGFDVADIFPSLKFLHVLTGMEGKIMKAHHKVDAIVEDVINEHKKNLAMGKTNGALGGEDLIDVLLRLMNDGGLQFPITNDNIKAIIFDMFAAGTETSSSTLVWAMVQMMRNPTILAKAQAEVREAFKGKETFDENDVEELKYLKLVIKETLRLHPPVPLLVPRECREETEINGYTIPVKTKVMVNVWALGRDPKYWDDADNFKPERFEQCSVDFIGNNFEYLPFGGGRRICPGISFGLANVYLPLAQLLYHFDWKLPTGMEPKDLDLTELVGITIARKSDLMLVATPYQPSRE fold2_MD_idx003720 test +l-phenylalanine CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)Cc3cccs3)[C@H]2SC1 MVTKRVQRMMFAAAACIPLLLGSAPLYAQTSAVQQKLAALEKSSGGRLGVALIDTADNTQVLYRGDERFPMCSTSKVMAAAAVLKQSETQKQLLNQPVEIKPADLVNYNPIAEKHVNGTMTLAELSAAALQYSDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTEPTLNTAIPGDPRDTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGLPTSWTVGDKTGSGDYGTTNDIAVIWPQGRAPLVLVTYFTQPQQNAESRRDVLASAARIIAEGL fold2_WT_idx003731 test +6-methyltetrahydropterin C[C@H]1[C@H](N=C(O)/C(=N\OC(C)(C)C(=O)O)c2csc(=N)[nH]2)C(=O)N1S(=O)(=O)O MVTKRVQRMMFAAAACIPLLLGSAPLYAQTSAVQQKLAALEKSSGGRLGVALIDTADNTQVLYRGDERFPMCSTSKVMAAAAVLKQSETQKQLLNQPVEIKPADLVNYNPIAEKHVNGTMTLAELSAAALQYSDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTEPTLNTAIPGDPRDTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGLPTSWTVGDKTGSGDYGTTNDIAVIWPQGRAPLVLVTYFTQPQQNAESRRDVLASAARIIAEGL fold2_WT_idx003736 test +l-tryptophan CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C MWELVALLLLTLAYLFWPKRRCPGAKYPKSLLSLPLVGSLPFLPRHGHMHNNFFKLQKKYGPIYSVRMGTKTTVIVGHHQLAKEVLIKKGKDFSGRPQMATLDILSNNRKGIAFADSGAHWQLHRRLAMATFALFKDGDQKLEKIICQEISTLCDMLATHNGQSIDISFPVFVAVTNVISLICFNTSYKNGDPELNVIQNYNEGIIDNLSKDSLVDLVPWLKIFPNKTLEKLKSHVKIRNDLLNKILENYKEKFRSDSITNMLDTLMQAKMNSDNGNAGPDQDSELLSDNHILTTIGDIFGAGVETTTSVVKWTLAFLLHNPQVKKKLYEEIDQNVGFSRTPTISDRNRLLLLEATIREVLRLRPVAPMLIPHKANVDSSIGEFAVDKGTEVIINLWALHHNEKEWHQPDQFMPERFLNPAGTQLISPSVSYLPFGAGPRSCIGEILARQELFLIMAWLLQRFDLEVPDDGQLPSLEGIPKVVFLIDSFKVKIKVRQAWREAQAEGST fold2_MD_idx003743 test +l-tryptophan CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)Cc3cccs3)[C@H]2SC1 MLKVISSLLFYMTASLMAVASPLAHSGESRGEYPTVSEIPVGEVRLYQIDDGVWSHIATHTFDGVVYPSNGLIVRDGDELLLIDTAWGTKNTVALLAEIEKQIGLPVTRSVSTHFHDDRVGGVDALRAAGVATYASPSTRRLAEAEGNEVPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSANVLYGGCAVLELSRTSAGNVADADLAEWPGSVERIQQHYPEAEVVIPGHGLPGGLDLLQHTANVVKAHTNRSVAE fold2_WT_idx003749 test +tetrahydrobiopterin CCCCCCCCCCCC(=O)O MSVSVLSPSRLLGDVSGILQAASLLILLLLLIKAVQLYLHRQWLLKALQQFPCPPSHWLFGHIQELQQDQELQRIQKWVETFPSACPHWLWGGKVRVQLYDPDYMKVILGRSDPKSHGSYRFLAPWIGYGLLLLNGQTWFQHRRMLTPAFHYDILKPYVGLMADSVRVMLDKWEELLGQDSPLEVFQHVSLMTLDTIMKCAFSHQGSIQVDRNSQSYIQAISDLNNLVFSRVRNAFHQNDTIYSLTSAGRWTHRACQLAHQHTDQVIQLRKAQLQTEGELEKIKRKRHLDFLDILLLAKMENGSILSDKDLRAEVDTFMFEGHDTTASGISWILYALATHPKHQERCREEIHSLLGDGASITWNHLDQMPYTTMCIKEALRLYPPVPGIGRELSTPVTFPDGRSLPKGIMVLLSIYGLHHNPKVWPNPEVFDPFRFAPGSAQHSHAFLPFSGGSRNCIGKQFAMNELKVATALTLLRFELLPDPTRIPIPIARLVLKSKNGIHLRLRRLPNPCEDKDQL fold2_MD_idx003759 test +tetrahydrobiopterin CCCCCCCCCCCCCCCC(=O)O MSVSVLSPSRLLGDVSGILQAASLLILLLLLIKAVQLYLHRQWLLKALQQFPCPPSHWLFGHIQELQQDQELQRIQKWVETFPSACPHWLWGGKVRVQLYDPDYMKVILGRSDPKSHGSYRFLAPWIGYGLLLLNGQTWFQHRRMLTPAFHYDILKPYVGLMADSVRVMLDKWEELLGQDSPLEVFQHVSLMTLDTIMKCAFSHQGSIQVDRNSQSYIQAISDLNNLVFSRVRNAFHQNDTIYSLTSAGRWTHRACQLAHQHTDQVIQLRKAQLQKEGELEKIKRKRHLDFLDILLLAKMENGSILSDKDLRAEVDTFMFEGHDTTASGISWILYALATHPKHQERCREEIHGLLGDGASITWNHLDQMPYTTMCIKEALRLYPPVPGIGRELSTPVTFPDGRSLPKGIMVLLSIYGLHHNPKVWPNPEVFDPFRFAPGSAQHSHAFLPFSGGSRNCIGKQFAMNELKVATALTLLRFELLPDPTRIPIPIARLVLKSKNGIHLRLRRLPNPCEDKDQL fold2_MD_idx003760 test +tetrahydrobiopterin C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O MSCPIDKRRTLIAFLRRLRDLGQPPRSVTSKASASRAPKEVPLCPLMTDGETRNVTSLPGPTNWPLLGSLLEIFWKGGLKKQHDTLAEYHKKYGQIFRMKLGSFDSVHLGSPSLLEALYRTESAHPQRLEIKPWKAYRDHRNEAYGLMILEGQEWQRVRSAFQKKLMKPVEIMKLDKKINEVLADFLERMDELCDERGRIPDLYSELNKWSFESICLVLYEKRFGLLQKETEEEALTFITAIKTMMSTFGKMMVTPVELHKRLNTKVWQAHTLAWDTIFKSVKPCIDNRLQRYSQQPGADFLCDIYQQDHLSKKELYAAVTELQLAAVETTANSLMWILYNLSRNPQAQRRLLQEVQSVLPDNQTPRAEDLRNMPYLKACLKESMRLTPSVPFTTRTLDKPTVLGEYALPKGTVLVLNTQVLGSSEDNFEDSHKFRPERWLQKEKKINPFAHLPFGIGKRMCIGRRLAELQLHLALCWIIQKYDIVATDNEPVEMLHLGILVPSRELPIAFRPR fold2_MD_idx003767 test +cu2+ C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O MTDTATTPQTTDAPAFPSNRSCPYQLPDGYAQLRDTPGPLHRVTLYDGRQAWVVTKHEAARKLLGDPRLSSNVTDDNFPATSPAFEAVRESPQAFIGLDPPEHGTRRRMTISEFTVKRIKGMRPEVEEVVHGFLDEMLAAGPTADLVSQFALPVPSMVICRLLGVPYADHEFFQDASKRLVQSTDAQSALTARNDLAGYLDGLITQFQTEPGAGLVGALVADQLANGEIDREELISTAMLLLIAGHETTASMTSLSVITLLDHPEQYAALRADRSLVPGAVEELLRYLAIADIAGGRVATADIEVEGHLIRAGEGVIVVNSIANRDGTVYEDPDALDIHRSARHHLAFGFGVHQCLGQNLARLELEVILNALMDRVPTLRLAVPVEQLVLRPGTTIQGVNELPVTW fold2_MD_idx003768 test +cu2+ C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12 MFKLLSKLLVYLTASIMAIASPLAFSVDSSGEYPTVSEIPVGEVRLYQIADGVWSHIATRSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEVEGSEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYPEAQFVIPGHGLPGGLDLLKHTTNVVKAHTNRSVVE fold2_WT_idx003770 test +l-adrenaline CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)Cc3cccs3)[C@H]2SC1 MNKGLHRKRLSKRLLLPMLLCLLAQQTQAVAAEQTKVSDVCSEVTAEGWQEVRRWDKLFESAGVKGSLLLWDQKRSLGLSNNLSRAAEGFIPASTFKLPSSLIALETGAVRDETSRFSWDGKVREIAVWNRDQSFRTAMKYSVVPVYQQLAREIGPKVMAAMVRQLEYGNQDIGGQADSFWLDGQLRITAFQQVDFLRQLHDNKLPVSERSQRIVKQMMLTEASTDYIIRAKTGYGVRRTPAIGWWVGWLELDDNTVYFAVNLDLASASQLPLRQQLVKQVLKQEQLLP fold2_WT_idx003778 test +quercetin N[C@@H](Cc1ccccc1)C(=O)O MNDRADFVVPDITTRKNVGLSHDANDFTLPQPLDRYSAEDHATWATLYQRQCKLLPGRACDEFMEGLERLEVDADRVPDFNKLNQKLMAATGWKIVAVPGLIPDDVFFEHLANRRFPVTWWLREPHQLDYLQEPDVFHDLFGHVPLLINPVFADYLEAYGKGGVKAKALGALPMLARLYWYTVEFGLINTPAGMRIYGAGILSSKSESIYCLDSASPNRVGFDLMRIMNTRYRIDTFQKTYFVIDSFKQLFDAAAPDFAPLYLQLADAQPWGAGDVAPDDLVLNAGDRQGWADTEDV fold2_MD_idx003780 test +3,4-dihydroxyphenyl propionic acid N[C@@H](Cc1ccccc1)C(=O)O MNDRADFVVPDITTRKNVGLSHDANDFTLPQPLDRYSAEDHATWATLYQRQCKLLPGRACDEFMEGLERLEVDADRVPDFNKLNQKLMAATGWKIVAVPGLIPDDVFFEHLANRRFPVTWWLREPHQLDYLQEPDVFHDLFGHVPLLINPVFADALEAYGKGGVKAKALGALPMLARLYWYTVEFGLINTPAGMRIYGAGILSSKSESIYCLDSASPNRVGFDLMRIMNTRYRIDTFQKTYFVIDSFKQLFDATAPDFAPLYLQLADAQPWGAGDVAPDDLVLNAGDRQGWADTEDV fold2_MD_idx003783 test +4-ethoxyphenol C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12 MNKGLHRKRLSKRLLLPMLLCLLAQQTQAVAAEQTKVSDVCSEVTAEGWQEVRRWDKLFESAGVKGSLLLWDQKRSLGLSNNLSRAAEGFIPASTFKLPSSLIALETGAVRDETSRFSWDGKVREIAVWNRDQSFRTAMKYSVVPVYQQLAREIGPKVMAAMVRQLEYGNQDIGGQADSFWLDGQLRITAFQQVDFLRQLHDNKLPVSERSQRIVKQMMLTEASTDYIIRAKTGYGVRRTPAIGWWVGWLELDDNTVYFAVNLDLASASQLPLRQQLVKQVLKQEQLLP fold2_WT_idx003785 test +4-tert-butylphenol CC1(C)S[C@@H]2[C@H](N=C(O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O MSIKHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVKYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLHCWEPELNEAIPNDERDTTTPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW fold2_WT_idx003788 test +4-tert-butylcatechol Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](N=C(O)Cn4cnnn4)[C@H]3SC2)s1 MSIKHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVKYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLHCWEPELNEAIPNDERDTTTPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW fold2_WT_idx003789 test +4-tert-butylcatechol N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O MSNKYRVRKNVLHLTDTEKRDFVRTVLILKEKGIYDRYIAWHGAAGKFHTPPGSDRNAAHMSSAFLPWHREYLLRFERDLQSINPEVTLPYWEWETDAQMQDPSQSQIWSADFMGGNGNPIKDFIVDTGPFAAGRWTTIDEQGNPSGGLKRNFGATKEAPTLPTRDDVLNALKITQYDTPPWDMTSQNSFRNQLEGFINGPQLHNRVHRWVGGQMGVGPTAPNDPVFFLHHANVDRIWAVWQIIHRNQNYQPMKNGPFGQNFRDPMYPWNTTPEDVMNHRKLGYVYDIELRKSKRSS fold2_MD_idx003789 test +penicillin g N[C@@H](Cc1ccc(O)cc1)C(=O)O MVVRRTVLKAIAGTSVATVFAGKLTGLSAVAADAAPLRVRRNLHGMKMDDPDLSAYREFVGIMKGKDQTQALSWLGFANQHGTLNGGYKYCPHGDWYFLPWHRGFVLMYERAVAALTGYKTFAMPYWNWTEDRLLPEAFTAKTYNGKTNPLYVPNRNELTGPYALTDAIVGQKEVMDKIYAETNFEVFGTSRSVDRSVRPPLVQNSLDPKWVPMGGGNQGILERTPHNTVHNNIGAFMPTAASPRDPVFMMHHGNIDRVWATWNALGRKNSTDPLWLGMKFPNNYIDPQGRYYTQGVSDLLSTEALGYRYDVMPRADNKVVSNARAEHLLALFKTGDSVKLADHIRLRSVLKGEHPVATAVEPLNSAVQFEAGTVTGALGADVGTGSTTEVVALIKNIRIPYNVISIRVFVNLPNANLDVPETDPHFVTSLSFLTHAAGHDHHALPSTMVNLTDTLKALNIRDDNFSINLVAVPQPGVAVESSGGVTPESIEVAVI fold2_MD_idx003797 test +penicillin g CC1(C)C[C@H]2C=C(C(=O)O)[C@@H]3COC(=O)[C@]4(CO4)[C@]23C1 MTDLPRLPFDNPDIMGIAPQMLALQKEGPIARVGTAGEDAWLVTRYDEVRTLLADRRLRLSNPNPQPSAKSAARAFMVALMAGDDHETEPARHAQMRSLLIPRFSTRRLRLMKTRIEHHVDELLDQLAASAPPVDLHRVLSFRLPTMVVCDLLGVPLADRERFGQWARGTFDQSDNEHSANTFQQVVDYMLELVARKRVEPGDDILSELIAEKDGALSDADIAHLGNAVLLLGYETTIVRIDLGTLLLLRNPVQRAQLAEDPGLAPAAVEEILRLGVGGKGSNALIPRYAHGDITVGETVIRTGDAVMLAIGAANYDDRAFPDGGLFDLTRVRPRSHLAFGHGARHCIGRTLARIELTAVFERLFRRLPDLRLAVPEESLRWQEHRITGGFDEIPVTF fold2_MD_idx003799 test +ampicillin CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MRNRGFGRRELLVAMAMLVSVTGCARHASGARPASTTLPAGADLADRFAELERRYDARLGVYVPATGTTAAIEYRADERFAFCSTFKAPLVAAVLHQNPLTHLDKLITYTSDDIRSISPVAQQHVQTGMTIGQLCDAAIRYSDGTAANLLLADLGGPGGGTAAFTGYLRSLGDTVSRLDAEEPELNRDPPGDERDTTTPHAIALVLQQLVLGNALPPDKRALLTDWMARNTTGAKRIRAGFPADWKVIDKTGTGDYGRANDIAVVWSPTGVPYVVAVMSDRAGGGYDAEPREALLAEAATCVAGVLA fold2_WT_idx003802 test +guaiacol CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MTSKVPVFRLDDLKSGKVLTELAEAVTTKGIFYLTESGLVDDDHTSARETCVDFFKNGSEEEKRAVTLADRNARRGFSALEWESTAVVTETGKYSDYSTCYSMGIGGNLFPNRGFEDVWQDYFDRMYGAAKDVARAVLNSVGAPLAGEDIDDFVECDPLLRLRYFPEVPEDRVAEEEPLRMGPHYDLSTITLVHQTACANGFVSLQCEVDGEFVDLPTLPGAMVVFCGAVGTLATGGKVKAPKHRVKSPGRDQRVGSSRTSSVFFLRPKPDFSFNVQQSREWGFNVRIPSERTTFREWLGGNYVNMLRDKPAAAEAAVPAAAPVSTAAPIAT fold2_MD_idx003808 test +hercynine CC(C)[C@H](N)C(=O)O MSLRGSLSRLLQTRVHSILKKSVHSVAVIGAPFSQGQKRKGVEHGPAAIREAGLMKRLSSLGCHLKDFGDLSFTPVPKDDLYNNLIVNPRSVGLANQELAEVVSRAVSDGYSCVTLGGDHSLAIGTISGHARHCPDLCVVWVDAHADINTPLTTSSGNLHGQPVSFLLRELQDKVPQLPGFSWIKPCISSASIVYIGLRDVDPPEHFILKNYDIQYFSMRDIDRLGIQKVMERTFDLLIGKRQRPIHLSFDIDAFDPTLAPATGTPVVGGLTYREGMYIAEEIHNTGLLSALDLVEVNPQLATSEEEAKTTANLAVDVIASSFGQTREGGHIVYDQLPTPSSPDESENQARVRI fold2_WT_idx003817 test +xanthine CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MDTTVPTFSLAELQQGLHQDEFRRCLRDKGLFYLTDCGLTDTELKSAKDLVIDFFEHGSEAEKRAVTSPVPTMRRGFTGLESESTAQITNTGSYSDYSMCYSMGTADNLFPSGDFERIWTQYFDRQYTASRAVAREVLRATGTEPDGGVEAFLDCEPLLRFRYFPQVPEHRSAEEQPLRMAPHYDLSMVTLIQQTPCANGFVSLQAEVGGAFTDLPYRPDAVLVFCGAIATLVTGGQVKAPRHHVAAPRRDQIAGSSRTSSVFFLRPNADFTFSIPLARECGFDVSLDGETATFQDWIGGNYVNIRRTSKA fold2_MD_idx003825 test +iodonitrotetrazolium Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O MIIGNCLILKDFSSEPFWGAVEIENGTIKRVLQGEVKVDLDLSGKLVMPALFNTHTHAPMTLLRGVAEDLSFEEWLFSKVLPIEDRLTEKMAYYGTILAQMEMARHGIAGFVDMYFHEEWIAKAVRDFGMRALLTRGLVDSNGDDGGRLEENLKLYNEWNGFEGRIFVGFGPHSPYLCSEEYLKRVFDTAKSLNAPVTIHLYETSKEEYDLEDILNIGLKEVKTIAAHCVHLPERYFGVLKDIPFFVSHNPASNLKLGNGIAPVQRMIEHGMKVTLGTDGAASNNSLNLFFEMRLASLLQKAQNPRNLDVNTCLKMVTYDGAQAMGFKSGKIEEGWNADLVVIDLDLPEMFPVQNIKNHLVHAFSGEVFATMVAGKWIYFDGEYPTIDSEEVKRELARIEKELYSS fold2_WT_idx003842 test +hexacyanoferrate(iii) CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O MDTTVPTFSLAELQQGLHQDEFRRCLRDKGLFYLTDCGLTDTELKSAKDLVIDFFEHGSEAEKRAVTSPVPTMRRGFTGLESESTAQITNTGSYSDYSMCYSMGTADNLFPSGDFERIWTQYFDRQYTASRAVAREVLRATGTEPDGGVEAFLDCEPLLRFRYFPQVPEHRSAEEQPLRMAPHYDLSMVTLIQQTPCANGFVSLQAEVGGAFTDLPYRPDAVLVFCGAIATLVTGGQVKAPRHHVAAPRRDQIAGSSRTSSVFFLRPNADFTFSVPLAREFGFDVSLDGETATFQDWIGGNYVNIRRTSKA fold2_MD_idx003843 test +acetaldehyde CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O MDTTVPTFSLAELQQGLHQDEFRRCLRDKGLFYLTDCGLTDTELKSAKDLVIDFFEHGSEAEKRAVTSPVPTMRRGFTGLESESTAQITNTGSYSDYSMCYSMGTADNLFPSGDFERIWTQYFDRQYTASRAVAREVLRATGTEPDGGVEAFLDCEPLLRFRYFPQVPEHRSAEEQPLRMAPHYDLSMVTLIQQTPCANGFVSLQAEVGGAFTDLPYRPDAVLVFCGAIATLVTGGQVKAPRHHVAAPRRDQIAGSSRTSSVFFLRPNADFTFSVPLAREYGFDVSLDGETATFQDWIGGNYVNMRRTSKA fold2_MD_idx003846 test +coenzyme a CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O MDTTVPTFSLAELQQGLHQDEFRRCLRDKGLFYLTDCGLTDTELKSAKDLVIDFFEHGSEAEKRAVTSPVPTMRRGFTGLESESTAQITNTGSYSDYSMCYSMGTADNLFPSGDFERIWTQYFDRQYTASRAVAREVLRATGTEPDGGVEAFLDCEPLLRFRYFPQVPEHRSAEEQPLRMAPHYDLSMVTLIQQTPCANGFVSLQAEVGGAFTDLPYRPDAVLVFCGAIATLVTGGQVKAPRHHVAAPRRDQIAGSSRTSSVFFLRPNADFTFSVPLARECGFDVSLDGETATFQDWIGGNYVMIRRTSKA fold2_MD_idx003848 test +coenzyme a [Mg+2] MDLSRIPAQPKAGLINVLIEIPAGSKNKYEFDKDMNCFALDRVLYSSVQYPYDYGFIPNTLADDGDPLDGMVIMDQPTFPGCVITARPIGMLEMIDGGDRDEKILCVPAKDPRYTYVKSINDLAGHRLDEIAEFFRSYKNLEKKVTEILGWKDVDAVLPLVEECVKNYK fold2_WT_idx003849 test +coenzyme a CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MDTTVPTFSLAELQQGLHQDEFRRCLRDKGLFYLTDCGLTDTELKSAKDLVIDFFEHGSEAEKRAVTSPVPTMRRGFTGLESESTAQITNTGSYSDYSMCYSMGTADNLFPSGDFERIWTQYFDRQYTASRAVAREVLRATGTEPDGGVEAFLDCEPLLRFRYFPQVPEHRSAEEQPLRMAPHYDLSVVTLIQQTPCANGFVSLQAEVGGAFTDLPYRPDAVLVFCGAIATLVTGGQVKAPRHHVAAPRRDQIAGSSRTSSVFFLRPNADFTFSVPLARECGFDVSLDGETATFQDWIGGNYVNIRRTSKA fold2_MD_idx003856 test +phosphate O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MPIVVTQAHIDRVGIAADLLDASPVSLQVLGRPTAINTVVIKTYIAAVMELASKQGGSLAGVDIRPSVLLKDTAIFTKPKAKSADVESDVDVLDTGIYSVPGLARKPVTHRWPSEGIYSGVTALMGATGSGKSITLNEKLRPDVLIRWGEVAEAYDELDTAVHISTLDEMLIVCIGLGALGFNVAVDSVRPLLFRLKGAASAGGIVAVFYSLLTDISNLFTQYDCSVVMVVNPMVDAEKIEYVFGQVMASTVGAILCADGNVSRTMFRTNKGRIFNGAAPLAADTHMPSMDRPTSMKALDHTSIASVAPLERGSVDTDDRNSAPRRGANFSL fold2_WT_idx003862 test +nadp+ O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O MEVERVQDISSSSLLTEAIPLEFIRSEKEQPAITTFRGPTPAIPVVDLSDPDEESVRRAVVKASEEWGLFQVVNHGIPTELIRRLQDVGRKFFELPSSEKESVAKPEDSKDIEGYGTKLQKDPEGKKAWVDHLLHRIWPPSCVNYRFWPKNPPEYREVNEEYAVHVKKLSETLLGILSDGLGLKRDALKEGLGGEMAEYMMKINYYPPCPRPDLALGVPAHTDLSGITLLVPNEVPGLQVFKDDHWFDAEYIPSAVIVHIGDQILRLSNGRYKNVLHRTTVDKEKTRMSWPVFLEPPREKIVGPLPELTGDDNPPKFKPFAFKDYSYRKLNKLPLD fold2_MD_idx003864 test +nadp+ [Mg+2] MGKLFEEKTIKTEQIFSGRVVKLQVDDVELPNGQTSKREIVRHPGAVAVIAITNENKIVMVEQYRKPLEKSIVEIPAGKLEKGEDPRVTALRELEEETGYECEQMEWLISFATSPGFADEIIHLYVAKGLSKKENAAGLDEDEFVDLIELTLDEALQYIKEKRIYDSKTVIAVQYLQLQEALKHK fold2_WT_idx003864 test +l-aspartate 4-semialdehyde CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C MKEVIAVKEITRFKTRTEEFSPYAWCKRMLENDPVSYHEGTDTWNVFKYEDVKRVLSDYKHFSSVRKRTTISVGTDSEEGSVPEKIQITESDPPDHRKRRSLLAAAFTPRSLQNWEPRIQEIADELIGQMDGGTEIDIVASLASPLPIIVMADLMGVPSKDRLLFKKWVDTLFLPFDREKQEEVDKLKQVAAKEYYQYLYPIVVQKRLNPADDIISDLLKSEVDGEMFTDDEVVRTTMLILGVGVETTSHLLANSFYSLLYDDKEVYQELHENLDLVPQAVEEMLRFRFNLIKLDRTVKEDNDLLGVELKEGDSVVVWMSAANMDEEMFEDPFTLNIHRPNNKKHLTFGNGPHFCLGAPLARLEAKIALTAFLKKFKHIEAVPSFQLEENLTDSWTKQTLTSLPLKASRM fold2_MD_idx003868 test +nadh CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C MKEVIAVKEITRFKTRTEEFSPYAWCKRMLENDPVSYHEGTDTWNVFKYEDVKRVLSDYKHFSSVRKRTTISVGTDSEEGSVPEKIQITESDPPDHRKRRSLLAAAFTPRSLQNWEPRIQEIADELIGQMDGGTEIDIVASLASPLPIIVMADLIGVPSKDRLLLKKWVDTLFLPFDREKQEEVDKLKQVAAKEYYQYLYPIVVQKRLNPADDIISDLLKSEVDGEMFTDDEVVRTTMLILGAGVETTSHLLANSFYSLLYDDKEVYQELHENLDLVPQAVEEMLRFRFNLIKLDRTVKEDNDLLGVELKEGDSVVVWMSAANMDEEMFEDPFTLNIHRPNNKKHLTFGNGPHFCLGAPLARLEAKIALTAFLKKFKHIEAVPSFQLEENLTDSITGQTLTSLPLKASRM fold2_MD_idx003876 test +nad+ O=P(O)(O)OP(=O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO MIINNVKLVLENEVVSGSLEVQNGEIRAFAESQSRLPEAMDGEGGWLLPGLIELHTDNLDKFFTPRPKVDWPAHSAMSSHDALMVASGITTVLDAVAIGDVRDGGDRLENLEKMINAIEETQKRGVNRAEHRLHLRCELPHHTTLPLFEKLVQREPVTLVSLMDHSPGQRQFANREKYREYYQGKYSLTDAQMQQYEEEQLALAARWSQPNRESIAALCRARKIALASHDDATHAHVAESHQLGSVIAEFPTTFEAAEASRKHGMNVLMGAPNIVRGGSHSGNVAASELAQLGLLDILSSDYYPASLLDAAFRVADDQSNRFTLPQAVKLVTKNPAQALNLQDRGVIGEGKRADLVLAHRKDNHIHIDHVWRQGKRVF fold2_WT_idx003887 test +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKIVLVLYDCGKHAADEEKLYGCTENKLGIANWLKDQGHELITTSDKEGETSELDKHIPDADIIITTPFHPAYITKERLDKAKNLKLVVVAGVGSDHIDLDYINQTGKKISVLEVTGSNVVSVAEHVVMTMLVLVRNFVPAHEQIINHDWEVAAIAKDAYDIEGKTIATIGAGRIGYRVLERLLPFNPKELLYYDYQALPKEAEEKVGARRVENIEELVAQADIVTVNAPLHAGTKGLINKELLSKFKKGAWLVNTARGAICVAEDVAAALESGQLRGYGGDVWFPQPAPKDHPWRDMRNKYGAGNAMTPHYSGTTLDAQTRYAEGTKNILESFFTGKFDYRPQDIILLNGEYVTKAYGKHDKK fold2_MD_idx003903 test +nad+ O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MERDGDQAGHGPRHGSAGNGRELESPAAASLLAPMDLGEEPLEKAERARPAKDPNTYKVLSLVLSVCVLTTILGCIFGLKPSCAKEVKSCKGRCFERTFSNCRCDAACVSLGNCCLDFQETCVEPTHIWTCNKFRCGEKRLSRFVCSCADDCKTHNDCCINYSSVCQDKKSWVEETCESIDTPECPAEFESPPTLLFSLDGFRAEYLHTWGGLLPVISKLKNCGTYTKNMRPMYPTKTFPNHYSIVTGLYPESHGIIDNKMYDPKMNASFSLKSKEKFNPLWYKGQPIWVTANHQEVKSGTYFWPGSDVEIDGILPDIYKVYNGSVPFEERILAVLEWLQLPSHERPHFYTLYLEEPDSSGHSHGPVSSEVIKALQKVDRLVGMLMDGLKDLGLDKCLNLILISDHGMEQGSCKKYVYLNKYLGDVNNVKVVYGPAARLRPTDVPETYYSFNYEALAKNLSCREPNQHFRPYLKPFLPKRLHFAKSDRIEPLTFYLDPQWQLALNPSERKYCGSGFHGSDNLFSNMQALFIGYGPAFKHGAEVDSFENIEVYNLMCDLLGLIPAPNNGSHGSLNHLLKKPIYNPSHPKEEGFLSQCPIKSTSNDLGCTCDPWIVPIKDFEKQLNLTTEDVDDIYHMTVPYGRPRILLKQHHVCLLQQQQFLTGYSLDLLMPLWASYTFLRNDQFSRDDFSNCLYQDLRIPLSPVHKCSYYKSNSKLSYGFLTPPRLNRVSNHIYSEALLTSNIVPMYQSFQVIWHYLHDTLLQRYAHERNGINVVSGPVFDFDYDGRYDSLEILKQNSRVIRSQEILIPTHFFIVLTSCKQLSETPLECSALESSAYILPHRPDNIESCTHGKRESSWVEELLTLHRARVTDVELITGLSFYQDRQESVSELLRLKTHLPIFSQED fold2_WT_idx003906 test +d-glyceraldehyde 3-phosphate O=C[O-] MKIVLVLYDAGKHAADEEKLYGCTENKLGIANWLKDQGHELITTSDKEGETSELDKHIPDADIIITTPFHPAYITKERLDKAKNLKLVVVAGVGSDHIDLDYINRTGKKISVLEVTGSNVVSVAEHVVMTMLVLVRNFVPAHEQIINHDWEVAAIAKDAYDIEGKTIATIGAGRIGYRVLERLLPFEPKELLYYDYQALPKEAEEKVGARRVENIEELVAQADIVTVNAPLHAGTKGLINKELLSKFKKGAWLVNTARGAICVAEDVAAALESGQLRGYGGDVWFPQPAPKDHPWRDMRNKYGAGNAMTPHYSGTTLDAQTRYAEGTKNILESFFTGKFDYRPQDIILLNGEYVTKAYGKHDKK fold2_MD_idx003913 test +glycerate 1,3-bisphosphate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSKIVKRKEKKANDELTSLAEKIRAKALENQKKLIEAEKEGGSESDSEEDATAEKKKVLKSKSKSTVSTQNENTNEDESFESFSELNLVPELIQACKNLNYSKPTPIQSKAIPPALEGHDIIGLAQTGSGKTAAFAIPILNRLWHDQEPYYACILAPTRELAQQIKETFDSLGSLMGVRSTCIVGGMNMMDQARDLMRKPHIIIATPGRLMDHLENTKGFSLRKLKFLVMDEADRLLDMEFGPVLDRILKIIPTQERTTYLFSATMTSKIDKLQRASLTNPVKCAVSNKYQTVDTLVQTLMVVPGGLKNTYLIYLLNEFIGKTMIIFTRTKANAERLSGLCNLLEFSATALHGDLNQNQRMGALDLFKAGKRSILVATDVAARGLDIPSVDIVVNYDIPVDSKSYIHRVGRTARAGRSGKSISLVSQYDLELILRIEEVLGKKLPKESVDKNIILTLRDSVDKANGEVVMEMNRRNKEKIARGKGRRGRMMTRENMDMGER fold2_WT_idx003920 test +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MNANDNVVIVGTGLAGVEVAFGLRASGWEGNIRLVGDATVIPHHLPPLSKAYLAGKATAESLYLRTPDAYAAQNIQLLGGTQVTAINRDRQQVILSDGRALDYDRLVLATGGRPRPLPVASGAVGKANNFRYLRTLEDAECIRRQLIADNRLVVIGGGYIGLEVAATAIKANMHVTLLDTAARVLERVTAPPVSAFYEHLHREAGVDIRTGTQVCGFEMSTDQQKVTAVLCEDGTRLPADLVIAGIGLIPNCELASAAGLQVDNGIVINEHMQTSDPLIMAVGDCARFHSQLYDRWVRIESVPNALEQAEKIAAILCGKVPRDEAAPWFWSDQYEIGLKMVGLSEGYDRIIVRGSLAQPDFSVFYLQGDRVLAVDTVNRPVEFNQSKQIITDRLPVEPNLLGDESVPLKEIIAAAKAELSSA fold2_MD_idx003921 test +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MNANDNVVIVGTGLAGVEVAFGLRASGWEGNIRLVGDATVIPHHLPPLSKAYLAGKATAESLYLRTPDAYAAQNIQLLGGTQVTAINRDRQQVILSDGRALDYDRLVLATGGRPRPLPVASGAVGKANNFRYLRTLEDAECIRRQLIADNRLVVIGGGYIGLEVAATAIKANMHVTLLDTAARVLERVTAPPVSAFYEHLHREAGVDIRTGTQVCGFEMSTDQQKVTAVLCEDGTRLPADLVIAGIGLIPNCELASAAGLQVDNGIVINEHMQTSDPLIMAVGDCARFHSQLYDRWVRIESVPNALEQARKIAAILCGKVPRDEAAPWFWSDQYEIGLKMVGLSEGYDRIIVRGSLAQPDFSVFYLQGDRVLAVDTVNRPVEFNQSAQIITDRLPVEPNLLGDESVPLKEIIAAAKAELSSA fold2_MD_idx003923 test +nadph N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 MWEGLWIATAVIAALVVIAALTLGLVLYRRRRISLSPRPERGVVDRSGGYTASSGITFSQTPTTQPAERIDTSGLPAVGDDATVPRDAPKRTIADVHLPEFEPEPQAPEVPEADAIAPPEGRLERLRGRLARSQNALGRGLLGLIGGGDLDEDSWQDVEDTLLVADLGPAATASVVSQLRSRLASGNVRTEADARAVLRDVLINELQPGMDRSIRALPHAGHPSVLLVVGVNGTGKTTTVGKLARVLVADGRRVVLGAADTFRAAAADQLQTWAARVGAAVVRGPEGADPASVAFDAVDKGIAAGADVVLIDTAGRLHTKVGLMDELDKVKRVVTRRASVDEVLLVLDATIGQNGLAQARVFAEVVDISGAVLTKLDGTAKGGIVFRVQQELGVPVKLVGLGEGPDDLAPFEPAAFVDALLG fold2_WT_idx003924 test +butanal N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MADWVTGKVTKVQNWTDALFSLTVHAPVLPFTAGQFTKLGLEIDGERVQRAYSYVNSPDNPDLEFYLVTVPDGKLSPRLAALKPGDEVQVVSEAAGFFVLDEVPHCETLWMLATGTAIGPYLSILQLGKDLDRFKNLVLVHAARYAADLSYLPLMQELEKRYEGKLRIQTVVSAETAAGSLTGRIPALIESGELESTIGLPMNKETSHVMLCGNPQMVRDTQQLLKETRQMTKHLRRRPGHMTAEHYW fold2_MD_idx003930 test +nad+ ClCCCCl MSEIGTGFPFDPHYVEVLGERMHYVDVGPRDGTPVLFLHGNPTSSYLWRNIIPHVAPSHRCIAPDLIGMGKSDKPDLDYFFDDHVRYLDAFIEALGLEEVVLVIHDWGSALGFHWAKRNPERVKGIACMEFIRPIPTWDEWPEFARETFQAFRTADVGRELIIDQNAFIEGALPKCVVRPLTEVEMDHYREPFLKPVDREPLWRFPNELPIAGEPANIVALVEAYMNWLHQSPVPKLLFWGTPGVLIPPAEAARLAESLPNCKTVDIGPGLHYLQEDNPDLIGSEIARWLPAL fold2_WT_idx003932 test +alpha-ketovaline CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccc(Cl)cc1 MYEAIGHRVEDGVAEITIKLPRHRNALSVKAMQEVTDALNRAEEDDSVGAVMITGAEDAFCAGFYLREIPLDKGVAGVRDHFRIGALWWHQMIHKIIRVKRPVLAAINGVAAGGGLGISLASDMAICADSAKFVCAWHTIGIGNDTATSYSLARIVGMRRAMELMLTNRTLYPEEAKDWGLVSRVYPKDDFREVAWKVARELAAAPTHLQVMAKERFHAGWMQPVEECTEFEIQNVIASVTHPHFMPCLTEFLDGHRADRPQVELPAGV fold2_WT_idx003937 test +glutaral N[C@@H](CC(=O)O)C(=O)O MSSDSDRQCPVDGDIDQQEMIPSKKNAVLVDGVVLNGPTTDAKAGEKFVEEACRLIMEEVVLKATDVNEKVCEWRPPEQLKQLLDLEMRDSGEPPHKLLELCRDVIHYSVKTNHPRFFNQLYAGLDYYSLVARFMTEALNPSVYTYEVSPVFLLVEEAVLKKMIEFIGWKEGDGIFNPGGSVSNMYAMNLARYKYCPDIKEKGLSGSPRLILFTSAECHYSMKKAASFLGIGTENVCFVETDGRGKMIPEELEKQVWQARKEGAAPFLVCATSGTTVLGAFDPLDEIADICERHSLWLHVDASWGGSALMSRKHRKLLHGIHRADSVAWNPHKMLMAGIQCCALLVKDKSDLLKKCYSAKASYLFQQDKFYDVSYDTGDKSIQCSRRPDAFKFWMTWKALGTLGLEERVNRALALSRYLVDEIKKREGFKLLMEPEYANICFWYIPPSLREMEEGPEFWAKLNLVAPAIKERMMKKGSLMLGYQPHRGKVNFFRQVVISPQVSREDMDFLLDEIDLLGKDM fold2_WT_idx003943 test +2,5-dioxopentanoate CC=O MTKKIKCALIGPGNIGTDLLAKLQRSPVLEPIWMVGIDPESDGLKRAREMGIKTTADGVDGLIPHMQADGVQIVFDATSAYVHADNSRKVNALGALMIDLTPAAIGPFCVPTVNLKEHVGKGEMNVNMVTCGGQATIPMVAAVSRVQPVAYGEIVATVSSKSAGPGTRKNFDEFTRTTAGAVEKVGGAKKGKAIIILNPAEPPLIMRDTVHCLLESEPDQAKITESIHAMIKEVQKYVPGYKLVNGPVFDGLRVSVYLEVEGLGDYLPKYAGNLDIMTAAAARTAEMFAEEILAGQLTLQPVHA fold2_MD_idx003945 test +acetaldehyde NCCCC[C@H](N)C(=O)O MSIKVEDYFAPETFQRMKAFADKQETPFVVIDKQTIADAYDQLTDCFPFARIYYAVKANPATEITELLRDKGSNFDIASIYELDKVMKTGVGPERISYGNTIKKSKDIRYFYEKGVRLFATDSEADLRNIAKAAPGAKVYVRILTEGSTTADWPLSRKFGCQTDMAMDLLILARQLGLEPYGISFHVGSQQRDISVWDAAIAKVKVIFERLKEEDGIVLKMINMGGGFPANYITKTNDLETYAEEIIRFLKEDFGDDLPEIILEPGRSLIANAGILVSEVVLVARKSRTAVERWVYADVGKFSGLIETMDESIKFPIWTEKQGEMEEVVIAGPTCDSADIMYEHYKYGLPLNLASGDRLYWLSTGAYTTSYSAVEFNGFPPLKAFYL fold2_WT_idx003964 test +acetaldehyde N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MTIRVGINGFGRIGRNFFRAVLERSDDLEVVAVNDTTDNKTLSTLLKFDSIMGRLGQEVEYDDDSITVGGKRIAVYAERDPKNLDWAAHNVDIVIESTGFFTDANAAKAHIEAGAKKVIISAPASNEDATFVYGVNHESYDPENHNVISGASCTTNCLAPMAKVLNDKFGIENGLMTTVHAYTGDQRLHDAPHRDLRRARAAAVNIVPTSTGAAKAVALVLPELKGKLDGYALRVPVITGSATDLTFNTKSEVTVESINAAIKEAAVGEFGETLAYSEEPLVSTDIVHDSHGSIFDAGLTKVSGNTVKVVSWYDNEWGYTCQLLRLTELVASKL fold2_MD_idx003966 test +propanal N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MTIRVGINGFGRIGRNFFRAVLERSDDLEVVAVNGTKDNKTLSTLLKFDSIMGRLGQEVEYDDDSITVGGKRIAVYAERDPKNLDWAAHNVDIVIESTGFFTDANAAKAHIEAGAKKVIISAPASNEDATFVYGVNHESYDPENHNVISGASCTTNCLAPMAKVLNDKFGIENGLMTTVHAYTGDQRLHDASHRDLRRARAAAVNIVPTSTGAAKAVALVLPELKGKLDGYALRVPVITGSATDLTFNTKSEVTVESINAAIKEAAVGEFGETLAYSEEPLVSTDIVHDSHGSIFDAGLTKVSGNTVKVVSWYDNEWGYTCQLLRLTELVASKL fold2_MD_idx003968 test +propanal N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MTIRVGINGFGRIGRNFFRAVLERSDDLEVVAVNGTTDNKTLSTLLKFDSIMGRLGQEVEYDDDSITVGGKRIAVYAERDPKNLDWAAHNVDIVIESTGFFTDANAAKAHIEAGAKKVIISAPASNEDATFVYGVNHESYDPENHNVISGASCTTNCLAPMAKVLNDKFGIENGLMTTVHAYTGDQRLHDASHRDLRRARAAAVNIVPTSTGAAKAVALVLPELKGKLDGYALRVPVITGSATDLTFNTKSEVTVESINAAIKEAAVGEFGETLAYSEEPLVSTDIVHDSHGSIFDAGLTKVSGNTVKVVSWYDNEWGYTCQLLRLTELVASKL fold2_MD_idx003971 test +propanal N[C@@H](Cc1ccccc1)C(=O)O MSENLQLSAEEMRQLGYQAVDLIIDHMNHLKSKPVSETIDSDILRNKLTESIPENGSDPKELLHFLNRNVFNQITHVDHPHFLAFVPGPNNYVGVVADFLASGFNVFPTAWIAGAGAEQIELTTINWLKSMLGFPDSAEGLFVSGGSMANLTALTVARQAKLNNDIENAVVYFSDQTHFSVDRALKVLGFKHHQICRIETDEHLRISVSALKKQIKEDRTKGKKPFCVIANAGTTNCGAVDSLNELADLCNDEDVWLHADGSYGAPAILSEKGSAMLQGIHRADSLTLDPHKWLFQPYDVGCVLIRNSQYLSKTFRMMPEYIKDSETNVEGEINFGECGIELSRRFRALKVWLSFKVFGVAAFRQAIDHGIMLAEQVEAFLGKAKDWEVVTPAQLGIVTFRYIPSELASTDTINEINKKLVKEITHRGFAMLSTTELKEKVVIRLCSINPRTTTEEMLQIMMKIKALAEEVSISYPCVAE fold2_WT_idx003981 test +nad+ N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O MNASEFRRRGKEMVDYMANYMEGIEGRQVYPDVEPGYLRPLIPAAAPQEPDTFEDIINDVEKIIMPGVTHWHSPYFFAYFPTASSYPAMLADMLCGAIGCIGFSWAASPACTELETVMMDWLGKMLELPKAFLNEKAGEGGGVIQGSASEATLVALLAARTKVIHRLQAASPELTQAAIMEKLVAYSSDQAHSSVERAGLIGGVKLKAIPSDGNFAMRASALQEALERDKAAGLIPFFMVATLGTTTCCSFDNLLEVGPICNKEDIWLHVDAAYAGSAFICPEFRHLLNGVEFADSFNFNPHKWLLVNFDCSAMWVKKRTDLTGAFRLDPTYLKHSHQDSGLITDYRHWQIPLGRRFRSLKMWFVFRMYGVKGLQAYIRKHVQLSHEFESLVRQDPRFEICVEVILGLVCFRLKGSNKVNEALLQRINSAKKIHLVPCHLRDKFVLRFAICSRTVESAHVQRAWEHIKELAADVLRAERE fold2_WT_idx003983 test +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MTMMTATQALSVNPATGQTLAAMPWANAQEIEHALSLAASGFKKWKMTSVAQRAQTLRDIGQALRAHAEEMAQCITREMGKPIKQARAEVTKSAALCDWYAEHGPAMLNPEPTLVENQQAVIEYRPLGVILAIMPWNFPLWQVLRGAVPILLAGNSYLLEHAPNVTGCAQMIARILAEAGTPAGVYGWVNANNEGVSQMINDPRIAAVTVTGSVRAGAAIGAQAGAALKKCVLELGGSDPFIVLNDADLELAVKAAVAGRYQNTGQVCAAAKRFIVEEGIAQAFTDRFVAAAAALKMGDPLVEENDLGPMARFDLRDELHQQVQASVAEGARLLLGGEKIAGEGNYYAATVLADVTPDMTAFRQELFGPVAAITVAKDAAHALALANDSEFGLSATIFTADDTLAAEMAARLECGGVFINGYSASDARVAFGGVKKSGFGRELSHFGLHEFCNVQTVWKNRV fold2_MD_idx003985 test +nad+ O=C=O MFWLRGGAQSCRGGETEDRMQRGMWGVGLARRRLSTSLSALPAAARDFVEEAVRLCRPREVLLCDGSEEEGKELLRGLQDDGVLHPLPKYDNCWLARTDPRDVARVESKTVLVTPEQSDAVPPPPPSGGPPQLGNWMSPNAFQAAVQERFPGCMAGRPLYVIPFSMGPPTSPLAKLGVQVTDSPYVVLSMRIMTRVGPAVLQRLDDDFVRCLHSVGRPLPLTEPLVSSWPCDRSPVLVAHIPSERRIVSFGSGYGGNSLLGKKCFALRIASRMAQQQGWLAEHMLILGVTSPSGEKRYMAAAFPSACGKTNLAMMTPSLPGWRIHCVGDDIAWMKFDDEGRLRAINPERGFFGVAPGTSSRTNPNAMATIARNTIFTNVGLRSDGGVYWDGLDEPTEPGVTYTSWLGKPWKHGDPEPCAHPNSRFCAPADQCPIMDPRWDDPEGVPIDAIIFGGRRPRGVPLVVEAFGWRHGVFMGSAMRSEATAAAEHKGGRLMHDPFAMRPFFGYNAGRYLEHWLSTGLRSNARLPRLFHVNWFLRDNEGRFVWPGFGHNARVLAWIFGRIQGRDTARPTPIGWVPKEGDLDLGGLPGVDYSQLFPMEKGFWEEECRQLREYYGENFGADLPRDVMAELEGLEERVRKM fold2_WT_idx003986 test +nad+ O=C(COP(=O)(O)O)[C@H](O)[C@H](O)COP(=O)(O)O MPKTQSAAGYKAGVKDYKLTYYTPDYTPKDTDLLAAFRFSPQPGVPADEAGAAIAAESSTGTWTTVWTDLLTDMDRYKGKCYHIEPVQGEENSYFAFIAYPLDLFEEGSVTNILTSIVGNVFGFKAIRSLRLEDIRFPVALVKTFQGPPHGIQVERDLLNKYGRPMLGCTIKPKLGLSAKNYGRAVYECLRGGLDFTKDDENINSQPFQRWRDRFLFVADAIHKSQAETGEIKGHYLNVTAPTCEEMMKRAEFAKELGMPIIMHDFLTAGFTANTTLAKWCRDNGVLLHIHRAMHAVIDRQRNHGIHFRVLAKCLRLSGGDHLHSGTVVGKLEGDKASTLGFVDLMREDHIEADRSRGVFFTQDWASMPGVLPVASGGIHVWHMPALVEIFGDDSVLQFGGGTLGHPWGNAPGATANRVALEACVQARNEGRDLYREGGDILREAGKWSPELAAALDLWKEIKFEFETMDKL fold2_WT_idx003992 test +nad+ O=CCCO MANVTYTDTQLLIDGEWVDAASGKTIDVVNPATGKPIGRVAHAGIADLDRALAAAQSGFEAWRKVPAHERAATMRKAAALVRERADAIAQLMTQEQGKPLTEARVEVLSAADIIEWFADEGRRVYGRIVPPRNLGAQQTVVKEPVGPVAAFTPWNFPVNQVVRKLSAALATGCSFLVKAPEETPASPAALLRAFVDAGVPAGVIGLVYGDPAEISSYLIPHPVIRKVTFTGSTPVGKQLASLAGLHMKRATMELGGHAPVIVAEDADVALAVKAAGGAKFRNAGQVCISPTRFLVHNSIRDEFTRALVKHAEGLKVGNGLEEGTTLGALANPRRLTAMASVIDNARKVGASIETGGERIGSEGNFFAPTVIANVPLDADVFNNEPFGPVAAIRGFDKLEEAIAEANRLPFGLAGYAFTRSFANVHLLTQRLEVGMLWINQPPTTWPEMPFGGVKDSGYGSEGGPEALEPYLVTKSVTVMAV fold2_MD_idx003998 test +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MANVTYTDTQLLIDGEWVDAASGKTIDVVNPATGKPIGRVAHAGIADLDRALAAAQSGFEAWRKVPAHERAATMRKAAALVRERADAIAQLMTQEQGKPLTEARVEVLSAADIIEWFADEGRRVYGRIVPPRNLGAQQTVVKEPVGPVAAFTPWNFPVNQVVRKLSAALATGCSFLVKAPEETPASPAALLRAFVDAGVPAGVIGLVYGDPAEISSYLIPHPVIRKVTFTGSTPVGKQLASLAGLHMKRATMELGGHAPVIVAEDADVALAVAAAGGAKFRNAGQVCISPTRFLVHNSIRDEFTRALVKHAEGLKVGNGLEEGTTLGALANPRQLTRMASVIDNARKVGASIETGGERIGSEGNFFAPTVIANVPLDADVFNNEPFGPVAAIRGFDKLEEAIAEANRLPFGLAGYAFTRSFANVHLLTQRLEVGMLWINQPPEAWPEMPFGGVKDSGYGSEGGPEALEPYLVTKSVTVMAV fold2_MD_idx004003 test +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MANVTYTDTQLLIDGEWVDAASGKTIDVVNPATGKPIGRVAHAGIADLDRALAAAQSGFEAWRKVPAHERAATMRKAAALVRERADAIAQLMTQEQGKPLTEARVEVLSSADIIEWFADEGRRVYGRIVPPRNLGAQQTVVKEPVGPVAAFTPWNFPVNQVVRKLSAALATGCSFLVKAPEETPASPAALLRAFVDAGVPAGVIGLVYGDPAEISSYLIPHPVIRKVTFTGSTPVGKQLASLAGLHMKRATMELGGHAPVIVAEDADVALAVAAAGGAKFRNAGQVCISPTRFLVHNSIRDEFTRALVKHAEGLKVGNGLEEGTTLGALANPRQLTRMASVIDNARKVGASIETGGERIGSEGNFFAPTVIANVPLDADVFNNEPFGPVAAIRGFDKLEEAIAEANRLPFGLAGYAFTRSFANVHLLTQRLEVGMLWINQPPTTWPEMPFGGVKDSGYGSEGGPEALEPYLVTKSVTVMAV fold2_MD_idx004006 test +acetaldehyde O=Cc1ccccc1 MNYLSPAKIDSLFSAQKAYFATRATADVGFRKQSLERLKEAVINNKEALYSALAEDLGKPKDVVDLAEIGAVLHEIDFALAHLDEWVAPVSVPSPDIIAPSECYVVQEPYGVTYIIGPFNYPVNLTLTPLIGAIIGGNTCIIKPSETTPETSAVIEKIIAEAFAPEYVAVIQGGRDENSHLLSLPFDFIFFTGSPNVGKVVMQAAAKHLTPVVLDLGGKCPLIVLPDADLDQTVNQLMFGKFINSGQTCIAPDYLYVHYSVKDALLERLVERVKTELPEINSTGKLVTERQVQRLVSLLEATQGQVLVGSQADVSKRALSATVVDGVEWNDPLMSEELFGPILPVLEFDSVRTAIDQVNKHHPKPLAVYVFGKDMDVAKGIINQIQSGDAQVNGVMLHAFSPYLPFGGIGASGMGEYHGHFSYLTFTHKKSVRIVP fold2_MD_idx004008 test +nadh O=Cc1ccccc1 MNYLSPAKIDSLFSAQKAYFATRATADVGFRKQSLERLKEAVINNKEALYSALAEDLGKPKDVVDLAEIGAVLHEIDFALAHLDEWVAPVSVPSPDIIAPSECYVVQEPYGVTYIIGPFNYPVNLTLTPLIGAIIGGNTCIIKPSETTPETSAVIEKIIAEAFAPEYVAVIQGGRDENSHLLSLPFDFIFFTGSPNVGKVVMQAAAKHLTPVVLELGGKCPLIVLPDADLDQTVNQLMFGKFINSGQTCIAPDYLYVHYSVKDALLERLVERVKTELPEINSTGKLVTERQVQRLVSLLEATQGQVLVGSQADVSKRALSATVVDGVEWNDPLMSELLFGPILPVLEFDSVRTAIDQVNKHHPKPLAVYVFGKDMDVAKGIINQIQSGDAQVNGVMLHAFSPYLPFGGIGASGMGEYHGHFSYLTFTHKKSVRIVP fold2_MD_idx004009 test +acetaldehyde [Mg+2] MSLNDDATFWRNARQHLVRYGGTFEPMIIERAKGSFVYDADGRAILDFTSGQMSAVLGHCHPEIVSVIGEYAGKLDHLFSGMLSRPVVDLATRLANITPPGLDRALLLSTGAESNEAAIRMAKLVTGKYEIVGFAQSWHGMTGAAASATYSAGRKGVGPAAVGSFAIPAPFTYRPRFERNGAYDYLAELDYAFDLIDRQSSGNLAAFIAEPILSSGGIIELPDGYMAALKRKCEARGMLLILDEAQTGVGRTGTMFACQRDGVTPDILTLSKTLGAGLPLAAIVTSAAIEERAHELGYLFYTTHVSDPLPAAVGLRVLDVVQRDGLVARANVMGDRLRRGLLDLMERFDCIGDVRGRGLLLGVEIVKDRRTKEPADGLGAKITRECMNLGLSMNIVQLPGMGGVFRIAPPLTVSEDEIDLGLSLLGQAIERAL fold2_WT_idx004010 test +heptanal N#CC(O)c1ccccc1 MEKSMVFHVLLVLQLCVHLQSEVQSLATPSEHDFSYSKSVVNATDLPQEEVYDYIVVGGGTAGCPLAATLSLNYSVLVLERGSFPTSYPNVLTQDGFIYNLQQEDDGETPVQRVMSEDGIPTVRGRILGGTSIINAGVYARASISFFSQSGVEWDMDLVNATYEWIEDTIVYKPNAFAWQTVTQQAFLEAGVLPDNGFSLDHVLGTRITGSTFDNNGTRHAADELLNKGDLDNLRVAVHANVEKILISSTFESNLSARGVIFKDSNGTSHRAYVRNQGEVILSAGTMGTPQLLLLSGVGPESYLSSLGIPVVIDHPYVGHFLYDNPRNFINILPPNPVEGSIVTALGIRNNFWQCSISGGPLTVPPYSFFPSQSYPLPNSTFVHIPNKVPGPLSHGFLTLNSSNDVTVGPNVIFNYYSNATDLAHCVSGMKQFGDLLRTDAFEPYKTQDLPGVEGFTFLGVPFPNNQTYDALETFCNDSLASYWHYHGGCIVGKVVDGGLRVRGIDALRVVDSSTFPVTPASHPTGFYLMLGRYMGLQILQERSPWAGISSA fold2_WT_idx004024 test +p-nitrophenyl acetate N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAAKKVFGSAEASNLVTELRRSFDDGVTRGYEWRVTQLKKLMIICDNHEPEIVAALRDDLGKPELESSVYEVSLLRNSIKLALKQLKNWMAPEKAKTSLTTFPASAEIVSEPLGVVLVISAWNYPFLLSIDPVIGAISAGNAVVLKPSDLAPASSALLTKLLEQYLDPSAVRVVEGAVTETSALLEQKWDKIFYTGSSKVGRVIMAAAAKHLTPVVLELGGKSPVVVDSDTDLKVTVRRIIVGKWGCNNGQACVSPDYILTTKEYAPKLIDAMKLELEKFYGKNPIESKDMSRIVNSNHFDRLSKLLDEKEVSDKIVYGGEKDRENLKIAPTILLDVPLDSLIMSEEIFGPLLPILTLNNLEESFDVIRSRPKPLAAYLFTHNKKLKERFAATVSAGGIVVNDIAVHLALHTLPFGGVGESGMGAYHGKFSFDAFSHKKAVLYRSLFGDSAVRYPPYSRGKLRLLKALVDSNIFDLFKVLLGLA fold2_MD_idx004027 test +nadp+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAAKKVFGSAEASNLVTELRRSFDDGVTRGYEWRVTQLKKLMIICDNHEPEIVAALRDDLGKPELESSVYEVSLLRNSIKLALKQLKNWMAPEKAKTSLTTFPASAEIVSEPLGVVLVISAWNYPFLLSIDPVIGAISAGNAVVLKPSTLAPASSALLTKLLEQYLDPSAVRVVEGAVTETSALLEQKWDKIFYTGSSKGGRVIMAAAAKHLTPVVLELGGKSPVVVDSDTDLKVTVRRIIVGKWGCNNGQACVSPDYILTTKEYAPKLIDAMKLELEKFYGKNPIESKDMSRIVNSNHFDRLSKLLDEKEVSDKIVYGGEKDRENLKIAPTILLDVPLDSLIMSEEIFGPLLPILTLNNLEESFDVIRSRPKPLAAYLFTHNKKLKERFAATVSAGGIVVNDIAVHLALHTLPFGGVGESGMGAYHGKFSFDAFSHKKAVLYRSLFGDSAVRYPPYSRGKLRLLKALVDSNIFDLFKVLLGLA fold2_MD_idx004033 test +acetaldehyde N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MATTNGAVENGQPDGKPPALPRPIRNLEVKFTKIFINNDWHESKSGRKFATYNPSTLEKICEVEEGDKPDVDKAVEAAQAAFQRGSPWRRLDALSRGQLLHQLADLVERDRAILATLETMDTGKPFLHAFFVDLEGCIKTFRYFAGWADKIQGRTIPTDDNVVCFTRHEPIGVCGAITPWNFPLLMLAWKLAPALCCGNTVVLKPAEQTPLTALYLASLIKEVGFPPGVVNIVPGFGPTVGAAISSHPQINKIAFTGSTEVGKLVREAASRSNLKRVTLELGGKNPCIVCADADLDLAVECAHQGVFFNQGQCCTAASRVFVEEQVYGEFVRRSVEFAKKRPVGDPFDAKTEQGPQIDQKQFDKILELIESGKKEGAKLECGGSAMEDRGLFIKPTVFSDVTDNMRIAKEEIFGPVQPILKFKNLEEVIKRANSTDYGLTAAVFTKNLDKALKLAAALESGTVWINCYNALYAQAPFGGFKMSGNGRELGEYALAEYTEVKTVTIKLEEKNP fold2_MD_idx004036 test +nad+ O=C([O-])C(=O)C[C@@H](O)[C@H](O)CO MPEIITPIITPFTKDNRIDKEKLKIHAENLIRKGIDKLFVNGTTGLGPSLSPEEKLENLKAVYDVTNKIIFQVGGLNLDDAIRLAKLSKDFDIVGIASYAPYYYPRMSEKHLVKYFKTLCEVSPHPVYLYNYPTATGKDIDAKVAKEIGCFTGVKDTIENIIHTLDYKRLNPNMLVYSGSDMLIATVASTGLDGNVAAGSNYLPEVTVTIKKLAMERKIDEALKLQFLHDEVIEASRIFGSLSSNYVLTKYFQGYDLGYPRPPIFPLDDEEERQLIKKVEGIRAKLVELKILKE fold2_WT_idx004060 test +coenzyme a N=C(O)CC[C@H](N)C(=O)O MNREEFLRLAAVGYNRIPLACETLADFDTPLSIYLKLADQPNSYLLESVQGGEKWGRYSMIGLPSRTVMRVHGYHVSILHDGVEVESHDVEDPLAFVESFKDRYKVADIPGLPRFNGGLVGYFGYDCVRYVEKRLGVSPNPDPLGVPDILLMVSDAVVVFDNLAGKMHAIVLVDPAEEQAFEQGQARLQGLLETLRQPITPRRGLDLSGPQAAEPEFRSSYTREDYENAVGRIKEYILAGDCMQVVPSQRMSIDFKAAPIDLYRALRCFNPTPYMYFFNFGDFHVVGSSPEVLVRVEDNLVTVRPIAGTRPRGATEEADRALEDDLLSDDKEIAEHLMLIDLGRNDVGRVSSTGSVRLTEKMVIERYSNVMHIVSNVAGQLREGLTAMDALRAILPAGTLSGAPKIRAMEIIDELEPVKRGVYGGAVGYFAWNGNMDTAIAIRTAVINDGELHVQAGGGIVADSVPALEWEETINKRRAMFRAVALAEQTSAK fold2_WT_idx004070 test +propanal C[N+](C)(C)CC=O MAFPIPARQLFIDGEWREPIKKNRIPVINPSTEEIIGDIPAATAEDVEVAVVAARRAFRRNNWSATSGAHRATYLRAIAAKITEKKDHFVKLETIDSGKPFDEAVLDIDDVASCFEYFAGQAEALDGKQKAPVTLPMERFKSHVLRQPLGVVGLISPWNYPLLMATWKIAPALAAGCTAVLKPSELASVTCLEFGEVCNEVGLPPGVLNILTGLGPDAGAPLVSHPDVDKIAFTGSSATGSKVMASAAQLVKPVTLELGGKSPIVVFEDVDIDKVVEWTIFGCFWTNGQICSATSRLLVHESIAAEFVDKLVKWTKNIKISDPFEEGCRLGPVISKGQYDKIMKFISTAKSEGATILYGGSRPEHLKKGYYIEPTIVTDISTSMQIWKEEVFGPVLCVKTFSSEDEAIALANDTEYGLAAAVFSNDLERCERITKALEVGIVWVNCSQPCFVQAPWGGIKRSGFGRELGEWGIQNYLNIKQVTQDISDEPWGWYKSP fold2_MD_idx004071 test +o2 CC(O)CC(=O)C(=O)[O-] MSWDLSTAKPPVVVDTTLRDGSHAHRHQYTVEEARAIAQALDEAGVYAIEVSHGDGLGGSSLQYGFSRTDEMELIRAVRETVRRAKVAALLLPGIGTRKELKEAVEAGIQMVRIATQCTEADISEQHFGMAKEMGLEAVGFLMMSHMRPPEFLAEQARLMEGYGADVVYIVDSAGAMLPEDAYARVKALKEALSRAKVGFHAHNNLGLAIGNTLAALAAGADWVDATLRGYGAGAGNAPLEVLAAVLDKAGLNPGLDVFKLLDAAEYVMGPILHFQPYPDRDSVAIGYAGVYSTFLLHAKRIGKELGVDPLAILLELGRRQAVAGQEDWILRVALELKEKEAGALAD fold2_WT_idx004086 test +butanal N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKQYQMYVGGEWIDASNGQTEPVVSPINEEVLAYIQDADASDAERVLAVATTAQKEWAKQPARQRAEVLRKFAQLIRDNKQYLAELLVKEQGKLLKVALGEVEATSTFIEYACDWARQMDGDIVKSDNANEQIMIHKIPRGVVVAITAWNFPLALAGRKIGPALVAGNSIVVKPTAETPLATLELGYLAEQAGIPAGVLNIVTGGGRTLGNELVGHRMTNMVSMTGSTPAGQSIIRASANNMAHVQLELGGKAPFIVMEDADLEQAAAAALHSRFDNCGQVCTCNERMYVHGAVYDEFMRIFMGKVEAIKVGDPMDPASDMGPKVNANELAHMEELVAEAVDEGATVLFGGKKLEGPEFEKGFWFEPTVLTNVTQDMTIVHEESFGPILPVIKFDSFDEVIEYANDSDYGLAAMICTQNMHYINRLLTELESGEIYVNRGHGEQHQGFHNGYKLSGTGGEDGKYGFEQYLEKKTFYINYN fold2_MD_idx004100 test +butanal O=C=O MSTINGCLTSISPSRTQLKNTSTLRPTFIANSRVNPSSSVPPSLIRNQPVFAAPAPIITPTLKEDMAYEEAIAALKKLLSEKGELENEAASKVAQITSELADGGTPSASYPVQRIKEGFIKFKKEKYEKNPALYGELSKGQAPKFMVFACSDSRVCPSHVLDFQPGEAFMVRNIANMVPVFDKDKYAGVGAAIEYAVLHLKVENIVVIGHSACGGIKGLMSFPDAGPTTTDFIEDWVKICLPAKHKVLAEHGNATFAEQCTHCEKEAVNVSLGNLLTYPFVRDGLVKKTLALQGGYYDFVNGSFELWGLEYGLSPSQSV fold2_WT_idx004101 test +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MLPKLVITHRVHDEILQLLAPHCELMTNQTDSTLTREEILRRCRDAQAMMAFMPDRVDADFLQACPELRVVGCALKGFDNFDVDACTARGVWLTFVPDLLTVPTAELAIGLAVGLGRHLRAADAFVRSGEFQGWQPQFYGTGLDNATVGILGMGAIGLAMADRLQGWGATLQYHAAKALDTQTEQRLGLRQVACSELFASSDFILLALPLNADTQHLVNAELLALVRPGALLVNPCRGSVVDEAAVLAALERGQLGGYAADVFEMEDWARADRPRLIDPALLAHPNTLFTPHIGSAVRAVRLEIERCAAQNIIQVLAGARPINAANRLPKAEPAAC fold2_MD_idx004106 test +nad+ O=C1c2ccc(O)cc2OC(O)C1c1ccc(O)cc1 MAKEIVKELLPLIRVYKDGSVERLLSSENVAASPEDPQTGVSSKDIVIADNPYVSARIFLPKSHHTNNKLPIFLYFHGGAFCVESAFSFFVHRYLNILASEANIIAISVDFRLLPHHPIPAAYEDGWTTLKWIASHANNTNTTNPEPWLLNHADFTKVYVGGETSGANIAHNLLLRAGNESLPGDLKILGGLLCCPFFWGSKPIGSEAVEGHEQSLAMKVWNFACPDAPGGIDNPWINPCVPGAPSLATLACSKLLVTITGKDEFRDRDILYHHTVEQSGWQGELQLFDAGDEEHAFQLFKPETHLAKAMIKRLASFLV fold2_WT_idx004107 test +phosphonate O=C1c2ccc(O)cc2OC(O)C1c1ccc(O)cc1 MASSTSTTTSKEIDRELPPLLRVYKDGTVERFLGSSFVPPSPEDPETGVSTKDIVISENPTISARVYLPKLNNTTEKLPILVYYHGGAFCLESAFSFLHQRYLNIVASKANVLVVSIEYRLAPEHPLPAAYEDGWYALKWVTSHSTNNNKPTNADPWLIKHGDFNRFYIGGDTSGANIAHNAALRVGAEALPGGLRIAGVLSAFPLFWGSKPVLSEPVEGHEKSSPMQVWNFVYPDAPGGIDNPLINPLAPGAPNLATLGCPKMLVFVAGKDDLRDRGIWYYEAVKESGWKGDVELAQYEGEEHCFQIYHPETENSKDLIGRIASFLV fold2_WT_idx004108 test +reduced glutathione N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MLPKLVITHRVHEEILQLLAPHCELITNQTDSTLTREEILRRCRDAQAMMAFMPDRVDADFLQACPELRVVGCALKGFDNFDVDACTARGVWLTFVPDLLTVPTAELAIGLAVGLGRHLRAADAFVRSGEFQGWQPQFYGTGLDNATVGILGMGAIGLAMADRLQGWGATLQYHAAKALDTQTEQRLGLRQVACSELFASSDFILLALPLNADTQHLVNAELLALVRPGALLVNPCRGSVVDEAAVLAALERGQLGGYAADVFEMEDWARADRPRLIDPALLAHPNTLFTPHIGSAVRAVRLEIERCAAQNIIQVLAGARPINAANRLPKANPAAD fold2_MD_idx004112 test +reduced glutathione [Mn+2] MAVSKVYARSVYDSRGNPTVEVELTTEKGVFRSIVPSGASTGVHEALEMRDGDKSKWMGKGVLHAVKNVNDVIAPAFVKANIDVKDQKAVDDFLISLDGTANKSKLGANAILGVSLAASRAAAAEKNVPLYKHLADLSKSKTSPYVLPVPFLNVLNGGSHAGGALALQEFMIAPTGAKTFAEALRIGSEVYHNLKSLTKKRYGASAGNVGDEGGVAPNIQTAEEALDLIVDAIKAAGHDGKIKIGLDCASSEFFKDGKYDLDFKNPNSDKSKWLTGPQLADLYHSLMKRYPIVSIEDPFAEDDWEAWSHFFKTAGIQIVADDLTVTNPKRIATAIEKKAADALLLKVNQIGTLSESIKAAQDSFAAGWGVMVSHRSGETEDTFIADLVVGLRTGQIKTGAPARSERLAKLNQLLRIEEELGDNAVFAGENFHHGDKL fold2_WT_idx004116 test +thymine C=C(OP(=O)(O)O)C(=O)O MSIQKVHAREILDSRGNPTIEVEITTGKGMFRSCVPSGASTGVHEAVELRDGDKKRYGGKGVLKAVENVNTIIGPALLGKNVLNQAELDEMMIKLDGTNNKGKLGANAILGCSMSICRAAAAEKGLPLYKYLAELTGHKEMTMPVPCFNVINGGAHAGNALAMQEFMICPTGATNFHEALRMAAETYQCLKVVIKAKYGQDATNVGDEGGFAPNVSGAREALDLLVEAIAKAGYTGKIEIAMDCAASEFYNEETKKYDLGKKIPADKKDPSLVKDVDGLIAEYVDYGKHYPIASIEDPFAEDDWAAWNKFTVEHGNFQIVGDDLLVTNPARVQMAMDKNACNSVLIKVNQIGTLTETFKTIKMAQEKGWGVMASHRSGETEDTFIADLVVGLNCKQIKTGAPCRSERLCKYNQLMRIEEELGNIPYAGKNWRNSTA fold2_WT_idx004121 test +trans-oct-2-enoyl-coa O=C(O)[C@@H](CO)OP(=O)(O)O MAVSKVYARSVYDSRGNPTVEVELTTEKGVFRSIVPSGASTGVHEALEMRDEDKSKWMGKGVMNAVNNVNNVIAAAFVKANLDVKDQKAVDDFLLSLDGTANKSKLGANAILGVSMAAARAAAAEKNVPLYQHLADLSKSKTSPYVLPVPFLNVLNGGSHAGGALALQEFMIAPTGAKTFAEAMRIGSEVYHNLKSLTKKRYGASAGNVGDEGGVAPNIQTAEEALDLIVDAIKAAGHDGKVKIGLDCASSEFFKDGKYDLDFKNPESDKSKWLTGVELADMYHSLMKRYPIVSIEDPFAEDDWEAWSHFFKTAGIQIVADDLTVTNPARIATAIEKKAADALLLKVNQIGTLSESIKAAQDSFAANWGVMVSHRSGETEDTFIADLVVGLRTGQIKTGAPARSERLAKLNQLLRIEEELGDKAVYAGENFHHGDKL fold2_WT_idx004124 test +trans-hexadec-2-enoyl-coa O=C(O)[C@@H](CO)OP(=O)(O)O MSITKVHARTVYDSRGNPTVEVEITTENGLFRAIVPSGASTGIHEAVELRDGNKSEWMGKGVTKAVSNVNSIIGPALIKSDLCVTNQKGIDELMISLDGTSNKSRLGANAILGVSLCVARAAAAQKGITLYKYIAELADARQDPFVIPVPFFNVLNGGAHAGGSLAMQEFKIAPVGAQSFAEAMRMGSEVYHHLKILAKEQYGPSAGNVGDEGGVAPDIDTAEDALDMIVKAINICGYEGRVKVGIDSAPSVFYKDGKYDLNFKEPNSDPSHWLSPAQLAEYYHSLLKKYPIISLEDPYAEDDWSSWSAFLKTVNVQIIADDLTCTNKTRIARAIEEKCANTLLLKLNQIGTLTESIEAANQAFDAGWGVMISHRSGETEDPFIADLVVGLRCGQIKSGALSRSERLAKYNELLRIEEELGDDCIYAGHRFHDGNKL fold2_WT_idx004126 test +l-dihydroorotate O=C(O)C1=CC(=O)[C@@H](O)[C@H](O)C1 MKYSLCTISFRHQLISFTDIVQFAYENGFEGIELWGTHAQNLYMQEYETTERELNCLKDKTLEITMISDYLDISLSADFEKTIEKCEQLAILANWFKTNKIRTFAGQKGSADFSQQERQEYVNRIRMICELFAQHNMYVLLETHPNTLTDTLPSTLELLGEVDHPNLKINLDFLHIWESGADPVDSFQQLRPWIQHYHFKNISSADYLHVFEPNNVYAAAGNRTGMVPLFEGIVNYDEIIQEVRDTDHFASLEWFGHNAKDILKAEMKVLTNRNLEVVTS fold2_WT_idx004130 test +nadh N[C@@H](COP(=O)(O)O)C(=O)O MRIVVNLKPEEIPKHWYNVLADLPFKLDPPLDPETKQPISPEKLSVIFPMSLIEQEVSEERFIEIPEPVLKEYAVYRPTPLIRATFLEEYLQTPARIYYKYEGVSPTGSHKPNTAIAQAYYNKIEGVKRLVTETGAGQWGSALSYAGAKFGLEVKVFMVKVSYQQKPMRKYMMNLFGGKVTPSPSEETNFGRKILSEDPDNPGSLGIAISEALEVAVSDPNTKYSLGSVLNHVLLHQTVIGLEIKKQLELIGEKPDILLGCHGGGSNFGGTILPFVPDKLSGRDIRFVACEPAACPSLTKGNYDYDFGDTAGLTPLLKMYTLGKDFIPPKIHAGGLRYHGSAPIIARLVKEGLVEAQAFDQDETFEAAKIFAKLEGIIPAPESAHAIAGAIREAKKAKEEGKERVIVFTLSGHGLLDLTAYV fold2_WT_idx004132 test +nadp+ COc1cc(/C=C/C=O)ccc1O MAGTEVTNRQILFKNFVVGWPQESDMEFVTTKKKLELREGQKDVIVRVLYLSCDPYQRGRMRNSTDSYIPPYTPGKPIEGYGLGKVILSSDPAFNEGDIVSGLMGWEDYSYGFRLVKIDDLALPISYYLGALGMAGFTAYVGFFRICEPKKGDTIYVSAASGAVGQMVGQFAKLFGCRVVGSAGSQQKVDLLTSKFGYDEAFNYKEEPDLDAALKRCCPDGIDIYFENVGGKMLDAVLVNMKVFGRIAVCGMVSQYNKEVQDPIYNLNYTVKRRLKIHGFLQSDHMDVQPEFFKNVIQWFKEGKLVYVEDIADGLEKGPAALIGLLAGKNVGKQSVKVADP fold2_MD_idx004142 test +nadp+ c1ccc2[nH]ccc2c1 MKGYFGPYGGQYVPEILMPALEELEAAYEEIMKDESFWKEFNDLLRDYAGRPTPLYFARRLSEKYGARIYLKREDLLHTGAHKINNAIGQVLLAKKMGKTRIIAETGAGQHGVATATAAALFGMECVIYMGEEDTIRQKPNVERMKLLGAKVVPVKSGSRTLKDAINEALRDWITNLQTTYYVIGSVVGPHPYPIIVRNFQKVIGEETKKQILEKEGRLPDYIVACVGGGSNAAGIFYPFIDSGVKLIGVEAGGEGLETGKHAASLLKGKIGYLHGSKTFVLQDDWGQVQVTHSVSAGLDYSGVGPEHAYWRETGKVLYDAVTDEEALDAFIELSRLEGIIPALESSHALAYLKKINIKGKVVVVNLSGRGDKDLESVLNHPYVRERIR fold2_WT_idx004142 test +benzene dihydrodiol N[C@@H](CO)C(=O)O MKGYFGPYGGQYVPEILMPALEELEAAYEEIMKDESFWKEFNDLLRDYAGRPTPLYFARRLSEKYGARIYLKREDLLHTGAHKINNAIGQVLLAKKMGKTRIIAETGAGQHGVATATAAALFGMECVIYMGEEDTIRQKPNVERMKLLGAKVVPVKSGSRTLKDAINEALRDWITNLQTTYYVIGSVVGPHPYPIIVRNFQKVIGEETKKQILEKEGRLPDYIVACVGGGSNAAGIFYPFIDSGVKLIGVEAGGEGLETGKHAASLLKGKIGYLHGSKTFVLQDDWGQVQVTHSVSAGLDYSGVGPEHAYWRETGKVLYDAVTDEEALDAFIELSRLEGIIPALESSHALAYLKKINIKGKVVVVNLSGRGDKDLESVLNHPYVRERIR fold2_WT_idx004144 test +trans-1,2-dihydrobenzene-1,2-diol N[C@@H](CO)C(=O)O MKGFIAYIPAGFPDLETTRKILIALNELGITGVEIGVPFSDPVADGPVIQLAHSVALRNGVTIKKILEMLSEISVDYDLYLMSYLNPIVNYPEGKEKLLDELKKLGVKGLIIPDLPLREVKNVDIAYPIVPFVAPNTKDEEIDLINSVQAPFVYYISRYGVTGEREDLPFADHIKRVKERIKLPLFVGFGISRHEQVKKVWEIADGVIVGSALVRIMEENPKDEIPRKVVEKVKELLGK fold2_WT_idx004145 test +trans-1,2-dihydrobenzene-1,2-diol C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MPSETPQAEVGPTGCPHRSGPHSAKGSLEKGSPEDKEAKEPLWIRPDAPSRCTWQLGRPASESPHHHTAPAKSPKILPDILKKIGDTPMVRINKIGKKFGLKCELLAKCEFFNAGGSVKDRISLRMIEDAERDGTLKPGDTIIEPTSGNTGIGLALAAAVRGYRCIIVMPEKMSSEKVDVLRALGAEIVRTPTNARFDSPESHVGVAWRLKNEIPNSHILDQYRNASNPLAHYDTTADEILQQCDGKLDMLVASVGTGGTITGIARKLKEKCPGCRIIGVDPEGSILAEPEELNQTEQTTYEVEGIGYDFIPTVLDRTVVDKWFKSNDEEAFTFARMLIAQEGLLCGGSAGSTVAVAVKAAQELQEGQRCVVILPDSVRNYMTKFLSDRWMLQKGFLKEEDLTEKKPWWWHLRVQELGLSAPLTVLPTITCGHTIEILREKGFDQAPVVDEAGVILGMVTLGNMLSSLLAGKVQPSDQVGKVIYKQFKQIRLTDTLGRLSHILEMDHFALVVHEQIQYHSTGKSSQRQMVFGVVTAIDLLNFVAAQERDQK fold2_WT_idx004147 test +nadph [Zn+2] MTDLIQRPRRLRKSPALRAMFEETTLSLNDLVLPIFVEEEIDDYKAVEAMPGVMRIPEKHLAREIERIANAGIRSVMTFGISHHTDETGSDAWREDGLVARMSRICKQTVPEMIVMSDTCFCEYTSHGHCGVLCEHGVDNDATLENLGKQAVVAAAAGADFIAPSAAMDGQVQAIRQALDAAGFKDTAIMSYSTKFASSFYGPFREAAGSALKGDRKSYQMNPMNRREAIRESLLDEAQGADCLMVKPAGAYLDIVRELRERTELPIGAYQVSGEYAMIKFAALAGAIDEEKVVLESLGSIKRAGADLIFSYFALDLAEKKILR fold2_WT_idx004149 test +dihydroxyacetone N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAILSSMFNPSPPQGFCKKNIIKILKSLSMQNVLIVGVGFMGGSFAKSLRRSGFKGKIYGYDINPESISKAVDLGIIDEGTTSIAKVEDFSPDFVMLSSPVRTFREIAKKLSYILSEDATVTDQGSVKGKLVYDLENILGKRFVGGHPIAGTEKSGVEYSLDNLYEGKKVILTPTKKTDKKRLKLVKRVWEDVGGVVEYMSPELHDYVFGVVSHLPHAVAFALVDTLIHMSTPEVDLFKYPGGGFKDFTQIAKSDPIMWRDIFLENKENVMKAIEGFEKSLNHLKELIVREAEEELVEYLKEVKIKRMEID fold2_MD_idx004150 test +nadp+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAVKKIAIFGATGQTGLTTLAQAVQAGYEVTVLVRDSSRLPSEGPRPAHVVVGDVLQAADVDKTVAGQDAVIVLLGTRNDLSPTTVMSEGARNIVAAMKAHGVDKVVACTSAFLLWDPTKVPPRLQAVTDDAIRMHKVLRESGLKYVAVMPPHIGDQPLTGAYTVTLDGRGPSRVISKHDLGHFMLRCLTTDEYDGHSTYPSHQYQ fold2_MD_idx004168 test +crotonoyl-coa C=CC1=C(C)C(/C=c2\[nH]/c(=C\c3[nH]c(/C=C4\N=C(O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)=NC1=O MSENFAVATPVRVGIVGTGYAAQRRAEVFRGDRRSQLVSFWGNSEANTAKFADTFGVRPQQSWQALINDPEIDLVLIATINQLHGAIAEAALQAGKHVVLEYPLALTYAMGKKLQQLAREKGKLLHVEHIELLGGVHQAIRQNLGKIGEVFYARYSTIMGQNPAPQRWTYHHQQFGFPLVAALARISRFTDLFGTVQQVDAQCRFWDQPNPEYFRACLATAYLQFNNGLKAEVIYGKGEVFHQNERIFTLHGDRGTLIFVGETGRLIQGQTETEITVGSRRGLFRQDTEAVLDYLTTGKPLYVDLEASLYALEVADLCAQACGYKVEN fold2_MD_idx004173 test +acryloyl-coa O=C(O)[C@H]1NCC[C@@H]1O MKISRSLSTVEVHTGGEAFRIVTSGLPRLPGDTIVQRRAWLKENADEIRRALMFEPRGHADMYGGYLTEPVSPTADFGVIFLHNEGYSDHCGHGVIALSTAAVELGWVQRTVPETRVGIDAPCGFIEAFVQWDGEHAGPVRFVNVPSFIWRRDVSVDTPSFGTVTGDIAYGGAFYFYVDGAPFDLPVREAAVEKLIRFGAEVKAAANAKYPVVHPEIPEINHIYGTIIANAPRHPGSTQANCCVFADREVDRSPTGSGTGGRVAQLYQRGVLAAGDTLVNESIVGTVFKGRVLRETMVGDIPAVIPEVEGSAHICGFANWIVDERDPLTYGFLVR fold2_WT_idx004176 test +ferricenium hexafluorophosphate N[C@@H](CC1(C(=O)O)C=CC(O)C=C1)C(=O)[O-] MAMHTVRLSPATQLHGGISSNLSPPNRKPNNSIVRYGCGSSKRFRIVTVLASLRENDANGRDNSVRAMEVKKIFEDSPLLPKPLSSNQLTESVSNGSRVRVAYQGVRGAYSESAAEKAYPNCEAVPCEEFDTAFEAVERWLVDRAVLPIENSLGGSIHRNYDLLLRHNLHIVGEVKLAVRHCLLANHGVNIEDLRRVLSHPQALAQCENTLTKLGLVREAVDDTAGAAKQIAFENLNDAAAVASEKAAKIYGLNIVAKDIQDDCDNVTRFLMLAREPIIPGTNRLFKTSIVFSLEEGPGVLFKALAVFALRQINLTKIESRPLRKHPLRASGGLKYFDYLFYVDFEASMADEVAQNALRHLEEFATFLRVLGSYPVDTTML fold2_WT_idx004182 test +nadph CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C MSWWWAGAIGAAKKRLEEDDAQPKHSSVALIVGVTGIIGNSLAEILPLADTPGGPWKVYGVARRTRPAWHEDNPINYVQCDISDPDDSQAKLSPLTDVTHVFYVTWANRSTEQENCEANSKMFRNVLDAVIPNCPNLKHISLQTGRKHYMGPFESVGKIESHDPPYTEDLPRLKYMNFYYDLEDIMLEEVEKKEGLTWSVHRPGMIFGFSPYSMMNLVGTLCVYAAICKHEGKVLRFTGCKAAWDGYSDCSDADLIAEHHIWAAVDPYAKNEAFNVSNGDVFKWKHFWKVLAEQFGVGCGEYEEGVDLKLQDLMKGKEPVWEEIVRENGLTPTKLKDVGIWWFGDVILGNECFLDSMNKSKEHGFLGFRNSKNAFISWIDKAKAYKIVP fold2_MD_idx004183 test +udp-n-acetyl-3-(1-carboxyvinyl)-d-glucosamine N[C@@H](CC1(C(=O)O)C=CC(O)C=C1)C(=O)[O-] MQAATSCDLKFRSTDPTSRNKCFSHAIPKRVAVTCGYRSESFSFPNGVSVSRSDWQSSCAILSSKVASVENTGGLADKIAAVNGHTNGSVNLGLVAVESTNGKLAPAQPLTITDLSPAPLHGSSLRVAYQGVPGAYSEAAAGKAYPNCDAIPCDQFDVAFQAVELWIADRAVLPVENSLGGSIHRNYDLLLRHRLHIVGEVQIPVHHCLLALPGVRTDCVSRVISHPQALAQTEHSLDVLTPHAAREAFHDTAAAAEYISANDLHDTAAVASARAAELYNLQILADGIQDDPGNVTRFLMLAREPIIPRTDRPFKTSIVFAAQEHKGTSVLFKVLSAFAFRDISLTKIESRPHHNRPLRVVGDGSFGTSKNFEYMFYVDFEASMAEPRAQNALAEVQEYTSFLRVLGSYPMDMTPWSMTSTEEA fold2_WT_idx004184 test +protoporphyrinogen ix CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O MDSPTTQRPNMEIGRAFVNYHPSIWGEHFIAASPDVMRLDAHKGRGEELKEVVRNMFSTVNDPLLKMNLIDAIQRLGVAYHFEMEIDKALGQMYDDHINGKDDGFDLQTLALQFRLLRQQGYNVSSGVFAKFKDDEGNFSSILSKDTHGLLSLYEAAFLGTHGDDILDEAITFTTVHLKSTLPHVSAPLTKLVELALEIPLHRRMERLQTRFYISIYEEDRERNDVLLEFSKLEFLRLQSLHQRELRDISLWWKEMDLLAKLPFTRDRVLEGYFWTVGVYFEPHYSRARMIMTKMIAFATVMDDTYDVYGTLEELELLTATIERWNRGDMDQLPDYMKVIFIALLDGVDATEDDLTGEGKSYRIYYLKEAVKDLAKAYLAEARWVSSGYVPTSEEYMKVALISAVYPMLFVAFLIGMDEVVTKEVLEWAIHMPTMLRTCSIVARLMDDIPSNKLEQERKHVSSSVECYMKEHGTSYHESIQKLREMVASGWKDINKECLKPTPVPTAVINVILNFTRVLEIIYQHRDGYTDASVETKEHIASLFVDPIPL fold2_WT_idx004196 test +fumarate CCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MIVKPMVRNNICLNAHPQGCKKGVEDQIEYTKKRITAEVKAGAKAPKNVLVLGCSNGYGLASRITAAFGYGAATIGVSFEKAGSETKYGTPGWYNNLAFDEAAKREGLYSVTIDGDAFSDEIKAQVIEEAKKKGIKFDLIVYSLASPVRTDPDTGIMHKSVLKPFGKTFTGKTVDPFTGELKEISAEPANDEEAAATVKVMGGEDWERWIKQLSKEGLLEEGCITLAYSYIGPEATQALYRKGTIGKAKEHLEATAHRLNKENPSIRAFVSVNKGAATRASAVIPVIPLYLASLFKVMKEKGNHEGCIEQITRLYAERLYRKDGTIPVDEENRIRIDDWELEEDVQKAVSALMEKVTGENAESLTDLAGYRHDFLASNGFDVEGINYEAEVERFDRI fold2_MD_idx004200 test +fumarate CC=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MIVKPMVRNNICLNAHPQGCKKGVEDQIEYTKKRITAEVKAGAKAPKNVLVLGCSNGYGLASRITAAFGYGAATIGVSFEKAGSETKYGTPGWYNNLAFDEAAKREGLYSVTIDGDAFSDEIKAQVIEEAKKKGIKFDLIVYSLASPVRTDPDTGIMHKSVLKPFGKTFTGKTVDPFTGELKEISAEPANDEEAAATVKVMGGEDWERWIKQLSKEGLLEEGCITLAYSYIGPEATQALYRKGTIGKAKEHLEATAHRLNKENPSIRAFVSVNKGAATRASAVIPVIPLYLASLFKVMKEKGNHEGCIEQITRLYAERLYRKDGTIPVDEENRIRIDDWELEEDVQKAVSALMEKVTGENAESLTDLAGYRHDFLASNGFDVEGINYEAEVERFDRI fold2_MD_idx004203 test +l-dihydroorotate O=C(O)C(=O)C[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MERIVVTLGERSYPITIASGLFNEPASFLPLKSGEQVMLVTNETLAPLYLDKVRGVLEQAGVNVDSVILPDGEQYKSLAVLDTVFTALLQKPHGRDTTLVALGGGVVGDLTGFAAASYQRGVRFIQVPTTLLSQVDSSVGGKTAVNHPLGKNMIGAFYQPASVVVDLDCLKTLPPRELASGLAEVIKYGIILDGAFFNWLEENLDALLRLDGPAMAYCIRRCCELKAEVVAADERETGLRALLNLGHTFGHAIEAEMGYGNWLHGEAVAAGMVMAARTSERLGQFSSAETQRIITLLKRAGLPVNGPREMSAQAYLPHMLRDKKVLAGEMRLILPLAIGKSEVRSGVSHELVLNAIADCQSA fold2_WT_idx004209 test +l-dihydroorotate CCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MIVKPMVRNNICLNAHPQGCKKGVEDQIEYTKKRITAEVKAGAKAPKNVLVLGCSNGYGLASRITAAFGYGAATIGVSFEKAGSETKYGTPGWYNNLAFDEAAKREGLYSVTIDGDAFSDEIKAQVIEEAKKKGIKFDLIVYSLASPVRTDPDTGIMHKSVLKPFGKTFTGKTVDPFTGELKEISAEPANDEEAAATVKVMGGEDWERWIKQLSKEGLLEEGCITLAYSYIGPEATQALYRKGTIGKAKEHLEATAHRLNKENPSIRAFVSVNKGLVTRASAVIPVIPLYLASLAKVMKEKGNHEGCIEQITRLYAERLYRKDGTIPVDEENRIRIDDWELEEDVQKAVSALMEKVTGENAESLTDLAGYRHDFLASNGFDVEGINYEAEVERFDRI fold2_MD_idx004209 test +menadione N[C@@H](CO)C(=O)O MHELIKYQFNTRRKKYGTGAALSLLNGNVGHEVLAFHKKLPNYAVTPLHNLAHLSQRLGLGSIHIKDESWRFGLNAFKGLGGSYAVGKYLADKLQCDINSLSFAALNTPEIKEKIKDCVFVTATDGNHGRGVAWAAEQLGLKAVVYMPKGSSLIRAENIRHHGAECTITDLNYDDAVRLAHRMAQTKGWVLLQDTAWTGYEEIPTWIMQGYMTLAVEAYEQLAETNSPLPTHLILQAGVGSFAGSVMGYFVEKMQENIPNIIVVEPHQANCLYQSAVMDDGQPHCVTGDMATIMAGLACGEPNIISWPIIRDNTSCFISADDCLAAKGMRISAAPRPGTDTPFISGESGAIGVGLLYELMNNMHYQDLANRLQLDASAHVLLISTEGDTSPDIYEDIVWNGRSA fold2_WT_idx004216 test +fad N[C@H](CO)C(=O)O MQDTLLTLDTPAAVIDLDRMQRNIARMQQRMDAQGVRLRPHVKTSKSVPVAAAQRAAGASGITVSTLKEAEQFFAAGTTDILYAVSMAPHRLPQALQLRRRGCDLKLIVDSVAAAQAIAAFGREQGEAFEVWIEIDTDGHRSGVGADDTPLLLAIGRTLHDGGMRLGGVLTHAGSSYELDTPEALQALAERERAGCVQAAEALRAAGLPCPVVSVGSTPTALAASRLDGVTEVRAGVYVFFDLVMRNIGVCAAEDVALSVLATVIGHQADKGWAIVDAGWMAMSRDRGTARQKQDFGYGQVCDLQGRVMPGFVLTGANQEHGILARADGAAEADIATRFPLGTRLRILPNHACATGAQFPAYQALAADGSVQTWERLHGW fold2_WT_idx004223 test +3-methylbutanoyl-coa CC=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MQEILDAILSGDAASADYAALALPESYRAVTLHKGEERMFDGLASRDKDPRKSLHLDDVPLPELGPGEALVAVMASSVNYNTVWSSIFEPVSTFGFLERYGRLSPLTARHDLPYHVLGSDLAGVVLRTGAGVNAWKPGDEVVAHCLSVELESPDGHNDTMMDPEQRIWGFATNFGGLAQLALVKTNQLLPKPKHLTWEEAASPGLVNSTAYRQLVSRNGAGLKQGDNVLIWGASGGLGSYATQYALAGGATPICVVSSPRKADICRAMGAEAIIDRSAEGYRFWKDEHHQDPREWKRLGGKIREFTGGEDVDIVFEHPGRETFGASVYVTRKGGTIVTCASTSGYMHQYDNRYLWMSLKRIVGSHFANYREAFEANRLVAKGKIHPTLSKVYALEETGQAALDVHHNKHQGKVGVLCLAPREGLGVTDPELRSKHLTKINAFRNV fold2_MD_idx004229 test +glutaryl-coa N[C@@H](Cc1ccccc1)C(=O)O MASNGHVNGGENFELCKKSADPLNWEMAAESLRGSHLDEVKKMVSEFRKPMVKLGGESLTVAQVAAIAVRDKSANGVKVELSEEARAGVKASSDWVMDSMNKGTDSYGVTTGFGATSHRRTKNGGALQKELIRFLNAGVFGNGTETSHTLPHSATRAAMLVRINTLLQGYSGIRFEILEAITKLINSNITPCLPLRGTITASGDLVPLSYIAGLLTGRPNSKAVGPNGETLNAEEAFRVAGVNGGFFELQPKEGLALVNGTAVGSGMASMVLFDSNILAVMSEVLSAIFAEVMNGKPEFTDHLTHKLKHHPGQIEAAAIMEHILDGSSYVKAAQKLHEMDPLQKPKQDRYALRTSPQWLGPQIEVIRAATKMIEREINSVNDNPLIDVSRNKALHGGNFQGTPIGVSMDNARLALASIGKLMFAQFSELVNDYYNNGLPSNLTASRNPSLDYGFKGAEIAMASYCSELQFLANPVTNHVQSAEQHNQDVNSLGLISARKTAEAVDILKLMSSTYLVALCQAIDLRHLEENLKNAVKNTVSQVAKRTLTMGANGELHPARFCEKELLRIVDREYLFAYADDPCSCNYPLMQKLRQVLVDHAMNNGESEKNVNSSIFQKIGAFEDELKAVLPKEVESARAALESGNPAIPNRITECRSYPLYRFVRKELGTELLTGEKVRSPGEECDKVFTAMCNGQIIDPMLECLKSWNGAPLPIC fold2_WT_idx004234 test +octanoyl-coa N[C@@H](Cc1ccccc1)C(=O)O MAGNGAIVESDPLNWGAAAAELAGSHLDEVKRMVAQARQPVVKIEGSTLRVGQVAAVASAKDASGVAVELDEEARPRVKASSEWILDCIAHGGDIYGVTTGFGGTSHRRTKDGPALQVELLRHLNAGIFGTGSDGHTLPSEVTRAAMLVRINTLLQGYSGIRFEILEAITKLLNTGVSPCLPLRGTITASGDLVPLSYIAGLITGRPNAQAVTVDGRKVDAAEAFKIAGIEGGFFKLNPKEGLAIVNGTSVGSALAATVMYDANVLAVLSEVLSAVFCEVMNGKPEYTDHLTHKLKHHPGSIEAAAIMEHILDGSSFMKQAKKVNELDPLLKPKQDRYALRTSPQWLGPQIEVIRAATKSIEREVNSVNDNPVIDVHRGKALHGGNFQGTPIGVSMDNARLAIANIGKLMFAQFSELVNEFYNNGLTSNLAGSRNPSLDYGFKGTEIAMASYCSELQYLGNPITNHVQSADEHNQDVNSLGLVSARKTAEAIDILKLMSSTYIVALCQAVDLRHLEENIKASVKNTVTQVAKKVLTMNPSGELSSARFSEKELISAIDREAVFTYAEDAASASLPLMQKLRAVLVDHALSSGERGAGALRVLQDHQVRGGAPRGAAPGGGGRPRGVAEGTAPVANRIADSRSFPLYRFVREELGCVFLTGERLKSPGEECNKVFVGISQGKLVDPMLECLKEWDGKPLPINIK fold2_WT_idx004238 test +ferricenium hexafluorophosphate CC=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MTKDLYELGDAPPLGTAPKQMYASLIRQERYGRPVDAFRTEVVDVPPVGPGQVLVKVMAAGVNYNNVWAALGEPLDVIAARQKQGATEDFHIGGSDLSGIVWAVGDGVRLKPGAEVVVLACRWDESAQDIRLGADPVTSSTQRVWGYEENYGSFAQFAVVDEYMCHPKPQRLSWAAASCYMLTAATAYRQLFGWEPHTVRPGDPVLIWGGAGGLGSIAIQLVRHVGGIPVAVVSSEERGEFCMRLGAKGWIDRREFDHWGRLPDTTDEEAMKQWLDGARAFGRRFWEVLGERRAPRIVLEHSGADTIPTSIYMADNAGMVVICGGTTGYNGDVDLRFLWMRQKRLQGSHVASAREAREITRLIDQGAIDPCLSRTFGFEEIGLAHQLIHDNQHPSGNMAVLVNATE fold2_MD_idx004239 test +o2 N=C(NCCC[C@H](N)C(=O)O)N[C@@H](CC(=O)O)C(=O)O MASEGDKLMGGRFVGSTDPIMQMLSTSISTEQRLSEVDIQASIAYAKALEKAGILTKTELEKILSGLEKISEELSKGVIVVTQSDEDIQTANERRLKELIGDIAGKLHTGRSRNEQVVTDLKLFMKNSLSIISTHLLQLIKTLVERAAIEIDVILPGYTHLQKAQPIRWSQFLLSHAVALTRDSERLGEVKKRINVLPLGSGALAGNPLDIDREMLRSELEFASISLNSMDAISERDFVVEFLSVATLLLIHLSKMAEDLIIYSTSEFGFLTLSDAFSTGSSLMPQKKNPDSLELIRSKAGRVFGRLASILMVLKGLPSTYNKDLQEDKEAVIDVVDTLTAVLQVATGVISTLQISKENMEKALTPEMLATDLALYLVRKGMPFRQAHTASGKAVHLAETKGIAINNLTLEDLKSISPLFSSDVSQVFNFVNSVEQYTALGGTAKSSVTTQIEQLRELMKKQKEQA fold2_WT_idx004242 test +octanoyl-coa CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)/C=C/c1ccccc1 MTKDLYELGDAPPLGTAPKQMYASLIRQERYGRPVDAFRTEVVDVPPVGPGQVLVKVMAAGVNYNNVWAALGEPLDVIAARQKQGATEDFHIGGSDLSGIVWAVGDGVRLKPGAEVVVLACRWDESAQDIRLGADPVTSSTQRVWGYEENYGSFAQFAVVDEYMCHPKPQRLSWAAASCYMATAATAYRQLFGWEPHTVRPGDPVLIWGGAGGLGSIAIQLVRHVGGIPVAVVSSEERGEFCMRLGAKGWIDRREFDHWGRLPDTTDEEAMKQWLDGARAFGRRFWEVLGERRAPRIVLEHSGADTIPTSIYMADNAGMVVICGGTTGYNGDVDLRFLWMRQKRLQGSHGASAREAREITRLIDQGAIDPCLSRTFGFEEIGLAHQLIHDNQHPSGNMAVLVNATE fold2_MD_idx004243 test +octanoyl-coa N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MVMWVFGYGSLVWNPGFHYDEKVLGFIKGYKRVFDLACIDHRGTPEHPARTCTLEKAEEAICWGTAFCVRGGPEKERLAMEYLERRECEYDLKTSVDFYKEDDPLKPAVTGVIVFTSTPDKVSNKYYLGPAPLEDMARQIATANGPCGNNRDYLFLLEKAMHDIGHEEDYVIELANEVRKVLAESSTKKVTPVKESRASRVANKSKNNVPTAHQILPHHPEAVATTI fold2_WT_idx004244 test +phenazine methosulfate N[C@@H](CS)C(=O)O MQEKDASSQGFLPHFQHFATQAIHVGQDPEQWTSRAVVPPISLSTTFKQGAPGQHSGFEYSRSGNPTRNCLEKAVAALDGAKYCLAFASGLAATVTITHLLKAGDQIICMDDVYGGTNRYFRQVASEFGLKISFVDCSKIKLLEAAITPETKLVWIETPTNPTQKVIDIEGCAHIVHKHGDIILVVDNTFMSPYFQRPLALGADISMYSATKYMNGHSDVVMGLVSVNCESLHNRLRFLQNSLGAVPSPIDCYLCNRGLKTLHVRMEKHFKNGMAVAQFLESNPWVEKVIYPGLPSHPQHELVKRQCTGCTGMVTFYIKGTLQHAEIFLKNLKLFTLAESLGGFESLAELPAIMTHASVLKNDRDVLGISDTLIRLSVGLEDEEDLLEDLDQALKAAHPPSGSHS fold2_WT_idx004252 test +decanoyl-coa N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPASNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL fold2_MD_idx004255 test +myristoyl-coa Cc1c2[nH]c(c1CCC(=O)O)Cc1[nH]c(c(CCC(=O)O)c1C)Cc1[nH]c(c(CCC(=O)O)c1C)Cc1[nH]c(c(C)c1CCC(=O)O)C2 MALQLGRLSSGPCWLVARGGCGGPRAWSQCGGGGLRAWSQRSAAGRVCRPPGPAGTEQSRGLGHGSTSRGGPWVGTGLAAALAGLVGLATAAFGHVQRAEMLPKTSGTRATSLGRPEEEEDELAHRCSSFMAPPVTDLGELRRRPGDMKTKMELLILETQAQVCQALAQVDGGANFSVDRWERKEGGGGISCVLQDGCVFEKAGVSISVVHGNLSEEAAKQMRSRGKVLKTKDGKLPFCAMGVSSVIHPKNPHAPTIHFNYRYFEVEEADGNKQWWFGGGCDLTPTYLNQEDAVHFHRTLKEACDQHGPDLYPKFKKWCDDYFFIAHRGERRGIGGIFFDDLDSPSKEEVFRFVQSCARAVVPSYIPLVKKHCDDSFTPQEKLWQQLRRGRYVEFNLLYDAGTKFGLFTPGSRIESILMSLPLTARWEYMHSPSENSKEAEILEVLRHPRDWVR fold2_MD_idx004264 test +2-oxoglutarate C=Cc1c2[nH]c(c1C)Cc1[nH]c(c(CCC(=O)O)c1C)Cc1[nH]c(c(C)c1CCC(=O)O)Cc1[nH]c(c(C)c1C=C)C2 MGRTVVVLGGGISGLAASYHLSRAPCPPKVVLVESSERLGGWIRSVRGPNGAIFELGPRGIRPAGALGARTLLLVSELGLDSEVLPVRGDHPAAQNRFLYVGGALHALPTGLRGLLRPSPPFSKPLFWAGLRELTKPRGKEPDETVHSFAQRRLGPEVASLAMDSLCRGVFAGNSRELSIRSCFPSLFQAEQTHRSILLGLLLGAGRTPQPDSALIRQALAERWSQWSLRGGLEMLPQALETHLTSRGVSVLRGQPVCGLSLQAEGRWKVSLRDSSLEADHVISAIPASVLSELLPAEAAPLARALSAITAVSVAVVNLQYQGAHLPVQGTGHLVPSSEDPGVLGIVYDSVAFPEQDGSPPGLRVTVMLGGSWLQTLEASGCVLSQELFQQRAQEAAATQLGLKEMPSHCLVHLHKNCIPQYTLGHWQKLESARQFLTAHRLPLTLAGASYEGVAVNDCIESGRQAAVSVLGTEPNS fold2_MD_idx004276 test +l-phenylalanine C=Cc1c2[nH]c(c1C)Cc1[nH]c(c(CCC(=O)O)c1C)Cc1[nH]c(c(C)c1CCC(=O)O)Cc1[nH]c(c(C)c1C=C)C2 MGRTVVVLGGGISALAASYHLSRAPCPPKVVLVESSERLGGWIRSVRGPNGAIFELGPRGIRPAGALGARTLLLVSELGLDSEVLPVRGDHPAAQNRFLYVGGALHALPTGLRGLLRPSPPFSKPLFWAGLRELTKPRGKEPDETVHSFAQRRLGPEVASLAMDSLCRGVFAGNSRELSIRSCFPSLFQAEQTHRSILLGLLLGAGRTPQPDSALIRQALAERWSQWSLRGGLEMLPQALETHLTSRGVSVLRGQPVCGLSLQAEGRWKVSLRDSSLEADHVISAIPASVLSELLPAEAAPLARALSAITAVSVAVVNLQYQGAHLPVQGFGHLVPSSEDPGVLGIVYDSVAFPEQDGSPPGLRVTVMLGGSWLQTLEASGCVLSQELFQQRAQEAAATQLGLKEMPSHCLVHLHKNCIPQYTLGHWQKLESARQFLTAHRLPLTLAGASYEGVAVNDCIESGRQAAVSVLGTEPNS fold2_MD_idx004281 test +nadh C=Cc1c2[nH]c(c1C)Cc1[nH]c(c(CCC(=O)O)c1C)Cc1[nH]c(c(C)c1CCC(=O)O)Cc1[nH]c(c(C)c1C=C)C2 MGRTVVVLGGGISGLAASYHLSRAPCPPKVVLVESSERLGGWIRSVRGPNGAIFELGPRGIRPAGALGARTLLLVSELGLDSEVLPVRGDHPAAQNRFLYVGGALHALPTGLRGLLRPSPPFSKPLFWAGLRELTKPRGKEPDETVHSFAQRRLGPEVASLAMDSNCRGVFAGNSRELSIRSCFPSLFQAEQTHRSILLGLLLGAGRTPQPDSALIRQALAERWSQWSLRGGLEMLPQALETHLTSRGVSVLRGQPVCGLSLQAEGRWKVSLRDSSLEADHVISAIPASVLSELLPAEAAPLARALSAITAVSVAVVNLQYQGAHLPVQGFGHLVPSSEDPGVLGIVYDSVAFPEQDGSPPGLRVTVMLGGSWLQTLEASGCVLSQELFQQRAQEAAATQLGLKEMPSHCLVHLHKNCIPQYTLGHWQKLESARQFLTAHRLPLTLAGASYEGVAVNDCIESGRQAAVSVLGTEPNS fold2_MD_idx004285 test +l-valine C[C@H](N)C(O)=N[C@H](CCC(=O)O)C(=O)O MKIIRIETSRIAVPLTKPFKTALRTVYTAESVIVRITYDSGAVGWGEAPPTLVITGDSMDSIESAIHHVLKPALLGKSLAGYEAILHDIQHLLTGNMSAKAAVEMALYDGWAQMCGLPLYQMLGGYRDTLETDYTVSVNSPEEMAADAENYLKQGFQTLKIKVGKDDIATDIARIQEIRKRVGSAVKLRLDANQGWRPKEAVTAIRKMEDAGLGIELVEQPVHKDDLAGLKKVTDATDTPIMADESVFTPRQAFEVLQTRSADLINIKLMKAGGISGAEKINAMAEACGVECMVGSMIETKLGITAAAHFAASKRNITRFDFDAPLMLKTDVFNGGITYSGSTISMPGKPGLGIIGAALLKGEKEQ fold2_WT_idx004294 test +l-phenylalanine O=C(O)C1CC([O-])=NC(O)=N1 AGRAATSSAKWAREFLFRRVSSNPLGATRNCSSVPGASSAPKVPHFSKRGRILTGATIGLAIAGGAYVSTADEATFCGWLFNATKVVNPFFALLDAEFAHKLAVSAAARGWVPREKRPDPAILGLEVWGRKFSNPIGLAAGFDKNAEATEGLLGMGFGFVEVGSVTPVPQEGNPKPRIFRLSQEGAIINRCGFNSEGIVVVAKRLGAQHGKRMLAETSATSSSPSDDVKPGGKSGPGILGVNLGKNKTSEDAAADYVQGVHNLSQYADYLVINVSSPNTAGLRMLQGRKQLKDLVKKVQAARDEMQWGDEGPPPLLVKIAPDLSRGELEDIAAVALALHLDGLIISNTTVSRPDAVSNNPVATETGGLSGKPLFALSTNMLRDMYTLTRGKIPLIGCGGVSSGEDAYKKIRAGATLVQLYTGFAYGGPALIPQIKEELVKCLERDGFKSIHEAIGADHR fold2_MD_idx004298 test +l-tyrosine CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CCCC(=O)O MALRGVSVRLLSRGPGLHVLRTWVSSAAQTEKGGRTQSQLAKSSRPEFDWQDPLVLEEQLTTDEILIRDTFRTYCQERLMPRILLANRNEVFHREIISEMGELGVLGPTIKGYGCAGVSSVAYGLLARELERVDSGYRSAMSVQSSLVMHPIYAYGSEEQRQKYLPQLAKGELLGCFGLTEPNSGSDPSSMETRAHYNSSNKSYTLNGTKTWITNSPMADLFVVWARCEDGCIRGFLLEKGMRGLSAPRIQGKFSLRASATGMIIMDGVEVPEENVLPGASSLGGPFGCLNNARYGIAWGVLGASEFCLHTARQYALDRMQFGVPLARNQLIQKKLADMLTEITLGLHACLQLGRLKDQDKAAPEMVSLLKRNNCGKALDIARQARDMLGGNGISDEYHMIRHAMNLEAVNTYEGTHDIHALILGRAITGIQAFTASK fold2_MD_idx004299 test +nad+ C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 MQDWTSECDVLVVGSGGGALTGAYTAAAQGLTTIVLEKTDRFGGTSAYSGASIWLPGTQVQERAGLPDSTENARTYLRALLGDAESERQDAYVETAPAVVALLEQNPNIEFEFRAFPDFYKAEGRMDTGRSINPLDLDPADIGDLAGKVRPELDQDRTGQDHAPGPMIGGRALIGRLLAAVQSTGKAELRTESVLTSLIVEDGRVVGAEVESGGETQRIKANRGVLMAAGGIEGNAEMREQAGTPGKAIWSMGPFGANTGDAISAGIAVGGATALLDQAWFCPGVEQPDGSAAFMVGVRGGLVVDSAGERYLNESLPYDQFGRAMDAHDDNGSAVPSFMIFDSREGGGLPAICIPNTAPAKHLEAGTWVGADTLEELAAKTGLPADALRSTVEKFNDAAKLGVDEEFHRGEDPYDAFFCPPNGGANAALTAIENGPFYAARIVLSDLGTKGGLVTDVNGRVLRADGSAIDGLYAAGNTSASLSGRFYPGPGVPLGTAMVFSYRAAQDMAK fold2_MD_idx004305 test +nh3 N[C@H](CCC[C@H](N)C(=O)O)C(=O)O MIFAKGHGTQNDFVLLPDVDAELVLTAARVAALCDRRKGLGADGVLRVTTAGAAQAVGVLDSLPEGVRVTDWYMDYRNADGSAAQMCGNGVRVFAHYLRASGLEVRDEFVVGSLAGPRPVTCHHVEAAYADVSVDMGKANRLGAGEAVVGGRRFHGLAVDVGNPHLACVDSQLTVDGLAALDVGAPVSFDGAQFPDGVNVEVLTAPVDGAVWMRVHERGVGETRSCGTGTVAAAVAALAAVGSPTGTLTVHVPGGEVVVTVTDATSFLRGPSVLVARGDLADDWWNAMG fold2_WT_idx004310 test +nh3 N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MIIGVPKEIKNNENRVALTPGGVSQLISNGHRVLVETGAGLGSGFENEAYESAGAEIIADPKQVWDAEMVMKVKEPLPEEYVYFRKGLVLFTYLHLAAEPELAQALKDKGVTAIAYETVSEGRTLPLLTPMSEVAGRMAAQIGAQFLEKPKGGKGILLAGVPGVSRGKVTIIGGGVVGTNAAKMAVGLGADVTIIALNADRLRQLDDIFGHQIKTLISNPVNIADAVAEADLLICAVLIPGAKAPTLVTEEMVKQMKPGSVIVDVAIDQGGIVETVDHITTHDQPTYEKHGVVHYAVANMPGAVPRTSTIALTNVTVPYALQIANKGAVKALADNTALRAGLNTANGHVTYEAVARDLGYEYVPAEKALQDESSVAGA fold2_MD_idx004310 test +nadh O=C(CO)[C@H](O)[C@H](O)COP(=O)(O)O MSTLKIAPSILAADYANFASELARIEETDAEYVHIDIMDGQFVPNISFGADVVASMRKHSKLVFDCHLMVVDPERYVEAFAQAGADIMTIHTESTRHIHGALQKIKAAGMKAGVVINPGTPATALEPLLDLVDQVLIMTVNPGFGGQAFIPECLEKVATVAKWRDEKGLSFDIEVDGGVDNKTIRACYEAGANVFVAGSYLFKASDLVSQVQTLRTALNV fold2_WT_idx004325 test +l-aspartate O=C(O)C(=O)Cc1ccccc1 MDKLRVAVVGYGNVGRYALEAVQAAPDMELVGVVRRKVLAATPPELTGVRVVTDISQLEGVQGALLCVPTRSVPEYAEAMLRRGIHTVDSYDIHGDLADLRRRLDPVAREHGAAAVISAGWDPGTDSIIRALLEFMAPKGITYTNFGPGMSMGHSVAVKAIPGVRDALSMTIPAGMGVHKFAVYVELEPGADFAEVERAIKTDPYFVRDETRVTQVESVSALMDVGHGVVMERKGVSGATHNQLFRFEMRINNPALTAQVMVAALRAAARQKPGCYTMIEIPVIDYLPGDREAWIRKLV fold2_MD_idx004332 test +d-aspartate CC(=O)C(=O)[O-] MDKLRVAVVGYGNVGRYALEAVQAAPDMELVGVVRRKVLAATPPELTGVRVVTDISQLEGVQGALLCVPTRSVPEYAEAMLRRGIHTVDSYDIHGDLADLRRRLDPVAREHGAAAVISAGWDPGTDSIIRALLEFMAPKGITYTNFGPGMSQGHSVAVKAIPGVRDALSMTIPAGMGVHKRAVYVELEPGADFAEVERAIKTDPYFVRDETRVTQVESVSALMDVGHGVVMERKGVSGATHNQLFRFEMRINNPALTAQVMVAALRAAARQKPGCYTMIEIPVIDYLPGDREAWIRKLV fold2_MD_idx004334 test +d-glutamate O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MVGNILVTGGAGYIGSHTVLQLLLGGYNTVVIDNLDNSSLVSIQRVKDLAGDHGQNLTVHQVDLRDKPALEKVFSETKFDAVMHFAGLKAVGESVAKPLLYYNNNLIATITLLEVMAAHGCKKLVFSSSATVYGWPKEVPCTEESPLSGMSPYGRTKLFIEDICRDVQRGDPEWRIIMLRYFNPVGAHPSGRIGEDPCGTPNNLMPYVQQVVVGRLPNLKIYGTDYTTKDGTGVRDYIHVVDLADGHICALQKLDDTEIGCEVYNLGTGKGTTVLEMVDAFEKASGMKIPLVKVGRRPGDAETVYASTEKAERELNWKANFGIEEMCRDQWNWASNNPFGYGSSPNST fold2_WT_idx004335 test +d-aspartate [Co+2] MLEDLKRQVLEANLALPKHNLVTLTWGNVSAVDRERGVFVIKPSGVDYSVMTADDMVVVSIETGEVVEGTKKPSSDTPTHRLLYQAFPSIGGIVHTHSRHATIWAQAGQSIPATGTTHADYFYGTIPCTRKMTDAEINGEYEWETGNVIVETFEKQGIDAAQMPGVLVHSHGPFAWGKNAEDAVHNAIVLEEVAYMGIFCRQLAPQLPDMQQTLLDKHYLRKHGAKAYYGQ fold2_WT_idx004342 test +l-ornithine CC(=O)C(=O)[O-] MDKLRVAVVGYGNVGRYALEAVQAAPDMELVGVVRRKVLAATPPELTGVRVVTDISQLEGVQGALLCVPTRSVPEYAEAMLRRGIHTVDSYDIHGDLADLRRRLDPVAREHGAAAVISAGWDPGTDSIIRALLEFMAPKGITYTNWGPGMSQGHSVAVKAIPGVRDALSMTIPAGMGVHKRAVYVELEPGADFAEVERAIKTDPYFVRDETRVTQVESVSALMDVGHGVVMERKGVSGATHNQLFRFEMRINNPALTAQVMVAALRAAARQKPGCYTMIEIPVIDYLPGDREAWIRKLV fold2_MD_idx004351 test +l-glutamine N[C@H](CCC[C@H](N)C(=O)O)C(=O)O MDKLRVAVVGYGNVGRYALEAVQAAPDMELVGVVRRKVLAATPPELTGVRVVTDISQLEGVQGALLCVPTKSVPEYAEAMLRRGIHTVDSYDIHGDLADLRRRLDPVAREHGAAAVISAGWDPGTDSIIRALLEFMAPKGITYTNFGPGMSMGHSVAVKAIPGVRDALSMTIPAGMGVHKRAVYVELEPGADFAEVERAIKTDPYFVRDETRVTQVESVSALMDVGHGVVMERKGVSGATHNQLFRFEMRINNPALTAQVMVAALRAAARQKPGCYTMIEIPVIDYLPGDREAWIRKLV fold2_MD_idx004353 test +l-isoleucine N[C@H](CCC[C@H](N)C(=O)O)C(=O)O MDKLRVAVVGYGNVGRYALEAVQAAPDMELVGVVRRKVLAATPPELTGVRVVTDISQLEGVQGALLCMPTRSVPEYAEAMLRRGIHTVDSYDIHGDLADLRRRLDPVAREHGAAAVISAGWDPGTDSIIRALLEFMAPKGITYTNFGPGMSMGHSVAVKAIPGVRDALSMTIPAGMGVHKRAVYVELEPGADFAEVERAIKTDPYFVRDETRVTQVESVSALMDVGHGVVMERKGVSGATHNQLFRFEMRINNPALTAQVMVAALRAAARQKPGCYTMIEIPVIDYLPGDREAWIRKLV fold2_MD_idx004354 test +l-leucine N[C@H](CCC[C@H](N)C(=O)O)C(=O)O MDKLRVAVVGYGNVGRYALEAVQAAPDMELVGVVRRKVLAATPPELTGVRVVTDISQLEGVQGALLCVPTQSVPEYAEAMLRRGIHTVDSYDIHGDLADLRRRLDPVAREHGAAAVISAGWDPGTDSIIRALLEFMAPKGITYTNFGPGMSMGHSVAVKAIPGVRDALSMTIPAGMGVHKRAVYVELEPGADFAEVERAIKTDPYFVRDETRVTQVESVSALMDVGHGVVMERKGVSGATHNQLFRFEMRINNPALTAQVMVAALRAAARQKPGCYTMIEIPVIDYLPGDREAWIRKLV fold2_MD_idx004360 test +l-lysine N[C@H](CCC[C@H](N)C(=O)O)C(=O)O MDKLRVAVVGYGNVGRYALEAVQAAPDMELVGVVRRKVLAATPPELTGVRVVTDISQLEGVQGALLCVPTISVPEYAEAMLRRGIHTVDSYDIHGDLADLRRRLDPVAREHGAAAVISAGWDPGTDSIIRALLEFMAPKGITYTNFGPGMSMGHSVAVKAIPGVRDALSMTIPAGMGVHKRAVYVELEPGADFAEVERAIKTDPYFVRDETRVTQVESVSALMDVGHGVVMERKGVSGATHNQLFRFEMRINNPALTAQVMVAALRAAARQKPGCYTMIEIPVIDYLPGDREAWIRKLV fold2_MD_idx004362 test +l-2,4-diaminobutanoate N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MLLFETVREMGHEQVLFCHSKNPEIKAIIAIHDTTLGPAMGATRILPYINEEAALKDALRLSRGMTYKAACANIPAGGGKAVIIANPENKTDDLLRAYGRFVDSLNGRFITGQDVNITPDDVRTISQETKYVVGVSEKSGGPAPITSLGVFLGIKAAVESRWQSKRLDGMKVAVQGLGNVGKNLCRHLHEHDVQLFVSDVDPIKAEEVKRLFGATVVEPTEIYSLDVDIFAPCALGGILNSHTIPFLQASIIAGAANNQLENEQLHSQMLAKKGILYSPDYVINAGGLINVYNEMAGYDEEKAFKQVHNIYDTLLAIFEIAKEQGVTTNDAARRLAEDRINNSKRSKSKAIAA fold2_MD_idx004368 test +l-2,4-diaminobutanoate O=C(CO)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MYQDLIRNELNEAAETLANFLKDDANIHAIQRAAVLLADSFKAGGKVLSCGNGGSHCDAMHFAEELTGRYRENRPGYPAIAISDVSHISCVGNDFGFNDIFSRYVEAVGREGDVLLGISTSGNSANVIKAIAAAREKGMKVITLTGKDGGKMAGTADIEIRVPHFGYADRIQEIHIKVIHILIQLIEKEMVK fold2_WT_idx004368 test +l-histidine OC1OC[C@H](O)[C@H](O)[C@H]1O MLNTENYEFWFVTGSQSLYGEETLRSVEKDAKEIVEKLNASHQLPYPIVFKLVATTADNITKVMKEANYNDHVAGVITWMHTFSPAKNWIRGTKLLQKPLLHLATQFLNKIPYDTIDFDYMNLNQSAHGDREYAFINARLRKNNKIISGYWGDEDVQKAMAKWMDVAVAYNESFKIKVVTFADKMRNVAVTDGDKVEAQIKFGWTVDYWGVGDLVAEVNAVSEADIDAKYADLQKEYDFVEGQNTPEKFEHNVKYQIREYFGLKKFMDDRGYTAFTTNFEDLVGLEQLPGLAAQLLMAEGYGFAGEGDWKTAALDRLLKIMAHNEKTVFMEDYTLDLRQGHEAILGSHMLEVDPSIASDKPRVEVHPLDIGDKDDPARLVFTGMQGDAVDVTMADYGDEFKLMSYDVRGNKPEADTPHLPVAKQLWTPKQGLREGAVGWLTVGGGHHTVLSFAVDSEQLQDLSHLFDLTYVNIK fold2_WT_idx004371 test +l-norleucine OC1OC[C@@H](O)[C@H](O)[C@H]1O RHAGSAHTF fold2_WT_idx004375 test +l-leucine OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MAYFNDIAPIKYEGTKTKNMFAFRHYNPEEVVAGKTMEEQLHFALAFWHTITMDGSDPFGGATMERPWDLEGGSELDRAHRRVDAFFEIAEKLGVKYYCFHDIDIAPTGNSLKEFYANLDEITDHLLEKQKATGIKLLWNTANMFSNPRYMNGVSTSNRAEVFAYGAAQVKKGLELSKKLGGENYVFWGGREGYESLLNTDRGLEMDHMAKFFHLAIDYAKSINHLPIFLIEPKPKEPMTHQYDFDAATALAFLQKYDLDKYFKLNLETNHAWLVGHTFEHELNTARTFNALGSIDANQGNYLLGWDTDEFPTLVIDITLAMHQILLNGGLGKGGINFDAKVRRTSFKAEDLILAHIAGMDTYARALKGAAAIIEDKFLSDIVDERYTSYKNTEVGQSIENGTATFESLAAFALEHGDDIELDSNHLEYIKSVLNDYLV fold2_WT_idx004385 test +l-phenylalanine CCC[C@H](N)C(=O)O MRDVFEMMDRYGHEQVIFCRHPQTGLKAIIALHNTTAGPALGGCRMIPYASTDEALEDVLRLSKGMTYKCSLADVDFGGGKMVIIGDPKKDKSPELFRVIGRFVGGLNGRFYTGTDMGTNPEDMSIIYQESKSFAGLPKSYGGKGDTSIPTALGVFHGMRATARFLWGTDQLKGRVVAIQGVGKVGERLLQLLVEVGAYCKIADIDSVRCEQLKEKYGDKVQLVDVNRIHKESCDIFSPCAKGGVVNDDTIDEFRCLAIVGSANNQLVEDRHGALLQKRSICYAPDYLVNAGGLIQVADELEGFHEERVLAKTEAIYDMVLDIFHRAKNENITTCEAADRIVMERLKKLTDIRRILLEDPRNSARR fold2_MD_idx004386 test +l-phenylalanine OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MTEEYWKGVDKIQYVGHQDKKSGLGFQYYNPEEEIMGKKMKDWLRFAVAYWHTFDQRLVDPFGDGTAQRPYDKYTDPMDLALAKVDAAFEFYQKLGVDYLCFHDRDLAPEGDTLRETNANLDKVVDKIVEYQKTSGMKVLWNTSNMFTNPRFVEGAATSPYADVFAYSAAQLKHSLEIGKRVGSENYVFWGGREGYESLWNTNMKQEQEHAAKIFHMAKDYANEIGFDAQMLLEPKPKEPTTHQYDFDAATTIAFMKEYDLDKDFKLNLEGNHANLAGHTYQHEIRVAREAGLLGSLDANQGDKLIGWDIDEYPSNLYETTAAMYEVVENGSIGPRGGLNFDAKPRRSAFAPEDLFLGHIVGMDSFAAGLRVAAAMKQDGFLDNLKADRYSSYKSGVGADIESGKADLKSLEAYAIDKPQSELIAATHSDHLEEIKDTINHYIIDTLSK fold2_WT_idx004386 test +l-lysine N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MTVDEQVSNYYDMLLKRNAGEPEFHQAVAEVLESLKIVLEKDPHYADYGLIQRLCEPERQLIFRVPWVDDQGQVHVNRGFRVQFNSALGPYKGGLRFHPSVNLGIVKFLGFEQIFKNSLTGLPIGGGKGGSDFDPKGKSDLEIMRFCQSFMTELHRHIGEYRDVPAGDIGVGGREIGYLFGHYRRMANQHESGVLTGKGLTWGGSLVRTEATGYGCVYFVSEMIKAKGESISGQKIIVSGSGNVATYAIEKAQELGATVIGFSDSSGWVHTPNGVDVAKLREIKEVRRAAVSVYADEVDGATYHTDGSIWDLKCDIALPCATQNELNGENAKTLADNGCRFVAEGANMPSTPEAVEVFRERDIRFGPGKAANAGGVATSALEMQQNASRDSWSFEYTDERLQVIMKNIFKTCAETAAEYGHENDYVVGANIAGFKKVADAMLAQGVI fold2_MD_idx004391 test +l-leucine OCC1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O MAYFPNVSKITYSGKQLKSGLSFNHYNPKELVGGKTMEEQLRFSVAFWHTFTESGTDPFGAGSKIRPWDRFTGMDLAKARVEAAFEFFEKLGNPYFCFHDRDIAPEGDTLRETNKNLDVIVAMIKDYMKTSKVKLLWNTANMFTNPRFVHGAASSCNADVFAYAAAQVKKGLEVGKELGAENYVFWGGREGYETLLNTDLKLEQDNLARFFHMAVDYAKEIGFDAQFLLEPKPKEPTKHQYDFDAATTIAFLKTYDLDQHFKLNLEANHATLAGHTFEHEIRVARTHGLLGSLDANQGDPLLGWDTDEFPTDLYSTTLAMYEVLKNGGLGRGGLNFDAKTRRASFTDEDLFYAHIAGMDSFALGLKVANRLIEDRVFDAFIEERYSSYKEGIGADIVSGKADFKSLENYILDKKEIINQSGRLEQLKNTLNHYIVQEAYQSVNA fold2_WT_idx004392 test +l-isoleucine O[C@@H]1[C@@H](O)[C@@H](O)OC[C@H]1O GVTFHDDDLIPF fold2_WT_idx004393 test +d-alanine CC(C)CC(=O)C(=O)O MTLEIFEYLEKYDYEQVVFCQDKESGLKAIIAIHDTTLGPALGGMRMWTYDSEEAAIEDALRLAKGMTYKNAAAGLNLGGAKTVIIGDPRKDKSEAMFRALGRYIQGLNGRYITAEDVGTTVDDMDIIHEETDFVTGISPSFGSSGNPSPVTAYGVYRGMKAAAKEAFGTDNLEGKVIAVQGVGNVAYHLCKHLHAEGAKLIVTDINKEAVQRAVEEFGASAVEPNEIYGVECDIYAPCALGATVNDETIPQLKAKVIAGSANNQLKEDRHGDIIHEMGIVYAPDYVINAGGVINVADELYGYNRERALKRVESIYDTIAKVIEISKRDGIATYVAADRLAEERIASLKNSRSTYLRNGHDIISRR fold2_MD_idx004404 test +d-alanine O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MKKIAFGCDHVGFILKHEIVAHLVERGVEVIDKGTWSSERTDYPHYASQVALAVAGGEVDGGILICGTGVGISIAANKFAGIRAVVCSEPYSAQLSRQHNDTNVLAFGSRVVGLELAKMIVDAWLGAQYEGGRHQQRVEAITAIEQRRN fold2_WT_idx004410 test +o2 O=C([O-])/C=C\C=C(\[O-])C(=O)O MPIAQIHILEGRSDEQKETLIREVSEAISRSLDAPLTSVRVIITEMAKGHFGIGGELASKVRR fold2_WT_idx004426 test +o2 CC[C@H](C)[C@H](N)C(=O)O MELFKYMETYDYEQVLFCQDKESGLKAIIAIHDTTLGPALGGTRMWMYNSEEEALEDALRLARGMTYKNAAAGLNLGGGKTVIIGDPRKDKNEAMFRAFGRFIQGLNGRYITAEDVGTTVADMDIIYQETDYVTGISPEFGSSGNPSPATAYGVYRGMKAAAKEAFGSDSLEGKVVAVQGVGNVAYHLCRHLHEEGAKLIVTDINKEVVARAVEEFGAKAVDPNDIYGVECDIFAPCALGGIINDQTIPQLKAKVIAGSADNQLKEPRHGDIIHEMGIVYAPDYVINAGGLINVADELYGYNRERAMKKIEQIYDNIEKVFAIAKRDNIPTYVAADRMAEERIETMRKARSPFLQNGHHILSRRRAR fold2_MD_idx004427 test +o2 C=C/C=C(/O)C(=O)O MPFAQIYLLEGRTEDQKRAVIEKVTAALVEALDAPQANVRVWIHDMPKENWGIAGKSAKDLGR fold2_WT_idx004427 test +d-alanine CC(C)CC(=O)C(=O)O MELFKYMETYDYEQVLFCQDKESGLKAIIAIHDTTLGPALGGTRMWMYNSEEEALEDALRLARGMTYKNAAAGLNLGGGKTVIIGDPRKDKNEAMFRAFGRFIQGLNGRYITAEDVGTTVADMDIIYQETDYVTGISPEFGSSGNPSPATAYGVYRGMKAAAKEAFGSDSLEGKVVAVQGVGNVAYHLCRHLHEEGAKLIVTDINKEVVARAVEEFGAKAVDPNDIYGVECDIFAPCALGGIINDQTIPQLKAKVIAGSADNQLKEPRHGDIIHEMGIVYAPDYVINAGGLINVADELYGYNRERAMKKIEQIYDNIEKVFAIAKRDNIPTYVAADRMAEERIETMRKARSPFLQNGHHILSRRRAR fold2_MD_idx004430 test +d-methionine N[C@H](CC(=O)O)C(=O)O MPPSDPIIVLGAGVIGLTTAVRLLEAHLGANVHILADHWPSDALDAQYASTIAGAHHLSFADDGDARQRRWDMRTFDVLYDEWKAVGERTGLMALTQTEMWEGATSHLAVYEGNPDFRVLDPRTAPCSNITHMVSFTSLTIAPTVYLAALEARVRDLGAKLHRAHVPSLGALRTDPALLALYTRPPAAVFVCAGLGARHLVPAPEAAALFPTRGQVVVVRAPWMRAGFTRQVGSLGGGEGGTETYIIPRCNGEVVLGGTMEQGDWTPYPRDETVTDILTRALQICPDIAPPYARSWPKDDQVAALRSIVVRDAVGFRPSRAGGARVALASAAGMRVVYNYGHGGAGWQSCWGCAEDAVALWAGGAGGARL fold2_MD_idx004436 test +d-alanine O=C([O-])COP(=O)([O-])[O-] MAAYRLVLVRHGESAWNLENRFCGWYDADLSPAGQQEARRGGEALRDAGYEFDICFTSVQKRAIRTLWNVLDAIDQMWLPVVRTWRLNERHYGALTGLNKAETAAKHGEAQVKIWRRSFDIPPPPMQSDHPFFSTISKDRRYADLTEDQLPTCESLKDTIARALPFWNEEIVPQIKEGKRVLIAAHGNSLRGIVKHLEGMSEEAIMELNLPTGIPIVYELDKNLKPIKPMQFLGDEETVRKAMEAVAAQGKVKK fold2_WT_idx004446 test +fad CC1CCc2ccccc2N1 MCRSRQAARSKREESALTHLNTYESVTPDPDVDVIIIGAGISGSAAAKALHDQGASVLVVEANDRIGGRTWTEQEGAPGGPIDYGGMFIGETHTHLIELGTSLGLEMTPSGKPGDDTYIVAGNVLRAPDDQLDPNLPFVPEFLSSLKALDELADSVGWDQPWASPNAAALDSKTVATWLAETIESEEVRRLHTVIVNTTLGADPYEVSLLYWAYYVSECEGIQSLMGTRDGAQWAWWFGGAAQVSWRIADAIGRDKFLLEWPVDRIEHDESGVTLFSGQRSLRARHIVIAMSPLAANQIRFEPALPTSRAQLQARAPMGRYYKVQARYPSSFWVEQGYSGALLDTEDVGVFLLDGTKPTDTLATLIGFIGGSNYDRWAAHTPQERERAFLDLLVKAFGPQAADPSYFHETDWTQQEWAKGGPVTYMPPGVLANFGAALRDPVGKVHFAGTEASFQWSGYMEGGVRAGQKAAAAIAEELERTANKGALV fold2_MD_idx004459 test +d-histidine O=P([O-])([O-])OC[C@H]1O[C@H](OP(=O)([O-])[O-])[C@@H](O)[C@@H](O)[C@@H]1O MAVTAQAARRKERVLCLFDVDGTLTPARQKIDPEVAAFLQKLRSRVQIGVVGGSDYCKIAEQLGDGDEVIEKFDYVFAENGTVQYKHGRLLSKQTIQNHLGEELLQDLINFCLSYMALLRLPKKRGTFIEFRNGMLNISPIGRSCTLEERIEFSELDKKEKIREKFVEALKTEFAGKGLRFSRGGMISFDVFPEGWDKRYCLDSLDQDSFDTIHFFGNETSPGGNDFEIFADPRTVGHSVVSPQDTVQRCREIFFPETAHEA fold2_WT_idx004462 test +serotonin NC1CCCCC1 MCRSRQAARSKREESALTHLNTYESVTPDPDVDVIIIGAGISGSAAAKALHDQGASVLVVEANDRIGGRTWTEQEGAPGGPIDYGGMFIGETHTHLIELGTSLGLEMTPSGKPGDDTYIVAGNVLRAPDDQLDPNLPFVPEFLSSLKALDELADSVGWDQPWASPNAAALDSKTVATWLAETIESEEVRRLHTVIVNTLLGADPYEVSLLYWAYYVSECEGIQSLAGTRDGAQWAWWFGGAAQVSWRIADAIGRDKFLLEWPVDRIEHDESGVTLFSGQRSLRARHIVIAMSPLAANQIRFEPALPTSRAQLQARAPMGRYYKVQARYPSSFWVEQGYSGALLDTEDVGVFLLDGTKPTDTLATLIGFIGGSNYDRWAAHTPQERERAFLDLLVKAFGPQAADPSYFHETDWTQQEWAKGGPVTYMPPGVLANFGAALRDPVGKVHFAGTEASFQWSGYMEGGVRAGQKAAAAIAEELERTANKGALV fold2_MD_idx004465 test +riboflavin-5-phosphate O=C(O)Nc1cncn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O MSSRNNPARVAIVMGSKSDWATMQFAAEIFEILNVPHHVEVVSAHRTPDKLFSFAESAEENGYQVIIAGAGGAAHLPGMIAAKTLVPVLGVPVQSAALSGVDSLYSIVQMPRGIPVGTLAIGKAGAANAALLAAQILATHDKELHQRLNDWRKAQTDEVLENPDPRGAA fold2_WT_idx004474 test +methylamine NCC(=O)O MKRHYEAVVIGGGIIGSAIAYYLAKENKNTALFESGTMGGRTTSAAAGMLSAHRECEERDAFFDFAMHSQRLYKGLGEELYALSGVDIRQHNGGMFKLAFSEEDVLQLRQMDDLDSVSWYSKEEVLEKEPYASGDIFGASFIQDDVHVEPYFVCKAYVKAAKMLGAEIFEHTPVLHVERDGEALFIKTPSGDVWANHVVVASGVWSGMFFKQLGLNNAFLPVKGECLSVWNDDIPLTKTLYHDACYIVPRKSGRLVVGATMKPGDWSETPDLGGLESVMKKAKTMLPAIQNMKVDRFWAGLRPGTKDGKPYIGRHPEDSRILFAAGHFRNGILLAPATGALISDLIMNKEVNQDWLHAFRIDRKEAVQI fold2_MD_idx004475 test +methylamine C[C@H](C(=O)O)C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MLRAKNQLFLLSPHYLRQVKESSGSRLIQQRLLHQQQPLHPEWAALAKKQLKGKNPEDLIWHTPEGISIKPLYSKRDTMDLPEELPGVKPFTRGPYPTMYTFRPWTIRQYAGFSTVEESNKFYKDNIKAGQQGLSVAFDLATHRGYDSDNPRVRGDVGMAGVAIDTVEDTKILFDGIPLEKMSVSMTMNGAVIPVLANFIVTGEEQGVPKEKLTGTIQNDILKEFMVRNTYIFPPEPSMKIIADIFEYTAKHMPKFNSISISGYHMQEAGADAILELAYTLADGLEYSRTGLQAGLTIDEFAPRLSFFWGIGMNFYMEIAKMRAGRRLWAHLIEKMFQPKNSKSLLLRAHCQTSGWSLTEQDPYNNIVRTAIEAMAAVFGGTQSLHTNSFDEALGLPTVKSARIARNTQIIIQEESGIPKVADPWGGSYMMECLTNDVYDAALKLINEIEEMGGMAKAVAEGIPKLRIEECAARRQARIDSGSEVIVGVNKYQLEKEDAVEVLAIDNTSVRNRQIEKLKKIKSSRDQALAERCLAALTECAASGDGNILALAVDASRARCTVGEITDALKKVFGEHKANDRMVSGAYRQEFGESKEITSAIKRVHKFMEREGRRPRLLVAKMGQDGHDRGAKVIATGFADLGFDVDIGPLFQTPREVAQQAVDADVHAVGISTLAAGHKTLVPELIKELNSLGRPDILVMCGGVIPPQDYEFLFEVGVSNVFGPGTRIPKAAVQVLDDIEKCLEKKQQSV fold2_WT_idx004475 test +5,10-methylenetetrahydrofolate O=C([O-])/C=C\C(Cl)=C/C(=O)[O-] MTQAKIESIETILVDLPTVRPHKLAMHTISQQTLVIIRLRCSDGIEGLGESTTVGGLSYANESPESIKTNIDVHLAPALIGMDASNFNAAMQRLDRIAKGNTFAKSGLESALLDAQGKRQGVAVSQLLGGRVRDSLEVGWVLASGNTARDIAEAEHFLDVRRHRIFKVKIGANPLEQDLKHVVAIKQALGDRASVRVDVNQYWDEAQAIRGCQVLGDNGIDLIEQPISRINRAGQVRLNQRSLAPIMADESIESVEDAFSLAADGAASVFALKIAKNGGPRAVLRTAQIAESAGIALYGATMLEGAIGTLASAHAFLTLKKLAWGTELFGPLLLTEEIVNEAPVYRDFELHVPNTPGLGVSLDEERLALFRRR fold2_WT_idx004484 test +menadione O=C(O)CNCP(=O)(O)O MKRHYEAVVIGGGIIGSAIAYYLAKENKNTALFESGTMGGRTTSAAAGMLSAHRECEERDAFFDFAMHSQRLYKGLGEELYALSGVDIRQHNGGMFKLAFSEEDVLQLRQMDDLDSVSWYSKEEVLEKEPYASGDIFGASFIQDDVHVEPYFVCKAYVKAAKMLGAEIFEHTPVLHVERDGEALFIKTPSGDVWANHVVVASGVWSGMFFKQLGLNNAFLPVKGECLSVWNDDIPLTKTLYHDHCYIVPRKSGRLVVGATMKPGDWSETPDLGGLESVMKKAKTMLPAIQNMKVDRFWAGLRPGTKDGKPYIGRHPEDSRILFAAGHFRNGILLAPATGALISDLIMNKEVNQDWLHAFRIDRKEAVQI fold2_MD_idx004485 test +nadph O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MFIESFKVESPNVKYTENEIHSVYDYQTTELVHENKNGAFQWTVKPKTVKYEFKTDTHVPKLGVMLVGWGGNNGSTLTAGVIANREGISWATKEKVQQANYFGSLTQASSIRVGSFNGEEIYAPFKSLLPMVNPEEIVFGGWDISDMNLADAMARAKVLDIDLQKQMRPFMEHMVPLPGIFDPDFIAANQGSRANHVIKGTKKQQLEQVIKDIREFKEKNKVDKVVVLWTANTERYSNVVVGLNDTTENLMSSLDKDEAEISPSTLYAIACVLENVPFINGSPQNTFVPGLIELAIKRNCLIGGDDFKSGQTKMKSVLVDFLVGAGIKPTSIVSYNHLGNNDGMNLSAPQTFRSKEISKSNVVDDMVGSNGILYEPGEHPDHVVVIKYVPCVGDSKRAMDEYTSEIFMGGKNTIVMHNTCEDSLLAAPIILDLVLLAELTTRIQFMSENEGKFHSFHPVATLLSYLSKAPLVPPGTPVVNALSKQRAMLENVLRACVGLAPENNMILEYK fold2_WT_idx004493 test +dihydrofolate O=C(O)CNCP(=O)(O)O MCKKYDVAIIGGGVIGSSVAHFLAERGHKVAIVEKQSIASEASKAAAGLLRVQAEWDAYGPLFELARESRAIFPQLAAVLREKTGVDIGYEEKGIYRIAQNEDEKERILHIMDWQQKAGEDSYFLTGDHVREREPYLSESIIGAVYYPKDGHVIAPELTKAFAHSAAISGADIYEQTEVFDIRIENNKVTGVITSEGIVTCEKVVIAGGSWSTKLLSYFHRDWGTYPVKGEVVAVRSRKQLLKAPIFQERFYITPKRGGRYVIGATMKPHTFNKTVQPESITSLLERAYTILPALKEAEWESTWAGLRPQSNHEAPYMGEHEEIKGLYTCTGHYRNGILLSPISGQYMADLIEGKQENHLLDSLLSRRV fold2_MD_idx004497 test +nadph Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MNSPGGRGKKKGSGGASNPVPPRPPPPCLAPAPPAAGPAPPPESPHKRNLYYFSYPLFVGFALLRLVAFHLGLLFVWLCQRFSRALMAAKRSSGAAPAPASASAPAPVPGGEAERVRVFHKQAFEYISIALRIDEDEKAGQKEQAVEWYKKGIEELEKGIAVIVTGQGEQCERARRLQAKMMTNLVMAKDRLQLLEKMQPVLPFSKSQTDVYNDSTNLACRNGHLQSESGAVPKRKDPLTHTSNSLPRSKTVMKTGSAGLSGHHRAPSYSGLSMVSGVKQGSGPAPTTHKGTPKTNRTNKPSTPTTATRKKKDLKNFRNVDSNLANLIMNEIVDNGTAVKFDDIAGQDLAKQALQEIVILPSLRPELFTGLRAPARGLLLFGPPGNGKTMLAKAVAAESNATFFNISAASLTSKYVGEGEKLVRALFAVARELQPSIIFIDEVDSLLCERREGEHDASRRLKTEFLIEFDGVQSAGDDRVLVMGATNRPQELDEAVLRRFIKRVYVSLPNEETRLLLLKNLLCKQGSPLTQKELAQLARMTDGYSGSDLTALAKDAALGPIRELKPEQVKNMSASEMRNIRLSDFTESLKKIKRSVSPQTLEAYIRWNKDFGDTTV fold2_WT_idx004500 test +nadph O=C(O)CNCP(=O)(O)O MCKKYDVAIIGGGVIGSSVAHFLAERGHKVAIVEKQSIASEASKAAAGLLGVQAEWDAYDPLFELARESRAIFPQLAAVLREKTGVDIGYEEKGIYRIAQNEDEKERILHIMDWQQKTGEDSYFLTGDHVREKEPYLSESIIGAVYYPKDGHVIAPELTKAFAHSAAISGADIYEQTEVFDIRIENNKVTGVITSEGIVTCEKVVIAGGSWSTKLLSYFHRDWGTYPVKGEVVAVRSRKQLLKAPIFQERFYITPKRGGRYVIGATMKPHTFNKTVQPESITSILERAYTILPALKEAEWESTWAGLRPQSNHEAPYMGEHEEIKGLYTCTGHYRRGILLSPISGQYMADLIEGKQENHLLDSLLSRRV fold2_MD_idx004502 test +nadph NCC(=O)O MCKKYDVAIIGGGVIGSSVAHFLAERGHKVAIVEKQSIASEASKAAAGLLGVQAEWDAYDPLFELARESRAIFPQLAAVLREKTGVDIGYEEKGIYRIAQNEDEKERILHIMDWQQKTGEDSYFLTGDHVREKEPYLSESIIGAVYYPKDGHVIAPELTKAFAHSAAISGADIYEQTEVFDIRIENNKVTGVITSEGIVTCEKVVIAGGSWSTKLLSYFHRDWGTYPVKGEVVAVRSRKQLLKAPIFQERFYITPKRGGRYVIGATMKPHTFNKTVQPESITSILERAYTILPALKEAEWESTWAGLRPQSNHEAPYMGEHEEIKGLYTCTGHYRGGILLSPISGQYMADLIEGKQENHLLDSLLSRRV fold2_MD_idx004503 test +dihydrofolate N[C@@H](CS)C(=O)O MRLSRFFLPILKENPKEAEIVSHRLMLRAGMLRQEAAGIYAWLPLGHRVLKKIEQIVREEQNRAGAIELLMPTLQLADLWRESGRYDAYGPEMLRIADRHKRELLYGPTNEEMITEIFRAYIKSYKSLPLNLYHIQWKFRDEQRPRFGVMRGREFLMKDAYSFDVDEAGARKSYNKMFVAYLRTFARMGLKAIPMRAETGPIGGDLSHEFIVLAETGESGVYIDRDVLNLPVPDENVDYDGDLTPIIKQWTSVYAATEDVHEPARYESEVPEANRLNTRGIEVGQIFYFGTKYSDSMKANVTGPDGTDAPIHGGSYGVGVSRLLGAIIEACHDDNGIIWPEAVAPFRVTILNLKQGDAATDAACDQLYRELSAKGVDVLYDDTDQRAGAKFATADLIGIPWQIHVGPRGLAEGKVELKRRSDGARENLALADVVARLT fold2_WT_idx004516 test +nadph NCCCC[C@H](N)C(=O)O MALSVHPSIGVARLGNANTDNFVLNPMEIGGLPYEHDVDLKPTTTVVNFKDEAGCIRRQGQVFKVFGASNEELTLDSPNVKNIEWTVHLANKKAAWYEFRELNGNLLYGRDNSYSARGVPWRNASKTASSERQSLIIDLGPRSVSGVMATVEISINNIPETYLHPSYPSGELLQGSKHFESLGTLRTDSQGRLIVLGGYGFAGGNTDLSGYGGGDDWYDDISDGSVTCVVTYSDDSSETSTAWMVVGSPDFAPEIVNISTLSDTCFDVGVRNFDLVPDMYDSATGHYKSDYVANFDRDILPIIQRISQYQWVSNVQSMSGFFSFQFDYRDGSAANKANRMKYYNYFRQLDNKVIGDYDQPQQVLMSSEVEGDILPLMPMNSGSNSVSSSNFYDLTDNVVEKFLALDATQLFLLGQWAEGEFTAGPADDYPVSDMDTASIGNCVGLPMAPGIEMTWSLQNPVIYKDAYQIKHYQDKAYFDVNGLTPERDECEEETGCEPGDLTKRMACPWQADFFNCTIQTVNFSEPSVNKASQTETVTSRTHYEWGNLPAGVSVPDQSSVSATKNVDEKVPLPPAYYSYWWPPQSPWDVLTGELDTEGQLHSHLPAGQQINYARGINSYSQMVEHWSALAFIRDRNQNNDGFPFFTETERNHELFDFKEVLVGQVTGNSEDNETSLPVFFINANKESLEGKGTKKGKLMASYFEERAFSKVRSSNIRPRSGTRMRG fold2_MD_idx004520 test +nadph N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MTKPIVFSGAQPSGELTIGNYMGALRQWVNMQDDYHCIYCIVDQHAITVRQDAQKLRKATLDTLALYLACGIDPEKSTIFVQSHVPEHAQLGWALNCYTYFGELSRMTQFKDKSARYAENINAGLFDYPVLMAADILLYQTNLVPVGEDQKQHLELSRDIAQRFNALYGEIFKVPEPFIPKSGARVMSLLEPTKKMSKSDDNRNNVIGLLEDPKSVVKKIKRAVTDSDEPPVVRYDVQNKAGVSNLLDILSAVTGQSIPELEKQFEGKMYGHLKGEVADAVSGMLTELQERYHRFRNDEAFLQQVMKDGAEKASAHASRTLKAVYEAIGFVAKP fold2_WT_idx004539 test +nadph N[C@@H](Cc1cnc[nH]1)C(=O)O MAKNIQAIRGMNDYLPGETAIWQRIEGTLKNVLGSYGYSEIRLPIVEQTPLFKRAIGEVTDVVEKEMYTFEDRNGDSLTLRPEGTAGCVRAGIEHGLLYNQEQRLWYIGPMFRHERPQKGRYRQFHQLGCEVFGLQGPDIDAELIMLTARWWRALGISEHVTLELNSIGSLEARANYRDALVAFLEQHKEKLDEDCKRRMYTNPLRVLDSKNPEVQALLNDAPALGDYLDEESREHFAGLCKLLESAGIAYTVNQRLVRGLDYYNRTVFEWVTNSLGSQGTVCAGGRYDGLVEQLGGRATPAVGFAMGLERLVLLVQAVNPEFKADPVVDIYLVASGADTQSAAMALAERLRDELPGVKLMTNHGGGNFKKQFARADKWGARVAVVLGESEVANGTAVVKDLRSGEQTAVAQDSVAAHLRTLLG fold2_WT_idx004542 test +1-pyrroline-2-carboxylate NCCCC[C@H](N)C(=O)O MAAVQAAEVKVDGSEPKLSKNELKRRLKAEKKVAEKEAKQKELSEKQLSQATAAATNHTTDNGVGPEEESVDPNQYYKIRSQAIHQLKVNGEDPYPHKFHVDISLTDFIQKYSHLQPGDHLTDITLKVAGRIHAKRASGGKLIFYDLRGEGVKLQVMANSRNYKSEEEFIHINNKLRRGDIIGVQGNPGKTKKGELSIIPYEITLLSPCLHMLPHLHFGLKDKETRYRQRYLDLILNDFVRQKFIIRSKIITYIRSFLDELGFLEIETPMMNIIPGGAVAKPFITYHNELDMNLYMRIAPELYHKMLVVGGIDRVYEIGRQFRNEGIDLTHNPEFTTCEFYMAYADYHDLMEITEKMVSGMVKHITGSYKVTYHPDGPEGQAYDVDFTPPFRRINMVEELEKALGMKLPETNLFETEETRKILDDICVAKAVECPPPRTTARLLDKLVGEFLEVTCINPTFICDHPQIMSPLAKWHRSKEGLTERFELFVMKKEICNAYTELNDPMRQRQLFEEQAKAKAAGDDEAMFIDENFCTALEYGLPPTAGWGMGIDRVAMFLTDSNNIKEVLLFPAMKPEDKKENVATTDTLESTTVGTSV fold2_WT_idx004555 test +nadh Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MEKTYNPQDIEQPLYEHWEKQGYFKPNGDESQESFCIMIPPPNVTGSLHMGHAFQQTIMDTMIRYQRMQGKNTLWQVGTDHAGIATQMVVERKIAAEEGKTRHDYGREAFIDKIWEWKAESGGTITRQMRRLGNSVDWERERFTMDEGLSNAVKEVFVRLYKEDLIYRGKRLVNWDPKLRTAISDLEVENRESKGSMWHIRYPLADGAKTADGKDYLVVATTRPETLLGDTGVAVNPEDPRYKDLIGKYVILPLVNRRIPIVGDEHADMEKGTGCVKITPAHDFNDYEVGKRHALPMINILTFDGDIRESAQVFDTKGNESDVYSSEIPAEFQKLERFAARKAVVAAVDALGLLEEIKPHDLTVPYGDRGGVVIEPMLTDQWYVRADVLAKPAVEAVENGDIQFVPKQYENMYFSWMRDIQDWCISRQLWWGHRIPAWYDEAGNVYVGRNEDEVRKENNLGADVVLRQDEDVLDTWFSSALWTFSTLGWPENTDALRQFHPTSVMVSGFDIIFFWIARMIMMTMHFIKDENGKPQVPFHTVYMTGLIRDDEGQKMSKSKGNVIDPLDMVDGISLPELLEKRTGNMMQPQLADKIRKRTEKQFPNGIEPHGTDALRFTLAALASTGRDINWDMKRLEGYRNFCNKLWNASRFVLMNTEGQDCGFNGGEMTLSLADRWILAEFNQTIKAYREALDSFRFDIAAGILYEFTWNQFCDWYLELTKPVMNGGTEAELRGTRHTLVTVLEGLLRLAHPIIPFITETIWQRVKVLCGITADTIMLQPFPQYDASQVDEAALADTEWLKQAIVAVRNIRAEMNIAPGKPLELLLRGCSADAERRVNENRGFLQTLARLESITVLPADDKGPVSVTKIIDGAELLIPMAGLINKEDELARLAKEVAKIEGEISRIENKLANEGFVARAPEAVIAKEREKLEGYAEAKAKLIEQQAVIAAL fold2_WT_idx004557 test +n6-(l-1,3-dicarboxypropyl)-l-lysine N[C@H](Cc1ccccc1)C(=O)O MRVVVIGAGVIGLSTALCIHERYHSVLQPLDVKVYADRFTPFTTTDVAAGLWQPYTSEPSNPQEANWNQQTFNYLLSHIGSPNAANMGLTPVSGYNLFREAVPDPYWKDMVLGFRKLTPRELDMFPDYRYGWFNTSLILEGRKYLQWLTERLTERGVKFFLRKVESFEEVARGGADVIINCTGVWAGVLQPDPLLQPGRGQIIKVDAPWLKNFIITHDLERGIYNSPFIIPGLQAVTLGGTFQVGNWNEINNIQDHNTIWEGCCRLEPTLKDAKIVGEYTGFRPVRPQVRLEREQLRFGSSNTEVIHNYGHGGYGLTIHWGCALEVAKLFGKVLEERNLLTMPPSHL fold2_MD_idx004565 test +2-oxoglutarate CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MDRVAKAREIIEKAKAENRPLVEPEAKEILKLYGIPVPEFKVARNEEEAVKFSGEIGYPVVMKIVSPQIIHKSDAGGVKINIKNDEEAREAFRTIMQNARNYKPDADLWGVIIYRMLPLGREVIVGMIRDPQFGPAVMFGLGGIFVEILKDVSFRVAPITKEDALEMIREIKAYPILAGARGEKPVNIEALADIIVKVGELALELPEIKEIDINPIFAYEDSAIAVDARMIL fold2_WT_idx004567 test +2,3-dimethoxy-5-methyl-1,4-benzoquinone CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)Cc1ccccc1 MKGEALKIIEEVLAQGRTAMVEYEAKQVLKAYGLPVPEEKLAKTLDEALKYAEEIGYPVAMKLMSPQILHKSDAKVVMLNIKSPEELKKKWEEIHENARKYRPDAEIFGVLIAPMLKPGREVIIGVTEDPQFGHAIMFGLGGIFVEILKDVTFRIIPITEKDARKMITEIKAYPILAGARGEEPADIEAIVDMLLKVSKLVDDLKDYIKEMDLNPVFVYRKGEGAVVVDARIILKG fold2_WT_idx004582 test +nadh CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS MKGEALKIIEEVLAQGRTAMVEYEAKQVLKAYGLPVPEEKLAKTLDEALKYAEEIGYPVAMKLMSPQILHKSDAKVVMLNIKSPEELKKKWEEIHENARKYRPDAEIFGVLIAPMLKPGREVIIGVTEDPQFGHAIMFGLGGIFVEILKDVTFRIIPITEKDARKMITEIKAYPILAGARGEEPADIEAIVDMLLKVSKLVDDLKDYIKEMDLNPVFVYRKGEGAVVVDARIILKG fold2_WT_idx004584 test +nadh N=C(N)NCCC[C@@H](N)C(=O)O MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSRAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL fold2_MD_idx004587 test +nadh CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS MFMRYIMVEEQTLKTGSQELEEKADYNMRYYAHLMKLSKEKPAEFWGSLAQDLLDWYEPWKETMRQEDPMTRWFIGGKINASYNAVDRHLNGPRKFKAAVIWESELGERKIVTYQDMFYEVNRWANALRSLGVGKGDRVTIYMPLTPEGIAAMLASARIGAIHSVIFAGFGSQAIADRVEDAKAKVVITADAYPRRGKVVELKKTVDEALNSLGERSPVQHVLVYRRMKTDVNMKEGRDVFFDEVGKYRYVEPERMDSNDPLFILYTSGTTGKPKGIMHSTGGYLTGTAVMLLWSYGLSQENDVLFNTSDIGWIVGHSYITYSPLIMGRTVVIYESAPDYPYPDKWAEIIERYRATTFGTSATALRYFMKYGDEYVKNHDLSSIRIIVTNGEVLNYSPWKWGLEVLGGGKVFMSHQWWQTETGAPNLGYLPGIIYMPMKSGPASGFPLPGNFVEVLDENGNPSAPRVRGYLVMRPPFPPNMMMGMWNDNGERLKKTYFSKFGSLYYPGDFAMVDEDGYIWVLGRADETLKIAAHRIGAGEVESAITSHPSVAEAAVIGVPDSVKGEEVHAFVVLKQGYAPSSELAKDIQSHVRKVMGPIVSPQIHFVDKLPKTRSGKVMRRVIKAVMMGSSAGDLTTIEDEASMDEIKKAVEELKKELKTS fold2_WT_idx004608 test +nadh NCC(=O)O MNIAVLPNSPDTAPQIADPLDHLADKLFHSMGSDGVYARTALYESIVERLAALITSHREAGTEALRFPPVMSRAQLEKSGYLKSFPNLLGCVCGLHGTEREINAAVSRFDAGGDWTTSLSPADLVLSPAACYPVYPIAASRGPLPKGGLRFDVAADCFRREPSKHLDRLQSFRMREYVCIGTPDDVSDFRERWMVRAQAIARDLGLTFRVDYASDPFFGRVGQMKAVSQKQQQLKFELLIPLRSEEQPTACMSFNYHREHFGTTWGIQDANGEPAHTGCVAFGMDRLAVAMFHTHGTDLSAWPAKVRDILGLQPHVAAGAHGEGWR fold2_WT_idx004610 test +nadph Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSSLPHNHHYETHHRGTAEVPFDELIGVTPDGVPVISNGNEAHFSNLESITAACLPLSSFERKAPCKQPYRKMGVKWQCVEFVRRYLASRKAVWMTSLCTAEEVWREENLFVDVRDGRPVEVVRTPNKSTGPAPAVADIVVWGEGPETPFGHVAIVTEVCASCVRVAEQNQGFEKWPEDVPFSREIAMRTTESGEVELLDEDPLLGWVTVQAPFYNFDDGDLADSFRLVVGQGQILRQPFPKHVDVPWLNTGEECDTILKHSLVVDGNMGEGAHAEEGDVPGAFYFLDYDMFCRLGRAASSLHRIAMAATAKVLEDPESTHLLEHYFGVPPEIQPLLRRSWEMTPPMGGRFDFGYDGKNVVMLEYNCDSSGALLECCNTQEKMARFYGVSQGTSTGSFLGAKCVTYFQRLLTNEKVCPQHRLIHFMIDEDDEERYTARCMMGFAEQAGFRTKLCVKLVNFRYRDGPPSNAAPLATPCDHPTIVDGEDEEVLMVWKTWSWDTVLHQYHSQRSSSDAVNTPTLSDILLNNNIRVLEPLWKAVTGSKAILPFMHALAPDHEHMLAASFLPTREIISRHYISKPVNGRAGQNIMMYDPVTSPTELEGAPQQDICEALSQNASARSLLNGSPLPLSQSVDQTNECSPGKFFDSVLVYQQRLFLKKFDGKYFPIFCGWMVGDEFGGVVVREDTSKITKLSSMVVPARVVRDNVPLGVSYSDEGET fold2_WT_idx004627 test +nadh Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MASAERVPVSFNKPGRVPFGEVQGYAPGHIPAYSNKHDHFFSGERSIDDNVFCGFKYQCVEFARRWLLERKGLVLPDVNWACHIFKLKNVKDAATAEEVPVIAVRNGTEAKPEPDTLIIYPSSDVNTVGHVGAITEVGDDYVCIADQNYRFHKWEASYSYKLKLQHKDGVWTIIDDIDPNDVEIPLGWVTFPGYENRPEGAAPPALHPSLHFQPPEEPYLVRKTYEPTETKANWLDLNDPAEKLFVEEFGMDVSRSRLEETTVNYYECDHEFHLRCIAYGTQLHDYFMEATAQVINDDERLRIFKIPEELWPRMRHSWKYQQTYISGRFDFAYNNETHQMKCFEYNADSASTLLECGRIQQKWAESVGLDKEGTRGSGWAVERNLRTAWATCGATGRVHFLVDDEKEEQYTALYCLQAAEAVGLEGKLCVMYDEFRFNEEGYVVDSDGVRVRNIWKTWMWESAISDYFAAQAERGADWKATPADKVRLCDLMLGKDWDILYFEPMWKLIPSNKAILPIIYHNHPDHPAILRAEYELTDELRAVGYARKPIVGRVGRNVTITDGTGEVHAESGGNFGERDMIYQELFSLTKQDGYYAIIGGWMLGDAFSGTGIREDKSIITGLDSPFAAIRIKINAIPRPLTHKDLDKLAEDE fold2_WT_idx004628 test +br- N[C@@H](CCC(=O)O)C(=O)O MALLSQAGGSYTVVPSGVCSKAGTKAVVSGGVRNLDVLRMKEAFGSSYSRSLSTKSMLLHSVKRSKRGHQLIVAASPPTEEAVVATEPLTREDLIAYLASGCKTKDKYRIGTEHEKFGFEVNTLRPMKYDQIAELLNGIAERFEWEKVMEGDKIIGLKQGKQSISLEPGGQFELSGAPLETLHQTCAEVNSHLYQVKAVAEEMGIGFLGIGFQPKWRREDIPIMPKGRYDIMRNYMPKVGTLGLDMMLRTCTVQVNLDFSSEADMIRKFRAGLALQPIATALFANSPFTEGKPNGFLSMRSHIWTDTDKDRTGMLPFVFDDSFGFEQYVDYALDVPMYFAYRKNKYIDCTGMTFRQFLAGKLPCLPGELPSYNDWENHLTTIFPEVRLKRYLEMRGADGGPWRRLCALPAFWVGLLYDDDSLQAILDLTADWTPAEREMLRNKVPVTGLKTPFRDGLLKHVAEDVLKLAKDGLERRGYKEAGFLNAVDEVVRTGVTPAEKLLEMYNGEWGQSVDPVFEELLY fold2_WT_idx004635 test +nadh N[C@@H](CS)C(=O)O MALLSQAGGSYTVVPSGVCSKAGTKAVVSGGVRNLDVLRMKEAFGSSYSRSLSTKSMLLHSVKRSKRGHQLIVAASPPTEEAVVATEPLTREDLIAYLASGCKTKDKYRIGTEHEKFGFEVNTLRPMKYDQIAELLNGIAERFEWEKVMEGDKIIGLKQGKQSISLEPGGQFELSGAPLETLHQTCAEVNSHLYQVKAVAEEMGIGFLGIGFQPKWRREDIPIMPKGRYDIMRNYMPKVGTLGLDMMLRTCTVQVNLDFSSEADMIRKFRAGLALQPIATALFANSPFTEGKPNGFLSMRSHIWTDTDKDRTGMLPFVFDDSFGFEQYVDYALDVPMYFAYRKNKYIDCTGMTFRQFLAGKLPCLPGELPSYNDWENHLTTIFPEVRLKRYLEMRGADGGPWRRLCALPAFWVGLLYDDDSLQAILDLTADWTPAEREMLRNKVPVTGLKTPFRDGLLKHVAEDVLKLAKDGLERRGYKEAGFLNAVDEVVRTGVTPAEKLLEMYNGEWGQSVDPVFEELLY fold2_WT_idx004636 test +nadph N[C@@H](CCC(O)=N[C@@H](CS)C(=O)O)C(=O)O MKIQHIIHENQLGLLFQQGSFGLEKESQRVTADGAIVTTPHPAVFGNRRYHPYIQTDFAESQLELITPPTKKLEDTFRWLSVIHEVVQRSLPEEEYIFPLSMPAGLPAEEQIRVAQLDNPEDVAYREYLVKIYGKNKQMVSGIHYNFQLSPDLITRLFRLQNEYQSAVDFQNDLYLKMAKNFLRYQWILLYLLAATPTVESAYFKDGSPLAKGQFVRSLRSSQYGYVNDPEINVSFDSVEKYVESLEHWVSTGKLIAEKEFYSNVRLRGAKKAREFLTTGIQYLEFRLFDLNPFEIYGISLKDAKFIHVFALFMIWMDHTADQEEVELGKARLAEVAFEHPLEKTAYAVEGELVLLELLSMLEQIGAEPELFEIVKEKLTQFTDPSKTVAGRLVRAIEQAGSDQQLGAQLAQQYKAQAFERFYALSAFDNMELSTQALLFDVIQKGIHTEILDENDQFLCLKYGDHIEYVKNGNMTSHDSYISPLIMENKVVTKKVLQKAGFNVPQSVEFTSLEKAVASYALFENRAVVIKPKSTNYGLGITIFQQGVQNREDFAKALEIAFREDKEVMVEDYLVGTEYRFFVLGDETLAVLLRVPANVVGDSVHSVAELVAMKNDHPLRGDGSRTPLKKIALGEIEQLQLKEQGLTIDSIPAKDQLVQLRANSNISTGGDSIDMTDEMHESYKQLAVGITKAMGAAVCGVDLIIPDLKQPATPNLTSWGVIEANFNPMMMMHIFPYAGKSRRLTQNVIKMLFPELE fold2_WT_idx004637 test +nitrite N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSVGFIGAGQLAFALAKGFTAAGVLAAHKIMASSPDMDLATVSALRKMGVKLTPHNKETVQHSDVLFLAVKPHIIPFILDEIGADIEDRHIVVSCAAGVTISSIEKKLSAFRPAPRVIRCMTNTPVVVREGATVYATGTHAQVEDGRLMEQLLSSVGFCTEVEEDLIDAVTGLSGSGPAYAFTALDALADGGVKMGLPRRLAVRLGAQALLGAAKMLLHSEQHPGQLKDNVSSPGGAAIHALHVLESGGFRSLLINAVEASCIRTRELQSMADQEQVSPAAIKKTILDKVKLDSPAGTALSPSGHTKLLPRSLAPAGKD fold2_MD_idx004643 test +nadh N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2 MDWQKSLTLIVALTLSRGIGLKNDLPWKLKSDMMFFQRVTSGLLVTRSTGQMNVVLMGRKTWESLPAHSRPLKNRINVVISRQEVLDLGGGAYHARSLDDALALLSQIYDSTSKIQLNRVFVIGGGELYKAAMEHSRLNRIIATVIHNEVDCDVFFPIDFRSSQSCLPWRKQDHSVLEAWVGSKVPQGKINENGFIYEFEMWIRDI fold2_MD_idx004650 test +coa-disulfide Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MADYQGKNVVIIGLGLTGLSCVDFFLARGVTPRVMDTRMTPPGLDKLPEAVERHTGSLNDEWLMAADLIVASPGIALAHPSLSAAADAGIEIVGDIELFCREAQAPIVAITGSNGKSTVTTLVGEMAKAAGVNVGVGGNIGLPALMLLDDECELYVLELSSFQLETTSSLQAVAATILNVTEDHMDRYPFGLQQYRAAKLRIYENAKVCVVNADDALTMPIRGADERCVSFGVNMGDYHLNHQQGETWLRVKGEKVLNVKEMKLSGQHNYTNALAALALADAAGLPRASSLKALTTFTGLPHRFEVVLEHNGVRWINDSKATNVGSTEAALNGLHVDGTLHLLLGGDGKSADFSPLARYLNGDNVRLYCFGRDGAQLAALRPEVAEQTETMEQAMRLLAPRVQPGDMVLLSPACASLDQFKNFEQRGNEFARLAKELG fold2_WT_idx004652 test +nad+ Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSTKYIFVTGGGTSSMGKGIVAASLGRLLKNRGLKVTVQKFDPYLNIDPGTMSPYQHGEVFVTDDGAETDLDLGHYERFIDINLNKYSNVTSGKVYSEILRKERKGEYLGATVQMVPHVTNMLKEKIKRAATTTDADIIITEVGGTVGDMESLPFIEALRQMKAEVGADNVMYIHTVPILHLRAAGELKTKIAQNATKTLREYGIQANMLVLRSEVPITTEMRDKIAMFCDVAPEAVIQSLDVEHLYQIPLNLQAQNMDQIVCDHLKLDAPKADMTEWSAMVDHVMNLKKKVKIALVGKYVELPDAYISVTEALKHAGYSSDAEVDINWVNANDVTDENVAELVGDAAGIIVPGGFGHRGTEGKIAAIKYARENDVPMLGICLGMQLTAVEFARNVLGLEGAHSFELDPETKYPVIDIMRDQVDVEDMGGTLRLGLYPAKLKNGSRAKAAYNDAEVVQRRHRHRYEFNNKFREDFEKAGFVFSGVSPDNRLVEIVELSDKKFFVACQYHPELQSRPNRPEELYTEFIRVAVENSK fold2_WT_idx004665 test +nadh N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2 MDWQKSLTLIVALTLSRGIGLKNDLPWKLKSDMMFFQRVTSGLLVTRSTGQMNVVLMGRKTWESLPAHFRPLKNRINVVISRQEVLDLGGGAYHARSLDDALALLSQIYDSTSKIQLNRVFVIGGGELYKAAMEHSRLNRIIATVIHNEVDCDVFFPIDFRSSQSCLPWRKQDHSVLEAWVGSKVPQGKINENGFIYEFEMWIRDI fold2_MD_idx004667 test +nadh N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2 MDWQKSLTLIVALTLSRGIGLKNDLPWKLKSDMMFFSRVTSGLLVTRSTGQMNVVLMGRKTWESLPAHNRPLKNRINVVISRQEVLDLGGGAYHARSLDDALALLSQIYDSTSKIQLNRVFVIGGGELYKAAMEHSRLNRIIATVIHNEVDCDVFFPIDFRSSQSCLPWRKQDHSVLEAWVGSKVPQGKINENGFIYEFEMWIRDI fold2_MD_idx004669 test +nadh N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2 MATRKLHCVWPVPADIDIAQSVDAQPITSIAEAAGILLSELSPYGSTRAKVKLSVLKRLEGCPNGKYVVVAGMNPTPLGEGKSTTTIGLAQALGAHLHRRCFACIRQPSQGPTFGIKGGAAGGGYSQVIPMEDFNLHGTGDIHAITAANNLLAAALDTRIFHERTQDDAALYRRLTDELKTFTPIMQKRLDKLGIRKTDPKSLTEEERVCFARLDVDPGTISWRRVTDVNDRFLRDIEIGMGKAEKGISRRTGFDISVASEVMAILALVDDLADMRQRLGAIQVAKSKTGASVTAEDVGCAGAMAVLMKDAVEPTLMQTLEGTPVLVHAGPFGNIAHGNSSVVADRIALKLAGADGFVLTEAGFGADMGCEKFFNIKCRTSGLKPDAAVLVATVRALKYHGGVEPKDAAKENADALRAGLSNLVRHIQNIRKFGVPVVVALNRFSTDTEAELALVKELATQEGDAADVVVTDHWSKGGAGAVGLAQALIRVTETAPSNFQLLYPSNASLKEKIETVCREIYGAAGVEYLNDTEEKLADFEKMGYGDFPVCMAKTQYSFSHNPELRGAPTGFTVPIRDVRVNCGAKFVFPLLGDISTMPGLPTRPAYYNIDIDCETGRIVGLS fold2_WT_idx004671 test +dihydrolipoamide N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MTRAEVGLVWAQSTSGVIGRGGDIPWSVPEALTRFKEVTMGHTVIMGRRTWESLPAKVRPLPGRRNVVVSRRPDFVAEGARVAGSLEAALAYAGSDPAPWVIGGAQIYLLALPHATRCEVTEIEIDLRRDDDDALAPALDDSWVGETGEWLASRSGLRYRFHSYRRDPRSSVRGCSPSRPS fold2_MD_idx004673 test +methyl methanethiolsulfonate OC1CCc2ccccc21 MSYQSLKNKVVIVTGAGSGIGRAIAKKFALNDSIVVAVELLEDRLNQIVQELRGMGKEVLGVKADVSKKKDVEEFVRRTFETYSRIDVLCNNAGIMDGVTPVAEVSDELWERVLAVNLYSAFYSSRAVIPIMLKQGKGVIVNTASIAGIRGGFAGAPYTVAKHGLIGLTRSIAAHYGDQGIRAVAVLPGTVKTNIGLGSSKPSELGMRTLTKLMSLSSRLAEPEDIANVIVFLASDEASFVNGDAVVVDGGLTVL fold2_WT_idx004701 test +sulfite N=c1nc(O)c2c([nH]1)NCC1C[N+](c3ccc(C(O)=N[C@@H](CCC(=O)O)C(=O)O)cc3)=CN21 MAAKIIDGKTIAQQVRSEVAQKVQARIAAGLRAPGLAVVLVGSNPASQIYVASSRKACEEVGFVSRSYDLPETTSEAELLELIDTLNADNTIDGILVQLPLPAGIDNVKVLERIHPDKDVDGFHPYNVGRLCQRAPRLRPCTPRGIVTLLERYNIDTFGLNAVVIGASNIVGRPMSMELLLAGCTTTVTHRFTKNLRHHVENADLLIVAVGKPGFIPGDWIKEGAIVIDVGINRLENGKVVGDVVFEDAAKRASYITPVPGGVGPMTVATLIENTLQACVEYHDPQDE fold2_MD_idx004714 test +l-methionine (r)-s-oxide CCCCCC(C)=O MKAARLHEYNKPLRIEDVDYPRLEGRFDVIVRIAGAGVCHTDLHLVQGMWHELLQPKLPYTLGHENVGYIEEVAEGVEGLEKGDPVILHPAVTDGTCLACRAGEDMHCENLEFPGLNIDGGFAEFMRTSHRSVIKLPKDISREKLVEMAPLADAGITAYRAVKKAARTLYPGAYVAIVGVGGLGHIAVQLLKVMTPATVIALDVKEEKLKLAERLGADHVVDARRDPVKQVMELTRGRGVNVAMDFVGSQATVDYTPYLLGRMGRLIIVGYGGELRFPTIRVISSEVSFEGSLVGNYVELHELVTLALQGKVRVEVDIHKLDEINDVLERLEKGEVLGRAVLIP fold2_WT_idx004718 test +reduced glutathione CCCCCCC(C)=O MKAARLHEYNKPLRIEDVDYPRLEGRFDVIVRIAGAGVCHTDLHLVQGMWHELLQPKLPYTLGHENVGYIEEVAEGVEGLEKGDPVILHPAVTDGTCLACRAGEDMHCENLEFPGLNIDGGFAEFMRTSHRSVIKLPKDISREKLVEMAPLADAGITAYRAVKKAARTLYPGAYVAIVGVGGLGHIAVQLLKVMTPATVIALDVKEEKLKLAERLGADHVVDARRDPVKQVMELTRGRGVNVAMDFVGSQATVDYTPYLLGRMGRLIIVGYGGELRFPTIRVISSEVSFEGSLVGNYVELHELVTLALQGKVRVEVDIHKLDEINDVLERLEKGEVLGRAVLIP fold2_WT_idx004720 test +adenylylsulfate CCCC(C)O MKAARLHEYNKPLRIEDVDYPRLEGRFDVIVRIAGAGVCHTDLHLVQGMWHELLQPKLPYTLGHENVGYIEEVAEGVEGLEKGDPVILHPAVTDGTCLACRAGEDMHCENLEFPGLNIDGGFAEFMRTSHRSVIKLPKDISREKLVEMAPLADAGITAYRAVKKAARTLYPGAYVAIVGVGGLGHIAVQLLKVMTPATVIALDVKEEKLKLAERLGADHVVDARRDPVKQVMELTRGRGVNVAMDFVGSQATVDYTPYLLGRMGRLIIVGYGGELRFPTIRVISSEVSFEGSLVGNYVELHELVTLALQGKVRVEVDIHKLDEINDVLERLEKGEVLGRAVLIP fold2_WT_idx004721 test +kcl COc1ccc(CO)cc1 MKAARLHEYNKPLRIEDVDYPRLEGRFDVIVRIAGAGVCHTDLHLVQGMWHELLQPKLPYTLGHENVGYIEEVAEGVEGLEKGDPVILHPAVTDGTCLACRAGEDMHCENLEFPGLNIDGGFAEFMRTSHRSVIKLPKDISREKLVEMAPLADAGITAYRAVKKAARTLYPGAYVAIVGVGGLGHIAVQLLKVMTPATVIALDVKEEKLKLAERLGADHVVDARRDPVKQVMELTRGRGVNVAMDFVGSQATVDYTPYLLGRMGRLIIVGYGGELRFPTIRVISSEVSFEGSLVGNYVELHELVTLALQGKVRVEVDIHKLDEINDVLERLEKGEVLGRAVLIP fold2_WT_idx004732 test +kcl COc1ccc(CO)cc1 MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPWQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNNSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP fold2_WT_idx004733 test +l-homocysteine N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 STPAITLENPDIKYPLRLIDKEVVNHDTRRFRFALPSPEHILGLPVGQHIYLSARIDGNLVIRPYTPVSSDDDKGFVDLVIKVYFKDTHPKFPAGGKMSQYLESMKIGDTIEFRGPNGLLVYQGKGKFAIRPDKKSSPVIKTVKSVGMIAGGTGITPMLQVIRAIMKDPDDHTVCHLLFANQTEKDILLRPELEELRNEHSARFKLWYTVDRAPEAWDYSQGFVNEEMIRDHLPPPEEEPLVLMCGPLPMIQYACLPNLERVGHPKERCFAF fold2_MD_idx004735 test +(r,s)-norreticuline [C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+3] STPAITLENPDIKYPLRLIDKEVVNHDTRRFRFALPSPEHILGLPVGQHIYLSARIDGNLVIRPYTPVSSDDDKGFVDLVIKVYFKDTHPKFPAGGKMSQYLESMKIGDTIEFRGPNGLLVYQGKGKFAIRPDKKSSPVIKTVKSVGMIAGGTGITPMLQVIRAIMKDPDDHTVCHLLFANQTEKDILLRPELEELRNEHSARFKLWYTVDRAPEAWDYSQGFVNEEMIRDHLPPPEEEPLVLMCGLPPMIQYACLPNLERVGHPKERCFAF fold2_MD_idx004740 test +s-adenosyl-l-methionine N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MVKTVAVMVGSLRKDSLNHKLMKVLQKLAEGRLEFHLLHIGDLPHYNDDLWADAPESVLRLKDRIEHSDAVLAITPMYNRSYPGMIKNAIDWATRPYGQNSWKGKPAAVIGTSPGVIGAALAQARLKNDLLHVGTVMMSMPEAYIQWHAEAYAADGSVTDEKTAKFLQGFVDAFVDWIEKHG fold2_MD_idx004767 test +s-adenosyl-l-methionine OCc1ccccc1 MKAAVVEQFKEPLKIKEVEKPTISYGEVLVRIKACGVCHTDLHAAHGDWPVKPKLPLIPGHEGVGIVEEVGPGVTHLKVGDRVGIPWLYSACGHCDYCLSGQETLCEHQKNAGYSVDGGYAEYCRAAADYVVKIPDNLSFEEAAPIFCAGVTTYKALKVTGAKPGEWVAIYGIGGLGHVAVQYAKAMGLNVVAVDIGDEKLELAKELGADLVVNPLKEDAAKFMKEKVGGVHAAVVTAVSKPAFQSAYNSIRRGGACVLVGLPPEEMPIPIFDTVLNGIKIIGSIVGTRKDLQEALQFAAEGKVKTIIEVQPLEKINEVFDRMLKGQINGRVVLTLEDK fold2_WT_idx004779 test +s-adenosyl-l-methionine N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MEAPALEQRQSLHDSSERQQRFTSLILPNGVGCSSREEPQGSGGLLVPHNDNDIDNDLASTRTASPTTTDFSSSSSDDNSTTLETSVNYSHSSNTNTNTSCPPSPITSSSLKPAYPLPPPSTRLTTILPTDLKTPDHLIRDPRLIRLTGSHPFNVEPPLTALFEHGFLTPQNLHYVRNHGPIPSSVATPPATINKEEDDSLLNWEFTVEGLVEHPLKISVRELMDASKWDNVTYPVTLVCAGNRRKEQNVLRKSKGFSWGAGGLSTALWTGVGLSEILARAKPLTKKGGGARYVCFEGADQLPNGTYGTSVKLAWAMDPNKGIMVAHKMNGENLHPDHGRPVRVVVPGQIGGRSVKWLKRIVVTKGPSENWYHVFDNRVLPTTVGPEESGEKTEEMERVWRDERYAIYDLNVNSVICEPGHGEVVSLRGDEGAGTYRLRGYAYAGGGRRVTRLEVTLDQGKSWRLAGIEYPEDRYREAQDGEELFGGRLDVSWRESCFCWCFWDLEIPLSELRKAKDVCIRAMDESLALQPKEMYWSVLGMMNNPWFRVVIHHEGDTLRFEHPTQPMLTSDGWMDRVKKEGGNLANGFWGEKVPGAEENVVKEEPVKEISMVDEKVTRLITLEELRQHDGEEEPWFVVNGQVYNGTPFLEGHPGGAASITGAAGQDVTDEFLAIHSENAKAMMPTYHIGTLTPSAPAALKSSSTSDPALSDPSRPIFLQSKTWNSAILTFKESVSPDTKIFHFALSHPAQSIGLPVGQHLMMRLPDPAKPTESIIRAYTPISDGTLERGTLRVLVKIYYASPTEDIKGGQMTQALDALALGKAVEFKGPVGKFVYQGRGVCSVNGRERKVKRFVMVCGGSGVTPIYQVAEAVAVDDQDGTECLVLDGNRVEGDILMKSELDELVERAKPMGRCRVKYTLDRPGAEWEGLRGRLDKTMLEREVGEGDLRGETMVLLCGPEGMQNMVREVLKGMGWKDEDVLVF fold2_MD_idx004780 test +s-adenosyl-l-methionine OCc1ccccc1 MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPWQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNNSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP fold2_WT_idx004781 test +l-selenocysteine CCO MLRLTNARTFVKPLRATAFGSLRTMASVAIPEKQKGVIFYENGGKLEYKDIPVPKPKPNEILINVKYSGVCHTDLHAWKGDWPLATKLPLVGGHEGAGVVVALGENVKGWEIGDYAGIKWLNGSCMSCEFCELSNESNCPDADLSGYTHDGSFQQYATADAVQAARIPKGTDLAEIAPILCAGVTVYKALKTAGLKAGDWVAISGAAGGLGSLAVQYAKAMGYRVVGIDGGEEKGKLAKQLGAEAFVDFTKTKDMIGEIQEITNGGPHGVINVSVSEAAMNASTQYVRPTGTVVLVGLPAGAVIKSEVFSHVVKSIAIKGSYVGNRADTREAIEFFAAGKVKSPIKVVGLSELPKVYELMEQGKILGRYVVDTEK fold2_WT_idx004794 test +s-adenosyl-l-methionine CCOC(=O)C(=O)c1ccccc1 MDIDRLFSVKGMNAVVLGASSGIGKAIAEMFSEMGGKVVLSDIDEEGLKRLSDSLRSRGHEVNHMKCDITDLNQVKKLVNFSLSVYGNVDALYVTPSINVRKSIENYTYEDFEKVINVNLKGNFMVVKEFLSVMKNNKGGGSVVLFSSIRGTVVEPGQSVYAMTKAGIIQLAKVAAAEYGKYNIRVNVIAPGVVDTPLTRQIKSDPEWFKAYTEKTILKRWATPEEIANVALFLAMPASSYITGTVIYVDGGWTAIDGRYDPKV fold2_WT_idx004800 test +s-adenosyl-l-methionine CC[N+](=O)[O-] MVDFKLSPSQLEARRHAQAFANTVLTKASAEYSTQKDQLSRFQATRPFYREAVRHGLIKAQVPIPLGGTMESLVHESIILEELFAVEPATSITIVATALGLMPVILCDSPSLQEKFLKPFISGEGEPLASLMHSEPNGTANWLQKGGPGLQTTARKVGNEWVISGEKLWPANSGGWDYKGADLACVVCRVSDDPSKPQDPNVDPATQIAVLLVTRETIANNKKDAYQILGEPELAGHITTSGPHTRFTEFHVPHENLLCTPGLKAQGLVETAFAMSAALVGAMAIGTARAAFEEALVFAKSDTRGGSKHIIEHQSVADKLIDCKIRLETSRLLVWKAVTTLEDEALEWKVKLEMAMQTKIYTTDVAVECVIDAMKAVGMKSYAKDMSFPRLLNEVMCYPLFDGGNIGLRRRQMQRVMALEDYEPWAATYGSSKVDKSRL fold2_MD_idx004800 test +s-adenosyl-l-methionine Oc1nc(O)c2nc(O)[nH]c2n1 MAHYHNDYKKNDEVEFVRTGYGKDMVKVLHIQRDGKYHSIKEVATSVQLTLSSKKDYVYGDNSDIIPTDTIKNTVHVLAKFKGIKSIETFAMNICEHFLSSFNHVIRAQVYVEEVPWKRFEKNGVKHVHAFIHNPTGTHFCEVEQMRSGPPVIHSGIKDLKVLKTTQSGFEGFIKDQFTTLPEVKDRCFATKVYCKWRYHQGRDVDFEATWDTVRDIVLEKFAGPYDKGEYSPSVQKTLYDIQVLSLSRVPAIEDMEISLPNIHYFNIDMSKMGLINKEEVLLPLDNPYGKITGTVKRKLSSRL fold2_MD_idx004809 test +5,10-methylenetetrahydrofolate O=N[O-] MMFVTYAKPLVGARRGLAPTGSAAPGVYPLTEVLLRDRLRRQRQCRTARRNIIANLSSEQSRKKHTVVPITTRKHIEEAIRDGTLDQLKLNPYELPKLNSDYLRHPLMEELGNDQIFISDDCIGLIKFHGGYLQDNRDQRVRGELKKYQFMLRLKMPAGECPPSLYTTLDDISETYGNKTLRLTTRSSFQIHGIHKSNLKTVVQSIVRAGGSTLGACGDINRNVIAPPAPFVDAAYAQARHVARMVAELFAIQSHAFADLWLDGELAASIEYWKKELDMDEVRRLMTEDNGRGQVLQDSVEPLYGKLYLPRKFKVGVTVPGDNSIDIYTHDIGIVVFCDAQGQLEGANILVGGGMGRTHNKEETFARAADPLGYVPAAALYDTLKAILAAQRDHGNRAVRTNARMKYLVHRLGIDRFRELVKSYMVGGGSALESIRSMPPWTFQDYLGWREQGDGRWFFGLYVQNGRIKDELKKALRALTDRFNFPLVCTPQQNLLITQVPATARPDVETLLASFGVETAASALDPLMRDAMACPALPLCPPAITEAERVMPRYVQRVRELLSKVGISPHASFVMRMTGCPNGCTRPYMAELGFVGSGPNCTYQVWLGGSPMQTRLAWPYIDRVTDDQVERVLEPVFVFWKSAREPDESFGDFCDRVGKAQLEAYAQRYWDGVPAAPVS fold2_MD_idx004811 test +5,10-methylenetetrahydrofolate N=C(O)CCCCC1CCSS1 MNDSKDAPKSYDFDLIIIGGGSGGLAAAKEAAKFDKKVMVLDFVTPTPLGTRWGLGGTCVNVGCIPKKLMHQAALLGQALKDSRNYGWKLEDTVKHDWEKMTESVQNHIGSLNWGIRVALREKKVVYENAYGKFIGPHKIMATNNKGKEKVYSAERFLIATGERPRYLGIPGDKEYCISSDDLFSLPYCPGKTLVVGASYVALECAGFLAGIGLDVTVMVRSILLRGFDQDMANKIGEHMEEHGIKFIRQFVPTKIEQIEAGTPGRLKVTAKSTNSEETIEDEFNTVLLAVGRDSCTRTIGLETVGVKINEKTGKIPVTDEEQTNVPYIYAIGDILEGKLELTPVAIQAGRLLAQRLYGGSTVKCDYDNVPTTVFTPLEYGCCGLSEEKAVEKFGEENIEVYHSFFWPLEWTVPSRDNNKCYAKVICNLKDNERVVGFHVLGPNAGEVTQGFAAALKCGLTKQQLDSTIGIHPVCAEIFTTLSVTKRSGGDILQSGCUG fold2_MD_idx004820 test +dump O=C1O[C@H]([C@@H](O)CO)C(=O)C1=O MVLEIAVAAAVGAPDILGDCPFSQRALLTLEEKKIPYKSHLINLSDKPQWFLEVNPEGKVPVVKFDDKWVADSDVIVGILEEKYPEPSLATPPEFASVGSKIFPSFVKFLKSKDPNDGSEQALIEELKALDDHLKAHGPFIAGEKISAVDLSLAPKLYHLEVALAHFKNWTIPDKLTHVLNYIKLLFSRESFEKTKAAKEYIIAGWEPKVNA fold2_MD_idx004825 test +dump N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAQVVAVSRTREDLDSLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVATLQPFLEVTKEACDTSFNVNFRAVVQVSQIVARGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTPMGRANWSDPHKAKVMLDRIPLGKFAEVENVVDTILFLLSNRSSMTTGSALPVDGGFLAT fold2_WT_idx004827 test +dump N=C(O)c1cccnc1 MESGFTSKDTYLSHFNPRDFLEKYYKFGSRHSAESQILKHLLKNLFKIFCLDGVKGDLLIDIGSGPTIYQLLSACESFKEIVVTDYSDQNLQELEKWLKKEPEAFDWSPVVTYVCDLEGNRVKGPEKEEKLRQAVKQVLKCDVTQSQPLGAVPLPPADCVLSTLCLDAACPDLPTYCRALRNLGSLLKPGGFLVIMDALKSSYYMIGEQKFSSLPLGREAVEAAVKEAGYTIEWFEVISQSYSSTMANNEGLFSLVARKLSRPL fold2_MD_idx004835 test +dump N=C(O)c1cccnc1 MESGFTSKDTYLSHFNPRDYLEKYYKFGSRHSAESQILKHLLKNLFKIFCLDGVKGDLLIDIGSGPTIYQLLSACESFKEIVVTDYSDQNLQELEKWLKAAPAAFDWSPVVTYVCDLEGNRVKGPEKEEKLRQAVKQVLKCDVTQSQPLGAVPLPPADCVLSTLCLDAACPDLPTYCRALRNLGSLLKPGGFLVIMDALKSSYYMIGEQKFSSLPLGREAVEAAVKEAGYTIEWFEVISQSYSSTMANNEGLFSLVARKLSRPL fold2_MD_idx004836 test +dump C[C@@H](O)[C@H](N)C(=O)O MEAGKPKILIVGANGQIGSELALALAERYGRTNVITSDVVPTGRHVHLTHEMLNATDRGELATVVERHGITQVYLLAAALSATGEKAPQWAWNLNMTSLLNVLELARQTGLERVFWPSSIAAFGPTTPAGQTPQKTVMEPTTVYGISKQAGEGWCRWYHANHGVDVRSVRYPGLISHKTPPGGGTTDYAVDIFHAAVTGEPYTCFLKEDEALPMMYMPDAIRATIELMEAPADKLSERGSYNIAGMSFTPAQIAAAIREQVPGFQIRYEPDYRQAIAQGWPDSIDDSVARADWGWKAQYGLKEMVADMLANLKATLAG fold2_WT_idx004845 test +5,10-methylenetetrahydrofolate CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1 MWLYLAVFVGLYYLLHWYRERQVLSHLRDKYVFITGCDSGFGKLLARQLDARGLRVLAACLTEKGAEQLRGQTSDRLETVTLDVTKTESVAAAAQWVKECVRDKGLWGLVNNAGISLPTAPNELLTKQDFVTILDVNLLGVIDVTLSLLPLVRRARGRVVNVSSVMGRVSLFGGGYCISKYGVEAFSDSLRRELSYFGVKVAMIEPGYFKTAVTSKERFLKSFLEIWDRSSPEVKEAYGEKFVADYKKSAEQMEQKCTQDLSLVTNCMEHALIACHPRTRYSAGWDAKLLYLPMSYMPTFLVDAIMYWVSPSPAKAL fold2_WT_idx004851 test +5,10-methylenetetrahydrofolate CCCCCCCC(O)CC(=O)O MPREIRLPESSVVVRPAPMESATYSQSSRLAAAGLSPAITLFEKAAQTVPLPDAPQPVVIADYGVATGHNSLKPMMAAINALRRRIREDRAIMVAHTDVPDNDFTALFRTLADDPDSYLHHDSASFASAVGRSFYTQILPSNTVSLGWSSWAIQWLSRIPAGAPELTDHVQVAYSKDERARAAYAHQAATDWQDFLAFRGRELCPGGRLVVLTMALDEHGHFGYRPMNDALVAALNDQVRDGLLRPEELRRMAIPVVARAEKDLRAPFAPRGWFEGLTIEQLDVFNAEDRFWAAFQSDGDAESFGAQWAGFARAALFPTLAAALDCGTGDPRATAFIEQLEASVADRLASQPEPMRIPLASLVLAKRA fold2_MD_idx004853 test +s-adenosyl-l-methionine OC[C@H](O)C(O)[C@@H](O)CO MATATVLEKANIGVFTNTKHDLWVADAKPTLEEVKNGQGLQPGEVTIEVRSTGICGSDVHFWHAGCIGPMIVTGDHILGHESAGQVVAVAPDVTSLKPGDRVAVEPNIICNACEPCLTGRYNGCENVQFLSTPPVDGLLRRYVNHPAIWCHKIGDMSYEDGALLEPLSVSLAGIERSGLRLGDPCLVTGAGPIGLITLLSARAAGASPIVITDIDEGRLEFAKSLVPDVRTYKVQIGLSAEQNAEGIINVFNDGQGSGPGALRPRIAMECTGVESSVASAIWSVKFGGKVFVIGVGKNEMTVPFMRLSTWEIDLQYQYRYCNTWPRAIRLVRNGVIDLKKLVTHRFLLEDAIKAFETAANPKTGAIKVQIMSSEDDVKAASAGQKI fold2_WT_idx004864 test +tryptamine C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MNEKNIKHSQNFITSKHNIDKIMTNIRLNEHDNIFEIGSGKGHFTLELVQRCNFVTAIEIDHKLCKTTENKLVDHDNFQVLNKDILQFKFPKNQSYKIFGNIPYNISTDIIRKIVFDSIADEIYLIVEYGFAKRLLNTKRSLALFLMAEVDISILSMVPREYFHPKPKVNSSLIRLNRKKSRISHKDKQKYNYFVMKWVNKEYKAIFTKNQFNNSLKHAGIDDLNNISFEQFLSLFNSYKLFNK fold2_MD_idx004870 test +nicotinate OC[C@@H](O)C(O)[C@@H](O)CO MAAGISLTKPNIGVYTNPNHDLWVADAKPTLEEVKSGSDLKPGQVTVEIRSTGICGSDVHFWHAGCIGPMIVTGDHILGHESAGVVIAVAPDVKTLKPGDRVAIEPNIICNKCEPCLTGRYNGCEAVEFLSTPPVDGLLRRYVNHPAIWCHKIGDMSFEDGALLEPLSVALAGMDRAGVRLGDPVLVAGAGPIGLVTLLCVRAAGATPIVITDIDEGRLRFAKELVPEVRTYRVQTGLSAEENAAGILDALNDGNGSAPDAIRPRVAMECTGVESSVASAIWSVKFGGKVFVIGVGKNEMKVPFMRLSTWEIDLQYQYRYCNTWPKAIRLVKNGVINLKKLVTHRFPLEDAVKAFETAANPKTGAIKVQIMSSEEDIKAASGVNGASN fold2_WT_idx004877 test +s-adenosyl-l-methionine C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MTQAVDIGTIQTLIRLEVPDQVPLTGSIPYDALVKKLKTPVDPELLQRLIRFTRLVGFLDEDAEGAVKHSPMSAIFVNDPDTAGQARFMADFGIRPCSFIYESIKLDPSGEAARQGPLALMAREPGAREGPTFFEVLEKDPVNRKRWHDGMAVHNDSMVRHVAGAYDWGTVQSLVDIGGSEGHVAAVIVNAFPHIQITVQDLPEIIEKARQRGDRHPNIIFEEHDFFTPQPRIADAYFLRLILHDWNDADCTRIVRQISSALRPGARLLIMDAVLPEPGEGSLQSERRLRRSDIGMYTLFSAKERSLAQMRRLVEDCDSRLRFEKLYTPPGSHASMLSWICE fold2_MD_idx004885 test +s-adenosyl-l-methionine Cc1cc([O-])cc2c(C(=O)O)c(O)ccc12 MGKRAAHIGLAALADLATPMAVRVAATLRVADHIAAGHRTAAEIASAAGAHADSLDRLLRHLVAVGLFTRDGQGVYGLTEFGEQLRDDHAAGKRKWLDMNSAVGRGDLGFVELAHSIRTGQPAYPVRYGTSFWEDLGSDPVLSASFDTLMSHHLELDYTGIAAKYDWAALGHVVDVGGGSGGLLSALLTAHEDLSGTVLDLQGPASAAHRRFLDTGLSGRAQVVVGSFFDPLPAGAGGYVLSAVLHDWDDLSAVAILRRCAEAAGSGGVVLVIEAVAGDEHAGTGMDLRMLTYFGGKERSLAELGELAAQAGLAVRAAHPISYVSIVEMTAL fold2_MD_idx004888 test +d-serine CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3 MSETELRKRQAQFTRELHGDDIGKKTGLSALMSKNNSAQKEAVQKYLRNWDGRTDKDAEERRLEDYNEATHSYYNVVTDFIEYGWGSSFHFSRFYKGESFAASIARHEHYLAYKAGIQRGDLVLDVGCGVGGPAREIARFTGCNVIGLNNNDYQIAKAKYYAKKYNLSDQMDFVKGDFMKMDFEENTFDKVYAIEATCHAPKLEGVYSEIYKVLKPGGTFAVYEWVMTDKYDENNPEHRKIAYEIELGDGIPKMFHVDVARKALKNCGFEVLVSEDLADNDDEIPWYYPLTGEWKYVQNLANLATFFRTSYLGRQFTTAMVTVMEKLGLAPEGSKEVTAALENAAVGLVAGGKSKLFTPMMLFVARKPENAETPSQTSQEATQ fold2_MD_idx004902 test +5,6,7,8-tetrahydrofolate N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21 MPVAGSELPRRPLPPAAQERDAEPRPPHGWLQYLGQIQHILRCGVRKDDRTGTGTLSVFGMQARYSLRDEFPLLTTKRVFWKGVLEELLWFIKGSTNAKELSSKGVKIWDANGSRDFLDSLGFSTREEGDLGPVYGFQWRHFGAEYRDMESDYSGQGVDQLQRVIDTIKTNPDDRRIIMCAWNPRDLPLMALPPCHALCQFYVVNSELSCQLYQRSGDMGLGVPFNIASYALLTYMIAHITGLKPGDFIHTLGDAHIYLNHIEPLKIQLQREPRPFPKLRILRKVEKIDDFKAEDFQIEGYNPHPTIKMEMAV fold2_MD_idx004907 test +d-serine O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1 MPVAGSELPRRPLPPAAQERDAEPRPPHGWLQYLGQIQHILRCGVRKDDRTGTGTLSVFGMQARYSLRDEFPLLTTKRVFWKGVLEELLWFIKGSTNAKELSSKGVKIWDANGSRDFLDSLGFSTREEGDLGPVYGFQWRHFGAEYRDMESDYSGQGVDQLQRVIDTIKTNPDDRRIIMCAWNPRDLPLMALPPCHALCQFYVVNSELSCQLYQRSGDMGLGVPFNIASYALLTYMIAHITGLKPGDFIHTLGDAHIYLNHIEPLKIQLQREPRPFPKLRILRKVEKIDDFKAEDFQIEGYNPHPTIKMEMAV fold2_MD_idx004908 test +5,6,7,8-tetrahydrofolate C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C MKRLEGKVAIVTSSTRGIGRASAEALAKEGALVYLAARSEELANEVIADIKKQGGVAKFVYFNAREEETYTSMVEKVAEAEGRIDILVNNYGGTNVNLDKNLTAGDTDEFFRILKDNVQSVYLPAKAAIPHMEKVGGGSIVNISTIGSVVPDISRIAYCVSKSAINSLTQNIALQYARKNIRCNAVLPGLIGTRAALENMTDEFRDSFLGHVPLNRVGRPEDIANAVLYYASDDSGYVTGMIHEVAGGFALGTPQYSEYCPR fold2_WT_idx004912 test +5,6,7,8-tetrahydrofolate N[C@@H](CCS)C(=O)O MAPIAGKKAKRGILERLNAGKVVIGDGGFVFALEKRGYVKAGPWTPEAAVEHPEAVRQLHREFLRAGSNVMQTFTFYASEDKLENRGNYVAEKISGQKVNEAACDIARQVADEGDALVAGGVSQTPSYLSCKSETEVKKIFHQQLEVFMKKNVDFLIAEYFEHVEEAVWAVEALKTSGKPIAATMCIGPEGDLHGVSPGECAVRLVKAGAAIVGVNCHFDPSTSLQTIKLMKEGLEAARLKAYLMSHALAYHTPDCGKQGFIDLPEFPFGLEPRVATRWDIQKYAREAYNLGVRYIGGCCGFEPYHIRAIAEELAPERGFLPPASEKHGSWGSGLDMHTKPWIRARARKEYWQNLRIASGRPYNPSMSKPDAWGVTKGAAELMQQKEATTEQQLRALFEKQKFKSAQ fold2_MD_idx004913 test +carbamoyl phosphate C[N+](C)(C)CC(=O)[O-] MAPIAGKKAKRGILERLNAGEVVIGAGGFVFALEKRGYVKAGPWTPEAAVEHPEAVRQLHREFLRAGSNVMQTFTFYASEDKLENRGNYVAEKISGQKVNEAACDIARQVADEGDALVAGGVSQTPSYLSCKSETEVKKIFHQQLEVFMKKNVDFLIAEYFEHVEEAVWAVEALKTSGKPIAATMCIGPEGDLHGVSPGECAVRLVKAGAAIVGVNCHFDPSTSLQTIKLMKEGLEAARLKAYLMSHALAYHTPDCGKQGFIDLPEFPFGLEPRVATRWDIQKYAREAYNLGVRYIGGCCGFEPYHIRAIAEELAPERGFLPPASEKHGSWGSGLDMHTKPWIRARARKEYWQNLRIASGRPYNPSMSKPDAWGVTKGAAELMQQKEATTEQQLRALFEKQKFKSAQ fold2_MD_idx004922 test +carbamoyl phosphate C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C MGFLNGKTVIVTGGGRSVLSDGRCGSIGYGIVTAFAKEGANIVITGRNVKKLEDAKEEIERLYGVKVLPVRADVSAGGDNKAVVDEVIKQTIDTFGRIDVLVNNAQASASGVTLEDHTTEQFDLAIYSGLYATFYYMQACLPYLKETKGSVINFASGAGLFGNYGQCAYAAAKEGVRGLTRVAATEWGQFGINVNIICPLAWTAQLENFEKAYPEAFKENVKMPPAGHYGDAEKEIGRVCVQLASPDFKYMSGETITLEGGMGLRP fold2_WT_idx004926 test +l-ornithine C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MGKKSRVKTQKSGTGATATVSPKEILNLTSELLQKCSSPAPGPGKEWEEYVQIRTLVEKIRKKQKGLSVTFDGKREDYFPDLMKWASENGASVEGFEMVNFKEEGFGLRATRDIKAEELFLWVPRKLLMTVESAKNSVLGPLYSQDRILQAMGNIALAFHLLCERASPNSFWQPYIQTLPSEYDTPLYFEEDEVRYLQSTQAIHDVFSQYKNTARQYAYFYKVIQTHPHANKLPLKDSFTYEDYRWAVSSVMTRQNQIPTEDGSRVTLALIPLWDMCAHTNGLITTGYNLEDDRCECVALQDFRAGEQIYIFYGTRSNAEFVIHSGFFFDNNSHDRVKIKLGVSKSDRLYAMKAEVLARAGIPTSSVFALHFTEPPISAQLLAFLRVFCMTEEELKEHLLGDSAIDRIFTLGNSEFPVSWDNEVKLWTFLEDRASLLLKTYKTTIEEDKSVLKNHDLSVRAKMAIKLRLGEKEILEKAVKSAAVNREYYRQQMEEKAPLPKYEESNLGLLESSVGDSRLPLVLRNLEEEAGVQDALNIREAISKAKATENGLVNGENSIPNGTRSENESLNQESKRAVEDAKGSSSDSTAGVKE fold2_MD_idx004946 test +l-ornithine N[C@@H](CO)C(=O)O MAAPVNKAPRDADLWSLHEKMLAQPLKDNDVEVYNIIKKESNRQRVGLELIASENFASRAVLEALGSCLNNKYSEGYPGQRFYGGTEFIDELEVLCQKRALQVYGLDPECWGVNVQPYSGSPANFAVYTALVEPHGRIMGLDLPDGGHLTHGFMTDKKKISATSIFFESMPYKVNPDTGYINYDQLEENARLFHPRLIIAGTSCYSRNLDYARLRKIADDNGAYLMADMAHISGLVAAGVVPSPFEHCHVVSTTTHKTLRGCRAGMIFYRKGVRSVDPKTGKETRYNLESLINSAVFPGLQGGPHNHAIAGVAVALKQAMTPEFRAYQRQVVANCRALAEALMGLGYRVVTGGSDNHLILVDLRSKGTDGGRAEKVLEACSIACNKNTCPGDKSALRPSGLRLGTPALTSRGLLEEDFRKVAHFIHRGIELTLQIQDAVGVKATLKEFMEKLAGAEEHQRAVTALRAEVESFATLFPLPGLPGF fold2_MD_idx004947 test +phosphate O=C(CO)[C@@H](O)[C@H](O)COP(=O)(O)O MSSVDQKAISTIRLLAVDAVAAANSGHPGAPLGLAPAAHAVFKKMRFNPKDTKWINRDRFVLSNGHACALLYSMLVLYGYDLTVEDLKKFRQLGSKTPGHPENTDVPGAEVTTGPLGQGICNGVGIALAQAQFAATYNKPDFPISDSYTYVFLGDGCLMEGVSSEASSLAGHLQLGNLIAFWDDNKISIDGSTEVAFTEDVIARYKSYGWHIVEVSDADTDITAIAAAIDEAKKVTNKPTLVRLTTTIGFGSLAQGTHGVHGAPLKADDIKQLKTKWGFNPEESFAVPAEVTASYNEHVAENQKIQQQWNELFAAYKQKYPELGAELQRRLDGKLPENWDKALPVYTPADAAVATRKLSEIVLSKIIPEVPEIIGGSADLTPSNLTKAKGTVDFQPAATGLGDYSGRYIRYGVREHAMGAIMNGIAAFGANYKNYGGTFLNFVSYAAGAVRLSALSEFPITWVATHDSIGLGEDGPTHQPIETLAHFRATPNISVWRPADGNETSAAYKSAIESTHTPHILALTLQNLPQLEGSSIEKASKGGYTLVQQDKADIIIVATGSEVSLAVDALKVLEGQGIKAGVVSLPDQLTFDKQSEEYKLSVLPDGVPILSVEVMSTFGWSKYSHQQFGLNRFGASGKAPEIFKLFEFTPEGVAERAAKTVAFYKGKDVVSPLRSAF fold2_MD_idx004950 test +phosphate O=C(c1ccccc1)c1ccncc1 MSSCSRVALVTGANKGIGFAITRDLCSKFSGDVVLTARDEARGKAAVQQLQAEGLSPRFHQLDIDDLQSIRALRDFLLKEYGGLDVLINNAGIAFKNADPTPFHIQAEVTMKTNFFGTQDVCTELLPLIKPQGRVVNVSSMLSLRALKNCSPELQQKFRSDTITEEELVGLMNKFVEDTKRGMHEKEGWPNSAYGVTKIGVTVLSRIHARELSQQRRADKILLNACCPGWVRTDMAGPKATKSPEEGAETPVYLALLPPDAEGPHGQFVQEKKVEQW fold2_WT_idx004951 test +phosphate O=C(c1ccccc1)c1ccncc1 MPSCSRVALVTGANKGIGFAITRELCSKFSGDVVLTARDEARGKAAVQQLQAEGLSPRFHQLDIDDLQSIRALRDFLLKEYGGLDVLINNAGIAFKNADPTPFHIQAEVTMKTNFFGTQDVCTELLPLIKPQGRVVNVSSMESLRALKNCSLELQQKFRSDTITEEELVGLMNKFVEDTKKGMHEKEGWPNSAYGVTKIGVTVLSRIHARKLSQQRRDDKILLNACCPGWVRTDMAGPKAPKSPEEGAETPVYLALLPPGAEGPHGQFVQEKKVEQW fold2_WT_idx004952 test +carbamoyl phosphate O=C1C(=O)c2ccccc2-c2ccccc21 METTYALVTGGSRGIGRATVLRFAREGWSVVIAYKSRADLAEKTAEEARRLGSPEAYTVRVDVGDPDSVTEMSSRVGELIPHLNVLVNAAGVLQLGGIEETSISEWEETLRVNLTGVYLVTKLLLPLLRKAKWASIVNVASIAGETGNVVAGVAYSASKAGVIGLTKRLAVQLAGYGIRVNAVAPSFVETDMTRSFLDTPEKRERIASLHPLKIILKPEDVAEAILFLADPRRSRGITGHVLSINAGRRT fold2_WT_idx004960 test +carbamoyl phosphate CC(=O)C(=O)[O-] MSTDTAPAQTMHAGRLIARRLKASGIDTVFTLSGGHLFSIYDGCREEGIRLIDTRHEQTAAFAAEGWSKVTRVPGVAALTAGPGITNGMSAMAAAQQNQSPLVVLGGRAPALRWGMGSLQEIDHVTFVAPVARFAATAQSAENAGLLVDQALQAAVSAPSGVAFVDFPMDHAFSMSSDNGRPGALTELPAGPTPAGDALDRAAGLLSTAQRPVIMAGTNVWWGHAEAALLRLVEERHIPVLMNGMARGVVPADHRLAFSRARSKALGEADVALIVGVPMDFRLGFGGVFGSTTQLIVADRVEPAREHPRPVAAGLYGDLTATLSALAGSGGTDHQGWIEELATAETMARDLEKAELVDDRIPLHPMRVYAELAALLERDALVVIDAGDFGSYAGRMIDSYLPGCWLDSGPFGCLGSGPGYALAAKLARPQRQVVLLQGDGAFGFSGMEWDTLVRHNVAVVSVIGNNGIWGLEKHPMEALYGYSVVAELRPGTRYDEVVRALGGHGELVSVPAELRPALERAFASGLPAVVNVLTDPSVAYPRRSNLA fold2_MD_idx004960 test +thiamine diphosphate CC(=O)C(=O)[O-] MSKKGSDIIVESLINHEVPYIFGIPGAKIDGVFDALVDKGPELILARHEQNAAFMAQGIGRLTGEPGLVIATSGPGASNLATGLVTATAEGDPVLALAGQVKRSDLSKLTRQSMNNAALFSPITKFSTEIQDPETLSENIANAYRIAKTAKKGATFLSIPQDVTDSPVTGEAIKPLSAPKLGHASAGTIAALAERIKQAKLPVLLLGMRASARKVTAAIRELVAITGLPVVETFQGAGIISKELEEHFFGRVGLFRNQPGDRLLKRSDLVIAIGYDPIEYEARNWNAEKDARVIVIDEVQMEIDQYMQPEEELIGDMSKNILKLSEAFSEPILTEDAQDYLETLQEKLTIKEVKTSTIENRLHPLEIVQTLQEKTTNEMTVTVDVGSHYIWMARHFRSYEPRHLLFSNGMQTLGVALPWAISAALVRPNTQIISVSGDGGFLFSAQELETAVRLKQNIVHIIWNDGSYDMVKFQEEMKYNRSSGVDFGPVDFVKYAEAFGAKGVRVHSQAEFAAALEEGMQTEGPVIIDVPVDYSDNQELGKTLLPDQLY fold2_MD_idx004965 test +acetyl-coa O=C[C@H](O)COP(=O)(O)O MNELPGTSDTPLLDQIHGPKDLKRLSREQLPALTEELRGEIVRVCSRGGLHLASSLGAVDIITALHYVLDSPRDRILFDVGHQAYAHKILTGRRDQMADIKKEGGISGFTKVSESEHDAITVGHASTSLANALGMALARDAQGKDFHVAAVIGDGSLTGGMALAALNTIGDMGRKMLIVLNDNEMSISENVGAMNKFMRGLQVQKWFQEGEGAGKKAVEAVSKPLADFMSRAKNSTRHFFDPASVNPFAAMGVRYVGPVDGHNVQELVWLLERLVDLDGPTILHIVTTKGKGLSYAEADPIYWAGPAKFDPATGEYVPSSAYSWSAAFGEAVTEWAKTDPRTFVVTPAMREGSGLVEFSRVHPHRYLDVGIAEEVAVTTAAGMALQGMRPVVAIYSTFLQRAYDQVLHDVAIEHLNVTFCIDRAGIVGADGATHNGVFDLSFLRSIPGVRIGLPKDAAELRGMLKYAQTHDGPFAIRYPRGNTAQVPAGTWPDLKWGEWERLKGGDDVVILAGGKALDYALKAAEDLPGVGVVNARFVKPLDEEMLREVGGRARALITVEDNTVVGGFGGAVLEALNSMNLHPTVRVLGIPDEFQEHATAESVHARAGIDAPAIRTVLAELGVDVPIEV fold2_MD_idx004973 test +d-glucosamine 1-phosphate O=C1Nc2ccccc2C1=O MSSCSRVALVTGANKGIGFAITRDLCSKFSGDVVLTARDEARGKAAVQQLQAEGLSPRFHQLDIDDLQSIRALRDFLLKEYGGLDVLINNAGIAFKNADPTPFHIQAEVTMKTNFFGTQDVCTELLPLIKPQGRVVNVSSMLSLRALKNCSPELQQKFRSDTITEEELVGLMNKFVEDTKRGMHEKEGWPNSAYGVTKIGVTVLSRIHARELSQQRRADKILLNACCPGWVRTDMAGPKATKSPEEGAETPVYLALLPPDAEGPHGQFVQEKKVEQW fold2_WT_idx004978 test +d-glucosamine 1-phosphate O=C[C@H](O)COP(=O)(O)O MNELPGTSDTPLLDQIHGPKDLKRLSREQLPALTEELRGEIVRVCSRGGLHLASSLGAVDIITALHYVLDSPRDRILFDVGHQAYAHKILTGRRDQMADIKKEGGISGFTKVSESEHDAITVGHASTSLANALGMALARDAQGKDFHVAAVIGDGSLTGGMALAALNTIGDMGRKMLIVLNDNEMSISENVGAMNKFMRGLQVQKWFQEGEGAGKKAVEAVSKPLADFMSRAKNSTRHFFDPASVNPFAAMGVRYVGPVDGHNVQELVWLLERLVDLDGPTILHIVTTKGKGLSYAEADPIYWHGPAKFDPATGEYVPSSAYSWSAAFGEAVTEWAKTDPRTFVVTPAMREGSGLVEFSRVHPHRYLDVGIAEEVAVTTAAGMALQGMRPVVAIFSTFLQRAYDQVLHDVAIEHLNVTFCIDRAGIVGADGATHNGVFDLSFLRSIPGVRIGLPKDAAELRGMLKYAQTHDGPFAIRYPRGNTAQVPAGTWPDLKWGEWERLKGGDDVVILAGGKALDYALKAAEDLPGVGVVNARFVKPLDEEMLREVGGRARALITVEDNTVVGGFGGAVLEALNSMNLHPTVRVLGIPDEFQEHATAESVHARAGIDAPAIRTVLAELGVDVPIEV fold2_MD_idx004983 test +d-glucosamine 1-phosphate CC(=O)C(=O)[O-] MNELPGTSDTPLLDQIHGPKDLKRLSREQLPALTEELRGEIVRVCSRGGLHLASSLGAVDIITALHYVLDSPRDRILFDVGHQAYAHKILTGRRDQMADIKKEGGISGFTKVSESEHDAITVGHASTSLANALGMALARDAQGKDFHVAAVIGDGSLTGGMALAALNTIGDMGRKMLIVLNDNEMSISENVGAMNKFMRGLQVQKWFQEGEGAGKKAVEAVSKPLADFMSRAKNSTRHFFDPASVNPFAAMGVRYVGPVDGHNVQELVWLLERLVDLDGPTILHIVTTKGKGLSYAEADPIYWHGPAKFDPATGEYVPSSAYSWSAAFGEAVTEWAKTDPRTFVVTPAMREGSGLVEFSRVHPHRYLDVGIAEEVAVTTAAGMALQGMRPVVAIYSTFLQRAYDQVLHDVAIEHLNVTFCIDRAGIVGADGATKNGVFDLSFLRSIPGVRIGLPKDAAELRGMLKYAQTHDGPFAIRYPRGNTAQVPAGTWPDLKWGEWERLKGGDDVVILAGGKALDYALKAAEDLPGVGVVNARFVKPLDEEMLREVGGRARALITVEDNTVVGGFGGAVLEALNSMNLHPTVRVLGIPDEFQEHATAESVHARAGIDAPAIRTVLAELGVDVPIEV fold2_MD_idx004985 test +acetyl-coa CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O MGELRVRSVLVTGANRGIGLGFVQHLLALSNPPEWVFATCRDPKGQRAQELQKLASKHPNLVIVPLEVTDPASIKAAAASVGERLKGSGLNLLINNAGIARANTIDNETLKDMSEVYTTNTIAPLLLSQAFLPMLKKAAQENPGSGLSCSKAAIINISSTAGSIQDLYLWQYGQALSYRCSKAALNMLTRCQSMGYREHGIFCVALHPGWVKTDMGGTLEDKSRVTVDESVGGMLKVLSNLSEKDSGAFLNWEGKVMAW fold2_WT_idx004991 test +acetyl-coa O=C(O)CCC(=O)C(=O)O MSVSAFNRRWAAVILEALTRHGVRHICIAPGSRSTPLTLAAAENSAFIHHTHFDERGLGHLALGLAKVSKQPVAVIVTSGTAVANLYPALIEAGLTGEKLILLTADRPPELIDCGANQAIRQPGMFASHPTHSISLPRPTQDIPARWLVSTIDHALGTLHAGGVHINCPFAEPLYGEMDDTGLSWQQRLGDWWQDDKPWLREAPRLESEKQRDWFFWRQKRGVVVAGRMSAEEGKKVALWAQTLGWPLIGDVLSQTGQPLPCADLWLGNAKATSELQQAQIVVQLGSSLTGKRLLQWQASCEPEEYWIVDDIEGRLDPAHHRGRRLIANIADWLELHPAEKRQPWCVEIPRLAEQAMQAVIARRDAFGEAQLAHRICDYLPEQGQLFVGNSLVVKLIDALSQLPAGYPVYSNKGASGIDGLLSTAAGVQRASGKPTLAIVGDLSALYDLNALALLRQVSAPLVLIVVNNNGGQIFSLLPTPQSERERFYLMPQNVHFEHAAAMFELKYHRPQNWQELETAFADAWRTPTTTVIEMVVNDTDGAQTLQQLLAQVSHL fold2_MD_idx004995 test +benzoyl-coa C=COC(C)=O MAGSTEFVVRSLERVMVAPSQPSPKAFLQLSTLDNLPGVRENSFNTLLVYNASDRVSADPAKVIRQALSKVLVYYSPFAGRLRKKENGDLEVECTGEGALFVEAMADTDLSVLGDLDDYSPSHEQLLFCLPPDTDIEDIHPLVVQVTRFTCGGFVVGMSFCHGICDGLGAGQFLIAMGEMARGEIKPSSEPIWKRELLKPEDPLYRFQYYHFRLIRPPSTFGKIVQGSLVITSETINCIKQCLREESKEFCSAFEVVSALAWIARTRALQIPHSENVKLIFAMDMRKLFNPPLSKGYYGNFVGTVCAMDNVKDLLSGSLLRVVRIIKKAKVSLNEHFTSTIVTPRSGSDESVNYENIVGFGDRRRLGFDEVDFGWGHADNVSLMQHGLKRVSVVQSYFLFIRPPKNNPDGIKILSFMPPSIVKSFKFEMETMTNKYVTKP fold2_MD_idx005012 test +benzyl alcohol COc1cc(/C=C/CO)ccc1O MGSVEGERTTVGWAARDPSGTLSPYTFNLRNTGPDDVYIKVHYCGICHSDLHQIKNDLGMSNYPMVPGHEVVGEVIEVGSNVTKFKVGEVVGAGLIVGSCRNCRACKSDIEQYCAKKIWNCNDVYTDGKPTQGGFAETMVVNQNFVVKIPEGMSPEQVAPLLCAGVTVYSPLSHFGLKESGLRGGILGLGGVGHMGVKIAKAMGHNVTVISSSEKKKQEALEHLGADDYVVSSDETQMQKIADSLDYIIDTVPVGHPLEPYLSLLKVDGKLILMGVINTPLQFVSPMVMLGRKTITGSFIGSIKETEEMLGFWKEKGLSSMIEVVKMDYINKAFERLEKNDVRYRFVVDVAGSKLDQ fold2_WT_idx005014 test +cinnamoyl-coa COc1cc(/C=C/CO)ccc1O MGSLASERTVVGWAARDAAGHLSPYTYTVRNTGPEDVVVKVLYCGICHTDIHQAKNHLGASKYPMVPGHEVVGEVVEVGPEVSKHRVGDVVGVGVIVGCCRECRPCKANVEQYCNKRIWSYNDVYTDGRPTQGGFASTMVVDQKFVVPIPAGLAPEQAAPLLCAGVTVYSPLKHFGLTAPGLRGGILGLGGVGHMGVKVAKALGHHVTVISSSSRKRAEAMDDLGADAYLVSSDAGAMAAAADSLDYIIDTVPVHHPLEPYLALLRLDGKHVLLGVVGEPLSFVSPMVMLGRKSVTGSFIGSVDETAELLRFCVDKGLTSQIEVVKMGYVNEALERLERNDVRYRFVVDVAGSNIEEQAAAAGAPAN fold2_WT_idx005017 test +acetyl-coa COc1cc(/C=C/C=O)ccc1O MSKSPEEEHPVKAFGWAARDQSGHLSPFNFSRRATGEEDVRFKVLYCGICHSDLHSIKNDWGFSMYPLVPGHEIVGEVTEVGSKVKKVNVGDKVGVGCLVGACHSCESCANDLENYCPKMILTYASIYHDGTITYGGYSDHMVANERYIIRFPDNMPLDGGAPLLCAGITVYSPLKYFGLDEPGKHIGIVGLGGLGHVAVKFAKAFGSKVTVISTSPSKKEEALKNLGADSFLVSRDQEQMQAAAGTLDGIIDTVSAVHPLLPLFGLLKSHGKLILVGAPEKPLELPAFSLIAGRKIVAGSGIGGMKETQEMIDFAAKHNITADIEVISTDYLNTAMERLAKNDVRYRFVIDVGNTLAATKP fold2_WT_idx005029 test +malonyl-coa CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](C)[C@@H](N)[C@@H]1O MSKAVKRLFDIIASASGLIVLSPVFLVLIYLIRKNLGSPVFFIRERPGKDGKPFKMVKFRSMRDALDSDGIPLPDSERLTDFGKKLRATSLDELPELWNVLKGEMSLVGPRPLLMQYLPLYNKFQNRRHEMKPGITGWAQVNGRNALSWDEKFSCDVWYTDNFSFWLDMKILFLTVKKVLIKEGISAQGEATMPPFAGNRKLAVIGAGGHGKVVAELAAALGTYGEIVFLDDRTQGSVNGFPVIGTTLLLENSLSPEQFDITVAVGNNRIRRQITENAAALGFKLPVLIHPDATVSPSAIIGQGSVVMAKAVVQAGSVLKDGVIVNTAATVDHDCLLDAFVHISPGAHLSGNTRIGEESRIGTGACSRAQTTVGSGVTAGAGAVIVCDIPDGMTVAGNPAKPLTGKNPKTGTA fold2_MD_idx005031 test +2-methylmalonyl-coa CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CC(=O)O MAPAMEYSTQNGQGEGKKRASVLAIGTTNPEHFILQEDYPDFYFRNTNSEHMTELKEKFKRICVKSHIRKRHFYLTEEILKENQGIATYGAGSLDARQRILETEVPKLGQEAALKAIAEWGQPISKITHVVFATLSGFMMPGADYVITRLLGLNRTVRRVMLYNQGCFAGGTALRVAKDLAENNEGARVLVVCAENTAMTFHAPNESHLDVIVGQAMFSDGAAALIIGACPDVASGERAVFNILSASQTIVPGSDGAITAHFYEMGMSYFLKEDVIPLFRDNIAAVMEEAFSPLGVSDWNSLFYSIHPGGRGIIDGVAGNLGIKDENLVATRHVLGEYGNMGSACVMFILDELRKSSKVNGKPTTGDGKEFGCLIGLGPGLTVEAVVLQSVPILQ fold2_MD_idx005032 test +propanoyl-coa COc1cc(/C=C/C=O)ccc1O MDMEQGCKTAHGWAARDASGHLSPYSFSARIQGDADVTIKVLFCGICHTDLHVIKNEWGNAMYPVVPGHEVVGVVTDVGHGVTKFKAGDTVGVGYFVDSCRTCESCSTGHENYCPDLVLTSNGVDHHHHGATTKGGFSDVLVVSQDFVVRVPESLPLDGAAPLLCAGVTVYSPMAQYALNEPGKHLGVVGLGGLGHMAVKFAKAFGMTVTVISSSPGKRDEALGRLGADAFLVSHDAAQMKAAAATLDGIIDTVSAGHQIVPLLALLKPMGQMVVVGAPSTPLELPAYAIITGGKRVAGNGVGSVADCQAMLDFAGEHGVTADIEVVQMDYVNTAIERLEKNDVRYRFVIDVAGSKMEETVA fold2_WT_idx005033 test +acetyl-coa CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CC(=O)O MATLCRPSVSVPEHVITMEETLELARRRHTDHPQLPLALRLIENTGVRTRHIVQPIEDTLEHPGFEDRNKVYEREAKSRVPAVIQRALDDAELLATDIDVIIYVSCTGFMMPSLTAWLINEMGFDSTTRQIPIAQLGCAAGGAAINRAHDFCTAYPEANALIVACEFCSLCYQPTDLGVGSLLCNGLFGDGIAAAVVRGRGGTGVRLERNGSYLIPKTEDWIMMDVKATGFHFLLDKRVPATMEPLAPALKELAGEHGWDASDLDFYIVHAGGPRILDDLSTFLEVDPHAFRFSRATLTEYGNIASAVVLDALRRLFDEGGVEEGARGLLAGFGPGITAEMSLGCWQTADVRRGIRQDVTRTAARGVSRRVRQA fold2_MD_idx005034 test +l-serine O=C(O)[C@@H]1CCN1 MDAESIEWKLTANLRNGPTFFQPLADSIEPLQFKLIGSDTVATAFPVFDTKYIPDSLINYLFKLFNLEIESGKTYPQLHSLTKQGFLNYWFHSFAVVVLQTDEKFIQDNQDWNSVLLGTFYIKPNYAPRCSHNCNAGFLVNGAHRGQKVGYRLAQVYLNWAPLLGYKYSIFNLVFVTAQASWKIWDKLNFQRIGLVPHAGILNGFSEPVDAIIYGKDLTKIEPEFLSME fold2_MD_idx005050 test +coenzyme a CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MDAESIEWKLTANLRNGPTFFQPLADSIEPLQFKLIGSDTVATAFPVFDTKYIPDSLINYLFKLFNLEIESGKTYPQLHSLTKQGFLNYWFHSFAVVVLQTDEKFIQDNQDWNSVLVGTFYIKPNYAPRCSHNCNAGFLVNGAHRGQKVGYRLAQVYLNWAPLLGYKYSIFNLVFVTNQASWKIWDKLNFQRIGLVPHAGILNGFSEPVDAIIYGKDLTKIEPEFLSME fold2_MD_idx005056 test +o-acetyl-l-serine O=C(O)[C@@H]1CCN1 MDAESIEWKLTANLRNGPTFFQPLADSIEPLQFKLIGSDTVATAFPVFDTKYIPDSLINYLFKLLNLEIESGKTYPQLHSLTKQGFLNYWFHSFAVVVLQTDEKFIQDNQDWNSVLLGTFYIKPNYAPRCSHNCNAGFLVNGAHRGQKVGYRLAQVYLNWAPLLGYKYSIFNLVFVTNQASWKIWDKLNFQRIGLVPHAGILNGFSEPVDAIIYGKDLTKIEPEFLSME fold2_MD_idx005059 test +l-serine OC1OC[C@@H](O)[C@H](O)[C@H]1O MKVAVITGASRGIGEAIARALARDGYALALGARSVDRLEKIAHELMQEQGVEVFYHHLDVSKAESVEEFSKKVLERFGDVDVVVANAGLGYFKRLEELSEEEFHEMIEVNLLGVWRTLKAFLDSLKRTGGLALVTTSDVSARLIPYGGGYVSTKWAARALVRTFQIENPDVRFFELRPGAVDTYFGGSKPGKPKEKGYLKPDEIAEAVRCLLKLPKDVRVEELMLRSVYQRPEY fold2_WT_idx005061 test +l-serine CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MDAESIEWKLTANLRNGPTFFQPLADSIEPLQFKLIGSDTVATAFPVFDTKYIPDSLINYLFRLLNLEIESGKTYPQLHSLTKQGFLNYWFHSFAVVVLQTDEKFIQDNQDWNSVLVGTFYIKPNYAPRCSHNCNAGFLVNGAHRGQKVGYRLAQVYLNWAPLLGYKYSIFNLVFVTNQASWKIWDKLNFQRIGLVPHAGILNGFSEPVDAIIYGKDLTKIEPEFLSME fold2_MD_idx005062 test +l-serine O=C(O)[C@@H]1CCN1 MDAESIEWKLTANLRNGPTFFQPLADSIEPLQFKLIGSDTVATAFPVFDTKYIPDSLINYLFKLFNLEIESGKTYPQLHSLTKQGFLNYWFHSFAVVVLQTDEKFIQDNQDWNSVLLGTFYIKPNYAPRCSHNCNAGFLVNGAHRGQKVGYRLAQVYLNWAPLLGFKYSIFNLVFVTNQASWKIWDKLNFQRIGLVPHAGILNGFSEPVDAIIYGKDLTKIEPEFLSME fold2_MD_idx005064 test +acetyl phosphate CCC=O MSYRMFDYLVPNVNFFGPNAISVVGERCQLLGGKKALLVTDKGLRAIKDGAVDKTLHYLREAGIEVAIFDGVEPNPKDTNVRDGLAVFRREQCDIIVTVGGGSPHDCGKGIGIAATHEGDLYQYAGIETLTNPLPPIVAVNTTAGTASEVTRHCVLTNTETKVKFVIVSWRNLPSVSINDPLLMIGKPAALTAATGMDALTHAVEAYISKDANPVTDAAAMQAIRLIARNLRQAVALGSNLQARENMAYASLLAGMAFNNANLGYVHAMAHQLGGLYDMPHGVANAVLLPHVARYNLIANPEKFADIAELMGENITGLSTLDAAEKAIAAITRLSMDIGIPQHLRDLGVKEADFPYMAEMALKDGNAFSNPRKGNEQEIAAIFRQAF fold2_WT_idx005096 test +tryptamine CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CCC(=O)O MPIRVPDELPAVNFLREENVFVMTTSRASGQEIRPLKVLILNLMPKKIETENQFLRLLSNSPLQVDIQLLRIDSRESRNTPAEHLNNFYCNFEDIQDQNFDGLIVTGAPLGLVEFNDVAYWPQLKQVLEWSKDHVTSTLFVCWAVQAALNILYGIPKQTRTEKLSGVYEHHILHPHALLTRGFDDSFLAPHSRYADFPAALIRDYTDLEILAETEEGDAYLFASKDKRIAFVTGHPEYDAQTLAQEFFRDVEAGLDPDVPYNYFPHNDPQNTPRASWRSHGNLLFTNWLNYYVYQITPYDLRHMNPTLD fold2_MD_idx005102 test +tryptamine O=C(O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MTTTPFNRLLLTGAAGGLGKVLRERLKGYAEVLRLSDISPMAPAAGPHEEVITCDLADKAAVHTLVEGVDAIIHFGGVSTEHAFEEILGPNICGVFHVYEAARKHGVKRIIFASSNHTIGFYRQDERIDAHAPRRPDSYYGLSKCYGEDVASFYFDRYGIETVSIRIGSSFPQPQNLRMLCTWLSYDDLVQLIERGLFTPGVGHTIVYGASDNRTVWWDNRHAAHLGYVPKDSSETFRAAVEAQPAPAADDPSMVYQGGAFAVAGPFN fold2_WT_idx005104 test +coenzyme a O=C([O-])[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O MLNRLLVTGAAGGVGSAIRPHLGTLAHEVRLSDIVDLGAAEAHEEIVACDLADAQAVHDLVKDCDGIIHLGGVSVERPWNDILQANIIGAYNLYEAARNLGKPRIVFASSNHTIGYYPRTTRIDTEVPRRPDSLYGLSKCFGEDLASLYYHKFDIETLNIRIGSCFPKPKDARMMATWLSVDDFMRLMKRAFVAPKLGCTVVYGASANTESWWDNDKSAFLGWVPQDSSEIWREEIEQQAGEIDPDDPAVIYQGGKFVAAGHPDDAE fold2_WT_idx005113 test +oxaloacetate N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MDESSVCMNGNHGRSRWSLKGTTALVTGGSKGIGYATVEELAGLGATVYTCSRNENELQQCLEIWREKGFKVEGSICDLLVRTEHEKLMQTVADVFDGKLNILVNNAGVVIHKEAKDFTEKDYNIIMGTNFEAAYHLSQIAYPLLKASQNGNVIFLSSIAGFSALPSVSLYSASKGAINQMTKNLACEWAKDNIRVNSVAPGVIVTPLVEAAIKKNPQQKDEIDNFVVKTPMGRAGKPGEVAAVIAFLCFPAASYVTGQIIWADGGFTANGGF fold2_WT_idx005127 test +udp-d-glucose CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS MVTFLEKISERAKKLNKTIALPETEDIRTLQAAAKILERGIADIVLVGNEADIKALAGDLDLSKAKIVDPKTYEKKDEYINAFYELKKHKGITLENAAEIMSDYVYFAVMMAKLGEVDGVVSGAAHSSSDTLRPAVQIVKTAKGAALASAFFIISVPDCEYGSDGTFLFADSGMVEMPSVEDVANIAVISAKTFELLVQDVPKVAMLSYSTKGSAKSKLTEATIASTKLAQELAPDIAIDGELQVDAAIVPKVAASKAPGSPVAGKANVFIFPDLNCGNIAYKIAQRLAKAEAYGPITQGLAKPINDLSRGCSDEDIVGAVAITCVQAAAQDK fold2_MD_idx005148 test +d-fructose CC(C)[C@@H]1CC[C@@H](C)CC1=O MADTFTQRYALVTGANKGIGFEICRQLASKGIVVILASRDEKRGLEARERLLKESRSISDGDVVFHQLDVVDPASVVVVADFIKTKFGRLDILAHPFHPKTNGKMIETLKDAKECIETNYYGTKRITEALIPLLQKSDSPTIVNVSSALSTLLLQPNEWAKGVFSSEDSSLNEEKVEEVLHEFHKDFIDGKLQQNNWPPNFAAYKVSKEAVNAYTRIIARKYPSFCINSVCPGFVRTDICYSLGQLSEAEGAEAPVKLALLPRGGPSGSFFFREEALSLY fold2_WT_idx005149 test +maltose CCCCCCO MATFVELSTKAKMPIVGLGTWKSPLGKVKEAVKVAIDAGYRHIDCAYVYQNEHEVGEAIQEKIQEKAVKREDLFIVSKLWPTFFERPLVRKAFEKTLKDLKLSYLDVYLIHWPQGFKSGDDLFPKDDKGNAIGGKATFLDAWEAMEELVDEGLVKALGVSNFSHFQIEKLLNKPGLKYKPVTNQVECHPYLTQEKLIQYCHSKGITVTAYSPLGSPDRPWAKPEDPSLLEDPKIKEIAAKHKKTAAQVLIRFHIQRNVIVIPKSVTPARIVENIQVFDFKLSDEEMATILSFNRNWRACNVLQSSHLEDYPFNAEY fold2_WT_idx005157 test +dimboa CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MTTSESPDAYTESFGAHTIVKPAGPPRVGQPSWNPQRASSMPVNRYRPFAEEVEPIRLRNRTWPDRVIDRAPLWCAVDLRAGNQALIDPMSPARKRRMFDLLVRMGYKEIEVGFPSASQTDFDFVREIIEQGAIPDDVTIQVLTQCRPELIERTFQACSGAPRAIVHFYNSTSILQRRVVFRANRAEVQAIATDGARKCVEQAAKYPGTQWRFEYSPESYTGTELEYAKQVCDAVGEVIAPTPERPIIFNLPATVEMTTPNVYADSIEWMSRNLANRESVILSLHPHNDRGTAVAAAELGFAAGADRIEGCLFGNGERTGNVCLVTLGLNLFSRGVDPQIDFSNIDEIRRTVEYCNQLPVHERHPYGGDLVYTAFSGSHQDAINKGLDAMKLDADAADCDVDDMLWQVPYLPIDPRDVGRTYEAVIRVNSQSGKGGVAYIMKTDHGLSLPRRLQIEFSQVIQKIAEGTAGEGGEVSPKEMWDAFAEEYLAPVRPLERIRQHVDAADDDGGTTSITATVKINGVETEISGSGNGPLAAFVHALADVGFDVAVLDYYEHAMSAGDDAQAAAYVEASVTIASPAQPGEAGRHASDPVTIASPAQPGEAGRHASDPVTSKTVWGVGIAPSITTASLRAVVSAVNRAAR fold2_MD_idx005167 test +diboa O=Cc1cccc([N+](=O)[O-])c1 MSIKLNSGYEMPLVGFGCWKVDNATCADTVYNAIKVGYRLFDAAMDYGNCKEIGEGINRALDEGLVARDELFITSKLWNSYHDPKNVELALKKVLSDMKLDYIDLFLIHFPIAFKFVPFEEKYPPAFYCGDGDNFHYEDVPLLETWKAMEKLTKGGKAKSIGISNFSAALIYDLLRGAEIKPAVLQIEHHPYLQQPRLIEYVQSQGIAITAYSSFGPQSFLELKHSKALDTPTLFEHKTITSIADKYKKTPAQVLLRWASQRDIAIIPKSNNPDRLLQNLEVNDFNLSKEDFDEISKLDQDLRFNNPWDWDTKNRIPIFA fold2_WT_idx005168 test +lacto-n-biose O=CC(=O)C[C@H](O)[C@H](O)CO MATFVELSTKAKMPIVGLGTWKSPLGKVKEAVKVAIDAGYRHIDCAYVYQNEHEVGEAIQEKIQEKAVKREDLFIVSKLWPTFFERPLVRKAFEKTLKDLKLSYLDVYLIHWPQGFKSGDDLFPKDDKGNAIGGKATFLDAWEAMEELVDEGLVKALGVSNFSHFQIEKLLNKPGLKYKPVTNQVECHPYLTQEKLIQYCHSKGITVTAYSPLGSPDRPWAKPEDPSLLEDPKIKEIAAKHKKTAAQVLIRFHIQRNVIVIPKSVTPARIVENIQVFDFKLSDEEMATILSFNRNWRACNVLQSSHLEDYPFNAEY fold2_WT_idx005169 test +udp-n-acetyl-d-glucosamine O=CC(O)CO MAHAPCFADAKTQSFKLLSGHSIPAVGLGTWKSGDKAGNAVYTAITEGGYRHIDTAAQYGVHEEVGNALQSALKAGINRKALFVTSKVWCEDLSPERVRPALKNTLEELQLDYLDLYLIHWPIHLKKGAHMPPEAGEVLEFDIGGVWREMEKLVKVGLVRDIGISNFTVKKLEKLLNFAEIKPSVCQMEMHPGWRKHKMFEICRKYGIHTTAYSPLGSSERDLLSDPTVLKIANKLNKSPGQLLVRWAVQRGTSVIPKSTNPERIKENIQVFGWEIPAEDFQILSSLSEQKRVLDGEDLFVNKTHGPFRSAAELWDGEV fold2_WT_idx005175 test +d-glucose OC[C@@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O AHNIVLYTGAKMPILGLGTWKSPPGKVTEAVKVAIDLGYRHIDCAHVYQNENEVGLALQAKLQEKVVKREDLFIVSKLWCTYHDKDLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKDFFPLDEDGNVIPSEKDFVDTWTAMEELVDEGLVKAIGVSNFNHLQVEKILNKPGLKYKPAVNQIECHPYLTQEKLIQYCNSKGIVVTAYSPLGSPDRPWAKPEDPSILEDPRIKAIADKYNKTTAQVLIRFPIQRNLIVIPKSVTPERIAENFQVFDFELDKEDMNTLLSYNRDWRACALVSCASHRDYPFHEEF fold2_WT_idx005178 test +udp CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MREWKIIDSTLREGEQFEKANFSTQDKVEIAKALDEFGIEYIEVTTPVASPQSRKDAEVLASLGLKAKVVTLIQCRLDAAKVAVETGVQGIDLLFGTSKYLRAAHGRDIPRIIEEAKEVIAYIREAAPHVEVRFSAEDTFRSEEQDLLAVYEAVAPYVDRVGLADTVGVATPRQVYALVREVRRVVGPRVDIEFHGHNDTGCAIANAYEAIEAGATHVDTTILGIGERNGITPLGGFLARMYTLQPEYVRRKYKLEMLPELDRMVARMVGVEIPFNNYITGETAFSHKAGMHLKAIYINPEAYEPYPPEVFGVKRKLIIASRLTGRHAIKARAEELGLHYGEEELHRVTQHIKALADRGQLTLEELDRILREWITA fold2_MD_idx005183 test +maltotetraose CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MSVSEANGTETIKPPMNGNPYGPNPSDFLSRVNNFSIIESTLREGEQFANAFFDTEKKIQIAKALDNFGVDYIELTSPVASEQSRQDCEAICKLGLKCKILTHIRCHMDDARVAVETGVDGVDVVIGTSQYLRKYSHGKDMTYIIDSATEVINFVKSKGIEVRFSSEDSFRSDLVDLLSLYKAVDKIGVNRVGIADTVGCATPRQVYDLIRTLRGVVSCDIECHFHNDTGMAIANAYCALEAGATHIDTSILGIGERNGITPLGALLARMYVTDREYITHKYKLNQLRELENLVADAVEVQIPFNNYITGMCAFTHKAGIHAKAILANPSTYEILKPEDFGMSRYVHVGSRLTGWNAIKSRAERLNLHLTDAQAKELTVRIKKLADVRTLAMDDVDRVLREYHADLSDADRITKEASA fold2_MD_idx005185 test +l-rhamnose O=C(O)CCC(=O)C(=O)O MSVSEANGTETIKPPMNGNPYGPNPSDFLSRVNNFSIIESTLREGEQFANAFFDTEKKIQIAKALDNFGVDYIELTSPVASEQSRQDCEAICKLGLKCKILTHIRCHMDDARVAVETGVDGVDVVIGTSQYLRKYSHGKDMTYIIDSATEVINFVKSKGIEVRFSSEDSFRSDLVDLLSLYKAVDKIGVNRVGIADTVGCATPRQVYDLIRTLRGVVSCDIQCHFHNDTGMAIANAYCALEAGATHIDTSILGIGERNGITPLGALLARMYVTDREYITHKYKLNQLRELENLVADAVEVQIPFNNYITGMCAFTHKAGIHAKAILANPSTYEILKPEDFGMSRYVHVGSRLTGWNAIKSRAEQLNLHLTDAQAKELTVRIKKLADVRTLAMDDVDRVLREYHADLSDADRITKEASA fold2_MD_idx005186 test +1-o-feruloyl-beta-d-glucose CC(=O)C=O MAHAPCFADAKTQSFKLLSGHSIPAVGLGTWKSGDKAGNAVYTAITEGGYRHIDTAAQYGVHEEVGNALQSALKAGINRKALFVTSKVWCEDLSPERVRPALKNTLEELQLDYLDLYLIHWPIHLKKGAHMPPEAGEVLEFDIGGVWREMEKLVKVGLVRDIGISNFTVKKLEKLLNFAEIKPSVCQMEMHPGWRKHKMFEICRKYGIHTTAYSPLGSSERDLLSDPTVLKIANKLNKSPGQLLVRWAVQRGTSVIPKSTNPERIKENIQVFGWEIPAEDFQILSSLSEQKRVLDGEDLFVNKTHGPFRSAAELWDGEV fold2_WT_idx005190 test +cyanidin 3,7-di-o-beta-d-glucoside CC(C)=CCC/C(C)=C\CO MATFVELSTKAKMPIVGLGTWKSPLGKVKEAVKVAIDAGYRHIDCAYVYQNEHEVGEAIQEKIQEKAVKREDLFIVSKLWPTFFERPLVRKAFEKTLKDLKLSYLDVYLIHWPQGFKSGDDLFPKDDKGNAIGGKATFLDAWEAMEELVDEGLVKALGVSNFSHFQIEKLLNKPGLKYKPVTNQVECHPYLTQEKLIQYCHSKGITVTAYSPLGSPDRPWAKPEDPSLLEDPKIKEIAAKHKKTAAQVLIRFHIQRNVIVIPKSVTPARIVENIQVFDFKLSDEEMATILSFNRNWRACNVLQSSHLEDYPFNAEY fold2_WT_idx005191 test +aklavinone O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO MPAALLIGAITHSMPEWNDLSSILTLKEFPSGTREDFIRNCRDGQYDDVVAIYRSNTSTKFTGPFDAELLSFLPSSLKYIAHNGAGYDNIDVAACTKKGIAVSSTPVAVNNATADVAIFLMIGALRQAYIPVTSLREGKFLGQTGLGHDPQNKVLGILGMGGIGREVARRARAFGMTIQYHNRSRLSPELEDGATYVSFDELLANSDVLSLNLALNASTRHIIGKTEFQKMKDGVIIVNTARGALIDEKALVEALESGKVWSAGLDVYENEPAIEPGLVNNPRVMLLPHIGTMTYETQREMELLVLNNLRSGVETGKMITLVPEQKDVFGK fold2_WT_idx005203 test +dtdp-2-deoxy-beta-l-fucose CN1CC[C@]23c4c5ccc(O)c4O[C@H]2[C@@H](O)C=C[C@H]3[C@H]1C5 MDPKHQRVTLNDGHSIPVLGFGTYAPDEVPKSEAGEAAKIAIDVGFRHIDTAHAYQNEEEVGLAIRSKIADGTVKREDVFCTTKLWCTFFRPELVRKGLEQSLRKLQLDYVDLYLMHYPIAMKPGEEMFPTDEHGKTISDTVDICATWEAMEKCKDAGLAKSIGVSNFNHKQLEKILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSKDIVLVAYSALGSSRDPKWVDQSSPVLLEDPVIGALAKKHKQSPALIALRYQLQRGVVVLAKSFIEREIKENIKVFGFQLSSEDMKALDGLNQNLRYCPAHFYIGHPHYPFSDEY fold2_WT_idx005205 test +dtdp-2-deoxy-beta-l-fucose CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MSVSEANGTETIKPPMNGNPYGPNPSDFLSRVNNFSIIESTLREGEQFANAFFDTEKKIQIAKALDNFGVDYIELTSPVASEQSRQDCEAICKLGLKCKILTHIRCHMDDARVAVETGVDGVDVVIGTSQYLRKYSHGKDMTYIIDSATEVINFVKSKGIEVRFASEDSFRSDLVDLLSLYKAVDKIGVNRVGIADTVGCATPRQVYDLIRTLRGVVSCDIECHFHNDTGMAIANAYCALEAGATHIDTSILGIGERNGITPLGALLARMYVTDREYITHKYKLNQLRELENLVADAVEVQIPFNNYITGMCAFTHKAGIHAKAILANPSTYEILKPEDFGMSRYVHVGSRLTGWNAIKSRAEQLNLHLTDAQAKELTVRIKKLADVRTLAMDDVDRVLREYHADLSDADRITKEASA fold2_MD_idx005205 test +d-glycerate CC(=O)C(=O)[O-] MTKVETRLEILDVTLRDGEQTRGVSFSTSEKLNIAKFLLQKLNVDRVEIASARVSKGELETVQKIMEWAATEQLTERIEILGFVDGNKTVDWIKDSGAKVLNLLTKGSLHHLEKQLGKTPKEFFTDVSFVIEYAIKSGLKINVYLEDWSNGFRNSPDYVKSLVEHLSKEHIERIFLPDTLGVLSPEETFQGVDSLIQKYPDIHFEFHGHNDYDLSVANSLQAIRAGVKGLHASINGLGERAGNTPLEALVTTIHDKSNSKTNINEIAITEASRLVEVFSGKRISANRPIVGEDVFTQTAGVHADGDKKGALYANPILPERFGRKRSYALGKLAGKASISENVKQLGMVLSEVVLQKVLERVIELGDQNKLVTPEDLPFIIADVSGRTGEKVLTIKSCNIHSGIGIRPHAQIELEYQGKIHKEISEGDGGYDAFMNALTKITNRLGISIPKLIDYEVRIPPGGKTDALVETRITWNKSLDLEEDQTFKTMGVHPDQTVAAVHATEKMLNQILQPWQI fold2_MD_idx005211 test +alpha-d-glucose 1-phosphate N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MTDQVFGKVSKVVCVGAGYVGGPTCAMIAHKCPHITVTVVDMNTAKIAEWNSDKLPIYEPGLDEIVFAARGRNLFFSSDIPKAIAEADLIFISVNTPTKMYGRGKGMAPDLKYVESVSRTIAQYAGGPKIVVEKSTVPVKAAESIGCILREAQKNNENLKFQVLSNPEFLAEGTAMKDLANPDRVLIGGESSPEGLQAVAELVRIYENWVPRNRIITTNTWSSELSKLVANAFLAQRISSINSISAVCEATGAEISEVAHAVGYDTRIGSKFLQASVGFGGSCFQKDVLSLVYLCESLNLPQVADYWQGVININNWQRRRFADKIIAELFNTVTDKKIAIFGFAFKKNTGDTRESSAIHVIKHLMEEHAKLSVYDPKVQKSQMLNDLASVTSAQDVERLITVESDPYAAARGAHAIVVLTEWDEFVELNYSQIHNDMQHPAAIFDGRLILDQKALREIGFRTFAIGTSPDQAYNLFGTAGY fold2_WT_idx005214 test +d-glycerate N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MRLCVIGAGYVGLVTAACFAEMGNQVRCVERDRERVARLRRGEMPIYEPGLESILRDQLDAARLTFTASLAEGLADAEVVFIAVGTPCGEDGSADLSHVLAVAEQLGAQLRQACIVVNKSTVPVGTAERVEEIIRLGLARRRKRFRVAVASNPEFLKEGSAVDDFRRPDRVIIGSAETQAGETLRQLYAPFLRNHERVLLMGRREAEFSKYAANAFLATKISFMNEMAGLCALTGVDIEDVRRGMGSDKRIGTHFIYAGCGYGGSCFPKDVRALIRSAEQQGYDSQILRAVEARNARQKELLFETLGELFQGRWQGRTVALWGLAFKPGTDDLREAPSLVLLEALLRHGVRVRAHDPVANAGVAARYPEAVACARLTLHDSPYAAVEGADALVLVTEWKQFRQPDFQKIRGSMRTPLLVDGRNLYAPARMAELGFIYQGIGRPRAGHCKASAA fold2_WT_idx005216 test +2-o-(alpha-d-glucopyranosyl)glycerol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKISVFGSGYVGLVQAAVLAEVGHDVLCMDIDRNKVERLAQGLASIYEPGLDALLREGLDSGRLRFSSDARLAVEHGRVQFIAVGTPPGEDGAADLGAVFVVADAIAEHRRKPVIVVEKSTVPVGTGDRLRAHIERRLEADGRELEFEIVSNPEFLKEGSAVADCRRPDRIVVGCDNEEVRQVMRELYEPFNRNHDRMLFMGLRSAELTKYAANGMLATKISFINQIAELAEHLGADIEAVRQGIGADPRIGYHFIYPGCGYGGSCFPKDMRALIHSAEQAHCSSDLLQAVEAINRRQKHKLFERIRVFYDGDLRGKTFALWGLAFKPNTDDMRDAPSRELMEALWRHGAQVRAYDPEAMQETQRLYGHDERLSLMGTPEATLGGADALVICTEWQQFKAPDFELLKERLKAPVIFDGRNLYDPERMARHGFHYYPMGRGQSCSLPINEASLAQEDGMRLLRQA fold2_WT_idx005217 test +sucrose O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MKIVMIGAGYVGLVSGACLADFGHDVICVDKDAGKIADLEANRMPIYEPGLAQLVKSNVETGRLSFSLDLPAAVADADAIFIAVGTPSRRGDGHADLSYVFAATREIGAALTGPTVVVTKSTVPVGTGDQVERILRDVAPDIEAAVVSNPEFLREGAAIGDFKRPDRIVIGTTDERARAVMRAIYRPLYLNEAPLLFTARRTAELIKYAANAFLATKITFINEIADLCEQVDADVKDVARGIGLDNRIGPKFLHAGPGFGGSCFPKDTLALLKTAEDHESPMRIVEAVVQVNEQRKRAMGRKVIQAAGGDVRGKRIGVLGLTFKPNTDDMRDAPALAIVQTLLDGGAEVRAFDPEGMEAARPMLPDVTLVGDPYAAAEGADALVIVTEWDLFRALDLKRVARLMALPILVDLRNIYPPEEALAAGFSYTSVGRSAVSGDFAAVQPKMAEDAATG fold2_WT_idx005222 test +inosine CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MTKVETRLEILDVTLRDGEQTRGVSFSTSEKLNIAKFLLQKLNVDRVEIASARVSKGELETVQKIMEWAATEQLTERIEILGFVDGNKTVDWIKDSGAKVLNLLTKGSLHHLEKQLGKTPKEFFTDVSFVIEYAIKSGLKINVYLEDWSNGFRNSPDYVKSLVEHLSKEHIERIFLPDTLGVLSPEETFQGVDSLIQKYPDIHFEFHGHNDYDLSVANSLQAIRAGVKGLHASINGLGERAGNTPLEALVTTIHDKSNSKTNINEIAITEASRLVEVFSGKRISANRPIVGEDVFTQTAGVHAAGDKKGNLYANPILPERFGRKRSYALGKLAGKASISENVKQLGMVLSEVVLQKVLERVIELGDQNKLVTPEDLPFIIADVSGRTGEKVLTIKSCNIHSGIGIRPHAQIELEYQGKIHKEISEGDGGYDAFMNALTKITNRLGISIPKLIDYEVRIPPGGKTDALVETRITWNKSLDLEEDQTFKTMGVHPDQTVAAVHATEKMLNQILQPWQI fold2_MD_idx005232 test +5-phospho-alpha-d-ribose 1-diphosphate CC(=O)C(=O)[O-] MTKVETRLEILDVTLRDGEQTRGVSFSTSEKLNIAKFLLQKLNVDRVEIASARVSKGELETVQKIMEWAATEQLTERIEILGFVDGNKTVDWIKDSGAKVLNLLTKGSLHHLEKQLGKTPKEFFTDVSFVIEYAIKSGLKINVYLEDWSNGFRNSPDYVKSLVEHLSKEHIERIFLPDTLGVLSPEETFQGVDSLIQKYPDIHFEFHGHNDYDLSVANSLQAIRAGVKGLHASINGLGERAGNTPLEALVTTIHDKSNSKTNINEIAITEASRLVEVFSGKRISANRPIVGEDVFTQTAGVHAAGDKKGNLYANPILPERFGRKRSYALGKLAGKASISENVKQLGMVLSEVVLQKVLERVIELGDQNKLVTPEDLPFIIADVSGRTGEKVLTIKSCNIHSGIGIRPHAQIELEYQGKIHKEISEGDGGYDAFMNALTKITNRLGISIPKLIDYEVRIPPGGKTDALVETRITWNKSLDLEEDQTFKTMGVHPDQTVAAVHATEKMLNQILQPWQI fold2_MD_idx005240 test +nad+ O[C@@H]1CCCc2ccccc21 MSSRQPFVRLNDGHCIPALGFGTYKPIEVPKSKSLEAANLAIGVGYRHIDTAYAYQIEEEIGQAIQSNIKAGIVKREDMFITTKLWCTCFQPELVRPSLEKSLKKLQLEHVDLFIMHYPVPMKAGDNDFPLDEQGKLLLDTVDFCATWEALEKCKDAGLVKSIGVSNFNHRQLERILNKPGLKYKPVCNQVECHVYNNQSKLLDYCKSKDIVLVAFGALGTQRYKEWVDQDSPVLLNDPVLCGVAKKNKRSPALIALRYLVQRGVVPLAQSFYESEMKENLQVFEFQLSPEDMKILDGLNKNFRYLPAQFFADHPEYPFSEEY fold2_WT_idx005244 test +5-phospho-alpha-d-ribose 1-diphosphate OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O MNIKKFAKQATVLTFTTALLAGGATQAFAKETNQKPYKETYGISHITRHDMLQIPEQQKNEKYQVPEFDSSTIKNISSAKGLDVWDSWPLQNADGTVANYHGYHIVFALAGDPKNADDTSIYMFYQKVGETSIDSWKNAGRVFKDSDKFDANDSILKDQTQEWSGSATFTSDGKIRLFYTDFSGKHYGKQTLTTAQVNVSASDSSLNINGVEDYKSIFDGDGKTYQNVQQFIDEGNYSSGDNHTLRDPHYVEDKGHKYLVFEANTGTEDGYQGEESLFNKAYYGKSTSFFRQESQKLLQSDKKRTAELANGALGMIELNDDYTLKKVMKPLIASNTVTDEIERANVFKMNGKWYLFTDSSGSKMTIDGITSNDIYMLGYVSNSLTGPYKPLNKTGLVLKMDLDPNDVTFTYSHFAVPQAKGNNVVITSYMTNRGFYADKQSTFAPSFLLNIKGKKTSVVKDSILEQGQLTVNK fold2_MD_idx005254 test +5-phospho-alpha-d-ribose 1-diphosphate CC(=O)C(=O)c1ccccc1 MDPKHQRAALNDGHSIPVLGLGTYAPDAVPKSEAGEATKIAIDVGYRHIDSSHAYQNEEEVGLAIRSKITDGTVKREDIFYTSKLWCTFFRPELVRTGLEQSLKKLQLDYVDLYLMHYPAAMKPGKELYPKDEQGKIMHDTVDICATWEAMEKCKDAGLAKSIGVSNFNHRQLEMILSKPGLKYKPVCNQVECHLYLNQSKLLDFCKSKDIVLVAYGALGSSRDPKWVDQSYPVLLEDPVICALAKKHKRSPALIALRYQLQRGVVVLAKSFIEKEIKENIQVFEFQLSSEDMKALDGLNKNLRYYPADL fold2_WT_idx005257 test +cmp-n-acetylneuraminate Cc1cc(=O)oc2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)ccc12 MFPSRRKAAQLPWEDGRSGLLSGGLPRKCSVFHLFVACLSLGFFSLLWLQLSCSGDVARAVRGQGQETSGPPRACPPEPPPEHWEEDASWGPHRLAVLVPFRERFEELLVFVPHMRRFLSRKKIRHHIYVLNQVDHFRFNRAALINVGFLESSNSTDYIAMHDVDLLPLNEELDYGFPEAGPFHVASPELHPLYHFKTYVGGILLLSKQHYRLCNGMSNRFWGWGREDDEFYRRIKGAGLQLFRPSGITTGYKTFRHLHDPAWRKRDQKRIAAQKQEQFKVDREGGLNTVKYHVASRTALSVGGAPCTVLNIMLDCDKTATPWCTFS fold2_MD_idx005259 test +dimethylallyl diphosphate O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MFPSRRKAAQLPWEDGRSGLLSGGLPRKCSVFHLFVACLSLGFFSLLWLQLSCSGDVARAVRGQGQETSGPPRACPPEPPPEHWEEDASWGPHRLAVLVPFRERFEELLVFVPHMRRFLSRKKIRHHIYVLNQVDHFRFNRAALINVGFLESSNSTDYIAMHDVDLLPLNEELDYGFPEAGPFHVASPELHPLYHYKTYVGGILLLSKQHYRLCNGMSNRFWGWGREDDEFYRRIKGAGLQLFRPSGITTGYKTFRHLHDPAWRKRDQKKIAAQKQEQFKVDREGGLNTVKYHVASRTALSVGGAPCTVLNIMLDCDKTATPWCTFS fold2_MD_idx005261 test +geranyl diphosphate C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O MDPKHQRAALNDGHSIPVLGLGTYAPDAVPKSEAGEATKIAIDVGYRHIDSSHAYQNEEEVGLAIRSKIADGTVKREDVFYTSKLWCTFFRPELVRTGLEQSLKKLQLDYVDLYLMHFPVAMKPGKELYPKDEQGKIILDIVDICATWEAMEKCRDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSIDVVLVAYGALGSSRDPKWVDQSYPVLLEDPVICALAKKHKRSPALIALRYQLQRGVVVLAKSFIEKEIKENIQVFEFQLSSEDMKALDGLNKNLRYYPADIFIGYPNYPFSDEY fold2_WT_idx005264 test +agmatine CC(=O)C(C)=O MDPKHQRAALNDGHSIPVLGLGTYAPDAVPKSEAGEATKIAIDVGYRHIDSSHAYQNEEEVGLAIRSKIADGTVKREDVFYTSKLWCTFFRPELVRTGLEQSLKKLQLDYVDLYLMHFPVAMKPGKELYPKDEQGKIILDIVDICATWEAMEKCRDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSIDVVLVAYGALGSSRDPKWVDQSYPVLLEDPVICALAKKHKRSPALIALRYQLQRGVVVLAKSFIEKEIKENIQVFEFQLSSEDMKALDGLNKNLRYYPADIFIGYPNYPFSDEY fold2_WT_idx005267 test +ctp O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MFPSRRKAAQLPWEDGRSGLLSGGLPRKCSVFHLFVACLSLGFFSLLWLQLSCSGDVARAVRGQGQETSGPPRACPPEPPPEHWEEDASWGPHRLAVLVPFRERFEELLVFVPHMRRFLSRKKIRHHIYVLNQVDHFRFNRAALINVGFLESSNSTDYIAMHDVDLLPLNEELDYGFPEAGPFHVASPELHPLYRYKTYVGGILLLSKQHYRLCNGMSNRFWGWGREDDEFYRRIKGAGLQLFRPSGITTGYKTFRHLHDPAWRKRDQKRIAAQKQEQFKVDREGGLNTVKYHVASRTALSVGGAPCTVLNIMLDCDKTATPWCTFS fold2_MD_idx005274 test +reduced glutathione C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 MDPKHQRVTLNDGHSIPVLGFGTYAPDEVPKSEAGEAAKIAIDVGFRHIDTAHAYQNEEEVGLAIRSKIADGTVKREDVFCTTKLWCTFFRPELVRKGLEQSLRKLQLDYVDLYLMHYPIAMKPGEEMFPTDEHGKTISDTVDICATWEAMEKCKDAGLAKSIGVSNFNHKQLEKILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSKDIVLVAYSALGSSRDPKWVDQSSPVLLEDPVIGALAKKHKQSPALIALRYQLQRGVVVLAKSFIEREIKENIKVFGFQLSSEDMKALDGLNQNLRYCPAHFYIGHPHYPFSDEY fold2_WT_idx005277 test +1-chloro-2,4-dinitrobenzene CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C MDPKHQRAALNDGHSIPVLGLGTYAPDAVPKSEAGEATKIAIDVGYRHIDSSHAYQNEEEVGLAIRSKIADGTVKREDVFYTSKLWCTFFRPELVRTGLEQSLKKLQLDYVDLYLMHFPVAMKPGKELYPKDEQGKIILDIVDICATWEAMEKCRDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSIDVVLVAYGALGSSRDPKWVDQSYPVLLEDPVICALAKKHKRSPALIALRYQLQRGVVVLAKSFIEKEIKENIQVFEFQLSSEDMKALDGLNKNLRYYPADIFIGYPNYPFSDEY fold2_WT_idx005285 test +4-chloro-3,5-dinitrobenzoic acid CC(O)=N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O MTSTGRFTLPSEENFAEKTKELAELWGADAIRNSDGTHLDEAVLALGKKIYNAYFPTRAHNEWITLHMDETPQVYLLTDRILAESDTVDIPLMESFFAEQLKPNRDADPHKYWEVVDRTTGEVVDSANWTLDADEDTVHVSGVAAWHEYTVSFLAYIIWDSVEMYNHLTNDWGDKEHEIPFDIYHPATRKFVFDTFEQWLKDSPQTDVVRFTTFFYQFTLLFDEKRREKVVDWFGCACTVSPRALDDFEAKYGYRLRPEDFVDGGAYNSAWRVPRKAQRDWIDFLSGFVRENVKQLADMSHAAGKEAMMFLGDQWIGTEPYKDGFDELGLDAVVGAIGDGTTTRMIADIPGVKYTEGRFLPYFFPDTFYEGNDPSIEGLDNWRKARRAILRSPISRMGYGGYLSLAAKFPKFVDTVTHIANEFRDIHDRTGGVAAEGELNVAILNSWGKMRSWMAFTVAHALPNKQTYSYYGILESLSGMRVNVRFISFDDVLAHGIDSDIDVIINGGPVDTAFTGGDVWTNPKLVETVRAWVRGGGAFVGVGEPSSAPRFQTGRFFQLADVIGVDEERYQTLSVDKYFPPVVPDHFITADVPVDPAAREAWEQAGYRIPLSGCGGGQSIKPLGGIDFGEPVLNTYPVNENVTLLRADGGQVQLATNDYGKGRGVYISGLPYSAANARLLERVLFYASHNEDKYAAWSSSNPECEVAHFPEQGLYCVINNTDQPQKTTVTLADGTTEDFDLPDSGIAWREA fold2_MD_idx005299 test +1-chloro-2,4-dinitrobenzene O=C1CCCc2ccccc21 MDPKHQRAALNDGHSIPVLGLGTYAPDAVPKSEAGEATKIAIDVGYRHIDSSHAYQNEEEVGLAIRSKITDGTVKREDIFYTSKLWCTFFRPELVRTGLEQSLKKLQLDYVDLYLMHYPAAMKPGKELYPKDEQGKIMHDTVDICATWEAMEKCKDAGLAKSIGVSNFNHRQLEMILSKPGLKYKPVCNQVECHLYLNQSKLLDFCKSKDIVLVAYGALGSSRDPKWVDQSYPVLLEDPVICALAKKHKRSPALIALRYQLQRGVVVLAKSFIEKEIKENIQVFEFQLSSEDMKALDGLNKNLRYYPADL fold2_WT_idx005304 test +bromoacetate OC1C=CC=CC1O MDPKHQRAALNDGHSIPVLGLGTYAPDAVPKSEAGEATKIAIDVGYRHIDSSHAYQNEEEVGLAIRSKIADGTVKREDVFYTSKLWCTFFRPELVRTGLEQSLKKLQLDYVDLYLMHFPVAMKPGKELYPKDEQGKIILDIVDICATWEAMEKCRDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSIDVVLVAYGALGSSRDPKWVDQSYPVLLEDPVICALAKKHKRSPALIALRYQLQRGVVVLAKSFIEKEIKENIQVFEFQLSSEDMKALDGLNKNLRYYPADIFIGYPNYPFSDEY fold2_WT_idx005309 test +reduced glutathione CC(C)=CCC/C(C)=C/CC/C(C)=C/CO MSSRQPFVRLNDGHCIPALGFGTYKPIEVPKSKSLEAANLAIGVGYRHIDTAYAYQIEEEIGQAIQSNIKAGIVKREDMFITTKLWCTCFQPELVRPSLEKSLKKLQLEHVDLFIMHYPVPMKAGDNDFPLDEQGKLLLDTVDFCATWEALEKCKDAGLVKSIGVSNFNHRQLERILNKPGLKYKPVCNQVECHVYNNQSKLLDYCKSKDIVLVAFGALGTQRYKEWVDQDSPVLLNDPVLCGVAKKNKRSPALIALRYLVQRGVVPLAQSFYESEMKENLQVFEFQLSPEDMKILDGLNKNFRYLPAQFFADHPEYPFSEEY fold2_WT_idx005314 test +reduced glutathione CC(C)=CCC/C(C)=C/CO MDPKHQRAALNDGHSIPVLGLGTYAPDAVPKSEAGEATKIAIDVGYRHIDSSHAYQNEEEVGLAIRSKIADGTVKREDVFYTSKLWCTFFRPELVRTGLEQSLKKLQLDYVDLYLMHFPVAMKPGKELYPKDEQGKIILDIVDICATWEAMEKCRDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSIDVVLVAYGALGSSRDPKWVDQSYPVLLEDPVICALAKKHKRSPALIALRYQLQRGVVVLAKSFIEKEIKENIQVFEFQLSSEDMKALDGLNKNLRYYPADIFIGYPNYPFSDEY fold2_WT_idx005320 test +reduced glutathione O=C(O)[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O MSVSPAAPASGIRRPCYLVLSAHDFRTPRRANIHFITDQLALRGTTRFFSLRYSRLSRMKGDMRLPLDDTANTVVSHNGVDCYLWRTTVHPFNTRRSWLRPVEDAMFRWYAAHPPKQLLDWMRESDVIVFESGIAVAFIELAKRVNPAAKLVYRASDGLSTINVASYIEREFDRVAPTLDVIALVSPAMAAEVASRDNVFHVGHGVAHNLDQLGDPSPYAEGIHAVAVGSMLFDPEFFVVASKAFPQVTFHVIGSGMGRHPGYGDNVIVYGEMKHAQTIGYIKHARFGIAPYASEQVPVYLADSSMKLLQYDFFGLPAVCPNAVVGPYKSRFGYTPGNADSVIAAITQALEAPRVRYRQCLNWSDTTDRVLDPRAYPETRLYPHPPTAAPQLSSEAALSH fold2_MD_idx005320 test +reduced glutathione C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O MDPKHQRAALNDGHSIPVLGLGTYAPDAVPKSEAGEATKIAIDVGYRHIDSSHAYQNEEEVGLAIRSKIADGTVKREDVFYTSKLWCTFFRPELVRTGLEQSLKKLQLDYVDLYLMHFPVAMKPGKELYPKDEQGKIILDIVDICATWEAMEKCRDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSIDVVLVAYGALGSSRDPKWVDQSYPVLLEDPVICALAKKHKRSPALIALRYQLQRGVVVLAKSFIEKEIKENIQVFEFQLSSEDMKALDGLNKNLRYYPADIFIGYPNYPFSDEY fold2_WT_idx005332 test +1-chloro-2,4-dinitrobenzene N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2[nH]1 MSLVVFPFKHEHPEVLLHNVRVAAAHPRVHEVLCIGYERDQTYEAVERAAPEISRATGTPVSVRLQERLGTLRPGKGDGMNTALRYFLEETQWERIHFYDADITSFGPDWITKAEEAADFGYGLVRHYFPRASTDAMITWMITRTGFALLWPHTELSWIEQPLGGELLMRREVAAMLYEDERVRRRSDWGIDTLYTFVTVQQGVSIYECYIPEGKAHRLYGGLDDLRTALVECFAAIQSLQHEVVGQPAIHRQEHPHRVPVHIAERVGYDVEATLHRLMQHWTPRQVELLELFTTPVREGLRTCQRRPAFNFMDEMAWAATYHVLLEHFQPGDPDWEELLFKLWTTRVLNYTMTVALRGYDYAQQYLYRMLGRYRYQAALENGRGHPVPPRAALSTA fold2_MD_idx005334 test +1-chloro-2,4-dinitrobenzene N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MTHLNIANRVDSFFIPCVTLFGPGCARETGARARSLGARKALIVTDAGLHKMGLSEVVAGHIREAGLQAVIFPGAEPNPTDVNVHDGVKLFEREECDFIVSLGGGSSHDCAKGIGLVTAGGGHIRDYEGIDKSTVPMTPLISINTTAGTAAEMTRFCIITNSSNHVKMAIVDWRCTPLIAIDDPSLMVAMPPALTAATGMDALTHAIEAYVSTAATPITDACAEKAIVLIAEWLPKAVANGDSMEARAAMCYAQYLAGMAFNNASLGYVHAMAHQLGGFYNLPHGVCNAILLPHVSEFNLIAAPERYARIAELLGENIGGLSAHDAAKAAVSAIRTLSTSIGIPAGLAGLGVKADDHEVMASNAQKDACMLTNPRKATLAQVMAIFAAAM fold2_WT_idx005337 test +1-chloro-2,4-dinitrobenzene O=C([O-])[C@H](O)CO MSLVVFPFKHEHPEVLLHNVRVAAAHPRVHEVLCIGYERDQTYEAVERAAPEISRATGTPVSVRLQERLGTLRPGKGDGMNTALRYFLEETQWERIHFYDADITSFGPDWITKAEEAADFGYGLVRHYFPRASTAAMITWMITRTGFALLWPHTELSWIEQPLGGELLMRREVAAMLYEDERVRRRSDWGIDTLYTFVTVQQGVSIYECYIPEGKAHRLYGGLDDLRTMLVECFAAIQSLQHEVVGQPAIHRQEHPHRVPVHIAERVGYDVEATLHRLMQHWTPRQVELLELFTTPVREGLRTCQRRPAFNFMDEMAWAATYHVLLEHFQPGDPDWEELLFKLWTTRVLNYTMTVALRGYDYAQQYLYRMLGRYRYQAALENGRGHPVPPRAALSTA fold2_MD_idx005338 test +phosphoenolpyruvate N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MESNGVPMITLSSGIRMPALGMGTVETMEKGTEREKLAFLKAIEVGYRHFDTAAAYQTEECLGEAIAEALQLGLIKSRDELFITSKLWCADAHADLVLPALQNSLRNLKLDYLDLYLIHHPVSLKPGKFVNEIPKDHILPMDYKSVWAAMEECQTLGFTRAIGVCNFSCKKLQELMATANSPPVVNQVEMSPTLHQKNLREYCKANNIMITAHSVLGAVGAAWGTKAVMHSKVLHQIAVARGKSVAQVSMRWVYQQGASLVVKSFNEARMKENLKIFDWELTAEDMEKISEIPQSRTSSAAFLLSPTGPFKTEEEFWDEKD fold2_WT_idx005342 test +shikimate 3-phosphate O=C([O-])[C@H](O)CO MSLVVFPFKHEHPEVLLHNVRVAAAHPRVHEVLCIGYERDQTYEAVERAAPEISRATGTPVSVRLQERLGTLRPGKGDGMNTALRYFLEETQWERIHFYDADITSFGPDWITKAEEAADFGYGLVRHYFPRASTDAMITWMITRTGFALLWPHTELSWIEQPLGGALLMRREVAAMLYEDERVRRRSDWGIDTLYTFVTVQQGVSIYECYIPEGKAHRLYGGLDDLRTMLVECFAAIQSLQHEVVGQPAIHRQEHPHRVPVHIAERVGYDVEATLHRLMQHWTPRQVELLELFTTPVREGLRTCQRRPAFNFMDEMAWAATYHVLLEHFQPGDPDWEELLFKLWTTRVLNYTMTVALRGYDYAQQYLYRMLGRYRYQAALENGRGHPVPPRAALSTA fold2_MD_idx005346 test +atp O=C1C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]1O MNDSILLGLIGQGLDLSRTPAMHEAEGLAQGRATVYRRIDTLGSRASGQDLKTLLDAALYLGFNGLNITHPYKQAVLPLLDEVSEQATQLGAVNTVVIDANGHTTGHNTDVSGFGRGMEEGLPNAKLDSVVQVGAGGVGNAVAYALVTHGVQKLQVADLDTSRAQALADVINNAVGREAVVGVDARGIEDVIAAADGVVNATPMGMPAHPGTAFDVSCLTKDHWVGDVVYMPIETELLKAARALGCETLDGTRMAIHQAVDAFRLFTGLEPDVSRMRETFLSL fold2_WT_idx005354 test +atp O=C([O-])[C@H](O)CO MSLVVFPFAHEHPEVLLHNVRVAAAHPRVHEVLCIGYERDQTYEAVERAAPEISRATGTPVSVRLQERLGTLRPGKGDGMNTALRYFLEETQWERIHFYDADITSFGPDWITKAEEAADFGYGLVRHYFPRASTDAMITWMITRTGFALLWPHTELSWIEQPLGGELLMRREVAAMLYEDERVRRRSDWGIDTLYTFVTVQQGVSIYECYIPEGKAHRLYGGLDDLRTMLVECFAAIQSLQHEVVGQPAIHRQEHPHRVPVHIAERVGYDVEATLHRLMQHWTPRQVELLELFTTPVREGLRTCQRRPAFNFMDEMAWAATYHVLLEHFQPGDPDWEELLFKLWTTRVLNYTMTVALRGYDYAQQYLYRMLGRYRYQAALENGRGHPVPPRAALSTA fold2_MD_idx005355 test +putrescine N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSQQAILAGLIGRGIQLSRTPALHEHEGDAQALRYLYRLIDADQLQLDDSALPGLLEAAQHTGFTGLNITYPFKQAILPLLDELSDEARGIGAVNTVVLKDGKRVGHNTDCLGFAEGLRRGLPDVARRQVVQMGAGGAGSAVAHALLGEGVERLVLFEVDATRAQALVDNLNTHFGAERAVLGTDLATALAEADGLVNTTPVGMAKLPGTPLPVELLHPRLWVAEIIYFPLETELLRAARALGCRTLDGSNMAVFQAVKAFELFSGRQADAARMQAHFASFT fold2_WT_idx005367 test +putrescine N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MDQYVVFGNPIGHSKSPLIHRLFAEQTGQDLEYATLLAPLDEFSDCARGFFKQGSGGNVTVPFKEEAFRLCDSLTPRARRAGAVNTLSKLADGTLQGDNTDGAGLVRDLTVNAGVELAGKRILILGAGGAVRGVLEPILAHKPQSLVIANRTVEKAEQLAREFDELGPVVASGFAWLQEPVDVIINATSASLAGELPPIADSLVEAGRTVCYDMMYGKEPTPFCQWATKLGAAKVLDGLGMLAEQAAEAFFIWRGVRPDTAPVLAELRRQLARG fold2_WT_idx005368 test +putrescine C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C MEKGDTHILVFPFPAQGHINPLLQLSKHLIAKGIKVSLVTTLHVSNHMQLQGAYSNSVKIEVISDGSEDRLETDTMRQYLDRFRQKMTKNLEDFLQKAMVSSNPPKFIIYDSTMPWVLEVAKEFGLDRAPFYTQSCALNSINYHVLHGQLKLPPETPTISLPSMPLLRPSDLPAYDFDPASTDTIIDLLTSQYSNIQDANLLFCNTFDKLEGEIIQWMETLGRPVKTVGPTVPSAYLDKRVENDKHYGLSLFKPNEDVCLKWLDSKPSGSVLYVSYGSLVEMGEEQLKELALGIKETGKFFLWVVRDTEAEKLPPNFVESVAEKGLVVSWCSQLEVLAHPSVGCFFTHCGWNSTLEALCLGVPVVAFPQWADQVTNAKFLEDVWKVGKRVKRNEQRLASKEEVRSCIWEVMEGERASEFKSNSMEWKKWAKEAVDEGGSSDKNIEEFVAMLKQT fold2_MD_idx005370 test +putrescine N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MINAQTQLYGVIGFPVKHSLSPVFQNALIRYAGLNAVYLAFEINPEELKKAFEGFKALKVKGINVTVPFKEEIIPLLDYVEDTAKEIGAVNTVKFENGKAYGYNTDWIGFLKSLKSLIPEVKEKSILVLGAGGASRAVIYALVKEGAKVFLWNRTKEKAIKLAQKFPLEVVNSPEEVIDKVQVIVNTTSVGLKDKDPEIFNYDLIKKDHVVVDIIYKETKLLKKAKEKGAKLFDGLPMLLWQGIEAFKIWNGCEVPYSVAERSVRDLRG fold2_WT_idx005370 test +putrescine N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MLYLGVIGYPIKHSVSPAMHNAALQHEGIEGIYLAFEVKPDRLRDAVFGAKALGFRGLNVTIPFKESVVEFVELEGEAAKIKTVNTIDLVEMVGYNTDVYGVKAALSGTELGGKTALVVGAGGAGKAAALALLDMGSTVIVANRTEEKGREAVEMLRRYGECIFWPLSRVEELKGKVDVVVNATPLGMRGFKAEIPVPPSMLDGVELVFDTVYNPMETPLIREAKKRGCKVVYGIEMLVHQGAKAFEIWTGIEPDVGVMREAALRALRF fold2_WT_idx005371 test +5-mercapto-2-nitrobenzoate N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKFAVIGNPISHSLSPLMHHANFQSLNLENTYEAINVPVNQFQDIKKIISEKSIDGFNVTIPHKERIIPYLDDINEQAKSVGAVNTVLVKDGKWIGYNTDGIGYVNGLKQIYEGIEDAYILILGAGGASKGIANELYKIVRPTLTVANRTMSRFNNWSLNINKINLSHAESHLDEFDIIINTTPAGMNGNTDSVISLNRLASHTLVSDIVYNPYKTPILIEAEQRGNPIYNGLDMFVHQGAESFKIWTNLEPDIKAMKNIVIQKLKGEL fold2_WT_idx005380 test +o-acetyl-l-serine O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1 METYAVFGNPIAHSKSPFIHQQFAQQLNIEHPYGRVLAPINDFINTLNAFFSAGGKGANVTVPFKEEAFARADELTERAALAGAVNTLMRLEDGRLLGDNTDGVGLLSDLERLSFIRPGLRILLIGAGGASRGVLLPLLSLDCAVTITNRTVSRAEELAKLFAHTGSIQALSMDELEGHEFDLIINATSSGISGDIPAIPSSLIHPGIYCYDMFYQKGKTPFLAWCEQRGSKRNADGLGMLVAQAAHAFLLWHGVLPDVEPVIKQLQEELSA fold2_WT_idx005394 test +o-acetyl-l-serine O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1 MGSVPFTTSDLQTSTSGFRSSPTLLCTPLMGTTVDQMLIEMRKAKEIGADLVEIRLDCLRNFNPHQDLQILIKQSPLPTLVTYRPVWEGGQYEGDESKRQDALRLAMQLGAHYIDVELEVAHDFNSSILGKKPDNFKIIVSSHNFHNTPSAEAIGNLVARIQATGADIAKIATTALDITDCARIFQITVHSQIPIIGIVMGERGLISRILSPKFGGYLTYGALEAGAISAPGQPTAKDLLDLYNFRLIRPDTKVYGIIGKPVGHSKSPLLFNASYKSVGLNAVYLHFLVDDVEKFFNTYSAVDFASGCSCTIPHKEAALKCMDEIDPIAKKIGAINNIVRRPDGTLTAFNTDYIGAISAIEDGLRGLNGVSSGASPLAGKLFVVLGAGGAGKSLAYGAAQKGARVVVANRTFERAKELADKVGGQAMTLAEVENFHPEEGMVLANTTSVGMKPKIDETPLAKHALKHYCLVFDAIYTPKDTRLLREARETGAVIVYGTEMLIRQGFEQYKNFTGLPAPEELFRTLMEKHA fold2_WT_idx005395 test +sulfide OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MANKTKKPIYPFEDWVIRETQFSIDTNYRNETIFTLANGYIGMRGTFEERYSGPKNTSFNGTYINGFYEIHDIVYPEGGYGFAKIGQTMLNVADSKIIKLYVDGEEFDLLQGKILFYERVLDMKKGFVERKVKWESPTGKILEVKIKRIVSLNRQHLAAISFTMQPVNFTGKIRFVSAIDGNVSNINDSEDVRVGSNLKGKVLKTIDKSVEGLKGWIVQKTQKSNFSYACAIDNVLVADSKYEVSNSLEEDGVKVIVDLEAEKGTSYTLNKFISYYTSKDFDENKLVALALEEIEKAKNDGFETIEKEQEEFLNSFWKDADVIIEGDKALQQGIRFNEFHLLQSVGRDGKTNIAAKGLTGGGYEGHYFWDSDIYIMPFFLYTKPEIAKALVMYRYNLLDAARSRAKELGHKGALYPWRTIDGPECSAYFPAGTAQYHINADIVYALKRYVEATNDVDFLYDYGCEILFETARFWEDLGAYIPLKGNKFCINCVTGPDEYTALVDNNAYTNYMAKMNLEYAYDIANKMKKEVPQKYQKVASKLNLKDEEIVAWKKAADNMYLPYSKELDIIPQDDSFLYKERITVDEIPEDQFPLLLHWHYLNIYRYQICKQPDVLLLMFLQREKFTKDELKKNYDYYEPITTHDSSLSPAIFSILALEIGYTDKAYKYFMMTARMDLDDYNDNVKDGIHAASMAGTWSAVVNGFGGMRVYTNELHFEPRLPKEWNLLSFNVRYKGRKINVKLTKENVVFALLEGEPIEIYYFDKKILLEKGEIK fold2_MD_idx005398 test +o-acetyl-l-serine O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1 MSQQAILAGLIGRGIQLSRTPALHEHEGDAQALRYLYRLIDADQLQLDDSALPGLLEAAQHTGFTGLNITYPFKQAILPLLDELSDEARGIGAVNTVVLKDGKRVGHNTDCLGFAEGLRRGLPDVARRQVVQMGAGGAGSAVAHALLGEGVERLVLFEVDATRAQALVDNLNTHFGAERAVLGTDLATALAEADGLVNTTPVGMAKLPGTPLPVELLHPRLWVAEIIYFPLETELLRAARALGCRTLDGSNMAVFQAVKAFELFSGRQADAARMQAHFASFT fold2_WT_idx005401 test +cyanide OC[C@@H](O)C(O)[C@H](O)CO MNILEKLFSLKRKVALVTGGGQGIGKAIAQALAAAGAAVLIMDINEETARRTVEEIKEKGGEADFYVGDVTKEEDCFGAVKKALDRWGKLDIGVNNAGIGDWCEAENYPVEKWKKVIDVNLVGVFLSAKAEFHAMKERKYGKIINIASMSGHIVNKPQKQTAYNASKAGVIHLTRSLAAEWAPYGIRVNSISPGYIRTPLIESPNVKDLVPLWLDMIPLGRLGEVDDLIGAAIFLASPASDYMTGHDLVIDGGYTVW fold2_WT_idx005407 test +sulfide O=C(CO)[C@H](O)[C@H](O)CO MNILEKLFSLKRKVALVTGGGQGIGKAIAQALAAAGAAVLIMDINEETARRTVEEIKEKGGEADFYVGDVTKEEDCFGAVKKALDRWGKLDIGVNNAGIGDWCEAENYPVEKWKKVIDVNLVGVFLSAKAEFHAMKERKYGKIINIASMSGHIVNKPQKQTAYNASKAGVIHLTRSLAAEWAPYGIRVNSISPGYIRTPLIESPNVKDLVPLWLDMIPLGRLGEVDDLIGAAIFLASPASDYMTGHDLVIDGGYTVW fold2_WT_idx005408 test +phosphoenolpyruvate N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MKKVERFEVPRTIIFGPGALEKTPEVIPPSGRVLIITGKSSTRKYAERVAELLKQNCEIISYDQVELEKPGFDLVIGIGGGRPLDMAKVYSYIHKKPFVAIPTSASHDGIASPYVSFSLTQRFSKYGKISSSPVAIIADTSIILSAPSRLLKAGIGDLLGKIIAVRDWQLAHRLKGEEYSEYAAHLSLTSYKIAVGNAQKIKNFIREEDVRVLVKALIGCGVAMGIAGSSRPCSGSEHLFAHAIEVRVEKEDEVVHGELVALGTIIMAYLHGINWRRIKRIADIIGLPTSLRQANIDVDLALEALTTAHTLRPDRYTILGDGLSREAAKRALEDVELI fold2_WT_idx005415 test +d-arabinose 5-phosphate OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O MSSLDINEQRALIKSAHRYISEKLEDHFSSEFLPKALVICGSGLSGISTKIADEPKPLILSYSTIPGFKVSTVPGHSGELIFGYMNGAPVVLMNGRLHSYEGHSLAETVHPIRALHLLGSINVLIVTNAAGGINASFKAGDLMCVYDHINFPGLCGFHPLRGANFDEFGPRFLATSDAYDLELRKLLFSKKKELNIERKIHEGTYSYVHGPTFESRAESRFLRLAGTDAVGMSTVPEVVTARHCGWRVLALSLITEECVVDPPASAHDENPVPIQEGKATHEEVLENSAKASKDVQELIFSVVAEI fold2_MD_idx005427 test +d-arabinose 5-phosphate OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O MENGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYGEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMREGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGMSTVPEVIVARHCGLRVFGFSLITNKVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLPDKAS fold2_MD_idx005441 test +mn2+ OC[C@@H]1CC[C@H](n2cnc3c(O)ncnc32)O1 MENGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYGEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMVEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGMSTVPEVIVARHCGLRVFGFSLITNKVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLPDKAS fold2_MD_idx005445 test +trans,trans-farnesyl diphosphate OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O MENGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYGEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMWEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGMSTVPEVIVARHCGLRVFGFSLITNKVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLPDKAS fold2_MD_idx005451 test +trans,trans-farnesyl diphosphate OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O MENGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYGEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMAEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGMSTVPEVIVARHCGLRVFGFSLITNKVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLPDKAS fold2_MD_idx005452 test +trans,trans-farnesyl diphosphate CCCCC(=O)C(=O)[O-] MRILFFSSQAYDSESFQASNHRHGFELHFQQAHLQADTAVLAQGFEVVCAFVNDDLSRPVLERLAAGGTRLVALRSAGYNHVDLAAAEALGLPVVHVPAYSPHAVAEHAVGLILTLNRRLHRAYNRTREGDFSLHGLTGFDLHGKRVGVIGTGQIGETFARIMAGFGCELLAYDPYPNPRIQALGGRYLALDALLAESDIVSLHCPLTADTRHLIDAQRLATMKPGAMLINTGRGALVNAAALIEALKSGQLGYLGLDVYEEEADIFFEDRSDQPLQDDVLARLLSFPNVVVTAHQAFLTREALAAIADTTLDNIAAWQDGTPRNRVRA fold2_WT_idx005452 test +2-oxoglutarate CCCC(=O)C(=O)O MRILFFSSQAYDSESFQASNHRHGFELHFQQAHLQADTAVLAQGFEVVCAFVNDDLSRPVLERLAAGGTRLVALRSAGYNHVDLAAAEALGLPVVHVPAYSPHAVAEHAVGLILTLNRRLHRAYNRTREGDFSLHGLTGFDLHGKRVGVIGTGQIGETFARIMAGFGCELLAYDPYPNPRIQALGGRYLALDALLAESDIVSLHCPLTADTRHLIDAQRLATMKPGAMLINTGRGALVNAAALIEALKSGQLGYLGLDVYEEEADIFFEDRSDQPLQDDVLARLLSFPNVVVTAHQAFLTREALAAIADTTLDNIAAWQDGTPRNRVRA fold2_WT_idx005457 test +oxaloacetate CSC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O MDNLLRHLKISKEQITPVVLVVGDPGRVDKIKVVCDSYVDLAYNREYKSVECHYKGQKFLCVSHGIGSAGCAVCFEELCQNGAKVIIRAGSCGSLQPDLIKRGDICICNAAVREDRVSHLLIHGDFPAVGDFDVYDTLNKCAQELNVPVFNGISVSSDMFYPNKIIPSRLEDYSKANAAVVEMELATLMVIGTLRKVKTGGILIVDGCPFKWDEGDFDNNLVPHQLENMIKIALGACAKLATKYA fold2_MD_idx005459 test +l-glutamine CSC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O MDNLLRHLKISKEQITPVVLVVGDPGRVDKIKVVCDSYVDLAYNREYKSVECHYKGQKFLCVSHGIGSAGCAVCFEELCQNGAKVIIRAGSCGSLQPDLIKRGDICICNAAVREDRVSHLLIHGDFPAVGDFDVYDTLNKCAQELNVPVFNGISVSSDMYYPNKIIPSRLEDYSKANAAVVEMELATLMVIGTLRKVKTGGILIVDGCPFKWDEGDFDNNLVPHQLENMIKIALGACAKLATKYA fold2_MD_idx005464 test +2-oxoglutarate O=C(O)C(=O)Cc1ccccc1 MKIIAYGIRDDEKPYLDEWVTKNHIEVKAVPDLLDSSNIDLAKDYDGVVAYQQKPYTADLFDKMHEFGIHAFSLRNVGVDNVPADALKKNDIKISNVPAYSPRAIAELSVTQLLALLRKIPEFEYKMAHGDYRWEPDIGLELNQMTVGVIGTGRIGRAAIDIFKGFGAKVIAYDVFRNPALEKEGMYVDTLEELYQQANVITLHVPALKDNYHMLDEKAFGQMQDGTFILNFARGTLIDTPALLKALDSGKVAGAALDTYENEVGIFDVDHGDQPIDDPVFNDLMSRRNVMITPHAAFYTRPAVKNMVQIALDNNRDLIEKNSSKNEVKFD fold2_WT_idx005472 test +2-oxoglutarate O=C(O)C(=O)Cc1ccccc1 MRILFFSSQAYDSESFQASNHRHGFELHFQQAHLQADTAVLAQGFEVVCAFVNDDLSRPVLERLAAGGTRLVALRSAGYNHVDLAAAEALGLPVVHVPAYSPHAVAEHAVGLILTLNRRLHRAYNRTREGDFSLHGLTGFDLHGKRVGVIGTGQIGETFARIMAGFGCELLAYDPYPNPRIQALGGRYLALDALLAESDIVSLHCPLTADTRHLIDAQRLATMKPGAMLINTGRGALVNAAALIEALKSGQLGYLGLDVYEEEADIFFEDRSDQPLQDDVLARLLSFPNVVVTAHQAFLTREALAAIADTTLDNIAAWQDGTPRNRVRA fold2_WT_idx005473 test +l-glutamate O=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O MNINEILKKLINKSDLEINEAEELAKAIIRGEVPEELVSAILVALRDKGESKNEIVGFARAMRELAIKIDVPNAIDIAGTGGGGLGTVNVSTASAILLSLVNPVAKHGNRAVSGKSGSADVLEALGYNIIVPPERAKELVNKTNFVFLSAQYYHPAMKNVANVRKTLGIRTIFNILGPLTNPANAKYQLMGVFSKDHLDLLSKSAYELDFNKIILVYGEPGIDEVSPIGNTFMKIVSKRGIEEVKLNVTDFGISPIPIEKLIVNSAEDSAIKIVRAFLGKDEHVAEFIKINTAVALFALDRVGDFREGYEYADHLIEKSLDKLNEIISMNGDVTKLKTIVVKSSG fold2_MD_idx005478 test +2-oxoglutarate N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MGSVGLLKNSAMVCAPLMATSVDQLIDEMVEAKSQGADCVEIRLDAIHNFQPHKHLQLLFKNKPLPILILYRPIWERNDFEADAHKQLEALRLAKELGADYVELDLKIASEFAKNEKSSWSSGCKLITSCFVDNVTSKEDLSQVVASMQSTGADILKIVINANDITELEKTFHLLSHCQVPLIAYSVGERGLISQLLGPKFGSVLLYGSLDGNAVPGLPSLASLRQAYGVDLMDNDTKVFGLISKPVGHSKGPILHNPTFRHVGYNGIYVPMFVDDLKEFFRVYSSPDFAGFSVGIPYKEAVVSFCDEVDPLAESIGAVNTIIRRPCDGKLIGYNTDCEASITAIEDALKANGEALVPCSLARKMFVLVGAGGAGRALAFGAKSRGARIVIFDIDFDRAKALAAAVSGEALPFEKLASFQPEKGAILANATPIGMHPNKDRIPVPEGSLKDYVVVFDAVYTPRRTTLLEDAEAAGALIVSGVEMFLRQAIGQFNLFTGSKAPEEFMRDIVMSKF fold2_WT_idx005484 test +l-2-aminoadipate Nc1ccccc1C(=O)[O-] MNINEILKKLINKSDLEINEAEELAKAIIRGEVPEILVSAILVALRMKGESKNEIVGFARAMRELAIKIDVPNAIDTAGTGGDGLGTVNVSTASAILLSLVNPVAKAGNRAVSGKSGSADVLEALGYNIIVPPERAKELVNKTNFVFLFAQYYHPAMKNVANVRKTLGIRTIFNILGPLTNPANAKYQLMGVFSKDHLDLLSKSAYELDFNKIILVYGEPGIDEVSPIGNTFMKIVSKRGIEEVKLNVTDFGISPIPIEKLIVNSAEDSAIKIVRAFLGKDEHVAEFIKINTAVALFALDRVGDFREGYEYADHLIEKSLDKLNEIISMNGDVTKLKTIVVKSSG fold2_MD_idx005492 test +l-2-aminoadipate O=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O MNINEILKKLINKSDLEINEAEELAKAIIRGEVPEILVSAILVALRMKGESKNEIVGFARAMRELAIKIDVPNAIDTAGTGGDGLGTVNVSTASAILLSLVNPVAQHGNRAVSGKSGSADVLEALGYNIIVPPERAKELVNKTNFVFLFAQYYHPAMKNVANVRKTLGIRTIFNILGPLTNPANAKYQLMGVFSKDHLDLLSKSAYELDFNKIILVYGEPGIDEVSPIGNTFMKIVSKRGIEEVKLNVTDFGISPIPIEKLIVNSAEDSAIKIVRAFLGKDEHVAEFIKINTAVALFALDRVGDFREGYEYADHLIEKSLDKLNEIISMNGDVTKLKTIVVKSSG fold2_MD_idx005495 test +l-2-aminoadipate Nc1ccccc1C(=O)[O-] MNINEILKKLINKSDLEINEAEELAKAIIRGEVPEILVSAILVALRMKGESKNEIVGFARAMRELAIKIDVPNAIDTAGTGGDGLGTVNVSTASAILLSLVNPVAQHGNRAVSGKSGSADVLEALGYNIIVPPERAKELVNKTNFVFLFAQYYHPAMKNVANVRKTLGIRTIFNILGPLTNPANAKYQLMGVFSKDHLDLLSKSAYELDFNKIILVYGEPGIDEVSPIGNTFMKIVSKRGIEEVKLNVTDFGISPIPIEKLIVNSAEDSAIKIVRAFLGKDEHVAEFIKINTAVALFALDRVGDFREGYEYADHLIEKSLDKLNEIISMNGDVTKLKTIVVKSSG fold2_MD_idx005496 test +pyridoxal phosphate O=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1 MQTLHALLRDIPAPDAEAMARAQQHIDGLLKPPGSLGRLETLAVQLAGMPGLNGTPQVGEKAVLVMCADHGVWDEGVAVSPKIVTAIQAANMTRGTTGVCVLAAQAGAKVHVIDVGIDAEPIPGVVNMRVARGCGNIAVGPAMSRLQAEALLLEVSRYTCDLAQRGVTLFGVGELGMANTTPAAAMVSVFTGSDAKEVVGIGANLPPSRIDNKVDVVRRAIAINQPNPRDGIDVLSKVGGFDLVGMTGVMLGAARCDLPVLLDGFLSYSAALAACQIAPAVRPYLIPSHFSAEKGARIALAHLSMEPYLHMAMRLGEGSGAALAMPIVEAACAMFHNMGELAASNIVLPEGNANAT fold2_MD_idx005499 test +l-valine O=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1 MQTLHALLRDIPAPDAEAMARAQQHIDGLLKPPGSLGRLETLAVQLAGMPGLNGTPQVGEKAVLVMCADHGVWDEGVAVSPKIVTAIQAANMTRGTTGVCVLAAQAGAKVHVIDVGIDAEPIPGVVNMRVARGCGNIAVGPAMSRLQAEALLLEVSRYTCDLAQRGVTLFGVGELGMANTTPAAAMVSVFTGSDAKEVVGIGANLPPSRIDNKVDVVRRAIAINQPNPRDGIDVLSKVGGFDLVGMTGVMLGAARCALPVLLDGFLSYSAALAACQIAPAVRPYLIPSHFSAEKGARIALAHLSMEPYLHMAMRLGEGSGAALAMPIVEAACAMFHNMGELAASNIVLPEGNANAT fold2_MD_idx005501 test +3-(4-hydroxyphenyl)pyruvate CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MKTVAGKRLLYVMAADAEYGRHLAKLFTPLMIGIGPVEAAVNLASALAHLKLAGDMPDLVISLGSAGSAKLPQAEVYQVSSVSYRDMDASPIGFEKGVTPFLDLPETVELPFRVAGIDTASLSTGGNIVSGKAYERIEADMVDMETYACLRACQAVGVPLLGLRGISDGASELKHVGDWTQHLHVIDEKLAGAVARVERAVADGLLSPS fold2_MD_idx005507 test +s-adenosyl-l-methionine N[C@@H](CCO)C(=O)O MASFSAAVAQFSRVSPSHTSLHSHSHGTLFQSQCRPFFLSRTSHSLRKGLTLPRGREAPSTSVRASFTDVSPNVSLEEKQLPKGETWSVHKFGGTCVGTSQRIKNVADIILKDDSERKLVVVSAMSKVTDMMYDLIHKAQSRDESYTAALNAVLEKHSATAHDILDGDNLATFLSKLHHDISNLKAMLRAIYIAGHATESFTDFVVGHGELWSAQMLSLVIRKNGTDCKWMDTRDVLIVNPTGSNQVDPDYLESEQRLEKWYSLNPCKVIIATGFIASTPQNIPTTLKRDGSDFSAAIMGALFKARQVTIWTDVDGVYSADPRKVSEAVILKTLSYQEAWEMSYFGANVLHPRTIIPVMRYGIPIMIRNIFNLSAPGTKICHPSVNDHEDSQNLQNFVKGFATIDNLALVNVEGTGMAGVPGTASAIFGAVKDVGANVIMISQASSEHSVCFAVPEKEVKAVAEALQSRFRQALDNGRLSQVAVIPNCSILAAVGQKMASTPGVSASLFNALAKANINVRAIAQGCSEYNITVVVKREDCIKALRAVHSRFYLSRTTIAMGIIGPGLIGSTLLEQLRDQASTLKEEFNIDLRVMGILGSKSMLLSDVGIDLARWRELREERGEVANMEKFVQHVHGNHFIPNTALVDCTADSVIAGYYYDWLRKGIHVVTPNKKANSGPLDQYLKLRALQRQSYTHYFYEATVGAGLPIVSTLRGLLETGDKILQIEGIFSGTLSYIFNNFKDGRAFSEVVSEAKEAGYTEPDPRDDLSGTDVARKVIILARESGLKLELSNIPVESPVPEPLRACASAQEFMQELPKFDQEFTKKQEDAENAGEVLRYVGVVDVTNKKGVVELRRYKKDHPFAQLSGSDNIIAFTTRRYKDQPLIVRGPGAGAQVTAGGIFSDILRLASYLGAPS fold2_WT_idx005513 test +s-adenosyl-l-methionine Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O MSKVKVGIIGGTGFDDPNLFKKVGVRQVTTPFGKPSDTLVEGFVGDVACVVLPRHGKGHLIPPSEVNYRANVWALKDLGCTHILATNACGSLQEDLVPGDFVVLNQFMDKTWGRENTFYGSKPDSLKGVLHMPMAEPFCERTRQILIQAARNKSINVYDKKTMDKSACIHPCVHAEGSAVTINGPRFSTRCESFIHKAMGLDIVNMTLVPEVSLAREAGLSYASIAIVTDFDCWKSEEEHVCVDMVLEQFRKSVVHVREILLEAVALIGAEDWTKTIEANKALVMSSRQDLLHQGSNDK fold2_MD_idx005514 test +s-adenosyl-l-methionine N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MEALKIALLGGGTVGSAFYNLVLERAEELSAFGVVPRFLGVLVRDPRKPRAIPQELLRAEPFDLLEADLVVEAMGGVEAPLRLVLPALEAGIPLITANKALLAEAWESLRPFAEEGLIYHEASVMAGTPALSFLETLRGSELLELHGILNGTTLYILQEMEKGRTYAEALLEAQRLGYAEADPTLDVEGIDAAHKLTLLARLLVDPGFPFAEVEAQGIARLTPEVLQKAEARGERVRLVASLFGEGGRWRAAVAPRRLPQDHPLARARGNALWVRARPLGEAFVTGPGAGGGATASGLFADLLRFLSGAPGHLPAPRARPPLEEGSPWPGVE fold2_WT_idx005517 test +2-oxoglutarate Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 MSKVKVGIIGGTGFDDPNLFKKVGVRQVTTPFGKPSDTLVEGFVGDVACVVLPRHGKGHLIPPSEVNYRANVWALKDLGCTHILATTACGSLQEDLVPGDFVVLNQFMDKTWGRENTFYGSKPDSLKGVLHMPMAEPFCERTRQILIQAARNKSINVYDKKTMDKSACIHPCVHAEGSAVTINGPRFSTRCESFIHKAMGLDIVNMTLVPEVSLAREAGLSYASIAIVTDFDCWKSEEEHVCVDMVLEQFRKSVVHVREILLEAVALIGAEDWTKTIEANKALVMSSRLDLLHQGSNDK fold2_MD_idx005527 test +phenylpyruvate N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MQLKGKSAIVTGAASGIGKAIAELLAKEGAAVAIADLNLEAARAAAAGIEAAGGKAIAVAMDVTSEASVNQATDEVAQAFGNIDILVSNAGIQIVNPIQNYAFSDWKKMQAIHVDGAFLTTKAALKYMYRDKRGGTVIYMGSVHSHEASPLKSAYVAAKHALLGLARVLAKEGAEFNVRSHVICPGFVRTPLVDKQIPEQAKELGISEEEVVRRVMLGGTVDGVFTTVDDVARTALFLCAFPSAALTGQSFIVSHGWYMQ fold2_WT_idx005529 test +phenylpyruvate N=c1nc(O)c2nc[nH]c2[nH]1 MVEATAQETDRPRFSFSIAAREGKARTGTIEMKRGVIRTPAFMPVGTAATVKALKPETVRATGADIILGNTYHLMLRPGAERIAKLGGLHSFMGWDRPILTDSGGYQVMSLSSLTKQSEEGVTFKSHLDGSRHMLSPERSIEIQHLLGSDIVMAFDECTPYPATPSRAASSMERSMRWAKRSRDAFDSRKEQAENAALFGIQQGSVFENLRQQSADALAEIGFDGYAVGGLAVGQGQDEMFRVLDFSVPMLPDDKPHYLMGVGKPDDIVGAVERGIDMFDCVLPTRSGRNGQAFTWDGPINIRNARFSEDLTPLDSECHCAVCQKWSRAYIHHLIRAGEILGAMLMTEHNIAFYQQLMQKIRDSISEGRFSQFAQDFRARYFARNS fold2_MD_idx005529 test +phenylpyruvate N=c1nc(O)c2nc[nH]c2[nH]1 MKFELDTTDGRARRGRLVFDRGVVETPCFMPVGTYGTVKGMTPEEVEATGAQIILGNTFHLWLRPGQEIMKLHGDLHDFMQWKGPILTESGGFQVFSLGDIRKITEQGVHFRNPINGDPIFLDPEKSMEIQYDLGSDIVMIFDECTPYPADWDYAKRSMEMSLRWAKRSRERFDSLGNKNALFGIIQGSVYEDLRDISVKGLVDIGFDGYAVGGLAVGEPKADMHRILEHVCPQIPADKPRYLMGVGKPEDLVEGVRRGIDMFDCVMPTRNARNGHLFVTDGVVKIRNAKYKSDTGPLDPECDCYTCRNYSRAYLHHLDRCNEILGARLNTIHNLRYYQRLMAGLRKAIEEGKLESFVTDFYQRQGREVPPLNVD fold2_MD_idx005530 test +l-kynurenine N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MESMAPLAKPCPAAPPLVPPPPAGGPPAPPPVPSQLAGGAGMPPPPPPVAVKGEGKKPAKKWATVEISKADEALRYASAQGYTLLNNYLRDRPYKQREAIDTLLSRSYLNDEPTSAGEFDKAMKAYVADVEAGLAKLPASPELSFVYRGLALDKPELAALKEQFTGVGNIVVEPGFMSTSPDKAWVNDTLLKIRLPAGHGGRLLGDAAHFKGEAEMLFPTQTRLRVDRVVSSTSGDFDTLLNTIPTSDNASDNRNRIKRLIEVSVL fold2_MD_idx005531 test +l-kynurenine CC(=O)CC(=O)[O-] MTTTPSAAPLAGKTALVTGSTSGIGLGIAKALAQAGANLVLNGFGDAAGALAQIEALGVRAAHHGADMSRPAEIEAMLAFAAERFGAVDILVNNAGIQFVAPIEDFPAERWDAVIAINLSATFHAMRAALPGMRQRGWGRVINIASVHGVIASAGKSAYVAAKHGVIGLTKVAALETARTGVTVNAICPGWVLTPLVQQQIDALAAREGLTVEEASVKLLGEKQPSAQFVTPAQIGALAVFLCSDAASEMRGAELKIDGGWTAQ fold2_WT_idx005531 test +l-kynurenine N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 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+fold5_WT_idx001406,test,kcat,esmc,5,fold5_seqid_leq_40,fold5_seqid,leq_40,40,WT,1406,1.1.1.21,Sus scrofa,indole-3-acetaldehyde,N=C(N)NCCC[C@H](N)C(=O)O,MEEKEILWNEAKAFIAACYQELGKEEEVKDRLADIKSEIDLTGSYVHTKEELEHGAKMAWRNSNRCIGRLFWNSLNVIDRRDVRTKEEVRDALFHHIETATNNGKIRPTITIFPPEEKGEKQVEIWNHQLIRYAGYESDGERIGDPASCSLTAACEELGWRGERTDFDLLPLIFRMKGDEQPVWYELPRSLVIEVPITHPDIEAFSDLELKWYGVPIISDMKLEVGGIHYNAAPFNGWYMGTEIGARNLADEKRYDKLKKVASVIGIAADYNTDLWKDQALVELNKAVLHSYKKQGVSIVDHHTAASQFKRFEEQEEEAGRKLTGDWTWLIPPISPAATHIFHRSYDNSIVKPNYFYQDKPYE,seq_5f261369c533f3f8,0.001833333,-2.736758644188059,s^(-1),wildtype,SABIO, +fold5_WT_idx001645,test,kcat,esmc,5,fold5_seqid_leq_40,fold5_seqid,leq_40,40,WT,1645,1.1.1.27,Geobacillus stearothermophilus,nadh,N[C@@H](CC1(C(=O)O)C=CC(O)C=C1)C(=O)[O-],MLLHFSPAKPLISPPNLRRNSPTFLISPPRSLRIRAIDAAQIFDYETQLKSEYRKSSALKIAVLGFGNFGQFLSKTLIRHGHDLITHSRSDYSDAANSIGARFFDNPHDLCEQHPDVVLLCTSILSTESVLRSFPFQRLRRSTLFVDVLSVKEFPKALFIKYLPKEFDILCTHPMFGPESGKHSWSGLPFVYDKVRIGDAASRQERCEKFLRIFENEGCKMVEMSCEKHDYYAAGSQFVTHTMGRVLEKYGVESSPINTKGYETLLDLVENTSSDSFELFYGLFMYNPNALEQLERLDMAFESVKKELFGRLHQQYRKQMFGGEVQSPKKTEQKLLNDGGVVPMNDISSSSSSSSSSS,seq_30c67122aa6d5b38,37.3,1.5717088318086876,s^(-1),wildtype,SABIO, +fold5_WT_idx001646,test,kcat,esmc,5,fold5_seqid_leq_40,fold5_seqid,leq_40,40,WT,1646,1.1.1.27,Geobacillus stearothermophilus,3-hydroxypyruvate,O=C(O)C(=O)CC1(C(=O)O)C=CC(O)C=C1,MLLHFSPAKPLISPPNLRRNSPTFLISPPRSLRIRAIDAAQIFDYETQLKSEYRKSSALKIAVLGFGNFGQFLSKTLIRHGHDLITHSRSDYSDAANSIGARFFDNPHDLCEQHPDVVLLCTSILSTESVLRSFPFQRLRRSTLFVDVLSVKEFPKALFIKYLPKEFDILCTHPMFGPESGKHSWSGLPFVYDKVRIGDAASRQERCEKFLRIFENEGCKMVEMSCEKHDYYAAGSQFVTHTMGRVLEKYGVESSPINTKGYETLLDLVENTSSDSFELFYGLFMYNPNALEQLERLDMAFESVKKELFGRLHQQYRKQMFGGEVQSPKKTEQKLLNDGGVVPMNDISSSSSSSSSSS,seq_30c67122aa6d5b38,3.4,0.5314789170422551,s^(-1),wildtype,SABIO, +fold5_MD_idx001667,test,kcat,esmc,5,fold5_seqid_leq_40,fold5_seqid,leq_40,40,MD,1667,1.1.1.27,Toxoplasma gondii,pyruvate,N[C@@H](CS)C(=O)O,STRRQAITLYRNLLRESEKLPSYNFRMYAARKIRDTFRANRSTRDFAEIDRQMAEGQQNLELIRRQVIIGHLYSADKLVIENKKTLKPSDD,seq_4349b9b514fdcf47,0.04333333,-1.3631779358200948,s^(-1),wildtype,SABIO, +fold5_WT_idx001975,test,kcat,esmc,5,fold5_seqid_leq_40,fold5_seqid,leq_40,40,WT,1975,1.1.1.40,Zea mays,l-malate,O=N[O-],MAEQMQISRRTILAGAALAGALAPVLATTSAWGQGAVRKATAAEIAALPRQKVELVDPPFVHAHSQVAEGGPKVVEFTMVIEEKKIVIDDAGTEVHAMAFNGTVPGPLMVVHQDDYLELTLINPETNTLMHNIDFHAATGALGGGGLTEINPGEKTILRFKATKPGVFVYHCAPPGMVPWHVVSGMNGAIMVLPREGLHDGKGKALTYDKIYYVGEQDFYVPRDENGKYKKYEAPGDAYEDTVKVMRTLTPTHVVFNGAVGALTGDKAMTAAVGEKVLIVHSQANRDTRPHLIGGHGDYVWATGKFNTPPDVDQETWFIPGGAAGAAFYTFQQPGIYAYVNHNLIEAFELGAAAHFKVTGEWNDDLMTSVLAPSGT,seq_d09f5e08a200bbbb,1046.0,3.0195316845312554,s^(-1),wildtype,SABIO, +fold5_WT_idx001982,test,kcat,esmc,5,fold5_seqid_leq_40,fold5_seqid,leq_40,40,WT,1982,1.1.1.40,Zea mays,l-malate,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MSRKIVVVGGVAGGASVAARLRRLSEEDEIIMVERGEYISFANCGLPYYIGGVITERQKLLVQTVERMSKRFNLDIRVLSEVVKINKEEKTITIKNVTTNETYNEAYDVLILSPGAKPIVPSIPGIEEAKALFTLRNVPDTDRIKAYIDEKKPRHATVIGGGFIGVEMVENLRERGIEVTLVEMANQVMPPIDYEMAAYVHEHMKNHDVELVFEDGVDALEENGAVVRLKSGSVIQTDMLILAIGVQPESSLAKGAGLALGVRGTIKVNEKFQTSDPHIYAIGDAIEVKDFVTETETMIPLAWPANRQGRMLADIIHGHTDSLYKGTLGTSVAKVFDLTVATTGLNEKILKRLNIPYEVVHVQANSHAGYYPNATPVLIKLIFNKDSGKIYGAQTLGRDGVDKRMDVIATAIKANLTVLDLPDLELSYAPPYSSAKDPVNMVGYAASNIVDGFVDTVQWHEIDRIVENGGYLIDVREPNELKQGMIKGSINIPLDELRDRLEEVPVDKDIYITCQLGMRGYVAARMLMEKGYKVKNVDGGFKLYGTVLPERIVY,seq_d988e52c81ae4b65,27.0,1.4313637641589874,s^(-1),wildtype,SABIO, +fold5_WT_idx002242,test,kcat,esmc,5,fold5_seqid_leq_40,fold5_seqid,leq_40,40,WT,2242,1.1.1.42,Saccharomyces cerevisiae,isocitrate,O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO,MSQPIFNDKQFQEALSRQWQRYGLNSAAEMTPRQWWLAVSEALAEMLRAQPFAKPVANQRHVNYISMEFLIGRLTGNNLLNLGWYQDVQDSLKAYDINLTDLLEEEIDPALGNGGLGRLAACFLDSMATVGQSATGYGLNYQYGLFRQSFVDGKQVEAPDDWHRSNYPWFRHNEALDVQVGIGGKVTKDGRWEPEFTITGQAWDLPVVGYRNGVAQPLRLWQATHAHPFDLTKFNDGDFLRAEQQGINAEKLTKVLYPNDNHTAGKKLRLMQQYFQCACSVADILRRHHLAGRKLHELADYEVIQLNDTHPTIAIPELLRVLIDEHQMSWDDAWAITSKTFAYTNHTLMPEALERWDVKLVKGLLPRHMQIINEINTRFKTLVEKTWPGDEKVWAKLAVVHDKQVHMANLCVVGGFAVNGVAALHSDLVVKDLFPEYHQLWPNKFHNVTNGITPRRWIKQCNPALAALLDKSLQKEWANDLDQLINLEKFADDAKFRQQYREIKQANKVRLAEFVKVRTGIEINPQAIFDIQIKRLHEYKRQHLNLLHILALYKEIRENPQADRVPRVFLFGAKAAPGYYLAKNIIFAINKVADVINNDPLVGDKLKVVFLPDYCVSAAEKLIPAADISEQISTAGKEASGTGNMKLALNGALTVGTLDGANVEIAEKVGEENIFIFGHTVEQVKAILAKGYDPVKWRKKDKVLDAVLKELESGKYSDGDKHAFDQMLHSIGKQGGDPYLVMADFAAYVEAQKQVDVLYRDQEAWTRAAILNTARCGMFSSDRSIRDYQARIWQAKR,seq_497fd48c2454fffd,28.0,1.4471580313422192,s^(-1),wildtype,SABIO, +fold5_WT_idx002551,test,kcat,esmc,5,fold5_seqid_leq_40,fold5_seqid,leq_40,40,WT,2551,1.1.3.4,Penicillium amagasakiense,2-deoxy-d-glucose,N[C@H](COP(=O)(O)O)Cc1cnc[nH]1,MNPLDLIAKRAYPYETEKRDKTYLALNENPFPFPEDLVDEVFRRLNSDALRIYYDSPDEELIEKILSYLDTDFLSKNNVSVGNGADEIIYVMMLMFDRSVFFPPTYSCYRIFAKAVGAKFLEVPLTKDLRIPEVNVGEGDVVFIPNPNNPTGHVFEREEIERILKTGAFVALDEAYYEFHGESYVDFLKKYENLAVIRTFSKAFSLAAQRVGYVVASEKFIDAYNRVRLPFNVSYVSQMFAKVALDHREIFEERTKFIVEERERMKSALREMGYRITDSRGNFVFVFMEKEEKERLLEHLRTKNVAVRSFREGVRITIGKREENDMILRELEVFK,seq_246b52bd51f9eb35,0.04666667,-1.3309931880203911,s^(-1),wildtype,SABIO, +fold5_WT_idx002575,test,kcat,esmc,5,fold5_seqid_leq_40,fold5_seqid,leq_40,40,WT,2575,1.1.3.9,Gibberella zeae,d-galactose,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MQSQDSCYGVAFRSIITNDEALFKKTIHFYHTLGFATVKDFNKFKHGENSLLSSGTSQDSLREVWLESFKLSEVDASGFRIPQQEATNKAQSQGALLKIRLVMSAPIDETFDTNETATITYFSTDLNKIVEKFPKQAEKLSDTLVFLKDPMGNNITFSGLANATDSAPTSKDAFLEATSEDEIISRASSDASDLLRQTLGSSQKKKKIAVMTSGGDSPGMNAAVRAVVRTGIHFGCDVFAVYEGYEGLLRGGKYLKKMAWEDVRGWLSEGGTLIGTARSMEFRKREGRRQAAGNLISQGIDALVVCGGDGSLTGADLFRHEWPSLVDELVAEGRFTKEEVAPYKNLSIVGLVGSIDNDMSGTDSTIGAYSALERICEMVDYIDATAKSHSRAFVVEVMGRHCGWLALMAGIATGADYIFIPERAVPHGKWQDELKEVCQRHRSKGRRNNTIIVAEGALDDQLNPVTANDVKDALIELGLDTKVTILGHVQRGGTAVAHDRWLATLQGVDAVKAVLEFTPETPSPLIGILENKIIRMPLVESVKLTKSVATAIENKDFDKAISLRDTEFIELYENFLSTTVKDDGSELLPVSDRLNIGIVHVGAPSAALNAATRAATLYCLSHGHKPYAIMNGFSGLIQTGEVKELSWIDVENWHNLGGSEIGTNRSVASEDLGTIAYYFQKNKLDGLIILGGFEGFRSLKQLRDGRTQHPIFNIPMCLIPATVSNNVPGTEYSLGVDTCLNALVNYTDDIKQSASATRRRVFVCEVQGGHSGYIASFTGLITGAVSVYTPEKKIDLASIREDITLLKENFRHDKGENRNGKLLVRNEQASSVYSTQLLADIISEASKGKFGVRTAIPGHVQQGGVPSSKDRVTASRFAVKCIKFIEQWNKKNEASPNTDAKVLRFKFDTHGEKVPTVEHEDDSAAVICVNGSHVSFKPIANLWENETNVELRKGFEVHWAEYNKIGDILSGRLKLRAEVAALAAENK,seq_9aaa9713c0af729d,209.6,2.321391278311689,s^(-1),wildtype,SABIO, +fold5_WT_idx002636,test,kcat,esmc,5,fold5_seqid_leq_40,fold5_seqid,leq_40,40,WT,2636,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKFAVSSKGDQVSDTLKSKIQAYLLDFDMELDENEPEIVISVGGDGTLLYAFHRYSDRLDKTAFVGVHTGHLGFYADWVPHEIEKLVLAIAKTPYHTVEYPLLEVIVTYHENEREERYLALNECTIKSIEGSLVADVEIKGQLFETFRGDGLCLSTPSGSTAYNKALGGAIIHPSIRAIQLAEMASINNRVFRTVGSPLLLPSHHDCMIKPRNEVDFQVTIDHLTLLHKDVKSIRCQVASEKVRFARFRPFPFWKRVQDSFIGKGE,seq_34a701dcd37c57b7,8.0,0.9030899869919435,s^(-1),wildtype,SABIO, +fold5_WT_idx002638,test,kcat,esmc,5,fold5_seqid_leq_40,fold5_seqid,leq_40,40,WT,2638,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MNNHFKCIGIVGHPRHPTALTTHEMLYRWLCTKGYEVIVEQQIAHELQLKNVKTGTLAEIGQLADLAVVVGGDGNMLGAARTLARYDIKVIGINRGNLGFLTDLDPDNAQQQLADVLEGHYISEKRFLLEAQVCQQDCQKRISTAINEVVLHPGKVAHMIEFEVYIDEIFAFSQRSDGLIISTPTGSTAYSLSAGGPILTPSLDAITLVPMFPHTLSARPLVINSSSTIRLRFSHRRNDLEISCDSQIALPIQEGEDVLIRRCDYHLNLIHPKDYSYFNTLSTKLGWSKKLF,seq_3939a1dd105a0c8a,125.0,2.0969100130080562,s^(-1),wildtype,SABIO, +fold5_WT_idx002711,test,kcat,esmc,5,fold5_seqid_leq_40,fold5_seqid,leq_40,40,WT,2711,1.10.3.2,Bacillus subtilis,syringaldazine,Cc1[nH]c(=N)[nH]c(=N)c1OCCCOc1cc(Cl)c(Cl)cc1Cl,MQSTANYLWHTDDLLGQGATASVYKARNKKSGELVAVKVFNTTSYLRPREVQVREFEVLRKLNHQNIVKLFAVEETGGSRQKVLVMEYCSSGSLLSVLESPENAFGLPEDEFLVVLRCVVAGMNHLRENGIVHRDIKPGNIMRLVGEEGQSIYKLTDFGAARELDDDEKFVSVYGTEEYLHPDMYERAVLRKPQQKAFGVTVDLWSIGVTLYHAATGSLPFIPFGGPRRNKEIMYRITTEKPAGAIAGAQRRENGPLEWSYTLPITCQLSLGLQSQLVPILANILEVEQAKCWGFDQFFAETSDILQRVVVHVFSLSQAVLHHIYIHAHNTIAIFQEAVHKQTSVAPRHQEYLFEGHLCVLEPSVSAQHIAHTTASSPLTLFSTAIPKGLAFRDPALDVPKFVPKVDLQADYNTAKGVLGAGYQALRLARALLDGQELMFRGLHWVMEVLQATCRRTLEVARTSLLYLSSSLGTERFSSVAGTPEIQELKAAAELRSRLRTLAEVLSRCSQNITETQESLSSLNRELVKSRDQVHEDRSIQQIQCCLDKMNFIYKQFKKSRMRPGLGYNEEQIHKLDKVNFSHLAKRLLQVFQEECVQKYQASLVTHGKRMRVVHETRNHLRLVGCSVAACNTEAQGVQESLSKLLEELSHQLLQDRAKGAQASPPPIAPYPSPTRKDLLLHMQELCEGMKLLASDLLDNNRIIERLNRVPAPPDV,seq_325d44db452319f1,0.6202778,-0.20741376213671006,s^(-1),wildtype,SABIO, +fold5_WT_idx002882,test,kcat,esmc,5,fold5_seqid_leq_40,fold5_seqid,leq_40,40,WT,2882,1.10.3.2,Trametes sp. C30,syringaldazine,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS,MIYGIGLDITELKRIASMAGRQKRFAERILTRSELDQYYELSEKRKNEFLAGRFAAKEAFSKAFGTGIGRQLSFQDIEIRKDQNGKPYIICTKLSQAAVHVSITHTKEYAAAQVVIERLSS,seq_56d24547678c0811,0.54166665,-0.2662679027676766,s^(-1),wildtype,SABIO, +fold5_WT_idx002897,test,kcat,esmc,5,fold5_seqid_leq_40,fold5_seqid,leq_40,40,WT,2897,1.10.3.2,Klebsiella sp. 601,cu2+,O=S([O-])(O)=S,MSQSISSSTKAEEVVSVDVSQAKTLLQSGHQYLDVRTQDEFRRGHCEAAKIVNIPYMLNTPQGRVKNQEFLEQVSSLLNPADDILVGCQSGARSLKATTELVAAGYKKVRNVGGGYLAWVDHSFPINTEEEEPSAN,seq_f08f00e3bbea4c31,10.7,1.0293837776852097,s^(-1),wildtype,SABIO, +fold5_WT_idx003132,test,kcat,esmc,5,fold5_seqid_leq_40,fold5_seqid,leq_40,40,WT,3132,1.11.1.7,Armoracia rusticana,h2o2,CCCCCCCCCCCCCCCCOCC(O)COP(=O)([O-])OCC[N+](C)(C)C,MKGKLLKGVLSFGIGLGVLYGGSSVQADTSTDQNNTLKVMTHNVYMLSTNLYPNWGQSQRADLIGAADYIKNQDVVILNEVFDNSASDRLLGNLKKEYPNQTAVLGRSNGNEWDKTLGSYSSSTPEDGGVAIVSKWPIVEKIQYVFAKGCGPDNLSNKGFVYTKIKKNDRFVHVIGTHLQAEDSMCGKTSPASVRTNQLKEIQDFIKNKNIPNDEYVLFGGDMNVNKINAENNSDSEYASMFKTLHASIPSYTGHTATWDATTNSIAKYNFPDSPAEYLDYIIASKDHANPSFIENKVLQPKSPQWTVTSWLKKYTYDDYSDHYPVAATISMK,seq_67ce365a551b1cbe,2.983333e-06,-5.525298267928276,s^(-1),wildtype,SABIO, +fold5_WT_idx003133,test,kcat,esmc,5,fold5_seqid_leq_40,fold5_seqid,leq_40,40,WT,3133,1.11.1.7,Armoracia rusticana,h2o2,CCCCCCCCCCCCCCCCOCC(O)COP(=O)([O-])OCC[N+](C)(C)C,MKGKLLKGVLSLGVGLGALYSGTSAQAEASTNQNDTLKVMTHNVYMLSTNLYPNWGQTERADLFGAADYIKNQDVVILNEVFDNSASDRLLGNLKKEYPNQTAVLGRSSGSEWDKTLGNYSSSTPEDGGVAIVSKWPIAEKIQYVFAKGCGPDNLSNKGFVYTKIKKNDRFVHVIGTHLQAEDSMCGKTSPASVRTNQLKEIQDFIKNKNIPNNEYVLIGGDMNVNKINAENNNDSEYASMFKTLNASVPSYTGHTATWDATTNSIAKYNFPDSLAEYLDYIIASKDHANPSYIENKVLQPKSPQWTVTSWFKNIRIMITLIIIQVEATISMK,seq_b90b25e682fc31d2,2.983333e-06,-5.525298267928276,s^(-1),wildtype,SABIO, +fold5_WT_idx003491,test,kcat,esmc,5,fold5_seqid_leq_40,fold5_seqid,leq_40,40,WT,3491,1.14.12.17,Escherichia coli,fad,Cc1onc(-c2ccccc2)c1C(O)=N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O,MKVKYALLSAGALQLLVVGCGSSHHETHYGYATLSYADYWAGELGQSRDVLLAGNAEADRAGDLDAGMFDAVSRATHGHGAFRQQFQYAVEVLGEKVLSKQETEDSRGRKKWEYETDPSVTKMVRASASFQDLGEDGEIKFEAVEGAVALADRASSFMVDSEEYKITNVKVHGMKFVPVAVPHELKGIAKEKFHFVEDSRVTENTNGLKTMLTEDSFSARKVSSMESPHDLVVDTVGTGYHSRFGSDAEASVMLKRADGSELSHREFIDYVMNFNTVRYDYYGDDASYTNLMASYGTKHSADSWWKTGRVPRISCGINYGFDRFKGSGPGYYRLTLIANGYRDVVADVRFLPKYEGNIDIGLKGKVLTIGGADAETLMDAAVDVFADGQPKLVSDQAVSLGQNVLSADFTPGTEYTVEVRFKEFGSVRAKVVAQ,seq_6e0273c73310973e,3.7,0.568201724066995,s^(-1),wildtype,SABIO, +fold5_WT_idx003840,test,kcat,esmc,5,fold5_seqid_leq_40,fold5_seqid,leq_40,40,WT,3840,1.18.1.2,Zea mays,nadph,N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(O)n1,MILSDKDIIDYVTSKRIIIKPFNKDFVGPCSYDVTLGDEFIIYDDEVYDLSKELNYKRIKIKNSILVCPLNYNLTEEKINYFKEKYNVDYVVEGGVLGTTNEYIELPNDISAQYQGRSSLGRVFLTSHQTAGWIDAGFKGKITLEIVAFDKPVILYKNQRIGQLIFSKLLSPADVGYSERKTSKYAYQKSVMPSLIHLDNHKKD,seq_3e1b7ba21bf5ca6f,0.41,-0.38721614328026455,s^(-1),wildtype,SABIO, +fold5_WT_idx004023,test,kcat,esmc,5,fold5_seqid_leq_40,fold5_seqid,leq_40,40,WT,4023,1.2.1.3,Bacillus subtilis,hexanal,C[C@@H](C(=O)O)C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MRRCEVNSKPISEYFGIPCENREMAKCLLTSSLSVRTKLLQTGVSLYNTSHGFHEEEVKKILEQFPGGSIDLLKKQNGIGILTLNNPNKMNAFSGVMMLQLLERVIELENWTEGKGLIIHGAKNTFCSGSDLNAVKALSTPESGVALSMFMQNTLTRFMRLPLISVALVQGWAMGGGAELTTACDFRLMTEESVIRFVHKEMGIVPSWGGTSRLVEIIGSRQALKVLSGTLKLDSKEALNIGLTDEVLQPSDETTALEQAQEWLEKFVSGPPQVIRGLKKSVCSARELYIEEALQNERDVLETLWGGPANLEAIAKKGKHTK,seq_e0d98139b646a5aa,1.68,0.22530928172586284,s^(-1),wildtype,SABIO, +fold5_WT_idx004104,test,kcat,esmc,5,fold5_seqid_leq_40,fold5_seqid,leq_40,40,WT,4104,1.20.1.1,Pseudomonas stutzeri,nad+,O=C=O,MPFHAEPLKPSDEIDMDLGHSVAAQKFKEIREVLEGNRYWARKVTSEEPEFMAEQVKGQAPNFLWIGCADSRVPEVTIMARKPGDVFVQRNVANQFKPEDDSSQALLNYAIMNVGVTHVMVVGHTGCGGCIAAFDQPLPTEENPGGTPLVRYLEPIIRLKHSLPEGSDVNDLIKENVKMAVKNVVNSPTIQGAWEQARKGEFREVFVHGWLYDLSTGNIVDLNVTQGPHPFVDDRVPRA,seq_c24aab0f336ff5f4,680000.0,5.832508912706237,s^(-1),wildtype,SABIO, +fold5_WT_idx004280,test,kcat,esmc,5,fold5_seqid_leq_40,fold5_seqid,leq_40,40,WT,4280,1.4.1.2,Escherichia coli,l-glutamate,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MTLPNPGSVLASLTELTQVNRTHALLRRVKDLSVNEFVCLLDFITAEFQQFLRAIELINNEALENMLEKVLEAITLKIGQILQAEHTAIFLVDYDKCQLWSKVPQDNGQKFLEIRTPITVGIPGHVASTGQYLNISETATHPLFSPELERQMGYKINNILCMPVVSSKDQIVAVVQLANKTGNIPFNRNDEESFRDFAASIGIILETCQSFYVAARNQRGVTALLRATQTLGQSLDLEATLQIVMEQARILMQADRSTLFLYRKEMGELWTKVAAAADTTQLIEIRIPANRGIVGYVASTGDALNISDAYKDPRFDPTTDRKTGYLTRNILCLPVFNSANELIGVTQLINKQQGSFTASDEEFMRAFNIQAGVALENARLFENVLLEKQYQKDILQSLSDAVISTDMAGRIVTINDAALELLGCPLGDANHKSNKLLWEQNLIGRVVWEIVPIENLQMRLEDSLKSGAKHYVPEQSLIVGIYQLQMSESRVLHETQDYSILTVRDRINPDIFLPWNLPQTPQSQFITPEEVQILERSINLTVNPLTNPEGGVRGGLVVLEDISQEKRLKTTMYRYLTPHVAEQVMALGEDALMVGERKEVTVLFSDIRGYTTLTENLGAAEVVSLLNQYFETMVEAVFNYEGTLDKFIGDALMAVFGAPLPLTENHAWQAVQSALDMRQRLKEFNQRRIIQAQPQIKIGIGISSGEVVSGNIGSHKRMDYTVIGDGVNLSSRLETVTKEYGCDIILSEFTYQLCSDRIWVRQLDKIRVKGKHQAVNIYELISDRSTPLDDNTQEFLFHYHNGRTAYLVRDFTQAIACFNSAKHIRPTDQAVNIHLERAYNYQQTPPPPQWDGVWTIFTK,seq_441df2b0d217a41d,0.1166667,-0.9330530862852668,s^(-1),wildtype,SABIO, +fold5_WT_idx006350,test,kcat,esmc,5,fold5_seqid_leq_40,fold5_seqid,leq_40,40,WT,6350,2.7.7.38,Escherichia coli,3-deoxy-d-manno-octulosonate,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MDKLFSMIEVEVNSQCNRTCWYCPNSVSKRKETGEMDPALYKTLMEQLSSLDFAGRISFHFYGEPLLCKNLDLFVGMTTEYIPRARPIIYTNGDFLTEKRLQTLTELGIQKFIVTQHAGAKHKFRGVYDQLAGADKEKVVYLDHSDLVLSNRGGILDNIPQASKANMSCMVPSNLAVVTVLGNVLPCFEDFNQKMVMGNIGEQHISDIWHNDKFTSFRKMLKEGHRGKSDLCKNCNNVSVQTEEQYDYVL,seq_daa861abb6b9073b,0.021,-1.6777807052660807,s^(-1),wildtype,SABIO, +fold5_WT_idx006495,test,kcat,esmc,5,fold5_seqid_leq_40,fold5_seqid,leq_40,40,WT,6495,3.1.1.1,Escherichia coli,p-nitrophenyl propionate,CC(=O)N1c2ccc(O)cc2Oc2cc(O)ccc21,MGVPFFSSLRCMVDLGPCWAGGLTAEMKLLLALAGLLAILATPQPSEGAAPAVLGEVDTSLVLSSMEEAKQLVDKAYKERRESIKQRLRSGSASPMELLSYFKQPVAATRTAVRAADYLHVALDLLERKLRSLWRRPFNVTDVLTPAQLNVLSKSSGCAYQDVGVTCPEQDKYRTITGMCNNRRSPTLGASNRAFVRWLPAEYEDGFSLPYGWTPGVKRNGFPVALARAVSNEIVRFPTDQLTPDQERSLMFMQWGQLLDHDLDFTPEPAARASFVTGVNCETSCVQQPPCFPLKIPPNDPRIKNQADCIPFFRSCPACPGSNITIRNQINALTSFVDASMVYGSEEPLARNLRNMSNQLGLLAVNQRFQDNGRALLPFDNLHDDPCLLTNRSARIPCFLAGDTRSSEMPELTSMHTLLLREHNRLATELKSLNPRWDGERLYQEARKIVGAMVQIITYRDYLPLVLGPTAMRKYLPTYRSYNDSVDPRIANVFTNAFRYGHTLIQPFMFRLDNRYQPMEPNPRVPLSRVFFASWRVVLEGGIDPILRGLMATPAKLNRQNQIAVDEIRERLFEQVMRIGLDLPALNMQRSRDHGLPGYNAWRRFCGLPQPETVGQLGTVLRNLKLARKLMEQYGTPNNIDIWMGGVSEPLKRKGRVGPLLACIIGTQFRKLRDGDRFWWENEGVFSMQQRQALAQISLPRIICDNTGITTVSKNNIFMSNSYPRDFVNCSTLPALNLASWREAS,seq_48da005dbddcb2bf,186.0,2.2695129442179165,s^(-1),wildtype,SABIO, +fold5_WT_idx006890,test,kcat,esmc,5,fold5_seqid_leq_40,fold5_seqid,leq_40,40,WT,6890,3.2.1.20,Aspergillus nidulans,isomaltose,CC(O)C(O)C1CNc2[nH]c(=N)nc(O)c2N1,MEEKEILWNEAKAFIAACYQELGKEEEVKDRLADIKSEIDLTGSYVHTKEELEHGAKMAWRNSNRCIGRLFWNSLNVIDRRDVRTKEEVRDALFHHIETATNNGKIRPTITIFPPEEKGEKQVEIWNHQLIRYAGYESDGERIGDPASCSLTAACEELGWRGERTDFDLLPLIFRMKGDEQPVWYELPRSLVIEVPITHPDIEAFSDLELKWYGVPIISDMKLEVGGIHYNAAPFNGWYMGTEIGARNLADEKRYDKLKKVASVIGIAADYNTDLWKDQALVELNKAVLHSYKKQGVSIVDHHTAASQFKRFEEQEEEAGRKLTGDWTWLIPPISPAATHIFHRSYDNSIVKPNYFYQDKPYE,seq_5f261369c533f3f8,0.183,-0.7375489102695706,s^(-1),wildtype,SABIO, +fold5_WT_idx007788,test,kcat,esmc,5,fold5_seqid_leq_40,fold5_seqid,leq_40,40,WT,7788,3.5.2.6,Pseudomonas aeruginosa,zn2+,N=c1nc(O)c2c([nH]1)NCC(CN(C=O)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2,MKIAVIGQSLFGQEVYKELKNEGHMIVGVFTIPDKDGKVDPLAIEAEKDGVPVFKFPRWRLKGKAITEVVDQYKAVGAELNVLPFCSQFIPMEVIDHPKHGSIIYHPSLLPRHRGASAINWTLIHGDKKGGFTVFWADDGLDTGPILLQRECDVEPNDNVNSIYKRFLFPEGVKGMVEAVRLIATGKAPRIKQPEEGATYECIQKKENSKIDWNQPAEAIHNWIRGNDRVPGAWAEIDGKSVSFYGSTLLENDHFSSNGQPLEIPGASRAALVTKNGLVLFGNDGKMLLVKNLQFEDGKMIPGSQYFKAGVTSTVELSEDENRFAEQMRVVWKSILTNVEKIEDTTDFFKSGAASMDVVRLVEEVKLRAAQLQLQNEDVYMATSFQEFIQMCVRKLRGEDEEEEFNVDYVEKKLNNMTIHIPHQLFINGEFVDAEGGKTYKSINPTDGQAICDVSLAQISDVEKAVAAAKEAFEEGEWGKMNPRDRGKLLYKLADLMEQHQEELATIESIDSGAVYTLALKTHIGMSIQTFRYFAGWCDKIQGCTIPINQARPNRNLTFTKKEPIGVCGIVIPWNYPLMMLAWKTAACLAAGNTVVLKPAQVTPLTALKFAELTALAKFPKGVVNILPGSGSLVGQRLSDHPDVRKLGFTGSTEIGKHIMKSCAVSNVKKVSLELGGKSPLIIFNDCDLDKAVRMGMSSVFFNKGENCIAAGRLFIEESIHDIFLERVVSEIRKMKIGDPLDRSTDHGPQNHKAHLDKLVEYCEKGVKEGAKLVCGGKQVERPGFFFEPTVFTDVQDHMYIAVEESFGPVMIISKFSNGEVDKVLQRANATEFGLASGVFTRDISKALYVSEKLQAGTVFINTYNKTDVAAPFGGFKQSGFGKDLGQEALNEYLKTKCVTVEY,seq_b4ea21e1ab792d6d,97.0,1.9867717342662448,s^(-1),wildtype,SABIO, +fold5_WT_idx007994,test,kcat,esmc,5,fold5_seqid_leq_40,fold5_seqid,leq_40,40,WT,7994,3.6.1.8,Mycobacterium tuberculosis,gtp,[O-][Cl+2]([O-])[O-],MSTDSDAETVDLADGVDHQVAMVMDLNKCIGCQTCTVACKSLWTEGGGRDYMYWNNVETKPGKGYPRNWEESGGGWKSSEHKERKPGQIPDKEDYGDAWEFNHEEIMYNGSDRPLRPDSDPEWGPNWDEDQGTGEYPNSYYFYLPRICNHCTHPSCVEACPRKAIYKREEDGIVLIDQERCRGYRYCVEGCPYKKVYYNATQKTSEKCIFCYPRIEGEGPDGKTFAPACAEDCPPQLRLVGFLDDEQGPIHKLVEEYEVALPLHPEYQTQPNVYYIPPFAPPQHSEDGESVDVDRIPRNYLEELFGERVHDALDTIEREREKVNRGGGSELLDMLTDTNPARKFRLEVFDDD,seq_0b3d9ca3d7f3f229,46.0,1.662757831681574,s^(-1),wildtype,SABIO, +fold5_WT_idx008112,test,kcat,esmc,5,fold5_seqid_leq_40,fold5_seqid,leq_40,40,WT,8112,4.1.1.25,Enterococcus faecalis,l-tyrosine,CC1=CC(=O)c2ccccc2C1=O,MAALLGIVSPVTFTGKHPVNSRSRRRTVVKCSNERRILFNRIAPVYDNLNDLLSLGQHRIWKNMAVSWSGAKKGDYVLDLCCGSGDLAFLLSEKVGSTGKVMGLDFSSEQLAVAATRQSLKARSCYKCIEWIEGDAIDLPFDDCEFDAVTMGYGLRNVVDRLRAMKEMYRVLKPGSRVSILDFNKSNQSVTTFMQGWMIDNVVVPVATVYDLAKEYEYLKYSINGYLTGEELETLALEAGFSSACHYEISGGFMGNLVAMR,seq_9c35fdf52df7f3cf,0.44,-0.3565473235138126,s^(-1),wildtype,SABIO, +fold5_WT_idx008283,test,kcat,esmc,5,fold5_seqid_leq_40,fold5_seqid,leq_40,40,WT,8283,4.1.2.47,Baliospermum montanum,"2,4-dimethylbenzaldehyde",CCCCCCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MQLVDRVRGAVTGMSRRLVVGAVGAALVSGLVGAVGGTATAGAFSRPGLPVEYLQVPSPSMGRDIKVQFQSGGANSPALYLLDGLRAQDDFSGWDINTPAFEWYDQSGLSVVMPVGGQSSFYSDWYQPACGKAGCQTYKWETFLTSELPGWLQANRHVKPTGSAVVGLSMAASSALTLAIYHPQQFVYAGAMSGLLDPSQAMGPTLIGLAMGDAGGYKASDMWGPKEDPAWQRNDPLLNVGKLIANNTRVWVYCGNGKPSDLGGNNLPAKFLEGFVRTSNIKFQDAYNAGGGHNGVFDFPDSGTHSWEYWGAQLNAMKPDLQRALGATPNTGPAPQGA,seq_9cb137f4583af595,0.92,-0.036212172654444715,s^(-1),wildtype,SABIO, +fold5_WT_idx008875,test,kcat,esmc,5,fold5_seqid_leq_40,fold5_seqid,leq_40,40,WT,8875,5.1.1.1,Escherichia coli,l-alanine,O=c1nc([O-])ccn1[C@@H]1O[C@H](COP(=O)([O-])OP(=O)(O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O.[Na+].[Na+],MFKISIILPTYNVEQYIARAIESCINQTFKDIEIIVVDDCGNDNSINIAKEYSKKDKRIKIIHNEKNLGLLRARYEGVKVANSPYIMFLDPDDYLELNACEECIKILDEQDEVDLVFFNAIVESNVISYKKFDFNSGFYSKKEFVKKIIAKKNLYWTMWGKLIRKKLYLEAFASLRLEKDVKINMAEDVLLYYPMLSQAQKIAYMNCNLYHYVPNNNSICNTKNEVLVKNNIQELQLVLNYLRQNYILNKYCSVLYVLIKYLLYIQIYKIKRTKLMVTLLAKINILTLKILFKYKKFLKQC,seq_9a7fe2667b7d9b14,0.05,-1.3010299956639813,s^(-1),wildtype,BRENDA, +fold5_WT_idx009431,test,kcat,esmc,5,fold5_seqid_leq_40,fold5_seqid,leq_40,40,WT,9431,6.3.3.2,Mycoplasma pneumoniae,atp,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MIPVTATLIRHRLRHLRHRIRFKSTSVSPFHLPLNHPTYLIWSANTSLGKTLVSTGIAASFLLQQPSSSATKLLYLKPIQTGFPSDSDSRFVFSKLDSLSLRRQIPISISNSVLHSSLPAAKSLGLNVEVSESGMCSLNFRDEKTVTGAPELLCKTLYAWEAAISPHLAAERENATVEDSVVLQMIEKCLKEEMECGVKSEKSDLLCLVETAGGVASPGPSGTLQCDLYRPFRLPGILVGDGRLGGISGTIAAYESLKLRGYDIAAVVFEDHGLVNEVPLTSYLRNKVPVLVLPPVPKDPSDDLIEWFVESDGVFKALKETMVLANLERLERLNGMAKLAGEVFWWPFTQHKLVHQETVTVIDSRCGENFSIYKASDNSSLSQQFDACASWWTQGPDPTFQAELAREMGYTAARFGHVMFPENVYEPALKCAELLLDGVGKGWASRVYFSDNGSTAIEIALKMAFRKFCVDHNFCEATEEEKHIVVKVIALRGSYHGDTLGAMEAQAPSPYTGFLQQPWYTGRGLFLDPPTVFLSNGSWNISLPESFSEIAPEYGTFTSRDEIFDKSRDASTLARIYSAYLSKHLQEHSGVRQSAHVGALIIEPVIHGAGGMHMVDPLFQRVLVNECRNRKIPVIFDEVFTGFWRLGVETTTELLGCKPDIACFAKLLTGGMVPLAVTLATDAVFDSFSGDSKLKALLHGHSYSAHAMGCATAAKAIQWFKDPETNHNITSQGKTLRELWDEELVQQISSHSAVQRVVVIGTLFALELKADASNSGYASLYAKSLLIMLREDGIFTRPLGNVIYLMCGPCTSPEICRRLLTKLYKRLGEFNRT,seq_bbcbf42d1b5be8f3,0.0012,-2.9208187539523753,s^(-1),wildtype,SABIO, +fold5_WT_idx009584,test,kcat,esmc,5,fold5_seqid_leq_40,fold5_seqid,leq_40,40,WT,9584,1.1.1.1,Aeropyrum pernix,cyclohexanone,O=C(CO)[C@@H](O)[C@H](O)CO,MAEHAPRRCCLGWDFSTQQVKVVAVDAELNVFYEESVHFDRDLPEFGTQGGVHVHKDGLTVTSPVLMWVQALDIILEKMKASGFDFSQVLALSGAGQQHGSIYWKAGAQQALTSLSPDLRLHQQLQDCFSISDCPVWMDSSTTAQCRQLEAAVGGAQALSCLTGSRAYERFTGNQIAKIYQQNPEAYSHTERISLVSSFAASLFLGSYSPIDYSDGSGMNLLQIQDKVWSQACLGACAPHLEEKLSPPVPSCSVVGAISSYYVQRYGFPPGCKVVAFTGDNPASLAGMRLEEGDIAVSLGTSDTLFLWLQEPMPALEGHIFCNPVDSQHYMALLCFKNGSLMREKIRNESVSRSWSDFSKALQSTEMGNGGNLGFYFDVMEITPEIIGRHRFNTENHKVAAFPGDVEVRALIEGQFMAKRIHAEGLGYRVMSKTKILATGGASHNREILQVLADVFDAPVYVIDTANSACVGSAYRAFHGLAGGTDVPFSEVVKLAPNPRLAATPSPGASQVYEALLPQYAKLEQRILSQTRGPPE,seq_fec7bc0ccc72d2eb,35.0,1.5440680443502757,s^(-1),wildtype,BRENDA, +fold5_WT_idx009673,test,kcat,esmc,5,fold5_seqid_leq_40,fold5_seqid,leq_40,40,WT,9673,1.1.1.12,Aspergillus niger,l-arabitol,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c1,MTLAARLKQEFVSGWKPFEVVWLALFIIAQIWAYVQTPDSWLAMISGISGILCVVLVSKGKISNYFFGLIFAYTYFYVAWGSNFLGEMNTVLYVYLPSQFIGYFMWKANMQNSDGGESVIAKALTVKGWMTLIVVTTVGTLLFVQALQAAGGSSTGLDGLTTIITVAAQILMILRYREQWLLWIGLNILSIFLWAETPAIYLMYSAYLLNSLYGYYNWTKLVKRTN,seq_f50074b7206e1239,0.92,-0.036212172654444715,s^(-1),wildtype,BRENDA, +fold5_WT_idx009914,test,kcat,esmc,5,fold5_seqid_leq_40,fold5_seqid,leq_40,40,WT,9914,1.1.1.203,Pseudomonas syringae,d-mannuronate,N=C(O)CC[C@@H](N)C(=O)O,MAELKFKTKAQNLKNLQTKLKKAKVLPLVLTSLEELISNEDKVLQDIQTLKANRLIIRSSSLSEDSMKNSNAGAFLSLANIKADSKDELLKALYEVANSMPSKSDEILVQPMLENITLCGVGFSVDKDNFSPYFCLQYDENGSNSSITDGSSKSAKTYYHYRNYLEFKDIRLQKIIELIKELEVLYDCHFLDVEFAFAIQDDKEELFCLQVRPLVMHEKNNLFHSLPKEALYRFYKRFESLKESRSRVLGDKAIFGVMPDWNPAEIIGLRPKRLAFSLYKEIITDNIWAYQRDNYGYRDLRSHPLIHSFLGIPYVDVRLSFNSFIPKKLDENIAQKLVNFYLDKLNKNHELHDKIEFNIVYSCYDFNSSKKLEELLNHGFNENEIKRLEFSLLELTNKIINPRSGFYLKDIQKAYKLKERYDGIINSNFSLIDKIYWLIEECKRYGTLPFAGVARAAFVAMQLLNSLVEIDFITKEEKDDFLNSLNTVSKNLSKQTNHLNFHNKDQFLKDFGHLRAGTYNILSPRYDEDFELYFDADQKDSKVYLQDKAFVFSKEKTRALNALLKEHGLEINACEFFDFLKQAIEGRELVKFEFTRLLSKAIVYIEELGKYYDIEKEDLAHLDIKSILNLYSSLYSINPKEQFIEEINRNKKEYELTQAIKLPSLLCNADEIFSFYNHSIIPNFITQKSITAFTAKENDKDLEGKIVLIYAADPGYDYLFTKNIAGLITCYGGANSHMAIRASELGMPAVIGVGEENFEKYLKAKKINIECESEQIFCL,seq_4e8a4fc43444bd27,1.5,0.17609125905568124,s^(-1),wildtype,BRENDA, +fold5_WT_idx010640,test,kcat,esmc,5,fold5_seqid_leq_40,fold5_seqid,leq_40,40,WT,10640,1.1.1.42,Bifidobacterium longum,nad+,CCCC(=O)Oc1ccc([N+](=O)[O-])cc1,MPSGENQFYVDKPSRGENYGAYVADELVEFTRKMFPLSYKKEDTFIAGLSMGGYGALINGLKYHETFSHIGAFSPGLMIDDIASRSELLSVTGWSMDFYGNSFGGIDTIKNSDKDYYYLIDQLLENKKEIPKIYLPIGTDDFLLESVRGFKSFVDKREVPLTYIEDDGGHEWDFWDKYVKNFLEWLPLEEKGNYLNSGNVAEHGFRDADAQKAQAALVAWFEETLKK,seq_0cb6cd020c95fc06,417.15,2.6202922479198407,s^(-1),wildtype,BRENDA, +fold5_WT_idx010724,test,kcat,esmc,5,fold5_seqid_leq_40,fold5_seqid,leq_40,40,WT,10724,1.1.1.51,Mesocricetus auratus,"5beta-androstane-3beta,17beta-diol",O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,MGFLRNRIVGITLAGAVALGSAGTGSAAMETAKKKEEPKVKNVIMMVMDGTSSSAPTLARWYKGEPLAMDQIVSGGVRTYSAESAITDSAPAATAMATGRKSNSSYIGVLPSKVNTPGVEKVREKDHYRPVANVLEGAKQKGKATGIIATSEIQHATPAGYSGHHKDRNNFEVLGEQQVYQNMDVVLGGGKESLQPGTKDKSREDGEDLVKVLKDKKYDFVETKDQLLKSKSKKIWGAFSQRDLAYDMDRRATHPEQPTIAEMTKKSIQTLSKDKDGFFLFVEGSKPDWAAHQNDPIGMISDVLAFDNAVKEALDFAKKDKHTMVIAVSDHGNSGISIGNSNTTKGYDTTPVSAYVDPLKKAKMTVEGATGKLKDDLSNIEEAAKLYGLDDLTPAEKEQLKSVKNKKEAASLFTKLLSNRANIGFTTGGHTGEDVFLYSYGPEKPQGLVENTDIAKTMAKAMGFNLDKLTNELFIEAKQAFKKAGASVTIDQKDPANPVLVAARKKAKAEMPVNKNIIRINGKEYELDSVIVESNGSFYVPKEAVQLFKKYAR,seq_4fed8ad0a08da007,16.0,1.2041199826559248,s^(-1),wildtype,BRENDA, +fold5_WT_idx010725,test,kcat,esmc,5,fold5_seqid_leq_40,fold5_seqid,leq_40,40,WT,10725,1.1.1.51,Mesocricetus auratus,5beta-dihydrotestosterone,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,MPHQNRQGRWCRKGWAVVALTGSMSWMPLANAAEIKNVILMIGDGMGPQQVGMLETYANRAPDSIYQGRSTALYQLAKEGVVGASLTHPEDAVVVDSACSATQLSTGIFTGGEVIGIDSEGNRVETVLELAKRVGKATGLVSDTRLTHATPAAFAAHQPHRSLENAIAEDMLMTGPDVMLSGGLRHFVPYSVSEPGESAGSVETLMQGAWSPTSKRKDERNLLQEAADQGYGLAFTRDQMAALNGTKVLGLFANSGMADGISFRDSHDDPQRQQPTLHEMTQKALSMLEQDDDGFFLMVEGGQIDWAAHSNDAGTMLNELIKFDEAVQGVFDWARDRDDTIILVTADHETGAFGFSYSSANLPAAQKKSGPAFADQDYAPNFNFGDFSILDSLYEQKQTYYELLSDFEALPQGERTPARLMAAVNGNSDFQITEAQAAEVLANKPNPYHVDGHSYLGVSEVPAVHDFDAFFPYNDRGNLLARALATQQNTVWGTGTHTHTPVNVFAWGPANDILPVSSILHHSEIGQYLKTVVAK,seq_0e7d6f85d878716b,28300.0,4.451786435524291,s^(-1),wildtype,BRENDA, +fold5_WT_idx010811,test,kcat,esmc,5,fold5_seqid_leq_40,fold5_seqid,leq_40,40,WT,10811,1.1.1.81,Methylococcus capsulatus,nadh,Cc1cc(=O)oc2c(F)c(OP(=O)(O)O)c(F)cc12,MPPSPLDDRVVVALSRPVRPQDLNLCLDSSYLGSANPGSNSHPPVIATTVVSLKAANLTYMPSSSGSARSLNCGCSSASCCTVATYDKDNQAQTQAIAAGTTTTAIGTSTTCPANQMVNNNENTGSLSPSSGVGSPVSGTPKQLASIKIIYPNDLAKKMTKCSKSHLPSQGPVIIDCRPFMEYNKSHIQGAVHINCADKISRRRLQQGKITVLDLISCREGKDSFKRIFSKEIIVYDENTNEPSRVMPSQPLHIVLESLKREGKEPLVLKGGLSSFKQNHENLCDNSLQLQECREVGGGASAASSLLPQPIPTTPDIENAELTPILPFLFLGNEQDAQDLDTMQRLNIGYVINVTTHLPLYHYEKGLFNYKRLPATDSNKQNLRQYFEEAFEFIEEAHQCGKGLLIHCQAGVSRSATIVIAYLMKHTRMTMTDAYKFVKGKRPIISPNLNFMGQLLEFEEDLNNGVTPRILTPKLMGVETVV,seq_07e6efb399c7bb5c,0.21,-0.6777807052660807,s^(-1),wildtype,BRENDA, +fold5_WT_idx010869,test,kcat,esmc,5,fold5_seqid_leq_40,fold5_seqid,leq_40,40,WT,10869,1.1.1.86,Meiothermus ruber,nadph,N[C@H]1[C@H](O)[C@@H](COP(=O)(O)O)OC(O)[C@@H]1O,MLLSKKSEYKTLSTVEHPQYIVFCDFDETYFPHTIDEQKQQDIYELEDYLEQKSKDGELIIGWVTGSSIESILDKMGRGKFRYFPHFIASDLGTEITYFSEHNFGQQDNKWNSRINEGFSKEKVEKLVKQLHENHNILLNPQTQLGKSRYKHNFYYQEQDEINDKKNLLAIEKICEEYGVSVNINRCNPLAGDPEDSYDVDFIPIGTGKNEIVTFMLEKYNLNTERAIAFGDSGNDVRMLQTVGNGYLLKNATQEAKNLHNLITDSEYSKGITNTLKKLIGS,seq_8e05e6865f2072e5,32.0,1.505149978319906,s^(-1),wildtype,BRENDA, +fold5_WT_idx010919,test,kcat,esmc,5,fold5_seqid_leq_40,fold5_seqid,leq_40,40,WT,10919,1.1.1.95,Mycobacterium tuberculosis,3-phosphohydroxypyruvate,O=[N+]([O-])c1ccc(OS(=O)(=O)O)cc1,MQKISIIFNLFLSLGCLAFTFNGSASETKNEWITLGTMAGPIPNAKHSQPANAMLVNGNTYVVDAGDGTAGQLAKVGLDIKNVDAVFLSHLHFDHTGGLPAILSLRWQTSARNELVVYGPPGTQQTVDGIFEYMTYGTLGHYGVPGQVPAPANTNIKVVEVEDGTQLKLPDFTVDVIRNSHYSWPKGSEEWKKFQALSFKFSLQDYTVVYTGDTGPSSAVEKLSSGVDLLVSEMMDIDHTVNMIKETNPQMPKGKFIGIHKHLSKHHLSPKQVGELAKAANVGSLVITHMAPGLDTQAEIDFYTKQVASEYKGPISVAQDLNRYELKR,seq_1c8c30c2b057a0b9,256.9,2.4097641042663462,s^(-1),wildtype,BRENDA, +fold5_WT_idx010927,test,kcat,esmc,5,fold5_seqid_leq_40,fold5_seqid,leq_40,40,WT,10927,1.1.1.95,Marchantia polymorpha,nad+,CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl,MQPKIYWIDNLRGIACLMVVMIHTTTWYVTNAHSVSPVTWDIANVLNSASRVSVPLFFMISGYLFFGERSAQPRHFLRIGLCLIFYSAIALLYIALFTSINMELALKNLLQKPVFYHLWFFFAIAVIYLVSPLIQVKNVGGKMLLVLMAVIGIIANPNTVPQKIDGFEWLPINLYINGDTFYYILYGMLGRAIGMMDTQHKALSWVSAALFATGVFIISRGTLYELQWRGNFADTWYLYCGPMVFICAIALLTLVKNTLDTRTIRGLGLISRHSLGIYGFHALIIHALRTRGIELKNWPILDIIWIFCATLAASLLLSMLVQRIDRNRLVS,seq_9ea60071b4ea84cb,30900.0,4.489958479424835,s^(-1),wildtype,BRENDA, +fold5_WT_idx011003,test,kcat,esmc,5,fold5_seqid_leq_40,fold5_seqid,leq_40,40,WT,11003,1.1.3.41,Acidothermus cellulolyticus,d-mannitol,NC1C(O)O[C@H](CO)C(O[C@@H]2O[C@H](CO)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@H](O)C2N)C1O,MRYLATAAVLAGAGLASAYSVPANLQQIYNKHKTGTCQNKLQDGFSDGISGPGTSAYCGDIQGAIFLHSSANGGQYDNMDIDCDGANNSGGDCANDPSGQSMTAFMDTVKQYGISDLDANIHPYVVFGNSGSSPTFDPQQYGMQPLSVMAVVCNNQLFYGVWGDTNGDIATGEASISLAKLCFPNDGITGDNGHDQDDVLYIGFTGQDTVPGASAAWTASDTSTFEESIKGLGDRLVAKLSA,seq_ab5fc15dcf41f1e0,0.47,-0.3279021420642826,s^(-1),wildtype,BRENDA, +fold5_WT_idx011243,test,kcat,esmc,5,fold5_seqid_leq_40,fold5_seqid,leq_40,40,WT,11243,1.1.99.40,Saccharomyces cerevisiae,pyruvate,OC[C@H]1O[C@@](CO)(OC[C@@]2(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O,MISPLLKTLPLLAAVYAAELDLPNLSALNKRQDNSSASTECSLDQTVAPGNLTLCGNATLFTTFRPKARFIAPEGWMNDPMGLYQRADGSIHAGYQSHPKHIQWGNISQGAAYSSDFTSWTDFNGSEGYKTIWPSQIYDIRGVFDGSIIKEGIDGYPTILYTSTSFGPLGATLNEAEGTETQSLAYTTDDGASWIKLGYGAGQNPVIYEWPETNLTGFRDPYVFQSPRLEALLANTTSITNATGDHFATISGGVHGDGARLFLYRQHTTGEFIKWTYLGPLVTTGYKESYGEWSGNYGINFETAGVTRLNPAGAAWDNGSDTTAVDFVTFGTEQGRADHQNHWPLWAAVDYEVRDNGSIEAVIAYSGVQDWGRSYAYASFPVEGYRQVSVGWIYEDDDNVILAKQFGYQGAFTLFRDLFVKVVENVSPSTPGLFEQASWSTKNSTDGMSVTVTTLGQRVVPETLAAYKGNSTVSTLAPVMLNESAAAYTPFSSQPTDRFYALTGSFEFGLNTTAKAGFRVLASEEEYTDIWFDPASENLTVVRTASSLIKSFGNDTELAKVKLYEIVGAESKTLNLTVFVDGSVIEIYANDEVALSTRAYPWLANSTGAGLLADGTTAGDVVGVSGLELWDGLVDAWPARPANTSQGLVWDGPTAAMYGLFAGY,seq_3166ea6f1ccda147,1.5,0.17609125905568124,s^(-1),wildtype,BRENDA, +fold5_WT_idx011307,test,kcat,esmc,5,fold5_seqid_leq_40,fold5_seqid,leq_40,40,WT,11307,1.11.1.16,Rhodococcus jostii,h2o2,OC[C@H]1O[C@@H](OC2[C@@H](CO)O[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,ASSFEWFGSNESGAEFGSGNIPGVEGTDYTFPNTTAIQILIDAGMNIFRVPFLMERMIPTEMTGSLDTAYFEGYSEVINYITGKGAHAVVDPHNFGRYYGTPISSTSDFQTFWSTLASQFKSNDLVIFDTNNEYHDMDESVVVALNQAAIDGIRDAGATTQYIFVEGNAYSGAWTWTTYNTAMVNLTDPSDLIVYEMHQYLDSDGSGTSDQCVSSTVGQERVVDATTWLQSNGKLGILGEFAGGANSVCEEAVEGMLDYLAENSDVWLGASWWSAGPWWQDYIYSMEPPNGIAYESYLSILETYF,seq_38589386c1334016,156.0,2.1931245983544616,s^(-1),wildtype,BRENDA, +fold5_WT_idx011331,test,kcat,esmc,5,fold5_seqid_leq_40,fold5_seqid,leq_40,40,WT,11331,1.11.1.19,Pleurotus sapidus,reactive blue 5,CC(O)=N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O,MKVRAIKSFLATTMAMTFLVSMGQGSILTKANTINNMKYVTEAFGAIPTEEQVSYQKEELTAFIHFGVNTFTGREWGDGTENPEIFNPTNLDADQWVKTLADAGFGRVILTAKHHDGFCLWDSAYTKHDVASSPWKNGKGDVVKEVSEACAKYNIKFGVYLSPWDQNSEHYGEGNGGDYNEFYMNQLRELLTNYGPIAEVWMDGAKGSNVKQEYNFEEWFALIKELQPECLIFSPQGPDIRWIGNEKGYAGEPCWSTIDIEKMKERENPTYLNNGEEGGSDWVVGESDVSIRPGWFYHESQDNEVKSLEKMMDIYFKSIGRNSVLLLNVPPNKEGKLHENDVNRLKEFGETIKELFNDDLALNKEVIVDSFANRDETYGANKIVDGDYDTYWAPDNSSKTGTIEIDLGGSKEFDVISLQEYIPLGQRVSSFNIEVLQGENWNKVYEGKTIGYKRLIRISPTKGEKIRINITGSLEVPLINNVGVYKQPISIELPSGPPAGLKVLNDDNKGNELEQFNFSDGWVYETIHGENDLGGDAHYTSKTNATVNIKFNGTKFFLSGTKDSGHGIMEISIDGENPVEVDLYSPNRKCKEIVFESEDLSDGEHEVTVKCTGRKNSSSRGTAAHIDGAYVLDNGGKGMVEFEKVGYEVSENIGTATFKVIRKGGSNGKLEVNYDTLAGTALNGVDYQTWSGTLAFNEGETEKTFDITIIDDKEKEEPKEFYLKLSDPIGGILGFNSRATVTINDDEQIKIETKDTGDGLHQFNFSGGWNKETDGAWTNNMNSTFSIKFRGKQISLIGAKDPNHGIYEISIDGGEFVEVDAYAESRVTNQVIYESEVLTSGEHILNFRLKGENPHGGRADGQLNYALVDTSEDNLVEPEMPTTDLNKDGKVDIGDLSLASKHYGENIKEYDINGDGVIDEFELNSITNDILK,seq_2a512ed3de5acdb8,23.6,1.3729120029701067,s^(-1),wildtype,BRENDA, +fold5_WT_idx011549,test,kcat,esmc,5,fold5_seqid_leq_40,fold5_seqid,leq_40,40,WT,11549,1.13.11.88,Pseudomonas putida,isoeugenol,C[C@H](N)C(O)=N[C@@H](C)C(O)=N[C@@H](C)C(O)=N[C@@H](C)C(=O)O,MKKVSTLDLLFVAIMGVSPAAFAADLIDVSKLPSKAAQGAPGPVTLQAAVGAGGADELKAIRSTTLPNGKQVTRYEQFHNGVRVVGEAITEVKGPGKSVAAQRSGHFVANIAADLPGSTTAAVSAEQVLAQAKSLKAQGRKTENDKVELVIRLGENNIAQLVYNVSYLIPGEGLSRPHFVIDAKTGEVLDQWEGLAHAEAGGPGGNQKIGKYTYGSDYGPLIVNDRCEMDDGNVITVDMNSSTDDSKTTPFRFACPTNTYKQVNGAYSPLNDAHFFGGVVFKLYRDWFGTSPLTHKLYMKVHYGRSVENAYWDGTAMLFGDGATMFYPLVSLDVAAHEVSHGFTEQNSGLIYRGQSGGMNEAFSDMAGEAAEFYMRGKNDFLIGYDIKKGSGALRYMDQPSRDGRSIDNASQYYNGIDVHHSSGVYNRAFYLLANSPGWDTRKAFEVFVDANRYYWTATSNYNSGACGVIRSAQNRNYSAADVTRAFSTVGVTCPSAL,seq_90220e5ce76fc346,250.0,2.3979400086720375,s^(-1),wildtype,BRENDA, +fold5_WT_idx011610,test,kcat,esmc,5,fold5_seqid_leq_40,fold5_seqid,leq_40,40,WT,11610,1.14.11.60,Arabidopsis thaliana,scopoletin,CC(=O)C=O,MTTVMNDKHPTPDPAEDNAFFPSAYSLSQFTASKSDLSGAHYPTPYQGGRWKILVVGADERYLMMDNGTFFSTGNHPVETLLPMYHLDKAGFSFDIATLSGNPVKFEWWAMPREDQEVNGLYSKYQSSFRQPLKLSDVIETALGEDSDYIGVFIPGGHGALMGLPDSQEVKAVLQWAMKQNKFIISLCHGPAAFLAVGDDPLFAGYKIVAFPDEMDAQTPSIGYMPGHLTWKFGEQLQAIGFELLNTGISGQVFQDRKMLTGDSPLAGNALGQLAAKALLAEVEQK,seq_ce66fcb3e6ea3337,0.663,-0.17848647159522685,s^(-1),wildtype,BRENDA, +fold5_WT_idx011664,test,kcat,esmc,5,fold5_seqid_leq_40,fold5_seqid,leq_40,40,WT,11664,1.14.13.196,Aspergillus fumigatus,l-ornithine,CC(O)=N[C@@H](CCCN)C(=O)O,MASSSKALIESIGSLDKDSYVSLLSKLIGESKFVQNNPPELIPQEDLIVKHVLDSLRPYSTETGGGPLVINHVAYHSGRGNLIVEYPGSVPGKILSFVGMHMDVVTANPDDWEFDPFSLSIDGDKLRGRGTTDCLGHVALVTELMKKLGQAKPALKSTVVAVFIASEENSSIPGVGVDMLVKDKLLDKLKSGPLYWIDTADKQPCVGTGGMIPWKLQFTGKLFHSGLAHKAINAMELAMEGLKEIQARFYRDFPPHPQEEVYGFATPSTMKPTQWCYPAGGINQIPGECTVSGDVRLTPFYDVKEVITKLQEYVDDINGNIERLETRGPVSKYVLPDENLRGRLTLSFDEASAGVACNLDSPGFHVLCKATEEVVGHVKPYSITGTLPLIRDLQDEGFDVQTSGYGLMATYHAKNEYCLLTDMCQGFDVFIRIISQLEQV,seq_91d1f1fff10f4a4e,2116.0,3.325515663363148,s^(-1),wildtype,BRENDA, +fold5_WT_idx012211,test,kcat,esmc,5,fold5_seqid_leq_40,fold5_seqid,leq_40,40,WT,12211,1.2.1.87,Listeria monocytogenes,acetyl-coa,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MNAIADVQSSRDLRNLPINQVGIKDLRFPITLKTAEGTQSTVARLTMTVYLPAEQKGTHMSRFVALMEQHTEVLDFAQLHRLTAEMVALLDSRAGKISVSFPFFRKKTAPVSGIRSLLDYDVSLTGEMKDGAYGHSMKVMIPVTSLCPCSKEISQYGAHNQRSHVTVSLTSDAEVGIEEVIDYVETQASCQLYGLLKRPDEKYVTEKAYENPKFVEDMVRDVATSLIADKRIKSFVVESENFESIHNHSAYAYIAYP,seq_f4b1121c7f301d29,0.000265,-3.576754126063192,s^(-1),wildtype,BRENDA, +fold5_WT_idx012488,test,kcat,esmc,5,fold5_seqid_leq_40,fold5_seqid,leq_40,40,WT,12488,1.4.1.16,Symbiobacterium thermophilum,pyruvate,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MISASRAAAARLVGAAASRGPTAARHQDSWNGLSHEAFRLVSRRDYASEAIKGAVVGIDLGTTNSCVAVMEGKQAKVLENAEGARTTPSVVAFTADGERLVGMPAKRQAVTNPNNTFYATKRLIGRRYDDPEVQKDIKNVPFKIVRASNGDAWVEAHGKLYSPSQIGAFVLMKMKETAENYLGHTAKNAVITVPAYFNDSQRQATKDAGQISGLNVLRVINEPTAAALAYGLDKSEDKVIAVYDLGGGTFDISILEIQKGVFEVKSTNGDTFLGGEDFDQALLRHIVKEFKRETGVDLTKDNMALQRVREAAEKAKCELSSSVQTDINLPYLTMDSSGPKHLNMKLTRAQFEGIVTDLIRRTIAPCQKAMQDAEVSKSDIGEVILVGGMTRMPKVQQTVQDLFGRAPSKAVNPDEAVAIGAAIQGGVLAGDVTDVLLLDVTPLSLGIETLGGVFTKLINRNTTIPTKKSQVFSTAADGQTQVEIKVCQGEREMAGDNKLLGQFTLIGIPPAPRGVPQIEVTFDIDANGIVHVSAKDKGTGREQQIVIQSSGGLSKDDIENMVKNAEKYAEEDRRKKERVEAVNMAEGIIHDTETKMEEFKDQLPADECNKLKEEISKMRELLARKDSETGENIRQAASSLQQASLKLFEMAYKKMASEREGSGSSGTGEQKEDQKEEKQ,seq_c634877932816ff9,0.0025,-2.6020599913279625,s^(-1),wildtype,BRENDA, +fold5_WT_idx012783,test,kcat,esmc,5,fold5_seqid_leq_40,fold5_seqid,leq_40,40,WT,12783,1.5.1.5,Escherichia coli,"5,10-methenyltetrahydrofolate",O=Cc1ccccc1,MRNPGASFLIKHFLVLSLFLCAGTAHNPPEIVRHIVFNRYKSQLSQKQIDQIIADYGNLQNIAPEMKEWKWGTDLGPAVEDRADGFTHAYESTFHSVADFLNFFYSPPALEFAKEFFPACEKIVVLNYIINETFPYTWALPNKYVVT,seq_37de9143346ab4e4,52.1,1.7168377232995244,s^(-1),wildtype,BRENDA, +fold5_WT_idx012957,test,kcat,esmc,5,fold5_seqid_leq_40,fold5_seqid,leq_40,40,WT,12957,1.8.1.9,Euglena gracilis,"5,5'-dithio-bis(2-nitrobenzoic acid)",CC(=O)C=O,MTVQTSKNPQVDIAEDNAFFPSEYSLSQYTSPVSDLDGVDYPKPYRGKHKILVIAADERYLPTDNGKLFSTGNHPIETLLPLYHLHAAGFEFEVATISGLMTKFEYWAMPHKDEKVMPFFEQHKSLFRNPKKLADVVASLNADSEYAAIFVPGGHGALIGLPESQDVAAALQWAIKNDRFVISLCHGPAAFLALRHGDNPLNGYSICAFPDAADKQTPEIGYMPGHLTWYFGEELKKMGMNIINDDITGRVHKDRKLLTGDSPFAANALGKLAAQEMLAAYAG,seq_ae049fded6505986,1.43,0.15533603746506178,s^(-1),wildtype,BRENDA, +fold5_WT_idx013015,test,kcat,esmc,5,fold5_seqid_leq_40,fold5_seqid,leq_40,40,WT,13015,1.8.7.1,Cyanidioschyzon merolae,sulfite,N[C@H](CCC(=O)O)C(=O)O,MTISFLLRSCLRSAVRSLPKAALIRNTSSMTEGLQPASVVVLPRSLAPAFESFCQGNRGPLPLLGQSEAVKTLPQLSAVSDIRTICPQLQKYKFGTCTGILTSLEEHSEQLKEMVTFIIDCSFSIEEALEQAGIPRRDLTGPSHAGAYKTTVPCATIAGFCCPLVVTMRPIPKDKLERLLQATHAIRGQQGQPIHIGDPGLLGIEALSKPDYGSYVECRPEDVPVFWPSPLTSLEAVISCKAPLAFASPPGCMVMVPKDTASSASCLTPEMVPEVHAISKDPLHYSIVSAPAAQKVRELESTIAVDPGNRGIGHLLLKDELLQAALSLSHARSVLVTTGFPTHFNHEPPEETDGPPGAIALAAFLQALGKETAMVVDQRALNLHMRIVEDAIRQGVLKTPIPILTYQGRSMEDARAFLCKDGDPKSPRFDHLVAIERAGRAADGNYYNARKMNIKHLVDPIDDIFLAAQKIPGISSTGVGDGGNELGMGKVKAAVKKHIRNGDVIACDVEADFAVIAGVSNWGGYALACALYILNSCQVHERYLRRATGPSRRAGEQSWIQALPSVAKEEKMLGILVENQVRSGVSGIVGMEVDGLPFHDVHAEMIRKLVGATTVHM,seq_7355da40c0d5607a,35.6,1.5514499979728753,s^(-1),wildtype,BRENDA, +fold5_WT_idx013120,test,kcat,esmc,5,fold5_seqid_leq_40,fold5_seqid,leq_40,40,WT,13120,2.1.1.291,Papaver somniferum,(r)-reticuline,CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O,MTDPAVTPLAFSIPQLYCPFPTAIHPEVDTLTRAGMDFMTHHGFCNTEADRLVVANIDAGAIVARWYPNPDFPVDRLQMVTDFLYLYFLIDDLRFEVINSDTGLAGPIALFAQHLDLWEYPQAHRREELDLFHQAIHDLASRMAELTTPTKAARMRRSINGWFLALLREIALFNDDHAVMAEEYLPIRVVTVASRLMIDVNGFICPAEVPGDEWYSLKVQAAAEAAMSVCLYDNELYSAGKEQWLKSRATAHDRRPRNLVALIQAQTGGSTEHALQEVAEYRNRTVCLYLNLRSQLEKTASPALLAYLSVLDGVISGNLDAHATSSRYHNPDGHHPHAIAFTPLRTTDECSARAHTPIAPPIAWWWEQLDQ,seq_62db1e23f4a61396,0.047,-1.3279021420642825,s^(-1),wildtype,BRENDA, +fold5_WT_idx013620,test,kcat,esmc,5,fold5_seqid_leq_40,fold5_seqid,leq_40,40,WT,13620,2.3.2.5,Mus musculus,l-gln-l-glu,OC1OC[C@H](O)[C@H](O)[C@H]1O,MTKLSFIEQGLRVLDIERQALFDIKQYVDDNFHQACQLMYDCSGRIIIIGMGKSGHIGHKIAATLASTGSPAFFVHPGEASHGDLGMITKNDVVMLISNSGETSEVLNIIPVLKRLGAKIISMTGNTQSTMATLANVHVCIKVEKEACSLGLAPTASTTATLAMGDAMAVALLEARGFTADDFALSHPGGSLGKRLLLTLKDVMHSGVNTPIITTSQTIKDALIEMTAKGLGMTAIVDDNQQLAGLFTDGDLRRILEQRVDIHTTSIDAVMTKSCTTATQDMLAAQALNIMEHKRINGLIIINEHNQPIGALNMQDLLKAGVL,seq_c37133e5f08d79e1,12.9,1.110589710299249,s^(-1),wildtype,BRENDA, +fold5_WT_idx013778,test,kcat,esmc,5,fold5_seqid_leq_40,fold5_seqid,leq_40,40,WT,13778,2.4.1.269,Rhodothermus marinus,d-glycerate,N[C@@H](Cc1ccc(O)cc1)C(=O)O,MGDAPSPEEKLHLITRNLQEVLGEEKLKEILKERELKVYWGTATTGKPHVAYFVPMSKIADFLKAGCEVTILFADLHAYLDNMKAPWELLELRTSYYENVIKAMLESIGVPLEKLKFIKGTDYQLSKEYTLDVYRLSSVVTQHDAKKAGAEVVKQVEHPLLSGLLYPGLQALDEEYLKVDAQFGGVDQRKIFTFAEKYLPALGYSKRVHLMNPMVPGLTGSKMSSSEEESKIDLLDRKEDVKKKLKKAFCEPGNVENNGVLSFIKHVLFPLKSEFVILRDEKWGGNKTYTVYLELEKDFAAEVVHPGDLKNSVEVALNKLLDPIREKFNTPALKKLASAAYPDPPKQKPTAKGPAKNSEPEEIIPSRLDIRVGKIVSVEKHPDADSLYVEKIDVGEAEPRTVVSGLVQFVPKEELQDRLVVVLCNLKPQKMRGVDSQGMLLCASIEGVSRQVEPLDPPEGSAPGERVFVKGYEKGQPDEELKPKKKVFEKLQADFRISEECIAQWKQTNFMTKLGCISCKSLKGGNIS,seq_f7987482f32a1c7d,12.5,1.0969100130080565,s^(-1),wildtype,BRENDA, +fold5_WT_idx014100,test,kcat,esmc,5,fold5_seqid_leq_40,fold5_seqid,leq_40,40,WT,14100,2.4.2.8,Plasmodium falciparum,5-phospho-alpha-d-ribose 1-diphosphate,O=C([O-])CCC(=O)[O-],MNKGENMNLEMWVQNISATFPWYAQLLRDKQADLSRLESLPLITEELLTQHYYHAENSFPGEHHSYLTSGTTSGKRKRIFYSDNDQRIYLQQRMDIIRDFCGEGHTRACADLGTGHAAATAGEIFQAMGCDVELIDFTRPIEQHIEVLNRFKPDIFFTMPMILDSLIATGKLDFQPKRIILLGDVASLNWQNKVADYFHIQPAQVLDLFGSIEIGSIAFYNHAQKRYQFDSYVRPEVVPVQSLYPGAKYGGDGGILLLTSFAREYFPAVRFVTNDLIEGFAQENVGGRTVYTYQRCLGRFAGEFKHGEKINLSDISDALANNLPYHKYDLADHEGGLVIRIAAKSIPTEVIEAIKHDLLARNPDIAQMISSGLVGDIRIQCVDAQEITGNVSKRRY,seq_eca1c04dec5145d0,3.8,0.5797835966168101,s^(-1),wildtype,BRENDA, +fold5_WT_idx014150,test,kcat,esmc,5,fold5_seqid_leq_40,fold5_seqid,leq_40,40,WT,14150,2.5.1.122,Leptosphaeria maculans,l-tryptophan,COC1=C(OC)C(=O)C(CC=C(C)C)=C(C)C1=O,MLVKFRKCGQANIFRSISNVRKIYNVAKNNLKNNKDIERKEKIIILGSGWGGFNFLLNIDFKKYDVTLISPRNYFTFTPLLPCLCSGTLSVNVCTESIRNFLRKKNGYCGNYLQLECTDVFYEDKYINCIDIENNKVKLFYDYLIIAVGAKTNTFNINGVDKYAYFVKDIDDALKIRKKFLDILEKCTLPNISNEEKKKMLHVAVVGGGPTGVEVTAEFADFINKEVKINYKDIFNFISISIIEGGNNLLPTFTQNISDFTKENFHNLNINVLTNYYVIDVDKHSFHIQSSLNKNEKKKLSYGLLIWASGLAQTTLIQKFLKTIPVQANNAILKVDEKLRVIGIPSNNIYAIGDCKKIQPKLLHEHTNEIIKILTGNKLTSEALKLKQSELTKTFPQLSISKWDYEKNKKGEMTPQQFHDYLFEIDKNYKSPTPTAQNAKQEAYYLSNVFNNFIHTNQKFNIPSFIEKWKGSLAYIGNHQVVADLPYYELKGGRFSSTFWKVVYIQLLLSWKSRFHFFIDFIKTKWYGRPFIK,seq_64d6632bec2db094,664.0,2.8221680793680175,s^(-1),wildtype,BRENDA, +fold5_WT_idx014157,test,kcat,esmc,5,fold5_seqid_leq_40,fold5_seqid,leq_40,40,WT,14157,2.5.1.135,Streptomyces hygroscopicus,validamine 7-phosphate,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,MVKDTYISSASKTPPMERTVRVTGMTCAMCVKSIETAVGSLEGVEEVRVNLATETAFIRFDEKRIDFETIKRVIEDLGYGVVDEQAAVSAEVEHLSRMKRKLYVAAFAGVLLLFLAHFISLPYEDFVQLLIALPAIFYSGSSIFKAAFSALRRRTLNMDVMYSMGVGAAFLASVLSTAGVLPREYSFYETSVLLLAFLLLGRTLEARAKSRTGEAIKKLVGLQAKTAVVIRDGKEIAVPVEEVAVGDIVIVRPGEKIPVDGVVVEGESYVDESMISGEPVPVLKSKGDEVFGATINNTGVLKIRATRVGGETLLAQIVKLVEDAMGSKPPIQRLADKVVAYFIPTVLLVAISAFIYWYFIAHAPLLFAFTTLIAVLVVACPCAFGLATPTALTVGMGKGAELGILIKNADALEVAEKVTAVIFDKTGTLTKGKPEVTDLVPLNGDERELLRLAAIAERRSEHPIAEAIVKKALEHGIELGEPEKVEVIAGEGVVADGILVGNKRLMEDFGVAVSNEVELALEKLEREAKTAVIVARNGRVEGIIAVSDTLKESAKPAVQELKRMGIKVGMITGDNWRSAEAISRELNLDLVIAEVLPHQKSEEVKKLQAKEVVAFVGDGINDAPALAQADLGIAVGSGSDVAVESGDIVLIRDDLRDVVAAIQLSRKTMSKIKQNIFWALIYNVILIPAAAGLLYPIFGVVFRPEFAGLAMAMSSVSVVANSLLLRNYVPPIRRGGDSVEKIVLELSGLSCHHCVARVKKALEEAGAKVEKVDLNEAVVAGNKEDVDKYIKAVEAAGYQAKLRS,seq_82fea28e76bd9f1a,5.9,0.7708520116421442,s^(-1),wildtype,BRENDA, +fold5_WT_idx014158,test,kcat,esmc,5,fold5_seqid_leq_40,fold5_seqid,leq_40,40,WT,14158,2.5.1.136,Aspergillus terreus,"2-methyl-1-(2,4,6-trihydroxyphenyl)propan-1-one",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MVKDTYISSASKTPPMERTVRVTGMTCAMCVKSIETAVGSLEGVEEVRVNLATETAFIRFDEKRIDFETIKRVIEDLGYGVVDEQAAVSAEVEHLSRMKRKLYVAAFAGVLLLFLAHFISLPYEDFVQLLIALPAIFYSGSSIFKAAFSALRRRTLNMDVMYSMGVGAAFLASVLSTAGVLPREYSFYETSVLLLAFLLLGRTLEARAKSRTGEAIKKLVGLQAKTAVVIRDGKEIAVPVEEVAVGDIVIVRPGEKIPVDGVVVEGESYVDESMISGEPVPVLKSKGDEVFGATINNTGVLKIRATRVGGETLLAQIVKLVEDAMGSKPPIQRLADKVVAYFIPTVLLVAISAFIYWYFIAHAPLLFAFTTLIAVLVVACPCAFGLATPTALTVGMGKGAELGILIKNADALEVAEKVTAVIFDKTGTLTKGKPEVTDLVPLNGDERELLRLAAIAERRSEHPIAEAIVKKALEHGIELGEPEKVEVIAGEGVVADGILVGNKRLMEDFGVAVSNEVELALEKLEREAKTAVIVARNGRVEGIIAVSDTLKESAKPAVQELKRMGIKVGMITGDNWRSAEAISRELNLDLVIAEVLPHQKSEEVKKLQAKEVVAFVGDGINDAPALAQADLGIAVGSGSDVAVESGDIVLIRDDLRDVVAAIQLSRKTMSKIKQNIFWALIYNVILIPAAAGLLYPIFGVVFRPEFAGLAMAMSSVSVVANSLLLRNYVPPIRRGGDSVEKIVLELSGLSCHHCVARVKKALEEAGAKVEKVDLNEAVVAGNKEDVDKYIKAVEAAGYQAKLRS,seq_82fea28e76bd9f1a,0.26,-0.585026652029182,s^(-1),wildtype,BRENDA, diff --git a/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold5_seqid_leq_60/catpred_input.csv b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold5_seqid_leq_60/catpred_input.csv new file mode 100644 index 00000000..a0aa1e7b --- /dev/null +++ b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold5_seqid_leq_60/catpred_input.csv @@ -0,0 +1,193 @@ +pair_id,split,SMILES,sequence,pdbpath,substrate_name +fold5_WT_idx000442,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MPNKITKEALTFDDVSLIPRKSSVLPSEVSLKTQLTKNISLNIPFLSSAMDTVTESQMAIAIAKEGGIGIIHKNMSIEAQRKEIEKVKTYKFQKTINTNGDTNEQKPEIFTAKQHLEKSDAYKNAEHKEDFPNACKDLNNKLRVGAAVSIDIDTIERVEELVKAHVDILVIDSAHGHSTRIIELIKKIKTKYPNLDLIAGNIVTKEAALDLISVGADCLKVGIGPGSICTTRIVAGVGVPQITAICDVYEACNNTNICIIADGGIRFSGDVVKAIAAGADSVMIGNLFAGTKESPSEEIIYNGKKFKSYVGMGSISAMKRGSKSRYFQLENNEPKKLVPEGIEGMVPYSGKLKDILTQLKGGLMSGMGYLGAATISDLKINSKFVKISHSSLKESHPHDVFSIT,seq_d7bc794e5ba5658a,benzyl alcohol +fold5_WT_idx000549,test,O=C([O-])C(=O)[C@@H](O)[C@H](O)[C@H](O)CO,MKPSVILYKALPDDLLQRLQEHFTVHQVANLSPQTVEQNAAIFAEAEGLLGSNENVNAALLEKMPKLRATSTISVGYDNFDVDALTARKILLMHTPTVLTETVADTLMALVLSTARRVVEVAERVKAGEWTASIGPDWYGTDVHHKTLGIVGMGRIGMALAQRAHFGFNMPILYNARRHHKEAEERFNARYCDLDTLLQESDFVCLILPLTDETHHLFGAEQFAKMKSSAIFINAGRGPVVDENALIAALQKGEIHAAGLDVFEQEPLSVDSPLLSMANVVAVPHIGSATHETRYGMAACAVDNLIDALQGKVEKNCVNPHVAD,seq_faf1d72315934efb,nadp+ +fold5_MD_idx000641,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSVGKPLPHDSARAHVTGQARYLDDLPCPANTLHLAFGLSTEASAAITGLDLEPVRESPGVIAVFTAADLPHDNDASPAPSPEPVLATGEVHFVGQPIFLVAATSHRAARIAARKARITYAPRPAILTLDQALAADSRFEGGPVIWARGDVETALAGAAHLAEGCFEIGGQEHFYLEGQAALALPAEGGVVIHCSSQHPSEIQHKVAHALGLAFHDVRVEMRRMGGGFGGKASQGNHLAIACAVAARATGRPCKMRYDRDDDMVITGKRHDFRIRYRIGADASGKLLGADFVHLARCGWSADLSLPVCDRAMLHADGSYFVPALRIESHRLRTNTQSNTAFRGFGGPQGALGMERAIEHLARGMGRDPAELRALNFYDPPERGGLSAPPSPPEPIATKKTQTTHYGQEVADCVLGELVTRLQKSANFTTRRAEIAAWNSTNRTLARGIALSPVKFGISFTLTHLNQAGALVQIYTDGSVALNHGGTEMGQGLHAKMVQVAAAVLGIDPVQVRITATDTSKVPNTSATAASSGADMNGMAVKDACETLRGRLAGFVAAREGCAARDVIFDAGQVQASGKSWRFAEIVAAAYMARISLSATGFYATPKLSWDRLRGQGRPFLYFAYGAAITEVVIDRLTGENRILRTDILHDAGASLNPALDIGQIEGAYVQGAGWLTTEELVWDHCGRLMTHAPSTYKIPAFSDRPRIFNVALWDQPNREETIFRSKAVGEPPFLLGISAFLALHDACAACGPHWPDLQAPATPEAVLAAVRGAEGRA,seq_3e0cb9d363dd6077,d-threose +fold5_WT_idx000739,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MAPKSSTRVPLSVKGPIDCPYEGKEMLNLPQFNRGTAFTAEERDLFNLVGNLPAALQTLQNQVDRAYDQYSSISTALGKNTFLMSLKVQNEVLYFKLLQDHLKEMFSIIYTPTESEAIEHYSRLFRRPEGCFLNINHPEYIERSLAAWGTEEDIDYIIVSDGEEILGIGDQGVGAIGISSAKAVLMTLCAGVHPSRCIPVALDVGTDNEQLLEDELYLGNRHNRVRGGRYDKFVDDFVQCVKKLYPRAVLHFEDFGLPNARRLLDTYRPRLACFNDDVQGTGAVTLAALSSAVRVAGIDFRDLRTVIFGAGTAGTGIADQLRDFLNTQGISKQQVIDHIWLVDKPGLLLKSMHDKLTSAQRPYAASDDRWKEIDTKSLSEIVKKVKPHVLIGCSTKPKAFNEAVLREMAKHVERPIVFPLSNPTRLHEATPAEIFKYTDGKALVATGSPFDPVDGKEIAENNNCFVYPGIGMGSILSRADRVTETMIAAVVKELASLAPSEKDPTGALLPDVADIRDISAKIATAVVLQALEEGTARVEEIEGIKVPRDRDHCLEWVKEQMWQPEYRPLRKV,seq_0b5a4625d97106ec,nad+ +fold5_MD_idx000909,test,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MATIFSGGSVSPFLFHTNKGTSFTPKAPILHLKRSFSAKSVASVGTEPSLSPAVQTFWKWLQEEGVITAKTPVKASVVTEGLGLVALKDISRNDVILQVPKRLWINPDAVAASEIGRVCSELKPWLSVILFLIRERSREDSVWKHYFGILPQETDSTIYWSEEELQELQGSQLLKTTVSVKEYVKNECLKLEQEIILPNKRLFPDPVTLDDFFWAFGILRSRAFSRLRNENLVVVPMADLINHSAGVTTEDHAYEVKGAAGLFSWDYLFSLKSPLSVKAGQQVYIQYDLNKSNAELALDYGFIEPNENRHAYTLTLEISESDPFFDDKLDVAESNGFAQTAYFDIFYNRTLPPGLLPYLRLVALGGTDAFLLESLFRDTIWGHLELSVSRDNEELLCKAVREACKSALAGYHTTIEQDRELKEGNLDSRLAIAVGIREGEKMVLQQIDGIFEQKELELDQLEYYQERRLKDLGLCGENGDILGDLGKFF,seq_ecfd8d80f011f6af,nadph +fold5_WT_idx001001,test,CCCCO,MKKPLRTSLLMLCLATPLAALAAGVDEAAIRATEQAGGEWLSHGRTYAEQRFSPLKQIDASNVRSLGLAWYMDLDNTRGLEATPLFHDGVIYTSMSWSRVIAVDAASGKELWRYDPEVAKVKARTSCCDAVNRGVALWGDKVYVGTLDGRLIALDAKTGKAIWSQQTTDPAKPYSITGAPRVVKGKVIIGNGGAEYGVRGFVSAYDADTGKLAWRFYTVPGDPALPYEHPELREAAKTWQGDQYWKLGGGGTVWDSMAYDPELDLLYVGTGNGSPWNREVRSPGGGDNLYLSSILAIRPDTGKLAWHYQVTPGDSWDFTATQQITLAELNIDGKPRKVLMQAPKNGFFYVLDRTNGKLISAEKFGKVTWAEKVDLATGRPVEAPGVRYEKEPIVMWPSPFGAHNWHSMSFNPGTGLVYIPYQEVPGVYRNEGKDFVTRKAFNTAAGFADATDVPAAVVSGALLAWDPVKQKAAWKVPYPTHWNGGTLSTAGNLVFQGTAAGQMHAYSADKGEALWQFEAQSGIVAAPMTFELAGRQYVAIMAGWGGVATLTGGESMNLPGMKNRSRLLVFALDGKAQLPPPAPAPAKVERVPQPVTAAPEQVQAGKQLYGQFCSVCHGMGTISGGLIPDLRQSSDATREHFQQIVLQGALKPLGMPSFDDSLKPEEVEQIKLYVMSREYEDYMARHKAAP,seq_14e1d378e4acf30b,menadione +fold5_WT_idx001070,test,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,GPSTDLVIGNKGFDGGIDSAILR,seq_83de11889cdd5a0d,nadph +fold5_WT_idx001177,test,OO,MADSRDPASDQMQHWKEQRAAQKADVLTTGAGNPVGDKLNVITVGPRGPLLVQDVVFTDEMAHFDRERIPERVVHAKGAGAFGYFEVTHDITKYSKAKVFEHIGKKTPIAVRFSTVAGESGSADTVRDPRGFAVKFYTEDGNWDLVGNNTPIFFIRDPILFPSFIHSQKRNPQTHLKDPDMVWDFWSLRPESLHQVSFLFSDRGIPDGHRHMNGYGSHTFKLVNANGEAVYCKFHYKTDQGIKNLSVEDAARLSQEDPDYGIRDLFNAIATGKYPSWTFYIQVMTFNQAETFPFNPFDLTKVWPHKDYPLIPVGKLVLNRNPVNYFAEVEQIAFDPSNMPPGIEASPDKMLQGRLFAYPDTHRHRLGPNYLHIPVNCPYRARVANYQRDGPMCMQDNQGGAPNYYPNSFGAPEQQPSALEHSIQYSGEVRRFNTANDDNVTQVRAFYVNVLNEEQRKRLCENIAGHLKDAQIFIQKKAVKNFTEVHPDYGSHIQALLDKYNAEKPKNAIHTFVQSGSHLAAREKANL,seq_21674f408b82abdb,butanal +fold5_WT_idx001219,test,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MSEFKGCPMGHGAAPQNGDGGDSGDTGNGWHGAQMDFARDMSYGDYLGLDQILSAQHPLSPDHNEMLFIVQHQTTELWMKLMLHELRAARDGVKSDQLQPAFKMLARVSRIMDQLVQAWNVLATMTPPEYSAMRPYLGASSGFQSYQYREIEFILGNKNAAMLRPHAHRPEHLELVETALHTPSMYDEAIRLMARRGFQIDPEVVERDWTQPTQYNASVEAAWLEVYRNPSAHWELYELGEKFVDLEDAFRQWRFRHVTTVERVIGFKRGTGGTEGVSYLRRMLDVVLFPELWKLRTDL,seq_2429e61195e9b14b,nad+ +fold5_MD_idx001257,test,CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O,MSWIKEGELSLWERFCANIIKAGPMPKHIAFIMDGNRRYAKECQVERQEGHSQGFNKLAETLRWCLNLGILEVTVYAFSIENFKRSKSEVDGLMDLARQKFSRLMEEKEKLQKHGVCIRVLGDLHLLPLDLQELIAQAVQATKNYNKCFLNVCFAYTSRHEISNAVREMAWGVEQGLLDPSDISESLLDKCLYTNRSPHPDILIRTSGEVRLSDFLLWQTSHSCLVFQPVLWPEYTFWNLFEAILQFQMNHSVLQKARDMYAEERKRQQLERDQATVTEQLLREGLQASGDAQLRRTRLHKLSARREERVQGFLQALELKRADWLARLGTASA,seq_b557cfd328ca3cc9,estrone +fold5_WT_idx001263,test,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MLPPVPALADYGISPDHGFLPPEPPLDVLPDPFYARWEWMVSNLQSLLLSRRIRDVVDQMPILSTSYLQSEGEWRRAYVVLGFILHGYVWGGSKPSERIPPQITIPLLEVCKHLELPPVATYAGVCLWNYRSIFPEEAADDVSNLSCLNTFTGSLDEQWFYLISVAIEARGAPSLSLALQAIAAARAGNSLVVTESLQKLAEVIDEVGALLERMYENCDPYVFYHRIRPYLAGSKNMADAGLPHGLLYDDGSTKPEYRQYGGGSNAQSSLIQFWDIALGVEHRPTGETRSETDKDDKEGVTGAPRHGFIHEMRSYMPGPHRRFLEHVSTVANIREYVEARRSDKALCIAYDACLSMLRTLRDKHIQMVSRYIIIPSRDAKGRAPRSSSPRRHAATTNLANTRNSDGKNKKLRGTGGTALIPFLKQARDETGEPAIDAWARRLLSNAPTEASFAALSKVGEHPDGHLQVVGLSGTWAADDSEGGICHW,seq_0a1a2326836f1d2d,4-nitroacetophenone +fold5_WT_idx001314,test,O=O,MTLSEDTLRAVEATAGLIAAQGIEFTRAFYERMLTKNEELKNIFNLAHQRTLRQPKALLDSLVAYALNIRRINELYELKGKGLPVPPEHWAELQGFFSAAERVANKHTSFGIQPAQYQIVGAHLLATIEDRITKDKDILAEWAKAYQFLADLFIKREEEIYAATEGCKGGWRQTRTFRVEEKTRVNEIICKFRLVPAEEGAGVVEHRPGQYLAIFVRSPEHFQHQQIRQYSIISAPNSAYYEIAVHRDEKGTVSRYLHDYVSTGDLLEVAPPYGDFFLRYLEADEQAPADTQASQEFQMLQSGAINFAAEKTMPIVLISGGIGQTPLLSMLRFLAQKEGKETARPIFWIHAAHNSRVRAFKEEVDAIRETALPSLRVVTFLSEVRATDREGEDYDFAGRINLDRISELTKLEADNANPHYFFVGPTGFMTAVEEQLKTKSVPNSRIHFEMFGPFKASH,seq_22e72b2633f3c68d,nadph +fold5_WT_idx001384,test,CCOc1ccc2ccc(=O)oc2c1,MGDSHVDTSSTVSEAVAEEVSLFSMTDMILFSLIVGLLTYWFLFRKKKEEVPEFTKIQTLTSSVRESSFVEKMKKTGRNIIVFYGSQTGTAEEFANRLSKDAHRYGMRGMSADPEEYDLADLSSLPEIDNALVVFCMATYGEGDPTDNAQDFYDWLQETDVDLSGVKFAVFGLGNKTYEHFNAMGKYVDKRLEQLGAQRIFELGLGDDDGNLEEDFITWREQFWPAVCEHFGVEATGEESSIRQYELVVHTDIDAAKVYMGEMGRLKSYENQKPPFDAKNPFLAAVTTNRKLNQGTERHLMHLELDISDSKIRYESGDHVAVYPANDSALVNQLGKILGADLDVVMSLNNLDEESNKKHPFPCPTSYRTALTYYLDITNPPRTNVLYELAQYASEPSEQELLRKMASSSGEGKELYLSWVVEARRHILAILQDCPSLRPPIDHLCELLPRLQARYYSIASSSKVHPNSVHICAVVVEYETKAGRINKGVATNWLRAKEPAGENGGRALVPMFVRKSQFRLPFKATTPVIMVGPGTGVAPFIGFIQERAWLRQQGKEVGETLLYYGCRRSDEDYLYREELAQFHRDGALTQLNVAFSREQSHKVYVQHLLKQDREHLWKLIEGGAHIYVCGDARNMARDVQNTFYDIVAELGAMEHAQAVDYIKKLMTKGRYSLDVWS,seq_4e097485fc20c28d,methylglyoxal +fold5_WT_idx001406,test,N=C(N)NCCC[C@H](N)C(=O)O,MEEKEILWNEAKAFIAACYQELGKEEEVKDRLADIKSEIDLTGSYVHTKEELEHGAKMAWRNSNRCIGRLFWNSLNVIDRRDVRTKEEVRDALFHHIETATNNGKIRPTITIFPPEEKGEKQVEIWNHQLIRYAGYESDGERIGDPASCSLTAACEELGWRGERTDFDLLPLIFRMKGDEQPVWYELPRSLVIEVPITHPDIEAFSDLELKWYGVPIISDMKLEVGGIHYNAAPFNGWYMGTEIGARNLADEKRYDKLKKVASVIGIAADYNTDLWKDQALVELNKAVLHSYKKQGVSIVDHHTAASQFKRFEEQEEEAGRKLTGDWTWLIPPISPAATHIFHRSYDNSIVKPNYFYQDKPYE,seq_5f261369c533f3f8,indole-3-acetaldehyde +fold5_WT_idx001475,test,[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+3],MKIRFVFILSVLISGVCCISKNVSRRVANRMTAHSRFLFVHDKYKRNKNFKLKNNKEENNFINLYTVKNPLKCKIVDKINLVRPNSPNEVYHLEINHNGLFKYLEGHTCGIIPYYNELDNNPNNQINKDHNIINTTNHTNHNNIALSHIKKQRCARLYSISSSNNMENLSVAIKIHKYEQTENAPNITNYGYCSGFIKNLKINDDIYLTGAHGYFNLPNDAIQKNTNFIFIATGTGISPYISFLKKLFAYDKNNLYNRNSNYTGYITIYYGVYNEDSILYLNELEYFQKMYPNNINIHYVFSYKQNSDATSFYVQDEIYKRKTEFLNLFNNYKCELYICGHKSIRYKVMDILKSHDQFDEKKKKRVHVEVY,seq_4cecaa903ab4afcd,p-nitrobenzaldehyde +fold5_WT_idx001571,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MTKLHFDTAEPVKITLPNGLTYEQPTGLFINNKFMKAQDGKTYPVEDPSTENTVCEVSSATTEDVEYAIECADRAFHDTEWATQDPRERGRLLSKLADELESQIDLVSSIEALDNGKTLALARGDVTIAINCLRDAAAYADKVNGRTINTGDGYMNFTTLEPIGVCGQIIPWNFPIMMLAWKIAPALAMGNVCILKPAAVTPLNALYFASLCKKVGIPAGVVNIVPGPGRTVGAALTNDPRIRKLAFTGSTEVGKSVAVDSSESNLKKITLELGGKSAHLVFDDANIKKTLPNLVNGIFKNAGQICSSGSRIYVQEGIYDELLAAFKAYLETEIKVGNPFDKANFQGAITNRQQFDTIMNYIDIGKKEGAKILTGGEKVGDKGYFIRPTVFYDVNEDMRIVKEEIFGPVVTVAKFKTLEEGVEMANSSEFGLGSGIETESLSTGLKVAKMLKAGTVWINTYNDFDSRVPFGGVKQSGYGREMGEEVYHAYTEVKAVRIKL,seq_3a3cc1b7476b91c7,1-deoxy-d-xylulose 5-phosphate +fold5_WT_idx001645,test,N[C@@H](CC1(C(=O)O)C=CC(O)C=C1)C(=O)[O-],MLLHFSPAKPLISPPNLRRNSPTFLISPPRSLRIRAIDAAQIFDYETQLKSEYRKSSALKIAVLGFGNFGQFLSKTLIRHGHDLITHSRSDYSDAANSIGARFFDNPHDLCEQHPDVVLLCTSILSTESVLRSFPFQRLRRSTLFVDVLSVKEFPKALFIKYLPKEFDILCTHPMFGPESGKHSWSGLPFVYDKVRIGDAASRQERCEKFLRIFENEGCKMVEMSCEKHDYYAAGSQFVTHTMGRVLEKYGVESSPINTKGYETLLDLVENTSSDSFELFYGLFMYNPNALEQLERLDMAFESVKKELFGRLHQQYRKQMFGGEVQSPKKTEQKLLNDGGVVPMNDISSSSSSSSSSS,seq_30c67122aa6d5b38,nadh +fold5_WT_idx001646,test,O=C(O)C(=O)CC1(C(=O)O)C=CC(O)C=C1,MLLHFSPAKPLISPPNLRRNSPTFLISPPRSLRIRAIDAAQIFDYETQLKSEYRKSSALKIAVLGFGNFGQFLSKTLIRHGHDLITHSRSDYSDAANSIGARFFDNPHDLCEQHPDVVLLCTSILSTESVLRSFPFQRLRRSTLFVDVLSVKEFPKALFIKYLPKEFDILCTHPMFGPESGKHSWSGLPFVYDKVRIGDAASRQERCEKFLRIFENEGCKMVEMSCEKHDYYAAGSQFVTHTMGRVLEKYGVESSPINTKGYETLLDLVENTSSDSFELFYGLFMYNPNALEQLERLDMAFESVKKELFGRLHQQYRKQMFGGEVQSPKKTEQKLLNDGGVVPMNDISSSSSSSSSSS,seq_30c67122aa6d5b38,3-hydroxypyruvate +fold5_MD_idx001665,test,N[C@@H](CS)C(=O)O,QKVLGRIQAQVLRSRATNALANVVRHEATSSRTAAKPAATSKEFRERQVRFNIKNEQTEGRPLYLDAQATTPMDPRVLDAMLPYLTNFYGNPHSRTHAYGWETESAVEKAREQVATLIGADPKEIIFTSGATESNNIAVKGVARFYGTKKRHVITTQTEHKCVLDSCRALENEGFKVTYLPVLANGLIDLQQLEETITSETSLVSIMTVNNEIGVRQPVDEIGKLCRSRRVFFHTDAAQAVGKVPLDVNAMNIDLMSISGHKIYGPKGVGALYVRRRPRVRLEPIQSGGGQERGLRSGTVPAPLAVGLGAAAELSLREMDYDKKWVDFLSNRLLDRISSALPHVIRNGDAKATYNGCLNLSFAYVEGESLLMALKDVALSSGSACTSASLEPSYVLRAIGTDEDLAHSSIRFGIGRFTTVEEVDYTADKCIKHVERLREMSPLWEMVQEGIDLKTIQWSQH,seq_13d9f17691ef0899,pyruvate +fold5_MD_idx001667,test,N[C@@H](CS)C(=O)O,STRRQAITLYRNLLRESEKLPSYNFRMYAARKIRDTFRANRSTRDFAEIDRQMAEGQQNLELIRRQVIIGHLYSADKLVIENKKTLKPSDD,seq_4349b9b514fdcf47,pyruvate +fold5_WT_idx001813,test,CSCC[C@H](N)C(=O)O,ADDKNPLEECFREDDYEEFLEIAKNGLKKTSNPKHIVYPVKPSEQLYEESLRDQLPTSMHRYPSMIQKIFFAGEYTANAHGWIDSTIK,seq_bdc119f4a4d86112,nad+ +fold5_WT_idx001975,test,O=N[O-],MAEQMQISRRTILAGAALAGALAPVLATTSAWGQGAVRKATAAEIAALPRQKVELVDPPFVHAHSQVAEGGPKVVEFTMVIEEKKIVIDDAGTEVHAMAFNGTVPGPLMVVHQDDYLELTLINPETNTLMHNIDFHAATGALGGGGLTEINPGEKTILRFKATKPGVFVYHCAPPGMVPWHVVSGMNGAIMVLPREGLHDGKGKALTYDKIYYVGEQDFYVPRDENGKYKKYEAPGDAYEDTVKVMRTLTPTHVVFNGAVGALTGDKAMTAAVGEKVLIVHSQANRDTRPHLIGGHGDYVWATGKFNTPPDVDQETWFIPGGAAGAAFYTFQQPGIYAYVNHNLIEAFELGAAAHFKVTGEWNDDLMTSVLAPSGT,seq_d09f5e08a200bbbb,l-malate +fold5_WT_idx001982,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MSRKIVVVGGVAGGASVAARLRRLSEEDEIIMVERGEYISFANCGLPYYIGGVITERQKLLVQTVERMSKRFNLDIRVLSEVVKINKEEKTITIKNVTTNETYNEAYDVLILSPGAKPIVPSIPGIEEAKALFTLRNVPDTDRIKAYIDEKKPRHATVIGGGFIGVEMVENLRERGIEVTLVEMANQVMPPIDYEMAAYVHEHMKNHDVELVFEDGVDALEENGAVVRLKSGSVIQTDMLILAIGVQPESSLAKGAGLALGVRGTIKVNEKFQTSDPHIYAIGDAIEVKDFVTETETMIPLAWPANRQGRMLADIIHGHTDSLYKGTLGTSVAKVFDLTVATTGLNEKILKRLNIPYEVVHVQANSHAGYYPNATPVLIKLIFNKDSGKIYGAQTLGRDGVDKRMDVIATAIKANLTVLDLPDLELSYAPPYSSAKDPVNMVGYAASNIVDGFVDTVQWHEIDRIVENGGYLIDVREPNELKQGMIKGSINIPLDELRDRLEEVPVDKDIYITCQLGMRGYVAARMLMEKGYKVKNVDGGFKLYGTVLPERIVY,seq_d988e52c81ae4b65,l-malate +fold5_WT_idx002008,test,CN(C)c1ccc(N=Nc2ccc(S(=O)(=O)N[C@@H](CC[S@@](C)=O)C(=O)O)cc2)cc1,MASSTRLTIIQSSFVSARTRLNYVSKTNHSGFACRSLSKPRNLSLSVYSMGSSSSSPKPDNVQEAEKNEFASLSENEWKKRLTPEQYYITRQKGTERAFTGEYWNSKTPGVYNCVCCDTPLFDSSTKFDSGTGWPSYYQPIGNNVKTKLDLSIIFMPRQEVVCAVCNAHLGHVFDDGPRPTGKRYCLNSAALKLNALEKTRD,seq_ec6ea05ff8973119,l-malate +fold5_WT_idx002015,test,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MSGGSARSLGKGSAPPGPVPEGLIRVYSMRFCPFAQRTLLVLNAKGIRHQVININLKNKPEWFFQKNPSGLVPVLENSQGQLIYESAITCEYLDEAYPGKKLLPDDPYEKACQKMVFELSSKVPPLLIRFIRRENEADCSGLKEELRKEFSKLEEVLTKKKTTYFGGSSLSMIDYLIWPWFERLEALELNECIDHTPKLKLWMAAMMKDPAVSALHIEPRDLRAFNDLYLQNSPEACDYGL,seq_0cba3cfcee528e2e,l-malate +fold5_MD_idx002100,test,C[C@](O)(C(=O)[O-])[C@H](CC(=O)[O-])C(=O)[O-],MSLHSPGQAFRAALAKENPLQIVGAINANHALLAQRAGYQAIYLSGGGVAAGSLGLPDLGISTLDDVLTDIRRITDVCPLPLLVDADIGFGSSAFNVARTVKSIAKAGAAALHIEDQVGAARCGHRPNKAIVSKEEMVDRIRAAVDARTDPNFVIMARTDALAVEGLEAALDRAQAYVDAGADMLFPEAITELSMYRRFADVAQVPILANITEFGATPLFTTDELRSAHVAMALYPLSAFRAMNRAAEKVYTVLRQEGTQKNVIDIMQTRNELYESINYYQFEEKLDALYRNKKS,seq_34eba577bb37a3d6,isocitrate +fold5_WT_idx002182,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSESTPEVSSSYPPPAHFAEHANARAELYREAEEDRLAFWAKQANRLSWTTPFTEVLDWSGAPFAKWFVGGELNVAYNCVDRHVEAGHGDRVAIHWEGEPVGDRRTLTYSDLLAEVSKAANALTDLGLVAGDRVAIYLPLIPEAVIAMLACARLGIMHSVVFGGFTAAALQARIVDAQAKLLITADGQFRRGKPSPLKAAADEALAAIPDCSVEHVLVVRRTGIEMAWSEGRDLWWHHVVGSASPAHTPEPFDSEHPLFLLYTSGTTGKPKGIMHTSGGYLTQCCYTMRTIFDVKPDSDVFWCTADIGWVTGHTYGVYGPLCNGVTEVLYEGTPDTPDRHRHFQIIEKYGVTIYYTAPTLIRMFMKWGREIPDSHDLSSLRLLGSVGEPINPEAWRWYRDVIGGGRTPLVDTWWQTETGSAMISPLPGIAAAKPGSAMTPLPGISAKIVDDHGDPLPPHTEGAQHVTGYLVLDQPWPSMLRGIWGDPARYWHSYWSKFSDKGYYFAGDGARIDPDGAIWVLGRIDDVMNVSGHRISTAEVESALVAHSGVAEAAVVGVTDETTTQAICAFVVLRANYAPHDRTAEELRTEVARVISPIARPRDVHVVPELPKTRSGKIMRRLLRDVAENRELGDTSTLLDPTVFDAIRAAK,seq_40e04da852a33d90,2-oxoglutarate +fold5_WT_idx002242,test,O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO,MSQPIFNDKQFQEALSRQWQRYGLNSAAEMTPRQWWLAVSEALAEMLRAQPFAKPVANQRHVNYISMEFLIGRLTGNNLLNLGWYQDVQDSLKAYDINLTDLLEEEIDPALGNGGLGRLAACFLDSMATVGQSATGYGLNYQYGLFRQSFVDGKQVEAPDDWHRSNYPWFRHNEALDVQVGIGGKVTKDGRWEPEFTITGQAWDLPVVGYRNGVAQPLRLWQATHAHPFDLTKFNDGDFLRAEQQGINAEKLTKVLYPNDNHTAGKKLRLMQQYFQCACSVADILRRHHLAGRKLHELADYEVIQLNDTHPTIAIPELLRVLIDEHQMSWDDAWAITSKTFAYTNHTLMPEALERWDVKLVKGLLPRHMQIINEINTRFKTLVEKTWPGDEKVWAKLAVVHDKQVHMANLCVVGGFAVNGVAALHSDLVVKDLFPEYHQLWPNKFHNVTNGITPRRWIKQCNPALAALLDKSLQKEWANDLDQLINLEKFADDAKFRQQYREIKQANKVRLAEFVKVRTGIEINPQAIFDIQIKRLHEYKRQHLNLLHILALYKEIRENPQADRVPRVFLFGAKAAPGYYLAKNIIFAINKVADVINNDPLVGDKLKVVFLPDYCVSAAEKLIPAADISEQISTAGKEASGTGNMKLALNGALTVGTLDGANVEIAEKVGEENIFIFGHTVEQVKAILAKGYDPVKWRKKDKVLDAVLKELESGKYSDGDKHAFDQMLHSIGKQGGDPYLVMADFAAYVEAQKQVDVLYRDQEAWTRAAILNTARCGMFSSDRSIRDYQARIWQAKR,seq_497fd48c2454fffd,isocitrate +fold5_WT_idx002343,test,C[S+](CCCN)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MEPGPDGPAASGPAAIREGWFRETCSLWPGQALSLQVEQLLHHRRSRYQDILVFRSKTYGNVLVLDGVIQCTERDEFSYQEMIANLPLCSHPNPRKVLIIGGGDGGVLREVVKHPSVESVVQCEIDEDVIQVSKKFLPGMAIGYSSSKLTLHVGDGFEFMKQNQDAFDVIITDSSDPMGPAESLFKESYYQLMKTALKEDGVLCCQGECQWLHLDLIKEMRQFCQSLFPVVAYAYCTIPTYPSGQIGFMLCSKNPSTNFQEPVQPLTQQQVAQMQLKYYNSDVHRAAFVLPEFARKALNDVS,seq_54d8d1dcdd92c11c,testosterone +fold5_WT_idx002516,test,CC(=O)C(=O)[O-],MHVATSVIEDQPLRATPAEGETLYEFSQSPLLERQSRQESNARSYPRRIPLALKKARGLLVEDVEGRTFIDCLAGAGTLALGHNHPVVIEAIRQVLADELPLHTLDLTTPVKDQFVQDLFGLLPPALAAEAKIQFCGPTGTDAVEAALKLVRTATGRSTILSFQGGYHGMSQGALGLMGNLGPKKPLGAVLSTGVQFLPYPYDYRCPFGLGGEAGVKANLHYLENLLNDPEGGVQLPAAVIVEVVQGEGGVVPADLDWLRGLRRITEQAGVALIVDEIQSGFARTGRMFAFEHAGIVPDVVVLSKAIGGSLPLAVVVYREWLDKWQPGAHAGTFRGNQMAMAAGSAVMRYLKEHDLAAHAAAMGERLAEHLRILQRDYPQLGDIRGRGLMLGVEIVDPQGEADALGHPPTDGALASRVQRECLRRGLILELGGRHGSVVRFLPPLIIGAEQIDEVARRFARALGAALAG,seq_db5c443c7ce4bbec,glycolate +fold5_WT_idx002551,test,N[C@H](COP(=O)(O)O)Cc1cnc[nH]1,MNPLDLIAKRAYPYETEKRDKTYLALNENPFPFPEDLVDEVFRRLNSDALRIYYDSPDEELIEKILSYLDTDFLSKNNVSVGNGADEIIYVMMLMFDRSVFFPPTYSCYRIFAKAVGAKFLEVPLTKDLRIPEVNVGEGDVVFIPNPNNPTGHVFEREEIERILKTGAFVALDEAYYEFHGESYVDFLKKYENLAVIRTFSKAFSLAAQRVGYVVASEKFIDAYNRVRLPFNVSYVSQMFAKVALDHREIFEERTKFIVEERERMKSALREMGYRITDSRGNFVFVFMEKEEKERLLEHLRTKNVAVRSFREGVRITIGKREENDMILRELEVFK,seq_246b52bd51f9eb35,2-deoxy-d-glucose +fold5_WT_idx002575,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MQSQDSCYGVAFRSIITNDEALFKKTIHFYHTLGFATVKDFNKFKHGENSLLSSGTSQDSLREVWLESFKLSEVDASGFRIPQQEATNKAQSQGALLKIRLVMSAPIDETFDTNETATITYFSTDLNKIVEKFPKQAEKLSDTLVFLKDPMGNNITFSGLANATDSAPTSKDAFLEATSEDEIISRASSDASDLLRQTLGSSQKKKKIAVMTSGGDSPGMNAAVRAVVRTGIHFGCDVFAVYEGYEGLLRGGKYLKKMAWEDVRGWLSEGGTLIGTARSMEFRKREGRRQAAGNLISQGIDALVVCGGDGSLTGADLFRHEWPSLVDELVAEGRFTKEEVAPYKNLSIVGLVGSIDNDMSGTDSTIGAYSALERICEMVDYIDATAKSHSRAFVVEVMGRHCGWLALMAGIATGADYIFIPERAVPHGKWQDELKEVCQRHRSKGRRNNTIIVAEGALDDQLNPVTANDVKDALIELGLDTKVTILGHVQRGGTAVAHDRWLATLQGVDAVKAVLEFTPETPSPLIGILENKIIRMPLVESVKLTKSVATAIENKDFDKAISLRDTEFIELYENFLSTTVKDDGSELLPVSDRLNIGIVHVGAPSAALNAATRAATLYCLSHGHKPYAIMNGFSGLIQTGEVKELSWIDVENWHNLGGSEIGTNRSVASEDLGTIAYYFQKNKLDGLIILGGFEGFRSLKQLRDGRTQHPIFNIPMCLIPATVSNNVPGTEYSLGVDTCLNALVNYTDDIKQSASATRRRVFVCEVQGGHSGYIASFTGLITGAVSVYTPEKKIDLASIREDITLLKENFRHDKGENRNGKLLVRNEQASSVYSTQLLADIISEASKGKFGVRTAIPGHVQQGGVPSSKDRVTASRFAVKCIKFIEQWNKKNEASPNTDAKVLRFKFDTHGEKVPTVEHEDDSAAVICVNGSHVSFKPIANLWENETNVELRKGFEVHWAEYNKIGDILSGRLKLRAEVAALAAENK,seq_9aaa9713c0af729d,d-galactose +fold5_WT_idx002601,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKIVIAPDSYKESLSASEVAQAIEKGFREIFPDAQYVSVPVADGGEGTVEAMIAATQGAERHAWVTGPLGEKVNASWGISGDGKTAFIEMAAASGLELVPAEKRDPLVTTSRGTGELILQALESGATNIIIGIGGSATNDGGAGMVQALGAKLCDANGNEIGFGGGSLNTLNDIDISGLDPRLKDCVIRVACDVTNPLVGDNGASRIFGPQKGASEAMIVELDNNLSHYAEVIKKALHVDVKDVPGAGAAGGMGAALMAFLGAELKSGIEIVTTALNLEEHIHDCTLVITGEGRIDSQSIHGKVPIGVANVAKKYHKPVIGIAGSLTDDVGVVHQHGIDAVFSVLTSIGTLDEAFRGAYDNICRASRNIAATLAIGMRNAG,seq_a8bf8dfde75f6eb6,d-galactose +fold5_WT_idx002636,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKFAVSSKGDQVSDTLKSKIQAYLLDFDMELDENEPEIVISVGGDGTLLYAFHRYSDRLDKTAFVGVHTGHLGFYADWVPHEIEKLVLAIAKTPYHTVEYPLLEVIVTYHENEREERYLALNECTIKSIEGSLVADVEIKGQLFETFRGDGLCLSTPSGSTAYNKALGGAIIHPSIRAIQLAEMASINNRVFRTVGSPLLLPSHHDCMIKPRNEVDFQVTIDHLTLLHKDVKSIRCQVASEKVRFARFRPFPFWKRVQDSFIGKGE,seq_34a701dcd37c57b7,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold5_WT_idx002638,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MNNHFKCIGIVGHPRHPTALTTHEMLYRWLCTKGYEVIVEQQIAHELQLKNVKTGTLAEIGQLADLAVVVGGDGNMLGAARTLARYDIKVIGINRGNLGFLTDLDPDNAQQQLADVLEGHYISEKRFLLEAQVCQQDCQKRISTAINEVVLHPGKVAHMIEFEVYIDEIFAFSQRSDGLIISTPTGSTAYSLSAGGPILTPSLDAITLVPMFPHTLSARPLVINSSSTIRLRFSHRRNDLEISCDSQIALPIQEGEDVLIRRCDYHLNLIHPKDYSYFNTLSTKLGWSKKLF,seq_3939a1dd105a0c8a,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold5_WT_idx002711,test,Cc1[nH]c(=N)[nH]c(=N)c1OCCCOc1cc(Cl)c(Cl)cc1Cl,MQSTANYLWHTDDLLGQGATASVYKARNKKSGELVAVKVFNTTSYLRPREVQVREFEVLRKLNHQNIVKLFAVEETGGSRQKVLVMEYCSSGSLLSVLESPENAFGLPEDEFLVVLRCVVAGMNHLRENGIVHRDIKPGNIMRLVGEEGQSIYKLTDFGAARELDDDEKFVSVYGTEEYLHPDMYERAVLRKPQQKAFGVTVDLWSIGVTLYHAATGSLPFIPFGGPRRNKEIMYRITTEKPAGAIAGAQRRENGPLEWSYTLPITCQLSLGLQSQLVPILANILEVEQAKCWGFDQFFAETSDILQRVVVHVFSLSQAVLHHIYIHAHNTIAIFQEAVHKQTSVAPRHQEYLFEGHLCVLEPSVSAQHIAHTTASSPLTLFSTAIPKGLAFRDPALDVPKFVPKVDLQADYNTAKGVLGAGYQALRLARALLDGQELMFRGLHWVMEVLQATCRRTLEVARTSLLYLSSSLGTERFSSVAGTPEIQELKAAAELRSRLRTLAEVLSRCSQNITETQESLSSLNRELVKSRDQVHEDRSIQQIQCCLDKMNFIYKQFKKSRMRPGLGYNEEQIHKLDKVNFSHLAKRLLQVFQEECVQKYQASLVTHGKRMRVVHETRNHLRLVGCSVAACNTEAQGVQESLSKLLEELSHQLLQDRAKGAQASPPPIAPYPSPTRKDLLLHMQELCEGMKLLASDLLDNNRIIERLNRVPAPPDV,seq_325d44db452319f1,syringaldazine +fold5_WT_idx002796,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MLIAIEGVDGAGKRTLVEKLSGAFRAAGRSVATLAFPRYGQSVAADIAAEALHGEHGDLASSVYAMATLFALDRAGAVHTIQGLCRGYDVVILDRYVASNAAYSAARLHENAAGKAAAWVQRIEFARLGLPKPDWQVLLAVSAELAGERSRGRAQRDPGRARDNYERDAELQQRTGAVYAELAAQGWGGRWLVVGADVDPGRLAATLAPPDVPS,seq_fbd42ef49aea6e8f,syringaldazine +fold5_WT_idx002800,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MRGLLVGRMQPFHRGHLQVIKSILEEVDELIICIGSAQLSHSIRDPFTAGERVMMLTKALSENGIPASRYYIIPVQDIECNALWVGHIKMLTPPFDRVYSGNPLVQRLFSEDGYEVTAPPLFYRDRYSGTEVRRRMLDDGDWRSLLPESVVEVIDEINGVERIKHLAKKEVSELGGIS,seq_bab0dcb267f46953,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold5_WT_idx002882,test,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS,MIYGIGLDITELKRIASMAGRQKRFAERILTRSELDQYYELSEKRKNEFLAGRFAAKEAFSKAFGTGIGRQLSFQDIEIRKDQNGKPYIICTKLSQAAVHVSITHTKEYAAAQVVIERLSS,seq_56d24547678c0811,syringaldazine +fold5_WT_idx002897,test,O=S([O-])(O)=S,MSQSISSSTKAEEVVSVDVSQAKTLLQSGHQYLDVRTQDEFRRGHCEAAKIVNIPYMLNTPQGRVKNQEFLEQVSSLLNPADDILVGCQSGARSLKATTELVAAGYKKVRNVGGGYLAWVDHSFPINTEEEEPSAN,seq_f08f00e3bbea4c31,cu2+ +fold5_WT_idx002933,test,CCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1,MKIVPPKPFFFEAGERAVLLLHGFTGNSADVRMLGRFLESKGYTCHAPIYKGHGVPPEELVHTGPDDWWQDVMNGYEFLKNKGYEKIAVAGLSLGGVFSLKLGYTVPIEGIVTMCAPMYIKSEETMYEGVLEYAREYKKREGKSEEQIEQEMEKFKQTPMKTLKALQELIADVRDHLDLIYAPTFVVQARHDEMINPDSANIIYNEIESPVKQIKWYEQSGHVITLDQEKDQLHEDIYAFLESLDW,seq_d22f1b1f1403170f,syringaldazine +fold5_WT_idx002973,test,O=C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H]1O,MAAPAPRLISVFSSPQELGASLAQLVVQQAACCLADAGARFTLGLSGGSLVSMLARELPAAAAPAGPASLARWTLGFCDERLVPFEHAESTYGLYRTHLLSKLPIFDSQVITINPALPVEEAAEDYAKKLRQAFQGDSIPVFDLLILGVGPDGHTCSLFPDHPLLQEREKIVAPISDSPKPPPQRVTLTLPVLNAARTVIYVATGEGKAAILKRILEDKEENPLPAALVQPSAGKLCWFLDEAAARLLTVPFEKHSTL,seq_b16caab46614c259,dopamine +fold5_WT_idx003058,test,O=C([O-])COP(=O)([O-])[O-],MNKFEDIRGVAFDLDGTLVDSAPGLAAAVDMALYALELPVAGEERVITWIGNGADVLMERALTWARQERATQRKTMGKPPVDDDIPAEEQVRILRKLFDRYYGEVAEEGTFLFPHVADTLGALQAKGLPLGLVTNKPTPFVAPLLEALDIAKYFSVVIGGDDVQNKKPHPDPLLLVAERMGIAPQQMLFVGDSRNDIQAAKAAGCPSVGLTYGYNYGEAIDLSQPDVIYQSINDLLPALGLPHSENQESKND,seq_84715e84f08eae18,h2o2 +fold5_WT_idx003087,test,N[C@@H](CO)C(=O)O,MPNITWCDLPEDVSLWPGLPLSLSGDEVMPLDYHAGRSGWLLYGRGLDKQRLTQYQSKLGAAMVIVAAWCVEDYQVIRLAGSLTARATRLAHEAQLDVAPLGKIPHLRTPGLLVMDMDSTAIQIECIDEIAKLAGTGEMVAEVTERAMRGELDFTASLRSRVATLKGADANILQQVRENLPLMPGLTQLVLKLETLGWKVAIASGGFTFFAEYLRDKLRLTAVVANELEIMDGKFTGNVIGDIVDAQYKAKTLTRLAQEYEIPLAQTVAIGDGANDLPMIKAAGLGIAYHAKPKVNEKAEVTIRHADLMGVFCILSGSLNQK,seq_04a1c772d1f67ebf,h2o2 +fold5_WT_idx003131,test,CCCCCCCCCCCCCCCCOCC(O)COP(=O)([O-])OCC[N+](C)(C)C,MKGKLLKGVLSLGVGLGALYSGTSAQAEASTNQNDTLKVMTHNVYMLSTNLYPNWGQTERADLIGAADYIKNQDVVILNEVFDNSASDRLLGNLKKEYPNQTAVLGRSSGSEWDKTLGNYSSSTPEDGGVAIVSKWPIAEKIQYVFAKGCGPDNLSNKGFVYTKIKKNDRFVHVIGTHLQAEDSMCGKTSPASVRTNQLKEIQDFIKNKNIPNNEYVLIGGDMNVNKINAENNNDSEYASMFKTLNASVPSYTGHTATWDATTNSIAKYNFPDSPAEYLDYIIASKDHANPSYIENKVLQPKSPQWTVTSWFQKYTYNDYSDDYPVEATISMK,seq_b5f843534a0cceeb,h2o2 +fold5_WT_idx003132,test,CCCCCCCCCCCCCCCCOCC(O)COP(=O)([O-])OCC[N+](C)(C)C,MKGKLLKGVLSFGIGLGVLYGGSSVQADTSTDQNNTLKVMTHNVYMLSTNLYPNWGQSQRADLIGAADYIKNQDVVILNEVFDNSASDRLLGNLKKEYPNQTAVLGRSNGNEWDKTLGSYSSSTPEDGGVAIVSKWPIVEKIQYVFAKGCGPDNLSNKGFVYTKIKKNDRFVHVIGTHLQAEDSMCGKTSPASVRTNQLKEIQDFIKNKNIPNDEYVLFGGDMNVNKINAENNSDSEYASMFKTLHASIPSYTGHTATWDATTNSIAKYNFPDSPAEYLDYIIASKDHANPSFIENKVLQPKSPQWTVTSWLKKYTYDDYSDHYPVAATISMK,seq_67ce365a551b1cbe,h2o2 +fold5_WT_idx003133,test,CCCCCCCCCCCCCCCCOCC(O)COP(=O)([O-])OCC[N+](C)(C)C,MKGKLLKGVLSLGVGLGALYSGTSAQAEASTNQNDTLKVMTHNVYMLSTNLYPNWGQTERADLFGAADYIKNQDVVILNEVFDNSASDRLLGNLKKEYPNQTAVLGRSSGSEWDKTLGNYSSSTPEDGGVAIVSKWPIAEKIQYVFAKGCGPDNLSNKGFVYTKIKKNDRFVHVIGTHLQAEDSMCGKTSPASVRTNQLKEIQDFIKNKNIPNNEYVLIGGDMNVNKINAENNNDSEYASMFKTLNASVPSYTGHTATWDATTNSIAKYNFPDSLAEYLDYIIASKDHANPSYIENKVLQPKSPQWTVTSWFKNIRIMITLIIIQVEATISMK,seq_b90b25e682fc31d2,h2o2 +fold5_WT_idx003347,test,N[C@@H](CCSC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O)C(=O)O,MNTGEMKINWVSRYMPLLNKIAEEYSREKPLSGFTVGMSIHLEAKTAYLAITLSKLGAKVVITGSNPLSTQDDVAEALRSKGITVYARRTHDESIYRENLMKVLDERPDFIIDDGGDLTVISHTEREEVLENLKGVSEETTTGVRRLKALEETGKLRVPVIAVNDSKMKYLFDNRYGTGQSTWDAIMRNTNLLVAGKNVVVAGYGWCGRGIALRAAGLGARVIVTEVDPVKAVEAIMDGFTVMPMKEAVKIADFVITASGNTDVLSKEDILSLKDGAVLANAGHFNVEIPVRVLEEIAVEKFEARPNVTGYTLENGKTVFLLAEGRLVNLAAGDGHPVEIMDLSFALQIFAVLYLLENHRKMSPKVYMLPDEIDERVARMKLDSLGVKIDELTEKQRRYLRSWQ,seq_0b5f215cad8e74a1,l-tryptophan +fold5_WT_idx003491,test,Cc1onc(-c2ccccc2)c1C(O)=N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O,MKVKYALLSAGALQLLVVGCGSSHHETHYGYATLSYADYWAGELGQSRDVLLAGNAEADRAGDLDAGMFDAVSRATHGHGAFRQQFQYAVEVLGEKVLSKQETEDSRGRKKWEYETDPSVTKMVRASASFQDLGEDGEIKFEAVEGAVALADRASSFMVDSEEYKITNVKVHGMKFVPVAVPHELKGIAKEKFHFVEDSRVTENTNGLKTMLTEDSFSARKVSSMESPHDLVVDTVGTGYHSRFGSDAEASVMLKRADGSELSHREFIDYVMNFNTVRYDYYGDDASYTNLMASYGTKHSADSWWKTGRVPRISCGINYGFDRFKGSGPGYYRLTLIANGYRDVVADVRFLPKYEGNIDIGLKGKVLTIGGADAETLMDAAVDVFADGQPKLVSDQAVSLGQNVLSADFTPGTEYTVEVRFKEFGSVRAKVVAQ,seq_6e0273c73310973e,fad +fold5_WT_idx003840,test,N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(O)n1,MILSDKDIIDYVTSKRIIIKPFNKDFVGPCSYDVTLGDEFIIYDDEVYDLSKELNYKRIKIKNSILVCPLNYNLTEEKINYFKEKYNVDYVVEGGVLGTTNEYIELPNDISAQYQGRSSLGRVFLTSHQTAGWIDAGFKGKITLEIVAFDKPVILYKNQRIGQLIFSKLLSPADVGYSERKTSKYAYQKSVMPSLIHLDNHKKD,seq_3e1b7ba21bf5ca6f,nadph +fold5_WT_idx003853,test,[Mg+2],MALAIRSSLRAAAMGRKAFRQAVPVRVAPAQRVRSVTTASAEITAYSVEEKGPKDSLEYRMFFKQGAKEVSCWHEIPLYAGDGHLHYICEIPKETSAKMEVATDEPRTPIKQDVKKGKLRFYPYNINWNYGMLPQTWEDPGHTDATLGAAGDNDPVDVVEIGAAAAKRGGVYKVKPVGVLAMIDDGELDWKVIAISADDPKAALCNDVEDVEKHFPGEIQKVLEWFRDYKIPDGKPANKFGYDNKCMNKEFTLNVIKETHEAYVKLKSGARANSEELSLI,seq_7b8047d1e7b624b6,2-methylpropanal +fold5_WT_idx004023,test,C[C@@H](C(=O)O)C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MRRCEVNSKPISEYFGIPCENREMAKCLLTSSLSVRTKLLQTGVSLYNTSHGFHEEEVKKILEQFPGGSIDLLKKQNGIGILTLNNPNKMNAFSGVMMLQLLERVIELENWTEGKGLIIHGAKNTFCSGSDLNAVKALSTPESGVALSMFMQNTLTRFMRLPLISVALVQGWAMGGGAELTTACDFRLMTEESVIRFVHKEMGIVPSWGGTSRLVEIIGSRQALKVLSGTLKLDSKEALNIGLTDEVLQPSDETTALEQAQEWLEKFVSGPPQVIRGLKKSVCSARELYIEEALQNERDVLETLWGGPANLEAIAKKGKHTK,seq_e0d98139b646a5aa,hexanal +fold5_WT_idx004042,test,N=c1nc(O)c2c([nH]1)NCC([C@H](O)[C@H](O)CO)=N2,MIFKSLKIFPFYQIYGFRFLKGMIFKKKIHLSKLNKNHDLIHIHSLTLKSIVGKNSWAQRLLQPVVLTLSMGINASLSGNMDDLSYSIDYATVYKEVFKLVENSKFENLLDLSDKISKVVLGDKCKGNWVKVIAETPKGHLLAETGLQIIRRKDGIREIDDQFFIKNLSLYTIIGINPEERVNKQNIIIDLILFKSSINLECKDDFIINTYNIEKLLKEIVKHVEESTFKTIEALALSIARISCISHNIEKIIVKVKKSCALAFAESAGVEIVRSRSCFSSNNYIKSENSIDNEAVYISLGSNLGNRIKFILDAIEKMSIKGIKVLKTSMLYESKPMYFKDQPAFYNAVCKVQTSLHPEQLLFELQLIEKELGRVKVIDKGPRCIDLDIVFYGRKIINSESLIIPHPRVLERSFVLKPLLDISGDLVHPVTGLSIASYFEKIVDHDIKPVLPFLYKNKSIDFSFRSYKAPTYIMAILNLTPDSFFDGGIHSYDSVLIDVEKFINAGATIIDIGGQSTRPGSYIIPLEEEIFRVIPAIKYLQKTYPDILISIDTFRSEVAEQAVKAGASLVNDISGGRYDPKMFNTVARLKVPICIMHMRGNFLNMDNLTDYGTDIIEQITIELEKLLNSAEKSGIPRWNIILDPGLGFSKTLHQNIELLRRFNELKSKNCFNGLPWLLGPSRKRFTGFITGDNMPKDRIWGTVAAVVASISGGCDIIRVHDVYEMYKISKMSDAIWKEIY,seq_1113f6f0ff7300a1,feruloyl-coa +fold5_WT_idx004104,test,O=C=O,MPFHAEPLKPSDEIDMDLGHSVAAQKFKEIREVLEGNRYWARKVTSEEPEFMAEQVKGQAPNFLWIGCADSRVPEVTIMARKPGDVFVQRNVANQFKPEDDSSQALLNYAIMNVGVTHVMVVGHTGCGGCIAAFDQPLPTEENPGGTPLVRYLEPIIRLKHSLPEGSDVNDLIKENVKMAVKNVVNSPTIQGAWEQARKGEFREVFVHGWLYDLSTGNIVDLNVTQGPHPFVDDRVPRA,seq_c24aab0f336ff5f4,nad+ +fold5_WT_idx004169,test,Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)c(=O)nc1O,MKVLVTGGAGFIGSNFVNYMVHKYPNYTFVNVDALTYAGNLENLKPVENAPNYTFVKADITDREKMEKLVADGVDVIVNFAAESHVDRSITEPDTFVKTNIMGTQILLDIARKCNINKYVQISTDEVYGTLGETGYFTEETPLAPNSPYSASKASADLLVRAYHETYGLPVNITRCSNNYGPYHFPEKLIPLMIINALHDKELPVYGDGLNIRDWLYVEDHCAAIDLVIHKGKDGEVYNVGGNNERTNIEIVKRILKELGKSENLIRFVKDRPGHDRRYAIDATKLKTELGWQPKYDFETGIVKTIQWYLDNRDWWERIISGDYQTYYEQQYKQRLEEVQR,seq_06556266b1195919,l-arogenate +fold5_WT_idx004264,test,N[C@@H](CCSC[C@H]1OC(O)[C@H](O)[C@@H]1O)C(=O)O,MPLLDSFTVDHTRMEAPAVRVAKTMNTPHGDAITVFDLRFCVPNKEVMPERGIHTLEHLFAGFMRNHLNGNGVEIIDISPMGCRTGFYMSLIGTPDEQRVADAWKAAMEDVLKVQDQNQIPELNVYQCGTYQMHSLQEAQDIARSILERDVRINSNEELALPKEKLQELHI,seq_2735f6ee2087dab1,myristoyl-coa +fold5_WT_idx004280,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MTLPNPGSVLASLTELTQVNRTHALLRRVKDLSVNEFVCLLDFITAEFQQFLRAIELINNEALENMLEKVLEAITLKIGQILQAEHTAIFLVDYDKCQLWSKVPQDNGQKFLEIRTPITVGIPGHVASTGQYLNISETATHPLFSPELERQMGYKINNILCMPVVSSKDQIVAVVQLANKTGNIPFNRNDEESFRDFAASIGIILETCQSFYVAARNQRGVTALLRATQTLGQSLDLEATLQIVMEQARILMQADRSTLFLYRKEMGELWTKVAAAADTTQLIEIRIPANRGIVGYVASTGDALNISDAYKDPRFDPTTDRKTGYLTRNILCLPVFNSANELIGVTQLINKQQGSFTASDEEFMRAFNIQAGVALENARLFENVLLEKQYQKDILQSLSDAVISTDMAGRIVTINDAALELLGCPLGDANHKSNKLLWEQNLIGRVVWEIVPIENLQMRLEDSLKSGAKHYVPEQSLIVGIYQLQMSESRVLHETQDYSILTVRDRINPDIFLPWNLPQTPQSQFITPEEVQILERSINLTVNPLTNPEGGVRGGLVVLEDISQEKRLKTTMYRYLTPHVAEQVMALGEDALMVGERKEVTVLFSDIRGYTTLTENLGAAEVVSLLNQYFETMVEAVFNYEGTLDKFIGDALMAVFGAPLPLTENHAWQAVQSALDMRQRLKEFNQRRIIQAQPQIKIGIGISSGEVVSGNIGSHKRMDYTVIGDGVNLSSRLETVTKEYGCDIILSEFTYQLCSDRIWVRQLDKIRVKGKHQAVNIYELISDRSTPLDDNTQEFLFHYHNGRTAYLVRDFTQAIACFNSAKHIRPTDQAVNIHLERAYNYQQTPPPPQWDGVWTIFTK,seq_441df2b0d217a41d,l-glutamate +fold5_WT_idx004281,test,C[C@@](CO)(OP(=O)(O)O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=N)nc2O)[C@H](O)[C@@H]1O,MNQLPRVGLGTDVHPIEPGRPCWLVGLLFPSADGCAGHSDGDVAVHALCDAVLSAAGLGDIGEVFGVDDPRWQGVSGADMLRHVVVLITQHGYRVGNAVVQVIGNRPKIGWRRLEAQAVLSRLLNAPVSVSATTTDGLGLTGRGEGLAAIATALVVSLR,seq_184f5979a89ea987,l-phenylalanine +fold5_WT_idx004330,test,CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O,MYKIGIILGTRPEIIKMSPVIRELTTKKFFLIHTNQHYSENMDKIFFEELNLKKPDYNLNIGSGSHGDQTGRMLMEIEKVLLKEKPDFVLVQGDTNTVLAGALAASKLGIKIGHIEAGLRSFDRKMPEETNRVLTDHISEFLFAPTKTAANNILKEGISDEKIHIVGNTIVDATIQNLKIAEKNEKVCKFISKITKNEKYFLLTLHRAENTDNFEILSKLVTSINNISKKYEKNIIFPIHPRTHKKLNEFGLINKLENNHLIKIIEPVGYLEFLGLEKNAELIITDSGGLQEEACILNVPCVTLRENTERPETLDVNSNILAGSDPENILNCVEKMLKSNRHWNNPFGDGNSGKIIVNIVFGEKKP,seq_69262c39b6fb3347,l-valine +fold5_WT_idx004412,test,O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MSGMRVYLGADHAGYELKQRIIEHLKQTGHEPIDCGALRYDADDDYPAFCIAAATRTVADPGSLGIVLGGSGNGEQIAANKVPGARCALAWSVQTAALAREHNNAQLIGIGGRMHTVAEALAIVDAFVTTPWSKAQRHQRRIDILAEYERTHEAPPVPGAPA,seq_8a81ee3a83e544a8,d-alanine +fold5_WT_idx004482,test,C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O,MQPTHTLTRLTVIGKLIIASSFFLSLAVQAQQCGQTAPLINERLSYMKDVAGYKAENHLPIEDRIQEEKVINSAMAQAESLGLNGESIKPLMVAQINAAKAIQYRYRADWLSQPEPGWQPKPLDDVRANIGELSTKILEQIAEELKTCKPAEMGDKAHFINTIRQHNLTSADVEAIFSTFNQVKLK,seq_f66914101e8c5673,l-pipecolate +fold5_WT_idx004616,test,N[C@@H](CS)C(=O)O,MQSWSAPAIPVVPGRGPALRLFDSADRQVRPVTPGPTATMYVCGITPYDATHLGHAATYLTFDLVHRLWLDAGHTVQYVQNVTDVDDPLFERAERDGIDWRTLGDRETQLFREDMAALRVLPPHDYVAATDAIAEVVEMVEKLLASGAAYIVEDAEYPDVYFRADATAQFGYESGYDRDTMLTLFAERGGDPDRPGKSDQLDALLWRAERPGEPSWPSPFGRGRPGWHVECSAIALTRIGTGLDIQGGGSDLIFPHHEYSAAHAESVTGERRFARHYVHTGMIGWDGHKMSKSRGNLVLVSQLRAQGVDPSAIRLGLFSGHYREDRFWSNEVLDEANARLARWRSATALPEAPDATDVIARVRQYLADDLDTPKALAALDGWCTDALSYGGHDTESPRLVATTVDALLGVDL,seq_7bcda4d1d5d0db5e,nadh +fold5_WT_idx004798,test,CCO,MRAIVLERFGIENIKIEDIDDESPGIPVKITMAGLNPVDYSTVNGNIMYGVKPMPHVPGSEAIGIAMADGNYIKRGDRVIIYNRIFDGTCEQCIKGNEHLCLNGGILGVASNGVYREMIKLPEMNLFKIPDSIDDHVAASMGVGALTAYRALKTMNIEAGKTILVYGAGNTGIFTAQLARIFGLETYVVSRKKDLERYNINVLDSVPEDFKADYIINPLGGSIFEESLRHIKTGGKIVTFGILTGREAKIDIGSLYANEIKIYGSTGGTRKDLLELIKIISMNRIYLPVEKTFSLWDLKEAMNYFKNRSTGRILLKA,seq_277a7b4efccb3877,2-heptyl-4-hydroxyquinoline-n-oxide +fold5_WT_idx004837,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MIKMSVLHRFYLFFLFTKFFHCYKISYVLKNAKLAPNHAIKNINSLNLLSENKKENYYYCGENKVALVTGAGRGIGREIAKMLAKSVSHVICISRTQKSCDSVVDEIKSFGYESSGYAGDVSKKEEISEVINKILTEHKNVDILVNNAGITRDNLFLRMKNDEWEDVLRTNLNSLFYITQPISKRMINNRYGRIINISSIVGLTGNVGQANYSSSKAGVIGFTKSLAKELASRNITVNAIAPGFISSDMTDKISEQIKKNIISNIPAGRMGTPEEVANLACFLSSDKSGYINGRVFVIDGGLSP,seq_6fc5c8d3c23b255b,dump +fold5_WT_idx005588,test,O=C(O)C(=O)Cc1ccccc1,MTKIAMYNVSPIEVPYIEDWAKKNDVEIKTTDQALTSATVDLAEGCSSVSLKPLGPVDEEVVYQKLSEYGVKCIGLRIVGFNTINFDWTKKYNLLVTNVPVYSPRAIAEMTVTQAMYLLRKIGEFRYRMDHDHDFTWPSNLISNEIYNLTVGLIGVGHIGSAVAEIFSAMGAKVIAYDVAYNPEFEPFLTYTDFDTVLKEADIVSLHTPLFPSTENMIGEKQLKEMKKSAYLINCARGELVDTGALIKALQDGEIAGAGLDTLAGESSYFGHTGLTDSEIPEDYKTLAKMPNVVITPHSAFYTETSIRNMVQICLTDQLTIAKGGRPRSIVNL,seq_aeaf945ddc696d53,atp +fold5_WT_idx005650,test,O=C(O)CC(=O)C(=O)O,MARIPYKVAVIGTGRVGATFAYTMAVVPGIARMTLVDVVPGLAKGVMEDIKHAAAVFRRSITVEAFEDVSKVENADAIVITAGKPRKADMSRRDLANVNAQIIRDIGDKLRDRNPGALYVVVTNPVDVMTMVLDDVIGSKGTVIGTGTSLDTFRFRAAVSELLNVPIVAVDGYVVGEHGEEAFVAWSTVTIKGIHIDQYIKERNINISREQIEKYVKDVAASIIASQGATIWGPAATFQEIVVSHLANESKIIPISLPQNIEGVGRVAVSVPTIISGRLKPLVQLLNEEEQERLKRAAKAIRNVYESILT,seq_b0b7545af6706c03,atp +fold5_WT_idx005773,test,O=C(O)[C@H](O)[C@@H](O)CO,MSRNIGVIGLGAMGFGVAQSLLRAGFNVHACDLRPEVLQRFADAGGVPCASPAELGSRCDVVLTLVVNAQQTEAVLFGANGAAAAMQPGKLVIASATVPPGFAEALGRRLAEQGLLMLDAPVSGGAARAASGEMTMMTSGPAEAYSLAEDVLAAIAGKVYRLGAAHGAGSKVKIINQLLAGVHIAAAAEAMALGLREGVDPDALYDVITHSAGNSWMFENRVPHILKGDYTPLSAVDIFVKDLGMVLDTARHSKFPLPLSAAAHQMFMMASTAGHGGEDDSAVIKIFPGIELPGKAE,seq_0d83cf3ddd51d665,(r)-pantothenate +fold5_WT_idx005905,test,OCC1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O,MKVLLIEKPGVASVVEKEIPVPGEDQTLVKVLACGICGTDYKIFSGGTNANYPVVPGHEIVGVVERSGVFEKGQMVVIDPNRSCGKCDYCRKGMSQFCENLQATGVTEPGGFAEYVLVENSQVYPVRNVPAERAVFAEPLSCVLEGVKMVKHGFYDRILVVGAGSIGVIFGLIFKKIFPGAEIVLAEKDEKRAEYVVQTFGLKVDEPKGEYDLTVECSGTVEGFKTCFEHTGKGGMLLQFSVISKDKMVEISPFEIYRKEMKILGSYLNPFTMKEAVKIIESGEFPFEKLVTDRLDLEGVKEYLSSHKKALMKGIFS,seq_4dc2c0135fe4b4d1,mg2+ +fold5_MD_idx006083,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MEKFVLSLDEGTTSARAIIFDRESNIHGIGQYEFPQHYPRPGWVEHNPEEIWDAQLRAIKDAIQSARIEPNQIAAIGVTNQRETTLVWDKDGKPLYNAIVWQCRRTAEMVEEIKREYGTMIKEKTGLVPDAYFSASKLKWLLDNVPGLREKAEKGEVMFGTVDTFLIYRLTGEHVTDYSNASRTMLFNIKKLDWDDELLELFDIPESVLPEVRESSEVYGYTKKELLGAEIPVSGDAGDQQAALFGQAAFEAGMVKATYGTGSFILVNTDEMVLYSDNLLTTIAWGLNGRVSYALEGSIFVTGAAVQWLRDGIKIIKHASETEELATKLESNEGVYFVPAFVGLGAPYWDQFARGIIIGITRGTGREHLARATLEAIAYLTRDVVDEMEKLVQIKELRVDGGATANDFLMQFQADILNRKVIRPVVKETTALGAAYLAGLAVDYWADTREIAELWKAERIFEPKMDEKTRERLYKGWKEAVKRAMGWAKVVDSAKSN,seq_44ca176bd12851c9,atp +fold5_WT_idx006092,test,O=C(O)CO,MEITNVMEYEEIARQKLPKMVYDYYASGAEDQWTLKENRNAFSRILFRPRILIDVSKIDMTTSVLGFKISMPIMIAPTAMQKMAHPEGEYATARAASAAGTIMTLSSWATSSVEEVASTGPGIRFFQLYVYRDRNVVAQLVRRAERAGFKAIALTVDTPRLGRREADIKNRFTLPPFLTLKNFEGLDLGKMDKSDDSGLSSYVAGQIDRTLSWKDIKWLQTITSLPILVKGVLTAEDTRLAIQNGAAGIIVSNHGARQLDYVPATIMALEEVVKAAQGRVPVFLDGGVRRGTDVFKALALGASGIFIGRPVVFSLAAEGEAGIRKVLQMLRDEFELTMALSGCRSLREITRDHIVTDWDLPRPVASARL,seq_4f1502e54b0fd17e,atp +fold5_WT_idx006350,test,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MDKLFSMIEVEVNSQCNRTCWYCPNSVSKRKETGEMDPALYKTLMEQLSSLDFAGRISFHFYGEPLLCKNLDLFVGMTTEYIPRARPIIYTNGDFLTEKRLQTLTELGIQKFIVTQHAGAKHKFRGVYDQLAGADKEKVVYLDHSDLVLSNRGGILDNIPQASKANMSCMVPSNLAVVTVLGNVLPCFEDFNQKMVMGNIGEQHISDIWHNDKFTSFRKMLKEGHRGKSDLCKNCNNVSVQTEEQYDYVL,seq_daa861abb6b9073b,3-deoxy-d-manno-octulosonate +fold5_MD_idx006396,test,Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(O)O)O2)c(=O)nc1O,MAARRGALIVLEGVDRAGKSTQSRKLVEALCAAGHRAELLRFPERSTEIGKLLSSYLQKKSDVEDHSVHLLFSANRWEQVPLIKEKLSQGVTLVVDRYAFSGVAYTGAKENFSLDWCKQPDVGLPKPDLVLFLQLQLADAAKRGAFGHERYENGAFQERALRCFHQLMKDTTLNWKMVDASKSIEAVHEDIRVLSEDAIRTATEKPLGELWK,seq_0b241437ddbc6020,phosphate +fold5_WT_idx006495,test,CC(=O)N1c2ccc(O)cc2Oc2cc(O)ccc21,MGVPFFSSLRCMVDLGPCWAGGLTAEMKLLLALAGLLAILATPQPSEGAAPAVLGEVDTSLVLSSMEEAKQLVDKAYKERRESIKQRLRSGSASPMELLSYFKQPVAATRTAVRAADYLHVALDLLERKLRSLWRRPFNVTDVLTPAQLNVLSKSSGCAYQDVGVTCPEQDKYRTITGMCNNRRSPTLGASNRAFVRWLPAEYEDGFSLPYGWTPGVKRNGFPVALARAVSNEIVRFPTDQLTPDQERSLMFMQWGQLLDHDLDFTPEPAARASFVTGVNCETSCVQQPPCFPLKIPPNDPRIKNQADCIPFFRSCPACPGSNITIRNQINALTSFVDASMVYGSEEPLARNLRNMSNQLGLLAVNQRFQDNGRALLPFDNLHDDPCLLTNRSARIPCFLAGDTRSSEMPELTSMHTLLLREHNRLATELKSLNPRWDGERLYQEARKIVGAMVQIITYRDYLPLVLGPTAMRKYLPTYRSYNDSVDPRIANVFTNAFRYGHTLIQPFMFRLDNRYQPMEPNPRVPLSRVFFASWRVVLEGGIDPILRGLMATPAKLNRQNQIAVDEIRERLFEQVMRIGLDLPALNMQRSRDHGLPGYNAWRRFCGLPQPETVGQLGTVLRNLKLARKLMEQYGTPNNIDIWMGGVSEPLKRKGRVGPLLACIIGTQFRKLRDGDRFWWENEGVFSMQQRQALAQISLPRIICDNTGITTVSKNNIFMSNSYPRDFVNCSTLPALNLASWREAS,seq_48da005dbddcb2bf,p-nitrophenyl propionate +fold5_WT_idx006497,test,N[C@@H](Cc1ccc(O)cc1)C(=O)O,MTAPADTVHPAGQPDYVAQVATVPFRLGRPEELPGTLDELRAAVSARAGEAVRGLNRPGARTDLAALLAATERTRAALAPVGAGPVGDDPSESEANRDNDLAFGIVRTRGPVAELLVDAALAALAGILEVAVDRGSDLEDAAWQRFIGGFDALLGWLADPHSAPRPATVPGAGPAGPPVHQDALRRWVRGHHVFMVLAQGCALATACLRDSAARGDLPGAEASAAAAEALMRGCQGALLYAGDANREQYNEQIRPTLMPPVAPPKMSGLHWRDHEVLIKELAGSRDAWEWLSAQGSERPATFRAALAETYDSHIGVCGHFVGDQSPSLLAAQGSTRSAVGVIGQFRKIRLSALPEQPATQQGEPS,seq_e3da25aee1dd6abd,p-nitrophenyl butyrate +fold5_WT_idx006626,test,Oc1ccc(O)cc1,MADVVTEFGALTDYRKGGVEIIDDDPRNYVFSNVFEVAANAAPYERVAVGKNFEYVIESARAEGTSGWFSCAHDEFVLAMDGQIEVHLLKLDNSDAYVDPDSEGAVAIGEALPEGRKMGRIVLRRGHMALLPVGAAYRFYAEQPAAMLFQSIEGAVTVQKWGEICQTEAA,seq_2158e793dfa1a705,malonyl-coa +fold5_WT_idx006628,test,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1,MFFRVFLHFIRSHSATAVDFLPVMVHRLPVFKRYMGNTPQKKAVFGQCRGLPCVAPLLTTVEEAPRGISARVWGHFPKWLNGSLLRIGPGKFEFGKDKYNHWFDGMALLHQFRMAKGTVTYRSKFLQSDTYKANSAKNRIVISEFGTLALPDPCKNVFERFMSRFELPGKAAAMTDNTNVNYVRYKGDYYLCTETNFMNKVDIETLEKTEKVDWSKFIAVNGATAHPHYDLDGTAYNMGNSFGPYGFSYKVIRVPPEKVDLGETIHGVQVICSIASTEKGKPSYYHSFGMTRNYIIFIEQPLKMNLWKIATSKIRGKAFSDGISWEPQCNTRFHVVEKRTGQLLPGRYYSKPFVTFHQINAFEDQGCVIIDLCCQDNGRTLEVYQLQNLRKAGEGLDQVHNSAAKSFPRRFVLPLNVSLNAPEGDNLSPLSYTSASAVKQADGTIWCSHENLHQEDLEKEGGIEFPQIYYDRFSGKKYHFFYGCGFRHLVGDSLIKVDVVNKTLKVWREDGFYPSEPVFVPAPGTNEEDGGVILSVVITPNQNESNFILVLDAKNFEELGRAEVPVQMPYGFHGTFIPI,seq_3df5c10851ee604f,"2,5-dihydroxybenzoyl-coa" +fold5_WT_idx006793,test,O=C(O)c1ccc(O)cc1,MAVQAPSKTYGFQKAPIQLTFVVVGAGLGGVAASICLRLAGHRVILLEAATELGEVGAGIQIPPPSTKILKAIGVLDAVDKVSIHPHDILVKKYKGELLSTQNLVPYVSEKYDGMYLHIHRADYHKVLVDRAEELGVEIHTNSRVVDIDFEKATVTTATGKQYSGDVIVGYDGVRSQTRALLTGDSSGAYDTGDLAYRALIKVEDMKKVPGLEKFYANPNINFWWGPTMHIVMYFLHEGEICNVVALCPDTLPKGVLKQDASQEELLDLVKGWDQDLTTVFKLITSVSKWRLQDSRELKTWVNSKTGNFIILGDASHSTLPYLASGASQAVEDGAVLAGLFSKIESRDQIPQLLQMTENLRKWRSSQVVRGSHQCQDIYHLPDGELQEIRDSYLYDKQPELGCPNRFADPVFQDFLWGYNAFDEVERAWKEFKAGGNPTYTYPNLYKPKSSGEKDVSGGGAAATLAAGNTPAAPLSASG,seq_6cafe26db26bf469,co2+ +fold5_WT_idx006890,test,CC(O)C(O)C1CNc2[nH]c(=N)nc(O)c2N1,MEEKEILWNEAKAFIAACYQELGKEEEVKDRLADIKSEIDLTGSYVHTKEELEHGAKMAWRNSNRCIGRLFWNSLNVIDRRDVRTKEEVRDALFHHIETATNNGKIRPTITIFPPEEKGEKQVEIWNHQLIRYAGYESDGERIGDPASCSLTAACEELGWRGERTDFDLLPLIFRMKGDEQPVWYELPRSLVIEVPITHPDIEAFSDLELKWYGVPIISDMKLEVGGIHYNAAPFNGWYMGTEIGARNLADEKRYDKLKKVASVIGIAADYNTDLWKDQALVELNKAVLHSYKKQGVSIVDHHTAASQFKRFEEQEEEAGRKLTGDWTWLIPPISPAATHIFHRSYDNSIVKPNYFYQDKPYE,seq_5f261369c533f3f8,isomaltose +fold5_WT_idx006934,test,CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2,MTTETIQSNANLAPLPPHVPEHLVFDFDMYNPSNLSAGVQEAWAVLQESNVPDLVWTRCNGGHWIATRGQLIREAYEDYRHFSSECPFIPREAGEAYDFIPTSMDPPEQRQFRALANQVVGMPVVDKLENRIQELACSLIESLRPQGQCNFTEDYAEPFPIRIFMLLAGLPEEDIPHLKYLTDQMTRPDGSMTFAEAKEALYDYLIPIIEQRRQKPGTDAISIVANGQVNGRPITSDEAKRMCGLLLVGGLDTVVNFLSFSMEFLAKSPEHRQELIERPERIPAACEELLRRFSLVADGRILTSDYEFHGVQLKKGDQILLPQMLSGLDERENACPMHVDFSRQKVSHTTFGHGSHLCLGQHLARREIIVTLKEWLTRIPDFSIAPGAQIQHKSGIVSGVQALPLVWDPATTKAV,seq_444e81a39effe888,eriodictyol 7-o-beta-d-glucoside +fold5_WT_idx007078,test,CC(=O)C(=O)[O-],MAAVSGLVRRPLREVSGLLKRRFHWTAPAALQVTVRDAINQGMDEELERDEKVFLLGEEVAQYDGAYKVSRGLWKKYGDKRIIDTPISEMGFAGIAVGAAMAGLRPICEFMTFNFSMQAIDQVINSAAKTYYMSGGLQPVPIVFRGPNGASAGVAAQHSQCFAAWYGHCPGLKVVSPWNSEDAKGLIKSAIRDNNPVVVLENELMYGVPFEFPPEAQSKDFLIPIGKAKIERQGTHITVVSHSRPVGHCLEAAAVLSKEGVECEVINMRTIRPMDMETIEASVMKTNHLVTVEGGWPQFGVGAEICARIMEGPAFNFLDAPAVRVTGADVPMPYAKILEDNSIPQVKDIIFAIKKTLNI,seq_56769b5578058b86,12(13)-epome +fold5_WT_idx007129,test,C[C@H](O)C=O,MSVPVQHPMYIDGQFVTWRGDAWIDVVNPATEAVISRIPDGQAEDARKAIDAAERAQPEWEALPAIERASWLRKISAGIRERASEISALIVEEGGKIQQLAEVEVAFTADYIDYMAEWARRYEGEIIQSDRPGENILLFKRALGVTTGILPWNFPFFLIARKMAPALLTGNTIVIKPSEFTPNNAIAFAKIVDEIGLPRGVFNLVLGRGETVGQELAGNPKVAMVSMTGSVSAGEKIMATAAKNITKVCLELGGKAPAIVMDDADLELAVKAIVDSRVINSGQVCNCAERVYVQKGIYDQFVNRLGEAMQAVQFGNPAERNDIAMGPLINAAALERVEQKVARAVEEGARVAFGGKAVEGKGYYYPPTLLLDVRQEMSIMHEETFGPVLPVVAFDTLEDAISMANDSDYGLTSSIYTQNLNVAMKAIKGLKFGETYINRENFEAMQGFHAGWRKSGIGGADGKHGLHEYLQTQVVYLQS,seq_28b27cb7a219c2c3,mn2+ +fold5_MD_idx007212,test,N=C(N)NCCC[C@H](N=C(O)[C@H](Cc1ccccc1)N=C(O)[C@@H]1CCCN1C(=O)[C@H](CO)N=C(O)[C@H](Cc1ccccc1)N=C(O)CN=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)C(=O)O,MAQACWGCYPWLVLICACAWGHPKSLNQREDVRNCSTSPPYLPVTAVNTTAQLTALREQMLTQNLSAYIIPDTDAHMSEYIGECDQRRAWITGFIGSAGIAVVTERKAALWTDSRYWTQAERQMDCNWELHKEVSTGHIVTWLLTEIPVGGRVGFDPFLFSIDSWESYDVALQDADRELVSITVNLVDLVWGSERPPLPNAPIYALQEAFAGSTWQEKVSNIRSQMQKHHERPTAVLLSALDETAWLFNLRSSDIPYNPFFYSYTLLTDSSIRLFANKSRFSSETLQYLNSSCNSSMCVQLEDYSQIRDSIQAYTSGDVKIWIGTRYTSYGLYEVIPKEKLVEDDYSPVMITKAVKNSREQALLKASHVRDAVAVIRYLAWLEKNVPTGTVDEFSGAKRVEEFRGEEEFFSGPSFETISASGLNAALAHYSPTKELHRKLSSDEMYLLDSGGQYWDGTTDITRTVHWGTPSAFQKEAYTRVLIGNIDLSRLVFPAATSGRVVEAFARKALWDVGLNYGLGTGHGIGNFLCVHEWPVGFQYGNIPMAEGMFTSIEPGYYQDGEFGIRLEDVALVVEAKTKYPGTYLTFEVVSLVPYDRKLIDVSLLSPEQLQYLNRYYQAIREKVGPELQRRGLLEELSWLQRHTEPLSARAAPTTSLGSLMTVSALAILGWSV,seq_5a60fbbf1219899a,ethyl 2-phenylacetate +fold5_MD_idx007247,test,CSCC[C@H](N=C(O)[C@H](Cc1c[nH]c2ccccc12)N=C(O)CN=C(O)[C@H](Cc1ccc(O)cc1)N=C(O)[C@H](C)N=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](CC(C)C)N=C(O)[C@H](Cc1c[nH]c2ccccc12)N=C(O)[C@@H]1CCCN1C(=O)CN=C(O)[C@@H]1CCC(O)=N1)C(O)=N[C@@H](CC(=O)O)C(O)=N[C@@H](Cc1ccccc1)C(=N)O,MDARHQPWFLVFATFLLVSGLPAPEKFVKDIDGGIDQDIFDINQGLGLDLFEGDIKLEANGKNSIIGDHKRWPHTIPYVLEDSLEMNAKGVILNAFERYRLKTCIDFKPWSGEANYISVFKGSGCWSSVGNIHAGKQELSIGTNCDRIATVQHEFLHALGFWHEQSRADRDDYVIIVWDRIQPGYEHNFNIYNDSVSDSLNVPYDYTSVMHYSKTAFQNGTESTIVTRISEFEDVIGQRMDFSDYDLLKLNQLYNCTSSLSFMDSCDFELENICGMIQSSGDSADWQRVSQVLSGPESDHSKMGQCKDSGFFMHFNTSILNEGATAMLESRLLYPKRGFQCLEFYLYNSGSGNDQLNIYTREYTTGQQGGVLTLQRQIKEVPIGSWQLHYVTLQVTKKFRVVFEGLRGPGTSSGGLSIDDINLSETRCPHHIWHIQNFTQILGGQDTSVYSPPFYSSKGYAFQIYMDLRSSTNVGIYFHLISGANDDQLQWPCPWQQATMTLLDQNPDIRQRMFNQRSITTDPTMTSDNGSYFWDRPSKVGVTDVFPNGTQFSRGIGYGTTVFITRERLKSREFIKGDDIYILLTVEDISHLNSTSAVPDPVPTLAVHNACSEVVCQNGGICVVQDGRAECKCPAGEDWWYMGKRCEKRGSTRDTVIIAVSSTVTVFAVMLIITLVSVYCTRRKYRKKARANTAAMTLENQHAF,seq_ecf95a5fcc072ebf,l-glutamine +fold5_WT_idx007387,test,O[C@@H]1C(c2ccccc2)=CC=C[C@@H]1O,MKLTGEVALITGGASGLGRALVDRFVAEGARVAVLDKSAERLRELEVAHGGNAVGVVGDVRSLQDQKRAAERCLAAFGKIDTLIPNAGIWDYSTALADLPEDKIDAAFDDIFHVNVKGYIHAVKACLPALVSSRGSVVFTISNAGFYPNGGGPLYTATKHAVVGLVRQMAFELAPHVRVNGVAPGGMNTDLRGPSSLGLSEQSISSVPLADMLKSVLPIGRMPALEEYTGAYVFFATRGDSLPATGALLNYDGGMGVRGFLTAAGGADLPEKLNINREGQE,seq_ece49a94962f7630,ampicillin +fold5_WT_idx007493,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MPKLIKERVPTPERPVEERIKDFKEVNLGYTFELAKKEAERCLQCPPEYAPCIKGCPVHINIPAFIAKIKEGDIKGALRIIWNDNTLPAITGRVCPQEDQCEGACVVGKVGDPVNIGKLERFVADYAREHGIEEELLREFTEKCDGSKGKVAVVGAGPAGLTCAGELAKMGYKVTIFEALHKPGGVLAYGIPEFRLPKEILDHELKKLKMLGVEIRTDHVVGKTVTLDELLQEYDAVFIGTGAGTPKLLNIPGILLDRIYSANEFLTRINLMKAYEFPEYDTPIAVGKKVIVIGAGNTAMDAARSALRLGAEVTIAYRRGREDMTAREEEIKHAEEEGVKFEFFLQPVEFIGDENGRVKAVKFERTKPLEERDSKGKRKIVGTGEYVTLEADTVIIAIGLEPNKIITEDGRLKTNPDGTIVVDENLMTSIPGVFAGGDAIRGEATVILAMGDGKRAAKAIDEYIRRKRGQNS,seq_6cfc7e5a275298fd,penicillin g +fold5_WT_idx007726,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MEILPIPAESFKVGFIGAGKMAESIARGVVASGVLPPNRICTAVHSNLNRRDVFESFGVNVFSTSEEVVKESDVVIFSVKPQVVKKAVTELKSKLSKNKILVSVAAGIKLNDLQEWSGQDRFIRVMPNTPAAVGEAASVMSLGTGATEEDGAIVAMLFGAVGKILKADEKMFDAVTGLSGSGPAYIFLAIEALADGGVAAGLPRELALSLASQTVSSWSCNDG,seq_9514edcc16846ef5,moxalactam +fold5_WT_idx007788,test,N=c1nc(O)c2c([nH]1)NCC(CN(C=O)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2,MKIAVIGQSLFGQEVYKELKNEGHMIVGVFTIPDKDGKVDPLAIEAEKDGVPVFKFPRWRLKGKAITEVVDQYKAVGAELNVLPFCSQFIPMEVIDHPKHGSIIYHPSLLPRHRGASAINWTLIHGDKKGGFTVFWADDGLDTGPILLQRECDVEPNDNVNSIYKRFLFPEGVKGMVEAVRLIATGKAPRIKQPEEGATYECIQKKENSKIDWNQPAEAIHNWIRGNDRVPGAWAEIDGKSVSFYGSTLLENDHFSSNGQPLEIPGASRAALVTKNGLVLFGNDGKMLLVKNLQFEDGKMIPGSQYFKAGVTSTVELSEDENRFAEQMRVVWKSILTNVEKIEDTTDFFKSGAASMDVVRLVEEVKLRAAQLQLQNEDVYMATSFQEFIQMCVRKLRGEDEEEEFNVDYVEKKLNNMTIHIPHQLFINGEFVDAEGGKTYKSINPTDGQAICDVSLAQISDVEKAVAAAKEAFEEGEWGKMNPRDRGKLLYKLADLMEQHQEELATIESIDSGAVYTLALKTHIGMSIQTFRYFAGWCDKIQGCTIPINQARPNRNLTFTKKEPIGVCGIVIPWNYPLMMLAWKTAACLAAGNTVVLKPAQVTPLTALKFAELTALAKFPKGVVNILPGSGSLVGQRLSDHPDVRKLGFTGSTEIGKHIMKSCAVSNVKKVSLELGGKSPLIIFNDCDLDKAVRMGMSSVFFNKGENCIAAGRLFIEESIHDIFLERVVSEIRKMKIGDPLDRSTDHGPQNHKAHLDKLVEYCEKGVKEGAKLVCGGKQVERPGFFFEPTVFTDVQDHMYIAVEESFGPVMIISKFSNGEVDKVLQRANATEFGLASGVFTRDISKALYVSEKLQAGTVFINTYNKTDVAAPFGGFKQSGFGKDLGQEALNEYLKTKCVTVEY,seq_b4ea21e1ab792d6d,zn2+ +fold5_WT_idx007901,test,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MPHIDNDVKLDFKDVLLRPKRSTLKSRSEVDLTRSFSFRNSKQTYSGVPIIAANMDTVGTFEMAKVLCKFSLFTAVHKHYSLVQWQEFAGQNPDCLEHLAASSGTGSSDFEQLEQILEAIPQVKYICLDVANGYSEHFVEFVKDVRKRFPQHTIMAGNVVTGEMVEELILSGADIIKVGIGPGSVCTTRKKTGVGYPQLSAVMECADAAHGLKGHIISDGGCSCPGDVAKAFGAGADFVMLGGMLAGHSESGGELIERDGKKYKLFYGMSSEMAMKKYAGGVAEYRASEGKTVEVPFKGDVEHTIRDILGGIRSTCTYVGAAKLKELSRRTTFIRVTQQVNPIFSEAC,seq_fe4f64357200e822,n-formimino-l-glutamate +fold5_WT_idx007903,test,O=N[O-],MGAAGSSALARFVLLAQSRPGWLGVAALGLTAVALGAVAWRRAWPTRRRRLLQQVGTVAQLWIYPVKSCKGVPVSEAECTAMGLRSGNLRDRFWLVINQEGNMVTARQEPRLVLISLTCDGDTLTLSAAYTKDLLLPIKTPTTNAVHKCRVHGLEIEGRDCGEATAQWITSFLKSQPYRLVHFEPHMRPRRPHQIADLFRPKDQIAYSDTSPFLILSEASLADLNSRLEKKVKATNFRPNIVISGCDVYAEDSWDELLIGDVELKRVMACSRCILTTVDPDTGVMSRKEPLETLKSYRQCDPSERKLYGKSPLFGQYFVLENPGTIKVGDPVYLLGQ,seq_3159df18adf489c1,n(omega)-methyl-l-arginine +fold5_WT_idx007907,test,CN1C=CC(C2C=CN(C)C=C2)C=C1,MNKRIVTTALALATLLGVALLSGCQDVSTELKAPKYKTGIAETETKMSAFKGQFPQQYASYMKNNEDRIMTDYKGSVPYHKNDNVNPLPKGFKHAQPYLKNLWLGYPFMYEYNETRGHTYAIDDFLNIDRINRFAADGKGNLPATCWNCKTPKMMEWVSQYGDKFWSMDVNEFRAKDKINAHDETIGCANCHDPATMELRLYSEPLKDWLKRSGKDWQKMSRNEKRTLVCAQCHVEYYFTHKDNGPAAKPVFPWDNGFNPEDMYQYYKGHGAKGPDGKPGPFVDWVHAASKVPMIKMQHPEYETFQDGPHGAAGVSCADCHMQYVREDGKKISSHWMTSPMKDPEMRACRQCHADKTGEYLRQRVLYTQQKTFDQLLKAQEMSVKAHEAVRLANAYEGHRAANYEALMAEAREMVRKGQLFWDYVSAENSVGFHNPAKALDTLMTSMECSQKAVDLATEATDFGIAPALAGDIKKLVPPILTLSRKLQQDPEFLKQNPWTRLLPALPKAEQVWE,seq_8c81bbde6c95f2d5,l-arginine +fold5_WT_idx007912,test,[No],MNSEPVYPRFPFARPSGDEPPAEFHRLLRECPVSRVELWDGSHPWLVVKHKDVCEVLTDPRLSKVRQRDGFPEMSPGGKAAARNRPTFVDMDAPDHMHQRSMVSAFFNDEYVESRLPFIRDTVQHYLDRLIRAGKDGKEVDLVKHFALPIPSHIIYDILGIPIEDFEYLSGCDATRTNGSSTAAAAQAANKEILEYLERLVDKKTTNPSHDVISTLVIQQLKPGHIEKLDVVQIAFLLLVAGNATVVSMIALGVVTLLEHPDQLSRLLEDPSLSNLFVEELCRFHTASALATRRVATVDIELRGQKIRAGEGIIASNQAANRDPEVFPDPDTFDMFRKRGPEEALGFGYGDHRCIAEMLARAELETVFSTLFQTLPSLKLAIPKSEIQWTPPTRDVGIVGLPVTWDRD,seq_796c486ec0e44a71,1-(5'-phosphoribosyl)-5-formamido-4-imidazolecarboxamide +fold5_WT_idx007973,test,O=C1O[C@H]([C@@H](O)CO)C(=O)C1=O,MSGDATRTLGKGSQPPGPVPEGLIRIYSMRFCPYSHRTRLVLKAKDIRHEVVNINLRNKPEWYYTKHPFGHIPVLETSQCQLIYESVIACEYLDDAYPGRKLFPYDPYERARQKMLLELFCKVPHLTKECLVALRCGRECTNLKAALRQEFSNLEEILEYQNTTFFGGTCISMIDYLLWPWFERLDVYGILDCVSHTPALRLWISAMKWDPTVCALLMDKSIFQGFLNLYFQNNPNAFDFGLC,seq_44ab2f520f1e6fc8,adp +fold5_WT_idx007978,test,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MSGDATRTLGKGSQPPGPVPEGLIRIYSMRFCPYSHRTRLVLKAKDIRHEVVNINLRNKPEWYYTKHPFGHIPVLETSQCQLIYESVIACEYLDDAYPGRKLFPYDPYERARQKMLLELFCKVPHLTKECLVALRCGRECTNLKAALRQEFSNLEEILEYQNTTFFGGTCISMIDYLLWPWFERLDVYGILDCVSHTPALRLWISAMKWDPTVCALLMDKSIFQGFLNLYFQNNPNAFDFGLC,seq_44ab2f520f1e6fc8,2-hydroxy-datp +fold5_WT_idx007994,test,[O-][Cl+2]([O-])[O-],MSTDSDAETVDLADGVDHQVAMVMDLNKCIGCQTCTVACKSLWTEGGGRDYMYWNNVETKPGKGYPRNWEESGGGWKSSEHKERKPGQIPDKEDYGDAWEFNHEEIMYNGSDRPLRPDSDPEWGPNWDEDQGTGEYPNSYYFYLPRICNHCTHPSCVEACPRKAIYKREEDGIVLIDQERCRGYRYCVEGCPYKKVYYNATQKTSEKCIFCYPRIEGEGPDGKTFAPACAEDCPPQLRLVGFLDDEQGPIHKLVEEYEVALPLHPEYQTQPNVYYIPPFAPPQHSEDGESVDVDRIPRNYLEELFGERVHDALDTIEREREKVNRGGGSELLDMLTDTNPARKFRLEVFDDD,seq_0b3d9ca3d7f3f229,gtp +fold5_MD_idx008009,test,N=C(O)N=C1N=C(O)NC1(O)C(=O)O,MIALSQFNSLSKDEAAGLLAPCVALPAWGETLVSLRPFASRHALLQTAREAMANWGEDELNAALSAHPRIGEKPTGSQAHAALSRQEESSVDSENERLAQALREGNARYEARFGRVFLIRAKGRSGEEILQALTRRLQHTADEEVAEALAQLREITMLRLEGAIGE,seq_754f31e5145b45b2,ctp +fold5_WT_idx008032,test,C=Cc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[n-]2)c(C)c5C=C)C(C)=C4CCC(=O)O)C(CCC(=O)[O-])=C3C.[Zn+2],MPSDYAEIRNRVEHYFDRTATRAWARLTTADEKVSKVRQTVREGRDTMRAVMLSRLPDDLTGCRVMDAGCGTGLTTVELARRGADVVAVDISPQLIDIAKDRLPPELRGKVSFHVGDMADPALGQFDYVVAMDSLIYYRAPDIGRVLTELGKRTHSAIVFTVAPKTAFLMAFWWLGKLFPRSNRSPVMIPHALDKLQRHAGDSLIKIDRVARGFYISECLEYRP,seq_72a46cfb6b0fb818,gdp +fold5_WT_idx008055,test,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MAQFYSAKRRTTTRQIITVSVNDLDSFGQGVARHNGKTLFIPGLLPQENAEVTVTEDKKQYARAKVVRRLSDSPERETPRCPHFGVCGGCQQQHASVDLQQRSKSAALARLMKHDVSEVIADVPWGYRRRARLSLNYLPKTQQLQMGFRKAGSSDIVDVKQCPILAPQLEALLPKVRACLGSLQAMRHLGHVELVQATSGTLMILRHTAPLSSADREKLERFSHSEGLDLYLAPDSEILETVSGEMPWYDSNGLRLTFSPRDFIQVNAGVNQKMVARALEWLDVQPEDRVLDLFCGMGNFTLPLATQAASVVGVEGVPALVEKGQQNARLNGLQNVTFYHENLEEDVTKQPWAKNGFDKVLLDPARAGAAGVMQQIIKLEPIRIVYVSCNPATLARDSEALLKAGYTIARLAMLDMFPHTGHLESMVLFSRVK,seq_c96d766582e71409,2-oxohexanoate +fold5_WT_idx008112,test,CC1=CC(=O)c2ccccc2C1=O,MAALLGIVSPVTFTGKHPVNSRSRRRTVVKCSNERRILFNRIAPVYDNLNDLLSLGQHRIWKNMAVSWSGAKKGDYVLDLCCGSGDLAFLLSEKVGSTGKVMGLDFSSEQLAVAATRQSLKARSCYKCIEWIEGDAIDLPFDDCEFDAVTMGYGLRNVVDRLRAMKEMYRVLKPGSRVSILDFNKSNQSVTTFMQGWMIDNVVVPVATVYDLAKEYEYLKYSINGYLTGEELETLALEAGFSSACHYEISGGFMGNLVAMR,seq_9c35fdf52df7f3cf,l-tyrosine +fold5_WT_idx008133,test,N=C(N)NCCC[C@H](N)C(=O)O,MRHVQEARAVPAEHEARPAPVTMPANGSPYRLGAALLQSLAQEMNALAEQASALLSMPPESLSLDADAFAQIARRNVPRWHFAMLNDTERNTALMTALERGIPAGATVLDIGSGSGLLAMAAARAGAGRVFTCEMNPLLAEIARNVISAHGMSDVITVIGKPSTALDPVRDLGGPVDVLVSEIVDCGLIGEGLLPSVRHAREHLLKPDGIMLPSAARLHGRLVSSDEVLKLNQVTTAGGFDVSLMNTVATRGHFPVRLDTWPHRFLSEAAPLVEFDLARSALEPGERPLALTATADGEVQALAVWFELDMGSGITLSNPPDNPRSHWMQGWVPLDKPVPVKAGETLALRLGWSDFTLRVSI,seq_6999844ed25cc6be,phosphoenolpyruvate +fold5_WT_idx008173,test,O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MASIEKVANCIRCLAADIVQGGKSGHPGTPMGMAPMSAVLWTEVMKYNSQDPDWVDRDRFVMSNGHGCALQYALLHMAGYNLTMDDLKGFRQDGSRTPGHPERFVTPGVEVTTGPLGQGIANAVGLAIAEAHLAATFNRPGYNIVDHYTYVYCGDGCLMEGVCQEALSLAGHLALEKLIVIYDSNYISIDGSTSLSFTEQCHQKYVAMGFHVIEVKNGDTDYEGLRKALAEAKATKGKPKMIVQTTTIGFGSSKQGTEKVHGAPLGEEDIANIKAKFGRDPQKKYDVDDDVRAVFRMHIDKCSAEQKAWEELLAKYTAAFPAEGAAFVAQMRGELPSGWEAKLPTNSSAIATRKASENCLAVLFPAIPALMGGSADLTPSNLTRPASANLVDFSSSSKEGRYIRFGVREHAMCAILNGLDAHDGIIPFGGTFLNFIGYALGAVRLAAISHHRVIYVATHDSIGVGEDGPTHQPVELVAALRAMPNLQVIRPSDQTETSGAWAVALSSIHTPTVLCLSRQNTEPQSGSSIEGVRHGAYSVVDVPDLQLVIVASGSEVSLAVDAAKALSGELRVRVVSMPCQELFDAQPDTYRQAVLPAGVPVVSVEAYVSFGWEKYSHAHVGMSGFGASAPAGVLYKKFGITVEEVVRTGRELAKRFPDGTAPLKNSSFSKM,seq_5c6df34d2e567d83,1-(2-carboxyphenylamino)-1-deoxy-d-ribulose 5-phosphate +fold5_WT_idx008185,test,CC(=O)C(=O)[O-],MATTAAAAAATLSAAATAKTGRKNHQRHHVLPARGRVGAAAVRCSAVSPVTPPSPAPPATPLRPWGPAEPRKGADILVEALERCGVSDVFAYPGGASMEIHQALTRSPVITNHLFRHEQGEAFAASGYARASGRVGVCVATSGPGATNLVSALADALLDSVPMVAITGQVPRRMIGTDAFQETPIVEVTRSITKHNYLVLDVEDIPRVIQEAFFLASSGRPGPVLVDIPKDIQQQMAVPVWDTSMNLPGYIARLPKPPATELLEQVLRLVGESRRPILYVGGGCSASGDELRRFVELTGIPVTTTLMGLGNFPSDDPLSLRMLGMHGTVYANYAVDKADLLLAFGVRFDDRVTGKIEAFASRAKIVHIDIDPAEIGKNKQPHVSICADVKLALQGLNALLDQSTTKTSSDFSAWHNELDQQKREFPLGYKTFGEEIPPQYAIQVLDELTKGEAIIATGVGQHQMWAAQYYTYKRPRQWLSSAGLGAMGFGLPAAAGASVANPGVTVVDIDGDGSFLMNIQELALIRIENLPVKVMVLNNQHLGMVVQWEDRFYKANRAHTYLGNPECESEIYPDFVTIAKGFNIPAVRVTKKSEVRAAIKKMLDTPGPYLLDIIVPHQEHVLPMIPSGGAFKDMILDGDGRTVY,seq_e3a5cbe5ebaf63d4,ctp +fold5_WT_idx008186,test,CC(=O)C(=O)[O-],MVHVKMKGSKMLFEALLKEGVDTIFGIPGGAIINVYDELCNYEDKINFYLFRHEQGATHAADGYARVTGKPGVVIVTSGPGATNTVTGIATAYMDSIPIVVITGQVPTSFIGTDAFQEVDVTGITMPITKHNHLVTSIEELPYAIKEMFYVATTGRPGPVLLDFPKDIQTAEGEFNYPDTVEIPGYKPTVKGHPKQIKKAVELLKESKRPVVIVGGGANLSGAMDLVNQFIDKFKVPAVSTLMGRGVNPSDEKLYYEGIGMHGTYYGNYAVANADLIIALGVRFSDRILGNPRTFAKNARIVHVDIDPAEIGKNVRVDVPIVGDLKSVLEEFLKYEIETDFSDWIEELQEIKKKYPLTYKRDGKLIKPQYVVEKVNEVFPDDTVVVADVGQNQMWVAQFYKFKHQRSFLCSGGLGTMGYALPAGIGAKIGAPDKEVVVFAGDGGFQMNIQELMTIKRYNLPVKIIVMDNKALGMVRQWQQLFFNCRYSATILSDNPDFAKIAEAVGIKAMRIEKPDQVDEAIEKLAKSKEPMLIHAVVDPAENVLPMVPPGGDVGTPLIEAPYDETFVERVLKVIEESRRGDER,seq_30ea76828e9653cd,phosphoenolpyruvate +fold5_WT_idx008283,test,CCCCCCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MQLVDRVRGAVTGMSRRLVVGAVGAALVSGLVGAVGGTATAGAFSRPGLPVEYLQVPSPSMGRDIKVQFQSGGANSPALYLLDGLRAQDDFSGWDINTPAFEWYDQSGLSVVMPVGGQSSFYSDWYQPACGKAGCQTYKWETFLTSELPGWLQANRHVKPTGSAVVGLSMAASSALTLAIYHPQQFVYAGAMSGLLDPSQAMGPTLIGLAMGDAGGYKASDMWGPKEDPAWQRNDPLLNVGKLIANNTRVWVYCGNGKPSDLGGNNLPAKFLEGFVRTSNIKFQDAYNAGGGHNGVFDFPDSGTHSWEYWGAQLNAMKPDLQRALGATPNTGPAPQGA,seq_9cb137f4583af595,"2,4-dimethylbenzaldehyde" +fold5_WT_idx008340,test,O=C(CO)COP(=O)(O)O,MDAEAEVVHPVGIEMVHRTRPEDAFPRNWVRLGRDRFAVEAVLPHDHPFFAPVGDDLHDPLLVAEAMRQAAMLAFHAGYGIPLGYHFLLTELDYVCHPEHLGVGGEPTEIGLEVFCSDLKWRAGLPAQGRVGWAVHRGDRLAATGVAATRFSTPKAYRRMRGDVPVEGISLPETAPVPASPAGRARVEDVVLSGTGREGVWELRVDTRHPTLFQRPNDHVPGMLLLEAARQAACLVAGPAGIVPVEARTRFHRYSEFGSPCWIGAVVQPGADEDTVTVRVTGHQDGETVFSTVLSGPRAHG,seq_bd5311f6c3ca32ed,mn2+ +fold5_WT_idx008436,test,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MSELTLRTIADEDDYESYMASAYSVFLRDPQKDEIEVNRKFTELDRMIGFHDGKKWVATTGAFSRHVVLPGGAVVPVAAVTAVTVSPTHRRRGLLTTMMRHQLADIRSRGESLAMLFASEALIYGRFGYGVATESAELSGQVRELAFRPTVDLGDGTLEEVSAETFLASAPAIYDAVIPGLPGQMSRTPEWWASWTLDSEELQKESGKVRFVLHYESDGTASGFAIYRPKPGWGDAGPNAELHVQEVLGTNPRSYARTWRYLLDMDLVRKIKYHGASVQEELRYLVANHPSLECVVSDAIQVRLVDIPRALAQRRYAADVDVVLEVTDDFLPENSGRYRLRGGLDHASCEITTDDADIALTVRDLGSVYMGGVSLQVLASAGLVTELRAGAVQRAATAFGWPVAPSAPDDF,seq_c1b80e9657a3f792,2-phospho-d-glycerate +fold5_MD_idx008544,test,[Fe+2],MTQKLAVVLFNLGGPDGPDAVRPFLFNLFRDPAIIGAPALIRYPLAALISTTREKSAKANYAIMGGGSPLLPETEKQARALEAALALAMPGVEAKCFIAMRYWHPLTDETARQVAAFAPDQVVLLPLYPQFSTTTTGSSLKAWKKTYKGSGVQTTVGCYPTEGGLIEAHARMIRESWEKAGSPTNIRLLFSAHGLPEKVILAGDPYQKQVEATAAAVAAHLPPQIEWTVCYQSRVGPLKWIGPSTDDEIRRAGGEDKGVMITPIAFVSEHVETLVELDHEYAELAEEVGAAPYLRVSALGTAPEFIDGLAKAVRDSVGKAPGTVSSACGWRCGADWSKCPSREGASA,seq_134faa8940114307,l-homocysteine +fold5_WT_idx008611,test,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MTDTTILQNNTHVIKPKKSVALSGVPAGNTALCTVGKSGNDLHYRGYDILDLAEHCEFEEVAHLLIHGKLPTRDELNAYKSKLKALRGLPANVRTVLEALPAASHPMDVMRTGVSALGCTLPEKEGHTVSGARDIADKLLASLSSILLYWYHYSHNGERIQPETDDDSIGGHFLHLLHGEKPTQSWEKAMHISLVLYAEHEFNASTFTSRVIAGTGSDVYSAIIGAIGALRGPKHGGANEVSLEIQQRYETPDEAEADIRKRVENKEVVIGFGHPVYTIADPRHQVIKRVAKQLSEEGGSLKMYHIADRLETVMWETKKMFPNLDWFSAVSYNMMGVPTEMFTPLFVIARVTGWAAHIIEQRQDNKIIRPSANYTGPEDRPFVSIDDRC,seq_4796163ba867bf60,mg2+ +fold5_WT_idx008614,test,CCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MTDTTILQNNTHVIKPKKSVALSGVPAGNTALCTVGKSGNDLHYRGYDILDLAEHCEFEEVAHLLIHGKLPTRDELNAYKSKLKALRGLPANVRTVLEALPAASHPMDVMRTGVSALGCTLPEKEGHTVSGARDIADKLLASLSSILLYWYHYSHNGERIQPETDDDSIGGHFLHLLHGEKPTQSWEKAMHISLVLYAEHEFNASTFTSRVIAGTGSDVYSAIIGAIGALRGPKHGGANEVSLEIQQRYETPDEAEADIRKRVENKEVVIGFGHPVYTIADPRHQVIKRVAKQLSEEGGSLKMYHIADRLETVMWETKKMFPNLDWFSAVSYNMMGVPTEMFTPLFVIARVTGWAAHIIEQRQDNKIIRPSANYTGPEDRPFVSIDDRC,seq_4796163ba867bf60,mg2+ +fold5_MD_idx008690,test,O=C[C@H](O)COP(=O)(O)O,MRHPVVMGNWKLNGSKEMVVDLLNGLNAELEGVTGVDVAVAPPALFVDLAERTLTEAGSAIILGAQNTDLNNSGAFTGDMSPAMLKEFGATHIIIGHSERREYHAESDEFVAKKFAFLKENGLTPVLCIGESDAQNEAGETMAVCARQLDAVINTQGVEALEGAIIAYEPIWAIGTGKAATAEDAQRIHAQIRAHIAEKSEAVAKNVVIQYGGSVKPENAAAYFAQPDIDGALVGGASLDAKSFAAIAKAAAEAKA,seq_85cea152ac521637,n(omega)-(l-arginino)succinate +fold5_WT_idx008801,test,O=P(O)(O)OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,MNSKPMLNAYPDSLGRNLGDIVTLLKTEALQNVFSSFYILPSLYHSDLDRGFSVIDYDLNEQLANREDLDRLKNMGIDLKLDFILNHASAQSPQFRDLVEKGEASAYRDFFIDWNHFWEGHGTMTEEGYIQPDESCLKQMFFRKPGLPILMVEFPDGKKVPYWNTFYQEVHGRQYLGQMDVNIQSPKVWEFYRETLEKIASYGAAIVRLDAFAYAPKTPGKKNFLNDPETWELLQKIHALAEPLGLTLLPEIHAAYDEKIYETLAEKGYATYDFFLPGLVIDAIENRRGTYLAAWAKEIVEKKISTVNMLGCHDGIPLLDLKGLLPEEEIQSLIERIVSRGGMVKNLHGQKNLYYQVNATYYSALGASDEKMLLARAIQMFMPGKPQVWYLDLFAGKNDHEAVRRAGESGHKEINRTNLSTDQITEGLKKDVVQKQLALIRMRNTHKAFSEGAEVAISGGERSLEIRWEYNSAFATLYVNFESGTYTIVESK,seq_3084fb73d645b947,"n6-(1,2-dicarboxyethyl)-amp" +fold5_WT_idx008843,test,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C,MDNQNGRISIALLPFLAHGHISPFFELAKQLAKRNCNVFLCSTPINLSSIKDKDSSASIKLVELHLPSSPDLPPHYHTTNGLPSHLMLPLRNAFETAGPTFSEILKTLNPDLLIYDFNPSWAPEIASSHNIPAVYFLTTAAASSSIGLHAFKNPGEKYPFPDFYDNSNITPEPPSADNMKLLHDFIACFERSCDIILIKSFRELEGKYIDLLSTLSDKTLVPVGPLVQDPMGHNEDPKTEQIINWLDKRAESTVVFVCFGSEYFLSNEELEEVAIGLEISTVNFIWAVRLIEGEKKGILPEGFVQRVGDRGLVVEGWAPQARILGHSSTGGFVSHCGWSSIAESMKFGVPVIAMARHLDQPLNGKLAAEVGVGMEVVRDENGKYKREGIAEVIRKVVVEKSGEVIRRKARELSEKMKEKGEQEIDRALEELVQICKKKKDEQ,seq_6962b90716feeb84,s-ribosyl-l-homocysteine +fold5_WT_idx008875,test,O=c1nc([O-])ccn1[C@@H]1O[C@H](COP(=O)([O-])OP(=O)(O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O.[Na+].[Na+],MFKISIILPTYNVEQYIARAIESCINQTFKDIEIIVVDDCGNDNSINIAKEYSKKDKRIKIIHNEKNLGLLRARYEGVKVANSPYIMFLDPDDYLELNACEECIKILDEQDEVDLVFFNAIVESNVISYKKFDFNSGFYSKKEFVKKIIAKKNLYWTMWGKLIRKKLYLEAFASLRLEKDVKINMAEDVLLYYPMLSQAQKIAYMNCNLYHYVPNNNSICNTKNEVLVKNNIQELQLVLNYLRQNYILNKYCSVLYVLIKYLLYIQIYKIKRTKLMVTLLAKINILTLKILFKYKKFLKQC,seq_9a7fe2667b7d9b14,l-alanine +fold5_WT_idx008993,test,O=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O,MIIQTPSRIHMGLIDLNGSIGRVDGGIGLALEEPNIKIEGKESDDISIEFDKKLIEKYGEDYIKSVRDRVYNTAIKVLDVIGGEGVDLKILSLFPAHSGLGSGTQLSLAVGKLISKIYNKEMNAYNIAKITGRGGTSGIGIGAFEYGGFLIDGGHSFGKGKDKEDFRPSSASKGVKPAPIIFRHDFDWETILIIPKGEHVYGKKEVDIFKKYCPVPLNEVEKICHLVLMKMMPAVVEKNLDDFGEVINKLQYLGFKKVELSLQSDIVKDLINELHKDVYAGLSSFGPTIYAFGDKKLIVEKANDIFDKYGVYGEIIITKANNVGHKIW,seq_5508ed63f2c5fb1b,d-glyceraldehyde 3-phosphate +fold5_WT_idx009052,test,CC(C)=CCOP(=O)(O)OP(=O)(O)O,MANRVSNDPDAVSQNEVQAAKRPDIAQNTDNVDSTPYRILTQFLTFPDEAQKGWWEDSGSLLSRLLQVARYDVHDQYATLLFLYKHLIPFMGPYPQRRRCVFEPYGAPIEYSINFQENKKEILRIVLDLVSIPYCTKDNPSHLDCVAAFESTLGQISPKVYNRDLYKHFADDLLPTKKDDEELTLHEMITDSNSLPAVALWGFVLEEGGDVTIKGYINPQPNAKAVGASPRERLNESLQKLDSMVDYSDSLKLVREYTMEGSWHTGDQLVSWDYGPPEVSRIKMYGAAPENVSPATIRDVWTLGGRVDKETSRKGLELAIKLWELIHMQMESPPMDRKREFLMHGMLWHYEVWPGAQYPVPKIYLPAAGTNDGRVAETISKFFYSLGWKERAESYPQMLKDIFPDVDLSQSSRLQTWISFSYTEQGGAYSTVYYQAATRSTEFLAE,seq_2de9ed9dc64b74d0,d-glucose +fold5_WT_idx009182,test,CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O,MASAILASLLHPSEVLALVQYKLSPKTQHDYSNDKTRQRLYHHLNMTSRSFSAVIQDLDEELKDAICLFYLVLRGLDTIEDDMTIDLDTKLPYLRTFHEIIYQKGWTFTKNGPNEKDRQLLVEFDAIIEGFLQLKPAYQTIIADITKRMGNGMAHYATAGIHVETNADYDEYCHYVAGLVGLGLSEMFSACGFESPLVAERKDLSNSMGLFLQKTNIARDYLEDLRDNRRFWPKEIWGQYAETMEDLVKPENKEKALQCLSHMIVNAMEHIRDVLEYLSMIKNPSCFKFCAIPQVMAMATLNLLHSNYKVFTHENIKIRKGETVWLMKESDSMDKVAAIFRLYARQINNKSNSLDPHFVDIGVICGEIEQICVGRFPGSTIEMKRMQAGVLGGKTGTVLAAAAAVAGAVVINNALA,seq_c1351b6af3dce7f6,chorismate +fold5_WT_idx009204,test,NCCCCNCCCN,MAELAKSAVLVSSCTDDLLGDAKQVVVGPNQEDLHSAEAVLNRYSTVGFQASNLARAFSICEMMLTPQSPSPSLMPTEGDQASESPVMVQPTLFVGVTANLFGTGCREAIRFLCTECVPLPNGVEPATPLDDMAGISCDGTGALKPSPCDSRALIHVLVVSGGAMEHDIRRACESYKLSRDGAEEEGEQFHHPVERDRSRSKGTDCHFGNVRYNSSGVASRNLFSCVMRCLVKRLAEAQRKEKANREAAPIPEAYYDVCSWAITPSTLWYMAGLWMADIFTEALQETGEVTDEKVASEEGLKRAKSTVLYWAARNGVPIFSPSLTDGDIMEFILTAGDTGVPLLQLDLVADIHRLNRLAMRSRRTGMMILGGGVVKHHVCNANLMRNGADYAVFLNNAQEFDGSDAGARPGEAVSWGKLRLDSTAVKVYSEVTIVFPLIVVHVFVAWVRMMRSKGKENIRS,seq_bbe6c168a1625914,"2',4'-dihydroxychalcone" +fold5_WT_idx009224,test,C=C(OP(=O)(O)O)C(=O)O,MAGFKGVKLALKSEERRETVVEVEGVRIGGGSKAVIAGPCSVESWEQVREAALAVKEAGAHMLRGGAFKPRTSPYSFQGLGLEGLKLLRRAGDEAGLPVVTEVLDPRHVETVSRYADMLQIGARNMQNFPLLREVGRSGKPVLLKRGFGNTVEELLAAAEYILLEGNWQVVLVERGIRTFEPSTRFTLDVAAVAVLKEATHLPVIVDPSHPAGRRSLVPALAKAGLAAGADGLIVEVHPNPEEALSDAKQQLTPGEFARLMGELRWHRLL,seq_106b26e6f9be0205,l-aspartate +fold5_WT_idx009255,test,Nc1c(O)nc(O)nc1NC[C@H](O)[C@H](O)[C@H](O)CO,MAGISQHGKAFIRPKAKAHLLIVEARFHDDLADALLDGATSALEEAGATYDVVTVPGSLEIPAVITFALDGAAEGGTNYDGFVALGTIIRGDTYHFDIVANESSRALMDMSVQDSVCIGNGILTTENDAQAWTRAKRSEGDKGGFAARAALTMIALKEQLGARS,seq_9922dc24b9d26f76,l-glutamate +fold5_WT_idx009257,test,N[C@@H](Cc1ccccc1O)C(=O)O,MSIGAEIDSLVPAPPGLNGTAAGYPAKTQKELSNGDFDAHDGLSLAQLTPYDVLTAALPLPAPASSTGFWWRETGPVMSKLLAKANYPLYTHYKYLMLYHTHILPLLGPRPPLENSTHPSPSNAPWRSFLTDDFTPLEPSWNVNGNSEAQSTIRLGIEPIGFEAGAAADPFNQAAVTQFMHSYEATEVGATLTLFEHFRNDMFVGPETYAALRAKIPEGEHTTQSFLAFDLDAGRVTTKAYFFPILMSLKTGQSTTKVVSDSILHLALKSEVWGVQTIAAMSVMEAWIGSYGGAAKTEMISVDCVNEADSRIKIYVRMPHTSLRKVKEAYCLGGRLTDENTKEGLKLLDELWRTVFGIDDEDAELPQNSHRTAGTIFNFELRPGKWFPEPKVYLPVRHYCESDMQIASRLQTFFGRLGWHNMEKDYCKHLEDLFPHHPLSSSTGTHTFLSFSYKKQKGVYMTMYYNLRVYST,seq_25ac3e62cec2644b,l-glutamate +fold5_WT_idx009431,test,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MIPVTATLIRHRLRHLRHRIRFKSTSVSPFHLPLNHPTYLIWSANTSLGKTLVSTGIAASFLLQQPSSSATKLLYLKPIQTGFPSDSDSRFVFSKLDSLSLRRQIPISISNSVLHSSLPAAKSLGLNVEVSESGMCSLNFRDEKTVTGAPELLCKTLYAWEAAISPHLAAERENATVEDSVVLQMIEKCLKEEMECGVKSEKSDLLCLVETAGGVASPGPSGTLQCDLYRPFRLPGILVGDGRLGGISGTIAAYESLKLRGYDIAAVVFEDHGLVNEVPLTSYLRNKVPVLVLPPVPKDPSDDLIEWFVESDGVFKALKETMVLANLERLERLNGMAKLAGEVFWWPFTQHKLVHQETVTVIDSRCGENFSIYKASDNSSLSQQFDACASWWTQGPDPTFQAELAREMGYTAARFGHVMFPENVYEPALKCAELLLDGVGKGWASRVYFSDNGSTAIEIALKMAFRKFCVDHNFCEATEEEKHIVVKVIALRGSYHGDTLGAMEAQAPSPYTGFLQQPWYTGRGLFLDPPTVFLSNGSWNISLPESFSEIAPEYGTFTSRDEIFDKSRDASTLARIYSAYLSKHLQEHSGVRQSAHVGALIIEPVIHGAGGMHMVDPLFQRVLVNECRNRKIPVIFDEVFTGFWRLGVETTTELLGCKPDIACFAKLLTGGMVPLAVTLATDAVFDSFSGDSKLKALLHGHSYSAHAMGCATAAKAIQWFKDPETNHNITSQGKTLRELWDEELVQQISSHSAVQRVVVIGTLFALELKADASNSGYASLYAKSLLIMLREDGIFTRPLGNVIYLMCGPCTSPEICRRLLTKLYKRLGEFNRT,seq_bbcbf42d1b5be8f3,atp +fold5_WT_idx009501,test,C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O,MNALPTSLLQRLLERPAPFALLYRPESNGPGLLDVIRGEALELHGLADLPLDEPGPGLPRHDLLALIPYRQIAERGFEALDDGTPLLALKVLEQELLPLEQALALLPNQALELSEEGFDLDDEAYAEVVGRVIADEIGRGEGANFVIKRRFQARIDGYATASALSFFRQLLLREKGAYWTFIVHTGERTLVGASPERHISVRDGLAVMNPISGTYRYPPAGPNLAEVMEFLDNRKEADELYMVVDEELKMMARICEDGGRVLGPYLKEMAHLAHTEYFIEGQTSRDVREVLRETLFAPTVTGSPLESACRVIRRYEPQGRGYYSGVAALIGGDGQGGRTLDSAILIRTAEIEGDGRLRIGVGSTIVRHSDPLGEAAESRAKASGLIAALKSQAPQRLGSHPHVVAALASRNAPIADFWLRGASERQQLQADLSGREVLIVDAEDTFTSMIAKQLKSLGLTVTVRGFQEPYSFDGYDLVIMGPGPGNPTEIGQPKIGHLHLAIRSLLSERRPFLAVCLSHQVLSLCLGLDLQRRQEPNQGVQKQIDLFGAAERVGFYNTFAARALQDRIEIPEVGPIEISRDRETGEVHALRGPRFASMQFHPESVLTREGPRIIADLLRHALVERRP,seq_6f42afaf8439cc3c,1-butanol +fold5_WT_idx009559,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MTNKVVILGSTNVDQFLTVERYAQPGETLHVEEAQKAFGGGKGANQAIATARMQADTTFITKIGTDGVADFILEDFKVAHIDTSYIIKTAEAKTGQAFITVNAEGQNTIYVYGGANMTMTPEDVINAKDAIINADFVVAQLEVPIPAIISAFEIAKAHGVTTVLNPAPAKALPNELLSLIDIIVPNETEAELLSGIKVTNEQSMKDNANYFLSIGIKTVLITLGKQGTYFATKNQSQHIEAYKVNAIDTTAAGDTFIGAFVSRLNKSQDNLADAIDFGNKASSLTVQKHGAQASIPLLEEVNQV,seq_0dc259724428f117,nadp+ +fold5_WT_idx009573,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MLIILTGLPGVGKSTFSKNLAKILSKNNIDVIVLGSDLIRESFPVWKEKYEEFIKKSTYRLIDSALKNYWVIVDDTNYYNSMRRDLINIAKKYNKNYAIIYLKASLDVLIRRNIERGEKIPNEVIKKMYEKFDEPGKKYKWDEPFLIIDTTKDIDFNEIAKKLIEKSKEIPKFYVLEENKNKNNNISDKIDKETRKIVSEYIKSKKLDKDKIKEVVELRKEFLKKIKKMEEVDADRVLKEFKDLLNSY,seq_2519e91ef2bb079d,benzaldehyde +fold5_WT_idx009584,test,O=C(CO)[C@@H](O)[C@H](O)CO,MAEHAPRRCCLGWDFSTQQVKVVAVDAELNVFYEESVHFDRDLPEFGTQGGVHVHKDGLTVTSPVLMWVQALDIILEKMKASGFDFSQVLALSGAGQQHGSIYWKAGAQQALTSLSPDLRLHQQLQDCFSISDCPVWMDSSTTAQCRQLEAAVGGAQALSCLTGSRAYERFTGNQIAKIYQQNPEAYSHTERISLVSSFAASLFLGSYSPIDYSDGSGMNLLQIQDKVWSQACLGACAPHLEEKLSPPVPSCSVVGAISSYYVQRYGFPPGCKVVAFTGDNPASLAGMRLEEGDIAVSLGTSDTLFLWLQEPMPALEGHIFCNPVDSQHYMALLCFKNGSLMREKIRNESVSRSWSDFSKALQSTEMGNGGNLGFYFDVMEITPEIIGRHRFNTENHKVAAFPGDVEVRALIEGQFMAKRIHAEGLGYRVMSKTKILATGGASHNREILQVLADVFDAPVYVIDTANSACVGSAYRAFHGLAGGTDVPFSEVVKLAPNPRLAATPSPGASQVYEALLPQYAKLEQRILSQTRGPPE,seq_fec7bc0ccc72d2eb,cyclohexanone +fold5_WT_idx009673,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c1,MTLAARLKQEFVSGWKPFEVVWLALFIIAQIWAYVQTPDSWLAMISGISGILCVVLVSKGKISNYFFGLIFAYTYFYVAWGSNFLGEMNTVLYVYLPSQFIGYFMWKANMQNSDGGESVIAKALTVKGWMTLIVVTTVGTLLFVQALQAAGGSSTGLDGLTTIITVAAQILMILRYREQWLLWIGLNILSIFLWAETPAIYLMYSAYLLNSLYGYYNWTKLVKRTN,seq_f50074b7206e1239,l-arabitol +fold5_WT_idx009779,test,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O,MNPLSYTDERLDKTLRQLKPLFMKAFSAHDDSDVEWILFAFAPGRVNFIGEHVDYMGGYVCPAAVGDGCHILVGRVKHITDHKLRFSTTRDEYFELGHLGEKDHNKAWTTFIRGATSIRLSHHGVKLGAEPLKGICMMILGTLEMGAGMSASASFGIALLNALSTTITGRYKNPQLTPGRRYAILPRESHDEMIDLVKQGRRIETEFCGVQVGIMDQFASAFSVSNKFMVLDCTALTHKLCDITPVTGDDACFLLIDSMIKHDLLGATSGTYNTVRSDQEQAQEKISKQILGGKPFTFTELVRDPHKYTTTGDAVHFIKSCQKQLTRGEFERGYYNVTEQIRTRDFIALTDASTGLTHEERFREAGRILNEAHEGMRTLMKITTAELDFIHETINQEPGVAGGRMMGGGFGGCIILLLKKNVVDSVVCRVREKFKARFGVENKVYPVVMGDGAFVVSLANKSGPDSNL,seq_e3e62fdac8cebd06,phenylglyoxal +fold5_WT_idx009805,test,O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1,PSKAFETLPNIYLVGPMGAGKTTVGRHLAELLGREFLDSDHEIERKTGATIPWIFEKEGEVGFRTRETVVLNELTSRKALVLATGGGAITQAPNREFLKQRGIVVYLYTPVELQLQRTYRDKNRPLLQVENPEQKLRDLLKIRDPLYREVAHYTIETNQGAARDLAQKILQLILSNKLK,seq_90de29954b5d643a,"9,10-phenanthrenequinone" +fold5_WT_idx009914,test,N=C(O)CC[C@@H](N)C(=O)O,MAELKFKTKAQNLKNLQTKLKKAKVLPLVLTSLEELISNEDKVLQDIQTLKANRLIIRSSSLSEDSMKNSNAGAFLSLANIKADSKDELLKALYEVANSMPSKSDEILVQPMLENITLCGVGFSVDKDNFSPYFCLQYDENGSNSSITDGSSKSAKTYYHYRNYLEFKDIRLQKIIELIKELEVLYDCHFLDVEFAFAIQDDKEELFCLQVRPLVMHEKNNLFHSLPKEALYRFYKRFESLKESRSRVLGDKAIFGVMPDWNPAEIIGLRPKRLAFSLYKEIITDNIWAYQRDNYGYRDLRSHPLIHSFLGIPYVDVRLSFNSFIPKKLDENIAQKLVNFYLDKLNKNHELHDKIEFNIVYSCYDFNSSKKLEELLNHGFNENEIKRLEFSLLELTNKIINPRSGFYLKDIQKAYKLKERYDGIINSNFSLIDKIYWLIEECKRYGTLPFAGVARAAFVAMQLLNSLVEIDFITKEEKDDFLNSLNTVSKNLSKQTNHLNFHNKDQFLKDFGHLRAGTYNILSPRYDEDFELYFDADQKDSKVYLQDKAFVFSKEKTRALNALLKEHGLEINACEFFDFLKQAIEGRELVKFEFTRLLSKAIVYIEELGKYYDIEKEDLAHLDIKSILNLYSSLYSINPKEQFIEEINRNKKEYELTQAIKLPSLLCNADEIFSFYNHSIIPNFITQKSITAFTAKENDKDLEGKIVLIYAADPGYDYLFTKNIAGLITCYGGANSHMAIRASELGMPAVIGVGEENFEKYLKAKKINIECESEQIFCL,seq_4e8a4fc43444bd27,d-mannuronate +fold5_WT_idx010024,test,O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MDKINSRALYTPMHILTFQNALDIAEHFEGLGKVVQVEERTFPDGEVLVRVPEAGPVVVLVARLYPGVNDSVFKLFLALDALNDMGVGRVVVVAPYLPYARQDRRFRPGEPISAKALLKTLANLSVGALVAVDLHKPYIADYVPRVAVRNVYPAEEFAERLKGVDAVVSPDFGSLHRAEAVARILGVPYTYFEKYRDRETGAITLMPRRDLELRGARVAIVDDILSTGGTLVDACKAARTLGASEVYAAVTHCQLLKDAREKAKSCVDRLICTDSILNEFAEVKVGPLLRREVEKLL,seq_b442fd9d49590f6a,2-dehydro-d-gluconate +fold5_WT_idx010025,test,O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MDRPLLIFSGQSNRPLAQAIAEALGLPLGKSTTLRFANDNLFVRYEESLREGDVFIVQSFVPPVQDHLMELLMMVDAAKGASAARVTAVIPYFSYARSDKKDAPRISITARLIADLLQTAGADRVLTMTLHSPQVHGFFKIPVDHLSAEPVIANYFATRVDLENAVVVAPDAGDLKRASALARRLGLPLAFIDKERVSDTEVRVRMLVGEVEGKTALIVDDEISTAGSLVEAVEALMQAGAKEVYAAATHGVYVGPALDRIAKSPVKEVAATDTCPPKEGPKLRTLTVAPLFAEAIWRIHRGESVSSLFT,seq_a9b6e70dc97e476b,2-oxo-l-gulonate +fold5_WT_idx010054,test,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MNAIILAAGFGSRLMPLTKDQPKCMVEYKNKKIIDYEIEALKSAGINEIAVVGGYLNDVLKNYLNKYDIEHFFINSKYDKTNMVHTFFCAKDFMLKCIEEKQDLIISYADIVYFQDCVQKLINAKEELAIVVDKSWCKLWSKRFANPLEDAETLKMTNGYIIELGKKANAYDEIEAQYIGLFKFSYQFLSEVIAFYEMLDRDILYDNKNFENMYMTSFLQALIEKYNNAKAVEIDGNWCEIDFMSDLEVQIEK,seq_88b2d5e581368357,nadph +fold5_WT_idx010067,test,O=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c1,MGVMGGTFDPIHYGHLVAASEVADLFDLDEVVFVPSGQPWQKGRQVSAAEHRYLMTVIATASNPRFSVSRVDIDRGGPTYTKDTLADLHALHPDSELYFTTGADALASIMSWQGWEELFELARFVGVSRPGYELRNEHITSLLGQLAKDALTLVEIPALAISSTDCRQRAEQSRPLWYLMPDGVVQYVSKCRLYCGACDAGARSTTSLAAGNGL,seq_d629dc464543a0d7,phenylpyruvate +fold5_WT_idx010179,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MLESANQIIQTIEAAGGEAYIVGGAVRDMLLKREPGDYDLATSLLPEAVMHLFPVVIPTGLDHGTVTVVLDHVPFEVTTFRSESTYSDRRRPDEVTLGVSLEEDLTRRDFTINAMALKPTGLVDLFGGQADLATKVVRTVGRAEDRFDEDALRMIRAFRFMSQLEFTLDPETERAIENKKQHLSSVAVERIAIEFEKLLLGPGRKAALAAMRRTGIGHYMPHMNDVILHQLMLLPFNGVSPDDVWTLVLVAGLHPESLRAWKRSKKQEGRAKTFAPLVHEQTLSDWQRYRLSDEELDHLNQMTGYRHEGRASLPIRRLQDLTVNGRDMMDLGLRKHQIKEALHHLEQQVVHRQLDNEREILLKEVMNWKNQHGTGSSRH,seq_7a7b284d7483b481,3-dehydroquinate +fold5_WT_idx010229,test,C[C@@H]1N=C(O)N[C@@H]1CCCCCC(=O)O,MTQAATRPTNDAGQDGGNNSDILVVARQQVLQRGEGLNQDQVLAVLQLPDDRLEELLALAHEVRMRWCGPEVEVEGIISLKTGGCPEDCHFCSQSGLFASPVRSAWLDIPSLVEAAKQTAKSGATEFCIVAAVRGPDERLMAQVAAGIEAIRNEVEINIACSLGMLTAEQVDQLAARGVHRYNHNLETARSFFANVVTTHTWEERWQTLSMVRDAGMEVCCGGILGMGETLQQRAEFAAELAELGPDEVPLNFLNPRPGTPFADLEVMPVGDALKAVAAFRLALPRTMLRFAGGREITLGDLGAKRGILGGINAVIVGNYLTTLGRPAEADLELLDELQMPLKALNASL,seq_04359069b0bdd010,shikimate +fold5_WT_idx010488,test,CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCC,MKLRRTATYVTSLLAAVTLALTGASAAAAADAQAAGGYVALGDSYSSGVGAGSYDSGSGDCRRTPKAYPALWAAANSPASFDFVACSGAVTSDVLNKQMGPLNSSTSLVSLTIGGNDAGFADVMTTCVLQSEANCIARVNTAKAFVESTLPGRLDSVYSQVRAKAPSANVVVLGYPRFYKLNGTCVAGLTEGERTAINGAADLLNSVISKRAADHGYAYGDIAAAFTGHEICSGDSWLHSVKWTGINDSYHPTAAGQSGGYLPVLNSKA,seq_3309c7332b56ff48,(s)-malate +fold5_WT_idx010518,test,CC(=O)Oc1ccc2c(C)cc(=O)oc2c1,MILRILNLVMLAILARTTFAQLQQVTNFGPNPTNVGIYAYRPSGLPANPALIVAMHYCTGTAQAYYSGTRYATLANTYKFIVIYPNAPDSGGCWDVHTNATLTHDAGGDSLGIASAIRYAINTWGVDRNRVFATGTSSGAMMTNVLAGAYPDLIKAGAAFAGVPYGCFAGPGMWNSQCAQGQLTKTAQQWGDQVRSGYPGYTGSRPKMQIWHGTRDETLNYNNFDEAIKQWTNIFGYSTTATQVQQNSPLSGWTRSTYGPNFQAISAANVPHNIPVQENDVLNWFGITGGGPTTTTTTTGPTQPPTTTTPGGPLQTQWGQCGGIGWTGPTACQPPFTCQYTNDWYSQCR,seq_9c3318c59800ac77,d-galactose +fold5_WT_idx010640,test,CCCC(=O)Oc1ccc([N+](=O)[O-])cc1,MPSGENQFYVDKPSRGENYGAYVADELVEFTRKMFPLSYKKEDTFIAGLSMGGYGALINGLKYHETFSHIGAFSPGLMIDDIASRSELLSVTGWSMDFYGNSFGGIDTIKNSDKDYYYLIDQLLENKKEIPKIYLPIGTDDFLLESVRGFKSFVDKREVPLTYIEDDGGHEWDFWDKYVKNFLEWLPLEEKGNYLNSGNVAEHGFRDADAQKAQAALVAWFEETLKK,seq_0cb6cd020c95fc06,nad+ +fold5_WT_idx010724,test,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,MGFLRNRIVGITLAGAVALGSAGTGSAAMETAKKKEEPKVKNVIMMVMDGTSSSAPTLARWYKGEPLAMDQIVSGGVRTYSAESAITDSAPAATAMATGRKSNSSYIGVLPSKVNTPGVEKVREKDHYRPVANVLEGAKQKGKATGIIATSEIQHATPAGYSGHHKDRNNFEVLGEQQVYQNMDVVLGGGKESLQPGTKDKSREDGEDLVKVLKDKKYDFVETKDQLLKSKSKKIWGAFSQRDLAYDMDRRATHPEQPTIAEMTKKSIQTLSKDKDGFFLFVEGSKPDWAAHQNDPIGMISDVLAFDNAVKEALDFAKKDKHTMVIAVSDHGNSGISIGNSNTTKGYDTTPVSAYVDPLKKAKMTVEGATGKLKDDLSNIEEAAKLYGLDDLTPAEKEQLKSVKNKKEAASLFTKLLSNRANIGFTTGGHTGEDVFLYSYGPEKPQGLVENTDIAKTMAKAMGFNLDKLTNELFIEAKQAFKKAGASVTIDQKDPANPVLVAARKKAKAEMPVNKNIIRINGKEYELDSVIVESNGSFYVPKEAVQLFKKYAR,seq_4fed8ad0a08da007,"5beta-androstane-3beta,17beta-diol" +fold5_WT_idx010725,test,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,MPHQNRQGRWCRKGWAVVALTGSMSWMPLANAAEIKNVILMIGDGMGPQQVGMLETYANRAPDSIYQGRSTALYQLAKEGVVGASLTHPEDAVVVDSACSATQLSTGIFTGGEVIGIDSEGNRVETVLELAKRVGKATGLVSDTRLTHATPAAFAAHQPHRSLENAIAEDMLMTGPDVMLSGGLRHFVPYSVSEPGESAGSVETLMQGAWSPTSKRKDERNLLQEAADQGYGLAFTRDQMAALNGTKVLGLFANSGMADGISFRDSHDDPQRQQPTLHEMTQKALSMLEQDDDGFFLMVEGGQIDWAAHSNDAGTMLNELIKFDEAVQGVFDWARDRDDTIILVTADHETGAFGFSYSSANLPAAQKKSGPAFADQDYAPNFNFGDFSILDSLYEQKQTYYELLSDFEALPQGERTPARLMAAVNGNSDFQITEAQAAEVLANKPNPYHVDGHSYLGVSEVPAVHDFDAFFPYNDRGNLLARALATQQNTVWGTGTHTHTPVNVFAWGPANDILPVSSILHHSEIGQYLKTVVAK,seq_0e7d6f85d878716b,5beta-dihydrotestosterone +fold5_WT_idx010751,test,N[C@H](COP(=O)(O)O)Cc1cnc[nH]1,MKKLDYHFHSHFSADSEELPRKHVTEAIAHGLEEICFTEHRDFYFPGMDFSLNLPEYFQEINRLQAEFKDKIKIKIGLEMGIDLRFKSEINQFIDSAPFDFVIASVHEIGDIEVYDGTEFYLQKIKEEAQREYLLACLDVVQNFENYNSFGHLDYVARYGPYTDKSIKFAENREILFEILRALASKEKALEINTRLFDDPKTEQFYSDLLINFKKLGGKFITLGTDSHIAKRDWLSIHKARTLIKKAGFHELATFSGMKIDKNKKSIKE,seq_149449d0a1c56d2b,nad+ +fold5_WT_idx010802,test,O=C(O)C1(O)C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@H](O)COP(=O)(O)O)O1,MQQKLENIKFVITDVDGVLTDGQLHYDANGEAIKSFHVRDGLGIKMLMDADIQVAVLSGRDSPILRRRIADLGIKLFFLGKLEKETACFDLMKQAGVTAEQTAYIGDDSVDLPAFAACGTSFAVADAPIYVKNAVDHVLSTHGGKGAFREMSDMILQAQGKSSVFDTAQGFLKSVKSMGQ,seq_0a53934b096d842d,glyoxylate +fold5_WT_idx010811,test,Cc1cc(=O)oc2c(F)c(OP(=O)(O)O)c(F)cc12,MPPSPLDDRVVVALSRPVRPQDLNLCLDSSYLGSANPGSNSHPPVIATTVVSLKAANLTYMPSSSGSARSLNCGCSSASCCTVATYDKDNQAQTQAIAAGTTTTAIGTSTTCPANQMVNNNENTGSLSPSSGVGSPVSGTPKQLASIKIIYPNDLAKKMTKCSKSHLPSQGPVIIDCRPFMEYNKSHIQGAVHINCADKISRRRLQQGKITVLDLISCREGKDSFKRIFSKEIIVYDENTNEPSRVMPSQPLHIVLESLKREGKEPLVLKGGLSSFKQNHENLCDNSLQLQECREVGGGASAASSLLPQPIPTTPDIENAELTPILPFLFLGNEQDAQDLDTMQRLNIGYVINVTTHLPLYHYEKGLFNYKRLPATDSNKQNLRQYFEEAFEFIEEAHQCGKGLLIHCQAGVSRSATIVIAYLMKHTRMTMTDAYKFVKGKRPIISPNLNFMGQLLEFEEDLNNGVTPRILTPKLMGVETVV,seq_07e6efb399c7bb5c,nadh +fold5_WT_idx010869,test,N[C@H]1[C@H](O)[C@@H](COP(=O)(O)O)OC(O)[C@@H]1O,MLLSKKSEYKTLSTVEHPQYIVFCDFDETYFPHTIDEQKQQDIYELEDYLEQKSKDGELIIGWVTGSSIESILDKMGRGKFRYFPHFIASDLGTEITYFSEHNFGQQDNKWNSRINEGFSKEKVEKLVKQLHENHNILLNPQTQLGKSRYKHNFYYQEQDEINDKKNLLAIEKICEEYGVSVNINRCNPLAGDPEDSYDVDFIPIGTGKNEIVTFMLEKYNLNTERAIAFGDSGNDVRMLQTVGNGYLLKNATQEAKNLHNLITDSEYSKGITNTLKKLIGS,seq_8e05e6865f2072e5,nadph +fold5_WT_idx010919,test,O=[N+]([O-])c1ccc(OS(=O)(=O)O)cc1,MQKISIIFNLFLSLGCLAFTFNGSASETKNEWITLGTMAGPIPNAKHSQPANAMLVNGNTYVVDAGDGTAGQLAKVGLDIKNVDAVFLSHLHFDHTGGLPAILSLRWQTSARNELVVYGPPGTQQTVDGIFEYMTYGTLGHYGVPGQVPAPANTNIKVVEVEDGTQLKLPDFTVDVIRNSHYSWPKGSEEWKKFQALSFKFSLQDYTVVYTGDTGPSSAVEKLSSGVDLLVSEMMDIDHTVNMIKETNPQMPKGKFIGIHKHLSKHHLSPKQVGELAKAANVGSLVITHMAPGLDTQAEIDFYTKQVASEYKGPISVAQDLNRYELKR,seq_1c8c30c2b057a0b9,3-phosphohydroxypyruvate +fold5_WT_idx010927,test,CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl,MQPKIYWIDNLRGIACLMVVMIHTTTWYVTNAHSVSPVTWDIANVLNSASRVSVPLFFMISGYLFFGERSAQPRHFLRIGLCLIFYSAIALLYIALFTSINMELALKNLLQKPVFYHLWFFFAIAVIYLVSPLIQVKNVGGKMLLVLMAVIGIIANPNTVPQKIDGFEWLPINLYINGDTFYYILYGMLGRAIGMMDTQHKALSWVSAALFATGVFIISRGTLYELQWRGNFADTWYLYCGPMVFICAIALLTLVKNTLDTRTIRGLGLISRHSLGIYGFHALIIHALRTRGIELKNWPILDIIWIFCATLAASLLLSMLVQRIDRNRLVS,seq_9ea60071b4ea84cb,nad+ +fold5_WT_idx011003,test,NC1C(O)O[C@H](CO)C(O[C@@H]2O[C@H](CO)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@H](O)C2N)C1O,MRYLATAAVLAGAGLASAYSVPANLQQIYNKHKTGTCQNKLQDGFSDGISGPGTSAYCGDIQGAIFLHSSANGGQYDNMDIDCDGANNSGGDCANDPSGQSMTAFMDTVKQYGISDLDANIHPYVVFGNSGSSPTFDPQQYGMQPLSVMAVVCNNQLFYGVWGDTNGDIATGEASISLAKLCFPNDGITGDNGHDQDDVLYIGFTGQDTVPGASAAWTASDTSTFEESIKGLGDRLVAKLSA,seq_ab5fc15dcf41f1e0,d-mannitol +fold5_WT_idx011031,test,COc1cc2c(=O)c(-c3cc4c(cc3OC)OCO4)coc2cc1O[C@@H]1O[C@@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,MHAMTFKAILLLGLLALVSTSASIAFAKEVRATITEVPPFNRNSFPSDFIFGTAASSYQYEGEGRVPSIWDNFTHQYPEKIADGSNGDVAVDQFHHYKEDVAIMKYMNLDAYRLSISWPRILPTGRASGGINSTGVDYYNRLINELLANDITPFVTIFHWDLPQALEDEYGGFLNHTIVNDFRDYADLCFNLFGDRVKHWITVNEPSIFTMNGYAYGIFAPGRCSPSYNPTCTGGDAGTEPDLVAHNLILSHAATVQVYKKKYQEHQNGIIGISLQIIWAVPLSNSTSDQKAAQRYLDFTGGWFLDPLTAGQYPESMQYLVGDRLPKFTTDEAKLVKGSFDFVGINYYTSSYLTSSDASTCCPPSYLTDSQVTFSSQRNGVFIGPVTPSGWMCIYPKGLRDLLLYIKEKYNNPLVYITENGMDELDDPSQSLEESLIDTYRIDSYYRHLFYVRSAIGSGANVKGFFAWSLLDNFEWNEGFTSRFGLNFVNYTTLTRYHKLSATWFKYFLARDQEIAKLDISAPKARWSSSTMIKEEKRKPKWAIQAF,seq_a171d2329acb0ebe,benzyl alcohol +fold5_WT_idx011198,test,O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,MDSNGYLVVGVVAFALPCSFRVSLTDSVPLFSPVHDAASLTRNSFPAGFIFGAGSSAYQFEGAAKEGGRGPSIWDTFTHNHPEKIRDGANGDVAVDQYHRYKEDVKIMKDMNLDSYRFSISWPRILPKGKLSGGVNQEGINYYNNLINELLANGVLPYATLFHWDLPQALEDEYGGFLSSHIVDDFQDYADLCFKEFGDRVKFWTTLNEPWLFSQGGYATGATAPGRCTGPQCLGGDAGTEPYIVTHNQILAHAAAVHVYKTKYQAHQKGKIGITLVSNWFIPLAENSTSDIKAARRAIDFQYGWYMEPLTKGEYPKNMRALVGSRLPKFTKWQAKLVNGSFDFIGLNYYSSGYINGVPPSNDKPNFLTDSRTNTSFERNGRPLGLRAASVWIYFYPRGLLDLLLYTKEKYNNPLIYITENGMNEFNDPTLSVEEALMDIYRIDYYYRHFFYLRSAIKAGANVKGFFAWSFLDCNEWFAGFTVRFGLNFVDYKDGLKRYPKLFAQWYKNFLKRN,seq_6df4cc969372be91,d-sorbose +fold5_WT_idx011243,test,OC[C@H]1O[C@@](CO)(OC[C@@]2(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O,MISPLLKTLPLLAAVYAAELDLPNLSALNKRQDNSSASTECSLDQTVAPGNLTLCGNATLFTTFRPKARFIAPEGWMNDPMGLYQRADGSIHAGYQSHPKHIQWGNISQGAAYSSDFTSWTDFNGSEGYKTIWPSQIYDIRGVFDGSIIKEGIDGYPTILYTSTSFGPLGATLNEAEGTETQSLAYTTDDGASWIKLGYGAGQNPVIYEWPETNLTGFRDPYVFQSPRLEALLANTTSITNATGDHFATISGGVHGDGARLFLYRQHTTGEFIKWTYLGPLVTTGYKESYGEWSGNYGINFETAGVTRLNPAGAAWDNGSDTTAVDFVTFGTEQGRADHQNHWPLWAAVDYEVRDNGSIEAVIAYSGVQDWGRSYAYASFPVEGYRQVSVGWIYEDDDNVILAKQFGYQGAFTLFRDLFVKVVENVSPSTPGLFEQASWSTKNSTDGMSVTVTTLGQRVVPETLAAYKGNSTVSTLAPVMLNESAAAYTPFSSQPTDRFYALTGSFEFGLNTTAKAGFRVLASEEEYTDIWFDPASENLTVVRTASSLIKSFGNDTELAKVKLYEIVGAESKTLNLTVFVDGSVIEIYANDEVALSTRAYPWLANSTGAGLLADGTTAGDVVGVSGLELWDGLVDAWPARPANTSQGLVWDGPTAAMYGLFAGY,seq_3166ea6f1ccda147,pyruvate +fold5_WT_idx011307,test,OC[C@H]1O[C@@H](OC2[C@@H](CO)O[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,ASSFEWFGSNESGAEFGSGNIPGVEGTDYTFPNTTAIQILIDAGMNIFRVPFLMERMIPTEMTGSLDTAYFEGYSEVINYITGKGAHAVVDPHNFGRYYGTPISSTSDFQTFWSTLASQFKSNDLVIFDTNNEYHDMDESVVVALNQAAIDGIRDAGATTQYIFVEGNAYSGAWTWTTYNTAMVNLTDPSDLIVYEMHQYLDSDGSGTSDQCVSSTVGQERVVDATTWLQSNGKLGILGEFAGGANSVCEEAVEGMLDYLAENSDVWLGASWWSAGPWWQDYIYSMEPPNGIAYESYLSILETYF,seq_38589386c1334016,h2o2 +fold5_WT_idx011331,test,CC(O)=N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O,MKVRAIKSFLATTMAMTFLVSMGQGSILTKANTINNMKYVTEAFGAIPTEEQVSYQKEELTAFIHFGVNTFTGREWGDGTENPEIFNPTNLDADQWVKTLADAGFGRVILTAKHHDGFCLWDSAYTKHDVASSPWKNGKGDVVKEVSEACAKYNIKFGVYLSPWDQNSEHYGEGNGGDYNEFYMNQLRELLTNYGPIAEVWMDGAKGSNVKQEYNFEEWFALIKELQPECLIFSPQGPDIRWIGNEKGYAGEPCWSTIDIEKMKERENPTYLNNGEEGGSDWVVGESDVSIRPGWFYHESQDNEVKSLEKMMDIYFKSIGRNSVLLLNVPPNKEGKLHENDVNRLKEFGETIKELFNDDLALNKEVIVDSFANRDETYGANKIVDGDYDTYWAPDNSSKTGTIEIDLGGSKEFDVISLQEYIPLGQRVSSFNIEVLQGENWNKVYEGKTIGYKRLIRISPTKGEKIRINITGSLEVPLINNVGVYKQPISIELPSGPPAGLKVLNDDNKGNELEQFNFSDGWVYETIHGENDLGGDAHYTSKTNATVNIKFNGTKFFLSGTKDSGHGIMEISIDGENPVEVDLYSPNRKCKEIVFESEDLSDGEHEVTVKCTGRKNSSSRGTAAHIDGAYVLDNGGKGMVEFEKVGYEVSENIGTATFKVIRKGGSNGKLEVNYDTLAGTALNGVDYQTWSGTLAFNEGETEKTFDITIIDDKEKEEPKEFYLKLSDPIGGILGFNSRATVTINDDEQIKIETKDTGDGLHQFNFSGGWNKETDGAWTNNMNSTFSIKFRGKQISLIGAKDPNHGIYEISIDGGEFVEVDAYAESRVTNQVIYESEVLTSGEHILNFRLKGENPHGGRADGQLNYALVDTSEDNLVEPEMPTTDLNKDGKVDIGDLSLASKHYGENIKEYDINGDGVIDEFELNSITNDILK,seq_2a512ed3de5acdb8,reactive blue 5 +fold5_WT_idx011399,test,OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,MRIVNKKIIFFGDFGIDDAVALIYANKTCKLDILGIVAEYGNVSRDIVTENVYFLERYYATQVKIIEGASRPMTAEEPLFFPEIHGDHGLGPIIPPEMRICKRENFCELIKLIEPCPEDIIIVATGRLTTLATLFLLYPNIMDRICSYYIMGGAFLFPGNVTPVSEANFYGDPIAVNIVMKYAKNASIYPLNVTQGALITPEMANIIDKQGTGQAKLIKPMIDFYYENFYKKEYPGIGGSPIHDLLPFISFINDSIFEYKKSAVWISTTNDVTRGQSVADFRKIAEPTRFDDRPIQRIAVGFNYAAFKEEFMRTILKPDCP,seq_9af7581181ea80e6,3-methylcatechol +fold5_WT_idx011527,test,N=C(N)NCCC[C@H](N=C(O)[C@H](Cc1ccccc1)N=C(O)[C@@H]1CCCN1C(=O)[C@H](CO)N=C(O)[C@H](Cc1ccccc1)N=C(O)CN=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)C(=O)O,MSDLLSVFLHLLLLFKLVAPVTFRHHRYDDLVRTLYKVQNECPGITRVYSIGRSVEGRHLYVLEFSDHPGIHEPLEPEVKYVGNMHGNEALGRELMLQLSEFLCEEFRNRNQRIVQLIQDTRIHILPSMNPDGYEVAAAQGPNKPGYLVGRNNANGVDLNRNFPDLNTYIYYNEKYGGPNHHLPLPDNWKSQVEPETRAVIRWMHSFNFVLSANLHGGAVVANYPYDKSFEHRVRGVRRTASTPTPDDKLFQKLAKVYSYAHGWMFQGWNCGDYFPDGITNGASWYSLSKGMQDFNYLHTNCFEITLELSCDKFPPEEELQREWLGNREALIQFLEQVHQGIKGMVLDENYNNLANAVISVSGINHDVTSGDHGDYFRLLLPGIYTVSATAPGYDPETVTVTVGPAEPTLVNFHLKRSIPQVSPVRRAPSRRHGVRAKVQPQARKKEMEMRQLQRGPA,seq_1f8049b98e080cf7,2-chloro-6-methylhydroquinone +fold5_WT_idx011544,test,Cc1c(C(O)=N[C@H](C(O)=N[C@H](C)[C@@H](O)[C@H](C)C(O)=N[C@H](C(O)=NCCc2nc(-c3nc(C(O)=NCCC[S+](C)C)cs3)cs2)[C@@H](C)O)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](OC(=N)O)[C@@H]2O)c2cnc[nH]2)nc([C@H](CC(=N)O)NC[C@H](N)C(=N)O)[nH]c1=N,MSSSGLNSEKVAALIQKLNSDPQFVLAQNVGTTHDLLDICLKRATVQRAQHVFQHAVPQEGKPITNQKSSGRCWIFSCLNVMRLPFMKKLNIEEFEFSQSYLFFWDKVERCYFFLSAFVDTAQRKEPEDGRLVQFLLMNPANDGGQWDMLVNIVEKYGVIPKKCFPESYTTEATRRMNDILNHKMREFCIRLRNLVHSGATKGEISATQDVMMEEIFRVVCICLGNPPETFTWEYRDKDKNYQKIGPITPLEFYREHVKPLFNMEDKICLVNDPRPQHKYNKLYTVEYLSNMVGGRKTLYNNQPIDFLKKMVAASIKDGEAVWFGCDVGKHFNSKLGLSDMNLYDHELVFGVSLKNMNKAERLTFGESLMTHAMTFTAVSEKDDQDGAFTKWRVENSWGEDHGHKGYLCMTDEWFSEYVYEVVVDRKHVPEEVLAVLEQEPIILPAWDPMGALAE,seq_4c70efeb70c2f357,"(3,5-dihydroxyphenyl)acetyl-coa" +fold5_WT_idx011545,test,Cc1c(C(O)=N[C@H](C(O)=N[C@H](C)[C@@H](O)[C@H](C)C(O)=N[C@H](C(O)=NCCc2nc(-c3nc(C(O)=NCCCCNC(=N)N)cs3)cs2)[C@@H](C)O)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](OC(=N)O)[C@@H]2O)c2cnc[nH]2)nc([C@H](CC(=N)O)NC[C@H](N)C(=N)O)[nH]c1=N,MSSSGLNSEKVAALIQKLNSDPQFVLAQNVGTTHDLLDICLKRATVQRAQHVFQHAVPQEGKPITNQKSSGRCWIFSCLNVMRLPFMKKLNIEEFEFSQSYLFFWDKVERCYFFLSAFVDTAQRKEPEDGRLVQFLLMNPANDGGQWDMLVNIVEKYGVIPKKCFPESYTTEATRRMNDILNHKMREFCIRLRNLVHSGATKGEISATQDVMMEEIFRVVCICLGNPPETFTWEYRDKDKNYQKIGPITPLEFYREHVKPLFNMEDKICLVNDPRPQHKYNKLYTVEYLSNMVGGRKTLYNNQPIDFLKKMVAASIKDGEAVWFGCDVGKHFNSKLGLSDMNLYDHELVFGVSLKNMNKAERLTFGESLMTHAMTFTAVSEKDDQDGAFTKWRVENSWGEDHGHKGYLCMTDEWFSEYVYEVVVDRKHVPEEVLAVLEQEPIILPAWDPMGALAE,seq_4c70efeb70c2f357,phenylacetyl-coa +fold5_WT_idx011549,test,C[C@H](N)C(O)=N[C@@H](C)C(O)=N[C@@H](C)C(O)=N[C@@H](C)C(=O)O,MKKVSTLDLLFVAIMGVSPAAFAADLIDVSKLPSKAAQGAPGPVTLQAAVGAGGADELKAIRSTTLPNGKQVTRYEQFHNGVRVVGEAITEVKGPGKSVAAQRSGHFVANIAADLPGSTTAAVSAEQVLAQAKSLKAQGRKTENDKVELVIRLGENNIAQLVYNVSYLIPGEGLSRPHFVIDAKTGEVLDQWEGLAHAEAGGPGGNQKIGKYTYGSDYGPLIVNDRCEMDDGNVITVDMNSSTDDSKTTPFRFACPTNTYKQVNGAYSPLNDAHFFGGVVFKLYRDWFGTSPLTHKLYMKVHYGRSVENAYWDGTAMLFGDGATMFYPLVSLDVAAHEVSHGFTEQNSGLIYRGQSGGMNEAFSDMAGEAAEFYMRGKNDFLIGYDIKKGSGALRYMDQPSRDGRSIDNASQYYNGIDVHHSSGVYNRAFYLLANSPGWDTRKAFEVFVDANRYYWTATSNYNSGACGVIRSAQNRNYSAADVTRAFSTVGVTCPSAL,seq_90220e5ce76fc346,isoeugenol +fold5_WT_idx011610,test,CC(=O)C=O,MTTVMNDKHPTPDPAEDNAFFPSAYSLSQFTASKSDLSGAHYPTPYQGGRWKILVVGADERYLMMDNGTFFSTGNHPVETLLPMYHLDKAGFSFDIATLSGNPVKFEWWAMPREDQEVNGLYSKYQSSFRQPLKLSDVIETALGEDSDYIGVFIPGGHGALMGLPDSQEVKAVLQWAMKQNKFIISLCHGPAAFLAVGDDPLFAGYKIVAFPDEMDAQTPSIGYMPGHLTWKFGEQLQAIGFELLNTGISGQVFQDRKMLTGDSPLAGNALGQLAAKALLAEVEQK,seq_ce66fcb3e6ea3337,scopoletin +fold5_WT_idx011664,test,CC(O)=N[C@@H](CCCN)C(=O)O,MASSSKALIESIGSLDKDSYVSLLSKLIGESKFVQNNPPELIPQEDLIVKHVLDSLRPYSTETGGGPLVINHVAYHSGRGNLIVEYPGSVPGKILSFVGMHMDVVTANPDDWEFDPFSLSIDGDKLRGRGTTDCLGHVALVTELMKKLGQAKPALKSTVVAVFIASEENSSIPGVGVDMLVKDKLLDKLKSGPLYWIDTADKQPCVGTGGMIPWKLQFTGKLFHSGLAHKAINAMELAMEGLKEIQARFYRDFPPHPQEEVYGFATPSTMKPTQWCYPAGGINQIPGECTVSGDVRLTPFYDVKEVITKLQEYVDDINGNIERLETRGPVSKYVLPDENLRGRLTLSFDEASAGVACNLDSPGFHVLCKATEEVVGHVKPYSITGTLPLIRDLQDEGFDVQTSGYGLMATYHAKNEYCLLTDMCQGFDVFIRIISQLEQV,seq_91d1f1fff10f4a4e,l-ornithine +fold5_WT_idx011749,test,NC(CCSCC(N)C(=O)O)C(=O)O,MALPSAFLNPFVPSPVTANPRTKFARVGKGFNVSCLIKTEQTKSAVTETGVSPATKEVNEPSLSTVLVNYSADWDPYNATSTPIYQTATFKMKSATEFGEYYYSRNANPTRHTLEALLAQIDNAKFAYCFSSGMTALTSVCELVSPGDEIVTVEDIYGGSYNFINNLIGRKEGIVVKHVNTSDLDEVKRNMSNKTKLVWLESPSNPQLRVSDIRSIAKIAHAYGAILFIDNSVMSPVLSNPLDLGADIVMHSATKFIAGNSSCIGGSIATNNEELGNKIHSFQKATGCALSPKDSWICLEGIKTMALRVQEKQRNAQLIAEFLASHPKVTEISYPGLQSDPGYELHNSQSKGPGSVISFKTGSLPLSKQIVEDTKYFSMTVSFGGVGSCICLPWYTSHSSIPDSQKLKVGLTRDLVRLSVGIEDVEDLVMDLQNVLSIQPQF,seq_cc49e19cab7247df,"3,17-dihydroxy-9,10-seconandrost-1,3,5(10)-triene-9-one" +fold5_WT_idx012207,test,NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1N=CO,MRYVGRTLGIGLNNGKPFAFYLLCSRSFPNRRAVVKGNGVYILNQTETENPYVSYPVVRLMEDYAVVTNGLHTDFIAQALEWERPRKALVHVLDALDYERDDYSTPRIAGIIQHGGRRGWLGFVGRDMLWMRELELEEGKAFLTATYNMEGFESIELAFSTPEELAEKVMELPFEHKVLAIGIVENEKGWELSFTPSL,seq_b6f1c4c18e068b36,nadp+ +fold5_WT_idx012211,test,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MNAIADVQSSRDLRNLPINQVGIKDLRFPITLKTAEGTQSTVARLTMTVYLPAEQKGTHMSRFVALMEQHTEVLDFAQLHRLTAEMVALLDSRAGKISVSFPFFRKKTAPVSGIRSLLDYDVSLTGEMKDGAYGHSMKVMIPVTSLCPCSKEISQYGAHNQRSHVTVSLTSDAEVGIEEVIDYVETQASCQLYGLLKRPDEKYVTEKAYENPKFVEDMVRDVATSLIADKRIKSFVVESENFESIHNHSAYAYIAYP,seq_f4b1121c7f301d29,acetyl-coa +fold5_WT_idx012212,test,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MYKYTSINKSDKIYETHNMEEKKKKGNNNNFSGLLNNEIDDNNKKEKLKNSISKMYSNHKNRENFNECEKEDLVVIDEKDNNKKKKKNMTNTFEQDNNYNMNDNKRLGSFFKINDKCESINENVNNINKQSLKDSILFDNINEKEYFNETKEENKEGNKSNDIEKINCMKVKKKTVKKNKKKINKIINNKNKISKSNDIEEQIINISKHIYKILNISKLPKCDILKRTNRRYAETFLYLTNGYNLDIEQIIKRSLYKRMYKNNSIIKVTGIHIYSLCKHHLLPFEGTCDIEYIPNKYIIGLSKFSRIVDVFSRRLQLQEDLTNDICNALKKYLKPLYIKVSIVAKHLCINMRGVKEHDAKTITYASYKAEKENPTVHSLNIDSSVENLN,seq_732b25c4ebdd5fc1,butanoyl-coa +fold5_WT_idx012304,test,O=P([O-])([O-])OP(=O)([O-])[O-],MSKKIHVVGHRNPDTDSICAAIAYARLKQRLGMDHVIPYRAGKINRETEFVLNAFGVEAPELLKDLHLRVKDMLNGPIPAVKPRTSLLEAWKIMKESNQKTLPVVDHTEQMIGMITVGDLSGSYIESMADHELESLHIPVENVIRTLNGRLLVGSAEQDLKGNVYVGAMRHETLEAYVGNGNIVLMGDRQTAQESVLRQGVSALILTGGATLAPELEDLARQQNCVVISVPYDTFTAARLLPMTAPVQNAMKTEGIVAFNEDDLISEVKEKMLETRFRNYPVLDEQGKVVGLISRYHLLSLSRKQVILVDHNEFGQAVVGTDQAQILEVVDHHRVGGIQTGEPILFRNEPVGSTCTIVAKCYRDWDVVPEKAIAGIMLGAILSDTVIFKSPTCTEIDRENATYLASIAGVDPKEFGVQMFKAASNLGERQVDELIEEDLKEFTMGELRVGIGQFSVMGLEGLDQLRAELSQRLEEIRGQRAMNYLMLMVTDLLEENTELFISGAKPEEIAKAFDKPLDKESIFLPGVLSRKKQVVPPLSKYFLQ,seq_6e3039e530439db3,caffeoyl aldehyde +fold5_WT_idx012319,test,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MQGRVLANNCKTMSNATERIACIDVGTNTALLLVADLDAAASNIVTVDHRQTIVRLGQNVDEYRMIHPEALDRLIACMTEYRNLCDGLGVQRILAVGTSALRDAANRDEVIAAVKGETGIEIRCISGDEEAALTFFGAVAGLPEVPEPFTVIDIGGGSTEIIMGTVEQVDSAVSINIGSVRMTERFCAAQPPSPEAFEAAKKEINRKLARSLPPFFAGRQQVFGVAGTLTTIAQVCLGDRHFDAAKVQGYRLEYDAVHELLDRLRAMKLNEIVALGIPEGRADVFTMGVLILHQFMRMLGVGSLTVSIQGLRYGVAQQELQKLLMLRNRT,seq_86afcf6c2c209638,prephenate +fold5_WT_idx012488,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MISASRAAAARLVGAAASRGPTAARHQDSWNGLSHEAFRLVSRRDYASEAIKGAVVGIDLGTTNSCVAVMEGKQAKVLENAEGARTTPSVVAFTADGERLVGMPAKRQAVTNPNNTFYATKRLIGRRYDDPEVQKDIKNVPFKIVRASNGDAWVEAHGKLYSPSQIGAFVLMKMKETAENYLGHTAKNAVITVPAYFNDSQRQATKDAGQISGLNVLRVINEPTAAALAYGLDKSEDKVIAVYDLGGGTFDISILEIQKGVFEVKSTNGDTFLGGEDFDQALLRHIVKEFKRETGVDLTKDNMALQRVREAAEKAKCELSSSVQTDINLPYLTMDSSGPKHLNMKLTRAQFEGIVTDLIRRTIAPCQKAMQDAEVSKSDIGEVILVGGMTRMPKVQQTVQDLFGRAPSKAVNPDEAVAIGAAIQGGVLAGDVTDVLLLDVTPLSLGIETLGGVFTKLINRNTTIPTKKSQVFSTAADGQTQVEIKVCQGEREMAGDNKLLGQFTLIGIPPAPRGVPQIEVTFDIDANGIVHVSAKDKGTGREQQIVIQSSGGLSKDDIENMVKNAEKYAEEDRRKKERVEAVNMAEGIIHDTETKMEEFKDQLPADECNKLKEEISKMRELLARKDSETGENIRQAASSLQQASLKLFEMAYKKMASEREGSGSSGTGEQKEDQKEEKQ,seq_c634877932816ff9,pyruvate +fold5_WT_idx012581,test,O=C([O-])Cc1c[nH]c2ccccc12,MEFKKNQTPTWPPTTEEKEESGFIDREVKGQPSTERNKKIKQRYLDARLMLDPEFSILFTKKWRECDGQPVLIRHAKAYAYALENVTPSILPDELIVMQKTRYTRGAPVHLQYSQQFYPIMLSHAESLEDKKIYDIGMGGGRKHVEIKGLKQCGIYAIKDEDVQPLLDACNYWKGKCIDESAEKFINENMPDAETFNNGYKVNMWPLSVVSIMEGRWVPAYDIIVERGLEDVINECKEHIANTLPTTYDVAEKILFWRASIISCEAVINWAKNYAKKAREDADTETDITRKKELLNIAEMLEWVPAKPARNFMEALQSAWIGHIAVGQDCSVVGLSPGRWGQLLYPYYKKDLEKGKLTRAQVIEAMEQIRIKFSGNEYIAPRAWSAMASGNAYQHLVVGGVNKNGLPAENDLEFDILQAGINMQTIQPTLGVQVSSKTSNKLMMKAAECCKSGGGYPAFFNNDVSIQHLLIDESEEDITLEDARDVAIAGCVEIGTQGTSHGITHPAFFNEPKILEIVLNDGVDPRTNVRCYDPLGEIDSYEKLWDAWCKVESKYLKFYMDSWNYTVQMRREINPLVFSSVLMKDCIKTGRPMDENGCRYNKSVTLLNSGMVNVANSFAAIKKCVFEENLFTMDELKQSLKENFGYEKSDNRTSMLEQKRIDMKWAKIHKLCLDAPKFGNDDDYVDSIFVDLWQHYKDVVSKQTTYLGYHWVPAALSISSHGPFGRVCGATPDGRLAGVTLTDGILSATPGTDVNGPIALLNSGIKLDCTDMRSVQLNMKFHPNAVKGTEGSHHLVDLIRGYFSKGGYHIQFNIVDSKMLRDAQAHPENYRDLIVRVAGFSAYWVELGKPIQDEIIARTEYGTSV,seq_41fba5b6e78a9a04,l-lysine +fold5_WT_idx012620,test,N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O,MTPEQFRQYGHQLIDLIADYRQTVGERPVMAQVEPGYLKAALPATAPQQGEPFAAILDDVNNLVMPGLSHWQHPDFYGYFPSNGTLSSVLGDFLSTGLGVLGLSWQSSPALSELEETTLDWLRQLLGLSGQWSGVIQDTASTSTLVALISARERATDYALVRGGLQAEPKPLIVYVSAHAHSSVDKAALLAGFGRDNIRLIPTDERYALRPEALQAAIEQDLAAGNQPCAVVATTGTTTTTALDPLRPVGEIAQANGLWLHVDSAMAGSAMILPECRWMWDGIELADSVVVNAHKWLGVAFDCSIYYVRDPQHLIRVMSTNPSYLQSAVDGEVKNLRDWGIPLGRRFRALKLWFMLRSEGVDALQARLRRDLDNAQWLAGQVEAAAEWEVLAPVQLQTLCIRHRPAGLEGEALDAHTKGWAERLNASGAAYVTPATLDGRWMVRVSIGALPTERGDVQRLWARLQDVIKG,seq_71466a05bbd0eadd,2-phenylethylamine +fold5_WT_idx012628,test,C[C@@](O)(CCOP(=O)(O)OP(=O)(O)O)CC(=O)O,MAAGKNWVLTVTAQTPTNIAVIKYWGKRDEDLILPINDSISVTLDPDHLCTTTSVAVSPAFTHDRMWLNGKEVPLSGVRYQNCLKELRSLANDVEEEEKGIKISKKDWEKLHVHIVSYNNFPTAAGLASSAAGLACLVFSLAKLMNVKEDNSRLSAIARQGSGSACRSLYGGFVKWIMGKEENGSDSIAVQLADEKHWDDLVIIIVVVSSRQKETSSTSGMRETVETSALIQHRAKEVVPKRIIQMEEATKNRDFPAFSRLACADSNQFHAVCLDTLPPIFYMKDTSHRIISCVEKWNRFEGTPQVAYTFDAGPNAVLISHNRKTAAQLLQRLLFYFPPQSEADLNSYVIGDKSILQDAGIQDLKDIEALSPPPEIEDNIPSQKYRGDVSYFICTRPGRGPVVLSDESRSLINPETGLPK,seq_4c65c1512e6991b2,norepinephrine +fold5_WT_idx012729,test,C=C(OP(=O)(O)O)C(=O)O,MSLSESLAKYGITGATNIVHNPSHEELFAAETQASLEGFEKGTVTEMGAVNVMTGVYTGRSPKDKFIVKNEASKEIWWTSDEFKNDNKPVTEEAWAQLKALAGKELSNKPLYVVDLFCGANENTRLKIRFVMEVAWQAHFVTNMFIRPTEEELKGFEPDFVVLNASKAKVENFKELGLNSETAVVFNLAEKMQIILNTWYGGEMKKGMFSMMNFYLPLQGIAAMHCSANTDLEGKNTAIFFGLSGTGKTTLSTDPKRLLIGDDEHGWDDDGVFNFEGGCYAKVINLSKENEPDIWGAIKRNALLENVTVDANGKVDFADKSVTENTRVSYPIFHIKNIVKPVSKAPAAKRVIFLSADAFGVLPPVSILSKEQTKYYFLSGFTAKLAGTERGITEPTPTFSSCFGAAFLTLPPTKYAEVLVKRMEASGAKAYLVNTGWNGTGKRISIKDTRGIIDAILDGSIDTANTATIPYFNFTVPTELKGVDTKILDPRNTYADASEWEVKAKDLAERFQKNFKKFESLGGDLVKAGPQL,seq_79f9051b3d9a1945,nadph +fold5_WT_idx012783,test,O=Cc1ccccc1,MRNPGASFLIKHFLVLSLFLCAGTAHNPPEIVRHIVFNRYKSQLSQKQIDQIIADYGNLQNIAPEMKEWKWGTDLGPAVEDRADGFTHAYESTFHSVADFLNFFYSPPALEFAKEFFPACEKIVVLNYIINETFPYTWALPNKYVVT,seq_37de9143346ab4e4,"5,10-methenyltetrahydrofolate" +fold5_WT_idx012850,test,C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O,MHADLAATTSREDFRLLAAEHRVVPVTRKVLADSETPLSAYRKLAANRPGTFLLESAENGRSWSRWSFIGAGAPTALTVREGQAVWLGAVPKDAPTGGDPLRALQVTLELLATADRQSEPGLPPLSGGMVGFFAYDMVRRLERLPERAVDDLCLPDMLLLLATDVAAVDHHEGTITLIANAVNWNGTDERVDWAYDDAVARLDVMTAALGQPLPSTVATFSRPEPRHRAQRTVEEYGAIVEYLVDQIAAGEAFQVVPSQRFEMDTDVDPIDVYRILRVTNPSPYMYLLQVPNSDGAVDFSIVGSSPEALVTVHEGWATTHPIAGTRWRGRTDDEDVLLEKELLADDKERAEHLMLVDLGRNDLGRVCTPGTVRVEDYSHIERYSHVMHLVSTVTGKLGEGRTALDAVTACFPAGTLSGAPKVRAMELIEEVEKTRRGLYGGVVGYLDFAGNADFAIAIRTALMRNGTAYVQAGGGVVADSNGSYEYNEARNKARAVLNAIAAAETLAAPGANRSGC,seq_65470bb3fe1c4c40,nadph +fold5_WT_idx012897,test,O=C=O,MAPLCPSPWLPLLIPAPAPGLTVQLLLSLLLLVPVHPQRLPRMQEDSPLGGGSSGEDDPLGEEDLPSEEDSPREEDPPGEEDLPGEEDLPGEEDLPEVKPKSEEEGSLKLEDLPTVEAPGDPQEPQNNAHRDKEGDDQSHWRYGGDPPWPRVSPACAGRFQSPVDIRPQLAAFCPALRPLELLGFQLPPLPELRLRNNGHSVQLTLPPGLEMALGPGREYRALQLHLHWGAAGRPGSEHTVEGHRFPAEIHVVHLSTAFARVDEALGRPGGLAVLAAFLEEGPEENSAYEQLLSRLEEIAEEGSETQVPGLDISALLPSDFSRYFQYEGSLTTPPCAQGVIWTVFNQTVMLSAKQLHTLSDTLWGPGDSRLQLNFRATQPLNGRVIEASFPAGVDSSPRAAEPVQLNSCLAAGDILALVFGLLFAVTSVAFLVQMRRQHRRGTKGGVSYRPAEVAETGA,seq_9615a726f6c2d0b6,4-nitrotoluene +fold5_WT_idx012914,test,O=C1C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]1O,MKPVIVKNVRIGEGNPKIVVPIVAPTAEDILAEATASQTLDCDLVEWRLDYYENVADFSDVCNLSQQVMERLGQKPLLLTFRTQKEGGEMAFSEENYFALYHELVKKGALDLLDIELFANPLAADTLIHEAKKAGIKIVLCNHDFQKTPSQEEIVARLRQMQMRQADICKIAVMPQDATDVLTLLSATNEMYTHYASVPIVTMSMGQLGMISRVTGQLFGSALTFGSAQQASAPGQLSVQVLRNYLKTFEQNK,seq_fdf21fc17d26f73d,nadph +fold5_WT_idx012957,test,CC(=O)C=O,MTVQTSKNPQVDIAEDNAFFPSEYSLSQYTSPVSDLDGVDYPKPYRGKHKILVIAADERYLPTDNGKLFSTGNHPIETLLPLYHLHAAGFEFEVATISGLMTKFEYWAMPHKDEKVMPFFEQHKSLFRNPKKLADVVASLNADSEYAAIFVPGGHGALIGLPESQDVAAALQWAIKNDRFVISLCHGPAAFLALRHGDNPLNGYSICAFPDAADKQTPEIGYMPGHLTWYFGEELKKMGMNIINDDITGRVHKDRKLLTGDSPFAANALGKLAAQEMLAAYAG,seq_ae049fded6505986,"5,5'-dithio-bis(2-nitrobenzoic acid)" +fold5_WT_idx012968,test,CC=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MAQTFELELPEFEYLTYRVEDGMGIVTISRPQALNALNQDLLIELASVTEVITQDPEVKVAIFTGEGKAFVAGADIAQIASLQDVFAAREFAIMGQSVFNEIAALPVPSIAAINGYALGGGLELALACDLRVASRNAKLGLPEVGLGIIPGFGGTQRLPRLVGRGRALDLIFTGRHVPAEEALGLGLVNRVGEDALQTAKELAAAILKNGPVALALAKEAVGRGENLDLQEALEVEADLFGLACATQDMREGTRAFLEKRPAQFKGE,seq_08b5fa5ac2f566d2,hydrogen peroxide +fold5_WT_idx012997,test,c1ccc2[nH]ccc2c1,MFEKGSLIPYLTAGDPSVEKTLEFLLAVEEFAGLIELGIPFSDPMADGKTIQESHYRALRNGFKLDDTFRILREFRRHSSTPVILMTYYNPVFRTGVKKFLGEAKASGADGILVVDLPVSHAGEFLDAAKEEGLKTVFLAAPNTPDERLREIDKASTGFVYLISLYGTTGARDRLPETAFEFVRRARKICNNKLAVGFGVSRREQVEELLKAGADGVVVGSALIELISRSENPVEELRRKVAELSGYSRAL,seq_af89604217b3a083,glutathione +fold5_WT_idx013013,test,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2[nH]1,MSQTRKKAIITGISGQDGAYLTKLLLDKGYEVTGTYRRTSSVNFWRIAELGVDTHPNLTLVEHDLTDAGSSLRLLERTQPDELYNLAAQSFVGVSFDQPATTAEVTGIGPLNLLEAIRVVSPKTRFYQASTSEMFGKVQAIPQTETTAFYPRSPYGVAKLYAHWMTVNYRESYGLFGSSGILFNHESPLRGREFVTRKITDTVAKIRLGKATKLELGNLDAKRDWGFALEYVEGMWRMLQADEPDTYVLATNRTETVRDFVRMAFAAAGYQIEWTGKGEQERGLDASTGNVLVEVNPKFYRPAEVDLLIGCADKAKSKLGWAPKTTLEQLCQMMVEADLTRNQHHDTF,seq_74387ebd7a5c26d2,sulfite +fold5_WT_idx013015,test,N[C@H](CCC(=O)O)C(=O)O,MTISFLLRSCLRSAVRSLPKAALIRNTSSMTEGLQPASVVVLPRSLAPAFESFCQGNRGPLPLLGQSEAVKTLPQLSAVSDIRTICPQLQKYKFGTCTGILTSLEEHSEQLKEMVTFIIDCSFSIEEALEQAGIPRRDLTGPSHAGAYKTTVPCATIAGFCCPLVVTMRPIPKDKLERLLQATHAIRGQQGQPIHIGDPGLLGIEALSKPDYGSYVECRPEDVPVFWPSPLTSLEAVISCKAPLAFASPPGCMVMVPKDTASSASCLTPEMVPEVHAISKDPLHYSIVSAPAAQKVRELESTIAVDPGNRGIGHLLLKDELLQAALSLSHARSVLVTTGFPTHFNHEPPEETDGPPGAIALAAFLQALGKETAMVVDQRALNLHMRIVEDAIRQGVLKTPIPILTYQGRSMEDARAFLCKDGDPKSPRFDHLVAIERAGRAADGNYYNARKMNIKHLVDPIDDIFLAAQKIPGISSTGVGDGGNELGMGKVKAAVKKHIRNGDVIACDVEADFAVIAGVSNWGGYALACALYILNSCQVHERYLRRATGPSRRAGEQSWIQALPSVAKEEKMLGILVENQVRSGVSGIVGMEVDGLPFHDVHAEMIRKLVGATTVHM,seq_7355da40c0d5607a,sulfite +fold5_WT_idx013090,test,N[C@@H](CCOP(=O)(O)O)C(=O)O,MTVPPTATHQPWPGVIAAYRDRLPVGDDWTPVTLLEGGTPLIAATNLSKQTGCTIHLKVEGLNPTGSFKDRGMTMAVTDALAHGQRAVLCASTGNTSASAAAYAARAGITCAVLIPQGKIAMGKLAQAVMHGAKIIQIDGNFDDCLELARKMAADFPTISLVNSVNPVRIEGQKTAAFEIVDVLGTAPDVHALPVGNAGNITAYWKGYTEYHQLGLIDKLPRMLGTQAAGAAPLVLGEPVSHPETIATAIRIGSPASWTSAVEAQQQSKGRFLAASDEEILAAYHLVARVEGVFVEPASAASIAGLLKAIDDGWVARGSTVVCTVTGNGLKDPDTALKDMPSVSPVPVDPVAVVEKLGLA,seq_feb1101881f3ebd2,"dtdp-3-amino-3,4,6-trideoxy-alpha-d-glucose" +fold5_WT_idx013120,test,CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O,MTDPAVTPLAFSIPQLYCPFPTAIHPEVDTLTRAGMDFMTHHGFCNTEADRLVVANIDAGAIVARWYPNPDFPVDRLQMVTDFLYLYFLIDDLRFEVINSDTGLAGPIALFAQHLDLWEYPQAHRREELDLFHQAIHDLASRMAELTTPTKAARMRRSINGWFLALLREIALFNDDHAVMAEEYLPIRVVTVASRLMIDVNGFICPAEVPGDEWYSLKVQAAAEAAMSVCLYDNELYSAGKEQWLKSRATAHDRRPRNLVALIQAQTGGSTEHALQEVAEYRNRTVCLYLNLRSQLEKTASPALLAYLSVLDGVISGNLDAHATSSRYHNPDGHHPHAIAFTPLRTTDECSARAHTPIAPPIAWWWEQLDQ,seq_62db1e23f4a61396,(r)-reticuline +fold5_WT_idx013125,test,O=C(CO)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MPSTGSTPILAHDVKSPHRGSLALDGGKTGYRVTVHREDRYEIIIGRGTLARLGELLRPVMAANEADSAVIITDNHVGPLYAELVTKRISATGAPVQCIVIPAGEPSKSIAQAHRLWDELRSRSVRRRTFLVALGGGVLCDLVGFVATTYLRGIPYVNVATSLMGQVDGAIGGKVGVDHSTGKNLIGGFYHPDLVVIDPSCLATLPLAEVINGLAEAVKVALIGTPGLFEQLERLPMSTAWPLDQAAPERLIEGLGPIIPAAIGKKLELLAPDPFEQDLRRLLNLGHSVGHGLEAATHFVRYRHGEAVAIGTATVTAISTGLGLTSVDTLRRILRLLQKLRLPVTVPDDLREVVWQHLETARLVRNGRLLLVMPTAIDHSVIIDDITRGQYDAACQLVAQEAPACG,seq_21201eb71a9bb466,s-adenosyl-l-methionine +fold5_WT_idx013291,test,N[C@@H](CCSC[C@H](N)C(=O)O)C(=O)O,MPIKRLDTVVVNTGSQNDQHSASVPPVYLSTTFKVDLNNEDAQNYDYSRSGNPTRSVLQHQIGKLYRVPQENVLAVSSGMTTLDVILRGLVLLNGTDNHTPTIIAGDDLYGGTQRLLNFFKQQSHAVSVHVDTSDFEKFKTVFQSLDKVDCVLLESPTNPLCKVVDIPRILRFVKCISPDTTVVVDNTMMSGLNCNPLQLNPGCDVVYESATKYLNGHHDLMGGVIISKTPEIASKLYFVINSTGAGLSPMDSWLLVRGLKTLGVRLYQQQRNAMILAHWLENSCGFKPTRTNKATKTRFVGLRSNPDFKLHKSFNNGPGAVLSFETGSFEHSKRLVSSKKLSIWAVTVSFGCVNSLLSMPCKMSHASIDPELRKERDFPEDLVRLCCGIENIVDLKKDLLAAMVDADIIEVRENGKYLFNKLNKNLAVNTTIDDLHKPLSIYEEFYNQDLIRKDSELNIKSSKL,seq_2d656cc06092eaaa,salicoyl-coa +fold5_WT_idx013322,test,C[N+](C)(C)[C@@H](Cc1cnc(S(=O)C[C@H](N)C(=O)O)[nH]1)C(=O)O,MMLAQQWRDARPKVAGLHLDSGACSRQSFAVIDATTAHARHEAEVGGYVAAEAATPALDAGRAAVASLIGFAASDVVYTSGSNHAIDLLLSSWPGKRTLACLPGEYGPNLSAMAANGFQVRALPVDDDGRVLVDEASHELSAHPVALVHLTALASHRGIAQPAAELVEACHNAGIPVVIDAAQALGHLDCNVGADAVYSSSRKWLAGPRGVGVLAVRPELAERLQPRIPPSDWPIPMSVLEKLELGEHNAAARVGFSVAVGEHLAAGPTAVRERLAEVGRLSRQVLAEVDGWRVVEPVDQPTAITTLESTDGADPASVRSWLIAERGIVTTACELARAPFEMRTPVLRISPHVDVTVDELEQFAAALREAP,seq_310012b2d8d7142b,cinnamyl alcohol +fold5_WT_idx013453,test,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,MGVPLKKNKLNYSDLNNAFESELHAIADWWVDNTVDEIHGGFVGEMSVDNKVNATADKGIILNTRILWFFSEAALFTGNKRYAQMAERAYYYIVDHFLDTEHGGVFWALDYRGNVVNNRKQVYAQAFAIYGLSAYYRLTKQADVLAQAHAIFELTEANAQDENHQGYLEAFSNTWGRLDDMRLSEKDLNSPKSMNTHLHILEAYTALHIAAPSPKVSAAIKHCLELFDRYIINKANWHLRMFQDMDWEDVSASYSYGHDIECSWLMWEAVESLESEELHAHYKPAVIALAETCLEQGIGRYNEVLDAYNFETQTLVDERVWWVQAEALVGFLNAYHLAGEQRYLDAALNVWEFINSYQKDSVGGEWHWLSRLDLPHTGDCKMGPWKAPYHNGRAMMESIKLVQRIFGNNE,seq_8a0c6214ed554854,isoniazid +fold5_WT_idx013475,test,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O,MGVPLKKNKLNYSDLNNAFESELHAIADWWVDNTVDEIHGGFVGEMSVDNKVNATADKGIILNTRILWFFSEAALFTGNKRYAQMAERAYYYIVDHFLDTEHGGVFWALDYRGNVVNNRKQVYAQAFAIYGLSAYYRLTKQADVLAQAHAIFELTEANAQDENHQGYLEAFSNTWGRLDDMRLSEKDLNSPKSMNTHLHILEAYTALHIAAPSPKVSAAIKHCLELFDRYIINKANWHLRMFQDMDWEDVSASYSYGHDIECSWLMWEAVESLESEELHAHYKPAVIALAETCLEQGIGRYNEVLDAYNFETQTLVDERVWWVQAEALVGFLNAYHLAGEQRYLDAALNVWEFINSYQKDSVGGEWHWLSRLDLPHTGDCKMGPWKAPYHNGRAMMESIKLVQRIFGNNE,seq_8a0c6214ed554854,lauroyl-coa +fold5_WT_idx013620,test,OC1OC[C@H](O)[C@H](O)[C@H]1O,MTKLSFIEQGLRVLDIERQALFDIKQYVDDNFHQACQLMYDCSGRIIIIGMGKSGHIGHKIAATLASTGSPAFFVHPGEASHGDLGMITKNDVVMLISNSGETSEVLNIIPVLKRLGAKIISMTGNTQSTMATLANVHVCIKVEKEACSLGLAPTASTTATLAMGDAMAVALLEARGFTADDFALSHPGGSLGKRLLLTLKDVMHSGVNTPIITTSQTIKDALIEMTAKGLGMTAIVDDNQQLAGLFTDGDLRRILEQRVDIHTTSIDAVMTKSCTTATQDMLAAQALNIMEHKRINGLIIINEHNQPIGALNMQDLLKAGVL,seq_c37133e5f08d79e1,l-gln-l-glu +fold5_WT_idx013778,test,N[C@@H](Cc1ccc(O)cc1)C(=O)O,MGDAPSPEEKLHLITRNLQEVLGEEKLKEILKERELKVYWGTATTGKPHVAYFVPMSKIADFLKAGCEVTILFADLHAYLDNMKAPWELLELRTSYYENVIKAMLESIGVPLEKLKFIKGTDYQLSKEYTLDVYRLSSVVTQHDAKKAGAEVVKQVEHPLLSGLLYPGLQALDEEYLKVDAQFGGVDQRKIFTFAEKYLPALGYSKRVHLMNPMVPGLTGSKMSSSEEESKIDLLDRKEDVKKKLKKAFCEPGNVENNGVLSFIKHVLFPLKSEFVILRDEKWGGNKTYTVYLELEKDFAAEVVHPGDLKNSVEVALNKLLDPIREKFNTPALKKLASAAYPDPPKQKPTAKGPAKNSEPEEIIPSRLDIRVGKIVSVEKHPDADSLYVEKIDVGEAEPRTVVSGLVQFVPKEELQDRLVVVLCNLKPQKMRGVDSQGMLLCASIEGVSRQVEPLDPPEGSAPGERVFVKGYEKGQPDEELKPKKKVFEKLQADFRISEECIAQWKQTNFMTKLGCISCKSLKGGNIS,seq_f7987482f32a1c7d,d-glycerate +fold5_WT_idx014100,test,O=C([O-])CCC(=O)[O-],MNKGENMNLEMWVQNISATFPWYAQLLRDKQADLSRLESLPLITEELLTQHYYHAENSFPGEHHSYLTSGTTSGKRKRIFYSDNDQRIYLQQRMDIIRDFCGEGHTRACADLGTGHAAATAGEIFQAMGCDVELIDFTRPIEQHIEVLNRFKPDIFFTMPMILDSLIATGKLDFQPKRIILLGDVASLNWQNKVADYFHIQPAQVLDLFGSIEIGSIAFYNHAQKRYQFDSYVRPEVVPVQSLYPGAKYGGDGGILLLTSFAREYFPAVRFVTNDLIEGFAQENVGGRTVYTYQRCLGRFAGEFKHGEKINLSDISDALANNLPYHKYDLADHEGGLVIRIAAKSIPTEVIEAIKHDLLARNPDIAQMISSGLVGDIRIQCVDAQEITGNVSKRRY,seq_eca1c04dec5145d0,5-phospho-alpha-d-ribose 1-diphosphate +fold5_WT_idx014149,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MGKRMVVVGGVAGGASAAAKAKRENPELEVVVYEKSGWVSYGACGLPYVLSGEIPRLERLVARTPEEFRKQGVLVHTRHEVVDVDYELRTLTVHDHAEGRTFQDRFDHLVLATGARPSLPPIPGTEQEGVYTLRTMEDGERLLKALPQARRAAILGAGYIGLEAAEAFRKRGLQVTLLEAKDRPLPHWDPEVGALLKEELERHGVEVWTGVKVEAFRGMGRVEAVETSEGVVPADLVLLATGIRPNTELAQAMGVALGPTGAIATDERMRTNLEGVYAAGDVAESFHRVLKRPYWLPLGDVANKHGRTAGSVIAGREARFLGVVGTAIFKAFDLAVATTGLSLEGALKEGFWAKKVFIQSRDGAHYYPGSGPLWVELVYEEGTGRLLGGAVVARGHGALRIDVLAALLHREGSVEDLLALDLAYAPPFSPVWDPLLIAAQQAR,seq_c8986629b32ebfaf,"5,10-dihydrophenazine 1-carboxylate" +fold5_WT_idx014150,test,COC1=C(OC)C(=O)C(CC=C(C)C)=C(C)C1=O,MLVKFRKCGQANIFRSISNVRKIYNVAKNNLKNNKDIERKEKIIILGSGWGGFNFLLNIDFKKYDVTLISPRNYFTFTPLLPCLCSGTLSVNVCTESIRNFLRKKNGYCGNYLQLECTDVFYEDKYINCIDIENNKVKLFYDYLIIAVGAKTNTFNINGVDKYAYFVKDIDDALKIRKKFLDILEKCTLPNISNEEKKKMLHVAVVGGGPTGVEVTAEFADFINKEVKINYKDIFNFISISIIEGGNNLLPTFTQNISDFTKENFHNLNINVLTNYYVIDVDKHSFHIQSSLNKNEKKKLSYGLLIWASGLAQTTLIQKFLKTIPVQANNAILKVDEKLRVIGIPSNNIYAIGDCKKIQPKLLHEHTNEIIKILTGNKLTSEALKLKQSELTKTFPQLSISKWDYEKNKKGEMTPQQFHDYLFEIDKNYKSPTPTAQNAKQEAYYLSNVFNNFIHTNQKFNIPSFIEKWKGSLAYIGNHQVVADLPYYELKGGRFSSTFWKVVYIQLLLSWKSRFHFFIDFIKTKWYGRPFIK,seq_64d6632bec2db094,l-tryptophan +fold5_WT_idx014157,test,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,MVKDTYISSASKTPPMERTVRVTGMTCAMCVKSIETAVGSLEGVEEVRVNLATETAFIRFDEKRIDFETIKRVIEDLGYGVVDEQAAVSAEVEHLSRMKRKLYVAAFAGVLLLFLAHFISLPYEDFVQLLIALPAIFYSGSSIFKAAFSALRRRTLNMDVMYSMGVGAAFLASVLSTAGVLPREYSFYETSVLLLAFLLLGRTLEARAKSRTGEAIKKLVGLQAKTAVVIRDGKEIAVPVEEVAVGDIVIVRPGEKIPVDGVVVEGESYVDESMISGEPVPVLKSKGDEVFGATINNTGVLKIRATRVGGETLLAQIVKLVEDAMGSKPPIQRLADKVVAYFIPTVLLVAISAFIYWYFIAHAPLLFAFTTLIAVLVVACPCAFGLATPTALTVGMGKGAELGILIKNADALEVAEKVTAVIFDKTGTLTKGKPEVTDLVPLNGDERELLRLAAIAERRSEHPIAEAIVKKALEHGIELGEPEKVEVIAGEGVVADGILVGNKRLMEDFGVAVSNEVELALEKLEREAKTAVIVARNGRVEGIIAVSDTLKESAKPAVQELKRMGIKVGMITGDNWRSAEAISRELNLDLVIAEVLPHQKSEEVKKLQAKEVVAFVGDGINDAPALAQADLGIAVGSGSDVAVESGDIVLIRDDLRDVVAAIQLSRKTMSKIKQNIFWALIYNVILIPAAAGLLYPIFGVVFRPEFAGLAMAMSSVSVVANSLLLRNYVPPIRRGGDSVEKIVLELSGLSCHHCVARVKKALEEAGAKVEKVDLNEAVVAGNKEDVDKYIKAVEAAGYQAKLRS,seq_82fea28e76bd9f1a,validamine 7-phosphate +fold5_WT_idx014158,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MVKDTYISSASKTPPMERTVRVTGMTCAMCVKSIETAVGSLEGVEEVRVNLATETAFIRFDEKRIDFETIKRVIEDLGYGVVDEQAAVSAEVEHLSRMKRKLYVAAFAGVLLLFLAHFISLPYEDFVQLLIALPAIFYSGSSIFKAAFSALRRRTLNMDVMYSMGVGAAFLASVLSTAGVLPREYSFYETSVLLLAFLLLGRTLEARAKSRTGEAIKKLVGLQAKTAVVIRDGKEIAVPVEEVAVGDIVIVRPGEKIPVDGVVVEGESYVDESMISGEPVPVLKSKGDEVFGATINNTGVLKIRATRVGGETLLAQIVKLVEDAMGSKPPIQRLADKVVAYFIPTVLLVAISAFIYWYFIAHAPLLFAFTTLIAVLVVACPCAFGLATPTALTVGMGKGAELGILIKNADALEVAEKVTAVIFDKTGTLTKGKPEVTDLVPLNGDERELLRLAAIAERRSEHPIAEAIVKKALEHGIELGEPEKVEVIAGEGVVADGILVGNKRLMEDFGVAVSNEVELALEKLEREAKTAVIVARNGRVEGIIAVSDTLKESAKPAVQELKRMGIKVGMITGDNWRSAEAISRELNLDLVIAEVLPHQKSEEVKKLQAKEVVAFVGDGINDAPALAQADLGIAVGSGSDVAVESGDIVLIRDDLRDVVAAIQLSRKTMSKIKQNIFWALIYNVILIPAAAGLLYPIFGVVFRPEFAGLAMAMSSVSVVANSLLLRNYVPPIRRGGDSVEKIVLELSGLSCHHCVARVKKALEEAGAKVEKVDLNEAVVAGNKEDVDKYIKAVEAAGYQAKLRS,seq_82fea28e76bd9f1a,"2-methyl-1-(2,4,6-trihydroxyphenyl)propan-1-one" diff --git a/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold5_seqid_leq_60/catpred_input_input.csv b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold5_seqid_leq_60/catpred_input_input.csv new file mode 100644 index 00000000..a0aa1e7b --- /dev/null +++ b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold5_seqid_leq_60/catpred_input_input.csv @@ -0,0 +1,193 @@ +pair_id,split,SMILES,sequence,pdbpath,substrate_name +fold5_WT_idx000442,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MPNKITKEALTFDDVSLIPRKSSVLPSEVSLKTQLTKNISLNIPFLSSAMDTVTESQMAIAIAKEGGIGIIHKNMSIEAQRKEIEKVKTYKFQKTINTNGDTNEQKPEIFTAKQHLEKSDAYKNAEHKEDFPNACKDLNNKLRVGAAVSIDIDTIERVEELVKAHVDILVIDSAHGHSTRIIELIKKIKTKYPNLDLIAGNIVTKEAALDLISVGADCLKVGIGPGSICTTRIVAGVGVPQITAICDVYEACNNTNICIIADGGIRFSGDVVKAIAAGADSVMIGNLFAGTKESPSEEIIYNGKKFKSYVGMGSISAMKRGSKSRYFQLENNEPKKLVPEGIEGMVPYSGKLKDILTQLKGGLMSGMGYLGAATISDLKINSKFVKISHSSLKESHPHDVFSIT,seq_d7bc794e5ba5658a,benzyl alcohol +fold5_WT_idx000549,test,O=C([O-])C(=O)[C@@H](O)[C@H](O)[C@H](O)CO,MKPSVILYKALPDDLLQRLQEHFTVHQVANLSPQTVEQNAAIFAEAEGLLGSNENVNAALLEKMPKLRATSTISVGYDNFDVDALTARKILLMHTPTVLTETVADTLMALVLSTARRVVEVAERVKAGEWTASIGPDWYGTDVHHKTLGIVGMGRIGMALAQRAHFGFNMPILYNARRHHKEAEERFNARYCDLDTLLQESDFVCLILPLTDETHHLFGAEQFAKMKSSAIFINAGRGPVVDENALIAALQKGEIHAAGLDVFEQEPLSVDSPLLSMANVVAVPHIGSATHETRYGMAACAVDNLIDALQGKVEKNCVNPHVAD,seq_faf1d72315934efb,nadp+ +fold5_MD_idx000641,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSVGKPLPHDSARAHVTGQARYLDDLPCPANTLHLAFGLSTEASAAITGLDLEPVRESPGVIAVFTAADLPHDNDASPAPSPEPVLATGEVHFVGQPIFLVAATSHRAARIAARKARITYAPRPAILTLDQALAADSRFEGGPVIWARGDVETALAGAAHLAEGCFEIGGQEHFYLEGQAALALPAEGGVVIHCSSQHPSEIQHKVAHALGLAFHDVRVEMRRMGGGFGGKASQGNHLAIACAVAARATGRPCKMRYDRDDDMVITGKRHDFRIRYRIGADASGKLLGADFVHLARCGWSADLSLPVCDRAMLHADGSYFVPALRIESHRLRTNTQSNTAFRGFGGPQGALGMERAIEHLARGMGRDPAELRALNFYDPPERGGLSAPPSPPEPIATKKTQTTHYGQEVADCVLGELVTRLQKSANFTTRRAEIAAWNSTNRTLARGIALSPVKFGISFTLTHLNQAGALVQIYTDGSVALNHGGTEMGQGLHAKMVQVAAAVLGIDPVQVRITATDTSKVPNTSATAASSGADMNGMAVKDACETLRGRLAGFVAAREGCAARDVIFDAGQVQASGKSWRFAEIVAAAYMARISLSATGFYATPKLSWDRLRGQGRPFLYFAYGAAITEVVIDRLTGENRILRTDILHDAGASLNPALDIGQIEGAYVQGAGWLTTEELVWDHCGRLMTHAPSTYKIPAFSDRPRIFNVALWDQPNREETIFRSKAVGEPPFLLGISAFLALHDACAACGPHWPDLQAPATPEAVLAAVRGAEGRA,seq_3e0cb9d363dd6077,d-threose +fold5_WT_idx000739,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MAPKSSTRVPLSVKGPIDCPYEGKEMLNLPQFNRGTAFTAEERDLFNLVGNLPAALQTLQNQVDRAYDQYSSISTALGKNTFLMSLKVQNEVLYFKLLQDHLKEMFSIIYTPTESEAIEHYSRLFRRPEGCFLNINHPEYIERSLAAWGTEEDIDYIIVSDGEEILGIGDQGVGAIGISSAKAVLMTLCAGVHPSRCIPVALDVGTDNEQLLEDELYLGNRHNRVRGGRYDKFVDDFVQCVKKLYPRAVLHFEDFGLPNARRLLDTYRPRLACFNDDVQGTGAVTLAALSSAVRVAGIDFRDLRTVIFGAGTAGTGIADQLRDFLNTQGISKQQVIDHIWLVDKPGLLLKSMHDKLTSAQRPYAASDDRWKEIDTKSLSEIVKKVKPHVLIGCSTKPKAFNEAVLREMAKHVERPIVFPLSNPTRLHEATPAEIFKYTDGKALVATGSPFDPVDGKEIAENNNCFVYPGIGMGSILSRADRVTETMIAAVVKELASLAPSEKDPTGALLPDVADIRDISAKIATAVVLQALEEGTARVEEIEGIKVPRDRDHCLEWVKEQMWQPEYRPLRKV,seq_0b5a4625d97106ec,nad+ +fold5_MD_idx000909,test,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MATIFSGGSVSPFLFHTNKGTSFTPKAPILHLKRSFSAKSVASVGTEPSLSPAVQTFWKWLQEEGVITAKTPVKASVVTEGLGLVALKDISRNDVILQVPKRLWINPDAVAASEIGRVCSELKPWLSVILFLIRERSREDSVWKHYFGILPQETDSTIYWSEEELQELQGSQLLKTTVSVKEYVKNECLKLEQEIILPNKRLFPDPVTLDDFFWAFGILRSRAFSRLRNENLVVVPMADLINHSAGVTTEDHAYEVKGAAGLFSWDYLFSLKSPLSVKAGQQVYIQYDLNKSNAELALDYGFIEPNENRHAYTLTLEISESDPFFDDKLDVAESNGFAQTAYFDIFYNRTLPPGLLPYLRLVALGGTDAFLLESLFRDTIWGHLELSVSRDNEELLCKAVREACKSALAGYHTTIEQDRELKEGNLDSRLAIAVGIREGEKMVLQQIDGIFEQKELELDQLEYYQERRLKDLGLCGENGDILGDLGKFF,seq_ecfd8d80f011f6af,nadph +fold5_WT_idx001001,test,CCCCO,MKKPLRTSLLMLCLATPLAALAAGVDEAAIRATEQAGGEWLSHGRTYAEQRFSPLKQIDASNVRSLGLAWYMDLDNTRGLEATPLFHDGVIYTSMSWSRVIAVDAASGKELWRYDPEVAKVKARTSCCDAVNRGVALWGDKVYVGTLDGRLIALDAKTGKAIWSQQTTDPAKPYSITGAPRVVKGKVIIGNGGAEYGVRGFVSAYDADTGKLAWRFYTVPGDPALPYEHPELREAAKTWQGDQYWKLGGGGTVWDSMAYDPELDLLYVGTGNGSPWNREVRSPGGGDNLYLSSILAIRPDTGKLAWHYQVTPGDSWDFTATQQITLAELNIDGKPRKVLMQAPKNGFFYVLDRTNGKLISAEKFGKVTWAEKVDLATGRPVEAPGVRYEKEPIVMWPSPFGAHNWHSMSFNPGTGLVYIPYQEVPGVYRNEGKDFVTRKAFNTAAGFADATDVPAAVVSGALLAWDPVKQKAAWKVPYPTHWNGGTLSTAGNLVFQGTAAGQMHAYSADKGEALWQFEAQSGIVAAPMTFELAGRQYVAIMAGWGGVATLTGGESMNLPGMKNRSRLLVFALDGKAQLPPPAPAPAKVERVPQPVTAAPEQVQAGKQLYGQFCSVCHGMGTISGGLIPDLRQSSDATREHFQQIVLQGALKPLGMPSFDDSLKPEEVEQIKLYVMSREYEDYMARHKAAP,seq_14e1d378e4acf30b,menadione +fold5_WT_idx001070,test,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,GPSTDLVIGNKGFDGGIDSAILR,seq_83de11889cdd5a0d,nadph +fold5_WT_idx001177,test,OO,MADSRDPASDQMQHWKEQRAAQKADVLTTGAGNPVGDKLNVITVGPRGPLLVQDVVFTDEMAHFDRERIPERVVHAKGAGAFGYFEVTHDITKYSKAKVFEHIGKKTPIAVRFSTVAGESGSADTVRDPRGFAVKFYTEDGNWDLVGNNTPIFFIRDPILFPSFIHSQKRNPQTHLKDPDMVWDFWSLRPESLHQVSFLFSDRGIPDGHRHMNGYGSHTFKLVNANGEAVYCKFHYKTDQGIKNLSVEDAARLSQEDPDYGIRDLFNAIATGKYPSWTFYIQVMTFNQAETFPFNPFDLTKVWPHKDYPLIPVGKLVLNRNPVNYFAEVEQIAFDPSNMPPGIEASPDKMLQGRLFAYPDTHRHRLGPNYLHIPVNCPYRARVANYQRDGPMCMQDNQGGAPNYYPNSFGAPEQQPSALEHSIQYSGEVRRFNTANDDNVTQVRAFYVNVLNEEQRKRLCENIAGHLKDAQIFIQKKAVKNFTEVHPDYGSHIQALLDKYNAEKPKNAIHTFVQSGSHLAAREKANL,seq_21674f408b82abdb,butanal +fold5_WT_idx001219,test,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MSEFKGCPMGHGAAPQNGDGGDSGDTGNGWHGAQMDFARDMSYGDYLGLDQILSAQHPLSPDHNEMLFIVQHQTTELWMKLMLHELRAARDGVKSDQLQPAFKMLARVSRIMDQLVQAWNVLATMTPPEYSAMRPYLGASSGFQSYQYREIEFILGNKNAAMLRPHAHRPEHLELVETALHTPSMYDEAIRLMARRGFQIDPEVVERDWTQPTQYNASVEAAWLEVYRNPSAHWELYELGEKFVDLEDAFRQWRFRHVTTVERVIGFKRGTGGTEGVSYLRRMLDVVLFPELWKLRTDL,seq_2429e61195e9b14b,nad+ +fold5_MD_idx001257,test,CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O,MSWIKEGELSLWERFCANIIKAGPMPKHIAFIMDGNRRYAKECQVERQEGHSQGFNKLAETLRWCLNLGILEVTVYAFSIENFKRSKSEVDGLMDLARQKFSRLMEEKEKLQKHGVCIRVLGDLHLLPLDLQELIAQAVQATKNYNKCFLNVCFAYTSRHEISNAVREMAWGVEQGLLDPSDISESLLDKCLYTNRSPHPDILIRTSGEVRLSDFLLWQTSHSCLVFQPVLWPEYTFWNLFEAILQFQMNHSVLQKARDMYAEERKRQQLERDQATVTEQLLREGLQASGDAQLRRTRLHKLSARREERVQGFLQALELKRADWLARLGTASA,seq_b557cfd328ca3cc9,estrone +fold5_WT_idx001263,test,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MLPPVPALADYGISPDHGFLPPEPPLDVLPDPFYARWEWMVSNLQSLLLSRRIRDVVDQMPILSTSYLQSEGEWRRAYVVLGFILHGYVWGGSKPSERIPPQITIPLLEVCKHLELPPVATYAGVCLWNYRSIFPEEAADDVSNLSCLNTFTGSLDEQWFYLISVAIEARGAPSLSLALQAIAAARAGNSLVVTESLQKLAEVIDEVGALLERMYENCDPYVFYHRIRPYLAGSKNMADAGLPHGLLYDDGSTKPEYRQYGGGSNAQSSLIQFWDIALGVEHRPTGETRSETDKDDKEGVTGAPRHGFIHEMRSYMPGPHRRFLEHVSTVANIREYVEARRSDKALCIAYDACLSMLRTLRDKHIQMVSRYIIIPSRDAKGRAPRSSSPRRHAATTNLANTRNSDGKNKKLRGTGGTALIPFLKQARDETGEPAIDAWARRLLSNAPTEASFAALSKVGEHPDGHLQVVGLSGTWAADDSEGGICHW,seq_0a1a2326836f1d2d,4-nitroacetophenone +fold5_WT_idx001314,test,O=O,MTLSEDTLRAVEATAGLIAAQGIEFTRAFYERMLTKNEELKNIFNLAHQRTLRQPKALLDSLVAYALNIRRINELYELKGKGLPVPPEHWAELQGFFSAAERVANKHTSFGIQPAQYQIVGAHLLATIEDRITKDKDILAEWAKAYQFLADLFIKREEEIYAATEGCKGGWRQTRTFRVEEKTRVNEIICKFRLVPAEEGAGVVEHRPGQYLAIFVRSPEHFQHQQIRQYSIISAPNSAYYEIAVHRDEKGTVSRYLHDYVSTGDLLEVAPPYGDFFLRYLEADEQAPADTQASQEFQMLQSGAINFAAEKTMPIVLISGGIGQTPLLSMLRFLAQKEGKETARPIFWIHAAHNSRVRAFKEEVDAIRETALPSLRVVTFLSEVRATDREGEDYDFAGRINLDRISELTKLEADNANPHYFFVGPTGFMTAVEEQLKTKSVPNSRIHFEMFGPFKASH,seq_22e72b2633f3c68d,nadph +fold5_WT_idx001384,test,CCOc1ccc2ccc(=O)oc2c1,MGDSHVDTSSTVSEAVAEEVSLFSMTDMILFSLIVGLLTYWFLFRKKKEEVPEFTKIQTLTSSVRESSFVEKMKKTGRNIIVFYGSQTGTAEEFANRLSKDAHRYGMRGMSADPEEYDLADLSSLPEIDNALVVFCMATYGEGDPTDNAQDFYDWLQETDVDLSGVKFAVFGLGNKTYEHFNAMGKYVDKRLEQLGAQRIFELGLGDDDGNLEEDFITWREQFWPAVCEHFGVEATGEESSIRQYELVVHTDIDAAKVYMGEMGRLKSYENQKPPFDAKNPFLAAVTTNRKLNQGTERHLMHLELDISDSKIRYESGDHVAVYPANDSALVNQLGKILGADLDVVMSLNNLDEESNKKHPFPCPTSYRTALTYYLDITNPPRTNVLYELAQYASEPSEQELLRKMASSSGEGKELYLSWVVEARRHILAILQDCPSLRPPIDHLCELLPRLQARYYSIASSSKVHPNSVHICAVVVEYETKAGRINKGVATNWLRAKEPAGENGGRALVPMFVRKSQFRLPFKATTPVIMVGPGTGVAPFIGFIQERAWLRQQGKEVGETLLYYGCRRSDEDYLYREELAQFHRDGALTQLNVAFSREQSHKVYVQHLLKQDREHLWKLIEGGAHIYVCGDARNMARDVQNTFYDIVAELGAMEHAQAVDYIKKLMTKGRYSLDVWS,seq_4e097485fc20c28d,methylglyoxal +fold5_WT_idx001406,test,N=C(N)NCCC[C@H](N)C(=O)O,MEEKEILWNEAKAFIAACYQELGKEEEVKDRLADIKSEIDLTGSYVHTKEELEHGAKMAWRNSNRCIGRLFWNSLNVIDRRDVRTKEEVRDALFHHIETATNNGKIRPTITIFPPEEKGEKQVEIWNHQLIRYAGYESDGERIGDPASCSLTAACEELGWRGERTDFDLLPLIFRMKGDEQPVWYELPRSLVIEVPITHPDIEAFSDLELKWYGVPIISDMKLEVGGIHYNAAPFNGWYMGTEIGARNLADEKRYDKLKKVASVIGIAADYNTDLWKDQALVELNKAVLHSYKKQGVSIVDHHTAASQFKRFEEQEEEAGRKLTGDWTWLIPPISPAATHIFHRSYDNSIVKPNYFYQDKPYE,seq_5f261369c533f3f8,indole-3-acetaldehyde +fold5_WT_idx001475,test,[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+3],MKIRFVFILSVLISGVCCISKNVSRRVANRMTAHSRFLFVHDKYKRNKNFKLKNNKEENNFINLYTVKNPLKCKIVDKINLVRPNSPNEVYHLEINHNGLFKYLEGHTCGIIPYYNELDNNPNNQINKDHNIINTTNHTNHNNIALSHIKKQRCARLYSISSSNNMENLSVAIKIHKYEQTENAPNITNYGYCSGFIKNLKINDDIYLTGAHGYFNLPNDAIQKNTNFIFIATGTGISPYISFLKKLFAYDKNNLYNRNSNYTGYITIYYGVYNEDSILYLNELEYFQKMYPNNINIHYVFSYKQNSDATSFYVQDEIYKRKTEFLNLFNNYKCELYICGHKSIRYKVMDILKSHDQFDEKKKKRVHVEVY,seq_4cecaa903ab4afcd,p-nitrobenzaldehyde +fold5_WT_idx001571,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MTKLHFDTAEPVKITLPNGLTYEQPTGLFINNKFMKAQDGKTYPVEDPSTENTVCEVSSATTEDVEYAIECADRAFHDTEWATQDPRERGRLLSKLADELESQIDLVSSIEALDNGKTLALARGDVTIAINCLRDAAAYADKVNGRTINTGDGYMNFTTLEPIGVCGQIIPWNFPIMMLAWKIAPALAMGNVCILKPAAVTPLNALYFASLCKKVGIPAGVVNIVPGPGRTVGAALTNDPRIRKLAFTGSTEVGKSVAVDSSESNLKKITLELGGKSAHLVFDDANIKKTLPNLVNGIFKNAGQICSSGSRIYVQEGIYDELLAAFKAYLETEIKVGNPFDKANFQGAITNRQQFDTIMNYIDIGKKEGAKILTGGEKVGDKGYFIRPTVFYDVNEDMRIVKEEIFGPVVTVAKFKTLEEGVEMANSSEFGLGSGIETESLSTGLKVAKMLKAGTVWINTYNDFDSRVPFGGVKQSGYGREMGEEVYHAYTEVKAVRIKL,seq_3a3cc1b7476b91c7,1-deoxy-d-xylulose 5-phosphate +fold5_WT_idx001645,test,N[C@@H](CC1(C(=O)O)C=CC(O)C=C1)C(=O)[O-],MLLHFSPAKPLISPPNLRRNSPTFLISPPRSLRIRAIDAAQIFDYETQLKSEYRKSSALKIAVLGFGNFGQFLSKTLIRHGHDLITHSRSDYSDAANSIGARFFDNPHDLCEQHPDVVLLCTSILSTESVLRSFPFQRLRRSTLFVDVLSVKEFPKALFIKYLPKEFDILCTHPMFGPESGKHSWSGLPFVYDKVRIGDAASRQERCEKFLRIFENEGCKMVEMSCEKHDYYAAGSQFVTHTMGRVLEKYGVESSPINTKGYETLLDLVENTSSDSFELFYGLFMYNPNALEQLERLDMAFESVKKELFGRLHQQYRKQMFGGEVQSPKKTEQKLLNDGGVVPMNDISSSSSSSSSSS,seq_30c67122aa6d5b38,nadh +fold5_WT_idx001646,test,O=C(O)C(=O)CC1(C(=O)O)C=CC(O)C=C1,MLLHFSPAKPLISPPNLRRNSPTFLISPPRSLRIRAIDAAQIFDYETQLKSEYRKSSALKIAVLGFGNFGQFLSKTLIRHGHDLITHSRSDYSDAANSIGARFFDNPHDLCEQHPDVVLLCTSILSTESVLRSFPFQRLRRSTLFVDVLSVKEFPKALFIKYLPKEFDILCTHPMFGPESGKHSWSGLPFVYDKVRIGDAASRQERCEKFLRIFENEGCKMVEMSCEKHDYYAAGSQFVTHTMGRVLEKYGVESSPINTKGYETLLDLVENTSSDSFELFYGLFMYNPNALEQLERLDMAFESVKKELFGRLHQQYRKQMFGGEVQSPKKTEQKLLNDGGVVPMNDISSSSSSSSSSS,seq_30c67122aa6d5b38,3-hydroxypyruvate +fold5_MD_idx001665,test,N[C@@H](CS)C(=O)O,QKVLGRIQAQVLRSRATNALANVVRHEATSSRTAAKPAATSKEFRERQVRFNIKNEQTEGRPLYLDAQATTPMDPRVLDAMLPYLTNFYGNPHSRTHAYGWETESAVEKAREQVATLIGADPKEIIFTSGATESNNIAVKGVARFYGTKKRHVITTQTEHKCVLDSCRALENEGFKVTYLPVLANGLIDLQQLEETITSETSLVSIMTVNNEIGVRQPVDEIGKLCRSRRVFFHTDAAQAVGKVPLDVNAMNIDLMSISGHKIYGPKGVGALYVRRRPRVRLEPIQSGGGQERGLRSGTVPAPLAVGLGAAAELSLREMDYDKKWVDFLSNRLLDRISSALPHVIRNGDAKATYNGCLNLSFAYVEGESLLMALKDVALSSGSACTSASLEPSYVLRAIGTDEDLAHSSIRFGIGRFTTVEEVDYTADKCIKHVERLREMSPLWEMVQEGIDLKTIQWSQH,seq_13d9f17691ef0899,pyruvate +fold5_MD_idx001667,test,N[C@@H](CS)C(=O)O,STRRQAITLYRNLLRESEKLPSYNFRMYAARKIRDTFRANRSTRDFAEIDRQMAEGQQNLELIRRQVIIGHLYSADKLVIENKKTLKPSDD,seq_4349b9b514fdcf47,pyruvate +fold5_WT_idx001813,test,CSCC[C@H](N)C(=O)O,ADDKNPLEECFREDDYEEFLEIAKNGLKKTSNPKHIVYPVKPSEQLYEESLRDQLPTSMHRYPSMIQKIFFAGEYTANAHGWIDSTIK,seq_bdc119f4a4d86112,nad+ +fold5_WT_idx001975,test,O=N[O-],MAEQMQISRRTILAGAALAGALAPVLATTSAWGQGAVRKATAAEIAALPRQKVELVDPPFVHAHSQVAEGGPKVVEFTMVIEEKKIVIDDAGTEVHAMAFNGTVPGPLMVVHQDDYLELTLINPETNTLMHNIDFHAATGALGGGGLTEINPGEKTILRFKATKPGVFVYHCAPPGMVPWHVVSGMNGAIMVLPREGLHDGKGKALTYDKIYYVGEQDFYVPRDENGKYKKYEAPGDAYEDTVKVMRTLTPTHVVFNGAVGALTGDKAMTAAVGEKVLIVHSQANRDTRPHLIGGHGDYVWATGKFNTPPDVDQETWFIPGGAAGAAFYTFQQPGIYAYVNHNLIEAFELGAAAHFKVTGEWNDDLMTSVLAPSGT,seq_d09f5e08a200bbbb,l-malate +fold5_WT_idx001982,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MSRKIVVVGGVAGGASVAARLRRLSEEDEIIMVERGEYISFANCGLPYYIGGVITERQKLLVQTVERMSKRFNLDIRVLSEVVKINKEEKTITIKNVTTNETYNEAYDVLILSPGAKPIVPSIPGIEEAKALFTLRNVPDTDRIKAYIDEKKPRHATVIGGGFIGVEMVENLRERGIEVTLVEMANQVMPPIDYEMAAYVHEHMKNHDVELVFEDGVDALEENGAVVRLKSGSVIQTDMLILAIGVQPESSLAKGAGLALGVRGTIKVNEKFQTSDPHIYAIGDAIEVKDFVTETETMIPLAWPANRQGRMLADIIHGHTDSLYKGTLGTSVAKVFDLTVATTGLNEKILKRLNIPYEVVHVQANSHAGYYPNATPVLIKLIFNKDSGKIYGAQTLGRDGVDKRMDVIATAIKANLTVLDLPDLELSYAPPYSSAKDPVNMVGYAASNIVDGFVDTVQWHEIDRIVENGGYLIDVREPNELKQGMIKGSINIPLDELRDRLEEVPVDKDIYITCQLGMRGYVAARMLMEKGYKVKNVDGGFKLYGTVLPERIVY,seq_d988e52c81ae4b65,l-malate +fold5_WT_idx002008,test,CN(C)c1ccc(N=Nc2ccc(S(=O)(=O)N[C@@H](CC[S@@](C)=O)C(=O)O)cc2)cc1,MASSTRLTIIQSSFVSARTRLNYVSKTNHSGFACRSLSKPRNLSLSVYSMGSSSSSPKPDNVQEAEKNEFASLSENEWKKRLTPEQYYITRQKGTERAFTGEYWNSKTPGVYNCVCCDTPLFDSSTKFDSGTGWPSYYQPIGNNVKTKLDLSIIFMPRQEVVCAVCNAHLGHVFDDGPRPTGKRYCLNSAALKLNALEKTRD,seq_ec6ea05ff8973119,l-malate +fold5_WT_idx002015,test,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MSGGSARSLGKGSAPPGPVPEGLIRVYSMRFCPFAQRTLLVLNAKGIRHQVININLKNKPEWFFQKNPSGLVPVLENSQGQLIYESAITCEYLDEAYPGKKLLPDDPYEKACQKMVFELSSKVPPLLIRFIRRENEADCSGLKEELRKEFSKLEEVLTKKKTTYFGGSSLSMIDYLIWPWFERLEALELNECIDHTPKLKLWMAAMMKDPAVSALHIEPRDLRAFNDLYLQNSPEACDYGL,seq_0cba3cfcee528e2e,l-malate +fold5_MD_idx002100,test,C[C@](O)(C(=O)[O-])[C@H](CC(=O)[O-])C(=O)[O-],MSLHSPGQAFRAALAKENPLQIVGAINANHALLAQRAGYQAIYLSGGGVAAGSLGLPDLGISTLDDVLTDIRRITDVCPLPLLVDADIGFGSSAFNVARTVKSIAKAGAAALHIEDQVGAARCGHRPNKAIVSKEEMVDRIRAAVDARTDPNFVIMARTDALAVEGLEAALDRAQAYVDAGADMLFPEAITELSMYRRFADVAQVPILANITEFGATPLFTTDELRSAHVAMALYPLSAFRAMNRAAEKVYTVLRQEGTQKNVIDIMQTRNELYESINYYQFEEKLDALYRNKKS,seq_34eba577bb37a3d6,isocitrate +fold5_WT_idx002182,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSESTPEVSSSYPPPAHFAEHANARAELYREAEEDRLAFWAKQANRLSWTTPFTEVLDWSGAPFAKWFVGGELNVAYNCVDRHVEAGHGDRVAIHWEGEPVGDRRTLTYSDLLAEVSKAANALTDLGLVAGDRVAIYLPLIPEAVIAMLACARLGIMHSVVFGGFTAAALQARIVDAQAKLLITADGQFRRGKPSPLKAAADEALAAIPDCSVEHVLVVRRTGIEMAWSEGRDLWWHHVVGSASPAHTPEPFDSEHPLFLLYTSGTTGKPKGIMHTSGGYLTQCCYTMRTIFDVKPDSDVFWCTADIGWVTGHTYGVYGPLCNGVTEVLYEGTPDTPDRHRHFQIIEKYGVTIYYTAPTLIRMFMKWGREIPDSHDLSSLRLLGSVGEPINPEAWRWYRDVIGGGRTPLVDTWWQTETGSAMISPLPGIAAAKPGSAMTPLPGISAKIVDDHGDPLPPHTEGAQHVTGYLVLDQPWPSMLRGIWGDPARYWHSYWSKFSDKGYYFAGDGARIDPDGAIWVLGRIDDVMNVSGHRISTAEVESALVAHSGVAEAAVVGVTDETTTQAICAFVVLRANYAPHDRTAEELRTEVARVISPIARPRDVHVVPELPKTRSGKIMRRLLRDVAENRELGDTSTLLDPTVFDAIRAAK,seq_40e04da852a33d90,2-oxoglutarate +fold5_WT_idx002242,test,O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO,MSQPIFNDKQFQEALSRQWQRYGLNSAAEMTPRQWWLAVSEALAEMLRAQPFAKPVANQRHVNYISMEFLIGRLTGNNLLNLGWYQDVQDSLKAYDINLTDLLEEEIDPALGNGGLGRLAACFLDSMATVGQSATGYGLNYQYGLFRQSFVDGKQVEAPDDWHRSNYPWFRHNEALDVQVGIGGKVTKDGRWEPEFTITGQAWDLPVVGYRNGVAQPLRLWQATHAHPFDLTKFNDGDFLRAEQQGINAEKLTKVLYPNDNHTAGKKLRLMQQYFQCACSVADILRRHHLAGRKLHELADYEVIQLNDTHPTIAIPELLRVLIDEHQMSWDDAWAITSKTFAYTNHTLMPEALERWDVKLVKGLLPRHMQIINEINTRFKTLVEKTWPGDEKVWAKLAVVHDKQVHMANLCVVGGFAVNGVAALHSDLVVKDLFPEYHQLWPNKFHNVTNGITPRRWIKQCNPALAALLDKSLQKEWANDLDQLINLEKFADDAKFRQQYREIKQANKVRLAEFVKVRTGIEINPQAIFDIQIKRLHEYKRQHLNLLHILALYKEIRENPQADRVPRVFLFGAKAAPGYYLAKNIIFAINKVADVINNDPLVGDKLKVVFLPDYCVSAAEKLIPAADISEQISTAGKEASGTGNMKLALNGALTVGTLDGANVEIAEKVGEENIFIFGHTVEQVKAILAKGYDPVKWRKKDKVLDAVLKELESGKYSDGDKHAFDQMLHSIGKQGGDPYLVMADFAAYVEAQKQVDVLYRDQEAWTRAAILNTARCGMFSSDRSIRDYQARIWQAKR,seq_497fd48c2454fffd,isocitrate +fold5_WT_idx002343,test,C[S+](CCCN)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MEPGPDGPAASGPAAIREGWFRETCSLWPGQALSLQVEQLLHHRRSRYQDILVFRSKTYGNVLVLDGVIQCTERDEFSYQEMIANLPLCSHPNPRKVLIIGGGDGGVLREVVKHPSVESVVQCEIDEDVIQVSKKFLPGMAIGYSSSKLTLHVGDGFEFMKQNQDAFDVIITDSSDPMGPAESLFKESYYQLMKTALKEDGVLCCQGECQWLHLDLIKEMRQFCQSLFPVVAYAYCTIPTYPSGQIGFMLCSKNPSTNFQEPVQPLTQQQVAQMQLKYYNSDVHRAAFVLPEFARKALNDVS,seq_54d8d1dcdd92c11c,testosterone +fold5_WT_idx002516,test,CC(=O)C(=O)[O-],MHVATSVIEDQPLRATPAEGETLYEFSQSPLLERQSRQESNARSYPRRIPLALKKARGLLVEDVEGRTFIDCLAGAGTLALGHNHPVVIEAIRQVLADELPLHTLDLTTPVKDQFVQDLFGLLPPALAAEAKIQFCGPTGTDAVEAALKLVRTATGRSTILSFQGGYHGMSQGALGLMGNLGPKKPLGAVLSTGVQFLPYPYDYRCPFGLGGEAGVKANLHYLENLLNDPEGGVQLPAAVIVEVVQGEGGVVPADLDWLRGLRRITEQAGVALIVDEIQSGFARTGRMFAFEHAGIVPDVVVLSKAIGGSLPLAVVVYREWLDKWQPGAHAGTFRGNQMAMAAGSAVMRYLKEHDLAAHAAAMGERLAEHLRILQRDYPQLGDIRGRGLMLGVEIVDPQGEADALGHPPTDGALASRVQRECLRRGLILELGGRHGSVVRFLPPLIIGAEQIDEVARRFARALGAALAG,seq_db5c443c7ce4bbec,glycolate +fold5_WT_idx002551,test,N[C@H](COP(=O)(O)O)Cc1cnc[nH]1,MNPLDLIAKRAYPYETEKRDKTYLALNENPFPFPEDLVDEVFRRLNSDALRIYYDSPDEELIEKILSYLDTDFLSKNNVSVGNGADEIIYVMMLMFDRSVFFPPTYSCYRIFAKAVGAKFLEVPLTKDLRIPEVNVGEGDVVFIPNPNNPTGHVFEREEIERILKTGAFVALDEAYYEFHGESYVDFLKKYENLAVIRTFSKAFSLAAQRVGYVVASEKFIDAYNRVRLPFNVSYVSQMFAKVALDHREIFEERTKFIVEERERMKSALREMGYRITDSRGNFVFVFMEKEEKERLLEHLRTKNVAVRSFREGVRITIGKREENDMILRELEVFK,seq_246b52bd51f9eb35,2-deoxy-d-glucose +fold5_WT_idx002575,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MQSQDSCYGVAFRSIITNDEALFKKTIHFYHTLGFATVKDFNKFKHGENSLLSSGTSQDSLREVWLESFKLSEVDASGFRIPQQEATNKAQSQGALLKIRLVMSAPIDETFDTNETATITYFSTDLNKIVEKFPKQAEKLSDTLVFLKDPMGNNITFSGLANATDSAPTSKDAFLEATSEDEIISRASSDASDLLRQTLGSSQKKKKIAVMTSGGDSPGMNAAVRAVVRTGIHFGCDVFAVYEGYEGLLRGGKYLKKMAWEDVRGWLSEGGTLIGTARSMEFRKREGRRQAAGNLISQGIDALVVCGGDGSLTGADLFRHEWPSLVDELVAEGRFTKEEVAPYKNLSIVGLVGSIDNDMSGTDSTIGAYSALERICEMVDYIDATAKSHSRAFVVEVMGRHCGWLALMAGIATGADYIFIPERAVPHGKWQDELKEVCQRHRSKGRRNNTIIVAEGALDDQLNPVTANDVKDALIELGLDTKVTILGHVQRGGTAVAHDRWLATLQGVDAVKAVLEFTPETPSPLIGILENKIIRMPLVESVKLTKSVATAIENKDFDKAISLRDTEFIELYENFLSTTVKDDGSELLPVSDRLNIGIVHVGAPSAALNAATRAATLYCLSHGHKPYAIMNGFSGLIQTGEVKELSWIDVENWHNLGGSEIGTNRSVASEDLGTIAYYFQKNKLDGLIILGGFEGFRSLKQLRDGRTQHPIFNIPMCLIPATVSNNVPGTEYSLGVDTCLNALVNYTDDIKQSASATRRRVFVCEVQGGHSGYIASFTGLITGAVSVYTPEKKIDLASIREDITLLKENFRHDKGENRNGKLLVRNEQASSVYSTQLLADIISEASKGKFGVRTAIPGHVQQGGVPSSKDRVTASRFAVKCIKFIEQWNKKNEASPNTDAKVLRFKFDTHGEKVPTVEHEDDSAAVICVNGSHVSFKPIANLWENETNVELRKGFEVHWAEYNKIGDILSGRLKLRAEVAALAAENK,seq_9aaa9713c0af729d,d-galactose +fold5_WT_idx002601,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKIVIAPDSYKESLSASEVAQAIEKGFREIFPDAQYVSVPVADGGEGTVEAMIAATQGAERHAWVTGPLGEKVNASWGISGDGKTAFIEMAAASGLELVPAEKRDPLVTTSRGTGELILQALESGATNIIIGIGGSATNDGGAGMVQALGAKLCDANGNEIGFGGGSLNTLNDIDISGLDPRLKDCVIRVACDVTNPLVGDNGASRIFGPQKGASEAMIVELDNNLSHYAEVIKKALHVDVKDVPGAGAAGGMGAALMAFLGAELKSGIEIVTTALNLEEHIHDCTLVITGEGRIDSQSIHGKVPIGVANVAKKYHKPVIGIAGSLTDDVGVVHQHGIDAVFSVLTSIGTLDEAFRGAYDNICRASRNIAATLAIGMRNAG,seq_a8bf8dfde75f6eb6,d-galactose +fold5_WT_idx002636,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKFAVSSKGDQVSDTLKSKIQAYLLDFDMELDENEPEIVISVGGDGTLLYAFHRYSDRLDKTAFVGVHTGHLGFYADWVPHEIEKLVLAIAKTPYHTVEYPLLEVIVTYHENEREERYLALNECTIKSIEGSLVADVEIKGQLFETFRGDGLCLSTPSGSTAYNKALGGAIIHPSIRAIQLAEMASINNRVFRTVGSPLLLPSHHDCMIKPRNEVDFQVTIDHLTLLHKDVKSIRCQVASEKVRFARFRPFPFWKRVQDSFIGKGE,seq_34a701dcd37c57b7,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold5_WT_idx002638,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MNNHFKCIGIVGHPRHPTALTTHEMLYRWLCTKGYEVIVEQQIAHELQLKNVKTGTLAEIGQLADLAVVVGGDGNMLGAARTLARYDIKVIGINRGNLGFLTDLDPDNAQQQLADVLEGHYISEKRFLLEAQVCQQDCQKRISTAINEVVLHPGKVAHMIEFEVYIDEIFAFSQRSDGLIISTPTGSTAYSLSAGGPILTPSLDAITLVPMFPHTLSARPLVINSSSTIRLRFSHRRNDLEISCDSQIALPIQEGEDVLIRRCDYHLNLIHPKDYSYFNTLSTKLGWSKKLF,seq_3939a1dd105a0c8a,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold5_WT_idx002711,test,Cc1[nH]c(=N)[nH]c(=N)c1OCCCOc1cc(Cl)c(Cl)cc1Cl,MQSTANYLWHTDDLLGQGATASVYKARNKKSGELVAVKVFNTTSYLRPREVQVREFEVLRKLNHQNIVKLFAVEETGGSRQKVLVMEYCSSGSLLSVLESPENAFGLPEDEFLVVLRCVVAGMNHLRENGIVHRDIKPGNIMRLVGEEGQSIYKLTDFGAARELDDDEKFVSVYGTEEYLHPDMYERAVLRKPQQKAFGVTVDLWSIGVTLYHAATGSLPFIPFGGPRRNKEIMYRITTEKPAGAIAGAQRRENGPLEWSYTLPITCQLSLGLQSQLVPILANILEVEQAKCWGFDQFFAETSDILQRVVVHVFSLSQAVLHHIYIHAHNTIAIFQEAVHKQTSVAPRHQEYLFEGHLCVLEPSVSAQHIAHTTASSPLTLFSTAIPKGLAFRDPALDVPKFVPKVDLQADYNTAKGVLGAGYQALRLARALLDGQELMFRGLHWVMEVLQATCRRTLEVARTSLLYLSSSLGTERFSSVAGTPEIQELKAAAELRSRLRTLAEVLSRCSQNITETQESLSSLNRELVKSRDQVHEDRSIQQIQCCLDKMNFIYKQFKKSRMRPGLGYNEEQIHKLDKVNFSHLAKRLLQVFQEECVQKYQASLVTHGKRMRVVHETRNHLRLVGCSVAACNTEAQGVQESLSKLLEELSHQLLQDRAKGAQASPPPIAPYPSPTRKDLLLHMQELCEGMKLLASDLLDNNRIIERLNRVPAPPDV,seq_325d44db452319f1,syringaldazine +fold5_WT_idx002796,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MLIAIEGVDGAGKRTLVEKLSGAFRAAGRSVATLAFPRYGQSVAADIAAEALHGEHGDLASSVYAMATLFALDRAGAVHTIQGLCRGYDVVILDRYVASNAAYSAARLHENAAGKAAAWVQRIEFARLGLPKPDWQVLLAVSAELAGERSRGRAQRDPGRARDNYERDAELQQRTGAVYAELAAQGWGGRWLVVGADVDPGRLAATLAPPDVPS,seq_fbd42ef49aea6e8f,syringaldazine +fold5_WT_idx002800,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MRGLLVGRMQPFHRGHLQVIKSILEEVDELIICIGSAQLSHSIRDPFTAGERVMMLTKALSENGIPASRYYIIPVQDIECNALWVGHIKMLTPPFDRVYSGNPLVQRLFSEDGYEVTAPPLFYRDRYSGTEVRRRMLDDGDWRSLLPESVVEVIDEINGVERIKHLAKKEVSELGGIS,seq_bab0dcb267f46953,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold5_WT_idx002882,test,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS,MIYGIGLDITELKRIASMAGRQKRFAERILTRSELDQYYELSEKRKNEFLAGRFAAKEAFSKAFGTGIGRQLSFQDIEIRKDQNGKPYIICTKLSQAAVHVSITHTKEYAAAQVVIERLSS,seq_56d24547678c0811,syringaldazine +fold5_WT_idx002897,test,O=S([O-])(O)=S,MSQSISSSTKAEEVVSVDVSQAKTLLQSGHQYLDVRTQDEFRRGHCEAAKIVNIPYMLNTPQGRVKNQEFLEQVSSLLNPADDILVGCQSGARSLKATTELVAAGYKKVRNVGGGYLAWVDHSFPINTEEEEPSAN,seq_f08f00e3bbea4c31,cu2+ +fold5_WT_idx002933,test,CCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1,MKIVPPKPFFFEAGERAVLLLHGFTGNSADVRMLGRFLESKGYTCHAPIYKGHGVPPEELVHTGPDDWWQDVMNGYEFLKNKGYEKIAVAGLSLGGVFSLKLGYTVPIEGIVTMCAPMYIKSEETMYEGVLEYAREYKKREGKSEEQIEQEMEKFKQTPMKTLKALQELIADVRDHLDLIYAPTFVVQARHDEMINPDSANIIYNEIESPVKQIKWYEQSGHVITLDQEKDQLHEDIYAFLESLDW,seq_d22f1b1f1403170f,syringaldazine +fold5_WT_idx002973,test,O=C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H]1O,MAAPAPRLISVFSSPQELGASLAQLVVQQAACCLADAGARFTLGLSGGSLVSMLARELPAAAAPAGPASLARWTLGFCDERLVPFEHAESTYGLYRTHLLSKLPIFDSQVITINPALPVEEAAEDYAKKLRQAFQGDSIPVFDLLILGVGPDGHTCSLFPDHPLLQEREKIVAPISDSPKPPPQRVTLTLPVLNAARTVIYVATGEGKAAILKRILEDKEENPLPAALVQPSAGKLCWFLDEAAARLLTVPFEKHSTL,seq_b16caab46614c259,dopamine +fold5_WT_idx003058,test,O=C([O-])COP(=O)([O-])[O-],MNKFEDIRGVAFDLDGTLVDSAPGLAAAVDMALYALELPVAGEERVITWIGNGADVLMERALTWARQERATQRKTMGKPPVDDDIPAEEQVRILRKLFDRYYGEVAEEGTFLFPHVADTLGALQAKGLPLGLVTNKPTPFVAPLLEALDIAKYFSVVIGGDDVQNKKPHPDPLLLVAERMGIAPQQMLFVGDSRNDIQAAKAAGCPSVGLTYGYNYGEAIDLSQPDVIYQSINDLLPALGLPHSENQESKND,seq_84715e84f08eae18,h2o2 +fold5_WT_idx003087,test,N[C@@H](CO)C(=O)O,MPNITWCDLPEDVSLWPGLPLSLSGDEVMPLDYHAGRSGWLLYGRGLDKQRLTQYQSKLGAAMVIVAAWCVEDYQVIRLAGSLTARATRLAHEAQLDVAPLGKIPHLRTPGLLVMDMDSTAIQIECIDEIAKLAGTGEMVAEVTERAMRGELDFTASLRSRVATLKGADANILQQVRENLPLMPGLTQLVLKLETLGWKVAIASGGFTFFAEYLRDKLRLTAVVANELEIMDGKFTGNVIGDIVDAQYKAKTLTRLAQEYEIPLAQTVAIGDGANDLPMIKAAGLGIAYHAKPKVNEKAEVTIRHADLMGVFCILSGSLNQK,seq_04a1c772d1f67ebf,h2o2 +fold5_WT_idx003131,test,CCCCCCCCCCCCCCCCOCC(O)COP(=O)([O-])OCC[N+](C)(C)C,MKGKLLKGVLSLGVGLGALYSGTSAQAEASTNQNDTLKVMTHNVYMLSTNLYPNWGQTERADLIGAADYIKNQDVVILNEVFDNSASDRLLGNLKKEYPNQTAVLGRSSGSEWDKTLGNYSSSTPEDGGVAIVSKWPIAEKIQYVFAKGCGPDNLSNKGFVYTKIKKNDRFVHVIGTHLQAEDSMCGKTSPASVRTNQLKEIQDFIKNKNIPNNEYVLIGGDMNVNKINAENNNDSEYASMFKTLNASVPSYTGHTATWDATTNSIAKYNFPDSPAEYLDYIIASKDHANPSYIENKVLQPKSPQWTVTSWFQKYTYNDYSDDYPVEATISMK,seq_b5f843534a0cceeb,h2o2 +fold5_WT_idx003132,test,CCCCCCCCCCCCCCCCOCC(O)COP(=O)([O-])OCC[N+](C)(C)C,MKGKLLKGVLSFGIGLGVLYGGSSVQADTSTDQNNTLKVMTHNVYMLSTNLYPNWGQSQRADLIGAADYIKNQDVVILNEVFDNSASDRLLGNLKKEYPNQTAVLGRSNGNEWDKTLGSYSSSTPEDGGVAIVSKWPIVEKIQYVFAKGCGPDNLSNKGFVYTKIKKNDRFVHVIGTHLQAEDSMCGKTSPASVRTNQLKEIQDFIKNKNIPNDEYVLFGGDMNVNKINAENNSDSEYASMFKTLHASIPSYTGHTATWDATTNSIAKYNFPDSPAEYLDYIIASKDHANPSFIENKVLQPKSPQWTVTSWLKKYTYDDYSDHYPVAATISMK,seq_67ce365a551b1cbe,h2o2 +fold5_WT_idx003133,test,CCCCCCCCCCCCCCCCOCC(O)COP(=O)([O-])OCC[N+](C)(C)C,MKGKLLKGVLSLGVGLGALYSGTSAQAEASTNQNDTLKVMTHNVYMLSTNLYPNWGQTERADLFGAADYIKNQDVVILNEVFDNSASDRLLGNLKKEYPNQTAVLGRSSGSEWDKTLGNYSSSTPEDGGVAIVSKWPIAEKIQYVFAKGCGPDNLSNKGFVYTKIKKNDRFVHVIGTHLQAEDSMCGKTSPASVRTNQLKEIQDFIKNKNIPNNEYVLIGGDMNVNKINAENNNDSEYASMFKTLNASVPSYTGHTATWDATTNSIAKYNFPDSLAEYLDYIIASKDHANPSYIENKVLQPKSPQWTVTSWFKNIRIMITLIIIQVEATISMK,seq_b90b25e682fc31d2,h2o2 +fold5_WT_idx003347,test,N[C@@H](CCSC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O)C(=O)O,MNTGEMKINWVSRYMPLLNKIAEEYSREKPLSGFTVGMSIHLEAKTAYLAITLSKLGAKVVITGSNPLSTQDDVAEALRSKGITVYARRTHDESIYRENLMKVLDERPDFIIDDGGDLTVISHTEREEVLENLKGVSEETTTGVRRLKALEETGKLRVPVIAVNDSKMKYLFDNRYGTGQSTWDAIMRNTNLLVAGKNVVVAGYGWCGRGIALRAAGLGARVIVTEVDPVKAVEAIMDGFTVMPMKEAVKIADFVITASGNTDVLSKEDILSLKDGAVLANAGHFNVEIPVRVLEEIAVEKFEARPNVTGYTLENGKTVFLLAEGRLVNLAAGDGHPVEIMDLSFALQIFAVLYLLENHRKMSPKVYMLPDEIDERVARMKLDSLGVKIDELTEKQRRYLRSWQ,seq_0b5f215cad8e74a1,l-tryptophan +fold5_WT_idx003491,test,Cc1onc(-c2ccccc2)c1C(O)=N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O,MKVKYALLSAGALQLLVVGCGSSHHETHYGYATLSYADYWAGELGQSRDVLLAGNAEADRAGDLDAGMFDAVSRATHGHGAFRQQFQYAVEVLGEKVLSKQETEDSRGRKKWEYETDPSVTKMVRASASFQDLGEDGEIKFEAVEGAVALADRASSFMVDSEEYKITNVKVHGMKFVPVAVPHELKGIAKEKFHFVEDSRVTENTNGLKTMLTEDSFSARKVSSMESPHDLVVDTVGTGYHSRFGSDAEASVMLKRADGSELSHREFIDYVMNFNTVRYDYYGDDASYTNLMASYGTKHSADSWWKTGRVPRISCGINYGFDRFKGSGPGYYRLTLIANGYRDVVADVRFLPKYEGNIDIGLKGKVLTIGGADAETLMDAAVDVFADGQPKLVSDQAVSLGQNVLSADFTPGTEYTVEVRFKEFGSVRAKVVAQ,seq_6e0273c73310973e,fad +fold5_WT_idx003840,test,N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(O)n1,MILSDKDIIDYVTSKRIIIKPFNKDFVGPCSYDVTLGDEFIIYDDEVYDLSKELNYKRIKIKNSILVCPLNYNLTEEKINYFKEKYNVDYVVEGGVLGTTNEYIELPNDISAQYQGRSSLGRVFLTSHQTAGWIDAGFKGKITLEIVAFDKPVILYKNQRIGQLIFSKLLSPADVGYSERKTSKYAYQKSVMPSLIHLDNHKKD,seq_3e1b7ba21bf5ca6f,nadph +fold5_WT_idx003853,test,[Mg+2],MALAIRSSLRAAAMGRKAFRQAVPVRVAPAQRVRSVTTASAEITAYSVEEKGPKDSLEYRMFFKQGAKEVSCWHEIPLYAGDGHLHYICEIPKETSAKMEVATDEPRTPIKQDVKKGKLRFYPYNINWNYGMLPQTWEDPGHTDATLGAAGDNDPVDVVEIGAAAAKRGGVYKVKPVGVLAMIDDGELDWKVIAISADDPKAALCNDVEDVEKHFPGEIQKVLEWFRDYKIPDGKPANKFGYDNKCMNKEFTLNVIKETHEAYVKLKSGARANSEELSLI,seq_7b8047d1e7b624b6,2-methylpropanal +fold5_WT_idx004023,test,C[C@@H](C(=O)O)C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MRRCEVNSKPISEYFGIPCENREMAKCLLTSSLSVRTKLLQTGVSLYNTSHGFHEEEVKKILEQFPGGSIDLLKKQNGIGILTLNNPNKMNAFSGVMMLQLLERVIELENWTEGKGLIIHGAKNTFCSGSDLNAVKALSTPESGVALSMFMQNTLTRFMRLPLISVALVQGWAMGGGAELTTACDFRLMTEESVIRFVHKEMGIVPSWGGTSRLVEIIGSRQALKVLSGTLKLDSKEALNIGLTDEVLQPSDETTALEQAQEWLEKFVSGPPQVIRGLKKSVCSARELYIEEALQNERDVLETLWGGPANLEAIAKKGKHTK,seq_e0d98139b646a5aa,hexanal +fold5_WT_idx004042,test,N=c1nc(O)c2c([nH]1)NCC([C@H](O)[C@H](O)CO)=N2,MIFKSLKIFPFYQIYGFRFLKGMIFKKKIHLSKLNKNHDLIHIHSLTLKSIVGKNSWAQRLLQPVVLTLSMGINASLSGNMDDLSYSIDYATVYKEVFKLVENSKFENLLDLSDKISKVVLGDKCKGNWVKVIAETPKGHLLAETGLQIIRRKDGIREIDDQFFIKNLSLYTIIGINPEERVNKQNIIIDLILFKSSINLECKDDFIINTYNIEKLLKEIVKHVEESTFKTIEALALSIARISCISHNIEKIIVKVKKSCALAFAESAGVEIVRSRSCFSSNNYIKSENSIDNEAVYISLGSNLGNRIKFILDAIEKMSIKGIKVLKTSMLYESKPMYFKDQPAFYNAVCKVQTSLHPEQLLFELQLIEKELGRVKVIDKGPRCIDLDIVFYGRKIINSESLIIPHPRVLERSFVLKPLLDISGDLVHPVTGLSIASYFEKIVDHDIKPVLPFLYKNKSIDFSFRSYKAPTYIMAILNLTPDSFFDGGIHSYDSVLIDVEKFINAGATIIDIGGQSTRPGSYIIPLEEEIFRVIPAIKYLQKTYPDILISIDTFRSEVAEQAVKAGASLVNDISGGRYDPKMFNTVARLKVPICIMHMRGNFLNMDNLTDYGTDIIEQITIELEKLLNSAEKSGIPRWNIILDPGLGFSKTLHQNIELLRRFNELKSKNCFNGLPWLLGPSRKRFTGFITGDNMPKDRIWGTVAAVVASISGGCDIIRVHDVYEMYKISKMSDAIWKEIY,seq_1113f6f0ff7300a1,feruloyl-coa +fold5_WT_idx004104,test,O=C=O,MPFHAEPLKPSDEIDMDLGHSVAAQKFKEIREVLEGNRYWARKVTSEEPEFMAEQVKGQAPNFLWIGCADSRVPEVTIMARKPGDVFVQRNVANQFKPEDDSSQALLNYAIMNVGVTHVMVVGHTGCGGCIAAFDQPLPTEENPGGTPLVRYLEPIIRLKHSLPEGSDVNDLIKENVKMAVKNVVNSPTIQGAWEQARKGEFREVFVHGWLYDLSTGNIVDLNVTQGPHPFVDDRVPRA,seq_c24aab0f336ff5f4,nad+ +fold5_WT_idx004169,test,Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)c(=O)nc1O,MKVLVTGGAGFIGSNFVNYMVHKYPNYTFVNVDALTYAGNLENLKPVENAPNYTFVKADITDREKMEKLVADGVDVIVNFAAESHVDRSITEPDTFVKTNIMGTQILLDIARKCNINKYVQISTDEVYGTLGETGYFTEETPLAPNSPYSASKASADLLVRAYHETYGLPVNITRCSNNYGPYHFPEKLIPLMIINALHDKELPVYGDGLNIRDWLYVEDHCAAIDLVIHKGKDGEVYNVGGNNERTNIEIVKRILKELGKSENLIRFVKDRPGHDRRYAIDATKLKTELGWQPKYDFETGIVKTIQWYLDNRDWWERIISGDYQTYYEQQYKQRLEEVQR,seq_06556266b1195919,l-arogenate +fold5_WT_idx004264,test,N[C@@H](CCSC[C@H]1OC(O)[C@H](O)[C@@H]1O)C(=O)O,MPLLDSFTVDHTRMEAPAVRVAKTMNTPHGDAITVFDLRFCVPNKEVMPERGIHTLEHLFAGFMRNHLNGNGVEIIDISPMGCRTGFYMSLIGTPDEQRVADAWKAAMEDVLKVQDQNQIPELNVYQCGTYQMHSLQEAQDIARSILERDVRINSNEELALPKEKLQELHI,seq_2735f6ee2087dab1,myristoyl-coa +fold5_WT_idx004280,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MTLPNPGSVLASLTELTQVNRTHALLRRVKDLSVNEFVCLLDFITAEFQQFLRAIELINNEALENMLEKVLEAITLKIGQILQAEHTAIFLVDYDKCQLWSKVPQDNGQKFLEIRTPITVGIPGHVASTGQYLNISETATHPLFSPELERQMGYKINNILCMPVVSSKDQIVAVVQLANKTGNIPFNRNDEESFRDFAASIGIILETCQSFYVAARNQRGVTALLRATQTLGQSLDLEATLQIVMEQARILMQADRSTLFLYRKEMGELWTKVAAAADTTQLIEIRIPANRGIVGYVASTGDALNISDAYKDPRFDPTTDRKTGYLTRNILCLPVFNSANELIGVTQLINKQQGSFTASDEEFMRAFNIQAGVALENARLFENVLLEKQYQKDILQSLSDAVISTDMAGRIVTINDAALELLGCPLGDANHKSNKLLWEQNLIGRVVWEIVPIENLQMRLEDSLKSGAKHYVPEQSLIVGIYQLQMSESRVLHETQDYSILTVRDRINPDIFLPWNLPQTPQSQFITPEEVQILERSINLTVNPLTNPEGGVRGGLVVLEDISQEKRLKTTMYRYLTPHVAEQVMALGEDALMVGERKEVTVLFSDIRGYTTLTENLGAAEVVSLLNQYFETMVEAVFNYEGTLDKFIGDALMAVFGAPLPLTENHAWQAVQSALDMRQRLKEFNQRRIIQAQPQIKIGIGISSGEVVSGNIGSHKRMDYTVIGDGVNLSSRLETVTKEYGCDIILSEFTYQLCSDRIWVRQLDKIRVKGKHQAVNIYELISDRSTPLDDNTQEFLFHYHNGRTAYLVRDFTQAIACFNSAKHIRPTDQAVNIHLERAYNYQQTPPPPQWDGVWTIFTK,seq_441df2b0d217a41d,l-glutamate +fold5_WT_idx004281,test,C[C@@](CO)(OP(=O)(O)O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=N)nc2O)[C@H](O)[C@@H]1O,MNQLPRVGLGTDVHPIEPGRPCWLVGLLFPSADGCAGHSDGDVAVHALCDAVLSAAGLGDIGEVFGVDDPRWQGVSGADMLRHVVVLITQHGYRVGNAVVQVIGNRPKIGWRRLEAQAVLSRLLNAPVSVSATTTDGLGLTGRGEGLAAIATALVVSLR,seq_184f5979a89ea987,l-phenylalanine +fold5_WT_idx004330,test,CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O,MYKIGIILGTRPEIIKMSPVIRELTTKKFFLIHTNQHYSENMDKIFFEELNLKKPDYNLNIGSGSHGDQTGRMLMEIEKVLLKEKPDFVLVQGDTNTVLAGALAASKLGIKIGHIEAGLRSFDRKMPEETNRVLTDHISEFLFAPTKTAANNILKEGISDEKIHIVGNTIVDATIQNLKIAEKNEKVCKFISKITKNEKYFLLTLHRAENTDNFEILSKLVTSINNISKKYEKNIIFPIHPRTHKKLNEFGLINKLENNHLIKIIEPVGYLEFLGLEKNAELIITDSGGLQEEACILNVPCVTLRENTERPETLDVNSNILAGSDPENILNCVEKMLKSNRHWNNPFGDGNSGKIIVNIVFGEKKP,seq_69262c39b6fb3347,l-valine +fold5_WT_idx004412,test,O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MSGMRVYLGADHAGYELKQRIIEHLKQTGHEPIDCGALRYDADDDYPAFCIAAATRTVADPGSLGIVLGGSGNGEQIAANKVPGARCALAWSVQTAALAREHNNAQLIGIGGRMHTVAEALAIVDAFVTTPWSKAQRHQRRIDILAEYERTHEAPPVPGAPA,seq_8a81ee3a83e544a8,d-alanine +fold5_WT_idx004482,test,C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O,MQPTHTLTRLTVIGKLIIASSFFLSLAVQAQQCGQTAPLINERLSYMKDVAGYKAENHLPIEDRIQEEKVINSAMAQAESLGLNGESIKPLMVAQINAAKAIQYRYRADWLSQPEPGWQPKPLDDVRANIGELSTKILEQIAEELKTCKPAEMGDKAHFINTIRQHNLTSADVEAIFSTFNQVKLK,seq_f66914101e8c5673,l-pipecolate +fold5_WT_idx004616,test,N[C@@H](CS)C(=O)O,MQSWSAPAIPVVPGRGPALRLFDSADRQVRPVTPGPTATMYVCGITPYDATHLGHAATYLTFDLVHRLWLDAGHTVQYVQNVTDVDDPLFERAERDGIDWRTLGDRETQLFREDMAALRVLPPHDYVAATDAIAEVVEMVEKLLASGAAYIVEDAEYPDVYFRADATAQFGYESGYDRDTMLTLFAERGGDPDRPGKSDQLDALLWRAERPGEPSWPSPFGRGRPGWHVECSAIALTRIGTGLDIQGGGSDLIFPHHEYSAAHAESVTGERRFARHYVHTGMIGWDGHKMSKSRGNLVLVSQLRAQGVDPSAIRLGLFSGHYREDRFWSNEVLDEANARLARWRSATALPEAPDATDVIARVRQYLADDLDTPKALAALDGWCTDALSYGGHDTESPRLVATTVDALLGVDL,seq_7bcda4d1d5d0db5e,nadh +fold5_WT_idx004798,test,CCO,MRAIVLERFGIENIKIEDIDDESPGIPVKITMAGLNPVDYSTVNGNIMYGVKPMPHVPGSEAIGIAMADGNYIKRGDRVIIYNRIFDGTCEQCIKGNEHLCLNGGILGVASNGVYREMIKLPEMNLFKIPDSIDDHVAASMGVGALTAYRALKTMNIEAGKTILVYGAGNTGIFTAQLARIFGLETYVVSRKKDLERYNINVLDSVPEDFKADYIINPLGGSIFEESLRHIKTGGKIVTFGILTGREAKIDIGSLYANEIKIYGSTGGTRKDLLELIKIISMNRIYLPVEKTFSLWDLKEAMNYFKNRSTGRILLKA,seq_277a7b4efccb3877,2-heptyl-4-hydroxyquinoline-n-oxide +fold5_WT_idx004837,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MIKMSVLHRFYLFFLFTKFFHCYKISYVLKNAKLAPNHAIKNINSLNLLSENKKENYYYCGENKVALVTGAGRGIGREIAKMLAKSVSHVICISRTQKSCDSVVDEIKSFGYESSGYAGDVSKKEEISEVINKILTEHKNVDILVNNAGITRDNLFLRMKNDEWEDVLRTNLNSLFYITQPISKRMINNRYGRIINISSIVGLTGNVGQANYSSSKAGVIGFTKSLAKELASRNITVNAIAPGFISSDMTDKISEQIKKNIISNIPAGRMGTPEEVANLACFLSSDKSGYINGRVFVIDGGLSP,seq_6fc5c8d3c23b255b,dump +fold5_WT_idx005588,test,O=C(O)C(=O)Cc1ccccc1,MTKIAMYNVSPIEVPYIEDWAKKNDVEIKTTDQALTSATVDLAEGCSSVSLKPLGPVDEEVVYQKLSEYGVKCIGLRIVGFNTINFDWTKKYNLLVTNVPVYSPRAIAEMTVTQAMYLLRKIGEFRYRMDHDHDFTWPSNLISNEIYNLTVGLIGVGHIGSAVAEIFSAMGAKVIAYDVAYNPEFEPFLTYTDFDTVLKEADIVSLHTPLFPSTENMIGEKQLKEMKKSAYLINCARGELVDTGALIKALQDGEIAGAGLDTLAGESSYFGHTGLTDSEIPEDYKTLAKMPNVVITPHSAFYTETSIRNMVQICLTDQLTIAKGGRPRSIVNL,seq_aeaf945ddc696d53,atp +fold5_WT_idx005650,test,O=C(O)CC(=O)C(=O)O,MARIPYKVAVIGTGRVGATFAYTMAVVPGIARMTLVDVVPGLAKGVMEDIKHAAAVFRRSITVEAFEDVSKVENADAIVITAGKPRKADMSRRDLANVNAQIIRDIGDKLRDRNPGALYVVVTNPVDVMTMVLDDVIGSKGTVIGTGTSLDTFRFRAAVSELLNVPIVAVDGYVVGEHGEEAFVAWSTVTIKGIHIDQYIKERNINISREQIEKYVKDVAASIIASQGATIWGPAATFQEIVVSHLANESKIIPISLPQNIEGVGRVAVSVPTIISGRLKPLVQLLNEEEQERLKRAAKAIRNVYESILT,seq_b0b7545af6706c03,atp +fold5_WT_idx005773,test,O=C(O)[C@H](O)[C@@H](O)CO,MSRNIGVIGLGAMGFGVAQSLLRAGFNVHACDLRPEVLQRFADAGGVPCASPAELGSRCDVVLTLVVNAQQTEAVLFGANGAAAAMQPGKLVIASATVPPGFAEALGRRLAEQGLLMLDAPVSGGAARAASGEMTMMTSGPAEAYSLAEDVLAAIAGKVYRLGAAHGAGSKVKIINQLLAGVHIAAAAEAMALGLREGVDPDALYDVITHSAGNSWMFENRVPHILKGDYTPLSAVDIFVKDLGMVLDTARHSKFPLPLSAAAHQMFMMASTAGHGGEDDSAVIKIFPGIELPGKAE,seq_0d83cf3ddd51d665,(r)-pantothenate +fold5_WT_idx005905,test,OCC1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O,MKVLLIEKPGVASVVEKEIPVPGEDQTLVKVLACGICGTDYKIFSGGTNANYPVVPGHEIVGVVERSGVFEKGQMVVIDPNRSCGKCDYCRKGMSQFCENLQATGVTEPGGFAEYVLVENSQVYPVRNVPAERAVFAEPLSCVLEGVKMVKHGFYDRILVVGAGSIGVIFGLIFKKIFPGAEIVLAEKDEKRAEYVVQTFGLKVDEPKGEYDLTVECSGTVEGFKTCFEHTGKGGMLLQFSVISKDKMVEISPFEIYRKEMKILGSYLNPFTMKEAVKIIESGEFPFEKLVTDRLDLEGVKEYLSSHKKALMKGIFS,seq_4dc2c0135fe4b4d1,mg2+ +fold5_MD_idx006083,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MEKFVLSLDEGTTSARAIIFDRESNIHGIGQYEFPQHYPRPGWVEHNPEEIWDAQLRAIKDAIQSARIEPNQIAAIGVTNQRETTLVWDKDGKPLYNAIVWQCRRTAEMVEEIKREYGTMIKEKTGLVPDAYFSASKLKWLLDNVPGLREKAEKGEVMFGTVDTFLIYRLTGEHVTDYSNASRTMLFNIKKLDWDDELLELFDIPESVLPEVRESSEVYGYTKKELLGAEIPVSGDAGDQQAALFGQAAFEAGMVKATYGTGSFILVNTDEMVLYSDNLLTTIAWGLNGRVSYALEGSIFVTGAAVQWLRDGIKIIKHASETEELATKLESNEGVYFVPAFVGLGAPYWDQFARGIIIGITRGTGREHLARATLEAIAYLTRDVVDEMEKLVQIKELRVDGGATANDFLMQFQADILNRKVIRPVVKETTALGAAYLAGLAVDYWADTREIAELWKAERIFEPKMDEKTRERLYKGWKEAVKRAMGWAKVVDSAKSN,seq_44ca176bd12851c9,atp +fold5_WT_idx006092,test,O=C(O)CO,MEITNVMEYEEIARQKLPKMVYDYYASGAEDQWTLKENRNAFSRILFRPRILIDVSKIDMTTSVLGFKISMPIMIAPTAMQKMAHPEGEYATARAASAAGTIMTLSSWATSSVEEVASTGPGIRFFQLYVYRDRNVVAQLVRRAERAGFKAIALTVDTPRLGRREADIKNRFTLPPFLTLKNFEGLDLGKMDKSDDSGLSSYVAGQIDRTLSWKDIKWLQTITSLPILVKGVLTAEDTRLAIQNGAAGIIVSNHGARQLDYVPATIMALEEVVKAAQGRVPVFLDGGVRRGTDVFKALALGASGIFIGRPVVFSLAAEGEAGIRKVLQMLRDEFELTMALSGCRSLREITRDHIVTDWDLPRPVASARL,seq_4f1502e54b0fd17e,atp +fold5_WT_idx006350,test,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MDKLFSMIEVEVNSQCNRTCWYCPNSVSKRKETGEMDPALYKTLMEQLSSLDFAGRISFHFYGEPLLCKNLDLFVGMTTEYIPRARPIIYTNGDFLTEKRLQTLTELGIQKFIVTQHAGAKHKFRGVYDQLAGADKEKVVYLDHSDLVLSNRGGILDNIPQASKANMSCMVPSNLAVVTVLGNVLPCFEDFNQKMVMGNIGEQHISDIWHNDKFTSFRKMLKEGHRGKSDLCKNCNNVSVQTEEQYDYVL,seq_daa861abb6b9073b,3-deoxy-d-manno-octulosonate +fold5_MD_idx006396,test,Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(O)O)O2)c(=O)nc1O,MAARRGALIVLEGVDRAGKSTQSRKLVEALCAAGHRAELLRFPERSTEIGKLLSSYLQKKSDVEDHSVHLLFSANRWEQVPLIKEKLSQGVTLVVDRYAFSGVAYTGAKENFSLDWCKQPDVGLPKPDLVLFLQLQLADAAKRGAFGHERYENGAFQERALRCFHQLMKDTTLNWKMVDASKSIEAVHEDIRVLSEDAIRTATEKPLGELWK,seq_0b241437ddbc6020,phosphate +fold5_WT_idx006495,test,CC(=O)N1c2ccc(O)cc2Oc2cc(O)ccc21,MGVPFFSSLRCMVDLGPCWAGGLTAEMKLLLALAGLLAILATPQPSEGAAPAVLGEVDTSLVLSSMEEAKQLVDKAYKERRESIKQRLRSGSASPMELLSYFKQPVAATRTAVRAADYLHVALDLLERKLRSLWRRPFNVTDVLTPAQLNVLSKSSGCAYQDVGVTCPEQDKYRTITGMCNNRRSPTLGASNRAFVRWLPAEYEDGFSLPYGWTPGVKRNGFPVALARAVSNEIVRFPTDQLTPDQERSLMFMQWGQLLDHDLDFTPEPAARASFVTGVNCETSCVQQPPCFPLKIPPNDPRIKNQADCIPFFRSCPACPGSNITIRNQINALTSFVDASMVYGSEEPLARNLRNMSNQLGLLAVNQRFQDNGRALLPFDNLHDDPCLLTNRSARIPCFLAGDTRSSEMPELTSMHTLLLREHNRLATELKSLNPRWDGERLYQEARKIVGAMVQIITYRDYLPLVLGPTAMRKYLPTYRSYNDSVDPRIANVFTNAFRYGHTLIQPFMFRLDNRYQPMEPNPRVPLSRVFFASWRVVLEGGIDPILRGLMATPAKLNRQNQIAVDEIRERLFEQVMRIGLDLPALNMQRSRDHGLPGYNAWRRFCGLPQPETVGQLGTVLRNLKLARKLMEQYGTPNNIDIWMGGVSEPLKRKGRVGPLLACIIGTQFRKLRDGDRFWWENEGVFSMQQRQALAQISLPRIICDNTGITTVSKNNIFMSNSYPRDFVNCSTLPALNLASWREAS,seq_48da005dbddcb2bf,p-nitrophenyl propionate +fold5_WT_idx006497,test,N[C@@H](Cc1ccc(O)cc1)C(=O)O,MTAPADTVHPAGQPDYVAQVATVPFRLGRPEELPGTLDELRAAVSARAGEAVRGLNRPGARTDLAALLAATERTRAALAPVGAGPVGDDPSESEANRDNDLAFGIVRTRGPVAELLVDAALAALAGILEVAVDRGSDLEDAAWQRFIGGFDALLGWLADPHSAPRPATVPGAGPAGPPVHQDALRRWVRGHHVFMVLAQGCALATACLRDSAARGDLPGAEASAAAAEALMRGCQGALLYAGDANREQYNEQIRPTLMPPVAPPKMSGLHWRDHEVLIKELAGSRDAWEWLSAQGSERPATFRAALAETYDSHIGVCGHFVGDQSPSLLAAQGSTRSAVGVIGQFRKIRLSALPEQPATQQGEPS,seq_e3da25aee1dd6abd,p-nitrophenyl butyrate +fold5_WT_idx006626,test,Oc1ccc(O)cc1,MADVVTEFGALTDYRKGGVEIIDDDPRNYVFSNVFEVAANAAPYERVAVGKNFEYVIESARAEGTSGWFSCAHDEFVLAMDGQIEVHLLKLDNSDAYVDPDSEGAVAIGEALPEGRKMGRIVLRRGHMALLPVGAAYRFYAEQPAAMLFQSIEGAVTVQKWGEICQTEAA,seq_2158e793dfa1a705,malonyl-coa +fold5_WT_idx006628,test,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1,MFFRVFLHFIRSHSATAVDFLPVMVHRLPVFKRYMGNTPQKKAVFGQCRGLPCVAPLLTTVEEAPRGISARVWGHFPKWLNGSLLRIGPGKFEFGKDKYNHWFDGMALLHQFRMAKGTVTYRSKFLQSDTYKANSAKNRIVISEFGTLALPDPCKNVFERFMSRFELPGKAAAMTDNTNVNYVRYKGDYYLCTETNFMNKVDIETLEKTEKVDWSKFIAVNGATAHPHYDLDGTAYNMGNSFGPYGFSYKVIRVPPEKVDLGETIHGVQVICSIASTEKGKPSYYHSFGMTRNYIIFIEQPLKMNLWKIATSKIRGKAFSDGISWEPQCNTRFHVVEKRTGQLLPGRYYSKPFVTFHQINAFEDQGCVIIDLCCQDNGRTLEVYQLQNLRKAGEGLDQVHNSAAKSFPRRFVLPLNVSLNAPEGDNLSPLSYTSASAVKQADGTIWCSHENLHQEDLEKEGGIEFPQIYYDRFSGKKYHFFYGCGFRHLVGDSLIKVDVVNKTLKVWREDGFYPSEPVFVPAPGTNEEDGGVILSVVITPNQNESNFILVLDAKNFEELGRAEVPVQMPYGFHGTFIPI,seq_3df5c10851ee604f,"2,5-dihydroxybenzoyl-coa" +fold5_WT_idx006793,test,O=C(O)c1ccc(O)cc1,MAVQAPSKTYGFQKAPIQLTFVVVGAGLGGVAASICLRLAGHRVILLEAATELGEVGAGIQIPPPSTKILKAIGVLDAVDKVSIHPHDILVKKYKGELLSTQNLVPYVSEKYDGMYLHIHRADYHKVLVDRAEELGVEIHTNSRVVDIDFEKATVTTATGKQYSGDVIVGYDGVRSQTRALLTGDSSGAYDTGDLAYRALIKVEDMKKVPGLEKFYANPNINFWWGPTMHIVMYFLHEGEICNVVALCPDTLPKGVLKQDASQEELLDLVKGWDQDLTTVFKLITSVSKWRLQDSRELKTWVNSKTGNFIILGDASHSTLPYLASGASQAVEDGAVLAGLFSKIESRDQIPQLLQMTENLRKWRSSQVVRGSHQCQDIYHLPDGELQEIRDSYLYDKQPELGCPNRFADPVFQDFLWGYNAFDEVERAWKEFKAGGNPTYTYPNLYKPKSSGEKDVSGGGAAATLAAGNTPAAPLSASG,seq_6cafe26db26bf469,co2+ +fold5_WT_idx006890,test,CC(O)C(O)C1CNc2[nH]c(=N)nc(O)c2N1,MEEKEILWNEAKAFIAACYQELGKEEEVKDRLADIKSEIDLTGSYVHTKEELEHGAKMAWRNSNRCIGRLFWNSLNVIDRRDVRTKEEVRDALFHHIETATNNGKIRPTITIFPPEEKGEKQVEIWNHQLIRYAGYESDGERIGDPASCSLTAACEELGWRGERTDFDLLPLIFRMKGDEQPVWYELPRSLVIEVPITHPDIEAFSDLELKWYGVPIISDMKLEVGGIHYNAAPFNGWYMGTEIGARNLADEKRYDKLKKVASVIGIAADYNTDLWKDQALVELNKAVLHSYKKQGVSIVDHHTAASQFKRFEEQEEEAGRKLTGDWTWLIPPISPAATHIFHRSYDNSIVKPNYFYQDKPYE,seq_5f261369c533f3f8,isomaltose +fold5_WT_idx006934,test,CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2,MTTETIQSNANLAPLPPHVPEHLVFDFDMYNPSNLSAGVQEAWAVLQESNVPDLVWTRCNGGHWIATRGQLIREAYEDYRHFSSECPFIPREAGEAYDFIPTSMDPPEQRQFRALANQVVGMPVVDKLENRIQELACSLIESLRPQGQCNFTEDYAEPFPIRIFMLLAGLPEEDIPHLKYLTDQMTRPDGSMTFAEAKEALYDYLIPIIEQRRQKPGTDAISIVANGQVNGRPITSDEAKRMCGLLLVGGLDTVVNFLSFSMEFLAKSPEHRQELIERPERIPAACEELLRRFSLVADGRILTSDYEFHGVQLKKGDQILLPQMLSGLDERENACPMHVDFSRQKVSHTTFGHGSHLCLGQHLARREIIVTLKEWLTRIPDFSIAPGAQIQHKSGIVSGVQALPLVWDPATTKAV,seq_444e81a39effe888,eriodictyol 7-o-beta-d-glucoside +fold5_WT_idx007078,test,CC(=O)C(=O)[O-],MAAVSGLVRRPLREVSGLLKRRFHWTAPAALQVTVRDAINQGMDEELERDEKVFLLGEEVAQYDGAYKVSRGLWKKYGDKRIIDTPISEMGFAGIAVGAAMAGLRPICEFMTFNFSMQAIDQVINSAAKTYYMSGGLQPVPIVFRGPNGASAGVAAQHSQCFAAWYGHCPGLKVVSPWNSEDAKGLIKSAIRDNNPVVVLENELMYGVPFEFPPEAQSKDFLIPIGKAKIERQGTHITVVSHSRPVGHCLEAAAVLSKEGVECEVINMRTIRPMDMETIEASVMKTNHLVTVEGGWPQFGVGAEICARIMEGPAFNFLDAPAVRVTGADVPMPYAKILEDNSIPQVKDIIFAIKKTLNI,seq_56769b5578058b86,12(13)-epome +fold5_WT_idx007129,test,C[C@H](O)C=O,MSVPVQHPMYIDGQFVTWRGDAWIDVVNPATEAVISRIPDGQAEDARKAIDAAERAQPEWEALPAIERASWLRKISAGIRERASEISALIVEEGGKIQQLAEVEVAFTADYIDYMAEWARRYEGEIIQSDRPGENILLFKRALGVTTGILPWNFPFFLIARKMAPALLTGNTIVIKPSEFTPNNAIAFAKIVDEIGLPRGVFNLVLGRGETVGQELAGNPKVAMVSMTGSVSAGEKIMATAAKNITKVCLELGGKAPAIVMDDADLELAVKAIVDSRVINSGQVCNCAERVYVQKGIYDQFVNRLGEAMQAVQFGNPAERNDIAMGPLINAAALERVEQKVARAVEEGARVAFGGKAVEGKGYYYPPTLLLDVRQEMSIMHEETFGPVLPVVAFDTLEDAISMANDSDYGLTSSIYTQNLNVAMKAIKGLKFGETYINRENFEAMQGFHAGWRKSGIGGADGKHGLHEYLQTQVVYLQS,seq_28b27cb7a219c2c3,mn2+ +fold5_MD_idx007212,test,N=C(N)NCCC[C@H](N=C(O)[C@H](Cc1ccccc1)N=C(O)[C@@H]1CCCN1C(=O)[C@H](CO)N=C(O)[C@H](Cc1ccccc1)N=C(O)CN=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)C(=O)O,MAQACWGCYPWLVLICACAWGHPKSLNQREDVRNCSTSPPYLPVTAVNTTAQLTALREQMLTQNLSAYIIPDTDAHMSEYIGECDQRRAWITGFIGSAGIAVVTERKAALWTDSRYWTQAERQMDCNWELHKEVSTGHIVTWLLTEIPVGGRVGFDPFLFSIDSWESYDVALQDADRELVSITVNLVDLVWGSERPPLPNAPIYALQEAFAGSTWQEKVSNIRSQMQKHHERPTAVLLSALDETAWLFNLRSSDIPYNPFFYSYTLLTDSSIRLFANKSRFSSETLQYLNSSCNSSMCVQLEDYSQIRDSIQAYTSGDVKIWIGTRYTSYGLYEVIPKEKLVEDDYSPVMITKAVKNSREQALLKASHVRDAVAVIRYLAWLEKNVPTGTVDEFSGAKRVEEFRGEEEFFSGPSFETISASGLNAALAHYSPTKELHRKLSSDEMYLLDSGGQYWDGTTDITRTVHWGTPSAFQKEAYTRVLIGNIDLSRLVFPAATSGRVVEAFARKALWDVGLNYGLGTGHGIGNFLCVHEWPVGFQYGNIPMAEGMFTSIEPGYYQDGEFGIRLEDVALVVEAKTKYPGTYLTFEVVSLVPYDRKLIDVSLLSPEQLQYLNRYYQAIREKVGPELQRRGLLEELSWLQRHTEPLSARAAPTTSLGSLMTVSALAILGWSV,seq_5a60fbbf1219899a,ethyl 2-phenylacetate +fold5_MD_idx007247,test,CSCC[C@H](N=C(O)[C@H](Cc1c[nH]c2ccccc12)N=C(O)CN=C(O)[C@H](Cc1ccc(O)cc1)N=C(O)[C@H](C)N=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](CC(C)C)N=C(O)[C@H](Cc1c[nH]c2ccccc12)N=C(O)[C@@H]1CCCN1C(=O)CN=C(O)[C@@H]1CCC(O)=N1)C(O)=N[C@@H](CC(=O)O)C(O)=N[C@@H](Cc1ccccc1)C(=N)O,MDARHQPWFLVFATFLLVSGLPAPEKFVKDIDGGIDQDIFDINQGLGLDLFEGDIKLEANGKNSIIGDHKRWPHTIPYVLEDSLEMNAKGVILNAFERYRLKTCIDFKPWSGEANYISVFKGSGCWSSVGNIHAGKQELSIGTNCDRIATVQHEFLHALGFWHEQSRADRDDYVIIVWDRIQPGYEHNFNIYNDSVSDSLNVPYDYTSVMHYSKTAFQNGTESTIVTRISEFEDVIGQRMDFSDYDLLKLNQLYNCTSSLSFMDSCDFELENICGMIQSSGDSADWQRVSQVLSGPESDHSKMGQCKDSGFFMHFNTSILNEGATAMLESRLLYPKRGFQCLEFYLYNSGSGNDQLNIYTREYTTGQQGGVLTLQRQIKEVPIGSWQLHYVTLQVTKKFRVVFEGLRGPGTSSGGLSIDDINLSETRCPHHIWHIQNFTQILGGQDTSVYSPPFYSSKGYAFQIYMDLRSSTNVGIYFHLISGANDDQLQWPCPWQQATMTLLDQNPDIRQRMFNQRSITTDPTMTSDNGSYFWDRPSKVGVTDVFPNGTQFSRGIGYGTTVFITRERLKSREFIKGDDIYILLTVEDISHLNSTSAVPDPVPTLAVHNACSEVVCQNGGICVVQDGRAECKCPAGEDWWYMGKRCEKRGSTRDTVIIAVSSTVTVFAVMLIITLVSVYCTRRKYRKKARANTAAMTLENQHAF,seq_ecf95a5fcc072ebf,l-glutamine +fold5_WT_idx007387,test,O[C@@H]1C(c2ccccc2)=CC=C[C@@H]1O,MKLTGEVALITGGASGLGRALVDRFVAEGARVAVLDKSAERLRELEVAHGGNAVGVVGDVRSLQDQKRAAERCLAAFGKIDTLIPNAGIWDYSTALADLPEDKIDAAFDDIFHVNVKGYIHAVKACLPALVSSRGSVVFTISNAGFYPNGGGPLYTATKHAVVGLVRQMAFELAPHVRVNGVAPGGMNTDLRGPSSLGLSEQSISSVPLADMLKSVLPIGRMPALEEYTGAYVFFATRGDSLPATGALLNYDGGMGVRGFLTAAGGADLPEKLNINREGQE,seq_ece49a94962f7630,ampicillin +fold5_WT_idx007493,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MPKLIKERVPTPERPVEERIKDFKEVNLGYTFELAKKEAERCLQCPPEYAPCIKGCPVHINIPAFIAKIKEGDIKGALRIIWNDNTLPAITGRVCPQEDQCEGACVVGKVGDPVNIGKLERFVADYAREHGIEEELLREFTEKCDGSKGKVAVVGAGPAGLTCAGELAKMGYKVTIFEALHKPGGVLAYGIPEFRLPKEILDHELKKLKMLGVEIRTDHVVGKTVTLDELLQEYDAVFIGTGAGTPKLLNIPGILLDRIYSANEFLTRINLMKAYEFPEYDTPIAVGKKVIVIGAGNTAMDAARSALRLGAEVTIAYRRGREDMTAREEEIKHAEEEGVKFEFFLQPVEFIGDENGRVKAVKFERTKPLEERDSKGKRKIVGTGEYVTLEADTVIIAIGLEPNKIITEDGRLKTNPDGTIVVDENLMTSIPGVFAGGDAIRGEATVILAMGDGKRAAKAIDEYIRRKRGQNS,seq_6cfc7e5a275298fd,penicillin g +fold5_WT_idx007726,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MEILPIPAESFKVGFIGAGKMAESIARGVVASGVLPPNRICTAVHSNLNRRDVFESFGVNVFSTSEEVVKESDVVIFSVKPQVVKKAVTELKSKLSKNKILVSVAAGIKLNDLQEWSGQDRFIRVMPNTPAAVGEAASVMSLGTGATEEDGAIVAMLFGAVGKILKADEKMFDAVTGLSGSGPAYIFLAIEALADGGVAAGLPRELALSLASQTVSSWSCNDG,seq_9514edcc16846ef5,moxalactam +fold5_WT_idx007788,test,N=c1nc(O)c2c([nH]1)NCC(CN(C=O)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2,MKIAVIGQSLFGQEVYKELKNEGHMIVGVFTIPDKDGKVDPLAIEAEKDGVPVFKFPRWRLKGKAITEVVDQYKAVGAELNVLPFCSQFIPMEVIDHPKHGSIIYHPSLLPRHRGASAINWTLIHGDKKGGFTVFWADDGLDTGPILLQRECDVEPNDNVNSIYKRFLFPEGVKGMVEAVRLIATGKAPRIKQPEEGATYECIQKKENSKIDWNQPAEAIHNWIRGNDRVPGAWAEIDGKSVSFYGSTLLENDHFSSNGQPLEIPGASRAALVTKNGLVLFGNDGKMLLVKNLQFEDGKMIPGSQYFKAGVTSTVELSEDENRFAEQMRVVWKSILTNVEKIEDTTDFFKSGAASMDVVRLVEEVKLRAAQLQLQNEDVYMATSFQEFIQMCVRKLRGEDEEEEFNVDYVEKKLNNMTIHIPHQLFINGEFVDAEGGKTYKSINPTDGQAICDVSLAQISDVEKAVAAAKEAFEEGEWGKMNPRDRGKLLYKLADLMEQHQEELATIESIDSGAVYTLALKTHIGMSIQTFRYFAGWCDKIQGCTIPINQARPNRNLTFTKKEPIGVCGIVIPWNYPLMMLAWKTAACLAAGNTVVLKPAQVTPLTALKFAELTALAKFPKGVVNILPGSGSLVGQRLSDHPDVRKLGFTGSTEIGKHIMKSCAVSNVKKVSLELGGKSPLIIFNDCDLDKAVRMGMSSVFFNKGENCIAAGRLFIEESIHDIFLERVVSEIRKMKIGDPLDRSTDHGPQNHKAHLDKLVEYCEKGVKEGAKLVCGGKQVERPGFFFEPTVFTDVQDHMYIAVEESFGPVMIISKFSNGEVDKVLQRANATEFGLASGVFTRDISKALYVSEKLQAGTVFINTYNKTDVAAPFGGFKQSGFGKDLGQEALNEYLKTKCVTVEY,seq_b4ea21e1ab792d6d,zn2+ +fold5_WT_idx007901,test,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MPHIDNDVKLDFKDVLLRPKRSTLKSRSEVDLTRSFSFRNSKQTYSGVPIIAANMDTVGTFEMAKVLCKFSLFTAVHKHYSLVQWQEFAGQNPDCLEHLAASSGTGSSDFEQLEQILEAIPQVKYICLDVANGYSEHFVEFVKDVRKRFPQHTIMAGNVVTGEMVEELILSGADIIKVGIGPGSVCTTRKKTGVGYPQLSAVMECADAAHGLKGHIISDGGCSCPGDVAKAFGAGADFVMLGGMLAGHSESGGELIERDGKKYKLFYGMSSEMAMKKYAGGVAEYRASEGKTVEVPFKGDVEHTIRDILGGIRSTCTYVGAAKLKELSRRTTFIRVTQQVNPIFSEAC,seq_fe4f64357200e822,n-formimino-l-glutamate +fold5_WT_idx007903,test,O=N[O-],MGAAGSSALARFVLLAQSRPGWLGVAALGLTAVALGAVAWRRAWPTRRRRLLQQVGTVAQLWIYPVKSCKGVPVSEAECTAMGLRSGNLRDRFWLVINQEGNMVTARQEPRLVLISLTCDGDTLTLSAAYTKDLLLPIKTPTTNAVHKCRVHGLEIEGRDCGEATAQWITSFLKSQPYRLVHFEPHMRPRRPHQIADLFRPKDQIAYSDTSPFLILSEASLADLNSRLEKKVKATNFRPNIVISGCDVYAEDSWDELLIGDVELKRVMACSRCILTTVDPDTGVMSRKEPLETLKSYRQCDPSERKLYGKSPLFGQYFVLENPGTIKVGDPVYLLGQ,seq_3159df18adf489c1,n(omega)-methyl-l-arginine +fold5_WT_idx007907,test,CN1C=CC(C2C=CN(C)C=C2)C=C1,MNKRIVTTALALATLLGVALLSGCQDVSTELKAPKYKTGIAETETKMSAFKGQFPQQYASYMKNNEDRIMTDYKGSVPYHKNDNVNPLPKGFKHAQPYLKNLWLGYPFMYEYNETRGHTYAIDDFLNIDRINRFAADGKGNLPATCWNCKTPKMMEWVSQYGDKFWSMDVNEFRAKDKINAHDETIGCANCHDPATMELRLYSEPLKDWLKRSGKDWQKMSRNEKRTLVCAQCHVEYYFTHKDNGPAAKPVFPWDNGFNPEDMYQYYKGHGAKGPDGKPGPFVDWVHAASKVPMIKMQHPEYETFQDGPHGAAGVSCADCHMQYVREDGKKISSHWMTSPMKDPEMRACRQCHADKTGEYLRQRVLYTQQKTFDQLLKAQEMSVKAHEAVRLANAYEGHRAANYEALMAEAREMVRKGQLFWDYVSAENSVGFHNPAKALDTLMTSMECSQKAVDLATEATDFGIAPALAGDIKKLVPPILTLSRKLQQDPEFLKQNPWTRLLPALPKAEQVWE,seq_8c81bbde6c95f2d5,l-arginine +fold5_WT_idx007912,test,[No],MNSEPVYPRFPFARPSGDEPPAEFHRLLRECPVSRVELWDGSHPWLVVKHKDVCEVLTDPRLSKVRQRDGFPEMSPGGKAAARNRPTFVDMDAPDHMHQRSMVSAFFNDEYVESRLPFIRDTVQHYLDRLIRAGKDGKEVDLVKHFALPIPSHIIYDILGIPIEDFEYLSGCDATRTNGSSTAAAAQAANKEILEYLERLVDKKTTNPSHDVISTLVIQQLKPGHIEKLDVVQIAFLLLVAGNATVVSMIALGVVTLLEHPDQLSRLLEDPSLSNLFVEELCRFHTASALATRRVATVDIELRGQKIRAGEGIIASNQAANRDPEVFPDPDTFDMFRKRGPEEALGFGYGDHRCIAEMLARAELETVFSTLFQTLPSLKLAIPKSEIQWTPPTRDVGIVGLPVTWDRD,seq_796c486ec0e44a71,1-(5'-phosphoribosyl)-5-formamido-4-imidazolecarboxamide +fold5_WT_idx007973,test,O=C1O[C@H]([C@@H](O)CO)C(=O)C1=O,MSGDATRTLGKGSQPPGPVPEGLIRIYSMRFCPYSHRTRLVLKAKDIRHEVVNINLRNKPEWYYTKHPFGHIPVLETSQCQLIYESVIACEYLDDAYPGRKLFPYDPYERARQKMLLELFCKVPHLTKECLVALRCGRECTNLKAALRQEFSNLEEILEYQNTTFFGGTCISMIDYLLWPWFERLDVYGILDCVSHTPALRLWISAMKWDPTVCALLMDKSIFQGFLNLYFQNNPNAFDFGLC,seq_44ab2f520f1e6fc8,adp +fold5_WT_idx007978,test,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MSGDATRTLGKGSQPPGPVPEGLIRIYSMRFCPYSHRTRLVLKAKDIRHEVVNINLRNKPEWYYTKHPFGHIPVLETSQCQLIYESVIACEYLDDAYPGRKLFPYDPYERARQKMLLELFCKVPHLTKECLVALRCGRECTNLKAALRQEFSNLEEILEYQNTTFFGGTCISMIDYLLWPWFERLDVYGILDCVSHTPALRLWISAMKWDPTVCALLMDKSIFQGFLNLYFQNNPNAFDFGLC,seq_44ab2f520f1e6fc8,2-hydroxy-datp +fold5_WT_idx007994,test,[O-][Cl+2]([O-])[O-],MSTDSDAETVDLADGVDHQVAMVMDLNKCIGCQTCTVACKSLWTEGGGRDYMYWNNVETKPGKGYPRNWEESGGGWKSSEHKERKPGQIPDKEDYGDAWEFNHEEIMYNGSDRPLRPDSDPEWGPNWDEDQGTGEYPNSYYFYLPRICNHCTHPSCVEACPRKAIYKREEDGIVLIDQERCRGYRYCVEGCPYKKVYYNATQKTSEKCIFCYPRIEGEGPDGKTFAPACAEDCPPQLRLVGFLDDEQGPIHKLVEEYEVALPLHPEYQTQPNVYYIPPFAPPQHSEDGESVDVDRIPRNYLEELFGERVHDALDTIEREREKVNRGGGSELLDMLTDTNPARKFRLEVFDDD,seq_0b3d9ca3d7f3f229,gtp +fold5_MD_idx008009,test,N=C(O)N=C1N=C(O)NC1(O)C(=O)O,MIALSQFNSLSKDEAAGLLAPCVALPAWGETLVSLRPFASRHALLQTAREAMANWGEDELNAALSAHPRIGEKPTGSQAHAALSRQEESSVDSENERLAQALREGNARYEARFGRVFLIRAKGRSGEEILQALTRRLQHTADEEVAEALAQLREITMLRLEGAIGE,seq_754f31e5145b45b2,ctp +fold5_WT_idx008032,test,C=Cc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[n-]2)c(C)c5C=C)C(C)=C4CCC(=O)O)C(CCC(=O)[O-])=C3C.[Zn+2],MPSDYAEIRNRVEHYFDRTATRAWARLTTADEKVSKVRQTVREGRDTMRAVMLSRLPDDLTGCRVMDAGCGTGLTTVELARRGADVVAVDISPQLIDIAKDRLPPELRGKVSFHVGDMADPALGQFDYVVAMDSLIYYRAPDIGRVLTELGKRTHSAIVFTVAPKTAFLMAFWWLGKLFPRSNRSPVMIPHALDKLQRHAGDSLIKIDRVARGFYISECLEYRP,seq_72a46cfb6b0fb818,gdp +fold5_WT_idx008055,test,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MAQFYSAKRRTTTRQIITVSVNDLDSFGQGVARHNGKTLFIPGLLPQENAEVTVTEDKKQYARAKVVRRLSDSPERETPRCPHFGVCGGCQQQHASVDLQQRSKSAALARLMKHDVSEVIADVPWGYRRRARLSLNYLPKTQQLQMGFRKAGSSDIVDVKQCPILAPQLEALLPKVRACLGSLQAMRHLGHVELVQATSGTLMILRHTAPLSSADREKLERFSHSEGLDLYLAPDSEILETVSGEMPWYDSNGLRLTFSPRDFIQVNAGVNQKMVARALEWLDVQPEDRVLDLFCGMGNFTLPLATQAASVVGVEGVPALVEKGQQNARLNGLQNVTFYHENLEEDVTKQPWAKNGFDKVLLDPARAGAAGVMQQIIKLEPIRIVYVSCNPATLARDSEALLKAGYTIARLAMLDMFPHTGHLESMVLFSRVK,seq_c96d766582e71409,2-oxohexanoate +fold5_WT_idx008112,test,CC1=CC(=O)c2ccccc2C1=O,MAALLGIVSPVTFTGKHPVNSRSRRRTVVKCSNERRILFNRIAPVYDNLNDLLSLGQHRIWKNMAVSWSGAKKGDYVLDLCCGSGDLAFLLSEKVGSTGKVMGLDFSSEQLAVAATRQSLKARSCYKCIEWIEGDAIDLPFDDCEFDAVTMGYGLRNVVDRLRAMKEMYRVLKPGSRVSILDFNKSNQSVTTFMQGWMIDNVVVPVATVYDLAKEYEYLKYSINGYLTGEELETLALEAGFSSACHYEISGGFMGNLVAMR,seq_9c35fdf52df7f3cf,l-tyrosine +fold5_WT_idx008133,test,N=C(N)NCCC[C@H](N)C(=O)O,MRHVQEARAVPAEHEARPAPVTMPANGSPYRLGAALLQSLAQEMNALAEQASALLSMPPESLSLDADAFAQIARRNVPRWHFAMLNDTERNTALMTALERGIPAGATVLDIGSGSGLLAMAAARAGAGRVFTCEMNPLLAEIARNVISAHGMSDVITVIGKPSTALDPVRDLGGPVDVLVSEIVDCGLIGEGLLPSVRHAREHLLKPDGIMLPSAARLHGRLVSSDEVLKLNQVTTAGGFDVSLMNTVATRGHFPVRLDTWPHRFLSEAAPLVEFDLARSALEPGERPLALTATADGEVQALAVWFELDMGSGITLSNPPDNPRSHWMQGWVPLDKPVPVKAGETLALRLGWSDFTLRVSI,seq_6999844ed25cc6be,phosphoenolpyruvate +fold5_WT_idx008173,test,O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MASIEKVANCIRCLAADIVQGGKSGHPGTPMGMAPMSAVLWTEVMKYNSQDPDWVDRDRFVMSNGHGCALQYALLHMAGYNLTMDDLKGFRQDGSRTPGHPERFVTPGVEVTTGPLGQGIANAVGLAIAEAHLAATFNRPGYNIVDHYTYVYCGDGCLMEGVCQEALSLAGHLALEKLIVIYDSNYISIDGSTSLSFTEQCHQKYVAMGFHVIEVKNGDTDYEGLRKALAEAKATKGKPKMIVQTTTIGFGSSKQGTEKVHGAPLGEEDIANIKAKFGRDPQKKYDVDDDVRAVFRMHIDKCSAEQKAWEELLAKYTAAFPAEGAAFVAQMRGELPSGWEAKLPTNSSAIATRKASENCLAVLFPAIPALMGGSADLTPSNLTRPASANLVDFSSSSKEGRYIRFGVREHAMCAILNGLDAHDGIIPFGGTFLNFIGYALGAVRLAAISHHRVIYVATHDSIGVGEDGPTHQPVELVAALRAMPNLQVIRPSDQTETSGAWAVALSSIHTPTVLCLSRQNTEPQSGSSIEGVRHGAYSVVDVPDLQLVIVASGSEVSLAVDAAKALSGELRVRVVSMPCQELFDAQPDTYRQAVLPAGVPVVSVEAYVSFGWEKYSHAHVGMSGFGASAPAGVLYKKFGITVEEVVRTGRELAKRFPDGTAPLKNSSFSKM,seq_5c6df34d2e567d83,1-(2-carboxyphenylamino)-1-deoxy-d-ribulose 5-phosphate +fold5_WT_idx008185,test,CC(=O)C(=O)[O-],MATTAAAAAATLSAAATAKTGRKNHQRHHVLPARGRVGAAAVRCSAVSPVTPPSPAPPATPLRPWGPAEPRKGADILVEALERCGVSDVFAYPGGASMEIHQALTRSPVITNHLFRHEQGEAFAASGYARASGRVGVCVATSGPGATNLVSALADALLDSVPMVAITGQVPRRMIGTDAFQETPIVEVTRSITKHNYLVLDVEDIPRVIQEAFFLASSGRPGPVLVDIPKDIQQQMAVPVWDTSMNLPGYIARLPKPPATELLEQVLRLVGESRRPILYVGGGCSASGDELRRFVELTGIPVTTTLMGLGNFPSDDPLSLRMLGMHGTVYANYAVDKADLLLAFGVRFDDRVTGKIEAFASRAKIVHIDIDPAEIGKNKQPHVSICADVKLALQGLNALLDQSTTKTSSDFSAWHNELDQQKREFPLGYKTFGEEIPPQYAIQVLDELTKGEAIIATGVGQHQMWAAQYYTYKRPRQWLSSAGLGAMGFGLPAAAGASVANPGVTVVDIDGDGSFLMNIQELALIRIENLPVKVMVLNNQHLGMVVQWEDRFYKANRAHTYLGNPECESEIYPDFVTIAKGFNIPAVRVTKKSEVRAAIKKMLDTPGPYLLDIIVPHQEHVLPMIPSGGAFKDMILDGDGRTVY,seq_e3a5cbe5ebaf63d4,ctp +fold5_WT_idx008186,test,CC(=O)C(=O)[O-],MVHVKMKGSKMLFEALLKEGVDTIFGIPGGAIINVYDELCNYEDKINFYLFRHEQGATHAADGYARVTGKPGVVIVTSGPGATNTVTGIATAYMDSIPIVVITGQVPTSFIGTDAFQEVDVTGITMPITKHNHLVTSIEELPYAIKEMFYVATTGRPGPVLLDFPKDIQTAEGEFNYPDTVEIPGYKPTVKGHPKQIKKAVELLKESKRPVVIVGGGANLSGAMDLVNQFIDKFKVPAVSTLMGRGVNPSDEKLYYEGIGMHGTYYGNYAVANADLIIALGVRFSDRILGNPRTFAKNARIVHVDIDPAEIGKNVRVDVPIVGDLKSVLEEFLKYEIETDFSDWIEELQEIKKKYPLTYKRDGKLIKPQYVVEKVNEVFPDDTVVVADVGQNQMWVAQFYKFKHQRSFLCSGGLGTMGYALPAGIGAKIGAPDKEVVVFAGDGGFQMNIQELMTIKRYNLPVKIIVMDNKALGMVRQWQQLFFNCRYSATILSDNPDFAKIAEAVGIKAMRIEKPDQVDEAIEKLAKSKEPMLIHAVVDPAENVLPMVPPGGDVGTPLIEAPYDETFVERVLKVIEESRRGDER,seq_30ea76828e9653cd,phosphoenolpyruvate +fold5_WT_idx008283,test,CCCCCCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MQLVDRVRGAVTGMSRRLVVGAVGAALVSGLVGAVGGTATAGAFSRPGLPVEYLQVPSPSMGRDIKVQFQSGGANSPALYLLDGLRAQDDFSGWDINTPAFEWYDQSGLSVVMPVGGQSSFYSDWYQPACGKAGCQTYKWETFLTSELPGWLQANRHVKPTGSAVVGLSMAASSALTLAIYHPQQFVYAGAMSGLLDPSQAMGPTLIGLAMGDAGGYKASDMWGPKEDPAWQRNDPLLNVGKLIANNTRVWVYCGNGKPSDLGGNNLPAKFLEGFVRTSNIKFQDAYNAGGGHNGVFDFPDSGTHSWEYWGAQLNAMKPDLQRALGATPNTGPAPQGA,seq_9cb137f4583af595,"2,4-dimethylbenzaldehyde" +fold5_WT_idx008340,test,O=C(CO)COP(=O)(O)O,MDAEAEVVHPVGIEMVHRTRPEDAFPRNWVRLGRDRFAVEAVLPHDHPFFAPVGDDLHDPLLVAEAMRQAAMLAFHAGYGIPLGYHFLLTELDYVCHPEHLGVGGEPTEIGLEVFCSDLKWRAGLPAQGRVGWAVHRGDRLAATGVAATRFSTPKAYRRMRGDVPVEGISLPETAPVPASPAGRARVEDVVLSGTGREGVWELRVDTRHPTLFQRPNDHVPGMLLLEAARQAACLVAGPAGIVPVEARTRFHRYSEFGSPCWIGAVVQPGADEDTVTVRVTGHQDGETVFSTVLSGPRAHG,seq_bd5311f6c3ca32ed,mn2+ +fold5_WT_idx008436,test,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MSELTLRTIADEDDYESYMASAYSVFLRDPQKDEIEVNRKFTELDRMIGFHDGKKWVATTGAFSRHVVLPGGAVVPVAAVTAVTVSPTHRRRGLLTTMMRHQLADIRSRGESLAMLFASEALIYGRFGYGVATESAELSGQVRELAFRPTVDLGDGTLEEVSAETFLASAPAIYDAVIPGLPGQMSRTPEWWASWTLDSEELQKESGKVRFVLHYESDGTASGFAIYRPKPGWGDAGPNAELHVQEVLGTNPRSYARTWRYLLDMDLVRKIKYHGASVQEELRYLVANHPSLECVVSDAIQVRLVDIPRALAQRRYAADVDVVLEVTDDFLPENSGRYRLRGGLDHASCEITTDDADIALTVRDLGSVYMGGVSLQVLASAGLVTELRAGAVQRAATAFGWPVAPSAPDDF,seq_c1b80e9657a3f792,2-phospho-d-glycerate +fold5_MD_idx008544,test,[Fe+2],MTQKLAVVLFNLGGPDGPDAVRPFLFNLFRDPAIIGAPALIRYPLAALISTTREKSAKANYAIMGGGSPLLPETEKQARALEAALALAMPGVEAKCFIAMRYWHPLTDETARQVAAFAPDQVVLLPLYPQFSTTTTGSSLKAWKKTYKGSGVQTTVGCYPTEGGLIEAHARMIRESWEKAGSPTNIRLLFSAHGLPEKVILAGDPYQKQVEATAAAVAAHLPPQIEWTVCYQSRVGPLKWIGPSTDDEIRRAGGEDKGVMITPIAFVSEHVETLVELDHEYAELAEEVGAAPYLRVSALGTAPEFIDGLAKAVRDSVGKAPGTVSSACGWRCGADWSKCPSREGASA,seq_134faa8940114307,l-homocysteine +fold5_WT_idx008611,test,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MTDTTILQNNTHVIKPKKSVALSGVPAGNTALCTVGKSGNDLHYRGYDILDLAEHCEFEEVAHLLIHGKLPTRDELNAYKSKLKALRGLPANVRTVLEALPAASHPMDVMRTGVSALGCTLPEKEGHTVSGARDIADKLLASLSSILLYWYHYSHNGERIQPETDDDSIGGHFLHLLHGEKPTQSWEKAMHISLVLYAEHEFNASTFTSRVIAGTGSDVYSAIIGAIGALRGPKHGGANEVSLEIQQRYETPDEAEADIRKRVENKEVVIGFGHPVYTIADPRHQVIKRVAKQLSEEGGSLKMYHIADRLETVMWETKKMFPNLDWFSAVSYNMMGVPTEMFTPLFVIARVTGWAAHIIEQRQDNKIIRPSANYTGPEDRPFVSIDDRC,seq_4796163ba867bf60,mg2+ +fold5_WT_idx008614,test,CCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MTDTTILQNNTHVIKPKKSVALSGVPAGNTALCTVGKSGNDLHYRGYDILDLAEHCEFEEVAHLLIHGKLPTRDELNAYKSKLKALRGLPANVRTVLEALPAASHPMDVMRTGVSALGCTLPEKEGHTVSGARDIADKLLASLSSILLYWYHYSHNGERIQPETDDDSIGGHFLHLLHGEKPTQSWEKAMHISLVLYAEHEFNASTFTSRVIAGTGSDVYSAIIGAIGALRGPKHGGANEVSLEIQQRYETPDEAEADIRKRVENKEVVIGFGHPVYTIADPRHQVIKRVAKQLSEEGGSLKMYHIADRLETVMWETKKMFPNLDWFSAVSYNMMGVPTEMFTPLFVIARVTGWAAHIIEQRQDNKIIRPSANYTGPEDRPFVSIDDRC,seq_4796163ba867bf60,mg2+ +fold5_MD_idx008690,test,O=C[C@H](O)COP(=O)(O)O,MRHPVVMGNWKLNGSKEMVVDLLNGLNAELEGVTGVDVAVAPPALFVDLAERTLTEAGSAIILGAQNTDLNNSGAFTGDMSPAMLKEFGATHIIIGHSERREYHAESDEFVAKKFAFLKENGLTPVLCIGESDAQNEAGETMAVCARQLDAVINTQGVEALEGAIIAYEPIWAIGTGKAATAEDAQRIHAQIRAHIAEKSEAVAKNVVIQYGGSVKPENAAAYFAQPDIDGALVGGASLDAKSFAAIAKAAAEAKA,seq_85cea152ac521637,n(omega)-(l-arginino)succinate +fold5_WT_idx008801,test,O=P(O)(O)OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,MNSKPMLNAYPDSLGRNLGDIVTLLKTEALQNVFSSFYILPSLYHSDLDRGFSVIDYDLNEQLANREDLDRLKNMGIDLKLDFILNHASAQSPQFRDLVEKGEASAYRDFFIDWNHFWEGHGTMTEEGYIQPDESCLKQMFFRKPGLPILMVEFPDGKKVPYWNTFYQEVHGRQYLGQMDVNIQSPKVWEFYRETLEKIASYGAAIVRLDAFAYAPKTPGKKNFLNDPETWELLQKIHALAEPLGLTLLPEIHAAYDEKIYETLAEKGYATYDFFLPGLVIDAIENRRGTYLAAWAKEIVEKKISTVNMLGCHDGIPLLDLKGLLPEEEIQSLIERIVSRGGMVKNLHGQKNLYYQVNATYYSALGASDEKMLLARAIQMFMPGKPQVWYLDLFAGKNDHEAVRRAGESGHKEINRTNLSTDQITEGLKKDVVQKQLALIRMRNTHKAFSEGAEVAISGGERSLEIRWEYNSAFATLYVNFESGTYTIVESK,seq_3084fb73d645b947,"n6-(1,2-dicarboxyethyl)-amp" +fold5_WT_idx008843,test,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C,MDNQNGRISIALLPFLAHGHISPFFELAKQLAKRNCNVFLCSTPINLSSIKDKDSSASIKLVELHLPSSPDLPPHYHTTNGLPSHLMLPLRNAFETAGPTFSEILKTLNPDLLIYDFNPSWAPEIASSHNIPAVYFLTTAAASSSIGLHAFKNPGEKYPFPDFYDNSNITPEPPSADNMKLLHDFIACFERSCDIILIKSFRELEGKYIDLLSTLSDKTLVPVGPLVQDPMGHNEDPKTEQIINWLDKRAESTVVFVCFGSEYFLSNEELEEVAIGLEISTVNFIWAVRLIEGEKKGILPEGFVQRVGDRGLVVEGWAPQARILGHSSTGGFVSHCGWSSIAESMKFGVPVIAMARHLDQPLNGKLAAEVGVGMEVVRDENGKYKREGIAEVIRKVVVEKSGEVIRRKARELSEKMKEKGEQEIDRALEELVQICKKKKDEQ,seq_6962b90716feeb84,s-ribosyl-l-homocysteine +fold5_WT_idx008875,test,O=c1nc([O-])ccn1[C@@H]1O[C@H](COP(=O)([O-])OP(=O)(O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O.[Na+].[Na+],MFKISIILPTYNVEQYIARAIESCINQTFKDIEIIVVDDCGNDNSINIAKEYSKKDKRIKIIHNEKNLGLLRARYEGVKVANSPYIMFLDPDDYLELNACEECIKILDEQDEVDLVFFNAIVESNVISYKKFDFNSGFYSKKEFVKKIIAKKNLYWTMWGKLIRKKLYLEAFASLRLEKDVKINMAEDVLLYYPMLSQAQKIAYMNCNLYHYVPNNNSICNTKNEVLVKNNIQELQLVLNYLRQNYILNKYCSVLYVLIKYLLYIQIYKIKRTKLMVTLLAKINILTLKILFKYKKFLKQC,seq_9a7fe2667b7d9b14,l-alanine +fold5_WT_idx008993,test,O=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O,MIIQTPSRIHMGLIDLNGSIGRVDGGIGLALEEPNIKIEGKESDDISIEFDKKLIEKYGEDYIKSVRDRVYNTAIKVLDVIGGEGVDLKILSLFPAHSGLGSGTQLSLAVGKLISKIYNKEMNAYNIAKITGRGGTSGIGIGAFEYGGFLIDGGHSFGKGKDKEDFRPSSASKGVKPAPIIFRHDFDWETILIIPKGEHVYGKKEVDIFKKYCPVPLNEVEKICHLVLMKMMPAVVEKNLDDFGEVINKLQYLGFKKVELSLQSDIVKDLINELHKDVYAGLSSFGPTIYAFGDKKLIVEKANDIFDKYGVYGEIIITKANNVGHKIW,seq_5508ed63f2c5fb1b,d-glyceraldehyde 3-phosphate +fold5_WT_idx009052,test,CC(C)=CCOP(=O)(O)OP(=O)(O)O,MANRVSNDPDAVSQNEVQAAKRPDIAQNTDNVDSTPYRILTQFLTFPDEAQKGWWEDSGSLLSRLLQVARYDVHDQYATLLFLYKHLIPFMGPYPQRRRCVFEPYGAPIEYSINFQENKKEILRIVLDLVSIPYCTKDNPSHLDCVAAFESTLGQISPKVYNRDLYKHFADDLLPTKKDDEELTLHEMITDSNSLPAVALWGFVLEEGGDVTIKGYINPQPNAKAVGASPRERLNESLQKLDSMVDYSDSLKLVREYTMEGSWHTGDQLVSWDYGPPEVSRIKMYGAAPENVSPATIRDVWTLGGRVDKETSRKGLELAIKLWELIHMQMESPPMDRKREFLMHGMLWHYEVWPGAQYPVPKIYLPAAGTNDGRVAETISKFFYSLGWKERAESYPQMLKDIFPDVDLSQSSRLQTWISFSYTEQGGAYSTVYYQAATRSTEFLAE,seq_2de9ed9dc64b74d0,d-glucose +fold5_WT_idx009182,test,CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O,MASAILASLLHPSEVLALVQYKLSPKTQHDYSNDKTRQRLYHHLNMTSRSFSAVIQDLDEELKDAICLFYLVLRGLDTIEDDMTIDLDTKLPYLRTFHEIIYQKGWTFTKNGPNEKDRQLLVEFDAIIEGFLQLKPAYQTIIADITKRMGNGMAHYATAGIHVETNADYDEYCHYVAGLVGLGLSEMFSACGFESPLVAERKDLSNSMGLFLQKTNIARDYLEDLRDNRRFWPKEIWGQYAETMEDLVKPENKEKALQCLSHMIVNAMEHIRDVLEYLSMIKNPSCFKFCAIPQVMAMATLNLLHSNYKVFTHENIKIRKGETVWLMKESDSMDKVAAIFRLYARQINNKSNSLDPHFVDIGVICGEIEQICVGRFPGSTIEMKRMQAGVLGGKTGTVLAAAAAVAGAVVINNALA,seq_c1351b6af3dce7f6,chorismate +fold5_WT_idx009204,test,NCCCCNCCCN,MAELAKSAVLVSSCTDDLLGDAKQVVVGPNQEDLHSAEAVLNRYSTVGFQASNLARAFSICEMMLTPQSPSPSLMPTEGDQASESPVMVQPTLFVGVTANLFGTGCREAIRFLCTECVPLPNGVEPATPLDDMAGISCDGTGALKPSPCDSRALIHVLVVSGGAMEHDIRRACESYKLSRDGAEEEGEQFHHPVERDRSRSKGTDCHFGNVRYNSSGVASRNLFSCVMRCLVKRLAEAQRKEKANREAAPIPEAYYDVCSWAITPSTLWYMAGLWMADIFTEALQETGEVTDEKVASEEGLKRAKSTVLYWAARNGVPIFSPSLTDGDIMEFILTAGDTGVPLLQLDLVADIHRLNRLAMRSRRTGMMILGGGVVKHHVCNANLMRNGADYAVFLNNAQEFDGSDAGARPGEAVSWGKLRLDSTAVKVYSEVTIVFPLIVVHVFVAWVRMMRSKGKENIRS,seq_bbe6c168a1625914,"2',4'-dihydroxychalcone" +fold5_WT_idx009224,test,C=C(OP(=O)(O)O)C(=O)O,MAGFKGVKLALKSEERRETVVEVEGVRIGGGSKAVIAGPCSVESWEQVREAALAVKEAGAHMLRGGAFKPRTSPYSFQGLGLEGLKLLRRAGDEAGLPVVTEVLDPRHVETVSRYADMLQIGARNMQNFPLLREVGRSGKPVLLKRGFGNTVEELLAAAEYILLEGNWQVVLVERGIRTFEPSTRFTLDVAAVAVLKEATHLPVIVDPSHPAGRRSLVPALAKAGLAAGADGLIVEVHPNPEEALSDAKQQLTPGEFARLMGELRWHRLL,seq_106b26e6f9be0205,l-aspartate +fold5_WT_idx009255,test,Nc1c(O)nc(O)nc1NC[C@H](O)[C@H](O)[C@H](O)CO,MAGISQHGKAFIRPKAKAHLLIVEARFHDDLADALLDGATSALEEAGATYDVVTVPGSLEIPAVITFALDGAAEGGTNYDGFVALGTIIRGDTYHFDIVANESSRALMDMSVQDSVCIGNGILTTENDAQAWTRAKRSEGDKGGFAARAALTMIALKEQLGARS,seq_9922dc24b9d26f76,l-glutamate +fold5_WT_idx009257,test,N[C@@H](Cc1ccccc1O)C(=O)O,MSIGAEIDSLVPAPPGLNGTAAGYPAKTQKELSNGDFDAHDGLSLAQLTPYDVLTAALPLPAPASSTGFWWRETGPVMSKLLAKANYPLYTHYKYLMLYHTHILPLLGPRPPLENSTHPSPSNAPWRSFLTDDFTPLEPSWNVNGNSEAQSTIRLGIEPIGFEAGAAADPFNQAAVTQFMHSYEATEVGATLTLFEHFRNDMFVGPETYAALRAKIPEGEHTTQSFLAFDLDAGRVTTKAYFFPILMSLKTGQSTTKVVSDSILHLALKSEVWGVQTIAAMSVMEAWIGSYGGAAKTEMISVDCVNEADSRIKIYVRMPHTSLRKVKEAYCLGGRLTDENTKEGLKLLDELWRTVFGIDDEDAELPQNSHRTAGTIFNFELRPGKWFPEPKVYLPVRHYCESDMQIASRLQTFFGRLGWHNMEKDYCKHLEDLFPHHPLSSSTGTHTFLSFSYKKQKGVYMTMYYNLRVYST,seq_25ac3e62cec2644b,l-glutamate +fold5_WT_idx009431,test,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MIPVTATLIRHRLRHLRHRIRFKSTSVSPFHLPLNHPTYLIWSANTSLGKTLVSTGIAASFLLQQPSSSATKLLYLKPIQTGFPSDSDSRFVFSKLDSLSLRRQIPISISNSVLHSSLPAAKSLGLNVEVSESGMCSLNFRDEKTVTGAPELLCKTLYAWEAAISPHLAAERENATVEDSVVLQMIEKCLKEEMECGVKSEKSDLLCLVETAGGVASPGPSGTLQCDLYRPFRLPGILVGDGRLGGISGTIAAYESLKLRGYDIAAVVFEDHGLVNEVPLTSYLRNKVPVLVLPPVPKDPSDDLIEWFVESDGVFKALKETMVLANLERLERLNGMAKLAGEVFWWPFTQHKLVHQETVTVIDSRCGENFSIYKASDNSSLSQQFDACASWWTQGPDPTFQAELAREMGYTAARFGHVMFPENVYEPALKCAELLLDGVGKGWASRVYFSDNGSTAIEIALKMAFRKFCVDHNFCEATEEEKHIVVKVIALRGSYHGDTLGAMEAQAPSPYTGFLQQPWYTGRGLFLDPPTVFLSNGSWNISLPESFSEIAPEYGTFTSRDEIFDKSRDASTLARIYSAYLSKHLQEHSGVRQSAHVGALIIEPVIHGAGGMHMVDPLFQRVLVNECRNRKIPVIFDEVFTGFWRLGVETTTELLGCKPDIACFAKLLTGGMVPLAVTLATDAVFDSFSGDSKLKALLHGHSYSAHAMGCATAAKAIQWFKDPETNHNITSQGKTLRELWDEELVQQISSHSAVQRVVVIGTLFALELKADASNSGYASLYAKSLLIMLREDGIFTRPLGNVIYLMCGPCTSPEICRRLLTKLYKRLGEFNRT,seq_bbcbf42d1b5be8f3,atp +fold5_WT_idx009501,test,C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O,MNALPTSLLQRLLERPAPFALLYRPESNGPGLLDVIRGEALELHGLADLPLDEPGPGLPRHDLLALIPYRQIAERGFEALDDGTPLLALKVLEQELLPLEQALALLPNQALELSEEGFDLDDEAYAEVVGRVIADEIGRGEGANFVIKRRFQARIDGYATASALSFFRQLLLREKGAYWTFIVHTGERTLVGASPERHISVRDGLAVMNPISGTYRYPPAGPNLAEVMEFLDNRKEADELYMVVDEELKMMARICEDGGRVLGPYLKEMAHLAHTEYFIEGQTSRDVREVLRETLFAPTVTGSPLESACRVIRRYEPQGRGYYSGVAALIGGDGQGGRTLDSAILIRTAEIEGDGRLRIGVGSTIVRHSDPLGEAAESRAKASGLIAALKSQAPQRLGSHPHVVAALASRNAPIADFWLRGASERQQLQADLSGREVLIVDAEDTFTSMIAKQLKSLGLTVTVRGFQEPYSFDGYDLVIMGPGPGNPTEIGQPKIGHLHLAIRSLLSERRPFLAVCLSHQVLSLCLGLDLQRRQEPNQGVQKQIDLFGAAERVGFYNTFAARALQDRIEIPEVGPIEISRDRETGEVHALRGPRFASMQFHPESVLTREGPRIIADLLRHALVERRP,seq_6f42afaf8439cc3c,1-butanol +fold5_WT_idx009559,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MTNKVVILGSTNVDQFLTVERYAQPGETLHVEEAQKAFGGGKGANQAIATARMQADTTFITKIGTDGVADFILEDFKVAHIDTSYIIKTAEAKTGQAFITVNAEGQNTIYVYGGANMTMTPEDVINAKDAIINADFVVAQLEVPIPAIISAFEIAKAHGVTTVLNPAPAKALPNELLSLIDIIVPNETEAELLSGIKVTNEQSMKDNANYFLSIGIKTVLITLGKQGTYFATKNQSQHIEAYKVNAIDTTAAGDTFIGAFVSRLNKSQDNLADAIDFGNKASSLTVQKHGAQASIPLLEEVNQV,seq_0dc259724428f117,nadp+ +fold5_WT_idx009573,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MLIILTGLPGVGKSTFSKNLAKILSKNNIDVIVLGSDLIRESFPVWKEKYEEFIKKSTYRLIDSALKNYWVIVDDTNYYNSMRRDLINIAKKYNKNYAIIYLKASLDVLIRRNIERGEKIPNEVIKKMYEKFDEPGKKYKWDEPFLIIDTTKDIDFNEIAKKLIEKSKEIPKFYVLEENKNKNNNISDKIDKETRKIVSEYIKSKKLDKDKIKEVVELRKEFLKKIKKMEEVDADRVLKEFKDLLNSY,seq_2519e91ef2bb079d,benzaldehyde +fold5_WT_idx009584,test,O=C(CO)[C@@H](O)[C@H](O)CO,MAEHAPRRCCLGWDFSTQQVKVVAVDAELNVFYEESVHFDRDLPEFGTQGGVHVHKDGLTVTSPVLMWVQALDIILEKMKASGFDFSQVLALSGAGQQHGSIYWKAGAQQALTSLSPDLRLHQQLQDCFSISDCPVWMDSSTTAQCRQLEAAVGGAQALSCLTGSRAYERFTGNQIAKIYQQNPEAYSHTERISLVSSFAASLFLGSYSPIDYSDGSGMNLLQIQDKVWSQACLGACAPHLEEKLSPPVPSCSVVGAISSYYVQRYGFPPGCKVVAFTGDNPASLAGMRLEEGDIAVSLGTSDTLFLWLQEPMPALEGHIFCNPVDSQHYMALLCFKNGSLMREKIRNESVSRSWSDFSKALQSTEMGNGGNLGFYFDVMEITPEIIGRHRFNTENHKVAAFPGDVEVRALIEGQFMAKRIHAEGLGYRVMSKTKILATGGASHNREILQVLADVFDAPVYVIDTANSACVGSAYRAFHGLAGGTDVPFSEVVKLAPNPRLAATPSPGASQVYEALLPQYAKLEQRILSQTRGPPE,seq_fec7bc0ccc72d2eb,cyclohexanone +fold5_WT_idx009673,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c1,MTLAARLKQEFVSGWKPFEVVWLALFIIAQIWAYVQTPDSWLAMISGISGILCVVLVSKGKISNYFFGLIFAYTYFYVAWGSNFLGEMNTVLYVYLPSQFIGYFMWKANMQNSDGGESVIAKALTVKGWMTLIVVTTVGTLLFVQALQAAGGSSTGLDGLTTIITVAAQILMILRYREQWLLWIGLNILSIFLWAETPAIYLMYSAYLLNSLYGYYNWTKLVKRTN,seq_f50074b7206e1239,l-arabitol +fold5_WT_idx009779,test,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O,MNPLSYTDERLDKTLRQLKPLFMKAFSAHDDSDVEWILFAFAPGRVNFIGEHVDYMGGYVCPAAVGDGCHILVGRVKHITDHKLRFSTTRDEYFELGHLGEKDHNKAWTTFIRGATSIRLSHHGVKLGAEPLKGICMMILGTLEMGAGMSASASFGIALLNALSTTITGRYKNPQLTPGRRYAILPRESHDEMIDLVKQGRRIETEFCGVQVGIMDQFASAFSVSNKFMVLDCTALTHKLCDITPVTGDDACFLLIDSMIKHDLLGATSGTYNTVRSDQEQAQEKISKQILGGKPFTFTELVRDPHKYTTTGDAVHFIKSCQKQLTRGEFERGYYNVTEQIRTRDFIALTDASTGLTHEERFREAGRILNEAHEGMRTLMKITTAELDFIHETINQEPGVAGGRMMGGGFGGCIILLLKKNVVDSVVCRVREKFKARFGVENKVYPVVMGDGAFVVSLANKSGPDSNL,seq_e3e62fdac8cebd06,phenylglyoxal +fold5_WT_idx009805,test,O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1,PSKAFETLPNIYLVGPMGAGKTTVGRHLAELLGREFLDSDHEIERKTGATIPWIFEKEGEVGFRTRETVVLNELTSRKALVLATGGGAITQAPNREFLKQRGIVVYLYTPVELQLQRTYRDKNRPLLQVENPEQKLRDLLKIRDPLYREVAHYTIETNQGAARDLAQKILQLILSNKLK,seq_90de29954b5d643a,"9,10-phenanthrenequinone" +fold5_WT_idx009914,test,N=C(O)CC[C@@H](N)C(=O)O,MAELKFKTKAQNLKNLQTKLKKAKVLPLVLTSLEELISNEDKVLQDIQTLKANRLIIRSSSLSEDSMKNSNAGAFLSLANIKADSKDELLKALYEVANSMPSKSDEILVQPMLENITLCGVGFSVDKDNFSPYFCLQYDENGSNSSITDGSSKSAKTYYHYRNYLEFKDIRLQKIIELIKELEVLYDCHFLDVEFAFAIQDDKEELFCLQVRPLVMHEKNNLFHSLPKEALYRFYKRFESLKESRSRVLGDKAIFGVMPDWNPAEIIGLRPKRLAFSLYKEIITDNIWAYQRDNYGYRDLRSHPLIHSFLGIPYVDVRLSFNSFIPKKLDENIAQKLVNFYLDKLNKNHELHDKIEFNIVYSCYDFNSSKKLEELLNHGFNENEIKRLEFSLLELTNKIINPRSGFYLKDIQKAYKLKERYDGIINSNFSLIDKIYWLIEECKRYGTLPFAGVARAAFVAMQLLNSLVEIDFITKEEKDDFLNSLNTVSKNLSKQTNHLNFHNKDQFLKDFGHLRAGTYNILSPRYDEDFELYFDADQKDSKVYLQDKAFVFSKEKTRALNALLKEHGLEINACEFFDFLKQAIEGRELVKFEFTRLLSKAIVYIEELGKYYDIEKEDLAHLDIKSILNLYSSLYSINPKEQFIEEINRNKKEYELTQAIKLPSLLCNADEIFSFYNHSIIPNFITQKSITAFTAKENDKDLEGKIVLIYAADPGYDYLFTKNIAGLITCYGGANSHMAIRASELGMPAVIGVGEENFEKYLKAKKINIECESEQIFCL,seq_4e8a4fc43444bd27,d-mannuronate +fold5_WT_idx010024,test,O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MDKINSRALYTPMHILTFQNALDIAEHFEGLGKVVQVEERTFPDGEVLVRVPEAGPVVVLVARLYPGVNDSVFKLFLALDALNDMGVGRVVVVAPYLPYARQDRRFRPGEPISAKALLKTLANLSVGALVAVDLHKPYIADYVPRVAVRNVYPAEEFAERLKGVDAVVSPDFGSLHRAEAVARILGVPYTYFEKYRDRETGAITLMPRRDLELRGARVAIVDDILSTGGTLVDACKAARTLGASEVYAAVTHCQLLKDAREKAKSCVDRLICTDSILNEFAEVKVGPLLRREVEKLL,seq_b442fd9d49590f6a,2-dehydro-d-gluconate +fold5_WT_idx010025,test,O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MDRPLLIFSGQSNRPLAQAIAEALGLPLGKSTTLRFANDNLFVRYEESLREGDVFIVQSFVPPVQDHLMELLMMVDAAKGASAARVTAVIPYFSYARSDKKDAPRISITARLIADLLQTAGADRVLTMTLHSPQVHGFFKIPVDHLSAEPVIANYFATRVDLENAVVVAPDAGDLKRASALARRLGLPLAFIDKERVSDTEVRVRMLVGEVEGKTALIVDDEISTAGSLVEAVEALMQAGAKEVYAAATHGVYVGPALDRIAKSPVKEVAATDTCPPKEGPKLRTLTVAPLFAEAIWRIHRGESVSSLFT,seq_a9b6e70dc97e476b,2-oxo-l-gulonate +fold5_WT_idx010054,test,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MNAIILAAGFGSRLMPLTKDQPKCMVEYKNKKIIDYEIEALKSAGINEIAVVGGYLNDVLKNYLNKYDIEHFFINSKYDKTNMVHTFFCAKDFMLKCIEEKQDLIISYADIVYFQDCVQKLINAKEELAIVVDKSWCKLWSKRFANPLEDAETLKMTNGYIIELGKKANAYDEIEAQYIGLFKFSYQFLSEVIAFYEMLDRDILYDNKNFENMYMTSFLQALIEKYNNAKAVEIDGNWCEIDFMSDLEVQIEK,seq_88b2d5e581368357,nadph +fold5_WT_idx010067,test,O=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c1,MGVMGGTFDPIHYGHLVAASEVADLFDLDEVVFVPSGQPWQKGRQVSAAEHRYLMTVIATASNPRFSVSRVDIDRGGPTYTKDTLADLHALHPDSELYFTTGADALASIMSWQGWEELFELARFVGVSRPGYELRNEHITSLLGQLAKDALTLVEIPALAISSTDCRQRAEQSRPLWYLMPDGVVQYVSKCRLYCGACDAGARSTTSLAAGNGL,seq_d629dc464543a0d7,phenylpyruvate +fold5_WT_idx010179,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MLESANQIIQTIEAAGGEAYIVGGAVRDMLLKREPGDYDLATSLLPEAVMHLFPVVIPTGLDHGTVTVVLDHVPFEVTTFRSESTYSDRRRPDEVTLGVSLEEDLTRRDFTINAMALKPTGLVDLFGGQADLATKVVRTVGRAEDRFDEDALRMIRAFRFMSQLEFTLDPETERAIENKKQHLSSVAVERIAIEFEKLLLGPGRKAALAAMRRTGIGHYMPHMNDVILHQLMLLPFNGVSPDDVWTLVLVAGLHPESLRAWKRSKKQEGRAKTFAPLVHEQTLSDWQRYRLSDEELDHLNQMTGYRHEGRASLPIRRLQDLTVNGRDMMDLGLRKHQIKEALHHLEQQVVHRQLDNEREILLKEVMNWKNQHGTGSSRH,seq_7a7b284d7483b481,3-dehydroquinate +fold5_WT_idx010229,test,C[C@@H]1N=C(O)N[C@@H]1CCCCCC(=O)O,MTQAATRPTNDAGQDGGNNSDILVVARQQVLQRGEGLNQDQVLAVLQLPDDRLEELLALAHEVRMRWCGPEVEVEGIISLKTGGCPEDCHFCSQSGLFASPVRSAWLDIPSLVEAAKQTAKSGATEFCIVAAVRGPDERLMAQVAAGIEAIRNEVEINIACSLGMLTAEQVDQLAARGVHRYNHNLETARSFFANVVTTHTWEERWQTLSMVRDAGMEVCCGGILGMGETLQQRAEFAAELAELGPDEVPLNFLNPRPGTPFADLEVMPVGDALKAVAAFRLALPRTMLRFAGGREITLGDLGAKRGILGGINAVIVGNYLTTLGRPAEADLELLDELQMPLKALNASL,seq_04359069b0bdd010,shikimate +fold5_WT_idx010488,test,CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCC,MKLRRTATYVTSLLAAVTLALTGASAAAAADAQAAGGYVALGDSYSSGVGAGSYDSGSGDCRRTPKAYPALWAAANSPASFDFVACSGAVTSDVLNKQMGPLNSSTSLVSLTIGGNDAGFADVMTTCVLQSEANCIARVNTAKAFVESTLPGRLDSVYSQVRAKAPSANVVVLGYPRFYKLNGTCVAGLTEGERTAINGAADLLNSVISKRAADHGYAYGDIAAAFTGHEICSGDSWLHSVKWTGINDSYHPTAAGQSGGYLPVLNSKA,seq_3309c7332b56ff48,(s)-malate +fold5_WT_idx010518,test,CC(=O)Oc1ccc2c(C)cc(=O)oc2c1,MILRILNLVMLAILARTTFAQLQQVTNFGPNPTNVGIYAYRPSGLPANPALIVAMHYCTGTAQAYYSGTRYATLANTYKFIVIYPNAPDSGGCWDVHTNATLTHDAGGDSLGIASAIRYAINTWGVDRNRVFATGTSSGAMMTNVLAGAYPDLIKAGAAFAGVPYGCFAGPGMWNSQCAQGQLTKTAQQWGDQVRSGYPGYTGSRPKMQIWHGTRDETLNYNNFDEAIKQWTNIFGYSTTATQVQQNSPLSGWTRSTYGPNFQAISAANVPHNIPVQENDVLNWFGITGGGPTTTTTTTGPTQPPTTTTPGGPLQTQWGQCGGIGWTGPTACQPPFTCQYTNDWYSQCR,seq_9c3318c59800ac77,d-galactose +fold5_WT_idx010640,test,CCCC(=O)Oc1ccc([N+](=O)[O-])cc1,MPSGENQFYVDKPSRGENYGAYVADELVEFTRKMFPLSYKKEDTFIAGLSMGGYGALINGLKYHETFSHIGAFSPGLMIDDIASRSELLSVTGWSMDFYGNSFGGIDTIKNSDKDYYYLIDQLLENKKEIPKIYLPIGTDDFLLESVRGFKSFVDKREVPLTYIEDDGGHEWDFWDKYVKNFLEWLPLEEKGNYLNSGNVAEHGFRDADAQKAQAALVAWFEETLKK,seq_0cb6cd020c95fc06,nad+ +fold5_WT_idx010724,test,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,MGFLRNRIVGITLAGAVALGSAGTGSAAMETAKKKEEPKVKNVIMMVMDGTSSSAPTLARWYKGEPLAMDQIVSGGVRTYSAESAITDSAPAATAMATGRKSNSSYIGVLPSKVNTPGVEKVREKDHYRPVANVLEGAKQKGKATGIIATSEIQHATPAGYSGHHKDRNNFEVLGEQQVYQNMDVVLGGGKESLQPGTKDKSREDGEDLVKVLKDKKYDFVETKDQLLKSKSKKIWGAFSQRDLAYDMDRRATHPEQPTIAEMTKKSIQTLSKDKDGFFLFVEGSKPDWAAHQNDPIGMISDVLAFDNAVKEALDFAKKDKHTMVIAVSDHGNSGISIGNSNTTKGYDTTPVSAYVDPLKKAKMTVEGATGKLKDDLSNIEEAAKLYGLDDLTPAEKEQLKSVKNKKEAASLFTKLLSNRANIGFTTGGHTGEDVFLYSYGPEKPQGLVENTDIAKTMAKAMGFNLDKLTNELFIEAKQAFKKAGASVTIDQKDPANPVLVAARKKAKAEMPVNKNIIRINGKEYELDSVIVESNGSFYVPKEAVQLFKKYAR,seq_4fed8ad0a08da007,"5beta-androstane-3beta,17beta-diol" +fold5_WT_idx010725,test,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,MPHQNRQGRWCRKGWAVVALTGSMSWMPLANAAEIKNVILMIGDGMGPQQVGMLETYANRAPDSIYQGRSTALYQLAKEGVVGASLTHPEDAVVVDSACSATQLSTGIFTGGEVIGIDSEGNRVETVLELAKRVGKATGLVSDTRLTHATPAAFAAHQPHRSLENAIAEDMLMTGPDVMLSGGLRHFVPYSVSEPGESAGSVETLMQGAWSPTSKRKDERNLLQEAADQGYGLAFTRDQMAALNGTKVLGLFANSGMADGISFRDSHDDPQRQQPTLHEMTQKALSMLEQDDDGFFLMVEGGQIDWAAHSNDAGTMLNELIKFDEAVQGVFDWARDRDDTIILVTADHETGAFGFSYSSANLPAAQKKSGPAFADQDYAPNFNFGDFSILDSLYEQKQTYYELLSDFEALPQGERTPARLMAAVNGNSDFQITEAQAAEVLANKPNPYHVDGHSYLGVSEVPAVHDFDAFFPYNDRGNLLARALATQQNTVWGTGTHTHTPVNVFAWGPANDILPVSSILHHSEIGQYLKTVVAK,seq_0e7d6f85d878716b,5beta-dihydrotestosterone +fold5_WT_idx010751,test,N[C@H](COP(=O)(O)O)Cc1cnc[nH]1,MKKLDYHFHSHFSADSEELPRKHVTEAIAHGLEEICFTEHRDFYFPGMDFSLNLPEYFQEINRLQAEFKDKIKIKIGLEMGIDLRFKSEINQFIDSAPFDFVIASVHEIGDIEVYDGTEFYLQKIKEEAQREYLLACLDVVQNFENYNSFGHLDYVARYGPYTDKSIKFAENREILFEILRALASKEKALEINTRLFDDPKTEQFYSDLLINFKKLGGKFITLGTDSHIAKRDWLSIHKARTLIKKAGFHELATFSGMKIDKNKKSIKE,seq_149449d0a1c56d2b,nad+ +fold5_WT_idx010802,test,O=C(O)C1(O)C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@H](O)COP(=O)(O)O)O1,MQQKLENIKFVITDVDGVLTDGQLHYDANGEAIKSFHVRDGLGIKMLMDADIQVAVLSGRDSPILRRRIADLGIKLFFLGKLEKETACFDLMKQAGVTAEQTAYIGDDSVDLPAFAACGTSFAVADAPIYVKNAVDHVLSTHGGKGAFREMSDMILQAQGKSSVFDTAQGFLKSVKSMGQ,seq_0a53934b096d842d,glyoxylate +fold5_WT_idx010811,test,Cc1cc(=O)oc2c(F)c(OP(=O)(O)O)c(F)cc12,MPPSPLDDRVVVALSRPVRPQDLNLCLDSSYLGSANPGSNSHPPVIATTVVSLKAANLTYMPSSSGSARSLNCGCSSASCCTVATYDKDNQAQTQAIAAGTTTTAIGTSTTCPANQMVNNNENTGSLSPSSGVGSPVSGTPKQLASIKIIYPNDLAKKMTKCSKSHLPSQGPVIIDCRPFMEYNKSHIQGAVHINCADKISRRRLQQGKITVLDLISCREGKDSFKRIFSKEIIVYDENTNEPSRVMPSQPLHIVLESLKREGKEPLVLKGGLSSFKQNHENLCDNSLQLQECREVGGGASAASSLLPQPIPTTPDIENAELTPILPFLFLGNEQDAQDLDTMQRLNIGYVINVTTHLPLYHYEKGLFNYKRLPATDSNKQNLRQYFEEAFEFIEEAHQCGKGLLIHCQAGVSRSATIVIAYLMKHTRMTMTDAYKFVKGKRPIISPNLNFMGQLLEFEEDLNNGVTPRILTPKLMGVETVV,seq_07e6efb399c7bb5c,nadh +fold5_WT_idx010869,test,N[C@H]1[C@H](O)[C@@H](COP(=O)(O)O)OC(O)[C@@H]1O,MLLSKKSEYKTLSTVEHPQYIVFCDFDETYFPHTIDEQKQQDIYELEDYLEQKSKDGELIIGWVTGSSIESILDKMGRGKFRYFPHFIASDLGTEITYFSEHNFGQQDNKWNSRINEGFSKEKVEKLVKQLHENHNILLNPQTQLGKSRYKHNFYYQEQDEINDKKNLLAIEKICEEYGVSVNINRCNPLAGDPEDSYDVDFIPIGTGKNEIVTFMLEKYNLNTERAIAFGDSGNDVRMLQTVGNGYLLKNATQEAKNLHNLITDSEYSKGITNTLKKLIGS,seq_8e05e6865f2072e5,nadph +fold5_WT_idx010919,test,O=[N+]([O-])c1ccc(OS(=O)(=O)O)cc1,MQKISIIFNLFLSLGCLAFTFNGSASETKNEWITLGTMAGPIPNAKHSQPANAMLVNGNTYVVDAGDGTAGQLAKVGLDIKNVDAVFLSHLHFDHTGGLPAILSLRWQTSARNELVVYGPPGTQQTVDGIFEYMTYGTLGHYGVPGQVPAPANTNIKVVEVEDGTQLKLPDFTVDVIRNSHYSWPKGSEEWKKFQALSFKFSLQDYTVVYTGDTGPSSAVEKLSSGVDLLVSEMMDIDHTVNMIKETNPQMPKGKFIGIHKHLSKHHLSPKQVGELAKAANVGSLVITHMAPGLDTQAEIDFYTKQVASEYKGPISVAQDLNRYELKR,seq_1c8c30c2b057a0b9,3-phosphohydroxypyruvate +fold5_WT_idx010927,test,CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl,MQPKIYWIDNLRGIACLMVVMIHTTTWYVTNAHSVSPVTWDIANVLNSASRVSVPLFFMISGYLFFGERSAQPRHFLRIGLCLIFYSAIALLYIALFTSINMELALKNLLQKPVFYHLWFFFAIAVIYLVSPLIQVKNVGGKMLLVLMAVIGIIANPNTVPQKIDGFEWLPINLYINGDTFYYILYGMLGRAIGMMDTQHKALSWVSAALFATGVFIISRGTLYELQWRGNFADTWYLYCGPMVFICAIALLTLVKNTLDTRTIRGLGLISRHSLGIYGFHALIIHALRTRGIELKNWPILDIIWIFCATLAASLLLSMLVQRIDRNRLVS,seq_9ea60071b4ea84cb,nad+ +fold5_WT_idx011003,test,NC1C(O)O[C@H](CO)C(O[C@@H]2O[C@H](CO)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@H](O)C2N)C1O,MRYLATAAVLAGAGLASAYSVPANLQQIYNKHKTGTCQNKLQDGFSDGISGPGTSAYCGDIQGAIFLHSSANGGQYDNMDIDCDGANNSGGDCANDPSGQSMTAFMDTVKQYGISDLDANIHPYVVFGNSGSSPTFDPQQYGMQPLSVMAVVCNNQLFYGVWGDTNGDIATGEASISLAKLCFPNDGITGDNGHDQDDVLYIGFTGQDTVPGASAAWTASDTSTFEESIKGLGDRLVAKLSA,seq_ab5fc15dcf41f1e0,d-mannitol +fold5_WT_idx011031,test,COc1cc2c(=O)c(-c3cc4c(cc3OC)OCO4)coc2cc1O[C@@H]1O[C@@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,MHAMTFKAILLLGLLALVSTSASIAFAKEVRATITEVPPFNRNSFPSDFIFGTAASSYQYEGEGRVPSIWDNFTHQYPEKIADGSNGDVAVDQFHHYKEDVAIMKYMNLDAYRLSISWPRILPTGRASGGINSTGVDYYNRLINELLANDITPFVTIFHWDLPQALEDEYGGFLNHTIVNDFRDYADLCFNLFGDRVKHWITVNEPSIFTMNGYAYGIFAPGRCSPSYNPTCTGGDAGTEPDLVAHNLILSHAATVQVYKKKYQEHQNGIIGISLQIIWAVPLSNSTSDQKAAQRYLDFTGGWFLDPLTAGQYPESMQYLVGDRLPKFTTDEAKLVKGSFDFVGINYYTSSYLTSSDASTCCPPSYLTDSQVTFSSQRNGVFIGPVTPSGWMCIYPKGLRDLLLYIKEKYNNPLVYITENGMDELDDPSQSLEESLIDTYRIDSYYRHLFYVRSAIGSGANVKGFFAWSLLDNFEWNEGFTSRFGLNFVNYTTLTRYHKLSATWFKYFLARDQEIAKLDISAPKARWSSSTMIKEEKRKPKWAIQAF,seq_a171d2329acb0ebe,benzyl alcohol +fold5_WT_idx011198,test,O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,MDSNGYLVVGVVAFALPCSFRVSLTDSVPLFSPVHDAASLTRNSFPAGFIFGAGSSAYQFEGAAKEGGRGPSIWDTFTHNHPEKIRDGANGDVAVDQYHRYKEDVKIMKDMNLDSYRFSISWPRILPKGKLSGGVNQEGINYYNNLINELLANGVLPYATLFHWDLPQALEDEYGGFLSSHIVDDFQDYADLCFKEFGDRVKFWTTLNEPWLFSQGGYATGATAPGRCTGPQCLGGDAGTEPYIVTHNQILAHAAAVHVYKTKYQAHQKGKIGITLVSNWFIPLAENSTSDIKAARRAIDFQYGWYMEPLTKGEYPKNMRALVGSRLPKFTKWQAKLVNGSFDFIGLNYYSSGYINGVPPSNDKPNFLTDSRTNTSFERNGRPLGLRAASVWIYFYPRGLLDLLLYTKEKYNNPLIYITENGMNEFNDPTLSVEEALMDIYRIDYYYRHFFYLRSAIKAGANVKGFFAWSFLDCNEWFAGFTVRFGLNFVDYKDGLKRYPKLFAQWYKNFLKRN,seq_6df4cc969372be91,d-sorbose +fold5_WT_idx011243,test,OC[C@H]1O[C@@](CO)(OC[C@@]2(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O,MISPLLKTLPLLAAVYAAELDLPNLSALNKRQDNSSASTECSLDQTVAPGNLTLCGNATLFTTFRPKARFIAPEGWMNDPMGLYQRADGSIHAGYQSHPKHIQWGNISQGAAYSSDFTSWTDFNGSEGYKTIWPSQIYDIRGVFDGSIIKEGIDGYPTILYTSTSFGPLGATLNEAEGTETQSLAYTTDDGASWIKLGYGAGQNPVIYEWPETNLTGFRDPYVFQSPRLEALLANTTSITNATGDHFATISGGVHGDGARLFLYRQHTTGEFIKWTYLGPLVTTGYKESYGEWSGNYGINFETAGVTRLNPAGAAWDNGSDTTAVDFVTFGTEQGRADHQNHWPLWAAVDYEVRDNGSIEAVIAYSGVQDWGRSYAYASFPVEGYRQVSVGWIYEDDDNVILAKQFGYQGAFTLFRDLFVKVVENVSPSTPGLFEQASWSTKNSTDGMSVTVTTLGQRVVPETLAAYKGNSTVSTLAPVMLNESAAAYTPFSSQPTDRFYALTGSFEFGLNTTAKAGFRVLASEEEYTDIWFDPASENLTVVRTASSLIKSFGNDTELAKVKLYEIVGAESKTLNLTVFVDGSVIEIYANDEVALSTRAYPWLANSTGAGLLADGTTAGDVVGVSGLELWDGLVDAWPARPANTSQGLVWDGPTAAMYGLFAGY,seq_3166ea6f1ccda147,pyruvate +fold5_WT_idx011307,test,OC[C@H]1O[C@@H](OC2[C@@H](CO)O[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,ASSFEWFGSNESGAEFGSGNIPGVEGTDYTFPNTTAIQILIDAGMNIFRVPFLMERMIPTEMTGSLDTAYFEGYSEVINYITGKGAHAVVDPHNFGRYYGTPISSTSDFQTFWSTLASQFKSNDLVIFDTNNEYHDMDESVVVALNQAAIDGIRDAGATTQYIFVEGNAYSGAWTWTTYNTAMVNLTDPSDLIVYEMHQYLDSDGSGTSDQCVSSTVGQERVVDATTWLQSNGKLGILGEFAGGANSVCEEAVEGMLDYLAENSDVWLGASWWSAGPWWQDYIYSMEPPNGIAYESYLSILETYF,seq_38589386c1334016,h2o2 +fold5_WT_idx011331,test,CC(O)=N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O,MKVRAIKSFLATTMAMTFLVSMGQGSILTKANTINNMKYVTEAFGAIPTEEQVSYQKEELTAFIHFGVNTFTGREWGDGTENPEIFNPTNLDADQWVKTLADAGFGRVILTAKHHDGFCLWDSAYTKHDVASSPWKNGKGDVVKEVSEACAKYNIKFGVYLSPWDQNSEHYGEGNGGDYNEFYMNQLRELLTNYGPIAEVWMDGAKGSNVKQEYNFEEWFALIKELQPECLIFSPQGPDIRWIGNEKGYAGEPCWSTIDIEKMKERENPTYLNNGEEGGSDWVVGESDVSIRPGWFYHESQDNEVKSLEKMMDIYFKSIGRNSVLLLNVPPNKEGKLHENDVNRLKEFGETIKELFNDDLALNKEVIVDSFANRDETYGANKIVDGDYDTYWAPDNSSKTGTIEIDLGGSKEFDVISLQEYIPLGQRVSSFNIEVLQGENWNKVYEGKTIGYKRLIRISPTKGEKIRINITGSLEVPLINNVGVYKQPISIELPSGPPAGLKVLNDDNKGNELEQFNFSDGWVYETIHGENDLGGDAHYTSKTNATVNIKFNGTKFFLSGTKDSGHGIMEISIDGENPVEVDLYSPNRKCKEIVFESEDLSDGEHEVTVKCTGRKNSSSRGTAAHIDGAYVLDNGGKGMVEFEKVGYEVSENIGTATFKVIRKGGSNGKLEVNYDTLAGTALNGVDYQTWSGTLAFNEGETEKTFDITIIDDKEKEEPKEFYLKLSDPIGGILGFNSRATVTINDDEQIKIETKDTGDGLHQFNFSGGWNKETDGAWTNNMNSTFSIKFRGKQISLIGAKDPNHGIYEISIDGGEFVEVDAYAESRVTNQVIYESEVLTSGEHILNFRLKGENPHGGRADGQLNYALVDTSEDNLVEPEMPTTDLNKDGKVDIGDLSLASKHYGENIKEYDINGDGVIDEFELNSITNDILK,seq_2a512ed3de5acdb8,reactive blue 5 +fold5_WT_idx011399,test,OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,MRIVNKKIIFFGDFGIDDAVALIYANKTCKLDILGIVAEYGNVSRDIVTENVYFLERYYATQVKIIEGASRPMTAEEPLFFPEIHGDHGLGPIIPPEMRICKRENFCELIKLIEPCPEDIIIVATGRLTTLATLFLLYPNIMDRICSYYIMGGAFLFPGNVTPVSEANFYGDPIAVNIVMKYAKNASIYPLNVTQGALITPEMANIIDKQGTGQAKLIKPMIDFYYENFYKKEYPGIGGSPIHDLLPFISFINDSIFEYKKSAVWISTTNDVTRGQSVADFRKIAEPTRFDDRPIQRIAVGFNYAAFKEEFMRTILKPDCP,seq_9af7581181ea80e6,3-methylcatechol +fold5_WT_idx011527,test,N=C(N)NCCC[C@H](N=C(O)[C@H](Cc1ccccc1)N=C(O)[C@@H]1CCCN1C(=O)[C@H](CO)N=C(O)[C@H](Cc1ccccc1)N=C(O)CN=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)C(=O)O,MSDLLSVFLHLLLLFKLVAPVTFRHHRYDDLVRTLYKVQNECPGITRVYSIGRSVEGRHLYVLEFSDHPGIHEPLEPEVKYVGNMHGNEALGRELMLQLSEFLCEEFRNRNQRIVQLIQDTRIHILPSMNPDGYEVAAAQGPNKPGYLVGRNNANGVDLNRNFPDLNTYIYYNEKYGGPNHHLPLPDNWKSQVEPETRAVIRWMHSFNFVLSANLHGGAVVANYPYDKSFEHRVRGVRRTASTPTPDDKLFQKLAKVYSYAHGWMFQGWNCGDYFPDGITNGASWYSLSKGMQDFNYLHTNCFEITLELSCDKFPPEEELQREWLGNREALIQFLEQVHQGIKGMVLDENYNNLANAVISVSGINHDVTSGDHGDYFRLLLPGIYTVSATAPGYDPETVTVTVGPAEPTLVNFHLKRSIPQVSPVRRAPSRRHGVRAKVQPQARKKEMEMRQLQRGPA,seq_1f8049b98e080cf7,2-chloro-6-methylhydroquinone +fold5_WT_idx011544,test,Cc1c(C(O)=N[C@H](C(O)=N[C@H](C)[C@@H](O)[C@H](C)C(O)=N[C@H](C(O)=NCCc2nc(-c3nc(C(O)=NCCC[S+](C)C)cs3)cs2)[C@@H](C)O)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](OC(=N)O)[C@@H]2O)c2cnc[nH]2)nc([C@H](CC(=N)O)NC[C@H](N)C(=N)O)[nH]c1=N,MSSSGLNSEKVAALIQKLNSDPQFVLAQNVGTTHDLLDICLKRATVQRAQHVFQHAVPQEGKPITNQKSSGRCWIFSCLNVMRLPFMKKLNIEEFEFSQSYLFFWDKVERCYFFLSAFVDTAQRKEPEDGRLVQFLLMNPANDGGQWDMLVNIVEKYGVIPKKCFPESYTTEATRRMNDILNHKMREFCIRLRNLVHSGATKGEISATQDVMMEEIFRVVCICLGNPPETFTWEYRDKDKNYQKIGPITPLEFYREHVKPLFNMEDKICLVNDPRPQHKYNKLYTVEYLSNMVGGRKTLYNNQPIDFLKKMVAASIKDGEAVWFGCDVGKHFNSKLGLSDMNLYDHELVFGVSLKNMNKAERLTFGESLMTHAMTFTAVSEKDDQDGAFTKWRVENSWGEDHGHKGYLCMTDEWFSEYVYEVVVDRKHVPEEVLAVLEQEPIILPAWDPMGALAE,seq_4c70efeb70c2f357,"(3,5-dihydroxyphenyl)acetyl-coa" +fold5_WT_idx011545,test,Cc1c(C(O)=N[C@H](C(O)=N[C@H](C)[C@@H](O)[C@H](C)C(O)=N[C@H](C(O)=NCCc2nc(-c3nc(C(O)=NCCCCNC(=N)N)cs3)cs2)[C@@H](C)O)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](OC(=N)O)[C@@H]2O)c2cnc[nH]2)nc([C@H](CC(=N)O)NC[C@H](N)C(=N)O)[nH]c1=N,MSSSGLNSEKVAALIQKLNSDPQFVLAQNVGTTHDLLDICLKRATVQRAQHVFQHAVPQEGKPITNQKSSGRCWIFSCLNVMRLPFMKKLNIEEFEFSQSYLFFWDKVERCYFFLSAFVDTAQRKEPEDGRLVQFLLMNPANDGGQWDMLVNIVEKYGVIPKKCFPESYTTEATRRMNDILNHKMREFCIRLRNLVHSGATKGEISATQDVMMEEIFRVVCICLGNPPETFTWEYRDKDKNYQKIGPITPLEFYREHVKPLFNMEDKICLVNDPRPQHKYNKLYTVEYLSNMVGGRKTLYNNQPIDFLKKMVAASIKDGEAVWFGCDVGKHFNSKLGLSDMNLYDHELVFGVSLKNMNKAERLTFGESLMTHAMTFTAVSEKDDQDGAFTKWRVENSWGEDHGHKGYLCMTDEWFSEYVYEVVVDRKHVPEEVLAVLEQEPIILPAWDPMGALAE,seq_4c70efeb70c2f357,phenylacetyl-coa +fold5_WT_idx011549,test,C[C@H](N)C(O)=N[C@@H](C)C(O)=N[C@@H](C)C(O)=N[C@@H](C)C(=O)O,MKKVSTLDLLFVAIMGVSPAAFAADLIDVSKLPSKAAQGAPGPVTLQAAVGAGGADELKAIRSTTLPNGKQVTRYEQFHNGVRVVGEAITEVKGPGKSVAAQRSGHFVANIAADLPGSTTAAVSAEQVLAQAKSLKAQGRKTENDKVELVIRLGENNIAQLVYNVSYLIPGEGLSRPHFVIDAKTGEVLDQWEGLAHAEAGGPGGNQKIGKYTYGSDYGPLIVNDRCEMDDGNVITVDMNSSTDDSKTTPFRFACPTNTYKQVNGAYSPLNDAHFFGGVVFKLYRDWFGTSPLTHKLYMKVHYGRSVENAYWDGTAMLFGDGATMFYPLVSLDVAAHEVSHGFTEQNSGLIYRGQSGGMNEAFSDMAGEAAEFYMRGKNDFLIGYDIKKGSGALRYMDQPSRDGRSIDNASQYYNGIDVHHSSGVYNRAFYLLANSPGWDTRKAFEVFVDANRYYWTATSNYNSGACGVIRSAQNRNYSAADVTRAFSTVGVTCPSAL,seq_90220e5ce76fc346,isoeugenol +fold5_WT_idx011610,test,CC(=O)C=O,MTTVMNDKHPTPDPAEDNAFFPSAYSLSQFTASKSDLSGAHYPTPYQGGRWKILVVGADERYLMMDNGTFFSTGNHPVETLLPMYHLDKAGFSFDIATLSGNPVKFEWWAMPREDQEVNGLYSKYQSSFRQPLKLSDVIETALGEDSDYIGVFIPGGHGALMGLPDSQEVKAVLQWAMKQNKFIISLCHGPAAFLAVGDDPLFAGYKIVAFPDEMDAQTPSIGYMPGHLTWKFGEQLQAIGFELLNTGISGQVFQDRKMLTGDSPLAGNALGQLAAKALLAEVEQK,seq_ce66fcb3e6ea3337,scopoletin +fold5_WT_idx011664,test,CC(O)=N[C@@H](CCCN)C(=O)O,MASSSKALIESIGSLDKDSYVSLLSKLIGESKFVQNNPPELIPQEDLIVKHVLDSLRPYSTETGGGPLVINHVAYHSGRGNLIVEYPGSVPGKILSFVGMHMDVVTANPDDWEFDPFSLSIDGDKLRGRGTTDCLGHVALVTELMKKLGQAKPALKSTVVAVFIASEENSSIPGVGVDMLVKDKLLDKLKSGPLYWIDTADKQPCVGTGGMIPWKLQFTGKLFHSGLAHKAINAMELAMEGLKEIQARFYRDFPPHPQEEVYGFATPSTMKPTQWCYPAGGINQIPGECTVSGDVRLTPFYDVKEVITKLQEYVDDINGNIERLETRGPVSKYVLPDENLRGRLTLSFDEASAGVACNLDSPGFHVLCKATEEVVGHVKPYSITGTLPLIRDLQDEGFDVQTSGYGLMATYHAKNEYCLLTDMCQGFDVFIRIISQLEQV,seq_91d1f1fff10f4a4e,l-ornithine +fold5_WT_idx011749,test,NC(CCSCC(N)C(=O)O)C(=O)O,MALPSAFLNPFVPSPVTANPRTKFARVGKGFNVSCLIKTEQTKSAVTETGVSPATKEVNEPSLSTVLVNYSADWDPYNATSTPIYQTATFKMKSATEFGEYYYSRNANPTRHTLEALLAQIDNAKFAYCFSSGMTALTSVCELVSPGDEIVTVEDIYGGSYNFINNLIGRKEGIVVKHVNTSDLDEVKRNMSNKTKLVWLESPSNPQLRVSDIRSIAKIAHAYGAILFIDNSVMSPVLSNPLDLGADIVMHSATKFIAGNSSCIGGSIATNNEELGNKIHSFQKATGCALSPKDSWICLEGIKTMALRVQEKQRNAQLIAEFLASHPKVTEISYPGLQSDPGYELHNSQSKGPGSVISFKTGSLPLSKQIVEDTKYFSMTVSFGGVGSCICLPWYTSHSSIPDSQKLKVGLTRDLVRLSVGIEDVEDLVMDLQNVLSIQPQF,seq_cc49e19cab7247df,"3,17-dihydroxy-9,10-seconandrost-1,3,5(10)-triene-9-one" +fold5_WT_idx012207,test,NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1N=CO,MRYVGRTLGIGLNNGKPFAFYLLCSRSFPNRRAVVKGNGVYILNQTETENPYVSYPVVRLMEDYAVVTNGLHTDFIAQALEWERPRKALVHVLDALDYERDDYSTPRIAGIIQHGGRRGWLGFVGRDMLWMRELELEEGKAFLTATYNMEGFESIELAFSTPEELAEKVMELPFEHKVLAIGIVENEKGWELSFTPSL,seq_b6f1c4c18e068b36,nadp+ +fold5_WT_idx012211,test,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MNAIADVQSSRDLRNLPINQVGIKDLRFPITLKTAEGTQSTVARLTMTVYLPAEQKGTHMSRFVALMEQHTEVLDFAQLHRLTAEMVALLDSRAGKISVSFPFFRKKTAPVSGIRSLLDYDVSLTGEMKDGAYGHSMKVMIPVTSLCPCSKEISQYGAHNQRSHVTVSLTSDAEVGIEEVIDYVETQASCQLYGLLKRPDEKYVTEKAYENPKFVEDMVRDVATSLIADKRIKSFVVESENFESIHNHSAYAYIAYP,seq_f4b1121c7f301d29,acetyl-coa +fold5_WT_idx012212,test,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MYKYTSINKSDKIYETHNMEEKKKKGNNNNFSGLLNNEIDDNNKKEKLKNSISKMYSNHKNRENFNECEKEDLVVIDEKDNNKKKKKNMTNTFEQDNNYNMNDNKRLGSFFKINDKCESINENVNNINKQSLKDSILFDNINEKEYFNETKEENKEGNKSNDIEKINCMKVKKKTVKKNKKKINKIINNKNKISKSNDIEEQIINISKHIYKILNISKLPKCDILKRTNRRYAETFLYLTNGYNLDIEQIIKRSLYKRMYKNNSIIKVTGIHIYSLCKHHLLPFEGTCDIEYIPNKYIIGLSKFSRIVDVFSRRLQLQEDLTNDICNALKKYLKPLYIKVSIVAKHLCINMRGVKEHDAKTITYASYKAEKENPTVHSLNIDSSVENLN,seq_732b25c4ebdd5fc1,butanoyl-coa +fold5_WT_idx012304,test,O=P([O-])([O-])OP(=O)([O-])[O-],MSKKIHVVGHRNPDTDSICAAIAYARLKQRLGMDHVIPYRAGKINRETEFVLNAFGVEAPELLKDLHLRVKDMLNGPIPAVKPRTSLLEAWKIMKESNQKTLPVVDHTEQMIGMITVGDLSGSYIESMADHELESLHIPVENVIRTLNGRLLVGSAEQDLKGNVYVGAMRHETLEAYVGNGNIVLMGDRQTAQESVLRQGVSALILTGGATLAPELEDLARQQNCVVISVPYDTFTAARLLPMTAPVQNAMKTEGIVAFNEDDLISEVKEKMLETRFRNYPVLDEQGKVVGLISRYHLLSLSRKQVILVDHNEFGQAVVGTDQAQILEVVDHHRVGGIQTGEPILFRNEPVGSTCTIVAKCYRDWDVVPEKAIAGIMLGAILSDTVIFKSPTCTEIDRENATYLASIAGVDPKEFGVQMFKAASNLGERQVDELIEEDLKEFTMGELRVGIGQFSVMGLEGLDQLRAELSQRLEEIRGQRAMNYLMLMVTDLLEENTELFISGAKPEEIAKAFDKPLDKESIFLPGVLSRKKQVVPPLSKYFLQ,seq_6e3039e530439db3,caffeoyl aldehyde +fold5_WT_idx012319,test,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MQGRVLANNCKTMSNATERIACIDVGTNTALLLVADLDAAASNIVTVDHRQTIVRLGQNVDEYRMIHPEALDRLIACMTEYRNLCDGLGVQRILAVGTSALRDAANRDEVIAAVKGETGIEIRCISGDEEAALTFFGAVAGLPEVPEPFTVIDIGGGSTEIIMGTVEQVDSAVSINIGSVRMTERFCAAQPPSPEAFEAAKKEINRKLARSLPPFFAGRQQVFGVAGTLTTIAQVCLGDRHFDAAKVQGYRLEYDAVHELLDRLRAMKLNEIVALGIPEGRADVFTMGVLILHQFMRMLGVGSLTVSIQGLRYGVAQQELQKLLMLRNRT,seq_86afcf6c2c209638,prephenate +fold5_WT_idx012488,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MISASRAAAARLVGAAASRGPTAARHQDSWNGLSHEAFRLVSRRDYASEAIKGAVVGIDLGTTNSCVAVMEGKQAKVLENAEGARTTPSVVAFTADGERLVGMPAKRQAVTNPNNTFYATKRLIGRRYDDPEVQKDIKNVPFKIVRASNGDAWVEAHGKLYSPSQIGAFVLMKMKETAENYLGHTAKNAVITVPAYFNDSQRQATKDAGQISGLNVLRVINEPTAAALAYGLDKSEDKVIAVYDLGGGTFDISILEIQKGVFEVKSTNGDTFLGGEDFDQALLRHIVKEFKRETGVDLTKDNMALQRVREAAEKAKCELSSSVQTDINLPYLTMDSSGPKHLNMKLTRAQFEGIVTDLIRRTIAPCQKAMQDAEVSKSDIGEVILVGGMTRMPKVQQTVQDLFGRAPSKAVNPDEAVAIGAAIQGGVLAGDVTDVLLLDVTPLSLGIETLGGVFTKLINRNTTIPTKKSQVFSTAADGQTQVEIKVCQGEREMAGDNKLLGQFTLIGIPPAPRGVPQIEVTFDIDANGIVHVSAKDKGTGREQQIVIQSSGGLSKDDIENMVKNAEKYAEEDRRKKERVEAVNMAEGIIHDTETKMEEFKDQLPADECNKLKEEISKMRELLARKDSETGENIRQAASSLQQASLKLFEMAYKKMASEREGSGSSGTGEQKEDQKEEKQ,seq_c634877932816ff9,pyruvate +fold5_WT_idx012581,test,O=C([O-])Cc1c[nH]c2ccccc12,MEFKKNQTPTWPPTTEEKEESGFIDREVKGQPSTERNKKIKQRYLDARLMLDPEFSILFTKKWRECDGQPVLIRHAKAYAYALENVTPSILPDELIVMQKTRYTRGAPVHLQYSQQFYPIMLSHAESLEDKKIYDIGMGGGRKHVEIKGLKQCGIYAIKDEDVQPLLDACNYWKGKCIDESAEKFINENMPDAETFNNGYKVNMWPLSVVSIMEGRWVPAYDIIVERGLEDVINECKEHIANTLPTTYDVAEKILFWRASIISCEAVINWAKNYAKKAREDADTETDITRKKELLNIAEMLEWVPAKPARNFMEALQSAWIGHIAVGQDCSVVGLSPGRWGQLLYPYYKKDLEKGKLTRAQVIEAMEQIRIKFSGNEYIAPRAWSAMASGNAYQHLVVGGVNKNGLPAENDLEFDILQAGINMQTIQPTLGVQVSSKTSNKLMMKAAECCKSGGGYPAFFNNDVSIQHLLIDESEEDITLEDARDVAIAGCVEIGTQGTSHGITHPAFFNEPKILEIVLNDGVDPRTNVRCYDPLGEIDSYEKLWDAWCKVESKYLKFYMDSWNYTVQMRREINPLVFSSVLMKDCIKTGRPMDENGCRYNKSVTLLNSGMVNVANSFAAIKKCVFEENLFTMDELKQSLKENFGYEKSDNRTSMLEQKRIDMKWAKIHKLCLDAPKFGNDDDYVDSIFVDLWQHYKDVVSKQTTYLGYHWVPAALSISSHGPFGRVCGATPDGRLAGVTLTDGILSATPGTDVNGPIALLNSGIKLDCTDMRSVQLNMKFHPNAVKGTEGSHHLVDLIRGYFSKGGYHIQFNIVDSKMLRDAQAHPENYRDLIVRVAGFSAYWVELGKPIQDEIIARTEYGTSV,seq_41fba5b6e78a9a04,l-lysine +fold5_WT_idx012620,test,N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O,MTPEQFRQYGHQLIDLIADYRQTVGERPVMAQVEPGYLKAALPATAPQQGEPFAAILDDVNNLVMPGLSHWQHPDFYGYFPSNGTLSSVLGDFLSTGLGVLGLSWQSSPALSELEETTLDWLRQLLGLSGQWSGVIQDTASTSTLVALISARERATDYALVRGGLQAEPKPLIVYVSAHAHSSVDKAALLAGFGRDNIRLIPTDERYALRPEALQAAIEQDLAAGNQPCAVVATTGTTTTTALDPLRPVGEIAQANGLWLHVDSAMAGSAMILPECRWMWDGIELADSVVVNAHKWLGVAFDCSIYYVRDPQHLIRVMSTNPSYLQSAVDGEVKNLRDWGIPLGRRFRALKLWFMLRSEGVDALQARLRRDLDNAQWLAGQVEAAAEWEVLAPVQLQTLCIRHRPAGLEGEALDAHTKGWAERLNASGAAYVTPATLDGRWMVRVSIGALPTERGDVQRLWARLQDVIKG,seq_71466a05bbd0eadd,2-phenylethylamine +fold5_WT_idx012628,test,C[C@@](O)(CCOP(=O)(O)OP(=O)(O)O)CC(=O)O,MAAGKNWVLTVTAQTPTNIAVIKYWGKRDEDLILPINDSISVTLDPDHLCTTTSVAVSPAFTHDRMWLNGKEVPLSGVRYQNCLKELRSLANDVEEEEKGIKISKKDWEKLHVHIVSYNNFPTAAGLASSAAGLACLVFSLAKLMNVKEDNSRLSAIARQGSGSACRSLYGGFVKWIMGKEENGSDSIAVQLADEKHWDDLVIIIVVVSSRQKETSSTSGMRETVETSALIQHRAKEVVPKRIIQMEEATKNRDFPAFSRLACADSNQFHAVCLDTLPPIFYMKDTSHRIISCVEKWNRFEGTPQVAYTFDAGPNAVLISHNRKTAAQLLQRLLFYFPPQSEADLNSYVIGDKSILQDAGIQDLKDIEALSPPPEIEDNIPSQKYRGDVSYFICTRPGRGPVVLSDESRSLINPETGLPK,seq_4c65c1512e6991b2,norepinephrine +fold5_WT_idx012729,test,C=C(OP(=O)(O)O)C(=O)O,MSLSESLAKYGITGATNIVHNPSHEELFAAETQASLEGFEKGTVTEMGAVNVMTGVYTGRSPKDKFIVKNEASKEIWWTSDEFKNDNKPVTEEAWAQLKALAGKELSNKPLYVVDLFCGANENTRLKIRFVMEVAWQAHFVTNMFIRPTEEELKGFEPDFVVLNASKAKVENFKELGLNSETAVVFNLAEKMQIILNTWYGGEMKKGMFSMMNFYLPLQGIAAMHCSANTDLEGKNTAIFFGLSGTGKTTLSTDPKRLLIGDDEHGWDDDGVFNFEGGCYAKVINLSKENEPDIWGAIKRNALLENVTVDANGKVDFADKSVTENTRVSYPIFHIKNIVKPVSKAPAAKRVIFLSADAFGVLPPVSILSKEQTKYYFLSGFTAKLAGTERGITEPTPTFSSCFGAAFLTLPPTKYAEVLVKRMEASGAKAYLVNTGWNGTGKRISIKDTRGIIDAILDGSIDTANTATIPYFNFTVPTELKGVDTKILDPRNTYADASEWEVKAKDLAERFQKNFKKFESLGGDLVKAGPQL,seq_79f9051b3d9a1945,nadph +fold5_WT_idx012783,test,O=Cc1ccccc1,MRNPGASFLIKHFLVLSLFLCAGTAHNPPEIVRHIVFNRYKSQLSQKQIDQIIADYGNLQNIAPEMKEWKWGTDLGPAVEDRADGFTHAYESTFHSVADFLNFFYSPPALEFAKEFFPACEKIVVLNYIINETFPYTWALPNKYVVT,seq_37de9143346ab4e4,"5,10-methenyltetrahydrofolate" +fold5_WT_idx012850,test,C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O,MHADLAATTSREDFRLLAAEHRVVPVTRKVLADSETPLSAYRKLAANRPGTFLLESAENGRSWSRWSFIGAGAPTALTVREGQAVWLGAVPKDAPTGGDPLRALQVTLELLATADRQSEPGLPPLSGGMVGFFAYDMVRRLERLPERAVDDLCLPDMLLLLATDVAAVDHHEGTITLIANAVNWNGTDERVDWAYDDAVARLDVMTAALGQPLPSTVATFSRPEPRHRAQRTVEEYGAIVEYLVDQIAAGEAFQVVPSQRFEMDTDVDPIDVYRILRVTNPSPYMYLLQVPNSDGAVDFSIVGSSPEALVTVHEGWATTHPIAGTRWRGRTDDEDVLLEKELLADDKERAEHLMLVDLGRNDLGRVCTPGTVRVEDYSHIERYSHVMHLVSTVTGKLGEGRTALDAVTACFPAGTLSGAPKVRAMELIEEVEKTRRGLYGGVVGYLDFAGNADFAIAIRTALMRNGTAYVQAGGGVVADSNGSYEYNEARNKARAVLNAIAAAETLAAPGANRSGC,seq_65470bb3fe1c4c40,nadph +fold5_WT_idx012897,test,O=C=O,MAPLCPSPWLPLLIPAPAPGLTVQLLLSLLLLVPVHPQRLPRMQEDSPLGGGSSGEDDPLGEEDLPSEEDSPREEDPPGEEDLPGEEDLPGEEDLPEVKPKSEEEGSLKLEDLPTVEAPGDPQEPQNNAHRDKEGDDQSHWRYGGDPPWPRVSPACAGRFQSPVDIRPQLAAFCPALRPLELLGFQLPPLPELRLRNNGHSVQLTLPPGLEMALGPGREYRALQLHLHWGAAGRPGSEHTVEGHRFPAEIHVVHLSTAFARVDEALGRPGGLAVLAAFLEEGPEENSAYEQLLSRLEEIAEEGSETQVPGLDISALLPSDFSRYFQYEGSLTTPPCAQGVIWTVFNQTVMLSAKQLHTLSDTLWGPGDSRLQLNFRATQPLNGRVIEASFPAGVDSSPRAAEPVQLNSCLAAGDILALVFGLLFAVTSVAFLVQMRRQHRRGTKGGVSYRPAEVAETGA,seq_9615a726f6c2d0b6,4-nitrotoluene +fold5_WT_idx012914,test,O=C1C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]1O,MKPVIVKNVRIGEGNPKIVVPIVAPTAEDILAEATASQTLDCDLVEWRLDYYENVADFSDVCNLSQQVMERLGQKPLLLTFRTQKEGGEMAFSEENYFALYHELVKKGALDLLDIELFANPLAADTLIHEAKKAGIKIVLCNHDFQKTPSQEEIVARLRQMQMRQADICKIAVMPQDATDVLTLLSATNEMYTHYASVPIVTMSMGQLGMISRVTGQLFGSALTFGSAQQASAPGQLSVQVLRNYLKTFEQNK,seq_fdf21fc17d26f73d,nadph +fold5_WT_idx012957,test,CC(=O)C=O,MTVQTSKNPQVDIAEDNAFFPSEYSLSQYTSPVSDLDGVDYPKPYRGKHKILVIAADERYLPTDNGKLFSTGNHPIETLLPLYHLHAAGFEFEVATISGLMTKFEYWAMPHKDEKVMPFFEQHKSLFRNPKKLADVVASLNADSEYAAIFVPGGHGALIGLPESQDVAAALQWAIKNDRFVISLCHGPAAFLALRHGDNPLNGYSICAFPDAADKQTPEIGYMPGHLTWYFGEELKKMGMNIINDDITGRVHKDRKLLTGDSPFAANALGKLAAQEMLAAYAG,seq_ae049fded6505986,"5,5'-dithio-bis(2-nitrobenzoic acid)" +fold5_WT_idx012968,test,CC=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MAQTFELELPEFEYLTYRVEDGMGIVTISRPQALNALNQDLLIELASVTEVITQDPEVKVAIFTGEGKAFVAGADIAQIASLQDVFAAREFAIMGQSVFNEIAALPVPSIAAINGYALGGGLELALACDLRVASRNAKLGLPEVGLGIIPGFGGTQRLPRLVGRGRALDLIFTGRHVPAEEALGLGLVNRVGEDALQTAKELAAAILKNGPVALALAKEAVGRGENLDLQEALEVEADLFGLACATQDMREGTRAFLEKRPAQFKGE,seq_08b5fa5ac2f566d2,hydrogen peroxide +fold5_WT_idx012997,test,c1ccc2[nH]ccc2c1,MFEKGSLIPYLTAGDPSVEKTLEFLLAVEEFAGLIELGIPFSDPMADGKTIQESHYRALRNGFKLDDTFRILREFRRHSSTPVILMTYYNPVFRTGVKKFLGEAKASGADGILVVDLPVSHAGEFLDAAKEEGLKTVFLAAPNTPDERLREIDKASTGFVYLISLYGTTGARDRLPETAFEFVRRARKICNNKLAVGFGVSRREQVEELLKAGADGVVVGSALIELISRSENPVEELRRKVAELSGYSRAL,seq_af89604217b3a083,glutathione +fold5_WT_idx013013,test,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2[nH]1,MSQTRKKAIITGISGQDGAYLTKLLLDKGYEVTGTYRRTSSVNFWRIAELGVDTHPNLTLVEHDLTDAGSSLRLLERTQPDELYNLAAQSFVGVSFDQPATTAEVTGIGPLNLLEAIRVVSPKTRFYQASTSEMFGKVQAIPQTETTAFYPRSPYGVAKLYAHWMTVNYRESYGLFGSSGILFNHESPLRGREFVTRKITDTVAKIRLGKATKLELGNLDAKRDWGFALEYVEGMWRMLQADEPDTYVLATNRTETVRDFVRMAFAAAGYQIEWTGKGEQERGLDASTGNVLVEVNPKFYRPAEVDLLIGCADKAKSKLGWAPKTTLEQLCQMMVEADLTRNQHHDTF,seq_74387ebd7a5c26d2,sulfite +fold5_WT_idx013015,test,N[C@H](CCC(=O)O)C(=O)O,MTISFLLRSCLRSAVRSLPKAALIRNTSSMTEGLQPASVVVLPRSLAPAFESFCQGNRGPLPLLGQSEAVKTLPQLSAVSDIRTICPQLQKYKFGTCTGILTSLEEHSEQLKEMVTFIIDCSFSIEEALEQAGIPRRDLTGPSHAGAYKTTVPCATIAGFCCPLVVTMRPIPKDKLERLLQATHAIRGQQGQPIHIGDPGLLGIEALSKPDYGSYVECRPEDVPVFWPSPLTSLEAVISCKAPLAFASPPGCMVMVPKDTASSASCLTPEMVPEVHAISKDPLHYSIVSAPAAQKVRELESTIAVDPGNRGIGHLLLKDELLQAALSLSHARSVLVTTGFPTHFNHEPPEETDGPPGAIALAAFLQALGKETAMVVDQRALNLHMRIVEDAIRQGVLKTPIPILTYQGRSMEDARAFLCKDGDPKSPRFDHLVAIERAGRAADGNYYNARKMNIKHLVDPIDDIFLAAQKIPGISSTGVGDGGNELGMGKVKAAVKKHIRNGDVIACDVEADFAVIAGVSNWGGYALACALYILNSCQVHERYLRRATGPSRRAGEQSWIQALPSVAKEEKMLGILVENQVRSGVSGIVGMEVDGLPFHDVHAEMIRKLVGATTVHM,seq_7355da40c0d5607a,sulfite +fold5_WT_idx013090,test,N[C@@H](CCOP(=O)(O)O)C(=O)O,MTVPPTATHQPWPGVIAAYRDRLPVGDDWTPVTLLEGGTPLIAATNLSKQTGCTIHLKVEGLNPTGSFKDRGMTMAVTDALAHGQRAVLCASTGNTSASAAAYAARAGITCAVLIPQGKIAMGKLAQAVMHGAKIIQIDGNFDDCLELARKMAADFPTISLVNSVNPVRIEGQKTAAFEIVDVLGTAPDVHALPVGNAGNITAYWKGYTEYHQLGLIDKLPRMLGTQAAGAAPLVLGEPVSHPETIATAIRIGSPASWTSAVEAQQQSKGRFLAASDEEILAAYHLVARVEGVFVEPASAASIAGLLKAIDDGWVARGSTVVCTVTGNGLKDPDTALKDMPSVSPVPVDPVAVVEKLGLA,seq_feb1101881f3ebd2,"dtdp-3-amino-3,4,6-trideoxy-alpha-d-glucose" +fold5_WT_idx013120,test,CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O,MTDPAVTPLAFSIPQLYCPFPTAIHPEVDTLTRAGMDFMTHHGFCNTEADRLVVANIDAGAIVARWYPNPDFPVDRLQMVTDFLYLYFLIDDLRFEVINSDTGLAGPIALFAQHLDLWEYPQAHRREELDLFHQAIHDLASRMAELTTPTKAARMRRSINGWFLALLREIALFNDDHAVMAEEYLPIRVVTVASRLMIDVNGFICPAEVPGDEWYSLKVQAAAEAAMSVCLYDNELYSAGKEQWLKSRATAHDRRPRNLVALIQAQTGGSTEHALQEVAEYRNRTVCLYLNLRSQLEKTASPALLAYLSVLDGVISGNLDAHATSSRYHNPDGHHPHAIAFTPLRTTDECSARAHTPIAPPIAWWWEQLDQ,seq_62db1e23f4a61396,(r)-reticuline +fold5_WT_idx013125,test,O=C(CO)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MPSTGSTPILAHDVKSPHRGSLALDGGKTGYRVTVHREDRYEIIIGRGTLARLGELLRPVMAANEADSAVIITDNHVGPLYAELVTKRISATGAPVQCIVIPAGEPSKSIAQAHRLWDELRSRSVRRRTFLVALGGGVLCDLVGFVATTYLRGIPYVNVATSLMGQVDGAIGGKVGVDHSTGKNLIGGFYHPDLVVIDPSCLATLPLAEVINGLAEAVKVALIGTPGLFEQLERLPMSTAWPLDQAAPERLIEGLGPIIPAAIGKKLELLAPDPFEQDLRRLLNLGHSVGHGLEAATHFVRYRHGEAVAIGTATVTAISTGLGLTSVDTLRRILRLLQKLRLPVTVPDDLREVVWQHLETARLVRNGRLLLVMPTAIDHSVIIDDITRGQYDAACQLVAQEAPACG,seq_21201eb71a9bb466,s-adenosyl-l-methionine +fold5_WT_idx013291,test,N[C@@H](CCSC[C@H](N)C(=O)O)C(=O)O,MPIKRLDTVVVNTGSQNDQHSASVPPVYLSTTFKVDLNNEDAQNYDYSRSGNPTRSVLQHQIGKLYRVPQENVLAVSSGMTTLDVILRGLVLLNGTDNHTPTIIAGDDLYGGTQRLLNFFKQQSHAVSVHVDTSDFEKFKTVFQSLDKVDCVLLESPTNPLCKVVDIPRILRFVKCISPDTTVVVDNTMMSGLNCNPLQLNPGCDVVYESATKYLNGHHDLMGGVIISKTPEIASKLYFVINSTGAGLSPMDSWLLVRGLKTLGVRLYQQQRNAMILAHWLENSCGFKPTRTNKATKTRFVGLRSNPDFKLHKSFNNGPGAVLSFETGSFEHSKRLVSSKKLSIWAVTVSFGCVNSLLSMPCKMSHASIDPELRKERDFPEDLVRLCCGIENIVDLKKDLLAAMVDADIIEVRENGKYLFNKLNKNLAVNTTIDDLHKPLSIYEEFYNQDLIRKDSELNIKSSKL,seq_2d656cc06092eaaa,salicoyl-coa +fold5_WT_idx013322,test,C[N+](C)(C)[C@@H](Cc1cnc(S(=O)C[C@H](N)C(=O)O)[nH]1)C(=O)O,MMLAQQWRDARPKVAGLHLDSGACSRQSFAVIDATTAHARHEAEVGGYVAAEAATPALDAGRAAVASLIGFAASDVVYTSGSNHAIDLLLSSWPGKRTLACLPGEYGPNLSAMAANGFQVRALPVDDDGRVLVDEASHELSAHPVALVHLTALASHRGIAQPAAELVEACHNAGIPVVIDAAQALGHLDCNVGADAVYSSSRKWLAGPRGVGVLAVRPELAERLQPRIPPSDWPIPMSVLEKLELGEHNAAARVGFSVAVGEHLAAGPTAVRERLAEVGRLSRQVLAEVDGWRVVEPVDQPTAITTLESTDGADPASVRSWLIAERGIVTTACELARAPFEMRTPVLRISPHVDVTVDELEQFAAALREAP,seq_310012b2d8d7142b,cinnamyl alcohol +fold5_WT_idx013453,test,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,MGVPLKKNKLNYSDLNNAFESELHAIADWWVDNTVDEIHGGFVGEMSVDNKVNATADKGIILNTRILWFFSEAALFTGNKRYAQMAERAYYYIVDHFLDTEHGGVFWALDYRGNVVNNRKQVYAQAFAIYGLSAYYRLTKQADVLAQAHAIFELTEANAQDENHQGYLEAFSNTWGRLDDMRLSEKDLNSPKSMNTHLHILEAYTALHIAAPSPKVSAAIKHCLELFDRYIINKANWHLRMFQDMDWEDVSASYSYGHDIECSWLMWEAVESLESEELHAHYKPAVIALAETCLEQGIGRYNEVLDAYNFETQTLVDERVWWVQAEALVGFLNAYHLAGEQRYLDAALNVWEFINSYQKDSVGGEWHWLSRLDLPHTGDCKMGPWKAPYHNGRAMMESIKLVQRIFGNNE,seq_8a0c6214ed554854,isoniazid +fold5_WT_idx013475,test,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O,MGVPLKKNKLNYSDLNNAFESELHAIADWWVDNTVDEIHGGFVGEMSVDNKVNATADKGIILNTRILWFFSEAALFTGNKRYAQMAERAYYYIVDHFLDTEHGGVFWALDYRGNVVNNRKQVYAQAFAIYGLSAYYRLTKQADVLAQAHAIFELTEANAQDENHQGYLEAFSNTWGRLDDMRLSEKDLNSPKSMNTHLHILEAYTALHIAAPSPKVSAAIKHCLELFDRYIINKANWHLRMFQDMDWEDVSASYSYGHDIECSWLMWEAVESLESEELHAHYKPAVIALAETCLEQGIGRYNEVLDAYNFETQTLVDERVWWVQAEALVGFLNAYHLAGEQRYLDAALNVWEFINSYQKDSVGGEWHWLSRLDLPHTGDCKMGPWKAPYHNGRAMMESIKLVQRIFGNNE,seq_8a0c6214ed554854,lauroyl-coa +fold5_WT_idx013620,test,OC1OC[C@H](O)[C@H](O)[C@H]1O,MTKLSFIEQGLRVLDIERQALFDIKQYVDDNFHQACQLMYDCSGRIIIIGMGKSGHIGHKIAATLASTGSPAFFVHPGEASHGDLGMITKNDVVMLISNSGETSEVLNIIPVLKRLGAKIISMTGNTQSTMATLANVHVCIKVEKEACSLGLAPTASTTATLAMGDAMAVALLEARGFTADDFALSHPGGSLGKRLLLTLKDVMHSGVNTPIITTSQTIKDALIEMTAKGLGMTAIVDDNQQLAGLFTDGDLRRILEQRVDIHTTSIDAVMTKSCTTATQDMLAAQALNIMEHKRINGLIIINEHNQPIGALNMQDLLKAGVL,seq_c37133e5f08d79e1,l-gln-l-glu +fold5_WT_idx013778,test,N[C@@H](Cc1ccc(O)cc1)C(=O)O,MGDAPSPEEKLHLITRNLQEVLGEEKLKEILKERELKVYWGTATTGKPHVAYFVPMSKIADFLKAGCEVTILFADLHAYLDNMKAPWELLELRTSYYENVIKAMLESIGVPLEKLKFIKGTDYQLSKEYTLDVYRLSSVVTQHDAKKAGAEVVKQVEHPLLSGLLYPGLQALDEEYLKVDAQFGGVDQRKIFTFAEKYLPALGYSKRVHLMNPMVPGLTGSKMSSSEEESKIDLLDRKEDVKKKLKKAFCEPGNVENNGVLSFIKHVLFPLKSEFVILRDEKWGGNKTYTVYLELEKDFAAEVVHPGDLKNSVEVALNKLLDPIREKFNTPALKKLASAAYPDPPKQKPTAKGPAKNSEPEEIIPSRLDIRVGKIVSVEKHPDADSLYVEKIDVGEAEPRTVVSGLVQFVPKEELQDRLVVVLCNLKPQKMRGVDSQGMLLCASIEGVSRQVEPLDPPEGSAPGERVFVKGYEKGQPDEELKPKKKVFEKLQADFRISEECIAQWKQTNFMTKLGCISCKSLKGGNIS,seq_f7987482f32a1c7d,d-glycerate +fold5_WT_idx014100,test,O=C([O-])CCC(=O)[O-],MNKGENMNLEMWVQNISATFPWYAQLLRDKQADLSRLESLPLITEELLTQHYYHAENSFPGEHHSYLTSGTTSGKRKRIFYSDNDQRIYLQQRMDIIRDFCGEGHTRACADLGTGHAAATAGEIFQAMGCDVELIDFTRPIEQHIEVLNRFKPDIFFTMPMILDSLIATGKLDFQPKRIILLGDVASLNWQNKVADYFHIQPAQVLDLFGSIEIGSIAFYNHAQKRYQFDSYVRPEVVPVQSLYPGAKYGGDGGILLLTSFAREYFPAVRFVTNDLIEGFAQENVGGRTVYTYQRCLGRFAGEFKHGEKINLSDISDALANNLPYHKYDLADHEGGLVIRIAAKSIPTEVIEAIKHDLLARNPDIAQMISSGLVGDIRIQCVDAQEITGNVSKRRY,seq_eca1c04dec5145d0,5-phospho-alpha-d-ribose 1-diphosphate +fold5_WT_idx014149,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MGKRMVVVGGVAGGASAAAKAKRENPELEVVVYEKSGWVSYGACGLPYVLSGEIPRLERLVARTPEEFRKQGVLVHTRHEVVDVDYELRTLTVHDHAEGRTFQDRFDHLVLATGARPSLPPIPGTEQEGVYTLRTMEDGERLLKALPQARRAAILGAGYIGLEAAEAFRKRGLQVTLLEAKDRPLPHWDPEVGALLKEELERHGVEVWTGVKVEAFRGMGRVEAVETSEGVVPADLVLLATGIRPNTELAQAMGVALGPTGAIATDERMRTNLEGVYAAGDVAESFHRVLKRPYWLPLGDVANKHGRTAGSVIAGREARFLGVVGTAIFKAFDLAVATTGLSLEGALKEGFWAKKVFIQSRDGAHYYPGSGPLWVELVYEEGTGRLLGGAVVARGHGALRIDVLAALLHREGSVEDLLALDLAYAPPFSPVWDPLLIAAQQAR,seq_c8986629b32ebfaf,"5,10-dihydrophenazine 1-carboxylate" +fold5_WT_idx014150,test,COC1=C(OC)C(=O)C(CC=C(C)C)=C(C)C1=O,MLVKFRKCGQANIFRSISNVRKIYNVAKNNLKNNKDIERKEKIIILGSGWGGFNFLLNIDFKKYDVTLISPRNYFTFTPLLPCLCSGTLSVNVCTESIRNFLRKKNGYCGNYLQLECTDVFYEDKYINCIDIENNKVKLFYDYLIIAVGAKTNTFNINGVDKYAYFVKDIDDALKIRKKFLDILEKCTLPNISNEEKKKMLHVAVVGGGPTGVEVTAEFADFINKEVKINYKDIFNFISISIIEGGNNLLPTFTQNISDFTKENFHNLNINVLTNYYVIDVDKHSFHIQSSLNKNEKKKLSYGLLIWASGLAQTTLIQKFLKTIPVQANNAILKVDEKLRVIGIPSNNIYAIGDCKKIQPKLLHEHTNEIIKILTGNKLTSEALKLKQSELTKTFPQLSISKWDYEKNKKGEMTPQQFHDYLFEIDKNYKSPTPTAQNAKQEAYYLSNVFNNFIHTNQKFNIPSFIEKWKGSLAYIGNHQVVADLPYYELKGGRFSSTFWKVVYIQLLLSWKSRFHFFIDFIKTKWYGRPFIK,seq_64d6632bec2db094,l-tryptophan +fold5_WT_idx014157,test,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,MVKDTYISSASKTPPMERTVRVTGMTCAMCVKSIETAVGSLEGVEEVRVNLATETAFIRFDEKRIDFETIKRVIEDLGYGVVDEQAAVSAEVEHLSRMKRKLYVAAFAGVLLLFLAHFISLPYEDFVQLLIALPAIFYSGSSIFKAAFSALRRRTLNMDVMYSMGVGAAFLASVLSTAGVLPREYSFYETSVLLLAFLLLGRTLEARAKSRTGEAIKKLVGLQAKTAVVIRDGKEIAVPVEEVAVGDIVIVRPGEKIPVDGVVVEGESYVDESMISGEPVPVLKSKGDEVFGATINNTGVLKIRATRVGGETLLAQIVKLVEDAMGSKPPIQRLADKVVAYFIPTVLLVAISAFIYWYFIAHAPLLFAFTTLIAVLVVACPCAFGLATPTALTVGMGKGAELGILIKNADALEVAEKVTAVIFDKTGTLTKGKPEVTDLVPLNGDERELLRLAAIAERRSEHPIAEAIVKKALEHGIELGEPEKVEVIAGEGVVADGILVGNKRLMEDFGVAVSNEVELALEKLEREAKTAVIVARNGRVEGIIAVSDTLKESAKPAVQELKRMGIKVGMITGDNWRSAEAISRELNLDLVIAEVLPHQKSEEVKKLQAKEVVAFVGDGINDAPALAQADLGIAVGSGSDVAVESGDIVLIRDDLRDVVAAIQLSRKTMSKIKQNIFWALIYNVILIPAAAGLLYPIFGVVFRPEFAGLAMAMSSVSVVANSLLLRNYVPPIRRGGDSVEKIVLELSGLSCHHCVARVKKALEEAGAKVEKVDLNEAVVAGNKEDVDKYIKAVEAAGYQAKLRS,seq_82fea28e76bd9f1a,validamine 7-phosphate +fold5_WT_idx014158,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MVKDTYISSASKTPPMERTVRVTGMTCAMCVKSIETAVGSLEGVEEVRVNLATETAFIRFDEKRIDFETIKRVIEDLGYGVVDEQAAVSAEVEHLSRMKRKLYVAAFAGVLLLFLAHFISLPYEDFVQLLIALPAIFYSGSSIFKAAFSALRRRTLNMDVMYSMGVGAAFLASVLSTAGVLPREYSFYETSVLLLAFLLLGRTLEARAKSRTGEAIKKLVGLQAKTAVVIRDGKEIAVPVEEVAVGDIVIVRPGEKIPVDGVVVEGESYVDESMISGEPVPVLKSKGDEVFGATINNTGVLKIRATRVGGETLLAQIVKLVEDAMGSKPPIQRLADKVVAYFIPTVLLVAISAFIYWYFIAHAPLLFAFTTLIAVLVVACPCAFGLATPTALTVGMGKGAELGILIKNADALEVAEKVTAVIFDKTGTLTKGKPEVTDLVPLNGDERELLRLAAIAERRSEHPIAEAIVKKALEHGIELGEPEKVEVIAGEGVVADGILVGNKRLMEDFGVAVSNEVELALEKLEREAKTAVIVARNGRVEGIIAVSDTLKESAKPAVQELKRMGIKVGMITGDNWRSAEAISRELNLDLVIAEVLPHQKSEEVKKLQAKEVVAFVGDGINDAPALAQADLGIAVGSGSDVAVESGDIVLIRDDLRDVVAAIQLSRKTMSKIKQNIFWALIYNVILIPAAAGLLYPIFGVVFRPEFAGLAMAMSSVSVVANSLLLRNYVPPIRRGGDSVEKIVLELSGLSCHHCVARVKKALEEAGAKVEKVDLNEAVVAGNKEDVDKYIKAVEAAGYQAKLRS,seq_82fea28e76bd9f1a,"2-methyl-1-(2,4,6-trihydroxyphenyl)propan-1-one" diff --git a/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold5_seqid_leq_60/catpred_input_input_output.csv b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold5_seqid_leq_60/catpred_input_input_output.csv new file mode 100644 index 00000000..a51d7917 --- /dev/null +++ b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold5_seqid_leq_60/catpred_input_input_output.csv @@ -0,0 +1,193 @@ +pair_id,split,SMILES,sequence,pdbpath,substrate_name,log10kcat_max,log10kcat_max_mve_uncal_var,log10kcat_max_model_0,log10kcat_max_model_1,log10kcat_max_model_2,log10kcat_max_model_3,log10kcat_max_model_4,log10kcat_max_model_5,log10kcat_max_model_6,log10kcat_max_model_7,log10kcat_max_model_8,log10kcat_max_model_9 +fold5_WT_idx000442,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MPNKITKEALTFDDVSLIPRKSSVLPSEVSLKTQLTKNISLNIPFLSSAMDTVTESQMAIAIAKEGGIGIIHKNMSIEAQRKEIEKVKTYKFQKTINTNGDTNEQKPEIFTAKQHLEKSDAYKNAEHKEDFPNACKDLNNKLRVGAAVSIDIDTIERVEELVKAHVDILVIDSAHGHSTRIIELIKKIKTKYPNLDLIAGNIVTKEAALDLISVGADCLKVGIGPGSICTTRIVAGVGVPQITAICDVYEACNNTNICIIADGGIRFSGDVVKAIAAGADSVMIGNLFAGTKESPSEEIIYNGKKFKSYVGMGSISAMKRGSKSRYFQLENNEPKKLVPEGIEGMVPYSGKLKDILTQLKGGLMSGMGYLGAATISDLKINSKFVKISHSSLKESHPHDVFSIT,seq_d7bc794e5ba5658a,benzyl alcohol,0.2739872654819372,0.07071138399289646,0.6505476992817121,0.4967305608315665,0.3363230971576828,0.34329892388405014,0.38210174869996005,0.2479638850991962,0.03835947753425828,0.36759705574635626,-0.18367427027411554,0.06062447685870487 +fold5_WT_idx000549,test,O=C([O-])C(=O)[C@@H](O)[C@H](O)[C@H](O)CO,MKPSVILYKALPDDLLQRLQEHFTVHQVANLSPQTVEQNAAIFAEAEGLLGSNENVNAALLEKMPKLRATSTISVGYDNFDVDALTARKILLMHTPTVLTETVADTLMALVLSTARRVVEVAERVKAGEWTASIGPDWYGTDVHHKTLGIVGMGRIGMALAQRAHFGFNMPILYNARRHHKEAEERFNARYCDLDTLLQESDFVCLILPLTDETHHLFGAEQFAKMKSSAIFINAGRGPVVDENALIAALQKGEIHAAGLDVFEQEPLSVDSPLLSMANVVAVPHIGSATHETRYGMAACAVDNLIDALQGKVEKNCVNPHVAD,seq_faf1d72315934efb,nadp+,0.9367009753710933,0.4686059417809423,0.775946459643019,0.545213367167344,1.257386590387227,-0.538637310602449,1.403319845165958,1.8406815441336446,1.3087128184099661,0.49925462097958545,0.9540393642045926,1.3210924542220455 +fold5_MD_idx000641,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSVGKPLPHDSARAHVTGQARYLDDLPCPANTLHLAFGLSTEASAAITGLDLEPVRESPGVIAVFTAADLPHDNDASPAPSPEPVLATGEVHFVGQPIFLVAATSHRAARIAARKARITYAPRPAILTLDQALAADSRFEGGPVIWARGDVETALAGAAHLAEGCFEIGGQEHFYLEGQAALALPAEGGVVIHCSSQHPSEIQHKVAHALGLAFHDVRVEMRRMGGGFGGKASQGNHLAIACAVAARATGRPCKMRYDRDDDMVITGKRHDFRIRYRIGADASGKLLGADFVHLARCGWSADLSLPVCDRAMLHADGSYFVPALRIESHRLRTNTQSNTAFRGFGGPQGALGMERAIEHLARGMGRDPAELRALNFYDPPERGGLSAPPSPPEPIATKKTQTTHYGQEVADCVLGELVTRLQKSANFTTRRAEIAAWNSTNRTLARGIALSPVKFGISFTLTHLNQAGALVQIYTDGSVALNHGGTEMGQGLHAKMVQVAAAVLGIDPVQVRITATDTSKVPNTSATAASSGADMNGMAVKDACETLRGRLAGFVAAREGCAARDVIFDAGQVQASGKSWRFAEIVAAAYMARISLSATGFYATPKLSWDRLRGQGRPFLYFAYGAAITEVVIDRLTGENRILRTDILHDAGASLNPALDIGQIEGAYVQGAGWLTTEELVWDHCGRLMTHAPSTYKIPAFSDRPRIFNVALWDQPNREETIFRSKAVGEPPFLLGISAFLALHDACAACGPHWPDLQAPATPEAVLAAVRGAEGRA,seq_3e0cb9d363dd6077,d-threose,0.8998683484932926,0.21268602346669285,0.9122280350874712,0.4629798843846708,0.9678377302104734,0.9997019227053466,0.9077031167146997,1.4179445349108213,1.2586243774294341,1.0217007832698994,0.5974690854617084,0.4524940147583978 +fold5_WT_idx000739,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MAPKSSTRVPLSVKGPIDCPYEGKEMLNLPQFNRGTAFTAEERDLFNLVGNLPAALQTLQNQVDRAYDQYSSISTALGKNTFLMSLKVQNEVLYFKLLQDHLKEMFSIIYTPTESEAIEHYSRLFRRPEGCFLNINHPEYIERSLAAWGTEEDIDYIIVSDGEEILGIGDQGVGAIGISSAKAVLMTLCAGVHPSRCIPVALDVGTDNEQLLEDELYLGNRHNRVRGGRYDKFVDDFVQCVKKLYPRAVLHFEDFGLPNARRLLDTYRPRLACFNDDVQGTGAVTLAALSSAVRVAGIDFRDLRTVIFGAGTAGTGIADQLRDFLNTQGISKQQVIDHIWLVDKPGLLLKSMHDKLTSAQRPYAASDDRWKEIDTKSLSEIVKKVKPHVLIGCSTKPKAFNEAVLREMAKHVERPIVFPLSNPTRLHEATPAEIFKYTDGKALVATGSPFDPVDGKEIAENNNCFVYPGIGMGSILSRADRVTETMIAAVVKELASLAPSEKDPTGALLPDVADIRDISAKIATAVVLQALEEGTARVEEIEGIKVPRDRDHCLEWVKEQMWQPEYRPLRKV,seq_0b5a4625d97106ec,nad+,1.1625048631960142,0.1137168628560763,0.9456554913128623,1.0052705129214514,1.209041981765047,1.5937911050102387,1.6209038155678237,1.1218420217580518,1.2922235287114034,0.6980943018909034,1.1013968535885765,1.0368290194337832 +fold5_MD_idx000909,test,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MATIFSGGSVSPFLFHTNKGTSFTPKAPILHLKRSFSAKSVASVGTEPSLSPAVQTFWKWLQEEGVITAKTPVKASVVTEGLGLVALKDISRNDVILQVPKRLWINPDAVAASEIGRVCSELKPWLSVILFLIRERSREDSVWKHYFGILPQETDSTIYWSEEELQELQGSQLLKTTVSVKEYVKNECLKLEQEIILPNKRLFPDPVTLDDFFWAFGILRSRAFSRLRNENLVVVPMADLINHSAGVTTEDHAYEVKGAAGLFSWDYLFSLKSPLSVKAGQQVYIQYDLNKSNAELALDYGFIEPNENRHAYTLTLEISESDPFFDDKLDVAESNGFAQTAYFDIFYNRTLPPGLLPYLRLVALGGTDAFLLESLFRDTIWGHLELSVSRDNEELLCKAVREACKSALAGYHTTIEQDRELKEGNLDSRLAIAVGIREGEKMVLQQIDGIFEQKELELDQLEYYQERRLKDLGLCGENGDILGDLGKFF,seq_ecfd8d80f011f6af,nadph,-3.9425393935358883,0.27255737822923365,-3.9629709731752305,-3.939564388131698,-3.5737298274865745,-4.125919554145662,-3.5955566122546267,-4.184240878996971,-4.127385971626252,-3.9155141070806803,-3.7012989981073625,-4.299212624353826 +fold5_WT_idx001001,test,CCCCO,MKKPLRTSLLMLCLATPLAALAAGVDEAAIRATEQAGGEWLSHGRTYAEQRFSPLKQIDASNVRSLGLAWYMDLDNTRGLEATPLFHDGVIYTSMSWSRVIAVDAASGKELWRYDPEVAKVKARTSCCDAVNRGVALWGDKVYVGTLDGRLIALDAKTGKAIWSQQTTDPAKPYSITGAPRVVKGKVIIGNGGAEYGVRGFVSAYDADTGKLAWRFYTVPGDPALPYEHPELREAAKTWQGDQYWKLGGGGTVWDSMAYDPELDLLYVGTGNGSPWNREVRSPGGGDNLYLSSILAIRPDTGKLAWHYQVTPGDSWDFTATQQITLAELNIDGKPRKVLMQAPKNGFFYVLDRTNGKLISAEKFGKVTWAEKVDLATGRPVEAPGVRYEKEPIVMWPSPFGAHNWHSMSFNPGTGLVYIPYQEVPGVYRNEGKDFVTRKAFNTAAGFADATDVPAAVVSGALLAWDPVKQKAAWKVPYPTHWNGGTLSTAGNLVFQGTAAGQMHAYSADKGEALWQFEAQSGIVAAPMTFELAGRQYVAIMAGWGGVATLTGGESMNLPGMKNRSRLLVFALDGKAQLPPPAPAPAKVERVPQPVTAAPEQVQAGKQLYGQFCSVCHGMGTISGGLIPDLRQSSDATREHFQQIVLQGALKPLGMPSFDDSLKPEEVEQIKLYVMSREYEDYMARHKAAP,seq_14e1d378e4acf30b,menadione,1.8230086822713791,0.04960058499862807,1.7131262479864422,1.7939678823678853,1.7763413831282853,1.835061536933552,1.8309996480358808,1.8805899009290368,2.0634171712258302,1.7284057731010964,1.869991991198865,1.7381852878069175 +fold5_WT_idx001070,test,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,GPSTDLVIGNKGFDGGIDSAILR,seq_83de11889cdd5a0d,nadph,1.7877121346044351,0.7887341778712771,0.8359675442640947,1.7131123735128568,2.1235906139775405,2.0077085241280215,1.703054772583777,1.723080760084904,2.2398185213514767,2.1763184870728223,1.4335855920074305,1.9208841570614263 +fold5_WT_idx001177,test,OO,MADSRDPASDQMQHWKEQRAAQKADVLTTGAGNPVGDKLNVITVGPRGPLLVQDVVFTDEMAHFDRERIPERVVHAKGAGAFGYFEVTHDITKYSKAKVFEHIGKKTPIAVRFSTVAGESGSADTVRDPRGFAVKFYTEDGNWDLVGNNTPIFFIRDPILFPSFIHSQKRNPQTHLKDPDMVWDFWSLRPESLHQVSFLFSDRGIPDGHRHMNGYGSHTFKLVNANGEAVYCKFHYKTDQGIKNLSVEDAARLSQEDPDYGIRDLFNAIATGKYPSWTFYIQVMTFNQAETFPFNPFDLTKVWPHKDYPLIPVGKLVLNRNPVNYFAEVEQIAFDPSNMPPGIEASPDKMLQGRLFAYPDTHRHRLGPNYLHIPVNCPYRARVANYQRDGPMCMQDNQGGAPNYYPNSFGAPEQQPSALEHSIQYSGEVRRFNTANDDNVTQVRAFYVNVLNEEQRKRLCENIAGHLKDAQIFIQKKAVKNFTEVHPDYGSHIQALLDKYNAEKPKNAIHTFVQSGSHLAAREKANL,seq_21674f408b82abdb,butanal,5.586527676943394,0.11599001027363087,5.46553805023497,5.550710012253918,5.234969163894703,5.691572420448337,5.445913676528378,5.647356710950194,5.77178497923532,5.694359648030813,5.670148641895108,5.6929234659621955 +fold5_WT_idx001219,test,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MSEFKGCPMGHGAAPQNGDGGDSGDTGNGWHGAQMDFARDMSYGDYLGLDQILSAQHPLSPDHNEMLFIVQHQTTELWMKLMLHELRAARDGVKSDQLQPAFKMLARVSRIMDQLVQAWNVLATMTPPEYSAMRPYLGASSGFQSYQYREIEFILGNKNAAMLRPHAHRPEHLELVETALHTPSMYDEAIRLMARRGFQIDPEVVERDWTQPTQYNASVEAAWLEVYRNPSAHWELYELGEKFVDLEDAFRQWRFRHVTTVERVIGFKRGTGGTEGVSYLRRMLDVVLFPELWKLRTDL,seq_2429e61195e9b14b,nad+,0.7730231245314181,0.4888573517280085,1.2682333455146069,0.9249868412411819,0.4373550743635489,0.49867850708537,-0.421394925590015,0.04997236219588774,1.2941906704734647,1.3114527037026458,0.7011087177621775,1.6656479485653133 +fold5_MD_idx001257,test,CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O,MSWIKEGELSLWERFCANIIKAGPMPKHIAFIMDGNRRYAKECQVERQEGHSQGFNKLAETLRWCLNLGILEVTVYAFSIENFKRSKSEVDGLMDLARQKFSRLMEEKEKLQKHGVCIRVLGDLHLLPLDLQELIAQAVQATKNYNKCFLNVCFAYTSRHEISNAVREMAWGVEQGLLDPSDISESLLDKCLYTNRSPHPDILIRTSGEVRLSDFLLWQTSHSCLVFQPVLWPEYTFWNLFEAILQFQMNHSVLQKARDMYAEERKRQQLERDQATVTEQLLREGLQASGDAQLRRTRLHKLSARREERVQGFLQALELKRADWLARLGTASA,seq_b557cfd328ca3cc9,estrone,-1.0359797512998274,0.9459417445903864,0.05655662044551335,-2.6641730468716895,-0.0878842084308179,0.5179568643503611,-1.8469050872855894,-1.3093936585524575,-1.1414047150561641,-0.9784251030050252,-1.4760701464685924,-1.4300550321238124 +fold5_WT_idx001263,test,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MLPPVPALADYGISPDHGFLPPEPPLDVLPDPFYARWEWMVSNLQSLLLSRRIRDVVDQMPILSTSYLQSEGEWRRAYVVLGFILHGYVWGGSKPSERIPPQITIPLLEVCKHLELPPVATYAGVCLWNYRSIFPEEAADDVSNLSCLNTFTGSLDEQWFYLISVAIEARGAPSLSLALQAIAAARAGNSLVVTESLQKLAEVIDEVGALLERMYENCDPYVFYHRIRPYLAGSKNMADAGLPHGLLYDDGSTKPEYRQYGGGSNAQSSLIQFWDIALGVEHRPTGETRSETDKDDKEGVTGAPRHGFIHEMRSYMPGPHRRFLEHVSTVANIREYVEARRSDKALCIAYDACLSMLRTLRDKHIQMVSRYIIIPSRDAKGRAPRSSSPRRHAATTNLANTRNSDGKNKKLRGTGGTALIPFLKQARDETGEPAIDAWARRLLSNAPTEASFAALSKVGEHPDGHLQVVGLSGTWAADDSEGGICHW,seq_0a1a2326836f1d2d,4-nitroacetophenone,1.629350153739074,1.0813630191105985,1.1538579911724127,1.2851863360337663,1.4417242885915735,2.037840101328873,1.4835051522987301,0.4703886046327597,3.0162675807323374,2.356731300589991,0.5640218571790339,2.4839783248312597 +fold5_WT_idx001314,test,O=O,MTLSEDTLRAVEATAGLIAAQGIEFTRAFYERMLTKNEELKNIFNLAHQRTLRQPKALLDSLVAYALNIRRINELYELKGKGLPVPPEHWAELQGFFSAAERVANKHTSFGIQPAQYQIVGAHLLATIEDRITKDKDILAEWAKAYQFLADLFIKREEEIYAATEGCKGGWRQTRTFRVEEKTRVNEIICKFRLVPAEEGAGVVEHRPGQYLAIFVRSPEHFQHQQIRQYSIISAPNSAYYEIAVHRDEKGTVSRYLHDYVSTGDLLEVAPPYGDFFLRYLEADEQAPADTQASQEFQMLQSGAINFAAEKTMPIVLISGGIGQTPLLSMLRFLAQKEGKETARPIFWIHAAHNSRVRAFKEEVDAIRETALPSLRVVTFLSEVRATDREGEDYDFAGRINLDRISELTKLEADNANPHYFFVGPTGFMTAVEEQLKTKSVPNSRIHFEMFGPFKASH,seq_22e72b2633f3c68d,nadph,2.1063206290339282,0.30504632388326947,2.867201430034601,1.889131305352227,1.6309932432463468,1.9333783443068526,2.2998624690163907,2.9448143401436373,2.5117287638808103,2.1310600536960513,1.6199537373676525,1.2350826032947129 +fold5_WT_idx001384,test,CCOc1ccc2ccc(=O)oc2c1,MGDSHVDTSSTVSEAVAEEVSLFSMTDMILFSLIVGLLTYWFLFRKKKEEVPEFTKIQTLTSSVRESSFVEKMKKTGRNIIVFYGSQTGTAEEFANRLSKDAHRYGMRGMSADPEEYDLADLSSLPEIDNALVVFCMATYGEGDPTDNAQDFYDWLQETDVDLSGVKFAVFGLGNKTYEHFNAMGKYVDKRLEQLGAQRIFELGLGDDDGNLEEDFITWREQFWPAVCEHFGVEATGEESSIRQYELVVHTDIDAAKVYMGEMGRLKSYENQKPPFDAKNPFLAAVTTNRKLNQGTERHLMHLELDISDSKIRYESGDHVAVYPANDSALVNQLGKILGADLDVVMSLNNLDEESNKKHPFPCPTSYRTALTYYLDITNPPRTNVLYELAQYASEPSEQELLRKMASSSGEGKELYLSWVVEARRHILAILQDCPSLRPPIDHLCELLPRLQARYYSIASSSKVHPNSVHICAVVVEYETKAGRINKGVATNWLRAKEPAGENGGRALVPMFVRKSQFRLPFKATTPVIMVGPGTGVAPFIGFIQERAWLRQQGKEVGETLLYYGCRRSDEDYLYREELAQFHRDGALTQLNVAFSREQSHKVYVQHLLKQDREHLWKLIEGGAHIYVCGDARNMARDVQNTFYDIVAELGAMEHAQAVDYIKKLMTKGRYSLDVWS,seq_4e097485fc20c28d,methylglyoxal,0.8337779857391873,0.3275132140610373,-0.3417334668613573,0.7935575303685337,0.687417720414452,0.836594096096783,1.6643286303423066,1.4057708529781459,1.3371048897012183,0.7969329311995065,0.5829537007094636,0.5748529724428202 +fold5_WT_idx001406,test,N=C(N)NCCC[C@H](N)C(=O)O,MEEKEILWNEAKAFIAACYQELGKEEEVKDRLADIKSEIDLTGSYVHTKEELEHGAKMAWRNSNRCIGRLFWNSLNVIDRRDVRTKEEVRDALFHHIETATNNGKIRPTITIFPPEEKGEKQVEIWNHQLIRYAGYESDGERIGDPASCSLTAACEELGWRGERTDFDLLPLIFRMKGDEQPVWYELPRSLVIEVPITHPDIEAFSDLELKWYGVPIISDMKLEVGGIHYNAAPFNGWYMGTEIGARNLADEKRYDKLKKVASVIGIAADYNTDLWKDQALVELNKAVLHSYKKQGVSIVDHHTAASQFKRFEEQEEEAGRKLTGDWTWLIPPISPAATHIFHRSYDNSIVKPNYFYQDKPYE,seq_5f261369c533f3f8,indole-3-acetaldehyde,1.2417400092982562,0.17951380281049523,1.5939953432289304,1.6833723150594508,1.1547868349631902,1.1153448892350266,0.732393417878788,1.7768937761483063,1.474378185415084,0.9959289081800865,0.674821264871792,1.215485158001907 +fold5_WT_idx001475,test,[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+3],MKIRFVFILSVLISGVCCISKNVSRRVANRMTAHSRFLFVHDKYKRNKNFKLKNNKEENNFINLYTVKNPLKCKIVDKINLVRPNSPNEVYHLEINHNGLFKYLEGHTCGIIPYYNELDNNPNNQINKDHNIINTTNHTNHNNIALSHIKKQRCARLYSISSSNNMENLSVAIKIHKYEQTENAPNITNYGYCSGFIKNLKINDDIYLTGAHGYFNLPNDAIQKNTNFIFIATGTGISPYISFLKKLFAYDKNNLYNRNSNYTGYITIYYGVYNEDSILYLNELEYFQKMYPNNINIHYVFSYKQNSDATSFYVQDEIYKRKTEFLNLFNNYKCELYICGHKSIRYKVMDILKSHDQFDEKKKKRVHVEVY,seq_4cecaa903ab4afcd,p-nitrobenzaldehyde,1.848088479100007,0.4117502879073496,2.6235380243875372,1.5437435912403188,1.4418183764196146,1.939408120906025,1.6090429309070184,2.248205267664092,2.6819918280834023,2.1085507840696294,1.8657602270260418,0.4188256402963899 +fold5_WT_idx001571,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MTKLHFDTAEPVKITLPNGLTYEQPTGLFINNKFMKAQDGKTYPVEDPSTENTVCEVSSATTEDVEYAIECADRAFHDTEWATQDPRERGRLLSKLADELESQIDLVSSIEALDNGKTLALARGDVTIAINCLRDAAAYADKVNGRTINTGDGYMNFTTLEPIGVCGQIIPWNFPIMMLAWKIAPALAMGNVCILKPAAVTPLNALYFASLCKKVGIPAGVVNIVPGPGRTVGAALTNDPRIRKLAFTGSTEVGKSVAVDSSESNLKKITLELGGKSAHLVFDDANIKKTLPNLVNGIFKNAGQICSSGSRIYVQEGIYDELLAAFKAYLETEIKVGNPFDKANFQGAITNRQQFDTIMNYIDIGKKEGAKILTGGEKVGDKGYFIRPTVFYDVNEDMRIVKEEIFGPVVTVAKFKTLEEGVEMANSSEFGLGSGIETESLSTGLKVAKMLKAGTVWINTYNDFDSRVPFGGVKQSGYGREMGEEVYHAYTEVKAVRIKL,seq_3a3cc1b7476b91c7,1-deoxy-d-xylulose 5-phosphate,0.7203609211471673,0.7320556147842827,1.215318365943107,1.8531059114474802,0.6738983885965351,1.1848404739248781,0.5609430667340816,-0.505590701528389,0.3899394835846822,0.5136725860409568,0.7889612753206434,0.5285203614076976 +fold5_WT_idx001645,test,N[C@@H](CC1(C(=O)O)C=CC(O)C=C1)C(=O)[O-],MLLHFSPAKPLISPPNLRRNSPTFLISPPRSLRIRAIDAAQIFDYETQLKSEYRKSSALKIAVLGFGNFGQFLSKTLIRHGHDLITHSRSDYSDAANSIGARFFDNPHDLCEQHPDVVLLCTSILSTESVLRSFPFQRLRRSTLFVDVLSVKEFPKALFIKYLPKEFDILCTHPMFGPESGKHSWSGLPFVYDKVRIGDAASRQERCEKFLRIFENEGCKMVEMSCEKHDYYAAGSQFVTHTMGRVLEKYGVESSPINTKGYETLLDLVENTSSDSFELFYGLFMYNPNALEQLERLDMAFESVKKELFGRLHQQYRKQMFGGEVQSPKKTEQKLLNDGGVVPMNDISSSSSSSSSSS,seq_30c67122aa6d5b38,nadh,0.9540536955660851,0.1900549390812022,1.0162943820446333,1.0435831529585613,0.8374321963546757,0.7019096080743346,0.9294495140757604,0.972001452274038,0.9616795898659888,1.0474286199600193,0.845583685800216,1.1851747542526223 +fold5_WT_idx001646,test,O=C(O)C(=O)CC1(C(=O)O)C=CC(O)C=C1,MLLHFSPAKPLISPPNLRRNSPTFLISPPRSLRIRAIDAAQIFDYETQLKSEYRKSSALKIAVLGFGNFGQFLSKTLIRHGHDLITHSRSDYSDAANSIGARFFDNPHDLCEQHPDVVLLCTSILSTESVLRSFPFQRLRRSTLFVDVLSVKEFPKALFIKYLPKEFDILCTHPMFGPESGKHSWSGLPFVYDKVRIGDAASRQERCEKFLRIFENEGCKMVEMSCEKHDYYAAGSQFVTHTMGRVLEKYGVESSPINTKGYETLLDLVENTSSDSFELFYGLFMYNPNALEQLERLDMAFESVKKELFGRLHQQYRKQMFGGEVQSPKKTEQKLLNDGGVVPMNDISSSSSSSSSSS,seq_30c67122aa6d5b38,3-hydroxypyruvate,0.8996174822218179,0.19136028072138267,1.0864936176244664,0.9098914139803372,0.4100345948072559,0.5034016961613125,1.015158204386488,1.1143040923666185,0.9094270138415156,1.0871683198480113,0.9389247663001381,1.0213711029020358 +fold5_MD_idx001665,test,N[C@@H](CS)C(=O)O,QKVLGRIQAQVLRSRATNALANVVRHEATSSRTAAKPAATSKEFRERQVRFNIKNEQTEGRPLYLDAQATTPMDPRVLDAMLPYLTNFYGNPHSRTHAYGWETESAVEKAREQVATLIGADPKEIIFTSGATESNNIAVKGVARFYGTKKRHVITTQTEHKCVLDSCRALENEGFKVTYLPVLANGLIDLQQLEETITSETSLVSIMTVNNEIGVRQPVDEIGKLCRSRRVFFHTDAAQAVGKVPLDVNAMNIDLMSISGHKIYGPKGVGALYVRRRPRVRLEPIQSGGGQERGLRSGTVPAPLAVGLGAAAELSLREMDYDKKWVDFLSNRLLDRISSALPHVIRNGDAKATYNGCLNLSFAYVEGESLLMALKDVALSSGSACTSASLEPSYVLRAIGTDEDLAHSSIRFGIGRFTTVEEVDYTADKCIKHVERLREMSPLWEMVQEGIDLKTIQWSQH,seq_13d9f17691ef0899,pyruvate,-0.049066539420050556,0.17191164760350006,0.05555586809271307,-0.18503635569168664,0.4403980597153778,-0.49783631294377095,-0.4392139269344498,-0.08435303058011001,0.14481304204915812,-0.07801443505274819,-0.06749549544463196,0.22051719258964297 +fold5_MD_idx001667,test,N[C@@H](CS)C(=O)O,STRRQAITLYRNLLRESEKLPSYNFRMYAARKIRDTFRANRSTRDFAEIDRQMAEGQQNLELIRRQVIIGHLYSADKLVIENKKTLKPSDD,seq_4349b9b514fdcf47,pyruvate,0.3042391428227538,0.8081093339884743,0.5358657265326765,0.7175384068994786,0.6948018992549626,-0.01599553812630017,0.2650521144388406,1.1421338247786486,0.31014415359117964,1.3195523627894252,-1.0238064672015201,-0.902895054729853 +fold5_WT_idx001813,test,CSCC[C@H](N)C(=O)O,ADDKNPLEECFREDDYEEFLEIAKNGLKKTSNPKHIVYPVKPSEQLYEESLRDQLPTSMHRYPSMIQKIFFAGEYTANAHGWIDSTIK,seq_bdc119f4a4d86112,nad+,2.090946941497289,0.04862043758849133,2.066491933597806,2.302691369748919,2.484247857615606,1.9253945047504684,2.0061400621320304,2.166848537234631,1.9800570463775204,2.068314213920605,1.7258729108676847,2.183410978727617 +fold5_WT_idx001975,test,O=N[O-],MAEQMQISRRTILAGAALAGALAPVLATTSAWGQGAVRKATAAEIAALPRQKVELVDPPFVHAHSQVAEGGPKVVEFTMVIEEKKIVIDDAGTEVHAMAFNGTVPGPLMVVHQDDYLELTLINPETNTLMHNIDFHAATGALGGGGLTEINPGEKTILRFKATKPGVFVYHCAPPGMVPWHVVSGMNGAIMVLPREGLHDGKGKALTYDKIYYVGEQDFYVPRDENGKYKKYEAPGDAYEDTVKVMRTLTPTHVVFNGAVGALTGDKAMTAAVGEKVLIVHSQANRDTRPHLIGGHGDYVWATGKFNTPPDVDQETWFIPGGAAGAAFYTFQQPGIYAYVNHNLIEAFELGAAAHFKVTGEWNDDLMTSVLAPSGT,seq_d09f5e08a200bbbb,l-malate,1.695913242870192,0.19037611505491592,1.8839453354476636,1.5294195150898044,2.1814507493377002,1.3371588708520314,1.3196492851873385,2.1244136338264195,1.048226215706316,1.6694749162686575,1.4469919140001766,2.4184019929858134 +fold5_WT_idx001982,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MSRKIVVVGGVAGGASVAARLRRLSEEDEIIMVERGEYISFANCGLPYYIGGVITERQKLLVQTVERMSKRFNLDIRVLSEVVKINKEEKTITIKNVTTNETYNEAYDVLILSPGAKPIVPSIPGIEEAKALFTLRNVPDTDRIKAYIDEKKPRHATVIGGGFIGVEMVENLRERGIEVTLVEMANQVMPPIDYEMAAYVHEHMKNHDVELVFEDGVDALEENGAVVRLKSGSVIQTDMLILAIGVQPESSLAKGAGLALGVRGTIKVNEKFQTSDPHIYAIGDAIEVKDFVTETETMIPLAWPANRQGRMLADIIHGHTDSLYKGTLGTSVAKVFDLTVATTGLNEKILKRLNIPYEVVHVQANSHAGYYPNATPVLIKLIFNKDSGKIYGAQTLGRDGVDKRMDVIATAIKANLTVLDLPDLELSYAPPYSSAKDPVNMVGYAASNIVDGFVDTVQWHEIDRIVENGGYLIDVREPNELKQGMIKGSINIPLDELRDRLEEVPVDKDIYITCQLGMRGYVAARMLMEKGYKVKNVDGGFKLYGTVLPERIVY,seq_d988e52c81ae4b65,l-malate,1.2526952128311308,0.2614091348855514,0.9056220140546815,0.8020992828967957,1.2341510492573033,1.3634947103474298,1.6216400080658786,1.8807949845457608,0.6265525680199631,0.9747821218056036,1.516559916977335,1.601255472340557 +fold5_WT_idx002008,test,CN(C)c1ccc(N=Nc2ccc(S(=O)(=O)N[C@@H](CC[S@@](C)=O)C(=O)O)cc2)cc1,MASSTRLTIIQSSFVSARTRLNYVSKTNHSGFACRSLSKPRNLSLSVYSMGSSSSSPKPDNVQEAEKNEFASLSENEWKKRLTPEQYYITRQKGTERAFTGEYWNSKTPGVYNCVCCDTPLFDSSTKFDSGTGWPSYYQPIGNNVKTKLDLSIIFMPRQEVVCAVCNAHLGHVFDDGPRPTGKRYCLNSAALKLNALEKTRD,seq_ec6ea05ff8973119,l-malate,-1.3252709795343853,0.5892098705229791,-1.41843210214439,-2.000006273061154,-1.3401629642452741,-0.21187814104463765,-1.546241365806289,-1.8211564513174157,-1.288646795176445,-1.2746662987320279,-0.7776645534415781,-1.5738548503746421 +fold5_WT_idx002015,test,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MSGGSARSLGKGSAPPGPVPEGLIRVYSMRFCPFAQRTLLVLNAKGIRHQVININLKNKPEWFFQKNPSGLVPVLENSQGQLIYESAITCEYLDEAYPGKKLLPDDPYEKACQKMVFELSSKVPPLLIRFIRRENEADCSGLKEELRKEFSKLEEVLTKKKTTYFGGSSLSMIDYLIWPWFERLEALELNECIDHTPKLKLWMAAMMKDPAVSALHIEPRDLRAFNDLYLQNSPEACDYGL,seq_0cba3cfcee528e2e,l-malate,-0.6406363137525651,0.7689806755313806,-0.941043989032596,-0.02760782603637757,-0.9048516041518652,-2.405854815526384,0.20978526240673834,0.2458699833616187,-1.5218590919751427,0.2049962317428855,-0.6604981547934395,-0.6052991335210879 +fold5_MD_idx002100,test,C[C@](O)(C(=O)[O-])[C@H](CC(=O)[O-])C(=O)[O-],MSLHSPGQAFRAALAKENPLQIVGAINANHALLAQRAGYQAIYLSGGGVAAGSLGLPDLGISTLDDVLTDIRRITDVCPLPLLVDADIGFGSSAFNVARTVKSIAKAGAAALHIEDQVGAARCGHRPNKAIVSKEEMVDRIRAAVDARTDPNFVIMARTDALAVEGLEAALDRAQAYVDAGADMLFPEAITELSMYRRFADVAQVPILANITEFGATPLFTTDELRSAHVAMALYPLSAFRAMNRAAEKVYTVLRQEGTQKNVIDIMQTRNELYESINYYQFEEKLDALYRNKKS,seq_34eba577bb37a3d6,isocitrate,0.3203410680349359,3.073918059738284,1.6947356581137285,-2.0020417926052216,0.3844512092897061,1.1842601579051504,0.9743860497194925,0.6733148153079189,-1.8143429410132077,0.523651216847981,0.7937329504601905,0.7912633563236209 +fold5_WT_idx002182,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSESTPEVSSSYPPPAHFAEHANARAELYREAEEDRLAFWAKQANRLSWTTPFTEVLDWSGAPFAKWFVGGELNVAYNCVDRHVEAGHGDRVAIHWEGEPVGDRRTLTYSDLLAEVSKAANALTDLGLVAGDRVAIYLPLIPEAVIAMLACARLGIMHSVVFGGFTAAALQARIVDAQAKLLITADGQFRRGKPSPLKAAADEALAAIPDCSVEHVLVVRRTGIEMAWSEGRDLWWHHVVGSASPAHTPEPFDSEHPLFLLYTSGTTGKPKGIMHTSGGYLTQCCYTMRTIFDVKPDSDVFWCTADIGWVTGHTYGVYGPLCNGVTEVLYEGTPDTPDRHRHFQIIEKYGVTIYYTAPTLIRMFMKWGREIPDSHDLSSLRLLGSVGEPINPEAWRWYRDVIGGGRTPLVDTWWQTETGSAMISPLPGIAAAKPGSAMTPLPGISAKIVDDHGDPLPPHTEGAQHVTGYLVLDQPWPSMLRGIWGDPARYWHSYWSKFSDKGYYFAGDGARIDPDGAIWVLGRIDDVMNVSGHRISTAEVESALVAHSGVAEAAVVGVTDETTTQAICAFVVLRANYAPHDRTAEELRTEVARVISPIARPRDVHVVPELPKTRSGKIMRRLLRDVAENRELGDTSTLLDPTVFDAIRAAK,seq_40e04da852a33d90,2-oxoglutarate,1.1318936265772659,0.42574176090927485,1.104226686745405,1.5967910247917274,1.0317470707841383,1.1354209665695545,0.6695815624628957,2.683349636781517,1.3579040682966277,0.5119573728924558,0.47493107744702084,0.7530267990013175 +fold5_WT_idx002242,test,O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO,MSQPIFNDKQFQEALSRQWQRYGLNSAAEMTPRQWWLAVSEALAEMLRAQPFAKPVANQRHVNYISMEFLIGRLTGNNLLNLGWYQDVQDSLKAYDINLTDLLEEEIDPALGNGGLGRLAACFLDSMATVGQSATGYGLNYQYGLFRQSFVDGKQVEAPDDWHRSNYPWFRHNEALDVQVGIGGKVTKDGRWEPEFTITGQAWDLPVVGYRNGVAQPLRLWQATHAHPFDLTKFNDGDFLRAEQQGINAEKLTKVLYPNDNHTAGKKLRLMQQYFQCACSVADILRRHHLAGRKLHELADYEVIQLNDTHPTIAIPELLRVLIDEHQMSWDDAWAITSKTFAYTNHTLMPEALERWDVKLVKGLLPRHMQIINEINTRFKTLVEKTWPGDEKVWAKLAVVHDKQVHMANLCVVGGFAVNGVAALHSDLVVKDLFPEYHQLWPNKFHNVTNGITPRRWIKQCNPALAALLDKSLQKEWANDLDQLINLEKFADDAKFRQQYREIKQANKVRLAEFVKVRTGIEINPQAIFDIQIKRLHEYKRQHLNLLHILALYKEIRENPQADRVPRVFLFGAKAAPGYYLAKNIIFAINKVADVINNDPLVGDKLKVVFLPDYCVSAAEKLIPAADISEQISTAGKEASGTGNMKLALNGALTVGTLDGANVEIAEKVGEENIFIFGHTVEQVKAILAKGYDPVKWRKKDKVLDAVLKELESGKYSDGDKHAFDQMLHSIGKQGGDPYLVMADFAAYVEAQKQVDVLYRDQEAWTRAAILNTARCGMFSSDRSIRDYQARIWQAKR,seq_497fd48c2454fffd,isocitrate,1.4638627566952656,0.11519824788699928,1.3860315051391905,1.4601819135553018,1.4665594968507314,1.3237323090358115,1.7296676539872178,1.5570325023651974,1.51977322516798,1.360149818439556,1.2985527005371724,1.5369464418744967 +fold5_WT_idx002343,test,C[S+](CCCN)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MEPGPDGPAASGPAAIREGWFRETCSLWPGQALSLQVEQLLHHRRSRYQDILVFRSKTYGNVLVLDGVIQCTERDEFSYQEMIANLPLCSHPNPRKVLIIGGGDGGVLREVVKHPSVESVVQCEIDEDVIQVSKKFLPGMAIGYSSSKLTLHVGDGFEFMKQNQDAFDVIITDSSDPMGPAESLFKESYYQLMKTALKEDGVLCCQGECQWLHLDLIKEMRQFCQSLFPVVAYAYCTIPTYPSGQIGFMLCSKNPSTNFQEPVQPLTQQQVAQMQLKYYNSDVHRAAFVLPEFARKALNDVS,seq_54d8d1dcdd92c11c,testosterone,0.24393803999526958,0.03896789331300467,0.1998567090007909,0.31735649284934575,0.3220683933750951,0.3019880020241388,0.23885447265703963,0.12162591238889486,0.24223815341579724,0.264713408203752,0.29144767881874056,0.13923117721910105 +fold5_WT_idx002516,test,CC(=O)C(=O)[O-],MHVATSVIEDQPLRATPAEGETLYEFSQSPLLERQSRQESNARSYPRRIPLALKKARGLLVEDVEGRTFIDCLAGAGTLALGHNHPVVIEAIRQVLADELPLHTLDLTTPVKDQFVQDLFGLLPPALAAEAKIQFCGPTGTDAVEAALKLVRTATGRSTILSFQGGYHGMSQGALGLMGNLGPKKPLGAVLSTGVQFLPYPYDYRCPFGLGGEAGVKANLHYLENLLNDPEGGVQLPAAVIVEVVQGEGGVVPADLDWLRGLRRITEQAGVALIVDEIQSGFARTGRMFAFEHAGIVPDVVVLSKAIGGSLPLAVVVYREWLDKWQPGAHAGTFRGNQMAMAAGSAVMRYLKEHDLAAHAAAMGERLAEHLRILQRDYPQLGDIRGRGLMLGVEIVDPQGEADALGHPPTDGALASRVQRECLRRGLILELGGRHGSVVRFLPPLIIGAEQIDEVARRFARALGAALAG,seq_db5c443c7ce4bbec,glycolate,-0.4719684410425664,0.21906418656769838,-1.0218578744668685,-0.7824176795537156,0.180695215581411,-0.2888420838408118,0.06562595107509006,-1.3352005772555486,-0.35317319411429826,-0.6095338814516714,-0.0711708882537535,-0.5038093981454977 +fold5_WT_idx002551,test,N[C@H](COP(=O)(O)O)Cc1cnc[nH]1,MNPLDLIAKRAYPYETEKRDKTYLALNENPFPFPEDLVDEVFRRLNSDALRIYYDSPDEELIEKILSYLDTDFLSKNNVSVGNGADEIIYVMMLMFDRSVFFPPTYSCYRIFAKAVGAKFLEVPLTKDLRIPEVNVGEGDVVFIPNPNNPTGHVFEREEIERILKTGAFVALDEAYYEFHGESYVDFLKKYENLAVIRTFSKAFSLAAQRVGYVVASEKFIDAYNRVRLPFNVSYVSQMFAKVALDHREIFEERTKFIVEERERMKSALREMGYRITDSRGNFVFVFMEKEEKERLLEHLRTKNVAVRSFREGVRITIGKREENDMILRELEVFK,seq_246b52bd51f9eb35,2-deoxy-d-glucose,-1.7701000395360098,0.2688547599647322,-2.2336472363914126,-1.911986015884236,-1.5438660957119161,-1.1989980030139624,-1.9702691486362123,-1.6991949550313112,-2.0653066073137736,-2.228536656099593,-1.342756048656148,-1.5064396286215307 +fold5_WT_idx002575,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MQSQDSCYGVAFRSIITNDEALFKKTIHFYHTLGFATVKDFNKFKHGENSLLSSGTSQDSLREVWLESFKLSEVDASGFRIPQQEATNKAQSQGALLKIRLVMSAPIDETFDTNETATITYFSTDLNKIVEKFPKQAEKLSDTLVFLKDPMGNNITFSGLANATDSAPTSKDAFLEATSEDEIISRASSDASDLLRQTLGSSQKKKKIAVMTSGGDSPGMNAAVRAVVRTGIHFGCDVFAVYEGYEGLLRGGKYLKKMAWEDVRGWLSEGGTLIGTARSMEFRKREGRRQAAGNLISQGIDALVVCGGDGSLTGADLFRHEWPSLVDELVAEGRFTKEEVAPYKNLSIVGLVGSIDNDMSGTDSTIGAYSALERICEMVDYIDATAKSHSRAFVVEVMGRHCGWLALMAGIATGADYIFIPERAVPHGKWQDELKEVCQRHRSKGRRNNTIIVAEGALDDQLNPVTANDVKDALIELGLDTKVTILGHVQRGGTAVAHDRWLATLQGVDAVKAVLEFTPETPSPLIGILENKIIRMPLVESVKLTKSVATAIENKDFDKAISLRDTEFIELYENFLSTTVKDDGSELLPVSDRLNIGIVHVGAPSAALNAATRAATLYCLSHGHKPYAIMNGFSGLIQTGEVKELSWIDVENWHNLGGSEIGTNRSVASEDLGTIAYYFQKNKLDGLIILGGFEGFRSLKQLRDGRTQHPIFNIPMCLIPATVSNNVPGTEYSLGVDTCLNALVNYTDDIKQSASATRRRVFVCEVQGGHSGYIASFTGLITGAVSVYTPEKKIDLASIREDITLLKENFRHDKGENRNGKLLVRNEQASSVYSTQLLADIISEASKGKFGVRTAIPGHVQQGGVPSSKDRVTASRFAVKCIKFIEQWNKKNEASPNTDAKVLRFKFDTHGEKVPTVEHEDDSAAVICVNGSHVSFKPIANLWENETNVELRKGFEVHWAEYNKIGDILSGRLKLRAEVAALAAENK,seq_9aaa9713c0af729d,d-galactose,0.4972908073506592,0.34690304617880363,0.7931807066280574,0.1952689327978694,-0.4777672598723036,0.6954734933975073,-0.3380737885097732,1.0577401138098514,0.328624753489662,0.8332052310589169,0.8385977018651398,1.046658188841665 +fold5_WT_idx002601,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKIVIAPDSYKESLSASEVAQAIEKGFREIFPDAQYVSVPVADGGEGTVEAMIAATQGAERHAWVTGPLGEKVNASWGISGDGKTAFIEMAAASGLELVPAEKRDPLVTTSRGTGELILQALESGATNIIIGIGGSATNDGGAGMVQALGAKLCDANGNEIGFGGGSLNTLNDIDISGLDPRLKDCVIRVACDVTNPLVGDNGASRIFGPQKGASEAMIVELDNNLSHYAEVIKKALHVDVKDVPGAGAAGGMGAALMAFLGAELKSGIEIVTTALNLEEHIHDCTLVITGEGRIDSQSIHGKVPIGVANVAKKYHKPVIGIAGSLTDDVGVVHQHGIDAVFSVLTSIGTLDEAFRGAYDNICRASRNIAATLAIGMRNAG,seq_a8bf8dfde75f6eb6,d-galactose,0.25787620188999805,0.2709696992803552,0.3088760565430576,0.1336232045086414,0.5491995929411435,-0.037268040161083205,0.19608906834758033,1.3709525880046194,0.3380230931416064,0.14791440959449664,-0.08586838168796784,-0.342779572332114 +fold5_WT_idx002636,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKFAVSSKGDQVSDTLKSKIQAYLLDFDMELDENEPEIVISVGGDGTLLYAFHRYSDRLDKTAFVGVHTGHLGFYADWVPHEIEKLVLAIAKTPYHTVEYPLLEVIVTYHENEREERYLALNECTIKSIEGSLVADVEIKGQLFETFRGDGLCLSTPSGSTAYNKALGGAIIHPSIRAIQLAEMASINNRVFRTVGSPLLLPSHHDCMIKPRNEVDFQVTIDHLTLLHKDVKSIRCQVASEKVRFARFRPFPFWKRVQDSFIGKGE,seq_34a701dcd37c57b7,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",-0.6294854739259752,0.5997663909846357,-0.09943015746002504,-0.5696617275837704,-1.2182448319052863,-0.04015661604881726,-0.17735089191133102,-1.7879422545158192,-0.19979173402645045,-0.8356250425210757,-0.4816442552474288,-0.8850072280397477 +fold5_WT_idx002638,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MNNHFKCIGIVGHPRHPTALTTHEMLYRWLCTKGYEVIVEQQIAHELQLKNVKTGTLAEIGQLADLAVVVGGDGNMLGAARTLARYDIKVIGINRGNLGFLTDLDPDNAQQQLADVLEGHYISEKRFLLEAQVCQQDCQKRISTAINEVVLHPGKVAHMIEFEVYIDEIFAFSQRSDGLIISTPTGSTAYSLSAGGPILTPSLDAITLVPMFPHTLSARPLVINSSSTIRLRFSHRRNDLEISCDSQIALPIQEGEDVLIRRCDYHLNLIHPKDYSYFNTLSTKLGWSKKLF,seq_3939a1dd105a0c8a,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",1.1832809792087853,0.15902334346199276,0.9504075731097836,1.4216043624502936,1.2896493165683638,1.4370215879855852,1.1209202270949832,0.7086931813423474,1.374521510390995,1.335168306591552,1.2357060594787248,0.9591176670752243 +fold5_WT_idx002711,test,Cc1[nH]c(=N)[nH]c(=N)c1OCCCOc1cc(Cl)c(Cl)cc1Cl,MQSTANYLWHTDDLLGQGATASVYKARNKKSGELVAVKVFNTTSYLRPREVQVREFEVLRKLNHQNIVKLFAVEETGGSRQKVLVMEYCSSGSLLSVLESPENAFGLPEDEFLVVLRCVVAGMNHLRENGIVHRDIKPGNIMRLVGEEGQSIYKLTDFGAARELDDDEKFVSVYGTEEYLHPDMYERAVLRKPQQKAFGVTVDLWSIGVTLYHAATGSLPFIPFGGPRRNKEIMYRITTEKPAGAIAGAQRRENGPLEWSYTLPITCQLSLGLQSQLVPILANILEVEQAKCWGFDQFFAETSDILQRVVVHVFSLSQAVLHHIYIHAHNTIAIFQEAVHKQTSVAPRHQEYLFEGHLCVLEPSVSAQHIAHTTASSPLTLFSTAIPKGLAFRDPALDVPKFVPKVDLQADYNTAKGVLGAGYQALRLARALLDGQELMFRGLHWVMEVLQATCRRTLEVARTSLLYLSSSLGTERFSSVAGTPEIQELKAAAELRSRLRTLAEVLSRCSQNITETQESLSSLNRELVKSRDQVHEDRSIQQIQCCLDKMNFIYKQFKKSRMRPGLGYNEEQIHKLDKVNFSHLAKRLLQVFQEECVQKYQASLVTHGKRMRVVHETRNHLRLVGCSVAACNTEAQGVQESLSKLLEELSHQLLQDRAKGAQASPPPIAPYPSPTRKDLLLHMQELCEGMKLLASDLLDNNRIIERLNRVPAPPDV,seq_325d44db452319f1,syringaldazine,2.795188841783834,1.5328447446943372,2.0678705291416506,2.2129062198567913,2.0539818329776582,3.007880038750986,3.607991699880862,1.8325210661178513,5.127480285166279,2.6689987565404563,4.019557122214802,1.352700867190999 +fold5_WT_idx002796,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MLIAIEGVDGAGKRTLVEKLSGAFRAAGRSVATLAFPRYGQSVAADIAAEALHGEHGDLASSVYAMATLFALDRAGAVHTIQGLCRGYDVVILDRYVASNAAYSAARLHENAAGKAAAWVQRIEFARLGLPKPDWQVLLAVSAELAGERSRGRAQRDPGRARDNYERDAELQQRTGAVYAELAAQGWGGRWLVVGADVDPGRLAATLAPPDVPS,seq_fbd42ef49aea6e8f,syringaldazine,0.07323108712360918,0.1563237207560844,-0.2044605192525638,0.2641388359177127,0.17503572332029038,0.46083331932262417,0.40510050378695717,0.26158205389292266,0.4997881665964208,-0.37717384532790377,-0.5213974566392862,-0.23113591038108272 +fold5_WT_idx002800,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MRGLLVGRMQPFHRGHLQVIKSILEEVDELIICIGSAQLSHSIRDPFTAGERVMMLTKALSENGIPASRYYIIPVQDIECNALWVGHIKMLTPPFDRVYSGNPLVQRLFSEDGYEVTAPPLFYRDRYSGTEVRRRMLDDGDWRSLLPESVVEVIDEINGVERIKHLAKKEVSELGGIS,seq_bab0dcb267f46953,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",0.6211307301996009,0.3435971683889851,0.08412743727789451,1.1151347332301105,0.14410872602984237,0.5723968425131438,0.5585836602851346,0.35766203753192827,0.7837517710267461,1.0505909369737736,-0.18272593259930436,1.7276770897267384 +fold5_WT_idx002882,test,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS,MIYGIGLDITELKRIASMAGRQKRFAERILTRSELDQYYELSEKRKNEFLAGRFAAKEAFSKAFGTGIGRQLSFQDIEIRKDQNGKPYIICTKLSQAAVHVSITHTKEYAAAQVVIERLSS,seq_56d24547678c0811,syringaldazine,1.8032269464237412,0.6110482756514455,3.2646238405847803,1.1595108943018126,1.8511791996030706,2.096983550901732,1.2362955505535655,1.6322972945754801,1.4719191711862392,2.098199133813273,1.9694044344217434,1.251856394295719 +fold5_WT_idx002897,test,O=S([O-])(O)=S,MSQSISSSTKAEEVVSVDVSQAKTLLQSGHQYLDVRTQDEFRRGHCEAAKIVNIPYMLNTPQGRVKNQEFLEQVSSLLNPADDILVGCQSGARSLKATTELVAAGYKKVRNVGGGYLAWVDHSFPINTEEEEPSAN,seq_f08f00e3bbea4c31,cu2+,0.8239542057437598,0.06536437086450131,0.6640898568464952,0.8458064606139934,0.41904101787738657,0.8378785789479386,0.6476546726219857,1.1540037228743547,0.8290774384117157,0.7262411331589079,1.0667022405095659,1.049046935575255 +fold5_WT_idx002933,test,CCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1,MKIVPPKPFFFEAGERAVLLLHGFTGNSADVRMLGRFLESKGYTCHAPIYKGHGVPPEELVHTGPDDWWQDVMNGYEFLKNKGYEKIAVAGLSLGGVFSLKLGYTVPIEGIVTMCAPMYIKSEETMYEGVLEYAREYKKREGKSEEQIEQEMEKFKQTPMKTLKALQELIADVRDHLDLIYAPTFVVQARHDEMINPDSANIIYNEIESPVKQIKWYEQSGHVITLDQEKDQLHEDIYAFLESLDW,seq_d22f1b1f1403170f,syringaldazine,1.6279323354562378,0.03796044545178967,1.5834038983072392,1.5360144154087751,1.828514973490298,1.7559269103667687,1.6990680743816653,1.5476894616904104,1.5470764486585593,1.6301286994353035,1.631393017056929,1.5201074557664283 +fold5_WT_idx002973,test,O=C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H]1O,MAAPAPRLISVFSSPQELGASLAQLVVQQAACCLADAGARFTLGLSGGSLVSMLARELPAAAAPAGPASLARWTLGFCDERLVPFEHAESTYGLYRTHLLSKLPIFDSQVITINPALPVEEAAEDYAKKLRQAFQGDSIPVFDLLILGVGPDGHTCSLFPDHPLLQEREKIVAPISDSPKPPPQRVTLTLPVLNAARTVIYVATGEGKAAILKRILEDKEENPLPAALVQPSAGKLCWFLDEAAARLLTVPFEKHSTL,seq_b16caab46614c259,dopamine,2.6908407385813673,0.45743177056286033,2.834936863869512,2.533972677983751,1.771487107628074,2.0754257021664735,2.5812545964149565,2.736586240574928,2.7615406002273133,2.716374663341111,3.5452196030371255,3.3516093305704304 +fold5_WT_idx003058,test,O=C([O-])COP(=O)([O-])[O-],MNKFEDIRGVAFDLDGTLVDSAPGLAAAVDMALYALELPVAGEERVITWIGNGADVLMERALTWARQERATQRKTMGKPPVDDDIPAEEQVRILRKLFDRYYGEVAEEGTFLFPHVADTLGALQAKGLPLGLVTNKPTPFVAPLLEALDIAKYFSVVIGGDDVQNKKPHPDPLLLVAERMGIAPQQMLFVGDSRNDIQAAKAAGCPSVGLTYGYNYGEAIDLSQPDVIYQSINDLLPALGLPHSENQESKND,seq_84715e84f08eae18,h2o2,1.3634452756975037,0.18512167751414332,1.1850130097173668,1.265303171070765,1.0394509717009877,1.3898688165361037,1.7844273169293672,1.5989657863646087,1.1508656426762407,1.084816372793465,0.9254422590259127,2.2102994101602205 +fold5_WT_idx003087,test,N[C@@H](CO)C(=O)O,MPNITWCDLPEDVSLWPGLPLSLSGDEVMPLDYHAGRSGWLLYGRGLDKQRLTQYQSKLGAAMVIVAAWCVEDYQVIRLAGSLTARATRLAHEAQLDVAPLGKIPHLRTPGLLVMDMDSTAIQIECIDEIAKLAGTGEMVAEVTERAMRGELDFTASLRSRVATLKGADANILQQVRENLPLMPGLTQLVLKLETLGWKVAIASGGFTFFAEYLRDKLRLTAVVANELEIMDGKFTGNVIGDIVDAQYKAKTLTRLAQEYEIPLAQTVAIGDGANDLPMIKAAGLGIAYHAKPKVNEKAEVTIRHADLMGVFCILSGSLNQK,seq_04a1c772d1f67ebf,h2o2,0.5062909990291924,0.5050576515537835,0.21034670615863238,0.07031273830635709,1.169988334812413,2.0861520129389297,0.42805813274615834,0.06847653378067642,0.9249771502446229,-0.2610549445708098,0.2713888699822503,0.09426445589269394 +fold5_WT_idx003131,test,CCCCCCCCCCCCCCCCOCC(O)COP(=O)([O-])OCC[N+](C)(C)C,MKGKLLKGVLSLGVGLGALYSGTSAQAEASTNQNDTLKVMTHNVYMLSTNLYPNWGQTERADLIGAADYIKNQDVVILNEVFDNSASDRLLGNLKKEYPNQTAVLGRSSGSEWDKTLGNYSSSTPEDGGVAIVSKWPIAEKIQYVFAKGCGPDNLSNKGFVYTKIKKNDRFVHVIGTHLQAEDSMCGKTSPASVRTNQLKEIQDFIKNKNIPNNEYVLIGGDMNVNKINAENNNDSEYASMFKTLNASVPSYTGHTATWDATTNSIAKYNFPDSPAEYLDYIIASKDHANPSYIENKVLQPKSPQWTVTSWFQKYTYNDYSDDYPVEATISMK,seq_b5f843534a0cceeb,h2o2,2.737266365778202,1.5346913274936682,1.729553724170071,2.0825845327021386,3.4264503297201605,0.7994280364649266,4.874860235474386,1.6464659169466835,2.0039152728873684,4.038574798510136,3.245417192964628,3.5254136179415236 +fold5_WT_idx003132,test,CCCCCCCCCCCCCCCCOCC(O)COP(=O)([O-])OCC[N+](C)(C)C,MKGKLLKGVLSFGIGLGVLYGGSSVQADTSTDQNNTLKVMTHNVYMLSTNLYPNWGQSQRADLIGAADYIKNQDVVILNEVFDNSASDRLLGNLKKEYPNQTAVLGRSNGNEWDKTLGSYSSSTPEDGGVAIVSKWPIVEKIQYVFAKGCGPDNLSNKGFVYTKIKKNDRFVHVIGTHLQAEDSMCGKTSPASVRTNQLKEIQDFIKNKNIPNDEYVLFGGDMNVNKINAENNSDSEYASMFKTLHASIPSYTGHTATWDATTNSIAKYNFPDSPAEYLDYIIASKDHANPSFIENKVLQPKSPQWTVTSWLKKYTYDDYSDHYPVAATISMK,seq_67ce365a551b1cbe,h2o2,2.686885218161386,1.6038277547344189,1.9654895453230625,1.9659843518183102,3.8988114077574227,0.7353493520979604,5.020353435712771,1.647071669501318,1.9814944219492427,3.9932918983197307,2.6029420396956033,3.0580640594384394 +fold5_WT_idx003133,test,CCCCCCCCCCCCCCCCOCC(O)COP(=O)([O-])OCC[N+](C)(C)C,MKGKLLKGVLSLGVGLGALYSGTSAQAEASTNQNDTLKVMTHNVYMLSTNLYPNWGQTERADLFGAADYIKNQDVVILNEVFDNSASDRLLGNLKKEYPNQTAVLGRSSGSEWDKTLGNYSSSTPEDGGVAIVSKWPIAEKIQYVFAKGCGPDNLSNKGFVYTKIKKNDRFVHVIGTHLQAEDSMCGKTSPASVRTNQLKEIQDFIKNKNIPNNEYVLIGGDMNVNKINAENNNDSEYASMFKTLNASVPSYTGHTATWDATTNSIAKYNFPDSLAEYLDYIIASKDHANPSYIENKVLQPKSPQWTVTSWFKNIRIMITLIIIQVEATISMK,seq_b90b25e682fc31d2,h2o2,2.2515391122088584,1.025025997877866,1.303307417986782,1.9659904187924226,3.174554935329649,0.869068743672844,1.9635890905469435,1.6942373208384645,2.0935806746347168,4.509614071859591,2.2533482714569066,2.6881001769702624 +fold5_WT_idx003347,test,N[C@@H](CCSC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O)C(=O)O,MNTGEMKINWVSRYMPLLNKIAEEYSREKPLSGFTVGMSIHLEAKTAYLAITLSKLGAKVVITGSNPLSTQDDVAEALRSKGITVYARRTHDESIYRENLMKVLDERPDFIIDDGGDLTVISHTEREEVLENLKGVSEETTTGVRRLKALEETGKLRVPVIAVNDSKMKYLFDNRYGTGQSTWDAIMRNTNLLVAGKNVVVAGYGWCGRGIALRAAGLGARVIVTEVDPVKAVEAIMDGFTVMPMKEAVKIADFVITASGNTDVLSKEDILSLKDGAVLANAGHFNVEIPVRVLEEIAVEKFEARPNVTGYTLENGKTVFLLAEGRLVNLAAGDGHPVEIMDLSFALQIFAVLYLLENHRKMSPKVYMLPDEIDERVARMKLDSLGVKIDELTEKQRRYLRSWQ,seq_0b5f215cad8e74a1,l-tryptophan,-0.5430895496091094,0.38611642980883726,-0.8166077640601096,-0.6667981603871017,0.0819733630921512,-1.36792702912193,-0.729724915341413,-0.4282844222585179,-0.9679186951795021,0.5393719402767898,-0.20932125956125558,-0.8656585535502058 +fold5_WT_idx003491,test,Cc1onc(-c2ccccc2)c1C(O)=N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O,MKVKYALLSAGALQLLVVGCGSSHHETHYGYATLSYADYWAGELGQSRDVLLAGNAEADRAGDLDAGMFDAVSRATHGHGAFRQQFQYAVEVLGEKVLSKQETEDSRGRKKWEYETDPSVTKMVRASASFQDLGEDGEIKFEAVEGAVALADRASSFMVDSEEYKITNVKVHGMKFVPVAVPHELKGIAKEKFHFVEDSRVTENTNGLKTMLTEDSFSARKVSSMESPHDLVVDTVGTGYHSRFGSDAEASVMLKRADGSELSHREFIDYVMNFNTVRYDYYGDDASYTNLMASYGTKHSADSWWKTGRVPRISCGINYGFDRFKGSGPGYYRLTLIANGYRDVVADVRFLPKYEGNIDIGLKGKVLTIGGADAETLMDAAVDVFADGQPKLVSDQAVSLGQNVLSADFTPGTEYTVEVRFKEFGSVRAKVVAQ,seq_6e0273c73310973e,fad,1.2261518091595627,0.7677624034395902,1.7371797614417008,0.38944442844295457,1.9077788962266933,1.4660367424911291,1.0522746466132555,1.1423936976472455,2.1500823050866176,0.2597691226777722,1.7396371843330733,0.4169213066351827 +fold5_WT_idx003840,test,N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(O)n1,MILSDKDIIDYVTSKRIIIKPFNKDFVGPCSYDVTLGDEFIIYDDEVYDLSKELNYKRIKIKNSILVCPLNYNLTEEKINYFKEKYNVDYVVEGGVLGTTNEYIELPNDISAQYQGRSSLGRVFLTSHQTAGWIDAGFKGKITLEIVAFDKPVILYKNQRIGQLIFSKLLSPADVGYSERKTSKYAYQKSVMPSLIHLDNHKKD,seq_3e1b7ba21bf5ca6f,nadph,0.7199220911907351,0.09166381628931464,1.112593367287082,0.4843853128276746,0.5156730961606373,0.6033375899539372,1.0638296401581735,0.41256546786882753,0.7027941430623716,1.172647223514225,0.45627085533136913,0.675124215743053 +fold5_WT_idx003853,test,[Mg+2],MALAIRSSLRAAAMGRKAFRQAVPVRVAPAQRVRSVTTASAEITAYSVEEKGPKDSLEYRMFFKQGAKEVSCWHEIPLYAGDGHLHYICEIPKETSAKMEVATDEPRTPIKQDVKKGKLRFYPYNINWNYGMLPQTWEDPGHTDATLGAAGDNDPVDVVEIGAAAAKRGGVYKVKPVGVLAMIDDGELDWKVIAISADDPKAALCNDVEDVEKHFPGEIQKVLEWFRDYKIPDGKPANKFGYDNKCMNKEFTLNVIKETHEAYVKLKSGARANSEELSLI,seq_7b8047d1e7b624b6,2-methylpropanal,2.19431622669619,2.0735756281379496,4.232141707030714,2.2444069440352465,4.945589218596072,0.43326041385981096,1.8997898848235244,1.1025744308856458,0.4905791463743666,1.7507591911138394,3.1948454826855213,1.6492158475571563 +fold5_WT_idx004023,test,C[C@@H](C(=O)O)C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MRRCEVNSKPISEYFGIPCENREMAKCLLTSSLSVRTKLLQTGVSLYNTSHGFHEEEVKKILEQFPGGSIDLLKKQNGIGILTLNNPNKMNAFSGVMMLQLLERVIELENWTEGKGLIIHGAKNTFCSGSDLNAVKALSTPESGVALSMFMQNTLTRFMRLPLISVALVQGWAMGGGAELTTACDFRLMTEESVIRFVHKEMGIVPSWGGTSRLVEIIGSRQALKVLSGTLKLDSKEALNIGLTDEVLQPSDETTALEQAQEWLEKFVSGPPQVIRGLKKSVCSARELYIEEALQNERDVLETLWGGPANLEAIAKKGKHTK,seq_e0d98139b646a5aa,hexanal,0.6994633382208235,0.08120365543774255,0.5972378193706382,0.7116675154010416,0.7149205324345466,0.7295861245253739,0.7018700235547148,0.6820683649078653,0.77770250054354,0.6799490763646774,0.8171362036408907,0.5824952214649475 +fold5_WT_idx004042,test,N=c1nc(O)c2c([nH]1)NCC([C@H](O)[C@H](O)CO)=N2,MIFKSLKIFPFYQIYGFRFLKGMIFKKKIHLSKLNKNHDLIHIHSLTLKSIVGKNSWAQRLLQPVVLTLSMGINASLSGNMDDLSYSIDYATVYKEVFKLVENSKFENLLDLSDKISKVVLGDKCKGNWVKVIAETPKGHLLAETGLQIIRRKDGIREIDDQFFIKNLSLYTIIGINPEERVNKQNIIIDLILFKSSINLECKDDFIINTYNIEKLLKEIVKHVEESTFKTIEALALSIARISCISHNIEKIIVKVKKSCALAFAESAGVEIVRSRSCFSSNNYIKSENSIDNEAVYISLGSNLGNRIKFILDAIEKMSIKGIKVLKTSMLYESKPMYFKDQPAFYNAVCKVQTSLHPEQLLFELQLIEKELGRVKVIDKGPRCIDLDIVFYGRKIINSESLIIPHPRVLERSFVLKPLLDISGDLVHPVTGLSIASYFEKIVDHDIKPVLPFLYKNKSIDFSFRSYKAPTYIMAILNLTPDSFFDGGIHSYDSVLIDVEKFINAGATIIDIGGQSTRPGSYIIPLEEEIFRVIPAIKYLQKTYPDILISIDTFRSEVAEQAVKAGASLVNDISGGRYDPKMFNTVARLKVPICIMHMRGNFLNMDNLTDYGTDIIEQITIELEKLLNSAEKSGIPRWNIILDPGLGFSKTLHQNIELLRRFNELKSKNCFNGLPWLLGPSRKRFTGFITGDNMPKDRIWGTVAAVVASISGGCDIIRVHDVYEMYKISKMSDAIWKEIY,seq_1113f6f0ff7300a1,feruloyl-coa,0.038294327183562425,0.10393146976721664,0.27668608432197606,-0.2167805545033813,0.12489959194488987,-0.011167718611563626,-0.059654080592005276,-0.06214989449989361,0.3033808698759368,0.2663592987136223,-0.19873299731450877,-0.03989732749944819 +fold5_WT_idx004104,test,O=C=O,MPFHAEPLKPSDEIDMDLGHSVAAQKFKEIREVLEGNRYWARKVTSEEPEFMAEQVKGQAPNFLWIGCADSRVPEVTIMARKPGDVFVQRNVANQFKPEDDSSQALLNYAIMNVGVTHVMVVGHTGCGGCIAAFDQPLPTEENPGGTPLVRYLEPIIRLKHSLPEGSDVNDLIKENVKMAVKNVVNSPTIQGAWEQARKGEFREVFVHGWLYDLSTGNIVDLNVTQGPHPFVDDRVPRA,seq_c24aab0f336ff5f4,nad+,6.76923646050057,0.122530712652825,7.123479360947599,6.919069277808953,7.235226260917136,7.0653959410483775,6.6939765815447325,6.581522729903192,6.330008659754444,6.710411119288394,6.517217578322219,6.516057095470652 +fold5_WT_idx004169,test,Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)c(=O)nc1O,MKVLVTGGAGFIGSNFVNYMVHKYPNYTFVNVDALTYAGNLENLKPVENAPNYTFVKADITDREKMEKLVADGVDVIVNFAAESHVDRSITEPDTFVKTNIMGTQILLDIARKCNINKYVQISTDEVYGTLGETGYFTEETPLAPNSPYSASKASADLLVRAYHETYGLPVNITRCSNNYGPYHFPEKLIPLMIINALHDKELPVYGDGLNIRDWLYVEDHCAAIDLVIHKGKDGEVYNVGGNNERTNIEIVKRILKELGKSENLIRFVKDRPGHDRRYAIDATKLKTELGWQPKYDFETGIVKTIQWYLDNRDWWERIISGDYQTYYEQQYKQRLEEVQR,seq_06556266b1195919,l-arogenate,0.29534337489562823,0.28987100060348636,0.2750883317706383,0.21219400031732205,0.2538989771187753,0.205532064907337,0.7234716589351055,0.4081112148256789,0.195493361110739,0.0703733085888909,0.382611275066825,0.22665955631497015 +fold5_WT_idx004264,test,N[C@@H](CCSC[C@H]1OC(O)[C@H](O)[C@@H]1O)C(=O)O,MPLLDSFTVDHTRMEAPAVRVAKTMNTPHGDAITVFDLRFCVPNKEVMPERGIHTLEHLFAGFMRNHLNGNGVEIIDISPMGCRTGFYMSLIGTPDEQRVADAWKAAMEDVLKVQDQNQIPELNVYQCGTYQMHSLQEAQDIARSILERDVRINSNEELALPKEKLQELHI,seq_2735f6ee2087dab1,myristoyl-coa,0.053494081534495454,0.438044170589315,0.6294559632379064,-0.12124888608212447,-0.3122903420343962,-0.3711621701924773,0.5521593314514603,-0.037790794520685456,-0.5698511962015488,-0.6841202666058567,0.7325126190013114,0.7172765572913653 +fold5_WT_idx004280,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MTLPNPGSVLASLTELTQVNRTHALLRRVKDLSVNEFVCLLDFITAEFQQFLRAIELINNEALENMLEKVLEAITLKIGQILQAEHTAIFLVDYDKCQLWSKVPQDNGQKFLEIRTPITVGIPGHVASTGQYLNISETATHPLFSPELERQMGYKINNILCMPVVSSKDQIVAVVQLANKTGNIPFNRNDEESFRDFAASIGIILETCQSFYVAARNQRGVTALLRATQTLGQSLDLEATLQIVMEQARILMQADRSTLFLYRKEMGELWTKVAAAADTTQLIEIRIPANRGIVGYVASTGDALNISDAYKDPRFDPTTDRKTGYLTRNILCLPVFNSANELIGVTQLINKQQGSFTASDEEFMRAFNIQAGVALENARLFENVLLEKQYQKDILQSLSDAVISTDMAGRIVTINDAALELLGCPLGDANHKSNKLLWEQNLIGRVVWEIVPIENLQMRLEDSLKSGAKHYVPEQSLIVGIYQLQMSESRVLHETQDYSILTVRDRINPDIFLPWNLPQTPQSQFITPEEVQILERSINLTVNPLTNPEGGVRGGLVVLEDISQEKRLKTTMYRYLTPHVAEQVMALGEDALMVGERKEVTVLFSDIRGYTTLTENLGAAEVVSLLNQYFETMVEAVFNYEGTLDKFIGDALMAVFGAPLPLTENHAWQAVQSALDMRQRLKEFNQRRIIQAQPQIKIGIGISSGEVVSGNIGSHKRMDYTVIGDGVNLSSRLETVTKEYGCDIILSEFTYQLCSDRIWVRQLDKIRVKGKHQAVNIYELISDRSTPLDDNTQEFLFHYHNGRTAYLVRDFTQAIACFNSAKHIRPTDQAVNIHLERAYNYQQTPPPPQWDGVWTIFTK,seq_441df2b0d217a41d,l-glutamate,1.194877959042916,0.4392100010903879,0.5815174191822534,0.896514379434857,0.7091039453273469,1.3770506677918541,2.4048691596640315,0.4936412775051573,1.411695452116268,0.9157453913019706,1.3982829139615214,1.7603589841438994 +fold5_WT_idx004281,test,C[C@@](CO)(OP(=O)(O)O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=N)nc2O)[C@H](O)[C@@H]1O,MNQLPRVGLGTDVHPIEPGRPCWLVGLLFPSADGCAGHSDGDVAVHALCDAVLSAAGLGDIGEVFGVDDPRWQGVSGADMLRHVVVLITQHGYRVGNAVVQVIGNRPKIGWRRLEAQAVLSRLLNAPVSVSATTTDGLGLTGRGEGLAAIATALVVSLR,seq_184f5979a89ea987,l-phenylalanine,0.2457423183129152,0.01669224688080939,0.2065406247596101,0.26155868112380043,0.24453345880219401,0.29455406902297543,0.28789496818286264,0.271489223701588,0.2853854289892772,0.10613662910369237,0.23550217108406102,0.26382792835909075 +fold5_WT_idx004330,test,CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O,MYKIGIILGTRPEIIKMSPVIRELTTKKFFLIHTNQHYSENMDKIFFEELNLKKPDYNLNIGSGSHGDQTGRMLMEIEKVLLKEKPDFVLVQGDTNTVLAGALAASKLGIKIGHIEAGLRSFDRKMPEETNRVLTDHISEFLFAPTKTAANNILKEGISDEKIHIVGNTIVDATIQNLKIAEKNEKVCKFISKITKNEKYFLLTLHRAENTDNFEILSKLVTSINNISKKYEKNIIFPIHPRTHKKLNEFGLINKLENNHLIKIIEPVGYLEFLGLEKNAELIITDSGGLQEEACILNVPCVTLRENTERPETLDVNSNILAGSDPENILNCVEKMLKSNRHWNNPFGDGNSGKIIVNIVFGEKKP,seq_69262c39b6fb3347,l-valine,0.49394893028135567,0.04112754483010081,0.5889146270983172,0.4746358843459364,0.542959759795647,0.4396463516769694,0.4659176922754495,0.4044194113488756,0.587280746213432,0.4022147624690955,0.4977107749851169,0.5357892926047171 +fold5_WT_idx004412,test,O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MSGMRVYLGADHAGYELKQRIIEHLKQTGHEPIDCGALRYDADDDYPAFCIAAATRTVADPGSLGIVLGGSGNGEQIAANKVPGARCALAWSVQTAALAREHNNAQLIGIGGRMHTVAEALAIVDAFVTTPWSKAQRHQRRIDILAEYERTHEAPPVPGAPA,seq_8a81ee3a83e544a8,d-alanine,1.7096829293694509,0.15023547959636163,1.7192741316636257,1.984051800725585,1.7508744138926826,1.675027192167592,1.9411185103128135,1.8569005551084214,1.5968664144044706,1.656800808430286,1.5515570084992947,1.3643584584897368 +fold5_WT_idx004482,test,C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O,MQPTHTLTRLTVIGKLIIASSFFLSLAVQAQQCGQTAPLINERLSYMKDVAGYKAENHLPIEDRIQEEKVINSAMAQAESLGLNGESIKPLMVAQINAAKAIQYRYRADWLSQPEPGWQPKPLDDVRANIGELSTKILEQIAEELKTCKPAEMGDKAHFINTIRQHNLTSADVEAIFSTFNQVKLK,seq_f66914101e8c5673,l-pipecolate,1.77420052698942,0.044919858386868405,1.7664108405504977,1.9664120237639513,1.7941209988702842,1.7113067027749231,1.8657051269660685,1.72214540175635,1.8263496604836575,1.831841565017242,1.7782171721735858,1.4794957775376403 +fold5_WT_idx004616,test,N[C@@H](CS)C(=O)O,MQSWSAPAIPVVPGRGPALRLFDSADRQVRPVTPGPTATMYVCGITPYDATHLGHAATYLTFDLVHRLWLDAGHTVQYVQNVTDVDDPLFERAERDGIDWRTLGDRETQLFREDMAALRVLPPHDYVAATDAIAEVVEMVEKLLASGAAYIVEDAEYPDVYFRADATAQFGYESGYDRDTMLTLFAERGGDPDRPGKSDQLDALLWRAERPGEPSWPSPFGRGRPGWHVECSAIALTRIGTGLDIQGGGSDLIFPHHEYSAAHAESVTGERRFARHYVHTGMIGWDGHKMSKSRGNLVLVSQLRAQGVDPSAIRLGLFSGHYREDRFWSNEVLDEANARLARWRSATALPEAPDATDVIARVRQYLADDLDTPKALAALDGWCTDALSYGGHDTESPRLVATTVDALLGVDL,seq_7bcda4d1d5d0db5e,nadh,0.16402449849223402,0.032806855258902305,0.06296344456699388,0.18546987447871843,0.1452258449352939,0.09776718858608702,0.34515521904531676,0.378713443116674,0.37636398252692793,0.16793572254179923,-0.17192482896565708,0.052575094090186236 +fold5_WT_idx004798,test,CCO,MRAIVLERFGIENIKIEDIDDESPGIPVKITMAGLNPVDYSTVNGNIMYGVKPMPHVPGSEAIGIAMADGNYIKRGDRVIIYNRIFDGTCEQCIKGNEHLCLNGGILGVASNGVYREMIKLPEMNLFKIPDSIDDHVAASMGVGALTAYRALKTMNIEAGKTILVYGAGNTGIFTAQLARIFGLETYVVSRKKDLERYNINVLDSVPEDFKADYIINPLGGSIFEESLRHIKTGGKIVTFGILTGREAKIDIGSLYANEIKIYGSTGGTRKDLLELIKIISMNRIYLPVEKTFSLWDLKEAMNYFKNRSTGRILLKA,seq_277a7b4efccb3877,2-heptyl-4-hydroxyquinoline-n-oxide,-1.5414876926718954,0.993619844663884,-1.1022592056614853,-0.8971407784305473,-1.915561751184164,-0.5824512073888731,-2.248555283664911,-3.103614922291256,-1.8218618116519472,-2.175506130508826,-0.5368411878893483,-1.0310846480475964 +fold5_WT_idx004837,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MIKMSVLHRFYLFFLFTKFFHCYKISYVLKNAKLAPNHAIKNINSLNLLSENKKENYYYCGENKVALVTGAGRGIGREIAKMLAKSVSHVICISRTQKSCDSVVDEIKSFGYESSGYAGDVSKKEEISEVINKILTEHKNVDILVNNAGITRDNLFLRMKNDEWEDVLRTNLNSLFYITQPISKRMINNRYGRIINISSIVGLTGNVGQANYSSSKAGVIGFTKSLAKELASRNITVNAIAPGFISSDMTDKISEQIKKNIISNIPAGRMGTPEEVANLACFLSSDKSGYINGRVFVIDGGLSP,seq_6fc5c8d3c23b255b,dump,2.3308843995329123,0.12361944301096361,2.1322567394751104,2.380103870795056,2.3190720009357113,2.4049236629724526,1.9671236499897797,2.4498885940442037,2.3089004701894846,2.467340792101307,2.404670540855788,2.474563673970226 +fold5_WT_idx005588,test,O=C(O)C(=O)Cc1ccccc1,MTKIAMYNVSPIEVPYIEDWAKKNDVEIKTTDQALTSATVDLAEGCSSVSLKPLGPVDEEVVYQKLSEYGVKCIGLRIVGFNTINFDWTKKYNLLVTNVPVYSPRAIAEMTVTQAMYLLRKIGEFRYRMDHDHDFTWPSNLISNEIYNLTVGLIGVGHIGSAVAEIFSAMGAKVIAYDVAYNPEFEPFLTYTDFDTVLKEADIVSLHTPLFPSTENMIGEKQLKEMKKSAYLINCARGELVDTGALIKALQDGEIAGAGLDTLAGESSYFGHTGLTDSEIPEDYKTLAKMPNVVITPHSAFYTETSIRNMVQICLTDQLTIAKGGRPRSIVNL,seq_aeaf945ddc696d53,atp,1.0146194085992268,0.14787266545515276,0.8856667913417692,0.6279929273494457,0.7055133409679133,1.1899109724041181,1.389726292373754,1.5499692018071578,1.1767959397627201,0.5384022687339926,1.3494775882765049,0.7327387629748932 +fold5_WT_idx005650,test,O=C(O)CC(=O)C(=O)O,MARIPYKVAVIGTGRVGATFAYTMAVVPGIARMTLVDVVPGLAKGVMEDIKHAAAVFRRSITVEAFEDVSKVENADAIVITAGKPRKADMSRRDLANVNAQIIRDIGDKLRDRNPGALYVVVTNPVDVMTMVLDDVIGSKGTVIGTGTSLDTFRFRAAVSELLNVPIVAVDGYVVGEHGEEAFVAWSTVTIKGIHIDQYIKERNINISREQIEKYVKDVAASIIASQGATIWGPAATFQEIVVSHLANESKIIPISLPQNIEGVGRVAVSVPTIISGRLKPLVQLLNEEEQERLKRAAKAIRNVYESILT,seq_b0b7545af6706c03,atp,1.925477831158854,0.3011305735310774,1.521569695986153,1.3842681043028606,1.8408435621800283,2.52542182499432,1.8127699821650387,2.291001901971442,2.0694154194513352,2.0304569916682262,1.9217709298677836,1.857259899001352 +fold5_WT_idx005773,test,O=C(O)[C@H](O)[C@@H](O)CO,MSRNIGVIGLGAMGFGVAQSLLRAGFNVHACDLRPEVLQRFADAGGVPCASPAELGSRCDVVLTLVVNAQQTEAVLFGANGAAAAMQPGKLVIASATVPPGFAEALGRRLAEQGLLMLDAPVSGGAARAASGEMTMMTSGPAEAYSLAEDVLAAIAGKVYRLGAAHGAGSKVKIINQLLAGVHIAAAAEAMALGLREGVDPDALYDVITHSAGNSWMFENRVPHILKGDYTPLSAVDIFVKDLGMVLDTARHSKFPLPLSAAAHQMFMMASTAGHGGEDDSAVIKIFPGIELPGKAE,seq_0d83cf3ddd51d665,(r)-pantothenate,1.633038942377307,0.056070602562446226,1.3811878219790283,1.4464557824599489,1.8765332833367425,1.88400849165359,1.577957147974427,1.6401565125160764,1.7011864429328774,1.6217621929461623,1.6315002334191155,1.5696415145550988 +fold5_WT_idx005905,test,OCC1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O,MKVLLIEKPGVASVVEKEIPVPGEDQTLVKVLACGICGTDYKIFSGGTNANYPVVPGHEIVGVVERSGVFEKGQMVVIDPNRSCGKCDYCRKGMSQFCENLQATGVTEPGGFAEYVLVENSQVYPVRNVPAERAVFAEPLSCVLEGVKMVKHGFYDRILVVGAGSIGVIFGLIFKKIFPGAEIVLAEKDEKRAEYVVQTFGLKVDEPKGEYDLTVECSGTVEGFKTCFEHTGKGGMLLQFSVISKDKMVEISPFEIYRKEMKILGSYLNPFTMKEAVKIIESGEFPFEKLVTDRLDLEGVKEYLSSHKKALMKGIFS,seq_4dc2c0135fe4b4d1,mg2+,0.2205944346186625,0.25365067489411225,0.23832361242218847,-0.18387756363618324,0.26899664219794006,0.40096909333347164,0.17449456912116634,0.3261019365740433,0.30367437218095705,-0.09886891262531494,-0.0679366937587863,0.8440672903771421 +fold5_MD_idx006083,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MEKFVLSLDEGTTSARAIIFDRESNIHGIGQYEFPQHYPRPGWVEHNPEEIWDAQLRAIKDAIQSARIEPNQIAAIGVTNQRETTLVWDKDGKPLYNAIVWQCRRTAEMVEEIKREYGTMIKEKTGLVPDAYFSASKLKWLLDNVPGLREKAEKGEVMFGTVDTFLIYRLTGEHVTDYSNASRTMLFNIKKLDWDDELLELFDIPESVLPEVRESSEVYGYTKKELLGAEIPVSGDAGDQQAALFGQAAFEAGMVKATYGTGSFILVNTDEMVLYSDNLLTTIAWGLNGRVSYALEGSIFVTGAAVQWLRDGIKIIKHASETEELATKLESNEGVYFVPAFVGLGAPYWDQFARGIIIGITRGTGREHLARATLEAIAYLTRDVVDEMEKLVQIKELRVDGGATANDFLMQFQADILNRKVIRPVVKETTALGAAYLAGLAVDYWADTREIAELWKAERIFEPKMDEKTRERLYKGWKEAVKRAMGWAKVVDSAKSN,seq_44ca176bd12851c9,atp,1.6474087533181243,1.006134408915928,2.7004300586216887,1.7790970326077984,1.8690158051182912,0.620804259236178,3.20497454461296,-0.008972070734360349,2.0883496499879732,1.2987433377934068,1.032158941245974,1.889485974691333 +fold5_WT_idx006092,test,O=C(O)CO,MEITNVMEYEEIARQKLPKMVYDYYASGAEDQWTLKENRNAFSRILFRPRILIDVSKIDMTTSVLGFKISMPIMIAPTAMQKMAHPEGEYATARAASAAGTIMTLSSWATSSVEEVASTGPGIRFFQLYVYRDRNVVAQLVRRAERAGFKAIALTVDTPRLGRREADIKNRFTLPPFLTLKNFEGLDLGKMDKSDDSGLSSYVAGQIDRTLSWKDIKWLQTITSLPILVKGVLTAEDTRLAIQNGAAGIIVSNHGARQLDYVPATIMALEEVVKAAQGRVPVFLDGGVRRGTDVFKALALGASGIFIGRPVVFSLAAEGEAGIRKVLQMLRDEFELTMALSGCRSLREITRDHIVTDWDLPRPVASARL,seq_4f1502e54b0fd17e,atp,0.41084967786049276,0.271294110672874,0.32755875630050346,0.13441946999626997,0.5830347594619514,0.31332727609915,0.044326893596240535,0.12455069120412032,1.2575220529895441,0.6682191786695486,0.8527466935967454,-0.19720899330914599 +fold5_WT_idx006350,test,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MDKLFSMIEVEVNSQCNRTCWYCPNSVSKRKETGEMDPALYKTLMEQLSSLDFAGRISFHFYGEPLLCKNLDLFVGMTTEYIPRARPIIYTNGDFLTEKRLQTLTELGIQKFIVTQHAGAKHKFRGVYDQLAGADKEKVVYLDHSDLVLSNRGGILDNIPQASKANMSCMVPSNLAVVTVLGNVLPCFEDFNQKMVMGNIGEQHISDIWHNDKFTSFRKMLKEGHRGKSDLCKNCNNVSVQTEEQYDYVL,seq_daa861abb6b9073b,3-deoxy-d-manno-octulosonate,-1.5502545398855934,0.14452842930244802,-1.5391915418874667,-1.6029522571357782,-1.5715227453092018,-1.6402695186921372,-1.3933289524383583,-1.5806868599769635,-1.479253219247267,-1.7216956712188205,-1.704981455914428,-1.268663177035514 +fold5_MD_idx006396,test,Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(O)O)O2)c(=O)nc1O,MAARRGALIVLEGVDRAGKSTQSRKLVEALCAAGHRAELLRFPERSTEIGKLLSSYLQKKSDVEDHSVHLLFSANRWEQVPLIKEKLSQGVTLVVDRYAFSGVAYTGAKENFSLDWCKQPDVGLPKPDLVLFLQLQLADAAKRGAFGHERYENGAFQERALRCFHQLMKDTTLNWKMVDASKSIEAVHEDIRVLSEDAIRTATEKPLGELWK,seq_0b241437ddbc6020,phosphate,-1.0503165183666823,0.5635521811670039,-1.0128634361570752,-1.3248568836865533,-1.420456482326153,-1.0497225914386377,-0.852713818882976,-1.3313163214032069,-0.8043029459738696,-0.8828619062101012,-0.7892882790897368,-1.0347825184985124 +fold5_WT_idx006495,test,CC(=O)N1c2ccc(O)cc2Oc2cc(O)ccc21,MGVPFFSSLRCMVDLGPCWAGGLTAEMKLLLALAGLLAILATPQPSEGAAPAVLGEVDTSLVLSSMEEAKQLVDKAYKERRESIKQRLRSGSASPMELLSYFKQPVAATRTAVRAADYLHVALDLLERKLRSLWRRPFNVTDVLTPAQLNVLSKSSGCAYQDVGVTCPEQDKYRTITGMCNNRRSPTLGASNRAFVRWLPAEYEDGFSLPYGWTPGVKRNGFPVALARAVSNEIVRFPTDQLTPDQERSLMFMQWGQLLDHDLDFTPEPAARASFVTGVNCETSCVQQPPCFPLKIPPNDPRIKNQADCIPFFRSCPACPGSNITIRNQINALTSFVDASMVYGSEEPLARNLRNMSNQLGLLAVNQRFQDNGRALLPFDNLHDDPCLLTNRSARIPCFLAGDTRSSEMPELTSMHTLLLREHNRLATELKSLNPRWDGERLYQEARKIVGAMVQIITYRDYLPLVLGPTAMRKYLPTYRSYNDSVDPRIANVFTNAFRYGHTLIQPFMFRLDNRYQPMEPNPRVPLSRVFFASWRVVLEGGIDPILRGLMATPAKLNRQNQIAVDEIRERLFEQVMRIGLDLPALNMQRSRDHGLPGYNAWRRFCGLPQPETVGQLGTVLRNLKLARKLMEQYGTPNNIDIWMGGVSEPLKRKGRVGPLLACIIGTQFRKLRDGDRFWWENEGVFSMQQRQALAQISLPRIICDNTGITTVSKNNIFMSNSYPRDFVNCSTLPALNLASWREAS,seq_48da005dbddcb2bf,p-nitrophenyl propionate,0.2538649597938432,6.149120379986566,0.2916526132475763,0.8458460948629093,-0.18566145294246683,-0.18624875592828338,0.35129360442696345,-0.13530039596123677,0.4116047475993111,-0.45104591887427625,0.7675820542166341,0.8289270072913012 +fold5_WT_idx006497,test,N[C@@H](Cc1ccc(O)cc1)C(=O)O,MTAPADTVHPAGQPDYVAQVATVPFRLGRPEELPGTLDELRAAVSARAGEAVRGLNRPGARTDLAALLAATERTRAALAPVGAGPVGDDPSESEANRDNDLAFGIVRTRGPVAELLVDAALAALAGILEVAVDRGSDLEDAAWQRFIGGFDALLGWLADPHSAPRPATVPGAGPAGPPVHQDALRRWVRGHHVFMVLAQGCALATACLRDSAARGDLPGAEASAAAAEALMRGCQGALLYAGDANREQYNEQIRPTLMPPVAPPKMSGLHWRDHEVLIKELAGSRDAWEWLSAQGSERPATFRAALAETYDSHIGVCGHFVGDQSPSLLAAQGSTRSAVGVIGQFRKIRLSALPEQPATQQGEPS,seq_e3da25aee1dd6abd,p-nitrophenyl butyrate,-0.7244889873860838,0.11490644733733435,-0.6619851602025747,-1.0407400881598856,-0.8573855878668496,-0.7138051752699931,-0.43756550023048313,-0.729589850573464,-0.8260901462223021,-0.7669516695790434,-0.6403668406433743,-0.5704098551128666 +fold5_WT_idx006626,test,Oc1ccc(O)cc1,MADVVTEFGALTDYRKGGVEIIDDDPRNYVFSNVFEVAANAAPYERVAVGKNFEYVIESARAEGTSGWFSCAHDEFVLAMDGQIEVHLLKLDNSDAYVDPDSEGAVAIGEALPEGRKMGRIVLRRGHMALLPVGAAYRFYAEQPAAMLFQSIEGAVTVQKWGEICQTEAA,seq_2158e793dfa1a705,malonyl-coa,0.2346011822260164,0.3930983767082079,-0.44006976811869214,0.8229624879608113,0.3648262388315616,0.2834993459797037,0.902707808931019,0.3881267015574198,-0.6486085763288395,-0.17434903268729818,-0.07018087742889023,0.9170974935633687 +fold5_WT_idx006628,test,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1,MFFRVFLHFIRSHSATAVDFLPVMVHRLPVFKRYMGNTPQKKAVFGQCRGLPCVAPLLTTVEEAPRGISARVWGHFPKWLNGSLLRIGPGKFEFGKDKYNHWFDGMALLHQFRMAKGTVTYRSKFLQSDTYKANSAKNRIVISEFGTLALPDPCKNVFERFMSRFELPGKAAAMTDNTNVNYVRYKGDYYLCTETNFMNKVDIETLEKTEKVDWSKFIAVNGATAHPHYDLDGTAYNMGNSFGPYGFSYKVIRVPPEKVDLGETIHGVQVICSIASTEKGKPSYYHSFGMTRNYIIFIEQPLKMNLWKIATSKIRGKAFSDGISWEPQCNTRFHVVEKRTGQLLPGRYYSKPFVTFHQINAFEDQGCVIIDLCCQDNGRTLEVYQLQNLRKAGEGLDQVHNSAAKSFPRRFVLPLNVSLNAPEGDNLSPLSYTSASAVKQADGTIWCSHENLHQEDLEKEGGIEFPQIYYDRFSGKKYHFFYGCGFRHLVGDSLIKVDVVNKTLKVWREDGFYPSEPVFVPAPGTNEEDGGVILSVVITPNQNESNFILVLDAKNFEELGRAEVPVQMPYGFHGTFIPI,seq_3df5c10851ee604f,"2,5-dihydroxybenzoyl-coa",-2.4602863745193533,0.24754668737179308,-2.3422747170811618,-2.3644199682608287,-2.533656719252474,-2.4852601683806173,-2.5910550683699336,-2.7134328983221896,-2.3365381444112336,-2.556816646987823,-2.6147886732639933,-2.0646207408632757 +fold5_WT_idx006793,test,O=C(O)c1ccc(O)cc1,MAVQAPSKTYGFQKAPIQLTFVVVGAGLGGVAASICLRLAGHRVILLEAATELGEVGAGIQIPPPSTKILKAIGVLDAVDKVSIHPHDILVKKYKGELLSTQNLVPYVSEKYDGMYLHIHRADYHKVLVDRAEELGVEIHTNSRVVDIDFEKATVTTATGKQYSGDVIVGYDGVRSQTRALLTGDSSGAYDTGDLAYRALIKVEDMKKVPGLEKFYANPNINFWWGPTMHIVMYFLHEGEICNVVALCPDTLPKGVLKQDASQEELLDLVKGWDQDLTTVFKLITSVSKWRLQDSRELKTWVNSKTGNFIILGDASHSTLPYLASGASQAVEDGAVLAGLFSKIESRDQIPQLLQMTENLRKWRSSQVVRGSHQCQDIYHLPDGELQEIRDSYLYDKQPELGCPNRFADPVFQDFLWGYNAFDEVERAWKEFKAGGNPTYTYPNLYKPKSSGEKDVSGGGAAATLAAGNTPAAPLSASG,seq_6cafe26db26bf469,co2+,-0.5973161990378907,0.46943932711720815,-1.109210366657034,-0.5287438660794811,-0.8059022401333834,-1.172773557141615,-0.3524117391338729,-0.15354259361467204,0.0061170906351877274,0.005245534993407852,-0.8550131026130533,-1.0069271506343918 +fold5_WT_idx006890,test,CC(O)C(O)C1CNc2[nH]c(=N)nc(O)c2N1,MEEKEILWNEAKAFIAACYQELGKEEEVKDRLADIKSEIDLTGSYVHTKEELEHGAKMAWRNSNRCIGRLFWNSLNVIDRRDVRTKEEVRDALFHHIETATNNGKIRPTITIFPPEEKGEKQVEIWNHQLIRYAGYESDGERIGDPASCSLTAACEELGWRGERTDFDLLPLIFRMKGDEQPVWYELPRSLVIEVPITHPDIEAFSDLELKWYGVPIISDMKLEVGGIHYNAAPFNGWYMGTEIGARNLADEKRYDKLKKVASVIGIAADYNTDLWKDQALVELNKAVLHSYKKQGVSIVDHHTAASQFKRFEEQEEEAGRKLTGDWTWLIPPISPAATHIFHRSYDNSIVKPNYFYQDKPYE,seq_5f261369c533f3f8,isomaltose,0.5633411339809751,0.306081053050542,0.6046919673306275,0.6930455599786656,0.13585222074346381,1.5273745469794955,0.5893402352781743,0.7735724203487225,0.7169436445192613,0.3548812250286366,-0.31369589085667526,0.5514054104593797 +fold5_WT_idx006934,test,CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2,MTTETIQSNANLAPLPPHVPEHLVFDFDMYNPSNLSAGVQEAWAVLQESNVPDLVWTRCNGGHWIATRGQLIREAYEDYRHFSSECPFIPREAGEAYDFIPTSMDPPEQRQFRALANQVVGMPVVDKLENRIQELACSLIESLRPQGQCNFTEDYAEPFPIRIFMLLAGLPEEDIPHLKYLTDQMTRPDGSMTFAEAKEALYDYLIPIIEQRRQKPGTDAISIVANGQVNGRPITSDEAKRMCGLLLVGGLDTVVNFLSFSMEFLAKSPEHRQELIERPERIPAACEELLRRFSLVADGRILTSDYEFHGVQLKKGDQILLPQMLSGLDERENACPMHVDFSRQKVSHTTFGHGSHLCLGQHLARREIIVTLKEWLTRIPDFSIAPGAQIQHKSGIVSGVQALPLVWDPATTKAV,seq_444e81a39effe888,eriodictyol 7-o-beta-d-glucoside,0.7278139666708259,0.25144463745993684,0.8258666539828428,0.998530813324839,0.869681371302651,0.5366698989783698,0.4387114409120795,0.0006251861016032256,0.7646769309056546,1.3071490309677998,1.2237586458428713,0.3124696943895474 +fold5_WT_idx007078,test,CC(=O)C(=O)[O-],MAAVSGLVRRPLREVSGLLKRRFHWTAPAALQVTVRDAINQGMDEELERDEKVFLLGEEVAQYDGAYKVSRGLWKKYGDKRIIDTPISEMGFAGIAVGAAMAGLRPICEFMTFNFSMQAIDQVINSAAKTYYMSGGLQPVPIVFRGPNGASAGVAAQHSQCFAAWYGHCPGLKVVSPWNSEDAKGLIKSAIRDNNPVVVLENELMYGVPFEFPPEAQSKDFLIPIGKAKIERQGTHITVVSHSRPVGHCLEAAAVLSKEGVECEVINMRTIRPMDMETIEASVMKTNHLVTVEGGWPQFGVGAEICARIMEGPAFNFLDAPAVRVTGADVPMPYAKILEDNSIPQVKDIIFAIKKTLNI,seq_56769b5578058b86,12(13)-epome,0.18805171851465444,0.3109113558802665,-0.12949300877379788,-0.29644589211712746,-0.6070768563946668,-0.4487558847932559,0.2178004811489016,0.6089591636268541,0.47218268844472433,0.9703255812148388,0.38375315916168695,0.7092677536283867 +fold5_WT_idx007129,test,C[C@H](O)C=O,MSVPVQHPMYIDGQFVTWRGDAWIDVVNPATEAVISRIPDGQAEDARKAIDAAERAQPEWEALPAIERASWLRKISAGIRERASEISALIVEEGGKIQQLAEVEVAFTADYIDYMAEWARRYEGEIIQSDRPGENILLFKRALGVTTGILPWNFPFFLIARKMAPALLTGNTIVIKPSEFTPNNAIAFAKIVDEIGLPRGVFNLVLGRGETVGQELAGNPKVAMVSMTGSVSAGEKIMATAAKNITKVCLELGGKAPAIVMDDADLELAVKAIVDSRVINSGQVCNCAERVYVQKGIYDQFVNRLGEAMQAVQFGNPAERNDIAMGPLINAAALERVEQKVARAVEEGARVAFGGKAVEGKGYYYPPTLLLDVRQEMSIMHEETFGPVLPVVAFDTLEDAISMANDSDYGLTSSIYTQNLNVAMKAIKGLKFGETYINRENFEAMQGFHAGWRKSGIGGADGKHGLHEYLQTQVVYLQS,seq_28b27cb7a219c2c3,mn2+,2.213789961662557,1.0642201066861103,1.496692018908207,2.6992461035424067,3.2341582814319603,1.6670192836319413,1.7370138645102289,1.930701117927139,2.8118399928814974,1.2682794197073552,2.4660407688451498,2.8269087652396836 +fold5_MD_idx007212,test,N=C(N)NCCC[C@H](N=C(O)[C@H](Cc1ccccc1)N=C(O)[C@@H]1CCCN1C(=O)[C@H](CO)N=C(O)[C@H](Cc1ccccc1)N=C(O)CN=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)C(=O)O,MAQACWGCYPWLVLICACAWGHPKSLNQREDVRNCSTSPPYLPVTAVNTTAQLTALREQMLTQNLSAYIIPDTDAHMSEYIGECDQRRAWITGFIGSAGIAVVTERKAALWTDSRYWTQAERQMDCNWELHKEVSTGHIVTWLLTEIPVGGRVGFDPFLFSIDSWESYDVALQDADRELVSITVNLVDLVWGSERPPLPNAPIYALQEAFAGSTWQEKVSNIRSQMQKHHERPTAVLLSALDETAWLFNLRSSDIPYNPFFYSYTLLTDSSIRLFANKSRFSSETLQYLNSSCNSSMCVQLEDYSQIRDSIQAYTSGDVKIWIGTRYTSYGLYEVIPKEKLVEDDYSPVMITKAVKNSREQALLKASHVRDAVAVIRYLAWLEKNVPTGTVDEFSGAKRVEEFRGEEEFFSGPSFETISASGLNAALAHYSPTKELHRKLSSDEMYLLDSGGQYWDGTTDITRTVHWGTPSAFQKEAYTRVLIGNIDLSRLVFPAATSGRVVEAFARKALWDVGLNYGLGTGHGIGNFLCVHEWPVGFQYGNIPMAEGMFTSIEPGYYQDGEFGIRLEDVALVVEAKTKYPGTYLTFEVVSLVPYDRKLIDVSLLSPEQLQYLNRYYQAIREKVGPELQRRGLLEELSWLQRHTEPLSARAAPTTSLGSLMTVSALAILGWSV,seq_5a60fbbf1219899a,ethyl 2-phenylacetate,0.9763633577036976,0.2275349732106069,1.063220014934613,0.8749544296368423,1.021270488103894,0.9594335879684996,1.3270709101877407,0.9661145821311785,1.0016753272506236,0.7708675693450783,0.7239095005217796,1.0551171669567272 +fold5_MD_idx007247,test,CSCC[C@H](N=C(O)[C@H](Cc1c[nH]c2ccccc12)N=C(O)CN=C(O)[C@H](Cc1ccc(O)cc1)N=C(O)[C@H](C)N=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](CC(C)C)N=C(O)[C@H](Cc1c[nH]c2ccccc12)N=C(O)[C@@H]1CCCN1C(=O)CN=C(O)[C@@H]1CCC(O)=N1)C(O)=N[C@@H](CC(=O)O)C(O)=N[C@@H](Cc1ccccc1)C(=N)O,MDARHQPWFLVFATFLLVSGLPAPEKFVKDIDGGIDQDIFDINQGLGLDLFEGDIKLEANGKNSIIGDHKRWPHTIPYVLEDSLEMNAKGVILNAFERYRLKTCIDFKPWSGEANYISVFKGSGCWSSVGNIHAGKQELSIGTNCDRIATVQHEFLHALGFWHEQSRADRDDYVIIVWDRIQPGYEHNFNIYNDSVSDSLNVPYDYTSVMHYSKTAFQNGTESTIVTRISEFEDVIGQRMDFSDYDLLKLNQLYNCTSSLSFMDSCDFELENICGMIQSSGDSADWQRVSQVLSGPESDHSKMGQCKDSGFFMHFNTSILNEGATAMLESRLLYPKRGFQCLEFYLYNSGSGNDQLNIYTREYTTGQQGGVLTLQRQIKEVPIGSWQLHYVTLQVTKKFRVVFEGLRGPGTSSGGLSIDDINLSETRCPHHIWHIQNFTQILGGQDTSVYSPPFYSSKGYAFQIYMDLRSSTNVGIYFHLISGANDDQLQWPCPWQQATMTLLDQNPDIRQRMFNQRSITTDPTMTSDNGSYFWDRPSKVGVTDVFPNGTQFSRGIGYGTTVFITRERLKSREFIKGDDIYILLTVEDISHLNSTSAVPDPVPTLAVHNACSEVVCQNGGICVVQDGRAECKCPAGEDWWYMGKRCEKRGSTRDTVIIAVSSTVTVFAVMLIITLVSVYCTRRKYRKKARANTAAMTLENQHAF,seq_ecf95a5fcc072ebf,l-glutamine,1.1314558210443313,0.029099165211957878,1.122725785942001,1.0225306284646554,1.2548268246046768,1.1928239405115424,1.1317555196196338,1.111273352853931,1.1615765870962316,1.0737410991186191,1.1114911423057838,1.1318133299262394 +fold5_WT_idx007387,test,O[C@@H]1C(c2ccccc2)=CC=C[C@@H]1O,MKLTGEVALITGGASGLGRALVDRFVAEGARVAVLDKSAERLRELEVAHGGNAVGVVGDVRSLQDQKRAAERCLAAFGKIDTLIPNAGIWDYSTALADLPEDKIDAAFDDIFHVNVKGYIHAVKACLPALVSSRGSVVFTISNAGFYPNGGGPLYTATKHAVVGLVRQMAFELAPHVRVNGVAPGGMNTDLRGPSSLGLSEQSISSVPLADMLKSVLPIGRMPALEEYTGAYVFFATRGDSLPATGALLNYDGGMGVRGFLTAAGGADLPEKLNINREGQE,seq_ece49a94962f7630,ampicillin,0.0056351242441684875,0.18512202827781632,0.6122256075702804,-0.400443475890239,-0.04988873873554567,0.333476990088737,0.07138858189612463,0.003895484065469912,-0.26678793673142553,-0.23012948888853801,0.09172478074572954,-0.10911056167890842 +fold5_WT_idx007493,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MPKLIKERVPTPERPVEERIKDFKEVNLGYTFELAKKEAERCLQCPPEYAPCIKGCPVHINIPAFIAKIKEGDIKGALRIIWNDNTLPAITGRVCPQEDQCEGACVVGKVGDPVNIGKLERFVADYAREHGIEEELLREFTEKCDGSKGKVAVVGAGPAGLTCAGELAKMGYKVTIFEALHKPGGVLAYGIPEFRLPKEILDHELKKLKMLGVEIRTDHVVGKTVTLDELLQEYDAVFIGTGAGTPKLLNIPGILLDRIYSANEFLTRINLMKAYEFPEYDTPIAVGKKVIVIGAGNTAMDAARSALRLGAEVTIAYRRGREDMTAREEEIKHAEEEGVKFEFFLQPVEFIGDENGRVKAVKFERTKPLEERDSKGKRKIVGTGEYVTLEADTVIIAIGLEPNKIITEDGRLKTNPDGTIVVDENLMTSIPGVFAGGDAIRGEATVILAMGDGKRAAKAIDEYIRRKRGQNS,seq_6cfc7e5a275298fd,penicillin g,1.7734566590853351,0.5326232802093309,1.7775872511810933,1.980063411727409,1.9022429315368485,1.4723183482452695,0.4405260629232941,0.9801851290064175,2.8234197578319877,1.7007001898765424,2.6915219503697596,1.966001558154728 +fold5_WT_idx007726,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MEILPIPAESFKVGFIGAGKMAESIARGVVASGVLPPNRICTAVHSNLNRRDVFESFGVNVFSTSEEVVKESDVVIFSVKPQVVKKAVTELKSKLSKNKILVSVAAGIKLNDLQEWSGQDRFIRVMPNTPAAVGEAASVMSLGTGATEEDGAIVAMLFGAVGKILKADEKMFDAVTGLSGSGPAYIFLAIEALADGGVAAGLPRELALSLASQTVSSWSCNDG,seq_9514edcc16846ef5,moxalactam,0.6410878979496031,0.35847960492354003,0.38724783570912724,0.5890019020128057,1.025397074815667,0.8484149486743046,1.1203169858697972,1.175090200045108,0.7554962563823231,0.2552932373908615,0.6165000394790758,-0.3618795008830399 +fold5_WT_idx007788,test,N=c1nc(O)c2c([nH]1)NCC(CN(C=O)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2,MKIAVIGQSLFGQEVYKELKNEGHMIVGVFTIPDKDGKVDPLAIEAEKDGVPVFKFPRWRLKGKAITEVVDQYKAVGAELNVLPFCSQFIPMEVIDHPKHGSIIYHPSLLPRHRGASAINWTLIHGDKKGGFTVFWADDGLDTGPILLQRECDVEPNDNVNSIYKRFLFPEGVKGMVEAVRLIATGKAPRIKQPEEGATYECIQKKENSKIDWNQPAEAIHNWIRGNDRVPGAWAEIDGKSVSFYGSTLLENDHFSSNGQPLEIPGASRAALVTKNGLVLFGNDGKMLLVKNLQFEDGKMIPGSQYFKAGVTSTVELSEDENRFAEQMRVVWKSILTNVEKIEDTTDFFKSGAASMDVVRLVEEVKLRAAQLQLQNEDVYMATSFQEFIQMCVRKLRGEDEEEEFNVDYVEKKLNNMTIHIPHQLFINGEFVDAEGGKTYKSINPTDGQAICDVSLAQISDVEKAVAAAKEAFEEGEWGKMNPRDRGKLLYKLADLMEQHQEELATIESIDSGAVYTLALKTHIGMSIQTFRYFAGWCDKIQGCTIPINQARPNRNLTFTKKEPIGVCGIVIPWNYPLMMLAWKTAACLAAGNTVVLKPAQVTPLTALKFAELTALAKFPKGVVNILPGSGSLVGQRLSDHPDVRKLGFTGSTEIGKHIMKSCAVSNVKKVSLELGGKSPLIIFNDCDLDKAVRMGMSSVFFNKGENCIAAGRLFIEESIHDIFLERVVSEIRKMKIGDPLDRSTDHGPQNHKAHLDKLVEYCEKGVKEGAKLVCGGKQVERPGFFFEPTVFTDVQDHMYIAVEESFGPVMIISKFSNGEVDKVLQRANATEFGLASGVFTRDISKALYVSEKLQAGTVFINTYNKTDVAAPFGGFKQSGFGKDLGQEALNEYLKTKCVTVEY,seq_b4ea21e1ab792d6d,zn2+,0.932345173590902,0.4881653574055378,0.7277112057427534,1.2533060281389066,0.9268283232884011,0.78975713054158,0.3892208455281171,1.6540523199693977,1.0382520232389603,1.722614398746971,0.4325952845257469,0.3891141761881868 +fold5_WT_idx007901,test,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MPHIDNDVKLDFKDVLLRPKRSTLKSRSEVDLTRSFSFRNSKQTYSGVPIIAANMDTVGTFEMAKVLCKFSLFTAVHKHYSLVQWQEFAGQNPDCLEHLAASSGTGSSDFEQLEQILEAIPQVKYICLDVANGYSEHFVEFVKDVRKRFPQHTIMAGNVVTGEMVEELILSGADIIKVGIGPGSVCTTRKKTGVGYPQLSAVMECADAAHGLKGHIISDGGCSCPGDVAKAFGAGADFVMLGGMLAGHSESGGELIERDGKKYKLFYGMSSEMAMKKYAGGVAEYRASEGKTVEVPFKGDVEHTIRDILGGIRSTCTYVGAAKLKELSRRTTFIRVTQQVNPIFSEAC,seq_fe4f64357200e822,n-formimino-l-glutamate,-0.8916387589581554,0.1155195938840925,-0.5944445211649393,-0.7938474609474554,-1.037564574234204,-1.225548275233733,-0.33110711197387077,-0.9447939757857248,-0.8812198448560232,-1.0281478347427377,-1.0656087145059585,-1.0141052761369065 +fold5_WT_idx007903,test,O=N[O-],MGAAGSSALARFVLLAQSRPGWLGVAALGLTAVALGAVAWRRAWPTRRRRLLQQVGTVAQLWIYPVKSCKGVPVSEAECTAMGLRSGNLRDRFWLVINQEGNMVTARQEPRLVLISLTCDGDTLTLSAAYTKDLLLPIKTPTTNAVHKCRVHGLEIEGRDCGEATAQWITSFLKSQPYRLVHFEPHMRPRRPHQIADLFRPKDQIAYSDTSPFLILSEASLADLNSRLEKKVKATNFRPNIVISGCDVYAEDSWDELLIGDVELKRVMACSRCILTTVDPDTGVMSRKEPLETLKSYRQCDPSERKLYGKSPLFGQYFVLENPGTIKVGDPVYLLGQ,seq_3159df18adf489c1,n(omega)-methyl-l-arginine,-0.9983988548536289,0.7417623939902281,-1.5513760150773752,-0.22701872250625466,0.4482579738661181,-0.3978056351129612,-1.4555225981109672,-1.10453362474356,-2.547674811044671,-1.4585180919851113,-1.4635602447656288,-0.22623677905587536 +fold5_WT_idx007907,test,CN1C=CC(C2C=CN(C)C=C2)C=C1,MNKRIVTTALALATLLGVALLSGCQDVSTELKAPKYKTGIAETETKMSAFKGQFPQQYASYMKNNEDRIMTDYKGSVPYHKNDNVNPLPKGFKHAQPYLKNLWLGYPFMYEYNETRGHTYAIDDFLNIDRINRFAADGKGNLPATCWNCKTPKMMEWVSQYGDKFWSMDVNEFRAKDKINAHDETIGCANCHDPATMELRLYSEPLKDWLKRSGKDWQKMSRNEKRTLVCAQCHVEYYFTHKDNGPAAKPVFPWDNGFNPEDMYQYYKGHGAKGPDGKPGPFVDWVHAASKVPMIKMQHPEYETFQDGPHGAAGVSCADCHMQYVREDGKKISSHWMTSPMKDPEMRACRQCHADKTGEYLRQRVLYTQQKTFDQLLKAQEMSVKAHEAVRLANAYEGHRAANYEALMAEAREMVRKGQLFWDYVSAENSVGFHNPAKALDTLMTSMECSQKAVDLATEATDFGIAPALAGDIKKLVPPILTLSRKLQQDPEFLKQNPWTRLLPALPKAEQVWE,seq_8c81bbde6c95f2d5,l-arginine,3.1391235877032573,0.21913187713707494,2.597365893734587,3.088990907540999,2.7159857802463536,3.2125749712971476,2.909674426083552,3.0055769755944124,3.9833695113464875,3.2425623335395852,3.60175504941031,3.033380028239136 +fold5_WT_idx007912,test,[No],MNSEPVYPRFPFARPSGDEPPAEFHRLLRECPVSRVELWDGSHPWLVVKHKDVCEVLTDPRLSKVRQRDGFPEMSPGGKAAARNRPTFVDMDAPDHMHQRSMVSAFFNDEYVESRLPFIRDTVQHYLDRLIRAGKDGKEVDLVKHFALPIPSHIIYDILGIPIEDFEYLSGCDATRTNGSSTAAAAQAANKEILEYLERLVDKKTTNPSHDVISTLVIQQLKPGHIEKLDVVQIAFLLLVAGNATVVSMIALGVVTLLEHPDQLSRLLEDPSLSNLFVEELCRFHTASALATRRVATVDIELRGQKIRAGEGIIASNQAANRDPEVFPDPDTFDMFRKRGPEEALGFGYGDHRCIAEMLARAELETVFSTLFQTLPSLKLAIPKSEIQWTPPTRDVGIVGLPVTWDRD,seq_796c486ec0e44a71,1-(5'-phosphoribosyl)-5-formamido-4-imidazolecarboxamide,5.056546795287703,0.610538300979421,4.769704257480139,4.500873252959422,4.685385650180633,5.811536987124073,6.4217918333014525,4.634486721133816,6.2645692823901955,4.855401758699266,4.722067968085603,3.8996502415224317 +fold5_WT_idx007973,test,O=C1O[C@H]([C@@H](O)CO)C(=O)C1=O,MSGDATRTLGKGSQPPGPVPEGLIRIYSMRFCPYSHRTRLVLKAKDIRHEVVNINLRNKPEWYYTKHPFGHIPVLETSQCQLIYESVIACEYLDDAYPGRKLFPYDPYERARQKMLLELFCKVPHLTKECLVALRCGRECTNLKAALRQEFSNLEEILEYQNTTFFGGTCISMIDYLLWPWFERLDVYGILDCVSHTPALRLWISAMKWDPTVCALLMDKSIFQGFLNLYFQNNPNAFDFGLC,seq_44ab2f520f1e6fc8,adp,-1.6398267489322287,0.1382541536197568,-1.3237980475160196,-1.7674633325866806,-1.0584270084941312,-1.9831156182145366,-1.7189947736942086,-1.9842082703063535,-1.864296416684383,-1.6156767904802987,-1.8051875787015428,-1.277099652644134 +fold5_WT_idx007978,test,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MSGDATRTLGKGSQPPGPVPEGLIRIYSMRFCPYSHRTRLVLKAKDIRHEVVNINLRNKPEWYYTKHPFGHIPVLETSQCQLIYESVIACEYLDDAYPGRKLFPYDPYERARQKMLLELFCKVPHLTKECLVALRCGRECTNLKAALRQEFSNLEEILEYQNTTFFGGTCISMIDYLLWPWFERLDVYGILDCVSHTPALRLWISAMKWDPTVCALLMDKSIFQGFLNLYFQNNPNAFDFGLC,seq_44ab2f520f1e6fc8,2-hydroxy-datp,-2.313181785956666,0.29326942280497637,-2.313380603682093,-1.529458722990594,-2.688505392489647,-2.4633772889666714,-3.1835127940931205,-1.9164439488952887,-2.1687113184199163,-2.032286155849412,-2.285504548430835,-2.5506370857490843 +fold5_WT_idx007994,test,[O-][Cl+2]([O-])[O-],MSTDSDAETVDLADGVDHQVAMVMDLNKCIGCQTCTVACKSLWTEGGGRDYMYWNNVETKPGKGYPRNWEESGGGWKSSEHKERKPGQIPDKEDYGDAWEFNHEEIMYNGSDRPLRPDSDPEWGPNWDEDQGTGEYPNSYYFYLPRICNHCTHPSCVEACPRKAIYKREEDGIVLIDQERCRGYRYCVEGCPYKKVYYNATQKTSEKCIFCYPRIEGEGPDGKTFAPACAEDCPPQLRLVGFLDDEQGPIHKLVEEYEVALPLHPEYQTQPNVYYIPPFAPPQHSEDGESVDVDRIPRNYLEELFGERVHDALDTIEREREKVNRGGGSELLDMLTDTNPARKFRLEVFDDD,seq_0b3d9ca3d7f3f229,gtp,0.9501488256773168,0.37742182792071133,1.1309640654413937,0.7289143563302932,0.01829549685098364,1.098055107058675,0.8905583700301459,0.4066418135873294,0.7692201993886517,1.4792782118676193,1.1962307951222382,1.7833298410958376 +fold5_MD_idx008009,test,N=C(O)N=C1N=C(O)NC1(O)C(=O)O,MIALSQFNSLSKDEAAGLLAPCVALPAWGETLVSLRPFASRHALLQTAREAMANWGEDELNAALSAHPRIGEKPTGSQAHAALSRQEESSVDSENERLAQALREGNARYEARFGRVFLIRAKGRSGEEILQALTRRLQHTADEEVAEALAQLREITMLRLEGAIGE,seq_754f31e5145b45b2,ctp,0.9637400383953357,0.43512404252826564,0.6546838837476141,1.6194562454904204,0.9792312340827778,0.5189351390613672,2.152111459280797,0.8643657819880515,1.2300514158239646,0.34404630547370596,1.3162515559024597,-0.04173263689780071 +fold5_WT_idx008032,test,C=Cc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[n-]2)c(C)c5C=C)C(C)=C4CCC(=O)O)C(CCC(=O)[O-])=C3C.[Zn+2],MPSDYAEIRNRVEHYFDRTATRAWARLTTADEKVSKVRQTVREGRDTMRAVMLSRLPDDLTGCRVMDAGCGTGLTTVELARRGADVVAVDISPQLIDIAKDRLPPELRGKVSFHVGDMADPALGQFDYVVAMDSLIYYRAPDIGRVLTELGKRTHSAIVFTVAPKTAFLMAFWWLGKLFPRSNRSPVMIPHALDKLQRHAGDSLIKIDRVARGFYISECLEYRP,seq_72a46cfb6b0fb818,gdp,-1.7438411610991083,0.19541806975092957,-2.0856309705909295,-1.9946695239311043,-1.7423910150441722,-1.5488175422565207,-1.6180433082185743,-1.9849064696222607,-1.5373662778069068,-1.9084621979693366,-1.5509374026866127,-1.4671869028646656 +fold5_WT_idx008055,test,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MAQFYSAKRRTTTRQIITVSVNDLDSFGQGVARHNGKTLFIPGLLPQENAEVTVTEDKKQYARAKVVRRLSDSPERETPRCPHFGVCGGCQQQHASVDLQQRSKSAALARLMKHDVSEVIADVPWGYRRRARLSLNYLPKTQQLQMGFRKAGSSDIVDVKQCPILAPQLEALLPKVRACLGSLQAMRHLGHVELVQATSGTLMILRHTAPLSSADREKLERFSHSEGLDLYLAPDSEILETVSGEMPWYDSNGLRLTFSPRDFIQVNAGVNQKMVARALEWLDVQPEDRVLDLFCGMGNFTLPLATQAASVVGVEGVPALVEKGQQNARLNGLQNVTFYHENLEEDVTKQPWAKNGFDKVLLDPARAGAAGVMQQIIKLEPIRIVYVSCNPATLARDSEALLKAGYTIARLAMLDMFPHTGHLESMVLFSRVK,seq_c96d766582e71409,2-oxohexanoate,0.5278603781233457,0.41288317084028475,0.730492316621821,0.9666649393581445,0.1951965766721825,1.12541583004776,0.8509814527764635,-0.19879237409393846,0.8069031453231819,0.37341702444568425,0.803983463760797,-0.37565859367863796 +fold5_WT_idx008112,test,CC1=CC(=O)c2ccccc2C1=O,MAALLGIVSPVTFTGKHPVNSRSRRRTVVKCSNERRILFNRIAPVYDNLNDLLSLGQHRIWKNMAVSWSGAKKGDYVLDLCCGSGDLAFLLSEKVGSTGKVMGLDFSSEQLAVAATRQSLKARSCYKCIEWIEGDAIDLPFDDCEFDAVTMGYGLRNVVDRLRAMKEMYRVLKPGSRVSILDFNKSNQSVTTFMQGWMIDNVVVPVATVYDLAKEYEYLKYSINGYLTGEELETLALEAGFSSACHYEISGGFMGNLVAMR,seq_9c35fdf52df7f3cf,l-tyrosine,0.3684747579291223,0.14298085046174228,0.36665523260932165,0.149477500826519,1.2711356964173341,0.061710664142041405,0.6852892816807992,0.26342536970793196,0.3236493374243833,-0.09629741072890752,0.35780699842978214,0.30189490878201786 +fold5_WT_idx008133,test,N=C(N)NCCC[C@H](N)C(=O)O,MRHVQEARAVPAEHEARPAPVTMPANGSPYRLGAALLQSLAQEMNALAEQASALLSMPPESLSLDADAFAQIARRNVPRWHFAMLNDTERNTALMTALERGIPAGATVLDIGSGSGLLAMAAARAGAGRVFTCEMNPLLAEIARNVISAHGMSDVITVIGKPSTALDPVRDLGGPVDVLVSEIVDCGLIGEGLLPSVRHAREHLLKPDGIMLPSAARLHGRLVSSDEVLKLNQVTTAGGFDVSLMNTVATRGHFPVRLDTWPHRFLSEAAPLVEFDLARSALEPGERPLALTATADGEVQALAVWFELDMGSGITLSNPPDNPRSHWMQGWVPLDKPVPVKAGETLALRLGWSDFTLRVSI,seq_6999844ed25cc6be,phosphoenolpyruvate,-0.5914163700621088,0.2987863841733036,-0.4681760700104528,-0.6340444568665099,-0.5931177435475316,-0.28620961382750243,-1.0358146997663877,-0.7920182185232155,0.4253415704933049,-0.5015252321214058,-1.2190468659912517,-0.8095523704601347 +fold5_WT_idx008173,test,O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MASIEKVANCIRCLAADIVQGGKSGHPGTPMGMAPMSAVLWTEVMKYNSQDPDWVDRDRFVMSNGHGCALQYALLHMAGYNLTMDDLKGFRQDGSRTPGHPERFVTPGVEVTTGPLGQGIANAVGLAIAEAHLAATFNRPGYNIVDHYTYVYCGDGCLMEGVCQEALSLAGHLALEKLIVIYDSNYISIDGSTSLSFTEQCHQKYVAMGFHVIEVKNGDTDYEGLRKALAEAKATKGKPKMIVQTTTIGFGSSKQGTEKVHGAPLGEEDIANIKAKFGRDPQKKYDVDDDVRAVFRMHIDKCSAEQKAWEELLAKYTAAFPAEGAAFVAQMRGELPSGWEAKLPTNSSAIATRKASENCLAVLFPAIPALMGGSADLTPSNLTRPASANLVDFSSSSKEGRYIRFGVREHAMCAILNGLDAHDGIIPFGGTFLNFIGYALGAVRLAAISHHRVIYVATHDSIGVGEDGPTHQPVELVAALRAMPNLQVIRPSDQTETSGAWAVALSSIHTPTVLCLSRQNTEPQSGSSIEGVRHGAYSVVDVPDLQLVIVASGSEVSLAVDAAKALSGELRVRVVSMPCQELFDAQPDTYRQAVLPAGVPVVSVEAYVSFGWEKYSHAHVGMSGFGASAPAGVLYKKFGITVEEVVRTGRELAKRFPDGTAPLKNSSFSKM,seq_5c6df34d2e567d83,1-(2-carboxyphenylamino)-1-deoxy-d-ribulose 5-phosphate,1.1311045954589738,0.04841084897809145,1.1335898468643903,1.2537222126171705,0.8917012424947659,1.0829030132650328,1.1886874825345124,1.1711373426289275,1.105164345053899,1.3357899476562598,1.2469307075264449,0.901419813948333 +fold5_WT_idx008185,test,CC(=O)C(=O)[O-],MATTAAAAAATLSAAATAKTGRKNHQRHHVLPARGRVGAAAVRCSAVSPVTPPSPAPPATPLRPWGPAEPRKGADILVEALERCGVSDVFAYPGGASMEIHQALTRSPVITNHLFRHEQGEAFAASGYARASGRVGVCVATSGPGATNLVSALADALLDSVPMVAITGQVPRRMIGTDAFQETPIVEVTRSITKHNYLVLDVEDIPRVIQEAFFLASSGRPGPVLVDIPKDIQQQMAVPVWDTSMNLPGYIARLPKPPATELLEQVLRLVGESRRPILYVGGGCSASGDELRRFVELTGIPVTTTLMGLGNFPSDDPLSLRMLGMHGTVYANYAVDKADLLLAFGVRFDDRVTGKIEAFASRAKIVHIDIDPAEIGKNKQPHVSICADVKLALQGLNALLDQSTTKTSSDFSAWHNELDQQKREFPLGYKTFGEEIPPQYAIQVLDELTKGEAIIATGVGQHQMWAAQYYTYKRPRQWLSSAGLGAMGFGLPAAAGASVANPGVTVVDIDGDGSFLMNIQELALIRIENLPVKVMVLNNQHLGMVVQWEDRFYKANRAHTYLGNPECESEIYPDFVTIAKGFNIPAVRVTKKSEVRAAIKKMLDTPGPYLLDIIVPHQEHVLPMIPSGGAFKDMILDGDGRTVY,seq_e3a5cbe5ebaf63d4,ctp,0.2691917463881881,0.16424514768828066,-0.30161127409314437,0.37539868716217895,0.422515056766985,-0.35443224043054744,0.15510650902918866,0.550825293356836,0.48470482355450534,0.7534621416908673,0.11297420838716632,0.4929742584578451 +fold5_WT_idx008186,test,CC(=O)C(=O)[O-],MVHVKMKGSKMLFEALLKEGVDTIFGIPGGAIINVYDELCNYEDKINFYLFRHEQGATHAADGYARVTGKPGVVIVTSGPGATNTVTGIATAYMDSIPIVVITGQVPTSFIGTDAFQEVDVTGITMPITKHNHLVTSIEELPYAIKEMFYVATTGRPGPVLLDFPKDIQTAEGEFNYPDTVEIPGYKPTVKGHPKQIKKAVELLKESKRPVVIVGGGANLSGAMDLVNQFIDKFKVPAVSTLMGRGVNPSDEKLYYEGIGMHGTYYGNYAVANADLIIALGVRFSDRILGNPRTFAKNARIVHVDIDPAEIGKNVRVDVPIVGDLKSVLEEFLKYEIETDFSDWIEELQEIKKKYPLTYKRDGKLIKPQYVVEKVNEVFPDDTVVVADVGQNQMWVAQFYKFKHQRSFLCSGGLGTMGYALPAGIGAKIGAPDKEVVVFAGDGGFQMNIQELMTIKRYNLPVKIIVMDNKALGMVRQWQQLFFNCRYSATILSDNPDFAKIAEAVGIKAMRIEKPDQVDEAIEKLAKSKEPMLIHAVVDPAENVLPMVPPGGDVGTPLIEAPYDETFVERVLKVIEESRRGDER,seq_30ea76828e9653cd,phosphoenolpyruvate,0.2839447103656309,0.8708849692261652,-0.5177562775858157,0.49096718407109197,0.44424422292697985,-0.5277657902856588,1.4983000156945216,0.7822169136025304,0.47248504256443347,-1.5745033203945447,1.150765090039719,0.620494023023052 +fold5_WT_idx008283,test,CCCCCCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MQLVDRVRGAVTGMSRRLVVGAVGAALVSGLVGAVGGTATAGAFSRPGLPVEYLQVPSPSMGRDIKVQFQSGGANSPALYLLDGLRAQDDFSGWDINTPAFEWYDQSGLSVVMPVGGQSSFYSDWYQPACGKAGCQTYKWETFLTSELPGWLQANRHVKPTGSAVVGLSMAASSALTLAIYHPQQFVYAGAMSGLLDPSQAMGPTLIGLAMGDAGGYKASDMWGPKEDPAWQRNDPLLNVGKLIANNTRVWVYCGNGKPSDLGGNNLPAKFLEGFVRTSNIKFQDAYNAGGGHNGVFDFPDSGTHSWEYWGAQLNAMKPDLQRALGATPNTGPAPQGA,seq_9cb137f4583af595,"2,4-dimethylbenzaldehyde",-0.0946639152460663,0.18139084313720952,-0.1808193113904809,-0.04926334310898939,-0.06299290552576664,0.6203115662360106,-0.1966097552922884,-0.29014648327501724,-0.01968823673043152,-0.48759307255270523,-0.1020206559475062,-0.17781695487348792 +fold5_WT_idx008340,test,O=C(CO)COP(=O)(O)O,MDAEAEVVHPVGIEMVHRTRPEDAFPRNWVRLGRDRFAVEAVLPHDHPFFAPVGDDLHDPLLVAEAMRQAAMLAFHAGYGIPLGYHFLLTELDYVCHPEHLGVGGEPTEIGLEVFCSDLKWRAGLPAQGRVGWAVHRGDRLAATGVAATRFSTPKAYRRMRGDVPVEGISLPETAPVPASPAGRARVEDVVLSGTGREGVWELRVDTRHPTLFQRPNDHVPGMLLLEAARQAACLVAGPAGIVPVEARTRFHRYSEFGSPCWIGAVVQPGADEDTVTVRVTGHQDGETVFSTVLSGPRAHG,seq_bd5311f6c3ca32ed,mn2+,0.22180163565736177,0.076400772046155,0.2594351904551,0.21259287900057644,0.16959056432495045,0.17169316868932882,0.2426085372124408,0.02413351728476132,0.24971057689206821,0.29402201528502026,0.29893526973029305,0.2952946376990787 +fold5_WT_idx008436,test,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MSELTLRTIADEDDYESYMASAYSVFLRDPQKDEIEVNRKFTELDRMIGFHDGKKWVATTGAFSRHVVLPGGAVVPVAAVTAVTVSPTHRRRGLLTTMMRHQLADIRSRGESLAMLFASEALIYGRFGYGVATESAELSGQVRELAFRPTVDLGDGTLEEVSAETFLASAPAIYDAVIPGLPGQMSRTPEWWASWTLDSEELQKESGKVRFVLHYESDGTASGFAIYRPKPGWGDAGPNAELHVQEVLGTNPRSYARTWRYLLDMDLVRKIKYHGASVQEELRYLVANHPSLECVVSDAIQVRLVDIPRALAQRRYAADVDVVLEVTDDFLPENSGRYRLRGGLDHASCEITTDDADIALTVRDLGSVYMGGVSLQVLASAGLVTELRAGAVQRAATAFGWPVAPSAPDDF,seq_c1b80e9657a3f792,2-phospho-d-glycerate,0.27742894241054417,0.6813995605022088,1.1485882771333777,0.052833885346595166,1.37603054587826,0.4028092762028327,0.8680421134376352,-0.4163920589533415,0.17384222021617557,-1.2555320569668584,-0.12646568815021053,0.5505329099609759 +fold5_MD_idx008544,test,[Fe+2],MTQKLAVVLFNLGGPDGPDAVRPFLFNLFRDPAIIGAPALIRYPLAALISTTREKSAKANYAIMGGGSPLLPETEKQARALEAALALAMPGVEAKCFIAMRYWHPLTDETARQVAAFAPDQVVLLPLYPQFSTTTTGSSLKAWKKTYKGSGVQTTVGCYPTEGGLIEAHARMIRESWEKAGSPTNIRLLFSAHGLPEKVILAGDPYQKQVEATAAAVAAHLPPQIEWTVCYQSRVGPLKWIGPSTDDEIRRAGGEDKGVMITPIAFVSEHVETLVELDHEYAELAEEVGAAPYLRVSALGTAPEFIDGLAKAVRDSVGKAPGTVSSACGWRCGADWSKCPSREGASA,seq_134faa8940114307,l-homocysteine,0.21047476158230943,1.3603235904196045,-0.0004995911154330734,0.8390742950057257,1.8949294428906087,-1.1410550186466586,0.07176622616998496,-0.4554818715364951,0.14673751607524732,0.8365049066043985,1.6645764811535941,-1.7518047707778779 +fold5_WT_idx008611,test,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MTDTTILQNNTHVIKPKKSVALSGVPAGNTALCTVGKSGNDLHYRGYDILDLAEHCEFEEVAHLLIHGKLPTRDELNAYKSKLKALRGLPANVRTVLEALPAASHPMDVMRTGVSALGCTLPEKEGHTVSGARDIADKLLASLSSILLYWYHYSHNGERIQPETDDDSIGGHFLHLLHGEKPTQSWEKAMHISLVLYAEHEFNASTFTSRVIAGTGSDVYSAIIGAIGALRGPKHGGANEVSLEIQQRYETPDEAEADIRKRVENKEVVIGFGHPVYTIADPRHQVIKRVAKQLSEEGGSLKMYHIADRLETVMWETKKMFPNLDWFSAVSYNMMGVPTEMFTPLFVIARVTGWAAHIIEQRQDNKIIRPSANYTGPEDRPFVSIDDRC,seq_4796163ba867bf60,mg2+,0.5622612741289391,0.10674431635754666,0.8976969856069849,0.6863307871916755,0.5976780230988725,0.5073844160197438,0.4465195371363828,0.6156218201116312,0.4898109282096847,0.2915449493217259,0.5314770664309582,0.5585482281617311 +fold5_WT_idx008614,test,CCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MTDTTILQNNTHVIKPKKSVALSGVPAGNTALCTVGKSGNDLHYRGYDILDLAEHCEFEEVAHLLIHGKLPTRDELNAYKSKLKALRGLPANVRTVLEALPAASHPMDVMRTGVSALGCTLPEKEGHTVSGARDIADKLLASLSSILLYWYHYSHNGERIQPETDDDSIGGHFLHLLHGEKPTQSWEKAMHISLVLYAEHEFNASTFTSRVIAGTGSDVYSAIIGAIGALRGPKHGGANEVSLEIQQRYETPDEAEADIRKRVENKEVVIGFGHPVYTIADPRHQVIKRVAKQLSEEGGSLKMYHIADRLETVMWETKKMFPNLDWFSAVSYNMMGVPTEMFTPLFVIARVTGWAAHIIEQRQDNKIIRPSANYTGPEDRPFVSIDDRC,seq_4796163ba867bf60,mg2+,0.5769860919464593,0.09293688343038697,0.8692889076985811,0.6521800634230692,0.6514758468623454,0.5560923966078308,0.520908049421765,0.5980068580687041,0.5696186905271885,0.3783009386063143,0.4827806479041922,0.49120852034460316 +fold5_MD_idx008690,test,O=C[C@H](O)COP(=O)(O)O,MRHPVVMGNWKLNGSKEMVVDLLNGLNAELEGVTGVDVAVAPPALFVDLAERTLTEAGSAIILGAQNTDLNNSGAFTGDMSPAMLKEFGATHIIIGHSERREYHAESDEFVAKKFAFLKENGLTPVLCIGESDAQNEAGETMAVCARQLDAVINTQGVEALEGAIIAYEPIWAIGTGKAATAEDAQRIHAQIRAHIAEKSEAVAKNVVIQYGGSVKPENAAAYFAQPDIDGALVGGASLDAKSFAAIAKAAAEAKA,seq_85cea152ac521637,n(omega)-(l-arginino)succinate,3.3281949479732846,0.24188521069065239,3.6292378453887624,3.2487486579625804,3.3773438434185388,3.352040185191016,3.294406715962046,2.7767239488834945,3.540081174339543,3.733358260523006,2.9891979357450924,3.3408109123187675 +fold5_WT_idx008801,test,O=P(O)(O)OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,MNSKPMLNAYPDSLGRNLGDIVTLLKTEALQNVFSSFYILPSLYHSDLDRGFSVIDYDLNEQLANREDLDRLKNMGIDLKLDFILNHASAQSPQFRDLVEKGEASAYRDFFIDWNHFWEGHGTMTEEGYIQPDESCLKQMFFRKPGLPILMVEFPDGKKVPYWNTFYQEVHGRQYLGQMDVNIQSPKVWEFYRETLEKIASYGAAIVRLDAFAYAPKTPGKKNFLNDPETWELLQKIHALAEPLGLTLLPEIHAAYDEKIYETLAEKGYATYDFFLPGLVIDAIENRRGTYLAAWAKEIVEKKISTVNMLGCHDGIPLLDLKGLLPEEEIQSLIERIVSRGGMVKNLHGQKNLYYQVNATYYSALGASDEKMLLARAIQMFMPGKPQVWYLDLFAGKNDHEAVRRAGESGHKEINRTNLSTDQITEGLKKDVVQKQLALIRMRNTHKAFSEGAEVAISGGERSLEIRWEYNSAFATLYVNFESGTYTIVESK,seq_3084fb73d645b947,"n6-(1,2-dicarboxyethyl)-amp",2.689195524389923,0.12276394387294154,2.6159738006308415,2.4542952064217793,2.830926096688134,2.855935158566125,3.036154326204651,2.9044015293695726,2.067915583883831,2.6577696825853914,2.7130437950947104,2.7555400644541916 +fold5_WT_idx008843,test,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C,MDNQNGRISIALLPFLAHGHISPFFELAKQLAKRNCNVFLCSTPINLSSIKDKDSSASIKLVELHLPSSPDLPPHYHTTNGLPSHLMLPLRNAFETAGPTFSEILKTLNPDLLIYDFNPSWAPEIASSHNIPAVYFLTTAAASSSIGLHAFKNPGEKYPFPDFYDNSNITPEPPSADNMKLLHDFIACFERSCDIILIKSFRELEGKYIDLLSTLSDKTLVPVGPLVQDPMGHNEDPKTEQIINWLDKRAESTVVFVCFGSEYFLSNEELEEVAIGLEISTVNFIWAVRLIEGEKKGILPEGFVQRVGDRGLVVEGWAPQARILGHSSTGGFVSHCGWSSIAESMKFGVPVIAMARHLDQPLNGKLAAEVGVGMEVVRDENGKYKREGIAEVIRKVVVEKSGEVIRRKARELSEKMKEKGEQEIDRALEELVQICKKKKDEQ,seq_6962b90716feeb84,s-ribosyl-l-homocysteine,-0.02724136588118874,0.3940958187678403,-0.3349629226688978,0.34982425291791,0.15068736486901946,0.1871188979342372,0.24251380290355173,-0.4381400725165224,0.2951044728711564,-0.11096029257310247,-0.45852421040747593,-0.15507495214176348 +fold5_WT_idx008875,test,O=c1nc([O-])ccn1[C@@H]1O[C@H](COP(=O)([O-])OP(=O)(O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O.[Na+].[Na+],MFKISIILPTYNVEQYIARAIESCINQTFKDIEIIVVDDCGNDNSINIAKEYSKKDKRIKIIHNEKNLGLLRARYEGVKVANSPYIMFLDPDDYLELNACEECIKILDEQDEVDLVFFNAIVESNVISYKKFDFNSGFYSKKEFVKKIIAKKNLYWTMWGKLIRKKLYLEAFASLRLEKDVKINMAEDVLLYYPMLSQAQKIAYMNCNLYHYVPNNNSICNTKNEVLVKNNIQELQLVLNYLRQNYILNKYCSVLYVLIKYLLYIQIYKIKRTKLMVTLLAKINILTLKILFKYKKFLKQC,seq_9a7fe2667b7d9b14,l-alanine,0.05044096041971659,1.4994840572583354,0.39047690808660596,0.8234245974439357,1.7534287094526724,1.0457563729232664,-1.9367416572697862,0.9102849218996232,-1.3180479484775782,0.3882721100189378,-0.8249672587185141,-0.7274771511619967 +fold5_WT_idx008993,test,O=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O,MIIQTPSRIHMGLIDLNGSIGRVDGGIGLALEEPNIKIEGKESDDISIEFDKKLIEKYGEDYIKSVRDRVYNTAIKVLDVIGGEGVDLKILSLFPAHSGLGSGTQLSLAVGKLISKIYNKEMNAYNIAKITGRGGTSGIGIGAFEYGGFLIDGGHSFGKGKDKEDFRPSSASKGVKPAPIIFRHDFDWETILIIPKGEHVYGKKEVDIFKKYCPVPLNEVEKICHLVLMKMMPAVVEKNLDDFGEVINKLQYLGFKKVELSLQSDIVKDLINELHKDVYAGLSSFGPTIYAFGDKKLIVEKANDIFDKYGVYGEIIITKANNVGHKIW,seq_5508ed63f2c5fb1b,d-glyceraldehyde 3-phosphate,-0.30704389633296164,0.09364416960844886,0.25740832380853695,-0.14886873600036632,-0.6812552624044289,-0.42377795345456437,-0.27540970369695905,-0.4388865092495543,-0.5557516478224959,-0.2883540405298207,-0.4780621545976119,-0.037481279382351684 +fold5_WT_idx009052,test,CC(C)=CCOP(=O)(O)OP(=O)(O)O,MANRVSNDPDAVSQNEVQAAKRPDIAQNTDNVDSTPYRILTQFLTFPDEAQKGWWEDSGSLLSRLLQVARYDVHDQYATLLFLYKHLIPFMGPYPQRRRCVFEPYGAPIEYSINFQENKKEILRIVLDLVSIPYCTKDNPSHLDCVAAFESTLGQISPKVYNRDLYKHFADDLLPTKKDDEELTLHEMITDSNSLPAVALWGFVLEEGGDVTIKGYINPQPNAKAVGASPRERLNESLQKLDSMVDYSDSLKLVREYTMEGSWHTGDQLVSWDYGPPEVSRIKMYGAAPENVSPATIRDVWTLGGRVDKETSRKGLELAIKLWELIHMQMESPPMDRKREFLMHGMLWHYEVWPGAQYPVPKIYLPAAGTNDGRVAETISKFFYSLGWKERAESYPQMLKDIFPDVDLSQSSRLQTWISFSYTEQGGAYSTVYYQAATRSTEFLAE,seq_2de9ed9dc64b74d0,d-glucose,-1.2453814821459683,0.16807490390582824,-1.5281558154352686,-0.617594801416863,-1.4067049395605418,-1.632172594716638,-0.940263636919689,-1.551823578741418,-0.8160527851166962,-1.329026983532331,-1.2882433911272542,-1.3437762948929821 +fold5_WT_idx009182,test,CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O,MASAILASLLHPSEVLALVQYKLSPKTQHDYSNDKTRQRLYHHLNMTSRSFSAVIQDLDEELKDAICLFYLVLRGLDTIEDDMTIDLDTKLPYLRTFHEIIYQKGWTFTKNGPNEKDRQLLVEFDAIIEGFLQLKPAYQTIIADITKRMGNGMAHYATAGIHVETNADYDEYCHYVAGLVGLGLSEMFSACGFESPLVAERKDLSNSMGLFLQKTNIARDYLEDLRDNRRFWPKEIWGQYAETMEDLVKPENKEKALQCLSHMIVNAMEHIRDVLEYLSMIKNPSCFKFCAIPQVMAMATLNLLHSNYKVFTHENIKIRKGETVWLMKESDSMDKVAAIFRLYARQINNKSNSLDPHFVDIGVICGEIEQICVGRFPGSTIEMKRMQAGVLGGKTGTVLAAAAAVAGAVVINNALA,seq_c1351b6af3dce7f6,chorismate,-0.6975300597034639,0.44452284912963347,-0.0004915349694802895,0.08920867728507142,-0.5765785753650762,-1.4734185804056175,-0.9366881005369448,-1.6591911179875898,-0.014890652627665868,-1.5456255182045657,-0.33368289058973477,-0.523942303633035 +fold5_WT_idx009204,test,NCCCCNCCCN,MAELAKSAVLVSSCTDDLLGDAKQVVVGPNQEDLHSAEAVLNRYSTVGFQASNLARAFSICEMMLTPQSPSPSLMPTEGDQASESPVMVQPTLFVGVTANLFGTGCREAIRFLCTECVPLPNGVEPATPLDDMAGISCDGTGALKPSPCDSRALIHVLVVSGGAMEHDIRRACESYKLSRDGAEEEGEQFHHPVERDRSRSKGTDCHFGNVRYNSSGVASRNLFSCVMRCLVKRLAEAQRKEKANREAAPIPEAYYDVCSWAITPSTLWYMAGLWMADIFTEALQETGEVTDEKVASEEGLKRAKSTVLYWAARNGVPIFSPSLTDGDIMEFILTAGDTGVPLLQLDLVADIHRLNRLAMRSRRTGMMILGGGVVKHHVCNANLMRNGADYAVFLNNAQEFDGSDAGARPGEAVSWGKLRLDSTAVKVYSEVTIVFPLIVVHVFVAWVRMMRSKGKENIRS,seq_bbe6c168a1625914,"2',4'-dihydroxychalcone",0.5400717337274422,0.5228745585709262,0.5935998478567601,0.17547150114118037,0.559326491644206,0.8687707408665353,1.8606121508450344,-0.23555405995533196,0.9684645182573177,0.7760495609059609,0.24340515080514147,-0.40942856509238357 +fold5_WT_idx009224,test,C=C(OP(=O)(O)O)C(=O)O,MAGFKGVKLALKSEERRETVVEVEGVRIGGGSKAVIAGPCSVESWEQVREAALAVKEAGAHMLRGGAFKPRTSPYSFQGLGLEGLKLLRRAGDEAGLPVVTEVLDPRHVETVSRYADMLQIGARNMQNFPLLREVGRSGKPVLLKRGFGNTVEELLAAAEYILLEGNWQVVLVERGIRTFEPSTRFTLDVAAVAVLKEATHLPVIVDPSHPAGRRSLVPALAKAGLAAGADGLIVEVHPNPEEALSDAKQQLTPGEFARLMGELRWHRLL,seq_106b26e6f9be0205,l-aspartate,0.2950496189711983,0.13911934549727736,0.12492236796246015,-0.23973897913131859,0.7081687859159769,0.5707865581792129,0.527132764861276,0.12486448306191056,0.6532873359279117,0.11381801508177558,0.14426766085987364,0.2229871969929047 +fold5_WT_idx009255,test,Nc1c(O)nc(O)nc1NC[C@H](O)[C@H](O)[C@H](O)CO,MAGISQHGKAFIRPKAKAHLLIVEARFHDDLADALLDGATSALEEAGATYDVVTVPGSLEIPAVITFALDGAAEGGTNYDGFVALGTIIRGDTYHFDIVANESSRALMDMSVQDSVCIGNGILTTENDAQAWTRAKRSEGDKGGFAARAALTMIALKEQLGARS,seq_9922dc24b9d26f76,l-glutamate,-2.5428430330779728,2.3858029913465453,-1.986882512928307,-2.164540422905403,-1.9771556615469552,-3.045843404536577,-3.220099631749761,-1.7704367466533988,-1.1420209604922555,-3.7636145800137752,-3.2525155738918885,-3.105320836061404 +fold5_WT_idx009257,test,N[C@@H](Cc1ccccc1O)C(=O)O,MSIGAEIDSLVPAPPGLNGTAAGYPAKTQKELSNGDFDAHDGLSLAQLTPYDVLTAALPLPAPASSTGFWWRETGPVMSKLLAKANYPLYTHYKYLMLYHTHILPLLGPRPPLENSTHPSPSNAPWRSFLTDDFTPLEPSWNVNGNSEAQSTIRLGIEPIGFEAGAAADPFNQAAVTQFMHSYEATEVGATLTLFEHFRNDMFVGPETYAALRAKIPEGEHTTQSFLAFDLDAGRVTTKAYFFPILMSLKTGQSTTKVVSDSILHLALKSEVWGVQTIAAMSVMEAWIGSYGGAAKTEMISVDCVNEADSRIKIYVRMPHTSLRKVKEAYCLGGRLTDENTKEGLKLLDELWRTVFGIDDEDAELPQNSHRTAGTIFNFELRPGKWFPEPKVYLPVRHYCESDMQIASRLQTFFGRLGWHNMEKDYCKHLEDLFPHHPLSSSTGTHTFLSFSYKKQKGVYMTMYYNLRVYST,seq_25ac3e62cec2644b,l-glutamate,-1.0851888291391067,0.3177641492714425,-1.1330865951720357,-0.9502122809612222,-0.7972302465788851,-1.2393809762104242,-1.3366128892620845,-1.2547558821148157,-1.1767546856625737,-1.234724921684088,-0.9636421746402745,-0.7654876391046624 +fold5_WT_idx009431,test,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MIPVTATLIRHRLRHLRHRIRFKSTSVSPFHLPLNHPTYLIWSANTSLGKTLVSTGIAASFLLQQPSSSATKLLYLKPIQTGFPSDSDSRFVFSKLDSLSLRRQIPISISNSVLHSSLPAAKSLGLNVEVSESGMCSLNFRDEKTVTGAPELLCKTLYAWEAAISPHLAAERENATVEDSVVLQMIEKCLKEEMECGVKSEKSDLLCLVETAGGVASPGPSGTLQCDLYRPFRLPGILVGDGRLGGISGTIAAYESLKLRGYDIAAVVFEDHGLVNEVPLTSYLRNKVPVLVLPPVPKDPSDDLIEWFVESDGVFKALKETMVLANLERLERLNGMAKLAGEVFWWPFTQHKLVHQETVTVIDSRCGENFSIYKASDNSSLSQQFDACASWWTQGPDPTFQAELAREMGYTAARFGHVMFPENVYEPALKCAELLLDGVGKGWASRVYFSDNGSTAIEIALKMAFRKFCVDHNFCEATEEEKHIVVKVIALRGSYHGDTLGAMEAQAPSPYTGFLQQPWYTGRGLFLDPPTVFLSNGSWNISLPESFSEIAPEYGTFTSRDEIFDKSRDASTLARIYSAYLSKHLQEHSGVRQSAHVGALIIEPVIHGAGGMHMVDPLFQRVLVNECRNRKIPVIFDEVFTGFWRLGVETTTELLGCKPDIACFAKLLTGGMVPLAVTLATDAVFDSFSGDSKLKALLHGHSYSAHAMGCATAAKAIQWFKDPETNHNITSQGKTLRELWDEELVQQISSHSAVQRVVVIGTLFALELKADASNSGYASLYAKSLLIMLREDGIFTRPLGNVIYLMCGPCTSPEICRRLLTKLYKRLGEFNRT,seq_bbcbf42d1b5be8f3,atp,-0.12491097754779731,1.1713987760399267,-0.11679741787955222,-0.18222873909784842,1.0511831320790845,-0.8524337434878771,1.725999223279537,-1.8176111503466426,-0.6092327208350664,0.6604372897842398,0.1316463655338591,-1.2400720145077067 +fold5_WT_idx009501,test,C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O,MNALPTSLLQRLLERPAPFALLYRPESNGPGLLDVIRGEALELHGLADLPLDEPGPGLPRHDLLALIPYRQIAERGFEALDDGTPLLALKVLEQELLPLEQALALLPNQALELSEEGFDLDDEAYAEVVGRVIADEIGRGEGANFVIKRRFQARIDGYATASALSFFRQLLLREKGAYWTFIVHTGERTLVGASPERHISVRDGLAVMNPISGTYRYPPAGPNLAEVMEFLDNRKEADELYMVVDEELKMMARICEDGGRVLGPYLKEMAHLAHTEYFIEGQTSRDVREVLRETLFAPTVTGSPLESACRVIRRYEPQGRGYYSGVAALIGGDGQGGRTLDSAILIRTAEIEGDGRLRIGVGSTIVRHSDPLGEAAESRAKASGLIAALKSQAPQRLGSHPHVVAALASRNAPIADFWLRGASERQQLQADLSGREVLIVDAEDTFTSMIAKQLKSLGLTVTVRGFQEPYSFDGYDLVIMGPGPGNPTEIGQPKIGHLHLAIRSLLSERRPFLAVCLSHQVLSLCLGLDLQRRQEPNQGVQKQIDLFGAAERVGFYNTFAARALQDRIEIPEVGPIEISRDRETGEVHALRGPRFASMQFHPESVLTREGPRIIADLLRHALVERRP,seq_6f42afaf8439cc3c,1-butanol,0.2730588493631054,0.030872676956794937,0.35790153382148726,0.21888005443586944,0.289986831019304,0.14618293496620194,0.2935807672415698,0.4317475492167534,0.3420581779487307,0.2115509507906842,0.3096346769536107,0.12906501723684272 +fold5_WT_idx009559,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MTNKVVILGSTNVDQFLTVERYAQPGETLHVEEAQKAFGGGKGANQAIATARMQADTTFITKIGTDGVADFILEDFKVAHIDTSYIIKTAEAKTGQAFITVNAEGQNTIYVYGGANMTMTPEDVINAKDAIINADFVVAQLEVPIPAIISAFEIAKAHGVTTVLNPAPAKALPNELLSLIDIIVPNETEAELLSGIKVTNEQSMKDNANYFLSIGIKTVLITLGKQGTYFATKNQSQHIEAYKVNAIDTTAAGDTFIGAFVSRLNKSQDNLADAIDFGNKASSLTVQKHGAQASIPLLEEVNQV,seq_0dc259724428f117,nadp+,1.6431888408797715,0.0345965203149734,1.6672174051472244,1.6268027046599114,1.5509967582505046,1.6502661800180731,1.6046093652510076,1.7880371665263546,1.7538375339951278,1.680132302236851,1.6223151329884395,1.4876738597242194 +fold5_WT_idx009573,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MLIILTGLPGVGKSTFSKNLAKILSKNNIDVIVLGSDLIRESFPVWKEKYEEFIKKSTYRLIDSALKNYWVIVDDTNYYNSMRRDLINIAKKYNKNYAIIYLKASLDVLIRRNIERGEKIPNEVIKKMYEKFDEPGKKYKWDEPFLIIDTTKDIDFNEIAKKLIEKSKEIPKFYVLEENKNKNNNISDKIDKETRKIVSEYIKSKKLDKDKIKEVVELRKEFLKKIKKMEEVDADRVLKEFKDLLNSY,seq_2519e91ef2bb079d,benzaldehyde,0.5347042776895339,0.46756141862767164,0.2953344211358826,0.626052117249619,1.836591906288803,0.17104629000689853,0.5287522988442639,-0.22531241090173826,0.47350131045758725,0.8053092592246085,0.3830467545119389,0.45272083007747554 +fold5_WT_idx009584,test,O=C(CO)[C@@H](O)[C@H](O)CO,MAEHAPRRCCLGWDFSTQQVKVVAVDAELNVFYEESVHFDRDLPEFGTQGGVHVHKDGLTVTSPVLMWVQALDIILEKMKASGFDFSQVLALSGAGQQHGSIYWKAGAQQALTSLSPDLRLHQQLQDCFSISDCPVWMDSSTTAQCRQLEAAVGGAQALSCLTGSRAYERFTGNQIAKIYQQNPEAYSHTERISLVSSFAASLFLGSYSPIDYSDGSGMNLLQIQDKVWSQACLGACAPHLEEKLSPPVPSCSVVGAISSYYVQRYGFPPGCKVVAFTGDNPASLAGMRLEEGDIAVSLGTSDTLFLWLQEPMPALEGHIFCNPVDSQHYMALLCFKNGSLMREKIRNESVSRSWSDFSKALQSTEMGNGGNLGFYFDVMEITPEIIGRHRFNTENHKVAAFPGDVEVRALIEGQFMAKRIHAEGLGYRVMSKTKILATGGASHNREILQVLADVFDAPVYVIDTANSACVGSAYRAFHGLAGGTDVPFSEVVKLAPNPRLAATPSPGASQVYEALLPQYAKLEQRILSQTRGPPE,seq_fec7bc0ccc72d2eb,cyclohexanone,1.1472593294538156,0.1815062406869803,0.8220577504462723,1.2820495612296723,1.7190180257892012,1.2891801206605586,0.6436906261142042,0.916518234291181,1.3545329193204634,1.0081457551416941,1.330648982764581,1.1067513187803277 +fold5_WT_idx009673,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c1,MTLAARLKQEFVSGWKPFEVVWLALFIIAQIWAYVQTPDSWLAMISGISGILCVVLVSKGKISNYFFGLIFAYTYFYVAWGSNFLGEMNTVLYVYLPSQFIGYFMWKANMQNSDGGESVIAKALTVKGWMTLIVVTTVGTLLFVQALQAAGGSSTGLDGLTTIITVAAQILMILRYREQWLLWIGLNILSIFLWAETPAIYLMYSAYLLNSLYGYYNWTKLVKRTN,seq_f50074b7206e1239,l-arabitol,0.010036370830705655,0.1525234389195313,0.19404882452039207,-0.30360502102856823,0.24853616983761928,0.08631701818098514,-0.1403403606527297,0.19791880806478046,0.16716790221148536,0.06318175617645494,-0.1419099166932326,-0.27095147231013017 +fold5_WT_idx009779,test,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O,MNPLSYTDERLDKTLRQLKPLFMKAFSAHDDSDVEWILFAFAPGRVNFIGEHVDYMGGYVCPAAVGDGCHILVGRVKHITDHKLRFSTTRDEYFELGHLGEKDHNKAWTTFIRGATSIRLSHHGVKLGAEPLKGICMMILGTLEMGAGMSASASFGIALLNALSTTITGRYKNPQLTPGRRYAILPRESHDEMIDLVKQGRRIETEFCGVQVGIMDQFASAFSVSNKFMVLDCTALTHKLCDITPVTGDDACFLLIDSMIKHDLLGATSGTYNTVRSDQEQAQEKISKQILGGKPFTFTELVRDPHKYTTTGDAVHFIKSCQKQLTRGEFERGYYNVTEQIRTRDFIALTDASTGLTHEERFREAGRILNEAHEGMRTLMKITTAELDFIHETINQEPGVAGGRMMGGGFGGCIILLLKKNVVDSVVCRVREKFKARFGVENKVYPVVMGDGAFVVSLANKSGPDSNL,seq_e3e62fdac8cebd06,phenylglyoxal,-0.4808910354384219,0.05106465050245837,-0.5667258094062401,-0.5631111857968362,-0.2907887868622151,-0.7463913905216409,-0.4103545245839927,-0.6264156844835999,-0.0954475370601856,-0.6756679770811073,-0.4051792962073667,-0.4288281623810343 +fold5_WT_idx009805,test,O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1,PSKAFETLPNIYLVGPMGAGKTTVGRHLAELLGREFLDSDHEIERKTGATIPWIFEKEGEVGFRTRETVVLNELTSRKALVLATGGGAITQAPNREFLKQRGIVVYLYTPVELQLQRTYRDKNRPLLQVENPEQKLRDLLKIRDPLYREVAHYTIETNQGAARDLAQKILQLILSNKLK,seq_90de29954b5d643a,"9,10-phenanthrenequinone",1.3027286298996739,0.10553549998087175,1.0730166054374495,1.0556225409273758,1.1185811101988061,1.2943743207636105,1.3010096261355848,1.2652472007481115,1.940833362529522,1.1553233892024337,1.1356605871823537,1.6876175558714914 +fold5_WT_idx009914,test,N=C(O)CC[C@@H](N)C(=O)O,MAELKFKTKAQNLKNLQTKLKKAKVLPLVLTSLEELISNEDKVLQDIQTLKANRLIIRSSSLSEDSMKNSNAGAFLSLANIKADSKDELLKALYEVANSMPSKSDEILVQPMLENITLCGVGFSVDKDNFSPYFCLQYDENGSNSSITDGSSKSAKTYYHYRNYLEFKDIRLQKIIELIKELEVLYDCHFLDVEFAFAIQDDKEELFCLQVRPLVMHEKNNLFHSLPKEALYRFYKRFESLKESRSRVLGDKAIFGVMPDWNPAEIIGLRPKRLAFSLYKEIITDNIWAYQRDNYGYRDLRSHPLIHSFLGIPYVDVRLSFNSFIPKKLDENIAQKLVNFYLDKLNKNHELHDKIEFNIVYSCYDFNSSKKLEELLNHGFNENEIKRLEFSLLELTNKIINPRSGFYLKDIQKAYKLKERYDGIINSNFSLIDKIYWLIEECKRYGTLPFAGVARAAFVAMQLLNSLVEIDFITKEEKDDFLNSLNTVSKNLSKQTNHLNFHNKDQFLKDFGHLRAGTYNILSPRYDEDFELYFDADQKDSKVYLQDKAFVFSKEKTRALNALLKEHGLEINACEFFDFLKQAIEGRELVKFEFTRLLSKAIVYIEELGKYYDIEKEDLAHLDIKSILNLYSSLYSINPKEQFIEEINRNKKEYELTQAIKLPSLLCNADEIFSFYNHSIIPNFITQKSITAFTAKENDKDLEGKIVLIYAADPGYDYLFTKNIAGLITCYGGANSHMAIRASELGMPAVIGVGEENFEKYLKAKKINIECESEQIFCL,seq_4e8a4fc43444bd27,d-mannuronate,0.6299083214277006,0.06426192159134853,0.6236751563591822,0.4829234207130219,0.27178168169139216,0.8326439986565309,1.0469514114193954,0.7192362147943778,0.4774332567047976,0.5022702054893156,0.6992753478063691,0.6428925206426235 +fold5_WT_idx010024,test,O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MDKINSRALYTPMHILTFQNALDIAEHFEGLGKVVQVEERTFPDGEVLVRVPEAGPVVVLVARLYPGVNDSVFKLFLALDALNDMGVGRVVVVAPYLPYARQDRRFRPGEPISAKALLKTLANLSVGALVAVDLHKPYIADYVPRVAVRNVYPAEEFAERLKGVDAVVSPDFGSLHRAEAVARILGVPYTYFEKYRDRETGAITLMPRRDLELRGARVAIVDDILSTGGTLVDACKAARTLGASEVYAAVTHCQLLKDAREKAKSCVDRLICTDSILNEFAEVKVGPLLRREVEKLL,seq_b442fd9d49590f6a,2-dehydro-d-gluconate,2.511765717720672,0.6206403041476021,2.1215323184159023,1.5427083267560913,2.4392364793813863,2.726101116888095,3.0442979957183947,2.3699529279773754,2.2185538765454624,2.8284167564117326,3.3619546154768982,2.464902763635376 +fold5_WT_idx010025,test,O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MDRPLLIFSGQSNRPLAQAIAEALGLPLGKSTTLRFANDNLFVRYEESLREGDVFIVQSFVPPVQDHLMELLMMVDAAKGASAARVTAVIPYFSYARSDKKDAPRISITARLIADLLQTAGADRVLTMTLHSPQVHGFFKIPVDHLSAEPVIANYFATRVDLENAVVVAPDAGDLKRASALARRLGLPLAFIDKERVSDTEVRVRMLVGEVEGKTALIVDDEISTAGSLVEAVEALMQAGAKEVYAAATHGVYVGPALDRIAKSPVKEVAATDTCPPKEGPKLRTLTVAPLFAEAIWRIHRGESVSSLFT,seq_a9b6e70dc97e476b,2-oxo-l-gulonate,1.2583174531874224,0.12287980763655071,1.3818147094844646,1.1845228529112957,1.2570582278457074,1.1748691781890146,1.4394980074680315,1.555282130604421,1.0318126637255685,1.2304746618622615,1.1909415374698733,1.136900562313585 +fold5_WT_idx010054,test,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MNAIILAAGFGSRLMPLTKDQPKCMVEYKNKKIIDYEIEALKSAGINEIAVVGGYLNDVLKNYLNKYDIEHFFINSKYDKTNMVHTFFCAKDFMLKCIEEKQDLIISYADIVYFQDCVQKLINAKEELAIVVDKSWCKLWSKRFANPLEDAETLKMTNGYIIELGKKANAYDEIEAQYIGLFKFSYQFLSEVIAFYEMLDRDILYDNKNFENMYMTSFLQALIEKYNNAKAVEIDGNWCEIDFMSDLEVQIEK,seq_88b2d5e581368357,nadph,-0.10044665410794036,0.12304753878164329,-0.07853708995375841,0.11843995531105234,-0.03439378631059864,-0.5200846032247598,-0.29446308562682455,0.2717500041298371,0.07513667893600529,-0.41306427392329337,-0.3366988729338328,0.20744853251676942 +fold5_WT_idx010067,test,O=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c1,MGVMGGTFDPIHYGHLVAASEVADLFDLDEVVFVPSGQPWQKGRQVSAAEHRYLMTVIATASNPRFSVSRVDIDRGGPTYTKDTLADLHALHPDSELYFTTGADALASIMSWQGWEELFELARFVGVSRPGYELRNEHITSLLGQLAKDALTLVEIPALAISSTDCRQRAEQSRPLWYLMPDGVVQYVSKCRLYCGACDAGARSTTSLAAGNGL,seq_d629dc464543a0d7,phenylpyruvate,0.7381817637187866,0.09079760222364541,0.7019806463736774,0.7464561417141492,0.7280997158677908,1.0529106656606708,0.6229583582865692,0.32697384032089516,0.690962300310433,0.8129804506970107,0.8669506859297322,0.8315448320269372 +fold5_WT_idx010179,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MLESANQIIQTIEAAGGEAYIVGGAVRDMLLKREPGDYDLATSLLPEAVMHLFPVVIPTGLDHGTVTVVLDHVPFEVTTFRSESTYSDRRRPDEVTLGVSLEEDLTRRDFTINAMALKPTGLVDLFGGQADLATKVVRTVGRAEDRFDEDALRMIRAFRFMSQLEFTLDPETERAIENKKQHLSSVAVERIAIEFEKLLLGPGRKAALAAMRRTGIGHYMPHMNDVILHQLMLLPFNGVSPDDVWTLVLVAGLHPESLRAWKRSKKQEGRAKTFAPLVHEQTLSDWQRYRLSDEELDHLNQMTGYRHEGRASLPIRRLQDLTVNGRDMMDLGLRKHQIKEALHHLEQQVVHRQLDNEREILLKEVMNWKNQHGTGSSRH,seq_7a7b284d7483b481,3-dehydroquinate,-0.8168497865979057,0.03480125465394379,-0.8417578582215698,-0.74012609597659,-0.8274171227568939,-0.797916510863751,-0.7402110336141662,-0.8360531123010849,-0.7982610354264722,-0.8662730087316409,-0.8476446133654324,-0.8728374747214566 +fold5_WT_idx010229,test,C[C@@H]1N=C(O)N[C@@H]1CCCCCC(=O)O,MTQAATRPTNDAGQDGGNNSDILVVARQQVLQRGEGLNQDQVLAVLQLPDDRLEELLALAHEVRMRWCGPEVEVEGIISLKTGGCPEDCHFCSQSGLFASPVRSAWLDIPSLVEAAKQTAKSGATEFCIVAAVRGPDERLMAQVAAGIEAIRNEVEINIACSLGMLTAEQVDQLAARGVHRYNHNLETARSFFANVVTTHTWEERWQTLSMVRDAGMEVCCGGILGMGETLQQRAEFAAELAELGPDEVPLNFLNPRPGTPFADLEVMPVGDALKAVAAFRLALPRTMLRFAGGREITLGDLGAKRGILGGINAVIVGNYLTTLGRPAEADLELLDELQMPLKALNASL,seq_04359069b0bdd010,shikimate,-0.8803288152219277,1.476337658889846,-1.4124962144560747,-0.2949680368984572,0.14422757904729377,-0.7164243178319732,-1.0454303564418725,-0.5328286304533142,-0.05100943815030956,-1.990397578487109,-1.0900612061030635,-1.8138999524443973 +fold5_WT_idx010488,test,CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCC,MKLRRTATYVTSLLAAVTLALTGASAAAAADAQAAGGYVALGDSYSSGVGAGSYDSGSGDCRRTPKAYPALWAAANSPASFDFVACSGAVTSDVLNKQMGPLNSSTSLVSLTIGGNDAGFADVMTTCVLQSEANCIARVNTAKAFVESTLPGRLDSVYSQVRAKAPSANVVVLGYPRFYKLNGTCVAGLTEGERTAINGAADLLNSVISKRAADHGYAYGDIAAAFTGHEICSGDSWLHSVKWTGINDSYHPTAAGQSGGYLPVLNSKA,seq_3309c7332b56ff48,(s)-malate,1.2681465682038868,0.4575220699489535,1.4835811883923213,0.937999356938866,0.8602515281416875,0.010579200907105069,1.3353535730838177,1.8270982853057136,1.9234018518595566,0.7003341591122549,2.1792723077969147,1.423594230500629 +fold5_WT_idx010518,test,CC(=O)Oc1ccc2c(C)cc(=O)oc2c1,MILRILNLVMLAILARTTFAQLQQVTNFGPNPTNVGIYAYRPSGLPANPALIVAMHYCTGTAQAYYSGTRYATLANTYKFIVIYPNAPDSGGCWDVHTNATLTHDAGGDSLGIASAIRYAINTWGVDRNRVFATGTSSGAMMTNVLAGAYPDLIKAGAAFAGVPYGCFAGPGMWNSQCAQGQLTKTAQQWGDQVRSGYPGYTGSRPKMQIWHGTRDETLNYNNFDEAIKQWTNIFGYSTTATQVQQNSPLSGWTRSTYGPNFQAISAANVPHNIPVQENDVLNWFGITGGGPTTTTTTTGPTQPPTTTTPGGPLQTQWGQCGGIGWTGPTACQPPFTCQYTNDWYSQCR,seq_9c3318c59800ac77,d-galactose,2.5617489862130833,0.10989390168123858,2.4720875528635555,2.087274104773982,2.7067962041790374,2.7150178492289165,2.71713233889504,2.73411369997757,2.4250227525387067,2.6299699120742046,2.561183056878689,2.568892390721127 +fold5_WT_idx010640,test,CCCC(=O)Oc1ccc([N+](=O)[O-])cc1,MPSGENQFYVDKPSRGENYGAYVADELVEFTRKMFPLSYKKEDTFIAGLSMGGYGALINGLKYHETFSHIGAFSPGLMIDDIASRSELLSVTGWSMDFYGNSFGGIDTIKNSDKDYYYLIDQLLENKKEIPKIYLPIGTDDFLLESVRGFKSFVDKREVPLTYIEDDGGHEWDFWDKYVKNFLEWLPLEEKGNYLNSGNVAEHGFRDADAQKAQAALVAWFEETLKK,seq_0cb6cd020c95fc06,nad+,2.6006236996992973,0.0316510152891043,2.6289034175920856,2.6616678626406145,2.671120805059572,2.682188557178397,2.585594173701518,2.5874808037333477,2.7295682434055486,2.5558924565353323,2.3778238820318287,2.525996795114727 +fold5_WT_idx010724,test,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,MGFLRNRIVGITLAGAVALGSAGTGSAAMETAKKKEEPKVKNVIMMVMDGTSSSAPTLARWYKGEPLAMDQIVSGGVRTYSAESAITDSAPAATAMATGRKSNSSYIGVLPSKVNTPGVEKVREKDHYRPVANVLEGAKQKGKATGIIATSEIQHATPAGYSGHHKDRNNFEVLGEQQVYQNMDVVLGGGKESLQPGTKDKSREDGEDLVKVLKDKKYDFVETKDQLLKSKSKKIWGAFSQRDLAYDMDRRATHPEQPTIAEMTKKSIQTLSKDKDGFFLFVEGSKPDWAAHQNDPIGMISDVLAFDNAVKEALDFAKKDKHTMVIAVSDHGNSGISIGNSNTTKGYDTTPVSAYVDPLKKAKMTVEGATGKLKDDLSNIEEAAKLYGLDDLTPAEKEQLKSVKNKKEAASLFTKLLSNRANIGFTTGGHTGEDVFLYSYGPEKPQGLVENTDIAKTMAKAMGFNLDKLTNELFIEAKQAFKKAGASVTIDQKDPANPVLVAARKKAKAEMPVNKNIIRINGKEYELDSVIVESNGSFYVPKEAVQLFKKYAR,seq_4fed8ad0a08da007,"5beta-androstane-3beta,17beta-diol",1.2184127440358918,0.09230693752124841,1.273969619808759,1.0990190348677837,1.3458907384789196,1.1902803118855456,1.4615300250406955,1.1456689685407127,1.2175777419131404,1.4210209383495653,1.134895825203744,0.8942742362700535 +fold5_WT_idx010725,test,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,MPHQNRQGRWCRKGWAVVALTGSMSWMPLANAAEIKNVILMIGDGMGPQQVGMLETYANRAPDSIYQGRSTALYQLAKEGVVGASLTHPEDAVVVDSACSATQLSTGIFTGGEVIGIDSEGNRVETVLELAKRVGKATGLVSDTRLTHATPAAFAAHQPHRSLENAIAEDMLMTGPDVMLSGGLRHFVPYSVSEPGESAGSVETLMQGAWSPTSKRKDERNLLQEAADQGYGLAFTRDQMAALNGTKVLGLFANSGMADGISFRDSHDDPQRQQPTLHEMTQKALSMLEQDDDGFFLMVEGGQIDWAAHSNDAGTMLNELIKFDEAVQGVFDWARDRDDTIILVTADHETGAFGFSYSSANLPAAQKKSGPAFADQDYAPNFNFGDFSILDSLYEQKQTYYELLSDFEALPQGERTPARLMAAVNGNSDFQITEAQAAEVLANKPNPYHVDGHSYLGVSEVPAVHDFDAFFPYNDRGNLLARALATQQNTVWGTGTHTHTPVNVFAWGPANDILPVSSILHHSEIGQYLKTVVAK,seq_0e7d6f85d878716b,5beta-dihydrotestosterone,4.26917396004581,0.6820794150009313,3.6851813142223055,4.523237909793062,4.726801003562155,2.9687156322238253,4.388893222050214,4.566330135035865,4.52211880171577,4.76518167638428,3.976402436976217,4.568877468494414 +fold5_WT_idx010751,test,N[C@H](COP(=O)(O)O)Cc1cnc[nH]1,MKKLDYHFHSHFSADSEELPRKHVTEAIAHGLEEICFTEHRDFYFPGMDFSLNLPEYFQEINRLQAEFKDKIKIKIGLEMGIDLRFKSEINQFIDSAPFDFVIASVHEIGDIEVYDGTEFYLQKIKEEAQREYLLACLDVVQNFENYNSFGHLDYVARYGPYTDKSIKFAENREILFEILRALASKEKALEINTRLFDDPKTEQFYSDLLINFKKLGGKFITLGTDSHIAKRDWLSIHKARTLIKKAGFHELATFSGMKIDKNKKSIKE,seq_149449d0a1c56d2b,nad+,2.222753167487995,0.038054755947079855,2.150939041398188,2.219931576961979,2.0887237137525214,2.264652834483307,2.315636900084885,2.0624778842828917,2.3406981777236804,2.2803783319245317,2.2662939012514647,2.2377993130164984 +fold5_WT_idx010802,test,O=C(O)C1(O)C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@H](O)COP(=O)(O)O)O1,MQQKLENIKFVITDVDGVLTDGQLHYDANGEAIKSFHVRDGLGIKMLMDADIQVAVLSGRDSPILRRRIADLGIKLFFLGKLEKETACFDLMKQAGVTAEQTAYIGDDSVDLPAFAACGTSFAVADAPIYVKNAVDHVLSTHGGKGAFREMSDMILQAQGKSSVFDTAQGFLKSVKSMGQ,seq_0a53934b096d842d,glyoxylate,-0.9344422857459319,0.5727745848695455,-1.0936391294920158,-1.0594353196999244,-0.9075739847323513,-0.9582887164667674,-0.8952065077331451,-0.8098807827309503,-0.7491087981725263,-1.0598178374447933,-0.9276447285998827,-0.8838270523869621 +fold5_WT_idx010811,test,Cc1cc(=O)oc2c(F)c(OP(=O)(O)O)c(F)cc12,MPPSPLDDRVVVALSRPVRPQDLNLCLDSSYLGSANPGSNSHPPVIATTVVSLKAANLTYMPSSSGSARSLNCGCSSASCCTVATYDKDNQAQTQAIAAGTTTTAIGTSTTCPANQMVNNNENTGSLSPSSGVGSPVSGTPKQLASIKIIYPNDLAKKMTKCSKSHLPSQGPVIIDCRPFMEYNKSHIQGAVHINCADKISRRRLQQGKITVLDLISCREGKDSFKRIFSKEIIVYDENTNEPSRVMPSQPLHIVLESLKREGKEPLVLKGGLSSFKQNHENLCDNSLQLQECREVGGGASAASSLLPQPIPTTPDIENAELTPILPFLFLGNEQDAQDLDTMQRLNIGYVINVTTHLPLYHYEKGLFNYKRLPATDSNKQNLRQYFEEAFEFIEEAHQCGKGLLIHCQAGVSRSATIVIAYLMKHTRMTMTDAYKFVKGKRPIISPNLNFMGQLLEFEEDLNNGVTPRILTPKLMGVETVV,seq_07e6efb399c7bb5c,nadh,-0.9446596072279199,0.061593215423085046,-1.0140837930810322,-0.8745746184894957,-1.0629879806065063,-1.1685533301654645,-0.8073348416926894,-0.827792877317506,-0.8604316067057348,-0.990395740222113,-0.8080742168656886,-1.0323670671329679 +fold5_WT_idx010869,test,N[C@H]1[C@H](O)[C@@H](COP(=O)(O)O)OC(O)[C@@H]1O,MLLSKKSEYKTLSTVEHPQYIVFCDFDETYFPHTIDEQKQQDIYELEDYLEQKSKDGELIIGWVTGSSIESILDKMGRGKFRYFPHFIASDLGTEITYFSEHNFGQQDNKWNSRINEGFSKEKVEKLVKQLHENHNILLNPQTQLGKSRYKHNFYYQEQDEINDKKNLLAIEKICEEYGVSVNINRCNPLAGDPEDSYDVDFIPIGTGKNEIVTFMLEKYNLNTERAIAFGDSGNDVRMLQTVGNGYLLKNATQEAKNLHNLITDSEYSKGITNTLKKLIGS,seq_8e05e6865f2072e5,nadph,1.4361611567873216,0.03964777826544097,1.399650718248133,1.4354746090454682,1.2414286582164755,1.4846390797062312,1.5026393940638993,1.4881337065243754,1.5192891104713735,1.4256090626575588,1.3775347576238128,1.4872124713158867 +fold5_WT_idx010919,test,O=[N+]([O-])c1ccc(OS(=O)(=O)O)cc1,MQKISIIFNLFLSLGCLAFTFNGSASETKNEWITLGTMAGPIPNAKHSQPANAMLVNGNTYVVDAGDGTAGQLAKVGLDIKNVDAVFLSHLHFDHTGGLPAILSLRWQTSARNELVVYGPPGTQQTVDGIFEYMTYGTLGHYGVPGQVPAPANTNIKVVEVEDGTQLKLPDFTVDVIRNSHYSWPKGSEEWKKFQALSFKFSLQDYTVVYTGDTGPSSAVEKLSSGVDLLVSEMMDIDHTVNMIKETNPQMPKGKFIGIHKHLSKHHLSPKQVGELAKAANVGSLVITHMAPGLDTQAEIDFYTKQVASEYKGPISVAQDLNRYELKR,seq_1c8c30c2b057a0b9,3-phosphohydroxypyruvate,2.3225074548645397,0.1568420038868874,2.404003074244812,2.224451572134446,2.4887971930727155,2.6009841973118952,2.549966315789034,2.2184676459461903,2.4778951389681785,2.4063777475876327,2.3482057100829308,1.5059259535075595 +fold5_WT_idx010927,test,CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl,MQPKIYWIDNLRGIACLMVVMIHTTTWYVTNAHSVSPVTWDIANVLNSASRVSVPLFFMISGYLFFGERSAQPRHFLRIGLCLIFYSAIALLYIALFTSINMELALKNLLQKPVFYHLWFFFAIAVIYLVSPLIQVKNVGGKMLLVLMAVIGIIANPNTVPQKIDGFEWLPINLYINGDTFYYILYGMLGRAIGMMDTQHKALSWVSAALFATGVFIISRGTLYELQWRGNFADTWYLYCGPMVFICAIALLTLVKNTLDTRTIRGLGLISRHSLGIYGFHALIIHALRTRGIELKNWPILDIIWIFCATLAASLLLSMLVQRIDRNRLVS,seq_9ea60071b4ea84cb,nad+,3.6707432684712074,1.6583737294985603,4.3201744959902255,3.1775703209221953,3.030989640438778,4.1272033444357845,4.409259556853198,3.414234626532361,4.327031966992101,3.953579077116229,3.4236479844316987,2.5237416709995024 +fold5_WT_idx011003,test,NC1C(O)O[C@H](CO)C(O[C@@H]2O[C@H](CO)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@H](O)C2N)C1O,MRYLATAAVLAGAGLASAYSVPANLQQIYNKHKTGTCQNKLQDGFSDGISGPGTSAYCGDIQGAIFLHSSANGGQYDNMDIDCDGANNSGGDCANDPSGQSMTAFMDTVKQYGISDLDANIHPYVVFGNSGSSPTFDPQQYGMQPLSVMAVVCNNQLFYGVWGDTNGDIATGEASISLAKLCFPNDGITGDNGHDQDDVLYIGFTGQDTVPGASAAWTASDTSTFEESIKGLGDRLVAKLSA,seq_ab5fc15dcf41f1e0,d-mannitol,1.0128482605601958,0.8411071295441142,0.9163238890943133,1.5013919844029153,1.4138639477978527,2.0482379998305134,0.42507790576588755,1.4994750195005229,0.18011099581194678,-0.41207923602803065,1.2017847618172366,1.3542953376088005 +fold5_WT_idx011031,test,COc1cc2c(=O)c(-c3cc4c(cc3OC)OCO4)coc2cc1O[C@@H]1O[C@@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,MHAMTFKAILLLGLLALVSTSASIAFAKEVRATITEVPPFNRNSFPSDFIFGTAASSYQYEGEGRVPSIWDNFTHQYPEKIADGSNGDVAVDQFHHYKEDVAIMKYMNLDAYRLSISWPRILPTGRASGGINSTGVDYYNRLINELLANDITPFVTIFHWDLPQALEDEYGGFLNHTIVNDFRDYADLCFNLFGDRVKHWITVNEPSIFTMNGYAYGIFAPGRCSPSYNPTCTGGDAGTEPDLVAHNLILSHAATVQVYKKKYQEHQNGIIGISLQIIWAVPLSNSTSDQKAAQRYLDFTGGWFLDPLTAGQYPESMQYLVGDRLPKFTTDEAKLVKGSFDFVGINYYTSSYLTSSDASTCCPPSYLTDSQVTFSSQRNGVFIGPVTPSGWMCIYPKGLRDLLLYIKEKYNNPLVYITENGMDELDDPSQSLEESLIDTYRIDSYYRHLFYVRSAIGSGANVKGFFAWSLLDNFEWNEGFTSRFGLNFVNYTTLTRYHKLSATWFKYFLARDQEIAKLDISAPKARWSSSTMIKEEKRKPKWAIQAF,seq_a171d2329acb0ebe,benzyl alcohol,2.244594164888846,0.264381291138827,2.379798532917587,2.1518481923877477,2.2254833555679534,2.2805790393632073,1.9746677831108896,2.1985770215887883,2.406878720515585,2.306404158988636,2.349858612423538,2.17184623202452 +fold5_WT_idx011198,test,O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,MDSNGYLVVGVVAFALPCSFRVSLTDSVPLFSPVHDAASLTRNSFPAGFIFGAGSSAYQFEGAAKEGGRGPSIWDTFTHNHPEKIRDGANGDVAVDQYHRYKEDVKIMKDMNLDSYRFSISWPRILPKGKLSGGVNQEGINYYNNLINELLANGVLPYATLFHWDLPQALEDEYGGFLSSHIVDDFQDYADLCFKEFGDRVKFWTTLNEPWLFSQGGYATGATAPGRCTGPQCLGGDAGTEPYIVTHNQILAHAAAVHVYKTKYQAHQKGKIGITLVSNWFIPLAENSTSDIKAARRAIDFQYGWYMEPLTKGEYPKNMRALVGSRLPKFTKWQAKLVNGSFDFIGLNYYSSGYINGVPPSNDKPNFLTDSRTNTSFERNGRPLGLRAASVWIYFYPRGLLDLLLYTKEKYNNPLIYITENGMNEFNDPTLSVEEALMDIYRIDYYYRHFFYLRSAIKAGANVKGFFAWSFLDCNEWFAGFTVRFGLNFVDYKDGLKRYPKLFAQWYKNFLKRN,seq_6df4cc969372be91,d-sorbose,1.3342098353294474,0.08935426978176753,1.3431683827630818,1.1600684591686183,1.2972997957889798,1.3943009400425301,1.2013995089610876,1.3708266485624874,1.3766159591508282,1.4096163697089,1.36468391186744,1.4241183772805195 +fold5_WT_idx011243,test,OC[C@H]1O[C@@](CO)(OC[C@@]2(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O,MISPLLKTLPLLAAVYAAELDLPNLSALNKRQDNSSASTECSLDQTVAPGNLTLCGNATLFTTFRPKARFIAPEGWMNDPMGLYQRADGSIHAGYQSHPKHIQWGNISQGAAYSSDFTSWTDFNGSEGYKTIWPSQIYDIRGVFDGSIIKEGIDGYPTILYTSTSFGPLGATLNEAEGTETQSLAYTTDDGASWIKLGYGAGQNPVIYEWPETNLTGFRDPYVFQSPRLEALLANTTSITNATGDHFATISGGVHGDGARLFLYRQHTTGEFIKWTYLGPLVTTGYKESYGEWSGNYGINFETAGVTRLNPAGAAWDNGSDTTAVDFVTFGTEQGRADHQNHWPLWAAVDYEVRDNGSIEAVIAYSGVQDWGRSYAYASFPVEGYRQVSVGWIYEDDDNVILAKQFGYQGAFTLFRDLFVKVVENVSPSTPGLFEQASWSTKNSTDGMSVTVTTLGQRVVPETLAAYKGNSTVSTLAPVMLNESAAAYTPFSSQPTDRFYALTGSFEFGLNTTAKAGFRVLASEEEYTDIWFDPASENLTVVRTASSLIKSFGNDTELAKVKLYEIVGAESKTLNLTVFVDGSVIEIYANDEVALSTRAYPWLANSTGAGLLADGTTAGDVVGVSGLELWDGLVDAWPARPANTSQGLVWDGPTAAMYGLFAGY,seq_3166ea6f1ccda147,pyruvate,0.4084900476297137,0.0997306790549343,0.37733315677676516,0.2870324135436597,0.7281363414942983,0.38353360431982586,0.31649886141044714,0.3878922776560533,0.39783440715981,0.40018391747885207,0.3809225179037985,0.4255329785536274 +fold5_WT_idx011307,test,OC[C@H]1O[C@@H](OC2[C@@H](CO)O[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,ASSFEWFGSNESGAEFGSGNIPGVEGTDYTFPNTTAIQILIDAGMNIFRVPFLMERMIPTEMTGSLDTAYFEGYSEVINYITGKGAHAVVDPHNFGRYYGTPISSTSDFQTFWSTLASQFKSNDLVIFDTNNEYHDMDESVVVALNQAAIDGIRDAGATTQYIFVEGNAYSGAWTWTTYNTAMVNLTDPSDLIVYEMHQYLDSDGSGTSDQCVSSTVGQERVVDATTWLQSNGKLGILGEFAGGANSVCEEAVEGMLDYLAENSDVWLGASWWSAGPWWQDYIYSMEPPNGIAYESYLSILETYF,seq_38589386c1334016,h2o2,1.0774101458479544,0.39345153684379386,-0.16322289837496362,1.2484753243250015,1.619846769651946,0.7794111742896164,0.8891756842517049,1.5589723427437523,1.5517403106843681,1.6055996744516472,1.1063767452904958,0.5777263311659766 +fold5_WT_idx011331,test,CC(O)=N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O,MKVRAIKSFLATTMAMTFLVSMGQGSILTKANTINNMKYVTEAFGAIPTEEQVSYQKEELTAFIHFGVNTFTGREWGDGTENPEIFNPTNLDADQWVKTLADAGFGRVILTAKHHDGFCLWDSAYTKHDVASSPWKNGKGDVVKEVSEACAKYNIKFGVYLSPWDQNSEHYGEGNGGDYNEFYMNQLRELLTNYGPIAEVWMDGAKGSNVKQEYNFEEWFALIKELQPECLIFSPQGPDIRWIGNEKGYAGEPCWSTIDIEKMKERENPTYLNNGEEGGSDWVVGESDVSIRPGWFYHESQDNEVKSLEKMMDIYFKSIGRNSVLLLNVPPNKEGKLHENDVNRLKEFGETIKELFNDDLALNKEVIVDSFANRDETYGANKIVDGDYDTYWAPDNSSKTGTIEIDLGGSKEFDVISLQEYIPLGQRVSSFNIEVLQGENWNKVYEGKTIGYKRLIRISPTKGEKIRINITGSLEVPLINNVGVYKQPISIELPSGPPAGLKVLNDDNKGNELEQFNFSDGWVYETIHGENDLGGDAHYTSKTNATVNIKFNGTKFFLSGTKDSGHGIMEISIDGENPVEVDLYSPNRKCKEIVFESEDLSDGEHEVTVKCTGRKNSSSRGTAAHIDGAYVLDNGGKGMVEFEKVGYEVSENIGTATFKVIRKGGSNGKLEVNYDTLAGTALNGVDYQTWSGTLAFNEGETEKTFDITIIDDKEKEEPKEFYLKLSDPIGGILGFNSRATVTINDDEQIKIETKDTGDGLHQFNFSGGWNKETDGAWTNNMNSTFSIKFRGKQISLIGAKDPNHGIYEISIDGGEFVEVDAYAESRVTNQVIYESEVLTSGEHILNFRLKGENPHGGRADGQLNYALVDTSEDNLVEPEMPTTDLNKDGKVDIGDLSLASKHYGENIKEYDINGDGVIDEFELNSITNDILK,seq_2a512ed3de5acdb8,reactive blue 5,1.3980876568536884,0.012067874554577473,1.3479663647002154,1.3387662211574982,1.4507438401958495,1.410635621359814,1.414958986895878,1.320733930862499,1.417038218491134,1.4673906225748594,1.3686965687620662,1.4439461935370674 +fold5_WT_idx011399,test,OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,MRIVNKKIIFFGDFGIDDAVALIYANKTCKLDILGIVAEYGNVSRDIVTENVYFLERYYATQVKIIEGASRPMTAEEPLFFPEIHGDHGLGPIIPPEMRICKRENFCELIKLIEPCPEDIIIVATGRLTTLATLFLLYPNIMDRICSYYIMGGAFLFPGNVTPVSEANFYGDPIAVNIVMKYAKNASIYPLNVTQGALITPEMANIIDKQGTGQAKLIKPMIDFYYENFYKKEYPGIGGSPIHDLLPFISFINDSIFEYKKSAVWISTTNDVTRGQSVADFRKIAEPTRFDDRPIQRIAVGFNYAAFKEEFMRTILKPDCP,seq_9af7581181ea80e6,3-methylcatechol,1.6265342161907814,0.03631095905189241,1.651343614945313,1.6395110759832303,1.6661581711423223,1.6724647410030573,1.575314533184733,1.5689309326444865,1.709891158364147,1.7111455798558675,1.5010676002050762,1.5695147545795827 +fold5_WT_idx011527,test,N=C(N)NCCC[C@H](N=C(O)[C@H](Cc1ccccc1)N=C(O)[C@@H]1CCCN1C(=O)[C@H](CO)N=C(O)[C@H](Cc1ccccc1)N=C(O)CN=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)C(=O)O,MSDLLSVFLHLLLLFKLVAPVTFRHHRYDDLVRTLYKVQNECPGITRVYSIGRSVEGRHLYVLEFSDHPGIHEPLEPEVKYVGNMHGNEALGRELMLQLSEFLCEEFRNRNQRIVQLIQDTRIHILPSMNPDGYEVAAAQGPNKPGYLVGRNNANGVDLNRNFPDLNTYIYYNEKYGGPNHHLPLPDNWKSQVEPETRAVIRWMHSFNFVLSANLHGGAVVANYPYDKSFEHRVRGVRRTASTPTPDDKLFQKLAKVYSYAHGWMFQGWNCGDYFPDGITNGASWYSLSKGMQDFNYLHTNCFEITLELSCDKFPPEEELQREWLGNREALIQFLEQVHQGIKGMVLDENYNNLANAVISVSGINHDVTSGDHGDYFRLLLPGIYTVSATAPGYDPETVTVTVGPAEPTLVNFHLKRSIPQVSPVRRAPSRRHGVRAKVQPQARKKEMEMRQLQRGPA,seq_1f8049b98e080cf7,2-chloro-6-methylhydroquinone,1.5862188101888013,0.07169407282030793,1.5541002144262754,1.6111038621213447,1.358623601480521,1.5709019035623402,1.5405368473167462,1.6410918708446305,1.7544496021703546,1.6066661689337658,1.6294438773000215,1.595270153732013 +fold5_WT_idx011544,test,Cc1c(C(O)=N[C@H](C(O)=N[C@H](C)[C@@H](O)[C@H](C)C(O)=N[C@H](C(O)=NCCc2nc(-c3nc(C(O)=NCCC[S+](C)C)cs3)cs2)[C@@H](C)O)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](OC(=N)O)[C@@H]2O)c2cnc[nH]2)nc([C@H](CC(=N)O)NC[C@H](N)C(=N)O)[nH]c1=N,MSSSGLNSEKVAALIQKLNSDPQFVLAQNVGTTHDLLDICLKRATVQRAQHVFQHAVPQEGKPITNQKSSGRCWIFSCLNVMRLPFMKKLNIEEFEFSQSYLFFWDKVERCYFFLSAFVDTAQRKEPEDGRLVQFLLMNPANDGGQWDMLVNIVEKYGVIPKKCFPESYTTEATRRMNDILNHKMREFCIRLRNLVHSGATKGEISATQDVMMEEIFRVVCICLGNPPETFTWEYRDKDKNYQKIGPITPLEFYREHVKPLFNMEDKICLVNDPRPQHKYNKLYTVEYLSNMVGGRKTLYNNQPIDFLKKMVAASIKDGEAVWFGCDVGKHFNSKLGLSDMNLYDHELVFGVSLKNMNKAERLTFGESLMTHAMTFTAVSEKDDQDGAFTKWRVENSWGEDHGHKGYLCMTDEWFSEYVYEVVVDRKHVPEEVLAVLEQEPIILPAWDPMGALAE,seq_4c70efeb70c2f357,"(3,5-dihydroxyphenyl)acetyl-coa",0.7074152391368489,0.05778982049100989,0.6382123225430771,0.6996009006426644,0.7404753236068937,0.6866894348744619,0.7771349898175334,0.8308006952738456,0.7257150469364733,0.7333502592632161,0.6400590945441589,0.6021143238661635 +fold5_WT_idx011545,test,Cc1c(C(O)=N[C@H](C(O)=N[C@H](C)[C@@H](O)[C@H](C)C(O)=N[C@H](C(O)=NCCc2nc(-c3nc(C(O)=NCCCCNC(=N)N)cs3)cs2)[C@@H](C)O)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](OC(=N)O)[C@@H]2O)c2cnc[nH]2)nc([C@H](CC(=N)O)NC[C@H](N)C(=N)O)[nH]c1=N,MSSSGLNSEKVAALIQKLNSDPQFVLAQNVGTTHDLLDICLKRATVQRAQHVFQHAVPQEGKPITNQKSSGRCWIFSCLNVMRLPFMKKLNIEEFEFSQSYLFFWDKVERCYFFLSAFVDTAQRKEPEDGRLVQFLLMNPANDGGQWDMLVNIVEKYGVIPKKCFPESYTTEATRRMNDILNHKMREFCIRLRNLVHSGATKGEISATQDVMMEEIFRVVCICLGNPPETFTWEYRDKDKNYQKIGPITPLEFYREHVKPLFNMEDKICLVNDPRPQHKYNKLYTVEYLSNMVGGRKTLYNNQPIDFLKKMVAASIKDGEAVWFGCDVGKHFNSKLGLSDMNLYDHELVFGVSLKNMNKAERLTFGESLMTHAMTFTAVSEKDDQDGAFTKWRVENSWGEDHGHKGYLCMTDEWFSEYVYEVVVDRKHVPEEVLAVLEQEPIILPAWDPMGALAE,seq_4c70efeb70c2f357,phenylacetyl-coa,0.7468608486708953,0.057281499205028785,0.7418283085632958,0.6444072998635773,0.7589715882336175,0.7874427291055173,0.8364139268573577,0.7938349203816484,0.7456586827234164,0.7332585335767352,0.8071500388455217,0.6196424585582662 +fold5_WT_idx011549,test,C[C@H](N)C(O)=N[C@@H](C)C(O)=N[C@@H](C)C(O)=N[C@@H](C)C(=O)O,MKKVSTLDLLFVAIMGVSPAAFAADLIDVSKLPSKAAQGAPGPVTLQAAVGAGGADELKAIRSTTLPNGKQVTRYEQFHNGVRVVGEAITEVKGPGKSVAAQRSGHFVANIAADLPGSTTAAVSAEQVLAQAKSLKAQGRKTENDKVELVIRLGENNIAQLVYNVSYLIPGEGLSRPHFVIDAKTGEVLDQWEGLAHAEAGGPGGNQKIGKYTYGSDYGPLIVNDRCEMDDGNVITVDMNSSTDDSKTTPFRFACPTNTYKQVNGAYSPLNDAHFFGGVVFKLYRDWFGTSPLTHKLYMKVHYGRSVENAYWDGTAMLFGDGATMFYPLVSLDVAAHEVSHGFTEQNSGLIYRGQSGGMNEAFSDMAGEAAEFYMRGKNDFLIGYDIKKGSGALRYMDQPSRDGRSIDNASQYYNGIDVHHSSGVYNRAFYLLANSPGWDTRKAFEVFVDANRYYWTATSNYNSGACGVIRSAQNRNYSAADVTRAFSTVGVTCPSAL,seq_90220e5ce76fc346,isoeugenol,2.49883245560203,0.046917743524433675,2.4568336880656396,2.3476100525753854,2.487629449743931,2.538652602572169,2.607453381970566,2.4933177849967345,2.49337397910122,2.388872836476764,2.507492424612755,2.667088355905136 +fold5_WT_idx011610,test,CC(=O)C=O,MTTVMNDKHPTPDPAEDNAFFPSAYSLSQFTASKSDLSGAHYPTPYQGGRWKILVVGADERYLMMDNGTFFSTGNHPVETLLPMYHLDKAGFSFDIATLSGNPVKFEWWAMPREDQEVNGLYSKYQSSFRQPLKLSDVIETALGEDSDYIGVFIPGGHGALMGLPDSQEVKAVLQWAMKQNKFIISLCHGPAAFLAVGDDPLFAGYKIVAFPDEMDAQTPSIGYMPGHLTWKFGEQLQAIGFELLNTGISGQVFQDRKMLTGDSPLAGNALGQLAAKALLAEVEQK,seq_ce66fcb3e6ea3337,scopoletin,-0.17719375230888562,0.06211021299848495,-0.1353695196826833,-0.27835904878441087,-0.36763109180036146,-0.28283418813188155,-0.14828282543483795,-0.19466424577398922,-0.16262584844713024,0.32941604604769015,-0.44079641259191404,-0.09079038848933763 +fold5_WT_idx011664,test,CC(O)=N[C@@H](CCCN)C(=O)O,MASSSKALIESIGSLDKDSYVSLLSKLIGESKFVQNNPPELIPQEDLIVKHVLDSLRPYSTETGGGPLVINHVAYHSGRGNLIVEYPGSVPGKILSFVGMHMDVVTANPDDWEFDPFSLSIDGDKLRGRGTTDCLGHVALVTELMKKLGQAKPALKSTVVAVFIASEENSSIPGVGVDMLVKDKLLDKLKSGPLYWIDTADKQPCVGTGGMIPWKLQFTGKLFHSGLAHKAINAMELAMEGLKEIQARFYRDFPPHPQEEVYGFATPSTMKPTQWCYPAGGINQIPGECTVSGDVRLTPFYDVKEVITKLQEYVDDINGNIERLETRGPVSKYVLPDENLRGRLTLSFDEASAGVACNLDSPGFHVLCKATEEVVGHVKPYSITGTLPLIRDLQDEGFDVQTSGYGLMATYHAKNEYCLLTDMCQGFDVFIRIISQLEQV,seq_91d1f1fff10f4a4e,l-ornithine,3.2311470929919963,0.1268072346925191,3.074284960126464,3.400390786193365,2.7962182307517383,3.1003176498334173,3.2786962367682144,3.393825126700445,3.2997273528001902,3.4597094818053447,3.390049479630578,3.118251625310215 +fold5_WT_idx011749,test,NC(CCSCC(N)C(=O)O)C(=O)O,MALPSAFLNPFVPSPVTANPRTKFARVGKGFNVSCLIKTEQTKSAVTETGVSPATKEVNEPSLSTVLVNYSADWDPYNATSTPIYQTATFKMKSATEFGEYYYSRNANPTRHTLEALLAQIDNAKFAYCFSSGMTALTSVCELVSPGDEIVTVEDIYGGSYNFINNLIGRKEGIVVKHVNTSDLDEVKRNMSNKTKLVWLESPSNPQLRVSDIRSIAKIAHAYGAILFIDNSVMSPVLSNPLDLGADIVMHSATKFIAGNSSCIGGSIATNNEELGNKIHSFQKATGCALSPKDSWICLEGIKTMALRVQEKQRNAQLIAEFLASHPKVTEISYPGLQSDPGYELHNSQSKGPGSVISFKTGSLPLSKQIVEDTKYFSMTVSFGGVGSCICLPWYTSHSSIPDSQKLKVGLTRDLVRLSVGIEDVEDLVMDLQNVLSIQPQF,seq_cc49e19cab7247df,"3,17-dihydroxy-9,10-seconandrost-1,3,5(10)-triene-9-one",3.259964414412175,1.1335237847492365,3.4969418057241275,2.946886460449565,2.994388679662072,2.9493482595189855,3.549965965965006,2.1929470685294943,2.7910360402736716,4.323100965601515,4.083668329541355,3.2713605688559566 +fold5_WT_idx012207,test,NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1N=CO,MRYVGRTLGIGLNNGKPFAFYLLCSRSFPNRRAVVKGNGVYILNQTETENPYVSYPVVRLMEDYAVVTNGLHTDFIAQALEWERPRKALVHVLDALDYERDDYSTPRIAGIIQHGGRRGWLGFVGRDMLWMRELELEEGKAFLTATYNMEGFESIELAFSTPEELAEKVMELPFEHKVLAIGIVENEKGWELSFTPSL,seq_b6f1c4c18e068b36,nadp+,-0.1515142002787217,0.28354058456183967,-0.12559472925998272,-0.6093270075802913,0.12734736735283747,-0.23772355022283664,-0.3411547173144537,-0.07759133820233932,0.1827311329598469,-0.10309848870911387,-0.28792636858417964,-0.04280430322670392 +fold5_WT_idx012211,test,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MNAIADVQSSRDLRNLPINQVGIKDLRFPITLKTAEGTQSTVARLTMTVYLPAEQKGTHMSRFVALMEQHTEVLDFAQLHRLTAEMVALLDSRAGKISVSFPFFRKKTAPVSGIRSLLDYDVSLTGEMKDGAYGHSMKVMIPVTSLCPCSKEISQYGAHNQRSHVTVSLTSDAEVGIEEVIDYVETQASCQLYGLLKRPDEKYVTEKAYENPKFVEDMVRDVATSLIADKRIKSFVVESENFESIHNHSAYAYIAYP,seq_f4b1121c7f301d29,acetyl-coa,-2.898034490008715,1.506824707103533,-2.3704668517378265,-2.24180741603143,-2.6658964653540314,-2.5887806492878584,-3.4312402767268786,-1.9725159182297087,-3.3042109673435194,-3.707577222269374,-3.7493518200852343,-2.9484973130212895 +fold5_WT_idx012212,test,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MYKYTSINKSDKIYETHNMEEKKKKGNNNNFSGLLNNEIDDNNKKEKLKNSISKMYSNHKNRENFNECEKEDLVVIDEKDNNKKKKKNMTNTFEQDNNYNMNDNKRLGSFFKINDKCESINENVNNINKQSLKDSILFDNINEKEYFNETKEENKEGNKSNDIEKINCMKVKKKTVKKNKKKINKIINNKNKISKSNDIEEQIINISKHIYKILNISKLPKCDILKRTNRRYAETFLYLTNGYNLDIEQIIKRSLYKRMYKNNSIIKVTGIHIYSLCKHHLLPFEGTCDIEYIPNKYIIGLSKFSRIVDVFSRRLQLQEDLTNDICNALKKYLKPLYIKVSIVAKHLCINMRGVKEHDAKTITYASYKAEKENPTVHSLNIDSSVENLN,seq_732b25c4ebdd5fc1,butanoyl-coa,-1.4484750617397613,0.16779057789389862,-1.4960621191312522,-1.3863590932275116,-1.6273096663189222,-1.30147894271752,-1.4719149654116168,-1.4665760281925428,-1.379680448774069,-1.5359420307693297,-1.3429303001093484,-1.4764970227454977 +fold5_WT_idx012304,test,O=P([O-])([O-])OP(=O)([O-])[O-],MSKKIHVVGHRNPDTDSICAAIAYARLKQRLGMDHVIPYRAGKINRETEFVLNAFGVEAPELLKDLHLRVKDMLNGPIPAVKPRTSLLEAWKIMKESNQKTLPVVDHTEQMIGMITVGDLSGSYIESMADHELESLHIPVENVIRTLNGRLLVGSAEQDLKGNVYVGAMRHETLEAYVGNGNIVLMGDRQTAQESVLRQGVSALILTGGATLAPELEDLARQQNCVVISVPYDTFTAARLLPMTAPVQNAMKTEGIVAFNEDDLISEVKEKMLETRFRNYPVLDEQGKVVGLISRYHLLSLSRKQVILVDHNEFGQAVVGTDQAQILEVVDHHRVGGIQTGEPILFRNEPVGSTCTIVAKCYRDWDVVPEKAIAGIMLGAILSDTVIFKSPTCTEIDRENATYLASIAGVDPKEFGVQMFKAASNLGERQVDELIEEDLKEFTMGELRVGIGQFSVMGLEGLDQLRAELSQRLEEIRGQRAMNYLMLMVTDLLEENTELFISGAKPEEIAKAFDKPLDKESIFLPGVLSRKKQVVPPLSKYFLQ,seq_6e3039e530439db3,caffeoyl aldehyde,1.5041834190838332,0.4446159507587595,2.0955138512876066,2.5214098643098377,0.33434043985526807,0.9163277866278876,1.9927675560605675,1.1726712924934912,2.0118362546136024,0.7984931754293326,1.4774842275142466,1.7209897426464948 +fold5_WT_idx012319,test,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MQGRVLANNCKTMSNATERIACIDVGTNTALLLVADLDAAASNIVTVDHRQTIVRLGQNVDEYRMIHPEALDRLIACMTEYRNLCDGLGVQRILAVGTSALRDAANRDEVIAAVKGETGIEIRCISGDEEAALTFFGAVAGLPEVPEPFTVIDIGGGSTEIIMGTVEQVDSAVSINIGSVRMTERFCAAQPPSPEAFEAAKKEINRKLARSLPPFFAGRQQVFGVAGTLTTIAQVCLGDRHFDAAKVQGYRLEYDAVHELLDRLRAMKLNEIVALGIPEGRADVFTMGVLILHQFMRMLGVGSLTVSIQGLRYGVAQQELQKLLMLRNRT,seq_86afcf6c2c209638,prephenate,2.3247532447909043,0.08349019870552876,2.173282712468914,2.025744245744445,2.4697487840724506,2.333026439229022,2.541478320629753,2.447092017354078,2.5464328503907097,2.2759875334630855,2.1533435523186113,2.281395992237974 +fold5_WT_idx012488,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MISASRAAAARLVGAAASRGPTAARHQDSWNGLSHEAFRLVSRRDYASEAIKGAVVGIDLGTTNSCVAVMEGKQAKVLENAEGARTTPSVVAFTADGERLVGMPAKRQAVTNPNNTFYATKRLIGRRYDDPEVQKDIKNVPFKIVRASNGDAWVEAHGKLYSPSQIGAFVLMKMKETAENYLGHTAKNAVITVPAYFNDSQRQATKDAGQISGLNVLRVINEPTAAALAYGLDKSEDKVIAVYDLGGGTFDISILEIQKGVFEVKSTNGDTFLGGEDFDQALLRHIVKEFKRETGVDLTKDNMALQRVREAAEKAKCELSSSVQTDINLPYLTMDSSGPKHLNMKLTRAQFEGIVTDLIRRTIAPCQKAMQDAEVSKSDIGEVILVGGMTRMPKVQQTVQDLFGRAPSKAVNPDEAVAIGAAIQGGVLAGDVTDVLLLDVTPLSLGIETLGGVFTKLINRNTTIPTKKSQVFSTAADGQTQVEIKVCQGEREMAGDNKLLGQFTLIGIPPAPRGVPQIEVTFDIDANGIVHVSAKDKGTGREQQIVIQSSGGLSKDDIENMVKNAEKYAEEDRRKKERVEAVNMAEGIIHDTETKMEEFKDQLPADECNKLKEEISKMRELLARKDSETGENIRQAASSLQQASLKLFEMAYKKMASEREGSGSSGTGEQKEDQKEEKQ,seq_c634877932816ff9,pyruvate,-2.0276589741523363,1.177590409733141,-1.699650475382715,-2.62901164975573,-1.8755121631881182,-2.4238687557111573,-2.195710347806834,-2.3390830908635745,-2.2440163913599624,-2.6279661410365254,-0.6413045362488407,-1.6004661901699069 +fold5_WT_idx012581,test,O=C([O-])Cc1c[nH]c2ccccc12,MEFKKNQTPTWPPTTEEKEESGFIDREVKGQPSTERNKKIKQRYLDARLMLDPEFSILFTKKWRECDGQPVLIRHAKAYAYALENVTPSILPDELIVMQKTRYTRGAPVHLQYSQQFYPIMLSHAESLEDKKIYDIGMGGGRKHVEIKGLKQCGIYAIKDEDVQPLLDACNYWKGKCIDESAEKFINENMPDAETFNNGYKVNMWPLSVVSIMEGRWVPAYDIIVERGLEDVINECKEHIANTLPTTYDVAEKILFWRASIISCEAVINWAKNYAKKAREDADTETDITRKKELLNIAEMLEWVPAKPARNFMEALQSAWIGHIAVGQDCSVVGLSPGRWGQLLYPYYKKDLEKGKLTRAQVIEAMEQIRIKFSGNEYIAPRAWSAMASGNAYQHLVVGGVNKNGLPAENDLEFDILQAGINMQTIQPTLGVQVSSKTSNKLMMKAAECCKSGGGYPAFFNNDVSIQHLLIDESEEDITLEDARDVAIAGCVEIGTQGTSHGITHPAFFNEPKILEIVLNDGVDPRTNVRCYDPLGEIDSYEKLWDAWCKVESKYLKFYMDSWNYTVQMRREINPLVFSSVLMKDCIKTGRPMDENGCRYNKSVTLLNSGMVNVANSFAAIKKCVFEENLFTMDELKQSLKENFGYEKSDNRTSMLEQKRIDMKWAKIHKLCLDAPKFGNDDDYVDSIFVDLWQHYKDVVSKQTTYLGYHWVPAALSISSHGPFGRVCGATPDGRLAGVTLTDGILSATPGTDVNGPIALLNSGIKLDCTDMRSVQLNMKFHPNAVKGTEGSHHLVDLIRGYFSKGGYHIQFNIVDSKMLRDAQAHPENYRDLIVRVAGFSAYWVELGKPIQDEIIARTEYGTSV,seq_41fba5b6e78a9a04,l-lysine,2.1169714557079784,0.10771425568949766,1.71933868028984,2.3237107496670375,2.2025296054938406,2.4721571738779624,2.186428552409187,2.0481802143885557,2.101597335526464,2.4088550621974067,1.882742085401532,1.8241750978279603 +fold5_WT_idx012620,test,N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O,MTPEQFRQYGHQLIDLIADYRQTVGERPVMAQVEPGYLKAALPATAPQQGEPFAAILDDVNNLVMPGLSHWQHPDFYGYFPSNGTLSSVLGDFLSTGLGVLGLSWQSSPALSELEETTLDWLRQLLGLSGQWSGVIQDTASTSTLVALISARERATDYALVRGGLQAEPKPLIVYVSAHAHSSVDKAALLAGFGRDNIRLIPTDERYALRPEALQAAIEQDLAAGNQPCAVVATTGTTTTTALDPLRPVGEIAQANGLWLHVDSAMAGSAMILPECRWMWDGIELADSVVVNAHKWLGVAFDCSIYYVRDPQHLIRVMSTNPSYLQSAVDGEVKNLRDWGIPLGRRFRALKLWFMLRSEGVDALQARLRRDLDNAQWLAGQVEAAAEWEVLAPVQLQTLCIRHRPAGLEGEALDAHTKGWAERLNASGAAYVTPATLDGRWMVRVSIGALPTERGDVQRLWARLQDVIKG,seq_71466a05bbd0eadd,2-phenylethylamine,0.26536616986189954,0.03814406558082427,0.26059418142778756,0.2362572109853016,0.28394636262149076,0.2692199764662976,0.29761381314755786,0.2534686197911499,0.25992502402074713,0.27717502276029515,0.21380174845715683,0.30165973894121123 +fold5_WT_idx012628,test,C[C@@](O)(CCOP(=O)(O)OP(=O)(O)O)CC(=O)O,MAAGKNWVLTVTAQTPTNIAVIKYWGKRDEDLILPINDSISVTLDPDHLCTTTSVAVSPAFTHDRMWLNGKEVPLSGVRYQNCLKELRSLANDVEEEEKGIKISKKDWEKLHVHIVSYNNFPTAAGLASSAAGLACLVFSLAKLMNVKEDNSRLSAIARQGSGSACRSLYGGFVKWIMGKEENGSDSIAVQLADEKHWDDLVIIIVVVSSRQKETSSTSGMRETVETSALIQHRAKEVVPKRIIQMEEATKNRDFPAFSRLACADSNQFHAVCLDTLPPIFYMKDTSHRIISCVEKWNRFEGTPQVAYTFDAGPNAVLISHNRKTAAQLLQRLLFYFPPQSEADLNSYVIGDKSILQDAGIQDLKDIEALSPPPEIEDNIPSQKYRGDVSYFICTRPGRGPVVLSDESRSLINPETGLPK,seq_4c65c1512e6991b2,norepinephrine,1.6801769342800157,0.11780772392528682,1.7699708116635922,1.5175757373068248,1.6375083777745256,2.2305427146848884,1.7875752310957662,1.7740403588728477,1.0967700150236432,1.4735293063322823,1.822073736695982,1.6921830533498028 +fold5_WT_idx012729,test,C=C(OP(=O)(O)O)C(=O)O,MSLSESLAKYGITGATNIVHNPSHEELFAAETQASLEGFEKGTVTEMGAVNVMTGVYTGRSPKDKFIVKNEASKEIWWTSDEFKNDNKPVTEEAWAQLKALAGKELSNKPLYVVDLFCGANENTRLKIRFVMEVAWQAHFVTNMFIRPTEEELKGFEPDFVVLNASKAKVENFKELGLNSETAVVFNLAEKMQIILNTWYGGEMKKGMFSMMNFYLPLQGIAAMHCSANTDLEGKNTAIFFGLSGTGKTTLSTDPKRLLIGDDEHGWDDDGVFNFEGGCYAKVINLSKENEPDIWGAIKRNALLENVTVDANGKVDFADKSVTENTRVSYPIFHIKNIVKPVSKAPAAKRVIFLSADAFGVLPPVSILSKEQTKYYFLSGFTAKLAGTERGITEPTPTFSSCFGAAFLTLPPTKYAEVLVKRMEASGAKAYLVNTGWNGTGKRISIKDTRGIIDAILDGSIDTANTATIPYFNFTVPTELKGVDTKILDPRNTYADASEWEVKAKDLAERFQKNFKKFESLGGDLVKAGPQL,seq_79f9051b3d9a1945,nadph,0.7770725978887253,0.6473713425799028,0.6507664335901892,0.2827888137983873,0.8580236929776451,0.3897807974011309,0.9067983543355127,0.9440074764296282,0.8807407440350992,1.7800153835171186,0.7959287972545779,0.2818754855479634 +fold5_WT_idx012783,test,O=Cc1ccccc1,MRNPGASFLIKHFLVLSLFLCAGTAHNPPEIVRHIVFNRYKSQLSQKQIDQIIADYGNLQNIAPEMKEWKWGTDLGPAVEDRADGFTHAYESTFHSVADFLNFFYSPPALEFAKEFFPACEKIVVLNYIINETFPYTWALPNKYVVT,seq_37de9143346ab4e4,"5,10-methenyltetrahydrofolate",1.6728037505868518,0.07203183550389314,1.4893929517578086,1.5921671451199064,1.9465616801363133,1.6896313934425011,1.6931724176938179,1.478194560778379,1.6033504183933505,1.7414600116781287,1.9068226018645213,1.5872843250037887 +fold5_WT_idx012850,test,C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O,MHADLAATTSREDFRLLAAEHRVVPVTRKVLADSETPLSAYRKLAANRPGTFLLESAENGRSWSRWSFIGAGAPTALTVREGQAVWLGAVPKDAPTGGDPLRALQVTLELLATADRQSEPGLPPLSGGMVGFFAYDMVRRLERLPERAVDDLCLPDMLLLLATDVAAVDHHEGTITLIANAVNWNGTDERVDWAYDDAVARLDVMTAALGQPLPSTVATFSRPEPRHRAQRTVEEYGAIVEYLVDQIAAGEAFQVVPSQRFEMDTDVDPIDVYRILRVTNPSPYMYLLQVPNSDGAVDFSIVGSSPEALVTVHEGWATTHPIAGTRWRGRTDDEDVLLEKELLADDKERAEHLMLVDLGRNDLGRVCTPGTVRVEDYSHIERYSHVMHLVSTVTGKLGEGRTALDAVTACFPAGTLSGAPKVRAMELIEEVEKTRRGLYGGVVGYLDFAGNADFAIAIRTALMRNGTAYVQAGGGVVADSNGSYEYNEARNKARAVLNAIAAAETLAAPGANRSGC,seq_65470bb3fe1c4c40,nadph,-0.4410630610770917,0.1297199174110493,-0.3102617845917689,-0.6835567342235304,-0.2728166192860856,-0.5517051750065866,-0.4349792784624583,-0.4499950393911031,-0.5912361859038945,-0.24778836189983722,-0.4212247519390867,-0.44706668006656536 +fold5_WT_idx012897,test,O=C=O,MAPLCPSPWLPLLIPAPAPGLTVQLLLSLLLLVPVHPQRLPRMQEDSPLGGGSSGEDDPLGEEDLPSEEDSPREEDPPGEEDLPGEEDLPGEEDLPEVKPKSEEEGSLKLEDLPTVEAPGDPQEPQNNAHRDKEGDDQSHWRYGGDPPWPRVSPACAGRFQSPVDIRPQLAAFCPALRPLELLGFQLPPLPELRLRNNGHSVQLTLPPGLEMALGPGREYRALQLHLHWGAAGRPGSEHTVEGHRFPAEIHVVHLSTAFARVDEALGRPGGLAVLAAFLEEGPEENSAYEQLLSRLEEIAEEGSETQVPGLDISALLPSDFSRYFQYEGSLTTPPCAQGVIWTVFNQTVMLSAKQLHTLSDTLWGPGDSRLQLNFRATQPLNGRVIEASFPAGVDSSPRAAEPVQLNSCLAAGDILALVFGLLFAVTSVAFLVQMRRQHRRGTKGGVSYRPAEVAETGA,seq_9615a726f6c2d0b6,4-nitrotoluene,6.941784824555202,0.09029686943300419,7.0689171730398845,6.910768065885466,7.20304742805836,7.2993372693265055,6.623990753022542,6.626195153255842,6.993963984598368,6.552908890816406,7.062126936046207,7.076592591502447 +fold5_WT_idx012914,test,O=C1C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]1O,MKPVIVKNVRIGEGNPKIVVPIVAPTAEDILAEATASQTLDCDLVEWRLDYYENVADFSDVCNLSQQVMERLGQKPLLLTFRTQKEGGEMAFSEENYFALYHELVKKGALDLLDIELFANPLAADTLIHEAKKAGIKIVLCNHDFQKTPSQEEIVARLRQMQMRQADICKIAVMPQDATDVLTLLSATNEMYTHYASVPIVTMSMGQLGMISRVTGQLFGSALTFGSAQQASAPGQLSVQVLRNYLKTFEQNK,seq_fdf21fc17d26f73d,nadph,1.6114118020842276,0.26994310265208066,1.8836912187450792,1.6607618960449553,1.7282290849123916,1.235241040831784,1.6277100156655187,2.022191584837863,1.5083373270708318,0.7755368767287996,1.5491620456037043,2.1232569304013484 +fold5_WT_idx012957,test,CC(=O)C=O,MTVQTSKNPQVDIAEDNAFFPSEYSLSQYTSPVSDLDGVDYPKPYRGKHKILVIAADERYLPTDNGKLFSTGNHPIETLLPLYHLHAAGFEFEVATISGLMTKFEYWAMPHKDEKVMPFFEQHKSLFRNPKKLADVVASLNADSEYAAIFVPGGHGALIGLPESQDVAAALQWAIKNDRFVISLCHGPAAFLALRHGDNPLNGYSICAFPDAADKQTPEIGYMPGHLTWYFGEELKKMGMNIINDDITGRVHKDRKLLTGDSPFAANALGKLAAQEMLAAYAG,seq_ae049fded6505986,"5,5'-dithio-bis(2-nitrobenzoic acid)",0.07989536975636562,0.06008562629051102,-0.022808948971915766,0.24292372149051922,0.23204857093512066,0.24576346320957643,0.12298919130957009,0.20289989326980373,-0.14232704602812085,0.04945736560646219,-0.03294139249148287,-0.09905112076587652 +fold5_WT_idx012968,test,CC=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MAQTFELELPEFEYLTYRVEDGMGIVTISRPQALNALNQDLLIELASVTEVITQDPEVKVAIFTGEGKAFVAGADIAQIASLQDVFAAREFAIMGQSVFNEIAALPVPSIAAINGYALGGGLELALACDLRVASRNAKLGLPEVGLGIIPGFGGTQRLPRLVGRGRALDLIFTGRHVPAEEALGLGLVNRVGEDALQTAKELAAAILKNGPVALALAKEAVGRGENLDLQEALEVEADLFGLACATQDMREGTRAFLEKRPAQFKGE,seq_08b5fa5ac2f566d2,hydrogen peroxide,1.1988333057211693,0.028054108724317794,1.1804466917056713,1.266655434952375,1.1262224267966334,1.3652878493027703,1.167182744687387,1.1969754167359659,1.1558223853908698,1.1667700039628712,1.2488795489075766,1.114090554769574 +fold5_WT_idx012997,test,c1ccc2[nH]ccc2c1,MFEKGSLIPYLTAGDPSVEKTLEFLLAVEEFAGLIELGIPFSDPMADGKTIQESHYRALRNGFKLDDTFRILREFRRHSSTPVILMTYYNPVFRTGVKKFLGEAKASGADGILVVDLPVSHAGEFLDAAKEEGLKTVFLAAPNTPDERLREIDKASTGFVYLISLYGTTGARDRLPETAFEFVRRARKICNNKLAVGFGVSRREQVEELLKAGADGVVVGSALIELISRSENPVEELRRKVAELSGYSRAL,seq_af89604217b3a083,glutathione,-0.4041110350920073,0.9782059517823899,-0.03417696658001779,0.8718288563566736,0.2633986650759774,-1.7526971132653877,0.44476742485024623,-1.1610082024584347,0.16805467501784266,-1.6713564951278324,-1.5639758273475155,0.39405463255837425 +fold5_WT_idx013013,test,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2[nH]1,MSQTRKKAIITGISGQDGAYLTKLLLDKGYEVTGTYRRTSSVNFWRIAELGVDTHPNLTLVEHDLTDAGSSLRLLERTQPDELYNLAAQSFVGVSFDQPATTAEVTGIGPLNLLEAIRVVSPKTRFYQASTSEMFGKVQAIPQTETTAFYPRSPYGVAKLYAHWMTVNYRESYGLFGSSGILFNHESPLRGREFVTRKITDTVAKIRLGKATKLELGNLDAKRDWGFALEYVEGMWRMLQADEPDTYVLATNRTETVRDFVRMAFAAAGYQIEWTGKGEQERGLDASTGNVLVEVNPKFYRPAEVDLLIGCADKAKSKLGWAPKTTLEQLCQMMVEADLTRNQHHDTF,seq_74387ebd7a5c26d2,sulfite,0.07875542013111833,0.09591416506188093,0.32572245231623076,-0.13937322530402863,-0.03147059883284531,0.2821970351759304,0.02560252068874269,-0.0015430112042054134,0.003341300790792534,0.4183831490205393,-0.05835037736794402,-0.03695504397202909 +fold5_WT_idx013015,test,N[C@H](CCC(=O)O)C(=O)O,MTISFLLRSCLRSAVRSLPKAALIRNTSSMTEGLQPASVVVLPRSLAPAFESFCQGNRGPLPLLGQSEAVKTLPQLSAVSDIRTICPQLQKYKFGTCTGILTSLEEHSEQLKEMVTFIIDCSFSIEEALEQAGIPRRDLTGPSHAGAYKTTVPCATIAGFCCPLVVTMRPIPKDKLERLLQATHAIRGQQGQPIHIGDPGLLGIEALSKPDYGSYVECRPEDVPVFWPSPLTSLEAVISCKAPLAFASPPGCMVMVPKDTASSASCLTPEMVPEVHAISKDPLHYSIVSAPAAQKVRELESTIAVDPGNRGIGHLLLKDELLQAALSLSHARSVLVTTGFPTHFNHEPPEETDGPPGAIALAAFLQALGKETAMVVDQRALNLHMRIVEDAIRQGVLKTPIPILTYQGRSMEDARAFLCKDGDPKSPRFDHLVAIERAGRAADGNYYNARKMNIKHLVDPIDDIFLAAQKIPGISSTGVGDGGNELGMGKVKAAVKKHIRNGDVIACDVEADFAVIAGVSNWGGYALACALYILNSCQVHERYLRRATGPSRRAGEQSWIQALPSVAKEEKMLGILVENQVRSGVSGIVGMEVDGLPFHDVHAEMIRKLVGATTVHM,seq_7355da40c0d5607a,sulfite,1.5070784150236818,0.047717302890661895,1.557527109943261,1.5592423728210583,1.4985224051062551,1.671152086505715,1.576958086417691,1.36950409793524,1.4854651827714629,1.2509253375512694,1.5700798285700852,1.5314076426147798 +fold5_WT_idx013090,test,N[C@@H](CCOP(=O)(O)O)C(=O)O,MTVPPTATHQPWPGVIAAYRDRLPVGDDWTPVTLLEGGTPLIAATNLSKQTGCTIHLKVEGLNPTGSFKDRGMTMAVTDALAHGQRAVLCASTGNTSASAAAYAARAGITCAVLIPQGKIAMGKLAQAVMHGAKIIQIDGNFDDCLELARKMAADFPTISLVNSVNPVRIEGQKTAAFEIVDVLGTAPDVHALPVGNAGNITAYWKGYTEYHQLGLIDKLPRMLGTQAAGAAPLVLGEPVSHPETIATAIRIGSPASWTSAVEAQQQSKGRFLAASDEEILAAYHLVARVEGVFVEPASAASIAGLLKAIDDGWVARGSTVVCTVTGNGLKDPDTALKDMPSVSPVPVDPVAVVEKLGLA,seq_feb1101881f3ebd2,"dtdp-3-amino-3,4,6-trideoxy-alpha-d-glucose",0.8393465893200404,0.03179375925786587,0.7315506057700989,0.7831113820174445,0.8351649134265775,0.9585882023687423,0.8961326946556963,0.7263234600084438,0.9574424238483871,0.7285721939091323,0.8679467948095181,0.9086332223863632 +fold5_WT_idx013120,test,CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O,MTDPAVTPLAFSIPQLYCPFPTAIHPEVDTLTRAGMDFMTHHGFCNTEADRLVVANIDAGAIVARWYPNPDFPVDRLQMVTDFLYLYFLIDDLRFEVINSDTGLAGPIALFAQHLDLWEYPQAHRREELDLFHQAIHDLASRMAELTTPTKAARMRRSINGWFLALLREIALFNDDHAVMAEEYLPIRVVTVASRLMIDVNGFICPAEVPGDEWYSLKVQAAAEAAMSVCLYDNELYSAGKEQWLKSRATAHDRRPRNLVALIQAQTGGSTEHALQEVAEYRNRTVCLYLNLRSQLEKTASPALLAYLSVLDGVISGNLDAHATSSRYHNPDGHHPHAIAFTPLRTTDECSARAHTPIAPPIAWWWEQLDQ,seq_62db1e23f4a61396,(r)-reticuline,-1.3842996439462063,0.06778114825267512,-1.6130685883634395,-1.4353265364175036,-1.3899290599291034,-1.245124510981793,-1.2865641322597647,-1.398498810051016,-1.2267346173192233,-1.5279656506073462,-1.3990010759406641,-1.3207834575922095 +fold5_WT_idx013125,test,O=C(CO)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MPSTGSTPILAHDVKSPHRGSLALDGGKTGYRVTVHREDRYEIIIGRGTLARLGELLRPVMAANEADSAVIITDNHVGPLYAELVTKRISATGAPVQCIVIPAGEPSKSIAQAHRLWDELRSRSVRRRTFLVALGGGVLCDLVGFVATTYLRGIPYVNVATSLMGQVDGAIGGKVGVDHSTGKNLIGGFYHPDLVVIDPSCLATLPLAEVINGLAEAVKVALIGTPGLFEQLERLPMSTAWPLDQAAPERLIEGLGPIIPAAIGKKLELLAPDPFEQDLRRLLNLGHSVGHGLEAATHFVRYRHGEAVAIGTATVTAISTGLGLTSVDTLRRILRLLQKLRLPVTVPDDLREVVWQHLETARLVRNGRLLLVMPTAIDHSVIIDDITRGQYDAACQLVAQEAPACG,seq_21201eb71a9bb466,s-adenosyl-l-methionine,-1.2045583350588493,0.03140814907648748,-1.229153450276896,-1.3788640926508546,-1.3332655108894107,-0.9969220141125971,-1.0570473189057745,-1.2385493034640405,-1.2334824849527046,-1.2337408783747454,-1.164045667858407,-1.1805126291030636 +fold5_WT_idx013291,test,N[C@@H](CCSC[C@H](N)C(=O)O)C(=O)O,MPIKRLDTVVVNTGSQNDQHSASVPPVYLSTTFKVDLNNEDAQNYDYSRSGNPTRSVLQHQIGKLYRVPQENVLAVSSGMTTLDVILRGLVLLNGTDNHTPTIIAGDDLYGGTQRLLNFFKQQSHAVSVHVDTSDFEKFKTVFQSLDKVDCVLLESPTNPLCKVVDIPRILRFVKCISPDTTVVVDNTMMSGLNCNPLQLNPGCDVVYESATKYLNGHHDLMGGVIISKTPEIASKLYFVINSTGAGLSPMDSWLLVRGLKTLGVRLYQQQRNAMILAHWLENSCGFKPTRTNKATKTRFVGLRSNPDFKLHKSFNNGPGAVLSFETGSFEHSKRLVSSKKLSIWAVTVSFGCVNSLLSMPCKMSHASIDPELRKERDFPEDLVRLCCGIENIVDLKKDLLAAMVDADIIEVRENGKYLFNKLNKNLAVNTTIDDLHKPLSIYEEFYNQDLIRKDSELNIKSSKL,seq_2d656cc06092eaaa,salicoyl-coa,0.052610909129168916,0.08059867474690982,-0.07269399713178826,-0.09411528922021739,0.2299367169216855,-0.029802976620620814,0.03610087236831294,0.30579557530204127,0.10278775885213809,-0.044941767827581525,0.1657314217670911,-0.07268922311937176 +fold5_WT_idx013322,test,C[N+](C)(C)[C@@H](Cc1cnc(S(=O)C[C@H](N)C(=O)O)[nH]1)C(=O)O,MMLAQQWRDARPKVAGLHLDSGACSRQSFAVIDATTAHARHEAEVGGYVAAEAATPALDAGRAAVASLIGFAASDVVYTSGSNHAIDLLLSSWPGKRTLACLPGEYGPNLSAMAANGFQVRALPVDDDGRVLVDEASHELSAHPVALVHLTALASHRGIAQPAAELVEACHNAGIPVVIDAAQALGHLDCNVGADAVYSSSRKWLAGPRGVGVLAVRPELAERLQPRIPPSDWPIPMSVLEKLELGEHNAAARVGFSVAVGEHLAAGPTAVRERLAEVGRLSRQVLAEVDGWRVVEPVDQPTAITTLESTDGADPASVRSWLIAERGIVTTACELARAPFEMRTPVLRISPHVDVTVDELEQFAAALREAP,seq_310012b2d8d7142b,cinnamyl alcohol,1.3925913090075057,0.04094066861488854,1.2031895149707799,1.3938971381589713,1.3761786148571142,1.296968648406884,1.4486478000985439,1.3592501657455331,1.5067556370821036,1.436013525426272,1.4768629594192588,1.4281490859095953 +fold5_WT_idx013453,test,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,MGVPLKKNKLNYSDLNNAFESELHAIADWWVDNTVDEIHGGFVGEMSVDNKVNATADKGIILNTRILWFFSEAALFTGNKRYAQMAERAYYYIVDHFLDTEHGGVFWALDYRGNVVNNRKQVYAQAFAIYGLSAYYRLTKQADVLAQAHAIFELTEANAQDENHQGYLEAFSNTWGRLDDMRLSEKDLNSPKSMNTHLHILEAYTALHIAAPSPKVSAAIKHCLELFDRYIINKANWHLRMFQDMDWEDVSASYSYGHDIECSWLMWEAVESLESEELHAHYKPAVIALAETCLEQGIGRYNEVLDAYNFETQTLVDERVWWVQAEALVGFLNAYHLAGEQRYLDAALNVWEFINSYQKDSVGGEWHWLSRLDLPHTGDCKMGPWKAPYHNGRAMMESIKLVQRIFGNNE,seq_8a0c6214ed554854,isoniazid,1.2166116384473313,0.06691706677845599,1.2583981837265565,1.1772365164606744,1.0696579385145824,1.2575897594260548,1.1888453730493276,1.2172162099311856,1.2364126133163609,1.1697940673175702,1.252158947332612,1.33880677539839 +fold5_WT_idx013475,test,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O,MGVPLKKNKLNYSDLNNAFESELHAIADWWVDNTVDEIHGGFVGEMSVDNKVNATADKGIILNTRILWFFSEAALFTGNKRYAQMAERAYYYIVDHFLDTEHGGVFWALDYRGNVVNNRKQVYAQAFAIYGLSAYYRLTKQADVLAQAHAIFELTEANAQDENHQGYLEAFSNTWGRLDDMRLSEKDLNSPKSMNTHLHILEAYTALHIAAPSPKVSAAIKHCLELFDRYIINKANWHLRMFQDMDWEDVSASYSYGHDIECSWLMWEAVESLESEELHAHYKPAVIALAETCLEQGIGRYNEVLDAYNFETQTLVDERVWWVQAEALVGFLNAYHLAGEQRYLDAALNVWEFINSYQKDSVGGEWHWLSRLDLPHTGDCKMGPWKAPYHNGRAMMESIKLVQRIFGNNE,seq_8a0c6214ed554854,lauroyl-coa,1.1525380345495684,0.07114166308069492,1.2101291636343037,1.1582476209954031,1.034569593734454,1.2161981269187276,1.011521575563602,1.151741388011209,1.2723017738147024,1.1417778749101704,1.147613520770064,1.1812797071430474 +fold5_WT_idx013620,test,OC1OC[C@H](O)[C@H](O)[C@H]1O,MTKLSFIEQGLRVLDIERQALFDIKQYVDDNFHQACQLMYDCSGRIIIIGMGKSGHIGHKIAATLASTGSPAFFVHPGEASHGDLGMITKNDVVMLISNSGETSEVLNIIPVLKRLGAKIISMTGNTQSTMATLANVHVCIKVEKEACSLGLAPTASTTATLAMGDAMAVALLEARGFTADDFALSHPGGSLGKRLLLTLKDVMHSGVNTPIITTSQTIKDALIEMTAKGLGMTAIVDDNQQLAGLFTDGDLRRILEQRVDIHTTSIDAVMTKSCTTATQDMLAAQALNIMEHKRINGLIIINEHNQPIGALNMQDLLKAGVL,seq_c37133e5f08d79e1,l-gln-l-glu,1.4512633845293947,0.12263446683123203,1.415614021182853,1.2489068502910832,1.2594090311264456,1.5270525000585686,1.1198156399721249,1.9959012973776051,1.420052261392688,1.634084615203188,1.3111982140303413,1.5805994146590492 +fold5_WT_idx013778,test,N[C@@H](Cc1ccc(O)cc1)C(=O)O,MGDAPSPEEKLHLITRNLQEVLGEEKLKEILKERELKVYWGTATTGKPHVAYFVPMSKIADFLKAGCEVTILFADLHAYLDNMKAPWELLELRTSYYENVIKAMLESIGVPLEKLKFIKGTDYQLSKEYTLDVYRLSSVVTQHDAKKAGAEVVKQVEHPLLSGLLYPGLQALDEEYLKVDAQFGGVDQRKIFTFAEKYLPALGYSKRVHLMNPMVPGLTGSKMSSSEEESKIDLLDRKEDVKKKLKKAFCEPGNVENNGVLSFIKHVLFPLKSEFVILRDEKWGGNKTYTVYLELEKDFAAEVVHPGDLKNSVEVALNKLLDPIREKFNTPALKKLASAAYPDPPKQKPTAKGPAKNSEPEEIIPSRLDIRVGKIVSVEKHPDADSLYVEKIDVGEAEPRTVVSGLVQFVPKEELQDRLVVVLCNLKPQKMRGVDSQGMLLCASIEGVSRQVEPLDPPEGSAPGERVFVKGYEKGQPDEELKPKKKVFEKLQADFRISEECIAQWKQTNFMTKLGCISCKSLKGGNIS,seq_f7987482f32a1c7d,d-glycerate,0.9947141165859683,0.0515006696505419,0.9264196137449427,0.7649558749592694,0.7845876334663185,1.0528223091339943,0.8510692249839119,1.0534402577984738,1.1986968709111154,1.067899560337149,1.1541129781376773,1.0931368423868297 +fold5_WT_idx014100,test,O=C([O-])CCC(=O)[O-],MNKGENMNLEMWVQNISATFPWYAQLLRDKQADLSRLESLPLITEELLTQHYYHAENSFPGEHHSYLTSGTTSGKRKRIFYSDNDQRIYLQQRMDIIRDFCGEGHTRACADLGTGHAAATAGEIFQAMGCDVELIDFTRPIEQHIEVLNRFKPDIFFTMPMILDSLIATGKLDFQPKRIILLGDVASLNWQNKVADYFHIQPAQVLDLFGSIEIGSIAFYNHAQKRYQFDSYVRPEVVPVQSLYPGAKYGGDGGILLLTSFAREYFPAVRFVTNDLIEGFAQENVGGRTVYTYQRCLGRFAGEFKHGEKINLSDISDALANNLPYHKYDLADHEGGLVIRIAAKSIPTEVIEAIKHDLLARNPDIAQMISSGLVGDIRIQCVDAQEITGNVSKRRY,seq_eca1c04dec5145d0,5-phospho-alpha-d-ribose 1-diphosphate,1.322759163901688,0.24460374443010013,2.460732962165375,0.7345099961753436,1.2176189674995284,1.0399990009752842,1.2226318297246987,1.627339681598171,1.2092898823056308,1.4415241281751543,1.0867622179845122,1.1871829724131835 +fold5_WT_idx014149,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MGKRMVVVGGVAGGASAAAKAKRENPELEVVVYEKSGWVSYGACGLPYVLSGEIPRLERLVARTPEEFRKQGVLVHTRHEVVDVDYELRTLTVHDHAEGRTFQDRFDHLVLATGARPSLPPIPGTEQEGVYTLRTMEDGERLLKALPQARRAAILGAGYIGLEAAEAFRKRGLQVTLLEAKDRPLPHWDPEVGALLKEELERHGVEVWTGVKVEAFRGMGRVEAVETSEGVVPADLVLLATGIRPNTELAQAMGVALGPTGAIATDERMRTNLEGVYAAGDVAESFHRVLKRPYWLPLGDVANKHGRTAGSVIAGREARFLGVVGTAIFKAFDLAVATTGLSLEGALKEGFWAKKVFIQSRDGAHYYPGSGPLWVELVYEEGTGRLLGGAVVARGHGALRIDVLAALLHREGSVEDLLALDLAYAPPFSPVWDPLLIAAQQAR,seq_c8986629b32ebfaf,"5,10-dihydrophenazine 1-carboxylate",1.0293033532867448,0.49117201294058277,0.5602279594575328,0.8724185214840503,1.3796636687857777,-0.21475856132782678,2.0929768615226263,1.8667072717391568,1.576063903946229,0.43355565669019136,0.6143761509760074,1.1118020995937017 +fold5_WT_idx014150,test,COC1=C(OC)C(=O)C(CC=C(C)C)=C(C)C1=O,MLVKFRKCGQANIFRSISNVRKIYNVAKNNLKNNKDIERKEKIIILGSGWGGFNFLLNIDFKKYDVTLISPRNYFTFTPLLPCLCSGTLSVNVCTESIRNFLRKKNGYCGNYLQLECTDVFYEDKYINCIDIENNKVKLFYDYLIIAVGAKTNTFNINGVDKYAYFVKDIDDALKIRKKFLDILEKCTLPNISNEEKKKMLHVAVVGGGPTGVEVTAEFADFINKEVKINYKDIFNFISISIIEGGNNLLPTFTQNISDFTKENFHNLNINVLTNYYVIDVDKHSFHIQSSLNKNEKKKLSYGLLIWASGLAQTTLIQKFLKTIPVQANNAILKVDEKLRVIGIPSNNIYAIGDCKKIQPKLLHEHTNEIIKILTGNKLTSEALKLKQSELTKTFPQLSISKWDYEKNKKGEMTPQQFHDYLFEIDKNYKSPTPTAQNAKQEAYYLSNVFNNFIHTNQKFNIPSFIEKWKGSLAYIGNHQVVADLPYYELKGGRFSSTFWKVVYIQLLLSWKSRFHFFIDFIKTKWYGRPFIK,seq_64d6632bec2db094,l-tryptophan,3.0165608045532997,0.11484593015314992,3.2431153233111583,2.6742213272068787,2.7459160532569777,2.6895777338131563,3.4978327557913493,3.384648878084458,3.06574186490721,2.9115812462095594,3.011260039541839,2.941712823410411 +fold5_WT_idx014157,test,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,MVKDTYISSASKTPPMERTVRVTGMTCAMCVKSIETAVGSLEGVEEVRVNLATETAFIRFDEKRIDFETIKRVIEDLGYGVVDEQAAVSAEVEHLSRMKRKLYVAAFAGVLLLFLAHFISLPYEDFVQLLIALPAIFYSGSSIFKAAFSALRRRTLNMDVMYSMGVGAAFLASVLSTAGVLPREYSFYETSVLLLAFLLLGRTLEARAKSRTGEAIKKLVGLQAKTAVVIRDGKEIAVPVEEVAVGDIVIVRPGEKIPVDGVVVEGESYVDESMISGEPVPVLKSKGDEVFGATINNTGVLKIRATRVGGETLLAQIVKLVEDAMGSKPPIQRLADKVVAYFIPTVLLVAISAFIYWYFIAHAPLLFAFTTLIAVLVVACPCAFGLATPTALTVGMGKGAELGILIKNADALEVAEKVTAVIFDKTGTLTKGKPEVTDLVPLNGDERELLRLAAIAERRSEHPIAEAIVKKALEHGIELGEPEKVEVIAGEGVVADGILVGNKRLMEDFGVAVSNEVELALEKLEREAKTAVIVARNGRVEGIIAVSDTLKESAKPAVQELKRMGIKVGMITGDNWRSAEAISRELNLDLVIAEVLPHQKSEEVKKLQAKEVVAFVGDGINDAPALAQADLGIAVGSGSDVAVESGDIVLIRDDLRDVVAAIQLSRKTMSKIKQNIFWALIYNVILIPAAAGLLYPIFGVVFRPEFAGLAMAMSSVSVVANSLLLRNYVPPIRRGGDSVEKIVLELSGLSCHHCVARVKKALEEAGAKVEKVDLNEAVVAGNKEDVDKYIKAVEAAGYQAKLRS,seq_82fea28e76bd9f1a,validamine 7-phosphate,0.5887717865333216,0.13897346408641542,0.428013028274682,0.765366788132157,0.8173399569989462,0.4733461053247563,0.8937643182849824,0.38095265385717747,0.439995302147035,0.6813933145792483,0.7300415702828337,0.2775048274513988 +fold5_WT_idx014158,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MVKDTYISSASKTPPMERTVRVTGMTCAMCVKSIETAVGSLEGVEEVRVNLATETAFIRFDEKRIDFETIKRVIEDLGYGVVDEQAAVSAEVEHLSRMKRKLYVAAFAGVLLLFLAHFISLPYEDFVQLLIALPAIFYSGSSIFKAAFSALRRRTLNMDVMYSMGVGAAFLASVLSTAGVLPREYSFYETSVLLLAFLLLGRTLEARAKSRTGEAIKKLVGLQAKTAVVIRDGKEIAVPVEEVAVGDIVIVRPGEKIPVDGVVVEGESYVDESMISGEPVPVLKSKGDEVFGATINNTGVLKIRATRVGGETLLAQIVKLVEDAMGSKPPIQRLADKVVAYFIPTVLLVAISAFIYWYFIAHAPLLFAFTTLIAVLVVACPCAFGLATPTALTVGMGKGAELGILIKNADALEVAEKVTAVIFDKTGTLTKGKPEVTDLVPLNGDERELLRLAAIAERRSEHPIAEAIVKKALEHGIELGEPEKVEVIAGEGVVADGILVGNKRLMEDFGVAVSNEVELALEKLEREAKTAVIVARNGRVEGIIAVSDTLKESAKPAVQELKRMGIKVGMITGDNWRSAEAISRELNLDLVIAEVLPHQKSEEVKKLQAKEVVAFVGDGINDAPALAQADLGIAVGSGSDVAVESGDIVLIRDDLRDVVAAIQLSRKTMSKIKQNIFWALIYNVILIPAAAGLLYPIFGVVFRPEFAGLAMAMSSVSVVANSLLLRNYVPPIRRGGDSVEKIVLELSGLSCHHCVARVKKALEEAGAKVEKVDLNEAVVAGNKEDVDKYIKAVEAAGYQAKLRS,seq_82fea28e76bd9f1a,"2-methyl-1-(2,4,6-trihydroxyphenyl)propan-1-one",-0.6089847705651865,0.1236831817717251,-0.7245447140351865,-0.5701842830261888,-0.6852828380878565,-0.8921968907389354,-0.36385216259695785,-0.6209871350731254,-0.42220620932503705,-0.7479534871677432,-0.3286049327160939,-0.7340350528847398 diff --git a/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold5_seqid_leq_60/catpred_raw/catpred_input_input_output.csv b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold5_seqid_leq_60/catpred_raw/catpred_input_input_output.csv new file mode 100644 index 00000000..e69de29b diff --git a/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold5_seqid_leq_60/catpred_raw/catpred_output.csv b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold5_seqid_leq_60/catpred_raw/catpred_output.csv new file mode 100644 index 00000000..e69de29b diff --git a/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold5_seqid_leq_60/dlkcat_input.tsv b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold5_seqid_leq_60/dlkcat_input.tsv new file mode 100644 index 00000000..fdef55c2 --- /dev/null +++ b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold5_seqid_leq_60/dlkcat_input.tsv @@ -0,0 +1,193 @@ +Substrate Name Substrate SMILES Protein Sequence pair_id split +benzyl alcohol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MPNKITKEALTFDDVSLIPRKSSVLPSEVSLKTQLTKNISLNIPFLSSAMDTVTESQMAIAIAKEGGIGIIHKNMSIEAQRKEIEKVKTYKFQKTINTNGDTNEQKPEIFTAKQHLEKSDAYKNAEHKEDFPNACKDLNNKLRVGAAVSIDIDTIERVEELVKAHVDILVIDSAHGHSTRIIELIKKIKTKYPNLDLIAGNIVTKEAALDLISVGADCLKVGIGPGSICTTRIVAGVGVPQITAICDVYEACNNTNICIIADGGIRFSGDVVKAIAAGADSVMIGNLFAGTKESPSEEIIYNGKKFKSYVGMGSISAMKRGSKSRYFQLENNEPKKLVPEGIEGMVPYSGKLKDILTQLKGGLMSGMGYLGAATISDLKINSKFVKISHSSLKESHPHDVFSIT fold5_WT_idx000442 test +nadp+ O=C([O-])C(=O)[C@@H](O)[C@H](O)[C@H](O)CO MKPSVILYKALPDDLLQRLQEHFTVHQVANLSPQTVEQNAAIFAEAEGLLGSNENVNAALLEKMPKLRATSTISVGYDNFDVDALTARKILLMHTPTVLTETVADTLMALVLSTARRVVEVAERVKAGEWTASIGPDWYGTDVHHKTLGIVGMGRIGMALAQRAHFGFNMPILYNARRHHKEAEERFNARYCDLDTLLQESDFVCLILPLTDETHHLFGAEQFAKMKSSAIFINAGRGPVVDENALIAALQKGEIHAAGLDVFEQEPLSVDSPLLSMANVVAVPHIGSATHETRYGMAACAVDNLIDALQGKVEKNCVNPHVAD fold5_WT_idx000549 test +d-threose N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSVGKPLPHDSARAHVTGQARYLDDLPCPANTLHLAFGLSTEASAAITGLDLEPVRESPGVIAVFTAADLPHDNDASPAPSPEPVLATGEVHFVGQPIFLVAATSHRAARIAARKARITYAPRPAILTLDQALAADSRFEGGPVIWARGDVETALAGAAHLAEGCFEIGGQEHFYLEGQAALALPAEGGVVIHCSSQHPSEIQHKVAHALGLAFHDVRVEMRRMGGGFGGKASQGNHLAIACAVAARATGRPCKMRYDRDDDMVITGKRHDFRIRYRIGADASGKLLGADFVHLARCGWSADLSLPVCDRAMLHADGSYFVPALRIESHRLRTNTQSNTAFRGFGGPQGALGMERAIEHLARGMGRDPAELRALNFYDPPERGGLSAPPSPPEPIATKKTQTTHYGQEVADCVLGELVTRLQKSANFTTRRAEIAAWNSTNRTLARGIALSPVKFGISFTLTHLNQAGALVQIYTDGSVALNHGGTEMGQGLHAKMVQVAAAVLGIDPVQVRITATDTSKVPNTSATAASSGADMNGMAVKDACETLRGRLAGFVAAREGCAARDVIFDAGQVQASGKSWRFAEIVAAAYMARISLSATGFYATPKLSWDRLRGQGRPFLYFAYGAAITEVVIDRLTGENRILRTDILHDAGASLNPALDIGQIEGAYVQGAGWLTTEELVWDHCGRLMTHAPSTYKIPAFSDRPRIFNVALWDQPNREETIFRSKAVGEPPFLLGISAFLALHDACAACGPHWPDLQAPATPEAVLAAVRGAEGRA fold5_MD_idx000641 test +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAPKSSTRVPLSVKGPIDCPYEGKEMLNLPQFNRGTAFTAEERDLFNLVGNLPAALQTLQNQVDRAYDQYSSISTALGKNTFLMSLKVQNEVLYFKLLQDHLKEMFSIIYTPTESEAIEHYSRLFRRPEGCFLNINHPEYIERSLAAWGTEEDIDYIIVSDGEEILGIGDQGVGAIGISSAKAVLMTLCAGVHPSRCIPVALDVGTDNEQLLEDELYLGNRHNRVRGGRYDKFVDDFVQCVKKLYPRAVLHFEDFGLPNARRLLDTYRPRLACFNDDVQGTGAVTLAALSSAVRVAGIDFRDLRTVIFGAGTAGTGIADQLRDFLNTQGISKQQVIDHIWLVDKPGLLLKSMHDKLTSAQRPYAASDDRWKEIDTKSLSEIVKKVKPHVLIGCSTKPKAFNEAVLREMAKHVERPIVFPLSNPTRLHEATPAEIFKYTDGKALVATGSPFDPVDGKEIAENNNCFVYPGIGMGSILSRADRVTETMIAAVVKELASLAPSEKDPTGALLPDVADIRDISAKIATAVVLQALEEGTARVEEIEGIKVPRDRDHCLEWVKEQMWQPEYRPLRKV fold5_WT_idx000739 test +nadph C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MATIFSGGSVSPFLFHTNKGTSFTPKAPILHLKRSFSAKSVASVGTEPSLSPAVQTFWKWLQEEGVITAKTPVKASVVTEGLGLVALKDISRNDVILQVPKRLWINPDAVAASEIGRVCSELKPWLSVILFLIRERSREDSVWKHYFGILPQETDSTIYWSEEELQELQGSQLLKTTVSVKEYVKNECLKLEQEIILPNKRLFPDPVTLDDFFWAFGILRSRAFSRLRNENLVVVPMADLINHSAGVTTEDHAYEVKGAAGLFSWDYLFSLKSPLSVKAGQQVYIQYDLNKSNAELALDYGFIEPNENRHAYTLTLEISESDPFFDDKLDVAESNGFAQTAYFDIFYNRTLPPGLLPYLRLVALGGTDAFLLESLFRDTIWGHLELSVSRDNEELLCKAVREACKSALAGYHTTIEQDRELKEGNLDSRLAIAVGIREGEKMVLQQIDGIFEQKELELDQLEYYQERRLKDLGLCGENGDILGDLGKFF fold5_MD_idx000909 test +menadione CCCCO MKKPLRTSLLMLCLATPLAALAAGVDEAAIRATEQAGGEWLSHGRTYAEQRFSPLKQIDASNVRSLGLAWYMDLDNTRGLEATPLFHDGVIYTSMSWSRVIAVDAASGKELWRYDPEVAKVKARTSCCDAVNRGVALWGDKVYVGTLDGRLIALDAKTGKAIWSQQTTDPAKPYSITGAPRVVKGKVIIGNGGAEYGVRGFVSAYDADTGKLAWRFYTVPGDPALPYEHPELREAAKTWQGDQYWKLGGGGTVWDSMAYDPELDLLYVGTGNGSPWNREVRSPGGGDNLYLSSILAIRPDTGKLAWHYQVTPGDSWDFTATQQITLAELNIDGKPRKVLMQAPKNGFFYVLDRTNGKLISAEKFGKVTWAEKVDLATGRPVEAPGVRYEKEPIVMWPSPFGAHNWHSMSFNPGTGLVYIPYQEVPGVYRNEGKDFVTRKAFNTAAGFADATDVPAAVVSGALLAWDPVKQKAAWKVPYPTHWNGGTLSTAGNLVFQGTAAGQMHAYSADKGEALWQFEAQSGIVAAPMTFELAGRQYVAIMAGWGGVATLTGGESMNLPGMKNRSRLLVFALDGKAQLPPPAPAPAKVERVPQPVTAAPEQVQAGKQLYGQFCSVCHGMGTISGGLIPDLRQSSDATREHFQQIVLQGALKPLGMPSFDDSLKPEEVEQIKLYVMSREYEDYMARHKAAP fold5_WT_idx001001 test +nadph CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 GPSTDLVIGNKGFDGGIDSAILR fold5_WT_idx001070 test +butanal OO MADSRDPASDQMQHWKEQRAAQKADVLTTGAGNPVGDKLNVITVGPRGPLLVQDVVFTDEMAHFDRERIPERVVHAKGAGAFGYFEVTHDITKYSKAKVFEHIGKKTPIAVRFSTVAGESGSADTVRDPRGFAVKFYTEDGNWDLVGNNTPIFFIRDPILFPSFIHSQKRNPQTHLKDPDMVWDFWSLRPESLHQVSFLFSDRGIPDGHRHMNGYGSHTFKLVNANGEAVYCKFHYKTDQGIKNLSVEDAARLSQEDPDYGIRDLFNAIATGKYPSWTFYIQVMTFNQAETFPFNPFDLTKVWPHKDYPLIPVGKLVLNRNPVNYFAEVEQIAFDPSNMPPGIEASPDKMLQGRLFAYPDTHRHRLGPNYLHIPVNCPYRARVANYQRDGPMCMQDNQGGAPNYYPNSFGAPEQQPSALEHSIQYSGEVRRFNTANDDNVTQVRAFYVNVLNEEQRKRLCENIAGHLKDAQIFIQKKAVKNFTEVHPDYGSHIQALLDKYNAEKPKNAIHTFVQSGSHLAAREKANL fold5_WT_idx001177 test +nad+ N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MSEFKGCPMGHGAAPQNGDGGDSGDTGNGWHGAQMDFARDMSYGDYLGLDQILSAQHPLSPDHNEMLFIVQHQTTELWMKLMLHELRAARDGVKSDQLQPAFKMLARVSRIMDQLVQAWNVLATMTPPEYSAMRPYLGASSGFQSYQYREIEFILGNKNAAMLRPHAHRPEHLELVETALHTPSMYDEAIRLMARRGFQIDPEVVERDWTQPTQYNASVEAAWLEVYRNPSAHWELYELGEKFVDLEDAFRQWRFRHVTTVERVIGFKRGTGGTEGVSYLRRMLDVVLFPELWKLRTDL fold5_WT_idx001219 test +estrone CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O MSWIKEGELSLWERFCANIIKAGPMPKHIAFIMDGNRRYAKECQVERQEGHSQGFNKLAETLRWCLNLGILEVTVYAFSIENFKRSKSEVDGLMDLARQKFSRLMEEKEKLQKHGVCIRVLGDLHLLPLDLQELIAQAVQATKNYNKCFLNVCFAYTSRHEISNAVREMAWGVEQGLLDPSDISESLLDKCLYTNRSPHPDILIRTSGEVRLSDFLLWQTSHSCLVFQPVLWPEYTFWNLFEAILQFQMNHSVLQKARDMYAEERKRQQLERDQATVTEQLLREGLQASGDAQLRRTRLHKLSARREERVQGFLQALELKRADWLARLGTASA fold5_MD_idx001257 test +4-nitroacetophenone N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MLPPVPALADYGISPDHGFLPPEPPLDVLPDPFYARWEWMVSNLQSLLLSRRIRDVVDQMPILSTSYLQSEGEWRRAYVVLGFILHGYVWGGSKPSERIPPQITIPLLEVCKHLELPPVATYAGVCLWNYRSIFPEEAADDVSNLSCLNTFTGSLDEQWFYLISVAIEARGAPSLSLALQAIAAARAGNSLVVTESLQKLAEVIDEVGALLERMYENCDPYVFYHRIRPYLAGSKNMADAGLPHGLLYDDGSTKPEYRQYGGGSNAQSSLIQFWDIALGVEHRPTGETRSETDKDDKEGVTGAPRHGFIHEMRSYMPGPHRRFLEHVSTVANIREYVEARRSDKALCIAYDACLSMLRTLRDKHIQMVSRYIIIPSRDAKGRAPRSSSPRRHAATTNLANTRNSDGKNKKLRGTGGTALIPFLKQARDETGEPAIDAWARRLLSNAPTEASFAALSKVGEHPDGHLQVVGLSGTWAADDSEGGICHW fold5_WT_idx001263 test +nadph O=O MTLSEDTLRAVEATAGLIAAQGIEFTRAFYERMLTKNEELKNIFNLAHQRTLRQPKALLDSLVAYALNIRRINELYELKGKGLPVPPEHWAELQGFFSAAERVANKHTSFGIQPAQYQIVGAHLLATIEDRITKDKDILAEWAKAYQFLADLFIKREEEIYAATEGCKGGWRQTRTFRVEEKTRVNEIICKFRLVPAEEGAGVVEHRPGQYLAIFVRSPEHFQHQQIRQYSIISAPNSAYYEIAVHRDEKGTVSRYLHDYVSTGDLLEVAPPYGDFFLRYLEADEQAPADTQASQEFQMLQSGAINFAAEKTMPIVLISGGIGQTPLLSMLRFLAQKEGKETARPIFWIHAAHNSRVRAFKEEVDAIRETALPSLRVVTFLSEVRATDREGEDYDFAGRINLDRISELTKLEADNANPHYFFVGPTGFMTAVEEQLKTKSVPNSRIHFEMFGPFKASH fold5_WT_idx001314 test +methylglyoxal CCOc1ccc2ccc(=O)oc2c1 MGDSHVDTSSTVSEAVAEEVSLFSMTDMILFSLIVGLLTYWFLFRKKKEEVPEFTKIQTLTSSVRESSFVEKMKKTGRNIIVFYGSQTGTAEEFANRLSKDAHRYGMRGMSADPEEYDLADLSSLPEIDNALVVFCMATYGEGDPTDNAQDFYDWLQETDVDLSGVKFAVFGLGNKTYEHFNAMGKYVDKRLEQLGAQRIFELGLGDDDGNLEEDFITWREQFWPAVCEHFGVEATGEESSIRQYELVVHTDIDAAKVYMGEMGRLKSYENQKPPFDAKNPFLAAVTTNRKLNQGTERHLMHLELDISDSKIRYESGDHVAVYPANDSALVNQLGKILGADLDVVMSLNNLDEESNKKHPFPCPTSYRTALTYYLDITNPPRTNVLYELAQYASEPSEQELLRKMASSSGEGKELYLSWVVEARRHILAILQDCPSLRPPIDHLCELLPRLQARYYSIASSSKVHPNSVHICAVVVEYETKAGRINKGVATNWLRAKEPAGENGGRALVPMFVRKSQFRLPFKATTPVIMVGPGTGVAPFIGFIQERAWLRQQGKEVGETLLYYGCRRSDEDYLYREELAQFHRDGALTQLNVAFSREQSHKVYVQHLLKQDREHLWKLIEGGAHIYVCGDARNMARDVQNTFYDIVAELGAMEHAQAVDYIKKLMTKGRYSLDVWS fold5_WT_idx001384 test +indole-3-acetaldehyde N=C(N)NCCC[C@H](N)C(=O)O MEEKEILWNEAKAFIAACYQELGKEEEVKDRLADIKSEIDLTGSYVHTKEELEHGAKMAWRNSNRCIGRLFWNSLNVIDRRDVRTKEEVRDALFHHIETATNNGKIRPTITIFPPEEKGEKQVEIWNHQLIRYAGYESDGERIGDPASCSLTAACEELGWRGERTDFDLLPLIFRMKGDEQPVWYELPRSLVIEVPITHPDIEAFSDLELKWYGVPIISDMKLEVGGIHYNAAPFNGWYMGTEIGARNLADEKRYDKLKKVASVIGIAADYNTDLWKDQALVELNKAVLHSYKKQGVSIVDHHTAASQFKRFEEQEEEAGRKLTGDWTWLIPPISPAATHIFHRSYDNSIVKPNYFYQDKPYE fold5_WT_idx001406 test +p-nitrobenzaldehyde [C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+3] MKIRFVFILSVLISGVCCISKNVSRRVANRMTAHSRFLFVHDKYKRNKNFKLKNNKEENNFINLYTVKNPLKCKIVDKINLVRPNSPNEVYHLEINHNGLFKYLEGHTCGIIPYYNELDNNPNNQINKDHNIINTTNHTNHNNIALSHIKKQRCARLYSISSSNNMENLSVAIKIHKYEQTENAPNITNYGYCSGFIKNLKINDDIYLTGAHGYFNLPNDAIQKNTNFIFIATGTGISPYISFLKKLFAYDKNNLYNRNSNYTGYITIYYGVYNEDSILYLNELEYFQKMYPNNINIHYVFSYKQNSDATSFYVQDEIYKRKTEFLNLFNNYKCELYICGHKSIRYKVMDILKSHDQFDEKKKKRVHVEVY fold5_WT_idx001475 test +1-deoxy-d-xylulose 5-phosphate N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MTKLHFDTAEPVKITLPNGLTYEQPTGLFINNKFMKAQDGKTYPVEDPSTENTVCEVSSATTEDVEYAIECADRAFHDTEWATQDPRERGRLLSKLADELESQIDLVSSIEALDNGKTLALARGDVTIAINCLRDAAAYADKVNGRTINTGDGYMNFTTLEPIGVCGQIIPWNFPIMMLAWKIAPALAMGNVCILKPAAVTPLNALYFASLCKKVGIPAGVVNIVPGPGRTVGAALTNDPRIRKLAFTGSTEVGKSVAVDSSESNLKKITLELGGKSAHLVFDDANIKKTLPNLVNGIFKNAGQICSSGSRIYVQEGIYDELLAAFKAYLETEIKVGNPFDKANFQGAITNRQQFDTIMNYIDIGKKEGAKILTGGEKVGDKGYFIRPTVFYDVNEDMRIVKEEIFGPVVTVAKFKTLEEGVEMANSSEFGLGSGIETESLSTGLKVAKMLKAGTVWINTYNDFDSRVPFGGVKQSGYGREMGEEVYHAYTEVKAVRIKL fold5_WT_idx001571 test +nadh N[C@@H](CC1(C(=O)O)C=CC(O)C=C1)C(=O)[O-] MLLHFSPAKPLISPPNLRRNSPTFLISPPRSLRIRAIDAAQIFDYETQLKSEYRKSSALKIAVLGFGNFGQFLSKTLIRHGHDLITHSRSDYSDAANSIGARFFDNPHDLCEQHPDVVLLCTSILSTESVLRSFPFQRLRRSTLFVDVLSVKEFPKALFIKYLPKEFDILCTHPMFGPESGKHSWSGLPFVYDKVRIGDAASRQERCEKFLRIFENEGCKMVEMSCEKHDYYAAGSQFVTHTMGRVLEKYGVESSPINTKGYETLLDLVENTSSDSFELFYGLFMYNPNALEQLERLDMAFESVKKELFGRLHQQYRKQMFGGEVQSPKKTEQKLLNDGGVVPMNDISSSSSSSSSSS fold5_WT_idx001645 test +3-hydroxypyruvate O=C(O)C(=O)CC1(C(=O)O)C=CC(O)C=C1 MLLHFSPAKPLISPPNLRRNSPTFLISPPRSLRIRAIDAAQIFDYETQLKSEYRKSSALKIAVLGFGNFGQFLSKTLIRHGHDLITHSRSDYSDAANSIGARFFDNPHDLCEQHPDVVLLCTSILSTESVLRSFPFQRLRRSTLFVDVLSVKEFPKALFIKYLPKEFDILCTHPMFGPESGKHSWSGLPFVYDKVRIGDAASRQERCEKFLRIFENEGCKMVEMSCEKHDYYAAGSQFVTHTMGRVLEKYGVESSPINTKGYETLLDLVENTSSDSFELFYGLFMYNPNALEQLERLDMAFESVKKELFGRLHQQYRKQMFGGEVQSPKKTEQKLLNDGGVVPMNDISSSSSSSSSSS fold5_WT_idx001646 test +pyruvate N[C@@H](CS)C(=O)O QKVLGRIQAQVLRSRATNALANVVRHEATSSRTAAKPAATSKEFRERQVRFNIKNEQTEGRPLYLDAQATTPMDPRVLDAMLPYLTNFYGNPHSRTHAYGWETESAVEKAREQVATLIGADPKEIIFTSGATESNNIAVKGVARFYGTKKRHVITTQTEHKCVLDSCRALENEGFKVTYLPVLANGLIDLQQLEETITSETSLVSIMTVNNEIGVRQPVDEIGKLCRSRRVFFHTDAAQAVGKVPLDVNAMNIDLMSISGHKIYGPKGVGALYVRRRPRVRLEPIQSGGGQERGLRSGTVPAPLAVGLGAAAELSLREMDYDKKWVDFLSNRLLDRISSALPHVIRNGDAKATYNGCLNLSFAYVEGESLLMALKDVALSSGSACTSASLEPSYVLRAIGTDEDLAHSSIRFGIGRFTTVEEVDYTADKCIKHVERLREMSPLWEMVQEGIDLKTIQWSQH fold5_MD_idx001665 test +pyruvate N[C@@H](CS)C(=O)O STRRQAITLYRNLLRESEKLPSYNFRMYAARKIRDTFRANRSTRDFAEIDRQMAEGQQNLELIRRQVIIGHLYSADKLVIENKKTLKPSDD fold5_MD_idx001667 test +nad+ CSCC[C@H](N)C(=O)O ADDKNPLEECFREDDYEEFLEIAKNGLKKTSNPKHIVYPVKPSEQLYEESLRDQLPTSMHRYPSMIQKIFFAGEYTANAHGWIDSTIK fold5_WT_idx001813 test +l-malate O=N[O-] MAEQMQISRRTILAGAALAGALAPVLATTSAWGQGAVRKATAAEIAALPRQKVELVDPPFVHAHSQVAEGGPKVVEFTMVIEEKKIVIDDAGTEVHAMAFNGTVPGPLMVVHQDDYLELTLINPETNTLMHNIDFHAATGALGGGGLTEINPGEKTILRFKATKPGVFVYHCAPPGMVPWHVVSGMNGAIMVLPREGLHDGKGKALTYDKIYYVGEQDFYVPRDENGKYKKYEAPGDAYEDTVKVMRTLTPTHVVFNGAVGALTGDKAMTAAVGEKVLIVHSQANRDTRPHLIGGHGDYVWATGKFNTPPDVDQETWFIPGGAAGAAFYTFQQPGIYAYVNHNLIEAFELGAAAHFKVTGEWNDDLMTSVLAPSGT fold5_WT_idx001975 test +l-malate N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSRKIVVVGGVAGGASVAARLRRLSEEDEIIMVERGEYISFANCGLPYYIGGVITERQKLLVQTVERMSKRFNLDIRVLSEVVKINKEEKTITIKNVTTNETYNEAYDVLILSPGAKPIVPSIPGIEEAKALFTLRNVPDTDRIKAYIDEKKPRHATVIGGGFIGVEMVENLRERGIEVTLVEMANQVMPPIDYEMAAYVHEHMKNHDVELVFEDGVDALEENGAVVRLKSGSVIQTDMLILAIGVQPESSLAKGAGLALGVRGTIKVNEKFQTSDPHIYAIGDAIEVKDFVTETETMIPLAWPANRQGRMLADIIHGHTDSLYKGTLGTSVAKVFDLTVATTGLNEKILKRLNIPYEVVHVQANSHAGYYPNATPVLIKLIFNKDSGKIYGAQTLGRDGVDKRMDVIATAIKANLTVLDLPDLELSYAPPYSSAKDPVNMVGYAASNIVDGFVDTVQWHEIDRIVENGGYLIDVREPNELKQGMIKGSINIPLDELRDRLEEVPVDKDIYITCQLGMRGYVAARMLMEKGYKVKNVDGGFKLYGTVLPERIVY fold5_WT_idx001982 test +l-malate CN(C)c1ccc(N=Nc2ccc(S(=O)(=O)N[C@@H](CC[S@@](C)=O)C(=O)O)cc2)cc1 MASSTRLTIIQSSFVSARTRLNYVSKTNHSGFACRSLSKPRNLSLSVYSMGSSSSSPKPDNVQEAEKNEFASLSENEWKKRLTPEQYYITRQKGTERAFTGEYWNSKTPGVYNCVCCDTPLFDSSTKFDSGTGWPSYYQPIGNNVKTKLDLSIIFMPRQEVVCAVCNAHLGHVFDDGPRPTGKRYCLNSAALKLNALEKTRD fold5_WT_idx002008 test +l-malate N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MSGGSARSLGKGSAPPGPVPEGLIRVYSMRFCPFAQRTLLVLNAKGIRHQVININLKNKPEWFFQKNPSGLVPVLENSQGQLIYESAITCEYLDEAYPGKKLLPDDPYEKACQKMVFELSSKVPPLLIRFIRRENEADCSGLKEELRKEFSKLEEVLTKKKTTYFGGSSLSMIDYLIWPWFERLEALELNECIDHTPKLKLWMAAMMKDPAVSALHIEPRDLRAFNDLYLQNSPEACDYGL fold5_WT_idx002015 test +isocitrate C[C@](O)(C(=O)[O-])[C@H](CC(=O)[O-])C(=O)[O-] MSLHSPGQAFRAALAKENPLQIVGAINANHALLAQRAGYQAIYLSGGGVAAGSLGLPDLGISTLDDVLTDIRRITDVCPLPLLVDADIGFGSSAFNVARTVKSIAKAGAAALHIEDQVGAARCGHRPNKAIVSKEEMVDRIRAAVDARTDPNFVIMARTDALAVEGLEAALDRAQAYVDAGADMLFPEAITELSMYRRFADVAQVPILANITEFGATPLFTTDELRSAHVAMALYPLSAFRAMNRAAEKVYTVLRQEGTQKNVIDIMQTRNELYESINYYQFEEKLDALYRNKKS fold5_MD_idx002100 test +2-oxoglutarate N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSESTPEVSSSYPPPAHFAEHANARAELYREAEEDRLAFWAKQANRLSWTTPFTEVLDWSGAPFAKWFVGGELNVAYNCVDRHVEAGHGDRVAIHWEGEPVGDRRTLTYSDLLAEVSKAANALTDLGLVAGDRVAIYLPLIPEAVIAMLACARLGIMHSVVFGGFTAAALQARIVDAQAKLLITADGQFRRGKPSPLKAAADEALAAIPDCSVEHVLVVRRTGIEMAWSEGRDLWWHHVVGSASPAHTPEPFDSEHPLFLLYTSGTTGKPKGIMHTSGGYLTQCCYTMRTIFDVKPDSDVFWCTADIGWVTGHTYGVYGPLCNGVTEVLYEGTPDTPDRHRHFQIIEKYGVTIYYTAPTLIRMFMKWGREIPDSHDLSSLRLLGSVGEPINPEAWRWYRDVIGGGRTPLVDTWWQTETGSAMISPLPGIAAAKPGSAMTPLPGISAKIVDDHGDPLPPHTEGAQHVTGYLVLDQPWPSMLRGIWGDPARYWHSYWSKFSDKGYYFAGDGARIDPDGAIWVLGRIDDVMNVSGHRISTAEVESALVAHSGVAEAAVVGVTDETTTQAICAFVVLRANYAPHDRTAEELRTEVARVISPIARPRDVHVVPELPKTRSGKIMRRLLRDVAENRELGDTSTLLDPTVFDAIRAAK fold5_WT_idx002182 test +isocitrate O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO MSQPIFNDKQFQEALSRQWQRYGLNSAAEMTPRQWWLAVSEALAEMLRAQPFAKPVANQRHVNYISMEFLIGRLTGNNLLNLGWYQDVQDSLKAYDINLTDLLEEEIDPALGNGGLGRLAACFLDSMATVGQSATGYGLNYQYGLFRQSFVDGKQVEAPDDWHRSNYPWFRHNEALDVQVGIGGKVTKDGRWEPEFTITGQAWDLPVVGYRNGVAQPLRLWQATHAHPFDLTKFNDGDFLRAEQQGINAEKLTKVLYPNDNHTAGKKLRLMQQYFQCACSVADILRRHHLAGRKLHELADYEVIQLNDTHPTIAIPELLRVLIDEHQMSWDDAWAITSKTFAYTNHTLMPEALERWDVKLVKGLLPRHMQIINEINTRFKTLVEKTWPGDEKVWAKLAVVHDKQVHMANLCVVGGFAVNGVAALHSDLVVKDLFPEYHQLWPNKFHNVTNGITPRRWIKQCNPALAALLDKSLQKEWANDLDQLINLEKFADDAKFRQQYREIKQANKVRLAEFVKVRTGIEINPQAIFDIQIKRLHEYKRQHLNLLHILALYKEIRENPQADRVPRVFLFGAKAAPGYYLAKNIIFAINKVADVINNDPLVGDKLKVVFLPDYCVSAAEKLIPAADISEQISTAGKEASGTGNMKLALNGALTVGTLDGANVEIAEKVGEENIFIFGHTVEQVKAILAKGYDPVKWRKKDKVLDAVLKELESGKYSDGDKHAFDQMLHSIGKQGGDPYLVMADFAAYVEAQKQVDVLYRDQEAWTRAAILNTARCGMFSSDRSIRDYQARIWQAKR fold5_WT_idx002242 test +testosterone C[S+](CCCN)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MEPGPDGPAASGPAAIREGWFRETCSLWPGQALSLQVEQLLHHRRSRYQDILVFRSKTYGNVLVLDGVIQCTERDEFSYQEMIANLPLCSHPNPRKVLIIGGGDGGVLREVVKHPSVESVVQCEIDEDVIQVSKKFLPGMAIGYSSSKLTLHVGDGFEFMKQNQDAFDVIITDSSDPMGPAESLFKESYYQLMKTALKEDGVLCCQGECQWLHLDLIKEMRQFCQSLFPVVAYAYCTIPTYPSGQIGFMLCSKNPSTNFQEPVQPLTQQQVAQMQLKYYNSDVHRAAFVLPEFARKALNDVS fold5_WT_idx002343 test +glycolate CC(=O)C(=O)[O-] MHVATSVIEDQPLRATPAEGETLYEFSQSPLLERQSRQESNARSYPRRIPLALKKARGLLVEDVEGRTFIDCLAGAGTLALGHNHPVVIEAIRQVLADELPLHTLDLTTPVKDQFVQDLFGLLPPALAAEAKIQFCGPTGTDAVEAALKLVRTATGRSTILSFQGGYHGMSQGALGLMGNLGPKKPLGAVLSTGVQFLPYPYDYRCPFGLGGEAGVKANLHYLENLLNDPEGGVQLPAAVIVEVVQGEGGVVPADLDWLRGLRRITEQAGVALIVDEIQSGFARTGRMFAFEHAGIVPDVVVLSKAIGGSLPLAVVVYREWLDKWQPGAHAGTFRGNQMAMAAGSAVMRYLKEHDLAAHAAAMGERLAEHLRILQRDYPQLGDIRGRGLMLGVEIVDPQGEADALGHPPTDGALASRVQRECLRRGLILELGGRHGSVVRFLPPLIIGAEQIDEVARRFARALGAALAG fold5_WT_idx002516 test +2-deoxy-d-glucose N[C@H](COP(=O)(O)O)Cc1cnc[nH]1 MNPLDLIAKRAYPYETEKRDKTYLALNENPFPFPEDLVDEVFRRLNSDALRIYYDSPDEELIEKILSYLDTDFLSKNNVSVGNGADEIIYVMMLMFDRSVFFPPTYSCYRIFAKAVGAKFLEVPLTKDLRIPEVNVGEGDVVFIPNPNNPTGHVFEREEIERILKTGAFVALDEAYYEFHGESYVDFLKKYENLAVIRTFSKAFSLAAQRVGYVVASEKFIDAYNRVRLPFNVSYVSQMFAKVALDHREIFEERTKFIVEERERMKSALREMGYRITDSRGNFVFVFMEKEEKERLLEHLRTKNVAVRSFREGVRITIGKREENDMILRELEVFK fold5_WT_idx002551 test +d-galactose Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MQSQDSCYGVAFRSIITNDEALFKKTIHFYHTLGFATVKDFNKFKHGENSLLSSGTSQDSLREVWLESFKLSEVDASGFRIPQQEATNKAQSQGALLKIRLVMSAPIDETFDTNETATITYFSTDLNKIVEKFPKQAEKLSDTLVFLKDPMGNNITFSGLANATDSAPTSKDAFLEATSEDEIISRASSDASDLLRQTLGSSQKKKKIAVMTSGGDSPGMNAAVRAVVRTGIHFGCDVFAVYEGYEGLLRGGKYLKKMAWEDVRGWLSEGGTLIGTARSMEFRKREGRRQAAGNLISQGIDALVVCGGDGSLTGADLFRHEWPSLVDELVAEGRFTKEEVAPYKNLSIVGLVGSIDNDMSGTDSTIGAYSALERICEMVDYIDATAKSHSRAFVVEVMGRHCGWLALMAGIATGADYIFIPERAVPHGKWQDELKEVCQRHRSKGRRNNTIIVAEGALDDQLNPVTANDVKDALIELGLDTKVTILGHVQRGGTAVAHDRWLATLQGVDAVKAVLEFTPETPSPLIGILENKIIRMPLVESVKLTKSVATAIENKDFDKAISLRDTEFIELYENFLSTTVKDDGSELLPVSDRLNIGIVHVGAPSAALNAATRAATLYCLSHGHKPYAIMNGFSGLIQTGEVKELSWIDVENWHNLGGSEIGTNRSVASEDLGTIAYYFQKNKLDGLIILGGFEGFRSLKQLRDGRTQHPIFNIPMCLIPATVSNNVPGTEYSLGVDTCLNALVNYTDDIKQSASATRRRVFVCEVQGGHSGYIASFTGLITGAVSVYTPEKKIDLASIREDITLLKENFRHDKGENRNGKLLVRNEQASSVYSTQLLADIISEASKGKFGVRTAIPGHVQQGGVPSSKDRVTASRFAVKCIKFIEQWNKKNEASPNTDAKVLRFKFDTHGEKVPTVEHEDDSAAVICVNGSHVSFKPIANLWENETNVELRKGFEVHWAEYNKIGDILSGRLKLRAEVAALAAENK fold5_WT_idx002575 test +d-galactose Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MKIVIAPDSYKESLSASEVAQAIEKGFREIFPDAQYVSVPVADGGEGTVEAMIAATQGAERHAWVTGPLGEKVNASWGISGDGKTAFIEMAAASGLELVPAEKRDPLVTTSRGTGELILQALESGATNIIIGIGGSATNDGGAGMVQALGAKLCDANGNEIGFGGGSLNTLNDIDISGLDPRLKDCVIRVACDVTNPLVGDNGASRIFGPQKGASEAMIVELDNNLSHYAEVIKKALHVDVKDVPGAGAAGGMGAALMAFLGAELKSGIEIVTTALNLEEHIHDCTLVITGEGRIDSQSIHGKVPIGVANVAKKYHKPVIGIAGSLTDDVGVVHQHGIDAVFSVLTSIGTLDEAFRGAYDNICRASRNIAATLAIGMRNAG fold5_WT_idx002601 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MKFAVSSKGDQVSDTLKSKIQAYLLDFDMELDENEPEIVISVGGDGTLLYAFHRYSDRLDKTAFVGVHTGHLGFYADWVPHEIEKLVLAIAKTPYHTVEYPLLEVIVTYHENEREERYLALNECTIKSIEGSLVADVEIKGQLFETFRGDGLCLSTPSGSTAYNKALGGAIIHPSIRAIQLAEMASINNRVFRTVGSPLLLPSHHDCMIKPRNEVDFQVTIDHLTLLHKDVKSIRCQVASEKVRFARFRPFPFWKRVQDSFIGKGE fold5_WT_idx002636 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MNNHFKCIGIVGHPRHPTALTTHEMLYRWLCTKGYEVIVEQQIAHELQLKNVKTGTLAEIGQLADLAVVVGGDGNMLGAARTLARYDIKVIGINRGNLGFLTDLDPDNAQQQLADVLEGHYISEKRFLLEAQVCQQDCQKRISTAINEVVLHPGKVAHMIEFEVYIDEIFAFSQRSDGLIISTPTGSTAYSLSAGGPILTPSLDAITLVPMFPHTLSARPLVINSSSTIRLRFSHRRNDLEISCDSQIALPIQEGEDVLIRRCDYHLNLIHPKDYSYFNTLSTKLGWSKKLF fold5_WT_idx002638 test +syringaldazine Cc1[nH]c(=N)[nH]c(=N)c1OCCCOc1cc(Cl)c(Cl)cc1Cl MQSTANYLWHTDDLLGQGATASVYKARNKKSGELVAVKVFNTTSYLRPREVQVREFEVLRKLNHQNIVKLFAVEETGGSRQKVLVMEYCSSGSLLSVLESPENAFGLPEDEFLVVLRCVVAGMNHLRENGIVHRDIKPGNIMRLVGEEGQSIYKLTDFGAARELDDDEKFVSVYGTEEYLHPDMYERAVLRKPQQKAFGVTVDLWSIGVTLYHAATGSLPFIPFGGPRRNKEIMYRITTEKPAGAIAGAQRRENGPLEWSYTLPITCQLSLGLQSQLVPILANILEVEQAKCWGFDQFFAETSDILQRVVVHVFSLSQAVLHHIYIHAHNTIAIFQEAVHKQTSVAPRHQEYLFEGHLCVLEPSVSAQHIAHTTASSPLTLFSTAIPKGLAFRDPALDVPKFVPKVDLQADYNTAKGVLGAGYQALRLARALLDGQELMFRGLHWVMEVLQATCRRTLEVARTSLLYLSSSLGTERFSSVAGTPEIQELKAAAELRSRLRTLAEVLSRCSQNITETQESLSSLNRELVKSRDQVHEDRSIQQIQCCLDKMNFIYKQFKKSRMRPGLGYNEEQIHKLDKVNFSHLAKRLLQVFQEECVQKYQASLVTHGKRMRVVHETRNHLRLVGCSVAACNTEAQGVQESLSKLLEELSHQLLQDRAKGAQASPPPIAPYPSPTRKDLLLHMQELCEGMKLLASDLLDNNRIIERLNRVPAPPDV fold5_WT_idx002711 test +syringaldazine Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MLIAIEGVDGAGKRTLVEKLSGAFRAAGRSVATLAFPRYGQSVAADIAAEALHGEHGDLASSVYAMATLFALDRAGAVHTIQGLCRGYDVVILDRYVASNAAYSAARLHENAAGKAAAWVQRIEFARLGLPKPDWQVLLAVSAELAGERSRGRAQRDPGRARDNYERDAELQQRTGAVYAELAAQGWGGRWLVVGADVDPGRLAATLAPPDVPS fold5_WT_idx002796 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MRGLLVGRMQPFHRGHLQVIKSILEEVDELIICIGSAQLSHSIRDPFTAGERVMMLTKALSENGIPASRYYIIPVQDIECNALWVGHIKMLTPPFDRVYSGNPLVQRLFSEDGYEVTAPPLFYRDRYSGTEVRRRMLDDGDWRSLLPESVVEVIDEINGVERIKHLAKKEVSELGGIS fold5_WT_idx002800 test +syringaldazine CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS MIYGIGLDITELKRIASMAGRQKRFAERILTRSELDQYYELSEKRKNEFLAGRFAAKEAFSKAFGTGIGRQLSFQDIEIRKDQNGKPYIICTKLSQAAVHVSITHTKEYAAAQVVIERLSS fold5_WT_idx002882 test +cu2+ O=S([O-])(O)=S MSQSISSSTKAEEVVSVDVSQAKTLLQSGHQYLDVRTQDEFRRGHCEAAKIVNIPYMLNTPQGRVKNQEFLEQVSSLLNPADDILVGCQSGARSLKATTELVAAGYKKVRNVGGGYLAWVDHSFPINTEEEEPSAN fold5_WT_idx002897 test +syringaldazine CCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1 MKIVPPKPFFFEAGERAVLLLHGFTGNSADVRMLGRFLESKGYTCHAPIYKGHGVPPEELVHTGPDDWWQDVMNGYEFLKNKGYEKIAVAGLSLGGVFSLKLGYTVPIEGIVTMCAPMYIKSEETMYEGVLEYAREYKKREGKSEEQIEQEMEKFKQTPMKTLKALQELIADVRDHLDLIYAPTFVVQARHDEMINPDSANIIYNEIESPVKQIKWYEQSGHVITLDQEKDQLHEDIYAFLESLDW fold5_WT_idx002933 test +dopamine O=C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H]1O MAAPAPRLISVFSSPQELGASLAQLVVQQAACCLADAGARFTLGLSGGSLVSMLARELPAAAAPAGPASLARWTLGFCDERLVPFEHAESTYGLYRTHLLSKLPIFDSQVITINPALPVEEAAEDYAKKLRQAFQGDSIPVFDLLILGVGPDGHTCSLFPDHPLLQEREKIVAPISDSPKPPPQRVTLTLPVLNAARTVIYVATGEGKAAILKRILEDKEENPLPAALVQPSAGKLCWFLDEAAARLLTVPFEKHSTL fold5_WT_idx002973 test +h2o2 O=C([O-])COP(=O)([O-])[O-] MNKFEDIRGVAFDLDGTLVDSAPGLAAAVDMALYALELPVAGEERVITWIGNGADVLMERALTWARQERATQRKTMGKPPVDDDIPAEEQVRILRKLFDRYYGEVAEEGTFLFPHVADTLGALQAKGLPLGLVTNKPTPFVAPLLEALDIAKYFSVVIGGDDVQNKKPHPDPLLLVAERMGIAPQQMLFVGDSRNDIQAAKAAGCPSVGLTYGYNYGEAIDLSQPDVIYQSINDLLPALGLPHSENQESKND fold5_WT_idx003058 test +h2o2 N[C@@H](CO)C(=O)O MPNITWCDLPEDVSLWPGLPLSLSGDEVMPLDYHAGRSGWLLYGRGLDKQRLTQYQSKLGAAMVIVAAWCVEDYQVIRLAGSLTARATRLAHEAQLDVAPLGKIPHLRTPGLLVMDMDSTAIQIECIDEIAKLAGTGEMVAEVTERAMRGELDFTASLRSRVATLKGADANILQQVRENLPLMPGLTQLVLKLETLGWKVAIASGGFTFFAEYLRDKLRLTAVVANELEIMDGKFTGNVIGDIVDAQYKAKTLTRLAQEYEIPLAQTVAIGDGANDLPMIKAAGLGIAYHAKPKVNEKAEVTIRHADLMGVFCILSGSLNQK fold5_WT_idx003087 test +h2o2 CCCCCCCCCCCCCCCCOCC(O)COP(=O)([O-])OCC[N+](C)(C)C MKGKLLKGVLSLGVGLGALYSGTSAQAEASTNQNDTLKVMTHNVYMLSTNLYPNWGQTERADLIGAADYIKNQDVVILNEVFDNSASDRLLGNLKKEYPNQTAVLGRSSGSEWDKTLGNYSSSTPEDGGVAIVSKWPIAEKIQYVFAKGCGPDNLSNKGFVYTKIKKNDRFVHVIGTHLQAEDSMCGKTSPASVRTNQLKEIQDFIKNKNIPNNEYVLIGGDMNVNKINAENNNDSEYASMFKTLNASVPSYTGHTATWDATTNSIAKYNFPDSPAEYLDYIIASKDHANPSYIENKVLQPKSPQWTVTSWFQKYTYNDYSDDYPVEATISMK fold5_WT_idx003131 test +h2o2 CCCCCCCCCCCCCCCCOCC(O)COP(=O)([O-])OCC[N+](C)(C)C MKGKLLKGVLSFGIGLGVLYGGSSVQADTSTDQNNTLKVMTHNVYMLSTNLYPNWGQSQRADLIGAADYIKNQDVVILNEVFDNSASDRLLGNLKKEYPNQTAVLGRSNGNEWDKTLGSYSSSTPEDGGVAIVSKWPIVEKIQYVFAKGCGPDNLSNKGFVYTKIKKNDRFVHVIGTHLQAEDSMCGKTSPASVRTNQLKEIQDFIKNKNIPNDEYVLFGGDMNVNKINAENNSDSEYASMFKTLHASIPSYTGHTATWDATTNSIAKYNFPDSPAEYLDYIIASKDHANPSFIENKVLQPKSPQWTVTSWLKKYTYDDYSDHYPVAATISMK fold5_WT_idx003132 test +h2o2 CCCCCCCCCCCCCCCCOCC(O)COP(=O)([O-])OCC[N+](C)(C)C MKGKLLKGVLSLGVGLGALYSGTSAQAEASTNQNDTLKVMTHNVYMLSTNLYPNWGQTERADLFGAADYIKNQDVVILNEVFDNSASDRLLGNLKKEYPNQTAVLGRSSGSEWDKTLGNYSSSTPEDGGVAIVSKWPIAEKIQYVFAKGCGPDNLSNKGFVYTKIKKNDRFVHVIGTHLQAEDSMCGKTSPASVRTNQLKEIQDFIKNKNIPNNEYVLIGGDMNVNKINAENNNDSEYASMFKTLNASVPSYTGHTATWDATTNSIAKYNFPDSLAEYLDYIIASKDHANPSYIENKVLQPKSPQWTVTSWFKNIRIMITLIIIQVEATISMK fold5_WT_idx003133 test +l-tryptophan N[C@@H](CCSC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O)C(=O)O MNTGEMKINWVSRYMPLLNKIAEEYSREKPLSGFTVGMSIHLEAKTAYLAITLSKLGAKVVITGSNPLSTQDDVAEALRSKGITVYARRTHDESIYRENLMKVLDERPDFIIDDGGDLTVISHTEREEVLENLKGVSEETTTGVRRLKALEETGKLRVPVIAVNDSKMKYLFDNRYGTGQSTWDAIMRNTNLLVAGKNVVVAGYGWCGRGIALRAAGLGARVIVTEVDPVKAVEAIMDGFTVMPMKEAVKIADFVITASGNTDVLSKEDILSLKDGAVLANAGHFNVEIPVRVLEEIAVEKFEARPNVTGYTLENGKTVFLLAEGRLVNLAAGDGHPVEIMDLSFALQIFAVLYLLENHRKMSPKVYMLPDEIDERVARMKLDSLGVKIDELTEKQRRYLRSWQ fold5_WT_idx003347 test +fad Cc1onc(-c2ccccc2)c1C(O)=N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O MKVKYALLSAGALQLLVVGCGSSHHETHYGYATLSYADYWAGELGQSRDVLLAGNAEADRAGDLDAGMFDAVSRATHGHGAFRQQFQYAVEVLGEKVLSKQETEDSRGRKKWEYETDPSVTKMVRASASFQDLGEDGEIKFEAVEGAVALADRASSFMVDSEEYKITNVKVHGMKFVPVAVPHELKGIAKEKFHFVEDSRVTENTNGLKTMLTEDSFSARKVSSMESPHDLVVDTVGTGYHSRFGSDAEASVMLKRADGSELSHREFIDYVMNFNTVRYDYYGDDASYTNLMASYGTKHSADSWWKTGRVPRISCGINYGFDRFKGSGPGYYRLTLIANGYRDVVADVRFLPKYEGNIDIGLKGKVLTIGGADAETLMDAAVDVFADGQPKLVSDQAVSLGQNVLSADFTPGTEYTVEVRFKEFGSVRAKVVAQ fold5_WT_idx003491 test +nadph N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(O)n1 MILSDKDIIDYVTSKRIIIKPFNKDFVGPCSYDVTLGDEFIIYDDEVYDLSKELNYKRIKIKNSILVCPLNYNLTEEKINYFKEKYNVDYVVEGGVLGTTNEYIELPNDISAQYQGRSSLGRVFLTSHQTAGWIDAGFKGKITLEIVAFDKPVILYKNQRIGQLIFSKLLSPADVGYSERKTSKYAYQKSVMPSLIHLDNHKKD fold5_WT_idx003840 test +2-methylpropanal [Mg+2] MALAIRSSLRAAAMGRKAFRQAVPVRVAPAQRVRSVTTASAEITAYSVEEKGPKDSLEYRMFFKQGAKEVSCWHEIPLYAGDGHLHYICEIPKETSAKMEVATDEPRTPIKQDVKKGKLRFYPYNINWNYGMLPQTWEDPGHTDATLGAAGDNDPVDVVEIGAAAAKRGGVYKVKPVGVLAMIDDGELDWKVIAISADDPKAALCNDVEDVEKHFPGEIQKVLEWFRDYKIPDGKPANKFGYDNKCMNKEFTLNVIKETHEAYVKLKSGARANSEELSLI fold5_WT_idx003853 test +hexanal C[C@@H](C(=O)O)C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MRRCEVNSKPISEYFGIPCENREMAKCLLTSSLSVRTKLLQTGVSLYNTSHGFHEEEVKKILEQFPGGSIDLLKKQNGIGILTLNNPNKMNAFSGVMMLQLLERVIELENWTEGKGLIIHGAKNTFCSGSDLNAVKALSTPESGVALSMFMQNTLTRFMRLPLISVALVQGWAMGGGAELTTACDFRLMTEESVIRFVHKEMGIVPSWGGTSRLVEIIGSRQALKVLSGTLKLDSKEALNIGLTDEVLQPSDETTALEQAQEWLEKFVSGPPQVIRGLKKSVCSARELYIEEALQNERDVLETLWGGPANLEAIAKKGKHTK fold5_WT_idx004023 test +feruloyl-coa N=c1nc(O)c2c([nH]1)NCC([C@H](O)[C@H](O)CO)=N2 MIFKSLKIFPFYQIYGFRFLKGMIFKKKIHLSKLNKNHDLIHIHSLTLKSIVGKNSWAQRLLQPVVLTLSMGINASLSGNMDDLSYSIDYATVYKEVFKLVENSKFENLLDLSDKISKVVLGDKCKGNWVKVIAETPKGHLLAETGLQIIRRKDGIREIDDQFFIKNLSLYTIIGINPEERVNKQNIIIDLILFKSSINLECKDDFIINTYNIEKLLKEIVKHVEESTFKTIEALALSIARISCISHNIEKIIVKVKKSCALAFAESAGVEIVRSRSCFSSNNYIKSENSIDNEAVYISLGSNLGNRIKFILDAIEKMSIKGIKVLKTSMLYESKPMYFKDQPAFYNAVCKVQTSLHPEQLLFELQLIEKELGRVKVIDKGPRCIDLDIVFYGRKIINSESLIIPHPRVLERSFVLKPLLDISGDLVHPVTGLSIASYFEKIVDHDIKPVLPFLYKNKSIDFSFRSYKAPTYIMAILNLTPDSFFDGGIHSYDSVLIDVEKFINAGATIIDIGGQSTRPGSYIIPLEEEIFRVIPAIKYLQKTYPDILISIDTFRSEVAEQAVKAGASLVNDISGGRYDPKMFNTVARLKVPICIMHMRGNFLNMDNLTDYGTDIIEQITIELEKLLNSAEKSGIPRWNIILDPGLGFSKTLHQNIELLRRFNELKSKNCFNGLPWLLGPSRKRFTGFITGDNMPKDRIWGTVAAVVASISGGCDIIRVHDVYEMYKISKMSDAIWKEIY fold5_WT_idx004042 test +nad+ O=C=O MPFHAEPLKPSDEIDMDLGHSVAAQKFKEIREVLEGNRYWARKVTSEEPEFMAEQVKGQAPNFLWIGCADSRVPEVTIMARKPGDVFVQRNVANQFKPEDDSSQALLNYAIMNVGVTHVMVVGHTGCGGCIAAFDQPLPTEENPGGTPLVRYLEPIIRLKHSLPEGSDVNDLIKENVKMAVKNVVNSPTIQGAWEQARKGEFREVFVHGWLYDLSTGNIVDLNVTQGPHPFVDDRVPRA fold5_WT_idx004104 test +l-arogenate Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)c(=O)nc1O MKVLVTGGAGFIGSNFVNYMVHKYPNYTFVNVDALTYAGNLENLKPVENAPNYTFVKADITDREKMEKLVADGVDVIVNFAAESHVDRSITEPDTFVKTNIMGTQILLDIARKCNINKYVQISTDEVYGTLGETGYFTEETPLAPNSPYSASKASADLLVRAYHETYGLPVNITRCSNNYGPYHFPEKLIPLMIINALHDKELPVYGDGLNIRDWLYVEDHCAAIDLVIHKGKDGEVYNVGGNNERTNIEIVKRILKELGKSENLIRFVKDRPGHDRRYAIDATKLKTELGWQPKYDFETGIVKTIQWYLDNRDWWERIISGDYQTYYEQQYKQRLEEVQR fold5_WT_idx004169 test +myristoyl-coa N[C@@H](CCSC[C@H]1OC(O)[C@H](O)[C@@H]1O)C(=O)O MPLLDSFTVDHTRMEAPAVRVAKTMNTPHGDAITVFDLRFCVPNKEVMPERGIHTLEHLFAGFMRNHLNGNGVEIIDISPMGCRTGFYMSLIGTPDEQRVADAWKAAMEDVLKVQDQNQIPELNVYQCGTYQMHSLQEAQDIARSILERDVRINSNEELALPKEKLQELHI fold5_WT_idx004264 test +l-glutamate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MTLPNPGSVLASLTELTQVNRTHALLRRVKDLSVNEFVCLLDFITAEFQQFLRAIELINNEALENMLEKVLEAITLKIGQILQAEHTAIFLVDYDKCQLWSKVPQDNGQKFLEIRTPITVGIPGHVASTGQYLNISETATHPLFSPELERQMGYKINNILCMPVVSSKDQIVAVVQLANKTGNIPFNRNDEESFRDFAASIGIILETCQSFYVAARNQRGVTALLRATQTLGQSLDLEATLQIVMEQARILMQADRSTLFLYRKEMGELWTKVAAAADTTQLIEIRIPANRGIVGYVASTGDALNISDAYKDPRFDPTTDRKTGYLTRNILCLPVFNSANELIGVTQLINKQQGSFTASDEEFMRAFNIQAGVALENARLFENVLLEKQYQKDILQSLSDAVISTDMAGRIVTINDAALELLGCPLGDANHKSNKLLWEQNLIGRVVWEIVPIENLQMRLEDSLKSGAKHYVPEQSLIVGIYQLQMSESRVLHETQDYSILTVRDRINPDIFLPWNLPQTPQSQFITPEEVQILERSINLTVNPLTNPEGGVRGGLVVLEDISQEKRLKTTMYRYLTPHVAEQVMALGEDALMVGERKEVTVLFSDIRGYTTLTENLGAAEVVSLLNQYFETMVEAVFNYEGTLDKFIGDALMAVFGAPLPLTENHAWQAVQSALDMRQRLKEFNQRRIIQAQPQIKIGIGISSGEVVSGNIGSHKRMDYTVIGDGVNLSSRLETVTKEYGCDIILSEFTYQLCSDRIWVRQLDKIRVKGKHQAVNIYELISDRSTPLDDNTQEFLFHYHNGRTAYLVRDFTQAIACFNSAKHIRPTDQAVNIHLERAYNYQQTPPPPQWDGVWTIFTK fold5_WT_idx004280 test +l-phenylalanine C[C@@](CO)(OP(=O)(O)O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=N)nc2O)[C@H](O)[C@@H]1O MNQLPRVGLGTDVHPIEPGRPCWLVGLLFPSADGCAGHSDGDVAVHALCDAVLSAAGLGDIGEVFGVDDPRWQGVSGADMLRHVVVLITQHGYRVGNAVVQVIGNRPKIGWRRLEAQAVLSRLLNAPVSVSATTTDGLGLTGRGEGLAAIATALVVSLR fold5_WT_idx004281 test +l-valine CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O MYKIGIILGTRPEIIKMSPVIRELTTKKFFLIHTNQHYSENMDKIFFEELNLKKPDYNLNIGSGSHGDQTGRMLMEIEKVLLKEKPDFVLVQGDTNTVLAGALAASKLGIKIGHIEAGLRSFDRKMPEETNRVLTDHISEFLFAPTKTAANNILKEGISDEKIHIVGNTIVDATIQNLKIAEKNEKVCKFISKITKNEKYFLLTLHRAENTDNFEILSKLVTSINNISKKYEKNIIFPIHPRTHKKLNEFGLINKLENNHLIKIIEPVGYLEFLGLEKNAELIITDSGGLQEEACILNVPCVTLRENTERPETLDVNSNILAGSDPENILNCVEKMLKSNRHWNNPFGDGNSGKIIVNIVFGEKKP fold5_WT_idx004330 test +d-alanine O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MSGMRVYLGADHAGYELKQRIIEHLKQTGHEPIDCGALRYDADDDYPAFCIAAATRTVADPGSLGIVLGGSGNGEQIAANKVPGARCALAWSVQTAALAREHNNAQLIGIGGRMHTVAEALAIVDAFVTTPWSKAQRHQRRIDILAEYERTHEAPPVPGAPA fold5_WT_idx004412 test +l-pipecolate C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O MQPTHTLTRLTVIGKLIIASSFFLSLAVQAQQCGQTAPLINERLSYMKDVAGYKAENHLPIEDRIQEEKVINSAMAQAESLGLNGESIKPLMVAQINAAKAIQYRYRADWLSQPEPGWQPKPLDDVRANIGELSTKILEQIAEELKTCKPAEMGDKAHFINTIRQHNLTSADVEAIFSTFNQVKLK fold5_WT_idx004482 test +nadh N[C@@H](CS)C(=O)O MQSWSAPAIPVVPGRGPALRLFDSADRQVRPVTPGPTATMYVCGITPYDATHLGHAATYLTFDLVHRLWLDAGHTVQYVQNVTDVDDPLFERAERDGIDWRTLGDRETQLFREDMAALRVLPPHDYVAATDAIAEVVEMVEKLLASGAAYIVEDAEYPDVYFRADATAQFGYESGYDRDTMLTLFAERGGDPDRPGKSDQLDALLWRAERPGEPSWPSPFGRGRPGWHVECSAIALTRIGTGLDIQGGGSDLIFPHHEYSAAHAESVTGERRFARHYVHTGMIGWDGHKMSKSRGNLVLVSQLRAQGVDPSAIRLGLFSGHYREDRFWSNEVLDEANARLARWRSATALPEAPDATDVIARVRQYLADDLDTPKALAALDGWCTDALSYGGHDTESPRLVATTVDALLGVDL fold5_WT_idx004616 test +2-heptyl-4-hydroxyquinoline-n-oxide CCO MRAIVLERFGIENIKIEDIDDESPGIPVKITMAGLNPVDYSTVNGNIMYGVKPMPHVPGSEAIGIAMADGNYIKRGDRVIIYNRIFDGTCEQCIKGNEHLCLNGGILGVASNGVYREMIKLPEMNLFKIPDSIDDHVAASMGVGALTAYRALKTMNIEAGKTILVYGAGNTGIFTAQLARIFGLETYVVSRKKDLERYNINVLDSVPEDFKADYIINPLGGSIFEESLRHIKTGGKIVTFGILTGREAKIDIGSLYANEIKIYGSTGGTRKDLLELIKIISMNRIYLPVEKTFSLWDLKEAMNYFKNRSTGRILLKA fold5_WT_idx004798 test +dump N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MIKMSVLHRFYLFFLFTKFFHCYKISYVLKNAKLAPNHAIKNINSLNLLSENKKENYYYCGENKVALVTGAGRGIGREIAKMLAKSVSHVICISRTQKSCDSVVDEIKSFGYESSGYAGDVSKKEEISEVINKILTEHKNVDILVNNAGITRDNLFLRMKNDEWEDVLRTNLNSLFYITQPISKRMINNRYGRIINISSIVGLTGNVGQANYSSSKAGVIGFTKSLAKELASRNITVNAIAPGFISSDMTDKISEQIKKNIISNIPAGRMGTPEEVANLACFLSSDKSGYINGRVFVIDGGLSP fold5_WT_idx004837 test +atp O=C(O)C(=O)Cc1ccccc1 MTKIAMYNVSPIEVPYIEDWAKKNDVEIKTTDQALTSATVDLAEGCSSVSLKPLGPVDEEVVYQKLSEYGVKCIGLRIVGFNTINFDWTKKYNLLVTNVPVYSPRAIAEMTVTQAMYLLRKIGEFRYRMDHDHDFTWPSNLISNEIYNLTVGLIGVGHIGSAVAEIFSAMGAKVIAYDVAYNPEFEPFLTYTDFDTVLKEADIVSLHTPLFPSTENMIGEKQLKEMKKSAYLINCARGELVDTGALIKALQDGEIAGAGLDTLAGESSYFGHTGLTDSEIPEDYKTLAKMPNVVITPHSAFYTETSIRNMVQICLTDQLTIAKGGRPRSIVNL fold5_WT_idx005588 test +atp O=C(O)CC(=O)C(=O)O MARIPYKVAVIGTGRVGATFAYTMAVVPGIARMTLVDVVPGLAKGVMEDIKHAAAVFRRSITVEAFEDVSKVENADAIVITAGKPRKADMSRRDLANVNAQIIRDIGDKLRDRNPGALYVVVTNPVDVMTMVLDDVIGSKGTVIGTGTSLDTFRFRAAVSELLNVPIVAVDGYVVGEHGEEAFVAWSTVTIKGIHIDQYIKERNINISREQIEKYVKDVAASIIASQGATIWGPAATFQEIVVSHLANESKIIPISLPQNIEGVGRVAVSVPTIISGRLKPLVQLLNEEEQERLKRAAKAIRNVYESILT fold5_WT_idx005650 test +(r)-pantothenate O=C(O)[C@H](O)[C@@H](O)CO MSRNIGVIGLGAMGFGVAQSLLRAGFNVHACDLRPEVLQRFADAGGVPCASPAELGSRCDVVLTLVVNAQQTEAVLFGANGAAAAMQPGKLVIASATVPPGFAEALGRRLAEQGLLMLDAPVSGGAARAASGEMTMMTSGPAEAYSLAEDVLAAIAGKVYRLGAAHGAGSKVKIINQLLAGVHIAAAAEAMALGLREGVDPDALYDVITHSAGNSWMFENRVPHILKGDYTPLSAVDIFVKDLGMVLDTARHSKFPLPLSAAAHQMFMMASTAGHGGEDDSAVIKIFPGIELPGKAE fold5_WT_idx005773 test +mg2+ OCC1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O MKVLLIEKPGVASVVEKEIPVPGEDQTLVKVLACGICGTDYKIFSGGTNANYPVVPGHEIVGVVERSGVFEKGQMVVIDPNRSCGKCDYCRKGMSQFCENLQATGVTEPGGFAEYVLVENSQVYPVRNVPAERAVFAEPLSCVLEGVKMVKHGFYDRILVVGAGSIGVIFGLIFKKIFPGAEIVLAEKDEKRAEYVVQTFGLKVDEPKGEYDLTVECSGTVEGFKTCFEHTGKGGMLLQFSVISKDKMVEISPFEIYRKEMKILGSYLNPFTMKEAVKIIESGEFPFEKLVTDRLDLEGVKEYLSSHKKALMKGIFS fold5_WT_idx005905 test +atp Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MEKFVLSLDEGTTSARAIIFDRESNIHGIGQYEFPQHYPRPGWVEHNPEEIWDAQLRAIKDAIQSARIEPNQIAAIGVTNQRETTLVWDKDGKPLYNAIVWQCRRTAEMVEEIKREYGTMIKEKTGLVPDAYFSASKLKWLLDNVPGLREKAEKGEVMFGTVDTFLIYRLTGEHVTDYSNASRTMLFNIKKLDWDDELLELFDIPESVLPEVRESSEVYGYTKKELLGAEIPVSGDAGDQQAALFGQAAFEAGMVKATYGTGSFILVNTDEMVLYSDNLLTTIAWGLNGRVSYALEGSIFVTGAAVQWLRDGIKIIKHASETEELATKLESNEGVYFVPAFVGLGAPYWDQFARGIIIGITRGTGREHLARATLEAIAYLTRDVVDEMEKLVQIKELRVDGGATANDFLMQFQADILNRKVIRPVVKETTALGAAYLAGLAVDYWADTREIAELWKAERIFEPKMDEKTRERLYKGWKEAVKRAMGWAKVVDSAKSN fold5_MD_idx006083 test +atp O=C(O)CO MEITNVMEYEEIARQKLPKMVYDYYASGAEDQWTLKENRNAFSRILFRPRILIDVSKIDMTTSVLGFKISMPIMIAPTAMQKMAHPEGEYATARAASAAGTIMTLSSWATSSVEEVASTGPGIRFFQLYVYRDRNVVAQLVRRAERAGFKAIALTVDTPRLGRREADIKNRFTLPPFLTLKNFEGLDLGKMDKSDDSGLSSYVAGQIDRTLSWKDIKWLQTITSLPILVKGVLTAEDTRLAIQNGAAGIIVSNHGARQLDYVPATIMALEEVVKAAQGRVPVFLDGGVRRGTDVFKALALGASGIFIGRPVVFSLAAEGEAGIRKVLQMLRDEFELTMALSGCRSLREITRDHIVTDWDLPRPVASARL fold5_WT_idx006092 test +3-deoxy-d-manno-octulosonate C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MDKLFSMIEVEVNSQCNRTCWYCPNSVSKRKETGEMDPALYKTLMEQLSSLDFAGRISFHFYGEPLLCKNLDLFVGMTTEYIPRARPIIYTNGDFLTEKRLQTLTELGIQKFIVTQHAGAKHKFRGVYDQLAGADKEKVVYLDHSDLVLSNRGGILDNIPQASKANMSCMVPSNLAVVTVLGNVLPCFEDFNQKMVMGNIGEQHISDIWHNDKFTSFRKMLKEGHRGKSDLCKNCNNVSVQTEEQYDYVL fold5_WT_idx006350 test +phosphate Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(O)O)O2)c(=O)nc1O MAARRGALIVLEGVDRAGKSTQSRKLVEALCAAGHRAELLRFPERSTEIGKLLSSYLQKKSDVEDHSVHLLFSANRWEQVPLIKEKLSQGVTLVVDRYAFSGVAYTGAKENFSLDWCKQPDVGLPKPDLVLFLQLQLADAAKRGAFGHERYENGAFQERALRCFHQLMKDTTLNWKMVDASKSIEAVHEDIRVLSEDAIRTATEKPLGELWK fold5_MD_idx006396 test +p-nitrophenyl propionate CC(=O)N1c2ccc(O)cc2Oc2cc(O)ccc21 MGVPFFSSLRCMVDLGPCWAGGLTAEMKLLLALAGLLAILATPQPSEGAAPAVLGEVDTSLVLSSMEEAKQLVDKAYKERRESIKQRLRSGSASPMELLSYFKQPVAATRTAVRAADYLHVALDLLERKLRSLWRRPFNVTDVLTPAQLNVLSKSSGCAYQDVGVTCPEQDKYRTITGMCNNRRSPTLGASNRAFVRWLPAEYEDGFSLPYGWTPGVKRNGFPVALARAVSNEIVRFPTDQLTPDQERSLMFMQWGQLLDHDLDFTPEPAARASFVTGVNCETSCVQQPPCFPLKIPPNDPRIKNQADCIPFFRSCPACPGSNITIRNQINALTSFVDASMVYGSEEPLARNLRNMSNQLGLLAVNQRFQDNGRALLPFDNLHDDPCLLTNRSARIPCFLAGDTRSSEMPELTSMHTLLLREHNRLATELKSLNPRWDGERLYQEARKIVGAMVQIITYRDYLPLVLGPTAMRKYLPTYRSYNDSVDPRIANVFTNAFRYGHTLIQPFMFRLDNRYQPMEPNPRVPLSRVFFASWRVVLEGGIDPILRGLMATPAKLNRQNQIAVDEIRERLFEQVMRIGLDLPALNMQRSRDHGLPGYNAWRRFCGLPQPETVGQLGTVLRNLKLARKLMEQYGTPNNIDIWMGGVSEPLKRKGRVGPLLACIIGTQFRKLRDGDRFWWENEGVFSMQQRQALAQISLPRIICDNTGITTVSKNNIFMSNSYPRDFVNCSTLPALNLASWREAS fold5_WT_idx006495 test +p-nitrophenyl butyrate N[C@@H](Cc1ccc(O)cc1)C(=O)O MTAPADTVHPAGQPDYVAQVATVPFRLGRPEELPGTLDELRAAVSARAGEAVRGLNRPGARTDLAALLAATERTRAALAPVGAGPVGDDPSESEANRDNDLAFGIVRTRGPVAELLVDAALAALAGILEVAVDRGSDLEDAAWQRFIGGFDALLGWLADPHSAPRPATVPGAGPAGPPVHQDALRRWVRGHHVFMVLAQGCALATACLRDSAARGDLPGAEASAAAAEALMRGCQGALLYAGDANREQYNEQIRPTLMPPVAPPKMSGLHWRDHEVLIKELAGSRDAWEWLSAQGSERPATFRAALAETYDSHIGVCGHFVGDQSPSLLAAQGSTRSAVGVIGQFRKIRLSALPEQPATQQGEPS fold5_WT_idx006497 test +malonyl-coa Oc1ccc(O)cc1 MADVVTEFGALTDYRKGGVEIIDDDPRNYVFSNVFEVAANAAPYERVAVGKNFEYVIESARAEGTSGWFSCAHDEFVLAMDGQIEVHLLKLDNSDAYVDPDSEGAVAIGEALPEGRKMGRIVLRRGHMALLPVGAAYRFYAEQPAAMLFQSIEGAVTVQKWGEICQTEAA fold5_WT_idx006626 test +2,5-dihydroxybenzoyl-coa CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1 MFFRVFLHFIRSHSATAVDFLPVMVHRLPVFKRYMGNTPQKKAVFGQCRGLPCVAPLLTTVEEAPRGISARVWGHFPKWLNGSLLRIGPGKFEFGKDKYNHWFDGMALLHQFRMAKGTVTYRSKFLQSDTYKANSAKNRIVISEFGTLALPDPCKNVFERFMSRFELPGKAAAMTDNTNVNYVRYKGDYYLCTETNFMNKVDIETLEKTEKVDWSKFIAVNGATAHPHYDLDGTAYNMGNSFGPYGFSYKVIRVPPEKVDLGETIHGVQVICSIASTEKGKPSYYHSFGMTRNYIIFIEQPLKMNLWKIATSKIRGKAFSDGISWEPQCNTRFHVVEKRTGQLLPGRYYSKPFVTFHQINAFEDQGCVIIDLCCQDNGRTLEVYQLQNLRKAGEGLDQVHNSAAKSFPRRFVLPLNVSLNAPEGDNLSPLSYTSASAVKQADGTIWCSHENLHQEDLEKEGGIEFPQIYYDRFSGKKYHFFYGCGFRHLVGDSLIKVDVVNKTLKVWREDGFYPSEPVFVPAPGTNEEDGGVILSVVITPNQNESNFILVLDAKNFEELGRAEVPVQMPYGFHGTFIPI fold5_WT_idx006628 test +co2+ O=C(O)c1ccc(O)cc1 MAVQAPSKTYGFQKAPIQLTFVVVGAGLGGVAASICLRLAGHRVILLEAATELGEVGAGIQIPPPSTKILKAIGVLDAVDKVSIHPHDILVKKYKGELLSTQNLVPYVSEKYDGMYLHIHRADYHKVLVDRAEELGVEIHTNSRVVDIDFEKATVTTATGKQYSGDVIVGYDGVRSQTRALLTGDSSGAYDTGDLAYRALIKVEDMKKVPGLEKFYANPNINFWWGPTMHIVMYFLHEGEICNVVALCPDTLPKGVLKQDASQEELLDLVKGWDQDLTTVFKLITSVSKWRLQDSRELKTWVNSKTGNFIILGDASHSTLPYLASGASQAVEDGAVLAGLFSKIESRDQIPQLLQMTENLRKWRSSQVVRGSHQCQDIYHLPDGELQEIRDSYLYDKQPELGCPNRFADPVFQDFLWGYNAFDEVERAWKEFKAGGNPTYTYPNLYKPKSSGEKDVSGGGAAATLAAGNTPAAPLSASG fold5_WT_idx006793 test +isomaltose CC(O)C(O)C1CNc2[nH]c(=N)nc(O)c2N1 MEEKEILWNEAKAFIAACYQELGKEEEVKDRLADIKSEIDLTGSYVHTKEELEHGAKMAWRNSNRCIGRLFWNSLNVIDRRDVRTKEEVRDALFHHIETATNNGKIRPTITIFPPEEKGEKQVEIWNHQLIRYAGYESDGERIGDPASCSLTAACEELGWRGERTDFDLLPLIFRMKGDEQPVWYELPRSLVIEVPITHPDIEAFSDLELKWYGVPIISDMKLEVGGIHYNAAPFNGWYMGTEIGARNLADEKRYDKLKKVASVIGIAADYNTDLWKDQALVELNKAVLHSYKKQGVSIVDHHTAASQFKRFEEQEEEAGRKLTGDWTWLIPPISPAATHIFHRSYDNSIVKPNYFYQDKPYE fold5_WT_idx006890 test +eriodictyol 7-o-beta-d-glucoside CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2 MTTETIQSNANLAPLPPHVPEHLVFDFDMYNPSNLSAGVQEAWAVLQESNVPDLVWTRCNGGHWIATRGQLIREAYEDYRHFSSECPFIPREAGEAYDFIPTSMDPPEQRQFRALANQVVGMPVVDKLENRIQELACSLIESLRPQGQCNFTEDYAEPFPIRIFMLLAGLPEEDIPHLKYLTDQMTRPDGSMTFAEAKEALYDYLIPIIEQRRQKPGTDAISIVANGQVNGRPITSDEAKRMCGLLLVGGLDTVVNFLSFSMEFLAKSPEHRQELIERPERIPAACEELLRRFSLVADGRILTSDYEFHGVQLKKGDQILLPQMLSGLDERENACPMHVDFSRQKVSHTTFGHGSHLCLGQHLARREIIVTLKEWLTRIPDFSIAPGAQIQHKSGIVSGVQALPLVWDPATTKAV fold5_WT_idx006934 test +12(13)-epome CC(=O)C(=O)[O-] MAAVSGLVRRPLREVSGLLKRRFHWTAPAALQVTVRDAINQGMDEELERDEKVFLLGEEVAQYDGAYKVSRGLWKKYGDKRIIDTPISEMGFAGIAVGAAMAGLRPICEFMTFNFSMQAIDQVINSAAKTYYMSGGLQPVPIVFRGPNGASAGVAAQHSQCFAAWYGHCPGLKVVSPWNSEDAKGLIKSAIRDNNPVVVLENELMYGVPFEFPPEAQSKDFLIPIGKAKIERQGTHITVVSHSRPVGHCLEAAAVLSKEGVECEVINMRTIRPMDMETIEASVMKTNHLVTVEGGWPQFGVGAEICARIMEGPAFNFLDAPAVRVTGADVPMPYAKILEDNSIPQVKDIIFAIKKTLNI fold5_WT_idx007078 test +mn2+ C[C@H](O)C=O MSVPVQHPMYIDGQFVTWRGDAWIDVVNPATEAVISRIPDGQAEDARKAIDAAERAQPEWEALPAIERASWLRKISAGIRERASEISALIVEEGGKIQQLAEVEVAFTADYIDYMAEWARRYEGEIIQSDRPGENILLFKRALGVTTGILPWNFPFFLIARKMAPALLTGNTIVIKPSEFTPNNAIAFAKIVDEIGLPRGVFNLVLGRGETVGQELAGNPKVAMVSMTGSVSAGEKIMATAAKNITKVCLELGGKAPAIVMDDADLELAVKAIVDSRVINSGQVCNCAERVYVQKGIYDQFVNRLGEAMQAVQFGNPAERNDIAMGPLINAAALERVEQKVARAVEEGARVAFGGKAVEGKGYYYPPTLLLDVRQEMSIMHEETFGPVLPVVAFDTLEDAISMANDSDYGLTSSIYTQNLNVAMKAIKGLKFGETYINRENFEAMQGFHAGWRKSGIGGADGKHGLHEYLQTQVVYLQS fold5_WT_idx007129 test +ethyl 2-phenylacetate N=C(N)NCCC[C@H](N=C(O)[C@H](Cc1ccccc1)N=C(O)[C@@H]1CCCN1C(=O)[C@H](CO)N=C(O)[C@H](Cc1ccccc1)N=C(O)CN=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)C(=O)O MAQACWGCYPWLVLICACAWGHPKSLNQREDVRNCSTSPPYLPVTAVNTTAQLTALREQMLTQNLSAYIIPDTDAHMSEYIGECDQRRAWITGFIGSAGIAVVTERKAALWTDSRYWTQAERQMDCNWELHKEVSTGHIVTWLLTEIPVGGRVGFDPFLFSIDSWESYDVALQDADRELVSITVNLVDLVWGSERPPLPNAPIYALQEAFAGSTWQEKVSNIRSQMQKHHERPTAVLLSALDETAWLFNLRSSDIPYNPFFYSYTLLTDSSIRLFANKSRFSSETLQYLNSSCNSSMCVQLEDYSQIRDSIQAYTSGDVKIWIGTRYTSYGLYEVIPKEKLVEDDYSPVMITKAVKNSREQALLKASHVRDAVAVIRYLAWLEKNVPTGTVDEFSGAKRVEEFRGEEEFFSGPSFETISASGLNAALAHYSPTKELHRKLSSDEMYLLDSGGQYWDGTTDITRTVHWGTPSAFQKEAYTRVLIGNIDLSRLVFPAATSGRVVEAFARKALWDVGLNYGLGTGHGIGNFLCVHEWPVGFQYGNIPMAEGMFTSIEPGYYQDGEFGIRLEDVALVVEAKTKYPGTYLTFEVVSLVPYDRKLIDVSLLSPEQLQYLNRYYQAIREKVGPELQRRGLLEELSWLQRHTEPLSARAAPTTSLGSLMTVSALAILGWSV fold5_MD_idx007212 test +l-glutamine CSCC[C@H](N=C(O)[C@H](Cc1c[nH]c2ccccc12)N=C(O)CN=C(O)[C@H](Cc1ccc(O)cc1)N=C(O)[C@H](C)N=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](CC(C)C)N=C(O)[C@H](Cc1c[nH]c2ccccc12)N=C(O)[C@@H]1CCCN1C(=O)CN=C(O)[C@@H]1CCC(O)=N1)C(O)=N[C@@H](CC(=O)O)C(O)=N[C@@H](Cc1ccccc1)C(=N)O MDARHQPWFLVFATFLLVSGLPAPEKFVKDIDGGIDQDIFDINQGLGLDLFEGDIKLEANGKNSIIGDHKRWPHTIPYVLEDSLEMNAKGVILNAFERYRLKTCIDFKPWSGEANYISVFKGSGCWSSVGNIHAGKQELSIGTNCDRIATVQHEFLHALGFWHEQSRADRDDYVIIVWDRIQPGYEHNFNIYNDSVSDSLNVPYDYTSVMHYSKTAFQNGTESTIVTRISEFEDVIGQRMDFSDYDLLKLNQLYNCTSSLSFMDSCDFELENICGMIQSSGDSADWQRVSQVLSGPESDHSKMGQCKDSGFFMHFNTSILNEGATAMLESRLLYPKRGFQCLEFYLYNSGSGNDQLNIYTREYTTGQQGGVLTLQRQIKEVPIGSWQLHYVTLQVTKKFRVVFEGLRGPGTSSGGLSIDDINLSETRCPHHIWHIQNFTQILGGQDTSVYSPPFYSSKGYAFQIYMDLRSSTNVGIYFHLISGANDDQLQWPCPWQQATMTLLDQNPDIRQRMFNQRSITTDPTMTSDNGSYFWDRPSKVGVTDVFPNGTQFSRGIGYGTTVFITRERLKSREFIKGDDIYILLTVEDISHLNSTSAVPDPVPTLAVHNACSEVVCQNGGICVVQDGRAECKCPAGEDWWYMGKRCEKRGSTRDTVIIAVSSTVTVFAVMLIITLVSVYCTRRKYRKKARANTAAMTLENQHAF fold5_MD_idx007247 test +ampicillin O[C@@H]1C(c2ccccc2)=CC=C[C@@H]1O MKLTGEVALITGGASGLGRALVDRFVAEGARVAVLDKSAERLRELEVAHGGNAVGVVGDVRSLQDQKRAAERCLAAFGKIDTLIPNAGIWDYSTALADLPEDKIDAAFDDIFHVNVKGYIHAVKACLPALVSSRGSVVFTISNAGFYPNGGGPLYTATKHAVVGLVRQMAFELAPHVRVNGVAPGGMNTDLRGPSSLGLSEQSISSVPLADMLKSVLPIGRMPALEEYTGAYVFFATRGDSLPATGALLNYDGGMGVRGFLTAAGGADLPEKLNINREGQE fold5_WT_idx007387 test +penicillin g N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MPKLIKERVPTPERPVEERIKDFKEVNLGYTFELAKKEAERCLQCPPEYAPCIKGCPVHINIPAFIAKIKEGDIKGALRIIWNDNTLPAITGRVCPQEDQCEGACVVGKVGDPVNIGKLERFVADYAREHGIEEELLREFTEKCDGSKGKVAVVGAGPAGLTCAGELAKMGYKVTIFEALHKPGGVLAYGIPEFRLPKEILDHELKKLKMLGVEIRTDHVVGKTVTLDELLQEYDAVFIGTGAGTPKLLNIPGILLDRIYSANEFLTRINLMKAYEFPEYDTPIAVGKKVIVIGAGNTAMDAARSALRLGAEVTIAYRRGREDMTAREEEIKHAEEEGVKFEFFLQPVEFIGDENGRVKAVKFERTKPLEERDSKGKRKIVGTGEYVTLEADTVIIAIGLEPNKIITEDGRLKTNPDGTIVVDENLMTSIPGVFAGGDAIRGEATVILAMGDGKRAAKAIDEYIRRKRGQNS fold5_WT_idx007493 test +moxalactam N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MEILPIPAESFKVGFIGAGKMAESIARGVVASGVLPPNRICTAVHSNLNRRDVFESFGVNVFSTSEEVVKESDVVIFSVKPQVVKKAVTELKSKLSKNKILVSVAAGIKLNDLQEWSGQDRFIRVMPNTPAAVGEAASVMSLGTGATEEDGAIVAMLFGAVGKILKADEKMFDAVTGLSGSGPAYIFLAIEALADGGVAAGLPRELALSLASQTVSSWSCNDG fold5_WT_idx007726 test +zn2+ N=c1nc(O)c2c([nH]1)NCC(CN(C=O)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2 MKIAVIGQSLFGQEVYKELKNEGHMIVGVFTIPDKDGKVDPLAIEAEKDGVPVFKFPRWRLKGKAITEVVDQYKAVGAELNVLPFCSQFIPMEVIDHPKHGSIIYHPSLLPRHRGASAINWTLIHGDKKGGFTVFWADDGLDTGPILLQRECDVEPNDNVNSIYKRFLFPEGVKGMVEAVRLIATGKAPRIKQPEEGATYECIQKKENSKIDWNQPAEAIHNWIRGNDRVPGAWAEIDGKSVSFYGSTLLENDHFSSNGQPLEIPGASRAALVTKNGLVLFGNDGKMLLVKNLQFEDGKMIPGSQYFKAGVTSTVELSEDENRFAEQMRVVWKSILTNVEKIEDTTDFFKSGAASMDVVRLVEEVKLRAAQLQLQNEDVYMATSFQEFIQMCVRKLRGEDEEEEFNVDYVEKKLNNMTIHIPHQLFINGEFVDAEGGKTYKSINPTDGQAICDVSLAQISDVEKAVAAAKEAFEEGEWGKMNPRDRGKLLYKLADLMEQHQEELATIESIDSGAVYTLALKTHIGMSIQTFRYFAGWCDKIQGCTIPINQARPNRNLTFTKKEPIGVCGIVIPWNYPLMMLAWKTAACLAAGNTVVLKPAQVTPLTALKFAELTALAKFPKGVVNILPGSGSLVGQRLSDHPDVRKLGFTGSTEIGKHIMKSCAVSNVKKVSLELGGKSPLIIFNDCDLDKAVRMGMSSVFFNKGENCIAAGRLFIEESIHDIFLERVVSEIRKMKIGDPLDRSTDHGPQNHKAHLDKLVEYCEKGVKEGAKLVCGGKQVERPGFFFEPTVFTDVQDHMYIAVEESFGPVMIISKFSNGEVDKVLQRANATEFGLASGVFTRDISKALYVSEKLQAGTVFINTYNKTDVAAPFGGFKQSGFGKDLGQEALNEYLKTKCVTVEY fold5_WT_idx007788 test +n-formimino-l-glutamate N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 MPHIDNDVKLDFKDVLLRPKRSTLKSRSEVDLTRSFSFRNSKQTYSGVPIIAANMDTVGTFEMAKVLCKFSLFTAVHKHYSLVQWQEFAGQNPDCLEHLAASSGTGSSDFEQLEQILEAIPQVKYICLDVANGYSEHFVEFVKDVRKRFPQHTIMAGNVVTGEMVEELILSGADIIKVGIGPGSVCTTRKKTGVGYPQLSAVMECADAAHGLKGHIISDGGCSCPGDVAKAFGAGADFVMLGGMLAGHSESGGELIERDGKKYKLFYGMSSEMAMKKYAGGVAEYRASEGKTVEVPFKGDVEHTIRDILGGIRSTCTYVGAAKLKELSRRTTFIRVTQQVNPIFSEAC fold5_WT_idx007901 test +n(omega)-methyl-l-arginine O=N[O-] MGAAGSSALARFVLLAQSRPGWLGVAALGLTAVALGAVAWRRAWPTRRRRLLQQVGTVAQLWIYPVKSCKGVPVSEAECTAMGLRSGNLRDRFWLVINQEGNMVTARQEPRLVLISLTCDGDTLTLSAAYTKDLLLPIKTPTTNAVHKCRVHGLEIEGRDCGEATAQWITSFLKSQPYRLVHFEPHMRPRRPHQIADLFRPKDQIAYSDTSPFLILSEASLADLNSRLEKKVKATNFRPNIVISGCDVYAEDSWDELLIGDVELKRVMACSRCILTTVDPDTGVMSRKEPLETLKSYRQCDPSERKLYGKSPLFGQYFVLENPGTIKVGDPVYLLGQ fold5_WT_idx007903 test +l-arginine CN1C=CC(C2C=CN(C)C=C2)C=C1 MNKRIVTTALALATLLGVALLSGCQDVSTELKAPKYKTGIAETETKMSAFKGQFPQQYASYMKNNEDRIMTDYKGSVPYHKNDNVNPLPKGFKHAQPYLKNLWLGYPFMYEYNETRGHTYAIDDFLNIDRINRFAADGKGNLPATCWNCKTPKMMEWVSQYGDKFWSMDVNEFRAKDKINAHDETIGCANCHDPATMELRLYSEPLKDWLKRSGKDWQKMSRNEKRTLVCAQCHVEYYFTHKDNGPAAKPVFPWDNGFNPEDMYQYYKGHGAKGPDGKPGPFVDWVHAASKVPMIKMQHPEYETFQDGPHGAAGVSCADCHMQYVREDGKKISSHWMTSPMKDPEMRACRQCHADKTGEYLRQRVLYTQQKTFDQLLKAQEMSVKAHEAVRLANAYEGHRAANYEALMAEAREMVRKGQLFWDYVSAENSVGFHNPAKALDTLMTSMECSQKAVDLATEATDFGIAPALAGDIKKLVPPILTLSRKLQQDPEFLKQNPWTRLLPALPKAEQVWE fold5_WT_idx007907 test +1-(5'-phosphoribosyl)-5-formamido-4-imidazolecarboxamide [No] MNSEPVYPRFPFARPSGDEPPAEFHRLLRECPVSRVELWDGSHPWLVVKHKDVCEVLTDPRLSKVRQRDGFPEMSPGGKAAARNRPTFVDMDAPDHMHQRSMVSAFFNDEYVESRLPFIRDTVQHYLDRLIRAGKDGKEVDLVKHFALPIPSHIIYDILGIPIEDFEYLSGCDATRTNGSSTAAAAQAANKEILEYLERLVDKKTTNPSHDVISTLVIQQLKPGHIEKLDVVQIAFLLLVAGNATVVSMIALGVVTLLEHPDQLSRLLEDPSLSNLFVEELCRFHTASALATRRVATVDIELRGQKIRAGEGIIASNQAANRDPEVFPDPDTFDMFRKRGPEEALGFGYGDHRCIAEMLARAELETVFSTLFQTLPSLKLAIPKSEIQWTPPTRDVGIVGLPVTWDRD fold5_WT_idx007912 test +adp O=C1O[C@H]([C@@H](O)CO)C(=O)C1=O MSGDATRTLGKGSQPPGPVPEGLIRIYSMRFCPYSHRTRLVLKAKDIRHEVVNINLRNKPEWYYTKHPFGHIPVLETSQCQLIYESVIACEYLDDAYPGRKLFPYDPYERARQKMLLELFCKVPHLTKECLVALRCGRECTNLKAALRQEFSNLEEILEYQNTTFFGGTCISMIDYLLWPWFERLDVYGILDCVSHTPALRLWISAMKWDPTVCALLMDKSIFQGFLNLYFQNNPNAFDFGLC fold5_WT_idx007973 test +2-hydroxy-datp N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MSGDATRTLGKGSQPPGPVPEGLIRIYSMRFCPYSHRTRLVLKAKDIRHEVVNINLRNKPEWYYTKHPFGHIPVLETSQCQLIYESVIACEYLDDAYPGRKLFPYDPYERARQKMLLELFCKVPHLTKECLVALRCGRECTNLKAALRQEFSNLEEILEYQNTTFFGGTCISMIDYLLWPWFERLDVYGILDCVSHTPALRLWISAMKWDPTVCALLMDKSIFQGFLNLYFQNNPNAFDFGLC fold5_WT_idx007978 test +gtp [O-][Cl+2]([O-])[O-] MSTDSDAETVDLADGVDHQVAMVMDLNKCIGCQTCTVACKSLWTEGGGRDYMYWNNVETKPGKGYPRNWEESGGGWKSSEHKERKPGQIPDKEDYGDAWEFNHEEIMYNGSDRPLRPDSDPEWGPNWDEDQGTGEYPNSYYFYLPRICNHCTHPSCVEACPRKAIYKREEDGIVLIDQERCRGYRYCVEGCPYKKVYYNATQKTSEKCIFCYPRIEGEGPDGKTFAPACAEDCPPQLRLVGFLDDEQGPIHKLVEEYEVALPLHPEYQTQPNVYYIPPFAPPQHSEDGESVDVDRIPRNYLEELFGERVHDALDTIEREREKVNRGGGSELLDMLTDTNPARKFRLEVFDDD fold5_WT_idx007994 test +ctp N=C(O)N=C1N=C(O)NC1(O)C(=O)O MIALSQFNSLSKDEAAGLLAPCVALPAWGETLVSLRPFASRHALLQTAREAMANWGEDELNAALSAHPRIGEKPTGSQAHAALSRQEESSVDSENERLAQALREGNARYEARFGRVFLIRAKGRSGEEILQALTRRLQHTADEEVAEALAQLREITMLRLEGAIGE fold5_MD_idx008009 test +gdp C=Cc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[n-]2)c(C)c5C=C)C(C)=C4CCC(=O)O)C(CCC(=O)[O-])=C3C.[Zn+2] MPSDYAEIRNRVEHYFDRTATRAWARLTTADEKVSKVRQTVREGRDTMRAVMLSRLPDDLTGCRVMDAGCGTGLTTVELARRGADVVAVDISPQLIDIAKDRLPPELRGKVSFHVGDMADPALGQFDYVVAMDSLIYYRAPDIGRVLTELGKRTHSAIVFTVAPKTAFLMAFWWLGKLFPRSNRSPVMIPHALDKLQRHAGDSLIKIDRVARGFYISECLEYRP fold5_WT_idx008032 test +2-oxohexanoate C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MAQFYSAKRRTTTRQIITVSVNDLDSFGQGVARHNGKTLFIPGLLPQENAEVTVTEDKKQYARAKVVRRLSDSPERETPRCPHFGVCGGCQQQHASVDLQQRSKSAALARLMKHDVSEVIADVPWGYRRRARLSLNYLPKTQQLQMGFRKAGSSDIVDVKQCPILAPQLEALLPKVRACLGSLQAMRHLGHVELVQATSGTLMILRHTAPLSSADREKLERFSHSEGLDLYLAPDSEILETVSGEMPWYDSNGLRLTFSPRDFIQVNAGVNQKMVARALEWLDVQPEDRVLDLFCGMGNFTLPLATQAASVVGVEGVPALVEKGQQNARLNGLQNVTFYHENLEEDVTKQPWAKNGFDKVLLDPARAGAAGVMQQIIKLEPIRIVYVSCNPATLARDSEALLKAGYTIARLAMLDMFPHTGHLESMVLFSRVK fold5_WT_idx008055 test +l-tyrosine CC1=CC(=O)c2ccccc2C1=O MAALLGIVSPVTFTGKHPVNSRSRRRTVVKCSNERRILFNRIAPVYDNLNDLLSLGQHRIWKNMAVSWSGAKKGDYVLDLCCGSGDLAFLLSEKVGSTGKVMGLDFSSEQLAVAATRQSLKARSCYKCIEWIEGDAIDLPFDDCEFDAVTMGYGLRNVVDRLRAMKEMYRVLKPGSRVSILDFNKSNQSVTTFMQGWMIDNVVVPVATVYDLAKEYEYLKYSINGYLTGEELETLALEAGFSSACHYEISGGFMGNLVAMR fold5_WT_idx008112 test +phosphoenolpyruvate N=C(N)NCCC[C@H](N)C(=O)O MRHVQEARAVPAEHEARPAPVTMPANGSPYRLGAALLQSLAQEMNALAEQASALLSMPPESLSLDADAFAQIARRNVPRWHFAMLNDTERNTALMTALERGIPAGATVLDIGSGSGLLAMAAARAGAGRVFTCEMNPLLAEIARNVISAHGMSDVITVIGKPSTALDPVRDLGGPVDVLVSEIVDCGLIGEGLLPSVRHAREHLLKPDGIMLPSAARLHGRLVSSDEVLKLNQVTTAGGFDVSLMNTVATRGHFPVRLDTWPHRFLSEAAPLVEFDLARSALEPGERPLALTATADGEVQALAVWFELDMGSGITLSNPPDNPRSHWMQGWVPLDKPVPVKAGETLALRLGWSDFTLRVSI fold5_WT_idx008133 test +1-(2-carboxyphenylamino)-1-deoxy-d-ribulose 5-phosphate O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MASIEKVANCIRCLAADIVQGGKSGHPGTPMGMAPMSAVLWTEVMKYNSQDPDWVDRDRFVMSNGHGCALQYALLHMAGYNLTMDDLKGFRQDGSRTPGHPERFVTPGVEVTTGPLGQGIANAVGLAIAEAHLAATFNRPGYNIVDHYTYVYCGDGCLMEGVCQEALSLAGHLALEKLIVIYDSNYISIDGSTSLSFTEQCHQKYVAMGFHVIEVKNGDTDYEGLRKALAEAKATKGKPKMIVQTTTIGFGSSKQGTEKVHGAPLGEEDIANIKAKFGRDPQKKYDVDDDVRAVFRMHIDKCSAEQKAWEELLAKYTAAFPAEGAAFVAQMRGELPSGWEAKLPTNSSAIATRKASENCLAVLFPAIPALMGGSADLTPSNLTRPASANLVDFSSSSKEGRYIRFGVREHAMCAILNGLDAHDGIIPFGGTFLNFIGYALGAVRLAAISHHRVIYVATHDSIGVGEDGPTHQPVELVAALRAMPNLQVIRPSDQTETSGAWAVALSSIHTPTVLCLSRQNTEPQSGSSIEGVRHGAYSVVDVPDLQLVIVASGSEVSLAVDAAKALSGELRVRVVSMPCQELFDAQPDTYRQAVLPAGVPVVSVEAYVSFGWEKYSHAHVGMSGFGASAPAGVLYKKFGITVEEVVRTGRELAKRFPDGTAPLKNSSFSKM fold5_WT_idx008173 test +ctp CC(=O)C(=O)[O-] MATTAAAAAATLSAAATAKTGRKNHQRHHVLPARGRVGAAAVRCSAVSPVTPPSPAPPATPLRPWGPAEPRKGADILVEALERCGVSDVFAYPGGASMEIHQALTRSPVITNHLFRHEQGEAFAASGYARASGRVGVCVATSGPGATNLVSALADALLDSVPMVAITGQVPRRMIGTDAFQETPIVEVTRSITKHNYLVLDVEDIPRVIQEAFFLASSGRPGPVLVDIPKDIQQQMAVPVWDTSMNLPGYIARLPKPPATELLEQVLRLVGESRRPILYVGGGCSASGDELRRFVELTGIPVTTTLMGLGNFPSDDPLSLRMLGMHGTVYANYAVDKADLLLAFGVRFDDRVTGKIEAFASRAKIVHIDIDPAEIGKNKQPHVSICADVKLALQGLNALLDQSTTKTSSDFSAWHNELDQQKREFPLGYKTFGEEIPPQYAIQVLDELTKGEAIIATGVGQHQMWAAQYYTYKRPRQWLSSAGLGAMGFGLPAAAGASVANPGVTVVDIDGDGSFLMNIQELALIRIENLPVKVMVLNNQHLGMVVQWEDRFYKANRAHTYLGNPECESEIYPDFVTIAKGFNIPAVRVTKKSEVRAAIKKMLDTPGPYLLDIIVPHQEHVLPMIPSGGAFKDMILDGDGRTVY fold5_WT_idx008185 test +phosphoenolpyruvate CC(=O)C(=O)[O-] MVHVKMKGSKMLFEALLKEGVDTIFGIPGGAIINVYDELCNYEDKINFYLFRHEQGATHAADGYARVTGKPGVVIVTSGPGATNTVTGIATAYMDSIPIVVITGQVPTSFIGTDAFQEVDVTGITMPITKHNHLVTSIEELPYAIKEMFYVATTGRPGPVLLDFPKDIQTAEGEFNYPDTVEIPGYKPTVKGHPKQIKKAVELLKESKRPVVIVGGGANLSGAMDLVNQFIDKFKVPAVSTLMGRGVNPSDEKLYYEGIGMHGTYYGNYAVANADLIIALGVRFSDRILGNPRTFAKNARIVHVDIDPAEIGKNVRVDVPIVGDLKSVLEEFLKYEIETDFSDWIEELQEIKKKYPLTYKRDGKLIKPQYVVEKVNEVFPDDTVVVADVGQNQMWVAQFYKFKHQRSFLCSGGLGTMGYALPAGIGAKIGAPDKEVVVFAGDGGFQMNIQELMTIKRYNLPVKIIVMDNKALGMVRQWQQLFFNCRYSATILSDNPDFAKIAEAVGIKAMRIEKPDQVDEAIEKLAKSKEPMLIHAVVDPAENVLPMVPPGGDVGTPLIEAPYDETFVERVLKVIEESRRGDER fold5_WT_idx008186 test +2,4-dimethylbenzaldehyde CCCCCCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MQLVDRVRGAVTGMSRRLVVGAVGAALVSGLVGAVGGTATAGAFSRPGLPVEYLQVPSPSMGRDIKVQFQSGGANSPALYLLDGLRAQDDFSGWDINTPAFEWYDQSGLSVVMPVGGQSSFYSDWYQPACGKAGCQTYKWETFLTSELPGWLQANRHVKPTGSAVVGLSMAASSALTLAIYHPQQFVYAGAMSGLLDPSQAMGPTLIGLAMGDAGGYKASDMWGPKEDPAWQRNDPLLNVGKLIANNTRVWVYCGNGKPSDLGGNNLPAKFLEGFVRTSNIKFQDAYNAGGGHNGVFDFPDSGTHSWEYWGAQLNAMKPDLQRALGATPNTGPAPQGA fold5_WT_idx008283 test +mn2+ O=C(CO)COP(=O)(O)O MDAEAEVVHPVGIEMVHRTRPEDAFPRNWVRLGRDRFAVEAVLPHDHPFFAPVGDDLHDPLLVAEAMRQAAMLAFHAGYGIPLGYHFLLTELDYVCHPEHLGVGGEPTEIGLEVFCSDLKWRAGLPAQGRVGWAVHRGDRLAATGVAATRFSTPKAYRRMRGDVPVEGISLPETAPVPASPAGRARVEDVVLSGTGREGVWELRVDTRHPTLFQRPNDHVPGMLLLEAARQAACLVAGPAGIVPVEARTRFHRYSEFGSPCWIGAVVQPGADEDTVTVRVTGHQDGETVFSTVLSGPRAHG fold5_WT_idx008340 test +2-phospho-d-glycerate CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MSELTLRTIADEDDYESYMASAYSVFLRDPQKDEIEVNRKFTELDRMIGFHDGKKWVATTGAFSRHVVLPGGAVVPVAAVTAVTVSPTHRRRGLLTTMMRHQLADIRSRGESLAMLFASEALIYGRFGYGVATESAELSGQVRELAFRPTVDLGDGTLEEVSAETFLASAPAIYDAVIPGLPGQMSRTPEWWASWTLDSEELQKESGKVRFVLHYESDGTASGFAIYRPKPGWGDAGPNAELHVQEVLGTNPRSYARTWRYLLDMDLVRKIKYHGASVQEELRYLVANHPSLECVVSDAIQVRLVDIPRALAQRRYAADVDVVLEVTDDFLPENSGRYRLRGGLDHASCEITTDDADIALTVRDLGSVYMGGVSLQVLASAGLVTELRAGAVQRAATAFGWPVAPSAPDDF fold5_WT_idx008436 test +l-homocysteine [Fe+2] MTQKLAVVLFNLGGPDGPDAVRPFLFNLFRDPAIIGAPALIRYPLAALISTTREKSAKANYAIMGGGSPLLPETEKQARALEAALALAMPGVEAKCFIAMRYWHPLTDETARQVAAFAPDQVVLLPLYPQFSTTTTGSSLKAWKKTYKGSGVQTTVGCYPTEGGLIEAHARMIRESWEKAGSPTNIRLLFSAHGLPEKVILAGDPYQKQVEATAAAVAAHLPPQIEWTVCYQSRVGPLKWIGPSTDDEIRRAGGEDKGVMITPIAFVSEHVETLVELDHEYAELAEEVGAAPYLRVSALGTAPEFIDGLAKAVRDSVGKAPGTVSSACGWRCGADWSKCPSREGASA fold5_MD_idx008544 test +mg2+ CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MTDTTILQNNTHVIKPKKSVALSGVPAGNTALCTVGKSGNDLHYRGYDILDLAEHCEFEEVAHLLIHGKLPTRDELNAYKSKLKALRGLPANVRTVLEALPAASHPMDVMRTGVSALGCTLPEKEGHTVSGARDIADKLLASLSSILLYWYHYSHNGERIQPETDDDSIGGHFLHLLHGEKPTQSWEKAMHISLVLYAEHEFNASTFTSRVIAGTGSDVYSAIIGAIGALRGPKHGGANEVSLEIQQRYETPDEAEADIRKRVENKEVVIGFGHPVYTIADPRHQVIKRVAKQLSEEGGSLKMYHIADRLETVMWETKKMFPNLDWFSAVSYNMMGVPTEMFTPLFVIARVTGWAAHIIEQRQDNKIIRPSANYTGPEDRPFVSIDDRC fold5_WT_idx008611 test +mg2+ CCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MTDTTILQNNTHVIKPKKSVALSGVPAGNTALCTVGKSGNDLHYRGYDILDLAEHCEFEEVAHLLIHGKLPTRDELNAYKSKLKALRGLPANVRTVLEALPAASHPMDVMRTGVSALGCTLPEKEGHTVSGARDIADKLLASLSSILLYWYHYSHNGERIQPETDDDSIGGHFLHLLHGEKPTQSWEKAMHISLVLYAEHEFNASTFTSRVIAGTGSDVYSAIIGAIGALRGPKHGGANEVSLEIQQRYETPDEAEADIRKRVENKEVVIGFGHPVYTIADPRHQVIKRVAKQLSEEGGSLKMYHIADRLETVMWETKKMFPNLDWFSAVSYNMMGVPTEMFTPLFVIARVTGWAAHIIEQRQDNKIIRPSANYTGPEDRPFVSIDDRC fold5_WT_idx008614 test +n(omega)-(l-arginino)succinate O=C[C@H](O)COP(=O)(O)O MRHPVVMGNWKLNGSKEMVVDLLNGLNAELEGVTGVDVAVAPPALFVDLAERTLTEAGSAIILGAQNTDLNNSGAFTGDMSPAMLKEFGATHIIIGHSERREYHAESDEFVAKKFAFLKENGLTPVLCIGESDAQNEAGETMAVCARQLDAVINTQGVEALEGAIIAYEPIWAIGTGKAATAEDAQRIHAQIRAHIAEKSEAVAKNVVIQYGGSVKPENAAAYFAQPDIDGALVGGASLDAKSFAAIAKAAAEAKA fold5_MD_idx008690 test +n6-(1,2-dicarboxyethyl)-amp O=P(O)(O)OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O MNSKPMLNAYPDSLGRNLGDIVTLLKTEALQNVFSSFYILPSLYHSDLDRGFSVIDYDLNEQLANREDLDRLKNMGIDLKLDFILNHASAQSPQFRDLVEKGEASAYRDFFIDWNHFWEGHGTMTEEGYIQPDESCLKQMFFRKPGLPILMVEFPDGKKVPYWNTFYQEVHGRQYLGQMDVNIQSPKVWEFYRETLEKIASYGAAIVRLDAFAYAPKTPGKKNFLNDPETWELLQKIHALAEPLGLTLLPEIHAAYDEKIYETLAEKGYATYDFFLPGLVIDAIENRRGTYLAAWAKEIVEKKISTVNMLGCHDGIPLLDLKGLLPEEEIQSLIERIVSRGGMVKNLHGQKNLYYQVNATYYSALGASDEKMLLARAIQMFMPGKPQVWYLDLFAGKNDHEAVRRAGESGHKEINRTNLSTDQITEGLKKDVVQKQLALIRMRNTHKAFSEGAEVAISGGERSLEIRWEYNSAFATLYVNFESGTYTIVESK fold5_WT_idx008801 test +s-ribosyl-l-homocysteine CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C MDNQNGRISIALLPFLAHGHISPFFELAKQLAKRNCNVFLCSTPINLSSIKDKDSSASIKLVELHLPSSPDLPPHYHTTNGLPSHLMLPLRNAFETAGPTFSEILKTLNPDLLIYDFNPSWAPEIASSHNIPAVYFLTTAAASSSIGLHAFKNPGEKYPFPDFYDNSNITPEPPSADNMKLLHDFIACFERSCDIILIKSFRELEGKYIDLLSTLSDKTLVPVGPLVQDPMGHNEDPKTEQIINWLDKRAESTVVFVCFGSEYFLSNEELEEVAIGLEISTVNFIWAVRLIEGEKKGILPEGFVQRVGDRGLVVEGWAPQARILGHSSTGGFVSHCGWSSIAESMKFGVPVIAMARHLDQPLNGKLAAEVGVGMEVVRDENGKYKREGIAEVIRKVVVEKSGEVIRRKARELSEKMKEKGEQEIDRALEELVQICKKKKDEQ fold5_WT_idx008843 test +l-alanine O=c1nc([O-])ccn1[C@@H]1O[C@H](COP(=O)([O-])OP(=O)(O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O.[Na+].[Na+] MFKISIILPTYNVEQYIARAIESCINQTFKDIEIIVVDDCGNDNSINIAKEYSKKDKRIKIIHNEKNLGLLRARYEGVKVANSPYIMFLDPDDYLELNACEECIKILDEQDEVDLVFFNAIVESNVISYKKFDFNSGFYSKKEFVKKIIAKKNLYWTMWGKLIRKKLYLEAFASLRLEKDVKINMAEDVLLYYPMLSQAQKIAYMNCNLYHYVPNNNSICNTKNEVLVKNNIQELQLVLNYLRQNYILNKYCSVLYVLIKYLLYIQIYKIKRTKLMVTLLAKINILTLKILFKYKKFLKQC fold5_WT_idx008875 test +d-glyceraldehyde 3-phosphate O=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O MIIQTPSRIHMGLIDLNGSIGRVDGGIGLALEEPNIKIEGKESDDISIEFDKKLIEKYGEDYIKSVRDRVYNTAIKVLDVIGGEGVDLKILSLFPAHSGLGSGTQLSLAVGKLISKIYNKEMNAYNIAKITGRGGTSGIGIGAFEYGGFLIDGGHSFGKGKDKEDFRPSSASKGVKPAPIIFRHDFDWETILIIPKGEHVYGKKEVDIFKKYCPVPLNEVEKICHLVLMKMMPAVVEKNLDDFGEVINKLQYLGFKKVELSLQSDIVKDLINELHKDVYAGLSSFGPTIYAFGDKKLIVEKANDIFDKYGVYGEIIITKANNVGHKIW fold5_WT_idx008993 test +d-glucose CC(C)=CCOP(=O)(O)OP(=O)(O)O MANRVSNDPDAVSQNEVQAAKRPDIAQNTDNVDSTPYRILTQFLTFPDEAQKGWWEDSGSLLSRLLQVARYDVHDQYATLLFLYKHLIPFMGPYPQRRRCVFEPYGAPIEYSINFQENKKEILRIVLDLVSIPYCTKDNPSHLDCVAAFESTLGQISPKVYNRDLYKHFADDLLPTKKDDEELTLHEMITDSNSLPAVALWGFVLEEGGDVTIKGYINPQPNAKAVGASPRERLNESLQKLDSMVDYSDSLKLVREYTMEGSWHTGDQLVSWDYGPPEVSRIKMYGAAPENVSPATIRDVWTLGGRVDKETSRKGLELAIKLWELIHMQMESPPMDRKREFLMHGMLWHYEVWPGAQYPVPKIYLPAAGTNDGRVAETISKFFYSLGWKERAESYPQMLKDIFPDVDLSQSSRLQTWISFSYTEQGGAYSTVYYQAATRSTEFLAE fold5_WT_idx009052 test +chorismate CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O MASAILASLLHPSEVLALVQYKLSPKTQHDYSNDKTRQRLYHHLNMTSRSFSAVIQDLDEELKDAICLFYLVLRGLDTIEDDMTIDLDTKLPYLRTFHEIIYQKGWTFTKNGPNEKDRQLLVEFDAIIEGFLQLKPAYQTIIADITKRMGNGMAHYATAGIHVETNADYDEYCHYVAGLVGLGLSEMFSACGFESPLVAERKDLSNSMGLFLQKTNIARDYLEDLRDNRRFWPKEIWGQYAETMEDLVKPENKEKALQCLSHMIVNAMEHIRDVLEYLSMIKNPSCFKFCAIPQVMAMATLNLLHSNYKVFTHENIKIRKGETVWLMKESDSMDKVAAIFRLYARQINNKSNSLDPHFVDIGVICGEIEQICVGRFPGSTIEMKRMQAGVLGGKTGTVLAAAAAVAGAVVINNALA fold5_WT_idx009182 test +2',4'-dihydroxychalcone NCCCCNCCCN MAELAKSAVLVSSCTDDLLGDAKQVVVGPNQEDLHSAEAVLNRYSTVGFQASNLARAFSICEMMLTPQSPSPSLMPTEGDQASESPVMVQPTLFVGVTANLFGTGCREAIRFLCTECVPLPNGVEPATPLDDMAGISCDGTGALKPSPCDSRALIHVLVVSGGAMEHDIRRACESYKLSRDGAEEEGEQFHHPVERDRSRSKGTDCHFGNVRYNSSGVASRNLFSCVMRCLVKRLAEAQRKEKANREAAPIPEAYYDVCSWAITPSTLWYMAGLWMADIFTEALQETGEVTDEKVASEEGLKRAKSTVLYWAARNGVPIFSPSLTDGDIMEFILTAGDTGVPLLQLDLVADIHRLNRLAMRSRRTGMMILGGGVVKHHVCNANLMRNGADYAVFLNNAQEFDGSDAGARPGEAVSWGKLRLDSTAVKVYSEVTIVFPLIVVHVFVAWVRMMRSKGKENIRS fold5_WT_idx009204 test +l-aspartate C=C(OP(=O)(O)O)C(=O)O MAGFKGVKLALKSEERRETVVEVEGVRIGGGSKAVIAGPCSVESWEQVREAALAVKEAGAHMLRGGAFKPRTSPYSFQGLGLEGLKLLRRAGDEAGLPVVTEVLDPRHVETVSRYADMLQIGARNMQNFPLLREVGRSGKPVLLKRGFGNTVEELLAAAEYILLEGNWQVVLVERGIRTFEPSTRFTLDVAAVAVLKEATHLPVIVDPSHPAGRRSLVPALAKAGLAAGADGLIVEVHPNPEEALSDAKQQLTPGEFARLMGELRWHRLL fold5_WT_idx009224 test +l-glutamate Nc1c(O)nc(O)nc1NC[C@H](O)[C@H](O)[C@H](O)CO MAGISQHGKAFIRPKAKAHLLIVEARFHDDLADALLDGATSALEEAGATYDVVTVPGSLEIPAVITFALDGAAEGGTNYDGFVALGTIIRGDTYHFDIVANESSRALMDMSVQDSVCIGNGILTTENDAQAWTRAKRSEGDKGGFAARAALTMIALKEQLGARS fold5_WT_idx009255 test +l-glutamate N[C@@H](Cc1ccccc1O)C(=O)O MSIGAEIDSLVPAPPGLNGTAAGYPAKTQKELSNGDFDAHDGLSLAQLTPYDVLTAALPLPAPASSTGFWWRETGPVMSKLLAKANYPLYTHYKYLMLYHTHILPLLGPRPPLENSTHPSPSNAPWRSFLTDDFTPLEPSWNVNGNSEAQSTIRLGIEPIGFEAGAAADPFNQAAVTQFMHSYEATEVGATLTLFEHFRNDMFVGPETYAALRAKIPEGEHTTQSFLAFDLDAGRVTTKAYFFPILMSLKTGQSTTKVVSDSILHLALKSEVWGVQTIAAMSVMEAWIGSYGGAAKTEMISVDCVNEADSRIKIYVRMPHTSLRKVKEAYCLGGRLTDENTKEGLKLLDELWRTVFGIDDEDAELPQNSHRTAGTIFNFELRPGKWFPEPKVYLPVRHYCESDMQIASRLQTFFGRLGWHNMEKDYCKHLEDLFPHHPLSSSTGTHTFLSFSYKKQKGVYMTMYYNLRVYST fold5_WT_idx009257 test +atp C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MIPVTATLIRHRLRHLRHRIRFKSTSVSPFHLPLNHPTYLIWSANTSLGKTLVSTGIAASFLLQQPSSSATKLLYLKPIQTGFPSDSDSRFVFSKLDSLSLRRQIPISISNSVLHSSLPAAKSLGLNVEVSESGMCSLNFRDEKTVTGAPELLCKTLYAWEAAISPHLAAERENATVEDSVVLQMIEKCLKEEMECGVKSEKSDLLCLVETAGGVASPGPSGTLQCDLYRPFRLPGILVGDGRLGGISGTIAAYESLKLRGYDIAAVVFEDHGLVNEVPLTSYLRNKVPVLVLPPVPKDPSDDLIEWFVESDGVFKALKETMVLANLERLERLNGMAKLAGEVFWWPFTQHKLVHQETVTVIDSRCGENFSIYKASDNSSLSQQFDACASWWTQGPDPTFQAELAREMGYTAARFGHVMFPENVYEPALKCAELLLDGVGKGWASRVYFSDNGSTAIEIALKMAFRKFCVDHNFCEATEEEKHIVVKVIALRGSYHGDTLGAMEAQAPSPYTGFLQQPWYTGRGLFLDPPTVFLSNGSWNISLPESFSEIAPEYGTFTSRDEIFDKSRDASTLARIYSAYLSKHLQEHSGVRQSAHVGALIIEPVIHGAGGMHMVDPLFQRVLVNECRNRKIPVIFDEVFTGFWRLGVETTTELLGCKPDIACFAKLLTGGMVPLAVTLATDAVFDSFSGDSKLKALLHGHSYSAHAMGCATAAKAIQWFKDPETNHNITSQGKTLRELWDEELVQQISSHSAVQRVVVIGTLFALELKADASNSGYASLYAKSLLIMLREDGIFTRPLGNVIYLMCGPCTSPEICRRLLTKLYKRLGEFNRT fold5_WT_idx009431 test +1-butanol C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O MNALPTSLLQRLLERPAPFALLYRPESNGPGLLDVIRGEALELHGLADLPLDEPGPGLPRHDLLALIPYRQIAERGFEALDDGTPLLALKVLEQELLPLEQALALLPNQALELSEEGFDLDDEAYAEVVGRVIADEIGRGEGANFVIKRRFQARIDGYATASALSFFRQLLLREKGAYWTFIVHTGERTLVGASPERHISVRDGLAVMNPISGTYRYPPAGPNLAEVMEFLDNRKEADELYMVVDEELKMMARICEDGGRVLGPYLKEMAHLAHTEYFIEGQTSRDVREVLRETLFAPTVTGSPLESACRVIRRYEPQGRGYYSGVAALIGGDGQGGRTLDSAILIRTAEIEGDGRLRIGVGSTIVRHSDPLGEAAESRAKASGLIAALKSQAPQRLGSHPHVVAALASRNAPIADFWLRGASERQQLQADLSGREVLIVDAEDTFTSMIAKQLKSLGLTVTVRGFQEPYSFDGYDLVIMGPGPGNPTEIGQPKIGHLHLAIRSLLSERRPFLAVCLSHQVLSLCLGLDLQRRQEPNQGVQKQIDLFGAAERVGFYNTFAARALQDRIEIPEVGPIEISRDRETGEVHALRGPRFASMQFHPESVLTREGPRIIADLLRHALVERRP fold5_WT_idx009501 test +nadp+ Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MTNKVVILGSTNVDQFLTVERYAQPGETLHVEEAQKAFGGGKGANQAIATARMQADTTFITKIGTDGVADFILEDFKVAHIDTSYIIKTAEAKTGQAFITVNAEGQNTIYVYGGANMTMTPEDVINAKDAIINADFVVAQLEVPIPAIISAFEIAKAHGVTTVLNPAPAKALPNELLSLIDIIVPNETEAELLSGIKVTNEQSMKDNANYFLSIGIKTVLITLGKQGTYFATKNQSQHIEAYKVNAIDTTAAGDTFIGAFVSRLNKSQDNLADAIDFGNKASSLTVQKHGAQASIPLLEEVNQV fold5_WT_idx009559 test +benzaldehyde Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MLIILTGLPGVGKSTFSKNLAKILSKNNIDVIVLGSDLIRESFPVWKEKYEEFIKKSTYRLIDSALKNYWVIVDDTNYYNSMRRDLINIAKKYNKNYAIIYLKASLDVLIRRNIERGEKIPNEVIKKMYEKFDEPGKKYKWDEPFLIIDTTKDIDFNEIAKKLIEKSKEIPKFYVLEENKNKNNNISDKIDKETRKIVSEYIKSKKLDKDKIKEVVELRKEFLKKIKKMEEVDADRVLKEFKDLLNSY fold5_WT_idx009573 test +cyclohexanone O=C(CO)[C@@H](O)[C@H](O)CO MAEHAPRRCCLGWDFSTQQVKVVAVDAELNVFYEESVHFDRDLPEFGTQGGVHVHKDGLTVTSPVLMWVQALDIILEKMKASGFDFSQVLALSGAGQQHGSIYWKAGAQQALTSLSPDLRLHQQLQDCFSISDCPVWMDSSTTAQCRQLEAAVGGAQALSCLTGSRAYERFTGNQIAKIYQQNPEAYSHTERISLVSSFAASLFLGSYSPIDYSDGSGMNLLQIQDKVWSQACLGACAPHLEEKLSPPVPSCSVVGAISSYYVQRYGFPPGCKVVAFTGDNPASLAGMRLEEGDIAVSLGTSDTLFLWLQEPMPALEGHIFCNPVDSQHYMALLCFKNGSLMREKIRNESVSRSWSDFSKALQSTEMGNGGNLGFYFDVMEITPEIIGRHRFNTENHKVAAFPGDVEVRALIEGQFMAKRIHAEGLGYRVMSKTKILATGGASHNREILQVLADVFDAPVYVIDTANSACVGSAYRAFHGLAGGTDVPFSEVVKLAPNPRLAATPSPGASQVYEALLPQYAKLEQRILSQTRGPPE fold5_WT_idx009584 test +l-arabitol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c1 MTLAARLKQEFVSGWKPFEVVWLALFIIAQIWAYVQTPDSWLAMISGISGILCVVLVSKGKISNYFFGLIFAYTYFYVAWGSNFLGEMNTVLYVYLPSQFIGYFMWKANMQNSDGGESVIAKALTVKGWMTLIVVTTVGTLLFVQALQAAGGSSTGLDGLTTIITVAAQILMILRYREQWLLWIGLNILSIFLWAETPAIYLMYSAYLLNSLYGYYNWTKLVKRTN fold5_WT_idx009673 test +phenylglyoxal OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O MNPLSYTDERLDKTLRQLKPLFMKAFSAHDDSDVEWILFAFAPGRVNFIGEHVDYMGGYVCPAAVGDGCHILVGRVKHITDHKLRFSTTRDEYFELGHLGEKDHNKAWTTFIRGATSIRLSHHGVKLGAEPLKGICMMILGTLEMGAGMSASASFGIALLNALSTTITGRYKNPQLTPGRRYAILPRESHDEMIDLVKQGRRIETEFCGVQVGIMDQFASAFSVSNKFMVLDCTALTHKLCDITPVTGDDACFLLIDSMIKHDLLGATSGTYNTVRSDQEQAQEKISKQILGGKPFTFTELVRDPHKYTTTGDAVHFIKSCQKQLTRGEFERGYYNVTEQIRTRDFIALTDASTGLTHEERFREAGRILNEAHEGMRTLMKITTAELDFIHETINQEPGVAGGRMMGGGFGGCIILLLKKNVVDSVVCRVREKFKARFGVENKVYPVVMGDGAFVVSLANKSGPDSNL fold5_WT_idx009779 test +9,10-phenanthrenequinone O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1 PSKAFETLPNIYLVGPMGAGKTTVGRHLAELLGREFLDSDHEIERKTGATIPWIFEKEGEVGFRTRETVVLNELTSRKALVLATGGGAITQAPNREFLKQRGIVVYLYTPVELQLQRTYRDKNRPLLQVENPEQKLRDLLKIRDPLYREVAHYTIETNQGAARDLAQKILQLILSNKLK fold5_WT_idx009805 test +d-mannuronate N=C(O)CC[C@@H](N)C(=O)O MAELKFKTKAQNLKNLQTKLKKAKVLPLVLTSLEELISNEDKVLQDIQTLKANRLIIRSSSLSEDSMKNSNAGAFLSLANIKADSKDELLKALYEVANSMPSKSDEILVQPMLENITLCGVGFSVDKDNFSPYFCLQYDENGSNSSITDGSSKSAKTYYHYRNYLEFKDIRLQKIIELIKELEVLYDCHFLDVEFAFAIQDDKEELFCLQVRPLVMHEKNNLFHSLPKEALYRFYKRFESLKESRSRVLGDKAIFGVMPDWNPAEIIGLRPKRLAFSLYKEIITDNIWAYQRDNYGYRDLRSHPLIHSFLGIPYVDVRLSFNSFIPKKLDENIAQKLVNFYLDKLNKNHELHDKIEFNIVYSCYDFNSSKKLEELLNHGFNENEIKRLEFSLLELTNKIINPRSGFYLKDIQKAYKLKERYDGIINSNFSLIDKIYWLIEECKRYGTLPFAGVARAAFVAMQLLNSLVEIDFITKEEKDDFLNSLNTVSKNLSKQTNHLNFHNKDQFLKDFGHLRAGTYNILSPRYDEDFELYFDADQKDSKVYLQDKAFVFSKEKTRALNALLKEHGLEINACEFFDFLKQAIEGRELVKFEFTRLLSKAIVYIEELGKYYDIEKEDLAHLDIKSILNLYSSLYSINPKEQFIEEINRNKKEYELTQAIKLPSLLCNADEIFSFYNHSIIPNFITQKSITAFTAKENDKDLEGKIVLIYAADPGYDYLFTKNIAGLITCYGGANSHMAIRASELGMPAVIGVGEENFEKYLKAKKINIECESEQIFCL fold5_WT_idx009914 test +2-dehydro-d-gluconate O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MDKINSRALYTPMHILTFQNALDIAEHFEGLGKVVQVEERTFPDGEVLVRVPEAGPVVVLVARLYPGVNDSVFKLFLALDALNDMGVGRVVVVAPYLPYARQDRRFRPGEPISAKALLKTLANLSVGALVAVDLHKPYIADYVPRVAVRNVYPAEEFAERLKGVDAVVSPDFGSLHRAEAVARILGVPYTYFEKYRDRETGAITLMPRRDLELRGARVAIVDDILSTGGTLVDACKAARTLGASEVYAAVTHCQLLKDAREKAKSCVDRLICTDSILNEFAEVKVGPLLRREVEKLL fold5_WT_idx010024 test +2-oxo-l-gulonate O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MDRPLLIFSGQSNRPLAQAIAEALGLPLGKSTTLRFANDNLFVRYEESLREGDVFIVQSFVPPVQDHLMELLMMVDAAKGASAARVTAVIPYFSYARSDKKDAPRISITARLIADLLQTAGADRVLTMTLHSPQVHGFFKIPVDHLSAEPVIANYFATRVDLENAVVVAPDAGDLKRASALARRLGLPLAFIDKERVSDTEVRVRMLVGEVEGKTALIVDDEISTAGSLVEAVEALMQAGAKEVYAAATHGVYVGPALDRIAKSPVKEVAATDTCPPKEGPKLRTLTVAPLFAEAIWRIHRGESVSSLFT fold5_WT_idx010025 test +nadph N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1 MNAIILAAGFGSRLMPLTKDQPKCMVEYKNKKIIDYEIEALKSAGINEIAVVGGYLNDVLKNYLNKYDIEHFFINSKYDKTNMVHTFFCAKDFMLKCIEEKQDLIISYADIVYFQDCVQKLINAKEELAIVVDKSWCKLWSKRFANPLEDAETLKMTNGYIIELGKKANAYDEIEAQYIGLFKFSYQFLSEVIAFYEMLDRDILYDNKNFENMYMTSFLQALIEKYNNAKAVEIDGNWCEIDFMSDLEVQIEK fold5_WT_idx010054 test +phenylpyruvate O=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c1 MGVMGGTFDPIHYGHLVAASEVADLFDLDEVVFVPSGQPWQKGRQVSAAEHRYLMTVIATASNPRFSVSRVDIDRGGPTYTKDTLADLHALHPDSELYFTTGADALASIMSWQGWEELFELARFVGVSRPGYELRNEHITSLLGQLAKDALTLVEIPALAISSTDCRQRAEQSRPLWYLMPDGVVQYVSKCRLYCGACDAGARSTTSLAAGNGL fold5_WT_idx010067 test +3-dehydroquinate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MLESANQIIQTIEAAGGEAYIVGGAVRDMLLKREPGDYDLATSLLPEAVMHLFPVVIPTGLDHGTVTVVLDHVPFEVTTFRSESTYSDRRRPDEVTLGVSLEEDLTRRDFTINAMALKPTGLVDLFGGQADLATKVVRTVGRAEDRFDEDALRMIRAFRFMSQLEFTLDPETERAIENKKQHLSSVAVERIAIEFEKLLLGPGRKAALAAMRRTGIGHYMPHMNDVILHQLMLLPFNGVSPDDVWTLVLVAGLHPESLRAWKRSKKQEGRAKTFAPLVHEQTLSDWQRYRLSDEELDHLNQMTGYRHEGRASLPIRRLQDLTVNGRDMMDLGLRKHQIKEALHHLEQQVVHRQLDNEREILLKEVMNWKNQHGTGSSRH fold5_WT_idx010179 test +shikimate C[C@@H]1N=C(O)N[C@@H]1CCCCCC(=O)O MTQAATRPTNDAGQDGGNNSDILVVARQQVLQRGEGLNQDQVLAVLQLPDDRLEELLALAHEVRMRWCGPEVEVEGIISLKTGGCPEDCHFCSQSGLFASPVRSAWLDIPSLVEAAKQTAKSGATEFCIVAAVRGPDERLMAQVAAGIEAIRNEVEINIACSLGMLTAEQVDQLAARGVHRYNHNLETARSFFANVVTTHTWEERWQTLSMVRDAGMEVCCGGILGMGETLQQRAEFAAELAELGPDEVPLNFLNPRPGTPFADLEVMPVGDALKAVAAFRLALPRTMLRFAGGREITLGDLGAKRGILGGINAVIVGNYLTTLGRPAEADLELLDELQMPLKALNASL fold5_WT_idx010229 test +(s)-malate CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCC MKLRRTATYVTSLLAAVTLALTGASAAAAADAQAAGGYVALGDSYSSGVGAGSYDSGSGDCRRTPKAYPALWAAANSPASFDFVACSGAVTSDVLNKQMGPLNSSTSLVSLTIGGNDAGFADVMTTCVLQSEANCIARVNTAKAFVESTLPGRLDSVYSQVRAKAPSANVVVLGYPRFYKLNGTCVAGLTEGERTAINGAADLLNSVISKRAADHGYAYGDIAAAFTGHEICSGDSWLHSVKWTGINDSYHPTAAGQSGGYLPVLNSKA fold5_WT_idx010488 test +d-galactose CC(=O)Oc1ccc2c(C)cc(=O)oc2c1 MILRILNLVMLAILARTTFAQLQQVTNFGPNPTNVGIYAYRPSGLPANPALIVAMHYCTGTAQAYYSGTRYATLANTYKFIVIYPNAPDSGGCWDVHTNATLTHDAGGDSLGIASAIRYAINTWGVDRNRVFATGTSSGAMMTNVLAGAYPDLIKAGAAFAGVPYGCFAGPGMWNSQCAQGQLTKTAQQWGDQVRSGYPGYTGSRPKMQIWHGTRDETLNYNNFDEAIKQWTNIFGYSTTATQVQQNSPLSGWTRSTYGPNFQAISAANVPHNIPVQENDVLNWFGITGGGPTTTTTTTGPTQPPTTTTPGGPLQTQWGQCGGIGWTGPTACQPPFTCQYTNDWYSQCR fold5_WT_idx010518 test +nad+ CCCC(=O)Oc1ccc([N+](=O)[O-])cc1 MPSGENQFYVDKPSRGENYGAYVADELVEFTRKMFPLSYKKEDTFIAGLSMGGYGALINGLKYHETFSHIGAFSPGLMIDDIASRSELLSVTGWSMDFYGNSFGGIDTIKNSDKDYYYLIDQLLENKKEIPKIYLPIGTDDFLLESVRGFKSFVDKREVPLTYIEDDGGHEWDFWDKYVKNFLEWLPLEEKGNYLNSGNVAEHGFRDADAQKAQAALVAWFEETLKK fold5_WT_idx010640 test +5beta-androstane-3beta,17beta-diol O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1 MGFLRNRIVGITLAGAVALGSAGTGSAAMETAKKKEEPKVKNVIMMVMDGTSSSAPTLARWYKGEPLAMDQIVSGGVRTYSAESAITDSAPAATAMATGRKSNSSYIGVLPSKVNTPGVEKVREKDHYRPVANVLEGAKQKGKATGIIATSEIQHATPAGYSGHHKDRNNFEVLGEQQVYQNMDVVLGGGKESLQPGTKDKSREDGEDLVKVLKDKKYDFVETKDQLLKSKSKKIWGAFSQRDLAYDMDRRATHPEQPTIAEMTKKSIQTLSKDKDGFFLFVEGSKPDWAAHQNDPIGMISDVLAFDNAVKEALDFAKKDKHTMVIAVSDHGNSGISIGNSNTTKGYDTTPVSAYVDPLKKAKMTVEGATGKLKDDLSNIEEAAKLYGLDDLTPAEKEQLKSVKNKKEAASLFTKLLSNRANIGFTTGGHTGEDVFLYSYGPEKPQGLVENTDIAKTMAKAMGFNLDKLTNELFIEAKQAFKKAGASVTIDQKDPANPVLVAARKKAKAEMPVNKNIIRINGKEYELDSVIVESNGSFYVPKEAVQLFKKYAR fold5_WT_idx010724 test +5beta-dihydrotestosterone O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1 MPHQNRQGRWCRKGWAVVALTGSMSWMPLANAAEIKNVILMIGDGMGPQQVGMLETYANRAPDSIYQGRSTALYQLAKEGVVGASLTHPEDAVVVDSACSATQLSTGIFTGGEVIGIDSEGNRVETVLELAKRVGKATGLVSDTRLTHATPAAFAAHQPHRSLENAIAEDMLMTGPDVMLSGGLRHFVPYSVSEPGESAGSVETLMQGAWSPTSKRKDERNLLQEAADQGYGLAFTRDQMAALNGTKVLGLFANSGMADGISFRDSHDDPQRQQPTLHEMTQKALSMLEQDDDGFFLMVEGGQIDWAAHSNDAGTMLNELIKFDEAVQGVFDWARDRDDTIILVTADHETGAFGFSYSSANLPAAQKKSGPAFADQDYAPNFNFGDFSILDSLYEQKQTYYELLSDFEALPQGERTPARLMAAVNGNSDFQITEAQAAEVLANKPNPYHVDGHSYLGVSEVPAVHDFDAFFPYNDRGNLLARALATQQNTVWGTGTHTHTPVNVFAWGPANDILPVSSILHHSEIGQYLKTVVAK fold5_WT_idx010725 test +nad+ N[C@H](COP(=O)(O)O)Cc1cnc[nH]1 MKKLDYHFHSHFSADSEELPRKHVTEAIAHGLEEICFTEHRDFYFPGMDFSLNLPEYFQEINRLQAEFKDKIKIKIGLEMGIDLRFKSEINQFIDSAPFDFVIASVHEIGDIEVYDGTEFYLQKIKEEAQREYLLACLDVVQNFENYNSFGHLDYVARYGPYTDKSIKFAENREILFEILRALASKEKALEINTRLFDDPKTEQFYSDLLINFKKLGGKFITLGTDSHIAKRDWLSIHKARTLIKKAGFHELATFSGMKIDKNKKSIKE fold5_WT_idx010751 test +glyoxylate O=C(O)C1(O)C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@H](O)COP(=O)(O)O)O1 MQQKLENIKFVITDVDGVLTDGQLHYDANGEAIKSFHVRDGLGIKMLMDADIQVAVLSGRDSPILRRRIADLGIKLFFLGKLEKETACFDLMKQAGVTAEQTAYIGDDSVDLPAFAACGTSFAVADAPIYVKNAVDHVLSTHGGKGAFREMSDMILQAQGKSSVFDTAQGFLKSVKSMGQ fold5_WT_idx010802 test +nadh Cc1cc(=O)oc2c(F)c(OP(=O)(O)O)c(F)cc12 MPPSPLDDRVVVALSRPVRPQDLNLCLDSSYLGSANPGSNSHPPVIATTVVSLKAANLTYMPSSSGSARSLNCGCSSASCCTVATYDKDNQAQTQAIAAGTTTTAIGTSTTCPANQMVNNNENTGSLSPSSGVGSPVSGTPKQLASIKIIYPNDLAKKMTKCSKSHLPSQGPVIIDCRPFMEYNKSHIQGAVHINCADKISRRRLQQGKITVLDLISCREGKDSFKRIFSKEIIVYDENTNEPSRVMPSQPLHIVLESLKREGKEPLVLKGGLSSFKQNHENLCDNSLQLQECREVGGGASAASSLLPQPIPTTPDIENAELTPILPFLFLGNEQDAQDLDTMQRLNIGYVINVTTHLPLYHYEKGLFNYKRLPATDSNKQNLRQYFEEAFEFIEEAHQCGKGLLIHCQAGVSRSATIVIAYLMKHTRMTMTDAYKFVKGKRPIISPNLNFMGQLLEFEEDLNNGVTPRILTPKLMGVETVV fold5_WT_idx010811 test +nadph N[C@H]1[C@H](O)[C@@H](COP(=O)(O)O)OC(O)[C@@H]1O MLLSKKSEYKTLSTVEHPQYIVFCDFDETYFPHTIDEQKQQDIYELEDYLEQKSKDGELIIGWVTGSSIESILDKMGRGKFRYFPHFIASDLGTEITYFSEHNFGQQDNKWNSRINEGFSKEKVEKLVKQLHENHNILLNPQTQLGKSRYKHNFYYQEQDEINDKKNLLAIEKICEEYGVSVNINRCNPLAGDPEDSYDVDFIPIGTGKNEIVTFMLEKYNLNTERAIAFGDSGNDVRMLQTVGNGYLLKNATQEAKNLHNLITDSEYSKGITNTLKKLIGS fold5_WT_idx010869 test +3-phosphohydroxypyruvate O=[N+]([O-])c1ccc(OS(=O)(=O)O)cc1 MQKISIIFNLFLSLGCLAFTFNGSASETKNEWITLGTMAGPIPNAKHSQPANAMLVNGNTYVVDAGDGTAGQLAKVGLDIKNVDAVFLSHLHFDHTGGLPAILSLRWQTSARNELVVYGPPGTQQTVDGIFEYMTYGTLGHYGVPGQVPAPANTNIKVVEVEDGTQLKLPDFTVDVIRNSHYSWPKGSEEWKKFQALSFKFSLQDYTVVYTGDTGPSSAVEKLSSGVDLLVSEMMDIDHTVNMIKETNPQMPKGKFIGIHKHLSKHHLSPKQVGELAKAANVGSLVITHMAPGLDTQAEIDFYTKQVASEYKGPISVAQDLNRYELKR fold5_WT_idx010919 test +nad+ CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl MQPKIYWIDNLRGIACLMVVMIHTTTWYVTNAHSVSPVTWDIANVLNSASRVSVPLFFMISGYLFFGERSAQPRHFLRIGLCLIFYSAIALLYIALFTSINMELALKNLLQKPVFYHLWFFFAIAVIYLVSPLIQVKNVGGKMLLVLMAVIGIIANPNTVPQKIDGFEWLPINLYINGDTFYYILYGMLGRAIGMMDTQHKALSWVSAALFATGVFIISRGTLYELQWRGNFADTWYLYCGPMVFICAIALLTLVKNTLDTRTIRGLGLISRHSLGIYGFHALIIHALRTRGIELKNWPILDIIWIFCATLAASLLLSMLVQRIDRNRLVS fold5_WT_idx010927 test +d-mannitol NC1C(O)O[C@H](CO)C(O[C@@H]2O[C@H](CO)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@H](O)C2N)C1O MRYLATAAVLAGAGLASAYSVPANLQQIYNKHKTGTCQNKLQDGFSDGISGPGTSAYCGDIQGAIFLHSSANGGQYDNMDIDCDGANNSGGDCANDPSGQSMTAFMDTVKQYGISDLDANIHPYVVFGNSGSSPTFDPQQYGMQPLSVMAVVCNNQLFYGVWGDTNGDIATGEASISLAKLCFPNDGITGDNGHDQDDVLYIGFTGQDTVPGASAAWTASDTSTFEESIKGLGDRLVAKLSA fold5_WT_idx011003 test +benzyl alcohol COc1cc2c(=O)c(-c3cc4c(cc3OC)OCO4)coc2cc1O[C@@H]1O[C@@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O MHAMTFKAILLLGLLALVSTSASIAFAKEVRATITEVPPFNRNSFPSDFIFGTAASSYQYEGEGRVPSIWDNFTHQYPEKIADGSNGDVAVDQFHHYKEDVAIMKYMNLDAYRLSISWPRILPTGRASGGINSTGVDYYNRLINELLANDITPFVTIFHWDLPQALEDEYGGFLNHTIVNDFRDYADLCFNLFGDRVKHWITVNEPSIFTMNGYAYGIFAPGRCSPSYNPTCTGGDAGTEPDLVAHNLILSHAATVQVYKKKYQEHQNGIIGISLQIIWAVPLSNSTSDQKAAQRYLDFTGGWFLDPLTAGQYPESMQYLVGDRLPKFTTDEAKLVKGSFDFVGINYYTSSYLTSSDASTCCPPSYLTDSQVTFSSQRNGVFIGPVTPSGWMCIYPKGLRDLLLYIKEKYNNPLVYITENGMDELDDPSQSLEESLIDTYRIDSYYRHLFYVRSAIGSGANVKGFFAWSLLDNFEWNEGFTSRFGLNFVNYTTLTRYHKLSATWFKYFLARDQEIAKLDISAPKARWSSSTMIKEEKRKPKWAIQAF fold5_WT_idx011031 test +d-sorbose O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 MDSNGYLVVGVVAFALPCSFRVSLTDSVPLFSPVHDAASLTRNSFPAGFIFGAGSSAYQFEGAAKEGGRGPSIWDTFTHNHPEKIRDGANGDVAVDQYHRYKEDVKIMKDMNLDSYRFSISWPRILPKGKLSGGVNQEGINYYNNLINELLANGVLPYATLFHWDLPQALEDEYGGFLSSHIVDDFQDYADLCFKEFGDRVKFWTTLNEPWLFSQGGYATGATAPGRCTGPQCLGGDAGTEPYIVTHNQILAHAAAVHVYKTKYQAHQKGKIGITLVSNWFIPLAENSTSDIKAARRAIDFQYGWYMEPLTKGEYPKNMRALVGSRLPKFTKWQAKLVNGSFDFIGLNYYSSGYINGVPPSNDKPNFLTDSRTNTSFERNGRPLGLRAASVWIYFYPRGLLDLLLYTKEKYNNPLIYITENGMNEFNDPTLSVEEALMDIYRIDYYYRHFFYLRSAIKAGANVKGFFAWSFLDCNEWFAGFTVRFGLNFVDYKDGLKRYPKLFAQWYKNFLKRN fold5_WT_idx011198 test +pyruvate OC[C@H]1O[C@@](CO)(OC[C@@]2(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O MISPLLKTLPLLAAVYAAELDLPNLSALNKRQDNSSASTECSLDQTVAPGNLTLCGNATLFTTFRPKARFIAPEGWMNDPMGLYQRADGSIHAGYQSHPKHIQWGNISQGAAYSSDFTSWTDFNGSEGYKTIWPSQIYDIRGVFDGSIIKEGIDGYPTILYTSTSFGPLGATLNEAEGTETQSLAYTTDDGASWIKLGYGAGQNPVIYEWPETNLTGFRDPYVFQSPRLEALLANTTSITNATGDHFATISGGVHGDGARLFLYRQHTTGEFIKWTYLGPLVTTGYKESYGEWSGNYGINFETAGVTRLNPAGAAWDNGSDTTAVDFVTFGTEQGRADHQNHWPLWAAVDYEVRDNGSIEAVIAYSGVQDWGRSYAYASFPVEGYRQVSVGWIYEDDDNVILAKQFGYQGAFTLFRDLFVKVVENVSPSTPGLFEQASWSTKNSTDGMSVTVTTLGQRVVPETLAAYKGNSTVSTLAPVMLNESAAAYTPFSSQPTDRFYALTGSFEFGLNTTAKAGFRVLASEEEYTDIWFDPASENLTVVRTASSLIKSFGNDTELAKVKLYEIVGAESKTLNLTVFVDGSVIEIYANDEVALSTRAYPWLANSTGAGLLADGTTAGDVVGVSGLELWDGLVDAWPARPANTSQGLVWDGPTAAMYGLFAGY fold5_WT_idx011243 test +h2o2 OC[C@H]1O[C@@H](OC2[C@@H](CO)O[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ASSFEWFGSNESGAEFGSGNIPGVEGTDYTFPNTTAIQILIDAGMNIFRVPFLMERMIPTEMTGSLDTAYFEGYSEVINYITGKGAHAVVDPHNFGRYYGTPISSTSDFQTFWSTLASQFKSNDLVIFDTNNEYHDMDESVVVALNQAAIDGIRDAGATTQYIFVEGNAYSGAWTWTTYNTAMVNLTDPSDLIVYEMHQYLDSDGSGTSDQCVSSTVGQERVVDATTWLQSNGKLGILGEFAGGANSVCEEAVEGMLDYLAENSDVWLGASWWSAGPWWQDYIYSMEPPNGIAYESYLSILETYF fold5_WT_idx011307 test +reactive blue 5 CC(O)=N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O MKVRAIKSFLATTMAMTFLVSMGQGSILTKANTINNMKYVTEAFGAIPTEEQVSYQKEELTAFIHFGVNTFTGREWGDGTENPEIFNPTNLDADQWVKTLADAGFGRVILTAKHHDGFCLWDSAYTKHDVASSPWKNGKGDVVKEVSEACAKYNIKFGVYLSPWDQNSEHYGEGNGGDYNEFYMNQLRELLTNYGPIAEVWMDGAKGSNVKQEYNFEEWFALIKELQPECLIFSPQGPDIRWIGNEKGYAGEPCWSTIDIEKMKERENPTYLNNGEEGGSDWVVGESDVSIRPGWFYHESQDNEVKSLEKMMDIYFKSIGRNSVLLLNVPPNKEGKLHENDVNRLKEFGETIKELFNDDLALNKEVIVDSFANRDETYGANKIVDGDYDTYWAPDNSSKTGTIEIDLGGSKEFDVISLQEYIPLGQRVSSFNIEVLQGENWNKVYEGKTIGYKRLIRISPTKGEKIRINITGSLEVPLINNVGVYKQPISIELPSGPPAGLKVLNDDNKGNELEQFNFSDGWVYETIHGENDLGGDAHYTSKTNATVNIKFNGTKFFLSGTKDSGHGIMEISIDGENPVEVDLYSPNRKCKEIVFESEDLSDGEHEVTVKCTGRKNSSSRGTAAHIDGAYVLDNGGKGMVEFEKVGYEVSENIGTATFKVIRKGGSNGKLEVNYDTLAGTALNGVDYQTWSGTLAFNEGETEKTFDITIIDDKEKEEPKEFYLKLSDPIGGILGFNSRATVTINDDEQIKIETKDTGDGLHQFNFSGGWNKETDGAWTNNMNSTFSIKFRGKQISLIGAKDPNHGIYEISIDGGEFVEVDAYAESRVTNQVIYESEVLTSGEHILNFRLKGENPHGGRADGQLNYALVDTSEDNLVEPEMPTTDLNKDGKVDIGDLSLASKHYGENIKEYDINGDGVIDEFELNSITNDILK fold5_WT_idx011331 test +3-methylcatechol OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O MRIVNKKIIFFGDFGIDDAVALIYANKTCKLDILGIVAEYGNVSRDIVTENVYFLERYYATQVKIIEGASRPMTAEEPLFFPEIHGDHGLGPIIPPEMRICKRENFCELIKLIEPCPEDIIIVATGRLTTLATLFLLYPNIMDRICSYYIMGGAFLFPGNVTPVSEANFYGDPIAVNIVMKYAKNASIYPLNVTQGALITPEMANIIDKQGTGQAKLIKPMIDFYYENFYKKEYPGIGGSPIHDLLPFISFINDSIFEYKKSAVWISTTNDVTRGQSVADFRKIAEPTRFDDRPIQRIAVGFNYAAFKEEFMRTILKPDCP fold5_WT_idx011399 test +2-chloro-6-methylhydroquinone N=C(N)NCCC[C@H](N=C(O)[C@H](Cc1ccccc1)N=C(O)[C@@H]1CCCN1C(=O)[C@H](CO)N=C(O)[C@H](Cc1ccccc1)N=C(O)CN=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)C(=O)O MSDLLSVFLHLLLLFKLVAPVTFRHHRYDDLVRTLYKVQNECPGITRVYSIGRSVEGRHLYVLEFSDHPGIHEPLEPEVKYVGNMHGNEALGRELMLQLSEFLCEEFRNRNQRIVQLIQDTRIHILPSMNPDGYEVAAAQGPNKPGYLVGRNNANGVDLNRNFPDLNTYIYYNEKYGGPNHHLPLPDNWKSQVEPETRAVIRWMHSFNFVLSANLHGGAVVANYPYDKSFEHRVRGVRRTASTPTPDDKLFQKLAKVYSYAHGWMFQGWNCGDYFPDGITNGASWYSLSKGMQDFNYLHTNCFEITLELSCDKFPPEEELQREWLGNREALIQFLEQVHQGIKGMVLDENYNNLANAVISVSGINHDVTSGDHGDYFRLLLPGIYTVSATAPGYDPETVTVTVGPAEPTLVNFHLKRSIPQVSPVRRAPSRRHGVRAKVQPQARKKEMEMRQLQRGPA fold5_WT_idx011527 test +(3,5-dihydroxyphenyl)acetyl-coa Cc1c(C(O)=N[C@H](C(O)=N[C@H](C)[C@@H](O)[C@H](C)C(O)=N[C@H](C(O)=NCCc2nc(-c3nc(C(O)=NCCC[S+](C)C)cs3)cs2)[C@@H](C)O)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](OC(=N)O)[C@@H]2O)c2cnc[nH]2)nc([C@H](CC(=N)O)NC[C@H](N)C(=N)O)[nH]c1=N MSSSGLNSEKVAALIQKLNSDPQFVLAQNVGTTHDLLDICLKRATVQRAQHVFQHAVPQEGKPITNQKSSGRCWIFSCLNVMRLPFMKKLNIEEFEFSQSYLFFWDKVERCYFFLSAFVDTAQRKEPEDGRLVQFLLMNPANDGGQWDMLVNIVEKYGVIPKKCFPESYTTEATRRMNDILNHKMREFCIRLRNLVHSGATKGEISATQDVMMEEIFRVVCICLGNPPETFTWEYRDKDKNYQKIGPITPLEFYREHVKPLFNMEDKICLVNDPRPQHKYNKLYTVEYLSNMVGGRKTLYNNQPIDFLKKMVAASIKDGEAVWFGCDVGKHFNSKLGLSDMNLYDHELVFGVSLKNMNKAERLTFGESLMTHAMTFTAVSEKDDQDGAFTKWRVENSWGEDHGHKGYLCMTDEWFSEYVYEVVVDRKHVPEEVLAVLEQEPIILPAWDPMGALAE fold5_WT_idx011544 test +phenylacetyl-coa Cc1c(C(O)=N[C@H](C(O)=N[C@H](C)[C@@H](O)[C@H](C)C(O)=N[C@H](C(O)=NCCc2nc(-c3nc(C(O)=NCCCCNC(=N)N)cs3)cs2)[C@@H](C)O)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](OC(=N)O)[C@@H]2O)c2cnc[nH]2)nc([C@H](CC(=N)O)NC[C@H](N)C(=N)O)[nH]c1=N MSSSGLNSEKVAALIQKLNSDPQFVLAQNVGTTHDLLDICLKRATVQRAQHVFQHAVPQEGKPITNQKSSGRCWIFSCLNVMRLPFMKKLNIEEFEFSQSYLFFWDKVERCYFFLSAFVDTAQRKEPEDGRLVQFLLMNPANDGGQWDMLVNIVEKYGVIPKKCFPESYTTEATRRMNDILNHKMREFCIRLRNLVHSGATKGEISATQDVMMEEIFRVVCICLGNPPETFTWEYRDKDKNYQKIGPITPLEFYREHVKPLFNMEDKICLVNDPRPQHKYNKLYTVEYLSNMVGGRKTLYNNQPIDFLKKMVAASIKDGEAVWFGCDVGKHFNSKLGLSDMNLYDHELVFGVSLKNMNKAERLTFGESLMTHAMTFTAVSEKDDQDGAFTKWRVENSWGEDHGHKGYLCMTDEWFSEYVYEVVVDRKHVPEEVLAVLEQEPIILPAWDPMGALAE fold5_WT_idx011545 test +isoeugenol C[C@H](N)C(O)=N[C@@H](C)C(O)=N[C@@H](C)C(O)=N[C@@H](C)C(=O)O MKKVSTLDLLFVAIMGVSPAAFAADLIDVSKLPSKAAQGAPGPVTLQAAVGAGGADELKAIRSTTLPNGKQVTRYEQFHNGVRVVGEAITEVKGPGKSVAAQRSGHFVANIAADLPGSTTAAVSAEQVLAQAKSLKAQGRKTENDKVELVIRLGENNIAQLVYNVSYLIPGEGLSRPHFVIDAKTGEVLDQWEGLAHAEAGGPGGNQKIGKYTYGSDYGPLIVNDRCEMDDGNVITVDMNSSTDDSKTTPFRFACPTNTYKQVNGAYSPLNDAHFFGGVVFKLYRDWFGTSPLTHKLYMKVHYGRSVENAYWDGTAMLFGDGATMFYPLVSLDVAAHEVSHGFTEQNSGLIYRGQSGGMNEAFSDMAGEAAEFYMRGKNDFLIGYDIKKGSGALRYMDQPSRDGRSIDNASQYYNGIDVHHSSGVYNRAFYLLANSPGWDTRKAFEVFVDANRYYWTATSNYNSGACGVIRSAQNRNYSAADVTRAFSTVGVTCPSAL fold5_WT_idx011549 test +scopoletin CC(=O)C=O MTTVMNDKHPTPDPAEDNAFFPSAYSLSQFTASKSDLSGAHYPTPYQGGRWKILVVGADERYLMMDNGTFFSTGNHPVETLLPMYHLDKAGFSFDIATLSGNPVKFEWWAMPREDQEVNGLYSKYQSSFRQPLKLSDVIETALGEDSDYIGVFIPGGHGALMGLPDSQEVKAVLQWAMKQNKFIISLCHGPAAFLAVGDDPLFAGYKIVAFPDEMDAQTPSIGYMPGHLTWKFGEQLQAIGFELLNTGISGQVFQDRKMLTGDSPLAGNALGQLAAKALLAEVEQK fold5_WT_idx011610 test +l-ornithine CC(O)=N[C@@H](CCCN)C(=O)O MASSSKALIESIGSLDKDSYVSLLSKLIGESKFVQNNPPELIPQEDLIVKHVLDSLRPYSTETGGGPLVINHVAYHSGRGNLIVEYPGSVPGKILSFVGMHMDVVTANPDDWEFDPFSLSIDGDKLRGRGTTDCLGHVALVTELMKKLGQAKPALKSTVVAVFIASEENSSIPGVGVDMLVKDKLLDKLKSGPLYWIDTADKQPCVGTGGMIPWKLQFTGKLFHSGLAHKAINAMELAMEGLKEIQARFYRDFPPHPQEEVYGFATPSTMKPTQWCYPAGGINQIPGECTVSGDVRLTPFYDVKEVITKLQEYVDDINGNIERLETRGPVSKYVLPDENLRGRLTLSFDEASAGVACNLDSPGFHVLCKATEEVVGHVKPYSITGTLPLIRDLQDEGFDVQTSGYGLMATYHAKNEYCLLTDMCQGFDVFIRIISQLEQV fold5_WT_idx011664 test +3,17-dihydroxy-9,10-seconandrost-1,3,5(10)-triene-9-one NC(CCSCC(N)C(=O)O)C(=O)O MALPSAFLNPFVPSPVTANPRTKFARVGKGFNVSCLIKTEQTKSAVTETGVSPATKEVNEPSLSTVLVNYSADWDPYNATSTPIYQTATFKMKSATEFGEYYYSRNANPTRHTLEALLAQIDNAKFAYCFSSGMTALTSVCELVSPGDEIVTVEDIYGGSYNFINNLIGRKEGIVVKHVNTSDLDEVKRNMSNKTKLVWLESPSNPQLRVSDIRSIAKIAHAYGAILFIDNSVMSPVLSNPLDLGADIVMHSATKFIAGNSSCIGGSIATNNEELGNKIHSFQKATGCALSPKDSWICLEGIKTMALRVQEKQRNAQLIAEFLASHPKVTEISYPGLQSDPGYELHNSQSKGPGSVISFKTGSLPLSKQIVEDTKYFSMTVSFGGVGSCICLPWYTSHSSIPDSQKLKVGLTRDLVRLSVGIEDVEDLVMDLQNVLSIQPQF fold5_WT_idx011749 test +nadp+ NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1N=CO MRYVGRTLGIGLNNGKPFAFYLLCSRSFPNRRAVVKGNGVYILNQTETENPYVSYPVVRLMEDYAVVTNGLHTDFIAQALEWERPRKALVHVLDALDYERDDYSTPRIAGIIQHGGRRGWLGFVGRDMLWMRELELEEGKAFLTATYNMEGFESIELAFSTPEELAEKVMELPFEHKVLAIGIVENEKGWELSFTPSL fold5_WT_idx012207 test +acetyl-coa N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 MNAIADVQSSRDLRNLPINQVGIKDLRFPITLKTAEGTQSTVARLTMTVYLPAEQKGTHMSRFVALMEQHTEVLDFAQLHRLTAEMVALLDSRAGKISVSFPFFRKKTAPVSGIRSLLDYDVSLTGEMKDGAYGHSMKVMIPVTSLCPCSKEISQYGAHNQRSHVTVSLTSDAEVGIEEVIDYVETQASCQLYGLLKRPDEKYVTEKAYENPKFVEDMVRDVATSLIADKRIKSFVVESENFESIHNHSAYAYIAYP fold5_WT_idx012211 test +butanoyl-coa N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 MYKYTSINKSDKIYETHNMEEKKKKGNNNNFSGLLNNEIDDNNKKEKLKNSISKMYSNHKNRENFNECEKEDLVVIDEKDNNKKKKKNMTNTFEQDNNYNMNDNKRLGSFFKINDKCESINENVNNINKQSLKDSILFDNINEKEYFNETKEENKEGNKSNDIEKINCMKVKKKTVKKNKKKINKIINNKNKISKSNDIEEQIINISKHIYKILNISKLPKCDILKRTNRRYAETFLYLTNGYNLDIEQIIKRSLYKRMYKNNSIIKVTGIHIYSLCKHHLLPFEGTCDIEYIPNKYIIGLSKFSRIVDVFSRRLQLQEDLTNDICNALKKYLKPLYIKVSIVAKHLCINMRGVKEHDAKTITYASYKAEKENPTVHSLNIDSSVENLN fold5_WT_idx012212 test +caffeoyl aldehyde O=P([O-])([O-])OP(=O)([O-])[O-] MSKKIHVVGHRNPDTDSICAAIAYARLKQRLGMDHVIPYRAGKINRETEFVLNAFGVEAPELLKDLHLRVKDMLNGPIPAVKPRTSLLEAWKIMKESNQKTLPVVDHTEQMIGMITVGDLSGSYIESMADHELESLHIPVENVIRTLNGRLLVGSAEQDLKGNVYVGAMRHETLEAYVGNGNIVLMGDRQTAQESVLRQGVSALILTGGATLAPELEDLARQQNCVVISVPYDTFTAARLLPMTAPVQNAMKTEGIVAFNEDDLISEVKEKMLETRFRNYPVLDEQGKVVGLISRYHLLSLSRKQVILVDHNEFGQAVVGTDQAQILEVVDHHRVGGIQTGEPILFRNEPVGSTCTIVAKCYRDWDVVPEKAIAGIMLGAILSDTVIFKSPTCTEIDRENATYLASIAGVDPKEFGVQMFKAASNLGERQVDELIEEDLKEFTMGELRVGIGQFSVMGLEGLDQLRAELSQRLEEIRGQRAMNYLMLMVTDLLEENTELFISGAKPEEIAKAFDKPLDKESIFLPGVLSRKKQVVPPLSKYFLQ fold5_WT_idx012304 test +prephenate N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 MQGRVLANNCKTMSNATERIACIDVGTNTALLLVADLDAAASNIVTVDHRQTIVRLGQNVDEYRMIHPEALDRLIACMTEYRNLCDGLGVQRILAVGTSALRDAANRDEVIAAVKGETGIEIRCISGDEEAALTFFGAVAGLPEVPEPFTVIDIGGGSTEIIMGTVEQVDSAVSINIGSVRMTERFCAAQPPSPEAFEAAKKEINRKLARSLPPFFAGRQQVFGVAGTLTTIAQVCLGDRHFDAAKVQGYRLEYDAVHELLDRLRAMKLNEIVALGIPEGRADVFTMGVLILHQFMRMLGVGSLTVSIQGLRYGVAQQELQKLLMLRNRT fold5_WT_idx012319 test +pyruvate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MISASRAAAARLVGAAASRGPTAARHQDSWNGLSHEAFRLVSRRDYASEAIKGAVVGIDLGTTNSCVAVMEGKQAKVLENAEGARTTPSVVAFTADGERLVGMPAKRQAVTNPNNTFYATKRLIGRRYDDPEVQKDIKNVPFKIVRASNGDAWVEAHGKLYSPSQIGAFVLMKMKETAENYLGHTAKNAVITVPAYFNDSQRQATKDAGQISGLNVLRVINEPTAAALAYGLDKSEDKVIAVYDLGGGTFDISILEIQKGVFEVKSTNGDTFLGGEDFDQALLRHIVKEFKRETGVDLTKDNMALQRVREAAEKAKCELSSSVQTDINLPYLTMDSSGPKHLNMKLTRAQFEGIVTDLIRRTIAPCQKAMQDAEVSKSDIGEVILVGGMTRMPKVQQTVQDLFGRAPSKAVNPDEAVAIGAAIQGGVLAGDVTDVLLLDVTPLSLGIETLGGVFTKLINRNTTIPTKKSQVFSTAADGQTQVEIKVCQGEREMAGDNKLLGQFTLIGIPPAPRGVPQIEVTFDIDANGIVHVSAKDKGTGREQQIVIQSSGGLSKDDIENMVKNAEKYAEEDRRKKERVEAVNMAEGIIHDTETKMEEFKDQLPADECNKLKEEISKMRELLARKDSETGENIRQAASSLQQASLKLFEMAYKKMASEREGSGSSGTGEQKEDQKEEKQ fold5_WT_idx012488 test +l-lysine O=C([O-])Cc1c[nH]c2ccccc12 MEFKKNQTPTWPPTTEEKEESGFIDREVKGQPSTERNKKIKQRYLDARLMLDPEFSILFTKKWRECDGQPVLIRHAKAYAYALENVTPSILPDELIVMQKTRYTRGAPVHLQYSQQFYPIMLSHAESLEDKKIYDIGMGGGRKHVEIKGLKQCGIYAIKDEDVQPLLDACNYWKGKCIDESAEKFINENMPDAETFNNGYKVNMWPLSVVSIMEGRWVPAYDIIVERGLEDVINECKEHIANTLPTTYDVAEKILFWRASIISCEAVINWAKNYAKKAREDADTETDITRKKELLNIAEMLEWVPAKPARNFMEALQSAWIGHIAVGQDCSVVGLSPGRWGQLLYPYYKKDLEKGKLTRAQVIEAMEQIRIKFSGNEYIAPRAWSAMASGNAYQHLVVGGVNKNGLPAENDLEFDILQAGINMQTIQPTLGVQVSSKTSNKLMMKAAECCKSGGGYPAFFNNDVSIQHLLIDESEEDITLEDARDVAIAGCVEIGTQGTSHGITHPAFFNEPKILEIVLNDGVDPRTNVRCYDPLGEIDSYEKLWDAWCKVESKYLKFYMDSWNYTVQMRREINPLVFSSVLMKDCIKTGRPMDENGCRYNKSVTLLNSGMVNVANSFAAIKKCVFEENLFTMDELKQSLKENFGYEKSDNRTSMLEQKRIDMKWAKIHKLCLDAPKFGNDDDYVDSIFVDLWQHYKDVVSKQTTYLGYHWVPAALSISSHGPFGRVCGATPDGRLAGVTLTDGILSATPGTDVNGPIALLNSGIKLDCTDMRSVQLNMKFHPNAVKGTEGSHHLVDLIRGYFSKGGYHIQFNIVDSKMLRDAQAHPENYRDLIVRVAGFSAYWVELGKPIQDEIIARTEYGTSV fold5_WT_idx012581 test +2-phenylethylamine N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O MTPEQFRQYGHQLIDLIADYRQTVGERPVMAQVEPGYLKAALPATAPQQGEPFAAILDDVNNLVMPGLSHWQHPDFYGYFPSNGTLSSVLGDFLSTGLGVLGLSWQSSPALSELEETTLDWLRQLLGLSGQWSGVIQDTASTSTLVALISARERATDYALVRGGLQAEPKPLIVYVSAHAHSSVDKAALLAGFGRDNIRLIPTDERYALRPEALQAAIEQDLAAGNQPCAVVATTGTTTTTALDPLRPVGEIAQANGLWLHVDSAMAGSAMILPECRWMWDGIELADSVVVNAHKWLGVAFDCSIYYVRDPQHLIRVMSTNPSYLQSAVDGEVKNLRDWGIPLGRRFRALKLWFMLRSEGVDALQARLRRDLDNAQWLAGQVEAAAEWEVLAPVQLQTLCIRHRPAGLEGEALDAHTKGWAERLNASGAAYVTPATLDGRWMVRVSIGALPTERGDVQRLWARLQDVIKG fold5_WT_idx012620 test +norepinephrine C[C@@](O)(CCOP(=O)(O)OP(=O)(O)O)CC(=O)O MAAGKNWVLTVTAQTPTNIAVIKYWGKRDEDLILPINDSISVTLDPDHLCTTTSVAVSPAFTHDRMWLNGKEVPLSGVRYQNCLKELRSLANDVEEEEKGIKISKKDWEKLHVHIVSYNNFPTAAGLASSAAGLACLVFSLAKLMNVKEDNSRLSAIARQGSGSACRSLYGGFVKWIMGKEENGSDSIAVQLADEKHWDDLVIIIVVVSSRQKETSSTSGMRETVETSALIQHRAKEVVPKRIIQMEEATKNRDFPAFSRLACADSNQFHAVCLDTLPPIFYMKDTSHRIISCVEKWNRFEGTPQVAYTFDAGPNAVLISHNRKTAAQLLQRLLFYFPPQSEADLNSYVIGDKSILQDAGIQDLKDIEALSPPPEIEDNIPSQKYRGDVSYFICTRPGRGPVVLSDESRSLINPETGLPK fold5_WT_idx012628 test +nadph C=C(OP(=O)(O)O)C(=O)O MSLSESLAKYGITGATNIVHNPSHEELFAAETQASLEGFEKGTVTEMGAVNVMTGVYTGRSPKDKFIVKNEASKEIWWTSDEFKNDNKPVTEEAWAQLKALAGKELSNKPLYVVDLFCGANENTRLKIRFVMEVAWQAHFVTNMFIRPTEEELKGFEPDFVVLNASKAKVENFKELGLNSETAVVFNLAEKMQIILNTWYGGEMKKGMFSMMNFYLPLQGIAAMHCSANTDLEGKNTAIFFGLSGTGKTTLSTDPKRLLIGDDEHGWDDDGVFNFEGGCYAKVINLSKENEPDIWGAIKRNALLENVTVDANGKVDFADKSVTENTRVSYPIFHIKNIVKPVSKAPAAKRVIFLSADAFGVLPPVSILSKEQTKYYFLSGFTAKLAGTERGITEPTPTFSSCFGAAFLTLPPTKYAEVLVKRMEASGAKAYLVNTGWNGTGKRISIKDTRGIIDAILDGSIDTANTATIPYFNFTVPTELKGVDTKILDPRNTYADASEWEVKAKDLAERFQKNFKKFESLGGDLVKAGPQL fold5_WT_idx012729 test +5,10-methenyltetrahydrofolate O=Cc1ccccc1 MRNPGASFLIKHFLVLSLFLCAGTAHNPPEIVRHIVFNRYKSQLSQKQIDQIIADYGNLQNIAPEMKEWKWGTDLGPAVEDRADGFTHAYESTFHSVADFLNFFYSPPALEFAKEFFPACEKIVVLNYIINETFPYTWALPNKYVVT fold5_WT_idx012783 test +nadph C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O MHADLAATTSREDFRLLAAEHRVVPVTRKVLADSETPLSAYRKLAANRPGTFLLESAENGRSWSRWSFIGAGAPTALTVREGQAVWLGAVPKDAPTGGDPLRALQVTLELLATADRQSEPGLPPLSGGMVGFFAYDMVRRLERLPERAVDDLCLPDMLLLLATDVAAVDHHEGTITLIANAVNWNGTDERVDWAYDDAVARLDVMTAALGQPLPSTVATFSRPEPRHRAQRTVEEYGAIVEYLVDQIAAGEAFQVVPSQRFEMDTDVDPIDVYRILRVTNPSPYMYLLQVPNSDGAVDFSIVGSSPEALVTVHEGWATTHPIAGTRWRGRTDDEDVLLEKELLADDKERAEHLMLVDLGRNDLGRVCTPGTVRVEDYSHIERYSHVMHLVSTVTGKLGEGRTALDAVTACFPAGTLSGAPKVRAMELIEEVEKTRRGLYGGVVGYLDFAGNADFAIAIRTALMRNGTAYVQAGGGVVADSNGSYEYNEARNKARAVLNAIAAAETLAAPGANRSGC fold5_WT_idx012850 test +4-nitrotoluene O=C=O MAPLCPSPWLPLLIPAPAPGLTVQLLLSLLLLVPVHPQRLPRMQEDSPLGGGSSGEDDPLGEEDLPSEEDSPREEDPPGEEDLPGEEDLPGEEDLPEVKPKSEEEGSLKLEDLPTVEAPGDPQEPQNNAHRDKEGDDQSHWRYGGDPPWPRVSPACAGRFQSPVDIRPQLAAFCPALRPLELLGFQLPPLPELRLRNNGHSVQLTLPPGLEMALGPGREYRALQLHLHWGAAGRPGSEHTVEGHRFPAEIHVVHLSTAFARVDEALGRPGGLAVLAAFLEEGPEENSAYEQLLSRLEEIAEEGSETQVPGLDISALLPSDFSRYFQYEGSLTTPPCAQGVIWTVFNQTVMLSAKQLHTLSDTLWGPGDSRLQLNFRATQPLNGRVIEASFPAGVDSSPRAAEPVQLNSCLAAGDILALVFGLLFAVTSVAFLVQMRRQHRRGTKGGVSYRPAEVAETGA fold5_WT_idx012897 test +nadph O=C1C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]1O MKPVIVKNVRIGEGNPKIVVPIVAPTAEDILAEATASQTLDCDLVEWRLDYYENVADFSDVCNLSQQVMERLGQKPLLLTFRTQKEGGEMAFSEENYFALYHELVKKGALDLLDIELFANPLAADTLIHEAKKAGIKIVLCNHDFQKTPSQEEIVARLRQMQMRQADICKIAVMPQDATDVLTLLSATNEMYTHYASVPIVTMSMGQLGMISRVTGQLFGSALTFGSAQQASAPGQLSVQVLRNYLKTFEQNK fold5_WT_idx012914 test +5,5'-dithio-bis(2-nitrobenzoic acid) CC(=O)C=O MTVQTSKNPQVDIAEDNAFFPSEYSLSQYTSPVSDLDGVDYPKPYRGKHKILVIAADERYLPTDNGKLFSTGNHPIETLLPLYHLHAAGFEFEVATISGLMTKFEYWAMPHKDEKVMPFFEQHKSLFRNPKKLADVVASLNADSEYAAIFVPGGHGALIGLPESQDVAAALQWAIKNDRFVISLCHGPAAFLALRHGDNPLNGYSICAFPDAADKQTPEIGYMPGHLTWYFGEELKKMGMNIINDDITGRVHKDRKLLTGDSPFAANALGKLAAQEMLAAYAG fold5_WT_idx012957 test +hydrogen peroxide CC=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MAQTFELELPEFEYLTYRVEDGMGIVTISRPQALNALNQDLLIELASVTEVITQDPEVKVAIFTGEGKAFVAGADIAQIASLQDVFAAREFAIMGQSVFNEIAALPVPSIAAINGYALGGGLELALACDLRVASRNAKLGLPEVGLGIIPGFGGTQRLPRLVGRGRALDLIFTGRHVPAEEALGLGLVNRVGEDALQTAKELAAAILKNGPVALALAKEAVGRGENLDLQEALEVEADLFGLACATQDMREGTRAFLEKRPAQFKGE fold5_WT_idx012968 test +glutathione c1ccc2[nH]ccc2c1 MFEKGSLIPYLTAGDPSVEKTLEFLLAVEEFAGLIELGIPFSDPMADGKTIQESHYRALRNGFKLDDTFRILREFRRHSSTPVILMTYYNPVFRTGVKKFLGEAKASGADGILVVDLPVSHAGEFLDAAKEEGLKTVFLAAPNTPDERLREIDKASTGFVYLISLYGTTGARDRLPETAFEFVRRARKICNNKLAVGFGVSRREQVEELLKAGADGVVVGSALIELISRSENPVEELRRKVAELSGYSRAL fold5_WT_idx012997 test +sulfite N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2[nH]1 MSQTRKKAIITGISGQDGAYLTKLLLDKGYEVTGTYRRTSSVNFWRIAELGVDTHPNLTLVEHDLTDAGSSLRLLERTQPDELYNLAAQSFVGVSFDQPATTAEVTGIGPLNLLEAIRVVSPKTRFYQASTSEMFGKVQAIPQTETTAFYPRSPYGVAKLYAHWMTVNYRESYGLFGSSGILFNHESPLRGREFVTRKITDTVAKIRLGKATKLELGNLDAKRDWGFALEYVEGMWRMLQADEPDTYVLATNRTETVRDFVRMAFAAAGYQIEWTGKGEQERGLDASTGNVLVEVNPKFYRPAEVDLLIGCADKAKSKLGWAPKTTLEQLCQMMVEADLTRNQHHDTF fold5_WT_idx013013 test +sulfite N[C@H](CCC(=O)O)C(=O)O MTISFLLRSCLRSAVRSLPKAALIRNTSSMTEGLQPASVVVLPRSLAPAFESFCQGNRGPLPLLGQSEAVKTLPQLSAVSDIRTICPQLQKYKFGTCTGILTSLEEHSEQLKEMVTFIIDCSFSIEEALEQAGIPRRDLTGPSHAGAYKTTVPCATIAGFCCPLVVTMRPIPKDKLERLLQATHAIRGQQGQPIHIGDPGLLGIEALSKPDYGSYVECRPEDVPVFWPSPLTSLEAVISCKAPLAFASPPGCMVMVPKDTASSASCLTPEMVPEVHAISKDPLHYSIVSAPAAQKVRELESTIAVDPGNRGIGHLLLKDELLQAALSLSHARSVLVTTGFPTHFNHEPPEETDGPPGAIALAAFLQALGKETAMVVDQRALNLHMRIVEDAIRQGVLKTPIPILTYQGRSMEDARAFLCKDGDPKSPRFDHLVAIERAGRAADGNYYNARKMNIKHLVDPIDDIFLAAQKIPGISSTGVGDGGNELGMGKVKAAVKKHIRNGDVIACDVEADFAVIAGVSNWGGYALACALYILNSCQVHERYLRRATGPSRRAGEQSWIQALPSVAKEEKMLGILVENQVRSGVSGIVGMEVDGLPFHDVHAEMIRKLVGATTVHM fold5_WT_idx013015 test +dtdp-3-amino-3,4,6-trideoxy-alpha-d-glucose N[C@@H](CCOP(=O)(O)O)C(=O)O MTVPPTATHQPWPGVIAAYRDRLPVGDDWTPVTLLEGGTPLIAATNLSKQTGCTIHLKVEGLNPTGSFKDRGMTMAVTDALAHGQRAVLCASTGNTSASAAAYAARAGITCAVLIPQGKIAMGKLAQAVMHGAKIIQIDGNFDDCLELARKMAADFPTISLVNSVNPVRIEGQKTAAFEIVDVLGTAPDVHALPVGNAGNITAYWKGYTEYHQLGLIDKLPRMLGTQAAGAAPLVLGEPVSHPETIATAIRIGSPASWTSAVEAQQQSKGRFLAASDEEILAAYHLVARVEGVFVEPASAASIAGLLKAIDDGWVARGSTVVCTVTGNGLKDPDTALKDMPSVSPVPVDPVAVVEKLGLA fold5_WT_idx013090 test +(r)-reticuline CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O MTDPAVTPLAFSIPQLYCPFPTAIHPEVDTLTRAGMDFMTHHGFCNTEADRLVVANIDAGAIVARWYPNPDFPVDRLQMVTDFLYLYFLIDDLRFEVINSDTGLAGPIALFAQHLDLWEYPQAHRREELDLFHQAIHDLASRMAELTTPTKAARMRRSINGWFLALLREIALFNDDHAVMAEEYLPIRVVTVASRLMIDVNGFICPAEVPGDEWYSLKVQAAAEAAMSVCLYDNELYSAGKEQWLKSRATAHDRRPRNLVALIQAQTGGSTEHALQEVAEYRNRTVCLYLNLRSQLEKTASPALLAYLSVLDGVISGNLDAHATSSRYHNPDGHHPHAIAFTPLRTTDECSARAHTPIAPPIAWWWEQLDQ fold5_WT_idx013120 test +s-adenosyl-l-methionine O=C(CO)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MPSTGSTPILAHDVKSPHRGSLALDGGKTGYRVTVHREDRYEIIIGRGTLARLGELLRPVMAANEADSAVIITDNHVGPLYAELVTKRISATGAPVQCIVIPAGEPSKSIAQAHRLWDELRSRSVRRRTFLVALGGGVLCDLVGFVATTYLRGIPYVNVATSLMGQVDGAIGGKVGVDHSTGKNLIGGFYHPDLVVIDPSCLATLPLAEVINGLAEAVKVALIGTPGLFEQLERLPMSTAWPLDQAAPERLIEGLGPIIPAAIGKKLELLAPDPFEQDLRRLLNLGHSVGHGLEAATHFVRYRHGEAVAIGTATVTAISTGLGLTSVDTLRRILRLLQKLRLPVTVPDDLREVVWQHLETARLVRNGRLLLVMPTAIDHSVIIDDITRGQYDAACQLVAQEAPACG fold5_WT_idx013125 test +salicoyl-coa N[C@@H](CCSC[C@H](N)C(=O)O)C(=O)O MPIKRLDTVVVNTGSQNDQHSASVPPVYLSTTFKVDLNNEDAQNYDYSRSGNPTRSVLQHQIGKLYRVPQENVLAVSSGMTTLDVILRGLVLLNGTDNHTPTIIAGDDLYGGTQRLLNFFKQQSHAVSVHVDTSDFEKFKTVFQSLDKVDCVLLESPTNPLCKVVDIPRILRFVKCISPDTTVVVDNTMMSGLNCNPLQLNPGCDVVYESATKYLNGHHDLMGGVIISKTPEIASKLYFVINSTGAGLSPMDSWLLVRGLKTLGVRLYQQQRNAMILAHWLENSCGFKPTRTNKATKTRFVGLRSNPDFKLHKSFNNGPGAVLSFETGSFEHSKRLVSSKKLSIWAVTVSFGCVNSLLSMPCKMSHASIDPELRKERDFPEDLVRLCCGIENIVDLKKDLLAAMVDADIIEVRENGKYLFNKLNKNLAVNTTIDDLHKPLSIYEEFYNQDLIRKDSELNIKSSKL fold5_WT_idx013291 test +cinnamyl alcohol C[N+](C)(C)[C@@H](Cc1cnc(S(=O)C[C@H](N)C(=O)O)[nH]1)C(=O)O MMLAQQWRDARPKVAGLHLDSGACSRQSFAVIDATTAHARHEAEVGGYVAAEAATPALDAGRAAVASLIGFAASDVVYTSGSNHAIDLLLSSWPGKRTLACLPGEYGPNLSAMAANGFQVRALPVDDDGRVLVDEASHELSAHPVALVHLTALASHRGIAQPAAELVEACHNAGIPVVIDAAQALGHLDCNVGADAVYSSSRKWLAGPRGVGVLAVRPELAERLQPRIPPSDWPIPMSVLEKLELGEHNAAARVGFSVAVGEHLAAGPTAVRERLAEVGRLSRQVLAEVDGWRVVEPVDQPTAITTLESTDGADPASVRSWLIAERGIVTTACELARAPFEMRTPVLRISPHVDVTVDELEQFAAALREAP fold5_WT_idx013322 test +isoniazid OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O MGVPLKKNKLNYSDLNNAFESELHAIADWWVDNTVDEIHGGFVGEMSVDNKVNATADKGIILNTRILWFFSEAALFTGNKRYAQMAERAYYYIVDHFLDTEHGGVFWALDYRGNVVNNRKQVYAQAFAIYGLSAYYRLTKQADVLAQAHAIFELTEANAQDENHQGYLEAFSNTWGRLDDMRLSEKDLNSPKSMNTHLHILEAYTALHIAAPSPKVSAAIKHCLELFDRYIINKANWHLRMFQDMDWEDVSASYSYGHDIECSWLMWEAVESLESEELHAHYKPAVIALAETCLEQGIGRYNEVLDAYNFETQTLVDERVWWVQAEALVGFLNAYHLAGEQRYLDAALNVWEFINSYQKDSVGGEWHWLSRLDLPHTGDCKMGPWKAPYHNGRAMMESIKLVQRIFGNNE fold5_WT_idx013453 test +lauroyl-coa OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O MGVPLKKNKLNYSDLNNAFESELHAIADWWVDNTVDEIHGGFVGEMSVDNKVNATADKGIILNTRILWFFSEAALFTGNKRYAQMAERAYYYIVDHFLDTEHGGVFWALDYRGNVVNNRKQVYAQAFAIYGLSAYYRLTKQADVLAQAHAIFELTEANAQDENHQGYLEAFSNTWGRLDDMRLSEKDLNSPKSMNTHLHILEAYTALHIAAPSPKVSAAIKHCLELFDRYIINKANWHLRMFQDMDWEDVSASYSYGHDIECSWLMWEAVESLESEELHAHYKPAVIALAETCLEQGIGRYNEVLDAYNFETQTLVDERVWWVQAEALVGFLNAYHLAGEQRYLDAALNVWEFINSYQKDSVGGEWHWLSRLDLPHTGDCKMGPWKAPYHNGRAMMESIKLVQRIFGNNE fold5_WT_idx013475 test +l-gln-l-glu OC1OC[C@H](O)[C@H](O)[C@H]1O MTKLSFIEQGLRVLDIERQALFDIKQYVDDNFHQACQLMYDCSGRIIIIGMGKSGHIGHKIAATLASTGSPAFFVHPGEASHGDLGMITKNDVVMLISNSGETSEVLNIIPVLKRLGAKIISMTGNTQSTMATLANVHVCIKVEKEACSLGLAPTASTTATLAMGDAMAVALLEARGFTADDFALSHPGGSLGKRLLLTLKDVMHSGVNTPIITTSQTIKDALIEMTAKGLGMTAIVDDNQQLAGLFTDGDLRRILEQRVDIHTTSIDAVMTKSCTTATQDMLAAQALNIMEHKRINGLIIINEHNQPIGALNMQDLLKAGVL fold5_WT_idx013620 test +d-glycerate N[C@@H](Cc1ccc(O)cc1)C(=O)O MGDAPSPEEKLHLITRNLQEVLGEEKLKEILKERELKVYWGTATTGKPHVAYFVPMSKIADFLKAGCEVTILFADLHAYLDNMKAPWELLELRTSYYENVIKAMLESIGVPLEKLKFIKGTDYQLSKEYTLDVYRLSSVVTQHDAKKAGAEVVKQVEHPLLSGLLYPGLQALDEEYLKVDAQFGGVDQRKIFTFAEKYLPALGYSKRVHLMNPMVPGLTGSKMSSSEEESKIDLLDRKEDVKKKLKKAFCEPGNVENNGVLSFIKHVLFPLKSEFVILRDEKWGGNKTYTVYLELEKDFAAEVVHPGDLKNSVEVALNKLLDPIREKFNTPALKKLASAAYPDPPKQKPTAKGPAKNSEPEEIIPSRLDIRVGKIVSVEKHPDADSLYVEKIDVGEAEPRTVVSGLVQFVPKEELQDRLVVVLCNLKPQKMRGVDSQGMLLCASIEGVSRQVEPLDPPEGSAPGERVFVKGYEKGQPDEELKPKKKVFEKLQADFRISEECIAQWKQTNFMTKLGCISCKSLKGGNIS fold5_WT_idx013778 test +5-phospho-alpha-d-ribose 1-diphosphate O=C([O-])CCC(=O)[O-] MNKGENMNLEMWVQNISATFPWYAQLLRDKQADLSRLESLPLITEELLTQHYYHAENSFPGEHHSYLTSGTTSGKRKRIFYSDNDQRIYLQQRMDIIRDFCGEGHTRACADLGTGHAAATAGEIFQAMGCDVELIDFTRPIEQHIEVLNRFKPDIFFTMPMILDSLIATGKLDFQPKRIILLGDVASLNWQNKVADYFHIQPAQVLDLFGSIEIGSIAFYNHAQKRYQFDSYVRPEVVPVQSLYPGAKYGGDGGILLLTSFAREYFPAVRFVTNDLIEGFAQENVGGRTVYTYQRCLGRFAGEFKHGEKINLSDISDALANNLPYHKYDLADHEGGLVIRIAAKSIPTEVIEAIKHDLLARNPDIAQMISSGLVGDIRIQCVDAQEITGNVSKRRY fold5_WT_idx014100 test +5,10-dihydrophenazine 1-carboxylate N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MGKRMVVVGGVAGGASAAAKAKRENPELEVVVYEKSGWVSYGACGLPYVLSGEIPRLERLVARTPEEFRKQGVLVHTRHEVVDVDYELRTLTVHDHAEGRTFQDRFDHLVLATGARPSLPPIPGTEQEGVYTLRTMEDGERLLKALPQARRAAILGAGYIGLEAAEAFRKRGLQVTLLEAKDRPLPHWDPEVGALLKEELERHGVEVWTGVKVEAFRGMGRVEAVETSEGVVPADLVLLATGIRPNTELAQAMGVALGPTGAIATDERMRTNLEGVYAAGDVAESFHRVLKRPYWLPLGDVANKHGRTAGSVIAGREARFLGVVGTAIFKAFDLAVATTGLSLEGALKEGFWAKKVFIQSRDGAHYYPGSGPLWVELVYEEGTGRLLGGAVVARGHGALRIDVLAALLHREGSVEDLLALDLAYAPPFSPVWDPLLIAAQQAR fold5_WT_idx014149 test +l-tryptophan COC1=C(OC)C(=O)C(CC=C(C)C)=C(C)C1=O MLVKFRKCGQANIFRSISNVRKIYNVAKNNLKNNKDIERKEKIIILGSGWGGFNFLLNIDFKKYDVTLISPRNYFTFTPLLPCLCSGTLSVNVCTESIRNFLRKKNGYCGNYLQLECTDVFYEDKYINCIDIENNKVKLFYDYLIIAVGAKTNTFNINGVDKYAYFVKDIDDALKIRKKFLDILEKCTLPNISNEEKKKMLHVAVVGGGPTGVEVTAEFADFINKEVKINYKDIFNFISISIIEGGNNLLPTFTQNISDFTKENFHNLNINVLTNYYVIDVDKHSFHIQSSLNKNEKKKLSYGLLIWASGLAQTTLIQKFLKTIPVQANNAILKVDEKLRVIGIPSNNIYAIGDCKKIQPKLLHEHTNEIIKILTGNKLTSEALKLKQSELTKTFPQLSISKWDYEKNKKGEMTPQQFHDYLFEIDKNYKSPTPTAQNAKQEAYYLSNVFNNFIHTNQKFNIPSFIEKWKGSLAYIGNHQVVADLPYYELKGGRFSSTFWKVVYIQLLLSWKSRFHFFIDFIKTKWYGRPFIK fold5_WT_idx014150 test +validamine 7-phosphate O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1 MVKDTYISSASKTPPMERTVRVTGMTCAMCVKSIETAVGSLEGVEEVRVNLATETAFIRFDEKRIDFETIKRVIEDLGYGVVDEQAAVSAEVEHLSRMKRKLYVAAFAGVLLLFLAHFISLPYEDFVQLLIALPAIFYSGSSIFKAAFSALRRRTLNMDVMYSMGVGAAFLASVLSTAGVLPREYSFYETSVLLLAFLLLGRTLEARAKSRTGEAIKKLVGLQAKTAVVIRDGKEIAVPVEEVAVGDIVIVRPGEKIPVDGVVVEGESYVDESMISGEPVPVLKSKGDEVFGATINNTGVLKIRATRVGGETLLAQIVKLVEDAMGSKPPIQRLADKVVAYFIPTVLLVAISAFIYWYFIAHAPLLFAFTTLIAVLVVACPCAFGLATPTALTVGMGKGAELGILIKNADALEVAEKVTAVIFDKTGTLTKGKPEVTDLVPLNGDERELLRLAAIAERRSEHPIAEAIVKKALEHGIELGEPEKVEVIAGEGVVADGILVGNKRLMEDFGVAVSNEVELALEKLEREAKTAVIVARNGRVEGIIAVSDTLKESAKPAVQELKRMGIKVGMITGDNWRSAEAISRELNLDLVIAEVLPHQKSEEVKKLQAKEVVAFVGDGINDAPALAQADLGIAVGSGSDVAVESGDIVLIRDDLRDVVAAIQLSRKTMSKIKQNIFWALIYNVILIPAAAGLLYPIFGVVFRPEFAGLAMAMSSVSVVANSLLLRNYVPPIRRGGDSVEKIVLELSGLSCHHCVARVKKALEEAGAKVEKVDLNEAVVAGNKEDVDKYIKAVEAAGYQAKLRS fold5_WT_idx014157 test +2-methyl-1-(2,4,6-trihydroxyphenyl)propan-1-one Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MVKDTYISSASKTPPMERTVRVTGMTCAMCVKSIETAVGSLEGVEEVRVNLATETAFIRFDEKRIDFETIKRVIEDLGYGVVDEQAAVSAEVEHLSRMKRKLYVAAFAGVLLLFLAHFISLPYEDFVQLLIALPAIFYSGSSIFKAAFSALRRRTLNMDVMYSMGVGAAFLASVLSTAGVLPREYSFYETSVLLLAFLLLGRTLEARAKSRTGEAIKKLVGLQAKTAVVIRDGKEIAVPVEEVAVGDIVIVRPGEKIPVDGVVVEGESYVDESMISGEPVPVLKSKGDEVFGATINNTGVLKIRATRVGGETLLAQIVKLVEDAMGSKPPIQRLADKVVAYFIPTVLLVAISAFIYWYFIAHAPLLFAFTTLIAVLVVACPCAFGLATPTALTVGMGKGAELGILIKNADALEVAEKVTAVIFDKTGTLTKGKPEVTDLVPLNGDERELLRLAAIAERRSEHPIAEAIVKKALEHGIELGEPEKVEVIAGEGVVADGILVGNKRLMEDFGVAVSNEVELALEKLEREAKTAVIVARNGRVEGIIAVSDTLKESAKPAVQELKRMGIKVGMITGDNWRSAEAISRELNLDLVIAEVLPHQKSEEVKKLQAKEVVAFVGDGINDAPALAQADLGIAVGSGSDVAVESGDIVLIRDDLRDVVAAIQLSRKTMSKIKQNIFWALIYNVILIPAAAGLLYPIFGVVFRPEFAGLAMAMSSVSVVANSLLLRNYVPPIRRGGDSVEKIVLELSGLSCHHCVARVKKALEEAGAKVEKVDLNEAVVAGNKEDVDKYIKAVEAAGYQAKLRS fold5_WT_idx014158 test diff --git a/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold5_seqid_leq_60/evaluation/comparison_truth.csv b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold5_seqid_leq_60/evaluation/comparison_truth.csv new file mode 100644 index 00000000..e69de29b diff --git a/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold5_seqid_leq_60/evaluation/summary_metrics.csv b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold5_seqid_leq_60/evaluation/summary_metrics.csv new file mode 100644 index 00000000..e69de29b diff --git a/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold5_seqid_leq_60/evaluation/summary_metrics.txt b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold5_seqid_leq_60/evaluation/summary_metrics.txt new file mode 100644 index 00000000..e69de29b diff --git a/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold5_seqid_leq_60/predictions/catpred_standardized.csv b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold5_seqid_leq_60/predictions/catpred_standardized.csv new file mode 100644 index 00000000..e69de29b diff --git a/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold5_seqid_leq_60/predictions/dlkcat_output.tsv b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold5_seqid_leq_60/predictions/dlkcat_output.tsv new file mode 100644 index 00000000..e69de29b diff --git a/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold5_seqid_leq_60/predictions/dlkcat_standardized.csv b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold5_seqid_leq_60/predictions/dlkcat_standardized.csv new file mode 100644 index 00000000..e69de29b diff --git a/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold5_seqid_leq_60/predictions/realkcat_standardized.csv 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a/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold5_seqid_leq_80/set_metadata.json b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold5_seqid_leq_80/set_metadata.json new file mode 100644 index 00000000..2fbbe411 --- /dev/null +++ b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold5_seqid_leq_80/set_metadata.json @@ -0,0 +1,12 @@ +{ + "set_name": "fold5_seqid_leq_80", + "comparison_group": "fold5_seqid", + "fold": 5, + "sheet_name": "leq_80", + "seqid_threshold": 80, + "n_rows": 259, + "n_unique_sequences": 245, + "truth_csv": "/lustre/work/ssbio/aosinuga2/Python_work/CatPred_DLKcat_Benchmark/runs/manuscript_kcat_suite/sets/fold5_seqid_leq_80/truth_standardized.csv", + "catpred_input_csv": "/lustre/work/ssbio/aosinuga2/Python_work/CatPred_DLKcat_Benchmark/runs/manuscript_kcat_suite/sets/fold5_seqid_leq_80/catpred_input.csv", + "dlkcat_input_tsv": "/lustre/work/ssbio/aosinuga2/Python_work/CatPred_DLKcat_Benchmark/runs/manuscript_kcat_suite/sets/fold5_seqid_leq_80/dlkcat_input.tsv" +} diff --git a/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold5_seqid_leq_80/truth_standardized.csv b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold5_seqid_leq_80/truth_standardized.csv new file mode 100644 index 00000000..eec144d6 --- /dev/null +++ b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold5_seqid_leq_80/truth_standardized.csv @@ -0,0 +1,260 @@ +pair_id,split,parameter,embedding,fold,set_name,comparison_group,sheet_name,seqid_threshold,source_partition,original_df_idx,ecnumber,organism,substrate_name,smiles,sequence,sequence_id,true_value,true_log10,true_unit,enzyme_type,assay_source,mutant_sites +fold5_WT_idx000351,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,351,1.1.1.1,Equus caballus,nad+,CC(C)=CCC/C(C)=C/CO,MAKSPETEHPVKALGWAATDNSGTFSPFNFSRRATGERDVQFRVLYCGVCHSDLHMVKNEWGVTHYPIVPGHEIVGIVTEVGSKVEKVKIGDKVGVGVLVGSCRQCDQCSNDLENYCYKQILTYGAPYLDGTIARGGYSDIMVADEHFIIRWPENFPLDAGAPLLCAGITTYSPLKYFGLDKPGLRVGVNGLGGLGHVAVKFAKAFGTKVTVISTSLSKKEEAMQHLGVDEFVVSTDPQQMQAAVGTLDGIIDTVSAPHPIVPLLSLLKPHGKLIVVGLPDKPLQLPVFPLIQGRRTIAGSGIGGLKETQEMIDFAAKNNIVADVEVIPIDYINTAMDRLLKSDVKYRFVIDVEKSLKPQ,seq_ca0172fc923b8fef,1.0,0.0,s^(-1),wildtype,SABIO, +fold5_WT_idx000353,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,353,1.1.1.1,Equus caballus,nad+,OC/C=C/c1ccccc1,MAKSPETEHPVKALGWAATDNSGTFSPFNFSRRATGERDVQFRVLYCGVCHSDLHMVKNEWGVTHYPIVPGHEIVGIVTEVGSKVEKVKIGDKVGVGVLVGSCRQCDQCSNDLENYCYKQILTYGAPYLDGTIARGGYSDIMVADEHFIIRWPENFPLDAGAPLLCAGITTYSPLKYFGLDKPGLRVGVNGLGGLGHVAVKFAKAFGTKVTVISTSLSKKEEAMQHLGVDEFVVSTDPQQMQAAVGTLDGIIDTVSAPHPIVPLLSLLKPHGKLIVVGLPDKPLQLPVFPLIQGRRTIAGSGIGGLKETQEMIDFAAKNNIVADVEVIPIDYINTAMDRLLKSDVKYRFVIDVEKSLKPQ,seq_ca0172fc923b8fef,1.8,0.25527250510330607,s^(-1),wildtype,SABIO, +fold5_WT_idx000442,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,442,1.1.1.1,Homo sapiens,benzyl alcohol,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MPNKITKEALTFDDVSLIPRKSSVLPSEVSLKTQLTKNISLNIPFLSSAMDTVTESQMAIAIAKEGGIGIIHKNMSIEAQRKEIEKVKTYKFQKTINTNGDTNEQKPEIFTAKQHLEKSDAYKNAEHKEDFPNACKDLNNKLRVGAAVSIDIDTIERVEELVKAHVDILVIDSAHGHSTRIIELIKKIKTKYPNLDLIAGNIVTKEAALDLISVGADCLKVGIGPGSICTTRIVAGVGVPQITAICDVYEACNNTNICIIADGGIRFSGDVVKAIAAGADSVMIGNLFAGTKESPSEEIIYNGKKFKSYVGMGSISAMKRGSKSRYFQLENNEPKKLVPEGIEGMVPYSGKLKDILTQLKGGLMSGMGYLGAATISDLKINSKFVKISHSSLKESHPHDVFSIT,seq_d7bc794e5ba5658a,2.6,0.414973347970818,s^(-1),wildtype,SABIO, +fold5_WT_idx000549,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,549,1.1.1.1,Homo sapiens,nadp+,O=C([O-])C(=O)[C@@H](O)[C@H](O)[C@H](O)CO,MKPSVILYKALPDDLLQRLQEHFTVHQVANLSPQTVEQNAAIFAEAEGLLGSNENVNAALLEKMPKLRATSTISVGYDNFDVDALTARKILLMHTPTVLTETVADTLMALVLSTARRVVEVAERVKAGEWTASIGPDWYGTDVHHKTLGIVGMGRIGMALAQRAHFGFNMPILYNARRHHKEAEERFNARYCDLDTLLQESDFVCLILPLTDETHHLFGAEQFAKMKSSAIFINAGRGPVVDENALIAALQKGEIHAAGLDVFEQEPLSVDSPLLSMANVVAVPHIGSATHETRYGMAACAVDNLIDALQGKVEKNCVNPHVAD,seq_faf1d72315934efb,40.7,1.6095944092252201,s^(-1),wildtype,SABIO, +fold5_WT_idx000633,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,633,1.1.1.10,Mesocricetus auratus,d-erythrose,O=C(O)C(=O)Cc1ccccc1,MKIFAYGIRDDEKPSLEEWKAANPEIEVDYTQELLTPETAKLAEGSDSAVVYQQLDYTRETLTALANVGVTNLSLRNVGTDNIDFDAAREFNFNISNVPVYSPNAIAEHSMLQLSRLLRRTKALDAKIAKRDLRWAPTTGREMRMQTVGVIGTGHIGRVAINILKGFGAKVIAYDKYPNAELQAEGLYVDTLDELYAQADAISLYVPGVPENHHLINADAIAKMKDGVVIMNAARGNLMDIDAIIDGLNSGKISDFGMDVYENEVACSMKIGLVKNSPDAKIADLIARENVMITPHTAFYTTKAVLEMVHQSFDAAVAFAKGEKPAIAVEY,seq_1aa5e315b8e74970,1150.0,3.060697840353612,s^(-1),wildtype,SABIO, +fold5_MD_idx000641,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,MD,641,1.1.1.10,Cavia porcellus,d-threose,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSVGKPLPHDSARAHVTGQARYLDDLPCPANTLHLAFGLSTEASAAITGLDLEPVRESPGVIAVFTAADLPHDNDASPAPSPEPVLATGEVHFVGQPIFLVAATSHRAARIAARKARITYAPRPAILTLDQALAADSRFEGGPVIWARGDVETALAGAAHLAEGCFEIGGQEHFYLEGQAALALPAEGGVVIHCSSQHPSEIQHKVAHALGLAFHDVRVEMRRMGGGFGGKASQGNHLAIACAVAARATGRPCKMRYDRDDDMVITGKRHDFRIRYRIGADASGKLLGADFVHLARCGWSADLSLPVCDRAMLHADGSYFVPALRIESHRLRTNTQSNTAFRGFGGPQGALGMERAIEHLARGMGRDPAELRALNFYDPPERGGLSAPPSPPEPIATKKTQTTHYGQEVADCVLGELVTRLQKSANFTTRRAEIAAWNSTNRTLARGIALSPVKFGISFTLTHLNQAGALVQIYTDGSVALNHGGTEMGQGLHAKMVQVAAAVLGIDPVQVRITATDTSKVPNTSATAASSGADMNGMAVKDACETLRGRLAGFVAAREGCAARDVIFDAGQVQASGKSWRFAEIVAAAYMARISLSATGFYATPKLSWDRLRGQGRPFLYFAYGAAITEVVIDRLTGENRILRTDILHDAGASLNPALDIGQIEGAYVQGAGWLTTEELVWDHCGRLMTHAPSTYKIPAFSDRPRIFNVALWDQPNREETIFRSKAVGEPPFLLGISAFLALHDACAACGPHWPDLQAPATPEAVLAAVRGAEGRA,seq_3e0cb9d363dd6077,4.4,0.6434526764861874,s^(-1),wildtype,SABIO, +fold5_WT_idx000739,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,739,1.1.1.14,Bos taurus,nad+,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MAPKSSTRVPLSVKGPIDCPYEGKEMLNLPQFNRGTAFTAEERDLFNLVGNLPAALQTLQNQVDRAYDQYSSISTALGKNTFLMSLKVQNEVLYFKLLQDHLKEMFSIIYTPTESEAIEHYSRLFRRPEGCFLNINHPEYIERSLAAWGTEEDIDYIIVSDGEEILGIGDQGVGAIGISSAKAVLMTLCAGVHPSRCIPVALDVGTDNEQLLEDELYLGNRHNRVRGGRYDKFVDDFVQCVKKLYPRAVLHFEDFGLPNARRLLDTYRPRLACFNDDVQGTGAVTLAALSSAVRVAGIDFRDLRTVIFGAGTAGTGIADQLRDFLNTQGISKQQVIDHIWLVDKPGLLLKSMHDKLTSAQRPYAASDDRWKEIDTKSLSEIVKKVKPHVLIGCSTKPKAFNEAVLREMAKHVERPIVFPLSNPTRLHEATPAEIFKYTDGKALVATGSPFDPVDGKEIAENNNCFVYPGIGMGSILSRADRVTETMIAAVVKELASLAPSEKDPTGALLPDVADIRDISAKIATAVVLQALEEGTARVEEIEGIKVPRDRDHCLEWVKEQMWQPEYRPLRKV,seq_0b5a4625d97106ec,1.2,0.07918124604762482,s^(-1),wildtype,SABIO, +fold5_WT_idx000750,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,750,1.1.1.14,Ovis aries,l-altritol,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MEKVTNSDLKSSVDGGVVDVYGEDSATIEHNITPWSLSVSSGYSLLRDPRYNKGLAFTEKERDTHYLRGLLPPVVLDQKLQEKRLLNNIRQYQFPLQKYMALTELQERNERLFYKLLIDNVEELLPIVYTPTVGEACQKFGSIFRRPQGLFISLKDKGKILDVLKNWPERNIQVIVVTDGERILGLGDLGCQGMGIPVGKLALYSALGGVRPSACLPVTIDVGTNNEKLLNDEFYIGLRQKRATGQEYSELLNEFMSAVKQNYGEKVLIQFEDFANHNAFELLAKYSDTHLVFNDDIQGTASVVLAGLVSAQKLTNSPLAEHTFLFLGAGEAGTGIAELIALYMSKQMNASVEESRKKIWLVDSKGLIVNSRKDSLQDFKKPWAHEHEPVKDLLGAIKAIKPTVLIGSSGVGRSFTKEVIEAMSSINERPLIMALSNPTTQSECTAEEAYTWSKGRAIFASGSPFDPVEYEGKVFVSTQANNAYIFPGFGLGLVISGAIRVHDDMLLAAAEALAGQVSKENYEKGMIYPSFSSIRKISAQIAANVATKAYELGLAGRLPRPKDIVKCAESSMYSPTYRLYR,seq_a4ec4d89491a9c46,38.7,1.5877109650189114,s^(-1),wildtype,SABIO, +fold5_WT_idx000756,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,756,1.1.1.14,Ovis aries,d-mannitol,O=C=O,MEKVTNSDLKSSVDGGVVDVYGEDSATIEHNITPWSLSVSSGYSLLRDPRYNKGLAFTEKERDTHYLRGLLPPVVLDQKLQEKRLLNNIRQYQFPLQKYMALTELQERNERLFYKLLIDNVEELLPIVYTPTVGEACQKFGSIFRRPQGLFISLKDKGKILDVLKNWPERNIQVIVVTDGERILGLGDLGCQGMGIPVGKLALYSALGGVRPSACLPVTIDVGTNNEKLLNDEFYIGLRQKRATGQEYSELLNEFMSAVKQNYGEKVLIQFEDFANHNAFELLAKYSDTHLVFNDDIQGTASVVLAGLVSAQKLTNSPLAEHTFLFLGAGEAGTGIAELIALYMSKQMNASVEESRKKIWLVDSKGLIVNSRKDSLQDFKKPWAHEHEPVKDLLGAIKAIKPTVLIGSSGVGRSFTKEVIEAMSSINERPLIMALSNPTTQSECTAEEAYTWSKGRAIFASGSPFDPVEYEGKVFVSTQANNAYIFPGFGLGLVISGAIRVHDDMLLAAAEALAGQVSKENYEKGMIYPSFSSIRKISAQIAANVATKAYELGLAGRLPRPKDIVKCAESSMYSPTYRLYR,seq_a4ec4d89491a9c46,16.5,1.2174839442139063,s^(-1),wildtype,SABIO, +fold5_WT_idx000809,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,809,1.1.1.153,Homo sapiens,sepiapterin,O=C(O)CC(C(=O)O)C(O)C(=O)O,MQYEKVKPPENGEKIRYENGKLIVPDNPIIPYFEGDGIGKDVVPAAIRVLDAAADKIGKEVVWFQVYAGEDAYKLYGNYLPDDTLNAIKEFRVALKGPLTTPVGGGYRSLNVTIRQVLDLYANVRPVYYLKGVPSPIKHPEKVNFVIFRENTEDVYAGIEWPRGSEEALKLIRFLKNEFGVTIREDSGIGIKPISEFATKRLVRMAIRYAIENNRKSVTLVHKGNIMKYTEGAFRDWGYEVAKQEFGEYCITEDELWDKYGGKQPEGKIVVKDRIADNMFQQILTRTDEYDVIALPNLNGDYLSDAAAALIGGLGIAPGSNIGDGIGVFEPVHGSAPKYAGQNKVNPTAEILTGALMFEYIGWKDASEMIKKAVEMTISSGIVTYDIHRHMGGTKVGTREFAEAVVENLQSL,seq_284554af144fd2b8,254.6,2.4058583993176366,s^(-1),wildtype,SABIO, +fold5_MD_idx000909,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,MD,909,1.1.1.184,Homo sapiens,nadph,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MATIFSGGSVSPFLFHTNKGTSFTPKAPILHLKRSFSAKSVASVGTEPSLSPAVQTFWKWLQEEGVITAKTPVKASVVTEGLGLVALKDISRNDVILQVPKRLWINPDAVAASEIGRVCSELKPWLSVILFLIRERSREDSVWKHYFGILPQETDSTIYWSEEELQELQGSQLLKTTVSVKEYVKNECLKLEQEIILPNKRLFPDPVTLDDFFWAFGILRSRAFSRLRNENLVVVPMADLINHSAGVTTEDHAYEVKGAAGLFSWDYLFSLKSPLSVKAGQQVYIQYDLNKSNAELALDYGFIEPNENRHAYTLTLEISESDPFFDDKLDVAESNGFAQTAYFDIFYNRTLPPGLLPYLRLVALGGTDAFLLESLFRDTIWGHLELSVSRDNEELLCKAVREACKSALAGYHTTIEQDRELKEGNLDSRLAIAVGIREGEKMVLQQIDGIFEQKELELDQLEYYQERRLKDLGLCGENGDILGDLGKFF,seq_ecfd8d80f011f6af,0.003,-2.5228787452803374,s^(-1),wildtype,SABIO, +fold5_WT_idx001001,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,1001,1.1.1.184,Homo sapiens,menadione,CCCCO,MKKPLRTSLLMLCLATPLAALAAGVDEAAIRATEQAGGEWLSHGRTYAEQRFSPLKQIDASNVRSLGLAWYMDLDNTRGLEATPLFHDGVIYTSMSWSRVIAVDAASGKELWRYDPEVAKVKARTSCCDAVNRGVALWGDKVYVGTLDGRLIALDAKTGKAIWSQQTTDPAKPYSITGAPRVVKGKVIIGNGGAEYGVRGFVSAYDADTGKLAWRFYTVPGDPALPYEHPELREAAKTWQGDQYWKLGGGGTVWDSMAYDPELDLLYVGTGNGSPWNREVRSPGGGDNLYLSSILAIRPDTGKLAWHYQVTPGDSWDFTATQQITLAELNIDGKPRKVLMQAPKNGFFYVLDRTNGKLISAEKFGKVTWAEKVDLATGRPVEAPGVRYEKEPIVMWPSPFGAHNWHSMSFNPGTGLVYIPYQEVPGVYRNEGKDFVTRKAFNTAAGFADATDVPAAVVSGALLAWDPVKQKAAWKVPYPTHWNGGTLSTAGNLVFQGTAAGQMHAYSADKGEALWQFEAQSGIVAAPMTFELAGRQYVAIMAGWGGVATLTGGESMNLPGMKNRSRLLVFALDGKAQLPPPAPAPAKVERVPQPVTAAPEQVQAGKQLYGQFCSVCHGMGTISGGLIPDLRQSSDATREHFQQIVLQGALKPLGMPSFDDSLKPEEVEQIKLYVMSREYEDYMARHKAAP,seq_14e1d378e4acf30b,52.3,1.7185016888672742,s^(-1),wildtype,BRENDA, +fold5_WT_idx001048,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,1048,1.1.1.184,Homo sapiens,menadiol,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MELEKFVDPMPIMKTAIPKKTSKDGDYYEIEMKEFSQKLHRDLNPTRLWGYDGQFPGPTIEVMRGKPARIKWMNNLPDTHFLPIDRSIHHVAHEPEVRTVVHLHGSETTPASDGYPEAWFTKDFAEVGSFFEQETYEYPNDQRAATLWYHDHAMGITRLNVYAGLSGLYIIRDPREEQLNLPKGEFDIPLLIQDRSFNDDGSLFYPAQPANPAPNLPNPSVLPFFVGDTILVNGKVWPYLQVEPRKYRFRILNGSNSRSYQLALDSEAPFYQIASDGGLLRRTVSLQAFDIRPAERIEAIIDFSKFEGQTITLKNNASTDATADVMQFQVVLPLSGEDTSIIPQNLSYIPSLQQNDVKRIRNLKISGTTDEYGRPLLLLNNKLWSDPVEEKPCLGTTEIWSFVNVTNVPHPMHIHLVQFQLLDHRAFNVELYNENGQIELVGPTIPPKINERGWKDTITAPAGQITRVIARFAPFSGYYVWHCHILEHEDYDMMRPFVVIDPKTEKERR,seq_1913344358426518,90.0,1.954242509439325,s^(-1),wildtype,SABIO, +fold5_WT_idx001070,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,1070,1.1.1.188,Bos taurus,nadph,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,GPSTDLVIGNKGFDGGIDSAILR,seq_83de11889cdd5a0d,592.0,2.77232170672292,s^(-1),wildtype,SABIO, +fold5_WT_idx001076,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,1076,1.1.1.193,Escherichia coli,5-amino-6-(5'-phosphoribosylamino)uracil,Oc1ccccc1O,MLAFDFFLQASAGSILPLQALAKADPLEVAEPVTAQILPEGEGTTAMLGFMGSTPGPELRARQGEQFDIDVQNRIEEGSAVHWHGARRDDNMDGVPVMTQDLIEPGDEKEYSFAAPDAATIWYHSHQGSAEQVARGTRGPLIVEMGPPDVDHGDLTVLPDWWIIHEDGVLSDEFTNMSGDAHRGYLGNFARASLSPVEEVAGDDRVRSRVINAATDRIFPLGRQGVDGTVVGLDGMTLVSPRQPSDLTLAPAQRADHIMDATSPDPVGFGLISRDGRYFLPAHDVFGSNTARWPFWIVPLLPNLADEPDAKGHVTLTMGTEDTPLHPLPQAGMMSANIWAFNFLEILPDAPFHSPKRGETHRIQLYNDTGFPHGIHLHGHHFAADGADGSLGFLRDTTLVPAGEQRDLNCVFDNPGRWLVHCHMLGMALGGMDTWVPDAPL,seq_e8627e94f5bb13e2,13.99,1.1458177144918276,s^(-1),wildtype,SABIO, +fold5_WT_idx001177,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,1177,1.1.1.2,Mycobacterium bovis,butanal,OO,MADSRDPASDQMQHWKEQRAAQKADVLTTGAGNPVGDKLNVITVGPRGPLLVQDVVFTDEMAHFDRERIPERVVHAKGAGAFGYFEVTHDITKYSKAKVFEHIGKKTPIAVRFSTVAGESGSADTVRDPRGFAVKFYTEDGNWDLVGNNTPIFFIRDPILFPSFIHSQKRNPQTHLKDPDMVWDFWSLRPESLHQVSFLFSDRGIPDGHRHMNGYGSHTFKLVNANGEAVYCKFHYKTDQGIKNLSVEDAARLSQEDPDYGIRDLFNAIATGKYPSWTFYIQVMTFNQAETFPFNPFDLTKVWPHKDYPLIPVGKLVLNRNPVNYFAEVEQIAFDPSNMPPGIEASPDKMLQGRLFAYPDTHRHRLGPNYLHIPVNCPYRARVANYQRDGPMCMQDNQGGAPNYYPNSFGAPEQQPSALEHSIQYSGEVRRFNTANDDNVTQVRAFYVNVLNEEQRKRLCENIAGHLKDAQIFIQKKAVKNFTEVHPDYGSHIQALLDKYNAEKPKNAIHTFVQSGSHLAAREKANL,seq_21674f408b82abdb,587000.0,5.768638101247615,s^(-1),wildtype,SABIO, +fold5_WT_idx001219,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,1219,1.1.1.205,Homo sapiens,nad+,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MSEFKGCPMGHGAAPQNGDGGDSGDTGNGWHGAQMDFARDMSYGDYLGLDQILSAQHPLSPDHNEMLFIVQHQTTELWMKLMLHELRAARDGVKSDQLQPAFKMLARVSRIMDQLVQAWNVLATMTPPEYSAMRPYLGASSGFQSYQYREIEFILGNKNAAMLRPHAHRPEHLELVETALHTPSMYDEAIRLMARRGFQIDPEVVERDWTQPTQYNASVEAAWLEVYRNPSAHWELYELGEKFVDLEDAFRQWRFRHVTTVERVIGFKRGTGGTEGVSYLRRMLDVVLFPELWKLRTDL,seq_2429e61195e9b14b,22.6,1.354108439147401,s^(-1),wildtype,BRENDA, +fold5_MD_idx001257,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,MD,1257,1.1.1.209,Mus musculus,estrone,CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O,MSWIKEGELSLWERFCANIIKAGPMPKHIAFIMDGNRRYAKECQVERQEGHSQGFNKLAETLRWCLNLGILEVTVYAFSIENFKRSKSEVDGLMDLARQKFSRLMEEKEKLQKHGVCIRVLGDLHLLPLDLQELIAQAVQATKNYNKCFLNVCFAYTSRHEISNAVREMAWGVEQGLLDPSDISESLLDKCLYTNRSPHPDILIRTSGEVRLSDFLLWQTSHSCLVFQPVLWPEYTFWNLFEAILQFQMNHSVLQKARDMYAEERKRQQLERDQATVTEQLLREGLQASGDAQLRRTRLHKLSARREERVQGFLQALELKRADWLARLGTASA,seq_b557cfd328ca3cc9,0.12,-0.9208187539523752,s^(-1),wildtype,SABIO, +fold5_WT_idx001263,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,1263,1.1.1.209,Mus musculus,4-nitroacetophenone,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MLPPVPALADYGISPDHGFLPPEPPLDVLPDPFYARWEWMVSNLQSLLLSRRIRDVVDQMPILSTSYLQSEGEWRRAYVVLGFILHGYVWGGSKPSERIPPQITIPLLEVCKHLELPPVATYAGVCLWNYRSIFPEEAADDVSNLSCLNTFTGSLDEQWFYLISVAIEARGAPSLSLALQAIAAARAGNSLVVTESLQKLAEVIDEVGALLERMYENCDPYVFYHRIRPYLAGSKNMADAGLPHGLLYDDGSTKPEYRQYGGGSNAQSSLIQFWDIALGVEHRPTGETRSETDKDDKEGVTGAPRHGFIHEMRSYMPGPHRRFLEHVSTVANIREYVEARRSDKALCIAYDACLSMLRTLRDKHIQMVSRYIIIPSRDAKGRAPRSSSPRRHAATTNLANTRNSDGKNKKLRGTGGTALIPFLKQARDETGEPAIDAWARRLLSNAPTEASFAALSKVGEHPDGHLQVVGLSGTWAADDSEGGICHW,seq_0a1a2326836f1d2d,0.84,-0.07572071393811836,s^(-1),wildtype,SABIO, +fold5_WT_idx001314,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,1314,1.1.1.21,Homo sapiens,nadph,O=O,MTLSEDTLRAVEATAGLIAAQGIEFTRAFYERMLTKNEELKNIFNLAHQRTLRQPKALLDSLVAYALNIRRINELYELKGKGLPVPPEHWAELQGFFSAAERVANKHTSFGIQPAQYQIVGAHLLATIEDRITKDKDILAEWAKAYQFLADLFIKREEEIYAATEGCKGGWRQTRTFRVEEKTRVNEIICKFRLVPAEEGAGVVEHRPGQYLAIFVRSPEHFQHQQIRQYSIISAPNSAYYEIAVHRDEKGTVSRYLHDYVSTGDLLEVAPPYGDFFLRYLEADEQAPADTQASQEFQMLQSGAINFAAEKTMPIVLISGGIGQTPLLSMLRFLAQKEGKETARPIFWIHAAHNSRVRAFKEEVDAIRETALPSLRVVTFLSEVRATDREGEDYDFAGRINLDRISELTKLEADNANPHYFFVGPTGFMTAVEEQLKTKSVPNSRIHFEMFGPFKASH,seq_22e72b2633f3c68d,116.0,2.0644579892269186,s^(-1),wildtype,SABIO, +fold5_WT_idx001353,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,1353,1.1.1.21,Homo sapiens,nadph,CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,MDPVVVLVLGLCCLLLLSIWKQNSGRGKLPPGPTPFPIIGNILQIDAKDISKSLTKFSECYGPVFTVYLGMKPTVVLHGYEAVKEALVDLGEEFAGRGSVPILEKVSKGLGIAFSNAKTWKEMRRFSLMTLRNFGMGKRSIEDRIQEEARCLVEELRKTNASPCDPTFILGCAPCNVICSVIFHNRFDYKDEEFLKLMESLNENVRILSSPWLQVYNNFPALLDYFPGIHKTLLKNADYIKNFIMEKVKEHQKLLDVNNPRDFIDCFLIKMEQENNLEFTLESLVIAVSDLFGAGTETTSTTLRYSLLLLLKHPEVAARVQEEIERVIGRHRSPCMQDRSRMPYTDAVIHEIQRFIDLLPTNLPHAVTRDVRFRNYFIPKGTDIITSLTSVLHDEKAFPNPKVFDPGHFLDESGNFKKSDYFMPFSAGKRMCVGEGLARMELFLFLTSILQNFKLQSLVEPKDLDITAVVNGFVSVPPSYQLCFIPI,seq_c0177a2a692ec575,0.2,-0.6989700043360187,s^(-1),wildtype,SABIO, +fold5_WT_idx001358,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,1358,1.1.1.21,Homo sapiens,nadph,CCOc1ccc2c(C(F)(F)F)cc(=O)oc2c1,MELSVLLFLALLTGLLLLLVQRHPNTHDRLPPGPRPLPLLGNLLQMDRRGLLKSFLRFREKYGDVFTVHLGPRPVVMLCGVEAIREALVDKAEAFSGRGKIAMVDPFFRGYGVIFANGNRWKVLRRFSVTTMRDFGMGKRSVEERIQEEAQCLIEELRKSKGALMDPTFLFQSITANIICSIVFGKRFHYQDQEFLKMLNLFYQTFSLISSVFGQLFELFSGFLKYFPGAHRQVYKNLQEINAYIGHSVEKHRETLDPSAPKDLIDTYLLHMEKEKSNAHSEFSHQNLNLNTLSLFFAGTETTSTTLRYGFLLMLKYPHVAERVYREIEQVIGPHRPPELHDRAKMPYTEAVIYEIQRFSDLLPMGVPHIVTQHTSFRGYIIPKDTEVFLILSTALHDPHYFEKPDAFNPDHFLDANGALKKTEAFIPFSLGKRICLGEGIARAELFLFFTTILQNFSMASPVAPEDIDLTPQECGVGKIPPTYQIRFLPR,seq_a0f7fcbf3d000745,0.005016667,-2.299584725933025,s^(-1),wildtype,SABIO, +fold5_WT_idx001384,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,1384,1.1.1.21,Homo sapiens,methylglyoxal,CCOc1ccc2ccc(=O)oc2c1,MGDSHVDTSSTVSEAVAEEVSLFSMTDMILFSLIVGLLTYWFLFRKKKEEVPEFTKIQTLTSSVRESSFVEKMKKTGRNIIVFYGSQTGTAEEFANRLSKDAHRYGMRGMSADPEEYDLADLSSLPEIDNALVVFCMATYGEGDPTDNAQDFYDWLQETDVDLSGVKFAVFGLGNKTYEHFNAMGKYVDKRLEQLGAQRIFELGLGDDDGNLEEDFITWREQFWPAVCEHFGVEATGEESSIRQYELVVHTDIDAAKVYMGEMGRLKSYENQKPPFDAKNPFLAAVTTNRKLNQGTERHLMHLELDISDSKIRYESGDHVAVYPANDSALVNQLGKILGADLDVVMSLNNLDEESNKKHPFPCPTSYRTALTYYLDITNPPRTNVLYELAQYASEPSEQELLRKMASSSGEGKELYLSWVVEARRHILAILQDCPSLRPPIDHLCELLPRLQARYYSIASSSKVHPNSVHICAVVVEYETKAGRINKGVATNWLRAKEPAGENGGRALVPMFVRKSQFRLPFKATTPVIMVGPGTGVAPFIGFIQERAWLRQQGKEVGETLLYYGCRRSDEDYLYREELAQFHRDGALTQLNVAFSREQSHKVYVQHLLKQDREHLWKLIEGGAHIYVCGDARNMARDVQNTFYDIVAELGAMEHAQAVDYIKKLMTKGRYSLDVWS,seq_4e097485fc20c28d,0.03,-1.5228787452803376,s^(-1),wildtype,SABIO, +fold5_WT_idx001406,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,1406,1.1.1.21,Sus scrofa,indole-3-acetaldehyde,N=C(N)NCCC[C@H](N)C(=O)O,MEEKEILWNEAKAFIAACYQELGKEEEVKDRLADIKSEIDLTGSYVHTKEELEHGAKMAWRNSNRCIGRLFWNSLNVIDRRDVRTKEEVRDALFHHIETATNNGKIRPTITIFPPEEKGEKQVEIWNHQLIRYAGYESDGERIGDPASCSLTAACEELGWRGERTDFDLLPLIFRMKGDEQPVWYELPRSLVIEVPITHPDIEAFSDLELKWYGVPIISDMKLEVGGIHYNAAPFNGWYMGTEIGARNLADEKRYDKLKKVASVIGIAADYNTDLWKDQALVELNKAVLHSYKKQGVSIVDHHTAASQFKRFEEQEEEAGRKLTGDWTWLIPPISPAATHIFHRSYDNSIVKPNYFYQDKPYE,seq_5f261369c533f3f8,0.001833333,-2.736758644188059,s^(-1),wildtype,SABIO, +fold5_WT_idx001475,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,1475,1.1.1.213,Rattus norvegicus,p-nitrobenzaldehyde,[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+3],MKIRFVFILSVLISGVCCISKNVSRRVANRMTAHSRFLFVHDKYKRNKNFKLKNNKEENNFINLYTVKNPLKCKIVDKINLVRPNSPNEVYHLEINHNGLFKYLEGHTCGIIPYYNELDNNPNNQINKDHNIINTTNHTNHNNIALSHIKKQRCARLYSISSSNNMENLSVAIKIHKYEQTENAPNITNYGYCSGFIKNLKINDDIYLTGAHGYFNLPNDAIQKNTNFIFIATGTGISPYISFLKKLFAYDKNNLYNRNSNYTGYITIYYGVYNEDSILYLNELEYFQKMYPNNINIHYVFSYKQNSDATSFYVQDEIYKRKTEFLNLFNNYKCELYICGHKSIRYKVMDILKSHDQFDEKKKKRVHVEVY,seq_4cecaa903ab4afcd,214.0,2.330413773349191,s^(-1),wildtype,SABIO, +fold5_WT_idx001514,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,1514,1.1.1.213,Homo sapiens,"5alpha-androstane-3,17-dione",N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MASNMLSIANPSLRVYNKGFSEFSGLHTSSLPFGRKGSDDLMAFVSFQTNAVGGKRSSQNGVVEAKLKVAINGFGRIGRNFLRCWHGRKDSPLDVVVINDTGGVKQASHLLKYDSILGTFDADVKTAGDSAISVDGKVIKVVSDRNPVNLPWGDMGIDLVIEGTGVFVDRDGAGKHLQAGAKKVLITAPGKGDIPTYVVGVNEEGYTHADTIISNASCTTNCLAPFVKVLDQKFGIIKGTMTTTHSYTGDQRLLDASHRDLRRARAACLNIVPTSTGAAKAVALVLPNLKGKLNGIALRVPTPNVSVVDLVVQVSKKTFAEEVNAAFRESADNELKGILSVCDEPLVSIDFRCTDVSSTIDSSLTMVMGDDMVKVIAWYDNEWGYSQRVVDLADIVANKWQ,seq_2c12ba09cf6ab06e,61.0,1.7853298350107671,s^(-1),wildtype,SABIO, +fold5_WT_idx001571,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,1571,1.1.1.267,Escherichia coli,1-deoxy-d-xylulose 5-phosphate,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MTKLHFDTAEPVKITLPNGLTYEQPTGLFINNKFMKAQDGKTYPVEDPSTENTVCEVSSATTEDVEYAIECADRAFHDTEWATQDPRERGRLLSKLADELESQIDLVSSIEALDNGKTLALARGDVTIAINCLRDAAAYADKVNGRTINTGDGYMNFTTLEPIGVCGQIIPWNFPIMMLAWKIAPALAMGNVCILKPAAVTPLNALYFASLCKKVGIPAGVVNIVPGPGRTVGAALTNDPRIRKLAFTGSTEVGKSVAVDSSESNLKKITLELGGKSAHLVFDDANIKKTLPNLVNGIFKNAGQICSSGSRIYVQEGIYDELLAAFKAYLETEIKVGNPFDKANFQGAITNRQQFDTIMNYIDIGKKEGAKILTGGEKVGDKGYFIRPTVFYDVNEDMRIVKEEIFGPVVTVAKFKTLEEGVEMANSSEFGLGSGIETESLSTGLKVAKMLKAGTVWINTYNDFDSRVPFGGVKQSGYGREMGEEVYHAYTEVKAVRIKL,seq_3a3cc1b7476b91c7,63.0,1.7993405494535817,s^(-1),wildtype,SABIO, +fold5_WT_idx001645,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,1645,1.1.1.27,Geobacillus stearothermophilus,nadh,N[C@@H](CC1(C(=O)O)C=CC(O)C=C1)C(=O)[O-],MLLHFSPAKPLISPPNLRRNSPTFLISPPRSLRIRAIDAAQIFDYETQLKSEYRKSSALKIAVLGFGNFGQFLSKTLIRHGHDLITHSRSDYSDAANSIGARFFDNPHDLCEQHPDVVLLCTSILSTESVLRSFPFQRLRRSTLFVDVLSVKEFPKALFIKYLPKEFDILCTHPMFGPESGKHSWSGLPFVYDKVRIGDAASRQERCEKFLRIFENEGCKMVEMSCEKHDYYAAGSQFVTHTMGRVLEKYGVESSPINTKGYETLLDLVENTSSDSFELFYGLFMYNPNALEQLERLDMAFESVKKELFGRLHQQYRKQMFGGEVQSPKKTEQKLLNDGGVVPMNDISSSSSSSSSSS,seq_30c67122aa6d5b38,37.3,1.5717088318086876,s^(-1),wildtype,SABIO, +fold5_WT_idx001646,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,1646,1.1.1.27,Geobacillus stearothermophilus,3-hydroxypyruvate,O=C(O)C(=O)CC1(C(=O)O)C=CC(O)C=C1,MLLHFSPAKPLISPPNLRRNSPTFLISPPRSLRIRAIDAAQIFDYETQLKSEYRKSSALKIAVLGFGNFGQFLSKTLIRHGHDLITHSRSDYSDAANSIGARFFDNPHDLCEQHPDVVLLCTSILSTESVLRSFPFQRLRRSTLFVDVLSVKEFPKALFIKYLPKEFDILCTHPMFGPESGKHSWSGLPFVYDKVRIGDAASRQERCEKFLRIFENEGCKMVEMSCEKHDYYAAGSQFVTHTMGRVLEKYGVESSPINTKGYETLLDLVENTSSDSFELFYGLFMYNPNALEQLERLDMAFESVKKELFGRLHQQYRKQMFGGEVQSPKKTEQKLLNDGGVVPMNDISSSSSSSSSSS,seq_30c67122aa6d5b38,3.4,0.5314789170422551,s^(-1),wildtype,SABIO, +fold5_MD_idx001665,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,MD,1665,1.1.1.27,Toxoplasma gondii,pyruvate,N[C@@H](CS)C(=O)O,QKVLGRIQAQVLRSRATNALANVVRHEATSSRTAAKPAATSKEFRERQVRFNIKNEQTEGRPLYLDAQATTPMDPRVLDAMLPYLTNFYGNPHSRTHAYGWETESAVEKAREQVATLIGADPKEIIFTSGATESNNIAVKGVARFYGTKKRHVITTQTEHKCVLDSCRALENEGFKVTYLPVLANGLIDLQQLEETITSETSLVSIMTVNNEIGVRQPVDEIGKLCRSRRVFFHTDAAQAVGKVPLDVNAMNIDLMSISGHKIYGPKGVGALYVRRRPRVRLEPIQSGGGQERGLRSGTVPAPLAVGLGAAAELSLREMDYDKKWVDFLSNRLLDRISSALPHVIRNGDAKATYNGCLNLSFAYVEGESLLMALKDVALSSGSACTSASLEPSYVLRAIGTDEDLAHSSIRFGIGRFTTVEEVDYTADKCIKHVERLREMSPLWEMVQEGIDLKTIQWSQH,seq_13d9f17691ef0899,0.04333333,-1.3631779358200948,s^(-1),wildtype,SABIO, +fold5_MD_idx001667,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,MD,1667,1.1.1.27,Toxoplasma gondii,pyruvate,N[C@@H](CS)C(=O)O,STRRQAITLYRNLLRESEKLPSYNFRMYAARKIRDTFRANRSTRDFAEIDRQMAEGQQNLELIRRQVIIGHLYSADKLVIENKKTLKPSDD,seq_4349b9b514fdcf47,0.04333333,-1.3631779358200948,s^(-1),wildtype,SABIO, +fold5_WT_idx001813,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,1813,1.1.1.37,Plasmodium falciparum,nad+,CSCC[C@H](N)C(=O)O,ADDKNPLEECFREDDYEEFLEIAKNGLKKTSNPKHIVYPVKPSEQLYEESLRDQLPTSMHRYPSMIQKIFFAGEYTANAHGWIDSTIK,seq_bdc119f4a4d86112,74.2,1.8704039052790271,s^(-1),wildtype,BRENDA, +fold5_WT_idx001975,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,1975,1.1.1.40,Zea mays,l-malate,O=N[O-],MAEQMQISRRTILAGAALAGALAPVLATTSAWGQGAVRKATAAEIAALPRQKVELVDPPFVHAHSQVAEGGPKVVEFTMVIEEKKIVIDDAGTEVHAMAFNGTVPGPLMVVHQDDYLELTLINPETNTLMHNIDFHAATGALGGGGLTEINPGEKTILRFKATKPGVFVYHCAPPGMVPWHVVSGMNGAIMVLPREGLHDGKGKALTYDKIYYVGEQDFYVPRDENGKYKKYEAPGDAYEDTVKVMRTLTPTHVVFNGAVGALTGDKAMTAAVGEKVLIVHSQANRDTRPHLIGGHGDYVWATGKFNTPPDVDQETWFIPGGAAGAAFYTFQQPGIYAYVNHNLIEAFELGAAAHFKVTGEWNDDLMTSVLAPSGT,seq_d09f5e08a200bbbb,1046.0,3.0195316845312554,s^(-1),wildtype,SABIO, +fold5_WT_idx001978,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,1978,1.1.1.40,Zea mays,l-malate,O=N[O-],MMKKMTGKTFALSALVAASFMAAGAMASDKTEPRNEVYKDKFKNQYNSWHDTAKSEELVDALEQDPNMVILWAGYAFAKDYKAPRGHMYAVTDVRNTLRTGAPKNAEDGPLPMACWSCKSPDVPRLIEEQGEDGYFKGKWAKGGPEVTNTIGCSDCHEKGSPKLRISRPYVDRALDAIGTPFSKASKQDKESMVCAQCHVEYYFEKKEDKKGFVKFPWDMGVTVDQMEVYYDGIEFSDWTHALSKTPMLKAQHPEYETWKMGIHGKNNVSCVDCHMPKVTSPEGKKFTDHKVGNPFDRFEETCATCHSQTKEFLVGVTNERKAKVKEMKLKAEEQLVKAHFEAAKAWELGATEAEMKPILTDIRHAQWRWDLAIASHGVAAHAPEEALRVLGTSVNKAADARVKLAQLLAKKGLTDPVAIPDISTKAKAQAVLGMDMEKMNAEKEAFKKDMLPKWDAEAKKREATYK,seq_0754d4dd1c066cc6,415.5,2.61857102812013,s^(-1),wildtype,SABIO, +fold5_WT_idx001982,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,1982,1.1.1.40,Zea mays,l-malate,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MSRKIVVVGGVAGGASVAARLRRLSEEDEIIMVERGEYISFANCGLPYYIGGVITERQKLLVQTVERMSKRFNLDIRVLSEVVKINKEEKTITIKNVTTNETYNEAYDVLILSPGAKPIVPSIPGIEEAKALFTLRNVPDTDRIKAYIDEKKPRHATVIGGGFIGVEMVENLRERGIEVTLVEMANQVMPPIDYEMAAYVHEHMKNHDVELVFEDGVDALEENGAVVRLKSGSVIQTDMLILAIGVQPESSLAKGAGLALGVRGTIKVNEKFQTSDPHIYAIGDAIEVKDFVTETETMIPLAWPANRQGRMLADIIHGHTDSLYKGTLGTSVAKVFDLTVATTGLNEKILKRLNIPYEVVHVQANSHAGYYPNATPVLIKLIFNKDSGKIYGAQTLGRDGVDKRMDVIATAIKANLTVLDLPDLELSYAPPYSSAKDPVNMVGYAASNIVDGFVDTVQWHEIDRIVENGGYLIDVREPNELKQGMIKGSINIPLDELRDRLEEVPVDKDIYITCQLGMRGYVAARMLMEKGYKVKNVDGGFKLYGTVLPERIVY,seq_d988e52c81ae4b65,27.0,1.4313637641589874,s^(-1),wildtype,SABIO, +fold5_WT_idx002008,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,2008,1.1.1.40,Zea mays,l-malate,CN(C)c1ccc(N=Nc2ccc(S(=O)(=O)N[C@@H](CC[S@@](C)=O)C(=O)O)cc2)cc1,MASSTRLTIIQSSFVSARTRLNYVSKTNHSGFACRSLSKPRNLSLSVYSMGSSSSSPKPDNVQEAEKNEFASLSENEWKKRLTPEQYYITRQKGTERAFTGEYWNSKTPGVYNCVCCDTPLFDSSTKFDSGTGWPSYYQPIGNNVKTKLDLSIIFMPRQEVVCAVCNAHLGHVFDDGPRPTGKRYCLNSAALKLNALEKTRD,seq_ec6ea05ff8973119,0.07,-1.154901959985743,s^(-1),wildtype,SABIO, +fold5_WT_idx002015,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,2015,1.1.1.40,Zea mays,l-malate,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MSGGSARSLGKGSAPPGPVPEGLIRVYSMRFCPFAQRTLLVLNAKGIRHQVININLKNKPEWFFQKNPSGLVPVLENSQGQLIYESAITCEYLDEAYPGKKLLPDDPYEKACQKMVFELSSKVPPLLIRFIRRENEADCSGLKEELRKEFSKLEEVLTKKKTTYFGGSSLSMIDYLIWPWFERLEALELNECIDHTPKLKLWMAAMMKDPAVSALHIEPRDLRAFNDLYLQNSPEACDYGL,seq_0cba3cfcee528e2e,7.566667,0.8789046216053754,s^(-1),wildtype,SABIO, +fold5_WT_idx002075,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,2075,1.1.1.41,Homo sapiens,isocitrate,CCCCCCCc1cc(=O)c2ccccc2n1O,MTENLQDMFESSYRGEAPEQLAARPPWSIGQPQPEILKLIEQGKVHGDVLDAGCGEAATALYLAERGHTAVGLDAAPTAIQLAKGYAAERGLTNVTFDVADISNFTGYDGRFGTIIDSTLFHSMPVELREGYQQSIVRAAAPGANYIVLVFDKAAFPPDIDGPHPVSEPELREIVSKYWTVDDISPARLYANGDGFQDGGAQRFAEFREESNGWVSMAGWLLQAHRD,seq_57b39f502cdd05da,1.045,0.01911629044707278,s^(-1),wildtype,SABIO, +fold5_WT_idx002096,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,2096,1.1.1.41,Homo sapiens,isocitrate,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MGSATNTPQINSDEEENFLFAMQLASASVLPMVLKSAIELDLLELIKKSGAGAFVSPVDLAAQLPTTNPDAHVMLDRILRLLTSYAILECRLKTLPDGGVERLYGLAPVCKFLTKNEDGVSMAPLTLMNQDKVLMESWYHLSDAVVDGGIPFNKAYGMTAFEYHGTDPRFNKVFNQGMSNHSTITMKKILETYTGFDGLKTVVDVGGGTGATLNMIVSKYPSIKGINFDLPHVIEDAPSYPGVEHVGGDMFVSVPKGDAIFMKWICHDWSDEHCVKFLKNCYDALPQNGKVILAECVLPEAPDTGLATKNVVHIDVIMLAHNPGGKERTEKEFQGLAKAAGFKQFNKACCAYNTWIMELLK,seq_af2f1127e65625c8,0.013,-1.8860566476931633,s^(-1),wildtype,SABIO, +fold5_MD_idx002100,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,MD,2100,1.1.1.41,Homo sapiens,isocitrate,C[C@](O)(C(=O)[O-])[C@H](CC(=O)[O-])C(=O)[O-],MSLHSPGQAFRAALAKENPLQIVGAINANHALLAQRAGYQAIYLSGGGVAAGSLGLPDLGISTLDDVLTDIRRITDVCPLPLLVDADIGFGSSAFNVARTVKSIAKAGAAALHIEDQVGAARCGHRPNKAIVSKEEMVDRIRAAVDARTDPNFVIMARTDALAVEGLEAALDRAQAYVDAGADMLFPEAITELSMYRRFADVAQVPILANITEFGATPLFTTDELRSAHVAMALYPLSAFRAMNRAAEKVYTVLRQEGTQKNVIDIMQTRNELYESINYYQFEEKLDALYRNKKS,seq_34eba577bb37a3d6,0.1,-1.0,s^(-1),wildtype,SABIO, +fold5_WT_idx002182,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,2182,1.1.1.42,Homo sapiens,2-oxoglutarate,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSESTPEVSSSYPPPAHFAEHANARAELYREAEEDRLAFWAKQANRLSWTTPFTEVLDWSGAPFAKWFVGGELNVAYNCVDRHVEAGHGDRVAIHWEGEPVGDRRTLTYSDLLAEVSKAANALTDLGLVAGDRVAIYLPLIPEAVIAMLACARLGIMHSVVFGGFTAAALQARIVDAQAKLLITADGQFRRGKPSPLKAAADEALAAIPDCSVEHVLVVRRTGIEMAWSEGRDLWWHHVVGSASPAHTPEPFDSEHPLFLLYTSGTTGKPKGIMHTSGGYLTQCCYTMRTIFDVKPDSDVFWCTADIGWVTGHTYGVYGPLCNGVTEVLYEGTPDTPDRHRHFQIIEKYGVTIYYTAPTLIRMFMKWGREIPDSHDLSSLRLLGSVGEPINPEAWRWYRDVIGGGRTPLVDTWWQTETGSAMISPLPGIAAAKPGSAMTPLPGISAKIVDDHGDPLPPHTEGAQHVTGYLVLDQPWPSMLRGIWGDPARYWHSYWSKFSDKGYYFAGDGARIDPDGAIWVLGRIDDVMNVSGHRISTAEVESALVAHSGVAEAAVVGVTDETTTQAICAFVVLRANYAPHDRTAEELRTEVARVISPIARPRDVHVVPELPKTRSGKIMRRLLRDVAENRELGDTSTLLDPTVFDAIRAAK,seq_40e04da852a33d90,0.02,-1.6989700043360187,s^(-1),wildtype,SABIO, +fold5_WT_idx002242,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,2242,1.1.1.42,Saccharomyces cerevisiae,isocitrate,O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO,MSQPIFNDKQFQEALSRQWQRYGLNSAAEMTPRQWWLAVSEALAEMLRAQPFAKPVANQRHVNYISMEFLIGRLTGNNLLNLGWYQDVQDSLKAYDINLTDLLEEEIDPALGNGGLGRLAACFLDSMATVGQSATGYGLNYQYGLFRQSFVDGKQVEAPDDWHRSNYPWFRHNEALDVQVGIGGKVTKDGRWEPEFTITGQAWDLPVVGYRNGVAQPLRLWQATHAHPFDLTKFNDGDFLRAEQQGINAEKLTKVLYPNDNHTAGKKLRLMQQYFQCACSVADILRRHHLAGRKLHELADYEVIQLNDTHPTIAIPELLRVLIDEHQMSWDDAWAITSKTFAYTNHTLMPEALERWDVKLVKGLLPRHMQIINEINTRFKTLVEKTWPGDEKVWAKLAVVHDKQVHMANLCVVGGFAVNGVAALHSDLVVKDLFPEYHQLWPNKFHNVTNGITPRRWIKQCNPALAALLDKSLQKEWANDLDQLINLEKFADDAKFRQQYREIKQANKVRLAEFVKVRTGIEINPQAIFDIQIKRLHEYKRQHLNLLHILALYKEIRENPQADRVPRVFLFGAKAAPGYYLAKNIIFAINKVADVINNDPLVGDKLKVVFLPDYCVSAAEKLIPAADISEQISTAGKEASGTGNMKLALNGALTVGTLDGANVEIAEKVGEENIFIFGHTVEQVKAILAKGYDPVKWRKKDKVLDAVLKELESGKYSDGDKHAFDQMLHSIGKQGGDPYLVMADFAAYVEAQKQVDVLYRDQEAWTRAAILNTARCGMFSSDRSIRDYQARIWQAKR,seq_497fd48c2454fffd,28.0,1.4471580313422192,s^(-1),wildtype,SABIO, +fold5_MD_idx002245,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,MD,2245,1.1.1.42,Yarrowia lipolytica,isocitrate,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MRMLSRNATFNSHGQDSSYFLGWQEYEKNPYHEVHNTNGIIQMGLAENQLCFDLLESWLAKNPEAAAFKKNGESIFAELALFQDYHGLPAFKKAMVDFMAEIRGNKVTFDPNHLVLTAGATSANETFIFCLADPGEAVLIPTPYYPGFDRDLKWRTGVEIVPIHCTSSNGFQITETALEEAYQEAEKRNLRVKGVLVTNPSNPLGTTMTRNELYLLLSFVEDKGIHLISDEIFSGTAFSSPSFISVMEVLKDRNCDENSEVWQRVHVVYSLSKDLGLPGFRVGAIYSNDDMVVAAATKMSSFGLVSSQTQHLLSAMLSDKKLTKNYIAENHKRLKQRQKKLVSGLQKSGISCLNGNAGLFCWVDMRHLLRSNTFEAEMELWKKIVYEVHLNISPGSSCHCTEPGWFRVCFANLPERTLDLAMQRLKAFVGEYYNVPEVNGGSQSSHLSHSRRQSLTKWVSRLSFDDRGPIPGR,seq_b1b0bb4c10e806ed,9.6,0.9822712330395684,s^(-1),wildtype,SABIO, +fold5_WT_idx002247,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,2247,1.1.1.42,Escherichia coli,"adenosine 2',5'-bisphosphate",COc1cc(/C=C/CO)ccc1O,MHITKPHAAMFSSPGMGHVIPVIELGKRLSANNGFHVTVFVLETDAASAQSKFLNSTGVDIVKLPSPDIYGLVDPDDHVVTKIGVIMRAAVPALRSKIAAMHQKPTALIVDLFGTDALCLAKEFNMLSYVFIPTNARFLGVSIYYPNLDKDIKEEHTVQRNPLAIPGCEPVRFEDTLDAYLVPDEPVYRDFVRHGLAYPKADGILVNTWEEMEPKSLKSLLNPKLLGRVARVPVYPIGPLCRPIQSSETDHPVLDWLNEQPNESVLYISFGSGGCLSAKQLTELAWGLEQSQQRFVWVVRPPVDGSCCSEYVSANGGGTEDNTPEYLPEGFVSRTSDRGFVVPSWAPQAEILSHRAVGGFLTHCGWSSTLESVVGGVPMIAWPLFAEQNMNAALLSDELGIAVRLDDPKEDISRWKIEALVRKVMTEKEGEAMRRKVKKLRDSAEMSLSIDGGGLAHESLCRVTKECQRFLERVVDLSRGA,seq_de423f1c01583b5f,3.17,0.5010592622177514,s^(-1),wildtype,SABIO, +fold5_WT_idx002248,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,2248,1.1.1.42,Escherichia coli,l-malate,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O,MHITKPHAAMFSSPGMGHVIPVIELGKRLSANNGFHVTVFVLETDAASAQSKFLNSTGVDIVKLPSPDIYGLVDPDDHVVTKIGVIMRAAVPALRSKIAAMHQKPTALIVDLFGTDALCLAKEFNMLSYVFIPTNARFLGVSIYYPNLDKDIKEEHTVQRNPLAIPGCEPVRFEDTLDAYLVPDEPVYRDFVRHGLAYPKADGILVNTWEEMEPKSLKSLLNPKLLGRVARVPVYPIGPLCRPIQSSETDHPVLDWLNEQPNESVLYISFGSGGCLSAKQLTELAWGLEQSQQRFVWVVRPPVDGSCCSEYVSANGGGTEDNTPEYLPEGFVSRTSDRGFVVPSWAPQAEILSHRAVGGFLTHCGWSSTLESVVGGVPMIAWPLFAEQNMNAALLSDELGIAVRLDDPKEDISRWKIEALVRKVMTEKEGEAMRRKVKKLRDSAEMSLSIDGGGLAHESLCRVTKECQRFLERVVDLSRGA,seq_de423f1c01583b5f,4.52,0.6551384348113821,s^(-1),wildtype,SABIO, +fold5_WT_idx002343,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,2343,1.1.1.51,Rattus norvegicus,testosterone,C[S+](CCCN)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MEPGPDGPAASGPAAIREGWFRETCSLWPGQALSLQVEQLLHHRRSRYQDILVFRSKTYGNVLVLDGVIQCTERDEFSYQEMIANLPLCSHPNPRKVLIIGGGDGGVLREVVKHPSVESVVQCEIDEDVIQVSKKFLPGMAIGYSSSKLTLHVGDGFEFMKQNQDAFDVIITDSSDPMGPAESLFKESYYQLMKTALKEDGVLCCQGECQWLHLDLIKEMRQFCQSLFPVVAYAYCTIPTYPSGQIGFMLCSKNPSTNFQEPVQPLTQQQVAQMQLKYYNSDVHRAAFVLPEFARKALNDVS,seq_54d8d1dcdd92c11c,1.9,0.2787536009528289,s^(-1),wildtype,SABIO, +fold5_WT_idx002457,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,2457,1.1.1.n11,Homo sapiens,nadph,C=C(OP(=O)(O)O)C(=O)O,MNYQNDDLRIKEIKELLPPVALLEKFPATENAANTVAHARKAIHKILKGNDDRLLVVIGPCSIHDPVAAKEYATRLLALREELKDELEIVMRVYFEKPRTTVGWKGLINDPHMDNSFQINDGLRIARKLLLDINDSGLPAAGEFLDMITPQYLADLMSWGAIGARTTESQVHRELASGLSCPVGFKNGTDGTIKVAIDAINAAGAPHCFLSVTKWGHSAIVNTSGNGDCHIILRGGKEPNYSAKHVAEVKEGLNKAGLPAQVMIDFSHANSSKQFKKQMDVCADVCQQIAGGEKAIIGVMVESHLVEGNQSLESGEPLAYGKSITDACIGWEDTDALLRQLANAVKARRG,seq_9703a13d6de56595,9.35,0.9708116108725178,s^(-1),wildtype,SABIO, +fold5_WT_idx002516,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,2516,1.1.3.15,Homo sapiens,glycolate,CC(=O)C(=O)[O-],MHVATSVIEDQPLRATPAEGETLYEFSQSPLLERQSRQESNARSYPRRIPLALKKARGLLVEDVEGRTFIDCLAGAGTLALGHNHPVVIEAIRQVLADELPLHTLDLTTPVKDQFVQDLFGLLPPALAAEAKIQFCGPTGTDAVEAALKLVRTATGRSTILSFQGGYHGMSQGALGLMGNLGPKKPLGAVLSTGVQFLPYPYDYRCPFGLGGEAGVKANLHYLENLLNDPEGGVQLPAAVIVEVVQGEGGVVPADLDWLRGLRRITEQAGVALIVDEIQSGFARTGRMFAFEHAGIVPDVVVLSKAIGGSLPLAVVVYREWLDKWQPGAHAGTFRGNQMAMAAGSAVMRYLKEHDLAAHAAAMGERLAEHLRILQRDYPQLGDIRGRGLMLGVEIVDPQGEADALGHPPTDGALASRVQRECLRRGLILELGGRHGSVVRFLPPLIIGAEQIDEVARRFARALGAALAG,seq_db5c443c7ce4bbec,1.15,0.06069784035361165,s^(-1),wildtype,SABIO, +fold5_WT_idx002551,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,2551,1.1.3.4,Penicillium amagasakiense,2-deoxy-d-glucose,N[C@H](COP(=O)(O)O)Cc1cnc[nH]1,MNPLDLIAKRAYPYETEKRDKTYLALNENPFPFPEDLVDEVFRRLNSDALRIYYDSPDEELIEKILSYLDTDFLSKNNVSVGNGADEIIYVMMLMFDRSVFFPPTYSCYRIFAKAVGAKFLEVPLTKDLRIPEVNVGEGDVVFIPNPNNPTGHVFEREEIERILKTGAFVALDEAYYEFHGESYVDFLKKYENLAVIRTFSKAFSLAAQRVGYVVASEKFIDAYNRVRLPFNVSYVSQMFAKVALDHREIFEERTKFIVEERERMKSALREMGYRITDSRGNFVFVFMEKEEKERLLEHLRTKNVAVRSFREGVRITIGKREENDMILRELEVFK,seq_246b52bd51f9eb35,0.04666667,-1.3309931880203911,s^(-1),wildtype,SABIO, +fold5_WT_idx002575,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,2575,1.1.3.9,Gibberella zeae,d-galactose,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MQSQDSCYGVAFRSIITNDEALFKKTIHFYHTLGFATVKDFNKFKHGENSLLSSGTSQDSLREVWLESFKLSEVDASGFRIPQQEATNKAQSQGALLKIRLVMSAPIDETFDTNETATITYFSTDLNKIVEKFPKQAEKLSDTLVFLKDPMGNNITFSGLANATDSAPTSKDAFLEATSEDEIISRASSDASDLLRQTLGSSQKKKKIAVMTSGGDSPGMNAAVRAVVRTGIHFGCDVFAVYEGYEGLLRGGKYLKKMAWEDVRGWLSEGGTLIGTARSMEFRKREGRRQAAGNLISQGIDALVVCGGDGSLTGADLFRHEWPSLVDELVAEGRFTKEEVAPYKNLSIVGLVGSIDNDMSGTDSTIGAYSALERICEMVDYIDATAKSHSRAFVVEVMGRHCGWLALMAGIATGADYIFIPERAVPHGKWQDELKEVCQRHRSKGRRNNTIIVAEGALDDQLNPVTANDVKDALIELGLDTKVTILGHVQRGGTAVAHDRWLATLQGVDAVKAVLEFTPETPSPLIGILENKIIRMPLVESVKLTKSVATAIENKDFDKAISLRDTEFIELYENFLSTTVKDDGSELLPVSDRLNIGIVHVGAPSAALNAATRAATLYCLSHGHKPYAIMNGFSGLIQTGEVKELSWIDVENWHNLGGSEIGTNRSVASEDLGTIAYYFQKNKLDGLIILGGFEGFRSLKQLRDGRTQHPIFNIPMCLIPATVSNNVPGTEYSLGVDTCLNALVNYTDDIKQSASATRRRVFVCEVQGGHSGYIASFTGLITGAVSVYTPEKKIDLASIREDITLLKENFRHDKGENRNGKLLVRNEQASSVYSTQLLADIISEASKGKFGVRTAIPGHVQQGGVPSSKDRVTASRFAVKCIKFIEQWNKKNEASPNTDAKVLRFKFDTHGEKVPTVEHEDDSAAVICVNGSHVSFKPIANLWENETNVELRKGFEVHWAEYNKIGDILSGRLKLRAEVAALAAENK,seq_9aaa9713c0af729d,209.6,2.321391278311689,s^(-1),wildtype,SABIO, +fold5_WT_idx002601,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,2601,1.1.3.9,Gibberella zeae,d-galactose,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKIVIAPDSYKESLSASEVAQAIEKGFREIFPDAQYVSVPVADGGEGTVEAMIAATQGAERHAWVTGPLGEKVNASWGISGDGKTAFIEMAAASGLELVPAEKRDPLVTTSRGTGELILQALESGATNIIIGIGGSATNDGGAGMVQALGAKLCDANGNEIGFGGGSLNTLNDIDISGLDPRLKDCVIRVACDVTNPLVGDNGASRIFGPQKGASEAMIVELDNNLSHYAEVIKKALHVDVKDVPGAGAAGGMGAALMAFLGAELKSGIEIVTTALNLEEHIHDCTLVITGEGRIDSQSIHGKVPIGVANVAKKYHKPVIGIAGSLTDDVGVVHQHGIDAVFSVLTSIGTLDEAFRGAYDNICRASRNIAATLAIGMRNAG,seq_a8bf8dfde75f6eb6,2.5,0.3979400086720376,s^(-1),wildtype,SABIO, +fold5_WT_idx002636,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,2636,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKFAVSSKGDQVSDTLKSKIQAYLLDFDMELDENEPEIVISVGGDGTLLYAFHRYSDRLDKTAFVGVHTGHLGFYADWVPHEIEKLVLAIAKTPYHTVEYPLLEVIVTYHENEREERYLALNECTIKSIEGSLVADVEIKGQLFETFRGDGLCLSTPSGSTAYNKALGGAIIHPSIRAIQLAEMASINNRVFRTVGSPLLLPSHHDCMIKPRNEVDFQVTIDHLTLLHKDVKSIRCQVASEKVRFARFRPFPFWKRVQDSFIGKGE,seq_34a701dcd37c57b7,8.0,0.9030899869919435,s^(-1),wildtype,SABIO, +fold5_WT_idx002638,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,2638,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MNNHFKCIGIVGHPRHPTALTTHEMLYRWLCTKGYEVIVEQQIAHELQLKNVKTGTLAEIGQLADLAVVVGGDGNMLGAARTLARYDIKVIGINRGNLGFLTDLDPDNAQQQLADVLEGHYISEKRFLLEAQVCQQDCQKRISTAINEVVLHPGKVAHMIEFEVYIDEIFAFSQRSDGLIISTPTGSTAYSLSAGGPILTPSLDAITLVPMFPHTLSARPLVINSSSTIRLRFSHRRNDLEISCDSQIALPIQEGEDVLIRRCDYHLNLIHPKDYSYFNTLSTKLGWSKKLF,seq_3939a1dd105a0c8a,125.0,2.0969100130080562,s^(-1),wildtype,SABIO, +fold5_WT_idx002683,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,2683,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSLKEKTQSLFANAFGYPATHTIQAPGRVNLIGEHTDYNDGFVLPCAIDYQTVISCAPRDDRKVRVMAADYENQLDEFSLDAPIVAHENYQWANYVRGVVKHLQLRNNSFGGVDMVISGNVPQGAGLSSSASLEVAVGTVLQQLYHLPLDGAQIALNGQEAENQFVGCNCGIMDQLISALGKKDHALLIDCRSLGTKAVSMPKGVAVVIINSNFKRTLVGSEYNTRREQCETGARFFQQPALRDVTIEEFNAVAHELDPIVAKRVRHILTENARTVEAASALEQGDLKRMGELMAESHASMRDDFEITVPQIDTLVEIVKAVIGDKGGVRMTGGGFGGCIVALIPEELVPAVQQAVAEQYEAKTGIKETFYVCKPSQGAGQC,seq_aecf09c272017b25,0.5,-0.3010299956639812,s^(-1),wildtype,SABIO, +fold5_WT_idx002711,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,2711,1.10.3.2,Bacillus subtilis,syringaldazine,Cc1[nH]c(=N)[nH]c(=N)c1OCCCOc1cc(Cl)c(Cl)cc1Cl,MQSTANYLWHTDDLLGQGATASVYKARNKKSGELVAVKVFNTTSYLRPREVQVREFEVLRKLNHQNIVKLFAVEETGGSRQKVLVMEYCSSGSLLSVLESPENAFGLPEDEFLVVLRCVVAGMNHLRENGIVHRDIKPGNIMRLVGEEGQSIYKLTDFGAARELDDDEKFVSVYGTEEYLHPDMYERAVLRKPQQKAFGVTVDLWSIGVTLYHAATGSLPFIPFGGPRRNKEIMYRITTEKPAGAIAGAQRRENGPLEWSYTLPITCQLSLGLQSQLVPILANILEVEQAKCWGFDQFFAETSDILQRVVVHVFSLSQAVLHHIYIHAHNTIAIFQEAVHKQTSVAPRHQEYLFEGHLCVLEPSVSAQHIAHTTASSPLTLFSTAIPKGLAFRDPALDVPKFVPKVDLQADYNTAKGVLGAGYQALRLARALLDGQELMFRGLHWVMEVLQATCRRTLEVARTSLLYLSSSLGTERFSSVAGTPEIQELKAAAELRSRLRTLAEVLSRCSQNITETQESLSSLNRELVKSRDQVHEDRSIQQIQCCLDKMNFIYKQFKKSRMRPGLGYNEEQIHKLDKVNFSHLAKRLLQVFQEECVQKYQASLVTHGKRMRVVHETRNHLRLVGCSVAACNTEAQGVQESLSKLLEELSHQLLQDRAKGAQASPPPIAPYPSPTRKDLLLHMQELCEGMKLLASDLLDNNRIIERLNRVPAPPDV,seq_325d44db452319f1,0.6202778,-0.20741376213671006,s^(-1),wildtype,SABIO, +fold5_WT_idx002796,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,2796,1.10.3.2,Bacillus sp. HR03,syringaldazine,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MLIAIEGVDGAGKRTLVEKLSGAFRAAGRSVATLAFPRYGQSVAADIAAEALHGEHGDLASSVYAMATLFALDRAGAVHTIQGLCRGYDVVILDRYVASNAAYSAARLHENAAGKAAAWVQRIEFARLGLPKPDWQVLLAVSAELAGERSRGRAQRDPGRARDNYERDAELQQRTGAVYAELAAQGWGGRWLVVGADVDPGRLAATLAPPDVPS,seq_fbd42ef49aea6e8f,4.5,0.6532125137753437,s^(-1),wildtype,SABIO, +fold5_WT_idx002800,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,2800,1.10.3.2,Bacillus sp. HR03,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MRGLLVGRMQPFHRGHLQVIKSILEEVDELIICIGSAQLSHSIRDPFTAGERVMMLTKALSENGIPASRYYIIPVQDIECNALWVGHIKMLTPPFDRVYSGNPLVQRLFSEDGYEVTAPPLFYRDRYSGTEVRRRMLDDGDWRSLLPESVVEVIDEINGVERIKHLAKKEVSELGGIS,seq_bab0dcb267f46953,10.0,1.0,s^(-1),wildtype,SABIO, +fold5_WT_idx002882,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,2882,1.10.3.2,Trametes sp. C30,syringaldazine,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS,MIYGIGLDITELKRIASMAGRQKRFAERILTRSELDQYYELSEKRKNEFLAGRFAAKEAFSKAFGTGIGRQLSFQDIEIRKDQNGKPYIICTKLSQAAVHVSITHTKEYAAAQVVIERLSS,seq_56d24547678c0811,0.54166665,-0.2662679027676766,s^(-1),wildtype,SABIO, +fold5_WT_idx002897,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,2897,1.10.3.2,Klebsiella sp. 601,cu2+,O=S([O-])(O)=S,MSQSISSSTKAEEVVSVDVSQAKTLLQSGHQYLDVRTQDEFRRGHCEAAKIVNIPYMLNTPQGRVKNQEFLEQVSSLLNPADDILVGCQSGARSLKATTELVAAGYKKVRNVGGGYLAWVDHSFPINTEEEEPSAN,seq_f08f00e3bbea4c31,10.7,1.0293837776852097,s^(-1),wildtype,SABIO, +fold5_WT_idx002933,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,2933,1.10.3.2,Pseudomonas putida,syringaldazine,CCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1,MKIVPPKPFFFEAGERAVLLLHGFTGNSADVRMLGRFLESKGYTCHAPIYKGHGVPPEELVHTGPDDWWQDVMNGYEFLKNKGYEKIAVAGLSLGGVFSLKLGYTVPIEGIVTMCAPMYIKSEETMYEGVLEYAREYKKREGKSEEQIEQEMEKFKQTPMKTLKALQELIADVRDHLDLIYAPTFVVQARHDEMINPDSANIIYNEIESPVKQIKWYEQSGHVITLDQEKDQLHEDIYAFLESLDW,seq_d22f1b1f1403170f,38.0,1.5797835966168101,s^(-1),wildtype,SABIO, +fold5_WT_idx002973,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,2973,1.10.3.2,unknown prokaryotic organism,dopamine,O=C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H]1O,MAAPAPRLISVFSSPQELGASLAQLVVQQAACCLADAGARFTLGLSGGSLVSMLARELPAAAAPAGPASLARWTLGFCDERLVPFEHAESTYGLYRTHLLSKLPIFDSQVITINPALPVEEAAEDYAKKLRQAFQGDSIPVFDLLILGVGPDGHTCSLFPDHPLLQEREKIVAPISDSPKPPPQRVTLTLPVLNAARTVIYVATGEGKAAILKRILEDKEENPLPAALVQPSAGKLCWFLDEAAARLLTVPFEKHSTL,seq_b16caab46614c259,14.3,1.1553360374650619,s^(-1),wildtype,SABIO, +fold5_WT_idx003058,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,3058,1.11.1.7,Armoracia rusticana,h2o2,O=C([O-])COP(=O)([O-])[O-],MNKFEDIRGVAFDLDGTLVDSAPGLAAAVDMALYALELPVAGEERVITWIGNGADVLMERALTWARQERATQRKTMGKPPVDDDIPAEEQVRILRKLFDRYYGEVAEEGTFLFPHVADTLGALQAKGLPLGLVTNKPTPFVAPLLEALDIAKYFSVVIGGDDVQNKKPHPDPLLLVAERMGIAPQQMLFVGDSRNDIQAAKAAGCPSVGLTYGYNYGEAIDLSQPDVIYQSINDLLPALGLPHSENQESKND,seq_84715e84f08eae18,94.0,1.9731278535996988,s^(-1),wildtype,SABIO, +fold5_WT_idx003087,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,3087,1.11.1.7,Armoracia rusticana,h2o2,N[C@@H](CO)C(=O)O,MPNITWCDLPEDVSLWPGLPLSLSGDEVMPLDYHAGRSGWLLYGRGLDKQRLTQYQSKLGAAMVIVAAWCVEDYQVIRLAGSLTARATRLAHEAQLDVAPLGKIPHLRTPGLLVMDMDSTAIQIECIDEIAKLAGTGEMVAEVTERAMRGELDFTASLRSRVATLKGADANILQQVRENLPLMPGLTQLVLKLETLGWKVAIASGGFTFFAEYLRDKLRLTAVVANELEIMDGKFTGNVIGDIVDAQYKAKTLTRLAQEYEIPLAQTVAIGDGANDLPMIKAAGLGIAYHAKPKVNEKAEVTIRHADLMGVFCILSGSLNQK,seq_04a1c772d1f67ebf,1.43,0.15533603746506178,s^(-1),wildtype,SABIO, +fold5_WT_idx003131,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,3131,1.11.1.7,Armoracia rusticana,h2o2,CCCCCCCCCCCCCCCCOCC(O)COP(=O)([O-])OCC[N+](C)(C)C,MKGKLLKGVLSLGVGLGALYSGTSAQAEASTNQNDTLKVMTHNVYMLSTNLYPNWGQTERADLIGAADYIKNQDVVILNEVFDNSASDRLLGNLKKEYPNQTAVLGRSSGSEWDKTLGNYSSSTPEDGGVAIVSKWPIAEKIQYVFAKGCGPDNLSNKGFVYTKIKKNDRFVHVIGTHLQAEDSMCGKTSPASVRTNQLKEIQDFIKNKNIPNNEYVLIGGDMNVNKINAENNNDSEYASMFKTLNASVPSYTGHTATWDATTNSIAKYNFPDSPAEYLDYIIASKDHANPSYIENKVLQPKSPQWTVTSWFQKYTYNDYSDDYPVEATISMK,seq_b5f843534a0cceeb,2.983333e-06,-5.525298267928276,s^(-1),wildtype,SABIO, +fold5_WT_idx003132,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,3132,1.11.1.7,Armoracia rusticana,h2o2,CCCCCCCCCCCCCCCCOCC(O)COP(=O)([O-])OCC[N+](C)(C)C,MKGKLLKGVLSFGIGLGVLYGGSSVQADTSTDQNNTLKVMTHNVYMLSTNLYPNWGQSQRADLIGAADYIKNQDVVILNEVFDNSASDRLLGNLKKEYPNQTAVLGRSNGNEWDKTLGSYSSSTPEDGGVAIVSKWPIVEKIQYVFAKGCGPDNLSNKGFVYTKIKKNDRFVHVIGTHLQAEDSMCGKTSPASVRTNQLKEIQDFIKNKNIPNDEYVLFGGDMNVNKINAENNSDSEYASMFKTLHASIPSYTGHTATWDATTNSIAKYNFPDSPAEYLDYIIASKDHANPSFIENKVLQPKSPQWTVTSWLKKYTYDDYSDHYPVAATISMK,seq_67ce365a551b1cbe,2.983333e-06,-5.525298267928276,s^(-1),wildtype,SABIO, +fold5_WT_idx003133,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,3133,1.11.1.7,Armoracia rusticana,h2o2,CCCCCCCCCCCCCCCCOCC(O)COP(=O)([O-])OCC[N+](C)(C)C,MKGKLLKGVLSLGVGLGALYSGTSAQAEASTNQNDTLKVMTHNVYMLSTNLYPNWGQTERADLFGAADYIKNQDVVILNEVFDNSASDRLLGNLKKEYPNQTAVLGRSSGSEWDKTLGNYSSSTPEDGGVAIVSKWPIAEKIQYVFAKGCGPDNLSNKGFVYTKIKKNDRFVHVIGTHLQAEDSMCGKTSPASVRTNQLKEIQDFIKNKNIPNNEYVLIGGDMNVNKINAENNNDSEYASMFKTLNASVPSYTGHTATWDATTNSIAKYNFPDSLAEYLDYIIASKDHANPSYIENKVLQPKSPQWTVTSWFKNIRIMITLIIIQVEATISMK,seq_b90b25e682fc31d2,2.983333e-06,-5.525298267928276,s^(-1),wildtype,SABIO, +fold5_WT_idx003296,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,3296,1.13.11.20,Arabidopsis thaliana,l-cysteine,OC1OC[C@@H](O[C@@H]2OC[C@@H](O[C@@H]3OC[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,MMTRTAILTALAALLPTATWAQDNQTYANYSSQSQPDLFPRTVATIDLSFPDCENGPLSTNLVCNTSADPWARAEALVSLFTLEELINNTQNTAPGVPRLGLPQYQVWNEALHGLDRANFSDSGEYSWATSFPMPILSMASFNRTLINQIASIIATQARAFNNAGRYGLDSYAPNINGFRSPLWGRGQETPGEDAFFLSSAYAYEYITGLQGGVDPEHVKIVATAKHFAGYDLENWGNVSRLGSNAIITQQDLSEYYTPQFLASARYAKTRSLMCSYNAVNGVPSCSNSFFLQTLLRESFNFVDDGYVSSDCDAVYNVFNPHGYALNQSGAAADSLLAGTDIDCGQTMPWHLNESFYERYVSRGDIEKSLTRLYANLVRLGYFDGNNSVYRNLNWNDVVTTDAWNISYEAAVEGITLLKNDGTLPLSKKVRSIALIGPWANATVQMQGNYYGTPPYLISPLEAAKASGFTVNYAFGTNISTDSTQWFAEAISAAKKSDVIIYAGGIDNTIEAEGQDRTDLKWPGNQLDLIEQLSKVGKPLVVLQMGGGQVDSSSLKANKNVNALVWGGYPGQSGGAALFDILTGKRAPAGRLVSTQYPAEYATQFPANDMNLRPNGSNPGQTYIWYTGTPVYEFGHGLFYTEFQESAAAGTNKTSTLDILDLVPTPHPGYEYIELVPFLNVTVDVKNVGHTPSPYTGLLFANTTAGPKPYPNKWLVGFDRLATIHPAKTAQVTFPVPLGAIARADENGNKVIFPGEYELALNNERSVVVSFSLTGNAATLENWPVWEQAVPGVLQQ,seq_733deeb2f3d732c3,0.0036,-2.4436974992327127,s^(-1),wildtype,SABIO, +fold5_WT_idx003347,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,3347,1.13.11.52,Homo sapiens,l-tryptophan,N[C@@H](CCSC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O)C(=O)O,MNTGEMKINWVSRYMPLLNKIAEEYSREKPLSGFTVGMSIHLEAKTAYLAITLSKLGAKVVITGSNPLSTQDDVAEALRSKGITVYARRTHDESIYRENLMKVLDERPDFIIDDGGDLTVISHTEREEVLENLKGVSEETTTGVRRLKALEETGKLRVPVIAVNDSKMKYLFDNRYGTGQSTWDAIMRNTNLLVAGKNVVVAGYGWCGRGIALRAAGLGARVIVTEVDPVKAVEAIMDGFTVMPMKEAVKIADFVITASGNTDVLSKEDILSLKDGAVLANAGHFNVEIPVRVLEEIAVEKFEARPNVTGYTLENGKTVFLLAEGRLVNLAAGDGHPVEIMDLSFALQIFAVLYLLENHRKMSPKVYMLPDEIDERVARMKLDSLGVKIDELTEKQRRYLRSWQ,seq_0b5f215cad8e74a1,0.14,-0.8538719643217619,s^(-1),wildtype,SABIO, +fold5_WT_idx003491,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,3491,1.14.12.17,Escherichia coli,fad,Cc1onc(-c2ccccc2)c1C(O)=N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O,MKVKYALLSAGALQLLVVGCGSSHHETHYGYATLSYADYWAGELGQSRDVLLAGNAEADRAGDLDAGMFDAVSRATHGHGAFRQQFQYAVEVLGEKVLSKQETEDSRGRKKWEYETDPSVTKMVRASASFQDLGEDGEIKFEAVEGAVALADRASSFMVDSEEYKITNVKVHGMKFVPVAVPHELKGIAKEKFHFVEDSRVTENTNGLKTMLTEDSFSARKVSSMESPHDLVVDTVGTGYHSRFGSDAEASVMLKRADGSELSHREFIDYVMNFNTVRYDYYGDDASYTNLMASYGTKHSADSWWKTGRVPRISCGINYGFDRFKGSGPGYYRLTLIANGYRDVVADVRFLPKYEGNIDIGLKGKVLTIGGADAETLMDAAVDVFADGQPKLVSDQAVSLGQNVLSADFTPGTEYTVEVRFKEFGSVRAKVVAQ,seq_6e0273c73310973e,3.7,0.568201724066995,s^(-1),wildtype,SABIO, +fold5_WT_idx003840,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,3840,1.18.1.2,Zea mays,nadph,N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(O)n1,MILSDKDIIDYVTSKRIIIKPFNKDFVGPCSYDVTLGDEFIIYDDEVYDLSKELNYKRIKIKNSILVCPLNYNLTEEKINYFKEKYNVDYVVEGGVLGTTNEYIELPNDISAQYQGRSSLGRVFLTSHQTAGWIDAGFKGKITLEIVAFDKPVILYKNQRIGQLIFSKLLSPADVGYSERKTSKYAYQKSVMPSLIHLDNHKKD,seq_3e1b7ba21bf5ca6f,0.41,-0.38721614328026455,s^(-1),wildtype,SABIO, +fold5_WT_idx003853,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,3853,1.2.1.10,Burkholderia xenovorans LB400,2-methylpropanal,[Mg+2],MALAIRSSLRAAAMGRKAFRQAVPVRVAPAQRVRSVTTASAEITAYSVEEKGPKDSLEYRMFFKQGAKEVSCWHEIPLYAGDGHLHYICEIPKETSAKMEVATDEPRTPIKQDVKKGKLRFYPYNINWNYGMLPQTWEDPGHTDATLGAAGDNDPVDVVEIGAAAAKRGGVYKVKPVGVLAMIDDGELDWKVIAISADDPKAALCNDVEDVEKHFPGEIQKVLEWFRDYKIPDGKPANKFGYDNKCMNKEFTLNVIKETHEAYVKLKSGARANSEELSLI,seq_7b8047d1e7b624b6,314.6,2.497758718287268,s^(-1),wildtype,SABIO, +fold5_WT_idx004023,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,4023,1.2.1.3,Bacillus subtilis,hexanal,C[C@@H](C(=O)O)C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MRRCEVNSKPISEYFGIPCENREMAKCLLTSSLSVRTKLLQTGVSLYNTSHGFHEEEVKKILEQFPGGSIDLLKKQNGIGILTLNNPNKMNAFSGVMMLQLLERVIELENWTEGKGLIIHGAKNTFCSGSDLNAVKALSTPESGVALSMFMQNTLTRFMRLPLISVALVQGWAMGGGAELTTACDFRLMTEESVIRFVHKEMGIVPSWGGTSRLVEIIGSRQALKVLSGTLKLDSKEALNIGLTDEVLQPSDETTALEQAQEWLEKFVSGPPQVIRGLKKSVCSARELYIEEALQNERDVLETLWGGPANLEAIAKKGKHTK,seq_e0d98139b646a5aa,1.68,0.22530928172586284,s^(-1),wildtype,SABIO, +fold5_WT_idx004042,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,4042,1.2.1.44,Arabidopsis thaliana,feruloyl-coa,N=c1nc(O)c2c([nH]1)NCC([C@H](O)[C@H](O)CO)=N2,MIFKSLKIFPFYQIYGFRFLKGMIFKKKIHLSKLNKNHDLIHIHSLTLKSIVGKNSWAQRLLQPVVLTLSMGINASLSGNMDDLSYSIDYATVYKEVFKLVENSKFENLLDLSDKISKVVLGDKCKGNWVKVIAETPKGHLLAETGLQIIRRKDGIREIDDQFFIKNLSLYTIIGINPEERVNKQNIIIDLILFKSSINLECKDDFIINTYNIEKLLKEIVKHVEESTFKTIEALALSIARISCISHNIEKIIVKVKKSCALAFAESAGVEIVRSRSCFSSNNYIKSENSIDNEAVYISLGSNLGNRIKFILDAIEKMSIKGIKVLKTSMLYESKPMYFKDQPAFYNAVCKVQTSLHPEQLLFELQLIEKELGRVKVIDKGPRCIDLDIVFYGRKIINSESLIIPHPRVLERSFVLKPLLDISGDLVHPVTGLSIASYFEKIVDHDIKPVLPFLYKNKSIDFSFRSYKAPTYIMAILNLTPDSFFDGGIHSYDSVLIDVEKFINAGATIIDIGGQSTRPGSYIIPLEEEIFRVIPAIKYLQKTYPDILISIDTFRSEVAEQAVKAGASLVNDISGGRYDPKMFNTVARLKVPICIMHMRGNFLNMDNLTDYGTDIIEQITIELEKLLNSAEKSGIPRWNIILDPGLGFSKTLHQNIELLRRFNELKSKNCFNGLPWLLGPSRKRFTGFITGDNMPKDRIWGTVAAVVASISGGCDIIRVHDVYEMYKISKMSDAIWKEIY,seq_1113f6f0ff7300a1,1.8,0.25527250510330607,s^(-1),wildtype,SABIO, +fold5_WT_idx004104,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,4104,1.20.1.1,Pseudomonas stutzeri,nad+,O=C=O,MPFHAEPLKPSDEIDMDLGHSVAAQKFKEIREVLEGNRYWARKVTSEEPEFMAEQVKGQAPNFLWIGCADSRVPEVTIMARKPGDVFVQRNVANQFKPEDDSSQALLNYAIMNVGVTHVMVVGHTGCGGCIAAFDQPLPTEENPGGTPLVRYLEPIIRLKHSLPEGSDVNDLIKENVKMAVKNVVNSPTIQGAWEQARKGEFREVFVHGWLYDLSTGNIVDLNVTQGPHPFVDDRVPRA,seq_c24aab0f336ff5f4,680000.0,5.832508912706237,s^(-1),wildtype,SABIO, +fold5_WT_idx004127,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,4127,1.3.1.12,Escherichia coli,prephenate,O=C(O)[C@@H](CO)OP(=O)(O)O,MPYIVDVYAREVLDSRGNPTVEVEVYTETGAFGRALVPSGASTGEYEAVELRDGDKDRYLGKGVLTAVNNVNEIIAPELLGFDVTEQNAIDQLLIELDGTENKGKLGANAILGVSMACARAAADFLQIPLYQYLGGFNSKTLPVPMMNIVNGGEHADNNVDIQEFMIMPVGAPNFREALRMGAQIFHSLKSVLSAKGLNTAVGDEGGFAPNLGSNEEALQTIVEAIEKAGFKPGEEVKLAMDAASSEFYNKEDGKYHLSGEGVVKTSAEMVDWYEELVSKYPIISIEDGLDENDWEGHKLLTERLGKKVQLVGDDLFVTNTKKLSEGIKNGVGNSILIKVNQIGTLTETFDAIEMAKRAGYTAVISHRSGETEDSTIADIAVATNAGQIKTGAPSRTDRVAKYNQLLRIEDQLAETAQYHGINSFYNLNK,seq_f4f1d76504ebf4ce,107.5,2.031408464251624,s^(-1),wildtype,SABIO, +fold5_WT_idx004169,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,4169,1.3.1.78,Arabidopsis thaliana,l-arogenate,Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)c(=O)nc1O,MKVLVTGGAGFIGSNFVNYMVHKYPNYTFVNVDALTYAGNLENLKPVENAPNYTFVKADITDREKMEKLVADGVDVIVNFAAESHVDRSITEPDTFVKTNIMGTQILLDIARKCNINKYVQISTDEVYGTLGETGYFTEETPLAPNSPYSASKASADLLVRAYHETYGLPVNITRCSNNYGPYHFPEKLIPLMIINALHDKELPVYGDGLNIRDWLYVEDHCAAIDLVIHKGKDGEVYNVGGNNERTNIEIVKRILKELGKSENLIRFVKDRPGHDRRYAIDATKLKTELGWQPKYDFETGIVKTIQWYLDNRDWWERIISGDYQTYYEQQYKQRLEEVQR,seq_06556266b1195919,1.9,0.2787536009528289,s^(-1),wildtype,SABIO, +fold5_WT_idx004214,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,4214,1.3.5.2,Saccharomyces kluyveri,l-dihydroorotate,N[C@@H](CC(=O)O)C(=O)O,MSNNIRIEEDLLGTREVPADAYYGVHTLRAIENFYISNNKISDIPEFVRGMVMVKKAAAMANKELQTIPKSVANAIIAACDEVLNNGKCMDQFPVDVYQGGAGTSVNMNTNEVLANIGLELMGHQKGEYQYLNPNDHVNKCQSTNDAYPTGFRIAVYSSLIKLVDAINQLREGFERKAVEFQDILKMGRTQLQDAVPMTLGQEFRAFSILLKEEVKNIQRTAELLLEVNLGATAIGTGLNTPKEYSPLAVKKLAEVTGFPCVPAEDLIEATSDCGAYVMVHGALKRLAVKMSKICNDLRLLSSGPRAGLNEINLPELQAGSSIMPAKVNPVVPEVVNQVCFKVIGNDTTVTMAAEAGQLQLNVMEPVIGQAMFESVHILTNACYNLLEKCINGITANKEVCEGYVYNSIGIVTYLNPFIGHHNGDIVGKICAETGKSVREVVLERGLLTEAELDDIFSVQNLMHPAYKAKRYTDESEQ,seq_97cf9decf4e2e529,1.023333,0.010016979293500409,s^(-1),wildtype,SABIO, +fold5_WT_idx004256,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,4256,1.3.8.8,Rattus norvegicus,octanoyl-coa,NCCO/C=C/[C@H](N)C(=O)O,MVQLSRKATCNSHGQVSSYFLGWEEYEKNPYDVTKNPQGIIQMGLAENQLCFDLLESWLAQNTDAACFKRDGQSVFRELALFQDYHGLSSFKNAFADFMSENRGNRVSFDSNNLVLTAGATSANETLMFCLADPGDAFLLPTPYYPGFDRDLKWRTGVEIVPIQSSSTNGFRITKLALEEAYEQAKKLDLNVKGILITNPSNPLGTTTTQTELNILFDFITKNKNIHLVSDEIYSGTVFNSSEFISVMEILKNNQLENTDVLNRVHIVCSLSKDLGLPGFRVGAIYSNDKDVISAATKMSSFGLVSSQTQYLLSSLLSDKKFTKNYLRENQKRLKNRQRKLVLGLEAIGIKCLKSNAGLFCWVDMRPLLRSKTFEAEMDLWKKIVYEVKLNISPGSSCHCEEPGWFRVCFANMIDETLKLALKRLKMLVDDENSSRRCQKSKSERLNGSRKKTMSNVSNWVFRLSFHDREAEER,seq_bda0af09a7a9a520,0.47,-0.3279021420642826,s^(-1),wildtype,SABIO, +fold5_WT_idx004264,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,4264,1.3.8.8,Homo sapiens,myristoyl-coa,N[C@@H](CCSC[C@H]1OC(O)[C@H](O)[C@@H]1O)C(=O)O,MPLLDSFTVDHTRMEAPAVRVAKTMNTPHGDAITVFDLRFCVPNKEVMPERGIHTLEHLFAGFMRNHLNGNGVEIIDISPMGCRTGFYMSLIGTPDEQRVADAWKAAMEDVLKVQDQNQIPELNVYQCGTYQMHSLQEAQDIARSILERDVRINSNEELALPKEKLQELHI,seq_2735f6ee2087dab1,0.38,-0.42021640338318983,s^(-1),wildtype,SABIO, +fold5_WT_idx004280,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,4280,1.4.1.2,Escherichia coli,l-glutamate,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MTLPNPGSVLASLTELTQVNRTHALLRRVKDLSVNEFVCLLDFITAEFQQFLRAIELINNEALENMLEKVLEAITLKIGQILQAEHTAIFLVDYDKCQLWSKVPQDNGQKFLEIRTPITVGIPGHVASTGQYLNISETATHPLFSPELERQMGYKINNILCMPVVSSKDQIVAVVQLANKTGNIPFNRNDEESFRDFAASIGIILETCQSFYVAARNQRGVTALLRATQTLGQSLDLEATLQIVMEQARILMQADRSTLFLYRKEMGELWTKVAAAADTTQLIEIRIPANRGIVGYVASTGDALNISDAYKDPRFDPTTDRKTGYLTRNILCLPVFNSANELIGVTQLINKQQGSFTASDEEFMRAFNIQAGVALENARLFENVLLEKQYQKDILQSLSDAVISTDMAGRIVTINDAALELLGCPLGDANHKSNKLLWEQNLIGRVVWEIVPIENLQMRLEDSLKSGAKHYVPEQSLIVGIYQLQMSESRVLHETQDYSILTVRDRINPDIFLPWNLPQTPQSQFITPEEVQILERSINLTVNPLTNPEGGVRGGLVVLEDISQEKRLKTTMYRYLTPHVAEQVMALGEDALMVGERKEVTVLFSDIRGYTTLTENLGAAEVVSLLNQYFETMVEAVFNYEGTLDKFIGDALMAVFGAPLPLTENHAWQAVQSALDMRQRLKEFNQRRIIQAQPQIKIGIGISSGEVVSGNIGSHKRMDYTVIGDGVNLSSRLETVTKEYGCDIILSEFTYQLCSDRIWVRQLDKIRVKGKHQAVNIYELISDRSTPLDDNTQEFLFHYHNGRTAYLVRDFTQAIACFNSAKHIRPTDQAVNIHLERAYNYQQTPPPPQWDGVWTIFTK,seq_441df2b0d217a41d,0.1166667,-0.9330530862852668,s^(-1),wildtype,SABIO, +fold5_WT_idx004281,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,4281,1.4.1.20,Lysinibacillus sphaericus,l-phenylalanine,C[C@@](CO)(OP(=O)(O)O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=N)nc2O)[C@H](O)[C@@H]1O,MNQLPRVGLGTDVHPIEPGRPCWLVGLLFPSADGCAGHSDGDVAVHALCDAVLSAAGLGDIGEVFGVDDPRWQGVSGADMLRHVVVLITQHGYRVGNAVVQVIGNRPKIGWRRLEAQAVLSRLLNAPVSVSATTTDGLGLTGRGEGLAAIATALVVSLR,seq_184f5979a89ea987,1.8,0.25527250510330607,s^(-1),wildtype,SABIO, +fold5_WT_idx004330,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,4330,1.4.1.8,Streptomyces albus,l-valine,CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O,MYKIGIILGTRPEIIKMSPVIRELTTKKFFLIHTNQHYSENMDKIFFEELNLKKPDYNLNIGSGSHGDQTGRMLMEIEKVLLKEKPDFVLVQGDTNTVLAGALAASKLGIKIGHIEAGLRSFDRKMPEETNRVLTDHISEFLFAPTKTAANNILKEGISDEKIHIVGNTIVDATIQNLKIAEKNEKVCKFISKITKNEKYFLLTLHRAENTDNFEILSKLVTSINNISKKYEKNIIFPIHPRTHKKLNEFGLINKLENNHLIKIIEPVGYLEFLGLEKNAELIITDSGGLQEEACILNVPCVTLRENTERPETLDVNSNILAGSDPENILNCVEKMLKSNRHWNNPFGDGNSGKIIVNIVFGEKKP,seq_69262c39b6fb3347,3.4,0.5314789170422551,s^(-1),wildtype,SABIO, +fold5_WT_idx004412,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,4412,1.4.3.3,Sus scrofa,d-alanine,O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MSGMRVYLGADHAGYELKQRIIEHLKQTGHEPIDCGALRYDADDDYPAFCIAAATRTVADPGSLGIVLGGSGNGEQIAANKVPGARCALAWSVQTAALAREHNNAQLIGIGGRMHTVAEALAIVDAFVTTPWSKAQRHQRRIDILAEYERTHEAPPVPGAPA,seq_8a81ee3a83e544a8,47.0,1.6720978579357175,s^(-1),wildtype,BRENDA, +fold5_WT_idx004437,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,4437,1.4.3.3,Cyprinus carpio,d-alanine,CCCCCCCCCC/C=C/CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MAAVTWSRARCWCPSLLQVLRLPVTKLHLGRPAMRATQQDFENAMNQVKLLKKDPGNEVKLRLYALYKQATEGPCTMPKPGVFDFVNKAKWDAWNALGSLPKETARQNYVDLVSSLSSSSEASSQGKGGADGKAQESKGILVTSEGGITKITFNRPSKKNAITFQMYQDIILALKNASTDDTVITVFTGAGDYYSSGNDLTNFTSASGGMEEAANKGAIVLREFVNTFIDFPKPLVAVVNGPAVGISVTLLGLFDAVYASDRATFHTPFSHLGQSPEACSSYTFPKMMGSAKAAEMLLFGKKLTAREAWAQGLVTEVFPESTFETEVWTRLKTYAKLPPNSMRISKELIRKNEKEKLHAVNEEECTTLRARWLSEECINAIMSFVTRKPKL,seq_0fed1d453dfe9fd5,540.0,2.7323937598229686,s^(-1),wildtype,SABIO, +fold5_WT_idx004482,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,4482,1.5.1.1,Azospirillum brasilense,l-pipecolate,C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O,MQPTHTLTRLTVIGKLIIASSFFLSLAVQAQQCGQTAPLINERLSYMKDVAGYKAENHLPIEDRIQEEKVINSAMAQAESLGLNGESIKPLMVAQINAAKAIQYRYRADWLSQPEPGWQPKPLDDVRANIGELSTKILEQIAEELKTCKPAEMGDKAHFINTIRQHNLTSADVEAIFSTFNQVKLK,seq_f66914101e8c5673,70.0,1.845098040014257,s^(-1),wildtype,BRENDA, +fold5_WT_idx004607,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,4607,1.6.3.1,Pseudomonas fluorescens,nadph,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MTEKLSEQLQQLGEQNLEEKADYNMRYYKYLYKKSIEEPDKFWGELAEELITWYEPWKQAFVQEEGLLTKWFVGGKLNASYNAVDRHLNSHRKYKAAIFWESEKGEKKVVTYQDLFYEVNKWANALRELGVKKGDRVTIYMPLTPEGVIAKLAVARLGAIHSVVFAGFGAQALADRIADAGAKVVITADAYYRRGKLVELKKTVDEALNILGDKSPVQKVLVYKRTGTEIPFKEGRDVYFDEVGKYKYIEPVPVEATEPLFILYTSGTTGKPKGIVHSTGGYLVGTAVMLLWSYGLSQENDVLFNTSDIGWIVGHSYITYSPLVMGRSIVIYESAPDYPYPDKWAEMIEKYRATTFGTSATAIRTLMKYGEDYVKQHDLSSLRIIVTNGEPLNYAPWKWGLEVVGGGKVFMSHQWWQTETGGPNIGYIPGVVYLPMKSGPAVGFALPGNKVTVVNEEGKETKPRERGYLVMLPPFPPMMMIGMWNDPDNERLKKTYFSKFPGIYYPGDYAMIDEDGYIWVMGRADETIKVAAHRIGAGEVESIVTSHPAVAEAAAVGIPDPVKGEAVHLFVVLKVGYKPSPQLAREIQEHVRKYMGAIVTPEVHFVDKLPKTRSGKIMRRVIKAVMMGQSAGDITTLEDEASMDEIKKAVEEFKKSLSQ,seq_a407166a001e649e,8.0,0.9030899869919435,s^(-1),wildtype,SABIO, +fold5_WT_idx004616,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,4616,1.6.5.2,Homo sapiens,nadh,N[C@@H](CS)C(=O)O,MQSWSAPAIPVVPGRGPALRLFDSADRQVRPVTPGPTATMYVCGITPYDATHLGHAATYLTFDLVHRLWLDAGHTVQYVQNVTDVDDPLFERAERDGIDWRTLGDRETQLFREDMAALRVLPPHDYVAATDAIAEVVEMVEKLLASGAAYIVEDAEYPDVYFRADATAQFGYESGYDRDTMLTLFAERGGDPDRPGKSDQLDALLWRAERPGEPSWPSPFGRGRPGWHVECSAIALTRIGTGLDIQGGGSDLIFPHHEYSAAHAESVTGERRFARHYVHTGMIGWDGHKMSKSRGNLVLVSQLRAQGVDPSAIRLGLFSGHYREDRFWSNEVLDEANARLARWRSATALPEAPDATDVIARVRQYLADDLDTPKALAALDGWCTDALSYGGHDTESPRLVATTVDALLGVDL,seq_7bcda4d1d5d0db5e,3.15,0.4983105537896005,s^(-1),wildtype,BRENDA, +fold5_WT_idx004798,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,4798,2.1.1.374,Mycobacterium abscessus,2-heptyl-4-hydroxyquinoline-n-oxide,CCO,MRAIVLERFGIENIKIEDIDDESPGIPVKITMAGLNPVDYSTVNGNIMYGVKPMPHVPGSEAIGIAMADGNYIKRGDRVIIYNRIFDGTCEQCIKGNEHLCLNGGILGVASNGVYREMIKLPEMNLFKIPDSIDDHVAASMGVGALTAYRALKTMNIEAGKTILVYGAGNTGIFTAQLARIFGLETYVVSRKKDLERYNINVLDSVPEDFKADYIINPLGGSIFEESLRHIKTGGKIVTFGILTGREAKIDIGSLYANEIKIYGSTGGTRKDLLELIKIISMNRIYLPVEKTFSLWDLKEAMNYFKNRSTGRILLKA,seq_277a7b4efccb3877,0.00086,-3.065501548756432,s^(-1),wildtype,SABIO, +fold5_WT_idx004837,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,4837,2.1.1.45,Lactobacillus casei,dump,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MIKMSVLHRFYLFFLFTKFFHCYKISYVLKNAKLAPNHAIKNINSLNLLSENKKENYYYCGENKVALVTGAGRGIGREIAKMLAKSVSHVICISRTQKSCDSVVDEIKSFGYESSGYAGDVSKKEEISEVINKILTEHKNVDILVNNAGITRDNLFLRMKNDEWEDVLRTNLNSLFYITQPISKRMINNRYGRIINISSIVGLTGNVGQANYSSSKAGVIGFTKSLAKELASRNITVNAIAPGFISSDMTDKISEQIKKNIISNIPAGRMGTPEEVANLACFLSSDKSGYINGRVFVIDGGLSP,seq_6fc5c8d3c23b255b,265.0,2.423245873936808,s^(-1),wildtype,SABIO, +fold5_WT_idx004913,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,4913,2.1.2.1,Arabidopsis thaliana,"5,6,7,8-tetrahydrofolate",OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO,MSYQQKFRLDGERAVVTGGGRAIGLCCTEALAEAGAAVVVIERSEADAEQALALRNRGYDVEVRVGDVTDAARMDAIATELADGGRPATILVNNAGIGQSGIPAQDLTDADWLRMMDVNLNGVFWCSRAFGRSMISMKRGAIVNLGSMSGTICNRPQPQTAYNVSKAAVHHLTRSLAAEWAHHGIRVNAVAPTYIETPMVVAVEANRERIPLWLADTPMARMGTPEEVASAVLFLASGAASLMTGAIVNVDAGFTCW,seq_63b12378f55bf7c7,13.91,1.1433271299920464,s^(-1),wildtype,SABIO, +fold5_MD_idx005373,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,MD,5373,2.5.1.47,Aeropyrum pernix,hydrogen sulfide,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O,MAEVLRTLAGKPKCHALRPMILFLIMLVLVLFGYGVLSPRSLMPGSLERGFCMAVREPDHLQRVSLPRMVYPQPKVLTPCRKDVLVVTPWLAPIVWEGTFNIDILNEQFRLQNTTIGLTVFAIKKYVAFLKLFLETAEKHFMVGHRVHYYVFTDQPAAVPRVTLGTGRQLSVLEVRAYKRWQDVSMRRMEMISDFCERRFLSEVDYLVCVDVDMEFRDHVGVEILTPLFGTLHSGFYGSSREAFTYERRPQSQAYIPKDEGDFYYLGGFFGGSVQEVQRLTRACHQAMMVDQANGIEAVWHDESHLNKYLLRHKPTKVLSPEYLWDQQLLGWPAVLRKLRFTAVPKNHQAVRNP,seq_1721e756053b6c3f,0.004,-2.3979400086720375,s^(-1),wildtype,SABIO, +fold5_WT_idx005588,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,5588,2.7.1.1,Trypanosoma brucei,atp,O=C(O)C(=O)Cc1ccccc1,MTKIAMYNVSPIEVPYIEDWAKKNDVEIKTTDQALTSATVDLAEGCSSVSLKPLGPVDEEVVYQKLSEYGVKCIGLRIVGFNTINFDWTKKYNLLVTNVPVYSPRAIAEMTVTQAMYLLRKIGEFRYRMDHDHDFTWPSNLISNEIYNLTVGLIGVGHIGSAVAEIFSAMGAKVIAYDVAYNPEFEPFLTYTDFDTVLKEADIVSLHTPLFPSTENMIGEKQLKEMKKSAYLINCARGELVDTGALIKALQDGEIAGAGLDTLAGESSYFGHTGLTDSEIPEDYKTLAKMPNVVITPHSAFYTETSIRNMVQICLTDQLTIAKGGRPRSIVNL,seq_aeaf945ddc696d53,8.48,0.9283958522567138,s^(-1),wildtype,SABIO, +fold5_WT_idx005650,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,5650,2.7.1.145,Drosophila melanogaster,atp,O=C(O)CC(=O)C(=O)O,MARIPYKVAVIGTGRVGATFAYTMAVVPGIARMTLVDVVPGLAKGVMEDIKHAAAVFRRSITVEAFEDVSKVENADAIVITAGKPRKADMSRRDLANVNAQIIRDIGDKLRDRNPGALYVVVTNPVDVMTMVLDDVIGSKGTVIGTGTSLDTFRFRAAVSELLNVPIVAVDGYVVGEHGEEAFVAWSTVTIKGIHIDQYIKERNINISREQIEKYVKDVAASIIASQGATIWGPAATFQEIVVSHLANESKIIPISLPQNIEGVGRVAVSVPTIISGRLKPLVQLLNEEEQERLKRAAKAIRNVYESILT,seq_b0b7545af6706c03,444.0,2.6473829701146196,s^(-1),wildtype,SABIO, +fold5_WT_idx005773,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,5773,2.7.1.33,Helicobacter pylori,(r)-pantothenate,O=C(O)[C@H](O)[C@@H](O)CO,MSRNIGVIGLGAMGFGVAQSLLRAGFNVHACDLRPEVLQRFADAGGVPCASPAELGSRCDVVLTLVVNAQQTEAVLFGANGAAAAMQPGKLVIASATVPPGFAEALGRRLAEQGLLMLDAPVSGGAARAASGEMTMMTSGPAEAYSLAEDVLAAIAGKVYRLGAAHGAGSKVKIINQLLAGVHIAAAAEAMALGLREGVDPDALYDVITHSAGNSWMFENRVPHILKGDYTPLSAVDIFVKDLGMVLDTARHSKFPLPLSAAAHQMFMMASTAGHGGEDDSAVIKIFPGIELPGKAE,seq_0d83cf3ddd51d665,29.0,1.462397997898956,s^(-1),wildtype,SABIO, +fold5_WT_idx005905,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,5905,2.7.13.3,Anaeromyxobacter sp.,mg2+,OCC1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O,MKVLLIEKPGVASVVEKEIPVPGEDQTLVKVLACGICGTDYKIFSGGTNANYPVVPGHEIVGVVERSGVFEKGQMVVIDPNRSCGKCDYCRKGMSQFCENLQATGVTEPGGFAEYVLVENSQVYPVRNVPAERAVFAEPLSCVLEGVKMVKHGFYDRILVVGAGSIGVIFGLIFKKIFPGAEIVLAEKDEKRAEYVVQTFGLKVDEPKGEYDLTVECSGTVEGFKTCFEHTGKGGMLLQFSVISKDKMVEISPFEIYRKEMKILGSYLNPFTMKEAVKIIESGEFPFEKLVTDRLDLEGVKEYLSSHKKALMKGIFS,seq_4dc2c0135fe4b4d1,1.15,0.06069784035361165,s^(-1),wildtype,SABIO, +fold5_MD_idx006083,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,MD,6083,2.7.2.3,Saccharomyces cerevisiae,atp,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MEKFVLSLDEGTTSARAIIFDRESNIHGIGQYEFPQHYPRPGWVEHNPEEIWDAQLRAIKDAIQSARIEPNQIAAIGVTNQRETTLVWDKDGKPLYNAIVWQCRRTAEMVEEIKREYGTMIKEKTGLVPDAYFSASKLKWLLDNVPGLREKAEKGEVMFGTVDTFLIYRLTGEHVTDYSNASRTMLFNIKKLDWDDELLELFDIPESVLPEVRESSEVYGYTKKELLGAEIPVSGDAGDQQAALFGQAAFEAGMVKATYGTGSFILVNTDEMVLYSDNLLTTIAWGLNGRVSYALEGSIFVTGAAVQWLRDGIKIIKHASETEELATKLESNEGVYFVPAFVGLGAPYWDQFARGIIIGITRGTGREHLARATLEAIAYLTRDVVDEMEKLVQIKELRVDGGATANDFLMQFQADILNRKVIRPVVKETTALGAAYLAGLAVDYWADTREIAELWKAERIFEPKMDEKTRERLYKGWKEAVKRAMGWAKVVDSAKSN,seq_44ca176bd12851c9,6.74,0.8286598965353198,s^(-1),wildtype,SABIO, +fold5_WT_idx006092,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,6092,2.7.2.3,Saccharomyces cerevisiae,atp,O=C(O)CO,MEITNVMEYEEIARQKLPKMVYDYYASGAEDQWTLKENRNAFSRILFRPRILIDVSKIDMTTSVLGFKISMPIMIAPTAMQKMAHPEGEYATARAASAAGTIMTLSSWATSSVEEVASTGPGIRFFQLYVYRDRNVVAQLVRRAERAGFKAIALTVDTPRLGRREADIKNRFTLPPFLTLKNFEGLDLGKMDKSDDSGLSSYVAGQIDRTLSWKDIKWLQTITSLPILVKGVLTAEDTRLAIQNGAAGIIVSNHGARQLDYVPATIMALEEVVKAAQGRVPVFLDGGVRRGTDVFKALALGASGIFIGRPVVFSLAAEGEAGIRKVLQMLRDEFELTMALSGCRSLREITRDHIVTDWDLPRPVASARL,seq_4f1502e54b0fd17e,1.0,0.0,s^(-1),wildtype,SABIO, +fold5_WT_idx006350,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,6350,2.7.7.38,Escherichia coli,3-deoxy-d-manno-octulosonate,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MDKLFSMIEVEVNSQCNRTCWYCPNSVSKRKETGEMDPALYKTLMEQLSSLDFAGRISFHFYGEPLLCKNLDLFVGMTTEYIPRARPIIYTNGDFLTEKRLQTLTELGIQKFIVTQHAGAKHKFRGVYDQLAGADKEKVVYLDHSDLVLSNRGGILDNIPQASKANMSCMVPSNLAVVTVLGNVLPCFEDFNQKMVMGNIGEQHISDIWHNDKFTSFRKMLKEGHRGKSDLCKNCNNVSVQTEEQYDYVL,seq_daa861abb6b9073b,0.021,-1.6777807052660807,s^(-1),wildtype,SABIO, +fold5_MD_idx006396,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,MD,6396,2.7.7.69,Arabidopsis thaliana,phosphate,Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(O)O)O2)c(=O)nc1O,MAARRGALIVLEGVDRAGKSTQSRKLVEALCAAGHRAELLRFPERSTEIGKLLSSYLQKKSDVEDHSVHLLFSANRWEQVPLIKEKLSQGVTLVVDRYAFSGVAYTGAKENFSLDWCKQPDVGLPKPDLVLFLQLQLADAAKRGAFGHERYENGAFQERALRCFHQLMKDTTLNWKMVDASKSIEAVHEDIRVLSEDAIRTATEKPLGELWK,seq_0b241437ddbc6020,0.25,-0.6020599913279624,s^(-1),wildtype,SABIO, +fold5_WT_idx006495,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,6495,3.1.1.1,Escherichia coli,p-nitrophenyl propionate,CC(=O)N1c2ccc(O)cc2Oc2cc(O)ccc21,MGVPFFSSLRCMVDLGPCWAGGLTAEMKLLLALAGLLAILATPQPSEGAAPAVLGEVDTSLVLSSMEEAKQLVDKAYKERRESIKQRLRSGSASPMELLSYFKQPVAATRTAVRAADYLHVALDLLERKLRSLWRRPFNVTDVLTPAQLNVLSKSSGCAYQDVGVTCPEQDKYRTITGMCNNRRSPTLGASNRAFVRWLPAEYEDGFSLPYGWTPGVKRNGFPVALARAVSNEIVRFPTDQLTPDQERSLMFMQWGQLLDHDLDFTPEPAARASFVTGVNCETSCVQQPPCFPLKIPPNDPRIKNQADCIPFFRSCPACPGSNITIRNQINALTSFVDASMVYGSEEPLARNLRNMSNQLGLLAVNQRFQDNGRALLPFDNLHDDPCLLTNRSARIPCFLAGDTRSSEMPELTSMHTLLLREHNRLATELKSLNPRWDGERLYQEARKIVGAMVQIITYRDYLPLVLGPTAMRKYLPTYRSYNDSVDPRIANVFTNAFRYGHTLIQPFMFRLDNRYQPMEPNPRVPLSRVFFASWRVVLEGGIDPILRGLMATPAKLNRQNQIAVDEIRERLFEQVMRIGLDLPALNMQRSRDHGLPGYNAWRRFCGLPQPETVGQLGTVLRNLKLARKLMEQYGTPNNIDIWMGGVSEPLKRKGRVGPLLACIIGTQFRKLRDGDRFWWENEGVFSMQQRQALAQISLPRIICDNTGITTVSKNNIFMSNSYPRDFVNCSTLPALNLASWREAS,seq_48da005dbddcb2bf,186.0,2.2695129442179165,s^(-1),wildtype,SABIO, +fold5_WT_idx006497,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,6497,3.1.1.1,Sus scrofa,p-nitrophenyl butyrate,N[C@@H](Cc1ccc(O)cc1)C(=O)O,MTAPADTVHPAGQPDYVAQVATVPFRLGRPEELPGTLDELRAAVSARAGEAVRGLNRPGARTDLAALLAATERTRAALAPVGAGPVGDDPSESEANRDNDLAFGIVRTRGPVAELLVDAALAALAGILEVAVDRGSDLEDAAWQRFIGGFDALLGWLADPHSAPRPATVPGAGPAGPPVHQDALRRWVRGHHVFMVLAQGCALATACLRDSAARGDLPGAEASAAAAEALMRGCQGALLYAGDANREQYNEQIRPTLMPPVAPPKMSGLHWRDHEVLIKELAGSRDAWEWLSAQGSERPATFRAALAETYDSHIGVCGHFVGDQSPSLLAAQGSTRSAVGVIGQFRKIRLSALPEQPATQQGEPS,seq_e3da25aee1dd6abd,0.205,-0.6882461389442457,s^(-1),wildtype,SABIO, +fold5_WT_idx006626,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,6626,3.1.2.20,Homo sapiens,malonyl-coa,Oc1ccc(O)cc1,MADVVTEFGALTDYRKGGVEIIDDDPRNYVFSNVFEVAANAAPYERVAVGKNFEYVIESARAEGTSGWFSCAHDEFVLAMDGQIEVHLLKLDNSDAYVDPDSEGAVAIGEALPEGRKMGRIVLRRGHMALLPVGAAYRFYAEQPAAMLFQSIEGAVTVQKWGEICQTEAA,seq_2158e793dfa1a705,13.5,1.130333768495006,s^(-1),wildtype,SABIO, +fold5_WT_idx006628,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,6628,3.1.2.23,Arthrobacter sp.,"2,5-dihydroxybenzoyl-coa",CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1,MFFRVFLHFIRSHSATAVDFLPVMVHRLPVFKRYMGNTPQKKAVFGQCRGLPCVAPLLTTVEEAPRGISARVWGHFPKWLNGSLLRIGPGKFEFGKDKYNHWFDGMALLHQFRMAKGTVTYRSKFLQSDTYKANSAKNRIVISEFGTLALPDPCKNVFERFMSRFELPGKAAAMTDNTNVNYVRYKGDYYLCTETNFMNKVDIETLEKTEKVDWSKFIAVNGATAHPHYDLDGTAYNMGNSFGPYGFSYKVIRVPPEKVDLGETIHGVQVICSIASTEKGKPSYYHSFGMTRNYIIFIEQPLKMNLWKIATSKIRGKAFSDGISWEPQCNTRFHVVEKRTGQLLPGRYYSKPFVTFHQINAFEDQGCVIIDLCCQDNGRTLEVYQLQNLRKAGEGLDQVHNSAAKSFPRRFVLPLNVSLNAPEGDNLSPLSYTSASAVKQADGTIWCSHENLHQEDLEKEGGIEFPQIYYDRFSGKKYHFFYGCGFRHLVGDSLIKVDVVNKTLKVWREDGFYPSEPVFVPAPGTNEEDGGVILSVVITPNQNESNFILVLDAKNFEELGRAEVPVQMPYGFHGTFIPI,seq_3df5c10851ee604f,0.0053,-2.275724130399211,s^(-1),wildtype,SABIO, +fold5_WT_idx006793,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,6793,3.1.3.89,Saccharomyces cerevisiae,co2+,O=C(O)c1ccc(O)cc1,MAVQAPSKTYGFQKAPIQLTFVVVGAGLGGVAASICLRLAGHRVILLEAATELGEVGAGIQIPPPSTKILKAIGVLDAVDKVSIHPHDILVKKYKGELLSTQNLVPYVSEKYDGMYLHIHRADYHKVLVDRAEELGVEIHTNSRVVDIDFEKATVTTATGKQYSGDVIVGYDGVRSQTRALLTGDSSGAYDTGDLAYRALIKVEDMKKVPGLEKFYANPNINFWWGPTMHIVMYFLHEGEICNVVALCPDTLPKGVLKQDASQEELLDLVKGWDQDLTTVFKLITSVSKWRLQDSRELKTWVNSKTGNFIILGDASHSTLPYLASGASQAVEDGAVLAGLFSKIESRDQIPQLLQMTENLRKWRSSQVVRGSHQCQDIYHLPDGELQEIRDSYLYDKQPELGCPNRFADPVFQDFLWGYNAFDEVERAWKEFKAGGNPTYTYPNLYKPKSSGEKDVSGGGAAATLAAGNTPAAPLSASG,seq_6cafe26db26bf469,0.136,-0.8664610916297825,s^(-1),wildtype,SABIO, +fold5_WT_idx006863,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,6863,3.2.1.177,Sulfolobus solfataricus,p-nitrophenyl-alpha-d-glucoside,C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12,MLAAMGSLAAALWAVVHPRTLLLGTVAFLLAADFLKRRRPKNYPPGPWRLPFLGNFFLVDFEQSHLEVQLFVKKYGNLFSLELGDISAVLITGLPLIKEALIHMDQNFGNRPVTPMREHIFKKNGLIMSSGQAWKEQRRFTLTALRNFGLGKKSLEERIQEEAQHLTEAIKEENGQPFDPHFKINNAVSNIICSITFGERFEYQDSWFQQLLKLLDEVTYLEASKTCQLYNVFPWIMKFLPGPHQTLFSNWKKLKLFVSHMIDKHRKDWNPAETRDFIDAYLKEMSKHTGNPTSSFHEENLICSTLDLFFAGTETTSTTLRWALLYMALYPEIQEKVQAEIDRVIGQGQQPSTAARESMPYTNAVIHEVQRMGNIIPLNVPREVTVDTTLAGYHLPKGTMILTNLTALHRDPTEWATPDTFNPDHFLENGQFKKREAFMPFSIGKRACLGEQLARTELFIFFTSLMQKFTFRPPNNEKLSLKFRMGITISPVSHRLCAVPQV,seq_dbef019cc7b33033,0.0027,-2.5686362358410126,s^(-1),wildtype,SABIO, +fold5_WT_idx006890,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,6890,3.2.1.20,Aspergillus nidulans,isomaltose,CC(O)C(O)C1CNc2[nH]c(=N)nc(O)c2N1,MEEKEILWNEAKAFIAACYQELGKEEEVKDRLADIKSEIDLTGSYVHTKEELEHGAKMAWRNSNRCIGRLFWNSLNVIDRRDVRTKEEVRDALFHHIETATNNGKIRPTITIFPPEEKGEKQVEIWNHQLIRYAGYESDGERIGDPASCSLTAACEELGWRGERTDFDLLPLIFRMKGDEQPVWYELPRSLVIEVPITHPDIEAFSDLELKWYGVPIISDMKLEVGGIHYNAAPFNGWYMGTEIGARNLADEKRYDKLKKVASVIGIAADYNTDLWKDQALVELNKAVLHSYKKQGVSIVDHHTAASQFKRFEEQEEEAGRKLTGDWTWLIPPISPAATHIFHRSYDNSIVKPNYFYQDKPYE,seq_5f261369c533f3f8,0.183,-0.7375489102695706,s^(-1),wildtype,SABIO, +fold5_WT_idx006934,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,6934,3.2.1.21,Homo sapiens,eriodictyol 7-o-beta-d-glucoside,CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2,MTTETIQSNANLAPLPPHVPEHLVFDFDMYNPSNLSAGVQEAWAVLQESNVPDLVWTRCNGGHWIATRGQLIREAYEDYRHFSSECPFIPREAGEAYDFIPTSMDPPEQRQFRALANQVVGMPVVDKLENRIQELACSLIESLRPQGQCNFTEDYAEPFPIRIFMLLAGLPEEDIPHLKYLTDQMTRPDGSMTFAEAKEALYDYLIPIIEQRRQKPGTDAISIVANGQVNGRPITSDEAKRMCGLLLVGGLDTVVNFLSFSMEFLAKSPEHRQELIERPERIPAACEELLRRFSLVADGRILTSDYEFHGVQLKKGDQILLPQMLSGLDERENACPMHVDFSRQKVSHTTFGHGSHLCLGQHLARREIIVTLKEWLTRIPDFSIAPGAQIQHKSGIVSGVQALPLVWDPATTKAV,seq_444e81a39effe888,2.75,0.43933269383026263,s^(-1),wildtype,SABIO, +fold5_WT_idx007012,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,7012,3.2.1.37,Thermoanaerobacter saccharolyticum,"3,4-dinitrophenyl-beta-d-xylopyranoside",O=C(O)CCC(=O)C(=O)O,MNPADLPDTLDVAPLTGETGEPCSFGILIKPCRAGRHIGELSVTWLRALVYSHQLVVLRGFDHFASSDSLTRYCATFGEIMMWPYGAVLELVEHANPDDHIFANSYVPLHWDGMYLDTVPEFQLFQCVHAAGDMQGGRTTFSSTNAALRIATPAVRELWARAHGRYQRSVELYSNTVEAPIIGIHPLREFPVIRFCEPPDENDATFLNPSSYSFGGINKDEEEMLLVSLMKTLRDPRVYYAHQWQTGDFVLSDNLSLLHGREQYTHHSGRHLRRVHIHGRPQIANHHLVRSE,seq_670976ad646d9450,0.22,-0.6575773191777937,s^(-1),wildtype,SABIO, +fold5_WT_idx007078,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,7078,3.3.2.10,Caenorhabditis elegans,12(13)-epome,CC(=O)C(=O)[O-],MAAVSGLVRRPLREVSGLLKRRFHWTAPAALQVTVRDAINQGMDEELERDEKVFLLGEEVAQYDGAYKVSRGLWKKYGDKRIIDTPISEMGFAGIAVGAAMAGLRPICEFMTFNFSMQAIDQVINSAAKTYYMSGGLQPVPIVFRGPNGASAGVAAQHSQCFAAWYGHCPGLKVVSPWNSEDAKGLIKSAIRDNNPVVVLENELMYGVPFEFPPEAQSKDFLIPIGKAKIERQGTHITVVSHSRPVGHCLEAAAVLSKEGVECEVINMRTIRPMDMETIEASVMKTNHLVTVEGGWPQFGVGAEICARIMEGPAFNFLDAPAVRVTGADVPMPYAKILEDNSIPQVKDIIFAIKKTLNI,seq_56769b5578058b86,0.077,-1.1135092748275182,s^(-1),wildtype,SABIO, +fold5_WT_idx007129,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,7129,3.4.11.9,Ashbya gossypii,mn2+,C[C@H](O)C=O,MSVPVQHPMYIDGQFVTWRGDAWIDVVNPATEAVISRIPDGQAEDARKAIDAAERAQPEWEALPAIERASWLRKISAGIRERASEISALIVEEGGKIQQLAEVEVAFTADYIDYMAEWARRYEGEIIQSDRPGENILLFKRALGVTTGILPWNFPFFLIARKMAPALLTGNTIVIKPSEFTPNNAIAFAKIVDEIGLPRGVFNLVLGRGETVGQELAGNPKVAMVSMTGSVSAGEKIMATAAKNITKVCLELGGKAPAIVMDDADLELAVKAIVDSRVINSGQVCNCAERVYVQKGIYDQFVNRLGEAMQAVQFGNPAERNDIAMGPLINAAALERVEQKVARAVEEGARVAFGGKAVEGKGYYYPPTLLLDVRQEMSIMHEETFGPVLPVVAFDTLEDAISMANDSDYGLTSSIYTQNLNVAMKAIKGLKFGETYINRENFEAMQGFHAGWRKSGIGGADGKHGLHEYLQTQVVYLQS,seq_28b27cb7a219c2c3,1895.0,3.2776092143040914,s^(-1),wildtype,SABIO, +fold5_WT_idx007131,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,7131,3.4.11.9,Gibberella zeae,phe-pro-ala,CC(=O)C=O,MSEQIPKTQKAVVFDTNGGQLVYKDYPVPTPKPNELLIHVKYSGVCHTDLHAWKGDWPLATKLPLVGGHEGAGVVVGMGENVKGWKIGDFAGIKWLNGSCMSCEFCQQGAEPNCGEADLSGYTHDGSFEQYATADAVQAAKIPAGTDLANVAPILCAGVTVYKALKTADLAAGQWVAISGAGGGLGSLAVQYARAMGLRVVAIDGGDEKGEFVKSLGAEAYVDFTKDKDIVEAVKKATDGGPHGAINVSVSEKAIDQSVEYVRPLGKVVLVGLPAHAKVTAPVFDAVVKSIEIKGSYVGNRKDTAEAIDFFSRGLIKCPIKIVGLSDLPEVFKLMEEGKILGRYVLDTSK,seq_1359484f76b4ca59,18.17,1.2593549273080344,s^(-1),wildtype,SABIO, +fold5_MD_idx007212,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,MD,7212,3.5.1.11,Escherichia coli,ethyl 2-phenylacetate,N=C(N)NCCC[C@H](N=C(O)[C@H](Cc1ccccc1)N=C(O)[C@@H]1CCCN1C(=O)[C@H](CO)N=C(O)[C@H](Cc1ccccc1)N=C(O)CN=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)C(=O)O,MAQACWGCYPWLVLICACAWGHPKSLNQREDVRNCSTSPPYLPVTAVNTTAQLTALREQMLTQNLSAYIIPDTDAHMSEYIGECDQRRAWITGFIGSAGIAVVTERKAALWTDSRYWTQAERQMDCNWELHKEVSTGHIVTWLLTEIPVGGRVGFDPFLFSIDSWESYDVALQDADRELVSITVNLVDLVWGSERPPLPNAPIYALQEAFAGSTWQEKVSNIRSQMQKHHERPTAVLLSALDETAWLFNLRSSDIPYNPFFYSYTLLTDSSIRLFANKSRFSSETLQYLNSSCNSSMCVQLEDYSQIRDSIQAYTSGDVKIWIGTRYTSYGLYEVIPKEKLVEDDYSPVMITKAVKNSREQALLKASHVRDAVAVIRYLAWLEKNVPTGTVDEFSGAKRVEEFRGEEEFFSGPSFETISASGLNAALAHYSPTKELHRKLSSDEMYLLDSGGQYWDGTTDITRTVHWGTPSAFQKEAYTRVLIGNIDLSRLVFPAATSGRVVEAFARKALWDVGLNYGLGTGHGIGNFLCVHEWPVGFQYGNIPMAEGMFTSIEPGYYQDGEFGIRLEDVALVVEAKTKYPGTYLTFEVVSLVPYDRKLIDVSLLSPEQLQYLNRYYQAIREKVGPELQRRGLLEELSWLQRHTEPLSARAAPTTSLGSLMTVSALAILGWSV,seq_5a60fbbf1219899a,1.82,0.2600713879850748,s^(-1),wildtype,SABIO, +fold5_WT_idx007234,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,7234,3.5.1.16,Escherichia coli,acetate,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MPIATINPATGETVKTFTAATDDEVDAAIARAHRRFADYRQTSFAQRARWANATADLLEAEADQAAAMMTLEMGKTLAAAKAEALKCAKGFRYYAENAEALLADEPADAAKVGASAAYGRYQPLGVILAVMPWNFPLWQAVRFAAPALMAGNVGLLKHASNVPQCALYLADVIARGGFPDGCFQTLLVSSGAVEAILRDPRVAAATLTGSEPAGQSVGAIAGNEIKPTVLELGGSDPFIVMPSADLDAAVSTAVTGRVQNNGQSCIAAKRFIVHADIYDDFVDKFVARMAALRVGDPTDPDTDVGPLATEQGRNEVAKQVEDAAAAGAVIRCGGKRLDRPGWFYPPTVITDISKDMALYTEEVFGPVASVFRAANIDEAVEIANATTFGLGSNAWTRDETEQRRFIDDIVAGQVFINGMTVSYPELPFGGVKRSGYGRELSAHGIREFCNIKTVWIA,seq_c898453ebb6b5685,2.7,0.43136376415898736,s^(-1),wildtype,SABIO, +fold5_MD_idx007247,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,MD,7247,3.5.1.2,Escherichia coli,l-glutamine,CSCC[C@H](N=C(O)[C@H](Cc1c[nH]c2ccccc12)N=C(O)CN=C(O)[C@H](Cc1ccc(O)cc1)N=C(O)[C@H](C)N=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](CC(C)C)N=C(O)[C@H](Cc1c[nH]c2ccccc12)N=C(O)[C@@H]1CCCN1C(=O)CN=C(O)[C@@H]1CCC(O)=N1)C(O)=N[C@@H](CC(=O)O)C(O)=N[C@@H](Cc1ccccc1)C(=N)O,MDARHQPWFLVFATFLLVSGLPAPEKFVKDIDGGIDQDIFDINQGLGLDLFEGDIKLEANGKNSIIGDHKRWPHTIPYVLEDSLEMNAKGVILNAFERYRLKTCIDFKPWSGEANYISVFKGSGCWSSVGNIHAGKQELSIGTNCDRIATVQHEFLHALGFWHEQSRADRDDYVIIVWDRIQPGYEHNFNIYNDSVSDSLNVPYDYTSVMHYSKTAFQNGTESTIVTRISEFEDVIGQRMDFSDYDLLKLNQLYNCTSSLSFMDSCDFELENICGMIQSSGDSADWQRVSQVLSGPESDHSKMGQCKDSGFFMHFNTSILNEGATAMLESRLLYPKRGFQCLEFYLYNSGSGNDQLNIYTREYTTGQQGGVLTLQRQIKEVPIGSWQLHYVTLQVTKKFRVVFEGLRGPGTSSGGLSIDDINLSETRCPHHIWHIQNFTQILGGQDTSVYSPPFYSSKGYAFQIYMDLRSSTNVGIYFHLISGANDDQLQWPCPWQQATMTLLDQNPDIRQRMFNQRSITTDPTMTSDNGSYFWDRPSKVGVTDVFPNGTQFSRGIGYGTTVFITRERLKSREFIKGDDIYILLTVEDISHLNSTSAVPDPVPTLAVHNACSEVVCQNGGICVVQDGRAECKCPAGEDWWYMGKRCEKRGSTRDTVIIAVSSTVTVFAVMLIITLVSVYCTRRKYRKKARANTAAMTLENQHAF,seq_ecf95a5fcc072ebf,17.8,1.250420002308894,s^(-1),wildtype,SABIO, +fold5_WT_idx007387,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,7387,3.5.2.6,Staphylococcus aureus,ampicillin,O[C@@H]1C(c2ccccc2)=CC=C[C@@H]1O,MKLTGEVALITGGASGLGRALVDRFVAEGARVAVLDKSAERLRELEVAHGGNAVGVVGDVRSLQDQKRAAERCLAAFGKIDTLIPNAGIWDYSTALADLPEDKIDAAFDDIFHVNVKGYIHAVKACLPALVSSRGSVVFTISNAGFYPNGGGPLYTATKHAVVGLVRQMAFELAPHVRVNGVAPGGMNTDLRGPSSLGLSEQSISSVPLADMLKSVLPIGRMPALEEYTGAYVFFATRGDSLPATGALLNYDGGMGVRGFLTAAGGADLPEKLNINREGQE,seq_ece49a94962f7630,0.38,-0.42021640338318983,s^(-1),wildtype,SABIO, +fold5_MD_idx007409,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,MD,7409,3.5.2.6,Bacillus cereus,imipenem,N=C(O)N[C@@H](CC(=O)O)C(=O)O,MNYLFKNGRYMNEEGKIVATDLLVQDGKIAKVAENITADNAEVIDVNGKLIAPGLVDVHVHLREPGGEHKETIETGTLAAAKGGFTTICAMPATRPVPDCREHMEDLQNRIKEKAHVNVLPYGAITVRQAGSEMTDFETLKELGAFAFTDDGVGVQDASMMLAAMKRAAKLNMAVVAHCEENTLINKGCVHEGKFSEKHGLNGIPSVCESVHIARDILLAEAADCHYHVCHVSTKGSVRVIRDAKRAGIKVTAEVTPHHLVLCEDDIPSADPNFKMNPPLRGKEDHEALIEGLLDGTIDMIATDHAPHTAEEKAQGIERAPFGITGFETAFPLLYTNLVKKGIITLEQLIQFLTEKPADTFGLEAGRLKEGRTADITIIDLEQEEEIDPTTFLSKGKNTPFAGWKCQGWPVMTIVGGKIAWQKESALV,seq_f9f19db71bec982c,1.4,0.14612803567823798,s^(-1),wildtype,SABIO, +fold5_WT_idx007425,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,7425,3.5.2.6,Aeromonas hydrophila,imipenem,CCCCC/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MIIKPRVRGFICVTAHPTGCEANVKKQIDYVTTEGPIANGPKRVLVIGASTGYGLAARITAAFGCGADTLGVFFERPGEEGKPGTSGWYNSAAFHKFAAQKGLYAKSINGDAFSDEIKQLTIDAIKQDLGQVDQVIYSLASPRRTHPKTGEVFNSALKPIGNAVNLRGLDTDKEVIKESVLQPATQSEIDSTVAVMGGEDWQMWIDALLDAGVLAEGAQTTAFTYLGEKITHDIYWNGSIGAAKKDLDQKVLAIRESLAAHGGGDARVSVLKAVVTQASSAIPMMPLYLSLLFKVMKEKGTHEGCIEQVYSLYKDSLCGDSPHMDQEGRLRADYKELDPEVQNQVQQLWDQVTNDNIYQLTDFVGYKSEFLNLFGFGIDGVDYDADVNPDVKIPNLIQG,seq_eb1a451527937238,0.27,-0.5686362358410126,s^(-1),wildtype,SABIO, +fold5_WT_idx007493,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,7493,3.5.2.6,Escherichia coli,penicillin g,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MPKLIKERVPTPERPVEERIKDFKEVNLGYTFELAKKEAERCLQCPPEYAPCIKGCPVHINIPAFIAKIKEGDIKGALRIIWNDNTLPAITGRVCPQEDQCEGACVVGKVGDPVNIGKLERFVADYAREHGIEEELLREFTEKCDGSKGKVAVVGAGPAGLTCAGELAKMGYKVTIFEALHKPGGVLAYGIPEFRLPKEILDHELKKLKMLGVEIRTDHVVGKTVTLDELLQEYDAVFIGTGAGTPKLLNIPGILLDRIYSANEFLTRINLMKAYEFPEYDTPIAVGKKVIVIGAGNTAMDAARSALRLGAEVTIAYRRGREDMTAREEEIKHAEEEGVKFEFFLQPVEFIGDENGRVKAVKFERTKPLEERDSKGKRKIVGTGEYVTLEADTVIIAIGLEPNKIITEDGRLKTNPDGTIVVDENLMTSIPGVFAGGDAIRGEATVILAMGDGKRAAKAIDEYIRRKRGQNS,seq_6cfc7e5a275298fd,26.8,1.428134794028789,s^(-1),wildtype,SABIO, +fold5_WT_idx007591,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,7591,3.5.2.6,Escherichia coli,piperacillin,NCCCC[C@H](N)C(=O)O,MEPRVGNWKLFAVSVLFLTLYPGHAAGVSPKEHLAMCLKDDDYQVLLDTLENGLPPIDTSHHVVIVGAGIAGLTAAWLLEQAGHRVTILEASGRVGGRVETYRNEEENWYAELGAMRIPSSHKMVHWFAATLKVELNEFIMDDPDTFYFVNGVLAKTETVKNNPDILNYNVAVEEKGKSADQLLEEALKTVKDFVVENSCKDALVKYSGYSVKDYLVEEGLSSEAVRMIGDLLNEQSLMYTALSEMIYDQADVNDDVIYSEVTGGSDLLSTALGNDLKVTPILLNSKVKLIKQSEEGVTVSYETGQPSSLKAISADRVLVTTTTKAALFMDFDPTLPAKKMEALRAAHYDSSTKILLTFSERFWEKDGIKGGKSITDGPTRYIYYPTNNFPKNETIGILLASYTWSDDSLLFLGVSDEDLKEMALRDVAKIHGEHVKSLCTGVVVKKWSQDPHSLGAFALFTPYQHVEYAEELFKSEGRVHFAGEHTAFPHAWIETSMKSAIRAATNINQEAARTQHDEF,seq_2bfe98b3c63808b3,4.7,0.6720978579357175,s^(-1),wildtype,SABIO, +fold5_WT_idx007726,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,7726,3.5.2.6,Stenotrophomonas maltophilia,moxalactam,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MEILPIPAESFKVGFIGAGKMAESIARGVVASGVLPPNRICTAVHSNLNRRDVFESFGVNVFSTSEEVVKESDVVIFSVKPQVVKKAVTELKSKLSKNKILVSVAAGIKLNDLQEWSGQDRFIRVMPNTPAAVGEAASVMSLGTGATEEDGAIVAMLFGAVGKILKADEKMFDAVTGLSGSGPAYIFLAIEALADGGVAAGLPRELALSLASQTVSSWSCNDG,seq_9514edcc16846ef5,694.0,2.841359470454855,s^(-1),wildtype,SABIO, +fold5_WT_idx007788,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,7788,3.5.2.6,Pseudomonas aeruginosa,zn2+,N=c1nc(O)c2c([nH]1)NCC(CN(C=O)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2,MKIAVIGQSLFGQEVYKELKNEGHMIVGVFTIPDKDGKVDPLAIEAEKDGVPVFKFPRWRLKGKAITEVVDQYKAVGAELNVLPFCSQFIPMEVIDHPKHGSIIYHPSLLPRHRGASAINWTLIHGDKKGGFTVFWADDGLDTGPILLQRECDVEPNDNVNSIYKRFLFPEGVKGMVEAVRLIATGKAPRIKQPEEGATYECIQKKENSKIDWNQPAEAIHNWIRGNDRVPGAWAEIDGKSVSFYGSTLLENDHFSSNGQPLEIPGASRAALVTKNGLVLFGNDGKMLLVKNLQFEDGKMIPGSQYFKAGVTSTVELSEDENRFAEQMRVVWKSILTNVEKIEDTTDFFKSGAASMDVVRLVEEVKLRAAQLQLQNEDVYMATSFQEFIQMCVRKLRGEDEEEEFNVDYVEKKLNNMTIHIPHQLFINGEFVDAEGGKTYKSINPTDGQAICDVSLAQISDVEKAVAAAKEAFEEGEWGKMNPRDRGKLLYKLADLMEQHQEELATIESIDSGAVYTLALKTHIGMSIQTFRYFAGWCDKIQGCTIPINQARPNRNLTFTKKEPIGVCGIVIPWNYPLMMLAWKTAACLAAGNTVVLKPAQVTPLTALKFAELTALAKFPKGVVNILPGSGSLVGQRLSDHPDVRKLGFTGSTEIGKHIMKSCAVSNVKKVSLELGGKSPLIIFNDCDLDKAVRMGMSSVFFNKGENCIAAGRLFIEESIHDIFLERVVSEIRKMKIGDPLDRSTDHGPQNHKAHLDKLVEYCEKGVKEGAKLVCGGKQVERPGFFFEPTVFTDVQDHMYIAVEESFGPVMIISKFSNGEVDKVLQRANATEFGLASGVFTRDISKALYVSEKLQAGTVFINTYNKTDVAAPFGGFKQSGFGKDLGQEALNEYLKTKCVTVEY,seq_b4ea21e1ab792d6d,97.0,1.9867717342662448,s^(-1),wildtype,SABIO, +fold5_WT_idx007901,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,7901,3.5.3.13,Pseudomonas aeruginosa,n-formimino-l-glutamate,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MPHIDNDVKLDFKDVLLRPKRSTLKSRSEVDLTRSFSFRNSKQTYSGVPIIAANMDTVGTFEMAKVLCKFSLFTAVHKHYSLVQWQEFAGQNPDCLEHLAASSGTGSSDFEQLEQILEAIPQVKYICLDVANGYSEHFVEFVKDVRKRFPQHTIMAGNVVTGEMVEELILSGADIIKVGIGPGSVCTTRKKTGVGYPQLSAVMECADAAHGLKGHIISDGGCSCPGDVAKAFGAGADFVMLGGMLAGHSESGGELIERDGKKYKLFYGMSSEMAMKKYAGGVAEYRASEGKTVEVPFKGDVEHTIRDILGGIRSTCTYVGAAKLKELSRRTTFIRVTQQVNPIFSEAC,seq_fe4f64357200e822,0.265,-0.5767541260631921,s^(-1),wildtype,SABIO, +fold5_WT_idx007903,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,7903,3.5.3.18,Bos taurus,n(omega)-methyl-l-arginine,O=N[O-],MGAAGSSALARFVLLAQSRPGWLGVAALGLTAVALGAVAWRRAWPTRRRRLLQQVGTVAQLWIYPVKSCKGVPVSEAECTAMGLRSGNLRDRFWLVINQEGNMVTARQEPRLVLISLTCDGDTLTLSAAYTKDLLLPIKTPTTNAVHKCRVHGLEIEGRDCGEATAQWITSFLKSQPYRLVHFEPHMRPRRPHQIADLFRPKDQIAYSDTSPFLILSEASLADLNSRLEKKVKATNFRPNIVISGCDVYAEDSWDELLIGDVELKRVMACSRCILTTVDPDTGVMSRKEPLETLKSYRQCDPSERKLYGKSPLFGQYFVLENPGTIKVGDPVYLLGQ,seq_3159df18adf489c1,0.1,-1.0,s^(-1),wildtype,SABIO, +fold5_WT_idx007907,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,7907,3.5.3.6,Mycoplasma arthritidis,l-arginine,CN1C=CC(C2C=CN(C)C=C2)C=C1,MNKRIVTTALALATLLGVALLSGCQDVSTELKAPKYKTGIAETETKMSAFKGQFPQQYASYMKNNEDRIMTDYKGSVPYHKNDNVNPLPKGFKHAQPYLKNLWLGYPFMYEYNETRGHTYAIDDFLNIDRINRFAADGKGNLPATCWNCKTPKMMEWVSQYGDKFWSMDVNEFRAKDKINAHDETIGCANCHDPATMELRLYSEPLKDWLKRSGKDWQKMSRNEKRTLVCAQCHVEYYFTHKDNGPAAKPVFPWDNGFNPEDMYQYYKGHGAKGPDGKPGPFVDWVHAASKVPMIKMQHPEYETFQDGPHGAAGVSCADCHMQYVREDGKKISSHWMTSPMKDPEMRACRQCHADKTGEYLRQRVLYTQQKTFDQLLKAQEMSVKAHEAVRLANAYEGHRAANYEALMAEAREMVRKGQLFWDYVSAENSVGFHNPAKALDTLMTSMECSQKAVDLATEATDFGIAPALAGDIKKLVPPILTLSRKLQQDPEFLKQNPWTRLLPALPKAEQVWE,seq_8c81bbde6c95f2d5,738.0,2.8680563618230415,s^(-1),wildtype,SABIO, +fold5_WT_idx007912,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,7912,3.5.4.10,Homo sapiens,1-(5'-phosphoribosyl)-5-formamido-4-imidazolecarboxamide,[No],MNSEPVYPRFPFARPSGDEPPAEFHRLLRECPVSRVELWDGSHPWLVVKHKDVCEVLTDPRLSKVRQRDGFPEMSPGGKAAARNRPTFVDMDAPDHMHQRSMVSAFFNDEYVESRLPFIRDTVQHYLDRLIRAGKDGKEVDLVKHFALPIPSHIIYDILGIPIEDFEYLSGCDATRTNGSSTAAAAQAANKEILEYLERLVDKKTTNPSHDVISTLVIQQLKPGHIEKLDVVQIAFLLLVAGNATVVSMIALGVVTLLEHPDQLSRLLEDPSLSNLFVEELCRFHTASALATRRVATVDIELRGQKIRAGEGIIASNQAANRDPEVFPDPDTFDMFRKRGPEEALGFGYGDHRCIAEMLARAELETVFSTLFQTLPSLKLAIPKSEIQWTPPTRDVGIVGLPVTWDRD,seq_796c486ec0e44a71,166.7,2.2219355998280053,s^(-1),wildtype,SABIO, +fold5_WT_idx007973,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,7973,3.6.1.53,Rattus norvegicus,adp,O=C1O[C@H]([C@@H](O)CO)C(=O)C1=O,MSGDATRTLGKGSQPPGPVPEGLIRIYSMRFCPYSHRTRLVLKAKDIRHEVVNINLRNKPEWYYTKHPFGHIPVLETSQCQLIYESVIACEYLDDAYPGRKLFPYDPYERARQKMLLELFCKVPHLTKECLVALRCGRECTNLKAALRQEFSNLEEILEYQNTTFFGGTCISMIDYLLWPWFERLDVYGILDCVSHTPALRLWISAMKWDPTVCALLMDKSIFQGFLNLYFQNNPNAFDFGLC,seq_44ab2f520f1e6fc8,0.011,-1.958607314841775,s^(-1),wildtype,SABIO, +fold5_WT_idx007978,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,7978,3.6.1.56,Homo sapiens,2-hydroxy-datp,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MSGDATRTLGKGSQPPGPVPEGLIRIYSMRFCPYSHRTRLVLKAKDIRHEVVNINLRNKPEWYYTKHPFGHIPVLETSQCQLIYESVIACEYLDDAYPGRKLFPYDPYERARQKMLLELFCKVPHLTKECLVALRCGRECTNLKAALRQEFSNLEEILEYQNTTFFGGTCISMIDYLLWPWFERLDVYGILDCVSHTPALRLWISAMKWDPTVCALLMDKSIFQGFLNLYFQNNPNAFDFGLC,seq_44ab2f520f1e6fc8,0.0175,-1.7569619513137056,s^(-1),wildtype,SABIO, +fold5_WT_idx007994,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,7994,3.6.1.8,Mycobacterium tuberculosis,gtp,[O-][Cl+2]([O-])[O-],MSTDSDAETVDLADGVDHQVAMVMDLNKCIGCQTCTVACKSLWTEGGGRDYMYWNNVETKPGKGYPRNWEESGGGWKSSEHKERKPGQIPDKEDYGDAWEFNHEEIMYNGSDRPLRPDSDPEWGPNWDEDQGTGEYPNSYYFYLPRICNHCTHPSCVEACPRKAIYKREEDGIVLIDQERCRGYRYCVEGCPYKKVYYNATQKTSEKCIFCYPRIEGEGPDGKTFAPACAEDCPPQLRLVGFLDDEQGPIHKLVEEYEVALPLHPEYQTQPNVYYIPPFAPPQHSEDGESVDVDRIPRNYLEELFGERVHDALDTIEREREKVNRGGGSELLDMLTDTNPARKFRLEVFDDD,seq_0b3d9ca3d7f3f229,46.0,1.662757831681574,s^(-1),wildtype,SABIO, +fold5_MD_idx008009,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,MD,8009,3.6.1.9,Mus musculus,ctp,N=C(O)N=C1N=C(O)NC1(O)C(=O)O,MIALSQFNSLSKDEAAGLLAPCVALPAWGETLVSLRPFASRHALLQTAREAMANWGEDELNAALSAHPRIGEKPTGSQAHAALSRQEESSVDSENERLAQALREGNARYEARFGRVFLIRAKGRSGEEILQALTRRLQHTADEEVAEALAQLREITMLRLEGAIGE,seq_754f31e5145b45b2,122.0,2.0863598306747484,s^(-1),wildtype,SABIO, +fold5_WT_idx008032,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,8032,3.6.5.4,Mycobacterium tuberculosis,gdp,C=Cc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[n-]2)c(C)c5C=C)C(C)=C4CCC(=O)O)C(CCC(=O)[O-])=C3C.[Zn+2],MPSDYAEIRNRVEHYFDRTATRAWARLTTADEKVSKVRQTVREGRDTMRAVMLSRLPDDLTGCRVMDAGCGTGLTTVELARRGADVVAVDISPQLIDIAKDRLPPELRGKVSFHVGDMADPALGQFDYVVAMDSLIYYRAPDIGRVLTELGKRTHSAIVFTVAPKTAFLMAFWWLGKLFPRSNRSPVMIPHALDKLQRHAGDSLIKIDRVARGFYISECLEYRP,seq_72a46cfb6b0fb818,0.018,-1.744727494896694,s^(-1),wildtype,SABIO, +fold5_WT_idx008055,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,8055,4.1.1.1,Zymomonas mobilis,2-oxohexanoate,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MAQFYSAKRRTTTRQIITVSVNDLDSFGQGVARHNGKTLFIPGLLPQENAEVTVTEDKKQYARAKVVRRLSDSPERETPRCPHFGVCGGCQQQHASVDLQQRSKSAALARLMKHDVSEVIADVPWGYRRRARLSLNYLPKTQQLQMGFRKAGSSDIVDVKQCPILAPQLEALLPKVRACLGSLQAMRHLGHVELVQATSGTLMILRHTAPLSSADREKLERFSHSEGLDLYLAPDSEILETVSGEMPWYDSNGLRLTFSPRDFIQVNAGVNQKMVARALEWLDVQPEDRVLDLFCGMGNFTLPLATQAASVVGVEGVPALVEKGQQNARLNGLQNVTFYHENLEEDVTKQPWAKNGFDKVLLDPARAGAAGVMQQIIKLEPIRIVYVSCNPATLARDSEALLKAGYTIARLAMLDMFPHTGHLESMVLFSRVK,seq_c96d766582e71409,0.06,-1.2218487496163564,s^(-1),wildtype,SABIO, +fold5_WT_idx008112,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,8112,4.1.1.25,Enterococcus faecalis,l-tyrosine,CC1=CC(=O)c2ccccc2C1=O,MAALLGIVSPVTFTGKHPVNSRSRRRTVVKCSNERRILFNRIAPVYDNLNDLLSLGQHRIWKNMAVSWSGAKKGDYVLDLCCGSGDLAFLLSEKVGSTGKVMGLDFSSEQLAVAATRQSLKARSCYKCIEWIEGDAIDLPFDDCEFDAVTMGYGLRNVVDRLRAMKEMYRVLKPGSRVSILDFNKSNQSVTTFMQGWMIDNVVVPVATVYDLAKEYEYLKYSINGYLTGEELETLALEAGFSSACHYEISGGFMGNLVAMR,seq_9c35fdf52df7f3cf,0.44,-0.3565473235138126,s^(-1),wildtype,SABIO, +fold5_WT_idx008133,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,8133,4.1.1.32,Gallus gallus,phosphoenolpyruvate,N=C(N)NCCC[C@H](N)C(=O)O,MRHVQEARAVPAEHEARPAPVTMPANGSPYRLGAALLQSLAQEMNALAEQASALLSMPPESLSLDADAFAQIARRNVPRWHFAMLNDTERNTALMTALERGIPAGATVLDIGSGSGLLAMAAARAGAGRVFTCEMNPLLAEIARNVISAHGMSDVITVIGKPSTALDPVRDLGGPVDVLVSEIVDCGLIGEGLLPSVRHAREHLLKPDGIMLPSAARLHGRLVSSDEVLKLNQVTTAGGFDVSLMNTVATRGHFPVRLDTWPHRFLSEAAPLVEFDLARSALEPGERPLALTATADGEVQALAVWFELDMGSGITLSNPPDNPRSHWMQGWVPLDKPVPVKAGETLALRLGWSDFTLRVSI,seq_6999844ed25cc6be,0.098,-1.0087739243075051,s^(-1),wildtype,SABIO, +fold5_WT_idx008173,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,8173,4.1.1.48,Thermotoga maritima,1-(2-carboxyphenylamino)-1-deoxy-d-ribulose 5-phosphate,O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MASIEKVANCIRCLAADIVQGGKSGHPGTPMGMAPMSAVLWTEVMKYNSQDPDWVDRDRFVMSNGHGCALQYALLHMAGYNLTMDDLKGFRQDGSRTPGHPERFVTPGVEVTTGPLGQGIANAVGLAIAEAHLAATFNRPGYNIVDHYTYVYCGDGCLMEGVCQEALSLAGHLALEKLIVIYDSNYISIDGSTSLSFTEQCHQKYVAMGFHVIEVKNGDTDYEGLRKALAEAKATKGKPKMIVQTTTIGFGSSKQGTEKVHGAPLGEEDIANIKAKFGRDPQKKYDVDDDVRAVFRMHIDKCSAEQKAWEELLAKYTAAFPAEGAAFVAQMRGELPSGWEAKLPTNSSAIATRKASENCLAVLFPAIPALMGGSADLTPSNLTRPASANLVDFSSSSKEGRYIRFGVREHAMCAILNGLDAHDGIIPFGGTFLNFIGYALGAVRLAAISHHRVIYVATHDSIGVGEDGPTHQPVELVAALRAMPNLQVIRPSDQTETSGAWAVALSSIHTPTVLCLSRQNTEPQSGSSIEGVRHGAYSVVDVPDLQLVIVASGSEVSLAVDAAKALSGELRVRVVSMPCQELFDAQPDTYRQAVLPAGVPVVSVEAYVSFGWEKYSHAHVGMSGFGASAPAGVLYKKFGITVEEVVRTGRELAKRFPDGTAPLKNSSFSKM,seq_5c6df34d2e567d83,8.4,0.9242792860618817,s^(-1),wildtype,SABIO, +fold5_WT_idx008180,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,8180,4.1.1.48,Escherichia coli,1-(2-carboxyphenylamino)-1-deoxy-d-ribulose 5-phosphate,O=C[C@H](O)[C@H](O)COP(=O)(O)O,MSNSLEALKATGTVIVTDTGEFESIAKYKPQDATTNPSLILAVSKKPEYAALVDAAAKAATGANAKEKASNALDILLVEFGTKILEIVPGRVSTEVDARLSFDKDATIKKALHIIELYKQKGISKDRVLIKIASTWEGIQAAAELEAKHGIHCNLTLLFSFVQAVTAAEAKATLISPFVGRILDWYKKSTGKTYESSEDPGVHSVKSIYNYYKKFGYDTIVMGASFRNTGEIKELAGVDYLTVSPALLEELVNSTEAVPKKLEKSQATSLDLEKVSYINDEAKFRFELNEDQMATEKLSEGIRKFAADAVTMLEELEKRVA,seq_15587d3d93ac1e48,999.0,2.9995654882259823,s^(-1),wildtype,SABIO, +fold5_WT_idx008185,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,8185,4.1.1.49,Saccharomyces cerevisiae,ctp,CC(=O)C(=O)[O-],MATTAAAAAATLSAAATAKTGRKNHQRHHVLPARGRVGAAAVRCSAVSPVTPPSPAPPATPLRPWGPAEPRKGADILVEALERCGVSDVFAYPGGASMEIHQALTRSPVITNHLFRHEQGEAFAASGYARASGRVGVCVATSGPGATNLVSALADALLDSVPMVAITGQVPRRMIGTDAFQETPIVEVTRSITKHNYLVLDVEDIPRVIQEAFFLASSGRPGPVLVDIPKDIQQQMAVPVWDTSMNLPGYIARLPKPPATELLEQVLRLVGESRRPILYVGGGCSASGDELRRFVELTGIPVTTTLMGLGNFPSDDPLSLRMLGMHGTVYANYAVDKADLLLAFGVRFDDRVTGKIEAFASRAKIVHIDIDPAEIGKNKQPHVSICADVKLALQGLNALLDQSTTKTSSDFSAWHNELDQQKREFPLGYKTFGEEIPPQYAIQVLDELTKGEAIIATGVGQHQMWAAQYYTYKRPRQWLSSAGLGAMGFGLPAAAGASVANPGVTVVDIDGDGSFLMNIQELALIRIENLPVKVMVLNNQHLGMVVQWEDRFYKANRAHTYLGNPECESEIYPDFVTIAKGFNIPAVRVTKKSEVRAAIKKMLDTPGPYLLDIIVPHQEHVLPMIPSGGAFKDMILDGDGRTVY,seq_e3a5cbe5ebaf63d4,8.8,0.9444826721501687,s^(-1),wildtype,SABIO, +fold5_WT_idx008186,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,8186,4.1.1.49,Saccharomyces cerevisiae,phosphoenolpyruvate,CC(=O)C(=O)[O-],MVHVKMKGSKMLFEALLKEGVDTIFGIPGGAIINVYDELCNYEDKINFYLFRHEQGATHAADGYARVTGKPGVVIVTSGPGATNTVTGIATAYMDSIPIVVITGQVPTSFIGTDAFQEVDVTGITMPITKHNHLVTSIEELPYAIKEMFYVATTGRPGPVLLDFPKDIQTAEGEFNYPDTVEIPGYKPTVKGHPKQIKKAVELLKESKRPVVIVGGGANLSGAMDLVNQFIDKFKVPAVSTLMGRGVNPSDEKLYYEGIGMHGTYYGNYAVANADLIIALGVRFSDRILGNPRTFAKNARIVHVDIDPAEIGKNVRVDVPIVGDLKSVLEEFLKYEIETDFSDWIEELQEIKKKYPLTYKRDGKLIKPQYVVEKVNEVFPDDTVVVADVGQNQMWVAQFYKFKHQRSFLCSGGLGTMGYALPAGIGAKIGAPDKEVVVFAGDGGFQMNIQELMTIKRYNLPVKIIVMDNKALGMVRQWQQLFFNCRYSATILSDNPDFAKIAEAVGIKAMRIEKPDQVDEAIEKLAKSKEPMLIHAVVDPAENVLPMVPPGGDVGTPLIEAPYDETFVERVLKVIEESRRGDER,seq_30ea76828e9653cd,98.0,1.9912260756924949,s^(-1),wildtype,SABIO, +fold5_WT_idx008283,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,8283,4.1.2.47,Baliospermum montanum,"2,4-dimethylbenzaldehyde",CCCCCCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MQLVDRVRGAVTGMSRRLVVGAVGAALVSGLVGAVGGTATAGAFSRPGLPVEYLQVPSPSMGRDIKVQFQSGGANSPALYLLDGLRAQDDFSGWDINTPAFEWYDQSGLSVVMPVGGQSSFYSDWYQPACGKAGCQTYKWETFLTSELPGWLQANRHVKPTGSAVVGLSMAASSALTLAIYHPQQFVYAGAMSGLLDPSQAMGPTLIGLAMGDAGGYKASDMWGPKEDPAWQRNDPLLNVGKLIANNTRVWVYCGNGKPSDLGGNNLPAKFLEGFVRTSNIKFQDAYNAGGGHNGVFDFPDSGTHSWEYWGAQLNAMKPDLQRALGATPNTGPAPQGA,seq_9cb137f4583af595,0.92,-0.036212172654444715,s^(-1),wildtype,SABIO, +fold5_WT_idx008340,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,8340,4.1.3.39,Burkholderia xenovorans,mn2+,O=C(CO)COP(=O)(O)O,MDAEAEVVHPVGIEMVHRTRPEDAFPRNWVRLGRDRFAVEAVLPHDHPFFAPVGDDLHDPLLVAEAMRQAAMLAFHAGYGIPLGYHFLLTELDYVCHPEHLGVGGEPTEIGLEVFCSDLKWRAGLPAQGRVGWAVHRGDRLAATGVAATRFSTPKAYRRMRGDVPVEGISLPETAPVPASPAGRARVEDVVLSGTGREGVWELRVDTRHPTLFQRPNDHVPGMLLLEAARQAACLVAGPAGIVPVEARTRFHRYSEFGSPCWIGAVVQPGADEDTVTVRVTGHQDGETVFSTVLSGPRAHG,seq_bd5311f6c3ca32ed,2.0,0.3010299956639812,s^(-1),wildtype,SABIO, +fold5_WT_idx008436,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,8436,4.2.1.11,Saccharomyces cerevisiae,2-phospho-d-glycerate,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MSELTLRTIADEDDYESYMASAYSVFLRDPQKDEIEVNRKFTELDRMIGFHDGKKWVATTGAFSRHVVLPGGAVVPVAAVTAVTVSPTHRRRGLLTTMMRHQLADIRSRGESLAMLFASEALIYGRFGYGVATESAELSGQVRELAFRPTVDLGDGTLEEVSAETFLASAPAIYDAVIPGLPGQMSRTPEWWASWTLDSEELQKESGKVRFVLHYESDGTASGFAIYRPKPGWGDAGPNAELHVQEVLGTNPRSYARTWRYLLDMDLVRKIKYHGASVQEELRYLVANHPSLECVVSDAIQVRLVDIPRALAQRRYAADVDVVLEVTDDFLPENSGRYRLRGGLDHASCEITTDDADIALTVRDLGSVYMGGVSLQVLASAGLVTELRAGAVQRAATAFGWPVAPSAPDDF,seq_c1b80e9657a3f792,2.2,0.3424226808222063,s^(-1),wildtype,SABIO, +fold5_MD_idx008544,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,MD,8544,4.2.1.22,Homo sapiens,l-homocysteine,[Fe+2],MTQKLAVVLFNLGGPDGPDAVRPFLFNLFRDPAIIGAPALIRYPLAALISTTREKSAKANYAIMGGGSPLLPETEKQARALEAALALAMPGVEAKCFIAMRYWHPLTDETARQVAAFAPDQVVLLPLYPQFSTTTTGSSLKAWKKTYKGSGVQTTVGCYPTEGGLIEAHARMIRESWEKAGSPTNIRLLFSAHGLPEKVILAGDPYQKQVEATAAAVAAHLPPQIEWTVCYQSRVGPLKWIGPSTDDEIRRAGGEDKGVMITPIAFVSEHVETLVELDHEYAELAEEVGAAPYLRVSALGTAPEFIDGLAKAVRDSVGKAPGTVSSACGWRCGADWSKCPSREGASA,seq_134faa8940114307,0.063,-1.2006594505464183,s^(-1),wildtype,SABIO, +fold5_WT_idx008598,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,8598,4.2.1.99,Escherichia coli,"(2s,3r)-3-hydroxybutane-1,2,3-tricarboxylate",CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MNYMMTDNEVFKEGLAGVPAAKSRVSHVDGTDGILEYRGIRIEELAKSSSFIEVAYLLIWGKLPTQAEIEEFEYEIRTHRRIKYHIRDMMKCFPETGHPMDALQTSAAALGLFYARRALDDPKYIRAAVVRLLAKIPTMVAAFHMIREGNDPIQPNDKLDYASNFLYMLTEKEPDPFAAKVFDVCLTLHAEHTMNASTFSARVTASTLTDPYAVVASAVGTLAGPLHGGANEEVLNMLEEIGSVENVRPYVEKCLANKQRIMGFGHRVYKVKDPRAIILQDLAEQLFAKMGHDEYYEIAVELEKVVEEYVGQKGIYPNVDFYSGLVYRKLDIPADLFTPLFAIARVAGWLAHWKEQLSVNKIYRPTQIYIGDHNLSYVPMTERVVSVARNEDPNAII,seq_7c9b6261ff3553ae,2.99,0.4756711883244297,s^(-1),wildtype,SABIO, +fold5_WT_idx008604,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,8604,4.2.3.107,Picea sitchensis,geranyl diphosphate,O=C(O)CC(=O)C(=O)O,MNYMMTDNEVFKEGLAGVPAAKSRVSHVDGTDGILEYRGIRIEELAKSSSFIEVAYLLIWGKLPTQAEIEEFEYEIRTHRRIKYHIRDMMKCFPETGHPMDALQTSAAALGLFYARRALDDPKYIRAAVVRLLAKIPTMVAAFHMIREGNDPIQPNDKLDYASNFLYMLTEKEPDPFAAKVFDVCLTLHAEHTMNASTFSARVTASTLTDPYAVVASAVGTLAGPLHGGANEEVLNMLEEIGSVENVRPYVEKCLANKQRIMGFGHRVYKVKDPRAIILQDLAEQLFAKMGHDEYYEIAVELEKVVEEYVGQKGIYPNVDFYSGLVYRKLDIPADLFTPLFAIARVAGWLAHWKEQLSVNKIYRPTQIYIGDHNLSYVPMTERVVSVARNEDPNAII,seq_7c9b6261ff3553ae,3.35,0.5250448070368452,s^(-1),wildtype,SABIO, +fold5_WT_idx008611,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,8611,4.2.3.16,Mentha spicata,mg2+,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MTDTTILQNNTHVIKPKKSVALSGVPAGNTALCTVGKSGNDLHYRGYDILDLAEHCEFEEVAHLLIHGKLPTRDELNAYKSKLKALRGLPANVRTVLEALPAASHPMDVMRTGVSALGCTLPEKEGHTVSGARDIADKLLASLSSILLYWYHYSHNGERIQPETDDDSIGGHFLHLLHGEKPTQSWEKAMHISLVLYAEHEFNASTFTSRVIAGTGSDVYSAIIGAIGALRGPKHGGANEVSLEIQQRYETPDEAEADIRKRVENKEVVIGFGHPVYTIADPRHQVIKRVAKQLSEEGGSLKMYHIADRLETVMWETKKMFPNLDWFSAVSYNMMGVPTEMFTPLFVIARVTGWAAHIIEQRQDNKIIRPSANYTGPEDRPFVSIDDRC,seq_4796163ba867bf60,1.87,0.27184160653649897,s^(-1),wildtype,SABIO, +fold5_WT_idx008614,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,8614,4.2.3.199,Salvia miltiorrhiza,mg2+,CCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MTDTTILQNNTHVIKPKKSVALSGVPAGNTALCTVGKSGNDLHYRGYDILDLAEHCEFEEVAHLLIHGKLPTRDELNAYKSKLKALRGLPANVRTVLEALPAASHPMDVMRTGVSALGCTLPEKEGHTVSGARDIADKLLASLSSILLYWYHYSHNGERIQPETDDDSIGGHFLHLLHGEKPTQSWEKAMHISLVLYAEHEFNASTFTSRVIAGTGSDVYSAIIGAIGALRGPKHGGANEVSLEIQQRYETPDEAEADIRKRVENKEVVIGFGHPVYTIADPRHQVIKRVAKQLSEEGGSLKMYHIADRLETVMWETKKMFPNLDWFSAVSYNMMGVPTEMFTPLFVIARVTGWAAHIIEQRQDNKIIRPSANYTGPEDRPFVSIDDRC,seq_4796163ba867bf60,8.25,0.9164539485499251,s^(-1),wildtype,SABIO, +fold5_WT_idx008625,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,8625,4.2.3.4,Escherichia coli,2-dehydro-3-deoxy-d-arabino-heptonate 7-phosphate,OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,MNRLRSPQFPSTRARLRSTAVCGTLLAAAAAPALAQSSAAGFPAPTPHTQQAYDPDSSFTMRWTRADVRQIKAQSHTATAADKNSLPAALTMPDIPADFPLINSNVWVWDTWPLSDVKADNLSYKGWEVIFSLTADPHAGYSFDDRHVHARIGFFYRRAGIPASQRPANGGWTYGGHLFPDGTSAKVFGTAPMTQNAEWSGSARLTNGNNLSLYYTALSFNRSAEGGQDITPPIAIITRTDGHIHADDTHVWFDGFDKHDALLEPDGKLYQSREQNTYYSFRDPFVFTDPANPGKTFMVFEGNTGGPRGARTCTEADLGYASNDPYKEDLNAVMNSGATYQKANVGLAVATNKQLTEWKFLPPLLSANCVNDQTERPQIYIKDGKYYLFTISHRPTYAAGVDGPDGVYGFVGNGIRSDFLPLNKGSGLVLGNPTDFDQPIGAPYALDPNQNPRAFQSYSHYVMPGGLVESFIDAVGPRRGGTLAPTVKLNIHGNSTDIDRTYGKGGLGGYGDISATRAAPGQGGANNGQ,seq_da3b5ea1369f75d7,7200.0,3.8573324964312685,s^(-1),wildtype,SABIO, +fold5_MD_idx008690,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,MD,8690,4.3.2.1,Anas platyrhynchos,n(omega)-(l-arginino)succinate,O=C[C@H](O)COP(=O)(O)O,MRHPVVMGNWKLNGSKEMVVDLLNGLNAELEGVTGVDVAVAPPALFVDLAERTLTEAGSAIILGAQNTDLNNSGAFTGDMSPAMLKEFGATHIIIGHSERREYHAESDEFVAKKFAFLKENGLTPVLCIGESDAQNEAGETMAVCARQLDAVINTQGVEALEGAIIAYEPIWAIGTGKAATAEDAQRIHAQIRAHIAEKSEAVAKNVVIQYGGSVKPENAAAYFAQPDIDGALVGGASLDAKSFAAIAKAAAEAKA,seq_85cea152ac521637,4670.0,3.6693168805661123,s^(-1),wildtype,SABIO, +fold5_WT_idx008786,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,8786,4.3.2.1,Anas platyrhynchos,n(omega)-(l-arginino)succinate,CN[C@H](CC(C)C)C(O)=N[C@H]1C(O)=N[C@@H](CC(=N)O)C(O)=N[C@H]2C(O)=N[C@H]3C(O)=N[C@H](C(O)=N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccc(cc2Cl)[C@H]1O,MRVLLSVCGTRGDVEIGVALADRLKALGVQTRMCAPPAAEERLAEVGVPHVPVGLPQHMMLQEGMPPPPPEEEQRLAAMTVEMQFDAVPGAAEGCAAVVAVGDLAAATGVRSVAEKLGLPFFYSVPSPVYLASPHLPPAYDEPTTPGVTDIRVLWEERAARFADRYGPTLNRRRAEIGLPPVEDVFGYGHGERPCWPADPVLAPLQPDVDAVQTGAWLLSDERPLPPELEAFLAAGSPPVHIGFGSSSGRGIADAAKVAVEAIRAQGRRVILSRGWTELVLPDDRDDCFAIDEVNFQALFRRVAAVIHHGSAGTEHVATRAGVPQLVIPRNTDQPYFAGRVAALGIGVAHDGPTPTFESLSAALTTVLAPETRARAEAVAGMVLTDGAAAAADLVLAAVGREKPAVPA,seq_a240d6158eaaf999,1.12,0.04921802267018165,s^(-1),wildtype,SABIO, +fold5_WT_idx008801,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,8801,4.3.2.2,Bacillus subtilis,"n6-(1,2-dicarboxyethyl)-amp",O=P(O)(O)OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,MNSKPMLNAYPDSLGRNLGDIVTLLKTEALQNVFSSFYILPSLYHSDLDRGFSVIDYDLNEQLANREDLDRLKNMGIDLKLDFILNHASAQSPQFRDLVEKGEASAYRDFFIDWNHFWEGHGTMTEEGYIQPDESCLKQMFFRKPGLPILMVEFPDGKKVPYWNTFYQEVHGRQYLGQMDVNIQSPKVWEFYRETLEKIASYGAAIVRLDAFAYAPKTPGKKNFLNDPETWELLQKIHALAEPLGLTLLPEIHAAYDEKIYETLAEKGYATYDFFLPGLVIDAIENRRGTYLAAWAKEIVEKKISTVNMLGCHDGIPLLDLKGLLPEEEIQSLIERIVSRGGMVKNLHGQKNLYYQVNATYYSALGASDEKMLLARAIQMFMPGKPQVWYLDLFAGKNDHEAVRRAGESGHKEINRTNLSTDQITEGLKKDVVQKQLALIRMRNTHKAFSEGAEVAISGGERSLEIRWEYNSAFATLYVNFESGTYTIVESK,seq_3084fb73d645b947,740.0,2.8692317197309762,s^(-1),wildtype,SABIO, +fold5_WT_idx008843,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,8843,4.4.1.21,Bacillus subtilis,s-ribosyl-l-homocysteine,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C,MDNQNGRISIALLPFLAHGHISPFFELAKQLAKRNCNVFLCSTPINLSSIKDKDSSASIKLVELHLPSSPDLPPHYHTTNGLPSHLMLPLRNAFETAGPTFSEILKTLNPDLLIYDFNPSWAPEIASSHNIPAVYFLTTAAASSSIGLHAFKNPGEKYPFPDFYDNSNITPEPPSADNMKLLHDFIACFERSCDIILIKSFRELEGKYIDLLSTLSDKTLVPVGPLVQDPMGHNEDPKTEQIINWLDKRAESTVVFVCFGSEYFLSNEELEEVAIGLEISTVNFIWAVRLIEGEKKGILPEGFVQRVGDRGLVVEGWAPQARILGHSSTGGFVSHCGWSSIAESMKFGVPVIAMARHLDQPLNGKLAAEVGVGMEVVRDENGKYKREGIAEVIRKVVVEKSGEVIRRKARELSEKMKEKGEQEIDRALEELVQICKKKKDEQ,seq_6962b90716feeb84,8.6,0.9344984512435677,s^(-1),wildtype,SABIO, +fold5_WT_idx008861,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,8861,4.4.1.9,Arabidopsis thaliana,l-cysteine,Oc1ccc(O)cc1,MIASSPIDAAALRASVAAALDPSTAVATLARFDTHAPRLLDALSTLYGDHADYVTWLPQWLSALGVVAQARPAALRHLDDSRAPGWFGQQDMLGYSAYVDRFAGTLRGVAERVPYLQELGVRYLHLLPFLRARAGDNDGGFAVSDYGQVEPALGSNDDLVALTARLRAANISLCADFVLNHTADDHAWAQAARAGDTRYLDYYHHFADRNAPDQYDTTLVQVFPQTAPGNFTWVDETRQWMWTTFYPYQWDLNWSNPAVFGEMALAMLELANLGVEAFRLDSTAYLWKRPGTNCMNQPEAHTILVALRAVADIVAPSVVMKAEAIVPMAELPPYFGSGVQRGHECHLAYHSTLMAAGWSALALQRGDILQDVIAHSPPLPPNCAWLSYVRCHDDIGWNVLQHEAAGTAAQPPFSLREVAQFYANAVPGSYARGESFQSSGDGVHGTNGMSAALVGVQAAHEHADAAAAARAVDRLVLLYAVSLAMPGVPLIYMGDELALPNDTAYLDDAQRRHEGRWLHRPAMAWELAAQRHDASTLAGTVYTRLRALIRLRAGLPALAATQSLGSVALGDARLFALTRGDSFLAVHNFSDVPLPVDLTQTGHALWAVLDTDGTGDAPEPHTELLLPAYGVRWLQRR,seq_5c9b263f3e51be63,23.9,1.3783979009481377,s^(-1),wildtype,SABIO, +fold5_WT_idx008875,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,8875,5.1.1.1,Escherichia coli,l-alanine,O=c1nc([O-])ccn1[C@@H]1O[C@H](COP(=O)([O-])OP(=O)(O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O.[Na+].[Na+],MFKISIILPTYNVEQYIARAIESCINQTFKDIEIIVVDDCGNDNSINIAKEYSKKDKRIKIIHNEKNLGLLRARYEGVKVANSPYIMFLDPDDYLELNACEECIKILDEQDEVDLVFFNAIVESNVISYKKFDFNSGFYSKKEFVKKIIAKKNLYWTMWGKLIRKKLYLEAFASLRLEKDVKINMAEDVLLYYPMLSQAQKIAYMNCNLYHYVPNNNSICNTKNEVLVKNNIQELQLVLNYLRQNYILNKYCSVLYVLIKYLLYIQIYKIKRTKLMVTLLAKINILTLKILFKYKKFLKQC,seq_9a7fe2667b7d9b14,0.05,-1.3010299956639813,s^(-1),wildtype,BRENDA, +fold5_WT_idx008993,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,8993,5.3.1.1,Gallus gallus,d-glyceraldehyde 3-phosphate,O=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O,MIIQTPSRIHMGLIDLNGSIGRVDGGIGLALEEPNIKIEGKESDDISIEFDKKLIEKYGEDYIKSVRDRVYNTAIKVLDVIGGEGVDLKILSLFPAHSGLGSGTQLSLAVGKLISKIYNKEMNAYNIAKITGRGGTSGIGIGAFEYGGFLIDGGHSFGKGKDKEDFRPSSASKGVKPAPIIFRHDFDWETILIIPKGEHVYGKKEVDIFKKYCPVPLNEVEKICHLVLMKMMPAVVEKNLDDFGEVINKLQYLGFKKVELSLQSDIVKDLINELHKDVYAGLSSFGPTIYAFGDKKLIVEKANDIFDKYGVYGEIIITKANNVGHKIW,seq_5508ed63f2c5fb1b,0.23,-0.6382721639824072,s^(-1),wildtype,SABIO, +fold5_WT_idx009052,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,9052,5.3.1.5,Thermus thermophilus,d-glucose,CC(C)=CCOP(=O)(O)OP(=O)(O)O,MANRVSNDPDAVSQNEVQAAKRPDIAQNTDNVDSTPYRILTQFLTFPDEAQKGWWEDSGSLLSRLLQVARYDVHDQYATLLFLYKHLIPFMGPYPQRRRCVFEPYGAPIEYSINFQENKKEILRIVLDLVSIPYCTKDNPSHLDCVAAFESTLGQISPKVYNRDLYKHFADDLLPTKKDDEELTLHEMITDSNSLPAVALWGFVLEEGGDVTIKGYINPQPNAKAVGASPRERLNESLQKLDSMVDYSDSLKLVREYTMEGSWHTGDQLVSWDYGPPEVSRIKMYGAAPENVSPATIRDVWTLGGRVDKETSRKGLELAIKLWELIHMQMESPPMDRKREFLMHGMLWHYEVWPGAQYPVPKIYLPAAGTNDGRVAETISKFFYSLGWKERAESYPQMLKDIFPDVDLSQSSRLQTWISFSYTEQGGAYSTVYYQAATRSTEFLAE,seq_2de9ed9dc64b74d0,0.067,-1.1739251972991736,s^(-1),wildtype,SABIO, +fold5_WT_idx009115,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,9115,5.3.3.8,Rattus norvegicus,trans-3-tetradecenoyl-coa,O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1,MAEVKLLGTWPSPFSYRVIWALKLKGIPYEYFEEDLSNKSPLLLQCNPVHKKIPVLIHGGKSICESIVILEYLEETWPQNPLMPDDPYERALARFWVKFLEEKGVAVWIMFFSSGEEKEKAVKDSLEMLKTIEEHALGKKKFFCGDKISLVDIAYGWMARWLEVLEEVAGVKLFEPQKFPRLHAWMKDFKDEPIIKENLPGHDEMLVYFKHKLQN,seq_1870272cb39a4975,21.06,1.3234583668494677,s^(-1),wildtype,SABIO, +fold5_WT_idx009153,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,9153,5.4.2.6,Lactococcus lactis subsp. lactis,beta-d-glucose 1-phosphate,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MAEVKLLGTWPSPFSYRVIWALKLKGIPYEYFEEDLSNKSPLLLQCNPVHKKIPVLIHGGKSICESIVILEYLEETWPQNPLMPDDPYERALARFWVKFLEEKGVAVWIMFFSSGEEKEKAVKDSLEMLKTIEEHALGKKKFFCGDKISLVDIAYGWMARWLEVLEEVAGVKLFEPQKFPRLHAWMKDFKDEPIIKENLPGHDEMLVYFKHKLQN,seq_1870272cb39a4975,7.564,0.8787515201730021,s^(-1),wildtype,SABIO, +fold5_WT_idx009182,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,9182,5.4.99.5,Bacillus subtilis,chorismate,CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O,MASAILASLLHPSEVLALVQYKLSPKTQHDYSNDKTRQRLYHHLNMTSRSFSAVIQDLDEELKDAICLFYLVLRGLDTIEDDMTIDLDTKLPYLRTFHEIIYQKGWTFTKNGPNEKDRQLLVEFDAIIEGFLQLKPAYQTIIADITKRMGNGMAHYATAGIHVETNADYDEYCHYVAGLVGLGLSEMFSACGFESPLVAERKDLSNSMGLFLQKTNIARDYLEDLRDNRRFWPKEIWGQYAETMEDLVKPENKEKALQCLSHMIVNAMEHIRDVLEYLSMIKNPSCFKFCAIPQVMAMATLNLLHSNYKVFTHENIKIRKGETVWLMKESDSMDKVAAIFRLYARQINNKSNSLDPHFVDIGVICGEIEQICVGRFPGSTIEMKRMQAGVLGGKTGTVLAAAAAVAGAVVINNALA,seq_c1351b6af3dce7f6,0.48,-0.31875876262441283,s^(-1),wildtype,SABIO, +fold5_WT_idx009204,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,9204,5.5.1.6,Medicago sativa,"2',4'-dihydroxychalcone",NCCCCNCCCN,MAELAKSAVLVSSCTDDLLGDAKQVVVGPNQEDLHSAEAVLNRYSTVGFQASNLARAFSICEMMLTPQSPSPSLMPTEGDQASESPVMVQPTLFVGVTANLFGTGCREAIRFLCTECVPLPNGVEPATPLDDMAGISCDGTGALKPSPCDSRALIHVLVVSGGAMEHDIRRACESYKLSRDGAEEEGEQFHHPVERDRSRSKGTDCHFGNVRYNSSGVASRNLFSCVMRCLVKRLAEAQRKEKANREAAPIPEAYYDVCSWAITPSTLWYMAGLWMADIFTEALQETGEVTDEKVASEEGLKRAKSTVLYWAARNGVPIFSPSLTDGDIMEFILTAGDTGVPLLQLDLVADIHRLNRLAMRSRRTGMMILGGGVVKHHVCNANLMRNGADYAVFLNNAQEFDGSDAGARPGEAVSWGKLRLDSTAVKVYSEVTIVFPLIVVHVFVAWVRMMRSKGKENIRS,seq_bbe6c168a1625914,0.015,-1.8239087409443189,s^(-1),wildtype,BRENDA, +fold5_WT_idx009224,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,9224,6.1.1.12,Saccharomyces cerevisiae,l-aspartate,C=C(OP(=O)(O)O)C(=O)O,MAGFKGVKLALKSEERRETVVEVEGVRIGGGSKAVIAGPCSVESWEQVREAALAVKEAGAHMLRGGAFKPRTSPYSFQGLGLEGLKLLRRAGDEAGLPVVTEVLDPRHVETVSRYADMLQIGARNMQNFPLLREVGRSGKPVLLKRGFGNTVEELLAAAEYILLEGNWQVVLVERGIRTFEPSTRFTLDVAAVAVLKEATHLPVIVDPSHPAGRRSLVPALAKAGLAAGADGLIVEVHPNPEEALSDAKQQLTPGEFARLMGELRWHRLL,seq_106b26e6f9be0205,1.0,0.0,s^(-1),wildtype,SABIO, +fold5_WT_idx009255,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,9255,6.1.1.17,Saccharomyces cerevisiae,l-glutamate,Nc1c(O)nc(O)nc1NC[C@H](O)[C@H](O)[C@H](O)CO,MAGISQHGKAFIRPKAKAHLLIVEARFHDDLADALLDGATSALEEAGATYDVVTVPGSLEIPAVITFALDGAAEGGTNYDGFVALGTIIRGDTYHFDIVANESSRALMDMSVQDSVCIGNGILTTENDAQAWTRAKRSEGDKGGFAARAALTMIALKEQLGARS,seq_9922dc24b9d26f76,0.0003,-3.522878745280338,s^(-1),wildtype,BRENDA, +fold5_WT_idx009257,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,9257,6.1.1.17,Saccharomyces cerevisiae,l-glutamate,N[C@@H](Cc1ccccc1O)C(=O)O,MSIGAEIDSLVPAPPGLNGTAAGYPAKTQKELSNGDFDAHDGLSLAQLTPYDVLTAALPLPAPASSTGFWWRETGPVMSKLLAKANYPLYTHYKYLMLYHTHILPLLGPRPPLENSTHPSPSNAPWRSFLTDDFTPLEPSWNVNGNSEAQSTIRLGIEPIGFEAGAAADPFNQAAVTQFMHSYEATEVGATLTLFEHFRNDMFVGPETYAALRAKIPEGEHTTQSFLAFDLDAGRVTTKAYFFPILMSLKTGQSTTKVVSDSILHLALKSEVWGVQTIAAMSVMEAWIGSYGGAAKTEMISVDCVNEADSRIKIYVRMPHTSLRKVKEAYCLGGRLTDENTKEGLKLLDELWRTVFGIDDEDAELPQNSHRTAGTIFNFELRPGKWFPEPKVYLPVRHYCESDMQIASRLQTFFGRLGWHNMEKDYCKHLEDLFPHHPLSSSTGTHTFLSFSYKKQKGVYMTMYYNLRVYST,seq_25ac3e62cec2644b,0.045,-1.3467874862246563,s^(-1),wildtype,SABIO,?1P +fold5_WT_idx009431,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,9431,6.3.3.2,Mycoplasma pneumoniae,atp,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MIPVTATLIRHRLRHLRHRIRFKSTSVSPFHLPLNHPTYLIWSANTSLGKTLVSTGIAASFLLQQPSSSATKLLYLKPIQTGFPSDSDSRFVFSKLDSLSLRRQIPISISNSVLHSSLPAAKSLGLNVEVSESGMCSLNFRDEKTVTGAPELLCKTLYAWEAAISPHLAAERENATVEDSVVLQMIEKCLKEEMECGVKSEKSDLLCLVETAGGVASPGPSGTLQCDLYRPFRLPGILVGDGRLGGISGTIAAYESLKLRGYDIAAVVFEDHGLVNEVPLTSYLRNKVPVLVLPPVPKDPSDDLIEWFVESDGVFKALKETMVLANLERLERLNGMAKLAGEVFWWPFTQHKLVHQETVTVIDSRCGENFSIYKASDNSSLSQQFDACASWWTQGPDPTFQAELAREMGYTAARFGHVMFPENVYEPALKCAELLLDGVGKGWASRVYFSDNGSTAIEIALKMAFRKFCVDHNFCEATEEEKHIVVKVIALRGSYHGDTLGAMEAQAPSPYTGFLQQPWYTGRGLFLDPPTVFLSNGSWNISLPESFSEIAPEYGTFTSRDEIFDKSRDASTLARIYSAYLSKHLQEHSGVRQSAHVGALIIEPVIHGAGGMHMVDPLFQRVLVNECRNRKIPVIFDEVFTGFWRLGVETTTELLGCKPDIACFAKLLTGGMVPLAVTLATDAVFDSFSGDSKLKALLHGHSYSAHAMGCATAAKAIQWFKDPETNHNITSQGKTLRELWDEELVQQISSHSAVQRVVVIGTLFALELKADASNSGYASLYAKSLLIMLREDGIFTRPLGNVIYLMCGPCTSPEICRRLLTKLYKRLGEFNRT,seq_bbcbf42d1b5be8f3,0.0012,-2.9208187539523753,s^(-1),wildtype,SABIO, +fold5_WT_idx009501,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,9501,1.1.1.1,Saccharolobus solfataricus,1-butanol,C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O,MNALPTSLLQRLLERPAPFALLYRPESNGPGLLDVIRGEALELHGLADLPLDEPGPGLPRHDLLALIPYRQIAERGFEALDDGTPLLALKVLEQELLPLEQALALLPNQALELSEEGFDLDDEAYAEVVGRVIADEIGRGEGANFVIKRRFQARIDGYATASALSFFRQLLLREKGAYWTFIVHTGERTLVGASPERHISVRDGLAVMNPISGTYRYPPAGPNLAEVMEFLDNRKEADELYMVVDEELKMMARICEDGGRVLGPYLKEMAHLAHTEYFIEGQTSRDVREVLRETLFAPTVTGSPLESACRVIRRYEPQGRGYYSGVAALIGGDGQGGRTLDSAILIRTAEIEGDGRLRIGVGSTIVRHSDPLGEAAESRAKASGLIAALKSQAPQRLGSHPHVVAALASRNAPIADFWLRGASERQQLQADLSGREVLIVDAEDTFTSMIAKQLKSLGLTVTVRGFQEPYSFDGYDLVIMGPGPGNPTEIGQPKIGHLHLAIRSLLSERRPFLAVCLSHQVLSLCLGLDLQRRQEPNQGVQKQIDLFGAAERVGFYNTFAARALQDRIEIPEVGPIEISRDRETGEVHALRGPRFASMQFHPESVLTREGPRIIADLLRHALVERRP,seq_6f42afaf8439cc3c,2.2,0.3424226808222063,s^(-1),wildtype,BRENDA, +fold5_WT_idx009559,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,9559,1.1.1.1,Geobacillus thermodenitrificans,nadp+,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MTNKVVILGSTNVDQFLTVERYAQPGETLHVEEAQKAFGGGKGANQAIATARMQADTTFITKIGTDGVADFILEDFKVAHIDTSYIIKTAEAKTGQAFITVNAEGQNTIYVYGGANMTMTPEDVINAKDAIINADFVVAQLEVPIPAIISAFEIAKAHGVTTVLNPAPAKALPNELLSLIDIIVPNETEAELLSGIKVTNEQSMKDNANYFLSIGIKTVLITLGKQGTYFATKNQSQHIEAYKVNAIDTTAAGDTFIGAFVSRLNKSQDNLADAIDFGNKASSLTVQKHGAQASIPLLEEVNQV,seq_0dc259724428f117,47.81,1.6795187436957895,s^(-1),wildtype,BRENDA, +fold5_WT_idx009573,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,9573,1.1.1.1,Yokenella sp.,benzaldehyde,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MLIILTGLPGVGKSTFSKNLAKILSKNNIDVIVLGSDLIRESFPVWKEKYEEFIKKSTYRLIDSALKNYWVIVDDTNYYNSMRRDLINIAKKYNKNYAIIYLKASLDVLIRRNIERGEKIPNEVIKKMYEKFDEPGKKYKWDEPFLIIDTTKDIDFNEIAKKLIEKSKEIPKFYVLEENKNKNNNISDKIDKETRKIVSEYIKSKKLDKDKIKEVVELRKEFLKKIKKMEEVDADRVLKEFKDLLNSY,seq_2519e91ef2bb079d,0.069,-1.1611509092627446,s^(-1),wildtype,BRENDA, +fold5_WT_idx009584,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,9584,1.1.1.1,Aeropyrum pernix,cyclohexanone,O=C(CO)[C@@H](O)[C@H](O)CO,MAEHAPRRCCLGWDFSTQQVKVVAVDAELNVFYEESVHFDRDLPEFGTQGGVHVHKDGLTVTSPVLMWVQALDIILEKMKASGFDFSQVLALSGAGQQHGSIYWKAGAQQALTSLSPDLRLHQQLQDCFSISDCPVWMDSSTTAQCRQLEAAVGGAQALSCLTGSRAYERFTGNQIAKIYQQNPEAYSHTERISLVSSFAASLFLGSYSPIDYSDGSGMNLLQIQDKVWSQACLGACAPHLEEKLSPPVPSCSVVGAISSYYVQRYGFPPGCKVVAFTGDNPASLAGMRLEEGDIAVSLGTSDTLFLWLQEPMPALEGHIFCNPVDSQHYMALLCFKNGSLMREKIRNESVSRSWSDFSKALQSTEMGNGGNLGFYFDVMEITPEIIGRHRFNTENHKVAAFPGDVEVRALIEGQFMAKRIHAEGLGYRVMSKTKILATGGASHNREILQVLADVFDAPVYVIDTANSACVGSAYRAFHGLAGGTDVPFSEVVKLAPNPRLAATPSPGASQVYEALLPQYAKLEQRILSQTRGPPE,seq_fec7bc0ccc72d2eb,35.0,1.5440680443502757,s^(-1),wildtype,BRENDA, +fold5_WT_idx009673,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,9673,1.1.1.12,Aspergillus niger,l-arabitol,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c1,MTLAARLKQEFVSGWKPFEVVWLALFIIAQIWAYVQTPDSWLAMISGISGILCVVLVSKGKISNYFFGLIFAYTYFYVAWGSNFLGEMNTVLYVYLPSQFIGYFMWKANMQNSDGGESVIAKALTVKGWMTLIVVTTVGTLLFVQALQAAGGSSTGLDGLTTIITVAAQILMILRYREQWLLWIGLNILSIFLWAETPAIYLMYSAYLLNSLYGYYNWTKLVKRTN,seq_f50074b7206e1239,0.92,-0.036212172654444715,s^(-1),wildtype,BRENDA, +fold5_WT_idx009779,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,9779,1.1.1.184,Gluconobacter oxydans,phenylglyoxal,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O,MNPLSYTDERLDKTLRQLKPLFMKAFSAHDDSDVEWILFAFAPGRVNFIGEHVDYMGGYVCPAAVGDGCHILVGRVKHITDHKLRFSTTRDEYFELGHLGEKDHNKAWTTFIRGATSIRLSHHGVKLGAEPLKGICMMILGTLEMGAGMSASASFGIALLNALSTTITGRYKNPQLTPGRRYAILPRESHDEMIDLVKQGRRIETEFCGVQVGIMDQFASAFSVSNKFMVLDCTALTHKLCDITPVTGDDACFLLIDSMIKHDLLGATSGTYNTVRSDQEQAQEKISKQILGGKPFTFTELVRDPHKYTTTGDAVHFIKSCQKQLTRGEFERGYYNVTEQIRTRDFIALTDASTGLTHEERFREAGRILNEAHEGMRTLMKITTAELDFIHETINQEPGVAGGRMMGGGFGGCIILLLKKNVVDSVVCRVREKFKARFGVENKVYPVVMGDGAFVVSLANKSGPDSNL,seq_e3e62fdac8cebd06,0.38,-0.42021640338318983,s^(-1),wildtype,BRENDA, +fold5_WT_idx009805,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,9805,1.1.1.188,Homo sapiens,"9,10-phenanthrenequinone",O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1,PSKAFETLPNIYLVGPMGAGKTTVGRHLAELLGREFLDSDHEIERKTGATIPWIFEKEGEVGFRTRETVVLNELTSRKALVLATGGGAITQAPNREFLKQRGIVVYLYTPVELQLQRTYRDKNRPLLQVENPEQKLRDLLKIRDPLYREVAHYTIETNQGAARDLAQKILQLILSNKLK,seq_90de29954b5d643a,21.4,1.3304137733491908,s^(-1),wildtype,BRENDA, +fold5_WT_idx009840,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,9840,1.1.1.195,Oryza sativa,coniferyl aldehyde,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MATTATCTRFTDDYQLFEELGKGAFSVVRRCVKKTSTQEYAAKIINTKKLSARDHQKLEREARICRLLKHPNIVRLHDSISEEGFHYLVFDLVTGGELFEDIVAREYYSEADASHCIHQILESVNHIHQHDIVHRDLKPENLLLASKCKGAAVKLADFGLAIEVQGEQQAWFGFAGTPGYLSPEVLRKDPYGKPVDIWACGVILYILLVGYPPFWDEDQHKLYQQIKAGAYDFPSPEWDTVTPEAKNLINQMLTINPAKRITADQALKHPWVCQRSTVASMMHRQETVECLRKFNARRKLKGAILTTMLVSRNFSAAKSLLNKKSDGGVKKRKSSSSVHLMPQSNNKNSLVSPAQEPAPLQTAMEPQTTVVHNATDGIKGSTESCNTTTEDEDLKGRVPEGRSSRDRTAPSAGMQPQPSLCSSAMRKQEIIKITEQLIEAINNGDFEAYTKICDPGLTSFEPEALGNLVEGMDFHKFYFENLLSKNSKPIHTTILNPHVHVIGEDAACIAYIRLTQYIDGQGRPRTSQSEETRVWHRRDGKWLNVHYHCSGAPAAPLQ,seq_aad084a6ce54915e,9.8,0.9912260756924949,s^(-1),wildtype,BRENDA, +fold5_WT_idx009914,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,9914,1.1.1.203,Pseudomonas syringae,d-mannuronate,N=C(O)CC[C@@H](N)C(=O)O,MAELKFKTKAQNLKNLQTKLKKAKVLPLVLTSLEELISNEDKVLQDIQTLKANRLIIRSSSLSEDSMKNSNAGAFLSLANIKADSKDELLKALYEVANSMPSKSDEILVQPMLENITLCGVGFSVDKDNFSPYFCLQYDENGSNSSITDGSSKSAKTYYHYRNYLEFKDIRLQKIIELIKELEVLYDCHFLDVEFAFAIQDDKEELFCLQVRPLVMHEKNNLFHSLPKEALYRFYKRFESLKESRSRVLGDKAIFGVMPDWNPAEIIGLRPKRLAFSLYKEIITDNIWAYQRDNYGYRDLRSHPLIHSFLGIPYVDVRLSFNSFIPKKLDENIAQKLVNFYLDKLNKNHELHDKIEFNIVYSCYDFNSSKKLEELLNHGFNENEIKRLEFSLLELTNKIINPRSGFYLKDIQKAYKLKERYDGIINSNFSLIDKIYWLIEECKRYGTLPFAGVARAAFVAMQLLNSLVEIDFITKEEKDDFLNSLNTVSKNLSKQTNHLNFHNKDQFLKDFGHLRAGTYNILSPRYDEDFELYFDADQKDSKVYLQDKAFVFSKEKTRALNALLKEHGLEINACEFFDFLKQAIEGRELVKFEFTRLLSKAIVYIEELGKYYDIEKEDLAHLDIKSILNLYSSLYSINPKEQFIEEINRNKKEYELTQAIKLPSLLCNADEIFSFYNHSIIPNFITQKSITAFTAKENDKDLEGKIVLIYAADPGYDYLFTKNIAGLITCYGGANSHMAIRASELGMPAVIGVGEENFEKYLKAKKINIECESEQIFCL,seq_4e8a4fc43444bd27,1.5,0.17609125905568124,s^(-1),wildtype,BRENDA, +fold5_WT_idx010024,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,10024,1.1.1.215,Aspergillus niger,2-dehydro-d-gluconate,O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MDKINSRALYTPMHILTFQNALDIAEHFEGLGKVVQVEERTFPDGEVLVRVPEAGPVVVLVARLYPGVNDSVFKLFLALDALNDMGVGRVVVVAPYLPYARQDRRFRPGEPISAKALLKTLANLSVGALVAVDLHKPYIADYVPRVAVRNVYPAEEFAERLKGVDAVVSPDFGSLHRAEAVARILGVPYTYFEKYRDRETGAITLMPRRDLELRGARVAIVDDILSTGGTLVDACKAARTLGASEVYAAVTHCQLLKDAREKAKSCVDRLICTDSILNEFAEVKVGPLLRREVEKLL,seq_b442fd9d49590f6a,311.0,2.4927603890268375,s^(-1),wildtype,BRENDA, +fold5_WT_idx010025,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,10025,1.1.1.215,Aspergillus niger,2-oxo-l-gulonate,O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MDRPLLIFSGQSNRPLAQAIAEALGLPLGKSTTLRFANDNLFVRYEESLREGDVFIVQSFVPPVQDHLMELLMMVDAAKGASAARVTAVIPYFSYARSDKKDAPRISITARLIADLLQTAGADRVLTMTLHSPQVHGFFKIPVDHLSAEPVIANYFATRVDLENAVVVAPDAGDLKRASALARRLGLPLAFIDKERVSDTEVRVRMLVGEVEGKTALIVDDEISTAGSLVEAVEALMQAGAKEVYAAATHGVYVGPALDRIAKSPVKEVAATDTCPPKEGPKLRTLTVAPLFAEAIWRIHRGESVSSLFT,seq_a9b6e70dc97e476b,13.0,1.1139433523068367,s^(-1),wildtype,BRENDA, +fold5_WT_idx010054,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,10054,1.1.1.236,Datura stramonium,nadph,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MNAIILAAGFGSRLMPLTKDQPKCMVEYKNKKIIDYEIEALKSAGINEIAVVGGYLNDVLKNYLNKYDIEHFFINSKYDKTNMVHTFFCAKDFMLKCIEEKQDLIISYADIVYFQDCVQKLINAKEELAIVVDKSWCKLWSKRFANPLEDAETLKMTNGYIIELGKKANAYDEIEAQYIGLFKFSYQFLSEVIAFYEMLDRDILYDNKNFENMYMTSFLQALIEKYNNAKAVEIDGNWCEIDFMSDLEVQIEK,seq_88b2d5e581368357,0.095,-1.0222763947111522,s^(-1),wildtype,BRENDA, +fold5_WT_idx010067,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,10067,1.1.1.237,Wickerhamia fluorescens,phenylpyruvate,O=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c1,MGVMGGTFDPIHYGHLVAASEVADLFDLDEVVFVPSGQPWQKGRQVSAAEHRYLMTVIATASNPRFSVSRVDIDRGGPTYTKDTLADLHALHPDSELYFTTGADALASIMSWQGWEELFELARFVGVSRPGYELRNEHITSLLGQLAKDALTLVEIPALAISSTDCRQRAEQSRPLWYLMPDGVVQYVSKCRLYCGACDAGARSTTSLAAGNGL,seq_d629dc464543a0d7,5.5,0.7403626894942439,s^(-1),wildtype,BRENDA, +fold5_WT_idx010179,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,10179,1.1.1.25,Corynebacterium glutamicum,3-dehydroquinate,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MLESANQIIQTIEAAGGEAYIVGGAVRDMLLKREPGDYDLATSLLPEAVMHLFPVVIPTGLDHGTVTVVLDHVPFEVTTFRSESTYSDRRRPDEVTLGVSLEEDLTRRDFTINAMALKPTGLVDLFGGQADLATKVVRTVGRAEDRFDEDALRMIRAFRFMSQLEFTLDPETERAIENKKQHLSSVAVERIAIEFEKLLLGPGRKAALAAMRRTGIGHYMPHMNDVILHQLMLLPFNGVSPDDVWTLVLVAGLHPESLRAWKRSKKQEGRAKTFAPLVHEQTLSDWQRYRLSDEELDHLNQMTGYRHEGRASLPIRRLQDLTVNGRDMMDLGLRKHQIKEALHHLEQQVVHRQLDNEREILLKEVMNWKNQHGTGSSRH,seq_7a7b284d7483b481,0.149,-0.826813731587726,s^(-1),wildtype,BRENDA, +fold5_WT_idx010229,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,10229,1.1.1.25,Pseudomonas putida,shikimate,C[C@@H]1N=C(O)N[C@@H]1CCCCCC(=O)O,MTQAATRPTNDAGQDGGNNSDILVVARQQVLQRGEGLNQDQVLAVLQLPDDRLEELLALAHEVRMRWCGPEVEVEGIISLKTGGCPEDCHFCSQSGLFASPVRSAWLDIPSLVEAAKQTAKSGATEFCIVAAVRGPDERLMAQVAAGIEAIRNEVEINIACSLGMLTAEQVDQLAARGVHRYNHNLETARSFFANVVTTHTWEERWQTLSMVRDAGMEVCCGGILGMGETLQQRAEFAAELAELGPDEVPLNFLNPRPGTPFADLEVMPVGDALKAVAAFRLALPRTMLRFAGGREITLGDLGAKRGILGGINAVIVGNYLTTLGRPAEADLELLDELQMPLKALNASL,seq_04359069b0bdd010,0.0016,-2.7958800173440754,s^(-1),wildtype,BRENDA, +fold5_WT_idx010488,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,10488,1.1.1.37,Taenia solium,(s)-malate,CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCC,MKLRRTATYVTSLLAAVTLALTGASAAAAADAQAAGGYVALGDSYSSGVGAGSYDSGSGDCRRTPKAYPALWAAANSPASFDFVACSGAVTSDVLNKQMGPLNSSTSLVSLTIGGNDAGFADVMTTCVLQSEANCIARVNTAKAFVESTLPGRLDSVYSQVRAKAPSANVVVLGYPRFYKLNGTCVAGLTEGERTAINGAADLLNSVISKRAADHGYAYGDIAAAFTGHEICSGDSWLHSVKWTGINDSYHPTAAGQSGGYLPVLNSKA,seq_3309c7332b56ff48,630.0,2.7993405494535817,s^(-1),wildtype,BRENDA, +fold5_WT_idx010518,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,10518,1.1.1.376,Azospirillum brasilense,d-galactose,CC(=O)Oc1ccc2c(C)cc(=O)oc2c1,MILRILNLVMLAILARTTFAQLQQVTNFGPNPTNVGIYAYRPSGLPANPALIVAMHYCTGTAQAYYSGTRYATLANTYKFIVIYPNAPDSGGCWDVHTNATLTHDAGGDSLGIASAIRYAINTWGVDRNRVFATGTSSGAMMTNVLAGAYPDLIKAGAAFAGVPYGCFAGPGMWNSQCAQGQLTKTAQQWGDQVRSGYPGYTGSRPKMQIWHGTRDETLNYNNFDEAIKQWTNIFGYSTTATQVQQNSPLSGWTRSTYGPNFQAISAANVPHNIPVQENDVLNWFGITGGGPTTTTTTTGPTQPPTTTTPGGPLQTQWGQCGGIGWTGPTACQPPFTCQYTNDWYSQCR,seq_9c3318c59800ac77,456.0,2.6589648426644352,s^(-1),wildtype,BRENDA, +fold5_WT_idx010640,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,10640,1.1.1.42,Bifidobacterium longum,nad+,CCCC(=O)Oc1ccc([N+](=O)[O-])cc1,MPSGENQFYVDKPSRGENYGAYVADELVEFTRKMFPLSYKKEDTFIAGLSMGGYGALINGLKYHETFSHIGAFSPGLMIDDIASRSELLSVTGWSMDFYGNSFGGIDTIKNSDKDYYYLIDQLLENKKEIPKIYLPIGTDDFLLESVRGFKSFVDKREVPLTYIEDDGGHEWDFWDKYVKNFLEWLPLEEKGNYLNSGNVAEHGFRDADAQKAQAALVAWFEETLKK,seq_0cb6cd020c95fc06,417.15,2.6202922479198407,s^(-1),wildtype,BRENDA, +fold5_WT_idx010724,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,10724,1.1.1.51,Mesocricetus auratus,"5beta-androstane-3beta,17beta-diol",O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,MGFLRNRIVGITLAGAVALGSAGTGSAAMETAKKKEEPKVKNVIMMVMDGTSSSAPTLARWYKGEPLAMDQIVSGGVRTYSAESAITDSAPAATAMATGRKSNSSYIGVLPSKVNTPGVEKVREKDHYRPVANVLEGAKQKGKATGIIATSEIQHATPAGYSGHHKDRNNFEVLGEQQVYQNMDVVLGGGKESLQPGTKDKSREDGEDLVKVLKDKKYDFVETKDQLLKSKSKKIWGAFSQRDLAYDMDRRATHPEQPTIAEMTKKSIQTLSKDKDGFFLFVEGSKPDWAAHQNDPIGMISDVLAFDNAVKEALDFAKKDKHTMVIAVSDHGNSGISIGNSNTTKGYDTTPVSAYVDPLKKAKMTVEGATGKLKDDLSNIEEAAKLYGLDDLTPAEKEQLKSVKNKKEAASLFTKLLSNRANIGFTTGGHTGEDVFLYSYGPEKPQGLVENTDIAKTMAKAMGFNLDKLTNELFIEAKQAFKKAGASVTIDQKDPANPVLVAARKKAKAEMPVNKNIIRINGKEYELDSVIVESNGSFYVPKEAVQLFKKYAR,seq_4fed8ad0a08da007,16.0,1.2041199826559248,s^(-1),wildtype,BRENDA, +fold5_WT_idx010725,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,10725,1.1.1.51,Mesocricetus auratus,5beta-dihydrotestosterone,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,MPHQNRQGRWCRKGWAVVALTGSMSWMPLANAAEIKNVILMIGDGMGPQQVGMLETYANRAPDSIYQGRSTALYQLAKEGVVGASLTHPEDAVVVDSACSATQLSTGIFTGGEVIGIDSEGNRVETVLELAKRVGKATGLVSDTRLTHATPAAFAAHQPHRSLENAIAEDMLMTGPDVMLSGGLRHFVPYSVSEPGESAGSVETLMQGAWSPTSKRKDERNLLQEAADQGYGLAFTRDQMAALNGTKVLGLFANSGMADGISFRDSHDDPQRQQPTLHEMTQKALSMLEQDDDGFFLMVEGGQIDWAAHSNDAGTMLNELIKFDEAVQGVFDWARDRDDTIILVTADHETGAFGFSYSSANLPAAQKKSGPAFADQDYAPNFNFGDFSILDSLYEQKQTYYELLSDFEALPQGERTPARLMAAVNGNSDFQITEAQAAEVLANKPNPYHVDGHSYLGVSEVPAVHDFDAFFPYNDRGNLLARALATQQNTVWGTGTHTHTPVNVFAWGPANDILPVSSILHHSEIGQYLKTVVAK,seq_0e7d6f85d878716b,28300.0,4.451786435524291,s^(-1),wildtype,BRENDA, +fold5_WT_idx010751,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,10751,1.1.1.6,Klebsiella pneumoniae,nad+,N[C@H](COP(=O)(O)O)Cc1cnc[nH]1,MKKLDYHFHSHFSADSEELPRKHVTEAIAHGLEEICFTEHRDFYFPGMDFSLNLPEYFQEINRLQAEFKDKIKIKIGLEMGIDLRFKSEINQFIDSAPFDFVIASVHEIGDIEVYDGTEFYLQKIKEEAQREYLLACLDVVQNFENYNSFGHLDYVARYGPYTDKSIKFAENREILFEILRALASKEKALEINTRLFDDPKTEQFYSDLLINFKKLGGKFITLGTDSHIAKRDWLSIHKARTLIKKAGFHELATFSGMKIDKNKKSIKE,seq_149449d0a1c56d2b,174.0,2.2405492482826,s^(-1),wildtype,BRENDA, +fold5_WT_idx010802,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,10802,1.1.1.79,Arabidopsis thaliana,glyoxylate,O=C(O)C1(O)C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@H](O)COP(=O)(O)O)O1,MQQKLENIKFVITDVDGVLTDGQLHYDANGEAIKSFHVRDGLGIKMLMDADIQVAVLSGRDSPILRRRIADLGIKLFFLGKLEKETACFDLMKQAGVTAEQTAYIGDDSVDLPAFAACGTSFAVADAPIYVKNAVDHVLSTHGGKGAFREMSDMILQAQGKSSVFDTAQGFLKSVKSMGQ,seq_0a53934b096d842d,0.021,-1.6777807052660807,s^(-1),wildtype,BRENDA, +fold5_WT_idx010811,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,10811,1.1.1.81,Methylococcus capsulatus,nadh,Cc1cc(=O)oc2c(F)c(OP(=O)(O)O)c(F)cc12,MPPSPLDDRVVVALSRPVRPQDLNLCLDSSYLGSANPGSNSHPPVIATTVVSLKAANLTYMPSSSGSARSLNCGCSSASCCTVATYDKDNQAQTQAIAAGTTTTAIGTSTTCPANQMVNNNENTGSLSPSSGVGSPVSGTPKQLASIKIIYPNDLAKKMTKCSKSHLPSQGPVIIDCRPFMEYNKSHIQGAVHINCADKISRRRLQQGKITVLDLISCREGKDSFKRIFSKEIIVYDENTNEPSRVMPSQPLHIVLESLKREGKEPLVLKGGLSSFKQNHENLCDNSLQLQECREVGGGASAASSLLPQPIPTTPDIENAELTPILPFLFLGNEQDAQDLDTMQRLNIGYVINVTTHLPLYHYEKGLFNYKRLPATDSNKQNLRQYFEEAFEFIEEAHQCGKGLLIHCQAGVSRSATIVIAYLMKHTRMTMTDAYKFVKGKRPIISPNLNFMGQLLEFEEDLNNGVTPRILTPKLMGVETVV,seq_07e6efb399c7bb5c,0.21,-0.6777807052660807,s^(-1),wildtype,BRENDA, +fold5_WT_idx010869,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,10869,1.1.1.86,Meiothermus ruber,nadph,N[C@H]1[C@H](O)[C@@H](COP(=O)(O)O)OC(O)[C@@H]1O,MLLSKKSEYKTLSTVEHPQYIVFCDFDETYFPHTIDEQKQQDIYELEDYLEQKSKDGELIIGWVTGSSIESILDKMGRGKFRYFPHFIASDLGTEITYFSEHNFGQQDNKWNSRINEGFSKEKVEKLVKQLHENHNILLNPQTQLGKSRYKHNFYYQEQDEINDKKNLLAIEKICEEYGVSVNINRCNPLAGDPEDSYDVDFIPIGTGKNEIVTFMLEKYNLNTERAIAFGDSGNDVRMLQTVGNGYLLKNATQEAKNLHNLITDSEYSKGITNTLKKLIGS,seq_8e05e6865f2072e5,32.0,1.505149978319906,s^(-1),wildtype,BRENDA, +fold5_WT_idx010919,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,10919,1.1.1.95,Mycobacterium tuberculosis,3-phosphohydroxypyruvate,O=[N+]([O-])c1ccc(OS(=O)(=O)O)cc1,MQKISIIFNLFLSLGCLAFTFNGSASETKNEWITLGTMAGPIPNAKHSQPANAMLVNGNTYVVDAGDGTAGQLAKVGLDIKNVDAVFLSHLHFDHTGGLPAILSLRWQTSARNELVVYGPPGTQQTVDGIFEYMTYGTLGHYGVPGQVPAPANTNIKVVEVEDGTQLKLPDFTVDVIRNSHYSWPKGSEEWKKFQALSFKFSLQDYTVVYTGDTGPSSAVEKLSSGVDLLVSEMMDIDHTVNMIKETNPQMPKGKFIGIHKHLSKHHLSPKQVGELAKAANVGSLVITHMAPGLDTQAEIDFYTKQVASEYKGPISVAQDLNRYELKR,seq_1c8c30c2b057a0b9,256.9,2.4097641042663462,s^(-1),wildtype,BRENDA, +fold5_WT_idx010927,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,10927,1.1.1.95,Marchantia polymorpha,nad+,CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl,MQPKIYWIDNLRGIACLMVVMIHTTTWYVTNAHSVSPVTWDIANVLNSASRVSVPLFFMISGYLFFGERSAQPRHFLRIGLCLIFYSAIALLYIALFTSINMELALKNLLQKPVFYHLWFFFAIAVIYLVSPLIQVKNVGGKMLLVLMAVIGIIANPNTVPQKIDGFEWLPINLYINGDTFYYILYGMLGRAIGMMDTQHKALSWVSAALFATGVFIISRGTLYELQWRGNFADTWYLYCGPMVFICAIALLTLVKNTLDTRTIRGLGLISRHSLGIYGFHALIIHALRTRGIELKNWPILDIIWIFCATLAASLLLSMLVQRIDRNRLVS,seq_9ea60071b4ea84cb,30900.0,4.489958479424835,s^(-1),wildtype,BRENDA, +fold5_WT_idx011003,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,11003,1.1.3.41,Acidothermus cellulolyticus,d-mannitol,NC1C(O)O[C@H](CO)C(O[C@@H]2O[C@H](CO)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@H](O)C2N)C1O,MRYLATAAVLAGAGLASAYSVPANLQQIYNKHKTGTCQNKLQDGFSDGISGPGTSAYCGDIQGAIFLHSSANGGQYDNMDIDCDGANNSGGDCANDPSGQSMTAFMDTVKQYGISDLDANIHPYVVFGNSGSSPTFDPQQYGMQPLSVMAVVCNNQLFYGVWGDTNGDIATGEASISLAKLCFPNDGITGDNGHDQDDVLYIGFTGQDTVPGASAAWTASDTSTFEESIKGLGDRLVAKLSA,seq_ab5fc15dcf41f1e0,0.47,-0.3279021420642826,s^(-1),wildtype,BRENDA, +fold5_WT_idx011013,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,11013,1.1.3.46,Streptomyces coelicolor,l-mandelate,O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO,MLMKYAHHFHAYQPGDIVHVKDGDGSRPIEYEERRSPVAIRIRGEEVRGENWTRAMLYSYEHIADTLSRMEGVSIDIEPFTFLMLLRYRRRAFEDTVELLQRFDAVPTTPFHPIVPHLDEFEQRILARVSFDFYAPLIGKKPVIGYWLPEAVITRKTAEIVESSTDRRLVFLLDERQLLYDFPQAKHSCNRYSSSFVFGREWSLSDAFAFNTLDVPGLVERTLSYRDDHKENLGVPYLVFTASDLESLLGNPEQLDRFTAWMDGLKGRGVERVSAMEFVAKKLSGEFRRLDGECSFEMPVKDYSSWSDYFDLSLDGKTSDSRWLGYRRADGRVFAREARGKGISQLWKVAFTRLFEELNRTVRLGVLKGLAELNALSEEFLVRYARVFFRDYYDHFGLETSMDYVLEPANGDEKALRLGRIYYLMLLANHSCPRFWENLDTRVAFGNISTMAKALIELMRYFDGSELQGFFIEAYLKLLNFDKLYHLWNLSAMPPLEGWETSWRAWEEALKPEVPNSGYNVVTRAALYVGKRDLRGELRNLIGHYNLDWAVADTGHIPGEVHGDWENREWCEHRL,seq_1e7ad521833b79b1,11.45,1.0588054866759067,s^(-1),wildtype,BRENDA, +fold5_WT_idx011031,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,11031,1.1.3.47,Fusarium oxysporum,benzyl alcohol,COc1cc2c(=O)c(-c3cc4c(cc3OC)OCO4)coc2cc1O[C@@H]1O[C@@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,MHAMTFKAILLLGLLALVSTSASIAFAKEVRATITEVPPFNRNSFPSDFIFGTAASSYQYEGEGRVPSIWDNFTHQYPEKIADGSNGDVAVDQFHHYKEDVAIMKYMNLDAYRLSISWPRILPTGRASGGINSTGVDYYNRLINELLANDITPFVTIFHWDLPQALEDEYGGFLNHTIVNDFRDYADLCFNLFGDRVKHWITVNEPSIFTMNGYAYGIFAPGRCSPSYNPTCTGGDAGTEPDLVAHNLILSHAATVQVYKKKYQEHQNGIIGISLQIIWAVPLSNSTSDQKAAQRYLDFTGGWFLDPLTAGQYPESMQYLVGDRLPKFTTDEAKLVKGSFDFVGINYYTSSYLTSSDASTCCPPSYLTDSQVTFSSQRNGVFIGPVTPSGWMCIYPKGLRDLLLYIKEKYNNPLVYITENGMDELDDPSQSLEESLIDTYRIDSYYRHLFYVRSAIGSGANVKGFFAWSLLDNFEWNEGFTSRFGLNFVNYTTLTRYHKLSATWFKYFLARDQEIAKLDISAPKARWSSSTMIKEEKRKPKWAIQAF,seq_a171d2329acb0ebe,20.0,1.3010299956639813,s^(-1),wildtype,BRENDA, +fold5_WT_idx011041,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,11041,1.1.3.7,Pleurotus eryngii,"2,4-hexadienal",Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)ccc12,MSWQKCSSGGSCTTVQGEVVIDSNWRWVHDKNGYTNCYTGNEWNTTICSDAKSCAANCALDGADYSGTYGVTTSGNALTLKFVTKGSYSTNIGSRLYMMASSTKYQMFTLLGNEFTFDVDVSKLGCGLNGALYFVAMDEDGGMSKYSANKAGAKYGTGYCDAQCPRDLKFINGQANSAQWTPSSNDQNAGVGQYGSCCAEMDIWYANSISAAVTPHPCETVEQHQCEGDSCGGTYSGDRYGGDCDPDGCDFNAYRQGVKDFYGPSMTVDTTKKFTVVTQFIKGSDGELSEIKRFYVQDGKVIENANSTIPNNPGNSITPDFCKAQKVAFGDRDVFNEKGGFPQFSKAVQTPMVLVMSLWDDHYANMLWLDSTYPVDADPSEPGKARGTCDTSSGVPKDVEANQASNQVIYSNIKFGPIGSTFKQS,seq_d71eec3194b7aad5,0.35,-0.45593195564972444,s^(-1),wildtype,BRENDA, +fold5_WT_idx011198,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,11198,1.1.99.29,Leucoagaricus meleagris,d-sorbose,O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,MDSNGYLVVGVVAFALPCSFRVSLTDSVPLFSPVHDAASLTRNSFPAGFIFGAGSSAYQFEGAAKEGGRGPSIWDTFTHNHPEKIRDGANGDVAVDQYHRYKEDVKIMKDMNLDSYRFSISWPRILPKGKLSGGVNQEGINYYNNLINELLANGVLPYATLFHWDLPQALEDEYGGFLSSHIVDDFQDYADLCFKEFGDRVKFWTTLNEPWLFSQGGYATGATAPGRCTGPQCLGGDAGTEPYIVTHNQILAHAAAVHVYKTKYQAHQKGKIGITLVSNWFIPLAENSTSDIKAARRAIDFQYGWYMEPLTKGEYPKNMRALVGSRLPKFTKWQAKLVNGSFDFIGLNYYSSGYINGVPPSNDKPNFLTDSRTNTSFERNGRPLGLRAASVWIYFYPRGLLDLLLYTKEKYNNPLIYITENGMNEFNDPTLSVEEALMDIYRIDYYYRHFFYLRSAIKAGANVKGFFAWSFLDCNEWFAGFTVRFGLNFVDYKDGLKRYPKLFAQWYKNFLKRN,seq_6df4cc969372be91,13.0,1.1139433523068367,s^(-1),wildtype,BRENDA, +fold5_WT_idx011243,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,11243,1.1.99.40,Saccharomyces cerevisiae,pyruvate,OC[C@H]1O[C@@](CO)(OC[C@@]2(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O,MISPLLKTLPLLAAVYAAELDLPNLSALNKRQDNSSASTECSLDQTVAPGNLTLCGNATLFTTFRPKARFIAPEGWMNDPMGLYQRADGSIHAGYQSHPKHIQWGNISQGAAYSSDFTSWTDFNGSEGYKTIWPSQIYDIRGVFDGSIIKEGIDGYPTILYTSTSFGPLGATLNEAEGTETQSLAYTTDDGASWIKLGYGAGQNPVIYEWPETNLTGFRDPYVFQSPRLEALLANTTSITNATGDHFATISGGVHGDGARLFLYRQHTTGEFIKWTYLGPLVTTGYKESYGEWSGNYGINFETAGVTRLNPAGAAWDNGSDTTAVDFVTFGTEQGRADHQNHWPLWAAVDYEVRDNGSIEAVIAYSGVQDWGRSYAYASFPVEGYRQVSVGWIYEDDDNVILAKQFGYQGAFTLFRDLFVKVVENVSPSTPGLFEQASWSTKNSTDGMSVTVTTLGQRVVPETLAAYKGNSTVSTLAPVMLNESAAAYTPFSSQPTDRFYALTGSFEFGLNTTAKAGFRVLASEEEYTDIWFDPASENLTVVRTASSLIKSFGNDTELAKVKLYEIVGAESKTLNLTVFVDGSVIEIYANDEVALSTRAYPWLANSTGAGLLADGTTAGDVVGVSGLELWDGLVDAWPARPANTSQGLVWDGPTAAMYGLFAGY,seq_3166ea6f1ccda147,1.5,0.17609125905568124,s^(-1),wildtype,BRENDA, +fold5_WT_idx011284,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,11284,1.10.3.2,Ganoderma fornicatum,guaiacol,O=[N+]([O-])c1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1,MAANDLAPLITHLYTADPSAHSFNGKLYVYPSHDRETEIEDNDNGDQYDMNDYHVFSMEEMGGPVTDHGVALKAEDIPWVSKQLWAPDAAEKDGKFYLYFPARDKDGVFRIGVASSDKPEGPFTPEPEPIKGSYSIDPASFVDTDGQAYLYFGGIWGGQLQCWRSGKYDASAYTSMENSGDEDAIQPRVAKLTNDMKEFDGPIRNLAILDEHGQPLKAHDHDRRFFEAAWMHKYNGKYYFSYSTGDTHFLCYAIGDHPLGPFTYAGRILEPVVGWTTHHSIAEFKGKWYLFHHDASLSKGVNHLRCVKVREIFYDKDGKITLTPQ,seq_581e31d20b90ac96,21.2,1.3263358609287514,s^(-1),wildtype,BRENDA, +fold5_WT_idx011307,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,11307,1.11.1.16,Rhodococcus jostii,h2o2,OC[C@H]1O[C@@H](OC2[C@@H](CO)O[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,ASSFEWFGSNESGAEFGSGNIPGVEGTDYTFPNTTAIQILIDAGMNIFRVPFLMERMIPTEMTGSLDTAYFEGYSEVINYITGKGAHAVVDPHNFGRYYGTPISSTSDFQTFWSTLASQFKSNDLVIFDTNNEYHDMDESVVVALNQAAIDGIRDAGATTQYIFVEGNAYSGAWTWTTYNTAMVNLTDPSDLIVYEMHQYLDSDGSGTSDQCVSSTVGQERVVDATTWLQSNGKLGILGEFAGGANSVCEEAVEGMLDYLAENSDVWLGASWWSAGPWWQDYIYSMEPPNGIAYESYLSILETYF,seq_38589386c1334016,156.0,2.1931245983544616,s^(-1),wildtype,BRENDA, +fold5_WT_idx011331,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,11331,1.11.1.19,Pleurotus sapidus,reactive blue 5,CC(O)=N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O,MKVRAIKSFLATTMAMTFLVSMGQGSILTKANTINNMKYVTEAFGAIPTEEQVSYQKEELTAFIHFGVNTFTGREWGDGTENPEIFNPTNLDADQWVKTLADAGFGRVILTAKHHDGFCLWDSAYTKHDVASSPWKNGKGDVVKEVSEACAKYNIKFGVYLSPWDQNSEHYGEGNGGDYNEFYMNQLRELLTNYGPIAEVWMDGAKGSNVKQEYNFEEWFALIKELQPECLIFSPQGPDIRWIGNEKGYAGEPCWSTIDIEKMKERENPTYLNNGEEGGSDWVVGESDVSIRPGWFYHESQDNEVKSLEKMMDIYFKSIGRNSVLLLNVPPNKEGKLHENDVNRLKEFGETIKELFNDDLALNKEVIVDSFANRDETYGANKIVDGDYDTYWAPDNSSKTGTIEIDLGGSKEFDVISLQEYIPLGQRVSSFNIEVLQGENWNKVYEGKTIGYKRLIRISPTKGEKIRINITGSLEVPLINNVGVYKQPISIELPSGPPAGLKVLNDDNKGNELEQFNFSDGWVYETIHGENDLGGDAHYTSKTNATVNIKFNGTKFFLSGTKDSGHGIMEISIDGENPVEVDLYSPNRKCKEIVFESEDLSDGEHEVTVKCTGRKNSSSRGTAAHIDGAYVLDNGGKGMVEFEKVGYEVSENIGTATFKVIRKGGSNGKLEVNYDTLAGTALNGVDYQTWSGTLAFNEGETEKTFDITIIDDKEKEEPKEFYLKLSDPIGGILGFNSRATVTINDDEQIKIETKDTGDGLHQFNFSGGWNKETDGAWTNNMNSTFSIKFRGKQISLIGAKDPNHGIYEISIDGGEFVEVDAYAESRVTNQVIYESEVLTSGEHILNFRLKGENPHGGRADGQLNYALVDTSEDNLVEPEMPTTDLNKDGKVDIGDLSLASKHYGENIKEYDINGDGVIDEFELNSITNDILK,seq_2a512ed3de5acdb8,23.6,1.3729120029701067,s^(-1),wildtype,BRENDA, +fold5_WT_idx011344,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,11344,1.11.1.21,Mycobacterium tuberculosis,h2o2,O=[N+]([O-])c1ccc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)cc1,MSKSIARMTIDPQYQLADVDPRLFGSFIEHLGRAVYGGIYEPDHPSADEMGFRQDVLELVRELQVPIVRYPGGNFVSGYRWEDGVGPLASRPAQLDLAWRSLEPNRVGVNEFVEWAKRANSEVMMAVNLGTRGIDEAKQIVEYCNHPGGSYWSDLRKSHGYEQPHGIKVWCLGNEMDGPWQIGHKTAEEYGRIAEEAAKVMKWVDPSIELVACGSSGSKMPTFPDWERIVLEHTYDHVEYISMHSYYGNRENDLATYLAQSLDMDHFIRSVIATCDYVKAKKRSKKTINISFDEWNVWFHSNEADKQVAPWQVGPPLLEDVYTFEDALVVGCLLITLLRHADRVKMACLAQLVNVIAPIMTENGGVSWKQTIYYPFLHASRYGRGKVMHCSLQSPKYDCKEFTDVPLVESVAVWNQDIAELTIFAVNRSQDGGIELECDIRGFAQASVIEHTVLVHSDLKAANTKEEPQEVIPQHAQGAKVDGGLLFAPLPKLSWNVIRLRV,seq_9b4d84e9928f4158,23.0,1.3617278360175928,s^(-1),wildtype,BRENDA, +fold5_WT_idx011399,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,11399,1.13.11.1,Pseudomonas reinekei,3-methylcatechol,OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,MRIVNKKIIFFGDFGIDDAVALIYANKTCKLDILGIVAEYGNVSRDIVTENVYFLERYYATQVKIIEGASRPMTAEEPLFFPEIHGDHGLGPIIPPEMRICKRENFCELIKLIEPCPEDIIIVATGRLTTLATLFLLYPNIMDRICSYYIMGGAFLFPGNVTPVSEANFYGDPIAVNIVMKYAKNASIYPLNVTQGALITPEMANIIDKQGTGQAKLIKPMIDFYYENFYKKEYPGIGGSPIHDLLPFISFINDSIFEYKKSAVWISTTNDVTRGQSVADFRKIAEPTRFDDRPIQRIAVGFNYAAFKEEFMRTILKPDCP,seq_9af7581181ea80e6,48.9,1.6893088591236203,s^(-1),wildtype,BRENDA, +fold5_WT_idx011527,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,11527,1.13.11.66,Sphingobium chlorophenolicum,2-chloro-6-methylhydroquinone,N=C(N)NCCC[C@H](N=C(O)[C@H](Cc1ccccc1)N=C(O)[C@@H]1CCCN1C(=O)[C@H](CO)N=C(O)[C@H](Cc1ccccc1)N=C(O)CN=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)C(=O)O,MSDLLSVFLHLLLLFKLVAPVTFRHHRYDDLVRTLYKVQNECPGITRVYSIGRSVEGRHLYVLEFSDHPGIHEPLEPEVKYVGNMHGNEALGRELMLQLSEFLCEEFRNRNQRIVQLIQDTRIHILPSMNPDGYEVAAAQGPNKPGYLVGRNNANGVDLNRNFPDLNTYIYYNEKYGGPNHHLPLPDNWKSQVEPETRAVIRWMHSFNFVLSANLHGGAVVANYPYDKSFEHRVRGVRRTASTPTPDDKLFQKLAKVYSYAHGWMFQGWNCGDYFPDGITNGASWYSLSKGMQDFNYLHTNCFEITLELSCDKFPPEEELQREWLGNREALIQFLEQVHQGIKGMVLDENYNNLANAVISVSGINHDVTSGDHGDYFRLLLPGIYTVSATAPGYDPETVTVTVGPAEPTLVNFHLKRSIPQVSPVRRAPSRRHGVRAKVQPQARKKEMEMRQLQRGPA,seq_1f8049b98e080cf7,19.7,1.294466226161593,s^(-1),wildtype,BRENDA, +fold5_WT_idx011544,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,11544,1.13.11.80,Streptomyces toyocaensis,"(3,5-dihydroxyphenyl)acetyl-coa",Cc1c(C(O)=N[C@H](C(O)=N[C@H](C)[C@@H](O)[C@H](C)C(O)=N[C@H](C(O)=NCCc2nc(-c3nc(C(O)=NCCC[S+](C)C)cs3)cs2)[C@@H](C)O)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](OC(=N)O)[C@@H]2O)c2cnc[nH]2)nc([C@H](CC(=N)O)NC[C@H](N)C(=N)O)[nH]c1=N,MSSSGLNSEKVAALIQKLNSDPQFVLAQNVGTTHDLLDICLKRATVQRAQHVFQHAVPQEGKPITNQKSSGRCWIFSCLNVMRLPFMKKLNIEEFEFSQSYLFFWDKVERCYFFLSAFVDTAQRKEPEDGRLVQFLLMNPANDGGQWDMLVNIVEKYGVIPKKCFPESYTTEATRRMNDILNHKMREFCIRLRNLVHSGATKGEISATQDVMMEEIFRVVCICLGNPPETFTWEYRDKDKNYQKIGPITPLEFYREHVKPLFNMEDKICLVNDPRPQHKYNKLYTVEYLSNMVGGRKTLYNNQPIDFLKKMVAASIKDGEAVWFGCDVGKHFNSKLGLSDMNLYDHELVFGVSLKNMNKAERLTFGESLMTHAMTFTAVSEKDDQDGAFTKWRVENSWGEDHGHKGYLCMTDEWFSEYVYEVVVDRKHVPEEVLAVLEQEPIILPAWDPMGALAE,seq_4c70efeb70c2f357,4.0,0.6020599913279624,s^(-1),wildtype,BRENDA, +fold5_WT_idx011545,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,11545,1.13.11.80,Amycolatopsis orientalis,phenylacetyl-coa,Cc1c(C(O)=N[C@H](C(O)=N[C@H](C)[C@@H](O)[C@H](C)C(O)=N[C@H](C(O)=NCCc2nc(-c3nc(C(O)=NCCCCNC(=N)N)cs3)cs2)[C@@H](C)O)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](OC(=N)O)[C@@H]2O)c2cnc[nH]2)nc([C@H](CC(=N)O)NC[C@H](N)C(=N)O)[nH]c1=N,MSSSGLNSEKVAALIQKLNSDPQFVLAQNVGTTHDLLDICLKRATVQRAQHVFQHAVPQEGKPITNQKSSGRCWIFSCLNVMRLPFMKKLNIEEFEFSQSYLFFWDKVERCYFFLSAFVDTAQRKEPEDGRLVQFLLMNPANDGGQWDMLVNIVEKYGVIPKKCFPESYTTEATRRMNDILNHKMREFCIRLRNLVHSGATKGEISATQDVMMEEIFRVVCICLGNPPETFTWEYRDKDKNYQKIGPITPLEFYREHVKPLFNMEDKICLVNDPRPQHKYNKLYTVEYLSNMVGGRKTLYNNQPIDFLKKMVAASIKDGEAVWFGCDVGKHFNSKLGLSDMNLYDHELVFGVSLKNMNKAERLTFGESLMTHAMTFTAVSEKDDQDGAFTKWRVENSWGEDHGHKGYLCMTDEWFSEYVYEVVVDRKHVPEEVLAVLEQEPIILPAWDPMGALAE,seq_4c70efeb70c2f357,11.0,1.0413926851582251,s^(-1),wildtype,BRENDA, +fold5_WT_idx011549,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,11549,1.13.11.88,Pseudomonas putida,isoeugenol,C[C@H](N)C(O)=N[C@@H](C)C(O)=N[C@@H](C)C(O)=N[C@@H](C)C(=O)O,MKKVSTLDLLFVAIMGVSPAAFAADLIDVSKLPSKAAQGAPGPVTLQAAVGAGGADELKAIRSTTLPNGKQVTRYEQFHNGVRVVGEAITEVKGPGKSVAAQRSGHFVANIAADLPGSTTAAVSAEQVLAQAKSLKAQGRKTENDKVELVIRLGENNIAQLVYNVSYLIPGEGLSRPHFVIDAKTGEVLDQWEGLAHAEAGGPGGNQKIGKYTYGSDYGPLIVNDRCEMDDGNVITVDMNSSTDDSKTTPFRFACPTNTYKQVNGAYSPLNDAHFFGGVVFKLYRDWFGTSPLTHKLYMKVHYGRSVENAYWDGTAMLFGDGATMFYPLVSLDVAAHEVSHGFTEQNSGLIYRGQSGGMNEAFSDMAGEAAEFYMRGKNDFLIGYDIKKGSGALRYMDQPSRDGRSIDNASQYYNGIDVHHSSGVYNRAFYLLANSPGWDTRKAFEVFVDANRYYWTATSNYNSGACGVIRSAQNRNYSAADVTRAFSTVGVTCPSAL,seq_90220e5ce76fc346,250.0,2.3979400086720375,s^(-1),wildtype,BRENDA, +fold5_WT_idx011582,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,11582,1.14.11.4,Homo sapiens,2-oxoglutarate,CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O,MKKHLISIAIAFSLSSLSLSSFSQSTQIKIERDNYGVPHIYASDTYSLFYGYGYAVAQDRLFQMEMAKRSTQGTVSEVLGKDYISFDKEIRNNYWPDSIHKQITQLSSKEQDILRGYADGMNAWIKQINAKPDDLMPKQFIDYDFLPSQWTSFDVAMIMVGTMANRFSDMNSEIDNLALLTALKDKYGEQMGVEFFNQINWLNNPNAPTTISSEEFTYSDSQKTKNITQLNQISDYRLTAPMFERTAKDATGKLIALSSQENNALIAQQYEQGGANGLAGYPTTSNVWLVGKTKASDAKAILLNGPQFGWFNPAYTYGIGLHGAGFNLVGNTPFAYPAILFGHNGQISWGSTAGFGDGVDIFAEQISPEDPNSYLHQGQWKQMLSRQETLNVKGEKPITFDVYRTVHGNVVKRDNTTHTAYSKARAWDGKELTSLMAWVKQGQAQNWQQWLDQAQNQALTINWYYADKDGNIGYVHTGHYPERQINHDPRLPVSGTGEWDWKGTQPFTNNPKVYNPKSGYIANWNNSPAKNYPASDLFAFLWGSADRVTEIDSRIEAYDKLTADDMWTILQQTSRVDLNHRLFTPFLTQATQGLPSTDNAVKLVSILQQWDGINQLSSDGKHYIHPGSAILDIWLKEMLKATLGQTIPAPFDKWYLASGYETTQEGPTGSLNISTGAKLLYESLLEDKSPIPQPIDLFSGQSRNDVIKKALNATYQKMRVKYGDNPANWQTPATALTFRENNFFGIPQALPQENFHQNEYHNRGTENDLIVFTEKGVNAWDVVAPGQSGFISPQGKPSPHYQDQLSLYQQFGKKPLWLDSEELTPHVESTETLIIER,seq_c3266d97f37a6e91,142.3,2.1532049000842846,s^(-1),wildtype,BRENDA, +fold5_WT_idx011610,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,11610,1.14.11.60,Arabidopsis thaliana,scopoletin,CC(=O)C=O,MTTVMNDKHPTPDPAEDNAFFPSAYSLSQFTASKSDLSGAHYPTPYQGGRWKILVVGADERYLMMDNGTFFSTGNHPVETLLPMYHLDKAGFSFDIATLSGNPVKFEWWAMPREDQEVNGLYSKYQSSFRQPLKLSDVIETALGEDSDYIGVFIPGGHGALMGLPDSQEVKAVLQWAMKQNKFIISLCHGPAAFLAVGDDPLFAGYKIVAFPDEMDAQTPSIGYMPGHLTWKFGEQLQAIGFELLNTGISGQVFQDRKMLTGDSPLAGNALGQLAAKALLAEVEQK,seq_ce66fcb3e6ea3337,0.663,-0.17848647159522685,s^(-1),wildtype,BRENDA, +fold5_WT_idx011664,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,11664,1.14.13.196,Aspergillus fumigatus,l-ornithine,CC(O)=N[C@@H](CCCN)C(=O)O,MASSSKALIESIGSLDKDSYVSLLSKLIGESKFVQNNPPELIPQEDLIVKHVLDSLRPYSTETGGGPLVINHVAYHSGRGNLIVEYPGSVPGKILSFVGMHMDVVTANPDDWEFDPFSLSIDGDKLRGRGTTDCLGHVALVTELMKKLGQAKPALKSTVVAVFIASEENSSIPGVGVDMLVKDKLLDKLKSGPLYWIDTADKQPCVGTGGMIPWKLQFTGKLFHSGLAHKAINAMELAMEGLKEIQARFYRDFPPHPQEEVYGFATPSTMKPTQWCYPAGGINQIPGECTVSGDVRLTPFYDVKEVITKLQEYVDDINGNIERLETRGPVSKYVLPDENLRGRLTLSFDEASAGVACNLDSPGFHVLCKATEEVVGHVKPYSITGTLPLIRDLQDEGFDVQTSGYGLMATYHAKNEYCLLTDMCQGFDVFIRIISQLEQV,seq_91d1f1fff10f4a4e,2116.0,3.325515663363148,s^(-1),wildtype,BRENDA, +fold5_WT_idx011745,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,11745,1.14.14.1,Rhodococcus ruber,nadh,N=C([O-])NC(=O)O,MNLTITHSLMTSTVLEQQAPLNLASFKHAYAYCSDPKDVLREIYHRIDIAGTHPVWISLLPLNVALDMLEQAMARKARGEELPLFGIPFGVKDNIDVFGLPTTAGCPEFSYMPQSHAFVVEQLIAAGAIPIGKTNLDQFATGLNGTRSPYGIPTCVFDERYISGGSSSGSAVAVGSGFVPFSLGTDTAGSGRVPAAFNNLVGIKPTKGTISTRGLVPAARSLDCISIFAHSVDDALTVARIASAYDAADSFSRQVQSSTWTERKWPARFTFGVPSASQLKFFDDMQAEGLFEEAIRKLEKMGGQCVRFDYTPFQETAELLYSGPWVAERLAAIQSFTDEHPGAIHPVVRDIILSAQDMSAADAFRGSYRLSELNRRTQALWQQIDVMLLPTAPTIYTVEDMLTDPVCLNSNLGFYTNFVNLMDLSAIAVPAGFRPDGLPFGITFIGQAFEDGTIASLGKAFMARDREESPWEALQESAIRIAVVGAHLSGQPLNHQLTGRGGTLHATTKTSAGYALYAINDSNPPKPGLLRDRNAAGYIEVEIWELSATAFGYFVAEIPPPLGIGTLTLEDGSQAKGFVCEPYAIEHATDITHYGGWRAYLADQ,seq_52f756758fd79b47,6.0,0.7781512503836436,s^(-1),wildtype,BRENDA, +fold5_WT_idx011749,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,11749,1.14.14.12,Mycobacterium tuberculosis,"3,17-dihydroxy-9,10-seconandrost-1,3,5(10)-triene-9-one",NC(CCSCC(N)C(=O)O)C(=O)O,MALPSAFLNPFVPSPVTANPRTKFARVGKGFNVSCLIKTEQTKSAVTETGVSPATKEVNEPSLSTVLVNYSADWDPYNATSTPIYQTATFKMKSATEFGEYYYSRNANPTRHTLEALLAQIDNAKFAYCFSSGMTALTSVCELVSPGDEIVTVEDIYGGSYNFINNLIGRKEGIVVKHVNTSDLDEVKRNMSNKTKLVWLESPSNPQLRVSDIRSIAKIAHAYGAILFIDNSVMSPVLSNPLDLGADIVMHSATKFIAGNSSCIGGSIATNNEELGNKIHSFQKATGCALSPKDSWICLEGIKTMALRVQEKQRNAQLIAEFLASHPKVTEISYPGLQSDPGYELHNSQSKGPGSVISFKTGSLPLSKQIVEDTKYFSMTVSFGGVGSCICLPWYTSHSSIPDSQKLKVGLTRDLVRLSVGIEDVEDLVMDLQNVLSIQPQF,seq_cc49e19cab7247df,310.0,2.4913616938342726,s^(-1),wildtype,BRENDA, +fold5_WT_idx011769,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,11769,1.14.14.16,Bos taurus,progesterone,O=C1Nc2ccccc2C1=O,MTSTTPTILPALAAGLARGNIRVVDLTQTLSPSFPTLQLPSQFGQVQPFKIERISHYDASGPAWYWNNFSCGEHTGTHFDAPAHWITGRDYPGNSVDTIAPENFVAPAVVIDASAQVRENEDWLLTVDFLQAWEQRHGRIPAGAWVLFRTDWSLRVGDAAAFLNIREDGAHTPGPTQEAVEWLIGERNVHGFGVETINTDAGQSYAWPLAYPCHTLMHGANRYGLQCLKNLDQLPPRGAFILAAPLKIEGGSGSPLRVLALVE,seq_d5609592d56b51f3,88.0,1.9444826721501687,s^(-1),wildtype,BRENDA, +fold5_WT_idx011771,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,11771,1.14.14.175,Salvia miltiorrhiza,"abieta-8,11,13-triene",O=C(O)[C@@H]1CC(O)=NC(O)=N1,MNYLFKNGRYMNEEGKIVATDLLVQDGKIAKVAENITADNAEVIDVNGKLIAPGLVDVHVHLREPGGEHKETIETGTLAAAKGGFTTICAMPNTRPVPDCREHMEDLQNRIKEKAHVNVLPYGAITVRQAGSEMTDFETLKELGAFAFTDDGVGVQDASMMLAAMKRAAKLNMAVVAHCEENTLINKGCVHEGKFSEKHGLNGIPSVCESVHIARDILLAEAADCHYHVCHVSTKGSVRVIRDAKRAGIKVTAEVTPHHLVLCEDDIPSADPNFKMNPPLRGKEDHEALIEGLLDGTIDMIATDHAPHTAEEKAQGIERAPFGITGFETAFPLLYTNLVKKGIITLEQLIQFLTEKPADTFGLEAGRLKEGRTADITIIDLEQEEEIDPTTFLSKGKNTPFAGWKCQGWPVMTIVGGKIAWQKESALV,seq_4f8e19e3036f560a,1.9,0.2787536009528289,s^(-1),wildtype,BRENDA, +fold5_WT_idx012188,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,12188,1.2.1.78,Nocardioides sp.,nad+,CCOC(=O)[C@@](N)(CCCNC(=N)N)C(=O)c1ccccc1,MAPKRVVQLSLKMPTHAVCVVGVEAHVDIHSDVPKGANSFRVSGSSGVEVFMVYNRTRVKEPIGKARWPLDTDADMVVSVGTASKELKDFKVRVSYFGEQEDQALGRSVLYLTGVDISLEVDTGRTGKVKRSQGDKKTWRWGPEGYGAILLVNCDRDNHRSAEPDLTHSWLMSLADLQDMSPMLLSCNGPDKLFDSHKLVLNVPFSDSKRVRVFCARGGNSLSDYKQVLGPQCLSYEVERQPGEQEIKFYVEGLTFPDADFLGLVSLSVSLVDPGTLPEVTLFTDTVGFRMAPWIMTPNTQPPEELYVCRVMDTHGSNEKFLEDMSYLTLKANCKLTICPQVENRNDRWIQDEMEFGYIEAPHKSFPVVFDSPRNRGLKDFPYKRILGPDFGYVTREIPLPGPSSLDSFGNLDVSPPVTVGGTEYPLGRILIGSSFPKSGGRQMARAVRNFLKAQQVQAPVELYSDWLSVGHVDEFLTFVPTSDQKGFRLLLASPSACLKLFQEKKEEGYGEAAQFDGLKHQAKRSINEMLADRHLQRDNLHAQKCIDWNRNVLKRELGLAESDIVDIPQLFFLKNFYAEAFFPDMVNMVVLGKYLGIPKPYGPIINGRCCLEEKVQSLLEPLGLHCIFIDDYLSYHELQGEIHCGTNVRRKPFPFKWWNMVP,seq_b800e9a892b13914,11.31,1.0534626049254554,s^(-1),wildtype,BRENDA, +fold5_WT_idx012207,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,12207,1.2.1.8,Staphylococcus aureus,nadp+,NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1N=CO,MRYVGRTLGIGLNNGKPFAFYLLCSRSFPNRRAVVKGNGVYILNQTETENPYVSYPVVRLMEDYAVVTNGLHTDFIAQALEWERPRKALVHVLDALDYERDDYSTPRIAGIIQHGGRRGWLGFVGRDMLWMRELELEEGKAFLTATYNMEGFESIELAFSTPEELAEKVMELPFEHKVLAIGIVENEKGWELSFTPSL,seq_b6f1c4c18e068b36,0.48,-0.31875876262441283,s^(-1),wildtype,BRENDA, +fold5_WT_idx012211,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,12211,1.2.1.87,Listeria monocytogenes,acetyl-coa,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MNAIADVQSSRDLRNLPINQVGIKDLRFPITLKTAEGTQSTVARLTMTVYLPAEQKGTHMSRFVALMEQHTEVLDFAQLHRLTAEMVALLDSRAGKISVSFPFFRKKTAPVSGIRSLLDYDVSLTGEMKDGAYGHSMKVMIPVTSLCPCSKEISQYGAHNQRSHVTVSLTSDAEVGIEEVIDYVETQASCQLYGLLKRPDEKYVTEKAYENPKFVEDMVRDVATSLIADKRIKSFVVESENFESIHNHSAYAYIAYP,seq_f4b1121c7f301d29,0.000265,-3.576754126063192,s^(-1),wildtype,BRENDA, +fold5_WT_idx012212,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,12212,1.2.1.87,Listeria monocytogenes,butanoyl-coa,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MYKYTSINKSDKIYETHNMEEKKKKGNNNNFSGLLNNEIDDNNKKEKLKNSISKMYSNHKNRENFNECEKEDLVVIDEKDNNKKKKKNMTNTFEQDNNYNMNDNKRLGSFFKINDKCESINENVNNINKQSLKDSILFDNINEKEYFNETKEENKEGNKSNDIEKINCMKVKKKTVKKNKKKINKIINNKNKISKSNDIEEQIINISKHIYKILNISKLPKCDILKRTNRRYAETFLYLTNGYNLDIEQIIKRSLYKRMYKNNSIIKVTGIHIYSLCKHHLLPFEGTCDIEYIPNKYIIGLSKFSRIVDVFSRRLQLQEDLTNDICNALKKYLKPLYIKVSIVAKHLCINMRGVKEHDAKTITYASYKAEKENPTVHSLNIDSSVENLN,seq_732b25c4ebdd5fc1,0.039,-1.408935392973501,s^(-1),wildtype,BRENDA, +fold5_WT_idx012220,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,12220,1.2.1.88,Trypanosoma cruzi,nad+,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MSTAPILYSPDGPEDLVLDPVEQAVADIAAGRPVVVVDDENRENEGDLVIAAEKATEEIVAFMMTECRGLICAPMEGEELDRLRLPQMVDDNTESMKTAFTVSVDAGAAHGVTTGISAADRATTLRLLAGGTAEPGDLVRPGHVFPLRARPGGVLVRNGHTEAAVDLARLAGLRPAGAIVEIAGEDGRMLRLPELIPFARKHGLTIISIEDLIAYRRSAEPTVRREAEVRLPTKHGEFTAYGYRSTVDGVEHIALVHGEIGDGEDVLVRVHSECLTGDVFGSQRCDCGPQLDASLDRIQAEGRGVVVYLRGHEGRGIGLMSKLRAYELQERGRDTLDANLELGLPADARDYGAGAQILADLGVRAVRLLTNNPDKSDALERHGITVTGREPMPVQAGEHNLRYLRTKRDRMGHDLPWLDTTPVSTCGNQ,seq_0cbe51f8f60d44f5,150.0,2.1760912590556813,s^(-1),wildtype,BRENDA, +fold5_WT_idx012304,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,12304,1.3.1.102,Plagiochasma appendiculatum,caffeoyl aldehyde,O=P([O-])([O-])OP(=O)([O-])[O-],MSKKIHVVGHRNPDTDSICAAIAYARLKQRLGMDHVIPYRAGKINRETEFVLNAFGVEAPELLKDLHLRVKDMLNGPIPAVKPRTSLLEAWKIMKESNQKTLPVVDHTEQMIGMITVGDLSGSYIESMADHELESLHIPVENVIRTLNGRLLVGSAEQDLKGNVYVGAMRHETLEAYVGNGNIVLMGDRQTAQESVLRQGVSALILTGGATLAPELEDLARQQNCVVISVPYDTFTAARLLPMTAPVQNAMKTEGIVAFNEDDLISEVKEKMLETRFRNYPVLDEQGKVVGLISRYHLLSLSRKQVILVDHNEFGQAVVGTDQAQILEVVDHHRVGGIQTGEPILFRNEPVGSTCTIVAKCYRDWDVVPEKAIAGIMLGAILSDTVIFKSPTCTEIDRENATYLASIAGVDPKEFGVQMFKAASNLGERQVDELIEEDLKEFTMGELRVGIGQFSVMGLEGLDQLRAELSQRLEEIRGQRAMNYLMLMVTDLLEENTELFISGAKPEEIAKAFDKPLDKESIFLPGVLSRKKQVVPPLSKYFLQ,seq_6e3039e530439db3,314.0,2.496929648073215,s^(-1),wildtype,BRENDA, +fold5_WT_idx012319,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,12319,1.3.1.13,Ignicoccus hospitalis,prephenate,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MQGRVLANNCKTMSNATERIACIDVGTNTALLLVADLDAAASNIVTVDHRQTIVRLGQNVDEYRMIHPEALDRLIACMTEYRNLCDGLGVQRILAVGTSALRDAANRDEVIAAVKGETGIEIRCISGDEEAALTFFGAVAGLPEVPEPFTVIDIGGGSTEIIMGTVEQVDSAVSINIGSVRMTERFCAAQPPSPEAFEAAKKEINRKLARSLPPFFAGRQQVFGVAGTLTTIAQVCLGDRHFDAAKVQGYRLEYDAVHELLDRLRAMKLNEIVALGIPEGRADVFTMGVLILHQFMRMLGVGSLTVSIQGLRYGVAQQELQKLLMLRNRT,seq_86afcf6c2c209638,308.0,2.4885507165004443,s^(-1),wildtype,BRENDA, +fold5_WT_idx012321,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,12321,1.3.1.20,Homo sapiens,1-acenaphthenol,O=P([O-])([O-])OP(=O)([O-])OP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+].[Na+],MTAVVNEFLKRGVRALAARQDSVLVMGNEGGDMDTVIGSIFLAMYLEKRDVFGVGSYVPVLNFEKDDLPLRQDVVKLLSRHNVSTDSIYSVKQSGNGVDFLDLHQMKLPIVLYDHNKLSPEQVYLGERIVGVVDHHEDEQLYVDQTKCLRRICKTGSACTLVAELFNEAGLEVPCPELLLAPIVVDTVNFEPSQKRVTERDILASRLLVGRDDCGDYLTGMFKELMAWKNDIHCLTVPQHLRRDYKNFEFPFISAENKILRVGISSISCRSDELLSVHGVSSVSSNCIEFIKQRSIDMLLLTFAGERTPGSYCRQLGVVAKDEGLAALQAYCKKSPSGLDFTLLEDVTVNEWAFSIYELSDPSVSRKKLVPSLTSFLSVWNNL,seq_c83a61ed2ce80a1b,8.1,0.9084850188786497,s^(-1),wildtype,BRENDA, +fold5_WT_idx012488,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,12488,1.4.1.16,Symbiobacterium thermophilum,pyruvate,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MISASRAAAARLVGAAASRGPTAARHQDSWNGLSHEAFRLVSRRDYASEAIKGAVVGIDLGTTNSCVAVMEGKQAKVLENAEGARTTPSVVAFTADGERLVGMPAKRQAVTNPNNTFYATKRLIGRRYDDPEVQKDIKNVPFKIVRASNGDAWVEAHGKLYSPSQIGAFVLMKMKETAENYLGHTAKNAVITVPAYFNDSQRQATKDAGQISGLNVLRVINEPTAAALAYGLDKSEDKVIAVYDLGGGTFDISILEIQKGVFEVKSTNGDTFLGGEDFDQALLRHIVKEFKRETGVDLTKDNMALQRVREAAEKAKCELSSSVQTDINLPYLTMDSSGPKHLNMKLTRAQFEGIVTDLIRRTIAPCQKAMQDAEVSKSDIGEVILVGGMTRMPKVQQTVQDLFGRAPSKAVNPDEAVAIGAAIQGGVLAGDVTDVLLLDVTPLSLGIETLGGVFTKLINRNTTIPTKKSQVFSTAADGQTQVEIKVCQGEREMAGDNKLLGQFTLIGIPPAPRGVPQIEVTFDIDANGIVHVSAKDKGTGREQQIVIQSSGGLSKDDIENMVKNAEKYAEEDRRKKERVEAVNMAEGIIHDTETKMEEFKDQLPADECNKLKEEISKMRELLARKDSETGENIRQAASSLQQASLKLFEMAYKKMASEREGSGSSGTGEQKEDQKEEKQ,seq_c634877932816ff9,0.0025,-2.6020599913279625,s^(-1),wildtype,BRENDA, +fold5_WT_idx012581,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,12581,1.4.3.2,Platichthys stellatus,l-lysine,O=C([O-])Cc1c[nH]c2ccccc12,MEFKKNQTPTWPPTTEEKEESGFIDREVKGQPSTERNKKIKQRYLDARLMLDPEFSILFTKKWRECDGQPVLIRHAKAYAYALENVTPSILPDELIVMQKTRYTRGAPVHLQYSQQFYPIMLSHAESLEDKKIYDIGMGGGRKHVEIKGLKQCGIYAIKDEDVQPLLDACNYWKGKCIDESAEKFINENMPDAETFNNGYKVNMWPLSVVSIMEGRWVPAYDIIVERGLEDVINECKEHIANTLPTTYDVAEKILFWRASIISCEAVINWAKNYAKKAREDADTETDITRKKELLNIAEMLEWVPAKPARNFMEALQSAWIGHIAVGQDCSVVGLSPGRWGQLLYPYYKKDLEKGKLTRAQVIEAMEQIRIKFSGNEYIAPRAWSAMASGNAYQHLVVGGVNKNGLPAENDLEFDILQAGINMQTIQPTLGVQVSSKTSNKLMMKAAECCKSGGGYPAFFNNDVSIQHLLIDESEEDITLEDARDVAIAGCVEIGTQGTSHGITHPAFFNEPKILEIVLNDGVDPRTNVRCYDPLGEIDSYEKLWDAWCKVESKYLKFYMDSWNYTVQMRREINPLVFSSVLMKDCIKTGRPMDENGCRYNKSVTLLNSGMVNVANSFAAIKKCVFEENLFTMDELKQSLKENFGYEKSDNRTSMLEQKRIDMKWAKIHKLCLDAPKFGNDDDYVDSIFVDLWQHYKDVVSKQTTYLGYHWVPAALSISSHGPFGRVCGATPDGRLAGVTLTDGILSATPGTDVNGPIALLNSGIKLDCTDMRSVQLNMKFHPNAVKGTEGSHHLVDLIRGYFSKGGYHIQFNIVDSKMLRDAQAHPENYRDLIVRVAGFSAYWVELGKPIQDEIIARTEYGTSV,seq_41fba5b6e78a9a04,130.0,2.113943352306837,s^(-1),wildtype,BRENDA, +fold5_WT_idx012620,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,12620,1.4.3.22,Aspergillus niger,2-phenylethylamine,N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O,MTPEQFRQYGHQLIDLIADYRQTVGERPVMAQVEPGYLKAALPATAPQQGEPFAAILDDVNNLVMPGLSHWQHPDFYGYFPSNGTLSSVLGDFLSTGLGVLGLSWQSSPALSELEETTLDWLRQLLGLSGQWSGVIQDTASTSTLVALISARERATDYALVRGGLQAEPKPLIVYVSAHAHSSVDKAALLAGFGRDNIRLIPTDERYALRPEALQAAIEQDLAAGNQPCAVVATTGTTTTTALDPLRPVGEIAQANGLWLHVDSAMAGSAMILPECRWMWDGIELADSVVVNAHKWLGVAFDCSIYYVRDPQHLIRVMSTNPSYLQSAVDGEVKNLRDWGIPLGRRFRALKLWFMLRSEGVDALQARLRRDLDNAQWLAGQVEAAAEWEVLAPVQLQTLCIRHRPAGLEGEALDAHTKGWAERLNASGAAYVTPATLDGRWMVRVSIGALPTERGDVQRLWARLQDVIKG,seq_71466a05bbd0eadd,1.8,0.25527250510330607,s^(-1),wildtype,BRENDA, +fold5_WT_idx012628,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,12628,1.4.3.22,Aspergillus niger,norepinephrine,C[C@@](O)(CCOP(=O)(O)OP(=O)(O)O)CC(=O)O,MAAGKNWVLTVTAQTPTNIAVIKYWGKRDEDLILPINDSISVTLDPDHLCTTTSVAVSPAFTHDRMWLNGKEVPLSGVRYQNCLKELRSLANDVEEEEKGIKISKKDWEKLHVHIVSYNNFPTAAGLASSAAGLACLVFSLAKLMNVKEDNSRLSAIARQGSGSACRSLYGGFVKWIMGKEENGSDSIAVQLADEKHWDDLVIIIVVVSSRQKETSSTSGMRETVETSALIQHRAKEVVPKRIIQMEEATKNRDFPAFSRLACADSNQFHAVCLDTLPPIFYMKDTSHRIISCVEKWNRFEGTPQVAYTFDAGPNAVLISHNRKTAAQLLQRLLFYFPPQSEADLNSYVIGDKSILQDAGIQDLKDIEALSPPPEIEDNIPSQKYRGDVSYFICTRPGRGPVVLSDESRSLINPETGLPK,seq_4c65c1512e6991b2,40.0,1.6020599913279625,s^(-1),wildtype,BRENDA, +fold5_WT_idx012729,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,12729,1.5.1.2,Arabidopsis thaliana,nadph,C=C(OP(=O)(O)O)C(=O)O,MSLSESLAKYGITGATNIVHNPSHEELFAAETQASLEGFEKGTVTEMGAVNVMTGVYTGRSPKDKFIVKNEASKEIWWTSDEFKNDNKPVTEEAWAQLKALAGKELSNKPLYVVDLFCGANENTRLKIRFVMEVAWQAHFVTNMFIRPTEEELKGFEPDFVVLNASKAKVENFKELGLNSETAVVFNLAEKMQIILNTWYGGEMKKGMFSMMNFYLPLQGIAAMHCSANTDLEGKNTAIFFGLSGTGKTTLSTDPKRLLIGDDEHGWDDDGVFNFEGGCYAKVINLSKENEPDIWGAIKRNALLENVTVDANGKVDFADKSVTENTRVSYPIFHIKNIVKPVSKAPAAKRVIFLSADAFGVLPPVSILSKEQTKYYFLSGFTAKLAGTERGITEPTPTFSSCFGAAFLTLPPTKYAEVLVKRMEASGAKAYLVNTGWNGTGKRISIKDTRGIIDAILDGSIDTANTATIPYFNFTVPTELKGVDTKILDPRNTYADASEWEVKAKDLAERFQKNFKKFESLGGDLVKAGPQL,seq_79f9051b3d9a1945,22.0,1.3424226808222062,s^(-1),wildtype,BRENDA, +fold5_WT_idx012783,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,12783,1.5.1.5,Escherichia coli,"5,10-methenyltetrahydrofolate",O=Cc1ccccc1,MRNPGASFLIKHFLVLSLFLCAGTAHNPPEIVRHIVFNRYKSQLSQKQIDQIIADYGNLQNIAPEMKEWKWGTDLGPAVEDRADGFTHAYESTFHSVADFLNFFYSPPALEFAKEFFPACEKIVVLNYIINETFPYTWALPNKYVVT,seq_37de9143346ab4e4,52.1,1.7168377232995244,s^(-1),wildtype,BRENDA, +fold5_WT_idx012840,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,12840,1.5.99.12,Zea mays,n6-(2-isopentenyl)adenine,O=P(O)(O)OC[C@@H](O)[C@@H](O)c1c[nH]c2ccccc12,MAFALKAAAAGSASFSAAGPRRRAAATGRVSFRSAAPVVAVRAAAAAAAAVAEDKRSISGTFAELRQQGKTALIPFITAGDPDLATTAKALRILDACGSDVIELGVPYSDPLADGPVIQASATRALAKGTTFEDVISMVKGVIPDLSCPVALFTYYNPILKRGVPNFMSIVKEAGVHGLVVPDVPLEETDVLRSEAAKNNLELVLLTTPTTPNERMEKIAQASEGFIYLVSTVGVTGTRANVSGKVQSLLQDIKKVTEKPVAVGFGVSTPEHVRQIAGWGADGVIIGSAVMKTLEEAASPEEGLKKLEQFAKNLKAALP,seq_fbf2f8e8debc7f48,0.006,-2.2218487496163566,s^(-1),wildtype,BRENDA, +fold5_WT_idx012850,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,12850,1.6.2.4,Gossypium hirsutum,nadph,C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O,MHADLAATTSREDFRLLAAEHRVVPVTRKVLADSETPLSAYRKLAANRPGTFLLESAENGRSWSRWSFIGAGAPTALTVREGQAVWLGAVPKDAPTGGDPLRALQVTLELLATADRQSEPGLPPLSGGMVGFFAYDMVRRLERLPERAVDDLCLPDMLLLLATDVAAVDHHEGTITLIANAVNWNGTDERVDWAYDDAVARLDVMTAALGQPLPSTVATFSRPEPRHRAQRTVEEYGAIVEYLVDQIAAGEAFQVVPSQRFEMDTDVDPIDVYRILRVTNPSPYMYLLQVPNSDGAVDFSIVGSSPEALVTVHEGWATTHPIAGTRWRGRTDDEDVLLEKELLADDKERAEHLMLVDLGRNDLGRVCTPGTVRVEDYSHIERYSHVMHLVSTVTGKLGEGRTALDAVTACFPAGTLSGAPKVRAMELIEEVEKTRRGLYGGVVGYLDFAGNADFAIAIRTALMRNGTAYVQAGGGVVADSNGSYEYNEARNKARAVLNAIAAAETLAAPGANRSGC,seq_65470bb3fe1c4c40,0.26,-0.585026652029182,s^(-1),wildtype,BRENDA, +fold5_WT_idx012897,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,12897,1.7.1.16,Gluconobacter oxydans,4-nitrotoluene,O=C=O,MAPLCPSPWLPLLIPAPAPGLTVQLLLSLLLLVPVHPQRLPRMQEDSPLGGGSSGEDDPLGEEDLPSEEDSPREEDPPGEEDLPGEEDLPGEEDLPEVKPKSEEEGSLKLEDLPTVEAPGDPQEPQNNAHRDKEGDDQSHWRYGGDPPWPRVSPACAGRFQSPVDIRPQLAAFCPALRPLELLGFQLPPLPELRLRNNGHSVQLTLPPGLEMALGPGREYRALQLHLHWGAAGRPGSEHTVEGHRFPAEIHVVHLSTAFARVDEALGRPGGLAVLAAFLEEGPEENSAYEQLLSRLEEIAEEGSETQVPGLDISALLPSDFSRYFQYEGSLTTPPCAQGVIWTVFNQTVMLSAKQLHTLSDTLWGPGDSRLQLNFRATQPLNGRVIEASFPAGVDSSPRAAEPVQLNSCLAAGDILALVFGLLFAVTSVAFLVQMRRQHRRGTKGGVSYRPAEVAETGA,seq_9615a726f6c2d0b6,25000000.0,7.3979400086720375,s^(-1),wildtype,BRENDA, +fold5_WT_idx012907,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,12907,1.7.1.6,Enterococcus faecalis,methyl red,O=C1C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]1O,MKKILIINGPNLNLLGTREKEVYGTETLDDIAKKVAEEAAKLNVNIEFFQSNHEGDIIDKIHAARGNTDAIIINPGAYTHYSIAIRDAIKAVEIPTIEIHLSNIHAREEFRSHSVIAPVCVGQICGFGSNSYILGLNAAALL,seq_9a4ba9ec8e0d4ff7,59.61,1.7753191218294777,s^(-1),wildtype,BRENDA, +fold5_WT_idx012914,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,12914,1.7.1.6,Pseudomonas aeruginosa,nadph,O=C1C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]1O,MKPVIVKNVRIGEGNPKIVVPIVAPTAEDILAEATASQTLDCDLVEWRLDYYENVADFSDVCNLSQQVMERLGQKPLLLTFRTQKEGGEMAFSEENYFALYHELVKKGALDLLDIELFANPLAADTLIHEAKKAGIKIVLCNHDFQKTPSQEEIVARLRQMQMRQADICKIAVMPQDATDVLTLLSATNEMYTHYASVPIVTMSMGQLGMISRVTGQLFGSALTFGSAQQASAPGQLSVQVLRNYLKTFEQNK,seq_fdf21fc17d26f73d,110.0,2.041392685158225,s^(-1),wildtype,BRENDA, +fold5_WT_idx012921,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,12921,1.7.2.1,Homo sapiens,nitrite,O=C1C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]1O,MSELIVNVINGPNLGRLGRREPAVYGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEHVGT,seq_c720a6f6ffcfd1a1,5.2,0.7160033436347992,s^(-1),wildtype,BRENDA, +fold5_WT_idx012933,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,12933,1.7.2.9,Candidatus Kuenenia,hydroxylamine,O=C1C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]1O,MAHLLLLHGPNLNLLGTREPEIYGRITLPQIDAALAERATAAGHGLSSLQSNAEHVLIERIHATPEDGTAFILINPGAFTHTSVALRDALLAVALPFVEIHLSNPYTREPFRHHSYLADKALGVVCGFGVDSYRIALEGVIARLGSDV,seq_3e286fbbe2ad389e,7.15,0.8543060418010806,s^(-1),wildtype,BRENDA, +fold5_WT_idx012957,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,12957,1.8.1.9,Euglena gracilis,"5,5'-dithio-bis(2-nitrobenzoic acid)",CC(=O)C=O,MTVQTSKNPQVDIAEDNAFFPSEYSLSQYTSPVSDLDGVDYPKPYRGKHKILVIAADERYLPTDNGKLFSTGNHPIETLLPLYHLHAAGFEFEVATISGLMTKFEYWAMPHKDEKVMPFFEQHKSLFRNPKKLADVVASLNADSEYAAIFVPGGHGALIGLPESQDVAAALQWAIKNDRFVISLCHGPAAFLALRHGDNPLNGYSICAFPDAADKQTPEIGYMPGHLTWYFGEELKKMGMNIINDDITGRVHKDRKLLTGDSPFAANALGKLAAQEMLAAYAG,seq_ae049fded6505986,1.43,0.15533603746506178,s^(-1),wildtype,BRENDA, +fold5_WT_idx012968,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,12968,1.8.1.9,Mus musculus,hydrogen peroxide,CC=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MAQTFELELPEFEYLTYRVEDGMGIVTISRPQALNALNQDLLIELASVTEVITQDPEVKVAIFTGEGKAFVAGADIAQIASLQDVFAAREFAIMGQSVFNEIAALPVPSIAAINGYALGGGLELALACDLRVASRNAKLGLPEVGLGIIPGFGGTQRLPRLVGRGRALDLIFTGRHVPAEEALGLGLVNRVGEDALQTAKELAAAILKNGPVALALAKEAVGRGENLDLQEALEVEADLFGLACATQDMREGTRAFLEKRPAQFKGE,seq_08b5fa5ac2f566d2,14.9,1.173186268412274,s^(-1),wildtype,BRENDA, +fold5_WT_idx012997,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,12997,1.8.5.1,Chlamydomonas reinhardtii,glutathione,c1ccc2[nH]ccc2c1,MFEKGSLIPYLTAGDPSVEKTLEFLLAVEEFAGLIELGIPFSDPMADGKTIQESHYRALRNGFKLDDTFRILREFRRHSSTPVILMTYYNPVFRTGVKKFLGEAKASGADGILVVDLPVSHAGEFLDAAKEEGLKTVFLAAPNTPDERLREIDKASTGFVYLISLYGTTGARDRLPETAFEFVRRARKICNNKLAVGFGVSRREQVEELLKAGADGVVVGSALIELISRSENPVEELRRKVAELSGYSRAL,seq_af89604217b3a083,3.46,0.5390760987927766,s^(-1),wildtype,BRENDA, +fold5_WT_idx013013,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,13013,1.8.5.8,Homo sapiens,sulfite,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2[nH]1,MSQTRKKAIITGISGQDGAYLTKLLLDKGYEVTGTYRRTSSVNFWRIAELGVDTHPNLTLVEHDLTDAGSSLRLLERTQPDELYNLAAQSFVGVSFDQPATTAEVTGIGPLNLLEAIRVVSPKTRFYQASTSEMFGKVQAIPQTETTAFYPRSPYGVAKLYAHWMTVNYRESYGLFGSSGILFNHESPLRGREFVTRKITDTVAKIRLGKATKLELGNLDAKRDWGFALEYVEGMWRMLQADEPDTYVLATNRTETVRDFVRMAFAAAGYQIEWTGKGEQERGLDASTGNVLVEVNPKFYRPAEVDLLIGCADKAKSKLGWAPKTTLEQLCQMMVEADLTRNQHHDTF,seq_74387ebd7a5c26d2,1.0,0.0,s^(-1),wildtype,BRENDA, +fold5_WT_idx013015,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,13015,1.8.7.1,Cyanidioschyzon merolae,sulfite,N[C@H](CCC(=O)O)C(=O)O,MTISFLLRSCLRSAVRSLPKAALIRNTSSMTEGLQPASVVVLPRSLAPAFESFCQGNRGPLPLLGQSEAVKTLPQLSAVSDIRTICPQLQKYKFGTCTGILTSLEEHSEQLKEMVTFIIDCSFSIEEALEQAGIPRRDLTGPSHAGAYKTTVPCATIAGFCCPLVVTMRPIPKDKLERLLQATHAIRGQQGQPIHIGDPGLLGIEALSKPDYGSYVECRPEDVPVFWPSPLTSLEAVISCKAPLAFASPPGCMVMVPKDTASSASCLTPEMVPEVHAISKDPLHYSIVSAPAAQKVRELESTIAVDPGNRGIGHLLLKDELLQAALSLSHARSVLVTTGFPTHFNHEPPEETDGPPGAIALAAFLQALGKETAMVVDQRALNLHMRIVEDAIRQGVLKTPIPILTYQGRSMEDARAFLCKDGDPKSPRFDHLVAIERAGRAADGNYYNARKMNIKHLVDPIDDIFLAAQKIPGISSTGVGDGGNELGMGKVKAAVKKHIRNGDVIACDVEADFAVIAGVSNWGGYALACALYILNSCQVHERYLRRATGPSRRAGEQSWIQALPSVAKEEKMLGILVENQVRSGVSGIVGMEVDGLPFHDVHAEMIRKLVGATTVHM,seq_7355da40c0d5607a,35.6,1.5514499979728753,s^(-1),wildtype,BRENDA, +fold5_WT_idx013016,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,13016,1.97.1.1,Haloferax mediterranei,chlorate,O=C(O)C(=O)CC1(C(=O)O)C=CC(O)C=C1,MGNKKLMKMATRSSMSLPMCKSNLNTNFAIFNSDVTGYRRTFDSGRRCPQLHKFFTINCKLKHRHARGALGSGDHNTQNYNAQAFGLQRISQNENGDLEFTVRDSNTLPKPLSLSDQSLPVSQGSQLRVAYQGVPGAYSEAAAAKAYPNCEAVPCEQFETAFEAVELWLVDRAVLPIENSLGGSIHRNYDLLLRHRLHIVGEVQFAVHHCLLGVRGVKREELHRVLSHPQALAQCEHTLSKLGVIREAVDDTAGAAQFVALNKLRDTGAVASARAAEIYDLDILAKDIQDDCDNVTRFLMLAREPIIPRVDRPFKTSIVFTLEEGPGVLFKALAVFAMRDINLTKIESRPQRKRPLRVTDDSSNGSAKYFDYLFYVDFEASMADAQAQNALGHLQEFATFIRVLGSYPMDVSPSD,seq_6b5411e27a28424e,0.3539,-0.45111943736248517,s^(-1),wildtype,BRENDA, +fold5_WT_idx013090,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,13090,2.1.1.234,Streptomyces venezuelae,"dtdp-3-amino-3,4,6-trideoxy-alpha-d-glucose",N[C@@H](CCOP(=O)(O)O)C(=O)O,MTVPPTATHQPWPGVIAAYRDRLPVGDDWTPVTLLEGGTPLIAATNLSKQTGCTIHLKVEGLNPTGSFKDRGMTMAVTDALAHGQRAVLCASTGNTSASAAAYAARAGITCAVLIPQGKIAMGKLAQAVMHGAKIIQIDGNFDDCLELARKMAADFPTISLVNSVNPVRIEGQKTAAFEIVDVLGTAPDVHALPVGNAGNITAYWKGYTEYHQLGLIDKLPRMLGTQAAGAAPLVLGEPVSHPETIATAIRIGSPASWTSAVEAQQQSKGRFLAASDEEILAAYHLVARVEGVFVEPASAASIAGLLKAIDDGWVARGSTVVCTVTGNGLKDPDTALKDMPSVSPVPVDPVAVVEKLGLA,seq_feb1101881f3ebd2,7.3,0.8633228601204559,s^(-1),wildtype,BRENDA, +fold5_WT_idx013120,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,13120,2.1.1.291,Papaver somniferum,(r)-reticuline,CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O,MTDPAVTPLAFSIPQLYCPFPTAIHPEVDTLTRAGMDFMTHHGFCNTEADRLVVANIDAGAIVARWYPNPDFPVDRLQMVTDFLYLYFLIDDLRFEVINSDTGLAGPIALFAQHLDLWEYPQAHRREELDLFHQAIHDLASRMAELTTPTKAARMRRSINGWFLALLREIALFNDDHAVMAEEYLPIRVVTVASRLMIDVNGFICPAEVPGDEWYSLKVQAAAEAAMSVCLYDNELYSAGKEQWLKSRATAHDRRPRNLVALIQAQTGGSTEHALQEVAEYRNRTVCLYLNLRSQLEKTASPALLAYLSVLDGVISGNLDAHATSSRYHNPDGHHPHAIAFTPLRTTDECSARAHTPIAPPIAWWWEQLDQ,seq_62db1e23f4a61396,0.047,-1.3279021420642825,s^(-1),wildtype,BRENDA, +fold5_WT_idx013125,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,13125,2.1.1.292,Streptomyces peucetius,s-adenosyl-l-methionine,O=C(CO)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MPSTGSTPILAHDVKSPHRGSLALDGGKTGYRVTVHREDRYEIIIGRGTLARLGELLRPVMAANEADSAVIITDNHVGPLYAELVTKRISATGAPVQCIVIPAGEPSKSIAQAHRLWDELRSRSVRRRTFLVALGGGVLCDLVGFVATTYLRGIPYVNVATSLMGQVDGAIGGKVGVDHSTGKNLIGGFYHPDLVVIDPSCLATLPLAEVINGLAEAVKVALIGTPGLFEQLERLPMSTAWPLDQAAPERLIEGLGPIIPAAIGKKLELLAPDPFEQDLRRLLNLGHSVGHGLEAATHFVRYRHGEAVAIGTATVTAISTGLGLTSVDTLRRILRLLQKLRLPVTVPDDLREVVWQHLETARLVRNGRLLLVMPTAIDHSVIIDDITRGQYDAACQLVAQEAPACG,seq_21201eb71a9bb466,0.062,-1.207608310501746,s^(-1),wildtype,BRENDA, +fold5_WT_idx013291,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,13291,2.3.1.177,Pyrus communis,salicoyl-coa,N[C@@H](CCSC[C@H](N)C(=O)O)C(=O)O,MPIKRLDTVVVNTGSQNDQHSASVPPVYLSTTFKVDLNNEDAQNYDYSRSGNPTRSVLQHQIGKLYRVPQENVLAVSSGMTTLDVILRGLVLLNGTDNHTPTIIAGDDLYGGTQRLLNFFKQQSHAVSVHVDTSDFEKFKTVFQSLDKVDCVLLESPTNPLCKVVDIPRILRFVKCISPDTTVVVDNTMMSGLNCNPLQLNPGCDVVYESATKYLNGHHDLMGGVIISKTPEIASKLYFVINSTGAGLSPMDSWLLVRGLKTLGVRLYQQQRNAMILAHWLENSCGFKPTRTNKATKTRFVGLRSNPDFKLHKSFNNGPGAVLSFETGSFEHSKRLVSSKKLSIWAVTVSFGCVNSLLSMPCKMSHASIDPELRKERDFPEDLVRLCCGIENIVDLKKDLLAAMVDADIIEVRENGKYLFNKLNKNLAVNTTIDDLHKPLSIYEEFYNQDLIRKDSELNIKSSKL,seq_2d656cc06092eaaa,0.91,-0.040958607678906384,s^(-1),wildtype,BRENDA, +fold5_WT_idx013322,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,13322,2.3.1.196,Clarkia breweri,cinnamyl alcohol,C[N+](C)(C)[C@@H](Cc1cnc(S(=O)C[C@H](N)C(=O)O)[nH]1)C(=O)O,MMLAQQWRDARPKVAGLHLDSGACSRQSFAVIDATTAHARHEAEVGGYVAAEAATPALDAGRAAVASLIGFAASDVVYTSGSNHAIDLLLSSWPGKRTLACLPGEYGPNLSAMAANGFQVRALPVDDDGRVLVDEASHELSAHPVALVHLTALASHRGIAQPAAELVEACHNAGIPVVIDAAQALGHLDCNVGADAVYSSSRKWLAGPRGVGVLAVRPELAERLQPRIPPSDWPIPMSVLEKLELGEHNAAARVGFSVAVGEHLAAGPTAVRERLAEVGRLSRQVLAEVDGWRVVEPVDQPTAITTLESTDGADPASVRSWLIAERGIVTTACELARAPFEMRTPVLRISPHVDVTVDELEQFAAALREAP,seq_310012b2d8d7142b,25.3,1.403120521175818,s^(-1),wildtype,BRENDA, +fold5_WT_idx013336,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,13336,2.3.1.215,Vitis vinifera,coumaroyl-coa,N[C@@H](CS)C(=O)O,MGQACEKQTDVRASALELIGNTPLVALDRLYTGPGRLLAKCEFMNPGGSIKDRASYHMIQKARLRGELKPGDLVIEATSGNQGCGLAVACSVLGHPLTLTMSKGNTVQRAIHMEALGAKCIRVPQVEGTYGNVTNADLMAAKDKAISMQKETGAFFVKQFLNEDNIEAHYTSTGPEIWHQTAGRVNAFVTAVGTSGTFMGVSKFLKKQNPKIQCYVVEPDGCEPIKGKPITKASNTLQGSSYGVVPDLFKYDVMNDTITVTDEEAEEYMHLIGKKEGLYVGYTSGANVCAAVKLLKSGKLPKNAWVVTILFDTGLKYTPVPESLM,seq_1253842f5afc87d8,7.49,0.8744818176994665,s^(-1),wildtype,BRENDA, +fold5_WT_idx013341,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,13341,2.3.1.215,Vitis vinifera,peonidin 3-o-beta-d-glucoside,S,MGQACEKQTDVRASALELIGNTPLVALDRLYTGPGRLLAKCEFMNPGGSIKDRASYHMIQKARLRGELKPGDLVIEATSGNQGCGLAVACSVLGHPLTLTMSKGNTVQRAIHMEALGAKCIRVPQVEGTYGNVTNADLMAAKDKAISMQKETGAFFVKQFLNEDNIEAHYTSTGPEIWHQTAGRVNAFVTAVGTSGTFMGVSKFLKKQNPKIQCYVVEPDGCEPIKGKPITKASNTLQGSSYGVVPDLFKYDVMNDTITVTDEEAEEYMHLIGKKEGLYVGYTSGANVCAAVKLLKSGKLPKNAWVVTILFDTGLKYTPVPESLM,seq_1253842f5afc87d8,10.25,1.0107238653917732,s^(-1),wildtype,BRENDA, +fold5_WT_idx013453,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,13453,2.3.1.5,Bacillus anthracis,isoniazid,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,MGVPLKKNKLNYSDLNNAFESELHAIADWWVDNTVDEIHGGFVGEMSVDNKVNATADKGIILNTRILWFFSEAALFTGNKRYAQMAERAYYYIVDHFLDTEHGGVFWALDYRGNVVNNRKQVYAQAFAIYGLSAYYRLTKQADVLAQAHAIFELTEANAQDENHQGYLEAFSNTWGRLDDMRLSEKDLNSPKSMNTHLHILEAYTALHIAAPSPKVSAAIKHCLELFDRYIINKANWHLRMFQDMDWEDVSASYSYGHDIECSWLMWEAVESLESEELHAHYKPAVIALAETCLEQGIGRYNEVLDAYNFETQTLVDERVWWVQAEALVGFLNAYHLAGEQRYLDAALNVWEFINSYQKDSVGGEWHWLSRLDLPHTGDCKMGPWKAPYHNGRAMMESIKLVQRIFGNNE,seq_8a0c6214ed554854,26.1,1.416640507338281,s^(-1),wildtype,BRENDA, +fold5_WT_idx013475,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,13475,2.3.1.75,Thraustochytrium roseum,lauroyl-coa,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O,MGVPLKKNKLNYSDLNNAFESELHAIADWWVDNTVDEIHGGFVGEMSVDNKVNATADKGIILNTRILWFFSEAALFTGNKRYAQMAERAYYYIVDHFLDTEHGGVFWALDYRGNVVNNRKQVYAQAFAIYGLSAYYRLTKQADVLAQAHAIFELTEANAQDENHQGYLEAFSNTWGRLDDMRLSEKDLNSPKSMNTHLHILEAYTALHIAAPSPKVSAAIKHCLELFDRYIINKANWHLRMFQDMDWEDVSASYSYGHDIECSWLMWEAVESLESEELHAHYKPAVIALAETCLEQGIGRYNEVLDAYNFETQTLVDERVWWVQAEALVGFLNAYHLAGEQRYLDAALNVWEFINSYQKDSVGGEWHWLSRLDLPHTGDCKMGPWKAPYHNGRAMMESIKLVQRIFGNNE,seq_8a0c6214ed554854,7.82,0.893206753059848,s^(-1),wildtype,BRENDA, +fold5_WT_idx013536,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,13536,2.3.1.82,Acinetobacter haemolyticus,ribostamycin,O=C(O)[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,MPSIEDELFPSTPGKFKIDRSNRQLHRCFASTSTMFLWALFLIALTASYLSFQSFVDSGSRYLTASWGGIQWEKQVRTSAQIHRSGGISVLVTGATGFVGSHVSLALRKRGDGVVGLDNFNNYYDPSLKRARRSLLSSRGIFVVEGDLNDAKLLAKLFDVVAFTHVMHLAAQAGVRYALENPQSYVHSNIAGLVNLLEICKAANPQPAIVWASSSSVYGLNEKVPFSESDRTDQPASLYAATKKAGEEITHTYNHIYGLAITGLRFFTVYGPWGRPDMAYFSFTRNILQGKPITIYRGKNRVDLARDFTYIDDIVKGCLGSLDSSGKSTGSGGKKRGAAPYRIFNLGNTSPVTVPILVDILEKHLKVKAKRNFVEMPGNGDVPFTHANISSARNEFGYKPTTDLETGLKKFVRWYLSYYGYNTKAKLVH,seq_47463a208dc05f69,10.0,1.0,s^(-1),wildtype,BRENDA, +fold5_WT_idx013538,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,13538,2.3.1.82,Acinetobacter baumannii,sisomicin,O=C(O)[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,MRVLEEDLFPSTPGKVKIERAGAMNRQLHRCFASTSTMFLWALFLVAMTASYLSFQSFVDTSSKYFAASWGGLHWERQIRASAVPRRPPGSAAGAGMSVLVTGAAGFVGTHCSLALRRRGDGVVGVDNFNAYYDPSLKKARRALLASHGVFVVEGDINDGRLLAKLFDVVPFTHVLHLAAQAGVRYAMENPASYVHSNVAGLVTLLEACKDADPQPAIVWASSSSVYGLNDKVPFSERDRTDQPASLYAATKKAGEEITHTYNHIYGLSITGLRFFTVYGPWGRPDMAYFSFTRNILQGKPITVYRGKDHVDLARDFTYIDDIVKGCLASLETAGKSTGTGGKKRGPAPYRIFNLGNTSPVTVPNLVSILEKHLRVKAKKNVVEMPGNGDVPFTHANISLAREQLGYKPTTNLDVGLKKFVKWYLSYYGYTRGGSKNSRQ,seq_115f115d5e62e872,10.1,1.0043213737826426,s^(-1),wildtype,BRENDA, +fold5_WT_idx013620,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,13620,2.3.2.5,Mus musculus,l-gln-l-glu,OC1OC[C@H](O)[C@H](O)[C@H]1O,MTKLSFIEQGLRVLDIERQALFDIKQYVDDNFHQACQLMYDCSGRIIIIGMGKSGHIGHKIAATLASTGSPAFFVHPGEASHGDLGMITKNDVVMLISNSGETSEVLNIIPVLKRLGAKIISMTGNTQSTMATLANVHVCIKVEKEACSLGLAPTASTTATLAMGDAMAVALLEARGFTADDFALSHPGGSLGKRLLLTLKDVMHSGVNTPIITTSQTIKDALIEMTAKGLGMTAIVDDNQQLAGLFTDGDLRRILEQRVDIHTTSIDAVMTKSCTTATQDMLAAQALNIMEHKRINGLIIINEHNQPIGALNMQDLLKAGVL,seq_c37133e5f08d79e1,12.9,1.110589710299249,s^(-1),wildtype,BRENDA, +fold5_WT_idx013662,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,13662,2.3.3.16,Synechocystis sp.,oxaloacetate,O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,MSYQVKEVPTKPFDGQKPGTSGLRKRVKVFQQEHYTENFIQAIFDSIEPSGKTIVIGGDGRYFSPETVQTILKIGSANGVAKFIIGQDAILSTPAASNIIRKYKADGGILLTASHNPGGPNADFGIKYNMSNGGPAPEGVTNTIYEKTKTISTYRVIELAPIDLSKKGFFTYGPTNVEIIDSVSDYVQLLQSIFDFPLIKNFLQSHANDFKVLFDGMHGVTGPYGRAILVDALGLPASSVQNAVPLPDFGGGHPDPNLTYAHDLVARVEKENIQFGAASDGDGDRNMIYGKGAFVTPSDSVAIIADWAAEAIPYFKKGGVKGLARSMPTSAQIDYVAKKKGLECHVVPTGWKFFGNLMDAGRLSICGEESFGTGSDHIREKDGVWAVVAWLNILAYANQQTPNELVGIKELLSKHYAVYGRSFFSRYDYEEVSSEGAQKLVDALNQHIAAGSLAKTTHKSKSTGQEFSISGVSNFDYTDPIDHSVSKNQGQIISFADGSRVVFRLSGTGSQGATVRLYVERYVSADKGAAELNKDTQEGLKGLIEVALEISRLREFLDREKPTVIT,seq_f9e5cf0de3568843,0.15,-0.8239087409443188,s^(-1),wildtype,BRENDA, +fold5_WT_idx013674,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,13674,2.3.3.9,Mycobacterium tuberculosis,glyoxylate,O=P(O)(O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H]1O,MRVVLIVLDSVGIGEMPDAHLYGDEGSNTIVNTAKAVSGLHLPNMAKLGLGNLDDIPGVEPVKPAEGIYGKMMEKSPGKDTTTGHWEIAGVILKKPFDLFPEGFPKELIEEFERRTGRKVIGNKPASGTEIIKELGPIHEKTGALIVYTSADSVFQIAAKKEIVPLEELYRYCEIARELLNEMGYKVARVIARPFTGEWPNYVRTPERKDFSLEPEGKTLLDVLTENGIPVYGVGKIADIFAGRGVTENYKTKDNNDGIDKTISLMKEKNHDCLIFTNLVDFDTKYGHRNDPVSYAKALEEFDARLPEIMHNLNEDDVLFITADHGCDPTTPSTDHSREMVPLLGYGGRLKKDVYVGIRETFADLGQTIADIFGVPPLENGTSFKNLIWE,seq_57b7ba3f78976aef,185.0,2.2671717284030137,s^(-1),wildtype,BRENDA, +fold5_WT_idx013707,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,13707,2.4.1.133,Homo sapiens,udp-glucuronic acid,OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,MGVDPLWYKDAVIYQLHVRSFYDANDDGYGDFEGLRQKLPYLEALGVNTLWLMPFFQSPLRDDGYDISDYYQILPVHGSLEDFKRFLDEAHEMGLRVIVELVLNHTSIDHPWFQEARKPGSPMRDWYVWSDTPEKYKGVRVIFQDFETSNWTFDPVAGAYYWHRFYHHQPDLNWDNPEVEKAMQEVMFFWADLGVDGFRLDAIPYLYEREGTSCENLPETIAAVKRLRAALEKRYGPGKILLAEANMWPEETLPYFGEGDGVHMAYNFPLMPRIFMALRREDRRPIEAMLQETEGIPESAQWALFLRNHDELTLEKVTEEEREFLWEIYAPDPRFRINLGIRRRLMPLLGGDRRRYELLQALLLTLKGSPILYYGDEIGMGDNPFLGDRNGVRTPMQWYADRNAGFSRAPYHRLFLPPVSEGPYSYHFVNVEAQQDNPHSLLNFNRRLLALRKRYAQVFGQGTLTLLPVENRRILAYLRTYGEERLLVVANLSRYTQAFHLPLEAFQGLVPIELFSQNPFPPVTQPLYPMTLGPHGFTLFALALPETIRVSAPDWAEEVTPEMLPQVPMEEGLESLFVETMADERARAAFLKALVQWLGERSWLALKPQRGELYDALRFQKTSPLYLTLLQLEHHGRTLVFLPLAWDAEERESSGAFARTRPREGYLYELSQDAGFYALLLRRLKEGFQGRSLKAYYRGEHRGPVPEELTLLRPGLAAGDGVWLQLGLVQDGGLNRTLETLPRLDLPWILPPEGQLVWERGRERRVLALTGPLPEGKPQEAFALVQTLAAEGLARLRGQRLEEGGAGLLVEALRELESLARLLGVRLALLHQRLKQVEGEGEGVPLLGRGLGAFLEVSGELYLLALGPRGWGSPLEDLARMAYDLERAVELAWESLGEEEEGMSQAVGAFVVEALLGAYQDTVPEPLDLEAWPGVMASWAEVQLQREERSIRLRILRRWKERAR,seq_e0e3b03a7fe9651c,110.0,2.041392685158225,s^(-1),wildtype,BRENDA, +fold5_WT_idx013709,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,13709,2.4.1.136,Eucalyptus camaldulensis,gallate,OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,MGVDPLWYKDAVIYQLHVRSFYDANDDGYGDFEGLRQKLPYLEALGVNTLWLMPFFQSPLRDDGYDISDYYQILPVHGSLEDFKRFLDEAHEMGLRVIVELVLNHTSIDHPWFQEARKPGSPMRDWYVWSDTPEKYKGVRVIFQDFETSNWTFDPVAGAYYWHRFYHHQPDLNWDNPEVEKAMQEVMFFWADLGVDGFRLDAIPYLYEREGTSCENLPETIAAVKRLRAALEKRYGPGKILLAEANMWPEETLPYFGEGDGVHMAYNFPLMPRIFMALRREDRRPIEAMLQETEGIPESAQWALFLRNHDELTLEKVTEEEREFLWEIYAPDPRFRINLGIRRRLMPLLGGDRRRYELLQALLLTLKGSPILYYGDEIGMGDNPFLGDRNGVRTPMQWYADRNAGFSRAPYHRLFLPPVSEGPYSYHFVNVEAQQDNPHSLLNFNRRLLALRKRYAQVFGQGTLTLLPVENRRILAYLRTYGEERLLVVANLSRYTQAFHLPLEAFQGLVPIELFSQNPFPPVTQPLYPMTLGPHGFTLFALALPETIRVSAPDWAEEVTPEMLPQVPMEEGLESLFVETMADERARAAFLKALVQWLGERSWLALKPQRGELYDALRFQKTSPLYLTLLQLEHHGRTLVFLPLAWDAEERESSGAFARTRPREGYLYELSQDAGFYALLLRRLKEGFQGRSLKAYYRGEHRGPVPEELTLLRPGLAAGDGVWLQLGLVQDGGLNRTLETLPRLDLPWILPPEGQLVWERGRERRVLALTGPLPEGKPQEAFALVQTLAAEGLARLRGQRLEEGGAGLLVEALRELESLARLLGVRLALLHQRLKQVEGEGEGVPLLGRGLGAFLEVSGELYLLALGPRGWGSPLEDLARMAYDLERAVELAWESLGEEEEGMSQAVGAFVVEALLGAYQDTVPEPLDLEAWPGVMASWAEVQLQREERSIRLRILRRWKERAR,seq_e0e3b03a7fe9651c,147.0,2.167317334748176,s^(-1),wildtype,BRENDA, +fold5_WT_idx013778,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,13778,2.4.1.269,Rhodothermus marinus,d-glycerate,N[C@@H](Cc1ccc(O)cc1)C(=O)O,MGDAPSPEEKLHLITRNLQEVLGEEKLKEILKERELKVYWGTATTGKPHVAYFVPMSKIADFLKAGCEVTILFADLHAYLDNMKAPWELLELRTSYYENVIKAMLESIGVPLEKLKFIKGTDYQLSKEYTLDVYRLSSVVTQHDAKKAGAEVVKQVEHPLLSGLLYPGLQALDEEYLKVDAQFGGVDQRKIFTFAEKYLPALGYSKRVHLMNPMVPGLTGSKMSSSEEESKIDLLDRKEDVKKKLKKAFCEPGNVENNGVLSFIKHVLFPLKSEFVILRDEKWGGNKTYTVYLELEKDFAAEVVHPGDLKNSVEVALNKLLDPIREKFNTPALKKLASAAYPDPPKQKPTAKGPAKNSEPEEIIPSRLDIRVGKIVSVEKHPDADSLYVEKIDVGEAEPRTVVSGLVQFVPKEELQDRLVVVLCNLKPQKMRGVDSQGMLLCASIEGVSRQVEPLDPPEGSAPGERVFVKGYEKGQPDEELKPKKKVFEKLQADFRISEECIAQWKQTNFMTKLGCISCKSLKGGNIS,seq_f7987482f32a1c7d,12.5,1.0969100130080565,s^(-1),wildtype,BRENDA, +fold5_WT_idx014100,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,14100,2.4.2.8,Plasmodium falciparum,5-phospho-alpha-d-ribose 1-diphosphate,O=C([O-])CCC(=O)[O-],MNKGENMNLEMWVQNISATFPWYAQLLRDKQADLSRLESLPLITEELLTQHYYHAENSFPGEHHSYLTSGTTSGKRKRIFYSDNDQRIYLQQRMDIIRDFCGEGHTRACADLGTGHAAATAGEIFQAMGCDVELIDFTRPIEQHIEVLNRFKPDIFFTMPMILDSLIATGKLDFQPKRIILLGDVASLNWQNKVADYFHIQPAQVLDLFGSIEIGSIAFYNHAQKRYQFDSYVRPEVVPVQSLYPGAKYGGDGGILLLTSFAREYFPAVRFVTNDLIEGFAQENVGGRTVYTYQRCLGRFAGEFKHGEKINLSDISDALANNLPYHKYDLADHEGGLVIRIAAKSIPTEVIEAIKHDLLARNPDIAQMISSGLVGDIRIQCVDAQEITGNVSKRRY,seq_eca1c04dec5145d0,3.8,0.5797835966168101,s^(-1),wildtype,BRENDA, +fold5_WT_idx014149,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,14149,2.5.1.121,Streptomyces anulatus,"5,10-dihydrophenazine 1-carboxylate",N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MGKRMVVVGGVAGGASAAAKAKRENPELEVVVYEKSGWVSYGACGLPYVLSGEIPRLERLVARTPEEFRKQGVLVHTRHEVVDVDYELRTLTVHDHAEGRTFQDRFDHLVLATGARPSLPPIPGTEQEGVYTLRTMEDGERLLKALPQARRAAILGAGYIGLEAAEAFRKRGLQVTLLEAKDRPLPHWDPEVGALLKEELERHGVEVWTGVKVEAFRGMGRVEAVETSEGVVPADLVLLATGIRPNTELAQAMGVALGPTGAIATDERMRTNLEGVYAAGDVAESFHRVLKRPYWLPLGDVANKHGRTAGSVIAGREARFLGVVGTAIFKAFDLAVATTGLSLEGALKEGFWAKKVFIQSRDGAHYYPGSGPLWVELVYEEGTGRLLGGAVVARGHGALRIDVLAALLHREGSVEDLLALDLAYAPPFSPVWDPLLIAAQQAR,seq_c8986629b32ebfaf,1.1,0.04139268515822508,s^(-1),wildtype,BRENDA, +fold5_WT_idx014150,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,14150,2.5.1.122,Leptosphaeria maculans,l-tryptophan,COC1=C(OC)C(=O)C(CC=C(C)C)=C(C)C1=O,MLVKFRKCGQANIFRSISNVRKIYNVAKNNLKNNKDIERKEKIIILGSGWGGFNFLLNIDFKKYDVTLISPRNYFTFTPLLPCLCSGTLSVNVCTESIRNFLRKKNGYCGNYLQLECTDVFYEDKYINCIDIENNKVKLFYDYLIIAVGAKTNTFNINGVDKYAYFVKDIDDALKIRKKFLDILEKCTLPNISNEEKKKMLHVAVVGGGPTGVEVTAEFADFINKEVKINYKDIFNFISISIIEGGNNLLPTFTQNISDFTKENFHNLNINVLTNYYVIDVDKHSFHIQSSLNKNEKKKLSYGLLIWASGLAQTTLIQKFLKTIPVQANNAILKVDEKLRVIGIPSNNIYAIGDCKKIQPKLLHEHTNEIIKILTGNKLTSEALKLKQSELTKTFPQLSISKWDYEKNKKGEMTPQQFHDYLFEIDKNYKSPTPTAQNAKQEAYYLSNVFNNFIHTNQKFNIPSFIEKWKGSLAYIGNHQVVADLPYYELKGGRFSSTFWKVVYIQLLLSWKSRFHFFIDFIKTKWYGRPFIK,seq_64d6632bec2db094,664.0,2.8221680793680175,s^(-1),wildtype,BRENDA, +fold5_WT_idx014157,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,14157,2.5.1.135,Streptomyces hygroscopicus,validamine 7-phosphate,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,MVKDTYISSASKTPPMERTVRVTGMTCAMCVKSIETAVGSLEGVEEVRVNLATETAFIRFDEKRIDFETIKRVIEDLGYGVVDEQAAVSAEVEHLSRMKRKLYVAAFAGVLLLFLAHFISLPYEDFVQLLIALPAIFYSGSSIFKAAFSALRRRTLNMDVMYSMGVGAAFLASVLSTAGVLPREYSFYETSVLLLAFLLLGRTLEARAKSRTGEAIKKLVGLQAKTAVVIRDGKEIAVPVEEVAVGDIVIVRPGEKIPVDGVVVEGESYVDESMISGEPVPVLKSKGDEVFGATINNTGVLKIRATRVGGETLLAQIVKLVEDAMGSKPPIQRLADKVVAYFIPTVLLVAISAFIYWYFIAHAPLLFAFTTLIAVLVVACPCAFGLATPTALTVGMGKGAELGILIKNADALEVAEKVTAVIFDKTGTLTKGKPEVTDLVPLNGDERELLRLAAIAERRSEHPIAEAIVKKALEHGIELGEPEKVEVIAGEGVVADGILVGNKRLMEDFGVAVSNEVELALEKLEREAKTAVIVARNGRVEGIIAVSDTLKESAKPAVQELKRMGIKVGMITGDNWRSAEAISRELNLDLVIAEVLPHQKSEEVKKLQAKEVVAFVGDGINDAPALAQADLGIAVGSGSDVAVESGDIVLIRDDLRDVVAAIQLSRKTMSKIKQNIFWALIYNVILIPAAAGLLYPIFGVVFRPEFAGLAMAMSSVSVVANSLLLRNYVPPIRRGGDSVEKIVLELSGLSCHHCVARVKKALEEAGAKVEKVDLNEAVVAGNKEDVDKYIKAVEAAGYQAKLRS,seq_82fea28e76bd9f1a,5.9,0.7708520116421442,s^(-1),wildtype,BRENDA, +fold5_WT_idx014158,test,kcat,esmc,5,fold5_seqid_leq_80,fold5_seqid,leq_80,80,WT,14158,2.5.1.136,Aspergillus terreus,"2-methyl-1-(2,4,6-trihydroxyphenyl)propan-1-one",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MVKDTYISSASKTPPMERTVRVTGMTCAMCVKSIETAVGSLEGVEEVRVNLATETAFIRFDEKRIDFETIKRVIEDLGYGVVDEQAAVSAEVEHLSRMKRKLYVAAFAGVLLLFLAHFISLPYEDFVQLLIALPAIFYSGSSIFKAAFSALRRRTLNMDVMYSMGVGAAFLASVLSTAGVLPREYSFYETSVLLLAFLLLGRTLEARAKSRTGEAIKKLVGLQAKTAVVIRDGKEIAVPVEEVAVGDIVIVRPGEKIPVDGVVVEGESYVDESMISGEPVPVLKSKGDEVFGATINNTGVLKIRATRVGGETLLAQIVKLVEDAMGSKPPIQRLADKVVAYFIPTVLLVAISAFIYWYFIAHAPLLFAFTTLIAVLVVACPCAFGLATPTALTVGMGKGAELGILIKNADALEVAEKVTAVIFDKTGTLTKGKPEVTDLVPLNGDERELLRLAAIAERRSEHPIAEAIVKKALEHGIELGEPEKVEVIAGEGVVADGILVGNKRLMEDFGVAVSNEVELALEKLEREAKTAVIVARNGRVEGIIAVSDTLKESAKPAVQELKRMGIKVGMITGDNWRSAEAISRELNLDLVIAEVLPHQKSEEVKKLQAKEVVAFVGDGINDAPALAQADLGIAVGSGSDVAVESGDIVLIRDDLRDVVAAIQLSRKTMSKIKQNIFWALIYNVILIPAAAGLLYPIFGVVFRPEFAGLAMAMSSVSVVANSLLLRNYVPPIRRGGDSVEKIVLELSGLSCHHCVARVKKALEEAGAKVEKVDLNEAVVAGNKEDVDKYIKAVEAAGYQAKLRS,seq_82fea28e76bd9f1a,0.26,-0.585026652029182,s^(-1),wildtype,BRENDA, diff --git a/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold5_seqid_leq_90/catpred_input.csv b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold5_seqid_leq_90/catpred_input.csv new file mode 100644 index 00000000..2f743c22 --- /dev/null +++ b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold5_seqid_leq_90/catpred_input.csv @@ -0,0 +1,275 @@ +pair_id,split,SMILES,sequence,pdbpath,substrate_name +fold5_WT_idx000351,test,CC(C)=CCC/C(C)=C/CO,MAKSPETEHPVKALGWAATDNSGTFSPFNFSRRATGERDVQFRVLYCGVCHSDLHMVKNEWGVTHYPIVPGHEIVGIVTEVGSKVEKVKIGDKVGVGVLVGSCRQCDQCSNDLENYCYKQILTYGAPYLDGTIARGGYSDIMVADEHFIIRWPENFPLDAGAPLLCAGITTYSPLKYFGLDKPGLRVGVNGLGGLGHVAVKFAKAFGTKVTVISTSLSKKEEAMQHLGVDEFVVSTDPQQMQAAVGTLDGIIDTVSAPHPIVPLLSLLKPHGKLIVVGLPDKPLQLPVFPLIQGRRTIAGSGIGGLKETQEMIDFAAKNNIVADVEVIPIDYINTAMDRLLKSDVKYRFVIDVEKSLKPQ,seq_ca0172fc923b8fef,nad+ +fold5_WT_idx000353,test,OC/C=C/c1ccccc1,MAKSPETEHPVKALGWAATDNSGTFSPFNFSRRATGERDVQFRVLYCGVCHSDLHMVKNEWGVTHYPIVPGHEIVGIVTEVGSKVEKVKIGDKVGVGVLVGSCRQCDQCSNDLENYCYKQILTYGAPYLDGTIARGGYSDIMVADEHFIIRWPENFPLDAGAPLLCAGITTYSPLKYFGLDKPGLRVGVNGLGGLGHVAVKFAKAFGTKVTVISTSLSKKEEAMQHLGVDEFVVSTDPQQMQAAVGTLDGIIDTVSAPHPIVPLLSLLKPHGKLIVVGLPDKPLQLPVFPLIQGRRTIAGSGIGGLKETQEMIDFAAKNNIVADVEVIPIDYINTAMDRLLKSDVKYRFVIDVEKSLKPQ,seq_ca0172fc923b8fef,nad+ +fold5_WT_idx000442,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MPNKITKEALTFDDVSLIPRKSSVLPSEVSLKTQLTKNISLNIPFLSSAMDTVTESQMAIAIAKEGGIGIIHKNMSIEAQRKEIEKVKTYKFQKTINTNGDTNEQKPEIFTAKQHLEKSDAYKNAEHKEDFPNACKDLNNKLRVGAAVSIDIDTIERVEELVKAHVDILVIDSAHGHSTRIIELIKKIKTKYPNLDLIAGNIVTKEAALDLISVGADCLKVGIGPGSICTTRIVAGVGVPQITAICDVYEACNNTNICIIADGGIRFSGDVVKAIAAGADSVMIGNLFAGTKESPSEEIIYNGKKFKSYVGMGSISAMKRGSKSRYFQLENNEPKKLVPEGIEGMVPYSGKLKDILTQLKGGLMSGMGYLGAATISDLKINSKFVKISHSSLKESHPHDVFSIT,seq_d7bc794e5ba5658a,benzyl alcohol +fold5_WT_idx000549,test,O=C([O-])C(=O)[C@@H](O)[C@H](O)[C@H](O)CO,MKPSVILYKALPDDLLQRLQEHFTVHQVANLSPQTVEQNAAIFAEAEGLLGSNENVNAALLEKMPKLRATSTISVGYDNFDVDALTARKILLMHTPTVLTETVADTLMALVLSTARRVVEVAERVKAGEWTASIGPDWYGTDVHHKTLGIVGMGRIGMALAQRAHFGFNMPILYNARRHHKEAEERFNARYCDLDTLLQESDFVCLILPLTDETHHLFGAEQFAKMKSSAIFINAGRGPVVDENALIAALQKGEIHAAGLDVFEQEPLSVDSPLLSMANVVAVPHIGSATHETRYGMAACAVDNLIDALQGKVEKNCVNPHVAD,seq_faf1d72315934efb,nadp+ +fold5_WT_idx000633,test,O=C(O)C(=O)Cc1ccccc1,MKIFAYGIRDDEKPSLEEWKAANPEIEVDYTQELLTPETAKLAEGSDSAVVYQQLDYTRETLTALANVGVTNLSLRNVGTDNIDFDAAREFNFNISNVPVYSPNAIAEHSMLQLSRLLRRTKALDAKIAKRDLRWAPTTGREMRMQTVGVIGTGHIGRVAINILKGFGAKVIAYDKYPNAELQAEGLYVDTLDELYAQADAISLYVPGVPENHHLINADAIAKMKDGVVIMNAARGNLMDIDAIIDGLNSGKISDFGMDVYENEVACSMKIGLVKNSPDAKIADLIARENVMITPHTAFYTTKAVLEMVHQSFDAAVAFAKGEKPAIAVEY,seq_1aa5e315b8e74970,d-erythrose +fold5_MD_idx000641,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSVGKPLPHDSARAHVTGQARYLDDLPCPANTLHLAFGLSTEASAAITGLDLEPVRESPGVIAVFTAADLPHDNDASPAPSPEPVLATGEVHFVGQPIFLVAATSHRAARIAARKARITYAPRPAILTLDQALAADSRFEGGPVIWARGDVETALAGAAHLAEGCFEIGGQEHFYLEGQAALALPAEGGVVIHCSSQHPSEIQHKVAHALGLAFHDVRVEMRRMGGGFGGKASQGNHLAIACAVAARATGRPCKMRYDRDDDMVITGKRHDFRIRYRIGADASGKLLGADFVHLARCGWSADLSLPVCDRAMLHADGSYFVPALRIESHRLRTNTQSNTAFRGFGGPQGALGMERAIEHLARGMGRDPAELRALNFYDPPERGGLSAPPSPPEPIATKKTQTTHYGQEVADCVLGELVTRLQKSANFTTRRAEIAAWNSTNRTLARGIALSPVKFGISFTLTHLNQAGALVQIYTDGSVALNHGGTEMGQGLHAKMVQVAAAVLGIDPVQVRITATDTSKVPNTSATAASSGADMNGMAVKDACETLRGRLAGFVAAREGCAARDVIFDAGQVQASGKSWRFAEIVAAAYMARISLSATGFYATPKLSWDRLRGQGRPFLYFAYGAAITEVVIDRLTGENRILRTDILHDAGASLNPALDIGQIEGAYVQGAGWLTTEELVWDHCGRLMTHAPSTYKIPAFSDRPRIFNVALWDQPNREETIFRSKAVGEPPFLLGISAFLALHDACAACGPHWPDLQAPATPEAVLAAVRGAEGRA,seq_3e0cb9d363dd6077,d-threose +fold5_WT_idx000739,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MAPKSSTRVPLSVKGPIDCPYEGKEMLNLPQFNRGTAFTAEERDLFNLVGNLPAALQTLQNQVDRAYDQYSSISTALGKNTFLMSLKVQNEVLYFKLLQDHLKEMFSIIYTPTESEAIEHYSRLFRRPEGCFLNINHPEYIERSLAAWGTEEDIDYIIVSDGEEILGIGDQGVGAIGISSAKAVLMTLCAGVHPSRCIPVALDVGTDNEQLLEDELYLGNRHNRVRGGRYDKFVDDFVQCVKKLYPRAVLHFEDFGLPNARRLLDTYRPRLACFNDDVQGTGAVTLAALSSAVRVAGIDFRDLRTVIFGAGTAGTGIADQLRDFLNTQGISKQQVIDHIWLVDKPGLLLKSMHDKLTSAQRPYAASDDRWKEIDTKSLSEIVKKVKPHVLIGCSTKPKAFNEAVLREMAKHVERPIVFPLSNPTRLHEATPAEIFKYTDGKALVATGSPFDPVDGKEIAENNNCFVYPGIGMGSILSRADRVTETMIAAVVKELASLAPSEKDPTGALLPDVADIRDISAKIATAVVLQALEEGTARVEEIEGIKVPRDRDHCLEWVKEQMWQPEYRPLRKV,seq_0b5a4625d97106ec,nad+ +fold5_WT_idx000750,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MEKVTNSDLKSSVDGGVVDVYGEDSATIEHNITPWSLSVSSGYSLLRDPRYNKGLAFTEKERDTHYLRGLLPPVVLDQKLQEKRLLNNIRQYQFPLQKYMALTELQERNERLFYKLLIDNVEELLPIVYTPTVGEACQKFGSIFRRPQGLFISLKDKGKILDVLKNWPERNIQVIVVTDGERILGLGDLGCQGMGIPVGKLALYSALGGVRPSACLPVTIDVGTNNEKLLNDEFYIGLRQKRATGQEYSELLNEFMSAVKQNYGEKVLIQFEDFANHNAFELLAKYSDTHLVFNDDIQGTASVVLAGLVSAQKLTNSPLAEHTFLFLGAGEAGTGIAELIALYMSKQMNASVEESRKKIWLVDSKGLIVNSRKDSLQDFKKPWAHEHEPVKDLLGAIKAIKPTVLIGSSGVGRSFTKEVIEAMSSINERPLIMALSNPTTQSECTAEEAYTWSKGRAIFASGSPFDPVEYEGKVFVSTQANNAYIFPGFGLGLVISGAIRVHDDMLLAAAEALAGQVSKENYEKGMIYPSFSSIRKISAQIAANVATKAYELGLAGRLPRPKDIVKCAESSMYSPTYRLYR,seq_a4ec4d89491a9c46,l-altritol +fold5_WT_idx000756,test,O=C=O,MEKVTNSDLKSSVDGGVVDVYGEDSATIEHNITPWSLSVSSGYSLLRDPRYNKGLAFTEKERDTHYLRGLLPPVVLDQKLQEKRLLNNIRQYQFPLQKYMALTELQERNERLFYKLLIDNVEELLPIVYTPTVGEACQKFGSIFRRPQGLFISLKDKGKILDVLKNWPERNIQVIVVTDGERILGLGDLGCQGMGIPVGKLALYSALGGVRPSACLPVTIDVGTNNEKLLNDEFYIGLRQKRATGQEYSELLNEFMSAVKQNYGEKVLIQFEDFANHNAFELLAKYSDTHLVFNDDIQGTASVVLAGLVSAQKLTNSPLAEHTFLFLGAGEAGTGIAELIALYMSKQMNASVEESRKKIWLVDSKGLIVNSRKDSLQDFKKPWAHEHEPVKDLLGAIKAIKPTVLIGSSGVGRSFTKEVIEAMSSINERPLIMALSNPTTQSECTAEEAYTWSKGRAIFASGSPFDPVEYEGKVFVSTQANNAYIFPGFGLGLVISGAIRVHDDMLLAAAEALAGQVSKENYEKGMIYPSFSSIRKISAQIAANVATKAYELGLAGRLPRPKDIVKCAESSMYSPTYRLYR,seq_a4ec4d89491a9c46,d-mannitol +fold5_WT_idx000809,test,O=C(O)CC(C(=O)O)C(O)C(=O)O,MQYEKVKPPENGEKIRYENGKLIVPDNPIIPYFEGDGIGKDVVPAAIRVLDAAADKIGKEVVWFQVYAGEDAYKLYGNYLPDDTLNAIKEFRVALKGPLTTPVGGGYRSLNVTIRQVLDLYANVRPVYYLKGVPSPIKHPEKVNFVIFRENTEDVYAGIEWPRGSEEALKLIRFLKNEFGVTIREDSGIGIKPISEFATKRLVRMAIRYAIENNRKSVTLVHKGNIMKYTEGAFRDWGYEVAKQEFGEYCITEDELWDKYGGKQPEGKIVVKDRIADNMFQQILTRTDEYDVIALPNLNGDYLSDAAAALIGGLGIAPGSNIGDGIGVFEPVHGSAPKYAGQNKVNPTAEILTGALMFEYIGWKDASEMIKKAVEMTISSGIVTYDIHRHMGGTKVGTREFAEAVVENLQSL,seq_284554af144fd2b8,sepiapterin +fold5_MD_idx000909,test,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MATIFSGGSVSPFLFHTNKGTSFTPKAPILHLKRSFSAKSVASVGTEPSLSPAVQTFWKWLQEEGVITAKTPVKASVVTEGLGLVALKDISRNDVILQVPKRLWINPDAVAASEIGRVCSELKPWLSVILFLIRERSREDSVWKHYFGILPQETDSTIYWSEEELQELQGSQLLKTTVSVKEYVKNECLKLEQEIILPNKRLFPDPVTLDDFFWAFGILRSRAFSRLRNENLVVVPMADLINHSAGVTTEDHAYEVKGAAGLFSWDYLFSLKSPLSVKAGQQVYIQYDLNKSNAELALDYGFIEPNENRHAYTLTLEISESDPFFDDKLDVAESNGFAQTAYFDIFYNRTLPPGLLPYLRLVALGGTDAFLLESLFRDTIWGHLELSVSRDNEELLCKAVREACKSALAGYHTTIEQDRELKEGNLDSRLAIAVGIREGEKMVLQQIDGIFEQKELELDQLEYYQERRLKDLGLCGENGDILGDLGKFF,seq_ecfd8d80f011f6af,nadph +fold5_WT_idx001001,test,CCCCO,MKKPLRTSLLMLCLATPLAALAAGVDEAAIRATEQAGGEWLSHGRTYAEQRFSPLKQIDASNVRSLGLAWYMDLDNTRGLEATPLFHDGVIYTSMSWSRVIAVDAASGKELWRYDPEVAKVKARTSCCDAVNRGVALWGDKVYVGTLDGRLIALDAKTGKAIWSQQTTDPAKPYSITGAPRVVKGKVIIGNGGAEYGVRGFVSAYDADTGKLAWRFYTVPGDPALPYEHPELREAAKTWQGDQYWKLGGGGTVWDSMAYDPELDLLYVGTGNGSPWNREVRSPGGGDNLYLSSILAIRPDTGKLAWHYQVTPGDSWDFTATQQITLAELNIDGKPRKVLMQAPKNGFFYVLDRTNGKLISAEKFGKVTWAEKVDLATGRPVEAPGVRYEKEPIVMWPSPFGAHNWHSMSFNPGTGLVYIPYQEVPGVYRNEGKDFVTRKAFNTAAGFADATDVPAAVVSGALLAWDPVKQKAAWKVPYPTHWNGGTLSTAGNLVFQGTAAGQMHAYSADKGEALWQFEAQSGIVAAPMTFELAGRQYVAIMAGWGGVATLTGGESMNLPGMKNRSRLLVFALDGKAQLPPPAPAPAKVERVPQPVTAAPEQVQAGKQLYGQFCSVCHGMGTISGGLIPDLRQSSDATREHFQQIVLQGALKPLGMPSFDDSLKPEEVEQIKLYVMSREYEDYMARHKAAP,seq_14e1d378e4acf30b,menadione +fold5_WT_idx001048,test,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MELEKFVDPMPIMKTAIPKKTSKDGDYYEIEMKEFSQKLHRDLNPTRLWGYDGQFPGPTIEVMRGKPARIKWMNNLPDTHFLPIDRSIHHVAHEPEVRTVVHLHGSETTPASDGYPEAWFTKDFAEVGSFFEQETYEYPNDQRAATLWYHDHAMGITRLNVYAGLSGLYIIRDPREEQLNLPKGEFDIPLLIQDRSFNDDGSLFYPAQPANPAPNLPNPSVLPFFVGDTILVNGKVWPYLQVEPRKYRFRILNGSNSRSYQLALDSEAPFYQIASDGGLLRRTVSLQAFDIRPAERIEAIIDFSKFEGQTITLKNNASTDATADVMQFQVVLPLSGEDTSIIPQNLSYIPSLQQNDVKRIRNLKISGTTDEYGRPLLLLNNKLWSDPVEEKPCLGTTEIWSFVNVTNVPHPMHIHLVQFQLLDHRAFNVELYNENGQIELVGPTIPPKINERGWKDTITAPAGQITRVIARFAPFSGYYVWHCHILEHEDYDMMRPFVVIDPKTEKERR,seq_1913344358426518,menadiol +fold5_WT_idx001070,test,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,GPSTDLVIGNKGFDGGIDSAILR,seq_83de11889cdd5a0d,nadph +fold5_WT_idx001076,test,Oc1ccccc1O,MLAFDFFLQASAGSILPLQALAKADPLEVAEPVTAQILPEGEGTTAMLGFMGSTPGPELRARQGEQFDIDVQNRIEEGSAVHWHGARRDDNMDGVPVMTQDLIEPGDEKEYSFAAPDAATIWYHSHQGSAEQVARGTRGPLIVEMGPPDVDHGDLTVLPDWWIIHEDGVLSDEFTNMSGDAHRGYLGNFARASLSPVEEVAGDDRVRSRVINAATDRIFPLGRQGVDGTVVGLDGMTLVSPRQPSDLTLAPAQRADHIMDATSPDPVGFGLISRDGRYFLPAHDVFGSNTARWPFWIVPLLPNLADEPDAKGHVTLTMGTEDTPLHPLPQAGMMSANIWAFNFLEILPDAPFHSPKRGETHRIQLYNDTGFPHGIHLHGHHFAADGADGSLGFLRDTTLVPAGEQRDLNCVFDNPGRWLVHCHMLGMALGGMDTWVPDAPL,seq_e8627e94f5bb13e2,5-amino-6-(5'-phosphoribosylamino)uracil +fold5_WT_idx001177,test,OO,MADSRDPASDQMQHWKEQRAAQKADVLTTGAGNPVGDKLNVITVGPRGPLLVQDVVFTDEMAHFDRERIPERVVHAKGAGAFGYFEVTHDITKYSKAKVFEHIGKKTPIAVRFSTVAGESGSADTVRDPRGFAVKFYTEDGNWDLVGNNTPIFFIRDPILFPSFIHSQKRNPQTHLKDPDMVWDFWSLRPESLHQVSFLFSDRGIPDGHRHMNGYGSHTFKLVNANGEAVYCKFHYKTDQGIKNLSVEDAARLSQEDPDYGIRDLFNAIATGKYPSWTFYIQVMTFNQAETFPFNPFDLTKVWPHKDYPLIPVGKLVLNRNPVNYFAEVEQIAFDPSNMPPGIEASPDKMLQGRLFAYPDTHRHRLGPNYLHIPVNCPYRARVANYQRDGPMCMQDNQGGAPNYYPNSFGAPEQQPSALEHSIQYSGEVRRFNTANDDNVTQVRAFYVNVLNEEQRKRLCENIAGHLKDAQIFIQKKAVKNFTEVHPDYGSHIQALLDKYNAEKPKNAIHTFVQSGSHLAAREKANL,seq_21674f408b82abdb,butanal +fold5_WT_idx001219,test,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MSEFKGCPMGHGAAPQNGDGGDSGDTGNGWHGAQMDFARDMSYGDYLGLDQILSAQHPLSPDHNEMLFIVQHQTTELWMKLMLHELRAARDGVKSDQLQPAFKMLARVSRIMDQLVQAWNVLATMTPPEYSAMRPYLGASSGFQSYQYREIEFILGNKNAAMLRPHAHRPEHLELVETALHTPSMYDEAIRLMARRGFQIDPEVVERDWTQPTQYNASVEAAWLEVYRNPSAHWELYELGEKFVDLEDAFRQWRFRHVTTVERVIGFKRGTGGTEGVSYLRRMLDVVLFPELWKLRTDL,seq_2429e61195e9b14b,nad+ +fold5_MD_idx001257,test,CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O,MSWIKEGELSLWERFCANIIKAGPMPKHIAFIMDGNRRYAKECQVERQEGHSQGFNKLAETLRWCLNLGILEVTVYAFSIENFKRSKSEVDGLMDLARQKFSRLMEEKEKLQKHGVCIRVLGDLHLLPLDLQELIAQAVQATKNYNKCFLNVCFAYTSRHEISNAVREMAWGVEQGLLDPSDISESLLDKCLYTNRSPHPDILIRTSGEVRLSDFLLWQTSHSCLVFQPVLWPEYTFWNLFEAILQFQMNHSVLQKARDMYAEERKRQQLERDQATVTEQLLREGLQASGDAQLRRTRLHKLSARREERVQGFLQALELKRADWLARLGTASA,seq_b557cfd328ca3cc9,estrone +fold5_WT_idx001263,test,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MLPPVPALADYGISPDHGFLPPEPPLDVLPDPFYARWEWMVSNLQSLLLSRRIRDVVDQMPILSTSYLQSEGEWRRAYVVLGFILHGYVWGGSKPSERIPPQITIPLLEVCKHLELPPVATYAGVCLWNYRSIFPEEAADDVSNLSCLNTFTGSLDEQWFYLISVAIEARGAPSLSLALQAIAAARAGNSLVVTESLQKLAEVIDEVGALLERMYENCDPYVFYHRIRPYLAGSKNMADAGLPHGLLYDDGSTKPEYRQYGGGSNAQSSLIQFWDIALGVEHRPTGETRSETDKDDKEGVTGAPRHGFIHEMRSYMPGPHRRFLEHVSTVANIREYVEARRSDKALCIAYDACLSMLRTLRDKHIQMVSRYIIIPSRDAKGRAPRSSSPRRHAATTNLANTRNSDGKNKKLRGTGGTALIPFLKQARDETGEPAIDAWARRLLSNAPTEASFAALSKVGEHPDGHLQVVGLSGTWAADDSEGGICHW,seq_0a1a2326836f1d2d,4-nitroacetophenone +fold5_WT_idx001314,test,O=O,MTLSEDTLRAVEATAGLIAAQGIEFTRAFYERMLTKNEELKNIFNLAHQRTLRQPKALLDSLVAYALNIRRINELYELKGKGLPVPPEHWAELQGFFSAAERVANKHTSFGIQPAQYQIVGAHLLATIEDRITKDKDILAEWAKAYQFLADLFIKREEEIYAATEGCKGGWRQTRTFRVEEKTRVNEIICKFRLVPAEEGAGVVEHRPGQYLAIFVRSPEHFQHQQIRQYSIISAPNSAYYEIAVHRDEKGTVSRYLHDYVSTGDLLEVAPPYGDFFLRYLEADEQAPADTQASQEFQMLQSGAINFAAEKTMPIVLISGGIGQTPLLSMLRFLAQKEGKETARPIFWIHAAHNSRVRAFKEEVDAIRETALPSLRVVTFLSEVRATDREGEDYDFAGRINLDRISELTKLEADNANPHYFFVGPTGFMTAVEEQLKTKSVPNSRIHFEMFGPFKASH,seq_22e72b2633f3c68d,nadph +fold5_WT_idx001353,test,CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,MDPVVVLVLGLCCLLLLSIWKQNSGRGKLPPGPTPFPIIGNILQIDAKDISKSLTKFSECYGPVFTVYLGMKPTVVLHGYEAVKEALVDLGEEFAGRGSVPILEKVSKGLGIAFSNAKTWKEMRRFSLMTLRNFGMGKRSIEDRIQEEARCLVEELRKTNASPCDPTFILGCAPCNVICSVIFHNRFDYKDEEFLKLMESLNENVRILSSPWLQVYNNFPALLDYFPGIHKTLLKNADYIKNFIMEKVKEHQKLLDVNNPRDFIDCFLIKMEQENNLEFTLESLVIAVSDLFGAGTETTSTTLRYSLLLLLKHPEVAARVQEEIERVIGRHRSPCMQDRSRMPYTDAVIHEIQRFIDLLPTNLPHAVTRDVRFRNYFIPKGTDIITSLTSVLHDEKAFPNPKVFDPGHFLDESGNFKKSDYFMPFSAGKRMCVGEGLARMELFLFLTSILQNFKLQSLVEPKDLDITAVVNGFVSVPPSYQLCFIPI,seq_c0177a2a692ec575,nadph +fold5_WT_idx001358,test,CCOc1ccc2c(C(F)(F)F)cc(=O)oc2c1,MELSVLLFLALLTGLLLLLVQRHPNTHDRLPPGPRPLPLLGNLLQMDRRGLLKSFLRFREKYGDVFTVHLGPRPVVMLCGVEAIREALVDKAEAFSGRGKIAMVDPFFRGYGVIFANGNRWKVLRRFSVTTMRDFGMGKRSVEERIQEEAQCLIEELRKSKGALMDPTFLFQSITANIICSIVFGKRFHYQDQEFLKMLNLFYQTFSLISSVFGQLFELFSGFLKYFPGAHRQVYKNLQEINAYIGHSVEKHRETLDPSAPKDLIDTYLLHMEKEKSNAHSEFSHQNLNLNTLSLFFAGTETTSTTLRYGFLLMLKYPHVAERVYREIEQVIGPHRPPELHDRAKMPYTEAVIYEIQRFSDLLPMGVPHIVTQHTSFRGYIIPKDTEVFLILSTALHDPHYFEKPDAFNPDHFLDANGALKKTEAFIPFSLGKRICLGEGIARAELFLFFTTILQNFSMASPVAPEDIDLTPQECGVGKIPPTYQIRFLPR,seq_a0f7fcbf3d000745,nadph +fold5_WT_idx001384,test,CCOc1ccc2ccc(=O)oc2c1,MGDSHVDTSSTVSEAVAEEVSLFSMTDMILFSLIVGLLTYWFLFRKKKEEVPEFTKIQTLTSSVRESSFVEKMKKTGRNIIVFYGSQTGTAEEFANRLSKDAHRYGMRGMSADPEEYDLADLSSLPEIDNALVVFCMATYGEGDPTDNAQDFYDWLQETDVDLSGVKFAVFGLGNKTYEHFNAMGKYVDKRLEQLGAQRIFELGLGDDDGNLEEDFITWREQFWPAVCEHFGVEATGEESSIRQYELVVHTDIDAAKVYMGEMGRLKSYENQKPPFDAKNPFLAAVTTNRKLNQGTERHLMHLELDISDSKIRYESGDHVAVYPANDSALVNQLGKILGADLDVVMSLNNLDEESNKKHPFPCPTSYRTALTYYLDITNPPRTNVLYELAQYASEPSEQELLRKMASSSGEGKELYLSWVVEARRHILAILQDCPSLRPPIDHLCELLPRLQARYYSIASSSKVHPNSVHICAVVVEYETKAGRINKGVATNWLRAKEPAGENGGRALVPMFVRKSQFRLPFKATTPVIMVGPGTGVAPFIGFIQERAWLRQQGKEVGETLLYYGCRRSDEDYLYREELAQFHRDGALTQLNVAFSREQSHKVYVQHLLKQDREHLWKLIEGGAHIYVCGDARNMARDVQNTFYDIVAELGAMEHAQAVDYIKKLMTKGRYSLDVWS,seq_4e097485fc20c28d,methylglyoxal +fold5_WT_idx001406,test,N=C(N)NCCC[C@H](N)C(=O)O,MEEKEILWNEAKAFIAACYQELGKEEEVKDRLADIKSEIDLTGSYVHTKEELEHGAKMAWRNSNRCIGRLFWNSLNVIDRRDVRTKEEVRDALFHHIETATNNGKIRPTITIFPPEEKGEKQVEIWNHQLIRYAGYESDGERIGDPASCSLTAACEELGWRGERTDFDLLPLIFRMKGDEQPVWYELPRSLVIEVPITHPDIEAFSDLELKWYGVPIISDMKLEVGGIHYNAAPFNGWYMGTEIGARNLADEKRYDKLKKVASVIGIAADYNTDLWKDQALVELNKAVLHSYKKQGVSIVDHHTAASQFKRFEEQEEEAGRKLTGDWTWLIPPISPAATHIFHRSYDNSIVKPNYFYQDKPYE,seq_5f261369c533f3f8,indole-3-acetaldehyde +fold5_WT_idx001475,test,[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+3],MKIRFVFILSVLISGVCCISKNVSRRVANRMTAHSRFLFVHDKYKRNKNFKLKNNKEENNFINLYTVKNPLKCKIVDKINLVRPNSPNEVYHLEINHNGLFKYLEGHTCGIIPYYNELDNNPNNQINKDHNIINTTNHTNHNNIALSHIKKQRCARLYSISSSNNMENLSVAIKIHKYEQTENAPNITNYGYCSGFIKNLKINDDIYLTGAHGYFNLPNDAIQKNTNFIFIATGTGISPYISFLKKLFAYDKNNLYNRNSNYTGYITIYYGVYNEDSILYLNELEYFQKMYPNNINIHYVFSYKQNSDATSFYVQDEIYKRKTEFLNLFNNYKCELYICGHKSIRYKVMDILKSHDQFDEKKKKRVHVEVY,seq_4cecaa903ab4afcd,p-nitrobenzaldehyde +fold5_WT_idx001514,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MASNMLSIANPSLRVYNKGFSEFSGLHTSSLPFGRKGSDDLMAFVSFQTNAVGGKRSSQNGVVEAKLKVAINGFGRIGRNFLRCWHGRKDSPLDVVVINDTGGVKQASHLLKYDSILGTFDADVKTAGDSAISVDGKVIKVVSDRNPVNLPWGDMGIDLVIEGTGVFVDRDGAGKHLQAGAKKVLITAPGKGDIPTYVVGVNEEGYTHADTIISNASCTTNCLAPFVKVLDQKFGIIKGTMTTTHSYTGDQRLLDASHRDLRRARAACLNIVPTSTGAAKAVALVLPNLKGKLNGIALRVPTPNVSVVDLVVQVSKKTFAEEVNAAFRESADNELKGILSVCDEPLVSIDFRCTDVSSTIDSSLTMVMGDDMVKVIAWYDNEWGYSQRVVDLADIVANKWQ,seq_2c12ba09cf6ab06e,"5alpha-androstane-3,17-dione" +fold5_WT_idx001571,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MTKLHFDTAEPVKITLPNGLTYEQPTGLFINNKFMKAQDGKTYPVEDPSTENTVCEVSSATTEDVEYAIECADRAFHDTEWATQDPRERGRLLSKLADELESQIDLVSSIEALDNGKTLALARGDVTIAINCLRDAAAYADKVNGRTINTGDGYMNFTTLEPIGVCGQIIPWNFPIMMLAWKIAPALAMGNVCILKPAAVTPLNALYFASLCKKVGIPAGVVNIVPGPGRTVGAALTNDPRIRKLAFTGSTEVGKSVAVDSSESNLKKITLELGGKSAHLVFDDANIKKTLPNLVNGIFKNAGQICSSGSRIYVQEGIYDELLAAFKAYLETEIKVGNPFDKANFQGAITNRQQFDTIMNYIDIGKKEGAKILTGGEKVGDKGYFIRPTVFYDVNEDMRIVKEEIFGPVVTVAKFKTLEEGVEMANSSEFGLGSGIETESLSTGLKVAKMLKAGTVWINTYNDFDSRVPFGGVKQSGYGREMGEEVYHAYTEVKAVRIKL,seq_3a3cc1b7476b91c7,1-deoxy-d-xylulose 5-phosphate +fold5_WT_idx001645,test,N[C@@H](CC1(C(=O)O)C=CC(O)C=C1)C(=O)[O-],MLLHFSPAKPLISPPNLRRNSPTFLISPPRSLRIRAIDAAQIFDYETQLKSEYRKSSALKIAVLGFGNFGQFLSKTLIRHGHDLITHSRSDYSDAANSIGARFFDNPHDLCEQHPDVVLLCTSILSTESVLRSFPFQRLRRSTLFVDVLSVKEFPKALFIKYLPKEFDILCTHPMFGPESGKHSWSGLPFVYDKVRIGDAASRQERCEKFLRIFENEGCKMVEMSCEKHDYYAAGSQFVTHTMGRVLEKYGVESSPINTKGYETLLDLVENTSSDSFELFYGLFMYNPNALEQLERLDMAFESVKKELFGRLHQQYRKQMFGGEVQSPKKTEQKLLNDGGVVPMNDISSSSSSSSSSS,seq_30c67122aa6d5b38,nadh +fold5_WT_idx001646,test,O=C(O)C(=O)CC1(C(=O)O)C=CC(O)C=C1,MLLHFSPAKPLISPPNLRRNSPTFLISPPRSLRIRAIDAAQIFDYETQLKSEYRKSSALKIAVLGFGNFGQFLSKTLIRHGHDLITHSRSDYSDAANSIGARFFDNPHDLCEQHPDVVLLCTSILSTESVLRSFPFQRLRRSTLFVDVLSVKEFPKALFIKYLPKEFDILCTHPMFGPESGKHSWSGLPFVYDKVRIGDAASRQERCEKFLRIFENEGCKMVEMSCEKHDYYAAGSQFVTHTMGRVLEKYGVESSPINTKGYETLLDLVENTSSDSFELFYGLFMYNPNALEQLERLDMAFESVKKELFGRLHQQYRKQMFGGEVQSPKKTEQKLLNDGGVVPMNDISSSSSSSSSSS,seq_30c67122aa6d5b38,3-hydroxypyruvate +fold5_MD_idx001665,test,N[C@@H](CS)C(=O)O,QKVLGRIQAQVLRSRATNALANVVRHEATSSRTAAKPAATSKEFRERQVRFNIKNEQTEGRPLYLDAQATTPMDPRVLDAMLPYLTNFYGNPHSRTHAYGWETESAVEKAREQVATLIGADPKEIIFTSGATESNNIAVKGVARFYGTKKRHVITTQTEHKCVLDSCRALENEGFKVTYLPVLANGLIDLQQLEETITSETSLVSIMTVNNEIGVRQPVDEIGKLCRSRRVFFHTDAAQAVGKVPLDVNAMNIDLMSISGHKIYGPKGVGALYVRRRPRVRLEPIQSGGGQERGLRSGTVPAPLAVGLGAAAELSLREMDYDKKWVDFLSNRLLDRISSALPHVIRNGDAKATYNGCLNLSFAYVEGESLLMALKDVALSSGSACTSASLEPSYVLRAIGTDEDLAHSSIRFGIGRFTTVEEVDYTADKCIKHVERLREMSPLWEMVQEGIDLKTIQWSQH,seq_13d9f17691ef0899,pyruvate +fold5_MD_idx001667,test,N[C@@H](CS)C(=O)O,STRRQAITLYRNLLRESEKLPSYNFRMYAARKIRDTFRANRSTRDFAEIDRQMAEGQQNLELIRRQVIIGHLYSADKLVIENKKTLKPSDD,seq_4349b9b514fdcf47,pyruvate +fold5_WT_idx001813,test,CSCC[C@H](N)C(=O)O,ADDKNPLEECFREDDYEEFLEIAKNGLKKTSNPKHIVYPVKPSEQLYEESLRDQLPTSMHRYPSMIQKIFFAGEYTANAHGWIDSTIK,seq_bdc119f4a4d86112,nad+ +fold5_WT_idx001901,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MTALSRTPVFDAADTAALLDYPALLATLARTVADYAAGEIVSPERLVVPLQAGGVMLSMPSSAHDLAIHKLVNVCPGNAARGLPTILGQVIACDATTGEMRFVLDGPTVTGRRTAAVTALGVQALHGTPREILLIGTGKQAANHAEAFTALFPDARLHVRGSRAASAAEFCAAHRAHAPQLMPLDGDAIPDAIDVVVTLTTSRTPVYRDAAREGRLVVGVGAFTADAAEIAADTVRRSRLVVDDPAGARHEAGDLIVANVDWQQVASLADVLNGTFARGGPMLFKTVGCAAWDLAACRTARDALAAREQR,seq_c9da6fd9e180a8f0,nad+ +fold5_WT_idx001975,test,O=N[O-],MAEQMQISRRTILAGAALAGALAPVLATTSAWGQGAVRKATAAEIAALPRQKVELVDPPFVHAHSQVAEGGPKVVEFTMVIEEKKIVIDDAGTEVHAMAFNGTVPGPLMVVHQDDYLELTLINPETNTLMHNIDFHAATGALGGGGLTEINPGEKTILRFKATKPGVFVYHCAPPGMVPWHVVSGMNGAIMVLPREGLHDGKGKALTYDKIYYVGEQDFYVPRDENGKYKKYEAPGDAYEDTVKVMRTLTPTHVVFNGAVGALTGDKAMTAAVGEKVLIVHSQANRDTRPHLIGGHGDYVWATGKFNTPPDVDQETWFIPGGAAGAAFYTFQQPGIYAYVNHNLIEAFELGAAAHFKVTGEWNDDLMTSVLAPSGT,seq_d09f5e08a200bbbb,l-malate +fold5_WT_idx001978,test,O=N[O-],MMKKMTGKTFALSALVAASFMAAGAMASDKTEPRNEVYKDKFKNQYNSWHDTAKSEELVDALEQDPNMVILWAGYAFAKDYKAPRGHMYAVTDVRNTLRTGAPKNAEDGPLPMACWSCKSPDVPRLIEEQGEDGYFKGKWAKGGPEVTNTIGCSDCHEKGSPKLRISRPYVDRALDAIGTPFSKASKQDKESMVCAQCHVEYYFEKKEDKKGFVKFPWDMGVTVDQMEVYYDGIEFSDWTHALSKTPMLKAQHPEYETWKMGIHGKNNVSCVDCHMPKVTSPEGKKFTDHKVGNPFDRFEETCATCHSQTKEFLVGVTNERKAKVKEMKLKAEEQLVKAHFEAAKAWELGATEAEMKPILTDIRHAQWRWDLAIASHGVAAHAPEEALRVLGTSVNKAADARVKLAQLLAKKGLTDPVAIPDISTKAKAQAVLGMDMEKMNAEKEAFKKDMLPKWDAEAKKREATYK,seq_0754d4dd1c066cc6,l-malate +fold5_WT_idx001982,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MSRKIVVVGGVAGGASVAARLRRLSEEDEIIMVERGEYISFANCGLPYYIGGVITERQKLLVQTVERMSKRFNLDIRVLSEVVKINKEEKTITIKNVTTNETYNEAYDVLILSPGAKPIVPSIPGIEEAKALFTLRNVPDTDRIKAYIDEKKPRHATVIGGGFIGVEMVENLRERGIEVTLVEMANQVMPPIDYEMAAYVHEHMKNHDVELVFEDGVDALEENGAVVRLKSGSVIQTDMLILAIGVQPESSLAKGAGLALGVRGTIKVNEKFQTSDPHIYAIGDAIEVKDFVTETETMIPLAWPANRQGRMLADIIHGHTDSLYKGTLGTSVAKVFDLTVATTGLNEKILKRLNIPYEVVHVQANSHAGYYPNATPVLIKLIFNKDSGKIYGAQTLGRDGVDKRMDVIATAIKANLTVLDLPDLELSYAPPYSSAKDPVNMVGYAASNIVDGFVDTVQWHEIDRIVENGGYLIDVREPNELKQGMIKGSINIPLDELRDRLEEVPVDKDIYITCQLGMRGYVAARMLMEKGYKVKNVDGGFKLYGTVLPERIVY,seq_d988e52c81ae4b65,l-malate +fold5_WT_idx002008,test,CN(C)c1ccc(N=Nc2ccc(S(=O)(=O)N[C@@H](CC[S@@](C)=O)C(=O)O)cc2)cc1,MASSTRLTIIQSSFVSARTRLNYVSKTNHSGFACRSLSKPRNLSLSVYSMGSSSSSPKPDNVQEAEKNEFASLSENEWKKRLTPEQYYITRQKGTERAFTGEYWNSKTPGVYNCVCCDTPLFDSSTKFDSGTGWPSYYQPIGNNVKTKLDLSIIFMPRQEVVCAVCNAHLGHVFDDGPRPTGKRYCLNSAALKLNALEKTRD,seq_ec6ea05ff8973119,l-malate +fold5_WT_idx002015,test,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MSGGSARSLGKGSAPPGPVPEGLIRVYSMRFCPFAQRTLLVLNAKGIRHQVININLKNKPEWFFQKNPSGLVPVLENSQGQLIYESAITCEYLDEAYPGKKLLPDDPYEKACQKMVFELSSKVPPLLIRFIRRENEADCSGLKEELRKEFSKLEEVLTKKKTTYFGGSSLSMIDYLIWPWFERLEALELNECIDHTPKLKLWMAAMMKDPAVSALHIEPRDLRAFNDLYLQNSPEACDYGL,seq_0cba3cfcee528e2e,l-malate +fold5_WT_idx002075,test,CCCCCCCc1cc(=O)c2ccccc2n1O,MTENLQDMFESSYRGEAPEQLAARPPWSIGQPQPEILKLIEQGKVHGDVLDAGCGEAATALYLAERGHTAVGLDAAPTAIQLAKGYAAERGLTNVTFDVADISNFTGYDGRFGTIIDSTLFHSMPVELREGYQQSIVRAAAPGANYIVLVFDKAAFPPDIDGPHPVSEPELREIVSKYWTVDDISPARLYANGDGFQDGGAQRFAEFREESNGWVSMAGWLLQAHRD,seq_57b39f502cdd05da,isocitrate +fold5_WT_idx002096,test,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MGSATNTPQINSDEEENFLFAMQLASASVLPMVLKSAIELDLLELIKKSGAGAFVSPVDLAAQLPTTNPDAHVMLDRILRLLTSYAILECRLKTLPDGGVERLYGLAPVCKFLTKNEDGVSMAPLTLMNQDKVLMESWYHLSDAVVDGGIPFNKAYGMTAFEYHGTDPRFNKVFNQGMSNHSTITMKKILETYTGFDGLKTVVDVGGGTGATLNMIVSKYPSIKGINFDLPHVIEDAPSYPGVEHVGGDMFVSVPKGDAIFMKWICHDWSDEHCVKFLKNCYDALPQNGKVILAECVLPEAPDTGLATKNVVHIDVIMLAHNPGGKERTEKEFQGLAKAAGFKQFNKACCAYNTWIMELLK,seq_af2f1127e65625c8,isocitrate +fold5_MD_idx002100,test,C[C@](O)(C(=O)[O-])[C@H](CC(=O)[O-])C(=O)[O-],MSLHSPGQAFRAALAKENPLQIVGAINANHALLAQRAGYQAIYLSGGGVAAGSLGLPDLGISTLDDVLTDIRRITDVCPLPLLVDADIGFGSSAFNVARTVKSIAKAGAAALHIEDQVGAARCGHRPNKAIVSKEEMVDRIRAAVDARTDPNFVIMARTDALAVEGLEAALDRAQAYVDAGADMLFPEAITELSMYRRFADVAQVPILANITEFGATPLFTTDELRSAHVAMALYPLSAFRAMNRAAEKVYTVLRQEGTQKNVIDIMQTRNELYESINYYQFEEKLDALYRNKKS,seq_34eba577bb37a3d6,isocitrate +fold5_WT_idx002182,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSESTPEVSSSYPPPAHFAEHANARAELYREAEEDRLAFWAKQANRLSWTTPFTEVLDWSGAPFAKWFVGGELNVAYNCVDRHVEAGHGDRVAIHWEGEPVGDRRTLTYSDLLAEVSKAANALTDLGLVAGDRVAIYLPLIPEAVIAMLACARLGIMHSVVFGGFTAAALQARIVDAQAKLLITADGQFRRGKPSPLKAAADEALAAIPDCSVEHVLVVRRTGIEMAWSEGRDLWWHHVVGSASPAHTPEPFDSEHPLFLLYTSGTTGKPKGIMHTSGGYLTQCCYTMRTIFDVKPDSDVFWCTADIGWVTGHTYGVYGPLCNGVTEVLYEGTPDTPDRHRHFQIIEKYGVTIYYTAPTLIRMFMKWGREIPDSHDLSSLRLLGSVGEPINPEAWRWYRDVIGGGRTPLVDTWWQTETGSAMISPLPGIAAAKPGSAMTPLPGISAKIVDDHGDPLPPHTEGAQHVTGYLVLDQPWPSMLRGIWGDPARYWHSYWSKFSDKGYYFAGDGARIDPDGAIWVLGRIDDVMNVSGHRISTAEVESALVAHSGVAEAAVVGVTDETTTQAICAFVVLRANYAPHDRTAEELRTEVARVISPIARPRDVHVVPELPKTRSGKIMRRLLRDVAENRELGDTSTLLDPTVFDAIRAAK,seq_40e04da852a33d90,2-oxoglutarate +fold5_WT_idx002235,test,O=C(O)CC(=O)C(=O)O,MTAAKPNPYAAKPGDYLSNVNNFQLIDSTLREGEQFANAFFDTEKKIEIARALDDFGVDYIELTSPVASEQSRKDCEAICKLGLKAKILTHIRCHMDDAKVAVETGVDGVDVVIGTSKFLRQYSHGKDMNYIAKSAVEVIEFVKSKGIEIRFSSEDSFRSDLVDLLNIYKTVDKIGVNRVGIADTVGCANPRQVYELIRTLKSVVSCDIECHFHNDTGCAIANAYTALEGGARLIDVSVLGIGERNGITPLGGLMARMIVAAPDYVKSKYKLHKIRDIENLVADAVEVNIPFNNPITGFCAFTHKAGIHAKAILANPSTYEILDPHDFGMKRYIHFANRLTGWNAIKARVDQLNLNLTDDQIKEVTAKIKKLGDVRSLNIDDVDSIIKNFHAEVSTPQVLSAKKNKKNDSDVPELATIPAAKRTKPSA,seq_a43d5b4201ae690d,isocitrate +fold5_WT_idx002242,test,O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO,MSQPIFNDKQFQEALSRQWQRYGLNSAAEMTPRQWWLAVSEALAEMLRAQPFAKPVANQRHVNYISMEFLIGRLTGNNLLNLGWYQDVQDSLKAYDINLTDLLEEEIDPALGNGGLGRLAACFLDSMATVGQSATGYGLNYQYGLFRQSFVDGKQVEAPDDWHRSNYPWFRHNEALDVQVGIGGKVTKDGRWEPEFTITGQAWDLPVVGYRNGVAQPLRLWQATHAHPFDLTKFNDGDFLRAEQQGINAEKLTKVLYPNDNHTAGKKLRLMQQYFQCACSVADILRRHHLAGRKLHELADYEVIQLNDTHPTIAIPELLRVLIDEHQMSWDDAWAITSKTFAYTNHTLMPEALERWDVKLVKGLLPRHMQIINEINTRFKTLVEKTWPGDEKVWAKLAVVHDKQVHMANLCVVGGFAVNGVAALHSDLVVKDLFPEYHQLWPNKFHNVTNGITPRRWIKQCNPALAALLDKSLQKEWANDLDQLINLEKFADDAKFRQQYREIKQANKVRLAEFVKVRTGIEINPQAIFDIQIKRLHEYKRQHLNLLHILALYKEIRENPQADRVPRVFLFGAKAAPGYYLAKNIIFAINKVADVINNDPLVGDKLKVVFLPDYCVSAAEKLIPAADISEQISTAGKEASGTGNMKLALNGALTVGTLDGANVEIAEKVGEENIFIFGHTVEQVKAILAKGYDPVKWRKKDKVLDAVLKELESGKYSDGDKHAFDQMLHSIGKQGGDPYLVMADFAAYVEAQKQVDVLYRDQEAWTRAAILNTARCGMFSSDRSIRDYQARIWQAKR,seq_497fd48c2454fffd,isocitrate +fold5_MD_idx002245,test,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MRMLSRNATFNSHGQDSSYFLGWQEYEKNPYHEVHNTNGIIQMGLAENQLCFDLLESWLAKNPEAAAFKKNGESIFAELALFQDYHGLPAFKKAMVDFMAEIRGNKVTFDPNHLVLTAGATSANETFIFCLADPGEAVLIPTPYYPGFDRDLKWRTGVEIVPIHCTSSNGFQITETALEEAYQEAEKRNLRVKGVLVTNPSNPLGTTMTRNELYLLLSFVEDKGIHLISDEIFSGTAFSSPSFISVMEVLKDRNCDENSEVWQRVHVVYSLSKDLGLPGFRVGAIYSNDDMVVAAATKMSSFGLVSSQTQHLLSAMLSDKKLTKNYIAENHKRLKQRQKKLVSGLQKSGISCLNGNAGLFCWVDMRHLLRSNTFEAEMELWKKIVYEVHLNISPGSSCHCTEPGWFRVCFANLPERTLDLAMQRLKAFVGEYYNVPEVNGGSQSSHLSHSRRQSLTKWVSRLSFDDRGPIPGR,seq_b1b0bb4c10e806ed,isocitrate +fold5_WT_idx002247,test,COc1cc(/C=C/CO)ccc1O,MHITKPHAAMFSSPGMGHVIPVIELGKRLSANNGFHVTVFVLETDAASAQSKFLNSTGVDIVKLPSPDIYGLVDPDDHVVTKIGVIMRAAVPALRSKIAAMHQKPTALIVDLFGTDALCLAKEFNMLSYVFIPTNARFLGVSIYYPNLDKDIKEEHTVQRNPLAIPGCEPVRFEDTLDAYLVPDEPVYRDFVRHGLAYPKADGILVNTWEEMEPKSLKSLLNPKLLGRVARVPVYPIGPLCRPIQSSETDHPVLDWLNEQPNESVLYISFGSGGCLSAKQLTELAWGLEQSQQRFVWVVRPPVDGSCCSEYVSANGGGTEDNTPEYLPEGFVSRTSDRGFVVPSWAPQAEILSHRAVGGFLTHCGWSSTLESVVGGVPMIAWPLFAEQNMNAALLSDELGIAVRLDDPKEDISRWKIEALVRKVMTEKEGEAMRRKVKKLRDSAEMSLSIDGGGLAHESLCRVTKECQRFLERVVDLSRGA,seq_de423f1c01583b5f,"adenosine 2',5'-bisphosphate" +fold5_WT_idx002248,test,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O,MHITKPHAAMFSSPGMGHVIPVIELGKRLSANNGFHVTVFVLETDAASAQSKFLNSTGVDIVKLPSPDIYGLVDPDDHVVTKIGVIMRAAVPALRSKIAAMHQKPTALIVDLFGTDALCLAKEFNMLSYVFIPTNARFLGVSIYYPNLDKDIKEEHTVQRNPLAIPGCEPVRFEDTLDAYLVPDEPVYRDFVRHGLAYPKADGILVNTWEEMEPKSLKSLLNPKLLGRVARVPVYPIGPLCRPIQSSETDHPVLDWLNEQPNESVLYISFGSGGCLSAKQLTELAWGLEQSQQRFVWVVRPPVDGSCCSEYVSANGGGTEDNTPEYLPEGFVSRTSDRGFVVPSWAPQAEILSHRAVGGFLTHCGWSSTLESVVGGVPMIAWPLFAEQNMNAALLSDELGIAVRLDDPKEDISRWKIEALVRKVMTEKEGEAMRRKVKKLRDSAEMSLSIDGGGLAHESLCRVTKECQRFLERVVDLSRGA,seq_de423f1c01583b5f,l-malate +fold5_WT_idx002343,test,C[S+](CCCN)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MEPGPDGPAASGPAAIREGWFRETCSLWPGQALSLQVEQLLHHRRSRYQDILVFRSKTYGNVLVLDGVIQCTERDEFSYQEMIANLPLCSHPNPRKVLIIGGGDGGVLREVVKHPSVESVVQCEIDEDVIQVSKKFLPGMAIGYSSSKLTLHVGDGFEFMKQNQDAFDVIITDSSDPMGPAESLFKESYYQLMKTALKEDGVLCCQGECQWLHLDLIKEMRQFCQSLFPVVAYAYCTIPTYPSGQIGFMLCSKNPSTNFQEPVQPLTQQQVAQMQLKYYNSDVHRAAFVLPEFARKALNDVS,seq_54d8d1dcdd92c11c,testosterone +fold5_WT_idx002418,test,NCCCCN,MAESNKEAIDSARSNVFKESESLEGTCAKIGGYDFNNGIDHSKLLKSMVSTGFQASNLGDAMIITNQMLEWRLSHDEVPEHCSEEEKKNRESVKCKIFLGFTSNLISSGVRETICYLAQHRMVDVLVTTTGGIEEDFIKCLASTYKGKFSLPGADLRSKGLNRIGNLIVPNDNYIKFEDWIIPIFDQMLIEQKTQNVLWTPSRMIARLGKEINNETSYLYWAYKNNIPVFCPSITDGSIGDMLYFHSVSNPGPGLVVDIVQDVIAMDNEAVHASPQKTGIIILGGGLPKHHICNANMMRNGADFAVFINTAQEYDGSDSGARPDEAVSWGKISSTGKAVKVHCDATIAFPLLVAETFAVKKEKASKVNGF,seq_d10540bfd4ce8506,2-dehydropantoate +fold5_WT_idx002457,test,C=C(OP(=O)(O)O)C(=O)O,MNYQNDDLRIKEIKELLPPVALLEKFPATENAANTVAHARKAIHKILKGNDDRLLVVIGPCSIHDPVAAKEYATRLLALREELKDELEIVMRVYFEKPRTTVGWKGLINDPHMDNSFQINDGLRIARKLLLDINDSGLPAAGEFLDMITPQYLADLMSWGAIGARTTESQVHRELASGLSCPVGFKNGTDGTIKVAIDAINAAGAPHCFLSVTKWGHSAIVNTSGNGDCHIILRGGKEPNYSAKHVAEVKEGLNKAGLPAQVMIDFSHANSSKQFKKQMDVCADVCQQIAGGEKAIIGVMVESHLVEGNQSLESGEPLAYGKSITDACIGWEDTDALLRQLANAVKARRG,seq_9703a13d6de56595,nadph +fold5_WT_idx002516,test,CC(=O)C(=O)[O-],MHVATSVIEDQPLRATPAEGETLYEFSQSPLLERQSRQESNARSYPRRIPLALKKARGLLVEDVEGRTFIDCLAGAGTLALGHNHPVVIEAIRQVLADELPLHTLDLTTPVKDQFVQDLFGLLPPALAAEAKIQFCGPTGTDAVEAALKLVRTATGRSTILSFQGGYHGMSQGALGLMGNLGPKKPLGAVLSTGVQFLPYPYDYRCPFGLGGEAGVKANLHYLENLLNDPEGGVQLPAAVIVEVVQGEGGVVPADLDWLRGLRRITEQAGVALIVDEIQSGFARTGRMFAFEHAGIVPDVVVLSKAIGGSLPLAVVVYREWLDKWQPGAHAGTFRGNQMAMAAGSAVMRYLKEHDLAAHAAAMGERLAEHLRILQRDYPQLGDIRGRGLMLGVEIVDPQGEADALGHPPTDGALASRVQRECLRRGLILELGGRHGSVVRFLPPLIIGAEQIDEVARRFARALGAALAG,seq_db5c443c7ce4bbec,glycolate +fold5_WT_idx002551,test,N[C@H](COP(=O)(O)O)Cc1cnc[nH]1,MNPLDLIAKRAYPYETEKRDKTYLALNENPFPFPEDLVDEVFRRLNSDALRIYYDSPDEELIEKILSYLDTDFLSKNNVSVGNGADEIIYVMMLMFDRSVFFPPTYSCYRIFAKAVGAKFLEVPLTKDLRIPEVNVGEGDVVFIPNPNNPTGHVFEREEIERILKTGAFVALDEAYYEFHGESYVDFLKKYENLAVIRTFSKAFSLAAQRVGYVVASEKFIDAYNRVRLPFNVSYVSQMFAKVALDHREIFEERTKFIVEERERMKSALREMGYRITDSRGNFVFVFMEKEEKERLLEHLRTKNVAVRSFREGVRITIGKREENDMILRELEVFK,seq_246b52bd51f9eb35,2-deoxy-d-glucose +fold5_WT_idx002575,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MQSQDSCYGVAFRSIITNDEALFKKTIHFYHTLGFATVKDFNKFKHGENSLLSSGTSQDSLREVWLESFKLSEVDASGFRIPQQEATNKAQSQGALLKIRLVMSAPIDETFDTNETATITYFSTDLNKIVEKFPKQAEKLSDTLVFLKDPMGNNITFSGLANATDSAPTSKDAFLEATSEDEIISRASSDASDLLRQTLGSSQKKKKIAVMTSGGDSPGMNAAVRAVVRTGIHFGCDVFAVYEGYEGLLRGGKYLKKMAWEDVRGWLSEGGTLIGTARSMEFRKREGRRQAAGNLISQGIDALVVCGGDGSLTGADLFRHEWPSLVDELVAEGRFTKEEVAPYKNLSIVGLVGSIDNDMSGTDSTIGAYSALERICEMVDYIDATAKSHSRAFVVEVMGRHCGWLALMAGIATGADYIFIPERAVPHGKWQDELKEVCQRHRSKGRRNNTIIVAEGALDDQLNPVTANDVKDALIELGLDTKVTILGHVQRGGTAVAHDRWLATLQGVDAVKAVLEFTPETPSPLIGILENKIIRMPLVESVKLTKSVATAIENKDFDKAISLRDTEFIELYENFLSTTVKDDGSELLPVSDRLNIGIVHVGAPSAALNAATRAATLYCLSHGHKPYAIMNGFSGLIQTGEVKELSWIDVENWHNLGGSEIGTNRSVASEDLGTIAYYFQKNKLDGLIILGGFEGFRSLKQLRDGRTQHPIFNIPMCLIPATVSNNVPGTEYSLGVDTCLNALVNYTDDIKQSASATRRRVFVCEVQGGHSGYIASFTGLITGAVSVYTPEKKIDLASIREDITLLKENFRHDKGENRNGKLLVRNEQASSVYSTQLLADIISEASKGKFGVRTAIPGHVQQGGVPSSKDRVTASRFAVKCIKFIEQWNKKNEASPNTDAKVLRFKFDTHGEKVPTVEHEDDSAAVICVNGSHVSFKPIANLWENETNVELRKGFEVHWAEYNKIGDILSGRLKLRAEVAALAAENK,seq_9aaa9713c0af729d,d-galactose +fold5_WT_idx002601,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKIVIAPDSYKESLSASEVAQAIEKGFREIFPDAQYVSVPVADGGEGTVEAMIAATQGAERHAWVTGPLGEKVNASWGISGDGKTAFIEMAAASGLELVPAEKRDPLVTTSRGTGELILQALESGATNIIIGIGGSATNDGGAGMVQALGAKLCDANGNEIGFGGGSLNTLNDIDISGLDPRLKDCVIRVACDVTNPLVGDNGASRIFGPQKGASEAMIVELDNNLSHYAEVIKKALHVDVKDVPGAGAAGGMGAALMAFLGAELKSGIEIVTTALNLEEHIHDCTLVITGEGRIDSQSIHGKVPIGVANVAKKYHKPVIGIAGSLTDDVGVVHQHGIDAVFSVLTSIGTLDEAFRGAYDNICRASRNIAATLAIGMRNAG,seq_a8bf8dfde75f6eb6,d-galactose +fold5_WT_idx002636,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKFAVSSKGDQVSDTLKSKIQAYLLDFDMELDENEPEIVISVGGDGTLLYAFHRYSDRLDKTAFVGVHTGHLGFYADWVPHEIEKLVLAIAKTPYHTVEYPLLEVIVTYHENEREERYLALNECTIKSIEGSLVADVEIKGQLFETFRGDGLCLSTPSGSTAYNKALGGAIIHPSIRAIQLAEMASINNRVFRTVGSPLLLPSHHDCMIKPRNEVDFQVTIDHLTLLHKDVKSIRCQVASEKVRFARFRPFPFWKRVQDSFIGKGE,seq_34a701dcd37c57b7,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold5_WT_idx002638,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MNNHFKCIGIVGHPRHPTALTTHEMLYRWLCTKGYEVIVEQQIAHELQLKNVKTGTLAEIGQLADLAVVVGGDGNMLGAARTLARYDIKVIGINRGNLGFLTDLDPDNAQQQLADVLEGHYISEKRFLLEAQVCQQDCQKRISTAINEVVLHPGKVAHMIEFEVYIDEIFAFSQRSDGLIISTPTGSTAYSLSAGGPILTPSLDAITLVPMFPHTLSARPLVINSSSTIRLRFSHRRNDLEISCDSQIALPIQEGEDVLIRRCDYHLNLIHPKDYSYFNTLSTKLGWSKKLF,seq_3939a1dd105a0c8a,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold5_WT_idx002683,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSLKEKTQSLFANAFGYPATHTIQAPGRVNLIGEHTDYNDGFVLPCAIDYQTVISCAPRDDRKVRVMAADYENQLDEFSLDAPIVAHENYQWANYVRGVVKHLQLRNNSFGGVDMVISGNVPQGAGLSSSASLEVAVGTVLQQLYHLPLDGAQIALNGQEAENQFVGCNCGIMDQLISALGKKDHALLIDCRSLGTKAVSMPKGVAVVIINSNFKRTLVGSEYNTRREQCETGARFFQQPALRDVTIEEFNAVAHELDPIVAKRVRHILTENARTVEAASALEQGDLKRMGELMAESHASMRDDFEITVPQIDTLVEIVKAVIGDKGGVRMTGGGFGGCIVALIPEELVPAVQQAVAEQYEAKTGIKETFYVCKPSQGAGQC,seq_aecf09c272017b25,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold5_WT_idx002707,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSDVAIVKEGWLHKRGEYIKTWRPRYFLLKNDGTFIGYKERPQDVDQREAPLNNFSVAQCQLMKTERPRPNTFIIRCLQWTTVIERTFHVETPEEREEWTTAIQTVADGLKKQEEEEMDFRSGSPSDNSGAEEMEVSLAKPKHRVTMNEFEYLKLLGKGTFGKVILVKEKATGRYYAMKILKKEVIVAKDEVAHTLTENRVLQNSRHPFLTALKYSFQTHDRLCFVMEYANGGELFFHLSRERVFSEDRARFYGAEIVSALDYLHSEKNVVYRDLKLENLMLDKDGHIKITDFGLCKEGIKDGATMKTFCGTPEYLAPEVLEDNDYGRAVDWWGLGVVMYEMMCGRLPFYNQDHEKLFELILMEEIRFPRTLGPEAKSLLSGLLKKDPKQRLGGGSEDAKEIMQHRFFAGIVWQHVYEKKLSPPFKPQVTSETDTRYFDEEFTAQMITITPPDQDDSMECVDSERRPHFPQFSYSASGTA,seq_f5b60107549b1019,syringaldazine +fold5_WT_idx002711,test,Cc1[nH]c(=N)[nH]c(=N)c1OCCCOc1cc(Cl)c(Cl)cc1Cl,MQSTANYLWHTDDLLGQGATASVYKARNKKSGELVAVKVFNTTSYLRPREVQVREFEVLRKLNHQNIVKLFAVEETGGSRQKVLVMEYCSSGSLLSVLESPENAFGLPEDEFLVVLRCVVAGMNHLRENGIVHRDIKPGNIMRLVGEEGQSIYKLTDFGAARELDDDEKFVSVYGTEEYLHPDMYERAVLRKPQQKAFGVTVDLWSIGVTLYHAATGSLPFIPFGGPRRNKEIMYRITTEKPAGAIAGAQRRENGPLEWSYTLPITCQLSLGLQSQLVPILANILEVEQAKCWGFDQFFAETSDILQRVVVHVFSLSQAVLHHIYIHAHNTIAIFQEAVHKQTSVAPRHQEYLFEGHLCVLEPSVSAQHIAHTTASSPLTLFSTAIPKGLAFRDPALDVPKFVPKVDLQADYNTAKGVLGAGYQALRLARALLDGQELMFRGLHWVMEVLQATCRRTLEVARTSLLYLSSSLGTERFSSVAGTPEIQELKAAAELRSRLRTLAEVLSRCSQNITETQESLSSLNRELVKSRDQVHEDRSIQQIQCCLDKMNFIYKQFKKSRMRPGLGYNEEQIHKLDKVNFSHLAKRLLQVFQEECVQKYQASLVTHGKRMRVVHETRNHLRLVGCSVAACNTEAQGVQESLSKLLEELSHQLLQDRAKGAQASPPPIAPYPSPTRKDLLLHMQELCEGMKLLASDLLDNNRIIERLNRVPAPPDV,seq_325d44db452319f1,syringaldazine +fold5_WT_idx002796,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MLIAIEGVDGAGKRTLVEKLSGAFRAAGRSVATLAFPRYGQSVAADIAAEALHGEHGDLASSVYAMATLFALDRAGAVHTIQGLCRGYDVVILDRYVASNAAYSAARLHENAAGKAAAWVQRIEFARLGLPKPDWQVLLAVSAELAGERSRGRAQRDPGRARDNYERDAELQQRTGAVYAELAAQGWGGRWLVVGADVDPGRLAATLAPPDVPS,seq_fbd42ef49aea6e8f,syringaldazine +fold5_WT_idx002800,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MRGLLVGRMQPFHRGHLQVIKSILEEVDELIICIGSAQLSHSIRDPFTAGERVMMLTKALSENGIPASRYYIIPVQDIECNALWVGHIKMLTPPFDRVYSGNPLVQRLFSEDGYEVTAPPLFYRDRYSGTEVRRRMLDDGDWRSLLPESVVEVIDEINGVERIKHLAKKEVSELGGIS,seq_bab0dcb267f46953,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold5_WT_idx002882,test,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS,MIYGIGLDITELKRIASMAGRQKRFAERILTRSELDQYYELSEKRKNEFLAGRFAAKEAFSKAFGTGIGRQLSFQDIEIRKDQNGKPYIICTKLSQAAVHVSITHTKEYAAAQVVIERLSS,seq_56d24547678c0811,syringaldazine +fold5_WT_idx002897,test,O=S([O-])(O)=S,MSQSISSSTKAEEVVSVDVSQAKTLLQSGHQYLDVRTQDEFRRGHCEAAKIVNIPYMLNTPQGRVKNQEFLEQVSSLLNPADDILVGCQSGARSLKATTELVAAGYKKVRNVGGGYLAWVDHSFPINTEEEEPSAN,seq_f08f00e3bbea4c31,cu2+ +fold5_WT_idx002933,test,CCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1,MKIVPPKPFFFEAGERAVLLLHGFTGNSADVRMLGRFLESKGYTCHAPIYKGHGVPPEELVHTGPDDWWQDVMNGYEFLKNKGYEKIAVAGLSLGGVFSLKLGYTVPIEGIVTMCAPMYIKSEETMYEGVLEYAREYKKREGKSEEQIEQEMEKFKQTPMKTLKALQELIADVRDHLDLIYAPTFVVQARHDEMINPDSANIIYNEIESPVKQIKWYEQSGHVITLDQEKDQLHEDIYAFLESLDW,seq_d22f1b1f1403170f,syringaldazine +fold5_WT_idx002973,test,O=C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H]1O,MAAPAPRLISVFSSPQELGASLAQLVVQQAACCLADAGARFTLGLSGGSLVSMLARELPAAAAPAGPASLARWTLGFCDERLVPFEHAESTYGLYRTHLLSKLPIFDSQVITINPALPVEEAAEDYAKKLRQAFQGDSIPVFDLLILGVGPDGHTCSLFPDHPLLQEREKIVAPISDSPKPPPQRVTLTLPVLNAARTVIYVATGEGKAAILKRILEDKEENPLPAALVQPSAGKLCWFLDEAAARLLTVPFEKHSTL,seq_b16caab46614c259,dopamine +fold5_WT_idx003058,test,O=C([O-])COP(=O)([O-])[O-],MNKFEDIRGVAFDLDGTLVDSAPGLAAAVDMALYALELPVAGEERVITWIGNGADVLMERALTWARQERATQRKTMGKPPVDDDIPAEEQVRILRKLFDRYYGEVAEEGTFLFPHVADTLGALQAKGLPLGLVTNKPTPFVAPLLEALDIAKYFSVVIGGDDVQNKKPHPDPLLLVAERMGIAPQQMLFVGDSRNDIQAAKAAGCPSVGLTYGYNYGEAIDLSQPDVIYQSINDLLPALGLPHSENQESKND,seq_84715e84f08eae18,h2o2 +fold5_WT_idx003087,test,N[C@@H](CO)C(=O)O,MPNITWCDLPEDVSLWPGLPLSLSGDEVMPLDYHAGRSGWLLYGRGLDKQRLTQYQSKLGAAMVIVAAWCVEDYQVIRLAGSLTARATRLAHEAQLDVAPLGKIPHLRTPGLLVMDMDSTAIQIECIDEIAKLAGTGEMVAEVTERAMRGELDFTASLRSRVATLKGADANILQQVRENLPLMPGLTQLVLKLETLGWKVAIASGGFTFFAEYLRDKLRLTAVVANELEIMDGKFTGNVIGDIVDAQYKAKTLTRLAQEYEIPLAQTVAIGDGANDLPMIKAAGLGIAYHAKPKVNEKAEVTIRHADLMGVFCILSGSLNQK,seq_04a1c772d1f67ebf,h2o2 +fold5_WT_idx003131,test,CCCCCCCCCCCCCCCCOCC(O)COP(=O)([O-])OCC[N+](C)(C)C,MKGKLLKGVLSLGVGLGALYSGTSAQAEASTNQNDTLKVMTHNVYMLSTNLYPNWGQTERADLIGAADYIKNQDVVILNEVFDNSASDRLLGNLKKEYPNQTAVLGRSSGSEWDKTLGNYSSSTPEDGGVAIVSKWPIAEKIQYVFAKGCGPDNLSNKGFVYTKIKKNDRFVHVIGTHLQAEDSMCGKTSPASVRTNQLKEIQDFIKNKNIPNNEYVLIGGDMNVNKINAENNNDSEYASMFKTLNASVPSYTGHTATWDATTNSIAKYNFPDSPAEYLDYIIASKDHANPSYIENKVLQPKSPQWTVTSWFQKYTYNDYSDDYPVEATISMK,seq_b5f843534a0cceeb,h2o2 +fold5_WT_idx003132,test,CCCCCCCCCCCCCCCCOCC(O)COP(=O)([O-])OCC[N+](C)(C)C,MKGKLLKGVLSFGIGLGVLYGGSSVQADTSTDQNNTLKVMTHNVYMLSTNLYPNWGQSQRADLIGAADYIKNQDVVILNEVFDNSASDRLLGNLKKEYPNQTAVLGRSNGNEWDKTLGSYSSSTPEDGGVAIVSKWPIVEKIQYVFAKGCGPDNLSNKGFVYTKIKKNDRFVHVIGTHLQAEDSMCGKTSPASVRTNQLKEIQDFIKNKNIPNDEYVLFGGDMNVNKINAENNSDSEYASMFKTLHASIPSYTGHTATWDATTNSIAKYNFPDSPAEYLDYIIASKDHANPSFIENKVLQPKSPQWTVTSWLKKYTYDDYSDHYPVAATISMK,seq_67ce365a551b1cbe,h2o2 +fold5_WT_idx003133,test,CCCCCCCCCCCCCCCCOCC(O)COP(=O)([O-])OCC[N+](C)(C)C,MKGKLLKGVLSLGVGLGALYSGTSAQAEASTNQNDTLKVMTHNVYMLSTNLYPNWGQTERADLFGAADYIKNQDVVILNEVFDNSASDRLLGNLKKEYPNQTAVLGRSSGSEWDKTLGNYSSSTPEDGGVAIVSKWPIAEKIQYVFAKGCGPDNLSNKGFVYTKIKKNDRFVHVIGTHLQAEDSMCGKTSPASVRTNQLKEIQDFIKNKNIPNNEYVLIGGDMNVNKINAENNNDSEYASMFKTLNASVPSYTGHTATWDATTNSIAKYNFPDSLAEYLDYIIASKDHANPSYIENKVLQPKSPQWTVTSWFKNIRIMITLIIIQVEATISMK,seq_b90b25e682fc31d2,h2o2 +fold5_WT_idx003296,test,OC1OC[C@@H](O[C@@H]2OC[C@@H](O[C@@H]3OC[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,MMTRTAILTALAALLPTATWAQDNQTYANYSSQSQPDLFPRTVATIDLSFPDCENGPLSTNLVCNTSADPWARAEALVSLFTLEELINNTQNTAPGVPRLGLPQYQVWNEALHGLDRANFSDSGEYSWATSFPMPILSMASFNRTLINQIASIIATQARAFNNAGRYGLDSYAPNINGFRSPLWGRGQETPGEDAFFLSSAYAYEYITGLQGGVDPEHVKIVATAKHFAGYDLENWGNVSRLGSNAIITQQDLSEYYTPQFLASARYAKTRSLMCSYNAVNGVPSCSNSFFLQTLLRESFNFVDDGYVSSDCDAVYNVFNPHGYALNQSGAAADSLLAGTDIDCGQTMPWHLNESFYERYVSRGDIEKSLTRLYANLVRLGYFDGNNSVYRNLNWNDVVTTDAWNISYEAAVEGITLLKNDGTLPLSKKVRSIALIGPWANATVQMQGNYYGTPPYLISPLEAAKASGFTVNYAFGTNISTDSTQWFAEAISAAKKSDVIIYAGGIDNTIEAEGQDRTDLKWPGNQLDLIEQLSKVGKPLVVLQMGGGQVDSSSLKANKNVNALVWGGYPGQSGGAALFDILTGKRAPAGRLVSTQYPAEYATQFPANDMNLRPNGSNPGQTYIWYTGTPVYEFGHGLFYTEFQESAAAGTNKTSTLDILDLVPTPHPGYEYIELVPFLNVTVDVKNVGHTPSPYTGLLFANTTAGPKPYPNKWLVGFDRLATIHPAKTAQVTFPVPLGAIARADENGNKVIFPGEYELALNNERSVVVSFSLTGNAATLENWPVWEQAVPGVLQQ,seq_733deeb2f3d732c3,l-cysteine +fold5_WT_idx003347,test,N[C@@H](CCSC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O)C(=O)O,MNTGEMKINWVSRYMPLLNKIAEEYSREKPLSGFTVGMSIHLEAKTAYLAITLSKLGAKVVITGSNPLSTQDDVAEALRSKGITVYARRTHDESIYRENLMKVLDERPDFIIDDGGDLTVISHTEREEVLENLKGVSEETTTGVRRLKALEETGKLRVPVIAVNDSKMKYLFDNRYGTGQSTWDAIMRNTNLLVAGKNVVVAGYGWCGRGIALRAAGLGARVIVTEVDPVKAVEAIMDGFTVMPMKEAVKIADFVITASGNTDVLSKEDILSLKDGAVLANAGHFNVEIPVRVLEEIAVEKFEARPNVTGYTLENGKTVFLLAEGRLVNLAAGDGHPVEIMDLSFALQIFAVLYLLENHRKMSPKVYMLPDEIDERVARMKLDSLGVKIDELTEKQRRYLRSWQ,seq_0b5f215cad8e74a1,l-tryptophan +fold5_WT_idx003491,test,Cc1onc(-c2ccccc2)c1C(O)=N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O,MKVKYALLSAGALQLLVVGCGSSHHETHYGYATLSYADYWAGELGQSRDVLLAGNAEADRAGDLDAGMFDAVSRATHGHGAFRQQFQYAVEVLGEKVLSKQETEDSRGRKKWEYETDPSVTKMVRASASFQDLGEDGEIKFEAVEGAVALADRASSFMVDSEEYKITNVKVHGMKFVPVAVPHELKGIAKEKFHFVEDSRVTENTNGLKTMLTEDSFSARKVSSMESPHDLVVDTVGTGYHSRFGSDAEASVMLKRADGSELSHREFIDYVMNFNTVRYDYYGDDASYTNLMASYGTKHSADSWWKTGRVPRISCGINYGFDRFKGSGPGYYRLTLIANGYRDVVADVRFLPKYEGNIDIGLKGKVLTIGGADAETLMDAAVDVFADGQPKLVSDQAVSLGQNVLSADFTPGTEYTVEVRFKEFGSVRAKVVAQ,seq_6e0273c73310973e,fad +fold5_WT_idx003840,test,N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(O)n1,MILSDKDIIDYVTSKRIIIKPFNKDFVGPCSYDVTLGDEFIIYDDEVYDLSKELNYKRIKIKNSILVCPLNYNLTEEKINYFKEKYNVDYVVEGGVLGTTNEYIELPNDISAQYQGRSSLGRVFLTSHQTAGWIDAGFKGKITLEIVAFDKPVILYKNQRIGQLIFSKLLSPADVGYSERKTSKYAYQKSVMPSLIHLDNHKKD,seq_3e1b7ba21bf5ca6f,nadph +fold5_WT_idx003853,test,[Mg+2],MALAIRSSLRAAAMGRKAFRQAVPVRVAPAQRVRSVTTASAEITAYSVEEKGPKDSLEYRMFFKQGAKEVSCWHEIPLYAGDGHLHYICEIPKETSAKMEVATDEPRTPIKQDVKKGKLRFYPYNINWNYGMLPQTWEDPGHTDATLGAAGDNDPVDVVEIGAAAAKRGGVYKVKPVGVLAMIDDGELDWKVIAISADDPKAALCNDVEDVEKHFPGEIQKVLEWFRDYKIPDGKPANKFGYDNKCMNKEFTLNVIKETHEAYVKLKSGARANSEELSLI,seq_7b8047d1e7b624b6,2-methylpropanal +fold5_WT_idx003975,test,Cc1ncc(COP(=O)(O)O)c(C=O)c1O,MMEPSEYHEYQARGKEMVDYICQYLSTVRERQVTPNVKPGYLRAQIPSSAPEEPDSWDSIFGDIEQIIMPGVVHWQSPHMHAYYPALTSWPSLLGDMLADAINCLGFTWASSPACTELEMNIMDWLAKMLGLPDFFLHHHPSSQGGGVLQRTVSESTLIALLAARKNKILEMKAHEPNADESSLNARLVAYASDQAHSSVEKAGLISLVKIKFLPVDDNFSLRGEALQKAIEEDKQQGLVPVFVCATLGTTGVCAFDKLSELGPICAREGLWLHVDAAYAGTAFLRPELRGFLKGIEYADSFTFNPSKWMMVHFDCTGFWVKDKYKLQQTFSVNPIYLRHANSGVATDFMHWQIPLSRRFRSIKLWFVIRSFGVKNLQAHVRHGTDMAKYFESLVRSDPVFEIPAERHLGLVVFRLKGPNCLTESVLKEIAKTGQVFLIPATIQDKLIIRFTVTSQFTTKDDILRDWNLIREAANLVLSQHCTSQPSPRAKNLIPPPVTRDSKDLTNGLSLESVNEGGDDPVQVRKIFRLPGDSLETTMDPFDDCFSEEASDTTKHKLSSFLFSYLSVQNKKKTMRSLSCNSMPMSAQKSPPPDASVKHGGFFRARIFSGFPEEMMMMKKGGFKKLIKFYSVPSFPECSSQCGTLQLPCCPLQAMV,seq_5f0f1e356556849a,propanal +fold5_WT_idx004023,test,C[C@@H](C(=O)O)C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MRRCEVNSKPISEYFGIPCENREMAKCLLTSSLSVRTKLLQTGVSLYNTSHGFHEEEVKKILEQFPGGSIDLLKKQNGIGILTLNNPNKMNAFSGVMMLQLLERVIELENWTEGKGLIIHGAKNTFCSGSDLNAVKALSTPESGVALSMFMQNTLTRFMRLPLISVALVQGWAMGGGAELTTACDFRLMTEESVIRFVHKEMGIVPSWGGTSRLVEIIGSRQALKVLSGTLKLDSKEALNIGLTDEVLQPSDETTALEQAQEWLEKFVSGPPQVIRGLKKSVCSARELYIEEALQNERDVLETLWGGPANLEAIAKKGKHTK,seq_e0d98139b646a5aa,hexanal +fold5_WT_idx004042,test,N=c1nc(O)c2c([nH]1)NCC([C@H](O)[C@H](O)CO)=N2,MIFKSLKIFPFYQIYGFRFLKGMIFKKKIHLSKLNKNHDLIHIHSLTLKSIVGKNSWAQRLLQPVVLTLSMGINASLSGNMDDLSYSIDYATVYKEVFKLVENSKFENLLDLSDKISKVVLGDKCKGNWVKVIAETPKGHLLAETGLQIIRRKDGIREIDDQFFIKNLSLYTIIGINPEERVNKQNIIIDLILFKSSINLECKDDFIINTYNIEKLLKEIVKHVEESTFKTIEALALSIARISCISHNIEKIIVKVKKSCALAFAESAGVEIVRSRSCFSSNNYIKSENSIDNEAVYISLGSNLGNRIKFILDAIEKMSIKGIKVLKTSMLYESKPMYFKDQPAFYNAVCKVQTSLHPEQLLFELQLIEKELGRVKVIDKGPRCIDLDIVFYGRKIINSESLIIPHPRVLERSFVLKPLLDISGDLVHPVTGLSIASYFEKIVDHDIKPVLPFLYKNKSIDFSFRSYKAPTYIMAILNLTPDSFFDGGIHSYDSVLIDVEKFINAGATIIDIGGQSTRPGSYIIPLEEEIFRVIPAIKYLQKTYPDILISIDTFRSEVAEQAVKAGASLVNDISGGRYDPKMFNTVARLKVPICIMHMRGNFLNMDNLTDYGTDIIEQITIELEKLLNSAEKSGIPRWNIILDPGLGFSKTLHQNIELLRRFNELKSKNCFNGLPWLLGPSRKRFTGFITGDNMPKDRIWGTVAAVVASISGGCDIIRVHDVYEMYKISKMSDAIWKEIY,seq_1113f6f0ff7300a1,feruloyl-coa +fold5_WT_idx004104,test,O=C=O,MPFHAEPLKPSDEIDMDLGHSVAAQKFKEIREVLEGNRYWARKVTSEEPEFMAEQVKGQAPNFLWIGCADSRVPEVTIMARKPGDVFVQRNVANQFKPEDDSSQALLNYAIMNVGVTHVMVVGHTGCGGCIAAFDQPLPTEENPGGTPLVRYLEPIIRLKHSLPEGSDVNDLIKENVKMAVKNVVNSPTIQGAWEQARKGEFREVFVHGWLYDLSTGNIVDLNVTQGPHPFVDDRVPRA,seq_c24aab0f336ff5f4,nad+ +fold5_WT_idx004127,test,O=C(O)[C@@H](CO)OP(=O)(O)O,MPYIVDVYAREVLDSRGNPTVEVEVYTETGAFGRALVPSGASTGEYEAVELRDGDKDRYLGKGVLTAVNNVNEIIAPELLGFDVTEQNAIDQLLIELDGTENKGKLGANAILGVSMACARAAADFLQIPLYQYLGGFNSKTLPVPMMNIVNGGEHADNNVDIQEFMIMPVGAPNFREALRMGAQIFHSLKSVLSAKGLNTAVGDEGGFAPNLGSNEEALQTIVEAIEKAGFKPGEEVKLAMDAASSEFYNKEDGKYHLSGEGVVKTSAEMVDWYEELVSKYPIISIEDGLDENDWEGHKLLTERLGKKVQLVGDDLFVTNTKKLSEGIKNGVGNSILIKVNQIGTLTETFDAIEMAKRAGYTAVISHRSGETEDSTIADIAVATNAGQIKTGAPSRTDRVAKYNQLLRIEDQLAETAQYHGINSFYNLNK,seq_f4f1d76504ebf4ce,prephenate +fold5_WT_idx004169,test,Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)c(=O)nc1O,MKVLVTGGAGFIGSNFVNYMVHKYPNYTFVNVDALTYAGNLENLKPVENAPNYTFVKADITDREKMEKLVADGVDVIVNFAAESHVDRSITEPDTFVKTNIMGTQILLDIARKCNINKYVQISTDEVYGTLGETGYFTEETPLAPNSPYSASKASADLLVRAYHETYGLPVNITRCSNNYGPYHFPEKLIPLMIINALHDKELPVYGDGLNIRDWLYVEDHCAAIDLVIHKGKDGEVYNVGGNNERTNIEIVKRILKELGKSENLIRFVKDRPGHDRRYAIDATKLKTELGWQPKYDFETGIVKTIQWYLDNRDWWERIISGDYQTYYEQQYKQRLEEVQR,seq_06556266b1195919,l-arogenate +fold5_WT_idx004185,test,N[C@@H](CC1(C(=O)O)C=CC(O)C=C1)C(=O)[O-],MQTISPAFSCDLKSVIQPNLTAKKARYSHVNGKRVSVRCSYRSESFSFPNGVGSSRADWQSSCAILASKVVSAENSSSVAVVNGHSNGSVDLSLVPSKSQHNGKPGLIQPLTITDLSPAPSHGSTLRVAYQGVPGAYSEAAAGKAYPNSEAIPCDQFDVAFQAVELWIADRAVLPVENSLGGSIHRNYDLLLRHRLHIVGEVQIPVHHCLLALPGVRTDCITRVISHPQALAQTEGSLNKLTPKAAIEAFHDTAAAAEYIAANNLHDTAAVASARAAELYGLQILADGIQDDAGNVTRFLMLARDPIIPRTDRPFKTSIVFAAQEHKGTSVLFKVLSAFAFRNISLTKIESRPHQNCPVRVVGDENVGTSKHFEYTFYVDFEASMAEARAQNALAEVQEYTSFLRVLGSYPMDMTPWSTLPSEDV,seq_8c262d692b8add4a,rb+ +fold5_WT_idx004214,test,N[C@@H](CC(=O)O)C(=O)O,MSNNIRIEEDLLGTREVPADAYYGVHTLRAIENFYISNNKISDIPEFVRGMVMVKKAAAMANKELQTIPKSVANAIIAACDEVLNNGKCMDQFPVDVYQGGAGTSVNMNTNEVLANIGLELMGHQKGEYQYLNPNDHVNKCQSTNDAYPTGFRIAVYSSLIKLVDAINQLREGFERKAVEFQDILKMGRTQLQDAVPMTLGQEFRAFSILLKEEVKNIQRTAELLLEVNLGATAIGTGLNTPKEYSPLAVKKLAEVTGFPCVPAEDLIEATSDCGAYVMVHGALKRLAVKMSKICNDLRLLSSGPRAGLNEINLPELQAGSSIMPAKVNPVVPEVVNQVCFKVIGNDTTVTMAAEAGQLQLNVMEPVIGQAMFESVHILTNACYNLLEKCINGITANKEVCEGYVYNSIGIVTYLNPFIGHHNGDIVGKICAETGKSVREVVLERGLLTEAELDDIFSVQNLMHPAYKAKRYTDESEQ,seq_97cf9decf4e2e529,l-dihydroorotate +fold5_WT_idx004256,test,NCCO/C=C/[C@H](N)C(=O)O,MVQLSRKATCNSHGQVSSYFLGWEEYEKNPYDVTKNPQGIIQMGLAENQLCFDLLESWLAQNTDAACFKRDGQSVFRELALFQDYHGLSSFKNAFADFMSENRGNRVSFDSNNLVLTAGATSANETLMFCLADPGDAFLLPTPYYPGFDRDLKWRTGVEIVPIQSSSTNGFRITKLALEEAYEQAKKLDLNVKGILITNPSNPLGTTTTQTELNILFDFITKNKNIHLVSDEIYSGTVFNSSEFISVMEILKNNQLENTDVLNRVHIVCSLSKDLGLPGFRVGAIYSNDKDVISAATKMSSFGLVSSQTQYLLSSLLSDKKFTKNYLRENQKRLKNRQRKLVLGLEAIGIKCLKSNAGLFCWVDMRPLLRSKTFEAEMDLWKKIVYEVKLNISPGSSCHCEEPGWFRVCFANMIDETLKLALKRLKMLVDDENSSRRCQKSKSERLNGSRKKTMSNVSNWVFRLSFHDREAEER,seq_bda0af09a7a9a520,octanoyl-coa +fold5_WT_idx004264,test,N[C@@H](CCSC[C@H]1OC(O)[C@H](O)[C@@H]1O)C(=O)O,MPLLDSFTVDHTRMEAPAVRVAKTMNTPHGDAITVFDLRFCVPNKEVMPERGIHTLEHLFAGFMRNHLNGNGVEIIDISPMGCRTGFYMSLIGTPDEQRVADAWKAAMEDVLKVQDQNQIPELNVYQCGTYQMHSLQEAQDIARSILERDVRINSNEELALPKEKLQELHI,seq_2735f6ee2087dab1,myristoyl-coa +fold5_WT_idx004280,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MTLPNPGSVLASLTELTQVNRTHALLRRVKDLSVNEFVCLLDFITAEFQQFLRAIELINNEALENMLEKVLEAITLKIGQILQAEHTAIFLVDYDKCQLWSKVPQDNGQKFLEIRTPITVGIPGHVASTGQYLNISETATHPLFSPELERQMGYKINNILCMPVVSSKDQIVAVVQLANKTGNIPFNRNDEESFRDFAASIGIILETCQSFYVAARNQRGVTALLRATQTLGQSLDLEATLQIVMEQARILMQADRSTLFLYRKEMGELWTKVAAAADTTQLIEIRIPANRGIVGYVASTGDALNISDAYKDPRFDPTTDRKTGYLTRNILCLPVFNSANELIGVTQLINKQQGSFTASDEEFMRAFNIQAGVALENARLFENVLLEKQYQKDILQSLSDAVISTDMAGRIVTINDAALELLGCPLGDANHKSNKLLWEQNLIGRVVWEIVPIENLQMRLEDSLKSGAKHYVPEQSLIVGIYQLQMSESRVLHETQDYSILTVRDRINPDIFLPWNLPQTPQSQFITPEEVQILERSINLTVNPLTNPEGGVRGGLVVLEDISQEKRLKTTMYRYLTPHVAEQVMALGEDALMVGERKEVTVLFSDIRGYTTLTENLGAAEVVSLLNQYFETMVEAVFNYEGTLDKFIGDALMAVFGAPLPLTENHAWQAVQSALDMRQRLKEFNQRRIIQAQPQIKIGIGISSGEVVSGNIGSHKRMDYTVIGDGVNLSSRLETVTKEYGCDIILSEFTYQLCSDRIWVRQLDKIRVKGKHQAVNIYELISDRSTPLDDNTQEFLFHYHNGRTAYLVRDFTQAIACFNSAKHIRPTDQAVNIHLERAYNYQQTPPPPQWDGVWTIFTK,seq_441df2b0d217a41d,l-glutamate +fold5_WT_idx004281,test,C[C@@](CO)(OP(=O)(O)O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=N)nc2O)[C@H](O)[C@@H]1O,MNQLPRVGLGTDVHPIEPGRPCWLVGLLFPSADGCAGHSDGDVAVHALCDAVLSAAGLGDIGEVFGVDDPRWQGVSGADMLRHVVVLITQHGYRVGNAVVQVIGNRPKIGWRRLEAQAVLSRLLNAPVSVSATTTDGLGLTGRGEGLAAIATALVVSLR,seq_184f5979a89ea987,l-phenylalanine +fold5_WT_idx004330,test,CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O,MYKIGIILGTRPEIIKMSPVIRELTTKKFFLIHTNQHYSENMDKIFFEELNLKKPDYNLNIGSGSHGDQTGRMLMEIEKVLLKEKPDFVLVQGDTNTVLAGALAASKLGIKIGHIEAGLRSFDRKMPEETNRVLTDHISEFLFAPTKTAANNILKEGISDEKIHIVGNTIVDATIQNLKIAEKNEKVCKFISKITKNEKYFLLTLHRAENTDNFEILSKLVTSINNISKKYEKNIIFPIHPRTHKKLNEFGLINKLENNHLIKIIEPVGYLEFLGLEKNAELIITDSGGLQEEACILNVPCVTLRENTERPETLDVNSNILAGSDPENILNCVEKMLKSNRHWNNPFGDGNSGKIIVNIVFGEKKP,seq_69262c39b6fb3347,l-valine +fold5_WT_idx004412,test,O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MSGMRVYLGADHAGYELKQRIIEHLKQTGHEPIDCGALRYDADDDYPAFCIAAATRTVADPGSLGIVLGGSGNGEQIAANKVPGARCALAWSVQTAALAREHNNAQLIGIGGRMHTVAEALAIVDAFVTTPWSKAQRHQRRIDILAEYERTHEAPPVPGAPA,seq_8a81ee3a83e544a8,d-alanine +fold5_WT_idx004437,test,CCCCCCCCCC/C=C/CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MAAVTWSRARCWCPSLLQVLRLPVTKLHLGRPAMRATQQDFENAMNQVKLLKKDPGNEVKLRLYALYKQATEGPCTMPKPGVFDFVNKAKWDAWNALGSLPKETARQNYVDLVSSLSSSSEASSQGKGGADGKAQESKGILVTSEGGITKITFNRPSKKNAITFQMYQDIILALKNASTDDTVITVFTGAGDYYSSGNDLTNFTSASGGMEEAANKGAIVLREFVNTFIDFPKPLVAVVNGPAVGISVTLLGLFDAVYASDRATFHTPFSHLGQSPEACSSYTFPKMMGSAKAAEMLLFGKKLTAREAWAQGLVTEVFPESTFETEVWTRLKTYAKLPPNSMRISKELIRKNEKEKLHAVNEEECTTLRARWLSEECINAIMSFVTRKPKL,seq_0fed1d453dfe9fd5,d-alanine +fold5_WT_idx004482,test,C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O,MQPTHTLTRLTVIGKLIIASSFFLSLAVQAQQCGQTAPLINERLSYMKDVAGYKAENHLPIEDRIQEEKVINSAMAQAESLGLNGESIKPLMVAQINAAKAIQYRYRADWLSQPEPGWQPKPLDDVRANIGELSTKILEQIAEELKTCKPAEMGDKAHFINTIRQHNLTSADVEAIFSTFNQVKLK,seq_f66914101e8c5673,l-pipecolate +fold5_WT_idx004607,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MTEKLSEQLQQLGEQNLEEKADYNMRYYKYLYKKSIEEPDKFWGELAEELITWYEPWKQAFVQEEGLLTKWFVGGKLNASYNAVDRHLNSHRKYKAAIFWESEKGEKKVVTYQDLFYEVNKWANALRELGVKKGDRVTIYMPLTPEGVIAKLAVARLGAIHSVVFAGFGAQALADRIADAGAKVVITADAYYRRGKLVELKKTVDEALNILGDKSPVQKVLVYKRTGTEIPFKEGRDVYFDEVGKYKYIEPVPVEATEPLFILYTSGTTGKPKGIVHSTGGYLVGTAVMLLWSYGLSQENDVLFNTSDIGWIVGHSYITYSPLVMGRSIVIYESAPDYPYPDKWAEMIEKYRATTFGTSATAIRTLMKYGEDYVKQHDLSSLRIIVTNGEPLNYAPWKWGLEVVGGGKVFMSHQWWQTETGGPNIGYIPGVVYLPMKSGPAVGFALPGNKVTVVNEEGKETKPRERGYLVMLPPFPPMMMIGMWNDPDNERLKKTYFSKFPGIYYPGDYAMIDEDGYIWVMGRADETIKVAAHRIGAGEVESIVTSHPAVAEAAAVGIPDPVKGEAVHLFVVLKVGYKPSPQLAREIQEHVRKYMGAIVTPEVHFVDKLPKTRSGKIMRRVIKAVMMGQSAGDITTLEDEASMDEIKKAVEEFKKSLSQ,seq_a407166a001e649e,nadph +fold5_WT_idx004616,test,N[C@@H](CS)C(=O)O,MQSWSAPAIPVVPGRGPALRLFDSADRQVRPVTPGPTATMYVCGITPYDATHLGHAATYLTFDLVHRLWLDAGHTVQYVQNVTDVDDPLFERAERDGIDWRTLGDRETQLFREDMAALRVLPPHDYVAATDAIAEVVEMVEKLLASGAAYIVEDAEYPDVYFRADATAQFGYESGYDRDTMLTLFAERGGDPDRPGKSDQLDALLWRAERPGEPSWPSPFGRGRPGWHVECSAIALTRIGTGLDIQGGGSDLIFPHHEYSAAHAESVTGERRFARHYVHTGMIGWDGHKMSKSRGNLVLVSQLRAQGVDPSAIRLGLFSGHYREDRFWSNEVLDEANARLARWRSATALPEAPDATDVIARVRQYLADDLDTPKALAALDGWCTDALSYGGHDTESPRLVATTVDALLGVDL,seq_7bcda4d1d5d0db5e,nadh +fold5_WT_idx004798,test,CCO,MRAIVLERFGIENIKIEDIDDESPGIPVKITMAGLNPVDYSTVNGNIMYGVKPMPHVPGSEAIGIAMADGNYIKRGDRVIIYNRIFDGTCEQCIKGNEHLCLNGGILGVASNGVYREMIKLPEMNLFKIPDSIDDHVAASMGVGALTAYRALKTMNIEAGKTILVYGAGNTGIFTAQLARIFGLETYVVSRKKDLERYNINVLDSVPEDFKADYIINPLGGSIFEESLRHIKTGGKIVTFGILTGREAKIDIGSLYANEIKIYGSTGGTRKDLLELIKIISMNRIYLPVEKTFSLWDLKEAMNYFKNRSTGRILLKA,seq_277a7b4efccb3877,2-heptyl-4-hydroxyquinoline-n-oxide +fold5_WT_idx004837,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MIKMSVLHRFYLFFLFTKFFHCYKISYVLKNAKLAPNHAIKNINSLNLLSENKKENYYYCGENKVALVTGAGRGIGREIAKMLAKSVSHVICISRTQKSCDSVVDEIKSFGYESSGYAGDVSKKEEISEVINKILTEHKNVDILVNNAGITRDNLFLRMKNDEWEDVLRTNLNSLFYITQPISKRMINNRYGRIINISSIVGLTGNVGQANYSSSKAGVIGFTKSLAKELASRNITVNAIAPGFISSDMTDKISEQIKKNIISNIPAGRMGTPEEVANLACFLSSDKSGYINGRVFVIDGGLSP,seq_6fc5c8d3c23b255b,dump +fold5_WT_idx004913,test,OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO,MSYQQKFRLDGERAVVTGGGRAIGLCCTEALAEAGAAVVVIERSEADAEQALALRNRGYDVEVRVGDVTDAARMDAIATELADGGRPATILVNNAGIGQSGIPAQDLTDADWLRMMDVNLNGVFWCSRAFGRSMISMKRGAIVNLGSMSGTICNRPQPQTAYNVSKAAVHHLTRSLAAEWAHHGIRVNAVAPTYIETPMVVAVEANRERIPLWLADTPMARMGTPEEVASAVLFLASGAASLMTGAIVNVDAGFTCW,seq_63b12378f55bf7c7,"5,6,7,8-tetrahydrofolate" +fold5_WT_idx004984,test,CC1=CC(=O)c2ccccc2C1=O,MSSNTRVALVTGANKGIGFAIVRDLCRQFAGDVVLTARDVARGQAAVKQLQAEGLSPRFHQLDIIDLQSIRALCDFLRKEYGGLDVLVNNAAIAFQLDNPTPFHIQAELTMKTNFMGTRNVCTELLPLIKPQGRVVNVSSTEGVRALNECSPELQQKFKSETITEEELVGLMNKFVEDTKNGVHRKEGWSDSTYGVTKIGVSVLSRIYARKLREQRAGDKILLNACCPGWVRTDMGGPKAPKSPEVGAETPVYLALLPSDAEGPHGQFVTDKKVVEWGVPPESYPWVNA,seq_cc8d5e34c03da5c7,d-glucosamine 1-phosphate +fold5_WT_idx005147,test,CC(C)[C@@H]1CC[C@@H](C)CC1=O,MADTFTQRYALITGANKGIGFEICRQLASKGMKVILASRNEKRGIEARERLLKESRSISDDDVVFHQLDVVDPASAVAVAHFIETKFGRLDILVNNAGFTGVAIEGDISVYQECIEANIIAAQSGQLQPNEWAKGVFSSEDTSLNEEKVEEVLHEFMKDFIGGKLQQNHWPPNLAAYKVSKAAVNAYTRIIARKYPSFCINSVCPGFVRTDICYNLGVLSEAEGAEAPVKLALLPNGGPSGSFFSREEALSLY,seq_25a571dd1a060be2,udp-d-galactose +fold5_MD_idx005373,test,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O,MAEVLRTLAGKPKCHALRPMILFLIMLVLVLFGYGVLSPRSLMPGSLERGFCMAVREPDHLQRVSLPRMVYPQPKVLTPCRKDVLVVTPWLAPIVWEGTFNIDILNEQFRLQNTTIGLTVFAIKKYVAFLKLFLETAEKHFMVGHRVHYYVFTDQPAAVPRVTLGTGRQLSVLEVRAYKRWQDVSMRRMEMISDFCERRFLSEVDYLVCVDVDMEFRDHVGVEILTPLFGTLHSGFYGSSREAFTYERRPQSQAYIPKDEGDFYYLGGFFGGSVQEVQRLTRACHQAMMVDQANGIEAVWHDESHLNKYLLRHKPTKVLSPEYLWDQQLLGWPAVLRKLRFTAVPKNHQAVRNP,seq_1721e756053b6c3f,hydrogen sulfide +fold5_WT_idx005564,test,COc1cc(/C=C/COC(C)=O)ccc1O,MEENGMKSKILIFGGTGYIGNHMVKGSLKLGHPTYVFSRPNSSKTTLLDEFQSLGAIMVKEELDEHEKLVELMKKVDIVICAFAIPQILDQFKILEAINAAGNIKRFLPSEFGVEEDRITALPPFEACIERKRVIRRAIEEANIPYTYVSANCFASYFVNYLLRLYDPKDEITVYGTGEARFAMNYEPDIGLYTIKVATDPRALNRVVIYRPSTNIITQLELISRWEKKIGKKFKKVHVSEEEIVALTRELPEPENIPIAILHCLFIDGVTMSYEFKENDVEASTLYPELKFTTIDELLDIFMHDPPPPASAAF,seq_3721fb8636883c9f,l-histidinol phosphate +fold5_WT_idx005588,test,O=C(O)C(=O)Cc1ccccc1,MTKIAMYNVSPIEVPYIEDWAKKNDVEIKTTDQALTSATVDLAEGCSSVSLKPLGPVDEEVVYQKLSEYGVKCIGLRIVGFNTINFDWTKKYNLLVTNVPVYSPRAIAEMTVTQAMYLLRKIGEFRYRMDHDHDFTWPSNLISNEIYNLTVGLIGVGHIGSAVAEIFSAMGAKVIAYDVAYNPEFEPFLTYTDFDTVLKEADIVSLHTPLFPSTENMIGEKQLKEMKKSAYLINCARGELVDTGALIKALQDGEIAGAGLDTLAGESSYFGHTGLTDSEIPEDYKTLAKMPNVVITPHSAFYTETSIRNMVQICLTDQLTIAKGGRPRSIVNL,seq_aeaf945ddc696d53,atp +fold5_WT_idx005650,test,O=C(O)CC(=O)C(=O)O,MARIPYKVAVIGTGRVGATFAYTMAVVPGIARMTLVDVVPGLAKGVMEDIKHAAAVFRRSITVEAFEDVSKVENADAIVITAGKPRKADMSRRDLANVNAQIIRDIGDKLRDRNPGALYVVVTNPVDVMTMVLDDVIGSKGTVIGTGTSLDTFRFRAAVSELLNVPIVAVDGYVVGEHGEEAFVAWSTVTIKGIHIDQYIKERNINISREQIEKYVKDVAASIIASQGATIWGPAATFQEIVVSHLANESKIIPISLPQNIEGVGRVAVSVPTIISGRLKPLVQLLNEEEQERLKRAAKAIRNVYESILT,seq_b0b7545af6706c03,atp +fold5_WT_idx005773,test,O=C(O)[C@H](O)[C@@H](O)CO,MSRNIGVIGLGAMGFGVAQSLLRAGFNVHACDLRPEVLQRFADAGGVPCASPAELGSRCDVVLTLVVNAQQTEAVLFGANGAAAAMQPGKLVIASATVPPGFAEALGRRLAEQGLLMLDAPVSGGAARAASGEMTMMTSGPAEAYSLAEDVLAAIAGKVYRLGAAHGAGSKVKIINQLLAGVHIAAAAEAMALGLREGVDPDALYDVITHSAGNSWMFENRVPHILKGDYTPLSAVDIFVKDLGMVLDTARHSKFPLPLSAAAHQMFMMASTAGHGGEDDSAVIKIFPGIELPGKAE,seq_0d83cf3ddd51d665,(r)-pantothenate +fold5_WT_idx005905,test,OCC1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O,MKVLLIEKPGVASVVEKEIPVPGEDQTLVKVLACGICGTDYKIFSGGTNANYPVVPGHEIVGVVERSGVFEKGQMVVIDPNRSCGKCDYCRKGMSQFCENLQATGVTEPGGFAEYVLVENSQVYPVRNVPAERAVFAEPLSCVLEGVKMVKHGFYDRILVVGAGSIGVIFGLIFKKIFPGAEIVLAEKDEKRAEYVVQTFGLKVDEPKGEYDLTVECSGTVEGFKTCFEHTGKGGMLLQFSVISKDKMVEISPFEIYRKEMKILGSYLNPFTMKEAVKIIESGEFPFEKLVTDRLDLEGVKEYLSSHKKALMKGIFS,seq_4dc2c0135fe4b4d1,mg2+ +fold5_MD_idx006083,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MEKFVLSLDEGTTSARAIIFDRESNIHGIGQYEFPQHYPRPGWVEHNPEEIWDAQLRAIKDAIQSARIEPNQIAAIGVTNQRETTLVWDKDGKPLYNAIVWQCRRTAEMVEEIKREYGTMIKEKTGLVPDAYFSASKLKWLLDNVPGLREKAEKGEVMFGTVDTFLIYRLTGEHVTDYSNASRTMLFNIKKLDWDDELLELFDIPESVLPEVRESSEVYGYTKKELLGAEIPVSGDAGDQQAALFGQAAFEAGMVKATYGTGSFILVNTDEMVLYSDNLLTTIAWGLNGRVSYALEGSIFVTGAAVQWLRDGIKIIKHASETEELATKLESNEGVYFVPAFVGLGAPYWDQFARGIIIGITRGTGREHLARATLEAIAYLTRDVVDEMEKLVQIKELRVDGGATANDFLMQFQADILNRKVIRPVVKETTALGAAYLAGLAVDYWADTREIAELWKAERIFEPKMDEKTRERLYKGWKEAVKRAMGWAKVVDSAKSN,seq_44ca176bd12851c9,atp +fold5_WT_idx006092,test,O=C(O)CO,MEITNVMEYEEIARQKLPKMVYDYYASGAEDQWTLKENRNAFSRILFRPRILIDVSKIDMTTSVLGFKISMPIMIAPTAMQKMAHPEGEYATARAASAAGTIMTLSSWATSSVEEVASTGPGIRFFQLYVYRDRNVVAQLVRRAERAGFKAIALTVDTPRLGRREADIKNRFTLPPFLTLKNFEGLDLGKMDKSDDSGLSSYVAGQIDRTLSWKDIKWLQTITSLPILVKGVLTAEDTRLAIQNGAAGIIVSNHGARQLDYVPATIMALEEVVKAAQGRVPVFLDGGVRRGTDVFKALALGASGIFIGRPVVFSLAAEGEAGIRKVLQMLRDEFELTMALSGCRSLREITRDHIVTDWDLPRPVASARL,seq_4f1502e54b0fd17e,atp +fold5_WT_idx006350,test,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MDKLFSMIEVEVNSQCNRTCWYCPNSVSKRKETGEMDPALYKTLMEQLSSLDFAGRISFHFYGEPLLCKNLDLFVGMTTEYIPRARPIIYTNGDFLTEKRLQTLTELGIQKFIVTQHAGAKHKFRGVYDQLAGADKEKVVYLDHSDLVLSNRGGILDNIPQASKANMSCMVPSNLAVVTVLGNVLPCFEDFNQKMVMGNIGEQHISDIWHNDKFTSFRKMLKEGHRGKSDLCKNCNNVSVQTEEQYDYVL,seq_daa861abb6b9073b,3-deoxy-d-manno-octulosonate +fold5_MD_idx006396,test,Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(O)O)O2)c(=O)nc1O,MAARRGALIVLEGVDRAGKSTQSRKLVEALCAAGHRAELLRFPERSTEIGKLLSSYLQKKSDVEDHSVHLLFSANRWEQVPLIKEKLSQGVTLVVDRYAFSGVAYTGAKENFSLDWCKQPDVGLPKPDLVLFLQLQLADAAKRGAFGHERYENGAFQERALRCFHQLMKDTTLNWKMVDASKSIEAVHEDIRVLSEDAIRTATEKPLGELWK,seq_0b241437ddbc6020,phosphate +fold5_WT_idx006495,test,CC(=O)N1c2ccc(O)cc2Oc2cc(O)ccc21,MGVPFFSSLRCMVDLGPCWAGGLTAEMKLLLALAGLLAILATPQPSEGAAPAVLGEVDTSLVLSSMEEAKQLVDKAYKERRESIKQRLRSGSASPMELLSYFKQPVAATRTAVRAADYLHVALDLLERKLRSLWRRPFNVTDVLTPAQLNVLSKSSGCAYQDVGVTCPEQDKYRTITGMCNNRRSPTLGASNRAFVRWLPAEYEDGFSLPYGWTPGVKRNGFPVALARAVSNEIVRFPTDQLTPDQERSLMFMQWGQLLDHDLDFTPEPAARASFVTGVNCETSCVQQPPCFPLKIPPNDPRIKNQADCIPFFRSCPACPGSNITIRNQINALTSFVDASMVYGSEEPLARNLRNMSNQLGLLAVNQRFQDNGRALLPFDNLHDDPCLLTNRSARIPCFLAGDTRSSEMPELTSMHTLLLREHNRLATELKSLNPRWDGERLYQEARKIVGAMVQIITYRDYLPLVLGPTAMRKYLPTYRSYNDSVDPRIANVFTNAFRYGHTLIQPFMFRLDNRYQPMEPNPRVPLSRVFFASWRVVLEGGIDPILRGLMATPAKLNRQNQIAVDEIRERLFEQVMRIGLDLPALNMQRSRDHGLPGYNAWRRFCGLPQPETVGQLGTVLRNLKLARKLMEQYGTPNNIDIWMGGVSEPLKRKGRVGPLLACIIGTQFRKLRDGDRFWWENEGVFSMQQRQALAQISLPRIICDNTGITTVSKNNIFMSNSYPRDFVNCSTLPALNLASWREAS,seq_48da005dbddcb2bf,p-nitrophenyl propionate +fold5_WT_idx006497,test,N[C@@H](Cc1ccc(O)cc1)C(=O)O,MTAPADTVHPAGQPDYVAQVATVPFRLGRPEELPGTLDELRAAVSARAGEAVRGLNRPGARTDLAALLAATERTRAALAPVGAGPVGDDPSESEANRDNDLAFGIVRTRGPVAELLVDAALAALAGILEVAVDRGSDLEDAAWQRFIGGFDALLGWLADPHSAPRPATVPGAGPAGPPVHQDALRRWVRGHHVFMVLAQGCALATACLRDSAARGDLPGAEASAAAAEALMRGCQGALLYAGDANREQYNEQIRPTLMPPVAPPKMSGLHWRDHEVLIKELAGSRDAWEWLSAQGSERPATFRAALAETYDSHIGVCGHFVGDQSPSLLAAQGSTRSAVGVIGQFRKIRLSALPEQPATQQGEPS,seq_e3da25aee1dd6abd,p-nitrophenyl butyrate +fold5_WT_idx006626,test,Oc1ccc(O)cc1,MADVVTEFGALTDYRKGGVEIIDDDPRNYVFSNVFEVAANAAPYERVAVGKNFEYVIESARAEGTSGWFSCAHDEFVLAMDGQIEVHLLKLDNSDAYVDPDSEGAVAIGEALPEGRKMGRIVLRRGHMALLPVGAAYRFYAEQPAAMLFQSIEGAVTVQKWGEICQTEAA,seq_2158e793dfa1a705,malonyl-coa +fold5_WT_idx006628,test,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1,MFFRVFLHFIRSHSATAVDFLPVMVHRLPVFKRYMGNTPQKKAVFGQCRGLPCVAPLLTTVEEAPRGISARVWGHFPKWLNGSLLRIGPGKFEFGKDKYNHWFDGMALLHQFRMAKGTVTYRSKFLQSDTYKANSAKNRIVISEFGTLALPDPCKNVFERFMSRFELPGKAAAMTDNTNVNYVRYKGDYYLCTETNFMNKVDIETLEKTEKVDWSKFIAVNGATAHPHYDLDGTAYNMGNSFGPYGFSYKVIRVPPEKVDLGETIHGVQVICSIASTEKGKPSYYHSFGMTRNYIIFIEQPLKMNLWKIATSKIRGKAFSDGISWEPQCNTRFHVVEKRTGQLLPGRYYSKPFVTFHQINAFEDQGCVIIDLCCQDNGRTLEVYQLQNLRKAGEGLDQVHNSAAKSFPRRFVLPLNVSLNAPEGDNLSPLSYTSASAVKQADGTIWCSHENLHQEDLEKEGGIEFPQIYYDRFSGKKYHFFYGCGFRHLVGDSLIKVDVVNKTLKVWREDGFYPSEPVFVPAPGTNEEDGGVILSVVITPNQNESNFILVLDAKNFEELGRAEVPVQMPYGFHGTFIPI,seq_3df5c10851ee604f,"2,5-dihydroxybenzoyl-coa" +fold5_WT_idx006793,test,O=C(O)c1ccc(O)cc1,MAVQAPSKTYGFQKAPIQLTFVVVGAGLGGVAASICLRLAGHRVILLEAATELGEVGAGIQIPPPSTKILKAIGVLDAVDKVSIHPHDILVKKYKGELLSTQNLVPYVSEKYDGMYLHIHRADYHKVLVDRAEELGVEIHTNSRVVDIDFEKATVTTATGKQYSGDVIVGYDGVRSQTRALLTGDSSGAYDTGDLAYRALIKVEDMKKVPGLEKFYANPNINFWWGPTMHIVMYFLHEGEICNVVALCPDTLPKGVLKQDASQEELLDLVKGWDQDLTTVFKLITSVSKWRLQDSRELKTWVNSKTGNFIILGDASHSTLPYLASGASQAVEDGAVLAGLFSKIESRDQIPQLLQMTENLRKWRSSQVVRGSHQCQDIYHLPDGELQEIRDSYLYDKQPELGCPNRFADPVFQDFLWGYNAFDEVERAWKEFKAGGNPTYTYPNLYKPKSSGEKDVSGGGAAATLAAGNTPAAPLSASG,seq_6cafe26db26bf469,co2+ +fold5_WT_idx006863,test,C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12,MLAAMGSLAAALWAVVHPRTLLLGTVAFLLAADFLKRRRPKNYPPGPWRLPFLGNFFLVDFEQSHLEVQLFVKKYGNLFSLELGDISAVLITGLPLIKEALIHMDQNFGNRPVTPMREHIFKKNGLIMSSGQAWKEQRRFTLTALRNFGLGKKSLEERIQEEAQHLTEAIKEENGQPFDPHFKINNAVSNIICSITFGERFEYQDSWFQQLLKLLDEVTYLEASKTCQLYNVFPWIMKFLPGPHQTLFSNWKKLKLFVSHMIDKHRKDWNPAETRDFIDAYLKEMSKHTGNPTSSFHEENLICSTLDLFFAGTETTSTTLRWALLYMALYPEIQEKVQAEIDRVIGQGQQPSTAARESMPYTNAVIHEVQRMGNIIPLNVPREVTVDTTLAGYHLPKGTMILTNLTALHRDPTEWATPDTFNPDHFLENGQFKKREAFMPFSIGKRACLGEQLARTELFIFFTSLMQKFTFRPPNNEKLSLKFRMGITISPVSHRLCAVPQV,seq_dbef019cc7b33033,p-nitrophenyl-alpha-d-glucoside +fold5_WT_idx006890,test,CC(O)C(O)C1CNc2[nH]c(=N)nc(O)c2N1,MEEKEILWNEAKAFIAACYQELGKEEEVKDRLADIKSEIDLTGSYVHTKEELEHGAKMAWRNSNRCIGRLFWNSLNVIDRRDVRTKEEVRDALFHHIETATNNGKIRPTITIFPPEEKGEKQVEIWNHQLIRYAGYESDGERIGDPASCSLTAACEELGWRGERTDFDLLPLIFRMKGDEQPVWYELPRSLVIEVPITHPDIEAFSDLELKWYGVPIISDMKLEVGGIHYNAAPFNGWYMGTEIGARNLADEKRYDKLKKVASVIGIAADYNTDLWKDQALVELNKAVLHSYKKQGVSIVDHHTAASQFKRFEEQEEEAGRKLTGDWTWLIPPISPAATHIFHRSYDNSIVKPNYFYQDKPYE,seq_5f261369c533f3f8,isomaltose +fold5_WT_idx006934,test,CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2,MTTETIQSNANLAPLPPHVPEHLVFDFDMYNPSNLSAGVQEAWAVLQESNVPDLVWTRCNGGHWIATRGQLIREAYEDYRHFSSECPFIPREAGEAYDFIPTSMDPPEQRQFRALANQVVGMPVVDKLENRIQELACSLIESLRPQGQCNFTEDYAEPFPIRIFMLLAGLPEEDIPHLKYLTDQMTRPDGSMTFAEAKEALYDYLIPIIEQRRQKPGTDAISIVANGQVNGRPITSDEAKRMCGLLLVGGLDTVVNFLSFSMEFLAKSPEHRQELIERPERIPAACEELLRRFSLVADGRILTSDYEFHGVQLKKGDQILLPQMLSGLDERENACPMHVDFSRQKVSHTTFGHGSHLCLGQHLARREIIVTLKEWLTRIPDFSIAPGAQIQHKSGIVSGVQALPLVWDPATTKAV,seq_444e81a39effe888,eriodictyol 7-o-beta-d-glucoside +fold5_WT_idx007012,test,O=C(O)CCC(=O)C(=O)O,MNPADLPDTLDVAPLTGETGEPCSFGILIKPCRAGRHIGELSVTWLRALVYSHQLVVLRGFDHFASSDSLTRYCATFGEIMMWPYGAVLELVEHANPDDHIFANSYVPLHWDGMYLDTVPEFQLFQCVHAAGDMQGGRTTFSSTNAALRIATPAVRELWARAHGRYQRSVELYSNTVEAPIIGIHPLREFPVIRFCEPPDENDATFLNPSSYSFGGINKDEEEMLLVSLMKTLRDPRVYYAHQWQTGDFVLSDNLSLLHGREQYTHHSGRHLRRVHIHGRPQIANHHLVRSE,seq_670976ad646d9450,"3,4-dinitrophenyl-beta-d-xylopyranoside" +fold5_WT_idx007058,test,O=C[O-],MKVVLVLYDAGKHAQDEERLYGCTENALGIRDWLEKQGHDVVVTSDKEGQNSVLEKNISDADVIISTPFHPAYITKERIDKAKKLKLLVVAGVGSDHIDLDYINQSGRDISVLEVTGSNVVSVAEHVVMTMLVLVRNFVPAHEQIISGGWNVAEIAKDSFDIEGKVIATIGAGRIGYRVLERLVAFNPKELLYYDYQSLSKEAEEKVGARRVHDIKELVAQADIVTINCPLHAGSKGLVNAELLKHFKKGAWLVNTARGAICVAEDVAAAVKSGQLRGYGGDVWFPQPAPKDHPWRSMANKYGAGNAMTPHYSGSVIDAQVRYAQGTKNILESFFTQKFDYRPQDIILLNGKYKTKSYGADK,seq_b9cb9df8035204ca,"1,4-beta-d-xylan" +fold5_WT_idx007078,test,CC(=O)C(=O)[O-],MAAVSGLVRRPLREVSGLLKRRFHWTAPAALQVTVRDAINQGMDEELERDEKVFLLGEEVAQYDGAYKVSRGLWKKYGDKRIIDTPISEMGFAGIAVGAAMAGLRPICEFMTFNFSMQAIDQVINSAAKTYYMSGGLQPVPIVFRGPNGASAGVAAQHSQCFAAWYGHCPGLKVVSPWNSEDAKGLIKSAIRDNNPVVVLENELMYGVPFEFPPEAQSKDFLIPIGKAKIERQGTHITVVSHSRPVGHCLEAAAVLSKEGVECEVINMRTIRPMDMETIEASVMKTNHLVTVEGGWPQFGVGAEICARIMEGPAFNFLDAPAVRVTGADVPMPYAKILEDNSIPQVKDIIFAIKKTLNI,seq_56769b5578058b86,12(13)-epome +fold5_WT_idx007129,test,C[C@H](O)C=O,MSVPVQHPMYIDGQFVTWRGDAWIDVVNPATEAVISRIPDGQAEDARKAIDAAERAQPEWEALPAIERASWLRKISAGIRERASEISALIVEEGGKIQQLAEVEVAFTADYIDYMAEWARRYEGEIIQSDRPGENILLFKRALGVTTGILPWNFPFFLIARKMAPALLTGNTIVIKPSEFTPNNAIAFAKIVDEIGLPRGVFNLVLGRGETVGQELAGNPKVAMVSMTGSVSAGEKIMATAAKNITKVCLELGGKAPAIVMDDADLELAVKAIVDSRVINSGQVCNCAERVYVQKGIYDQFVNRLGEAMQAVQFGNPAERNDIAMGPLINAAALERVEQKVARAVEEGARVAFGGKAVEGKGYYYPPTLLLDVRQEMSIMHEETFGPVLPVVAFDTLEDAISMANDSDYGLTSSIYTQNLNVAMKAIKGLKFGETYINRENFEAMQGFHAGWRKSGIGGADGKHGLHEYLQTQVVYLQS,seq_28b27cb7a219c2c3,mn2+ +fold5_WT_idx007131,test,CC(=O)C=O,MSEQIPKTQKAVVFDTNGGQLVYKDYPVPTPKPNELLIHVKYSGVCHTDLHAWKGDWPLATKLPLVGGHEGAGVVVGMGENVKGWKIGDFAGIKWLNGSCMSCEFCQQGAEPNCGEADLSGYTHDGSFEQYATADAVQAAKIPAGTDLANVAPILCAGVTVYKALKTADLAAGQWVAISGAGGGLGSLAVQYARAMGLRVVAIDGGDEKGEFVKSLGAEAYVDFTKDKDIVEAVKKATDGGPHGAINVSVSEKAIDQSVEYVRPLGKVVLVGLPAHAKVTAPVFDAVVKSIEIKGSYVGNRKDTAEAIDFFSRGLIKCPIKIVGLSDLPEVFKLMEEGKILGRYVLDTSK,seq_1359484f76b4ca59,phe-pro-ala +fold5_MD_idx007212,test,N=C(N)NCCC[C@H](N=C(O)[C@H](Cc1ccccc1)N=C(O)[C@@H]1CCCN1C(=O)[C@H](CO)N=C(O)[C@H](Cc1ccccc1)N=C(O)CN=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)C(=O)O,MAQACWGCYPWLVLICACAWGHPKSLNQREDVRNCSTSPPYLPVTAVNTTAQLTALREQMLTQNLSAYIIPDTDAHMSEYIGECDQRRAWITGFIGSAGIAVVTERKAALWTDSRYWTQAERQMDCNWELHKEVSTGHIVTWLLTEIPVGGRVGFDPFLFSIDSWESYDVALQDADRELVSITVNLVDLVWGSERPPLPNAPIYALQEAFAGSTWQEKVSNIRSQMQKHHERPTAVLLSALDETAWLFNLRSSDIPYNPFFYSYTLLTDSSIRLFANKSRFSSETLQYLNSSCNSSMCVQLEDYSQIRDSIQAYTSGDVKIWIGTRYTSYGLYEVIPKEKLVEDDYSPVMITKAVKNSREQALLKASHVRDAVAVIRYLAWLEKNVPTGTVDEFSGAKRVEEFRGEEEFFSGPSFETISASGLNAALAHYSPTKELHRKLSSDEMYLLDSGGQYWDGTTDITRTVHWGTPSAFQKEAYTRVLIGNIDLSRLVFPAATSGRVVEAFARKALWDVGLNYGLGTGHGIGNFLCVHEWPVGFQYGNIPMAEGMFTSIEPGYYQDGEFGIRLEDVALVVEAKTKYPGTYLTFEVVSLVPYDRKLIDVSLLSPEQLQYLNRYYQAIREKVGPELQRRGLLEELSWLQRHTEPLSARAAPTTSLGSLMTVSALAILGWSV,seq_5a60fbbf1219899a,ethyl 2-phenylacetate +fold5_WT_idx007234,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MPIATINPATGETVKTFTAATDDEVDAAIARAHRRFADYRQTSFAQRARWANATADLLEAEADQAAAMMTLEMGKTLAAAKAEALKCAKGFRYYAENAEALLADEPADAAKVGASAAYGRYQPLGVILAVMPWNFPLWQAVRFAAPALMAGNVGLLKHASNVPQCALYLADVIARGGFPDGCFQTLLVSSGAVEAILRDPRVAAATLTGSEPAGQSVGAIAGNEIKPTVLELGGSDPFIVMPSADLDAAVSTAVTGRVQNNGQSCIAAKRFIVHADIYDDFVDKFVARMAALRVGDPTDPDTDVGPLATEQGRNEVAKQVEDAAAAGAVIRCGGKRLDRPGWFYPPTVITDISKDMALYTEEVFGPVASVFRAANIDEAVEIANATTFGLGSNAWTRDETEQRRFIDDIVAGQVFINGMTVSYPELPFGGVKRSGYGRELSAHGIREFCNIKTVWIA,seq_c898453ebb6b5685,acetate +fold5_MD_idx007247,test,CSCC[C@H](N=C(O)[C@H](Cc1c[nH]c2ccccc12)N=C(O)CN=C(O)[C@H](Cc1ccc(O)cc1)N=C(O)[C@H](C)N=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](CC(C)C)N=C(O)[C@H](Cc1c[nH]c2ccccc12)N=C(O)[C@@H]1CCCN1C(=O)CN=C(O)[C@@H]1CCC(O)=N1)C(O)=N[C@@H](CC(=O)O)C(O)=N[C@@H](Cc1ccccc1)C(=N)O,MDARHQPWFLVFATFLLVSGLPAPEKFVKDIDGGIDQDIFDINQGLGLDLFEGDIKLEANGKNSIIGDHKRWPHTIPYVLEDSLEMNAKGVILNAFERYRLKTCIDFKPWSGEANYISVFKGSGCWSSVGNIHAGKQELSIGTNCDRIATVQHEFLHALGFWHEQSRADRDDYVIIVWDRIQPGYEHNFNIYNDSVSDSLNVPYDYTSVMHYSKTAFQNGTESTIVTRISEFEDVIGQRMDFSDYDLLKLNQLYNCTSSLSFMDSCDFELENICGMIQSSGDSADWQRVSQVLSGPESDHSKMGQCKDSGFFMHFNTSILNEGATAMLESRLLYPKRGFQCLEFYLYNSGSGNDQLNIYTREYTTGQQGGVLTLQRQIKEVPIGSWQLHYVTLQVTKKFRVVFEGLRGPGTSSGGLSIDDINLSETRCPHHIWHIQNFTQILGGQDTSVYSPPFYSSKGYAFQIYMDLRSSTNVGIYFHLISGANDDQLQWPCPWQQATMTLLDQNPDIRQRMFNQRSITTDPTMTSDNGSYFWDRPSKVGVTDVFPNGTQFSRGIGYGTTVFITRERLKSREFIKGDDIYILLTVEDISHLNSTSAVPDPVPTLAVHNACSEVVCQNGGICVVQDGRAECKCPAGEDWWYMGKRCEKRGSTRDTVIIAVSSTVTVFAVMLIITLVSVYCTRRKYRKKARANTAAMTLENQHAF,seq_ecf95a5fcc072ebf,l-glutamine +fold5_WT_idx007387,test,O[C@@H]1C(c2ccccc2)=CC=C[C@@H]1O,MKLTGEVALITGGASGLGRALVDRFVAEGARVAVLDKSAERLRELEVAHGGNAVGVVGDVRSLQDQKRAAERCLAAFGKIDTLIPNAGIWDYSTALADLPEDKIDAAFDDIFHVNVKGYIHAVKACLPALVSSRGSVVFTISNAGFYPNGGGPLYTATKHAVVGLVRQMAFELAPHVRVNGVAPGGMNTDLRGPSSLGLSEQSISSVPLADMLKSVLPIGRMPALEEYTGAYVFFATRGDSLPATGALLNYDGGMGVRGFLTAAGGADLPEKLNINREGQE,seq_ece49a94962f7630,ampicillin +fold5_MD_idx007409,test,N=C(O)N[C@@H](CC(=O)O)C(=O)O,MNYLFKNGRYMNEEGKIVATDLLVQDGKIAKVAENITADNAEVIDVNGKLIAPGLVDVHVHLREPGGEHKETIETGTLAAAKGGFTTICAMPATRPVPDCREHMEDLQNRIKEKAHVNVLPYGAITVRQAGSEMTDFETLKELGAFAFTDDGVGVQDASMMLAAMKRAAKLNMAVVAHCEENTLINKGCVHEGKFSEKHGLNGIPSVCESVHIARDILLAEAADCHYHVCHVSTKGSVRVIRDAKRAGIKVTAEVTPHHLVLCEDDIPSADPNFKMNPPLRGKEDHEALIEGLLDGTIDMIATDHAPHTAEEKAQGIERAPFGITGFETAFPLLYTNLVKKGIITLEQLIQFLTEKPADTFGLEAGRLKEGRTADITIIDLEQEEEIDPTTFLSKGKNTPFAGWKCQGWPVMTIVGGKIAWQKESALV,seq_f9f19db71bec982c,imipenem +fold5_WT_idx007425,test,CCCCC/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MIIKPRVRGFICVTAHPTGCEANVKKQIDYVTTEGPIANGPKRVLVIGASTGYGLAARITAAFGCGADTLGVFFERPGEEGKPGTSGWYNSAAFHKFAAQKGLYAKSINGDAFSDEIKQLTIDAIKQDLGQVDQVIYSLASPRRTHPKTGEVFNSALKPIGNAVNLRGLDTDKEVIKESVLQPATQSEIDSTVAVMGGEDWQMWIDALLDAGVLAEGAQTTAFTYLGEKITHDIYWNGSIGAAKKDLDQKVLAIRESLAAHGGGDARVSVLKAVVTQASSAIPMMPLYLSLLFKVMKEKGTHEGCIEQVYSLYKDSLCGDSPHMDQEGRLRADYKELDPEVQNQVQQLWDQVTNDNIYQLTDFVGYKSEFLNLFGFGIDGVDYDADVNPDVKIPNLIQG,seq_eb1a451527937238,imipenem +fold5_WT_idx007493,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MPKLIKERVPTPERPVEERIKDFKEVNLGYTFELAKKEAERCLQCPPEYAPCIKGCPVHINIPAFIAKIKEGDIKGALRIIWNDNTLPAITGRVCPQEDQCEGACVVGKVGDPVNIGKLERFVADYAREHGIEEELLREFTEKCDGSKGKVAVVGAGPAGLTCAGELAKMGYKVTIFEALHKPGGVLAYGIPEFRLPKEILDHELKKLKMLGVEIRTDHVVGKTVTLDELLQEYDAVFIGTGAGTPKLLNIPGILLDRIYSANEFLTRINLMKAYEFPEYDTPIAVGKKVIVIGAGNTAMDAARSALRLGAEVTIAYRRGREDMTAREEEIKHAEEEGVKFEFFLQPVEFIGDENGRVKAVKFERTKPLEERDSKGKRKIVGTGEYVTLEADTVIIAIGLEPNKIITEDGRLKTNPDGTIVVDENLMTSIPGVFAGGDAIRGEATVILAMGDGKRAAKAIDEYIRRKRGQNS,seq_6cfc7e5a275298fd,penicillin g +fold5_WT_idx007591,test,NCCCC[C@H](N)C(=O)O,MEPRVGNWKLFAVSVLFLTLYPGHAAGVSPKEHLAMCLKDDDYQVLLDTLENGLPPIDTSHHVVIVGAGIAGLTAAWLLEQAGHRVTILEASGRVGGRVETYRNEEENWYAELGAMRIPSSHKMVHWFAATLKVELNEFIMDDPDTFYFVNGVLAKTETVKNNPDILNYNVAVEEKGKSADQLLEEALKTVKDFVVENSCKDALVKYSGYSVKDYLVEEGLSSEAVRMIGDLLNEQSLMYTALSEMIYDQADVNDDVIYSEVTGGSDLLSTALGNDLKVTPILLNSKVKLIKQSEEGVTVSYETGQPSSLKAISADRVLVTTTTKAALFMDFDPTLPAKKMEALRAAHYDSSTKILLTFSERFWEKDGIKGGKSITDGPTRYIYYPTNNFPKNETIGILLASYTWSDDSLLFLGVSDEDLKEMALRDVAKIHGEHVKSLCTGVVVKKWSQDPHSLGAFALFTPYQHVEYAEELFKSEGRVHFAGEHTAFPHAWIETSMKSAIRAATNINQEAARTQHDEF,seq_2bfe98b3c63808b3,piperacillin +fold5_WT_idx007726,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MEILPIPAESFKVGFIGAGKMAESIARGVVASGVLPPNRICTAVHSNLNRRDVFESFGVNVFSTSEEVVKESDVVIFSVKPQVVKKAVTELKSKLSKNKILVSVAAGIKLNDLQEWSGQDRFIRVMPNTPAAVGEAASVMSLGTGATEEDGAIVAMLFGAVGKILKADEKMFDAVTGLSGSGPAYIFLAIEALADGGVAAGLPRELALSLASQTVSSWSCNDG,seq_9514edcc16846ef5,moxalactam +fold5_WT_idx007788,test,N=c1nc(O)c2c([nH]1)NCC(CN(C=O)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2,MKIAVIGQSLFGQEVYKELKNEGHMIVGVFTIPDKDGKVDPLAIEAEKDGVPVFKFPRWRLKGKAITEVVDQYKAVGAELNVLPFCSQFIPMEVIDHPKHGSIIYHPSLLPRHRGASAINWTLIHGDKKGGFTVFWADDGLDTGPILLQRECDVEPNDNVNSIYKRFLFPEGVKGMVEAVRLIATGKAPRIKQPEEGATYECIQKKENSKIDWNQPAEAIHNWIRGNDRVPGAWAEIDGKSVSFYGSTLLENDHFSSNGQPLEIPGASRAALVTKNGLVLFGNDGKMLLVKNLQFEDGKMIPGSQYFKAGVTSTVELSEDENRFAEQMRVVWKSILTNVEKIEDTTDFFKSGAASMDVVRLVEEVKLRAAQLQLQNEDVYMATSFQEFIQMCVRKLRGEDEEEEFNVDYVEKKLNNMTIHIPHQLFINGEFVDAEGGKTYKSINPTDGQAICDVSLAQISDVEKAVAAAKEAFEEGEWGKMNPRDRGKLLYKLADLMEQHQEELATIESIDSGAVYTLALKTHIGMSIQTFRYFAGWCDKIQGCTIPINQARPNRNLTFTKKEPIGVCGIVIPWNYPLMMLAWKTAACLAAGNTVVLKPAQVTPLTALKFAELTALAKFPKGVVNILPGSGSLVGQRLSDHPDVRKLGFTGSTEIGKHIMKSCAVSNVKKVSLELGGKSPLIIFNDCDLDKAVRMGMSSVFFNKGENCIAAGRLFIEESIHDIFLERVVSEIRKMKIGDPLDRSTDHGPQNHKAHLDKLVEYCEKGVKEGAKLVCGGKQVERPGFFFEPTVFTDVQDHMYIAVEESFGPVMIISKFSNGEVDKVLQRANATEFGLASGVFTRDISKALYVSEKLQAGTVFINTYNKTDVAAPFGGFKQSGFGKDLGQEALNEYLKTKCVTVEY,seq_b4ea21e1ab792d6d,zn2+ +fold5_WT_idx007866,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MAAILRKYIVVGGGVAGGYAAREFVKLGLQPGELTIFSKEAAAPYERPALSKAYLFPDAPARLPGFHVCVGSGGEKQLPDWYAEKGIELKLETEIVKADVENKTLTTNKGDIYEYGTLILATGSTFLNLADFKTPGADAKGIYYLRDIGDADKIVEAIKASKGDEAVVVGGGYIGLELAACLTMNKIKVNMVFPEPCLMPRLFTPELASFYERYYEGKGVNIIKGTTVTAFEKDDNGHVSKVLLKNGSSVNSTFVVVGVGARPLLAPLKGLIEEEKGGFKVDASFKTSNPNVYAVGDIATFPMKMYGDSRRVEHVDHARKSAMQAVQAIKAAEKGEVVDEYDYLPFFYSRSFNLSWQFYGDNVGETVLWGRNGAAASESKFGAYWVKDNKVMGAFLEGGSPDENKLIAKVAREQPTVNSTDELVSGGLGFASKI,seq_6e7e100fbfd06dc2,l-arginine +fold5_WT_idx007901,test,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MPHIDNDVKLDFKDVLLRPKRSTLKSRSEVDLTRSFSFRNSKQTYSGVPIIAANMDTVGTFEMAKVLCKFSLFTAVHKHYSLVQWQEFAGQNPDCLEHLAASSGTGSSDFEQLEQILEAIPQVKYICLDVANGYSEHFVEFVKDVRKRFPQHTIMAGNVVTGEMVEELILSGADIIKVGIGPGSVCTTRKKTGVGYPQLSAVMECADAAHGLKGHIISDGGCSCPGDVAKAFGAGADFVMLGGMLAGHSESGGELIERDGKKYKLFYGMSSEMAMKKYAGGVAEYRASEGKTVEVPFKGDVEHTIRDILGGIRSTCTYVGAAKLKELSRRTTFIRVTQQVNPIFSEAC,seq_fe4f64357200e822,n-formimino-l-glutamate +fold5_WT_idx007903,test,O=N[O-],MGAAGSSALARFVLLAQSRPGWLGVAALGLTAVALGAVAWRRAWPTRRRRLLQQVGTVAQLWIYPVKSCKGVPVSEAECTAMGLRSGNLRDRFWLVINQEGNMVTARQEPRLVLISLTCDGDTLTLSAAYTKDLLLPIKTPTTNAVHKCRVHGLEIEGRDCGEATAQWITSFLKSQPYRLVHFEPHMRPRRPHQIADLFRPKDQIAYSDTSPFLILSEASLADLNSRLEKKVKATNFRPNIVISGCDVYAEDSWDELLIGDVELKRVMACSRCILTTVDPDTGVMSRKEPLETLKSYRQCDPSERKLYGKSPLFGQYFVLENPGTIKVGDPVYLLGQ,seq_3159df18adf489c1,n(omega)-methyl-l-arginine +fold5_WT_idx007907,test,CN1C=CC(C2C=CN(C)C=C2)C=C1,MNKRIVTTALALATLLGVALLSGCQDVSTELKAPKYKTGIAETETKMSAFKGQFPQQYASYMKNNEDRIMTDYKGSVPYHKNDNVNPLPKGFKHAQPYLKNLWLGYPFMYEYNETRGHTYAIDDFLNIDRINRFAADGKGNLPATCWNCKTPKMMEWVSQYGDKFWSMDVNEFRAKDKINAHDETIGCANCHDPATMELRLYSEPLKDWLKRSGKDWQKMSRNEKRTLVCAQCHVEYYFTHKDNGPAAKPVFPWDNGFNPEDMYQYYKGHGAKGPDGKPGPFVDWVHAASKVPMIKMQHPEYETFQDGPHGAAGVSCADCHMQYVREDGKKISSHWMTSPMKDPEMRACRQCHADKTGEYLRQRVLYTQQKTFDQLLKAQEMSVKAHEAVRLANAYEGHRAANYEALMAEAREMVRKGQLFWDYVSAENSVGFHNPAKALDTLMTSMECSQKAVDLATEATDFGIAPALAGDIKKLVPPILTLSRKLQQDPEFLKQNPWTRLLPALPKAEQVWE,seq_8c81bbde6c95f2d5,l-arginine +fold5_WT_idx007912,test,[No],MNSEPVYPRFPFARPSGDEPPAEFHRLLRECPVSRVELWDGSHPWLVVKHKDVCEVLTDPRLSKVRQRDGFPEMSPGGKAAARNRPTFVDMDAPDHMHQRSMVSAFFNDEYVESRLPFIRDTVQHYLDRLIRAGKDGKEVDLVKHFALPIPSHIIYDILGIPIEDFEYLSGCDATRTNGSSTAAAAQAANKEILEYLERLVDKKTTNPSHDVISTLVIQQLKPGHIEKLDVVQIAFLLLVAGNATVVSMIALGVVTLLEHPDQLSRLLEDPSLSNLFVEELCRFHTASALATRRVATVDIELRGQKIRAGEGIIASNQAANRDPEVFPDPDTFDMFRKRGPEEALGFGYGDHRCIAEMLARAELETVFSTLFQTLPSLKLAIPKSEIQWTPPTRDVGIVGLPVTWDRD,seq_796c486ec0e44a71,1-(5'-phosphoribosyl)-5-formamido-4-imidazolecarboxamide +fold5_WT_idx007948,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MAHKIVIIGSGPAGHTAAIYAARANLNPVMYEGFMAGGIAAGGQLTTTTEVENFPGFPEGIDGTKLTQLFREQSIKYGTKIITQTITKVDFSSRPFKLWSDDELIEAQAVIIATGATAKRMNVIGEDIYWQRGISACAVCDGALPIYRNKELVVVGGGDSAVEEASHLTKFASKVYLVHRRDSLRASKIMQKRATTHPKIEIIWNSQVKEAKGDGKSLTSLTLENTTNGQKKELPVGGLFYAIGHKPNTDIFQGILDLDESGYIKTVPGSTKTNIEGIFAAGDVQDKIYRQAVSAAGSGCMAALDAERWLESREEE,seq_bc179d26d5832754,mg2+ +fold5_WT_idx007973,test,O=C1O[C@H]([C@@H](O)CO)C(=O)C1=O,MSGDATRTLGKGSQPPGPVPEGLIRIYSMRFCPYSHRTRLVLKAKDIRHEVVNINLRNKPEWYYTKHPFGHIPVLETSQCQLIYESVIACEYLDDAYPGRKLFPYDPYERARQKMLLELFCKVPHLTKECLVALRCGRECTNLKAALRQEFSNLEEILEYQNTTFFGGTCISMIDYLLWPWFERLDVYGILDCVSHTPALRLWISAMKWDPTVCALLMDKSIFQGFLNLYFQNNPNAFDFGLC,seq_44ab2f520f1e6fc8,adp +fold5_WT_idx007978,test,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MSGDATRTLGKGSQPPGPVPEGLIRIYSMRFCPYSHRTRLVLKAKDIRHEVVNINLRNKPEWYYTKHPFGHIPVLETSQCQLIYESVIACEYLDDAYPGRKLFPYDPYERARQKMLLELFCKVPHLTKECLVALRCGRECTNLKAALRQEFSNLEEILEYQNTTFFGGTCISMIDYLLWPWFERLDVYGILDCVSHTPALRLWISAMKWDPTVCALLMDKSIFQGFLNLYFQNNPNAFDFGLC,seq_44ab2f520f1e6fc8,2-hydroxy-datp +fold5_WT_idx007994,test,[O-][Cl+2]([O-])[O-],MSTDSDAETVDLADGVDHQVAMVMDLNKCIGCQTCTVACKSLWTEGGGRDYMYWNNVETKPGKGYPRNWEESGGGWKSSEHKERKPGQIPDKEDYGDAWEFNHEEIMYNGSDRPLRPDSDPEWGPNWDEDQGTGEYPNSYYFYLPRICNHCTHPSCVEACPRKAIYKREEDGIVLIDQERCRGYRYCVEGCPYKKVYYNATQKTSEKCIFCYPRIEGEGPDGKTFAPACAEDCPPQLRLVGFLDDEQGPIHKLVEEYEVALPLHPEYQTQPNVYYIPPFAPPQHSEDGESVDVDRIPRNYLEELFGERVHDALDTIEREREKVNRGGGSELLDMLTDTNPARKFRLEVFDDD,seq_0b3d9ca3d7f3f229,gtp +fold5_MD_idx008009,test,N=C(O)N=C1N=C(O)NC1(O)C(=O)O,MIALSQFNSLSKDEAAGLLAPCVALPAWGETLVSLRPFASRHALLQTAREAMANWGEDELNAALSAHPRIGEKPTGSQAHAALSRQEESSVDSENERLAQALREGNARYEARFGRVFLIRAKGRSGEEILQALTRRLQHTADEEVAEALAQLREITMLRLEGAIGE,seq_754f31e5145b45b2,ctp +fold5_WT_idx008032,test,C=Cc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[n-]2)c(C)c5C=C)C(C)=C4CCC(=O)O)C(CCC(=O)[O-])=C3C.[Zn+2],MPSDYAEIRNRVEHYFDRTATRAWARLTTADEKVSKVRQTVREGRDTMRAVMLSRLPDDLTGCRVMDAGCGTGLTTVELARRGADVVAVDISPQLIDIAKDRLPPELRGKVSFHVGDMADPALGQFDYVVAMDSLIYYRAPDIGRVLTELGKRTHSAIVFTVAPKTAFLMAFWWLGKLFPRSNRSPVMIPHALDKLQRHAGDSLIKIDRVARGFYISECLEYRP,seq_72a46cfb6b0fb818,gdp +fold5_WT_idx008055,test,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MAQFYSAKRRTTTRQIITVSVNDLDSFGQGVARHNGKTLFIPGLLPQENAEVTVTEDKKQYARAKVVRRLSDSPERETPRCPHFGVCGGCQQQHASVDLQQRSKSAALARLMKHDVSEVIADVPWGYRRRARLSLNYLPKTQQLQMGFRKAGSSDIVDVKQCPILAPQLEALLPKVRACLGSLQAMRHLGHVELVQATSGTLMILRHTAPLSSADREKLERFSHSEGLDLYLAPDSEILETVSGEMPWYDSNGLRLTFSPRDFIQVNAGVNQKMVARALEWLDVQPEDRVLDLFCGMGNFTLPLATQAASVVGVEGVPALVEKGQQNARLNGLQNVTFYHENLEEDVTKQPWAKNGFDKVLLDPARAGAAGVMQQIIKLEPIRIVYVSCNPATLARDSEALLKAGYTIARLAMLDMFPHTGHLESMVLFSRVK,seq_c96d766582e71409,2-oxohexanoate +fold5_WT_idx008112,test,CC1=CC(=O)c2ccccc2C1=O,MAALLGIVSPVTFTGKHPVNSRSRRRTVVKCSNERRILFNRIAPVYDNLNDLLSLGQHRIWKNMAVSWSGAKKGDYVLDLCCGSGDLAFLLSEKVGSTGKVMGLDFSSEQLAVAATRQSLKARSCYKCIEWIEGDAIDLPFDDCEFDAVTMGYGLRNVVDRLRAMKEMYRVLKPGSRVSILDFNKSNQSVTTFMQGWMIDNVVVPVATVYDLAKEYEYLKYSINGYLTGEELETLALEAGFSSACHYEISGGFMGNLVAMR,seq_9c35fdf52df7f3cf,l-tyrosine +fold5_WT_idx008133,test,N=C(N)NCCC[C@H](N)C(=O)O,MRHVQEARAVPAEHEARPAPVTMPANGSPYRLGAALLQSLAQEMNALAEQASALLSMPPESLSLDADAFAQIARRNVPRWHFAMLNDTERNTALMTALERGIPAGATVLDIGSGSGLLAMAAARAGAGRVFTCEMNPLLAEIARNVISAHGMSDVITVIGKPSTALDPVRDLGGPVDVLVSEIVDCGLIGEGLLPSVRHAREHLLKPDGIMLPSAARLHGRLVSSDEVLKLNQVTTAGGFDVSLMNTVATRGHFPVRLDTWPHRFLSEAAPLVEFDLARSALEPGERPLALTATADGEVQALAVWFELDMGSGITLSNPPDNPRSHWMQGWVPLDKPVPVKAGETLALRLGWSDFTLRVSI,seq_6999844ed25cc6be,phosphoenolpyruvate +fold5_WT_idx008173,test,O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MASIEKVANCIRCLAADIVQGGKSGHPGTPMGMAPMSAVLWTEVMKYNSQDPDWVDRDRFVMSNGHGCALQYALLHMAGYNLTMDDLKGFRQDGSRTPGHPERFVTPGVEVTTGPLGQGIANAVGLAIAEAHLAATFNRPGYNIVDHYTYVYCGDGCLMEGVCQEALSLAGHLALEKLIVIYDSNYISIDGSTSLSFTEQCHQKYVAMGFHVIEVKNGDTDYEGLRKALAEAKATKGKPKMIVQTTTIGFGSSKQGTEKVHGAPLGEEDIANIKAKFGRDPQKKYDVDDDVRAVFRMHIDKCSAEQKAWEELLAKYTAAFPAEGAAFVAQMRGELPSGWEAKLPTNSSAIATRKASENCLAVLFPAIPALMGGSADLTPSNLTRPASANLVDFSSSSKEGRYIRFGVREHAMCAILNGLDAHDGIIPFGGTFLNFIGYALGAVRLAAISHHRVIYVATHDSIGVGEDGPTHQPVELVAALRAMPNLQVIRPSDQTETSGAWAVALSSIHTPTVLCLSRQNTEPQSGSSIEGVRHGAYSVVDVPDLQLVIVASGSEVSLAVDAAKALSGELRVRVVSMPCQELFDAQPDTYRQAVLPAGVPVVSVEAYVSFGWEKYSHAHVGMSGFGASAPAGVLYKKFGITVEEVVRTGRELAKRFPDGTAPLKNSSFSKM,seq_5c6df34d2e567d83,1-(2-carboxyphenylamino)-1-deoxy-d-ribulose 5-phosphate +fold5_WT_idx008180,test,O=C[C@H](O)[C@H](O)COP(=O)(O)O,MSNSLEALKATGTVIVTDTGEFESIAKYKPQDATTNPSLILAVSKKPEYAALVDAAAKAATGANAKEKASNALDILLVEFGTKILEIVPGRVSTEVDARLSFDKDATIKKALHIIELYKQKGISKDRVLIKIASTWEGIQAAAELEAKHGIHCNLTLLFSFVQAVTAAEAKATLISPFVGRILDWYKKSTGKTYESSEDPGVHSVKSIYNYYKKFGYDTIVMGASFRNTGEIKELAGVDYLTVSPALLEELVNSTEAVPKKLEKSQATSLDLEKVSYINDEAKFRFELNEDQMATEKLSEGIRKFAADAVTMLEELEKRVA,seq_15587d3d93ac1e48,1-(2-carboxyphenylamino)-1-deoxy-d-ribulose 5-phosphate +fold5_WT_idx008185,test,CC(=O)C(=O)[O-],MATTAAAAAATLSAAATAKTGRKNHQRHHVLPARGRVGAAAVRCSAVSPVTPPSPAPPATPLRPWGPAEPRKGADILVEALERCGVSDVFAYPGGASMEIHQALTRSPVITNHLFRHEQGEAFAASGYARASGRVGVCVATSGPGATNLVSALADALLDSVPMVAITGQVPRRMIGTDAFQETPIVEVTRSITKHNYLVLDVEDIPRVIQEAFFLASSGRPGPVLVDIPKDIQQQMAVPVWDTSMNLPGYIARLPKPPATELLEQVLRLVGESRRPILYVGGGCSASGDELRRFVELTGIPVTTTLMGLGNFPSDDPLSLRMLGMHGTVYANYAVDKADLLLAFGVRFDDRVTGKIEAFASRAKIVHIDIDPAEIGKNKQPHVSICADVKLALQGLNALLDQSTTKTSSDFSAWHNELDQQKREFPLGYKTFGEEIPPQYAIQVLDELTKGEAIIATGVGQHQMWAAQYYTYKRPRQWLSSAGLGAMGFGLPAAAGASVANPGVTVVDIDGDGSFLMNIQELALIRIENLPVKVMVLNNQHLGMVVQWEDRFYKANRAHTYLGNPECESEIYPDFVTIAKGFNIPAVRVTKKSEVRAAIKKMLDTPGPYLLDIIVPHQEHVLPMIPSGGAFKDMILDGDGRTVY,seq_e3a5cbe5ebaf63d4,ctp +fold5_WT_idx008186,test,CC(=O)C(=O)[O-],MVHVKMKGSKMLFEALLKEGVDTIFGIPGGAIINVYDELCNYEDKINFYLFRHEQGATHAADGYARVTGKPGVVIVTSGPGATNTVTGIATAYMDSIPIVVITGQVPTSFIGTDAFQEVDVTGITMPITKHNHLVTSIEELPYAIKEMFYVATTGRPGPVLLDFPKDIQTAEGEFNYPDTVEIPGYKPTVKGHPKQIKKAVELLKESKRPVVIVGGGANLSGAMDLVNQFIDKFKVPAVSTLMGRGVNPSDEKLYYEGIGMHGTYYGNYAVANADLIIALGVRFSDRILGNPRTFAKNARIVHVDIDPAEIGKNVRVDVPIVGDLKSVLEEFLKYEIETDFSDWIEELQEIKKKYPLTYKRDGKLIKPQYVVEKVNEVFPDDTVVVADVGQNQMWVAQFYKFKHQRSFLCSGGLGTMGYALPAGIGAKIGAPDKEVVVFAGDGGFQMNIQELMTIKRYNLPVKIIVMDNKALGMVRQWQQLFFNCRYSATILSDNPDFAKIAEAVGIKAMRIEKPDQVDEAIEKLAKSKEPMLIHAVVDPAENVLPMVPPGGDVGTPLIEAPYDETFVERVLKVIEESRRGDER,seq_30ea76828e9653cd,phosphoenolpyruvate +fold5_WT_idx008283,test,CCCCCCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MQLVDRVRGAVTGMSRRLVVGAVGAALVSGLVGAVGGTATAGAFSRPGLPVEYLQVPSPSMGRDIKVQFQSGGANSPALYLLDGLRAQDDFSGWDINTPAFEWYDQSGLSVVMPVGGQSSFYSDWYQPACGKAGCQTYKWETFLTSELPGWLQANRHVKPTGSAVVGLSMAASSALTLAIYHPQQFVYAGAMSGLLDPSQAMGPTLIGLAMGDAGGYKASDMWGPKEDPAWQRNDPLLNVGKLIANNTRVWVYCGNGKPSDLGGNNLPAKFLEGFVRTSNIKFQDAYNAGGGHNGVFDFPDSGTHSWEYWGAQLNAMKPDLQRALGATPNTGPAPQGA,seq_9cb137f4583af595,"2,4-dimethylbenzaldehyde" +fold5_WT_idx008340,test,O=C(CO)COP(=O)(O)O,MDAEAEVVHPVGIEMVHRTRPEDAFPRNWVRLGRDRFAVEAVLPHDHPFFAPVGDDLHDPLLVAEAMRQAAMLAFHAGYGIPLGYHFLLTELDYVCHPEHLGVGGEPTEIGLEVFCSDLKWRAGLPAQGRVGWAVHRGDRLAATGVAATRFSTPKAYRRMRGDVPVEGISLPETAPVPASPAGRARVEDVVLSGTGREGVWELRVDTRHPTLFQRPNDHVPGMLLLEAARQAACLVAGPAGIVPVEARTRFHRYSEFGSPCWIGAVVQPGADEDTVTVRVTGHQDGETVFSTVLSGPRAHG,seq_bd5311f6c3ca32ed,mn2+ +fold5_WT_idx008436,test,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MSELTLRTIADEDDYESYMASAYSVFLRDPQKDEIEVNRKFTELDRMIGFHDGKKWVATTGAFSRHVVLPGGAVVPVAAVTAVTVSPTHRRRGLLTTMMRHQLADIRSRGESLAMLFASEALIYGRFGYGVATESAELSGQVRELAFRPTVDLGDGTLEEVSAETFLASAPAIYDAVIPGLPGQMSRTPEWWASWTLDSEELQKESGKVRFVLHYESDGTASGFAIYRPKPGWGDAGPNAELHVQEVLGTNPRSYARTWRYLLDMDLVRKIKYHGASVQEELRYLVANHPSLECVVSDAIQVRLVDIPRALAQRRYAADVDVVLEVTDDFLPENSGRYRLRGGLDHASCEITTDDADIALTVRDLGSVYMGGVSLQVLASAGLVTELRAGAVQRAATAFGWPVAPSAPDDF,seq_c1b80e9657a3f792,2-phospho-d-glycerate +fold5_MD_idx008544,test,[Fe+2],MTQKLAVVLFNLGGPDGPDAVRPFLFNLFRDPAIIGAPALIRYPLAALISTTREKSAKANYAIMGGGSPLLPETEKQARALEAALALAMPGVEAKCFIAMRYWHPLTDETARQVAAFAPDQVVLLPLYPQFSTTTTGSSLKAWKKTYKGSGVQTTVGCYPTEGGLIEAHARMIRESWEKAGSPTNIRLLFSAHGLPEKVILAGDPYQKQVEATAAAVAAHLPPQIEWTVCYQSRVGPLKWIGPSTDDEIRRAGGEDKGVMITPIAFVSEHVETLVELDHEYAELAEEVGAAPYLRVSALGTAPEFIDGLAKAVRDSVGKAPGTVSSACGWRCGADWSKCPSREGASA,seq_134faa8940114307,l-homocysteine +fold5_WT_idx008598,test,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MNYMMTDNEVFKEGLAGVPAAKSRVSHVDGTDGILEYRGIRIEELAKSSSFIEVAYLLIWGKLPTQAEIEEFEYEIRTHRRIKYHIRDMMKCFPETGHPMDALQTSAAALGLFYARRALDDPKYIRAAVVRLLAKIPTMVAAFHMIREGNDPIQPNDKLDYASNFLYMLTEKEPDPFAAKVFDVCLTLHAEHTMNASTFSARVTASTLTDPYAVVASAVGTLAGPLHGGANEEVLNMLEEIGSVENVRPYVEKCLANKQRIMGFGHRVYKVKDPRAIILQDLAEQLFAKMGHDEYYEIAVELEKVVEEYVGQKGIYPNVDFYSGLVYRKLDIPADLFTPLFAIARVAGWLAHWKEQLSVNKIYRPTQIYIGDHNLSYVPMTERVVSVARNEDPNAII,seq_7c9b6261ff3553ae,"(2s,3r)-3-hydroxybutane-1,2,3-tricarboxylate" +fold5_WT_idx008604,test,O=C(O)CC(=O)C(=O)O,MNYMMTDNEVFKEGLAGVPAAKSRVSHVDGTDGILEYRGIRIEELAKSSSFIEVAYLLIWGKLPTQAEIEEFEYEIRTHRRIKYHIRDMMKCFPETGHPMDALQTSAAALGLFYARRALDDPKYIRAAVVRLLAKIPTMVAAFHMIREGNDPIQPNDKLDYASNFLYMLTEKEPDPFAAKVFDVCLTLHAEHTMNASTFSARVTASTLTDPYAVVASAVGTLAGPLHGGANEEVLNMLEEIGSVENVRPYVEKCLANKQRIMGFGHRVYKVKDPRAIILQDLAEQLFAKMGHDEYYEIAVELEKVVEEYVGQKGIYPNVDFYSGLVYRKLDIPADLFTPLFAIARVAGWLAHWKEQLSVNKIYRPTQIYIGDHNLSYVPMTERVVSVARNEDPNAII,seq_7c9b6261ff3553ae,geranyl diphosphate +fold5_WT_idx008611,test,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MTDTTILQNNTHVIKPKKSVALSGVPAGNTALCTVGKSGNDLHYRGYDILDLAEHCEFEEVAHLLIHGKLPTRDELNAYKSKLKALRGLPANVRTVLEALPAASHPMDVMRTGVSALGCTLPEKEGHTVSGARDIADKLLASLSSILLYWYHYSHNGERIQPETDDDSIGGHFLHLLHGEKPTQSWEKAMHISLVLYAEHEFNASTFTSRVIAGTGSDVYSAIIGAIGALRGPKHGGANEVSLEIQQRYETPDEAEADIRKRVENKEVVIGFGHPVYTIADPRHQVIKRVAKQLSEEGGSLKMYHIADRLETVMWETKKMFPNLDWFSAVSYNMMGVPTEMFTPLFVIARVTGWAAHIIEQRQDNKIIRPSANYTGPEDRPFVSIDDRC,seq_4796163ba867bf60,mg2+ +fold5_WT_idx008614,test,CCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MTDTTILQNNTHVIKPKKSVALSGVPAGNTALCTVGKSGNDLHYRGYDILDLAEHCEFEEVAHLLIHGKLPTRDELNAYKSKLKALRGLPANVRTVLEALPAASHPMDVMRTGVSALGCTLPEKEGHTVSGARDIADKLLASLSSILLYWYHYSHNGERIQPETDDDSIGGHFLHLLHGEKPTQSWEKAMHISLVLYAEHEFNASTFTSRVIAGTGSDVYSAIIGAIGALRGPKHGGANEVSLEIQQRYETPDEAEADIRKRVENKEVVIGFGHPVYTIADPRHQVIKRVAKQLSEEGGSLKMYHIADRLETVMWETKKMFPNLDWFSAVSYNMMGVPTEMFTPLFVIARVTGWAAHIIEQRQDNKIIRPSANYTGPEDRPFVSIDDRC,seq_4796163ba867bf60,mg2+ +fold5_WT_idx008625,test,OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,MNRLRSPQFPSTRARLRSTAVCGTLLAAAAAPALAQSSAAGFPAPTPHTQQAYDPDSSFTMRWTRADVRQIKAQSHTATAADKNSLPAALTMPDIPADFPLINSNVWVWDTWPLSDVKADNLSYKGWEVIFSLTADPHAGYSFDDRHVHARIGFFYRRAGIPASQRPANGGWTYGGHLFPDGTSAKVFGTAPMTQNAEWSGSARLTNGNNLSLYYTALSFNRSAEGGQDITPPIAIITRTDGHIHADDTHVWFDGFDKHDALLEPDGKLYQSREQNTYYSFRDPFVFTDPANPGKTFMVFEGNTGGPRGARTCTEADLGYASNDPYKEDLNAVMNSGATYQKANVGLAVATNKQLTEWKFLPPLLSANCVNDQTERPQIYIKDGKYYLFTISHRPTYAAGVDGPDGVYGFVGNGIRSDFLPLNKGSGLVLGNPTDFDQPIGAPYALDPNQNPRAFQSYSHYVMPGGLVESFIDAVGPRRGGTLAPTVKLNIHGNSTDIDRTYGKGGLGGYGDISATRAAPGQGGANNGQ,seq_da3b5ea1369f75d7,2-dehydro-3-deoxy-d-arabino-heptonate 7-phosphate +fold5_MD_idx008690,test,O=C[C@H](O)COP(=O)(O)O,MRHPVVMGNWKLNGSKEMVVDLLNGLNAELEGVTGVDVAVAPPALFVDLAERTLTEAGSAIILGAQNTDLNNSGAFTGDMSPAMLKEFGATHIIIGHSERREYHAESDEFVAKKFAFLKENGLTPVLCIGESDAQNEAGETMAVCARQLDAVINTQGVEALEGAIIAYEPIWAIGTGKAATAEDAQRIHAQIRAHIAEKSEAVAKNVVIQYGGSVKPENAAAYFAQPDIDGALVGGASLDAKSFAAIAKAAAEAKA,seq_85cea152ac521637,n(omega)-(l-arginino)succinate +fold5_WT_idx008786,test,CN[C@H](CC(C)C)C(O)=N[C@H]1C(O)=N[C@@H](CC(=N)O)C(O)=N[C@H]2C(O)=N[C@H]3C(O)=N[C@H](C(O)=N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccc(cc2Cl)[C@H]1O,MRVLLSVCGTRGDVEIGVALADRLKALGVQTRMCAPPAAEERLAEVGVPHVPVGLPQHMMLQEGMPPPPPEEEQRLAAMTVEMQFDAVPGAAEGCAAVVAVGDLAAATGVRSVAEKLGLPFFYSVPSPVYLASPHLPPAYDEPTTPGVTDIRVLWEERAARFADRYGPTLNRRRAEIGLPPVEDVFGYGHGERPCWPADPVLAPLQPDVDAVQTGAWLLSDERPLPPELEAFLAAGSPPVHIGFGSSSGRGIADAAKVAVEAIRAQGRRVILSRGWTELVLPDDRDDCFAIDEVNFQALFRRVAAVIHHGSAGTEHVATRAGVPQLVIPRNTDQPYFAGRVAALGIGVAHDGPTPTFESLSAALTTVLAPETRARAEAVAGMVLTDGAAAAADLVLAAVGREKPAVPA,seq_a240d6158eaaf999,n(omega)-(l-arginino)succinate +fold5_WT_idx008801,test,O=P(O)(O)OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,MNSKPMLNAYPDSLGRNLGDIVTLLKTEALQNVFSSFYILPSLYHSDLDRGFSVIDYDLNEQLANREDLDRLKNMGIDLKLDFILNHASAQSPQFRDLVEKGEASAYRDFFIDWNHFWEGHGTMTEEGYIQPDESCLKQMFFRKPGLPILMVEFPDGKKVPYWNTFYQEVHGRQYLGQMDVNIQSPKVWEFYRETLEKIASYGAAIVRLDAFAYAPKTPGKKNFLNDPETWELLQKIHALAEPLGLTLLPEIHAAYDEKIYETLAEKGYATYDFFLPGLVIDAIENRRGTYLAAWAKEIVEKKISTVNMLGCHDGIPLLDLKGLLPEEEIQSLIERIVSRGGMVKNLHGQKNLYYQVNATYYSALGASDEKMLLARAIQMFMPGKPQVWYLDLFAGKNDHEAVRRAGESGHKEINRTNLSTDQITEGLKKDVVQKQLALIRMRNTHKAFSEGAEVAISGGERSLEIRWEYNSAFATLYVNFESGTYTIVESK,seq_3084fb73d645b947,"n6-(1,2-dicarboxyethyl)-amp" +fold5_WT_idx008843,test,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C,MDNQNGRISIALLPFLAHGHISPFFELAKQLAKRNCNVFLCSTPINLSSIKDKDSSASIKLVELHLPSSPDLPPHYHTTNGLPSHLMLPLRNAFETAGPTFSEILKTLNPDLLIYDFNPSWAPEIASSHNIPAVYFLTTAAASSSIGLHAFKNPGEKYPFPDFYDNSNITPEPPSADNMKLLHDFIACFERSCDIILIKSFRELEGKYIDLLSTLSDKTLVPVGPLVQDPMGHNEDPKTEQIINWLDKRAESTVVFVCFGSEYFLSNEELEEVAIGLEISTVNFIWAVRLIEGEKKGILPEGFVQRVGDRGLVVEGWAPQARILGHSSTGGFVSHCGWSSIAESMKFGVPVIAMARHLDQPLNGKLAAEVGVGMEVVRDENGKYKREGIAEVIRKVVVEKSGEVIRRKARELSEKMKEKGEQEIDRALEELVQICKKKKDEQ,seq_6962b90716feeb84,s-ribosyl-l-homocysteine +fold5_WT_idx008861,test,Oc1ccc(O)cc1,MIASSPIDAAALRASVAAALDPSTAVATLARFDTHAPRLLDALSTLYGDHADYVTWLPQWLSALGVVAQARPAALRHLDDSRAPGWFGQQDMLGYSAYVDRFAGTLRGVAERVPYLQELGVRYLHLLPFLRARAGDNDGGFAVSDYGQVEPALGSNDDLVALTARLRAANISLCADFVLNHTADDHAWAQAARAGDTRYLDYYHHFADRNAPDQYDTTLVQVFPQTAPGNFTWVDETRQWMWTTFYPYQWDLNWSNPAVFGEMALAMLELANLGVEAFRLDSTAYLWKRPGTNCMNQPEAHTILVALRAVADIVAPSVVMKAEAIVPMAELPPYFGSGVQRGHECHLAYHSTLMAAGWSALALQRGDILQDVIAHSPPLPPNCAWLSYVRCHDDIGWNVLQHEAAGTAAQPPFSLREVAQFYANAVPGSYARGESFQSSGDGVHGTNGMSAALVGVQAAHEHADAAAAARAVDRLVLLYAVSLAMPGVPLIYMGDELALPNDTAYLDDAQRRHEGRWLHRPAMAWELAAQRHDASTLAGTVYTRLRALIRLRAGLPALAATQSLGSVALGDARLFALTRGDSFLAVHNFSDVPLPVDLTQTGHALWAVLDTDGTGDAPEPHTELLLPAYGVRWLQRR,seq_5c9b263f3e51be63,l-cysteine +fold5_WT_idx008875,test,O=c1nc([O-])ccn1[C@@H]1O[C@H](COP(=O)([O-])OP(=O)(O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O.[Na+].[Na+],MFKISIILPTYNVEQYIARAIESCINQTFKDIEIIVVDDCGNDNSINIAKEYSKKDKRIKIIHNEKNLGLLRARYEGVKVANSPYIMFLDPDDYLELNACEECIKILDEQDEVDLVFFNAIVESNVISYKKFDFNSGFYSKKEFVKKIIAKKNLYWTMWGKLIRKKLYLEAFASLRLEKDVKINMAEDVLLYYPMLSQAQKIAYMNCNLYHYVPNNNSICNTKNEVLVKNNIQELQLVLNYLRQNYILNKYCSVLYVLIKYLLYIQIYKIKRTKLMVTLLAKINILTLKILFKYKKFLKQC,seq_9a7fe2667b7d9b14,l-alanine +fold5_WT_idx008993,test,O=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O,MIIQTPSRIHMGLIDLNGSIGRVDGGIGLALEEPNIKIEGKESDDISIEFDKKLIEKYGEDYIKSVRDRVYNTAIKVLDVIGGEGVDLKILSLFPAHSGLGSGTQLSLAVGKLISKIYNKEMNAYNIAKITGRGGTSGIGIGAFEYGGFLIDGGHSFGKGKDKEDFRPSSASKGVKPAPIIFRHDFDWETILIIPKGEHVYGKKEVDIFKKYCPVPLNEVEKICHLVLMKMMPAVVEKNLDDFGEVINKLQYLGFKKVELSLQSDIVKDLINELHKDVYAGLSSFGPTIYAFGDKKLIVEKANDIFDKYGVYGEIIITKANNVGHKIW,seq_5508ed63f2c5fb1b,d-glyceraldehyde 3-phosphate +fold5_WT_idx009052,test,CC(C)=CCOP(=O)(O)OP(=O)(O)O,MANRVSNDPDAVSQNEVQAAKRPDIAQNTDNVDSTPYRILTQFLTFPDEAQKGWWEDSGSLLSRLLQVARYDVHDQYATLLFLYKHLIPFMGPYPQRRRCVFEPYGAPIEYSINFQENKKEILRIVLDLVSIPYCTKDNPSHLDCVAAFESTLGQISPKVYNRDLYKHFADDLLPTKKDDEELTLHEMITDSNSLPAVALWGFVLEEGGDVTIKGYINPQPNAKAVGASPRERLNESLQKLDSMVDYSDSLKLVREYTMEGSWHTGDQLVSWDYGPPEVSRIKMYGAAPENVSPATIRDVWTLGGRVDKETSRKGLELAIKLWELIHMQMESPPMDRKREFLMHGMLWHYEVWPGAQYPVPKIYLPAAGTNDGRVAETISKFFYSLGWKERAESYPQMLKDIFPDVDLSQSSRLQTWISFSYTEQGGAYSTVYYQAATRSTEFLAE,seq_2de9ed9dc64b74d0,d-glucose +fold5_WT_idx009115,test,O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1,MAEVKLLGTWPSPFSYRVIWALKLKGIPYEYFEEDLSNKSPLLLQCNPVHKKIPVLIHGGKSICESIVILEYLEETWPQNPLMPDDPYERALARFWVKFLEEKGVAVWIMFFSSGEEKEKAVKDSLEMLKTIEEHALGKKKFFCGDKISLVDIAYGWMARWLEVLEEVAGVKLFEPQKFPRLHAWMKDFKDEPIIKENLPGHDEMLVYFKHKLQN,seq_1870272cb39a4975,trans-3-tetradecenoyl-coa +fold5_WT_idx009153,test,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MAEVKLLGTWPSPFSYRVIWALKLKGIPYEYFEEDLSNKSPLLLQCNPVHKKIPVLIHGGKSICESIVILEYLEETWPQNPLMPDDPYERALARFWVKFLEEKGVAVWIMFFSSGEEKEKAVKDSLEMLKTIEEHALGKKKFFCGDKISLVDIAYGWMARWLEVLEEVAGVKLFEPQKFPRLHAWMKDFKDEPIIKENLPGHDEMLVYFKHKLQN,seq_1870272cb39a4975,beta-d-glucose 1-phosphate +fold5_WT_idx009182,test,CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O,MASAILASLLHPSEVLALVQYKLSPKTQHDYSNDKTRQRLYHHLNMTSRSFSAVIQDLDEELKDAICLFYLVLRGLDTIEDDMTIDLDTKLPYLRTFHEIIYQKGWTFTKNGPNEKDRQLLVEFDAIIEGFLQLKPAYQTIIADITKRMGNGMAHYATAGIHVETNADYDEYCHYVAGLVGLGLSEMFSACGFESPLVAERKDLSNSMGLFLQKTNIARDYLEDLRDNRRFWPKEIWGQYAETMEDLVKPENKEKALQCLSHMIVNAMEHIRDVLEYLSMIKNPSCFKFCAIPQVMAMATLNLLHSNYKVFTHENIKIRKGETVWLMKESDSMDKVAAIFRLYARQINNKSNSLDPHFVDIGVICGEIEQICVGRFPGSTIEMKRMQAGVLGGKTGTVLAAAAAVAGAVVINNALA,seq_c1351b6af3dce7f6,chorismate +fold5_WT_idx009204,test,NCCCCNCCCN,MAELAKSAVLVSSCTDDLLGDAKQVVVGPNQEDLHSAEAVLNRYSTVGFQASNLARAFSICEMMLTPQSPSPSLMPTEGDQASESPVMVQPTLFVGVTANLFGTGCREAIRFLCTECVPLPNGVEPATPLDDMAGISCDGTGALKPSPCDSRALIHVLVVSGGAMEHDIRRACESYKLSRDGAEEEGEQFHHPVERDRSRSKGTDCHFGNVRYNSSGVASRNLFSCVMRCLVKRLAEAQRKEKANREAAPIPEAYYDVCSWAITPSTLWYMAGLWMADIFTEALQETGEVTDEKVASEEGLKRAKSTVLYWAARNGVPIFSPSLTDGDIMEFILTAGDTGVPLLQLDLVADIHRLNRLAMRSRRTGMMILGGGVVKHHVCNANLMRNGADYAVFLNNAQEFDGSDAGARPGEAVSWGKLRLDSTAVKVYSEVTIVFPLIVVHVFVAWVRMMRSKGKENIRS,seq_bbe6c168a1625914,"2',4'-dihydroxychalcone" +fold5_WT_idx009224,test,C=C(OP(=O)(O)O)C(=O)O,MAGFKGVKLALKSEERRETVVEVEGVRIGGGSKAVIAGPCSVESWEQVREAALAVKEAGAHMLRGGAFKPRTSPYSFQGLGLEGLKLLRRAGDEAGLPVVTEVLDPRHVETVSRYADMLQIGARNMQNFPLLREVGRSGKPVLLKRGFGNTVEELLAAAEYILLEGNWQVVLVERGIRTFEPSTRFTLDVAAVAVLKEATHLPVIVDPSHPAGRRSLVPALAKAGLAAGADGLIVEVHPNPEEALSDAKQQLTPGEFARLMGELRWHRLL,seq_106b26e6f9be0205,l-aspartate +fold5_WT_idx009255,test,Nc1c(O)nc(O)nc1NC[C@H](O)[C@H](O)[C@H](O)CO,MAGISQHGKAFIRPKAKAHLLIVEARFHDDLADALLDGATSALEEAGATYDVVTVPGSLEIPAVITFALDGAAEGGTNYDGFVALGTIIRGDTYHFDIVANESSRALMDMSVQDSVCIGNGILTTENDAQAWTRAKRSEGDKGGFAARAALTMIALKEQLGARS,seq_9922dc24b9d26f76,l-glutamate +fold5_WT_idx009257,test,N[C@@H](Cc1ccccc1O)C(=O)O,MSIGAEIDSLVPAPPGLNGTAAGYPAKTQKELSNGDFDAHDGLSLAQLTPYDVLTAALPLPAPASSTGFWWRETGPVMSKLLAKANYPLYTHYKYLMLYHTHILPLLGPRPPLENSTHPSPSNAPWRSFLTDDFTPLEPSWNVNGNSEAQSTIRLGIEPIGFEAGAAADPFNQAAVTQFMHSYEATEVGATLTLFEHFRNDMFVGPETYAALRAKIPEGEHTTQSFLAFDLDAGRVTTKAYFFPILMSLKTGQSTTKVVSDSILHLALKSEVWGVQTIAAMSVMEAWIGSYGGAAKTEMISVDCVNEADSRIKIYVRMPHTSLRKVKEAYCLGGRLTDENTKEGLKLLDELWRTVFGIDDEDAELPQNSHRTAGTIFNFELRPGKWFPEPKVYLPVRHYCESDMQIASRLQTFFGRLGWHNMEKDYCKHLEDLFPHHPLSSSTGTHTFLSFSYKKQKGVYMTMYYNLRVYST,seq_25ac3e62cec2644b,l-glutamate +fold5_WT_idx009431,test,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MIPVTATLIRHRLRHLRHRIRFKSTSVSPFHLPLNHPTYLIWSANTSLGKTLVSTGIAASFLLQQPSSSATKLLYLKPIQTGFPSDSDSRFVFSKLDSLSLRRQIPISISNSVLHSSLPAAKSLGLNVEVSESGMCSLNFRDEKTVTGAPELLCKTLYAWEAAISPHLAAERENATVEDSVVLQMIEKCLKEEMECGVKSEKSDLLCLVETAGGVASPGPSGTLQCDLYRPFRLPGILVGDGRLGGISGTIAAYESLKLRGYDIAAVVFEDHGLVNEVPLTSYLRNKVPVLVLPPVPKDPSDDLIEWFVESDGVFKALKETMVLANLERLERLNGMAKLAGEVFWWPFTQHKLVHQETVTVIDSRCGENFSIYKASDNSSLSQQFDACASWWTQGPDPTFQAELAREMGYTAARFGHVMFPENVYEPALKCAELLLDGVGKGWASRVYFSDNGSTAIEIALKMAFRKFCVDHNFCEATEEEKHIVVKVIALRGSYHGDTLGAMEAQAPSPYTGFLQQPWYTGRGLFLDPPTVFLSNGSWNISLPESFSEIAPEYGTFTSRDEIFDKSRDASTLARIYSAYLSKHLQEHSGVRQSAHVGALIIEPVIHGAGGMHMVDPLFQRVLVNECRNRKIPVIFDEVFTGFWRLGVETTTELLGCKPDIACFAKLLTGGMVPLAVTLATDAVFDSFSGDSKLKALLHGHSYSAHAMGCATAAKAIQWFKDPETNHNITSQGKTLRELWDEELVQQISSHSAVQRVVVIGTLFALELKADASNSGYASLYAKSLLIMLREDGIFTRPLGNVIYLMCGPCTSPEICRRLLTKLYKRLGEFNRT,seq_bbcbf42d1b5be8f3,atp +fold5_WT_idx009501,test,C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O,MNALPTSLLQRLLERPAPFALLYRPESNGPGLLDVIRGEALELHGLADLPLDEPGPGLPRHDLLALIPYRQIAERGFEALDDGTPLLALKVLEQELLPLEQALALLPNQALELSEEGFDLDDEAYAEVVGRVIADEIGRGEGANFVIKRRFQARIDGYATASALSFFRQLLLREKGAYWTFIVHTGERTLVGASPERHISVRDGLAVMNPISGTYRYPPAGPNLAEVMEFLDNRKEADELYMVVDEELKMMARICEDGGRVLGPYLKEMAHLAHTEYFIEGQTSRDVREVLRETLFAPTVTGSPLESACRVIRRYEPQGRGYYSGVAALIGGDGQGGRTLDSAILIRTAEIEGDGRLRIGVGSTIVRHSDPLGEAAESRAKASGLIAALKSQAPQRLGSHPHVVAALASRNAPIADFWLRGASERQQLQADLSGREVLIVDAEDTFTSMIAKQLKSLGLTVTVRGFQEPYSFDGYDLVIMGPGPGNPTEIGQPKIGHLHLAIRSLLSERRPFLAVCLSHQVLSLCLGLDLQRRQEPNQGVQKQIDLFGAAERVGFYNTFAARALQDRIEIPEVGPIEISRDRETGEVHALRGPRFASMQFHPESVLTREGPRIIADLLRHALVERRP,seq_6f42afaf8439cc3c,1-butanol +fold5_WT_idx009559,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MTNKVVILGSTNVDQFLTVERYAQPGETLHVEEAQKAFGGGKGANQAIATARMQADTTFITKIGTDGVADFILEDFKVAHIDTSYIIKTAEAKTGQAFITVNAEGQNTIYVYGGANMTMTPEDVINAKDAIINADFVVAQLEVPIPAIISAFEIAKAHGVTTVLNPAPAKALPNELLSLIDIIVPNETEAELLSGIKVTNEQSMKDNANYFLSIGIKTVLITLGKQGTYFATKNQSQHIEAYKVNAIDTTAAGDTFIGAFVSRLNKSQDNLADAIDFGNKASSLTVQKHGAQASIPLLEEVNQV,seq_0dc259724428f117,nadp+ +fold5_WT_idx009573,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MLIILTGLPGVGKSTFSKNLAKILSKNNIDVIVLGSDLIRESFPVWKEKYEEFIKKSTYRLIDSALKNYWVIVDDTNYYNSMRRDLINIAKKYNKNYAIIYLKASLDVLIRRNIERGEKIPNEVIKKMYEKFDEPGKKYKWDEPFLIIDTTKDIDFNEIAKKLIEKSKEIPKFYVLEENKNKNNNISDKIDKETRKIVSEYIKSKKLDKDKIKEVVELRKEFLKKIKKMEEVDADRVLKEFKDLLNSY,seq_2519e91ef2bb079d,benzaldehyde +fold5_WT_idx009584,test,O=C(CO)[C@@H](O)[C@H](O)CO,MAEHAPRRCCLGWDFSTQQVKVVAVDAELNVFYEESVHFDRDLPEFGTQGGVHVHKDGLTVTSPVLMWVQALDIILEKMKASGFDFSQVLALSGAGQQHGSIYWKAGAQQALTSLSPDLRLHQQLQDCFSISDCPVWMDSSTTAQCRQLEAAVGGAQALSCLTGSRAYERFTGNQIAKIYQQNPEAYSHTERISLVSSFAASLFLGSYSPIDYSDGSGMNLLQIQDKVWSQACLGACAPHLEEKLSPPVPSCSVVGAISSYYVQRYGFPPGCKVVAFTGDNPASLAGMRLEEGDIAVSLGTSDTLFLWLQEPMPALEGHIFCNPVDSQHYMALLCFKNGSLMREKIRNESVSRSWSDFSKALQSTEMGNGGNLGFYFDVMEITPEIIGRHRFNTENHKVAAFPGDVEVRALIEGQFMAKRIHAEGLGYRVMSKTKILATGGASHNREILQVLADVFDAPVYVIDTANSACVGSAYRAFHGLAGGTDVPFSEVVKLAPNPRLAATPSPGASQVYEALLPQYAKLEQRILSQTRGPPE,seq_fec7bc0ccc72d2eb,cyclohexanone +fold5_WT_idx009673,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c1,MTLAARLKQEFVSGWKPFEVVWLALFIIAQIWAYVQTPDSWLAMISGISGILCVVLVSKGKISNYFFGLIFAYTYFYVAWGSNFLGEMNTVLYVYLPSQFIGYFMWKANMQNSDGGESVIAKALTVKGWMTLIVVTTVGTLLFVQALQAAGGSSTGLDGLTTIITVAAQILMILRYREQWLLWIGLNILSIFLWAETPAIYLMYSAYLLNSLYGYYNWTKLVKRTN,seq_f50074b7206e1239,l-arabitol +fold5_WT_idx009779,test,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O,MNPLSYTDERLDKTLRQLKPLFMKAFSAHDDSDVEWILFAFAPGRVNFIGEHVDYMGGYVCPAAVGDGCHILVGRVKHITDHKLRFSTTRDEYFELGHLGEKDHNKAWTTFIRGATSIRLSHHGVKLGAEPLKGICMMILGTLEMGAGMSASASFGIALLNALSTTITGRYKNPQLTPGRRYAILPRESHDEMIDLVKQGRRIETEFCGVQVGIMDQFASAFSVSNKFMVLDCTALTHKLCDITPVTGDDACFLLIDSMIKHDLLGATSGTYNTVRSDQEQAQEKISKQILGGKPFTFTELVRDPHKYTTTGDAVHFIKSCQKQLTRGEFERGYYNVTEQIRTRDFIALTDASTGLTHEERFREAGRILNEAHEGMRTLMKITTAELDFIHETINQEPGVAGGRMMGGGFGGCIILLLKKNVVDSVVCRVREKFKARFGVENKVYPVVMGDGAFVVSLANKSGPDSNL,seq_e3e62fdac8cebd06,phenylglyoxal +fold5_WT_idx009805,test,O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1,PSKAFETLPNIYLVGPMGAGKTTVGRHLAELLGREFLDSDHEIERKTGATIPWIFEKEGEVGFRTRETVVLNELTSRKALVLATGGGAITQAPNREFLKQRGIVVYLYTPVELQLQRTYRDKNRPLLQVENPEQKLRDLLKIRDPLYREVAHYTIETNQGAARDLAQKILQLILSNKLK,seq_90de29954b5d643a,"9,10-phenanthrenequinone" +fold5_WT_idx009840,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MATTATCTRFTDDYQLFEELGKGAFSVVRRCVKKTSTQEYAAKIINTKKLSARDHQKLEREARICRLLKHPNIVRLHDSISEEGFHYLVFDLVTGGELFEDIVAREYYSEADASHCIHQILESVNHIHQHDIVHRDLKPENLLLASKCKGAAVKLADFGLAIEVQGEQQAWFGFAGTPGYLSPEVLRKDPYGKPVDIWACGVILYILLVGYPPFWDEDQHKLYQQIKAGAYDFPSPEWDTVTPEAKNLINQMLTINPAKRITADQALKHPWVCQRSTVASMMHRQETVECLRKFNARRKLKGAILTTMLVSRNFSAAKSLLNKKSDGGVKKRKSSSSVHLMPQSNNKNSLVSPAQEPAPLQTAMEPQTTVVHNATDGIKGSTESCNTTTEDEDLKGRVPEGRSSRDRTAPSAGMQPQPSLCSSAMRKQEIIKITEQLIEAINNGDFEAYTKICDPGLTSFEPEALGNLVEGMDFHKFYFENLLSKNSKPIHTTILNPHVHVIGEDAACIAYIRLTQYIDGQGRPRTSQSEETRVWHRRDGKWLNVHYHCSGAPAAPLQ,seq_aad084a6ce54915e,coniferyl aldehyde +fold5_WT_idx009914,test,N=C(O)CC[C@@H](N)C(=O)O,MAELKFKTKAQNLKNLQTKLKKAKVLPLVLTSLEELISNEDKVLQDIQTLKANRLIIRSSSLSEDSMKNSNAGAFLSLANIKADSKDELLKALYEVANSMPSKSDEILVQPMLENITLCGVGFSVDKDNFSPYFCLQYDENGSNSSITDGSSKSAKTYYHYRNYLEFKDIRLQKIIELIKELEVLYDCHFLDVEFAFAIQDDKEELFCLQVRPLVMHEKNNLFHSLPKEALYRFYKRFESLKESRSRVLGDKAIFGVMPDWNPAEIIGLRPKRLAFSLYKEIITDNIWAYQRDNYGYRDLRSHPLIHSFLGIPYVDVRLSFNSFIPKKLDENIAQKLVNFYLDKLNKNHELHDKIEFNIVYSCYDFNSSKKLEELLNHGFNENEIKRLEFSLLELTNKIINPRSGFYLKDIQKAYKLKERYDGIINSNFSLIDKIYWLIEECKRYGTLPFAGVARAAFVAMQLLNSLVEIDFITKEEKDDFLNSLNTVSKNLSKQTNHLNFHNKDQFLKDFGHLRAGTYNILSPRYDEDFELYFDADQKDSKVYLQDKAFVFSKEKTRALNALLKEHGLEINACEFFDFLKQAIEGRELVKFEFTRLLSKAIVYIEELGKYYDIEKEDLAHLDIKSILNLYSSLYSINPKEQFIEEINRNKKEYELTQAIKLPSLLCNADEIFSFYNHSIIPNFITQKSITAFTAKENDKDLEGKIVLIYAADPGYDYLFTKNIAGLITCYGGANSHMAIRASELGMPAVIGVGEENFEKYLKAKKINIECESEQIFCL,seq_4e8a4fc43444bd27,d-mannuronate +fold5_WT_idx010024,test,O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MDKINSRALYTPMHILTFQNALDIAEHFEGLGKVVQVEERTFPDGEVLVRVPEAGPVVVLVARLYPGVNDSVFKLFLALDALNDMGVGRVVVVAPYLPYARQDRRFRPGEPISAKALLKTLANLSVGALVAVDLHKPYIADYVPRVAVRNVYPAEEFAERLKGVDAVVSPDFGSLHRAEAVARILGVPYTYFEKYRDRETGAITLMPRRDLELRGARVAIVDDILSTGGTLVDACKAARTLGASEVYAAVTHCQLLKDAREKAKSCVDRLICTDSILNEFAEVKVGPLLRREVEKLL,seq_b442fd9d49590f6a,2-dehydro-d-gluconate +fold5_WT_idx010025,test,O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MDRPLLIFSGQSNRPLAQAIAEALGLPLGKSTTLRFANDNLFVRYEESLREGDVFIVQSFVPPVQDHLMELLMMVDAAKGASAARVTAVIPYFSYARSDKKDAPRISITARLIADLLQTAGADRVLTMTLHSPQVHGFFKIPVDHLSAEPVIANYFATRVDLENAVVVAPDAGDLKRASALARRLGLPLAFIDKERVSDTEVRVRMLVGEVEGKTALIVDDEISTAGSLVEAVEALMQAGAKEVYAAATHGVYVGPALDRIAKSPVKEVAATDTCPPKEGPKLRTLTVAPLFAEAIWRIHRGESVSSLFT,seq_a9b6e70dc97e476b,2-oxo-l-gulonate +fold5_WT_idx010054,test,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MNAIILAAGFGSRLMPLTKDQPKCMVEYKNKKIIDYEIEALKSAGINEIAVVGGYLNDVLKNYLNKYDIEHFFINSKYDKTNMVHTFFCAKDFMLKCIEEKQDLIISYADIVYFQDCVQKLINAKEELAIVVDKSWCKLWSKRFANPLEDAETLKMTNGYIIELGKKANAYDEIEAQYIGLFKFSYQFLSEVIAFYEMLDRDILYDNKNFENMYMTSFLQALIEKYNNAKAVEIDGNWCEIDFMSDLEVQIEK,seq_88b2d5e581368357,nadph +fold5_WT_idx010067,test,O=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c1,MGVMGGTFDPIHYGHLVAASEVADLFDLDEVVFVPSGQPWQKGRQVSAAEHRYLMTVIATASNPRFSVSRVDIDRGGPTYTKDTLADLHALHPDSELYFTTGADALASIMSWQGWEELFELARFVGVSRPGYELRNEHITSLLGQLAKDALTLVEIPALAISSTDCRQRAEQSRPLWYLMPDGVVQYVSKCRLYCGACDAGARSTTSLAAGNGL,seq_d629dc464543a0d7,phenylpyruvate +fold5_WT_idx010179,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MLESANQIIQTIEAAGGEAYIVGGAVRDMLLKREPGDYDLATSLLPEAVMHLFPVVIPTGLDHGTVTVVLDHVPFEVTTFRSESTYSDRRRPDEVTLGVSLEEDLTRRDFTINAMALKPTGLVDLFGGQADLATKVVRTVGRAEDRFDEDALRMIRAFRFMSQLEFTLDPETERAIENKKQHLSSVAVERIAIEFEKLLLGPGRKAALAAMRRTGIGHYMPHMNDVILHQLMLLPFNGVSPDDVWTLVLVAGLHPESLRAWKRSKKQEGRAKTFAPLVHEQTLSDWQRYRLSDEELDHLNQMTGYRHEGRASLPIRRLQDLTVNGRDMMDLGLRKHQIKEALHHLEQQVVHRQLDNEREILLKEVMNWKNQHGTGSSRH,seq_7a7b284d7483b481,3-dehydroquinate +fold5_WT_idx010229,test,C[C@@H]1N=C(O)N[C@@H]1CCCCCC(=O)O,MTQAATRPTNDAGQDGGNNSDILVVARQQVLQRGEGLNQDQVLAVLQLPDDRLEELLALAHEVRMRWCGPEVEVEGIISLKTGGCPEDCHFCSQSGLFASPVRSAWLDIPSLVEAAKQTAKSGATEFCIVAAVRGPDERLMAQVAAGIEAIRNEVEINIACSLGMLTAEQVDQLAARGVHRYNHNLETARSFFANVVTTHTWEERWQTLSMVRDAGMEVCCGGILGMGETLQQRAEFAAELAELGPDEVPLNFLNPRPGTPFADLEVMPVGDALKAVAAFRLALPRTMLRFAGGREITLGDLGAKRGILGGINAVIVGNYLTTLGRPAEADLELLDELQMPLKALNASL,seq_04359069b0bdd010,shikimate +fold5_WT_idx010488,test,CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCC,MKLRRTATYVTSLLAAVTLALTGASAAAAADAQAAGGYVALGDSYSSGVGAGSYDSGSGDCRRTPKAYPALWAAANSPASFDFVACSGAVTSDVLNKQMGPLNSSTSLVSLTIGGNDAGFADVMTTCVLQSEANCIARVNTAKAFVESTLPGRLDSVYSQVRAKAPSANVVVLGYPRFYKLNGTCVAGLTEGERTAINGAADLLNSVISKRAADHGYAYGDIAAAFTGHEICSGDSWLHSVKWTGINDSYHPTAAGQSGGYLPVLNSKA,seq_3309c7332b56ff48,(s)-malate +fold5_WT_idx010518,test,CC(=O)Oc1ccc2c(C)cc(=O)oc2c1,MILRILNLVMLAILARTTFAQLQQVTNFGPNPTNVGIYAYRPSGLPANPALIVAMHYCTGTAQAYYSGTRYATLANTYKFIVIYPNAPDSGGCWDVHTNATLTHDAGGDSLGIASAIRYAINTWGVDRNRVFATGTSSGAMMTNVLAGAYPDLIKAGAAFAGVPYGCFAGPGMWNSQCAQGQLTKTAQQWGDQVRSGYPGYTGSRPKMQIWHGTRDETLNYNNFDEAIKQWTNIFGYSTTATQVQQNSPLSGWTRSTYGPNFQAISAANVPHNIPVQENDVLNWFGITGGGPTTTTTTTGPTQPPTTTTPGGPLQTQWGQCGGIGWTGPTACQPPFTCQYTNDWYSQCR,seq_9c3318c59800ac77,d-galactose +fold5_WT_idx010640,test,CCCC(=O)Oc1ccc([N+](=O)[O-])cc1,MPSGENQFYVDKPSRGENYGAYVADELVEFTRKMFPLSYKKEDTFIAGLSMGGYGALINGLKYHETFSHIGAFSPGLMIDDIASRSELLSVTGWSMDFYGNSFGGIDTIKNSDKDYYYLIDQLLENKKEIPKIYLPIGTDDFLLESVRGFKSFVDKREVPLTYIEDDGGHEWDFWDKYVKNFLEWLPLEEKGNYLNSGNVAEHGFRDADAQKAQAALVAWFEETLKK,seq_0cb6cd020c95fc06,nad+ +fold5_WT_idx010724,test,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,MGFLRNRIVGITLAGAVALGSAGTGSAAMETAKKKEEPKVKNVIMMVMDGTSSSAPTLARWYKGEPLAMDQIVSGGVRTYSAESAITDSAPAATAMATGRKSNSSYIGVLPSKVNTPGVEKVREKDHYRPVANVLEGAKQKGKATGIIATSEIQHATPAGYSGHHKDRNNFEVLGEQQVYQNMDVVLGGGKESLQPGTKDKSREDGEDLVKVLKDKKYDFVETKDQLLKSKSKKIWGAFSQRDLAYDMDRRATHPEQPTIAEMTKKSIQTLSKDKDGFFLFVEGSKPDWAAHQNDPIGMISDVLAFDNAVKEALDFAKKDKHTMVIAVSDHGNSGISIGNSNTTKGYDTTPVSAYVDPLKKAKMTVEGATGKLKDDLSNIEEAAKLYGLDDLTPAEKEQLKSVKNKKEAASLFTKLLSNRANIGFTTGGHTGEDVFLYSYGPEKPQGLVENTDIAKTMAKAMGFNLDKLTNELFIEAKQAFKKAGASVTIDQKDPANPVLVAARKKAKAEMPVNKNIIRINGKEYELDSVIVESNGSFYVPKEAVQLFKKYAR,seq_4fed8ad0a08da007,"5beta-androstane-3beta,17beta-diol" +fold5_WT_idx010725,test,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,MPHQNRQGRWCRKGWAVVALTGSMSWMPLANAAEIKNVILMIGDGMGPQQVGMLETYANRAPDSIYQGRSTALYQLAKEGVVGASLTHPEDAVVVDSACSATQLSTGIFTGGEVIGIDSEGNRVETVLELAKRVGKATGLVSDTRLTHATPAAFAAHQPHRSLENAIAEDMLMTGPDVMLSGGLRHFVPYSVSEPGESAGSVETLMQGAWSPTSKRKDERNLLQEAADQGYGLAFTRDQMAALNGTKVLGLFANSGMADGISFRDSHDDPQRQQPTLHEMTQKALSMLEQDDDGFFLMVEGGQIDWAAHSNDAGTMLNELIKFDEAVQGVFDWARDRDDTIILVTADHETGAFGFSYSSANLPAAQKKSGPAFADQDYAPNFNFGDFSILDSLYEQKQTYYELLSDFEALPQGERTPARLMAAVNGNSDFQITEAQAAEVLANKPNPYHVDGHSYLGVSEVPAVHDFDAFFPYNDRGNLLARALATQQNTVWGTGTHTHTPVNVFAWGPANDILPVSSILHHSEIGQYLKTVVAK,seq_0e7d6f85d878716b,5beta-dihydrotestosterone +fold5_WT_idx010751,test,N[C@H](COP(=O)(O)O)Cc1cnc[nH]1,MKKLDYHFHSHFSADSEELPRKHVTEAIAHGLEEICFTEHRDFYFPGMDFSLNLPEYFQEINRLQAEFKDKIKIKIGLEMGIDLRFKSEINQFIDSAPFDFVIASVHEIGDIEVYDGTEFYLQKIKEEAQREYLLACLDVVQNFENYNSFGHLDYVARYGPYTDKSIKFAENREILFEILRALASKEKALEINTRLFDDPKTEQFYSDLLINFKKLGGKFITLGTDSHIAKRDWLSIHKARTLIKKAGFHELATFSGMKIDKNKKSIKE,seq_149449d0a1c56d2b,nad+ +fold5_WT_idx010802,test,O=C(O)C1(O)C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@H](O)COP(=O)(O)O)O1,MQQKLENIKFVITDVDGVLTDGQLHYDANGEAIKSFHVRDGLGIKMLMDADIQVAVLSGRDSPILRRRIADLGIKLFFLGKLEKETACFDLMKQAGVTAEQTAYIGDDSVDLPAFAACGTSFAVADAPIYVKNAVDHVLSTHGGKGAFREMSDMILQAQGKSSVFDTAQGFLKSVKSMGQ,seq_0a53934b096d842d,glyoxylate +fold5_WT_idx010811,test,Cc1cc(=O)oc2c(F)c(OP(=O)(O)O)c(F)cc12,MPPSPLDDRVVVALSRPVRPQDLNLCLDSSYLGSANPGSNSHPPVIATTVVSLKAANLTYMPSSSGSARSLNCGCSSASCCTVATYDKDNQAQTQAIAAGTTTTAIGTSTTCPANQMVNNNENTGSLSPSSGVGSPVSGTPKQLASIKIIYPNDLAKKMTKCSKSHLPSQGPVIIDCRPFMEYNKSHIQGAVHINCADKISRRRLQQGKITVLDLISCREGKDSFKRIFSKEIIVYDENTNEPSRVMPSQPLHIVLESLKREGKEPLVLKGGLSSFKQNHENLCDNSLQLQECREVGGGASAASSLLPQPIPTTPDIENAELTPILPFLFLGNEQDAQDLDTMQRLNIGYVINVTTHLPLYHYEKGLFNYKRLPATDSNKQNLRQYFEEAFEFIEEAHQCGKGLLIHCQAGVSRSATIVIAYLMKHTRMTMTDAYKFVKGKRPIISPNLNFMGQLLEFEEDLNNGVTPRILTPKLMGVETVV,seq_07e6efb399c7bb5c,nadh +fold5_WT_idx010869,test,N[C@H]1[C@H](O)[C@@H](COP(=O)(O)O)OC(O)[C@@H]1O,MLLSKKSEYKTLSTVEHPQYIVFCDFDETYFPHTIDEQKQQDIYELEDYLEQKSKDGELIIGWVTGSSIESILDKMGRGKFRYFPHFIASDLGTEITYFSEHNFGQQDNKWNSRINEGFSKEKVEKLVKQLHENHNILLNPQTQLGKSRYKHNFYYQEQDEINDKKNLLAIEKICEEYGVSVNINRCNPLAGDPEDSYDVDFIPIGTGKNEIVTFMLEKYNLNTERAIAFGDSGNDVRMLQTVGNGYLLKNATQEAKNLHNLITDSEYSKGITNTLKKLIGS,seq_8e05e6865f2072e5,nadph +fold5_WT_idx010919,test,O=[N+]([O-])c1ccc(OS(=O)(=O)O)cc1,MQKISIIFNLFLSLGCLAFTFNGSASETKNEWITLGTMAGPIPNAKHSQPANAMLVNGNTYVVDAGDGTAGQLAKVGLDIKNVDAVFLSHLHFDHTGGLPAILSLRWQTSARNELVVYGPPGTQQTVDGIFEYMTYGTLGHYGVPGQVPAPANTNIKVVEVEDGTQLKLPDFTVDVIRNSHYSWPKGSEEWKKFQALSFKFSLQDYTVVYTGDTGPSSAVEKLSSGVDLLVSEMMDIDHTVNMIKETNPQMPKGKFIGIHKHLSKHHLSPKQVGELAKAANVGSLVITHMAPGLDTQAEIDFYTKQVASEYKGPISVAQDLNRYELKR,seq_1c8c30c2b057a0b9,3-phosphohydroxypyruvate +fold5_WT_idx010927,test,CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl,MQPKIYWIDNLRGIACLMVVMIHTTTWYVTNAHSVSPVTWDIANVLNSASRVSVPLFFMISGYLFFGERSAQPRHFLRIGLCLIFYSAIALLYIALFTSINMELALKNLLQKPVFYHLWFFFAIAVIYLVSPLIQVKNVGGKMLLVLMAVIGIIANPNTVPQKIDGFEWLPINLYINGDTFYYILYGMLGRAIGMMDTQHKALSWVSAALFATGVFIISRGTLYELQWRGNFADTWYLYCGPMVFICAIALLTLVKNTLDTRTIRGLGLISRHSLGIYGFHALIIHALRTRGIELKNWPILDIIWIFCATLAASLLLSMLVQRIDRNRLVS,seq_9ea60071b4ea84cb,nad+ +fold5_WT_idx011003,test,NC1C(O)O[C@H](CO)C(O[C@@H]2O[C@H](CO)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@H](O)C2N)C1O,MRYLATAAVLAGAGLASAYSVPANLQQIYNKHKTGTCQNKLQDGFSDGISGPGTSAYCGDIQGAIFLHSSANGGQYDNMDIDCDGANNSGGDCANDPSGQSMTAFMDTVKQYGISDLDANIHPYVVFGNSGSSPTFDPQQYGMQPLSVMAVVCNNQLFYGVWGDTNGDIATGEASISLAKLCFPNDGITGDNGHDQDDVLYIGFTGQDTVPGASAAWTASDTSTFEESIKGLGDRLVAKLSA,seq_ab5fc15dcf41f1e0,d-mannitol +fold5_WT_idx011013,test,O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO,MLMKYAHHFHAYQPGDIVHVKDGDGSRPIEYEERRSPVAIRIRGEEVRGENWTRAMLYSYEHIADTLSRMEGVSIDIEPFTFLMLLRYRRRAFEDTVELLQRFDAVPTTPFHPIVPHLDEFEQRILARVSFDFYAPLIGKKPVIGYWLPEAVITRKTAEIVESSTDRRLVFLLDERQLLYDFPQAKHSCNRYSSSFVFGREWSLSDAFAFNTLDVPGLVERTLSYRDDHKENLGVPYLVFTASDLESLLGNPEQLDRFTAWMDGLKGRGVERVSAMEFVAKKLSGEFRRLDGECSFEMPVKDYSSWSDYFDLSLDGKTSDSRWLGYRRADGRVFAREARGKGISQLWKVAFTRLFEELNRTVRLGVLKGLAELNALSEEFLVRYARVFFRDYYDHFGLETSMDYVLEPANGDEKALRLGRIYYLMLLANHSCPRFWENLDTRVAFGNISTMAKALIELMRYFDGSELQGFFIEAYLKLLNFDKLYHLWNLSAMPPLEGWETSWRAWEEALKPEVPNSGYNVVTRAALYVGKRDLRGELRNLIGHYNLDWAVADTGHIPGEVHGDWENREWCEHRL,seq_1e7ad521833b79b1,l-mandelate +fold5_WT_idx011031,test,COc1cc2c(=O)c(-c3cc4c(cc3OC)OCO4)coc2cc1O[C@@H]1O[C@@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,MHAMTFKAILLLGLLALVSTSASIAFAKEVRATITEVPPFNRNSFPSDFIFGTAASSYQYEGEGRVPSIWDNFTHQYPEKIADGSNGDVAVDQFHHYKEDVAIMKYMNLDAYRLSISWPRILPTGRASGGINSTGVDYYNRLINELLANDITPFVTIFHWDLPQALEDEYGGFLNHTIVNDFRDYADLCFNLFGDRVKHWITVNEPSIFTMNGYAYGIFAPGRCSPSYNPTCTGGDAGTEPDLVAHNLILSHAATVQVYKKKYQEHQNGIIGISLQIIWAVPLSNSTSDQKAAQRYLDFTGGWFLDPLTAGQYPESMQYLVGDRLPKFTTDEAKLVKGSFDFVGINYYTSSYLTSSDASTCCPPSYLTDSQVTFSSQRNGVFIGPVTPSGWMCIYPKGLRDLLLYIKEKYNNPLVYITENGMDELDDPSQSLEESLIDTYRIDSYYRHLFYVRSAIGSGANVKGFFAWSLLDNFEWNEGFTSRFGLNFVNYTTLTRYHKLSATWFKYFLARDQEIAKLDISAPKARWSSSTMIKEEKRKPKWAIQAF,seq_a171d2329acb0ebe,benzyl alcohol +fold5_WT_idx011041,test,Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)ccc12,MSWQKCSSGGSCTTVQGEVVIDSNWRWVHDKNGYTNCYTGNEWNTTICSDAKSCAANCALDGADYSGTYGVTTSGNALTLKFVTKGSYSTNIGSRLYMMASSTKYQMFTLLGNEFTFDVDVSKLGCGLNGALYFVAMDEDGGMSKYSANKAGAKYGTGYCDAQCPRDLKFINGQANSAQWTPSSNDQNAGVGQYGSCCAEMDIWYANSISAAVTPHPCETVEQHQCEGDSCGGTYSGDRYGGDCDPDGCDFNAYRQGVKDFYGPSMTVDTTKKFTVVTQFIKGSDGELSEIKRFYVQDGKVIENANSTIPNNPGNSITPDFCKAQKVAFGDRDVFNEKGGFPQFSKAVQTPMVLVMSLWDDHYANMLWLDSTYPVDADPSEPGKARGTCDTSSGVPKDVEANQASNQVIYSNIKFGPIGSTFKQS,seq_d71eec3194b7aad5,"2,4-hexadienal" +fold5_WT_idx011198,test,O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,MDSNGYLVVGVVAFALPCSFRVSLTDSVPLFSPVHDAASLTRNSFPAGFIFGAGSSAYQFEGAAKEGGRGPSIWDTFTHNHPEKIRDGANGDVAVDQYHRYKEDVKIMKDMNLDSYRFSISWPRILPKGKLSGGVNQEGINYYNNLINELLANGVLPYATLFHWDLPQALEDEYGGFLSSHIVDDFQDYADLCFKEFGDRVKFWTTLNEPWLFSQGGYATGATAPGRCTGPQCLGGDAGTEPYIVTHNQILAHAAAVHVYKTKYQAHQKGKIGITLVSNWFIPLAENSTSDIKAARRAIDFQYGWYMEPLTKGEYPKNMRALVGSRLPKFTKWQAKLVNGSFDFIGLNYYSSGYINGVPPSNDKPNFLTDSRTNTSFERNGRPLGLRAASVWIYFYPRGLLDLLLYTKEKYNNPLIYITENGMNEFNDPTLSVEEALMDIYRIDYYYRHFFYLRSAIKAGANVKGFFAWSFLDCNEWFAGFTVRFGLNFVDYKDGLKRYPKLFAQWYKNFLKRN,seq_6df4cc969372be91,d-sorbose +fold5_WT_idx011243,test,OC[C@H]1O[C@@](CO)(OC[C@@]2(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O,MISPLLKTLPLLAAVYAAELDLPNLSALNKRQDNSSASTECSLDQTVAPGNLTLCGNATLFTTFRPKARFIAPEGWMNDPMGLYQRADGSIHAGYQSHPKHIQWGNISQGAAYSSDFTSWTDFNGSEGYKTIWPSQIYDIRGVFDGSIIKEGIDGYPTILYTSTSFGPLGATLNEAEGTETQSLAYTTDDGASWIKLGYGAGQNPVIYEWPETNLTGFRDPYVFQSPRLEALLANTTSITNATGDHFATISGGVHGDGARLFLYRQHTTGEFIKWTYLGPLVTTGYKESYGEWSGNYGINFETAGVTRLNPAGAAWDNGSDTTAVDFVTFGTEQGRADHQNHWPLWAAVDYEVRDNGSIEAVIAYSGVQDWGRSYAYASFPVEGYRQVSVGWIYEDDDNVILAKQFGYQGAFTLFRDLFVKVVENVSPSTPGLFEQASWSTKNSTDGMSVTVTTLGQRVVPETLAAYKGNSTVSTLAPVMLNESAAAYTPFSSQPTDRFYALTGSFEFGLNTTAKAGFRVLASEEEYTDIWFDPASENLTVVRTASSLIKSFGNDTELAKVKLYEIVGAESKTLNLTVFVDGSVIEIYANDEVALSTRAYPWLANSTGAGLLADGTTAGDVVGVSGLELWDGLVDAWPARPANTSQGLVWDGPTAAMYGLFAGY,seq_3166ea6f1ccda147,pyruvate +fold5_WT_idx011284,test,O=[N+]([O-])c1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1,MAANDLAPLITHLYTADPSAHSFNGKLYVYPSHDRETEIEDNDNGDQYDMNDYHVFSMEEMGGPVTDHGVALKAEDIPWVSKQLWAPDAAEKDGKFYLYFPARDKDGVFRIGVASSDKPEGPFTPEPEPIKGSYSIDPASFVDTDGQAYLYFGGIWGGQLQCWRSGKYDASAYTSMENSGDEDAIQPRVAKLTNDMKEFDGPIRNLAILDEHGQPLKAHDHDRRFFEAAWMHKYNGKYYFSYSTGDTHFLCYAIGDHPLGPFTYAGRILEPVVGWTTHHSIAEFKGKWYLFHHDASLSKGVNHLRCVKVREIFYDKDGKITLTPQ,seq_581e31d20b90ac96,guaiacol +fold5_WT_idx011307,test,OC[C@H]1O[C@@H](OC2[C@@H](CO)O[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,ASSFEWFGSNESGAEFGSGNIPGVEGTDYTFPNTTAIQILIDAGMNIFRVPFLMERMIPTEMTGSLDTAYFEGYSEVINYITGKGAHAVVDPHNFGRYYGTPISSTSDFQTFWSTLASQFKSNDLVIFDTNNEYHDMDESVVVALNQAAIDGIRDAGATTQYIFVEGNAYSGAWTWTTYNTAMVNLTDPSDLIVYEMHQYLDSDGSGTSDQCVSSTVGQERVVDATTWLQSNGKLGILGEFAGGANSVCEEAVEGMLDYLAENSDVWLGASWWSAGPWWQDYIYSMEPPNGIAYESYLSILETYF,seq_38589386c1334016,h2o2 +fold5_WT_idx011331,test,CC(O)=N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O,MKVRAIKSFLATTMAMTFLVSMGQGSILTKANTINNMKYVTEAFGAIPTEEQVSYQKEELTAFIHFGVNTFTGREWGDGTENPEIFNPTNLDADQWVKTLADAGFGRVILTAKHHDGFCLWDSAYTKHDVASSPWKNGKGDVVKEVSEACAKYNIKFGVYLSPWDQNSEHYGEGNGGDYNEFYMNQLRELLTNYGPIAEVWMDGAKGSNVKQEYNFEEWFALIKELQPECLIFSPQGPDIRWIGNEKGYAGEPCWSTIDIEKMKERENPTYLNNGEEGGSDWVVGESDVSIRPGWFYHESQDNEVKSLEKMMDIYFKSIGRNSVLLLNVPPNKEGKLHENDVNRLKEFGETIKELFNDDLALNKEVIVDSFANRDETYGANKIVDGDYDTYWAPDNSSKTGTIEIDLGGSKEFDVISLQEYIPLGQRVSSFNIEVLQGENWNKVYEGKTIGYKRLIRISPTKGEKIRINITGSLEVPLINNVGVYKQPISIELPSGPPAGLKVLNDDNKGNELEQFNFSDGWVYETIHGENDLGGDAHYTSKTNATVNIKFNGTKFFLSGTKDSGHGIMEISIDGENPVEVDLYSPNRKCKEIVFESEDLSDGEHEVTVKCTGRKNSSSRGTAAHIDGAYVLDNGGKGMVEFEKVGYEVSENIGTATFKVIRKGGSNGKLEVNYDTLAGTALNGVDYQTWSGTLAFNEGETEKTFDITIIDDKEKEEPKEFYLKLSDPIGGILGFNSRATVTINDDEQIKIETKDTGDGLHQFNFSGGWNKETDGAWTNNMNSTFSIKFRGKQISLIGAKDPNHGIYEISIDGGEFVEVDAYAESRVTNQVIYESEVLTSGEHILNFRLKGENPHGGRADGQLNYALVDTSEDNLVEPEMPTTDLNKDGKVDIGDLSLASKHYGENIKEYDINGDGVIDEFELNSITNDILK,seq_2a512ed3de5acdb8,reactive blue 5 +fold5_WT_idx011344,test,O=[N+]([O-])c1ccc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)cc1,MSKSIARMTIDPQYQLADVDPRLFGSFIEHLGRAVYGGIYEPDHPSADEMGFRQDVLELVRELQVPIVRYPGGNFVSGYRWEDGVGPLASRPAQLDLAWRSLEPNRVGVNEFVEWAKRANSEVMMAVNLGTRGIDEAKQIVEYCNHPGGSYWSDLRKSHGYEQPHGIKVWCLGNEMDGPWQIGHKTAEEYGRIAEEAAKVMKWVDPSIELVACGSSGSKMPTFPDWERIVLEHTYDHVEYISMHSYYGNRENDLATYLAQSLDMDHFIRSVIATCDYVKAKKRSKKTINISFDEWNVWFHSNEADKQVAPWQVGPPLLEDVYTFEDALVVGCLLITLLRHADRVKMACLAQLVNVIAPIMTENGGVSWKQTIYYPFLHASRYGRGKVMHCSLQSPKYDCKEFTDVPLVESVAVWNQDIAELTIFAVNRSQDGGIELECDIRGFAQASVIEHTVLVHSDLKAANTKEEPQEVIPQHAQGAKVDGGLLFAPLPKLSWNVIRLRV,seq_9b4d84e9928f4158,h2o2 +fold5_WT_idx011378,test,OC[C@@H]1OC=C(O)[C@H](O)[C@H]1O,MPYLKRVLLLLVTGLFMSLFAVTATASAQTGGSFFDPFNGYNSGFWQKADGYSNGNMFNCTWRANNVSMTSLGEMRLALTSPAYNKFDCGENRSVQTYGYGLYEVRMKPAKNTGIVSSFFTYTGPTDGTPWDEIDIEFLGKDTTKVQFNYYTNGAGNHEKIVDLGFDAANAYHTYAFDWQPNSIKWYVDGQLKHTATNQIPTTPGKIMMNLWNGTGVDEWLGSYNGVNPLYAHYDWVRYTKK,seq_56b3f2b328c4f3d1,guaiacol +fold5_WT_idx011399,test,OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,MRIVNKKIIFFGDFGIDDAVALIYANKTCKLDILGIVAEYGNVSRDIVTENVYFLERYYATQVKIIEGASRPMTAEEPLFFPEIHGDHGLGPIIPPEMRICKRENFCELIKLIEPCPEDIIIVATGRLTTLATLFLLYPNIMDRICSYYIMGGAFLFPGNVTPVSEANFYGDPIAVNIVMKYAKNASIYPLNVTQGALITPEMANIIDKQGTGQAKLIKPMIDFYYENFYKKEYPGIGGSPIHDLLPFISFINDSIFEYKKSAVWISTTNDVTRGQSVADFRKIAEPTRFDDRPIQRIAVGFNYAAFKEEFMRTILKPDCP,seq_9af7581181ea80e6,3-methylcatechol +fold5_WT_idx011527,test,N=C(N)NCCC[C@H](N=C(O)[C@H](Cc1ccccc1)N=C(O)[C@@H]1CCCN1C(=O)[C@H](CO)N=C(O)[C@H](Cc1ccccc1)N=C(O)CN=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)C(=O)O,MSDLLSVFLHLLLLFKLVAPVTFRHHRYDDLVRTLYKVQNECPGITRVYSIGRSVEGRHLYVLEFSDHPGIHEPLEPEVKYVGNMHGNEALGRELMLQLSEFLCEEFRNRNQRIVQLIQDTRIHILPSMNPDGYEVAAAQGPNKPGYLVGRNNANGVDLNRNFPDLNTYIYYNEKYGGPNHHLPLPDNWKSQVEPETRAVIRWMHSFNFVLSANLHGGAVVANYPYDKSFEHRVRGVRRTASTPTPDDKLFQKLAKVYSYAHGWMFQGWNCGDYFPDGITNGASWYSLSKGMQDFNYLHTNCFEITLELSCDKFPPEEELQREWLGNREALIQFLEQVHQGIKGMVLDENYNNLANAVISVSGINHDVTSGDHGDYFRLLLPGIYTVSATAPGYDPETVTVTVGPAEPTLVNFHLKRSIPQVSPVRRAPSRRHGVRAKVQPQARKKEMEMRQLQRGPA,seq_1f8049b98e080cf7,2-chloro-6-methylhydroquinone +fold5_WT_idx011544,test,Cc1c(C(O)=N[C@H](C(O)=N[C@H](C)[C@@H](O)[C@H](C)C(O)=N[C@H](C(O)=NCCc2nc(-c3nc(C(O)=NCCC[S+](C)C)cs3)cs2)[C@@H](C)O)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](OC(=N)O)[C@@H]2O)c2cnc[nH]2)nc([C@H](CC(=N)O)NC[C@H](N)C(=N)O)[nH]c1=N,MSSSGLNSEKVAALIQKLNSDPQFVLAQNVGTTHDLLDICLKRATVQRAQHVFQHAVPQEGKPITNQKSSGRCWIFSCLNVMRLPFMKKLNIEEFEFSQSYLFFWDKVERCYFFLSAFVDTAQRKEPEDGRLVQFLLMNPANDGGQWDMLVNIVEKYGVIPKKCFPESYTTEATRRMNDILNHKMREFCIRLRNLVHSGATKGEISATQDVMMEEIFRVVCICLGNPPETFTWEYRDKDKNYQKIGPITPLEFYREHVKPLFNMEDKICLVNDPRPQHKYNKLYTVEYLSNMVGGRKTLYNNQPIDFLKKMVAASIKDGEAVWFGCDVGKHFNSKLGLSDMNLYDHELVFGVSLKNMNKAERLTFGESLMTHAMTFTAVSEKDDQDGAFTKWRVENSWGEDHGHKGYLCMTDEWFSEYVYEVVVDRKHVPEEVLAVLEQEPIILPAWDPMGALAE,seq_4c70efeb70c2f357,"(3,5-dihydroxyphenyl)acetyl-coa" +fold5_WT_idx011545,test,Cc1c(C(O)=N[C@H](C(O)=N[C@H](C)[C@@H](O)[C@H](C)C(O)=N[C@H](C(O)=NCCc2nc(-c3nc(C(O)=NCCCCNC(=N)N)cs3)cs2)[C@@H](C)O)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](OC(=N)O)[C@@H]2O)c2cnc[nH]2)nc([C@H](CC(=N)O)NC[C@H](N)C(=N)O)[nH]c1=N,MSSSGLNSEKVAALIQKLNSDPQFVLAQNVGTTHDLLDICLKRATVQRAQHVFQHAVPQEGKPITNQKSSGRCWIFSCLNVMRLPFMKKLNIEEFEFSQSYLFFWDKVERCYFFLSAFVDTAQRKEPEDGRLVQFLLMNPANDGGQWDMLVNIVEKYGVIPKKCFPESYTTEATRRMNDILNHKMREFCIRLRNLVHSGATKGEISATQDVMMEEIFRVVCICLGNPPETFTWEYRDKDKNYQKIGPITPLEFYREHVKPLFNMEDKICLVNDPRPQHKYNKLYTVEYLSNMVGGRKTLYNNQPIDFLKKMVAASIKDGEAVWFGCDVGKHFNSKLGLSDMNLYDHELVFGVSLKNMNKAERLTFGESLMTHAMTFTAVSEKDDQDGAFTKWRVENSWGEDHGHKGYLCMTDEWFSEYVYEVVVDRKHVPEEVLAVLEQEPIILPAWDPMGALAE,seq_4c70efeb70c2f357,phenylacetyl-coa +fold5_WT_idx011549,test,C[C@H](N)C(O)=N[C@@H](C)C(O)=N[C@@H](C)C(O)=N[C@@H](C)C(=O)O,MKKVSTLDLLFVAIMGVSPAAFAADLIDVSKLPSKAAQGAPGPVTLQAAVGAGGADELKAIRSTTLPNGKQVTRYEQFHNGVRVVGEAITEVKGPGKSVAAQRSGHFVANIAADLPGSTTAAVSAEQVLAQAKSLKAQGRKTENDKVELVIRLGENNIAQLVYNVSYLIPGEGLSRPHFVIDAKTGEVLDQWEGLAHAEAGGPGGNQKIGKYTYGSDYGPLIVNDRCEMDDGNVITVDMNSSTDDSKTTPFRFACPTNTYKQVNGAYSPLNDAHFFGGVVFKLYRDWFGTSPLTHKLYMKVHYGRSVENAYWDGTAMLFGDGATMFYPLVSLDVAAHEVSHGFTEQNSGLIYRGQSGGMNEAFSDMAGEAAEFYMRGKNDFLIGYDIKKGSGALRYMDQPSRDGRSIDNASQYYNGIDVHHSSGVYNRAFYLLANSPGWDTRKAFEVFVDANRYYWTATSNYNSGACGVIRSAQNRNYSAADVTRAFSTVGVTCPSAL,seq_90220e5ce76fc346,isoeugenol +fold5_WT_idx011582,test,CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O,MKKHLISIAIAFSLSSLSLSSFSQSTQIKIERDNYGVPHIYASDTYSLFYGYGYAVAQDRLFQMEMAKRSTQGTVSEVLGKDYISFDKEIRNNYWPDSIHKQITQLSSKEQDILRGYADGMNAWIKQINAKPDDLMPKQFIDYDFLPSQWTSFDVAMIMVGTMANRFSDMNSEIDNLALLTALKDKYGEQMGVEFFNQINWLNNPNAPTTISSEEFTYSDSQKTKNITQLNQISDYRLTAPMFERTAKDATGKLIALSSQENNALIAQQYEQGGANGLAGYPTTSNVWLVGKTKASDAKAILLNGPQFGWFNPAYTYGIGLHGAGFNLVGNTPFAYPAILFGHNGQISWGSTAGFGDGVDIFAEQISPEDPNSYLHQGQWKQMLSRQETLNVKGEKPITFDVYRTVHGNVVKRDNTTHTAYSKARAWDGKELTSLMAWVKQGQAQNWQQWLDQAQNQALTINWYYADKDGNIGYVHTGHYPERQINHDPRLPVSGTGEWDWKGTQPFTNNPKVYNPKSGYIANWNNSPAKNYPASDLFAFLWGSADRVTEIDSRIEAYDKLTADDMWTILQQTSRVDLNHRLFTPFLTQATQGLPSTDNAVKLVSILQQWDGINQLSSDGKHYIHPGSAILDIWLKEMLKATLGQTIPAPFDKWYLASGYETTQEGPTGSLNISTGAKLLYESLLEDKSPIPQPIDLFSGQSRNDVIKKALNATYQKMRVKYGDNPANWQTPATALTFRENNFFGIPQALPQENFHQNEYHNRGTENDLIVFTEKGVNAWDVVAPGQSGFISPQGKPSPHYQDQLSLYQQFGKKPLWLDSEELTPHVESTETLIIER,seq_c3266d97f37a6e91,2-oxoglutarate +fold5_WT_idx011610,test,CC(=O)C=O,MTTVMNDKHPTPDPAEDNAFFPSAYSLSQFTASKSDLSGAHYPTPYQGGRWKILVVGADERYLMMDNGTFFSTGNHPVETLLPMYHLDKAGFSFDIATLSGNPVKFEWWAMPREDQEVNGLYSKYQSSFRQPLKLSDVIETALGEDSDYIGVFIPGGHGALMGLPDSQEVKAVLQWAMKQNKFIISLCHGPAAFLAVGDDPLFAGYKIVAFPDEMDAQTPSIGYMPGHLTWKFGEQLQAIGFELLNTGISGQVFQDRKMLTGDSPLAGNALGQLAAKALLAEVEQK,seq_ce66fcb3e6ea3337,scopoletin +fold5_WT_idx011664,test,CC(O)=N[C@@H](CCCN)C(=O)O,MASSSKALIESIGSLDKDSYVSLLSKLIGESKFVQNNPPELIPQEDLIVKHVLDSLRPYSTETGGGPLVINHVAYHSGRGNLIVEYPGSVPGKILSFVGMHMDVVTANPDDWEFDPFSLSIDGDKLRGRGTTDCLGHVALVTELMKKLGQAKPALKSTVVAVFIASEENSSIPGVGVDMLVKDKLLDKLKSGPLYWIDTADKQPCVGTGGMIPWKLQFTGKLFHSGLAHKAINAMELAMEGLKEIQARFYRDFPPHPQEEVYGFATPSTMKPTQWCYPAGGINQIPGECTVSGDVRLTPFYDVKEVITKLQEYVDDINGNIERLETRGPVSKYVLPDENLRGRLTLSFDEASAGVACNLDSPGFHVLCKATEEVVGHVKPYSITGTLPLIRDLQDEGFDVQTSGYGLMATYHAKNEYCLLTDMCQGFDVFIRIISQLEQV,seq_91d1f1fff10f4a4e,l-ornithine +fold5_WT_idx011745,test,N=C([O-])NC(=O)O,MNLTITHSLMTSTVLEQQAPLNLASFKHAYAYCSDPKDVLREIYHRIDIAGTHPVWISLLPLNVALDMLEQAMARKARGEELPLFGIPFGVKDNIDVFGLPTTAGCPEFSYMPQSHAFVVEQLIAAGAIPIGKTNLDQFATGLNGTRSPYGIPTCVFDERYISGGSSSGSAVAVGSGFVPFSLGTDTAGSGRVPAAFNNLVGIKPTKGTISTRGLVPAARSLDCISIFAHSVDDALTVARIASAYDAADSFSRQVQSSTWTERKWPARFTFGVPSASQLKFFDDMQAEGLFEEAIRKLEKMGGQCVRFDYTPFQETAELLYSGPWVAERLAAIQSFTDEHPGAIHPVVRDIILSAQDMSAADAFRGSYRLSELNRRTQALWQQIDVMLLPTAPTIYTVEDMLTDPVCLNSNLGFYTNFVNLMDLSAIAVPAGFRPDGLPFGITFIGQAFEDGTIASLGKAFMARDREESPWEALQESAIRIAVVGAHLSGQPLNHQLTGRGGTLHATTKTSAGYALYAINDSNPPKPGLLRDRNAAGYIEVEIWELSATAFGYFVAEIPPPLGIGTLTLEDGSQAKGFVCEPYAIEHATDITHYGGWRAYLADQ,seq_52f756758fd79b47,nadh +fold5_WT_idx011749,test,NC(CCSCC(N)C(=O)O)C(=O)O,MALPSAFLNPFVPSPVTANPRTKFARVGKGFNVSCLIKTEQTKSAVTETGVSPATKEVNEPSLSTVLVNYSADWDPYNATSTPIYQTATFKMKSATEFGEYYYSRNANPTRHTLEALLAQIDNAKFAYCFSSGMTALTSVCELVSPGDEIVTVEDIYGGSYNFINNLIGRKEGIVVKHVNTSDLDEVKRNMSNKTKLVWLESPSNPQLRVSDIRSIAKIAHAYGAILFIDNSVMSPVLSNPLDLGADIVMHSATKFIAGNSSCIGGSIATNNEELGNKIHSFQKATGCALSPKDSWICLEGIKTMALRVQEKQRNAQLIAEFLASHPKVTEISYPGLQSDPGYELHNSQSKGPGSVISFKTGSLPLSKQIVEDTKYFSMTVSFGGVGSCICLPWYTSHSSIPDSQKLKVGLTRDLVRLSVGIEDVEDLVMDLQNVLSIQPQF,seq_cc49e19cab7247df,"3,17-dihydroxy-9,10-seconandrost-1,3,5(10)-triene-9-one" +fold5_WT_idx011769,test,O=C1Nc2ccccc2C1=O,MTSTTPTILPALAAGLARGNIRVVDLTQTLSPSFPTLQLPSQFGQVQPFKIERISHYDASGPAWYWNNFSCGEHTGTHFDAPAHWITGRDYPGNSVDTIAPENFVAPAVVIDASAQVRENEDWLLTVDFLQAWEQRHGRIPAGAWVLFRTDWSLRVGDAAAFLNIREDGAHTPGPTQEAVEWLIGERNVHGFGVETINTDAGQSYAWPLAYPCHTLMHGANRYGLQCLKNLDQLPPRGAFILAAPLKIEGGSGSPLRVLALVE,seq_d5609592d56b51f3,progesterone +fold5_WT_idx011771,test,O=C(O)[C@@H]1CC(O)=NC(O)=N1,MNYLFKNGRYMNEEGKIVATDLLVQDGKIAKVAENITADNAEVIDVNGKLIAPGLVDVHVHLREPGGEHKETIETGTLAAAKGGFTTICAMPNTRPVPDCREHMEDLQNRIKEKAHVNVLPYGAITVRQAGSEMTDFETLKELGAFAFTDDGVGVQDASMMLAAMKRAAKLNMAVVAHCEENTLINKGCVHEGKFSEKHGLNGIPSVCESVHIARDILLAEAADCHYHVCHVSTKGSVRVIRDAKRAGIKVTAEVTPHHLVLCEDDIPSADPNFKMNPPLRGKEDHEALIEGLLDGTIDMIATDHAPHTAEEKAQGIERAPFGITGFETAFPLLYTNLVKKGIITLEQLIQFLTEKPADTFGLEAGRLKEGRTADITIIDLEQEEEIDPTTFLSKGKNTPFAGWKCQGWPVMTIVGGKIAWQKESALV,seq_4f8e19e3036f560a,"abieta-8,11,13-triene" +fold5_WT_idx012188,test,CCOC(=O)[C@@](N)(CCCNC(=N)N)C(=O)c1ccccc1,MAPKRVVQLSLKMPTHAVCVVGVEAHVDIHSDVPKGANSFRVSGSSGVEVFMVYNRTRVKEPIGKARWPLDTDADMVVSVGTASKELKDFKVRVSYFGEQEDQALGRSVLYLTGVDISLEVDTGRTGKVKRSQGDKKTWRWGPEGYGAILLVNCDRDNHRSAEPDLTHSWLMSLADLQDMSPMLLSCNGPDKLFDSHKLVLNVPFSDSKRVRVFCARGGNSLSDYKQVLGPQCLSYEVERQPGEQEIKFYVEGLTFPDADFLGLVSLSVSLVDPGTLPEVTLFTDTVGFRMAPWIMTPNTQPPEELYVCRVMDTHGSNEKFLEDMSYLTLKANCKLTICPQVENRNDRWIQDEMEFGYIEAPHKSFPVVFDSPRNRGLKDFPYKRILGPDFGYVTREIPLPGPSSLDSFGNLDVSPPVTVGGTEYPLGRILIGSSFPKSGGRQMARAVRNFLKAQQVQAPVELYSDWLSVGHVDEFLTFVPTSDQKGFRLLLASPSACLKLFQEKKEEGYGEAAQFDGLKHQAKRSINEMLADRHLQRDNLHAQKCIDWNRNVLKRELGLAESDIVDIPQLFFLKNFYAEAFFPDMVNMVVLGKYLGIPKPYGPIINGRCCLEEKVQSLLEPLGLHCIFIDDYLSYHELQGEIHCGTNVRRKPFPFKWWNMVP,seq_b800e9a892b13914,nad+ +fold5_WT_idx012207,test,NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1N=CO,MRYVGRTLGIGLNNGKPFAFYLLCSRSFPNRRAVVKGNGVYILNQTETENPYVSYPVVRLMEDYAVVTNGLHTDFIAQALEWERPRKALVHVLDALDYERDDYSTPRIAGIIQHGGRRGWLGFVGRDMLWMRELELEEGKAFLTATYNMEGFESIELAFSTPEELAEKVMELPFEHKVLAIGIVENEKGWELSFTPSL,seq_b6f1c4c18e068b36,nadp+ +fold5_WT_idx012211,test,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MNAIADVQSSRDLRNLPINQVGIKDLRFPITLKTAEGTQSTVARLTMTVYLPAEQKGTHMSRFVALMEQHTEVLDFAQLHRLTAEMVALLDSRAGKISVSFPFFRKKTAPVSGIRSLLDYDVSLTGEMKDGAYGHSMKVMIPVTSLCPCSKEISQYGAHNQRSHVTVSLTSDAEVGIEEVIDYVETQASCQLYGLLKRPDEKYVTEKAYENPKFVEDMVRDVATSLIADKRIKSFVVESENFESIHNHSAYAYIAYP,seq_f4b1121c7f301d29,acetyl-coa +fold5_WT_idx012212,test,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MYKYTSINKSDKIYETHNMEEKKKKGNNNNFSGLLNNEIDDNNKKEKLKNSISKMYSNHKNRENFNECEKEDLVVIDEKDNNKKKKKNMTNTFEQDNNYNMNDNKRLGSFFKINDKCESINENVNNINKQSLKDSILFDNINEKEYFNETKEENKEGNKSNDIEKINCMKVKKKTVKKNKKKINKIINNKNKISKSNDIEEQIINISKHIYKILNISKLPKCDILKRTNRRYAETFLYLTNGYNLDIEQIIKRSLYKRMYKNNSIIKVTGIHIYSLCKHHLLPFEGTCDIEYIPNKYIIGLSKFSRIVDVFSRRLQLQEDLTNDICNALKKYLKPLYIKVSIVAKHLCINMRGVKEHDAKTITYASYKAEKENPTVHSLNIDSSVENLN,seq_732b25c4ebdd5fc1,butanoyl-coa +fold5_WT_idx012220,test,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MSTAPILYSPDGPEDLVLDPVEQAVADIAAGRPVVVVDDENRENEGDLVIAAEKATEEIVAFMMTECRGLICAPMEGEELDRLRLPQMVDDNTESMKTAFTVSVDAGAAHGVTTGISAADRATTLRLLAGGTAEPGDLVRPGHVFPLRARPGGVLVRNGHTEAAVDLARLAGLRPAGAIVEIAGEDGRMLRLPELIPFARKHGLTIISIEDLIAYRRSAEPTVRREAEVRLPTKHGEFTAYGYRSTVDGVEHIALVHGEIGDGEDVLVRVHSECLTGDVFGSQRCDCGPQLDASLDRIQAEGRGVVVYLRGHEGRGIGLMSKLRAYELQERGRDTLDANLELGLPADARDYGAGAQILADLGVRAVRLLTNNPDKSDALERHGITVTGREPMPVQAGEHNLRYLRTKRDRMGHDLPWLDTTPVSTCGNQ,seq_0cbe51f8f60d44f5,nad+ +fold5_WT_idx012304,test,O=P([O-])([O-])OP(=O)([O-])[O-],MSKKIHVVGHRNPDTDSICAAIAYARLKQRLGMDHVIPYRAGKINRETEFVLNAFGVEAPELLKDLHLRVKDMLNGPIPAVKPRTSLLEAWKIMKESNQKTLPVVDHTEQMIGMITVGDLSGSYIESMADHELESLHIPVENVIRTLNGRLLVGSAEQDLKGNVYVGAMRHETLEAYVGNGNIVLMGDRQTAQESVLRQGVSALILTGGATLAPELEDLARQQNCVVISVPYDTFTAARLLPMTAPVQNAMKTEGIVAFNEDDLISEVKEKMLETRFRNYPVLDEQGKVVGLISRYHLLSLSRKQVILVDHNEFGQAVVGTDQAQILEVVDHHRVGGIQTGEPILFRNEPVGSTCTIVAKCYRDWDVVPEKAIAGIMLGAILSDTVIFKSPTCTEIDRENATYLASIAGVDPKEFGVQMFKAASNLGERQVDELIEEDLKEFTMGELRVGIGQFSVMGLEGLDQLRAELSQRLEEIRGQRAMNYLMLMVTDLLEENTELFISGAKPEEIAKAFDKPLDKESIFLPGVLSRKKQVVPPLSKYFLQ,seq_6e3039e530439db3,caffeoyl aldehyde +fold5_WT_idx012319,test,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MQGRVLANNCKTMSNATERIACIDVGTNTALLLVADLDAAASNIVTVDHRQTIVRLGQNVDEYRMIHPEALDRLIACMTEYRNLCDGLGVQRILAVGTSALRDAANRDEVIAAVKGETGIEIRCISGDEEAALTFFGAVAGLPEVPEPFTVIDIGGGSTEIIMGTVEQVDSAVSINIGSVRMTERFCAAQPPSPEAFEAAKKEINRKLARSLPPFFAGRQQVFGVAGTLTTIAQVCLGDRHFDAAKVQGYRLEYDAVHELLDRLRAMKLNEIVALGIPEGRADVFTMGVLILHQFMRMLGVGSLTVSIQGLRYGVAQQELQKLLMLRNRT,seq_86afcf6c2c209638,prephenate +fold5_WT_idx012321,test,O=P([O-])([O-])OP(=O)([O-])OP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+].[Na+],MTAVVNEFLKRGVRALAARQDSVLVMGNEGGDMDTVIGSIFLAMYLEKRDVFGVGSYVPVLNFEKDDLPLRQDVVKLLSRHNVSTDSIYSVKQSGNGVDFLDLHQMKLPIVLYDHNKLSPEQVYLGERIVGVVDHHEDEQLYVDQTKCLRRICKTGSACTLVAELFNEAGLEVPCPELLLAPIVVDTVNFEPSQKRVTERDILASRLLVGRDDCGDYLTGMFKELMAWKNDIHCLTVPQHLRRDYKNFEFPFISAENKILRVGISSISCRSDELLSVHGVSSVSSNCIEFIKQRSIDMLLLTFAGERTPGSYCRQLGVVAKDEGLAALQAYCKKSPSGLDFTLLEDVTVNEWAFSIYELSDPSVSRKKLVPSLTSFLSVWNNL,seq_c83a61ed2ce80a1b,1-acenaphthenol +fold5_WT_idx012488,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MISASRAAAARLVGAAASRGPTAARHQDSWNGLSHEAFRLVSRRDYASEAIKGAVVGIDLGTTNSCVAVMEGKQAKVLENAEGARTTPSVVAFTADGERLVGMPAKRQAVTNPNNTFYATKRLIGRRYDDPEVQKDIKNVPFKIVRASNGDAWVEAHGKLYSPSQIGAFVLMKMKETAENYLGHTAKNAVITVPAYFNDSQRQATKDAGQISGLNVLRVINEPTAAALAYGLDKSEDKVIAVYDLGGGTFDISILEIQKGVFEVKSTNGDTFLGGEDFDQALLRHIVKEFKRETGVDLTKDNMALQRVREAAEKAKCELSSSVQTDINLPYLTMDSSGPKHLNMKLTRAQFEGIVTDLIRRTIAPCQKAMQDAEVSKSDIGEVILVGGMTRMPKVQQTVQDLFGRAPSKAVNPDEAVAIGAAIQGGVLAGDVTDVLLLDVTPLSLGIETLGGVFTKLINRNTTIPTKKSQVFSTAADGQTQVEIKVCQGEREMAGDNKLLGQFTLIGIPPAPRGVPQIEVTFDIDANGIVHVSAKDKGTGREQQIVIQSSGGLSKDDIENMVKNAEKYAEEDRRKKERVEAVNMAEGIIHDTETKMEEFKDQLPADECNKLKEEISKMRELLARKDSETGENIRQAASSLQQASLKLFEMAYKKMASEREGSGSSGTGEQKEDQKEEKQ,seq_c634877932816ff9,pyruvate +fold5_WT_idx012581,test,O=C([O-])Cc1c[nH]c2ccccc12,MEFKKNQTPTWPPTTEEKEESGFIDREVKGQPSTERNKKIKQRYLDARLMLDPEFSILFTKKWRECDGQPVLIRHAKAYAYALENVTPSILPDELIVMQKTRYTRGAPVHLQYSQQFYPIMLSHAESLEDKKIYDIGMGGGRKHVEIKGLKQCGIYAIKDEDVQPLLDACNYWKGKCIDESAEKFINENMPDAETFNNGYKVNMWPLSVVSIMEGRWVPAYDIIVERGLEDVINECKEHIANTLPTTYDVAEKILFWRASIISCEAVINWAKNYAKKAREDADTETDITRKKELLNIAEMLEWVPAKPARNFMEALQSAWIGHIAVGQDCSVVGLSPGRWGQLLYPYYKKDLEKGKLTRAQVIEAMEQIRIKFSGNEYIAPRAWSAMASGNAYQHLVVGGVNKNGLPAENDLEFDILQAGINMQTIQPTLGVQVSSKTSNKLMMKAAECCKSGGGYPAFFNNDVSIQHLLIDESEEDITLEDARDVAIAGCVEIGTQGTSHGITHPAFFNEPKILEIVLNDGVDPRTNVRCYDPLGEIDSYEKLWDAWCKVESKYLKFYMDSWNYTVQMRREINPLVFSSVLMKDCIKTGRPMDENGCRYNKSVTLLNSGMVNVANSFAAIKKCVFEENLFTMDELKQSLKENFGYEKSDNRTSMLEQKRIDMKWAKIHKLCLDAPKFGNDDDYVDSIFVDLWQHYKDVVSKQTTYLGYHWVPAALSISSHGPFGRVCGATPDGRLAGVTLTDGILSATPGTDVNGPIALLNSGIKLDCTDMRSVQLNMKFHPNAVKGTEGSHHLVDLIRGYFSKGGYHIQFNIVDSKMLRDAQAHPENYRDLIVRVAGFSAYWVELGKPIQDEIIARTEYGTSV,seq_41fba5b6e78a9a04,l-lysine +fold5_WT_idx012620,test,N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O,MTPEQFRQYGHQLIDLIADYRQTVGERPVMAQVEPGYLKAALPATAPQQGEPFAAILDDVNNLVMPGLSHWQHPDFYGYFPSNGTLSSVLGDFLSTGLGVLGLSWQSSPALSELEETTLDWLRQLLGLSGQWSGVIQDTASTSTLVALISARERATDYALVRGGLQAEPKPLIVYVSAHAHSSVDKAALLAGFGRDNIRLIPTDERYALRPEALQAAIEQDLAAGNQPCAVVATTGTTTTTALDPLRPVGEIAQANGLWLHVDSAMAGSAMILPECRWMWDGIELADSVVVNAHKWLGVAFDCSIYYVRDPQHLIRVMSTNPSYLQSAVDGEVKNLRDWGIPLGRRFRALKLWFMLRSEGVDALQARLRRDLDNAQWLAGQVEAAAEWEVLAPVQLQTLCIRHRPAGLEGEALDAHTKGWAERLNASGAAYVTPATLDGRWMVRVSIGALPTERGDVQRLWARLQDVIKG,seq_71466a05bbd0eadd,2-phenylethylamine +fold5_WT_idx012628,test,C[C@@](O)(CCOP(=O)(O)OP(=O)(O)O)CC(=O)O,MAAGKNWVLTVTAQTPTNIAVIKYWGKRDEDLILPINDSISVTLDPDHLCTTTSVAVSPAFTHDRMWLNGKEVPLSGVRYQNCLKELRSLANDVEEEEKGIKISKKDWEKLHVHIVSYNNFPTAAGLASSAAGLACLVFSLAKLMNVKEDNSRLSAIARQGSGSACRSLYGGFVKWIMGKEENGSDSIAVQLADEKHWDDLVIIIVVVSSRQKETSSTSGMRETVETSALIQHRAKEVVPKRIIQMEEATKNRDFPAFSRLACADSNQFHAVCLDTLPPIFYMKDTSHRIISCVEKWNRFEGTPQVAYTFDAGPNAVLISHNRKTAAQLLQRLLFYFPPQSEADLNSYVIGDKSILQDAGIQDLKDIEALSPPPEIEDNIPSQKYRGDVSYFICTRPGRGPVVLSDESRSLINPETGLPK,seq_4c65c1512e6991b2,norepinephrine +fold5_WT_idx012729,test,C=C(OP(=O)(O)O)C(=O)O,MSLSESLAKYGITGATNIVHNPSHEELFAAETQASLEGFEKGTVTEMGAVNVMTGVYTGRSPKDKFIVKNEASKEIWWTSDEFKNDNKPVTEEAWAQLKALAGKELSNKPLYVVDLFCGANENTRLKIRFVMEVAWQAHFVTNMFIRPTEEELKGFEPDFVVLNASKAKVENFKELGLNSETAVVFNLAEKMQIILNTWYGGEMKKGMFSMMNFYLPLQGIAAMHCSANTDLEGKNTAIFFGLSGTGKTTLSTDPKRLLIGDDEHGWDDDGVFNFEGGCYAKVINLSKENEPDIWGAIKRNALLENVTVDANGKVDFADKSVTENTRVSYPIFHIKNIVKPVSKAPAAKRVIFLSADAFGVLPPVSILSKEQTKYYFLSGFTAKLAGTERGITEPTPTFSSCFGAAFLTLPPTKYAEVLVKRMEASGAKAYLVNTGWNGTGKRISIKDTRGIIDAILDGSIDTANTATIPYFNFTVPTELKGVDTKILDPRNTYADASEWEVKAKDLAERFQKNFKKFESLGGDLVKAGPQL,seq_79f9051b3d9a1945,nadph +fold5_WT_idx012783,test,O=Cc1ccccc1,MRNPGASFLIKHFLVLSLFLCAGTAHNPPEIVRHIVFNRYKSQLSQKQIDQIIADYGNLQNIAPEMKEWKWGTDLGPAVEDRADGFTHAYESTFHSVADFLNFFYSPPALEFAKEFFPACEKIVVLNYIINETFPYTWALPNKYVVT,seq_37de9143346ab4e4,"5,10-methenyltetrahydrofolate" +fold5_WT_idx012840,test,O=P(O)(O)OC[C@@H](O)[C@@H](O)c1c[nH]c2ccccc12,MAFALKAAAAGSASFSAAGPRRRAAATGRVSFRSAAPVVAVRAAAAAAAAVAEDKRSISGTFAELRQQGKTALIPFITAGDPDLATTAKALRILDACGSDVIELGVPYSDPLADGPVIQASATRALAKGTTFEDVISMVKGVIPDLSCPVALFTYYNPILKRGVPNFMSIVKEAGVHGLVVPDVPLEETDVLRSEAAKNNLELVLLTTPTTPNERMEKIAQASEGFIYLVSTVGVTGTRANVSGKVQSLLQDIKKVTEKPVAVGFGVSTPEHVRQIAGWGADGVIIGSAVMKTLEEAASPEEGLKKLEQFAKNLKAALP,seq_fbf2f8e8debc7f48,n6-(2-isopentenyl)adenine +fold5_WT_idx012850,test,C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O,MHADLAATTSREDFRLLAAEHRVVPVTRKVLADSETPLSAYRKLAANRPGTFLLESAENGRSWSRWSFIGAGAPTALTVREGQAVWLGAVPKDAPTGGDPLRALQVTLELLATADRQSEPGLPPLSGGMVGFFAYDMVRRLERLPERAVDDLCLPDMLLLLATDVAAVDHHEGTITLIANAVNWNGTDERVDWAYDDAVARLDVMTAALGQPLPSTVATFSRPEPRHRAQRTVEEYGAIVEYLVDQIAAGEAFQVVPSQRFEMDTDVDPIDVYRILRVTNPSPYMYLLQVPNSDGAVDFSIVGSSPEALVTVHEGWATTHPIAGTRWRGRTDDEDVLLEKELLADDKERAEHLMLVDLGRNDLGRVCTPGTVRVEDYSHIERYSHVMHLVSTVTGKLGEGRTALDAVTACFPAGTLSGAPKVRAMELIEEVEKTRRGLYGGVVGYLDFAGNADFAIAIRTALMRNGTAYVQAGGGVVADSNGSYEYNEARNKARAVLNAIAAAETLAAPGANRSGC,seq_65470bb3fe1c4c40,nadph +fold5_WT_idx012897,test,O=C=O,MAPLCPSPWLPLLIPAPAPGLTVQLLLSLLLLVPVHPQRLPRMQEDSPLGGGSSGEDDPLGEEDLPSEEDSPREEDPPGEEDLPGEEDLPGEEDLPEVKPKSEEEGSLKLEDLPTVEAPGDPQEPQNNAHRDKEGDDQSHWRYGGDPPWPRVSPACAGRFQSPVDIRPQLAAFCPALRPLELLGFQLPPLPELRLRNNGHSVQLTLPPGLEMALGPGREYRALQLHLHWGAAGRPGSEHTVEGHRFPAEIHVVHLSTAFARVDEALGRPGGLAVLAAFLEEGPEENSAYEQLLSRLEEIAEEGSETQVPGLDISALLPSDFSRYFQYEGSLTTPPCAQGVIWTVFNQTVMLSAKQLHTLSDTLWGPGDSRLQLNFRATQPLNGRVIEASFPAGVDSSPRAAEPVQLNSCLAAGDILALVFGLLFAVTSVAFLVQMRRQHRRGTKGGVSYRPAEVAETGA,seq_9615a726f6c2d0b6,4-nitrotoluene +fold5_WT_idx012907,test,O=C1C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]1O,MKKILIINGPNLNLLGTREKEVYGTETLDDIAKKVAEEAAKLNVNIEFFQSNHEGDIIDKIHAARGNTDAIIINPGAYTHYSIAIRDAIKAVEIPTIEIHLSNIHAREEFRSHSVIAPVCVGQICGFGSNSYILGLNAAALL,seq_9a4ba9ec8e0d4ff7,methyl red +fold5_WT_idx012912,test,O=C1C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]1O,MADKLHILLLNGPNLNMLGTREPDKYGTLTLTEIVNRLNAEADALNVTLDHLQSNAEYALIDRIHQAKDTVDYILINPAAFTHTSVAIRDALLAVSIPFIEIHLSNVHAREPFRQHSYLSDIAAGVICGFGADGYSYALQTAVKRLSQSH,seq_6696062d6cd62ef6,nadh +fold5_WT_idx012914,test,O=C1C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]1O,MKPVIVKNVRIGEGNPKIVVPIVAPTAEDILAEATASQTLDCDLVEWRLDYYENVADFSDVCNLSQQVMERLGQKPLLLTFRTQKEGGEMAFSEENYFALYHELVKKGALDLLDIELFANPLAADTLIHEAKKAGIKIVLCNHDFQKTPSQEEIVARLRQMQMRQADICKIAVMPQDATDVLTLLSATNEMYTHYASVPIVTMSMGQLGMISRVTGQLFGSALTFGSAQQASAPGQLSVQVLRNYLKTFEQNK,seq_fdf21fc17d26f73d,nadph +fold5_WT_idx012921,test,O=C1C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]1O,MSELIVNVINGPNLGRLGRREPAVYGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEHVGT,seq_c720a6f6ffcfd1a1,nitrite +fold5_WT_idx012933,test,O=C1C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]1O,MAHLLLLHGPNLNLLGTREPEIYGRITLPQIDAALAERATAAGHGLSSLQSNAEHVLIERIHATPEDGTAFILINPGAFTHTSVALRDALLAVALPFVEIHLSNPYTREPFRHHSYLADKALGVVCGFGVDSYRIALEGVIARLGSDV,seq_3e286fbbe2ad389e,hydroxylamine +fold5_WT_idx012957,test,CC(=O)C=O,MTVQTSKNPQVDIAEDNAFFPSEYSLSQYTSPVSDLDGVDYPKPYRGKHKILVIAADERYLPTDNGKLFSTGNHPIETLLPLYHLHAAGFEFEVATISGLMTKFEYWAMPHKDEKVMPFFEQHKSLFRNPKKLADVVASLNADSEYAAIFVPGGHGALIGLPESQDVAAALQWAIKNDRFVISLCHGPAAFLALRHGDNPLNGYSICAFPDAADKQTPEIGYMPGHLTWYFGEELKKMGMNIINDDITGRVHKDRKLLTGDSPFAANALGKLAAQEMLAAYAG,seq_ae049fded6505986,"5,5'-dithio-bis(2-nitrobenzoic acid)" +fold5_WT_idx012968,test,CC=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MAQTFELELPEFEYLTYRVEDGMGIVTISRPQALNALNQDLLIELASVTEVITQDPEVKVAIFTGEGKAFVAGADIAQIASLQDVFAAREFAIMGQSVFNEIAALPVPSIAAINGYALGGGLELALACDLRVASRNAKLGLPEVGLGIIPGFGGTQRLPRLVGRGRALDLIFTGRHVPAEEALGLGLVNRVGEDALQTAKELAAAILKNGPVALALAKEAVGRGENLDLQEALEVEADLFGLACATQDMREGTRAFLEKRPAQFKGE,seq_08b5fa5ac2f566d2,hydrogen peroxide +fold5_WT_idx012997,test,c1ccc2[nH]ccc2c1,MFEKGSLIPYLTAGDPSVEKTLEFLLAVEEFAGLIELGIPFSDPMADGKTIQESHYRALRNGFKLDDTFRILREFRRHSSTPVILMTYYNPVFRTGVKKFLGEAKASGADGILVVDLPVSHAGEFLDAAKEEGLKTVFLAAPNTPDERLREIDKASTGFVYLISLYGTTGARDRLPETAFEFVRRARKICNNKLAVGFGVSRREQVEELLKAGADGVVVGSALIELISRSENPVEELRRKVAELSGYSRAL,seq_af89604217b3a083,glutathione +fold5_WT_idx013008,test,O=C([O-])C(=O)C[C@H](O)[C@@H](O)C(=O)[O-],MTPQDLKDVMSSGLLSFPVTDFDAQGNFNAKGYAARLEWLAPYGASALFAAGGTGEYFSLYGEEYGQIIKTAVDTCRGKVPIIAGAGGPTRTAIAHAQEAERLGAHGILLLPHYLTEAGQEGLIAHVEQVCKSVKFGVIVYNRDRTRFTPESLAILAERCPNLVGFKDGMGNIETMSSIFMKMGDRFAYLGGLPTAEVYAAAYKALGTPVYSSAVFNFIPRTAMAFYEAVRTDDMATQHKLLKEFFMPYLKIRNRVEGYGVSIIKAGAKLVGHDAGPVRAPLTDLKPAEMEELKVLIDKLGPQ,seq_e3bb4c946a89ceb1,ubiquinone-1 +fold5_WT_idx013013,test,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2[nH]1,MSQTRKKAIITGISGQDGAYLTKLLLDKGYEVTGTYRRTSSVNFWRIAELGVDTHPNLTLVEHDLTDAGSSLRLLERTQPDELYNLAAQSFVGVSFDQPATTAEVTGIGPLNLLEAIRVVSPKTRFYQASTSEMFGKVQAIPQTETTAFYPRSPYGVAKLYAHWMTVNYRESYGLFGSSGILFNHESPLRGREFVTRKITDTVAKIRLGKATKLELGNLDAKRDWGFALEYVEGMWRMLQADEPDTYVLATNRTETVRDFVRMAFAAAGYQIEWTGKGEQERGLDASTGNVLVEVNPKFYRPAEVDLLIGCADKAKSKLGWAPKTTLEQLCQMMVEADLTRNQHHDTF,seq_74387ebd7a5c26d2,sulfite +fold5_WT_idx013015,test,N[C@H](CCC(=O)O)C(=O)O,MTISFLLRSCLRSAVRSLPKAALIRNTSSMTEGLQPASVVVLPRSLAPAFESFCQGNRGPLPLLGQSEAVKTLPQLSAVSDIRTICPQLQKYKFGTCTGILTSLEEHSEQLKEMVTFIIDCSFSIEEALEQAGIPRRDLTGPSHAGAYKTTVPCATIAGFCCPLVVTMRPIPKDKLERLLQATHAIRGQQGQPIHIGDPGLLGIEALSKPDYGSYVECRPEDVPVFWPSPLTSLEAVISCKAPLAFASPPGCMVMVPKDTASSASCLTPEMVPEVHAISKDPLHYSIVSAPAAQKVRELESTIAVDPGNRGIGHLLLKDELLQAALSLSHARSVLVTTGFPTHFNHEPPEETDGPPGAIALAAFLQALGKETAMVVDQRALNLHMRIVEDAIRQGVLKTPIPILTYQGRSMEDARAFLCKDGDPKSPRFDHLVAIERAGRAADGNYYNARKMNIKHLVDPIDDIFLAAQKIPGISSTGVGDGGNELGMGKVKAAVKKHIRNGDVIACDVEADFAVIAGVSNWGGYALACALYILNSCQVHERYLRRATGPSRRAGEQSWIQALPSVAKEEKMLGILVENQVRSGVSGIVGMEVDGLPFHDVHAEMIRKLVGATTVHM,seq_7355da40c0d5607a,sulfite +fold5_WT_idx013016,test,O=C(O)C(=O)CC1(C(=O)O)C=CC(O)C=C1,MGNKKLMKMATRSSMSLPMCKSNLNTNFAIFNSDVTGYRRTFDSGRRCPQLHKFFTINCKLKHRHARGALGSGDHNTQNYNAQAFGLQRISQNENGDLEFTVRDSNTLPKPLSLSDQSLPVSQGSQLRVAYQGVPGAYSEAAAAKAYPNCEAVPCEQFETAFEAVELWLVDRAVLPIENSLGGSIHRNYDLLLRHRLHIVGEVQFAVHHCLLGVRGVKREELHRVLSHPQALAQCEHTLSKLGVIREAVDDTAGAAQFVALNKLRDTGAVASARAAEIYDLDILAKDIQDDCDNVTRFLMLAREPIIPRVDRPFKTSIVFTLEEGPGVLFKALAVFAMRDINLTKIESRPQRKRPLRVTDDSSNGSAKYFDYLFYVDFEASMADAQAQNALGHLQEFATFIRVLGSYPMDVSPSD,seq_6b5411e27a28424e,chlorate +fold5_WT_idx013090,test,N[C@@H](CCOP(=O)(O)O)C(=O)O,MTVPPTATHQPWPGVIAAYRDRLPVGDDWTPVTLLEGGTPLIAATNLSKQTGCTIHLKVEGLNPTGSFKDRGMTMAVTDALAHGQRAVLCASTGNTSASAAAYAARAGITCAVLIPQGKIAMGKLAQAVMHGAKIIQIDGNFDDCLELARKMAADFPTISLVNSVNPVRIEGQKTAAFEIVDVLGTAPDVHALPVGNAGNITAYWKGYTEYHQLGLIDKLPRMLGTQAAGAAPLVLGEPVSHPETIATAIRIGSPASWTSAVEAQQQSKGRFLAASDEEILAAYHLVARVEGVFVEPASAASIAGLLKAIDDGWVARGSTVVCTVTGNGLKDPDTALKDMPSVSPVPVDPVAVVEKLGLA,seq_feb1101881f3ebd2,"dtdp-3-amino-3,4,6-trideoxy-alpha-d-glucose" +fold5_WT_idx013120,test,CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O,MTDPAVTPLAFSIPQLYCPFPTAIHPEVDTLTRAGMDFMTHHGFCNTEADRLVVANIDAGAIVARWYPNPDFPVDRLQMVTDFLYLYFLIDDLRFEVINSDTGLAGPIALFAQHLDLWEYPQAHRREELDLFHQAIHDLASRMAELTTPTKAARMRRSINGWFLALLREIALFNDDHAVMAEEYLPIRVVTVASRLMIDVNGFICPAEVPGDEWYSLKVQAAAEAAMSVCLYDNELYSAGKEQWLKSRATAHDRRPRNLVALIQAQTGGSTEHALQEVAEYRNRTVCLYLNLRSQLEKTASPALLAYLSVLDGVISGNLDAHATSSRYHNPDGHHPHAIAFTPLRTTDECSARAHTPIAPPIAWWWEQLDQ,seq_62db1e23f4a61396,(r)-reticuline +fold5_WT_idx013125,test,O=C(CO)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MPSTGSTPILAHDVKSPHRGSLALDGGKTGYRVTVHREDRYEIIIGRGTLARLGELLRPVMAANEADSAVIITDNHVGPLYAELVTKRISATGAPVQCIVIPAGEPSKSIAQAHRLWDELRSRSVRRRTFLVALGGGVLCDLVGFVATTYLRGIPYVNVATSLMGQVDGAIGGKVGVDHSTGKNLIGGFYHPDLVVIDPSCLATLPLAEVINGLAEAVKVALIGTPGLFEQLERLPMSTAWPLDQAAPERLIEGLGPIIPAAIGKKLELLAPDPFEQDLRRLLNLGHSVGHGLEAATHFVRYRHGEAVAIGTATVTAISTGLGLTSVDTLRRILRLLQKLRLPVTVPDDLREVVWQHLETARLVRNGRLLLVMPTAIDHSVIIDDITRGQYDAACQLVAQEAPACG,seq_21201eb71a9bb466,s-adenosyl-l-methionine +fold5_WT_idx013291,test,N[C@@H](CCSC[C@H](N)C(=O)O)C(=O)O,MPIKRLDTVVVNTGSQNDQHSASVPPVYLSTTFKVDLNNEDAQNYDYSRSGNPTRSVLQHQIGKLYRVPQENVLAVSSGMTTLDVILRGLVLLNGTDNHTPTIIAGDDLYGGTQRLLNFFKQQSHAVSVHVDTSDFEKFKTVFQSLDKVDCVLLESPTNPLCKVVDIPRILRFVKCISPDTTVVVDNTMMSGLNCNPLQLNPGCDVVYESATKYLNGHHDLMGGVIISKTPEIASKLYFVINSTGAGLSPMDSWLLVRGLKTLGVRLYQQQRNAMILAHWLENSCGFKPTRTNKATKTRFVGLRSNPDFKLHKSFNNGPGAVLSFETGSFEHSKRLVSSKKLSIWAVTVSFGCVNSLLSMPCKMSHASIDPELRKERDFPEDLVRLCCGIENIVDLKKDLLAAMVDADIIEVRENGKYLFNKLNKNLAVNTTIDDLHKPLSIYEEFYNQDLIRKDSELNIKSSKL,seq_2d656cc06092eaaa,salicoyl-coa +fold5_WT_idx013322,test,C[N+](C)(C)[C@@H](Cc1cnc(S(=O)C[C@H](N)C(=O)O)[nH]1)C(=O)O,MMLAQQWRDARPKVAGLHLDSGACSRQSFAVIDATTAHARHEAEVGGYVAAEAATPALDAGRAAVASLIGFAASDVVYTSGSNHAIDLLLSSWPGKRTLACLPGEYGPNLSAMAANGFQVRALPVDDDGRVLVDEASHELSAHPVALVHLTALASHRGIAQPAAELVEACHNAGIPVVIDAAQALGHLDCNVGADAVYSSSRKWLAGPRGVGVLAVRPELAERLQPRIPPSDWPIPMSVLEKLELGEHNAAARVGFSVAVGEHLAAGPTAVRERLAEVGRLSRQVLAEVDGWRVVEPVDQPTAITTLESTDGADPASVRSWLIAERGIVTTACELARAPFEMRTPVLRISPHVDVTVDELEQFAAALREAP,seq_310012b2d8d7142b,cinnamyl alcohol +fold5_WT_idx013336,test,N[C@@H](CS)C(=O)O,MGQACEKQTDVRASALELIGNTPLVALDRLYTGPGRLLAKCEFMNPGGSIKDRASYHMIQKARLRGELKPGDLVIEATSGNQGCGLAVACSVLGHPLTLTMSKGNTVQRAIHMEALGAKCIRVPQVEGTYGNVTNADLMAAKDKAISMQKETGAFFVKQFLNEDNIEAHYTSTGPEIWHQTAGRVNAFVTAVGTSGTFMGVSKFLKKQNPKIQCYVVEPDGCEPIKGKPITKASNTLQGSSYGVVPDLFKYDVMNDTITVTDEEAEEYMHLIGKKEGLYVGYTSGANVCAAVKLLKSGKLPKNAWVVTILFDTGLKYTPVPESLM,seq_1253842f5afc87d8,coumaroyl-coa +fold5_WT_idx013341,test,S,MGQACEKQTDVRASALELIGNTPLVALDRLYTGPGRLLAKCEFMNPGGSIKDRASYHMIQKARLRGELKPGDLVIEATSGNQGCGLAVACSVLGHPLTLTMSKGNTVQRAIHMEALGAKCIRVPQVEGTYGNVTNADLMAAKDKAISMQKETGAFFVKQFLNEDNIEAHYTSTGPEIWHQTAGRVNAFVTAVGTSGTFMGVSKFLKKQNPKIQCYVVEPDGCEPIKGKPITKASNTLQGSSYGVVPDLFKYDVMNDTITVTDEEAEEYMHLIGKKEGLYVGYTSGANVCAAVKLLKSGKLPKNAWVVTILFDTGLKYTPVPESLM,seq_1253842f5afc87d8,peonidin 3-o-beta-d-glucoside +fold5_WT_idx013453,test,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,MGVPLKKNKLNYSDLNNAFESELHAIADWWVDNTVDEIHGGFVGEMSVDNKVNATADKGIILNTRILWFFSEAALFTGNKRYAQMAERAYYYIVDHFLDTEHGGVFWALDYRGNVVNNRKQVYAQAFAIYGLSAYYRLTKQADVLAQAHAIFELTEANAQDENHQGYLEAFSNTWGRLDDMRLSEKDLNSPKSMNTHLHILEAYTALHIAAPSPKVSAAIKHCLELFDRYIINKANWHLRMFQDMDWEDVSASYSYGHDIECSWLMWEAVESLESEELHAHYKPAVIALAETCLEQGIGRYNEVLDAYNFETQTLVDERVWWVQAEALVGFLNAYHLAGEQRYLDAALNVWEFINSYQKDSVGGEWHWLSRLDLPHTGDCKMGPWKAPYHNGRAMMESIKLVQRIFGNNE,seq_8a0c6214ed554854,isoniazid +fold5_WT_idx013475,test,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O,MGVPLKKNKLNYSDLNNAFESELHAIADWWVDNTVDEIHGGFVGEMSVDNKVNATADKGIILNTRILWFFSEAALFTGNKRYAQMAERAYYYIVDHFLDTEHGGVFWALDYRGNVVNNRKQVYAQAFAIYGLSAYYRLTKQADVLAQAHAIFELTEANAQDENHQGYLEAFSNTWGRLDDMRLSEKDLNSPKSMNTHLHILEAYTALHIAAPSPKVSAAIKHCLELFDRYIINKANWHLRMFQDMDWEDVSASYSYGHDIECSWLMWEAVESLESEELHAHYKPAVIALAETCLEQGIGRYNEVLDAYNFETQTLVDERVWWVQAEALVGFLNAYHLAGEQRYLDAALNVWEFINSYQKDSVGGEWHWLSRLDLPHTGDCKMGPWKAPYHNGRAMMESIKLVQRIFGNNE,seq_8a0c6214ed554854,lauroyl-coa +fold5_WT_idx013536,test,O=C(O)[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,MPSIEDELFPSTPGKFKIDRSNRQLHRCFASTSTMFLWALFLIALTASYLSFQSFVDSGSRYLTASWGGIQWEKQVRTSAQIHRSGGISVLVTGATGFVGSHVSLALRKRGDGVVGLDNFNNYYDPSLKRARRSLLSSRGIFVVEGDLNDAKLLAKLFDVVAFTHVMHLAAQAGVRYALENPQSYVHSNIAGLVNLLEICKAANPQPAIVWASSSSVYGLNEKVPFSESDRTDQPASLYAATKKAGEEITHTYNHIYGLAITGLRFFTVYGPWGRPDMAYFSFTRNILQGKPITIYRGKNRVDLARDFTYIDDIVKGCLGSLDSSGKSTGSGGKKRGAAPYRIFNLGNTSPVTVPILVDILEKHLKVKAKRNFVEMPGNGDVPFTHANISSARNEFGYKPTTDLETGLKKFVRWYLSYYGYNTKAKLVH,seq_47463a208dc05f69,ribostamycin +fold5_WT_idx013538,test,O=C(O)[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,MRVLEEDLFPSTPGKVKIERAGAMNRQLHRCFASTSTMFLWALFLVAMTASYLSFQSFVDTSSKYFAASWGGLHWERQIRASAVPRRPPGSAAGAGMSVLVTGAAGFVGTHCSLALRRRGDGVVGVDNFNAYYDPSLKKARRALLASHGVFVVEGDINDGRLLAKLFDVVPFTHVLHLAAQAGVRYAMENPASYVHSNVAGLVTLLEACKDADPQPAIVWASSSSVYGLNDKVPFSERDRTDQPASLYAATKKAGEEITHTYNHIYGLSITGLRFFTVYGPWGRPDMAYFSFTRNILQGKPITVYRGKDHVDLARDFTYIDDIVKGCLASLETAGKSTGTGGKKRGPAPYRIFNLGNTSPVTVPNLVSILEKHLRVKAKKNVVEMPGNGDVPFTHANISLAREQLGYKPTTNLDVGLKKFVKWYLSYYGYTRGGSKNSRQ,seq_115f115d5e62e872,sisomicin +fold5_WT_idx013620,test,OC1OC[C@H](O)[C@H](O)[C@H]1O,MTKLSFIEQGLRVLDIERQALFDIKQYVDDNFHQACQLMYDCSGRIIIIGMGKSGHIGHKIAATLASTGSPAFFVHPGEASHGDLGMITKNDVVMLISNSGETSEVLNIIPVLKRLGAKIISMTGNTQSTMATLANVHVCIKVEKEACSLGLAPTASTTATLAMGDAMAVALLEARGFTADDFALSHPGGSLGKRLLLTLKDVMHSGVNTPIITTSQTIKDALIEMTAKGLGMTAIVDDNQQLAGLFTDGDLRRILEQRVDIHTTSIDAVMTKSCTTATQDMLAAQALNIMEHKRINGLIIINEHNQPIGALNMQDLLKAGVL,seq_c37133e5f08d79e1,l-gln-l-glu +fold5_WT_idx013662,test,O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,MSYQVKEVPTKPFDGQKPGTSGLRKRVKVFQQEHYTENFIQAIFDSIEPSGKTIVIGGDGRYFSPETVQTILKIGSANGVAKFIIGQDAILSTPAASNIIRKYKADGGILLTASHNPGGPNADFGIKYNMSNGGPAPEGVTNTIYEKTKTISTYRVIELAPIDLSKKGFFTYGPTNVEIIDSVSDYVQLLQSIFDFPLIKNFLQSHANDFKVLFDGMHGVTGPYGRAILVDALGLPASSVQNAVPLPDFGGGHPDPNLTYAHDLVARVEKENIQFGAASDGDGDRNMIYGKGAFVTPSDSVAIIADWAAEAIPYFKKGGVKGLARSMPTSAQIDYVAKKKGLECHVVPTGWKFFGNLMDAGRLSICGEESFGTGSDHIREKDGVWAVVAWLNILAYANQQTPNELVGIKELLSKHYAVYGRSFFSRYDYEEVSSEGAQKLVDALNQHIAAGSLAKTTHKSKSTGQEFSISGVSNFDYTDPIDHSVSKNQGQIISFADGSRVVFRLSGTGSQGATVRLYVERYVSADKGAAELNKDTQEGLKGLIEVALEISRLREFLDREKPTVIT,seq_f9e5cf0de3568843,oxaloacetate +fold5_WT_idx013674,test,O=P(O)(O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H]1O,MRVVLIVLDSVGIGEMPDAHLYGDEGSNTIVNTAKAVSGLHLPNMAKLGLGNLDDIPGVEPVKPAEGIYGKMMEKSPGKDTTTGHWEIAGVILKKPFDLFPEGFPKELIEEFERRTGRKVIGNKPASGTEIIKELGPIHEKTGALIVYTSADSVFQIAAKKEIVPLEELYRYCEIARELLNEMGYKVARVIARPFTGEWPNYVRTPERKDFSLEPEGKTLLDVLTENGIPVYGVGKIADIFAGRGVTENYKTKDNNDGIDKTISLMKEKNHDCLIFTNLVDFDTKYGHRNDPVSYAKALEEFDARLPEIMHNLNEDDVLFITADHGCDPTTPSTDHSREMVPLLGYGGRLKKDVYVGIRETFADLGQTIADIFGVPPLENGTSFKNLIWE,seq_57b7ba3f78976aef,glyoxylate +fold5_WT_idx013707,test,OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,MGVDPLWYKDAVIYQLHVRSFYDANDDGYGDFEGLRQKLPYLEALGVNTLWLMPFFQSPLRDDGYDISDYYQILPVHGSLEDFKRFLDEAHEMGLRVIVELVLNHTSIDHPWFQEARKPGSPMRDWYVWSDTPEKYKGVRVIFQDFETSNWTFDPVAGAYYWHRFYHHQPDLNWDNPEVEKAMQEVMFFWADLGVDGFRLDAIPYLYEREGTSCENLPETIAAVKRLRAALEKRYGPGKILLAEANMWPEETLPYFGEGDGVHMAYNFPLMPRIFMALRREDRRPIEAMLQETEGIPESAQWALFLRNHDELTLEKVTEEEREFLWEIYAPDPRFRINLGIRRRLMPLLGGDRRRYELLQALLLTLKGSPILYYGDEIGMGDNPFLGDRNGVRTPMQWYADRNAGFSRAPYHRLFLPPVSEGPYSYHFVNVEAQQDNPHSLLNFNRRLLALRKRYAQVFGQGTLTLLPVENRRILAYLRTYGEERLLVVANLSRYTQAFHLPLEAFQGLVPIELFSQNPFPPVTQPLYPMTLGPHGFTLFALALPETIRVSAPDWAEEVTPEMLPQVPMEEGLESLFVETMADERARAAFLKALVQWLGERSWLALKPQRGELYDALRFQKTSPLYLTLLQLEHHGRTLVFLPLAWDAEERESSGAFARTRPREGYLYELSQDAGFYALLLRRLKEGFQGRSLKAYYRGEHRGPVPEELTLLRPGLAAGDGVWLQLGLVQDGGLNRTLETLPRLDLPWILPPEGQLVWERGRERRVLALTGPLPEGKPQEAFALVQTLAAEGLARLRGQRLEEGGAGLLVEALRELESLARLLGVRLALLHQRLKQVEGEGEGVPLLGRGLGAFLEVSGELYLLALGPRGWGSPLEDLARMAYDLERAVELAWESLGEEEEGMSQAVGAFVVEALLGAYQDTVPEPLDLEAWPGVMASWAEVQLQREERSIRLRILRRWKERAR,seq_e0e3b03a7fe9651c,udp-glucuronic acid +fold5_WT_idx013709,test,OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,MGVDPLWYKDAVIYQLHVRSFYDANDDGYGDFEGLRQKLPYLEALGVNTLWLMPFFQSPLRDDGYDISDYYQILPVHGSLEDFKRFLDEAHEMGLRVIVELVLNHTSIDHPWFQEARKPGSPMRDWYVWSDTPEKYKGVRVIFQDFETSNWTFDPVAGAYYWHRFYHHQPDLNWDNPEVEKAMQEVMFFWADLGVDGFRLDAIPYLYEREGTSCENLPETIAAVKRLRAALEKRYGPGKILLAEANMWPEETLPYFGEGDGVHMAYNFPLMPRIFMALRREDRRPIEAMLQETEGIPESAQWALFLRNHDELTLEKVTEEEREFLWEIYAPDPRFRINLGIRRRLMPLLGGDRRRYELLQALLLTLKGSPILYYGDEIGMGDNPFLGDRNGVRTPMQWYADRNAGFSRAPYHRLFLPPVSEGPYSYHFVNVEAQQDNPHSLLNFNRRLLALRKRYAQVFGQGTLTLLPVENRRILAYLRTYGEERLLVVANLSRYTQAFHLPLEAFQGLVPIELFSQNPFPPVTQPLYPMTLGPHGFTLFALALPETIRVSAPDWAEEVTPEMLPQVPMEEGLESLFVETMADERARAAFLKALVQWLGERSWLALKPQRGELYDALRFQKTSPLYLTLLQLEHHGRTLVFLPLAWDAEERESSGAFARTRPREGYLYELSQDAGFYALLLRRLKEGFQGRSLKAYYRGEHRGPVPEELTLLRPGLAAGDGVWLQLGLVQDGGLNRTLETLPRLDLPWILPPEGQLVWERGRERRVLALTGPLPEGKPQEAFALVQTLAAEGLARLRGQRLEEGGAGLLVEALRELESLARLLGVRLALLHQRLKQVEGEGEGVPLLGRGLGAFLEVSGELYLLALGPRGWGSPLEDLARMAYDLERAVELAWESLGEEEEGMSQAVGAFVVEALLGAYQDTVPEPLDLEAWPGVMASWAEVQLQREERSIRLRILRRWKERAR,seq_e0e3b03a7fe9651c,gallate +fold5_WT_idx013778,test,N[C@@H](Cc1ccc(O)cc1)C(=O)O,MGDAPSPEEKLHLITRNLQEVLGEEKLKEILKERELKVYWGTATTGKPHVAYFVPMSKIADFLKAGCEVTILFADLHAYLDNMKAPWELLELRTSYYENVIKAMLESIGVPLEKLKFIKGTDYQLSKEYTLDVYRLSSVVTQHDAKKAGAEVVKQVEHPLLSGLLYPGLQALDEEYLKVDAQFGGVDQRKIFTFAEKYLPALGYSKRVHLMNPMVPGLTGSKMSSSEEESKIDLLDRKEDVKKKLKKAFCEPGNVENNGVLSFIKHVLFPLKSEFVILRDEKWGGNKTYTVYLELEKDFAAEVVHPGDLKNSVEVALNKLLDPIREKFNTPALKKLASAAYPDPPKQKPTAKGPAKNSEPEEIIPSRLDIRVGKIVSVEKHPDADSLYVEKIDVGEAEPRTVVSGLVQFVPKEELQDRLVVVLCNLKPQKMRGVDSQGMLLCASIEGVSRQVEPLDPPEGSAPGERVFVKGYEKGQPDEELKPKKKVFEKLQADFRISEECIAQWKQTNFMTKLGCISCKSLKGGNIS,seq_f7987482f32a1c7d,d-glycerate +fold5_WT_idx014100,test,O=C([O-])CCC(=O)[O-],MNKGENMNLEMWVQNISATFPWYAQLLRDKQADLSRLESLPLITEELLTQHYYHAENSFPGEHHSYLTSGTTSGKRKRIFYSDNDQRIYLQQRMDIIRDFCGEGHTRACADLGTGHAAATAGEIFQAMGCDVELIDFTRPIEQHIEVLNRFKPDIFFTMPMILDSLIATGKLDFQPKRIILLGDVASLNWQNKVADYFHIQPAQVLDLFGSIEIGSIAFYNHAQKRYQFDSYVRPEVVPVQSLYPGAKYGGDGGILLLTSFAREYFPAVRFVTNDLIEGFAQENVGGRTVYTYQRCLGRFAGEFKHGEKINLSDISDALANNLPYHKYDLADHEGGLVIRIAAKSIPTEVIEAIKHDLLARNPDIAQMISSGLVGDIRIQCVDAQEITGNVSKRRY,seq_eca1c04dec5145d0,5-phospho-alpha-d-ribose 1-diphosphate +fold5_WT_idx014149,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MGKRMVVVGGVAGGASAAAKAKRENPELEVVVYEKSGWVSYGACGLPYVLSGEIPRLERLVARTPEEFRKQGVLVHTRHEVVDVDYELRTLTVHDHAEGRTFQDRFDHLVLATGARPSLPPIPGTEQEGVYTLRTMEDGERLLKALPQARRAAILGAGYIGLEAAEAFRKRGLQVTLLEAKDRPLPHWDPEVGALLKEELERHGVEVWTGVKVEAFRGMGRVEAVETSEGVVPADLVLLATGIRPNTELAQAMGVALGPTGAIATDERMRTNLEGVYAAGDVAESFHRVLKRPYWLPLGDVANKHGRTAGSVIAGREARFLGVVGTAIFKAFDLAVATTGLSLEGALKEGFWAKKVFIQSRDGAHYYPGSGPLWVELVYEEGTGRLLGGAVVARGHGALRIDVLAALLHREGSVEDLLALDLAYAPPFSPVWDPLLIAAQQAR,seq_c8986629b32ebfaf,"5,10-dihydrophenazine 1-carboxylate" +fold5_WT_idx014150,test,COC1=C(OC)C(=O)C(CC=C(C)C)=C(C)C1=O,MLVKFRKCGQANIFRSISNVRKIYNVAKNNLKNNKDIERKEKIIILGSGWGGFNFLLNIDFKKYDVTLISPRNYFTFTPLLPCLCSGTLSVNVCTESIRNFLRKKNGYCGNYLQLECTDVFYEDKYINCIDIENNKVKLFYDYLIIAVGAKTNTFNINGVDKYAYFVKDIDDALKIRKKFLDILEKCTLPNISNEEKKKMLHVAVVGGGPTGVEVTAEFADFINKEVKINYKDIFNFISISIIEGGNNLLPTFTQNISDFTKENFHNLNINVLTNYYVIDVDKHSFHIQSSLNKNEKKKLSYGLLIWASGLAQTTLIQKFLKTIPVQANNAILKVDEKLRVIGIPSNNIYAIGDCKKIQPKLLHEHTNEIIKILTGNKLTSEALKLKQSELTKTFPQLSISKWDYEKNKKGEMTPQQFHDYLFEIDKNYKSPTPTAQNAKQEAYYLSNVFNNFIHTNQKFNIPSFIEKWKGSLAYIGNHQVVADLPYYELKGGRFSSTFWKVVYIQLLLSWKSRFHFFIDFIKTKWYGRPFIK,seq_64d6632bec2db094,l-tryptophan +fold5_WT_idx014157,test,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,MVKDTYISSASKTPPMERTVRVTGMTCAMCVKSIETAVGSLEGVEEVRVNLATETAFIRFDEKRIDFETIKRVIEDLGYGVVDEQAAVSAEVEHLSRMKRKLYVAAFAGVLLLFLAHFISLPYEDFVQLLIALPAIFYSGSSIFKAAFSALRRRTLNMDVMYSMGVGAAFLASVLSTAGVLPREYSFYETSVLLLAFLLLGRTLEARAKSRTGEAIKKLVGLQAKTAVVIRDGKEIAVPVEEVAVGDIVIVRPGEKIPVDGVVVEGESYVDESMISGEPVPVLKSKGDEVFGATINNTGVLKIRATRVGGETLLAQIVKLVEDAMGSKPPIQRLADKVVAYFIPTVLLVAISAFIYWYFIAHAPLLFAFTTLIAVLVVACPCAFGLATPTALTVGMGKGAELGILIKNADALEVAEKVTAVIFDKTGTLTKGKPEVTDLVPLNGDERELLRLAAIAERRSEHPIAEAIVKKALEHGIELGEPEKVEVIAGEGVVADGILVGNKRLMEDFGVAVSNEVELALEKLEREAKTAVIVARNGRVEGIIAVSDTLKESAKPAVQELKRMGIKVGMITGDNWRSAEAISRELNLDLVIAEVLPHQKSEEVKKLQAKEVVAFVGDGINDAPALAQADLGIAVGSGSDVAVESGDIVLIRDDLRDVVAAIQLSRKTMSKIKQNIFWALIYNVILIPAAAGLLYPIFGVVFRPEFAGLAMAMSSVSVVANSLLLRNYVPPIRRGGDSVEKIVLELSGLSCHHCVARVKKALEEAGAKVEKVDLNEAVVAGNKEDVDKYIKAVEAAGYQAKLRS,seq_82fea28e76bd9f1a,validamine 7-phosphate +fold5_WT_idx014158,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MVKDTYISSASKTPPMERTVRVTGMTCAMCVKSIETAVGSLEGVEEVRVNLATETAFIRFDEKRIDFETIKRVIEDLGYGVVDEQAAVSAEVEHLSRMKRKLYVAAFAGVLLLFLAHFISLPYEDFVQLLIALPAIFYSGSSIFKAAFSALRRRTLNMDVMYSMGVGAAFLASVLSTAGVLPREYSFYETSVLLLAFLLLGRTLEARAKSRTGEAIKKLVGLQAKTAVVIRDGKEIAVPVEEVAVGDIVIVRPGEKIPVDGVVVEGESYVDESMISGEPVPVLKSKGDEVFGATINNTGVLKIRATRVGGETLLAQIVKLVEDAMGSKPPIQRLADKVVAYFIPTVLLVAISAFIYWYFIAHAPLLFAFTTLIAVLVVACPCAFGLATPTALTVGMGKGAELGILIKNADALEVAEKVTAVIFDKTGTLTKGKPEVTDLVPLNGDERELLRLAAIAERRSEHPIAEAIVKKALEHGIELGEPEKVEVIAGEGVVADGILVGNKRLMEDFGVAVSNEVELALEKLEREAKTAVIVARNGRVEGIIAVSDTLKESAKPAVQELKRMGIKVGMITGDNWRSAEAISRELNLDLVIAEVLPHQKSEEVKKLQAKEVVAFVGDGINDAPALAQADLGIAVGSGSDVAVESGDIVLIRDDLRDVVAAIQLSRKTMSKIKQNIFWALIYNVILIPAAAGLLYPIFGVVFRPEFAGLAMAMSSVSVVANSLLLRNYVPPIRRGGDSVEKIVLELSGLSCHHCVARVKKALEEAGAKVEKVDLNEAVVAGNKEDVDKYIKAVEAAGYQAKLRS,seq_82fea28e76bd9f1a,"2-methyl-1-(2,4,6-trihydroxyphenyl)propan-1-one" diff --git a/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold5_seqid_leq_90/catpred_input_input.csv b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold5_seqid_leq_90/catpred_input_input.csv new file mode 100644 index 00000000..2f743c22 --- /dev/null +++ b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold5_seqid_leq_90/catpred_input_input.csv @@ -0,0 +1,275 @@ +pair_id,split,SMILES,sequence,pdbpath,substrate_name +fold5_WT_idx000351,test,CC(C)=CCC/C(C)=C/CO,MAKSPETEHPVKALGWAATDNSGTFSPFNFSRRATGERDVQFRVLYCGVCHSDLHMVKNEWGVTHYPIVPGHEIVGIVTEVGSKVEKVKIGDKVGVGVLVGSCRQCDQCSNDLENYCYKQILTYGAPYLDGTIARGGYSDIMVADEHFIIRWPENFPLDAGAPLLCAGITTYSPLKYFGLDKPGLRVGVNGLGGLGHVAVKFAKAFGTKVTVISTSLSKKEEAMQHLGVDEFVVSTDPQQMQAAVGTLDGIIDTVSAPHPIVPLLSLLKPHGKLIVVGLPDKPLQLPVFPLIQGRRTIAGSGIGGLKETQEMIDFAAKNNIVADVEVIPIDYINTAMDRLLKSDVKYRFVIDVEKSLKPQ,seq_ca0172fc923b8fef,nad+ +fold5_WT_idx000353,test,OC/C=C/c1ccccc1,MAKSPETEHPVKALGWAATDNSGTFSPFNFSRRATGERDVQFRVLYCGVCHSDLHMVKNEWGVTHYPIVPGHEIVGIVTEVGSKVEKVKIGDKVGVGVLVGSCRQCDQCSNDLENYCYKQILTYGAPYLDGTIARGGYSDIMVADEHFIIRWPENFPLDAGAPLLCAGITTYSPLKYFGLDKPGLRVGVNGLGGLGHVAVKFAKAFGTKVTVISTSLSKKEEAMQHLGVDEFVVSTDPQQMQAAVGTLDGIIDTVSAPHPIVPLLSLLKPHGKLIVVGLPDKPLQLPVFPLIQGRRTIAGSGIGGLKETQEMIDFAAKNNIVADVEVIPIDYINTAMDRLLKSDVKYRFVIDVEKSLKPQ,seq_ca0172fc923b8fef,nad+ +fold5_WT_idx000442,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MPNKITKEALTFDDVSLIPRKSSVLPSEVSLKTQLTKNISLNIPFLSSAMDTVTESQMAIAIAKEGGIGIIHKNMSIEAQRKEIEKVKTYKFQKTINTNGDTNEQKPEIFTAKQHLEKSDAYKNAEHKEDFPNACKDLNNKLRVGAAVSIDIDTIERVEELVKAHVDILVIDSAHGHSTRIIELIKKIKTKYPNLDLIAGNIVTKEAALDLISVGADCLKVGIGPGSICTTRIVAGVGVPQITAICDVYEACNNTNICIIADGGIRFSGDVVKAIAAGADSVMIGNLFAGTKESPSEEIIYNGKKFKSYVGMGSISAMKRGSKSRYFQLENNEPKKLVPEGIEGMVPYSGKLKDILTQLKGGLMSGMGYLGAATISDLKINSKFVKISHSSLKESHPHDVFSIT,seq_d7bc794e5ba5658a,benzyl alcohol +fold5_WT_idx000549,test,O=C([O-])C(=O)[C@@H](O)[C@H](O)[C@H](O)CO,MKPSVILYKALPDDLLQRLQEHFTVHQVANLSPQTVEQNAAIFAEAEGLLGSNENVNAALLEKMPKLRATSTISVGYDNFDVDALTARKILLMHTPTVLTETVADTLMALVLSTARRVVEVAERVKAGEWTASIGPDWYGTDVHHKTLGIVGMGRIGMALAQRAHFGFNMPILYNARRHHKEAEERFNARYCDLDTLLQESDFVCLILPLTDETHHLFGAEQFAKMKSSAIFINAGRGPVVDENALIAALQKGEIHAAGLDVFEQEPLSVDSPLLSMANVVAVPHIGSATHETRYGMAACAVDNLIDALQGKVEKNCVNPHVAD,seq_faf1d72315934efb,nadp+ +fold5_WT_idx000633,test,O=C(O)C(=O)Cc1ccccc1,MKIFAYGIRDDEKPSLEEWKAANPEIEVDYTQELLTPETAKLAEGSDSAVVYQQLDYTRETLTALANVGVTNLSLRNVGTDNIDFDAAREFNFNISNVPVYSPNAIAEHSMLQLSRLLRRTKALDAKIAKRDLRWAPTTGREMRMQTVGVIGTGHIGRVAINILKGFGAKVIAYDKYPNAELQAEGLYVDTLDELYAQADAISLYVPGVPENHHLINADAIAKMKDGVVIMNAARGNLMDIDAIIDGLNSGKISDFGMDVYENEVACSMKIGLVKNSPDAKIADLIARENVMITPHTAFYTTKAVLEMVHQSFDAAVAFAKGEKPAIAVEY,seq_1aa5e315b8e74970,d-erythrose +fold5_MD_idx000641,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSVGKPLPHDSARAHVTGQARYLDDLPCPANTLHLAFGLSTEASAAITGLDLEPVRESPGVIAVFTAADLPHDNDASPAPSPEPVLATGEVHFVGQPIFLVAATSHRAARIAARKARITYAPRPAILTLDQALAADSRFEGGPVIWARGDVETALAGAAHLAEGCFEIGGQEHFYLEGQAALALPAEGGVVIHCSSQHPSEIQHKVAHALGLAFHDVRVEMRRMGGGFGGKASQGNHLAIACAVAARATGRPCKMRYDRDDDMVITGKRHDFRIRYRIGADASGKLLGADFVHLARCGWSADLSLPVCDRAMLHADGSYFVPALRIESHRLRTNTQSNTAFRGFGGPQGALGMERAIEHLARGMGRDPAELRALNFYDPPERGGLSAPPSPPEPIATKKTQTTHYGQEVADCVLGELVTRLQKSANFTTRRAEIAAWNSTNRTLARGIALSPVKFGISFTLTHLNQAGALVQIYTDGSVALNHGGTEMGQGLHAKMVQVAAAVLGIDPVQVRITATDTSKVPNTSATAASSGADMNGMAVKDACETLRGRLAGFVAAREGCAARDVIFDAGQVQASGKSWRFAEIVAAAYMARISLSATGFYATPKLSWDRLRGQGRPFLYFAYGAAITEVVIDRLTGENRILRTDILHDAGASLNPALDIGQIEGAYVQGAGWLTTEELVWDHCGRLMTHAPSTYKIPAFSDRPRIFNVALWDQPNREETIFRSKAVGEPPFLLGISAFLALHDACAACGPHWPDLQAPATPEAVLAAVRGAEGRA,seq_3e0cb9d363dd6077,d-threose +fold5_WT_idx000739,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MAPKSSTRVPLSVKGPIDCPYEGKEMLNLPQFNRGTAFTAEERDLFNLVGNLPAALQTLQNQVDRAYDQYSSISTALGKNTFLMSLKVQNEVLYFKLLQDHLKEMFSIIYTPTESEAIEHYSRLFRRPEGCFLNINHPEYIERSLAAWGTEEDIDYIIVSDGEEILGIGDQGVGAIGISSAKAVLMTLCAGVHPSRCIPVALDVGTDNEQLLEDELYLGNRHNRVRGGRYDKFVDDFVQCVKKLYPRAVLHFEDFGLPNARRLLDTYRPRLACFNDDVQGTGAVTLAALSSAVRVAGIDFRDLRTVIFGAGTAGTGIADQLRDFLNTQGISKQQVIDHIWLVDKPGLLLKSMHDKLTSAQRPYAASDDRWKEIDTKSLSEIVKKVKPHVLIGCSTKPKAFNEAVLREMAKHVERPIVFPLSNPTRLHEATPAEIFKYTDGKALVATGSPFDPVDGKEIAENNNCFVYPGIGMGSILSRADRVTETMIAAVVKELASLAPSEKDPTGALLPDVADIRDISAKIATAVVLQALEEGTARVEEIEGIKVPRDRDHCLEWVKEQMWQPEYRPLRKV,seq_0b5a4625d97106ec,nad+ +fold5_WT_idx000750,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MEKVTNSDLKSSVDGGVVDVYGEDSATIEHNITPWSLSVSSGYSLLRDPRYNKGLAFTEKERDTHYLRGLLPPVVLDQKLQEKRLLNNIRQYQFPLQKYMALTELQERNERLFYKLLIDNVEELLPIVYTPTVGEACQKFGSIFRRPQGLFISLKDKGKILDVLKNWPERNIQVIVVTDGERILGLGDLGCQGMGIPVGKLALYSALGGVRPSACLPVTIDVGTNNEKLLNDEFYIGLRQKRATGQEYSELLNEFMSAVKQNYGEKVLIQFEDFANHNAFELLAKYSDTHLVFNDDIQGTASVVLAGLVSAQKLTNSPLAEHTFLFLGAGEAGTGIAELIALYMSKQMNASVEESRKKIWLVDSKGLIVNSRKDSLQDFKKPWAHEHEPVKDLLGAIKAIKPTVLIGSSGVGRSFTKEVIEAMSSINERPLIMALSNPTTQSECTAEEAYTWSKGRAIFASGSPFDPVEYEGKVFVSTQANNAYIFPGFGLGLVISGAIRVHDDMLLAAAEALAGQVSKENYEKGMIYPSFSSIRKISAQIAANVATKAYELGLAGRLPRPKDIVKCAESSMYSPTYRLYR,seq_a4ec4d89491a9c46,l-altritol +fold5_WT_idx000756,test,O=C=O,MEKVTNSDLKSSVDGGVVDVYGEDSATIEHNITPWSLSVSSGYSLLRDPRYNKGLAFTEKERDTHYLRGLLPPVVLDQKLQEKRLLNNIRQYQFPLQKYMALTELQERNERLFYKLLIDNVEELLPIVYTPTVGEACQKFGSIFRRPQGLFISLKDKGKILDVLKNWPERNIQVIVVTDGERILGLGDLGCQGMGIPVGKLALYSALGGVRPSACLPVTIDVGTNNEKLLNDEFYIGLRQKRATGQEYSELLNEFMSAVKQNYGEKVLIQFEDFANHNAFELLAKYSDTHLVFNDDIQGTASVVLAGLVSAQKLTNSPLAEHTFLFLGAGEAGTGIAELIALYMSKQMNASVEESRKKIWLVDSKGLIVNSRKDSLQDFKKPWAHEHEPVKDLLGAIKAIKPTVLIGSSGVGRSFTKEVIEAMSSINERPLIMALSNPTTQSECTAEEAYTWSKGRAIFASGSPFDPVEYEGKVFVSTQANNAYIFPGFGLGLVISGAIRVHDDMLLAAAEALAGQVSKENYEKGMIYPSFSSIRKISAQIAANVATKAYELGLAGRLPRPKDIVKCAESSMYSPTYRLYR,seq_a4ec4d89491a9c46,d-mannitol +fold5_WT_idx000809,test,O=C(O)CC(C(=O)O)C(O)C(=O)O,MQYEKVKPPENGEKIRYENGKLIVPDNPIIPYFEGDGIGKDVVPAAIRVLDAAADKIGKEVVWFQVYAGEDAYKLYGNYLPDDTLNAIKEFRVALKGPLTTPVGGGYRSLNVTIRQVLDLYANVRPVYYLKGVPSPIKHPEKVNFVIFRENTEDVYAGIEWPRGSEEALKLIRFLKNEFGVTIREDSGIGIKPISEFATKRLVRMAIRYAIENNRKSVTLVHKGNIMKYTEGAFRDWGYEVAKQEFGEYCITEDELWDKYGGKQPEGKIVVKDRIADNMFQQILTRTDEYDVIALPNLNGDYLSDAAAALIGGLGIAPGSNIGDGIGVFEPVHGSAPKYAGQNKVNPTAEILTGALMFEYIGWKDASEMIKKAVEMTISSGIVTYDIHRHMGGTKVGTREFAEAVVENLQSL,seq_284554af144fd2b8,sepiapterin +fold5_MD_idx000909,test,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MATIFSGGSVSPFLFHTNKGTSFTPKAPILHLKRSFSAKSVASVGTEPSLSPAVQTFWKWLQEEGVITAKTPVKASVVTEGLGLVALKDISRNDVILQVPKRLWINPDAVAASEIGRVCSELKPWLSVILFLIRERSREDSVWKHYFGILPQETDSTIYWSEEELQELQGSQLLKTTVSVKEYVKNECLKLEQEIILPNKRLFPDPVTLDDFFWAFGILRSRAFSRLRNENLVVVPMADLINHSAGVTTEDHAYEVKGAAGLFSWDYLFSLKSPLSVKAGQQVYIQYDLNKSNAELALDYGFIEPNENRHAYTLTLEISESDPFFDDKLDVAESNGFAQTAYFDIFYNRTLPPGLLPYLRLVALGGTDAFLLESLFRDTIWGHLELSVSRDNEELLCKAVREACKSALAGYHTTIEQDRELKEGNLDSRLAIAVGIREGEKMVLQQIDGIFEQKELELDQLEYYQERRLKDLGLCGENGDILGDLGKFF,seq_ecfd8d80f011f6af,nadph +fold5_WT_idx001001,test,CCCCO,MKKPLRTSLLMLCLATPLAALAAGVDEAAIRATEQAGGEWLSHGRTYAEQRFSPLKQIDASNVRSLGLAWYMDLDNTRGLEATPLFHDGVIYTSMSWSRVIAVDAASGKELWRYDPEVAKVKARTSCCDAVNRGVALWGDKVYVGTLDGRLIALDAKTGKAIWSQQTTDPAKPYSITGAPRVVKGKVIIGNGGAEYGVRGFVSAYDADTGKLAWRFYTVPGDPALPYEHPELREAAKTWQGDQYWKLGGGGTVWDSMAYDPELDLLYVGTGNGSPWNREVRSPGGGDNLYLSSILAIRPDTGKLAWHYQVTPGDSWDFTATQQITLAELNIDGKPRKVLMQAPKNGFFYVLDRTNGKLISAEKFGKVTWAEKVDLATGRPVEAPGVRYEKEPIVMWPSPFGAHNWHSMSFNPGTGLVYIPYQEVPGVYRNEGKDFVTRKAFNTAAGFADATDVPAAVVSGALLAWDPVKQKAAWKVPYPTHWNGGTLSTAGNLVFQGTAAGQMHAYSADKGEALWQFEAQSGIVAAPMTFELAGRQYVAIMAGWGGVATLTGGESMNLPGMKNRSRLLVFALDGKAQLPPPAPAPAKVERVPQPVTAAPEQVQAGKQLYGQFCSVCHGMGTISGGLIPDLRQSSDATREHFQQIVLQGALKPLGMPSFDDSLKPEEVEQIKLYVMSREYEDYMARHKAAP,seq_14e1d378e4acf30b,menadione +fold5_WT_idx001048,test,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MELEKFVDPMPIMKTAIPKKTSKDGDYYEIEMKEFSQKLHRDLNPTRLWGYDGQFPGPTIEVMRGKPARIKWMNNLPDTHFLPIDRSIHHVAHEPEVRTVVHLHGSETTPASDGYPEAWFTKDFAEVGSFFEQETYEYPNDQRAATLWYHDHAMGITRLNVYAGLSGLYIIRDPREEQLNLPKGEFDIPLLIQDRSFNDDGSLFYPAQPANPAPNLPNPSVLPFFVGDTILVNGKVWPYLQVEPRKYRFRILNGSNSRSYQLALDSEAPFYQIASDGGLLRRTVSLQAFDIRPAERIEAIIDFSKFEGQTITLKNNASTDATADVMQFQVVLPLSGEDTSIIPQNLSYIPSLQQNDVKRIRNLKISGTTDEYGRPLLLLNNKLWSDPVEEKPCLGTTEIWSFVNVTNVPHPMHIHLVQFQLLDHRAFNVELYNENGQIELVGPTIPPKINERGWKDTITAPAGQITRVIARFAPFSGYYVWHCHILEHEDYDMMRPFVVIDPKTEKERR,seq_1913344358426518,menadiol +fold5_WT_idx001070,test,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,GPSTDLVIGNKGFDGGIDSAILR,seq_83de11889cdd5a0d,nadph +fold5_WT_idx001076,test,Oc1ccccc1O,MLAFDFFLQASAGSILPLQALAKADPLEVAEPVTAQILPEGEGTTAMLGFMGSTPGPELRARQGEQFDIDVQNRIEEGSAVHWHGARRDDNMDGVPVMTQDLIEPGDEKEYSFAAPDAATIWYHSHQGSAEQVARGTRGPLIVEMGPPDVDHGDLTVLPDWWIIHEDGVLSDEFTNMSGDAHRGYLGNFARASLSPVEEVAGDDRVRSRVINAATDRIFPLGRQGVDGTVVGLDGMTLVSPRQPSDLTLAPAQRADHIMDATSPDPVGFGLISRDGRYFLPAHDVFGSNTARWPFWIVPLLPNLADEPDAKGHVTLTMGTEDTPLHPLPQAGMMSANIWAFNFLEILPDAPFHSPKRGETHRIQLYNDTGFPHGIHLHGHHFAADGADGSLGFLRDTTLVPAGEQRDLNCVFDNPGRWLVHCHMLGMALGGMDTWVPDAPL,seq_e8627e94f5bb13e2,5-amino-6-(5'-phosphoribosylamino)uracil +fold5_WT_idx001177,test,OO,MADSRDPASDQMQHWKEQRAAQKADVLTTGAGNPVGDKLNVITVGPRGPLLVQDVVFTDEMAHFDRERIPERVVHAKGAGAFGYFEVTHDITKYSKAKVFEHIGKKTPIAVRFSTVAGESGSADTVRDPRGFAVKFYTEDGNWDLVGNNTPIFFIRDPILFPSFIHSQKRNPQTHLKDPDMVWDFWSLRPESLHQVSFLFSDRGIPDGHRHMNGYGSHTFKLVNANGEAVYCKFHYKTDQGIKNLSVEDAARLSQEDPDYGIRDLFNAIATGKYPSWTFYIQVMTFNQAETFPFNPFDLTKVWPHKDYPLIPVGKLVLNRNPVNYFAEVEQIAFDPSNMPPGIEASPDKMLQGRLFAYPDTHRHRLGPNYLHIPVNCPYRARVANYQRDGPMCMQDNQGGAPNYYPNSFGAPEQQPSALEHSIQYSGEVRRFNTANDDNVTQVRAFYVNVLNEEQRKRLCENIAGHLKDAQIFIQKKAVKNFTEVHPDYGSHIQALLDKYNAEKPKNAIHTFVQSGSHLAAREKANL,seq_21674f408b82abdb,butanal +fold5_WT_idx001219,test,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MSEFKGCPMGHGAAPQNGDGGDSGDTGNGWHGAQMDFARDMSYGDYLGLDQILSAQHPLSPDHNEMLFIVQHQTTELWMKLMLHELRAARDGVKSDQLQPAFKMLARVSRIMDQLVQAWNVLATMTPPEYSAMRPYLGASSGFQSYQYREIEFILGNKNAAMLRPHAHRPEHLELVETALHTPSMYDEAIRLMARRGFQIDPEVVERDWTQPTQYNASVEAAWLEVYRNPSAHWELYELGEKFVDLEDAFRQWRFRHVTTVERVIGFKRGTGGTEGVSYLRRMLDVVLFPELWKLRTDL,seq_2429e61195e9b14b,nad+ +fold5_MD_idx001257,test,CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O,MSWIKEGELSLWERFCANIIKAGPMPKHIAFIMDGNRRYAKECQVERQEGHSQGFNKLAETLRWCLNLGILEVTVYAFSIENFKRSKSEVDGLMDLARQKFSRLMEEKEKLQKHGVCIRVLGDLHLLPLDLQELIAQAVQATKNYNKCFLNVCFAYTSRHEISNAVREMAWGVEQGLLDPSDISESLLDKCLYTNRSPHPDILIRTSGEVRLSDFLLWQTSHSCLVFQPVLWPEYTFWNLFEAILQFQMNHSVLQKARDMYAEERKRQQLERDQATVTEQLLREGLQASGDAQLRRTRLHKLSARREERVQGFLQALELKRADWLARLGTASA,seq_b557cfd328ca3cc9,estrone +fold5_WT_idx001263,test,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MLPPVPALADYGISPDHGFLPPEPPLDVLPDPFYARWEWMVSNLQSLLLSRRIRDVVDQMPILSTSYLQSEGEWRRAYVVLGFILHGYVWGGSKPSERIPPQITIPLLEVCKHLELPPVATYAGVCLWNYRSIFPEEAADDVSNLSCLNTFTGSLDEQWFYLISVAIEARGAPSLSLALQAIAAARAGNSLVVTESLQKLAEVIDEVGALLERMYENCDPYVFYHRIRPYLAGSKNMADAGLPHGLLYDDGSTKPEYRQYGGGSNAQSSLIQFWDIALGVEHRPTGETRSETDKDDKEGVTGAPRHGFIHEMRSYMPGPHRRFLEHVSTVANIREYVEARRSDKALCIAYDACLSMLRTLRDKHIQMVSRYIIIPSRDAKGRAPRSSSPRRHAATTNLANTRNSDGKNKKLRGTGGTALIPFLKQARDETGEPAIDAWARRLLSNAPTEASFAALSKVGEHPDGHLQVVGLSGTWAADDSEGGICHW,seq_0a1a2326836f1d2d,4-nitroacetophenone +fold5_WT_idx001314,test,O=O,MTLSEDTLRAVEATAGLIAAQGIEFTRAFYERMLTKNEELKNIFNLAHQRTLRQPKALLDSLVAYALNIRRINELYELKGKGLPVPPEHWAELQGFFSAAERVANKHTSFGIQPAQYQIVGAHLLATIEDRITKDKDILAEWAKAYQFLADLFIKREEEIYAATEGCKGGWRQTRTFRVEEKTRVNEIICKFRLVPAEEGAGVVEHRPGQYLAIFVRSPEHFQHQQIRQYSIISAPNSAYYEIAVHRDEKGTVSRYLHDYVSTGDLLEVAPPYGDFFLRYLEADEQAPADTQASQEFQMLQSGAINFAAEKTMPIVLISGGIGQTPLLSMLRFLAQKEGKETARPIFWIHAAHNSRVRAFKEEVDAIRETALPSLRVVTFLSEVRATDREGEDYDFAGRINLDRISELTKLEADNANPHYFFVGPTGFMTAVEEQLKTKSVPNSRIHFEMFGPFKASH,seq_22e72b2633f3c68d,nadph +fold5_WT_idx001353,test,CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,MDPVVVLVLGLCCLLLLSIWKQNSGRGKLPPGPTPFPIIGNILQIDAKDISKSLTKFSECYGPVFTVYLGMKPTVVLHGYEAVKEALVDLGEEFAGRGSVPILEKVSKGLGIAFSNAKTWKEMRRFSLMTLRNFGMGKRSIEDRIQEEARCLVEELRKTNASPCDPTFILGCAPCNVICSVIFHNRFDYKDEEFLKLMESLNENVRILSSPWLQVYNNFPALLDYFPGIHKTLLKNADYIKNFIMEKVKEHQKLLDVNNPRDFIDCFLIKMEQENNLEFTLESLVIAVSDLFGAGTETTSTTLRYSLLLLLKHPEVAARVQEEIERVIGRHRSPCMQDRSRMPYTDAVIHEIQRFIDLLPTNLPHAVTRDVRFRNYFIPKGTDIITSLTSVLHDEKAFPNPKVFDPGHFLDESGNFKKSDYFMPFSAGKRMCVGEGLARMELFLFLTSILQNFKLQSLVEPKDLDITAVVNGFVSVPPSYQLCFIPI,seq_c0177a2a692ec575,nadph +fold5_WT_idx001358,test,CCOc1ccc2c(C(F)(F)F)cc(=O)oc2c1,MELSVLLFLALLTGLLLLLVQRHPNTHDRLPPGPRPLPLLGNLLQMDRRGLLKSFLRFREKYGDVFTVHLGPRPVVMLCGVEAIREALVDKAEAFSGRGKIAMVDPFFRGYGVIFANGNRWKVLRRFSVTTMRDFGMGKRSVEERIQEEAQCLIEELRKSKGALMDPTFLFQSITANIICSIVFGKRFHYQDQEFLKMLNLFYQTFSLISSVFGQLFELFSGFLKYFPGAHRQVYKNLQEINAYIGHSVEKHRETLDPSAPKDLIDTYLLHMEKEKSNAHSEFSHQNLNLNTLSLFFAGTETTSTTLRYGFLLMLKYPHVAERVYREIEQVIGPHRPPELHDRAKMPYTEAVIYEIQRFSDLLPMGVPHIVTQHTSFRGYIIPKDTEVFLILSTALHDPHYFEKPDAFNPDHFLDANGALKKTEAFIPFSLGKRICLGEGIARAELFLFFTTILQNFSMASPVAPEDIDLTPQECGVGKIPPTYQIRFLPR,seq_a0f7fcbf3d000745,nadph +fold5_WT_idx001384,test,CCOc1ccc2ccc(=O)oc2c1,MGDSHVDTSSTVSEAVAEEVSLFSMTDMILFSLIVGLLTYWFLFRKKKEEVPEFTKIQTLTSSVRESSFVEKMKKTGRNIIVFYGSQTGTAEEFANRLSKDAHRYGMRGMSADPEEYDLADLSSLPEIDNALVVFCMATYGEGDPTDNAQDFYDWLQETDVDLSGVKFAVFGLGNKTYEHFNAMGKYVDKRLEQLGAQRIFELGLGDDDGNLEEDFITWREQFWPAVCEHFGVEATGEESSIRQYELVVHTDIDAAKVYMGEMGRLKSYENQKPPFDAKNPFLAAVTTNRKLNQGTERHLMHLELDISDSKIRYESGDHVAVYPANDSALVNQLGKILGADLDVVMSLNNLDEESNKKHPFPCPTSYRTALTYYLDITNPPRTNVLYELAQYASEPSEQELLRKMASSSGEGKELYLSWVVEARRHILAILQDCPSLRPPIDHLCELLPRLQARYYSIASSSKVHPNSVHICAVVVEYETKAGRINKGVATNWLRAKEPAGENGGRALVPMFVRKSQFRLPFKATTPVIMVGPGTGVAPFIGFIQERAWLRQQGKEVGETLLYYGCRRSDEDYLYREELAQFHRDGALTQLNVAFSREQSHKVYVQHLLKQDREHLWKLIEGGAHIYVCGDARNMARDVQNTFYDIVAELGAMEHAQAVDYIKKLMTKGRYSLDVWS,seq_4e097485fc20c28d,methylglyoxal +fold5_WT_idx001406,test,N=C(N)NCCC[C@H](N)C(=O)O,MEEKEILWNEAKAFIAACYQELGKEEEVKDRLADIKSEIDLTGSYVHTKEELEHGAKMAWRNSNRCIGRLFWNSLNVIDRRDVRTKEEVRDALFHHIETATNNGKIRPTITIFPPEEKGEKQVEIWNHQLIRYAGYESDGERIGDPASCSLTAACEELGWRGERTDFDLLPLIFRMKGDEQPVWYELPRSLVIEVPITHPDIEAFSDLELKWYGVPIISDMKLEVGGIHYNAAPFNGWYMGTEIGARNLADEKRYDKLKKVASVIGIAADYNTDLWKDQALVELNKAVLHSYKKQGVSIVDHHTAASQFKRFEEQEEEAGRKLTGDWTWLIPPISPAATHIFHRSYDNSIVKPNYFYQDKPYE,seq_5f261369c533f3f8,indole-3-acetaldehyde +fold5_WT_idx001475,test,[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+3],MKIRFVFILSVLISGVCCISKNVSRRVANRMTAHSRFLFVHDKYKRNKNFKLKNNKEENNFINLYTVKNPLKCKIVDKINLVRPNSPNEVYHLEINHNGLFKYLEGHTCGIIPYYNELDNNPNNQINKDHNIINTTNHTNHNNIALSHIKKQRCARLYSISSSNNMENLSVAIKIHKYEQTENAPNITNYGYCSGFIKNLKINDDIYLTGAHGYFNLPNDAIQKNTNFIFIATGTGISPYISFLKKLFAYDKNNLYNRNSNYTGYITIYYGVYNEDSILYLNELEYFQKMYPNNINIHYVFSYKQNSDATSFYVQDEIYKRKTEFLNLFNNYKCELYICGHKSIRYKVMDILKSHDQFDEKKKKRVHVEVY,seq_4cecaa903ab4afcd,p-nitrobenzaldehyde +fold5_WT_idx001514,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MASNMLSIANPSLRVYNKGFSEFSGLHTSSLPFGRKGSDDLMAFVSFQTNAVGGKRSSQNGVVEAKLKVAINGFGRIGRNFLRCWHGRKDSPLDVVVINDTGGVKQASHLLKYDSILGTFDADVKTAGDSAISVDGKVIKVVSDRNPVNLPWGDMGIDLVIEGTGVFVDRDGAGKHLQAGAKKVLITAPGKGDIPTYVVGVNEEGYTHADTIISNASCTTNCLAPFVKVLDQKFGIIKGTMTTTHSYTGDQRLLDASHRDLRRARAACLNIVPTSTGAAKAVALVLPNLKGKLNGIALRVPTPNVSVVDLVVQVSKKTFAEEVNAAFRESADNELKGILSVCDEPLVSIDFRCTDVSSTIDSSLTMVMGDDMVKVIAWYDNEWGYSQRVVDLADIVANKWQ,seq_2c12ba09cf6ab06e,"5alpha-androstane-3,17-dione" +fold5_WT_idx001571,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MTKLHFDTAEPVKITLPNGLTYEQPTGLFINNKFMKAQDGKTYPVEDPSTENTVCEVSSATTEDVEYAIECADRAFHDTEWATQDPRERGRLLSKLADELESQIDLVSSIEALDNGKTLALARGDVTIAINCLRDAAAYADKVNGRTINTGDGYMNFTTLEPIGVCGQIIPWNFPIMMLAWKIAPALAMGNVCILKPAAVTPLNALYFASLCKKVGIPAGVVNIVPGPGRTVGAALTNDPRIRKLAFTGSTEVGKSVAVDSSESNLKKITLELGGKSAHLVFDDANIKKTLPNLVNGIFKNAGQICSSGSRIYVQEGIYDELLAAFKAYLETEIKVGNPFDKANFQGAITNRQQFDTIMNYIDIGKKEGAKILTGGEKVGDKGYFIRPTVFYDVNEDMRIVKEEIFGPVVTVAKFKTLEEGVEMANSSEFGLGSGIETESLSTGLKVAKMLKAGTVWINTYNDFDSRVPFGGVKQSGYGREMGEEVYHAYTEVKAVRIKL,seq_3a3cc1b7476b91c7,1-deoxy-d-xylulose 5-phosphate +fold5_WT_idx001645,test,N[C@@H](CC1(C(=O)O)C=CC(O)C=C1)C(=O)[O-],MLLHFSPAKPLISPPNLRRNSPTFLISPPRSLRIRAIDAAQIFDYETQLKSEYRKSSALKIAVLGFGNFGQFLSKTLIRHGHDLITHSRSDYSDAANSIGARFFDNPHDLCEQHPDVVLLCTSILSTESVLRSFPFQRLRRSTLFVDVLSVKEFPKALFIKYLPKEFDILCTHPMFGPESGKHSWSGLPFVYDKVRIGDAASRQERCEKFLRIFENEGCKMVEMSCEKHDYYAAGSQFVTHTMGRVLEKYGVESSPINTKGYETLLDLVENTSSDSFELFYGLFMYNPNALEQLERLDMAFESVKKELFGRLHQQYRKQMFGGEVQSPKKTEQKLLNDGGVVPMNDISSSSSSSSSSS,seq_30c67122aa6d5b38,nadh +fold5_WT_idx001646,test,O=C(O)C(=O)CC1(C(=O)O)C=CC(O)C=C1,MLLHFSPAKPLISPPNLRRNSPTFLISPPRSLRIRAIDAAQIFDYETQLKSEYRKSSALKIAVLGFGNFGQFLSKTLIRHGHDLITHSRSDYSDAANSIGARFFDNPHDLCEQHPDVVLLCTSILSTESVLRSFPFQRLRRSTLFVDVLSVKEFPKALFIKYLPKEFDILCTHPMFGPESGKHSWSGLPFVYDKVRIGDAASRQERCEKFLRIFENEGCKMVEMSCEKHDYYAAGSQFVTHTMGRVLEKYGVESSPINTKGYETLLDLVENTSSDSFELFYGLFMYNPNALEQLERLDMAFESVKKELFGRLHQQYRKQMFGGEVQSPKKTEQKLLNDGGVVPMNDISSSSSSSSSSS,seq_30c67122aa6d5b38,3-hydroxypyruvate +fold5_MD_idx001665,test,N[C@@H](CS)C(=O)O,QKVLGRIQAQVLRSRATNALANVVRHEATSSRTAAKPAATSKEFRERQVRFNIKNEQTEGRPLYLDAQATTPMDPRVLDAMLPYLTNFYGNPHSRTHAYGWETESAVEKAREQVATLIGADPKEIIFTSGATESNNIAVKGVARFYGTKKRHVITTQTEHKCVLDSCRALENEGFKVTYLPVLANGLIDLQQLEETITSETSLVSIMTVNNEIGVRQPVDEIGKLCRSRRVFFHTDAAQAVGKVPLDVNAMNIDLMSISGHKIYGPKGVGALYVRRRPRVRLEPIQSGGGQERGLRSGTVPAPLAVGLGAAAELSLREMDYDKKWVDFLSNRLLDRISSALPHVIRNGDAKATYNGCLNLSFAYVEGESLLMALKDVALSSGSACTSASLEPSYVLRAIGTDEDLAHSSIRFGIGRFTTVEEVDYTADKCIKHVERLREMSPLWEMVQEGIDLKTIQWSQH,seq_13d9f17691ef0899,pyruvate +fold5_MD_idx001667,test,N[C@@H](CS)C(=O)O,STRRQAITLYRNLLRESEKLPSYNFRMYAARKIRDTFRANRSTRDFAEIDRQMAEGQQNLELIRRQVIIGHLYSADKLVIENKKTLKPSDD,seq_4349b9b514fdcf47,pyruvate +fold5_WT_idx001813,test,CSCC[C@H](N)C(=O)O,ADDKNPLEECFREDDYEEFLEIAKNGLKKTSNPKHIVYPVKPSEQLYEESLRDQLPTSMHRYPSMIQKIFFAGEYTANAHGWIDSTIK,seq_bdc119f4a4d86112,nad+ +fold5_WT_idx001901,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MTALSRTPVFDAADTAALLDYPALLATLARTVADYAAGEIVSPERLVVPLQAGGVMLSMPSSAHDLAIHKLVNVCPGNAARGLPTILGQVIACDATTGEMRFVLDGPTVTGRRTAAVTALGVQALHGTPREILLIGTGKQAANHAEAFTALFPDARLHVRGSRAASAAEFCAAHRAHAPQLMPLDGDAIPDAIDVVVTLTTSRTPVYRDAAREGRLVVGVGAFTADAAEIAADTVRRSRLVVDDPAGARHEAGDLIVANVDWQQVASLADVLNGTFARGGPMLFKTVGCAAWDLAACRTARDALAAREQR,seq_c9da6fd9e180a8f0,nad+ +fold5_WT_idx001975,test,O=N[O-],MAEQMQISRRTILAGAALAGALAPVLATTSAWGQGAVRKATAAEIAALPRQKVELVDPPFVHAHSQVAEGGPKVVEFTMVIEEKKIVIDDAGTEVHAMAFNGTVPGPLMVVHQDDYLELTLINPETNTLMHNIDFHAATGALGGGGLTEINPGEKTILRFKATKPGVFVYHCAPPGMVPWHVVSGMNGAIMVLPREGLHDGKGKALTYDKIYYVGEQDFYVPRDENGKYKKYEAPGDAYEDTVKVMRTLTPTHVVFNGAVGALTGDKAMTAAVGEKVLIVHSQANRDTRPHLIGGHGDYVWATGKFNTPPDVDQETWFIPGGAAGAAFYTFQQPGIYAYVNHNLIEAFELGAAAHFKVTGEWNDDLMTSVLAPSGT,seq_d09f5e08a200bbbb,l-malate +fold5_WT_idx001978,test,O=N[O-],MMKKMTGKTFALSALVAASFMAAGAMASDKTEPRNEVYKDKFKNQYNSWHDTAKSEELVDALEQDPNMVILWAGYAFAKDYKAPRGHMYAVTDVRNTLRTGAPKNAEDGPLPMACWSCKSPDVPRLIEEQGEDGYFKGKWAKGGPEVTNTIGCSDCHEKGSPKLRISRPYVDRALDAIGTPFSKASKQDKESMVCAQCHVEYYFEKKEDKKGFVKFPWDMGVTVDQMEVYYDGIEFSDWTHALSKTPMLKAQHPEYETWKMGIHGKNNVSCVDCHMPKVTSPEGKKFTDHKVGNPFDRFEETCATCHSQTKEFLVGVTNERKAKVKEMKLKAEEQLVKAHFEAAKAWELGATEAEMKPILTDIRHAQWRWDLAIASHGVAAHAPEEALRVLGTSVNKAADARVKLAQLLAKKGLTDPVAIPDISTKAKAQAVLGMDMEKMNAEKEAFKKDMLPKWDAEAKKREATYK,seq_0754d4dd1c066cc6,l-malate +fold5_WT_idx001982,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MSRKIVVVGGVAGGASVAARLRRLSEEDEIIMVERGEYISFANCGLPYYIGGVITERQKLLVQTVERMSKRFNLDIRVLSEVVKINKEEKTITIKNVTTNETYNEAYDVLILSPGAKPIVPSIPGIEEAKALFTLRNVPDTDRIKAYIDEKKPRHATVIGGGFIGVEMVENLRERGIEVTLVEMANQVMPPIDYEMAAYVHEHMKNHDVELVFEDGVDALEENGAVVRLKSGSVIQTDMLILAIGVQPESSLAKGAGLALGVRGTIKVNEKFQTSDPHIYAIGDAIEVKDFVTETETMIPLAWPANRQGRMLADIIHGHTDSLYKGTLGTSVAKVFDLTVATTGLNEKILKRLNIPYEVVHVQANSHAGYYPNATPVLIKLIFNKDSGKIYGAQTLGRDGVDKRMDVIATAIKANLTVLDLPDLELSYAPPYSSAKDPVNMVGYAASNIVDGFVDTVQWHEIDRIVENGGYLIDVREPNELKQGMIKGSINIPLDELRDRLEEVPVDKDIYITCQLGMRGYVAARMLMEKGYKVKNVDGGFKLYGTVLPERIVY,seq_d988e52c81ae4b65,l-malate +fold5_WT_idx002008,test,CN(C)c1ccc(N=Nc2ccc(S(=O)(=O)N[C@@H](CC[S@@](C)=O)C(=O)O)cc2)cc1,MASSTRLTIIQSSFVSARTRLNYVSKTNHSGFACRSLSKPRNLSLSVYSMGSSSSSPKPDNVQEAEKNEFASLSENEWKKRLTPEQYYITRQKGTERAFTGEYWNSKTPGVYNCVCCDTPLFDSSTKFDSGTGWPSYYQPIGNNVKTKLDLSIIFMPRQEVVCAVCNAHLGHVFDDGPRPTGKRYCLNSAALKLNALEKTRD,seq_ec6ea05ff8973119,l-malate +fold5_WT_idx002015,test,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MSGGSARSLGKGSAPPGPVPEGLIRVYSMRFCPFAQRTLLVLNAKGIRHQVININLKNKPEWFFQKNPSGLVPVLENSQGQLIYESAITCEYLDEAYPGKKLLPDDPYEKACQKMVFELSSKVPPLLIRFIRRENEADCSGLKEELRKEFSKLEEVLTKKKTTYFGGSSLSMIDYLIWPWFERLEALELNECIDHTPKLKLWMAAMMKDPAVSALHIEPRDLRAFNDLYLQNSPEACDYGL,seq_0cba3cfcee528e2e,l-malate +fold5_WT_idx002075,test,CCCCCCCc1cc(=O)c2ccccc2n1O,MTENLQDMFESSYRGEAPEQLAARPPWSIGQPQPEILKLIEQGKVHGDVLDAGCGEAATALYLAERGHTAVGLDAAPTAIQLAKGYAAERGLTNVTFDVADISNFTGYDGRFGTIIDSTLFHSMPVELREGYQQSIVRAAAPGANYIVLVFDKAAFPPDIDGPHPVSEPELREIVSKYWTVDDISPARLYANGDGFQDGGAQRFAEFREESNGWVSMAGWLLQAHRD,seq_57b39f502cdd05da,isocitrate +fold5_WT_idx002096,test,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MGSATNTPQINSDEEENFLFAMQLASASVLPMVLKSAIELDLLELIKKSGAGAFVSPVDLAAQLPTTNPDAHVMLDRILRLLTSYAILECRLKTLPDGGVERLYGLAPVCKFLTKNEDGVSMAPLTLMNQDKVLMESWYHLSDAVVDGGIPFNKAYGMTAFEYHGTDPRFNKVFNQGMSNHSTITMKKILETYTGFDGLKTVVDVGGGTGATLNMIVSKYPSIKGINFDLPHVIEDAPSYPGVEHVGGDMFVSVPKGDAIFMKWICHDWSDEHCVKFLKNCYDALPQNGKVILAECVLPEAPDTGLATKNVVHIDVIMLAHNPGGKERTEKEFQGLAKAAGFKQFNKACCAYNTWIMELLK,seq_af2f1127e65625c8,isocitrate +fold5_MD_idx002100,test,C[C@](O)(C(=O)[O-])[C@H](CC(=O)[O-])C(=O)[O-],MSLHSPGQAFRAALAKENPLQIVGAINANHALLAQRAGYQAIYLSGGGVAAGSLGLPDLGISTLDDVLTDIRRITDVCPLPLLVDADIGFGSSAFNVARTVKSIAKAGAAALHIEDQVGAARCGHRPNKAIVSKEEMVDRIRAAVDARTDPNFVIMARTDALAVEGLEAALDRAQAYVDAGADMLFPEAITELSMYRRFADVAQVPILANITEFGATPLFTTDELRSAHVAMALYPLSAFRAMNRAAEKVYTVLRQEGTQKNVIDIMQTRNELYESINYYQFEEKLDALYRNKKS,seq_34eba577bb37a3d6,isocitrate +fold5_WT_idx002182,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSESTPEVSSSYPPPAHFAEHANARAELYREAEEDRLAFWAKQANRLSWTTPFTEVLDWSGAPFAKWFVGGELNVAYNCVDRHVEAGHGDRVAIHWEGEPVGDRRTLTYSDLLAEVSKAANALTDLGLVAGDRVAIYLPLIPEAVIAMLACARLGIMHSVVFGGFTAAALQARIVDAQAKLLITADGQFRRGKPSPLKAAADEALAAIPDCSVEHVLVVRRTGIEMAWSEGRDLWWHHVVGSASPAHTPEPFDSEHPLFLLYTSGTTGKPKGIMHTSGGYLTQCCYTMRTIFDVKPDSDVFWCTADIGWVTGHTYGVYGPLCNGVTEVLYEGTPDTPDRHRHFQIIEKYGVTIYYTAPTLIRMFMKWGREIPDSHDLSSLRLLGSVGEPINPEAWRWYRDVIGGGRTPLVDTWWQTETGSAMISPLPGIAAAKPGSAMTPLPGISAKIVDDHGDPLPPHTEGAQHVTGYLVLDQPWPSMLRGIWGDPARYWHSYWSKFSDKGYYFAGDGARIDPDGAIWVLGRIDDVMNVSGHRISTAEVESALVAHSGVAEAAVVGVTDETTTQAICAFVVLRANYAPHDRTAEELRTEVARVISPIARPRDVHVVPELPKTRSGKIMRRLLRDVAENRELGDTSTLLDPTVFDAIRAAK,seq_40e04da852a33d90,2-oxoglutarate +fold5_WT_idx002235,test,O=C(O)CC(=O)C(=O)O,MTAAKPNPYAAKPGDYLSNVNNFQLIDSTLREGEQFANAFFDTEKKIEIARALDDFGVDYIELTSPVASEQSRKDCEAICKLGLKAKILTHIRCHMDDAKVAVETGVDGVDVVIGTSKFLRQYSHGKDMNYIAKSAVEVIEFVKSKGIEIRFSSEDSFRSDLVDLLNIYKTVDKIGVNRVGIADTVGCANPRQVYELIRTLKSVVSCDIECHFHNDTGCAIANAYTALEGGARLIDVSVLGIGERNGITPLGGLMARMIVAAPDYVKSKYKLHKIRDIENLVADAVEVNIPFNNPITGFCAFTHKAGIHAKAILANPSTYEILDPHDFGMKRYIHFANRLTGWNAIKARVDQLNLNLTDDQIKEVTAKIKKLGDVRSLNIDDVDSIIKNFHAEVSTPQVLSAKKNKKNDSDVPELATIPAAKRTKPSA,seq_a43d5b4201ae690d,isocitrate +fold5_WT_idx002242,test,O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO,MSQPIFNDKQFQEALSRQWQRYGLNSAAEMTPRQWWLAVSEALAEMLRAQPFAKPVANQRHVNYISMEFLIGRLTGNNLLNLGWYQDVQDSLKAYDINLTDLLEEEIDPALGNGGLGRLAACFLDSMATVGQSATGYGLNYQYGLFRQSFVDGKQVEAPDDWHRSNYPWFRHNEALDVQVGIGGKVTKDGRWEPEFTITGQAWDLPVVGYRNGVAQPLRLWQATHAHPFDLTKFNDGDFLRAEQQGINAEKLTKVLYPNDNHTAGKKLRLMQQYFQCACSVADILRRHHLAGRKLHELADYEVIQLNDTHPTIAIPELLRVLIDEHQMSWDDAWAITSKTFAYTNHTLMPEALERWDVKLVKGLLPRHMQIINEINTRFKTLVEKTWPGDEKVWAKLAVVHDKQVHMANLCVVGGFAVNGVAALHSDLVVKDLFPEYHQLWPNKFHNVTNGITPRRWIKQCNPALAALLDKSLQKEWANDLDQLINLEKFADDAKFRQQYREIKQANKVRLAEFVKVRTGIEINPQAIFDIQIKRLHEYKRQHLNLLHILALYKEIRENPQADRVPRVFLFGAKAAPGYYLAKNIIFAINKVADVINNDPLVGDKLKVVFLPDYCVSAAEKLIPAADISEQISTAGKEASGTGNMKLALNGALTVGTLDGANVEIAEKVGEENIFIFGHTVEQVKAILAKGYDPVKWRKKDKVLDAVLKELESGKYSDGDKHAFDQMLHSIGKQGGDPYLVMADFAAYVEAQKQVDVLYRDQEAWTRAAILNTARCGMFSSDRSIRDYQARIWQAKR,seq_497fd48c2454fffd,isocitrate +fold5_MD_idx002245,test,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MRMLSRNATFNSHGQDSSYFLGWQEYEKNPYHEVHNTNGIIQMGLAENQLCFDLLESWLAKNPEAAAFKKNGESIFAELALFQDYHGLPAFKKAMVDFMAEIRGNKVTFDPNHLVLTAGATSANETFIFCLADPGEAVLIPTPYYPGFDRDLKWRTGVEIVPIHCTSSNGFQITETALEEAYQEAEKRNLRVKGVLVTNPSNPLGTTMTRNELYLLLSFVEDKGIHLISDEIFSGTAFSSPSFISVMEVLKDRNCDENSEVWQRVHVVYSLSKDLGLPGFRVGAIYSNDDMVVAAATKMSSFGLVSSQTQHLLSAMLSDKKLTKNYIAENHKRLKQRQKKLVSGLQKSGISCLNGNAGLFCWVDMRHLLRSNTFEAEMELWKKIVYEVHLNISPGSSCHCTEPGWFRVCFANLPERTLDLAMQRLKAFVGEYYNVPEVNGGSQSSHLSHSRRQSLTKWVSRLSFDDRGPIPGR,seq_b1b0bb4c10e806ed,isocitrate +fold5_WT_idx002247,test,COc1cc(/C=C/CO)ccc1O,MHITKPHAAMFSSPGMGHVIPVIELGKRLSANNGFHVTVFVLETDAASAQSKFLNSTGVDIVKLPSPDIYGLVDPDDHVVTKIGVIMRAAVPALRSKIAAMHQKPTALIVDLFGTDALCLAKEFNMLSYVFIPTNARFLGVSIYYPNLDKDIKEEHTVQRNPLAIPGCEPVRFEDTLDAYLVPDEPVYRDFVRHGLAYPKADGILVNTWEEMEPKSLKSLLNPKLLGRVARVPVYPIGPLCRPIQSSETDHPVLDWLNEQPNESVLYISFGSGGCLSAKQLTELAWGLEQSQQRFVWVVRPPVDGSCCSEYVSANGGGTEDNTPEYLPEGFVSRTSDRGFVVPSWAPQAEILSHRAVGGFLTHCGWSSTLESVVGGVPMIAWPLFAEQNMNAALLSDELGIAVRLDDPKEDISRWKIEALVRKVMTEKEGEAMRRKVKKLRDSAEMSLSIDGGGLAHESLCRVTKECQRFLERVVDLSRGA,seq_de423f1c01583b5f,"adenosine 2',5'-bisphosphate" +fold5_WT_idx002248,test,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O,MHITKPHAAMFSSPGMGHVIPVIELGKRLSANNGFHVTVFVLETDAASAQSKFLNSTGVDIVKLPSPDIYGLVDPDDHVVTKIGVIMRAAVPALRSKIAAMHQKPTALIVDLFGTDALCLAKEFNMLSYVFIPTNARFLGVSIYYPNLDKDIKEEHTVQRNPLAIPGCEPVRFEDTLDAYLVPDEPVYRDFVRHGLAYPKADGILVNTWEEMEPKSLKSLLNPKLLGRVARVPVYPIGPLCRPIQSSETDHPVLDWLNEQPNESVLYISFGSGGCLSAKQLTELAWGLEQSQQRFVWVVRPPVDGSCCSEYVSANGGGTEDNTPEYLPEGFVSRTSDRGFVVPSWAPQAEILSHRAVGGFLTHCGWSSTLESVVGGVPMIAWPLFAEQNMNAALLSDELGIAVRLDDPKEDISRWKIEALVRKVMTEKEGEAMRRKVKKLRDSAEMSLSIDGGGLAHESLCRVTKECQRFLERVVDLSRGA,seq_de423f1c01583b5f,l-malate +fold5_WT_idx002343,test,C[S+](CCCN)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MEPGPDGPAASGPAAIREGWFRETCSLWPGQALSLQVEQLLHHRRSRYQDILVFRSKTYGNVLVLDGVIQCTERDEFSYQEMIANLPLCSHPNPRKVLIIGGGDGGVLREVVKHPSVESVVQCEIDEDVIQVSKKFLPGMAIGYSSSKLTLHVGDGFEFMKQNQDAFDVIITDSSDPMGPAESLFKESYYQLMKTALKEDGVLCCQGECQWLHLDLIKEMRQFCQSLFPVVAYAYCTIPTYPSGQIGFMLCSKNPSTNFQEPVQPLTQQQVAQMQLKYYNSDVHRAAFVLPEFARKALNDVS,seq_54d8d1dcdd92c11c,testosterone +fold5_WT_idx002418,test,NCCCCN,MAESNKEAIDSARSNVFKESESLEGTCAKIGGYDFNNGIDHSKLLKSMVSTGFQASNLGDAMIITNQMLEWRLSHDEVPEHCSEEEKKNRESVKCKIFLGFTSNLISSGVRETICYLAQHRMVDVLVTTTGGIEEDFIKCLASTYKGKFSLPGADLRSKGLNRIGNLIVPNDNYIKFEDWIIPIFDQMLIEQKTQNVLWTPSRMIARLGKEINNETSYLYWAYKNNIPVFCPSITDGSIGDMLYFHSVSNPGPGLVVDIVQDVIAMDNEAVHASPQKTGIIILGGGLPKHHICNANMMRNGADFAVFINTAQEYDGSDSGARPDEAVSWGKISSTGKAVKVHCDATIAFPLLVAETFAVKKEKASKVNGF,seq_d10540bfd4ce8506,2-dehydropantoate +fold5_WT_idx002457,test,C=C(OP(=O)(O)O)C(=O)O,MNYQNDDLRIKEIKELLPPVALLEKFPATENAANTVAHARKAIHKILKGNDDRLLVVIGPCSIHDPVAAKEYATRLLALREELKDELEIVMRVYFEKPRTTVGWKGLINDPHMDNSFQINDGLRIARKLLLDINDSGLPAAGEFLDMITPQYLADLMSWGAIGARTTESQVHRELASGLSCPVGFKNGTDGTIKVAIDAINAAGAPHCFLSVTKWGHSAIVNTSGNGDCHIILRGGKEPNYSAKHVAEVKEGLNKAGLPAQVMIDFSHANSSKQFKKQMDVCADVCQQIAGGEKAIIGVMVESHLVEGNQSLESGEPLAYGKSITDACIGWEDTDALLRQLANAVKARRG,seq_9703a13d6de56595,nadph +fold5_WT_idx002516,test,CC(=O)C(=O)[O-],MHVATSVIEDQPLRATPAEGETLYEFSQSPLLERQSRQESNARSYPRRIPLALKKARGLLVEDVEGRTFIDCLAGAGTLALGHNHPVVIEAIRQVLADELPLHTLDLTTPVKDQFVQDLFGLLPPALAAEAKIQFCGPTGTDAVEAALKLVRTATGRSTILSFQGGYHGMSQGALGLMGNLGPKKPLGAVLSTGVQFLPYPYDYRCPFGLGGEAGVKANLHYLENLLNDPEGGVQLPAAVIVEVVQGEGGVVPADLDWLRGLRRITEQAGVALIVDEIQSGFARTGRMFAFEHAGIVPDVVVLSKAIGGSLPLAVVVYREWLDKWQPGAHAGTFRGNQMAMAAGSAVMRYLKEHDLAAHAAAMGERLAEHLRILQRDYPQLGDIRGRGLMLGVEIVDPQGEADALGHPPTDGALASRVQRECLRRGLILELGGRHGSVVRFLPPLIIGAEQIDEVARRFARALGAALAG,seq_db5c443c7ce4bbec,glycolate +fold5_WT_idx002551,test,N[C@H](COP(=O)(O)O)Cc1cnc[nH]1,MNPLDLIAKRAYPYETEKRDKTYLALNENPFPFPEDLVDEVFRRLNSDALRIYYDSPDEELIEKILSYLDTDFLSKNNVSVGNGADEIIYVMMLMFDRSVFFPPTYSCYRIFAKAVGAKFLEVPLTKDLRIPEVNVGEGDVVFIPNPNNPTGHVFEREEIERILKTGAFVALDEAYYEFHGESYVDFLKKYENLAVIRTFSKAFSLAAQRVGYVVASEKFIDAYNRVRLPFNVSYVSQMFAKVALDHREIFEERTKFIVEERERMKSALREMGYRITDSRGNFVFVFMEKEEKERLLEHLRTKNVAVRSFREGVRITIGKREENDMILRELEVFK,seq_246b52bd51f9eb35,2-deoxy-d-glucose +fold5_WT_idx002575,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MQSQDSCYGVAFRSIITNDEALFKKTIHFYHTLGFATVKDFNKFKHGENSLLSSGTSQDSLREVWLESFKLSEVDASGFRIPQQEATNKAQSQGALLKIRLVMSAPIDETFDTNETATITYFSTDLNKIVEKFPKQAEKLSDTLVFLKDPMGNNITFSGLANATDSAPTSKDAFLEATSEDEIISRASSDASDLLRQTLGSSQKKKKIAVMTSGGDSPGMNAAVRAVVRTGIHFGCDVFAVYEGYEGLLRGGKYLKKMAWEDVRGWLSEGGTLIGTARSMEFRKREGRRQAAGNLISQGIDALVVCGGDGSLTGADLFRHEWPSLVDELVAEGRFTKEEVAPYKNLSIVGLVGSIDNDMSGTDSTIGAYSALERICEMVDYIDATAKSHSRAFVVEVMGRHCGWLALMAGIATGADYIFIPERAVPHGKWQDELKEVCQRHRSKGRRNNTIIVAEGALDDQLNPVTANDVKDALIELGLDTKVTILGHVQRGGTAVAHDRWLATLQGVDAVKAVLEFTPETPSPLIGILENKIIRMPLVESVKLTKSVATAIENKDFDKAISLRDTEFIELYENFLSTTVKDDGSELLPVSDRLNIGIVHVGAPSAALNAATRAATLYCLSHGHKPYAIMNGFSGLIQTGEVKELSWIDVENWHNLGGSEIGTNRSVASEDLGTIAYYFQKNKLDGLIILGGFEGFRSLKQLRDGRTQHPIFNIPMCLIPATVSNNVPGTEYSLGVDTCLNALVNYTDDIKQSASATRRRVFVCEVQGGHSGYIASFTGLITGAVSVYTPEKKIDLASIREDITLLKENFRHDKGENRNGKLLVRNEQASSVYSTQLLADIISEASKGKFGVRTAIPGHVQQGGVPSSKDRVTASRFAVKCIKFIEQWNKKNEASPNTDAKVLRFKFDTHGEKVPTVEHEDDSAAVICVNGSHVSFKPIANLWENETNVELRKGFEVHWAEYNKIGDILSGRLKLRAEVAALAAENK,seq_9aaa9713c0af729d,d-galactose +fold5_WT_idx002601,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKIVIAPDSYKESLSASEVAQAIEKGFREIFPDAQYVSVPVADGGEGTVEAMIAATQGAERHAWVTGPLGEKVNASWGISGDGKTAFIEMAAASGLELVPAEKRDPLVTTSRGTGELILQALESGATNIIIGIGGSATNDGGAGMVQALGAKLCDANGNEIGFGGGSLNTLNDIDISGLDPRLKDCVIRVACDVTNPLVGDNGASRIFGPQKGASEAMIVELDNNLSHYAEVIKKALHVDVKDVPGAGAAGGMGAALMAFLGAELKSGIEIVTTALNLEEHIHDCTLVITGEGRIDSQSIHGKVPIGVANVAKKYHKPVIGIAGSLTDDVGVVHQHGIDAVFSVLTSIGTLDEAFRGAYDNICRASRNIAATLAIGMRNAG,seq_a8bf8dfde75f6eb6,d-galactose +fold5_WT_idx002636,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKFAVSSKGDQVSDTLKSKIQAYLLDFDMELDENEPEIVISVGGDGTLLYAFHRYSDRLDKTAFVGVHTGHLGFYADWVPHEIEKLVLAIAKTPYHTVEYPLLEVIVTYHENEREERYLALNECTIKSIEGSLVADVEIKGQLFETFRGDGLCLSTPSGSTAYNKALGGAIIHPSIRAIQLAEMASINNRVFRTVGSPLLLPSHHDCMIKPRNEVDFQVTIDHLTLLHKDVKSIRCQVASEKVRFARFRPFPFWKRVQDSFIGKGE,seq_34a701dcd37c57b7,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold5_WT_idx002638,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MNNHFKCIGIVGHPRHPTALTTHEMLYRWLCTKGYEVIVEQQIAHELQLKNVKTGTLAEIGQLADLAVVVGGDGNMLGAARTLARYDIKVIGINRGNLGFLTDLDPDNAQQQLADVLEGHYISEKRFLLEAQVCQQDCQKRISTAINEVVLHPGKVAHMIEFEVYIDEIFAFSQRSDGLIISTPTGSTAYSLSAGGPILTPSLDAITLVPMFPHTLSARPLVINSSSTIRLRFSHRRNDLEISCDSQIALPIQEGEDVLIRRCDYHLNLIHPKDYSYFNTLSTKLGWSKKLF,seq_3939a1dd105a0c8a,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold5_WT_idx002683,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSLKEKTQSLFANAFGYPATHTIQAPGRVNLIGEHTDYNDGFVLPCAIDYQTVISCAPRDDRKVRVMAADYENQLDEFSLDAPIVAHENYQWANYVRGVVKHLQLRNNSFGGVDMVISGNVPQGAGLSSSASLEVAVGTVLQQLYHLPLDGAQIALNGQEAENQFVGCNCGIMDQLISALGKKDHALLIDCRSLGTKAVSMPKGVAVVIINSNFKRTLVGSEYNTRREQCETGARFFQQPALRDVTIEEFNAVAHELDPIVAKRVRHILTENARTVEAASALEQGDLKRMGELMAESHASMRDDFEITVPQIDTLVEIVKAVIGDKGGVRMTGGGFGGCIVALIPEELVPAVQQAVAEQYEAKTGIKETFYVCKPSQGAGQC,seq_aecf09c272017b25,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold5_WT_idx002707,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSDVAIVKEGWLHKRGEYIKTWRPRYFLLKNDGTFIGYKERPQDVDQREAPLNNFSVAQCQLMKTERPRPNTFIIRCLQWTTVIERTFHVETPEEREEWTTAIQTVADGLKKQEEEEMDFRSGSPSDNSGAEEMEVSLAKPKHRVTMNEFEYLKLLGKGTFGKVILVKEKATGRYYAMKILKKEVIVAKDEVAHTLTENRVLQNSRHPFLTALKYSFQTHDRLCFVMEYANGGELFFHLSRERVFSEDRARFYGAEIVSALDYLHSEKNVVYRDLKLENLMLDKDGHIKITDFGLCKEGIKDGATMKTFCGTPEYLAPEVLEDNDYGRAVDWWGLGVVMYEMMCGRLPFYNQDHEKLFELILMEEIRFPRTLGPEAKSLLSGLLKKDPKQRLGGGSEDAKEIMQHRFFAGIVWQHVYEKKLSPPFKPQVTSETDTRYFDEEFTAQMITITPPDQDDSMECVDSERRPHFPQFSYSASGTA,seq_f5b60107549b1019,syringaldazine +fold5_WT_idx002711,test,Cc1[nH]c(=N)[nH]c(=N)c1OCCCOc1cc(Cl)c(Cl)cc1Cl,MQSTANYLWHTDDLLGQGATASVYKARNKKSGELVAVKVFNTTSYLRPREVQVREFEVLRKLNHQNIVKLFAVEETGGSRQKVLVMEYCSSGSLLSVLESPENAFGLPEDEFLVVLRCVVAGMNHLRENGIVHRDIKPGNIMRLVGEEGQSIYKLTDFGAARELDDDEKFVSVYGTEEYLHPDMYERAVLRKPQQKAFGVTVDLWSIGVTLYHAATGSLPFIPFGGPRRNKEIMYRITTEKPAGAIAGAQRRENGPLEWSYTLPITCQLSLGLQSQLVPILANILEVEQAKCWGFDQFFAETSDILQRVVVHVFSLSQAVLHHIYIHAHNTIAIFQEAVHKQTSVAPRHQEYLFEGHLCVLEPSVSAQHIAHTTASSPLTLFSTAIPKGLAFRDPALDVPKFVPKVDLQADYNTAKGVLGAGYQALRLARALLDGQELMFRGLHWVMEVLQATCRRTLEVARTSLLYLSSSLGTERFSSVAGTPEIQELKAAAELRSRLRTLAEVLSRCSQNITETQESLSSLNRELVKSRDQVHEDRSIQQIQCCLDKMNFIYKQFKKSRMRPGLGYNEEQIHKLDKVNFSHLAKRLLQVFQEECVQKYQASLVTHGKRMRVVHETRNHLRLVGCSVAACNTEAQGVQESLSKLLEELSHQLLQDRAKGAQASPPPIAPYPSPTRKDLLLHMQELCEGMKLLASDLLDNNRIIERLNRVPAPPDV,seq_325d44db452319f1,syringaldazine +fold5_WT_idx002796,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MLIAIEGVDGAGKRTLVEKLSGAFRAAGRSVATLAFPRYGQSVAADIAAEALHGEHGDLASSVYAMATLFALDRAGAVHTIQGLCRGYDVVILDRYVASNAAYSAARLHENAAGKAAAWVQRIEFARLGLPKPDWQVLLAVSAELAGERSRGRAQRDPGRARDNYERDAELQQRTGAVYAELAAQGWGGRWLVVGADVDPGRLAATLAPPDVPS,seq_fbd42ef49aea6e8f,syringaldazine +fold5_WT_idx002800,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MRGLLVGRMQPFHRGHLQVIKSILEEVDELIICIGSAQLSHSIRDPFTAGERVMMLTKALSENGIPASRYYIIPVQDIECNALWVGHIKMLTPPFDRVYSGNPLVQRLFSEDGYEVTAPPLFYRDRYSGTEVRRRMLDDGDWRSLLPESVVEVIDEINGVERIKHLAKKEVSELGGIS,seq_bab0dcb267f46953,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold5_WT_idx002882,test,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS,MIYGIGLDITELKRIASMAGRQKRFAERILTRSELDQYYELSEKRKNEFLAGRFAAKEAFSKAFGTGIGRQLSFQDIEIRKDQNGKPYIICTKLSQAAVHVSITHTKEYAAAQVVIERLSS,seq_56d24547678c0811,syringaldazine +fold5_WT_idx002897,test,O=S([O-])(O)=S,MSQSISSSTKAEEVVSVDVSQAKTLLQSGHQYLDVRTQDEFRRGHCEAAKIVNIPYMLNTPQGRVKNQEFLEQVSSLLNPADDILVGCQSGARSLKATTELVAAGYKKVRNVGGGYLAWVDHSFPINTEEEEPSAN,seq_f08f00e3bbea4c31,cu2+ +fold5_WT_idx002933,test,CCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1,MKIVPPKPFFFEAGERAVLLLHGFTGNSADVRMLGRFLESKGYTCHAPIYKGHGVPPEELVHTGPDDWWQDVMNGYEFLKNKGYEKIAVAGLSLGGVFSLKLGYTVPIEGIVTMCAPMYIKSEETMYEGVLEYAREYKKREGKSEEQIEQEMEKFKQTPMKTLKALQELIADVRDHLDLIYAPTFVVQARHDEMINPDSANIIYNEIESPVKQIKWYEQSGHVITLDQEKDQLHEDIYAFLESLDW,seq_d22f1b1f1403170f,syringaldazine +fold5_WT_idx002973,test,O=C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H]1O,MAAPAPRLISVFSSPQELGASLAQLVVQQAACCLADAGARFTLGLSGGSLVSMLARELPAAAAPAGPASLARWTLGFCDERLVPFEHAESTYGLYRTHLLSKLPIFDSQVITINPALPVEEAAEDYAKKLRQAFQGDSIPVFDLLILGVGPDGHTCSLFPDHPLLQEREKIVAPISDSPKPPPQRVTLTLPVLNAARTVIYVATGEGKAAILKRILEDKEENPLPAALVQPSAGKLCWFLDEAAARLLTVPFEKHSTL,seq_b16caab46614c259,dopamine +fold5_WT_idx003058,test,O=C([O-])COP(=O)([O-])[O-],MNKFEDIRGVAFDLDGTLVDSAPGLAAAVDMALYALELPVAGEERVITWIGNGADVLMERALTWARQERATQRKTMGKPPVDDDIPAEEQVRILRKLFDRYYGEVAEEGTFLFPHVADTLGALQAKGLPLGLVTNKPTPFVAPLLEALDIAKYFSVVIGGDDVQNKKPHPDPLLLVAERMGIAPQQMLFVGDSRNDIQAAKAAGCPSVGLTYGYNYGEAIDLSQPDVIYQSINDLLPALGLPHSENQESKND,seq_84715e84f08eae18,h2o2 +fold5_WT_idx003087,test,N[C@@H](CO)C(=O)O,MPNITWCDLPEDVSLWPGLPLSLSGDEVMPLDYHAGRSGWLLYGRGLDKQRLTQYQSKLGAAMVIVAAWCVEDYQVIRLAGSLTARATRLAHEAQLDVAPLGKIPHLRTPGLLVMDMDSTAIQIECIDEIAKLAGTGEMVAEVTERAMRGELDFTASLRSRVATLKGADANILQQVRENLPLMPGLTQLVLKLETLGWKVAIASGGFTFFAEYLRDKLRLTAVVANELEIMDGKFTGNVIGDIVDAQYKAKTLTRLAQEYEIPLAQTVAIGDGANDLPMIKAAGLGIAYHAKPKVNEKAEVTIRHADLMGVFCILSGSLNQK,seq_04a1c772d1f67ebf,h2o2 +fold5_WT_idx003131,test,CCCCCCCCCCCCCCCCOCC(O)COP(=O)([O-])OCC[N+](C)(C)C,MKGKLLKGVLSLGVGLGALYSGTSAQAEASTNQNDTLKVMTHNVYMLSTNLYPNWGQTERADLIGAADYIKNQDVVILNEVFDNSASDRLLGNLKKEYPNQTAVLGRSSGSEWDKTLGNYSSSTPEDGGVAIVSKWPIAEKIQYVFAKGCGPDNLSNKGFVYTKIKKNDRFVHVIGTHLQAEDSMCGKTSPASVRTNQLKEIQDFIKNKNIPNNEYVLIGGDMNVNKINAENNNDSEYASMFKTLNASVPSYTGHTATWDATTNSIAKYNFPDSPAEYLDYIIASKDHANPSYIENKVLQPKSPQWTVTSWFQKYTYNDYSDDYPVEATISMK,seq_b5f843534a0cceeb,h2o2 +fold5_WT_idx003132,test,CCCCCCCCCCCCCCCCOCC(O)COP(=O)([O-])OCC[N+](C)(C)C,MKGKLLKGVLSFGIGLGVLYGGSSVQADTSTDQNNTLKVMTHNVYMLSTNLYPNWGQSQRADLIGAADYIKNQDVVILNEVFDNSASDRLLGNLKKEYPNQTAVLGRSNGNEWDKTLGSYSSSTPEDGGVAIVSKWPIVEKIQYVFAKGCGPDNLSNKGFVYTKIKKNDRFVHVIGTHLQAEDSMCGKTSPASVRTNQLKEIQDFIKNKNIPNDEYVLFGGDMNVNKINAENNSDSEYASMFKTLHASIPSYTGHTATWDATTNSIAKYNFPDSPAEYLDYIIASKDHANPSFIENKVLQPKSPQWTVTSWLKKYTYDDYSDHYPVAATISMK,seq_67ce365a551b1cbe,h2o2 +fold5_WT_idx003133,test,CCCCCCCCCCCCCCCCOCC(O)COP(=O)([O-])OCC[N+](C)(C)C,MKGKLLKGVLSLGVGLGALYSGTSAQAEASTNQNDTLKVMTHNVYMLSTNLYPNWGQTERADLFGAADYIKNQDVVILNEVFDNSASDRLLGNLKKEYPNQTAVLGRSSGSEWDKTLGNYSSSTPEDGGVAIVSKWPIAEKIQYVFAKGCGPDNLSNKGFVYTKIKKNDRFVHVIGTHLQAEDSMCGKTSPASVRTNQLKEIQDFIKNKNIPNNEYVLIGGDMNVNKINAENNNDSEYASMFKTLNASVPSYTGHTATWDATTNSIAKYNFPDSLAEYLDYIIASKDHANPSYIENKVLQPKSPQWTVTSWFKNIRIMITLIIIQVEATISMK,seq_b90b25e682fc31d2,h2o2 +fold5_WT_idx003296,test,OC1OC[C@@H](O[C@@H]2OC[C@@H](O[C@@H]3OC[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,MMTRTAILTALAALLPTATWAQDNQTYANYSSQSQPDLFPRTVATIDLSFPDCENGPLSTNLVCNTSADPWARAEALVSLFTLEELINNTQNTAPGVPRLGLPQYQVWNEALHGLDRANFSDSGEYSWATSFPMPILSMASFNRTLINQIASIIATQARAFNNAGRYGLDSYAPNINGFRSPLWGRGQETPGEDAFFLSSAYAYEYITGLQGGVDPEHVKIVATAKHFAGYDLENWGNVSRLGSNAIITQQDLSEYYTPQFLASARYAKTRSLMCSYNAVNGVPSCSNSFFLQTLLRESFNFVDDGYVSSDCDAVYNVFNPHGYALNQSGAAADSLLAGTDIDCGQTMPWHLNESFYERYVSRGDIEKSLTRLYANLVRLGYFDGNNSVYRNLNWNDVVTTDAWNISYEAAVEGITLLKNDGTLPLSKKVRSIALIGPWANATVQMQGNYYGTPPYLISPLEAAKASGFTVNYAFGTNISTDSTQWFAEAISAAKKSDVIIYAGGIDNTIEAEGQDRTDLKWPGNQLDLIEQLSKVGKPLVVLQMGGGQVDSSSLKANKNVNALVWGGYPGQSGGAALFDILTGKRAPAGRLVSTQYPAEYATQFPANDMNLRPNGSNPGQTYIWYTGTPVYEFGHGLFYTEFQESAAAGTNKTSTLDILDLVPTPHPGYEYIELVPFLNVTVDVKNVGHTPSPYTGLLFANTTAGPKPYPNKWLVGFDRLATIHPAKTAQVTFPVPLGAIARADENGNKVIFPGEYELALNNERSVVVSFSLTGNAATLENWPVWEQAVPGVLQQ,seq_733deeb2f3d732c3,l-cysteine +fold5_WT_idx003347,test,N[C@@H](CCSC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O)C(=O)O,MNTGEMKINWVSRYMPLLNKIAEEYSREKPLSGFTVGMSIHLEAKTAYLAITLSKLGAKVVITGSNPLSTQDDVAEALRSKGITVYARRTHDESIYRENLMKVLDERPDFIIDDGGDLTVISHTEREEVLENLKGVSEETTTGVRRLKALEETGKLRVPVIAVNDSKMKYLFDNRYGTGQSTWDAIMRNTNLLVAGKNVVVAGYGWCGRGIALRAAGLGARVIVTEVDPVKAVEAIMDGFTVMPMKEAVKIADFVITASGNTDVLSKEDILSLKDGAVLANAGHFNVEIPVRVLEEIAVEKFEARPNVTGYTLENGKTVFLLAEGRLVNLAAGDGHPVEIMDLSFALQIFAVLYLLENHRKMSPKVYMLPDEIDERVARMKLDSLGVKIDELTEKQRRYLRSWQ,seq_0b5f215cad8e74a1,l-tryptophan +fold5_WT_idx003491,test,Cc1onc(-c2ccccc2)c1C(O)=N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O,MKVKYALLSAGALQLLVVGCGSSHHETHYGYATLSYADYWAGELGQSRDVLLAGNAEADRAGDLDAGMFDAVSRATHGHGAFRQQFQYAVEVLGEKVLSKQETEDSRGRKKWEYETDPSVTKMVRASASFQDLGEDGEIKFEAVEGAVALADRASSFMVDSEEYKITNVKVHGMKFVPVAVPHELKGIAKEKFHFVEDSRVTENTNGLKTMLTEDSFSARKVSSMESPHDLVVDTVGTGYHSRFGSDAEASVMLKRADGSELSHREFIDYVMNFNTVRYDYYGDDASYTNLMASYGTKHSADSWWKTGRVPRISCGINYGFDRFKGSGPGYYRLTLIANGYRDVVADVRFLPKYEGNIDIGLKGKVLTIGGADAETLMDAAVDVFADGQPKLVSDQAVSLGQNVLSADFTPGTEYTVEVRFKEFGSVRAKVVAQ,seq_6e0273c73310973e,fad +fold5_WT_idx003840,test,N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(O)n1,MILSDKDIIDYVTSKRIIIKPFNKDFVGPCSYDVTLGDEFIIYDDEVYDLSKELNYKRIKIKNSILVCPLNYNLTEEKINYFKEKYNVDYVVEGGVLGTTNEYIELPNDISAQYQGRSSLGRVFLTSHQTAGWIDAGFKGKITLEIVAFDKPVILYKNQRIGQLIFSKLLSPADVGYSERKTSKYAYQKSVMPSLIHLDNHKKD,seq_3e1b7ba21bf5ca6f,nadph +fold5_WT_idx003853,test,[Mg+2],MALAIRSSLRAAAMGRKAFRQAVPVRVAPAQRVRSVTTASAEITAYSVEEKGPKDSLEYRMFFKQGAKEVSCWHEIPLYAGDGHLHYICEIPKETSAKMEVATDEPRTPIKQDVKKGKLRFYPYNINWNYGMLPQTWEDPGHTDATLGAAGDNDPVDVVEIGAAAAKRGGVYKVKPVGVLAMIDDGELDWKVIAISADDPKAALCNDVEDVEKHFPGEIQKVLEWFRDYKIPDGKPANKFGYDNKCMNKEFTLNVIKETHEAYVKLKSGARANSEELSLI,seq_7b8047d1e7b624b6,2-methylpropanal +fold5_WT_idx003975,test,Cc1ncc(COP(=O)(O)O)c(C=O)c1O,MMEPSEYHEYQARGKEMVDYICQYLSTVRERQVTPNVKPGYLRAQIPSSAPEEPDSWDSIFGDIEQIIMPGVVHWQSPHMHAYYPALTSWPSLLGDMLADAINCLGFTWASSPACTELEMNIMDWLAKMLGLPDFFLHHHPSSQGGGVLQRTVSESTLIALLAARKNKILEMKAHEPNADESSLNARLVAYASDQAHSSVEKAGLISLVKIKFLPVDDNFSLRGEALQKAIEEDKQQGLVPVFVCATLGTTGVCAFDKLSELGPICAREGLWLHVDAAYAGTAFLRPELRGFLKGIEYADSFTFNPSKWMMVHFDCTGFWVKDKYKLQQTFSVNPIYLRHANSGVATDFMHWQIPLSRRFRSIKLWFVIRSFGVKNLQAHVRHGTDMAKYFESLVRSDPVFEIPAERHLGLVVFRLKGPNCLTESVLKEIAKTGQVFLIPATIQDKLIIRFTVTSQFTTKDDILRDWNLIREAANLVLSQHCTSQPSPRAKNLIPPPVTRDSKDLTNGLSLESVNEGGDDPVQVRKIFRLPGDSLETTMDPFDDCFSEEASDTTKHKLSSFLFSYLSVQNKKKTMRSLSCNSMPMSAQKSPPPDASVKHGGFFRARIFSGFPEEMMMMKKGGFKKLIKFYSVPSFPECSSQCGTLQLPCCPLQAMV,seq_5f0f1e356556849a,propanal +fold5_WT_idx004023,test,C[C@@H](C(=O)O)C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MRRCEVNSKPISEYFGIPCENREMAKCLLTSSLSVRTKLLQTGVSLYNTSHGFHEEEVKKILEQFPGGSIDLLKKQNGIGILTLNNPNKMNAFSGVMMLQLLERVIELENWTEGKGLIIHGAKNTFCSGSDLNAVKALSTPESGVALSMFMQNTLTRFMRLPLISVALVQGWAMGGGAELTTACDFRLMTEESVIRFVHKEMGIVPSWGGTSRLVEIIGSRQALKVLSGTLKLDSKEALNIGLTDEVLQPSDETTALEQAQEWLEKFVSGPPQVIRGLKKSVCSARELYIEEALQNERDVLETLWGGPANLEAIAKKGKHTK,seq_e0d98139b646a5aa,hexanal +fold5_WT_idx004042,test,N=c1nc(O)c2c([nH]1)NCC([C@H](O)[C@H](O)CO)=N2,MIFKSLKIFPFYQIYGFRFLKGMIFKKKIHLSKLNKNHDLIHIHSLTLKSIVGKNSWAQRLLQPVVLTLSMGINASLSGNMDDLSYSIDYATVYKEVFKLVENSKFENLLDLSDKISKVVLGDKCKGNWVKVIAETPKGHLLAETGLQIIRRKDGIREIDDQFFIKNLSLYTIIGINPEERVNKQNIIIDLILFKSSINLECKDDFIINTYNIEKLLKEIVKHVEESTFKTIEALALSIARISCISHNIEKIIVKVKKSCALAFAESAGVEIVRSRSCFSSNNYIKSENSIDNEAVYISLGSNLGNRIKFILDAIEKMSIKGIKVLKTSMLYESKPMYFKDQPAFYNAVCKVQTSLHPEQLLFELQLIEKELGRVKVIDKGPRCIDLDIVFYGRKIINSESLIIPHPRVLERSFVLKPLLDISGDLVHPVTGLSIASYFEKIVDHDIKPVLPFLYKNKSIDFSFRSYKAPTYIMAILNLTPDSFFDGGIHSYDSVLIDVEKFINAGATIIDIGGQSTRPGSYIIPLEEEIFRVIPAIKYLQKTYPDILISIDTFRSEVAEQAVKAGASLVNDISGGRYDPKMFNTVARLKVPICIMHMRGNFLNMDNLTDYGTDIIEQITIELEKLLNSAEKSGIPRWNIILDPGLGFSKTLHQNIELLRRFNELKSKNCFNGLPWLLGPSRKRFTGFITGDNMPKDRIWGTVAAVVASISGGCDIIRVHDVYEMYKISKMSDAIWKEIY,seq_1113f6f0ff7300a1,feruloyl-coa +fold5_WT_idx004104,test,O=C=O,MPFHAEPLKPSDEIDMDLGHSVAAQKFKEIREVLEGNRYWARKVTSEEPEFMAEQVKGQAPNFLWIGCADSRVPEVTIMARKPGDVFVQRNVANQFKPEDDSSQALLNYAIMNVGVTHVMVVGHTGCGGCIAAFDQPLPTEENPGGTPLVRYLEPIIRLKHSLPEGSDVNDLIKENVKMAVKNVVNSPTIQGAWEQARKGEFREVFVHGWLYDLSTGNIVDLNVTQGPHPFVDDRVPRA,seq_c24aab0f336ff5f4,nad+ +fold5_WT_idx004127,test,O=C(O)[C@@H](CO)OP(=O)(O)O,MPYIVDVYAREVLDSRGNPTVEVEVYTETGAFGRALVPSGASTGEYEAVELRDGDKDRYLGKGVLTAVNNVNEIIAPELLGFDVTEQNAIDQLLIELDGTENKGKLGANAILGVSMACARAAADFLQIPLYQYLGGFNSKTLPVPMMNIVNGGEHADNNVDIQEFMIMPVGAPNFREALRMGAQIFHSLKSVLSAKGLNTAVGDEGGFAPNLGSNEEALQTIVEAIEKAGFKPGEEVKLAMDAASSEFYNKEDGKYHLSGEGVVKTSAEMVDWYEELVSKYPIISIEDGLDENDWEGHKLLTERLGKKVQLVGDDLFVTNTKKLSEGIKNGVGNSILIKVNQIGTLTETFDAIEMAKRAGYTAVISHRSGETEDSTIADIAVATNAGQIKTGAPSRTDRVAKYNQLLRIEDQLAETAQYHGINSFYNLNK,seq_f4f1d76504ebf4ce,prephenate +fold5_WT_idx004169,test,Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)c(=O)nc1O,MKVLVTGGAGFIGSNFVNYMVHKYPNYTFVNVDALTYAGNLENLKPVENAPNYTFVKADITDREKMEKLVADGVDVIVNFAAESHVDRSITEPDTFVKTNIMGTQILLDIARKCNINKYVQISTDEVYGTLGETGYFTEETPLAPNSPYSASKASADLLVRAYHETYGLPVNITRCSNNYGPYHFPEKLIPLMIINALHDKELPVYGDGLNIRDWLYVEDHCAAIDLVIHKGKDGEVYNVGGNNERTNIEIVKRILKELGKSENLIRFVKDRPGHDRRYAIDATKLKTELGWQPKYDFETGIVKTIQWYLDNRDWWERIISGDYQTYYEQQYKQRLEEVQR,seq_06556266b1195919,l-arogenate +fold5_WT_idx004185,test,N[C@@H](CC1(C(=O)O)C=CC(O)C=C1)C(=O)[O-],MQTISPAFSCDLKSVIQPNLTAKKARYSHVNGKRVSVRCSYRSESFSFPNGVGSSRADWQSSCAILASKVVSAENSSSVAVVNGHSNGSVDLSLVPSKSQHNGKPGLIQPLTITDLSPAPSHGSTLRVAYQGVPGAYSEAAAGKAYPNSEAIPCDQFDVAFQAVELWIADRAVLPVENSLGGSIHRNYDLLLRHRLHIVGEVQIPVHHCLLALPGVRTDCITRVISHPQALAQTEGSLNKLTPKAAIEAFHDTAAAAEYIAANNLHDTAAVASARAAELYGLQILADGIQDDAGNVTRFLMLARDPIIPRTDRPFKTSIVFAAQEHKGTSVLFKVLSAFAFRNISLTKIESRPHQNCPVRVVGDENVGTSKHFEYTFYVDFEASMAEARAQNALAEVQEYTSFLRVLGSYPMDMTPWSTLPSEDV,seq_8c262d692b8add4a,rb+ +fold5_WT_idx004214,test,N[C@@H](CC(=O)O)C(=O)O,MSNNIRIEEDLLGTREVPADAYYGVHTLRAIENFYISNNKISDIPEFVRGMVMVKKAAAMANKELQTIPKSVANAIIAACDEVLNNGKCMDQFPVDVYQGGAGTSVNMNTNEVLANIGLELMGHQKGEYQYLNPNDHVNKCQSTNDAYPTGFRIAVYSSLIKLVDAINQLREGFERKAVEFQDILKMGRTQLQDAVPMTLGQEFRAFSILLKEEVKNIQRTAELLLEVNLGATAIGTGLNTPKEYSPLAVKKLAEVTGFPCVPAEDLIEATSDCGAYVMVHGALKRLAVKMSKICNDLRLLSSGPRAGLNEINLPELQAGSSIMPAKVNPVVPEVVNQVCFKVIGNDTTVTMAAEAGQLQLNVMEPVIGQAMFESVHILTNACYNLLEKCINGITANKEVCEGYVYNSIGIVTYLNPFIGHHNGDIVGKICAETGKSVREVVLERGLLTEAELDDIFSVQNLMHPAYKAKRYTDESEQ,seq_97cf9decf4e2e529,l-dihydroorotate +fold5_WT_idx004256,test,NCCO/C=C/[C@H](N)C(=O)O,MVQLSRKATCNSHGQVSSYFLGWEEYEKNPYDVTKNPQGIIQMGLAENQLCFDLLESWLAQNTDAACFKRDGQSVFRELALFQDYHGLSSFKNAFADFMSENRGNRVSFDSNNLVLTAGATSANETLMFCLADPGDAFLLPTPYYPGFDRDLKWRTGVEIVPIQSSSTNGFRITKLALEEAYEQAKKLDLNVKGILITNPSNPLGTTTTQTELNILFDFITKNKNIHLVSDEIYSGTVFNSSEFISVMEILKNNQLENTDVLNRVHIVCSLSKDLGLPGFRVGAIYSNDKDVISAATKMSSFGLVSSQTQYLLSSLLSDKKFTKNYLRENQKRLKNRQRKLVLGLEAIGIKCLKSNAGLFCWVDMRPLLRSKTFEAEMDLWKKIVYEVKLNISPGSSCHCEEPGWFRVCFANMIDETLKLALKRLKMLVDDENSSRRCQKSKSERLNGSRKKTMSNVSNWVFRLSFHDREAEER,seq_bda0af09a7a9a520,octanoyl-coa +fold5_WT_idx004264,test,N[C@@H](CCSC[C@H]1OC(O)[C@H](O)[C@@H]1O)C(=O)O,MPLLDSFTVDHTRMEAPAVRVAKTMNTPHGDAITVFDLRFCVPNKEVMPERGIHTLEHLFAGFMRNHLNGNGVEIIDISPMGCRTGFYMSLIGTPDEQRVADAWKAAMEDVLKVQDQNQIPELNVYQCGTYQMHSLQEAQDIARSILERDVRINSNEELALPKEKLQELHI,seq_2735f6ee2087dab1,myristoyl-coa +fold5_WT_idx004280,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MTLPNPGSVLASLTELTQVNRTHALLRRVKDLSVNEFVCLLDFITAEFQQFLRAIELINNEALENMLEKVLEAITLKIGQILQAEHTAIFLVDYDKCQLWSKVPQDNGQKFLEIRTPITVGIPGHVASTGQYLNISETATHPLFSPELERQMGYKINNILCMPVVSSKDQIVAVVQLANKTGNIPFNRNDEESFRDFAASIGIILETCQSFYVAARNQRGVTALLRATQTLGQSLDLEATLQIVMEQARILMQADRSTLFLYRKEMGELWTKVAAAADTTQLIEIRIPANRGIVGYVASTGDALNISDAYKDPRFDPTTDRKTGYLTRNILCLPVFNSANELIGVTQLINKQQGSFTASDEEFMRAFNIQAGVALENARLFENVLLEKQYQKDILQSLSDAVISTDMAGRIVTINDAALELLGCPLGDANHKSNKLLWEQNLIGRVVWEIVPIENLQMRLEDSLKSGAKHYVPEQSLIVGIYQLQMSESRVLHETQDYSILTVRDRINPDIFLPWNLPQTPQSQFITPEEVQILERSINLTVNPLTNPEGGVRGGLVVLEDISQEKRLKTTMYRYLTPHVAEQVMALGEDALMVGERKEVTVLFSDIRGYTTLTENLGAAEVVSLLNQYFETMVEAVFNYEGTLDKFIGDALMAVFGAPLPLTENHAWQAVQSALDMRQRLKEFNQRRIIQAQPQIKIGIGISSGEVVSGNIGSHKRMDYTVIGDGVNLSSRLETVTKEYGCDIILSEFTYQLCSDRIWVRQLDKIRVKGKHQAVNIYELISDRSTPLDDNTQEFLFHYHNGRTAYLVRDFTQAIACFNSAKHIRPTDQAVNIHLERAYNYQQTPPPPQWDGVWTIFTK,seq_441df2b0d217a41d,l-glutamate +fold5_WT_idx004281,test,C[C@@](CO)(OP(=O)(O)O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=N)nc2O)[C@H](O)[C@@H]1O,MNQLPRVGLGTDVHPIEPGRPCWLVGLLFPSADGCAGHSDGDVAVHALCDAVLSAAGLGDIGEVFGVDDPRWQGVSGADMLRHVVVLITQHGYRVGNAVVQVIGNRPKIGWRRLEAQAVLSRLLNAPVSVSATTTDGLGLTGRGEGLAAIATALVVSLR,seq_184f5979a89ea987,l-phenylalanine +fold5_WT_idx004330,test,CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O,MYKIGIILGTRPEIIKMSPVIRELTTKKFFLIHTNQHYSENMDKIFFEELNLKKPDYNLNIGSGSHGDQTGRMLMEIEKVLLKEKPDFVLVQGDTNTVLAGALAASKLGIKIGHIEAGLRSFDRKMPEETNRVLTDHISEFLFAPTKTAANNILKEGISDEKIHIVGNTIVDATIQNLKIAEKNEKVCKFISKITKNEKYFLLTLHRAENTDNFEILSKLVTSINNISKKYEKNIIFPIHPRTHKKLNEFGLINKLENNHLIKIIEPVGYLEFLGLEKNAELIITDSGGLQEEACILNVPCVTLRENTERPETLDVNSNILAGSDPENILNCVEKMLKSNRHWNNPFGDGNSGKIIVNIVFGEKKP,seq_69262c39b6fb3347,l-valine +fold5_WT_idx004412,test,O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MSGMRVYLGADHAGYELKQRIIEHLKQTGHEPIDCGALRYDADDDYPAFCIAAATRTVADPGSLGIVLGGSGNGEQIAANKVPGARCALAWSVQTAALAREHNNAQLIGIGGRMHTVAEALAIVDAFVTTPWSKAQRHQRRIDILAEYERTHEAPPVPGAPA,seq_8a81ee3a83e544a8,d-alanine +fold5_WT_idx004437,test,CCCCCCCCCC/C=C/CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MAAVTWSRARCWCPSLLQVLRLPVTKLHLGRPAMRATQQDFENAMNQVKLLKKDPGNEVKLRLYALYKQATEGPCTMPKPGVFDFVNKAKWDAWNALGSLPKETARQNYVDLVSSLSSSSEASSQGKGGADGKAQESKGILVTSEGGITKITFNRPSKKNAITFQMYQDIILALKNASTDDTVITVFTGAGDYYSSGNDLTNFTSASGGMEEAANKGAIVLREFVNTFIDFPKPLVAVVNGPAVGISVTLLGLFDAVYASDRATFHTPFSHLGQSPEACSSYTFPKMMGSAKAAEMLLFGKKLTAREAWAQGLVTEVFPESTFETEVWTRLKTYAKLPPNSMRISKELIRKNEKEKLHAVNEEECTTLRARWLSEECINAIMSFVTRKPKL,seq_0fed1d453dfe9fd5,d-alanine +fold5_WT_idx004482,test,C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O,MQPTHTLTRLTVIGKLIIASSFFLSLAVQAQQCGQTAPLINERLSYMKDVAGYKAENHLPIEDRIQEEKVINSAMAQAESLGLNGESIKPLMVAQINAAKAIQYRYRADWLSQPEPGWQPKPLDDVRANIGELSTKILEQIAEELKTCKPAEMGDKAHFINTIRQHNLTSADVEAIFSTFNQVKLK,seq_f66914101e8c5673,l-pipecolate +fold5_WT_idx004607,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MTEKLSEQLQQLGEQNLEEKADYNMRYYKYLYKKSIEEPDKFWGELAEELITWYEPWKQAFVQEEGLLTKWFVGGKLNASYNAVDRHLNSHRKYKAAIFWESEKGEKKVVTYQDLFYEVNKWANALRELGVKKGDRVTIYMPLTPEGVIAKLAVARLGAIHSVVFAGFGAQALADRIADAGAKVVITADAYYRRGKLVELKKTVDEALNILGDKSPVQKVLVYKRTGTEIPFKEGRDVYFDEVGKYKYIEPVPVEATEPLFILYTSGTTGKPKGIVHSTGGYLVGTAVMLLWSYGLSQENDVLFNTSDIGWIVGHSYITYSPLVMGRSIVIYESAPDYPYPDKWAEMIEKYRATTFGTSATAIRTLMKYGEDYVKQHDLSSLRIIVTNGEPLNYAPWKWGLEVVGGGKVFMSHQWWQTETGGPNIGYIPGVVYLPMKSGPAVGFALPGNKVTVVNEEGKETKPRERGYLVMLPPFPPMMMIGMWNDPDNERLKKTYFSKFPGIYYPGDYAMIDEDGYIWVMGRADETIKVAAHRIGAGEVESIVTSHPAVAEAAAVGIPDPVKGEAVHLFVVLKVGYKPSPQLAREIQEHVRKYMGAIVTPEVHFVDKLPKTRSGKIMRRVIKAVMMGQSAGDITTLEDEASMDEIKKAVEEFKKSLSQ,seq_a407166a001e649e,nadph +fold5_WT_idx004616,test,N[C@@H](CS)C(=O)O,MQSWSAPAIPVVPGRGPALRLFDSADRQVRPVTPGPTATMYVCGITPYDATHLGHAATYLTFDLVHRLWLDAGHTVQYVQNVTDVDDPLFERAERDGIDWRTLGDRETQLFREDMAALRVLPPHDYVAATDAIAEVVEMVEKLLASGAAYIVEDAEYPDVYFRADATAQFGYESGYDRDTMLTLFAERGGDPDRPGKSDQLDALLWRAERPGEPSWPSPFGRGRPGWHVECSAIALTRIGTGLDIQGGGSDLIFPHHEYSAAHAESVTGERRFARHYVHTGMIGWDGHKMSKSRGNLVLVSQLRAQGVDPSAIRLGLFSGHYREDRFWSNEVLDEANARLARWRSATALPEAPDATDVIARVRQYLADDLDTPKALAALDGWCTDALSYGGHDTESPRLVATTVDALLGVDL,seq_7bcda4d1d5d0db5e,nadh +fold5_WT_idx004798,test,CCO,MRAIVLERFGIENIKIEDIDDESPGIPVKITMAGLNPVDYSTVNGNIMYGVKPMPHVPGSEAIGIAMADGNYIKRGDRVIIYNRIFDGTCEQCIKGNEHLCLNGGILGVASNGVYREMIKLPEMNLFKIPDSIDDHVAASMGVGALTAYRALKTMNIEAGKTILVYGAGNTGIFTAQLARIFGLETYVVSRKKDLERYNINVLDSVPEDFKADYIINPLGGSIFEESLRHIKTGGKIVTFGILTGREAKIDIGSLYANEIKIYGSTGGTRKDLLELIKIISMNRIYLPVEKTFSLWDLKEAMNYFKNRSTGRILLKA,seq_277a7b4efccb3877,2-heptyl-4-hydroxyquinoline-n-oxide +fold5_WT_idx004837,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MIKMSVLHRFYLFFLFTKFFHCYKISYVLKNAKLAPNHAIKNINSLNLLSENKKENYYYCGENKVALVTGAGRGIGREIAKMLAKSVSHVICISRTQKSCDSVVDEIKSFGYESSGYAGDVSKKEEISEVINKILTEHKNVDILVNNAGITRDNLFLRMKNDEWEDVLRTNLNSLFYITQPISKRMINNRYGRIINISSIVGLTGNVGQANYSSSKAGVIGFTKSLAKELASRNITVNAIAPGFISSDMTDKISEQIKKNIISNIPAGRMGTPEEVANLACFLSSDKSGYINGRVFVIDGGLSP,seq_6fc5c8d3c23b255b,dump +fold5_WT_idx004913,test,OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO,MSYQQKFRLDGERAVVTGGGRAIGLCCTEALAEAGAAVVVIERSEADAEQALALRNRGYDVEVRVGDVTDAARMDAIATELADGGRPATILVNNAGIGQSGIPAQDLTDADWLRMMDVNLNGVFWCSRAFGRSMISMKRGAIVNLGSMSGTICNRPQPQTAYNVSKAAVHHLTRSLAAEWAHHGIRVNAVAPTYIETPMVVAVEANRERIPLWLADTPMARMGTPEEVASAVLFLASGAASLMTGAIVNVDAGFTCW,seq_63b12378f55bf7c7,"5,6,7,8-tetrahydrofolate" +fold5_WT_idx004984,test,CC1=CC(=O)c2ccccc2C1=O,MSSNTRVALVTGANKGIGFAIVRDLCRQFAGDVVLTARDVARGQAAVKQLQAEGLSPRFHQLDIIDLQSIRALCDFLRKEYGGLDVLVNNAAIAFQLDNPTPFHIQAELTMKTNFMGTRNVCTELLPLIKPQGRVVNVSSTEGVRALNECSPELQQKFKSETITEEELVGLMNKFVEDTKNGVHRKEGWSDSTYGVTKIGVSVLSRIYARKLREQRAGDKILLNACCPGWVRTDMGGPKAPKSPEVGAETPVYLALLPSDAEGPHGQFVTDKKVVEWGVPPESYPWVNA,seq_cc8d5e34c03da5c7,d-glucosamine 1-phosphate +fold5_WT_idx005147,test,CC(C)[C@@H]1CC[C@@H](C)CC1=O,MADTFTQRYALITGANKGIGFEICRQLASKGMKVILASRNEKRGIEARERLLKESRSISDDDVVFHQLDVVDPASAVAVAHFIETKFGRLDILVNNAGFTGVAIEGDISVYQECIEANIIAAQSGQLQPNEWAKGVFSSEDTSLNEEKVEEVLHEFMKDFIGGKLQQNHWPPNLAAYKVSKAAVNAYTRIIARKYPSFCINSVCPGFVRTDICYNLGVLSEAEGAEAPVKLALLPNGGPSGSFFSREEALSLY,seq_25a571dd1a060be2,udp-d-galactose +fold5_MD_idx005373,test,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O,MAEVLRTLAGKPKCHALRPMILFLIMLVLVLFGYGVLSPRSLMPGSLERGFCMAVREPDHLQRVSLPRMVYPQPKVLTPCRKDVLVVTPWLAPIVWEGTFNIDILNEQFRLQNTTIGLTVFAIKKYVAFLKLFLETAEKHFMVGHRVHYYVFTDQPAAVPRVTLGTGRQLSVLEVRAYKRWQDVSMRRMEMISDFCERRFLSEVDYLVCVDVDMEFRDHVGVEILTPLFGTLHSGFYGSSREAFTYERRPQSQAYIPKDEGDFYYLGGFFGGSVQEVQRLTRACHQAMMVDQANGIEAVWHDESHLNKYLLRHKPTKVLSPEYLWDQQLLGWPAVLRKLRFTAVPKNHQAVRNP,seq_1721e756053b6c3f,hydrogen sulfide +fold5_WT_idx005564,test,COc1cc(/C=C/COC(C)=O)ccc1O,MEENGMKSKILIFGGTGYIGNHMVKGSLKLGHPTYVFSRPNSSKTTLLDEFQSLGAIMVKEELDEHEKLVELMKKVDIVICAFAIPQILDQFKILEAINAAGNIKRFLPSEFGVEEDRITALPPFEACIERKRVIRRAIEEANIPYTYVSANCFASYFVNYLLRLYDPKDEITVYGTGEARFAMNYEPDIGLYTIKVATDPRALNRVVIYRPSTNIITQLELISRWEKKIGKKFKKVHVSEEEIVALTRELPEPENIPIAILHCLFIDGVTMSYEFKENDVEASTLYPELKFTTIDELLDIFMHDPPPPASAAF,seq_3721fb8636883c9f,l-histidinol phosphate +fold5_WT_idx005588,test,O=C(O)C(=O)Cc1ccccc1,MTKIAMYNVSPIEVPYIEDWAKKNDVEIKTTDQALTSATVDLAEGCSSVSLKPLGPVDEEVVYQKLSEYGVKCIGLRIVGFNTINFDWTKKYNLLVTNVPVYSPRAIAEMTVTQAMYLLRKIGEFRYRMDHDHDFTWPSNLISNEIYNLTVGLIGVGHIGSAVAEIFSAMGAKVIAYDVAYNPEFEPFLTYTDFDTVLKEADIVSLHTPLFPSTENMIGEKQLKEMKKSAYLINCARGELVDTGALIKALQDGEIAGAGLDTLAGESSYFGHTGLTDSEIPEDYKTLAKMPNVVITPHSAFYTETSIRNMVQICLTDQLTIAKGGRPRSIVNL,seq_aeaf945ddc696d53,atp +fold5_WT_idx005650,test,O=C(O)CC(=O)C(=O)O,MARIPYKVAVIGTGRVGATFAYTMAVVPGIARMTLVDVVPGLAKGVMEDIKHAAAVFRRSITVEAFEDVSKVENADAIVITAGKPRKADMSRRDLANVNAQIIRDIGDKLRDRNPGALYVVVTNPVDVMTMVLDDVIGSKGTVIGTGTSLDTFRFRAAVSELLNVPIVAVDGYVVGEHGEEAFVAWSTVTIKGIHIDQYIKERNINISREQIEKYVKDVAASIIASQGATIWGPAATFQEIVVSHLANESKIIPISLPQNIEGVGRVAVSVPTIISGRLKPLVQLLNEEEQERLKRAAKAIRNVYESILT,seq_b0b7545af6706c03,atp +fold5_WT_idx005773,test,O=C(O)[C@H](O)[C@@H](O)CO,MSRNIGVIGLGAMGFGVAQSLLRAGFNVHACDLRPEVLQRFADAGGVPCASPAELGSRCDVVLTLVVNAQQTEAVLFGANGAAAAMQPGKLVIASATVPPGFAEALGRRLAEQGLLMLDAPVSGGAARAASGEMTMMTSGPAEAYSLAEDVLAAIAGKVYRLGAAHGAGSKVKIINQLLAGVHIAAAAEAMALGLREGVDPDALYDVITHSAGNSWMFENRVPHILKGDYTPLSAVDIFVKDLGMVLDTARHSKFPLPLSAAAHQMFMMASTAGHGGEDDSAVIKIFPGIELPGKAE,seq_0d83cf3ddd51d665,(r)-pantothenate +fold5_WT_idx005905,test,OCC1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O,MKVLLIEKPGVASVVEKEIPVPGEDQTLVKVLACGICGTDYKIFSGGTNANYPVVPGHEIVGVVERSGVFEKGQMVVIDPNRSCGKCDYCRKGMSQFCENLQATGVTEPGGFAEYVLVENSQVYPVRNVPAERAVFAEPLSCVLEGVKMVKHGFYDRILVVGAGSIGVIFGLIFKKIFPGAEIVLAEKDEKRAEYVVQTFGLKVDEPKGEYDLTVECSGTVEGFKTCFEHTGKGGMLLQFSVISKDKMVEISPFEIYRKEMKILGSYLNPFTMKEAVKIIESGEFPFEKLVTDRLDLEGVKEYLSSHKKALMKGIFS,seq_4dc2c0135fe4b4d1,mg2+ +fold5_MD_idx006083,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MEKFVLSLDEGTTSARAIIFDRESNIHGIGQYEFPQHYPRPGWVEHNPEEIWDAQLRAIKDAIQSARIEPNQIAAIGVTNQRETTLVWDKDGKPLYNAIVWQCRRTAEMVEEIKREYGTMIKEKTGLVPDAYFSASKLKWLLDNVPGLREKAEKGEVMFGTVDTFLIYRLTGEHVTDYSNASRTMLFNIKKLDWDDELLELFDIPESVLPEVRESSEVYGYTKKELLGAEIPVSGDAGDQQAALFGQAAFEAGMVKATYGTGSFILVNTDEMVLYSDNLLTTIAWGLNGRVSYALEGSIFVTGAAVQWLRDGIKIIKHASETEELATKLESNEGVYFVPAFVGLGAPYWDQFARGIIIGITRGTGREHLARATLEAIAYLTRDVVDEMEKLVQIKELRVDGGATANDFLMQFQADILNRKVIRPVVKETTALGAAYLAGLAVDYWADTREIAELWKAERIFEPKMDEKTRERLYKGWKEAVKRAMGWAKVVDSAKSN,seq_44ca176bd12851c9,atp +fold5_WT_idx006092,test,O=C(O)CO,MEITNVMEYEEIARQKLPKMVYDYYASGAEDQWTLKENRNAFSRILFRPRILIDVSKIDMTTSVLGFKISMPIMIAPTAMQKMAHPEGEYATARAASAAGTIMTLSSWATSSVEEVASTGPGIRFFQLYVYRDRNVVAQLVRRAERAGFKAIALTVDTPRLGRREADIKNRFTLPPFLTLKNFEGLDLGKMDKSDDSGLSSYVAGQIDRTLSWKDIKWLQTITSLPILVKGVLTAEDTRLAIQNGAAGIIVSNHGARQLDYVPATIMALEEVVKAAQGRVPVFLDGGVRRGTDVFKALALGASGIFIGRPVVFSLAAEGEAGIRKVLQMLRDEFELTMALSGCRSLREITRDHIVTDWDLPRPVASARL,seq_4f1502e54b0fd17e,atp +fold5_WT_idx006350,test,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MDKLFSMIEVEVNSQCNRTCWYCPNSVSKRKETGEMDPALYKTLMEQLSSLDFAGRISFHFYGEPLLCKNLDLFVGMTTEYIPRARPIIYTNGDFLTEKRLQTLTELGIQKFIVTQHAGAKHKFRGVYDQLAGADKEKVVYLDHSDLVLSNRGGILDNIPQASKANMSCMVPSNLAVVTVLGNVLPCFEDFNQKMVMGNIGEQHISDIWHNDKFTSFRKMLKEGHRGKSDLCKNCNNVSVQTEEQYDYVL,seq_daa861abb6b9073b,3-deoxy-d-manno-octulosonate +fold5_MD_idx006396,test,Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(O)O)O2)c(=O)nc1O,MAARRGALIVLEGVDRAGKSTQSRKLVEALCAAGHRAELLRFPERSTEIGKLLSSYLQKKSDVEDHSVHLLFSANRWEQVPLIKEKLSQGVTLVVDRYAFSGVAYTGAKENFSLDWCKQPDVGLPKPDLVLFLQLQLADAAKRGAFGHERYENGAFQERALRCFHQLMKDTTLNWKMVDASKSIEAVHEDIRVLSEDAIRTATEKPLGELWK,seq_0b241437ddbc6020,phosphate +fold5_WT_idx006495,test,CC(=O)N1c2ccc(O)cc2Oc2cc(O)ccc21,MGVPFFSSLRCMVDLGPCWAGGLTAEMKLLLALAGLLAILATPQPSEGAAPAVLGEVDTSLVLSSMEEAKQLVDKAYKERRESIKQRLRSGSASPMELLSYFKQPVAATRTAVRAADYLHVALDLLERKLRSLWRRPFNVTDVLTPAQLNVLSKSSGCAYQDVGVTCPEQDKYRTITGMCNNRRSPTLGASNRAFVRWLPAEYEDGFSLPYGWTPGVKRNGFPVALARAVSNEIVRFPTDQLTPDQERSLMFMQWGQLLDHDLDFTPEPAARASFVTGVNCETSCVQQPPCFPLKIPPNDPRIKNQADCIPFFRSCPACPGSNITIRNQINALTSFVDASMVYGSEEPLARNLRNMSNQLGLLAVNQRFQDNGRALLPFDNLHDDPCLLTNRSARIPCFLAGDTRSSEMPELTSMHTLLLREHNRLATELKSLNPRWDGERLYQEARKIVGAMVQIITYRDYLPLVLGPTAMRKYLPTYRSYNDSVDPRIANVFTNAFRYGHTLIQPFMFRLDNRYQPMEPNPRVPLSRVFFASWRVVLEGGIDPILRGLMATPAKLNRQNQIAVDEIRERLFEQVMRIGLDLPALNMQRSRDHGLPGYNAWRRFCGLPQPETVGQLGTVLRNLKLARKLMEQYGTPNNIDIWMGGVSEPLKRKGRVGPLLACIIGTQFRKLRDGDRFWWENEGVFSMQQRQALAQISLPRIICDNTGITTVSKNNIFMSNSYPRDFVNCSTLPALNLASWREAS,seq_48da005dbddcb2bf,p-nitrophenyl propionate +fold5_WT_idx006497,test,N[C@@H](Cc1ccc(O)cc1)C(=O)O,MTAPADTVHPAGQPDYVAQVATVPFRLGRPEELPGTLDELRAAVSARAGEAVRGLNRPGARTDLAALLAATERTRAALAPVGAGPVGDDPSESEANRDNDLAFGIVRTRGPVAELLVDAALAALAGILEVAVDRGSDLEDAAWQRFIGGFDALLGWLADPHSAPRPATVPGAGPAGPPVHQDALRRWVRGHHVFMVLAQGCALATACLRDSAARGDLPGAEASAAAAEALMRGCQGALLYAGDANREQYNEQIRPTLMPPVAPPKMSGLHWRDHEVLIKELAGSRDAWEWLSAQGSERPATFRAALAETYDSHIGVCGHFVGDQSPSLLAAQGSTRSAVGVIGQFRKIRLSALPEQPATQQGEPS,seq_e3da25aee1dd6abd,p-nitrophenyl butyrate +fold5_WT_idx006626,test,Oc1ccc(O)cc1,MADVVTEFGALTDYRKGGVEIIDDDPRNYVFSNVFEVAANAAPYERVAVGKNFEYVIESARAEGTSGWFSCAHDEFVLAMDGQIEVHLLKLDNSDAYVDPDSEGAVAIGEALPEGRKMGRIVLRRGHMALLPVGAAYRFYAEQPAAMLFQSIEGAVTVQKWGEICQTEAA,seq_2158e793dfa1a705,malonyl-coa +fold5_WT_idx006628,test,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1,MFFRVFLHFIRSHSATAVDFLPVMVHRLPVFKRYMGNTPQKKAVFGQCRGLPCVAPLLTTVEEAPRGISARVWGHFPKWLNGSLLRIGPGKFEFGKDKYNHWFDGMALLHQFRMAKGTVTYRSKFLQSDTYKANSAKNRIVISEFGTLALPDPCKNVFERFMSRFELPGKAAAMTDNTNVNYVRYKGDYYLCTETNFMNKVDIETLEKTEKVDWSKFIAVNGATAHPHYDLDGTAYNMGNSFGPYGFSYKVIRVPPEKVDLGETIHGVQVICSIASTEKGKPSYYHSFGMTRNYIIFIEQPLKMNLWKIATSKIRGKAFSDGISWEPQCNTRFHVVEKRTGQLLPGRYYSKPFVTFHQINAFEDQGCVIIDLCCQDNGRTLEVYQLQNLRKAGEGLDQVHNSAAKSFPRRFVLPLNVSLNAPEGDNLSPLSYTSASAVKQADGTIWCSHENLHQEDLEKEGGIEFPQIYYDRFSGKKYHFFYGCGFRHLVGDSLIKVDVVNKTLKVWREDGFYPSEPVFVPAPGTNEEDGGVILSVVITPNQNESNFILVLDAKNFEELGRAEVPVQMPYGFHGTFIPI,seq_3df5c10851ee604f,"2,5-dihydroxybenzoyl-coa" +fold5_WT_idx006793,test,O=C(O)c1ccc(O)cc1,MAVQAPSKTYGFQKAPIQLTFVVVGAGLGGVAASICLRLAGHRVILLEAATELGEVGAGIQIPPPSTKILKAIGVLDAVDKVSIHPHDILVKKYKGELLSTQNLVPYVSEKYDGMYLHIHRADYHKVLVDRAEELGVEIHTNSRVVDIDFEKATVTTATGKQYSGDVIVGYDGVRSQTRALLTGDSSGAYDTGDLAYRALIKVEDMKKVPGLEKFYANPNINFWWGPTMHIVMYFLHEGEICNVVALCPDTLPKGVLKQDASQEELLDLVKGWDQDLTTVFKLITSVSKWRLQDSRELKTWVNSKTGNFIILGDASHSTLPYLASGASQAVEDGAVLAGLFSKIESRDQIPQLLQMTENLRKWRSSQVVRGSHQCQDIYHLPDGELQEIRDSYLYDKQPELGCPNRFADPVFQDFLWGYNAFDEVERAWKEFKAGGNPTYTYPNLYKPKSSGEKDVSGGGAAATLAAGNTPAAPLSASG,seq_6cafe26db26bf469,co2+ +fold5_WT_idx006863,test,C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12,MLAAMGSLAAALWAVVHPRTLLLGTVAFLLAADFLKRRRPKNYPPGPWRLPFLGNFFLVDFEQSHLEVQLFVKKYGNLFSLELGDISAVLITGLPLIKEALIHMDQNFGNRPVTPMREHIFKKNGLIMSSGQAWKEQRRFTLTALRNFGLGKKSLEERIQEEAQHLTEAIKEENGQPFDPHFKINNAVSNIICSITFGERFEYQDSWFQQLLKLLDEVTYLEASKTCQLYNVFPWIMKFLPGPHQTLFSNWKKLKLFVSHMIDKHRKDWNPAETRDFIDAYLKEMSKHTGNPTSSFHEENLICSTLDLFFAGTETTSTTLRWALLYMALYPEIQEKVQAEIDRVIGQGQQPSTAARESMPYTNAVIHEVQRMGNIIPLNVPREVTVDTTLAGYHLPKGTMILTNLTALHRDPTEWATPDTFNPDHFLENGQFKKREAFMPFSIGKRACLGEQLARTELFIFFTSLMQKFTFRPPNNEKLSLKFRMGITISPVSHRLCAVPQV,seq_dbef019cc7b33033,p-nitrophenyl-alpha-d-glucoside +fold5_WT_idx006890,test,CC(O)C(O)C1CNc2[nH]c(=N)nc(O)c2N1,MEEKEILWNEAKAFIAACYQELGKEEEVKDRLADIKSEIDLTGSYVHTKEELEHGAKMAWRNSNRCIGRLFWNSLNVIDRRDVRTKEEVRDALFHHIETATNNGKIRPTITIFPPEEKGEKQVEIWNHQLIRYAGYESDGERIGDPASCSLTAACEELGWRGERTDFDLLPLIFRMKGDEQPVWYELPRSLVIEVPITHPDIEAFSDLELKWYGVPIISDMKLEVGGIHYNAAPFNGWYMGTEIGARNLADEKRYDKLKKVASVIGIAADYNTDLWKDQALVELNKAVLHSYKKQGVSIVDHHTAASQFKRFEEQEEEAGRKLTGDWTWLIPPISPAATHIFHRSYDNSIVKPNYFYQDKPYE,seq_5f261369c533f3f8,isomaltose +fold5_WT_idx006934,test,CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2,MTTETIQSNANLAPLPPHVPEHLVFDFDMYNPSNLSAGVQEAWAVLQESNVPDLVWTRCNGGHWIATRGQLIREAYEDYRHFSSECPFIPREAGEAYDFIPTSMDPPEQRQFRALANQVVGMPVVDKLENRIQELACSLIESLRPQGQCNFTEDYAEPFPIRIFMLLAGLPEEDIPHLKYLTDQMTRPDGSMTFAEAKEALYDYLIPIIEQRRQKPGTDAISIVANGQVNGRPITSDEAKRMCGLLLVGGLDTVVNFLSFSMEFLAKSPEHRQELIERPERIPAACEELLRRFSLVADGRILTSDYEFHGVQLKKGDQILLPQMLSGLDERENACPMHVDFSRQKVSHTTFGHGSHLCLGQHLARREIIVTLKEWLTRIPDFSIAPGAQIQHKSGIVSGVQALPLVWDPATTKAV,seq_444e81a39effe888,eriodictyol 7-o-beta-d-glucoside +fold5_WT_idx007012,test,O=C(O)CCC(=O)C(=O)O,MNPADLPDTLDVAPLTGETGEPCSFGILIKPCRAGRHIGELSVTWLRALVYSHQLVVLRGFDHFASSDSLTRYCATFGEIMMWPYGAVLELVEHANPDDHIFANSYVPLHWDGMYLDTVPEFQLFQCVHAAGDMQGGRTTFSSTNAALRIATPAVRELWARAHGRYQRSVELYSNTVEAPIIGIHPLREFPVIRFCEPPDENDATFLNPSSYSFGGINKDEEEMLLVSLMKTLRDPRVYYAHQWQTGDFVLSDNLSLLHGREQYTHHSGRHLRRVHIHGRPQIANHHLVRSE,seq_670976ad646d9450,"3,4-dinitrophenyl-beta-d-xylopyranoside" +fold5_WT_idx007058,test,O=C[O-],MKVVLVLYDAGKHAQDEERLYGCTENALGIRDWLEKQGHDVVVTSDKEGQNSVLEKNISDADVIISTPFHPAYITKERIDKAKKLKLLVVAGVGSDHIDLDYINQSGRDISVLEVTGSNVVSVAEHVVMTMLVLVRNFVPAHEQIISGGWNVAEIAKDSFDIEGKVIATIGAGRIGYRVLERLVAFNPKELLYYDYQSLSKEAEEKVGARRVHDIKELVAQADIVTINCPLHAGSKGLVNAELLKHFKKGAWLVNTARGAICVAEDVAAAVKSGQLRGYGGDVWFPQPAPKDHPWRSMANKYGAGNAMTPHYSGSVIDAQVRYAQGTKNILESFFTQKFDYRPQDIILLNGKYKTKSYGADK,seq_b9cb9df8035204ca,"1,4-beta-d-xylan" +fold5_WT_idx007078,test,CC(=O)C(=O)[O-],MAAVSGLVRRPLREVSGLLKRRFHWTAPAALQVTVRDAINQGMDEELERDEKVFLLGEEVAQYDGAYKVSRGLWKKYGDKRIIDTPISEMGFAGIAVGAAMAGLRPICEFMTFNFSMQAIDQVINSAAKTYYMSGGLQPVPIVFRGPNGASAGVAAQHSQCFAAWYGHCPGLKVVSPWNSEDAKGLIKSAIRDNNPVVVLENELMYGVPFEFPPEAQSKDFLIPIGKAKIERQGTHITVVSHSRPVGHCLEAAAVLSKEGVECEVINMRTIRPMDMETIEASVMKTNHLVTVEGGWPQFGVGAEICARIMEGPAFNFLDAPAVRVTGADVPMPYAKILEDNSIPQVKDIIFAIKKTLNI,seq_56769b5578058b86,12(13)-epome +fold5_WT_idx007129,test,C[C@H](O)C=O,MSVPVQHPMYIDGQFVTWRGDAWIDVVNPATEAVISRIPDGQAEDARKAIDAAERAQPEWEALPAIERASWLRKISAGIRERASEISALIVEEGGKIQQLAEVEVAFTADYIDYMAEWARRYEGEIIQSDRPGENILLFKRALGVTTGILPWNFPFFLIARKMAPALLTGNTIVIKPSEFTPNNAIAFAKIVDEIGLPRGVFNLVLGRGETVGQELAGNPKVAMVSMTGSVSAGEKIMATAAKNITKVCLELGGKAPAIVMDDADLELAVKAIVDSRVINSGQVCNCAERVYVQKGIYDQFVNRLGEAMQAVQFGNPAERNDIAMGPLINAAALERVEQKVARAVEEGARVAFGGKAVEGKGYYYPPTLLLDVRQEMSIMHEETFGPVLPVVAFDTLEDAISMANDSDYGLTSSIYTQNLNVAMKAIKGLKFGETYINRENFEAMQGFHAGWRKSGIGGADGKHGLHEYLQTQVVYLQS,seq_28b27cb7a219c2c3,mn2+ +fold5_WT_idx007131,test,CC(=O)C=O,MSEQIPKTQKAVVFDTNGGQLVYKDYPVPTPKPNELLIHVKYSGVCHTDLHAWKGDWPLATKLPLVGGHEGAGVVVGMGENVKGWKIGDFAGIKWLNGSCMSCEFCQQGAEPNCGEADLSGYTHDGSFEQYATADAVQAAKIPAGTDLANVAPILCAGVTVYKALKTADLAAGQWVAISGAGGGLGSLAVQYARAMGLRVVAIDGGDEKGEFVKSLGAEAYVDFTKDKDIVEAVKKATDGGPHGAINVSVSEKAIDQSVEYVRPLGKVVLVGLPAHAKVTAPVFDAVVKSIEIKGSYVGNRKDTAEAIDFFSRGLIKCPIKIVGLSDLPEVFKLMEEGKILGRYVLDTSK,seq_1359484f76b4ca59,phe-pro-ala +fold5_MD_idx007212,test,N=C(N)NCCC[C@H](N=C(O)[C@H](Cc1ccccc1)N=C(O)[C@@H]1CCCN1C(=O)[C@H](CO)N=C(O)[C@H](Cc1ccccc1)N=C(O)CN=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)C(=O)O,MAQACWGCYPWLVLICACAWGHPKSLNQREDVRNCSTSPPYLPVTAVNTTAQLTALREQMLTQNLSAYIIPDTDAHMSEYIGECDQRRAWITGFIGSAGIAVVTERKAALWTDSRYWTQAERQMDCNWELHKEVSTGHIVTWLLTEIPVGGRVGFDPFLFSIDSWESYDVALQDADRELVSITVNLVDLVWGSERPPLPNAPIYALQEAFAGSTWQEKVSNIRSQMQKHHERPTAVLLSALDETAWLFNLRSSDIPYNPFFYSYTLLTDSSIRLFANKSRFSSETLQYLNSSCNSSMCVQLEDYSQIRDSIQAYTSGDVKIWIGTRYTSYGLYEVIPKEKLVEDDYSPVMITKAVKNSREQALLKASHVRDAVAVIRYLAWLEKNVPTGTVDEFSGAKRVEEFRGEEEFFSGPSFETISASGLNAALAHYSPTKELHRKLSSDEMYLLDSGGQYWDGTTDITRTVHWGTPSAFQKEAYTRVLIGNIDLSRLVFPAATSGRVVEAFARKALWDVGLNYGLGTGHGIGNFLCVHEWPVGFQYGNIPMAEGMFTSIEPGYYQDGEFGIRLEDVALVVEAKTKYPGTYLTFEVVSLVPYDRKLIDVSLLSPEQLQYLNRYYQAIREKVGPELQRRGLLEELSWLQRHTEPLSARAAPTTSLGSLMTVSALAILGWSV,seq_5a60fbbf1219899a,ethyl 2-phenylacetate +fold5_WT_idx007234,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MPIATINPATGETVKTFTAATDDEVDAAIARAHRRFADYRQTSFAQRARWANATADLLEAEADQAAAMMTLEMGKTLAAAKAEALKCAKGFRYYAENAEALLADEPADAAKVGASAAYGRYQPLGVILAVMPWNFPLWQAVRFAAPALMAGNVGLLKHASNVPQCALYLADVIARGGFPDGCFQTLLVSSGAVEAILRDPRVAAATLTGSEPAGQSVGAIAGNEIKPTVLELGGSDPFIVMPSADLDAAVSTAVTGRVQNNGQSCIAAKRFIVHADIYDDFVDKFVARMAALRVGDPTDPDTDVGPLATEQGRNEVAKQVEDAAAAGAVIRCGGKRLDRPGWFYPPTVITDISKDMALYTEEVFGPVASVFRAANIDEAVEIANATTFGLGSNAWTRDETEQRRFIDDIVAGQVFINGMTVSYPELPFGGVKRSGYGRELSAHGIREFCNIKTVWIA,seq_c898453ebb6b5685,acetate +fold5_MD_idx007247,test,CSCC[C@H](N=C(O)[C@H](Cc1c[nH]c2ccccc12)N=C(O)CN=C(O)[C@H](Cc1ccc(O)cc1)N=C(O)[C@H](C)N=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](CC(C)C)N=C(O)[C@H](Cc1c[nH]c2ccccc12)N=C(O)[C@@H]1CCCN1C(=O)CN=C(O)[C@@H]1CCC(O)=N1)C(O)=N[C@@H](CC(=O)O)C(O)=N[C@@H](Cc1ccccc1)C(=N)O,MDARHQPWFLVFATFLLVSGLPAPEKFVKDIDGGIDQDIFDINQGLGLDLFEGDIKLEANGKNSIIGDHKRWPHTIPYVLEDSLEMNAKGVILNAFERYRLKTCIDFKPWSGEANYISVFKGSGCWSSVGNIHAGKQELSIGTNCDRIATVQHEFLHALGFWHEQSRADRDDYVIIVWDRIQPGYEHNFNIYNDSVSDSLNVPYDYTSVMHYSKTAFQNGTESTIVTRISEFEDVIGQRMDFSDYDLLKLNQLYNCTSSLSFMDSCDFELENICGMIQSSGDSADWQRVSQVLSGPESDHSKMGQCKDSGFFMHFNTSILNEGATAMLESRLLYPKRGFQCLEFYLYNSGSGNDQLNIYTREYTTGQQGGVLTLQRQIKEVPIGSWQLHYVTLQVTKKFRVVFEGLRGPGTSSGGLSIDDINLSETRCPHHIWHIQNFTQILGGQDTSVYSPPFYSSKGYAFQIYMDLRSSTNVGIYFHLISGANDDQLQWPCPWQQATMTLLDQNPDIRQRMFNQRSITTDPTMTSDNGSYFWDRPSKVGVTDVFPNGTQFSRGIGYGTTVFITRERLKSREFIKGDDIYILLTVEDISHLNSTSAVPDPVPTLAVHNACSEVVCQNGGICVVQDGRAECKCPAGEDWWYMGKRCEKRGSTRDTVIIAVSSTVTVFAVMLIITLVSVYCTRRKYRKKARANTAAMTLENQHAF,seq_ecf95a5fcc072ebf,l-glutamine +fold5_WT_idx007387,test,O[C@@H]1C(c2ccccc2)=CC=C[C@@H]1O,MKLTGEVALITGGASGLGRALVDRFVAEGARVAVLDKSAERLRELEVAHGGNAVGVVGDVRSLQDQKRAAERCLAAFGKIDTLIPNAGIWDYSTALADLPEDKIDAAFDDIFHVNVKGYIHAVKACLPALVSSRGSVVFTISNAGFYPNGGGPLYTATKHAVVGLVRQMAFELAPHVRVNGVAPGGMNTDLRGPSSLGLSEQSISSVPLADMLKSVLPIGRMPALEEYTGAYVFFATRGDSLPATGALLNYDGGMGVRGFLTAAGGADLPEKLNINREGQE,seq_ece49a94962f7630,ampicillin +fold5_MD_idx007409,test,N=C(O)N[C@@H](CC(=O)O)C(=O)O,MNYLFKNGRYMNEEGKIVATDLLVQDGKIAKVAENITADNAEVIDVNGKLIAPGLVDVHVHLREPGGEHKETIETGTLAAAKGGFTTICAMPATRPVPDCREHMEDLQNRIKEKAHVNVLPYGAITVRQAGSEMTDFETLKELGAFAFTDDGVGVQDASMMLAAMKRAAKLNMAVVAHCEENTLINKGCVHEGKFSEKHGLNGIPSVCESVHIARDILLAEAADCHYHVCHVSTKGSVRVIRDAKRAGIKVTAEVTPHHLVLCEDDIPSADPNFKMNPPLRGKEDHEALIEGLLDGTIDMIATDHAPHTAEEKAQGIERAPFGITGFETAFPLLYTNLVKKGIITLEQLIQFLTEKPADTFGLEAGRLKEGRTADITIIDLEQEEEIDPTTFLSKGKNTPFAGWKCQGWPVMTIVGGKIAWQKESALV,seq_f9f19db71bec982c,imipenem +fold5_WT_idx007425,test,CCCCC/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MIIKPRVRGFICVTAHPTGCEANVKKQIDYVTTEGPIANGPKRVLVIGASTGYGLAARITAAFGCGADTLGVFFERPGEEGKPGTSGWYNSAAFHKFAAQKGLYAKSINGDAFSDEIKQLTIDAIKQDLGQVDQVIYSLASPRRTHPKTGEVFNSALKPIGNAVNLRGLDTDKEVIKESVLQPATQSEIDSTVAVMGGEDWQMWIDALLDAGVLAEGAQTTAFTYLGEKITHDIYWNGSIGAAKKDLDQKVLAIRESLAAHGGGDARVSVLKAVVTQASSAIPMMPLYLSLLFKVMKEKGTHEGCIEQVYSLYKDSLCGDSPHMDQEGRLRADYKELDPEVQNQVQQLWDQVTNDNIYQLTDFVGYKSEFLNLFGFGIDGVDYDADVNPDVKIPNLIQG,seq_eb1a451527937238,imipenem +fold5_WT_idx007493,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MPKLIKERVPTPERPVEERIKDFKEVNLGYTFELAKKEAERCLQCPPEYAPCIKGCPVHINIPAFIAKIKEGDIKGALRIIWNDNTLPAITGRVCPQEDQCEGACVVGKVGDPVNIGKLERFVADYAREHGIEEELLREFTEKCDGSKGKVAVVGAGPAGLTCAGELAKMGYKVTIFEALHKPGGVLAYGIPEFRLPKEILDHELKKLKMLGVEIRTDHVVGKTVTLDELLQEYDAVFIGTGAGTPKLLNIPGILLDRIYSANEFLTRINLMKAYEFPEYDTPIAVGKKVIVIGAGNTAMDAARSALRLGAEVTIAYRRGREDMTAREEEIKHAEEEGVKFEFFLQPVEFIGDENGRVKAVKFERTKPLEERDSKGKRKIVGTGEYVTLEADTVIIAIGLEPNKIITEDGRLKTNPDGTIVVDENLMTSIPGVFAGGDAIRGEATVILAMGDGKRAAKAIDEYIRRKRGQNS,seq_6cfc7e5a275298fd,penicillin g +fold5_WT_idx007591,test,NCCCC[C@H](N)C(=O)O,MEPRVGNWKLFAVSVLFLTLYPGHAAGVSPKEHLAMCLKDDDYQVLLDTLENGLPPIDTSHHVVIVGAGIAGLTAAWLLEQAGHRVTILEASGRVGGRVETYRNEEENWYAELGAMRIPSSHKMVHWFAATLKVELNEFIMDDPDTFYFVNGVLAKTETVKNNPDILNYNVAVEEKGKSADQLLEEALKTVKDFVVENSCKDALVKYSGYSVKDYLVEEGLSSEAVRMIGDLLNEQSLMYTALSEMIYDQADVNDDVIYSEVTGGSDLLSTALGNDLKVTPILLNSKVKLIKQSEEGVTVSYETGQPSSLKAISADRVLVTTTTKAALFMDFDPTLPAKKMEALRAAHYDSSTKILLTFSERFWEKDGIKGGKSITDGPTRYIYYPTNNFPKNETIGILLASYTWSDDSLLFLGVSDEDLKEMALRDVAKIHGEHVKSLCTGVVVKKWSQDPHSLGAFALFTPYQHVEYAEELFKSEGRVHFAGEHTAFPHAWIETSMKSAIRAATNINQEAARTQHDEF,seq_2bfe98b3c63808b3,piperacillin +fold5_WT_idx007726,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MEILPIPAESFKVGFIGAGKMAESIARGVVASGVLPPNRICTAVHSNLNRRDVFESFGVNVFSTSEEVVKESDVVIFSVKPQVVKKAVTELKSKLSKNKILVSVAAGIKLNDLQEWSGQDRFIRVMPNTPAAVGEAASVMSLGTGATEEDGAIVAMLFGAVGKILKADEKMFDAVTGLSGSGPAYIFLAIEALADGGVAAGLPRELALSLASQTVSSWSCNDG,seq_9514edcc16846ef5,moxalactam +fold5_WT_idx007788,test,N=c1nc(O)c2c([nH]1)NCC(CN(C=O)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2,MKIAVIGQSLFGQEVYKELKNEGHMIVGVFTIPDKDGKVDPLAIEAEKDGVPVFKFPRWRLKGKAITEVVDQYKAVGAELNVLPFCSQFIPMEVIDHPKHGSIIYHPSLLPRHRGASAINWTLIHGDKKGGFTVFWADDGLDTGPILLQRECDVEPNDNVNSIYKRFLFPEGVKGMVEAVRLIATGKAPRIKQPEEGATYECIQKKENSKIDWNQPAEAIHNWIRGNDRVPGAWAEIDGKSVSFYGSTLLENDHFSSNGQPLEIPGASRAALVTKNGLVLFGNDGKMLLVKNLQFEDGKMIPGSQYFKAGVTSTVELSEDENRFAEQMRVVWKSILTNVEKIEDTTDFFKSGAASMDVVRLVEEVKLRAAQLQLQNEDVYMATSFQEFIQMCVRKLRGEDEEEEFNVDYVEKKLNNMTIHIPHQLFINGEFVDAEGGKTYKSINPTDGQAICDVSLAQISDVEKAVAAAKEAFEEGEWGKMNPRDRGKLLYKLADLMEQHQEELATIESIDSGAVYTLALKTHIGMSIQTFRYFAGWCDKIQGCTIPINQARPNRNLTFTKKEPIGVCGIVIPWNYPLMMLAWKTAACLAAGNTVVLKPAQVTPLTALKFAELTALAKFPKGVVNILPGSGSLVGQRLSDHPDVRKLGFTGSTEIGKHIMKSCAVSNVKKVSLELGGKSPLIIFNDCDLDKAVRMGMSSVFFNKGENCIAAGRLFIEESIHDIFLERVVSEIRKMKIGDPLDRSTDHGPQNHKAHLDKLVEYCEKGVKEGAKLVCGGKQVERPGFFFEPTVFTDVQDHMYIAVEESFGPVMIISKFSNGEVDKVLQRANATEFGLASGVFTRDISKALYVSEKLQAGTVFINTYNKTDVAAPFGGFKQSGFGKDLGQEALNEYLKTKCVTVEY,seq_b4ea21e1ab792d6d,zn2+ +fold5_WT_idx007866,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MAAILRKYIVVGGGVAGGYAAREFVKLGLQPGELTIFSKEAAAPYERPALSKAYLFPDAPARLPGFHVCVGSGGEKQLPDWYAEKGIELKLETEIVKADVENKTLTTNKGDIYEYGTLILATGSTFLNLADFKTPGADAKGIYYLRDIGDADKIVEAIKASKGDEAVVVGGGYIGLELAACLTMNKIKVNMVFPEPCLMPRLFTPELASFYERYYEGKGVNIIKGTTVTAFEKDDNGHVSKVLLKNGSSVNSTFVVVGVGARPLLAPLKGLIEEEKGGFKVDASFKTSNPNVYAVGDIATFPMKMYGDSRRVEHVDHARKSAMQAVQAIKAAEKGEVVDEYDYLPFFYSRSFNLSWQFYGDNVGETVLWGRNGAAASESKFGAYWVKDNKVMGAFLEGGSPDENKLIAKVAREQPTVNSTDELVSGGLGFASKI,seq_6e7e100fbfd06dc2,l-arginine +fold5_WT_idx007901,test,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MPHIDNDVKLDFKDVLLRPKRSTLKSRSEVDLTRSFSFRNSKQTYSGVPIIAANMDTVGTFEMAKVLCKFSLFTAVHKHYSLVQWQEFAGQNPDCLEHLAASSGTGSSDFEQLEQILEAIPQVKYICLDVANGYSEHFVEFVKDVRKRFPQHTIMAGNVVTGEMVEELILSGADIIKVGIGPGSVCTTRKKTGVGYPQLSAVMECADAAHGLKGHIISDGGCSCPGDVAKAFGAGADFVMLGGMLAGHSESGGELIERDGKKYKLFYGMSSEMAMKKYAGGVAEYRASEGKTVEVPFKGDVEHTIRDILGGIRSTCTYVGAAKLKELSRRTTFIRVTQQVNPIFSEAC,seq_fe4f64357200e822,n-formimino-l-glutamate +fold5_WT_idx007903,test,O=N[O-],MGAAGSSALARFVLLAQSRPGWLGVAALGLTAVALGAVAWRRAWPTRRRRLLQQVGTVAQLWIYPVKSCKGVPVSEAECTAMGLRSGNLRDRFWLVINQEGNMVTARQEPRLVLISLTCDGDTLTLSAAYTKDLLLPIKTPTTNAVHKCRVHGLEIEGRDCGEATAQWITSFLKSQPYRLVHFEPHMRPRRPHQIADLFRPKDQIAYSDTSPFLILSEASLADLNSRLEKKVKATNFRPNIVISGCDVYAEDSWDELLIGDVELKRVMACSRCILTTVDPDTGVMSRKEPLETLKSYRQCDPSERKLYGKSPLFGQYFVLENPGTIKVGDPVYLLGQ,seq_3159df18adf489c1,n(omega)-methyl-l-arginine +fold5_WT_idx007907,test,CN1C=CC(C2C=CN(C)C=C2)C=C1,MNKRIVTTALALATLLGVALLSGCQDVSTELKAPKYKTGIAETETKMSAFKGQFPQQYASYMKNNEDRIMTDYKGSVPYHKNDNVNPLPKGFKHAQPYLKNLWLGYPFMYEYNETRGHTYAIDDFLNIDRINRFAADGKGNLPATCWNCKTPKMMEWVSQYGDKFWSMDVNEFRAKDKINAHDETIGCANCHDPATMELRLYSEPLKDWLKRSGKDWQKMSRNEKRTLVCAQCHVEYYFTHKDNGPAAKPVFPWDNGFNPEDMYQYYKGHGAKGPDGKPGPFVDWVHAASKVPMIKMQHPEYETFQDGPHGAAGVSCADCHMQYVREDGKKISSHWMTSPMKDPEMRACRQCHADKTGEYLRQRVLYTQQKTFDQLLKAQEMSVKAHEAVRLANAYEGHRAANYEALMAEAREMVRKGQLFWDYVSAENSVGFHNPAKALDTLMTSMECSQKAVDLATEATDFGIAPALAGDIKKLVPPILTLSRKLQQDPEFLKQNPWTRLLPALPKAEQVWE,seq_8c81bbde6c95f2d5,l-arginine +fold5_WT_idx007912,test,[No],MNSEPVYPRFPFARPSGDEPPAEFHRLLRECPVSRVELWDGSHPWLVVKHKDVCEVLTDPRLSKVRQRDGFPEMSPGGKAAARNRPTFVDMDAPDHMHQRSMVSAFFNDEYVESRLPFIRDTVQHYLDRLIRAGKDGKEVDLVKHFALPIPSHIIYDILGIPIEDFEYLSGCDATRTNGSSTAAAAQAANKEILEYLERLVDKKTTNPSHDVISTLVIQQLKPGHIEKLDVVQIAFLLLVAGNATVVSMIALGVVTLLEHPDQLSRLLEDPSLSNLFVEELCRFHTASALATRRVATVDIELRGQKIRAGEGIIASNQAANRDPEVFPDPDTFDMFRKRGPEEALGFGYGDHRCIAEMLARAELETVFSTLFQTLPSLKLAIPKSEIQWTPPTRDVGIVGLPVTWDRD,seq_796c486ec0e44a71,1-(5'-phosphoribosyl)-5-formamido-4-imidazolecarboxamide +fold5_WT_idx007948,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MAHKIVIIGSGPAGHTAAIYAARANLNPVMYEGFMAGGIAAGGQLTTTTEVENFPGFPEGIDGTKLTQLFREQSIKYGTKIITQTITKVDFSSRPFKLWSDDELIEAQAVIIATGATAKRMNVIGEDIYWQRGISACAVCDGALPIYRNKELVVVGGGDSAVEEASHLTKFASKVYLVHRRDSLRASKIMQKRATTHPKIEIIWNSQVKEAKGDGKSLTSLTLENTTNGQKKELPVGGLFYAIGHKPNTDIFQGILDLDESGYIKTVPGSTKTNIEGIFAAGDVQDKIYRQAVSAAGSGCMAALDAERWLESREEE,seq_bc179d26d5832754,mg2+ +fold5_WT_idx007973,test,O=C1O[C@H]([C@@H](O)CO)C(=O)C1=O,MSGDATRTLGKGSQPPGPVPEGLIRIYSMRFCPYSHRTRLVLKAKDIRHEVVNINLRNKPEWYYTKHPFGHIPVLETSQCQLIYESVIACEYLDDAYPGRKLFPYDPYERARQKMLLELFCKVPHLTKECLVALRCGRECTNLKAALRQEFSNLEEILEYQNTTFFGGTCISMIDYLLWPWFERLDVYGILDCVSHTPALRLWISAMKWDPTVCALLMDKSIFQGFLNLYFQNNPNAFDFGLC,seq_44ab2f520f1e6fc8,adp +fold5_WT_idx007978,test,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MSGDATRTLGKGSQPPGPVPEGLIRIYSMRFCPYSHRTRLVLKAKDIRHEVVNINLRNKPEWYYTKHPFGHIPVLETSQCQLIYESVIACEYLDDAYPGRKLFPYDPYERARQKMLLELFCKVPHLTKECLVALRCGRECTNLKAALRQEFSNLEEILEYQNTTFFGGTCISMIDYLLWPWFERLDVYGILDCVSHTPALRLWISAMKWDPTVCALLMDKSIFQGFLNLYFQNNPNAFDFGLC,seq_44ab2f520f1e6fc8,2-hydroxy-datp +fold5_WT_idx007994,test,[O-][Cl+2]([O-])[O-],MSTDSDAETVDLADGVDHQVAMVMDLNKCIGCQTCTVACKSLWTEGGGRDYMYWNNVETKPGKGYPRNWEESGGGWKSSEHKERKPGQIPDKEDYGDAWEFNHEEIMYNGSDRPLRPDSDPEWGPNWDEDQGTGEYPNSYYFYLPRICNHCTHPSCVEACPRKAIYKREEDGIVLIDQERCRGYRYCVEGCPYKKVYYNATQKTSEKCIFCYPRIEGEGPDGKTFAPACAEDCPPQLRLVGFLDDEQGPIHKLVEEYEVALPLHPEYQTQPNVYYIPPFAPPQHSEDGESVDVDRIPRNYLEELFGERVHDALDTIEREREKVNRGGGSELLDMLTDTNPARKFRLEVFDDD,seq_0b3d9ca3d7f3f229,gtp +fold5_MD_idx008009,test,N=C(O)N=C1N=C(O)NC1(O)C(=O)O,MIALSQFNSLSKDEAAGLLAPCVALPAWGETLVSLRPFASRHALLQTAREAMANWGEDELNAALSAHPRIGEKPTGSQAHAALSRQEESSVDSENERLAQALREGNARYEARFGRVFLIRAKGRSGEEILQALTRRLQHTADEEVAEALAQLREITMLRLEGAIGE,seq_754f31e5145b45b2,ctp +fold5_WT_idx008032,test,C=Cc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[n-]2)c(C)c5C=C)C(C)=C4CCC(=O)O)C(CCC(=O)[O-])=C3C.[Zn+2],MPSDYAEIRNRVEHYFDRTATRAWARLTTADEKVSKVRQTVREGRDTMRAVMLSRLPDDLTGCRVMDAGCGTGLTTVELARRGADVVAVDISPQLIDIAKDRLPPELRGKVSFHVGDMADPALGQFDYVVAMDSLIYYRAPDIGRVLTELGKRTHSAIVFTVAPKTAFLMAFWWLGKLFPRSNRSPVMIPHALDKLQRHAGDSLIKIDRVARGFYISECLEYRP,seq_72a46cfb6b0fb818,gdp +fold5_WT_idx008055,test,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MAQFYSAKRRTTTRQIITVSVNDLDSFGQGVARHNGKTLFIPGLLPQENAEVTVTEDKKQYARAKVVRRLSDSPERETPRCPHFGVCGGCQQQHASVDLQQRSKSAALARLMKHDVSEVIADVPWGYRRRARLSLNYLPKTQQLQMGFRKAGSSDIVDVKQCPILAPQLEALLPKVRACLGSLQAMRHLGHVELVQATSGTLMILRHTAPLSSADREKLERFSHSEGLDLYLAPDSEILETVSGEMPWYDSNGLRLTFSPRDFIQVNAGVNQKMVARALEWLDVQPEDRVLDLFCGMGNFTLPLATQAASVVGVEGVPALVEKGQQNARLNGLQNVTFYHENLEEDVTKQPWAKNGFDKVLLDPARAGAAGVMQQIIKLEPIRIVYVSCNPATLARDSEALLKAGYTIARLAMLDMFPHTGHLESMVLFSRVK,seq_c96d766582e71409,2-oxohexanoate +fold5_WT_idx008112,test,CC1=CC(=O)c2ccccc2C1=O,MAALLGIVSPVTFTGKHPVNSRSRRRTVVKCSNERRILFNRIAPVYDNLNDLLSLGQHRIWKNMAVSWSGAKKGDYVLDLCCGSGDLAFLLSEKVGSTGKVMGLDFSSEQLAVAATRQSLKARSCYKCIEWIEGDAIDLPFDDCEFDAVTMGYGLRNVVDRLRAMKEMYRVLKPGSRVSILDFNKSNQSVTTFMQGWMIDNVVVPVATVYDLAKEYEYLKYSINGYLTGEELETLALEAGFSSACHYEISGGFMGNLVAMR,seq_9c35fdf52df7f3cf,l-tyrosine +fold5_WT_idx008133,test,N=C(N)NCCC[C@H](N)C(=O)O,MRHVQEARAVPAEHEARPAPVTMPANGSPYRLGAALLQSLAQEMNALAEQASALLSMPPESLSLDADAFAQIARRNVPRWHFAMLNDTERNTALMTALERGIPAGATVLDIGSGSGLLAMAAARAGAGRVFTCEMNPLLAEIARNVISAHGMSDVITVIGKPSTALDPVRDLGGPVDVLVSEIVDCGLIGEGLLPSVRHAREHLLKPDGIMLPSAARLHGRLVSSDEVLKLNQVTTAGGFDVSLMNTVATRGHFPVRLDTWPHRFLSEAAPLVEFDLARSALEPGERPLALTATADGEVQALAVWFELDMGSGITLSNPPDNPRSHWMQGWVPLDKPVPVKAGETLALRLGWSDFTLRVSI,seq_6999844ed25cc6be,phosphoenolpyruvate +fold5_WT_idx008173,test,O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MASIEKVANCIRCLAADIVQGGKSGHPGTPMGMAPMSAVLWTEVMKYNSQDPDWVDRDRFVMSNGHGCALQYALLHMAGYNLTMDDLKGFRQDGSRTPGHPERFVTPGVEVTTGPLGQGIANAVGLAIAEAHLAATFNRPGYNIVDHYTYVYCGDGCLMEGVCQEALSLAGHLALEKLIVIYDSNYISIDGSTSLSFTEQCHQKYVAMGFHVIEVKNGDTDYEGLRKALAEAKATKGKPKMIVQTTTIGFGSSKQGTEKVHGAPLGEEDIANIKAKFGRDPQKKYDVDDDVRAVFRMHIDKCSAEQKAWEELLAKYTAAFPAEGAAFVAQMRGELPSGWEAKLPTNSSAIATRKASENCLAVLFPAIPALMGGSADLTPSNLTRPASANLVDFSSSSKEGRYIRFGVREHAMCAILNGLDAHDGIIPFGGTFLNFIGYALGAVRLAAISHHRVIYVATHDSIGVGEDGPTHQPVELVAALRAMPNLQVIRPSDQTETSGAWAVALSSIHTPTVLCLSRQNTEPQSGSSIEGVRHGAYSVVDVPDLQLVIVASGSEVSLAVDAAKALSGELRVRVVSMPCQELFDAQPDTYRQAVLPAGVPVVSVEAYVSFGWEKYSHAHVGMSGFGASAPAGVLYKKFGITVEEVVRTGRELAKRFPDGTAPLKNSSFSKM,seq_5c6df34d2e567d83,1-(2-carboxyphenylamino)-1-deoxy-d-ribulose 5-phosphate +fold5_WT_idx008180,test,O=C[C@H](O)[C@H](O)COP(=O)(O)O,MSNSLEALKATGTVIVTDTGEFESIAKYKPQDATTNPSLILAVSKKPEYAALVDAAAKAATGANAKEKASNALDILLVEFGTKILEIVPGRVSTEVDARLSFDKDATIKKALHIIELYKQKGISKDRVLIKIASTWEGIQAAAELEAKHGIHCNLTLLFSFVQAVTAAEAKATLISPFVGRILDWYKKSTGKTYESSEDPGVHSVKSIYNYYKKFGYDTIVMGASFRNTGEIKELAGVDYLTVSPALLEELVNSTEAVPKKLEKSQATSLDLEKVSYINDEAKFRFELNEDQMATEKLSEGIRKFAADAVTMLEELEKRVA,seq_15587d3d93ac1e48,1-(2-carboxyphenylamino)-1-deoxy-d-ribulose 5-phosphate +fold5_WT_idx008185,test,CC(=O)C(=O)[O-],MATTAAAAAATLSAAATAKTGRKNHQRHHVLPARGRVGAAAVRCSAVSPVTPPSPAPPATPLRPWGPAEPRKGADILVEALERCGVSDVFAYPGGASMEIHQALTRSPVITNHLFRHEQGEAFAASGYARASGRVGVCVATSGPGATNLVSALADALLDSVPMVAITGQVPRRMIGTDAFQETPIVEVTRSITKHNYLVLDVEDIPRVIQEAFFLASSGRPGPVLVDIPKDIQQQMAVPVWDTSMNLPGYIARLPKPPATELLEQVLRLVGESRRPILYVGGGCSASGDELRRFVELTGIPVTTTLMGLGNFPSDDPLSLRMLGMHGTVYANYAVDKADLLLAFGVRFDDRVTGKIEAFASRAKIVHIDIDPAEIGKNKQPHVSICADVKLALQGLNALLDQSTTKTSSDFSAWHNELDQQKREFPLGYKTFGEEIPPQYAIQVLDELTKGEAIIATGVGQHQMWAAQYYTYKRPRQWLSSAGLGAMGFGLPAAAGASVANPGVTVVDIDGDGSFLMNIQELALIRIENLPVKVMVLNNQHLGMVVQWEDRFYKANRAHTYLGNPECESEIYPDFVTIAKGFNIPAVRVTKKSEVRAAIKKMLDTPGPYLLDIIVPHQEHVLPMIPSGGAFKDMILDGDGRTVY,seq_e3a5cbe5ebaf63d4,ctp +fold5_WT_idx008186,test,CC(=O)C(=O)[O-],MVHVKMKGSKMLFEALLKEGVDTIFGIPGGAIINVYDELCNYEDKINFYLFRHEQGATHAADGYARVTGKPGVVIVTSGPGATNTVTGIATAYMDSIPIVVITGQVPTSFIGTDAFQEVDVTGITMPITKHNHLVTSIEELPYAIKEMFYVATTGRPGPVLLDFPKDIQTAEGEFNYPDTVEIPGYKPTVKGHPKQIKKAVELLKESKRPVVIVGGGANLSGAMDLVNQFIDKFKVPAVSTLMGRGVNPSDEKLYYEGIGMHGTYYGNYAVANADLIIALGVRFSDRILGNPRTFAKNARIVHVDIDPAEIGKNVRVDVPIVGDLKSVLEEFLKYEIETDFSDWIEELQEIKKKYPLTYKRDGKLIKPQYVVEKVNEVFPDDTVVVADVGQNQMWVAQFYKFKHQRSFLCSGGLGTMGYALPAGIGAKIGAPDKEVVVFAGDGGFQMNIQELMTIKRYNLPVKIIVMDNKALGMVRQWQQLFFNCRYSATILSDNPDFAKIAEAVGIKAMRIEKPDQVDEAIEKLAKSKEPMLIHAVVDPAENVLPMVPPGGDVGTPLIEAPYDETFVERVLKVIEESRRGDER,seq_30ea76828e9653cd,phosphoenolpyruvate +fold5_WT_idx008283,test,CCCCCCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MQLVDRVRGAVTGMSRRLVVGAVGAALVSGLVGAVGGTATAGAFSRPGLPVEYLQVPSPSMGRDIKVQFQSGGANSPALYLLDGLRAQDDFSGWDINTPAFEWYDQSGLSVVMPVGGQSSFYSDWYQPACGKAGCQTYKWETFLTSELPGWLQANRHVKPTGSAVVGLSMAASSALTLAIYHPQQFVYAGAMSGLLDPSQAMGPTLIGLAMGDAGGYKASDMWGPKEDPAWQRNDPLLNVGKLIANNTRVWVYCGNGKPSDLGGNNLPAKFLEGFVRTSNIKFQDAYNAGGGHNGVFDFPDSGTHSWEYWGAQLNAMKPDLQRALGATPNTGPAPQGA,seq_9cb137f4583af595,"2,4-dimethylbenzaldehyde" +fold5_WT_idx008340,test,O=C(CO)COP(=O)(O)O,MDAEAEVVHPVGIEMVHRTRPEDAFPRNWVRLGRDRFAVEAVLPHDHPFFAPVGDDLHDPLLVAEAMRQAAMLAFHAGYGIPLGYHFLLTELDYVCHPEHLGVGGEPTEIGLEVFCSDLKWRAGLPAQGRVGWAVHRGDRLAATGVAATRFSTPKAYRRMRGDVPVEGISLPETAPVPASPAGRARVEDVVLSGTGREGVWELRVDTRHPTLFQRPNDHVPGMLLLEAARQAACLVAGPAGIVPVEARTRFHRYSEFGSPCWIGAVVQPGADEDTVTVRVTGHQDGETVFSTVLSGPRAHG,seq_bd5311f6c3ca32ed,mn2+ +fold5_WT_idx008436,test,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MSELTLRTIADEDDYESYMASAYSVFLRDPQKDEIEVNRKFTELDRMIGFHDGKKWVATTGAFSRHVVLPGGAVVPVAAVTAVTVSPTHRRRGLLTTMMRHQLADIRSRGESLAMLFASEALIYGRFGYGVATESAELSGQVRELAFRPTVDLGDGTLEEVSAETFLASAPAIYDAVIPGLPGQMSRTPEWWASWTLDSEELQKESGKVRFVLHYESDGTASGFAIYRPKPGWGDAGPNAELHVQEVLGTNPRSYARTWRYLLDMDLVRKIKYHGASVQEELRYLVANHPSLECVVSDAIQVRLVDIPRALAQRRYAADVDVVLEVTDDFLPENSGRYRLRGGLDHASCEITTDDADIALTVRDLGSVYMGGVSLQVLASAGLVTELRAGAVQRAATAFGWPVAPSAPDDF,seq_c1b80e9657a3f792,2-phospho-d-glycerate +fold5_MD_idx008544,test,[Fe+2],MTQKLAVVLFNLGGPDGPDAVRPFLFNLFRDPAIIGAPALIRYPLAALISTTREKSAKANYAIMGGGSPLLPETEKQARALEAALALAMPGVEAKCFIAMRYWHPLTDETARQVAAFAPDQVVLLPLYPQFSTTTTGSSLKAWKKTYKGSGVQTTVGCYPTEGGLIEAHARMIRESWEKAGSPTNIRLLFSAHGLPEKVILAGDPYQKQVEATAAAVAAHLPPQIEWTVCYQSRVGPLKWIGPSTDDEIRRAGGEDKGVMITPIAFVSEHVETLVELDHEYAELAEEVGAAPYLRVSALGTAPEFIDGLAKAVRDSVGKAPGTVSSACGWRCGADWSKCPSREGASA,seq_134faa8940114307,l-homocysteine +fold5_WT_idx008598,test,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MNYMMTDNEVFKEGLAGVPAAKSRVSHVDGTDGILEYRGIRIEELAKSSSFIEVAYLLIWGKLPTQAEIEEFEYEIRTHRRIKYHIRDMMKCFPETGHPMDALQTSAAALGLFYARRALDDPKYIRAAVVRLLAKIPTMVAAFHMIREGNDPIQPNDKLDYASNFLYMLTEKEPDPFAAKVFDVCLTLHAEHTMNASTFSARVTASTLTDPYAVVASAVGTLAGPLHGGANEEVLNMLEEIGSVENVRPYVEKCLANKQRIMGFGHRVYKVKDPRAIILQDLAEQLFAKMGHDEYYEIAVELEKVVEEYVGQKGIYPNVDFYSGLVYRKLDIPADLFTPLFAIARVAGWLAHWKEQLSVNKIYRPTQIYIGDHNLSYVPMTERVVSVARNEDPNAII,seq_7c9b6261ff3553ae,"(2s,3r)-3-hydroxybutane-1,2,3-tricarboxylate" +fold5_WT_idx008604,test,O=C(O)CC(=O)C(=O)O,MNYMMTDNEVFKEGLAGVPAAKSRVSHVDGTDGILEYRGIRIEELAKSSSFIEVAYLLIWGKLPTQAEIEEFEYEIRTHRRIKYHIRDMMKCFPETGHPMDALQTSAAALGLFYARRALDDPKYIRAAVVRLLAKIPTMVAAFHMIREGNDPIQPNDKLDYASNFLYMLTEKEPDPFAAKVFDVCLTLHAEHTMNASTFSARVTASTLTDPYAVVASAVGTLAGPLHGGANEEVLNMLEEIGSVENVRPYVEKCLANKQRIMGFGHRVYKVKDPRAIILQDLAEQLFAKMGHDEYYEIAVELEKVVEEYVGQKGIYPNVDFYSGLVYRKLDIPADLFTPLFAIARVAGWLAHWKEQLSVNKIYRPTQIYIGDHNLSYVPMTERVVSVARNEDPNAII,seq_7c9b6261ff3553ae,geranyl diphosphate +fold5_WT_idx008611,test,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MTDTTILQNNTHVIKPKKSVALSGVPAGNTALCTVGKSGNDLHYRGYDILDLAEHCEFEEVAHLLIHGKLPTRDELNAYKSKLKALRGLPANVRTVLEALPAASHPMDVMRTGVSALGCTLPEKEGHTVSGARDIADKLLASLSSILLYWYHYSHNGERIQPETDDDSIGGHFLHLLHGEKPTQSWEKAMHISLVLYAEHEFNASTFTSRVIAGTGSDVYSAIIGAIGALRGPKHGGANEVSLEIQQRYETPDEAEADIRKRVENKEVVIGFGHPVYTIADPRHQVIKRVAKQLSEEGGSLKMYHIADRLETVMWETKKMFPNLDWFSAVSYNMMGVPTEMFTPLFVIARVTGWAAHIIEQRQDNKIIRPSANYTGPEDRPFVSIDDRC,seq_4796163ba867bf60,mg2+ +fold5_WT_idx008614,test,CCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MTDTTILQNNTHVIKPKKSVALSGVPAGNTALCTVGKSGNDLHYRGYDILDLAEHCEFEEVAHLLIHGKLPTRDELNAYKSKLKALRGLPANVRTVLEALPAASHPMDVMRTGVSALGCTLPEKEGHTVSGARDIADKLLASLSSILLYWYHYSHNGERIQPETDDDSIGGHFLHLLHGEKPTQSWEKAMHISLVLYAEHEFNASTFTSRVIAGTGSDVYSAIIGAIGALRGPKHGGANEVSLEIQQRYETPDEAEADIRKRVENKEVVIGFGHPVYTIADPRHQVIKRVAKQLSEEGGSLKMYHIADRLETVMWETKKMFPNLDWFSAVSYNMMGVPTEMFTPLFVIARVTGWAAHIIEQRQDNKIIRPSANYTGPEDRPFVSIDDRC,seq_4796163ba867bf60,mg2+ +fold5_WT_idx008625,test,OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,MNRLRSPQFPSTRARLRSTAVCGTLLAAAAAPALAQSSAAGFPAPTPHTQQAYDPDSSFTMRWTRADVRQIKAQSHTATAADKNSLPAALTMPDIPADFPLINSNVWVWDTWPLSDVKADNLSYKGWEVIFSLTADPHAGYSFDDRHVHARIGFFYRRAGIPASQRPANGGWTYGGHLFPDGTSAKVFGTAPMTQNAEWSGSARLTNGNNLSLYYTALSFNRSAEGGQDITPPIAIITRTDGHIHADDTHVWFDGFDKHDALLEPDGKLYQSREQNTYYSFRDPFVFTDPANPGKTFMVFEGNTGGPRGARTCTEADLGYASNDPYKEDLNAVMNSGATYQKANVGLAVATNKQLTEWKFLPPLLSANCVNDQTERPQIYIKDGKYYLFTISHRPTYAAGVDGPDGVYGFVGNGIRSDFLPLNKGSGLVLGNPTDFDQPIGAPYALDPNQNPRAFQSYSHYVMPGGLVESFIDAVGPRRGGTLAPTVKLNIHGNSTDIDRTYGKGGLGGYGDISATRAAPGQGGANNGQ,seq_da3b5ea1369f75d7,2-dehydro-3-deoxy-d-arabino-heptonate 7-phosphate +fold5_MD_idx008690,test,O=C[C@H](O)COP(=O)(O)O,MRHPVVMGNWKLNGSKEMVVDLLNGLNAELEGVTGVDVAVAPPALFVDLAERTLTEAGSAIILGAQNTDLNNSGAFTGDMSPAMLKEFGATHIIIGHSERREYHAESDEFVAKKFAFLKENGLTPVLCIGESDAQNEAGETMAVCARQLDAVINTQGVEALEGAIIAYEPIWAIGTGKAATAEDAQRIHAQIRAHIAEKSEAVAKNVVIQYGGSVKPENAAAYFAQPDIDGALVGGASLDAKSFAAIAKAAAEAKA,seq_85cea152ac521637,n(omega)-(l-arginino)succinate +fold5_WT_idx008786,test,CN[C@H](CC(C)C)C(O)=N[C@H]1C(O)=N[C@@H](CC(=N)O)C(O)=N[C@H]2C(O)=N[C@H]3C(O)=N[C@H](C(O)=N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccc(cc2Cl)[C@H]1O,MRVLLSVCGTRGDVEIGVALADRLKALGVQTRMCAPPAAEERLAEVGVPHVPVGLPQHMMLQEGMPPPPPEEEQRLAAMTVEMQFDAVPGAAEGCAAVVAVGDLAAATGVRSVAEKLGLPFFYSVPSPVYLASPHLPPAYDEPTTPGVTDIRVLWEERAARFADRYGPTLNRRRAEIGLPPVEDVFGYGHGERPCWPADPVLAPLQPDVDAVQTGAWLLSDERPLPPELEAFLAAGSPPVHIGFGSSSGRGIADAAKVAVEAIRAQGRRVILSRGWTELVLPDDRDDCFAIDEVNFQALFRRVAAVIHHGSAGTEHVATRAGVPQLVIPRNTDQPYFAGRVAALGIGVAHDGPTPTFESLSAALTTVLAPETRARAEAVAGMVLTDGAAAAADLVLAAVGREKPAVPA,seq_a240d6158eaaf999,n(omega)-(l-arginino)succinate +fold5_WT_idx008801,test,O=P(O)(O)OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,MNSKPMLNAYPDSLGRNLGDIVTLLKTEALQNVFSSFYILPSLYHSDLDRGFSVIDYDLNEQLANREDLDRLKNMGIDLKLDFILNHASAQSPQFRDLVEKGEASAYRDFFIDWNHFWEGHGTMTEEGYIQPDESCLKQMFFRKPGLPILMVEFPDGKKVPYWNTFYQEVHGRQYLGQMDVNIQSPKVWEFYRETLEKIASYGAAIVRLDAFAYAPKTPGKKNFLNDPETWELLQKIHALAEPLGLTLLPEIHAAYDEKIYETLAEKGYATYDFFLPGLVIDAIENRRGTYLAAWAKEIVEKKISTVNMLGCHDGIPLLDLKGLLPEEEIQSLIERIVSRGGMVKNLHGQKNLYYQVNATYYSALGASDEKMLLARAIQMFMPGKPQVWYLDLFAGKNDHEAVRRAGESGHKEINRTNLSTDQITEGLKKDVVQKQLALIRMRNTHKAFSEGAEVAISGGERSLEIRWEYNSAFATLYVNFESGTYTIVESK,seq_3084fb73d645b947,"n6-(1,2-dicarboxyethyl)-amp" +fold5_WT_idx008843,test,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C,MDNQNGRISIALLPFLAHGHISPFFELAKQLAKRNCNVFLCSTPINLSSIKDKDSSASIKLVELHLPSSPDLPPHYHTTNGLPSHLMLPLRNAFETAGPTFSEILKTLNPDLLIYDFNPSWAPEIASSHNIPAVYFLTTAAASSSIGLHAFKNPGEKYPFPDFYDNSNITPEPPSADNMKLLHDFIACFERSCDIILIKSFRELEGKYIDLLSTLSDKTLVPVGPLVQDPMGHNEDPKTEQIINWLDKRAESTVVFVCFGSEYFLSNEELEEVAIGLEISTVNFIWAVRLIEGEKKGILPEGFVQRVGDRGLVVEGWAPQARILGHSSTGGFVSHCGWSSIAESMKFGVPVIAMARHLDQPLNGKLAAEVGVGMEVVRDENGKYKREGIAEVIRKVVVEKSGEVIRRKARELSEKMKEKGEQEIDRALEELVQICKKKKDEQ,seq_6962b90716feeb84,s-ribosyl-l-homocysteine +fold5_WT_idx008861,test,Oc1ccc(O)cc1,MIASSPIDAAALRASVAAALDPSTAVATLARFDTHAPRLLDALSTLYGDHADYVTWLPQWLSALGVVAQARPAALRHLDDSRAPGWFGQQDMLGYSAYVDRFAGTLRGVAERVPYLQELGVRYLHLLPFLRARAGDNDGGFAVSDYGQVEPALGSNDDLVALTARLRAANISLCADFVLNHTADDHAWAQAARAGDTRYLDYYHHFADRNAPDQYDTTLVQVFPQTAPGNFTWVDETRQWMWTTFYPYQWDLNWSNPAVFGEMALAMLELANLGVEAFRLDSTAYLWKRPGTNCMNQPEAHTILVALRAVADIVAPSVVMKAEAIVPMAELPPYFGSGVQRGHECHLAYHSTLMAAGWSALALQRGDILQDVIAHSPPLPPNCAWLSYVRCHDDIGWNVLQHEAAGTAAQPPFSLREVAQFYANAVPGSYARGESFQSSGDGVHGTNGMSAALVGVQAAHEHADAAAAARAVDRLVLLYAVSLAMPGVPLIYMGDELALPNDTAYLDDAQRRHEGRWLHRPAMAWELAAQRHDASTLAGTVYTRLRALIRLRAGLPALAATQSLGSVALGDARLFALTRGDSFLAVHNFSDVPLPVDLTQTGHALWAVLDTDGTGDAPEPHTELLLPAYGVRWLQRR,seq_5c9b263f3e51be63,l-cysteine +fold5_WT_idx008875,test,O=c1nc([O-])ccn1[C@@H]1O[C@H](COP(=O)([O-])OP(=O)(O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O.[Na+].[Na+],MFKISIILPTYNVEQYIARAIESCINQTFKDIEIIVVDDCGNDNSINIAKEYSKKDKRIKIIHNEKNLGLLRARYEGVKVANSPYIMFLDPDDYLELNACEECIKILDEQDEVDLVFFNAIVESNVISYKKFDFNSGFYSKKEFVKKIIAKKNLYWTMWGKLIRKKLYLEAFASLRLEKDVKINMAEDVLLYYPMLSQAQKIAYMNCNLYHYVPNNNSICNTKNEVLVKNNIQELQLVLNYLRQNYILNKYCSVLYVLIKYLLYIQIYKIKRTKLMVTLLAKINILTLKILFKYKKFLKQC,seq_9a7fe2667b7d9b14,l-alanine +fold5_WT_idx008993,test,O=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O,MIIQTPSRIHMGLIDLNGSIGRVDGGIGLALEEPNIKIEGKESDDISIEFDKKLIEKYGEDYIKSVRDRVYNTAIKVLDVIGGEGVDLKILSLFPAHSGLGSGTQLSLAVGKLISKIYNKEMNAYNIAKITGRGGTSGIGIGAFEYGGFLIDGGHSFGKGKDKEDFRPSSASKGVKPAPIIFRHDFDWETILIIPKGEHVYGKKEVDIFKKYCPVPLNEVEKICHLVLMKMMPAVVEKNLDDFGEVINKLQYLGFKKVELSLQSDIVKDLINELHKDVYAGLSSFGPTIYAFGDKKLIVEKANDIFDKYGVYGEIIITKANNVGHKIW,seq_5508ed63f2c5fb1b,d-glyceraldehyde 3-phosphate +fold5_WT_idx009052,test,CC(C)=CCOP(=O)(O)OP(=O)(O)O,MANRVSNDPDAVSQNEVQAAKRPDIAQNTDNVDSTPYRILTQFLTFPDEAQKGWWEDSGSLLSRLLQVARYDVHDQYATLLFLYKHLIPFMGPYPQRRRCVFEPYGAPIEYSINFQENKKEILRIVLDLVSIPYCTKDNPSHLDCVAAFESTLGQISPKVYNRDLYKHFADDLLPTKKDDEELTLHEMITDSNSLPAVALWGFVLEEGGDVTIKGYINPQPNAKAVGASPRERLNESLQKLDSMVDYSDSLKLVREYTMEGSWHTGDQLVSWDYGPPEVSRIKMYGAAPENVSPATIRDVWTLGGRVDKETSRKGLELAIKLWELIHMQMESPPMDRKREFLMHGMLWHYEVWPGAQYPVPKIYLPAAGTNDGRVAETISKFFYSLGWKERAESYPQMLKDIFPDVDLSQSSRLQTWISFSYTEQGGAYSTVYYQAATRSTEFLAE,seq_2de9ed9dc64b74d0,d-glucose +fold5_WT_idx009115,test,O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1,MAEVKLLGTWPSPFSYRVIWALKLKGIPYEYFEEDLSNKSPLLLQCNPVHKKIPVLIHGGKSICESIVILEYLEETWPQNPLMPDDPYERALARFWVKFLEEKGVAVWIMFFSSGEEKEKAVKDSLEMLKTIEEHALGKKKFFCGDKISLVDIAYGWMARWLEVLEEVAGVKLFEPQKFPRLHAWMKDFKDEPIIKENLPGHDEMLVYFKHKLQN,seq_1870272cb39a4975,trans-3-tetradecenoyl-coa +fold5_WT_idx009153,test,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MAEVKLLGTWPSPFSYRVIWALKLKGIPYEYFEEDLSNKSPLLLQCNPVHKKIPVLIHGGKSICESIVILEYLEETWPQNPLMPDDPYERALARFWVKFLEEKGVAVWIMFFSSGEEKEKAVKDSLEMLKTIEEHALGKKKFFCGDKISLVDIAYGWMARWLEVLEEVAGVKLFEPQKFPRLHAWMKDFKDEPIIKENLPGHDEMLVYFKHKLQN,seq_1870272cb39a4975,beta-d-glucose 1-phosphate +fold5_WT_idx009182,test,CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O,MASAILASLLHPSEVLALVQYKLSPKTQHDYSNDKTRQRLYHHLNMTSRSFSAVIQDLDEELKDAICLFYLVLRGLDTIEDDMTIDLDTKLPYLRTFHEIIYQKGWTFTKNGPNEKDRQLLVEFDAIIEGFLQLKPAYQTIIADITKRMGNGMAHYATAGIHVETNADYDEYCHYVAGLVGLGLSEMFSACGFESPLVAERKDLSNSMGLFLQKTNIARDYLEDLRDNRRFWPKEIWGQYAETMEDLVKPENKEKALQCLSHMIVNAMEHIRDVLEYLSMIKNPSCFKFCAIPQVMAMATLNLLHSNYKVFTHENIKIRKGETVWLMKESDSMDKVAAIFRLYARQINNKSNSLDPHFVDIGVICGEIEQICVGRFPGSTIEMKRMQAGVLGGKTGTVLAAAAAVAGAVVINNALA,seq_c1351b6af3dce7f6,chorismate +fold5_WT_idx009204,test,NCCCCNCCCN,MAELAKSAVLVSSCTDDLLGDAKQVVVGPNQEDLHSAEAVLNRYSTVGFQASNLARAFSICEMMLTPQSPSPSLMPTEGDQASESPVMVQPTLFVGVTANLFGTGCREAIRFLCTECVPLPNGVEPATPLDDMAGISCDGTGALKPSPCDSRALIHVLVVSGGAMEHDIRRACESYKLSRDGAEEEGEQFHHPVERDRSRSKGTDCHFGNVRYNSSGVASRNLFSCVMRCLVKRLAEAQRKEKANREAAPIPEAYYDVCSWAITPSTLWYMAGLWMADIFTEALQETGEVTDEKVASEEGLKRAKSTVLYWAARNGVPIFSPSLTDGDIMEFILTAGDTGVPLLQLDLVADIHRLNRLAMRSRRTGMMILGGGVVKHHVCNANLMRNGADYAVFLNNAQEFDGSDAGARPGEAVSWGKLRLDSTAVKVYSEVTIVFPLIVVHVFVAWVRMMRSKGKENIRS,seq_bbe6c168a1625914,"2',4'-dihydroxychalcone" +fold5_WT_idx009224,test,C=C(OP(=O)(O)O)C(=O)O,MAGFKGVKLALKSEERRETVVEVEGVRIGGGSKAVIAGPCSVESWEQVREAALAVKEAGAHMLRGGAFKPRTSPYSFQGLGLEGLKLLRRAGDEAGLPVVTEVLDPRHVETVSRYADMLQIGARNMQNFPLLREVGRSGKPVLLKRGFGNTVEELLAAAEYILLEGNWQVVLVERGIRTFEPSTRFTLDVAAVAVLKEATHLPVIVDPSHPAGRRSLVPALAKAGLAAGADGLIVEVHPNPEEALSDAKQQLTPGEFARLMGELRWHRLL,seq_106b26e6f9be0205,l-aspartate +fold5_WT_idx009255,test,Nc1c(O)nc(O)nc1NC[C@H](O)[C@H](O)[C@H](O)CO,MAGISQHGKAFIRPKAKAHLLIVEARFHDDLADALLDGATSALEEAGATYDVVTVPGSLEIPAVITFALDGAAEGGTNYDGFVALGTIIRGDTYHFDIVANESSRALMDMSVQDSVCIGNGILTTENDAQAWTRAKRSEGDKGGFAARAALTMIALKEQLGARS,seq_9922dc24b9d26f76,l-glutamate +fold5_WT_idx009257,test,N[C@@H](Cc1ccccc1O)C(=O)O,MSIGAEIDSLVPAPPGLNGTAAGYPAKTQKELSNGDFDAHDGLSLAQLTPYDVLTAALPLPAPASSTGFWWRETGPVMSKLLAKANYPLYTHYKYLMLYHTHILPLLGPRPPLENSTHPSPSNAPWRSFLTDDFTPLEPSWNVNGNSEAQSTIRLGIEPIGFEAGAAADPFNQAAVTQFMHSYEATEVGATLTLFEHFRNDMFVGPETYAALRAKIPEGEHTTQSFLAFDLDAGRVTTKAYFFPILMSLKTGQSTTKVVSDSILHLALKSEVWGVQTIAAMSVMEAWIGSYGGAAKTEMISVDCVNEADSRIKIYVRMPHTSLRKVKEAYCLGGRLTDENTKEGLKLLDELWRTVFGIDDEDAELPQNSHRTAGTIFNFELRPGKWFPEPKVYLPVRHYCESDMQIASRLQTFFGRLGWHNMEKDYCKHLEDLFPHHPLSSSTGTHTFLSFSYKKQKGVYMTMYYNLRVYST,seq_25ac3e62cec2644b,l-glutamate +fold5_WT_idx009431,test,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MIPVTATLIRHRLRHLRHRIRFKSTSVSPFHLPLNHPTYLIWSANTSLGKTLVSTGIAASFLLQQPSSSATKLLYLKPIQTGFPSDSDSRFVFSKLDSLSLRRQIPISISNSVLHSSLPAAKSLGLNVEVSESGMCSLNFRDEKTVTGAPELLCKTLYAWEAAISPHLAAERENATVEDSVVLQMIEKCLKEEMECGVKSEKSDLLCLVETAGGVASPGPSGTLQCDLYRPFRLPGILVGDGRLGGISGTIAAYESLKLRGYDIAAVVFEDHGLVNEVPLTSYLRNKVPVLVLPPVPKDPSDDLIEWFVESDGVFKALKETMVLANLERLERLNGMAKLAGEVFWWPFTQHKLVHQETVTVIDSRCGENFSIYKASDNSSLSQQFDACASWWTQGPDPTFQAELAREMGYTAARFGHVMFPENVYEPALKCAELLLDGVGKGWASRVYFSDNGSTAIEIALKMAFRKFCVDHNFCEATEEEKHIVVKVIALRGSYHGDTLGAMEAQAPSPYTGFLQQPWYTGRGLFLDPPTVFLSNGSWNISLPESFSEIAPEYGTFTSRDEIFDKSRDASTLARIYSAYLSKHLQEHSGVRQSAHVGALIIEPVIHGAGGMHMVDPLFQRVLVNECRNRKIPVIFDEVFTGFWRLGVETTTELLGCKPDIACFAKLLTGGMVPLAVTLATDAVFDSFSGDSKLKALLHGHSYSAHAMGCATAAKAIQWFKDPETNHNITSQGKTLRELWDEELVQQISSHSAVQRVVVIGTLFALELKADASNSGYASLYAKSLLIMLREDGIFTRPLGNVIYLMCGPCTSPEICRRLLTKLYKRLGEFNRT,seq_bbcbf42d1b5be8f3,atp +fold5_WT_idx009501,test,C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O,MNALPTSLLQRLLERPAPFALLYRPESNGPGLLDVIRGEALELHGLADLPLDEPGPGLPRHDLLALIPYRQIAERGFEALDDGTPLLALKVLEQELLPLEQALALLPNQALELSEEGFDLDDEAYAEVVGRVIADEIGRGEGANFVIKRRFQARIDGYATASALSFFRQLLLREKGAYWTFIVHTGERTLVGASPERHISVRDGLAVMNPISGTYRYPPAGPNLAEVMEFLDNRKEADELYMVVDEELKMMARICEDGGRVLGPYLKEMAHLAHTEYFIEGQTSRDVREVLRETLFAPTVTGSPLESACRVIRRYEPQGRGYYSGVAALIGGDGQGGRTLDSAILIRTAEIEGDGRLRIGVGSTIVRHSDPLGEAAESRAKASGLIAALKSQAPQRLGSHPHVVAALASRNAPIADFWLRGASERQQLQADLSGREVLIVDAEDTFTSMIAKQLKSLGLTVTVRGFQEPYSFDGYDLVIMGPGPGNPTEIGQPKIGHLHLAIRSLLSERRPFLAVCLSHQVLSLCLGLDLQRRQEPNQGVQKQIDLFGAAERVGFYNTFAARALQDRIEIPEVGPIEISRDRETGEVHALRGPRFASMQFHPESVLTREGPRIIADLLRHALVERRP,seq_6f42afaf8439cc3c,1-butanol +fold5_WT_idx009559,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MTNKVVILGSTNVDQFLTVERYAQPGETLHVEEAQKAFGGGKGANQAIATARMQADTTFITKIGTDGVADFILEDFKVAHIDTSYIIKTAEAKTGQAFITVNAEGQNTIYVYGGANMTMTPEDVINAKDAIINADFVVAQLEVPIPAIISAFEIAKAHGVTTVLNPAPAKALPNELLSLIDIIVPNETEAELLSGIKVTNEQSMKDNANYFLSIGIKTVLITLGKQGTYFATKNQSQHIEAYKVNAIDTTAAGDTFIGAFVSRLNKSQDNLADAIDFGNKASSLTVQKHGAQASIPLLEEVNQV,seq_0dc259724428f117,nadp+ +fold5_WT_idx009573,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MLIILTGLPGVGKSTFSKNLAKILSKNNIDVIVLGSDLIRESFPVWKEKYEEFIKKSTYRLIDSALKNYWVIVDDTNYYNSMRRDLINIAKKYNKNYAIIYLKASLDVLIRRNIERGEKIPNEVIKKMYEKFDEPGKKYKWDEPFLIIDTTKDIDFNEIAKKLIEKSKEIPKFYVLEENKNKNNNISDKIDKETRKIVSEYIKSKKLDKDKIKEVVELRKEFLKKIKKMEEVDADRVLKEFKDLLNSY,seq_2519e91ef2bb079d,benzaldehyde +fold5_WT_idx009584,test,O=C(CO)[C@@H](O)[C@H](O)CO,MAEHAPRRCCLGWDFSTQQVKVVAVDAELNVFYEESVHFDRDLPEFGTQGGVHVHKDGLTVTSPVLMWVQALDIILEKMKASGFDFSQVLALSGAGQQHGSIYWKAGAQQALTSLSPDLRLHQQLQDCFSISDCPVWMDSSTTAQCRQLEAAVGGAQALSCLTGSRAYERFTGNQIAKIYQQNPEAYSHTERISLVSSFAASLFLGSYSPIDYSDGSGMNLLQIQDKVWSQACLGACAPHLEEKLSPPVPSCSVVGAISSYYVQRYGFPPGCKVVAFTGDNPASLAGMRLEEGDIAVSLGTSDTLFLWLQEPMPALEGHIFCNPVDSQHYMALLCFKNGSLMREKIRNESVSRSWSDFSKALQSTEMGNGGNLGFYFDVMEITPEIIGRHRFNTENHKVAAFPGDVEVRALIEGQFMAKRIHAEGLGYRVMSKTKILATGGASHNREILQVLADVFDAPVYVIDTANSACVGSAYRAFHGLAGGTDVPFSEVVKLAPNPRLAATPSPGASQVYEALLPQYAKLEQRILSQTRGPPE,seq_fec7bc0ccc72d2eb,cyclohexanone +fold5_WT_idx009673,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c1,MTLAARLKQEFVSGWKPFEVVWLALFIIAQIWAYVQTPDSWLAMISGISGILCVVLVSKGKISNYFFGLIFAYTYFYVAWGSNFLGEMNTVLYVYLPSQFIGYFMWKANMQNSDGGESVIAKALTVKGWMTLIVVTTVGTLLFVQALQAAGGSSTGLDGLTTIITVAAQILMILRYREQWLLWIGLNILSIFLWAETPAIYLMYSAYLLNSLYGYYNWTKLVKRTN,seq_f50074b7206e1239,l-arabitol +fold5_WT_idx009779,test,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O,MNPLSYTDERLDKTLRQLKPLFMKAFSAHDDSDVEWILFAFAPGRVNFIGEHVDYMGGYVCPAAVGDGCHILVGRVKHITDHKLRFSTTRDEYFELGHLGEKDHNKAWTTFIRGATSIRLSHHGVKLGAEPLKGICMMILGTLEMGAGMSASASFGIALLNALSTTITGRYKNPQLTPGRRYAILPRESHDEMIDLVKQGRRIETEFCGVQVGIMDQFASAFSVSNKFMVLDCTALTHKLCDITPVTGDDACFLLIDSMIKHDLLGATSGTYNTVRSDQEQAQEKISKQILGGKPFTFTELVRDPHKYTTTGDAVHFIKSCQKQLTRGEFERGYYNVTEQIRTRDFIALTDASTGLTHEERFREAGRILNEAHEGMRTLMKITTAELDFIHETINQEPGVAGGRMMGGGFGGCIILLLKKNVVDSVVCRVREKFKARFGVENKVYPVVMGDGAFVVSLANKSGPDSNL,seq_e3e62fdac8cebd06,phenylglyoxal +fold5_WT_idx009805,test,O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1,PSKAFETLPNIYLVGPMGAGKTTVGRHLAELLGREFLDSDHEIERKTGATIPWIFEKEGEVGFRTRETVVLNELTSRKALVLATGGGAITQAPNREFLKQRGIVVYLYTPVELQLQRTYRDKNRPLLQVENPEQKLRDLLKIRDPLYREVAHYTIETNQGAARDLAQKILQLILSNKLK,seq_90de29954b5d643a,"9,10-phenanthrenequinone" +fold5_WT_idx009840,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MATTATCTRFTDDYQLFEELGKGAFSVVRRCVKKTSTQEYAAKIINTKKLSARDHQKLEREARICRLLKHPNIVRLHDSISEEGFHYLVFDLVTGGELFEDIVAREYYSEADASHCIHQILESVNHIHQHDIVHRDLKPENLLLASKCKGAAVKLADFGLAIEVQGEQQAWFGFAGTPGYLSPEVLRKDPYGKPVDIWACGVILYILLVGYPPFWDEDQHKLYQQIKAGAYDFPSPEWDTVTPEAKNLINQMLTINPAKRITADQALKHPWVCQRSTVASMMHRQETVECLRKFNARRKLKGAILTTMLVSRNFSAAKSLLNKKSDGGVKKRKSSSSVHLMPQSNNKNSLVSPAQEPAPLQTAMEPQTTVVHNATDGIKGSTESCNTTTEDEDLKGRVPEGRSSRDRTAPSAGMQPQPSLCSSAMRKQEIIKITEQLIEAINNGDFEAYTKICDPGLTSFEPEALGNLVEGMDFHKFYFENLLSKNSKPIHTTILNPHVHVIGEDAACIAYIRLTQYIDGQGRPRTSQSEETRVWHRRDGKWLNVHYHCSGAPAAPLQ,seq_aad084a6ce54915e,coniferyl aldehyde +fold5_WT_idx009914,test,N=C(O)CC[C@@H](N)C(=O)O,MAELKFKTKAQNLKNLQTKLKKAKVLPLVLTSLEELISNEDKVLQDIQTLKANRLIIRSSSLSEDSMKNSNAGAFLSLANIKADSKDELLKALYEVANSMPSKSDEILVQPMLENITLCGVGFSVDKDNFSPYFCLQYDENGSNSSITDGSSKSAKTYYHYRNYLEFKDIRLQKIIELIKELEVLYDCHFLDVEFAFAIQDDKEELFCLQVRPLVMHEKNNLFHSLPKEALYRFYKRFESLKESRSRVLGDKAIFGVMPDWNPAEIIGLRPKRLAFSLYKEIITDNIWAYQRDNYGYRDLRSHPLIHSFLGIPYVDVRLSFNSFIPKKLDENIAQKLVNFYLDKLNKNHELHDKIEFNIVYSCYDFNSSKKLEELLNHGFNENEIKRLEFSLLELTNKIINPRSGFYLKDIQKAYKLKERYDGIINSNFSLIDKIYWLIEECKRYGTLPFAGVARAAFVAMQLLNSLVEIDFITKEEKDDFLNSLNTVSKNLSKQTNHLNFHNKDQFLKDFGHLRAGTYNILSPRYDEDFELYFDADQKDSKVYLQDKAFVFSKEKTRALNALLKEHGLEINACEFFDFLKQAIEGRELVKFEFTRLLSKAIVYIEELGKYYDIEKEDLAHLDIKSILNLYSSLYSINPKEQFIEEINRNKKEYELTQAIKLPSLLCNADEIFSFYNHSIIPNFITQKSITAFTAKENDKDLEGKIVLIYAADPGYDYLFTKNIAGLITCYGGANSHMAIRASELGMPAVIGVGEENFEKYLKAKKINIECESEQIFCL,seq_4e8a4fc43444bd27,d-mannuronate +fold5_WT_idx010024,test,O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MDKINSRALYTPMHILTFQNALDIAEHFEGLGKVVQVEERTFPDGEVLVRVPEAGPVVVLVARLYPGVNDSVFKLFLALDALNDMGVGRVVVVAPYLPYARQDRRFRPGEPISAKALLKTLANLSVGALVAVDLHKPYIADYVPRVAVRNVYPAEEFAERLKGVDAVVSPDFGSLHRAEAVARILGVPYTYFEKYRDRETGAITLMPRRDLELRGARVAIVDDILSTGGTLVDACKAARTLGASEVYAAVTHCQLLKDAREKAKSCVDRLICTDSILNEFAEVKVGPLLRREVEKLL,seq_b442fd9d49590f6a,2-dehydro-d-gluconate +fold5_WT_idx010025,test,O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MDRPLLIFSGQSNRPLAQAIAEALGLPLGKSTTLRFANDNLFVRYEESLREGDVFIVQSFVPPVQDHLMELLMMVDAAKGASAARVTAVIPYFSYARSDKKDAPRISITARLIADLLQTAGADRVLTMTLHSPQVHGFFKIPVDHLSAEPVIANYFATRVDLENAVVVAPDAGDLKRASALARRLGLPLAFIDKERVSDTEVRVRMLVGEVEGKTALIVDDEISTAGSLVEAVEALMQAGAKEVYAAATHGVYVGPALDRIAKSPVKEVAATDTCPPKEGPKLRTLTVAPLFAEAIWRIHRGESVSSLFT,seq_a9b6e70dc97e476b,2-oxo-l-gulonate +fold5_WT_idx010054,test,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MNAIILAAGFGSRLMPLTKDQPKCMVEYKNKKIIDYEIEALKSAGINEIAVVGGYLNDVLKNYLNKYDIEHFFINSKYDKTNMVHTFFCAKDFMLKCIEEKQDLIISYADIVYFQDCVQKLINAKEELAIVVDKSWCKLWSKRFANPLEDAETLKMTNGYIIELGKKANAYDEIEAQYIGLFKFSYQFLSEVIAFYEMLDRDILYDNKNFENMYMTSFLQALIEKYNNAKAVEIDGNWCEIDFMSDLEVQIEK,seq_88b2d5e581368357,nadph +fold5_WT_idx010067,test,O=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c1,MGVMGGTFDPIHYGHLVAASEVADLFDLDEVVFVPSGQPWQKGRQVSAAEHRYLMTVIATASNPRFSVSRVDIDRGGPTYTKDTLADLHALHPDSELYFTTGADALASIMSWQGWEELFELARFVGVSRPGYELRNEHITSLLGQLAKDALTLVEIPALAISSTDCRQRAEQSRPLWYLMPDGVVQYVSKCRLYCGACDAGARSTTSLAAGNGL,seq_d629dc464543a0d7,phenylpyruvate +fold5_WT_idx010179,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MLESANQIIQTIEAAGGEAYIVGGAVRDMLLKREPGDYDLATSLLPEAVMHLFPVVIPTGLDHGTVTVVLDHVPFEVTTFRSESTYSDRRRPDEVTLGVSLEEDLTRRDFTINAMALKPTGLVDLFGGQADLATKVVRTVGRAEDRFDEDALRMIRAFRFMSQLEFTLDPETERAIENKKQHLSSVAVERIAIEFEKLLLGPGRKAALAAMRRTGIGHYMPHMNDVILHQLMLLPFNGVSPDDVWTLVLVAGLHPESLRAWKRSKKQEGRAKTFAPLVHEQTLSDWQRYRLSDEELDHLNQMTGYRHEGRASLPIRRLQDLTVNGRDMMDLGLRKHQIKEALHHLEQQVVHRQLDNEREILLKEVMNWKNQHGTGSSRH,seq_7a7b284d7483b481,3-dehydroquinate +fold5_WT_idx010229,test,C[C@@H]1N=C(O)N[C@@H]1CCCCCC(=O)O,MTQAATRPTNDAGQDGGNNSDILVVARQQVLQRGEGLNQDQVLAVLQLPDDRLEELLALAHEVRMRWCGPEVEVEGIISLKTGGCPEDCHFCSQSGLFASPVRSAWLDIPSLVEAAKQTAKSGATEFCIVAAVRGPDERLMAQVAAGIEAIRNEVEINIACSLGMLTAEQVDQLAARGVHRYNHNLETARSFFANVVTTHTWEERWQTLSMVRDAGMEVCCGGILGMGETLQQRAEFAAELAELGPDEVPLNFLNPRPGTPFADLEVMPVGDALKAVAAFRLALPRTMLRFAGGREITLGDLGAKRGILGGINAVIVGNYLTTLGRPAEADLELLDELQMPLKALNASL,seq_04359069b0bdd010,shikimate +fold5_WT_idx010488,test,CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCC,MKLRRTATYVTSLLAAVTLALTGASAAAAADAQAAGGYVALGDSYSSGVGAGSYDSGSGDCRRTPKAYPALWAAANSPASFDFVACSGAVTSDVLNKQMGPLNSSTSLVSLTIGGNDAGFADVMTTCVLQSEANCIARVNTAKAFVESTLPGRLDSVYSQVRAKAPSANVVVLGYPRFYKLNGTCVAGLTEGERTAINGAADLLNSVISKRAADHGYAYGDIAAAFTGHEICSGDSWLHSVKWTGINDSYHPTAAGQSGGYLPVLNSKA,seq_3309c7332b56ff48,(s)-malate +fold5_WT_idx010518,test,CC(=O)Oc1ccc2c(C)cc(=O)oc2c1,MILRILNLVMLAILARTTFAQLQQVTNFGPNPTNVGIYAYRPSGLPANPALIVAMHYCTGTAQAYYSGTRYATLANTYKFIVIYPNAPDSGGCWDVHTNATLTHDAGGDSLGIASAIRYAINTWGVDRNRVFATGTSSGAMMTNVLAGAYPDLIKAGAAFAGVPYGCFAGPGMWNSQCAQGQLTKTAQQWGDQVRSGYPGYTGSRPKMQIWHGTRDETLNYNNFDEAIKQWTNIFGYSTTATQVQQNSPLSGWTRSTYGPNFQAISAANVPHNIPVQENDVLNWFGITGGGPTTTTTTTGPTQPPTTTTPGGPLQTQWGQCGGIGWTGPTACQPPFTCQYTNDWYSQCR,seq_9c3318c59800ac77,d-galactose +fold5_WT_idx010640,test,CCCC(=O)Oc1ccc([N+](=O)[O-])cc1,MPSGENQFYVDKPSRGENYGAYVADELVEFTRKMFPLSYKKEDTFIAGLSMGGYGALINGLKYHETFSHIGAFSPGLMIDDIASRSELLSVTGWSMDFYGNSFGGIDTIKNSDKDYYYLIDQLLENKKEIPKIYLPIGTDDFLLESVRGFKSFVDKREVPLTYIEDDGGHEWDFWDKYVKNFLEWLPLEEKGNYLNSGNVAEHGFRDADAQKAQAALVAWFEETLKK,seq_0cb6cd020c95fc06,nad+ +fold5_WT_idx010724,test,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,MGFLRNRIVGITLAGAVALGSAGTGSAAMETAKKKEEPKVKNVIMMVMDGTSSSAPTLARWYKGEPLAMDQIVSGGVRTYSAESAITDSAPAATAMATGRKSNSSYIGVLPSKVNTPGVEKVREKDHYRPVANVLEGAKQKGKATGIIATSEIQHATPAGYSGHHKDRNNFEVLGEQQVYQNMDVVLGGGKESLQPGTKDKSREDGEDLVKVLKDKKYDFVETKDQLLKSKSKKIWGAFSQRDLAYDMDRRATHPEQPTIAEMTKKSIQTLSKDKDGFFLFVEGSKPDWAAHQNDPIGMISDVLAFDNAVKEALDFAKKDKHTMVIAVSDHGNSGISIGNSNTTKGYDTTPVSAYVDPLKKAKMTVEGATGKLKDDLSNIEEAAKLYGLDDLTPAEKEQLKSVKNKKEAASLFTKLLSNRANIGFTTGGHTGEDVFLYSYGPEKPQGLVENTDIAKTMAKAMGFNLDKLTNELFIEAKQAFKKAGASVTIDQKDPANPVLVAARKKAKAEMPVNKNIIRINGKEYELDSVIVESNGSFYVPKEAVQLFKKYAR,seq_4fed8ad0a08da007,"5beta-androstane-3beta,17beta-diol" +fold5_WT_idx010725,test,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,MPHQNRQGRWCRKGWAVVALTGSMSWMPLANAAEIKNVILMIGDGMGPQQVGMLETYANRAPDSIYQGRSTALYQLAKEGVVGASLTHPEDAVVVDSACSATQLSTGIFTGGEVIGIDSEGNRVETVLELAKRVGKATGLVSDTRLTHATPAAFAAHQPHRSLENAIAEDMLMTGPDVMLSGGLRHFVPYSVSEPGESAGSVETLMQGAWSPTSKRKDERNLLQEAADQGYGLAFTRDQMAALNGTKVLGLFANSGMADGISFRDSHDDPQRQQPTLHEMTQKALSMLEQDDDGFFLMVEGGQIDWAAHSNDAGTMLNELIKFDEAVQGVFDWARDRDDTIILVTADHETGAFGFSYSSANLPAAQKKSGPAFADQDYAPNFNFGDFSILDSLYEQKQTYYELLSDFEALPQGERTPARLMAAVNGNSDFQITEAQAAEVLANKPNPYHVDGHSYLGVSEVPAVHDFDAFFPYNDRGNLLARALATQQNTVWGTGTHTHTPVNVFAWGPANDILPVSSILHHSEIGQYLKTVVAK,seq_0e7d6f85d878716b,5beta-dihydrotestosterone +fold5_WT_idx010751,test,N[C@H](COP(=O)(O)O)Cc1cnc[nH]1,MKKLDYHFHSHFSADSEELPRKHVTEAIAHGLEEICFTEHRDFYFPGMDFSLNLPEYFQEINRLQAEFKDKIKIKIGLEMGIDLRFKSEINQFIDSAPFDFVIASVHEIGDIEVYDGTEFYLQKIKEEAQREYLLACLDVVQNFENYNSFGHLDYVARYGPYTDKSIKFAENREILFEILRALASKEKALEINTRLFDDPKTEQFYSDLLINFKKLGGKFITLGTDSHIAKRDWLSIHKARTLIKKAGFHELATFSGMKIDKNKKSIKE,seq_149449d0a1c56d2b,nad+ +fold5_WT_idx010802,test,O=C(O)C1(O)C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@H](O)COP(=O)(O)O)O1,MQQKLENIKFVITDVDGVLTDGQLHYDANGEAIKSFHVRDGLGIKMLMDADIQVAVLSGRDSPILRRRIADLGIKLFFLGKLEKETACFDLMKQAGVTAEQTAYIGDDSVDLPAFAACGTSFAVADAPIYVKNAVDHVLSTHGGKGAFREMSDMILQAQGKSSVFDTAQGFLKSVKSMGQ,seq_0a53934b096d842d,glyoxylate +fold5_WT_idx010811,test,Cc1cc(=O)oc2c(F)c(OP(=O)(O)O)c(F)cc12,MPPSPLDDRVVVALSRPVRPQDLNLCLDSSYLGSANPGSNSHPPVIATTVVSLKAANLTYMPSSSGSARSLNCGCSSASCCTVATYDKDNQAQTQAIAAGTTTTAIGTSTTCPANQMVNNNENTGSLSPSSGVGSPVSGTPKQLASIKIIYPNDLAKKMTKCSKSHLPSQGPVIIDCRPFMEYNKSHIQGAVHINCADKISRRRLQQGKITVLDLISCREGKDSFKRIFSKEIIVYDENTNEPSRVMPSQPLHIVLESLKREGKEPLVLKGGLSSFKQNHENLCDNSLQLQECREVGGGASAASSLLPQPIPTTPDIENAELTPILPFLFLGNEQDAQDLDTMQRLNIGYVINVTTHLPLYHYEKGLFNYKRLPATDSNKQNLRQYFEEAFEFIEEAHQCGKGLLIHCQAGVSRSATIVIAYLMKHTRMTMTDAYKFVKGKRPIISPNLNFMGQLLEFEEDLNNGVTPRILTPKLMGVETVV,seq_07e6efb399c7bb5c,nadh +fold5_WT_idx010869,test,N[C@H]1[C@H](O)[C@@H](COP(=O)(O)O)OC(O)[C@@H]1O,MLLSKKSEYKTLSTVEHPQYIVFCDFDETYFPHTIDEQKQQDIYELEDYLEQKSKDGELIIGWVTGSSIESILDKMGRGKFRYFPHFIASDLGTEITYFSEHNFGQQDNKWNSRINEGFSKEKVEKLVKQLHENHNILLNPQTQLGKSRYKHNFYYQEQDEINDKKNLLAIEKICEEYGVSVNINRCNPLAGDPEDSYDVDFIPIGTGKNEIVTFMLEKYNLNTERAIAFGDSGNDVRMLQTVGNGYLLKNATQEAKNLHNLITDSEYSKGITNTLKKLIGS,seq_8e05e6865f2072e5,nadph +fold5_WT_idx010919,test,O=[N+]([O-])c1ccc(OS(=O)(=O)O)cc1,MQKISIIFNLFLSLGCLAFTFNGSASETKNEWITLGTMAGPIPNAKHSQPANAMLVNGNTYVVDAGDGTAGQLAKVGLDIKNVDAVFLSHLHFDHTGGLPAILSLRWQTSARNELVVYGPPGTQQTVDGIFEYMTYGTLGHYGVPGQVPAPANTNIKVVEVEDGTQLKLPDFTVDVIRNSHYSWPKGSEEWKKFQALSFKFSLQDYTVVYTGDTGPSSAVEKLSSGVDLLVSEMMDIDHTVNMIKETNPQMPKGKFIGIHKHLSKHHLSPKQVGELAKAANVGSLVITHMAPGLDTQAEIDFYTKQVASEYKGPISVAQDLNRYELKR,seq_1c8c30c2b057a0b9,3-phosphohydroxypyruvate +fold5_WT_idx010927,test,CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl,MQPKIYWIDNLRGIACLMVVMIHTTTWYVTNAHSVSPVTWDIANVLNSASRVSVPLFFMISGYLFFGERSAQPRHFLRIGLCLIFYSAIALLYIALFTSINMELALKNLLQKPVFYHLWFFFAIAVIYLVSPLIQVKNVGGKMLLVLMAVIGIIANPNTVPQKIDGFEWLPINLYINGDTFYYILYGMLGRAIGMMDTQHKALSWVSAALFATGVFIISRGTLYELQWRGNFADTWYLYCGPMVFICAIALLTLVKNTLDTRTIRGLGLISRHSLGIYGFHALIIHALRTRGIELKNWPILDIIWIFCATLAASLLLSMLVQRIDRNRLVS,seq_9ea60071b4ea84cb,nad+ +fold5_WT_idx011003,test,NC1C(O)O[C@H](CO)C(O[C@@H]2O[C@H](CO)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@H](O)C2N)C1O,MRYLATAAVLAGAGLASAYSVPANLQQIYNKHKTGTCQNKLQDGFSDGISGPGTSAYCGDIQGAIFLHSSANGGQYDNMDIDCDGANNSGGDCANDPSGQSMTAFMDTVKQYGISDLDANIHPYVVFGNSGSSPTFDPQQYGMQPLSVMAVVCNNQLFYGVWGDTNGDIATGEASISLAKLCFPNDGITGDNGHDQDDVLYIGFTGQDTVPGASAAWTASDTSTFEESIKGLGDRLVAKLSA,seq_ab5fc15dcf41f1e0,d-mannitol +fold5_WT_idx011013,test,O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO,MLMKYAHHFHAYQPGDIVHVKDGDGSRPIEYEERRSPVAIRIRGEEVRGENWTRAMLYSYEHIADTLSRMEGVSIDIEPFTFLMLLRYRRRAFEDTVELLQRFDAVPTTPFHPIVPHLDEFEQRILARVSFDFYAPLIGKKPVIGYWLPEAVITRKTAEIVESSTDRRLVFLLDERQLLYDFPQAKHSCNRYSSSFVFGREWSLSDAFAFNTLDVPGLVERTLSYRDDHKENLGVPYLVFTASDLESLLGNPEQLDRFTAWMDGLKGRGVERVSAMEFVAKKLSGEFRRLDGECSFEMPVKDYSSWSDYFDLSLDGKTSDSRWLGYRRADGRVFAREARGKGISQLWKVAFTRLFEELNRTVRLGVLKGLAELNALSEEFLVRYARVFFRDYYDHFGLETSMDYVLEPANGDEKALRLGRIYYLMLLANHSCPRFWENLDTRVAFGNISTMAKALIELMRYFDGSELQGFFIEAYLKLLNFDKLYHLWNLSAMPPLEGWETSWRAWEEALKPEVPNSGYNVVTRAALYVGKRDLRGELRNLIGHYNLDWAVADTGHIPGEVHGDWENREWCEHRL,seq_1e7ad521833b79b1,l-mandelate +fold5_WT_idx011031,test,COc1cc2c(=O)c(-c3cc4c(cc3OC)OCO4)coc2cc1O[C@@H]1O[C@@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,MHAMTFKAILLLGLLALVSTSASIAFAKEVRATITEVPPFNRNSFPSDFIFGTAASSYQYEGEGRVPSIWDNFTHQYPEKIADGSNGDVAVDQFHHYKEDVAIMKYMNLDAYRLSISWPRILPTGRASGGINSTGVDYYNRLINELLANDITPFVTIFHWDLPQALEDEYGGFLNHTIVNDFRDYADLCFNLFGDRVKHWITVNEPSIFTMNGYAYGIFAPGRCSPSYNPTCTGGDAGTEPDLVAHNLILSHAATVQVYKKKYQEHQNGIIGISLQIIWAVPLSNSTSDQKAAQRYLDFTGGWFLDPLTAGQYPESMQYLVGDRLPKFTTDEAKLVKGSFDFVGINYYTSSYLTSSDASTCCPPSYLTDSQVTFSSQRNGVFIGPVTPSGWMCIYPKGLRDLLLYIKEKYNNPLVYITENGMDELDDPSQSLEESLIDTYRIDSYYRHLFYVRSAIGSGANVKGFFAWSLLDNFEWNEGFTSRFGLNFVNYTTLTRYHKLSATWFKYFLARDQEIAKLDISAPKARWSSSTMIKEEKRKPKWAIQAF,seq_a171d2329acb0ebe,benzyl alcohol +fold5_WT_idx011041,test,Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)ccc12,MSWQKCSSGGSCTTVQGEVVIDSNWRWVHDKNGYTNCYTGNEWNTTICSDAKSCAANCALDGADYSGTYGVTTSGNALTLKFVTKGSYSTNIGSRLYMMASSTKYQMFTLLGNEFTFDVDVSKLGCGLNGALYFVAMDEDGGMSKYSANKAGAKYGTGYCDAQCPRDLKFINGQANSAQWTPSSNDQNAGVGQYGSCCAEMDIWYANSISAAVTPHPCETVEQHQCEGDSCGGTYSGDRYGGDCDPDGCDFNAYRQGVKDFYGPSMTVDTTKKFTVVTQFIKGSDGELSEIKRFYVQDGKVIENANSTIPNNPGNSITPDFCKAQKVAFGDRDVFNEKGGFPQFSKAVQTPMVLVMSLWDDHYANMLWLDSTYPVDADPSEPGKARGTCDTSSGVPKDVEANQASNQVIYSNIKFGPIGSTFKQS,seq_d71eec3194b7aad5,"2,4-hexadienal" +fold5_WT_idx011198,test,O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,MDSNGYLVVGVVAFALPCSFRVSLTDSVPLFSPVHDAASLTRNSFPAGFIFGAGSSAYQFEGAAKEGGRGPSIWDTFTHNHPEKIRDGANGDVAVDQYHRYKEDVKIMKDMNLDSYRFSISWPRILPKGKLSGGVNQEGINYYNNLINELLANGVLPYATLFHWDLPQALEDEYGGFLSSHIVDDFQDYADLCFKEFGDRVKFWTTLNEPWLFSQGGYATGATAPGRCTGPQCLGGDAGTEPYIVTHNQILAHAAAVHVYKTKYQAHQKGKIGITLVSNWFIPLAENSTSDIKAARRAIDFQYGWYMEPLTKGEYPKNMRALVGSRLPKFTKWQAKLVNGSFDFIGLNYYSSGYINGVPPSNDKPNFLTDSRTNTSFERNGRPLGLRAASVWIYFYPRGLLDLLLYTKEKYNNPLIYITENGMNEFNDPTLSVEEALMDIYRIDYYYRHFFYLRSAIKAGANVKGFFAWSFLDCNEWFAGFTVRFGLNFVDYKDGLKRYPKLFAQWYKNFLKRN,seq_6df4cc969372be91,d-sorbose +fold5_WT_idx011243,test,OC[C@H]1O[C@@](CO)(OC[C@@]2(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O,MISPLLKTLPLLAAVYAAELDLPNLSALNKRQDNSSASTECSLDQTVAPGNLTLCGNATLFTTFRPKARFIAPEGWMNDPMGLYQRADGSIHAGYQSHPKHIQWGNISQGAAYSSDFTSWTDFNGSEGYKTIWPSQIYDIRGVFDGSIIKEGIDGYPTILYTSTSFGPLGATLNEAEGTETQSLAYTTDDGASWIKLGYGAGQNPVIYEWPETNLTGFRDPYVFQSPRLEALLANTTSITNATGDHFATISGGVHGDGARLFLYRQHTTGEFIKWTYLGPLVTTGYKESYGEWSGNYGINFETAGVTRLNPAGAAWDNGSDTTAVDFVTFGTEQGRADHQNHWPLWAAVDYEVRDNGSIEAVIAYSGVQDWGRSYAYASFPVEGYRQVSVGWIYEDDDNVILAKQFGYQGAFTLFRDLFVKVVENVSPSTPGLFEQASWSTKNSTDGMSVTVTTLGQRVVPETLAAYKGNSTVSTLAPVMLNESAAAYTPFSSQPTDRFYALTGSFEFGLNTTAKAGFRVLASEEEYTDIWFDPASENLTVVRTASSLIKSFGNDTELAKVKLYEIVGAESKTLNLTVFVDGSVIEIYANDEVALSTRAYPWLANSTGAGLLADGTTAGDVVGVSGLELWDGLVDAWPARPANTSQGLVWDGPTAAMYGLFAGY,seq_3166ea6f1ccda147,pyruvate +fold5_WT_idx011284,test,O=[N+]([O-])c1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1,MAANDLAPLITHLYTADPSAHSFNGKLYVYPSHDRETEIEDNDNGDQYDMNDYHVFSMEEMGGPVTDHGVALKAEDIPWVSKQLWAPDAAEKDGKFYLYFPARDKDGVFRIGVASSDKPEGPFTPEPEPIKGSYSIDPASFVDTDGQAYLYFGGIWGGQLQCWRSGKYDASAYTSMENSGDEDAIQPRVAKLTNDMKEFDGPIRNLAILDEHGQPLKAHDHDRRFFEAAWMHKYNGKYYFSYSTGDTHFLCYAIGDHPLGPFTYAGRILEPVVGWTTHHSIAEFKGKWYLFHHDASLSKGVNHLRCVKVREIFYDKDGKITLTPQ,seq_581e31d20b90ac96,guaiacol +fold5_WT_idx011307,test,OC[C@H]1O[C@@H](OC2[C@@H](CO)O[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,ASSFEWFGSNESGAEFGSGNIPGVEGTDYTFPNTTAIQILIDAGMNIFRVPFLMERMIPTEMTGSLDTAYFEGYSEVINYITGKGAHAVVDPHNFGRYYGTPISSTSDFQTFWSTLASQFKSNDLVIFDTNNEYHDMDESVVVALNQAAIDGIRDAGATTQYIFVEGNAYSGAWTWTTYNTAMVNLTDPSDLIVYEMHQYLDSDGSGTSDQCVSSTVGQERVVDATTWLQSNGKLGILGEFAGGANSVCEEAVEGMLDYLAENSDVWLGASWWSAGPWWQDYIYSMEPPNGIAYESYLSILETYF,seq_38589386c1334016,h2o2 +fold5_WT_idx011331,test,CC(O)=N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O,MKVRAIKSFLATTMAMTFLVSMGQGSILTKANTINNMKYVTEAFGAIPTEEQVSYQKEELTAFIHFGVNTFTGREWGDGTENPEIFNPTNLDADQWVKTLADAGFGRVILTAKHHDGFCLWDSAYTKHDVASSPWKNGKGDVVKEVSEACAKYNIKFGVYLSPWDQNSEHYGEGNGGDYNEFYMNQLRELLTNYGPIAEVWMDGAKGSNVKQEYNFEEWFALIKELQPECLIFSPQGPDIRWIGNEKGYAGEPCWSTIDIEKMKERENPTYLNNGEEGGSDWVVGESDVSIRPGWFYHESQDNEVKSLEKMMDIYFKSIGRNSVLLLNVPPNKEGKLHENDVNRLKEFGETIKELFNDDLALNKEVIVDSFANRDETYGANKIVDGDYDTYWAPDNSSKTGTIEIDLGGSKEFDVISLQEYIPLGQRVSSFNIEVLQGENWNKVYEGKTIGYKRLIRISPTKGEKIRINITGSLEVPLINNVGVYKQPISIELPSGPPAGLKVLNDDNKGNELEQFNFSDGWVYETIHGENDLGGDAHYTSKTNATVNIKFNGTKFFLSGTKDSGHGIMEISIDGENPVEVDLYSPNRKCKEIVFESEDLSDGEHEVTVKCTGRKNSSSRGTAAHIDGAYVLDNGGKGMVEFEKVGYEVSENIGTATFKVIRKGGSNGKLEVNYDTLAGTALNGVDYQTWSGTLAFNEGETEKTFDITIIDDKEKEEPKEFYLKLSDPIGGILGFNSRATVTINDDEQIKIETKDTGDGLHQFNFSGGWNKETDGAWTNNMNSTFSIKFRGKQISLIGAKDPNHGIYEISIDGGEFVEVDAYAESRVTNQVIYESEVLTSGEHILNFRLKGENPHGGRADGQLNYALVDTSEDNLVEPEMPTTDLNKDGKVDIGDLSLASKHYGENIKEYDINGDGVIDEFELNSITNDILK,seq_2a512ed3de5acdb8,reactive blue 5 +fold5_WT_idx011344,test,O=[N+]([O-])c1ccc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)cc1,MSKSIARMTIDPQYQLADVDPRLFGSFIEHLGRAVYGGIYEPDHPSADEMGFRQDVLELVRELQVPIVRYPGGNFVSGYRWEDGVGPLASRPAQLDLAWRSLEPNRVGVNEFVEWAKRANSEVMMAVNLGTRGIDEAKQIVEYCNHPGGSYWSDLRKSHGYEQPHGIKVWCLGNEMDGPWQIGHKTAEEYGRIAEEAAKVMKWVDPSIELVACGSSGSKMPTFPDWERIVLEHTYDHVEYISMHSYYGNRENDLATYLAQSLDMDHFIRSVIATCDYVKAKKRSKKTINISFDEWNVWFHSNEADKQVAPWQVGPPLLEDVYTFEDALVVGCLLITLLRHADRVKMACLAQLVNVIAPIMTENGGVSWKQTIYYPFLHASRYGRGKVMHCSLQSPKYDCKEFTDVPLVESVAVWNQDIAELTIFAVNRSQDGGIELECDIRGFAQASVIEHTVLVHSDLKAANTKEEPQEVIPQHAQGAKVDGGLLFAPLPKLSWNVIRLRV,seq_9b4d84e9928f4158,h2o2 +fold5_WT_idx011378,test,OC[C@@H]1OC=C(O)[C@H](O)[C@H]1O,MPYLKRVLLLLVTGLFMSLFAVTATASAQTGGSFFDPFNGYNSGFWQKADGYSNGNMFNCTWRANNVSMTSLGEMRLALTSPAYNKFDCGENRSVQTYGYGLYEVRMKPAKNTGIVSSFFTYTGPTDGTPWDEIDIEFLGKDTTKVQFNYYTNGAGNHEKIVDLGFDAANAYHTYAFDWQPNSIKWYVDGQLKHTATNQIPTTPGKIMMNLWNGTGVDEWLGSYNGVNPLYAHYDWVRYTKK,seq_56b3f2b328c4f3d1,guaiacol +fold5_WT_idx011399,test,OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,MRIVNKKIIFFGDFGIDDAVALIYANKTCKLDILGIVAEYGNVSRDIVTENVYFLERYYATQVKIIEGASRPMTAEEPLFFPEIHGDHGLGPIIPPEMRICKRENFCELIKLIEPCPEDIIIVATGRLTTLATLFLLYPNIMDRICSYYIMGGAFLFPGNVTPVSEANFYGDPIAVNIVMKYAKNASIYPLNVTQGALITPEMANIIDKQGTGQAKLIKPMIDFYYENFYKKEYPGIGGSPIHDLLPFISFINDSIFEYKKSAVWISTTNDVTRGQSVADFRKIAEPTRFDDRPIQRIAVGFNYAAFKEEFMRTILKPDCP,seq_9af7581181ea80e6,3-methylcatechol +fold5_WT_idx011527,test,N=C(N)NCCC[C@H](N=C(O)[C@H](Cc1ccccc1)N=C(O)[C@@H]1CCCN1C(=O)[C@H](CO)N=C(O)[C@H](Cc1ccccc1)N=C(O)CN=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)C(=O)O,MSDLLSVFLHLLLLFKLVAPVTFRHHRYDDLVRTLYKVQNECPGITRVYSIGRSVEGRHLYVLEFSDHPGIHEPLEPEVKYVGNMHGNEALGRELMLQLSEFLCEEFRNRNQRIVQLIQDTRIHILPSMNPDGYEVAAAQGPNKPGYLVGRNNANGVDLNRNFPDLNTYIYYNEKYGGPNHHLPLPDNWKSQVEPETRAVIRWMHSFNFVLSANLHGGAVVANYPYDKSFEHRVRGVRRTASTPTPDDKLFQKLAKVYSYAHGWMFQGWNCGDYFPDGITNGASWYSLSKGMQDFNYLHTNCFEITLELSCDKFPPEEELQREWLGNREALIQFLEQVHQGIKGMVLDENYNNLANAVISVSGINHDVTSGDHGDYFRLLLPGIYTVSATAPGYDPETVTVTVGPAEPTLVNFHLKRSIPQVSPVRRAPSRRHGVRAKVQPQARKKEMEMRQLQRGPA,seq_1f8049b98e080cf7,2-chloro-6-methylhydroquinone +fold5_WT_idx011544,test,Cc1c(C(O)=N[C@H](C(O)=N[C@H](C)[C@@H](O)[C@H](C)C(O)=N[C@H](C(O)=NCCc2nc(-c3nc(C(O)=NCCC[S+](C)C)cs3)cs2)[C@@H](C)O)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](OC(=N)O)[C@@H]2O)c2cnc[nH]2)nc([C@H](CC(=N)O)NC[C@H](N)C(=N)O)[nH]c1=N,MSSSGLNSEKVAALIQKLNSDPQFVLAQNVGTTHDLLDICLKRATVQRAQHVFQHAVPQEGKPITNQKSSGRCWIFSCLNVMRLPFMKKLNIEEFEFSQSYLFFWDKVERCYFFLSAFVDTAQRKEPEDGRLVQFLLMNPANDGGQWDMLVNIVEKYGVIPKKCFPESYTTEATRRMNDILNHKMREFCIRLRNLVHSGATKGEISATQDVMMEEIFRVVCICLGNPPETFTWEYRDKDKNYQKIGPITPLEFYREHVKPLFNMEDKICLVNDPRPQHKYNKLYTVEYLSNMVGGRKTLYNNQPIDFLKKMVAASIKDGEAVWFGCDVGKHFNSKLGLSDMNLYDHELVFGVSLKNMNKAERLTFGESLMTHAMTFTAVSEKDDQDGAFTKWRVENSWGEDHGHKGYLCMTDEWFSEYVYEVVVDRKHVPEEVLAVLEQEPIILPAWDPMGALAE,seq_4c70efeb70c2f357,"(3,5-dihydroxyphenyl)acetyl-coa" +fold5_WT_idx011545,test,Cc1c(C(O)=N[C@H](C(O)=N[C@H](C)[C@@H](O)[C@H](C)C(O)=N[C@H](C(O)=NCCc2nc(-c3nc(C(O)=NCCCCNC(=N)N)cs3)cs2)[C@@H](C)O)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](OC(=N)O)[C@@H]2O)c2cnc[nH]2)nc([C@H](CC(=N)O)NC[C@H](N)C(=N)O)[nH]c1=N,MSSSGLNSEKVAALIQKLNSDPQFVLAQNVGTTHDLLDICLKRATVQRAQHVFQHAVPQEGKPITNQKSSGRCWIFSCLNVMRLPFMKKLNIEEFEFSQSYLFFWDKVERCYFFLSAFVDTAQRKEPEDGRLVQFLLMNPANDGGQWDMLVNIVEKYGVIPKKCFPESYTTEATRRMNDILNHKMREFCIRLRNLVHSGATKGEISATQDVMMEEIFRVVCICLGNPPETFTWEYRDKDKNYQKIGPITPLEFYREHVKPLFNMEDKICLVNDPRPQHKYNKLYTVEYLSNMVGGRKTLYNNQPIDFLKKMVAASIKDGEAVWFGCDVGKHFNSKLGLSDMNLYDHELVFGVSLKNMNKAERLTFGESLMTHAMTFTAVSEKDDQDGAFTKWRVENSWGEDHGHKGYLCMTDEWFSEYVYEVVVDRKHVPEEVLAVLEQEPIILPAWDPMGALAE,seq_4c70efeb70c2f357,phenylacetyl-coa +fold5_WT_idx011549,test,C[C@H](N)C(O)=N[C@@H](C)C(O)=N[C@@H](C)C(O)=N[C@@H](C)C(=O)O,MKKVSTLDLLFVAIMGVSPAAFAADLIDVSKLPSKAAQGAPGPVTLQAAVGAGGADELKAIRSTTLPNGKQVTRYEQFHNGVRVVGEAITEVKGPGKSVAAQRSGHFVANIAADLPGSTTAAVSAEQVLAQAKSLKAQGRKTENDKVELVIRLGENNIAQLVYNVSYLIPGEGLSRPHFVIDAKTGEVLDQWEGLAHAEAGGPGGNQKIGKYTYGSDYGPLIVNDRCEMDDGNVITVDMNSSTDDSKTTPFRFACPTNTYKQVNGAYSPLNDAHFFGGVVFKLYRDWFGTSPLTHKLYMKVHYGRSVENAYWDGTAMLFGDGATMFYPLVSLDVAAHEVSHGFTEQNSGLIYRGQSGGMNEAFSDMAGEAAEFYMRGKNDFLIGYDIKKGSGALRYMDQPSRDGRSIDNASQYYNGIDVHHSSGVYNRAFYLLANSPGWDTRKAFEVFVDANRYYWTATSNYNSGACGVIRSAQNRNYSAADVTRAFSTVGVTCPSAL,seq_90220e5ce76fc346,isoeugenol +fold5_WT_idx011582,test,CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O,MKKHLISIAIAFSLSSLSLSSFSQSTQIKIERDNYGVPHIYASDTYSLFYGYGYAVAQDRLFQMEMAKRSTQGTVSEVLGKDYISFDKEIRNNYWPDSIHKQITQLSSKEQDILRGYADGMNAWIKQINAKPDDLMPKQFIDYDFLPSQWTSFDVAMIMVGTMANRFSDMNSEIDNLALLTALKDKYGEQMGVEFFNQINWLNNPNAPTTISSEEFTYSDSQKTKNITQLNQISDYRLTAPMFERTAKDATGKLIALSSQENNALIAQQYEQGGANGLAGYPTTSNVWLVGKTKASDAKAILLNGPQFGWFNPAYTYGIGLHGAGFNLVGNTPFAYPAILFGHNGQISWGSTAGFGDGVDIFAEQISPEDPNSYLHQGQWKQMLSRQETLNVKGEKPITFDVYRTVHGNVVKRDNTTHTAYSKARAWDGKELTSLMAWVKQGQAQNWQQWLDQAQNQALTINWYYADKDGNIGYVHTGHYPERQINHDPRLPVSGTGEWDWKGTQPFTNNPKVYNPKSGYIANWNNSPAKNYPASDLFAFLWGSADRVTEIDSRIEAYDKLTADDMWTILQQTSRVDLNHRLFTPFLTQATQGLPSTDNAVKLVSILQQWDGINQLSSDGKHYIHPGSAILDIWLKEMLKATLGQTIPAPFDKWYLASGYETTQEGPTGSLNISTGAKLLYESLLEDKSPIPQPIDLFSGQSRNDVIKKALNATYQKMRVKYGDNPANWQTPATALTFRENNFFGIPQALPQENFHQNEYHNRGTENDLIVFTEKGVNAWDVVAPGQSGFISPQGKPSPHYQDQLSLYQQFGKKPLWLDSEELTPHVESTETLIIER,seq_c3266d97f37a6e91,2-oxoglutarate +fold5_WT_idx011610,test,CC(=O)C=O,MTTVMNDKHPTPDPAEDNAFFPSAYSLSQFTASKSDLSGAHYPTPYQGGRWKILVVGADERYLMMDNGTFFSTGNHPVETLLPMYHLDKAGFSFDIATLSGNPVKFEWWAMPREDQEVNGLYSKYQSSFRQPLKLSDVIETALGEDSDYIGVFIPGGHGALMGLPDSQEVKAVLQWAMKQNKFIISLCHGPAAFLAVGDDPLFAGYKIVAFPDEMDAQTPSIGYMPGHLTWKFGEQLQAIGFELLNTGISGQVFQDRKMLTGDSPLAGNALGQLAAKALLAEVEQK,seq_ce66fcb3e6ea3337,scopoletin +fold5_WT_idx011664,test,CC(O)=N[C@@H](CCCN)C(=O)O,MASSSKALIESIGSLDKDSYVSLLSKLIGESKFVQNNPPELIPQEDLIVKHVLDSLRPYSTETGGGPLVINHVAYHSGRGNLIVEYPGSVPGKILSFVGMHMDVVTANPDDWEFDPFSLSIDGDKLRGRGTTDCLGHVALVTELMKKLGQAKPALKSTVVAVFIASEENSSIPGVGVDMLVKDKLLDKLKSGPLYWIDTADKQPCVGTGGMIPWKLQFTGKLFHSGLAHKAINAMELAMEGLKEIQARFYRDFPPHPQEEVYGFATPSTMKPTQWCYPAGGINQIPGECTVSGDVRLTPFYDVKEVITKLQEYVDDINGNIERLETRGPVSKYVLPDENLRGRLTLSFDEASAGVACNLDSPGFHVLCKATEEVVGHVKPYSITGTLPLIRDLQDEGFDVQTSGYGLMATYHAKNEYCLLTDMCQGFDVFIRIISQLEQV,seq_91d1f1fff10f4a4e,l-ornithine +fold5_WT_idx011745,test,N=C([O-])NC(=O)O,MNLTITHSLMTSTVLEQQAPLNLASFKHAYAYCSDPKDVLREIYHRIDIAGTHPVWISLLPLNVALDMLEQAMARKARGEELPLFGIPFGVKDNIDVFGLPTTAGCPEFSYMPQSHAFVVEQLIAAGAIPIGKTNLDQFATGLNGTRSPYGIPTCVFDERYISGGSSSGSAVAVGSGFVPFSLGTDTAGSGRVPAAFNNLVGIKPTKGTISTRGLVPAARSLDCISIFAHSVDDALTVARIASAYDAADSFSRQVQSSTWTERKWPARFTFGVPSASQLKFFDDMQAEGLFEEAIRKLEKMGGQCVRFDYTPFQETAELLYSGPWVAERLAAIQSFTDEHPGAIHPVVRDIILSAQDMSAADAFRGSYRLSELNRRTQALWQQIDVMLLPTAPTIYTVEDMLTDPVCLNSNLGFYTNFVNLMDLSAIAVPAGFRPDGLPFGITFIGQAFEDGTIASLGKAFMARDREESPWEALQESAIRIAVVGAHLSGQPLNHQLTGRGGTLHATTKTSAGYALYAINDSNPPKPGLLRDRNAAGYIEVEIWELSATAFGYFVAEIPPPLGIGTLTLEDGSQAKGFVCEPYAIEHATDITHYGGWRAYLADQ,seq_52f756758fd79b47,nadh +fold5_WT_idx011749,test,NC(CCSCC(N)C(=O)O)C(=O)O,MALPSAFLNPFVPSPVTANPRTKFARVGKGFNVSCLIKTEQTKSAVTETGVSPATKEVNEPSLSTVLVNYSADWDPYNATSTPIYQTATFKMKSATEFGEYYYSRNANPTRHTLEALLAQIDNAKFAYCFSSGMTALTSVCELVSPGDEIVTVEDIYGGSYNFINNLIGRKEGIVVKHVNTSDLDEVKRNMSNKTKLVWLESPSNPQLRVSDIRSIAKIAHAYGAILFIDNSVMSPVLSNPLDLGADIVMHSATKFIAGNSSCIGGSIATNNEELGNKIHSFQKATGCALSPKDSWICLEGIKTMALRVQEKQRNAQLIAEFLASHPKVTEISYPGLQSDPGYELHNSQSKGPGSVISFKTGSLPLSKQIVEDTKYFSMTVSFGGVGSCICLPWYTSHSSIPDSQKLKVGLTRDLVRLSVGIEDVEDLVMDLQNVLSIQPQF,seq_cc49e19cab7247df,"3,17-dihydroxy-9,10-seconandrost-1,3,5(10)-triene-9-one" +fold5_WT_idx011769,test,O=C1Nc2ccccc2C1=O,MTSTTPTILPALAAGLARGNIRVVDLTQTLSPSFPTLQLPSQFGQVQPFKIERISHYDASGPAWYWNNFSCGEHTGTHFDAPAHWITGRDYPGNSVDTIAPENFVAPAVVIDASAQVRENEDWLLTVDFLQAWEQRHGRIPAGAWVLFRTDWSLRVGDAAAFLNIREDGAHTPGPTQEAVEWLIGERNVHGFGVETINTDAGQSYAWPLAYPCHTLMHGANRYGLQCLKNLDQLPPRGAFILAAPLKIEGGSGSPLRVLALVE,seq_d5609592d56b51f3,progesterone +fold5_WT_idx011771,test,O=C(O)[C@@H]1CC(O)=NC(O)=N1,MNYLFKNGRYMNEEGKIVATDLLVQDGKIAKVAENITADNAEVIDVNGKLIAPGLVDVHVHLREPGGEHKETIETGTLAAAKGGFTTICAMPNTRPVPDCREHMEDLQNRIKEKAHVNVLPYGAITVRQAGSEMTDFETLKELGAFAFTDDGVGVQDASMMLAAMKRAAKLNMAVVAHCEENTLINKGCVHEGKFSEKHGLNGIPSVCESVHIARDILLAEAADCHYHVCHVSTKGSVRVIRDAKRAGIKVTAEVTPHHLVLCEDDIPSADPNFKMNPPLRGKEDHEALIEGLLDGTIDMIATDHAPHTAEEKAQGIERAPFGITGFETAFPLLYTNLVKKGIITLEQLIQFLTEKPADTFGLEAGRLKEGRTADITIIDLEQEEEIDPTTFLSKGKNTPFAGWKCQGWPVMTIVGGKIAWQKESALV,seq_4f8e19e3036f560a,"abieta-8,11,13-triene" +fold5_WT_idx012188,test,CCOC(=O)[C@@](N)(CCCNC(=N)N)C(=O)c1ccccc1,MAPKRVVQLSLKMPTHAVCVVGVEAHVDIHSDVPKGANSFRVSGSSGVEVFMVYNRTRVKEPIGKARWPLDTDADMVVSVGTASKELKDFKVRVSYFGEQEDQALGRSVLYLTGVDISLEVDTGRTGKVKRSQGDKKTWRWGPEGYGAILLVNCDRDNHRSAEPDLTHSWLMSLADLQDMSPMLLSCNGPDKLFDSHKLVLNVPFSDSKRVRVFCARGGNSLSDYKQVLGPQCLSYEVERQPGEQEIKFYVEGLTFPDADFLGLVSLSVSLVDPGTLPEVTLFTDTVGFRMAPWIMTPNTQPPEELYVCRVMDTHGSNEKFLEDMSYLTLKANCKLTICPQVENRNDRWIQDEMEFGYIEAPHKSFPVVFDSPRNRGLKDFPYKRILGPDFGYVTREIPLPGPSSLDSFGNLDVSPPVTVGGTEYPLGRILIGSSFPKSGGRQMARAVRNFLKAQQVQAPVELYSDWLSVGHVDEFLTFVPTSDQKGFRLLLASPSACLKLFQEKKEEGYGEAAQFDGLKHQAKRSINEMLADRHLQRDNLHAQKCIDWNRNVLKRELGLAESDIVDIPQLFFLKNFYAEAFFPDMVNMVVLGKYLGIPKPYGPIINGRCCLEEKVQSLLEPLGLHCIFIDDYLSYHELQGEIHCGTNVRRKPFPFKWWNMVP,seq_b800e9a892b13914,nad+ +fold5_WT_idx012207,test,NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1N=CO,MRYVGRTLGIGLNNGKPFAFYLLCSRSFPNRRAVVKGNGVYILNQTETENPYVSYPVVRLMEDYAVVTNGLHTDFIAQALEWERPRKALVHVLDALDYERDDYSTPRIAGIIQHGGRRGWLGFVGRDMLWMRELELEEGKAFLTATYNMEGFESIELAFSTPEELAEKVMELPFEHKVLAIGIVENEKGWELSFTPSL,seq_b6f1c4c18e068b36,nadp+ +fold5_WT_idx012211,test,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MNAIADVQSSRDLRNLPINQVGIKDLRFPITLKTAEGTQSTVARLTMTVYLPAEQKGTHMSRFVALMEQHTEVLDFAQLHRLTAEMVALLDSRAGKISVSFPFFRKKTAPVSGIRSLLDYDVSLTGEMKDGAYGHSMKVMIPVTSLCPCSKEISQYGAHNQRSHVTVSLTSDAEVGIEEVIDYVETQASCQLYGLLKRPDEKYVTEKAYENPKFVEDMVRDVATSLIADKRIKSFVVESENFESIHNHSAYAYIAYP,seq_f4b1121c7f301d29,acetyl-coa +fold5_WT_idx012212,test,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MYKYTSINKSDKIYETHNMEEKKKKGNNNNFSGLLNNEIDDNNKKEKLKNSISKMYSNHKNRENFNECEKEDLVVIDEKDNNKKKKKNMTNTFEQDNNYNMNDNKRLGSFFKINDKCESINENVNNINKQSLKDSILFDNINEKEYFNETKEENKEGNKSNDIEKINCMKVKKKTVKKNKKKINKIINNKNKISKSNDIEEQIINISKHIYKILNISKLPKCDILKRTNRRYAETFLYLTNGYNLDIEQIIKRSLYKRMYKNNSIIKVTGIHIYSLCKHHLLPFEGTCDIEYIPNKYIIGLSKFSRIVDVFSRRLQLQEDLTNDICNALKKYLKPLYIKVSIVAKHLCINMRGVKEHDAKTITYASYKAEKENPTVHSLNIDSSVENLN,seq_732b25c4ebdd5fc1,butanoyl-coa +fold5_WT_idx012220,test,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MSTAPILYSPDGPEDLVLDPVEQAVADIAAGRPVVVVDDENRENEGDLVIAAEKATEEIVAFMMTECRGLICAPMEGEELDRLRLPQMVDDNTESMKTAFTVSVDAGAAHGVTTGISAADRATTLRLLAGGTAEPGDLVRPGHVFPLRARPGGVLVRNGHTEAAVDLARLAGLRPAGAIVEIAGEDGRMLRLPELIPFARKHGLTIISIEDLIAYRRSAEPTVRREAEVRLPTKHGEFTAYGYRSTVDGVEHIALVHGEIGDGEDVLVRVHSECLTGDVFGSQRCDCGPQLDASLDRIQAEGRGVVVYLRGHEGRGIGLMSKLRAYELQERGRDTLDANLELGLPADARDYGAGAQILADLGVRAVRLLTNNPDKSDALERHGITVTGREPMPVQAGEHNLRYLRTKRDRMGHDLPWLDTTPVSTCGNQ,seq_0cbe51f8f60d44f5,nad+ +fold5_WT_idx012304,test,O=P([O-])([O-])OP(=O)([O-])[O-],MSKKIHVVGHRNPDTDSICAAIAYARLKQRLGMDHVIPYRAGKINRETEFVLNAFGVEAPELLKDLHLRVKDMLNGPIPAVKPRTSLLEAWKIMKESNQKTLPVVDHTEQMIGMITVGDLSGSYIESMADHELESLHIPVENVIRTLNGRLLVGSAEQDLKGNVYVGAMRHETLEAYVGNGNIVLMGDRQTAQESVLRQGVSALILTGGATLAPELEDLARQQNCVVISVPYDTFTAARLLPMTAPVQNAMKTEGIVAFNEDDLISEVKEKMLETRFRNYPVLDEQGKVVGLISRYHLLSLSRKQVILVDHNEFGQAVVGTDQAQILEVVDHHRVGGIQTGEPILFRNEPVGSTCTIVAKCYRDWDVVPEKAIAGIMLGAILSDTVIFKSPTCTEIDRENATYLASIAGVDPKEFGVQMFKAASNLGERQVDELIEEDLKEFTMGELRVGIGQFSVMGLEGLDQLRAELSQRLEEIRGQRAMNYLMLMVTDLLEENTELFISGAKPEEIAKAFDKPLDKESIFLPGVLSRKKQVVPPLSKYFLQ,seq_6e3039e530439db3,caffeoyl aldehyde +fold5_WT_idx012319,test,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MQGRVLANNCKTMSNATERIACIDVGTNTALLLVADLDAAASNIVTVDHRQTIVRLGQNVDEYRMIHPEALDRLIACMTEYRNLCDGLGVQRILAVGTSALRDAANRDEVIAAVKGETGIEIRCISGDEEAALTFFGAVAGLPEVPEPFTVIDIGGGSTEIIMGTVEQVDSAVSINIGSVRMTERFCAAQPPSPEAFEAAKKEINRKLARSLPPFFAGRQQVFGVAGTLTTIAQVCLGDRHFDAAKVQGYRLEYDAVHELLDRLRAMKLNEIVALGIPEGRADVFTMGVLILHQFMRMLGVGSLTVSIQGLRYGVAQQELQKLLMLRNRT,seq_86afcf6c2c209638,prephenate +fold5_WT_idx012321,test,O=P([O-])([O-])OP(=O)([O-])OP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+].[Na+],MTAVVNEFLKRGVRALAARQDSVLVMGNEGGDMDTVIGSIFLAMYLEKRDVFGVGSYVPVLNFEKDDLPLRQDVVKLLSRHNVSTDSIYSVKQSGNGVDFLDLHQMKLPIVLYDHNKLSPEQVYLGERIVGVVDHHEDEQLYVDQTKCLRRICKTGSACTLVAELFNEAGLEVPCPELLLAPIVVDTVNFEPSQKRVTERDILASRLLVGRDDCGDYLTGMFKELMAWKNDIHCLTVPQHLRRDYKNFEFPFISAENKILRVGISSISCRSDELLSVHGVSSVSSNCIEFIKQRSIDMLLLTFAGERTPGSYCRQLGVVAKDEGLAALQAYCKKSPSGLDFTLLEDVTVNEWAFSIYELSDPSVSRKKLVPSLTSFLSVWNNL,seq_c83a61ed2ce80a1b,1-acenaphthenol +fold5_WT_idx012488,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MISASRAAAARLVGAAASRGPTAARHQDSWNGLSHEAFRLVSRRDYASEAIKGAVVGIDLGTTNSCVAVMEGKQAKVLENAEGARTTPSVVAFTADGERLVGMPAKRQAVTNPNNTFYATKRLIGRRYDDPEVQKDIKNVPFKIVRASNGDAWVEAHGKLYSPSQIGAFVLMKMKETAENYLGHTAKNAVITVPAYFNDSQRQATKDAGQISGLNVLRVINEPTAAALAYGLDKSEDKVIAVYDLGGGTFDISILEIQKGVFEVKSTNGDTFLGGEDFDQALLRHIVKEFKRETGVDLTKDNMALQRVREAAEKAKCELSSSVQTDINLPYLTMDSSGPKHLNMKLTRAQFEGIVTDLIRRTIAPCQKAMQDAEVSKSDIGEVILVGGMTRMPKVQQTVQDLFGRAPSKAVNPDEAVAIGAAIQGGVLAGDVTDVLLLDVTPLSLGIETLGGVFTKLINRNTTIPTKKSQVFSTAADGQTQVEIKVCQGEREMAGDNKLLGQFTLIGIPPAPRGVPQIEVTFDIDANGIVHVSAKDKGTGREQQIVIQSSGGLSKDDIENMVKNAEKYAEEDRRKKERVEAVNMAEGIIHDTETKMEEFKDQLPADECNKLKEEISKMRELLARKDSETGENIRQAASSLQQASLKLFEMAYKKMASEREGSGSSGTGEQKEDQKEEKQ,seq_c634877932816ff9,pyruvate +fold5_WT_idx012581,test,O=C([O-])Cc1c[nH]c2ccccc12,MEFKKNQTPTWPPTTEEKEESGFIDREVKGQPSTERNKKIKQRYLDARLMLDPEFSILFTKKWRECDGQPVLIRHAKAYAYALENVTPSILPDELIVMQKTRYTRGAPVHLQYSQQFYPIMLSHAESLEDKKIYDIGMGGGRKHVEIKGLKQCGIYAIKDEDVQPLLDACNYWKGKCIDESAEKFINENMPDAETFNNGYKVNMWPLSVVSIMEGRWVPAYDIIVERGLEDVINECKEHIANTLPTTYDVAEKILFWRASIISCEAVINWAKNYAKKAREDADTETDITRKKELLNIAEMLEWVPAKPARNFMEALQSAWIGHIAVGQDCSVVGLSPGRWGQLLYPYYKKDLEKGKLTRAQVIEAMEQIRIKFSGNEYIAPRAWSAMASGNAYQHLVVGGVNKNGLPAENDLEFDILQAGINMQTIQPTLGVQVSSKTSNKLMMKAAECCKSGGGYPAFFNNDVSIQHLLIDESEEDITLEDARDVAIAGCVEIGTQGTSHGITHPAFFNEPKILEIVLNDGVDPRTNVRCYDPLGEIDSYEKLWDAWCKVESKYLKFYMDSWNYTVQMRREINPLVFSSVLMKDCIKTGRPMDENGCRYNKSVTLLNSGMVNVANSFAAIKKCVFEENLFTMDELKQSLKENFGYEKSDNRTSMLEQKRIDMKWAKIHKLCLDAPKFGNDDDYVDSIFVDLWQHYKDVVSKQTTYLGYHWVPAALSISSHGPFGRVCGATPDGRLAGVTLTDGILSATPGTDVNGPIALLNSGIKLDCTDMRSVQLNMKFHPNAVKGTEGSHHLVDLIRGYFSKGGYHIQFNIVDSKMLRDAQAHPENYRDLIVRVAGFSAYWVELGKPIQDEIIARTEYGTSV,seq_41fba5b6e78a9a04,l-lysine +fold5_WT_idx012620,test,N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O,MTPEQFRQYGHQLIDLIADYRQTVGERPVMAQVEPGYLKAALPATAPQQGEPFAAILDDVNNLVMPGLSHWQHPDFYGYFPSNGTLSSVLGDFLSTGLGVLGLSWQSSPALSELEETTLDWLRQLLGLSGQWSGVIQDTASTSTLVALISARERATDYALVRGGLQAEPKPLIVYVSAHAHSSVDKAALLAGFGRDNIRLIPTDERYALRPEALQAAIEQDLAAGNQPCAVVATTGTTTTTALDPLRPVGEIAQANGLWLHVDSAMAGSAMILPECRWMWDGIELADSVVVNAHKWLGVAFDCSIYYVRDPQHLIRVMSTNPSYLQSAVDGEVKNLRDWGIPLGRRFRALKLWFMLRSEGVDALQARLRRDLDNAQWLAGQVEAAAEWEVLAPVQLQTLCIRHRPAGLEGEALDAHTKGWAERLNASGAAYVTPATLDGRWMVRVSIGALPTERGDVQRLWARLQDVIKG,seq_71466a05bbd0eadd,2-phenylethylamine +fold5_WT_idx012628,test,C[C@@](O)(CCOP(=O)(O)OP(=O)(O)O)CC(=O)O,MAAGKNWVLTVTAQTPTNIAVIKYWGKRDEDLILPINDSISVTLDPDHLCTTTSVAVSPAFTHDRMWLNGKEVPLSGVRYQNCLKELRSLANDVEEEEKGIKISKKDWEKLHVHIVSYNNFPTAAGLASSAAGLACLVFSLAKLMNVKEDNSRLSAIARQGSGSACRSLYGGFVKWIMGKEENGSDSIAVQLADEKHWDDLVIIIVVVSSRQKETSSTSGMRETVETSALIQHRAKEVVPKRIIQMEEATKNRDFPAFSRLACADSNQFHAVCLDTLPPIFYMKDTSHRIISCVEKWNRFEGTPQVAYTFDAGPNAVLISHNRKTAAQLLQRLLFYFPPQSEADLNSYVIGDKSILQDAGIQDLKDIEALSPPPEIEDNIPSQKYRGDVSYFICTRPGRGPVVLSDESRSLINPETGLPK,seq_4c65c1512e6991b2,norepinephrine +fold5_WT_idx012729,test,C=C(OP(=O)(O)O)C(=O)O,MSLSESLAKYGITGATNIVHNPSHEELFAAETQASLEGFEKGTVTEMGAVNVMTGVYTGRSPKDKFIVKNEASKEIWWTSDEFKNDNKPVTEEAWAQLKALAGKELSNKPLYVVDLFCGANENTRLKIRFVMEVAWQAHFVTNMFIRPTEEELKGFEPDFVVLNASKAKVENFKELGLNSETAVVFNLAEKMQIILNTWYGGEMKKGMFSMMNFYLPLQGIAAMHCSANTDLEGKNTAIFFGLSGTGKTTLSTDPKRLLIGDDEHGWDDDGVFNFEGGCYAKVINLSKENEPDIWGAIKRNALLENVTVDANGKVDFADKSVTENTRVSYPIFHIKNIVKPVSKAPAAKRVIFLSADAFGVLPPVSILSKEQTKYYFLSGFTAKLAGTERGITEPTPTFSSCFGAAFLTLPPTKYAEVLVKRMEASGAKAYLVNTGWNGTGKRISIKDTRGIIDAILDGSIDTANTATIPYFNFTVPTELKGVDTKILDPRNTYADASEWEVKAKDLAERFQKNFKKFESLGGDLVKAGPQL,seq_79f9051b3d9a1945,nadph +fold5_WT_idx012783,test,O=Cc1ccccc1,MRNPGASFLIKHFLVLSLFLCAGTAHNPPEIVRHIVFNRYKSQLSQKQIDQIIADYGNLQNIAPEMKEWKWGTDLGPAVEDRADGFTHAYESTFHSVADFLNFFYSPPALEFAKEFFPACEKIVVLNYIINETFPYTWALPNKYVVT,seq_37de9143346ab4e4,"5,10-methenyltetrahydrofolate" +fold5_WT_idx012840,test,O=P(O)(O)OC[C@@H](O)[C@@H](O)c1c[nH]c2ccccc12,MAFALKAAAAGSASFSAAGPRRRAAATGRVSFRSAAPVVAVRAAAAAAAAVAEDKRSISGTFAELRQQGKTALIPFITAGDPDLATTAKALRILDACGSDVIELGVPYSDPLADGPVIQASATRALAKGTTFEDVISMVKGVIPDLSCPVALFTYYNPILKRGVPNFMSIVKEAGVHGLVVPDVPLEETDVLRSEAAKNNLELVLLTTPTTPNERMEKIAQASEGFIYLVSTVGVTGTRANVSGKVQSLLQDIKKVTEKPVAVGFGVSTPEHVRQIAGWGADGVIIGSAVMKTLEEAASPEEGLKKLEQFAKNLKAALP,seq_fbf2f8e8debc7f48,n6-(2-isopentenyl)adenine +fold5_WT_idx012850,test,C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O,MHADLAATTSREDFRLLAAEHRVVPVTRKVLADSETPLSAYRKLAANRPGTFLLESAENGRSWSRWSFIGAGAPTALTVREGQAVWLGAVPKDAPTGGDPLRALQVTLELLATADRQSEPGLPPLSGGMVGFFAYDMVRRLERLPERAVDDLCLPDMLLLLATDVAAVDHHEGTITLIANAVNWNGTDERVDWAYDDAVARLDVMTAALGQPLPSTVATFSRPEPRHRAQRTVEEYGAIVEYLVDQIAAGEAFQVVPSQRFEMDTDVDPIDVYRILRVTNPSPYMYLLQVPNSDGAVDFSIVGSSPEALVTVHEGWATTHPIAGTRWRGRTDDEDVLLEKELLADDKERAEHLMLVDLGRNDLGRVCTPGTVRVEDYSHIERYSHVMHLVSTVTGKLGEGRTALDAVTACFPAGTLSGAPKVRAMELIEEVEKTRRGLYGGVVGYLDFAGNADFAIAIRTALMRNGTAYVQAGGGVVADSNGSYEYNEARNKARAVLNAIAAAETLAAPGANRSGC,seq_65470bb3fe1c4c40,nadph +fold5_WT_idx012897,test,O=C=O,MAPLCPSPWLPLLIPAPAPGLTVQLLLSLLLLVPVHPQRLPRMQEDSPLGGGSSGEDDPLGEEDLPSEEDSPREEDPPGEEDLPGEEDLPGEEDLPEVKPKSEEEGSLKLEDLPTVEAPGDPQEPQNNAHRDKEGDDQSHWRYGGDPPWPRVSPACAGRFQSPVDIRPQLAAFCPALRPLELLGFQLPPLPELRLRNNGHSVQLTLPPGLEMALGPGREYRALQLHLHWGAAGRPGSEHTVEGHRFPAEIHVVHLSTAFARVDEALGRPGGLAVLAAFLEEGPEENSAYEQLLSRLEEIAEEGSETQVPGLDISALLPSDFSRYFQYEGSLTTPPCAQGVIWTVFNQTVMLSAKQLHTLSDTLWGPGDSRLQLNFRATQPLNGRVIEASFPAGVDSSPRAAEPVQLNSCLAAGDILALVFGLLFAVTSVAFLVQMRRQHRRGTKGGVSYRPAEVAETGA,seq_9615a726f6c2d0b6,4-nitrotoluene +fold5_WT_idx012907,test,O=C1C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]1O,MKKILIINGPNLNLLGTREKEVYGTETLDDIAKKVAEEAAKLNVNIEFFQSNHEGDIIDKIHAARGNTDAIIINPGAYTHYSIAIRDAIKAVEIPTIEIHLSNIHAREEFRSHSVIAPVCVGQICGFGSNSYILGLNAAALL,seq_9a4ba9ec8e0d4ff7,methyl red +fold5_WT_idx012912,test,O=C1C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]1O,MADKLHILLLNGPNLNMLGTREPDKYGTLTLTEIVNRLNAEADALNVTLDHLQSNAEYALIDRIHQAKDTVDYILINPAAFTHTSVAIRDALLAVSIPFIEIHLSNVHAREPFRQHSYLSDIAAGVICGFGADGYSYALQTAVKRLSQSH,seq_6696062d6cd62ef6,nadh +fold5_WT_idx012914,test,O=C1C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]1O,MKPVIVKNVRIGEGNPKIVVPIVAPTAEDILAEATASQTLDCDLVEWRLDYYENVADFSDVCNLSQQVMERLGQKPLLLTFRTQKEGGEMAFSEENYFALYHELVKKGALDLLDIELFANPLAADTLIHEAKKAGIKIVLCNHDFQKTPSQEEIVARLRQMQMRQADICKIAVMPQDATDVLTLLSATNEMYTHYASVPIVTMSMGQLGMISRVTGQLFGSALTFGSAQQASAPGQLSVQVLRNYLKTFEQNK,seq_fdf21fc17d26f73d,nadph +fold5_WT_idx012921,test,O=C1C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]1O,MSELIVNVINGPNLGRLGRREPAVYGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEHVGT,seq_c720a6f6ffcfd1a1,nitrite +fold5_WT_idx012933,test,O=C1C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]1O,MAHLLLLHGPNLNLLGTREPEIYGRITLPQIDAALAERATAAGHGLSSLQSNAEHVLIERIHATPEDGTAFILINPGAFTHTSVALRDALLAVALPFVEIHLSNPYTREPFRHHSYLADKALGVVCGFGVDSYRIALEGVIARLGSDV,seq_3e286fbbe2ad389e,hydroxylamine +fold5_WT_idx012957,test,CC(=O)C=O,MTVQTSKNPQVDIAEDNAFFPSEYSLSQYTSPVSDLDGVDYPKPYRGKHKILVIAADERYLPTDNGKLFSTGNHPIETLLPLYHLHAAGFEFEVATISGLMTKFEYWAMPHKDEKVMPFFEQHKSLFRNPKKLADVVASLNADSEYAAIFVPGGHGALIGLPESQDVAAALQWAIKNDRFVISLCHGPAAFLALRHGDNPLNGYSICAFPDAADKQTPEIGYMPGHLTWYFGEELKKMGMNIINDDITGRVHKDRKLLTGDSPFAANALGKLAAQEMLAAYAG,seq_ae049fded6505986,"5,5'-dithio-bis(2-nitrobenzoic acid)" +fold5_WT_idx012968,test,CC=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MAQTFELELPEFEYLTYRVEDGMGIVTISRPQALNALNQDLLIELASVTEVITQDPEVKVAIFTGEGKAFVAGADIAQIASLQDVFAAREFAIMGQSVFNEIAALPVPSIAAINGYALGGGLELALACDLRVASRNAKLGLPEVGLGIIPGFGGTQRLPRLVGRGRALDLIFTGRHVPAEEALGLGLVNRVGEDALQTAKELAAAILKNGPVALALAKEAVGRGENLDLQEALEVEADLFGLACATQDMREGTRAFLEKRPAQFKGE,seq_08b5fa5ac2f566d2,hydrogen peroxide +fold5_WT_idx012997,test,c1ccc2[nH]ccc2c1,MFEKGSLIPYLTAGDPSVEKTLEFLLAVEEFAGLIELGIPFSDPMADGKTIQESHYRALRNGFKLDDTFRILREFRRHSSTPVILMTYYNPVFRTGVKKFLGEAKASGADGILVVDLPVSHAGEFLDAAKEEGLKTVFLAAPNTPDERLREIDKASTGFVYLISLYGTTGARDRLPETAFEFVRRARKICNNKLAVGFGVSRREQVEELLKAGADGVVVGSALIELISRSENPVEELRRKVAELSGYSRAL,seq_af89604217b3a083,glutathione +fold5_WT_idx013008,test,O=C([O-])C(=O)C[C@H](O)[C@@H](O)C(=O)[O-],MTPQDLKDVMSSGLLSFPVTDFDAQGNFNAKGYAARLEWLAPYGASALFAAGGTGEYFSLYGEEYGQIIKTAVDTCRGKVPIIAGAGGPTRTAIAHAQEAERLGAHGILLLPHYLTEAGQEGLIAHVEQVCKSVKFGVIVYNRDRTRFTPESLAILAERCPNLVGFKDGMGNIETMSSIFMKMGDRFAYLGGLPTAEVYAAAYKALGTPVYSSAVFNFIPRTAMAFYEAVRTDDMATQHKLLKEFFMPYLKIRNRVEGYGVSIIKAGAKLVGHDAGPVRAPLTDLKPAEMEELKVLIDKLGPQ,seq_e3bb4c946a89ceb1,ubiquinone-1 +fold5_WT_idx013013,test,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2[nH]1,MSQTRKKAIITGISGQDGAYLTKLLLDKGYEVTGTYRRTSSVNFWRIAELGVDTHPNLTLVEHDLTDAGSSLRLLERTQPDELYNLAAQSFVGVSFDQPATTAEVTGIGPLNLLEAIRVVSPKTRFYQASTSEMFGKVQAIPQTETTAFYPRSPYGVAKLYAHWMTVNYRESYGLFGSSGILFNHESPLRGREFVTRKITDTVAKIRLGKATKLELGNLDAKRDWGFALEYVEGMWRMLQADEPDTYVLATNRTETVRDFVRMAFAAAGYQIEWTGKGEQERGLDASTGNVLVEVNPKFYRPAEVDLLIGCADKAKSKLGWAPKTTLEQLCQMMVEADLTRNQHHDTF,seq_74387ebd7a5c26d2,sulfite +fold5_WT_idx013015,test,N[C@H](CCC(=O)O)C(=O)O,MTISFLLRSCLRSAVRSLPKAALIRNTSSMTEGLQPASVVVLPRSLAPAFESFCQGNRGPLPLLGQSEAVKTLPQLSAVSDIRTICPQLQKYKFGTCTGILTSLEEHSEQLKEMVTFIIDCSFSIEEALEQAGIPRRDLTGPSHAGAYKTTVPCATIAGFCCPLVVTMRPIPKDKLERLLQATHAIRGQQGQPIHIGDPGLLGIEALSKPDYGSYVECRPEDVPVFWPSPLTSLEAVISCKAPLAFASPPGCMVMVPKDTASSASCLTPEMVPEVHAISKDPLHYSIVSAPAAQKVRELESTIAVDPGNRGIGHLLLKDELLQAALSLSHARSVLVTTGFPTHFNHEPPEETDGPPGAIALAAFLQALGKETAMVVDQRALNLHMRIVEDAIRQGVLKTPIPILTYQGRSMEDARAFLCKDGDPKSPRFDHLVAIERAGRAADGNYYNARKMNIKHLVDPIDDIFLAAQKIPGISSTGVGDGGNELGMGKVKAAVKKHIRNGDVIACDVEADFAVIAGVSNWGGYALACALYILNSCQVHERYLRRATGPSRRAGEQSWIQALPSVAKEEKMLGILVENQVRSGVSGIVGMEVDGLPFHDVHAEMIRKLVGATTVHM,seq_7355da40c0d5607a,sulfite +fold5_WT_idx013016,test,O=C(O)C(=O)CC1(C(=O)O)C=CC(O)C=C1,MGNKKLMKMATRSSMSLPMCKSNLNTNFAIFNSDVTGYRRTFDSGRRCPQLHKFFTINCKLKHRHARGALGSGDHNTQNYNAQAFGLQRISQNENGDLEFTVRDSNTLPKPLSLSDQSLPVSQGSQLRVAYQGVPGAYSEAAAAKAYPNCEAVPCEQFETAFEAVELWLVDRAVLPIENSLGGSIHRNYDLLLRHRLHIVGEVQFAVHHCLLGVRGVKREELHRVLSHPQALAQCEHTLSKLGVIREAVDDTAGAAQFVALNKLRDTGAVASARAAEIYDLDILAKDIQDDCDNVTRFLMLAREPIIPRVDRPFKTSIVFTLEEGPGVLFKALAVFAMRDINLTKIESRPQRKRPLRVTDDSSNGSAKYFDYLFYVDFEASMADAQAQNALGHLQEFATFIRVLGSYPMDVSPSD,seq_6b5411e27a28424e,chlorate +fold5_WT_idx013090,test,N[C@@H](CCOP(=O)(O)O)C(=O)O,MTVPPTATHQPWPGVIAAYRDRLPVGDDWTPVTLLEGGTPLIAATNLSKQTGCTIHLKVEGLNPTGSFKDRGMTMAVTDALAHGQRAVLCASTGNTSASAAAYAARAGITCAVLIPQGKIAMGKLAQAVMHGAKIIQIDGNFDDCLELARKMAADFPTISLVNSVNPVRIEGQKTAAFEIVDVLGTAPDVHALPVGNAGNITAYWKGYTEYHQLGLIDKLPRMLGTQAAGAAPLVLGEPVSHPETIATAIRIGSPASWTSAVEAQQQSKGRFLAASDEEILAAYHLVARVEGVFVEPASAASIAGLLKAIDDGWVARGSTVVCTVTGNGLKDPDTALKDMPSVSPVPVDPVAVVEKLGLA,seq_feb1101881f3ebd2,"dtdp-3-amino-3,4,6-trideoxy-alpha-d-glucose" +fold5_WT_idx013120,test,CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O,MTDPAVTPLAFSIPQLYCPFPTAIHPEVDTLTRAGMDFMTHHGFCNTEADRLVVANIDAGAIVARWYPNPDFPVDRLQMVTDFLYLYFLIDDLRFEVINSDTGLAGPIALFAQHLDLWEYPQAHRREELDLFHQAIHDLASRMAELTTPTKAARMRRSINGWFLALLREIALFNDDHAVMAEEYLPIRVVTVASRLMIDVNGFICPAEVPGDEWYSLKVQAAAEAAMSVCLYDNELYSAGKEQWLKSRATAHDRRPRNLVALIQAQTGGSTEHALQEVAEYRNRTVCLYLNLRSQLEKTASPALLAYLSVLDGVISGNLDAHATSSRYHNPDGHHPHAIAFTPLRTTDECSARAHTPIAPPIAWWWEQLDQ,seq_62db1e23f4a61396,(r)-reticuline +fold5_WT_idx013125,test,O=C(CO)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MPSTGSTPILAHDVKSPHRGSLALDGGKTGYRVTVHREDRYEIIIGRGTLARLGELLRPVMAANEADSAVIITDNHVGPLYAELVTKRISATGAPVQCIVIPAGEPSKSIAQAHRLWDELRSRSVRRRTFLVALGGGVLCDLVGFVATTYLRGIPYVNVATSLMGQVDGAIGGKVGVDHSTGKNLIGGFYHPDLVVIDPSCLATLPLAEVINGLAEAVKVALIGTPGLFEQLERLPMSTAWPLDQAAPERLIEGLGPIIPAAIGKKLELLAPDPFEQDLRRLLNLGHSVGHGLEAATHFVRYRHGEAVAIGTATVTAISTGLGLTSVDTLRRILRLLQKLRLPVTVPDDLREVVWQHLETARLVRNGRLLLVMPTAIDHSVIIDDITRGQYDAACQLVAQEAPACG,seq_21201eb71a9bb466,s-adenosyl-l-methionine +fold5_WT_idx013291,test,N[C@@H](CCSC[C@H](N)C(=O)O)C(=O)O,MPIKRLDTVVVNTGSQNDQHSASVPPVYLSTTFKVDLNNEDAQNYDYSRSGNPTRSVLQHQIGKLYRVPQENVLAVSSGMTTLDVILRGLVLLNGTDNHTPTIIAGDDLYGGTQRLLNFFKQQSHAVSVHVDTSDFEKFKTVFQSLDKVDCVLLESPTNPLCKVVDIPRILRFVKCISPDTTVVVDNTMMSGLNCNPLQLNPGCDVVYESATKYLNGHHDLMGGVIISKTPEIASKLYFVINSTGAGLSPMDSWLLVRGLKTLGVRLYQQQRNAMILAHWLENSCGFKPTRTNKATKTRFVGLRSNPDFKLHKSFNNGPGAVLSFETGSFEHSKRLVSSKKLSIWAVTVSFGCVNSLLSMPCKMSHASIDPELRKERDFPEDLVRLCCGIENIVDLKKDLLAAMVDADIIEVRENGKYLFNKLNKNLAVNTTIDDLHKPLSIYEEFYNQDLIRKDSELNIKSSKL,seq_2d656cc06092eaaa,salicoyl-coa +fold5_WT_idx013322,test,C[N+](C)(C)[C@@H](Cc1cnc(S(=O)C[C@H](N)C(=O)O)[nH]1)C(=O)O,MMLAQQWRDARPKVAGLHLDSGACSRQSFAVIDATTAHARHEAEVGGYVAAEAATPALDAGRAAVASLIGFAASDVVYTSGSNHAIDLLLSSWPGKRTLACLPGEYGPNLSAMAANGFQVRALPVDDDGRVLVDEASHELSAHPVALVHLTALASHRGIAQPAAELVEACHNAGIPVVIDAAQALGHLDCNVGADAVYSSSRKWLAGPRGVGVLAVRPELAERLQPRIPPSDWPIPMSVLEKLELGEHNAAARVGFSVAVGEHLAAGPTAVRERLAEVGRLSRQVLAEVDGWRVVEPVDQPTAITTLESTDGADPASVRSWLIAERGIVTTACELARAPFEMRTPVLRISPHVDVTVDELEQFAAALREAP,seq_310012b2d8d7142b,cinnamyl alcohol +fold5_WT_idx013336,test,N[C@@H](CS)C(=O)O,MGQACEKQTDVRASALELIGNTPLVALDRLYTGPGRLLAKCEFMNPGGSIKDRASYHMIQKARLRGELKPGDLVIEATSGNQGCGLAVACSVLGHPLTLTMSKGNTVQRAIHMEALGAKCIRVPQVEGTYGNVTNADLMAAKDKAISMQKETGAFFVKQFLNEDNIEAHYTSTGPEIWHQTAGRVNAFVTAVGTSGTFMGVSKFLKKQNPKIQCYVVEPDGCEPIKGKPITKASNTLQGSSYGVVPDLFKYDVMNDTITVTDEEAEEYMHLIGKKEGLYVGYTSGANVCAAVKLLKSGKLPKNAWVVTILFDTGLKYTPVPESLM,seq_1253842f5afc87d8,coumaroyl-coa +fold5_WT_idx013341,test,S,MGQACEKQTDVRASALELIGNTPLVALDRLYTGPGRLLAKCEFMNPGGSIKDRASYHMIQKARLRGELKPGDLVIEATSGNQGCGLAVACSVLGHPLTLTMSKGNTVQRAIHMEALGAKCIRVPQVEGTYGNVTNADLMAAKDKAISMQKETGAFFVKQFLNEDNIEAHYTSTGPEIWHQTAGRVNAFVTAVGTSGTFMGVSKFLKKQNPKIQCYVVEPDGCEPIKGKPITKASNTLQGSSYGVVPDLFKYDVMNDTITVTDEEAEEYMHLIGKKEGLYVGYTSGANVCAAVKLLKSGKLPKNAWVVTILFDTGLKYTPVPESLM,seq_1253842f5afc87d8,peonidin 3-o-beta-d-glucoside +fold5_WT_idx013453,test,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,MGVPLKKNKLNYSDLNNAFESELHAIADWWVDNTVDEIHGGFVGEMSVDNKVNATADKGIILNTRILWFFSEAALFTGNKRYAQMAERAYYYIVDHFLDTEHGGVFWALDYRGNVVNNRKQVYAQAFAIYGLSAYYRLTKQADVLAQAHAIFELTEANAQDENHQGYLEAFSNTWGRLDDMRLSEKDLNSPKSMNTHLHILEAYTALHIAAPSPKVSAAIKHCLELFDRYIINKANWHLRMFQDMDWEDVSASYSYGHDIECSWLMWEAVESLESEELHAHYKPAVIALAETCLEQGIGRYNEVLDAYNFETQTLVDERVWWVQAEALVGFLNAYHLAGEQRYLDAALNVWEFINSYQKDSVGGEWHWLSRLDLPHTGDCKMGPWKAPYHNGRAMMESIKLVQRIFGNNE,seq_8a0c6214ed554854,isoniazid +fold5_WT_idx013475,test,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O,MGVPLKKNKLNYSDLNNAFESELHAIADWWVDNTVDEIHGGFVGEMSVDNKVNATADKGIILNTRILWFFSEAALFTGNKRYAQMAERAYYYIVDHFLDTEHGGVFWALDYRGNVVNNRKQVYAQAFAIYGLSAYYRLTKQADVLAQAHAIFELTEANAQDENHQGYLEAFSNTWGRLDDMRLSEKDLNSPKSMNTHLHILEAYTALHIAAPSPKVSAAIKHCLELFDRYIINKANWHLRMFQDMDWEDVSASYSYGHDIECSWLMWEAVESLESEELHAHYKPAVIALAETCLEQGIGRYNEVLDAYNFETQTLVDERVWWVQAEALVGFLNAYHLAGEQRYLDAALNVWEFINSYQKDSVGGEWHWLSRLDLPHTGDCKMGPWKAPYHNGRAMMESIKLVQRIFGNNE,seq_8a0c6214ed554854,lauroyl-coa +fold5_WT_idx013536,test,O=C(O)[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,MPSIEDELFPSTPGKFKIDRSNRQLHRCFASTSTMFLWALFLIALTASYLSFQSFVDSGSRYLTASWGGIQWEKQVRTSAQIHRSGGISVLVTGATGFVGSHVSLALRKRGDGVVGLDNFNNYYDPSLKRARRSLLSSRGIFVVEGDLNDAKLLAKLFDVVAFTHVMHLAAQAGVRYALENPQSYVHSNIAGLVNLLEICKAANPQPAIVWASSSSVYGLNEKVPFSESDRTDQPASLYAATKKAGEEITHTYNHIYGLAITGLRFFTVYGPWGRPDMAYFSFTRNILQGKPITIYRGKNRVDLARDFTYIDDIVKGCLGSLDSSGKSTGSGGKKRGAAPYRIFNLGNTSPVTVPILVDILEKHLKVKAKRNFVEMPGNGDVPFTHANISSARNEFGYKPTTDLETGLKKFVRWYLSYYGYNTKAKLVH,seq_47463a208dc05f69,ribostamycin +fold5_WT_idx013538,test,O=C(O)[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,MRVLEEDLFPSTPGKVKIERAGAMNRQLHRCFASTSTMFLWALFLVAMTASYLSFQSFVDTSSKYFAASWGGLHWERQIRASAVPRRPPGSAAGAGMSVLVTGAAGFVGTHCSLALRRRGDGVVGVDNFNAYYDPSLKKARRALLASHGVFVVEGDINDGRLLAKLFDVVPFTHVLHLAAQAGVRYAMENPASYVHSNVAGLVTLLEACKDADPQPAIVWASSSSVYGLNDKVPFSERDRTDQPASLYAATKKAGEEITHTYNHIYGLSITGLRFFTVYGPWGRPDMAYFSFTRNILQGKPITVYRGKDHVDLARDFTYIDDIVKGCLASLETAGKSTGTGGKKRGPAPYRIFNLGNTSPVTVPNLVSILEKHLRVKAKKNVVEMPGNGDVPFTHANISLAREQLGYKPTTNLDVGLKKFVKWYLSYYGYTRGGSKNSRQ,seq_115f115d5e62e872,sisomicin +fold5_WT_idx013620,test,OC1OC[C@H](O)[C@H](O)[C@H]1O,MTKLSFIEQGLRVLDIERQALFDIKQYVDDNFHQACQLMYDCSGRIIIIGMGKSGHIGHKIAATLASTGSPAFFVHPGEASHGDLGMITKNDVVMLISNSGETSEVLNIIPVLKRLGAKIISMTGNTQSTMATLANVHVCIKVEKEACSLGLAPTASTTATLAMGDAMAVALLEARGFTADDFALSHPGGSLGKRLLLTLKDVMHSGVNTPIITTSQTIKDALIEMTAKGLGMTAIVDDNQQLAGLFTDGDLRRILEQRVDIHTTSIDAVMTKSCTTATQDMLAAQALNIMEHKRINGLIIINEHNQPIGALNMQDLLKAGVL,seq_c37133e5f08d79e1,l-gln-l-glu +fold5_WT_idx013662,test,O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,MSYQVKEVPTKPFDGQKPGTSGLRKRVKVFQQEHYTENFIQAIFDSIEPSGKTIVIGGDGRYFSPETVQTILKIGSANGVAKFIIGQDAILSTPAASNIIRKYKADGGILLTASHNPGGPNADFGIKYNMSNGGPAPEGVTNTIYEKTKTISTYRVIELAPIDLSKKGFFTYGPTNVEIIDSVSDYVQLLQSIFDFPLIKNFLQSHANDFKVLFDGMHGVTGPYGRAILVDALGLPASSVQNAVPLPDFGGGHPDPNLTYAHDLVARVEKENIQFGAASDGDGDRNMIYGKGAFVTPSDSVAIIADWAAEAIPYFKKGGVKGLARSMPTSAQIDYVAKKKGLECHVVPTGWKFFGNLMDAGRLSICGEESFGTGSDHIREKDGVWAVVAWLNILAYANQQTPNELVGIKELLSKHYAVYGRSFFSRYDYEEVSSEGAQKLVDALNQHIAAGSLAKTTHKSKSTGQEFSISGVSNFDYTDPIDHSVSKNQGQIISFADGSRVVFRLSGTGSQGATVRLYVERYVSADKGAAELNKDTQEGLKGLIEVALEISRLREFLDREKPTVIT,seq_f9e5cf0de3568843,oxaloacetate +fold5_WT_idx013674,test,O=P(O)(O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H]1O,MRVVLIVLDSVGIGEMPDAHLYGDEGSNTIVNTAKAVSGLHLPNMAKLGLGNLDDIPGVEPVKPAEGIYGKMMEKSPGKDTTTGHWEIAGVILKKPFDLFPEGFPKELIEEFERRTGRKVIGNKPASGTEIIKELGPIHEKTGALIVYTSADSVFQIAAKKEIVPLEELYRYCEIARELLNEMGYKVARVIARPFTGEWPNYVRTPERKDFSLEPEGKTLLDVLTENGIPVYGVGKIADIFAGRGVTENYKTKDNNDGIDKTISLMKEKNHDCLIFTNLVDFDTKYGHRNDPVSYAKALEEFDARLPEIMHNLNEDDVLFITADHGCDPTTPSTDHSREMVPLLGYGGRLKKDVYVGIRETFADLGQTIADIFGVPPLENGTSFKNLIWE,seq_57b7ba3f78976aef,glyoxylate +fold5_WT_idx013707,test,OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,MGVDPLWYKDAVIYQLHVRSFYDANDDGYGDFEGLRQKLPYLEALGVNTLWLMPFFQSPLRDDGYDISDYYQILPVHGSLEDFKRFLDEAHEMGLRVIVELVLNHTSIDHPWFQEARKPGSPMRDWYVWSDTPEKYKGVRVIFQDFETSNWTFDPVAGAYYWHRFYHHQPDLNWDNPEVEKAMQEVMFFWADLGVDGFRLDAIPYLYEREGTSCENLPETIAAVKRLRAALEKRYGPGKILLAEANMWPEETLPYFGEGDGVHMAYNFPLMPRIFMALRREDRRPIEAMLQETEGIPESAQWALFLRNHDELTLEKVTEEEREFLWEIYAPDPRFRINLGIRRRLMPLLGGDRRRYELLQALLLTLKGSPILYYGDEIGMGDNPFLGDRNGVRTPMQWYADRNAGFSRAPYHRLFLPPVSEGPYSYHFVNVEAQQDNPHSLLNFNRRLLALRKRYAQVFGQGTLTLLPVENRRILAYLRTYGEERLLVVANLSRYTQAFHLPLEAFQGLVPIELFSQNPFPPVTQPLYPMTLGPHGFTLFALALPETIRVSAPDWAEEVTPEMLPQVPMEEGLESLFVETMADERARAAFLKALVQWLGERSWLALKPQRGELYDALRFQKTSPLYLTLLQLEHHGRTLVFLPLAWDAEERESSGAFARTRPREGYLYELSQDAGFYALLLRRLKEGFQGRSLKAYYRGEHRGPVPEELTLLRPGLAAGDGVWLQLGLVQDGGLNRTLETLPRLDLPWILPPEGQLVWERGRERRVLALTGPLPEGKPQEAFALVQTLAAEGLARLRGQRLEEGGAGLLVEALRELESLARLLGVRLALLHQRLKQVEGEGEGVPLLGRGLGAFLEVSGELYLLALGPRGWGSPLEDLARMAYDLERAVELAWESLGEEEEGMSQAVGAFVVEALLGAYQDTVPEPLDLEAWPGVMASWAEVQLQREERSIRLRILRRWKERAR,seq_e0e3b03a7fe9651c,udp-glucuronic acid +fold5_WT_idx013709,test,OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,MGVDPLWYKDAVIYQLHVRSFYDANDDGYGDFEGLRQKLPYLEALGVNTLWLMPFFQSPLRDDGYDISDYYQILPVHGSLEDFKRFLDEAHEMGLRVIVELVLNHTSIDHPWFQEARKPGSPMRDWYVWSDTPEKYKGVRVIFQDFETSNWTFDPVAGAYYWHRFYHHQPDLNWDNPEVEKAMQEVMFFWADLGVDGFRLDAIPYLYEREGTSCENLPETIAAVKRLRAALEKRYGPGKILLAEANMWPEETLPYFGEGDGVHMAYNFPLMPRIFMALRREDRRPIEAMLQETEGIPESAQWALFLRNHDELTLEKVTEEEREFLWEIYAPDPRFRINLGIRRRLMPLLGGDRRRYELLQALLLTLKGSPILYYGDEIGMGDNPFLGDRNGVRTPMQWYADRNAGFSRAPYHRLFLPPVSEGPYSYHFVNVEAQQDNPHSLLNFNRRLLALRKRYAQVFGQGTLTLLPVENRRILAYLRTYGEERLLVVANLSRYTQAFHLPLEAFQGLVPIELFSQNPFPPVTQPLYPMTLGPHGFTLFALALPETIRVSAPDWAEEVTPEMLPQVPMEEGLESLFVETMADERARAAFLKALVQWLGERSWLALKPQRGELYDALRFQKTSPLYLTLLQLEHHGRTLVFLPLAWDAEERESSGAFARTRPREGYLYELSQDAGFYALLLRRLKEGFQGRSLKAYYRGEHRGPVPEELTLLRPGLAAGDGVWLQLGLVQDGGLNRTLETLPRLDLPWILPPEGQLVWERGRERRVLALTGPLPEGKPQEAFALVQTLAAEGLARLRGQRLEEGGAGLLVEALRELESLARLLGVRLALLHQRLKQVEGEGEGVPLLGRGLGAFLEVSGELYLLALGPRGWGSPLEDLARMAYDLERAVELAWESLGEEEEGMSQAVGAFVVEALLGAYQDTVPEPLDLEAWPGVMASWAEVQLQREERSIRLRILRRWKERAR,seq_e0e3b03a7fe9651c,gallate +fold5_WT_idx013778,test,N[C@@H](Cc1ccc(O)cc1)C(=O)O,MGDAPSPEEKLHLITRNLQEVLGEEKLKEILKERELKVYWGTATTGKPHVAYFVPMSKIADFLKAGCEVTILFADLHAYLDNMKAPWELLELRTSYYENVIKAMLESIGVPLEKLKFIKGTDYQLSKEYTLDVYRLSSVVTQHDAKKAGAEVVKQVEHPLLSGLLYPGLQALDEEYLKVDAQFGGVDQRKIFTFAEKYLPALGYSKRVHLMNPMVPGLTGSKMSSSEEESKIDLLDRKEDVKKKLKKAFCEPGNVENNGVLSFIKHVLFPLKSEFVILRDEKWGGNKTYTVYLELEKDFAAEVVHPGDLKNSVEVALNKLLDPIREKFNTPALKKLASAAYPDPPKQKPTAKGPAKNSEPEEIIPSRLDIRVGKIVSVEKHPDADSLYVEKIDVGEAEPRTVVSGLVQFVPKEELQDRLVVVLCNLKPQKMRGVDSQGMLLCASIEGVSRQVEPLDPPEGSAPGERVFVKGYEKGQPDEELKPKKKVFEKLQADFRISEECIAQWKQTNFMTKLGCISCKSLKGGNIS,seq_f7987482f32a1c7d,d-glycerate +fold5_WT_idx014100,test,O=C([O-])CCC(=O)[O-],MNKGENMNLEMWVQNISATFPWYAQLLRDKQADLSRLESLPLITEELLTQHYYHAENSFPGEHHSYLTSGTTSGKRKRIFYSDNDQRIYLQQRMDIIRDFCGEGHTRACADLGTGHAAATAGEIFQAMGCDVELIDFTRPIEQHIEVLNRFKPDIFFTMPMILDSLIATGKLDFQPKRIILLGDVASLNWQNKVADYFHIQPAQVLDLFGSIEIGSIAFYNHAQKRYQFDSYVRPEVVPVQSLYPGAKYGGDGGILLLTSFAREYFPAVRFVTNDLIEGFAQENVGGRTVYTYQRCLGRFAGEFKHGEKINLSDISDALANNLPYHKYDLADHEGGLVIRIAAKSIPTEVIEAIKHDLLARNPDIAQMISSGLVGDIRIQCVDAQEITGNVSKRRY,seq_eca1c04dec5145d0,5-phospho-alpha-d-ribose 1-diphosphate +fold5_WT_idx014149,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MGKRMVVVGGVAGGASAAAKAKRENPELEVVVYEKSGWVSYGACGLPYVLSGEIPRLERLVARTPEEFRKQGVLVHTRHEVVDVDYELRTLTVHDHAEGRTFQDRFDHLVLATGARPSLPPIPGTEQEGVYTLRTMEDGERLLKALPQARRAAILGAGYIGLEAAEAFRKRGLQVTLLEAKDRPLPHWDPEVGALLKEELERHGVEVWTGVKVEAFRGMGRVEAVETSEGVVPADLVLLATGIRPNTELAQAMGVALGPTGAIATDERMRTNLEGVYAAGDVAESFHRVLKRPYWLPLGDVANKHGRTAGSVIAGREARFLGVVGTAIFKAFDLAVATTGLSLEGALKEGFWAKKVFIQSRDGAHYYPGSGPLWVELVYEEGTGRLLGGAVVARGHGALRIDVLAALLHREGSVEDLLALDLAYAPPFSPVWDPLLIAAQQAR,seq_c8986629b32ebfaf,"5,10-dihydrophenazine 1-carboxylate" +fold5_WT_idx014150,test,COC1=C(OC)C(=O)C(CC=C(C)C)=C(C)C1=O,MLVKFRKCGQANIFRSISNVRKIYNVAKNNLKNNKDIERKEKIIILGSGWGGFNFLLNIDFKKYDVTLISPRNYFTFTPLLPCLCSGTLSVNVCTESIRNFLRKKNGYCGNYLQLECTDVFYEDKYINCIDIENNKVKLFYDYLIIAVGAKTNTFNINGVDKYAYFVKDIDDALKIRKKFLDILEKCTLPNISNEEKKKMLHVAVVGGGPTGVEVTAEFADFINKEVKINYKDIFNFISISIIEGGNNLLPTFTQNISDFTKENFHNLNINVLTNYYVIDVDKHSFHIQSSLNKNEKKKLSYGLLIWASGLAQTTLIQKFLKTIPVQANNAILKVDEKLRVIGIPSNNIYAIGDCKKIQPKLLHEHTNEIIKILTGNKLTSEALKLKQSELTKTFPQLSISKWDYEKNKKGEMTPQQFHDYLFEIDKNYKSPTPTAQNAKQEAYYLSNVFNNFIHTNQKFNIPSFIEKWKGSLAYIGNHQVVADLPYYELKGGRFSSTFWKVVYIQLLLSWKSRFHFFIDFIKTKWYGRPFIK,seq_64d6632bec2db094,l-tryptophan +fold5_WT_idx014157,test,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,MVKDTYISSASKTPPMERTVRVTGMTCAMCVKSIETAVGSLEGVEEVRVNLATETAFIRFDEKRIDFETIKRVIEDLGYGVVDEQAAVSAEVEHLSRMKRKLYVAAFAGVLLLFLAHFISLPYEDFVQLLIALPAIFYSGSSIFKAAFSALRRRTLNMDVMYSMGVGAAFLASVLSTAGVLPREYSFYETSVLLLAFLLLGRTLEARAKSRTGEAIKKLVGLQAKTAVVIRDGKEIAVPVEEVAVGDIVIVRPGEKIPVDGVVVEGESYVDESMISGEPVPVLKSKGDEVFGATINNTGVLKIRATRVGGETLLAQIVKLVEDAMGSKPPIQRLADKVVAYFIPTVLLVAISAFIYWYFIAHAPLLFAFTTLIAVLVVACPCAFGLATPTALTVGMGKGAELGILIKNADALEVAEKVTAVIFDKTGTLTKGKPEVTDLVPLNGDERELLRLAAIAERRSEHPIAEAIVKKALEHGIELGEPEKVEVIAGEGVVADGILVGNKRLMEDFGVAVSNEVELALEKLEREAKTAVIVARNGRVEGIIAVSDTLKESAKPAVQELKRMGIKVGMITGDNWRSAEAISRELNLDLVIAEVLPHQKSEEVKKLQAKEVVAFVGDGINDAPALAQADLGIAVGSGSDVAVESGDIVLIRDDLRDVVAAIQLSRKTMSKIKQNIFWALIYNVILIPAAAGLLYPIFGVVFRPEFAGLAMAMSSVSVVANSLLLRNYVPPIRRGGDSVEKIVLELSGLSCHHCVARVKKALEEAGAKVEKVDLNEAVVAGNKEDVDKYIKAVEAAGYQAKLRS,seq_82fea28e76bd9f1a,validamine 7-phosphate +fold5_WT_idx014158,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MVKDTYISSASKTPPMERTVRVTGMTCAMCVKSIETAVGSLEGVEEVRVNLATETAFIRFDEKRIDFETIKRVIEDLGYGVVDEQAAVSAEVEHLSRMKRKLYVAAFAGVLLLFLAHFISLPYEDFVQLLIALPAIFYSGSSIFKAAFSALRRRTLNMDVMYSMGVGAAFLASVLSTAGVLPREYSFYETSVLLLAFLLLGRTLEARAKSRTGEAIKKLVGLQAKTAVVIRDGKEIAVPVEEVAVGDIVIVRPGEKIPVDGVVVEGESYVDESMISGEPVPVLKSKGDEVFGATINNTGVLKIRATRVGGETLLAQIVKLVEDAMGSKPPIQRLADKVVAYFIPTVLLVAISAFIYWYFIAHAPLLFAFTTLIAVLVVACPCAFGLATPTALTVGMGKGAELGILIKNADALEVAEKVTAVIFDKTGTLTKGKPEVTDLVPLNGDERELLRLAAIAERRSEHPIAEAIVKKALEHGIELGEPEKVEVIAGEGVVADGILVGNKRLMEDFGVAVSNEVELALEKLEREAKTAVIVARNGRVEGIIAVSDTLKESAKPAVQELKRMGIKVGMITGDNWRSAEAISRELNLDLVIAEVLPHQKSEEVKKLQAKEVVAFVGDGINDAPALAQADLGIAVGSGSDVAVESGDIVLIRDDLRDVVAAIQLSRKTMSKIKQNIFWALIYNVILIPAAAGLLYPIFGVVFRPEFAGLAMAMSSVSVVANSLLLRNYVPPIRRGGDSVEKIVLELSGLSCHHCVARVKKALEEAGAKVEKVDLNEAVVAGNKEDVDKYIKAVEAAGYQAKLRS,seq_82fea28e76bd9f1a,"2-methyl-1-(2,4,6-trihydroxyphenyl)propan-1-one" diff --git a/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold5_seqid_leq_90/catpred_input_input_output.csv b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold5_seqid_leq_90/catpred_input_input_output.csv new file mode 100644 index 00000000..90776919 --- /dev/null +++ b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold5_seqid_leq_90/catpred_input_input_output.csv @@ -0,0 +1,275 @@ +pair_id,split,SMILES,sequence,pdbpath,substrate_name,log10kcat_max,log10kcat_max_mve_uncal_var,log10kcat_max_model_0,log10kcat_max_model_1,log10kcat_max_model_2,log10kcat_max_model_3,log10kcat_max_model_4,log10kcat_max_model_5,log10kcat_max_model_6,log10kcat_max_model_7,log10kcat_max_model_8,log10kcat_max_model_9 +fold5_WT_idx000351,test,CC(C)=CCC/C(C)=C/CO,MAKSPETEHPVKALGWAATDNSGTFSPFNFSRRATGERDVQFRVLYCGVCHSDLHMVKNEWGVTHYPIVPGHEIVGIVTEVGSKVEKVKIGDKVGVGVLVGSCRQCDQCSNDLENYCYKQILTYGAPYLDGTIARGGYSDIMVADEHFIIRWPENFPLDAGAPLLCAGITTYSPLKYFGLDKPGLRVGVNGLGGLGHVAVKFAKAFGTKVTVISTSLSKKEEAMQHLGVDEFVVSTDPQQMQAAVGTLDGIIDTVSAPHPIVPLLSLLKPHGKLIVVGLPDKPLQLPVFPLIQGRRTIAGSGIGGLKETQEMIDFAAKNNIVADVEVIPIDYINTAMDRLLKSDVKYRFVIDVEKSLKPQ,seq_ca0172fc923b8fef,nad+,-0.5407765878361662,1.3086415136911425,1.1858954809396196,-0.4956950689163969,-0.9717196047317399,-0.6102811138534393,-0.4302121286888475,-0.4902283274065907,0.8894142170361538,-3.012474649082998,-1.219219725024164,-0.25324495863325824 +fold5_WT_idx000353,test,OC/C=C/c1ccccc1,MAKSPETEHPVKALGWAATDNSGTFSPFNFSRRATGERDVQFRVLYCGVCHSDLHMVKNEWGVTHYPIVPGHEIVGIVTEVGSKVEKVKIGDKVGVGVLVGSCRQCDQCSNDLENYCYKQILTYGAPYLDGTIARGGYSDIMVADEHFIIRWPENFPLDAGAPLLCAGITTYSPLKYFGLDKPGLRVGVNGLGGLGHVAVKFAKAFGTKVTVISTSLSKKEEAMQHLGVDEFVVSTDPQQMQAAVGTLDGIIDTVSAPHPIVPLLSLLKPHGKLIVVGLPDKPLQLPVFPLIQGRRTIAGSGIGGLKETQEMIDFAAKNNIVADVEVIPIDYINTAMDRLLKSDVKYRFVIDVEKSLKPQ,seq_ca0172fc923b8fef,nad+,-0.4903705880036716,0.7243579305807848,0.08471483972230298,-0.13382711583779894,-0.7077419805839057,-0.22190555629104247,-0.9464408111522192,-0.6458239346697555,0.5926971616756813,-2.2286876342422635,-0.15097367764165692,-0.5457171710160583 +fold5_WT_idx000442,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MPNKITKEALTFDDVSLIPRKSSVLPSEVSLKTQLTKNISLNIPFLSSAMDTVTESQMAIAIAKEGGIGIIHKNMSIEAQRKEIEKVKTYKFQKTINTNGDTNEQKPEIFTAKQHLEKSDAYKNAEHKEDFPNACKDLNNKLRVGAAVSIDIDTIERVEELVKAHVDILVIDSAHGHSTRIIELIKKIKTKYPNLDLIAGNIVTKEAALDLISVGADCLKVGIGPGSICTTRIVAGVGVPQITAICDVYEACNNTNICIIADGGIRFSGDVVKAIAAGADSVMIGNLFAGTKESPSEEIIYNGKKFKSYVGMGSISAMKRGSKSRYFQLENNEPKKLVPEGIEGMVPYSGKLKDILTQLKGGLMSGMGYLGAATISDLKINSKFVKISHSSLKESHPHDVFSIT,seq_d7bc794e5ba5658a,benzyl alcohol,0.27247161102537376,0.07059997373620407,0.6496099042176539,0.49498068636375014,0.3331437540762089,0.33739496240377,0.3839551098327624,0.24638716804006844,0.03955148875949299,0.3660336164092618,-0.18540315897901805,0.05906257912978652 +fold5_WT_idx000549,test,O=C([O-])C(=O)[C@@H](O)[C@H](O)[C@H](O)CO,MKPSVILYKALPDDLLQRLQEHFTVHQVANLSPQTVEQNAAIFAEAEGLLGSNENVNAALLEKMPKLRATSTISVGYDNFDVDALTARKILLMHTPTVLTETVADTLMALVLSTARRVVEVAERVKAGEWTASIGPDWYGTDVHHKTLGIVGMGRIGMALAQRAHFGFNMPILYNARRHHKEAEERFNARYCDLDTLLQESDFVCLILPLTDETHHLFGAEQFAKMKSSAIFINAGRGPVVDENALIAALQKGEIHAAGLDVFEQEPLSVDSPLLSMANVVAVPHIGSATHETRYGMAACAVDNLIDALQGKVEKNCVNPHVAD,seq_faf1d72315934efb,nadp+,0.9359598186460648,0.46967892195808525,0.7763996551498347,0.5446720389156838,1.2566228975884817,-0.5424969007239725,1.4007494870433588,1.8419871370709542,1.3101428589105277,0.499582486228145,0.9509955831840277,1.320942943093607 +fold5_WT_idx000633,test,O=C(O)C(=O)Cc1ccccc1,MKIFAYGIRDDEKPSLEEWKAANPEIEVDYTQELLTPETAKLAEGSDSAVVYQQLDYTRETLTALANVGVTNLSLRNVGTDNIDFDAAREFNFNISNVPVYSPNAIAEHSMLQLSRLLRRTKALDAKIAKRDLRWAPTTGREMRMQTVGVIGTGHIGRVAINILKGFGAKVIAYDKYPNAELQAEGLYVDTLDELYAQADAISLYVPGVPENHHLINADAIAKMKDGVVIMNAARGNLMDIDAIIDGLNSGKISDFGMDVYENEVACSMKIGLVKNSPDAKIADLIARENVMITPHTAFYTTKAVLEMVHQSFDAAVAFAKGEKPAIAVEY,seq_1aa5e315b8e74970,d-erythrose,1.7536845094919264,0.2677716433674946,1.649402332417174,1.2489403678365902,1.5975505900589044,1.6734665874003698,2.2697860913341046,2.3837553935420956,1.7602990603422135,2.148826540903905,1.7750082898902848,1.0298098411936238 +fold5_MD_idx000641,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSVGKPLPHDSARAHVTGQARYLDDLPCPANTLHLAFGLSTEASAAITGLDLEPVRESPGVIAVFTAADLPHDNDASPAPSPEPVLATGEVHFVGQPIFLVAATSHRAARIAARKARITYAPRPAILTLDQALAADSRFEGGPVIWARGDVETALAGAAHLAEGCFEIGGQEHFYLEGQAALALPAEGGVVIHCSSQHPSEIQHKVAHALGLAFHDVRVEMRRMGGGFGGKASQGNHLAIACAVAARATGRPCKMRYDRDDDMVITGKRHDFRIRYRIGADASGKLLGADFVHLARCGWSADLSLPVCDRAMLHADGSYFVPALRIESHRLRTNTQSNTAFRGFGGPQGALGMERAIEHLARGMGRDPAELRALNFYDPPERGGLSAPPSPPEPIATKKTQTTHYGQEVADCVLGELVTRLQKSANFTTRRAEIAAWNSTNRTLARGIALSPVKFGISFTLTHLNQAGALVQIYTDGSVALNHGGTEMGQGLHAKMVQVAAAVLGIDPVQVRITATDTSKVPNTSATAASSGADMNGMAVKDACETLRGRLAGFVAAREGCAARDVIFDAGQVQASGKSWRFAEIVAAAYMARISLSATGFYATPKLSWDRLRGQGRPFLYFAYGAAITEVVIDRLTGENRILRTDILHDAGASLNPALDIGQIEGAYVQGAGWLTTEELVWDHCGRLMTHAPSTYKIPAFSDRPRIFNVALWDQPNREETIFRSKAVGEPPFLLGISAFLALHDACAACGPHWPDLQAPATPEAVLAAVRGAEGRA,seq_3e0cb9d363dd6077,d-threose,0.8990854614295213,0.2132247110833172,0.9115422183662691,0.4623954159687265,0.970547150093188,0.993554194432213,0.9076661429831201,1.4165872732349627,1.2619404512102732,1.020832795705108,0.596123858275483,0.4496651140258695 +fold5_WT_idx000739,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MAPKSSTRVPLSVKGPIDCPYEGKEMLNLPQFNRGTAFTAEERDLFNLVGNLPAALQTLQNQVDRAYDQYSSISTALGKNTFLMSLKVQNEVLYFKLLQDHLKEMFSIIYTPTESEAIEHYSRLFRRPEGCFLNINHPEYIERSLAAWGTEEDIDYIIVSDGEEILGIGDQGVGAIGISSAKAVLMTLCAGVHPSRCIPVALDVGTDNEQLLEDELYLGNRHNRVRGGRYDKFVDDFVQCVKKLYPRAVLHFEDFGLPNARRLLDTYRPRLACFNDDVQGTGAVTLAALSSAVRVAGIDFRDLRTVIFGAGTAGTGIADQLRDFLNTQGISKQQVIDHIWLVDKPGLLLKSMHDKLTSAQRPYAASDDRWKEIDTKSLSEIVKKVKPHVLIGCSTKPKAFNEAVLREMAKHVERPIVFPLSNPTRLHEATPAEIFKYTDGKALVATGSPFDPVDGKEIAENNNCFVYPGIGMGSILSRADRVTETMIAAVVKELASLAPSEKDPTGALLPDVADIRDISAKIATAVVLQALEEGTARVEEIEGIKVPRDRDHCLEWVKEQMWQPEYRPLRKV,seq_0b5a4625d97106ec,nad+,1.163049984549727,0.11388881608545254,0.946909614428807,1.0020513366738777,1.2138178093008105,1.5924573652913905,1.623088324082722,1.122735843692118,1.291615165368729,0.6958747839516178,1.1019152442024545,1.0400343585047438 +fold5_WT_idx000750,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MEKVTNSDLKSSVDGGVVDVYGEDSATIEHNITPWSLSVSSGYSLLRDPRYNKGLAFTEKERDTHYLRGLLPPVVLDQKLQEKRLLNNIRQYQFPLQKYMALTELQERNERLFYKLLIDNVEELLPIVYTPTVGEACQKFGSIFRRPQGLFISLKDKGKILDVLKNWPERNIQVIVVTDGERILGLGDLGCQGMGIPVGKLALYSALGGVRPSACLPVTIDVGTNNEKLLNDEFYIGLRQKRATGQEYSELLNEFMSAVKQNYGEKVLIQFEDFANHNAFELLAKYSDTHLVFNDDIQGTASVVLAGLVSAQKLTNSPLAEHTFLFLGAGEAGTGIAELIALYMSKQMNASVEESRKKIWLVDSKGLIVNSRKDSLQDFKKPWAHEHEPVKDLLGAIKAIKPTVLIGSSGVGRSFTKEVIEAMSSINERPLIMALSNPTTQSECTAEEAYTWSKGRAIFASGSPFDPVEYEGKVFVSTQANNAYIFPGFGLGLVISGAIRVHDDMLLAAAEALAGQVSKENYEKGMIYPSFSSIRKISAQIAANVATKAYELGLAGRLPRPKDIVKCAESSMYSPTYRLYR,seq_a4ec4d89491a9c46,l-altritol,1.4573207420839593,0.3198268900700776,0.9805230753157016,1.025415126550117,1.8313258722176724,1.551843548702874,1.498458652148777,2.047072146214977,0.9327995312092037,1.5597678622919409,1.4228966776655698,1.7231049285227624 +fold5_WT_idx000756,test,O=C=O,MEKVTNSDLKSSVDGGVVDVYGEDSATIEHNITPWSLSVSSGYSLLRDPRYNKGLAFTEKERDTHYLRGLLPPVVLDQKLQEKRLLNNIRQYQFPLQKYMALTELQERNERLFYKLLIDNVEELLPIVYTPTVGEACQKFGSIFRRPQGLFISLKDKGKILDVLKNWPERNIQVIVVTDGERILGLGDLGCQGMGIPVGKLALYSALGGVRPSACLPVTIDVGTNNEKLLNDEFYIGLRQKRATGQEYSELLNEFMSAVKQNYGEKVLIQFEDFANHNAFELLAKYSDTHLVFNDDIQGTASVVLAGLVSAQKLTNSPLAEHTFLFLGAGEAGTGIAELIALYMSKQMNASVEESRKKIWLVDSKGLIVNSRKDSLQDFKKPWAHEHEPVKDLLGAIKAIKPTVLIGSSGVGRSFTKEVIEAMSSINERPLIMALSNPTTQSECTAEEAYTWSKGRAIFASGSPFDPVEYEGKVFVSTQANNAYIFPGFGLGLVISGAIRVHDDMLLAAAEALAGQVSKENYEKGMIYPSFSSIRKISAQIAANVATKAYELGLAGRLPRPKDIVKCAESSMYSPTYRLYR,seq_a4ec4d89491a9c46,d-mannitol,1.9664478108302053,0.6334022440410303,0.9123629630998561,2.2053522403350723,1.6601408268671514,3.718669221069112,1.8968503861366814,1.8530499162601788,2.651142756599794,1.6415727531369968,1.5449862268888863,1.5803508179083214 +fold5_WT_idx000809,test,O=C(O)CC(C(=O)O)C(O)C(=O)O,MQYEKVKPPENGEKIRYENGKLIVPDNPIIPYFEGDGIGKDVVPAAIRVLDAAADKIGKEVVWFQVYAGEDAYKLYGNYLPDDTLNAIKEFRVALKGPLTTPVGGGYRSLNVTIRQVLDLYANVRPVYYLKGVPSPIKHPEKVNFVIFRENTEDVYAGIEWPRGSEEALKLIRFLKNEFGVTIREDSGIGIKPISEFATKRLVRMAIRYAIENNRKSVTLVHKGNIMKYTEGAFRDWGYEVAKQEFGEYCITEDELWDKYGGKQPEGKIVVKDRIADNMFQQILTRTDEYDVIALPNLNGDYLSDAAAALIGGLGIAPGSNIGDGIGVFEPVHGSAPKYAGQNKVNPTAEILTGALMFEYIGWKDASEMIKKAVEMTISSGIVTYDIHRHMGGTKVGTREFAEAVVENLQSL,seq_284554af144fd2b8,sepiapterin,2.5189323905663166,0.13791095687082944,2.406371879530704,2.3228890227798544,2.2119659383279324,2.1174390006031563,2.2368353603427416,2.7919610051793606,2.496658101809376,2.95523760058624,3.209670581493284,2.4402954150105125 +fold5_MD_idx000909,test,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MATIFSGGSVSPFLFHTNKGTSFTPKAPILHLKRSFSAKSVASVGTEPSLSPAVQTFWKWLQEEGVITAKTPVKASVVTEGLGLVALKDISRNDVILQVPKRLWINPDAVAASEIGRVCSELKPWLSVILFLIRERSREDSVWKHYFGILPQETDSTIYWSEEELQELQGSQLLKTTVSVKEYVKNECLKLEQEIILPNKRLFPDPVTLDDFFWAFGILRSRAFSRLRNENLVVVPMADLINHSAGVTTEDHAYEVKGAAGLFSWDYLFSLKSPLSVKAGQQVYIQYDLNKSNAELALDYGFIEPNENRHAYTLTLEISESDPFFDDKLDVAESNGFAQTAYFDIFYNRTLPPGLLPYLRLVALGGTDAFLLESLFRDTIWGHLELSVSRDNEELLCKAVREACKSALAGYHTTIEQDRELKEGNLDSRLAIAVGIREGEKMVLQQIDGIFEQKELELDQLEYYQERRLKDLGLCGENGDILGDLGKFF,seq_ecfd8d80f011f6af,nadph,-3.9465478930613687,0.2731594618099624,-3.9612833597860124,-3.943438101373287,-3.573073400779311,-4.133114786526003,-3.6009230000450954,-4.18624874905246,-4.129939272600321,-3.920658901128151,-3.712563678238366,-4.304235681084678 +fold5_WT_idx001001,test,CCCCO,MKKPLRTSLLMLCLATPLAALAAGVDEAAIRATEQAGGEWLSHGRTYAEQRFSPLKQIDASNVRSLGLAWYMDLDNTRGLEATPLFHDGVIYTSMSWSRVIAVDAASGKELWRYDPEVAKVKARTSCCDAVNRGVALWGDKVYVGTLDGRLIALDAKTGKAIWSQQTTDPAKPYSITGAPRVVKGKVIIGNGGAEYGVRGFVSAYDADTGKLAWRFYTVPGDPALPYEHPELREAAKTWQGDQYWKLGGGGTVWDSMAYDPELDLLYVGTGNGSPWNREVRSPGGGDNLYLSSILAIRPDTGKLAWHYQVTPGDSWDFTATQQITLAELNIDGKPRKVLMQAPKNGFFYVLDRTNGKLISAEKFGKVTWAEKVDLATGRPVEAPGVRYEKEPIVMWPSPFGAHNWHSMSFNPGTGLVYIPYQEVPGVYRNEGKDFVTRKAFNTAAGFADATDVPAAVVSGALLAWDPVKQKAAWKVPYPTHWNGGTLSTAGNLVFQGTAAGQMHAYSADKGEALWQFEAQSGIVAAPMTFELAGRQYVAIMAGWGGVATLTGGESMNLPGMKNRSRLLVFALDGKAQLPPPAPAPAKVERVPQPVTAAPEQVQAGKQLYGQFCSVCHGMGTISGGLIPDLRQSSDATREHFQQIVLQGALKPLGMPSFDDSLKPEEVEQIKLYVMSREYEDYMARHKAAP,seq_14e1d378e4acf30b,menadione,1.8233536444519054,0.04938607420933838,1.7187384974163582,1.7953164414169431,1.7793378715883494,1.829962692755589,1.8354279423865152,1.8796646376475719,2.061870689578673,1.7307732854252924,1.868617771833069,1.73382661447069 +fold5_WT_idx001048,test,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MELEKFVDPMPIMKTAIPKKTSKDGDYYEIEMKEFSQKLHRDLNPTRLWGYDGQFPGPTIEVMRGKPARIKWMNNLPDTHFLPIDRSIHHVAHEPEVRTVVHLHGSETTPASDGYPEAWFTKDFAEVGSFFEQETYEYPNDQRAATLWYHDHAMGITRLNVYAGLSGLYIIRDPREEQLNLPKGEFDIPLLIQDRSFNDDGSLFYPAQPANPAPNLPNPSVLPFFVGDTILVNGKVWPYLQVEPRKYRFRILNGSNSRSYQLALDSEAPFYQIASDGGLLRRTVSLQAFDIRPAERIEAIIDFSKFEGQTITLKNNASTDATADVMQFQVVLPLSGEDTSIIPQNLSYIPSLQQNDVKRIRNLKISGTTDEYGRPLLLLNNKLWSDPVEEKPCLGTTEIWSFVNVTNVPHPMHIHLVQFQLLDHRAFNVELYNENGQIELVGPTIPPKINERGWKDTITAPAGQITRVIARFAPFSGYYVWHCHILEHEDYDMMRPFVVIDPKTEKERR,seq_1913344358426518,menadiol,2.0589376606732404,0.2128756662412652,1.769325524318634,1.8480579900686265,2.079482817051728,2.2999754539769137,2.332195562151374,2.155767358205885,2.2572110442533746,2.0052792480181876,1.7984452595336764,2.0436363491540064 +fold5_WT_idx001070,test,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,GPSTDLVIGNKGFDGGIDSAILR,seq_83de11889cdd5a0d,nadph,1.7877375711393415,0.7888988564183816,0.8362214123201992,1.71318627124672,2.123994714236875,2.00759116298945,1.7028374058309401,1.7233266714536477,2.2397188638422834,2.176273133954866,1.4334532126214656,1.9207728628969676 +fold5_WT_idx001076,test,Oc1ccccc1O,MLAFDFFLQASAGSILPLQALAKADPLEVAEPVTAQILPEGEGTTAMLGFMGSTPGPELRARQGEQFDIDVQNRIEEGSAVHWHGARRDDNMDGVPVMTQDLIEPGDEKEYSFAAPDAATIWYHSHQGSAEQVARGTRGPLIVEMGPPDVDHGDLTVLPDWWIIHEDGVLSDEFTNMSGDAHRGYLGNFARASLSPVEEVAGDDRVRSRVINAATDRIFPLGRQGVDGTVVGLDGMTLVSPRQPSDLTLAPAQRADHIMDATSPDPVGFGLISRDGRYFLPAHDVFGSNTARWPFWIVPLLPNLADEPDAKGHVTLTMGTEDTPLHPLPQAGMMSANIWAFNFLEILPDAPFHSPKRGETHRIQLYNDTGFPHGIHLHGHHFAADGADGSLGFLRDTTLVPAGEQRDLNCVFDNPGRWLVHCHMLGMALGGMDTWVPDAPL,seq_e8627e94f5bb13e2,5-amino-6-(5'-phosphoribosylamino)uracil,1.1769527878271677,0.1611505796693511,1.5651092859758147,0.8974323573744574,1.3017738908212344,1.4460987758439305,0.9485554101422069,0.8656720214062091,1.303472917083886,1.219704216339601,0.8361810569964913,1.385527946287846 +fold5_WT_idx001177,test,OO,MADSRDPASDQMQHWKEQRAAQKADVLTTGAGNPVGDKLNVITVGPRGPLLVQDVVFTDEMAHFDRERIPERVVHAKGAGAFGYFEVTHDITKYSKAKVFEHIGKKTPIAVRFSTVAGESGSADTVRDPRGFAVKFYTEDGNWDLVGNNTPIFFIRDPILFPSFIHSQKRNPQTHLKDPDMVWDFWSLRPESLHQVSFLFSDRGIPDGHRHMNGYGSHTFKLVNANGEAVYCKFHYKTDQGIKNLSVEDAARLSQEDPDYGIRDLFNAIATGKYPSWTFYIQVMTFNQAETFPFNPFDLTKVWPHKDYPLIPVGKLVLNRNPVNYFAEVEQIAFDPSNMPPGIEASPDKMLQGRLFAYPDTHRHRLGPNYLHIPVNCPYRARVANYQRDGPMCMQDNQGGAPNYYPNSFGAPEQQPSALEHSIQYSGEVRRFNTANDDNVTQVRAFYVNVLNEEQRKRLCENIAGHLKDAQIFIQKKAVKNFTEVHPDYGSHIQALLDKYNAEKPKNAIHTFVQSGSHLAAREKANL,seq_21674f408b82abdb,butanal,5.587275327071248,0.11770402712657457,5.465846769704568,5.547638730932663,5.228467754652221,5.693460940193415,5.448521480810869,5.646580536098152,5.776599570757319,5.696994107215962,5.671073606800797,5.6975697735465145 +fold5_WT_idx001219,test,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MSEFKGCPMGHGAAPQNGDGGDSGDTGNGWHGAQMDFARDMSYGDYLGLDQILSAQHPLSPDHNEMLFIVQHQTTELWMKLMLHELRAARDGVKSDQLQPAFKMLARVSRIMDQLVQAWNVLATMTPPEYSAMRPYLGASSGFQSYQYREIEFILGNKNAAMLRPHAHRPEHLELVETALHTPSMYDEAIRLMARRGFQIDPEVVERDWTQPTQYNASVEAAWLEVYRNPSAHWELYELGEKFVDLEDAFRQWRFRHVTTVERVIGFKRGTGGTEGVSYLRRMLDVVLFPELWKLRTDL,seq_2429e61195e9b14b,nad+,0.773786765114403,0.49006796755260396,1.2693788349834292,0.9282587802718167,0.43724303425965017,0.4964092598500796,-0.4207731104727711,0.04780754648220753,1.292663533522454,1.3116448079731122,0.7067515507091364,1.6684834135649143 +fold5_MD_idx001257,test,CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O,MSWIKEGELSLWERFCANIIKAGPMPKHIAFIMDGNRRYAKECQVERQEGHSQGFNKLAETLRWCLNLGILEVTVYAFSIENFKRSKSEVDGLMDLARQKFSRLMEEKEKLQKHGVCIRVLGDLHLLPLDLQELIAQAVQATKNYNKCFLNVCFAYTSRHEISNAVREMAWGVEQGLLDPSDISESLLDKCLYTNRSPHPDILIRTSGEVRLSDFLLWQTSHSCLVFQPVLWPEYTFWNLFEAILQFQMNHSVLQKARDMYAEERKRQQLERDQATVTEQLLREGLQASGDAQLRRTRLHKLSARREERVQGFLQALELKRADWLARLGTASA,seq_b557cfd328ca3cc9,estrone,-1.035622496037329,0.9480497674797124,0.05908515623017274,-2.6645557635337425,-0.08848971233897218,0.5220126862739194,-1.847289793119482,-1.3091442164036975,-1.143429890906663,-0.9768634041932908,-1.4781653411678661,-1.429384681213668 +fold5_WT_idx001263,test,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MLPPVPALADYGISPDHGFLPPEPPLDVLPDPFYARWEWMVSNLQSLLLSRRIRDVVDQMPILSTSYLQSEGEWRRAYVVLGFILHGYVWGGSKPSERIPPQITIPLLEVCKHLELPPVATYAGVCLWNYRSIFPEEAADDVSNLSCLNTFTGSLDEQWFYLISVAIEARGAPSLSLALQAIAAARAGNSLVVTESLQKLAEVIDEVGALLERMYENCDPYVFYHRIRPYLAGSKNMADAGLPHGLLYDDGSTKPEYRQYGGGSNAQSSLIQFWDIALGVEHRPTGETRSETDKDDKEGVTGAPRHGFIHEMRSYMPGPHRRFLEHVSTVANIREYVEARRSDKALCIAYDACLSMLRTLRDKHIQMVSRYIIIPSRDAKGRAPRSSSPRRHAATTNLANTRNSDGKNKKLRGTGGTALIPFLKQARDETGEPAIDAWARRLLSNAPTEASFAALSKVGEHPDGHLQVVGLSGTWAADDSEGGICHW,seq_0a1a2326836f1d2d,4-nitroacetophenone,1.6314365662446728,1.084256305289406,1.160637685555337,1.2912592776618705,1.4422928933620924,2.0381699060199767,1.4813369549929214,0.4718093706196164,3.0139135947766547,2.3574642109545096,0.5630830675290555,2.4943987009746946 +fold5_WT_idx001314,test,O=O,MTLSEDTLRAVEATAGLIAAQGIEFTRAFYERMLTKNEELKNIFNLAHQRTLRQPKALLDSLVAYALNIRRINELYELKGKGLPVPPEHWAELQGFFSAAERVANKHTSFGIQPAQYQIVGAHLLATIEDRITKDKDILAEWAKAYQFLADLFIKREEEIYAATEGCKGGWRQTRTFRVEEKTRVNEIICKFRLVPAEEGAGVVEHRPGQYLAIFVRSPEHFQHQQIRQYSIISAPNSAYYEIAVHRDEKGTVSRYLHDYVSTGDLLEVAPPYGDFFLRYLEADEQAPADTQASQEFQMLQSGAINFAAEKTMPIVLISGGIGQTPLLSMLRFLAQKEGKETARPIFWIHAAHNSRVRAFKEEVDAIRETALPSLRVVTFLSEVRATDREGEDYDFAGRINLDRISELTKLEADNANPHYFFVGPTGFMTAVEEQLKTKSVPNSRIHFEMFGPFKASH,seq_22e72b2633f3c68d,nadph,2.1074257159362118,0.3059455690708788,2.867324957605877,1.8888383997987588,1.6268484058829398,1.9395096681284665,2.2989455602566546,2.950294906397733,2.513210398525977,2.1326217525077853,1.6192292312541587,1.2374338790037631 +fold5_WT_idx001353,test,CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,MDPVVVLVLGLCCLLLLSIWKQNSGRGKLPPGPTPFPIIGNILQIDAKDISKSLTKFSECYGPVFTVYLGMKPTVVLHGYEAVKEALVDLGEEFAGRGSVPILEKVSKGLGIAFSNAKTWKEMRRFSLMTLRNFGMGKRSIEDRIQEEARCLVEELRKTNASPCDPTFILGCAPCNVICSVIFHNRFDYKDEEFLKLMESLNENVRILSSPWLQVYNNFPALLDYFPGIHKTLLKNADYIKNFIMEKVKEHQKLLDVNNPRDFIDCFLIKMEQENNLEFTLESLVIAVSDLFGAGTETTSTTLRYSLLLLLKHPEVAARVQEEIERVIGRHRSPCMQDRSRMPYTDAVIHEIQRFIDLLPTNLPHAVTRDVRFRNYFIPKGTDIITSLTSVLHDEKAFPNPKVFDPGHFLDESGNFKKSDYFMPFSAGKRMCVGEGLARMELFLFLTSILQNFKLQSLVEPKDLDITAVVNGFVSVPPSYQLCFIPI,seq_c0177a2a692ec575,nadph,-0.6038226794253324,1.0060687362885246,-1.779491059035582,-0.4437400885396213,0.7835079358561106,0.18301364509045015,0.07134989250383295,-1.184260427767168,-0.8883022911930246,-1.0997755257018222,-0.6610013158104159,-1.0195275596560842 +fold5_WT_idx001358,test,CCOc1ccc2c(C(F)(F)F)cc(=O)oc2c1,MELSVLLFLALLTGLLLLLVQRHPNTHDRLPPGPRPLPLLGNLLQMDRRGLLKSFLRFREKYGDVFTVHLGPRPVVMLCGVEAIREALVDKAEAFSGRGKIAMVDPFFRGYGVIFANGNRWKVLRRFSVTTMRDFGMGKRSVEERIQEEAQCLIEELRKSKGALMDPTFLFQSITANIICSIVFGKRFHYQDQEFLKMLNLFYQTFSLISSVFGQLFELFSGFLKYFPGAHRQVYKNLQEINAYIGHSVEKHRETLDPSAPKDLIDTYLLHMEKEKSNAHSEFSHQNLNLNTLSLFFAGTETTSTTLRYGFLLMLKYPHVAERVYREIEQVIGPHRPPELHDRAKMPYTEAVIYEIQRFSDLLPMGVPHIVTQHTSFRGYIIPKDTEVFLILSTALHDPHYFEKPDAFNPDHFLDANGALKKTEAFIPFSLGKRICLGEGIARAELFLFFTTILQNFSMASPVAPEDIDLTPQECGVGKIPPTYQIRFLPR,seq_a0f7fcbf3d000745,nadph,0.9016884338892892,0.5481357672531928,1.656126827281533,0.5411274341550547,1.724648973434415,1.245299661211432,-0.7940423997877942,0.49838798853811006,1.3327854527795386,0.5319054843160393,1.2966054504935132,0.9840394664710505 +fold5_WT_idx001384,test,CCOc1ccc2ccc(=O)oc2c1,MGDSHVDTSSTVSEAVAEEVSLFSMTDMILFSLIVGLLTYWFLFRKKKEEVPEFTKIQTLTSSVRESSFVEKMKKTGRNIIVFYGSQTGTAEEFANRLSKDAHRYGMRGMSADPEEYDLADLSSLPEIDNALVVFCMATYGEGDPTDNAQDFYDWLQETDVDLSGVKFAVFGLGNKTYEHFNAMGKYVDKRLEQLGAQRIFELGLGDDDGNLEEDFITWREQFWPAVCEHFGVEATGEESSIRQYELVVHTDIDAAKVYMGEMGRLKSYENQKPPFDAKNPFLAAVTTNRKLNQGTERHLMHLELDISDSKIRYESGDHVAVYPANDSALVNQLGKILGADLDVVMSLNNLDEESNKKHPFPCPTSYRTALTYYLDITNPPRTNVLYELAQYASEPSEQELLRKMASSSGEGKELYLSWVVEARRHILAILQDCPSLRPPIDHLCELLPRLQARYYSIASSSKVHPNSVHICAVVVEYETKAGRINKGVATNWLRAKEPAGENGGRALVPMFVRKSQFRLPFKATTPVIMVGPGTGVAPFIGFIQERAWLRQQGKEVGETLLYYGCRRSDEDYLYREELAQFHRDGALTQLNVAFSREQSHKVYVQHLLKQDREHLWKLIEGGAHIYVCGDARNMARDVQNTFYDIVAELGAMEHAQAVDYIKKLMTKGRYSLDVWS,seq_4e097485fc20c28d,methylglyoxal,0.8366495007486943,0.3272850653890159,-0.33605378450605883,0.7985527884229184,0.6871603713076273,0.8420935967803322,1.673811410338867,1.4006323745512674,1.3399228997179216,0.7982637617545385,0.5833601382457108,0.5787514508738193 +fold5_WT_idx001406,test,N=C(N)NCCC[C@H](N)C(=O)O,MEEKEILWNEAKAFIAACYQELGKEEEVKDRLADIKSEIDLTGSYVHTKEELEHGAKMAWRNSNRCIGRLFWNSLNVIDRRDVRTKEEVRDALFHHIETATNNGKIRPTITIFPPEEKGEKQVEIWNHQLIRYAGYESDGERIGDPASCSLTAACEELGWRGERTDFDLLPLIFRMKGDEQPVWYELPRSLVIEVPITHPDIEAFSDLELKWYGVPIISDMKLEVGGIHYNAAPFNGWYMGTEIGARNLADEKRYDKLKKVASVIGIAADYNTDLWKDQALVELNKAVLHSYKKQGVSIVDHHTAASQFKRFEEQEEEAGRKLTGDWTWLIPPISPAATHIFHRSYDNSIVKPNYFYQDKPYE,seq_5f261369c533f3f8,indole-3-acetaldehyde,1.2415382388958789,0.17973929853456272,1.5966891791935096,1.6825809230428308,1.1586735772803323,1.1167984516925986,0.7320586899873798,1.7758387194042689,1.4703739327714827,0.994770252880147,0.6741259001257569,1.2134727625804813 +fold5_WT_idx001475,test,[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+3],MKIRFVFILSVLISGVCCISKNVSRRVANRMTAHSRFLFVHDKYKRNKNFKLKNNKEENNFINLYTVKNPLKCKIVDKINLVRPNSPNEVYHLEINHNGLFKYLEGHTCGIIPYYNELDNNPNNQINKDHNIINTTNHTNHNNIALSHIKKQRCARLYSISSSNNMENLSVAIKIHKYEQTENAPNITNYGYCSGFIKNLKINDDIYLTGAHGYFNLPNDAIQKNTNFIFIATGTGISPYISFLKKLFAYDKNNLYNRNSNYTGYITIYYGVYNEDSILYLNELEYFQKMYPNNINIHYVFSYKQNSDATSFYVQDEIYKRKTEFLNLFNNYKCELYICGHKSIRYKVMDILKSHDQFDEKKKKRVHVEVY,seq_4cecaa903ab4afcd,p-nitrobenzaldehyde,1.8476112369921083,0.41235718469594884,2.624862613915921,1.545647328149974,1.4398930569954933,1.939387433518887,1.6072354201851324,2.245599750929217,2.6817553155516034,2.109611609412003,1.8646589220367198,0.4174609192261306 +fold5_WT_idx001514,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MASNMLSIANPSLRVYNKGFSEFSGLHTSSLPFGRKGSDDLMAFVSFQTNAVGGKRSSQNGVVEAKLKVAINGFGRIGRNFLRCWHGRKDSPLDVVVINDTGGVKQASHLLKYDSILGTFDADVKTAGDSAISVDGKVIKVVSDRNPVNLPWGDMGIDLVIEGTGVFVDRDGAGKHLQAGAKKVLITAPGKGDIPTYVVGVNEEGYTHADTIISNASCTTNCLAPFVKVLDQKFGIIKGTMTTTHSYTGDQRLLDASHRDLRRARAACLNIVPTSTGAAKAVALVLPNLKGKLNGIALRVPTPNVSVVDLVVQVSKKTFAEEVNAAFRESADNELKGILSVCDEPLVSIDFRCTDVSSTIDSSLTMVMGDDMVKVIAWYDNEWGYSQRVVDLADIVANKWQ,seq_2c12ba09cf6ab06e,"5alpha-androstane-3,17-dione",1.4172563349131084,0.24719442564267347,1.7821511075926364,0.8021602883106695,1.7626140088005324,0.8587528985096113,1.3578707496683045,1.0920494243034171,1.7486647920833018,1.3926396334508984,1.6323989909858099,1.743261455425902 +fold5_WT_idx001571,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MTKLHFDTAEPVKITLPNGLTYEQPTGLFINNKFMKAQDGKTYPVEDPSTENTVCEVSSATTEDVEYAIECADRAFHDTEWATQDPRERGRLLSKLADELESQIDLVSSIEALDNGKTLALARGDVTIAINCLRDAAAYADKVNGRTINTGDGYMNFTTLEPIGVCGQIIPWNFPIMMLAWKIAPALAMGNVCILKPAAVTPLNALYFASLCKKVGIPAGVVNIVPGPGRTVGAALTNDPRIRKLAFTGSTEVGKSVAVDSSESNLKKITLELGGKSAHLVFDDANIKKTLPNLVNGIFKNAGQICSSGSRIYVQEGIYDELLAAFKAYLETEIKVGNPFDKANFQGAITNRQQFDTIMNYIDIGKKEGAKILTGGEKVGDKGYFIRPTVFYDVNEDMRIVKEEIFGPVVTVAKFKTLEEGVEMANSSEFGLGSGIETESLSTGLKVAKMLKAGTVWINTYNDFDSRVPFGGVKQSGYGREMGEEVYHAYTEVKAVRIKL,seq_3a3cc1b7476b91c7,1-deoxy-d-xylulose 5-phosphate,0.7188542105044904,0.7355427465457858,1.2124738999409292,1.8543952926342921,0.6716862803223542,1.1789604073713282,0.5653570390474664,-0.5122546261102142,0.38818453672867337,0.5128561801884464,0.7879241211231676,0.5289589737984599 +fold5_WT_idx001645,test,N[C@@H](CC1(C(=O)O)C=CC(O)C=C1)C(=O)[O-],MLLHFSPAKPLISPPNLRRNSPTFLISPPRSLRIRAIDAAQIFDYETQLKSEYRKSSALKIAVLGFGNFGQFLSKTLIRHGHDLITHSRSDYSDAANSIGARFFDNPHDLCEQHPDVVLLCTSILSTESVLRSFPFQRLRRSTLFVDVLSVKEFPKALFIKYLPKEFDILCTHPMFGPESGKHSWSGLPFVYDKVRIGDAASRQERCEKFLRIFENEGCKMVEMSCEKHDYYAAGSQFVTHTMGRVLEKYGVESSPINTKGYETLLDLVENTSSDSFELFYGLFMYNPNALEQLERLDMAFESVKKELFGRLHQQYRKQMFGGEVQSPKKTEQKLLNDGGVVPMNDISSSSSSSSSSS,seq_30c67122aa6d5b38,nadh,0.9538927902126995,0.1899665506404099,1.0163627163135058,1.0437701351115392,0.8357704670640278,0.7011277392178994,0.9291843077401668,0.974266124414096,0.9606733735067899,1.0457756305931443,0.8445528596556569,1.1874445485101688 +fold5_WT_idx001646,test,O=C(O)C(=O)CC1(C(=O)O)C=CC(O)C=C1,MLLHFSPAKPLISPPNLRRNSPTFLISPPRSLRIRAIDAAQIFDYETQLKSEYRKSSALKIAVLGFGNFGQFLSKTLIRHGHDLITHSRSDYSDAANSIGARFFDNPHDLCEQHPDVVLLCTSILSTESVLRSFPFQRLRRSTLFVDVLSVKEFPKALFIKYLPKEFDILCTHPMFGPESGKHSWSGLPFVYDKVRIGDAASRQERCEKFLRIFENEGCKMVEMSCEKHDYYAAGSQFVTHTMGRVLEKYGVESSPINTKGYETLLDLVENTSSDSFELFYGLFMYNPNALEQLERLDMAFESVKKELFGRLHQQYRKQMFGGEVQSPKKTEQKLLNDGGVVPMNDISSSSSSSSSSS,seq_30c67122aa6d5b38,3-hydroxypyruvate,0.8994699860622921,0.19135579913737033,1.08526304133018,0.9094488450024617,0.4083292280593639,0.5039364850105479,1.0150292065926516,1.1163664905951771,0.9083908417976359,1.085844712473224,0.9381980596652962,1.0238929500963825 +fold5_MD_idx001665,test,N[C@@H](CS)C(=O)O,QKVLGRIQAQVLRSRATNALANVVRHEATSSRTAAKPAATSKEFRERQVRFNIKNEQTEGRPLYLDAQATTPMDPRVLDAMLPYLTNFYGNPHSRTHAYGWETESAVEKAREQVATLIGADPKEIIFTSGATESNNIAVKGVARFYGTKKRHVITTQTEHKCVLDSCRALENEGFKVTYLPVLANGLIDLQQLEETITSETSLVSIMTVNNEIGVRQPVDEIGKLCRSRRVFFHTDAAQAVGKVPLDVNAMNIDLMSISGHKIYGPKGVGALYVRRRPRVRLEPIQSGGGQERGLRSGTVPAPLAVGLGAAAELSLREMDYDKKWVDFLSNRLLDRISSALPHVIRNGDAKATYNGCLNLSFAYVEGESLLMALKDVALSSGSACTSASLEPSYVLRAIGTDEDLAHSSIRFGIGRFTTVEEVDYTADKCIKHVERLREMSPLWEMVQEGIDLKTIQWSQH,seq_13d9f17691ef0899,pyruvate,-0.05034007685315549,0.17219568048858216,0.05396303874167985,-0.18952462357330246,0.4413501270873894,-0.49757762114595405,-0.4403358198523176,-0.0881502601644436,0.14146357504605178,-0.07765379819812146,-0.06908146215281652,0.22214607568027978 +fold5_MD_idx001667,test,N[C@@H](CS)C(=O)O,STRRQAITLYRNLLRESEKLPSYNFRMYAARKIRDTFRANRSTRDFAEIDRQMAEGQQNLELIRRQVIIGHLYSADKLVIENKKTLKPSDD,seq_4349b9b514fdcf47,pyruvate,0.3040864142088639,0.8083918817176116,0.5363894754781988,0.716701462847718,0.694421768516302,-0.016035421021695972,0.26481147437547337,1.1422478540543874,0.3096011594081034,1.3196586342949874,-1.0246552468257297,-0.9022770190391055 +fold5_WT_idx001813,test,CSCC[C@H](N)C(=O)O,ADDKNPLEECFREDDYEEFLEIAKNGLKKTSNPKHIVYPVKPSEQLYEESLRDQLPTSMHRYPSMIQKIFFAGEYTANAHGWIDSTIK,seq_bdc119f4a4d86112,nad+,2.090889389783022,0.048678554272685304,2.0672248439623244,2.302920223969133,2.4845244519599845,1.9250445099651867,2.006240714227144,2.166275058993104,1.9799278496664998,2.0684292875115604,1.7254247007227936,2.182882256852494 +fold5_WT_idx001901,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MTALSRTPVFDAADTAALLDYPALLATLARTVADYAAGEIVSPERLVVPLQAGGVMLSMPSSAHDLAIHKLVNVCPGNAARGLPTILGQVIACDATTGEMRFVLDGPTVTGRRTAAVTALGVQALHGTPREILLIGTGKQAANHAEAFTALFPDARLHVRGSRAASAAEFCAAHRAHAPQLMPLDGDAIPDAIDVVVTLTTSRTPVYRDAAREGRLVVGVGAFTADAAEIAADTVRRSRLVVDDPAGARHEAGDLIVANVDWQQVASLADVLNGTFARGGPMLFKTVGCAAWDLAACRTARDALAAREQR,seq_c9da6fd9e180a8f0,nad+,1.0512449197969462,0.6413690674570249,1.4394254524251604,0.9542648150761113,0.6466664271871306,0.469705920857206,1.410924846945378,1.0536272648160998,1.330959940052499,1.9910887944860378,1.201570030717088,0.01421570540675099 +fold5_WT_idx001975,test,O=N[O-],MAEQMQISRRTILAGAALAGALAPVLATTSAWGQGAVRKATAAEIAALPRQKVELVDPPFVHAHSQVAEGGPKVVEFTMVIEEKKIVIDDAGTEVHAMAFNGTVPGPLMVVHQDDYLELTLINPETNTLMHNIDFHAATGALGGGGLTEINPGEKTILRFKATKPGVFVYHCAPPGMVPWHVVSGMNGAIMVLPREGLHDGKGKALTYDKIYYVGEQDFYVPRDENGKYKKYEAPGDAYEDTVKVMRTLTPTHVVFNGAVGALTGDKAMTAAVGEKVLIVHSQANRDTRPHLIGGHGDYVWATGKFNTPPDVDQETWFIPGGAAGAAFYTFQQPGIYAYVNHNLIEAFELGAAAHFKVTGEWNDDLMTSVLAPSGT,seq_d09f5e08a200bbbb,l-malate,1.6965261104438523,0.19167292835445648,1.884561481425163,1.52449084456277,2.1904002323639054,1.3332239408470608,1.320754543655693,2.1234447082230625,1.0507283576671207,1.6716780732695575,1.4450185560761146,2.420960366348076 +fold5_WT_idx001978,test,O=N[O-],MMKKMTGKTFALSALVAASFMAAGAMASDKTEPRNEVYKDKFKNQYNSWHDTAKSEELVDALEQDPNMVILWAGYAFAKDYKAPRGHMYAVTDVRNTLRTGAPKNAEDGPLPMACWSCKSPDVPRLIEEQGEDGYFKGKWAKGGPEVTNTIGCSDCHEKGSPKLRISRPYVDRALDAIGTPFSKASKQDKESMVCAQCHVEYYFEKKEDKKGFVKFPWDMGVTVDQMEVYYDGIEFSDWTHALSKTPMLKAQHPEYETWKMGIHGKNNVSCVDCHMPKVTSPEGKKFTDHKVGNPFDRFEETCATCHSQTKEFLVGVTNERKAKVKEMKLKAEEQLVKAHFEAAKAWELGATEAEMKPILTDIRHAQWRWDLAIASHGVAAHAPEEALRVLGTSVNKAADARVKLAQLLAKKGLTDPVAIPDISTKAKAQAVLGMDMEKMNAEKEAFKKDMLPKWDAEAKKREATYK,seq_0754d4dd1c066cc6,l-malate,1.916782423808564,0.4621430408623075,1.3896073896270065,2.9455346192669705,1.7305599964747278,1.5602535683260195,2.338971079273434,0.8966233114577555,1.5036277638219944,2.5349677611968064,1.8270255810749545,2.4406531675659706 +fold5_WT_idx001982,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MSRKIVVVGGVAGGASVAARLRRLSEEDEIIMVERGEYISFANCGLPYYIGGVITERQKLLVQTVERMSKRFNLDIRVLSEVVKINKEEKTITIKNVTTNETYNEAYDVLILSPGAKPIVPSIPGIEEAKALFTLRNVPDTDRIKAYIDEKKPRHATVIGGGFIGVEMVENLRERGIEVTLVEMANQVMPPIDYEMAAYVHEHMKNHDVELVFEDGVDALEENGAVVRLKSGSVIQTDMLILAIGVQPESSLAKGAGLALGVRGTIKVNEKFQTSDPHIYAIGDAIEVKDFVTETETMIPLAWPANRQGRMLADIIHGHTDSLYKGTLGTSVAKVFDLTVATTGLNEKILKRLNIPYEVVHVQANSHAGYYPNATPVLIKLIFNKDSGKIYGAQTLGRDGVDKRMDVIATAIKANLTVLDLPDLELSYAPPYSSAKDPVNMVGYAASNIVDGFVDTVQWHEIDRIVENGGYLIDVREPNELKQGMIKGSINIPLDELRDRLEEVPVDKDIYITCQLGMRGYVAARMLMEKGYKVKNVDGGFKLYGTVLPERIVY,seq_d988e52c81ae4b65,l-malate,1.2518067678771954,0.2612065481571273,0.9030033066240415,0.8032426091412417,1.2359286975369383,1.3602477851526853,1.6176454526349984,1.8816949853448552,0.6270993416295356,0.9745604534686623,1.512704255470196,1.6019407917687989 +fold5_WT_idx002008,test,CN(C)c1ccc(N=Nc2ccc(S(=O)(=O)N[C@@H](CC[S@@](C)=O)C(=O)O)cc2)cc1,MASSTRLTIIQSSFVSARTRLNYVSKTNHSGFACRSLSKPRNLSLSVYSMGSSSSSPKPDNVQEAEKNEFASLSENEWKKRLTPEQYYITRQKGTERAFTGEYWNSKTPGVYNCVCCDTPLFDSSTKFDSGTGWPSYYQPIGNNVKTKLDLSIIFMPRQEVVCAVCNAHLGHVFDDGPRPTGKRYCLNSAALKLNALEKTRD,seq_ec6ea05ff8973119,l-malate,-1.326063634675124,0.589237768140457,-1.416830619895852,-2.0012632307469707,-1.3393420330268273,-0.21497001029443907,-1.5484815711327125,-1.8212855485698438,-1.2909343427926654,-1.2759019722791547,-0.7766942354179328,-1.5749327825948418 +fold5_WT_idx002015,test,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MSGGSARSLGKGSAPPGPVPEGLIRVYSMRFCPFAQRTLLVLNAKGIRHQVININLKNKPEWFFQKNPSGLVPVLENSQGQLIYESAITCEYLDEAYPGKKLLPDDPYEKACQKMVFELSSKVPPLLIRFIRRENEADCSGLKEELRKEFSKLEEVLTKKKTTYFGGSSLSMIDYLIWPWFERLEALELNECIDHTPKLKLWMAAMMKDPAVSALHIEPRDLRAFNDLYLQNSPEACDYGL,seq_0cba3cfcee528e2e,l-malate,-0.6418201743461844,0.7697014369162076,-0.9413491279928813,-0.031360199795714694,-0.9064473178020668,-2.40706025366154,0.20941587319601473,0.24740099919771796,-1.5246317986031857,0.20495694559904165,-0.6629509031309876,-0.6061759604682443 +fold5_WT_idx002075,test,CCCCCCCc1cc(=O)c2ccccc2n1O,MTENLQDMFESSYRGEAPEQLAARPPWSIGQPQPEILKLIEQGKVHGDVLDAGCGEAATALYLAERGHTAVGLDAAPTAIQLAKGYAAERGLTNVTFDVADISNFTGYDGRFGTIIDSTLFHSMPVELREGYQQSIVRAAAPGANYIVLVFDKAAFPPDIDGPHPVSEPELREIVSKYWTVDDISPARLYANGDGFQDGGAQRFAEFREESNGWVSMAGWLLQAHRD,seq_57b39f502cdd05da,isocitrate,-0.3074426855034832,0.14030260042978565,0.21454584791327647,-0.5727184879505925,-0.7253352109244787,-0.739283283867901,-0.1565696158624833,-0.27083659763635903,-0.7266836705149445,0.017281715422630017,0.032692525878736944,-0.14752007749271645 +fold5_WT_idx002096,test,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MGSATNTPQINSDEEENFLFAMQLASASVLPMVLKSAIELDLLELIKKSGAGAFVSPVDLAAQLPTTNPDAHVMLDRILRLLTSYAILECRLKTLPDGGVERLYGLAPVCKFLTKNEDGVSMAPLTLMNQDKVLMESWYHLSDAVVDGGIPFNKAYGMTAFEYHGTDPRFNKVFNQGMSNHSTITMKKILETYTGFDGLKTVVDVGGGTGATLNMIVSKYPSIKGINFDLPHVIEDAPSYPGVEHVGGDMFVSVPKGDAIFMKWICHDWSDEHCVKFLKNCYDALPQNGKVILAECVLPEAPDTGLATKNVVHIDVIMLAHNPGGKERTEKEFQGLAKAAGFKQFNKACCAYNTWIMELLK,seq_af2f1127e65625c8,isocitrate,-1.611952036371963,1.1060867218491963,-2.6064528497504873,-0.19011461194110335,-2.640817782461634,-0.8001553237698865,-0.1213840503086655,-0.8825249405003727,-2.5045412110275924,-2.3326377762669863,-2.0296695992108242,-2.0112222184820734 +fold5_MD_idx002100,test,C[C@](O)(C(=O)[O-])[C@H](CC(=O)[O-])C(=O)[O-],MSLHSPGQAFRAALAKENPLQIVGAINANHALLAQRAGYQAIYLSGGGVAAGSLGLPDLGISTLDDVLTDIRRITDVCPLPLLVDADIGFGSSAFNVARTVKSIAKAGAAALHIEDQVGAARCGHRPNKAIVSKEEMVDRIRAAVDARTDPNFVIMARTDALAVEGLEAALDRAQAYVDAGADMLFPEAITELSMYRRFADVAQVPILANITEFGATPLFTTDELRSAHVAMALYPLSAFRAMNRAAEKVYTVLRQEGTQKNVIDIMQTRNELYESINYYQFEEKLDALYRNKKS,seq_34eba577bb37a3d6,isocitrate,0.319062925669021,3.08270874825498,1.6939676388662306,-2.004889888846008,0.3830251719974729,1.186927463290311,0.9749409789336099,0.666696343302642,-1.816763962059905,0.52299538689227,0.793436414668114,0.7902937096454716 +fold5_WT_idx002182,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSESTPEVSSSYPPPAHFAEHANARAELYREAEEDRLAFWAKQANRLSWTTPFTEVLDWSGAPFAKWFVGGELNVAYNCVDRHVEAGHGDRVAIHWEGEPVGDRRTLTYSDLLAEVSKAANALTDLGLVAGDRVAIYLPLIPEAVIAMLACARLGIMHSVVFGGFTAAALQARIVDAQAKLLITADGQFRRGKPSPLKAAADEALAAIPDCSVEHVLVVRRTGIEMAWSEGRDLWWHHVVGSASPAHTPEPFDSEHPLFLLYTSGTTGKPKGIMHTSGGYLTQCCYTMRTIFDVKPDSDVFWCTADIGWVTGHTYGVYGPLCNGVTEVLYEGTPDTPDRHRHFQIIEKYGVTIYYTAPTLIRMFMKWGREIPDSHDLSSLRLLGSVGEPINPEAWRWYRDVIGGGRTPLVDTWWQTETGSAMISPLPGIAAAKPGSAMTPLPGISAKIVDDHGDPLPPHTEGAQHVTGYLVLDQPWPSMLRGIWGDPARYWHSYWSKFSDKGYYFAGDGARIDPDGAIWVLGRIDDVMNVSGHRISTAEVESALVAHSGVAEAAVVGVTDETTTQAICAFVVLRANYAPHDRTAEELRTEVARVISPIARPRDVHVVPELPKTRSGKIMRRLLRDVAENRELGDTSTLLDPTVFDAIRAAK,seq_40e04da852a33d90,2-oxoglutarate,1.133462511272273,0.42558053529116835,1.1063032329586766,1.5971364942110726,1.0354915375854106,1.137231560507793,0.6659360818253208,2.6834872874728584,1.3601865932539514,0.5111022279183575,0.47188132891093537,0.7658687680783532 +fold5_WT_idx002235,test,O=C(O)CC(=O)C(=O)O,MTAAKPNPYAAKPGDYLSNVNNFQLIDSTLREGEQFANAFFDTEKKIEIARALDDFGVDYIELTSPVASEQSRKDCEAICKLGLKAKILTHIRCHMDDAKVAVETGVDGVDVVIGTSKFLRQYSHGKDMNYIAKSAVEVIEFVKSKGIEIRFSSEDSFRSDLVDLLNIYKTVDKIGVNRVGIADTVGCANPRQVYELIRTLKSVVSCDIECHFHNDTGCAIANAYTALEGGARLIDVSVLGIGERNGITPLGGLMARMIVAAPDYVKSKYKLHKIRDIENLVADAVEVNIPFNNPITGFCAFTHKAGIHAKAILANPSTYEILDPHDFGMKRYIHFANRLTGWNAIKARVDQLNLNLTDDQIKEVTAKIKKLGDVRSLNIDDVDSIIKNFHAEVSTPQVLSAKKNKKNDSDVPELATIPAAKRTKPSA,seq_a43d5b4201ae690d,isocitrate,1.8496993499288226,0.41273668359641036,1.9034934244141848,1.5594189118218753,2.443512602086246,2.2517783175820356,2.2370230387058636,1.5868735112894932,0.9309151016987224,1.2457564993891799,2.945550532641692,1.3926715596589334 +fold5_WT_idx002242,test,O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO,MSQPIFNDKQFQEALSRQWQRYGLNSAAEMTPRQWWLAVSEALAEMLRAQPFAKPVANQRHVNYISMEFLIGRLTGNNLLNLGWYQDVQDSLKAYDINLTDLLEEEIDPALGNGGLGRLAACFLDSMATVGQSATGYGLNYQYGLFRQSFVDGKQVEAPDDWHRSNYPWFRHNEALDVQVGIGGKVTKDGRWEPEFTITGQAWDLPVVGYRNGVAQPLRLWQATHAHPFDLTKFNDGDFLRAEQQGINAEKLTKVLYPNDNHTAGKKLRLMQQYFQCACSVADILRRHHLAGRKLHELADYEVIQLNDTHPTIAIPELLRVLIDEHQMSWDDAWAITSKTFAYTNHTLMPEALERWDVKLVKGLLPRHMQIINEINTRFKTLVEKTWPGDEKVWAKLAVVHDKQVHMANLCVVGGFAVNGVAALHSDLVVKDLFPEYHQLWPNKFHNVTNGITPRRWIKQCNPALAALLDKSLQKEWANDLDQLINLEKFADDAKFRQQYREIKQANKVRLAEFVKVRTGIEINPQAIFDIQIKRLHEYKRQHLNLLHILALYKEIRENPQADRVPRVFLFGAKAAPGYYLAKNIIFAINKVADVINNDPLVGDKLKVVFLPDYCVSAAEKLIPAADISEQISTAGKEASGTGNMKLALNGALTVGTLDGANVEIAEKVGEENIFIFGHTVEQVKAILAKGYDPVKWRKKDKVLDAVLKELESGKYSDGDKHAFDQMLHSIGKQGGDPYLVMADFAAYVEAQKQVDVLYRDQEAWTRAAILNTARCGMFSSDRSIRDYQARIWQAKR,seq_497fd48c2454fffd,isocitrate,1.4621057411005431,0.11634885316947097,1.3872506685600436,1.4570178373677014,1.4674441810266567,1.3148791019266715,1.7310240702650446,1.5542283170927838,1.5189357838232596,1.3607560682871502,1.291327332203453,1.5381940504526648 +fold5_MD_idx002245,test,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MRMLSRNATFNSHGQDSSYFLGWQEYEKNPYHEVHNTNGIIQMGLAENQLCFDLLESWLAKNPEAAAFKKNGESIFAELALFQDYHGLPAFKKAMVDFMAEIRGNKVTFDPNHLVLTAGATSANETFIFCLADPGEAVLIPTPYYPGFDRDLKWRTGVEIVPIHCTSSNGFQITETALEEAYQEAEKRNLRVKGVLVTNPSNPLGTTMTRNELYLLLSFVEDKGIHLISDEIFSGTAFSSPSFISVMEVLKDRNCDENSEVWQRVHVVYSLSKDLGLPGFRVGAIYSNDDMVVAAATKMSSFGLVSSQTQHLLSAMLSDKKLTKNYIAENHKRLKQRQKKLVSGLQKSGISCLNGNAGLFCWVDMRHLLRSNTFEAEMELWKKIVYEVHLNISPGSSCHCTEPGWFRVCFANLPERTLDLAMQRLKAFVGEYYNVPEVNGGSQSSHLSHSRRQSLTKWVSRLSFDDRGPIPGR,seq_b1b0bb4c10e806ed,isocitrate,-0.10449671737902122,0.3315746792592095,0.048419614657434384,-0.04044852701636514,-0.24599323377265636,-0.2709511739343541,-0.27107579555014205,-0.33248719939659555,0.6696041644279298,-1.3065592875973686,0.24691191157151093,0.45761235282039425 +fold5_WT_idx002247,test,COc1cc(/C=C/CO)ccc1O,MHITKPHAAMFSSPGMGHVIPVIELGKRLSANNGFHVTVFVLETDAASAQSKFLNSTGVDIVKLPSPDIYGLVDPDDHVVTKIGVIMRAAVPALRSKIAAMHQKPTALIVDLFGTDALCLAKEFNMLSYVFIPTNARFLGVSIYYPNLDKDIKEEHTVQRNPLAIPGCEPVRFEDTLDAYLVPDEPVYRDFVRHGLAYPKADGILVNTWEEMEPKSLKSLLNPKLLGRVARVPVYPIGPLCRPIQSSETDHPVLDWLNEQPNESVLYISFGSGGCLSAKQLTELAWGLEQSQQRFVWVVRPPVDGSCCSEYVSANGGGTEDNTPEYLPEGFVSRTSDRGFVVPSWAPQAEILSHRAVGGFLTHCGWSSTLESVVGGVPMIAWPLFAEQNMNAALLSDELGIAVRLDDPKEDISRWKIEALVRKVMTEKEGEAMRRKVKKLRDSAEMSLSIDGGGLAHESLCRVTKECQRFLERVVDLSRGA,seq_de423f1c01583b5f,"adenosine 2',5'-bisphosphate",0.17654539782900927,0.26581814426934913,-0.05993992458544095,-0.46064735297110426,0.0861950819471814,0.5614282257459042,0.4367165004735515,-0.3916742118327551,0.2854426176796827,0.3709952077302513,0.19835175131579807,0.7385860827870239 +fold5_WT_idx002248,test,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O,MHITKPHAAMFSSPGMGHVIPVIELGKRLSANNGFHVTVFVLETDAASAQSKFLNSTGVDIVKLPSPDIYGLVDPDDHVVTKIGVIMRAAVPALRSKIAAMHQKPTALIVDLFGTDALCLAKEFNMLSYVFIPTNARFLGVSIYYPNLDKDIKEEHTVQRNPLAIPGCEPVRFEDTLDAYLVPDEPVYRDFVRHGLAYPKADGILVNTWEEMEPKSLKSLLNPKLLGRVARVPVYPIGPLCRPIQSSETDHPVLDWLNEQPNESVLYISFGSGGCLSAKQLTELAWGLEQSQQRFVWVVRPPVDGSCCSEYVSANGGGTEDNTPEYLPEGFVSRTSDRGFVVPSWAPQAEILSHRAVGGFLTHCGWSSTLESVVGGVPMIAWPLFAEQNMNAALLSDELGIAVRLDDPKEDISRWKIEALVRKVMTEKEGEAMRRKVKKLRDSAEMSLSIDGGGLAHESLCRVTKECQRFLERVVDLSRGA,seq_de423f1c01583b5f,l-malate,0.295343091438641,0.24637387051728205,0.14024391433223848,-0.1218140098019228,0.1994449007005753,0.42197325608701275,0.3375768721685555,0.09829909313615415,0.44515784955317983,0.5330674590464872,0.022169806844124396,0.8773117723200052 +fold5_WT_idx002343,test,C[S+](CCCN)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MEPGPDGPAASGPAAIREGWFRETCSLWPGQALSLQVEQLLHHRRSRYQDILVFRSKTYGNVLVLDGVIQCTERDEFSYQEMIANLPLCSHPNPRKVLIIGGGDGGVLREVVKHPSVESVVQCEIDEDVIQVSKKFLPGMAIGYSSSKLTLHVGDGFEFMKQNQDAFDVIITDSSDPMGPAESLFKESYYQLMKTALKEDGVLCCQGECQWLHLDLIKEMRQFCQSLFPVVAYAYCTIPTYPSGQIGFMLCSKNPSTNFQEPVQPLTQQQVAQMQLKYYNSDVHRAAFVLPEFARKALNDVS,seq_54d8d1dcdd92c11c,testosterone,0.24366516042930245,0.038895997097932074,0.19775644191332475,0.3175176157684012,0.3209577392781242,0.30247435453906557,0.24001540307227132,0.1219308524319962,0.24083887048481456,0.26552404545792596,0.29203920879471745,0.13759707255238374 +fold5_WT_idx002418,test,NCCCCN,MAESNKEAIDSARSNVFKESESLEGTCAKIGGYDFNNGIDHSKLLKSMVSTGFQASNLGDAMIITNQMLEWRLSHDEVPEHCSEEEKKNRESVKCKIFLGFTSNLISSGVRETICYLAQHRMVDVLVTTTGGIEEDFIKCLASTYKGKFSLPGADLRSKGLNRIGNLIVPNDNYIKFEDWIIPIFDQMLIEQKTQNVLWTPSRMIARLGKEINNETSYLYWAYKNNIPVFCPSITDGSIGDMLYFHSVSNPGPGLVVDIVQDVIAMDNEAVHASPQKTGIIILGGGLPKHHICNANMMRNGADFAVFINTAQEYDGSDSGARPDEAVSWGKISSTGKAVKVHCDATIAFPLLVAETFAVKKEKASKVNGF,seq_d10540bfd4ce8506,2-dehydropantoate,-1.1745672679838595,1.2919097476776957,0.21611968067323584,-1.5792015453638926,-0.6247979904845641,-1.9639543237123407,-2.8251718416043663,-1.5145015431726425,-1.7035377149928173,0.12289938020098545,-1.2616030094231228,-0.6119237719590692 +fold5_WT_idx002457,test,C=C(OP(=O)(O)O)C(=O)O,MNYQNDDLRIKEIKELLPPVALLEKFPATENAANTVAHARKAIHKILKGNDDRLLVVIGPCSIHDPVAAKEYATRLLALREELKDELEIVMRVYFEKPRTTVGWKGLINDPHMDNSFQINDGLRIARKLLLDINDSGLPAAGEFLDMITPQYLADLMSWGAIGARTTESQVHRELASGLSCPVGFKNGTDGTIKVAIDAINAAGAPHCFLSVTKWGHSAIVNTSGNGDCHIILRGGKEPNYSAKHVAEVKEGLNKAGLPAQVMIDFSHANSSKQFKKQMDVCADVCQQIAGGEKAIIGVMVESHLVEGNQSLESGEPLAYGKSITDACIGWEDTDALLRQLANAVKARRG,seq_9703a13d6de56595,nadph,1.956536511625123,0.047646787680470926,2.0599428836897515,1.9468005796743202,1.922449834216841,2.000928431910729,1.776735338611235,1.9884601038992251,1.9584911414963093,2.028966007915411,2.0651763948012953,1.8174144000361097 +fold5_WT_idx002516,test,CC(=O)C(=O)[O-],MHVATSVIEDQPLRATPAEGETLYEFSQSPLLERQSRQESNARSYPRRIPLALKKARGLLVEDVEGRTFIDCLAGAGTLALGHNHPVVIEAIRQVLADELPLHTLDLTTPVKDQFVQDLFGLLPPALAAEAKIQFCGPTGTDAVEAALKLVRTATGRSTILSFQGGYHGMSQGALGLMGNLGPKKPLGAVLSTGVQFLPYPYDYRCPFGLGGEAGVKANLHYLENLLNDPEGGVQLPAAVIVEVVQGEGGVVPADLDWLRGLRRITEQAGVALIVDEIQSGFARTGRMFAFEHAGIVPDVVVLSKAIGGSLPLAVVVYREWLDKWQPGAHAGTFRGNQMAMAAGSAVMRYLKEHDLAAHAAAMGERLAEHLRILQRDYPQLGDIRGRGLMLGVEIVDPQGEADALGHPPTDGALASRVQRECLRRGLILELGGRHGSVVRFLPPLIIGAEQIDEVARRFARALGAALAG,seq_db5c443c7ce4bbec,glycolate,-0.4719684410425664,0.21906418656769838,-1.0218578744668685,-0.7824176795537156,0.180695215581411,-0.2888420838408118,0.06562595107509006,-1.3352005772555486,-0.35317319411429826,-0.6095338814516714,-0.0711708882537535,-0.5038093981454977 +fold5_WT_idx002551,test,N[C@H](COP(=O)(O)O)Cc1cnc[nH]1,MNPLDLIAKRAYPYETEKRDKTYLALNENPFPFPEDLVDEVFRRLNSDALRIYYDSPDEELIEKILSYLDTDFLSKNNVSVGNGADEIIYVMMLMFDRSVFFPPTYSCYRIFAKAVGAKFLEVPLTKDLRIPEVNVGEGDVVFIPNPNNPTGHVFEREEIERILKTGAFVALDEAYYEFHGESYVDFLKKYENLAVIRTFSKAFSLAAQRVGYVVASEKFIDAYNRVRLPFNVSYVSQMFAKVALDHREIFEERTKFIVEERERMKSALREMGYRITDSRGNFVFVFMEKEEKERLLEHLRTKNVAVRSFREGVRITIGKREENDMILRELEVFK,seq_246b52bd51f9eb35,2-deoxy-d-glucose,-1.7701000395360098,0.2688547599647322,-2.2336472363914126,-1.911986015884236,-1.5438660957119161,-1.1989980030139624,-1.9702691486362123,-1.6991949550313112,-2.0653066073137736,-2.228536656099593,-1.342756048656148,-1.5064396286215307 +fold5_WT_idx002575,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MQSQDSCYGVAFRSIITNDEALFKKTIHFYHTLGFATVKDFNKFKHGENSLLSSGTSQDSLREVWLESFKLSEVDASGFRIPQQEATNKAQSQGALLKIRLVMSAPIDETFDTNETATITYFSTDLNKIVEKFPKQAEKLSDTLVFLKDPMGNNITFSGLANATDSAPTSKDAFLEATSEDEIISRASSDASDLLRQTLGSSQKKKKIAVMTSGGDSPGMNAAVRAVVRTGIHFGCDVFAVYEGYEGLLRGGKYLKKMAWEDVRGWLSEGGTLIGTARSMEFRKREGRRQAAGNLISQGIDALVVCGGDGSLTGADLFRHEWPSLVDELVAEGRFTKEEVAPYKNLSIVGLVGSIDNDMSGTDSTIGAYSALERICEMVDYIDATAKSHSRAFVVEVMGRHCGWLALMAGIATGADYIFIPERAVPHGKWQDELKEVCQRHRSKGRRNNTIIVAEGALDDQLNPVTANDVKDALIELGLDTKVTILGHVQRGGTAVAHDRWLATLQGVDAVKAVLEFTPETPSPLIGILENKIIRMPLVESVKLTKSVATAIENKDFDKAISLRDTEFIELYENFLSTTVKDDGSELLPVSDRLNIGIVHVGAPSAALNAATRAATLYCLSHGHKPYAIMNGFSGLIQTGEVKELSWIDVENWHNLGGSEIGTNRSVASEDLGTIAYYFQKNKLDGLIILGGFEGFRSLKQLRDGRTQHPIFNIPMCLIPATVSNNVPGTEYSLGVDTCLNALVNYTDDIKQSASATRRRVFVCEVQGGHSGYIASFTGLITGAVSVYTPEKKIDLASIREDITLLKENFRHDKGENRNGKLLVRNEQASSVYSTQLLADIISEASKGKFGVRTAIPGHVQQGGVPSSKDRVTASRFAVKCIKFIEQWNKKNEASPNTDAKVLRFKFDTHGEKVPTVEHEDDSAAVICVNGSHVSFKPIANLWENETNVELRKGFEVHWAEYNKIGDILSGRLKLRAEVAALAAENK,seq_9aaa9713c0af729d,d-galactose,0.4972908073506592,0.34690304617880363,0.7931807066280574,0.1952689327978694,-0.4777672598723036,0.6954734933975073,-0.3380737885097732,1.0577401138098514,0.328624753489662,0.8332052310589169,0.8385977018651398,1.046658188841665 +fold5_WT_idx002601,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKIVIAPDSYKESLSASEVAQAIEKGFREIFPDAQYVSVPVADGGEGTVEAMIAATQGAERHAWVTGPLGEKVNASWGISGDGKTAFIEMAAASGLELVPAEKRDPLVTTSRGTGELILQALESGATNIIIGIGGSATNDGGAGMVQALGAKLCDANGNEIGFGGGSLNTLNDIDISGLDPRLKDCVIRVACDVTNPLVGDNGASRIFGPQKGASEAMIVELDNNLSHYAEVIKKALHVDVKDVPGAGAAGGMGAALMAFLGAELKSGIEIVTTALNLEEHIHDCTLVITGEGRIDSQSIHGKVPIGVANVAKKYHKPVIGIAGSLTDDVGVVHQHGIDAVFSVLTSIGTLDEAFRGAYDNICRASRNIAATLAIGMRNAG,seq_a8bf8dfde75f6eb6,d-galactose,0.25787620188999805,0.2709696992803552,0.3088760565430576,0.1336232045086414,0.5491995929411435,-0.037268040161083205,0.19608906834758033,1.3709525880046194,0.3380230931416064,0.14791440959449664,-0.08586838168796784,-0.342779572332114 +fold5_WT_idx002636,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKFAVSSKGDQVSDTLKSKIQAYLLDFDMELDENEPEIVISVGGDGTLLYAFHRYSDRLDKTAFVGVHTGHLGFYADWVPHEIEKLVLAIAKTPYHTVEYPLLEVIVTYHENEREERYLALNECTIKSIEGSLVADVEIKGQLFETFRGDGLCLSTPSGSTAYNKALGGAIIHPSIRAIQLAEMASINNRVFRTVGSPLLLPSHHDCMIKPRNEVDFQVTIDHLTLLHKDVKSIRCQVASEKVRFARFRPFPFWKRVQDSFIGKGE,seq_34a701dcd37c57b7,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",-0.6294854739259752,0.5997663909846357,-0.09943015746002504,-0.5696617275837704,-1.2182448319052863,-0.04015661604881726,-0.17735089191133102,-1.7879422545158192,-0.19979173402645045,-0.8356250425210757,-0.4816442552474288,-0.8850072280397477 +fold5_WT_idx002638,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MNNHFKCIGIVGHPRHPTALTTHEMLYRWLCTKGYEVIVEQQIAHELQLKNVKTGTLAEIGQLADLAVVVGGDGNMLGAARTLARYDIKVIGINRGNLGFLTDLDPDNAQQQLADVLEGHYISEKRFLLEAQVCQQDCQKRISTAINEVVLHPGKVAHMIEFEVYIDEIFAFSQRSDGLIISTPTGSTAYSLSAGGPILTPSLDAITLVPMFPHTLSARPLVINSSSTIRLRFSHRRNDLEISCDSQIALPIQEGEDVLIRRCDYHLNLIHPKDYSYFNTLSTKLGWSKKLF,seq_3939a1dd105a0c8a,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",1.1832809792087853,0.15902334346199276,0.9504075731097836,1.4216043624502936,1.2896493165683638,1.4370215879855852,1.1209202270949832,0.7086931813423474,1.374521510390995,1.335168306591552,1.2357060594787248,0.9591176670752243 +fold5_WT_idx002683,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSLKEKTQSLFANAFGYPATHTIQAPGRVNLIGEHTDYNDGFVLPCAIDYQTVISCAPRDDRKVRVMAADYENQLDEFSLDAPIVAHENYQWANYVRGVVKHLQLRNNSFGGVDMVISGNVPQGAGLSSSASLEVAVGTVLQQLYHLPLDGAQIALNGQEAENQFVGCNCGIMDQLISALGKKDHALLIDCRSLGTKAVSMPKGVAVVIINSNFKRTLVGSEYNTRREQCETGARFFQQPALRDVTIEEFNAVAHELDPIVAKRVRHILTENARTVEAASALEQGDLKRMGELMAESHASMRDDFEITVPQIDTLVEIVKAVIGDKGGVRMTGGGFGGCIVALIPEELVPAVQQAVAEQYEAKTGIKETFYVCKPSQGAGQC,seq_aecf09c272017b25,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",1.33699346624059,0.4962758320933849,0.43839431719145694,2.390443586020371,1.3619010355983643,1.9941901123020802,1.9487588198923966,1.1069011531491901,1.740135272961857,0.2002616049288619,1.1427570944778005,1.0461916658835202 +fold5_WT_idx002707,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSDVAIVKEGWLHKRGEYIKTWRPRYFLLKNDGTFIGYKERPQDVDQREAPLNNFSVAQCQLMKTERPRPNTFIIRCLQWTTVIERTFHVETPEEREEWTTAIQTVADGLKKQEEEEMDFRSGSPSDNSGAEEMEVSLAKPKHRVTMNEFEYLKLLGKGTFGKVILVKEKATGRYYAMKILKKEVIVAKDEVAHTLTENRVLQNSRHPFLTALKYSFQTHDRLCFVMEYANGGELFFHLSRERVFSEDRARFYGAEIVSALDYLHSEKNVVYRDLKLENLMLDKDGHIKITDFGLCKEGIKDGATMKTFCGTPEYLAPEVLEDNDYGRAVDWWGLGVVMYEMMCGRLPFYNQDHEKLFELILMEEIRFPRTLGPEAKSLLSGLLKKDPKQRLGGGSEDAKEIMQHRFFAGIVWQHVYEKKLSPPFKPQVTSETDTRYFDEEFTAQMITITPPDQDDSMECVDSERRPHFPQFSYSASGTA,seq_f5b60107549b1019,syringaldazine,1.6110056964910313,0.6419196334518826,1.9783432753786037,2.5839446529530394,0.04692793469447487,1.8983450498574013,2.193562418838258,0.4844572213896975,1.4516080856311167,2.1550498639231277,1.4016206945800667,1.9161977676645274 +fold5_WT_idx002711,test,Cc1[nH]c(=N)[nH]c(=N)c1OCCCOc1cc(Cl)c(Cl)cc1Cl,MQSTANYLWHTDDLLGQGATASVYKARNKKSGELVAVKVFNTTSYLRPREVQVREFEVLRKLNHQNIVKLFAVEETGGSRQKVLVMEYCSSGSLLSVLESPENAFGLPEDEFLVVLRCVVAGMNHLRENGIVHRDIKPGNIMRLVGEEGQSIYKLTDFGAARELDDDEKFVSVYGTEEYLHPDMYERAVLRKPQQKAFGVTVDLWSIGVTLYHAATGSLPFIPFGGPRRNKEIMYRITTEKPAGAIAGAQRRENGPLEWSYTLPITCQLSLGLQSQLVPILANILEVEQAKCWGFDQFFAETSDILQRVVVHVFSLSQAVLHHIYIHAHNTIAIFQEAVHKQTSVAPRHQEYLFEGHLCVLEPSVSAQHIAHTTASSPLTLFSTAIPKGLAFRDPALDVPKFVPKVDLQADYNTAKGVLGAGYQALRLARALLDGQELMFRGLHWVMEVLQATCRRTLEVARTSLLYLSSSLGTERFSSVAGTPEIQELKAAAELRSRLRTLAEVLSRCSQNITETQESLSSLNRELVKSRDQVHEDRSIQQIQCCLDKMNFIYKQFKKSRMRPGLGYNEEQIHKLDKVNFSHLAKRLLQVFQEECVQKYQASLVTHGKRMRVVHETRNHLRLVGCSVAACNTEAQGVQESLSKLLEELSHQLLQDRAKGAQASPPPIAPYPSPTRKDLLLHMQELCEGMKLLASDLLDNNRIIERLNRVPAPPDV,seq_325d44db452319f1,syringaldazine,2.795188841783834,1.5328447446943372,2.0678705291416506,2.2129062198567913,2.0539818329776582,3.007880038750986,3.607991699880862,1.8325210661178513,5.127480285166279,2.6689987565404563,4.019557122214802,1.352700867190999 +fold5_WT_idx002796,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MLIAIEGVDGAGKRTLVEKLSGAFRAAGRSVATLAFPRYGQSVAADIAAEALHGEHGDLASSVYAMATLFALDRAGAVHTIQGLCRGYDVVILDRYVASNAAYSAARLHENAAGKAAAWVQRIEFARLGLPKPDWQVLLAVSAELAGERSRGRAQRDPGRARDNYERDAELQQRTGAVYAELAAQGWGGRWLVVGADVDPGRLAATLAPPDVPS,seq_fbd42ef49aea6e8f,syringaldazine,0.07323108712360918,0.1563237207560844,-0.2044605192525638,0.2641388359177127,0.17503572332029038,0.46083331932262417,0.40510050378695717,0.26158205389292266,0.4997881665964208,-0.37717384532790377,-0.5213974566392862,-0.23113591038108272 +fold5_WT_idx002800,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MRGLLVGRMQPFHRGHLQVIKSILEEVDELIICIGSAQLSHSIRDPFTAGERVMMLTKALSENGIPASRYYIIPVQDIECNALWVGHIKMLTPPFDRVYSGNPLVQRLFSEDGYEVTAPPLFYRDRYSGTEVRRRMLDDGDWRSLLPESVVEVIDEINGVERIKHLAKKEVSELGGIS,seq_bab0dcb267f46953,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",0.6211307301996009,0.3435971683889851,0.08412743727789451,1.1151347332301105,0.14410872602984237,0.5723968425131438,0.5585836602851346,0.35766203753192827,0.7837517710267461,1.0505909369737736,-0.18272593259930436,1.7276770897267384 +fold5_WT_idx002882,test,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS,MIYGIGLDITELKRIASMAGRQKRFAERILTRSELDQYYELSEKRKNEFLAGRFAAKEAFSKAFGTGIGRQLSFQDIEIRKDQNGKPYIICTKLSQAAVHVSITHTKEYAAAQVVIERLSS,seq_56d24547678c0811,syringaldazine,1.8032269464237412,0.6110482756514455,3.2646238405847803,1.1595108943018126,1.8511791996030706,2.096983550901732,1.2362955505535655,1.6322972945754801,1.4719191711862392,2.098199133813273,1.9694044344217434,1.251856394295719 +fold5_WT_idx002897,test,O=S([O-])(O)=S,MSQSISSSTKAEEVVSVDVSQAKTLLQSGHQYLDVRTQDEFRRGHCEAAKIVNIPYMLNTPQGRVKNQEFLEQVSSLLNPADDILVGCQSGARSLKATTELVAAGYKKVRNVGGGYLAWVDHSFPINTEEEEPSAN,seq_f08f00e3bbea4c31,cu2+,0.8239542057437598,0.06536437086450131,0.6640898568464952,0.8458064606139934,0.41904101787738657,0.8378785789479386,0.6476546726219857,1.1540037228743547,0.8290774384117157,0.7262411331589079,1.0667022405095659,1.049046935575255 +fold5_WT_idx002933,test,CCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1,MKIVPPKPFFFEAGERAVLLLHGFTGNSADVRMLGRFLESKGYTCHAPIYKGHGVPPEELVHTGPDDWWQDVMNGYEFLKNKGYEKIAVAGLSLGGVFSLKLGYTVPIEGIVTMCAPMYIKSEETMYEGVLEYAREYKKREGKSEEQIEQEMEKFKQTPMKTLKALQELIADVRDHLDLIYAPTFVVQARHDEMINPDSANIIYNEIESPVKQIKWYEQSGHVITLDQEKDQLHEDIYAFLESLDW,seq_d22f1b1f1403170f,syringaldazine,1.6279323354562378,0.03796044545178967,1.5834038983072392,1.5360144154087751,1.828514973490298,1.7559269103667687,1.6990680743816653,1.5476894616904104,1.5470764486585593,1.6301286994353035,1.631393017056929,1.5201074557664283 +fold5_WT_idx002973,test,O=C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H]1O,MAAPAPRLISVFSSPQELGASLAQLVVQQAACCLADAGARFTLGLSGGSLVSMLARELPAAAAPAGPASLARWTLGFCDERLVPFEHAESTYGLYRTHLLSKLPIFDSQVITINPALPVEEAAEDYAKKLRQAFQGDSIPVFDLLILGVGPDGHTCSLFPDHPLLQEREKIVAPISDSPKPPPQRVTLTLPVLNAARTVIYVATGEGKAAILKRILEDKEENPLPAALVQPSAGKLCWFLDEAAARLLTVPFEKHSTL,seq_b16caab46614c259,dopamine,2.6908407385813673,0.45743177056286033,2.834936863869512,2.533972677983751,1.771487107628074,2.0754257021664735,2.5812545964149565,2.736586240574928,2.7615406002273133,2.716374663341111,3.5452196030371255,3.3516093305704304 +fold5_WT_idx003058,test,O=C([O-])COP(=O)([O-])[O-],MNKFEDIRGVAFDLDGTLVDSAPGLAAAVDMALYALELPVAGEERVITWIGNGADVLMERALTWARQERATQRKTMGKPPVDDDIPAEEQVRILRKLFDRYYGEVAEEGTFLFPHVADTLGALQAKGLPLGLVTNKPTPFVAPLLEALDIAKYFSVVIGGDDVQNKKPHPDPLLLVAERMGIAPQQMLFVGDSRNDIQAAKAAGCPSVGLTYGYNYGEAIDLSQPDVIYQSINDLLPALGLPHSENQESKND,seq_84715e84f08eae18,h2o2,1.3634452756975037,0.18512167751414332,1.1850130097173668,1.265303171070765,1.0394509717009877,1.3898688165361037,1.7844273169293672,1.5989657863646087,1.1508656426762407,1.084816372793465,0.9254422590259127,2.2102994101602205 +fold5_WT_idx003087,test,N[C@@H](CO)C(=O)O,MPNITWCDLPEDVSLWPGLPLSLSGDEVMPLDYHAGRSGWLLYGRGLDKQRLTQYQSKLGAAMVIVAAWCVEDYQVIRLAGSLTARATRLAHEAQLDVAPLGKIPHLRTPGLLVMDMDSTAIQIECIDEIAKLAGTGEMVAEVTERAMRGELDFTASLRSRVATLKGADANILQQVRENLPLMPGLTQLVLKLETLGWKVAIASGGFTFFAEYLRDKLRLTAVVANELEIMDGKFTGNVIGDIVDAQYKAKTLTRLAQEYEIPLAQTVAIGDGANDLPMIKAAGLGIAYHAKPKVNEKAEVTIRHADLMGVFCILSGSLNQK,seq_04a1c772d1f67ebf,h2o2,0.5062909990291924,0.5050576515537835,0.21034670615863238,0.07031273830635709,1.169988334812413,2.0861520129389297,0.42805813274615834,0.06847653378067642,0.9249771502446229,-0.2610549445708098,0.2713888699822503,0.09426445589269394 +fold5_WT_idx003131,test,CCCCCCCCCCCCCCCCOCC(O)COP(=O)([O-])OCC[N+](C)(C)C,MKGKLLKGVLSLGVGLGALYSGTSAQAEASTNQNDTLKVMTHNVYMLSTNLYPNWGQTERADLIGAADYIKNQDVVILNEVFDNSASDRLLGNLKKEYPNQTAVLGRSSGSEWDKTLGNYSSSTPEDGGVAIVSKWPIAEKIQYVFAKGCGPDNLSNKGFVYTKIKKNDRFVHVIGTHLQAEDSMCGKTSPASVRTNQLKEIQDFIKNKNIPNNEYVLIGGDMNVNKINAENNNDSEYASMFKTLNASVPSYTGHTATWDATTNSIAKYNFPDSPAEYLDYIIASKDHANPSYIENKVLQPKSPQWTVTSWFQKYTYNDYSDDYPVEATISMK,seq_b5f843534a0cceeb,h2o2,2.737266365778202,1.5346913274936682,1.729553724170071,2.0825845327021386,3.4264503297201605,0.7994280364649266,4.874860235474386,1.6464659169466835,2.0039152728873684,4.038574798510136,3.245417192964628,3.5254136179415236 +fold5_WT_idx003132,test,CCCCCCCCCCCCCCCCOCC(O)COP(=O)([O-])OCC[N+](C)(C)C,MKGKLLKGVLSFGIGLGVLYGGSSVQADTSTDQNNTLKVMTHNVYMLSTNLYPNWGQSQRADLIGAADYIKNQDVVILNEVFDNSASDRLLGNLKKEYPNQTAVLGRSNGNEWDKTLGSYSSSTPEDGGVAIVSKWPIVEKIQYVFAKGCGPDNLSNKGFVYTKIKKNDRFVHVIGTHLQAEDSMCGKTSPASVRTNQLKEIQDFIKNKNIPNDEYVLFGGDMNVNKINAENNSDSEYASMFKTLHASIPSYTGHTATWDATTNSIAKYNFPDSPAEYLDYIIASKDHANPSFIENKVLQPKSPQWTVTSWLKKYTYDDYSDHYPVAATISMK,seq_67ce365a551b1cbe,h2o2,2.686885218161386,1.6038277547344189,1.9654895453230625,1.9659843518183102,3.8988114077574227,0.7353493520979604,5.020353435712771,1.647071669501318,1.9814944219492427,3.9932918983197307,2.6029420396956033,3.0580640594384394 +fold5_WT_idx003133,test,CCCCCCCCCCCCCCCCOCC(O)COP(=O)([O-])OCC[N+](C)(C)C,MKGKLLKGVLSLGVGLGALYSGTSAQAEASTNQNDTLKVMTHNVYMLSTNLYPNWGQTERADLFGAADYIKNQDVVILNEVFDNSASDRLLGNLKKEYPNQTAVLGRSSGSEWDKTLGNYSSSTPEDGGVAIVSKWPIAEKIQYVFAKGCGPDNLSNKGFVYTKIKKNDRFVHVIGTHLQAEDSMCGKTSPASVRTNQLKEIQDFIKNKNIPNNEYVLIGGDMNVNKINAENNNDSEYASMFKTLNASVPSYTGHTATWDATTNSIAKYNFPDSLAEYLDYIIASKDHANPSYIENKVLQPKSPQWTVTSWFKNIRIMITLIIIQVEATISMK,seq_b90b25e682fc31d2,h2o2,2.2515391122088584,1.025025997877866,1.303307417986782,1.9659904187924226,3.174554935329649,0.869068743672844,1.9635890905469435,1.6942373208384645,2.0935806746347168,4.509614071859591,2.2533482714569066,2.6881001769702624 +fold5_WT_idx003296,test,OC1OC[C@@H](O[C@@H]2OC[C@@H](O[C@@H]3OC[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,MMTRTAILTALAALLPTATWAQDNQTYANYSSQSQPDLFPRTVATIDLSFPDCENGPLSTNLVCNTSADPWARAEALVSLFTLEELINNTQNTAPGVPRLGLPQYQVWNEALHGLDRANFSDSGEYSWATSFPMPILSMASFNRTLINQIASIIATQARAFNNAGRYGLDSYAPNINGFRSPLWGRGQETPGEDAFFLSSAYAYEYITGLQGGVDPEHVKIVATAKHFAGYDLENWGNVSRLGSNAIITQQDLSEYYTPQFLASARYAKTRSLMCSYNAVNGVPSCSNSFFLQTLLRESFNFVDDGYVSSDCDAVYNVFNPHGYALNQSGAAADSLLAGTDIDCGQTMPWHLNESFYERYVSRGDIEKSLTRLYANLVRLGYFDGNNSVYRNLNWNDVVTTDAWNISYEAAVEGITLLKNDGTLPLSKKVRSIALIGPWANATVQMQGNYYGTPPYLISPLEAAKASGFTVNYAFGTNISTDSTQWFAEAISAAKKSDVIIYAGGIDNTIEAEGQDRTDLKWPGNQLDLIEQLSKVGKPLVVLQMGGGQVDSSSLKANKNVNALVWGGYPGQSGGAALFDILTGKRAPAGRLVSTQYPAEYATQFPANDMNLRPNGSNPGQTYIWYTGTPVYEFGHGLFYTEFQESAAAGTNKTSTLDILDLVPTPHPGYEYIELVPFLNVTVDVKNVGHTPSPYTGLLFANTTAGPKPYPNKWLVGFDRLATIHPAKTAQVTFPVPLGAIARADENGNKVIFPGEYELALNNERSVVVSFSLTGNAATLENWPVWEQAVPGVLQQ,seq_733deeb2f3d732c3,l-cysteine,-2.447499480637642,0.5631508496141944,-2.4099584770326987,-2.55523127703119,-2.427438523495565,-2.583902802101341,-1.4996398436030205,-2.6729464881900378,-2.442249499183262,-2.4666928405899022,-2.751484164287579,-2.6654508908618286 +fold5_WT_idx003347,test,N[C@@H](CCSC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O)C(=O)O,MNTGEMKINWVSRYMPLLNKIAEEYSREKPLSGFTVGMSIHLEAKTAYLAITLSKLGAKVVITGSNPLSTQDDVAEALRSKGITVYARRTHDESIYRENLMKVLDERPDFIIDDGGDLTVISHTEREEVLENLKGVSEETTTGVRRLKALEETGKLRVPVIAVNDSKMKYLFDNRYGTGQSTWDAIMRNTNLLVAGKNVVVAGYGWCGRGIALRAAGLGARVIVTEVDPVKAVEAIMDGFTVMPMKEAVKIADFVITASGNTDVLSKEDILSLKDGAVLANAGHFNVEIPVRVLEEIAVEKFEARPNVTGYTLENGKTVFLLAEGRLVNLAAGDGHPVEIMDLSFALQIFAVLYLLENHRKMSPKVYMLPDEIDERVARMKLDSLGVKIDELTEKQRRYLRSWQ,seq_0b5f215cad8e74a1,l-tryptophan,-0.5430895496091094,0.38611642980883726,-0.8166077640601096,-0.6667981603871017,0.0819733630921512,-1.36792702912193,-0.729724915341413,-0.4282844222585179,-0.9679186951795021,0.5393719402767898,-0.20932125956125558,-0.8656585535502058 +fold5_WT_idx003491,test,Cc1onc(-c2ccccc2)c1C(O)=N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O,MKVKYALLSAGALQLLVVGCGSSHHETHYGYATLSYADYWAGELGQSRDVLLAGNAEADRAGDLDAGMFDAVSRATHGHGAFRQQFQYAVEVLGEKVLSKQETEDSRGRKKWEYETDPSVTKMVRASASFQDLGEDGEIKFEAVEGAVALADRASSFMVDSEEYKITNVKVHGMKFVPVAVPHELKGIAKEKFHFVEDSRVTENTNGLKTMLTEDSFSARKVSSMESPHDLVVDTVGTGYHSRFGSDAEASVMLKRADGSELSHREFIDYVMNFNTVRYDYYGDDASYTNLMASYGTKHSADSWWKTGRVPRISCGINYGFDRFKGSGPGYYRLTLIANGYRDVVADVRFLPKYEGNIDIGLKGKVLTIGGADAETLMDAAVDVFADGQPKLVSDQAVSLGQNVLSADFTPGTEYTVEVRFKEFGSVRAKVVAQ,seq_6e0273c73310973e,fad,1.2261517992137034,0.7677623859256977,1.7371797117124048,0.38944442844295457,1.9077788962266933,1.4660367424911291,1.0522746466132555,1.1423936976472455,2.1500822056280255,0.2597691724070682,1.7396371843330733,0.4169213066351827 +fold5_WT_idx003840,test,N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(O)n1,MILSDKDIIDYVTSKRIIIKPFNKDFVGPCSYDVTLGDEFIIYDDEVYDLSKELNYKRIKIKNSILVCPLNYNLTEEKINYFKEKYNVDYVVEGGVLGTTNEYIELPNDISAQYQGRSSLGRVFLTSHQTAGWIDAGFKGKITLEIVAFDKPVILYKNQRIGQLIFSKLLSPADVGYSERKTSKYAYQKSVMPSLIHLDNHKKD,seq_3e1b7ba21bf5ca6f,nadph,0.7199221005149781,0.09166381326866735,1.11259339215173,0.48438536255697057,0.5156730961606373,0.6033376148185852,1.0638296339420115,0.41256546786882753,0.7027941679270198,1.1726471986495768,0.45627085533136913,0.675124215743053 +fold5_WT_idx003853,test,[Mg+2],MALAIRSSLRAAAMGRKAFRQAVPVRVAPAQRVRSVTTASAEITAYSVEEKGPKDSLEYRMFFKQGAKEVSCWHEIPLYAGDGHLHYICEIPKETSAKMEVATDEPRTPIKQDVKKGKLRFYPYNINWNYGMLPQTWEDPGHTDATLGAAGDNDPVDVVEIGAAAAKRGGVYKVKPVGVLAMIDDGELDWKVIAISADDPKAALCNDVEDVEKHFPGEIQKVLEWFRDYKIPDGKPANKFGYDNKCMNKEFTLNVIKETHEAYVKLKSGARANSEELSLI,seq_7b8047d1e7b624b6,2-methylpropanal,2.19419555110004,2.0738473921583758,4.232134347094906,2.244340406237192,4.944541322870659,0.43292344815008255,1.9008716959288126,1.1017466618889982,0.4901737531533356,1.7507560084388953,3.1965368755012364,1.6479309917362805 +fold5_WT_idx003975,test,Cc1ncc(COP(=O)(O)O)c(C=O)c1O,MMEPSEYHEYQARGKEMVDYICQYLSTVRERQVTPNVKPGYLRAQIPSSAPEEPDSWDSIFGDIEQIIMPGVVHWQSPHMHAYYPALTSWPSLLGDMLADAINCLGFTWASSPACTELEMNIMDWLAKMLGLPDFFLHHHPSSQGGGVLQRTVSESTLIALLAARKNKILEMKAHEPNADESSLNARLVAYASDQAHSSVEKAGLISLVKIKFLPVDDNFSLRGEALQKAIEEDKQQGLVPVFVCATLGTTGVCAFDKLSELGPICAREGLWLHVDAAYAGTAFLRPELRGFLKGIEYADSFTFNPSKWMMVHFDCTGFWVKDKYKLQQTFSVNPIYLRHANSGVATDFMHWQIPLSRRFRSIKLWFVIRSFGVKNLQAHVRHGTDMAKYFESLVRSDPVFEIPAERHLGLVVFRLKGPNCLTESVLKEIAKTGQVFLIPATIQDKLIIRFTVTSQFTTKDDILRDWNLIREAANLVLSQHCTSQPSPRAKNLIPPPVTRDSKDLTNGLSLESVNEGGDDPVQVRKIFRLPGDSLETTMDPFDDCFSEEASDTTKHKLSSFLFSYLSVQNKKKTMRSLSCNSMPMSAQKSPPPDASVKHGGFFRARIFSGFPEEMMMMKKGGFKKLIKFYSVPSFPECSSQCGTLQLPCCPLQAMV,seq_5f0f1e356556849a,propanal,-0.6434300160893811,0.30416785402791185,-0.9012231557981721,-0.5235244780880027,-0.1569766004209866,-0.5219002198218944,-0.6711224210504939,-1.008073510365894,-0.7014620656258294,-0.8111466916900482,-0.2740960546136967,-0.8647749634187928 +fold5_WT_idx004023,test,C[C@@H](C(=O)O)C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MRRCEVNSKPISEYFGIPCENREMAKCLLTSSLSVRTKLLQTGVSLYNTSHGFHEEEVKKILEQFPGGSIDLLKKQNGIGILTLNNPNKMNAFSGVMMLQLLERVIELENWTEGKGLIIHGAKNTFCSGSDLNAVKALSTPESGVALSMFMQNTLTRFMRLPLISVALVQGWAMGGGAELTTACDFRLMTEESVIRFVHKEMGIVPSWGGTSRLVEIIGSRQALKVLSGTLKLDSKEALNIGLTDEVLQPSDETTALEQAQEWLEKFVSGPPQVIRGLKKSVCSARELYIEEALQNERDVLETLWGGPANLEAIAKKGKHTK,seq_e0d98139b646a5aa,hexanal,0.6995076955096275,0.0812605599208614,0.5970430545828355,0.7125802717645614,0.7144359204449799,0.7296066627246238,0.7028923832866292,0.6818063412472161,0.7778875183893258,0.680391020618272,0.8167629231127547,0.5816708589250762 +fold5_WT_idx004042,test,N=c1nc(O)c2c([nH]1)NCC([C@H](O)[C@H](O)CO)=N2,MIFKSLKIFPFYQIYGFRFLKGMIFKKKIHLSKLNKNHDLIHIHSLTLKSIVGKNSWAQRLLQPVVLTLSMGINASLSGNMDDLSYSIDYATVYKEVFKLVENSKFENLLDLSDKISKVVLGDKCKGNWVKVIAETPKGHLLAETGLQIIRRKDGIREIDDQFFIKNLSLYTIIGINPEERVNKQNIIIDLILFKSSINLECKDDFIINTYNIEKLLKEIVKHVEESTFKTIEALALSIARISCISHNIEKIIVKVKKSCALAFAESAGVEIVRSRSCFSSNNYIKSENSIDNEAVYISLGSNLGNRIKFILDAIEKMSIKGIKVLKTSMLYESKPMYFKDQPAFYNAVCKVQTSLHPEQLLFELQLIEKELGRVKVIDKGPRCIDLDIVFYGRKIINSESLIIPHPRVLERSFVLKPLLDISGDLVHPVTGLSIASYFEKIVDHDIKPVLPFLYKNKSIDFSFRSYKAPTYIMAILNLTPDSFFDGGIHSYDSVLIDVEKFINAGATIIDIGGQSTRPGSYIIPLEEEIFRVIPAIKYLQKTYPDILISIDTFRSEVAEQAVKAGASLVNDISGGRYDPKMFNTVARLKVPICIMHMRGNFLNMDNLTDYGTDIIEQITIELEKLLNSAEKSGIPRWNIILDPGLGFSKTLHQNIELLRRFNELKSKNCFNGLPWLLGPSRKRFTGFITGDNMPKDRIWGTVAAVVASISGGCDIIRVHDVYEMYKISKMSDAIWKEIY,seq_1113f6f0ff7300a1,feruloyl-coa,0.039238597001960515,0.1038952836882838,0.2782369421471813,-0.21637665316123045,0.12314454563028898,-0.003332669108825681,-0.057984767583716734,-0.0582311265161245,0.2999649645333682,0.26752813608691883,-0.20062619161341078,-0.03993721039484399 +fold5_WT_idx004104,test,O=C=O,MPFHAEPLKPSDEIDMDLGHSVAAQKFKEIREVLEGNRYWARKVTSEEPEFMAEQVKGQAPNFLWIGCADSRVPEVTIMARKPGDVFVQRNVANQFKPEDDSSQALLNYAIMNVGVTHVMVVGHTGCGGCIAAFDQPLPTEENPGGTPLVRYLEPIIRLKHSLPEGSDVNDLIKENVKMAVKNVVNSPTIQGAWEQARKGEFREVFVHGWLYDLSTGNIVDLNVTQGPHPFVDDRVPRA,seq_c24aab0f336ff5f4,nad+,6.769098849592666,0.12246631697148302,7.123043334480229,6.917948180559821,7.235059966151296,7.065849472227941,6.693967829188636,6.581549782640218,6.329640265129641,6.709965942630559,6.516904084840205,6.517059638078108 +fold5_WT_idx004127,test,O=C(O)[C@@H](CO)OP(=O)(O)O,MPYIVDVYAREVLDSRGNPTVEVEVYTETGAFGRALVPSGASTGEYEAVELRDGDKDRYLGKGVLTAVNNVNEIIAPELLGFDVTEQNAIDQLLIELDGTENKGKLGANAILGVSMACARAAADFLQIPLYQYLGGFNSKTLPVPMMNIVNGGEHADNNVDIQEFMIMPVGAPNFREALRMGAQIFHSLKSVLSAKGLNTAVGDEGGFAPNLGSNEEALQTIVEAIEKAGFKPGEEVKLAMDAASSEFYNKEDGKYHLSGEGVVKTSAEMVDWYEELVSKYPIISIEDGLDENDWEGHKLLTERLGKKVQLVGDDLFVTNTKKLSEGIKNGVGNSILIKVNQIGTLTETFDAIEMAKRAGYTAVISHRSGETEDSTIADIAVATNAGQIKTGAPSRTDRVAKYNQLLRIEDQLAETAQYHGINSFYNLNK,seq_f4f1d76504ebf4ce,prephenate,3.264643682573886,1.3290022993056088,2.116219737723711,4.2498562768535395,4.300541767761905,2.455319530460886,2.027427184579839,2.7503119241066165,4.195991492592996,3.5164486193749647,3.5040234563923933,3.5302968358920093 +fold5_WT_idx004169,test,Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)c(=O)nc1O,MKVLVTGGAGFIGSNFVNYMVHKYPNYTFVNVDALTYAGNLENLKPVENAPNYTFVKADITDREKMEKLVADGVDVIVNFAAESHVDRSITEPDTFVKTNIMGTQILLDIARKCNINKYVQISTDEVYGTLGETGYFTEETPLAPNSPYSASKASADLLVRAYHETYGLPVNITRCSNNYGPYHFPEKLIPLMIINALHDKELPVYGDGLNIRDWLYVEDHCAAIDLVIHKGKDGEVYNVGGNNERTNIEIVKRILKELGKSENLIRFVKDRPGHDRRYAIDATKLKTELGWQPKYDFETGIVKTIQWYLDNRDWWERIISGDYQTYYEQQYKQRLEEVQR,seq_06556266b1195919,l-arogenate,0.2956640020451543,0.2897712157503619,0.27497604302025946,0.21361949058729923,0.2545374018208847,0.20631191972728413,0.722915909187604,0.4082602535258052,0.19631091073705764,0.07076079926336021,0.38341261294264617,0.22553467963934182 +fold5_WT_idx004185,test,N[C@@H](CC1(C(=O)O)C=CC(O)C=C1)C(=O)[O-],MQTISPAFSCDLKSVIQPNLTAKKARYSHVNGKRVSVRCSYRSESFSFPNGVGSSRADWQSSCAILASKVVSAENSSSVAVVNGHSNGSVDLSLVPSKSQHNGKPGLIQPLTITDLSPAPSHGSTLRVAYQGVPGAYSEAAAGKAYPNSEAIPCDQFDVAFQAVELWIADRAVLPVENSLGGSIHRNYDLLLRHRLHIVGEVQIPVHHCLLALPGVRTDCITRVISHPQALAQTEGSLNKLTPKAAIEAFHDTAAAAEYIAANNLHDTAAVASARAAELYGLQILADGIQDDAGNVTRFLMLARDPIIPRTDRPFKTSIVFAAQEHKGTSVLFKVLSAFAFRNISLTKIESRPHQNCPVRVVGDENVGTSKHFEYTFYVDFEASMAEARAQNALAEVQEYTSFLRVLGSYPMDMTPWSTLPSEDV,seq_8c262d692b8add4a,rb+,0.09164295616208326,0.1495232576115513,0.2700256407908711,0.23520483962324834,-0.0326961276035872,0.13291217503436492,0.26078708136699014,-0.11358500481623512,-0.21955296275564817,0.13471252473762618,0.23811052238880803,0.010510872854394449 +fold5_WT_idx004214,test,N[C@@H](CC(=O)O)C(=O)O,MSNNIRIEEDLLGTREVPADAYYGVHTLRAIENFYISNNKISDIPEFVRGMVMVKKAAAMANKELQTIPKSVANAIIAACDEVLNNGKCMDQFPVDVYQGGAGTSVNMNTNEVLANIGLELMGHQKGEYQYLNPNDHVNKCQSTNDAYPTGFRIAVYSSLIKLVDAINQLREGFERKAVEFQDILKMGRTQLQDAVPMTLGQEFRAFSILLKEEVKNIQRTAELLLEVNLGATAIGTGLNTPKEYSPLAVKKLAEVTGFPCVPAEDLIEATSDCGAYVMVHGALKRLAVKMSKICNDLRLLSSGPRAGLNEINLPELQAGSSIMPAKVNPVVPEVVNQVCFKVIGNDTTVTMAAEAGQLQLNVMEPVIGQAMFESVHILTNACYNLLEKCINGITANKEVCEGYVYNSIGIVTYLNPFIGHHNGDIVGKICAETGKSVREVVLERGLLTEAELDDIFSVQNLMHPAYKAKRYTDESEQ,seq_97cf9decf4e2e529,l-dihydroorotate,2.049464925994473,0.09619036024424066,1.858915586182535,1.770310064920937,1.8389565343138305,2.1357586764997674,2.0052577649623133,1.7755851994532366,2.1689123030188298,2.1120047820529377,2.723599733299054,2.105348615241289 +fold5_WT_idx004256,test,NCCO/C=C/[C@H](N)C(=O)O,MVQLSRKATCNSHGQVSSYFLGWEEYEKNPYDVTKNPQGIIQMGLAENQLCFDLLESWLAQNTDAACFKRDGQSVFRELALFQDYHGLSSFKNAFADFMSENRGNRVSFDSNNLVLTAGATSANETLMFCLADPGDAFLLPTPYYPGFDRDLKWRTGVEIVPIQSSSTNGFRITKLALEEAYEQAKKLDLNVKGILITNPSNPLGTTTTQTELNILFDFITKNKNIHLVSDEIYSGTVFNSSEFISVMEILKNNQLENTDVLNRVHIVCSLSKDLGLPGFRVGAIYSNDKDVISAATKMSSFGLVSSQTQYLLSSLLSDKKFTKNYLRENQKRLKNRQRKLVLGLEAIGIKCLKSNAGLFCWVDMRPLLRSKTFEAEMDLWKKIVYEVKLNISPGSSCHCEEPGWFRVCFANMIDETLKLALKRLKMLVDDENSSRRCQKSKSERLNGSRKKTMSNVSNWVFRLSFHDREAEER,seq_bda0af09a7a9a520,octanoyl-coa,0.3205351173424923,0.41979668661870034,0.1510647107671037,-0.2943624335317109,0.21055119302380398,-0.0893142240667314,-0.3074055327464381,-0.027569435019861865,1.7517181708579956,0.6707320497259663,0.38715006791318185,0.7527866065016143 +fold5_WT_idx004264,test,N[C@@H](CCSC[C@H]1OC(O)[C@H](O)[C@@H]1O)C(=O)O,MPLLDSFTVDHTRMEAPAVRVAKTMNTPHGDAITVFDLRFCVPNKEVMPERGIHTLEHLFAGFMRNHLNGNGVEIIDISPMGCRTGFYMSLIGTPDEQRVADAWKAAMEDVLKVQDQNQIPELNVYQCGTYQMHSLQEAQDIARSILERDVRINSNEELALPKEKLQELHI,seq_2735f6ee2087dab1,myristoyl-coa,0.05348755456439486,0.43782462984957904,0.629004620147367,-0.12138594002191361,-0.31265664802876725,-0.36979759831010595,0.5524726260162904,-0.03834587292269098,-0.5697507430236192,-0.6843065525486905,0.7325646358449325,0.7170770184911461 +fold5_WT_idx004280,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MTLPNPGSVLASLTELTQVNRTHALLRRVKDLSVNEFVCLLDFITAEFQQFLRAIELINNEALENMLEKVLEAITLKIGQILQAEHTAIFLVDYDKCQLWSKVPQDNGQKFLEIRTPITVGIPGHVASTGQYLNISETATHPLFSPELERQMGYKINNILCMPVVSSKDQIVAVVQLANKTGNIPFNRNDEESFRDFAASIGIILETCQSFYVAARNQRGVTALLRATQTLGQSLDLEATLQIVMEQARILMQADRSTLFLYRKEMGELWTKVAAAADTTQLIEIRIPANRGIVGYVASTGDALNISDAYKDPRFDPTTDRKTGYLTRNILCLPVFNSANELIGVTQLINKQQGSFTASDEEFMRAFNIQAGVALENARLFENVLLEKQYQKDILQSLSDAVISTDMAGRIVTINDAALELLGCPLGDANHKSNKLLWEQNLIGRVVWEIVPIENLQMRLEDSLKSGAKHYVPEQSLIVGIYQLQMSESRVLHETQDYSILTVRDRINPDIFLPWNLPQTPQSQFITPEEVQILERSINLTVNPLTNPEGGVRGGLVVLEDISQEKRLKTTMYRYLTPHVAEQVMALGEDALMVGERKEVTVLFSDIRGYTTLTENLGAAEVVSLLNQYFETMVEAVFNYEGTLDKFIGDALMAVFGAPLPLTENHAWQAVQSALDMRQRLKEFNQRRIIQAQPQIKIGIGISSGEVVSGNIGSHKRMDYTVIGDGVNLSSRLETVTKEYGCDIILSEFTYQLCSDRIWVRQLDKIRVKGKHQAVNIYELISDRSTPLDDNTQEFLFHYHNGRTAYLVRDFTQAIACFNSAKHIRPTDQAVNIHLERAYNYQQTPPPPQWDGVWTIFTK,seq_441df2b0d217a41d,l-glutamate,1.19435714536909,0.4366937488230471,0.5819742076307054,0.8996250587908724,0.7097948095720934,1.37783663931521,2.400424255728532,0.4965122492221055,1.4106831625667946,0.9155058452831155,1.390349649099174,1.7608655764823 +fold5_WT_idx004281,test,C[C@@](CO)(OP(=O)(O)O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=N)nc2O)[C@H](O)[C@@H]1O,MNQLPRVGLGTDVHPIEPGRPCWLVGLLFPSADGCAGHSDGDVAVHALCDAVLSAAGLGDIGEVFGVDDPRWQGVSGADMLRHVVVLITQHGYRVGNAVVQVIGNRPKIGWRRLEAQAVLSRLLNAPVSVSATTTDGLGLTGRGEGLAAIATALVVSLR,seq_184f5979a89ea987,l-phenylalanine,0.24592299479115978,0.016694218896740748,0.2068919622358839,0.26218313189373244,0.24500817466185576,0.2943077100905678,0.28793813321179484,0.2715025511529172,0.2857253287274699,0.10629655851964381,0.23531931646265136,0.26405708095508074 +fold5_WT_idx004330,test,CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O,MYKIGIILGTRPEIIKMSPVIRELTTKKFFLIHTNQHYSENMDKIFFEELNLKKPDYNLNIGSGSHGDQTGRMLMEIEKVLLKEKPDFVLVQGDTNTVLAGALAASKLGIKIGHIEAGLRSFDRKMPEETNRVLTDHISEFLFAPTKTAANNILKEGISDEKIHIVGNTIVDATIQNLKIAEKNEKVCKFISKITKNEKYFLLTLHRAENTDNFEILSKLVTSINNISKKYEKNIIFPIHPRTHKKLNEFGLINKLENNHLIKIIEPVGYLEFLGLEKNAELIITDSGGLQEEACILNVPCVTLRENTERPETLDVNSNILAGSDPENILNCVEKMLKSNRHWNNPFGDGNSGKIIVNIVFGEKKP,seq_69262c39b6fb3347,l-valine,0.4937457115132321,0.04120771970737025,0.5886015811799672,0.47595321339710317,0.5435635231784413,0.43984795424297285,0.4662207923345986,0.4010593022764243,0.5876896702144794,0.401814740012033,0.49712421793874045,0.5355821203575611 +fold5_WT_idx004412,test,O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MSGMRVYLGADHAGYELKQRIIEHLKQTGHEPIDCGALRYDADDDYPAFCIAAATRTVADPGSLGIVLGGSGNGEQIAANKVPGARCALAWSVQTAALAREHNNAQLIGIGGRMHTVAEALAIVDAFVTTPWSKAQRHQRRIDILAEYERTHEAPPVPGAPA,seq_8a81ee3a83e544a8,d-alanine,1.7096262727825124,0.1502173653239831,1.7190006702648954,1.9839570166873997,1.7506675400213028,1.6755157327715429,1.9406439933703359,1.8569248230048716,1.5966661048001634,1.6570887907834497,1.5516167831130923,1.3641812730080718 +fold5_WT_idx004437,test,CCCCCCCCCC/C=C/CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MAAVTWSRARCWCPSLLQVLRLPVTKLHLGRPAMRATQQDFENAMNQVKLLKKDPGNEVKLRLYALYKQATEGPCTMPKPGVFDFVNKAKWDAWNALGSLPKETARQNYVDLVSSLSSSSEASSQGKGGADGKAQESKGILVTSEGGITKITFNRPSKKNAITFQMYQDIILALKNASTDDTVITVFTGAGDYYSSGNDLTNFTSASGGMEEAANKGAIVLREFVNTFIDFPKPLVAVVNGPAVGISVTLLGLFDAVYASDRATFHTPFSHLGQSPEACSSYTFPKMMGSAKAAEMLLFGKKLTAREAWAQGLVTEVFPESTFETEVWTRLKTYAKLPPNSMRISKELIRKNEKEKLHAVNEEECTTLRARWLSEECINAIMSFVTRKPKL,seq_0fed1d453dfe9fd5,d-alanine,1.7425873499539093,0.20243664383606674,1.5128468293618416,1.7083189666709555,2.051125680590919,1.5121576807778072,1.8185440507241544,1.7484911871109494,1.8094728303813294,1.7949989695912487,1.8116974207088075,1.6582198836210786 +fold5_WT_idx004482,test,C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O,MQPTHTLTRLTVIGKLIIASSFFLSLAVQAQQCGQTAPLINERLSYMKDVAGYKAENHLPIEDRIQEEKVINSAMAQAESLGLNGESIKPLMVAQINAAKAIQYRYRADWLSQPEPGWQPKPLDDVRANIGELSTKILEQIAEELKTCKPAEMGDKAHFINTIRQHNLTSADVEAIFSTFNQVKLK,seq_f66914101e8c5673,l-pipecolate,1.7745584486244848,0.04489259684461455,1.7664930430767936,1.9664703064988691,1.7957381458470638,1.711501442698078,1.8661431426052788,1.7215282611929306,1.8263001301048367,1.8319486819208364,1.7785676642518276,1.4808936680483349 +fold5_WT_idx004607,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MTEKLSEQLQQLGEQNLEEKADYNMRYYKYLYKKSIEEPDKFWGELAEELITWYEPWKQAFVQEEGLLTKWFVGGKLNASYNAVDRHLNSHRKYKAAIFWESEKGEKKVVTYQDLFYEVNKWANALRELGVKKGDRVTIYMPLTPEGVIAKLAVARLGAIHSVVFAGFGAQALADRIADAGAKVVITADAYYRRGKLVELKKTVDEALNILGDKSPVQKVLVYKRTGTEIPFKEGRDVYFDEVGKYKYIEPVPVEATEPLFILYTSGTTGKPKGIVHSTGGYLVGTAVMLLWSYGLSQENDVLFNTSDIGWIVGHSYITYSPLVMGRSIVIYESAPDYPYPDKWAEMIEKYRATTFGTSATAIRTLMKYGEDYVKQHDLSSLRIIVTNGEPLNYAPWKWGLEVVGGGKVFMSHQWWQTETGGPNIGYIPGVVYLPMKSGPAVGFALPGNKVTVVNEEGKETKPRERGYLVMLPPFPPMMMIGMWNDPDNERLKKTYFSKFPGIYYPGDYAMIDEDGYIWVMGRADETIKVAAHRIGAGEVESIVTSHPAVAEAAAVGIPDPVKGEAVHLFVVLKVGYKPSPQLAREIQEHVRKYMGAIVTPEVHFVDKLPKTRSGKIMRRVIKAVMMGQSAGDITTLEDEASMDEIKKAVEEFKKSLSQ,seq_a407166a001e649e,nadph,0.8629496597850175,0.05483858173146405,0.6900709275441954,0.9157133159060475,0.7227525981795242,0.809823871200783,0.6006350264979091,0.7968450346688181,1.1739196470110993,0.9162592938468841,0.9303765582876385,1.0731003247072737 +fold5_WT_idx004616,test,N[C@@H](CS)C(=O)O,MQSWSAPAIPVVPGRGPALRLFDSADRQVRPVTPGPTATMYVCGITPYDATHLGHAATYLTFDLVHRLWLDAGHTVQYVQNVTDVDDPLFERAERDGIDWRTLGDRETQLFREDMAALRVLPPHDYVAATDAIAEVVEMVEKLLASGAAYIVEDAEYPDVYFRADATAQFGYESGYDRDTMLTLFAERGGDPDRPGKSDQLDALLWRAERPGEPSWPSPFGRGRPGWHVECSAIALTRIGTGLDIQGGGSDLIFPHHEYSAAHAESVTGERRFARHYVHTGMIGWDGHKMSKSRGNLVLVSQLRAQGVDPSAIRLGLFSGHYREDRFWSNEVLDEANARLARWRSATALPEAPDATDVIARVRQYLADDLDTPKALAALDGWCTDALSYGGHDTESPRLVATTVDALLGVDL,seq_7bcda4d1d5d0db5e,nadh,0.16399962389837244,0.03292230817575145,0.06258440787284547,0.18573900942869637,0.14490598610339112,0.0970054352298857,0.34616333133392574,0.37996323978386626,0.375990764160412,0.1681743734333262,-0.17175952878573708,0.05122922042311273 +fold5_WT_idx004798,test,CCO,MRAIVLERFGIENIKIEDIDDESPGIPVKITMAGLNPVDYSTVNGNIMYGVKPMPHVPGSEAIGIAMADGNYIKRGDRVIIYNRIFDGTCEQCIKGNEHLCLNGGILGVASNGVYREMIKLPEMNLFKIPDSIDDHVAASMGVGALTAYRALKTMNIEAGKTILVYGAGNTGIFTAQLARIFGLETYVVSRKKDLERYNINVLDSVPEDFKADYIINPLGGSIFEESLRHIKTGGKIVTFGILTGREAKIDIGSLYANEIKIYGSTGGTRKDLLELIKIISMNRIYLPVEKTFSLWDLKEAMNYFKNRSTGRILLKA,seq_277a7b4efccb3877,2-heptyl-4-hydroxyquinoline-n-oxide,-1.5414061764098843,0.9934023717865843,-1.101759525695229,-0.8973599851673363,-1.9163596080092646,-0.5831605460670856,-2.248086236944994,-3.1034056614136682,-1.8212189113131974,-2.1756185187177968,-0.5362704944883973,-1.0308222762818753 +fold5_WT_idx004837,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MIKMSVLHRFYLFFLFTKFFHCYKISYVLKNAKLAPNHAIKNINSLNLLSENKKENYYYCGENKVALVTGAGRGIGREIAKMLAKSVSHVICISRTQKSCDSVVDEIKSFGYESSGYAGDVSKKEEISEVINKILTEHKNVDILVNNAGITRDNLFLRMKNDEWEDVLRTNLNSLFYITQPISKRMINNRYGRIINISSIVGLTGNVGQANYSSSKAGVIGFTKSLAKELASRNITVNAIAPGFISSDMTDKISEQIKKNIISNIPAGRMGTPEEVANLACFLSSDKSGYINGRVFVIDGGLSP,seq_6fc5c8d3c23b255b,dump,2.3308563024806697,0.12359924034352243,2.1327356325956366,2.3802647947969278,2.3199170011334247,2.404057378636049,1.9674939343278317,2.449840257168487,2.308459470792514,2.4660480293223666,2.4042424710757793,2.4755040549576766 +fold5_WT_idx004913,test,OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO,MSYQQKFRLDGERAVVTGGGRAIGLCCTEALAEAGAAVVVIERSEADAEQALALRNRGYDVEVRVGDVTDAARMDAIATELADGGRPATILVNNAGIGQSGIPAQDLTDADWLRMMDVNLNGVFWCSRAFGRSMISMKRGAIVNLGSMSGTICNRPQPQTAYNVSKAAVHHLTRSLAAEWAHHGIRVNAVAPTYIETPMVVAVEANRERIPLWLADTPMARMGTPEEVASAVLFLASGAASLMTGAIVNVDAGFTCW,seq_63b12378f55bf7c7,"5,6,7,8-tetrahydrofolate",1.1362951166819495,0.1331692419614876,0.9616696051557753,0.7648836680214705,1.1826269483657612,1.1963822705578688,1.3640774133733657,1.2428310740931066,1.1455749180096437,0.9885082529009565,1.2592443276980778,1.2571526886434685 +fold5_WT_idx004984,test,CC1=CC(=O)c2ccccc2C1=O,MSSNTRVALVTGANKGIGFAIVRDLCRQFAGDVVLTARDVARGQAAVKQLQAEGLSPRFHQLDIIDLQSIRALCDFLRKEYGGLDVLVNNAAIAFQLDNPTPFHIQAELTMKTNFMGTRNVCTELLPLIKPQGRVVNVSSTEGVRALNECSPELQQKFKSETITEEELVGLMNKFVEDTKNGVHRKEGWSDSTYGVTKIGVSVLSRIYARKLREQRAGDKILLNACCPGWVRTDMGGPKAPKSPEVGAETPVYLALLPSDAEGPHGQFVTDKKVVEWGVPPESYPWVNA,seq_cc8d5e34c03da5c7,d-glucosamine 1-phosphate,0.3028599626488731,1.907662272315782,0.6901756574415814,-0.8267453794264611,0.6580815633031971,0.8582465299530426,-0.03878617610951729,1.2618548173625532,0.11630477825779084,-0.42649943890772224,-0.2286500423323955,0.9646173169466614 +fold5_WT_idx005147,test,CC(C)[C@@H]1CC[C@@H](C)CC1=O,MADTFTQRYALITGANKGIGFEICRQLASKGMKVILASRNEKRGIEARERLLKESRSISDDDVVFHQLDVVDPASAVAVAHFIETKFGRLDILVNNAGFTGVAIEGDISVYQECIEANIIAAQSGQLQPNEWAKGVFSSEDTSLNEEKVEEVLHEFMKDFIGGKLQQNHWPPNLAAYKVSKAAVNAYTRIIARKYPSFCINSVCPGFVRTDICYNLGVLSEAEGAEAPVKLALLPNGGPSGSFFSREEALSLY,seq_25a571dd1a060be2,udp-d-galactose,1.5450988663862062,0.24507140990956877,0.9731900554884559,1.6136201644991868,1.9391887152520517,1.5612011103320946,1.2955380608840663,1.8250630641374217,1.6522728068411623,1.5203207447169929,1.493874257537984,1.576719684172644 +fold5_MD_idx005373,test,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O,MAEVLRTLAGKPKCHALRPMILFLIMLVLVLFGYGVLSPRSLMPGSLERGFCMAVREPDHLQRVSLPRMVYPQPKVLTPCRKDVLVVTPWLAPIVWEGTFNIDILNEQFRLQNTTIGLTVFAIKKYVAFLKLFLETAEKHFMVGHRVHYYVFTDQPAAVPRVTLGTGRQLSVLEVRAYKRWQDVSMRRMEMISDFCERRFLSEVDYLVCVDVDMEFRDHVGVEILTPLFGTLHSGFYGSSREAFTYERRPQSQAYIPKDEGDFYYLGGFFGGSVQEVQRLTRACHQAMMVDQANGIEAVWHDESHLNKYLLRHKPTKVLSPEYLWDQQLLGWPAVLRKLRFTAVPKNHQAVRNP,seq_1721e756053b6c3f,hydrogen sulfide,-0.08414968251581692,1.3986646325304828,-0.14450628323764259,-0.10908629378245804,-0.27594508929774675,-0.05954915177743525,0.17867595751713672,0.08163381145903048,0.15546336645731906,-0.06586168915369062,-0.3971433403487693,-0.20517811299391286 +fold5_WT_idx005564,test,COc1cc(/C=C/COC(C)=O)ccc1O,MEENGMKSKILIFGGTGYIGNHMVKGSLKLGHPTYVFSRPNSSKTTLLDEFQSLGAIMVKEELDEHEKLVELMKKVDIVICAFAIPQILDQFKILEAINAAGNIKRFLPSEFGVEEDRITALPPFEACIERKRVIRRAIEEANIPYTYVSANCFASYFVNYLLRLYDPKDEITVYGTGEARFAMNYEPDIGLYTIKVATDPRALNRVVIYRPSTNIITQLELISRWEKKIGKKFKKVHVSEEEIVALTRELPEPENIPIAILHCLFIDGVTMSYEFKENDVEASTLYPELKFTTIDELLDIFMHDPPPPASAAF,seq_3721fb8636883c9f,l-histidinol phosphate,-2.4483368424154897,0.24514502235391333,-2.169789051722932,-3.0578373150641953,-2.6633507232329543,-2.3354019294561166,-2.092335872112663,-2.4968769319273347,-2.1366128481034834,-2.3790777777168315,-2.968856486805649,-2.183229488012737 +fold5_WT_idx005588,test,O=C(O)C(=O)Cc1ccccc1,MTKIAMYNVSPIEVPYIEDWAKKNDVEIKTTDQALTSATVDLAEGCSSVSLKPLGPVDEEVVYQKLSEYGVKCIGLRIVGFNTINFDWTKKYNLLVTNVPVYSPRAIAEMTVTQAMYLLRKIGEFRYRMDHDHDFTWPSNLISNEIYNLTVGLIGVGHIGSAVAEIFSAMGAKVIAYDVAYNPEFEPFLTYTDFDTVLKEADIVSLHTPLFPSTENMIGEKQLKEMKKSAYLINCARGELVDTGALIKALQDGEIAGAGLDTLAGESSYFGHTGLTDSEIPEDYKTLAKMPNVVITPHSAFYTETSIRNMVQICLTDQLTIAKGGRPRSIVNL,seq_aeaf945ddc696d53,atp,1.0146194085992268,0.14787266545515276,0.8856667913417692,0.6279929273494457,0.7055133409679133,1.1899109724041181,1.389726292373754,1.5499692018071578,1.1767959397627201,0.5384022687339926,1.3494775882765049,0.7327387629748932 +fold5_WT_idx005650,test,O=C(O)CC(=O)C(=O)O,MARIPYKVAVIGTGRVGATFAYTMAVVPGIARMTLVDVVPGLAKGVMEDIKHAAAVFRRSITVEAFEDVSKVENADAIVITAGKPRKADMSRRDLANVNAQIIRDIGDKLRDRNPGALYVVVTNPVDVMTMVLDDVIGSKGTVIGTGTSLDTFRFRAAVSELLNVPIVAVDGYVVGEHGEEAFVAWSTVTIKGIHIDQYIKERNINISREQIEKYVKDVAASIIASQGATIWGPAATFQEIVVSHLANESKIIPISLPQNIEGVGRVAVSVPTIISGRLKPLVQLLNEEEQERLKRAAKAIRNVYESILT,seq_b0b7545af6706c03,atp,1.925477831158854,0.3011305735310774,1.521569695986153,1.3842681043028606,1.8408435621800283,2.52542182499432,1.8127699821650387,2.291001901971442,2.0694154194513352,2.0304569916682262,1.9217709298677836,1.857259899001352 +fold5_WT_idx005773,test,O=C(O)[C@H](O)[C@@H](O)CO,MSRNIGVIGLGAMGFGVAQSLLRAGFNVHACDLRPEVLQRFADAGGVPCASPAELGSRCDVVLTLVVNAQQTEAVLFGANGAAAAMQPGKLVIASATVPPGFAEALGRRLAEQGLLMLDAPVSGGAARAASGEMTMMTSGPAEAYSLAEDVLAAIAGKVYRLGAAHGAGSKVKIINQLLAGVHIAAAAEAMALGLREGVDPDALYDVITHSAGNSWMFENRVPHILKGDYTPLSAVDIFVKDLGMVLDTARHSKFPLPLSAAAHQMFMMASTAGHGGEDDSAVIKIFPGIELPGKAE,seq_0d83cf3ddd51d665,(r)-pantothenate,1.633038942377307,0.056070602562446226,1.3811878219790283,1.4464557824599489,1.8765332833367425,1.88400849165359,1.577957147974427,1.6401565125160764,1.7011864429328774,1.6217621929461623,1.6315002334191155,1.5696415145550988 +fold5_WT_idx005905,test,OCC1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O,MKVLLIEKPGVASVVEKEIPVPGEDQTLVKVLACGICGTDYKIFSGGTNANYPVVPGHEIVGVVERSGVFEKGQMVVIDPNRSCGKCDYCRKGMSQFCENLQATGVTEPGGFAEYVLVENSQVYPVRNVPAERAVFAEPLSCVLEGVKMVKHGFYDRILVVGAGSIGVIFGLIFKKIFPGAEIVLAEKDEKRAEYVVQTFGLKVDEPKGEYDLTVECSGTVEGFKTCFEHTGKGGMLLQFSVISKDKMVEISPFEIYRKEMKILGSYLNPFTMKEAVKIIESGEFPFEKLVTDRLDLEGVKEYLSSHKKALMKGIFS,seq_4dc2c0135fe4b4d1,mg2+,0.2205944346186625,0.25365067489411225,0.23832361242218847,-0.18387756363618324,0.26899664219794006,0.40096909333347164,0.17449456912116634,0.3261019365740433,0.30367437218095705,-0.09886891262531494,-0.0679366937587863,0.8440672903771421 +fold5_MD_idx006083,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MEKFVLSLDEGTTSARAIIFDRESNIHGIGQYEFPQHYPRPGWVEHNPEEIWDAQLRAIKDAIQSARIEPNQIAAIGVTNQRETTLVWDKDGKPLYNAIVWQCRRTAEMVEEIKREYGTMIKEKTGLVPDAYFSASKLKWLLDNVPGLREKAEKGEVMFGTVDTFLIYRLTGEHVTDYSNASRTMLFNIKKLDWDDELLELFDIPESVLPEVRESSEVYGYTKKELLGAEIPVSGDAGDQQAALFGQAAFEAGMVKATYGTGSFILVNTDEMVLYSDNLLTTIAWGLNGRVSYALEGSIFVTGAAVQWLRDGIKIIKHASETEELATKLESNEGVYFVPAFVGLGAPYWDQFARGIIIGITRGTGREHLARATLEAIAYLTRDVVDEMEKLVQIKELRVDGGATANDFLMQFQADILNRKVIRPVVKETTALGAAYLAGLAVDYWADTREIAELWKAERIFEPKMDEKTRERLYKGWKEAVKRAMGWAKVVDSAKSN,seq_44ca176bd12851c9,atp,1.6474087533181243,1.006134408915928,2.7004300586216887,1.7790970326077984,1.8690158051182912,0.620804259236178,3.20497454461296,-0.008972070734360349,2.0883496499879732,1.2987433377934068,1.032158941245974,1.889485974691333 +fold5_WT_idx006092,test,O=C(O)CO,MEITNVMEYEEIARQKLPKMVYDYYASGAEDQWTLKENRNAFSRILFRPRILIDVSKIDMTTSVLGFKISMPIMIAPTAMQKMAHPEGEYATARAASAAGTIMTLSSWATSSVEEVASTGPGIRFFQLYVYRDRNVVAQLVRRAERAGFKAIALTVDTPRLGRREADIKNRFTLPPFLTLKNFEGLDLGKMDKSDDSGLSSYVAGQIDRTLSWKDIKWLQTITSLPILVKGVLTAEDTRLAIQNGAAGIIVSNHGARQLDYVPATIMALEEVVKAAQGRVPVFLDGGVRRGTDVFKALALGASGIFIGRPVVFSLAAEGEAGIRKVLQMLRDEFELTMALSGCRSLREITRDHIVTDWDLPRPVASARL,seq_4f1502e54b0fd17e,atp,0.41084967786049276,0.271294110672874,0.32755875630050346,0.13441946999626997,0.5830347594619514,0.31332727609915,0.044326893596240535,0.12455069120412032,1.2575220529895441,0.6682191786695486,0.8527466935967454,-0.19720899330914599 +fold5_WT_idx006350,test,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MDKLFSMIEVEVNSQCNRTCWYCPNSVSKRKETGEMDPALYKTLMEQLSSLDFAGRISFHFYGEPLLCKNLDLFVGMTTEYIPRARPIIYTNGDFLTEKRLQTLTELGIQKFIVTQHAGAKHKFRGVYDQLAGADKEKVVYLDHSDLVLSNRGGILDNIPQASKANMSCMVPSNLAVVTVLGNVLPCFEDFNQKMVMGNIGEQHISDIWHNDKFTSFRKMLKEGHRGKSDLCKNCNNVSVQTEEQYDYVL,seq_daa861abb6b9073b,3-deoxy-d-manno-octulosonate,-1.5502545398855934,0.14452842930244802,-1.5391915418874667,-1.6029522571357782,-1.5715227453092018,-1.6402695186921372,-1.3933289524383583,-1.5806868599769635,-1.479253219247267,-1.7216956712188205,-1.704981455914428,-1.268663177035514 +fold5_MD_idx006396,test,Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(O)O)O2)c(=O)nc1O,MAARRGALIVLEGVDRAGKSTQSRKLVEALCAAGHRAELLRFPERSTEIGKLLSSYLQKKSDVEDHSVHLLFSANRWEQVPLIKEKLSQGVTLVVDRYAFSGVAYTGAKENFSLDWCKQPDVGLPKPDLVLFLQLQLADAAKRGAFGHERYENGAFQERALRCFHQLMKDTTLNWKMVDASKSIEAVHEDIRVLSEDAIRTATEKPLGELWK,seq_0b241437ddbc6020,phosphate,-1.0503165183666823,0.5635521811670039,-1.0128634361570752,-1.3248568836865533,-1.420456482326153,-1.0497225914386377,-0.852713818882976,-1.3313163214032069,-0.8043029459738696,-0.8828619062101012,-0.7892882790897368,-1.0347825184985124 +fold5_WT_idx006495,test,CC(=O)N1c2ccc(O)cc2Oc2cc(O)ccc21,MGVPFFSSLRCMVDLGPCWAGGLTAEMKLLLALAGLLAILATPQPSEGAAPAVLGEVDTSLVLSSMEEAKQLVDKAYKERRESIKQRLRSGSASPMELLSYFKQPVAATRTAVRAADYLHVALDLLERKLRSLWRRPFNVTDVLTPAQLNVLSKSSGCAYQDVGVTCPEQDKYRTITGMCNNRRSPTLGASNRAFVRWLPAEYEDGFSLPYGWTPGVKRNGFPVALARAVSNEIVRFPTDQLTPDQERSLMFMQWGQLLDHDLDFTPEPAARASFVTGVNCETSCVQQPPCFPLKIPPNDPRIKNQADCIPFFRSCPACPGSNITIRNQINALTSFVDASMVYGSEEPLARNLRNMSNQLGLLAVNQRFQDNGRALLPFDNLHDDPCLLTNRSARIPCFLAGDTRSSEMPELTSMHTLLLREHNRLATELKSLNPRWDGERLYQEARKIVGAMVQIITYRDYLPLVLGPTAMRKYLPTYRSYNDSVDPRIANVFTNAFRYGHTLIQPFMFRLDNRYQPMEPNPRVPLSRVFFASWRVVLEGGIDPILRGLMATPAKLNRQNQIAVDEIRERLFEQVMRIGLDLPALNMQRSRDHGLPGYNAWRRFCGLPQPETVGQLGTVLRNLKLARKLMEQYGTPNNIDIWMGGVSEPLKRKGRVGPLLACIIGTQFRKLRDGDRFWWENEGVFSMQQRQALAQISLPRIICDNTGITTVSKNNIFMSNSYPRDFVNCSTLPALNLASWREAS,seq_48da005dbddcb2bf,p-nitrophenyl propionate,0.2538649597938432,6.149120379986566,0.2916526132475763,0.8458460948629093,-0.18566145294246683,-0.18624875592828338,0.35129360442696345,-0.13530039596123677,0.4116047475993111,-0.45104591887427625,0.7675820542166341,0.8289270072913012 +fold5_WT_idx006497,test,N[C@@H](Cc1ccc(O)cc1)C(=O)O,MTAPADTVHPAGQPDYVAQVATVPFRLGRPEELPGTLDELRAAVSARAGEAVRGLNRPGARTDLAALLAATERTRAALAPVGAGPVGDDPSESEANRDNDLAFGIVRTRGPVAELLVDAALAALAGILEVAVDRGSDLEDAAWQRFIGGFDALLGWLADPHSAPRPATVPGAGPAGPPVHQDALRRWVRGHHVFMVLAQGCALATACLRDSAARGDLPGAEASAAAAEALMRGCQGALLYAGDANREQYNEQIRPTLMPPVAPPKMSGLHWRDHEVLIKELAGSRDAWEWLSAQGSERPATFRAALAETYDSHIGVCGHFVGDQSPSLLAAQGSTRSAVGVIGQFRKIRLSALPEQPATQQGEPS,seq_e3da25aee1dd6abd,p-nitrophenyl butyrate,-0.7244889873860838,0.11490644733733435,-0.6619851602025747,-1.0407400881598856,-0.8573855878668496,-0.7138051752699931,-0.43756550023048313,-0.729589850573464,-0.8260901462223021,-0.7669516695790434,-0.6403668406433743,-0.5704098551128666 +fold5_WT_idx006626,test,Oc1ccc(O)cc1,MADVVTEFGALTDYRKGGVEIIDDDPRNYVFSNVFEVAANAAPYERVAVGKNFEYVIESARAEGTSGWFSCAHDEFVLAMDGQIEVHLLKLDNSDAYVDPDSEGAVAIGEALPEGRKMGRIVLRRGHMALLPVGAAYRFYAEQPAAMLFQSIEGAVTVQKWGEICQTEAA,seq_2158e793dfa1a705,malonyl-coa,0.2346011822260164,0.3930983767082079,-0.44006976811869214,0.8229624879608113,0.3648262388315616,0.2834993459797037,0.902707808931019,0.3881267015574198,-0.6486085763288395,-0.17434903268729818,-0.07018087742889023,0.9170974935633687 +fold5_WT_idx006628,test,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1,MFFRVFLHFIRSHSATAVDFLPVMVHRLPVFKRYMGNTPQKKAVFGQCRGLPCVAPLLTTVEEAPRGISARVWGHFPKWLNGSLLRIGPGKFEFGKDKYNHWFDGMALLHQFRMAKGTVTYRSKFLQSDTYKANSAKNRIVISEFGTLALPDPCKNVFERFMSRFELPGKAAAMTDNTNVNYVRYKGDYYLCTETNFMNKVDIETLEKTEKVDWSKFIAVNGATAHPHYDLDGTAYNMGNSFGPYGFSYKVIRVPPEKVDLGETIHGVQVICSIASTEKGKPSYYHSFGMTRNYIIFIEQPLKMNLWKIATSKIRGKAFSDGISWEPQCNTRFHVVEKRTGQLLPGRYYSKPFVTFHQINAFEDQGCVIIDLCCQDNGRTLEVYQLQNLRKAGEGLDQVHNSAAKSFPRRFVLPLNVSLNAPEGDNLSPLSYTSASAVKQADGTIWCSHENLHQEDLEKEGGIEFPQIYYDRFSGKKYHFFYGCGFRHLVGDSLIKVDVVNKTLKVWREDGFYPSEPVFVPAPGTNEEDGGVILSVVITPNQNESNFILVLDAKNFEELGRAEVPVQMPYGFHGTFIPI,seq_3df5c10851ee604f,"2,5-dihydroxybenzoyl-coa",-2.4602863745193533,0.24754668737179308,-2.3422747170811618,-2.3644199682608287,-2.533656719252474,-2.4852601683806173,-2.5910550683699336,-2.7134328983221896,-2.3365381444112336,-2.556816646987823,-2.6147886732639933,-2.0646207408632757 +fold5_WT_idx006793,test,O=C(O)c1ccc(O)cc1,MAVQAPSKTYGFQKAPIQLTFVVVGAGLGGVAASICLRLAGHRVILLEAATELGEVGAGIQIPPPSTKILKAIGVLDAVDKVSIHPHDILVKKYKGELLSTQNLVPYVSEKYDGMYLHIHRADYHKVLVDRAEELGVEIHTNSRVVDIDFEKATVTTATGKQYSGDVIVGYDGVRSQTRALLTGDSSGAYDTGDLAYRALIKVEDMKKVPGLEKFYANPNINFWWGPTMHIVMYFLHEGEICNVVALCPDTLPKGVLKQDASQEELLDLVKGWDQDLTTVFKLITSVSKWRLQDSRELKTWVNSKTGNFIILGDASHSTLPYLASGASQAVEDGAVLAGLFSKIESRDQIPQLLQMTENLRKWRSSQVVRGSHQCQDIYHLPDGELQEIRDSYLYDKQPELGCPNRFADPVFQDFLWGYNAFDEVERAWKEFKAGGNPTYTYPNLYKPKSSGEKDVSGGGAAATLAAGNTPAAPLSASG,seq_6cafe26db26bf469,co2+,-0.5973161990378907,0.46943932711720815,-1.109210366657034,-0.5287438660794811,-0.8059022401333834,-1.172773557141615,-0.3524117391338729,-0.15354259361467204,0.0061170906351877274,0.005245534993407852,-0.8550131026130533,-1.0069271506343918 +fold5_WT_idx006863,test,C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12,MLAAMGSLAAALWAVVHPRTLLLGTVAFLLAADFLKRRRPKNYPPGPWRLPFLGNFFLVDFEQSHLEVQLFVKKYGNLFSLELGDISAVLITGLPLIKEALIHMDQNFGNRPVTPMREHIFKKNGLIMSSGQAWKEQRRFTLTALRNFGLGKKSLEERIQEEAQHLTEAIKEENGQPFDPHFKINNAVSNIICSITFGERFEYQDSWFQQLLKLLDEVTYLEASKTCQLYNVFPWIMKFLPGPHQTLFSNWKKLKLFVSHMIDKHRKDWNPAETRDFIDAYLKEMSKHTGNPTSSFHEENLICSTLDLFFAGTETTSTTLRWALLYMALYPEIQEKVQAEIDRVIGQGQQPSTAARESMPYTNAVIHEVQRMGNIIPLNVPREVTVDTTLAGYHLPKGTMILTNLTALHRDPTEWATPDTFNPDHFLENGQFKKREAFMPFSIGKRACLGEQLARTELFIFFTSLMQKFTFRPPNNEKLSLKFRMGITISPVSHRLCAVPQV,seq_dbef019cc7b33033,p-nitrophenyl-alpha-d-glucoside,-3.26350246617541,1.4354650656898063,-1.9137239553210112,-3.260407812085032,-2.9886626708184347,-2.7066104367447013,-2.8900940342901653,-4.625846973378666,-3.3143183472979,-3.4871777780449014,-3.8813651984313777,-3.5668174553419094 +fold5_WT_idx006890,test,CC(O)C(O)C1CNc2[nH]c(=N)nc(O)c2N1,MEEKEILWNEAKAFIAACYQELGKEEEVKDRLADIKSEIDLTGSYVHTKEELEHGAKMAWRNSNRCIGRLFWNSLNVIDRRDVRTKEEVRDALFHHIETATNNGKIRPTITIFPPEEKGEKQVEIWNHQLIRYAGYESDGERIGDPASCSLTAACEELGWRGERTDFDLLPLIFRMKGDEQPVWYELPRSLVIEVPITHPDIEAFSDLELKWYGVPIISDMKLEVGGIHYNAAPFNGWYMGTEIGARNLADEKRYDKLKKVASVIGIAADYNTDLWKDQALVELNKAVLHSYKKQGVSIVDHHTAASQFKRFEEQEEEAGRKLTGDWTWLIPPISPAATHIFHRSYDNSIVKPNYFYQDKPYE,seq_5f261369c533f3f8,isomaltose,0.5633411339809751,0.306081053050542,0.6046919673306275,0.6930455599786656,0.13585222074346381,1.5273745469794955,0.5893402352781743,0.7735724203487225,0.7169436445192613,0.3548812250286366,-0.31369589085667526,0.5514054104593797 +fold5_WT_idx006934,test,CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2,MTTETIQSNANLAPLPPHVPEHLVFDFDMYNPSNLSAGVQEAWAVLQESNVPDLVWTRCNGGHWIATRGQLIREAYEDYRHFSSECPFIPREAGEAYDFIPTSMDPPEQRQFRALANQVVGMPVVDKLENRIQELACSLIESLRPQGQCNFTEDYAEPFPIRIFMLLAGLPEEDIPHLKYLTDQMTRPDGSMTFAEAKEALYDYLIPIIEQRRQKPGTDAISIVANGQVNGRPITSDEAKRMCGLLLVGGLDTVVNFLSFSMEFLAKSPEHRQELIERPERIPAACEELLRRFSLVADGRILTSDYEFHGVQLKKGDQILLPQMLSGLDERENACPMHVDFSRQKVSHTTFGHGSHLCLGQHLARREIIVTLKEWLTRIPDFSIAPGAQIQHKSGIVSGVQALPLVWDPATTKAV,seq_444e81a39effe888,eriodictyol 7-o-beta-d-glucoside,0.7278139666708259,0.25144463745993684,0.8258666539828428,0.998530813324839,0.869681371302651,0.5366698989783698,0.4387114409120795,0.0006251861016032256,0.7646769309056546,1.3071490309677998,1.2237586458428713,0.3124696943895474 +fold5_WT_idx007012,test,O=C(O)CCC(=O)C(=O)O,MNPADLPDTLDVAPLTGETGEPCSFGILIKPCRAGRHIGELSVTWLRALVYSHQLVVLRGFDHFASSDSLTRYCATFGEIMMWPYGAVLELVEHANPDDHIFANSYVPLHWDGMYLDTVPEFQLFQCVHAAGDMQGGRTTFSSTNAALRIATPAVRELWARAHGRYQRSVELYSNTVEAPIIGIHPLREFPVIRFCEPPDENDATFLNPSSYSFGGINKDEEEMLLVSLMKTLRDPRVYYAHQWQTGDFVLSDNLSLLHGREQYTHHSGRHLRRVHIHGRPQIANHHLVRSE,seq_670976ad646d9450,"3,4-dinitrophenyl-beta-d-xylopyranoside",-0.4846927307135365,0.1053031747751208,-0.32473281081197747,-0.47895390033356977,-0.5746390333622974,-0.25994836827611134,-0.47771355223261847,-0.6907825998502098,0.09932689822598106,-0.7541227047129128,-0.44603847714237055,-0.9393227586392784 +fold5_WT_idx007058,test,O=C[O-],MKVVLVLYDAGKHAQDEERLYGCTENALGIRDWLEKQGHDVVVTSDKEGQNSVLEKNISDADVIISTPFHPAYITKERIDKAKKLKLLVVAGVGSDHIDLDYINQSGRDISVLEVTGSNVVSVAEHVVMTMLVLVRNFVPAHEQIISGGWNVAEIAKDSFDIEGKVIATIGAGRIGYRVLERLVAFNPKELLYYDYQSLSKEAEEKVGARRVHDIKELVAQADIVTINCPLHAGSKGLVNAELLKHFKKGAWLVNTARGAICVAEDVAAAVKSGQLRGYGGDVWFPQPAPKDHPWRSMANKYGAGNAMTPHYSGSVIDAQVRYAQGTKNILESFFTQKFDYRPQDIILLNGKYKTKSYGADK,seq_b9cb9df8035204ca,"1,4-beta-d-xylan",-0.38933669249021213,0.6607261706440692,0.8242304855503413,0.40437196960048705,-1.6579815025915696,-0.35134584140330627,0.09899112601935678,-0.2212890124791752,-0.2832388851427686,-0.8794027363800084,-0.13029046776453057,-1.6974120603109477 +fold5_WT_idx007078,test,CC(=O)C(=O)[O-],MAAVSGLVRRPLREVSGLLKRRFHWTAPAALQVTVRDAINQGMDEELERDEKVFLLGEEVAQYDGAYKVSRGLWKKYGDKRIIDTPISEMGFAGIAVGAAMAGLRPICEFMTFNFSMQAIDQVINSAAKTYYMSGGLQPVPIVFRGPNGASAGVAAQHSQCFAAWYGHCPGLKVVSPWNSEDAKGLIKSAIRDNNPVVVLENELMYGVPFEFPPEAQSKDFLIPIGKAKIERQGTHITVVSHSRPVGHCLEAAAVLSKEGVECEVINMRTIRPMDMETIEASVMKTNHLVTVEGGWPQFGVGAEICARIMEGPAFNFLDAPAVRVTGADVPMPYAKILEDNSIPQVKDIIFAIKKTLNI,seq_56769b5578058b86,12(13)-epome,0.18805171851465444,0.3109113558802665,-0.12949300877379788,-0.29644589211712746,-0.6070768563946668,-0.4487558847932559,0.2178004811489016,0.6089591636268541,0.47218268844472433,0.9703255812148388,0.38375315916168695,0.7092677536283867 +fold5_WT_idx007129,test,C[C@H](O)C=O,MSVPVQHPMYIDGQFVTWRGDAWIDVVNPATEAVISRIPDGQAEDARKAIDAAERAQPEWEALPAIERASWLRKISAGIRERASEISALIVEEGGKIQQLAEVEVAFTADYIDYMAEWARRYEGEIIQSDRPGENILLFKRALGVTTGILPWNFPFFLIARKMAPALLTGNTIVIKPSEFTPNNAIAFAKIVDEIGLPRGVFNLVLGRGETVGQELAGNPKVAMVSMTGSVSAGEKIMATAAKNITKVCLELGGKAPAIVMDDADLELAVKAIVDSRVINSGQVCNCAERVYVQKGIYDQFVNRLGEAMQAVQFGNPAERNDIAMGPLINAAALERVEQKVARAVEEGARVAFGGKAVEGKGYYYPPTLLLDVRQEMSIMHEETFGPVLPVVAFDTLEDAISMANDSDYGLTSSIYTQNLNVAMKAIKGLKFGETYINRENFEAMQGFHAGWRKSGIGGADGKHGLHEYLQTQVVYLQS,seq_28b27cb7a219c2c3,mn2+,2.213789961662557,1.0642201066861103,1.496692018908207,2.6992461035424067,3.2341582814319603,1.6670192836319413,1.7370138645102289,1.930701117927139,2.8118399928814974,1.2682794197073552,2.4660407688451498,2.8269087652396836 +fold5_WT_idx007131,test,CC(=O)C=O,MSEQIPKTQKAVVFDTNGGQLVYKDYPVPTPKPNELLIHVKYSGVCHTDLHAWKGDWPLATKLPLVGGHEGAGVVVGMGENVKGWKIGDFAGIKWLNGSCMSCEFCQQGAEPNCGEADLSGYTHDGSFEQYATADAVQAAKIPAGTDLANVAPILCAGVTVYKALKTADLAAGQWVAISGAGGGLGSLAVQYARAMGLRVVAIDGGDEKGEFVKSLGAEAYVDFTKDKDIVEAVKKATDGGPHGAINVSVSEKAIDQSVEYVRPLGKVVLVGLPAHAKVTAPVFDAVVKSIEIKGSYVGNRKDTAEAIDFFSRGLIKCPIKIVGLSDLPEVFKLMEEGKILGRYVLDTSK,seq_1359484f76b4ca59,phe-pro-ala,2.796685527000436,0.9300384103425614,3.5474474754981395,2.1365540468600677,4.888647185498753,3.550347290206771,2.5119477717004153,2.312115568634786,2.5687735377036756,2.343294743185274,2.401019415943117,1.7067082347733606 +fold5_MD_idx007212,test,N=C(N)NCCC[C@H](N=C(O)[C@H](Cc1ccccc1)N=C(O)[C@@H]1CCCN1C(=O)[C@H](CO)N=C(O)[C@H](Cc1ccccc1)N=C(O)CN=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)C(=O)O,MAQACWGCYPWLVLICACAWGHPKSLNQREDVRNCSTSPPYLPVTAVNTTAQLTALREQMLTQNLSAYIIPDTDAHMSEYIGECDQRRAWITGFIGSAGIAVVTERKAALWTDSRYWTQAERQMDCNWELHKEVSTGHIVTWLLTEIPVGGRVGFDPFLFSIDSWESYDVALQDADRELVSITVNLVDLVWGSERPPLPNAPIYALQEAFAGSTWQEKVSNIRSQMQKHHERPTAVLLSALDETAWLFNLRSSDIPYNPFFYSYTLLTDSSIRLFANKSRFSSETLQYLNSSCNSSMCVQLEDYSQIRDSIQAYTSGDVKIWIGTRYTSYGLYEVIPKEKLVEDDYSPVMITKAVKNSREQALLKASHVRDAVAVIRYLAWLEKNVPTGTVDEFSGAKRVEEFRGEEEFFSGPSFETISASGLNAALAHYSPTKELHRKLSSDEMYLLDSGGQYWDGTTDITRTVHWGTPSAFQKEAYTRVLIGNIDLSRLVFPAATSGRVVEAFARKALWDVGLNYGLGTGHGIGNFLCVHEWPVGFQYGNIPMAEGMFTSIEPGYYQDGEFGIRLEDVALVVEAKTKYPGTYLTFEVVSLVPYDRKLIDVSLLSPEQLQYLNRYYQAIREKVGPELQRRGLLEELSWLQRHTEPLSARAAPTTSLGSLMTVSALAILGWSV,seq_5a60fbbf1219899a,ethyl 2-phenylacetate,0.9763633577036976,0.2275349732106069,1.063220014934613,0.8749544296368423,1.021270488103894,0.9594335879684996,1.3270709101877407,0.9661145821311785,1.0016753272506236,0.7708675693450783,0.7239095005217796,1.0551171669567272 +fold5_WT_idx007234,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MPIATINPATGETVKTFTAATDDEVDAAIARAHRRFADYRQTSFAQRARWANATADLLEAEADQAAAMMTLEMGKTLAAAKAEALKCAKGFRYYAENAEALLADEPADAAKVGASAAYGRYQPLGVILAVMPWNFPLWQAVRFAAPALMAGNVGLLKHASNVPQCALYLADVIARGGFPDGCFQTLLVSSGAVEAILRDPRVAAATLTGSEPAGQSVGAIAGNEIKPTVLELGGSDPFIVMPSADLDAAVSTAVTGRVQNNGQSCIAAKRFIVHADIYDDFVDKFVARMAALRVGDPTDPDTDVGPLATEQGRNEVAKQVEDAAAAGAVIRCGGKRLDRPGWFYPPTVITDISKDMALYTEEVFGPVASVFRAANIDEAVEIANATTFGLGSNAWTRDETEQRRFIDDIVAGQVFINGMTVSYPELPFGGVKRSGYGRELSAHGIREFCNIKTVWIA,seq_c898453ebb6b5685,acetate,0.40071001364714587,0.22163504106068085,0.04003137646593924,0.33111315773244543,0.6596315757303702,0.9149326809577694,0.1918753559092069,0.32755348499512693,0.5248074229800923,0.5435790387187946,0.21490663395579113,0.2586694090259224 +fold5_MD_idx007247,test,CSCC[C@H](N=C(O)[C@H](Cc1c[nH]c2ccccc12)N=C(O)CN=C(O)[C@H](Cc1ccc(O)cc1)N=C(O)[C@H](C)N=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](CC(C)C)N=C(O)[C@H](Cc1c[nH]c2ccccc12)N=C(O)[C@@H]1CCCN1C(=O)CN=C(O)[C@@H]1CCC(O)=N1)C(O)=N[C@@H](CC(=O)O)C(O)=N[C@@H](Cc1ccccc1)C(=N)O,MDARHQPWFLVFATFLLVSGLPAPEKFVKDIDGGIDQDIFDINQGLGLDLFEGDIKLEANGKNSIIGDHKRWPHTIPYVLEDSLEMNAKGVILNAFERYRLKTCIDFKPWSGEANYISVFKGSGCWSSVGNIHAGKQELSIGTNCDRIATVQHEFLHALGFWHEQSRADRDDYVIIVWDRIQPGYEHNFNIYNDSVSDSLNVPYDYTSVMHYSKTAFQNGTESTIVTRISEFEDVIGQRMDFSDYDLLKLNQLYNCTSSLSFMDSCDFELENICGMIQSSGDSADWQRVSQVLSGPESDHSKMGQCKDSGFFMHFNTSILNEGATAMLESRLLYPKRGFQCLEFYLYNSGSGNDQLNIYTREYTTGQQGGVLTLQRQIKEVPIGSWQLHYVTLQVTKKFRVVFEGLRGPGTSSGGLSIDDINLSETRCPHHIWHIQNFTQILGGQDTSVYSPPFYSSKGYAFQIYMDLRSSTNVGIYFHLISGANDDQLQWPCPWQQATMTLLDQNPDIRQRMFNQRSITTDPTMTSDNGSYFWDRPSKVGVTDVFPNGTQFSRGIGYGTTVFITRERLKSREFIKGDDIYILLTVEDISHLNSTSAVPDPVPTLAVHNACSEVVCQNGGICVVQDGRAECKCPAGEDWWYMGKRCEKRGSTRDTVIIAVSSTVTVFAVMLIITLVSVYCTRRKYRKKARANTAAMTLENQHAF,seq_ecf95a5fcc072ebf,l-glutamine,1.1314558210443313,0.029099165211957878,1.122725785942001,1.0225306284646554,1.2548268246046768,1.1928239405115424,1.1317555196196338,1.111273352853931,1.1615765870962316,1.0737410991186191,1.1114911423057838,1.1318133299262394 +fold5_WT_idx007387,test,O[C@@H]1C(c2ccccc2)=CC=C[C@@H]1O,MKLTGEVALITGGASGLGRALVDRFVAEGARVAVLDKSAERLRELEVAHGGNAVGVVGDVRSLQDQKRAAERCLAAFGKIDTLIPNAGIWDYSTALADLPEDKIDAAFDDIFHVNVKGYIHAVKACLPALVSSRGSVVFTISNAGFYPNGGGPLYTATKHAVVGLVRQMAFELAPHVRVNGVAPGGMNTDLRGPSSLGLSEQSISSVPLADMLKSVLPIGRMPALEEYTGAYVFFATRGDSLPATGALLNYDGGMGVRGFLTAAGGADLPEKLNINREGQE,seq_ece49a94962f7630,ampicillin,0.0056351242441684875,0.18512202827781632,0.6122256075702804,-0.400443475890239,-0.04988873873554567,0.333476990088737,0.07138858189612463,0.003895484065469912,-0.26678793673142553,-0.23012948888853801,0.09172478074572954,-0.10911056167890842 +fold5_MD_idx007409,test,N=C(O)N[C@@H](CC(=O)O)C(=O)O,MNYLFKNGRYMNEEGKIVATDLLVQDGKIAKVAENITADNAEVIDVNGKLIAPGLVDVHVHLREPGGEHKETIETGTLAAAKGGFTTICAMPATRPVPDCREHMEDLQNRIKEKAHVNVLPYGAITVRQAGSEMTDFETLKELGAFAFTDDGVGVQDASMMLAAMKRAAKLNMAVVAHCEENTLINKGCVHEGKFSEKHGLNGIPSVCESVHIARDILLAEAADCHYHVCHVSTKGSVRVIRDAKRAGIKVTAEVTPHHLVLCEDDIPSADPNFKMNPPLRGKEDHEALIEGLLDGTIDMIATDHAPHTAEEKAQGIERAPFGITGFETAFPLLYTNLVKKGIITLEQLIQFLTEKPADTFGLEAGRLKEGRTADITIIDLEQEEEIDPTTFLSKGKNTPFAGWKCQGWPVMTIVGGKIAWQKESALV,seq_f9f19db71bec982c,imipenem,0.4640460183293934,0.07521192728421824,0.29898987249730635,0.9073766625349143,0.543905262900586,0.5146884560997427,0.23265894831428335,0.16759149635485404,0.5394578725002861,0.34466697681714176,0.42820030880343596,0.6629243264713831 +fold5_WT_idx007425,test,CCCCC/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MIIKPRVRGFICVTAHPTGCEANVKKQIDYVTTEGPIANGPKRVLVIGASTGYGLAARITAAFGCGADTLGVFFERPGEEGKPGTSGWYNSAAFHKFAAQKGLYAKSINGDAFSDEIKQLTIDAIKQDLGQVDQVIYSLASPRRTHPKTGEVFNSALKPIGNAVNLRGLDTDKEVIKESVLQPATQSEIDSTVAVMGGEDWQMWIDALLDAGVLAEGAQTTAFTYLGEKITHDIYWNGSIGAAKKDLDQKVLAIRESLAAHGGGDARVSVLKAVVTQASSAIPMMPLYLSLLFKVMKEKGTHEGCIEQVYSLYKDSLCGDSPHMDQEGRLRADYKELDPEVQNQVQQLWDQVTNDNIYQLTDFVGYKSEFLNLFGFGIDGVDYDADVNPDVKIPNLIQG,seq_eb1a451527937238,imipenem,0.7854945354484661,0.7467512008667884,0.9946741168267268,0.7662326746341923,0.8673194783889037,0.7270089534892219,0.8499504650116922,0.7047953742568442,0.7808441363863183,0.906011904167683,0.4514754593176278,0.8066327920054519 +fold5_WT_idx007493,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MPKLIKERVPTPERPVEERIKDFKEVNLGYTFELAKKEAERCLQCPPEYAPCIKGCPVHINIPAFIAKIKEGDIKGALRIIWNDNTLPAITGRVCPQEDQCEGACVVGKVGDPVNIGKLERFVADYAREHGIEEELLREFTEKCDGSKGKVAVVGAGPAGLTCAGELAKMGYKVTIFEALHKPGGVLAYGIPEFRLPKEILDHELKKLKMLGVEIRTDHVVGKTVTLDELLQEYDAVFIGTGAGTPKLLNIPGILLDRIYSANEFLTRINLMKAYEFPEYDTPIAVGKKVIVIGAGNTAMDAARSALRLGAEVTIAYRRGREDMTAREEEIKHAEEEGVKFEFFLQPVEFIGDENGRVKAVKFERTKPLEERDSKGKRKIVGTGEYVTLEADTVIIAIGLEPNKIITEDGRLKTNPDGTIVVDENLMTSIPGVFAGGDAIRGEATVILAMGDGKRAAKAIDEYIRRKRGQNS,seq_6cfc7e5a275298fd,penicillin g,1.7734566590853351,0.5326232802093309,1.7775872511810933,1.980063411727409,1.9022429315368485,1.4723183482452695,0.4405260629232941,0.9801851290064175,2.8234197578319877,1.7007001898765424,2.6915219503697596,1.966001558154728 +fold5_WT_idx007591,test,NCCCC[C@H](N)C(=O)O,MEPRVGNWKLFAVSVLFLTLYPGHAAGVSPKEHLAMCLKDDDYQVLLDTLENGLPPIDTSHHVVIVGAGIAGLTAAWLLEQAGHRVTILEASGRVGGRVETYRNEEENWYAELGAMRIPSSHKMVHWFAATLKVELNEFIMDDPDTFYFVNGVLAKTETVKNNPDILNYNVAVEEKGKSADQLLEEALKTVKDFVVENSCKDALVKYSGYSVKDYLVEEGLSSEAVRMIGDLLNEQSLMYTALSEMIYDQADVNDDVIYSEVTGGSDLLSTALGNDLKVTPILLNSKVKLIKQSEEGVTVSYETGQPSSLKAISADRVLVTTTTKAALFMDFDPTLPAKKMEALRAAHYDSSTKILLTFSERFWEKDGIKGGKSITDGPTRYIYYPTNNFPKNETIGILLASYTWSDDSLLFLGVSDEDLKEMALRDVAKIHGEHVKSLCTGVVVKKWSQDPHSLGAFALFTPYQHVEYAEELFKSEGRVHFAGEHTAFPHAWIETSMKSAIRAATNINQEAARTQHDEF,seq_2bfe98b3c63808b3,piperacillin,0.5427713777629866,0.4181239383807593,0.33283662594408336,0.4281985682780758,0.5437162418464718,0.39310440517031475,0.007755571479953316,0.7357979352125716,0.8582789534540377,0.5883859300878425,0.7283018405914022,0.8113377055651126 +fold5_WT_idx007726,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MEILPIPAESFKVGFIGAGKMAESIARGVVASGVLPPNRICTAVHSNLNRRDVFESFGVNVFSTSEEVVKESDVVIFSVKPQVVKKAVTELKSKLSKNKILVSVAAGIKLNDLQEWSGQDRFIRVMPNTPAAVGEAASVMSLGTGATEEDGAIVAMLFGAVGKILKADEKMFDAVTGLSGSGPAYIFLAIEALADGGVAAGLPRELALSLASQTVSSWSCNDG,seq_9514edcc16846ef5,moxalactam,0.6410878979496031,0.35847960492354003,0.38724783570912724,0.5890019020128057,1.025397074815667,0.8484149486743046,1.1203169858697972,1.175090200045108,0.7554962563823231,0.2552932373908615,0.6165000394790758,-0.3618795008830399 +fold5_WT_idx007788,test,N=c1nc(O)c2c([nH]1)NCC(CN(C=O)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2,MKIAVIGQSLFGQEVYKELKNEGHMIVGVFTIPDKDGKVDPLAIEAEKDGVPVFKFPRWRLKGKAITEVVDQYKAVGAELNVLPFCSQFIPMEVIDHPKHGSIIYHPSLLPRHRGASAINWTLIHGDKKGGFTVFWADDGLDTGPILLQRECDVEPNDNVNSIYKRFLFPEGVKGMVEAVRLIATGKAPRIKQPEEGATYECIQKKENSKIDWNQPAEAIHNWIRGNDRVPGAWAEIDGKSVSFYGSTLLENDHFSSNGQPLEIPGASRAALVTKNGLVLFGNDGKMLLVKNLQFEDGKMIPGSQYFKAGVTSTVELSEDENRFAEQMRVVWKSILTNVEKIEDTTDFFKSGAASMDVVRLVEEVKLRAAQLQLQNEDVYMATSFQEFIQMCVRKLRGEDEEEEFNVDYVEKKLNNMTIHIPHQLFINGEFVDAEGGKTYKSINPTDGQAICDVSLAQISDVEKAVAAAKEAFEEGEWGKMNPRDRGKLLYKLADLMEQHQEELATIESIDSGAVYTLALKTHIGMSIQTFRYFAGWCDKIQGCTIPINQARPNRNLTFTKKEPIGVCGIVIPWNYPLMMLAWKTAACLAAGNTVVLKPAQVTPLTALKFAELTALAKFPKGVVNILPGSGSLVGQRLSDHPDVRKLGFTGSTEIGKHIMKSCAVSNVKKVSLELGGKSPLIIFNDCDLDKAVRMGMSSVFFNKGENCIAAGRLFIEESIHDIFLERVVSEIRKMKIGDPLDRSTDHGPQNHKAHLDKLVEYCEKGVKEGAKLVCGGKQVERPGFFFEPTVFTDVQDHMYIAVEESFGPVMIISKFSNGEVDKVLQRANATEFGLASGVFTRDISKALYVSEKLQAGTVFINTYNKTDVAAPFGGFKQSGFGKDLGQEALNEYLKTKCVTVEY,seq_b4ea21e1ab792d6d,zn2+,0.932345173590902,0.4881653574055378,0.7277112057427534,1.2533060281389066,0.9268283232884011,0.78975713054158,0.3892208455281171,1.6540523199693977,1.0382520232389603,1.722614398746971,0.4325952845257469,0.3891141761881868 +fold5_WT_idx007866,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MAAILRKYIVVGGGVAGGYAAREFVKLGLQPGELTIFSKEAAAPYERPALSKAYLFPDAPARLPGFHVCVGSGGEKQLPDWYAEKGIELKLETEIVKADVENKTLTTNKGDIYEYGTLILATGSTFLNLADFKTPGADAKGIYYLRDIGDADKIVEAIKASKGDEAVVVGGGYIGLELAACLTMNKIKVNMVFPEPCLMPRLFTPELASFYERYYEGKGVNIIKGTTVTAFEKDDNGHVSKVLLKNGSSVNSTFVVVGVGARPLLAPLKGLIEEEKGGFKVDASFKTSNPNVYAVGDIATFPMKMYGDSRRVEHVDHARKSAMQAVQAIKAAEKGEVVDEYDYLPFFYSRSFNLSWQFYGDNVGETVLWGRNGAAASESKFGAYWVKDNKVMGAFLEGGSPDENKLIAKVAREQPTVNSTDELVSGGLGFASKI,seq_6e7e100fbfd06dc2,l-arginine,1.5183572804363705,0.27039027992553644,2.1361117545014014,1.3386189229827319,1.5357319530074678,2.229865998424855,1.4415906659732087,1.3500585756417287,1.1757756437965898,1.3152347658516979,1.5273230771581305,1.1332614470258988 +fold5_WT_idx007901,test,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MPHIDNDVKLDFKDVLLRPKRSTLKSRSEVDLTRSFSFRNSKQTYSGVPIIAANMDTVGTFEMAKVLCKFSLFTAVHKHYSLVQWQEFAGQNPDCLEHLAASSGTGSSDFEQLEQILEAIPQVKYICLDVANGYSEHFVEFVKDVRKRFPQHTIMAGNVVTGEMVEELILSGADIIKVGIGPGSVCTTRKKTGVGYPQLSAVMECADAAHGLKGHIISDGGCSCPGDVAKAFGAGADFVMLGGMLAGHSESGGELIERDGKKYKLFYGMSSEMAMKKYAGGVAEYRASEGKTVEVPFKGDVEHTIRDILGGIRSTCTYVGAAKLKELSRRTTFIRVTQQVNPIFSEAC,seq_fe4f64357200e822,n-formimino-l-glutamate,-0.8916387589581554,0.1155195938840925,-0.5944445211649393,-0.7938474609474554,-1.037564574234204,-1.225548275233733,-0.33110711197387077,-0.9447939757857248,-0.8812198448560232,-1.0281478347427377,-1.0656087145059585,-1.0141052761369065 +fold5_WT_idx007903,test,O=N[O-],MGAAGSSALARFVLLAQSRPGWLGVAALGLTAVALGAVAWRRAWPTRRRRLLQQVGTVAQLWIYPVKSCKGVPVSEAECTAMGLRSGNLRDRFWLVINQEGNMVTARQEPRLVLISLTCDGDTLTLSAAYTKDLLLPIKTPTTNAVHKCRVHGLEIEGRDCGEATAQWITSFLKSQPYRLVHFEPHMRPRRPHQIADLFRPKDQIAYSDTSPFLILSEASLADLNSRLEKKVKATNFRPNIVISGCDVYAEDSWDELLIGDVELKRVMACSRCILTTVDPDTGVMSRKEPLETLKSYRQCDPSERKLYGKSPLFGQYFVLENPGTIKVGDPVYLLGQ,seq_3159df18adf489c1,n(omega)-methyl-l-arginine,-0.9983988548536289,0.7417623939902281,-1.5513760150773752,-0.22701872250625466,0.4482579738661181,-0.3978056351129612,-1.4555225981109672,-1.10453362474356,-2.547674811044671,-1.4585180919851113,-1.4635602447656288,-0.22623677905587536 +fold5_WT_idx007907,test,CN1C=CC(C2C=CN(C)C=C2)C=C1,MNKRIVTTALALATLLGVALLSGCQDVSTELKAPKYKTGIAETETKMSAFKGQFPQQYASYMKNNEDRIMTDYKGSVPYHKNDNVNPLPKGFKHAQPYLKNLWLGYPFMYEYNETRGHTYAIDDFLNIDRINRFAADGKGNLPATCWNCKTPKMMEWVSQYGDKFWSMDVNEFRAKDKINAHDETIGCANCHDPATMELRLYSEPLKDWLKRSGKDWQKMSRNEKRTLVCAQCHVEYYFTHKDNGPAAKPVFPWDNGFNPEDMYQYYKGHGAKGPDGKPGPFVDWVHAASKVPMIKMQHPEYETFQDGPHGAAGVSCADCHMQYVREDGKKISSHWMTSPMKDPEMRACRQCHADKTGEYLRQRVLYTQQKTFDQLLKAQEMSVKAHEAVRLANAYEGHRAANYEALMAEAREMVRKGQLFWDYVSAENSVGFHNPAKALDTLMTSMECSQKAVDLATEATDFGIAPALAGDIKKLVPPILTLSRKLQQDPEFLKQNPWTRLLPALPKAEQVWE,seq_8c81bbde6c95f2d5,l-arginine,3.1391235877032573,0.21913187713707494,2.597365893734587,3.088990907540999,2.7159857802463536,3.2125749712971476,2.909674426083552,3.0055769755944124,3.9833695113464875,3.2425623335395852,3.60175504941031,3.033380028239136 +fold5_WT_idx007912,test,[No],MNSEPVYPRFPFARPSGDEPPAEFHRLLRECPVSRVELWDGSHPWLVVKHKDVCEVLTDPRLSKVRQRDGFPEMSPGGKAAARNRPTFVDMDAPDHMHQRSMVSAFFNDEYVESRLPFIRDTVQHYLDRLIRAGKDGKEVDLVKHFALPIPSHIIYDILGIPIEDFEYLSGCDATRTNGSSTAAAAQAANKEILEYLERLVDKKTTNPSHDVISTLVIQQLKPGHIEKLDVVQIAFLLLVAGNATVVSMIALGVVTLLEHPDQLSRLLEDPSLSNLFVEELCRFHTASALATRRVATVDIELRGQKIRAGEGIIASNQAANRDPEVFPDPDTFDMFRKRGPEEALGFGYGDHRCIAEMLARAELETVFSTLFQTLPSLKLAIPKSEIQWTPPTRDVGIVGLPVTWDRD,seq_796c486ec0e44a71,1-(5'-phosphoribosyl)-5-formamido-4-imidazolecarboxamide,5.056546795287703,0.610538300979421,4.769704257480139,4.500873252959422,4.685385650180633,5.811536987124073,6.4217918333014525,4.634486721133816,6.2645692823901955,4.855401758699266,4.722067968085603,3.8996502415224317 +fold5_WT_idx007948,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MAHKIVIIGSGPAGHTAAIYAARANLNPVMYEGFMAGGIAAGGQLTTTTEVENFPGFPEGIDGTKLTQLFREQSIKYGTKIITQTITKVDFSSRPFKLWSDDELIEAQAVIIATGATAKRMNVIGEDIYWQRGISACAVCDGALPIYRNKELVVVGGGDSAVEEASHLTKFASKVYLVHRRDSLRASKIMQKRATTHPKIEIIWNSQVKEAKGDGKSLTSLTLENTTNGQKKELPVGGLFYAIGHKPNTDIFQGILDLDESGYIKTVPGSTKTNIEGIFAAGDVQDKIYRQAVSAAGSGCMAALDAERWLESREEE,seq_bc179d26d5832754,mg2+,0.9152942738581118,0.6399676447751164,2.0610255899223677,0.6872665433545975,0.1638061520722658,0.46283482402822484,1.787958345592187,0.6508840433752405,1.5132125386046607,0.8803145888329862,0.9845977555207291,-0.03895764272214175 +fold5_WT_idx007973,test,O=C1O[C@H]([C@@H](O)CO)C(=O)C1=O,MSGDATRTLGKGSQPPGPVPEGLIRIYSMRFCPYSHRTRLVLKAKDIRHEVVNINLRNKPEWYYTKHPFGHIPVLETSQCQLIYESVIACEYLDDAYPGRKLFPYDPYERARQKMLLELFCKVPHLTKECLVALRCGRECTNLKAALRQEFSNLEEILEYQNTTFFGGTCISMIDYLLWPWFERLDVYGILDCVSHTPALRLWISAMKWDPTVCALLMDKSIFQGFLNLYFQNNPNAFDFGLC,seq_44ab2f520f1e6fc8,adp,-1.6398267489322287,0.1382541536197568,-1.3237980475160196,-1.7674633325866806,-1.0584270084941312,-1.9831156182145366,-1.7189947736942086,-1.9842082703063535,-1.864296416684383,-1.6156767904802987,-1.8051875787015428,-1.277099652644134 +fold5_WT_idx007978,test,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MSGDATRTLGKGSQPPGPVPEGLIRIYSMRFCPYSHRTRLVLKAKDIRHEVVNINLRNKPEWYYTKHPFGHIPVLETSQCQLIYESVIACEYLDDAYPGRKLFPYDPYERARQKMLLELFCKVPHLTKECLVALRCGRECTNLKAALRQEFSNLEEILEYQNTTFFGGTCISMIDYLLWPWFERLDVYGILDCVSHTPALRLWISAMKWDPTVCALLMDKSIFQGFLNLYFQNNPNAFDFGLC,seq_44ab2f520f1e6fc8,2-hydroxy-datp,-2.313181785956666,0.29326942280497637,-2.313380603682093,-1.529458722990594,-2.688505392489647,-2.4633772889666714,-3.1835127940931205,-1.9164439488952887,-2.1687113184199163,-2.032286155849412,-2.285504548430835,-2.5506370857490843 +fold5_WT_idx007994,test,[O-][Cl+2]([O-])[O-],MSTDSDAETVDLADGVDHQVAMVMDLNKCIGCQTCTVACKSLWTEGGGRDYMYWNNVETKPGKGYPRNWEESGGGWKSSEHKERKPGQIPDKEDYGDAWEFNHEEIMYNGSDRPLRPDSDPEWGPNWDEDQGTGEYPNSYYFYLPRICNHCTHPSCVEACPRKAIYKREEDGIVLIDQERCRGYRYCVEGCPYKKVYYNATQKTSEKCIFCYPRIEGEGPDGKTFAPACAEDCPPQLRLVGFLDDEQGPIHKLVEEYEVALPLHPEYQTQPNVYYIPPFAPPQHSEDGESVDVDRIPRNYLEELFGERVHDALDTIEREREKVNRGGGSELLDMLTDTNPARKFRLEVFDDD,seq_0b3d9ca3d7f3f229,gtp,0.9501488256773168,0.37742182792071133,1.1309640654413937,0.7289143563302932,0.01829549685098364,1.098055107058675,0.8905583700301459,0.4066418135873294,0.7692201993886517,1.4792782118676193,1.1962307951222382,1.7833298410958376 +fold5_MD_idx008009,test,N=C(O)N=C1N=C(O)NC1(O)C(=O)O,MIALSQFNSLSKDEAAGLLAPCVALPAWGETLVSLRPFASRHALLQTAREAMANWGEDELNAALSAHPRIGEKPTGSQAHAALSRQEESSVDSENERLAQALREGNARYEARFGRVFLIRAKGRSGEEILQALTRRLQHTADEEVAEALAQLREITMLRLEGAIGE,seq_754f31e5145b45b2,ctp,0.9637400383953357,0.43512404252826564,0.6546838837476141,1.6194562454904204,0.9792312340827778,0.5189351390613672,2.152111459280797,0.8643657819880515,1.2300514158239646,0.34404630547370596,1.3162515559024597,-0.04173263689780071 +fold5_WT_idx008032,test,C=Cc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[n-]2)c(C)c5C=C)C(C)=C4CCC(=O)O)C(CCC(=O)[O-])=C3C.[Zn+2],MPSDYAEIRNRVEHYFDRTATRAWARLTTADEKVSKVRQTVREGRDTMRAVMLSRLPDDLTGCRVMDAGCGTGLTTVELARRGADVVAVDISPQLIDIAKDRLPPELRGKVSFHVGDMADPALGQFDYVVAMDSLIYYRAPDIGRVLTELGKRTHSAIVFTVAPKTAFLMAFWWLGKLFPRSNRSPVMIPHALDKLQRHAGDSLIKIDRVARGFYISECLEYRP,seq_72a46cfb6b0fb818,gdp,-1.7438411610991083,0.19541806975092957,-2.0856309705909295,-1.9946695239311043,-1.7423910150441722,-1.5488175422565207,-1.6180433082185743,-1.9849064696222607,-1.5373662778069068,-1.9084621979693366,-1.5509374026866127,-1.4671869028646656 +fold5_WT_idx008055,test,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MAQFYSAKRRTTTRQIITVSVNDLDSFGQGVARHNGKTLFIPGLLPQENAEVTVTEDKKQYARAKVVRRLSDSPERETPRCPHFGVCGGCQQQHASVDLQQRSKSAALARLMKHDVSEVIADVPWGYRRRARLSLNYLPKTQQLQMGFRKAGSSDIVDVKQCPILAPQLEALLPKVRACLGSLQAMRHLGHVELVQATSGTLMILRHTAPLSSADREKLERFSHSEGLDLYLAPDSEILETVSGEMPWYDSNGLRLTFSPRDFIQVNAGVNQKMVARALEWLDVQPEDRVLDLFCGMGNFTLPLATQAASVVGVEGVPALVEKGQQNARLNGLQNVTFYHENLEEDVTKQPWAKNGFDKVLLDPARAGAAGVMQQIIKLEPIRIVYVSCNPATLARDSEALLKAGYTIARLAMLDMFPHTGHLESMVLFSRVK,seq_c96d766582e71409,2-oxohexanoate,0.5278603781233457,0.41288317084028475,0.730492316621821,0.9666649393581445,0.1951965766721825,1.12541583004776,0.8509814527764635,-0.19879237409393846,0.8069031453231819,0.37341702444568425,0.803983463760797,-0.37565859367863796 +fold5_WT_idx008112,test,CC1=CC(=O)c2ccccc2C1=O,MAALLGIVSPVTFTGKHPVNSRSRRRTVVKCSNERRILFNRIAPVYDNLNDLLSLGQHRIWKNMAVSWSGAKKGDYVLDLCCGSGDLAFLLSEKVGSTGKVMGLDFSSEQLAVAATRQSLKARSCYKCIEWIEGDAIDLPFDDCEFDAVTMGYGLRNVVDRLRAMKEMYRVLKPGSRVSILDFNKSNQSVTTFMQGWMIDNVVVPVATVYDLAKEYEYLKYSINGYLTGEELETLALEAGFSSACHYEISGGFMGNLVAMR,seq_9c35fdf52df7f3cf,l-tyrosine,0.3684747579291223,0.14298085046174228,0.36665523260932165,0.149477500826519,1.2711356964173341,0.061710664142041405,0.6852892816807992,0.26342536970793196,0.3236493374243833,-0.09629741072890752,0.35780699842978214,0.30189490878201786 +fold5_WT_idx008133,test,N=C(N)NCCC[C@H](N)C(=O)O,MRHVQEARAVPAEHEARPAPVTMPANGSPYRLGAALLQSLAQEMNALAEQASALLSMPPESLSLDADAFAQIARRNVPRWHFAMLNDTERNTALMTALERGIPAGATVLDIGSGSGLLAMAAARAGAGRVFTCEMNPLLAEIARNVISAHGMSDVITVIGKPSTALDPVRDLGGPVDVLVSEIVDCGLIGEGLLPSVRHAREHLLKPDGIMLPSAARLHGRLVSSDEVLKLNQVTTAGGFDVSLMNTVATRGHFPVRLDTWPHRFLSEAAPLVEFDLARSALEPGERPLALTATADGEVQALAVWFELDMGSGITLSNPPDNPRSHWMQGWVPLDKPVPVKAGETLALRLGWSDFTLRVSI,seq_6999844ed25cc6be,phosphoenolpyruvate,-0.5914164197914047,0.2987864257743403,-0.4681760700104528,-0.6340444568665099,-0.5931177435475316,-0.28620961382750243,-1.0358146997663877,-0.7920184174403996,0.4253415704933049,-0.5015251326628137,-1.2190470649084357,-0.8095525693773188 +fold5_WT_idx008173,test,O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MASIEKVANCIRCLAADIVQGGKSGHPGTPMGMAPMSAVLWTEVMKYNSQDPDWVDRDRFVMSNGHGCALQYALLHMAGYNLTMDDLKGFRQDGSRTPGHPERFVTPGVEVTTGPLGQGIANAVGLAIAEAHLAATFNRPGYNIVDHYTYVYCGDGCLMEGVCQEALSLAGHLALEKLIVIYDSNYISIDGSTSLSFTEQCHQKYVAMGFHVIEVKNGDTDYEGLRKALAEAKATKGKPKMIVQTTTIGFGSSKQGTEKVHGAPLGEEDIANIKAKFGRDPQKKYDVDDDVRAVFRMHIDKCSAEQKAWEELLAKYTAAFPAEGAAFVAQMRGELPSGWEAKLPTNSSAIATRKASENCLAVLFPAIPALMGGSADLTPSNLTRPASANLVDFSSSSKEGRYIRFGVREHAMCAILNGLDAHDGIIPFGGTFLNFIGYALGAVRLAAISHHRVIYVATHDSIGVGEDGPTHQPVELVAALRAMPNLQVIRPSDQTETSGAWAVALSSIHTPTVLCLSRQNTEPQSGSSIEGVRHGAYSVVDVPDLQLVIVASGSEVSLAVDAAKALSGELRVRVVSMPCQELFDAQPDTYRQAVLPAGVPVVSVEAYVSFGWEKYSHAHVGMSGFGASAPAGVLYKKFGITVEEVVRTGRELAKRFPDGTAPLKNSSFSKM,seq_5c6df34d2e567d83,1-(2-carboxyphenylamino)-1-deoxy-d-ribulose 5-phosphate,1.131104586756347,0.04841084706134935,1.1335898344320663,1.2537222126171705,0.8917012424947659,1.0829030132650328,1.1886874825345124,1.1711373426289275,1.105164345053899,1.3357899227916117,1.246930657797149,0.901419813948333 +fold5_WT_idx008180,test,O=C[C@H](O)[C@H](O)COP(=O)(O)O,MSNSLEALKATGTVIVTDTGEFESIAKYKPQDATTNPSLILAVSKKPEYAALVDAAAKAATGANAKEKASNALDILLVEFGTKILEIVPGRVSTEVDARLSFDKDATIKKALHIIELYKQKGISKDRVLIKIASTWEGIQAAAELEAKHGIHCNLTLLFSFVQAVTAAEAKATLISPFVGRILDWYKKSTGKTYESSEDPGVHSVKSIYNYYKKFGYDTIVMGASFRNTGEIKELAGVDYLTVSPALLEELVNSTEAVPKKLEKSQATSLDLEKVSYINDEAKFRFELNEDQMATEKLSEGIRKFAADAVTMLEELEKRVA,seq_15587d3d93ac1e48,1-(2-carboxyphenylamino)-1-deoxy-d-ribulose 5-phosphate,0.8990358973280218,0.06322481867553387,0.9878387893479376,0.8168759329379256,1.2772045851078142,0.8116309965206249,0.5875090782760379,0.8879422547390602,0.7582630825211134,0.8109092379507354,0.9237260015621955,1.1284590143167725 +fold5_WT_idx008185,test,CC(=O)C(=O)[O-],MATTAAAAAATLSAAATAKTGRKNHQRHHVLPARGRVGAAAVRCSAVSPVTPPSPAPPATPLRPWGPAEPRKGADILVEALERCGVSDVFAYPGGASMEIHQALTRSPVITNHLFRHEQGEAFAASGYARASGRVGVCVATSGPGATNLVSALADALLDSVPMVAITGQVPRRMIGTDAFQETPIVEVTRSITKHNYLVLDVEDIPRVIQEAFFLASSGRPGPVLVDIPKDIQQQMAVPVWDTSMNLPGYIARLPKPPATELLEQVLRLVGESRRPILYVGGGCSASGDELRRFVELTGIPVTTTLMGLGNFPSDDPLSLRMLGMHGTVYANYAVDKADLLLAFGVRFDDRVTGKIEAFASRAKIVHIDIDPAEIGKNKQPHVSICADVKLALQGLNALLDQSTTKTSSDFSAWHNELDQQKREFPLGYKTFGEEIPPQYAIQVLDELTKGEAIIATGVGQHQMWAAQYYTYKRPRQWLSSAGLGAMGFGLPAAAGASVANPGVTVVDIDGDGSFLMNIQELALIRIENLPVKVMVLNNQHLGMVVQWEDRFYKANRAHTYLGNPECESEIYPDFVTIAKGFNIPAVRVTKKSEVRAAIKKMLDTPGPYLLDIIVPHQEHVLPMIPSGGAFKDMILDGDGRTVY,seq_e3a5cbe5ebaf63d4,ctp,0.26943278677238813,0.16424694325382827,-0.30171311969136216,0.3749840442920911,0.42297619652883733,-0.3532775261773161,0.1534917490586173,0.5507716354464468,0.4855733954385249,0.7540920875480079,0.11311991522446041,0.49430949005557356 +fold5_WT_idx008186,test,CC(=O)C(=O)[O-],MVHVKMKGSKMLFEALLKEGVDTIFGIPGGAIINVYDELCNYEDKINFYLFRHEQGATHAADGYARVTGKPGVVIVTSGPGATNTVTGIATAYMDSIPIVVITGQVPTSFIGTDAFQEVDVTGITMPITKHNHLVTSIEELPYAIKEMFYVATTGRPGPVLLDFPKDIQTAEGEFNYPDTVEIPGYKPTVKGHPKQIKKAVELLKESKRPVVIVGGGANLSGAMDLVNQFIDKFKVPAVSTLMGRGVNPSDEKLYYEGIGMHGTYYGNYAVANADLIIALGVRFSDRILGNPRTFAKNARIVHVDIDPAEIGKNVRVDVPIVGDLKSVLEEFLKYEIETDFSDWIEELQEIKKKYPLTYKRDGKLIKPQYVVEKVNEVFPDDTVVVADVGQNQMWVAQFYKFKHQRSFLCSGGLGTMGYALPAGIGAKIGAPDKEVVVFAGDGGFQMNIQELMTIKRYNLPVKIIVMDNKALGMVRQWQQLFFNCRYSATILSDNPDFAKIAEAVGIKAMRIEKPDQVDEAIEKLAKSKEPMLIHAVVDPAENVLPMVPPGGDVGTPLIEAPYDETFVERVLKVIEESRRGDER,seq_30ea76828e9653cd,phosphoenolpyruvate,0.2843070044490471,0.869974932500374,-0.5176484644720772,0.49229843732514006,0.44413168553012106,-0.5264440850564437,1.4980675312356995,0.7825208839243596,0.47277327356407717,-1.573325531747967,1.1502765370034442,0.6204197771841169 +fold5_WT_idx008283,test,CCCCCCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MQLVDRVRGAVTGMSRRLVVGAVGAALVSGLVGAVGGTATAGAFSRPGLPVEYLQVPSPSMGRDIKVQFQSGGANSPALYLLDGLRAQDDFSGWDINTPAFEWYDQSGLSVVMPVGGQSSFYSDWYQPACGKAGCQTYKWETFLTSELPGWLQANRHVKPTGSAVVGLSMAASSALTLAIYHPQQFVYAGAMSGLLDPSQAMGPTLIGLAMGDAGGYKASDMWGPKEDPAWQRNDPLLNVGKLIANNTRVWVYCGNGKPSDLGGNNLPAKFLEGFVRTSNIKFQDAYNAGGGHNGVFDFPDSGTHSWEYWGAQLNAMKPDLQRALGATPNTGPAPQGA,seq_9cb137f4583af595,"2,4-dimethylbenzaldehyde",-0.09424332475217621,0.18131931818249802,-0.18148628070849704,-0.048585333887260274,-0.06329148021897935,0.6215159103266544,-0.19716314289822956,-0.28879255346199095,-0.019618715174616774,-0.48666651630954394,-0.1012888396274999,-0.1770562955617988 +fold5_WT_idx008340,test,O=C(CO)COP(=O)(O)O,MDAEAEVVHPVGIEMVHRTRPEDAFPRNWVRLGRDRFAVEAVLPHDHPFFAPVGDDLHDPLLVAEAMRQAAMLAFHAGYGIPLGYHFLLTELDYVCHPEHLGVGGEPTEIGLEVFCSDLKWRAGLPAQGRVGWAVHRGDRLAATGVAATRFSTPKAYRRMRGDVPVEGISLPETAPVPASPAGRARVEDVVLSGTGREGVWELRVDTRHPTLFQRPNDHVPGMLLLEAARQAACLVAGPAGIVPVEARTRFHRYSEFGSPCWIGAVVQPGADEDTVTVRVTGHQDGETVFSTVLSGPRAHG,seq_bd5311f6c3ca32ed,mn2+,0.22180163565736177,0.076400772046155,0.2594351904551,0.21259287900057644,0.16959056432495045,0.17169316868932882,0.2426085372124408,0.02413351728476132,0.24971057689206821,0.29402201528502026,0.29893526973029305,0.2952946376990787 +fold5_WT_idx008436,test,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MSELTLRTIADEDDYESYMASAYSVFLRDPQKDEIEVNRKFTELDRMIGFHDGKKWVATTGAFSRHVVLPGGAVVPVAAVTAVTVSPTHRRRGLLTTMMRHQLADIRSRGESLAMLFASEALIYGRFGYGVATESAELSGQVRELAFRPTVDLGDGTLEEVSAETFLASAPAIYDAVIPGLPGQMSRTPEWWASWTLDSEELQKESGKVRFVLHYESDGTASGFAIYRPKPGWGDAGPNAELHVQEVLGTNPRSYARTWRYLLDMDLVRKIKYHGASVQEELRYLVANHPSLECVVSDAIQVRLVDIPRALAQRRYAADVDVVLEVTDDFLPENSGRYRLRGGLDHASCEITTDDADIALTVRDLGSVYMGGVSLQVLASAGLVTELRAGAVQRAATAFGWPVAPSAPDDF,seq_c1b80e9657a3f792,2-phospho-d-glycerate,0.27742894241054417,0.6813995605022088,1.1485882771333777,0.052833885346595166,1.37603054587826,0.4028092762028327,0.8680421134376352,-0.4163920589533415,0.17384222021617557,-1.2555320569668584,-0.12646568815021053,0.5505329099609759 +fold5_MD_idx008544,test,[Fe+2],MTQKLAVVLFNLGGPDGPDAVRPFLFNLFRDPAIIGAPALIRYPLAALISTTREKSAKANYAIMGGGSPLLPETEKQARALEAALALAMPGVEAKCFIAMRYWHPLTDETARQVAAFAPDQVVLLPLYPQFSTTTTGSSLKAWKKTYKGSGVQTTVGCYPTEGGLIEAHARMIRESWEKAGSPTNIRLLFSAHGLPEKVILAGDPYQKQVEATAAAVAAHLPPQIEWTVCYQSRVGPLKWIGPSTDDEIRRAGGEDKGVMITPIAFVSEHVETLVELDHEYAELAEEVGAAPYLRVSALGTAPEFIDGLAKAVRDSVGKAPGTVSSACGWRCGADWSKCPSREGASA,seq_134faa8940114307,l-homocysteine,0.21047476158230943,1.3603235904196045,-0.0004995911154330734,0.8390742950057257,1.8949294428906087,-1.1410550186466586,0.07176622616998496,-0.4554818715364951,0.14673751607524732,0.8365049066043985,1.6645764811535941,-1.7518047707778779 +fold5_WT_idx008598,test,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MNYMMTDNEVFKEGLAGVPAAKSRVSHVDGTDGILEYRGIRIEELAKSSSFIEVAYLLIWGKLPTQAEIEEFEYEIRTHRRIKYHIRDMMKCFPETGHPMDALQTSAAALGLFYARRALDDPKYIRAAVVRLLAKIPTMVAAFHMIREGNDPIQPNDKLDYASNFLYMLTEKEPDPFAAKVFDVCLTLHAEHTMNASTFSARVTASTLTDPYAVVASAVGTLAGPLHGGANEEVLNMLEEIGSVENVRPYVEKCLANKQRIMGFGHRVYKVKDPRAIILQDLAEQLFAKMGHDEYYEIAVELEKVVEEYVGQKGIYPNVDFYSGLVYRKLDIPADLFTPLFAIARVAGWLAHWKEQLSVNKIYRPTQIYIGDHNLSYVPMTERVVSVARNEDPNAII,seq_7c9b6261ff3553ae,"(2s,3r)-3-hydroxybutane-1,2,3-tricarboxylate",0.6518490782828016,0.11744748744568428,0.5773621386666856,0.8262065910180074,0.7073542697767146,0.5285382639542593,0.9198511383306367,0.6690517216786127,0.4784319701564617,0.5280919932519124,0.43166062240733694,0.8519420735873879 +fold5_WT_idx008604,test,O=C(O)CC(=O)C(=O)O,MNYMMTDNEVFKEGLAGVPAAKSRVSHVDGTDGILEYRGIRIEELAKSSSFIEVAYLLIWGKLPTQAEIEEFEYEIRTHRRIKYHIRDMMKCFPETGHPMDALQTSAAALGLFYARRALDDPKYIRAAVVRLLAKIPTMVAAFHMIREGNDPIQPNDKLDYASNFLYMLTEKEPDPFAAKVFDVCLTLHAEHTMNASTFSARVTASTLTDPYAVVASAVGTLAGPLHGGANEEVLNMLEEIGSVENVRPYVEKCLANKQRIMGFGHRVYKVKDPRAIILQDLAEQLFAKMGHDEYYEIAVELEKVVEEYVGQKGIYPNVDFYSGLVYRKLDIPADLFTPLFAIARVAGWLAHWKEQLSVNKIYRPTQIYIGDHNLSYVPMTERVVSVARNEDPNAII,seq_7c9b6261ff3553ae,geranyl diphosphate,1.6304717485919737,0.34630284923725885,2.4342869225500303,1.2440689108646095,1.211973001606921,1.386100877507117,1.6505805188981195,1.0055352468287329,2.3702554810142686,1.9737532613573618,1.5866000996200587,1.441563165672518 +fold5_WT_idx008611,test,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MTDTTILQNNTHVIKPKKSVALSGVPAGNTALCTVGKSGNDLHYRGYDILDLAEHCEFEEVAHLLIHGKLPTRDELNAYKSKLKALRGLPANVRTVLEALPAASHPMDVMRTGVSALGCTLPEKEGHTVSGARDIADKLLASLSSILLYWYHYSHNGERIQPETDDDSIGGHFLHLLHGEKPTQSWEKAMHISLVLYAEHEFNASTFTSRVIAGTGSDVYSAIIGAIGALRGPKHGGANEVSLEIQQRYETPDEAEADIRKRVENKEVVIGFGHPVYTIADPRHQVIKRVAKQLSEEGGSLKMYHIADRLETVMWETKKMFPNLDWFSAVSYNMMGVPTEMFTPLFVIARVTGWAAHIIEQRQDNKIIRPSANYTGPEDRPFVSIDDRC,seq_4796163ba867bf60,mg2+,0.5622612741289391,0.10674431635754666,0.8976969856069849,0.6863307871916755,0.5976780230988725,0.5073844160197438,0.4465195371363828,0.6156218201116312,0.4898109282096847,0.2915449493217259,0.5314770664309582,0.5585482281617311 +fold5_WT_idx008614,test,CCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MTDTTILQNNTHVIKPKKSVALSGVPAGNTALCTVGKSGNDLHYRGYDILDLAEHCEFEEVAHLLIHGKLPTRDELNAYKSKLKALRGLPANVRTVLEALPAASHPMDVMRTGVSALGCTLPEKEGHTVSGARDIADKLLASLSSILLYWYHYSHNGERIQPETDDDSIGGHFLHLLHGEKPTQSWEKAMHISLVLYAEHEFNASTFTSRVIAGTGSDVYSAIIGAIGALRGPKHGGANEVSLEIQQRYETPDEAEADIRKRVENKEVVIGFGHPVYTIADPRHQVIKRVAKQLSEEGGSLKMYHIADRLETVMWETKKMFPNLDWFSAVSYNMMGVPTEMFTPLFVIARVTGWAAHIIEQRQDNKIIRPSANYTGPEDRPFVSIDDRC,seq_4796163ba867bf60,mg2+,0.5769860919464593,0.09293688343038697,0.8692889076985811,0.6521800634230692,0.6514758468623454,0.5560923966078308,0.520908049421765,0.5980068580687041,0.5696186905271885,0.3783009386063143,0.4827806479041922,0.49120852034460316 +fold5_WT_idx008625,test,OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,MNRLRSPQFPSTRARLRSTAVCGTLLAAAAAPALAQSSAAGFPAPTPHTQQAYDPDSSFTMRWTRADVRQIKAQSHTATAADKNSLPAALTMPDIPADFPLINSNVWVWDTWPLSDVKADNLSYKGWEVIFSLTADPHAGYSFDDRHVHARIGFFYRRAGIPASQRPANGGWTYGGHLFPDGTSAKVFGTAPMTQNAEWSGSARLTNGNNLSLYYTALSFNRSAEGGQDITPPIAIITRTDGHIHADDTHVWFDGFDKHDALLEPDGKLYQSREQNTYYSFRDPFVFTDPANPGKTFMVFEGNTGGPRGARTCTEADLGYASNDPYKEDLNAVMNSGATYQKANVGLAVATNKQLTEWKFLPPLLSANCVNDQTERPQIYIKDGKYYLFTISHRPTYAAGVDGPDGVYGFVGNGIRSDFLPLNKGSGLVLGNPTDFDQPIGAPYALDPNQNPRAFQSYSHYVMPGGLVESFIDAVGPRRGGTLAPTVKLNIHGNSTDIDRTYGKGGLGGYGDISATRAAPGQGGANNGQ,seq_da3b5ea1369f75d7,2-dehydro-3-deoxy-d-arabino-heptonate 7-phosphate,4.048127557572035,1.7986032053174448,3.4722102333178437,3.3526353454056013,4.8587443630595235,3.8056019980009976,4.174688456770466,4.786583971881636,4.087994380459404,4.080284947158374,4.201871683469785,3.660660196196714 +fold5_MD_idx008690,test,O=C[C@H](O)COP(=O)(O)O,MRHPVVMGNWKLNGSKEMVVDLLNGLNAELEGVTGVDVAVAPPALFVDLAERTLTEAGSAIILGAQNTDLNNSGAFTGDMSPAMLKEFGATHIIIGHSERREYHAESDEFVAKKFAFLKENGLTPVLCIGESDAQNEAGETMAVCARQLDAVINTQGVEALEGAIIAYEPIWAIGTGKAATAEDAQRIHAQIRAHIAEKSEAVAKNVVIQYGGSVKPENAAAYFAQPDIDGALVGGASLDAKSFAAIAKAAAEAKA,seq_85cea152ac521637,n(omega)-(l-arginino)succinate,3.3281949479732846,0.24188521069065239,3.6292378453887624,3.2487486579625804,3.3773438434185388,3.352040185191016,3.294406715962046,2.7767239488834945,3.540081174339543,3.733358260523006,2.9891979357450924,3.3408109123187675 +fold5_WT_idx008786,test,CN[C@H](CC(C)C)C(O)=N[C@H]1C(O)=N[C@@H](CC(=N)O)C(O)=N[C@H]2C(O)=N[C@H]3C(O)=N[C@H](C(O)=N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccc(cc2Cl)[C@H]1O,MRVLLSVCGTRGDVEIGVALADRLKALGVQTRMCAPPAAEERLAEVGVPHVPVGLPQHMMLQEGMPPPPPEEEQRLAAMTVEMQFDAVPGAAEGCAAVVAVGDLAAATGVRSVAEKLGLPFFYSVPSPVYLASPHLPPAYDEPTTPGVTDIRVLWEERAARFADRYGPTLNRRRAEIGLPPVEDVFGYGHGERPCWPADPVLAPLQPDVDAVQTGAWLLSDERPLPPELEAFLAAGSPPVHIGFGSSSGRGIADAAKVAVEAIRAQGRRVILSRGWTELVLPDDRDDCFAIDEVNFQALFRRVAAVIHHGSAGTEHVATRAGVPQLVIPRNTDQPYFAGRVAALGIGVAHDGPTPTFESLSAALTTVLAPETRARAEAVAGMVLTDGAAAAADLVLAAVGREKPAVPA,seq_a240d6158eaaf999,n(omega)-(l-arginino)succinate,0.25918883152269234,0.04099385661006,0.3024866376751788,0.19116621614817864,0.009989809290856355,0.23641077505136443,0.32344972403022,0.24776526629095308,0.4041086529781417,0.2692727889786547,0.24013132206125842,0.3671071227221171 +fold5_WT_idx008801,test,O=P(O)(O)OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,MNSKPMLNAYPDSLGRNLGDIVTLLKTEALQNVFSSFYILPSLYHSDLDRGFSVIDYDLNEQLANREDLDRLKNMGIDLKLDFILNHASAQSPQFRDLVEKGEASAYRDFFIDWNHFWEGHGTMTEEGYIQPDESCLKQMFFRKPGLPILMVEFPDGKKVPYWNTFYQEVHGRQYLGQMDVNIQSPKVWEFYRETLEKIASYGAAIVRLDAFAYAPKTPGKKNFLNDPETWELLQKIHALAEPLGLTLLPEIHAAYDEKIYETLAEKGYATYDFFLPGLVIDAIENRRGTYLAAWAKEIVEKKISTVNMLGCHDGIPLLDLKGLLPEEEIQSLIERIVSRGGMVKNLHGQKNLYYQVNATYYSALGASDEKMLLARAIQMFMPGKPQVWYLDLFAGKNDHEAVRRAGESGHKEINRTNLSTDQITEGLKKDVVQKQLALIRMRNTHKAFSEGAEVAISGGERSLEIRWEYNSAFATLYVNFESGTYTIVESK,seq_3084fb73d645b947,"n6-(1,2-dicarboxyethyl)-amp",2.689195524389923,0.12276394387294154,2.6159738006308415,2.4542952064217793,2.830926096688134,2.855935158566125,3.036154326204651,2.9044015293695726,2.067915583883831,2.6577696825853914,2.7130437950947104,2.7555400644541916 +fold5_WT_idx008843,test,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C,MDNQNGRISIALLPFLAHGHISPFFELAKQLAKRNCNVFLCSTPINLSSIKDKDSSASIKLVELHLPSSPDLPPHYHTTNGLPSHLMLPLRNAFETAGPTFSEILKTLNPDLLIYDFNPSWAPEIASSHNIPAVYFLTTAAASSSIGLHAFKNPGEKYPFPDFYDNSNITPEPPSADNMKLLHDFIACFERSCDIILIKSFRELEGKYIDLLSTLSDKTLVPVGPLVQDPMGHNEDPKTEQIINWLDKRAESTVVFVCFGSEYFLSNEELEEVAIGLEISTVNFIWAVRLIEGEKKGILPEGFVQRVGDRGLVVEGWAPQARILGHSSTGGFVSHCGWSSIAESMKFGVPVIAMARHLDQPLNGKLAAEVGVGMEVVRDENGKYKREGIAEVIRKVVVEKSGEVIRRKARELSEKMKEKGEQEIDRALEELVQICKKKKDEQ,seq_6962b90716feeb84,s-ribosyl-l-homocysteine,-0.02724136588118874,0.3940958187678403,-0.3349629226688978,0.34982425291791,0.15068736486901946,0.1871188979342372,0.24251380290355173,-0.4381400725165224,0.2951044728711564,-0.11096029257310247,-0.45852421040747593,-0.15507495214176348 +fold5_WT_idx008861,test,Oc1ccc(O)cc1,MIASSPIDAAALRASVAAALDPSTAVATLARFDTHAPRLLDALSTLYGDHADYVTWLPQWLSALGVVAQARPAALRHLDDSRAPGWFGQQDMLGYSAYVDRFAGTLRGVAERVPYLQELGVRYLHLLPFLRARAGDNDGGFAVSDYGQVEPALGSNDDLVALTARLRAANISLCADFVLNHTADDHAWAQAARAGDTRYLDYYHHFADRNAPDQYDTTLVQVFPQTAPGNFTWVDETRQWMWTTFYPYQWDLNWSNPAVFGEMALAMLELANLGVEAFRLDSTAYLWKRPGTNCMNQPEAHTILVALRAVADIVAPSVVMKAEAIVPMAELPPYFGSGVQRGHECHLAYHSTLMAAGWSALALQRGDILQDVIAHSPPLPPNCAWLSYVRCHDDIGWNVLQHEAAGTAAQPPFSLREVAQFYANAVPGSYARGESFQSSGDGVHGTNGMSAALVGVQAAHEHADAAAAARAVDRLVLLYAVSLAMPGVPLIYMGDELALPNDTAYLDDAQRRHEGRWLHRPAMAWELAAQRHDASTLAGTVYTRLRALIRLRAGLPALAATQSLGSVALGDARLFALTRGDSFLAVHNFSDVPLPVDLTQTGHALWAVLDTDGTGDAPEPHTELLLPAYGVRWLQRR,seq_5c9b263f3e51be63,l-cysteine,1.113789008750925,0.31057609737739655,0.9173303665323161,1.5996645327027719,1.2299885579938148,1.441466790296861,1.4504927569803214,0.7715472693628717,1.3173705396565114,1.4082700982074585,-0.0872280800993307,1.0889872558756544 +fold5_WT_idx008875,test,O=c1nc([O-])ccn1[C@@H]1O[C@H](COP(=O)([O-])OP(=O)(O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O.[Na+].[Na+],MFKISIILPTYNVEQYIARAIESCINQTFKDIEIIVVDDCGNDNSINIAKEYSKKDKRIKIIHNEKNLGLLRARYEGVKVANSPYIMFLDPDDYLELNACEECIKILDEQDEVDLVFFNAIVESNVISYKKFDFNSGFYSKKEFVKKIIAKKNLYWTMWGKLIRKKLYLEAFASLRLEKDVKINMAEDVLLYYPMLSQAQKIAYMNCNLYHYVPNNNSICNTKNEVLVKNNIQELQLVLNYLRQNYILNKYCSVLYVLIKYLLYIQIYKIKRTKLMVTLLAKINILTLKILFKYKKFLKQC,seq_9a7fe2667b7d9b14,l-alanine,0.05044096041971659,1.4994840572583354,0.39047690808660596,0.8234245974439357,1.7534287094526724,1.0457563729232664,-1.9367416572697862,0.9102849218996232,-1.3180479484775782,0.3882721100189378,-0.8249672587185141,-0.7274771511619967 +fold5_WT_idx008993,test,O=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O,MIIQTPSRIHMGLIDLNGSIGRVDGGIGLALEEPNIKIEGKESDDISIEFDKKLIEKYGEDYIKSVRDRVYNTAIKVLDVIGGEGVDLKILSLFPAHSGLGSGTQLSLAVGKLISKIYNKEMNAYNIAKITGRGGTSGIGIGAFEYGGFLIDGGHSFGKGKDKEDFRPSSASKGVKPAPIIFRHDFDWETILIIPKGEHVYGKKEVDIFKKYCPVPLNEVEKICHLVLMKMMPAVVEKNLDDFGEVINKLQYLGFKKVELSLQSDIVKDLINELHKDVYAGLSSFGPTIYAFGDKKLIVEKANDIFDKYGVYGEIIITKANNVGHKIW,seq_5508ed63f2c5fb1b,d-glyceraldehyde 3-phosphate,-0.30704389633296164,0.09364416960844886,0.25740832380853695,-0.14886873600036632,-0.6812552624044289,-0.42377795345456437,-0.27540970369695905,-0.4388865092495543,-0.5557516478224959,-0.2883540405298207,-0.4780621545976119,-0.037481279382351684 +fold5_WT_idx009052,test,CC(C)=CCOP(=O)(O)OP(=O)(O)O,MANRVSNDPDAVSQNEVQAAKRPDIAQNTDNVDSTPYRILTQFLTFPDEAQKGWWEDSGSLLSRLLQVARYDVHDQYATLLFLYKHLIPFMGPYPQRRRCVFEPYGAPIEYSINFQENKKEILRIVLDLVSIPYCTKDNPSHLDCVAAFESTLGQISPKVYNRDLYKHFADDLLPTKKDDEELTLHEMITDSNSLPAVALWGFVLEEGGDVTIKGYINPQPNAKAVGASPRERLNESLQKLDSMVDYSDSLKLVREYTMEGSWHTGDQLVSWDYGPPEVSRIKMYGAAPENVSPATIRDVWTLGGRVDKETSRKGLELAIKLWELIHMQMESPPMDRKREFLMHGMLWHYEVWPGAQYPVPKIYLPAAGTNDGRVAETISKFFYSLGWKERAESYPQMLKDIFPDVDLSQSSRLQTWISFSYTEQGGAYSTVYYQAATRSTEFLAE,seq_2de9ed9dc64b74d0,d-glucose,-1.2453814821459683,0.16807490390582824,-1.5281558154352686,-0.617594801416863,-1.4067049395605418,-1.632172594716638,-0.940263636919689,-1.551823578741418,-0.8160527851166962,-1.329026983532331,-1.2882433911272542,-1.3437762948929821 +fold5_WT_idx009115,test,O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1,MAEVKLLGTWPSPFSYRVIWALKLKGIPYEYFEEDLSNKSPLLLQCNPVHKKIPVLIHGGKSICESIVILEYLEETWPQNPLMPDDPYERALARFWVKFLEEKGVAVWIMFFSSGEEKEKAVKDSLEMLKTIEEHALGKKKFFCGDKISLVDIAYGWMARWLEVLEEVAGVKLFEPQKFPRLHAWMKDFKDEPIIKENLPGHDEMLVYFKHKLQN,seq_1870272cb39a4975,trans-3-tetradecenoyl-coa,1.9835453936288119,0.4352316110414187,2.0357172571410205,1.9259085067539738,2.709567319469608,1.5919793672981926,1.91609990040999,1.8345991539392994,3.532706717576401,1.5560744674776652,1.1003120960225001,1.6324891501994667 +fold5_WT_idx009153,test,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MAEVKLLGTWPSPFSYRVIWALKLKGIPYEYFEEDLSNKSPLLLQCNPVHKKIPVLIHGGKSICESIVILEYLEETWPQNPLMPDDPYERALARFWVKFLEEKGVAVWIMFFSSGEEKEKAVKDSLEMLKTIEEHALGKKKFFCGDKISLVDIAYGWMARWLEVLEEVAGVKLFEPQKFPRLHAWMKDFKDEPIIKENLPGHDEMLVYFKHKLQN,seq_1870272cb39a4975,beta-d-glucose 1-phosphate,0.735762645750086,0.1023922078142292,0.7121376810301188,0.918419913651214,0.34657076345609295,0.5428078865256485,0.5969383246854494,0.8650908599884493,0.7262540876405172,0.9214891995844673,0.7297809887717686,0.9981367521671349 +fold5_WT_idx009182,test,CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O,MASAILASLLHPSEVLALVQYKLSPKTQHDYSNDKTRQRLYHHLNMTSRSFSAVIQDLDEELKDAICLFYLVLRGLDTIEDDMTIDLDTKLPYLRTFHEIIYQKGWTFTKNGPNEKDRQLLVEFDAIIEGFLQLKPAYQTIIADITKRMGNGMAHYATAGIHVETNADYDEYCHYVAGLVGLGLSEMFSACGFESPLVAERKDLSNSMGLFLQKTNIARDYLEDLRDNRRFWPKEIWGQYAETMEDLVKPENKEKALQCLSHMIVNAMEHIRDVLEYLSMIKNPSCFKFCAIPQVMAMATLNLLHSNYKVFTHENIKIRKGETVWLMKESDSMDKVAAIFRLYARQINNKSNSLDPHFVDIGVICGEIEQICVGRFPGSTIEMKRMQAGVLGGKTGTVLAAAAAVAGAVVINNALA,seq_c1351b6af3dce7f6,chorismate,-0.6975300597034639,0.44452284912963347,-0.0004915349694802895,0.08920867728507142,-0.5765785753650762,-1.4734185804056175,-0.9366881005369448,-1.6591911179875898,-0.014890652627665868,-1.5456255182045657,-0.33368289058973477,-0.523942303633035 +fold5_WT_idx009204,test,NCCCCNCCCN,MAELAKSAVLVSSCTDDLLGDAKQVVVGPNQEDLHSAEAVLNRYSTVGFQASNLARAFSICEMMLTPQSPSPSLMPTEGDQASESPVMVQPTLFVGVTANLFGTGCREAIRFLCTECVPLPNGVEPATPLDDMAGISCDGTGALKPSPCDSRALIHVLVVSGGAMEHDIRRACESYKLSRDGAEEEGEQFHHPVERDRSRSKGTDCHFGNVRYNSSGVASRNLFSCVMRCLVKRLAEAQRKEKANREAAPIPEAYYDVCSWAITPSTLWYMAGLWMADIFTEALQETGEVTDEKVASEEGLKRAKSTVLYWAARNGVPIFSPSLTDGDIMEFILTAGDTGVPLLQLDLVADIHRLNRLAMRSRRTGMMILGGGVVKHHVCNANLMRNGADYAVFLNNAQEFDGSDAGARPGEAVSWGKLRLDSTAVKVYSEVTIVFPLIVVHVFVAWVRMMRSKGKENIRS,seq_bbe6c168a1625914,"2',4'-dihydroxychalcone",0.5400717337274422,0.5228745585709262,0.5935998478567601,0.17547150114118037,0.559326491644206,0.8687707408665353,1.8606121508450344,-0.23555405995533196,0.9684645182573177,0.7760495609059609,0.24340515080514147,-0.40942856509238357 +fold5_WT_idx009224,test,C=C(OP(=O)(O)O)C(=O)O,MAGFKGVKLALKSEERRETVVEVEGVRIGGGSKAVIAGPCSVESWEQVREAALAVKEAGAHMLRGGAFKPRTSPYSFQGLGLEGLKLLRRAGDEAGLPVVTEVLDPRHVETVSRYADMLQIGARNMQNFPLLREVGRSGKPVLLKRGFGNTVEELLAAAEYILLEGNWQVVLVERGIRTFEPSTRFTLDVAAVAVLKEATHLPVIVDPSHPAGRRSLVPALAKAGLAAGADGLIVEVHPNPEEALSDAKQQLTPGEFARLMGELRWHRLL,seq_106b26e6f9be0205,l-aspartate,0.2950496189711983,0.13911934549727736,0.12492236796246015,-0.23973897913131859,0.7081687859159769,0.5707865581792129,0.527132764861276,0.12486448306191056,0.6532873359279117,0.11381801508177558,0.14426766085987364,0.2229871969929047 +fold5_WT_idx009255,test,Nc1c(O)nc(O)nc1NC[C@H](O)[C@H](O)[C@H](O)CO,MAGISQHGKAFIRPKAKAHLLIVEARFHDDLADALLDGATSALEEAGATYDVVTVPGSLEIPAVITFALDGAAEGGTNYDGFVALGTIIRGDTYHFDIVANESSRALMDMSVQDSVCIGNGILTTENDAQAWTRAKRSEGDKGGFAARAALTMIALKEQLGARS,seq_9922dc24b9d26f76,l-glutamate,-2.5428430330779728,2.3858029913465453,-1.986882512928307,-2.164540422905403,-1.9771556615469552,-3.045843404536577,-3.220099631749761,-1.7704367466533988,-1.1420209604922555,-3.7636145800137752,-3.2525155738918885,-3.105320836061404 +fold5_WT_idx009257,test,N[C@@H](Cc1ccccc1O)C(=O)O,MSIGAEIDSLVPAPPGLNGTAAGYPAKTQKELSNGDFDAHDGLSLAQLTPYDVLTAALPLPAPASSTGFWWRETGPVMSKLLAKANYPLYTHYKYLMLYHTHILPLLGPRPPLENSTHPSPSNAPWRSFLTDDFTPLEPSWNVNGNSEAQSTIRLGIEPIGFEAGAAADPFNQAAVTQFMHSYEATEVGATLTLFEHFRNDMFVGPETYAALRAKIPEGEHTTQSFLAFDLDAGRVTTKAYFFPILMSLKTGQSTTKVVSDSILHLALKSEVWGVQTIAAMSVMEAWIGSYGGAAKTEMISVDCVNEADSRIKIYVRMPHTSLRKVKEAYCLGGRLTDENTKEGLKLLDELWRTVFGIDDEDAELPQNSHRTAGTIFNFELRPGKWFPEPKVYLPVRHYCESDMQIASRLQTFFGRLGWHNMEKDYCKHLEDLFPHHPLSSSTGTHTFLSFSYKKQKGVYMTMYYNLRVYST,seq_25ac3e62cec2644b,l-glutamate,-1.0851888291391067,0.3177641492714425,-1.1330865951720357,-0.9502122809612222,-0.7972302465788851,-1.2393809762104242,-1.3366128892620845,-1.2547558821148157,-1.1767546856625737,-1.234724921684088,-0.9636421746402745,-0.7654876391046624 +fold5_WT_idx009431,test,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MIPVTATLIRHRLRHLRHRIRFKSTSVSPFHLPLNHPTYLIWSANTSLGKTLVSTGIAASFLLQQPSSSATKLLYLKPIQTGFPSDSDSRFVFSKLDSLSLRRQIPISISNSVLHSSLPAAKSLGLNVEVSESGMCSLNFRDEKTVTGAPELLCKTLYAWEAAISPHLAAERENATVEDSVVLQMIEKCLKEEMECGVKSEKSDLLCLVETAGGVASPGPSGTLQCDLYRPFRLPGILVGDGRLGGISGTIAAYESLKLRGYDIAAVVFEDHGLVNEVPLTSYLRNKVPVLVLPPVPKDPSDDLIEWFVESDGVFKALKETMVLANLERLERLNGMAKLAGEVFWWPFTQHKLVHQETVTVIDSRCGENFSIYKASDNSSLSQQFDACASWWTQGPDPTFQAELAREMGYTAARFGHVMFPENVYEPALKCAELLLDGVGKGWASRVYFSDNGSTAIEIALKMAFRKFCVDHNFCEATEEEKHIVVKVIALRGSYHGDTLGAMEAQAPSPYTGFLQQPWYTGRGLFLDPPTVFLSNGSWNISLPESFSEIAPEYGTFTSRDEIFDKSRDASTLARIYSAYLSKHLQEHSGVRQSAHVGALIIEPVIHGAGGMHMVDPLFQRVLVNECRNRKIPVIFDEVFTGFWRLGVETTTELLGCKPDIACFAKLLTGGMVPLAVTLATDAVFDSFSGDSKLKALLHGHSYSAHAMGCATAAKAIQWFKDPETNHNITSQGKTLRELWDEELVQQISSHSAVQRVVVIGTLFALELKADASNSGYASLYAKSLLIMLREDGIFTRPLGNVIYLMCGPCTSPEICRRLLTKLYKRLGEFNRT,seq_bbcbf42d1b5be8f3,atp,-0.12491097754779731,1.1713987760399267,-0.11679741787955222,-0.18222873909784842,1.0511831320790845,-0.8524337434878771,1.725999223279537,-1.8176111503466426,-0.6092327208350664,0.6604372897842398,0.1316463655338591,-1.2400720145077067 +fold5_WT_idx009501,test,C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O,MNALPTSLLQRLLERPAPFALLYRPESNGPGLLDVIRGEALELHGLADLPLDEPGPGLPRHDLLALIPYRQIAERGFEALDDGTPLLALKVLEQELLPLEQALALLPNQALELSEEGFDLDDEAYAEVVGRVIADEIGRGEGANFVIKRRFQARIDGYATASALSFFRQLLLREKGAYWTFIVHTGERTLVGASPERHISVRDGLAVMNPISGTYRYPPAGPNLAEVMEFLDNRKEADELYMVVDEELKMMARICEDGGRVLGPYLKEMAHLAHTEYFIEGQTSRDVREVLRETLFAPTVTGSPLESACRVIRRYEPQGRGYYSGVAALIGGDGQGGRTLDSAILIRTAEIEGDGRLRIGVGSTIVRHSDPLGEAAESRAKASGLIAALKSQAPQRLGSHPHVVAALASRNAPIADFWLRGASERQQLQADLSGREVLIVDAEDTFTSMIAKQLKSLGLTVTVRGFQEPYSFDGYDLVIMGPGPGNPTEIGQPKIGHLHLAIRSLLSERRPFLAVCLSHQVLSLCLGLDLQRRQEPNQGVQKQIDLFGAAERVGFYNTFAARALQDRIEIPEVGPIEISRDRETGEVHALRGPRFASMQFHPESVLTREGPRIIADLLRHALVERRP,seq_6f42afaf8439cc3c,1-butanol,0.2730588493631054,0.030872676956794937,0.35790153382148726,0.21888005443586944,0.289986831019304,0.14618293496620194,0.2935807672415698,0.4317475492167534,0.3420581779487307,0.2115509507906842,0.3096346769536107,0.12906501723684272 +fold5_WT_idx009559,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MTNKVVILGSTNVDQFLTVERYAQPGETLHVEEAQKAFGGGKGANQAIATARMQADTTFITKIGTDGVADFILEDFKVAHIDTSYIIKTAEAKTGQAFITVNAEGQNTIYVYGGANMTMTPEDVINAKDAIINADFVVAQLEVPIPAIISAFEIAKAHGVTTVLNPAPAKALPNELLSLIDIIVPNETEAELLSGIKVTNEQSMKDNANYFLSIGIKTVLITLGKQGTYFATKNQSQHIEAYKVNAIDTTAAGDTFIGAFVSRLNKSQDNLADAIDFGNKASSLTVQKHGAQASIPLLEEVNQV,seq_0dc259724428f117,nadp+,1.6431888408797715,0.0345965203149734,1.6672174051472244,1.6268027046599114,1.5509967582505046,1.6502661800180731,1.6046093652510076,1.7880371665263546,1.7538375339951278,1.680132302236851,1.6223151329884395,1.4876738597242194 +fold5_WT_idx009573,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MLIILTGLPGVGKSTFSKNLAKILSKNNIDVIVLGSDLIRESFPVWKEKYEEFIKKSTYRLIDSALKNYWVIVDDTNYYNSMRRDLINIAKKYNKNYAIIYLKASLDVLIRRNIERGEKIPNEVIKKMYEKFDEPGKKYKWDEPFLIIDTTKDIDFNEIAKKLIEKSKEIPKFYVLEENKNKNNNISDKIDKETRKIVSEYIKSKKLDKDKIKEVVELRKEFLKKIKKMEEVDADRVLKEFKDLLNSY,seq_2519e91ef2bb079d,benzaldehyde,0.5347042776895339,0.46756141862767164,0.2953344211358826,0.626052117249619,1.836591906288803,0.17104629000689853,0.5287522988442639,-0.22531241090173826,0.47350131045758725,0.8053092592246085,0.3830467545119389,0.45272083007747554 +fold5_WT_idx009584,test,O=C(CO)[C@@H](O)[C@H](O)CO,MAEHAPRRCCLGWDFSTQQVKVVAVDAELNVFYEESVHFDRDLPEFGTQGGVHVHKDGLTVTSPVLMWVQALDIILEKMKASGFDFSQVLALSGAGQQHGSIYWKAGAQQALTSLSPDLRLHQQLQDCFSISDCPVWMDSSTTAQCRQLEAAVGGAQALSCLTGSRAYERFTGNQIAKIYQQNPEAYSHTERISLVSSFAASLFLGSYSPIDYSDGSGMNLLQIQDKVWSQACLGACAPHLEEKLSPPVPSCSVVGAISSYYVQRYGFPPGCKVVAFTGDNPASLAGMRLEEGDIAVSLGTSDTLFLWLQEPMPALEGHIFCNPVDSQHYMALLCFKNGSLMREKIRNESVSRSWSDFSKALQSTEMGNGGNLGFYFDVMEITPEIIGRHRFNTENHKVAAFPGDVEVRALIEGQFMAKRIHAEGLGYRVMSKTKILATGGASHNREILQVLADVFDAPVYVIDTANSACVGSAYRAFHGLAGGTDVPFSEVVKLAPNPRLAATPSPGASQVYEALLPQYAKLEQRILSQTRGPPE,seq_fec7bc0ccc72d2eb,cyclohexanone,1.1472593294538156,0.1815062406869803,0.8220577504462723,1.2820495612296723,1.7190180257892012,1.2891801206605586,0.6436906261142042,0.916518234291181,1.3545329193204634,1.0081457551416941,1.330648982764581,1.1067513187803277 +fold5_WT_idx009673,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c1,MTLAARLKQEFVSGWKPFEVVWLALFIIAQIWAYVQTPDSWLAMISGISGILCVVLVSKGKISNYFFGLIFAYTYFYVAWGSNFLGEMNTVLYVYLPSQFIGYFMWKANMQNSDGGESVIAKALTVKGWMTLIVVTTVGTLLFVQALQAAGGSSTGLDGLTTIITVAAQILMILRYREQWLLWIGLNILSIFLWAETPAIYLMYSAYLLNSLYGYYNWTKLVKRTN,seq_f50074b7206e1239,l-arabitol,0.010036370830705655,0.1525234389195313,0.19404882452039207,-0.30360502102856823,0.24853616983761928,0.08631701818098514,-0.1403403606527297,0.19791880806478046,0.16716790221148536,0.06318175617645494,-0.1419099166932326,-0.27095147231013017 +fold5_WT_idx009779,test,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O,MNPLSYTDERLDKTLRQLKPLFMKAFSAHDDSDVEWILFAFAPGRVNFIGEHVDYMGGYVCPAAVGDGCHILVGRVKHITDHKLRFSTTRDEYFELGHLGEKDHNKAWTTFIRGATSIRLSHHGVKLGAEPLKGICMMILGTLEMGAGMSASASFGIALLNALSTTITGRYKNPQLTPGRRYAILPRESHDEMIDLVKQGRRIETEFCGVQVGIMDQFASAFSVSNKFMVLDCTALTHKLCDITPVTGDDACFLLIDSMIKHDLLGATSGTYNTVRSDQEQAQEKISKQILGGKPFTFTELVRDPHKYTTTGDAVHFIKSCQKQLTRGEFERGYYNVTEQIRTRDFIALTDASTGLTHEERFREAGRILNEAHEGMRTLMKITTAELDFIHETINQEPGVAGGRMMGGGFGGCIILLLKKNVVDSVVCRVREKFKARFGVENKVYPVVMGDGAFVVSLANKSGPDSNL,seq_e3e62fdac8cebd06,phenylglyoxal,-0.4808910354384219,0.05106465050245837,-0.5667258094062401,-0.5631111857968362,-0.2907887868622151,-0.7463913905216409,-0.4103545245839927,-0.6264156844835999,-0.0954475370601856,-0.6756679770811073,-0.4051792962073667,-0.4288281623810343 +fold5_WT_idx009805,test,O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1,PSKAFETLPNIYLVGPMGAGKTTVGRHLAELLGREFLDSDHEIERKTGATIPWIFEKEGEVGFRTRETVVLNELTSRKALVLATGGGAITQAPNREFLKQRGIVVYLYTPVELQLQRTYRDKNRPLLQVENPEQKLRDLLKIRDPLYREVAHYTIETNQGAARDLAQKILQLILSNKLK,seq_90de29954b5d643a,"9,10-phenanthrenequinone",1.3027286298996739,0.10553549998087175,1.0730166054374495,1.0556225409273758,1.1185811101988061,1.2943743207636105,1.3010096261355848,1.2652472007481115,1.940833362529522,1.1553233892024337,1.1356605871823537,1.6876175558714914 +fold5_WT_idx009840,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MATTATCTRFTDDYQLFEELGKGAFSVVRRCVKKTSTQEYAAKIINTKKLSARDHQKLEREARICRLLKHPNIVRLHDSISEEGFHYLVFDLVTGGELFEDIVAREYYSEADASHCIHQILESVNHIHQHDIVHRDLKPENLLLASKCKGAAVKLADFGLAIEVQGEQQAWFGFAGTPGYLSPEVLRKDPYGKPVDIWACGVILYILLVGYPPFWDEDQHKLYQQIKAGAYDFPSPEWDTVTPEAKNLINQMLTINPAKRITADQALKHPWVCQRSTVASMMHRQETVECLRKFNARRKLKGAILTTMLVSRNFSAAKSLLNKKSDGGVKKRKSSSSVHLMPQSNNKNSLVSPAQEPAPLQTAMEPQTTVVHNATDGIKGSTESCNTTTEDEDLKGRVPEGRSSRDRTAPSAGMQPQPSLCSSAMRKQEIIKITEQLIEAINNGDFEAYTKICDPGLTSFEPEALGNLVEGMDFHKFYFENLLSKNSKPIHTTILNPHVHVIGEDAACIAYIRLTQYIDGQGRPRTSQSEETRVWHRRDGKWLNVHYHCSGAPAAPLQ,seq_aad084a6ce54915e,coniferyl aldehyde,0.5133243289837625,0.3462728334950155,0.8691507099849839,0.5107200582785607,0.22122384588587107,-0.2642563177304139,0.2759790829206761,0.7633756271201253,0.1212913336853747,1.3876345289959047,0.24089541269437198,1.00722900800217 +fold5_WT_idx009914,test,N=C(O)CC[C@@H](N)C(=O)O,MAELKFKTKAQNLKNLQTKLKKAKVLPLVLTSLEELISNEDKVLQDIQTLKANRLIIRSSSLSEDSMKNSNAGAFLSLANIKADSKDELLKALYEVANSMPSKSDEILVQPMLENITLCGVGFSVDKDNFSPYFCLQYDENGSNSSITDGSSKSAKTYYHYRNYLEFKDIRLQKIIELIKELEVLYDCHFLDVEFAFAIQDDKEELFCLQVRPLVMHEKNNLFHSLPKEALYRFYKRFESLKESRSRVLGDKAIFGVMPDWNPAEIIGLRPKRLAFSLYKEIITDNIWAYQRDNYGYRDLRSHPLIHSFLGIPYVDVRLSFNSFIPKKLDENIAQKLVNFYLDKLNKNHELHDKIEFNIVYSCYDFNSSKKLEELLNHGFNENEIKRLEFSLLELTNKIINPRSGFYLKDIQKAYKLKERYDGIINSNFSLIDKIYWLIEECKRYGTLPFAGVARAAFVAMQLLNSLVEIDFITKEEKDDFLNSLNTVSKNLSKQTNHLNFHNKDQFLKDFGHLRAGTYNILSPRYDEDFELYFDADQKDSKVYLQDKAFVFSKEKTRALNALLKEHGLEINACEFFDFLKQAIEGRELVKFEFTRLLSKAIVYIEELGKYYDIEKEDLAHLDIKSILNLYSSLYSINPKEQFIEEINRNKKEYELTQAIKLPSLLCNADEIFSFYNHSIIPNFITQKSITAFTAKENDKDLEGKIVLIYAADPGYDYLFTKNIAGLITCYGGANSHMAIRASELGMPAVIGVGEENFEKYLKAKKINIECESEQIFCL,seq_4e8a4fc43444bd27,d-mannuronate,0.6299083214277006,0.06426192159134853,0.6236751563591822,0.4829234207130219,0.27178168169139216,0.8326439986565309,1.0469514114193954,0.7192362147943778,0.4774332567047976,0.5022702054893156,0.6992753478063691,0.6428925206426235 +fold5_WT_idx010024,test,O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MDKINSRALYTPMHILTFQNALDIAEHFEGLGKVVQVEERTFPDGEVLVRVPEAGPVVVLVARLYPGVNDSVFKLFLALDALNDMGVGRVVVVAPYLPYARQDRRFRPGEPISAKALLKTLANLSVGALVAVDLHKPYIADYVPRVAVRNVYPAEEFAERLKGVDAVVSPDFGSLHRAEAVARILGVPYTYFEKYRDRETGAITLMPRRDLELRGARVAIVDDILSTGGTLVDACKAARTLGASEVYAAVTHCQLLKDAREKAKSCVDRLICTDSILNEFAEVKVGPLLRREVEKLL,seq_b442fd9d49590f6a,2-dehydro-d-gluconate,2.511765717720672,0.6206403041476021,2.1215323184159023,1.5427083267560913,2.4392364793813863,2.726101116888095,3.0442979957183947,2.3699529279773754,2.2185538765454624,2.8284167564117326,3.3619546154768982,2.464902763635376 +fold5_WT_idx010025,test,O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MDRPLLIFSGQSNRPLAQAIAEALGLPLGKSTTLRFANDNLFVRYEESLREGDVFIVQSFVPPVQDHLMELLMMVDAAKGASAARVTAVIPYFSYARSDKKDAPRISITARLIADLLQTAGADRVLTMTLHSPQVHGFFKIPVDHLSAEPVIANYFATRVDLENAVVVAPDAGDLKRASALARRLGLPLAFIDKERVSDTEVRVRMLVGEVEGKTALIVDDEISTAGSLVEAVEALMQAGAKEVYAAATHGVYVGPALDRIAKSPVKEVAATDTCPPKEGPKLRTLTVAPLFAEAIWRIHRGESVSSLFT,seq_a9b6e70dc97e476b,2-oxo-l-gulonate,1.2583174531874224,0.12287980763655071,1.3818147094844646,1.1845228529112957,1.2570582278457074,1.1748691781890146,1.4394980074680315,1.555282130604421,1.0318126637255685,1.2304746618622615,1.1909415374698733,1.136900562313585 +fold5_WT_idx010054,test,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MNAIILAAGFGSRLMPLTKDQPKCMVEYKNKKIIDYEIEALKSAGINEIAVVGGYLNDVLKNYLNKYDIEHFFINSKYDKTNMVHTFFCAKDFMLKCIEEKQDLIISYADIVYFQDCVQKLINAKEELAIVVDKSWCKLWSKRFANPLEDAETLKMTNGYIIELGKKANAYDEIEAQYIGLFKFSYQFLSEVIAFYEMLDRDILYDNKNFENMYMTSFLQALIEKYNNAKAVEIDGNWCEIDFMSDLEVQIEK,seq_88b2d5e581368357,nadph,-0.10044665410794036,0.12304753878164329,-0.07853708995375841,0.11843995531105234,-0.03439378631059864,-0.5200846032247598,-0.29446308562682455,0.2717500041298371,0.07513667893600529,-0.41306427392329337,-0.3366988729338328,0.20744853251676942 +fold5_WT_idx010067,test,O=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c1,MGVMGGTFDPIHYGHLVAASEVADLFDLDEVVFVPSGQPWQKGRQVSAAEHRYLMTVIATASNPRFSVSRVDIDRGGPTYTKDTLADLHALHPDSELYFTTGADALASIMSWQGWEELFELARFVGVSRPGYELRNEHITSLLGQLAKDALTLVEIPALAISSTDCRQRAEQSRPLWYLMPDGVVQYVSKCRLYCGACDAGARSTTSLAAGNGL,seq_d629dc464543a0d7,phenylpyruvate,0.7381817637187866,0.09079760222364541,0.7019806463736774,0.7464561417141492,0.7280997158677908,1.0529106656606708,0.6229583582865692,0.32697384032089516,0.690962300310433,0.8129804506970107,0.8669506859297322,0.8315448320269372 +fold5_WT_idx010179,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MLESANQIIQTIEAAGGEAYIVGGAVRDMLLKREPGDYDLATSLLPEAVMHLFPVVIPTGLDHGTVTVVLDHVPFEVTTFRSESTYSDRRRPDEVTLGVSLEEDLTRRDFTINAMALKPTGLVDLFGGQADLATKVVRTVGRAEDRFDEDALRMIRAFRFMSQLEFTLDPETERAIENKKQHLSSVAVERIAIEFEKLLLGPGRKAALAAMRRTGIGHYMPHMNDVILHQLMLLPFNGVSPDDVWTLVLVAGLHPESLRAWKRSKKQEGRAKTFAPLVHEQTLSDWQRYRLSDEELDHLNQMTGYRHEGRASLPIRRLQDLTVNGRDMMDLGLRKHQIKEALHHLEQQVVHRQLDNEREILLKEVMNWKNQHGTGSSRH,seq_7a7b284d7483b481,3-dehydroquinate,-0.8168497865979057,0.03480125465394379,-0.8417578582215698,-0.74012609597659,-0.8274171227568939,-0.797916510863751,-0.7402110336141662,-0.8360531123010849,-0.7982610354264722,-0.8662730087316409,-0.8476446133654324,-0.8728374747214566 +fold5_WT_idx010229,test,C[C@@H]1N=C(O)N[C@@H]1CCCCCC(=O)O,MTQAATRPTNDAGQDGGNNSDILVVARQQVLQRGEGLNQDQVLAVLQLPDDRLEELLALAHEVRMRWCGPEVEVEGIISLKTGGCPEDCHFCSQSGLFASPVRSAWLDIPSLVEAAKQTAKSGATEFCIVAAVRGPDERLMAQVAAGIEAIRNEVEINIACSLGMLTAEQVDQLAARGVHRYNHNLETARSFFANVVTTHTWEERWQTLSMVRDAGMEVCCGGILGMGETLQQRAEFAAELAELGPDEVPLNFLNPRPGTPFADLEVMPVGDALKAVAAFRLALPRTMLRFAGGREITLGDLGAKRGILGGINAVIVGNYLTTLGRPAEADLELLDELQMPLKALNASL,seq_04359069b0bdd010,shikimate,-0.8803288152219277,1.476337658889846,-1.4124962144560747,-0.2949680368984572,0.14422757904729377,-0.7164243178319732,-1.0454303564418725,-0.5328286304533142,-0.05100943815030956,-1.990397578487109,-1.0900612061030635,-1.8138999524443973 +fold5_WT_idx010488,test,CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCC,MKLRRTATYVTSLLAAVTLALTGASAAAAADAQAAGGYVALGDSYSSGVGAGSYDSGSGDCRRTPKAYPALWAAANSPASFDFVACSGAVTSDVLNKQMGPLNSSTSLVSLTIGGNDAGFADVMTTCVLQSEANCIARVNTAKAFVESTLPGRLDSVYSQVRAKAPSANVVVLGYPRFYKLNGTCVAGLTEGERTAINGAADLLNSVISKRAADHGYAYGDIAAAFTGHEICSGDSWLHSVKWTGINDSYHPTAAGQSGGYLPVLNSKA,seq_3309c7332b56ff48,(s)-malate,1.2681465682038868,0.4575220699489535,1.4835811883923213,0.937999356938866,0.8602515281416875,0.010579200907105069,1.3353535730838177,1.8270982853057136,1.9234018518595566,0.7003341591122549,2.1792723077969147,1.423594230500629 +fold5_WT_idx010518,test,CC(=O)Oc1ccc2c(C)cc(=O)oc2c1,MILRILNLVMLAILARTTFAQLQQVTNFGPNPTNVGIYAYRPSGLPANPALIVAMHYCTGTAQAYYSGTRYATLANTYKFIVIYPNAPDSGGCWDVHTNATLTHDAGGDSLGIASAIRYAINTWGVDRNRVFATGTSSGAMMTNVLAGAYPDLIKAGAAFAGVPYGCFAGPGMWNSQCAQGQLTKTAQQWGDQVRSGYPGYTGSRPKMQIWHGTRDETLNYNNFDEAIKQWTNIFGYSTTATQVQQNSPLSGWTRSTYGPNFQAISAANVPHNIPVQENDVLNWFGITGGGPTTTTTTTGPTQPPTTTTPGGPLQTQWGQCGGIGWTGPTACQPPFTCQYTNDWYSQCR,seq_9c3318c59800ac77,d-galactose,2.5617489862130833,0.10989390168123858,2.4720875528635555,2.087274104773982,2.7067962041790374,2.7150178492289165,2.71713233889504,2.73411369997757,2.4250227525387067,2.6299699120742046,2.561183056878689,2.568892390721127 +fold5_WT_idx010640,test,CCCC(=O)Oc1ccc([N+](=O)[O-])cc1,MPSGENQFYVDKPSRGENYGAYVADELVEFTRKMFPLSYKKEDTFIAGLSMGGYGALINGLKYHETFSHIGAFSPGLMIDDIASRSELLSVTGWSMDFYGNSFGGIDTIKNSDKDYYYLIDQLLENKKEIPKIYLPIGTDDFLLESVRGFKSFVDKREVPLTYIEDDGGHEWDFWDKYVKNFLEWLPLEEKGNYLNSGNVAEHGFRDADAQKAQAALVAWFEETLKK,seq_0cb6cd020c95fc06,nad+,2.6006236996992973,0.0316510152891043,2.6289034175920856,2.6616678626406145,2.671120805059572,2.682188557178397,2.585594173701518,2.5874808037333477,2.7295682434055486,2.5558924565353323,2.3778238820318287,2.525996795114727 +fold5_WT_idx010724,test,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,MGFLRNRIVGITLAGAVALGSAGTGSAAMETAKKKEEPKVKNVIMMVMDGTSSSAPTLARWYKGEPLAMDQIVSGGVRTYSAESAITDSAPAATAMATGRKSNSSYIGVLPSKVNTPGVEKVREKDHYRPVANVLEGAKQKGKATGIIATSEIQHATPAGYSGHHKDRNNFEVLGEQQVYQNMDVVLGGGKESLQPGTKDKSREDGEDLVKVLKDKKYDFVETKDQLLKSKSKKIWGAFSQRDLAYDMDRRATHPEQPTIAEMTKKSIQTLSKDKDGFFLFVEGSKPDWAAHQNDPIGMISDVLAFDNAVKEALDFAKKDKHTMVIAVSDHGNSGISIGNSNTTKGYDTTPVSAYVDPLKKAKMTVEGATGKLKDDLSNIEEAAKLYGLDDLTPAEKEQLKSVKNKKEAASLFTKLLSNRANIGFTTGGHTGEDVFLYSYGPEKPQGLVENTDIAKTMAKAMGFNLDKLTNELFIEAKQAFKKAGASVTIDQKDPANPVLVAARKKAKAEMPVNKNIIRINGKEYELDSVIVESNGSFYVPKEAVQLFKKYAR,seq_4fed8ad0a08da007,"5beta-androstane-3beta,17beta-diol",1.2184127440358918,0.09230693752124841,1.273969619808759,1.0990190348677837,1.3458907384789196,1.1902803118855456,1.4615300250406955,1.1456689685407127,1.2175777419131404,1.4210209383495653,1.134895825203744,0.8942742362700535 +fold5_WT_idx010725,test,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,MPHQNRQGRWCRKGWAVVALTGSMSWMPLANAAEIKNVILMIGDGMGPQQVGMLETYANRAPDSIYQGRSTALYQLAKEGVVGASLTHPEDAVVVDSACSATQLSTGIFTGGEVIGIDSEGNRVETVLELAKRVGKATGLVSDTRLTHATPAAFAAHQPHRSLENAIAEDMLMTGPDVMLSGGLRHFVPYSVSEPGESAGSVETLMQGAWSPTSKRKDERNLLQEAADQGYGLAFTRDQMAALNGTKVLGLFANSGMADGISFRDSHDDPQRQQPTLHEMTQKALSMLEQDDDGFFLMVEGGQIDWAAHSNDAGTMLNELIKFDEAVQGVFDWARDRDDTIILVTADHETGAFGFSYSSANLPAAQKKSGPAFADQDYAPNFNFGDFSILDSLYEQKQTYYELLSDFEALPQGERTPARLMAAVNGNSDFQITEAQAAEVLANKPNPYHVDGHSYLGVSEVPAVHDFDAFFPYNDRGNLLARALATQQNTVWGTGTHTHTPVNVFAWGPANDILPVSSILHHSEIGQYLKTVVAK,seq_0e7d6f85d878716b,5beta-dihydrotestosterone,4.26917396004581,0.6820794150009313,3.6851813142223055,4.523237909793062,4.726801003562155,2.9687156322238253,4.388893222050214,4.566330135035865,4.52211880171577,4.76518167638428,3.976402436976217,4.568877468494414 +fold5_WT_idx010751,test,N[C@H](COP(=O)(O)O)Cc1cnc[nH]1,MKKLDYHFHSHFSADSEELPRKHVTEAIAHGLEEICFTEHRDFYFPGMDFSLNLPEYFQEINRLQAEFKDKIKIKIGLEMGIDLRFKSEINQFIDSAPFDFVIASVHEIGDIEVYDGTEFYLQKIKEEAQREYLLACLDVVQNFENYNSFGHLDYVARYGPYTDKSIKFAENREILFEILRALASKEKALEINTRLFDDPKTEQFYSDLLINFKKLGGKFITLGTDSHIAKRDWLSIHKARTLIKKAGFHELATFSGMKIDKNKKSIKE,seq_149449d0a1c56d2b,nad+,2.222753167487995,0.038054755947079855,2.150939041398188,2.219931576961979,2.0887237137525214,2.264652834483307,2.315636900084885,2.0624778842828917,2.3406981777236804,2.2803783319245317,2.2662939012514647,2.2377993130164984 +fold5_WT_idx010802,test,O=C(O)C1(O)C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@H](O)COP(=O)(O)O)O1,MQQKLENIKFVITDVDGVLTDGQLHYDANGEAIKSFHVRDGLGIKMLMDADIQVAVLSGRDSPILRRRIADLGIKLFFLGKLEKETACFDLMKQAGVTAEQTAYIGDDSVDLPAFAACGTSFAVADAPIYVKNAVDHVLSTHGGKGAFREMSDMILQAQGKSSVFDTAQGFLKSVKSMGQ,seq_0a53934b096d842d,glyoxylate,-0.9344422857459319,0.5727745848695455,-1.0936391294920158,-1.0594353196999244,-0.9075739847323513,-0.9582887164667674,-0.8952065077331451,-0.8098807827309503,-0.7491087981725263,-1.0598178374447933,-0.9276447285998827,-0.8838270523869621 +fold5_WT_idx010811,test,Cc1cc(=O)oc2c(F)c(OP(=O)(O)O)c(F)cc12,MPPSPLDDRVVVALSRPVRPQDLNLCLDSSYLGSANPGSNSHPPVIATTVVSLKAANLTYMPSSSGSARSLNCGCSSASCCTVATYDKDNQAQTQAIAAGTTTTAIGTSTTCPANQMVNNNENTGSLSPSSGVGSPVSGTPKQLASIKIIYPNDLAKKMTKCSKSHLPSQGPVIIDCRPFMEYNKSHIQGAVHINCADKISRRRLQQGKITVLDLISCREGKDSFKRIFSKEIIVYDENTNEPSRVMPSQPLHIVLESLKREGKEPLVLKGGLSSFKQNHENLCDNSLQLQECREVGGGASAASSLLPQPIPTTPDIENAELTPILPFLFLGNEQDAQDLDTMQRLNIGYVINVTTHLPLYHYEKGLFNYKRLPATDSNKQNLRQYFEEAFEFIEEAHQCGKGLLIHCQAGVSRSATIVIAYLMKHTRMTMTDAYKFVKGKRPIISPNLNFMGQLLEFEEDLNNGVTPRILTPKLMGVETVV,seq_07e6efb399c7bb5c,nadh,-0.9446596072279199,0.061593215423085046,-1.0140837930810322,-0.8745746184894957,-1.0629879806065063,-1.1685533301654645,-0.8073348416926894,-0.827792877317506,-0.8604316067057348,-0.990395740222113,-0.8080742168656886,-1.0323670671329679 +fold5_WT_idx010869,test,N[C@H]1[C@H](O)[C@@H](COP(=O)(O)O)OC(O)[C@@H]1O,MLLSKKSEYKTLSTVEHPQYIVFCDFDETYFPHTIDEQKQQDIYELEDYLEQKSKDGELIIGWVTGSSIESILDKMGRGKFRYFPHFIASDLGTEITYFSEHNFGQQDNKWNSRINEGFSKEKVEKLVKQLHENHNILLNPQTQLGKSRYKHNFYYQEQDEINDKKNLLAIEKICEEYGVSVNINRCNPLAGDPEDSYDVDFIPIGTGKNEIVTFMLEKYNLNTERAIAFGDSGNDVRMLQTVGNGYLLKNATQEAKNLHNLITDSEYSKGITNTLKKLIGS,seq_8e05e6865f2072e5,nadph,1.4361611567873216,0.03964777826544097,1.399650718248133,1.4354746090454682,1.2414286582164755,1.4846390797062312,1.5026393940638993,1.4881337065243754,1.5192891104713735,1.4256090626575588,1.3775347576238128,1.4872124713158867 +fold5_WT_idx010919,test,O=[N+]([O-])c1ccc(OS(=O)(=O)O)cc1,MQKISIIFNLFLSLGCLAFTFNGSASETKNEWITLGTMAGPIPNAKHSQPANAMLVNGNTYVVDAGDGTAGQLAKVGLDIKNVDAVFLSHLHFDHTGGLPAILSLRWQTSARNELVVYGPPGTQQTVDGIFEYMTYGTLGHYGVPGQVPAPANTNIKVVEVEDGTQLKLPDFTVDVIRNSHYSWPKGSEEWKKFQALSFKFSLQDYTVVYTGDTGPSSAVEKLSSGVDLLVSEMMDIDHTVNMIKETNPQMPKGKFIGIHKHLSKHHLSPKQVGELAKAANVGSLVITHMAPGLDTQAEIDFYTKQVASEYKGPISVAQDLNRYELKR,seq_1c8c30c2b057a0b9,3-phosphohydroxypyruvate,2.3225074847021174,0.1568420170671061,2.404003173703404,2.224451373217262,2.4887971930727155,2.6009843962290793,2.549966415247626,2.2184676459461903,2.4778951389681785,2.4063777475876327,2.3482057100829308,1.5059260529661516 +fold5_WT_idx010927,test,CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl,MQPKIYWIDNLRGIACLMVVMIHTTTWYVTNAHSVSPVTWDIANVLNSASRVSVPLFFMISGYLFFGERSAQPRHFLRIGLCLIFYSAIALLYIALFTSINMELALKNLLQKPVFYHLWFFFAIAVIYLVSPLIQVKNVGGKMLLVLMAVIGIIANPNTVPQKIDGFEWLPINLYINGDTFYYILYGMLGRAIGMMDTQHKALSWVSAALFATGVFIISRGTLYELQWRGNFADTWYLYCGPMVFICAIALLTLVKNTLDTRTIRGLGLISRHSLGIYGFHALIIHALRTRGIELKNWPILDIIWIFCATLAASLLLSMLVQRIDRNRLVS,seq_9ea60071b4ea84cb,nad+,3.67074323863363,1.6583737991483591,4.3201744959902255,3.1775703209221953,3.030989640438778,4.1272033444357845,4.409259556853198,3.414234626532361,4.327031966992101,3.953578878199045,3.4236479844316987,2.5237415715409104 +fold5_WT_idx011003,test,NC1C(O)O[C@H](CO)C(O[C@@H]2O[C@H](CO)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@H](O)C2N)C1O,MRYLATAAVLAGAGLASAYSVPANLQQIYNKHKTGTCQNKLQDGFSDGISGPGTSAYCGDIQGAIFLHSSANGGQYDNMDIDCDGANNSGGDCANDPSGQSMTAFMDTVKQYGISDLDANIHPYVVFGNSGSSPTFDPQQYGMQPLSVMAVVCNNQLFYGVWGDTNGDIATGEASISLAKLCFPNDGITGDNGHDQDDVLYIGFTGQDTVPGASAAWTASDTSTFEESIKGLGDRLVAKLSA,seq_ab5fc15dcf41f1e0,d-mannitol,1.0129750143195502,0.8410735157076792,0.9157067360985699,1.5009986256715175,1.4146654845908577,2.04834670807158,0.42518929938893824,1.5003661684849288,0.18110239905709824,-0.4122760645816176,1.2008339376776251,1.3548168487360026 +fold5_WT_idx011013,test,O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO,MLMKYAHHFHAYQPGDIVHVKDGDGSRPIEYEERRSPVAIRIRGEEVRGENWTRAMLYSYEHIADTLSRMEGVSIDIEPFTFLMLLRYRRRAFEDTVELLQRFDAVPTTPFHPIVPHLDEFEQRILARVSFDFYAPLIGKKPVIGYWLPEAVITRKTAEIVESSTDRRLVFLLDERQLLYDFPQAKHSCNRYSSSFVFGREWSLSDAFAFNTLDVPGLVERTLSYRDDHKENLGVPYLVFTASDLESLLGNPEQLDRFTAWMDGLKGRGVERVSAMEFVAKKLSGEFRRLDGECSFEMPVKDYSSWSDYFDLSLDGKTSDSRWLGYRRADGRVFAREARGKGISQLWKVAFTRLFEELNRTVRLGVLKGLAELNALSEEFLVRYARVFFRDYYDHFGLETSMDYVLEPANGDEKALRLGRIYYLMLLANHSCPRFWENLDTRVAFGNISTMAKALIELMRYFDGSELQGFFIEAYLKLLNFDKLYHLWNLSAMPPLEGWETSWRAWEEALKPEVPNSGYNVVTRAALYVGKRDLRGELRNLIGHYNLDWAVADTGHIPGEVHGDWENREWCEHRL,seq_1e7ad521833b79b1,l-mandelate,0.7340073206406195,0.17704226997381134,0.7825027327313179,0.6285618802250365,0.8084296109286968,0.5477038600405596,0.9175477643659631,0.7626902330979394,0.5686897970071151,0.8108580789374704,0.7770492813758691,0.7360399676962268 +fold5_WT_idx011031,test,COc1cc2c(=O)c(-c3cc4c(cc3OC)OCO4)coc2cc1O[C@@H]1O[C@@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,MHAMTFKAILLLGLLALVSTSASIAFAKEVRATITEVPPFNRNSFPSDFIFGTAASSYQYEGEGRVPSIWDNFTHQYPEKIADGSNGDVAVDQFHHYKEDVAIMKYMNLDAYRLSISWPRILPTGRASGGINSTGVDYYNRLINELLANDITPFVTIFHWDLPQALEDEYGGFLNHTIVNDFRDYADLCFNLFGDRVKHWITVNEPSIFTMNGYAYGIFAPGRCSPSYNPTCTGGDAGTEPDLVAHNLILSHAATVQVYKKKYQEHQNGIIGISLQIIWAVPLSNSTSDQKAAQRYLDFTGGWFLDPLTAGQYPESMQYLVGDRLPKFTTDEAKLVKGSFDFVGINYYTSSYLTSSDASTCCPPSYLTDSQVTFSSQRNGVFIGPVTPSGWMCIYPKGLRDLLLYIKEKYNNPLVYITENGMDELDDPSQSLEESLIDTYRIDSYYRHLFYVRSAIGSGANVKGFFAWSLLDNFEWNEGFTSRFGLNFVNYTTLTRYHKLSATWFKYFLARDQEIAKLDISAPKARWSSSTMIKEEKRKPKWAIQAF,seq_a171d2329acb0ebe,benzyl alcohol,2.2436645453210504,0.2640892314755119,2.378812102602036,2.149971508215119,2.2240114678648037,2.2760525793822595,1.9756195023778296,2.197234628972435,2.4064912298411154,2.30660924260536,2.350236157238806,2.1716070341107367 +fold5_WT_idx011041,test,Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)ccc12,MSWQKCSSGGSCTTVQGEVVIDSNWRWVHDKNGYTNCYTGNEWNTTICSDAKSCAANCALDGADYSGTYGVTTSGNALTLKFVTKGSYSTNIGSRLYMMASSTKYQMFTLLGNEFTFDVDVSKLGCGLNGALYFVAMDEDGGMSKYSANKAGAKYGTGYCDAQCPRDLKFINGQANSAQWTPSSNDQNAGVGQYGSCCAEMDIWYANSISAAVTPHPCETVEQHQCEGDSCGGTYSGDRYGGDCDPDGCDFNAYRQGVKDFYGPSMTVDTTKKFTVVTQFIKGSDGELSEIKRFYVQDGKVIENANSTIPNNPGNSITPDFCKAQKVAFGDRDVFNEKGGFPQFSKAVQTPMVLVMSLWDDHYANMLWLDSTYPVDADPSEPGKARGTCDTSSGVPKDVEANQASNQVIYSNIKFGPIGSTFKQS,seq_d71eec3194b7aad5,"2,4-hexadienal",-0.6098838861828122,0.28672588305995655,-0.642785076849495,-1.3313065744611903,-0.6999354756970745,-0.7255944000152555,-0.4963964509072484,-0.8153549836351571,-0.5462253049626352,-0.1609366437204397,-0.1899306135458857,-0.4903733380337406 +fold5_WT_idx011198,test,O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,MDSNGYLVVGVVAFALPCSFRVSLTDSVPLFSPVHDAASLTRNSFPAGFIFGAGSSAYQFEGAAKEGGRGPSIWDTFTHNHPEKIRDGANGDVAVDQYHRYKEDVKIMKDMNLDSYRFSISWPRILPKGKLSGGVNQEGINYYNNLINELLANGVLPYATLFHWDLPQALEDEYGGFLSSHIVDDFQDYADLCFKEFGDRVKFWTTLNEPWLFSQGGYATGATAPGRCTGPQCLGGDAGTEPYIVTHNQILAHAAAVHVYKTKYQAHQKGKIGITLVSNWFIPLAENSTSDIKAARRAIDFQYGWYMEPLTKGEYPKNMRALVGSRLPKFTKWQAKLVNGSFDFIGLNYYSSGYINGVPPSNDKPNFLTDSRTNTSFERNGRPLGLRAASVWIYFYPRGLLDLLLYTKEKYNNPLIYITENGMNEFNDPTLSVEEALMDIYRIDYYYRHFFYLRSAIKAGANVKGFFAWSFLDCNEWFAGFTVRFGLNFVDYKDGLKRYPKLFAQWYKNFLKRN,seq_6df4cc969372be91,d-sorbose,1.3338399637445526,0.08946471734788486,1.343191332833188,1.159150406635074,1.2952456028942623,1.3954873815866122,1.2003085725299827,1.370533668415075,1.3773252978290407,1.4089313486564339,1.3640424536782745,1.4241835723875818 +fold5_WT_idx011243,test,OC[C@H]1O[C@@](CO)(OC[C@@]2(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O,MISPLLKTLPLLAAVYAAELDLPNLSALNKRQDNSSASTECSLDQTVAPGNLTLCGNATLFTTFRPKARFIAPEGWMNDPMGLYQRADGSIHAGYQSHPKHIQWGNISQGAAYSSDFTSWTDFNGSEGYKTIWPSQIYDIRGVFDGSIIKEGIDGYPTILYTSTSFGPLGATLNEAEGTETQSLAYTTDDGASWIKLGYGAGQNPVIYEWPETNLTGFRDPYVFQSPRLEALLANTTSITNATGDHFATISGGVHGDGARLFLYRQHTTGEFIKWTYLGPLVTTGYKESYGEWSGNYGINFETAGVTRLNPAGAAWDNGSDTTAVDFVTFGTEQGRADHQNHWPLWAAVDYEVRDNGSIEAVIAYSGVQDWGRSYAYASFPVEGYRQVSVGWIYEDDDNVILAKQFGYQGAFTLFRDLFVKVVENVSPSTPGLFEQASWSTKNSTDGMSVTVTTLGQRVVPETLAAYKGNSTVSTLAPVMLNESAAAYTPFSSQPTDRFYALTGSFEFGLNTTAKAGFRVLASEEEYTDIWFDPASENLTVVRTASSLIKSFGNDTELAKVKLYEIVGAESKTLNLTVFVDGSVIEIYANDEVALSTRAYPWLANSTGAGLLADGTTAGDVVGVSGLELWDGLVDAWPARPANTSQGLVWDGPTAAMYGLFAGY,seq_3166ea6f1ccda147,pyruvate,0.40976097676124323,0.09951556912140744,0.37755420349750646,0.28779277447957285,0.7280219392488393,0.3865634114082134,0.32043016117680945,0.38740503001379833,0.3987499732285541,0.4010469196817191,0.38294321811765697,0.4271021367597623 +fold5_WT_idx011284,test,O=[N+]([O-])c1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1,MAANDLAPLITHLYTADPSAHSFNGKLYVYPSHDRETEIEDNDNGDQYDMNDYHVFSMEEMGGPVTDHGVALKAEDIPWVSKQLWAPDAAEKDGKFYLYFPARDKDGVFRIGVASSDKPEGPFTPEPEPIKGSYSIDPASFVDTDGQAYLYFGGIWGGQLQCWRSGKYDASAYTSMENSGDEDAIQPRVAKLTNDMKEFDGPIRNLAILDEHGQPLKAHDHDRRFFEAAWMHKYNGKYYFSYSTGDTHFLCYAIGDHPLGPFTYAGRILEPVVGWTTHHSIAEFKGKWYLFHHDASLSKGVNHLRCVKVREIFYDKDGKITLTPQ,seq_581e31d20b90ac96,guaiacol,0.8811546087971086,0.08365314684152358,0.9680489849220232,1.0769235129841215,0.845832220389324,0.8457008977508993,0.7191603527533226,0.7482844144171171,0.6989673494115634,1.017154611839248,0.4769957383585475,1.4144780051449197 +fold5_WT_idx011307,test,OC[C@H]1O[C@@H](OC2[C@@H](CO)O[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,ASSFEWFGSNESGAEFGSGNIPGVEGTDYTFPNTTAIQILIDAGMNIFRVPFLMERMIPTEMTGSLDTAYFEGYSEVINYITGKGAHAVVDPHNFGRYYGTPISSTSDFQTFWSTLASQFKSNDLVIFDTNNEYHDMDESVVVALNQAAIDGIRDAGATTQYIFVEGNAYSGAWTWTTYNTAMVNLTDPSDLIVYEMHQYLDSDGSGTSDQCVSSTVGQERVVDATTWLQSNGKLGILGEFAGGANSVCEEAVEGMLDYLAENSDVWLGASWWSAGPWWQDYIYSMEPPNGIAYESYLSILETYF,seq_38589386c1334016,h2o2,1.0779939292428462,0.3922458345346791,-0.16301761584105579,1.249517849286446,1.6199324034996663,0.780727782265991,0.8922465055769724,1.558793118360951,1.547946412962867,1.6066530403996204,1.1069059147292826,0.5802338811877219 +fold5_WT_idx011331,test,CC(O)=N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O,MKVRAIKSFLATTMAMTFLVSMGQGSILTKANTINNMKYVTEAFGAIPTEEQVSYQKEELTAFIHFGVNTFTGREWGDGTENPEIFNPTNLDADQWVKTLADAGFGRVILTAKHHDGFCLWDSAYTKHDVASSPWKNGKGDVVKEVSEACAKYNIKFGVYLSPWDQNSEHYGEGNGGDYNEFYMNQLRELLTNYGPIAEVWMDGAKGSNVKQEYNFEEWFALIKELQPECLIFSPQGPDIRWIGNEKGYAGEPCWSTIDIEKMKERENPTYLNNGEEGGSDWVVGESDVSIRPGWFYHESQDNEVKSLEKMMDIYFKSIGRNSVLLLNVPPNKEGKLHENDVNRLKEFGETIKELFNDDLALNKEVIVDSFANRDETYGANKIVDGDYDTYWAPDNSSKTGTIEIDLGGSKEFDVISLQEYIPLGQRVSSFNIEVLQGENWNKVYEGKTIGYKRLIRISPTKGEKIRINITGSLEVPLINNVGVYKQPISIELPSGPPAGLKVLNDDNKGNELEQFNFSDGWVYETIHGENDLGGDAHYTSKTNATVNIKFNGTKFFLSGTKDSGHGIMEISIDGENPVEVDLYSPNRKCKEIVFESEDLSDGEHEVTVKCTGRKNSSSRGTAAHIDGAYVLDNGGKGMVEFEKVGYEVSENIGTATFKVIRKGGSNGKLEVNYDTLAGTALNGVDYQTWSGTLAFNEGETEKTFDITIIDDKEKEEPKEFYLKLSDPIGGILGFNSRATVTINDDEQIKIETKDTGDGLHQFNFSGGWNKETDGAWTNNMNSTFSIKFRGKQISLIGAKDPNHGIYEISIDGGEFVEVDAYAESRVTNQVIYESEVLTSGEHILNFRLKGENPHGGRADGQLNYALVDTSEDNLVEPEMPTTDLNKDGKVDIGDLSLASKHYGENIKEYDINGDGVIDEFELNSITNDILK,seq_2a512ed3de5acdb8,reactive blue 5,1.3980876568536884,0.012067874554577473,1.3479663647002154,1.3387662211574982,1.4507438401958495,1.410635621359814,1.414958986895878,1.320733930862499,1.417038218491134,1.4673906225748594,1.3686965687620662,1.4439461935370674 +fold5_WT_idx011344,test,O=[N+]([O-])c1ccc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)cc1,MSKSIARMTIDPQYQLADVDPRLFGSFIEHLGRAVYGGIYEPDHPSADEMGFRQDVLELVRELQVPIVRYPGGNFVSGYRWEDGVGPLASRPAQLDLAWRSLEPNRVGVNEFVEWAKRANSEVMMAVNLGTRGIDEAKQIVEYCNHPGGSYWSDLRKSHGYEQPHGIKVWCLGNEMDGPWQIGHKTAEEYGRIAEEAAKVMKWVDPSIELVACGSSGSKMPTFPDWERIVLEHTYDHVEYISMHSYYGNRENDLATYLAQSLDMDHFIRSVIATCDYVKAKKRSKKTINISFDEWNVWFHSNEADKQVAPWQVGPPLLEDVYTFEDALVVGCLLITLLRHADRVKMACLAQLVNVIAPIMTENGGVSWKQTIYYPFLHASRYGRGKVMHCSLQSPKYDCKEFTDVPLVESVAVWNQDIAELTIFAVNRSQDGGIELECDIRGFAQASVIEHTVLVHSDLKAANTKEEPQEVIPQHAQGAKVDGGLLFAPLPKLSWNVIRLRV,seq_9b4d84e9928f4158,h2o2,1.5420220450659714,0.14534025462257816,2.0251683804967096,1.3015850686843042,1.3585290660888159,1.4746658693924717,1.4333671809393773,1.9037250634749752,1.217345655288686,1.836144243166168,1.3116692996513946,1.5580206234768126 +fold5_WT_idx011378,test,OC[C@@H]1OC=C(O)[C@H](O)[C@H]1O,MPYLKRVLLLLVTGLFMSLFAVTATASAQTGGSFFDPFNGYNSGFWQKADGYSNGNMFNCTWRANNVSMTSLGEMRLALTSPAYNKFDCGENRSVQTYGYGLYEVRMKPAKNTGIVSSFFTYTGPTDGTPWDEIDIEFLGKDTTKVQFNYYTNGAGNHEKIVDLGFDAANAYHTYAFDWQPNSIKWYVDGQLKHTATNQIPTTPGKIMMNLWNGTGVDEWLGSYNGVNPLYAHYDWVRYTKK,seq_56b3f2b328c4f3d1,guaiacol,2.3288618096058054,0.6891924867988299,1.9273990926724212,3.098030698968749,2.4337077751687586,2.039066724144127,2.863023572418647,1.6533844057947573,1.2300260787476502,2.5906283697946746,2.5848589757893836,2.868492402558885 +fold5_WT_idx011399,test,OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,MRIVNKKIIFFGDFGIDDAVALIYANKTCKLDILGIVAEYGNVSRDIVTENVYFLERYYATQVKIIEGASRPMTAEEPLFFPEIHGDHGLGPIIPPEMRICKRENFCELIKLIEPCPEDIIIVATGRLTTLATLFLLYPNIMDRICSYYIMGGAFLFPGNVTPVSEANFYGDPIAVNIVMKYAKNASIYPLNVTQGALITPEMANIIDKQGTGQAKLIKPMIDFYYENFYKKEYPGIGGSPIHDLLPFISFINDSIFEYKKSAVWISTTNDVTRGQSVADFRKIAEPTRFDDRPIQRIAVGFNYAAFKEEFMRTILKPDCP,seq_9af7581181ea80e6,3-methylcatechol,1.6265342161907814,0.03631095905189241,1.651343614945313,1.6395110759832303,1.6661581711423223,1.6724647410030573,1.575314533184733,1.5689309326444865,1.709891158364147,1.7111455798558675,1.5010676002050762,1.5695147545795827 +fold5_WT_idx011527,test,N=C(N)NCCC[C@H](N=C(O)[C@H](Cc1ccccc1)N=C(O)[C@@H]1CCCN1C(=O)[C@H](CO)N=C(O)[C@H](Cc1ccccc1)N=C(O)CN=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)C(=O)O,MSDLLSVFLHLLLLFKLVAPVTFRHHRYDDLVRTLYKVQNECPGITRVYSIGRSVEGRHLYVLEFSDHPGIHEPLEPEVKYVGNMHGNEALGRELMLQLSEFLCEEFRNRNQRIVQLIQDTRIHILPSMNPDGYEVAAAQGPNKPGYLVGRNNANGVDLNRNFPDLNTYIYYNEKYGGPNHHLPLPDNWKSQVEPETRAVIRWMHSFNFVLSANLHGGAVVANYPYDKSFEHRVRGVRRTASTPTPDDKLFQKLAKVYSYAHGWMFQGWNCGDYFPDGITNGASWYSLSKGMQDFNYLHTNCFEITLELSCDKFPPEEELQREWLGNREALIQFLEQVHQGIKGMVLDENYNNLANAVISVSGINHDVTSGDHGDYFRLLLPGIYTVSATAPGYDPETVTVTVGPAEPTLVNFHLKRSIPQVSPVRRAPSRRHGVRAKVQPQARKKEMEMRQLQRGPA,seq_1f8049b98e080cf7,2-chloro-6-methylhydroquinone,1.5862188101888013,0.07169407282030793,1.5541002144262754,1.6111038621213447,1.358623601480521,1.5709019035623402,1.5405368473167462,1.6410918708446305,1.7544496021703546,1.6066661689337658,1.6294438773000215,1.595270153732013 +fold5_WT_idx011544,test,Cc1c(C(O)=N[C@H](C(O)=N[C@H](C)[C@@H](O)[C@H](C)C(O)=N[C@H](C(O)=NCCc2nc(-c3nc(C(O)=NCCC[S+](C)C)cs3)cs2)[C@@H](C)O)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](OC(=N)O)[C@@H]2O)c2cnc[nH]2)nc([C@H](CC(=N)O)NC[C@H](N)C(=N)O)[nH]c1=N,MSSSGLNSEKVAALIQKLNSDPQFVLAQNVGTTHDLLDICLKRATVQRAQHVFQHAVPQEGKPITNQKSSGRCWIFSCLNVMRLPFMKKLNIEEFEFSQSYLFFWDKVERCYFFLSAFVDTAQRKEPEDGRLVQFLLMNPANDGGQWDMLVNIVEKYGVIPKKCFPESYTTEATRRMNDILNHKMREFCIRLRNLVHSGATKGEISATQDVMMEEIFRVVCICLGNPPETFTWEYRDKDKNYQKIGPITPLEFYREHVKPLFNMEDKICLVNDPRPQHKYNKLYTVEYLSNMVGGRKTLYNNQPIDFLKKMVAASIKDGEAVWFGCDVGKHFNSKLGLSDMNLYDHELVFGVSLKNMNKAERLTFGESLMTHAMTFTAVSEKDDQDGAFTKWRVENSWGEDHGHKGYLCMTDEWFSEYVYEVVVDRKHVPEEVLAVLEQEPIILPAWDPMGALAE,seq_4c70efeb70c2f357,"(3,5-dihydroxyphenyl)acetyl-coa",0.7074152391368489,0.05778982049100989,0.6382123225430771,0.6996009006426644,0.7404753236068937,0.6866894348744619,0.7771349898175334,0.8308006952738456,0.7257150469364733,0.7333502592632161,0.6400590945441589,0.6021143238661635 +fold5_WT_idx011545,test,Cc1c(C(O)=N[C@H](C(O)=N[C@H](C)[C@@H](O)[C@H](C)C(O)=N[C@H](C(O)=NCCc2nc(-c3nc(C(O)=NCCCCNC(=N)N)cs3)cs2)[C@@H](C)O)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](OC(=N)O)[C@@H]2O)c2cnc[nH]2)nc([C@H](CC(=N)O)NC[C@H](N)C(=N)O)[nH]c1=N,MSSSGLNSEKVAALIQKLNSDPQFVLAQNVGTTHDLLDICLKRATVQRAQHVFQHAVPQEGKPITNQKSSGRCWIFSCLNVMRLPFMKKLNIEEFEFSQSYLFFWDKVERCYFFLSAFVDTAQRKEPEDGRLVQFLLMNPANDGGQWDMLVNIVEKYGVIPKKCFPESYTTEATRRMNDILNHKMREFCIRLRNLVHSGATKGEISATQDVMMEEIFRVVCICLGNPPETFTWEYRDKDKNYQKIGPITPLEFYREHVKPLFNMEDKICLVNDPRPQHKYNKLYTVEYLSNMVGGRKTLYNNQPIDFLKKMVAASIKDGEAVWFGCDVGKHFNSKLGLSDMNLYDHELVFGVSLKNMNKAERLTFGESLMTHAMTFTAVSEKDDQDGAFTKWRVENSWGEDHGHKGYLCMTDEWFSEYVYEVVVDRKHVPEEVLAVLEQEPIILPAWDPMGALAE,seq_4c70efeb70c2f357,phenylacetyl-coa,0.7468608486708953,0.057281499205028785,0.7418283085632958,0.6444072998635773,0.7589715882336175,0.7874427291055173,0.8364139268573577,0.7938349203816484,0.7456586827234164,0.7332585335767352,0.8071500388455217,0.6196424585582662 +fold5_WT_idx011549,test,C[C@H](N)C(O)=N[C@@H](C)C(O)=N[C@@H](C)C(O)=N[C@@H](C)C(=O)O,MKKVSTLDLLFVAIMGVSPAAFAADLIDVSKLPSKAAQGAPGPVTLQAAVGAGGADELKAIRSTTLPNGKQVTRYEQFHNGVRVVGEAITEVKGPGKSVAAQRSGHFVANIAADLPGSTTAAVSAEQVLAQAKSLKAQGRKTENDKVELVIRLGENNIAQLVYNVSYLIPGEGLSRPHFVIDAKTGEVLDQWEGLAHAEAGGPGGNQKIGKYTYGSDYGPLIVNDRCEMDDGNVITVDMNSSTDDSKTTPFRFACPTNTYKQVNGAYSPLNDAHFFGGVVFKLYRDWFGTSPLTHKLYMKVHYGRSVENAYWDGTAMLFGDGATMFYPLVSLDVAAHEVSHGFTEQNSGLIYRGQSGGMNEAFSDMAGEAAEFYMRGKNDFLIGYDIKKGSGALRYMDQPSRDGRSIDNASQYYNGIDVHHSSGVYNRAFYLLANSPGWDTRKAFEVFVDANRYYWTATSNYNSGACGVIRSAQNRNYSAADVTRAFSTVGVTCPSAL,seq_90220e5ce76fc346,isoeugenol,2.49883245560203,0.046917743524433675,2.4568336880656396,2.3476100525753854,2.487629449743931,2.538652602572169,2.607453381970566,2.4933177849967345,2.49337397910122,2.388872836476764,2.507492424612755,2.667088355905136 +fold5_WT_idx011582,test,CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O,MKKHLISIAIAFSLSSLSLSSFSQSTQIKIERDNYGVPHIYASDTYSLFYGYGYAVAQDRLFQMEMAKRSTQGTVSEVLGKDYISFDKEIRNNYWPDSIHKQITQLSSKEQDILRGYADGMNAWIKQINAKPDDLMPKQFIDYDFLPSQWTSFDVAMIMVGTMANRFSDMNSEIDNLALLTALKDKYGEQMGVEFFNQINWLNNPNAPTTISSEEFTYSDSQKTKNITQLNQISDYRLTAPMFERTAKDATGKLIALSSQENNALIAQQYEQGGANGLAGYPTTSNVWLVGKTKASDAKAILLNGPQFGWFNPAYTYGIGLHGAGFNLVGNTPFAYPAILFGHNGQISWGSTAGFGDGVDIFAEQISPEDPNSYLHQGQWKQMLSRQETLNVKGEKPITFDVYRTVHGNVVKRDNTTHTAYSKARAWDGKELTSLMAWVKQGQAQNWQQWLDQAQNQALTINWYYADKDGNIGYVHTGHYPERQINHDPRLPVSGTGEWDWKGTQPFTNNPKVYNPKSGYIANWNNSPAKNYPASDLFAFLWGSADRVTEIDSRIEAYDKLTADDMWTILQQTSRVDLNHRLFTPFLTQATQGLPSTDNAVKLVSILQQWDGINQLSSDGKHYIHPGSAILDIWLKEMLKATLGQTIPAPFDKWYLASGYETTQEGPTGSLNISTGAKLLYESLLEDKSPIPQPIDLFSGQSRNDVIKKALNATYQKMRVKYGDNPANWQTPATALTFRENNFFGIPQALPQENFHQNEYHNRGTENDLIVFTEKGVNAWDVVAPGQSGFISPQGKPSPHYQDQLSLYQQFGKKPLWLDSEELTPHVESTETLIIER,seq_c3266d97f37a6e91,2-oxoglutarate,1.9206000038640554,0.08493867367018249,2.0169597645223836,2.014346987310292,1.7769179943154607,1.733917022330827,1.5590257520076614,2.1672797896895846,2.206844417590992,2.1063180381376063,2.002651949851663,1.62173832288408 +fold5_WT_idx011610,test,CC(=O)C=O,MTTVMNDKHPTPDPAEDNAFFPSAYSLSQFTASKSDLSGAHYPTPYQGGRWKILVVGADERYLMMDNGTFFSTGNHPVETLLPMYHLDKAGFSFDIATLSGNPVKFEWWAMPREDQEVNGLYSKYQSSFRQPLKLSDVIETALGEDSDYIGVFIPGGHGALMGLPDSQEVKAVLQWAMKQNKFIISLCHGPAAFLAVGDDPLFAGYKIVAFPDEMDAQTPSIGYMPGHLTWKFGEQLQAIGFELLNTGISGQVFQDRKMLTGDSPLAGNALGQLAAKALLAEVEQK,seq_ce66fcb3e6ea3337,scopoletin,-0.17719375230888562,0.06211021299848495,-0.1353695196826833,-0.27835904878441087,-0.36763109180036146,-0.28283418813188155,-0.14828282543483795,-0.19466424577398922,-0.16262584844713024,0.32941604604769015,-0.44079641259191404,-0.09079038848933763 +fold5_WT_idx011664,test,CC(O)=N[C@@H](CCCN)C(=O)O,MASSSKALIESIGSLDKDSYVSLLSKLIGESKFVQNNPPELIPQEDLIVKHVLDSLRPYSTETGGGPLVINHVAYHSGRGNLIVEYPGSVPGKILSFVGMHMDVVTANPDDWEFDPFSLSIDGDKLRGRGTTDCLGHVALVTELMKKLGQAKPALKSTVVAVFIASEENSSIPGVGVDMLVKDKLLDKLKSGPLYWIDTADKQPCVGTGGMIPWKLQFTGKLFHSGLAHKAINAMELAMEGLKEIQARFYRDFPPHPQEEVYGFATPSTMKPTQWCYPAGGINQIPGECTVSGDVRLTPFYDVKEVITKLQEYVDDINGNIERLETRGPVSKYVLPDENLRGRLTLSFDEASAGVACNLDSPGFHVLCKATEEVVGHVKPYSITGTLPLIRDLQDEGFDVQTSGYGLMATYHAKNEYCLLTDMCQGFDVFIRIISQLEQV,seq_91d1f1fff10f4a4e,l-ornithine,3.2311470929919963,0.1268072346925191,3.074284960126464,3.400390786193365,2.7962182307517383,3.1003176498334173,3.2786962367682144,3.393825126700445,3.2997273528001902,3.4597094818053447,3.390049479630578,3.118251625310215 +fold5_WT_idx011745,test,N=C([O-])NC(=O)O,MNLTITHSLMTSTVLEQQAPLNLASFKHAYAYCSDPKDVLREIYHRIDIAGTHPVWISLLPLNVALDMLEQAMARKARGEELPLFGIPFGVKDNIDVFGLPTTAGCPEFSYMPQSHAFVVEQLIAAGAIPIGKTNLDQFATGLNGTRSPYGIPTCVFDERYISGGSSSGSAVAVGSGFVPFSLGTDTAGSGRVPAAFNNLVGIKPTKGTISTRGLVPAARSLDCISIFAHSVDDALTVARIASAYDAADSFSRQVQSSTWTERKWPARFTFGVPSASQLKFFDDMQAEGLFEEAIRKLEKMGGQCVRFDYTPFQETAELLYSGPWVAERLAAIQSFTDEHPGAIHPVVRDIILSAQDMSAADAFRGSYRLSELNRRTQALWQQIDVMLLPTAPTIYTVEDMLTDPVCLNSNLGFYTNFVNLMDLSAIAVPAGFRPDGLPFGITFIGQAFEDGTIASLGKAFMARDREESPWEALQESAIRIAVVGAHLSGQPLNHQLTGRGGTLHATTKTSAGYALYAINDSNPPKPGLLRDRNAAGYIEVEIWELSATAFGYFVAEIPPPLGIGTLTLEDGSQAKGFVCEPYAIEHATDITHYGGWRAYLADQ,seq_52f756758fd79b47,nadh,0.6909467412569456,0.1859871224363427,0.9223147711678478,0.5562455379748776,0.7836852580933397,0.4205319021716101,0.7812197293267185,0.4874929462643096,0.6813478868673479,0.6400685182457517,0.7414411659938986,0.8951196964637549 +fold5_WT_idx011749,test,NC(CCSCC(N)C(=O)O)C(=O)O,MALPSAFLNPFVPSPVTANPRTKFARVGKGFNVSCLIKTEQTKSAVTETGVSPATKEVNEPSLSTVLVNYSADWDPYNATSTPIYQTATFKMKSATEFGEYYYSRNANPTRHTLEALLAQIDNAKFAYCFSSGMTALTSVCELVSPGDEIVTVEDIYGGSYNFINNLIGRKEGIVVKHVNTSDLDEVKRNMSNKTKLVWLESPSNPQLRVSDIRSIAKIAHAYGAILFIDNSVMSPVLSNPLDLGADIVMHSATKFIAGNSSCIGGSIATNNEELGNKIHSFQKATGCALSPKDSWICLEGIKTMALRVQEKQRNAQLIAEFLASHPKVTEISYPGLQSDPGYELHNSQSKGPGSVISFKTGSLPLSKQIVEDTKYFSMTVSFGGVGSCICLPWYTSHSSIPDSQKLKVGLTRDLVRLSVGIEDVEDLVMDLQNVLSIQPQF,seq_cc49e19cab7247df,"3,17-dihydroxy-9,10-seconandrost-1,3,5(10)-triene-9-one",3.259964414412175,1.1335237847492365,3.4969418057241275,2.946886460449565,2.994388679662072,2.9493482595189855,3.549965965965006,2.1929470685294943,2.7910360402736716,4.323100965601515,4.083668329541355,3.2713605688559566 +fold5_WT_idx011769,test,O=C1Nc2ccccc2C1=O,MTSTTPTILPALAAGLARGNIRVVDLTQTLSPSFPTLQLPSQFGQVQPFKIERISHYDASGPAWYWNNFSCGEHTGTHFDAPAHWITGRDYPGNSVDTIAPENFVAPAVVIDASAQVRENEDWLLTVDFLQAWEQRHGRIPAGAWVLFRTDWSLRVGDAAAFLNIREDGAHTPGPTQEAVEWLIGERNVHGFGVETINTDAGQSYAWPLAYPCHTLMHGANRYGLQCLKNLDQLPPRGAFILAAPLKIEGGSGSPLRVLALVE,seq_d5609592d56b51f3,progesterone,2.0438338490530894,0.095409304690385,2.0489977640148744,2.2062003237491377,1.995929643076328,2.1412816121140588,2.0725457791762443,2.130027971886768,2.092629353202145,1.5713610541523524,2.19857413728962,1.9807908518693669 +fold5_WT_idx011771,test,O=C(O)[C@@H]1CC(O)=NC(O)=N1,MNYLFKNGRYMNEEGKIVATDLLVQDGKIAKVAENITADNAEVIDVNGKLIAPGLVDVHVHLREPGGEHKETIETGTLAAAKGGFTTICAMPNTRPVPDCREHMEDLQNRIKEKAHVNVLPYGAITVRQAGSEMTDFETLKELGAFAFTDDGVGVQDASMMLAAMKRAAKLNMAVVAHCEENTLINKGCVHEGKFSEKHGLNGIPSVCESVHIARDILLAEAADCHYHVCHVSTKGSVRVIRDAKRAGIKVTAEVTPHHLVLCEDDIPSADPNFKMNPPLRGKEDHEALIEGLLDGTIDMIATDHAPHTAEEKAQGIERAPFGITGFETAFPLLYTNLVKKGIITLEQLIQFLTEKPADTFGLEAGRLKEGRTADITIIDLEQEEEIDPTTFLSKGKNTPFAGWKCQGWPVMTIVGGKIAWQKESALV,seq_4f8e19e3036f560a,"abieta-8,11,13-triene",0.3348644647983833,0.046933425088336644,0.2088056947340361,0.607388264895359,0.23890186467613217,0.42970994104225324,0.31949017802372703,0.18165568720444747,0.27014320084662646,0.2726395617767706,0.32857507392295326,0.4913351808615274 +fold5_WT_idx012188,test,CCOC(=O)[C@@](N)(CCCNC(=N)N)C(=O)c1ccccc1,MAPKRVVQLSLKMPTHAVCVVGVEAHVDIHSDVPKGANSFRVSGSSGVEVFMVYNRTRVKEPIGKARWPLDTDADMVVSVGTASKELKDFKVRVSYFGEQEDQALGRSVLYLTGVDISLEVDTGRTGKVKRSQGDKKTWRWGPEGYGAILLVNCDRDNHRSAEPDLTHSWLMSLADLQDMSPMLLSCNGPDKLFDSHKLVLNVPFSDSKRVRVFCARGGNSLSDYKQVLGPQCLSYEVERQPGEQEIKFYVEGLTFPDADFLGLVSLSVSLVDPGTLPEVTLFTDTVGFRMAPWIMTPNTQPPEELYVCRVMDTHGSNEKFLEDMSYLTLKANCKLTICPQVENRNDRWIQDEMEFGYIEAPHKSFPVVFDSPRNRGLKDFPYKRILGPDFGYVTREIPLPGPSSLDSFGNLDVSPPVTVGGTEYPLGRILIGSSFPKSGGRQMARAVRNFLKAQQVQAPVELYSDWLSVGHVDEFLTFVPTSDQKGFRLLLASPSACLKLFQEKKEEGYGEAAQFDGLKHQAKRSINEMLADRHLQRDNLHAQKCIDWNRNVLKRELGLAESDIVDIPQLFFLKNFYAEAFFPDMVNMVVLGKYLGIPKPYGPIINGRCCLEEKVQSLLEPLGLHCIFIDDYLSYHELQGEIHCGTNVRRKPFPFKWWNMVP,seq_b800e9a892b13914,nad+,0.9815226105439822,0.07878201825390163,0.9197078744450089,1.0870645348072494,0.8842239331151623,0.6824224126307714,1.0212364670492649,0.973506950765125,1.1316061576790835,0.762925029969026,1.1510231602213359,1.2015095847577941 +fold5_WT_idx012207,test,NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1N=CO,MRYVGRTLGIGLNNGKPFAFYLLCSRSFPNRRAVVKGNGVYILNQTETENPYVSYPVVRLMEDYAVVTNGLHTDFIAQALEWERPRKALVHVLDALDYERDDYSTPRIAGIIQHGGRRGWLGFVGRDMLWMRELELEEGKAFLTATYNMEGFESIELAFSTPEELAEKVMELPFEHKVLAIGIVENEKGWELSFTPSL,seq_b6f1c4c18e068b36,nadp+,-0.1515142002787217,0.28354058456183967,-0.12559472925998272,-0.6093270075802913,0.12734736735283747,-0.23772355022283664,-0.3411547173144537,-0.07759133820233932,0.1827311329598469,-0.10309848870911387,-0.28792636858417964,-0.04280430322670392 +fold5_WT_idx012211,test,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MNAIADVQSSRDLRNLPINQVGIKDLRFPITLKTAEGTQSTVARLTMTVYLPAEQKGTHMSRFVALMEQHTEVLDFAQLHRLTAEMVALLDSRAGKISVSFPFFRKKTAPVSGIRSLLDYDVSLTGEMKDGAYGHSMKVMIPVTSLCPCSKEISQYGAHNQRSHVTVSLTSDAEVGIEEVIDYVETQASCQLYGLLKRPDEKYVTEKAYENPKFVEDMVRDVATSLIADKRIKSFVVESENFESIHNHSAYAYIAYP,seq_f4b1121c7f301d29,acetyl-coa,-2.898034490008715,1.506824707103533,-2.3704668517378265,-2.24180741603143,-2.6658964653540314,-2.5887806492878584,-3.4312402767268786,-1.9725159182297087,-3.3042109673435194,-3.707577222269374,-3.7493518200852343,-2.9484973130212895 +fold5_WT_idx012212,test,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MYKYTSINKSDKIYETHNMEEKKKKGNNNNFSGLLNNEIDDNNKKEKLKNSISKMYSNHKNRENFNECEKEDLVVIDEKDNNKKKKKNMTNTFEQDNNYNMNDNKRLGSFFKINDKCESINENVNNINKQSLKDSILFDNINEKEYFNETKEENKEGNKSNDIEKINCMKVKKKTVKKNKKKINKIINNKNKISKSNDIEEQIINISKHIYKILNISKLPKCDILKRTNRRYAETFLYLTNGYNLDIEQIIKRSLYKRMYKNNSIIKVTGIHIYSLCKHHLLPFEGTCDIEYIPNKYIIGLSKFSRIVDVFSRRLQLQEDLTNDICNALKKYLKPLYIKVSIVAKHLCINMRGVKEHDAKTITYASYKAEKENPTVHSLNIDSSVENLN,seq_732b25c4ebdd5fc1,butanoyl-coa,-1.4484750617397613,0.16779057789389862,-1.4960621191312522,-1.3863590932275116,-1.6273096663189222,-1.30147894271752,-1.4719149654116168,-1.4665760281925428,-1.379680448774069,-1.5359420307693297,-1.3429303001093484,-1.4764970227454977 +fold5_WT_idx012220,test,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MSTAPILYSPDGPEDLVLDPVEQAVADIAAGRPVVVVDDENRENEGDLVIAAEKATEEIVAFMMTECRGLICAPMEGEELDRLRLPQMVDDNTESMKTAFTVSVDAGAAHGVTTGISAADRATTLRLLAGGTAEPGDLVRPGHVFPLRARPGGVLVRNGHTEAAVDLARLAGLRPAGAIVEIAGEDGRMLRLPELIPFARKHGLTIISIEDLIAYRRSAEPTVRREAEVRLPTKHGEFTAYGYRSTVDGVEHIALVHGEIGDGEDVLVRVHSECLTGDVFGSQRCDCGPQLDASLDRIQAEGRGVVVYLRGHEGRGIGLMSKLRAYELQERGRDTLDANLELGLPADARDYGAGAQILADLGVRAVRLLTNNPDKSDALERHGITVTGREPMPVQAGEHNLRYLRTKRDRMGHDLPWLDTTPVSTCGNQ,seq_0cbe51f8f60d44f5,nad+,1.835245425924318,0.7577108753615547,1.2086012310145566,2.2900724614291126,2.066805327621228,2.357666211354881,1.7981742348704501,2.1054389236428337,2.1247259338053297,1.809947645699583,1.2443648250404862,1.3466574647647216 +fold5_WT_idx012304,test,O=P([O-])([O-])OP(=O)([O-])[O-],MSKKIHVVGHRNPDTDSICAAIAYARLKQRLGMDHVIPYRAGKINRETEFVLNAFGVEAPELLKDLHLRVKDMLNGPIPAVKPRTSLLEAWKIMKESNQKTLPVVDHTEQMIGMITVGDLSGSYIESMADHELESLHIPVENVIRTLNGRLLVGSAEQDLKGNVYVGAMRHETLEAYVGNGNIVLMGDRQTAQESVLRQGVSALILTGGATLAPELEDLARQQNCVVISVPYDTFTAARLLPMTAPVQNAMKTEGIVAFNEDDLISEVKEKMLETRFRNYPVLDEQGKVVGLISRYHLLSLSRKQVILVDHNEFGQAVVGTDQAQILEVVDHHRVGGIQTGEPILFRNEPVGSTCTIVAKCYRDWDVVPEKAIAGIMLGAILSDTVIFKSPTCTEIDRENATYLASIAGVDPKEFGVQMFKAASNLGERQVDELIEEDLKEFTMGELRVGIGQFSVMGLEGLDQLRAELSQRLEEIRGQRAMNYLMLMVTDLLEENTELFISGAKPEEIAKAFDKPLDKESIFLPGVLSRKKQVVPPLSKYFLQ,seq_6e3039e530439db3,caffeoyl aldehyde,1.5041834190838332,0.4446159507587595,2.0955138512876066,2.5214098643098377,0.33434043985526807,0.9163277866278876,1.9927675560605675,1.1726712924934912,2.0118362546136024,0.7984931754293326,1.4774842275142466,1.7209897426464948 +fold5_WT_idx012319,test,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MQGRVLANNCKTMSNATERIACIDVGTNTALLLVADLDAAASNIVTVDHRQTIVRLGQNVDEYRMIHPEALDRLIACMTEYRNLCDGLGVQRILAVGTSALRDAANRDEVIAAVKGETGIEIRCISGDEEAALTFFGAVAGLPEVPEPFTVIDIGGGSTEIIMGTVEQVDSAVSINIGSVRMTERFCAAQPPSPEAFEAAKKEINRKLARSLPPFFAGRQQVFGVAGTLTTIAQVCLGDRHFDAAKVQGYRLEYDAVHELLDRLRAMKLNEIVALGIPEGRADVFTMGVLILHQFMRMLGVGSLTVSIQGLRYGVAQQELQKLLMLRNRT,seq_86afcf6c2c209638,prephenate,2.3247532447909043,0.08349019870552876,2.173282712468914,2.025744245744445,2.4697487840724506,2.333026439229022,2.541478320629753,2.447092017354078,2.5464328503907097,2.2759875334630855,2.1533435523186113,2.281395992237974 +fold5_WT_idx012321,test,O=P([O-])([O-])OP(=O)([O-])OP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+].[Na+],MTAVVNEFLKRGVRALAARQDSVLVMGNEGGDMDTVIGSIFLAMYLEKRDVFGVGSYVPVLNFEKDDLPLRQDVVKLLSRHNVSTDSIYSVKQSGNGVDFLDLHQMKLPIVLYDHNKLSPEQVYLGERIVGVVDHHEDEQLYVDQTKCLRRICKTGSACTLVAELFNEAGLEVPCPELLLAPIVVDTVNFEPSQKRVTERDILASRLLVGRDDCGDYLTGMFKELMAWKNDIHCLTVPQHLRRDYKNFEFPFISAENKILRVGISSISCRSDELLSVHGVSSVSSNCIEFIKQRSIDMLLLTFAGERTPGSYCRQLGVVAKDEGLAALQAYCKKSPSGLDFTLLEDVTVNEWAFSIYELSDPSVSRKKLVPSLTSFLSVWNNL,seq_c83a61ed2ce80a1b,1-acenaphthenol,0.8116914247638569,0.05296640608152625,0.7864469869792894,0.9691623446035048,0.5635510202044606,0.7919942899486232,0.8974273782286949,0.8492347734159154,0.8178693502195652,1.1105522034679176,0.42518527131596184,0.9054906292546369 +fold5_WT_idx012488,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MISASRAAAARLVGAAASRGPTAARHQDSWNGLSHEAFRLVSRRDYASEAIKGAVVGIDLGTTNSCVAVMEGKQAKVLENAEGARTTPSVVAFTADGERLVGMPAKRQAVTNPNNTFYATKRLIGRRYDDPEVQKDIKNVPFKIVRASNGDAWVEAHGKLYSPSQIGAFVLMKMKETAENYLGHTAKNAVITVPAYFNDSQRQATKDAGQISGLNVLRVINEPTAAALAYGLDKSEDKVIAVYDLGGGTFDISILEIQKGVFEVKSTNGDTFLGGEDFDQALLRHIVKEFKRETGVDLTKDNMALQRVREAAEKAKCELSSSVQTDINLPYLTMDSSGPKHLNMKLTRAQFEGIVTDLIRRTIAPCQKAMQDAEVSKSDIGEVILVGGMTRMPKVQQTVQDLFGRAPSKAVNPDEAVAIGAAIQGGVLAGDVTDVLLLDVTPLSLGIETLGGVFTKLINRNTTIPTKKSQVFSTAADGQTQVEIKVCQGEREMAGDNKLLGQFTLIGIPPAPRGVPQIEVTFDIDANGIVHVSAKDKGTGREQQIVIQSSGGLSKDDIENMVKNAEKYAEEDRRKKERVEAVNMAEGIIHDTETKMEEFKDQLPADECNKLKEEISKMRELLARKDSETGENIRQAASSLQQASLKLFEMAYKKMASEREGSGSSGTGEQKEDQKEEKQ,seq_c634877932816ff9,pyruvate,-2.0276589741523363,1.177590409733141,-1.699650475382715,-2.62901164975573,-1.8755121631881182,-2.4238687557111573,-2.195710347806834,-2.3390830908635745,-2.2440163913599624,-2.6279661410365254,-0.6413045362488407,-1.6004661901699069 +fold5_WT_idx012581,test,O=C([O-])Cc1c[nH]c2ccccc12,MEFKKNQTPTWPPTTEEKEESGFIDREVKGQPSTERNKKIKQRYLDARLMLDPEFSILFTKKWRECDGQPVLIRHAKAYAYALENVTPSILPDELIVMQKTRYTRGAPVHLQYSQQFYPIMLSHAESLEDKKIYDIGMGGGRKHVEIKGLKQCGIYAIKDEDVQPLLDACNYWKGKCIDESAEKFINENMPDAETFNNGYKVNMWPLSVVSIMEGRWVPAYDIIVERGLEDVINECKEHIANTLPTTYDVAEKILFWRASIISCEAVINWAKNYAKKAREDADTETDITRKKELLNIAEMLEWVPAKPARNFMEALQSAWIGHIAVGQDCSVVGLSPGRWGQLLYPYYKKDLEKGKLTRAQVIEAMEQIRIKFSGNEYIAPRAWSAMASGNAYQHLVVGGVNKNGLPAENDLEFDILQAGINMQTIQPTLGVQVSSKTSNKLMMKAAECCKSGGGYPAFFNNDVSIQHLLIDESEEDITLEDARDVAIAGCVEIGTQGTSHGITHPAFFNEPKILEIVLNDGVDPRTNVRCYDPLGEIDSYEKLWDAWCKVESKYLKFYMDSWNYTVQMRREINPLVFSSVLMKDCIKTGRPMDENGCRYNKSVTLLNSGMVNVANSFAAIKKCVFEENLFTMDELKQSLKENFGYEKSDNRTSMLEQKRIDMKWAKIHKLCLDAPKFGNDDDYVDSIFVDLWQHYKDVVSKQTTYLGYHWVPAALSISSHGPFGRVCGATPDGRLAGVTLTDGILSATPGTDVNGPIALLNSGIKLDCTDMRSVQLNMKFHPNAVKGTEGSHHLVDLIRGYFSKGGYHIQFNIVDSKMLRDAQAHPENYRDLIVRVAGFSAYWVELGKPIQDEIIARTEYGTSV,seq_41fba5b6e78a9a04,l-lysine,2.1169714557079784,0.10771425568949766,1.71933868028984,2.3237107496670375,2.2025296054938406,2.4721571738779624,2.186428552409187,2.0481802143885557,2.101597335526464,2.4088550621974067,1.882742085401532,1.8241750978279603 +fold5_WT_idx012620,test,N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O,MTPEQFRQYGHQLIDLIADYRQTVGERPVMAQVEPGYLKAALPATAPQQGEPFAAILDDVNNLVMPGLSHWQHPDFYGYFPSNGTLSSVLGDFLSTGLGVLGLSWQSSPALSELEETTLDWLRQLLGLSGQWSGVIQDTASTSTLVALISARERATDYALVRGGLQAEPKPLIVYVSAHAHSSVDKAALLAGFGRDNIRLIPTDERYALRPEALQAAIEQDLAAGNQPCAVVATTGTTTTTALDPLRPVGEIAQANGLWLHVDSAMAGSAMILPECRWMWDGIELADSVVVNAHKWLGVAFDCSIYYVRDPQHLIRVMSTNPSYLQSAVDGEVKNLRDWGIPLGRRFRALKLWFMLRSEGVDALQARLRRDLDNAQWLAGQVEAAAEWEVLAPVQLQTLCIRHRPAGLEGEALDAHTKGWAERLNASGAAYVTPATLDGRWMVRVSIGALPTERGDVQRLWARLQDVIKG,seq_71466a05bbd0eadd,2-phenylethylamine,0.26536616986189954,0.03814406558082427,0.26059418142778756,0.2362572109853016,0.28394636262149076,0.2692199764662976,0.29761381314755786,0.2534686197911499,0.25992502402074713,0.27717502276029515,0.21380174845715683,0.30165973894121123 +fold5_WT_idx012628,test,C[C@@](O)(CCOP(=O)(O)OP(=O)(O)O)CC(=O)O,MAAGKNWVLTVTAQTPTNIAVIKYWGKRDEDLILPINDSISVTLDPDHLCTTTSVAVSPAFTHDRMWLNGKEVPLSGVRYQNCLKELRSLANDVEEEEKGIKISKKDWEKLHVHIVSYNNFPTAAGLASSAAGLACLVFSLAKLMNVKEDNSRLSAIARQGSGSACRSLYGGFVKWIMGKEENGSDSIAVQLADEKHWDDLVIIIVVVSSRQKETSSTSGMRETVETSALIQHRAKEVVPKRIIQMEEATKNRDFPAFSRLACADSNQFHAVCLDTLPPIFYMKDTSHRIISCVEKWNRFEGTPQVAYTFDAGPNAVLISHNRKTAAQLLQRLLFYFPPQSEADLNSYVIGDKSILQDAGIQDLKDIEALSPPPEIEDNIPSQKYRGDVSYFICTRPGRGPVVLSDESRSLINPETGLPK,seq_4c65c1512e6991b2,norepinephrine,1.6801769342800157,0.11780772392528682,1.7699708116635922,1.5175757373068248,1.6375083777745256,2.2305427146848884,1.7875752310957662,1.7740403588728477,1.0967700150236432,1.4735293063322823,1.822073736695982,1.6921830533498028 +fold5_WT_idx012729,test,C=C(OP(=O)(O)O)C(=O)O,MSLSESLAKYGITGATNIVHNPSHEELFAAETQASLEGFEKGTVTEMGAVNVMTGVYTGRSPKDKFIVKNEASKEIWWTSDEFKNDNKPVTEEAWAQLKALAGKELSNKPLYVVDLFCGANENTRLKIRFVMEVAWQAHFVTNMFIRPTEEELKGFEPDFVVLNASKAKVENFKELGLNSETAVVFNLAEKMQIILNTWYGGEMKKGMFSMMNFYLPLQGIAAMHCSANTDLEGKNTAIFFGLSGTGKTTLSTDPKRLLIGDDEHGWDDDGVFNFEGGCYAKVINLSKENEPDIWGAIKRNALLENVTVDANGKVDFADKSVTENTRVSYPIFHIKNIVKPVSKAPAAKRVIFLSADAFGVLPPVSILSKEQTKYYFLSGFTAKLAGTERGITEPTPTFSSCFGAAFLTLPPTKYAEVLVKRMEASGAKAYLVNTGWNGTGKRISIKDTRGIIDAILDGSIDTANTATIPYFNFTVPTELKGVDTKILDPRNTYADASEWEVKAKDLAERFQKNFKKFESLGGDLVKAGPQL,seq_79f9051b3d9a1945,nadph,0.7770725978887253,0.6473713425799028,0.6507664335901892,0.2827888137983873,0.8580236929776451,0.3897807974011309,0.9067983543355127,0.9440074764296282,0.8807407440350992,1.7800153835171186,0.7959287972545779,0.2818754855479634 +fold5_WT_idx012783,test,O=Cc1ccccc1,MRNPGASFLIKHFLVLSLFLCAGTAHNPPEIVRHIVFNRYKSQLSQKQIDQIIADYGNLQNIAPEMKEWKWGTDLGPAVEDRADGFTHAYESTFHSVADFLNFFYSPPALEFAKEFFPACEKIVVLNYIINETFPYTWALPNKYVVT,seq_37de9143346ab4e4,"5,10-methenyltetrahydrofolate",1.6728037505868518,0.07203183550389314,1.4893929517578086,1.5921671451199064,1.9465616801363133,1.6896313934425011,1.6931724176938179,1.478194560778379,1.6033504183933505,1.7414600116781287,1.9068226018645213,1.5872843250037887 +fold5_WT_idx012840,test,O=P(O)(O)OC[C@@H](O)[C@@H](O)c1c[nH]c2ccccc12,MAFALKAAAAGSASFSAAGPRRRAAATGRVSFRSAAPVVAVRAAAAAAAAVAEDKRSISGTFAELRQQGKTALIPFITAGDPDLATTAKALRILDACGSDVIELGVPYSDPLADGPVIQASATRALAKGTTFEDVISMVKGVIPDLSCPVALFTYYNPILKRGVPNFMSIVKEAGVHGLVVPDVPLEETDVLRSEAAKNNLELVLLTTPTTPNERMEKIAQASEGFIYLVSTVGVTGTRANVSGKVQSLLQDIKKVTEKPVAVGFGVSTPEHVRQIAGWGADGVIIGSAVMKTLEEAASPEEGLKKLEQFAKNLKAALP,seq_fbf2f8e8debc7f48,n6-(2-isopentenyl)adenine,-1.5995938388593909,1.1674324668843172,-2.1722790970324835,-1.6231787531583963,-0.5178707544252187,-1.918005249872655,-2.2208596462995582,-1.3670358801375242,-2.23172629314534,-1.463449050059762,-1.7716706299458695,-0.7098630345171019 +fold5_WT_idx012850,test,C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O,MHADLAATTSREDFRLLAAEHRVVPVTRKVLADSETPLSAYRKLAANRPGTFLLESAENGRSWSRWSFIGAGAPTALTVREGQAVWLGAVPKDAPTGGDPLRALQVTLELLATADRQSEPGLPPLSGGMVGFFAYDMVRRLERLPERAVDDLCLPDMLLLLATDVAAVDHHEGTITLIANAVNWNGTDERVDWAYDDAVARLDVMTAALGQPLPSTVATFSRPEPRHRAQRTVEEYGAIVEYLVDQIAAGEAFQVVPSQRFEMDTDVDPIDVYRILRVTNPSPYMYLLQVPNSDGAVDFSIVGSSPEALVTVHEGWATTHPIAGTRWRGRTDDEDVLLEKELLADDKERAEHLMLVDLGRNDLGRVCTPGTVRVEDYSHIERYSHVMHLVSTVTGKLGEGRTALDAVTACFPAGTLSGAPKVRAMELIEEVEKTRRGLYGGVVGYLDFAGNADFAIAIRTALMRNGTAYVQAGGGVVADSNGSYEYNEARNKARAVLNAIAAAETLAAPGANRSGC,seq_65470bb3fe1c4c40,nadph,-0.4410630610770917,0.1297199174110493,-0.3102617845917689,-0.6835567342235304,-0.2728166192860856,-0.5517051750065866,-0.4349792784624583,-0.4499950393911031,-0.5912361859038945,-0.24778836189983722,-0.4212247519390867,-0.44706668006656536 +fold5_WT_idx012897,test,O=C=O,MAPLCPSPWLPLLIPAPAPGLTVQLLLSLLLLVPVHPQRLPRMQEDSPLGGGSSGEDDPLGEEDLPSEEDSPREEDPPGEEDLPGEEDLPGEEDLPEVKPKSEEEGSLKLEDLPTVEAPGDPQEPQNNAHRDKEGDDQSHWRYGGDPPWPRVSPACAGRFQSPVDIRPQLAAFCPALRPLELLGFQLPPLPELRLRNNGHSVQLTLPPGLEMALGPGREYRALQLHLHWGAAGRPGSEHTVEGHRFPAEIHVVHLSTAFARVDEALGRPGGLAVLAAFLEEGPEENSAYEQLLSRLEEIAEEGSETQVPGLDISALLPSDFSRYFQYEGSLTTPPCAQGVIWTVFNQTVMLSAKQLHTLSDTLWGPGDSRLQLNFRATQPLNGRVIEASFPAGVDSSPRAAEPVQLNSCLAAGDILALVFGLLFAVTSVAFLVQMRRQHRRGTKGGVSYRPAEVAETGA,seq_9615a726f6c2d0b6,4-nitrotoluene,6.941784824555202,0.09029686943300419,7.0689171730398845,6.910768065885466,7.20304742805836,7.2993372693265055,6.623990753022542,6.626195153255842,6.993963984598368,6.552908890816406,7.062126936046207,7.076592591502447 +fold5_WT_idx012907,test,O=C1C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]1O,MKKILIINGPNLNLLGTREKEVYGTETLDDIAKKVAEEAAKLNVNIEFFQSNHEGDIIDKIHAARGNTDAIIINPGAYTHYSIAIRDAIKAVEIPTIEIHLSNIHAREEFRSHSVIAPVCVGQICGFGSNSYILGLNAAALL,seq_9a4ba9ec8e0d4ff7,methyl red,1.3707425563229432,0.11979009983454825,1.5822676833521219,1.3237526731825255,1.4998334682661254,1.4310949499463268,1.2000815831583687,1.3409471740277321,0.9094787944709806,1.4468231327695362,1.4956046878510625,1.4775414162046523 +fold5_WT_idx012912,test,O=C1C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]1O,MADKLHILLLNGPNLNMLGTREPDKYGTLTLTEIVNRLNAEADALNVTLDHLQSNAEYALIDRIHQAKDTVDYILINPAAFTHTSVAIRDALLAVSIPFIEIHLSNVHAREPFRQHSYLSDIAAGVICGFGADGYSYALQTAVKRLSQSH,seq_6696062d6cd62ef6,nadh,1.7834604426594705,0.22036688180700592,2.068486973494926,1.7053688259147677,1.7989473265061404,1.8078049097933289,1.334472519146501,2.176907779230479,1.2387290287889117,1.8926322477909636,1.6532737083818505,2.1579811075468336 +fold5_WT_idx012914,test,O=C1C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]1O,MKPVIVKNVRIGEGNPKIVVPIVAPTAEDILAEATASQTLDCDLVEWRLDYYENVADFSDVCNLSQQVMERLGQKPLLLTFRTQKEGGEMAFSEENYFALYHELVKKGALDLLDIELFANPLAADTLIHEAKKAGIKIVLCNHDFQKTPSQEEIVARLRQMQMRQADICKIAVMPQDATDVLTLLSATNEMYTHYASVPIVTMSMGQLGMISRVTGQLFGSALTFGSAQQASAPGQLSVQVLRNYLKTFEQNK,seq_fdf21fc17d26f73d,nadph,1.6114118020842276,0.26994310265208066,1.8836912187450792,1.6607618960449553,1.7282290849123916,1.235241040831784,1.6277100156655187,2.022191584837863,1.5083373270708318,0.7755368767287996,1.5491620456037043,2.1232569304013484 +fold5_WT_idx012921,test,O=C1C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]1O,MSELIVNVINGPNLGRLGRREPAVYGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEHVGT,seq_c720a6f6ffcfd1a1,nitrite,0.7976364614959455,0.07080637655122002,1.0923103539195542,0.8508145736913955,0.511565655227826,0.6420937686901946,0.7638057233689467,0.7739015785589782,0.6962324370484843,0.8422803551514781,1.0915058955304087,0.7118542737721876 +fold5_WT_idx012933,test,O=C1C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]1O,MAHLLLLHGPNLNLLGTREPEIYGRITLPQIDAALAERATAAGHGLSSLQSNAEHVLIERIHATPEDGTAFILINPGAFTHTSVALRDALLAVALPFVEIHLSNPYTREPFRHHSYLADKALGVVCGFGVDSYRIALEGVIARLGSDV,seq_3e286fbbe2ad389e,hydroxylamine,0.7620900346840526,0.08792778121746347,0.8557534884534067,0.8444325271916493,0.4155996014059674,0.5736932355306925,0.789923748547844,0.6104263767761793,0.7131036726050117,0.9027062300258709,1.0799481979550205,0.8353132683488838 +fold5_WT_idx012957,test,CC(=O)C=O,MTVQTSKNPQVDIAEDNAFFPSEYSLSQYTSPVSDLDGVDYPKPYRGKHKILVIAADERYLPTDNGKLFSTGNHPIETLLPLYHLHAAGFEFEVATISGLMTKFEYWAMPHKDEKVMPFFEQHKSLFRNPKKLADVVASLNADSEYAAIFVPGGHGALIGLPESQDVAAALQWAIKNDRFVISLCHGPAAFLALRHGDNPLNGYSICAFPDAADKQTPEIGYMPGHLTWYFGEELKKMGMNIINDDITGRVHKDRKLLTGDSPFAANALGKLAAQEMLAAYAG,seq_ae049fded6505986,"5,5'-dithio-bis(2-nitrobenzoic acid)",0.07989536975636562,0.06008562629051102,-0.022808948971915766,0.24292372149051922,0.23204857093512066,0.24576346320957643,0.12298919130957009,0.20289989326980373,-0.14232704602812085,0.04945736560646219,-0.03294139249148287,-0.09905112076587652 +fold5_WT_idx012968,test,CC=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MAQTFELELPEFEYLTYRVEDGMGIVTISRPQALNALNQDLLIELASVTEVITQDPEVKVAIFTGEGKAFVAGADIAQIASLQDVFAAREFAIMGQSVFNEIAALPVPSIAAINGYALGGGLELALACDLRVASRNAKLGLPEVGLGIIPGFGGTQRLPRLVGRGRALDLIFTGRHVPAEEALGLGLVNRVGEDALQTAKELAAAILKNGPVALALAKEAVGRGENLDLQEALEVEADLFGLACATQDMREGTRAFLEKRPAQFKGE,seq_08b5fa5ac2f566d2,hydrogen peroxide,1.1988333057211693,0.028054108724317794,1.1804466917056713,1.266655434952375,1.1262224267966334,1.3652878493027703,1.167182744687387,1.1969754167359659,1.1558223853908698,1.1667700039628712,1.2488795489075766,1.114090554769574 +fold5_WT_idx012997,test,c1ccc2[nH]ccc2c1,MFEKGSLIPYLTAGDPSVEKTLEFLLAVEEFAGLIELGIPFSDPMADGKTIQESHYRALRNGFKLDDTFRILREFRRHSSTPVILMTYYNPVFRTGVKKFLGEAKASGADGILVVDLPVSHAGEFLDAAKEEGLKTVFLAAPNTPDERLREIDKASTGFVYLISLYGTTGARDRLPETAFEFVRRARKICNNKLAVGFGVSRREQVEELLKAGADGVVVGSALIELISRSENPVEELRRKVAELSGYSRAL,seq_af89604217b3a083,glutathione,-0.4041110350920073,0.9782059517823899,-0.03417696658001779,0.8718288563566736,0.2633986650759774,-1.7526971132653877,0.44476742485024623,-1.1610082024584347,0.16805467501784266,-1.6713564951278324,-1.5639758273475155,0.39405463255837425 +fold5_WT_idx013008,test,O=C([O-])C(=O)C[C@H](O)[C@@H](O)C(=O)[O-],MTPQDLKDVMSSGLLSFPVTDFDAQGNFNAKGYAARLEWLAPYGASALFAAGGTGEYFSLYGEEYGQIIKTAVDTCRGKVPIIAGAGGPTRTAIAHAQEAERLGAHGILLLPHYLTEAGQEGLIAHVEQVCKSVKFGVIVYNRDRTRFTPESLAILAERCPNLVGFKDGMGNIETMSSIFMKMGDRFAYLGGLPTAEVYAAAYKALGTPVYSSAVFNFIPRTAMAFYEAVRTDDMATQHKLLKEFFMPYLKIRNRVEGYGVSIIKAGAKLVGHDAGPVRAPLTDLKPAEMEELKVLIDKLGPQ,seq_e3bb4c946a89ceb1,ubiquinone-1,0.42892177894340866,0.04343264175802555,0.435276489249141,0.0580166725762139,0.5656469359785262,0.4670212350830917,0.7183468809292763,0.4003317129465782,0.3042384018562434,0.2090809961167185,0.6227761750106557,0.5084822896876414 +fold5_WT_idx013013,test,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2[nH]1,MSQTRKKAIITGISGQDGAYLTKLLLDKGYEVTGTYRRTSSVNFWRIAELGVDTHPNLTLVEHDLTDAGSSLRLLERTQPDELYNLAAQSFVGVSFDQPATTAEVTGIGPLNLLEAIRVVSPKTRFYQASTSEMFGKVQAIPQTETTAFYPRSPYGVAKLYAHWMTVNYRESYGLFGSSGILFNHESPLRGREFVTRKITDTVAKIRLGKATKLELGNLDAKRDWGFALEYVEGMWRMLQADEPDTYVLATNRTETVRDFVRMAFAAAGYQIEWTGKGEQERGLDASTGNVLVEVNPKFYRPAEVDLLIGCADKAKSKLGWAPKTTLEQLCQMMVEADLTRNQHHDTF,seq_74387ebd7a5c26d2,sulfite,0.07875544002283673,0.09591416148081844,0.32572245231623076,-0.1393731258454366,-0.03147059883284531,0.2821970351759304,0.02560262014733472,-0.0015430112042054134,0.003341300790792534,0.4183831490205393,-0.05835037736794402,-0.03695504397202909 +fold5_WT_idx013015,test,N[C@H](CCC(=O)O)C(=O)O,MTISFLLRSCLRSAVRSLPKAALIRNTSSMTEGLQPASVVVLPRSLAPAFESFCQGNRGPLPLLGQSEAVKTLPQLSAVSDIRTICPQLQKYKFGTCTGILTSLEEHSEQLKEMVTFIIDCSFSIEEALEQAGIPRRDLTGPSHAGAYKTTVPCATIAGFCCPLVVTMRPIPKDKLERLLQATHAIRGQQGQPIHIGDPGLLGIEALSKPDYGSYVECRPEDVPVFWPSPLTSLEAVISCKAPLAFASPPGCMVMVPKDTASSASCLTPEMVPEVHAISKDPLHYSIVSAPAAQKVRELESTIAVDPGNRGIGHLLLKDELLQAALSLSHARSVLVTTGFPTHFNHEPPEETDGPPGAIALAAFLQALGKETAMVVDQRALNLHMRIVEDAIRQGVLKTPIPILTYQGRSMEDARAFLCKDGDPKSPRFDHLVAIERAGRAADGNYYNARKMNIKHLVDPIDDIFLAAQKIPGISSTGVGDGGNELGMGKVKAAVKKHIRNGDVIACDVEADFAVIAGVSNWGGYALACALYILNSCQVHERYLRRATGPSRRAGEQSWIQALPSVAKEEKMLGILVENQVRSGVSGIVGMEVDGLPFHDVHAEMIRKLVGATTVHM,seq_7355da40c0d5607a,sulfite,1.5070064194353907,0.04773469908471206,1.5572044165414862,1.5593751997706868,1.4982377546159238,1.6710326367367117,1.576637382187756,1.370481527248214,1.4853993909128484,1.2506118192046072,1.5701330886461062,1.5309509784895678 +fold5_WT_idx013016,test,O=C(O)C(=O)CC1(C(=O)O)C=CC(O)C=C1,MGNKKLMKMATRSSMSLPMCKSNLNTNFAIFNSDVTGYRRTFDSGRRCPQLHKFFTINCKLKHRHARGALGSGDHNTQNYNAQAFGLQRISQNENGDLEFTVRDSNTLPKPLSLSDQSLPVSQGSQLRVAYQGVPGAYSEAAAAKAYPNCEAVPCEQFETAFEAVELWLVDRAVLPIENSLGGSIHRNYDLLLRHRLHIVGEVQFAVHHCLLGVRGVKREELHRVLSHPQALAQCEHTLSKLGVIREAVDDTAGAAQFVALNKLRDTGAVASARAAEIYDLDILAKDIQDDCDNVTRFLMLAREPIIPRVDRPFKTSIVFTLEEGPGVLFKALAVFAMRDINLTKIESRPQRKRPLRVTDDSSNGSAKYFDYLFYVDFEASMADAQAQNALGHLQEFATFIRVLGSYPMDVSPSD,seq_6b5411e27a28424e,chlorate,-0.1349420665459446,0.20508466288200888,-0.02152454071470422,0.08247165063811912,-0.03759605459753079,-0.13975783167932965,-0.03288509892840541,-0.5721010490113972,-0.26732978714069355,-0.19482676111333286,0.013746061935281828,-0.17961725484745317 +fold5_WT_idx013090,test,N[C@@H](CCOP(=O)(O)O)C(=O)O,MTVPPTATHQPWPGVIAAYRDRLPVGDDWTPVTLLEGGTPLIAATNLSKQTGCTIHLKVEGLNPTGSFKDRGMTMAVTDALAHGQRAVLCASTGNTSASAAAYAARAGITCAVLIPQGKIAMGKLAQAVMHGAKIIQIDGNFDDCLELARKMAADFPTISLVNSVNPVRIEGQKTAAFEIVDVLGTAPDVHALPVGNAGNITAYWKGYTEYHQLGLIDKLPRMLGTQAAGAAPLVLGEPVSHPETIATAIRIGSPASWTSAVEAQQQSKGRFLAASDEEILAAYHLVARVEGVFVEPASAASIAGLLKAIDDGWVARGSTVVCTVTGNGLKDPDTALKDMPSVSPVPVDPVAVVEKLGLA,seq_feb1101881f3ebd2,"dtdp-3-amino-3,4,6-trideoxy-alpha-d-glucose",0.8393490341365553,0.03179485119733627,0.7314039789408288,0.7829702751400309,0.835138867707795,0.958596009868215,0.8960861791154459,0.7263165725009472,0.9577004940300039,0.7287814050574244,0.8680371902373307,0.9084593687675305 +fold5_WT_idx013120,test,CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O,MTDPAVTPLAFSIPQLYCPFPTAIHPEVDTLTRAGMDFMTHHGFCNTEADRLVVANIDAGAIVARWYPNPDFPVDRLQMVTDFLYLYFLIDDLRFEVINSDTGLAGPIALFAQHLDLWEYPQAHRREELDLFHQAIHDLASRMAELTTPTKAARMRRSINGWFLALLREIALFNDDHAVMAEEYLPIRVVTVASRLMIDVNGFICPAEVPGDEWYSLKVQAAAEAAMSVCLYDNELYSAGKEQWLKSRATAHDRRPRNLVALIQAQTGGSTEHALQEVAEYRNRTVCLYLNLRSQLEKTASPALLAYLSVLDGVISGNLDAHATSSRYHNPDGHHPHAIAFTPLRTTDECSARAHTPIAPPIAWWWEQLDQ,seq_62db1e23f4a61396,(r)-reticuline,-1.3844800419403933,0.06776912280517244,-1.613343491911754,-1.4353641317652834,-1.3895805570227018,-1.2460820983056613,-1.2868064133899,-1.3991142598183712,-1.2266803129279862,-1.52802671818284,-1.398886499642669,-1.3209159364367662 +fold5_WT_idx013125,test,O=C(CO)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MPSTGSTPILAHDVKSPHRGSLALDGGKTGYRVTVHREDRYEIIIGRGTLARLGELLRPVMAANEADSAVIITDNHVGPLYAELVTKRISATGAPVQCIVIPAGEPSKSIAQAHRLWDELRSRSVRRRTFLVALGGGVLCDLVGFVATTYLRGIPYVNVATSLMGQVDGAIGGKVGVDHSTGKNLIGGFYHPDLVVIDPSCLATLPLAEVINGLAEAVKVALIGTPGLFEQLERLPMSTAWPLDQAAPERLIEGLGPIIPAAIGKKLELLAPDPFEQDLRRLLNLGHSVGHGLEAATHFVRYRHGEAVAIGTATVTAISTGLGLTSVDTLRRILRLLQKLRLPVTVPDDLREVVWQHLETARLVRNGRLLLVMPTAIDHSVIIDDITRGQYDAACQLVAQEAPACG,seq_21201eb71a9bb466,s-adenosyl-l-methionine,-1.2043014931908438,0.03138646501918463,-1.229236398742632,-1.3785517926719444,-1.3326446903580869,-0.9970686160772192,-1.056345141246187,-1.2375726200905062,-1.233454835464126,-1.233612576791053,-1.163787871187918,-1.1807403892787653 +fold5_WT_idx013291,test,N[C@@H](CCSC[C@H](N)C(=O)O)C(=O)O,MPIKRLDTVVVNTGSQNDQHSASVPPVYLSTTFKVDLNNEDAQNYDYSRSGNPTRSVLQHQIGKLYRVPQENVLAVSSGMTTLDVILRGLVLLNGTDNHTPTIIAGDDLYGGTQRLLNFFKQQSHAVSVHVDTSDFEKFKTVFQSLDKVDCVLLESPTNPLCKVVDIPRILRFVKCISPDTTVVVDNTMMSGLNCNPLQLNPGCDVVYESATKYLNGHHDLMGGVIISKTPEIASKLYFVINSTGAGLSPMDSWLLVRGLKTLGVRLYQQQRNAMILAHWLENSCGFKPTRTNKATKTRFVGLRSNPDFKLHKSFNNGPGAVLSFETGSFEHSKRLVSSKKLSIWAVTVSFGCVNSLLSMPCKMSHASIDPELRKERDFPEDLVRLCCGIENIVDLKKDLLAAMVDADIIEVRENGKYLFNKLNKNLAVNTTIDDLHKPLSIYEEFYNQDLIRKDSELNIKSSKL,seq_2d656cc06092eaaa,salicoyl-coa,0.052851554165465664,0.08055622229922169,-0.07253337150569272,-0.09259178250781497,0.2298083158794011,-0.02952479093877003,0.03593338409936886,0.3059960340942365,0.10288124992862713,-0.04434342493805199,0.16572714504763464,-0.07283721750428185 +fold5_WT_idx013322,test,C[N+](C)(C)[C@@H](Cc1cnc(S(=O)C[C@H](N)C(=O)O)[nH]1)C(=O)O,MMLAQQWRDARPKVAGLHLDSGACSRQSFAVIDATTAHARHEAEVGGYVAAEAATPALDAGRAAVASLIGFAASDVVYTSGSNHAIDLLLSSWPGKRTLACLPGEYGPNLSAMAANGFQVRALPVDDDGRVLVDEASHELSAHPVALVHLTALASHRGIAQPAAELVEACHNAGIPVVIDAAQALGHLDCNVGADAVYSSSRKWLAGPRGVGVLAVRPELAERLQPRIPPSDWPIPMSVLEKLELGEHNAAARVGFSVAVGEHLAAGPTAVRERLAEVGRLSRQVLAEVDGWRVVEPVDQPTAITTLESTDGADPASVRSWLIAERGIVTTACELARAPFEMRTPVLRISPHVDVTVDELEQFAAALREAP,seq_310012b2d8d7142b,cinnamyl alcohol,1.392377112497289,0.04093721991061061,1.2028672442680208,1.3944952821313168,1.3758260092837924,1.2962749744569133,1.4480129559057469,1.3593473119252786,1.5067635440401683,1.4358949707845967,1.476364025392443,1.4279248067846138 +fold5_WT_idx013336,test,N[C@@H](CS)C(=O)O,MGQACEKQTDVRASALELIGNTPLVALDRLYTGPGRLLAKCEFMNPGGSIKDRASYHMIQKARLRGELKPGDLVIEATSGNQGCGLAVACSVLGHPLTLTMSKGNTVQRAIHMEALGAKCIRVPQVEGTYGNVTNADLMAAKDKAISMQKETGAFFVKQFLNEDNIEAHYTSTGPEIWHQTAGRVNAFVTAVGTSGTFMGVSKFLKKQNPKIQCYVVEPDGCEPIKGKPITKASNTLQGSSYGVVPDLFKYDVMNDTITVTDEEAEEYMHLIGKKEGLYVGYTSGANVCAAVKLLKSGKLPKNAWVVTILFDTGLKYTPVPESLM,seq_1253842f5afc87d8,coumaroyl-coa,0.566142843045256,0.1398482151836109,0.6422176443665425,0.5188768563264496,0.9146650161301046,0.18436280089105994,0.44743042865130245,0.4754888412310105,0.7309505969491531,0.23569999422356802,0.9992134566953396,0.5125227949880302 +fold5_WT_idx013341,test,S,MGQACEKQTDVRASALELIGNTPLVALDRLYTGPGRLLAKCEFMNPGGSIKDRASYHMIQKARLRGELKPGDLVIEATSGNQGCGLAVACSVLGHPLTLTMSKGNTVQRAIHMEALGAKCIRVPQVEGTYGNVTNADLMAAKDKAISMQKETGAFFVKQFLNEDNIEAHYTSTGPEIWHQTAGRVNAFVTAVGTSGTFMGVSKFLKKQNPKIQCYVVEPDGCEPIKGKPITKASNTLQGSSYGVVPDLFKYDVMNDTITVTDEEAEEYMHLIGKKEGLYVGYTSGANVCAAVKLLKSGKLPKNAWVVTILFDTGLKYTPVPESLM,seq_1253842f5afc87d8,peonidin 3-o-beta-d-glucoside,0.9849461763737921,0.2604205203201916,0.8648151732037227,0.47941014540887583,0.8192760303833285,0.6148725736733751,0.2541399652872145,1.8434410227689502,1.5983537181893817,0.7658491871680514,1.2737797533566126,1.3355241942984102 +fold5_WT_idx013453,test,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,MGVPLKKNKLNYSDLNNAFESELHAIADWWVDNTVDEIHGGFVGEMSVDNKVNATADKGIILNTRILWFFSEAALFTGNKRYAQMAERAYYYIVDHFLDTEHGGVFWALDYRGNVVNNRKQVYAQAFAIYGLSAYYRLTKQADVLAQAHAIFELTEANAQDENHQGYLEAFSNTWGRLDDMRLSEKDLNSPKSMNTHLHILEAYTALHIAAPSPKVSAAIKHCLELFDRYIINKANWHLRMFQDMDWEDVSASYSYGHDIECSWLMWEAVESLESEELHAHYKPAVIALAETCLEQGIGRYNEVLDAYNFETQTLVDERVWWVQAEALVGFLNAYHLAGEQRYLDAALNVWEFINSYQKDSVGGEWHWLSRLDLPHTGDCKMGPWKAPYHNGRAMMESIKLVQRIFGNNE,seq_8a0c6214ed554854,isoniazid,1.2166635284812475,0.06688231328673533,1.2585322539085855,1.1772563335851323,1.0696172350858024,1.2578709040010176,1.189723940521844,1.2171102616660474,1.2363571402866675,1.1697789744762328,1.251938895197791,1.3384493460833555 +fold5_WT_idx013475,test,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O,MGVPLKKNKLNYSDLNNAFESELHAIADWWVDNTVDEIHGGFVGEMSVDNKVNATADKGIILNTRILWFFSEAALFTGNKRYAQMAERAYYYIVDHFLDTEHGGVFWALDYRGNVVNNRKQVYAQAFAIYGLSAYYRLTKQADVLAQAHAIFELTEANAQDENHQGYLEAFSNTWGRLDDMRLSEKDLNSPKSMNTHLHILEAYTALHIAAPSPKVSAAIKHCLELFDRYIINKANWHLRMFQDMDWEDVSASYSYGHDIECSWLMWEAVESLESEELHAHYKPAVIALAETCLEQGIGRYNEVLDAYNFETQTLVDERVWWVQAEALVGFLNAYHLAGEQRYLDAALNVWEFINSYQKDSVGGEWHWLSRLDLPHTGDCKMGPWKAPYHNGRAMMESIKLVQRIFGNNE,seq_8a0c6214ed554854,lauroyl-coa,1.1526548847196232,0.07108629802834288,1.210248016651755,1.1583018632250204,1.0345139963815204,1.2164793460876346,1.012612884964427,1.151678045320423,1.2722915793090215,1.1417607804646686,1.1477744199072872,1.1808879148844738 +fold5_WT_idx013536,test,O=C(O)[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,MPSIEDELFPSTPGKFKIDRSNRQLHRCFASTSTMFLWALFLIALTASYLSFQSFVDSGSRYLTASWGGIQWEKQVRTSAQIHRSGGISVLVTGATGFVGSHVSLALRKRGDGVVGLDNFNNYYDPSLKRARRSLLSSRGIFVVEGDLNDAKLLAKLFDVVAFTHVMHLAAQAGVRYALENPQSYVHSNIAGLVNLLEICKAANPQPAIVWASSSSVYGLNEKVPFSESDRTDQPASLYAATKKAGEEITHTYNHIYGLAITGLRFFTVYGPWGRPDMAYFSFTRNILQGKPITIYRGKNRVDLARDFTYIDDIVKGCLGSLDSSGKSTGSGGKKRGAAPYRIFNLGNTSPVTVPILVDILEKHLKVKAKRNFVEMPGNGDVPFTHANISSARNEFGYKPTTDLETGLKKFVRWYLSYYGYNTKAKLVH,seq_47463a208dc05f69,ribostamycin,1.0676554367365967,0.07262503016861954,1.0417262361810946,1.0067182943483628,1.1489066316540764,1.1709226115287787,1.1514713206369311,1.0752773986924191,1.008497229373532,0.9075660068294525,1.1435991233500775,1.0218695147712438 +fold5_WT_idx013538,test,O=C(O)[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,MRVLEEDLFPSTPGKVKIERAGAMNRQLHRCFASTSTMFLWALFLVAMTASYLSFQSFVDTSSKYFAASWGGLHWERQIRASAVPRRPPGSAAGAGMSVLVTGAAGFVGTHCSLALRRRGDGVVGVDNFNAYYDPSLKKARRALLASHGVFVVEGDINDGRLLAKLFDVVPFTHVLHLAAQAGVRYAMENPASYVHSNVAGLVTLLEACKDADPQPAIVWASSSSVYGLNDKVPFSERDRTDQPASLYAATKKAGEEITHTYNHIYGLSITGLRFFTVYGPWGRPDMAYFSFTRNILQGKPITVYRGKDHVDLARDFTYIDDIVKGCLASLETAGKSTGTGGKKRGPAPYRIFNLGNTSPVTVPNLVSILEKHLRVKAKKNVVEMPGNGDVPFTHANISLAREQLGYKPTTNLDVGLKKFVKWYLSYYGYTRGGSKNSRQ,seq_115f115d5e62e872,sisomicin,1.1540690140211198,0.07909455399939636,1.1926301951743077,1.226802650645268,0.9761691899782551,1.133398650153576,1.2632722514865775,1.1482937926747614,1.1229105675736308,1.16064698493369,1.2315983698994335,1.0849674876916995 +fold5_WT_idx013620,test,OC1OC[C@H](O)[C@H](O)[C@H]1O,MTKLSFIEQGLRVLDIERQALFDIKQYVDDNFHQACQLMYDCSGRIIIIGMGKSGHIGHKIAATLASTGSPAFFVHPGEASHGDLGMITKNDVVMLISNSGETSEVLNIIPVLKRLGAKIISMTGNTQSTMATLANVHVCIKVEKEACSLGLAPTASTTATLAMGDAMAVALLEARGFTADDFALSHPGGSLGKRLLLTLKDVMHSGVNTPIITTSQTIKDALIEMTAKGLGMTAIVDDNQQLAGLFTDGDLRRILEQRVDIHTTSIDAVMTKSCTTATQDMLAAQALNIMEHKRINGLIIINEHNQPIGALNMQDLLKAGVL,seq_c37133e5f08d79e1,l-gln-l-glu,1.4511898871163642,0.12261509702388818,1.4155553406135675,1.2489461861642228,1.2592837133005137,1.5266903713250617,1.1199803682651408,1.9957409701272857,1.4201759381518522,1.634094262686613,1.310778299854877,1.5806534206745106 +fold5_WT_idx013662,test,O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,MSYQVKEVPTKPFDGQKPGTSGLRKRVKVFQQEHYTENFIQAIFDSIEPSGKTIVIGGDGRYFSPETVQTILKIGSANGVAKFIIGQDAILSTPAASNIIRKYKADGGILLTASHNPGGPNADFGIKYNMSNGGPAPEGVTNTIYEKTKTISTYRVIELAPIDLSKKGFFTYGPTNVEIIDSVSDYVQLLQSIFDFPLIKNFLQSHANDFKVLFDGMHGVTGPYGRAILVDALGLPASSVQNAVPLPDFGGGHPDPNLTYAHDLVARVEKENIQFGAASDGDGDRNMIYGKGAFVTPSDSVAIIADWAAEAIPYFKKGGVKGLARSMPTSAQIDYVAKKKGLECHVVPTGWKFFGNLMDAGRLSICGEESFGTGSDHIREKDGVWAVVAWLNILAYANQQTPNELVGIKELLSKHYAVYGRSFFSRYDYEEVSSEGAQKLVDALNQHIAAGSLAKTTHKSKSTGQEFSISGVSNFDYTDPIDHSVSKNQGQIISFADGSRVVFRLSGTGSQGATVRLYVERYVSADKGAAELNKDTQEGLKGLIEVALEISRLREFLDREKPTVIT,seq_f9e5cf0de3568843,oxaloacetate,-0.15987679307226724,0.8268767531869974,-0.41966494284060063,-0.9021005794968805,0.30803190174337636,0.1184756609455837,0.4790179304512861,-0.33446553025025805,-0.15677310814173506,0.4880769173872938,-0.9449381907441387,-0.23442798977659962 +fold5_WT_idx013674,test,O=P(O)(O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H]1O,MRVVLIVLDSVGIGEMPDAHLYGDEGSNTIVNTAKAVSGLHLPNMAKLGLGNLDDIPGVEPVKPAEGIYGKMMEKSPGKDTTTGHWEIAGVILKKPFDLFPEGFPKELIEEFERRTGRKVIGNKPASGTEIIKELGPIHEKTGALIVYTSADSVFQIAAKKEIVPLEELYRYCEIARELLNEMGYKVARVIARPFTGEWPNYVRTPERKDFSLEPEGKTLLDVLTENGIPVYGVGKIADIFAGRGVTENYKTKDNNDGIDKTISLMKEKNHDCLIFTNLVDFDTKYGHRNDPVSYAKALEEFDARLPEIMHNLNEDDVLFITADHGCDPTTPSTDHSREMVPLLGYGGRLKKDVYVGIRETFADLGQTIADIFGVPPLENGTSFKNLIWE,seq_57b7ba3f78976aef,glyoxylate,2.2394709732475584,0.05330251934502872,2.2553818018291345,2.18716613732753,2.280808689252157,2.3249808358869997,2.258513056681372,2.2507060545015807,1.8783522815260056,2.2530629247564313,2.410827326076957,2.294910624637418 +fold5_WT_idx013707,test,OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,MGVDPLWYKDAVIYQLHVRSFYDANDDGYGDFEGLRQKLPYLEALGVNTLWLMPFFQSPLRDDGYDISDYYQILPVHGSLEDFKRFLDEAHEMGLRVIVELVLNHTSIDHPWFQEARKPGSPMRDWYVWSDTPEKYKGVRVIFQDFETSNWTFDPVAGAYYWHRFYHHQPDLNWDNPEVEKAMQEVMFFWADLGVDGFRLDAIPYLYEREGTSCENLPETIAAVKRLRAALEKRYGPGKILLAEANMWPEETLPYFGEGDGVHMAYNFPLMPRIFMALRREDRRPIEAMLQETEGIPESAQWALFLRNHDELTLEKVTEEEREFLWEIYAPDPRFRINLGIRRRLMPLLGGDRRRYELLQALLLTLKGSPILYYGDEIGMGDNPFLGDRNGVRTPMQWYADRNAGFSRAPYHRLFLPPVSEGPYSYHFVNVEAQQDNPHSLLNFNRRLLALRKRYAQVFGQGTLTLLPVENRRILAYLRTYGEERLLVVANLSRYTQAFHLPLEAFQGLVPIELFSQNPFPPVTQPLYPMTLGPHGFTLFALALPETIRVSAPDWAEEVTPEMLPQVPMEEGLESLFVETMADERARAAFLKALVQWLGERSWLALKPQRGELYDALRFQKTSPLYLTLLQLEHHGRTLVFLPLAWDAEERESSGAFARTRPREGYLYELSQDAGFYALLLRRLKEGFQGRSLKAYYRGEHRGPVPEELTLLRPGLAAGDGVWLQLGLVQDGGLNRTLETLPRLDLPWILPPEGQLVWERGRERRVLALTGPLPEGKPQEAFALVQTLAAEGLARLRGQRLEEGGAGLLVEALRELESLARLLGVRLALLHQRLKQVEGEGEGVPLLGRGLGAFLEVSGELYLLALGPRGWGSPLEDLARMAYDLERAVELAWESLGEEEEGMSQAVGAFVVEALLGAYQDTVPEPLDLEAWPGVMASWAEVQLQREERSIRLRILRRWKERAR,seq_e0e3b03a7fe9651c,udp-glucuronic acid,2.1101464877739717,0.025620577887840668,2.0712465515888234,1.9955269352372809,2.0920726834626673,2.0501892779471493,2.2280618195658013,2.156457501375839,2.075439526910763,2.1140293611518843,2.2054724857728116,2.112968734726694 +fold5_WT_idx013709,test,OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,MGVDPLWYKDAVIYQLHVRSFYDANDDGYGDFEGLRQKLPYLEALGVNTLWLMPFFQSPLRDDGYDISDYYQILPVHGSLEDFKRFLDEAHEMGLRVIVELVLNHTSIDHPWFQEARKPGSPMRDWYVWSDTPEKYKGVRVIFQDFETSNWTFDPVAGAYYWHRFYHHQPDLNWDNPEVEKAMQEVMFFWADLGVDGFRLDAIPYLYEREGTSCENLPETIAAVKRLRAALEKRYGPGKILLAEANMWPEETLPYFGEGDGVHMAYNFPLMPRIFMALRREDRRPIEAMLQETEGIPESAQWALFLRNHDELTLEKVTEEEREFLWEIYAPDPRFRINLGIRRRLMPLLGGDRRRYELLQALLLTLKGSPILYYGDEIGMGDNPFLGDRNGVRTPMQWYADRNAGFSRAPYHRLFLPPVSEGPYSYHFVNVEAQQDNPHSLLNFNRRLLALRKRYAQVFGQGTLTLLPVENRRILAYLRTYGEERLLVVANLSRYTQAFHLPLEAFQGLVPIELFSQNPFPPVTQPLYPMTLGPHGFTLFALALPETIRVSAPDWAEEVTPEMLPQVPMEEGLESLFVETMADERARAAFLKALVQWLGERSWLALKPQRGELYDALRFQKTSPLYLTLLQLEHHGRTLVFLPLAWDAEERESSGAFARTRPREGYLYELSQDAGFYALLLRRLKEGFQGRSLKAYYRGEHRGPVPEELTLLRPGLAAGDGVWLQLGLVQDGGLNRTLETLPRLDLPWILPPEGQLVWERGRERRVLALTGPLPEGKPQEAFALVQTLAAEGLARLRGQRLEEGGAGLLVEALRELESLARLLGVRLALLHQRLKQVEGEGEGVPLLGRGLGAFLEVSGELYLLALGPRGWGSPLEDLARMAYDLERAVELAWESLGEEEEGMSQAVGAFVVEALLGAYQDTVPEPLDLEAWPGVMASWAEVQLQREERSIRLRILRRWKERAR,seq_e0e3b03a7fe9651c,gallate,2.128688901187388,0.0321133192873404,2.06258470281071,1.9956653815973584,2.0788868611684066,2.043347322485627,2.2101875192442093,2.1505305649608046,2.2062405050203098,2.1278918997061784,2.3217781697657,2.0897760851145746 +fold5_WT_idx013778,test,N[C@@H](Cc1ccc(O)cc1)C(=O)O,MGDAPSPEEKLHLITRNLQEVLGEEKLKEILKERELKVYWGTATTGKPHVAYFVPMSKIADFLKAGCEVTILFADLHAYLDNMKAPWELLELRTSYYENVIKAMLESIGVPLEKLKFIKGTDYQLSKEYTLDVYRLSSVVTQHDAKKAGAEVVKQVEHPLLSGLLYPGLQALDEEYLKVDAQFGGVDQRKIFTFAEKYLPALGYSKRVHLMNPMVPGLTGSKMSSSEEESKIDLLDRKEDVKKKLKKAFCEPGNVENNGVLSFIKHVLFPLKSEFVILRDEKWGGNKTYTVYLELEKDFAAEVVHPGDLKNSVEVALNKLLDPIREKFNTPALKKLASAAYPDPPKQKPTAKGPAKNSEPEEIIPSRLDIRVGKIVSVEKHPDADSLYVEKIDVGEAEPRTVVSGLVQFVPKEELQDRLVVVLCNLKPQKMRGVDSQGMLLCASIEGVSRQVEPLDPPEGSAPGERVFVKGYEKGQPDEELKPKKKVFEKLQADFRISEECIAQWKQTNFMTKLGCISCKSLKGGNIS,seq_f7987482f32a1c7d,d-glycerate,0.994660169624046,0.05147607212961325,0.9261826039201839,0.7652710841019957,0.7849105506499257,1.0531069285435157,0.8505660391022876,1.0530196101158933,1.1986625328322242,1.067858011510337,1.1539805863193886,1.0930437491447087 +fold5_WT_idx014100,test,O=C([O-])CCC(=O)[O-],MNKGENMNLEMWVQNISATFPWYAQLLRDKQADLSRLESLPLITEELLTQHYYHAENSFPGEHHSYLTSGTTSGKRKRIFYSDNDQRIYLQQRMDIIRDFCGEGHTRACADLGTGHAAATAGEIFQAMGCDVELIDFTRPIEQHIEVLNRFKPDIFFTMPMILDSLIATGKLDFQPKRIILLGDVASLNWQNKVADYFHIQPAQVLDLFGSIEIGSIAFYNHAQKRYQFDSYVRPEVVPVQSLYPGAKYGGDGGILLLTSFAREYFPAVRFVTNDLIEGFAQENVGGRTVYTYQRCLGRFAGEFKHGEKINLSDISDALANNLPYHKYDLADHEGGLVIRIAAKSIPTEVIEAIKHDLLARNPDIAQMISSGLVGDIRIQCVDAQEITGNVSKRRY,seq_eca1c04dec5145d0,5-phospho-alpha-d-ribose 1-diphosphate,1.322626295303774,0.24456031941953182,2.4604600477889007,0.734679647668664,1.2167703121985587,1.0397830950205176,1.2223311664010539,1.627828073014234,1.2094278313727482,1.4413886158435414,1.0864149210135388,1.1871792427159833 +fold5_WT_idx014149,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MGKRMVVVGGVAGGASAAAKAKRENPELEVVVYEKSGWVSYGACGLPYVLSGEIPRLERLVARTPEEFRKQGVLVHTRHEVVDVDYELRTLTVHDHAEGRTFQDRFDHLVLATGARPSLPPIPGTEQEGVYTLRTMEDGERLLKALPQARRAAILGAGYIGLEAAEAFRKRGLQVTLLEAKDRPLPHWDPEVGALLKEELERHGVEVWTGVKVEAFRGMGRVEAVETSEGVVPADLVLLATGIRPNTELAQAMGVALGPTGAIATDERMRTNLEGVYAAGDVAESFHRVLKRPYWLPLGDVANKHGRTAGSVIAGREARFLGVVGTAIFKAFDLAVATTGLSLEGALKEGFWAKKVFIQSRDGAHYYPGSGPLWVELVYEEGTGRLLGGAVVARGHGALRIDVLAALLHREGSVEDLLALDLAYAPPFSPVWDPLLIAAQQAR,seq_c8986629b32ebfaf,"5,10-dihydrophenazine 1-carboxylate",1.0295956757642173,0.49098491486548923,0.5603986801307173,0.8726557053613452,1.3794024407938645,-0.21375034958062578,2.0933391891733173,1.8671499619321916,1.576159433923854,0.43362159773669373,0.6148995020871617,1.1120805960836526 +fold5_WT_idx014150,test,COC1=C(OC)C(=O)C(CC=C(C)C)=C(C)C1=O,MLVKFRKCGQANIFRSISNVRKIYNVAKNNLKNNKDIERKEKIIILGSGWGGFNFLLNIDFKKYDVTLISPRNYFTFTPLLPCLCSGTLSVNVCTESIRNFLRKKNGYCGNYLQLECTDVFYEDKYINCIDIENNKVKLFYDYLIIAVGAKTNTFNINGVDKYAYFVKDIDDALKIRKKFLDILEKCTLPNISNEEKKKMLHVAVVGGGPTGVEVTAEFADFINKEVKINYKDIFNFISISIIEGGNNLLPTFTQNISDFTKENFHNLNINVLTNYYVIDVDKHSFHIQSSLNKNEKKKLSYGLLIWASGLAQTTLIQKFLKTIPVQANNAILKVDEKLRVIGIPSNNIYAIGDCKKIQPKLLHEHTNEIIKILTGNKLTSEALKLKQSELTKTFPQLSISKWDYEKNKKGEMTPQQFHDYLFEIDKNYKSPTPTAQNAKQEAYYLSNVFNNFIHTNQKFNIPSFIEKWKGSLAYIGNHQVVADLPYYELKGGRFSSTFWKVVYIQLLLSWKSRFHFFIDFIKTKWYGRPFIK,seq_64d6632bec2db094,l-tryptophan,3.015992796534333,0.11485748220406933,3.242852155876701,2.673194317785788,2.7458828340872463,2.689304421602314,3.4971506687673477,3.3842914239047754,3.0648523072602765,2.911383522528644,3.011134124964355,2.939882188565883 +fold5_WT_idx014157,test,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,MVKDTYISSASKTPPMERTVRVTGMTCAMCVKSIETAVGSLEGVEEVRVNLATETAFIRFDEKRIDFETIKRVIEDLGYGVVDEQAAVSAEVEHLSRMKRKLYVAAFAGVLLLFLAHFISLPYEDFVQLLIALPAIFYSGSSIFKAAFSALRRRTLNMDVMYSMGVGAAFLASVLSTAGVLPREYSFYETSVLLLAFLLLGRTLEARAKSRTGEAIKKLVGLQAKTAVVIRDGKEIAVPVEEVAVGDIVIVRPGEKIPVDGVVVEGESYVDESMISGEPVPVLKSKGDEVFGATINNTGVLKIRATRVGGETLLAQIVKLVEDAMGSKPPIQRLADKVVAYFIPTVLLVAISAFIYWYFIAHAPLLFAFTTLIAVLVVACPCAFGLATPTALTVGMGKGAELGILIKNADALEVAEKVTAVIFDKTGTLTKGKPEVTDLVPLNGDERELLRLAAIAERRSEHPIAEAIVKKALEHGIELGEPEKVEVIAGEGVVADGILVGNKRLMEDFGVAVSNEVELALEKLEREAKTAVIVARNGRVEGIIAVSDTLKESAKPAVQELKRMGIKVGMITGDNWRSAEAISRELNLDLVIAEVLPHQKSEEVKKLQAKEVVAFVGDGINDAPALAQADLGIAVGSGSDVAVESGDIVLIRDDLRDVVAAIQLSRKTMSKIKQNIFWALIYNVILIPAAAGLLYPIFGVVFRPEFAGLAMAMSSVSVVANSLLLRNYVPPIRRGGDSVEKIVLELSGLSCHHCVARVKKALEEAGAKVEKVDLNEAVVAGNKEDVDKYIKAVEAAGYQAKLRS,seq_82fea28e76bd9f1a,validamine 7-phosphate,0.5889664779704128,0.1389975388353195,0.4273663982387318,0.7653329722108737,0.816869754072897,0.47288839688432827,0.8949054315757562,0.3808626438314088,0.440972681730713,0.6817241635855682,0.7305313541191848,0.27821098345466677 +fold5_WT_idx014158,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MVKDTYISSASKTPPMERTVRVTGMTCAMCVKSIETAVGSLEGVEEVRVNLATETAFIRFDEKRIDFETIKRVIEDLGYGVVDEQAAVSAEVEHLSRMKRKLYVAAFAGVLLLFLAHFISLPYEDFVQLLIALPAIFYSGSSIFKAAFSALRRRTLNMDVMYSMGVGAAFLASVLSTAGVLPREYSFYETSVLLLAFLLLGRTLEARAKSRTGEAIKKLVGLQAKTAVVIRDGKEIAVPVEEVAVGDIVIVRPGEKIPVDGVVVEGESYVDESMISGEPVPVLKSKGDEVFGATINNTGVLKIRATRVGGETLLAQIVKLVEDAMGSKPPIQRLADKVVAYFIPTVLLVAISAFIYWYFIAHAPLLFAFTTLIAVLVVACPCAFGLATPTALTVGMGKGAELGILIKNADALEVAEKVTAVIFDKTGTLTKGKPEVTDLVPLNGDERELLRLAAIAERRSEHPIAEAIVKKALEHGIELGEPEKVEVIAGEGVVADGILVGNKRLMEDFGVAVSNEVELALEKLEREAKTAVIVARNGRVEGIIAVSDTLKESAKPAVQELKRMGIKVGMITGDNWRSAEAISRELNLDLVIAEVLPHQKSEEVKKLQAKEVVAFVGDGINDAPALAQADLGIAVGSGSDVAVESGDIVLIRDDLRDVVAAIQLSRKTMSKIKQNIFWALIYNVILIPAAAGLLYPIFGVVFRPEFAGLAMAMSSVSVVANSLLLRNYVPPIRRGGDSVEKIVLELSGLSCHHCVARVKKALEEAGAKVEKVDLNEAVVAGNKEDVDKYIKAVEAAGYQAKLRS,seq_82fea28e76bd9f1a,"2-methyl-1-(2,4,6-trihydroxyphenyl)propan-1-one",-0.608203652621121,0.12376350341320924,-0.7245250212339688,-0.5696834095568285,-0.6850838214452454,-0.8910600790322661,-0.36304406153688007,-0.6206001416916161,-0.4199461122802116,-0.7474981657335235,-0.326931243529757,-0.7336644701709122 diff --git a/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold5_seqid_leq_90/catpred_raw/catpred_input_input_output.csv b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold5_seqid_leq_90/catpred_raw/catpred_input_input_output.csv new file mode 100644 index 00000000..e69de29b diff --git a/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold5_seqid_leq_90/catpred_raw/catpred_output.csv b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold5_seqid_leq_90/catpred_raw/catpred_output.csv new file mode 100644 index 00000000..e69de29b diff --git a/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold5_seqid_leq_90/dlkcat_input.tsv b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold5_seqid_leq_90/dlkcat_input.tsv new file mode 100644 index 00000000..292cb90f --- /dev/null +++ b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold5_seqid_leq_90/dlkcat_input.tsv @@ -0,0 +1,275 @@ +Substrate Name Substrate SMILES Protein Sequence pair_id split +nad+ CC(C)=CCC/C(C)=C/CO MAKSPETEHPVKALGWAATDNSGTFSPFNFSRRATGERDVQFRVLYCGVCHSDLHMVKNEWGVTHYPIVPGHEIVGIVTEVGSKVEKVKIGDKVGVGVLVGSCRQCDQCSNDLENYCYKQILTYGAPYLDGTIARGGYSDIMVADEHFIIRWPENFPLDAGAPLLCAGITTYSPLKYFGLDKPGLRVGVNGLGGLGHVAVKFAKAFGTKVTVISTSLSKKEEAMQHLGVDEFVVSTDPQQMQAAVGTLDGIIDTVSAPHPIVPLLSLLKPHGKLIVVGLPDKPLQLPVFPLIQGRRTIAGSGIGGLKETQEMIDFAAKNNIVADVEVIPIDYINTAMDRLLKSDVKYRFVIDVEKSLKPQ fold5_WT_idx000351 test +nad+ OC/C=C/c1ccccc1 MAKSPETEHPVKALGWAATDNSGTFSPFNFSRRATGERDVQFRVLYCGVCHSDLHMVKNEWGVTHYPIVPGHEIVGIVTEVGSKVEKVKIGDKVGVGVLVGSCRQCDQCSNDLENYCYKQILTYGAPYLDGTIARGGYSDIMVADEHFIIRWPENFPLDAGAPLLCAGITTYSPLKYFGLDKPGLRVGVNGLGGLGHVAVKFAKAFGTKVTVISTSLSKKEEAMQHLGVDEFVVSTDPQQMQAAVGTLDGIIDTVSAPHPIVPLLSLLKPHGKLIVVGLPDKPLQLPVFPLIQGRRTIAGSGIGGLKETQEMIDFAAKNNIVADVEVIPIDYINTAMDRLLKSDVKYRFVIDVEKSLKPQ fold5_WT_idx000353 test +benzyl alcohol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MPNKITKEALTFDDVSLIPRKSSVLPSEVSLKTQLTKNISLNIPFLSSAMDTVTESQMAIAIAKEGGIGIIHKNMSIEAQRKEIEKVKTYKFQKTINTNGDTNEQKPEIFTAKQHLEKSDAYKNAEHKEDFPNACKDLNNKLRVGAAVSIDIDTIERVEELVKAHVDILVIDSAHGHSTRIIELIKKIKTKYPNLDLIAGNIVTKEAALDLISVGADCLKVGIGPGSICTTRIVAGVGVPQITAICDVYEACNNTNICIIADGGIRFSGDVVKAIAAGADSVMIGNLFAGTKESPSEEIIYNGKKFKSYVGMGSISAMKRGSKSRYFQLENNEPKKLVPEGIEGMVPYSGKLKDILTQLKGGLMSGMGYLGAATISDLKINSKFVKISHSSLKESHPHDVFSIT fold5_WT_idx000442 test +nadp+ O=C([O-])C(=O)[C@@H](O)[C@H](O)[C@H](O)CO MKPSVILYKALPDDLLQRLQEHFTVHQVANLSPQTVEQNAAIFAEAEGLLGSNENVNAALLEKMPKLRATSTISVGYDNFDVDALTARKILLMHTPTVLTETVADTLMALVLSTARRVVEVAERVKAGEWTASIGPDWYGTDVHHKTLGIVGMGRIGMALAQRAHFGFNMPILYNARRHHKEAEERFNARYCDLDTLLQESDFVCLILPLTDETHHLFGAEQFAKMKSSAIFINAGRGPVVDENALIAALQKGEIHAAGLDVFEQEPLSVDSPLLSMANVVAVPHIGSATHETRYGMAACAVDNLIDALQGKVEKNCVNPHVAD fold5_WT_idx000549 test +d-erythrose O=C(O)C(=O)Cc1ccccc1 MKIFAYGIRDDEKPSLEEWKAANPEIEVDYTQELLTPETAKLAEGSDSAVVYQQLDYTRETLTALANVGVTNLSLRNVGTDNIDFDAAREFNFNISNVPVYSPNAIAEHSMLQLSRLLRRTKALDAKIAKRDLRWAPTTGREMRMQTVGVIGTGHIGRVAINILKGFGAKVIAYDKYPNAELQAEGLYVDTLDELYAQADAISLYVPGVPENHHLINADAIAKMKDGVVIMNAARGNLMDIDAIIDGLNSGKISDFGMDVYENEVACSMKIGLVKNSPDAKIADLIARENVMITPHTAFYTTKAVLEMVHQSFDAAVAFAKGEKPAIAVEY fold5_WT_idx000633 test +d-threose N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSVGKPLPHDSARAHVTGQARYLDDLPCPANTLHLAFGLSTEASAAITGLDLEPVRESPGVIAVFTAADLPHDNDASPAPSPEPVLATGEVHFVGQPIFLVAATSHRAARIAARKARITYAPRPAILTLDQALAADSRFEGGPVIWARGDVETALAGAAHLAEGCFEIGGQEHFYLEGQAALALPAEGGVVIHCSSQHPSEIQHKVAHALGLAFHDVRVEMRRMGGGFGGKASQGNHLAIACAVAARATGRPCKMRYDRDDDMVITGKRHDFRIRYRIGADASGKLLGADFVHLARCGWSADLSLPVCDRAMLHADGSYFVPALRIESHRLRTNTQSNTAFRGFGGPQGALGMERAIEHLARGMGRDPAELRALNFYDPPERGGLSAPPSPPEPIATKKTQTTHYGQEVADCVLGELVTRLQKSANFTTRRAEIAAWNSTNRTLARGIALSPVKFGISFTLTHLNQAGALVQIYTDGSVALNHGGTEMGQGLHAKMVQVAAAVLGIDPVQVRITATDTSKVPNTSATAASSGADMNGMAVKDACETLRGRLAGFVAAREGCAARDVIFDAGQVQASGKSWRFAEIVAAAYMARISLSATGFYATPKLSWDRLRGQGRPFLYFAYGAAITEVVIDRLTGENRILRTDILHDAGASLNPALDIGQIEGAYVQGAGWLTTEELVWDHCGRLMTHAPSTYKIPAFSDRPRIFNVALWDQPNREETIFRSKAVGEPPFLLGISAFLALHDACAACGPHWPDLQAPATPEAVLAAVRGAEGRA fold5_MD_idx000641 test +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAPKSSTRVPLSVKGPIDCPYEGKEMLNLPQFNRGTAFTAEERDLFNLVGNLPAALQTLQNQVDRAYDQYSSISTALGKNTFLMSLKVQNEVLYFKLLQDHLKEMFSIIYTPTESEAIEHYSRLFRRPEGCFLNINHPEYIERSLAAWGTEEDIDYIIVSDGEEILGIGDQGVGAIGISSAKAVLMTLCAGVHPSRCIPVALDVGTDNEQLLEDELYLGNRHNRVRGGRYDKFVDDFVQCVKKLYPRAVLHFEDFGLPNARRLLDTYRPRLACFNDDVQGTGAVTLAALSSAVRVAGIDFRDLRTVIFGAGTAGTGIADQLRDFLNTQGISKQQVIDHIWLVDKPGLLLKSMHDKLTSAQRPYAASDDRWKEIDTKSLSEIVKKVKPHVLIGCSTKPKAFNEAVLREMAKHVERPIVFPLSNPTRLHEATPAEIFKYTDGKALVATGSPFDPVDGKEIAENNNCFVYPGIGMGSILSRADRVTETMIAAVVKELASLAPSEKDPTGALLPDVADIRDISAKIATAVVLQALEEGTARVEEIEGIKVPRDRDHCLEWVKEQMWQPEYRPLRKV fold5_WT_idx000739 test +l-altritol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MEKVTNSDLKSSVDGGVVDVYGEDSATIEHNITPWSLSVSSGYSLLRDPRYNKGLAFTEKERDTHYLRGLLPPVVLDQKLQEKRLLNNIRQYQFPLQKYMALTELQERNERLFYKLLIDNVEELLPIVYTPTVGEACQKFGSIFRRPQGLFISLKDKGKILDVLKNWPERNIQVIVVTDGERILGLGDLGCQGMGIPVGKLALYSALGGVRPSACLPVTIDVGTNNEKLLNDEFYIGLRQKRATGQEYSELLNEFMSAVKQNYGEKVLIQFEDFANHNAFELLAKYSDTHLVFNDDIQGTASVVLAGLVSAQKLTNSPLAEHTFLFLGAGEAGTGIAELIALYMSKQMNASVEESRKKIWLVDSKGLIVNSRKDSLQDFKKPWAHEHEPVKDLLGAIKAIKPTVLIGSSGVGRSFTKEVIEAMSSINERPLIMALSNPTTQSECTAEEAYTWSKGRAIFASGSPFDPVEYEGKVFVSTQANNAYIFPGFGLGLVISGAIRVHDDMLLAAAEALAGQVSKENYEKGMIYPSFSSIRKISAQIAANVATKAYELGLAGRLPRPKDIVKCAESSMYSPTYRLYR fold5_WT_idx000750 test +d-mannitol O=C=O MEKVTNSDLKSSVDGGVVDVYGEDSATIEHNITPWSLSVSSGYSLLRDPRYNKGLAFTEKERDTHYLRGLLPPVVLDQKLQEKRLLNNIRQYQFPLQKYMALTELQERNERLFYKLLIDNVEELLPIVYTPTVGEACQKFGSIFRRPQGLFISLKDKGKILDVLKNWPERNIQVIVVTDGERILGLGDLGCQGMGIPVGKLALYSALGGVRPSACLPVTIDVGTNNEKLLNDEFYIGLRQKRATGQEYSELLNEFMSAVKQNYGEKVLIQFEDFANHNAFELLAKYSDTHLVFNDDIQGTASVVLAGLVSAQKLTNSPLAEHTFLFLGAGEAGTGIAELIALYMSKQMNASVEESRKKIWLVDSKGLIVNSRKDSLQDFKKPWAHEHEPVKDLLGAIKAIKPTVLIGSSGVGRSFTKEVIEAMSSINERPLIMALSNPTTQSECTAEEAYTWSKGRAIFASGSPFDPVEYEGKVFVSTQANNAYIFPGFGLGLVISGAIRVHDDMLLAAAEALAGQVSKENYEKGMIYPSFSSIRKISAQIAANVATKAYELGLAGRLPRPKDIVKCAESSMYSPTYRLYR fold5_WT_idx000756 test +sepiapterin O=C(O)CC(C(=O)O)C(O)C(=O)O MQYEKVKPPENGEKIRYENGKLIVPDNPIIPYFEGDGIGKDVVPAAIRVLDAAADKIGKEVVWFQVYAGEDAYKLYGNYLPDDTLNAIKEFRVALKGPLTTPVGGGYRSLNVTIRQVLDLYANVRPVYYLKGVPSPIKHPEKVNFVIFRENTEDVYAGIEWPRGSEEALKLIRFLKNEFGVTIREDSGIGIKPISEFATKRLVRMAIRYAIENNRKSVTLVHKGNIMKYTEGAFRDWGYEVAKQEFGEYCITEDELWDKYGGKQPEGKIVVKDRIADNMFQQILTRTDEYDVIALPNLNGDYLSDAAAALIGGLGIAPGSNIGDGIGVFEPVHGSAPKYAGQNKVNPTAEILTGALMFEYIGWKDASEMIKKAVEMTISSGIVTYDIHRHMGGTKVGTREFAEAVVENLQSL fold5_WT_idx000809 test +nadph C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MATIFSGGSVSPFLFHTNKGTSFTPKAPILHLKRSFSAKSVASVGTEPSLSPAVQTFWKWLQEEGVITAKTPVKASVVTEGLGLVALKDISRNDVILQVPKRLWINPDAVAASEIGRVCSELKPWLSVILFLIRERSREDSVWKHYFGILPQETDSTIYWSEEELQELQGSQLLKTTVSVKEYVKNECLKLEQEIILPNKRLFPDPVTLDDFFWAFGILRSRAFSRLRNENLVVVPMADLINHSAGVTTEDHAYEVKGAAGLFSWDYLFSLKSPLSVKAGQQVYIQYDLNKSNAELALDYGFIEPNENRHAYTLTLEISESDPFFDDKLDVAESNGFAQTAYFDIFYNRTLPPGLLPYLRLVALGGTDAFLLESLFRDTIWGHLELSVSRDNEELLCKAVREACKSALAGYHTTIEQDRELKEGNLDSRLAIAVGIREGEKMVLQQIDGIFEQKELELDQLEYYQERRLKDLGLCGENGDILGDLGKFF fold5_MD_idx000909 test +menadione CCCCO MKKPLRTSLLMLCLATPLAALAAGVDEAAIRATEQAGGEWLSHGRTYAEQRFSPLKQIDASNVRSLGLAWYMDLDNTRGLEATPLFHDGVIYTSMSWSRVIAVDAASGKELWRYDPEVAKVKARTSCCDAVNRGVALWGDKVYVGTLDGRLIALDAKTGKAIWSQQTTDPAKPYSITGAPRVVKGKVIIGNGGAEYGVRGFVSAYDADTGKLAWRFYTVPGDPALPYEHPELREAAKTWQGDQYWKLGGGGTVWDSMAYDPELDLLYVGTGNGSPWNREVRSPGGGDNLYLSSILAIRPDTGKLAWHYQVTPGDSWDFTATQQITLAELNIDGKPRKVLMQAPKNGFFYVLDRTNGKLISAEKFGKVTWAEKVDLATGRPVEAPGVRYEKEPIVMWPSPFGAHNWHSMSFNPGTGLVYIPYQEVPGVYRNEGKDFVTRKAFNTAAGFADATDVPAAVVSGALLAWDPVKQKAAWKVPYPTHWNGGTLSTAGNLVFQGTAAGQMHAYSADKGEALWQFEAQSGIVAAPMTFELAGRQYVAIMAGWGGVATLTGGESMNLPGMKNRSRLLVFALDGKAQLPPPAPAPAKVERVPQPVTAAPEQVQAGKQLYGQFCSVCHGMGTISGGLIPDLRQSSDATREHFQQIVLQGALKPLGMPSFDDSLKPEEVEQIKLYVMSREYEDYMARHKAAP fold5_WT_idx001001 test +menadiol CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MELEKFVDPMPIMKTAIPKKTSKDGDYYEIEMKEFSQKLHRDLNPTRLWGYDGQFPGPTIEVMRGKPARIKWMNNLPDTHFLPIDRSIHHVAHEPEVRTVVHLHGSETTPASDGYPEAWFTKDFAEVGSFFEQETYEYPNDQRAATLWYHDHAMGITRLNVYAGLSGLYIIRDPREEQLNLPKGEFDIPLLIQDRSFNDDGSLFYPAQPANPAPNLPNPSVLPFFVGDTILVNGKVWPYLQVEPRKYRFRILNGSNSRSYQLALDSEAPFYQIASDGGLLRRTVSLQAFDIRPAERIEAIIDFSKFEGQTITLKNNASTDATADVMQFQVVLPLSGEDTSIIPQNLSYIPSLQQNDVKRIRNLKISGTTDEYGRPLLLLNNKLWSDPVEEKPCLGTTEIWSFVNVTNVPHPMHIHLVQFQLLDHRAFNVELYNENGQIELVGPTIPPKINERGWKDTITAPAGQITRVIARFAPFSGYYVWHCHILEHEDYDMMRPFVVIDPKTEKERR fold5_WT_idx001048 test +nadph CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 GPSTDLVIGNKGFDGGIDSAILR fold5_WT_idx001070 test +5-amino-6-(5'-phosphoribosylamino)uracil Oc1ccccc1O MLAFDFFLQASAGSILPLQALAKADPLEVAEPVTAQILPEGEGTTAMLGFMGSTPGPELRARQGEQFDIDVQNRIEEGSAVHWHGARRDDNMDGVPVMTQDLIEPGDEKEYSFAAPDAATIWYHSHQGSAEQVARGTRGPLIVEMGPPDVDHGDLTVLPDWWIIHEDGVLSDEFTNMSGDAHRGYLGNFARASLSPVEEVAGDDRVRSRVINAATDRIFPLGRQGVDGTVVGLDGMTLVSPRQPSDLTLAPAQRADHIMDATSPDPVGFGLISRDGRYFLPAHDVFGSNTARWPFWIVPLLPNLADEPDAKGHVTLTMGTEDTPLHPLPQAGMMSANIWAFNFLEILPDAPFHSPKRGETHRIQLYNDTGFPHGIHLHGHHFAADGADGSLGFLRDTTLVPAGEQRDLNCVFDNPGRWLVHCHMLGMALGGMDTWVPDAPL fold5_WT_idx001076 test +butanal OO MADSRDPASDQMQHWKEQRAAQKADVLTTGAGNPVGDKLNVITVGPRGPLLVQDVVFTDEMAHFDRERIPERVVHAKGAGAFGYFEVTHDITKYSKAKVFEHIGKKTPIAVRFSTVAGESGSADTVRDPRGFAVKFYTEDGNWDLVGNNTPIFFIRDPILFPSFIHSQKRNPQTHLKDPDMVWDFWSLRPESLHQVSFLFSDRGIPDGHRHMNGYGSHTFKLVNANGEAVYCKFHYKTDQGIKNLSVEDAARLSQEDPDYGIRDLFNAIATGKYPSWTFYIQVMTFNQAETFPFNPFDLTKVWPHKDYPLIPVGKLVLNRNPVNYFAEVEQIAFDPSNMPPGIEASPDKMLQGRLFAYPDTHRHRLGPNYLHIPVNCPYRARVANYQRDGPMCMQDNQGGAPNYYPNSFGAPEQQPSALEHSIQYSGEVRRFNTANDDNVTQVRAFYVNVLNEEQRKRLCENIAGHLKDAQIFIQKKAVKNFTEVHPDYGSHIQALLDKYNAEKPKNAIHTFVQSGSHLAAREKANL fold5_WT_idx001177 test +nad+ N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MSEFKGCPMGHGAAPQNGDGGDSGDTGNGWHGAQMDFARDMSYGDYLGLDQILSAQHPLSPDHNEMLFIVQHQTTELWMKLMLHELRAARDGVKSDQLQPAFKMLARVSRIMDQLVQAWNVLATMTPPEYSAMRPYLGASSGFQSYQYREIEFILGNKNAAMLRPHAHRPEHLELVETALHTPSMYDEAIRLMARRGFQIDPEVVERDWTQPTQYNASVEAAWLEVYRNPSAHWELYELGEKFVDLEDAFRQWRFRHVTTVERVIGFKRGTGGTEGVSYLRRMLDVVLFPELWKLRTDL fold5_WT_idx001219 test +estrone CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O MSWIKEGELSLWERFCANIIKAGPMPKHIAFIMDGNRRYAKECQVERQEGHSQGFNKLAETLRWCLNLGILEVTVYAFSIENFKRSKSEVDGLMDLARQKFSRLMEEKEKLQKHGVCIRVLGDLHLLPLDLQELIAQAVQATKNYNKCFLNVCFAYTSRHEISNAVREMAWGVEQGLLDPSDISESLLDKCLYTNRSPHPDILIRTSGEVRLSDFLLWQTSHSCLVFQPVLWPEYTFWNLFEAILQFQMNHSVLQKARDMYAEERKRQQLERDQATVTEQLLREGLQASGDAQLRRTRLHKLSARREERVQGFLQALELKRADWLARLGTASA fold5_MD_idx001257 test +4-nitroacetophenone N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MLPPVPALADYGISPDHGFLPPEPPLDVLPDPFYARWEWMVSNLQSLLLSRRIRDVVDQMPILSTSYLQSEGEWRRAYVVLGFILHGYVWGGSKPSERIPPQITIPLLEVCKHLELPPVATYAGVCLWNYRSIFPEEAADDVSNLSCLNTFTGSLDEQWFYLISVAIEARGAPSLSLALQAIAAARAGNSLVVTESLQKLAEVIDEVGALLERMYENCDPYVFYHRIRPYLAGSKNMADAGLPHGLLYDDGSTKPEYRQYGGGSNAQSSLIQFWDIALGVEHRPTGETRSETDKDDKEGVTGAPRHGFIHEMRSYMPGPHRRFLEHVSTVANIREYVEARRSDKALCIAYDACLSMLRTLRDKHIQMVSRYIIIPSRDAKGRAPRSSSPRRHAATTNLANTRNSDGKNKKLRGTGGTALIPFLKQARDETGEPAIDAWARRLLSNAPTEASFAALSKVGEHPDGHLQVVGLSGTWAADDSEGGICHW fold5_WT_idx001263 test +nadph O=O MTLSEDTLRAVEATAGLIAAQGIEFTRAFYERMLTKNEELKNIFNLAHQRTLRQPKALLDSLVAYALNIRRINELYELKGKGLPVPPEHWAELQGFFSAAERVANKHTSFGIQPAQYQIVGAHLLATIEDRITKDKDILAEWAKAYQFLADLFIKREEEIYAATEGCKGGWRQTRTFRVEEKTRVNEIICKFRLVPAEEGAGVVEHRPGQYLAIFVRSPEHFQHQQIRQYSIISAPNSAYYEIAVHRDEKGTVSRYLHDYVSTGDLLEVAPPYGDFFLRYLEADEQAPADTQASQEFQMLQSGAINFAAEKTMPIVLISGGIGQTPLLSMLRFLAQKEGKETARPIFWIHAAHNSRVRAFKEEVDAIRETALPSLRVVTFLSEVRATDREGEDYDFAGRINLDRISELTKLEADNANPHYFFVGPTGFMTAVEEQLKTKSVPNSRIHFEMFGPFKASH fold5_WT_idx001314 test +nadph CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C MDPVVVLVLGLCCLLLLSIWKQNSGRGKLPPGPTPFPIIGNILQIDAKDISKSLTKFSECYGPVFTVYLGMKPTVVLHGYEAVKEALVDLGEEFAGRGSVPILEKVSKGLGIAFSNAKTWKEMRRFSLMTLRNFGMGKRSIEDRIQEEARCLVEELRKTNASPCDPTFILGCAPCNVICSVIFHNRFDYKDEEFLKLMESLNENVRILSSPWLQVYNNFPALLDYFPGIHKTLLKNADYIKNFIMEKVKEHQKLLDVNNPRDFIDCFLIKMEQENNLEFTLESLVIAVSDLFGAGTETTSTTLRYSLLLLLKHPEVAARVQEEIERVIGRHRSPCMQDRSRMPYTDAVIHEIQRFIDLLPTNLPHAVTRDVRFRNYFIPKGTDIITSLTSVLHDEKAFPNPKVFDPGHFLDESGNFKKSDYFMPFSAGKRMCVGEGLARMELFLFLTSILQNFKLQSLVEPKDLDITAVVNGFVSVPPSYQLCFIPI fold5_WT_idx001353 test +nadph CCOc1ccc2c(C(F)(F)F)cc(=O)oc2c1 MELSVLLFLALLTGLLLLLVQRHPNTHDRLPPGPRPLPLLGNLLQMDRRGLLKSFLRFREKYGDVFTVHLGPRPVVMLCGVEAIREALVDKAEAFSGRGKIAMVDPFFRGYGVIFANGNRWKVLRRFSVTTMRDFGMGKRSVEERIQEEAQCLIEELRKSKGALMDPTFLFQSITANIICSIVFGKRFHYQDQEFLKMLNLFYQTFSLISSVFGQLFELFSGFLKYFPGAHRQVYKNLQEINAYIGHSVEKHRETLDPSAPKDLIDTYLLHMEKEKSNAHSEFSHQNLNLNTLSLFFAGTETTSTTLRYGFLLMLKYPHVAERVYREIEQVIGPHRPPELHDRAKMPYTEAVIYEIQRFSDLLPMGVPHIVTQHTSFRGYIIPKDTEVFLILSTALHDPHYFEKPDAFNPDHFLDANGALKKTEAFIPFSLGKRICLGEGIARAELFLFFTTILQNFSMASPVAPEDIDLTPQECGVGKIPPTYQIRFLPR fold5_WT_idx001358 test +methylglyoxal CCOc1ccc2ccc(=O)oc2c1 MGDSHVDTSSTVSEAVAEEVSLFSMTDMILFSLIVGLLTYWFLFRKKKEEVPEFTKIQTLTSSVRESSFVEKMKKTGRNIIVFYGSQTGTAEEFANRLSKDAHRYGMRGMSADPEEYDLADLSSLPEIDNALVVFCMATYGEGDPTDNAQDFYDWLQETDVDLSGVKFAVFGLGNKTYEHFNAMGKYVDKRLEQLGAQRIFELGLGDDDGNLEEDFITWREQFWPAVCEHFGVEATGEESSIRQYELVVHTDIDAAKVYMGEMGRLKSYENQKPPFDAKNPFLAAVTTNRKLNQGTERHLMHLELDISDSKIRYESGDHVAVYPANDSALVNQLGKILGADLDVVMSLNNLDEESNKKHPFPCPTSYRTALTYYLDITNPPRTNVLYELAQYASEPSEQELLRKMASSSGEGKELYLSWVVEARRHILAILQDCPSLRPPIDHLCELLPRLQARYYSIASSSKVHPNSVHICAVVVEYETKAGRINKGVATNWLRAKEPAGENGGRALVPMFVRKSQFRLPFKATTPVIMVGPGTGVAPFIGFIQERAWLRQQGKEVGETLLYYGCRRSDEDYLYREELAQFHRDGALTQLNVAFSREQSHKVYVQHLLKQDREHLWKLIEGGAHIYVCGDARNMARDVQNTFYDIVAELGAMEHAQAVDYIKKLMTKGRYSLDVWS fold5_WT_idx001384 test +indole-3-acetaldehyde N=C(N)NCCC[C@H](N)C(=O)O MEEKEILWNEAKAFIAACYQELGKEEEVKDRLADIKSEIDLTGSYVHTKEELEHGAKMAWRNSNRCIGRLFWNSLNVIDRRDVRTKEEVRDALFHHIETATNNGKIRPTITIFPPEEKGEKQVEIWNHQLIRYAGYESDGERIGDPASCSLTAACEELGWRGERTDFDLLPLIFRMKGDEQPVWYELPRSLVIEVPITHPDIEAFSDLELKWYGVPIISDMKLEVGGIHYNAAPFNGWYMGTEIGARNLADEKRYDKLKKVASVIGIAADYNTDLWKDQALVELNKAVLHSYKKQGVSIVDHHTAASQFKRFEEQEEEAGRKLTGDWTWLIPPISPAATHIFHRSYDNSIVKPNYFYQDKPYE fold5_WT_idx001406 test +p-nitrobenzaldehyde [C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+3] MKIRFVFILSVLISGVCCISKNVSRRVANRMTAHSRFLFVHDKYKRNKNFKLKNNKEENNFINLYTVKNPLKCKIVDKINLVRPNSPNEVYHLEINHNGLFKYLEGHTCGIIPYYNELDNNPNNQINKDHNIINTTNHTNHNNIALSHIKKQRCARLYSISSSNNMENLSVAIKIHKYEQTENAPNITNYGYCSGFIKNLKINDDIYLTGAHGYFNLPNDAIQKNTNFIFIATGTGISPYISFLKKLFAYDKNNLYNRNSNYTGYITIYYGVYNEDSILYLNELEYFQKMYPNNINIHYVFSYKQNSDATSFYVQDEIYKRKTEFLNLFNNYKCELYICGHKSIRYKVMDILKSHDQFDEKKKKRVHVEVY fold5_WT_idx001475 test +5alpha-androstane-3,17-dione N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MASNMLSIANPSLRVYNKGFSEFSGLHTSSLPFGRKGSDDLMAFVSFQTNAVGGKRSSQNGVVEAKLKVAINGFGRIGRNFLRCWHGRKDSPLDVVVINDTGGVKQASHLLKYDSILGTFDADVKTAGDSAISVDGKVIKVVSDRNPVNLPWGDMGIDLVIEGTGVFVDRDGAGKHLQAGAKKVLITAPGKGDIPTYVVGVNEEGYTHADTIISNASCTTNCLAPFVKVLDQKFGIIKGTMTTTHSYTGDQRLLDASHRDLRRARAACLNIVPTSTGAAKAVALVLPNLKGKLNGIALRVPTPNVSVVDLVVQVSKKTFAEEVNAAFRESADNELKGILSVCDEPLVSIDFRCTDVSSTIDSSLTMVMGDDMVKVIAWYDNEWGYSQRVVDLADIVANKWQ fold5_WT_idx001514 test +1-deoxy-d-xylulose 5-phosphate N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MTKLHFDTAEPVKITLPNGLTYEQPTGLFINNKFMKAQDGKTYPVEDPSTENTVCEVSSATTEDVEYAIECADRAFHDTEWATQDPRERGRLLSKLADELESQIDLVSSIEALDNGKTLALARGDVTIAINCLRDAAAYADKVNGRTINTGDGYMNFTTLEPIGVCGQIIPWNFPIMMLAWKIAPALAMGNVCILKPAAVTPLNALYFASLCKKVGIPAGVVNIVPGPGRTVGAALTNDPRIRKLAFTGSTEVGKSVAVDSSESNLKKITLELGGKSAHLVFDDANIKKTLPNLVNGIFKNAGQICSSGSRIYVQEGIYDELLAAFKAYLETEIKVGNPFDKANFQGAITNRQQFDTIMNYIDIGKKEGAKILTGGEKVGDKGYFIRPTVFYDVNEDMRIVKEEIFGPVVTVAKFKTLEEGVEMANSSEFGLGSGIETESLSTGLKVAKMLKAGTVWINTYNDFDSRVPFGGVKQSGYGREMGEEVYHAYTEVKAVRIKL fold5_WT_idx001571 test +nadh N[C@@H](CC1(C(=O)O)C=CC(O)C=C1)C(=O)[O-] MLLHFSPAKPLISPPNLRRNSPTFLISPPRSLRIRAIDAAQIFDYETQLKSEYRKSSALKIAVLGFGNFGQFLSKTLIRHGHDLITHSRSDYSDAANSIGARFFDNPHDLCEQHPDVVLLCTSILSTESVLRSFPFQRLRRSTLFVDVLSVKEFPKALFIKYLPKEFDILCTHPMFGPESGKHSWSGLPFVYDKVRIGDAASRQERCEKFLRIFENEGCKMVEMSCEKHDYYAAGSQFVTHTMGRVLEKYGVESSPINTKGYETLLDLVENTSSDSFELFYGLFMYNPNALEQLERLDMAFESVKKELFGRLHQQYRKQMFGGEVQSPKKTEQKLLNDGGVVPMNDISSSSSSSSSSS fold5_WT_idx001645 test +3-hydroxypyruvate O=C(O)C(=O)CC1(C(=O)O)C=CC(O)C=C1 MLLHFSPAKPLISPPNLRRNSPTFLISPPRSLRIRAIDAAQIFDYETQLKSEYRKSSALKIAVLGFGNFGQFLSKTLIRHGHDLITHSRSDYSDAANSIGARFFDNPHDLCEQHPDVVLLCTSILSTESVLRSFPFQRLRRSTLFVDVLSVKEFPKALFIKYLPKEFDILCTHPMFGPESGKHSWSGLPFVYDKVRIGDAASRQERCEKFLRIFENEGCKMVEMSCEKHDYYAAGSQFVTHTMGRVLEKYGVESSPINTKGYETLLDLVENTSSDSFELFYGLFMYNPNALEQLERLDMAFESVKKELFGRLHQQYRKQMFGGEVQSPKKTEQKLLNDGGVVPMNDISSSSSSSSSSS fold5_WT_idx001646 test +pyruvate N[C@@H](CS)C(=O)O QKVLGRIQAQVLRSRATNALANVVRHEATSSRTAAKPAATSKEFRERQVRFNIKNEQTEGRPLYLDAQATTPMDPRVLDAMLPYLTNFYGNPHSRTHAYGWETESAVEKAREQVATLIGADPKEIIFTSGATESNNIAVKGVARFYGTKKRHVITTQTEHKCVLDSCRALENEGFKVTYLPVLANGLIDLQQLEETITSETSLVSIMTVNNEIGVRQPVDEIGKLCRSRRVFFHTDAAQAVGKVPLDVNAMNIDLMSISGHKIYGPKGVGALYVRRRPRVRLEPIQSGGGQERGLRSGTVPAPLAVGLGAAAELSLREMDYDKKWVDFLSNRLLDRISSALPHVIRNGDAKATYNGCLNLSFAYVEGESLLMALKDVALSSGSACTSASLEPSYVLRAIGTDEDLAHSSIRFGIGRFTTVEEVDYTADKCIKHVERLREMSPLWEMVQEGIDLKTIQWSQH fold5_MD_idx001665 test +pyruvate N[C@@H](CS)C(=O)O STRRQAITLYRNLLRESEKLPSYNFRMYAARKIRDTFRANRSTRDFAEIDRQMAEGQQNLELIRRQVIIGHLYSADKLVIENKKTLKPSDD fold5_MD_idx001667 test +nad+ CSCC[C@H](N)C(=O)O ADDKNPLEECFREDDYEEFLEIAKNGLKKTSNPKHIVYPVKPSEQLYEESLRDQLPTSMHRYPSMIQKIFFAGEYTANAHGWIDSTIK fold5_WT_idx001813 test +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MTALSRTPVFDAADTAALLDYPALLATLARTVADYAAGEIVSPERLVVPLQAGGVMLSMPSSAHDLAIHKLVNVCPGNAARGLPTILGQVIACDATTGEMRFVLDGPTVTGRRTAAVTALGVQALHGTPREILLIGTGKQAANHAEAFTALFPDARLHVRGSRAASAAEFCAAHRAHAPQLMPLDGDAIPDAIDVVVTLTTSRTPVYRDAAREGRLVVGVGAFTADAAEIAADTVRRSRLVVDDPAGARHEAGDLIVANVDWQQVASLADVLNGTFARGGPMLFKTVGCAAWDLAACRTARDALAAREQR fold5_WT_idx001901 test +l-malate O=N[O-] MAEQMQISRRTILAGAALAGALAPVLATTSAWGQGAVRKATAAEIAALPRQKVELVDPPFVHAHSQVAEGGPKVVEFTMVIEEKKIVIDDAGTEVHAMAFNGTVPGPLMVVHQDDYLELTLINPETNTLMHNIDFHAATGALGGGGLTEINPGEKTILRFKATKPGVFVYHCAPPGMVPWHVVSGMNGAIMVLPREGLHDGKGKALTYDKIYYVGEQDFYVPRDENGKYKKYEAPGDAYEDTVKVMRTLTPTHVVFNGAVGALTGDKAMTAAVGEKVLIVHSQANRDTRPHLIGGHGDYVWATGKFNTPPDVDQETWFIPGGAAGAAFYTFQQPGIYAYVNHNLIEAFELGAAAHFKVTGEWNDDLMTSVLAPSGT fold5_WT_idx001975 test +l-malate O=N[O-] MMKKMTGKTFALSALVAASFMAAGAMASDKTEPRNEVYKDKFKNQYNSWHDTAKSEELVDALEQDPNMVILWAGYAFAKDYKAPRGHMYAVTDVRNTLRTGAPKNAEDGPLPMACWSCKSPDVPRLIEEQGEDGYFKGKWAKGGPEVTNTIGCSDCHEKGSPKLRISRPYVDRALDAIGTPFSKASKQDKESMVCAQCHVEYYFEKKEDKKGFVKFPWDMGVTVDQMEVYYDGIEFSDWTHALSKTPMLKAQHPEYETWKMGIHGKNNVSCVDCHMPKVTSPEGKKFTDHKVGNPFDRFEETCATCHSQTKEFLVGVTNERKAKVKEMKLKAEEQLVKAHFEAAKAWELGATEAEMKPILTDIRHAQWRWDLAIASHGVAAHAPEEALRVLGTSVNKAADARVKLAQLLAKKGLTDPVAIPDISTKAKAQAVLGMDMEKMNAEKEAFKKDMLPKWDAEAKKREATYK fold5_WT_idx001978 test +l-malate N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSRKIVVVGGVAGGASVAARLRRLSEEDEIIMVERGEYISFANCGLPYYIGGVITERQKLLVQTVERMSKRFNLDIRVLSEVVKINKEEKTITIKNVTTNETYNEAYDVLILSPGAKPIVPSIPGIEEAKALFTLRNVPDTDRIKAYIDEKKPRHATVIGGGFIGVEMVENLRERGIEVTLVEMANQVMPPIDYEMAAYVHEHMKNHDVELVFEDGVDALEENGAVVRLKSGSVIQTDMLILAIGVQPESSLAKGAGLALGVRGTIKVNEKFQTSDPHIYAIGDAIEVKDFVTETETMIPLAWPANRQGRMLADIIHGHTDSLYKGTLGTSVAKVFDLTVATTGLNEKILKRLNIPYEVVHVQANSHAGYYPNATPVLIKLIFNKDSGKIYGAQTLGRDGVDKRMDVIATAIKANLTVLDLPDLELSYAPPYSSAKDPVNMVGYAASNIVDGFVDTVQWHEIDRIVENGGYLIDVREPNELKQGMIKGSINIPLDELRDRLEEVPVDKDIYITCQLGMRGYVAARMLMEKGYKVKNVDGGFKLYGTVLPERIVY fold5_WT_idx001982 test +l-malate CN(C)c1ccc(N=Nc2ccc(S(=O)(=O)N[C@@H](CC[S@@](C)=O)C(=O)O)cc2)cc1 MASSTRLTIIQSSFVSARTRLNYVSKTNHSGFACRSLSKPRNLSLSVYSMGSSSSSPKPDNVQEAEKNEFASLSENEWKKRLTPEQYYITRQKGTERAFTGEYWNSKTPGVYNCVCCDTPLFDSSTKFDSGTGWPSYYQPIGNNVKTKLDLSIIFMPRQEVVCAVCNAHLGHVFDDGPRPTGKRYCLNSAALKLNALEKTRD fold5_WT_idx002008 test +l-malate N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MSGGSARSLGKGSAPPGPVPEGLIRVYSMRFCPFAQRTLLVLNAKGIRHQVININLKNKPEWFFQKNPSGLVPVLENSQGQLIYESAITCEYLDEAYPGKKLLPDDPYEKACQKMVFELSSKVPPLLIRFIRRENEADCSGLKEELRKEFSKLEEVLTKKKTTYFGGSSLSMIDYLIWPWFERLEALELNECIDHTPKLKLWMAAMMKDPAVSALHIEPRDLRAFNDLYLQNSPEACDYGL fold5_WT_idx002015 test +isocitrate CCCCCCCc1cc(=O)c2ccccc2n1O MTENLQDMFESSYRGEAPEQLAARPPWSIGQPQPEILKLIEQGKVHGDVLDAGCGEAATALYLAERGHTAVGLDAAPTAIQLAKGYAAERGLTNVTFDVADISNFTGYDGRFGTIIDSTLFHSMPVELREGYQQSIVRAAAPGANYIVLVFDKAAFPPDIDGPHPVSEPELREIVSKYWTVDDISPARLYANGDGFQDGGAQRFAEFREESNGWVSMAGWLLQAHRD fold5_WT_idx002075 test +isocitrate C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MGSATNTPQINSDEEENFLFAMQLASASVLPMVLKSAIELDLLELIKKSGAGAFVSPVDLAAQLPTTNPDAHVMLDRILRLLTSYAILECRLKTLPDGGVERLYGLAPVCKFLTKNEDGVSMAPLTLMNQDKVLMESWYHLSDAVVDGGIPFNKAYGMTAFEYHGTDPRFNKVFNQGMSNHSTITMKKILETYTGFDGLKTVVDVGGGTGATLNMIVSKYPSIKGINFDLPHVIEDAPSYPGVEHVGGDMFVSVPKGDAIFMKWICHDWSDEHCVKFLKNCYDALPQNGKVILAECVLPEAPDTGLATKNVVHIDVIMLAHNPGGKERTEKEFQGLAKAAGFKQFNKACCAYNTWIMELLK fold5_WT_idx002096 test +isocitrate C[C@](O)(C(=O)[O-])[C@H](CC(=O)[O-])C(=O)[O-] MSLHSPGQAFRAALAKENPLQIVGAINANHALLAQRAGYQAIYLSGGGVAAGSLGLPDLGISTLDDVLTDIRRITDVCPLPLLVDADIGFGSSAFNVARTVKSIAKAGAAALHIEDQVGAARCGHRPNKAIVSKEEMVDRIRAAVDARTDPNFVIMARTDALAVEGLEAALDRAQAYVDAGADMLFPEAITELSMYRRFADVAQVPILANITEFGATPLFTTDELRSAHVAMALYPLSAFRAMNRAAEKVYTVLRQEGTQKNVIDIMQTRNELYESINYYQFEEKLDALYRNKKS fold5_MD_idx002100 test +2-oxoglutarate N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSESTPEVSSSYPPPAHFAEHANARAELYREAEEDRLAFWAKQANRLSWTTPFTEVLDWSGAPFAKWFVGGELNVAYNCVDRHVEAGHGDRVAIHWEGEPVGDRRTLTYSDLLAEVSKAANALTDLGLVAGDRVAIYLPLIPEAVIAMLACARLGIMHSVVFGGFTAAALQARIVDAQAKLLITADGQFRRGKPSPLKAAADEALAAIPDCSVEHVLVVRRTGIEMAWSEGRDLWWHHVVGSASPAHTPEPFDSEHPLFLLYTSGTTGKPKGIMHTSGGYLTQCCYTMRTIFDVKPDSDVFWCTADIGWVTGHTYGVYGPLCNGVTEVLYEGTPDTPDRHRHFQIIEKYGVTIYYTAPTLIRMFMKWGREIPDSHDLSSLRLLGSVGEPINPEAWRWYRDVIGGGRTPLVDTWWQTETGSAMISPLPGIAAAKPGSAMTPLPGISAKIVDDHGDPLPPHTEGAQHVTGYLVLDQPWPSMLRGIWGDPARYWHSYWSKFSDKGYYFAGDGARIDPDGAIWVLGRIDDVMNVSGHRISTAEVESALVAHSGVAEAAVVGVTDETTTQAICAFVVLRANYAPHDRTAEELRTEVARVISPIARPRDVHVVPELPKTRSGKIMRRLLRDVAENRELGDTSTLLDPTVFDAIRAAK fold5_WT_idx002182 test +isocitrate O=C(O)CC(=O)C(=O)O MTAAKPNPYAAKPGDYLSNVNNFQLIDSTLREGEQFANAFFDTEKKIEIARALDDFGVDYIELTSPVASEQSRKDCEAICKLGLKAKILTHIRCHMDDAKVAVETGVDGVDVVIGTSKFLRQYSHGKDMNYIAKSAVEVIEFVKSKGIEIRFSSEDSFRSDLVDLLNIYKTVDKIGVNRVGIADTVGCANPRQVYELIRTLKSVVSCDIECHFHNDTGCAIANAYTALEGGARLIDVSVLGIGERNGITPLGGLMARMIVAAPDYVKSKYKLHKIRDIENLVADAVEVNIPFNNPITGFCAFTHKAGIHAKAILANPSTYEILDPHDFGMKRYIHFANRLTGWNAIKARVDQLNLNLTDDQIKEVTAKIKKLGDVRSLNIDDVDSIIKNFHAEVSTPQVLSAKKNKKNDSDVPELATIPAAKRTKPSA fold5_WT_idx002235 test +isocitrate O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO MSQPIFNDKQFQEALSRQWQRYGLNSAAEMTPRQWWLAVSEALAEMLRAQPFAKPVANQRHVNYISMEFLIGRLTGNNLLNLGWYQDVQDSLKAYDINLTDLLEEEIDPALGNGGLGRLAACFLDSMATVGQSATGYGLNYQYGLFRQSFVDGKQVEAPDDWHRSNYPWFRHNEALDVQVGIGGKVTKDGRWEPEFTITGQAWDLPVVGYRNGVAQPLRLWQATHAHPFDLTKFNDGDFLRAEQQGINAEKLTKVLYPNDNHTAGKKLRLMQQYFQCACSVADILRRHHLAGRKLHELADYEVIQLNDTHPTIAIPELLRVLIDEHQMSWDDAWAITSKTFAYTNHTLMPEALERWDVKLVKGLLPRHMQIINEINTRFKTLVEKTWPGDEKVWAKLAVVHDKQVHMANLCVVGGFAVNGVAALHSDLVVKDLFPEYHQLWPNKFHNVTNGITPRRWIKQCNPALAALLDKSLQKEWANDLDQLINLEKFADDAKFRQQYREIKQANKVRLAEFVKVRTGIEINPQAIFDIQIKRLHEYKRQHLNLLHILALYKEIRENPQADRVPRVFLFGAKAAPGYYLAKNIIFAINKVADVINNDPLVGDKLKVVFLPDYCVSAAEKLIPAADISEQISTAGKEASGTGNMKLALNGALTVGTLDGANVEIAEKVGEENIFIFGHTVEQVKAILAKGYDPVKWRKKDKVLDAVLKELESGKYSDGDKHAFDQMLHSIGKQGGDPYLVMADFAAYVEAQKQVDVLYRDQEAWTRAAILNTARCGMFSSDRSIRDYQARIWQAKR fold5_WT_idx002242 test +isocitrate C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MRMLSRNATFNSHGQDSSYFLGWQEYEKNPYHEVHNTNGIIQMGLAENQLCFDLLESWLAKNPEAAAFKKNGESIFAELALFQDYHGLPAFKKAMVDFMAEIRGNKVTFDPNHLVLTAGATSANETFIFCLADPGEAVLIPTPYYPGFDRDLKWRTGVEIVPIHCTSSNGFQITETALEEAYQEAEKRNLRVKGVLVTNPSNPLGTTMTRNELYLLLSFVEDKGIHLISDEIFSGTAFSSPSFISVMEVLKDRNCDENSEVWQRVHVVYSLSKDLGLPGFRVGAIYSNDDMVVAAATKMSSFGLVSSQTQHLLSAMLSDKKLTKNYIAENHKRLKQRQKKLVSGLQKSGISCLNGNAGLFCWVDMRHLLRSNTFEAEMELWKKIVYEVHLNISPGSSCHCTEPGWFRVCFANLPERTLDLAMQRLKAFVGEYYNVPEVNGGSQSSHLSHSRRQSLTKWVSRLSFDDRGPIPGR fold5_MD_idx002245 test +adenosine 2',5'-bisphosphate COc1cc(/C=C/CO)ccc1O MHITKPHAAMFSSPGMGHVIPVIELGKRLSANNGFHVTVFVLETDAASAQSKFLNSTGVDIVKLPSPDIYGLVDPDDHVVTKIGVIMRAAVPALRSKIAAMHQKPTALIVDLFGTDALCLAKEFNMLSYVFIPTNARFLGVSIYYPNLDKDIKEEHTVQRNPLAIPGCEPVRFEDTLDAYLVPDEPVYRDFVRHGLAYPKADGILVNTWEEMEPKSLKSLLNPKLLGRVARVPVYPIGPLCRPIQSSETDHPVLDWLNEQPNESVLYISFGSGGCLSAKQLTELAWGLEQSQQRFVWVVRPPVDGSCCSEYVSANGGGTEDNTPEYLPEGFVSRTSDRGFVVPSWAPQAEILSHRAVGGFLTHCGWSSTLESVVGGVPMIAWPLFAEQNMNAALLSDELGIAVRLDDPKEDISRWKIEALVRKVMTEKEGEAMRRKVKKLRDSAEMSLSIDGGGLAHESLCRVTKECQRFLERVVDLSRGA fold5_WT_idx002247 test +l-malate O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MHITKPHAAMFSSPGMGHVIPVIELGKRLSANNGFHVTVFVLETDAASAQSKFLNSTGVDIVKLPSPDIYGLVDPDDHVVTKIGVIMRAAVPALRSKIAAMHQKPTALIVDLFGTDALCLAKEFNMLSYVFIPTNARFLGVSIYYPNLDKDIKEEHTVQRNPLAIPGCEPVRFEDTLDAYLVPDEPVYRDFVRHGLAYPKADGILVNTWEEMEPKSLKSLLNPKLLGRVARVPVYPIGPLCRPIQSSETDHPVLDWLNEQPNESVLYISFGSGGCLSAKQLTELAWGLEQSQQRFVWVVRPPVDGSCCSEYVSANGGGTEDNTPEYLPEGFVSRTSDRGFVVPSWAPQAEILSHRAVGGFLTHCGWSSTLESVVGGVPMIAWPLFAEQNMNAALLSDELGIAVRLDDPKEDISRWKIEALVRKVMTEKEGEAMRRKVKKLRDSAEMSLSIDGGGLAHESLCRVTKECQRFLERVVDLSRGA fold5_WT_idx002248 test +testosterone C[S+](CCCN)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MEPGPDGPAASGPAAIREGWFRETCSLWPGQALSLQVEQLLHHRRSRYQDILVFRSKTYGNVLVLDGVIQCTERDEFSYQEMIANLPLCSHPNPRKVLIIGGGDGGVLREVVKHPSVESVVQCEIDEDVIQVSKKFLPGMAIGYSSSKLTLHVGDGFEFMKQNQDAFDVIITDSSDPMGPAESLFKESYYQLMKTALKEDGVLCCQGECQWLHLDLIKEMRQFCQSLFPVVAYAYCTIPTYPSGQIGFMLCSKNPSTNFQEPVQPLTQQQVAQMQLKYYNSDVHRAAFVLPEFARKALNDVS fold5_WT_idx002343 test +2-dehydropantoate NCCCCN MAESNKEAIDSARSNVFKESESLEGTCAKIGGYDFNNGIDHSKLLKSMVSTGFQASNLGDAMIITNQMLEWRLSHDEVPEHCSEEEKKNRESVKCKIFLGFTSNLISSGVRETICYLAQHRMVDVLVTTTGGIEEDFIKCLASTYKGKFSLPGADLRSKGLNRIGNLIVPNDNYIKFEDWIIPIFDQMLIEQKTQNVLWTPSRMIARLGKEINNETSYLYWAYKNNIPVFCPSITDGSIGDMLYFHSVSNPGPGLVVDIVQDVIAMDNEAVHASPQKTGIIILGGGLPKHHICNANMMRNGADFAVFINTAQEYDGSDSGARPDEAVSWGKISSTGKAVKVHCDATIAFPLLVAETFAVKKEKASKVNGF fold5_WT_idx002418 test +nadph C=C(OP(=O)(O)O)C(=O)O MNYQNDDLRIKEIKELLPPVALLEKFPATENAANTVAHARKAIHKILKGNDDRLLVVIGPCSIHDPVAAKEYATRLLALREELKDELEIVMRVYFEKPRTTVGWKGLINDPHMDNSFQINDGLRIARKLLLDINDSGLPAAGEFLDMITPQYLADLMSWGAIGARTTESQVHRELASGLSCPVGFKNGTDGTIKVAIDAINAAGAPHCFLSVTKWGHSAIVNTSGNGDCHIILRGGKEPNYSAKHVAEVKEGLNKAGLPAQVMIDFSHANSSKQFKKQMDVCADVCQQIAGGEKAIIGVMVESHLVEGNQSLESGEPLAYGKSITDACIGWEDTDALLRQLANAVKARRG fold5_WT_idx002457 test +glycolate CC(=O)C(=O)[O-] MHVATSVIEDQPLRATPAEGETLYEFSQSPLLERQSRQESNARSYPRRIPLALKKARGLLVEDVEGRTFIDCLAGAGTLALGHNHPVVIEAIRQVLADELPLHTLDLTTPVKDQFVQDLFGLLPPALAAEAKIQFCGPTGTDAVEAALKLVRTATGRSTILSFQGGYHGMSQGALGLMGNLGPKKPLGAVLSTGVQFLPYPYDYRCPFGLGGEAGVKANLHYLENLLNDPEGGVQLPAAVIVEVVQGEGGVVPADLDWLRGLRRITEQAGVALIVDEIQSGFARTGRMFAFEHAGIVPDVVVLSKAIGGSLPLAVVVYREWLDKWQPGAHAGTFRGNQMAMAAGSAVMRYLKEHDLAAHAAAMGERLAEHLRILQRDYPQLGDIRGRGLMLGVEIVDPQGEADALGHPPTDGALASRVQRECLRRGLILELGGRHGSVVRFLPPLIIGAEQIDEVARRFARALGAALAG fold5_WT_idx002516 test +2-deoxy-d-glucose N[C@H](COP(=O)(O)O)Cc1cnc[nH]1 MNPLDLIAKRAYPYETEKRDKTYLALNENPFPFPEDLVDEVFRRLNSDALRIYYDSPDEELIEKILSYLDTDFLSKNNVSVGNGADEIIYVMMLMFDRSVFFPPTYSCYRIFAKAVGAKFLEVPLTKDLRIPEVNVGEGDVVFIPNPNNPTGHVFEREEIERILKTGAFVALDEAYYEFHGESYVDFLKKYENLAVIRTFSKAFSLAAQRVGYVVASEKFIDAYNRVRLPFNVSYVSQMFAKVALDHREIFEERTKFIVEERERMKSALREMGYRITDSRGNFVFVFMEKEEKERLLEHLRTKNVAVRSFREGVRITIGKREENDMILRELEVFK fold5_WT_idx002551 test +d-galactose Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MQSQDSCYGVAFRSIITNDEALFKKTIHFYHTLGFATVKDFNKFKHGENSLLSSGTSQDSLREVWLESFKLSEVDASGFRIPQQEATNKAQSQGALLKIRLVMSAPIDETFDTNETATITYFSTDLNKIVEKFPKQAEKLSDTLVFLKDPMGNNITFSGLANATDSAPTSKDAFLEATSEDEIISRASSDASDLLRQTLGSSQKKKKIAVMTSGGDSPGMNAAVRAVVRTGIHFGCDVFAVYEGYEGLLRGGKYLKKMAWEDVRGWLSEGGTLIGTARSMEFRKREGRRQAAGNLISQGIDALVVCGGDGSLTGADLFRHEWPSLVDELVAEGRFTKEEVAPYKNLSIVGLVGSIDNDMSGTDSTIGAYSALERICEMVDYIDATAKSHSRAFVVEVMGRHCGWLALMAGIATGADYIFIPERAVPHGKWQDELKEVCQRHRSKGRRNNTIIVAEGALDDQLNPVTANDVKDALIELGLDTKVTILGHVQRGGTAVAHDRWLATLQGVDAVKAVLEFTPETPSPLIGILENKIIRMPLVESVKLTKSVATAIENKDFDKAISLRDTEFIELYENFLSTTVKDDGSELLPVSDRLNIGIVHVGAPSAALNAATRAATLYCLSHGHKPYAIMNGFSGLIQTGEVKELSWIDVENWHNLGGSEIGTNRSVASEDLGTIAYYFQKNKLDGLIILGGFEGFRSLKQLRDGRTQHPIFNIPMCLIPATVSNNVPGTEYSLGVDTCLNALVNYTDDIKQSASATRRRVFVCEVQGGHSGYIASFTGLITGAVSVYTPEKKIDLASIREDITLLKENFRHDKGENRNGKLLVRNEQASSVYSTQLLADIISEASKGKFGVRTAIPGHVQQGGVPSSKDRVTASRFAVKCIKFIEQWNKKNEASPNTDAKVLRFKFDTHGEKVPTVEHEDDSAAVICVNGSHVSFKPIANLWENETNVELRKGFEVHWAEYNKIGDILSGRLKLRAEVAALAAENK fold5_WT_idx002575 test +d-galactose Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MKIVIAPDSYKESLSASEVAQAIEKGFREIFPDAQYVSVPVADGGEGTVEAMIAATQGAERHAWVTGPLGEKVNASWGISGDGKTAFIEMAAASGLELVPAEKRDPLVTTSRGTGELILQALESGATNIIIGIGGSATNDGGAGMVQALGAKLCDANGNEIGFGGGSLNTLNDIDISGLDPRLKDCVIRVACDVTNPLVGDNGASRIFGPQKGASEAMIVELDNNLSHYAEVIKKALHVDVKDVPGAGAAGGMGAALMAFLGAELKSGIEIVTTALNLEEHIHDCTLVITGEGRIDSQSIHGKVPIGVANVAKKYHKPVIGIAGSLTDDVGVVHQHGIDAVFSVLTSIGTLDEAFRGAYDNICRASRNIAATLAIGMRNAG fold5_WT_idx002601 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MKFAVSSKGDQVSDTLKSKIQAYLLDFDMELDENEPEIVISVGGDGTLLYAFHRYSDRLDKTAFVGVHTGHLGFYADWVPHEIEKLVLAIAKTPYHTVEYPLLEVIVTYHENEREERYLALNECTIKSIEGSLVADVEIKGQLFETFRGDGLCLSTPSGSTAYNKALGGAIIHPSIRAIQLAEMASINNRVFRTVGSPLLLPSHHDCMIKPRNEVDFQVTIDHLTLLHKDVKSIRCQVASEKVRFARFRPFPFWKRVQDSFIGKGE fold5_WT_idx002636 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MNNHFKCIGIVGHPRHPTALTTHEMLYRWLCTKGYEVIVEQQIAHELQLKNVKTGTLAEIGQLADLAVVVGGDGNMLGAARTLARYDIKVIGINRGNLGFLTDLDPDNAQQQLADVLEGHYISEKRFLLEAQVCQQDCQKRISTAINEVVLHPGKVAHMIEFEVYIDEIFAFSQRSDGLIISTPTGSTAYSLSAGGPILTPSLDAITLVPMFPHTLSARPLVINSSSTIRLRFSHRRNDLEISCDSQIALPIQEGEDVLIRRCDYHLNLIHPKDYSYFNTLSTKLGWSKKLF fold5_WT_idx002638 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSLKEKTQSLFANAFGYPATHTIQAPGRVNLIGEHTDYNDGFVLPCAIDYQTVISCAPRDDRKVRVMAADYENQLDEFSLDAPIVAHENYQWANYVRGVVKHLQLRNNSFGGVDMVISGNVPQGAGLSSSASLEVAVGTVLQQLYHLPLDGAQIALNGQEAENQFVGCNCGIMDQLISALGKKDHALLIDCRSLGTKAVSMPKGVAVVIINSNFKRTLVGSEYNTRREQCETGARFFQQPALRDVTIEEFNAVAHELDPIVAKRVRHILTENARTVEAASALEQGDLKRMGELMAESHASMRDDFEITVPQIDTLVEIVKAVIGDKGGVRMTGGGFGGCIVALIPEELVPAVQQAVAEQYEAKTGIKETFYVCKPSQGAGQC fold5_WT_idx002683 test +syringaldazine Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSDVAIVKEGWLHKRGEYIKTWRPRYFLLKNDGTFIGYKERPQDVDQREAPLNNFSVAQCQLMKTERPRPNTFIIRCLQWTTVIERTFHVETPEEREEWTTAIQTVADGLKKQEEEEMDFRSGSPSDNSGAEEMEVSLAKPKHRVTMNEFEYLKLLGKGTFGKVILVKEKATGRYYAMKILKKEVIVAKDEVAHTLTENRVLQNSRHPFLTALKYSFQTHDRLCFVMEYANGGELFFHLSRERVFSEDRARFYGAEIVSALDYLHSEKNVVYRDLKLENLMLDKDGHIKITDFGLCKEGIKDGATMKTFCGTPEYLAPEVLEDNDYGRAVDWWGLGVVMYEMMCGRLPFYNQDHEKLFELILMEEIRFPRTLGPEAKSLLSGLLKKDPKQRLGGGSEDAKEIMQHRFFAGIVWQHVYEKKLSPPFKPQVTSETDTRYFDEEFTAQMITITPPDQDDSMECVDSERRPHFPQFSYSASGTA fold5_WT_idx002707 test +syringaldazine Cc1[nH]c(=N)[nH]c(=N)c1OCCCOc1cc(Cl)c(Cl)cc1Cl MQSTANYLWHTDDLLGQGATASVYKARNKKSGELVAVKVFNTTSYLRPREVQVREFEVLRKLNHQNIVKLFAVEETGGSRQKVLVMEYCSSGSLLSVLESPENAFGLPEDEFLVVLRCVVAGMNHLRENGIVHRDIKPGNIMRLVGEEGQSIYKLTDFGAARELDDDEKFVSVYGTEEYLHPDMYERAVLRKPQQKAFGVTVDLWSIGVTLYHAATGSLPFIPFGGPRRNKEIMYRITTEKPAGAIAGAQRRENGPLEWSYTLPITCQLSLGLQSQLVPILANILEVEQAKCWGFDQFFAETSDILQRVVVHVFSLSQAVLHHIYIHAHNTIAIFQEAVHKQTSVAPRHQEYLFEGHLCVLEPSVSAQHIAHTTASSPLTLFSTAIPKGLAFRDPALDVPKFVPKVDLQADYNTAKGVLGAGYQALRLARALLDGQELMFRGLHWVMEVLQATCRRTLEVARTSLLYLSSSLGTERFSSVAGTPEIQELKAAAELRSRLRTLAEVLSRCSQNITETQESLSSLNRELVKSRDQVHEDRSIQQIQCCLDKMNFIYKQFKKSRMRPGLGYNEEQIHKLDKVNFSHLAKRLLQVFQEECVQKYQASLVTHGKRMRVVHETRNHLRLVGCSVAACNTEAQGVQESLSKLLEELSHQLLQDRAKGAQASPPPIAPYPSPTRKDLLLHMQELCEGMKLLASDLLDNNRIIERLNRVPAPPDV fold5_WT_idx002711 test +syringaldazine Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MLIAIEGVDGAGKRTLVEKLSGAFRAAGRSVATLAFPRYGQSVAADIAAEALHGEHGDLASSVYAMATLFALDRAGAVHTIQGLCRGYDVVILDRYVASNAAYSAARLHENAAGKAAAWVQRIEFARLGLPKPDWQVLLAVSAELAGERSRGRAQRDPGRARDNYERDAELQQRTGAVYAELAAQGWGGRWLVVGADVDPGRLAATLAPPDVPS fold5_WT_idx002796 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MRGLLVGRMQPFHRGHLQVIKSILEEVDELIICIGSAQLSHSIRDPFTAGERVMMLTKALSENGIPASRYYIIPVQDIECNALWVGHIKMLTPPFDRVYSGNPLVQRLFSEDGYEVTAPPLFYRDRYSGTEVRRRMLDDGDWRSLLPESVVEVIDEINGVERIKHLAKKEVSELGGIS fold5_WT_idx002800 test +syringaldazine CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS MIYGIGLDITELKRIASMAGRQKRFAERILTRSELDQYYELSEKRKNEFLAGRFAAKEAFSKAFGTGIGRQLSFQDIEIRKDQNGKPYIICTKLSQAAVHVSITHTKEYAAAQVVIERLSS fold5_WT_idx002882 test +cu2+ O=S([O-])(O)=S MSQSISSSTKAEEVVSVDVSQAKTLLQSGHQYLDVRTQDEFRRGHCEAAKIVNIPYMLNTPQGRVKNQEFLEQVSSLLNPADDILVGCQSGARSLKATTELVAAGYKKVRNVGGGYLAWVDHSFPINTEEEEPSAN fold5_WT_idx002897 test +syringaldazine CCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1 MKIVPPKPFFFEAGERAVLLLHGFTGNSADVRMLGRFLESKGYTCHAPIYKGHGVPPEELVHTGPDDWWQDVMNGYEFLKNKGYEKIAVAGLSLGGVFSLKLGYTVPIEGIVTMCAPMYIKSEETMYEGVLEYAREYKKREGKSEEQIEQEMEKFKQTPMKTLKALQELIADVRDHLDLIYAPTFVVQARHDEMINPDSANIIYNEIESPVKQIKWYEQSGHVITLDQEKDQLHEDIYAFLESLDW fold5_WT_idx002933 test +dopamine O=C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H]1O MAAPAPRLISVFSSPQELGASLAQLVVQQAACCLADAGARFTLGLSGGSLVSMLARELPAAAAPAGPASLARWTLGFCDERLVPFEHAESTYGLYRTHLLSKLPIFDSQVITINPALPVEEAAEDYAKKLRQAFQGDSIPVFDLLILGVGPDGHTCSLFPDHPLLQEREKIVAPISDSPKPPPQRVTLTLPVLNAARTVIYVATGEGKAAILKRILEDKEENPLPAALVQPSAGKLCWFLDEAAARLLTVPFEKHSTL fold5_WT_idx002973 test +h2o2 O=C([O-])COP(=O)([O-])[O-] MNKFEDIRGVAFDLDGTLVDSAPGLAAAVDMALYALELPVAGEERVITWIGNGADVLMERALTWARQERATQRKTMGKPPVDDDIPAEEQVRILRKLFDRYYGEVAEEGTFLFPHVADTLGALQAKGLPLGLVTNKPTPFVAPLLEALDIAKYFSVVIGGDDVQNKKPHPDPLLLVAERMGIAPQQMLFVGDSRNDIQAAKAAGCPSVGLTYGYNYGEAIDLSQPDVIYQSINDLLPALGLPHSENQESKND fold5_WT_idx003058 test +h2o2 N[C@@H](CO)C(=O)O MPNITWCDLPEDVSLWPGLPLSLSGDEVMPLDYHAGRSGWLLYGRGLDKQRLTQYQSKLGAAMVIVAAWCVEDYQVIRLAGSLTARATRLAHEAQLDVAPLGKIPHLRTPGLLVMDMDSTAIQIECIDEIAKLAGTGEMVAEVTERAMRGELDFTASLRSRVATLKGADANILQQVRENLPLMPGLTQLVLKLETLGWKVAIASGGFTFFAEYLRDKLRLTAVVANELEIMDGKFTGNVIGDIVDAQYKAKTLTRLAQEYEIPLAQTVAIGDGANDLPMIKAAGLGIAYHAKPKVNEKAEVTIRHADLMGVFCILSGSLNQK fold5_WT_idx003087 test +h2o2 CCCCCCCCCCCCCCCCOCC(O)COP(=O)([O-])OCC[N+](C)(C)C MKGKLLKGVLSLGVGLGALYSGTSAQAEASTNQNDTLKVMTHNVYMLSTNLYPNWGQTERADLIGAADYIKNQDVVILNEVFDNSASDRLLGNLKKEYPNQTAVLGRSSGSEWDKTLGNYSSSTPEDGGVAIVSKWPIAEKIQYVFAKGCGPDNLSNKGFVYTKIKKNDRFVHVIGTHLQAEDSMCGKTSPASVRTNQLKEIQDFIKNKNIPNNEYVLIGGDMNVNKINAENNNDSEYASMFKTLNASVPSYTGHTATWDATTNSIAKYNFPDSPAEYLDYIIASKDHANPSYIENKVLQPKSPQWTVTSWFQKYTYNDYSDDYPVEATISMK fold5_WT_idx003131 test +h2o2 CCCCCCCCCCCCCCCCOCC(O)COP(=O)([O-])OCC[N+](C)(C)C MKGKLLKGVLSFGIGLGVLYGGSSVQADTSTDQNNTLKVMTHNVYMLSTNLYPNWGQSQRADLIGAADYIKNQDVVILNEVFDNSASDRLLGNLKKEYPNQTAVLGRSNGNEWDKTLGSYSSSTPEDGGVAIVSKWPIVEKIQYVFAKGCGPDNLSNKGFVYTKIKKNDRFVHVIGTHLQAEDSMCGKTSPASVRTNQLKEIQDFIKNKNIPNDEYVLFGGDMNVNKINAENNSDSEYASMFKTLHASIPSYTGHTATWDATTNSIAKYNFPDSPAEYLDYIIASKDHANPSFIENKVLQPKSPQWTVTSWLKKYTYDDYSDHYPVAATISMK fold5_WT_idx003132 test +h2o2 CCCCCCCCCCCCCCCCOCC(O)COP(=O)([O-])OCC[N+](C)(C)C MKGKLLKGVLSLGVGLGALYSGTSAQAEASTNQNDTLKVMTHNVYMLSTNLYPNWGQTERADLFGAADYIKNQDVVILNEVFDNSASDRLLGNLKKEYPNQTAVLGRSSGSEWDKTLGNYSSSTPEDGGVAIVSKWPIAEKIQYVFAKGCGPDNLSNKGFVYTKIKKNDRFVHVIGTHLQAEDSMCGKTSPASVRTNQLKEIQDFIKNKNIPNNEYVLIGGDMNVNKINAENNNDSEYASMFKTLNASVPSYTGHTATWDATTNSIAKYNFPDSLAEYLDYIIASKDHANPSYIENKVLQPKSPQWTVTSWFKNIRIMITLIIIQVEATISMK fold5_WT_idx003133 test +l-cysteine OC1OC[C@@H](O[C@@H]2OC[C@@H](O[C@@H]3OC[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O MMTRTAILTALAALLPTATWAQDNQTYANYSSQSQPDLFPRTVATIDLSFPDCENGPLSTNLVCNTSADPWARAEALVSLFTLEELINNTQNTAPGVPRLGLPQYQVWNEALHGLDRANFSDSGEYSWATSFPMPILSMASFNRTLINQIASIIATQARAFNNAGRYGLDSYAPNINGFRSPLWGRGQETPGEDAFFLSSAYAYEYITGLQGGVDPEHVKIVATAKHFAGYDLENWGNVSRLGSNAIITQQDLSEYYTPQFLASARYAKTRSLMCSYNAVNGVPSCSNSFFLQTLLRESFNFVDDGYVSSDCDAVYNVFNPHGYALNQSGAAADSLLAGTDIDCGQTMPWHLNESFYERYVSRGDIEKSLTRLYANLVRLGYFDGNNSVYRNLNWNDVVTTDAWNISYEAAVEGITLLKNDGTLPLSKKVRSIALIGPWANATVQMQGNYYGTPPYLISPLEAAKASGFTVNYAFGTNISTDSTQWFAEAISAAKKSDVIIYAGGIDNTIEAEGQDRTDLKWPGNQLDLIEQLSKVGKPLVVLQMGGGQVDSSSLKANKNVNALVWGGYPGQSGGAALFDILTGKRAPAGRLVSTQYPAEYATQFPANDMNLRPNGSNPGQTYIWYTGTPVYEFGHGLFYTEFQESAAAGTNKTSTLDILDLVPTPHPGYEYIELVPFLNVTVDVKNVGHTPSPYTGLLFANTTAGPKPYPNKWLVGFDRLATIHPAKTAQVTFPVPLGAIARADENGNKVIFPGEYELALNNERSVVVSFSLTGNAATLENWPVWEQAVPGVLQQ fold5_WT_idx003296 test +l-tryptophan N[C@@H](CCSC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O)C(=O)O MNTGEMKINWVSRYMPLLNKIAEEYSREKPLSGFTVGMSIHLEAKTAYLAITLSKLGAKVVITGSNPLSTQDDVAEALRSKGITVYARRTHDESIYRENLMKVLDERPDFIIDDGGDLTVISHTEREEVLENLKGVSEETTTGVRRLKALEETGKLRVPVIAVNDSKMKYLFDNRYGTGQSTWDAIMRNTNLLVAGKNVVVAGYGWCGRGIALRAAGLGARVIVTEVDPVKAVEAIMDGFTVMPMKEAVKIADFVITASGNTDVLSKEDILSLKDGAVLANAGHFNVEIPVRVLEEIAVEKFEARPNVTGYTLENGKTVFLLAEGRLVNLAAGDGHPVEIMDLSFALQIFAVLYLLENHRKMSPKVYMLPDEIDERVARMKLDSLGVKIDELTEKQRRYLRSWQ fold5_WT_idx003347 test +fad Cc1onc(-c2ccccc2)c1C(O)=N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O MKVKYALLSAGALQLLVVGCGSSHHETHYGYATLSYADYWAGELGQSRDVLLAGNAEADRAGDLDAGMFDAVSRATHGHGAFRQQFQYAVEVLGEKVLSKQETEDSRGRKKWEYETDPSVTKMVRASASFQDLGEDGEIKFEAVEGAVALADRASSFMVDSEEYKITNVKVHGMKFVPVAVPHELKGIAKEKFHFVEDSRVTENTNGLKTMLTEDSFSARKVSSMESPHDLVVDTVGTGYHSRFGSDAEASVMLKRADGSELSHREFIDYVMNFNTVRYDYYGDDASYTNLMASYGTKHSADSWWKTGRVPRISCGINYGFDRFKGSGPGYYRLTLIANGYRDVVADVRFLPKYEGNIDIGLKGKVLTIGGADAETLMDAAVDVFADGQPKLVSDQAVSLGQNVLSADFTPGTEYTVEVRFKEFGSVRAKVVAQ fold5_WT_idx003491 test +nadph N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(O)n1 MILSDKDIIDYVTSKRIIIKPFNKDFVGPCSYDVTLGDEFIIYDDEVYDLSKELNYKRIKIKNSILVCPLNYNLTEEKINYFKEKYNVDYVVEGGVLGTTNEYIELPNDISAQYQGRSSLGRVFLTSHQTAGWIDAGFKGKITLEIVAFDKPVILYKNQRIGQLIFSKLLSPADVGYSERKTSKYAYQKSVMPSLIHLDNHKKD fold5_WT_idx003840 test +2-methylpropanal [Mg+2] MALAIRSSLRAAAMGRKAFRQAVPVRVAPAQRVRSVTTASAEITAYSVEEKGPKDSLEYRMFFKQGAKEVSCWHEIPLYAGDGHLHYICEIPKETSAKMEVATDEPRTPIKQDVKKGKLRFYPYNINWNYGMLPQTWEDPGHTDATLGAAGDNDPVDVVEIGAAAAKRGGVYKVKPVGVLAMIDDGELDWKVIAISADDPKAALCNDVEDVEKHFPGEIQKVLEWFRDYKIPDGKPANKFGYDNKCMNKEFTLNVIKETHEAYVKLKSGARANSEELSLI fold5_WT_idx003853 test +propanal Cc1ncc(COP(=O)(O)O)c(C=O)c1O MMEPSEYHEYQARGKEMVDYICQYLSTVRERQVTPNVKPGYLRAQIPSSAPEEPDSWDSIFGDIEQIIMPGVVHWQSPHMHAYYPALTSWPSLLGDMLADAINCLGFTWASSPACTELEMNIMDWLAKMLGLPDFFLHHHPSSQGGGVLQRTVSESTLIALLAARKNKILEMKAHEPNADESSLNARLVAYASDQAHSSVEKAGLISLVKIKFLPVDDNFSLRGEALQKAIEEDKQQGLVPVFVCATLGTTGVCAFDKLSELGPICAREGLWLHVDAAYAGTAFLRPELRGFLKGIEYADSFTFNPSKWMMVHFDCTGFWVKDKYKLQQTFSVNPIYLRHANSGVATDFMHWQIPLSRRFRSIKLWFVIRSFGVKNLQAHVRHGTDMAKYFESLVRSDPVFEIPAERHLGLVVFRLKGPNCLTESVLKEIAKTGQVFLIPATIQDKLIIRFTVTSQFTTKDDILRDWNLIREAANLVLSQHCTSQPSPRAKNLIPPPVTRDSKDLTNGLSLESVNEGGDDPVQVRKIFRLPGDSLETTMDPFDDCFSEEASDTTKHKLSSFLFSYLSVQNKKKTMRSLSCNSMPMSAQKSPPPDASVKHGGFFRARIFSGFPEEMMMMKKGGFKKLIKFYSVPSFPECSSQCGTLQLPCCPLQAMV fold5_WT_idx003975 test +hexanal C[C@@H](C(=O)O)C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MRRCEVNSKPISEYFGIPCENREMAKCLLTSSLSVRTKLLQTGVSLYNTSHGFHEEEVKKILEQFPGGSIDLLKKQNGIGILTLNNPNKMNAFSGVMMLQLLERVIELENWTEGKGLIIHGAKNTFCSGSDLNAVKALSTPESGVALSMFMQNTLTRFMRLPLISVALVQGWAMGGGAELTTACDFRLMTEESVIRFVHKEMGIVPSWGGTSRLVEIIGSRQALKVLSGTLKLDSKEALNIGLTDEVLQPSDETTALEQAQEWLEKFVSGPPQVIRGLKKSVCSARELYIEEALQNERDVLETLWGGPANLEAIAKKGKHTK fold5_WT_idx004023 test +feruloyl-coa N=c1nc(O)c2c([nH]1)NCC([C@H](O)[C@H](O)CO)=N2 MIFKSLKIFPFYQIYGFRFLKGMIFKKKIHLSKLNKNHDLIHIHSLTLKSIVGKNSWAQRLLQPVVLTLSMGINASLSGNMDDLSYSIDYATVYKEVFKLVENSKFENLLDLSDKISKVVLGDKCKGNWVKVIAETPKGHLLAETGLQIIRRKDGIREIDDQFFIKNLSLYTIIGINPEERVNKQNIIIDLILFKSSINLECKDDFIINTYNIEKLLKEIVKHVEESTFKTIEALALSIARISCISHNIEKIIVKVKKSCALAFAESAGVEIVRSRSCFSSNNYIKSENSIDNEAVYISLGSNLGNRIKFILDAIEKMSIKGIKVLKTSMLYESKPMYFKDQPAFYNAVCKVQTSLHPEQLLFELQLIEKELGRVKVIDKGPRCIDLDIVFYGRKIINSESLIIPHPRVLERSFVLKPLLDISGDLVHPVTGLSIASYFEKIVDHDIKPVLPFLYKNKSIDFSFRSYKAPTYIMAILNLTPDSFFDGGIHSYDSVLIDVEKFINAGATIIDIGGQSTRPGSYIIPLEEEIFRVIPAIKYLQKTYPDILISIDTFRSEVAEQAVKAGASLVNDISGGRYDPKMFNTVARLKVPICIMHMRGNFLNMDNLTDYGTDIIEQITIELEKLLNSAEKSGIPRWNIILDPGLGFSKTLHQNIELLRRFNELKSKNCFNGLPWLLGPSRKRFTGFITGDNMPKDRIWGTVAAVVASISGGCDIIRVHDVYEMYKISKMSDAIWKEIY fold5_WT_idx004042 test +nad+ O=C=O MPFHAEPLKPSDEIDMDLGHSVAAQKFKEIREVLEGNRYWARKVTSEEPEFMAEQVKGQAPNFLWIGCADSRVPEVTIMARKPGDVFVQRNVANQFKPEDDSSQALLNYAIMNVGVTHVMVVGHTGCGGCIAAFDQPLPTEENPGGTPLVRYLEPIIRLKHSLPEGSDVNDLIKENVKMAVKNVVNSPTIQGAWEQARKGEFREVFVHGWLYDLSTGNIVDLNVTQGPHPFVDDRVPRA fold5_WT_idx004104 test +prephenate O=C(O)[C@@H](CO)OP(=O)(O)O MPYIVDVYAREVLDSRGNPTVEVEVYTETGAFGRALVPSGASTGEYEAVELRDGDKDRYLGKGVLTAVNNVNEIIAPELLGFDVTEQNAIDQLLIELDGTENKGKLGANAILGVSMACARAAADFLQIPLYQYLGGFNSKTLPVPMMNIVNGGEHADNNVDIQEFMIMPVGAPNFREALRMGAQIFHSLKSVLSAKGLNTAVGDEGGFAPNLGSNEEALQTIVEAIEKAGFKPGEEVKLAMDAASSEFYNKEDGKYHLSGEGVVKTSAEMVDWYEELVSKYPIISIEDGLDENDWEGHKLLTERLGKKVQLVGDDLFVTNTKKLSEGIKNGVGNSILIKVNQIGTLTETFDAIEMAKRAGYTAVISHRSGETEDSTIADIAVATNAGQIKTGAPSRTDRVAKYNQLLRIEDQLAETAQYHGINSFYNLNK fold5_WT_idx004127 test +l-arogenate Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)c(=O)nc1O MKVLVTGGAGFIGSNFVNYMVHKYPNYTFVNVDALTYAGNLENLKPVENAPNYTFVKADITDREKMEKLVADGVDVIVNFAAESHVDRSITEPDTFVKTNIMGTQILLDIARKCNINKYVQISTDEVYGTLGETGYFTEETPLAPNSPYSASKASADLLVRAYHETYGLPVNITRCSNNYGPYHFPEKLIPLMIINALHDKELPVYGDGLNIRDWLYVEDHCAAIDLVIHKGKDGEVYNVGGNNERTNIEIVKRILKELGKSENLIRFVKDRPGHDRRYAIDATKLKTELGWQPKYDFETGIVKTIQWYLDNRDWWERIISGDYQTYYEQQYKQRLEEVQR fold5_WT_idx004169 test +rb+ N[C@@H](CC1(C(=O)O)C=CC(O)C=C1)C(=O)[O-] MQTISPAFSCDLKSVIQPNLTAKKARYSHVNGKRVSVRCSYRSESFSFPNGVGSSRADWQSSCAILASKVVSAENSSSVAVVNGHSNGSVDLSLVPSKSQHNGKPGLIQPLTITDLSPAPSHGSTLRVAYQGVPGAYSEAAAGKAYPNSEAIPCDQFDVAFQAVELWIADRAVLPVENSLGGSIHRNYDLLLRHRLHIVGEVQIPVHHCLLALPGVRTDCITRVISHPQALAQTEGSLNKLTPKAAIEAFHDTAAAAEYIAANNLHDTAAVASARAAELYGLQILADGIQDDAGNVTRFLMLARDPIIPRTDRPFKTSIVFAAQEHKGTSVLFKVLSAFAFRNISLTKIESRPHQNCPVRVVGDENVGTSKHFEYTFYVDFEASMAEARAQNALAEVQEYTSFLRVLGSYPMDMTPWSTLPSEDV fold5_WT_idx004185 test +l-dihydroorotate N[C@@H](CC(=O)O)C(=O)O MSNNIRIEEDLLGTREVPADAYYGVHTLRAIENFYISNNKISDIPEFVRGMVMVKKAAAMANKELQTIPKSVANAIIAACDEVLNNGKCMDQFPVDVYQGGAGTSVNMNTNEVLANIGLELMGHQKGEYQYLNPNDHVNKCQSTNDAYPTGFRIAVYSSLIKLVDAINQLREGFERKAVEFQDILKMGRTQLQDAVPMTLGQEFRAFSILLKEEVKNIQRTAELLLEVNLGATAIGTGLNTPKEYSPLAVKKLAEVTGFPCVPAEDLIEATSDCGAYVMVHGALKRLAVKMSKICNDLRLLSSGPRAGLNEINLPELQAGSSIMPAKVNPVVPEVVNQVCFKVIGNDTTVTMAAEAGQLQLNVMEPVIGQAMFESVHILTNACYNLLEKCINGITANKEVCEGYVYNSIGIVTYLNPFIGHHNGDIVGKICAETGKSVREVVLERGLLTEAELDDIFSVQNLMHPAYKAKRYTDESEQ fold5_WT_idx004214 test +octanoyl-coa NCCO/C=C/[C@H](N)C(=O)O MVQLSRKATCNSHGQVSSYFLGWEEYEKNPYDVTKNPQGIIQMGLAENQLCFDLLESWLAQNTDAACFKRDGQSVFRELALFQDYHGLSSFKNAFADFMSENRGNRVSFDSNNLVLTAGATSANETLMFCLADPGDAFLLPTPYYPGFDRDLKWRTGVEIVPIQSSSTNGFRITKLALEEAYEQAKKLDLNVKGILITNPSNPLGTTTTQTELNILFDFITKNKNIHLVSDEIYSGTVFNSSEFISVMEILKNNQLENTDVLNRVHIVCSLSKDLGLPGFRVGAIYSNDKDVISAATKMSSFGLVSSQTQYLLSSLLSDKKFTKNYLRENQKRLKNRQRKLVLGLEAIGIKCLKSNAGLFCWVDMRPLLRSKTFEAEMDLWKKIVYEVKLNISPGSSCHCEEPGWFRVCFANMIDETLKLALKRLKMLVDDENSSRRCQKSKSERLNGSRKKTMSNVSNWVFRLSFHDREAEER fold5_WT_idx004256 test +myristoyl-coa N[C@@H](CCSC[C@H]1OC(O)[C@H](O)[C@@H]1O)C(=O)O MPLLDSFTVDHTRMEAPAVRVAKTMNTPHGDAITVFDLRFCVPNKEVMPERGIHTLEHLFAGFMRNHLNGNGVEIIDISPMGCRTGFYMSLIGTPDEQRVADAWKAAMEDVLKVQDQNQIPELNVYQCGTYQMHSLQEAQDIARSILERDVRINSNEELALPKEKLQELHI fold5_WT_idx004264 test +l-glutamate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MTLPNPGSVLASLTELTQVNRTHALLRRVKDLSVNEFVCLLDFITAEFQQFLRAIELINNEALENMLEKVLEAITLKIGQILQAEHTAIFLVDYDKCQLWSKVPQDNGQKFLEIRTPITVGIPGHVASTGQYLNISETATHPLFSPELERQMGYKINNILCMPVVSSKDQIVAVVQLANKTGNIPFNRNDEESFRDFAASIGIILETCQSFYVAARNQRGVTALLRATQTLGQSLDLEATLQIVMEQARILMQADRSTLFLYRKEMGELWTKVAAAADTTQLIEIRIPANRGIVGYVASTGDALNISDAYKDPRFDPTTDRKTGYLTRNILCLPVFNSANELIGVTQLINKQQGSFTASDEEFMRAFNIQAGVALENARLFENVLLEKQYQKDILQSLSDAVISTDMAGRIVTINDAALELLGCPLGDANHKSNKLLWEQNLIGRVVWEIVPIENLQMRLEDSLKSGAKHYVPEQSLIVGIYQLQMSESRVLHETQDYSILTVRDRINPDIFLPWNLPQTPQSQFITPEEVQILERSINLTVNPLTNPEGGVRGGLVVLEDISQEKRLKTTMYRYLTPHVAEQVMALGEDALMVGERKEVTVLFSDIRGYTTLTENLGAAEVVSLLNQYFETMVEAVFNYEGTLDKFIGDALMAVFGAPLPLTENHAWQAVQSALDMRQRLKEFNQRRIIQAQPQIKIGIGISSGEVVSGNIGSHKRMDYTVIGDGVNLSSRLETVTKEYGCDIILSEFTYQLCSDRIWVRQLDKIRVKGKHQAVNIYELISDRSTPLDDNTQEFLFHYHNGRTAYLVRDFTQAIACFNSAKHIRPTDQAVNIHLERAYNYQQTPPPPQWDGVWTIFTK fold5_WT_idx004280 test +l-phenylalanine C[C@@](CO)(OP(=O)(O)O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=N)nc2O)[C@H](O)[C@@H]1O MNQLPRVGLGTDVHPIEPGRPCWLVGLLFPSADGCAGHSDGDVAVHALCDAVLSAAGLGDIGEVFGVDDPRWQGVSGADMLRHVVVLITQHGYRVGNAVVQVIGNRPKIGWRRLEAQAVLSRLLNAPVSVSATTTDGLGLTGRGEGLAAIATALVVSLR fold5_WT_idx004281 test +l-valine CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O MYKIGIILGTRPEIIKMSPVIRELTTKKFFLIHTNQHYSENMDKIFFEELNLKKPDYNLNIGSGSHGDQTGRMLMEIEKVLLKEKPDFVLVQGDTNTVLAGALAASKLGIKIGHIEAGLRSFDRKMPEETNRVLTDHISEFLFAPTKTAANNILKEGISDEKIHIVGNTIVDATIQNLKIAEKNEKVCKFISKITKNEKYFLLTLHRAENTDNFEILSKLVTSINNISKKYEKNIIFPIHPRTHKKLNEFGLINKLENNHLIKIIEPVGYLEFLGLEKNAELIITDSGGLQEEACILNVPCVTLRENTERPETLDVNSNILAGSDPENILNCVEKMLKSNRHWNNPFGDGNSGKIIVNIVFGEKKP fold5_WT_idx004330 test +d-alanine O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MSGMRVYLGADHAGYELKQRIIEHLKQTGHEPIDCGALRYDADDDYPAFCIAAATRTVADPGSLGIVLGGSGNGEQIAANKVPGARCALAWSVQTAALAREHNNAQLIGIGGRMHTVAEALAIVDAFVTTPWSKAQRHQRRIDILAEYERTHEAPPVPGAPA fold5_WT_idx004412 test +d-alanine CCCCCCCCCC/C=C/CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MAAVTWSRARCWCPSLLQVLRLPVTKLHLGRPAMRATQQDFENAMNQVKLLKKDPGNEVKLRLYALYKQATEGPCTMPKPGVFDFVNKAKWDAWNALGSLPKETARQNYVDLVSSLSSSSEASSQGKGGADGKAQESKGILVTSEGGITKITFNRPSKKNAITFQMYQDIILALKNASTDDTVITVFTGAGDYYSSGNDLTNFTSASGGMEEAANKGAIVLREFVNTFIDFPKPLVAVVNGPAVGISVTLLGLFDAVYASDRATFHTPFSHLGQSPEACSSYTFPKMMGSAKAAEMLLFGKKLTAREAWAQGLVTEVFPESTFETEVWTRLKTYAKLPPNSMRISKELIRKNEKEKLHAVNEEECTTLRARWLSEECINAIMSFVTRKPKL fold5_WT_idx004437 test +l-pipecolate C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O MQPTHTLTRLTVIGKLIIASSFFLSLAVQAQQCGQTAPLINERLSYMKDVAGYKAENHLPIEDRIQEEKVINSAMAQAESLGLNGESIKPLMVAQINAAKAIQYRYRADWLSQPEPGWQPKPLDDVRANIGELSTKILEQIAEELKTCKPAEMGDKAHFINTIRQHNLTSADVEAIFSTFNQVKLK fold5_WT_idx004482 test +nadph Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MTEKLSEQLQQLGEQNLEEKADYNMRYYKYLYKKSIEEPDKFWGELAEELITWYEPWKQAFVQEEGLLTKWFVGGKLNASYNAVDRHLNSHRKYKAAIFWESEKGEKKVVTYQDLFYEVNKWANALRELGVKKGDRVTIYMPLTPEGVIAKLAVARLGAIHSVVFAGFGAQALADRIADAGAKVVITADAYYRRGKLVELKKTVDEALNILGDKSPVQKVLVYKRTGTEIPFKEGRDVYFDEVGKYKYIEPVPVEATEPLFILYTSGTTGKPKGIVHSTGGYLVGTAVMLLWSYGLSQENDVLFNTSDIGWIVGHSYITYSPLVMGRSIVIYESAPDYPYPDKWAEMIEKYRATTFGTSATAIRTLMKYGEDYVKQHDLSSLRIIVTNGEPLNYAPWKWGLEVVGGGKVFMSHQWWQTETGGPNIGYIPGVVYLPMKSGPAVGFALPGNKVTVVNEEGKETKPRERGYLVMLPPFPPMMMIGMWNDPDNERLKKTYFSKFPGIYYPGDYAMIDEDGYIWVMGRADETIKVAAHRIGAGEVESIVTSHPAVAEAAAVGIPDPVKGEAVHLFVVLKVGYKPSPQLAREIQEHVRKYMGAIVTPEVHFVDKLPKTRSGKIMRRVIKAVMMGQSAGDITTLEDEASMDEIKKAVEEFKKSLSQ fold5_WT_idx004607 test +nadh N[C@@H](CS)C(=O)O MQSWSAPAIPVVPGRGPALRLFDSADRQVRPVTPGPTATMYVCGITPYDATHLGHAATYLTFDLVHRLWLDAGHTVQYVQNVTDVDDPLFERAERDGIDWRTLGDRETQLFREDMAALRVLPPHDYVAATDAIAEVVEMVEKLLASGAAYIVEDAEYPDVYFRADATAQFGYESGYDRDTMLTLFAERGGDPDRPGKSDQLDALLWRAERPGEPSWPSPFGRGRPGWHVECSAIALTRIGTGLDIQGGGSDLIFPHHEYSAAHAESVTGERRFARHYVHTGMIGWDGHKMSKSRGNLVLVSQLRAQGVDPSAIRLGLFSGHYREDRFWSNEVLDEANARLARWRSATALPEAPDATDVIARVRQYLADDLDTPKALAALDGWCTDALSYGGHDTESPRLVATTVDALLGVDL fold5_WT_idx004616 test +2-heptyl-4-hydroxyquinoline-n-oxide CCO MRAIVLERFGIENIKIEDIDDESPGIPVKITMAGLNPVDYSTVNGNIMYGVKPMPHVPGSEAIGIAMADGNYIKRGDRVIIYNRIFDGTCEQCIKGNEHLCLNGGILGVASNGVYREMIKLPEMNLFKIPDSIDDHVAASMGVGALTAYRALKTMNIEAGKTILVYGAGNTGIFTAQLARIFGLETYVVSRKKDLERYNINVLDSVPEDFKADYIINPLGGSIFEESLRHIKTGGKIVTFGILTGREAKIDIGSLYANEIKIYGSTGGTRKDLLELIKIISMNRIYLPVEKTFSLWDLKEAMNYFKNRSTGRILLKA fold5_WT_idx004798 test +dump N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MIKMSVLHRFYLFFLFTKFFHCYKISYVLKNAKLAPNHAIKNINSLNLLSENKKENYYYCGENKVALVTGAGRGIGREIAKMLAKSVSHVICISRTQKSCDSVVDEIKSFGYESSGYAGDVSKKEEISEVINKILTEHKNVDILVNNAGITRDNLFLRMKNDEWEDVLRTNLNSLFYITQPISKRMINNRYGRIINISSIVGLTGNVGQANYSSSKAGVIGFTKSLAKELASRNITVNAIAPGFISSDMTDKISEQIKKNIISNIPAGRMGTPEEVANLACFLSSDKSGYINGRVFVIDGGLSP fold5_WT_idx004837 test +5,6,7,8-tetrahydrofolate OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO MSYQQKFRLDGERAVVTGGGRAIGLCCTEALAEAGAAVVVIERSEADAEQALALRNRGYDVEVRVGDVTDAARMDAIATELADGGRPATILVNNAGIGQSGIPAQDLTDADWLRMMDVNLNGVFWCSRAFGRSMISMKRGAIVNLGSMSGTICNRPQPQTAYNVSKAAVHHLTRSLAAEWAHHGIRVNAVAPTYIETPMVVAVEANRERIPLWLADTPMARMGTPEEVASAVLFLASGAASLMTGAIVNVDAGFTCW fold5_WT_idx004913 test +d-glucosamine 1-phosphate CC1=CC(=O)c2ccccc2C1=O MSSNTRVALVTGANKGIGFAIVRDLCRQFAGDVVLTARDVARGQAAVKQLQAEGLSPRFHQLDIIDLQSIRALCDFLRKEYGGLDVLVNNAAIAFQLDNPTPFHIQAELTMKTNFMGTRNVCTELLPLIKPQGRVVNVSSTEGVRALNECSPELQQKFKSETITEEELVGLMNKFVEDTKNGVHRKEGWSDSTYGVTKIGVSVLSRIYARKLREQRAGDKILLNACCPGWVRTDMGGPKAPKSPEVGAETPVYLALLPSDAEGPHGQFVTDKKVVEWGVPPESYPWVNA fold5_WT_idx004984 test +udp-d-galactose CC(C)[C@@H]1CC[C@@H](C)CC1=O MADTFTQRYALITGANKGIGFEICRQLASKGMKVILASRNEKRGIEARERLLKESRSISDDDVVFHQLDVVDPASAVAVAHFIETKFGRLDILVNNAGFTGVAIEGDISVYQECIEANIIAAQSGQLQPNEWAKGVFSSEDTSLNEEKVEEVLHEFMKDFIGGKLQQNHWPPNLAAYKVSKAAVNAYTRIIARKYPSFCINSVCPGFVRTDICYNLGVLSEAEGAEAPVKLALLPNGGPSGSFFSREEALSLY fold5_WT_idx005147 test +hydrogen sulfide O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MAEVLRTLAGKPKCHALRPMILFLIMLVLVLFGYGVLSPRSLMPGSLERGFCMAVREPDHLQRVSLPRMVYPQPKVLTPCRKDVLVVTPWLAPIVWEGTFNIDILNEQFRLQNTTIGLTVFAIKKYVAFLKLFLETAEKHFMVGHRVHYYVFTDQPAAVPRVTLGTGRQLSVLEVRAYKRWQDVSMRRMEMISDFCERRFLSEVDYLVCVDVDMEFRDHVGVEILTPLFGTLHSGFYGSSREAFTYERRPQSQAYIPKDEGDFYYLGGFFGGSVQEVQRLTRACHQAMMVDQANGIEAVWHDESHLNKYLLRHKPTKVLSPEYLWDQQLLGWPAVLRKLRFTAVPKNHQAVRNP fold5_MD_idx005373 test +l-histidinol phosphate COc1cc(/C=C/COC(C)=O)ccc1O MEENGMKSKILIFGGTGYIGNHMVKGSLKLGHPTYVFSRPNSSKTTLLDEFQSLGAIMVKEELDEHEKLVELMKKVDIVICAFAIPQILDQFKILEAINAAGNIKRFLPSEFGVEEDRITALPPFEACIERKRVIRRAIEEANIPYTYVSANCFASYFVNYLLRLYDPKDEITVYGTGEARFAMNYEPDIGLYTIKVATDPRALNRVVIYRPSTNIITQLELISRWEKKIGKKFKKVHVSEEEIVALTRELPEPENIPIAILHCLFIDGVTMSYEFKENDVEASTLYPELKFTTIDELLDIFMHDPPPPASAAF fold5_WT_idx005564 test +atp O=C(O)C(=O)Cc1ccccc1 MTKIAMYNVSPIEVPYIEDWAKKNDVEIKTTDQALTSATVDLAEGCSSVSLKPLGPVDEEVVYQKLSEYGVKCIGLRIVGFNTINFDWTKKYNLLVTNVPVYSPRAIAEMTVTQAMYLLRKIGEFRYRMDHDHDFTWPSNLISNEIYNLTVGLIGVGHIGSAVAEIFSAMGAKVIAYDVAYNPEFEPFLTYTDFDTVLKEADIVSLHTPLFPSTENMIGEKQLKEMKKSAYLINCARGELVDTGALIKALQDGEIAGAGLDTLAGESSYFGHTGLTDSEIPEDYKTLAKMPNVVITPHSAFYTETSIRNMVQICLTDQLTIAKGGRPRSIVNL fold5_WT_idx005588 test +atp O=C(O)CC(=O)C(=O)O MARIPYKVAVIGTGRVGATFAYTMAVVPGIARMTLVDVVPGLAKGVMEDIKHAAAVFRRSITVEAFEDVSKVENADAIVITAGKPRKADMSRRDLANVNAQIIRDIGDKLRDRNPGALYVVVTNPVDVMTMVLDDVIGSKGTVIGTGTSLDTFRFRAAVSELLNVPIVAVDGYVVGEHGEEAFVAWSTVTIKGIHIDQYIKERNINISREQIEKYVKDVAASIIASQGATIWGPAATFQEIVVSHLANESKIIPISLPQNIEGVGRVAVSVPTIISGRLKPLVQLLNEEEQERLKRAAKAIRNVYESILT fold5_WT_idx005650 test +(r)-pantothenate O=C(O)[C@H](O)[C@@H](O)CO MSRNIGVIGLGAMGFGVAQSLLRAGFNVHACDLRPEVLQRFADAGGVPCASPAELGSRCDVVLTLVVNAQQTEAVLFGANGAAAAMQPGKLVIASATVPPGFAEALGRRLAEQGLLMLDAPVSGGAARAASGEMTMMTSGPAEAYSLAEDVLAAIAGKVYRLGAAHGAGSKVKIINQLLAGVHIAAAAEAMALGLREGVDPDALYDVITHSAGNSWMFENRVPHILKGDYTPLSAVDIFVKDLGMVLDTARHSKFPLPLSAAAHQMFMMASTAGHGGEDDSAVIKIFPGIELPGKAE fold5_WT_idx005773 test +mg2+ OCC1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O MKVLLIEKPGVASVVEKEIPVPGEDQTLVKVLACGICGTDYKIFSGGTNANYPVVPGHEIVGVVERSGVFEKGQMVVIDPNRSCGKCDYCRKGMSQFCENLQATGVTEPGGFAEYVLVENSQVYPVRNVPAERAVFAEPLSCVLEGVKMVKHGFYDRILVVGAGSIGVIFGLIFKKIFPGAEIVLAEKDEKRAEYVVQTFGLKVDEPKGEYDLTVECSGTVEGFKTCFEHTGKGGMLLQFSVISKDKMVEISPFEIYRKEMKILGSYLNPFTMKEAVKIIESGEFPFEKLVTDRLDLEGVKEYLSSHKKALMKGIFS fold5_WT_idx005905 test +atp Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MEKFVLSLDEGTTSARAIIFDRESNIHGIGQYEFPQHYPRPGWVEHNPEEIWDAQLRAIKDAIQSARIEPNQIAAIGVTNQRETTLVWDKDGKPLYNAIVWQCRRTAEMVEEIKREYGTMIKEKTGLVPDAYFSASKLKWLLDNVPGLREKAEKGEVMFGTVDTFLIYRLTGEHVTDYSNASRTMLFNIKKLDWDDELLELFDIPESVLPEVRESSEVYGYTKKELLGAEIPVSGDAGDQQAALFGQAAFEAGMVKATYGTGSFILVNTDEMVLYSDNLLTTIAWGLNGRVSYALEGSIFVTGAAVQWLRDGIKIIKHASETEELATKLESNEGVYFVPAFVGLGAPYWDQFARGIIIGITRGTGREHLARATLEAIAYLTRDVVDEMEKLVQIKELRVDGGATANDFLMQFQADILNRKVIRPVVKETTALGAAYLAGLAVDYWADTREIAELWKAERIFEPKMDEKTRERLYKGWKEAVKRAMGWAKVVDSAKSN fold5_MD_idx006083 test +atp O=C(O)CO MEITNVMEYEEIARQKLPKMVYDYYASGAEDQWTLKENRNAFSRILFRPRILIDVSKIDMTTSVLGFKISMPIMIAPTAMQKMAHPEGEYATARAASAAGTIMTLSSWATSSVEEVASTGPGIRFFQLYVYRDRNVVAQLVRRAERAGFKAIALTVDTPRLGRREADIKNRFTLPPFLTLKNFEGLDLGKMDKSDDSGLSSYVAGQIDRTLSWKDIKWLQTITSLPILVKGVLTAEDTRLAIQNGAAGIIVSNHGARQLDYVPATIMALEEVVKAAQGRVPVFLDGGVRRGTDVFKALALGASGIFIGRPVVFSLAAEGEAGIRKVLQMLRDEFELTMALSGCRSLREITRDHIVTDWDLPRPVASARL fold5_WT_idx006092 test +3-deoxy-d-manno-octulosonate C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MDKLFSMIEVEVNSQCNRTCWYCPNSVSKRKETGEMDPALYKTLMEQLSSLDFAGRISFHFYGEPLLCKNLDLFVGMTTEYIPRARPIIYTNGDFLTEKRLQTLTELGIQKFIVTQHAGAKHKFRGVYDQLAGADKEKVVYLDHSDLVLSNRGGILDNIPQASKANMSCMVPSNLAVVTVLGNVLPCFEDFNQKMVMGNIGEQHISDIWHNDKFTSFRKMLKEGHRGKSDLCKNCNNVSVQTEEQYDYVL fold5_WT_idx006350 test +phosphate Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(O)O)O2)c(=O)nc1O MAARRGALIVLEGVDRAGKSTQSRKLVEALCAAGHRAELLRFPERSTEIGKLLSSYLQKKSDVEDHSVHLLFSANRWEQVPLIKEKLSQGVTLVVDRYAFSGVAYTGAKENFSLDWCKQPDVGLPKPDLVLFLQLQLADAAKRGAFGHERYENGAFQERALRCFHQLMKDTTLNWKMVDASKSIEAVHEDIRVLSEDAIRTATEKPLGELWK fold5_MD_idx006396 test +p-nitrophenyl propionate CC(=O)N1c2ccc(O)cc2Oc2cc(O)ccc21 MGVPFFSSLRCMVDLGPCWAGGLTAEMKLLLALAGLLAILATPQPSEGAAPAVLGEVDTSLVLSSMEEAKQLVDKAYKERRESIKQRLRSGSASPMELLSYFKQPVAATRTAVRAADYLHVALDLLERKLRSLWRRPFNVTDVLTPAQLNVLSKSSGCAYQDVGVTCPEQDKYRTITGMCNNRRSPTLGASNRAFVRWLPAEYEDGFSLPYGWTPGVKRNGFPVALARAVSNEIVRFPTDQLTPDQERSLMFMQWGQLLDHDLDFTPEPAARASFVTGVNCETSCVQQPPCFPLKIPPNDPRIKNQADCIPFFRSCPACPGSNITIRNQINALTSFVDASMVYGSEEPLARNLRNMSNQLGLLAVNQRFQDNGRALLPFDNLHDDPCLLTNRSARIPCFLAGDTRSSEMPELTSMHTLLLREHNRLATELKSLNPRWDGERLYQEARKIVGAMVQIITYRDYLPLVLGPTAMRKYLPTYRSYNDSVDPRIANVFTNAFRYGHTLIQPFMFRLDNRYQPMEPNPRVPLSRVFFASWRVVLEGGIDPILRGLMATPAKLNRQNQIAVDEIRERLFEQVMRIGLDLPALNMQRSRDHGLPGYNAWRRFCGLPQPETVGQLGTVLRNLKLARKLMEQYGTPNNIDIWMGGVSEPLKRKGRVGPLLACIIGTQFRKLRDGDRFWWENEGVFSMQQRQALAQISLPRIICDNTGITTVSKNNIFMSNSYPRDFVNCSTLPALNLASWREAS fold5_WT_idx006495 test +p-nitrophenyl butyrate N[C@@H](Cc1ccc(O)cc1)C(=O)O MTAPADTVHPAGQPDYVAQVATVPFRLGRPEELPGTLDELRAAVSARAGEAVRGLNRPGARTDLAALLAATERTRAALAPVGAGPVGDDPSESEANRDNDLAFGIVRTRGPVAELLVDAALAALAGILEVAVDRGSDLEDAAWQRFIGGFDALLGWLADPHSAPRPATVPGAGPAGPPVHQDALRRWVRGHHVFMVLAQGCALATACLRDSAARGDLPGAEASAAAAEALMRGCQGALLYAGDANREQYNEQIRPTLMPPVAPPKMSGLHWRDHEVLIKELAGSRDAWEWLSAQGSERPATFRAALAETYDSHIGVCGHFVGDQSPSLLAAQGSTRSAVGVIGQFRKIRLSALPEQPATQQGEPS fold5_WT_idx006497 test +malonyl-coa Oc1ccc(O)cc1 MADVVTEFGALTDYRKGGVEIIDDDPRNYVFSNVFEVAANAAPYERVAVGKNFEYVIESARAEGTSGWFSCAHDEFVLAMDGQIEVHLLKLDNSDAYVDPDSEGAVAIGEALPEGRKMGRIVLRRGHMALLPVGAAYRFYAEQPAAMLFQSIEGAVTVQKWGEICQTEAA fold5_WT_idx006626 test +2,5-dihydroxybenzoyl-coa CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1 MFFRVFLHFIRSHSATAVDFLPVMVHRLPVFKRYMGNTPQKKAVFGQCRGLPCVAPLLTTVEEAPRGISARVWGHFPKWLNGSLLRIGPGKFEFGKDKYNHWFDGMALLHQFRMAKGTVTYRSKFLQSDTYKANSAKNRIVISEFGTLALPDPCKNVFERFMSRFELPGKAAAMTDNTNVNYVRYKGDYYLCTETNFMNKVDIETLEKTEKVDWSKFIAVNGATAHPHYDLDGTAYNMGNSFGPYGFSYKVIRVPPEKVDLGETIHGVQVICSIASTEKGKPSYYHSFGMTRNYIIFIEQPLKMNLWKIATSKIRGKAFSDGISWEPQCNTRFHVVEKRTGQLLPGRYYSKPFVTFHQINAFEDQGCVIIDLCCQDNGRTLEVYQLQNLRKAGEGLDQVHNSAAKSFPRRFVLPLNVSLNAPEGDNLSPLSYTSASAVKQADGTIWCSHENLHQEDLEKEGGIEFPQIYYDRFSGKKYHFFYGCGFRHLVGDSLIKVDVVNKTLKVWREDGFYPSEPVFVPAPGTNEEDGGVILSVVITPNQNESNFILVLDAKNFEELGRAEVPVQMPYGFHGTFIPI fold5_WT_idx006628 test +co2+ O=C(O)c1ccc(O)cc1 MAVQAPSKTYGFQKAPIQLTFVVVGAGLGGVAASICLRLAGHRVILLEAATELGEVGAGIQIPPPSTKILKAIGVLDAVDKVSIHPHDILVKKYKGELLSTQNLVPYVSEKYDGMYLHIHRADYHKVLVDRAEELGVEIHTNSRVVDIDFEKATVTTATGKQYSGDVIVGYDGVRSQTRALLTGDSSGAYDTGDLAYRALIKVEDMKKVPGLEKFYANPNINFWWGPTMHIVMYFLHEGEICNVVALCPDTLPKGVLKQDASQEELLDLVKGWDQDLTTVFKLITSVSKWRLQDSRELKTWVNSKTGNFIILGDASHSTLPYLASGASQAVEDGAVLAGLFSKIESRDQIPQLLQMTENLRKWRSSQVVRGSHQCQDIYHLPDGELQEIRDSYLYDKQPELGCPNRFADPVFQDFLWGYNAFDEVERAWKEFKAGGNPTYTYPNLYKPKSSGEKDVSGGGAAATLAAGNTPAAPLSASG fold5_WT_idx006793 test +p-nitrophenyl-alpha-d-glucoside C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12 MLAAMGSLAAALWAVVHPRTLLLGTVAFLLAADFLKRRRPKNYPPGPWRLPFLGNFFLVDFEQSHLEVQLFVKKYGNLFSLELGDISAVLITGLPLIKEALIHMDQNFGNRPVTPMREHIFKKNGLIMSSGQAWKEQRRFTLTALRNFGLGKKSLEERIQEEAQHLTEAIKEENGQPFDPHFKINNAVSNIICSITFGERFEYQDSWFQQLLKLLDEVTYLEASKTCQLYNVFPWIMKFLPGPHQTLFSNWKKLKLFVSHMIDKHRKDWNPAETRDFIDAYLKEMSKHTGNPTSSFHEENLICSTLDLFFAGTETTSTTLRWALLYMALYPEIQEKVQAEIDRVIGQGQQPSTAARESMPYTNAVIHEVQRMGNIIPLNVPREVTVDTTLAGYHLPKGTMILTNLTALHRDPTEWATPDTFNPDHFLENGQFKKREAFMPFSIGKRACLGEQLARTELFIFFTSLMQKFTFRPPNNEKLSLKFRMGITISPVSHRLCAVPQV fold5_WT_idx006863 test +isomaltose CC(O)C(O)C1CNc2[nH]c(=N)nc(O)c2N1 MEEKEILWNEAKAFIAACYQELGKEEEVKDRLADIKSEIDLTGSYVHTKEELEHGAKMAWRNSNRCIGRLFWNSLNVIDRRDVRTKEEVRDALFHHIETATNNGKIRPTITIFPPEEKGEKQVEIWNHQLIRYAGYESDGERIGDPASCSLTAACEELGWRGERTDFDLLPLIFRMKGDEQPVWYELPRSLVIEVPITHPDIEAFSDLELKWYGVPIISDMKLEVGGIHYNAAPFNGWYMGTEIGARNLADEKRYDKLKKVASVIGIAADYNTDLWKDQALVELNKAVLHSYKKQGVSIVDHHTAASQFKRFEEQEEEAGRKLTGDWTWLIPPISPAATHIFHRSYDNSIVKPNYFYQDKPYE fold5_WT_idx006890 test +eriodictyol 7-o-beta-d-glucoside CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2 MTTETIQSNANLAPLPPHVPEHLVFDFDMYNPSNLSAGVQEAWAVLQESNVPDLVWTRCNGGHWIATRGQLIREAYEDYRHFSSECPFIPREAGEAYDFIPTSMDPPEQRQFRALANQVVGMPVVDKLENRIQELACSLIESLRPQGQCNFTEDYAEPFPIRIFMLLAGLPEEDIPHLKYLTDQMTRPDGSMTFAEAKEALYDYLIPIIEQRRQKPGTDAISIVANGQVNGRPITSDEAKRMCGLLLVGGLDTVVNFLSFSMEFLAKSPEHRQELIERPERIPAACEELLRRFSLVADGRILTSDYEFHGVQLKKGDQILLPQMLSGLDERENACPMHVDFSRQKVSHTTFGHGSHLCLGQHLARREIIVTLKEWLTRIPDFSIAPGAQIQHKSGIVSGVQALPLVWDPATTKAV fold5_WT_idx006934 test +3,4-dinitrophenyl-beta-d-xylopyranoside O=C(O)CCC(=O)C(=O)O MNPADLPDTLDVAPLTGETGEPCSFGILIKPCRAGRHIGELSVTWLRALVYSHQLVVLRGFDHFASSDSLTRYCATFGEIMMWPYGAVLELVEHANPDDHIFANSYVPLHWDGMYLDTVPEFQLFQCVHAAGDMQGGRTTFSSTNAALRIATPAVRELWARAHGRYQRSVELYSNTVEAPIIGIHPLREFPVIRFCEPPDENDATFLNPSSYSFGGINKDEEEMLLVSLMKTLRDPRVYYAHQWQTGDFVLSDNLSLLHGREQYTHHSGRHLRRVHIHGRPQIANHHLVRSE fold5_WT_idx007012 test +1,4-beta-d-xylan O=C[O-] MKVVLVLYDAGKHAQDEERLYGCTENALGIRDWLEKQGHDVVVTSDKEGQNSVLEKNISDADVIISTPFHPAYITKERIDKAKKLKLLVVAGVGSDHIDLDYINQSGRDISVLEVTGSNVVSVAEHVVMTMLVLVRNFVPAHEQIISGGWNVAEIAKDSFDIEGKVIATIGAGRIGYRVLERLVAFNPKELLYYDYQSLSKEAEEKVGARRVHDIKELVAQADIVTINCPLHAGSKGLVNAELLKHFKKGAWLVNTARGAICVAEDVAAAVKSGQLRGYGGDVWFPQPAPKDHPWRSMANKYGAGNAMTPHYSGSVIDAQVRYAQGTKNILESFFTQKFDYRPQDIILLNGKYKTKSYGADK fold5_WT_idx007058 test +12(13)-epome CC(=O)C(=O)[O-] MAAVSGLVRRPLREVSGLLKRRFHWTAPAALQVTVRDAINQGMDEELERDEKVFLLGEEVAQYDGAYKVSRGLWKKYGDKRIIDTPISEMGFAGIAVGAAMAGLRPICEFMTFNFSMQAIDQVINSAAKTYYMSGGLQPVPIVFRGPNGASAGVAAQHSQCFAAWYGHCPGLKVVSPWNSEDAKGLIKSAIRDNNPVVVLENELMYGVPFEFPPEAQSKDFLIPIGKAKIERQGTHITVVSHSRPVGHCLEAAAVLSKEGVECEVINMRTIRPMDMETIEASVMKTNHLVTVEGGWPQFGVGAEICARIMEGPAFNFLDAPAVRVTGADVPMPYAKILEDNSIPQVKDIIFAIKKTLNI fold5_WT_idx007078 test +mn2+ C[C@H](O)C=O MSVPVQHPMYIDGQFVTWRGDAWIDVVNPATEAVISRIPDGQAEDARKAIDAAERAQPEWEALPAIERASWLRKISAGIRERASEISALIVEEGGKIQQLAEVEVAFTADYIDYMAEWARRYEGEIIQSDRPGENILLFKRALGVTTGILPWNFPFFLIARKMAPALLTGNTIVIKPSEFTPNNAIAFAKIVDEIGLPRGVFNLVLGRGETVGQELAGNPKVAMVSMTGSVSAGEKIMATAAKNITKVCLELGGKAPAIVMDDADLELAVKAIVDSRVINSGQVCNCAERVYVQKGIYDQFVNRLGEAMQAVQFGNPAERNDIAMGPLINAAALERVEQKVARAVEEGARVAFGGKAVEGKGYYYPPTLLLDVRQEMSIMHEETFGPVLPVVAFDTLEDAISMANDSDYGLTSSIYTQNLNVAMKAIKGLKFGETYINRENFEAMQGFHAGWRKSGIGGADGKHGLHEYLQTQVVYLQS fold5_WT_idx007129 test +phe-pro-ala CC(=O)C=O MSEQIPKTQKAVVFDTNGGQLVYKDYPVPTPKPNELLIHVKYSGVCHTDLHAWKGDWPLATKLPLVGGHEGAGVVVGMGENVKGWKIGDFAGIKWLNGSCMSCEFCQQGAEPNCGEADLSGYTHDGSFEQYATADAVQAAKIPAGTDLANVAPILCAGVTVYKALKTADLAAGQWVAISGAGGGLGSLAVQYARAMGLRVVAIDGGDEKGEFVKSLGAEAYVDFTKDKDIVEAVKKATDGGPHGAINVSVSEKAIDQSVEYVRPLGKVVLVGLPAHAKVTAPVFDAVVKSIEIKGSYVGNRKDTAEAIDFFSRGLIKCPIKIVGLSDLPEVFKLMEEGKILGRYVLDTSK fold5_WT_idx007131 test +ethyl 2-phenylacetate N=C(N)NCCC[C@H](N=C(O)[C@H](Cc1ccccc1)N=C(O)[C@@H]1CCCN1C(=O)[C@H](CO)N=C(O)[C@H](Cc1ccccc1)N=C(O)CN=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)C(=O)O MAQACWGCYPWLVLICACAWGHPKSLNQREDVRNCSTSPPYLPVTAVNTTAQLTALREQMLTQNLSAYIIPDTDAHMSEYIGECDQRRAWITGFIGSAGIAVVTERKAALWTDSRYWTQAERQMDCNWELHKEVSTGHIVTWLLTEIPVGGRVGFDPFLFSIDSWESYDVALQDADRELVSITVNLVDLVWGSERPPLPNAPIYALQEAFAGSTWQEKVSNIRSQMQKHHERPTAVLLSALDETAWLFNLRSSDIPYNPFFYSYTLLTDSSIRLFANKSRFSSETLQYLNSSCNSSMCVQLEDYSQIRDSIQAYTSGDVKIWIGTRYTSYGLYEVIPKEKLVEDDYSPVMITKAVKNSREQALLKASHVRDAVAVIRYLAWLEKNVPTGTVDEFSGAKRVEEFRGEEEFFSGPSFETISASGLNAALAHYSPTKELHRKLSSDEMYLLDSGGQYWDGTTDITRTVHWGTPSAFQKEAYTRVLIGNIDLSRLVFPAATSGRVVEAFARKALWDVGLNYGLGTGHGIGNFLCVHEWPVGFQYGNIPMAEGMFTSIEPGYYQDGEFGIRLEDVALVVEAKTKYPGTYLTFEVVSLVPYDRKLIDVSLLSPEQLQYLNRYYQAIREKVGPELQRRGLLEELSWLQRHTEPLSARAAPTTSLGSLMTVSALAILGWSV fold5_MD_idx007212 test +acetate N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MPIATINPATGETVKTFTAATDDEVDAAIARAHRRFADYRQTSFAQRARWANATADLLEAEADQAAAMMTLEMGKTLAAAKAEALKCAKGFRYYAENAEALLADEPADAAKVGASAAYGRYQPLGVILAVMPWNFPLWQAVRFAAPALMAGNVGLLKHASNVPQCALYLADVIARGGFPDGCFQTLLVSSGAVEAILRDPRVAAATLTGSEPAGQSVGAIAGNEIKPTVLELGGSDPFIVMPSADLDAAVSTAVTGRVQNNGQSCIAAKRFIVHADIYDDFVDKFVARMAALRVGDPTDPDTDVGPLATEQGRNEVAKQVEDAAAAGAVIRCGGKRLDRPGWFYPPTVITDISKDMALYTEEVFGPVASVFRAANIDEAVEIANATTFGLGSNAWTRDETEQRRFIDDIVAGQVFINGMTVSYPELPFGGVKRSGYGRELSAHGIREFCNIKTVWIA fold5_WT_idx007234 test +l-glutamine CSCC[C@H](N=C(O)[C@H](Cc1c[nH]c2ccccc12)N=C(O)CN=C(O)[C@H](Cc1ccc(O)cc1)N=C(O)[C@H](C)N=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](CC(C)C)N=C(O)[C@H](Cc1c[nH]c2ccccc12)N=C(O)[C@@H]1CCCN1C(=O)CN=C(O)[C@@H]1CCC(O)=N1)C(O)=N[C@@H](CC(=O)O)C(O)=N[C@@H](Cc1ccccc1)C(=N)O MDARHQPWFLVFATFLLVSGLPAPEKFVKDIDGGIDQDIFDINQGLGLDLFEGDIKLEANGKNSIIGDHKRWPHTIPYVLEDSLEMNAKGVILNAFERYRLKTCIDFKPWSGEANYISVFKGSGCWSSVGNIHAGKQELSIGTNCDRIATVQHEFLHALGFWHEQSRADRDDYVIIVWDRIQPGYEHNFNIYNDSVSDSLNVPYDYTSVMHYSKTAFQNGTESTIVTRISEFEDVIGQRMDFSDYDLLKLNQLYNCTSSLSFMDSCDFELENICGMIQSSGDSADWQRVSQVLSGPESDHSKMGQCKDSGFFMHFNTSILNEGATAMLESRLLYPKRGFQCLEFYLYNSGSGNDQLNIYTREYTTGQQGGVLTLQRQIKEVPIGSWQLHYVTLQVTKKFRVVFEGLRGPGTSSGGLSIDDINLSETRCPHHIWHIQNFTQILGGQDTSVYSPPFYSSKGYAFQIYMDLRSSTNVGIYFHLISGANDDQLQWPCPWQQATMTLLDQNPDIRQRMFNQRSITTDPTMTSDNGSYFWDRPSKVGVTDVFPNGTQFSRGIGYGTTVFITRERLKSREFIKGDDIYILLTVEDISHLNSTSAVPDPVPTLAVHNACSEVVCQNGGICVVQDGRAECKCPAGEDWWYMGKRCEKRGSTRDTVIIAVSSTVTVFAVMLIITLVSVYCTRRKYRKKARANTAAMTLENQHAF fold5_MD_idx007247 test +ampicillin O[C@@H]1C(c2ccccc2)=CC=C[C@@H]1O MKLTGEVALITGGASGLGRALVDRFVAEGARVAVLDKSAERLRELEVAHGGNAVGVVGDVRSLQDQKRAAERCLAAFGKIDTLIPNAGIWDYSTALADLPEDKIDAAFDDIFHVNVKGYIHAVKACLPALVSSRGSVVFTISNAGFYPNGGGPLYTATKHAVVGLVRQMAFELAPHVRVNGVAPGGMNTDLRGPSSLGLSEQSISSVPLADMLKSVLPIGRMPALEEYTGAYVFFATRGDSLPATGALLNYDGGMGVRGFLTAAGGADLPEKLNINREGQE fold5_WT_idx007387 test +imipenem N=C(O)N[C@@H](CC(=O)O)C(=O)O MNYLFKNGRYMNEEGKIVATDLLVQDGKIAKVAENITADNAEVIDVNGKLIAPGLVDVHVHLREPGGEHKETIETGTLAAAKGGFTTICAMPATRPVPDCREHMEDLQNRIKEKAHVNVLPYGAITVRQAGSEMTDFETLKELGAFAFTDDGVGVQDASMMLAAMKRAAKLNMAVVAHCEENTLINKGCVHEGKFSEKHGLNGIPSVCESVHIARDILLAEAADCHYHVCHVSTKGSVRVIRDAKRAGIKVTAEVTPHHLVLCEDDIPSADPNFKMNPPLRGKEDHEALIEGLLDGTIDMIATDHAPHTAEEKAQGIERAPFGITGFETAFPLLYTNLVKKGIITLEQLIQFLTEKPADTFGLEAGRLKEGRTADITIIDLEQEEEIDPTTFLSKGKNTPFAGWKCQGWPVMTIVGGKIAWQKESALV fold5_MD_idx007409 test +imipenem CCCCC/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MIIKPRVRGFICVTAHPTGCEANVKKQIDYVTTEGPIANGPKRVLVIGASTGYGLAARITAAFGCGADTLGVFFERPGEEGKPGTSGWYNSAAFHKFAAQKGLYAKSINGDAFSDEIKQLTIDAIKQDLGQVDQVIYSLASPRRTHPKTGEVFNSALKPIGNAVNLRGLDTDKEVIKESVLQPATQSEIDSTVAVMGGEDWQMWIDALLDAGVLAEGAQTTAFTYLGEKITHDIYWNGSIGAAKKDLDQKVLAIRESLAAHGGGDARVSVLKAVVTQASSAIPMMPLYLSLLFKVMKEKGTHEGCIEQVYSLYKDSLCGDSPHMDQEGRLRADYKELDPEVQNQVQQLWDQVTNDNIYQLTDFVGYKSEFLNLFGFGIDGVDYDADVNPDVKIPNLIQG fold5_WT_idx007425 test +penicillin g N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MPKLIKERVPTPERPVEERIKDFKEVNLGYTFELAKKEAERCLQCPPEYAPCIKGCPVHINIPAFIAKIKEGDIKGALRIIWNDNTLPAITGRVCPQEDQCEGACVVGKVGDPVNIGKLERFVADYAREHGIEEELLREFTEKCDGSKGKVAVVGAGPAGLTCAGELAKMGYKVTIFEALHKPGGVLAYGIPEFRLPKEILDHELKKLKMLGVEIRTDHVVGKTVTLDELLQEYDAVFIGTGAGTPKLLNIPGILLDRIYSANEFLTRINLMKAYEFPEYDTPIAVGKKVIVIGAGNTAMDAARSALRLGAEVTIAYRRGREDMTAREEEIKHAEEEGVKFEFFLQPVEFIGDENGRVKAVKFERTKPLEERDSKGKRKIVGTGEYVTLEADTVIIAIGLEPNKIITEDGRLKTNPDGTIVVDENLMTSIPGVFAGGDAIRGEATVILAMGDGKRAAKAIDEYIRRKRGQNS fold5_WT_idx007493 test +piperacillin NCCCC[C@H](N)C(=O)O MEPRVGNWKLFAVSVLFLTLYPGHAAGVSPKEHLAMCLKDDDYQVLLDTLENGLPPIDTSHHVVIVGAGIAGLTAAWLLEQAGHRVTILEASGRVGGRVETYRNEEENWYAELGAMRIPSSHKMVHWFAATLKVELNEFIMDDPDTFYFVNGVLAKTETVKNNPDILNYNVAVEEKGKSADQLLEEALKTVKDFVVENSCKDALVKYSGYSVKDYLVEEGLSSEAVRMIGDLLNEQSLMYTALSEMIYDQADVNDDVIYSEVTGGSDLLSTALGNDLKVTPILLNSKVKLIKQSEEGVTVSYETGQPSSLKAISADRVLVTTTTKAALFMDFDPTLPAKKMEALRAAHYDSSTKILLTFSERFWEKDGIKGGKSITDGPTRYIYYPTNNFPKNETIGILLASYTWSDDSLLFLGVSDEDLKEMALRDVAKIHGEHVKSLCTGVVVKKWSQDPHSLGAFALFTPYQHVEYAEELFKSEGRVHFAGEHTAFPHAWIETSMKSAIRAATNINQEAARTQHDEF fold5_WT_idx007591 test +moxalactam N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MEILPIPAESFKVGFIGAGKMAESIARGVVASGVLPPNRICTAVHSNLNRRDVFESFGVNVFSTSEEVVKESDVVIFSVKPQVVKKAVTELKSKLSKNKILVSVAAGIKLNDLQEWSGQDRFIRVMPNTPAAVGEAASVMSLGTGATEEDGAIVAMLFGAVGKILKADEKMFDAVTGLSGSGPAYIFLAIEALADGGVAAGLPRELALSLASQTVSSWSCNDG fold5_WT_idx007726 test +zn2+ N=c1nc(O)c2c([nH]1)NCC(CN(C=O)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2 MKIAVIGQSLFGQEVYKELKNEGHMIVGVFTIPDKDGKVDPLAIEAEKDGVPVFKFPRWRLKGKAITEVVDQYKAVGAELNVLPFCSQFIPMEVIDHPKHGSIIYHPSLLPRHRGASAINWTLIHGDKKGGFTVFWADDGLDTGPILLQRECDVEPNDNVNSIYKRFLFPEGVKGMVEAVRLIATGKAPRIKQPEEGATYECIQKKENSKIDWNQPAEAIHNWIRGNDRVPGAWAEIDGKSVSFYGSTLLENDHFSSNGQPLEIPGASRAALVTKNGLVLFGNDGKMLLVKNLQFEDGKMIPGSQYFKAGVTSTVELSEDENRFAEQMRVVWKSILTNVEKIEDTTDFFKSGAASMDVVRLVEEVKLRAAQLQLQNEDVYMATSFQEFIQMCVRKLRGEDEEEEFNVDYVEKKLNNMTIHIPHQLFINGEFVDAEGGKTYKSINPTDGQAICDVSLAQISDVEKAVAAAKEAFEEGEWGKMNPRDRGKLLYKLADLMEQHQEELATIESIDSGAVYTLALKTHIGMSIQTFRYFAGWCDKIQGCTIPINQARPNRNLTFTKKEPIGVCGIVIPWNYPLMMLAWKTAACLAAGNTVVLKPAQVTPLTALKFAELTALAKFPKGVVNILPGSGSLVGQRLSDHPDVRKLGFTGSTEIGKHIMKSCAVSNVKKVSLELGGKSPLIIFNDCDLDKAVRMGMSSVFFNKGENCIAAGRLFIEESIHDIFLERVVSEIRKMKIGDPLDRSTDHGPQNHKAHLDKLVEYCEKGVKEGAKLVCGGKQVERPGFFFEPTVFTDVQDHMYIAVEESFGPVMIISKFSNGEVDKVLQRANATEFGLASGVFTRDISKALYVSEKLQAGTVFINTYNKTDVAAPFGGFKQSGFGKDLGQEALNEYLKTKCVTVEY fold5_WT_idx007788 test +l-arginine N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAAILRKYIVVGGGVAGGYAAREFVKLGLQPGELTIFSKEAAAPYERPALSKAYLFPDAPARLPGFHVCVGSGGEKQLPDWYAEKGIELKLETEIVKADVENKTLTTNKGDIYEYGTLILATGSTFLNLADFKTPGADAKGIYYLRDIGDADKIVEAIKASKGDEAVVVGGGYIGLELAACLTMNKIKVNMVFPEPCLMPRLFTPELASFYERYYEGKGVNIIKGTTVTAFEKDDNGHVSKVLLKNGSSVNSTFVVVGVGARPLLAPLKGLIEEEKGGFKVDASFKTSNPNVYAVGDIATFPMKMYGDSRRVEHVDHARKSAMQAVQAIKAAEKGEVVDEYDYLPFFYSRSFNLSWQFYGDNVGETVLWGRNGAAASESKFGAYWVKDNKVMGAFLEGGSPDENKLIAKVAREQPTVNSTDELVSGGLGFASKI fold5_WT_idx007866 test +n-formimino-l-glutamate N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 MPHIDNDVKLDFKDVLLRPKRSTLKSRSEVDLTRSFSFRNSKQTYSGVPIIAANMDTVGTFEMAKVLCKFSLFTAVHKHYSLVQWQEFAGQNPDCLEHLAASSGTGSSDFEQLEQILEAIPQVKYICLDVANGYSEHFVEFVKDVRKRFPQHTIMAGNVVTGEMVEELILSGADIIKVGIGPGSVCTTRKKTGVGYPQLSAVMECADAAHGLKGHIISDGGCSCPGDVAKAFGAGADFVMLGGMLAGHSESGGELIERDGKKYKLFYGMSSEMAMKKYAGGVAEYRASEGKTVEVPFKGDVEHTIRDILGGIRSTCTYVGAAKLKELSRRTTFIRVTQQVNPIFSEAC fold5_WT_idx007901 test +n(omega)-methyl-l-arginine O=N[O-] MGAAGSSALARFVLLAQSRPGWLGVAALGLTAVALGAVAWRRAWPTRRRRLLQQVGTVAQLWIYPVKSCKGVPVSEAECTAMGLRSGNLRDRFWLVINQEGNMVTARQEPRLVLISLTCDGDTLTLSAAYTKDLLLPIKTPTTNAVHKCRVHGLEIEGRDCGEATAQWITSFLKSQPYRLVHFEPHMRPRRPHQIADLFRPKDQIAYSDTSPFLILSEASLADLNSRLEKKVKATNFRPNIVISGCDVYAEDSWDELLIGDVELKRVMACSRCILTTVDPDTGVMSRKEPLETLKSYRQCDPSERKLYGKSPLFGQYFVLENPGTIKVGDPVYLLGQ fold5_WT_idx007903 test +l-arginine CN1C=CC(C2C=CN(C)C=C2)C=C1 MNKRIVTTALALATLLGVALLSGCQDVSTELKAPKYKTGIAETETKMSAFKGQFPQQYASYMKNNEDRIMTDYKGSVPYHKNDNVNPLPKGFKHAQPYLKNLWLGYPFMYEYNETRGHTYAIDDFLNIDRINRFAADGKGNLPATCWNCKTPKMMEWVSQYGDKFWSMDVNEFRAKDKINAHDETIGCANCHDPATMELRLYSEPLKDWLKRSGKDWQKMSRNEKRTLVCAQCHVEYYFTHKDNGPAAKPVFPWDNGFNPEDMYQYYKGHGAKGPDGKPGPFVDWVHAASKVPMIKMQHPEYETFQDGPHGAAGVSCADCHMQYVREDGKKISSHWMTSPMKDPEMRACRQCHADKTGEYLRQRVLYTQQKTFDQLLKAQEMSVKAHEAVRLANAYEGHRAANYEALMAEAREMVRKGQLFWDYVSAENSVGFHNPAKALDTLMTSMECSQKAVDLATEATDFGIAPALAGDIKKLVPPILTLSRKLQQDPEFLKQNPWTRLLPALPKAEQVWE fold5_WT_idx007907 test +1-(5'-phosphoribosyl)-5-formamido-4-imidazolecarboxamide [No] MNSEPVYPRFPFARPSGDEPPAEFHRLLRECPVSRVELWDGSHPWLVVKHKDVCEVLTDPRLSKVRQRDGFPEMSPGGKAAARNRPTFVDMDAPDHMHQRSMVSAFFNDEYVESRLPFIRDTVQHYLDRLIRAGKDGKEVDLVKHFALPIPSHIIYDILGIPIEDFEYLSGCDATRTNGSSTAAAAQAANKEILEYLERLVDKKTTNPSHDVISTLVIQQLKPGHIEKLDVVQIAFLLLVAGNATVVSMIALGVVTLLEHPDQLSRLLEDPSLSNLFVEELCRFHTASALATRRVATVDIELRGQKIRAGEGIIASNQAANRDPEVFPDPDTFDMFRKRGPEEALGFGYGDHRCIAEMLARAELETVFSTLFQTLPSLKLAIPKSEIQWTPPTRDVGIVGLPVTWDRD fold5_WT_idx007912 test +mg2+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAHKIVIIGSGPAGHTAAIYAARANLNPVMYEGFMAGGIAAGGQLTTTTEVENFPGFPEGIDGTKLTQLFREQSIKYGTKIITQTITKVDFSSRPFKLWSDDELIEAQAVIIATGATAKRMNVIGEDIYWQRGISACAVCDGALPIYRNKELVVVGGGDSAVEEASHLTKFASKVYLVHRRDSLRASKIMQKRATTHPKIEIIWNSQVKEAKGDGKSLTSLTLENTTNGQKKELPVGGLFYAIGHKPNTDIFQGILDLDESGYIKTVPGSTKTNIEGIFAAGDVQDKIYRQAVSAAGSGCMAALDAERWLESREEE fold5_WT_idx007948 test +adp O=C1O[C@H]([C@@H](O)CO)C(=O)C1=O MSGDATRTLGKGSQPPGPVPEGLIRIYSMRFCPYSHRTRLVLKAKDIRHEVVNINLRNKPEWYYTKHPFGHIPVLETSQCQLIYESVIACEYLDDAYPGRKLFPYDPYERARQKMLLELFCKVPHLTKECLVALRCGRECTNLKAALRQEFSNLEEILEYQNTTFFGGTCISMIDYLLWPWFERLDVYGILDCVSHTPALRLWISAMKWDPTVCALLMDKSIFQGFLNLYFQNNPNAFDFGLC fold5_WT_idx007973 test +2-hydroxy-datp N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MSGDATRTLGKGSQPPGPVPEGLIRIYSMRFCPYSHRTRLVLKAKDIRHEVVNINLRNKPEWYYTKHPFGHIPVLETSQCQLIYESVIACEYLDDAYPGRKLFPYDPYERARQKMLLELFCKVPHLTKECLVALRCGRECTNLKAALRQEFSNLEEILEYQNTTFFGGTCISMIDYLLWPWFERLDVYGILDCVSHTPALRLWISAMKWDPTVCALLMDKSIFQGFLNLYFQNNPNAFDFGLC fold5_WT_idx007978 test +gtp [O-][Cl+2]([O-])[O-] MSTDSDAETVDLADGVDHQVAMVMDLNKCIGCQTCTVACKSLWTEGGGRDYMYWNNVETKPGKGYPRNWEESGGGWKSSEHKERKPGQIPDKEDYGDAWEFNHEEIMYNGSDRPLRPDSDPEWGPNWDEDQGTGEYPNSYYFYLPRICNHCTHPSCVEACPRKAIYKREEDGIVLIDQERCRGYRYCVEGCPYKKVYYNATQKTSEKCIFCYPRIEGEGPDGKTFAPACAEDCPPQLRLVGFLDDEQGPIHKLVEEYEVALPLHPEYQTQPNVYYIPPFAPPQHSEDGESVDVDRIPRNYLEELFGERVHDALDTIEREREKVNRGGGSELLDMLTDTNPARKFRLEVFDDD fold5_WT_idx007994 test +ctp N=C(O)N=C1N=C(O)NC1(O)C(=O)O MIALSQFNSLSKDEAAGLLAPCVALPAWGETLVSLRPFASRHALLQTAREAMANWGEDELNAALSAHPRIGEKPTGSQAHAALSRQEESSVDSENERLAQALREGNARYEARFGRVFLIRAKGRSGEEILQALTRRLQHTADEEVAEALAQLREITMLRLEGAIGE fold5_MD_idx008009 test +gdp C=Cc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[n-]2)c(C)c5C=C)C(C)=C4CCC(=O)O)C(CCC(=O)[O-])=C3C.[Zn+2] MPSDYAEIRNRVEHYFDRTATRAWARLTTADEKVSKVRQTVREGRDTMRAVMLSRLPDDLTGCRVMDAGCGTGLTTVELARRGADVVAVDISPQLIDIAKDRLPPELRGKVSFHVGDMADPALGQFDYVVAMDSLIYYRAPDIGRVLTELGKRTHSAIVFTVAPKTAFLMAFWWLGKLFPRSNRSPVMIPHALDKLQRHAGDSLIKIDRVARGFYISECLEYRP fold5_WT_idx008032 test +2-oxohexanoate C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MAQFYSAKRRTTTRQIITVSVNDLDSFGQGVARHNGKTLFIPGLLPQENAEVTVTEDKKQYARAKVVRRLSDSPERETPRCPHFGVCGGCQQQHASVDLQQRSKSAALARLMKHDVSEVIADVPWGYRRRARLSLNYLPKTQQLQMGFRKAGSSDIVDVKQCPILAPQLEALLPKVRACLGSLQAMRHLGHVELVQATSGTLMILRHTAPLSSADREKLERFSHSEGLDLYLAPDSEILETVSGEMPWYDSNGLRLTFSPRDFIQVNAGVNQKMVARALEWLDVQPEDRVLDLFCGMGNFTLPLATQAASVVGVEGVPALVEKGQQNARLNGLQNVTFYHENLEEDVTKQPWAKNGFDKVLLDPARAGAAGVMQQIIKLEPIRIVYVSCNPATLARDSEALLKAGYTIARLAMLDMFPHTGHLESMVLFSRVK fold5_WT_idx008055 test +l-tyrosine CC1=CC(=O)c2ccccc2C1=O MAALLGIVSPVTFTGKHPVNSRSRRRTVVKCSNERRILFNRIAPVYDNLNDLLSLGQHRIWKNMAVSWSGAKKGDYVLDLCCGSGDLAFLLSEKVGSTGKVMGLDFSSEQLAVAATRQSLKARSCYKCIEWIEGDAIDLPFDDCEFDAVTMGYGLRNVVDRLRAMKEMYRVLKPGSRVSILDFNKSNQSVTTFMQGWMIDNVVVPVATVYDLAKEYEYLKYSINGYLTGEELETLALEAGFSSACHYEISGGFMGNLVAMR fold5_WT_idx008112 test +phosphoenolpyruvate N=C(N)NCCC[C@H](N)C(=O)O MRHVQEARAVPAEHEARPAPVTMPANGSPYRLGAALLQSLAQEMNALAEQASALLSMPPESLSLDADAFAQIARRNVPRWHFAMLNDTERNTALMTALERGIPAGATVLDIGSGSGLLAMAAARAGAGRVFTCEMNPLLAEIARNVISAHGMSDVITVIGKPSTALDPVRDLGGPVDVLVSEIVDCGLIGEGLLPSVRHAREHLLKPDGIMLPSAARLHGRLVSSDEVLKLNQVTTAGGFDVSLMNTVATRGHFPVRLDTWPHRFLSEAAPLVEFDLARSALEPGERPLALTATADGEVQALAVWFELDMGSGITLSNPPDNPRSHWMQGWVPLDKPVPVKAGETLALRLGWSDFTLRVSI fold5_WT_idx008133 test +1-(2-carboxyphenylamino)-1-deoxy-d-ribulose 5-phosphate O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MASIEKVANCIRCLAADIVQGGKSGHPGTPMGMAPMSAVLWTEVMKYNSQDPDWVDRDRFVMSNGHGCALQYALLHMAGYNLTMDDLKGFRQDGSRTPGHPERFVTPGVEVTTGPLGQGIANAVGLAIAEAHLAATFNRPGYNIVDHYTYVYCGDGCLMEGVCQEALSLAGHLALEKLIVIYDSNYISIDGSTSLSFTEQCHQKYVAMGFHVIEVKNGDTDYEGLRKALAEAKATKGKPKMIVQTTTIGFGSSKQGTEKVHGAPLGEEDIANIKAKFGRDPQKKYDVDDDVRAVFRMHIDKCSAEQKAWEELLAKYTAAFPAEGAAFVAQMRGELPSGWEAKLPTNSSAIATRKASENCLAVLFPAIPALMGGSADLTPSNLTRPASANLVDFSSSSKEGRYIRFGVREHAMCAILNGLDAHDGIIPFGGTFLNFIGYALGAVRLAAISHHRVIYVATHDSIGVGEDGPTHQPVELVAALRAMPNLQVIRPSDQTETSGAWAVALSSIHTPTVLCLSRQNTEPQSGSSIEGVRHGAYSVVDVPDLQLVIVASGSEVSLAVDAAKALSGELRVRVVSMPCQELFDAQPDTYRQAVLPAGVPVVSVEAYVSFGWEKYSHAHVGMSGFGASAPAGVLYKKFGITVEEVVRTGRELAKRFPDGTAPLKNSSFSKM fold5_WT_idx008173 test +1-(2-carboxyphenylamino)-1-deoxy-d-ribulose 5-phosphate O=C[C@H](O)[C@H](O)COP(=O)(O)O MSNSLEALKATGTVIVTDTGEFESIAKYKPQDATTNPSLILAVSKKPEYAALVDAAAKAATGANAKEKASNALDILLVEFGTKILEIVPGRVSTEVDARLSFDKDATIKKALHIIELYKQKGISKDRVLIKIASTWEGIQAAAELEAKHGIHCNLTLLFSFVQAVTAAEAKATLISPFVGRILDWYKKSTGKTYESSEDPGVHSVKSIYNYYKKFGYDTIVMGASFRNTGEIKELAGVDYLTVSPALLEELVNSTEAVPKKLEKSQATSLDLEKVSYINDEAKFRFELNEDQMATEKLSEGIRKFAADAVTMLEELEKRVA fold5_WT_idx008180 test +ctp CC(=O)C(=O)[O-] MATTAAAAAATLSAAATAKTGRKNHQRHHVLPARGRVGAAAVRCSAVSPVTPPSPAPPATPLRPWGPAEPRKGADILVEALERCGVSDVFAYPGGASMEIHQALTRSPVITNHLFRHEQGEAFAASGYARASGRVGVCVATSGPGATNLVSALADALLDSVPMVAITGQVPRRMIGTDAFQETPIVEVTRSITKHNYLVLDVEDIPRVIQEAFFLASSGRPGPVLVDIPKDIQQQMAVPVWDTSMNLPGYIARLPKPPATELLEQVLRLVGESRRPILYVGGGCSASGDELRRFVELTGIPVTTTLMGLGNFPSDDPLSLRMLGMHGTVYANYAVDKADLLLAFGVRFDDRVTGKIEAFASRAKIVHIDIDPAEIGKNKQPHVSICADVKLALQGLNALLDQSTTKTSSDFSAWHNELDQQKREFPLGYKTFGEEIPPQYAIQVLDELTKGEAIIATGVGQHQMWAAQYYTYKRPRQWLSSAGLGAMGFGLPAAAGASVANPGVTVVDIDGDGSFLMNIQELALIRIENLPVKVMVLNNQHLGMVVQWEDRFYKANRAHTYLGNPECESEIYPDFVTIAKGFNIPAVRVTKKSEVRAAIKKMLDTPGPYLLDIIVPHQEHVLPMIPSGGAFKDMILDGDGRTVY fold5_WT_idx008185 test +phosphoenolpyruvate CC(=O)C(=O)[O-] MVHVKMKGSKMLFEALLKEGVDTIFGIPGGAIINVYDELCNYEDKINFYLFRHEQGATHAADGYARVTGKPGVVIVTSGPGATNTVTGIATAYMDSIPIVVITGQVPTSFIGTDAFQEVDVTGITMPITKHNHLVTSIEELPYAIKEMFYVATTGRPGPVLLDFPKDIQTAEGEFNYPDTVEIPGYKPTVKGHPKQIKKAVELLKESKRPVVIVGGGANLSGAMDLVNQFIDKFKVPAVSTLMGRGVNPSDEKLYYEGIGMHGTYYGNYAVANADLIIALGVRFSDRILGNPRTFAKNARIVHVDIDPAEIGKNVRVDVPIVGDLKSVLEEFLKYEIETDFSDWIEELQEIKKKYPLTYKRDGKLIKPQYVVEKVNEVFPDDTVVVADVGQNQMWVAQFYKFKHQRSFLCSGGLGTMGYALPAGIGAKIGAPDKEVVVFAGDGGFQMNIQELMTIKRYNLPVKIIVMDNKALGMVRQWQQLFFNCRYSATILSDNPDFAKIAEAVGIKAMRIEKPDQVDEAIEKLAKSKEPMLIHAVVDPAENVLPMVPPGGDVGTPLIEAPYDETFVERVLKVIEESRRGDER fold5_WT_idx008186 test +2,4-dimethylbenzaldehyde CCCCCCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MQLVDRVRGAVTGMSRRLVVGAVGAALVSGLVGAVGGTATAGAFSRPGLPVEYLQVPSPSMGRDIKVQFQSGGANSPALYLLDGLRAQDDFSGWDINTPAFEWYDQSGLSVVMPVGGQSSFYSDWYQPACGKAGCQTYKWETFLTSELPGWLQANRHVKPTGSAVVGLSMAASSALTLAIYHPQQFVYAGAMSGLLDPSQAMGPTLIGLAMGDAGGYKASDMWGPKEDPAWQRNDPLLNVGKLIANNTRVWVYCGNGKPSDLGGNNLPAKFLEGFVRTSNIKFQDAYNAGGGHNGVFDFPDSGTHSWEYWGAQLNAMKPDLQRALGATPNTGPAPQGA fold5_WT_idx008283 test +mn2+ O=C(CO)COP(=O)(O)O MDAEAEVVHPVGIEMVHRTRPEDAFPRNWVRLGRDRFAVEAVLPHDHPFFAPVGDDLHDPLLVAEAMRQAAMLAFHAGYGIPLGYHFLLTELDYVCHPEHLGVGGEPTEIGLEVFCSDLKWRAGLPAQGRVGWAVHRGDRLAATGVAATRFSTPKAYRRMRGDVPVEGISLPETAPVPASPAGRARVEDVVLSGTGREGVWELRVDTRHPTLFQRPNDHVPGMLLLEAARQAACLVAGPAGIVPVEARTRFHRYSEFGSPCWIGAVVQPGADEDTVTVRVTGHQDGETVFSTVLSGPRAHG fold5_WT_idx008340 test +2-phospho-d-glycerate CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MSELTLRTIADEDDYESYMASAYSVFLRDPQKDEIEVNRKFTELDRMIGFHDGKKWVATTGAFSRHVVLPGGAVVPVAAVTAVTVSPTHRRRGLLTTMMRHQLADIRSRGESLAMLFASEALIYGRFGYGVATESAELSGQVRELAFRPTVDLGDGTLEEVSAETFLASAPAIYDAVIPGLPGQMSRTPEWWASWTLDSEELQKESGKVRFVLHYESDGTASGFAIYRPKPGWGDAGPNAELHVQEVLGTNPRSYARTWRYLLDMDLVRKIKYHGASVQEELRYLVANHPSLECVVSDAIQVRLVDIPRALAQRRYAADVDVVLEVTDDFLPENSGRYRLRGGLDHASCEITTDDADIALTVRDLGSVYMGGVSLQVLASAGLVTELRAGAVQRAATAFGWPVAPSAPDDF fold5_WT_idx008436 test +l-homocysteine [Fe+2] MTQKLAVVLFNLGGPDGPDAVRPFLFNLFRDPAIIGAPALIRYPLAALISTTREKSAKANYAIMGGGSPLLPETEKQARALEAALALAMPGVEAKCFIAMRYWHPLTDETARQVAAFAPDQVVLLPLYPQFSTTTTGSSLKAWKKTYKGSGVQTTVGCYPTEGGLIEAHARMIRESWEKAGSPTNIRLLFSAHGLPEKVILAGDPYQKQVEATAAAVAAHLPPQIEWTVCYQSRVGPLKWIGPSTDDEIRRAGGEDKGVMITPIAFVSEHVETLVELDHEYAELAEEVGAAPYLRVSALGTAPEFIDGLAKAVRDSVGKAPGTVSSACGWRCGADWSKCPSREGASA fold5_MD_idx008544 test +(2s,3r)-3-hydroxybutane-1,2,3-tricarboxylate CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MNYMMTDNEVFKEGLAGVPAAKSRVSHVDGTDGILEYRGIRIEELAKSSSFIEVAYLLIWGKLPTQAEIEEFEYEIRTHRRIKYHIRDMMKCFPETGHPMDALQTSAAALGLFYARRALDDPKYIRAAVVRLLAKIPTMVAAFHMIREGNDPIQPNDKLDYASNFLYMLTEKEPDPFAAKVFDVCLTLHAEHTMNASTFSARVTASTLTDPYAVVASAVGTLAGPLHGGANEEVLNMLEEIGSVENVRPYVEKCLANKQRIMGFGHRVYKVKDPRAIILQDLAEQLFAKMGHDEYYEIAVELEKVVEEYVGQKGIYPNVDFYSGLVYRKLDIPADLFTPLFAIARVAGWLAHWKEQLSVNKIYRPTQIYIGDHNLSYVPMTERVVSVARNEDPNAII fold5_WT_idx008598 test +geranyl diphosphate O=C(O)CC(=O)C(=O)O MNYMMTDNEVFKEGLAGVPAAKSRVSHVDGTDGILEYRGIRIEELAKSSSFIEVAYLLIWGKLPTQAEIEEFEYEIRTHRRIKYHIRDMMKCFPETGHPMDALQTSAAALGLFYARRALDDPKYIRAAVVRLLAKIPTMVAAFHMIREGNDPIQPNDKLDYASNFLYMLTEKEPDPFAAKVFDVCLTLHAEHTMNASTFSARVTASTLTDPYAVVASAVGTLAGPLHGGANEEVLNMLEEIGSVENVRPYVEKCLANKQRIMGFGHRVYKVKDPRAIILQDLAEQLFAKMGHDEYYEIAVELEKVVEEYVGQKGIYPNVDFYSGLVYRKLDIPADLFTPLFAIARVAGWLAHWKEQLSVNKIYRPTQIYIGDHNLSYVPMTERVVSVARNEDPNAII fold5_WT_idx008604 test +mg2+ CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MTDTTILQNNTHVIKPKKSVALSGVPAGNTALCTVGKSGNDLHYRGYDILDLAEHCEFEEVAHLLIHGKLPTRDELNAYKSKLKALRGLPANVRTVLEALPAASHPMDVMRTGVSALGCTLPEKEGHTVSGARDIADKLLASLSSILLYWYHYSHNGERIQPETDDDSIGGHFLHLLHGEKPTQSWEKAMHISLVLYAEHEFNASTFTSRVIAGTGSDVYSAIIGAIGALRGPKHGGANEVSLEIQQRYETPDEAEADIRKRVENKEVVIGFGHPVYTIADPRHQVIKRVAKQLSEEGGSLKMYHIADRLETVMWETKKMFPNLDWFSAVSYNMMGVPTEMFTPLFVIARVTGWAAHIIEQRQDNKIIRPSANYTGPEDRPFVSIDDRC fold5_WT_idx008611 test +mg2+ CCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MTDTTILQNNTHVIKPKKSVALSGVPAGNTALCTVGKSGNDLHYRGYDILDLAEHCEFEEVAHLLIHGKLPTRDELNAYKSKLKALRGLPANVRTVLEALPAASHPMDVMRTGVSALGCTLPEKEGHTVSGARDIADKLLASLSSILLYWYHYSHNGERIQPETDDDSIGGHFLHLLHGEKPTQSWEKAMHISLVLYAEHEFNASTFTSRVIAGTGSDVYSAIIGAIGALRGPKHGGANEVSLEIQQRYETPDEAEADIRKRVENKEVVIGFGHPVYTIADPRHQVIKRVAKQLSEEGGSLKMYHIADRLETVMWETKKMFPNLDWFSAVSYNMMGVPTEMFTPLFVIARVTGWAAHIIEQRQDNKIIRPSANYTGPEDRPFVSIDDRC fold5_WT_idx008614 test +2-dehydro-3-deoxy-d-arabino-heptonate 7-phosphate OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O MNRLRSPQFPSTRARLRSTAVCGTLLAAAAAPALAQSSAAGFPAPTPHTQQAYDPDSSFTMRWTRADVRQIKAQSHTATAADKNSLPAALTMPDIPADFPLINSNVWVWDTWPLSDVKADNLSYKGWEVIFSLTADPHAGYSFDDRHVHARIGFFYRRAGIPASQRPANGGWTYGGHLFPDGTSAKVFGTAPMTQNAEWSGSARLTNGNNLSLYYTALSFNRSAEGGQDITPPIAIITRTDGHIHADDTHVWFDGFDKHDALLEPDGKLYQSREQNTYYSFRDPFVFTDPANPGKTFMVFEGNTGGPRGARTCTEADLGYASNDPYKEDLNAVMNSGATYQKANVGLAVATNKQLTEWKFLPPLLSANCVNDQTERPQIYIKDGKYYLFTISHRPTYAAGVDGPDGVYGFVGNGIRSDFLPLNKGSGLVLGNPTDFDQPIGAPYALDPNQNPRAFQSYSHYVMPGGLVESFIDAVGPRRGGTLAPTVKLNIHGNSTDIDRTYGKGGLGGYGDISATRAAPGQGGANNGQ fold5_WT_idx008625 test +n(omega)-(l-arginino)succinate O=C[C@H](O)COP(=O)(O)O MRHPVVMGNWKLNGSKEMVVDLLNGLNAELEGVTGVDVAVAPPALFVDLAERTLTEAGSAIILGAQNTDLNNSGAFTGDMSPAMLKEFGATHIIIGHSERREYHAESDEFVAKKFAFLKENGLTPVLCIGESDAQNEAGETMAVCARQLDAVINTQGVEALEGAIIAYEPIWAIGTGKAATAEDAQRIHAQIRAHIAEKSEAVAKNVVIQYGGSVKPENAAAYFAQPDIDGALVGGASLDAKSFAAIAKAAAEAKA fold5_MD_idx008690 test +n(omega)-(l-arginino)succinate CN[C@H](CC(C)C)C(O)=N[C@H]1C(O)=N[C@@H](CC(=N)O)C(O)=N[C@H]2C(O)=N[C@H]3C(O)=N[C@H](C(O)=N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccc(cc2Cl)[C@H]1O MRVLLSVCGTRGDVEIGVALADRLKALGVQTRMCAPPAAEERLAEVGVPHVPVGLPQHMMLQEGMPPPPPEEEQRLAAMTVEMQFDAVPGAAEGCAAVVAVGDLAAATGVRSVAEKLGLPFFYSVPSPVYLASPHLPPAYDEPTTPGVTDIRVLWEERAARFADRYGPTLNRRRAEIGLPPVEDVFGYGHGERPCWPADPVLAPLQPDVDAVQTGAWLLSDERPLPPELEAFLAAGSPPVHIGFGSSSGRGIADAAKVAVEAIRAQGRRVILSRGWTELVLPDDRDDCFAIDEVNFQALFRRVAAVIHHGSAGTEHVATRAGVPQLVIPRNTDQPYFAGRVAALGIGVAHDGPTPTFESLSAALTTVLAPETRARAEAVAGMVLTDGAAAAADLVLAAVGREKPAVPA fold5_WT_idx008786 test +n6-(1,2-dicarboxyethyl)-amp O=P(O)(O)OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O MNSKPMLNAYPDSLGRNLGDIVTLLKTEALQNVFSSFYILPSLYHSDLDRGFSVIDYDLNEQLANREDLDRLKNMGIDLKLDFILNHASAQSPQFRDLVEKGEASAYRDFFIDWNHFWEGHGTMTEEGYIQPDESCLKQMFFRKPGLPILMVEFPDGKKVPYWNTFYQEVHGRQYLGQMDVNIQSPKVWEFYRETLEKIASYGAAIVRLDAFAYAPKTPGKKNFLNDPETWELLQKIHALAEPLGLTLLPEIHAAYDEKIYETLAEKGYATYDFFLPGLVIDAIENRRGTYLAAWAKEIVEKKISTVNMLGCHDGIPLLDLKGLLPEEEIQSLIERIVSRGGMVKNLHGQKNLYYQVNATYYSALGASDEKMLLARAIQMFMPGKPQVWYLDLFAGKNDHEAVRRAGESGHKEINRTNLSTDQITEGLKKDVVQKQLALIRMRNTHKAFSEGAEVAISGGERSLEIRWEYNSAFATLYVNFESGTYTIVESK fold5_WT_idx008801 test +s-ribosyl-l-homocysteine CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C MDNQNGRISIALLPFLAHGHISPFFELAKQLAKRNCNVFLCSTPINLSSIKDKDSSASIKLVELHLPSSPDLPPHYHTTNGLPSHLMLPLRNAFETAGPTFSEILKTLNPDLLIYDFNPSWAPEIASSHNIPAVYFLTTAAASSSIGLHAFKNPGEKYPFPDFYDNSNITPEPPSADNMKLLHDFIACFERSCDIILIKSFRELEGKYIDLLSTLSDKTLVPVGPLVQDPMGHNEDPKTEQIINWLDKRAESTVVFVCFGSEYFLSNEELEEVAIGLEISTVNFIWAVRLIEGEKKGILPEGFVQRVGDRGLVVEGWAPQARILGHSSTGGFVSHCGWSSIAESMKFGVPVIAMARHLDQPLNGKLAAEVGVGMEVVRDENGKYKREGIAEVIRKVVVEKSGEVIRRKARELSEKMKEKGEQEIDRALEELVQICKKKKDEQ fold5_WT_idx008843 test +l-cysteine Oc1ccc(O)cc1 MIASSPIDAAALRASVAAALDPSTAVATLARFDTHAPRLLDALSTLYGDHADYVTWLPQWLSALGVVAQARPAALRHLDDSRAPGWFGQQDMLGYSAYVDRFAGTLRGVAERVPYLQELGVRYLHLLPFLRARAGDNDGGFAVSDYGQVEPALGSNDDLVALTARLRAANISLCADFVLNHTADDHAWAQAARAGDTRYLDYYHHFADRNAPDQYDTTLVQVFPQTAPGNFTWVDETRQWMWTTFYPYQWDLNWSNPAVFGEMALAMLELANLGVEAFRLDSTAYLWKRPGTNCMNQPEAHTILVALRAVADIVAPSVVMKAEAIVPMAELPPYFGSGVQRGHECHLAYHSTLMAAGWSALALQRGDILQDVIAHSPPLPPNCAWLSYVRCHDDIGWNVLQHEAAGTAAQPPFSLREVAQFYANAVPGSYARGESFQSSGDGVHGTNGMSAALVGVQAAHEHADAAAAARAVDRLVLLYAVSLAMPGVPLIYMGDELALPNDTAYLDDAQRRHEGRWLHRPAMAWELAAQRHDASTLAGTVYTRLRALIRLRAGLPALAATQSLGSVALGDARLFALTRGDSFLAVHNFSDVPLPVDLTQTGHALWAVLDTDGTGDAPEPHTELLLPAYGVRWLQRR fold5_WT_idx008861 test +l-alanine O=c1nc([O-])ccn1[C@@H]1O[C@H](COP(=O)([O-])OP(=O)(O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O.[Na+].[Na+] MFKISIILPTYNVEQYIARAIESCINQTFKDIEIIVVDDCGNDNSINIAKEYSKKDKRIKIIHNEKNLGLLRARYEGVKVANSPYIMFLDPDDYLELNACEECIKILDEQDEVDLVFFNAIVESNVISYKKFDFNSGFYSKKEFVKKIIAKKNLYWTMWGKLIRKKLYLEAFASLRLEKDVKINMAEDVLLYYPMLSQAQKIAYMNCNLYHYVPNNNSICNTKNEVLVKNNIQELQLVLNYLRQNYILNKYCSVLYVLIKYLLYIQIYKIKRTKLMVTLLAKINILTLKILFKYKKFLKQC fold5_WT_idx008875 test +d-glyceraldehyde 3-phosphate O=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O MIIQTPSRIHMGLIDLNGSIGRVDGGIGLALEEPNIKIEGKESDDISIEFDKKLIEKYGEDYIKSVRDRVYNTAIKVLDVIGGEGVDLKILSLFPAHSGLGSGTQLSLAVGKLISKIYNKEMNAYNIAKITGRGGTSGIGIGAFEYGGFLIDGGHSFGKGKDKEDFRPSSASKGVKPAPIIFRHDFDWETILIIPKGEHVYGKKEVDIFKKYCPVPLNEVEKICHLVLMKMMPAVVEKNLDDFGEVINKLQYLGFKKVELSLQSDIVKDLINELHKDVYAGLSSFGPTIYAFGDKKLIVEKANDIFDKYGVYGEIIITKANNVGHKIW fold5_WT_idx008993 test +d-glucose CC(C)=CCOP(=O)(O)OP(=O)(O)O MANRVSNDPDAVSQNEVQAAKRPDIAQNTDNVDSTPYRILTQFLTFPDEAQKGWWEDSGSLLSRLLQVARYDVHDQYATLLFLYKHLIPFMGPYPQRRRCVFEPYGAPIEYSINFQENKKEILRIVLDLVSIPYCTKDNPSHLDCVAAFESTLGQISPKVYNRDLYKHFADDLLPTKKDDEELTLHEMITDSNSLPAVALWGFVLEEGGDVTIKGYINPQPNAKAVGASPRERLNESLQKLDSMVDYSDSLKLVREYTMEGSWHTGDQLVSWDYGPPEVSRIKMYGAAPENVSPATIRDVWTLGGRVDKETSRKGLELAIKLWELIHMQMESPPMDRKREFLMHGMLWHYEVWPGAQYPVPKIYLPAAGTNDGRVAETISKFFYSLGWKERAESYPQMLKDIFPDVDLSQSSRLQTWISFSYTEQGGAYSTVYYQAATRSTEFLAE fold5_WT_idx009052 test +trans-3-tetradecenoyl-coa O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1 MAEVKLLGTWPSPFSYRVIWALKLKGIPYEYFEEDLSNKSPLLLQCNPVHKKIPVLIHGGKSICESIVILEYLEETWPQNPLMPDDPYERALARFWVKFLEEKGVAVWIMFFSSGEEKEKAVKDSLEMLKTIEEHALGKKKFFCGDKISLVDIAYGWMARWLEVLEEVAGVKLFEPQKFPRLHAWMKDFKDEPIIKENLPGHDEMLVYFKHKLQN fold5_WT_idx009115 test +beta-d-glucose 1-phosphate N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MAEVKLLGTWPSPFSYRVIWALKLKGIPYEYFEEDLSNKSPLLLQCNPVHKKIPVLIHGGKSICESIVILEYLEETWPQNPLMPDDPYERALARFWVKFLEEKGVAVWIMFFSSGEEKEKAVKDSLEMLKTIEEHALGKKKFFCGDKISLVDIAYGWMARWLEVLEEVAGVKLFEPQKFPRLHAWMKDFKDEPIIKENLPGHDEMLVYFKHKLQN fold5_WT_idx009153 test +chorismate CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O MASAILASLLHPSEVLALVQYKLSPKTQHDYSNDKTRQRLYHHLNMTSRSFSAVIQDLDEELKDAICLFYLVLRGLDTIEDDMTIDLDTKLPYLRTFHEIIYQKGWTFTKNGPNEKDRQLLVEFDAIIEGFLQLKPAYQTIIADITKRMGNGMAHYATAGIHVETNADYDEYCHYVAGLVGLGLSEMFSACGFESPLVAERKDLSNSMGLFLQKTNIARDYLEDLRDNRRFWPKEIWGQYAETMEDLVKPENKEKALQCLSHMIVNAMEHIRDVLEYLSMIKNPSCFKFCAIPQVMAMATLNLLHSNYKVFTHENIKIRKGETVWLMKESDSMDKVAAIFRLYARQINNKSNSLDPHFVDIGVICGEIEQICVGRFPGSTIEMKRMQAGVLGGKTGTVLAAAAAVAGAVVINNALA fold5_WT_idx009182 test +2',4'-dihydroxychalcone NCCCCNCCCN MAELAKSAVLVSSCTDDLLGDAKQVVVGPNQEDLHSAEAVLNRYSTVGFQASNLARAFSICEMMLTPQSPSPSLMPTEGDQASESPVMVQPTLFVGVTANLFGTGCREAIRFLCTECVPLPNGVEPATPLDDMAGISCDGTGALKPSPCDSRALIHVLVVSGGAMEHDIRRACESYKLSRDGAEEEGEQFHHPVERDRSRSKGTDCHFGNVRYNSSGVASRNLFSCVMRCLVKRLAEAQRKEKANREAAPIPEAYYDVCSWAITPSTLWYMAGLWMADIFTEALQETGEVTDEKVASEEGLKRAKSTVLYWAARNGVPIFSPSLTDGDIMEFILTAGDTGVPLLQLDLVADIHRLNRLAMRSRRTGMMILGGGVVKHHVCNANLMRNGADYAVFLNNAQEFDGSDAGARPGEAVSWGKLRLDSTAVKVYSEVTIVFPLIVVHVFVAWVRMMRSKGKENIRS fold5_WT_idx009204 test +l-aspartate C=C(OP(=O)(O)O)C(=O)O MAGFKGVKLALKSEERRETVVEVEGVRIGGGSKAVIAGPCSVESWEQVREAALAVKEAGAHMLRGGAFKPRTSPYSFQGLGLEGLKLLRRAGDEAGLPVVTEVLDPRHVETVSRYADMLQIGARNMQNFPLLREVGRSGKPVLLKRGFGNTVEELLAAAEYILLEGNWQVVLVERGIRTFEPSTRFTLDVAAVAVLKEATHLPVIVDPSHPAGRRSLVPALAKAGLAAGADGLIVEVHPNPEEALSDAKQQLTPGEFARLMGELRWHRLL fold5_WT_idx009224 test +l-glutamate Nc1c(O)nc(O)nc1NC[C@H](O)[C@H](O)[C@H](O)CO MAGISQHGKAFIRPKAKAHLLIVEARFHDDLADALLDGATSALEEAGATYDVVTVPGSLEIPAVITFALDGAAEGGTNYDGFVALGTIIRGDTYHFDIVANESSRALMDMSVQDSVCIGNGILTTENDAQAWTRAKRSEGDKGGFAARAALTMIALKEQLGARS fold5_WT_idx009255 test +l-glutamate N[C@@H](Cc1ccccc1O)C(=O)O MSIGAEIDSLVPAPPGLNGTAAGYPAKTQKELSNGDFDAHDGLSLAQLTPYDVLTAALPLPAPASSTGFWWRETGPVMSKLLAKANYPLYTHYKYLMLYHTHILPLLGPRPPLENSTHPSPSNAPWRSFLTDDFTPLEPSWNVNGNSEAQSTIRLGIEPIGFEAGAAADPFNQAAVTQFMHSYEATEVGATLTLFEHFRNDMFVGPETYAALRAKIPEGEHTTQSFLAFDLDAGRVTTKAYFFPILMSLKTGQSTTKVVSDSILHLALKSEVWGVQTIAAMSVMEAWIGSYGGAAKTEMISVDCVNEADSRIKIYVRMPHTSLRKVKEAYCLGGRLTDENTKEGLKLLDELWRTVFGIDDEDAELPQNSHRTAGTIFNFELRPGKWFPEPKVYLPVRHYCESDMQIASRLQTFFGRLGWHNMEKDYCKHLEDLFPHHPLSSSTGTHTFLSFSYKKQKGVYMTMYYNLRVYST fold5_WT_idx009257 test +atp C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MIPVTATLIRHRLRHLRHRIRFKSTSVSPFHLPLNHPTYLIWSANTSLGKTLVSTGIAASFLLQQPSSSATKLLYLKPIQTGFPSDSDSRFVFSKLDSLSLRRQIPISISNSVLHSSLPAAKSLGLNVEVSESGMCSLNFRDEKTVTGAPELLCKTLYAWEAAISPHLAAERENATVEDSVVLQMIEKCLKEEMECGVKSEKSDLLCLVETAGGVASPGPSGTLQCDLYRPFRLPGILVGDGRLGGISGTIAAYESLKLRGYDIAAVVFEDHGLVNEVPLTSYLRNKVPVLVLPPVPKDPSDDLIEWFVESDGVFKALKETMVLANLERLERLNGMAKLAGEVFWWPFTQHKLVHQETVTVIDSRCGENFSIYKASDNSSLSQQFDACASWWTQGPDPTFQAELAREMGYTAARFGHVMFPENVYEPALKCAELLLDGVGKGWASRVYFSDNGSTAIEIALKMAFRKFCVDHNFCEATEEEKHIVVKVIALRGSYHGDTLGAMEAQAPSPYTGFLQQPWYTGRGLFLDPPTVFLSNGSWNISLPESFSEIAPEYGTFTSRDEIFDKSRDASTLARIYSAYLSKHLQEHSGVRQSAHVGALIIEPVIHGAGGMHMVDPLFQRVLVNECRNRKIPVIFDEVFTGFWRLGVETTTELLGCKPDIACFAKLLTGGMVPLAVTLATDAVFDSFSGDSKLKALLHGHSYSAHAMGCATAAKAIQWFKDPETNHNITSQGKTLRELWDEELVQQISSHSAVQRVVVIGTLFALELKADASNSGYASLYAKSLLIMLREDGIFTRPLGNVIYLMCGPCTSPEICRRLLTKLYKRLGEFNRT fold5_WT_idx009431 test +1-butanol C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O MNALPTSLLQRLLERPAPFALLYRPESNGPGLLDVIRGEALELHGLADLPLDEPGPGLPRHDLLALIPYRQIAERGFEALDDGTPLLALKVLEQELLPLEQALALLPNQALELSEEGFDLDDEAYAEVVGRVIADEIGRGEGANFVIKRRFQARIDGYATASALSFFRQLLLREKGAYWTFIVHTGERTLVGASPERHISVRDGLAVMNPISGTYRYPPAGPNLAEVMEFLDNRKEADELYMVVDEELKMMARICEDGGRVLGPYLKEMAHLAHTEYFIEGQTSRDVREVLRETLFAPTVTGSPLESACRVIRRYEPQGRGYYSGVAALIGGDGQGGRTLDSAILIRTAEIEGDGRLRIGVGSTIVRHSDPLGEAAESRAKASGLIAALKSQAPQRLGSHPHVVAALASRNAPIADFWLRGASERQQLQADLSGREVLIVDAEDTFTSMIAKQLKSLGLTVTVRGFQEPYSFDGYDLVIMGPGPGNPTEIGQPKIGHLHLAIRSLLSERRPFLAVCLSHQVLSLCLGLDLQRRQEPNQGVQKQIDLFGAAERVGFYNTFAARALQDRIEIPEVGPIEISRDRETGEVHALRGPRFASMQFHPESVLTREGPRIIADLLRHALVERRP fold5_WT_idx009501 test +nadp+ Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MTNKVVILGSTNVDQFLTVERYAQPGETLHVEEAQKAFGGGKGANQAIATARMQADTTFITKIGTDGVADFILEDFKVAHIDTSYIIKTAEAKTGQAFITVNAEGQNTIYVYGGANMTMTPEDVINAKDAIINADFVVAQLEVPIPAIISAFEIAKAHGVTTVLNPAPAKALPNELLSLIDIIVPNETEAELLSGIKVTNEQSMKDNANYFLSIGIKTVLITLGKQGTYFATKNQSQHIEAYKVNAIDTTAAGDTFIGAFVSRLNKSQDNLADAIDFGNKASSLTVQKHGAQASIPLLEEVNQV fold5_WT_idx009559 test +benzaldehyde Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MLIILTGLPGVGKSTFSKNLAKILSKNNIDVIVLGSDLIRESFPVWKEKYEEFIKKSTYRLIDSALKNYWVIVDDTNYYNSMRRDLINIAKKYNKNYAIIYLKASLDVLIRRNIERGEKIPNEVIKKMYEKFDEPGKKYKWDEPFLIIDTTKDIDFNEIAKKLIEKSKEIPKFYVLEENKNKNNNISDKIDKETRKIVSEYIKSKKLDKDKIKEVVELRKEFLKKIKKMEEVDADRVLKEFKDLLNSY fold5_WT_idx009573 test +cyclohexanone O=C(CO)[C@@H](O)[C@H](O)CO MAEHAPRRCCLGWDFSTQQVKVVAVDAELNVFYEESVHFDRDLPEFGTQGGVHVHKDGLTVTSPVLMWVQALDIILEKMKASGFDFSQVLALSGAGQQHGSIYWKAGAQQALTSLSPDLRLHQQLQDCFSISDCPVWMDSSTTAQCRQLEAAVGGAQALSCLTGSRAYERFTGNQIAKIYQQNPEAYSHTERISLVSSFAASLFLGSYSPIDYSDGSGMNLLQIQDKVWSQACLGACAPHLEEKLSPPVPSCSVVGAISSYYVQRYGFPPGCKVVAFTGDNPASLAGMRLEEGDIAVSLGTSDTLFLWLQEPMPALEGHIFCNPVDSQHYMALLCFKNGSLMREKIRNESVSRSWSDFSKALQSTEMGNGGNLGFYFDVMEITPEIIGRHRFNTENHKVAAFPGDVEVRALIEGQFMAKRIHAEGLGYRVMSKTKILATGGASHNREILQVLADVFDAPVYVIDTANSACVGSAYRAFHGLAGGTDVPFSEVVKLAPNPRLAATPSPGASQVYEALLPQYAKLEQRILSQTRGPPE fold5_WT_idx009584 test +l-arabitol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c1 MTLAARLKQEFVSGWKPFEVVWLALFIIAQIWAYVQTPDSWLAMISGISGILCVVLVSKGKISNYFFGLIFAYTYFYVAWGSNFLGEMNTVLYVYLPSQFIGYFMWKANMQNSDGGESVIAKALTVKGWMTLIVVTTVGTLLFVQALQAAGGSSTGLDGLTTIITVAAQILMILRYREQWLLWIGLNILSIFLWAETPAIYLMYSAYLLNSLYGYYNWTKLVKRTN fold5_WT_idx009673 test +phenylglyoxal OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O MNPLSYTDERLDKTLRQLKPLFMKAFSAHDDSDVEWILFAFAPGRVNFIGEHVDYMGGYVCPAAVGDGCHILVGRVKHITDHKLRFSTTRDEYFELGHLGEKDHNKAWTTFIRGATSIRLSHHGVKLGAEPLKGICMMILGTLEMGAGMSASASFGIALLNALSTTITGRYKNPQLTPGRRYAILPRESHDEMIDLVKQGRRIETEFCGVQVGIMDQFASAFSVSNKFMVLDCTALTHKLCDITPVTGDDACFLLIDSMIKHDLLGATSGTYNTVRSDQEQAQEKISKQILGGKPFTFTELVRDPHKYTTTGDAVHFIKSCQKQLTRGEFERGYYNVTEQIRTRDFIALTDASTGLTHEERFREAGRILNEAHEGMRTLMKITTAELDFIHETINQEPGVAGGRMMGGGFGGCIILLLKKNVVDSVVCRVREKFKARFGVENKVYPVVMGDGAFVVSLANKSGPDSNL fold5_WT_idx009779 test +9,10-phenanthrenequinone O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1 PSKAFETLPNIYLVGPMGAGKTTVGRHLAELLGREFLDSDHEIERKTGATIPWIFEKEGEVGFRTRETVVLNELTSRKALVLATGGGAITQAPNREFLKQRGIVVYLYTPVELQLQRTYRDKNRPLLQVENPEQKLRDLLKIRDPLYREVAHYTIETNQGAARDLAQKILQLILSNKLK fold5_WT_idx009805 test +coniferyl aldehyde Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MATTATCTRFTDDYQLFEELGKGAFSVVRRCVKKTSTQEYAAKIINTKKLSARDHQKLEREARICRLLKHPNIVRLHDSISEEGFHYLVFDLVTGGELFEDIVAREYYSEADASHCIHQILESVNHIHQHDIVHRDLKPENLLLASKCKGAAVKLADFGLAIEVQGEQQAWFGFAGTPGYLSPEVLRKDPYGKPVDIWACGVILYILLVGYPPFWDEDQHKLYQQIKAGAYDFPSPEWDTVTPEAKNLINQMLTINPAKRITADQALKHPWVCQRSTVASMMHRQETVECLRKFNARRKLKGAILTTMLVSRNFSAAKSLLNKKSDGGVKKRKSSSSVHLMPQSNNKNSLVSPAQEPAPLQTAMEPQTTVVHNATDGIKGSTESCNTTTEDEDLKGRVPEGRSSRDRTAPSAGMQPQPSLCSSAMRKQEIIKITEQLIEAINNGDFEAYTKICDPGLTSFEPEALGNLVEGMDFHKFYFENLLSKNSKPIHTTILNPHVHVIGEDAACIAYIRLTQYIDGQGRPRTSQSEETRVWHRRDGKWLNVHYHCSGAPAAPLQ fold5_WT_idx009840 test +d-mannuronate N=C(O)CC[C@@H](N)C(=O)O MAELKFKTKAQNLKNLQTKLKKAKVLPLVLTSLEELISNEDKVLQDIQTLKANRLIIRSSSLSEDSMKNSNAGAFLSLANIKADSKDELLKALYEVANSMPSKSDEILVQPMLENITLCGVGFSVDKDNFSPYFCLQYDENGSNSSITDGSSKSAKTYYHYRNYLEFKDIRLQKIIELIKELEVLYDCHFLDVEFAFAIQDDKEELFCLQVRPLVMHEKNNLFHSLPKEALYRFYKRFESLKESRSRVLGDKAIFGVMPDWNPAEIIGLRPKRLAFSLYKEIITDNIWAYQRDNYGYRDLRSHPLIHSFLGIPYVDVRLSFNSFIPKKLDENIAQKLVNFYLDKLNKNHELHDKIEFNIVYSCYDFNSSKKLEELLNHGFNENEIKRLEFSLLELTNKIINPRSGFYLKDIQKAYKLKERYDGIINSNFSLIDKIYWLIEECKRYGTLPFAGVARAAFVAMQLLNSLVEIDFITKEEKDDFLNSLNTVSKNLSKQTNHLNFHNKDQFLKDFGHLRAGTYNILSPRYDEDFELYFDADQKDSKVYLQDKAFVFSKEKTRALNALLKEHGLEINACEFFDFLKQAIEGRELVKFEFTRLLSKAIVYIEELGKYYDIEKEDLAHLDIKSILNLYSSLYSINPKEQFIEEINRNKKEYELTQAIKLPSLLCNADEIFSFYNHSIIPNFITQKSITAFTAKENDKDLEGKIVLIYAADPGYDYLFTKNIAGLITCYGGANSHMAIRASELGMPAVIGVGEENFEKYLKAKKINIECESEQIFCL fold5_WT_idx009914 test +2-dehydro-d-gluconate O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MDKINSRALYTPMHILTFQNALDIAEHFEGLGKVVQVEERTFPDGEVLVRVPEAGPVVVLVARLYPGVNDSVFKLFLALDALNDMGVGRVVVVAPYLPYARQDRRFRPGEPISAKALLKTLANLSVGALVAVDLHKPYIADYVPRVAVRNVYPAEEFAERLKGVDAVVSPDFGSLHRAEAVARILGVPYTYFEKYRDRETGAITLMPRRDLELRGARVAIVDDILSTGGTLVDACKAARTLGASEVYAAVTHCQLLKDAREKAKSCVDRLICTDSILNEFAEVKVGPLLRREVEKLL fold5_WT_idx010024 test +2-oxo-l-gulonate O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MDRPLLIFSGQSNRPLAQAIAEALGLPLGKSTTLRFANDNLFVRYEESLREGDVFIVQSFVPPVQDHLMELLMMVDAAKGASAARVTAVIPYFSYARSDKKDAPRISITARLIADLLQTAGADRVLTMTLHSPQVHGFFKIPVDHLSAEPVIANYFATRVDLENAVVVAPDAGDLKRASALARRLGLPLAFIDKERVSDTEVRVRMLVGEVEGKTALIVDDEISTAGSLVEAVEALMQAGAKEVYAAATHGVYVGPALDRIAKSPVKEVAATDTCPPKEGPKLRTLTVAPLFAEAIWRIHRGESVSSLFT fold5_WT_idx010025 test +nadph N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1 MNAIILAAGFGSRLMPLTKDQPKCMVEYKNKKIIDYEIEALKSAGINEIAVVGGYLNDVLKNYLNKYDIEHFFINSKYDKTNMVHTFFCAKDFMLKCIEEKQDLIISYADIVYFQDCVQKLINAKEELAIVVDKSWCKLWSKRFANPLEDAETLKMTNGYIIELGKKANAYDEIEAQYIGLFKFSYQFLSEVIAFYEMLDRDILYDNKNFENMYMTSFLQALIEKYNNAKAVEIDGNWCEIDFMSDLEVQIEK fold5_WT_idx010054 test +phenylpyruvate O=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c1 MGVMGGTFDPIHYGHLVAASEVADLFDLDEVVFVPSGQPWQKGRQVSAAEHRYLMTVIATASNPRFSVSRVDIDRGGPTYTKDTLADLHALHPDSELYFTTGADALASIMSWQGWEELFELARFVGVSRPGYELRNEHITSLLGQLAKDALTLVEIPALAISSTDCRQRAEQSRPLWYLMPDGVVQYVSKCRLYCGACDAGARSTTSLAAGNGL fold5_WT_idx010067 test +3-dehydroquinate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MLESANQIIQTIEAAGGEAYIVGGAVRDMLLKREPGDYDLATSLLPEAVMHLFPVVIPTGLDHGTVTVVLDHVPFEVTTFRSESTYSDRRRPDEVTLGVSLEEDLTRRDFTINAMALKPTGLVDLFGGQADLATKVVRTVGRAEDRFDEDALRMIRAFRFMSQLEFTLDPETERAIENKKQHLSSVAVERIAIEFEKLLLGPGRKAALAAMRRTGIGHYMPHMNDVILHQLMLLPFNGVSPDDVWTLVLVAGLHPESLRAWKRSKKQEGRAKTFAPLVHEQTLSDWQRYRLSDEELDHLNQMTGYRHEGRASLPIRRLQDLTVNGRDMMDLGLRKHQIKEALHHLEQQVVHRQLDNEREILLKEVMNWKNQHGTGSSRH fold5_WT_idx010179 test +shikimate C[C@@H]1N=C(O)N[C@@H]1CCCCCC(=O)O MTQAATRPTNDAGQDGGNNSDILVVARQQVLQRGEGLNQDQVLAVLQLPDDRLEELLALAHEVRMRWCGPEVEVEGIISLKTGGCPEDCHFCSQSGLFASPVRSAWLDIPSLVEAAKQTAKSGATEFCIVAAVRGPDERLMAQVAAGIEAIRNEVEINIACSLGMLTAEQVDQLAARGVHRYNHNLETARSFFANVVTTHTWEERWQTLSMVRDAGMEVCCGGILGMGETLQQRAEFAAELAELGPDEVPLNFLNPRPGTPFADLEVMPVGDALKAVAAFRLALPRTMLRFAGGREITLGDLGAKRGILGGINAVIVGNYLTTLGRPAEADLELLDELQMPLKALNASL fold5_WT_idx010229 test +(s)-malate CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCC MKLRRTATYVTSLLAAVTLALTGASAAAAADAQAAGGYVALGDSYSSGVGAGSYDSGSGDCRRTPKAYPALWAAANSPASFDFVACSGAVTSDVLNKQMGPLNSSTSLVSLTIGGNDAGFADVMTTCVLQSEANCIARVNTAKAFVESTLPGRLDSVYSQVRAKAPSANVVVLGYPRFYKLNGTCVAGLTEGERTAINGAADLLNSVISKRAADHGYAYGDIAAAFTGHEICSGDSWLHSVKWTGINDSYHPTAAGQSGGYLPVLNSKA fold5_WT_idx010488 test +d-galactose CC(=O)Oc1ccc2c(C)cc(=O)oc2c1 MILRILNLVMLAILARTTFAQLQQVTNFGPNPTNVGIYAYRPSGLPANPALIVAMHYCTGTAQAYYSGTRYATLANTYKFIVIYPNAPDSGGCWDVHTNATLTHDAGGDSLGIASAIRYAINTWGVDRNRVFATGTSSGAMMTNVLAGAYPDLIKAGAAFAGVPYGCFAGPGMWNSQCAQGQLTKTAQQWGDQVRSGYPGYTGSRPKMQIWHGTRDETLNYNNFDEAIKQWTNIFGYSTTATQVQQNSPLSGWTRSTYGPNFQAISAANVPHNIPVQENDVLNWFGITGGGPTTTTTTTGPTQPPTTTTPGGPLQTQWGQCGGIGWTGPTACQPPFTCQYTNDWYSQCR fold5_WT_idx010518 test +nad+ CCCC(=O)Oc1ccc([N+](=O)[O-])cc1 MPSGENQFYVDKPSRGENYGAYVADELVEFTRKMFPLSYKKEDTFIAGLSMGGYGALINGLKYHETFSHIGAFSPGLMIDDIASRSELLSVTGWSMDFYGNSFGGIDTIKNSDKDYYYLIDQLLENKKEIPKIYLPIGTDDFLLESVRGFKSFVDKREVPLTYIEDDGGHEWDFWDKYVKNFLEWLPLEEKGNYLNSGNVAEHGFRDADAQKAQAALVAWFEETLKK fold5_WT_idx010640 test +5beta-androstane-3beta,17beta-diol O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1 MGFLRNRIVGITLAGAVALGSAGTGSAAMETAKKKEEPKVKNVIMMVMDGTSSSAPTLARWYKGEPLAMDQIVSGGVRTYSAESAITDSAPAATAMATGRKSNSSYIGVLPSKVNTPGVEKVREKDHYRPVANVLEGAKQKGKATGIIATSEIQHATPAGYSGHHKDRNNFEVLGEQQVYQNMDVVLGGGKESLQPGTKDKSREDGEDLVKVLKDKKYDFVETKDQLLKSKSKKIWGAFSQRDLAYDMDRRATHPEQPTIAEMTKKSIQTLSKDKDGFFLFVEGSKPDWAAHQNDPIGMISDVLAFDNAVKEALDFAKKDKHTMVIAVSDHGNSGISIGNSNTTKGYDTTPVSAYVDPLKKAKMTVEGATGKLKDDLSNIEEAAKLYGLDDLTPAEKEQLKSVKNKKEAASLFTKLLSNRANIGFTTGGHTGEDVFLYSYGPEKPQGLVENTDIAKTMAKAMGFNLDKLTNELFIEAKQAFKKAGASVTIDQKDPANPVLVAARKKAKAEMPVNKNIIRINGKEYELDSVIVESNGSFYVPKEAVQLFKKYAR fold5_WT_idx010724 test +5beta-dihydrotestosterone O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1 MPHQNRQGRWCRKGWAVVALTGSMSWMPLANAAEIKNVILMIGDGMGPQQVGMLETYANRAPDSIYQGRSTALYQLAKEGVVGASLTHPEDAVVVDSACSATQLSTGIFTGGEVIGIDSEGNRVETVLELAKRVGKATGLVSDTRLTHATPAAFAAHQPHRSLENAIAEDMLMTGPDVMLSGGLRHFVPYSVSEPGESAGSVETLMQGAWSPTSKRKDERNLLQEAADQGYGLAFTRDQMAALNGTKVLGLFANSGMADGISFRDSHDDPQRQQPTLHEMTQKALSMLEQDDDGFFLMVEGGQIDWAAHSNDAGTMLNELIKFDEAVQGVFDWARDRDDTIILVTADHETGAFGFSYSSANLPAAQKKSGPAFADQDYAPNFNFGDFSILDSLYEQKQTYYELLSDFEALPQGERTPARLMAAVNGNSDFQITEAQAAEVLANKPNPYHVDGHSYLGVSEVPAVHDFDAFFPYNDRGNLLARALATQQNTVWGTGTHTHTPVNVFAWGPANDILPVSSILHHSEIGQYLKTVVAK fold5_WT_idx010725 test +nad+ N[C@H](COP(=O)(O)O)Cc1cnc[nH]1 MKKLDYHFHSHFSADSEELPRKHVTEAIAHGLEEICFTEHRDFYFPGMDFSLNLPEYFQEINRLQAEFKDKIKIKIGLEMGIDLRFKSEINQFIDSAPFDFVIASVHEIGDIEVYDGTEFYLQKIKEEAQREYLLACLDVVQNFENYNSFGHLDYVARYGPYTDKSIKFAENREILFEILRALASKEKALEINTRLFDDPKTEQFYSDLLINFKKLGGKFITLGTDSHIAKRDWLSIHKARTLIKKAGFHELATFSGMKIDKNKKSIKE fold5_WT_idx010751 test +glyoxylate O=C(O)C1(O)C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@H](O)COP(=O)(O)O)O1 MQQKLENIKFVITDVDGVLTDGQLHYDANGEAIKSFHVRDGLGIKMLMDADIQVAVLSGRDSPILRRRIADLGIKLFFLGKLEKETACFDLMKQAGVTAEQTAYIGDDSVDLPAFAACGTSFAVADAPIYVKNAVDHVLSTHGGKGAFREMSDMILQAQGKSSVFDTAQGFLKSVKSMGQ fold5_WT_idx010802 test +nadh Cc1cc(=O)oc2c(F)c(OP(=O)(O)O)c(F)cc12 MPPSPLDDRVVVALSRPVRPQDLNLCLDSSYLGSANPGSNSHPPVIATTVVSLKAANLTYMPSSSGSARSLNCGCSSASCCTVATYDKDNQAQTQAIAAGTTTTAIGTSTTCPANQMVNNNENTGSLSPSSGVGSPVSGTPKQLASIKIIYPNDLAKKMTKCSKSHLPSQGPVIIDCRPFMEYNKSHIQGAVHINCADKISRRRLQQGKITVLDLISCREGKDSFKRIFSKEIIVYDENTNEPSRVMPSQPLHIVLESLKREGKEPLVLKGGLSSFKQNHENLCDNSLQLQECREVGGGASAASSLLPQPIPTTPDIENAELTPILPFLFLGNEQDAQDLDTMQRLNIGYVINVTTHLPLYHYEKGLFNYKRLPATDSNKQNLRQYFEEAFEFIEEAHQCGKGLLIHCQAGVSRSATIVIAYLMKHTRMTMTDAYKFVKGKRPIISPNLNFMGQLLEFEEDLNNGVTPRILTPKLMGVETVV fold5_WT_idx010811 test +nadph N[C@H]1[C@H](O)[C@@H](COP(=O)(O)O)OC(O)[C@@H]1O MLLSKKSEYKTLSTVEHPQYIVFCDFDETYFPHTIDEQKQQDIYELEDYLEQKSKDGELIIGWVTGSSIESILDKMGRGKFRYFPHFIASDLGTEITYFSEHNFGQQDNKWNSRINEGFSKEKVEKLVKQLHENHNILLNPQTQLGKSRYKHNFYYQEQDEINDKKNLLAIEKICEEYGVSVNINRCNPLAGDPEDSYDVDFIPIGTGKNEIVTFMLEKYNLNTERAIAFGDSGNDVRMLQTVGNGYLLKNATQEAKNLHNLITDSEYSKGITNTLKKLIGS fold5_WT_idx010869 test +3-phosphohydroxypyruvate O=[N+]([O-])c1ccc(OS(=O)(=O)O)cc1 MQKISIIFNLFLSLGCLAFTFNGSASETKNEWITLGTMAGPIPNAKHSQPANAMLVNGNTYVVDAGDGTAGQLAKVGLDIKNVDAVFLSHLHFDHTGGLPAILSLRWQTSARNELVVYGPPGTQQTVDGIFEYMTYGTLGHYGVPGQVPAPANTNIKVVEVEDGTQLKLPDFTVDVIRNSHYSWPKGSEEWKKFQALSFKFSLQDYTVVYTGDTGPSSAVEKLSSGVDLLVSEMMDIDHTVNMIKETNPQMPKGKFIGIHKHLSKHHLSPKQVGELAKAANVGSLVITHMAPGLDTQAEIDFYTKQVASEYKGPISVAQDLNRYELKR fold5_WT_idx010919 test +nad+ CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl MQPKIYWIDNLRGIACLMVVMIHTTTWYVTNAHSVSPVTWDIANVLNSASRVSVPLFFMISGYLFFGERSAQPRHFLRIGLCLIFYSAIALLYIALFTSINMELALKNLLQKPVFYHLWFFFAIAVIYLVSPLIQVKNVGGKMLLVLMAVIGIIANPNTVPQKIDGFEWLPINLYINGDTFYYILYGMLGRAIGMMDTQHKALSWVSAALFATGVFIISRGTLYELQWRGNFADTWYLYCGPMVFICAIALLTLVKNTLDTRTIRGLGLISRHSLGIYGFHALIIHALRTRGIELKNWPILDIIWIFCATLAASLLLSMLVQRIDRNRLVS fold5_WT_idx010927 test +d-mannitol NC1C(O)O[C@H](CO)C(O[C@@H]2O[C@H](CO)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@H](O)C2N)C1O MRYLATAAVLAGAGLASAYSVPANLQQIYNKHKTGTCQNKLQDGFSDGISGPGTSAYCGDIQGAIFLHSSANGGQYDNMDIDCDGANNSGGDCANDPSGQSMTAFMDTVKQYGISDLDANIHPYVVFGNSGSSPTFDPQQYGMQPLSVMAVVCNNQLFYGVWGDTNGDIATGEASISLAKLCFPNDGITGDNGHDQDDVLYIGFTGQDTVPGASAAWTASDTSTFEESIKGLGDRLVAKLSA fold5_WT_idx011003 test +l-mandelate O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO MLMKYAHHFHAYQPGDIVHVKDGDGSRPIEYEERRSPVAIRIRGEEVRGENWTRAMLYSYEHIADTLSRMEGVSIDIEPFTFLMLLRYRRRAFEDTVELLQRFDAVPTTPFHPIVPHLDEFEQRILARVSFDFYAPLIGKKPVIGYWLPEAVITRKTAEIVESSTDRRLVFLLDERQLLYDFPQAKHSCNRYSSSFVFGREWSLSDAFAFNTLDVPGLVERTLSYRDDHKENLGVPYLVFTASDLESLLGNPEQLDRFTAWMDGLKGRGVERVSAMEFVAKKLSGEFRRLDGECSFEMPVKDYSSWSDYFDLSLDGKTSDSRWLGYRRADGRVFAREARGKGISQLWKVAFTRLFEELNRTVRLGVLKGLAELNALSEEFLVRYARVFFRDYYDHFGLETSMDYVLEPANGDEKALRLGRIYYLMLLANHSCPRFWENLDTRVAFGNISTMAKALIELMRYFDGSELQGFFIEAYLKLLNFDKLYHLWNLSAMPPLEGWETSWRAWEEALKPEVPNSGYNVVTRAALYVGKRDLRGELRNLIGHYNLDWAVADTGHIPGEVHGDWENREWCEHRL fold5_WT_idx011013 test +benzyl alcohol COc1cc2c(=O)c(-c3cc4c(cc3OC)OCO4)coc2cc1O[C@@H]1O[C@@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O MHAMTFKAILLLGLLALVSTSASIAFAKEVRATITEVPPFNRNSFPSDFIFGTAASSYQYEGEGRVPSIWDNFTHQYPEKIADGSNGDVAVDQFHHYKEDVAIMKYMNLDAYRLSISWPRILPTGRASGGINSTGVDYYNRLINELLANDITPFVTIFHWDLPQALEDEYGGFLNHTIVNDFRDYADLCFNLFGDRVKHWITVNEPSIFTMNGYAYGIFAPGRCSPSYNPTCTGGDAGTEPDLVAHNLILSHAATVQVYKKKYQEHQNGIIGISLQIIWAVPLSNSTSDQKAAQRYLDFTGGWFLDPLTAGQYPESMQYLVGDRLPKFTTDEAKLVKGSFDFVGINYYTSSYLTSSDASTCCPPSYLTDSQVTFSSQRNGVFIGPVTPSGWMCIYPKGLRDLLLYIKEKYNNPLVYITENGMDELDDPSQSLEESLIDTYRIDSYYRHLFYVRSAIGSGANVKGFFAWSLLDNFEWNEGFTSRFGLNFVNYTTLTRYHKLSATWFKYFLARDQEIAKLDISAPKARWSSSTMIKEEKRKPKWAIQAF fold5_WT_idx011031 test +2,4-hexadienal Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)ccc12 MSWQKCSSGGSCTTVQGEVVIDSNWRWVHDKNGYTNCYTGNEWNTTICSDAKSCAANCALDGADYSGTYGVTTSGNALTLKFVTKGSYSTNIGSRLYMMASSTKYQMFTLLGNEFTFDVDVSKLGCGLNGALYFVAMDEDGGMSKYSANKAGAKYGTGYCDAQCPRDLKFINGQANSAQWTPSSNDQNAGVGQYGSCCAEMDIWYANSISAAVTPHPCETVEQHQCEGDSCGGTYSGDRYGGDCDPDGCDFNAYRQGVKDFYGPSMTVDTTKKFTVVTQFIKGSDGELSEIKRFYVQDGKVIENANSTIPNNPGNSITPDFCKAQKVAFGDRDVFNEKGGFPQFSKAVQTPMVLVMSLWDDHYANMLWLDSTYPVDADPSEPGKARGTCDTSSGVPKDVEANQASNQVIYSNIKFGPIGSTFKQS fold5_WT_idx011041 test +d-sorbose O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 MDSNGYLVVGVVAFALPCSFRVSLTDSVPLFSPVHDAASLTRNSFPAGFIFGAGSSAYQFEGAAKEGGRGPSIWDTFTHNHPEKIRDGANGDVAVDQYHRYKEDVKIMKDMNLDSYRFSISWPRILPKGKLSGGVNQEGINYYNNLINELLANGVLPYATLFHWDLPQALEDEYGGFLSSHIVDDFQDYADLCFKEFGDRVKFWTTLNEPWLFSQGGYATGATAPGRCTGPQCLGGDAGTEPYIVTHNQILAHAAAVHVYKTKYQAHQKGKIGITLVSNWFIPLAENSTSDIKAARRAIDFQYGWYMEPLTKGEYPKNMRALVGSRLPKFTKWQAKLVNGSFDFIGLNYYSSGYINGVPPSNDKPNFLTDSRTNTSFERNGRPLGLRAASVWIYFYPRGLLDLLLYTKEKYNNPLIYITENGMNEFNDPTLSVEEALMDIYRIDYYYRHFFYLRSAIKAGANVKGFFAWSFLDCNEWFAGFTVRFGLNFVDYKDGLKRYPKLFAQWYKNFLKRN fold5_WT_idx011198 test +pyruvate OC[C@H]1O[C@@](CO)(OC[C@@]2(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O MISPLLKTLPLLAAVYAAELDLPNLSALNKRQDNSSASTECSLDQTVAPGNLTLCGNATLFTTFRPKARFIAPEGWMNDPMGLYQRADGSIHAGYQSHPKHIQWGNISQGAAYSSDFTSWTDFNGSEGYKTIWPSQIYDIRGVFDGSIIKEGIDGYPTILYTSTSFGPLGATLNEAEGTETQSLAYTTDDGASWIKLGYGAGQNPVIYEWPETNLTGFRDPYVFQSPRLEALLANTTSITNATGDHFATISGGVHGDGARLFLYRQHTTGEFIKWTYLGPLVTTGYKESYGEWSGNYGINFETAGVTRLNPAGAAWDNGSDTTAVDFVTFGTEQGRADHQNHWPLWAAVDYEVRDNGSIEAVIAYSGVQDWGRSYAYASFPVEGYRQVSVGWIYEDDDNVILAKQFGYQGAFTLFRDLFVKVVENVSPSTPGLFEQASWSTKNSTDGMSVTVTTLGQRVVPETLAAYKGNSTVSTLAPVMLNESAAAYTPFSSQPTDRFYALTGSFEFGLNTTAKAGFRVLASEEEYTDIWFDPASENLTVVRTASSLIKSFGNDTELAKVKLYEIVGAESKTLNLTVFVDGSVIEIYANDEVALSTRAYPWLANSTGAGLLADGTTAGDVVGVSGLELWDGLVDAWPARPANTSQGLVWDGPTAAMYGLFAGY fold5_WT_idx011243 test +guaiacol O=[N+]([O-])c1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1 MAANDLAPLITHLYTADPSAHSFNGKLYVYPSHDRETEIEDNDNGDQYDMNDYHVFSMEEMGGPVTDHGVALKAEDIPWVSKQLWAPDAAEKDGKFYLYFPARDKDGVFRIGVASSDKPEGPFTPEPEPIKGSYSIDPASFVDTDGQAYLYFGGIWGGQLQCWRSGKYDASAYTSMENSGDEDAIQPRVAKLTNDMKEFDGPIRNLAILDEHGQPLKAHDHDRRFFEAAWMHKYNGKYYFSYSTGDTHFLCYAIGDHPLGPFTYAGRILEPVVGWTTHHSIAEFKGKWYLFHHDASLSKGVNHLRCVKVREIFYDKDGKITLTPQ fold5_WT_idx011284 test +h2o2 OC[C@H]1O[C@@H](OC2[C@@H](CO)O[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ASSFEWFGSNESGAEFGSGNIPGVEGTDYTFPNTTAIQILIDAGMNIFRVPFLMERMIPTEMTGSLDTAYFEGYSEVINYITGKGAHAVVDPHNFGRYYGTPISSTSDFQTFWSTLASQFKSNDLVIFDTNNEYHDMDESVVVALNQAAIDGIRDAGATTQYIFVEGNAYSGAWTWTTYNTAMVNLTDPSDLIVYEMHQYLDSDGSGTSDQCVSSTVGQERVVDATTWLQSNGKLGILGEFAGGANSVCEEAVEGMLDYLAENSDVWLGASWWSAGPWWQDYIYSMEPPNGIAYESYLSILETYF fold5_WT_idx011307 test +reactive blue 5 CC(O)=N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O MKVRAIKSFLATTMAMTFLVSMGQGSILTKANTINNMKYVTEAFGAIPTEEQVSYQKEELTAFIHFGVNTFTGREWGDGTENPEIFNPTNLDADQWVKTLADAGFGRVILTAKHHDGFCLWDSAYTKHDVASSPWKNGKGDVVKEVSEACAKYNIKFGVYLSPWDQNSEHYGEGNGGDYNEFYMNQLRELLTNYGPIAEVWMDGAKGSNVKQEYNFEEWFALIKELQPECLIFSPQGPDIRWIGNEKGYAGEPCWSTIDIEKMKERENPTYLNNGEEGGSDWVVGESDVSIRPGWFYHESQDNEVKSLEKMMDIYFKSIGRNSVLLLNVPPNKEGKLHENDVNRLKEFGETIKELFNDDLALNKEVIVDSFANRDETYGANKIVDGDYDTYWAPDNSSKTGTIEIDLGGSKEFDVISLQEYIPLGQRVSSFNIEVLQGENWNKVYEGKTIGYKRLIRISPTKGEKIRINITGSLEVPLINNVGVYKQPISIELPSGPPAGLKVLNDDNKGNELEQFNFSDGWVYETIHGENDLGGDAHYTSKTNATVNIKFNGTKFFLSGTKDSGHGIMEISIDGENPVEVDLYSPNRKCKEIVFESEDLSDGEHEVTVKCTGRKNSSSRGTAAHIDGAYVLDNGGKGMVEFEKVGYEVSENIGTATFKVIRKGGSNGKLEVNYDTLAGTALNGVDYQTWSGTLAFNEGETEKTFDITIIDDKEKEEPKEFYLKLSDPIGGILGFNSRATVTINDDEQIKIETKDTGDGLHQFNFSGGWNKETDGAWTNNMNSTFSIKFRGKQISLIGAKDPNHGIYEISIDGGEFVEVDAYAESRVTNQVIYESEVLTSGEHILNFRLKGENPHGGRADGQLNYALVDTSEDNLVEPEMPTTDLNKDGKVDIGDLSLASKHYGENIKEYDINGDGVIDEFELNSITNDILK fold5_WT_idx011331 test +h2o2 O=[N+]([O-])c1ccc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)cc1 MSKSIARMTIDPQYQLADVDPRLFGSFIEHLGRAVYGGIYEPDHPSADEMGFRQDVLELVRELQVPIVRYPGGNFVSGYRWEDGVGPLASRPAQLDLAWRSLEPNRVGVNEFVEWAKRANSEVMMAVNLGTRGIDEAKQIVEYCNHPGGSYWSDLRKSHGYEQPHGIKVWCLGNEMDGPWQIGHKTAEEYGRIAEEAAKVMKWVDPSIELVACGSSGSKMPTFPDWERIVLEHTYDHVEYISMHSYYGNRENDLATYLAQSLDMDHFIRSVIATCDYVKAKKRSKKTINISFDEWNVWFHSNEADKQVAPWQVGPPLLEDVYTFEDALVVGCLLITLLRHADRVKMACLAQLVNVIAPIMTENGGVSWKQTIYYPFLHASRYGRGKVMHCSLQSPKYDCKEFTDVPLVESVAVWNQDIAELTIFAVNRSQDGGIELECDIRGFAQASVIEHTVLVHSDLKAANTKEEPQEVIPQHAQGAKVDGGLLFAPLPKLSWNVIRLRV fold5_WT_idx011344 test +guaiacol OC[C@@H]1OC=C(O)[C@H](O)[C@H]1O MPYLKRVLLLLVTGLFMSLFAVTATASAQTGGSFFDPFNGYNSGFWQKADGYSNGNMFNCTWRANNVSMTSLGEMRLALTSPAYNKFDCGENRSVQTYGYGLYEVRMKPAKNTGIVSSFFTYTGPTDGTPWDEIDIEFLGKDTTKVQFNYYTNGAGNHEKIVDLGFDAANAYHTYAFDWQPNSIKWYVDGQLKHTATNQIPTTPGKIMMNLWNGTGVDEWLGSYNGVNPLYAHYDWVRYTKK fold5_WT_idx011378 test +3-methylcatechol OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O MRIVNKKIIFFGDFGIDDAVALIYANKTCKLDILGIVAEYGNVSRDIVTENVYFLERYYATQVKIIEGASRPMTAEEPLFFPEIHGDHGLGPIIPPEMRICKRENFCELIKLIEPCPEDIIIVATGRLTTLATLFLLYPNIMDRICSYYIMGGAFLFPGNVTPVSEANFYGDPIAVNIVMKYAKNASIYPLNVTQGALITPEMANIIDKQGTGQAKLIKPMIDFYYENFYKKEYPGIGGSPIHDLLPFISFINDSIFEYKKSAVWISTTNDVTRGQSVADFRKIAEPTRFDDRPIQRIAVGFNYAAFKEEFMRTILKPDCP fold5_WT_idx011399 test +2-chloro-6-methylhydroquinone N=C(N)NCCC[C@H](N=C(O)[C@H](Cc1ccccc1)N=C(O)[C@@H]1CCCN1C(=O)[C@H](CO)N=C(O)[C@H](Cc1ccccc1)N=C(O)CN=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)C(=O)O MSDLLSVFLHLLLLFKLVAPVTFRHHRYDDLVRTLYKVQNECPGITRVYSIGRSVEGRHLYVLEFSDHPGIHEPLEPEVKYVGNMHGNEALGRELMLQLSEFLCEEFRNRNQRIVQLIQDTRIHILPSMNPDGYEVAAAQGPNKPGYLVGRNNANGVDLNRNFPDLNTYIYYNEKYGGPNHHLPLPDNWKSQVEPETRAVIRWMHSFNFVLSANLHGGAVVANYPYDKSFEHRVRGVRRTASTPTPDDKLFQKLAKVYSYAHGWMFQGWNCGDYFPDGITNGASWYSLSKGMQDFNYLHTNCFEITLELSCDKFPPEEELQREWLGNREALIQFLEQVHQGIKGMVLDENYNNLANAVISVSGINHDVTSGDHGDYFRLLLPGIYTVSATAPGYDPETVTVTVGPAEPTLVNFHLKRSIPQVSPVRRAPSRRHGVRAKVQPQARKKEMEMRQLQRGPA fold5_WT_idx011527 test +(3,5-dihydroxyphenyl)acetyl-coa Cc1c(C(O)=N[C@H](C(O)=N[C@H](C)[C@@H](O)[C@H](C)C(O)=N[C@H](C(O)=NCCc2nc(-c3nc(C(O)=NCCC[S+](C)C)cs3)cs2)[C@@H](C)O)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](OC(=N)O)[C@@H]2O)c2cnc[nH]2)nc([C@H](CC(=N)O)NC[C@H](N)C(=N)O)[nH]c1=N MSSSGLNSEKVAALIQKLNSDPQFVLAQNVGTTHDLLDICLKRATVQRAQHVFQHAVPQEGKPITNQKSSGRCWIFSCLNVMRLPFMKKLNIEEFEFSQSYLFFWDKVERCYFFLSAFVDTAQRKEPEDGRLVQFLLMNPANDGGQWDMLVNIVEKYGVIPKKCFPESYTTEATRRMNDILNHKMREFCIRLRNLVHSGATKGEISATQDVMMEEIFRVVCICLGNPPETFTWEYRDKDKNYQKIGPITPLEFYREHVKPLFNMEDKICLVNDPRPQHKYNKLYTVEYLSNMVGGRKTLYNNQPIDFLKKMVAASIKDGEAVWFGCDVGKHFNSKLGLSDMNLYDHELVFGVSLKNMNKAERLTFGESLMTHAMTFTAVSEKDDQDGAFTKWRVENSWGEDHGHKGYLCMTDEWFSEYVYEVVVDRKHVPEEVLAVLEQEPIILPAWDPMGALAE fold5_WT_idx011544 test +phenylacetyl-coa Cc1c(C(O)=N[C@H](C(O)=N[C@H](C)[C@@H](O)[C@H](C)C(O)=N[C@H](C(O)=NCCc2nc(-c3nc(C(O)=NCCCCNC(=N)N)cs3)cs2)[C@@H](C)O)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](OC(=N)O)[C@@H]2O)c2cnc[nH]2)nc([C@H](CC(=N)O)NC[C@H](N)C(=N)O)[nH]c1=N MSSSGLNSEKVAALIQKLNSDPQFVLAQNVGTTHDLLDICLKRATVQRAQHVFQHAVPQEGKPITNQKSSGRCWIFSCLNVMRLPFMKKLNIEEFEFSQSYLFFWDKVERCYFFLSAFVDTAQRKEPEDGRLVQFLLMNPANDGGQWDMLVNIVEKYGVIPKKCFPESYTTEATRRMNDILNHKMREFCIRLRNLVHSGATKGEISATQDVMMEEIFRVVCICLGNPPETFTWEYRDKDKNYQKIGPITPLEFYREHVKPLFNMEDKICLVNDPRPQHKYNKLYTVEYLSNMVGGRKTLYNNQPIDFLKKMVAASIKDGEAVWFGCDVGKHFNSKLGLSDMNLYDHELVFGVSLKNMNKAERLTFGESLMTHAMTFTAVSEKDDQDGAFTKWRVENSWGEDHGHKGYLCMTDEWFSEYVYEVVVDRKHVPEEVLAVLEQEPIILPAWDPMGALAE fold5_WT_idx011545 test +isoeugenol C[C@H](N)C(O)=N[C@@H](C)C(O)=N[C@@H](C)C(O)=N[C@@H](C)C(=O)O MKKVSTLDLLFVAIMGVSPAAFAADLIDVSKLPSKAAQGAPGPVTLQAAVGAGGADELKAIRSTTLPNGKQVTRYEQFHNGVRVVGEAITEVKGPGKSVAAQRSGHFVANIAADLPGSTTAAVSAEQVLAQAKSLKAQGRKTENDKVELVIRLGENNIAQLVYNVSYLIPGEGLSRPHFVIDAKTGEVLDQWEGLAHAEAGGPGGNQKIGKYTYGSDYGPLIVNDRCEMDDGNVITVDMNSSTDDSKTTPFRFACPTNTYKQVNGAYSPLNDAHFFGGVVFKLYRDWFGTSPLTHKLYMKVHYGRSVENAYWDGTAMLFGDGATMFYPLVSLDVAAHEVSHGFTEQNSGLIYRGQSGGMNEAFSDMAGEAAEFYMRGKNDFLIGYDIKKGSGALRYMDQPSRDGRSIDNASQYYNGIDVHHSSGVYNRAFYLLANSPGWDTRKAFEVFVDANRYYWTATSNYNSGACGVIRSAQNRNYSAADVTRAFSTVGVTCPSAL fold5_WT_idx011549 test +2-oxoglutarate CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O MKKHLISIAIAFSLSSLSLSSFSQSTQIKIERDNYGVPHIYASDTYSLFYGYGYAVAQDRLFQMEMAKRSTQGTVSEVLGKDYISFDKEIRNNYWPDSIHKQITQLSSKEQDILRGYADGMNAWIKQINAKPDDLMPKQFIDYDFLPSQWTSFDVAMIMVGTMANRFSDMNSEIDNLALLTALKDKYGEQMGVEFFNQINWLNNPNAPTTISSEEFTYSDSQKTKNITQLNQISDYRLTAPMFERTAKDATGKLIALSSQENNALIAQQYEQGGANGLAGYPTTSNVWLVGKTKASDAKAILLNGPQFGWFNPAYTYGIGLHGAGFNLVGNTPFAYPAILFGHNGQISWGSTAGFGDGVDIFAEQISPEDPNSYLHQGQWKQMLSRQETLNVKGEKPITFDVYRTVHGNVVKRDNTTHTAYSKARAWDGKELTSLMAWVKQGQAQNWQQWLDQAQNQALTINWYYADKDGNIGYVHTGHYPERQINHDPRLPVSGTGEWDWKGTQPFTNNPKVYNPKSGYIANWNNSPAKNYPASDLFAFLWGSADRVTEIDSRIEAYDKLTADDMWTILQQTSRVDLNHRLFTPFLTQATQGLPSTDNAVKLVSILQQWDGINQLSSDGKHYIHPGSAILDIWLKEMLKATLGQTIPAPFDKWYLASGYETTQEGPTGSLNISTGAKLLYESLLEDKSPIPQPIDLFSGQSRNDVIKKALNATYQKMRVKYGDNPANWQTPATALTFRENNFFGIPQALPQENFHQNEYHNRGTENDLIVFTEKGVNAWDVVAPGQSGFISPQGKPSPHYQDQLSLYQQFGKKPLWLDSEELTPHVESTETLIIER fold5_WT_idx011582 test +scopoletin CC(=O)C=O MTTVMNDKHPTPDPAEDNAFFPSAYSLSQFTASKSDLSGAHYPTPYQGGRWKILVVGADERYLMMDNGTFFSTGNHPVETLLPMYHLDKAGFSFDIATLSGNPVKFEWWAMPREDQEVNGLYSKYQSSFRQPLKLSDVIETALGEDSDYIGVFIPGGHGALMGLPDSQEVKAVLQWAMKQNKFIISLCHGPAAFLAVGDDPLFAGYKIVAFPDEMDAQTPSIGYMPGHLTWKFGEQLQAIGFELLNTGISGQVFQDRKMLTGDSPLAGNALGQLAAKALLAEVEQK fold5_WT_idx011610 test +l-ornithine CC(O)=N[C@@H](CCCN)C(=O)O MASSSKALIESIGSLDKDSYVSLLSKLIGESKFVQNNPPELIPQEDLIVKHVLDSLRPYSTETGGGPLVINHVAYHSGRGNLIVEYPGSVPGKILSFVGMHMDVVTANPDDWEFDPFSLSIDGDKLRGRGTTDCLGHVALVTELMKKLGQAKPALKSTVVAVFIASEENSSIPGVGVDMLVKDKLLDKLKSGPLYWIDTADKQPCVGTGGMIPWKLQFTGKLFHSGLAHKAINAMELAMEGLKEIQARFYRDFPPHPQEEVYGFATPSTMKPTQWCYPAGGINQIPGECTVSGDVRLTPFYDVKEVITKLQEYVDDINGNIERLETRGPVSKYVLPDENLRGRLTLSFDEASAGVACNLDSPGFHVLCKATEEVVGHVKPYSITGTLPLIRDLQDEGFDVQTSGYGLMATYHAKNEYCLLTDMCQGFDVFIRIISQLEQV fold5_WT_idx011664 test +nadh N=C([O-])NC(=O)O MNLTITHSLMTSTVLEQQAPLNLASFKHAYAYCSDPKDVLREIYHRIDIAGTHPVWISLLPLNVALDMLEQAMARKARGEELPLFGIPFGVKDNIDVFGLPTTAGCPEFSYMPQSHAFVVEQLIAAGAIPIGKTNLDQFATGLNGTRSPYGIPTCVFDERYISGGSSSGSAVAVGSGFVPFSLGTDTAGSGRVPAAFNNLVGIKPTKGTISTRGLVPAARSLDCISIFAHSVDDALTVARIASAYDAADSFSRQVQSSTWTERKWPARFTFGVPSASQLKFFDDMQAEGLFEEAIRKLEKMGGQCVRFDYTPFQETAELLYSGPWVAERLAAIQSFTDEHPGAIHPVVRDIILSAQDMSAADAFRGSYRLSELNRRTQALWQQIDVMLLPTAPTIYTVEDMLTDPVCLNSNLGFYTNFVNLMDLSAIAVPAGFRPDGLPFGITFIGQAFEDGTIASLGKAFMARDREESPWEALQESAIRIAVVGAHLSGQPLNHQLTGRGGTLHATTKTSAGYALYAINDSNPPKPGLLRDRNAAGYIEVEIWELSATAFGYFVAEIPPPLGIGTLTLEDGSQAKGFVCEPYAIEHATDITHYGGWRAYLADQ fold5_WT_idx011745 test +3,17-dihydroxy-9,10-seconandrost-1,3,5(10)-triene-9-one NC(CCSCC(N)C(=O)O)C(=O)O MALPSAFLNPFVPSPVTANPRTKFARVGKGFNVSCLIKTEQTKSAVTETGVSPATKEVNEPSLSTVLVNYSADWDPYNATSTPIYQTATFKMKSATEFGEYYYSRNANPTRHTLEALLAQIDNAKFAYCFSSGMTALTSVCELVSPGDEIVTVEDIYGGSYNFINNLIGRKEGIVVKHVNTSDLDEVKRNMSNKTKLVWLESPSNPQLRVSDIRSIAKIAHAYGAILFIDNSVMSPVLSNPLDLGADIVMHSATKFIAGNSSCIGGSIATNNEELGNKIHSFQKATGCALSPKDSWICLEGIKTMALRVQEKQRNAQLIAEFLASHPKVTEISYPGLQSDPGYELHNSQSKGPGSVISFKTGSLPLSKQIVEDTKYFSMTVSFGGVGSCICLPWYTSHSSIPDSQKLKVGLTRDLVRLSVGIEDVEDLVMDLQNVLSIQPQF fold5_WT_idx011749 test +progesterone O=C1Nc2ccccc2C1=O MTSTTPTILPALAAGLARGNIRVVDLTQTLSPSFPTLQLPSQFGQVQPFKIERISHYDASGPAWYWNNFSCGEHTGTHFDAPAHWITGRDYPGNSVDTIAPENFVAPAVVIDASAQVRENEDWLLTVDFLQAWEQRHGRIPAGAWVLFRTDWSLRVGDAAAFLNIREDGAHTPGPTQEAVEWLIGERNVHGFGVETINTDAGQSYAWPLAYPCHTLMHGANRYGLQCLKNLDQLPPRGAFILAAPLKIEGGSGSPLRVLALVE fold5_WT_idx011769 test +abieta-8,11,13-triene O=C(O)[C@@H]1CC(O)=NC(O)=N1 MNYLFKNGRYMNEEGKIVATDLLVQDGKIAKVAENITADNAEVIDVNGKLIAPGLVDVHVHLREPGGEHKETIETGTLAAAKGGFTTICAMPNTRPVPDCREHMEDLQNRIKEKAHVNVLPYGAITVRQAGSEMTDFETLKELGAFAFTDDGVGVQDASMMLAAMKRAAKLNMAVVAHCEENTLINKGCVHEGKFSEKHGLNGIPSVCESVHIARDILLAEAADCHYHVCHVSTKGSVRVIRDAKRAGIKVTAEVTPHHLVLCEDDIPSADPNFKMNPPLRGKEDHEALIEGLLDGTIDMIATDHAPHTAEEKAQGIERAPFGITGFETAFPLLYTNLVKKGIITLEQLIQFLTEKPADTFGLEAGRLKEGRTADITIIDLEQEEEIDPTTFLSKGKNTPFAGWKCQGWPVMTIVGGKIAWQKESALV fold5_WT_idx011771 test +nad+ CCOC(=O)[C@@](N)(CCCNC(=N)N)C(=O)c1ccccc1 MAPKRVVQLSLKMPTHAVCVVGVEAHVDIHSDVPKGANSFRVSGSSGVEVFMVYNRTRVKEPIGKARWPLDTDADMVVSVGTASKELKDFKVRVSYFGEQEDQALGRSVLYLTGVDISLEVDTGRTGKVKRSQGDKKTWRWGPEGYGAILLVNCDRDNHRSAEPDLTHSWLMSLADLQDMSPMLLSCNGPDKLFDSHKLVLNVPFSDSKRVRVFCARGGNSLSDYKQVLGPQCLSYEVERQPGEQEIKFYVEGLTFPDADFLGLVSLSVSLVDPGTLPEVTLFTDTVGFRMAPWIMTPNTQPPEELYVCRVMDTHGSNEKFLEDMSYLTLKANCKLTICPQVENRNDRWIQDEMEFGYIEAPHKSFPVVFDSPRNRGLKDFPYKRILGPDFGYVTREIPLPGPSSLDSFGNLDVSPPVTVGGTEYPLGRILIGSSFPKSGGRQMARAVRNFLKAQQVQAPVELYSDWLSVGHVDEFLTFVPTSDQKGFRLLLASPSACLKLFQEKKEEGYGEAAQFDGLKHQAKRSINEMLADRHLQRDNLHAQKCIDWNRNVLKRELGLAESDIVDIPQLFFLKNFYAEAFFPDMVNMVVLGKYLGIPKPYGPIINGRCCLEEKVQSLLEPLGLHCIFIDDYLSYHELQGEIHCGTNVRRKPFPFKWWNMVP fold5_WT_idx012188 test +nadp+ NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1N=CO MRYVGRTLGIGLNNGKPFAFYLLCSRSFPNRRAVVKGNGVYILNQTETENPYVSYPVVRLMEDYAVVTNGLHTDFIAQALEWERPRKALVHVLDALDYERDDYSTPRIAGIIQHGGRRGWLGFVGRDMLWMRELELEEGKAFLTATYNMEGFESIELAFSTPEELAEKVMELPFEHKVLAIGIVENEKGWELSFTPSL fold5_WT_idx012207 test +acetyl-coa N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 MNAIADVQSSRDLRNLPINQVGIKDLRFPITLKTAEGTQSTVARLTMTVYLPAEQKGTHMSRFVALMEQHTEVLDFAQLHRLTAEMVALLDSRAGKISVSFPFFRKKTAPVSGIRSLLDYDVSLTGEMKDGAYGHSMKVMIPVTSLCPCSKEISQYGAHNQRSHVTVSLTSDAEVGIEEVIDYVETQASCQLYGLLKRPDEKYVTEKAYENPKFVEDMVRDVATSLIADKRIKSFVVESENFESIHNHSAYAYIAYP fold5_WT_idx012211 test +butanoyl-coa N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 MYKYTSINKSDKIYETHNMEEKKKKGNNNNFSGLLNNEIDDNNKKEKLKNSISKMYSNHKNRENFNECEKEDLVVIDEKDNNKKKKKNMTNTFEQDNNYNMNDNKRLGSFFKINDKCESINENVNNINKQSLKDSILFDNINEKEYFNETKEENKEGNKSNDIEKINCMKVKKKTVKKNKKKINKIINNKNKISKSNDIEEQIINISKHIYKILNISKLPKCDILKRTNRRYAETFLYLTNGYNLDIEQIIKRSLYKRMYKNNSIIKVTGIHIYSLCKHHLLPFEGTCDIEYIPNKYIIGLSKFSRIVDVFSRRLQLQEDLTNDICNALKKYLKPLYIKVSIVAKHLCINMRGVKEHDAKTITYASYKAEKENPTVHSLNIDSSVENLN fold5_WT_idx012212 test +nad+ N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 MSTAPILYSPDGPEDLVLDPVEQAVADIAAGRPVVVVDDENRENEGDLVIAAEKATEEIVAFMMTECRGLICAPMEGEELDRLRLPQMVDDNTESMKTAFTVSVDAGAAHGVTTGISAADRATTLRLLAGGTAEPGDLVRPGHVFPLRARPGGVLVRNGHTEAAVDLARLAGLRPAGAIVEIAGEDGRMLRLPELIPFARKHGLTIISIEDLIAYRRSAEPTVRREAEVRLPTKHGEFTAYGYRSTVDGVEHIALVHGEIGDGEDVLVRVHSECLTGDVFGSQRCDCGPQLDASLDRIQAEGRGVVVYLRGHEGRGIGLMSKLRAYELQERGRDTLDANLELGLPADARDYGAGAQILADLGVRAVRLLTNNPDKSDALERHGITVTGREPMPVQAGEHNLRYLRTKRDRMGHDLPWLDTTPVSTCGNQ fold5_WT_idx012220 test +caffeoyl aldehyde O=P([O-])([O-])OP(=O)([O-])[O-] MSKKIHVVGHRNPDTDSICAAIAYARLKQRLGMDHVIPYRAGKINRETEFVLNAFGVEAPELLKDLHLRVKDMLNGPIPAVKPRTSLLEAWKIMKESNQKTLPVVDHTEQMIGMITVGDLSGSYIESMADHELESLHIPVENVIRTLNGRLLVGSAEQDLKGNVYVGAMRHETLEAYVGNGNIVLMGDRQTAQESVLRQGVSALILTGGATLAPELEDLARQQNCVVISVPYDTFTAARLLPMTAPVQNAMKTEGIVAFNEDDLISEVKEKMLETRFRNYPVLDEQGKVVGLISRYHLLSLSRKQVILVDHNEFGQAVVGTDQAQILEVVDHHRVGGIQTGEPILFRNEPVGSTCTIVAKCYRDWDVVPEKAIAGIMLGAILSDTVIFKSPTCTEIDRENATYLASIAGVDPKEFGVQMFKAASNLGERQVDELIEEDLKEFTMGELRVGIGQFSVMGLEGLDQLRAELSQRLEEIRGQRAMNYLMLMVTDLLEENTELFISGAKPEEIAKAFDKPLDKESIFLPGVLSRKKQVVPPLSKYFLQ fold5_WT_idx012304 test +prephenate N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 MQGRVLANNCKTMSNATERIACIDVGTNTALLLVADLDAAASNIVTVDHRQTIVRLGQNVDEYRMIHPEALDRLIACMTEYRNLCDGLGVQRILAVGTSALRDAANRDEVIAAVKGETGIEIRCISGDEEAALTFFGAVAGLPEVPEPFTVIDIGGGSTEIIMGTVEQVDSAVSINIGSVRMTERFCAAQPPSPEAFEAAKKEINRKLARSLPPFFAGRQQVFGVAGTLTTIAQVCLGDRHFDAAKVQGYRLEYDAVHELLDRLRAMKLNEIVALGIPEGRADVFTMGVLILHQFMRMLGVGSLTVSIQGLRYGVAQQELQKLLMLRNRT fold5_WT_idx012319 test +1-acenaphthenol O=P([O-])([O-])OP(=O)([O-])OP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+].[Na+] MTAVVNEFLKRGVRALAARQDSVLVMGNEGGDMDTVIGSIFLAMYLEKRDVFGVGSYVPVLNFEKDDLPLRQDVVKLLSRHNVSTDSIYSVKQSGNGVDFLDLHQMKLPIVLYDHNKLSPEQVYLGERIVGVVDHHEDEQLYVDQTKCLRRICKTGSACTLVAELFNEAGLEVPCPELLLAPIVVDTVNFEPSQKRVTERDILASRLLVGRDDCGDYLTGMFKELMAWKNDIHCLTVPQHLRRDYKNFEFPFISAENKILRVGISSISCRSDELLSVHGVSSVSSNCIEFIKQRSIDMLLLTFAGERTPGSYCRQLGVVAKDEGLAALQAYCKKSPSGLDFTLLEDVTVNEWAFSIYELSDPSVSRKKLVPSLTSFLSVWNNL fold5_WT_idx012321 test +pyruvate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MISASRAAAARLVGAAASRGPTAARHQDSWNGLSHEAFRLVSRRDYASEAIKGAVVGIDLGTTNSCVAVMEGKQAKVLENAEGARTTPSVVAFTADGERLVGMPAKRQAVTNPNNTFYATKRLIGRRYDDPEVQKDIKNVPFKIVRASNGDAWVEAHGKLYSPSQIGAFVLMKMKETAENYLGHTAKNAVITVPAYFNDSQRQATKDAGQISGLNVLRVINEPTAAALAYGLDKSEDKVIAVYDLGGGTFDISILEIQKGVFEVKSTNGDTFLGGEDFDQALLRHIVKEFKRETGVDLTKDNMALQRVREAAEKAKCELSSSVQTDINLPYLTMDSSGPKHLNMKLTRAQFEGIVTDLIRRTIAPCQKAMQDAEVSKSDIGEVILVGGMTRMPKVQQTVQDLFGRAPSKAVNPDEAVAIGAAIQGGVLAGDVTDVLLLDVTPLSLGIETLGGVFTKLINRNTTIPTKKSQVFSTAADGQTQVEIKVCQGEREMAGDNKLLGQFTLIGIPPAPRGVPQIEVTFDIDANGIVHVSAKDKGTGREQQIVIQSSGGLSKDDIENMVKNAEKYAEEDRRKKERVEAVNMAEGIIHDTETKMEEFKDQLPADECNKLKEEISKMRELLARKDSETGENIRQAASSLQQASLKLFEMAYKKMASEREGSGSSGTGEQKEDQKEEKQ fold5_WT_idx012488 test +l-lysine O=C([O-])Cc1c[nH]c2ccccc12 MEFKKNQTPTWPPTTEEKEESGFIDREVKGQPSTERNKKIKQRYLDARLMLDPEFSILFTKKWRECDGQPVLIRHAKAYAYALENVTPSILPDELIVMQKTRYTRGAPVHLQYSQQFYPIMLSHAESLEDKKIYDIGMGGGRKHVEIKGLKQCGIYAIKDEDVQPLLDACNYWKGKCIDESAEKFINENMPDAETFNNGYKVNMWPLSVVSIMEGRWVPAYDIIVERGLEDVINECKEHIANTLPTTYDVAEKILFWRASIISCEAVINWAKNYAKKAREDADTETDITRKKELLNIAEMLEWVPAKPARNFMEALQSAWIGHIAVGQDCSVVGLSPGRWGQLLYPYYKKDLEKGKLTRAQVIEAMEQIRIKFSGNEYIAPRAWSAMASGNAYQHLVVGGVNKNGLPAENDLEFDILQAGINMQTIQPTLGVQVSSKTSNKLMMKAAECCKSGGGYPAFFNNDVSIQHLLIDESEEDITLEDARDVAIAGCVEIGTQGTSHGITHPAFFNEPKILEIVLNDGVDPRTNVRCYDPLGEIDSYEKLWDAWCKVESKYLKFYMDSWNYTVQMRREINPLVFSSVLMKDCIKTGRPMDENGCRYNKSVTLLNSGMVNVANSFAAIKKCVFEENLFTMDELKQSLKENFGYEKSDNRTSMLEQKRIDMKWAKIHKLCLDAPKFGNDDDYVDSIFVDLWQHYKDVVSKQTTYLGYHWVPAALSISSHGPFGRVCGATPDGRLAGVTLTDGILSATPGTDVNGPIALLNSGIKLDCTDMRSVQLNMKFHPNAVKGTEGSHHLVDLIRGYFSKGGYHIQFNIVDSKMLRDAQAHPENYRDLIVRVAGFSAYWVELGKPIQDEIIARTEYGTSV fold5_WT_idx012581 test +2-phenylethylamine N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O MTPEQFRQYGHQLIDLIADYRQTVGERPVMAQVEPGYLKAALPATAPQQGEPFAAILDDVNNLVMPGLSHWQHPDFYGYFPSNGTLSSVLGDFLSTGLGVLGLSWQSSPALSELEETTLDWLRQLLGLSGQWSGVIQDTASTSTLVALISARERATDYALVRGGLQAEPKPLIVYVSAHAHSSVDKAALLAGFGRDNIRLIPTDERYALRPEALQAAIEQDLAAGNQPCAVVATTGTTTTTALDPLRPVGEIAQANGLWLHVDSAMAGSAMILPECRWMWDGIELADSVVVNAHKWLGVAFDCSIYYVRDPQHLIRVMSTNPSYLQSAVDGEVKNLRDWGIPLGRRFRALKLWFMLRSEGVDALQARLRRDLDNAQWLAGQVEAAAEWEVLAPVQLQTLCIRHRPAGLEGEALDAHTKGWAERLNASGAAYVTPATLDGRWMVRVSIGALPTERGDVQRLWARLQDVIKG fold5_WT_idx012620 test +norepinephrine C[C@@](O)(CCOP(=O)(O)OP(=O)(O)O)CC(=O)O MAAGKNWVLTVTAQTPTNIAVIKYWGKRDEDLILPINDSISVTLDPDHLCTTTSVAVSPAFTHDRMWLNGKEVPLSGVRYQNCLKELRSLANDVEEEEKGIKISKKDWEKLHVHIVSYNNFPTAAGLASSAAGLACLVFSLAKLMNVKEDNSRLSAIARQGSGSACRSLYGGFVKWIMGKEENGSDSIAVQLADEKHWDDLVIIIVVVSSRQKETSSTSGMRETVETSALIQHRAKEVVPKRIIQMEEATKNRDFPAFSRLACADSNQFHAVCLDTLPPIFYMKDTSHRIISCVEKWNRFEGTPQVAYTFDAGPNAVLISHNRKTAAQLLQRLLFYFPPQSEADLNSYVIGDKSILQDAGIQDLKDIEALSPPPEIEDNIPSQKYRGDVSYFICTRPGRGPVVLSDESRSLINPETGLPK fold5_WT_idx012628 test +nadph C=C(OP(=O)(O)O)C(=O)O MSLSESLAKYGITGATNIVHNPSHEELFAAETQASLEGFEKGTVTEMGAVNVMTGVYTGRSPKDKFIVKNEASKEIWWTSDEFKNDNKPVTEEAWAQLKALAGKELSNKPLYVVDLFCGANENTRLKIRFVMEVAWQAHFVTNMFIRPTEEELKGFEPDFVVLNASKAKVENFKELGLNSETAVVFNLAEKMQIILNTWYGGEMKKGMFSMMNFYLPLQGIAAMHCSANTDLEGKNTAIFFGLSGTGKTTLSTDPKRLLIGDDEHGWDDDGVFNFEGGCYAKVINLSKENEPDIWGAIKRNALLENVTVDANGKVDFADKSVTENTRVSYPIFHIKNIVKPVSKAPAAKRVIFLSADAFGVLPPVSILSKEQTKYYFLSGFTAKLAGTERGITEPTPTFSSCFGAAFLTLPPTKYAEVLVKRMEASGAKAYLVNTGWNGTGKRISIKDTRGIIDAILDGSIDTANTATIPYFNFTVPTELKGVDTKILDPRNTYADASEWEVKAKDLAERFQKNFKKFESLGGDLVKAGPQL fold5_WT_idx012729 test +5,10-methenyltetrahydrofolate O=Cc1ccccc1 MRNPGASFLIKHFLVLSLFLCAGTAHNPPEIVRHIVFNRYKSQLSQKQIDQIIADYGNLQNIAPEMKEWKWGTDLGPAVEDRADGFTHAYESTFHSVADFLNFFYSPPALEFAKEFFPACEKIVVLNYIINETFPYTWALPNKYVVT fold5_WT_idx012783 test +n6-(2-isopentenyl)adenine O=P(O)(O)OC[C@@H](O)[C@@H](O)c1c[nH]c2ccccc12 MAFALKAAAAGSASFSAAGPRRRAAATGRVSFRSAAPVVAVRAAAAAAAAVAEDKRSISGTFAELRQQGKTALIPFITAGDPDLATTAKALRILDACGSDVIELGVPYSDPLADGPVIQASATRALAKGTTFEDVISMVKGVIPDLSCPVALFTYYNPILKRGVPNFMSIVKEAGVHGLVVPDVPLEETDVLRSEAAKNNLELVLLTTPTTPNERMEKIAQASEGFIYLVSTVGVTGTRANVSGKVQSLLQDIKKVTEKPVAVGFGVSTPEHVRQIAGWGADGVIIGSAVMKTLEEAASPEEGLKKLEQFAKNLKAALP fold5_WT_idx012840 test +nadph C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O MHADLAATTSREDFRLLAAEHRVVPVTRKVLADSETPLSAYRKLAANRPGTFLLESAENGRSWSRWSFIGAGAPTALTVREGQAVWLGAVPKDAPTGGDPLRALQVTLELLATADRQSEPGLPPLSGGMVGFFAYDMVRRLERLPERAVDDLCLPDMLLLLATDVAAVDHHEGTITLIANAVNWNGTDERVDWAYDDAVARLDVMTAALGQPLPSTVATFSRPEPRHRAQRTVEEYGAIVEYLVDQIAAGEAFQVVPSQRFEMDTDVDPIDVYRILRVTNPSPYMYLLQVPNSDGAVDFSIVGSSPEALVTVHEGWATTHPIAGTRWRGRTDDEDVLLEKELLADDKERAEHLMLVDLGRNDLGRVCTPGTVRVEDYSHIERYSHVMHLVSTVTGKLGEGRTALDAVTACFPAGTLSGAPKVRAMELIEEVEKTRRGLYGGVVGYLDFAGNADFAIAIRTALMRNGTAYVQAGGGVVADSNGSYEYNEARNKARAVLNAIAAAETLAAPGANRSGC fold5_WT_idx012850 test +4-nitrotoluene O=C=O MAPLCPSPWLPLLIPAPAPGLTVQLLLSLLLLVPVHPQRLPRMQEDSPLGGGSSGEDDPLGEEDLPSEEDSPREEDPPGEEDLPGEEDLPGEEDLPEVKPKSEEEGSLKLEDLPTVEAPGDPQEPQNNAHRDKEGDDQSHWRYGGDPPWPRVSPACAGRFQSPVDIRPQLAAFCPALRPLELLGFQLPPLPELRLRNNGHSVQLTLPPGLEMALGPGREYRALQLHLHWGAAGRPGSEHTVEGHRFPAEIHVVHLSTAFARVDEALGRPGGLAVLAAFLEEGPEENSAYEQLLSRLEEIAEEGSETQVPGLDISALLPSDFSRYFQYEGSLTTPPCAQGVIWTVFNQTVMLSAKQLHTLSDTLWGPGDSRLQLNFRATQPLNGRVIEASFPAGVDSSPRAAEPVQLNSCLAAGDILALVFGLLFAVTSVAFLVQMRRQHRRGTKGGVSYRPAEVAETGA fold5_WT_idx012897 test +methyl red O=C1C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]1O MKKILIINGPNLNLLGTREKEVYGTETLDDIAKKVAEEAAKLNVNIEFFQSNHEGDIIDKIHAARGNTDAIIINPGAYTHYSIAIRDAIKAVEIPTIEIHLSNIHAREEFRSHSVIAPVCVGQICGFGSNSYILGLNAAALL fold5_WT_idx012907 test +nadh O=C1C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]1O MADKLHILLLNGPNLNMLGTREPDKYGTLTLTEIVNRLNAEADALNVTLDHLQSNAEYALIDRIHQAKDTVDYILINPAAFTHTSVAIRDALLAVSIPFIEIHLSNVHAREPFRQHSYLSDIAAGVICGFGADGYSYALQTAVKRLSQSH fold5_WT_idx012912 test +nadph O=C1C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]1O MKPVIVKNVRIGEGNPKIVVPIVAPTAEDILAEATASQTLDCDLVEWRLDYYENVADFSDVCNLSQQVMERLGQKPLLLTFRTQKEGGEMAFSEENYFALYHELVKKGALDLLDIELFANPLAADTLIHEAKKAGIKIVLCNHDFQKTPSQEEIVARLRQMQMRQADICKIAVMPQDATDVLTLLSATNEMYTHYASVPIVTMSMGQLGMISRVTGQLFGSALTFGSAQQASAPGQLSVQVLRNYLKTFEQNK fold5_WT_idx012914 test +nitrite O=C1C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]1O MSELIVNVINGPNLGRLGRREPAVYGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEHVGT fold5_WT_idx012921 test +hydroxylamine O=C1C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]1O MAHLLLLHGPNLNLLGTREPEIYGRITLPQIDAALAERATAAGHGLSSLQSNAEHVLIERIHATPEDGTAFILINPGAFTHTSVALRDALLAVALPFVEIHLSNPYTREPFRHHSYLADKALGVVCGFGVDSYRIALEGVIARLGSDV fold5_WT_idx012933 test +5,5'-dithio-bis(2-nitrobenzoic acid) CC(=O)C=O MTVQTSKNPQVDIAEDNAFFPSEYSLSQYTSPVSDLDGVDYPKPYRGKHKILVIAADERYLPTDNGKLFSTGNHPIETLLPLYHLHAAGFEFEVATISGLMTKFEYWAMPHKDEKVMPFFEQHKSLFRNPKKLADVVASLNADSEYAAIFVPGGHGALIGLPESQDVAAALQWAIKNDRFVISLCHGPAAFLALRHGDNPLNGYSICAFPDAADKQTPEIGYMPGHLTWYFGEELKKMGMNIINDDITGRVHKDRKLLTGDSPFAANALGKLAAQEMLAAYAG fold5_WT_idx012957 test +hydrogen peroxide CC=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MAQTFELELPEFEYLTYRVEDGMGIVTISRPQALNALNQDLLIELASVTEVITQDPEVKVAIFTGEGKAFVAGADIAQIASLQDVFAAREFAIMGQSVFNEIAALPVPSIAAINGYALGGGLELALACDLRVASRNAKLGLPEVGLGIIPGFGGTQRLPRLVGRGRALDLIFTGRHVPAEEALGLGLVNRVGEDALQTAKELAAAILKNGPVALALAKEAVGRGENLDLQEALEVEADLFGLACATQDMREGTRAFLEKRPAQFKGE fold5_WT_idx012968 test +glutathione c1ccc2[nH]ccc2c1 MFEKGSLIPYLTAGDPSVEKTLEFLLAVEEFAGLIELGIPFSDPMADGKTIQESHYRALRNGFKLDDTFRILREFRRHSSTPVILMTYYNPVFRTGVKKFLGEAKASGADGILVVDLPVSHAGEFLDAAKEEGLKTVFLAAPNTPDERLREIDKASTGFVYLISLYGTTGARDRLPETAFEFVRRARKICNNKLAVGFGVSRREQVEELLKAGADGVVVGSALIELISRSENPVEELRRKVAELSGYSRAL fold5_WT_idx012997 test +ubiquinone-1 O=C([O-])C(=O)C[C@H](O)[C@@H](O)C(=O)[O-] MTPQDLKDVMSSGLLSFPVTDFDAQGNFNAKGYAARLEWLAPYGASALFAAGGTGEYFSLYGEEYGQIIKTAVDTCRGKVPIIAGAGGPTRTAIAHAQEAERLGAHGILLLPHYLTEAGQEGLIAHVEQVCKSVKFGVIVYNRDRTRFTPESLAILAERCPNLVGFKDGMGNIETMSSIFMKMGDRFAYLGGLPTAEVYAAAYKALGTPVYSSAVFNFIPRTAMAFYEAVRTDDMATQHKLLKEFFMPYLKIRNRVEGYGVSIIKAGAKLVGHDAGPVRAPLTDLKPAEMEELKVLIDKLGPQ fold5_WT_idx013008 test +sulfite N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2[nH]1 MSQTRKKAIITGISGQDGAYLTKLLLDKGYEVTGTYRRTSSVNFWRIAELGVDTHPNLTLVEHDLTDAGSSLRLLERTQPDELYNLAAQSFVGVSFDQPATTAEVTGIGPLNLLEAIRVVSPKTRFYQASTSEMFGKVQAIPQTETTAFYPRSPYGVAKLYAHWMTVNYRESYGLFGSSGILFNHESPLRGREFVTRKITDTVAKIRLGKATKLELGNLDAKRDWGFALEYVEGMWRMLQADEPDTYVLATNRTETVRDFVRMAFAAAGYQIEWTGKGEQERGLDASTGNVLVEVNPKFYRPAEVDLLIGCADKAKSKLGWAPKTTLEQLCQMMVEADLTRNQHHDTF fold5_WT_idx013013 test +sulfite N[C@H](CCC(=O)O)C(=O)O MTISFLLRSCLRSAVRSLPKAALIRNTSSMTEGLQPASVVVLPRSLAPAFESFCQGNRGPLPLLGQSEAVKTLPQLSAVSDIRTICPQLQKYKFGTCTGILTSLEEHSEQLKEMVTFIIDCSFSIEEALEQAGIPRRDLTGPSHAGAYKTTVPCATIAGFCCPLVVTMRPIPKDKLERLLQATHAIRGQQGQPIHIGDPGLLGIEALSKPDYGSYVECRPEDVPVFWPSPLTSLEAVISCKAPLAFASPPGCMVMVPKDTASSASCLTPEMVPEVHAISKDPLHYSIVSAPAAQKVRELESTIAVDPGNRGIGHLLLKDELLQAALSLSHARSVLVTTGFPTHFNHEPPEETDGPPGAIALAAFLQALGKETAMVVDQRALNLHMRIVEDAIRQGVLKTPIPILTYQGRSMEDARAFLCKDGDPKSPRFDHLVAIERAGRAADGNYYNARKMNIKHLVDPIDDIFLAAQKIPGISSTGVGDGGNELGMGKVKAAVKKHIRNGDVIACDVEADFAVIAGVSNWGGYALACALYILNSCQVHERYLRRATGPSRRAGEQSWIQALPSVAKEEKMLGILVENQVRSGVSGIVGMEVDGLPFHDVHAEMIRKLVGATTVHM fold5_WT_idx013015 test +chlorate O=C(O)C(=O)CC1(C(=O)O)C=CC(O)C=C1 MGNKKLMKMATRSSMSLPMCKSNLNTNFAIFNSDVTGYRRTFDSGRRCPQLHKFFTINCKLKHRHARGALGSGDHNTQNYNAQAFGLQRISQNENGDLEFTVRDSNTLPKPLSLSDQSLPVSQGSQLRVAYQGVPGAYSEAAAAKAYPNCEAVPCEQFETAFEAVELWLVDRAVLPIENSLGGSIHRNYDLLLRHRLHIVGEVQFAVHHCLLGVRGVKREELHRVLSHPQALAQCEHTLSKLGVIREAVDDTAGAAQFVALNKLRDTGAVASARAAEIYDLDILAKDIQDDCDNVTRFLMLAREPIIPRVDRPFKTSIVFTLEEGPGVLFKALAVFAMRDINLTKIESRPQRKRPLRVTDDSSNGSAKYFDYLFYVDFEASMADAQAQNALGHLQEFATFIRVLGSYPMDVSPSD fold5_WT_idx013016 test +dtdp-3-amino-3,4,6-trideoxy-alpha-d-glucose N[C@@H](CCOP(=O)(O)O)C(=O)O MTVPPTATHQPWPGVIAAYRDRLPVGDDWTPVTLLEGGTPLIAATNLSKQTGCTIHLKVEGLNPTGSFKDRGMTMAVTDALAHGQRAVLCASTGNTSASAAAYAARAGITCAVLIPQGKIAMGKLAQAVMHGAKIIQIDGNFDDCLELARKMAADFPTISLVNSVNPVRIEGQKTAAFEIVDVLGTAPDVHALPVGNAGNITAYWKGYTEYHQLGLIDKLPRMLGTQAAGAAPLVLGEPVSHPETIATAIRIGSPASWTSAVEAQQQSKGRFLAASDEEILAAYHLVARVEGVFVEPASAASIAGLLKAIDDGWVARGSTVVCTVTGNGLKDPDTALKDMPSVSPVPVDPVAVVEKLGLA fold5_WT_idx013090 test +(r)-reticuline CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O MTDPAVTPLAFSIPQLYCPFPTAIHPEVDTLTRAGMDFMTHHGFCNTEADRLVVANIDAGAIVARWYPNPDFPVDRLQMVTDFLYLYFLIDDLRFEVINSDTGLAGPIALFAQHLDLWEYPQAHRREELDLFHQAIHDLASRMAELTTPTKAARMRRSINGWFLALLREIALFNDDHAVMAEEYLPIRVVTVASRLMIDVNGFICPAEVPGDEWYSLKVQAAAEAAMSVCLYDNELYSAGKEQWLKSRATAHDRRPRNLVALIQAQTGGSTEHALQEVAEYRNRTVCLYLNLRSQLEKTASPALLAYLSVLDGVISGNLDAHATSSRYHNPDGHHPHAIAFTPLRTTDECSARAHTPIAPPIAWWWEQLDQ fold5_WT_idx013120 test +s-adenosyl-l-methionine O=C(CO)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MPSTGSTPILAHDVKSPHRGSLALDGGKTGYRVTVHREDRYEIIIGRGTLARLGELLRPVMAANEADSAVIITDNHVGPLYAELVTKRISATGAPVQCIVIPAGEPSKSIAQAHRLWDELRSRSVRRRTFLVALGGGVLCDLVGFVATTYLRGIPYVNVATSLMGQVDGAIGGKVGVDHSTGKNLIGGFYHPDLVVIDPSCLATLPLAEVINGLAEAVKVALIGTPGLFEQLERLPMSTAWPLDQAAPERLIEGLGPIIPAAIGKKLELLAPDPFEQDLRRLLNLGHSVGHGLEAATHFVRYRHGEAVAIGTATVTAISTGLGLTSVDTLRRILRLLQKLRLPVTVPDDLREVVWQHLETARLVRNGRLLLVMPTAIDHSVIIDDITRGQYDAACQLVAQEAPACG fold5_WT_idx013125 test +salicoyl-coa N[C@@H](CCSC[C@H](N)C(=O)O)C(=O)O MPIKRLDTVVVNTGSQNDQHSASVPPVYLSTTFKVDLNNEDAQNYDYSRSGNPTRSVLQHQIGKLYRVPQENVLAVSSGMTTLDVILRGLVLLNGTDNHTPTIIAGDDLYGGTQRLLNFFKQQSHAVSVHVDTSDFEKFKTVFQSLDKVDCVLLESPTNPLCKVVDIPRILRFVKCISPDTTVVVDNTMMSGLNCNPLQLNPGCDVVYESATKYLNGHHDLMGGVIISKTPEIASKLYFVINSTGAGLSPMDSWLLVRGLKTLGVRLYQQQRNAMILAHWLENSCGFKPTRTNKATKTRFVGLRSNPDFKLHKSFNNGPGAVLSFETGSFEHSKRLVSSKKLSIWAVTVSFGCVNSLLSMPCKMSHASIDPELRKERDFPEDLVRLCCGIENIVDLKKDLLAAMVDADIIEVRENGKYLFNKLNKNLAVNTTIDDLHKPLSIYEEFYNQDLIRKDSELNIKSSKL fold5_WT_idx013291 test +cinnamyl alcohol C[N+](C)(C)[C@@H](Cc1cnc(S(=O)C[C@H](N)C(=O)O)[nH]1)C(=O)O MMLAQQWRDARPKVAGLHLDSGACSRQSFAVIDATTAHARHEAEVGGYVAAEAATPALDAGRAAVASLIGFAASDVVYTSGSNHAIDLLLSSWPGKRTLACLPGEYGPNLSAMAANGFQVRALPVDDDGRVLVDEASHELSAHPVALVHLTALASHRGIAQPAAELVEACHNAGIPVVIDAAQALGHLDCNVGADAVYSSSRKWLAGPRGVGVLAVRPELAERLQPRIPPSDWPIPMSVLEKLELGEHNAAARVGFSVAVGEHLAAGPTAVRERLAEVGRLSRQVLAEVDGWRVVEPVDQPTAITTLESTDGADPASVRSWLIAERGIVTTACELARAPFEMRTPVLRISPHVDVTVDELEQFAAALREAP fold5_WT_idx013322 test +coumaroyl-coa N[C@@H](CS)C(=O)O MGQACEKQTDVRASALELIGNTPLVALDRLYTGPGRLLAKCEFMNPGGSIKDRASYHMIQKARLRGELKPGDLVIEATSGNQGCGLAVACSVLGHPLTLTMSKGNTVQRAIHMEALGAKCIRVPQVEGTYGNVTNADLMAAKDKAISMQKETGAFFVKQFLNEDNIEAHYTSTGPEIWHQTAGRVNAFVTAVGTSGTFMGVSKFLKKQNPKIQCYVVEPDGCEPIKGKPITKASNTLQGSSYGVVPDLFKYDVMNDTITVTDEEAEEYMHLIGKKEGLYVGYTSGANVCAAVKLLKSGKLPKNAWVVTILFDTGLKYTPVPESLM fold5_WT_idx013336 test +peonidin 3-o-beta-d-glucoside S MGQACEKQTDVRASALELIGNTPLVALDRLYTGPGRLLAKCEFMNPGGSIKDRASYHMIQKARLRGELKPGDLVIEATSGNQGCGLAVACSVLGHPLTLTMSKGNTVQRAIHMEALGAKCIRVPQVEGTYGNVTNADLMAAKDKAISMQKETGAFFVKQFLNEDNIEAHYTSTGPEIWHQTAGRVNAFVTAVGTSGTFMGVSKFLKKQNPKIQCYVVEPDGCEPIKGKPITKASNTLQGSSYGVVPDLFKYDVMNDTITVTDEEAEEYMHLIGKKEGLYVGYTSGANVCAAVKLLKSGKLPKNAWVVTILFDTGLKYTPVPESLM fold5_WT_idx013341 test +isoniazid OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O MGVPLKKNKLNYSDLNNAFESELHAIADWWVDNTVDEIHGGFVGEMSVDNKVNATADKGIILNTRILWFFSEAALFTGNKRYAQMAERAYYYIVDHFLDTEHGGVFWALDYRGNVVNNRKQVYAQAFAIYGLSAYYRLTKQADVLAQAHAIFELTEANAQDENHQGYLEAFSNTWGRLDDMRLSEKDLNSPKSMNTHLHILEAYTALHIAAPSPKVSAAIKHCLELFDRYIINKANWHLRMFQDMDWEDVSASYSYGHDIECSWLMWEAVESLESEELHAHYKPAVIALAETCLEQGIGRYNEVLDAYNFETQTLVDERVWWVQAEALVGFLNAYHLAGEQRYLDAALNVWEFINSYQKDSVGGEWHWLSRLDLPHTGDCKMGPWKAPYHNGRAMMESIKLVQRIFGNNE fold5_WT_idx013453 test +lauroyl-coa OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O MGVPLKKNKLNYSDLNNAFESELHAIADWWVDNTVDEIHGGFVGEMSVDNKVNATADKGIILNTRILWFFSEAALFTGNKRYAQMAERAYYYIVDHFLDTEHGGVFWALDYRGNVVNNRKQVYAQAFAIYGLSAYYRLTKQADVLAQAHAIFELTEANAQDENHQGYLEAFSNTWGRLDDMRLSEKDLNSPKSMNTHLHILEAYTALHIAAPSPKVSAAIKHCLELFDRYIINKANWHLRMFQDMDWEDVSASYSYGHDIECSWLMWEAVESLESEELHAHYKPAVIALAETCLEQGIGRYNEVLDAYNFETQTLVDERVWWVQAEALVGFLNAYHLAGEQRYLDAALNVWEFINSYQKDSVGGEWHWLSRLDLPHTGDCKMGPWKAPYHNGRAMMESIKLVQRIFGNNE fold5_WT_idx013475 test +ribostamycin O=C(O)[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O MPSIEDELFPSTPGKFKIDRSNRQLHRCFASTSTMFLWALFLIALTASYLSFQSFVDSGSRYLTASWGGIQWEKQVRTSAQIHRSGGISVLVTGATGFVGSHVSLALRKRGDGVVGLDNFNNYYDPSLKRARRSLLSSRGIFVVEGDLNDAKLLAKLFDVVAFTHVMHLAAQAGVRYALENPQSYVHSNIAGLVNLLEICKAANPQPAIVWASSSSVYGLNEKVPFSESDRTDQPASLYAATKKAGEEITHTYNHIYGLAITGLRFFTVYGPWGRPDMAYFSFTRNILQGKPITIYRGKNRVDLARDFTYIDDIVKGCLGSLDSSGKSTGSGGKKRGAAPYRIFNLGNTSPVTVPILVDILEKHLKVKAKRNFVEMPGNGDVPFTHANISSARNEFGYKPTTDLETGLKKFVRWYLSYYGYNTKAKLVH fold5_WT_idx013536 test +sisomicin O=C(O)[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O MRVLEEDLFPSTPGKVKIERAGAMNRQLHRCFASTSTMFLWALFLVAMTASYLSFQSFVDTSSKYFAASWGGLHWERQIRASAVPRRPPGSAAGAGMSVLVTGAAGFVGTHCSLALRRRGDGVVGVDNFNAYYDPSLKKARRALLASHGVFVVEGDINDGRLLAKLFDVVPFTHVLHLAAQAGVRYAMENPASYVHSNVAGLVTLLEACKDADPQPAIVWASSSSVYGLNDKVPFSERDRTDQPASLYAATKKAGEEITHTYNHIYGLSITGLRFFTVYGPWGRPDMAYFSFTRNILQGKPITVYRGKDHVDLARDFTYIDDIVKGCLASLETAGKSTGTGGKKRGPAPYRIFNLGNTSPVTVPNLVSILEKHLRVKAKKNVVEMPGNGDVPFTHANISLAREQLGYKPTTNLDVGLKKFVKWYLSYYGYTRGGSKNSRQ fold5_WT_idx013538 test +l-gln-l-glu OC1OC[C@H](O)[C@H](O)[C@H]1O MTKLSFIEQGLRVLDIERQALFDIKQYVDDNFHQACQLMYDCSGRIIIIGMGKSGHIGHKIAATLASTGSPAFFVHPGEASHGDLGMITKNDVVMLISNSGETSEVLNIIPVLKRLGAKIISMTGNTQSTMATLANVHVCIKVEKEACSLGLAPTASTTATLAMGDAMAVALLEARGFTADDFALSHPGGSLGKRLLLTLKDVMHSGVNTPIITTSQTIKDALIEMTAKGLGMTAIVDDNQQLAGLFTDGDLRRILEQRVDIHTTSIDAVMTKSCTTATQDMLAAQALNIMEHKRINGLIIINEHNQPIGALNMQDLLKAGVL fold5_WT_idx013620 test +oxaloacetate O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O MSYQVKEVPTKPFDGQKPGTSGLRKRVKVFQQEHYTENFIQAIFDSIEPSGKTIVIGGDGRYFSPETVQTILKIGSANGVAKFIIGQDAILSTPAASNIIRKYKADGGILLTASHNPGGPNADFGIKYNMSNGGPAPEGVTNTIYEKTKTISTYRVIELAPIDLSKKGFFTYGPTNVEIIDSVSDYVQLLQSIFDFPLIKNFLQSHANDFKVLFDGMHGVTGPYGRAILVDALGLPASSVQNAVPLPDFGGGHPDPNLTYAHDLVARVEKENIQFGAASDGDGDRNMIYGKGAFVTPSDSVAIIADWAAEAIPYFKKGGVKGLARSMPTSAQIDYVAKKKGLECHVVPTGWKFFGNLMDAGRLSICGEESFGTGSDHIREKDGVWAVVAWLNILAYANQQTPNELVGIKELLSKHYAVYGRSFFSRYDYEEVSSEGAQKLVDALNQHIAAGSLAKTTHKSKSTGQEFSISGVSNFDYTDPIDHSVSKNQGQIISFADGSRVVFRLSGTGSQGATVRLYVERYVSADKGAAELNKDTQEGLKGLIEVALEISRLREFLDREKPTVIT fold5_WT_idx013662 test +glyoxylate O=P(O)(O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H]1O MRVVLIVLDSVGIGEMPDAHLYGDEGSNTIVNTAKAVSGLHLPNMAKLGLGNLDDIPGVEPVKPAEGIYGKMMEKSPGKDTTTGHWEIAGVILKKPFDLFPEGFPKELIEEFERRTGRKVIGNKPASGTEIIKELGPIHEKTGALIVYTSADSVFQIAAKKEIVPLEELYRYCEIARELLNEMGYKVARVIARPFTGEWPNYVRTPERKDFSLEPEGKTLLDVLTENGIPVYGVGKIADIFAGRGVTENYKTKDNNDGIDKTISLMKEKNHDCLIFTNLVDFDTKYGHRNDPVSYAKALEEFDARLPEIMHNLNEDDVLFITADHGCDPTTPSTDHSREMVPLLGYGGRLKKDVYVGIRETFADLGQTIADIFGVPPLENGTSFKNLIWE fold5_WT_idx013674 test +udp-glucuronic acid OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O MGVDPLWYKDAVIYQLHVRSFYDANDDGYGDFEGLRQKLPYLEALGVNTLWLMPFFQSPLRDDGYDISDYYQILPVHGSLEDFKRFLDEAHEMGLRVIVELVLNHTSIDHPWFQEARKPGSPMRDWYVWSDTPEKYKGVRVIFQDFETSNWTFDPVAGAYYWHRFYHHQPDLNWDNPEVEKAMQEVMFFWADLGVDGFRLDAIPYLYEREGTSCENLPETIAAVKRLRAALEKRYGPGKILLAEANMWPEETLPYFGEGDGVHMAYNFPLMPRIFMALRREDRRPIEAMLQETEGIPESAQWALFLRNHDELTLEKVTEEEREFLWEIYAPDPRFRINLGIRRRLMPLLGGDRRRYELLQALLLTLKGSPILYYGDEIGMGDNPFLGDRNGVRTPMQWYADRNAGFSRAPYHRLFLPPVSEGPYSYHFVNVEAQQDNPHSLLNFNRRLLALRKRYAQVFGQGTLTLLPVENRRILAYLRTYGEERLLVVANLSRYTQAFHLPLEAFQGLVPIELFSQNPFPPVTQPLYPMTLGPHGFTLFALALPETIRVSAPDWAEEVTPEMLPQVPMEEGLESLFVETMADERARAAFLKALVQWLGERSWLALKPQRGELYDALRFQKTSPLYLTLLQLEHHGRTLVFLPLAWDAEERESSGAFARTRPREGYLYELSQDAGFYALLLRRLKEGFQGRSLKAYYRGEHRGPVPEELTLLRPGLAAGDGVWLQLGLVQDGGLNRTLETLPRLDLPWILPPEGQLVWERGRERRVLALTGPLPEGKPQEAFALVQTLAAEGLARLRGQRLEEGGAGLLVEALRELESLARLLGVRLALLHQRLKQVEGEGEGVPLLGRGLGAFLEVSGELYLLALGPRGWGSPLEDLARMAYDLERAVELAWESLGEEEEGMSQAVGAFVVEALLGAYQDTVPEPLDLEAWPGVMASWAEVQLQREERSIRLRILRRWKERAR fold5_WT_idx013707 test +gallate OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O MGVDPLWYKDAVIYQLHVRSFYDANDDGYGDFEGLRQKLPYLEALGVNTLWLMPFFQSPLRDDGYDISDYYQILPVHGSLEDFKRFLDEAHEMGLRVIVELVLNHTSIDHPWFQEARKPGSPMRDWYVWSDTPEKYKGVRVIFQDFETSNWTFDPVAGAYYWHRFYHHQPDLNWDNPEVEKAMQEVMFFWADLGVDGFRLDAIPYLYEREGTSCENLPETIAAVKRLRAALEKRYGPGKILLAEANMWPEETLPYFGEGDGVHMAYNFPLMPRIFMALRREDRRPIEAMLQETEGIPESAQWALFLRNHDELTLEKVTEEEREFLWEIYAPDPRFRINLGIRRRLMPLLGGDRRRYELLQALLLTLKGSPILYYGDEIGMGDNPFLGDRNGVRTPMQWYADRNAGFSRAPYHRLFLPPVSEGPYSYHFVNVEAQQDNPHSLLNFNRRLLALRKRYAQVFGQGTLTLLPVENRRILAYLRTYGEERLLVVANLSRYTQAFHLPLEAFQGLVPIELFSQNPFPPVTQPLYPMTLGPHGFTLFALALPETIRVSAPDWAEEVTPEMLPQVPMEEGLESLFVETMADERARAAFLKALVQWLGERSWLALKPQRGELYDALRFQKTSPLYLTLLQLEHHGRTLVFLPLAWDAEERESSGAFARTRPREGYLYELSQDAGFYALLLRRLKEGFQGRSLKAYYRGEHRGPVPEELTLLRPGLAAGDGVWLQLGLVQDGGLNRTLETLPRLDLPWILPPEGQLVWERGRERRVLALTGPLPEGKPQEAFALVQTLAAEGLARLRGQRLEEGGAGLLVEALRELESLARLLGVRLALLHQRLKQVEGEGEGVPLLGRGLGAFLEVSGELYLLALGPRGWGSPLEDLARMAYDLERAVELAWESLGEEEEGMSQAVGAFVVEALLGAYQDTVPEPLDLEAWPGVMASWAEVQLQREERSIRLRILRRWKERAR fold5_WT_idx013709 test +d-glycerate N[C@@H](Cc1ccc(O)cc1)C(=O)O MGDAPSPEEKLHLITRNLQEVLGEEKLKEILKERELKVYWGTATTGKPHVAYFVPMSKIADFLKAGCEVTILFADLHAYLDNMKAPWELLELRTSYYENVIKAMLESIGVPLEKLKFIKGTDYQLSKEYTLDVYRLSSVVTQHDAKKAGAEVVKQVEHPLLSGLLYPGLQALDEEYLKVDAQFGGVDQRKIFTFAEKYLPALGYSKRVHLMNPMVPGLTGSKMSSSEEESKIDLLDRKEDVKKKLKKAFCEPGNVENNGVLSFIKHVLFPLKSEFVILRDEKWGGNKTYTVYLELEKDFAAEVVHPGDLKNSVEVALNKLLDPIREKFNTPALKKLASAAYPDPPKQKPTAKGPAKNSEPEEIIPSRLDIRVGKIVSVEKHPDADSLYVEKIDVGEAEPRTVVSGLVQFVPKEELQDRLVVVLCNLKPQKMRGVDSQGMLLCASIEGVSRQVEPLDPPEGSAPGERVFVKGYEKGQPDEELKPKKKVFEKLQADFRISEECIAQWKQTNFMTKLGCISCKSLKGGNIS fold5_WT_idx013778 test +5-phospho-alpha-d-ribose 1-diphosphate O=C([O-])CCC(=O)[O-] MNKGENMNLEMWVQNISATFPWYAQLLRDKQADLSRLESLPLITEELLTQHYYHAENSFPGEHHSYLTSGTTSGKRKRIFYSDNDQRIYLQQRMDIIRDFCGEGHTRACADLGTGHAAATAGEIFQAMGCDVELIDFTRPIEQHIEVLNRFKPDIFFTMPMILDSLIATGKLDFQPKRIILLGDVASLNWQNKVADYFHIQPAQVLDLFGSIEIGSIAFYNHAQKRYQFDSYVRPEVVPVQSLYPGAKYGGDGGILLLTSFAREYFPAVRFVTNDLIEGFAQENVGGRTVYTYQRCLGRFAGEFKHGEKINLSDISDALANNLPYHKYDLADHEGGLVIRIAAKSIPTEVIEAIKHDLLARNPDIAQMISSGLVGDIRIQCVDAQEITGNVSKRRY fold5_WT_idx014100 test +5,10-dihydrophenazine 1-carboxylate N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MGKRMVVVGGVAGGASAAAKAKRENPELEVVVYEKSGWVSYGACGLPYVLSGEIPRLERLVARTPEEFRKQGVLVHTRHEVVDVDYELRTLTVHDHAEGRTFQDRFDHLVLATGARPSLPPIPGTEQEGVYTLRTMEDGERLLKALPQARRAAILGAGYIGLEAAEAFRKRGLQVTLLEAKDRPLPHWDPEVGALLKEELERHGVEVWTGVKVEAFRGMGRVEAVETSEGVVPADLVLLATGIRPNTELAQAMGVALGPTGAIATDERMRTNLEGVYAAGDVAESFHRVLKRPYWLPLGDVANKHGRTAGSVIAGREARFLGVVGTAIFKAFDLAVATTGLSLEGALKEGFWAKKVFIQSRDGAHYYPGSGPLWVELVYEEGTGRLLGGAVVARGHGALRIDVLAALLHREGSVEDLLALDLAYAPPFSPVWDPLLIAAQQAR fold5_WT_idx014149 test +l-tryptophan COC1=C(OC)C(=O)C(CC=C(C)C)=C(C)C1=O MLVKFRKCGQANIFRSISNVRKIYNVAKNNLKNNKDIERKEKIIILGSGWGGFNFLLNIDFKKYDVTLISPRNYFTFTPLLPCLCSGTLSVNVCTESIRNFLRKKNGYCGNYLQLECTDVFYEDKYINCIDIENNKVKLFYDYLIIAVGAKTNTFNINGVDKYAYFVKDIDDALKIRKKFLDILEKCTLPNISNEEKKKMLHVAVVGGGPTGVEVTAEFADFINKEVKINYKDIFNFISISIIEGGNNLLPTFTQNISDFTKENFHNLNINVLTNYYVIDVDKHSFHIQSSLNKNEKKKLSYGLLIWASGLAQTTLIQKFLKTIPVQANNAILKVDEKLRVIGIPSNNIYAIGDCKKIQPKLLHEHTNEIIKILTGNKLTSEALKLKQSELTKTFPQLSISKWDYEKNKKGEMTPQQFHDYLFEIDKNYKSPTPTAQNAKQEAYYLSNVFNNFIHTNQKFNIPSFIEKWKGSLAYIGNHQVVADLPYYELKGGRFSSTFWKVVYIQLLLSWKSRFHFFIDFIKTKWYGRPFIK fold5_WT_idx014150 test +validamine 7-phosphate O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1 MVKDTYISSASKTPPMERTVRVTGMTCAMCVKSIETAVGSLEGVEEVRVNLATETAFIRFDEKRIDFETIKRVIEDLGYGVVDEQAAVSAEVEHLSRMKRKLYVAAFAGVLLLFLAHFISLPYEDFVQLLIALPAIFYSGSSIFKAAFSALRRRTLNMDVMYSMGVGAAFLASVLSTAGVLPREYSFYETSVLLLAFLLLGRTLEARAKSRTGEAIKKLVGLQAKTAVVIRDGKEIAVPVEEVAVGDIVIVRPGEKIPVDGVVVEGESYVDESMISGEPVPVLKSKGDEVFGATINNTGVLKIRATRVGGETLLAQIVKLVEDAMGSKPPIQRLADKVVAYFIPTVLLVAISAFIYWYFIAHAPLLFAFTTLIAVLVVACPCAFGLATPTALTVGMGKGAELGILIKNADALEVAEKVTAVIFDKTGTLTKGKPEVTDLVPLNGDERELLRLAAIAERRSEHPIAEAIVKKALEHGIELGEPEKVEVIAGEGVVADGILVGNKRLMEDFGVAVSNEVELALEKLEREAKTAVIVARNGRVEGIIAVSDTLKESAKPAVQELKRMGIKVGMITGDNWRSAEAISRELNLDLVIAEVLPHQKSEEVKKLQAKEVVAFVGDGINDAPALAQADLGIAVGSGSDVAVESGDIVLIRDDLRDVVAAIQLSRKTMSKIKQNIFWALIYNVILIPAAAGLLYPIFGVVFRPEFAGLAMAMSSVSVVANSLLLRNYVPPIRRGGDSVEKIVLELSGLSCHHCVARVKKALEEAGAKVEKVDLNEAVVAGNKEDVDKYIKAVEAAGYQAKLRS fold5_WT_idx014157 test +2-methyl-1-(2,4,6-trihydroxyphenyl)propan-1-one Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MVKDTYISSASKTPPMERTVRVTGMTCAMCVKSIETAVGSLEGVEEVRVNLATETAFIRFDEKRIDFETIKRVIEDLGYGVVDEQAAVSAEVEHLSRMKRKLYVAAFAGVLLLFLAHFISLPYEDFVQLLIALPAIFYSGSSIFKAAFSALRRRTLNMDVMYSMGVGAAFLASVLSTAGVLPREYSFYETSVLLLAFLLLGRTLEARAKSRTGEAIKKLVGLQAKTAVVIRDGKEIAVPVEEVAVGDIVIVRPGEKIPVDGVVVEGESYVDESMISGEPVPVLKSKGDEVFGATINNTGVLKIRATRVGGETLLAQIVKLVEDAMGSKPPIQRLADKVVAYFIPTVLLVAISAFIYWYFIAHAPLLFAFTTLIAVLVVACPCAFGLATPTALTVGMGKGAELGILIKNADALEVAEKVTAVIFDKTGTLTKGKPEVTDLVPLNGDERELLRLAAIAERRSEHPIAEAIVKKALEHGIELGEPEKVEVIAGEGVVADGILVGNKRLMEDFGVAVSNEVELALEKLEREAKTAVIVARNGRVEGIIAVSDTLKESAKPAVQELKRMGIKVGMITGDNWRSAEAISRELNLDLVIAEVLPHQKSEEVKKLQAKEVVAFVGDGINDAPALAQADLGIAVGSGSDVAVESGDIVLIRDDLRDVVAAIQLSRKTMSKIKQNIFWALIYNVILIPAAAGLLYPIFGVVFRPEFAGLAMAMSSVSVVANSLLLRNYVPPIRRGGDSVEKIVLELSGLSCHHCVARVKKALEEAGAKVEKVDLNEAVVAGNKEDVDKYIKAVEAAGYQAKLRS fold5_WT_idx014158 test diff --git a/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold5_seqid_leq_90/evaluation/comparison_truth.csv b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold5_seqid_leq_90/evaluation/comparison_truth.csv new file mode 100644 index 00000000..e69de29b diff --git a/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold5_seqid_leq_90/evaluation/summary_metrics.csv b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold5_seqid_leq_90/evaluation/summary_metrics.csv new file mode 100644 index 00000000..e69de29b diff --git a/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold5_seqid_leq_90/evaluation/summary_metrics.txt b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold5_seqid_leq_90/evaluation/summary_metrics.txt new file mode 100644 index 00000000..e69de29b diff --git a/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold5_seqid_leq_90/predictions/catpred_standardized.csv b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold5_seqid_leq_90/predictions/catpred_standardized.csv new file mode 100644 index 00000000..e69de29b diff --git a/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold5_seqid_leq_90/predictions/dlkcat_output.tsv b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold5_seqid_leq_90/predictions/dlkcat_output.tsv new file mode 100644 index 00000000..e69de29b diff --git a/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold5_seqid_leq_90/predictions/dlkcat_standardized.csv b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold5_seqid_leq_90/predictions/dlkcat_standardized.csv new file mode 100644 index 00000000..e69de29b diff --git a/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold5_seqid_leq_90/predictions/realkcat_standardized.csv 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"/lustre/work/ssbio/aosinuga2/Python_work/CatPred_DLKcat_Benchmark/runs/manuscript_kcat_suite/sets/fold5_seqid_leq_99/truth_standardized.csv", + "catpred_input_csv": "/lustre/work/ssbio/aosinuga2/Python_work/CatPred_DLKcat_Benchmark/runs/manuscript_kcat_suite/sets/fold5_seqid_leq_99/catpred_input.csv", + "dlkcat_input_tsv": "/lustre/work/ssbio/aosinuga2/Python_work/CatPred_DLKcat_Benchmark/runs/manuscript_kcat_suite/sets/fold5_seqid_leq_99/dlkcat_input.tsv" +} diff --git a/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold5_seqid_leq_99/truth_standardized.csv b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold5_seqid_leq_99/truth_standardized.csv new file mode 100644 index 00000000..73527672 --- /dev/null +++ b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold5_seqid_leq_99/truth_standardized.csv @@ -0,0 +1,315 @@ +pair_id,split,parameter,embedding,fold,set_name,comparison_group,sheet_name,seqid_threshold,source_partition,original_df_idx,ecnumber,organism,substrate_name,smiles,sequence,sequence_id,true_value,true_log10,true_unit,enzyme_type,assay_source,mutant_sites +fold5_WT_idx000351,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,351,1.1.1.1,Equus caballus,nad+,CC(C)=CCC/C(C)=C/CO,MAKSPETEHPVKALGWAATDNSGTFSPFNFSRRATGERDVQFRVLYCGVCHSDLHMVKNEWGVTHYPIVPGHEIVGIVTEVGSKVEKVKIGDKVGVGVLVGSCRQCDQCSNDLENYCYKQILTYGAPYLDGTIARGGYSDIMVADEHFIIRWPENFPLDAGAPLLCAGITTYSPLKYFGLDKPGLRVGVNGLGGLGHVAVKFAKAFGTKVTVISTSLSKKEEAMQHLGVDEFVVSTDPQQMQAAVGTLDGIIDTVSAPHPIVPLLSLLKPHGKLIVVGLPDKPLQLPVFPLIQGRRTIAGSGIGGLKETQEMIDFAAKNNIVADVEVIPIDYINTAMDRLLKSDVKYRFVIDVEKSLKPQ,seq_ca0172fc923b8fef,1.0,0.0,s^(-1),wildtype,SABIO, +fold5_WT_idx000353,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,353,1.1.1.1,Equus 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sapiens,"5beta-cholane-3alpha,7alpha,12alpha,24-tetrol",O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O,MVKICCIGAGYVGGPTMAVIALKCPSVEVAVVDISVPRINAWNSDQLPIYEPGLDDVVKQCRGKNLFFSTDVEKHVREADIVFVSVNTPTKTRGLGAGKAADLTYWESAARMIADVSVSDKIVVEKSTVPVKTAEAIEKILTHNSKGIKFQILSNPEFLAEGTAIEDLFMPDRVLIGGRETTEGFAAVKALKDIYAQWVPEERILTTNLWSAELSKLAANAFLAQRISSVNAMSALCEATGANVSEVSYAVGKDSRIGPKFLNSSVGFGGSCFQKDILNLVYICECNGLPEVAEYWKQVIKINDYQKTRFVNRIVSSMFNTVSNKKIAVLGFAFKKDTGDTRETPAIDVCKGLLGDKARLSIYDPQVTEEQIQRDLTMNKFDWDHPLHLQPMSPTTVKQVSVAWDAYTATKDAHGICILTEWDEFKKLDFQRIFENMQKPAFVFDGRNVVDADKLREIGFIVYSIGKPLDQWLKDMPALA,seq_3a6f8aea71671224,2.52,0.4014005407815441,s^(-1),wildtype,SABIO, +fold5_WT_idx000633,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,633,1.1.1.10,Mesocricetus auratus,d-erythrose,O=C(O)C(=O)Cc1ccccc1,MKIFAYGIRDDEKPSLEEWKAANPEIEVDYTQELLTPETAKLAEGSDSAVVYQQLDYTRETLTALANVGVTNLSLRNVGTDNIDFDAAREFNFNISNVPVYSPNAIAEHSMLQLSRLLRRTKALDAKIAKRDLRWAPTTGREMRMQTVGVIGTGHIGRVAINILKGFGAKVIAYDKYPNAELQAEGLYVDTLDELYAQADAISLYVPGVPENHHLINADAIAKMKDGVVIMNAARGNLMDIDAIIDGLNSGKISDFGMDVYENEVACSMKIGLVKNSPDAKIADLIARENVMITPHTAFYTTKAVLEMVHQSFDAAVAFAKGEKPAIAVEY,seq_1aa5e315b8e74970,1150.0,3.060697840353612,s^(-1),wildtype,SABIO, +fold5_MD_idx000641,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,MD,641,1.1.1.10,Cavia porcellus,d-threose,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSVGKPLPHDSARAHVTGQARYLDDLPCPANTLHLAFGLSTEASAAITGLDLEPVRESPGVIAVFTAADLPHDNDASPAPSPEPVLATGEVHFVGQPIFLVAATSHRAARIAARKARITYAPRPAILTLDQALAADSRFEGGPVIWARGDVETALAGAAHLAEGCFEIGGQEHFYLEGQAALALPAEGGVVIHCSSQHPSEIQHKVAHALGLAFHDVRVEMRRMGGGFGGKASQGNHLAIACAVAARATGRPCKMRYDRDDDMVITGKRHDFRIRYRIGADASGKLLGADFVHLARCGWSADLSLPVCDRAMLHADGSYFVPALRIESHRLRTNTQSNTAFRGFGGPQGALGMERAIEHLARGMGRDPAELRALNFYDPPERGGLSAPPSPPEPIATKKTQTTHYGQEVADCVLGELVTRLQKSANFTTRRAEIAAWNSTNRTLARGIALSPVKFGISFTLTHLNQAGALVQIYTDGSVALNHGGTEMGQGLHAKMVQVAAAVLGIDPVQVRITATDTSKVPNTSATAASSGADMNGMAVKDACETLRGRLAGFVAAREGCAARDVIFDAGQVQASGKSWRFAEIVAAAYMARISLSATGFYATPKLSWDRLRGQGRPFLYFAYGAAITEVVIDRLTGENRILRTDILHDAGASLNPALDIGQIEGAYVQGAGWLTTEELVWDHCGRLMTHAPSTYKIPAFSDRPRIFNVALWDQPNREETIFRSKAVGEPPFLLGISAFLALHDACAACGPHWPDLQAPATPEAVLAAVRGAEGRA,seq_3e0cb9d363dd6077,4.4,0.6434526764861874,s^(-1),wildtype,SABIO, +fold5_WT_idx000739,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,739,1.1.1.14,Bos taurus,nad+,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MAPKSSTRVPLSVKGPIDCPYEGKEMLNLPQFNRGTAFTAEERDLFNLVGNLPAALQTLQNQVDRAYDQYSSISTALGKNTFLMSLKVQNEVLYFKLLQDHLKEMFSIIYTPTESEAIEHYSRLFRRPEGCFLNINHPEYIERSLAAWGTEEDIDYIIVSDGEEILGIGDQGVGAIGISSAKAVLMTLCAGVHPSRCIPVALDVGTDNEQLLEDELYLGNRHNRVRGGRYDKFVDDFVQCVKKLYPRAVLHFEDFGLPNARRLLDTYRPRLACFNDDVQGTGAVTLAALSSAVRVAGIDFRDLRTVIFGAGTAGTGIADQLRDFLNTQGISKQQVIDHIWLVDKPGLLLKSMHDKLTSAQRPYAASDDRWKEIDTKSLSEIVKKVKPHVLIGCSTKPKAFNEAVLREMAKHVERPIVFPLSNPTRLHEATPAEIFKYTDGKALVATGSPFDPVDGKEIAENNNCFVYPGIGMGSILSRADRVTETMIAAVVKELASLAPSEKDPTGALLPDVADIRDISAKIATAVVLQALEEGTARVEEIEGIKVPRDRDHCLEWVKEQMWQPEYRPLRKV,seq_0b5a4625d97106ec,1.2,0.07918124604762482,s^(-1),wildtype,SABIO, +fold5_WT_idx000750,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,750,1.1.1.14,Ovis aries,l-altritol,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MEKVTNSDLKSSVDGGVVDVYGEDSATIEHNITPWSLSVSSGYSLLRDPRYNKGLAFTEKERDTHYLRGLLPPVVLDQKLQEKRLLNNIRQYQFPLQKYMALTELQERNERLFYKLLIDNVEELLPIVYTPTVGEACQKFGSIFRRPQGLFISLKDKGKILDVLKNWPERNIQVIVVTDGERILGLGDLGCQGMGIPVGKLALYSALGGVRPSACLPVTIDVGTNNEKLLNDEFYIGLRQKRATGQEYSELLNEFMSAVKQNYGEKVLIQFEDFANHNAFELLAKYSDTHLVFNDDIQGTASVVLAGLVSAQKLTNSPLAEHTFLFLGAGEAGTGIAELIALYMSKQMNASVEESRKKIWLVDSKGLIVNSRKDSLQDFKKPWAHEHEPVKDLLGAIKAIKPTVLIGSSGVGRSFTKEVIEAMSSINERPLIMALSNPTTQSECTAEEAYTWSKGRAIFASGSPFDPVEYEGKVFVSTQANNAYIFPGFGLGLVISGAIRVHDDMLLAAAEALAGQVSKENYEKGMIYPSFSSIRKISAQIAANVATKAYELGLAGRLPRPKDIVKCAESSMYSPTYRLYR,seq_a4ec4d89491a9c46,38.7,1.5877109650189114,s^(-1),wildtype,SABIO, +fold5_WT_idx000756,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,756,1.1.1.14,Ovis aries,d-mannitol,O=C=O,MEKVTNSDLKSSVDGGVVDVYGEDSATIEHNITPWSLSVSSGYSLLRDPRYNKGLAFTEKERDTHYLRGLLPPVVLDQKLQEKRLLNNIRQYQFPLQKYMALTELQERNERLFYKLLIDNVEELLPIVYTPTVGEACQKFGSIFRRPQGLFISLKDKGKILDVLKNWPERNIQVIVVTDGERILGLGDLGCQGMGIPVGKLALYSALGGVRPSACLPVTIDVGTNNEKLLNDEFYIGLRQKRATGQEYSELLNEFMSAVKQNYGEKVLIQFEDFANHNAFELLAKYSDTHLVFNDDIQGTASVVLAGLVSAQKLTNSPLAEHTFLFLGAGEAGTGIAELIALYMSKQMNASVEESRKKIWLVDSKGLIVNSRKDSLQDFKKPWAHEHEPVKDLLGAIKAIKPTVLIGSSGVGRSFTKEVIEAMSSINERPLIMALSNPTTQSECTAEEAYTWSKGRAIFASGSPFDPVEYEGKVFVSTQANNAYIFPGFGLGLVISGAIRVHDDMLLAAAEALAGQVSKENYEKGMIYPSFSSIRKISAQIAANVATKAYELGLAGRLPRPKDIVKCAESSMYSPTYRLYR,seq_a4ec4d89491a9c46,16.5,1.2174839442139063,s^(-1),wildtype,SABIO, +fold5_WT_idx000809,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,809,1.1.1.153,Homo sapiens,sepiapterin,O=C(O)CC(C(=O)O)C(O)C(=O)O,MQYEKVKPPENGEKIRYENGKLIVPDNPIIPYFEGDGIGKDVVPAAIRVLDAAADKIGKEVVWFQVYAGEDAYKLYGNYLPDDTLNAIKEFRVALKGPLTTPVGGGYRSLNVTIRQVLDLYANVRPVYYLKGVPSPIKHPEKVNFVIFRENTEDVYAGIEWPRGSEEALKLIRFLKNEFGVTIREDSGIGIKPISEFATKRLVRMAIRYAIENNRKSVTLVHKGNIMKYTEGAFRDWGYEVAKQEFGEYCITEDELWDKYGGKQPEGKIVVKDRIADNMFQQILTRTDEYDVIALPNLNGDYLSDAAAALIGGLGIAPGSNIGDGIGVFEPVHGSAPKYAGQNKVNPTAEILTGALMFEYIGWKDASEMIKKAVEMTISSGIVTYDIHRHMGGTKVGTREFAEAVVENLQSL,seq_284554af144fd2b8,254.6,2.4058583993176366,s^(-1),wildtype,SABIO, +fold5_WT_idx000835,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,835,1.1.1.179,Sus scrofa,d-galactose,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MYTDLKDKVVVVTGGSKGLGRAMAVRFGQEQSKVVVNYRSNEEEALEVKKEIEEAGGQAIIVRGDVTKEEDVVNLVETAVKEFGSLDVMINNAGVENPVPSHELSLENWNQVIDTNLTGAFLGSREAIKYFVENDIKGNVINMSSVHEMIPWPLFVHYAASKGGMKLMTETLALEYAPKGIRVNNIGPGAIDTPINAEKFADPEQRADVESMIPMGYIGKPEEIASVAAFLASSQASYVTGITLFADGGMTKYPSFQAGRG,seq_06596a216eae5561,140.0,2.146128035678238,s^(-1),wildtype,SABIO, +fold5_MD_idx000909,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,MD,909,1.1.1.184,Homo sapiens,nadph,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MATIFSGGSVSPFLFHTNKGTSFTPKAPILHLKRSFSAKSVASVGTEPSLSPAVQTFWKWLQEEGVITAKTPVKASVVTEGLGLVALKDISRNDVILQVPKRLWINPDAVAASEIGRVCSELKPWLSVILFLIRERSREDSVWKHYFGILPQETDSTIYWSEEELQELQGSQLLKTTVSVKEYVKNECLKLEQEIILPNKRLFPDPVTLDDFFWAFGILRSRAFSRLRNENLVVVPMADLINHSAGVTTEDHAYEVKGAAGLFSWDYLFSLKSPLSVKAGQQVYIQYDLNKSNAELALDYGFIEPNENRHAYTLTLEISESDPFFDDKLDVAESNGFAQTAYFDIFYNRTLPPGLLPYLRLVALGGTDAFLLESLFRDTIWGHLELSVSRDNEELLCKAVREACKSALAGYHTTIEQDRELKEGNLDSRLAIAVGIREGEKMVLQQIDGIFEQKELELDQLEYYQERRLKDLGLCGENGDILGDLGKFF,seq_ecfd8d80f011f6af,0.003,-2.5228787452803374,s^(-1),wildtype,SABIO, +fold5_WT_idx000914,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,914,1.1.1.184,Homo sapiens,nadph,O=C(O)CC(=O)C(=O)O,MGLSTAYSPVGSHLAPAPLGHRRSAQLHRPRRALLATVRCSVDAAKQVQDGVATAEAPATRKDCFGVFCTTYDLKAEDKTKSWKKLVNIAVSGAAGMISNHLLFKLASGEVFGQDQPIALKLLGSERSFQALEGVAMELEDSLYPLLREVSIGIDPYEVFEDVDWALLIGAKPRGPGMERAALLDINGQIFADQGKALNAVASKNVKVLVVGNPCNTNALICLKNAPDIPAKNFHALTRLDENRAKCQLALKAGVFYDKVSNVTIWGNHSTTQVPDFLNAKIDGRPVKEVIKDTKWLEEEFTITVQKRGGALIQKWGRSSAASTAVSIADAIKSLVTPTPEGDWFSTGVYTTGNPYGIAEDIVFSMPCRSKGDGDYELATDVSMDDFLWERIKKSEAELLAEKKCVAHLTGEGNAYCDVPEDTMLPGEV,seq_9af3a3b3ecd02e0f,600.0,2.778151250383644,s^(-1),wildtype,SABIO, +fold5_WT_idx001001,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,1001,1.1.1.184,Homo sapiens,menadione,CCCCO,MKKPLRTSLLMLCLATPLAALAAGVDEAAIRATEQAGGEWLSHGRTYAEQRFSPLKQIDASNVRSLGLAWYMDLDNTRGLEATPLFHDGVIYTSMSWSRVIAVDAASGKELWRYDPEVAKVKARTSCCDAVNRGVALWGDKVYVGTLDGRLIALDAKTGKAIWSQQTTDPAKPYSITGAPRVVKGKVIIGNGGAEYGVRGFVSAYDADTGKLAWRFYTVPGDPALPYEHPELREAAKTWQGDQYWKLGGGGTVWDSMAYDPELDLLYVGTGNGSPWNREVRSPGGGDNLYLSSILAIRPDTGKLAWHYQVTPGDSWDFTATQQITLAELNIDGKPRKVLMQAPKNGFFYVLDRTNGKLISAEKFGKVTWAEKVDLATGRPVEAPGVRYEKEPIVMWPSPFGAHNWHSMSFNPGTGLVYIPYQEVPGVYRNEGKDFVTRKAFNTAAGFADATDVPAAVVSGALLAWDPVKQKAAWKVPYPTHWNGGTLSTAGNLVFQGTAAGQMHAYSADKGEALWQFEAQSGIVAAPMTFELAGRQYVAIMAGWGGVATLTGGESMNLPGMKNRSRLLVFALDGKAQLPPPAPAPAKVERVPQPVTAAPEQVQAGKQLYGQFCSVCHGMGTISGGLIPDLRQSSDATREHFQQIVLQGALKPLGMPSFDDSLKPEEVEQIKLYVMSREYEDYMARHKAAP,seq_14e1d378e4acf30b,52.3,1.7185016888672742,s^(-1),wildtype,BRENDA, +fold5_WT_idx001048,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,1048,1.1.1.184,Homo sapiens,menadiol,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MELEKFVDPMPIMKTAIPKKTSKDGDYYEIEMKEFSQKLHRDLNPTRLWGYDGQFPGPTIEVMRGKPARIKWMNNLPDTHFLPIDRSIHHVAHEPEVRTVVHLHGSETTPASDGYPEAWFTKDFAEVGSFFEQETYEYPNDQRAATLWYHDHAMGITRLNVYAGLSGLYIIRDPREEQLNLPKGEFDIPLLIQDRSFNDDGSLFYPAQPANPAPNLPNPSVLPFFVGDTILVNGKVWPYLQVEPRKYRFRILNGSNSRSYQLALDSEAPFYQIASDGGLLRRTVSLQAFDIRPAERIEAIIDFSKFEGQTITLKNNASTDATADVMQFQVVLPLSGEDTSIIPQNLSYIPSLQQNDVKRIRNLKISGTTDEYGRPLLLLNNKLWSDPVEEKPCLGTTEIWSFVNVTNVPHPMHIHLVQFQLLDHRAFNVELYNENGQIELVGPTIPPKINERGWKDTITAPAGQITRVIARFAPFSGYYVWHCHILEHEDYDMMRPFVVIDPKTEKERR,seq_1913344358426518,90.0,1.954242509439325,s^(-1),wildtype,SABIO, +fold5_WT_idx001070,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,1070,1.1.1.188,Bos taurus,nadph,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,GPSTDLVIGNKGFDGGIDSAILR,seq_83de11889cdd5a0d,592.0,2.77232170672292,s^(-1),wildtype,SABIO, +fold5_WT_idx001075,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,1075,1.1.1.188,Homo sapiens,nadp+,COc1cccc(OC)c1O,MNTDRRALLKLTAGLLLSPLARGQAPFPEPPVLKSREGLLQVRLKVAPTPVTVAGREARLWTYGGSFPGPTLRVRPGDTVRLELENLLPESTNLHWHGLPISPKVDDPFLEIPPRETWSYVFTVPQDLAGTFWYHPHLHGRVAPQLFAGLAGALVVESPVDGIPELREAEEHLLVLKDLELASGRPAAHTPMDWINGKEGNLLLVNGASRPTLRAGKATLRLRLLNASNARYFLLKLEAHPLYLIASDGGFLEEPYEVPELLLAPGERAEVLVRFQKEGAFRLLALPYDRGVHMMGGMEHMGHGGMAMGTSQRPQTLLTLVAPPRPKPLPLPKALAKLPALSPNQARVTRRITFTEDMMAGRFFINGKTFDHRRVDFRGRVGDLEVWELENQGDMDHPFHLHTHPFQVLSVNGKAFPYRALKDVVNLKAKEVVRLLVPLRNLPGKTVFHCHIVEHEDRGMMGILEVS,seq_fade9b4044077ab6,11.6,1.0644579892269186,s^(-1),wildtype,SABIO, +fold5_WT_idx001076,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,1076,1.1.1.193,Escherichia coli,5-amino-6-(5'-phosphoribosylamino)uracil,Oc1ccccc1O,MLAFDFFLQASAGSILPLQALAKADPLEVAEPVTAQILPEGEGTTAMLGFMGSTPGPELRARQGEQFDIDVQNRIEEGSAVHWHGARRDDNMDGVPVMTQDLIEPGDEKEYSFAAPDAATIWYHSHQGSAEQVARGTRGPLIVEMGPPDVDHGDLTVLPDWWIIHEDGVLSDEFTNMSGDAHRGYLGNFARASLSPVEEVAGDDRVRSRVINAATDRIFPLGRQGVDGTVVGLDGMTLVSPRQPSDLTLAPAQRADHIMDATSPDPVGFGLISRDGRYFLPAHDVFGSNTARWPFWIVPLLPNLADEPDAKGHVTLTMGTEDTPLHPLPQAGMMSANIWAFNFLEILPDAPFHSPKRGETHRIQLYNDTGFPHGIHLHGHHFAADGADGSLGFLRDTTLVPAGEQRDLNCVFDNPGRWLVHCHMLGMALGGMDTWVPDAPL,seq_e8627e94f5bb13e2,13.99,1.1458177144918276,s^(-1),wildtype,SABIO, +fold5_WT_idx001177,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,1177,1.1.1.2,Mycobacterium bovis,butanal,OO,MADSRDPASDQMQHWKEQRAAQKADVLTTGAGNPVGDKLNVITVGPRGPLLVQDVVFTDEMAHFDRERIPERVVHAKGAGAFGYFEVTHDITKYSKAKVFEHIGKKTPIAVRFSTVAGESGSADTVRDPRGFAVKFYTEDGNWDLVGNNTPIFFIRDPILFPSFIHSQKRNPQTHLKDPDMVWDFWSLRPESLHQVSFLFSDRGIPDGHRHMNGYGSHTFKLVNANGEAVYCKFHYKTDQGIKNLSVEDAARLSQEDPDYGIRDLFNAIATGKYPSWTFYIQVMTFNQAETFPFNPFDLTKVWPHKDYPLIPVGKLVLNRNPVNYFAEVEQIAFDPSNMPPGIEASPDKMLQGRLFAYPDTHRHRLGPNYLHIPVNCPYRARVANYQRDGPMCMQDNQGGAPNYYPNSFGAPEQQPSALEHSIQYSGEVRRFNTANDDNVTQVRAFYVNVLNEEQRKRLCENIAGHLKDAQIFIQKKAVKNFTEVHPDYGSHIQALLDKYNAEKPKNAIHTFVQSGSHLAAREKANL,seq_21674f408b82abdb,587000.0,5.768638101247615,s^(-1),wildtype,SABIO, +fold5_WT_idx001219,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,1219,1.1.1.205,Homo sapiens,nad+,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MSEFKGCPMGHGAAPQNGDGGDSGDTGNGWHGAQMDFARDMSYGDYLGLDQILSAQHPLSPDHNEMLFIVQHQTTELWMKLMLHELRAARDGVKSDQLQPAFKMLARVSRIMDQLVQAWNVLATMTPPEYSAMRPYLGASSGFQSYQYREIEFILGNKNAAMLRPHAHRPEHLELVETALHTPSMYDEAIRLMARRGFQIDPEVVERDWTQPTQYNASVEAAWLEVYRNPSAHWELYELGEKFVDLEDAFRQWRFRHVTTVERVIGFKRGTGGTEGVSYLRRMLDVVLFPELWKLRTDL,seq_2429e61195e9b14b,22.6,1.354108439147401,s^(-1),wildtype,BRENDA, +fold5_MD_idx001257,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,MD,1257,1.1.1.209,Mus musculus,estrone,CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O,MSWIKEGELSLWERFCANIIKAGPMPKHIAFIMDGNRRYAKECQVERQEGHSQGFNKLAETLRWCLNLGILEVTVYAFSIENFKRSKSEVDGLMDLARQKFSRLMEEKEKLQKHGVCIRVLGDLHLLPLDLQELIAQAVQATKNYNKCFLNVCFAYTSRHEISNAVREMAWGVEQGLLDPSDISESLLDKCLYTNRSPHPDILIRTSGEVRLSDFLLWQTSHSCLVFQPVLWPEYTFWNLFEAILQFQMNHSVLQKARDMYAEERKRQQLERDQATVTEQLLREGLQASGDAQLRRTRLHKLSARREERVQGFLQALELKRADWLARLGTASA,seq_b557cfd328ca3cc9,0.12,-0.9208187539523752,s^(-1),wildtype,SABIO, +fold5_WT_idx001263,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,1263,1.1.1.209,Mus musculus,4-nitroacetophenone,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MLPPVPALADYGISPDHGFLPPEPPLDVLPDPFYARWEWMVSNLQSLLLSRRIRDVVDQMPILSTSYLQSEGEWRRAYVVLGFILHGYVWGGSKPSERIPPQITIPLLEVCKHLELPPVATYAGVCLWNYRSIFPEEAADDVSNLSCLNTFTGSLDEQWFYLISVAIEARGAPSLSLALQAIAAARAGNSLVVTESLQKLAEVIDEVGALLERMYENCDPYVFYHRIRPYLAGSKNMADAGLPHGLLYDDGSTKPEYRQYGGGSNAQSSLIQFWDIALGVEHRPTGETRSETDKDDKEGVTGAPRHGFIHEMRSYMPGPHRRFLEHVSTVANIREYVEARRSDKALCIAYDACLSMLRTLRDKHIQMVSRYIIIPSRDAKGRAPRSSSPRRHAATTNLANTRNSDGKNKKLRGTGGTALIPFLKQARDETGEPAIDAWARRLLSNAPTEASFAALSKVGEHPDGHLQVVGLSGTWAADDSEGGICHW,seq_0a1a2326836f1d2d,0.84,-0.07572071393811836,s^(-1),wildtype,SABIO, +fold5_WT_idx001314,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,1314,1.1.1.21,Homo sapiens,nadph,O=O,MTLSEDTLRAVEATAGLIAAQGIEFTRAFYERMLTKNEELKNIFNLAHQRTLRQPKALLDSLVAYALNIRRINELYELKGKGLPVPPEHWAELQGFFSAAERVANKHTSFGIQPAQYQIVGAHLLATIEDRITKDKDILAEWAKAYQFLADLFIKREEEIYAATEGCKGGWRQTRTFRVEEKTRVNEIICKFRLVPAEEGAGVVEHRPGQYLAIFVRSPEHFQHQQIRQYSIISAPNSAYYEIAVHRDEKGTVSRYLHDYVSTGDLLEVAPPYGDFFLRYLEADEQAPADTQASQEFQMLQSGAINFAAEKTMPIVLISGGIGQTPLLSMLRFLAQKEGKETARPIFWIHAAHNSRVRAFKEEVDAIRETALPSLRVVTFLSEVRATDREGEDYDFAGRINLDRISELTKLEADNANPHYFFVGPTGFMTAVEEQLKTKSVPNSRIHFEMFGPFKASH,seq_22e72b2633f3c68d,116.0,2.0644579892269186,s^(-1),wildtype,SABIO, +fold5_WT_idx001353,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,1353,1.1.1.21,Homo sapiens,nadph,CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,MDPVVVLVLGLCCLLLLSIWKQNSGRGKLPPGPTPFPIIGNILQIDAKDISKSLTKFSECYGPVFTVYLGMKPTVVLHGYEAVKEALVDLGEEFAGRGSVPILEKVSKGLGIAFSNAKTWKEMRRFSLMTLRNFGMGKRSIEDRIQEEARCLVEELRKTNASPCDPTFILGCAPCNVICSVIFHNRFDYKDEEFLKLMESLNENVRILSSPWLQVYNNFPALLDYFPGIHKTLLKNADYIKNFIMEKVKEHQKLLDVNNPRDFIDCFLIKMEQENNLEFTLESLVIAVSDLFGAGTETTSTTLRYSLLLLLKHPEVAARVQEEIERVIGRHRSPCMQDRSRMPYTDAVIHEIQRFIDLLPTNLPHAVTRDVRFRNYFIPKGTDIITSLTSVLHDEKAFPNPKVFDPGHFLDESGNFKKSDYFMPFSAGKRMCVGEGLARMELFLFLTSILQNFKLQSLVEPKDLDITAVVNGFVSVPPSYQLCFIPI,seq_c0177a2a692ec575,0.2,-0.6989700043360187,s^(-1),wildtype,SABIO, +fold5_WT_idx001358,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,1358,1.1.1.21,Homo sapiens,nadph,CCOc1ccc2c(C(F)(F)F)cc(=O)oc2c1,MELSVLLFLALLTGLLLLLVQRHPNTHDRLPPGPRPLPLLGNLLQMDRRGLLKSFLRFREKYGDVFTVHLGPRPVVMLCGVEAIREALVDKAEAFSGRGKIAMVDPFFRGYGVIFANGNRWKVLRRFSVTTMRDFGMGKRSVEERIQEEAQCLIEELRKSKGALMDPTFLFQSITANIICSIVFGKRFHYQDQEFLKMLNLFYQTFSLISSVFGQLFELFSGFLKYFPGAHRQVYKNLQEINAYIGHSVEKHRETLDPSAPKDLIDTYLLHMEKEKSNAHSEFSHQNLNLNTLSLFFAGTETTSTTLRYGFLLMLKYPHVAERVYREIEQVIGPHRPPELHDRAKMPYTEAVIYEIQRFSDLLPMGVPHIVTQHTSFRGYIIPKDTEVFLILSTALHDPHYFEKPDAFNPDHFLDANGALKKTEAFIPFSLGKRICLGEGIARAELFLFFTTILQNFSMASPVAPEDIDLTPQECGVGKIPPTYQIRFLPR,seq_a0f7fcbf3d000745,0.005016667,-2.299584725933025,s^(-1),wildtype,SABIO, +fold5_WT_idx001384,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,1384,1.1.1.21,Homo sapiens,methylglyoxal,CCOc1ccc2ccc(=O)oc2c1,MGDSHVDTSSTVSEAVAEEVSLFSMTDMILFSLIVGLLTYWFLFRKKKEEVPEFTKIQTLTSSVRESSFVEKMKKTGRNIIVFYGSQTGTAEEFANRLSKDAHRYGMRGMSADPEEYDLADLSSLPEIDNALVVFCMATYGEGDPTDNAQDFYDWLQETDVDLSGVKFAVFGLGNKTYEHFNAMGKYVDKRLEQLGAQRIFELGLGDDDGNLEEDFITWREQFWPAVCEHFGVEATGEESSIRQYELVVHTDIDAAKVYMGEMGRLKSYENQKPPFDAKNPFLAAVTTNRKLNQGTERHLMHLELDISDSKIRYESGDHVAVYPANDSALVNQLGKILGADLDVVMSLNNLDEESNKKHPFPCPTSYRTALTYYLDITNPPRTNVLYELAQYASEPSEQELLRKMASSSGEGKELYLSWVVEARRHILAILQDCPSLRPPIDHLCELLPRLQARYYSIASSSKVHPNSVHICAVVVEYETKAGRINKGVATNWLRAKEPAGENGGRALVPMFVRKSQFRLPFKATTPVIMVGPGTGVAPFIGFIQERAWLRQQGKEVGETLLYYGCRRSDEDYLYREELAQFHRDGALTQLNVAFSREQSHKVYVQHLLKQDREHLWKLIEGGAHIYVCGDARNMARDVQNTFYDIVAELGAMEHAQAVDYIKKLMTKGRYSLDVWS,seq_4e097485fc20c28d,0.03,-1.5228787452803376,s^(-1),wildtype,SABIO, +fold5_WT_idx001406,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,1406,1.1.1.21,Sus scrofa,indole-3-acetaldehyde,N=C(N)NCCC[C@H](N)C(=O)O,MEEKEILWNEAKAFIAACYQELGKEEEVKDRLADIKSEIDLTGSYVHTKEELEHGAKMAWRNSNRCIGRLFWNSLNVIDRRDVRTKEEVRDALFHHIETATNNGKIRPTITIFPPEEKGEKQVEIWNHQLIRYAGYESDGERIGDPASCSLTAACEELGWRGERTDFDLLPLIFRMKGDEQPVWYELPRSLVIEVPITHPDIEAFSDLELKWYGVPIISDMKLEVGGIHYNAAPFNGWYMGTEIGARNLADEKRYDKLKKVASVIGIAADYNTDLWKDQALVELNKAVLHSYKKQGVSIVDHHTAASQFKRFEEQEEEAGRKLTGDWTWLIPPISPAATHIFHRSYDNSIVKPNYFYQDKPYE,seq_5f261369c533f3f8,0.001833333,-2.736758644188059,s^(-1),wildtype,SABIO, +fold5_WT_idx001475,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,1475,1.1.1.213,Rattus norvegicus,p-nitrobenzaldehyde,[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+3],MKIRFVFILSVLISGVCCISKNVSRRVANRMTAHSRFLFVHDKYKRNKNFKLKNNKEENNFINLYTVKNPLKCKIVDKINLVRPNSPNEVYHLEINHNGLFKYLEGHTCGIIPYYNELDNNPNNQINKDHNIINTTNHTNHNNIALSHIKKQRCARLYSISSSNNMENLSVAIKIHKYEQTENAPNITNYGYCSGFIKNLKINDDIYLTGAHGYFNLPNDAIQKNTNFIFIATGTGISPYISFLKKLFAYDKNNLYNRNSNYTGYITIYYGVYNEDSILYLNELEYFQKMYPNNINIHYVFSYKQNSDATSFYVQDEIYKRKTEFLNLFNNYKCELYICGHKSIRYKVMDILKSHDQFDEKKKKRVHVEVY,seq_4cecaa903ab4afcd,214.0,2.330413773349191,s^(-1),wildtype,SABIO, +fold5_WT_idx001508,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,1508,1.1.1.213,Homo sapiens,nadp+,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MVRVAINGFGRIGRLVMRIALQRKNVEVVALNDPFISNDYSAYMFKYDSTHGRYAGEVSHDDKHIIVDGHKIATFQERDPANLPWASLNIDIAIDSTGVFKELDTAQKHIDAGAKKVVITAPSSTAPMFVMGVNEEKYTSDLKIVSNASCTTNCLAPLAKVINDAFGIEEGLMTTVHSMTATQKTVDGPSHKDWRGGRTASGNIIPSSTGAAKAVGKVLPELQGKLTGMAFRVPTVDVSVVDLTVKLNKETTYDEIKKVVKAAAEGKLKGVLGYTEDAVVSSDFLGDSNSSIFDAAAGIQLSPKFVKLVSWYDNEYGYSTRVVDLVEHVAKA,seq_0bb3a8cb55a9e2a3,8.63,0.9360107957152096,s^(-1),wildtype,SABIO, +fold5_WT_idx001514,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,1514,1.1.1.213,Homo sapiens,"5alpha-androstane-3,17-dione",N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MASNMLSIANPSLRVYNKGFSEFSGLHTSSLPFGRKGSDDLMAFVSFQTNAVGGKRSSQNGVVEAKLKVAINGFGRIGRNFLRCWHGRKDSPLDVVVINDTGGVKQASHLLKYDSILGTFDADVKTAGDSAISVDGKVIKVVSDRNPVNLPWGDMGIDLVIEGTGVFVDRDGAGKHLQAGAKKVLITAPGKGDIPTYVVGVNEEGYTHADTIISNASCTTNCLAPFVKVLDQKFGIIKGTMTTTHSYTGDQRLLDASHRDLRRARAACLNIVPTSTGAAKAVALVLPNLKGKLNGIALRVPTPNVSVVDLVVQVSKKTFAEEVNAAFRESADNELKGILSVCDEPLVSIDFRCTDVSSTIDSSLTMVMGDDMVKVIAWYDNEWGYSQRVVDLADIVANKWQ,seq_2c12ba09cf6ab06e,61.0,1.7853298350107671,s^(-1),wildtype,SABIO, +fold5_WT_idx001547,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,1547,1.1.1.239,Homo sapiens,"5alpha-androstane-3alpha,17beta-diol",N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MSSSAMPDVPAPLTNLQFKYTKIFINNEWHSSVSGKKFPVFNPATEEKLCEVEEGDKEDVDKAVKAARQAFQIGSPWRTMDASERGRLLNKLADLIERDRLLLATMEAMNGGKLFSNAYLMDLGGCIKTLRYCAGWADKIQGRTIPMDGNFFTYTRSEPVGVCGQIIPWNFPLLMFLWKIGPALSCGNTVVVKPAEQTPLTALHMGSLIKEAGFPPGVVNIVPGYGPTAGAAISSHMDVDKVAFTGSTEVGKLIKEAAGKSNLKRVSLELGGKSPCIVFADADLDNAVEFAHQGVFYHQGQCCIAASRLFVEESIYDEFVRRSVERAKKYVLGNPLTPGVSQGPQIDKEQYEKILDLIESGKKEGAKLECGGGPWGNKGYFIQPTVFSDVTDDMRIAKEEIFGPVQQIMKFKSLDDVIKRANNTFYGLSAGIFTNDIDKAITVSSALQSGTVWVNCYSVVSAQCPFGGFKMSGNGRELGEYGFHEYTEVKTVTIKISQKNS,seq_98b7fe2506531532,8.6,0.9344984512435677,s^(-1),wildtype,SABIO, +fold5_WT_idx001571,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,1571,1.1.1.267,Escherichia coli,1-deoxy-d-xylulose 5-phosphate,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MTKLHFDTAEPVKITLPNGLTYEQPTGLFINNKFMKAQDGKTYPVEDPSTENTVCEVSSATTEDVEYAIECADRAFHDTEWATQDPRERGRLLSKLADELESQIDLVSSIEALDNGKTLALARGDVTIAINCLRDAAAYADKVNGRTINTGDGYMNFTTLEPIGVCGQIIPWNFPIMMLAWKIAPALAMGNVCILKPAAVTPLNALYFASLCKKVGIPAGVVNIVPGPGRTVGAALTNDPRIRKLAFTGSTEVGKSVAVDSSESNLKKITLELGGKSAHLVFDDANIKKTLPNLVNGIFKNAGQICSSGSRIYVQEGIYDELLAAFKAYLETEIKVGNPFDKANFQGAITNRQQFDTIMNYIDIGKKEGAKILTGGEKVGDKGYFIRPTVFYDVNEDMRIVKEEIFGPVVTVAKFKTLEEGVEMANSSEFGLGSGIETESLSTGLKVAKMLKAGTVWINTYNDFDSRVPFGGVKQSGYGREMGEEVYHAYTEVKAVRIKL,seq_3a3cc1b7476b91c7,63.0,1.7993405494535817,s^(-1),wildtype,SABIO, +fold5_WT_idx001645,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,1645,1.1.1.27,Geobacillus stearothermophilus,nadh,N[C@@H](CC1(C(=O)O)C=CC(O)C=C1)C(=O)[O-],MLLHFSPAKPLISPPNLRRNSPTFLISPPRSLRIRAIDAAQIFDYETQLKSEYRKSSALKIAVLGFGNFGQFLSKTLIRHGHDLITHSRSDYSDAANSIGARFFDNPHDLCEQHPDVVLLCTSILSTESVLRSFPFQRLRRSTLFVDVLSVKEFPKALFIKYLPKEFDILCTHPMFGPESGKHSWSGLPFVYDKVRIGDAASRQERCEKFLRIFENEGCKMVEMSCEKHDYYAAGSQFVTHTMGRVLEKYGVESSPINTKGYETLLDLVENTSSDSFELFYGLFMYNPNALEQLERLDMAFESVKKELFGRLHQQYRKQMFGGEVQSPKKTEQKLLNDGGVVPMNDISSSSSSSSSSS,seq_30c67122aa6d5b38,37.3,1.5717088318086876,s^(-1),wildtype,SABIO, +fold5_WT_idx001646,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,1646,1.1.1.27,Geobacillus stearothermophilus,3-hydroxypyruvate,O=C(O)C(=O)CC1(C(=O)O)C=CC(O)C=C1,MLLHFSPAKPLISPPNLRRNSPTFLISPPRSLRIRAIDAAQIFDYETQLKSEYRKSSALKIAVLGFGNFGQFLSKTLIRHGHDLITHSRSDYSDAANSIGARFFDNPHDLCEQHPDVVLLCTSILSTESVLRSFPFQRLRRSTLFVDVLSVKEFPKALFIKYLPKEFDILCTHPMFGPESGKHSWSGLPFVYDKVRIGDAASRQERCEKFLRIFENEGCKMVEMSCEKHDYYAAGSQFVTHTMGRVLEKYGVESSPINTKGYETLLDLVENTSSDSFELFYGLFMYNPNALEQLERLDMAFESVKKELFGRLHQQYRKQMFGGEVQSPKKTEQKLLNDGGVVPMNDISSSSSSSSSSS,seq_30c67122aa6d5b38,3.4,0.5314789170422551,s^(-1),wildtype,SABIO, +fold5_MD_idx001665,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,MD,1665,1.1.1.27,Toxoplasma gondii,pyruvate,N[C@@H](CS)C(=O)O,QKVLGRIQAQVLRSRATNALANVVRHEATSSRTAAKPAATSKEFRERQVRFNIKNEQTEGRPLYLDAQATTPMDPRVLDAMLPYLTNFYGNPHSRTHAYGWETESAVEKAREQVATLIGADPKEIIFTSGATESNNIAVKGVARFYGTKKRHVITTQTEHKCVLDSCRALENEGFKVTYLPVLANGLIDLQQLEETITSETSLVSIMTVNNEIGVRQPVDEIGKLCRSRRVFFHTDAAQAVGKVPLDVNAMNIDLMSISGHKIYGPKGVGALYVRRRPRVRLEPIQSGGGQERGLRSGTVPAPLAVGLGAAAELSLREMDYDKKWVDFLSNRLLDRISSALPHVIRNGDAKATYNGCLNLSFAYVEGESLLMALKDVALSSGSACTSASLEPSYVLRAIGTDEDLAHSSIRFGIGRFTTVEEVDYTADKCIKHVERLREMSPLWEMVQEGIDLKTIQWSQH,seq_13d9f17691ef0899,0.04333333,-1.3631779358200948,s^(-1),wildtype,SABIO, +fold5_MD_idx001667,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,MD,1667,1.1.1.27,Toxoplasma gondii,pyruvate,N[C@@H](CS)C(=O)O,STRRQAITLYRNLLRESEKLPSYNFRMYAARKIRDTFRANRSTRDFAEIDRQMAEGQQNLELIRRQVIIGHLYSADKLVIENKKTLKPSDD,seq_4349b9b514fdcf47,0.04333333,-1.3631779358200948,s^(-1),wildtype,SABIO, +fold5_WT_idx001813,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,1813,1.1.1.37,Plasmodium falciparum,nad+,CSCC[C@H](N)C(=O)O,ADDKNPLEECFREDDYEEFLEIAKNGLKKTSNPKHIVYPVKPSEQLYEESLRDQLPTSMHRYPSMIQKIFFAGEYTANAHGWIDSTIK,seq_bdc119f4a4d86112,74.2,1.8704039052790271,s^(-1),wildtype,BRENDA, +fold5_WT_idx001901,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,1901,1.1.1.38,Escherichia coli,nad+,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MTALSRTPVFDAADTAALLDYPALLATLARTVADYAAGEIVSPERLVVPLQAGGVMLSMPSSAHDLAIHKLVNVCPGNAARGLPTILGQVIACDATTGEMRFVLDGPTVTGRRTAAVTALGVQALHGTPREILLIGTGKQAANHAEAFTALFPDARLHVRGSRAASAAEFCAAHRAHAPQLMPLDGDAIPDAIDVVVTLTTSRTPVYRDAAREGRLVVGVGAFTADAAEIAADTVRRSRLVVDDPAGARHEAGDLIVANVDWQQVASLADVLNGTFARGGPMLFKTVGCAAWDLAACRTARDALAAREQR,seq_c9da6fd9e180a8f0,25.0,1.3979400086720377,s^(-1),wildtype,BRENDA, +fold5_WT_idx001903,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,1903,1.1.1.387,Pseudomonas aeruginosa,l-serine,O=C([O-])C1=NCCC1,MSESLAEVVLSLDEVHALALRVLTHNGMSAAHAQAIANVITQGQRDECHSHGVYRLLVCVRSLKKGKVDPQAVPTLRRLSSSIVAVDAHRGFSLLSFETGLPVLVEMAKQHGIAAMAINHCYHFSALWPEVEAIAAEGLVGIAMNPSHSWVAPEGGREPVFGTNPIAFAWPRPDGVPFVFDFATSAIARGDIELHAKQGKAIPPHWAIDADGQPTTDPKAALQGAMRTFGGHKGSALAAMVELLGGALIGDMTSRESMAFDEGVGATPCHGELVIAFDPKVFLGDELDAGLARGERMFASITGQGARLPSQRRFDARARSIAHGVRIPKALYDEILTLLD,seq_c4164202d1aa6760,54.0,1.7323937598229686,s^(-1),wildtype,SABIO, +fold5_WT_idx001975,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,1975,1.1.1.40,Zea mays,l-malate,O=N[O-],MAEQMQISRRTILAGAALAGALAPVLATTSAWGQGAVRKATAAEIAALPRQKVELVDPPFVHAHSQVAEGGPKVVEFTMVIEEKKIVIDDAGTEVHAMAFNGTVPGPLMVVHQDDYLELTLINPETNTLMHNIDFHAATGALGGGGLTEINPGEKTILRFKATKPGVFVYHCAPPGMVPWHVVSGMNGAIMVLPREGLHDGKGKALTYDKIYYVGEQDFYVPRDENGKYKKYEAPGDAYEDTVKVMRTLTPTHVVFNGAVGALTGDKAMTAAVGEKVLIVHSQANRDTRPHLIGGHGDYVWATGKFNTPPDVDQETWFIPGGAAGAAFYTFQQPGIYAYVNHNLIEAFELGAAAHFKVTGEWNDDLMTSVLAPSGT,seq_d09f5e08a200bbbb,1046.0,3.0195316845312554,s^(-1),wildtype,SABIO, +fold5_WT_idx001978,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,1978,1.1.1.40,Zea mays,l-malate,O=N[O-],MMKKMTGKTFALSALVAASFMAAGAMASDKTEPRNEVYKDKFKNQYNSWHDTAKSEELVDALEQDPNMVILWAGYAFAKDYKAPRGHMYAVTDVRNTLRTGAPKNAEDGPLPMACWSCKSPDVPRLIEEQGEDGYFKGKWAKGGPEVTNTIGCSDCHEKGSPKLRISRPYVDRALDAIGTPFSKASKQDKESMVCAQCHVEYYFEKKEDKKGFVKFPWDMGVTVDQMEVYYDGIEFSDWTHALSKTPMLKAQHPEYETWKMGIHGKNNVSCVDCHMPKVTSPEGKKFTDHKVGNPFDRFEETCATCHSQTKEFLVGVTNERKAKVKEMKLKAEEQLVKAHFEAAKAWELGATEAEMKPILTDIRHAQWRWDLAIASHGVAAHAPEEALRVLGTSVNKAADARVKLAQLLAKKGLTDPVAIPDISTKAKAQAVLGMDMEKMNAEKEAFKKDMLPKWDAEAKKREATYK,seq_0754d4dd1c066cc6,415.5,2.61857102812013,s^(-1),wildtype,SABIO, +fold5_WT_idx001982,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,1982,1.1.1.40,Zea mays,l-malate,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MSRKIVVVGGVAGGASVAARLRRLSEEDEIIMVERGEYISFANCGLPYYIGGVITERQKLLVQTVERMSKRFNLDIRVLSEVVKINKEEKTITIKNVTTNETYNEAYDVLILSPGAKPIVPSIPGIEEAKALFTLRNVPDTDRIKAYIDEKKPRHATVIGGGFIGVEMVENLRERGIEVTLVEMANQVMPPIDYEMAAYVHEHMKNHDVELVFEDGVDALEENGAVVRLKSGSVIQTDMLILAIGVQPESSLAKGAGLALGVRGTIKVNEKFQTSDPHIYAIGDAIEVKDFVTETETMIPLAWPANRQGRMLADIIHGHTDSLYKGTLGTSVAKVFDLTVATTGLNEKILKRLNIPYEVVHVQANSHAGYYPNATPVLIKLIFNKDSGKIYGAQTLGRDGVDKRMDVIATAIKANLTVLDLPDLELSYAPPYSSAKDPVNMVGYAASNIVDGFVDTVQWHEIDRIVENGGYLIDVREPNELKQGMIKGSINIPLDELRDRLEEVPVDKDIYITCQLGMRGYVAARMLMEKGYKVKNVDGGFKLYGTVLPERIVY,seq_d988e52c81ae4b65,27.0,1.4313637641589874,s^(-1),wildtype,SABIO, +fold5_WT_idx002008,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,2008,1.1.1.40,Zea mays,l-malate,CN(C)c1ccc(N=Nc2ccc(S(=O)(=O)N[C@@H](CC[S@@](C)=O)C(=O)O)cc2)cc1,MASSTRLTIIQSSFVSARTRLNYVSKTNHSGFACRSLSKPRNLSLSVYSMGSSSSSPKPDNVQEAEKNEFASLSENEWKKRLTPEQYYITRQKGTERAFTGEYWNSKTPGVYNCVCCDTPLFDSSTKFDSGTGWPSYYQPIGNNVKTKLDLSIIFMPRQEVVCAVCNAHLGHVFDDGPRPTGKRYCLNSAALKLNALEKTRD,seq_ec6ea05ff8973119,0.07,-1.154901959985743,s^(-1),wildtype,SABIO, +fold5_WT_idx002015,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,2015,1.1.1.40,Zea mays,l-malate,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MSGGSARSLGKGSAPPGPVPEGLIRVYSMRFCPFAQRTLLVLNAKGIRHQVININLKNKPEWFFQKNPSGLVPVLENSQGQLIYESAITCEYLDEAYPGKKLLPDDPYEKACQKMVFELSSKVPPLLIRFIRRENEADCSGLKEELRKEFSKLEEVLTKKKTTYFGGSSLSMIDYLIWPWFERLEALELNECIDHTPKLKLWMAAMMKDPAVSALHIEPRDLRAFNDLYLQNSPEACDYGL,seq_0cba3cfcee528e2e,7.566667,0.8789046216053754,s^(-1),wildtype,SABIO, +fold5_WT_idx002075,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,2075,1.1.1.41,Homo sapiens,isocitrate,CCCCCCCc1cc(=O)c2ccccc2n1O,MTENLQDMFESSYRGEAPEQLAARPPWSIGQPQPEILKLIEQGKVHGDVLDAGCGEAATALYLAERGHTAVGLDAAPTAIQLAKGYAAERGLTNVTFDVADISNFTGYDGRFGTIIDSTLFHSMPVELREGYQQSIVRAAAPGANYIVLVFDKAAFPPDIDGPHPVSEPELREIVSKYWTVDDISPARLYANGDGFQDGGAQRFAEFREESNGWVSMAGWLLQAHRD,seq_57b39f502cdd05da,1.045,0.01911629044707278,s^(-1),wildtype,SABIO, +fold5_WT_idx002096,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,2096,1.1.1.41,Homo sapiens,isocitrate,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MGSATNTPQINSDEEENFLFAMQLASASVLPMVLKSAIELDLLELIKKSGAGAFVSPVDLAAQLPTTNPDAHVMLDRILRLLTSYAILECRLKTLPDGGVERLYGLAPVCKFLTKNEDGVSMAPLTLMNQDKVLMESWYHLSDAVVDGGIPFNKAYGMTAFEYHGTDPRFNKVFNQGMSNHSTITMKKILETYTGFDGLKTVVDVGGGTGATLNMIVSKYPSIKGINFDLPHVIEDAPSYPGVEHVGGDMFVSVPKGDAIFMKWICHDWSDEHCVKFLKNCYDALPQNGKVILAECVLPEAPDTGLATKNVVHIDVIMLAHNPGGKERTEKEFQGLAKAAGFKQFNKACCAYNTWIMELLK,seq_af2f1127e65625c8,0.013,-1.8860566476931633,s^(-1),wildtype,SABIO, +fold5_MD_idx002100,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,MD,2100,1.1.1.41,Homo sapiens,isocitrate,C[C@](O)(C(=O)[O-])[C@H](CC(=O)[O-])C(=O)[O-],MSLHSPGQAFRAALAKENPLQIVGAINANHALLAQRAGYQAIYLSGGGVAAGSLGLPDLGISTLDDVLTDIRRITDVCPLPLLVDADIGFGSSAFNVARTVKSIAKAGAAALHIEDQVGAARCGHRPNKAIVSKEEMVDRIRAAVDARTDPNFVIMARTDALAVEGLEAALDRAQAYVDAGADMLFPEAITELSMYRRFADVAQVPILANITEFGATPLFTTDELRSAHVAMALYPLSAFRAMNRAAEKVYTVLRQEGTQKNVIDIMQTRNELYESINYYQFEEKLDALYRNKKS,seq_34eba577bb37a3d6,0.1,-1.0,s^(-1),wildtype,SABIO, +fold5_WT_idx002182,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,2182,1.1.1.42,Homo sapiens,2-oxoglutarate,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSESTPEVSSSYPPPAHFAEHANARAELYREAEEDRLAFWAKQANRLSWTTPFTEVLDWSGAPFAKWFVGGELNVAYNCVDRHVEAGHGDRVAIHWEGEPVGDRRTLTYSDLLAEVSKAANALTDLGLVAGDRVAIYLPLIPEAVIAMLACARLGIMHSVVFGGFTAAALQARIVDAQAKLLITADGQFRRGKPSPLKAAADEALAAIPDCSVEHVLVVRRTGIEMAWSEGRDLWWHHVVGSASPAHTPEPFDSEHPLFLLYTSGTTGKPKGIMHTSGGYLTQCCYTMRTIFDVKPDSDVFWCTADIGWVTGHTYGVYGPLCNGVTEVLYEGTPDTPDRHRHFQIIEKYGVTIYYTAPTLIRMFMKWGREIPDSHDLSSLRLLGSVGEPINPEAWRWYRDVIGGGRTPLVDTWWQTETGSAMISPLPGIAAAKPGSAMTPLPGISAKIVDDHGDPLPPHTEGAQHVTGYLVLDQPWPSMLRGIWGDPARYWHSYWSKFSDKGYYFAGDGARIDPDGAIWVLGRIDDVMNVSGHRISTAEVESALVAHSGVAEAAVVGVTDETTTQAICAFVVLRANYAPHDRTAEELRTEVARVISPIARPRDVHVVPELPKTRSGKIMRRLLRDVAENRELGDTSTLLDPTVFDAIRAAK,seq_40e04da852a33d90,0.02,-1.6989700043360187,s^(-1),wildtype,SABIO, +fold5_WT_idx002228,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,2228,1.1.1.42,Homo sapiens,nadp+,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MALLTAAARLFGAKNASCLVLAARHASASSTNLKDILADLIPKEQARIKTFRQQHGNTVVGQITVDMMYGGMRGMKGLVYETSVLDPDEGIRFRGYSIPECQKMLPKAKGGEEPLPEGLFWLLVTGQIPTEEQVSWLSKEWAKRAALPSHVVTMLDNFPTNLHPMSQLSAAITALNSESNFARAYAEGIHRTKYWELIYEDCMDLIAKLPCVAAKIYRNLYREGSSIGAIDSKLDWSHNFTNMLGYTDAQFTELMRLYLTIHSDHEGGNVSAHTSHLVGSALSDPYLSFAAAMNGLAGPLHGLANQEVLVWLTQLQKEVGKDVSDEKLRDYIWNTLNSGRVVPGYGHAVLRKTDPRYTCQREFALKHLPHDPMFKLVAQLYKIVPNVLLEQGKAKNPWPNVDAHSGVLLQYYGMTEMNYYTVLFGVSRALGVLAQLIWSRALGFPLERPKSMSTDGLIKLVDSK,seq_c8b2a539d3dec3ff,96.0,1.9822712330395684,s^(-1),wildtype,SABIO, +fold5_WT_idx002235,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,2235,1.1.1.42,Homo sapiens,isocitrate,O=C(O)CC(=O)C(=O)O,MTAAKPNPYAAKPGDYLSNVNNFQLIDSTLREGEQFANAFFDTEKKIEIARALDDFGVDYIELTSPVASEQSRKDCEAICKLGLKAKILTHIRCHMDDAKVAVETGVDGVDVVIGTSKFLRQYSHGKDMNYIAKSAVEVIEFVKSKGIEIRFSSEDSFRSDLVDLLNIYKTVDKIGVNRVGIADTVGCANPRQVYELIRTLKSVVSCDIECHFHNDTGCAIANAYTALEGGARLIDVSVLGIGERNGITPLGGLMARMIVAAPDYVKSKYKLHKIRDIENLVADAVEVNIPFNNPITGFCAFTHKAGIHAKAILANPSTYEILDPHDFGMKRYIHFANRLTGWNAIKARVDQLNLNLTDDQIKEVTAKIKKLGDVRSLNIDDVDSIIKNFHAEVSTPQVLSAKKNKKNDSDVPELATIPAAKRTKPSA,seq_a43d5b4201ae690d,0.3,-0.5228787452803376,s^(-1),wildtype,SABIO, +fold5_WT_idx002242,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,2242,1.1.1.42,Saccharomyces cerevisiae,isocitrate,O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO,MSQPIFNDKQFQEALSRQWQRYGLNSAAEMTPRQWWLAVSEALAEMLRAQPFAKPVANQRHVNYISMEFLIGRLTGNNLLNLGWYQDVQDSLKAYDINLTDLLEEEIDPALGNGGLGRLAACFLDSMATVGQSATGYGLNYQYGLFRQSFVDGKQVEAPDDWHRSNYPWFRHNEALDVQVGIGGKVTKDGRWEPEFTITGQAWDLPVVGYRNGVAQPLRLWQATHAHPFDLTKFNDGDFLRAEQQGINAEKLTKVLYPNDNHTAGKKLRLMQQYFQCACSVADILRRHHLAGRKLHELADYEVIQLNDTHPTIAIPELLRVLIDEHQMSWDDAWAITSKTFAYTNHTLMPEALERWDVKLVKGLLPRHMQIINEINTRFKTLVEKTWPGDEKVWAKLAVVHDKQVHMANLCVVGGFAVNGVAALHSDLVVKDLFPEYHQLWPNKFHNVTNGITPRRWIKQCNPALAALLDKSLQKEWANDLDQLINLEKFADDAKFRQQYREIKQANKVRLAEFVKVRTGIEINPQAIFDIQIKRLHEYKRQHLNLLHILALYKEIRENPQADRVPRVFLFGAKAAPGYYLAKNIIFAINKVADVINNDPLVGDKLKVVFLPDYCVSAAEKLIPAADISEQISTAGKEASGTGNMKLALNGALTVGTLDGANVEIAEKVGEENIFIFGHTVEQVKAILAKGYDPVKWRKKDKVLDAVLKELESGKYSDGDKHAFDQMLHSIGKQGGDPYLVMADFAAYVEAQKQVDVLYRDQEAWTRAAILNTARCGMFSSDRSIRDYQARIWQAKR,seq_497fd48c2454fffd,28.0,1.4471580313422192,s^(-1),wildtype,SABIO, +fold5_MD_idx002245,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,MD,2245,1.1.1.42,Yarrowia lipolytica,isocitrate,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MRMLSRNATFNSHGQDSSYFLGWQEYEKNPYHEVHNTNGIIQMGLAENQLCFDLLESWLAKNPEAAAFKKNGESIFAELALFQDYHGLPAFKKAMVDFMAEIRGNKVTFDPNHLVLTAGATSANETFIFCLADPGEAVLIPTPYYPGFDRDLKWRTGVEIVPIHCTSSNGFQITETALEEAYQEAEKRNLRVKGVLVTNPSNPLGTTMTRNELYLLLSFVEDKGIHLISDEIFSGTAFSSPSFISVMEVLKDRNCDENSEVWQRVHVVYSLSKDLGLPGFRVGAIYSNDDMVVAAATKMSSFGLVSSQTQHLLSAMLSDKKLTKNYIAENHKRLKQRQKKLVSGLQKSGISCLNGNAGLFCWVDMRHLLRSNTFEAEMELWKKIVYEVHLNISPGSSCHCTEPGWFRVCFANLPERTLDLAMQRLKAFVGEYYNVPEVNGGSQSSHLSHSRRQSLTKWVSRLSFDDRGPIPGR,seq_b1b0bb4c10e806ed,9.6,0.9822712330395684,s^(-1),wildtype,SABIO, +fold5_WT_idx002247,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,2247,1.1.1.42,Escherichia coli,"adenosine 2',5'-bisphosphate",COc1cc(/C=C/CO)ccc1O,MHITKPHAAMFSSPGMGHVIPVIELGKRLSANNGFHVTVFVLETDAASAQSKFLNSTGVDIVKLPSPDIYGLVDPDDHVVTKIGVIMRAAVPALRSKIAAMHQKPTALIVDLFGTDALCLAKEFNMLSYVFIPTNARFLGVSIYYPNLDKDIKEEHTVQRNPLAIPGCEPVRFEDTLDAYLVPDEPVYRDFVRHGLAYPKADGILVNTWEEMEPKSLKSLLNPKLLGRVARVPVYPIGPLCRPIQSSETDHPVLDWLNEQPNESVLYISFGSGGCLSAKQLTELAWGLEQSQQRFVWVVRPPVDGSCCSEYVSANGGGTEDNTPEYLPEGFVSRTSDRGFVVPSWAPQAEILSHRAVGGFLTHCGWSSTLESVVGGVPMIAWPLFAEQNMNAALLSDELGIAVRLDDPKEDISRWKIEALVRKVMTEKEGEAMRRKVKKLRDSAEMSLSIDGGGLAHESLCRVTKECQRFLERVVDLSRGA,seq_de423f1c01583b5f,3.17,0.5010592622177514,s^(-1),wildtype,SABIO, +fold5_WT_idx002248,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,2248,1.1.1.42,Escherichia coli,l-malate,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O,MHITKPHAAMFSSPGMGHVIPVIELGKRLSANNGFHVTVFVLETDAASAQSKFLNSTGVDIVKLPSPDIYGLVDPDDHVVTKIGVIMRAAVPALRSKIAAMHQKPTALIVDLFGTDALCLAKEFNMLSYVFIPTNARFLGVSIYYPNLDKDIKEEHTVQRNPLAIPGCEPVRFEDTLDAYLVPDEPVYRDFVRHGLAYPKADGILVNTWEEMEPKSLKSLLNPKLLGRVARVPVYPIGPLCRPIQSSETDHPVLDWLNEQPNESVLYISFGSGGCLSAKQLTELAWGLEQSQQRFVWVVRPPVDGSCCSEYVSANGGGTEDNTPEYLPEGFVSRTSDRGFVVPSWAPQAEILSHRAVGGFLTHCGWSSTLESVVGGVPMIAWPLFAEQNMNAALLSDELGIAVRLDDPKEDISRWKIEALVRKVMTEKEGEAMRRKVKKLRDSAEMSLSIDGGGLAHESLCRVTKECQRFLERVVDLSRGA,seq_de423f1c01583b5f,4.52,0.6551384348113821,s^(-1),wildtype,SABIO, +fold5_WT_idx002343,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,2343,1.1.1.51,Rattus norvegicus,testosterone,C[S+](CCCN)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MEPGPDGPAASGPAAIREGWFRETCSLWPGQALSLQVEQLLHHRRSRYQDILVFRSKTYGNVLVLDGVIQCTERDEFSYQEMIANLPLCSHPNPRKVLIIGGGDGGVLREVVKHPSVESVVQCEIDEDVIQVSKKFLPGMAIGYSSSKLTLHVGDGFEFMKQNQDAFDVIITDSSDPMGPAESLFKESYYQLMKTALKEDGVLCCQGECQWLHLDLIKEMRQFCQSLFPVVAYAYCTIPTYPSGQIGFMLCSKNPSTNFQEPVQPLTQQQVAQMQLKYYNSDVHRAAFVLPEFARKALNDVS,seq_54d8d1dcdd92c11c,1.9,0.2787536009528289,s^(-1),wildtype,SABIO, +fold5_WT_idx002418,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,2418,1.1.1.86,Escherichia coli,2-dehydropantoate,NCCCCN,MAESNKEAIDSARSNVFKESESLEGTCAKIGGYDFNNGIDHSKLLKSMVSTGFQASNLGDAMIITNQMLEWRLSHDEVPEHCSEEEKKNRESVKCKIFLGFTSNLISSGVRETICYLAQHRMVDVLVTTTGGIEEDFIKCLASTYKGKFSLPGADLRSKGLNRIGNLIVPNDNYIKFEDWIIPIFDQMLIEQKTQNVLWTPSRMIARLGKEINNETSYLYWAYKNNIPVFCPSITDGSIGDMLYFHSVSNPGPGLVVDIVQDVIAMDNEAVHASPQKTGIIILGGGLPKHHICNANMMRNGADFAVFINTAQEYDGSDSGARPDEAVSWGKISSTGKAVKVHCDATIAFPLLVAETFAVKKEKASKVNGF,seq_d10540bfd4ce8506,0.032,-1.494850021680094,s^(-1),wildtype,SABIO, +fold5_WT_idx002457,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,2457,1.1.1.n11,Homo sapiens,nadph,C=C(OP(=O)(O)O)C(=O)O,MNYQNDDLRIKEIKELLPPVALLEKFPATENAANTVAHARKAIHKILKGNDDRLLVVIGPCSIHDPVAAKEYATRLLALREELKDELEIVMRVYFEKPRTTVGWKGLINDPHMDNSFQINDGLRIARKLLLDINDSGLPAAGEFLDMITPQYLADLMSWGAIGARTTESQVHRELASGLSCPVGFKNGTDGTIKVAIDAINAAGAPHCFLSVTKWGHSAIVNTSGNGDCHIILRGGKEPNYSAKHVAEVKEGLNKAGLPAQVMIDFSHANSSKQFKKQMDVCADVCQQIAGGEKAIIGVMVESHLVEGNQSLESGEPLAYGKSITDACIGWEDTDALLRQLANAVKARRG,seq_9703a13d6de56595,9.35,0.9708116108725178,s^(-1),wildtype,SABIO, +fold5_WT_idx002516,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,2516,1.1.3.15,Homo sapiens,glycolate,CC(=O)C(=O)[O-],MHVATSVIEDQPLRATPAEGETLYEFSQSPLLERQSRQESNARSYPRRIPLALKKARGLLVEDVEGRTFIDCLAGAGTLALGHNHPVVIEAIRQVLADELPLHTLDLTTPVKDQFVQDLFGLLPPALAAEAKIQFCGPTGTDAVEAALKLVRTATGRSTILSFQGGYHGMSQGALGLMGNLGPKKPLGAVLSTGVQFLPYPYDYRCPFGLGGEAGVKANLHYLENLLNDPEGGVQLPAAVIVEVVQGEGGVVPADLDWLRGLRRITEQAGVALIVDEIQSGFARTGRMFAFEHAGIVPDVVVLSKAIGGSLPLAVVVYREWLDKWQPGAHAGTFRGNQMAMAAGSAVMRYLKEHDLAAHAAAMGERLAEHLRILQRDYPQLGDIRGRGLMLGVEIVDPQGEADALGHPPTDGALASRVQRECLRRGLILELGGRHGSVVRFLPPLIIGAEQIDEVARRFARALGAALAG,seq_db5c443c7ce4bbec,1.15,0.06069784035361165,s^(-1),wildtype,SABIO, +fold5_WT_idx002551,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,2551,1.1.3.4,Penicillium amagasakiense,2-deoxy-d-glucose,N[C@H](COP(=O)(O)O)Cc1cnc[nH]1,MNPLDLIAKRAYPYETEKRDKTYLALNENPFPFPEDLVDEVFRRLNSDALRIYYDSPDEELIEKILSYLDTDFLSKNNVSVGNGADEIIYVMMLMFDRSVFFPPTYSCYRIFAKAVGAKFLEVPLTKDLRIPEVNVGEGDVVFIPNPNNPTGHVFEREEIERILKTGAFVALDEAYYEFHGESYVDFLKKYENLAVIRTFSKAFSLAAQRVGYVVASEKFIDAYNRVRLPFNVSYVSQMFAKVALDHREIFEERTKFIVEERERMKSALREMGYRITDSRGNFVFVFMEKEEKERLLEHLRTKNVAVRSFREGVRITIGKREENDMILRELEVFK,seq_246b52bd51f9eb35,0.04666667,-1.3309931880203911,s^(-1),wildtype,SABIO, +fold5_WT_idx002575,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,2575,1.1.3.9,Gibberella zeae,d-galactose,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MQSQDSCYGVAFRSIITNDEALFKKTIHFYHTLGFATVKDFNKFKHGENSLLSSGTSQDSLREVWLESFKLSEVDASGFRIPQQEATNKAQSQGALLKIRLVMSAPIDETFDTNETATITYFSTDLNKIVEKFPKQAEKLSDTLVFLKDPMGNNITFSGLANATDSAPTSKDAFLEATSEDEIISRASSDASDLLRQTLGSSQKKKKIAVMTSGGDSPGMNAAVRAVVRTGIHFGCDVFAVYEGYEGLLRGGKYLKKMAWEDVRGWLSEGGTLIGTARSMEFRKREGRRQAAGNLISQGIDALVVCGGDGSLTGADLFRHEWPSLVDELVAEGRFTKEEVAPYKNLSIVGLVGSIDNDMSGTDSTIGAYSALERICEMVDYIDATAKSHSRAFVVEVMGRHCGWLALMAGIATGADYIFIPERAVPHGKWQDELKEVCQRHRSKGRRNNTIIVAEGALDDQLNPVTANDVKDALIELGLDTKVTILGHVQRGGTAVAHDRWLATLQGVDAVKAVLEFTPETPSPLIGILENKIIRMPLVESVKLTKSVATAIENKDFDKAISLRDTEFIELYENFLSTTVKDDGSELLPVSDRLNIGIVHVGAPSAALNAATRAATLYCLSHGHKPYAIMNGFSGLIQTGEVKELSWIDVENWHNLGGSEIGTNRSVASEDLGTIAYYFQKNKLDGLIILGGFEGFRSLKQLRDGRTQHPIFNIPMCLIPATVSNNVPGTEYSLGVDTCLNALVNYTDDIKQSASATRRRVFVCEVQGGHSGYIASFTGLITGAVSVYTPEKKIDLASIREDITLLKENFRHDKGENRNGKLLVRNEQASSVYSTQLLADIISEASKGKFGVRTAIPGHVQQGGVPSSKDRVTASRFAVKCIKFIEQWNKKNEASPNTDAKVLRFKFDTHGEKVPTVEHEDDSAAVICVNGSHVSFKPIANLWENETNVELRKGFEVHWAEYNKIGDILSGRLKLRAEVAALAAENK,seq_9aaa9713c0af729d,209.6,2.321391278311689,s^(-1),wildtype,SABIO, +fold5_WT_idx002601,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,2601,1.1.3.9,Gibberella zeae,d-galactose,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKIVIAPDSYKESLSASEVAQAIEKGFREIFPDAQYVSVPVADGGEGTVEAMIAATQGAERHAWVTGPLGEKVNASWGISGDGKTAFIEMAAASGLELVPAEKRDPLVTTSRGTGELILQALESGATNIIIGIGGSATNDGGAGMVQALGAKLCDANGNEIGFGGGSLNTLNDIDISGLDPRLKDCVIRVACDVTNPLVGDNGASRIFGPQKGASEAMIVELDNNLSHYAEVIKKALHVDVKDVPGAGAAGGMGAALMAFLGAELKSGIEIVTTALNLEEHIHDCTLVITGEGRIDSQSIHGKVPIGVANVAKKYHKPVIGIAGSLTDDVGVVHQHGIDAVFSVLTSIGTLDEAFRGAYDNICRASRNIAATLAIGMRNAG,seq_a8bf8dfde75f6eb6,2.5,0.3979400086720376,s^(-1),wildtype,SABIO, +fold5_WT_idx002636,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,2636,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKFAVSSKGDQVSDTLKSKIQAYLLDFDMELDENEPEIVISVGGDGTLLYAFHRYSDRLDKTAFVGVHTGHLGFYADWVPHEIEKLVLAIAKTPYHTVEYPLLEVIVTYHENEREERYLALNECTIKSIEGSLVADVEIKGQLFETFRGDGLCLSTPSGSTAYNKALGGAIIHPSIRAIQLAEMASINNRVFRTVGSPLLLPSHHDCMIKPRNEVDFQVTIDHLTLLHKDVKSIRCQVASEKVRFARFRPFPFWKRVQDSFIGKGE,seq_34a701dcd37c57b7,8.0,0.9030899869919435,s^(-1),wildtype,SABIO, +fold5_WT_idx002638,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,2638,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MNNHFKCIGIVGHPRHPTALTTHEMLYRWLCTKGYEVIVEQQIAHELQLKNVKTGTLAEIGQLADLAVVVGGDGNMLGAARTLARYDIKVIGINRGNLGFLTDLDPDNAQQQLADVLEGHYISEKRFLLEAQVCQQDCQKRISTAINEVVLHPGKVAHMIEFEVYIDEIFAFSQRSDGLIISTPTGSTAYSLSAGGPILTPSLDAITLVPMFPHTLSARPLVINSSSTIRLRFSHRRNDLEISCDSQIALPIQEGEDVLIRRCDYHLNLIHPKDYSYFNTLSTKLGWSKKLF,seq_3939a1dd105a0c8a,125.0,2.0969100130080562,s^(-1),wildtype,SABIO, +fold5_MD_idx002658,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,MD,2658,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",O=C([O-])[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O,MLNRLLVTGAAGGVGSAIRPHLGTLAHEVRLSDIVDLGAAEAHEEIVACDLADARAVHDLVKDCDGIIHLGGVSVERPWNDILQANILGAYNLYEAARKHGVKRVVFASSNHVTGFYPRTTRIDTEVPRRPDSLYGLSKCFGEDLASLYYHKFDIETACVRIGSCFPKPKDVRMIATWLSVDDFMRLMKRAFVAPKLGCTVVYGASANTESWWDNDKSAFLGWVPQDSSEIWREEIEQQAGEIDPNDPAVIYQGGKFVAAGHPDDAE,seq_6c82681c21481647,50.0,1.6989700043360187,s^(-1),wildtype,SABIO, +fold5_WT_idx002683,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,2683,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSLKEKTQSLFANAFGYPATHTIQAPGRVNLIGEHTDYNDGFVLPCAIDYQTVISCAPRDDRKVRVMAADYENQLDEFSLDAPIVAHENYQWANYVRGVVKHLQLRNNSFGGVDMVISGNVPQGAGLSSSASLEVAVGTVLQQLYHLPLDGAQIALNGQEAENQFVGCNCGIMDQLISALGKKDHALLIDCRSLGTKAVSMPKGVAVVIINSNFKRTLVGSEYNTRREQCETGARFFQQPALRDVTIEEFNAVAHELDPIVAKRVRHILTENARTVEAASALEQGDLKRMGELMAESHASMRDDFEITVPQIDTLVEIVKAVIGDKGGVRMTGGGFGGCIVALIPEELVPAVQQAVAEQYEAKTGIKETFYVCKPSQGAGQC,seq_aecf09c272017b25,0.5,-0.3010299956639812,s^(-1),wildtype,SABIO, +fold5_WT_idx002707,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,2707,1.10.3.2,Bacillus subtilis,syringaldazine,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSDVAIVKEGWLHKRGEYIKTWRPRYFLLKNDGTFIGYKERPQDVDQREAPLNNFSVAQCQLMKTERPRPNTFIIRCLQWTTVIERTFHVETPEEREEWTTAIQTVADGLKKQEEEEMDFRSGSPSDNSGAEEMEVSLAKPKHRVTMNEFEYLKLLGKGTFGKVILVKEKATGRYYAMKILKKEVIVAKDEVAHTLTENRVLQNSRHPFLTALKYSFQTHDRLCFVMEYANGGELFFHLSRERVFSEDRARFYGAEIVSALDYLHSEKNVVYRDLKLENLMLDKDGHIKITDFGLCKEGIKDGATMKTFCGTPEYLAPEVLEDNDYGRAVDWWGLGVVMYEMMCGRLPFYNQDHEKLFELILMEEIRFPRTLGPEAKSLLSGLLKKDPKQRLGGGSEDAKEIMQHRFFAGIVWQHVYEKKLSPPFKPQVTSETDTRYFDEEFTAQMITITPPDQDDSMECVDSERRPHFPQFSYSASGTA,seq_f5b60107549b1019,0.3666667,-0.4357285300801227,s^(-1),wildtype,SABIO, +fold5_WT_idx002711,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,2711,1.10.3.2,Bacillus subtilis,syringaldazine,Cc1[nH]c(=N)[nH]c(=N)c1OCCCOc1cc(Cl)c(Cl)cc1Cl,MQSTANYLWHTDDLLGQGATASVYKARNKKSGELVAVKVFNTTSYLRPREVQVREFEVLRKLNHQNIVKLFAVEETGGSRQKVLVMEYCSSGSLLSVLESPENAFGLPEDEFLVVLRCVVAGMNHLRENGIVHRDIKPGNIMRLVGEEGQSIYKLTDFGAARELDDDEKFVSVYGTEEYLHPDMYERAVLRKPQQKAFGVTVDLWSIGVTLYHAATGSLPFIPFGGPRRNKEIMYRITTEKPAGAIAGAQRRENGPLEWSYTLPITCQLSLGLQSQLVPILANILEVEQAKCWGFDQFFAETSDILQRVVVHVFSLSQAVLHHIYIHAHNTIAIFQEAVHKQTSVAPRHQEYLFEGHLCVLEPSVSAQHIAHTTASSPLTLFSTAIPKGLAFRDPALDVPKFVPKVDLQADYNTAKGVLGAGYQALRLARALLDGQELMFRGLHWVMEVLQATCRRTLEVARTSLLYLSSSLGTERFSSVAGTPEIQELKAAAELRSRLRTLAEVLSRCSQNITETQESLSSLNRELVKSRDQVHEDRSIQQIQCCLDKMNFIYKQFKKSRMRPGLGYNEEQIHKLDKVNFSHLAKRLLQVFQEECVQKYQASLVTHGKRMRVVHETRNHLRLVGCSVAACNTEAQGVQESLSKLLEELSHQLLQDRAKGAQASPPPIAPYPSPTRKDLLLHMQELCEGMKLLASDLLDNNRIIERLNRVPAPPDV,seq_325d44db452319f1,0.6202778,-0.20741376213671006,s^(-1),wildtype,SABIO, +fold5_WT_idx002770,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,2770,1.10.3.2,Thermus thermophilus,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MPFGNTHNKYKLNYKSEEEYPDLSKHNNHMAKVLTPDLYKKLRDKETPSGFTLDDVIQTGVDNPGHPFIMTVGCVAGDEESYTVFKDLFDPIIQDRHGGFKPTDKHKTDLNHENLKGGDDLDPHYVLSSRVRTGRSIKGYTLPPHCSRGERRAVEKLSVEALNSLTGEFKGKYYPLKSMTEQEQQQLIDDHFLFDKPVSPLLLASGMARDWPDARGIWHNDNKSFLVWVNEEDHLRVISMEKGGNMKEVFRRFCVGLQKIEEIFKKAGHPFMWNEHLGYVLTCPSNLGTGLRGGVHVKLAHLSKHPKFEEILTRLRLQKRGTGGVDTAAVGSVFDISNADRLGSSEVEQVQLVVDGVKLMVEMEKKLEKGQSIDDMIPAQK,seq_9b6c9ab78d765d9d,104.0,2.0170333392987803,s^(-1),wildtype,SABIO, +fold5_WT_idx002796,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,2796,1.10.3.2,Bacillus sp. HR03,syringaldazine,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MLIAIEGVDGAGKRTLVEKLSGAFRAAGRSVATLAFPRYGQSVAADIAAEALHGEHGDLASSVYAMATLFALDRAGAVHTIQGLCRGYDVVILDRYVASNAAYSAARLHENAAGKAAAWVQRIEFARLGLPKPDWQVLLAVSAELAGERSRGRAQRDPGRARDNYERDAELQQRTGAVYAELAAQGWGGRWLVVGADVDPGRLAATLAPPDVPS,seq_fbd42ef49aea6e8f,4.5,0.6532125137753437,s^(-1),wildtype,SABIO, +fold5_WT_idx002800,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,2800,1.10.3.2,Bacillus sp. HR03,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MRGLLVGRMQPFHRGHLQVIKSILEEVDELIICIGSAQLSHSIRDPFTAGERVMMLTKALSENGIPASRYYIIPVQDIECNALWVGHIKMLTPPFDRVYSGNPLVQRLFSEDGYEVTAPPLFYRDRYSGTEVRRRMLDDGDWRSLLPESVVEVIDEINGVERIKHLAKKEVSELGGIS,seq_bab0dcb267f46953,10.0,1.0,s^(-1),wildtype,SABIO, +fold5_WT_idx002882,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,2882,1.10.3.2,Trametes sp. C30,syringaldazine,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS,MIYGIGLDITELKRIASMAGRQKRFAERILTRSELDQYYELSEKRKNEFLAGRFAAKEAFSKAFGTGIGRQLSFQDIEIRKDQNGKPYIICTKLSQAAVHVSITHTKEYAAAQVVIERLSS,seq_56d24547678c0811,0.54166665,-0.2662679027676766,s^(-1),wildtype,SABIO, +fold5_WT_idx002897,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,2897,1.10.3.2,Klebsiella sp. 601,cu2+,O=S([O-])(O)=S,MSQSISSSTKAEEVVSVDVSQAKTLLQSGHQYLDVRTQDEFRRGHCEAAKIVNIPYMLNTPQGRVKNQEFLEQVSSLLNPADDILVGCQSGARSLKATTELVAAGYKKVRNVGGGYLAWVDHSFPINTEEEEPSAN,seq_f08f00e3bbea4c31,10.7,1.0293837776852097,s^(-1),wildtype,SABIO, +fold5_WT_idx002933,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,2933,1.10.3.2,Pseudomonas putida,syringaldazine,CCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1,MKIVPPKPFFFEAGERAVLLLHGFTGNSADVRMLGRFLESKGYTCHAPIYKGHGVPPEELVHTGPDDWWQDVMNGYEFLKNKGYEKIAVAGLSLGGVFSLKLGYTVPIEGIVTMCAPMYIKSEETMYEGVLEYAREYKKREGKSEEQIEQEMEKFKQTPMKTLKALQELIADVRDHLDLIYAPTFVVQARHDEMINPDSANIIYNEIESPVKQIKWYEQSGHVITLDQEKDQLHEDIYAFLESLDW,seq_d22f1b1f1403170f,38.0,1.5797835966168101,s^(-1),wildtype,SABIO, +fold5_WT_idx002973,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,2973,1.10.3.2,unknown prokaryotic organism,dopamine,O=C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H]1O,MAAPAPRLISVFSSPQELGASLAQLVVQQAACCLADAGARFTLGLSGGSLVSMLARELPAAAAPAGPASLARWTLGFCDERLVPFEHAESTYGLYRTHLLSKLPIFDSQVITINPALPVEEAAEDYAKKLRQAFQGDSIPVFDLLILGVGPDGHTCSLFPDHPLLQEREKIVAPISDSPKPPPQRVTLTLPVLNAARTVIYVATGEGKAAILKRILEDKEENPLPAALVQPSAGKLCWFLDEAAARLLTVPFEKHSTL,seq_b16caab46614c259,14.3,1.1553360374650619,s^(-1),wildtype,SABIO, +fold5_WT_idx003041,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,3041,1.11.1.7,Armoracia rusticana,h2o2,C[C@@H](O)C(=O)SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O,MVLGRGSLCLRSLSVLGAACARRGLGQALLGLSLCHTDFRKNLTVQQDMMKIELLPALTDNYMYLIIDEDTQEAAVVDPVQPQKVIETVKKHRVKLTTVLTTHHHWDHAGGNEKLVKLEPGLKVYGGDDRIGALTHKVTHLSTLEVGSLSVKCLSTPCHTSGHICYFVSKPGSSEPSAVFTGDTLFVAGCGKFYEGTADEMYKALLEVLGRLPPDTKVICGHEYTVNNLKFARHVEPGNTAVQEKLAWAKEKNAIGEPTVPSTLAEEFTYNPFMRVKEKTVQQHAGETDPVTTMRAIRREKDQFKVPRD,seq_4a11ae969b7bd7fc,283.3333,2.452297619901159,s^(-1),wildtype,SABIO, +fold5_WT_idx003058,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,3058,1.11.1.7,Armoracia rusticana,h2o2,O=C([O-])COP(=O)([O-])[O-],MNKFEDIRGVAFDLDGTLVDSAPGLAAAVDMALYALELPVAGEERVITWIGNGADVLMERALTWARQERATQRKTMGKPPVDDDIPAEEQVRILRKLFDRYYGEVAEEGTFLFPHVADTLGALQAKGLPLGLVTNKPTPFVAPLLEALDIAKYFSVVIGGDDVQNKKPHPDPLLLVAERMGIAPQQMLFVGDSRNDIQAAKAAGCPSVGLTYGYNYGEAIDLSQPDVIYQSINDLLPALGLPHSENQESKND,seq_84715e84f08eae18,94.0,1.9731278535996988,s^(-1),wildtype,SABIO, +fold5_WT_idx003087,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,3087,1.11.1.7,Armoracia rusticana,h2o2,N[C@@H](CO)C(=O)O,MPNITWCDLPEDVSLWPGLPLSLSGDEVMPLDYHAGRSGWLLYGRGLDKQRLTQYQSKLGAAMVIVAAWCVEDYQVIRLAGSLTARATRLAHEAQLDVAPLGKIPHLRTPGLLVMDMDSTAIQIECIDEIAKLAGTGEMVAEVTERAMRGELDFTASLRSRVATLKGADANILQQVRENLPLMPGLTQLVLKLETLGWKVAIASGGFTFFAEYLRDKLRLTAVVANELEIMDGKFTGNVIGDIVDAQYKAKTLTRLAQEYEIPLAQTVAIGDGANDLPMIKAAGLGIAYHAKPKVNEKAEVTIRHADLMGVFCILSGSLNQK,seq_04a1c772d1f67ebf,1.43,0.15533603746506178,s^(-1),wildtype,SABIO, +fold5_WT_idx003131,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,3131,1.11.1.7,Armoracia rusticana,h2o2,CCCCCCCCCCCCCCCCOCC(O)COP(=O)([O-])OCC[N+](C)(C)C,MKGKLLKGVLSLGVGLGALYSGTSAQAEASTNQNDTLKVMTHNVYMLSTNLYPNWGQTERADLIGAADYIKNQDVVILNEVFDNSASDRLLGNLKKEYPNQTAVLGRSSGSEWDKTLGNYSSSTPEDGGVAIVSKWPIAEKIQYVFAKGCGPDNLSNKGFVYTKIKKNDRFVHVIGTHLQAEDSMCGKTSPASVRTNQLKEIQDFIKNKNIPNNEYVLIGGDMNVNKINAENNNDSEYASMFKTLNASVPSYTGHTATWDATTNSIAKYNFPDSPAEYLDYIIASKDHANPSYIENKVLQPKSPQWTVTSWFQKYTYNDYSDDYPVEATISMK,seq_b5f843534a0cceeb,2.983333e-06,-5.525298267928276,s^(-1),wildtype,SABIO, +fold5_WT_idx003132,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,3132,1.11.1.7,Armoracia rusticana,h2o2,CCCCCCCCCCCCCCCCOCC(O)COP(=O)([O-])OCC[N+](C)(C)C,MKGKLLKGVLSFGIGLGVLYGGSSVQADTSTDQNNTLKVMTHNVYMLSTNLYPNWGQSQRADLIGAADYIKNQDVVILNEVFDNSASDRLLGNLKKEYPNQTAVLGRSNGNEWDKTLGSYSSSTPEDGGVAIVSKWPIVEKIQYVFAKGCGPDNLSNKGFVYTKIKKNDRFVHVIGTHLQAEDSMCGKTSPASVRTNQLKEIQDFIKNKNIPNDEYVLFGGDMNVNKINAENNSDSEYASMFKTLHASIPSYTGHTATWDATTNSIAKYNFPDSPAEYLDYIIASKDHANPSFIENKVLQPKSPQWTVTSWLKKYTYDDYSDHYPVAATISMK,seq_67ce365a551b1cbe,2.983333e-06,-5.525298267928276,s^(-1),wildtype,SABIO, +fold5_WT_idx003133,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,3133,1.11.1.7,Armoracia rusticana,h2o2,CCCCCCCCCCCCCCCCOCC(O)COP(=O)([O-])OCC[N+](C)(C)C,MKGKLLKGVLSLGVGLGALYSGTSAQAEASTNQNDTLKVMTHNVYMLSTNLYPNWGQTERADLFGAADYIKNQDVVILNEVFDNSASDRLLGNLKKEYPNQTAVLGRSSGSEWDKTLGNYSSSTPEDGGVAIVSKWPIAEKIQYVFAKGCGPDNLSNKGFVYTKIKKNDRFVHVIGTHLQAEDSMCGKTSPASVRTNQLKEIQDFIKNKNIPNNEYVLIGGDMNVNKINAENNNDSEYASMFKTLNASVPSYTGHTATWDATTNSIAKYNFPDSLAEYLDYIIASKDHANPSYIENKVLQPKSPQWTVTSWFKNIRIMITLIIIQVEATISMK,seq_b90b25e682fc31d2,2.983333e-06,-5.525298267928276,s^(-1),wildtype,SABIO, +fold5_WT_idx003296,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,3296,1.13.11.20,Arabidopsis thaliana,l-cysteine,OC1OC[C@@H](O[C@@H]2OC[C@@H](O[C@@H]3OC[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,MMTRTAILTALAALLPTATWAQDNQTYANYSSQSQPDLFPRTVATIDLSFPDCENGPLSTNLVCNTSADPWARAEALVSLFTLEELINNTQNTAPGVPRLGLPQYQVWNEALHGLDRANFSDSGEYSWATSFPMPILSMASFNRTLINQIASIIATQARAFNNAGRYGLDSYAPNINGFRSPLWGRGQETPGEDAFFLSSAYAYEYITGLQGGVDPEHVKIVATAKHFAGYDLENWGNVSRLGSNAIITQQDLSEYYTPQFLASARYAKTRSLMCSYNAVNGVPSCSNSFFLQTLLRESFNFVDDGYVSSDCDAVYNVFNPHGYALNQSGAAADSLLAGTDIDCGQTMPWHLNESFYERYVSRGDIEKSLTRLYANLVRLGYFDGNNSVYRNLNWNDVVTTDAWNISYEAAVEGITLLKNDGTLPLSKKVRSIALIGPWANATVQMQGNYYGTPPYLISPLEAAKASGFTVNYAFGTNISTDSTQWFAEAISAAKKSDVIIYAGGIDNTIEAEGQDRTDLKWPGNQLDLIEQLSKVGKPLVVLQMGGGQVDSSSLKANKNVNALVWGGYPGQSGGAALFDILTGKRAPAGRLVSTQYPAEYATQFPANDMNLRPNGSNPGQTYIWYTGTPVYEFGHGLFYTEFQESAAAGTNKTSTLDILDLVPTPHPGYEYIELVPFLNVTVDVKNVGHTPSPYTGLLFANTTAGPKPYPNKWLVGFDRLATIHPAKTAQVTFPVPLGAIARADENGNKVIFPGEYELALNNERSVVVSFSLTGNAATLENWPVWEQAVPGVLQQ,seq_733deeb2f3d732c3,0.0036,-2.4436974992327127,s^(-1),wildtype,SABIO, +fold5_WT_idx003347,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,3347,1.13.11.52,Homo sapiens,l-tryptophan,N[C@@H](CCSC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O)C(=O)O,MNTGEMKINWVSRYMPLLNKIAEEYSREKPLSGFTVGMSIHLEAKTAYLAITLSKLGAKVVITGSNPLSTQDDVAEALRSKGITVYARRTHDESIYRENLMKVLDERPDFIIDDGGDLTVISHTEREEVLENLKGVSEETTTGVRRLKALEETGKLRVPVIAVNDSKMKYLFDNRYGTGQSTWDAIMRNTNLLVAGKNVVVAGYGWCGRGIALRAAGLGARVIVTEVDPVKAVEAIMDGFTVMPMKEAVKIADFVITASGNTDVLSKEDILSLKDGAVLANAGHFNVEIPVRVLEEIAVEKFEARPNVTGYTLENGKTVFLLAEGRLVNLAAGDGHPVEIMDLSFALQIFAVLYLLENHRKMSPKVYMLPDEIDERVARMKLDSLGVKIDELTEKQRRYLRSWQ,seq_0b5f215cad8e74a1,0.14,-0.8538719643217619,s^(-1),wildtype,SABIO, +fold5_WT_idx003491,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,3491,1.14.12.17,Escherichia coli,fad,Cc1onc(-c2ccccc2)c1C(O)=N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O,MKVKYALLSAGALQLLVVGCGSSHHETHYGYATLSYADYWAGELGQSRDVLLAGNAEADRAGDLDAGMFDAVSRATHGHGAFRQQFQYAVEVLGEKVLSKQETEDSRGRKKWEYETDPSVTKMVRASASFQDLGEDGEIKFEAVEGAVALADRASSFMVDSEEYKITNVKVHGMKFVPVAVPHELKGIAKEKFHFVEDSRVTENTNGLKTMLTEDSFSARKVSSMESPHDLVVDTVGTGYHSRFGSDAEASVMLKRADGSELSHREFIDYVMNFNTVRYDYYGDDASYTNLMASYGTKHSADSWWKTGRVPRISCGINYGFDRFKGSGPGYYRLTLIANGYRDVVADVRFLPKYEGNIDIGLKGKVLTIGGADAETLMDAAVDVFADGQPKLVSDQAVSLGQNVLSADFTPGTEYTVEVRFKEFGSVRAKVVAQ,seq_6e0273c73310973e,3.7,0.568201724066995,s^(-1),wildtype,SABIO, +fold5_WT_idx003840,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,3840,1.18.1.2,Zea mays,nadph,N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(O)n1,MILSDKDIIDYVTSKRIIIKPFNKDFVGPCSYDVTLGDEFIIYDDEVYDLSKELNYKRIKIKNSILVCPLNYNLTEEKINYFKEKYNVDYVVEGGVLGTTNEYIELPNDISAQYQGRSSLGRVFLTSHQTAGWIDAGFKGKITLEIVAFDKPVILYKNQRIGQLIFSKLLSPADVGYSERKTSKYAYQKSVMPSLIHLDNHKKD,seq_3e1b7ba21bf5ca6f,0.41,-0.38721614328026455,s^(-1),wildtype,SABIO, +fold5_WT_idx003853,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,3853,1.2.1.10,Burkholderia xenovorans LB400,2-methylpropanal,[Mg+2],MALAIRSSLRAAAMGRKAFRQAVPVRVAPAQRVRSVTTASAEITAYSVEEKGPKDSLEYRMFFKQGAKEVSCWHEIPLYAGDGHLHYICEIPKETSAKMEVATDEPRTPIKQDVKKGKLRFYPYNINWNYGMLPQTWEDPGHTDATLGAAGDNDPVDVVEIGAAAAKRGGVYKVKPVGVLAMIDDGELDWKVIAISADDPKAALCNDVEDVEKHFPGEIQKVLEWFRDYKIPDGKPANKFGYDNKCMNKEFTLNVIKETHEAYVKLKSGARANSEELSLI,seq_7b8047d1e7b624b6,314.6,2.497758718287268,s^(-1),wildtype,SABIO, +fold5_WT_idx003975,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,3975,1.2.1.3,Homo sapiens,propanal,Cc1ncc(COP(=O)(O)O)c(C=O)c1O,MMEPSEYHEYQARGKEMVDYICQYLSTVRERQVTPNVKPGYLRAQIPSSAPEEPDSWDSIFGDIEQIIMPGVVHWQSPHMHAYYPALTSWPSLLGDMLADAINCLGFTWASSPACTELEMNIMDWLAKMLGLPDFFLHHHPSSQGGGVLQRTVSESTLIALLAARKNKILEMKAHEPNADESSLNARLVAYASDQAHSSVEKAGLISLVKIKFLPVDDNFSLRGEALQKAIEEDKQQGLVPVFVCATLGTTGVCAFDKLSELGPICAREGLWLHVDAAYAGTAFLRPELRGFLKGIEYADSFTFNPSKWMMVHFDCTGFWVKDKYKLQQTFSVNPIYLRHANSGVATDFMHWQIPLSRRFRSIKLWFVIRSFGVKNLQAHVRHGTDMAKYFESLVRSDPVFEIPAERHLGLVVFRLKGPNCLTESVLKEIAKTGQVFLIPATIQDKLIIRFTVTSQFTTKDDILRDWNLIREAANLVLSQHCTSQPSPRAKNLIPPPVTRDSKDLTNGLSLESVNEGGDDPVQVRKIFRLPGDSLETTMDPFDDCFSEEASDTTKHKLSSFLFSYLSVQNKKKTMRSLSCNSMPMSAQKSPPPDASVKHGGFFRARIFSGFPEEMMMMKKGGFKKLIKFYSVPSFPECSSQCGTLQLPCCPLQAMV,seq_5f0f1e356556849a,0.077,-1.1135092748275182,s^(-1),wildtype,SABIO, +fold5_WT_idx004023,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,4023,1.2.1.3,Bacillus subtilis,hexanal,C[C@@H](C(=O)O)C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MRRCEVNSKPISEYFGIPCENREMAKCLLTSSLSVRTKLLQTGVSLYNTSHGFHEEEVKKILEQFPGGSIDLLKKQNGIGILTLNNPNKMNAFSGVMMLQLLERVIELENWTEGKGLIIHGAKNTFCSGSDLNAVKALSTPESGVALSMFMQNTLTRFMRLPLISVALVQGWAMGGGAELTTACDFRLMTEESVIRFVHKEMGIVPSWGGTSRLVEIIGSRQALKVLSGTLKLDSKEALNIGLTDEVLQPSDETTALEQAQEWLEKFVSGPPQVIRGLKKSVCSARELYIEEALQNERDVLETLWGGPANLEAIAKKGKHTK,seq_e0d98139b646a5aa,1.68,0.22530928172586284,s^(-1),wildtype,SABIO, +fold5_WT_idx004042,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,4042,1.2.1.44,Arabidopsis thaliana,feruloyl-coa,N=c1nc(O)c2c([nH]1)NCC([C@H](O)[C@H](O)CO)=N2,MIFKSLKIFPFYQIYGFRFLKGMIFKKKIHLSKLNKNHDLIHIHSLTLKSIVGKNSWAQRLLQPVVLTLSMGINASLSGNMDDLSYSIDYATVYKEVFKLVENSKFENLLDLSDKISKVVLGDKCKGNWVKVIAETPKGHLLAETGLQIIRRKDGIREIDDQFFIKNLSLYTIIGINPEERVNKQNIIIDLILFKSSINLECKDDFIINTYNIEKLLKEIVKHVEESTFKTIEALALSIARISCISHNIEKIIVKVKKSCALAFAESAGVEIVRSRSCFSSNNYIKSENSIDNEAVYISLGSNLGNRIKFILDAIEKMSIKGIKVLKTSMLYESKPMYFKDQPAFYNAVCKVQTSLHPEQLLFELQLIEKELGRVKVIDKGPRCIDLDIVFYGRKIINSESLIIPHPRVLERSFVLKPLLDISGDLVHPVTGLSIASYFEKIVDHDIKPVLPFLYKNKSIDFSFRSYKAPTYIMAILNLTPDSFFDGGIHSYDSVLIDVEKFINAGATIIDIGGQSTRPGSYIIPLEEEIFRVIPAIKYLQKTYPDILISIDTFRSEVAEQAVKAGASLVNDISGGRYDPKMFNTVARLKVPICIMHMRGNFLNMDNLTDYGTDIIEQITIELEKLLNSAEKSGIPRWNIILDPGLGFSKTLHQNIELLRRFNELKSKNCFNGLPWLLGPSRKRFTGFITGDNMPKDRIWGTVAAVVASISGGCDIIRVHDVYEMYKISKMSDAIWKEIY,seq_1113f6f0ff7300a1,1.8,0.25527250510330607,s^(-1),wildtype,SABIO, +fold5_WT_idx004104,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,4104,1.20.1.1,Pseudomonas stutzeri,nad+,O=C=O,MPFHAEPLKPSDEIDMDLGHSVAAQKFKEIREVLEGNRYWARKVTSEEPEFMAEQVKGQAPNFLWIGCADSRVPEVTIMARKPGDVFVQRNVANQFKPEDDSSQALLNYAIMNVGVTHVMVVGHTGCGGCIAAFDQPLPTEENPGGTPLVRYLEPIIRLKHSLPEGSDVNDLIKENVKMAVKNVVNSPTIQGAWEQARKGEFREVFVHGWLYDLSTGNIVDLNVTQGPHPFVDDRVPRA,seq_c24aab0f336ff5f4,680000.0,5.832508912706237,s^(-1),wildtype,SABIO, +fold5_WT_idx004127,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,4127,1.3.1.12,Escherichia coli,prephenate,O=C(O)[C@@H](CO)OP(=O)(O)O,MPYIVDVYAREVLDSRGNPTVEVEVYTETGAFGRALVPSGASTGEYEAVELRDGDKDRYLGKGVLTAVNNVNEIIAPELLGFDVTEQNAIDQLLIELDGTENKGKLGANAILGVSMACARAAADFLQIPLYQYLGGFNSKTLPVPMMNIVNGGEHADNNVDIQEFMIMPVGAPNFREALRMGAQIFHSLKSVLSAKGLNTAVGDEGGFAPNLGSNEEALQTIVEAIEKAGFKPGEEVKLAMDAASSEFYNKEDGKYHLSGEGVVKTSAEMVDWYEELVSKYPIISIEDGLDENDWEGHKLLTERLGKKVQLVGDDLFVTNTKKLSEGIKNGVGNSILIKVNQIGTLTETFDAIEMAKRAGYTAVISHRSGETEDSTIADIAVATNAGQIKTGAPSRTDRVAKYNQLLRIEDQLAETAQYHGINSFYNLNK,seq_f4f1d76504ebf4ce,107.5,2.031408464251624,s^(-1),wildtype,SABIO, +fold5_WT_idx004169,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,4169,1.3.1.78,Arabidopsis thaliana,l-arogenate,Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)c(=O)nc1O,MKVLVTGGAGFIGSNFVNYMVHKYPNYTFVNVDALTYAGNLENLKPVENAPNYTFVKADITDREKMEKLVADGVDVIVNFAAESHVDRSITEPDTFVKTNIMGTQILLDIARKCNINKYVQISTDEVYGTLGETGYFTEETPLAPNSPYSASKASADLLVRAYHETYGLPVNITRCSNNYGPYHFPEKLIPLMIINALHDKELPVYGDGLNIRDWLYVEDHCAAIDLVIHKGKDGEVYNVGGNNERTNIEIVKRILKELGKSENLIRFVKDRPGHDRRYAIDATKLKTELGWQPKYDFETGIVKTIQWYLDNRDWWERIISGDYQTYYEQQYKQRLEEVQR,seq_06556266b1195919,1.9,0.2787536009528289,s^(-1),wildtype,SABIO, +fold5_WT_idx004185,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,4185,1.3.1.98,Escherichia coli,rb+,N[C@@H](CC1(C(=O)O)C=CC(O)C=C1)C(=O)[O-],MQTISPAFSCDLKSVIQPNLTAKKARYSHVNGKRVSVRCSYRSESFSFPNGVGSSRADWQSSCAILASKVVSAENSSSVAVVNGHSNGSVDLSLVPSKSQHNGKPGLIQPLTITDLSPAPSHGSTLRVAYQGVPGAYSEAAAGKAYPNSEAIPCDQFDVAFQAVELWIADRAVLPVENSLGGSIHRNYDLLLRHRLHIVGEVQIPVHHCLLALPGVRTDCITRVISHPQALAQTEGSLNKLTPKAAIEAFHDTAAAAEYIAANNLHDTAAVASARAAELYGLQILADGIQDDAGNVTRFLMLARDPIIPRTDRPFKTSIVFAAQEHKGTSVLFKVLSAFAFRNISLTKIESRPHQNCPVRVVGDENVGTSKHFEYTFYVDFEASMAEARAQNALAEVQEYTSFLRVLGSYPMDMTPWSTLPSEDV,seq_8c262d692b8add4a,1.1,0.04139268515822508,s^(-1),wildtype,SABIO, +fold5_WT_idx004214,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,4214,1.3.5.2,Saccharomyces kluyveri,l-dihydroorotate,N[C@@H](CC(=O)O)C(=O)O,MSNNIRIEEDLLGTREVPADAYYGVHTLRAIENFYISNNKISDIPEFVRGMVMVKKAAAMANKELQTIPKSVANAIIAACDEVLNNGKCMDQFPVDVYQGGAGTSVNMNTNEVLANIGLELMGHQKGEYQYLNPNDHVNKCQSTNDAYPTGFRIAVYSSLIKLVDAINQLREGFERKAVEFQDILKMGRTQLQDAVPMTLGQEFRAFSILLKEEVKNIQRTAELLLEVNLGATAIGTGLNTPKEYSPLAVKKLAEVTGFPCVPAEDLIEATSDCGAYVMVHGALKRLAVKMSKICNDLRLLSSGPRAGLNEINLPELQAGSSIMPAKVNPVVPEVVNQVCFKVIGNDTTVTMAAEAGQLQLNVMEPVIGQAMFESVHILTNACYNLLEKCINGITANKEVCEGYVYNSIGIVTYLNPFIGHHNGDIVGKICAETGKSVREVVLERGLLTEAELDDIFSVQNLMHPAYKAKRYTDESEQ,seq_97cf9decf4e2e529,1.023333,0.010016979293500409,s^(-1),wildtype,SABIO, +fold5_WT_idx004256,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,4256,1.3.8.8,Rattus norvegicus,octanoyl-coa,NCCO/C=C/[C@H](N)C(=O)O,MVQLSRKATCNSHGQVSSYFLGWEEYEKNPYDVTKNPQGIIQMGLAENQLCFDLLESWLAQNTDAACFKRDGQSVFRELALFQDYHGLSSFKNAFADFMSENRGNRVSFDSNNLVLTAGATSANETLMFCLADPGDAFLLPTPYYPGFDRDLKWRTGVEIVPIQSSSTNGFRITKLALEEAYEQAKKLDLNVKGILITNPSNPLGTTTTQTELNILFDFITKNKNIHLVSDEIYSGTVFNSSEFISVMEILKNNQLENTDVLNRVHIVCSLSKDLGLPGFRVGAIYSNDKDVISAATKMSSFGLVSSQTQYLLSSLLSDKKFTKNYLRENQKRLKNRQRKLVLGLEAIGIKCLKSNAGLFCWVDMRPLLRSKTFEAEMDLWKKIVYEVKLNISPGSSCHCEEPGWFRVCFANMIDETLKLALKRLKMLVDDENSSRRCQKSKSERLNGSRKKTMSNVSNWVFRLSFHDREAEER,seq_bda0af09a7a9a520,0.47,-0.3279021420642826,s^(-1),wildtype,SABIO, +fold5_WT_idx004264,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,4264,1.3.8.8,Homo sapiens,myristoyl-coa,N[C@@H](CCSC[C@H]1OC(O)[C@H](O)[C@@H]1O)C(=O)O,MPLLDSFTVDHTRMEAPAVRVAKTMNTPHGDAITVFDLRFCVPNKEVMPERGIHTLEHLFAGFMRNHLNGNGVEIIDISPMGCRTGFYMSLIGTPDEQRVADAWKAAMEDVLKVQDQNQIPELNVYQCGTYQMHSLQEAQDIARSILERDVRINSNEELALPKEKLQELHI,seq_2735f6ee2087dab1,0.38,-0.42021640338318983,s^(-1),wildtype,SABIO, +fold5_WT_idx004280,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,4280,1.4.1.2,Escherichia coli,l-glutamate,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MTLPNPGSVLASLTELTQVNRTHALLRRVKDLSVNEFVCLLDFITAEFQQFLRAIELINNEALENMLEKVLEAITLKIGQILQAEHTAIFLVDYDKCQLWSKVPQDNGQKFLEIRTPITVGIPGHVASTGQYLNISETATHPLFSPELERQMGYKINNILCMPVVSSKDQIVAVVQLANKTGNIPFNRNDEESFRDFAASIGIILETCQSFYVAARNQRGVTALLRATQTLGQSLDLEATLQIVMEQARILMQADRSTLFLYRKEMGELWTKVAAAADTTQLIEIRIPANRGIVGYVASTGDALNISDAYKDPRFDPTTDRKTGYLTRNILCLPVFNSANELIGVTQLINKQQGSFTASDEEFMRAFNIQAGVALENARLFENVLLEKQYQKDILQSLSDAVISTDMAGRIVTINDAALELLGCPLGDANHKSNKLLWEQNLIGRVVWEIVPIENLQMRLEDSLKSGAKHYVPEQSLIVGIYQLQMSESRVLHETQDYSILTVRDRINPDIFLPWNLPQTPQSQFITPEEVQILERSINLTVNPLTNPEGGVRGGLVVLEDISQEKRLKTTMYRYLTPHVAEQVMALGEDALMVGERKEVTVLFSDIRGYTTLTENLGAAEVVSLLNQYFETMVEAVFNYEGTLDKFIGDALMAVFGAPLPLTENHAWQAVQSALDMRQRLKEFNQRRIIQAQPQIKIGIGISSGEVVSGNIGSHKRMDYTVIGDGVNLSSRLETVTKEYGCDIILSEFTYQLCSDRIWVRQLDKIRVKGKHQAVNIYELISDRSTPLDDNTQEFLFHYHNGRTAYLVRDFTQAIACFNSAKHIRPTDQAVNIHLERAYNYQQTPPPPQWDGVWTIFTK,seq_441df2b0d217a41d,0.1166667,-0.9330530862852668,s^(-1),wildtype,SABIO, +fold5_WT_idx004281,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,4281,1.4.1.20,Lysinibacillus sphaericus,l-phenylalanine,C[C@@](CO)(OP(=O)(O)O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=N)nc2O)[C@H](O)[C@@H]1O,MNQLPRVGLGTDVHPIEPGRPCWLVGLLFPSADGCAGHSDGDVAVHALCDAVLSAAGLGDIGEVFGVDDPRWQGVSGADMLRHVVVLITQHGYRVGNAVVQVIGNRPKIGWRRLEAQAVLSRLLNAPVSVSATTTDGLGLTGRGEGLAAIATALVVSLR,seq_184f5979a89ea987,1.8,0.25527250510330607,s^(-1),wildtype,SABIO, +fold5_WT_idx004330,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,4330,1.4.1.8,Streptomyces albus,l-valine,CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O,MYKIGIILGTRPEIIKMSPVIRELTTKKFFLIHTNQHYSENMDKIFFEELNLKKPDYNLNIGSGSHGDQTGRMLMEIEKVLLKEKPDFVLVQGDTNTVLAGALAASKLGIKIGHIEAGLRSFDRKMPEETNRVLTDHISEFLFAPTKTAANNILKEGISDEKIHIVGNTIVDATIQNLKIAEKNEKVCKFISKITKNEKYFLLTLHRAENTDNFEILSKLVTSINNISKKYEKNIIFPIHPRTHKKLNEFGLINKLENNHLIKIIEPVGYLEFLGLEKNAELIITDSGGLQEEACILNVPCVTLRENTERPETLDVNSNILAGSDPENILNCVEKMLKSNRHWNNPFGDGNSGKIIVNIVFGEKKP,seq_69262c39b6fb3347,3.4,0.5314789170422551,s^(-1),wildtype,SABIO, +fold5_WT_idx004412,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,4412,1.4.3.3,Sus scrofa,d-alanine,O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MSGMRVYLGADHAGYELKQRIIEHLKQTGHEPIDCGALRYDADDDYPAFCIAAATRTVADPGSLGIVLGGSGNGEQIAANKVPGARCALAWSVQTAALAREHNNAQLIGIGGRMHTVAEALAIVDAFVTTPWSKAQRHQRRIDILAEYERTHEAPPVPGAPA,seq_8a81ee3a83e544a8,47.0,1.6720978579357175,s^(-1),wildtype,BRENDA, +fold5_WT_idx004437,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,4437,1.4.3.3,Cyprinus carpio,d-alanine,CCCCCCCCCC/C=C/CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MAAVTWSRARCWCPSLLQVLRLPVTKLHLGRPAMRATQQDFENAMNQVKLLKKDPGNEVKLRLYALYKQATEGPCTMPKPGVFDFVNKAKWDAWNALGSLPKETARQNYVDLVSSLSSSSEASSQGKGGADGKAQESKGILVTSEGGITKITFNRPSKKNAITFQMYQDIILALKNASTDDTVITVFTGAGDYYSSGNDLTNFTSASGGMEEAANKGAIVLREFVNTFIDFPKPLVAVVNGPAVGISVTLLGLFDAVYASDRATFHTPFSHLGQSPEACSSYTFPKMMGSAKAAEMLLFGKKLTAREAWAQGLVTEVFPESTFETEVWTRLKTYAKLPPNSMRISKELIRKNEKEKLHAVNEEECTTLRARWLSEECINAIMSFVTRKPKL,seq_0fed1d453dfe9fd5,540.0,2.7323937598229686,s^(-1),wildtype,SABIO, +fold5_WT_idx004482,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,4482,1.5.1.1,Azospirillum brasilense,l-pipecolate,C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O,MQPTHTLTRLTVIGKLIIASSFFLSLAVQAQQCGQTAPLINERLSYMKDVAGYKAENHLPIEDRIQEEKVINSAMAQAESLGLNGESIKPLMVAQINAAKAIQYRYRADWLSQPEPGWQPKPLDDVRANIGELSTKILEQIAEELKTCKPAEMGDKAHFINTIRQHNLTSADVEAIFSTFNQVKLK,seq_f66914101e8c5673,70.0,1.845098040014257,s^(-1),wildtype,BRENDA, +fold5_WT_idx004607,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,4607,1.6.3.1,Pseudomonas fluorescens,nadph,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MTEKLSEQLQQLGEQNLEEKADYNMRYYKYLYKKSIEEPDKFWGELAEELITWYEPWKQAFVQEEGLLTKWFVGGKLNASYNAVDRHLNSHRKYKAAIFWESEKGEKKVVTYQDLFYEVNKWANALRELGVKKGDRVTIYMPLTPEGVIAKLAVARLGAIHSVVFAGFGAQALADRIADAGAKVVITADAYYRRGKLVELKKTVDEALNILGDKSPVQKVLVYKRTGTEIPFKEGRDVYFDEVGKYKYIEPVPVEATEPLFILYTSGTTGKPKGIVHSTGGYLVGTAVMLLWSYGLSQENDVLFNTSDIGWIVGHSYITYSPLVMGRSIVIYESAPDYPYPDKWAEMIEKYRATTFGTSATAIRTLMKYGEDYVKQHDLSSLRIIVTNGEPLNYAPWKWGLEVVGGGKVFMSHQWWQTETGGPNIGYIPGVVYLPMKSGPAVGFALPGNKVTVVNEEGKETKPRERGYLVMLPPFPPMMMIGMWNDPDNERLKKTYFSKFPGIYYPGDYAMIDEDGYIWVMGRADETIKVAAHRIGAGEVESIVTSHPAVAEAAAVGIPDPVKGEAVHLFVVLKVGYKPSPQLAREIQEHVRKYMGAIVTPEVHFVDKLPKTRSGKIMRRVIKAVMMGQSAGDITTLEDEASMDEIKKAVEEFKKSLSQ,seq_a407166a001e649e,8.0,0.9030899869919435,s^(-1),wildtype,SABIO, +fold5_WT_idx004616,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,4616,1.6.5.2,Homo sapiens,nadh,N[C@@H](CS)C(=O)O,MQSWSAPAIPVVPGRGPALRLFDSADRQVRPVTPGPTATMYVCGITPYDATHLGHAATYLTFDLVHRLWLDAGHTVQYVQNVTDVDDPLFERAERDGIDWRTLGDRETQLFREDMAALRVLPPHDYVAATDAIAEVVEMVEKLLASGAAYIVEDAEYPDVYFRADATAQFGYESGYDRDTMLTLFAERGGDPDRPGKSDQLDALLWRAERPGEPSWPSPFGRGRPGWHVECSAIALTRIGTGLDIQGGGSDLIFPHHEYSAAHAESVTGERRFARHYVHTGMIGWDGHKMSKSRGNLVLVSQLRAQGVDPSAIRLGLFSGHYREDRFWSNEVLDEANARLARWRSATALPEAPDATDVIARVRQYLADDLDTPKALAALDGWCTDALSYGGHDTESPRLVATTVDALLGVDL,seq_7bcda4d1d5d0db5e,3.15,0.4983105537896005,s^(-1),wildtype,BRENDA, +fold5_WT_idx004798,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,4798,2.1.1.374,Mycobacterium abscessus,2-heptyl-4-hydroxyquinoline-n-oxide,CCO,MRAIVLERFGIENIKIEDIDDESPGIPVKITMAGLNPVDYSTVNGNIMYGVKPMPHVPGSEAIGIAMADGNYIKRGDRVIIYNRIFDGTCEQCIKGNEHLCLNGGILGVASNGVYREMIKLPEMNLFKIPDSIDDHVAASMGVGALTAYRALKTMNIEAGKTILVYGAGNTGIFTAQLARIFGLETYVVSRKKDLERYNINVLDSVPEDFKADYIINPLGGSIFEESLRHIKTGGKIVTFGILTGREAKIDIGSLYANEIKIYGSTGGTRKDLLELIKIISMNRIYLPVEKTFSLWDLKEAMNYFKNRSTGRILLKA,seq_277a7b4efccb3877,0.00086,-3.065501548756432,s^(-1),wildtype,SABIO, +fold5_WT_idx004837,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,4837,2.1.1.45,Lactobacillus casei,dump,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MIKMSVLHRFYLFFLFTKFFHCYKISYVLKNAKLAPNHAIKNINSLNLLSENKKENYYYCGENKVALVTGAGRGIGREIAKMLAKSVSHVICISRTQKSCDSVVDEIKSFGYESSGYAGDVSKKEEISEVINKILTEHKNVDILVNNAGITRDNLFLRMKNDEWEDVLRTNLNSLFYITQPISKRMINNRYGRIINISSIVGLTGNVGQANYSSSKAGVIGFTKSLAKELASRNITVNAIAPGFISSDMTDKISEQIKKNIISNIPAGRMGTPEEVANLACFLSSDKSGYINGRVFVIDGGLSP,seq_6fc5c8d3c23b255b,265.0,2.423245873936808,s^(-1),wildtype,SABIO, +fold5_WT_idx004913,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,4913,2.1.2.1,Arabidopsis thaliana,"5,6,7,8-tetrahydrofolate",OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO,MSYQQKFRLDGERAVVTGGGRAIGLCCTEALAEAGAAVVVIERSEADAEQALALRNRGYDVEVRVGDVTDAARMDAIATELADGGRPATILVNNAGIGQSGIPAQDLTDADWLRMMDVNLNGVFWCSRAFGRSMISMKRGAIVNLGSMSGTICNRPQPQTAYNVSKAAVHHLTRSLAAEWAHHGIRVNAVAPTYIETPMVVAVEANRERIPLWLADTPMARMGTPEEVASAVLFLASGAASLMTGAIVNVDAGFTCW,seq_63b12378f55bf7c7,13.91,1.1433271299920464,s^(-1),wildtype,SABIO, +fold5_WT_idx004984,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,4984,2.3.1.157,Escherichia coli,d-glucosamine 1-phosphate,CC1=CC(=O)c2ccccc2C1=O,MSSNTRVALVTGANKGIGFAIVRDLCRQFAGDVVLTARDVARGQAAVKQLQAEGLSPRFHQLDIIDLQSIRALCDFLRKEYGGLDVLVNNAAIAFQLDNPTPFHIQAELTMKTNFMGTRNVCTELLPLIKPQGRVVNVSSTEGVRALNECSPELQQKFKSETITEEELVGLMNKFVEDTKNGVHRKEGWSDSTYGVTKIGVSVLSRIYARKLREQRAGDKILLNACCPGWVRTDMGGPKAPKSPEVGAETPVYLALLPSDAEGPHGQFVTDKKVVEWGVPPESYPWVNA,seq_cc8d5e34c03da5c7,0.15,-0.8239087409443188,s^(-1),wildtype,SABIO, +fold5_MD_idx005015,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,MD,5015,2.3.1.196,Clarkia breweri,cinnamoyl-coa,CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](N=C(O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C,MAGSTEFVVRSLERVMVAPSQPSPKAFLQLSTLDNLPRVRENIFNTLLVYNASDRVSVDPAKVIRQALSKVLVYYSPFAGRLRKKENGDLEVECTGEGALFVEAMADTDLSVLGDLDDYSPSLEQLLFCLPPDTDIEDIHPLVVQVTRFTCGGFVVGVSFCHGICDGLGAGQFLIAMGEMARGEIKPSSEPIWKRELLKPEDPLYRFQYYHFQLICPPSTFGKIVQGSLVITSETINCIKQCLREESKEFCSAFEVVSALAWIARTRALQIPHSENVKLIFAMDMRKLFNPPLSKGYYGNFVGTVCAMDNVKDLLSGSLLRVVRIIKKAKVSLNEHFTSTIVTPRSGSDESINYENIVGFGDRRRLGFDEVDFGWGHADNVSLVQHGLKDVSVVQSYFLFIRPPKNNPDGIKILSFMPPSIVKSFKFEMETMTNKYVTKP,seq_a62e7356420623f1,0.000815,-3.0888423912600236,s^(-1),wildtype,SABIO, +fold5_MD_idx005016,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,MD,5016,2.3.1.196,Clarkia breweri,cinnamoyl-coa,CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](N=C(O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C,MAGSTEFVVRSLERVMVAPSQPSPKAFLQLSTLDNLPGVRENIFNTLLVYNASDRVSVDPAKVIRQALSKVLVYYSPFAGRLRKKENGDLEVECTGEGALFVEAMADTDLSVLGDLDDYSPSLEQLLFCLPPDTDIEDIHPLVVQVTRFTCGGFVVGVSFCHGICDGLGAGQFLIAMGEMARGEIKPSSEPIWKRELLKPEDPLYRFQYYHFQLICPPSTFGKIVQGSLVITSETINCIKQCLREESKEFCSAFEVVSALAWIARTRALQIPHSENVKLIFAMDMRKLFNPPLSKGYYGNVVGTVCAMDNVKDLLSGSLLRVVRIIKKAKVSLNEHFTSTIVTPRSGSDESINYENIVGFGDRRRLGFDEVDFGWGHADNVSLVQHGLKDVSVVQSYFLFIRPPKNNPDGIKILSFMPPSIVKSFKFEMETMTNKYVTKP,seq_10340b30008f3392,0.000396,-3.402304814074488,s^(-1),wildtype,SABIO, +fold5_WT_idx005147,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,5147,2.4.1.13,Solanum tuberosum,udp-d-galactose,CC(C)[C@@H]1CC[C@@H](C)CC1=O,MADTFTQRYALITGANKGIGFEICRQLASKGMKVILASRNEKRGIEARERLLKESRSISDDDVVFHQLDVVDPASAVAVAHFIETKFGRLDILVNNAGFTGVAIEGDISVYQECIEANIIAAQSGQLQPNEWAKGVFSSEDTSLNEEKVEEVLHEFMKDFIGGKLQQNHWPPNLAAYKVSKAAVNAYTRIIARKYPSFCINSVCPGFVRTDICYNLGVLSEAEGAEAPVKLALLPNGGPSGSFFSREEALSLY,seq_25a571dd1a060be2,95.9,1.9818186071706636,s^(-1),wildtype,SABIO, +fold5_MD_idx005373,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,MD,5373,2.5.1.47,Aeropyrum pernix,hydrogen sulfide,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O,MAEVLRTLAGKPKCHALRPMILFLIMLVLVLFGYGVLSPRSLMPGSLERGFCMAVREPDHLQRVSLPRMVYPQPKVLTPCRKDVLVVTPWLAPIVWEGTFNIDILNEQFRLQNTTIGLTVFAIKKYVAFLKLFLETAEKHFMVGHRVHYYVFTDQPAAVPRVTLGTGRQLSVLEVRAYKRWQDVSMRRMEMISDFCERRFLSEVDYLVCVDVDMEFRDHVGVEILTPLFGTLHSGFYGSSREAFTYERRPQSQAYIPKDEGDFYYLGGFFGGSVQEVQRLTRACHQAMMVDQANGIEAVWHDESHLNKYLLRHKPTKVLSPEYLWDQQLLGWPAVLRKLRFTAVPKNHQAVRNP,seq_1721e756053b6c3f,0.004,-2.3979400086720375,s^(-1),wildtype,SABIO, +fold5_WT_idx005564,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,5564,2.6.1.9,Thermotoga maritima,l-histidinol phosphate,COc1cc(/C=C/COC(C)=O)ccc1O,MEENGMKSKILIFGGTGYIGNHMVKGSLKLGHPTYVFSRPNSSKTTLLDEFQSLGAIMVKEELDEHEKLVELMKKVDIVICAFAIPQILDQFKILEAINAAGNIKRFLPSEFGVEEDRITALPPFEACIERKRVIRRAIEEANIPYTYVSANCFASYFVNYLLRLYDPKDEITVYGTGEARFAMNYEPDIGLYTIKVATDPRALNRVVIYRPSTNIITQLELISRWEKKIGKKFKKVHVSEEEIVALTRELPEPENIPIAILHCLFIDGVTMSYEFKENDVEASTLYPELKFTTIDELLDIFMHDPPPPASAAF,seq_3721fb8636883c9f,0.003,-2.5228787452803374,s^(-1),wildtype,SABIO, +fold5_WT_idx005588,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,5588,2.7.1.1,Trypanosoma brucei,atp,O=C(O)C(=O)Cc1ccccc1,MTKIAMYNVSPIEVPYIEDWAKKNDVEIKTTDQALTSATVDLAEGCSSVSLKPLGPVDEEVVYQKLSEYGVKCIGLRIVGFNTINFDWTKKYNLLVTNVPVYSPRAIAEMTVTQAMYLLRKIGEFRYRMDHDHDFTWPSNLISNEIYNLTVGLIGVGHIGSAVAEIFSAMGAKVIAYDVAYNPEFEPFLTYTDFDTVLKEADIVSLHTPLFPSTENMIGEKQLKEMKKSAYLINCARGELVDTGALIKALQDGEIAGAGLDTLAGESSYFGHTGLTDSEIPEDYKTLAKMPNVVITPHSAFYTETSIRNMVQICLTDQLTIAKGGRPRSIVNL,seq_aeaf945ddc696d53,8.48,0.9283958522567138,s^(-1),wildtype,SABIO, +fold5_WT_idx005650,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,5650,2.7.1.145,Drosophila melanogaster,atp,O=C(O)CC(=O)C(=O)O,MARIPYKVAVIGTGRVGATFAYTMAVVPGIARMTLVDVVPGLAKGVMEDIKHAAAVFRRSITVEAFEDVSKVENADAIVITAGKPRKADMSRRDLANVNAQIIRDIGDKLRDRNPGALYVVVTNPVDVMTMVLDDVIGSKGTVIGTGTSLDTFRFRAAVSELLNVPIVAVDGYVVGEHGEEAFVAWSTVTIKGIHIDQYIKERNINISREQIEKYVKDVAASIIASQGATIWGPAATFQEIVVSHLANESKIIPISLPQNIEGVGRVAVSVPTIISGRLKPLVQLLNEEEQERLKRAAKAIRNVYESILT,seq_b0b7545af6706c03,444.0,2.6473829701146196,s^(-1),wildtype,SABIO, +fold5_WT_idx005773,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,5773,2.7.1.33,Helicobacter pylori,(r)-pantothenate,O=C(O)[C@H](O)[C@@H](O)CO,MSRNIGVIGLGAMGFGVAQSLLRAGFNVHACDLRPEVLQRFADAGGVPCASPAELGSRCDVVLTLVVNAQQTEAVLFGANGAAAAMQPGKLVIASATVPPGFAEALGRRLAEQGLLMLDAPVSGGAARAASGEMTMMTSGPAEAYSLAEDVLAAIAGKVYRLGAAHGAGSKVKIINQLLAGVHIAAAAEAMALGLREGVDPDALYDVITHSAGNSWMFENRVPHILKGDYTPLSAVDIFVKDLGMVLDTARHSKFPLPLSAAAHQMFMMASTAGHGGEDDSAVIKIFPGIELPGKAE,seq_0d83cf3ddd51d665,29.0,1.462397997898956,s^(-1),wildtype,SABIO, +fold5_MD_idx005810,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,MD,5810,2.7.1.40,Saccharomyces cerevisiae,adp,CC(=O)C(O)COP(=O)(O)O,MNIIQGNLVGTGLKIGIVVGRFNDFITSKLLSGAEDALLRHGVDTNDIDVAWVPGAFEIPFAAKKMAETKKYDAIITLGTVIRGATTHYDYVCNEAAKGIAQAANTTGVPVIFGIVTTENIEQAIERAGTNAGNKGVDCAVSAIEMANLNRSFE,seq_050f563c99581c99,0.0054,-2.2676062401770314,s^(-1),wildtype,SABIO, +fold5_MD_idx005815,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,MD,5815,2.7.1.55,Escherichia coli,d-mannose,CC(=O)C(O)COP(=O)(O)O,MNIIQGNLVGTGLKIGIVVGRFNDFITSKLLSGAEDALLRHGVDTNDIDVAWVPGAFEIPFAAKKMAETKKYDAIITLGTVIRGATTHYDYVCNEAAKGIAQAANTTGVPVIFGIVTTENIEQAIERAGTKAGNAGVDCAVSAIEMANLNRSFE,seq_4d39a83f2f459a2b,0.0122,-1.9136401693252518,s^(-1),wildtype,SABIO, +fold5_MD_idx005817,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,MD,5817,2.7.1.59,Escherichia coli,atp,CC(=O)C(O)COP(=O)(O)O,MNIIQGNLVGTGLKIGIVVGRFNDFITSKLLSGAEDALLRHGVDTNDIDVAWVPGAFEIPFAAKKMAETKKYDAIITLGTVIRGATTHYDYVCNEAAKGIAQAANTTGVPVIFGIVTTENIEQAIEHAGTKAGNKGVDCAVSAIEMANLNRSFE,seq_c2ed4b614da51b6d,0.0389,-1.4100503986742923,s^(-1),wildtype,SABIO, +fold5_MD_idx005818,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,MD,5818,2.7.1.59,Shewanella sp.,atp,CC(=O)C(O)COP(=O)(O)O,MNIIQGNLVGTGLKIGIVVGRFNDFITSKLLSGAEDALLRHGVDTNDIDVAWVPGAFEIPFAAKKMAETKKYDAIITLGTVIRGATTHYDYVCNEAAKGIAQAANTTGVPVIFGIVTTENIEQAIERAGTKAGNKGVDCAVLAIEMANLNRSFE,seq_2a8c0f17707cd8da,0.0347,-1.4596705252091262,s^(-1),wildtype,SABIO, +fold5_WT_idx005905,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,5905,2.7.13.3,Anaeromyxobacter sp.,mg2+,OCC1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O,MKVLLIEKPGVASVVEKEIPVPGEDQTLVKVLACGICGTDYKIFSGGTNANYPVVPGHEIVGVVERSGVFEKGQMVVIDPNRSCGKCDYCRKGMSQFCENLQATGVTEPGGFAEYVLVENSQVYPVRNVPAERAVFAEPLSCVLEGVKMVKHGFYDRILVVGAGSIGVIFGLIFKKIFPGAEIVLAEKDEKRAEYVVQTFGLKVDEPKGEYDLTVECSGTVEGFKTCFEHTGKGGMLLQFSVISKDKMVEISPFEIYRKEMKILGSYLNPFTMKEAVKIIESGEFPFEKLVTDRLDLEGVKEYLSSHKKALMKGIFS,seq_4dc2c0135fe4b4d1,1.15,0.06069784035361165,s^(-1),wildtype,SABIO, +fold5_MD_idx006083,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,MD,6083,2.7.2.3,Saccharomyces cerevisiae,atp,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MEKFVLSLDEGTTSARAIIFDRESNIHGIGQYEFPQHYPRPGWVEHNPEEIWDAQLRAIKDAIQSARIEPNQIAAIGVTNQRETTLVWDKDGKPLYNAIVWQCRRTAEMVEEIKREYGTMIKEKTGLVPDAYFSASKLKWLLDNVPGLREKAEKGEVMFGTVDTFLIYRLTGEHVTDYSNASRTMLFNIKKLDWDDELLELFDIPESVLPEVRESSEVYGYTKKELLGAEIPVSGDAGDQQAALFGQAAFEAGMVKATYGTGSFILVNTDEMVLYSDNLLTTIAWGLNGRVSYALEGSIFVTGAAVQWLRDGIKIIKHASETEELATKLESNEGVYFVPAFVGLGAPYWDQFARGIIIGITRGTGREHLARATLEAIAYLTRDVVDEMEKLVQIKELRVDGGATANDFLMQFQADILNRKVIRPVVKETTALGAAYLAGLAVDYWADTREIAELWKAERIFEPKMDEKTRERLYKGWKEAVKRAMGWAKVVDSAKSN,seq_44ca176bd12851c9,6.74,0.8286598965353198,s^(-1),wildtype,SABIO, +fold5_WT_idx006092,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,6092,2.7.2.3,Saccharomyces cerevisiae,atp,O=C(O)CO,MEITNVMEYEEIARQKLPKMVYDYYASGAEDQWTLKENRNAFSRILFRPRILIDVSKIDMTTSVLGFKISMPIMIAPTAMQKMAHPEGEYATARAASAAGTIMTLSSWATSSVEEVASTGPGIRFFQLYVYRDRNVVAQLVRRAERAGFKAIALTVDTPRLGRREADIKNRFTLPPFLTLKNFEGLDLGKMDKSDDSGLSSYVAGQIDRTLSWKDIKWLQTITSLPILVKGVLTAEDTRLAIQNGAAGIIVSNHGARQLDYVPATIMALEEVVKAAQGRVPVFLDGGVRRGTDVFKALALGASGIFIGRPVVFSLAAEGEAGIRKVLQMLRDEFELTMALSGCRSLREITRDHIVTDWDLPRPVASARL,seq_4f1502e54b0fd17e,1.0,0.0,s^(-1),wildtype,SABIO, +fold5_WT_idx006350,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,6350,2.7.7.38,Escherichia coli,3-deoxy-d-manno-octulosonate,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MDKLFSMIEVEVNSQCNRTCWYCPNSVSKRKETGEMDPALYKTLMEQLSSLDFAGRISFHFYGEPLLCKNLDLFVGMTTEYIPRARPIIYTNGDFLTEKRLQTLTELGIQKFIVTQHAGAKHKFRGVYDQLAGADKEKVVYLDHSDLVLSNRGGILDNIPQASKANMSCMVPSNLAVVTVLGNVLPCFEDFNQKMVMGNIGEQHISDIWHNDKFTSFRKMLKEGHRGKSDLCKNCNNVSVQTEEQYDYVL,seq_daa861abb6b9073b,0.021,-1.6777807052660807,s^(-1),wildtype,SABIO, +fold5_MD_idx006389,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,MD,6389,2.7.7.69,Arabidopsis thaliana,l-galactose 1-phosphate,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MLGPRPVVLSGPSGAGKSTLLKRLLQEHSGIFGFSVSHTTRNPRPGEENGKDYYFVTREVMQRDIAAGDFIEHAEFSGNLYGTSKVAVQAVQAMNRICVLDVDLQGVRNIKATDLRPIYISVQPPSLHVLEQRLRQRNTETEESLVKRLAAAQADMESSKEPGLFDVVIINDSLDQAYAELKEALSEEIKKAQRTGA,seq_f0865fbf2a855165,77.7,1.8904210188009143,s^(-1),wildtype,SABIO, +fold5_MD_idx006396,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,MD,6396,2.7.7.69,Arabidopsis thaliana,phosphate,Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(O)O)O2)c(=O)nc1O,MAARRGALIVLEGVDRAGKSTQSRKLVEALCAAGHRAELLRFPERSTEIGKLLSSYLQKKSDVEDHSVHLLFSANRWEQVPLIKEKLSQGVTLVVDRYAFSGVAYTGAKENFSLDWCKQPDVGLPKPDLVLFLQLQLADAAKRGAFGHERYENGAFQERALRCFHQLMKDTTLNWKMVDASKSIEAVHEDIRVLSEDAIRTATEKPLGELWK,seq_0b241437ddbc6020,0.25,-0.6020599913279624,s^(-1),wildtype,SABIO, +fold5_WT_idx006495,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,6495,3.1.1.1,Escherichia coli,p-nitrophenyl propionate,CC(=O)N1c2ccc(O)cc2Oc2cc(O)ccc21,MGVPFFSSLRCMVDLGPCWAGGLTAEMKLLLALAGLLAILATPQPSEGAAPAVLGEVDTSLVLSSMEEAKQLVDKAYKERRESIKQRLRSGSASPMELLSYFKQPVAATRTAVRAADYLHVALDLLERKLRSLWRRPFNVTDVLTPAQLNVLSKSSGCAYQDVGVTCPEQDKYRTITGMCNNRRSPTLGASNRAFVRWLPAEYEDGFSLPYGWTPGVKRNGFPVALARAVSNEIVRFPTDQLTPDQERSLMFMQWGQLLDHDLDFTPEPAARASFVTGVNCETSCVQQPPCFPLKIPPNDPRIKNQADCIPFFRSCPACPGSNITIRNQINALTSFVDASMVYGSEEPLARNLRNMSNQLGLLAVNQRFQDNGRALLPFDNLHDDPCLLTNRSARIPCFLAGDTRSSEMPELTSMHTLLLREHNRLATELKSLNPRWDGERLYQEARKIVGAMVQIITYRDYLPLVLGPTAMRKYLPTYRSYNDSVDPRIANVFTNAFRYGHTLIQPFMFRLDNRYQPMEPNPRVPLSRVFFASWRVVLEGGIDPILRGLMATPAKLNRQNQIAVDEIRERLFEQVMRIGLDLPALNMQRSRDHGLPGYNAWRRFCGLPQPETVGQLGTVLRNLKLARKLMEQYGTPNNIDIWMGGVSEPLKRKGRVGPLLACIIGTQFRKLRDGDRFWWENEGVFSMQQRQALAQISLPRIICDNTGITTVSKNNIFMSNSYPRDFVNCSTLPALNLASWREAS,seq_48da005dbddcb2bf,186.0,2.2695129442179165,s^(-1),wildtype,SABIO, +fold5_WT_idx006497,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,6497,3.1.1.1,Sus scrofa,p-nitrophenyl butyrate,N[C@@H](Cc1ccc(O)cc1)C(=O)O,MTAPADTVHPAGQPDYVAQVATVPFRLGRPEELPGTLDELRAAVSARAGEAVRGLNRPGARTDLAALLAATERTRAALAPVGAGPVGDDPSESEANRDNDLAFGIVRTRGPVAELLVDAALAALAGILEVAVDRGSDLEDAAWQRFIGGFDALLGWLADPHSAPRPATVPGAGPAGPPVHQDALRRWVRGHHVFMVLAQGCALATACLRDSAARGDLPGAEASAAAAEALMRGCQGALLYAGDANREQYNEQIRPTLMPPVAPPKMSGLHWRDHEVLIKELAGSRDAWEWLSAQGSERPATFRAALAETYDSHIGVCGHFVGDQSPSLLAAQGSTRSAVGVIGQFRKIRLSALPEQPATQQGEPS,seq_e3da25aee1dd6abd,0.205,-0.6882461389442457,s^(-1),wildtype,SABIO, +fold5_WT_idx006531,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,6531,3.1.1.117,Sodiomyces alcalophilus,benzyl d-glucuronate,Oc1cccc(-c2ccccc2)c1O,MKKGVMRPGHIQLRVLNLESALAHYRDLLGLIEVDRDDFGRAYLKAWTEVDKFSLVLREADEPGMDFMGFKVVDEDALRQLERDLTAYGCAVEQLPAGELNSCGRRVRFQAPSGHHFELYADKEYTGKWGVNEVNPEAWPRDLKGMAAVRFDHALMYGDELPATYDLFTKVLGFYLAEQVLDENGTRVAQFLSLSTKAHDVAFIHHPEKGRLHHVSFHLETWEDLLRAADLISMTDTSIDIGPTRHGLTHGKTIYFFDPSGNRNEVFCGGDYNYPDHKPVTWTTDQLGKAIFYHDRILNERFMTVLT,seq_985c1bd3ed9fc743,200.0,2.3010299956639813,s^(-1),wildtype,SABIO, +fold5_WT_idx006626,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,6626,3.1.2.20,Homo sapiens,malonyl-coa,Oc1ccc(O)cc1,MADVVTEFGALTDYRKGGVEIIDDDPRNYVFSNVFEVAANAAPYERVAVGKNFEYVIESARAEGTSGWFSCAHDEFVLAMDGQIEVHLLKLDNSDAYVDPDSEGAVAIGEALPEGRKMGRIVLRRGHMALLPVGAAYRFYAEQPAAMLFQSIEGAVTVQKWGEICQTEAA,seq_2158e793dfa1a705,13.5,1.130333768495006,s^(-1),wildtype,SABIO, +fold5_WT_idx006628,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,6628,3.1.2.23,Arthrobacter sp.,"2,5-dihydroxybenzoyl-coa",CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1,MFFRVFLHFIRSHSATAVDFLPVMVHRLPVFKRYMGNTPQKKAVFGQCRGLPCVAPLLTTVEEAPRGISARVWGHFPKWLNGSLLRIGPGKFEFGKDKYNHWFDGMALLHQFRMAKGTVTYRSKFLQSDTYKANSAKNRIVISEFGTLALPDPCKNVFERFMSRFELPGKAAAMTDNTNVNYVRYKGDYYLCTETNFMNKVDIETLEKTEKVDWSKFIAVNGATAHPHYDLDGTAYNMGNSFGPYGFSYKVIRVPPEKVDLGETIHGVQVICSIASTEKGKPSYYHSFGMTRNYIIFIEQPLKMNLWKIATSKIRGKAFSDGISWEPQCNTRFHVVEKRTGQLLPGRYYSKPFVTFHQINAFEDQGCVIIDLCCQDNGRTLEVYQLQNLRKAGEGLDQVHNSAAKSFPRRFVLPLNVSLNAPEGDNLSPLSYTSASAVKQADGTIWCSHENLHQEDLEKEGGIEFPQIYYDRFSGKKYHFFYGCGFRHLVGDSLIKVDVVNKTLKVWREDGFYPSEPVFVPAPGTNEEDGGVILSVVITPNQNESNFILVLDAKNFEELGRAEVPVQMPYGFHGTFIPI,seq_3df5c10851ee604f,0.0053,-2.275724130399211,s^(-1),wildtype,SABIO, +fold5_WT_idx006643,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,6643,3.1.2.23,Pseudomonas sp.,4-chlorobenzoyl-coa,C/C=C/c1ccc(O)c(OC)c1,MATFDRNDPQLAGTMFPTRIEANVFDLEIEGEIPRAINGSFFRNTPEPQVTTQPFHTFIDGDGLASAFHFEDGQVDFVSRWVCTPRFEAERSARKSLFGMYRNPFTDDPSVEGIDRTVANTSIITHHGKVLAAKEDGLPYELDPQTLETRGRYDYKGQVTSHTHTAHPKFDPQTGEMLLFGSAAKGERTLDMAYYIVDRYGKVTHETWFKQPYGAFMHDFAVTRNWSIFPIMPATNSLERLKAKQPIYMWEPERGSYIGVLPRRGQGKDIRWFRAPALWVFHVVNAWEEGNRILIDLMESEILPFPFPNSQNLPFDPSKAVPRLTRWEIDLNSGNDEMKRTQLHEYFAEMPIMDFRFALQDHRYAYMGVDDPRRPLAHQQAEKIFAYNSLGVWDNHRKDYELWFTGKMSAAQEPAFVPRSPDAPEGDGYLLSVVGRLDEDRSDLVILDTQCLAAGPVATVKLPFRLRAALHGCWQSKN,seq_129f4645096611fe,5.18,0.714329759745233,s^(-1),wildtype,SABIO, +fold5_WT_idx006699,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,6699,3.1.3.11,Sus scrofa,mg2+,COc1cc(/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)O)ccc1O,MPAVLSSVLSNITDFVVHEGNGVKGLADMGLQSLPKQYIQPAEERITTSTVIVDDTIPVIDLSEWGSDPKVGDLICEAAEKWGFFQIVNHGVPLEVLEEVKAATYRFFRLPAEEKNKHSKDNSPSNNVRYGTSFTPHAEKALEWKDFLSLFYVSDEEAAALWPSACRDEALTFMRNCDAVIKRLLKSLMKGLNVTEIDGTKESLLMGSKRINMNYYPKCPNPELTVGVGRHSDVSTLTILLQDQIGGLYVRKLDSDTWVHVPPINGAIVINVGDALQILSNGRYKSIEHRVIANGSNNRISVPIFVNPRPNDIIGPLPELLESGEKAVYKNVLYSDYVKHFFRKAHDGKETVDFAKIN,seq_8209dbf98f8216b0,2.84,0.45331834004703764,s^(-1),wildtype,SABIO, +fold5_WT_idx006793,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,6793,3.1.3.89,Saccharomyces cerevisiae,co2+,O=C(O)c1ccc(O)cc1,MAVQAPSKTYGFQKAPIQLTFVVVGAGLGGVAASICLRLAGHRVILLEAATELGEVGAGIQIPPPSTKILKAIGVLDAVDKVSIHPHDILVKKYKGELLSTQNLVPYVSEKYDGMYLHIHRADYHKVLVDRAEELGVEIHTNSRVVDIDFEKATVTTATGKQYSGDVIVGYDGVRSQTRALLTGDSSGAYDTGDLAYRALIKVEDMKKVPGLEKFYANPNINFWWGPTMHIVMYFLHEGEICNVVALCPDTLPKGVLKQDASQEELLDLVKGWDQDLTTVFKLITSVSKWRLQDSRELKTWVNSKTGNFIILGDASHSTLPYLASGASQAVEDGAVLAGLFSKIESRDQIPQLLQMTENLRKWRSSQVVRGSHQCQDIYHLPDGELQEIRDSYLYDKQPELGCPNRFADPVFQDFLWGYNAFDEVERAWKEFKAGGNPTYTYPNLYKPKSSGEKDVSGGGAAATLAAGNTPAAPLSASG,seq_6cafe26db26bf469,0.136,-0.8664610916297825,s^(-1),wildtype,SABIO, +fold5_WT_idx006863,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,6863,3.2.1.177,Sulfolobus solfataricus,p-nitrophenyl-alpha-d-glucoside,C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12,MLAAMGSLAAALWAVVHPRTLLLGTVAFLLAADFLKRRRPKNYPPGPWRLPFLGNFFLVDFEQSHLEVQLFVKKYGNLFSLELGDISAVLITGLPLIKEALIHMDQNFGNRPVTPMREHIFKKNGLIMSSGQAWKEQRRFTLTALRNFGLGKKSLEERIQEEAQHLTEAIKEENGQPFDPHFKINNAVSNIICSITFGERFEYQDSWFQQLLKLLDEVTYLEASKTCQLYNVFPWIMKFLPGPHQTLFSNWKKLKLFVSHMIDKHRKDWNPAETRDFIDAYLKEMSKHTGNPTSSFHEENLICSTLDLFFAGTETTSTTLRWALLYMALYPEIQEKVQAEIDRVIGQGQQPSTAARESMPYTNAVIHEVQRMGNIIPLNVPREVTVDTTLAGYHLPKGTMILTNLTALHRDPTEWATPDTFNPDHFLENGQFKKREAFMPFSIGKRACLGEQLARTELFIFFTSLMQKFTFRPPNNEKLSLKFRMGITISPVSHRLCAVPQV,seq_dbef019cc7b33033,0.0027,-2.5686362358410126,s^(-1),wildtype,SABIO, +fold5_WT_idx006890,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,6890,3.2.1.20,Aspergillus nidulans,isomaltose,CC(O)C(O)C1CNc2[nH]c(=N)nc(O)c2N1,MEEKEILWNEAKAFIAACYQELGKEEEVKDRLADIKSEIDLTGSYVHTKEELEHGAKMAWRNSNRCIGRLFWNSLNVIDRRDVRTKEEVRDALFHHIETATNNGKIRPTITIFPPEEKGEKQVEIWNHQLIRYAGYESDGERIGDPASCSLTAACEELGWRGERTDFDLLPLIFRMKGDEQPVWYELPRSLVIEVPITHPDIEAFSDLELKWYGVPIISDMKLEVGGIHYNAAPFNGWYMGTEIGARNLADEKRYDKLKKVASVIGIAADYNTDLWKDQALVELNKAVLHSYKKQGVSIVDHHTAASQFKRFEEQEEEAGRKLTGDWTWLIPPISPAATHIFHRSYDNSIVKPNYFYQDKPYE,seq_5f261369c533f3f8,0.183,-0.7375489102695706,s^(-1),wildtype,SABIO, +fold5_MD_idx006931,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,MD,6931,3.2.1.21,Homo sapiens,daidzin,O=[N+]([O-])c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,MKFPKDFMIGYSSSPFQFEAGIPGSEDPNSDWWVWVHDPENTAAGLVSGDFPENGPGYWNLYKNDHDLAEKLGVNTIRVGVEWSRIFPKPTFNVKVPVERDENGSIVHVDVDDKAVERLDELANKEAVNHYVEMYKDWVERGRKLILNLYHWPLPLWLHNPIMVRRMGPDRAPSGWLNEESVVEFAKYAAYIAWKMGELPVMWSTMNEPNVVYEQGYMFVKGGFPPGYLSFEAADKARRNMIQAHARAYDNIKRFSKKPVGLIYAFQWFELLEGPAEVFDKFKSSKLYYFTDIVSKGSSIINAEYRRDLANRLDWLGVNYYSRLVYKIVDDKPIILHGYGFLCTPGGISPAENPCSDFGWEVYPEGLYLLLKELYNRYGVDLIVTGNGVSDSRDALRPAYLVSHVYSVWKAVNEGIPVKGYLHWSLTDNYEWAQGFRQKFGLVMVDFKTKKRYLRPSALVFREIATHNGIPDELQHLTLIQ,seq_23f6c6a3903627ed,970.0,2.9867717342662448,s^(-1),wildtype,SABIO, +fold5_WT_idx006934,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,6934,3.2.1.21,Homo sapiens,eriodictyol 7-o-beta-d-glucoside,CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2,MTTETIQSNANLAPLPPHVPEHLVFDFDMYNPSNLSAGVQEAWAVLQESNVPDLVWTRCNGGHWIATRGQLIREAYEDYRHFSSECPFIPREAGEAYDFIPTSMDPPEQRQFRALANQVVGMPVVDKLENRIQELACSLIESLRPQGQCNFTEDYAEPFPIRIFMLLAGLPEEDIPHLKYLTDQMTRPDGSMTFAEAKEALYDYLIPIIEQRRQKPGTDAISIVANGQVNGRPITSDEAKRMCGLLLVGGLDTVVNFLSFSMEFLAKSPEHRQELIERPERIPAACEELLRRFSLVADGRILTSDYEFHGVQLKKGDQILLPQMLSGLDERENACPMHVDFSRQKVSHTTFGHGSHLCLGQHLARREIIVTLKEWLTRIPDFSIAPGAQIQHKSGIVSGVQALPLVWDPATTKAV,seq_444e81a39effe888,2.75,0.43933269383026263,s^(-1),wildtype,SABIO, +fold5_WT_idx007012,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,7012,3.2.1.37,Thermoanaerobacter saccharolyticum,"3,4-dinitrophenyl-beta-d-xylopyranoside",O=C(O)CCC(=O)C(=O)O,MNPADLPDTLDVAPLTGETGEPCSFGILIKPCRAGRHIGELSVTWLRALVYSHQLVVLRGFDHFASSDSLTRYCATFGEIMMWPYGAVLELVEHANPDDHIFANSYVPLHWDGMYLDTVPEFQLFQCVHAAGDMQGGRTTFSSTNAALRIATPAVRELWARAHGRYQRSVELYSNTVEAPIIGIHPLREFPVIRFCEPPDENDATFLNPSSYSFGGINKDEEEMLLVSLMKTLRDPRVYYAHQWQTGDFVLSDNLSLLHGREQYTHHSGRHLRRVHIHGRPQIANHHLVRSE,seq_670976ad646d9450,0.22,-0.6575773191777937,s^(-1),wildtype,SABIO, +fold5_WT_idx007058,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,7058,3.2.1.8,Cellvibrio japonicus,"1,4-beta-d-xylan",O=C[O-],MKVVLVLYDAGKHAQDEERLYGCTENALGIRDWLEKQGHDVVVTSDKEGQNSVLEKNISDADVIISTPFHPAYITKERIDKAKKLKLLVVAGVGSDHIDLDYINQSGRDISVLEVTGSNVVSVAEHVVMTMLVLVRNFVPAHEQIISGGWNVAEIAKDSFDIEGKVIATIGAGRIGYRVLERLVAFNPKELLYYDYQSLSKEAEEKVGARRVHDIKELVAQADIVTINCPLHAGSKGLVNAELLKHFKKGAWLVNTARGAICVAEDVAAAVKSGQLRGYGGDVWFPQPAPKDHPWRSMANKYGAGNAMTPHYSGSVIDAQVRYAQGTKNILESFFTQKFDYRPQDIILLNGKYKTKSYGADK,seq_b9cb9df8035204ca,2.32,0.3654879848908996,s^(-1),wildtype,SABIO, +fold5_WT_idx007078,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,7078,3.3.2.10,Caenorhabditis elegans,12(13)-epome,CC(=O)C(=O)[O-],MAAVSGLVRRPLREVSGLLKRRFHWTAPAALQVTVRDAINQGMDEELERDEKVFLLGEEVAQYDGAYKVSRGLWKKYGDKRIIDTPISEMGFAGIAVGAAMAGLRPICEFMTFNFSMQAIDQVINSAAKTYYMSGGLQPVPIVFRGPNGASAGVAAQHSQCFAAWYGHCPGLKVVSPWNSEDAKGLIKSAIRDNNPVVVLENELMYGVPFEFPPEAQSKDFLIPIGKAKIERQGTHITVVSHSRPVGHCLEAAAVLSKEGVECEVINMRTIRPMDMETIEASVMKTNHLVTVEGGWPQFGVGAEICARIMEGPAFNFLDAPAVRVTGADVPMPYAKILEDNSIPQVKDIIFAIKKTLNI,seq_56769b5578058b86,0.077,-1.1135092748275182,s^(-1),wildtype,SABIO, +fold5_WT_idx007129,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,7129,3.4.11.9,Ashbya gossypii,mn2+,C[C@H](O)C=O,MSVPVQHPMYIDGQFVTWRGDAWIDVVNPATEAVISRIPDGQAEDARKAIDAAERAQPEWEALPAIERASWLRKISAGIRERASEISALIVEEGGKIQQLAEVEVAFTADYIDYMAEWARRYEGEIIQSDRPGENILLFKRALGVTTGILPWNFPFFLIARKMAPALLTGNTIVIKPSEFTPNNAIAFAKIVDEIGLPRGVFNLVLGRGETVGQELAGNPKVAMVSMTGSVSAGEKIMATAAKNITKVCLELGGKAPAIVMDDADLELAVKAIVDSRVINSGQVCNCAERVYVQKGIYDQFVNRLGEAMQAVQFGNPAERNDIAMGPLINAAALERVEQKVARAVEEGARVAFGGKAVEGKGYYYPPTLLLDVRQEMSIMHEETFGPVLPVVAFDTLEDAISMANDSDYGLTSSIYTQNLNVAMKAIKGLKFGETYINRENFEAMQGFHAGWRKSGIGGADGKHGLHEYLQTQVVYLQS,seq_28b27cb7a219c2c3,1895.0,3.2776092143040914,s^(-1),wildtype,SABIO, +fold5_WT_idx007131,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,7131,3.4.11.9,Gibberella zeae,phe-pro-ala,CC(=O)C=O,MSEQIPKTQKAVVFDTNGGQLVYKDYPVPTPKPNELLIHVKYSGVCHTDLHAWKGDWPLATKLPLVGGHEGAGVVVGMGENVKGWKIGDFAGIKWLNGSCMSCEFCQQGAEPNCGEADLSGYTHDGSFEQYATADAVQAAKIPAGTDLANVAPILCAGVTVYKALKTADLAAGQWVAISGAGGGLGSLAVQYARAMGLRVVAIDGGDEKGEFVKSLGAEAYVDFTKDKDIVEAVKKATDGGPHGAINVSVSEKAIDQSVEYVRPLGKVVLVGLPAHAKVTAPVFDAVVKSIEIKGSYVGNRKDTAEAIDFFSRGLIKCPIKIVGLSDLPEVFKLMEEGKILGRYVLDTSK,seq_1359484f76b4ca59,18.17,1.2593549273080344,s^(-1),wildtype,SABIO, +fold5_MD_idx007212,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,MD,7212,3.5.1.11,Escherichia coli,ethyl 2-phenylacetate,N=C(N)NCCC[C@H](N=C(O)[C@H](Cc1ccccc1)N=C(O)[C@@H]1CCCN1C(=O)[C@H](CO)N=C(O)[C@H](Cc1ccccc1)N=C(O)CN=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)C(=O)O,MAQACWGCYPWLVLICACAWGHPKSLNQREDVRNCSTSPPYLPVTAVNTTAQLTALREQMLTQNLSAYIIPDTDAHMSEYIGECDQRRAWITGFIGSAGIAVVTERKAALWTDSRYWTQAERQMDCNWELHKEVSTGHIVTWLLTEIPVGGRVGFDPFLFSIDSWESYDVALQDADRELVSITVNLVDLVWGSERPPLPNAPIYALQEAFAGSTWQEKVSNIRSQMQKHHERPTAVLLSALDETAWLFNLRSSDIPYNPFFYSYTLLTDSSIRLFANKSRFSSETLQYLNSSCNSSMCVQLEDYSQIRDSIQAYTSGDVKIWIGTRYTSYGLYEVIPKEKLVEDDYSPVMITKAVKNSREQALLKASHVRDAVAVIRYLAWLEKNVPTGTVDEFSGAKRVEEFRGEEEFFSGPSFETISASGLNAALAHYSPTKELHRKLSSDEMYLLDSGGQYWDGTTDITRTVHWGTPSAFQKEAYTRVLIGNIDLSRLVFPAATSGRVVEAFARKALWDVGLNYGLGTGHGIGNFLCVHEWPVGFQYGNIPMAEGMFTSIEPGYYQDGEFGIRLEDVALVVEAKTKYPGTYLTFEVVSLVPYDRKLIDVSLLSPEQLQYLNRYYQAIREKVGPELQRRGLLEELSWLQRHTEPLSARAAPTTSLGSLMTVSALAILGWSV,seq_5a60fbbf1219899a,1.82,0.2600713879850748,s^(-1),wildtype,SABIO, +fold5_WT_idx007234,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,7234,3.5.1.16,Escherichia coli,acetate,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MPIATINPATGETVKTFTAATDDEVDAAIARAHRRFADYRQTSFAQRARWANATADLLEAEADQAAAMMTLEMGKTLAAAKAEALKCAKGFRYYAENAEALLADEPADAAKVGASAAYGRYQPLGVILAVMPWNFPLWQAVRFAAPALMAGNVGLLKHASNVPQCALYLADVIARGGFPDGCFQTLLVSSGAVEAILRDPRVAAATLTGSEPAGQSVGAIAGNEIKPTVLELGGSDPFIVMPSADLDAAVSTAVTGRVQNNGQSCIAAKRFIVHADIYDDFVDKFVARMAALRVGDPTDPDTDVGPLATEQGRNEVAKQVEDAAAAGAVIRCGGKRLDRPGWFYPPTVITDISKDMALYTEEVFGPVASVFRAANIDEAVEIANATTFGLGSNAWTRDETEQRRFIDDIVAGQVFINGMTVSYPELPFGGVKRSGYGRELSAHGIREFCNIKTVWIA,seq_c898453ebb6b5685,2.7,0.43136376415898736,s^(-1),wildtype,SABIO, +fold5_MD_idx007247,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,MD,7247,3.5.1.2,Escherichia coli,l-glutamine,CSCC[C@H](N=C(O)[C@H](Cc1c[nH]c2ccccc12)N=C(O)CN=C(O)[C@H](Cc1ccc(O)cc1)N=C(O)[C@H](C)N=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](CC(C)C)N=C(O)[C@H](Cc1c[nH]c2ccccc12)N=C(O)[C@@H]1CCCN1C(=O)CN=C(O)[C@@H]1CCC(O)=N1)C(O)=N[C@@H](CC(=O)O)C(O)=N[C@@H](Cc1ccccc1)C(=N)O,MDARHQPWFLVFATFLLVSGLPAPEKFVKDIDGGIDQDIFDINQGLGLDLFEGDIKLEANGKNSIIGDHKRWPHTIPYVLEDSLEMNAKGVILNAFERYRLKTCIDFKPWSGEANYISVFKGSGCWSSVGNIHAGKQELSIGTNCDRIATVQHEFLHALGFWHEQSRADRDDYVIIVWDRIQPGYEHNFNIYNDSVSDSLNVPYDYTSVMHYSKTAFQNGTESTIVTRISEFEDVIGQRMDFSDYDLLKLNQLYNCTSSLSFMDSCDFELENICGMIQSSGDSADWQRVSQVLSGPESDHSKMGQCKDSGFFMHFNTSILNEGATAMLESRLLYPKRGFQCLEFYLYNSGSGNDQLNIYTREYTTGQQGGVLTLQRQIKEVPIGSWQLHYVTLQVTKKFRVVFEGLRGPGTSSGGLSIDDINLSETRCPHHIWHIQNFTQILGGQDTSVYSPPFYSSKGYAFQIYMDLRSSTNVGIYFHLISGANDDQLQWPCPWQQATMTLLDQNPDIRQRMFNQRSITTDPTMTSDNGSYFWDRPSKVGVTDVFPNGTQFSRGIGYGTTVFITRERLKSREFIKGDDIYILLTVEDISHLNSTSAVPDPVPTLAVHNACSEVVCQNGGICVVQDGRAECKCPAGEDWWYMGKRCEKRGSTRDTVIIAVSSTVTVFAVMLIITLVSVYCTRRKYRKKARANTAAMTLENQHAF,seq_ecf95a5fcc072ebf,17.8,1.250420002308894,s^(-1),wildtype,SABIO, +fold5_WT_idx007387,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,7387,3.5.2.6,Staphylococcus aureus,ampicillin,O[C@@H]1C(c2ccccc2)=CC=C[C@@H]1O,MKLTGEVALITGGASGLGRALVDRFVAEGARVAVLDKSAERLRELEVAHGGNAVGVVGDVRSLQDQKRAAERCLAAFGKIDTLIPNAGIWDYSTALADLPEDKIDAAFDDIFHVNVKGYIHAVKACLPALVSSRGSVVFTISNAGFYPNGGGPLYTATKHAVVGLVRQMAFELAPHVRVNGVAPGGMNTDLRGPSSLGLSEQSISSVPLADMLKSVLPIGRMPALEEYTGAYVFFATRGDSLPATGALLNYDGGMGVRGFLTAAGGADLPEKLNINREGQE,seq_ece49a94962f7630,0.38,-0.42021640338318983,s^(-1),wildtype,SABIO, +fold5_MD_idx007409,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,MD,7409,3.5.2.6,Bacillus cereus,imipenem,N=C(O)N[C@@H](CC(=O)O)C(=O)O,MNYLFKNGRYMNEEGKIVATDLLVQDGKIAKVAENITADNAEVIDVNGKLIAPGLVDVHVHLREPGGEHKETIETGTLAAAKGGFTTICAMPATRPVPDCREHMEDLQNRIKEKAHVNVLPYGAITVRQAGSEMTDFETLKELGAFAFTDDGVGVQDASMMLAAMKRAAKLNMAVVAHCEENTLINKGCVHEGKFSEKHGLNGIPSVCESVHIARDILLAEAADCHYHVCHVSTKGSVRVIRDAKRAGIKVTAEVTPHHLVLCEDDIPSADPNFKMNPPLRGKEDHEALIEGLLDGTIDMIATDHAPHTAEEKAQGIERAPFGITGFETAFPLLYTNLVKKGIITLEQLIQFLTEKPADTFGLEAGRLKEGRTADITIIDLEQEEEIDPTTFLSKGKNTPFAGWKCQGWPVMTIVGGKIAWQKESALV,seq_f9f19db71bec982c,1.4,0.14612803567823798,s^(-1),wildtype,SABIO, +fold5_WT_idx007425,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,7425,3.5.2.6,Aeromonas hydrophila,imipenem,CCCCC/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MIIKPRVRGFICVTAHPTGCEANVKKQIDYVTTEGPIANGPKRVLVIGASTGYGLAARITAAFGCGADTLGVFFERPGEEGKPGTSGWYNSAAFHKFAAQKGLYAKSINGDAFSDEIKQLTIDAIKQDLGQVDQVIYSLASPRRTHPKTGEVFNSALKPIGNAVNLRGLDTDKEVIKESVLQPATQSEIDSTVAVMGGEDWQMWIDALLDAGVLAEGAQTTAFTYLGEKITHDIYWNGSIGAAKKDLDQKVLAIRESLAAHGGGDARVSVLKAVVTQASSAIPMMPLYLSLLFKVMKEKGTHEGCIEQVYSLYKDSLCGDSPHMDQEGRLRADYKELDPEVQNQVQQLWDQVTNDNIYQLTDFVGYKSEFLNLFGFGIDGVDYDADVNPDVKIPNLIQG,seq_eb1a451527937238,0.27,-0.5686362358410126,s^(-1),wildtype,SABIO, +fold5_WT_idx007493,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,7493,3.5.2.6,Escherichia coli,penicillin g,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MPKLIKERVPTPERPVEERIKDFKEVNLGYTFELAKKEAERCLQCPPEYAPCIKGCPVHINIPAFIAKIKEGDIKGALRIIWNDNTLPAITGRVCPQEDQCEGACVVGKVGDPVNIGKLERFVADYAREHGIEEELLREFTEKCDGSKGKVAVVGAGPAGLTCAGELAKMGYKVTIFEALHKPGGVLAYGIPEFRLPKEILDHELKKLKMLGVEIRTDHVVGKTVTLDELLQEYDAVFIGTGAGTPKLLNIPGILLDRIYSANEFLTRINLMKAYEFPEYDTPIAVGKKVIVIGAGNTAMDAARSALRLGAEVTIAYRRGREDMTAREEEIKHAEEEGVKFEFFLQPVEFIGDENGRVKAVKFERTKPLEERDSKGKRKIVGTGEYVTLEADTVIIAIGLEPNKIITEDGRLKTNPDGTIVVDENLMTSIPGVFAGGDAIRGEATVILAMGDGKRAAKAIDEYIRRKRGQNS,seq_6cfc7e5a275298fd,26.8,1.428134794028789,s^(-1),wildtype,SABIO, +fold5_WT_idx007591,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,7591,3.5.2.6,Escherichia coli,piperacillin,NCCCC[C@H](N)C(=O)O,MEPRVGNWKLFAVSVLFLTLYPGHAAGVSPKEHLAMCLKDDDYQVLLDTLENGLPPIDTSHHVVIVGAGIAGLTAAWLLEQAGHRVTILEASGRVGGRVETYRNEEENWYAELGAMRIPSSHKMVHWFAATLKVELNEFIMDDPDTFYFVNGVLAKTETVKNNPDILNYNVAVEEKGKSADQLLEEALKTVKDFVVENSCKDALVKYSGYSVKDYLVEEGLSSEAVRMIGDLLNEQSLMYTALSEMIYDQADVNDDVIYSEVTGGSDLLSTALGNDLKVTPILLNSKVKLIKQSEEGVTVSYETGQPSSLKAISADRVLVTTTTKAALFMDFDPTLPAKKMEALRAAHYDSSTKILLTFSERFWEKDGIKGGKSITDGPTRYIYYPTNNFPKNETIGILLASYTWSDDSLLFLGVSDEDLKEMALRDVAKIHGEHVKSLCTGVVVKKWSQDPHSLGAFALFTPYQHVEYAEELFKSEGRVHFAGEHTAFPHAWIETSMKSAIRAATNINQEAARTQHDEF,seq_2bfe98b3c63808b3,4.7,0.6720978579357175,s^(-1),wildtype,SABIO, +fold5_WT_idx007726,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,7726,3.5.2.6,Stenotrophomonas maltophilia,moxalactam,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MEILPIPAESFKVGFIGAGKMAESIARGVVASGVLPPNRICTAVHSNLNRRDVFESFGVNVFSTSEEVVKESDVVIFSVKPQVVKKAVTELKSKLSKNKILVSVAAGIKLNDLQEWSGQDRFIRVMPNTPAAVGEAASVMSLGTGATEEDGAIVAMLFGAVGKILKADEKMFDAVTGLSGSGPAYIFLAIEALADGGVAAGLPRELALSLASQTVSSWSCNDG,seq_9514edcc16846ef5,694.0,2.841359470454855,s^(-1),wildtype,SABIO, +fold5_WT_idx007788,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,7788,3.5.2.6,Pseudomonas aeruginosa,zn2+,N=c1nc(O)c2c([nH]1)NCC(CN(C=O)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2,MKIAVIGQSLFGQEVYKELKNEGHMIVGVFTIPDKDGKVDPLAIEAEKDGVPVFKFPRWRLKGKAITEVVDQYKAVGAELNVLPFCSQFIPMEVIDHPKHGSIIYHPSLLPRHRGASAINWTLIHGDKKGGFTVFWADDGLDTGPILLQRECDVEPNDNVNSIYKRFLFPEGVKGMVEAVRLIATGKAPRIKQPEEGATYECIQKKENSKIDWNQPAEAIHNWIRGNDRVPGAWAEIDGKSVSFYGSTLLENDHFSSNGQPLEIPGASRAALVTKNGLVLFGNDGKMLLVKNLQFEDGKMIPGSQYFKAGVTSTVELSEDENRFAEQMRVVWKSILTNVEKIEDTTDFFKSGAASMDVVRLVEEVKLRAAQLQLQNEDVYMATSFQEFIQMCVRKLRGEDEEEEFNVDYVEKKLNNMTIHIPHQLFINGEFVDAEGGKTYKSINPTDGQAICDVSLAQISDVEKAVAAAKEAFEEGEWGKMNPRDRGKLLYKLADLMEQHQEELATIESIDSGAVYTLALKTHIGMSIQTFRYFAGWCDKIQGCTIPINQARPNRNLTFTKKEPIGVCGIVIPWNYPLMMLAWKTAACLAAGNTVVLKPAQVTPLTALKFAELTALAKFPKGVVNILPGSGSLVGQRLSDHPDVRKLGFTGSTEIGKHIMKSCAVSNVKKVSLELGGKSPLIIFNDCDLDKAVRMGMSSVFFNKGENCIAAGRLFIEESIHDIFLERVVSEIRKMKIGDPLDRSTDHGPQNHKAHLDKLVEYCEKGVKEGAKLVCGGKQVERPGFFFEPTVFTDVQDHMYIAVEESFGPVMIISKFSNGEVDKVLQRANATEFGLASGVFTRDISKALYVSEKLQAGTVFINTYNKTDVAAPFGGFKQSGFGKDLGQEALNEYLKTKCVTVEY,seq_b4ea21e1ab792d6d,97.0,1.9867717342662448,s^(-1),wildtype,SABIO, +fold5_WT_idx007803,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,7803,3.5.2.6,Pseudomonas aeruginosa,cefuroxime,CC(O)=NCCCNCCCCNCCCN,MQSCESSGDSADDPLSRGLRRRGQPRVVVIGAGLAGLAAAKALLEQGFTDVTVLEASSHIGGRVQSVKLGHATFELGATWIHGSHGNPIYHLAEANGLLEETTDGERSVGRISLYSKNGVACYLTNHGRRIPKDVVEEFSDLYNEVYNLTQEFFRHDKPVNAESQNSVGVFTREEVRNRIRNDPDDPEATKRLKLAMIQQYLKVESCESSSHSMDEVSLSAFGEWTEIPGAHHIIPSGFMRVVELLAEGIPAHVIQLGKPVRCIHWDQASARPRGPEIEPRGEGDHNHDTGEGGQGGEEPRGGRWDEDEQWSVVVECEDCELIPADHVIVTVSLGVLKRQYTSFFRPGLPTEKVAAIHRLGIGTTDKIFLEFEEPFWGPECNSLQFVWEDEAESHTLTYPPELWYRKICGFDVLYPPERYGHVLSGWICGEEALVMEKCDDEAVAEICTEMLRQFTGNPNIPKPRRILRSAWGSNPYFRGSYSYTQVGSSGADVEKLAKPLPYTESSKTAPMQVLFSGEATHRKYYSTTHGALLSGQREAARLIEMYRDLFQQGT,seq_968b55362de59188,0.28,-0.5528419686577808,s^(-1),wildtype,SABIO, +fold5_WT_idx007866,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,7866,3.5.3.1,Bacillus caldovelox,l-arginine,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MAAILRKYIVVGGGVAGGYAAREFVKLGLQPGELTIFSKEAAAPYERPALSKAYLFPDAPARLPGFHVCVGSGGEKQLPDWYAEKGIELKLETEIVKADVENKTLTTNKGDIYEYGTLILATGSTFLNLADFKTPGADAKGIYYLRDIGDADKIVEAIKASKGDEAVVVGGGYIGLELAACLTMNKIKVNMVFPEPCLMPRLFTPELASFYERYYEGKGVNIIKGTTVTAFEKDDNGHVSKVLLKNGSSVNSTFVVVGVGARPLLAPLKGLIEEEKGGFKVDASFKTSNPNVYAVGDIATFPMKMYGDSRRVEHVDHARKSAMQAVQAIKAAEKGEVVDEYDYLPFFYSRSFNLSWQFYGDNVGETVLWGRNGAAASESKFGAYWVKDNKVMGAFLEGGSPDENKLIAKVAREQPTVNSTDELVSGGLGFASKI,seq_6e7e100fbfd06dc2,119.0,2.0755469613925306,s^(-1),wildtype,SABIO, +fold5_WT_idx007901,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,7901,3.5.3.13,Pseudomonas aeruginosa,n-formimino-l-glutamate,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MPHIDNDVKLDFKDVLLRPKRSTLKSRSEVDLTRSFSFRNSKQTYSGVPIIAANMDTVGTFEMAKVLCKFSLFTAVHKHYSLVQWQEFAGQNPDCLEHLAASSGTGSSDFEQLEQILEAIPQVKYICLDVANGYSEHFVEFVKDVRKRFPQHTIMAGNVVTGEMVEELILSGADIIKVGIGPGSVCTTRKKTGVGYPQLSAVMECADAAHGLKGHIISDGGCSCPGDVAKAFGAGADFVMLGGMLAGHSESGGELIERDGKKYKLFYGMSSEMAMKKYAGGVAEYRASEGKTVEVPFKGDVEHTIRDILGGIRSTCTYVGAAKLKELSRRTTFIRVTQQVNPIFSEAC,seq_fe4f64357200e822,0.265,-0.5767541260631921,s^(-1),wildtype,SABIO, +fold5_WT_idx007903,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,7903,3.5.3.18,Bos taurus,n(omega)-methyl-l-arginine,O=N[O-],MGAAGSSALARFVLLAQSRPGWLGVAALGLTAVALGAVAWRRAWPTRRRRLLQQVGTVAQLWIYPVKSCKGVPVSEAECTAMGLRSGNLRDRFWLVINQEGNMVTARQEPRLVLISLTCDGDTLTLSAAYTKDLLLPIKTPTTNAVHKCRVHGLEIEGRDCGEATAQWITSFLKSQPYRLVHFEPHMRPRRPHQIADLFRPKDQIAYSDTSPFLILSEASLADLNSRLEKKVKATNFRPNIVISGCDVYAEDSWDELLIGDVELKRVMACSRCILTTVDPDTGVMSRKEPLETLKSYRQCDPSERKLYGKSPLFGQYFVLENPGTIKVGDPVYLLGQ,seq_3159df18adf489c1,0.1,-1.0,s^(-1),wildtype,SABIO, +fold5_WT_idx007907,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,7907,3.5.3.6,Mycoplasma arthritidis,l-arginine,CN1C=CC(C2C=CN(C)C=C2)C=C1,MNKRIVTTALALATLLGVALLSGCQDVSTELKAPKYKTGIAETETKMSAFKGQFPQQYASYMKNNEDRIMTDYKGSVPYHKNDNVNPLPKGFKHAQPYLKNLWLGYPFMYEYNETRGHTYAIDDFLNIDRINRFAADGKGNLPATCWNCKTPKMMEWVSQYGDKFWSMDVNEFRAKDKINAHDETIGCANCHDPATMELRLYSEPLKDWLKRSGKDWQKMSRNEKRTLVCAQCHVEYYFTHKDNGPAAKPVFPWDNGFNPEDMYQYYKGHGAKGPDGKPGPFVDWVHAASKVPMIKMQHPEYETFQDGPHGAAGVSCADCHMQYVREDGKKISSHWMTSPMKDPEMRACRQCHADKTGEYLRQRVLYTQQKTFDQLLKAQEMSVKAHEAVRLANAYEGHRAANYEALMAEAREMVRKGQLFWDYVSAENSVGFHNPAKALDTLMTSMECSQKAVDLATEATDFGIAPALAGDIKKLVPPILTLSRKLQQDPEFLKQNPWTRLLPALPKAEQVWE,seq_8c81bbde6c95f2d5,738.0,2.8680563618230415,s^(-1),wildtype,SABIO, +fold5_WT_idx007912,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,7912,3.5.4.10,Homo sapiens,1-(5'-phosphoribosyl)-5-formamido-4-imidazolecarboxamide,[No],MNSEPVYPRFPFARPSGDEPPAEFHRLLRECPVSRVELWDGSHPWLVVKHKDVCEVLTDPRLSKVRQRDGFPEMSPGGKAAARNRPTFVDMDAPDHMHQRSMVSAFFNDEYVESRLPFIRDTVQHYLDRLIRAGKDGKEVDLVKHFALPIPSHIIYDILGIPIEDFEYLSGCDATRTNGSSTAAAAQAANKEILEYLERLVDKKTTNPSHDVISTLVIQQLKPGHIEKLDVVQIAFLLLVAGNATVVSMIALGVVTLLEHPDQLSRLLEDPSLSNLFVEELCRFHTASALATRRVATVDIELRGQKIRAGEGIIASNQAANRDPEVFPDPDTFDMFRKRGPEEALGFGYGDHRCIAEMLARAELETVFSTLFQTLPSLKLAIPKSEIQWTPPTRDVGIVGLPVTWDRD,seq_796c486ec0e44a71,166.7,2.2219355998280053,s^(-1),wildtype,SABIO, +fold5_WT_idx007948,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,7948,3.6.1.13,Thermus thermophilus,mg2+,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MAHKIVIIGSGPAGHTAAIYAARANLNPVMYEGFMAGGIAAGGQLTTTTEVENFPGFPEGIDGTKLTQLFREQSIKYGTKIITQTITKVDFSSRPFKLWSDDELIEAQAVIIATGATAKRMNVIGEDIYWQRGISACAVCDGALPIYRNKELVVVGGGDSAVEEASHLTKFASKVYLVHRRDSLRASKIMQKRATTHPKIEIIWNSQVKEAKGDGKSLTSLTLENTTNGQKKELPVGGLFYAIGHKPNTDIFQGILDLDESGYIKTVPGSTKTNIEGIFAAGDVQDKIYRQAVSAAGSGCMAALDAERWLESREEE,seq_bc179d26d5832754,6.0,0.7781512503836436,s^(-1),wildtype,SABIO, +fold5_WT_idx007973,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,7973,3.6.1.53,Rattus norvegicus,adp,O=C1O[C@H]([C@@H](O)CO)C(=O)C1=O,MSGDATRTLGKGSQPPGPVPEGLIRIYSMRFCPYSHRTRLVLKAKDIRHEVVNINLRNKPEWYYTKHPFGHIPVLETSQCQLIYESVIACEYLDDAYPGRKLFPYDPYERARQKMLLELFCKVPHLTKECLVALRCGRECTNLKAALRQEFSNLEEILEYQNTTFFGGTCISMIDYLLWPWFERLDVYGILDCVSHTPALRLWISAMKWDPTVCALLMDKSIFQGFLNLYFQNNPNAFDFGLC,seq_44ab2f520f1e6fc8,0.011,-1.958607314841775,s^(-1),wildtype,SABIO, +fold5_WT_idx007978,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,7978,3.6.1.56,Homo sapiens,2-hydroxy-datp,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MSGDATRTLGKGSQPPGPVPEGLIRIYSMRFCPYSHRTRLVLKAKDIRHEVVNINLRNKPEWYYTKHPFGHIPVLETSQCQLIYESVIACEYLDDAYPGRKLFPYDPYERARQKMLLELFCKVPHLTKECLVALRCGRECTNLKAALRQEFSNLEEILEYQNTTFFGGTCISMIDYLLWPWFERLDVYGILDCVSHTPALRLWISAMKWDPTVCALLMDKSIFQGFLNLYFQNNPNAFDFGLC,seq_44ab2f520f1e6fc8,0.0175,-1.7569619513137056,s^(-1),wildtype,SABIO, +fold5_WT_idx007994,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,7994,3.6.1.8,Mycobacterium tuberculosis,gtp,[O-][Cl+2]([O-])[O-],MSTDSDAETVDLADGVDHQVAMVMDLNKCIGCQTCTVACKSLWTEGGGRDYMYWNNVETKPGKGYPRNWEESGGGWKSSEHKERKPGQIPDKEDYGDAWEFNHEEIMYNGSDRPLRPDSDPEWGPNWDEDQGTGEYPNSYYFYLPRICNHCTHPSCVEACPRKAIYKREEDGIVLIDQERCRGYRYCVEGCPYKKVYYNATQKTSEKCIFCYPRIEGEGPDGKTFAPACAEDCPPQLRLVGFLDDEQGPIHKLVEEYEVALPLHPEYQTQPNVYYIPPFAPPQHSEDGESVDVDRIPRNYLEELFGERVHDALDTIEREREKVNRGGGSELLDMLTDTNPARKFRLEVFDDD,seq_0b3d9ca3d7f3f229,46.0,1.662757831681574,s^(-1),wildtype,SABIO, +fold5_MD_idx008009,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,MD,8009,3.6.1.9,Mus musculus,ctp,N=C(O)N=C1N=C(O)NC1(O)C(=O)O,MIALSQFNSLSKDEAAGLLAPCVALPAWGETLVSLRPFASRHALLQTAREAMANWGEDELNAALSAHPRIGEKPTGSQAHAALSRQEESSVDSENERLAQALREGNARYEARFGRVFLIRAKGRSGEEILQALTRRLQHTADEEVAEALAQLREITMLRLEGAIGE,seq_754f31e5145b45b2,122.0,2.0863598306747484,s^(-1),wildtype,SABIO, +fold5_WT_idx008032,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,8032,3.6.5.4,Mycobacterium tuberculosis,gdp,C=Cc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[n-]2)c(C)c5C=C)C(C)=C4CCC(=O)O)C(CCC(=O)[O-])=C3C.[Zn+2],MPSDYAEIRNRVEHYFDRTATRAWARLTTADEKVSKVRQTVREGRDTMRAVMLSRLPDDLTGCRVMDAGCGTGLTTVELARRGADVVAVDISPQLIDIAKDRLPPELRGKVSFHVGDMADPALGQFDYVVAMDSLIYYRAPDIGRVLTELGKRTHSAIVFTVAPKTAFLMAFWWLGKLFPRSNRSPVMIPHALDKLQRHAGDSLIKIDRVARGFYISECLEYRP,seq_72a46cfb6b0fb818,0.018,-1.744727494896694,s^(-1),wildtype,SABIO, +fold5_WT_idx008055,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,8055,4.1.1.1,Zymomonas mobilis,2-oxohexanoate,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MAQFYSAKRRTTTRQIITVSVNDLDSFGQGVARHNGKTLFIPGLLPQENAEVTVTEDKKQYARAKVVRRLSDSPERETPRCPHFGVCGGCQQQHASVDLQQRSKSAALARLMKHDVSEVIADVPWGYRRRARLSLNYLPKTQQLQMGFRKAGSSDIVDVKQCPILAPQLEALLPKVRACLGSLQAMRHLGHVELVQATSGTLMILRHTAPLSSADREKLERFSHSEGLDLYLAPDSEILETVSGEMPWYDSNGLRLTFSPRDFIQVNAGVNQKMVARALEWLDVQPEDRVLDLFCGMGNFTLPLATQAASVVGVEGVPALVEKGQQNARLNGLQNVTFYHENLEEDVTKQPWAKNGFDKVLLDPARAGAAGVMQQIIKLEPIRIVYVSCNPATLARDSEALLKAGYTIARLAMLDMFPHTGHLESMVLFSRVK,seq_c96d766582e71409,0.06,-1.2218487496163564,s^(-1),wildtype,SABIO, +fold5_WT_idx008112,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,8112,4.1.1.25,Enterococcus faecalis,l-tyrosine,CC1=CC(=O)c2ccccc2C1=O,MAALLGIVSPVTFTGKHPVNSRSRRRTVVKCSNERRILFNRIAPVYDNLNDLLSLGQHRIWKNMAVSWSGAKKGDYVLDLCCGSGDLAFLLSEKVGSTGKVMGLDFSSEQLAVAATRQSLKARSCYKCIEWIEGDAIDLPFDDCEFDAVTMGYGLRNVVDRLRAMKEMYRVLKPGSRVSILDFNKSNQSVTTFMQGWMIDNVVVPVATVYDLAKEYEYLKYSINGYLTGEELETLALEAGFSSACHYEISGGFMGNLVAMR,seq_9c35fdf52df7f3cf,0.44,-0.3565473235138126,s^(-1),wildtype,SABIO, +fold5_WT_idx008133,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,8133,4.1.1.32,Gallus gallus,phosphoenolpyruvate,N=C(N)NCCC[C@H](N)C(=O)O,MRHVQEARAVPAEHEARPAPVTMPANGSPYRLGAALLQSLAQEMNALAEQASALLSMPPESLSLDADAFAQIARRNVPRWHFAMLNDTERNTALMTALERGIPAGATVLDIGSGSGLLAMAAARAGAGRVFTCEMNPLLAEIARNVISAHGMSDVITVIGKPSTALDPVRDLGGPVDVLVSEIVDCGLIGEGLLPSVRHAREHLLKPDGIMLPSAARLHGRLVSSDEVLKLNQVTTAGGFDVSLMNTVATRGHFPVRLDTWPHRFLSEAAPLVEFDLARSALEPGERPLALTATADGEVQALAVWFELDMGSGITLSNPPDNPRSHWMQGWVPLDKPVPVKAGETLALRLGWSDFTLRVSI,seq_6999844ed25cc6be,0.098,-1.0087739243075051,s^(-1),wildtype,SABIO, +fold5_WT_idx008146,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,8146,4.1.1.32,Gallus gallus,mn2+,NCCCCN,MEVISTHTNGSTITITTNGHHNNGKSDHRNGGTIHDNGNKLLLGNSNSIKPGWFSEFSALWPGEAFSVKIEKLLFQGKSDYQDVMLFESATYGKVLTLDGAIQHTENGGFPYTEMIVHLPLGSIPTPKKVLIIGGGIGFTLFEVLRYSTIEKIDIVEIDDVVVDVSRKFFPYLAANFNDPRVTLVLGDGAAFVKAAQAGYYDAIIVDSSDPIGPAKDLFERPFFEAVAKALRPGGVICTQAESIWLHMHIIKQIIANCRLVFKGSVNYAWTTVPTYPTGVIGYMLCSTEGPEVDFKNPVNPIDKDTTHVKSKLEPLKFYNTDIHKAAFILPSFARSLIES,seq_c0f19f896a4286f4,0.131,-0.8827287043442358,s^(-1),wildtype,SABIO, +fold5_WT_idx008173,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,8173,4.1.1.48,Thermotoga maritima,1-(2-carboxyphenylamino)-1-deoxy-d-ribulose 5-phosphate,O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MASIEKVANCIRCLAADIVQGGKSGHPGTPMGMAPMSAVLWTEVMKYNSQDPDWVDRDRFVMSNGHGCALQYALLHMAGYNLTMDDLKGFRQDGSRTPGHPERFVTPGVEVTTGPLGQGIANAVGLAIAEAHLAATFNRPGYNIVDHYTYVYCGDGCLMEGVCQEALSLAGHLALEKLIVIYDSNYISIDGSTSLSFTEQCHQKYVAMGFHVIEVKNGDTDYEGLRKALAEAKATKGKPKMIVQTTTIGFGSSKQGTEKVHGAPLGEEDIANIKAKFGRDPQKKYDVDDDVRAVFRMHIDKCSAEQKAWEELLAKYTAAFPAEGAAFVAQMRGELPSGWEAKLPTNSSAIATRKASENCLAVLFPAIPALMGGSADLTPSNLTRPASANLVDFSSSSKEGRYIRFGVREHAMCAILNGLDAHDGIIPFGGTFLNFIGYALGAVRLAAISHHRVIYVATHDSIGVGEDGPTHQPVELVAALRAMPNLQVIRPSDQTETSGAWAVALSSIHTPTVLCLSRQNTEPQSGSSIEGVRHGAYSVVDVPDLQLVIVASGSEVSLAVDAAKALSGELRVRVVSMPCQELFDAQPDTYRQAVLPAGVPVVSVEAYVSFGWEKYSHAHVGMSGFGASAPAGVLYKKFGITVEEVVRTGRELAKRFPDGTAPLKNSSFSKM,seq_5c6df34d2e567d83,8.4,0.9242792860618817,s^(-1),wildtype,SABIO, +fold5_WT_idx008180,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,8180,4.1.1.48,Escherichia coli,1-(2-carboxyphenylamino)-1-deoxy-d-ribulose 5-phosphate,O=C[C@H](O)[C@H](O)COP(=O)(O)O,MSNSLEALKATGTVIVTDTGEFESIAKYKPQDATTNPSLILAVSKKPEYAALVDAAAKAATGANAKEKASNALDILLVEFGTKILEIVPGRVSTEVDARLSFDKDATIKKALHIIELYKQKGISKDRVLIKIASTWEGIQAAAELEAKHGIHCNLTLLFSFVQAVTAAEAKATLISPFVGRILDWYKKSTGKTYESSEDPGVHSVKSIYNYYKKFGYDTIVMGASFRNTGEIKELAGVDYLTVSPALLEELVNSTEAVPKKLEKSQATSLDLEKVSYINDEAKFRFELNEDQMATEKLSEGIRKFAADAVTMLEELEKRVA,seq_15587d3d93ac1e48,999.0,2.9995654882259823,s^(-1),wildtype,SABIO, +fold5_WT_idx008185,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,8185,4.1.1.49,Saccharomyces cerevisiae,ctp,CC(=O)C(=O)[O-],MATTAAAAAATLSAAATAKTGRKNHQRHHVLPARGRVGAAAVRCSAVSPVTPPSPAPPATPLRPWGPAEPRKGADILVEALERCGVSDVFAYPGGASMEIHQALTRSPVITNHLFRHEQGEAFAASGYARASGRVGVCVATSGPGATNLVSALADALLDSVPMVAITGQVPRRMIGTDAFQETPIVEVTRSITKHNYLVLDVEDIPRVIQEAFFLASSGRPGPVLVDIPKDIQQQMAVPVWDTSMNLPGYIARLPKPPATELLEQVLRLVGESRRPILYVGGGCSASGDELRRFVELTGIPVTTTLMGLGNFPSDDPLSLRMLGMHGTVYANYAVDKADLLLAFGVRFDDRVTGKIEAFASRAKIVHIDIDPAEIGKNKQPHVSICADVKLALQGLNALLDQSTTKTSSDFSAWHNELDQQKREFPLGYKTFGEEIPPQYAIQVLDELTKGEAIIATGVGQHQMWAAQYYTYKRPRQWLSSAGLGAMGFGLPAAAGASVANPGVTVVDIDGDGSFLMNIQELALIRIENLPVKVMVLNNQHLGMVVQWEDRFYKANRAHTYLGNPECESEIYPDFVTIAKGFNIPAVRVTKKSEVRAAIKKMLDTPGPYLLDIIVPHQEHVLPMIPSGGAFKDMILDGDGRTVY,seq_e3a5cbe5ebaf63d4,8.8,0.9444826721501687,s^(-1),wildtype,SABIO, +fold5_WT_idx008186,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,8186,4.1.1.49,Saccharomyces cerevisiae,phosphoenolpyruvate,CC(=O)C(=O)[O-],MVHVKMKGSKMLFEALLKEGVDTIFGIPGGAIINVYDELCNYEDKINFYLFRHEQGATHAADGYARVTGKPGVVIVTSGPGATNTVTGIATAYMDSIPIVVITGQVPTSFIGTDAFQEVDVTGITMPITKHNHLVTSIEELPYAIKEMFYVATTGRPGPVLLDFPKDIQTAEGEFNYPDTVEIPGYKPTVKGHPKQIKKAVELLKESKRPVVIVGGGANLSGAMDLVNQFIDKFKVPAVSTLMGRGVNPSDEKLYYEGIGMHGTYYGNYAVANADLIIALGVRFSDRILGNPRTFAKNARIVHVDIDPAEIGKNVRVDVPIVGDLKSVLEEFLKYEIETDFSDWIEELQEIKKKYPLTYKRDGKLIKPQYVVEKVNEVFPDDTVVVADVGQNQMWVAQFYKFKHQRSFLCSGGLGTMGYALPAGIGAKIGAPDKEVVVFAGDGGFQMNIQELMTIKRYNLPVKIIVMDNKALGMVRQWQQLFFNCRYSATILSDNPDFAKIAEAVGIKAMRIEKPDQVDEAIEKLAKSKEPMLIHAVVDPAENVLPMVPPGGDVGTPLIEAPYDETFVERVLKVIEESRRGDER,seq_30ea76828e9653cd,98.0,1.9912260756924949,s^(-1),wildtype,SABIO, +fold5_WT_idx008234,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,8234,4.1.2.13,Homo sapiens,d-fructose 1-phosphate,CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](N=C(O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C,MAGSTEFVVRSLERVMVAPSQPSPKAFLQLSTLDNLPGVRENIFNTLLVYNASDRVSVDPAKVIRQALSKVLVYYSPFAGRLRKKENGDLEVECTGEGALFVEAMADTDLSVLGDLDDYSPSLEQLLFCLPPDTDIEDIHPLVVQVTRFTCGGFVVGVSFCHGICDGLGAGQFLIAMGEMARGEIKPSSEPIWKRELLKPEDPLYRFQYYHFQLICPPSTFGKIVQGSLVITSETINCIKQCLREESKEFCSAFEVVSALAWIARTRALQIPHSENVKLIFAMDMRKLFNPPLSKGYYGNFVGTVCAMDNVKDLLSGSLLRVVRIIKKAKVSLNEHFTSTIVTPRSGSDESINYENIVGFGDRRRLGFDEVDFGWGHADNVSLVQHGLKDVSVVQSYFLFIRPPKNNPDGIKILSFMPPSIVKSFKFEMETMTNKYVTKP,seq_1d03e67f29b1f232,0.000334,-3.4762535331884354,s^(-1),wildtype,SABIO, +fold5_WT_idx008283,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,8283,4.1.2.47,Baliospermum montanum,"2,4-dimethylbenzaldehyde",CCCCCCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MQLVDRVRGAVTGMSRRLVVGAVGAALVSGLVGAVGGTATAGAFSRPGLPVEYLQVPSPSMGRDIKVQFQSGGANSPALYLLDGLRAQDDFSGWDINTPAFEWYDQSGLSVVMPVGGQSSFYSDWYQPACGKAGCQTYKWETFLTSELPGWLQANRHVKPTGSAVVGLSMAASSALTLAIYHPQQFVYAGAMSGLLDPSQAMGPTLIGLAMGDAGGYKASDMWGPKEDPAWQRNDPLLNVGKLIANNTRVWVYCGNGKPSDLGGNNLPAKFLEGFVRTSNIKFQDAYNAGGGHNGVFDFPDSGTHSWEYWGAQLNAMKPDLQRALGATPNTGPAPQGA,seq_9cb137f4583af595,0.92,-0.036212172654444715,s^(-1),wildtype,SABIO, +fold5_WT_idx008340,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,8340,4.1.3.39,Burkholderia xenovorans,mn2+,O=C(CO)COP(=O)(O)O,MDAEAEVVHPVGIEMVHRTRPEDAFPRNWVRLGRDRFAVEAVLPHDHPFFAPVGDDLHDPLLVAEAMRQAAMLAFHAGYGIPLGYHFLLTELDYVCHPEHLGVGGEPTEIGLEVFCSDLKWRAGLPAQGRVGWAVHRGDRLAATGVAATRFSTPKAYRRMRGDVPVEGISLPETAPVPASPAGRARVEDVVLSGTGREGVWELRVDTRHPTLFQRPNDHVPGMLLLEAARQAACLVAGPAGIVPVEARTRFHRYSEFGSPCWIGAVVQPGADEDTVTVRVTGHQDGETVFSTVLSGPRAHG,seq_bd5311f6c3ca32ed,2.0,0.3010299956639812,s^(-1),wildtype,SABIO, +fold5_WT_idx008436,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,8436,4.2.1.11,Saccharomyces cerevisiae,2-phospho-d-glycerate,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MSELTLRTIADEDDYESYMASAYSVFLRDPQKDEIEVNRKFTELDRMIGFHDGKKWVATTGAFSRHVVLPGGAVVPVAAVTAVTVSPTHRRRGLLTTMMRHQLADIRSRGESLAMLFASEALIYGRFGYGVATESAELSGQVRELAFRPTVDLGDGTLEEVSAETFLASAPAIYDAVIPGLPGQMSRTPEWWASWTLDSEELQKESGKVRFVLHYESDGTASGFAIYRPKPGWGDAGPNAELHVQEVLGTNPRSYARTWRYLLDMDLVRKIKYHGASVQEELRYLVANHPSLECVVSDAIQVRLVDIPRALAQRRYAADVDVVLEVTDDFLPENSGRYRLRGGLDHASCEITTDDADIALTVRDLGSVYMGGVSLQVLASAGLVTELRAGAVQRAATAFGWPVAPSAPDDF,seq_c1b80e9657a3f792,2.2,0.3424226808222063,s^(-1),wildtype,SABIO, +fold5_MD_idx008544,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,MD,8544,4.2.1.22,Homo sapiens,l-homocysteine,[Fe+2],MTQKLAVVLFNLGGPDGPDAVRPFLFNLFRDPAIIGAPALIRYPLAALISTTREKSAKANYAIMGGGSPLLPETEKQARALEAALALAMPGVEAKCFIAMRYWHPLTDETARQVAAFAPDQVVLLPLYPQFSTTTTGSSLKAWKKTYKGSGVQTTVGCYPTEGGLIEAHARMIRESWEKAGSPTNIRLLFSAHGLPEKVILAGDPYQKQVEATAAAVAAHLPPQIEWTVCYQSRVGPLKWIGPSTDDEIRRAGGEDKGVMITPIAFVSEHVETLVELDHEYAELAEEVGAAPYLRVSALGTAPEFIDGLAKAVRDSVGKAPGTVSSACGWRCGADWSKCPSREGASA,seq_134faa8940114307,0.063,-1.2006594505464183,s^(-1),wildtype,SABIO, +fold5_WT_idx008598,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,8598,4.2.1.99,Escherichia coli,"(2s,3r)-3-hydroxybutane-1,2,3-tricarboxylate",CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MNYMMTDNEVFKEGLAGVPAAKSRVSHVDGTDGILEYRGIRIEELAKSSSFIEVAYLLIWGKLPTQAEIEEFEYEIRTHRRIKYHIRDMMKCFPETGHPMDALQTSAAALGLFYARRALDDPKYIRAAVVRLLAKIPTMVAAFHMIREGNDPIQPNDKLDYASNFLYMLTEKEPDPFAAKVFDVCLTLHAEHTMNASTFSARVTASTLTDPYAVVASAVGTLAGPLHGGANEEVLNMLEEIGSVENVRPYVEKCLANKQRIMGFGHRVYKVKDPRAIILQDLAEQLFAKMGHDEYYEIAVELEKVVEEYVGQKGIYPNVDFYSGLVYRKLDIPADLFTPLFAIARVAGWLAHWKEQLSVNKIYRPTQIYIGDHNLSYVPMTERVVSVARNEDPNAII,seq_7c9b6261ff3553ae,2.99,0.4756711883244297,s^(-1),wildtype,SABIO, +fold5_WT_idx008604,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,8604,4.2.3.107,Picea sitchensis,geranyl diphosphate,O=C(O)CC(=O)C(=O)O,MNYMMTDNEVFKEGLAGVPAAKSRVSHVDGTDGILEYRGIRIEELAKSSSFIEVAYLLIWGKLPTQAEIEEFEYEIRTHRRIKYHIRDMMKCFPETGHPMDALQTSAAALGLFYARRALDDPKYIRAAVVRLLAKIPTMVAAFHMIREGNDPIQPNDKLDYASNFLYMLTEKEPDPFAAKVFDVCLTLHAEHTMNASTFSARVTASTLTDPYAVVASAVGTLAGPLHGGANEEVLNMLEEIGSVENVRPYVEKCLANKQRIMGFGHRVYKVKDPRAIILQDLAEQLFAKMGHDEYYEIAVELEKVVEEYVGQKGIYPNVDFYSGLVYRKLDIPADLFTPLFAIARVAGWLAHWKEQLSVNKIYRPTQIYIGDHNLSYVPMTERVVSVARNEDPNAII,seq_7c9b6261ff3553ae,3.35,0.5250448070368452,s^(-1),wildtype,SABIO, +fold5_WT_idx008611,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,8611,4.2.3.16,Mentha spicata,mg2+,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MTDTTILQNNTHVIKPKKSVALSGVPAGNTALCTVGKSGNDLHYRGYDILDLAEHCEFEEVAHLLIHGKLPTRDELNAYKSKLKALRGLPANVRTVLEALPAASHPMDVMRTGVSALGCTLPEKEGHTVSGARDIADKLLASLSSILLYWYHYSHNGERIQPETDDDSIGGHFLHLLHGEKPTQSWEKAMHISLVLYAEHEFNASTFTSRVIAGTGSDVYSAIIGAIGALRGPKHGGANEVSLEIQQRYETPDEAEADIRKRVENKEVVIGFGHPVYTIADPRHQVIKRVAKQLSEEGGSLKMYHIADRLETVMWETKKMFPNLDWFSAVSYNMMGVPTEMFTPLFVIARVTGWAAHIIEQRQDNKIIRPSANYTGPEDRPFVSIDDRC,seq_4796163ba867bf60,1.87,0.27184160653649897,s^(-1),wildtype,SABIO, +fold5_WT_idx008614,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,8614,4.2.3.199,Salvia miltiorrhiza,mg2+,CCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MTDTTILQNNTHVIKPKKSVALSGVPAGNTALCTVGKSGNDLHYRGYDILDLAEHCEFEEVAHLLIHGKLPTRDELNAYKSKLKALRGLPANVRTVLEALPAASHPMDVMRTGVSALGCTLPEKEGHTVSGARDIADKLLASLSSILLYWYHYSHNGERIQPETDDDSIGGHFLHLLHGEKPTQSWEKAMHISLVLYAEHEFNASTFTSRVIAGTGSDVYSAIIGAIGALRGPKHGGANEVSLEIQQRYETPDEAEADIRKRVENKEVVIGFGHPVYTIADPRHQVIKRVAKQLSEEGGSLKMYHIADRLETVMWETKKMFPNLDWFSAVSYNMMGVPTEMFTPLFVIARVTGWAAHIIEQRQDNKIIRPSANYTGPEDRPFVSIDDRC,seq_4796163ba867bf60,8.25,0.9164539485499251,s^(-1),wildtype,SABIO, +fold5_WT_idx008625,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,8625,4.2.3.4,Escherichia coli,2-dehydro-3-deoxy-d-arabino-heptonate 7-phosphate,OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,MNRLRSPQFPSTRARLRSTAVCGTLLAAAAAPALAQSSAAGFPAPTPHTQQAYDPDSSFTMRWTRADVRQIKAQSHTATAADKNSLPAALTMPDIPADFPLINSNVWVWDTWPLSDVKADNLSYKGWEVIFSLTADPHAGYSFDDRHVHARIGFFYRRAGIPASQRPANGGWTYGGHLFPDGTSAKVFGTAPMTQNAEWSGSARLTNGNNLSLYYTALSFNRSAEGGQDITPPIAIITRTDGHIHADDTHVWFDGFDKHDALLEPDGKLYQSREQNTYYSFRDPFVFTDPANPGKTFMVFEGNTGGPRGARTCTEADLGYASNDPYKEDLNAVMNSGATYQKANVGLAVATNKQLTEWKFLPPLLSANCVNDQTERPQIYIKDGKYYLFTISHRPTYAAGVDGPDGVYGFVGNGIRSDFLPLNKGSGLVLGNPTDFDQPIGAPYALDPNQNPRAFQSYSHYVMPGGLVESFIDAVGPRRGGTLAPTVKLNIHGNSTDIDRTYGKGGLGGYGDISATRAAPGQGGANNGQ,seq_da3b5ea1369f75d7,7200.0,3.8573324964312685,s^(-1),wildtype,SABIO, +fold5_WT_idx008627,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,8627,4.2.3.9,Aspergillus terreus,mg2+,OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,MSNINYAPTVWSRADALKVNENDPTTTQPLVSPDFPVMSDTVFIWDTMPLRQLDGTIVSVNGWSVIITLTADRHPDDPQYLGANGRYDIKRDWEDRHGRARMCYWYSRTGKDWIFGGRVMAEGVSPTTREWAGTPILLNDNGDIDLYYTCVTPGAAIAKVRGRIVTSDKGVELKDFTDVKILFQADGTYYQTEAQNSTWNFRDPSPFIDPNDGKLYMVFEGNVAGERGSHTVGAAELGPVPPGHEEIGGARFQVGCIGLAVAKDLSGEEWEILPPLVTAVGVNDQTERPHYVFQDGKYYLFTISHKFTYADGVTGPDGVYGFVGEHLFGPYRPMNASGLVLGNPPAQPFQTYSHCVMPNGLVTSFIDSVPTTGEDYRIGGTEAPTVRILLKGDRSFVQEVYDYGYIPAMKDITLS,seq_6db5a8f62cca2c3f,328.3,2.5162708827293403,s^(-1),wildtype,SABIO, +fold5_MD_idx008690,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,MD,8690,4.3.2.1,Anas platyrhynchos,n(omega)-(l-arginino)succinate,O=C[C@H](O)COP(=O)(O)O,MRHPVVMGNWKLNGSKEMVVDLLNGLNAELEGVTGVDVAVAPPALFVDLAERTLTEAGSAIILGAQNTDLNNSGAFTGDMSPAMLKEFGATHIIIGHSERREYHAESDEFVAKKFAFLKENGLTPVLCIGESDAQNEAGETMAVCARQLDAVINTQGVEALEGAIIAYEPIWAIGTGKAATAEDAQRIHAQIRAHIAEKSEAVAKNVVIQYGGSVKPENAAAYFAQPDIDGALVGGASLDAKSFAAIAKAAAEAKA,seq_85cea152ac521637,4670.0,3.6693168805661123,s^(-1),wildtype,SABIO, +fold5_WT_idx008786,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,8786,4.3.2.1,Anas platyrhynchos,n(omega)-(l-arginino)succinate,CN[C@H](CC(C)C)C(O)=N[C@H]1C(O)=N[C@@H](CC(=N)O)C(O)=N[C@H]2C(O)=N[C@H]3C(O)=N[C@H](C(O)=N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccc(cc2Cl)[C@H]1O,MRVLLSVCGTRGDVEIGVALADRLKALGVQTRMCAPPAAEERLAEVGVPHVPVGLPQHMMLQEGMPPPPPEEEQRLAAMTVEMQFDAVPGAAEGCAAVVAVGDLAAATGVRSVAEKLGLPFFYSVPSPVYLASPHLPPAYDEPTTPGVTDIRVLWEERAARFADRYGPTLNRRRAEIGLPPVEDVFGYGHGERPCWPADPVLAPLQPDVDAVQTGAWLLSDERPLPPELEAFLAAGSPPVHIGFGSSSGRGIADAAKVAVEAIRAQGRRVILSRGWTELVLPDDRDDCFAIDEVNFQALFRRVAAVIHHGSAGTEHVATRAGVPQLVIPRNTDQPYFAGRVAALGIGVAHDGPTPTFESLSAALTTVLAPETRARAEAVAGMVLTDGAAAAADLVLAAVGREKPAVPA,seq_a240d6158eaaf999,1.12,0.04921802267018165,s^(-1),wildtype,SABIO, +fold5_WT_idx008801,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,8801,4.3.2.2,Bacillus subtilis,"n6-(1,2-dicarboxyethyl)-amp",O=P(O)(O)OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,MNSKPMLNAYPDSLGRNLGDIVTLLKTEALQNVFSSFYILPSLYHSDLDRGFSVIDYDLNEQLANREDLDRLKNMGIDLKLDFILNHASAQSPQFRDLVEKGEASAYRDFFIDWNHFWEGHGTMTEEGYIQPDESCLKQMFFRKPGLPILMVEFPDGKKVPYWNTFYQEVHGRQYLGQMDVNIQSPKVWEFYRETLEKIASYGAAIVRLDAFAYAPKTPGKKNFLNDPETWELLQKIHALAEPLGLTLLPEIHAAYDEKIYETLAEKGYATYDFFLPGLVIDAIENRRGTYLAAWAKEIVEKKISTVNMLGCHDGIPLLDLKGLLPEEEIQSLIERIVSRGGMVKNLHGQKNLYYQVNATYYSALGASDEKMLLARAIQMFMPGKPQVWYLDLFAGKNDHEAVRRAGESGHKEINRTNLSTDQITEGLKKDVVQKQLALIRMRNTHKAFSEGAEVAISGGERSLEIRWEYNSAFATLYVNFESGTYTIVESK,seq_3084fb73d645b947,740.0,2.8692317197309762,s^(-1),wildtype,SABIO, +fold5_WT_idx008843,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,8843,4.4.1.21,Bacillus subtilis,s-ribosyl-l-homocysteine,CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C,MDNQNGRISIALLPFLAHGHISPFFELAKQLAKRNCNVFLCSTPINLSSIKDKDSSASIKLVELHLPSSPDLPPHYHTTNGLPSHLMLPLRNAFETAGPTFSEILKTLNPDLLIYDFNPSWAPEIASSHNIPAVYFLTTAAASSSIGLHAFKNPGEKYPFPDFYDNSNITPEPPSADNMKLLHDFIACFERSCDIILIKSFRELEGKYIDLLSTLSDKTLVPVGPLVQDPMGHNEDPKTEQIINWLDKRAESTVVFVCFGSEYFLSNEELEEVAIGLEISTVNFIWAVRLIEGEKKGILPEGFVQRVGDRGLVVEGWAPQARILGHSSTGGFVSHCGWSSIAESMKFGVPVIAMARHLDQPLNGKLAAEVGVGMEVVRDENGKYKREGIAEVIRKVVVEKSGEVIRRKARELSEKMKEKGEQEIDRALEELVQICKKKKDEQ,seq_6962b90716feeb84,8.6,0.9344984512435677,s^(-1),wildtype,SABIO, +fold5_WT_idx008861,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,8861,4.4.1.9,Arabidopsis thaliana,l-cysteine,Oc1ccc(O)cc1,MIASSPIDAAALRASVAAALDPSTAVATLARFDTHAPRLLDALSTLYGDHADYVTWLPQWLSALGVVAQARPAALRHLDDSRAPGWFGQQDMLGYSAYVDRFAGTLRGVAERVPYLQELGVRYLHLLPFLRARAGDNDGGFAVSDYGQVEPALGSNDDLVALTARLRAANISLCADFVLNHTADDHAWAQAARAGDTRYLDYYHHFADRNAPDQYDTTLVQVFPQTAPGNFTWVDETRQWMWTTFYPYQWDLNWSNPAVFGEMALAMLELANLGVEAFRLDSTAYLWKRPGTNCMNQPEAHTILVALRAVADIVAPSVVMKAEAIVPMAELPPYFGSGVQRGHECHLAYHSTLMAAGWSALALQRGDILQDVIAHSPPLPPNCAWLSYVRCHDDIGWNVLQHEAAGTAAQPPFSLREVAQFYANAVPGSYARGESFQSSGDGVHGTNGMSAALVGVQAAHEHADAAAAARAVDRLVLLYAVSLAMPGVPLIYMGDELALPNDTAYLDDAQRRHEGRWLHRPAMAWELAAQRHDASTLAGTVYTRLRALIRLRAGLPALAATQSLGSVALGDARLFALTRGDSFLAVHNFSDVPLPVDLTQTGHALWAVLDTDGTGDAPEPHTELLLPAYGVRWLQRR,seq_5c9b263f3e51be63,23.9,1.3783979009481377,s^(-1),wildtype,SABIO, +fold5_WT_idx008875,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,8875,5.1.1.1,Escherichia coli,l-alanine,O=c1nc([O-])ccn1[C@@H]1O[C@H](COP(=O)([O-])OP(=O)(O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O.[Na+].[Na+],MFKISIILPTYNVEQYIARAIESCINQTFKDIEIIVVDDCGNDNSINIAKEYSKKDKRIKIIHNEKNLGLLRARYEGVKVANSPYIMFLDPDDYLELNACEECIKILDEQDEVDLVFFNAIVESNVISYKKFDFNSGFYSKKEFVKKIIAKKNLYWTMWGKLIRKKLYLEAFASLRLEKDVKINMAEDVLLYYPMLSQAQKIAYMNCNLYHYVPNNNSICNTKNEVLVKNNIQELQLVLNYLRQNYILNKYCSVLYVLIKYLLYIQIYKIKRTKLMVTLLAKINILTLKILFKYKKFLKQC,seq_9a7fe2667b7d9b14,0.05,-1.3010299956639813,s^(-1),wildtype,BRENDA, +fold5_MD_idx008889,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,MD,8889,5.1.1.3,Aquifex pyrophilus,d-glutamate,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H]2C[C@H]1OO2,MATHHTLWMGLALLGVLGDLQAAPEAQVSVQPNFQQDKFLGRWFSAGLASNSSWLREKKAALSMCKSVVAPATDGGLNLTATFLRKNQCETRTMLLQPAGSLGSYSYRSPHWGSTYSVSVVETDYDQYALLYSQGSKGPGEDFRMATLYSRTQTPRAELKEKFTAFCKAQGFTEDTIVFLPQTDKCMTEQ,seq_c80222f20372da9a,2.91,0.4638929889859073,s^(-1),wildtype,SABIO, +fold5_WT_idx008944,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,8944,5.1.3.2,Homo sapiens,udpgalactose,N=C(O)c1cccnc1,MNAAAEAEFNILLATDSYKVTHYKQYPPNTSKVYSYFECREKKTENSKVRKVKYEETVFYGLQYILNKYLKGKVVTKEKIQEAKEVYREHFQDDVFNERGWNYILEKYDGHLPIEVKAVPEGSVIPRGNVLFTVENTDPECYWLTNWIETILVQSWYPITVATNSREQKKILAKYLLETSGNLDGLEYKLHDFGYRGVSSQETAGIGASAHLVNFKGTDTVAGIALIKKYYGTKDPVPGYSVPAAEHSTITAWGKDHEKDAFEHIVTQFSSVPVSVVSDSYDIYNACEKIWGEDLRHLIVSRSTEAPLIIRPDSGNPLDTVLKVLDILGKKFPVTENSKGYKLLPPYLRVIQGDGVDINTLQEIVEGMKQKKWSIENVSFGSGGALLQKLTRDLLNCSFKCSYVVTNGLGVNVFKDPVADPNKRSKKGRLSLHRTPAGNFVTLEEGKGDLEEYGHDLLHTVFKNGKVTKSYSFDEVRKNAQLNIEQDVAPH,seq_b2446eab494ee77f,0.02,-1.6989700043360187,s^(-1),wildtype,SABIO, +fold5_WT_idx008993,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,8993,5.3.1.1,Gallus gallus,d-glyceraldehyde 3-phosphate,O=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O,MIIQTPSRIHMGLIDLNGSIGRVDGGIGLALEEPNIKIEGKESDDISIEFDKKLIEKYGEDYIKSVRDRVYNTAIKVLDVIGGEGVDLKILSLFPAHSGLGSGTQLSLAVGKLISKIYNKEMNAYNIAKITGRGGTSGIGIGAFEYGGFLIDGGHSFGKGKDKEDFRPSSASKGVKPAPIIFRHDFDWETILIIPKGEHVYGKKEVDIFKKYCPVPLNEVEKICHLVLMKMMPAVVEKNLDDFGEVINKLQYLGFKKVELSLQSDIVKDLINELHKDVYAGLSSFGPTIYAFGDKKLIVEKANDIFDKYGVYGEIIITKANNVGHKIW,seq_5508ed63f2c5fb1b,0.23,-0.6382721639824072,s^(-1),wildtype,SABIO, +fold5_WT_idx009052,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,9052,5.3.1.5,Thermus thermophilus,d-glucose,CC(C)=CCOP(=O)(O)OP(=O)(O)O,MANRVSNDPDAVSQNEVQAAKRPDIAQNTDNVDSTPYRILTQFLTFPDEAQKGWWEDSGSLLSRLLQVARYDVHDQYATLLFLYKHLIPFMGPYPQRRRCVFEPYGAPIEYSINFQENKKEILRIVLDLVSIPYCTKDNPSHLDCVAAFESTLGQISPKVYNRDLYKHFADDLLPTKKDDEELTLHEMITDSNSLPAVALWGFVLEEGGDVTIKGYINPQPNAKAVGASPRERLNESLQKLDSMVDYSDSLKLVREYTMEGSWHTGDQLVSWDYGPPEVSRIKMYGAAPENVSPATIRDVWTLGGRVDKETSRKGLELAIKLWELIHMQMESPPMDRKREFLMHGMLWHYEVWPGAQYPVPKIYLPAAGTNDGRVAETISKFFYSLGWKERAESYPQMLKDIFPDVDLSQSSRLQTWISFSYTEQGGAYSTVYYQAATRSTEFLAE,seq_2de9ed9dc64b74d0,0.067,-1.1739251972991736,s^(-1),wildtype,SABIO, +fold5_WT_idx009115,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,9115,5.3.3.8,Rattus norvegicus,trans-3-tetradecenoyl-coa,O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1,MAEVKLLGTWPSPFSYRVIWALKLKGIPYEYFEEDLSNKSPLLLQCNPVHKKIPVLIHGGKSICESIVILEYLEETWPQNPLMPDDPYERALARFWVKFLEEKGVAVWIMFFSSGEEKEKAVKDSLEMLKTIEEHALGKKKFFCGDKISLVDIAYGWMARWLEVLEEVAGVKLFEPQKFPRLHAWMKDFKDEPIIKENLPGHDEMLVYFKHKLQN,seq_1870272cb39a4975,21.06,1.3234583668494677,s^(-1),wildtype,SABIO, +fold5_WT_idx009153,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,9153,5.4.2.6,Lactococcus lactis subsp. lactis,beta-d-glucose 1-phosphate,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MAEVKLLGTWPSPFSYRVIWALKLKGIPYEYFEEDLSNKSPLLLQCNPVHKKIPVLIHGGKSICESIVILEYLEETWPQNPLMPDDPYERALARFWVKFLEEKGVAVWIMFFSSGEEKEKAVKDSLEMLKTIEEHALGKKKFFCGDKISLVDIAYGWMARWLEVLEEVAGVKLFEPQKFPRLHAWMKDFKDEPIIKENLPGHDEMLVYFKHKLQN,seq_1870272cb39a4975,7.564,0.8787515201730021,s^(-1),wildtype,SABIO, +fold5_WT_idx009182,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,9182,5.4.99.5,Bacillus subtilis,chorismate,CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O,MASAILASLLHPSEVLALVQYKLSPKTQHDYSNDKTRQRLYHHLNMTSRSFSAVIQDLDEELKDAICLFYLVLRGLDTIEDDMTIDLDTKLPYLRTFHEIIYQKGWTFTKNGPNEKDRQLLVEFDAIIEGFLQLKPAYQTIIADITKRMGNGMAHYATAGIHVETNADYDEYCHYVAGLVGLGLSEMFSACGFESPLVAERKDLSNSMGLFLQKTNIARDYLEDLRDNRRFWPKEIWGQYAETMEDLVKPENKEKALQCLSHMIVNAMEHIRDVLEYLSMIKNPSCFKFCAIPQVMAMATLNLLHSNYKVFTHENIKIRKGETVWLMKESDSMDKVAAIFRLYARQINNKSNSLDPHFVDIGVICGEIEQICVGRFPGSTIEMKRMQAGVLGGKTGTVLAAAAAVAGAVVINNALA,seq_c1351b6af3dce7f6,0.48,-0.31875876262441283,s^(-1),wildtype,SABIO, +fold5_WT_idx009204,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,9204,5.5.1.6,Medicago sativa,"2',4'-dihydroxychalcone",NCCCCNCCCN,MAELAKSAVLVSSCTDDLLGDAKQVVVGPNQEDLHSAEAVLNRYSTVGFQASNLARAFSICEMMLTPQSPSPSLMPTEGDQASESPVMVQPTLFVGVTANLFGTGCREAIRFLCTECVPLPNGVEPATPLDDMAGISCDGTGALKPSPCDSRALIHVLVVSGGAMEHDIRRACESYKLSRDGAEEEGEQFHHPVERDRSRSKGTDCHFGNVRYNSSGVASRNLFSCVMRCLVKRLAEAQRKEKANREAAPIPEAYYDVCSWAITPSTLWYMAGLWMADIFTEALQETGEVTDEKVASEEGLKRAKSTVLYWAARNGVPIFSPSLTDGDIMEFILTAGDTGVPLLQLDLVADIHRLNRLAMRSRRTGMMILGGGVVKHHVCNANLMRNGADYAVFLNNAQEFDGSDAGARPGEAVSWGKLRLDSTAVKVYSEVTIVFPLIVVHVFVAWVRMMRSKGKENIRS,seq_bbe6c168a1625914,0.015,-1.8239087409443189,s^(-1),wildtype,BRENDA, +fold5_WT_idx009224,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,9224,6.1.1.12,Saccharomyces cerevisiae,l-aspartate,C=C(OP(=O)(O)O)C(=O)O,MAGFKGVKLALKSEERRETVVEVEGVRIGGGSKAVIAGPCSVESWEQVREAALAVKEAGAHMLRGGAFKPRTSPYSFQGLGLEGLKLLRRAGDEAGLPVVTEVLDPRHVETVSRYADMLQIGARNMQNFPLLREVGRSGKPVLLKRGFGNTVEELLAAAEYILLEGNWQVVLVERGIRTFEPSTRFTLDVAAVAVLKEATHLPVIVDPSHPAGRRSLVPALAKAGLAAGADGLIVEVHPNPEEALSDAKQQLTPGEFARLMGELRWHRLL,seq_106b26e6f9be0205,1.0,0.0,s^(-1),wildtype,SABIO, +fold5_WT_idx009255,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,9255,6.1.1.17,Saccharomyces cerevisiae,l-glutamate,Nc1c(O)nc(O)nc1NC[C@H](O)[C@H](O)[C@H](O)CO,MAGISQHGKAFIRPKAKAHLLIVEARFHDDLADALLDGATSALEEAGATYDVVTVPGSLEIPAVITFALDGAAEGGTNYDGFVALGTIIRGDTYHFDIVANESSRALMDMSVQDSVCIGNGILTTENDAQAWTRAKRSEGDKGGFAARAALTMIALKEQLGARS,seq_9922dc24b9d26f76,0.0003,-3.522878745280338,s^(-1),wildtype,BRENDA, +fold5_WT_idx009257,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,9257,6.1.1.17,Saccharomyces cerevisiae,l-glutamate,N[C@@H](Cc1ccccc1O)C(=O)O,MSIGAEIDSLVPAPPGLNGTAAGYPAKTQKELSNGDFDAHDGLSLAQLTPYDVLTAALPLPAPASSTGFWWRETGPVMSKLLAKANYPLYTHYKYLMLYHTHILPLLGPRPPLENSTHPSPSNAPWRSFLTDDFTPLEPSWNVNGNSEAQSTIRLGIEPIGFEAGAAADPFNQAAVTQFMHSYEATEVGATLTLFEHFRNDMFVGPETYAALRAKIPEGEHTTQSFLAFDLDAGRVTTKAYFFPILMSLKTGQSTTKVVSDSILHLALKSEVWGVQTIAAMSVMEAWIGSYGGAAKTEMISVDCVNEADSRIKIYVRMPHTSLRKVKEAYCLGGRLTDENTKEGLKLLDELWRTVFGIDDEDAELPQNSHRTAGTIFNFELRPGKWFPEPKVYLPVRHYCESDMQIASRLQTFFGRLGWHNMEKDYCKHLEDLFPHHPLSSSTGTHTFLSFSYKKQKGVYMTMYYNLRVYST,seq_25ac3e62cec2644b,0.045,-1.3467874862246563,s^(-1),wildtype,SABIO,?1P +fold5_WT_idx009431,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,9431,6.3.3.2,Mycoplasma pneumoniae,atp,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MIPVTATLIRHRLRHLRHRIRFKSTSVSPFHLPLNHPTYLIWSANTSLGKTLVSTGIAASFLLQQPSSSATKLLYLKPIQTGFPSDSDSRFVFSKLDSLSLRRQIPISISNSVLHSSLPAAKSLGLNVEVSESGMCSLNFRDEKTVTGAPELLCKTLYAWEAAISPHLAAERENATVEDSVVLQMIEKCLKEEMECGVKSEKSDLLCLVETAGGVASPGPSGTLQCDLYRPFRLPGILVGDGRLGGISGTIAAYESLKLRGYDIAAVVFEDHGLVNEVPLTSYLRNKVPVLVLPPVPKDPSDDLIEWFVESDGVFKALKETMVLANLERLERLNGMAKLAGEVFWWPFTQHKLVHQETVTVIDSRCGENFSIYKASDNSSLSQQFDACASWWTQGPDPTFQAELAREMGYTAARFGHVMFPENVYEPALKCAELLLDGVGKGWASRVYFSDNGSTAIEIALKMAFRKFCVDHNFCEATEEEKHIVVKVIALRGSYHGDTLGAMEAQAPSPYTGFLQQPWYTGRGLFLDPPTVFLSNGSWNISLPESFSEIAPEYGTFTSRDEIFDKSRDASTLARIYSAYLSKHLQEHSGVRQSAHVGALIIEPVIHGAGGMHMVDPLFQRVLVNECRNRKIPVIFDEVFTGFWRLGVETTTELLGCKPDIACFAKLLTGGMVPLAVTLATDAVFDSFSGDSKLKALLHGHSYSAHAMGCATAAKAIQWFKDPETNHNITSQGKTLRELWDEELVQQISSHSAVQRVVVIGTLFALELKADASNSGYASLYAKSLLIMLREDGIFTRPLGNVIYLMCGPCTSPEICRRLLTKLYKRLGEFNRT,seq_bbcbf42d1b5be8f3,0.0012,-2.9208187539523753,s^(-1),wildtype,SABIO, +fold5_WT_idx009501,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,9501,1.1.1.1,Saccharolobus solfataricus,1-butanol,C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O,MNALPTSLLQRLLERPAPFALLYRPESNGPGLLDVIRGEALELHGLADLPLDEPGPGLPRHDLLALIPYRQIAERGFEALDDGTPLLALKVLEQELLPLEQALALLPNQALELSEEGFDLDDEAYAEVVGRVIADEIGRGEGANFVIKRRFQARIDGYATASALSFFRQLLLREKGAYWTFIVHTGERTLVGASPERHISVRDGLAVMNPISGTYRYPPAGPNLAEVMEFLDNRKEADELYMVVDEELKMMARICEDGGRVLGPYLKEMAHLAHTEYFIEGQTSRDVREVLRETLFAPTVTGSPLESACRVIRRYEPQGRGYYSGVAALIGGDGQGGRTLDSAILIRTAEIEGDGRLRIGVGSTIVRHSDPLGEAAESRAKASGLIAALKSQAPQRLGSHPHVVAALASRNAPIADFWLRGASERQQLQADLSGREVLIVDAEDTFTSMIAKQLKSLGLTVTVRGFQEPYSFDGYDLVIMGPGPGNPTEIGQPKIGHLHLAIRSLLSERRPFLAVCLSHQVLSLCLGLDLQRRQEPNQGVQKQIDLFGAAERVGFYNTFAARALQDRIEIPEVGPIEISRDRETGEVHALRGPRFASMQFHPESVLTREGPRIIADLLRHALVERRP,seq_6f42afaf8439cc3c,2.2,0.3424226808222063,s^(-1),wildtype,BRENDA, +fold5_WT_idx009559,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,9559,1.1.1.1,Geobacillus thermodenitrificans,nadp+,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MTNKVVILGSTNVDQFLTVERYAQPGETLHVEEAQKAFGGGKGANQAIATARMQADTTFITKIGTDGVADFILEDFKVAHIDTSYIIKTAEAKTGQAFITVNAEGQNTIYVYGGANMTMTPEDVINAKDAIINADFVVAQLEVPIPAIISAFEIAKAHGVTTVLNPAPAKALPNELLSLIDIIVPNETEAELLSGIKVTNEQSMKDNANYFLSIGIKTVLITLGKQGTYFATKNQSQHIEAYKVNAIDTTAAGDTFIGAFVSRLNKSQDNLADAIDFGNKASSLTVQKHGAQASIPLLEEVNQV,seq_0dc259724428f117,47.81,1.6795187436957895,s^(-1),wildtype,BRENDA, +fold5_WT_idx009573,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,9573,1.1.1.1,Yokenella sp.,benzaldehyde,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MLIILTGLPGVGKSTFSKNLAKILSKNNIDVIVLGSDLIRESFPVWKEKYEEFIKKSTYRLIDSALKNYWVIVDDTNYYNSMRRDLINIAKKYNKNYAIIYLKASLDVLIRRNIERGEKIPNEVIKKMYEKFDEPGKKYKWDEPFLIIDTTKDIDFNEIAKKLIEKSKEIPKFYVLEENKNKNNNISDKIDKETRKIVSEYIKSKKLDKDKIKEVVELRKEFLKKIKKMEEVDADRVLKEFKDLLNSY,seq_2519e91ef2bb079d,0.069,-1.1611509092627446,s^(-1),wildtype,BRENDA, +fold5_WT_idx009584,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,9584,1.1.1.1,Aeropyrum pernix,cyclohexanone,O=C(CO)[C@@H](O)[C@H](O)CO,MAEHAPRRCCLGWDFSTQQVKVVAVDAELNVFYEESVHFDRDLPEFGTQGGVHVHKDGLTVTSPVLMWVQALDIILEKMKASGFDFSQVLALSGAGQQHGSIYWKAGAQQALTSLSPDLRLHQQLQDCFSISDCPVWMDSSTTAQCRQLEAAVGGAQALSCLTGSRAYERFTGNQIAKIYQQNPEAYSHTERISLVSSFAASLFLGSYSPIDYSDGSGMNLLQIQDKVWSQACLGACAPHLEEKLSPPVPSCSVVGAISSYYVQRYGFPPGCKVVAFTGDNPASLAGMRLEEGDIAVSLGTSDTLFLWLQEPMPALEGHIFCNPVDSQHYMALLCFKNGSLMREKIRNESVSRSWSDFSKALQSTEMGNGGNLGFYFDVMEITPEIIGRHRFNTENHKVAAFPGDVEVRALIEGQFMAKRIHAEGLGYRVMSKTKILATGGASHNREILQVLADVFDAPVYVIDTANSACVGSAYRAFHGLAGGTDVPFSEVVKLAPNPRLAATPSPGASQVYEALLPQYAKLEQRILSQTRGPPE,seq_fec7bc0ccc72d2eb,35.0,1.5440680443502757,s^(-1),wildtype,BRENDA, +fold5_WT_idx009673,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,9673,1.1.1.12,Aspergillus niger,l-arabitol,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c1,MTLAARLKQEFVSGWKPFEVVWLALFIIAQIWAYVQTPDSWLAMISGISGILCVVLVSKGKISNYFFGLIFAYTYFYVAWGSNFLGEMNTVLYVYLPSQFIGYFMWKANMQNSDGGESVIAKALTVKGWMTLIVVTTVGTLLFVQALQAAGGSSTGLDGLTTIITVAAQILMILRYREQWLLWIGLNILSIFLWAETPAIYLMYSAYLLNSLYGYYNWTKLVKRTN,seq_f50074b7206e1239,0.92,-0.036212172654444715,s^(-1),wildtype,BRENDA, +fold5_WT_idx009779,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,9779,1.1.1.184,Gluconobacter oxydans,phenylglyoxal,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O,MNPLSYTDERLDKTLRQLKPLFMKAFSAHDDSDVEWILFAFAPGRVNFIGEHVDYMGGYVCPAAVGDGCHILVGRVKHITDHKLRFSTTRDEYFELGHLGEKDHNKAWTTFIRGATSIRLSHHGVKLGAEPLKGICMMILGTLEMGAGMSASASFGIALLNALSTTITGRYKNPQLTPGRRYAILPRESHDEMIDLVKQGRRIETEFCGVQVGIMDQFASAFSVSNKFMVLDCTALTHKLCDITPVTGDDACFLLIDSMIKHDLLGATSGTYNTVRSDQEQAQEKISKQILGGKPFTFTELVRDPHKYTTTGDAVHFIKSCQKQLTRGEFERGYYNVTEQIRTRDFIALTDASTGLTHEERFREAGRILNEAHEGMRTLMKITTAELDFIHETINQEPGVAGGRMMGGGFGGCIILLLKKNVVDSVVCRVREKFKARFGVENKVYPVVMGDGAFVVSLANKSGPDSNL,seq_e3e62fdac8cebd06,0.38,-0.42021640338318983,s^(-1),wildtype,BRENDA, +fold5_WT_idx009805,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,9805,1.1.1.188,Homo sapiens,"9,10-phenanthrenequinone",O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1,PSKAFETLPNIYLVGPMGAGKTTVGRHLAELLGREFLDSDHEIERKTGATIPWIFEKEGEVGFRTRETVVLNELTSRKALVLATGGGAITQAPNREFLKQRGIVVYLYTPVELQLQRTYRDKNRPLLQVENPEQKLRDLLKIRDPLYREVAHYTIETNQGAARDLAQKILQLILSNKLK,seq_90de29954b5d643a,21.4,1.3304137733491908,s^(-1),wildtype,BRENDA, +fold5_WT_idx009840,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,9840,1.1.1.195,Oryza sativa,coniferyl aldehyde,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MATTATCTRFTDDYQLFEELGKGAFSVVRRCVKKTSTQEYAAKIINTKKLSARDHQKLEREARICRLLKHPNIVRLHDSISEEGFHYLVFDLVTGGELFEDIVAREYYSEADASHCIHQILESVNHIHQHDIVHRDLKPENLLLASKCKGAAVKLADFGLAIEVQGEQQAWFGFAGTPGYLSPEVLRKDPYGKPVDIWACGVILYILLVGYPPFWDEDQHKLYQQIKAGAYDFPSPEWDTVTPEAKNLINQMLTINPAKRITADQALKHPWVCQRSTVASMMHRQETVECLRKFNARRKLKGAILTTMLVSRNFSAAKSLLNKKSDGGVKKRKSSSSVHLMPQSNNKNSLVSPAQEPAPLQTAMEPQTTVVHNATDGIKGSTESCNTTTEDEDLKGRVPEGRSSRDRTAPSAGMQPQPSLCSSAMRKQEIIKITEQLIEAINNGDFEAYTKICDPGLTSFEPEALGNLVEGMDFHKFYFENLLSKNSKPIHTTILNPHVHVIGEDAACIAYIRLTQYIDGQGRPRTSQSEETRVWHRRDGKWLNVHYHCSGAPAAPLQ,seq_aad084a6ce54915e,9.8,0.9912260756924949,s^(-1),wildtype,BRENDA, +fold5_WT_idx009914,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,9914,1.1.1.203,Pseudomonas syringae,d-mannuronate,N=C(O)CC[C@@H](N)C(=O)O,MAELKFKTKAQNLKNLQTKLKKAKVLPLVLTSLEELISNEDKVLQDIQTLKANRLIIRSSSLSEDSMKNSNAGAFLSLANIKADSKDELLKALYEVANSMPSKSDEILVQPMLENITLCGVGFSVDKDNFSPYFCLQYDENGSNSSITDGSSKSAKTYYHYRNYLEFKDIRLQKIIELIKELEVLYDCHFLDVEFAFAIQDDKEELFCLQVRPLVMHEKNNLFHSLPKEALYRFYKRFESLKESRSRVLGDKAIFGVMPDWNPAEIIGLRPKRLAFSLYKEIITDNIWAYQRDNYGYRDLRSHPLIHSFLGIPYVDVRLSFNSFIPKKLDENIAQKLVNFYLDKLNKNHELHDKIEFNIVYSCYDFNSSKKLEELLNHGFNENEIKRLEFSLLELTNKIINPRSGFYLKDIQKAYKLKERYDGIINSNFSLIDKIYWLIEECKRYGTLPFAGVARAAFVAMQLLNSLVEIDFITKEEKDDFLNSLNTVSKNLSKQTNHLNFHNKDQFLKDFGHLRAGTYNILSPRYDEDFELYFDADQKDSKVYLQDKAFVFSKEKTRALNALLKEHGLEINACEFFDFLKQAIEGRELVKFEFTRLLSKAIVYIEELGKYYDIEKEDLAHLDIKSILNLYSSLYSINPKEQFIEEINRNKKEYELTQAIKLPSLLCNADEIFSFYNHSIIPNFITQKSITAFTAKENDKDLEGKIVLIYAADPGYDYLFTKNIAGLITCYGGANSHMAIRASELGMPAVIGVGEENFEKYLKAKKINIECESEQIFCL,seq_4e8a4fc43444bd27,1.5,0.17609125905568124,s^(-1),wildtype,BRENDA, +fold5_WT_idx010024,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,10024,1.1.1.215,Aspergillus niger,2-dehydro-d-gluconate,O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MDKINSRALYTPMHILTFQNALDIAEHFEGLGKVVQVEERTFPDGEVLVRVPEAGPVVVLVARLYPGVNDSVFKLFLALDALNDMGVGRVVVVAPYLPYARQDRRFRPGEPISAKALLKTLANLSVGALVAVDLHKPYIADYVPRVAVRNVYPAEEFAERLKGVDAVVSPDFGSLHRAEAVARILGVPYTYFEKYRDRETGAITLMPRRDLELRGARVAIVDDILSTGGTLVDACKAARTLGASEVYAAVTHCQLLKDAREKAKSCVDRLICTDSILNEFAEVKVGPLLRREVEKLL,seq_b442fd9d49590f6a,311.0,2.4927603890268375,s^(-1),wildtype,BRENDA, +fold5_WT_idx010025,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,10025,1.1.1.215,Aspergillus niger,2-oxo-l-gulonate,O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MDRPLLIFSGQSNRPLAQAIAEALGLPLGKSTTLRFANDNLFVRYEESLREGDVFIVQSFVPPVQDHLMELLMMVDAAKGASAARVTAVIPYFSYARSDKKDAPRISITARLIADLLQTAGADRVLTMTLHSPQVHGFFKIPVDHLSAEPVIANYFATRVDLENAVVVAPDAGDLKRASALARRLGLPLAFIDKERVSDTEVRVRMLVGEVEGKTALIVDDEISTAGSLVEAVEALMQAGAKEVYAAATHGVYVGPALDRIAKSPVKEVAATDTCPPKEGPKLRTLTVAPLFAEAIWRIHRGESVSSLFT,seq_a9b6e70dc97e476b,13.0,1.1139433523068367,s^(-1),wildtype,BRENDA, +fold5_WT_idx010054,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,10054,1.1.1.236,Datura stramonium,nadph,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MNAIILAAGFGSRLMPLTKDQPKCMVEYKNKKIIDYEIEALKSAGINEIAVVGGYLNDVLKNYLNKYDIEHFFINSKYDKTNMVHTFFCAKDFMLKCIEEKQDLIISYADIVYFQDCVQKLINAKEELAIVVDKSWCKLWSKRFANPLEDAETLKMTNGYIIELGKKANAYDEIEAQYIGLFKFSYQFLSEVIAFYEMLDRDILYDNKNFENMYMTSFLQALIEKYNNAKAVEIDGNWCEIDFMSDLEVQIEK,seq_88b2d5e581368357,0.095,-1.0222763947111522,s^(-1),wildtype,BRENDA, +fold5_WT_idx010067,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,10067,1.1.1.237,Wickerhamia fluorescens,phenylpyruvate,O=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c1,MGVMGGTFDPIHYGHLVAASEVADLFDLDEVVFVPSGQPWQKGRQVSAAEHRYLMTVIATASNPRFSVSRVDIDRGGPTYTKDTLADLHALHPDSELYFTTGADALASIMSWQGWEELFELARFVGVSRPGYELRNEHITSLLGQLAKDALTLVEIPALAISSTDCRQRAEQSRPLWYLMPDGVVQYVSKCRLYCGACDAGARSTTSLAAGNGL,seq_d629dc464543a0d7,5.5,0.7403626894942439,s^(-1),wildtype,BRENDA, +fold5_WT_idx010179,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,10179,1.1.1.25,Corynebacterium glutamicum,3-dehydroquinate,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MLESANQIIQTIEAAGGEAYIVGGAVRDMLLKREPGDYDLATSLLPEAVMHLFPVVIPTGLDHGTVTVVLDHVPFEVTTFRSESTYSDRRRPDEVTLGVSLEEDLTRRDFTINAMALKPTGLVDLFGGQADLATKVVRTVGRAEDRFDEDALRMIRAFRFMSQLEFTLDPETERAIENKKQHLSSVAVERIAIEFEKLLLGPGRKAALAAMRRTGIGHYMPHMNDVILHQLMLLPFNGVSPDDVWTLVLVAGLHPESLRAWKRSKKQEGRAKTFAPLVHEQTLSDWQRYRLSDEELDHLNQMTGYRHEGRASLPIRRLQDLTVNGRDMMDLGLRKHQIKEALHHLEQQVVHRQLDNEREILLKEVMNWKNQHGTGSSRH,seq_7a7b284d7483b481,0.149,-0.826813731587726,s^(-1),wildtype,BRENDA, +fold5_WT_idx010229,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,10229,1.1.1.25,Pseudomonas putida,shikimate,C[C@@H]1N=C(O)N[C@@H]1CCCCCC(=O)O,MTQAATRPTNDAGQDGGNNSDILVVARQQVLQRGEGLNQDQVLAVLQLPDDRLEELLALAHEVRMRWCGPEVEVEGIISLKTGGCPEDCHFCSQSGLFASPVRSAWLDIPSLVEAAKQTAKSGATEFCIVAAVRGPDERLMAQVAAGIEAIRNEVEINIACSLGMLTAEQVDQLAARGVHRYNHNLETARSFFANVVTTHTWEERWQTLSMVRDAGMEVCCGGILGMGETLQQRAEFAAELAELGPDEVPLNFLNPRPGTPFADLEVMPVGDALKAVAAFRLALPRTMLRFAGGREITLGDLGAKRGILGGINAVIVGNYLTTLGRPAEADLELLDELQMPLKALNASL,seq_04359069b0bdd010,0.0016,-2.7958800173440754,s^(-1),wildtype,BRENDA, +fold5_WT_idx010488,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,10488,1.1.1.37,Taenia solium,(s)-malate,CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCC,MKLRRTATYVTSLLAAVTLALTGASAAAAADAQAAGGYVALGDSYSSGVGAGSYDSGSGDCRRTPKAYPALWAAANSPASFDFVACSGAVTSDVLNKQMGPLNSSTSLVSLTIGGNDAGFADVMTTCVLQSEANCIARVNTAKAFVESTLPGRLDSVYSQVRAKAPSANVVVLGYPRFYKLNGTCVAGLTEGERTAINGAADLLNSVISKRAADHGYAYGDIAAAFTGHEICSGDSWLHSVKWTGINDSYHPTAAGQSGGYLPVLNSKA,seq_3309c7332b56ff48,630.0,2.7993405494535817,s^(-1),wildtype,BRENDA, +fold5_WT_idx010518,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,10518,1.1.1.376,Azospirillum brasilense,d-galactose,CC(=O)Oc1ccc2c(C)cc(=O)oc2c1,MILRILNLVMLAILARTTFAQLQQVTNFGPNPTNVGIYAYRPSGLPANPALIVAMHYCTGTAQAYYSGTRYATLANTYKFIVIYPNAPDSGGCWDVHTNATLTHDAGGDSLGIASAIRYAINTWGVDRNRVFATGTSSGAMMTNVLAGAYPDLIKAGAAFAGVPYGCFAGPGMWNSQCAQGQLTKTAQQWGDQVRSGYPGYTGSRPKMQIWHGTRDETLNYNNFDEAIKQWTNIFGYSTTATQVQQNSPLSGWTRSTYGPNFQAISAANVPHNIPVQENDVLNWFGITGGGPTTTTTTTGPTQPPTTTTPGGPLQTQWGQCGGIGWTGPTACQPPFTCQYTNDWYSQCR,seq_9c3318c59800ac77,456.0,2.6589648426644352,s^(-1),wildtype,BRENDA, +fold5_WT_idx010640,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,10640,1.1.1.42,Bifidobacterium longum,nad+,CCCC(=O)Oc1ccc([N+](=O)[O-])cc1,MPSGENQFYVDKPSRGENYGAYVADELVEFTRKMFPLSYKKEDTFIAGLSMGGYGALINGLKYHETFSHIGAFSPGLMIDDIASRSELLSVTGWSMDFYGNSFGGIDTIKNSDKDYYYLIDQLLENKKEIPKIYLPIGTDDFLLESVRGFKSFVDKREVPLTYIEDDGGHEWDFWDKYVKNFLEWLPLEEKGNYLNSGNVAEHGFRDADAQKAQAALVAWFEETLKK,seq_0cb6cd020c95fc06,417.15,2.6202922479198407,s^(-1),wildtype,BRENDA, +fold5_WT_idx010724,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,10724,1.1.1.51,Mesocricetus auratus,"5beta-androstane-3beta,17beta-diol",O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,MGFLRNRIVGITLAGAVALGSAGTGSAAMETAKKKEEPKVKNVIMMVMDGTSSSAPTLARWYKGEPLAMDQIVSGGVRTYSAESAITDSAPAATAMATGRKSNSSYIGVLPSKVNTPGVEKVREKDHYRPVANVLEGAKQKGKATGIIATSEIQHATPAGYSGHHKDRNNFEVLGEQQVYQNMDVVLGGGKESLQPGTKDKSREDGEDLVKVLKDKKYDFVETKDQLLKSKSKKIWGAFSQRDLAYDMDRRATHPEQPTIAEMTKKSIQTLSKDKDGFFLFVEGSKPDWAAHQNDPIGMISDVLAFDNAVKEALDFAKKDKHTMVIAVSDHGNSGISIGNSNTTKGYDTTPVSAYVDPLKKAKMTVEGATGKLKDDLSNIEEAAKLYGLDDLTPAEKEQLKSVKNKKEAASLFTKLLSNRANIGFTTGGHTGEDVFLYSYGPEKPQGLVENTDIAKTMAKAMGFNLDKLTNELFIEAKQAFKKAGASVTIDQKDPANPVLVAARKKAKAEMPVNKNIIRINGKEYELDSVIVESNGSFYVPKEAVQLFKKYAR,seq_4fed8ad0a08da007,16.0,1.2041199826559248,s^(-1),wildtype,BRENDA, +fold5_WT_idx010725,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,10725,1.1.1.51,Mesocricetus auratus,5beta-dihydrotestosterone,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,MPHQNRQGRWCRKGWAVVALTGSMSWMPLANAAEIKNVILMIGDGMGPQQVGMLETYANRAPDSIYQGRSTALYQLAKEGVVGASLTHPEDAVVVDSACSATQLSTGIFTGGEVIGIDSEGNRVETVLELAKRVGKATGLVSDTRLTHATPAAFAAHQPHRSLENAIAEDMLMTGPDVMLSGGLRHFVPYSVSEPGESAGSVETLMQGAWSPTSKRKDERNLLQEAADQGYGLAFTRDQMAALNGTKVLGLFANSGMADGISFRDSHDDPQRQQPTLHEMTQKALSMLEQDDDGFFLMVEGGQIDWAAHSNDAGTMLNELIKFDEAVQGVFDWARDRDDTIILVTADHETGAFGFSYSSANLPAAQKKSGPAFADQDYAPNFNFGDFSILDSLYEQKQTYYELLSDFEALPQGERTPARLMAAVNGNSDFQITEAQAAEVLANKPNPYHVDGHSYLGVSEVPAVHDFDAFFPYNDRGNLLARALATQQNTVWGTGTHTHTPVNVFAWGPANDILPVSSILHHSEIGQYLKTVVAK,seq_0e7d6f85d878716b,28300.0,4.451786435524291,s^(-1),wildtype,BRENDA, +fold5_WT_idx010751,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,10751,1.1.1.6,Klebsiella pneumoniae,nad+,N[C@H](COP(=O)(O)O)Cc1cnc[nH]1,MKKLDYHFHSHFSADSEELPRKHVTEAIAHGLEEICFTEHRDFYFPGMDFSLNLPEYFQEINRLQAEFKDKIKIKIGLEMGIDLRFKSEINQFIDSAPFDFVIASVHEIGDIEVYDGTEFYLQKIKEEAQREYLLACLDVVQNFENYNSFGHLDYVARYGPYTDKSIKFAENREILFEILRALASKEKALEINTRLFDDPKTEQFYSDLLINFKKLGGKFITLGTDSHIAKRDWLSIHKARTLIKKAGFHELATFSGMKIDKNKKSIKE,seq_149449d0a1c56d2b,174.0,2.2405492482826,s^(-1),wildtype,BRENDA, +fold5_WT_idx010802,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,10802,1.1.1.79,Arabidopsis thaliana,glyoxylate,O=C(O)C1(O)C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@H](O)COP(=O)(O)O)O1,MQQKLENIKFVITDVDGVLTDGQLHYDANGEAIKSFHVRDGLGIKMLMDADIQVAVLSGRDSPILRRRIADLGIKLFFLGKLEKETACFDLMKQAGVTAEQTAYIGDDSVDLPAFAACGTSFAVADAPIYVKNAVDHVLSTHGGKGAFREMSDMILQAQGKSSVFDTAQGFLKSVKSMGQ,seq_0a53934b096d842d,0.021,-1.6777807052660807,s^(-1),wildtype,BRENDA, +fold5_WT_idx010811,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,10811,1.1.1.81,Methylococcus capsulatus,nadh,Cc1cc(=O)oc2c(F)c(OP(=O)(O)O)c(F)cc12,MPPSPLDDRVVVALSRPVRPQDLNLCLDSSYLGSANPGSNSHPPVIATTVVSLKAANLTYMPSSSGSARSLNCGCSSASCCTVATYDKDNQAQTQAIAAGTTTTAIGTSTTCPANQMVNNNENTGSLSPSSGVGSPVSGTPKQLASIKIIYPNDLAKKMTKCSKSHLPSQGPVIIDCRPFMEYNKSHIQGAVHINCADKISRRRLQQGKITVLDLISCREGKDSFKRIFSKEIIVYDENTNEPSRVMPSQPLHIVLESLKREGKEPLVLKGGLSSFKQNHENLCDNSLQLQECREVGGGASAASSLLPQPIPTTPDIENAELTPILPFLFLGNEQDAQDLDTMQRLNIGYVINVTTHLPLYHYEKGLFNYKRLPATDSNKQNLRQYFEEAFEFIEEAHQCGKGLLIHCQAGVSRSATIVIAYLMKHTRMTMTDAYKFVKGKRPIISPNLNFMGQLLEFEEDLNNGVTPRILTPKLMGVETVV,seq_07e6efb399c7bb5c,0.21,-0.6777807052660807,s^(-1),wildtype,BRENDA, +fold5_WT_idx010826,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,10826,1.1.1.85,Sulfurisphaera tokodaii,3-isopropylmalate,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,MDRAAVARVGAVASASVCAVVAGVVLAQYIFTLKRKTGRKTKIIEMMPEFQKSSVRIKNPTRVEEIICGLIKGGAAKLQIITDFDMTLSRFSYNGKRCPTCHNIIDNCKLVTDECRRKLLQLKEQYYAIEVDPVLTVEEKFPYMVEWYTKSHGLLIEQGIPKAKLKEIVADSDVMLKEGYENFFGKLQQHGIPVFIFSAGIGDVLEEVIRQAGVYHSNVKVVSNFMDFDENGVLKGFKGELIHVFNKHDGALKNTDYFSQLKDNSNIILLGDSQGDLRMADGVANVEHILKIGYLNDRVDELLEKYMDSYDIVLVKEESLEVVNSILQKTL,seq_09c7feb12f0575a4,1.2,0.07918124604762482,s^(-1),wildtype,BRENDA, +fold5_WT_idx010869,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,10869,1.1.1.86,Meiothermus ruber,nadph,N[C@H]1[C@H](O)[C@@H](COP(=O)(O)O)OC(O)[C@@H]1O,MLLSKKSEYKTLSTVEHPQYIVFCDFDETYFPHTIDEQKQQDIYELEDYLEQKSKDGELIIGWVTGSSIESILDKMGRGKFRYFPHFIASDLGTEITYFSEHNFGQQDNKWNSRINEGFSKEKVEKLVKQLHENHNILLNPQTQLGKSRYKHNFYYQEQDEINDKKNLLAIEKICEEYGVSVNINRCNPLAGDPEDSYDVDFIPIGTGKNEIVTFMLEKYNLNTERAIAFGDSGNDVRMLQTVGNGYLLKNATQEAKNLHNLITDSEYSKGITNTLKKLIGS,seq_8e05e6865f2072e5,32.0,1.505149978319906,s^(-1),wildtype,BRENDA, +fold5_WT_idx010919,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,10919,1.1.1.95,Mycobacterium tuberculosis,3-phosphohydroxypyruvate,O=[N+]([O-])c1ccc(OS(=O)(=O)O)cc1,MQKISIIFNLFLSLGCLAFTFNGSASETKNEWITLGTMAGPIPNAKHSQPANAMLVNGNTYVVDAGDGTAGQLAKVGLDIKNVDAVFLSHLHFDHTGGLPAILSLRWQTSARNELVVYGPPGTQQTVDGIFEYMTYGTLGHYGVPGQVPAPANTNIKVVEVEDGTQLKLPDFTVDVIRNSHYSWPKGSEEWKKFQALSFKFSLQDYTVVYTGDTGPSSAVEKLSSGVDLLVSEMMDIDHTVNMIKETNPQMPKGKFIGIHKHLSKHHLSPKQVGELAKAANVGSLVITHMAPGLDTQAEIDFYTKQVASEYKGPISVAQDLNRYELKR,seq_1c8c30c2b057a0b9,256.9,2.4097641042663462,s^(-1),wildtype,BRENDA, +fold5_WT_idx010927,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,10927,1.1.1.95,Marchantia polymorpha,nad+,CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl,MQPKIYWIDNLRGIACLMVVMIHTTTWYVTNAHSVSPVTWDIANVLNSASRVSVPLFFMISGYLFFGERSAQPRHFLRIGLCLIFYSAIALLYIALFTSINMELALKNLLQKPVFYHLWFFFAIAVIYLVSPLIQVKNVGGKMLLVLMAVIGIIANPNTVPQKIDGFEWLPINLYINGDTFYYILYGMLGRAIGMMDTQHKALSWVSAALFATGVFIISRGTLYELQWRGNFADTWYLYCGPMVFICAIALLTLVKNTLDTRTIRGLGLISRHSLGIYGFHALIIHALRTRGIELKNWPILDIIWIFCATLAASLLLSMLVQRIDRNRLVS,seq_9ea60071b4ea84cb,30900.0,4.489958479424835,s^(-1),wildtype,BRENDA, +fold5_WT_idx011003,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,11003,1.1.3.41,Acidothermus cellulolyticus,d-mannitol,NC1C(O)O[C@H](CO)C(O[C@@H]2O[C@H](CO)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@H](O)C2N)C1O,MRYLATAAVLAGAGLASAYSVPANLQQIYNKHKTGTCQNKLQDGFSDGISGPGTSAYCGDIQGAIFLHSSANGGQYDNMDIDCDGANNSGGDCANDPSGQSMTAFMDTVKQYGISDLDANIHPYVVFGNSGSSPTFDPQQYGMQPLSVMAVVCNNQLFYGVWGDTNGDIATGEASISLAKLCFPNDGITGDNGHDQDDVLYIGFTGQDTVPGASAAWTASDTSTFEESIKGLGDRLVAKLSA,seq_ab5fc15dcf41f1e0,0.47,-0.3279021420642826,s^(-1),wildtype,BRENDA, +fold5_WT_idx011013,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,11013,1.1.3.46,Streptomyces coelicolor,l-mandelate,O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO,MLMKYAHHFHAYQPGDIVHVKDGDGSRPIEYEERRSPVAIRIRGEEVRGENWTRAMLYSYEHIADTLSRMEGVSIDIEPFTFLMLLRYRRRAFEDTVELLQRFDAVPTTPFHPIVPHLDEFEQRILARVSFDFYAPLIGKKPVIGYWLPEAVITRKTAEIVESSTDRRLVFLLDERQLLYDFPQAKHSCNRYSSSFVFGREWSLSDAFAFNTLDVPGLVERTLSYRDDHKENLGVPYLVFTASDLESLLGNPEQLDRFTAWMDGLKGRGVERVSAMEFVAKKLSGEFRRLDGECSFEMPVKDYSSWSDYFDLSLDGKTSDSRWLGYRRADGRVFAREARGKGISQLWKVAFTRLFEELNRTVRLGVLKGLAELNALSEEFLVRYARVFFRDYYDHFGLETSMDYVLEPANGDEKALRLGRIYYLMLLANHSCPRFWENLDTRVAFGNISTMAKALIELMRYFDGSELQGFFIEAYLKLLNFDKLYHLWNLSAMPPLEGWETSWRAWEEALKPEVPNSGYNVVTRAALYVGKRDLRGELRNLIGHYNLDWAVADTGHIPGEVHGDWENREWCEHRL,seq_1e7ad521833b79b1,11.45,1.0588054866759067,s^(-1),wildtype,BRENDA, +fold5_WT_idx011031,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,11031,1.1.3.47,Fusarium oxysporum,benzyl alcohol,COc1cc2c(=O)c(-c3cc4c(cc3OC)OCO4)coc2cc1O[C@@H]1O[C@@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,MHAMTFKAILLLGLLALVSTSASIAFAKEVRATITEVPPFNRNSFPSDFIFGTAASSYQYEGEGRVPSIWDNFTHQYPEKIADGSNGDVAVDQFHHYKEDVAIMKYMNLDAYRLSISWPRILPTGRASGGINSTGVDYYNRLINELLANDITPFVTIFHWDLPQALEDEYGGFLNHTIVNDFRDYADLCFNLFGDRVKHWITVNEPSIFTMNGYAYGIFAPGRCSPSYNPTCTGGDAGTEPDLVAHNLILSHAATVQVYKKKYQEHQNGIIGISLQIIWAVPLSNSTSDQKAAQRYLDFTGGWFLDPLTAGQYPESMQYLVGDRLPKFTTDEAKLVKGSFDFVGINYYTSSYLTSSDASTCCPPSYLTDSQVTFSSQRNGVFIGPVTPSGWMCIYPKGLRDLLLYIKEKYNNPLVYITENGMDELDDPSQSLEESLIDTYRIDSYYRHLFYVRSAIGSGANVKGFFAWSLLDNFEWNEGFTSRFGLNFVNYTTLTRYHKLSATWFKYFLARDQEIAKLDISAPKARWSSSTMIKEEKRKPKWAIQAF,seq_a171d2329acb0ebe,20.0,1.3010299956639813,s^(-1),wildtype,BRENDA, +fold5_WT_idx011041,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,11041,1.1.3.7,Pleurotus eryngii,"2,4-hexadienal",Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)ccc12,MSWQKCSSGGSCTTVQGEVVIDSNWRWVHDKNGYTNCYTGNEWNTTICSDAKSCAANCALDGADYSGTYGVTTSGNALTLKFVTKGSYSTNIGSRLYMMASSTKYQMFTLLGNEFTFDVDVSKLGCGLNGALYFVAMDEDGGMSKYSANKAGAKYGTGYCDAQCPRDLKFINGQANSAQWTPSSNDQNAGVGQYGSCCAEMDIWYANSISAAVTPHPCETVEQHQCEGDSCGGTYSGDRYGGDCDPDGCDFNAYRQGVKDFYGPSMTVDTTKKFTVVTQFIKGSDGELSEIKRFYVQDGKVIENANSTIPNNPGNSITPDFCKAQKVAFGDRDVFNEKGGFPQFSKAVQTPMVLVMSLWDDHYANMLWLDSTYPVDADPSEPGKARGTCDTSSGVPKDVEANQASNQVIYSNIKFGPIGSTFKQS,seq_d71eec3194b7aad5,0.35,-0.45593195564972444,s^(-1),wildtype,BRENDA, +fold5_WT_idx011198,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,11198,1.1.99.29,Leucoagaricus meleagris,d-sorbose,O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,MDSNGYLVVGVVAFALPCSFRVSLTDSVPLFSPVHDAASLTRNSFPAGFIFGAGSSAYQFEGAAKEGGRGPSIWDTFTHNHPEKIRDGANGDVAVDQYHRYKEDVKIMKDMNLDSYRFSISWPRILPKGKLSGGVNQEGINYYNNLINELLANGVLPYATLFHWDLPQALEDEYGGFLSSHIVDDFQDYADLCFKEFGDRVKFWTTLNEPWLFSQGGYATGATAPGRCTGPQCLGGDAGTEPYIVTHNQILAHAAAVHVYKTKYQAHQKGKIGITLVSNWFIPLAENSTSDIKAARRAIDFQYGWYMEPLTKGEYPKNMRALVGSRLPKFTKWQAKLVNGSFDFIGLNYYSSGYINGVPPSNDKPNFLTDSRTNTSFERNGRPLGLRAASVWIYFYPRGLLDLLLYTKEKYNNPLIYITENGMNEFNDPTLSVEEALMDIYRIDYYYRHFFYLRSAIKAGANVKGFFAWSFLDCNEWFAGFTVRFGLNFVDYKDGLKRYPKLFAQWYKNFLKRN,seq_6df4cc969372be91,13.0,1.1139433523068367,s^(-1),wildtype,BRENDA, +fold5_WT_idx011243,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,11243,1.1.99.40,Saccharomyces cerevisiae,pyruvate,OC[C@H]1O[C@@](CO)(OC[C@@]2(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O,MISPLLKTLPLLAAVYAAELDLPNLSALNKRQDNSSASTECSLDQTVAPGNLTLCGNATLFTTFRPKARFIAPEGWMNDPMGLYQRADGSIHAGYQSHPKHIQWGNISQGAAYSSDFTSWTDFNGSEGYKTIWPSQIYDIRGVFDGSIIKEGIDGYPTILYTSTSFGPLGATLNEAEGTETQSLAYTTDDGASWIKLGYGAGQNPVIYEWPETNLTGFRDPYVFQSPRLEALLANTTSITNATGDHFATISGGVHGDGARLFLYRQHTTGEFIKWTYLGPLVTTGYKESYGEWSGNYGINFETAGVTRLNPAGAAWDNGSDTTAVDFVTFGTEQGRADHQNHWPLWAAVDYEVRDNGSIEAVIAYSGVQDWGRSYAYASFPVEGYRQVSVGWIYEDDDNVILAKQFGYQGAFTLFRDLFVKVVENVSPSTPGLFEQASWSTKNSTDGMSVTVTTLGQRVVPETLAAYKGNSTVSTLAPVMLNESAAAYTPFSSQPTDRFYALTGSFEFGLNTTAKAGFRVLASEEEYTDIWFDPASENLTVVRTASSLIKSFGNDTELAKVKLYEIVGAESKTLNLTVFVDGSVIEIYANDEVALSTRAYPWLANSTGAGLLADGTTAGDVVGVSGLELWDGLVDAWPARPANTSQGLVWDGPTAAMYGLFAGY,seq_3166ea6f1ccda147,1.5,0.17609125905568124,s^(-1),wildtype,BRENDA, +fold5_WT_idx011284,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,11284,1.10.3.2,Ganoderma fornicatum,guaiacol,O=[N+]([O-])c1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1,MAANDLAPLITHLYTADPSAHSFNGKLYVYPSHDRETEIEDNDNGDQYDMNDYHVFSMEEMGGPVTDHGVALKAEDIPWVSKQLWAPDAAEKDGKFYLYFPARDKDGVFRIGVASSDKPEGPFTPEPEPIKGSYSIDPASFVDTDGQAYLYFGGIWGGQLQCWRSGKYDASAYTSMENSGDEDAIQPRVAKLTNDMKEFDGPIRNLAILDEHGQPLKAHDHDRRFFEAAWMHKYNGKYYFSYSTGDTHFLCYAIGDHPLGPFTYAGRILEPVVGWTTHHSIAEFKGKWYLFHHDASLSKGVNHLRCVKVREIFYDKDGKITLTPQ,seq_581e31d20b90ac96,21.2,1.3263358609287514,s^(-1),wildtype,BRENDA, +fold5_WT_idx011307,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,11307,1.11.1.16,Rhodococcus jostii,h2o2,OC[C@H]1O[C@@H](OC2[C@@H](CO)O[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,ASSFEWFGSNESGAEFGSGNIPGVEGTDYTFPNTTAIQILIDAGMNIFRVPFLMERMIPTEMTGSLDTAYFEGYSEVINYITGKGAHAVVDPHNFGRYYGTPISSTSDFQTFWSTLASQFKSNDLVIFDTNNEYHDMDESVVVALNQAAIDGIRDAGATTQYIFVEGNAYSGAWTWTTYNTAMVNLTDPSDLIVYEMHQYLDSDGSGTSDQCVSSTVGQERVVDATTWLQSNGKLGILGEFAGGANSVCEEAVEGMLDYLAENSDVWLGASWWSAGPWWQDYIYSMEPPNGIAYESYLSILETYF,seq_38589386c1334016,156.0,2.1931245983544616,s^(-1),wildtype,BRENDA, +fold5_WT_idx011331,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,11331,1.11.1.19,Pleurotus sapidus,reactive blue 5,CC(O)=N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O,MKVRAIKSFLATTMAMTFLVSMGQGSILTKANTINNMKYVTEAFGAIPTEEQVSYQKEELTAFIHFGVNTFTGREWGDGTENPEIFNPTNLDADQWVKTLADAGFGRVILTAKHHDGFCLWDSAYTKHDVASSPWKNGKGDVVKEVSEACAKYNIKFGVYLSPWDQNSEHYGEGNGGDYNEFYMNQLRELLTNYGPIAEVWMDGAKGSNVKQEYNFEEWFALIKELQPECLIFSPQGPDIRWIGNEKGYAGEPCWSTIDIEKMKERENPTYLNNGEEGGSDWVVGESDVSIRPGWFYHESQDNEVKSLEKMMDIYFKSIGRNSVLLLNVPPNKEGKLHENDVNRLKEFGETIKELFNDDLALNKEVIVDSFANRDETYGANKIVDGDYDTYWAPDNSSKTGTIEIDLGGSKEFDVISLQEYIPLGQRVSSFNIEVLQGENWNKVYEGKTIGYKRLIRISPTKGEKIRINITGSLEVPLINNVGVYKQPISIELPSGPPAGLKVLNDDNKGNELEQFNFSDGWVYETIHGENDLGGDAHYTSKTNATVNIKFNGTKFFLSGTKDSGHGIMEISIDGENPVEVDLYSPNRKCKEIVFESEDLSDGEHEVTVKCTGRKNSSSRGTAAHIDGAYVLDNGGKGMVEFEKVGYEVSENIGTATFKVIRKGGSNGKLEVNYDTLAGTALNGVDYQTWSGTLAFNEGETEKTFDITIIDDKEKEEPKEFYLKLSDPIGGILGFNSRATVTINDDEQIKIETKDTGDGLHQFNFSGGWNKETDGAWTNNMNSTFSIKFRGKQISLIGAKDPNHGIYEISIDGGEFVEVDAYAESRVTNQVIYESEVLTSGEHILNFRLKGENPHGGRADGQLNYALVDTSEDNLVEPEMPTTDLNKDGKVDIGDLSLASKHYGENIKEYDINGDGVIDEFELNSITNDILK,seq_2a512ed3de5acdb8,23.6,1.3729120029701067,s^(-1),wildtype,BRENDA, +fold5_WT_idx011344,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,11344,1.11.1.21,Mycobacterium tuberculosis,h2o2,O=[N+]([O-])c1ccc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)cc1,MSKSIARMTIDPQYQLADVDPRLFGSFIEHLGRAVYGGIYEPDHPSADEMGFRQDVLELVRELQVPIVRYPGGNFVSGYRWEDGVGPLASRPAQLDLAWRSLEPNRVGVNEFVEWAKRANSEVMMAVNLGTRGIDEAKQIVEYCNHPGGSYWSDLRKSHGYEQPHGIKVWCLGNEMDGPWQIGHKTAEEYGRIAEEAAKVMKWVDPSIELVACGSSGSKMPTFPDWERIVLEHTYDHVEYISMHSYYGNRENDLATYLAQSLDMDHFIRSVIATCDYVKAKKRSKKTINISFDEWNVWFHSNEADKQVAPWQVGPPLLEDVYTFEDALVVGCLLITLLRHADRVKMACLAQLVNVIAPIMTENGGVSWKQTIYYPFLHASRYGRGKVMHCSLQSPKYDCKEFTDVPLVESVAVWNQDIAELTIFAVNRSQDGGIELECDIRGFAQASVIEHTVLVHSDLKAANTKEEPQEVIPQHAQGAKVDGGLLFAPLPKLSWNVIRLRV,seq_9b4d84e9928f4158,23.0,1.3617278360175928,s^(-1),wildtype,BRENDA, +fold5_WT_idx011378,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,11378,1.11.1.5,Saccharomyces cerevisiae,guaiacol,OC[C@@H]1OC=C(O)[C@H](O)[C@H]1O,MPYLKRVLLLLVTGLFMSLFAVTATASAQTGGSFFDPFNGYNSGFWQKADGYSNGNMFNCTWRANNVSMTSLGEMRLALTSPAYNKFDCGENRSVQTYGYGLYEVRMKPAKNTGIVSSFFTYTGPTDGTPWDEIDIEFLGKDTTKVQFNYYTNGAGNHEKIVDLGFDAANAYHTYAFDWQPNSIKWYVDGQLKHTATNQIPTTPGKIMMNLWNGTGVDEWLGSYNGVNPLYAHYDWVRYTKK,seq_56b3f2b328c4f3d1,1220.0,3.0863598306747484,s^(-1),wildtype,BRENDA, +fold5_WT_idx011399,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,11399,1.13.11.1,Pseudomonas reinekei,3-methylcatechol,OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,MRIVNKKIIFFGDFGIDDAVALIYANKTCKLDILGIVAEYGNVSRDIVTENVYFLERYYATQVKIIEGASRPMTAEEPLFFPEIHGDHGLGPIIPPEMRICKRENFCELIKLIEPCPEDIIIVATGRLTTLATLFLLYPNIMDRICSYYIMGGAFLFPGNVTPVSEANFYGDPIAVNIVMKYAKNASIYPLNVTQGALITPEMANIIDKQGTGQAKLIKPMIDFYYENFYKKEYPGIGGSPIHDLLPFISFINDSIFEYKKSAVWISTTNDVTRGQSVADFRKIAEPTRFDDRPIQRIAVGFNYAAFKEEFMRTILKPDCP,seq_9af7581181ea80e6,48.9,1.6893088591236203,s^(-1),wildtype,BRENDA, +fold5_WT_idx011527,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,11527,1.13.11.66,Sphingobium chlorophenolicum,2-chloro-6-methylhydroquinone,N=C(N)NCCC[C@H](N=C(O)[C@H](Cc1ccccc1)N=C(O)[C@@H]1CCCN1C(=O)[C@H](CO)N=C(O)[C@H](Cc1ccccc1)N=C(O)CN=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)C(=O)O,MSDLLSVFLHLLLLFKLVAPVTFRHHRYDDLVRTLYKVQNECPGITRVYSIGRSVEGRHLYVLEFSDHPGIHEPLEPEVKYVGNMHGNEALGRELMLQLSEFLCEEFRNRNQRIVQLIQDTRIHILPSMNPDGYEVAAAQGPNKPGYLVGRNNANGVDLNRNFPDLNTYIYYNEKYGGPNHHLPLPDNWKSQVEPETRAVIRWMHSFNFVLSANLHGGAVVANYPYDKSFEHRVRGVRRTASTPTPDDKLFQKLAKVYSYAHGWMFQGWNCGDYFPDGITNGASWYSLSKGMQDFNYLHTNCFEITLELSCDKFPPEEELQREWLGNREALIQFLEQVHQGIKGMVLDENYNNLANAVISVSGINHDVTSGDHGDYFRLLLPGIYTVSATAPGYDPETVTVTVGPAEPTLVNFHLKRSIPQVSPVRRAPSRRHGVRAKVQPQARKKEMEMRQLQRGPA,seq_1f8049b98e080cf7,19.7,1.294466226161593,s^(-1),wildtype,BRENDA, +fold5_WT_idx011544,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,11544,1.13.11.80,Streptomyces toyocaensis,"(3,5-dihydroxyphenyl)acetyl-coa",Cc1c(C(O)=N[C@H](C(O)=N[C@H](C)[C@@H](O)[C@H](C)C(O)=N[C@H](C(O)=NCCc2nc(-c3nc(C(O)=NCCC[S+](C)C)cs3)cs2)[C@@H](C)O)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](OC(=N)O)[C@@H]2O)c2cnc[nH]2)nc([C@H](CC(=N)O)NC[C@H](N)C(=N)O)[nH]c1=N,MSSSGLNSEKVAALIQKLNSDPQFVLAQNVGTTHDLLDICLKRATVQRAQHVFQHAVPQEGKPITNQKSSGRCWIFSCLNVMRLPFMKKLNIEEFEFSQSYLFFWDKVERCYFFLSAFVDTAQRKEPEDGRLVQFLLMNPANDGGQWDMLVNIVEKYGVIPKKCFPESYTTEATRRMNDILNHKMREFCIRLRNLVHSGATKGEISATQDVMMEEIFRVVCICLGNPPETFTWEYRDKDKNYQKIGPITPLEFYREHVKPLFNMEDKICLVNDPRPQHKYNKLYTVEYLSNMVGGRKTLYNNQPIDFLKKMVAASIKDGEAVWFGCDVGKHFNSKLGLSDMNLYDHELVFGVSLKNMNKAERLTFGESLMTHAMTFTAVSEKDDQDGAFTKWRVENSWGEDHGHKGYLCMTDEWFSEYVYEVVVDRKHVPEEVLAVLEQEPIILPAWDPMGALAE,seq_4c70efeb70c2f357,4.0,0.6020599913279624,s^(-1),wildtype,BRENDA, +fold5_WT_idx011545,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,11545,1.13.11.80,Amycolatopsis orientalis,phenylacetyl-coa,Cc1c(C(O)=N[C@H](C(O)=N[C@H](C)[C@@H](O)[C@H](C)C(O)=N[C@H](C(O)=NCCc2nc(-c3nc(C(O)=NCCCCNC(=N)N)cs3)cs2)[C@@H](C)O)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](OC(=N)O)[C@@H]2O)c2cnc[nH]2)nc([C@H](CC(=N)O)NC[C@H](N)C(=N)O)[nH]c1=N,MSSSGLNSEKVAALIQKLNSDPQFVLAQNVGTTHDLLDICLKRATVQRAQHVFQHAVPQEGKPITNQKSSGRCWIFSCLNVMRLPFMKKLNIEEFEFSQSYLFFWDKVERCYFFLSAFVDTAQRKEPEDGRLVQFLLMNPANDGGQWDMLVNIVEKYGVIPKKCFPESYTTEATRRMNDILNHKMREFCIRLRNLVHSGATKGEISATQDVMMEEIFRVVCICLGNPPETFTWEYRDKDKNYQKIGPITPLEFYREHVKPLFNMEDKICLVNDPRPQHKYNKLYTVEYLSNMVGGRKTLYNNQPIDFLKKMVAASIKDGEAVWFGCDVGKHFNSKLGLSDMNLYDHELVFGVSLKNMNKAERLTFGESLMTHAMTFTAVSEKDDQDGAFTKWRVENSWGEDHGHKGYLCMTDEWFSEYVYEVVVDRKHVPEEVLAVLEQEPIILPAWDPMGALAE,seq_4c70efeb70c2f357,11.0,1.0413926851582251,s^(-1),wildtype,BRENDA, +fold5_WT_idx011549,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,11549,1.13.11.88,Pseudomonas putida,isoeugenol,C[C@H](N)C(O)=N[C@@H](C)C(O)=N[C@@H](C)C(O)=N[C@@H](C)C(=O)O,MKKVSTLDLLFVAIMGVSPAAFAADLIDVSKLPSKAAQGAPGPVTLQAAVGAGGADELKAIRSTTLPNGKQVTRYEQFHNGVRVVGEAITEVKGPGKSVAAQRSGHFVANIAADLPGSTTAAVSAEQVLAQAKSLKAQGRKTENDKVELVIRLGENNIAQLVYNVSYLIPGEGLSRPHFVIDAKTGEVLDQWEGLAHAEAGGPGGNQKIGKYTYGSDYGPLIVNDRCEMDDGNVITVDMNSSTDDSKTTPFRFACPTNTYKQVNGAYSPLNDAHFFGGVVFKLYRDWFGTSPLTHKLYMKVHYGRSVENAYWDGTAMLFGDGATMFYPLVSLDVAAHEVSHGFTEQNSGLIYRGQSGGMNEAFSDMAGEAAEFYMRGKNDFLIGYDIKKGSGALRYMDQPSRDGRSIDNASQYYNGIDVHHSSGVYNRAFYLLANSPGWDTRKAFEVFVDANRYYWTATSNYNSGACGVIRSAQNRNYSAADVTRAFSTVGVTCPSAL,seq_90220e5ce76fc346,250.0,2.3979400086720375,s^(-1),wildtype,BRENDA, +fold5_WT_idx011582,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,11582,1.14.11.4,Homo sapiens,2-oxoglutarate,CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O,MKKHLISIAIAFSLSSLSLSSFSQSTQIKIERDNYGVPHIYASDTYSLFYGYGYAVAQDRLFQMEMAKRSTQGTVSEVLGKDYISFDKEIRNNYWPDSIHKQITQLSSKEQDILRGYADGMNAWIKQINAKPDDLMPKQFIDYDFLPSQWTSFDVAMIMVGTMANRFSDMNSEIDNLALLTALKDKYGEQMGVEFFNQINWLNNPNAPTTISSEEFTYSDSQKTKNITQLNQISDYRLTAPMFERTAKDATGKLIALSSQENNALIAQQYEQGGANGLAGYPTTSNVWLVGKTKASDAKAILLNGPQFGWFNPAYTYGIGLHGAGFNLVGNTPFAYPAILFGHNGQISWGSTAGFGDGVDIFAEQISPEDPNSYLHQGQWKQMLSRQETLNVKGEKPITFDVYRTVHGNVVKRDNTTHTAYSKARAWDGKELTSLMAWVKQGQAQNWQQWLDQAQNQALTINWYYADKDGNIGYVHTGHYPERQINHDPRLPVSGTGEWDWKGTQPFTNNPKVYNPKSGYIANWNNSPAKNYPASDLFAFLWGSADRVTEIDSRIEAYDKLTADDMWTILQQTSRVDLNHRLFTPFLTQATQGLPSTDNAVKLVSILQQWDGINQLSSDGKHYIHPGSAILDIWLKEMLKATLGQTIPAPFDKWYLASGYETTQEGPTGSLNISTGAKLLYESLLEDKSPIPQPIDLFSGQSRNDVIKKALNATYQKMRVKYGDNPANWQTPATALTFRENNFFGIPQALPQENFHQNEYHNRGTENDLIVFTEKGVNAWDVVAPGQSGFISPQGKPSPHYQDQLSLYQQFGKKPLWLDSEELTPHVESTETLIIER,seq_c3266d97f37a6e91,142.3,2.1532049000842846,s^(-1),wildtype,BRENDA, +fold5_WT_idx011610,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,11610,1.14.11.60,Arabidopsis thaliana,scopoletin,CC(=O)C=O,MTTVMNDKHPTPDPAEDNAFFPSAYSLSQFTASKSDLSGAHYPTPYQGGRWKILVVGADERYLMMDNGTFFSTGNHPVETLLPMYHLDKAGFSFDIATLSGNPVKFEWWAMPREDQEVNGLYSKYQSSFRQPLKLSDVIETALGEDSDYIGVFIPGGHGALMGLPDSQEVKAVLQWAMKQNKFIISLCHGPAAFLAVGDDPLFAGYKIVAFPDEMDAQTPSIGYMPGHLTWKFGEQLQAIGFELLNTGISGQVFQDRKMLTGDSPLAGNALGQLAAKALLAEVEQK,seq_ce66fcb3e6ea3337,0.663,-0.17848647159522685,s^(-1),wildtype,BRENDA, +fold5_WT_idx011664,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,11664,1.14.13.196,Aspergillus fumigatus,l-ornithine,CC(O)=N[C@@H](CCCN)C(=O)O,MASSSKALIESIGSLDKDSYVSLLSKLIGESKFVQNNPPELIPQEDLIVKHVLDSLRPYSTETGGGPLVINHVAYHSGRGNLIVEYPGSVPGKILSFVGMHMDVVTANPDDWEFDPFSLSIDGDKLRGRGTTDCLGHVALVTELMKKLGQAKPALKSTVVAVFIASEENSSIPGVGVDMLVKDKLLDKLKSGPLYWIDTADKQPCVGTGGMIPWKLQFTGKLFHSGLAHKAINAMELAMEGLKEIQARFYRDFPPHPQEEVYGFATPSTMKPTQWCYPAGGINQIPGECTVSGDVRLTPFYDVKEVITKLQEYVDDINGNIERLETRGPVSKYVLPDENLRGRLTLSFDEASAGVACNLDSPGFHVLCKATEEVVGHVKPYSITGTLPLIRDLQDEGFDVQTSGYGLMATYHAKNEYCLLTDMCQGFDVFIRIISQLEQV,seq_91d1f1fff10f4a4e,2116.0,3.325515663363148,s^(-1),wildtype,BRENDA, +fold5_WT_idx011745,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,11745,1.14.14.1,Rhodococcus ruber,nadh,N=C([O-])NC(=O)O,MNLTITHSLMTSTVLEQQAPLNLASFKHAYAYCSDPKDVLREIYHRIDIAGTHPVWISLLPLNVALDMLEQAMARKARGEELPLFGIPFGVKDNIDVFGLPTTAGCPEFSYMPQSHAFVVEQLIAAGAIPIGKTNLDQFATGLNGTRSPYGIPTCVFDERYISGGSSSGSAVAVGSGFVPFSLGTDTAGSGRVPAAFNNLVGIKPTKGTISTRGLVPAARSLDCISIFAHSVDDALTVARIASAYDAADSFSRQVQSSTWTERKWPARFTFGVPSASQLKFFDDMQAEGLFEEAIRKLEKMGGQCVRFDYTPFQETAELLYSGPWVAERLAAIQSFTDEHPGAIHPVVRDIILSAQDMSAADAFRGSYRLSELNRRTQALWQQIDVMLLPTAPTIYTVEDMLTDPVCLNSNLGFYTNFVNLMDLSAIAVPAGFRPDGLPFGITFIGQAFEDGTIASLGKAFMARDREESPWEALQESAIRIAVVGAHLSGQPLNHQLTGRGGTLHATTKTSAGYALYAINDSNPPKPGLLRDRNAAGYIEVEIWELSATAFGYFVAEIPPPLGIGTLTLEDGSQAKGFVCEPYAIEHATDITHYGGWRAYLADQ,seq_52f756758fd79b47,6.0,0.7781512503836436,s^(-1),wildtype,BRENDA, +fold5_WT_idx011749,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,11749,1.14.14.12,Mycobacterium tuberculosis,"3,17-dihydroxy-9,10-seconandrost-1,3,5(10)-triene-9-one",NC(CCSCC(N)C(=O)O)C(=O)O,MALPSAFLNPFVPSPVTANPRTKFARVGKGFNVSCLIKTEQTKSAVTETGVSPATKEVNEPSLSTVLVNYSADWDPYNATSTPIYQTATFKMKSATEFGEYYYSRNANPTRHTLEALLAQIDNAKFAYCFSSGMTALTSVCELVSPGDEIVTVEDIYGGSYNFINNLIGRKEGIVVKHVNTSDLDEVKRNMSNKTKLVWLESPSNPQLRVSDIRSIAKIAHAYGAILFIDNSVMSPVLSNPLDLGADIVMHSATKFIAGNSSCIGGSIATNNEELGNKIHSFQKATGCALSPKDSWICLEGIKTMALRVQEKQRNAQLIAEFLASHPKVTEISYPGLQSDPGYELHNSQSKGPGSVISFKTGSLPLSKQIVEDTKYFSMTVSFGGVGSCICLPWYTSHSSIPDSQKLKVGLTRDLVRLSVGIEDVEDLVMDLQNVLSIQPQF,seq_cc49e19cab7247df,310.0,2.4913616938342726,s^(-1),wildtype,BRENDA, +fold5_WT_idx011769,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,11769,1.14.14.16,Bos taurus,progesterone,O=C1Nc2ccccc2C1=O,MTSTTPTILPALAAGLARGNIRVVDLTQTLSPSFPTLQLPSQFGQVQPFKIERISHYDASGPAWYWNNFSCGEHTGTHFDAPAHWITGRDYPGNSVDTIAPENFVAPAVVIDASAQVRENEDWLLTVDFLQAWEQRHGRIPAGAWVLFRTDWSLRVGDAAAFLNIREDGAHTPGPTQEAVEWLIGERNVHGFGVETINTDAGQSYAWPLAYPCHTLMHGANRYGLQCLKNLDQLPPRGAFILAAPLKIEGGSGSPLRVLALVE,seq_d5609592d56b51f3,88.0,1.9444826721501687,s^(-1),wildtype,BRENDA, +fold5_WT_idx011771,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,11771,1.14.14.175,Salvia miltiorrhiza,"abieta-8,11,13-triene",O=C(O)[C@@H]1CC(O)=NC(O)=N1,MNYLFKNGRYMNEEGKIVATDLLVQDGKIAKVAENITADNAEVIDVNGKLIAPGLVDVHVHLREPGGEHKETIETGTLAAAKGGFTTICAMPNTRPVPDCREHMEDLQNRIKEKAHVNVLPYGAITVRQAGSEMTDFETLKELGAFAFTDDGVGVQDASMMLAAMKRAAKLNMAVVAHCEENTLINKGCVHEGKFSEKHGLNGIPSVCESVHIARDILLAEAADCHYHVCHVSTKGSVRVIRDAKRAGIKVTAEVTPHHLVLCEDDIPSADPNFKMNPPLRGKEDHEALIEGLLDGTIDMIATDHAPHTAEEKAQGIERAPFGITGFETAFPLLYTNLVKKGIITLEQLIQFLTEKPADTFGLEAGRLKEGRTADITIIDLEQEEEIDPTTFLSKGKNTPFAGWKCQGWPVMTIVGGKIAWQKESALV,seq_4f8e19e3036f560a,1.9,0.2787536009528289,s^(-1),wildtype,BRENDA, +fold5_WT_idx012188,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,12188,1.2.1.78,Nocardioides sp.,nad+,CCOC(=O)[C@@](N)(CCCNC(=N)N)C(=O)c1ccccc1,MAPKRVVQLSLKMPTHAVCVVGVEAHVDIHSDVPKGANSFRVSGSSGVEVFMVYNRTRVKEPIGKARWPLDTDADMVVSVGTASKELKDFKVRVSYFGEQEDQALGRSVLYLTGVDISLEVDTGRTGKVKRSQGDKKTWRWGPEGYGAILLVNCDRDNHRSAEPDLTHSWLMSLADLQDMSPMLLSCNGPDKLFDSHKLVLNVPFSDSKRVRVFCARGGNSLSDYKQVLGPQCLSYEVERQPGEQEIKFYVEGLTFPDADFLGLVSLSVSLVDPGTLPEVTLFTDTVGFRMAPWIMTPNTQPPEELYVCRVMDTHGSNEKFLEDMSYLTLKANCKLTICPQVENRNDRWIQDEMEFGYIEAPHKSFPVVFDSPRNRGLKDFPYKRILGPDFGYVTREIPLPGPSSLDSFGNLDVSPPVTVGGTEYPLGRILIGSSFPKSGGRQMARAVRNFLKAQQVQAPVELYSDWLSVGHVDEFLTFVPTSDQKGFRLLLASPSACLKLFQEKKEEGYGEAAQFDGLKHQAKRSINEMLADRHLQRDNLHAQKCIDWNRNVLKRELGLAESDIVDIPQLFFLKNFYAEAFFPDMVNMVVLGKYLGIPKPYGPIINGRCCLEEKVQSLLEPLGLHCIFIDDYLSYHELQGEIHCGTNVRRKPFPFKWWNMVP,seq_b800e9a892b13914,11.31,1.0534626049254554,s^(-1),wildtype,BRENDA, +fold5_WT_idx012207,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,12207,1.2.1.8,Staphylococcus aureus,nadp+,NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1N=CO,MRYVGRTLGIGLNNGKPFAFYLLCSRSFPNRRAVVKGNGVYILNQTETENPYVSYPVVRLMEDYAVVTNGLHTDFIAQALEWERPRKALVHVLDALDYERDDYSTPRIAGIIQHGGRRGWLGFVGRDMLWMRELELEEGKAFLTATYNMEGFESIELAFSTPEELAEKVMELPFEHKVLAIGIVENEKGWELSFTPSL,seq_b6f1c4c18e068b36,0.48,-0.31875876262441283,s^(-1),wildtype,BRENDA, +fold5_WT_idx012211,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,12211,1.2.1.87,Listeria monocytogenes,acetyl-coa,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MNAIADVQSSRDLRNLPINQVGIKDLRFPITLKTAEGTQSTVARLTMTVYLPAEQKGTHMSRFVALMEQHTEVLDFAQLHRLTAEMVALLDSRAGKISVSFPFFRKKTAPVSGIRSLLDYDVSLTGEMKDGAYGHSMKVMIPVTSLCPCSKEISQYGAHNQRSHVTVSLTSDAEVGIEEVIDYVETQASCQLYGLLKRPDEKYVTEKAYENPKFVEDMVRDVATSLIADKRIKSFVVESENFESIHNHSAYAYIAYP,seq_f4b1121c7f301d29,0.000265,-3.576754126063192,s^(-1),wildtype,BRENDA, +fold5_WT_idx012212,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,12212,1.2.1.87,Listeria monocytogenes,butanoyl-coa,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MYKYTSINKSDKIYETHNMEEKKKKGNNNNFSGLLNNEIDDNNKKEKLKNSISKMYSNHKNRENFNECEKEDLVVIDEKDNNKKKKKNMTNTFEQDNNYNMNDNKRLGSFFKINDKCESINENVNNINKQSLKDSILFDNINEKEYFNETKEENKEGNKSNDIEKINCMKVKKKTVKKNKKKINKIINNKNKISKSNDIEEQIINISKHIYKILNISKLPKCDILKRTNRRYAETFLYLTNGYNLDIEQIIKRSLYKRMYKNNSIIKVTGIHIYSLCKHHLLPFEGTCDIEYIPNKYIIGLSKFSRIVDVFSRRLQLQEDLTNDICNALKKYLKPLYIKVSIVAKHLCINMRGVKEHDAKTITYASYKAEKENPTVHSLNIDSSVENLN,seq_732b25c4ebdd5fc1,0.039,-1.408935392973501,s^(-1),wildtype,BRENDA, +fold5_WT_idx012220,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,12220,1.2.1.88,Trypanosoma cruzi,nad+,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MSTAPILYSPDGPEDLVLDPVEQAVADIAAGRPVVVVDDENRENEGDLVIAAEKATEEIVAFMMTECRGLICAPMEGEELDRLRLPQMVDDNTESMKTAFTVSVDAGAAHGVTTGISAADRATTLRLLAGGTAEPGDLVRPGHVFPLRARPGGVLVRNGHTEAAVDLARLAGLRPAGAIVEIAGEDGRMLRLPELIPFARKHGLTIISIEDLIAYRRSAEPTVRREAEVRLPTKHGEFTAYGYRSTVDGVEHIALVHGEIGDGEDVLVRVHSECLTGDVFGSQRCDCGPQLDASLDRIQAEGRGVVVYLRGHEGRGIGLMSKLRAYELQERGRDTLDANLELGLPADARDYGAGAQILADLGVRAVRLLTNNPDKSDALERHGITVTGREPMPVQAGEHNLRYLRTKRDRMGHDLPWLDTTPVSTCGNQ,seq_0cbe51f8f60d44f5,150.0,2.1760912590556813,s^(-1),wildtype,BRENDA, +fold5_WT_idx012304,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,12304,1.3.1.102,Plagiochasma appendiculatum,caffeoyl aldehyde,O=P([O-])([O-])OP(=O)([O-])[O-],MSKKIHVVGHRNPDTDSICAAIAYARLKQRLGMDHVIPYRAGKINRETEFVLNAFGVEAPELLKDLHLRVKDMLNGPIPAVKPRTSLLEAWKIMKESNQKTLPVVDHTEQMIGMITVGDLSGSYIESMADHELESLHIPVENVIRTLNGRLLVGSAEQDLKGNVYVGAMRHETLEAYVGNGNIVLMGDRQTAQESVLRQGVSALILTGGATLAPELEDLARQQNCVVISVPYDTFTAARLLPMTAPVQNAMKTEGIVAFNEDDLISEVKEKMLETRFRNYPVLDEQGKVVGLISRYHLLSLSRKQVILVDHNEFGQAVVGTDQAQILEVVDHHRVGGIQTGEPILFRNEPVGSTCTIVAKCYRDWDVVPEKAIAGIMLGAILSDTVIFKSPTCTEIDRENATYLASIAGVDPKEFGVQMFKAASNLGERQVDELIEEDLKEFTMGELRVGIGQFSVMGLEGLDQLRAELSQRLEEIRGQRAMNYLMLMVTDLLEENTELFISGAKPEEIAKAFDKPLDKESIFLPGVLSRKKQVVPPLSKYFLQ,seq_6e3039e530439db3,314.0,2.496929648073215,s^(-1),wildtype,BRENDA, +fold5_WT_idx012319,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,12319,1.3.1.13,Ignicoccus hospitalis,prephenate,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MQGRVLANNCKTMSNATERIACIDVGTNTALLLVADLDAAASNIVTVDHRQTIVRLGQNVDEYRMIHPEALDRLIACMTEYRNLCDGLGVQRILAVGTSALRDAANRDEVIAAVKGETGIEIRCISGDEEAALTFFGAVAGLPEVPEPFTVIDIGGGSTEIIMGTVEQVDSAVSINIGSVRMTERFCAAQPPSPEAFEAAKKEINRKLARSLPPFFAGRQQVFGVAGTLTTIAQVCLGDRHFDAAKVQGYRLEYDAVHELLDRLRAMKLNEIVALGIPEGRADVFTMGVLILHQFMRMLGVGSLTVSIQGLRYGVAQQELQKLLMLRNRT,seq_86afcf6c2c209638,308.0,2.4885507165004443,s^(-1),wildtype,BRENDA, +fold5_WT_idx012321,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,12321,1.3.1.20,Homo sapiens,1-acenaphthenol,O=P([O-])([O-])OP(=O)([O-])OP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+].[Na+],MTAVVNEFLKRGVRALAARQDSVLVMGNEGGDMDTVIGSIFLAMYLEKRDVFGVGSYVPVLNFEKDDLPLRQDVVKLLSRHNVSTDSIYSVKQSGNGVDFLDLHQMKLPIVLYDHNKLSPEQVYLGERIVGVVDHHEDEQLYVDQTKCLRRICKTGSACTLVAELFNEAGLEVPCPELLLAPIVVDTVNFEPSQKRVTERDILASRLLVGRDDCGDYLTGMFKELMAWKNDIHCLTVPQHLRRDYKNFEFPFISAENKILRVGISSISCRSDELLSVHGVSSVSSNCIEFIKQRSIDMLLLTFAGERTPGSYCRQLGVVAKDEGLAALQAYCKKSPSGLDFTLLEDVTVNEWAFSIYELSDPSVSRKKLVPSLTSFLSVWNNL,seq_c83a61ed2ce80a1b,8.1,0.9084850188786497,s^(-1),wildtype,BRENDA, +fold5_WT_idx012449,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,12449,1.3.99.4,Mycolicibacterium smegmatis,"9alpha-hydroxy-4-androstene-3,17-dione",CC(=O)OP(=O)(O)O,MEKQCSKFIVSGHVQGVGFCYHTSHQGLKLGLTGYAKNLNNGDVEVVACGTPERLEELYLWLQEGPKTASVRQVRRLSSELEHDYQGFEIL,seq_8a228571a74aef62,1.55e-06,-5.809668301829708,s^(-1),wildtype,BRENDA, +fold5_WT_idx012488,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,12488,1.4.1.16,Symbiobacterium thermophilum,pyruvate,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MISASRAAAARLVGAAASRGPTAARHQDSWNGLSHEAFRLVSRRDYASEAIKGAVVGIDLGTTNSCVAVMEGKQAKVLENAEGARTTPSVVAFTADGERLVGMPAKRQAVTNPNNTFYATKRLIGRRYDDPEVQKDIKNVPFKIVRASNGDAWVEAHGKLYSPSQIGAFVLMKMKETAENYLGHTAKNAVITVPAYFNDSQRQATKDAGQISGLNVLRVINEPTAAALAYGLDKSEDKVIAVYDLGGGTFDISILEIQKGVFEVKSTNGDTFLGGEDFDQALLRHIVKEFKRETGVDLTKDNMALQRVREAAEKAKCELSSSVQTDINLPYLTMDSSGPKHLNMKLTRAQFEGIVTDLIRRTIAPCQKAMQDAEVSKSDIGEVILVGGMTRMPKVQQTVQDLFGRAPSKAVNPDEAVAIGAAIQGGVLAGDVTDVLLLDVTPLSLGIETLGGVFTKLINRNTTIPTKKSQVFSTAADGQTQVEIKVCQGEREMAGDNKLLGQFTLIGIPPAPRGVPQIEVTFDIDANGIVHVSAKDKGTGREQQIVIQSSGGLSKDDIENMVKNAEKYAEEDRRKKERVEAVNMAEGIIHDTETKMEEFKDQLPADECNKLKEEISKMRELLARKDSETGENIRQAASSLQQASLKLFEMAYKKMASEREGSGSSGTGEQKEDQKEEKQ,seq_c634877932816ff9,0.0025,-2.6020599913279625,s^(-1),wildtype,BRENDA, +fold5_WT_idx012581,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,12581,1.4.3.2,Platichthys stellatus,l-lysine,O=C([O-])Cc1c[nH]c2ccccc12,MEFKKNQTPTWPPTTEEKEESGFIDREVKGQPSTERNKKIKQRYLDARLMLDPEFSILFTKKWRECDGQPVLIRHAKAYAYALENVTPSILPDELIVMQKTRYTRGAPVHLQYSQQFYPIMLSHAESLEDKKIYDIGMGGGRKHVEIKGLKQCGIYAIKDEDVQPLLDACNYWKGKCIDESAEKFINENMPDAETFNNGYKVNMWPLSVVSIMEGRWVPAYDIIVERGLEDVINECKEHIANTLPTTYDVAEKILFWRASIISCEAVINWAKNYAKKAREDADTETDITRKKELLNIAEMLEWVPAKPARNFMEALQSAWIGHIAVGQDCSVVGLSPGRWGQLLYPYYKKDLEKGKLTRAQVIEAMEQIRIKFSGNEYIAPRAWSAMASGNAYQHLVVGGVNKNGLPAENDLEFDILQAGINMQTIQPTLGVQVSSKTSNKLMMKAAECCKSGGGYPAFFNNDVSIQHLLIDESEEDITLEDARDVAIAGCVEIGTQGTSHGITHPAFFNEPKILEIVLNDGVDPRTNVRCYDPLGEIDSYEKLWDAWCKVESKYLKFYMDSWNYTVQMRREINPLVFSSVLMKDCIKTGRPMDENGCRYNKSVTLLNSGMVNVANSFAAIKKCVFEENLFTMDELKQSLKENFGYEKSDNRTSMLEQKRIDMKWAKIHKLCLDAPKFGNDDDYVDSIFVDLWQHYKDVVSKQTTYLGYHWVPAALSISSHGPFGRVCGATPDGRLAGVTLTDGILSATPGTDVNGPIALLNSGIKLDCTDMRSVQLNMKFHPNAVKGTEGSHHLVDLIRGYFSKGGYHIQFNIVDSKMLRDAQAHPENYRDLIVRVAGFSAYWVELGKPIQDEIIARTEYGTSV,seq_41fba5b6e78a9a04,130.0,2.113943352306837,s^(-1),wildtype,BRENDA, +fold5_WT_idx012605,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,12605,1.4.3.21,Paenarthrobacter aurescens,cadaverine,NCCCC[C@H](N)C(=O)O,MNVIAIMNHMGVYFKEEPIRELHRALERLDFRIVYPNDRDDLLKLIENNSRLCGVIFDWDKYNLELCEEISKMNEYMPLYAFANTYSTLDVSLNDLRMQVRFFEYALGAAEDIANKIKQNTDEYIDTILPPLTKALFKYVREGKYTFCTPGHMGGTAFQKSPVGSIFYDFFGSNTMKSDISISVSELGSLLDHSGPHKEAEEYIARVFNAERSYMVTNGTSTANKIVGMYSAPAGSTVLIDRNCHKSLTHLMMMSDITPIYFRPTRNAYGILGGIPQSEFQHATIAKRVKETPNATWPVHAVITNSTYDGLLYNTDFIKKTLDVKSIHFDSAWVPYTNFSPIYEGKCGMSGGRVEGKVIYETQSTHKLLAAFSQASMIHVKGDVNEETFNEAYMMHTTTSPHYGIVASTETAAAMMRGNAGKRLIDGSIERSIKFRKEIKRLKGESEGWFFDVWQPEHIDGAECWPLRSDSAWHGFKNIDNEHMYLDPIKVTLLTPGMKKDGTMDDFGIPASIVAKYLDEHGIVVEKTGPYNLLFLFSIGIDKTKALSLLRALTDFKRAFDLNLRVKNMLPSLYREDPEFYENMRIQDLAQNIHKLVEHHNLPDLMFRAFEVLPSMVMTPYAAFQKELHGQTEEVYLEEMVGRVNANMILPYPPGVPLVMPGEMITEESRPVLEFLQMLCEIGAHYPGFETDIHGAYRQADGRYTVKVLKEENNK,seq_d084d5b86477ed87,0.98,-0.00877392430750515,s^(-1),wildtype,BRENDA, +fold5_WT_idx012620,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,12620,1.4.3.22,Aspergillus niger,2-phenylethylamine,N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O,MTPEQFRQYGHQLIDLIADYRQTVGERPVMAQVEPGYLKAALPATAPQQGEPFAAILDDVNNLVMPGLSHWQHPDFYGYFPSNGTLSSVLGDFLSTGLGVLGLSWQSSPALSELEETTLDWLRQLLGLSGQWSGVIQDTASTSTLVALISARERATDYALVRGGLQAEPKPLIVYVSAHAHSSVDKAALLAGFGRDNIRLIPTDERYALRPEALQAAIEQDLAAGNQPCAVVATTGTTTTTALDPLRPVGEIAQANGLWLHVDSAMAGSAMILPECRWMWDGIELADSVVVNAHKWLGVAFDCSIYYVRDPQHLIRVMSTNPSYLQSAVDGEVKNLRDWGIPLGRRFRALKLWFMLRSEGVDALQARLRRDLDNAQWLAGQVEAAAEWEVLAPVQLQTLCIRHRPAGLEGEALDAHTKGWAERLNASGAAYVTPATLDGRWMVRVSIGALPTERGDVQRLWARLQDVIKG,seq_71466a05bbd0eadd,1.8,0.25527250510330607,s^(-1),wildtype,BRENDA, +fold5_WT_idx012621,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,12621,1.4.3.22,Aspergillus niger,aminopropane,N[C@@H](CS(=O)O)C(=O)O,MITPLTLATLSKNPILVDFFDPEDGRWNSHVDLGLWSDLYLIAPATANTIGKMAAGIADNLLLTSYLSARCPVFIAPAMDVDMLMHPATQRNLGILKSSGNHIIEPGSGELASGLTGKGRMAEPEEIVREVISFFSKKKITEKPLNGRRVFINAGPTIEPIDPVRFISNYSSGRMGIALADAAAAMGAEVTLVLGPVTLRPSSQDINVIDVRSAAEMKEASVEAFRECDIAILAAAVADFTPLTTSDKKIKRGSGEMVINLRPTEDIAAELGKMKKKNQLLVGFALETDDEITNASSKLKRKNLDMIVLNSLKDPGAGFGHETNRITIIDKSNNIDKFELKTKGEVAADIIRKILTLVH,seq_4dbd90f8bbe4fac8,0.763,-0.11747546204511952,s^(-1),wildtype,BRENDA, +fold5_WT_idx012628,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,12628,1.4.3.22,Aspergillus niger,norepinephrine,C[C@@](O)(CCOP(=O)(O)OP(=O)(O)O)CC(=O)O,MAAGKNWVLTVTAQTPTNIAVIKYWGKRDEDLILPINDSISVTLDPDHLCTTTSVAVSPAFTHDRMWLNGKEVPLSGVRYQNCLKELRSLANDVEEEEKGIKISKKDWEKLHVHIVSYNNFPTAAGLASSAAGLACLVFSLAKLMNVKEDNSRLSAIARQGSGSACRSLYGGFVKWIMGKEENGSDSIAVQLADEKHWDDLVIIIVVVSSRQKETSSTSGMRETVETSALIQHRAKEVVPKRIIQMEEATKNRDFPAFSRLACADSNQFHAVCLDTLPPIFYMKDTSHRIISCVEKWNRFEGTPQVAYTFDAGPNAVLISHNRKTAAQLLQRLLFYFPPQSEADLNSYVIGDKSILQDAGIQDLKDIEALSPPPEIEDNIPSQKYRGDVSYFICTRPGRGPVVLSDESRSLINPETGLPK,seq_4c65c1512e6991b2,40.0,1.6020599913279625,s^(-1),wildtype,BRENDA, +fold5_WT_idx012661,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,12661,1.4.3.3,Homo sapiens,d-alanine,O=C=O,MSPQTETKASVGFKAGVKDYKLTYYTPEYETKDTDILAAFRVSPQPGVPPEEAGAAVAAESSTGTWTTVWTDGLTSLDRYKGRCYHIEPVAGEENQYIAYVAYPLDLFEEGSVTNMFTSIVGNVFGFKALRALRLEDLRVPPAYTKTFQGPPHGIQVERDKLNKYGRPLLGCTIKPKLGLSAKNYGRAVYECLRGGLDFTKDDENVNSQPFMRWRDRFLFCAEAIFKSQAETGEIKGHYLNATAGTCEEMIKRAVFARELGTPIVMHDYLTGGFTANTSLAHYCRDNGLLLHIHRAMHAVIDRQKNHGMHFRVLAKALRMSGGDHIHAGTVVGKLEGEREITLGFVDLLRDDFIEKDRSRGIYFTQDWVSLPGVLPVASGGIHVWHMPALTEIFGDDSVLQFGGGTLGHPWGNAPGAVANRVALEACVQARNEGRDLAREGNEIIREAAKWSPELAAACEVWK,seq_251b5aef3d4bfea9,3.6,0.5563025007672873,s^(-1),wildtype,BRENDA, +fold5_WT_idx012671,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,12671,1.4.3.3,Homo sapiens,d-kynurenine,O=C=O,MSPQTETKASVGFQAGVKDYKLTYYTPEYETKDTDILAAFRVTPQPGVPPEEAGAAVAAESSTGTWTTVWTDGLTSLDRYKGRCYHIEPVAGEDNQWICYVAYPLDLFEEGSVTNMFTSIVGNVFGFKALRALRLEDLRIPVAYSKTFQGPPHGIQVERDKLNKYGRPLLGCTIKPKLGLSAKNYGRACYECLRGGLDFTKDDENVNSQPFMRWRDRFVFCAEAIYKAQAETGEIKGHYLNATAGTCEEMIKRAVFARELGVPIVMHDYITGGFTANTSLAHYCRDNGLLLHIHRAMHAVIDRQKNHGMHFRVLAKALRMSGGDHIHSGTVVGKLEGEREMTLGFVDLLRDDFIEKDRARGIFFTQDWASMPGVIPVASGGIHVWHMPALTEIFGDDSVLQFGGGTLGHPWGNAPGAAANRVALEACVQARNEGRDLAREGNEIIRAACKWSPELAAACEVWK,seq_4294b5f796e189ec,6.95,0.8419848045901139,s^(-1),wildtype,BRENDA, +fold5_WT_idx012674,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,12674,1.4.3.3,Homo sapiens,d-tyrosine,O=C=O,MSPQTETKASVGFKAGVKDYKLTYYTPEYETKDTDILAAFRVTPQPGVPPEEAGAAVAAESSTGTWTTVWTDGLTSLDRYKGRCYHIEPVAGEESQFIAYVAYPLDLFEEGSVTNMFTSIVGNVFGFKALRALRLEDLRIPPAYVKTFQGPPHGIQVERDKLNKYGRPLLGCTIKPKLGLSAKNYGRAVYECLRGGLDFTKDDENVNSQPFMRWRDRFLFCAEAIYKAQAETGEIKGHYLNATAGTCEEMIKRAVFARELGVPIVMHDYLTGGFTANTSLAHYCRDNGLLLHIHRAMHAVIDRQKNHGMHFRVLAKALRMSGGDHIHAGTVVGKLEGEREITLGFVDLLRDDFVEKDRSRGIYFTQDWVSLPGVIPVASGGIHVWHMPALTEIFGDDSVLQFGGGTLGHPWGNAPGAVANRVALEACVQARNEGRDLAREGNEIIREACKWSPELAAACEVWK,seq_767a6d8cb572ceee,4.6,0.6627578316815741,s^(-1),wildtype,BRENDA, +fold5_WT_idx012695,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,12695,1.4.3.5,Homo sapiens,pyridoxine 5'-phosphate,O=C=O,MSPQTETKASVGFKAGVKDYKLTYYTPDYETKDTDILAAFRVTPQPGVPPEEAGAAVAAESSTGTWTTVWTDGLTSLDRYKGRCYHLEPVAGEENQYIAYVAYPLDLFEEGSVTNMFTSIVGNVFGFKALRALRLEDLRIPISYVKTFQGPPHGIQVERDKLNKYGRPLLGCTIKPKLGLSAKNYGRAVYECLRGGLDFTKDDENVNSQPFMRWRDRFLFCAEALFKAQAETGEIKGHYLNATAGTCEEMMKRAVFARELGVPIVMHDYLTGGFTANTSLAHYCRDNGLLLHIHRAMHAVIDRQKNHGMHFRVLAKALRLSGGDHVHAGTVVGKLEGEREITLGFVDLLRDDFIEKDRSXXIYFTQDWVSLPGVIPVASGGIHVWHMPALTEIFGDDSVLQFGGGTLGHPWGNAPGAVANRVALEACVQARNEGRDLAREGNEIIREACKWSPELAAACEVWK,seq_7110691e168ae105,4.9,0.6901960800285137,s^(-1),wildtype,BRENDA, +fold5_WT_idx012729,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,12729,1.5.1.2,Arabidopsis thaliana,nadph,C=C(OP(=O)(O)O)C(=O)O,MSLSESLAKYGITGATNIVHNPSHEELFAAETQASLEGFEKGTVTEMGAVNVMTGVYTGRSPKDKFIVKNEASKEIWWTSDEFKNDNKPVTEEAWAQLKALAGKELSNKPLYVVDLFCGANENTRLKIRFVMEVAWQAHFVTNMFIRPTEEELKGFEPDFVVLNASKAKVENFKELGLNSETAVVFNLAEKMQIILNTWYGGEMKKGMFSMMNFYLPLQGIAAMHCSANTDLEGKNTAIFFGLSGTGKTTLSTDPKRLLIGDDEHGWDDDGVFNFEGGCYAKVINLSKENEPDIWGAIKRNALLENVTVDANGKVDFADKSVTENTRVSYPIFHIKNIVKPVSKAPAAKRVIFLSADAFGVLPPVSILSKEQTKYYFLSGFTAKLAGTERGITEPTPTFSSCFGAAFLTLPPTKYAEVLVKRMEASGAKAYLVNTGWNGTGKRISIKDTRGIIDAILDGSIDTANTATIPYFNFTVPTELKGVDTKILDPRNTYADASEWEVKAKDLAERFQKNFKKFESLGGDLVKAGPQL,seq_79f9051b3d9a1945,22.0,1.3424226808222062,s^(-1),wildtype,BRENDA, +fold5_WT_idx012783,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,12783,1.5.1.5,Escherichia coli,"5,10-methenyltetrahydrofolate",O=Cc1ccccc1,MRNPGASFLIKHFLVLSLFLCAGTAHNPPEIVRHIVFNRYKSQLSQKQIDQIIADYGNLQNIAPEMKEWKWGTDLGPAVEDRADGFTHAYESTFHSVADFLNFFYSPPALEFAKEFFPACEKIVVLNYIINETFPYTWALPNKYVVT,seq_37de9143346ab4e4,52.1,1.7168377232995244,s^(-1),wildtype,BRENDA, +fold5_WT_idx012840,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,12840,1.5.99.12,Zea mays,n6-(2-isopentenyl)adenine,O=P(O)(O)OC[C@@H](O)[C@@H](O)c1c[nH]c2ccccc12,MAFALKAAAAGSASFSAAGPRRRAAATGRVSFRSAAPVVAVRAAAAAAAAVAEDKRSISGTFAELRQQGKTALIPFITAGDPDLATTAKALRILDACGSDVIELGVPYSDPLADGPVIQASATRALAKGTTFEDVISMVKGVIPDLSCPVALFTYYNPILKRGVPNFMSIVKEAGVHGLVVPDVPLEETDVLRSEAAKNNLELVLLTTPTTPNERMEKIAQASEGFIYLVSTVGVTGTRANVSGKVQSLLQDIKKVTEKPVAVGFGVSTPEHVRQIAGWGADGVIIGSAVMKTLEEAASPEEGLKKLEQFAKNLKAALP,seq_fbf2f8e8debc7f48,0.006,-2.2218487496163566,s^(-1),wildtype,BRENDA, +fold5_WT_idx012850,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,12850,1.6.2.4,Gossypium hirsutum,nadph,C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O,MHADLAATTSREDFRLLAAEHRVVPVTRKVLADSETPLSAYRKLAANRPGTFLLESAENGRSWSRWSFIGAGAPTALTVREGQAVWLGAVPKDAPTGGDPLRALQVTLELLATADRQSEPGLPPLSGGMVGFFAYDMVRRLERLPERAVDDLCLPDMLLLLATDVAAVDHHEGTITLIANAVNWNGTDERVDWAYDDAVARLDVMTAALGQPLPSTVATFSRPEPRHRAQRTVEEYGAIVEYLVDQIAAGEAFQVVPSQRFEMDTDVDPIDVYRILRVTNPSPYMYLLQVPNSDGAVDFSIVGSSPEALVTVHEGWATTHPIAGTRWRGRTDDEDVLLEKELLADDKERAEHLMLVDLGRNDLGRVCTPGTVRVEDYSHIERYSHVMHLVSTVTGKLGEGRTALDAVTACFPAGTLSGAPKVRAMELIEEVEKTRRGLYGGVVGYLDFAGNADFAIAIRTALMRNGTAYVQAGGGVVADSNGSYEYNEARNKARAVLNAIAAAETLAAPGANRSGC,seq_65470bb3fe1c4c40,0.26,-0.585026652029182,s^(-1),wildtype,BRENDA, +fold5_WT_idx012897,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,12897,1.7.1.16,Gluconobacter oxydans,4-nitrotoluene,O=C=O,MAPLCPSPWLPLLIPAPAPGLTVQLLLSLLLLVPVHPQRLPRMQEDSPLGGGSSGEDDPLGEEDLPSEEDSPREEDPPGEEDLPGEEDLPGEEDLPEVKPKSEEEGSLKLEDLPTVEAPGDPQEPQNNAHRDKEGDDQSHWRYGGDPPWPRVSPACAGRFQSPVDIRPQLAAFCPALRPLELLGFQLPPLPELRLRNNGHSVQLTLPPGLEMALGPGREYRALQLHLHWGAAGRPGSEHTVEGHRFPAEIHVVHLSTAFARVDEALGRPGGLAVLAAFLEEGPEENSAYEQLLSRLEEIAEEGSETQVPGLDISALLPSDFSRYFQYEGSLTTPPCAQGVIWTVFNQTVMLSAKQLHTLSDTLWGPGDSRLQLNFRATQPLNGRVIEASFPAGVDSSPRAAEPVQLNSCLAAGDILALVFGLLFAVTSVAFLVQMRRQHRRGTKGGVSYRPAEVAETGA,seq_9615a726f6c2d0b6,25000000.0,7.3979400086720375,s^(-1),wildtype,BRENDA, +fold5_WT_idx012907,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,12907,1.7.1.6,Enterococcus faecalis,methyl red,O=C1C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]1O,MKKILIINGPNLNLLGTREKEVYGTETLDDIAKKVAEEAAKLNVNIEFFQSNHEGDIIDKIHAARGNTDAIIINPGAYTHYSIAIRDAIKAVEIPTIEIHLSNIHAREEFRSHSVIAPVCVGQICGFGSNSYILGLNAAALL,seq_9a4ba9ec8e0d4ff7,59.61,1.7753191218294777,s^(-1),wildtype,BRENDA, +fold5_WT_idx012912,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,12912,1.7.1.6,Enterococcus faecium,nadh,O=C1C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]1O,MADKLHILLLNGPNLNMLGTREPDKYGTLTLTEIVNRLNAEADALNVTLDHLQSNAEYALIDRIHQAKDTVDYILINPAAFTHTSVAIRDALLAVSIPFIEIHLSNVHAREPFRQHSYLSDIAAGVICGFGADGYSYALQTAVKRLSQSH,seq_6696062d6cd62ef6,208.96,2.32006315959498,s^(-1),wildtype,BRENDA, +fold5_WT_idx012914,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,12914,1.7.1.6,Pseudomonas aeruginosa,nadph,O=C1C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]1O,MKPVIVKNVRIGEGNPKIVVPIVAPTAEDILAEATASQTLDCDLVEWRLDYYENVADFSDVCNLSQQVMERLGQKPLLLTFRTQKEGGEMAFSEENYFALYHELVKKGALDLLDIELFANPLAADTLIHEAKKAGIKIVLCNHDFQKTPSQEEIVARLRQMQMRQADICKIAVMPQDATDVLTLLSATNEMYTHYASVPIVTMSMGQLGMISRVTGQLFGSALTFGSAQQASAPGQLSVQVLRNYLKTFEQNK,seq_fdf21fc17d26f73d,110.0,2.041392685158225,s^(-1),wildtype,BRENDA, +fold5_WT_idx012921,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,12921,1.7.2.1,Homo sapiens,nitrite,O=C1C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]1O,MSELIVNVINGPNLGRLGRREPAVYGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEHVGT,seq_c720a6f6ffcfd1a1,5.2,0.7160033436347992,s^(-1),wildtype,BRENDA, +fold5_WT_idx012933,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,12933,1.7.2.9,Candidatus Kuenenia,hydroxylamine,O=C1C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]1O,MAHLLLLHGPNLNLLGTREPEIYGRITLPQIDAALAERATAAGHGLSSLQSNAEHVLIERIHATPEDGTAFILINPGAFTHTSVALRDALLAVALPFVEIHLSNPYTREPFRHHSYLADKALGVVCGFGVDSYRIALEGVIARLGSDV,seq_3e286fbbe2ad389e,7.15,0.8543060418010806,s^(-1),wildtype,BRENDA, +fold5_WT_idx012957,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,12957,1.8.1.9,Euglena gracilis,"5,5'-dithio-bis(2-nitrobenzoic acid)",CC(=O)C=O,MTVQTSKNPQVDIAEDNAFFPSEYSLSQYTSPVSDLDGVDYPKPYRGKHKILVIAADERYLPTDNGKLFSTGNHPIETLLPLYHLHAAGFEFEVATISGLMTKFEYWAMPHKDEKVMPFFEQHKSLFRNPKKLADVVASLNADSEYAAIFVPGGHGALIGLPESQDVAAALQWAIKNDRFVISLCHGPAAFLALRHGDNPLNGYSICAFPDAADKQTPEIGYMPGHLTWYFGEELKKMGMNIINDDITGRVHKDRKLLTGDSPFAANALGKLAAQEMLAAYAG,seq_ae049fded6505986,1.43,0.15533603746506178,s^(-1),wildtype,BRENDA, +fold5_WT_idx012968,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,12968,1.8.1.9,Mus musculus,hydrogen peroxide,CC=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MAQTFELELPEFEYLTYRVEDGMGIVTISRPQALNALNQDLLIELASVTEVITQDPEVKVAIFTGEGKAFVAGADIAQIASLQDVFAAREFAIMGQSVFNEIAALPVPSIAAINGYALGGGLELALACDLRVASRNAKLGLPEVGLGIIPGFGGTQRLPRLVGRGRALDLIFTGRHVPAEEALGLGLVNRVGEDALQTAKELAAAILKNGPVALALAKEAVGRGENLDLQEALEVEADLFGLACATQDMREGTRAFLEKRPAQFKGE,seq_08b5fa5ac2f566d2,14.9,1.173186268412274,s^(-1),wildtype,BRENDA, +fold5_WT_idx012997,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,12997,1.8.5.1,Chlamydomonas reinhardtii,glutathione,c1ccc2[nH]ccc2c1,MFEKGSLIPYLTAGDPSVEKTLEFLLAVEEFAGLIELGIPFSDPMADGKTIQESHYRALRNGFKLDDTFRILREFRRHSSTPVILMTYYNPVFRTGVKKFLGEAKASGADGILVVDLPVSHAGEFLDAAKEEGLKTVFLAAPNTPDERLREIDKASTGFVYLISLYGTTGARDRLPETAFEFVRRARKICNNKLAVGFGVSRREQVEELLKAGADGVVVGSALIELISRSENPVEELRRKVAELSGYSRAL,seq_af89604217b3a083,3.46,0.5390760987927766,s^(-1),wildtype,BRENDA, +fold5_WT_idx013008,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,13008,1.8.5.4,Homo sapiens,ubiquinone-1,O=C([O-])C(=O)C[C@H](O)[C@@H](O)C(=O)[O-],MTPQDLKDVMSSGLLSFPVTDFDAQGNFNAKGYAARLEWLAPYGASALFAAGGTGEYFSLYGEEYGQIIKTAVDTCRGKVPIIAGAGGPTRTAIAHAQEAERLGAHGILLLPHYLTEAGQEGLIAHVEQVCKSVKFGVIVYNRDRTRFTPESLAILAERCPNLVGFKDGMGNIETMSSIFMKMGDRFAYLGGLPTAEVYAAAYKALGTPVYSSAVFNFIPRTAMAFYEAVRTDDMATQHKLLKEFFMPYLKIRNRVEGYGVSIIKAGAKLVGHDAGPVRAPLTDLKPAEMEELKVLIDKLGPQ,seq_e3bb4c946a89ceb1,3.1,0.4913616938342727,s^(-1),wildtype,BRENDA, +fold5_WT_idx013013,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,13013,1.8.5.8,Homo sapiens,sulfite,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2[nH]1,MSQTRKKAIITGISGQDGAYLTKLLLDKGYEVTGTYRRTSSVNFWRIAELGVDTHPNLTLVEHDLTDAGSSLRLLERTQPDELYNLAAQSFVGVSFDQPATTAEVTGIGPLNLLEAIRVVSPKTRFYQASTSEMFGKVQAIPQTETTAFYPRSPYGVAKLYAHWMTVNYRESYGLFGSSGILFNHESPLRGREFVTRKITDTVAKIRLGKATKLELGNLDAKRDWGFALEYVEGMWRMLQADEPDTYVLATNRTETVRDFVRMAFAAAGYQIEWTGKGEQERGLDASTGNVLVEVNPKFYRPAEVDLLIGCADKAKSKLGWAPKTTLEQLCQMMVEADLTRNQHHDTF,seq_74387ebd7a5c26d2,1.0,0.0,s^(-1),wildtype,BRENDA, +fold5_WT_idx013015,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,13015,1.8.7.1,Cyanidioschyzon merolae,sulfite,N[C@H](CCC(=O)O)C(=O)O,MTISFLLRSCLRSAVRSLPKAALIRNTSSMTEGLQPASVVVLPRSLAPAFESFCQGNRGPLPLLGQSEAVKTLPQLSAVSDIRTICPQLQKYKFGTCTGILTSLEEHSEQLKEMVTFIIDCSFSIEEALEQAGIPRRDLTGPSHAGAYKTTVPCATIAGFCCPLVVTMRPIPKDKLERLLQATHAIRGQQGQPIHIGDPGLLGIEALSKPDYGSYVECRPEDVPVFWPSPLTSLEAVISCKAPLAFASPPGCMVMVPKDTASSASCLTPEMVPEVHAISKDPLHYSIVSAPAAQKVRELESTIAVDPGNRGIGHLLLKDELLQAALSLSHARSVLVTTGFPTHFNHEPPEETDGPPGAIALAAFLQALGKETAMVVDQRALNLHMRIVEDAIRQGVLKTPIPILTYQGRSMEDARAFLCKDGDPKSPRFDHLVAIERAGRAADGNYYNARKMNIKHLVDPIDDIFLAAQKIPGISSTGVGDGGNELGMGKVKAAVKKHIRNGDVIACDVEADFAVIAGVSNWGGYALACALYILNSCQVHERYLRRATGPSRRAGEQSWIQALPSVAKEEKMLGILVENQVRSGVSGIVGMEVDGLPFHDVHAEMIRKLVGATTVHM,seq_7355da40c0d5607a,35.6,1.5514499979728753,s^(-1),wildtype,BRENDA, +fold5_WT_idx013016,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,13016,1.97.1.1,Haloferax mediterranei,chlorate,O=C(O)C(=O)CC1(C(=O)O)C=CC(O)C=C1,MGNKKLMKMATRSSMSLPMCKSNLNTNFAIFNSDVTGYRRTFDSGRRCPQLHKFFTINCKLKHRHARGALGSGDHNTQNYNAQAFGLQRISQNENGDLEFTVRDSNTLPKPLSLSDQSLPVSQGSQLRVAYQGVPGAYSEAAAAKAYPNCEAVPCEQFETAFEAVELWLVDRAVLPIENSLGGSIHRNYDLLLRHRLHIVGEVQFAVHHCLLGVRGVKREELHRVLSHPQALAQCEHTLSKLGVIREAVDDTAGAAQFVALNKLRDTGAVASARAAEIYDLDILAKDIQDDCDNVTRFLMLAREPIIPRVDRPFKTSIVFTLEEGPGVLFKALAVFAMRDINLTKIESRPQRKRPLRVTDDSSNGSAKYFDYLFYVDFEASMADAQAQNALGHLQEFATFIRVLGSYPMDVSPSD,seq_6b5411e27a28424e,0.3539,-0.45111943736248517,s^(-1),wildtype,BRENDA, +fold5_WT_idx013090,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,13090,2.1.1.234,Streptomyces venezuelae,"dtdp-3-amino-3,4,6-trideoxy-alpha-d-glucose",N[C@@H](CCOP(=O)(O)O)C(=O)O,MTVPPTATHQPWPGVIAAYRDRLPVGDDWTPVTLLEGGTPLIAATNLSKQTGCTIHLKVEGLNPTGSFKDRGMTMAVTDALAHGQRAVLCASTGNTSASAAAYAARAGITCAVLIPQGKIAMGKLAQAVMHGAKIIQIDGNFDDCLELARKMAADFPTISLVNSVNPVRIEGQKTAAFEIVDVLGTAPDVHALPVGNAGNITAYWKGYTEYHQLGLIDKLPRMLGTQAAGAAPLVLGEPVSHPETIATAIRIGSPASWTSAVEAQQQSKGRFLAASDEEILAAYHLVARVEGVFVEPASAASIAGLLKAIDDGWVARGSTVVCTVTGNGLKDPDTALKDMPSVSPVPVDPVAVVEKLGLA,seq_feb1101881f3ebd2,7.3,0.8633228601204559,s^(-1),wildtype,BRENDA, +fold5_WT_idx013120,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,13120,2.1.1.291,Papaver somniferum,(r)-reticuline,CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O,MTDPAVTPLAFSIPQLYCPFPTAIHPEVDTLTRAGMDFMTHHGFCNTEADRLVVANIDAGAIVARWYPNPDFPVDRLQMVTDFLYLYFLIDDLRFEVINSDTGLAGPIALFAQHLDLWEYPQAHRREELDLFHQAIHDLASRMAELTTPTKAARMRRSINGWFLALLREIALFNDDHAVMAEEYLPIRVVTVASRLMIDVNGFICPAEVPGDEWYSLKVQAAAEAAMSVCLYDNELYSAGKEQWLKSRATAHDRRPRNLVALIQAQTGGSTEHALQEVAEYRNRTVCLYLNLRSQLEKTASPALLAYLSVLDGVISGNLDAHATSSRYHNPDGHHPHAIAFTPLRTTDECSARAHTPIAPPIAWWWEQLDQ,seq_62db1e23f4a61396,0.047,-1.3279021420642825,s^(-1),wildtype,BRENDA, +fold5_WT_idx013125,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,13125,2.1.1.292,Streptomyces peucetius,s-adenosyl-l-methionine,O=C(CO)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MPSTGSTPILAHDVKSPHRGSLALDGGKTGYRVTVHREDRYEIIIGRGTLARLGELLRPVMAANEADSAVIITDNHVGPLYAELVTKRISATGAPVQCIVIPAGEPSKSIAQAHRLWDELRSRSVRRRTFLVALGGGVLCDLVGFVATTYLRGIPYVNVATSLMGQVDGAIGGKVGVDHSTGKNLIGGFYHPDLVVIDPSCLATLPLAEVINGLAEAVKVALIGTPGLFEQLERLPMSTAWPLDQAAPERLIEGLGPIIPAAIGKKLELLAPDPFEQDLRRLLNLGHSVGHGLEAATHFVRYRHGEAVAIGTATVTAISTGLGLTSVDTLRRILRLLQKLRLPVTVPDDLREVVWQHLETARLVRNGRLLLVMPTAIDHSVIIDDITRGQYDAACQLVAQEAPACG,seq_21201eb71a9bb466,0.062,-1.207608310501746,s^(-1),wildtype,BRENDA, +fold5_WT_idx013134,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,13134,2.1.1.323,Sinopodophyllum hexandrum,(-)-pluviatolide,CC(C)=CCC/C(C)=C/COP(=O)(O)OP(=O)(O)O,MASFHRFCVSSLLVPNNSPQISNAYRAPAVPSMPTTQKWSITEDLAFISNPSKQHNHQTGYRTFSDEFYVKREKKLKDVRRALREVEETPLEGLVMIDTLQRLGIDYHFQGEIGALLQKQQRKSKCDYPEHDLFEVSTRFRLLRQEGHNVPADVFNHFRDKKGRFKSELSRDIRGLMSLYEASQLSIQGEDILDQAADFSSQLLSGWATNPDHHQARLVRNALTHPYHKSLATFTARNFHYDCKGQNGWVNNLQELAKMDLTVVQSMHQKEVLQVSQWWKDRGLANELKLVRNQPLKWYMWPMAALTDPRFSEERVELTKPISFIYIIDDIFDVYGTLEELTLFTDAVNRWELTAVEQLPDYMKVCFKALYDITNEIAYKIYKKHGWNPIDSLRRMWASLCNAFLVEAKWFASGHLPKAEEYLKNGIISSGMHVVTVHMFFLLGGCFTDESVNLVDEHAGITSSIATILRLSDDLGSAKDEDQDGYDGSYVEYYLKDHKGSSVENAREEVIRMISDAWKRLNEECLSPNPFSATFRKGCLNIARMVPLMYSYDDNHNLPLLEEHMKAMLYDSSS,seq_400e458e4f7f57f8,0.014,-1.853871964321762,s^(-1),wildtype,BRENDA, +fold5_WT_idx013170,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,13170,2.1.1.45,Mycobacterium tuberculosis,dump,CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O,MDSSTATATTAPFIDHTDHVNLKIDNDSSESRRMGNYKPSIWNYDFLQSLAIHHNIVEEKHLKLAEKLKGQVMSMFGAPMEPLAKLELVDVVQRLGLNHQFETEIKEALFSVYKDGSNGWWFGHLHATSLRFRLLRQCGLFIPQDVFKTFQSKTDEFDMKLCDNIKGLLSLYEASFLGWKGENILDEAKAFATKYLKNAWENISQKWLAKRVKHALALPLHWRVPRIEARWFIEAYEQEENMNPTLLKLAKLDFNMVQSIHQKEIGELARWWVTTGLDKLAFARNNLLQSYMWSCAIASDPKFKLARETIVEIGSVLTVVDDAYDVYGSMDELDHYTYSVERWSCVEIDKLPNTLKLIFMSMFNKTNEVGLRVQHERGYNGIPTFIKAWVEQCKAYQKEARWYHGGHTPPLEEYSLNGLVSIGFPLLLITGYIAIAENEAALDKVHPLPDLLHYSSLLSRLINDMGTSPDEMARGDNLKSIHCYMNETGASEEVAREHIKGIIEENWKILNQCCFDQSQFQEPFITFNLNSVRGSHFFYEFGDGFGVTDSWTKVDMKSVLIDPIPLGEE,seq_95f64d7d13954492,2.6,0.414973347970818,s^(-1),wildtype,BRENDA, +fold5_WT_idx013291,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,13291,2.3.1.177,Pyrus communis,salicoyl-coa,N[C@@H](CCSC[C@H](N)C(=O)O)C(=O)O,MPIKRLDTVVVNTGSQNDQHSASVPPVYLSTTFKVDLNNEDAQNYDYSRSGNPTRSVLQHQIGKLYRVPQENVLAVSSGMTTLDVILRGLVLLNGTDNHTPTIIAGDDLYGGTQRLLNFFKQQSHAVSVHVDTSDFEKFKTVFQSLDKVDCVLLESPTNPLCKVVDIPRILRFVKCISPDTTVVVDNTMMSGLNCNPLQLNPGCDVVYESATKYLNGHHDLMGGVIISKTPEIASKLYFVINSTGAGLSPMDSWLLVRGLKTLGVRLYQQQRNAMILAHWLENSCGFKPTRTNKATKTRFVGLRSNPDFKLHKSFNNGPGAVLSFETGSFEHSKRLVSSKKLSIWAVTVSFGCVNSLLSMPCKMSHASIDPELRKERDFPEDLVRLCCGIENIVDLKKDLLAAMVDADIIEVRENGKYLFNKLNKNLAVNTTIDDLHKPLSIYEEFYNQDLIRKDSELNIKSSKL,seq_2d656cc06092eaaa,0.91,-0.040958607678906384,s^(-1),wildtype,BRENDA, +fold5_WT_idx013322,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,13322,2.3.1.196,Clarkia breweri,cinnamyl alcohol,C[N+](C)(C)[C@@H](Cc1cnc(S(=O)C[C@H](N)C(=O)O)[nH]1)C(=O)O,MMLAQQWRDARPKVAGLHLDSGACSRQSFAVIDATTAHARHEAEVGGYVAAEAATPALDAGRAAVASLIGFAASDVVYTSGSNHAIDLLLSSWPGKRTLACLPGEYGPNLSAMAANGFQVRALPVDDDGRVLVDEASHELSAHPVALVHLTALASHRGIAQPAAELVEACHNAGIPVVIDAAQALGHLDCNVGADAVYSSSRKWLAGPRGVGVLAVRPELAERLQPRIPPSDWPIPMSVLEKLELGEHNAAARVGFSVAVGEHLAAGPTAVRERLAEVGRLSRQVLAEVDGWRVVEPVDQPTAITTLESTDGADPASVRSWLIAERGIVTTACELARAPFEMRTPVLRISPHVDVTVDELEQFAAALREAP,seq_310012b2d8d7142b,25.3,1.403120521175818,s^(-1),wildtype,BRENDA, +fold5_WT_idx013336,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,13336,2.3.1.215,Vitis vinifera,coumaroyl-coa,N[C@@H](CS)C(=O)O,MGQACEKQTDVRASALELIGNTPLVALDRLYTGPGRLLAKCEFMNPGGSIKDRASYHMIQKARLRGELKPGDLVIEATSGNQGCGLAVACSVLGHPLTLTMSKGNTVQRAIHMEALGAKCIRVPQVEGTYGNVTNADLMAAKDKAISMQKETGAFFVKQFLNEDNIEAHYTSTGPEIWHQTAGRVNAFVTAVGTSGTFMGVSKFLKKQNPKIQCYVVEPDGCEPIKGKPITKASNTLQGSSYGVVPDLFKYDVMNDTITVTDEEAEEYMHLIGKKEGLYVGYTSGANVCAAVKLLKSGKLPKNAWVVTILFDTGLKYTPVPESLM,seq_1253842f5afc87d8,7.49,0.8744818176994665,s^(-1),wildtype,BRENDA, +fold5_WT_idx013341,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,13341,2.3.1.215,Vitis vinifera,peonidin 3-o-beta-d-glucoside,S,MGQACEKQTDVRASALELIGNTPLVALDRLYTGPGRLLAKCEFMNPGGSIKDRASYHMIQKARLRGELKPGDLVIEATSGNQGCGLAVACSVLGHPLTLTMSKGNTVQRAIHMEALGAKCIRVPQVEGTYGNVTNADLMAAKDKAISMQKETGAFFVKQFLNEDNIEAHYTSTGPEIWHQTAGRVNAFVTAVGTSGTFMGVSKFLKKQNPKIQCYVVEPDGCEPIKGKPITKASNTLQGSSYGVVPDLFKYDVMNDTITVTDEEAEEYMHLIGKKEGLYVGYTSGANVCAAVKLLKSGKLPKNAWVVTILFDTGLKYTPVPESLM,seq_1253842f5afc87d8,10.25,1.0107238653917732,s^(-1),wildtype,BRENDA, +fold5_WT_idx013453,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,13453,2.3.1.5,Bacillus anthracis,isoniazid,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,MGVPLKKNKLNYSDLNNAFESELHAIADWWVDNTVDEIHGGFVGEMSVDNKVNATADKGIILNTRILWFFSEAALFTGNKRYAQMAERAYYYIVDHFLDTEHGGVFWALDYRGNVVNNRKQVYAQAFAIYGLSAYYRLTKQADVLAQAHAIFELTEANAQDENHQGYLEAFSNTWGRLDDMRLSEKDLNSPKSMNTHLHILEAYTALHIAAPSPKVSAAIKHCLELFDRYIINKANWHLRMFQDMDWEDVSASYSYGHDIECSWLMWEAVESLESEELHAHYKPAVIALAETCLEQGIGRYNEVLDAYNFETQTLVDERVWWVQAEALVGFLNAYHLAGEQRYLDAALNVWEFINSYQKDSVGGEWHWLSRLDLPHTGDCKMGPWKAPYHNGRAMMESIKLVQRIFGNNE,seq_8a0c6214ed554854,26.1,1.416640507338281,s^(-1),wildtype,BRENDA, +fold5_WT_idx013457,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,13457,2.3.1.50,Sphingomonas paucimobilis,lauroyl-coa,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,METETDTREQLILLQNNCANELAHLVSWWASNVVGDGNFSGEINSQGLPQHQAGKGGIYGSRLLWFFSEVAILGRDSLAPASGPTSGLASAKVSAQALYQYFSHHFIDPEYGGVVWELHANGELRDGRKQIYAQAFAIYCLSAYYRLTSDEHALAQALTIYELVEEFALDSAHGGYFEAFSREWRELDDIRLSEKDLASPKTMNTHLHLLEAYTGLLRALRQAESPAVQQVAASVQQLLELYVSRVYNSSSRHVHMFMNTHWEDESLAFSYGHDIESSWLLWEAADVLGDDALKQSYRHDVIALAETCLAQARATDGSLYDVFDKQRQLNIPERVWWVQAEAMVGFFNAWQLTGQQKYLDAVFSLWRYLEAEFITPGSEWPWLARSDQGAGYRAYLAGFWKGPYHNGRALMELISRINSVLNVDC,seq_660e3550e837ec61,165.0,2.2174839442139063,s^(-1),wildtype,BRENDA, +fold5_WT_idx013475,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,13475,2.3.1.75,Thraustochytrium roseum,lauroyl-coa,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O,MGVPLKKNKLNYSDLNNAFESELHAIADWWVDNTVDEIHGGFVGEMSVDNKVNATADKGIILNTRILWFFSEAALFTGNKRYAQMAERAYYYIVDHFLDTEHGGVFWALDYRGNVVNNRKQVYAQAFAIYGLSAYYRLTKQADVLAQAHAIFELTEANAQDENHQGYLEAFSNTWGRLDDMRLSEKDLNSPKSMNTHLHILEAYTALHIAAPSPKVSAAIKHCLELFDRYIINKANWHLRMFQDMDWEDVSASYSYGHDIECSWLMWEAVESLESEELHAHYKPAVIALAETCLEQGIGRYNEVLDAYNFETQTLVDERVWWVQAEALVGFLNAYHLAGEQRYLDAALNVWEFINSYQKDSVGGEWHWLSRLDLPHTGDCKMGPWKAPYHNGRAMMESIKLVQRIFGNNE,seq_8a0c6214ed554854,7.82,0.893206753059848,s^(-1),wildtype,BRENDA, +fold5_WT_idx013477,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,13477,2.3.1.75,Thraustochytrium roseum,myristoyl-coa,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O,METETDTREQLILLQNNCANELAHLVSWWASNVVGDGNFSGEINSQGLPQHQAGKGGIYGSRLLWFFSEVAILGRDSLAPASGPTSGLASAKVSAQALYQYFSHHFIDPEYGGVVWELHANGELRDGRKQIYAQAFAIYCLSAYYRLTSDEHALAQALTIYELVEEFALDSAHGGYFEAFSREWRELDDIRLSEKDLASPKTMNTHLHLLEAYTGLLRALRQAESPAVQQVAASVQQLLELYVSRVYNSSSRHVHMFMNTHWEDESLAFSYGHDIESSWLLWEAADVLGDDALKQSYRHDVIALAETCLAQARATDGSLYDVFDKQRQLNIPERVWWVQAEAMVGFFNAWQLTGQQKYLDAVFSLWRYLEAEFITPGSEWPWLARSDQGAGYRAYLAGFWKGPYHNGRALMELISRINSVLNVDC,seq_660e3550e837ec61,175.0,2.2430380486862944,s^(-1),wildtype,BRENDA, +fold5_WT_idx013536,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,13536,2.3.1.82,Acinetobacter haemolyticus,ribostamycin,O=C(O)[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,MPSIEDELFPSTPGKFKIDRSNRQLHRCFASTSTMFLWALFLIALTASYLSFQSFVDSGSRYLTASWGGIQWEKQVRTSAQIHRSGGISVLVTGATGFVGSHVSLALRKRGDGVVGLDNFNNYYDPSLKRARRSLLSSRGIFVVEGDLNDAKLLAKLFDVVAFTHVMHLAAQAGVRYALENPQSYVHSNIAGLVNLLEICKAANPQPAIVWASSSSVYGLNEKVPFSESDRTDQPASLYAATKKAGEEITHTYNHIYGLAITGLRFFTVYGPWGRPDMAYFSFTRNILQGKPITIYRGKNRVDLARDFTYIDDIVKGCLGSLDSSGKSTGSGGKKRGAAPYRIFNLGNTSPVTVPILVDILEKHLKVKAKRNFVEMPGNGDVPFTHANISSARNEFGYKPTTDLETGLKKFVRWYLSYYGYNTKAKLVH,seq_47463a208dc05f69,10.0,1.0,s^(-1),wildtype,BRENDA, +fold5_WT_idx013538,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,13538,2.3.1.82,Acinetobacter baumannii,sisomicin,O=C(O)[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,MRVLEEDLFPSTPGKVKIERAGAMNRQLHRCFASTSTMFLWALFLVAMTASYLSFQSFVDTSSKYFAASWGGLHWERQIRASAVPRRPPGSAAGAGMSVLVTGAAGFVGTHCSLALRRRGDGVVGVDNFNAYYDPSLKKARRALLASHGVFVVEGDINDGRLLAKLFDVVPFTHVLHLAAQAGVRYAMENPASYVHSNVAGLVTLLEACKDADPQPAIVWASSSSVYGLNDKVPFSERDRTDQPASLYAATKKAGEEITHTYNHIYGLSITGLRFFTVYGPWGRPDMAYFSFTRNILQGKPITVYRGKDHVDLARDFTYIDDIVKGCLASLETAGKSTGTGGKKRGPAPYRIFNLGNTSPVTVPNLVSILEKHLRVKAKKNVVEMPGNGDVPFTHANISLAREQLGYKPTTNLDVGLKKFVKWYLSYYGYTRGGSKNSRQ,seq_115f115d5e62e872,10.1,1.0043213737826426,s^(-1),wildtype,BRENDA, +fold5_WT_idx013620,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,13620,2.3.2.5,Mus musculus,l-gln-l-glu,OC1OC[C@H](O)[C@H](O)[C@H]1O,MTKLSFIEQGLRVLDIERQALFDIKQYVDDNFHQACQLMYDCSGRIIIIGMGKSGHIGHKIAATLASTGSPAFFVHPGEASHGDLGMITKNDVVMLISNSGETSEVLNIIPVLKRLGAKIISMTGNTQSTMATLANVHVCIKVEKEACSLGLAPTASTTATLAMGDAMAVALLEARGFTADDFALSHPGGSLGKRLLLTLKDVMHSGVNTPIITTSQTIKDALIEMTAKGLGMTAIVDDNQQLAGLFTDGDLRRILEQRVDIHTTSIDAVMTKSCTTATQDMLAAQALNIMEHKRINGLIIINEHNQPIGALNMQDLLKAGVL,seq_c37133e5f08d79e1,12.9,1.110589710299249,s^(-1),wildtype,BRENDA, +fold5_WT_idx013662,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,13662,2.3.3.16,Synechocystis sp.,oxaloacetate,O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,MSYQVKEVPTKPFDGQKPGTSGLRKRVKVFQQEHYTENFIQAIFDSIEPSGKTIVIGGDGRYFSPETVQTILKIGSANGVAKFIIGQDAILSTPAASNIIRKYKADGGILLTASHNPGGPNADFGIKYNMSNGGPAPEGVTNTIYEKTKTISTYRVIELAPIDLSKKGFFTYGPTNVEIIDSVSDYVQLLQSIFDFPLIKNFLQSHANDFKVLFDGMHGVTGPYGRAILVDALGLPASSVQNAVPLPDFGGGHPDPNLTYAHDLVARVEKENIQFGAASDGDGDRNMIYGKGAFVTPSDSVAIIADWAAEAIPYFKKGGVKGLARSMPTSAQIDYVAKKKGLECHVVPTGWKFFGNLMDAGRLSICGEESFGTGSDHIREKDGVWAVVAWLNILAYANQQTPNELVGIKELLSKHYAVYGRSFFSRYDYEEVSSEGAQKLVDALNQHIAAGSLAKTTHKSKSTGQEFSISGVSNFDYTDPIDHSVSKNQGQIISFADGSRVVFRLSGTGSQGATVRLYVERYVSADKGAAELNKDTQEGLKGLIEVALEISRLREFLDREKPTVIT,seq_f9e5cf0de3568843,0.15,-0.8239087409443188,s^(-1),wildtype,BRENDA, +fold5_WT_idx013674,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,13674,2.3.3.9,Mycobacterium tuberculosis,glyoxylate,O=P(O)(O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H]1O,MRVVLIVLDSVGIGEMPDAHLYGDEGSNTIVNTAKAVSGLHLPNMAKLGLGNLDDIPGVEPVKPAEGIYGKMMEKSPGKDTTTGHWEIAGVILKKPFDLFPEGFPKELIEEFERRTGRKVIGNKPASGTEIIKELGPIHEKTGALIVYTSADSVFQIAAKKEIVPLEELYRYCEIARELLNEMGYKVARVIARPFTGEWPNYVRTPERKDFSLEPEGKTLLDVLTENGIPVYGVGKIADIFAGRGVTENYKTKDNNDGIDKTISLMKEKNHDCLIFTNLVDFDTKYGHRNDPVSYAKALEEFDARLPEIMHNLNEDDVLFITADHGCDPTTPSTDHSREMVPLLGYGGRLKKDVYVGIRETFADLGQTIADIFGVPPLENGTSFKNLIWE,seq_57b7ba3f78976aef,185.0,2.2671717284030137,s^(-1),wildtype,BRENDA, +fold5_WT_idx013707,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,13707,2.4.1.133,Homo sapiens,udp-glucuronic acid,OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,MGVDPLWYKDAVIYQLHVRSFYDANDDGYGDFEGLRQKLPYLEALGVNTLWLMPFFQSPLRDDGYDISDYYQILPVHGSLEDFKRFLDEAHEMGLRVIVELVLNHTSIDHPWFQEARKPGSPMRDWYVWSDTPEKYKGVRVIFQDFETSNWTFDPVAGAYYWHRFYHHQPDLNWDNPEVEKAMQEVMFFWADLGVDGFRLDAIPYLYEREGTSCENLPETIAAVKRLRAALEKRYGPGKILLAEANMWPEETLPYFGEGDGVHMAYNFPLMPRIFMALRREDRRPIEAMLQETEGIPESAQWALFLRNHDELTLEKVTEEEREFLWEIYAPDPRFRINLGIRRRLMPLLGGDRRRYELLQALLLTLKGSPILYYGDEIGMGDNPFLGDRNGVRTPMQWYADRNAGFSRAPYHRLFLPPVSEGPYSYHFVNVEAQQDNPHSLLNFNRRLLALRKRYAQVFGQGTLTLLPVENRRILAYLRTYGEERLLVVANLSRYTQAFHLPLEAFQGLVPIELFSQNPFPPVTQPLYPMTLGPHGFTLFALALPETIRVSAPDWAEEVTPEMLPQVPMEEGLESLFVETMADERARAAFLKALVQWLGERSWLALKPQRGELYDALRFQKTSPLYLTLLQLEHHGRTLVFLPLAWDAEERESSGAFARTRPREGYLYELSQDAGFYALLLRRLKEGFQGRSLKAYYRGEHRGPVPEELTLLRPGLAAGDGVWLQLGLVQDGGLNRTLETLPRLDLPWILPPEGQLVWERGRERRVLALTGPLPEGKPQEAFALVQTLAAEGLARLRGQRLEEGGAGLLVEALRELESLARLLGVRLALLHQRLKQVEGEGEGVPLLGRGLGAFLEVSGELYLLALGPRGWGSPLEDLARMAYDLERAVELAWESLGEEEEGMSQAVGAFVVEALLGAYQDTVPEPLDLEAWPGVMASWAEVQLQREERSIRLRILRRWKERAR,seq_e0e3b03a7fe9651c,110.0,2.041392685158225,s^(-1),wildtype,BRENDA, +fold5_WT_idx013709,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,13709,2.4.1.136,Eucalyptus camaldulensis,gallate,OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,MGVDPLWYKDAVIYQLHVRSFYDANDDGYGDFEGLRQKLPYLEALGVNTLWLMPFFQSPLRDDGYDISDYYQILPVHGSLEDFKRFLDEAHEMGLRVIVELVLNHTSIDHPWFQEARKPGSPMRDWYVWSDTPEKYKGVRVIFQDFETSNWTFDPVAGAYYWHRFYHHQPDLNWDNPEVEKAMQEVMFFWADLGVDGFRLDAIPYLYEREGTSCENLPETIAAVKRLRAALEKRYGPGKILLAEANMWPEETLPYFGEGDGVHMAYNFPLMPRIFMALRREDRRPIEAMLQETEGIPESAQWALFLRNHDELTLEKVTEEEREFLWEIYAPDPRFRINLGIRRRLMPLLGGDRRRYELLQALLLTLKGSPILYYGDEIGMGDNPFLGDRNGVRTPMQWYADRNAGFSRAPYHRLFLPPVSEGPYSYHFVNVEAQQDNPHSLLNFNRRLLALRKRYAQVFGQGTLTLLPVENRRILAYLRTYGEERLLVVANLSRYTQAFHLPLEAFQGLVPIELFSQNPFPPVTQPLYPMTLGPHGFTLFALALPETIRVSAPDWAEEVTPEMLPQVPMEEGLESLFVETMADERARAAFLKALVQWLGERSWLALKPQRGELYDALRFQKTSPLYLTLLQLEHHGRTLVFLPLAWDAEERESSGAFARTRPREGYLYELSQDAGFYALLLRRLKEGFQGRSLKAYYRGEHRGPVPEELTLLRPGLAAGDGVWLQLGLVQDGGLNRTLETLPRLDLPWILPPEGQLVWERGRERRVLALTGPLPEGKPQEAFALVQTLAAEGLARLRGQRLEEGGAGLLVEALRELESLARLLGVRLALLHQRLKQVEGEGEGVPLLGRGLGAFLEVSGELYLLALGPRGWGSPLEDLARMAYDLERAVELAWESLGEEEEGMSQAVGAFVVEALLGAYQDTVPEPLDLEAWPGVMASWAEVQLQREERSIRLRILRRWKERAR,seq_e0e3b03a7fe9651c,147.0,2.167317334748176,s^(-1),wildtype,BRENDA, +fold5_WT_idx013778,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,13778,2.4.1.269,Rhodothermus marinus,d-glycerate,N[C@@H](Cc1ccc(O)cc1)C(=O)O,MGDAPSPEEKLHLITRNLQEVLGEEKLKEILKERELKVYWGTATTGKPHVAYFVPMSKIADFLKAGCEVTILFADLHAYLDNMKAPWELLELRTSYYENVIKAMLESIGVPLEKLKFIKGTDYQLSKEYTLDVYRLSSVVTQHDAKKAGAEVVKQVEHPLLSGLLYPGLQALDEEYLKVDAQFGGVDQRKIFTFAEKYLPALGYSKRVHLMNPMVPGLTGSKMSSSEEESKIDLLDRKEDVKKKLKKAFCEPGNVENNGVLSFIKHVLFPLKSEFVILRDEKWGGNKTYTVYLELEKDFAAEVVHPGDLKNSVEVALNKLLDPIREKFNTPALKKLASAAYPDPPKQKPTAKGPAKNSEPEEIIPSRLDIRVGKIVSVEKHPDADSLYVEKIDVGEAEPRTVVSGLVQFVPKEELQDRLVVVLCNLKPQKMRGVDSQGMLLCASIEGVSRQVEPLDPPEGSAPGERVFVKGYEKGQPDEELKPKKKVFEKLQADFRISEECIAQWKQTNFMTKLGCISCKSLKGGNIS,seq_f7987482f32a1c7d,12.5,1.0969100130080565,s^(-1),wildtype,BRENDA, +fold5_WT_idx014100,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,14100,2.4.2.8,Plasmodium falciparum,5-phospho-alpha-d-ribose 1-diphosphate,O=C([O-])CCC(=O)[O-],MNKGENMNLEMWVQNISATFPWYAQLLRDKQADLSRLESLPLITEELLTQHYYHAENSFPGEHHSYLTSGTTSGKRKRIFYSDNDQRIYLQQRMDIIRDFCGEGHTRACADLGTGHAAATAGEIFQAMGCDVELIDFTRPIEQHIEVLNRFKPDIFFTMPMILDSLIATGKLDFQPKRIILLGDVASLNWQNKVADYFHIQPAQVLDLFGSIEIGSIAFYNHAQKRYQFDSYVRPEVVPVQSLYPGAKYGGDGGILLLTSFAREYFPAVRFVTNDLIEGFAQENVGGRTVYTYQRCLGRFAGEFKHGEKINLSDISDALANNLPYHKYDLADHEGGLVIRIAAKSIPTEVIEAIKHDLLARNPDIAQMISSGLVGDIRIQCVDAQEITGNVSKRRY,seq_eca1c04dec5145d0,3.8,0.5797835966168101,s^(-1),wildtype,BRENDA, +fold5_WT_idx014149,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,14149,2.5.1.121,Streptomyces anulatus,"5,10-dihydrophenazine 1-carboxylate",N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MGKRMVVVGGVAGGASAAAKAKRENPELEVVVYEKSGWVSYGACGLPYVLSGEIPRLERLVARTPEEFRKQGVLVHTRHEVVDVDYELRTLTVHDHAEGRTFQDRFDHLVLATGARPSLPPIPGTEQEGVYTLRTMEDGERLLKALPQARRAAILGAGYIGLEAAEAFRKRGLQVTLLEAKDRPLPHWDPEVGALLKEELERHGVEVWTGVKVEAFRGMGRVEAVETSEGVVPADLVLLATGIRPNTELAQAMGVALGPTGAIATDERMRTNLEGVYAAGDVAESFHRVLKRPYWLPLGDVANKHGRTAGSVIAGREARFLGVVGTAIFKAFDLAVATTGLSLEGALKEGFWAKKVFIQSRDGAHYYPGSGPLWVELVYEEGTGRLLGGAVVARGHGALRIDVLAALLHREGSVEDLLALDLAYAPPFSPVWDPLLIAAQQAR,seq_c8986629b32ebfaf,1.1,0.04139268515822508,s^(-1),wildtype,BRENDA, +fold5_WT_idx014150,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,14150,2.5.1.122,Leptosphaeria maculans,l-tryptophan,COC1=C(OC)C(=O)C(CC=C(C)C)=C(C)C1=O,MLVKFRKCGQANIFRSISNVRKIYNVAKNNLKNNKDIERKEKIIILGSGWGGFNFLLNIDFKKYDVTLISPRNYFTFTPLLPCLCSGTLSVNVCTESIRNFLRKKNGYCGNYLQLECTDVFYEDKYINCIDIENNKVKLFYDYLIIAVGAKTNTFNINGVDKYAYFVKDIDDALKIRKKFLDILEKCTLPNISNEEKKKMLHVAVVGGGPTGVEVTAEFADFINKEVKINYKDIFNFISISIIEGGNNLLPTFTQNISDFTKENFHNLNINVLTNYYVIDVDKHSFHIQSSLNKNEKKKLSYGLLIWASGLAQTTLIQKFLKTIPVQANNAILKVDEKLRVIGIPSNNIYAIGDCKKIQPKLLHEHTNEIIKILTGNKLTSEALKLKQSELTKTFPQLSISKWDYEKNKKGEMTPQQFHDYLFEIDKNYKSPTPTAQNAKQEAYYLSNVFNNFIHTNQKFNIPSFIEKWKGSLAYIGNHQVVADLPYYELKGGRFSSTFWKVVYIQLLLSWKSRFHFFIDFIKTKWYGRPFIK,seq_64d6632bec2db094,664.0,2.8221680793680175,s^(-1),wildtype,BRENDA, +fold5_WT_idx014157,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,14157,2.5.1.135,Streptomyces hygroscopicus,validamine 7-phosphate,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,MVKDTYISSASKTPPMERTVRVTGMTCAMCVKSIETAVGSLEGVEEVRVNLATETAFIRFDEKRIDFETIKRVIEDLGYGVVDEQAAVSAEVEHLSRMKRKLYVAAFAGVLLLFLAHFISLPYEDFVQLLIALPAIFYSGSSIFKAAFSALRRRTLNMDVMYSMGVGAAFLASVLSTAGVLPREYSFYETSVLLLAFLLLGRTLEARAKSRTGEAIKKLVGLQAKTAVVIRDGKEIAVPVEEVAVGDIVIVRPGEKIPVDGVVVEGESYVDESMISGEPVPVLKSKGDEVFGATINNTGVLKIRATRVGGETLLAQIVKLVEDAMGSKPPIQRLADKVVAYFIPTVLLVAISAFIYWYFIAHAPLLFAFTTLIAVLVVACPCAFGLATPTALTVGMGKGAELGILIKNADALEVAEKVTAVIFDKTGTLTKGKPEVTDLVPLNGDERELLRLAAIAERRSEHPIAEAIVKKALEHGIELGEPEKVEVIAGEGVVADGILVGNKRLMEDFGVAVSNEVELALEKLEREAKTAVIVARNGRVEGIIAVSDTLKESAKPAVQELKRMGIKVGMITGDNWRSAEAISRELNLDLVIAEVLPHQKSEEVKKLQAKEVVAFVGDGINDAPALAQADLGIAVGSGSDVAVESGDIVLIRDDLRDVVAAIQLSRKTMSKIKQNIFWALIYNVILIPAAAGLLYPIFGVVFRPEFAGLAMAMSSVSVVANSLLLRNYVPPIRRGGDSVEKIVLELSGLSCHHCVARVKKALEEAGAKVEKVDLNEAVVAGNKEDVDKYIKAVEAAGYQAKLRS,seq_82fea28e76bd9f1a,5.9,0.7708520116421442,s^(-1),wildtype,BRENDA, +fold5_WT_idx014158,test,kcat,esmc,5,fold5_seqid_leq_99,fold5_seqid,leq_99,99,WT,14158,2.5.1.136,Aspergillus terreus,"2-methyl-1-(2,4,6-trihydroxyphenyl)propan-1-one",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MVKDTYISSASKTPPMERTVRVTGMTCAMCVKSIETAVGSLEGVEEVRVNLATETAFIRFDEKRIDFETIKRVIEDLGYGVVDEQAAVSAEVEHLSRMKRKLYVAAFAGVLLLFLAHFISLPYEDFVQLLIALPAIFYSGSSIFKAAFSALRRRTLNMDVMYSMGVGAAFLASVLSTAGVLPREYSFYETSVLLLAFLLLGRTLEARAKSRTGEAIKKLVGLQAKTAVVIRDGKEIAVPVEEVAVGDIVIVRPGEKIPVDGVVVEGESYVDESMISGEPVPVLKSKGDEVFGATINNTGVLKIRATRVGGETLLAQIVKLVEDAMGSKPPIQRLADKVVAYFIPTVLLVAISAFIYWYFIAHAPLLFAFTTLIAVLVVACPCAFGLATPTALTVGMGKGAELGILIKNADALEVAEKVTAVIFDKTGTLTKGKPEVTDLVPLNGDERELLRLAAIAERRSEHPIAEAIVKKALEHGIELGEPEKVEVIAGEGVVADGILVGNKRLMEDFGVAVSNEVELALEKLEREAKTAVIVARNGRVEGIIAVSDTLKESAKPAVQELKRMGIKVGMITGDNWRSAEAISRELNLDLVIAEVLPHQKSEEVKKLQAKEVVAFVGDGINDAPALAQADLGIAVGSGSDVAVESGDIVLIRDDLRDVVAAIQLSRKTMSKIKQNIFWALIYNVILIPAAAGLLYPIFGVVFRPEFAGLAMAMSSVSVVANSLLLRNYVPPIRRGGDSVEKIVLELSGLSCHHCVARVKKALEEAGAKVEKVDLNEAVVAGNKEDVDKYIKAVEAAGYQAKLRS,seq_82fea28e76bd9f1a,0.26,-0.585026652029182,s^(-1),wildtype,BRENDA, diff --git a/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold5_test/catpred_input.csv b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold5_test/catpred_input.csv new file mode 100644 index 00000000..f2d18e42 --- /dev/null +++ b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold5_test/catpred_input.csv @@ -0,0 +1,1057 @@ +pair_id,split,SMILES,sequence,pdbpath,substrate_name +fold5_MD_idx000006,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MANEVIKCKAAVAWEAGKPLSIEEIEVAPPKAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKISVTQGKGLMPDGTSRFTCKGKTILHYMGTSTFSEYTVVADISVAKIDPLAPLDKVCLLGCGISTGYGAAVNTAKLEPGSVCAVFGLGGVGLAVIMGCKVAGASRIIGVDINKDKFARAKEFGATECINPQDFSKPIQEVLIEMTDGGVDYSFECIGNVKVMRAALEACHKGWGVSVVVGVAASGEEIATRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTHNLSFDEINKAFELMHSGKSIRTVVKI,seq_f8de87081138077d,nad+ +fold5_MD_idx000007,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MANEVIKCKAAVAWEAGKPLSIEEIEVAPPKAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIKVTQGKGLMPDGTSRFTCKGKTILHYMGTSTFSEYTVVADISVAKIDPLAPLDKVCLLGCGISTGYGAAVNTAKLEPGSVCAVFGLGGVGLAVIMGCKVAGASRIIGVDINKDKFARAKEFGATECINPQDFSKPIQEVLIEMTDGGVDYSFECIGNVKVMRAALEACHKGWGVSVVVGVAASGEEIATRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTHNLSFDEINKAFELMHSGKSIRTVVKI,seq_a56e8d08f95ab01c,nad+ +fold5_WT_idx000015,test,CCCCCO,MANQVIRCKAAVAWEAGKPLSIEEIEVAPPQAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKPILHFMGTSTFSEYTVVADISVAKIDPSAPLDKVCLLGCGISTGYGAAVNTAKVEPGSTCAVFGLGGVGLAVIMGCKVAGASRIIGIDINKDKFAKAKEFGATECINPQDFSKSIQEVLIEMTDGGVDFSFECIGNVKVMRSALEAAHKGWGVSVVVGVAASGEEISTRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTGNLSFDQINKAFDLMHSGNSIRTVLKM,seq_5675a8c7dd47c1be,nad+ +fold5_WT_idx000018,test,CCCCO,MANQVIRCKAAVAWEAGKPLSIEEIEVAPPQAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKPILHFMGTSTFSEYTVVADISVAKIDPSAPLDKVCLLGCGISTGYGAAVNTAKVEPGSTCAVFGLGGVGLAVIMGCKVAGASRIIGIDINKDKFAKAKEFGATECINPQDFSKSIQEVLIEMTDGGVDFSFECIGNVKVMRSALEAAHKGWGVSVVVGVAASGEEISTRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTGNLSFDQINKAFDLMHSGNSIRTVLKM,seq_5675a8c7dd47c1be,nad+ +fold5_WT_idx000021,test,OC1CCCCC1,STAGKVIKCKAAVLWEANKPFSLEEVEVAPPKAHEVRIKIVATGICRSDDHVVTGALAMPFPVILGHEAAGVVESVGEKVTLLKPGDAVIPLFVPQCGECRSCLSTKGNLCIKNDLSSSPTGLMADGTTRFTCKGKAIHHFIGTSTFTEYTVVHETAAAKIDSAAPLEKVCLIGCGFSTGYGAVLQTAKVEPGSTCAVFGLGGVGLSVVMGCKAAGASRIIAIDINKDKFAKAKELGATECVNPKDFKKPIHEVLTEMTGKGVDYSFEVIGRIETMTEALASCHYNYGVSVIVGVPPAAQKISFDPMLIFSGRTWKGSVFGGWKSKDAVPKLVADYMKKKFVLDPLITHTLPFTKINEGFDLLRTGKSIRTVLVL,seq_14a74d1e435a49be,nad+ +fold5_MD_idx000034,test,OC1C(O)C(O)C(O)C(O)C1O,MSLRIGVIGTGAIGKEHINRITNKLSGAEIVAVTDVNQEAAQKVVEQYQLNATVYPNDDSLLADENVDAVLVTSWGPAHESSVLKAIKAQKYVFCEKPLATTAEGCMRIVEEEIKVGKRLVQVGFMRRYDSGYVQLKEALDNHVIGEPLMIHCAHRNPTVGDNYTTDMAVVDTLVAEIDVLHWLVNDDYESVQVIYPKKSKNALPHLKDPQIVVIETKGGIVINAEIYVNCKYGYDIQCEIVGEDGIIKLPEPSSISLRKEGRFSTDILMDWQRRFVAAYDVEIQDFIDSIQKKGEVSGPTAWDGYIAAVTTDACVKAQESGQKEKVELKEKPEFYQSFTTVQN,seq_9ed16626a55dec46,nad+ +fold5_MD_idx000040,test,O=Cc1cccnc1,MKLNFSGLRALVTGAGKGIGRDTVKALHASGAKVVAVDRTNSDLVSLAKECPGIEPVCVDLGDWDATEKALGGIGPVDLLVNNAALVIMQPFLEVTKEAFDRSFSVNLRSVFQVSQMVARDMINRGVPGSIVNVSSMVAHVTFPNLITYSSTKGAMTMLTKAMAMELGPHKIRVNSVNPTVVLTDMGKKVSADPEFARKLKERHPLRKFAEVEDVVNSILFLLSDRSASTSGGGILVDAGYLAS,seq_aa15327a72200da0,1-octanol +fold5_WT_idx000043,test,CC1=C(/C=C/C(C)=C\C=C\C(C)=C\CO)C(C)(C)CCC1,MGTQGKVIKCKAAIAWKTGSPLCIEEIEVSPPKACEVRIQVIATCVCPTDINATDPKKKALFPVVLGHECAGIVESVGPGVTNFKPGDKVIPFFAPQCKRCKLCLSPLTNLCGKLRNFKYPTIDQELMEDRTSRFTCKGRSIYHFMGVSSFSQYTVVSEANLARVDDEANLERVCLIGCGFSSGYGAAINTAKVTPSSTCAVFGLGCVGLSAIIGCKIAGASRIIAIDINGEKFPKAKALGATDCLNPRELDKPVQDVITELTAGGVDYSLDCAGTAQTLKAAVDCTVLGWGSCTVVGAKVDKMTIPTVDVILGRSINGTFFGGWKSVDSVPNLVSDYKNKKFDLDLLVTHALPFESINDAIDLMKEGKSIRTILTF,seq_aabafcf30cae4111,1-octanol +fold5_WT_idx000046,test,CC1=C(/C=C/C(C)=C/C=C\C(C)=C\CO)C(C)(C)CCC1,MSTAGKVIKCKAAVLWELHKPFTIEDIEVAPPKAHEVRIKMVATGVCRSDDHVVSGTLVTPLPAVLGHEGAGIVESVGEGVTCVKPGDKVIPLFSPQCGECRICKHPESNFCSRSDLLMPRGTLREGTSRFSCKGKQIHNFISTSTFSQYTVVDDIAVAKIDGASPLDKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVIIGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYSKPIQEVLQEMTDGGVDFSFEVIGRLDTMTSALLSCHAACGVSVVVGVPPNAQNLSMNPMLLLLGRTWKGAIFGGFKSKDSVPKLVADFMAKKFPLDPLITHVLPFEKINEAFDLLRSGKSIRTVLTF,seq_ec28de4ed34ea279,1-octanal +fold5_MD_idx000048,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MSSGIHVALVTGGNKGIGLAIVRDLCRLFSGDVVLTARDVTRGQAAVQQLQAEGLSPRFHQLDIDDLQSIRALRDFLRKEYGGLDVLVNNAGIAFKVADPTPFHIQAEVTMKTNFFGTRDVATELLPLIKPQGRVVNVSSIMSVRALKSCSPELQQKFRSETITEEELVGLMNKFVEDTKKGVHQKEGWPSSAYGVTKIGVTVLSRIHARKLSEQRKGDKILLNACCPGWVRTDMAGPKATKSPEEGAETPVYLALLPPDAEGPHGQFVSEKRVEQW,seq_6412200de50a51c8,nadh +fold5_MD_idx000050,test,Cc1cc(O)c2ccccc2c1O,MSSGIHVALVTGGNKGIGLAIVRDLCRLFSGDVVLTARDVTRGQAAVQQLQAEGLSPRFHQLDIDDLQSIRALRDFLRKEYGGLDVLVNNAGIAFKVADPTPFHIQAEVTMKTNFFGTRDVCTELLPLIKSQGRVVNVSSIMSVRALKSCSPELQQKFRSETITEEELVGLMNKFVEDTKKGVHQKEGWPSSAYGVTKIGVTVLSRIHARKLSEQRKGDKILLNACCPGWVRTDMAGPKATKSPEEGAETPVYLALLPPDAEGPHGQFVSEKRVEQW,seq_18be872810f1acdf,nadh +fold5_WT_idx000055,test,CC1=C(/C=C/C(C)=C/C=C\C(C)=C\C=O)C(C)(C)CCC1,MSTAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICHTDDHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQNLSINPMLLLTGRTWKGAVYGGFKSKEGIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTVLTF,seq_058451849e1e842e,benzyl alcohol +fold5_WT_idx000062,test,CCO,MSTAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICHTDDHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQNLSINPMLLLTGRTWKGAVYGGFKSKEGIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTVLTF,seq_058451849e1e842e,cyclohexanol +fold5_WT_idx000066,test,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1=O,MSTAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICHTDDHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQNLSINPMLLLTGRTWKGAVYGGFKSKEGIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTVLTF,seq_058451849e1e842e,ethanol +fold5_MD_idx000070,test,O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,MADYLISGGTSYVPDDGLTAQQLFNCGDGLTYNDFLILPGYIDFTADQVDLTSALTKKITLKTPLVSSPMDTVTEAGMAIAMALTGGIGFIHHNCTPEFQANEVRKVKKYEQGFITDPVVLSPKDRVRDVFEAKARHGFCGIPITDTGRMGSRLVGIISSRDIDFLKEEEHDCFLEEIMTKREDLVVAPAGITLKEANEILQRSKKGKLPIVNEDDELVAIIARTDLKKNRDYPLASKDAKKQLLCGAAIGTHEDDKYRLDLLAQAGVDVVVLDSSQGNSIFQINMIKYIKDKYPNLQVIGGNVVTAAQAKNLIDAGVDALRVGMGSGSICITQEVLACGRPQATAVYKVSEYARRFGVPVIADGGIQNVGHIAKALALGASTVMMGSLLAATTEAPGEYFFSDGIRLKKYRGMGSLDAMDKHLSSQNRYFSEADKIKVAQGVSGAVQDKGSIHKFVPYLIAGIQHSCQDIGAKSLTQVRAIMYSGELKFEKRTSSAQVEGGVHSLHSYEKRLF,seq_07b5e4b51d69bd9d,cyclohexanol +fold5_WT_idx000077,test,CCCO,MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAAGICRSDEHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRICKNPESNYCLKNDLGNPRGTLQDGTRRFTCSGKPIHHFVGVSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSINPMLLLTGRTWKGAIFGGFKSKESVPKLVADFMAKKFSLDALITNILPFEKINEGFDLLRSGKSIRTVLTF,seq_703fd8a9f0cc228b,ethanol +fold5_MD_idx000079,test,O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,MLRIAKEALTFDDVLLVPAHSTVLPNTADLSTQLTKTIRLNIPMLSAAMDTVTAARLAIALAQEGGIGFIHKNMSIERQAEEVRRVKKHESGVVTDPQTVLPTTTLREVKELTERNGFAGYPVVTEENELVGIITGRDVRFVTDLNQPVSVYMTPKERLVTVREGEAREVVLAKMHEKRVEKALVVDDEFHLIGMITVKDFQKAERKPNACKDEQGRLRVGAAVGAGAGNEERVDALVAAGVDVLLIDSSHGHSEGVLQRIRETRAKYPDLQIIGGNVATAAGARALAEAGCSAVKVGIGPGSICTTRIVTGVGVPQITAVADAVEALEGTGIPVIADGGIRFSGDIAKAIAAGASAVMVGSMLAGTEESPGEIELYQGRSYKSYRGMGSLGAMSKGSSDRYFQSDNAADKLVPEGIEGRVAYKGRLKEIIHQQMGGLRSCMGLTGCGTIDELRTKAEFVRISGAGIQESHVHDVTITKESPNYRLGS,seq_7c12012d9c4f7412,ethanol +fold5_WT_idx000079,test,CCCCCO,MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAAGICRSDEHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRICKNPESNYCLKNDLGNPRGTLQDGTRRFTCSGKPIHHFVGVSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSINPMLLLTGRTWKGAIFGGFKSKESVPKLVADFMAKKFSLDALITNILPFEKINEGFDLLRSGKSIRTVLTF,seq_703fd8a9f0cc228b,ethanol +fold5_WT_idx000080,test,CCCCCCO,MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAAGICRSDEHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRICKNPESNYCLKNDLGNPRGTLQDGTRRFTCSGKPIHHFVGVSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSINPMLLLTGRTWKGAIFGGFKSKESVPKLVADFMAKKFSLDALITNILPFEKINEGFDLLRSGKSIRTVLTF,seq_703fd8a9f0cc228b,ethanol +fold5_WT_idx000086,test,OCCO,MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAAGICRSDEHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRICKNPESNYCLKNDLGNPRGTLQDGTRRFTCSGKPIHHFVGVSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSINPMLLLTGRTWKGAIFGGFKSKESVPKLVADFMAKKFSLDALITNILPFEKINEGFDLLRSGKSIRTVLTF,seq_703fd8a9f0cc228b,nad+ +fold5_MD_idx000092,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MSASIPDIKLSSGHLMPSIGFGCWKLANATAGEQVYQAIKAGYRLFDGAEDYGNEKEVGDGVKRAIDEGLVKREEIFLTSKLWNNYHDPKNVETALNKTLADLKVDYVDLFLIHFPIAFKFVPIEEKYPPGFYCGDGNNFVYEDVPILETWKALEKLVAAGKIKSIGVSNFPGALLLDLLRGATIKPAVLQVEHHPYLQQPKLIEFAQKAGVTITAYSSFGPQSFVEMNQGRALNTPTLFAHDTIKAIAAKYNKTPAEVLLRWAAQRGIAVIPESNLPERLVQNRSFNTFDLTKEDFEEIAKLDIGLRFNDPWDWDNIPIFV,seq_2f38b8d08bb45285,1-hexanol +fold5_WT_idx000109,test,CCCCCCCCO,MAETAGKPITCRAAVAWEAKKPLVIETIEVAPPRAHEVRIKVLATGVCHTDAYTLDGFDSEGKFPVVLGHEGGGVVESVGEGVSGFKPGDHVIPLYVPQCKECKFCKSPKTNLCQKIRVTQGQGVMPDGSTRFTCKGQTVFHFMGTSTFSEYTVVADISLCKVTESAPLDKVCLLGCGISTGYGAALNTAKVESGSTVAVWGLGAVGLAVIMGAKVAGASRIIGVDINPDKAEIAKKFGMTEFVNPKDHDKPIQQVLVELTDGGLDFTFECIGNVHTMRAALESCHKGWGTSVIIGVAAAGQEISTRPFQLVTGRVWKGTAFGGWKSVDSVPKLVEEYQSGKIQVDEFISHNFPLDKINDSFHLMHAGESIRSVVHF,seq_78205500e9d6fef9,nad+ +fold5_MD_idx000110,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MDSISLRVALNDGNFIPVLGFGTTVPEKVAKDEVIKATKIAIDNGFRHFDSAYLYEVEEEVGQAIRSKIEDGTVKREDIFYTSKLWSTFHRPELVRTCLEKTLKSTQLDYVDLYIIHFPMALQPGDIFAPRDEHGKLLFETVDICDTWEAMEKCKDAGLAKSIGVSNFNCRQLERILNKPGLKYKPVCNQVECHLYLNQSKMLDYCKSKDIILVSYCTLGSSRDKTWVDQKSPVLLDDPVLCAIAKKYKQTPALVALRYQLQRGVVPLIRSFNAKRIKELTQVFEFQLASEDMKALDGLNRNFRYNNAKYFDDHPNHPFTDE,seq_01b18524cbc51ffd,nad+ +fold5_WT_idx000115,test,CC(C)CO,MDLTNKNVIFVAALGGIGLDTSRELVKRNLKNFVILDRVENPTALAELKAINPKVNITFHTYDVTVPVAESKKLLKKIFDQLKTVDILINGAGILDDHQIERTIAINFTGLVNTTTAILDFWDKRKGGPGGIIANICSVTGFNAIHQVPVYSASKAAVVSFTNSLAKLAPITGVTAYSINPGITRTPLVHTFNSWLDVEPRVAELLLSHPTQTSEQCGQNFVKAIEANKNGAIWKLDLGTLEAIEWTKHWDSHI,seq_1ea15d270fb7d9a7,nad+ +fold5_MD_idx000118,test,C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,MDSISLRVALNDGNFIPVLGFGTTVPEKVAKDEVIKATKIAIDNGFRHFDSAYLYEVEEEVGQAIRSKIEDGTVKREDIFYTSKLWSTFHRPELVRTCLEKTLKSTQLDYVDLYIIHFPMALQPGDIFFPRDEHGKLLFETVDICDTWEAMEKCKDAGLAKSIGVSNFNCRQLERILNKPGLKYKPVCNQVECHLYLNQSKMLDYCKSKDIILVSYATLGSSRDKTWVDQKSPVLLDDPVLCAIAKKYKQTPALVALRYQLQRGVVPLIRSFNAKRIKELTQVFEFQLASEDMKALDGLNRNFRYNNAKYFDDHPNHPFTDE,seq_d25c4854cd21247c,nad+ +fold5_MD_idx000132,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MAGRWNLEGCTALVTGGSRGIGYGIVEELASLGASVYTCSRNQKELNDCLTQWRSKGFKVEASVCDLSSRSERQELMNTVANHFHGKLNILVNNAGIVIHKEAKDYTVEDYSLIMSINFEAAYHLSVLAHPFLKASERGNVVFISSVSGALAVPYVAVYGATKGAMDQLTRCLAFEWAKDNIRVNGVGPGVIATSLVEMTIQDPEQKENLNKLIDRCALRRMGEPKELAAMVAFLCFPAASYVTGQIIYVDGGLMANCGF,seq_066fe26256d0bf0a,nad+ +fold5_WT_idx000134,test,CCO,MSTAGKVIKCKAAVLWEQKKPFSIEEVEVAPPKAHEVRIKMVAAGICRSDDHVVSGTLVAPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFIPQCGKCSVCKHPEGNLCLKNLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLVGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVAALSCCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGAIFGGFKSKDSVPKLVADFMAKKFALDPLITHVLPFEKINEGFDLLRSGKSIRTILTF,seq_b9b3bd0dd3445601,nad+ +fold5_WT_idx000157,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MLYANPNTESSPVGFRKKYDNFI,seq_0dc3eafd5449ed76,nad+ +fold5_MD_idx000164,test,CCCCCCCCO,MANEVIKCKAAVAWEAGKPLSIEEIEVAPPKAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIAVTQGKGLMPDGTSRFTCKGKTILHYMGTSTFSEYTVVADISVAKIDPLAPLDKVCLLGCGISTGYGAAVNTAKLEPGSVCAVFGLGGVGLAVIMGCKVAGASRIIGVDINKDKFARAKEFGATECINPQDFSKPIQEVLIEMTDGGVDYSFECIGNVKVMRAALEACHKGWGVSVVVGVAASGEEIATRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTHNLSFDEINKAFELMHSGKSIRTVVKI,seq_1af9b0ef0d73584e,nad+ +fold5_WT_idx000165,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAQVVAVSRTREDLDSLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVATLQPFLEVTKEACDTSFNVNFRAVVQVSQIVARGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTPMGRANWSDPHKAKVMLDRIPLGKFAEVENVVDTILFLLSNRSSMTTGSALPVDGGFLAT,seq_58e775d6beada24f,nad+ +fold5_MD_idx000172,test,O=C1CO[C@H](CO)[C@@H](O)[C@@H]1O,MNRWGLIGAGTIAREWVIGAIRATGGEVVSMMSTSAERGAAYATENGIGKSVTSVEELVGDPDVDAVYVSTTNELHREQTLAAIRAGKHVLCEKPLAMTLEDAREMVVAAREAGVVLGTNHHLRNAAAHRAMRDAIAEGRIGRPIAARVFHAVYLPPHLQGWRLERPEAGGGVILDITVHDADTLRFVLNDDPAEAVAISHSAGMGKEGVEDGVMGGVRFQSGVIAQFHDAFTTKFAETGFEVHGTEGSLIGRNVMTQKPVGTVTLRNAEGESQLPLDPANLYETALAAFHSAIEGHGQPSATGEDGVWSLATGLAVVKAAATGQAAEIETGL,seq_285287ee34352460,nad+ +fold5_WT_idx000196,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAHVVAVSRTQADLDSLVSECPGVETVCVDLADWEATEQALSSVGPVDLLVNNAAVALLQPFLEVTKEAFDMSFNVNLRAVIQVSQIVARGMIARGAPGAIVNVSSQASQRALANHSVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTSMGRTNWSDPHKAKVMLDRIPLGKFAEVENVVDAILFLLSHRSNMTTGSTLPVDGGFLVT,seq_effc248fbabec511,retinol +fold5_MD_idx000201,test,N[C@@H](CO)C(=O)O,MKQIAFIGLGHMGAPMATNLLKAGYLLNVFDLVQSAVDGLVAAGASAARSARDAVQGADVVISMLPASQHVEGLYLDDDGLLAHIAPGTLVLECSAIAPTSARKIHAAARERGLAMLDAPVSGGTAGAAAGTLTFMVGGDAEALEKARPLFEAMGRNIFHAGPDGAGQVAKVCNNQLLAVLMIGTAEAMALGVANGLEAKVLAEIMRRSSGGNWALEVYNPWPGVMENAPASRDYSGGFMAQLMAKDLGLAQEAAQASASSTPMGSLALSLYRLLLKQGYAERDFSVVQKLFDPTQGQ,seq_7d3caa044017b4b2,nad+ +fold5_MD_idx000202,test,N[C@@H](CO)C(=O)O,MKQIAFIGLGHMGAPMATNLLKAGYLLNVFDLVQSAVDGLVAAGASAARSARDAVQGADVVISMLPASQHVEGLYLDDDGLLAHIAPGTLVLECSTIAPTSARKIHAAARERGLAMLDAPVAGGTAGAAAGTLTFMVGGDAEALEKARPLFEAMGRNIFHAGPDGAGQVAKVCNNQLLAVLMIGTAEAMALGVANGLEAKVLAEIMRRSSGGNWALEVYNPWPGVMENAPASRDYSGGFMAQLMAKDLGLAQEAAQASASSTPMGSLALSLYRLLLKQGYAERDFSVVQKLFDPTQGQ,seq_434ec119eb354010,nad+ +fold5_WT_idx000203,test,O=C(CO)CO,MELFLAGRRVLVTGAGKGIGRGTVQALHATGARVVAVSRTQADLDSLVRECPGIEPVCVDLGDWEATERALGSVGPVDLLVNNAAVALLQPFLEVTKEAFDRSFEVNLRAVIQVSQIVARGLIARGVPGAIVNVSSQCSQRAVTNHSVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTSMGQATWSDPHKAKTMLNRIPLGKFAEVEHVVNAILFLLSDRSGMTTGSTLPVEGGFWAC,seq_09a3ef8dc8ddb065,nad+ +fold5_MD_idx000203,test,N[C@@H](CO)C(=O)O,MKQIAFIGLGHMGAPMATNLLKAGYLLNVFDLVQSAVDGLVAAGASAARSARDAVQGADVVISMLPASQHVEGLYLDDDGLLAHIAPGTLVLECSTIAPTSARKIHAAARERGLAMLDAPVSGGTAGAAAGTLTFMVGGDAEALEKARPLFEAMGRNIFHAGPDGAGQVAKVCNAQLLAVLMIGTAEAMALGVANGLEAKVLAEIMRRSSGGNWALEVYNPWPGVMENAPASRDYSGGFMAQLMAKDLGLAQEAAQASASSTPMGSLALSLYRLLLKQGYAERDFSVVQKLFDPTQGQ,seq_841460e3a47712eb,nad+ +fold5_MD_idx000209,test,[Mg+2],MLSRLRVVSTTCTLACRHLHIKEKGKPLMLNPRTNKGMAFTLQERQMLGLQGLLPPKIETQDIQALRFHRNLKKMTSPLEKYIYIMGIQERNEKLFYRILQKDIESLMPIVYTPTVGLACSQYGHIFRRPKGLFISISDRGHVRSIVDNWPENHVKAVVVTDGERILGLGDLGVYGMGIPVGKLCLYTACAGIRPDRCLPVCIDVGTDNIALLKDPFYMGLYQKRDRTQQYDDLIDEFMKAITDRYGRNTLIQFEDFGNHNAFRFLRKYREKYCTFNDDIQGTAAVALAGLLAAQKVISKPISEHKILFLGAGEAALGIANLIVMSMVENGLSEQEAQKKIWMFDKYGLLVKGRKAKIDSYQEPFTHSAPESIPDTFEDAVNILKPSTIIGVAGAGRLFTPDVIRAMASINERPVIFALSNPTAQAECTAEEAYTLTEGRCLFASGSPFGPVKLTDGRVFTPGQGNNVYIFPGVALAVILCNTRHISDSVFLEAAKALTSQLTDEELAQGRLYPPLANIQEVSINIAIKVTEYLYANKMAFRYPEPEDKAKYVKERTWRSEYDSLLPDVYEWPESASSPPVITE,seq_88bfd3f672eb22df,11-cis-retinol +fold5_WT_idx000211,test,O=C[C@H](O)[C@H](O)CO,MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVALLQPFLEVTKEACDTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT,seq_2c0bb0df4a8502ca,all-trans-retinal +fold5_WT_idx000214,test,O=C[C@H](O)[C@H](O)CO,MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT,seq_6365954640599005,all-trans-retinal +fold5_MD_idx000214,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MLSTRTAAVAASASPASPWKLGGRSEGGASCDGCRTYRNTLRRRAAPAKVRALPPRRVDAVAMVSNAETETEKEQEEAAAASEELPVMPWATSVASGYTLLRDPHHNKGLAFTEEERDGHYLRGLLPPAVLSQELQIKKFMNTLRQYQTPLQRYIAMMNLQETDERLFYKLLIDNVVELLPFVYTPTVGEACQKYGSIFGRPQGLYVSLKDKGKVLEVLRNWPHRNIQVICVTDGERILGLGDLGCQGMGIPVGKLALYTALGGVDPSVCLPITIDVGTNNEFLLNDEFYIGLRQKRATGEEYDELIEEFMSAVKQFYGEKVLIQFEDFANHNAFDLLEKYSKSHLVFNDDIQGTASVVLAGLLAALKMVGGTLAEQTYLFLGAGEGGTGIAELIALEISKQTNAPIEECRKKVWLVDSKGLIVDSRKGSLQPFKKPWAHEHEPLKTLYDAVQSIKPTVLIGTSGVGRTFTKEIIEAMSSFNERPIIFSLSNPTSHSECTAEQAYTWSQGRSIFASGSPFAPVEYEGKTFVPGQSNNAYIFPGLGLGLVISGAVRVHEDMLLAASKALADQATQDNFEKGSIFPPFTSIRKISAHIAAAVAGKAYELGLATRLPPPSDLVKYAENCMYTPVYRNYR,seq_271c3fccabf1f9e4,all-trans-retinal +fold5_WT_idx000217,test,O=C[C@@H](O)[C@H](O)CO,MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAQVVAVSRTREDLDSLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVATLQPFLEVTKEACDTSFNVNFRAVVQVSQIVARGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTPMGRANWSDPHKAKVMLDRIPLGKFAEVENVVDTILFLLSNRSSMTTGSALPVDGGFLAT,seq_58e775d6beada24f,9-cis-retinal +fold5_WT_idx000220,test,O=C[C@@H](O)[C@H](O)CO,MELFLAGRRVLVTGAGKGIGRGTVQALHATGARVVAVSRTQADLDSLVRECPGIEPVCVDLGDWEATERALGSVGPVDLLVNNAAVALLQPFLEVTKEAFDRSFEVNLRAVIQVSQIVARGLIARGVPGAIVNVSSQCSQRAVTNHSVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTSMGQATWSDPHKAKTMLNRIPLGKFAEVEHVVNAILFLLSDRSGMTTGSTLPVEGGFWAC,seq_09a3ef8dc8ddb065,9-cis-retinal +fold5_WT_idx000225,test,O=C[C@H](O)[C@@H](O)CO,MELFLAGRRVLVTGAGKGIGRGTVQALHATGARVVAVSRTQADLDSLVRECPGIEPVCVDLGDWEATERALGSVGPVDLLVNNAAVALLQPFLEVTKEAFDRSFEVNLRAVIQVSQIVARGLIARGVPGAIVNVSSQCSQRAVTNHSVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTSMGQATWSDPHKAKTMLNRIPLGKFAEVEHVVNAILFLLSDRSGMTTGSTLPVEGGFWAC,seq_09a3ef8dc8ddb065,nadh +fold5_MD_idx000226,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MKKGYEVLRDPHLNKGMAFTLEERQQLNIHGLLPPCFLGQDAQVYSILKNFERLTSDLDRYILLMSLQDRNEKLFYKVLTSDIERFMPIVYTPTVGLACQHYGLAFRRPRGLFITIHDRGHIATMLQSWPESVIKAIVVTDGERILGLGDLGCYGMGIPVGKLALYTACGGVKPHQCLPVMLDVGTDNETLLKDPLYIGLRHKRIRGQAYDDLLDEFMEAVTSRYGMNCLIQFEDFANANAFRLLHKYRNKYCTFNDDIQGTASVAVAGLLAALRITKNRLSDHTVLFQGAGEAALGIANLIVMAMQKEGVSKEEAIKRIWMVDSKGLIVKGRASLTPEKEHFAHEHCEMKNLEDIVKDIKPTVLIGVAAIGGAFTQQILQDMAAFNKRPIIFALSNPTSKAECTAEQLYKYTEGRGIFASGSPFDPVTLPSGQTLYPGQGNNSYVFPGVALGVISCGLKHIGNDVFLTTAEVIAQEVSEENLQEGRLYPPLVTIQQVSLKIAVRIAKEAYRNNTASTYPQPEDLEAFIRSQVYSTDYNCFVADSYTWPEEAMKVKL,seq_21200a5e131b163a,nadh +fold5_WT_idx000234,test,O=C(CO)[C@@H](O)[C@H](O)CO,MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT,seq_6365954640599005,ethanol +fold5_WT_idx000243,test,OC[C@@H](O)[C@H](O)CO,MELFLAGRRVLVTGAGKGIGRGTVQALHATGARVVAVSRTQADLDSLVRECPGIEPVCVDLGDWEATERALGSVGPVDLLVNNAAVALLQPFLEVTKEAFDRSFEVNLRAVIQVSQIVARGLIARGVPGAIVNVSSQCSQRAVTNHSVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTSMGQATWSDPHKAKTMLNRIPLGKFAEVEHVVNAILFLLSDRSGMTTGSTLPVEGGFWAC,seq_09a3ef8dc8ddb065,ethanol +fold5_MD_idx000244,test,O=C(O)CC(C(=O)O)C(O)C(=O)O,MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFCENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM,seq_86436b762f48776d,ethanol +fold5_WT_idx000250,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVALLQPFLEVTKEACDTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT,seq_2c0bb0df4a8502ca,ethanol +fold5_MD_idx000252,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGRHDYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL,seq_e943416bb67fcaec,ethanol +fold5_MD_idx000261,test,O=C(O)CC(C(=O)O)C(O)C(=O)O,MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGWHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL,seq_bfd0ed1c4498f8e1,ethanol +fold5_MD_idx000266,test,O=C(O)CCC(=O)C(=O)O,MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGNHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL,seq_65d49f5d21a540d5,ethanol +fold5_WT_idx000291,test,OC[C@@H](O)C(O)[C@H](O)CO,AKPAAENLSLVVHGPGDLRLENYPIPEPGPNEVLLKMHSVGICGSDVHYWQGRIGDFVVKKPMVLGHEASGTVVKVGSLVRHLQPGDRVAIQPGAPRQTDEFCKIGRYNLSPTIFFCATPPDDGNLCRFYKHNANFCYKLPDNVTFEEGALIEPLSVGIHACRRAGVTLGNKVLVCGAGPIGLVNLLAAKAMGAAQVVVTDLSASRLSKAKEVGADFILEISNESPEEIAKKVEGLLGSKPEVTIECTGVETSIQAGIYATHSGGTLVLVGLGSEMTSVPLVHAATREVDIKGVFRYCNTWPMAISMLASKSVNVKPLVTHRFPLEKALEAFETSKKGLGLKVMIKCDPSDQNP,seq_20a5d3a83b3e6d26,retinol +fold5_MD_idx000300,test,O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MQIGLVGLGRMGLNLALNMLDHGHEVIGYAITRATVDKAAAQGVKGTCSLEEMVGKLVAPRLVWLMIPAGKAVDEVIEQLVPSLAPGDIIVDGGNSHYRDTLRRYKFLKARGIRFADSGTSGGVEGARHGACCMVGAEDEVFAYLEPLFKDITVPGGYLHTGPPGSGHYVKMVHNGIEYGMMQAIGEGMEVLASAPFKLDLKEVARVWRHGSVIRGWLMDLMENALAKDNTLDGIKDIAYSSGEGLWTVEEALRLKVPAPVITAALVMRYRSEQEESFATKVVAALRHEFGGHDVARK,seq_ef9ef5d381bce3f3,4-oxoretinal +fold5_WT_idx000314,test,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,MAFMKKYLLPILGLFMAYYYYSANEEFRPEMLQGKKVIVTGASKGIGREMAYHLAKMGAHVVVTARSKETLQKVVSHCLELGAASAHYIAGTMEDMTFAEQFVAQAGKLMGGLDMLILNHITNTSLNLFHDDIHHVRKSMEVNFLSYVVLTVAALPMLKQSNGSIVVVSSLAGKVAYPMVAAYSASKFALDGFFSSIRKEYSVSRVNVSITLCVLGLIDTETAMKAVSGIVHMQAAPKEECALEIIKGGALRQEEVYYDSSLWTTLLIRNPCRKILEFLYSTSYNMDRFINK,seq_8da51f3ce9fa33da,ethanol +fold5_WT_idx000321,test,CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEATKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAVEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY,seq_66391f85e632a78f,nad+ +fold5_MD_idx000327,test,CC(=O)C(C)(O)C(=O)O,MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKEAIAEKDASWRKATENGFKVGTYEELIPQADLVINLTPDKQHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG,seq_69dda0d4760f9197,nad+ +fold5_MD_idx000331,test,CC(=O)C(C)(O)C(=O)O,MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALQKEAIAEKRASWRKATENGFKVGTYEELIPQADLVINLTPDKQHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG,seq_65ed7daa690a7724,nad+ +fold5_MD_idx000340,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MSQARPATVLGAMEMGRRMDVTSSSASVRAFLQRGHTEIDTAFMYANGQSETILGDLGLGLGRSGCKVKIATKAAPMFGKTLKPADVRFQLETSLKRLQCPRVDLFYLHFPDHGTPIEETLQACHQLHQEGKFVELGLSNYVSWEVAEICTLCKKNGWIMPTVYQGMYNAITRQVETELFPCLRHFGLRFYAFNPLAGGLLTGRYKYQDKDGKNPESRFFGNPFSQLYMDRYWKEEHFNGIALVEKALKTTYGPTAPSMISAAVRWMYHHSQLKGTQGDAVILGMSSLEQLEQNLALVEEGPLEPAVVDAFDQAWNLVAHECPNYFR,seq_4d9da5bf3b103c10,nad+ +fold5_MD_idx000346,test,Cc1ccc(O)c(N)c1,MSKTQEFRPLTLPPKLSLSDFNEFIQDIIRIVGSENVEVISSKDQIVDGSYMKPTHTHDPHHVMDQDYFLASAIVAPRNVADVQSIVGLANKFSFPLWPISIGRNSGYGGAAPRVSGSVVLDMGKNMNRVLEVNVEGAYCVVEPGVTYHDLHNYLEANNLRDKLWLDVPDLGGGSVLGNAVERGVGYTPYGDHWMMHSGMEVVLANGELLRTGMGALPDPKRPETMGLKPEDQPWSKIAHLFPYGFGPYIDGLFSQSNMGIVTKIGIWLMPNPRGYQSYLITLPKDGDLKQAVDIIRPLRLGMALQNVPTIRHILLDAAVLGDKRSYSSRTEPLSDEELDKIAKQLNLGRWNFYGALYGPEPIRRVLWETIKDAFSAIPGVKFYFPEDTPENSVLRVRDKTMQGIPTYDELKWIDWLPNGAHLFFSPIAKVSGEDAMMQYAVTKKRCQEAGLDFIGTFTVGMREMHHIVCIVFNKKDLIQKRKVQWLMRTLIDDCAANGWGGYRTHLAFMDQIMETYNWNNSSFLRFNEVLKNAVDPNGIIAPGKSGVWPSQYSHVTWKL,seq_b0f1fb8792894b03,nad+ +fold5_MD_idx000349,test,Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C,MSKTQEFRPLTLPPKLSLSDFNEFIQDIIRIVGSENVEVISSKDQIVDGSYMKPTHTHDPTHVMDQDYFLASAIVAPRNVADVQSIVGLANKFSFPLWPISIGRNSGYGGAAPRVSGSVVLDMGKNMNRVLEVNVEGAYCVVEPGVTYHDLHNYLEANNLRDKLWLDVPDLGGGSVLGNAVERGVGYTPYGDHWMMHSGMEVVLANGELLRTGMGALPDPKRPETMGLKPEDQPWSKIAHLFPYGFGPYIDGLFSQSNMGIVTKIGIWLMPNPRGYQSYLITLPKDGDLKQAVDIIRPLRLGMALQNVPTIRHILLDAAVLGDKRSYSSRTEPLSDEELDKIAKQLNLGRWNFYGALYGPEPIRRVLWETIKDAFSAIPGVKFYFPEDTPENSVLRVRDKTMQGIPTYDELKWIDWLPNGAHLFFSPIAKVSGEDAMMQYAVTKKRCQEAGLDFIGTFTVGMREMHHIVCIVFNKKDLIQKRKVQWLMRTLIDDCAANGWGEYRTHLAFMDQIMETYNWNNSSFLRFNEVLKNAVDPNGIIAPGKSGVWPSQYSHVTWKL,seq_b25ef0b762095460,nad+ +fold5_WT_idx000350,test,OC1OC[C@H](O)[C@H](O)[C@H]1O,MASGNPYTLKWGIMATGGIAETFCKDLLCNPAIRGADDVRHEIVAVASSSSSKRAEEFLQRIDGAFDAKTYGSYPELVADPNVDIVYVATPHSHHFQNTMLALEAGKNVLCEKAFTVTAAQARKLVETAKAKKLFLMEAVWTRYFPLSIKIRELIAAGEIGTVFRTIADLSINANSEQGQALKFADSHRMVNPDLAGGATLDLGVYPLTWVFQTLYHLQPEEDKEAPTVVASSNKYTTGADENTAIICSFPRHNSIGIASTTMRADTDPEKDTIPAVRIQGSKGEIQVFFPTYRPLKYKVVKTNGEAQTVDCPIPGDPARKGSGHGMFWEADECARCLRDGKLESATLPWKESIVIMETMEEALRQGGVTYPELITTDVYDPKSPLNTGNQ,seq_bcf97a5afbe8176c,nad+ +fold5_WT_idx000351,test,CC(C)=CCC/C(C)=C/CO,MAKSPETEHPVKALGWAATDNSGTFSPFNFSRRATGERDVQFRVLYCGVCHSDLHMVKNEWGVTHYPIVPGHEIVGIVTEVGSKVEKVKIGDKVGVGVLVGSCRQCDQCSNDLENYCYKQILTYGAPYLDGTIARGGYSDIMVADEHFIIRWPENFPLDAGAPLLCAGITTYSPLKYFGLDKPGLRVGVNGLGGLGHVAVKFAKAFGTKVTVISTSLSKKEEAMQHLGVDEFVVSTDPQQMQAAVGTLDGIIDTVSAPHPIVPLLSLLKPHGKLIVVGLPDKPLQLPVFPLIQGRRTIAGSGIGGLKETQEMIDFAAKNNIVADVEVIPIDYINTAMDRLLKSDVKYRFVIDVEKSLKPQ,seq_ca0172fc923b8fef,nad+ +fold5_WT_idx000353,test,OC/C=C/c1ccccc1,MAKSPETEHPVKALGWAATDNSGTFSPFNFSRRATGERDVQFRVLYCGVCHSDLHMVKNEWGVTHYPIVPGHEIVGIVTEVGSKVEKVKIGDKVGVGVLVGSCRQCDQCSNDLENYCYKQILTYGAPYLDGTIARGGYSDIMVADEHFIIRWPENFPLDAGAPLLCAGITTYSPLKYFGLDKPGLRVGVNGLGGLGHVAVKFAKAFGTKVTVISTSLSKKEEAMQHLGVDEFVVSTDPQQMQAAVGTLDGIIDTVSAPHPIVPLLSLLKPHGKLIVVGLPDKPLQLPVFPLIQGRRTIAGSGIGGLKETQEMIDFAAKNNIVADVEVIPIDYINTAMDRLLKSDVKYRFVIDVEKSLKPQ,seq_ca0172fc923b8fef,nad+ +fold5_MD_idx000360,test,CC(C)CC(O)C(=O)O,MSQNLFNVEDYRKLRQKRLPKMVYDYLEGGAEDEYGVKHNRDVFQQWRFKPKRLVDVSRRSLQAEVLGKRQSMPLLIGPTALNGALWPKGDLALARAATKAGIPFVLSTASNMSIEDLARQCDGDLWFQLYVIHREIAQGMVLKALHTGYTTLVLTTDVAVNGYRERDLHNRFKIPMSYSAKVVLDGCLHPRWSLDFVRHGMPQLANFVSSQTSSLEMQAALMSRQMDASFNWEALRWLRDLWPHKLLVKGLLSAEDADRCIAEGADGVILSNHGGRQLDCAISPMEVLAQSVAKTGKPVLIDSGFRRGSDIVKALALGAEAVLLGRATLYGLAARGETGVDEVLTLLKADIDRTLAQIGCPDITSLSPDYLQNEGVTNTAPVDHLIGKGTHA,seq_2f2e29fe057fb1cd,1-hexanol +fold5_MD_idx000363,test,CCCC(O)C(=O)[O-],MSQNLFNVEDYRKLRQKRLPKMVYDYLEGGAEDEYGVKHNRDVFQQWRFKPKRLVDVSRRSLQAEVLGKRQSMPLLIGPTALNGALWPKGDLALARAATKAGIPFVLSTASNMSIEDLARQCDGDLWFQLYVIHREIAQGMVLKALHTGYTTLVLTTDVAVNGYRERDLHNRFKIPMSYSAKVVLDGCLHPRWSLDFVRHGMPQLANFVSSQTSSLEMQAALMSRQMDASFNWEALRWLRDLWPHKLLVKGLLSAEDADRCIAEGADGVILSNHGGRQLDCAISPMEVLAQSVAKTGKPVLIDSGFRRGSDIVKALALGAEAVLLGRATLYGLAARGETGVDEVLTLLKADIDRTLAQIGCPDITSLSPDYLQNEGVTNTAPVDHLIGKGTHA,seq_2f2e29fe057fb1cd,cyclohexanol +fold5_MD_idx000365,test,CNC(=N)N.Cl,MSQNLFNVEDYRKLRQKRLPKMVYDYLEGGAEDEYGVKHNRDVFQQWRFKPKRLVDVSRRSLQAEVLGKRQSMPLLIGPTGLNGALWPKGDLALARAATKAGIPFVLSTASNMSIEDLARQCDGDLWFQLYVIHREIAQGMVLKALHTGYTTLVLTTDVAVNGYKERDLHNRFKIPMSYSAKVVLDGCLHPRWSLDFVRHGMPQLANFVSSQTSSLEMQAALMSRQMDASFNWEALRWLRDLWPHKLLVKGLLSAEDADRCIAEGADGVILSNHGGGQLDCAISPMEVLAQSVAKTGKPVLIDSGFRRGSDIVKALALGAEAVLLGRATLYGLAARGETGVDEVLTLLKADIDRTLAQIGCPDITSLSPDYLQNEGVTNTAPVDHLIGKGTHA,seq_fb0f1b0d4edc96ad,cyclohexanol +fold5_MD_idx000373,test,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVALLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDPHK,seq_678a2a676e3b7eb9,methanol +fold5_MD_idx000392,test,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFKVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDPHK,seq_ab15023fbe09f425,glycol +fold5_MD_idx000397,test,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVFDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDPHK,seq_9aa4740428246a98,glycol +fold5_MD_idx000399,test,COc1cccc(OC)c1O,MGALDRRGFNRRVLLGGAAVATSLSLAPEARSDAGPAQAAPGGEVRRIKLYAERLADGQMGYGLEKGRATIPGPLIELNEGDTLHIEFENTMDVRASLHVHGLDYEVSSDGTTLNKSDVEPGGTRTYTWRTHAPGRRSDGTWRAGSAGYWHYHDHVVGTEHGTGGIRKGLYGPVIVRRKGDVLPDATHTIVFNDMLINNRPAHSGPNFEATVGDRVEFVMITHGEYYHTFHMHGHRWADNRTGMLTGPDDPSQVVDNKIVGPADSFGFQVIAGEGVGAGAWMYHCHVQSHSDLGMVGLFLVKKTDGTIPGYEPHEHSGQRAEHHH,seq_c9f19486525062ab,glycol +fold5_WT_idx000401,test,O=CC(O)CO,MAASCVLLHTGQKMPLIGLGTWKSEPGQVKAAVKYALSVGYRHIDCAAIYGNEPEIGEALKEDVGPGKAVPREELFVTSKLWNTKHHPEDVEPALRKTLADLQLEYLDLYLMHWPYAFERGDNPFPKNADGTICYDSTHYKETWKALEALVAKGLVQALGLSNFNSRQIDDILSVASVRPAVLQVECHPYLAQNELIAHCQARGLEVTAYSPLGSSDRAWRDPDEPVLLEEPVVLALAEKYGRSPAQILLRWQVQRKVICIPKSITPSRILQNIKVFDFTFSPEEMKQLNALNKNWRYIVPMLTVDGKRVPRDAGHPLYPFNDPY,seq_316225cb796f0a01,glycol +fold5_WT_idx000404,test,C[C@@H](O)C=O,MAASCVLLHTGQKMPLIGLGTWKSEPGQVKAAVKYALSVGYRHIDCAAIYGNEPEIGEALKEDVGPGKAVPREELFVTSKLWNTKHHPEDVEPALRKTLADLQLEYLDLYLMHWPYAFERGDNPFPKNADGTICYDSTHYKETWKALEALVAKGLVQALGLSNFNSRQIDDILSVASVRPAVLQVECHPYLAQNELIAHCQARGLEVTAYSPLGSSDRAWRDPDEPVLLEEPVVLALAEKYGRSPAQILLRWQVQRKVICIPKSITPSRILQNIKVFDFTFSPEEMKQLNALNKNWRYIVPMLTVDGKRVPRDAGHPLYPFNDPY,seq_316225cb796f0a01,glycol +fold5_MD_idx000419,test,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MDRRGFNRRVLLGGAAAATSLSIAPEVAGAAPAAKGITARTAPAGGEVRHLKMYAEKLADGQMGYGFEKGKASVPGPLIEVNEGDTLHIEFTNTMDVRASLHVHGLDYEISSDGTAMNKSDVEPGGTRTYTWRTHKPGRRDDGTWRPGSAGYWHYHDHVVGTEHGTGGIRNGLYGPVIVRRKGDVLPDATHTIVFNDMTINNRKPHTGPDFEATVGDRVEIVMITHGEYYHTFHMHGHRWADNRTGILTGPDDPSRVIDNKITGPADSFGFQIIAGEGVGAGAWMYHCHVQSHSDMGFVGLFLVKKPDGTIPGYEPHEHGGATAKSGESGEPTGGAAAHEHEH,seq_69173afe852ea468,16-hydroxyhexadecanoic acid +fold5_WT_idx000432,test,O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,MADYLISGGTSYVPDDGLTAQQLFNCGDGLTYNDFLILPGYIDFTADQVDLTSALTKKITLKTPLVSSPMDTVTEAGMAIAMALTGGIGFIHHNCTPEFQANEVRKVKKYEQGFITDPVVLSPKDRVRDVFEAKARHGFCGIPITDTGRMGSRLVGIISSRDIDFLKEEEHDCFLEEIMTKREDLVVAPAGITLKEANEILQRSKKGKLPIVNEDDELVAIIARTDLKKNRDYPLASKDAKKQLLCGAAIGTHEDDKYRLDLLAQAGVDVVVLDSSQGNSIFQINMIKYIKDKYPNLQVIGGNVVTAAQAKNLIDAGVDALRVGMGSGSICITQEVLACGRPQATAVYKVSEYARRFGVPVIADGGIQNVGHIAKALALGASTVMMGSLLAATTEAPGEYFFSDGIRLKKYRGMGSLDAMDKHLSSQNRYFSEADKIKVAQGVSGAVQDKGSIHKFVPYLIAGIQHSCQDIGAKSLTQVRAMMYSGELKFEKRTSSAQVEGGVHSLHSYEKRLF,seq_a863f007184482d6,16-hydroxyhexadecanoic acid +fold5_MD_idx000436,test,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MGALDRRGFNRRVLLGGAAVATSLSLAPEARSDAGPAQAAPGGEVRRIKLYAERLADGQMGYGLEKGRATIPGPLIELNEGDTLHIEFENTMDVRASLHVHGLDYEVSSDGTTLNKSDVEPGGTRTYTWRTHAPGRRSDGTWRAGSAGYWHYHDHVVGTEHGTGGIRKGLYGPVIVRRKGDVLPDATHTIVFNDALINNRPAHSGPNFEATVGDRVEFVMITHGEYYHTFHMHGHRWADNRTGMLTGPDDPSQVVDNKIVGPADSFGFQVIAGEGVGAGAWMYHCHNQSHSDGGLVGLFLVKKTDGTIPGYEPHEHSGQRAEHHH,seq_1d9ac6f158f34be1,benzyl alcohol +fold5_WT_idx000440,test,CC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MGTKNIGKGLTFEDILLVPNYSEVLPREVSLETKLTKNVSLKIPLISSAMDTVTEHLMAVGMARLGGIGIIHKNMDMESQVNEVLKVKNWISNLEKNESTPDQNLDKESTDGKDTKSNNNIDAYSNENLDNKGRLRVGAAIGVNEIERAKLLVEAGVDVIVLDSAHGHSLNIIRTLKEIKSKMNIDVIVGNVVTEEATKELIENGADGIKVGIGPGSICTTRIVAGVGVPQITAIEKCSSVASKFGIPIIADGGIRYSGDIGKALAVGASSVMIGSILAGTEESPGEKELIGDTVYKYYRGMGSVGAMKSGSGDRYFQEKRPENKMVPEGIEGRVKYKGEMEGVVYQLVGGLRSCMGYLGSASIEELWKKSSYVEITTSGLRESHVHDVEIVKEVMNYSK,seq_c26bb005b85cb7d1,benzyl alcohol +fold5_WT_idx000442,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MPNKITKEALTFDDVSLIPRKSSVLPSEVSLKTQLTKNISLNIPFLSSAMDTVTESQMAIAIAKEGGIGIIHKNMSIEAQRKEIEKVKTYKFQKTINTNGDTNEQKPEIFTAKQHLEKSDAYKNAEHKEDFPNACKDLNNKLRVGAAVSIDIDTIERVEELVKAHVDILVIDSAHGHSTRIIELIKKIKTKYPNLDLIAGNIVTKEAALDLISVGADCLKVGIGPGSICTTRIVAGVGVPQITAICDVYEACNNTNICIIADGGIRFSGDVVKAIAAGADSVMIGNLFAGTKESPSEEIIYNGKKFKSYVGMGSISAMKRGSKSRYFQLENNEPKKLVPEGIEGMVPYSGKLKDILTQLKGGLMSGMGYLGAATISDLKINSKFVKISHSSLKESHPHDVFSIT,seq_d7bc794e5ba5658a,benzyl alcohol +fold5_MD_idx000443,test,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MDRRGFNRRVLLGGVAATTSLSIAPEAVSAPESAGTAAAAGAAPAGGEVRRVTMYAERLAGGQMGYGLEKGKASIPGPLIELNEGDTLHVEFENTMDVPVSLHVHGLDYEISSDGTKQNKSHVEPGGTRTYTWRTHEPGRRADGTWRAGSAGYWHYHDHVVGTEHGTGGARNGLYGPVIVRRKGDVLPDATHTIVFNDMTINNRPAHTGPNFEATVGDRVEIVMITHGEYYHTFHMHGHRWADNRTGMLTGPDDPSQVIDNKICGPADSFGFQIIAGEGVGAGAWMYHCHVQSHSDMGMVGLFLVKKPDGTIPGYDPQEHAH,seq_9e097820c465482c,benzyl alcohol +fold5_MD_idx000447,test,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MNLEKFVDELPIPEVAEPVKKNPRQTYYEIAMEEVFLKVHSDLPPTKLWTYNGGLPGPTIKANRNEKVKVKWMNKLPLKHFLPVDHTIHAGHHDEPEVKTVVHLHGGVTPASSDGYPEAWFSRDFEATGPFFEREVYEYPNHQQACTLWYHDHAMALTRLNVYAGLAGFYLISDAFEKSLELPKDEYDIPLMIMDRTFQEDGALFYPSRPNNTPEDSDLPDPSIVPFFCGETILVNGKVWPYLEVEPRKYRFRILNASNTRTYELHLDNDATILQIGSDGGFLPRPVHHQSFSIAPAERFDVIIDFSAYENQTIVLKNKAGCGQEVNPETDANIMQFKVTRPLKGRAAKTLRPIFKPLPPLRPSRADNERTLTLTGTQDKYGRPILLLDNQFWNDPVTENPRLGSVEVWNIVNPTRGTHPIHLHLVQFRVIDRRPFDTDIYASTGEIVYTGPNEAPPLHEQGYKDTIQAHAGEVIRIIARFVPYSGRYVWHCHILEHEDYDMMRPMDIIQ,seq_afc133c8af31e8fd,benzyl alcohol +fold5_MD_idx000448,test,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MNLEKFVDELPIPEVAEPVKKNPRQTYYEIAMEEVFLKVHSDLPPTKLWTYNGGLPGPTIKANRNEKVKVKWMNKLPLKHFLPVDHTIHAGHHDEPEVKTVVHLHGGVTPASSDGYPEAWFSRDFEATGPFFEREVYEYPNHQQACTLWYHDHAMALTRLNVYAGLAGFYLISDAFEKSLELPKDEYDIPLMIMDRTFQEDGALFYPSRPNNTPEDSDLPDPSIVPFFCGETILVNGKVWPYLEVEPRKYRFRILNASNTRTYELHLDNDATILQIGSDGGFLPRPVHHQSFSIAPAERFDVIIDFSAYENQTIVLKNKAGCGQEVNPETDANIMQFKVTRPLKGRAAKTLRPIFKPLPPLRPSRADNERTLTLTGTQDKYGRPILLLDNQFWNDPVTENPRLGSVEVWNIVNPDRGTHPIHLHLVQFRVIDRRPFDTDIYASTGEIVYTGPNEAPPLHEQGYKDTIQAHAGEVIRIIARFVPYSGRYVWHCHILEHEDYDMMRPMDIIQ,seq_831c35cbf1a41ca6,benzyl alcohol +fold5_WT_idx000449,test,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2O,MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY,seq_59b0effc886193ca,benzyl alcohol +fold5_MD_idx000450,test,Nc1c(N=Nc2ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc2)c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3)c([O-])c12.[Na+].[Na+].[Na+].[Na+],MNLEKFVDELPIPEVAEPVKKNPRQTYYEIAMEEVFLKVHSDLPPTKLWTYNGGLPGPTIKANRNEKVKVKWMNKLPLKHFLPVDHTIHAGHHDEPEVKTVVHLHGGVTPASSDGYPEAWFSRDFEATGPFFEREVYEYPNHQQACTLWYHDHAMALTRLNVYAGLAGFYLISDAFEKSLELPKDEYDIPLMIMDRTFQEDGALFYPSRPNNTPEDSDLPDPSIVPFFCGETILVNGKVWPYLEVEPRKYRFRILNASNTRTYELHLDNDATILQIGSDGGFLPRPVHHQSFSIAPAERFDVIIDFSAYENQTIVLKNKAGCGQEVNPETDANIMQFKVTRPLKGRAAKTLRPIFKPLPPLRPSRADNERTLTLTGTQDKYGRPILLLDNQFWNDPVTENPRLGSVEVWNIVNPDRGTHPIHLHLVQFRVIDRRPFDTDIYQSTGEIVYTGPNEAPPLHEQGYKDTIQAHAGEVIRIIARFVPYSGRYVWHCHILEHEDYDMMRPMDIIQ,seq_c279150ae61a3308,benzyl alcohol +fold5_WT_idx000454,test,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY,seq_59b0effc886193ca,glycol +fold5_WT_idx000456,test,C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)CC[C@@H]12,MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY,seq_59b0effc886193ca,glycol +fold5_MD_idx000465,test,[Br-],MGSVTPIPLPKIDEPEEYNTNYILFWNHVGLELNRVTHTVGGPLTGPPLSARALGMLHLAIHDAYFSICPPTDFTTFLSPDTENAAYRLPSPNGANDARQAVAGAALKMLSSLYMKPVEQPNPNPGANISDNAYAQLGLVLDRSVLEAPGGVDRESASFMFGEDVADVFFALLNDPRGASQEGYHPTPGRYKFDDEPTHPVVLIPVDPNNPNGPKMPFRQYHAPFYGKTTKRFATQSEHFLADPPGLRSNADETAEYDDAVRVAIAMGGAQALNSTKRSPWQTAQGLYWAYDGSNLIGTPPRFYNQIVRRIAVTYKKEEDLANSEVNNADFARLFALVDVACTDAGIFSWKEKWEFEFWRPLSGVRDDGRPDHGDPFWLTLGAPATNTNDIPFKPPFPAYPAGHATFGGAVFQMVRRYYNGRVGTWKDDEPDNIAIDMMISEELNGVNRDLRQPYDPTAPIEDQPGIVRTRIVRHFDSAWELMFENAISRIFLGVHWRFDAAAARDILIPTTTKDVYAVDNNGATVFQNVEDIRYTTRGTREDPEGLFPIGGVPLGIEIADEIFNNGLKPTPPEIQPMPQETPVQKPVGQQPVKGMWEEEQAPVVKEAP,seq_d50179cbe1bed299,ethanol +fold5_WT_idx000468,test,O=C1C(=O)c2ccccc2-c2ccccc21,MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY,seq_59b0effc886193ca,ethanol +fold5_WT_idx000477,test,OC1OC[C@@H](O)[C@H](O)[C@H]1O,MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF,seq_e2e2d86ad934a8ff,ethanol +fold5_WT_idx000478,test,OC1OC[C@@H](O)[C@H](O)[C@@H]1O,MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF,seq_e2e2d86ad934a8ff,ethanol +fold5_MD_idx000488,test,O=C(O)CCc1cccc([O-])c1O,MHAYLHCLSHSPLVGYVDPAQEVLDEVNGVIASARERIAAFSPELVVLFAPDHYNGFFYDVMPPFCLGVGATAIGDFGSAAGELPVPVELAEACAHAVMKSGIDLAVSYCMQVDHGFAQPLEFLLGGLDKVPVLPVFINGVATPLPGFQRTRMLGEAIGRFTSTLNKRVLFLGSGGLSHQAPVPELAKADAHMRDRLLGSGKDLPASERELRQQRVISAAEKFVEDQRTLHPLNPIWDNQFMTLLEQGRIQELDAVSNEELSAIAGKSTHEIKTWVAAFAAISAFGNWRSEGRYYRPIPEWIAGFGSLSARTEN,seq_803c9b46510fd6bf,1-octanol +fold5_WT_idx000490,test,O=CC(=O)c1ccccc1,MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF,seq_e2e2d86ad934a8ff,1-octanol +fold5_WT_idx000508,test,Cc1ccc(C=O)cc1,MSASIPDIKLSSGHLMPSIGFGCWKLANATAGEQVYQAIKAGYRLFDGAEDYGNEKEVGDGVKRAIDEGLVKREEIFLTSKLWNNYHDPKNVETALNKTLADLKVDYVDLFLIHFPIAFKFVPIEEKYPPGFYCGDGNNFVYEDVPILETWKALEKLVAAGKIKSIGVSNFPGALLLDLLRGATIKPAVLQVEHHPYLQQPKLIEFAQKAGVTITAYSSFGPQSFVEMNQGRALNTPTLFAHDTIKAIAAKYNKTPAEVLLRWAAQRGIAVIPKSNLPERLVQNRSFNTFDLTKEDFEEIAKLDIGLRFNDPWDWDNIPIFV,seq_d1e3ee6879960a65,1-hexanol +fold5_MD_idx000508,test,O=C(O)C(=O)Cc1c[nH]c2ccccc12,MYDHFNSPSIDILYDYGPFLKKCEMTGGIGSYSAGTPTPRVAIVGAGISGLVAATELLRAGVKDVVLYESRDRIGGRVWSQVFDQTRPRYIAEMGAMKFPPSATGLFHYLKKFGISTSTTFPDPGVVDTELHYRGKRYHWPAGKKPPELFRRVYEGWQSLLSEGYLLEGGSLVAPLDITAMLKSGRLEEAAIAWQGWLNVFRDCSFYNAIVCIFTGRHPPGGDRWARPEDFELFGSLGIGSGGFLPVFQAGFTEILRMVINGYQSDQRLIPDGISSLAARLADQSFDGKALRDRVCFSRVGRISREAEKIIIQTEAGEQRVFDRVIVTSSNRAMQMIHCLTDSESFLSRDVARAVRETHLTGSSKLFILTRTKFWIKNKLPTTIQSDGLVRGVYCLDYQPDEPEGHGVVLLSYTWEDDAQKMLAMPDKKTRCQVLVDDLAAIHPTFASYLLPVDGDYERYVLHHDWLTDPHSAGAFKLNYPGEDVYSQRLFFQPMTANSPNKDTGLYLAGCSCSFAGGWIEGAVQTALNSACAVLRSTGGQLSKGNPLDCINASYRY,seq_39d7bdd34d33b492,1-hexanol +fold5_WT_idx000510,test,O=Cc1ccc(Br)cc1,MSASIPDIKLSSGHLMPSIGFGCWKLANATAGEQVYQAIKAGYRLFDGAEDYGNEKEVGDGVKRAIDEGLVKREEIFLTSKLWNNYHDPKNVETALNKTLADLKVDYVDLFLIHFPIAFKFVPIEEKYPPGFYCGDGNNFVYEDVPILETWKALEKLVAAGKIKSIGVSNFPGALLLDLLRGATIKPAVLQVEHHPYLQQPKLIEFAQKAGVTITAYSSFGPQSFVEMNQGRALNTPTLFAHDTIKAIAAKYNKTPAEVLLRWAAQRGIAVIPKSNLPERLVQNRSFNTFDLTKEDFEEIAKLDIGLRFNDPWDWDNIPIFV,seq_d1e3ee6879960a65,isobutanol +fold5_WT_idx000512,test,O=Cc1cccc(Br)c1,MSASIPDIKLSSGHLMPSIGFGCWKLANATAGEQVYQAIKAGYRLFDGAEDYGNEKEVGDGVKRAIDEGLVKREEIFLTSKLWNNYHDPKNVETALNKTLADLKVDYVDLFLIHFPIAFKFVPIEEKYPPGFYCGDGNNFVYEDVPILETWKALEKLVAAGKIKSIGVSNFPGALLLDLLRGATIKPAVLQVEHHPYLQQPKLIEFAQKAGVTITAYSSFGPQSFVEMNQGRALNTPTLFAHDTIKAIAAKYNKTPAEVLLRWAAQRGIAVIPKSNLPERLVQNRSFNTFDLTKEDFEEIAKLDIGLRFNDPWDWDNIPIFV,seq_d1e3ee6879960a65,r-(-)-2-butanol +fold5_WT_idx000513,test,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,AHNIVLYTGAKMPILGLGTWKSPPGKVTEAVKVAIDLGYRHIDCAHVYQNENEVGLALQAKLQEKVVKREDLFIVSKLWCTYHDKDLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKDFFPLDEDGNVIPSEKDFVDTWTAMEELVDEGLVKAIGVSNFNHLQVEKILNKPGLKYKPAVNQIECHPYLTQEKLIQYCNSKGIVVTAYSPLGSPDRPWAKPEDPSILEDPRIKAIADKYNKTTAQVLIRFPIQRNLIVIPKSVTPERIAENFQVFDFELDKEDMNTLLSYNRDWRACALVSCASHRDYPFHEEF,seq_ea5e5aaba9c152dd,(s)-(+)-2-butanol +fold5_MD_idx000514,test,NCCS(=O)(=O)O,MSERLSITPLGPYIGAQISGADLTRPLSDNQFEQLYHAVLRHQVVFLRDQAITPQQQRALAQRFGELHIHPVYPHAEGVDEIIVLDTHNDNPPDNDNWHTDVTFIETPPAGAILAAKELPSTGGDTLWTSGIAAYEALSVPFRQLLSGLRAEHDFRKAFPEYKYRKTEEEHQRWREAVAKNPPLLHPVVRTHPVSGKQALFVNEGFTTRIVDVSEKESEALLSFLFAHITKPEFQVRWRWQPNDIAIWDNRVTQHYANADYLPQRRIMHRATILGDKPFYRAG,seq_ebb9d44427204c28,cis-4-methylcyclohexanol +fold5_MD_idx000521,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MGKKVAIIGAGVSGLASIRSCLEEGLEPTCFEKSNDIGGLWKFSDHAEEGRASIYKSVFSNSSKEMMCFPDFPFPDDFPNFMHNSKIQEYIIAFAKEKNLLKYIQFKTFVSSVNKHPDFATTGQWDVTTERDGKKESAVFDAVMVCSGHHVYPNLPKESFPGLNHFKGKCFHSRDYKEPGVFNGKRVLVVGLGNSGCDIATELSRTAEQVMISSRSGSWVMSRVWDNGYPWDMLLVTRFGTFLKNNLPTAISDWLYVKQMNARFKHENYGLMPLNGVLRKEPVFNDELPASILCGIVSVKPNVKEFTGTSAIFEDGTIFEGIDCVIFATGYSFAYPFLDESIIKSRNNEIILFKGVFPPLLEKSTIAVIGFVQSLGAAIPTVDLQSRWAAQVIKGTCTLPSMEDMMNDINEKMEKKRKWFGKSETIQTDYIVYMDELSSFIGAKPNIPWLFLTDPKLAMEVYFGPCSPYQFRLVGPGQWPGARNAILTQWDRSLKPMQTRVVGRLQKPCFFFHWLKLFAIPILLIAVFLVLT,seq_eb1be1458c42cb5e,amp +fold5_MD_idx000527,test,CN(C)C,MGKKVAIIGAGVSGLASIRSCLEDGLEPTCFEKSNDIGGLWKFSDHAEEGRASIYKSVFSNSSKEMMCFPDFPFPDDFPNFMHNSKIQEYIIAFAKEKNLLKYIQFKTFVSSVNKHPDFATTGQWDVTTERDGKKESAVFDAVMVCSGHHVYPNLPKESFPGLNHFKGKCFHSRDYKEPGVFNGKRVLVVGLGNSGCDIATELSRTAEQVMISSRSGSWVMSRVWDNGYPWDMLLVTRFGTFLKNNLPTAISDWLYVKQMNARFKHENYGLMPLNGVLRKEPVFNDELPASILCGIVSVKPNVKEFTETSAIFEDGTIFEGIDCVIFATGYSFAYPFLDESIIKSRNNEIILFKGVFPPLLEKSTIAVIGFVQSLGAAIPTVDLQSRWAAQVIKGTCTLPSMEDMMNDINEKMEKKRKWFGKSETIQTDYIVYMDELSSFIGAKPNIPWLFLTDPKLAMEVYFGPCSPYQFRLVGPGQWPGARNAILTQWDRSLKPMQTRVVGRLQKPCFFFHWLKLFAIPILLIAVFLVLT,seq_6e36727dcae10b10,amp +fold5_WT_idx000535,test,C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAHVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY,seq_d446e9e7dd34dcb0,acetaldehyde +fold5_MD_idx000546,test,c1ccc2[nH]ccc2c1,MLASGMLLVALLVCLTVMVLMSVWQQRKSKGKLPPGPTPLPFIGNYLQLNTEQMYNSLMKISERYGPVFTIHLGPRRVVVLCGHDAVREALVDQAEEFSGRGEQATFDWVFKGYGVVFSNGERAKQLRRFSIATLRDFGMGKRGIEERIQEEAGFLIDALRGTGGANIDPTFFLSRTVSNVISSIVFGDRFDYKDKEFLSLLRMMLGIFQFTSTSTGQLYEMFSSVMKHLPGPQQQAFQCLQGLEDFIAKKVEHNQRTLDPNSPRDFIDSFLIRMQEEEKNPNTEFYLKNLVMTTLQLFVGGTETVSTTLRYGFLLLMKHPEVEAKVHEEIDRVIGKNRQPKFEDRAKMPYMEAVIHEIQRFGDVIPMSLARRVKKDTKFRDFFLPKGTEVYPMLGSVLRDPSFFSNPQDFNPQHFLNEKGQFKKSDAFVPFSIGKRNCFGEGLARMELFLFFTTVMQNFRLKSSQSPKDIDVSPKHVGFATIPRNYTMSFLPR,seq_d0b4572c295f6c3c,1-pentanol +fold5_WT_idx000549,test,O=C([O-])C(=O)[C@@H](O)[C@H](O)[C@H](O)CO,MKPSVILYKALPDDLLQRLQEHFTVHQVANLSPQTVEQNAAIFAEAEGLLGSNENVNAALLEKMPKLRATSTISVGYDNFDVDALTARKILLMHTPTVLTETVADTLMALVLSTARRVVEVAERVKAGEWTASIGPDWYGTDVHHKTLGIVGMGRIGMALAQRAHFGFNMPILYNARRHHKEAEERFNARYCDLDTLLQESDFVCLILPLTDETHHLFGAEQFAKMKSSAIFINAGRGPVVDENALIAALQKGEIHAAGLDVFEQEPLSVDSPLLSMANVVAVPHIGSATHETRYGMAACAVDNLIDALQGKVEKNCVNPHVAD,seq_faf1d72315934efb,nadp+ +fold5_MD_idx000549,test,c1ccc2[nH]ccc2c1,MLASGMLLVALLVCLTVMVLMSVWQQRKSKGKLPPGPTPLPFIGNYLQLNTEQMYNSLMKISERYGPVFTIHLGPRRVVVLCGHDAVREALVDQAEEFSGRGEQATFDWVFKGYGVVFSNGERAKQLRRFSIATLRDFGVGKRGIEERIQEEAGFLIDALRGTGGANIDPTFFLSRTVSNVISSIVFGDRFDYKDKEFLSLLRMMLGIFQFTSTSTGQLYEMFSSVMKHLPGPQQQAFQLLQGLEDFIAKKVEHNQRTLDPNSPRDFIDSFLIRMQEEEKNPNTEFYLKNLVMTTLQLFVGGTETVSTTLRYGFLLLMKHPEVEAKVHEEIDRVIGKNRQPKFEDRAKMPYMEAVIHEIQRFGDVIPMSLARRVKKDTKFRDFFLPKGTEVYPMLGSVLRDPSFFSNPQDFNPQHFLNEKGQFKKSDAFVPFSIGKRNCFGEGLARMELFLFFTTVMQNFRLKSSQSPKDIDVSPKHVGFATIPRNYTMSFLPR,seq_dc294344761842c9,nadp+ +fold5_WT_idx000557,test,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O,MVKICCIGAGYVGGPTMAVIALKCPSVEVAVVDISVPRINAWNSDQLPIYEPGLDDVVKQCRGKNLFFSTDVEKHVREADIVFVSVNTPTKTRGLGAGKAADLTYWESAARMIADVSVSDKIVVEKSTVPVKTAEAIEKILTHNSKGIKFQILSNPEFLAEGTAIEDLFMPDRVLIGGRETTEGFAAVKALKDIYAQWVPEERILTTNLWSAELSKLAANAFLAQRISSVNAMSALCEATGANVSEVSYAVGKDSRIGPKFLNSSVGFGGSCFQKDILNLVYICECNGLPEVAEYWKQVIKINDYQKTRFVNRIVSSMFNTVSNKKIAVLGFAFKKDTGDTRETPAIDVCKGLLGDKARLSIYDPQVTEEQIQRDLTMNKFDWDHPLHLQPMSPTTVKQVSVAWDAYTATKDAHGICILTEWDEFKKLDFQRIFENMQKPAFVFDGRNVVDADKLREIGFIVYSIGKPLDQWLKDMPALA,seq_3a6f8aea71671224,"5beta-cholane-3alpha,7alpha,12alpha,24-tetrol" +fold5_WT_idx000560,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSSRQPFVRLNDGHCIPALGFGTYKPIEVPKSKSLEAANLAIGVGYRHIDTAYAYQIEEEIGQAIQSNIKAGIVKREDMFITTKLWCTCFQPELVRPSLEKSLKKLQLEHVDLFIMHYPVPMKAGDNDFPLDEQGKLLLDTVDFCATWEALEKCKDAGLVKSIGVSNFNHRQLERILNKPGLKYKPVCNQVECHVYNNQSKLLDYCKSKDIVLVAFGALGTQRYKEWVDQDSPVLLNDPVLCGVAKKNKRSPALIALRYLVQRGVVPLAQSFYESEMKENLQVFEFQLSPEDMKILDGLNKNFRYLPAQFFADHPEYPFSEEY,seq_9f55202f735dc6bb,geraniol +fold5_MD_idx000568,test,CCOc1ccc(N=C(C)O)cc1,MLASGLLLVTLLACLTVMVLMSVWRQRKSRGKLPPGPTPLPFIGNYLQLNTEQMYNSLMKISERYGPVFTIHLGPRRVVVLCGHDAVKEALVDQAEEFSGRGEQATFDWLFKGYGVAFSNGERAKQLRRFSIATLRGFGVGKRGIEERIQEEAGFLIDALRGTHGANIDPTFFLSRTVSNVISSIVFGDRFDYEDKEFLSLLRMMLGSFQFTATSTGQLYEMFSSVMKHLPGPQQQAFKELQGLEDFIAKKVEHNQRTLDPNSPRDFIDSFLIRMQEEEKNPNTEFYLKNLVMTTLNLFFAGTETVSTTLRYGFLLLMKHPEVEAKVHEEIDRVIGKNRQPKFEDRAKMPYTEAVIHEIQRFGDMLPMGLARRVNKDTKFRDFFLPKGTEVFPMLGSVLRDPRFFSNPRDFNPQHFLDKKGQFKKSDAFVPFSIGKRYCFGEGLARMELFLFFTTIMQNFRFKSPQSPKDIDVSPKHVGFATIPRNYTMSFLPR,seq_8ee092dcb2f80a44,nadph +fold5_MD_idx000569,test,Cc1cnc2ccc3c([nH]c(=N)n3C)c2n1,MALSQSVPFSATELLLASAIFCLVFWVLKGLRPRVPKGLKSPPEPWGWPLLGHVLTLGKNPHLALSRMSQRYGDVLQIRIGSTPVLVLSRLDTIRQALVRQGDDFKGRPDLYTSTLITDGQSLTFSTDSGPVWAARRRLAQNALNTFSIASDPASSSSCYLEEHVSKEAKALISRLQELMAGPGHFDPYNQVVVSVANVIGAMCFGQHFPESSDEMLSLVKNTHEFVETASSGNPLDFFPILRYLPNPALQRFKAFNQRFLWFLQKTVQEHYQDFDKNSVRDITGALFKHSKKGPRASGNLIPQEKIVNLVNDIFGAGFDTVTTAISWSLMYLVTKPEIQRKIQKELDTVIGRERRPRLSDRPQLPYLEAFILETFRHSSFLPFTIPHSTTRDTTLNGFYIPKKCYVFVNQWQVNHDPELWEDPSEFRPERFLTADGTAINKPLSEKMMLFGMGKRRCIGEVLAKWEIFLFLAILLQQLEFSVPPGVKVDLTPIYGLTMKHARCEHVQARLRFSIN,seq_a443cbb327ac48ae,nadph +fold5_WT_idx000569,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MYTSFHRIDLPRTIVVGGGVLDKAGGYVSGVAQRGSYVLVVSGPTVSSKYFERLRASLEAEGLTVGLKIIRDATVETAEEVAREALESRIEVVAGLGGGKSIDVAKYASKRAGSVFVSIPTVASHDGITSPFSSLKGFDKPISRPAKAPEAIIIDVDVIAEAPRRYNIAGFGDLIGKYTAVLDWRLAHKLRLEYYGEYAASLALLSAKHVSQYAEEIALGTREGYRVLLEALVSSGVSMCIAGSTRPASGSEHLFAHALHIVARNKPLHGEAVGVGTIMMAYLHGKNWRRIRGLLKTVGAPTNAKELGVEDDEVVEALTIAARIRPERYTILGEKGLTREAAEALARKTGVI,seq_ae4deaaeac48de3a,nadph +fold5_WT_idx000576,test,CC(=O)C(=O)[O-],MAPKAKIVLVGSGMIGGVMATLIVQKNLGDVVLFDIVKNMPHGKALDTSHTNVMAYSNCKVSGSNTYDDLAGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKKNCPNAFIIVVTNPVDVMVQLLHQHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNAHIVGAHGNKMVLLKRYITVGGIPLQEFINNKLISDAELEAIFDRTVNTALEIVNLHASPYVAPAAAIIEMAESYLKDLKKVLICSTLLEGQYGHSDIFGGTPVVLGANGVEQVIELQLNSEEKAKFDEAIAETKRMKALA,seq_dee04a943621a3e6,xylitol +fold5_MD_idx000587,test,N[C@@H](Cc1ccccc1)C(=O)O,MAAVVLENGVLSRKLSDFGQETSYIEDNSNQNGAISLIFSLKEEVGALAKVLRLFEENDINLTHIESRPSRLNKDEYEFFTYLDKRTKPVLGSIIKSLRNDIGATVHELSRDKEKNVPWFPRTIQELDRFANQILSYGAELDADHPGFKDPVYRARRKQFADIAYNYRHGQPIPRVEYTEEEKQTWGTVFRTLKALYKTHACYEHNHIFPLLEKYCGFREDNIPQLEDVSQFLQTCTGFRLRPVAGLLSSRDFLGGLAFRVFHCTQYIRHGSKPMYTPEPDICHELLGHVPLFSDRSFAQFSQEIGLASLGAPDEYIEKLATIYWFTVEFGLCKEGDSIKAYGAGLLSSFGELQYCLSDKPKLLPLELEKTACQEYSDTEFQPLYYVAESFSDAKEKVRTFAATIPRPFSVRYDPYTQRVEVLDNTQQLKILADSINSEVGILCNALQKIKS,seq_2493a6ea77d9a84c,"2,3-hexanedione" +fold5_WT_idx000589,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,VLVGSGMIGGVMATLIVQKNLGDVVMFDVVKNMPQGKALDTSHSNVMAYSNCKVTGSNSYDDLKGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNLCPNAFIIVVTNPVDVMVQLLFEHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNALIVGAHGNKMVLLKRYITVGGIPLQEFINNKKITDEEVEGIFDRTVNTALEIVNLLASPYVAPAAAIIEMAESYLKDIKKVLVCSTLLEGQYGHSNIFGGTPLVIGGTGVEQVIELQLNAEEKTKFDEAV,seq_2a8cf2231821c4a6,"2,3-hexanedione" +fold5_WT_idx000592,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MAPKAKIVLVGSGMIGGVMATLIVQKNLGDVVLFDIVKNMPHGKALDTSHTNVMAYSNCKVSGSNTYDDLAGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKKNCPNAFIIVVTNPVDVMVQLLHQHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNAHIVGAHGNKMVLLKRYITVGGIPLQEFINNKLISDAELEAIFDRTVNTALEIVNLHASPYVAPAAAIIEMAESYLKDLKKVLICSTLLEGQYGHSDIFGGTPVVLGANGVEQVIELQLNSEEKAKFDEAIAETKRMKALA,seq_dee04a943621a3e6,"3,4-hexanedione" +fold5_WT_idx000597,test,CC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,LLVYDNLLLNDKNEMNKDSSYDKKTNALDNYKNDSTIDMEKK,seq_f198e87d5c12ad5c,propioin +fold5_WT_idx000601,test,CC(=O)C(=O)[O-],MKNNGGARVVVIGAGFVGASYVFALMNQGIADEIVLIDANESKAIGDAMDFNHGKVFAPKPVDIWHGDYDDCRDADLVVICAGANQKPGETRLDLVDKNIAIFRSIVESVMASGFQGLFLVATNPVDILTYATWKFSGLPHERVIGSGTILDTARFRFLLGEYFSVAPQNVHAYIIGEHGDTELPVWSQAYIGVMPIRKLVESKGEEAQKDLERIFVNVRDAAYQIIEKKGATYYGIAMGLARVTRAILHNENAILTVSAYLDGLYGERDVYIGVPAVINRNGIREVIEIELNDDEKNRFHHSAATLKSVLARAFTR,seq_887bac72978c3dab,acetoin +fold5_WT_idx000603,test,O=C([O-])C(=O)CO,MKNNGGARVVVIGAGFVGASYVFALMNQGIADEIVLIDANESKAIGDAMDFNHGKVFAPKPVDIWHGDYDDCRDADLVVICAGANQKPGETRLDLVDKNIAIFRSIVESVMASGFQGLFLVATNPVDILTYATWKFSGLPHERVIGSGTILDTARFRFLLGEYFSVAPQNVHAYIIGEHGDTELPVWSQAYIGVMPIRKLVESKGEEAQKDLERIFVNVRDAAYQIIEKKGATYYGIAMGLARVTRAILHNENAILTVSAYLDGLYGERDVYIGVPAVINRNGIREVIEIELNDDEKNRFHHSAATLKSVLARAFTR,seq_887bac72978c3dab,acetoin +fold5_MD_idx000627,test,CCCCCC(/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)OO,MSRQSISLRFPLLLLLLSPSPVFSADPGAPAPVNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPEIWTWLRTTLRPSPSFIHFLLTHGRWLWDFVNATFIRDTLMRLVLTVRSNLIPSPPTYNIAHDYISWESFSNVSYYTRILPSVPRDCPTPMDTKGKKQLPDAEFLSRRFLLRRKFIPDPQSTNLMFAFFAVHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDNLERQYQLRLFKDGKLKYQMLNGEVYPPSVEEAPVLMHYPRGIPPQSQMAVGQEVFGLLPGLMLYATIWLREHNRVCDLLKAEHPTWGDEQLFQTARLILIGETIKIVIEEYVQQLSGYFLQLKFDPELLFGAQFQYRNRIAMEFNQLYHWHPLMPDSFRVGPQDYSYEQFLFNTSMLVDYGVEALVDAFSRQPAGRIGGGRNIDHHILHVAVDVIKESRVLRLQPFNEYRKRFGMKPYTSFQELTGEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEMGAPFSLKGLLGNPICSPEYWKASTFGGEVGFNLVKTATLKKLVCLNTKTCPYVSFHVPDPRQEDRPGVERPPTEL,seq_683488572d888cf0,l-erythrulose +fold5_WT_idx000628,test,CCC(=O)C(=O)O,MATLKDQLIYNLLKEEQTPQNKITVVGVGAVGMACAISILMKDLADELALVDVIEDKLKGEMMDLQHGSLFLRTPKIVSGKDYNVTANSKLVIITAGARQQEGESRLNLVQRNVNIFKFIIPNVVKYSPNCKLLIVSNPVDILTYVAWKISGFPKNRVIGSGCNLDSARFRYLMGERLGVHPLSCHGWVLGEHGDSSVPVWSGMNVAGVSLKTLHPDLGTDKDKEQWKEVHKQVVESAYEVIKLKGYTSWAIGLSVADLAESIMKNLRRVHPVSTMIKGLYGIKDDVFLSVPCILGQNGISDLVKVTLTSEEEARLKKSADTLWGIQKELQF,seq_669ab694024b3c6f,l-erythrulose +fold5_WT_idx000633,test,O=C(O)C(=O)Cc1ccccc1,MKIFAYGIRDDEKPSLEEWKAANPEIEVDYTQELLTPETAKLAEGSDSAVVYQQLDYTRETLTALANVGVTNLSLRNVGTDNIDFDAAREFNFNISNVPVYSPNAIAEHSMLQLSRLLRRTKALDAKIAKRDLRWAPTTGREMRMQTVGVIGTGHIGRVAINILKGFGAKVIAYDKYPNAELQAEGLYVDTLDELYAQADAISLYVPGVPENHHLINADAIAKMKDGVVIMNAARGNLMDIDAIIDGLNSGKISDFGMDVYENEVACSMKIGLVKNSPDAKIADLIARENVMITPHTAFYTTKAVLEMVHQSFDAAVAFAKGEKPAIAVEY,seq_1aa5e315b8e74970,d-erythrose +fold5_MD_idx000641,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSVGKPLPHDSARAHVTGQARYLDDLPCPANTLHLAFGLSTEASAAITGLDLEPVRESPGVIAVFTAADLPHDNDASPAPSPEPVLATGEVHFVGQPIFLVAATSHRAARIAARKARITYAPRPAILTLDQALAADSRFEGGPVIWARGDVETALAGAAHLAEGCFEIGGQEHFYLEGQAALALPAEGGVVIHCSSQHPSEIQHKVAHALGLAFHDVRVEMRRMGGGFGGKASQGNHLAIACAVAARATGRPCKMRYDRDDDMVITGKRHDFRIRYRIGADASGKLLGADFVHLARCGWSADLSLPVCDRAMLHADGSYFVPALRIESHRLRTNTQSNTAFRGFGGPQGALGMERAIEHLARGMGRDPAELRALNFYDPPERGGLSAPPSPPEPIATKKTQTTHYGQEVADCVLGELVTRLQKSANFTTRRAEIAAWNSTNRTLARGIALSPVKFGISFTLTHLNQAGALVQIYTDGSVALNHGGTEMGQGLHAKMVQVAAAVLGIDPVQVRITATDTSKVPNTSATAASSGADMNGMAVKDACETLRGRLAGFVAAREGCAARDVIFDAGQVQASGKSWRFAEIVAAAYMARISLSATGFYATPKLSWDRLRGQGRPFLYFAYGAAITEVVIDRLTGENRILRTDILHDAGASLNPALDIGQIEGAYVQGAGWLTTEELVWDHCGRLMTHAPSTYKIPAFSDRPRIFNVALWDQPNREETIFRSKAVGEPPFLLGISAFLALHDACAACGPHWPDLQAPATPEAVLAAVRGAEGRA,seq_3e0cb9d363dd6077,d-threose +fold5_MD_idx000650,test,CCCCCCCC=O,MATTNGAVENGQPDGKPPALPRPIRNLEVKFTKIFINNDWHESKSGRKFATYNPSTLEKICEVEEGDKPDVDKAVEAAQAAFQRGSPWRRLDALSRGQLLHQLADLVERDRAILATLETMDTGKPFLHAFFVDLEGCIKTFRYFAGWADKIQGRTIPTDDNVVCFTRHEPIGVCGAITPWNFPLLMLAWKLAPALCCGNTVVLKPAEQTPLTALYLASLIKEVGFPPGVVNIVPGFGPTVGAAISSHPQINKIAFTGSTEVGKLVREAASRSNLKRVTLELGGKNPCIVCADADLDLAVECAHQGVFFNQGQCCTAASRVFVEEQVYGEFVRRSVEFAKKRPVGDPFDAKTEQGPQIDQKQFDKILELIESGKKEGAKLECGGSAMEDRGLFIKPTVFSDVTDNMRIAKEEIFGPVQPILKFKNLEEVIKRANSTDYGLTAAVFTKNLDKALKLAAALESGTVWINCYNALYAQAPFGGFKMSGNGRELGEYALAEYTEVKTVTIKLEEKNP,seq_8968ff6c7e7b03ea,d-ribulose +fold5_WT_idx000652,test,CCCCCCCCO,MANEVIKCKAAVAWEAGKPLSIEEIEVAPPKAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKTILHYMGTSTFSEYTVVADISVAKIDPLAPLDKVCLLGCGISTGYGAAVNTAKLEPGSVCAVFGLGGVGLAVIMGCKVAGASRIIGVDINKDKFARAKEFGATECINPQDFSKPIQEVLIEMTDGGVDYSFECIGNVKVMRAALEACHKGWGVSVVVGVAASGEEIATRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTHNLSFDEINKAFELMHSGKSIRTVVKI,seq_d564911abb9c94b6,d-ribulose +fold5_MD_idx000653,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MLPKLVITHRVHDEILQLLAPHCELMTNQTDSTLTREEILRRCRDAQAMMAFMPDRVDADFLQACPELRVVGCALKGFDNFDVDACTARGVWLTFVPDLLTVPTAELAIGLAVGLGRHLRAADAFVRSGEFQGWQPQFYGTGLDNATVGILGMGAIGLAMADRLQGWGATLQYHARKALDTQTEQRLGLRQVACSELFASSDFILLALPLNADTQHLVNAELLALVRPGALLVNPCRGSVVDEAAVLAALERGQLGGYAADVFEMEDWARADRPRLIDPALLAHPNTLFTPHIGSAVRAVRLEIERCAAQNIIQVLAGARPINAANRLPKAEPAAC,seq_4a0706bd7afd835a,d-ribulose +fold5_WT_idx000666,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MTQRLKDKLAVITGGANGIGRAIAERFAVEGADIAIADLVPAPEAEAAIRNLGRRVLTVKCDVSQPGDVEAFGKQVISTFGRCDILVNNAGIYPLIPFDELTFEQWKKTFEINVDSGFLMAKAFVPGMKRNGWGRIINLTSTTYWLKIEAYTHYISTKAANIGFTRALASDLGKDGITVNAIAPSLVRTATTEASALSAMFDVLPNMLQAIPRLQVPLDLTGAAAFLASDDASFITGQTLAVDGGMVRH,seq_135888fb9176033a,l-xylulose +fold5_MD_idx000670,test,O=C(O)C(=O)CC1(C(=O)O)C=CC(O)C=C1,MVAELTALRDQIDEVDKALLNLLAKRLELVAEVGEVKSRFGLPIYVPEREASMLASRRAEAEALGVPPDLIEDVLRRVMRESYSSENDKGFKTLCPSLRPVVIVGGGGQMGRLFEKMLTLSGYQVRILEQHDWDRAADIVADAGMVIVSVPIHVTEQVIGKLPPLPKDCILVDLASVKNGPLQAMLVAHDGPVLGLHPMFGPDSGSLAKQVVVWCDGRKPEAYQWFLEQIQVWGARLHRISAVENDQNMAFIQALRHFATFAYGLHLAEENVQLEQLLALSSPIYRLELAMVGRLFAQDPQLYADIIMSSERNLALIKRYYKRFGEAIELLEQGDKQAFIDSFRKVEHWFGDYAQRFQSESRVLLRQANDNRQ,seq_58c80499b006bc33,threitol +fold5_WT_idx000689,test,C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEATKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAVEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY,seq_66391f85e632a78f,l-xylulose +fold5_MD_idx000695,test,O=C(O)[C@@H]1CC(O)=NC(O)=N1,MISKLKPQFMFLPKKHILSYCRKDVLNLFEQKFYYTSKRKESNNMKNESLLRLINYNRYYNKIDSNNYYNGGKILSNDRQYIYSPLCEYKKKINDISSYVSVPFKINIRNLGTSNFVNNKKDVLDNDYIYENIKKEKSKHKKIIFLLFVSLFGLYGFFESYNPEFFLYDIFLKFCLKYIDGEICHDLFLLLGKYNILPYDTSNDSIYACTNIKHLDFINPFGVAAGFDKNGVCIDSILKLGFSFIEIGTITPRGQTGNAKPRIFADVESRSIINSCGFNNMGCDKVTENLILFRKRQEEDKLLSKHIVGVSIGKNKDTVNIVDDLKYCINKIGRYADYIAINVSSPNTPGLRDNQEAGKLKNIILSVKEEIDNLEKNNIMNDESTYNEDNKIVEKKNNFNKNNSHMMKDAKDNFLWFNTTKKKPLVFVKLAPDLNQEQKKEIADVLLETNIDGMIISNTTTQINDIKSFENKKGGVSGAKLKDISTKFICEMYNYTNKQIPIIASGGIFSGLDALEKIEAGASVCQLYSCLVFNGMKSAVQIKRELNHLLYQRGYYNLKEAIGRKHSKS,seq_06cabca37d3e601c,l-ribulose +fold5_MD_idx000699,test,CCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MALRGVSVRLLSRGPGLHVLRTWVSSAAQTEKGGRTQSQLAKSSRPEFDWQDPLVLEEQLTTDEILIRDTFRTYCQERLMPRILLANRNEVFHREIIAEMGELGVLGPTIKGYGCAGVSSVAYGLLARELERVDSGYRSAMSVQSSLVMHPIYAYGSEEQRQKYLPQLAKGELLGCFGLTEPNSGSDPSSMETRAHYNSSNKSYTLNGTKTWITNSPMADLFVVWARCEDGCIRGFLLEKGMRGLSAPRIQGKFSLRASATGMIIMDGVEVPEENVLPGASSLGGPFGCLNNARYGIAWGVLGASEFCLHTARQYALDRMQFGVPLARNQLIQKKLADMLTEITLGLHACLQLGRLKDQDKAAPEMVSLLKRNNCGKALDIARQARDMLGGNGISDEYHVIRHAMNLEAVNTYEGTHDIHALILGRAITGIQAFTASK,seq_0f6d37f2d0872260,nadp+ +fold5_MD_idx000700,test,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CCCC(=O)O,MALRGVSVRLLSRGPGLHVLRTWVSSAAQTEKGGRTQSQLAKSSRPEFDWQDPLVLEEQLTTDEILIRDTFRTYCQERLMPRILLANRNEVFHREIISEMGELGVLGPTIKGYGCAGVSSVAYGLLARELERVDSGYRSAMSVQSSLVMHPIYAYGSEEQRQKYLPQLAKGELLGCFGLTEPNSGSDPSSMETRAHYNSSNKSYTLNGTKTWITNSPMADLFVVWARCEDGCIRGFLLEKGMRGLSAPRIQGKFSLRASATGMIIMDGVEVPEENVLPGASSLGGPFGCLNNARYGIAWGVLGASEFCLHTARQYALDRMQFGVPLARNQLIQKKLADMLTEITLGLHACLQLGRLKDQDKAAPEMVSLLKRNNCGKALDIARQARDMLGGNGISDEYHVIRHAMNLEAVNTYEGTHDIHTLILGRAITGIQAFTASK,seq_daeee88bfa475b5d,l-threonine +fold5_WT_idx000706,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MFATRQAFNLFQKRAFSASARQSSKVAILGAAGGIGQPLSLLMKLNPRVTELALYDIRGGPGVAADLSHINTNSTVTGYQPTPEGLRDALKGSEIVLIPAGVPRKRGMTRDDLFNTNASIVRDLAKAAADACPNANILVISNPVNSTVPIVAEVFKSKGVYNPKRLFGVTTLDVVRASRFISEVKNTDPANEEVTVVGGHSGVTIVPLISQSNHPDIEGETRDKLVNRIQFGGDEGVKAKDGAGSAALSMAFAGARSPSLCSSGQGVKGVVEPSFVDSPLYKDQGIDFFASRVELGPNGAEKVLPVGKVSPYEEKLLEAAFADLKKNIQKGIDFVKNNP,seq_50bc5cfaa8acb7e2,pyridoxal +fold5_MD_idx000706,test,N,MSAKQVSKDEEKEALNLFLSTQTIIKEALRKLGYPGDMYELMKEPQRMLTVRIPVKMDNGSVKVFTGYRSQHNDAVGPTKGGVRFHPEVNEEEVKALSIWMTLKCGIANLPYGGGKGGIICDPRTMSFGELERLSRGYVRAISRIVGPTKDIPAPDVYTNSQIMAWMMDEYSRLREFDSPGFITGKPLVLGGSQGRETATAQGVTICIEEAVKKKGIKLQNARIIIQGFGNAGSFLAKFMHDAGAKVIGISDANGGLYNPDGLDIPYLLDKRDSFGMVTNLFTDVITNEELLEKDCDILVPAAISNQITAKNAHNIQASIVVEAANGPTTIDATKILNERGVLLVPDILASAGGVTVSYFEWVQNNQGYYWSEEEVAEKLRSVMVSSFETIYQTAATHKVDMRLAAYMTGIRKSAEASRFRGWV,seq_d5d69fa3481a55ad,pyridoxal +fold5_MD_idx000718,test,CC[C@H](C)[C@H](N)C(=O)O,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTATDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,seq_9b7238fae7ffb5a2,l-xylo-3-hexulose +fold5_MD_idx000721,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGVIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,seq_a3119027e078ff12,l-tagatose +fold5_MD_idx000725,test,CSCC[C@H](N)C(=O)O,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTATDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,seq_9b7238fae7ffb5a2,nad+ +fold5_WT_idx000733,test,[Mn+2],MLSRLRVVSTTCTLACRHLHIKEKGKPLMLNPRTNKGMAFTLQERQMLGLQGLLPPKIETQDIQALRFHRNLKKMTSPLEKYIYIMGIQERNEKLFYRILQDDIESLMPIVYTPTVGLACSQYGHIFRRPKGLFISISDRGHVRSIVDNWPENHVKAVVVTDGERILGLGDLGVYGMGIPVGKLCLYTACAGIRPDRCLPVCIDVGTDNIALLKDPFYMGLYQKRDRTQQYDDLIDEFMKAITDRYGRNTLIQFEDFGNHNAFRFLRKYREKYCTFNDDIQGTAAVALAGLLAAQKVISKPISEHKILFLGAGEAALGIANLIVMSMVENGLSEQEAQKKIWMFDKYGLLVKGRKAKIDSYQEPFTHSAPESIPDTFEDAVNILKPSTIIGVAGAGRLFTPDVIRAMASINERPVIFALSNPTAQAECTAEEAYTLTEGRCLFASGSPFGPVKLTDGRVFTPGQGNNVYIFPGVALAVILCNTRHISDSVFLEAAKALTSQLTDEELAQGRLYPPLANIQEVSINIAIKVTEYLYANKMAFRYPEPEDKAKYVKERTWRSEYDSLLPDVYEWPESASSPPVITE,seq_689026fd5321a872,nad+ +fold5_WT_idx000739,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MAPKSSTRVPLSVKGPIDCPYEGKEMLNLPQFNRGTAFTAEERDLFNLVGNLPAALQTLQNQVDRAYDQYSSISTALGKNTFLMSLKVQNEVLYFKLLQDHLKEMFSIIYTPTESEAIEHYSRLFRRPEGCFLNINHPEYIERSLAAWGTEEDIDYIIVSDGEEILGIGDQGVGAIGISSAKAVLMTLCAGVHPSRCIPVALDVGTDNEQLLEDELYLGNRHNRVRGGRYDKFVDDFVQCVKKLYPRAVLHFEDFGLPNARRLLDTYRPRLACFNDDVQGTGAVTLAALSSAVRVAGIDFRDLRTVIFGAGTAGTGIADQLRDFLNTQGISKQQVIDHIWLVDKPGLLLKSMHDKLTSAQRPYAASDDRWKEIDTKSLSEIVKKVKPHVLIGCSTKPKAFNEAVLREMAKHVERPIVFPLSNPTRLHEATPAEIFKYTDGKALVATGSPFDPVDGKEIAENNNCFVYPGIGMGSILSRADRVTETMIAAVVKELASLAPSEKDPTGALLPDVADIRDISAKIATAVVLQALEEGTARVEEIEGIKVPRDRDHCLEWVKEQMWQPEYRPLRKV,seq_0b5a4625d97106ec,nad+ +fold5_MD_idx000740,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFIIGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,seq_98dd25ffe1f4a74e,nadh +fold5_WT_idx000748,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MKRGYEVLRDPHLNKGMAFTLEERQQLNIHGLLPPCFLGQDVQVFSILKNFERLTSDLDRYILLMSLQDRNEKLFYKVLTSDIERFMPIVYTPTVGLACQQYGLAFRRPRGLFITIHDRGHIATMLKSWPESVIKAIVVTDGERILGLGDLGCYGMGIPVGKLALYTACGGVKPHECLPVMLDVGTDNEALLKDPLYIGLRHKRIRGQAYDDLLDEFMEAVTSRYGMNCLIQFEDFANANAFRLLHKYRNKYCTFNDDIQGTASVAVAGLLAALRITKNRLSDHTVLFQGAGEAALGIANLIVMAMEKEGVSKEAAVKRIWMVDSKGLIVKGRASLTAEKTRFAHEHAEMKNLEDIVKDIKPSVLIGVAAIGGAFTKEILQDMAAFNKRPIIFALSNPTSKAECTAEQCYKYTEGRGIFASGSPFDPVTLPNGKTLYPGQGNNSYVFPGVALGVIACGLKHIGEDVFLTTAEVIAEQVSEENLQEGRLYPPLVTIQHVSLKIAVRIAEEAYRNNTASTYPQPKDLEAFIQSQIYSTDYNSFVADSYTWPEEAMKVKL,seq_2fb90913cd6cdb8a,d-allitol +fold5_WT_idx000750,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MEKVTNSDLKSSVDGGVVDVYGEDSATIEHNITPWSLSVSSGYSLLRDPRYNKGLAFTEKERDTHYLRGLLPPVVLDQKLQEKRLLNNIRQYQFPLQKYMALTELQERNERLFYKLLIDNVEELLPIVYTPTVGEACQKFGSIFRRPQGLFISLKDKGKILDVLKNWPERNIQVIVVTDGERILGLGDLGCQGMGIPVGKLALYSALGGVRPSACLPVTIDVGTNNEKLLNDEFYIGLRQKRATGQEYSELLNEFMSAVKQNYGEKVLIQFEDFANHNAFELLAKYSDTHLVFNDDIQGTASVVLAGLVSAQKLTNSPLAEHTFLFLGAGEAGTGIAELIALYMSKQMNASVEESRKKIWLVDSKGLIVNSRKDSLQDFKKPWAHEHEPVKDLLGAIKAIKPTVLIGSSGVGRSFTKEVIEAMSSINERPLIMALSNPTTQSECTAEEAYTWSKGRAIFASGSPFDPVEYEGKVFVSTQANNAYIFPGFGLGLVISGAIRVHDDMLLAAAEALAGQVSKENYEKGMIYPSFSSIRKISAQIAANVATKAYELGLAGRLPRPKDIVKCAESSMYSPTYRLYR,seq_a4ec4d89491a9c46,l-altritol +fold5_MD_idx000756,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFIAGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,seq_d62dc4a35feeb660,d-mannitol +fold5_WT_idx000756,test,O=C=O,MEKVTNSDLKSSVDGGVVDVYGEDSATIEHNITPWSLSVSSGYSLLRDPRYNKGLAFTEKERDTHYLRGLLPPVVLDQKLQEKRLLNNIRQYQFPLQKYMALTELQERNERLFYKLLIDNVEELLPIVYTPTVGEACQKFGSIFRRPQGLFISLKDKGKILDVLKNWPERNIQVIVVTDGERILGLGDLGCQGMGIPVGKLALYSALGGVRPSACLPVTIDVGTNNEKLLNDEFYIGLRQKRATGQEYSELLNEFMSAVKQNYGEKVLIQFEDFANHNAFELLAKYSDTHLVFNDDIQGTASVVLAGLVSAQKLTNSPLAEHTFLFLGAGEAGTGIAELIALYMSKQMNASVEESRKKIWLVDSKGLIVNSRKDSLQDFKKPWAHEHEPVKDLLGAIKAIKPTVLIGSSGVGRSFTKEVIEAMSSINERPLIMALSNPTTQSECTAEEAYTWSKGRAIFASGSPFDPVEYEGKVFVSTQANNAYIFPGFGLGLVISGAIRVHDDMLLAAAEALAGQVSKENYEKGMIYPSFSSIRKISAQIAANVATKAYELGLAGRLPRPKDIVKCAESSMYSPTYRLYR,seq_a4ec4d89491a9c46,d-mannitol +fold5_WT_idx000765,test,O=C[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MNKNKNIGIILAGGVGSRMGLGYPKQFSKIAGKTALEHTLAIFQEHKEIDEIIIVSERTSYRRIEDIVSKLDFSKVNRIIFGGKERSDSTLSAITALQDEPENTKLIIHDAVRPLLATEIISECIAKLDKYNAVDVAIPAVDTIVHVNNDTQEIIKIPKRAEYYQGQTPQAFKLGTLKKAYDIYTQGGIEGTCDCSIVLKTLPEERVGIVSGSETNIKLTRPVDLFIADKLFQSRSHFSLRNITSIDRLYDMKDQVLVVIGGSYGIGAHIIDIAKKFGIKTYSLSRSNGVDVGDVKSIEKAFAEIYAKEHKIDHIVNTAAVLNHKTLVSMSYEEILTSINVNYTGMINAVITAYPYLKQTHGSFLGFTSSSYTRGRPFYAIYSSAKAAVVNLTQAISEEWLPDNIKINCVNPERTKTPMRTKAFGIEPEGTLLDAKTVAFASLVVLASRETGNIIDVVLKDEEYITNILADLYK,seq_b37c7f4a7f658702,(s)-1-phenylethanol +fold5_WT_idx000767,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MNKNKNIGIILAGGVGSRMGLGYPKQFSKIAGKTALEHTLAIFQEHKEIDEIIIVSERTSYRRIEDIVSKLDFSKVNRIIFGGKERSDSTLSAITALQDEPENTKLIIHDAVRPLLATEIISECIAKLDKYNAVDVAIPAVDTIVHVNNDTQEIIKIPKRAEYYQGQTPQAFKLGTLKKAYDIYTQGGIEGTCDCSIVLKTLPEERVGIVSGSETNIKLTRPVDLFIADKLFQSRSHFSLRNITSIDRLYDMKDQVLVVIGGSYGIGAHIIDIAKKFGIKTYSLSRSNGVDVGDVKSIEKAFAEIYAKEHKIDHIVNTAAVLNHKTLVSMSYEEILTSINVNYTGMINAVITAYPYLKQTHGSFLGFTSSSYTRGRPFYAIYSSAKAAVVNLTQAISEEWLPDNIKINCVNPERTKTPMRTKAFGIEPEGTLLDAKTVAFASLVVLASRETGNIIDVVLKDEEYITNILADLYK,seq_b37c7f4a7f658702,nadh +fold5_MD_idx000770,test,N[C@@H](Cc1ccc(O)cc1)C(=O)O,MSLVEKTSIIKDFTLFEKMSEHEQVVFCNDPATGLRAIIAIHDTTLGPALGGCRMQPYNSVEEALEDALRLSKGMTYKCAASDVDFGGGKAVIIGDPQKDKSPELFRAFGQFVDSLGGRFYTGTDMGTNMEDFIHAMKETNCILGVPEAYGGGGDSSIPTAMGVLYGIKATNKMLFGKDDLGGVTYAIQGLGKVGYKVAEGLLEEGAHLFVTDINEQTLEAIQEKAKTTSGSVTVVASDEIYSQEADVFVPCAFGGVVNDETMKQFKVKAIAGSANNQLLTEDHGRHLADKGILYAPDYIVNSGGLIQVADELYEVNKERVLAKTKHIYDAILEVYQQAELDQITTMEAANRMCEQRMAARGRRNSFFTSSVKPKWDIRN,seq_cba24b4e529bcefe,d-fructose +fold5_MD_idx000776,test,N[C@@H](Cc1ccccc1)C(=O)O,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTSTDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,seq_12037f52cb3723df,nad+ +fold5_MD_idx000779,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTSTDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,seq_12037f52cb3723df,cortisone +fold5_WT_idx000781,test,[Mn+2],MAGPAWISKVSRLLGAFHNPKQVTRGFTGGVQTVTLIPGDGIGPEISAAVMKIFDAAKAPIQWEERNVTAIQGPGGKWMIPSEAKESMDKNKMGLKGPLKTPIAAGHPSMNLLLRKTFDLYANVRPCVSIEGYKTPYTDVNIVTIRENTEGEYSGIEHVIVDGVVQSIKLITEGASKRIAEFAFEYARNNHRSNVTAVHKANIMRMSDGLFLQKCREVAESCKDIKFNEMYLDTVCLNMVQDPSQFDVLVMPNLYGDILSDLCAGLIGGLGVTPSGNIGANGVAIFESVHGTAPDIAGKDMANPTALLLSAVMMLRHMGLFDHAARIEAACFATIKDGKSLTKDLGGNAKCSDFTEEICRRVKDLD,seq_26f01400c2740dc8,nadp+ +fold5_WT_idx000788,test,O=C(O)CC[C@@H](O)C(=O)O,MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM,seq_48d0f29ece07b018,nadph +fold5_MD_idx000794,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MTDVTGAPADVLHTLFHSDQGGHEQVVLSQDRASGLKAVIALHSTALGPALGGTRFYPYANEAEAVADALNLARGMSYKNAMAGLEHGGGKAVIIGDPEQIKSEELLLAYGRFVASLGGRYVTACDVGTYVADMDVVARECRWTTGRSPENGGAGDSSVLTSFGVYQGMRAAAQHLWGDPTLRDRTVGIAGVGKVGHHLVEHLLAEGAHVVVTDVRKDVVRSLTERHPSVVAVADTDALIRVENLDIYAPCALGGALNDETVPVLTAKVVCGAANNQLAHPGVEKDLADRGILYAPDYVVNAGGVIQVADELHGFDFDRCKAKAAKIYDTTLAIFARAKEDGIPPAAAADRIAEQRMAEARARR,seq_9495ca24373301fc,nadp+ +fold5_WT_idx000796,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MSNAPKIKVSGPVVELDGDEMTRVIWKLIKDMLILPYLDIRLDYYDLGIEHRDATDDQVTIDAAYAIKKHGVGVKCATITPDEARVEEFNLKKMWLSPNGTIRNILGGTIFREPIVISNVPRLVPGWTKPIVIGRHAFGDQYRATNFKVDQPGTVTLTFTPADGSAPIVHEMVSIPEDGGVVLGMYNFKESIRDFARASFSYGLNAKWPVYLSTKNTILKAYDGMFKDEFERVYEEEFKAQFEAAGLTYEHRLIDDMVAACLKWEGGYVWACKNYDGDVQSDTVAQGYGSLGLMTSVLMTADGKTVEAEAAHGTVTRHYRQYQAGKPTSTNPIASIFAWTRGLQHRGKLDGTPEVIDFAHKLESVVIATVESGKMTKDLAILIGPEQDWLNSEEFLDAIADNLEKELAN,seq_5e3feac88f23769a,3alpha-hydroxy-5alpha-pregnan-20-one +fold5_MD_idx000802,test,NCC(=O)O,MKRHYEAVVIGGGIIGSAIAYYLAKENKNTALFESGTMGGRTTSAAAGMLGAHAECEERDAFFDFAMHSQRLYKGLGEELYALSGVDIRQHNGGMFKLAFSEEDVLQLRQMDDLDSVSWYSKEEVLEKEPYASGDIFGASFIQDDVHVEPYFVCKAYVKAAKMLGAEIFEHTPVLHVERDGEALFIKTPSGDVWANHVVVASGVWSGMFFKQLGLNNAFLPVKGECLSVWNDDIPLTKTLYHDNCYIVPRKSGRLVVGATMKPGDWSETPDLGGLESVMKKAKTMLPAIQNMKVDRFWAGLRPGTKDGKPYIGRHPEDSRILFAAGHFRNGILLAPATGALISDLIMNKEVNQDWLHAFRIDRKEAVQI,seq_314f7dcfa94ddb1f,20alpha-hydroxy-4-pregnen-3-one +fold5_WT_idx000809,test,O=C(O)CC(C(=O)O)C(O)C(=O)O,MQYEKVKPPENGEKIRYENGKLIVPDNPIIPYFEGDGIGKDVVPAAIRVLDAAADKIGKEVVWFQVYAGEDAYKLYGNYLPDDTLNAIKEFRVALKGPLTTPVGGGYRSLNVTIRQVLDLYANVRPVYYLKGVPSPIKHPEKVNFVIFRENTEDVYAGIEWPRGSEEALKLIRFLKNEFGVTIREDSGIGIKPISEFATKRLVRMAIRYAIENNRKSVTLVHKGNIMKYTEGAFRDWGYEVAKQEFGEYCITEDELWDKYGGKQPEGKIVVKDRIADNMFQQILTRTDEYDVIALPNLNGDYLSDAAAALIGGLGIAPGSNIGDGIGVFEPVHGSAPKYAGQNKVNPTAEILTGALMFEYIGWKDASEMIKKAVEMTISSGIVTYDIHRHMGGTKVGTREFAEAVVENLQSL,seq_284554af144fd2b8,sepiapterin +fold5_MD_idx000819,test,O=O,MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTRDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL,seq_d20e07b867aecbab,sepiapterin +fold5_MD_idx000834,test,NCCc1ccc(O)cc1,MTDLEKPNLAGHMFDVGLIGGGISGLAAAKLLSEYKINVLVLEARDRVGGRTYTVRNEHVKWVDVGGAYVGPTQNRILRLSKELGIETYKVNVNERLVQYVKGKTYPFRGAFPPVWNPLAYLDYNNLWRTMDEMGKEIPVDAPWQARHAQEWDKMTMKDLIDKICWTKTAREFAYLFVNINVTSEPHEVSALWFLWYVRQCGGTARIFSVTNGGQERKFVGGSGQVSEQIMGLLGDKVKLSSPVTYIDQTDDNIIVETLNHEHYECKYVISAIPPILTAKIHFKPELPPERNQLIQRLPMGAVIKCMVYYKEAFWKKKDYCGCMIIEDEEAPIAITLDDTKPDGSLPAIMGFILARKADRQAKLHKDIRKRKICELYAKVLGSQEALYPVHYEEKNWCEEQYSGGCYTAAFPPGIMTQYGRVIRQPVGRIYFAGTETATQWSGYMEGAVEAGERAAREVLNALGKVAKKDIWVEEPESKDVPAIEITHTFLERNLPSVPGLLKITGVSTSVALLCFVLYKIKKLPC,seq_08b1399bfc591a95,d-glucose +fold5_WT_idx000835,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MYTDLKDKVVVVTGGSKGLGRAMAVRFGQEQSKVVVNYRSNEEEALEVKKEIEEAGGQAIIVRGDVTKEEDVVNLVETAVKEFGSLDVMINNAGVENPVPSHELSLENWNQVIDTNLTGAFLGSREAIKYFVENDIKGNVINMSSVHEMIPWPLFVHYAASKGGMKLMTETLALEYAPKGIRVNNIGPGAIDTPINAEKFADPEQRADVESMIPMGYIGKPEEIASVAAFLASSQASYVTGITLFADGGMTKYPSFQAGRG,seq_06596a216eae5561,d-galactose +fold5_WT_idx000838,test,O=P(O)(O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MVSEIKTLVTFFGGTGDLAKRKLYPSVFNLYKKGYLQKHFAIVGTARQALNDDEFKQLVRDSIKDFTDDQAQAEAFIEHFSYRAHDVTDAASYAVLKEAIEEAADKFDIDGNRIFYMSVAPRFFGTIAKYLKSEGLLADTGYNRLMIEKPFGTSYDTAAELQNDLENAFDDNQLFRIDHYLGKEMVQNIAALRFGNPIFDAAWNKDYIKNVQVTLSEVLGVEERAGYYDTAGALLDMIQNHTMQIVGWLAMEKPESFTDKDIRAAKNAAFNALKIYDEAEVNKYFVRAQYGAGDSADFKPYLEELDVPADSKNNTFIAGELQFDLPRWEGVPFYVRSGKRLAAKQTRVDIVFKAGTFNFGSEQEAQEAVLSIIIDPKGAIELKLNAKSVEDAFNTRTIDLGWTVSDEDKKNTPEPYERMIHDTMNGDGSNFADWNGVSIAWKFVDAISAVYTADKAPLETYKSGSMGPEASDKLLAANGDAWVFKG,seq_ae13949db3f1f612,d-xylose +fold5_WT_idx000840,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MKCSLGLEKCPDDTLRCFPKIEQPFGIVIFGASGDLTKRKLIPALNRLFEAGILPERFFVLGAARTKMDDKKFRSRFDANPDFLEHCSYISVDYQDPESFKQLKNTIETLIKRIDSSNLVFYLAVPPDLYIPILENLSKTGLNEKPARVVIEKPFGKDLESARRLEDTLQKYFQEDQIFRIDHYLGKETVQNILVFRFANFIFEEIWNNKFVDHVQITMAEDIGVEHRAGYFENVGLLRDIFQNHMLQILALIAMEPPSSFNGENFRNERVKLLRSIRPFPVEELESWIVRGQYGRGVVNGKEVPAYREEPGVAKDSNVETFVAMKLFIDNWRWSGVPFYLRSGKRLPKKITEVAVVFKKIPHSIFAGVPSDELEPNTIVFTLQPNEGISLEFQVKRPCPGMFPQLLSMDFRYEDYFGVKLPDAYERLLLDVILGDPTLFMRRDDLEVSWELLDPVLKAWENDPVRFSPYVYPAGTWGPREADLLIERDGRKWRKL,seq_90a053c33f2aa02b,nadp+ +fold5_MD_idx000846,test,N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2,MISLIAALAVDRVIGMENAMPWNLPADLAYFKRNTLNKPVIMGRHTWESIGRPLPGRKNIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNSHSYCFEILERR,seq_37e1d9038e10f0af,geraniol +fold5_WT_idx000849,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MAVTQTAQACDLVIFGAKGDLARRKLLPSLYQLEKAGQLNPDTRIIGVGRADWDKAAYTKVVREALETFMKETIDEGLWDTLSARLDFCNLDVNDTAAFSRLGAMLDQKNRITINYFAMPPSTFGAICKGLGEAKLNAKPARVVMEKPLGTSLATSQEINDQVGEYFEECQVYRIDHYLGKETVLNLLALRFANSLFVNNWDNRTIDHVEITVAEEVGIEGRWGYFDKAGQMRDMIQNHLLQILCMIAMSPPSDLSADSIRDEKVKVLKSLRRIDRSNVREKTVRGQYTAGFAQGKKVPGYLEEEGANKSSNTETFVAIRVDIDNWRWAGVPFYLRTGKRLPTKCSEVVVYFKTPELNLFKESWQDLPQNKLTIRLQPDEGVDIQVLNKVPGLDHKHNLQITKLDLSYSETFNQTHLADAYERLLLETMRGIQALFVRRDEVEEAWKWVDSITEAWAMDNDAPKPYQAGTWGPVASVAMITRDGRSWNEFE,seq_9eda182915a219dc,nadph +fold5_MD_idx000853,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPGRKEIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNSHSYCFEILERR,seq_d13b55ebb1c5e76f,nadph +fold5_WT_idx000859,test,C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,MDPKYQRVELNDGHFMPVLGFGTYAPPEVPRNRAVEVTKLAIEAGFRHIDSAYLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCTFFQPQMVQPALESSLKKLQLDYVDLYLLHFPMALKPGETPLPKDENGKVIFDTVDLSATWEVMEKCKDAGLAKSIGVSNFNCRQLEMILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSKDIVLVAHSALGTQRHKLWVDPNSPVLLEDPVLCALAKKHKQTPALIALRYQLQRGVVVLAKSYNEQRIRENIQVFEFQLTSEDMKVLDGLNRNYRYVVMDFLMDHPDYPFSDEY,seq_112e3348a1c0407a,nadph +fold5_WT_idx000860,test,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O,MAAACRSVKGLVAVITGGASGLGLATAERLVGQGASAVLLDLPNSGGEAQAKKLGNNCVFAPADVTSEKDVQTALALAKGKFGRVDVAVNCAGIAVASKTYNLKKGQTHTLEDFQRVLDVNLMGTFNVIRLVAGEMGQNEPDQGGQRGVIINTASVAAFEGQVGQAAYSASKGGIVGMTLPIARDLAPIGIRVMTIAPGLFGTPLLTSLPEKVCNFLASQVPFPSRLGDPAEYAHLVQAIIENPFLNGEVIRLDGAIRMQP,seq_abafe9445c9acbb8,nadph +fold5_WT_idx000868,test,C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12,MSSKLHCVKLNDGHFIPALGFGTYKPKEVPKSKSLEAAHLAIDVGYRHIDTASAYQVEEEIGQAIQSKIKAGVVKREDMFITTKLWCSCFRTEMVRPALEKSLKNLQLDYVDLFLIHYPVPIKSSVDESPLDEKGKFLLDTVDFCDTWEMLEKCKDAGLVKSIGVSNFNHKQLERLLNKPGLKYKPVCNQVECHLYLNQSKLLDYCKSKDIVLVAYGALGTQRYKEWVDQNSPVLLDDPILCDVAKKNKRSPALIALRYLFQRGVVPLAQSFKENEMRENLQVFEFQLSPEDMKTLDGLNKNFRYLSAEFLADHPEYPFSEEY,seq_7387819660421880,nadph +fold5_MD_idx000871,test,N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2,MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPGRKNIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNSHSYCFETLERR,seq_13644a1cab2b4071,nadph +fold5_MD_idx000874,test,N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2,MERSSNEVSNPVAGNFVFPSNATFGMGDRVRKKSGAAWQGQIVGWYCTNLTPEGYAVESEAHPGSVHIYPVAALERIN,seq_e53489ab146e9f7a,nadph +fold5_WT_idx000879,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MDRIIQSPGKYIQGADVINRLGEYLKPLAERWLVVGDKFVLGFAQSTVEKSFKDAGLVVEIAPFGGECSQNEIDRLRGIAETAQCGAILGIGGGKTLDTAKALAHFMGVPVAIAPTIASTDAPCSALSVIYTDEGEFDRYLLLPNNPNMVIVDTKIVAGAPARLLAAGIGDALATWFEARACSRSGATTMAGGKCTQAALALAELCYNTLLEEGEKAMLAAEQHVVTPALERVIEANTYLSGVGFESGGLAAAHAVHNGLTAIPDAHHYYHGEKVAFGTLTQLVLENAPVEEIETVAALSHAVGLPITLAQLDIKEDVPAKMRIVAEAACAEGETIHNMPGGATPDQVYAALLVADQYGQRFLQEWE,seq_428861c5d66bbdbc,nadph +fold5_WT_idx000882,test,O=C1Nc2ccccc2C1=O,MNSKQQTVRLSDGHFIPVLGFGTYAPREVPKSKALEATKIAIDAGFRHIDSAAVYQNEKEVGLAIRSKIADGTVKREDIFYTSKVWCTFNHPERVQVCLEQSLKQLQLEYVDLYLIHFPMALKPEEDLKAKDENEKLLFDVVDICDTWKAMEKCKDAGLAKSIGVSNFNRRQLEKILNKPGLKHRPVCNQVECHPYLNQRKLLDFCKSKDIVLVAYSALGSHRETRCVDKSLPVLLADPVLCAIAKKYNWTPALIALRYQLERGVVVLAKSFTEKRIKENMQVFEFQLTSEDMKVLDGLNKNIRYMSGSRFQGHPDFPFLDEY,seq_9beffca0770cef69,nadph +fold5_MD_idx000884,test,[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+3],STPAITLENPDIKYPLRLIDKEVVNHDTRRFRFALPSPEHILGLPVGQAIYLSARIDGNLVIRPYTPVSSDDDKGFVDLVIKVYFKDTHPKFPAGGKMSQYLESMKIGDTIEFRGPNGLLVYQGKGKFAIRPDKKSSPVIKTVKSVGMIAGGTGITPMLQVIRAIMKDPDDHTVCHLLFANQTEKDILLRPELEELRNEHSARFKLWYTVDRAPEAWDYSQGFVNEEMIRDHLPPPEEEPLVLMCGPPPMIQYACLPNLERVGHPKERCFAF,seq_74499d900617732e,nadph +fold5_WT_idx000886,test,CC(=O)c1ccc([N+](=O)[O-])cc1,MNSKQQTVRLSDGHFIPVLGFGTYAPREVPKSKALEATKIAIDAGFRHIDSAAVYQNEKEVGLAIRSKIADGTVKREDIFYTSKVWCTFNHPERVQVCLEQSLKQLQLEYVDLYLIHFPMALKPEEDLKAKDENEKLLFDVVDICDTWKAMEKCKDAGLAKSIGVSNFNRRQLEKILNKPGLKHRPVCNQVECHPYLNQRKLLDFCKSKDIVLVAYSALGSHRETRCVDKSLPVLLADPVLCAIAKKYNWTPALIALRYQLERGVVVLAKSFTEKRIKENMQVFEFQLTSEDMKVLDGLNKNIRYMSGSRFQGHPDFPFLDEY,seq_9beffca0770cef69,nadph +fold5_WT_idx000888,test,C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12,MNSKQQTVRLSDGHFIPVLGFGTYAPREVPKSKALEATKIAIDAGFRHIDSAAVYQNEKEVGLAIRSKIADGTVKREDIFYTSKVWCTFNHPERVQVCLEQSLKQLQLEYVDLYLIHFPMALKPEEDLKAKDENEKLLFDVVDICDTWKAMEKCKDAGLAKSIGVSNFNRRQLEKILNKPGLKHRPVCNQVECHPYLNQRKLLDFCKSKDIVLVAYSALGSHRETRCVDKSLPVLLADPVLCAIAKKYNWTPALIALRYQLERGVVVLAKSFTEKRIKENMQVFEFQLTSEDMKVLDGLNKNIRYMSGSRFQGHPDFPFLDEY,seq_9beffca0770cef69,nadph +fold5_MD_idx000888,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,STPAITLENPDIKYPLRLIDKEVVNHDTRRFRFALPSPEHILGLPVGQHIYLSARIDGNLVIRPYTPVSSDDDKGFVDLVIKVYFKDTHPKFPAGGAMSQYLESMKIGDTIEFRGPNGLLVYQGKGKFAIRPDKKSSPVIKTVKSVGMIAGGTGITPMLQVIRAIMKDPDDHTVCHLLFANQTEKDILLRPELEELRNEHSARFKLWYTVDRAPEAWDYSQGFVNEEMIRDHLPPPEEEPLVLMCGPPPMIQYACLPNLERVGHPKERCFAF,seq_884bd2cf32dd7c99,nadph +fold5_MD_idx000889,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,STPAITLENPDIKYPLRLIDKEVVNHDTRRFRFALPSPEHILGLPVGQHIYLSARIDGNLVIRPYTPVSSDDDKGFVDLVIKVYFKDTHPKFPAGGKMAQYLESMKIGDTIEFRGPNGLLVYQGKGKFAIRPDKKSSPVIKTVKSVGMIAGGTGITPMLQVIRAIMKDPDDHTVCHLLFANQTEKDILLRPELEELRNEHSARFKLWYTVDRAPEAWDYSQGFVNEEMIRDHLPPPEEEPLVLMCGPPPMIQYACLPNLERVGHPKERCFAF,seq_549f32d26dd5aa91,nadph +fold5_WT_idx000891,test,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,MNSKQQTVRLSDGHFIPVLGFGTYAPREVPKSKALEATKIAIDAGFRHIDSAAVYQNEKEVGLAIRSKIADGTVKREDIFYTSKVWCTFNHPERVQVCLEQSLKQLQLEYVDLYLIHFPMALKPEEDLKAKDENEKLLFDVVDICDTWKAMEKCKDAGLAKSIGVSNFNRRQLEKILNKPGLKHRPVCNQVECHPYLNQRKLLDFCKSKDIVLVAYSALGSHRETRCVDKSLPVLLADPVLCAIAKKYNWTPALIALRYQLERGVVVLAKSFTEKRIKENMQVFEFQLTSEDMKVLDGLNKNIRYMSGSRFQGHPDFPFLDEY,seq_9beffca0770cef69,nadph +fold5_MD_idx000894,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,STPAITLENPDIKYPLRLIDKEVVNHDTRRFRFALPSPEHILGLPVGQHIYLSARIDGNLVIRPATPVSSDDDKGFVDLVIKVYFKDTHPKFPAGGKMSQYLESMKIGDTIEFRGPNGLLVYQGKGKFAIRPDKKSSPVIKTVKSVGMIAGGTGITPMLQVIRAIMKDPDDHTVCHLLFANQTEKDILLRPELEELRNEHSARFKLWYTVDRAPEAWDYSQGFVNEEMIRDHLPPPEEEPLVLMCGPPPMIQYACLPNLERVGHPKERCFAF,seq_ade7ce4b6dff5c69,nadph +fold5_WT_idx000899,test,O=Cc1ccccn1,MPIVSGFKVGPIGFGLMGLTWKPKQTPDEEAFEVMNYALSQGSNYWDAGEFYGVDPPTSNLDLLARYFEKYPENANKVFLSVKGGLDFKTLVPDGNPDFVSKSVENVIAHLRGTKKLDLFQCARVDPNVPIETTMKTLKGFVDSGKISCVGLSEVSAETIKRAHAVVPIAAVEVEYSLFSRDIETNGIMDICRKLSIPIIAYSPFCRGLLTGRIKTVEDLKEFAKSFPFLEYLDRFSPDVFAKNLPFLQAVEQLAKKFGMTMPEFSLLFIMASGNGLVIPIPGSTSVSRTKSNLNALNKSLSPEQFKEAKEVLSKYPIYGLRYNEQLAGTLSV,seq_a506492e5341f7cd,nadph +fold5_MD_idx000909,test,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MATIFSGGSVSPFLFHTNKGTSFTPKAPILHLKRSFSAKSVASVGTEPSLSPAVQTFWKWLQEEGVITAKTPVKASVVTEGLGLVALKDISRNDVILQVPKRLWINPDAVAASEIGRVCSELKPWLSVILFLIRERSREDSVWKHYFGILPQETDSTIYWSEEELQELQGSQLLKTTVSVKEYVKNECLKLEQEIILPNKRLFPDPVTLDDFFWAFGILRSRAFSRLRNENLVVVPMADLINHSAGVTTEDHAYEVKGAAGLFSWDYLFSLKSPLSVKAGQQVYIQYDLNKSNAELALDYGFIEPNENRHAYTLTLEISESDPFFDDKLDVAESNGFAQTAYFDIFYNRTLPPGLLPYLRLVALGGTDAFLLESLFRDTIWGHLELSVSRDNEELLCKAVREACKSALAGYHTTIEQDRELKEGNLDSRLAIAVGIREGEKMVLQQIDGIFEQKELELDQLEYYQERRLKDLGLCGENGDILGDLGKFF,seq_ecfd8d80f011f6af,nadph +fold5_MD_idx000912,test,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MTGKKRSASSSRWLQEHFSDKYVQQAQKKGLRSRAWFKLDEIQQSDKLFKPGMTVVDLGAAPGGWSQYVVTQIGGKGRIIACALLPMDPIVGVDFLQGDFRDELVMKALLERVGDSKVQVVMSDMAPNMSGTPAVDIPRAMYLVELALEMCRDVLAPGGSFVVKVFQGEGFDEYLREIRSLFTKVKVRKPDSSRARSREVYIVATGRKP,seq_5058be81a545480d,nadph +fold5_WT_idx000914,test,O=C(O)CC(=O)C(=O)O,MGLSTAYSPVGSHLAPAPLGHRRSAQLHRPRRALLATVRCSVDAAKQVQDGVATAEAPATRKDCFGVFCTTYDLKAEDKTKSWKKLVNIAVSGAAGMISNHLLFKLASGEVFGQDQPIALKLLGSERSFQALEGVAMELEDSLYPLLREVSIGIDPYEVFEDVDWALLIGAKPRGPGMERAALLDINGQIFADQGKALNAVASKNVKVLVVGNPCNTNALICLKNAPDIPAKNFHALTRLDENRAKCQLALKAGVFYDKVSNVTIWGNHSTTQVPDFLNAKIDGRPVKEVIKDTKWLEEEFTITVQKRGGALIQKWGRSSAASTAVSIADAIKSLVTPTPEGDWFSTGVYTTGNPYGIAEDIVFSMPCRSKGDGDYELATDVSMDDFLWERIKKSEAELLAEKKCVAHLTGEGNAYCDVPEDTMLPGEV,seq_9af3a3b3ecd02e0f,nadph +fold5_MD_idx000916,test,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MPLCLKINKKHGEQTRRILIENNLLNKDYKITSEGNYLYLPIKDVDEDILKSILNIEFELVDKELEEKKIIKKPSFREIISKKYRKEIDEGLISLSYDVVGDLVILQISDEVDEKIRKEIGELAYKLIPCKGVFRRKSEVKGEFRVRELEHLAGENRTLTIHKENGYRLWVDIAKVYFSPRLGGERARIMKKVSLNDVVVDMFAGVGPFSIACKNAKKIYAIDINPHAIELLKKNIKLNKLEHKIIPILSDVREVDVKGNRVIMNLAKFAHKFIDKALDIVEEGGVIHYYTIGKDFDKAIKLFEKKCDCEVLEKRIVKSYAPREYILALDFKINKK,seq_51768ac6b634ca3e,nadph +fold5_WT_idx000933,test,O=C(O)CC[C@H](C(=O)O)[C@@H](O)C(=O)O,MAYRICLIEGDGIGHEVIPAARRVLEATGLPLEFVEAEAGWETFERRGTSVPEETVEKILSCHATLFGAATSPTRKVPGFFGAIRYLRRRLDLYANVRPAKSRPVPGSRPGVDLVIVRENTEGLYVEQERRYLDVAIADAVISKKASERIGRAALRIAEGRPRKTLHIAHKANVLPLTQGLFLDTVKEVAKDFPLVNVQDIIVDNCAMQLVMRPERFDVIVTTNLLGDILSDLAAGLVGGLGLAPSGNIGDTTAVFEPVHGSAPDIAGKGIANPTAAILSAAMMLDYLGEKEAAKRVEKAVDLVLERGPRTPDLGGDATTEAFTEAVVEALKSL,seq_25fe1841c02e4a61,nadph +fold5_WT_idx000936,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MSTPENLSFVLQKPFDVKFEDRPIPKLSDPYSVKIQVKKTGICGSDVHYFTHGAIGDFVVKAPMVLGHESSGVVLEVGSEVKSLKVGDRVAMEPGVPSRHSDEYKSGRYNLCPHMAFAATPPYDGTLCKYYILPEDFCVKLPEHVSLEEGALVEPLSVAVHSSKLGNIKPGSHVAIYGAGPVGLLVAAVASAFGAESVTIIDLVESRLNLAKELGATATVQVDFKDTPKESAAKVVAANNGIAPDVVIDASGAEASINSAINAIRPGGTYVQVGMGKPDVSFPIATLIGKELTVKGSFRYGYGDYPLAVSLLASGKVNVKKLITHEVKFEDAAEAFQLVRDGKAIKCIINGPE,seq_abc0afc4acd81802,nadph +fold5_WT_idx000937,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSEPIRVLVTGAAGQIAYSLLYSIGNGSVFGKDQPIILVLLDITPMMGVLDGVLMELQDCALPLLKDVIATDKEEIAFKDLDVAILVGSMPRRDGMERKDLLKANVKIFKCQGAALDKYAKKSVKVIVVGNPANTNCLTASKSAPSIPKENFSCLTRLDHNRAKAQIALKLGVTSDDVKNVIIWGNHSSTQYPDVNHAKVKLQAKEVGVYEAVKDDSWLKGEFITTVQQRGAAVIKARKLSSAMSAAKAICDHVRDIWFGTPEGEFVSMGIISDGNSYGVPDDLLYSFPVTIKDKTWKIVEGLPINDFSREKMDLTAKELAEEKETAFEFLSSA,seq_a9f178936fe20187,nadph +fold5_MD_idx000945,test,O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1,MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRVLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV,seq_909cd1752e070bcb,nadph +fold5_WT_idx000945,test,O=CCCC(=O)O,MSQARPATVLGAMEMGRRMDVTSSSASVRAFLQRGHTEIDTAFVYANGQSETILGDLGLGLGRSGCKVKIATKAAPMFGKTLKPADVRFQLETSLKRLQCPRVDLFYLHFPDHGTPIEETLQACHQLHQEGKFVELGLSNYVSWEVAEICTLCKKNGWIMPTVYQGMYNAITRQVETELFPCLRHFGLRFYAFNPLAGGLLTGRYKYQDKDGKNPESRFFGNPFSQLYMDRYWKEEHFNGIALVEKALKTTYGPTAPSMISAAVRWMYHHSQLKGTQGDAVILGMSSLEQLEQNLALVEEGPLEPAVVDAFDQAWNLVAHECPNYFR,seq_ac361b1563c8f534,nadph +fold5_WT_idx000961,test,CO,MADADLDKQVNTAGAWPIATGGYYSQHNSPLAQINKSNVKNVKAAWSFSTGVLNGHEGAPLVIGDMMYVHSAFPNNTYALNLNDPGKIVWQHKPKQDASTKAVMCCDVVDRGLAYGAGQIVKKQANGHLLALDAKTGKINWEVEVCDPKVGSTLTQAPFVAKDTVLMGCSGAELGVRGAVNAFDLKTGELKWRAFATGSDDSVRLAKDFNSANPHYGQFGLGTKTWEGDAWKIGGGTNWGWYAYDPKLNLFYYGSGNPAPWNETMRPGDNKWTMTIWGRDLDTGMAKWGYQKTPHDEWDFAGVNQMVLTDQPVNGKMTPLLSHIDRNGILYTLNRENGNLIVAEKVDPAVNVFKKVDLKTGTPVRDPEFATRMDHKGTNICPSAMGFHNQGVDSYDPESRTLYAGLNHICMDWEPFMLPYRAGQFFVGATLAMYPGPNGPTKKEMGQIRAFDLTTGKAKWTKWEKFAAWGGTLYTKGGLVWYATLDGYLKALDNKDGKELWNFKMPSGGIGSPMTYSFKGKQYIGSMYGVGGWPGVGLVFDLTDPSAGLGAVGAFRELQNHTQMGGGLMVFSL,seq_9dd8d0ac7809322a,nadph +fold5_MD_idx000967,test,O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1,MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHISDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV,seq_f40bbe166b6e28b2,menadione +fold5_MD_idx000970,test,N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21,MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAR,seq_ea99c4c526b136c1,menadione +fold5_MD_idx000973,test,O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1,MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFLIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV,seq_baa428f091413a91,menadione +fold5_WT_idx000989,test,OCc1ccccc1,MSFGALRQLLLIACLALPSLAATNLPTADFDYVVVGAGNAGNVVAARLTEDPDVSVLVLEAGVSDENVLGAEAPLLAPGLVPNSIFDWNYTTTAQAGYNGRSIAYPRGRMLGGSSSVHYMVMMRGSTEDFDRYAAVTGDEGWNWDNIQQFVRKNEMVVPPADNHNTSGEFIPAVHGTNGSVSISLPGFPTPLDDRVLATTQEQSEEFFFNPDMGTGHPLGISWSIASVGNGQRSSSSTAYLRPAQSRPNLSVLINAQVTKLVNSGTTNGLPAFRCVEYAEQEGAPTTTVCAKKEVVLSAGSVGTPILLQLSGIGDENDLSSVGIDTIVNNPSVGRNLSDHLLLPAAFFVNSNQTFDNIFRDSSEFNVDLDQWTNTRTGPLTALIANHLAWLRLPSNSSIFQTFPDPAAGPNSAHWETIFSNQWFHPAIPRPDTGSFMSVTNALISPVARGDIKLATSNPFDKPLINPQYLSTEFDIFTMIQAVKSNLRFLSGQAWADFVIRPFDPRLRDPTDDAAIESYIRDNANTIFHPVGTASMSPRGASWGVVDPDLKVKGVDGLRIVDGSILPFAPNAHTQGPIYLVGKQGADLIKADQ,seq_1b50669e2732c1cb,menadione +fold5_MD_idx000993,test,O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1,MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAN,seq_26ff1be04c621383,menadione +fold5_WT_idx000995,test,COc1ccc(CO)cc1O,MSFGALRQLLLIACLALPSLAATNLPTADFDYVVVGAGNAGNVVAARLTEDPDVSVLVLEAGVSDENVLGAEAPLLAPGLVPNSIFDWNYTTTAQAGYNGRSIAYPRGRMLGGSSSVHYMVMMRGSTEDFDRYAAVTGDEGWNWDNIQQFVRKNEMVVPPADNHNTSGEFIPAVHGTNGSVSISLPGFPTPLDDRVLATTQEQSEEFFFNPDMGTGHPLGISWSIASVGNGQRSSSSTAYLRPAQSRPNLSVLINAQVTKLVNSGTTNGLPAFRCVEYAEQEGAPTTTVCAKKEVVLSAGSVGTPILLQLSGIGDENDLSSVGIDTIVNNPSVGRNLSDHLLLPAAFFVNSNQTFDNIFRDSSEFNVDLDQWTNTRTGPLTALIANHLAWLRLPSNSSIFQTFPDPAAGPNSAHWETIFSNQWFHPAIPRPDTGSFMSVTNALISPVARGDIKLATSNPFDKPLINPQYLSTEFDIFTMIQAVKSNLRFLSGQAWADFVIRPFDPRLRDPTDDAAIESYIRDNANTIFHPVGTASMSPRGASWGVVDPDLKVKGVDGLRIVDGSILPFAPNAHTQGPIYLVGKQGADLIKADQ,seq_1b50669e2732c1cb,menadione +fold5_MD_idx001000,test,O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1,MKQYLELMQKVLDEGTQKNDRTKTGTLSIFGHQMRFNLQDGFPLVTTKRCHLRSIIHELLWFLQGDTNIAYLHENNVTIWDEWADKNGDLGPVYGKQWRAWPTPDGRHIDQITTVLNQLKNDPDSRRIIVSAWNVGELDKMALAPCHAFFQFYVADGKLSCQLYQRSCDVFLGLPFNIASYALLVHMMAQQCDLEVGDFVWTGGDTHLYSNHMDQTHLQLSREPRPLPKLIIKRKPESIFDYRFEDFEIEGYDPHPGIKAPVAI,seq_ed9ae76cc21dfb2b,menadione +fold5_WT_idx001001,test,CCCCO,MKKPLRTSLLMLCLATPLAALAAGVDEAAIRATEQAGGEWLSHGRTYAEQRFSPLKQIDASNVRSLGLAWYMDLDNTRGLEATPLFHDGVIYTSMSWSRVIAVDAASGKELWRYDPEVAKVKARTSCCDAVNRGVALWGDKVYVGTLDGRLIALDAKTGKAIWSQQTTDPAKPYSITGAPRVVKGKVIIGNGGAEYGVRGFVSAYDADTGKLAWRFYTVPGDPALPYEHPELREAAKTWQGDQYWKLGGGGTVWDSMAYDPELDLLYVGTGNGSPWNREVRSPGGGDNLYLSSILAIRPDTGKLAWHYQVTPGDSWDFTATQQITLAELNIDGKPRKVLMQAPKNGFFYVLDRTNGKLISAEKFGKVTWAEKVDLATGRPVEAPGVRYEKEPIVMWPSPFGAHNWHSMSFNPGTGLVYIPYQEVPGVYRNEGKDFVTRKAFNTAAGFADATDVPAAVVSGALLAWDPVKQKAAWKVPYPTHWNGGTLSTAGNLVFQGTAAGQMHAYSADKGEALWQFEAQSGIVAAPMTFELAGRQYVAIMAGWGGVATLTGGESMNLPGMKNRSRLLVFALDGKAQLPPPAPAPAKVERVPQPVTAAPEQVQAGKQLYGQFCSVCHGMGTISGGLIPDLRQSSDATREHFQQIVLQGALKPLGMPSFDDSLKPEEVEQIKLYVMSREYEDYMARHKAAP,seq_14e1d378e4acf30b,menadione +fold5_MD_idx001005,test,N[C@@H](CO)C(=O)O,MLKREMNIADYDAELWQAMEQEKVRQEEHIELIASENYTSPRVMQAQGSQLTNKYAEGYPGKRYYGGCEYVDIVEQLAIDRAKELFGADYANVQPHSGSQANFAVYTALLEPGDTVLGMNLAHGGHLTHGSPVNFSGKLYNIVPYGIDATGHIDYADLEKQAKEHKPKMIIGGFSAYSGVVDWAKMREIADSIGAYLFVDMAHVAGLVAAGVYPNPVPHAHVVTTTTHKTLAGPLGGLILAKGGSEELYKKLNSAVFPGGQGGPLMHVIAGKAVALKEAMEPEFKTYQQQVAKNAKAMVEVFLERGYKVVSGGTDNHLFLVDLVDKNLTGKEADAALGRANITVNKNSVPNDPKSPFVTSGIRVGTPAITRRGFKEAEAKELAGWMCDVLDSINDEAVIERIKGKVLDICARYPVYA,seq_86e764db17b80df3,menadione +fold5_WT_idx001006,test,CCCCCCC(O)C(=O)[O-],MSQNLFNVEDYRKLRQKRLPKMVYDYLEGGAEDEYGVKHNRDVFQQWRFKPKRLVDVSRRSLQAEVLGKRQSMPLLIGPTGLNGALWPKGDLALARAATKAGIPFVLSTASNMSIEDLARQCDGDLWFQLYVIHREIAQGMVLKALHTGYTTLVLTTDVAVNGYRERDLHNRFKIPMSYSAKVVLDGCLHPRWSLDFVRHGMPQLANFVSSQTSSLEMQAALMSRQMDASFNWEALRWLRDLWPHKLLVKGLLSAEDADRCIAEGADGVILSNHGGRQLDCAISPMEVLAQSVAKTGKPVLIDSGFRRGSDIVKALALGAEAVLLGRATLYGLAARGETGVDEVLTLLKADIDRTLAQIGCPDITSLSPDYLQNEGVTNTAPVDHLIGKGTHA,seq_78e02ddde56b7192,phenylglyoxal +fold5_MD_idx001022,test,N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1O,MLNNAMSVVILAAAKGTRMYSDLPKVLHTLAGKAMVQHVIDAANELGAAHVHLVYGHGGDLLKQALKDDNLNWVLQAEQLGTGHAMQQAAPFFADDEDILMLYGDVPLISVETLQRLRDAKPQGGIGLLTVKLDDPTGYGRITRENGKVTGIVEHKDATDEQRQIQEINTGILIANGADMKRWLAKLTNNNAQGEYYITDIIALAYQEGREIVAVHPQRLSEVEGVNNRLQLSRLERVYQSEQAEKLLLAGVMLRDPARFDLRGTLTHGRDVEIDTNVIIEGNVTLGHRVKIGTGCVIKNSVIGDDCEISPYTVVEDANLAAACTIGPFARLRPGAELLEGAHVGNFVEMKKARLGKGSKAGHLTYLGDAEIGDNVNIGAGTITCNYDGANKFKTIIGDDVFVGSDTQLVAPVTVGKGATIAAGTTVTRNVGENALAISRVPQTQKEGWRRPVKKK,seq_e3e4788dfce0bdd3,p-nitrobenzaldehyde +fold5_WT_idx001024,test,COc1ccccc1O,MFVSPKIALFGVASVLSAAHVLSAVAQEARTVSNPPTYILEPITKSRAKLETFAQNRATFPGEVLLDMNVTYLDRQVYNPATARYDRVRLRGYQDARQARPSGADTPLVGPTIDVRPGETVRITLNNMLPQDSTCGIGGGSANTPHCFNGTNLHSHGLWVNPSGNGDNVLVSIRPGVEFQYEYNIPADHPAGTFWYHPHLHGSTALQVSSGMSGALIIRGDRMPTPTETGDLDRLLKQPDGSDIPERVLVLQQIQYACTDSDGGITYDCKPGQVGGIESYDQFGPGSWPASGRFTSINGQVLGQLAPAVAGSIERWRMIHAGVRDTINFEIRRKTGTAALRTLTAADTHRWIDQNCGKDAIPYGVVAQDGLTMAQVQMRQQAVLQPGYRVDALVVLPQAGDYCLVDAAAPAAASVNQIAPSRRLLGIVTAVEGNAVNGEIGTYLQDWLISAAERTMAQDVAGKVIDDLKGEMRLSSFIPHPDIAPGEVTGEQQLVFNIDVKQPGGTFFEIDGKPYDTSRIDRTLPLGGVDEWTLRSDFVSHPFHIHVNPFQIIKIVDAAGNDVSALGANDDGDPQYAGLKNVWKDTLWIKNPGTDPSTSYTITVRTRYQRYIGEFVLHCHILDHEDQGMMQNVRITLPDGHGGTVTGHH,seq_38c8e0a4cffc972e,menadione +fold5_WT_idx001044,test,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MTLLRTPLPVPHGFTTREGGVSEGPFRSLNLSAATGDDPERVAENQRRVLAAFGHPPVAGLRQVHGTEVHPVEGPGLWEGDGLLTRTPGLLLRVGVADCYPLLLYHPKGAVGALHAGWRGVVGGILPKALERLEAVYRLDPTEVHLAIGPGIGGACYQVGEEVVARFAEAGLFTFREDPAAPGKYLLDLEKALLLQARRAGLREERIYRVGLCTHCAPNLFSHRRDRGRTGRMWGLVMLPPR,seq_372399bab5642494,menadiol +fold5_WT_idx001048,test,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MELEKFVDPMPIMKTAIPKKTSKDGDYYEIEMKEFSQKLHRDLNPTRLWGYDGQFPGPTIEVMRGKPARIKWMNNLPDTHFLPIDRSIHHVAHEPEVRTVVHLHGSETTPASDGYPEAWFTKDFAEVGSFFEQETYEYPNDQRAATLWYHDHAMGITRLNVYAGLSGLYIIRDPREEQLNLPKGEFDIPLLIQDRSFNDDGSLFYPAQPANPAPNLPNPSVLPFFVGDTILVNGKVWPYLQVEPRKYRFRILNGSNSRSYQLALDSEAPFYQIASDGGLLRRTVSLQAFDIRPAERIEAIIDFSKFEGQTITLKNNASTDATADVMQFQVVLPLSGEDTSIIPQNLSYIPSLQQNDVKRIRNLKISGTTDEYGRPLLLLNNKLWSDPVEEKPCLGTTEIWSFVNVTNVPHPMHIHLVQFQLLDHRAFNVELYNENGQIELVGPTIPPKINERGWKDTITAPAGQITRVIARFAPFSGYYVWHCHILEHEDYDMMRPFVVIDPKTEKERR,seq_1913344358426518,menadiol +fold5_MD_idx001050,test,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS,MVTFLEKISERAKKLNKTIALPETEDIRTLQAAAKILERGIADIVLVGNEADIKALAGDLDLSKAKIVDPKTYEKKDEYINAFYELRKHKGITLENAAEIMSDYVYFAVMMAKLGEVDGVVSGAAHSSSDTLRPAVQIVKTAKGAALASAFFIISVPDCEYGSDGTFLFADSGMVEMPSVEDVANIAVISAKTFELLVQDVPKVAMLSYSTKGSAKSKLTEATIASTKLAQELAPDIAIDGELQVDAAIVPKVAASKAPGSPVAGKANVFIFPDLNCGNIAYKIAQRLAKAEAYGPITQGLAKPINDLSRGCSDEDIVGAVAITAVQAAAQDK,seq_29f0c0e15e2a3b96,daunorubicin +fold5_MD_idx001069,test,NCCc1c[nH]c2ccccc12,MSTPSVHCLKPSPLHLPSGIPGSPGRQRRHTLPANEFRCLTPEDAAGVFEIEREAFISVSGNCPLNLDEVQHFLTLCPELSLGWFVEGRLVAFIIGSLWDEERLTQESLALHRPRGHSAHLAALAVHRSFRQQGKGSVLLWRYLHHVGAQPAVRRAVLMCEDALVPFYQRFGFHPAGPCAIVVGSLTFTEMHCSLRGHAALRRNSDR,seq_f430f449598efc37,nadph +fold5_WT_idx001070,test,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,GPSTDLVIGNKGFDGGIDSAILR,seq_83de11889cdd5a0d,nadph +fold5_WT_idx001071,test,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,MDRRGFNRRVLLGGAAAATSLSIAPEVAGAAPAAKGITARTAPAGGEVRHLKMYAEKLADGQMGYGFEKGKASVPGPLIEVNEGDTLHIEFTNTMDVRASLHVHGLDYEISSDGTAMNKSDVEPGGTRTYTWRTHKPGRRDDGTWRPGSAGYWHYHDHVVGTEHGTGGIRNGLYGPVIVRRKGDVLPDATHTIVFNDMTINNRKPHTGPDFEATVGDRVEIVMITHGEYYHTFHMHGHRWADNRTGILTGPDDPSRVIDNKITGPADSFGFQIIAGEGVGAGAWMYHCHVQSHSDMGMVGLFLVKKPDGTIPGYEPHEHGGATAKSGESGEPTGGAAAHEHEH,seq_ba92f1c57620ba15,nadph +fold5_WT_idx001073,test,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGEFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTEAPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDPHK,seq_828eec87cec553fd,nadph +fold5_WT_idx001075,test,COc1cccc(OC)c1O,MNTDRRALLKLTAGLLLSPLARGQAPFPEPPVLKSREGLLQVRLKVAPTPVTVAGREARLWTYGGSFPGPTLRVRPGDTVRLELENLLPESTNLHWHGLPISPKVDDPFLEIPPRETWSYVFTVPQDLAGTFWYHPHLHGRVAPQLFAGLAGALVVESPVDGIPELREAEEHLLVLKDLELASGRPAAHTPMDWINGKEGNLLLVNGASRPTLRAGKATLRLRLLNASNARYFLLKLEAHPLYLIASDGGFLEEPYEVPELLLAPGERAEVLVRFQKEGAFRLLALPYDRGVHMMGGMEHMGHGGMAMGTSQRPQTLLTLVAPPRPKPLPLPKALAKLPALSPNQARVTRRITFTEDMMAGRFFINGKTFDHRRVDFRGRVGDLEVWELENQGDMDHPFHLHTHPFQVLSVNGKAFPYRALKDVVNLKAKEVVRLLVPLRNLPGKTVFHCHIVEHEDRGMMGILEVS,seq_fade9b4044077ab6,nadp+ +fold5_WT_idx001076,test,Oc1ccccc1O,MLAFDFFLQASAGSILPLQALAKADPLEVAEPVTAQILPEGEGTTAMLGFMGSTPGPELRARQGEQFDIDVQNRIEEGSAVHWHGARRDDNMDGVPVMTQDLIEPGDEKEYSFAAPDAATIWYHSHQGSAEQVARGTRGPLIVEMGPPDVDHGDLTVLPDWWIIHEDGVLSDEFTNMSGDAHRGYLGNFARASLSPVEEVAGDDRVRSRVINAATDRIFPLGRQGVDGTVVGLDGMTLVSPRQPSDLTLAPAQRADHIMDATSPDPVGFGLISRDGRYFLPAHDVFGSNTARWPFWIVPLLPNLADEPDAKGHVTLTMGTEDTPLHPLPQAGMMSANIWAFNFLEILPDAPFHSPKRGETHRIQLYNDTGFPHGIHLHGHHFAADGADGSLGFLRDTTLVPAGEQRDLNCVFDNPGRWLVHCHMLGMALGGMDTWVPDAPL,seq_e8627e94f5bb13e2,5-amino-6-(5'-phosphoribosylamino)uracil +fold5_MD_idx001084,test,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O,MKDTIVLYPNLGRGHLVSMVELGKLILTHHPSLSITILILTPPTTPSTTTTTLACDSNAQYIATVTATTPSITFHRVPLAALPFNTPFLPPHLLSLELTRHSTQNIAVALQTLAKASNLKAIVIDFMNFNDPKALTENLNNNVPTYFYYTSGASTLALLLYYPTIHPTLIEKKDTDQPLQIQIPGLSTITADDFPNECKDPLSYACQVFLQIAETMMGGAGIIVNTFEAIEEEAIRALSEDATVPPPLFCVGPVISAPYGEEDKGCLSWLNLQPSQSVVLLCFGSMGRFSRAQLKEIAIGLEKSEQRFLWVVRTELGGADDSAEELSLDELLPEGFLERTKEKGMVVRDWAPQAAILSHDSVGGFVTHCGWNSVLEAVCEGVPMVAWPLYAAQKMNRMVMVKEMKVALAVNENKDGFVSSTELGDRVRELMESDKGKEIRQRIFKMKMSAAEAMAEGGTSRASLDKLAKLWKQS,seq_c2fe24181bc05d6a,4-hydroxycinnamyl aldehyde +fold5_MD_idx001096,test,CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O,MSGQGKRLMVMAGGTGGHVFPGLAVAHHLMAQGWQVRWLGTADRMEADLVPKHGIEIDFIRISGLRGKGIKALIAAPLRIFNAWRQARAIMKAYKPDVVLGMGGYVSGPGGLAAWSLGIPVVLAEQNGIAGLTNKWLAKIATKVMQAFPGAFPNAEVVGNPVRTDVLALPLPQQRLAGREGPVRVLVVGGSQGARILNQTMPQVAAKLGDSVTIWHQSGKGSQQSVEQAYAEAGQPQHKVTEFIDDMAAAYAWADVVVCRSGALTVSEIAAAGLPALFVPFQHKDRQQYWNALPLEKAGAAKIIEQPQLSVDAVANTLAGWSRETLLTMAERARAASIPDATERVANEVSRVARA,seq_d0eee1736073d5b7,nadph +fold5_WT_idx001099,test,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MTGITRRRLLSLGAGAAFLTAIRPFDSIAQDAHMGHGAASSATATAGRPLPLPPLIEPDASGVVELKVQTGRHSFEEGSEAASAGINGAYLGPLVRLKNGETVTLSVENGMDEETTLHWHGLFVPSALDGGPHNLIAAGAEWKPKVTVNQPASFNWFHPHLHGNTARQAHMGIAGLMVVTDGKDAERGLPEDYGVDDIPLVLQDRRVIEGDKVYQPDIMDLMHGFRGDKLIVNGVVSPEARVPASIVRLRILNGANARNFHIRLSDNRPLLVIASDGGFIGKPEAVERLTISPGERYEVLVDFSKGEAADLLTYGDDSGGDDLHLMRFVVDSTLRGKITAVPDRLDGPDAADEKLSVKRRSFFFDERMAENMKLMMAKPSADPHAGHNMGNMDMSSMSSAMDHDMHGARTSADAGPALEALTSGVEMAIAGKPFDMDRIDVEAKLGSWEIWDLTTKEMPHPFHIHGASFRILSLNGKAPPAHQSGWKDTALIDGKAEILVHFDREGAKSHPFMFHCHVLEHEDVGMMAQFVTV,seq_ba3c072cc3e5cb56,nadph +fold5_MD_idx001106,test,O=P([O-])([O-])[O-],MENGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYGEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMYEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGMSTVPEVIVARHCGLRVFGFSLIANKVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLPDKAS,seq_3ff8e3529b246572,nadp+ +fold5_MD_idx001107,test,Oc1ncnc2[nH]cnc12,MENGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYGEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMYEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGMSTVPEVIVARHCGLRVFGFSLITNAVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLPDKAS,seq_67a58d2fe5ec4952,glyceraldehyde +fold5_MD_idx001115,test,O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O,MENGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYGEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMFEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGMSTVPEVIVARHCGLRVFGFSLITNKVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLPDKAS,seq_9c91d56a2cc0c1cf,glyceraldehyde +fold5_MD_idx001141,test,O=P([O-])([O-])NP(=O)([O-])[O-],MKPYQRQFIEFALNKQVLKFGEFTLKSGRKSPYFFNAGLFNTGRDLALLGRFYAEALVDSGIEFDLLFGPAYKGIPIATTTAVALAEHHDKDLPYCFNRKEAQDHGEGGSLVGSALQGRVMLVDDVITAGTAIRESMEIIQAHGATLAGVLISLDRQERGRGEISAIQEVERDYGCKVISIITLKDLIAYLEEKPDMAEHLAAVRAYREEFGV,seq_ee76e90ee95a2887,nadph +fold5_WT_idx001148,test,C[n+]1cccc(C(=N)O)c1,MAGKKVLIVYAHQEPKSFNGSLKNVAVDELSRQGCTVTVSDLYAMNLEPRATDKDITGTLSNPEVFNYGVETHEAYKQRSLASDITDEQKKVREADLVIFQFPLYWFSVPAILKGWMDRVLCQGFAFDIPGFYDSGLLQGKLALLSVTTGGTAEMYTKTGVNGDSRYFLWPLQHGTLHFCGFKVLAPQISFAPEIASEEERKGMVAAWSQRLQTIWKEEPIPCTAHWHFGQ,seq_7b6de788c59d8fa7,p-nitrobenzaldehyde +fold5_MD_idx001156,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKIYTKNGDKGQTRIIGKQILYKNDPRVAAYGEVDELNSWVGYTKSLINSHTQVLSNELEEIQQLLFDCGHDLATPADDERHSFKFKQEQPTVWLEEKIDNYTQVVPAVKKAILPGGTQLASALHVARTITRRAERQIVQLMREEQINQDVLIFINRLSDYFFAAARYANYLEQQPDMLYRNSKDVFR,seq_92d963347233f49a,p-nitrobenzaldehyde +fold5_MD_idx001159,test,CC1=C2N=C(C=C3N=C(C(C)=C4N[C@@](C)([C@@H]5N=C1[C@](C)(CCC(O)=NC[C@@H](C)OP(=O)(O)O[C@H]1[C@@H](O)[C@@H]([n+]6c[nH]c7cc(C)c(C)cc76)O[C@@H]1CO)[C@H]5CC(=N)O)[C@@](C)(CC(=N)O)[C@@H]4CCC(=N)[O-])[C@@](C)(CC(=N)O)[C@@H]3CCC(=N)[O-])C(C)(C)[C@@H]2CCC(=N)[O-].[Co],MKIYTKNGDKGQTRIIGKQILYKNDPRVAAYGEVDELNSWVGYTKSLINSHTQVLSNELEEIQQLLFDCGHDLATPADDERHSFKFKQEQPTVWLEEKIDNYTQVVPAVKKFILPGGTQLASALHVARTITRRAERQIVQLMREEQINQDVLIFINRLSDYFFAAARYANYLEQQPDMLYRNSKDVAR,seq_1d4c4f6427cb8da7,2-carboxybenzaldehyde +fold5_MD_idx001162,test,CC1=C2N=C(C=C3N=C(C(C)=C4N[C@@](C)([C@@H]5N=C1[C@](C)(CCC(O)=NC[C@@H](C)OP(=O)(O)O[C@H]1[C@@H](O)[C@@H]([n+]6c[nH]c7cc(C)c(C)cc76)O[C@@H]1CO)[C@H]5CC(=N)O)[C@@](C)(CC(=N)O)[C@@H]4CCC(=N)[O-])[C@@](C)(CC(=N)O)[C@@H]3CCC(=N)[O-])C(C)(C)[C@@H]2CCC(=N)[O-].[Co],MKIYTKNGDKGQTRIIGKQILYKNDPRVAAYGEVDELNSWVGYTKSLINSHTQVLSNELEEIQQLLFDCGHDLATPADDERHSFKFKQEQPTVWLEEKIDNYTQVVPAVKKFILPGGTQLASALHVARTITRRAERQIVQLMREEQINQDVLIFINRLADYFFAAARYANYLEQQPDMLYRNSKDVFR,seq_0d43b5235af6b750,pyridine-2-aldehyde +fold5_MD_idx001166,test,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MDFYYLPGSAPCRAVQMTAAAVGVELNLKLTNLMAGEHMKPEFLKINPQHCIPTLVDNGFALWESRAICTYLAEKYGKDDKLYPKDPQKRAVVNQRLYFDAGTLYQRFADYYYPQIFAKQPANAENEKKMKDAVDFLNTFLDGHKYVAGDSLTIADLTVLATVSTYDVAGFELAKYPHVAAWYERTRKEAPGAAINEAGIEEFRKYFEK,seq_50efaeef76730fee,nadp+ +fold5_WT_idx001171,test,OO,MGTQPARKLRNRVFPHPHNHRKEKPMANDQVPASKCPVMHGANTTGQNGNLNWWPNALNLDILHQHDRKTNPMDDGFNYAEAFQQLDLAAVKQDLHHLMTDSQSWWPADWGHYGGLMIRMAWHAAGTYRIADGRGGAATGNQRFAPLNSWPDNVNLDKARRLLWPIKKKYGNKLSWGDLIILAGTMAYESMGLKVYGFAGGREDIWHPEKDIYWGAEKEWLASSDHRYGSEDRESLENPLAAVQMGLIYVNPEGVDGHPDPLCTAQDVRTTFARMAMNDEETVALTAGGHTVGKCHGNSKAELIGPEPEGADVVEQGLGWHNQNGKGVGRETMSSGIEGAWTTHPTQWDNGYFYMLFNHEWELKKSPAGAWQWEPVNIKEEDKPVDVEDPNIRHNPIMTDADMAMIKDPIYRQISERFYREPDYFAEVFAKAWFKLTHRDLGPKSRYLGPDVPQEDLIWQDPIPPVDYTLSEGEIKELEQQILASGLTVSELVCTAWDSARTFRSSDYRGGANGARIRLEPQKNWPGNEPTRLAKVLAVLENIQANFAKPVSLADLIVLGGGAAIAKAALDGGIEVNVPFLPGRGDATQAMTDAESFTPLEPIHDGYRNWLKQDYAVSPEELLLERTQLMGLTAPEMTVLIGGMRVLGTNHGGTKHGVFTDRVGVLSNDFFVNLTDMAYQWRPAGNNLYEIGDRQTGEVKWTATKVDLVFGSNSILRSYAEVYAQDDNREKFVRDFVAAWTKVMNADRFDLPRG,seq_443ccbc5ad87ec49,4-nitroso-n-phenylaniline +fold5_WT_idx001177,test,OO,MADSRDPASDQMQHWKEQRAAQKADVLTTGAGNPVGDKLNVITVGPRGPLLVQDVVFTDEMAHFDRERIPERVVHAKGAGAFGYFEVTHDITKYSKAKVFEHIGKKTPIAVRFSTVAGESGSADTVRDPRGFAVKFYTEDGNWDLVGNNTPIFFIRDPILFPSFIHSQKRNPQTHLKDPDMVWDFWSLRPESLHQVSFLFSDRGIPDGHRHMNGYGSHTFKLVNANGEAVYCKFHYKTDQGIKNLSVEDAARLSQEDPDYGIRDLFNAIATGKYPSWTFYIQVMTFNQAETFPFNPFDLTKVWPHKDYPLIPVGKLVLNRNPVNYFAEVEQIAFDPSNMPPGIEASPDKMLQGRLFAYPDTHRHRLGPNYLHIPVNCPYRARVANYQRDGPMCMQDNQGGAPNYYPNSFGAPEQQPSALEHSIQYSGEVRRFNTANDDNVTQVRAFYVNVLNEEQRKRLCENIAGHLKDAQIFIQKKAVKNFTEVHPDYGSHIQALLDKYNAEKPKNAIHTFVQSGSHLAAREKANL,seq_21674f408b82abdb,butanal +fold5_MD_idx001180,test,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MGDNIVLYYFDARGKAELIRLIFAYLGIEYTDKRFGVNGDAFVEFKNFKKEKDTPFEQVPILQIGDLILAQSQAIVRYLSKKYNICGESELNEFYADMIFCGVQDIHYKFNNTNLFKQNETTFLNEDLPKWSGYFEKLLKKNHTNNNNDKYYFVGNNLTYADLAVFNLYDDIETKYPSSLKNFPLLKAHNEFISNLPNIKNYITNRKESVF,seq_faa97f057bff2231,benzaldehyde +fold5_MD_idx001184,test,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MPNYKLLYFNMRGRAEIIRYIFAYLDIKYEDHRIEQADWPKIKPTLPFGKIPVLEVEGLTLHQSLAIARYLTKNTDLAGKTELEQCQVDAVVDTLDDFMSLFPWAEENQDLKERTFNDLLTRQAPHLLKDLDTYLGDKEWFIGNYVTWADFYWDIYSTTLLVLKPDLLGIYPRLVSLRNKVQAIPAISAWILKRPQTKL,seq_98b88f6b9e346f63,nad+ +fold5_MD_idx001192,test,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MKLYYKVGAASLAPHIILSEAGLPYELEAVDLKAKKTADGGDYFAVNPRGAVPALEVKPGTVITQNAAILQYIGDHSDVAAFKPAYGSIERARLQEALGFCSDLHAAFSGLFAPNLSEEARAGVIANINRRLGQLEAMLSDKNAYWLGDDFTQPDAYASVIIGWGVGQKLDLSAYPKALKLRERVLARPNVQKAFKEEGLN,seq_707bc665b83cc997,nad+ +fold5_WT_idx001193,test,OO,QLNATFYSGTCPNASAIVRSTIQQAFQSDTRIGASLIRLHFHDCFVDGCDASILLDDSGSIQSEKNAGPNANSARGFNVVDNIKTALENTCPGVVSCSDILALASEASVSLTGGPSWTVLLGRRDSLTANLAGANSAIPSPFEGLSNITSKFSAVGLNTNDLVALSGAHTFGRARCGVFNNRLFNFSGTNGPDPTLNSTLLSSLQQLCPQNGSASTITNLDLSTPDAFDNNYFANLQSNNGLLQSDQELFSTLGSATIAVVTSFASNQTLFFQAFAQSMINMGNISPLTGSNGEIRLDCKKVDGS,seq_dfeac7cf46ca6575,nad+ +fold5_MD_idx001194,test,O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1,MSSSGIVLYGTDLSPCVRTVKLTLNVLNLDYEYKEVNLQAGEHLSEEYVKKNPQHTVPMLDDNGTFIWDSHAIAAYLVDKYAKSDELYPKDLAKRAIVNQRLFFDASVIYASIANVCRPFWINGVTEVPQEKLDAVHQGLKLLEAFLGNSPYLAGDSLTLADLSTGPTVSAVPAAVDIDPATYPKVTAWLDRLNKLPYYKEINEAPAQSYVAFLRSKWTKLGDK,seq_45e6d2568a3c2936,nad+ +fold5_WT_idx001195,test,O=N[O-],MGFSPLISCSAMGALILSCLLLQASNSNAQLRPDFYFRTCPSVFNIIGDIIVDELRTDPRIAASLLRLHFHDCFVRGCDASILLDNSTSFRTEKDAAPNANSARGFGVIDRMKTSLERACPRTVSCADVLTIASQISVLLSGGPWWPVPLGRRDSVEAFFDLANTALPSPFFTLAQLKKAFADVGLNRPSDLVALSGGHTFGRAQCQFVTPRLYNFNGTNRPDPTLDPTYLVQLRALCPQNGNGTVLVNFDVVTPNTFDRQYYTNLRNGKGLIQSDQELFSTPGADTIPLVNLYSSNTFAFFGAFVDAMIRMGNLRPLTGTQGEIRQNCRVVNSRIRGMENDDGVVSSI,seq_8abe96c904c9cd5c,imp +fold5_WT_idx001210,test,CC(C)(OO)c1ccccc1,MVSQETIKHVKDLIAENEIFVASKTYCPYCHAALNTLFEKLKVPRSKVLVLQLNDMKEGADIQAALYEINGQRTVPNIYINGKHIGGNDDLQELRETGELEELLEPILAN,seq_3d0e8781df5bb576,nad+ +fold5_WT_idx001218,test,OCc1ccccc1,MKYFPLFPTLVFAARVVAFPAYASLAGLSQQELDAIIPTLEAREPGLPPGPLENSSAKLVNDEAHPWKPLRPGDIRGPCPGLNTLASHGYLPRNGVATPVQIINAVQEGLNFDNQAAVFATYAAHLVDGNLITDLLSIGRKTRLTGPDPPPPASVGGLNEHGTFEGDASMTRGDAFFGNNHDFNETLFEQLVDYSNRFGGGKYNLTVAGELRFKRIQDSIATNPNFSFVDFRFFTAYGETTFPANLFVDGRRDDGQLDMDAARSFFQFSRMPDDFFRAPSPRSGTGVEVVIQAHPMQPGRNVGKINSYTVDPTSSDFSTPCLMYEKFVNITVKSLYPNPTVQLRKALNTNLDFFFQGVAAGCTQVFPYGRD,seq_b3eac908c7b91ca3,nad+ +fold5_WT_idx001219,test,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MSEFKGCPMGHGAAPQNGDGGDSGDTGNGWHGAQMDFARDMSYGDYLGLDQILSAQHPLSPDHNEMLFIVQHQTTELWMKLMLHELRAARDGVKSDQLQPAFKMLARVSRIMDQLVQAWNVLATMTPPEYSAMRPYLGASSGFQSYQYREIEFILGNKNAAMLRPHAHRPEHLELVETALHTPSMYDEAIRLMARRGFQIDPEVVERDWTQPTQYNASVEAAWLEVYRNPSAHWELYELGEKFVDLEDAFRQWRFRHVTTVERVIGFKRGTGGTEGVSYLRRMLDVVLFPELWKLRTDL,seq_2429e61195e9b14b,nad+ +fold5_MD_idx001225,test,[Mg+2],MMLSATQPLSEKLPAHGCRHVAIIMAGNGRWAKKQGKIRAFGHKAGAKSVRRAVSFAANNGIEALTLYAFSSENWNRPAQEVSALMELFVWALDSEVKSLHRHNVRLRIIGDTSRFNSRLQERIRKSEALTAGNTGLTLNIAANYGGRWDIVQGVRQLAEKVQQGNLQPDQIDEEMLNQHVCMHELAPVDLVIRTGGEHRISNFLLWQIAYAELYFTDVLWPDFDEQDFEGALNAFANRERRFGGTEPGDETA,seq_b65dbe66648cdca2,3alpha-hydroxy-5beta-cholanate +fold5_MD_idx001228,test,CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O,MMLSATQPLSEKLPAHGCRHVAIIMAGNGRWAKKQGKIRAFGHKAGAKSVRRAVSFAANNGIEALTLYAFSSENWNRPAQEVSALMELFVWALDSEVKSLHRHNVRLRIIGDTSRFNSRLQERIRKSEALTAGNTGLTLNIAANYGGRWDIVQGVRQLAEKVQQGNLQPDQIDEEMLNQHVCMHELAPVDLVIRTGGEHRISNFLLWQIAYAELYFTDVLWPDFDEQDFEGALNAFANRERRFGGTEPGDETA,seq_b65dbe66648cdca2,nadph +fold5_MD_idx001237,test,CC(=O)OC[C@H](N)C(=O)O,MASRIAKDVTELIGNTPLVYLNNVAEGCVGRVAAKLEMMEPCSSVKDRIGFSMISDAEKKGLIKPGESVLIEPTSGDTGVGLAFTAAAKGYKLIITMPASMSTERRIILLAFGVELVLTDPAKGMKGAIAKAEEILAKTPNGYMLQQFENPANPKIHYETTGPEIWKGTGGKIDGFVSGIGTGGTITGAGKYLKEQNANVKLYGVEPVESAILSGGKPGPHKIQGIGAGFIPSVLNVDLIDEVVQVSSDESIDMARQLALKEGLLVGISSGAAAAAAIKLAQRPENAGKLFVAIFPSFGERYLSTVLFDATRKEAEAMTFEA,seq_c18d28e1410a3c17,"5alpha-pregnan-3alpha,20alpha-diol" +fold5_WT_idx001254,test,O=C(O)c1cc([O-])ccc1O,MNTAPNTQSTSARAAYYRRIDAFALTPLWESLHALVPKTPTTAIEPALWRYAEVRPLLAESGELISAMEAERRVLILENPALRGQSAITQSLYAGLQLILPGEVAPAHRHSQSALRLVLEGETAFTAVDGERIPMTPGDFIITPAHTWHDHGNTGNDAVVWLDGLDIPLVRFFEAGFAEKAEESVQRVSRAEGDSLARYGSNLVPLDSRRDAAQPSRLCHYPYKHTRAALADLARGDADPHYGHALRFNNPETGHSPMPTIGTFIQLLPAGFETRTRRSTDSTIVCCLEGGGTAQVGERTFQFAQNDIFVIPSWSALRLQAGPETVLFSYSDRPVQQALGLWKEERI,seq_2a97776cf82e4df7,4-androsten-3alpha-ol-17-one +fold5_MD_idx001257,test,CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O,MSWIKEGELSLWERFCANIIKAGPMPKHIAFIMDGNRRYAKECQVERQEGHSQGFNKLAETLRWCLNLGILEVTVYAFSIENFKRSKSEVDGLMDLARQKFSRLMEEKEKLQKHGVCIRVLGDLHLLPLDLQELIAQAVQATKNYNKCFLNVCFAYTSRHEISNAVREMAWGVEQGLLDPSDISESLLDKCLYTNRSPHPDILIRTSGEVRLSDFLLWQTSHSCLVFQPVLWPEYTFWNLFEAILQFQMNHSVLQKARDMYAEERKRQQLERDQATVTEQLLREGLQASGDAQLRRTRLHKLSARREERVQGFLQALELKRADWLARLGTASA,seq_b557cfd328ca3cc9,estrone +fold5_MD_idx001258,test,CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O,MTGLYELVWRVLHALLCLHRTLTSWLRVRFGTWNWIWRRCCRAASAAVLAPLGFTLRKPPAVGRNRRHHRHPRGGSCLAAAHHRMRWRADGRSLEKLPVAMGLVITEVEQEPSFSDIASLVVWCMAVGISYISVYDHQGIFKRNNSRLMDEILKQQQELLGLDCSKYSPEFANSNDKDDQVLNCHLAVKVLSPEDGKADIVRAAQDFCQLVAQKQKRPTDLDVDTLASLLSSNGCPDPDLVLKFGPVDSTLGFLPWHIRLTEIVSLPSHLNISYEDFFSALRQYAACEQRLGK,seq_d3c87c514c638ea5,(1s)-(+)-camphorquinone +fold5_MD_idx001260,test,C=C(C)CCOP(=O)(O)OP(=O)(O)O,MTGLYELVWRVLHALLCLHRTLTSWLRVRFGTWNWIWRRCCRAASAAVLAPLGFTLRKPPAVGRNRRHHRHPRGGSCLAAAHHRMRWRADGRSLEKLPVHMGLVITEVEQEPSFSDIASLVVWCMAVGISYISVYDHQGIFKRNNSRLMDEILKQQQELLGLDCSKYSPEFANSNDKDDQVLNCHLAVKVLSPEDGKADIVRAAQDFCQLVAQKQKRPTDLDVDTLASLLSSNGCPDPDLVLKFGPVDSTLGFLPWHIRLTEIVSLPSHLNISYEDFFSALRQYAACEQRLAK,seq_b7230b9b0a16fb23,p-nitrobenzaldehyde +fold5_WT_idx001261,test,N[C@H](Cc1c[nH]c2ccccc12)C(=O)O,MAHAMENSWTISKEYHIDEEVGFALPNPQENLPDFYNDWMFIAKHLPDLIESGQLRERVEKLNMLSIDHLTDHKSQRLARLVLGCITMAYVWGKGHGDVRKVLPRNIAVPYCQLSKKLELPPILVYADCVLANWKKKDPNKPLTYENMDVLFSFRDGDCSKGFFLVSLLVEIAAASAIKVIPTVFKAMQMQERDTLLKALLEIASCLEKALQVFHQIHDHVNPKAFFSVLRIYLSGWKGNPQLSDGLVYEGFWEDPKEFAGGSAGQSSVFQCFDVLLGIQQTAGGGHAAQFLQDMRRYMPPAHRNFLCSLESNPSVREFVLSKGDAGLREAYDACVKALVSLRSYHLQIVTKYILIPASQQPKENKTSEDPSKLEAKGTGGTDLMNFLKTVRSTTEKSLLKEG,seq_5516be6b3a2d19bb,p-nitrobenzaldehyde +fold5_WT_idx001263,test,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MLPPVPALADYGISPDHGFLPPEPPLDVLPDPFYARWEWMVSNLQSLLLSRRIRDVVDQMPILSTSYLQSEGEWRRAYVVLGFILHGYVWGGSKPSERIPPQITIPLLEVCKHLELPPVATYAGVCLWNYRSIFPEEAADDVSNLSCLNTFTGSLDEQWFYLISVAIEARGAPSLSLALQAIAAARAGNSLVVTESLQKLAEVIDEVGALLERMYENCDPYVFYHRIRPYLAGSKNMADAGLPHGLLYDDGSTKPEYRQYGGGSNAQSSLIQFWDIALGVEHRPTGETRSETDKDDKEGVTGAPRHGFIHEMRSYMPGPHRRFLEHVSTVANIREYVEARRSDKALCIAYDACLSMLRTLRDKHIQMVSRYIIIPSRDAKGRAPRSSSPRRHAATTNLANTRNSDGKNKKLRGTGGTALIPFLKQARDETGEPAIDAWARRLLSNAPTEASFAALSKVGEHPDGHLQVVGLSGTWAADDSEGGICHW,seq_0a1a2326836f1d2d,4-nitroacetophenone +fold5_MD_idx001269,test,CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O,MNLEKINELTAQDMAGVNAAILEQLNSDVQLINQLGYYIVSGGGKRIRPMIAVLAARAVGYEGNAHVTIAALIEFIATATLLHDDVVDESDMRRGKATANAAFGNAASVLVGDFIYTRAFQMMTSLGSLKVLEVMSEAVNVIAEGEVLQLMNVNDPDITEENYMRVIYSKTARLFEAAAQCSGILAGCTPEEEKGLQDYGRYLGTAFQLIDDLLDYNADGEQLGKNVGDDLNEGKPTLPLLHAMHHGTPEQAQMIRTAIEQGNGRHLLEPVLEAMNACGSLEWTRQRAEEEADKAIAALQVLPDTPWREALIGLAHIAVQRDR,seq_dc1795e76f1aa873,nadh +fold5_WT_idx001277,test,Cn1cc(C[C@H](N)C(=O)O)c2ccccc21,MEPHRPNVKTAVPLSLESYHISEEYGFLLPDSLKELPDHYRPWMEIANKLPQLIDAHQLQAHVDKMPLLSCQFLKGHREQRLAHLVLSFLTMGYVWQEGEAQPAEVLPRNLALPFVEVSRNLGLPPILVHSDLVLTNWTKKDPDGFLEIGNLETIISFPGGESLHGFILVTALVEKEAVPGIKALVQATNAILQPNQEALLQALQRLRLSIQDITKTLGQMHDYVDPDIFYAGIRIFLSGWKDNPAMPAGLMYEGVSQEPLKYSGGSAAQSTVLHAFDEFLGIRHSKESGDFLYRMRDYMPPSHKAFIEDIHSAPSLRDYILSSGQDHLLTAYNQCVQALAELRSYHITMVTKYLITAAAKAKHGKPNHLPGPPQALKDRGTGGTAVMSFLKSVRDKTLESILHPRG,seq_66155daa3f60000a,glyceraldehyde +fold5_WT_idx001291,test,C=[N+]([O-])OCC,MHFPGHSSKKEESAQAALTKLNSWFPTTKNPVIISAPMYLIANGTLAAEVSKAGGIGFVAGGSDFRPGSSHLTALSTELASARSRLGLTDRPLTPLPGIGVGLILTHTISVPYVTDTVLPILIEHSPQAVWLFANDPDFEASSEPGAKGTAKQIIEALHASGFVVFFQVGTVKDARKAAADGADVIVAQGIDAGGHQLATGSGIVSLVPEVRDMLDREFKEREVVVVAAGGVADGRGVVGALGLGAEGVVLGTRFTVAVEASTPEFRRKVILETNDGGLNTVKSHFHDQINCNTIWHNVYDGRAVRNASYDDHAAGVPFEENHKKFKEAASSGDNSRAVTWSGTAVGLIKDQRPAGDIVRELREEAKERIKKIQAFAA,seq_71187de82e7fd6f7,nadph +fold5_MD_idx001303,test,N[C@@H](Cc1ccc(O)cc1)C(=O)O,MDSYVIQTDVDDSLSSVLDVHVNIGGRNSVQGRKKGRKARWDVRPSDMSNKTFSPIRAIVDNMKVQPNPNKTVISLSIGDPTVFGNLPTDPEVTQAMKDALDSGKYNGYAPSIGYLSSREEVASYYHCHEAPLEAKDVILTSGCSQAIELCLAVLANPGQNILIPRPGFSLYRTLAESMGIEVKLYNLLPEKSWEIDLKQLESLIDEKTACLVVNNPSNPCGSVFSKRHLQKILAVAERQCVPILADEIYGDMVFSDCKYEPLANLSTNVPILSCGGLAKRWLVPGWRLGWILIHDRRDIFGNEIRDGLVKLSQRILGPCTIVQGALKSILQRTPQEFYHDTLSFLKSNADLCYGALAAIPGLQPVRPSGAMYLMVGIEMEHFPEFENDVEFTERLIAEQAVHCLPATCFEYPNFFRVVITVPEVMMLEACSRIQEFCEQHYHCAEGSQEECDK,seq_5a0feec279d152cc,nadph +fold5_MD_idx001305,test,O=C(O)CCC(=O)C(=O)O,MDSYVIQTDVDDSLSSVLDVHVNIGGRNSVQGRKKGRKARWDVRPSDMSNKTFSPIRAIVDNMKVQPNPNKTVISLSIGDPTVFGNLPTDPEVTQAMKDALDSGKYNGYAPSIGYLSSREEVASYYHCHEAPLEAKDVILTSGCSQAIELCLAVLANPGQNILIPRPGFSLYRTLAESMGIEVKLYNLLPEKSWEIDLKQLESLIDEKTACLVVNNPSNPCGSVFSKRHLQKILAVAERQCVPILADEIYGDMVFSDCKYEPLANLSTNVPILSCGGLAKRWLVPGWRLGWILIHDRRDIFGNEIRDGLVKLSQRILGPCTIVQGALKSILQRTPQEFYHDTLSFLKSNADLCYGALAAIPGLQPVRPSGAMYLMVGIEMEHFPEFENDVEFTERLIAEQAVHCLPATCFEYPNFFRVVITVPEVMMLEACSRIQEFCEQHYHCAEGSQEECDK,seq_5a0feec279d152cc,nadph +fold5_WT_idx001305,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MLDAQTIATVKATIPLLVETGPKLTAHFYDRMFTHNPELKEIFNMSNQRNGDQREALFNAIAAYASNIENLPALLPAVEKIAQKHTSFQIKPEQYNIVGEHLLATLDEMFSPGQEVLDAWGKAYGVLANVFINREAEIYNENASKAGGWEGTRDFRIVAKTPRSALITSFELEPVDGGAVAEYRPGQYLGVWLKPEGFPHQEIRQYSLTRKPDGKGYRIAVKREEGGQVSNWLHNHANVGDVVKLVAPAGDFFMAVADDTPVTLISAGVGQTPMLAMLDTLAKAGHTAQVNWFHAAENGDVHAFADEVKELGQSLPRFTAHTWYRQPSEADRAKGQFDSEGLMDLSKLEGAFSDPTMQFYLCGPVGFMQFTAKQLVDLGVKQENIHYECFGPHKVL,seq_8192b12c22d0a631,nadph +fold5_MD_idx001306,test,N[C@@H](CCC(=O)O)C(=O)O,MDSYVIQTDVDDSLSSVLDVHVNIGGRNSVQGRKKGRKARWDVRPSDMSNKTFNPIRAIVDNMKVQPNPNKTVISLSIGDPTVFGNLPTDPEVTQAMKDALDSGKYNGYAPSIGYLSSREEVASYYHCHEAPLEAKDVILTSGCSQAIELCLAVLANPGQNILIPRPGFSLYRTLAESMGIEVKLYNLLPEKSWEIDLKQLESLIDEKTACLVVNNPSNPCGSVFSKRHLQKILAVAERQCVPILADEIYGDMVFSDCKYEPLANLSTNVPILSCGGLAKRWLVPGWRLGWILIHDRRDIFGNEIRDGLVKLSQKILGPCTIVQGALKSILQRTPQEFYHDTLSFLKSNADLCYGALAAIPGLQPVRPSGAMYLMVGIEMEHFPEFENDVEFTERLIAEQAVHCLPATCFEYPNFFRVVITVPEVMMLEACSRIQEFCEQHYHCAEGSQEECDK,seq_6dbf05061920d69a,nadph +fold5_WT_idx001308,test,O=O,MLAEKTRSIIKATVPVLEQQGTVITRTFYKNMLTEHTELLNIFNRTNQKVGAQPNALATTVLAAAKNIDDLSVLMDHVKQIGHKHRALQIKPEHYPIVGEYLLKAIKEVLGDAATPEIINAWGEAYQAIADIFITVEKKMYEEALWPGWKPFDITAKEYVASDIVEFTVKPKFGSGIELESLPITPGQYITVNTHPIRQENQYDALRHYSLCSASTKNGLRFAVKMEAARENFPAGLVSEYLHKDAKVGDEIKLSAPAGDFAINKELIHQNEVPLVLLSSGVGVTPLLAMLEEQVKCNPNRPIYWIQSSYDEKTQAFKKHVDELLAECANVDKIIVHTDTEPLINAAFLKEKSPAHADVYTCGSLAFMQAMIGHLKELEHRDDMIHYEPFGPKMSTVQV,seq_21f4b2c4c5c1c377,nadph +fold5_WT_idx001311,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MLTQKTKDIVKATAPVLAEHGYDIIKCFYQRMFEAHPELKNVFNMAHQEQGQQQQALARAVYAYAENIEDPNSLMAVLKNIANKHASLGVKPEQYPIVGEHLLAAIKEVLGNAATDDIISAWAQAYGNLADVLMGMESELYERSAEQPGGWKGWRTFVIREKRPESDVITSFILEPADGGPVVNFEPGQYTSVAIDVPALGLQQIRQYSLSDMPNGRSYRISVKREGGGPQPPGYVSNLLHDHVNVGDQVKLAAPYGSFHIDVDAKTPIVLISGGVGLTPMVSMLKVALQAPPRQVVFVHGARNSAVHAMRDRLREAAKTYENLDLFVFYDQPLPEDVQGRDYDYPGLVDVKQIEKSILLPDADYYICGPIPFMRMQHDALKNLGIHEARIHYEVFGPDLFAE,seq_cf473be8e1154736,nadph +fold5_MD_idx001313,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MQEIIDQFAIDKEKMEIIVSKLLEEMENGLQDKPSTLQMLPTYAPIPTGKEVGTFMGIDVGGTNLRVLLLEIPEPGVRGELKSVECIMPKTSTTVDQFFGFIAQKIKEFVENNNLKEKEIKAGLTFSFAVEQIAIDKGIQQSWSKGWDVKESIGKDIVEIFHNQLAKINVNNIRIVAFINDTVGTFANLAYDDASCGMGLIFGTGTNGCYIEKTSNFAASKLKSVYKEDYMIVNTEWGGLQFPELGLNRFDDMINDVSVNKDQQRYEKMSSGIYMGWLARLAIRELIEKKVIFERYADAEVFSNSPDDTQFNDKKKYSSRHTEIVEDTSPELSRVDTILKSLGVNDSTLEERKILKAITEAVVKRAAYLSAAATVALYRKMVPYMKERTTAGIDGTVYEKSVPFKRFYLEAIRLLQPKENFTCQLSKDGSGLGAVIVAAAVACKH,seq_8af87ea2b5fe5689,nadph +fold5_WT_idx001314,test,O=O,MTLSEDTLRAVEATAGLIAAQGIEFTRAFYERMLTKNEELKNIFNLAHQRTLRQPKALLDSLVAYALNIRRINELYELKGKGLPVPPEHWAELQGFFSAAERVANKHTSFGIQPAQYQIVGAHLLATIEDRITKDKDILAEWAKAYQFLADLFIKREEEIYAATEGCKGGWRQTRTFRVEEKTRVNEIICKFRLVPAEEGAGVVEHRPGQYLAIFVRSPEHFQHQQIRQYSIISAPNSAYYEIAVHRDEKGTVSRYLHDYVSTGDLLEVAPPYGDFFLRYLEADEQAPADTQASQEFQMLQSGAINFAAEKTMPIVLISGGIGQTPLLSMLRFLAQKEGKETARPIFWIHAAHNSRVRAFKEEVDAIRETALPSLRVVTFLSEVRATDREGEDYDFAGRINLDRISELTKLEADNANPHYFFVGPTGFMTAVEEQLKTKSVPNSRIHFEMFGPFKASH,seq_22e72b2633f3c68d,nadph +fold5_MD_idx001316,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MIASHLLAYFFTELNHDQVQKVDQYLYHMRLSDETLLEISKRFRKEMEKGLGATTHPTAAVKMLPTFVRSTPDGTEHGEFLALDLGGTNFRVLWVKVTDNGLQKVEMENQIYAIPEDIMRGSGTQLFDHIAECLANFMDKLQIKDKKLPLGFTFSFPCHQTKLDESFLVSWTKGFKSSGVEGRDVVALIRKAIQRRGDFDIDIVAVVNATVGTMMTCGYDDHNCEIGLIVGTGSNACYMEEMRHIDMVEGDEGRMCINMEWGAFGDDGSLNDIRTEFDQEIDMGSLNPGKQLFEKMISGMYMGELVRLILVKMAKEELLFGGKLSPELLNTGRFETKDISDIEGEKDGIRKAREVLMRLGLDPTQEDCVATHRICQIVSTRSASLCAATLAAVLQRIKENKGEERLRSTIGVDGSVYKKHPHFAKRLHKTVRRLVPGCDVRFLRSEDGSGKGAAMVTAVAYRLADQHRARQKTLEHLQLSHDQLLEVKRRMKVEMERGLSKETHASAPVKMLPTYVCATPDGTEKGDFLALDLGGTNFRVLLVRVRNGKWGGVEMHNKIYAIPQEVMHGTGDELFDHIVQCIADFLEYMGMKGVSLPLGFTFSFPCQQNSLDESILLKWTKGFKASGCEGEDVVTLLKEAIHRREEFDLDVVAVVNDTVGTMMTCGFEDPHCEVGLIVGTGSNACYMEEMRNVELVEGEEGRMCVNMEWGAFGDNGCLDDFRTEFDVAVDELSLNPGKQRFEKMISGMYLGEIVRNILIDFTKRGLLFRGRISERLKTRGIFETKFLSQIESDCLALLQVRAILQHLGLESTCDDSIIVKEVCTVVARRAAQLCGAGMAAVVDRIRENRGLDALKVTVGVDGTLYKLHPHFAKVMHETVKDLAPKCDVSFLQSEDGSGKGAALITAVACRIREAGQR,seq_20c5bfa73c50cda4,nadph +fold5_WT_idx001319,test,Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C,MDDRLFRNAMGKFATGVTVITTELNGAVHGMTANAFMSVSLNPKLVLVSIGEKAKMLEKIQQSKKYAVNILSQDQKVLSMNFAGQLEKPVDVQFEELGGLPVIKDALAQISCQVVNEVQAGDHTLFIGEVTDIKITEQDPLLFFSGKYHQLAQNEKVETSS,seq_be6e4b31ba01facc,nadph +fold5_WT_idx001333,test,CCCC(=O)c1ccccc1,MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFARTTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGKRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG,seq_71dfe7119ee469ec,nadph +fold5_WT_idx001338,test,CC(=O)CC(C)=O,MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFARTTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGKRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG,seq_71dfe7119ee469ec,nadph +fold5_MD_idx001342,test,N=c1nc(O)c2ncn(COC(CO)CO)c2[nH]1,MASYPCHQHASAFDQAARSRGHSNRRTALRPRRQQEATEVRLEQKMPTLLRVYIDGPHGMGKTTTTQLLVALGSRDDIVYVPEPMTYWQVLGASETIANIYTTQHRLDQGEISAGDAAVVMTSAEITMGMPYAVTDAVLAPHIGGEAGSSHAPPPALTLIFDRHPIAALLCYPAARYLMGSMTPQAVLAFVALIPPTLPGTNIVLGALPEDRHIDRLAKRQRPGERLDLAMLAAIRRVYGLLANTVRYLQGGGSWREDWGQLSGTAVPPQGAEPQSNAGPRPHIGDTLFTLFRAPELLAPNGDLYNVFAWALDVLAKRLRPMHVFILDYDQSPAGCRDALLQLTSGMVQTHVTTPGSIPTICDLARTFAREMGEAN,seq_82ed93d344711368,nadph +fold5_WT_idx001347,test,O=O,MTATDNARQVTIIGAGLAGTLVARLLARNGWQVNLFERRPDPRIETGARGRSINLALAERGAHALRLAGLEREVLAEAVMMRGRMVHVPGTPPNLQPYGRDDSEVIWSINRDRLNRILLDGAEAAGASIHFNLGLDSVDFARQRLTLSNVSGERLEKRFHLLIGADGCNSAVRQAMASVVDLGEHLETQPHGYKELQITPEASAQFNLEPNALHIWPHGDYMCIALPNLDRSFTVTLFLHHQSPAAQPASPCFAQLVDGHAARRFFQRQFPDLSPMLDSLEQDFEHHPTGKLATLRLTTWHVGGQAVLLGDAAHPMVPFHGQGMNCALEDAVALAEHLQSAADNASALAAFTAQRQPDALAIQAMALENYVEMSSKVASPTYLLERELGQIMAQRQPTRFIPRYSMVTFSRLPYAQAMARGQIQEQLLKFAVANHSDLTSINLDAVEHEVTRCLPPLSHLC,seq_7b968d49674d4b9b,nadph +fold5_WT_idx001350,test,O=c1ccc2ccccc2o1,MLASGMLLVALLVCLTVMVLMSVWQQRKSKGKLPPGPTPLPFIGNYLQLNTEQMYNSLMKISERYGPVFTIHLGPRRVVVLCGHDAVREALVDQAEEFSGRGEQATFDWVFKGYGVVFSNGERAKQLRRFSIATLRDFGVGKRGIEERIQEEAGFLIDALRGTGGANIDPTFFLSRTVSNVISSIVFGDRFDYKDKEFLSLLRMMLGIFQFTSTSTGQLYEMFSSVMKHLPGPQQQAFQLLQGLEDFIAKKVEHNQRTLDPNSPRDFIDSFLIRMQEEEKNPNTEFYLKNLVMTTLNLFIGGTETVSTTLRYGFLLLMKHPEVEAKVHEEIDRVIGKNRQPKFEDRAKMPYMEAVIHEIQRFGDVIPMSLARRVKKDTKFRDFFLPKGTEVYPMLGSVLRDPSFFSNPQDFNPQHFLNEKGQFKKSDAFVPFSIGKRNCFGEGLARMELFLFFTTVMQNFRLKSSQSPKDIDVSPKHVGFATIPRNYTMSFLPR,seq_650b84889b6e0322,nadph +fold5_WT_idx001353,test,CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,MDPVVVLVLGLCCLLLLSIWKQNSGRGKLPPGPTPFPIIGNILQIDAKDISKSLTKFSECYGPVFTVYLGMKPTVVLHGYEAVKEALVDLGEEFAGRGSVPILEKVSKGLGIAFSNAKTWKEMRRFSLMTLRNFGMGKRSIEDRIQEEARCLVEELRKTNASPCDPTFILGCAPCNVICSVIFHNRFDYKDEEFLKLMESLNENVRILSSPWLQVYNNFPALLDYFPGIHKTLLKNADYIKNFIMEKVKEHQKLLDVNNPRDFIDCFLIKMEQENNLEFTLESLVIAVSDLFGAGTETTSTTLRYSLLLLLKHPEVAARVQEEIERVIGRHRSPCMQDRSRMPYTDAVIHEIQRFIDLLPTNLPHAVTRDVRFRNYFIPKGTDIITSLTSVLHDEKAFPNPKVFDPGHFLDESGNFKKSDYFMPFSAGKRMCVGEGLARMELFLFLTSILQNFKLQSLVEPKDLDITAVVNGFVSVPPSYQLCFIPI,seq_c0177a2a692ec575,nadph +fold5_WT_idx001354,test,CC1(C)[C@H]2CC[C@]1(C)C(=O)C2,MLASGMLLVALLVCLTVMVLMSVWQQRKSKGKLPPGPTPLPFIGNYLQLNTEQMYNSLMKISERYGPVFTIHLGPRRVVVLCGHDAVREALVDQAEEFSGRGEQATFDWVFKGYGVVFSNGERAKQLRRFSIATLRDFGVGKRGIEERIQEEAGFLIDALRGTGGANIDPTFFLSRTVSNVISSIVFGDRFDYKDKEFLSLLRMMLGIFQFTSTSTGQLYEMFSSVMKHLPGPQQQAFQLLQGLEDFIAKKVEHNQRTLDPNSPRDFIDSFLIRMQEEEKNPNTEFYLKNLVMTTLNLFIGGTETVSTTLRYGFLLLMKHPEVEAKVHEEIDRVIGKNRQPKFEDRAKMPYMEAVIHEIQRFGDVIPMSLARRVKKDTKFRDFFLPKGTEVYPMLGSVLRDPSFFSNPQDFNPQHFLNEKGQFKKSDAFVPFSIGKRNCFGEGLARMELFLFFTTVMQNFRLKSSQSPKDIDVSPKHVGFATIPRNYTMSFLPR,seq_650b84889b6e0322,nadph +fold5_WT_idx001358,test,CCOc1ccc2c(C(F)(F)F)cc(=O)oc2c1,MELSVLLFLALLTGLLLLLVQRHPNTHDRLPPGPRPLPLLGNLLQMDRRGLLKSFLRFREKYGDVFTVHLGPRPVVMLCGVEAIREALVDKAEAFSGRGKIAMVDPFFRGYGVIFANGNRWKVLRRFSVTTMRDFGMGKRSVEERIQEEAQCLIEELRKSKGALMDPTFLFQSITANIICSIVFGKRFHYQDQEFLKMLNLFYQTFSLISSVFGQLFELFSGFLKYFPGAHRQVYKNLQEINAYIGHSVEKHRETLDPSAPKDLIDTYLLHMEKEKSNAHSEFSHQNLNLNTLSLFFAGTETTSTTLRYGFLLMLKYPHVAERVYREIEQVIGPHRPPELHDRAKMPYTEAVIYEIQRFSDLLPMGVPHIVTQHTSFRGYIIPKDTEVFLILSTALHDPHYFEKPDAFNPDHFLDANGALKKTEAFIPFSLGKRICLGEGIARAELFLFFTTILQNFSMASPVAPEDIDLTPQECGVGKIPPTYQIRFLPR,seq_a0f7fcbf3d000745,nadph +fold5_MD_idx001369,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKKTKIVCTIGPKTESEEMLAKMLDAGMNVMRLNFSHGDYAEHGQRIQNLRNVMSKTGKTAAILLDTKGPEIRTMKLEGGNDVSLKAGQTFTFTTDKSVIGNSEMVAVTYEGFTTDLSVGNTVLVDDGLIGMEVTAIEGNKVICKVLNNGDLGENKGVNLPGVSIALPALAEKDKQDLIFGCEQGVDFVAASFIRKRSDVIEIREHLKAHGGENIHIISKIENQEGLNNFDEILEASDGIMVARGDLGVEIPVEEVIFAQKMMIEKCIRARKVVITATQMLDSMIKNPRPTRAEAGDVANAILDGTDAVMLSGESAKGKYPLEAVSIMATICERTDRVMNSRLEFNNDNRKLRITEAVCRGAVETAEKLDAPLIVVATQGGQSARAVRKYFPDATILALTTNEKTAHQLVLSKGVVPQLVKEITSTDDFYRLGKELALQSGLAHKGDVVVMVSGALVPSGTTNTASVHVL,seq_4af17645819ca0d7,d-xylose +fold5_WT_idx001381,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MEFSLLLLLAFLAGLLLLLFRGHPKAHGRLPPGPSPLPVLGNLLQMDRKGLLRSFLRLREKYGDVFTVYLGSRPVVVLCGTDAIREALVDQAEAFSGRGKIAVVDPIFQGYGVIFANGERWRALRRFSLATMRDFGMGKRSVEERIQEEARCLVEELRKSKGALLDNTLLFHSITSNIICSIVFGKRFDYKDPVFLRLLDLFFQSFSLISSFSSQVFELFPGFLKHFPGTHRQIYRNLQEINTFIGQSVEKHRATLDPSNPRDFIDVYLLRMEKDKSDPSSEFHHQNLILTVLSLFFAGTETTSTTLRYGFLLMLKYPHVTERVQKEIEQVIGSHRPPALDDRAKMPYTDAVIHEIQRLGDLIPFGVPHTVTKDTQFRGYVIPKNTEVFPVLSSALHDPRYFETPNTFNPGHFLDANGALKRNEGFMPFSLGKRICLGEGIARTELFLFFTTILQNFSIASPVPPEDIDLTPRESGVGNVPPSYQIRFLAR,seq_adc89de3d714860d,3-fluoro-d-glucose +fold5_WT_idx001384,test,CCOc1ccc2ccc(=O)oc2c1,MGDSHVDTSSTVSEAVAEEVSLFSMTDMILFSLIVGLLTYWFLFRKKKEEVPEFTKIQTLTSSVRESSFVEKMKKTGRNIIVFYGSQTGTAEEFANRLSKDAHRYGMRGMSADPEEYDLADLSSLPEIDNALVVFCMATYGEGDPTDNAQDFYDWLQETDVDLSGVKFAVFGLGNKTYEHFNAMGKYVDKRLEQLGAQRIFELGLGDDDGNLEEDFITWREQFWPAVCEHFGVEATGEESSIRQYELVVHTDIDAAKVYMGEMGRLKSYENQKPPFDAKNPFLAAVTTNRKLNQGTERHLMHLELDISDSKIRYESGDHVAVYPANDSALVNQLGKILGADLDVVMSLNNLDEESNKKHPFPCPTSYRTALTYYLDITNPPRTNVLYELAQYASEPSEQELLRKMASSSGEGKELYLSWVVEARRHILAILQDCPSLRPPIDHLCELLPRLQARYYSIASSSKVHPNSVHICAVVVEYETKAGRINKGVATNWLRAKEPAGENGGRALVPMFVRKSQFRLPFKATTPVIMVGPGTGVAPFIGFIQERAWLRQQGKEVGETLLYYGCRRSDEDYLYREELAQFHRDGALTQLNVAFSREQSHKVYVQHLLKQDREHLWKLIEGGAHIYVCGDARNMARDVQNTFYDIVAELGAMEHAQAVDYIKKLMTKGRYSLDVWS,seq_4e097485fc20c28d,methylglyoxal +fold5_WT_idx001387,test,C=C(C)[C@@H]1CC=C2CCC[C@@H](C)[C@@]2(C)C1,MQFFSLVSIFLFLSFLFLLRKWKNSNSQSKKLPPGPWKIPILGSMLHMIGGEPHHVLRDLAKKYGPLMHLQLGEISAVVVTSRDMAKEVLKTHDVVFASRPKIVAMDIICYNQSDIAFSPYGDHWRQMRKICVMELLNAKNVRSFSSIRRDEVVRLIDSIRSDSSSGELVNFTQRIIWFASSMTCRSAFGQVLKGQDIFAKKIREVIGLAEGFDVVDIFPTYKFLHVLSGMKRKLLNAHLKVDAIVEDVINEHKKNLAAGKSNGALGGEDLIDVLLRLMNDTSLQFPITNDNIKAVIVDMFAAGTETSSTTTVWAMAEMMKNPSVFTKAQAEVREAFRDKVSFDENDVEELKYLKLVIKETLRLHPPSPLLVPRECREDTDINGYTIPAKTKVMVNVWALGRDPKYWDDAESFKPERFEQCSVDFFGNNFEFLPFGGGRRICPGMSFGLANLYLPLAQLLYHFDWKLPTGIMPRDLDLTELSGITIARKGGLYLNATPYQPSRE,seq_795d9a4df3794d93,methylglyoxal +fold5_MD_idx001387,test,O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1,MTEPIFMVGARGCGKTTVGRELARALGYEFVDTDIFMQHTSGMTVADVVAAEGWPGFRRRESEALQAVATPNRVVATGGGMVLLEQNRQFMRAHGTVVYLFAPAEELALRLQASPQAHQRPTLTGRPIAEEMEAVLREREALYQDVAHYVVDATQPPAAIVSELMQTMRLPAA,seq_4d4ba961fb5b7060,methylglyoxal +fold5_WT_idx001396,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MISYVAGALLLAFGLALISVWKFAGGKHRGAKYPNSLPCLPFIGSLLHIGNHLPPHILFCKLQEKYGSLYSFRMGSHYIVIVNHHEHAKEVLLKKGKTFGGRPRAVTTDILTRNAKDIAFANYSPSWKFHRKVVHAALSMFGEGTVAIEKIISREATSLCQSLISFQDNPLDMAPELTRAVTNVVCALCFNTRYKRCDPEFEEMLAYSKGIVDTVAKDSLVDIFPWLQIFPNKDLDILKRSVAIRDKLLQKKLKEHKEAFCNEEVNDLLDALLKAKLSMENNNSNISQEVGLTDDHLLMTVGDIFVAGVETTTTVLKWTMAYLLHYPEVQTKIQEELDFKVGFGRHPVLSDRRILPYLDATISEVLRIRPVAPLLIPHVALQESSIAEYTIPQDARVVINLWSLHHDPNEWENPEEFNPERFLDENGNHVYSPSQSYLPFGAGIRVCLGEALAKMEVFLFLSWILQRFTLELPAGDSLPDLDGKFGVVLQVKKFRVTTKLREAWKNIDLTT,seq_520476d07ec22c63,d-glucose +fold5_WT_idx001406,test,N=C(N)NCCC[C@H](N)C(=O)O,MEEKEILWNEAKAFIAACYQELGKEEEVKDRLADIKSEIDLTGSYVHTKEELEHGAKMAWRNSNRCIGRLFWNSLNVIDRRDVRTKEEVRDALFHHIETATNNGKIRPTITIFPPEEKGEKQVEIWNHQLIRYAGYESDGERIGDPASCSLTAACEELGWRGERTDFDLLPLIFRMKGDEQPVWYELPRSLVIEVPITHPDIEAFSDLELKWYGVPIISDMKLEVGGIHYNAAPFNGWYMGTEIGARNLADEKRYDKLKKVASVIGIAADYNTDLWKDQALVELNKAVLHSYKKQGVSIVDHHTAASQFKRFEEQEEEAGRKLTGDWTWLIPPISPAATHIFHRSYDNSIVKPNYFYQDKPYE,seq_5f261369c533f3f8,indole-3-acetaldehyde +fold5_WT_idx001414,test,O=C(O)/C=C/c1ccccc1,MDLLLLEKSLIAVFVAVILATVISKLRGKKLKLPPGPIPIPIFGNWLQVGDDLNHRNLVDYAKKFGDLFLLRMGQRNLVVVSSPDLTKEVLLTQGVEFGSRTRNVVFDIFTGKGQDMVFTVYGEHWRKMRRIMTVPFFTNKVVQQNREGWEFEAASVVEDVKKNPDSATKGIVLRKRLQLMMYNNMFRIMFDRRFESEDDPLFLRLKALNGERSRLAQSFEYNYGDFIPILRPFLRGYLKICQDVKDRRIALFKKYFVDERKQIASSKPTGSEGLKCAIDHILEAEQKGEINEDNVLYIVENINVAAIETTLWSIEWGIAELVNHPEIQSKLRNELDTVLGPGVQVTEPDLHKLPYLQAVVKETLRLRMAIPLLVPHMNLHDAKLAGYDIPAESKILVNAWWLANNPNSWKKPEEFRPERFFEEESHVEANGNDFRYVPFGVGRRSCPGIILALPILGITIGRMVQNFELLPPPGQSKVDTSEKGGQFSLHILNHSIIVMKPRNC,seq_8f24c1cfa53cad13,4-chlorophenylglyoxal +fold5_MD_idx001423,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNAELAIARETKEIVETEVKLRSSIPV,seq_49ee8bf4935ba9dd,p-nitrobenzaldehyde +fold5_MD_idx001425,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKVLVINAGASSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,seq_b6b5f9a844459098,d-glucose +fold5_WT_idx001432,test,O=O,MDSFPVINMEKLEGQERAATMKLINDACENWGFFELVNHSIPVELMDEVERLTKEHYKKCMEQRFKELMASKVEGAVVDANDMDWESTFFIRHLPVSNLSEIPDLTDEHRKVMKEFAEKLEKLAEQVLDLLCENLGLEKGYLKMAFAGTTTGLPTFGTKVSNYPPCPRPELFKGLRAHTDAGGLILLFQDDRVAGLQLLKDGEWVDVPPMNHSIVINLGDQVEVITNGKYKSVMHRVVAQTDGNRMSLASFYNPGSDAVIFPAPALVEKEAEEKKEVYPKFVFEDYMNLYAGLKFQAKEPRFEVMKMKAVETANLSPITT,seq_c2e9b824adf38086,all-trans-retinal +fold5_MD_idx001435,test,[Mg+2],MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGAHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,seq_cf99533fb58e5bcd,glyceraldehyde +fold5_WT_idx001435,test,NC[C@H](O)c1ccc(O)c(O)c1,MSELEKAVVALIDVFHQYSGREGDKHKLKKSELKELINNELSHFLEEIKEQEVVDKVMETLDSDGDGECDFQEFMAFVAMITTACHEFFEHE,seq_bf2c90c4b7446605,glyceraldehyde +fold5_MD_idx001436,test,CC(=O)[O-],MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTALEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,seq_11dad720cbc32e9a,glyceraldehyde +fold5_WT_idx001439,test,CC(C)(C)c1ccc(O)c(O)c1,MSLIATVGPTGGVKNRLNIVDFVKNEKFFTLYVRSLELLQAKEQHDYSSFFQLAGIHGLPFTEWAKERPSMNLYKAGYCTHGQVLFPTWHRTYLSVLEQILQGAAIEVAKKFTSNQTDWVQAAQDLRQPYWDWGFELMPPDEVIKNEEVNITNYDGKKISVKNPILRYHFHPIDPSFKPYGDFATWRTTVRNPDRNRREDIPGLIKKMRLEEGQIREKTYNMLKFNDAWERFSNHGISDDQHANSLESVHDDIHVMVGYGKIEGHMDHPFFAAFDPIFWLHHTNVDRLLSLWKAINPDVWVTSGRNRDGTMGIAPNAQINSETPLEPFYQSGDKVWTSASLADTARLGYSYPDFDKLVGGTKELIRDAIDDLIDERYGSKPSSGARNTAFDLLADFKGITKEHKEDLKMYDWTIHVAFKKFELKESFSLLFYFASDGGDYDQENCFVGSINAFRGTAPETCANCQDNENLIQEGFIHLNHYLARDLESFEPQDVHKFLKEKGLSYKLYSRGDKPLTSLSVKIEGRPLHLPPGEHRPKYDHTQARVVFDDVAVHVIN,seq_58aa359f3783d276,nadph +fold5_WT_idx001442,test,CC(C)NC[C@H](O)c1ccc(O)c(O)c1,MSLIATVGPTGGVKNRLNIVDFVKNEKFFTLYVRSLELLQAKEQHDYSSFFQLAGIHGLPFTEWAKERPSMNLYKAGYCTHGQVLFPTWHRTYLSVLEQILQGAAIEVAKKFTSNQTDWVQAAQDLRQPYWDWGFELMPPDEVIKNEEVNITNYDGKKISVKNPILRYHFHPIDPSFKPYGDFATWRTTVRNPDRNRREDIPGLIKKMRLEEGQIREKTYNMLKFNDAWERFSNHGISDDQHANSLESVHDDIHVMVGYGKIEGHMDHPFFAAFDPIFWLHHTNVDRLLSLWKAINPDVWVTSGRNRDGTMGIAPNAQINSETPLEPFYQSGDKVWTSASLADTARLGYSYPDFDKLVGGTKELIRDAIDDLIDERYGSKPSSGARNTAFDLLADFKGITKEHKEDLKMYDWTIHVAFKKFELKESFSLLFYFASDGGDYDQENCFVGSINAFRGTAPETCANCQDNENLIQEGFIHLNHYLARDLESFEPQDVHKFLKEKGLSYKLYSRGDKPLTSLSVKIEGRPLHLPPGEHRPKYDHTQARVVFDDVAVHVIN,seq_58aa359f3783d276,pyridine-3-aldehyde +fold5_MD_idx001449,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHKVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,seq_685604b1025156fe,5alpha-androstane-3alpha-ol-17-one +fold5_WT_idx001449,test,N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O,MSRVVITGVSGTIANRLEINDFVKNDKFFSLYIQALQVMSSVPPQENVRSFFQIGGIHGLPYTPWDGITGDQPFDPNTQWGGYCTHGSVLFPTWHRPYVLLYEQILHKHVQDIAATYTTSDKAAWVQAAANLRQPYWDWAANAVPPDQVIVSKKVTITGSNGHKVEVDNPLYHYKFHPIDSSFPRPYSEWPTTLRQPNSSRPNATDNVAKLRNVLRASQENITSNTYSMLTRVHTWKAFSNHTVGDGGSTSNSLEAIHDGIHVDVGGGGHMGDPAVAAFDPIFFLHHCNVDRLLSLWAAINPGVWVSPGDSEDGTFILPPEAPVDVSTPLTPFSNTETTFWASGGITDTTKLGYTYPEFNGLDLGNAQAVKAAIGNIVNRLYGASVFSGFAAATSAIGAGSVASLAADVPLEKAPAPAPEAAAQPPVPAPAHVEPAVRAVSVHAAAAQPHAEPPVHVSAGGHPSPHGFYDWTARIEFKKYEFGSSFSVLLFLGPVPEDPEQWLVSPNFVGAHHAFVNSAAGHCANCRSQGNVVVEGFVHLTKYISEHAGLRSLNPEVVEPYLTNELHWRVLKADGSVGQLESLEVSVYGTPMNLPVGAMFPVPGNRRHFHGITHGRVGGSRHAIV,seq_5b6dc242ff972506,5alpha-androstane-3alpha-ol-17-one +fold5_MD_idx001450,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTACGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,seq_a6d75ad25be074ff,5alpha-androstane-3alpha-ol-17-one +fold5_MD_idx001453,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHAVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,seq_7a13a0da48dfd751,5alpha-androstane-3alpha-ol-17-one +fold5_WT_idx001454,test,CCOO,MSRQSISLRFPLLLLLLSPSPVFSADPGAPAPVNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPEIWTWLRTTLRPSPSFIHFLLTHGRWLWDFVNATFIRDTLMRLVLTVRSNLIPSPPTYNIAHDYISWESFSNVSYYTRILPSVPRDCPTPMDTKGKKQLPDAEFLSRRFLLRRKFIPDPQSTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDNLERQYQLRLFKDGKLKYQMLNGEVYPPSVEEAPVLMHYPRGIPPQSQMAVGQEVFGLLPGLMLYATIWLREHNRVCDLLKAEHPTWGDEQLFQTARLILIGETIKIVIEEYVQQLSGYFLQLKFDPELLFGAQFQYRNRIAMEFNQLYHWHPLMPDSFRVGPQDYSYEQFLFNTSMLVDYGVEALVDAFSRQPAGRIGGGRNIDHHILHVAVDVIKESRVLRLQPFNEYRKRFGMKPYTSFQELTGEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEMGAPFSLKGLLGNPICSPEYWKASTFGGEVGFNLVKTATLKKLVCLNTKTCPYVSFHVPDPRQEDRPGVERPPTEL,seq_4b37b103e77d7311,5alpha-androstane-3alpha-ol-17-one +fold5_WT_idx001459,test,[Fe+3],SRLPPATRDKLADEITFFPA,seq_4fb96b207879f884,5alpha-androstane-3alpha-ol-17-one +fold5_MD_idx001469,test,Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O1,MSLSNKLTLDKLDVKGKRVVMRVDFNVPMKNNQITNNQRIKAAVPSIKFCLDNGAKSVVLMSHLGRPDGVPMPDKYSLEPVAVELKSLLGKDVLFLKDCVGPEVEKACANPAAGSVILLENLRFHVEEEGKGKDASGNKVKAEPAKIEAFRASLSKLGDVYVNDAFGTAHRAHSSMVGVNLPQKAGGFLMKKELNYFAKALESPERPFLAILGGAKVADAIQLINNMLDKVNEMIIGGGMAFTFLKVLNNMEIGTSLFDEEGAKIVKDLMSKAEKNGVKITLPVDFVTADKFDENAKTGQATVASGIPAGWMGLDCGPESSKKYAEAVTRAKQIVWNGPVGVFEWEAFARGTKALMDEVVKATSRGCITIIGGGDTATCCAKWNTEDKVSHVSTGGGASLELLEGKVLPGVDALSNI,seq_8394a81d510e1f00,nadph +fold5_MD_idx001472,test,N=c1ccn([C@H]2CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(O)n1,MSLSNKLTLDKLDVKGKRVVMRVDFNVPMKNNQITNNQRIKAAVPSIKFCLDNGAKSVVLMSHLGRPDGVPMPDKYSLEPVAVELKSLLGKDVLFLKDCVGPEVEKACANPAAGSVILLENLRFHVEEEGKGKDASGNKVKAEPAKIEAFRASLSKLGDVYVNDAFGTAHRAHSSMVGVNLPQKAGGFLMKKELNYFAKALESPERPFLAILGGAKVADAIQLINNMLDKVNEMIIGGGMAFTFLKVLNNMEIGTSLFDEEGAKIVKDLMSKAEKNGVKITLPVDFVTADKFDENAKTGQATVASGIPAGWMGLDCGPESSKKYAEAVTRAKQIVWNGPVGVFEWEAFARGTKALMDEVVKATSRGCITIIGGGDTATCCAKWNTEDKVSHVSTGGGASLELLEGKVLPGVDALSNI,seq_8394a81d510e1f00,"5beta-androstane-3,17-dione" +fold5_WT_idx001475,test,[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+3],MKIRFVFILSVLISGVCCISKNVSRRVANRMTAHSRFLFVHDKYKRNKNFKLKNNKEENNFINLYTVKNPLKCKIVDKINLVRPNSPNEVYHLEINHNGLFKYLEGHTCGIIPYYNELDNNPNNQINKDHNIINTTNHTNHNNIALSHIKKQRCARLYSISSSNNMENLSVAIKIHKYEQTENAPNITNYGYCSGFIKNLKINDDIYLTGAHGYFNLPNDAIQKNTNFIFIATGTGISPYISFLKKLFAYDKNNLYNRNSNYTGYITIYYGVYNEDSILYLNELEYFQKMYPNNINIHYVFSYKQNSDATSFYVQDEIYKRKTEFLNLFNNYKCELYICGHKSIRYKVMDILKSHDQFDEKKKKRVHVEVY,seq_4cecaa903ab4afcd,p-nitrobenzaldehyde +fold5_MD_idx001477,test,N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(O)n1,MSLSNKLTLDKLDVKGKRVVMRVDFNVPMKNNQITNNQRIKAAVPSIKFCLDNGAKSVVLMSHLGRPDGVPMPDKYSLEPVAVELKSLLGKDVLFLKDCVGPEVEKACANPAAGSVILLENLRFHVEEEGKGKDASGNKVKAEPAKIEAFRASLSKLGDVYVNDAFGTAHRAHSSMVGVNLPQKAGGFLMKKELNYFAKALESPERPFLAILGGAKVADRIQLINNMLDKVNEMIIGGGMAFTFLKVLNNMEIGTSLFDEEGAKIVKDLMSKAEKNGVKITLPVDFVTADKFDENAKTGQATVASGIPAGWMGLDCGPESSKKYAEAVTRAKQIVWNGPVGVFEWEAFARGTKALMDEVVKATSRGCITIIGGGDTATCCAKWNTEDKVSHVSTGGGASLELLEGKVLPGVDALSNI,seq_a983592458dc8169,"9,10-phenanthroquinone" +fold5_WT_idx001481,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MTKKIKCALIGPGNIGTDLLAKLQRSPVLEPIWMVGIDPESDGLKRAREMGIKTTADGVDGLIPHMQADGVQIVFDATSAYVHADNSRKVNALGALMIDLTPAAIGPFCVPTVNLKEHVGKGEMNVNMVTCGGQATIPMVAAVSRVQPVAYGEIVATVSSKSAGPGTRKNIDEFTRTTAGAVEKVGGAKKGKAIIILNPAEPPLIMRDTVHCLLESEPDQAKITESIHAMIKEVQKYVPGYKLVNGPVFDGLRVSVYLEVEGLGDYLPKYAGNLDIMTAAAARTAEMFAEEILAGQLTLQPVHA,seq_a17b6428cb58ff27,nadp+ +fold5_MD_idx001484,test,N[C@@H](CC(=O)O)C(=O)O,MPMDFQPTSSHSNWVVQKFGGASVGKFPVQIVDDIVKHYSKPDGPNNNVAVVCSARSSYTKAEGTTSRLLKCCDLASQESEFQDIIEVIRQDHIDNADRFILNPALQAKLVDDTNKELELVKKYLNASKVLGEVSSRTVDLVMSCGEKLSCLFMTALCNDRGCKAKYVDLSHIVPSDFSASALDNSFYTFLVQALKEKLAPFVSAKERIVPVFTGFFGLVPTGLLNGVGRGYTDLCAALIAVAVNADELQVWKEVDGIFTADPRKVPEARLLDSVTPEEASELTYYGSEVIHPFTMEQVIRAKIPIRIKNVQNPLGNGTIIYPDNVAKKGESTPPHPPENLSSSFYEKRKRGATAITTKNDIFVINIHSNKKTLSHGFLAQIFTILDKYKLVVDLISTSEVHVSMALPIPDADSLKSLRQAEEKLRILGSVDITKKLSIVSLVGKHMKQYIGIAGTMFTTLAEEGINIEMISQGANEINISCVINESDSIKALQCIHAKLLSERTNTSNQFEHAIDERLEQLKRLGI,seq_ee7cf2afd7487588,nadp+ +fold5_MD_idx001490,test,N[C@@H](CC(=O)O)C(=O)O,MPMDFQPTSSHSNWVVQKFGGTSVGKFPVQIVDDIVKHYSKPDGPNNNVAVVCSARSSYTKAEGTTSRLLKCCDLASQESEFQDIIEVIRQDHIDNADRFILNPALQAKLVDDTNKELELVKKYLNASKVLGEVSSRTVDLVMSCGEKLSCLFMTALCNDRGCKAKYVDLSHIVPSDFSASALDNSFYTFLVQALKEKLAPFVSAKERIVPVFTGFFGLVPTGLLNGVGRGYTDLCAALIAVAVNADELQVWKEVDGIFTADPRKVPEARLLDSVTPEEASELTYYGSEVIHPFTMEQVIRAKIPIRIKNVQNPLGNGTIIYPDNVAKKGESTPPHPPENLSSSFYEKRKRGATAITTKNDIFVINIHSNKKTLSHGFLAQIFTILDKYKLVVDLISTSEVHVSMALPIPDADSLKSLAQAEEKLRILGSVDITKKLSIVSLVGKHMKQYIGIAGTMFTTLAEEGINIEMISQGANEINISCVINESDSIKALQCIHAKLLSERTNTSNQFEHAIDERLEQLKRLGI,seq_11e1caafc05f563e,nadp+ +fold5_MD_idx001491,test,N[C@@H](CC(=O)O)C(=O)O,MPMDFQPTSSHSNWVVQKFGGTSVGKFPVQIVDDIVKHYSKPDGPNNNVAVVCSARSSYTKAEGTTSRLLKCCDLASQESEFQDIIEVIRQDHIDNADRFILNPALQAKLVDDTNKELELVKKYLNASKVLGEVSSRTVDLVMSCGEKLSCLFMTALCNDRGCKAKYVDLSHIVPSDFSASALDNSFYTFLVQALKEKLAPFVSAKERIVPVFTGFFGLVPTGLLNGVGRGYTDLCAALIAVAVNADELQVWKAVDGIFTADPRKVPEARLLDSVTPEEASELTYYGSEVIHPFTMEQVIRAKIPIRIKNVQNPLGNGTIIYPDNVAKKGESTPPHPPENLSSSFYEKRKRGATAITTKNDIFVINIHSNKKTLSHGFLAQIFTILDKYKLVVDLISTSEVHVSMALPIPDADSLKSLRQAEEKLRILGSVDITKKLSIVSLVGKHMKQYIGIAGTMFTTLAEEGINIEMISQGANEINISCVINESDSIKALQCIHAKLLSERTNTSNQFEHAIDERLEQLKRLGI,seq_5ec5498e401a17e3,nadp+ +fold5_WT_idx001493,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSQQFNVAIFGATGAVGETMLEVLQEREFPVDELFLLASERSEGKTYRFNGKTVRVQNVEEFDWSQVHIALFSAGGELSAKWAPIAAEAGVVVIDNTSHFRYDYDIPLVVPEVNPEAIAEFRNRNIIANPNCSTIQMLVALKPIYDAVGIERINVTTYQSVSGAGKAGIDELAGQTAKLLNGYPAETNTFSQQIAFNCIPQIDQFMDNGYTKEEMKMVWETQKIFNDPSIMVNPTCVRVPVFYGHAEAVHVETRAPIDAEQVMDMLEQTDGIELFRGADFPTQVRDAGGKDHVLVGRVRNDISHHSGINLWVVADNVRKGAATNAVQIAELLVRDYF,seq_9b7b03a5c0a91ca9,nadp+ +fold5_WT_idx001496,test,O=P([O-])([O-])[O-],MGLSIGIVGATGQVGQVMRTLLDERDFPASAVRFFASARSQGRKLAFRGQEIEVEDAETADPSGLDIALFSAGSAMSKVQAPRFAAAGVTVIDNSSAWRKDPDVPLVVSEVNFERDAHRRPKGIIANPNCTTMAAMPVLKVLHDEARLVRLVVSSYQAVSGSGLAGVAELAEQARAVIGGAEQLVYDGGALEFPPPNTYVAPIAFNVVPLAGSLVDDGSGETDEDQKLRFESRKILGIPDLLVSGTCVRVPVFTGHSLSINAEFAQPLSPERARELLDGATGVQLVDVPTPLAAAGVDESLVGRIRRDPGVPDGRGLALFVSGDNLRKGAALNTIQIAELLTADL,seq_1e8461a70ed42972,nadp+ +fold5_MD_idx001501,test,N[C@@H](CC(=O)O)C(=O)O,MALVVQKYGGTSVGDLERIHKVAQRIAHYREKGHRLAVVVSAMGHTTDELIALAKRVNPRPPFRELDLLTTTGEQVSVALLSMQLWAMGIPAKGFVQHQIGITTDGRYGDARILEVNPARIREALDQGFVAVIAGAMGTTPEGEITTLGRGGSDTTAVAIAAALGAKECEIYTDTEGVYTTDPHLIPEARKLSVIGYDQMLEMAALGARVLHPRAVYYAKRYGVVLHVRSSFSYNPGTLVKEVAMEMDKAVTGVALDLDHAQIGLIGIPDQPGIAAKVFQALAERGIAVDMIIQGVPGHDPSRQQMAFTVKKDFAQEALEALEPVLAEIGGEAILRPDIAKVSIVGVGLASTPEVPAKMFQAVASTGANIEMIATSEVRISVIIPAEYAEAALRAVHQAFELDKA,seq_f2b2426cff6baab7,nadph +fold5_MD_idx001503,test,N[C@@H](CC(=O)O)C(=O)O,MALVVQKYGGTSVGDLERIHKVAQRIAHYREKGHRLAVVVSAMGHTTDELIALAKRVNPRPPFRELDLLTTTGEQVSVALLSMQLWAMGIPAKGFVQHQIGITTDGRYGDARILEVNPARIREALDQGFVAVIAGFMGTTPEGEITTLGAGGSDTTAVAIAAALGAKECEIYTDTEGVYTTDPHLIPEARKLSVIGYDQMLEMAALGARVLHPRAVYYAKRYGVVLHVRSSFSYNPGTLVKEVAMEMDKAVTGVALDLDHAQIGLIGIPDQPGIAAKVFQALAERGIAVDMIIQGVPGHDPSRQQMAFTVKKDFAQEALEALEPVLAEIGGEAILRPDIAKVSIVGVGLASTPEVPAKMFQAVASTGANIEMIATSEVRISVIIPAEYAEAALRAVHQAFELDKA,seq_c634a14743fd8242,"5beta-pregnane-3,20-dione" +fold5_WT_idx001507,test,O=C[C@H](O)COP(=O)(O)O,MIRIAINGFGRIGRLVLRLALQRKDIEVVAVNDPFISNDYAAYMVKYDSTHGRYKGTVSHDDKHIIIDGVKIATYQERDPANLPWGSLKIDVAVDSTGVFKELDTAQKHIDAGAKKVVITAPSSSAPMFVVGVNHTKYTPDKKIVSNASCTTNCLAPLAKVINDAFGIEEGLMTTVHSMTATQKTVDGPSHKDWRGGRTASGNIIPSSTGAAKAVGKVLPELQGKLTGMAFRVPTVDVSVVDLTVKLEKEATYDQIKKAVKAAAEGPMKGVLGYTEDAVVSSDFLGDTHASIFDASAGIQLSPKFVKLISWYDNEYGYSARVVDLIEYVAKA,seq_1028ff42de600fd0,benzene dihydrodiol +fold5_WT_idx001508,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MVRVAINGFGRIGRLVMRIALQRKNVEVVALNDPFISNDYSAYMFKYDSTHGRYAGEVSHDDKHIIVDGHKIATFQERDPANLPWASLNIDIAIDSTGVFKELDTAQKHIDAGAKKVVITAPSSTAPMFVMGVNEEKYTSDLKIVSNASCTTNCLAPLAKVINDAFGIEEGLMTTVHSMTATQKTVDGPSHKDWRGGRTASGNIIPSSTGAAKAVGKVLPELQGKLTGMAFRVPTVDVSVVDLTVKLNKETTYDEIKKVVKAAAEGKLKGVLGYTEDAVVSSDFLGDSNSSIFDAAAGIQLSPKFVKLVSWYDNEYGYSTRVVDLVEHVAKA,seq_0bb3a8cb55a9e2a3,nadp+ +fold5_MD_idx001512,test,N[C@@H](CC(=O)O)C(=O)O,MSEIVVSKFGGTSVADFDAMNRSADIVLSDANVRLVVLSASAGITNLLVALAEGLEPGERFEKLDAIRNIQFAILERLRYPNVIREEIERLLENITVLAEAAALATSPALTDELVSHGSLMSTLLFVEILRERDVQAQWFDVRKVMRTNDRFGRAEPDIAALAELAALQLLPRLNEGLVITQGFIGSENKGRTTTLGRGGSDYTAALLAEALHASRVDIWTDVPGIYTTDPRVVSAAKRIDEIAFAEAAEMATFGAKVLHPATLLPAVRSDIPVFVGSSKDPRAGGTLVCNKTENPPLFRALALRRNQTLLTLHSLNMLHSRGFLAEVFGILARHNISVDLITTSEVSVALTLDTTGSTSTGDTLLTQSLLMELSALCRVEVEEGLALVALIGNDLSKACGVGKEVFGVLEPFNIRMICYGASSHNLCFLVPGEDAEQVVQKLHSNLFE,seq_a53e549195d12d4b,nadh +fold5_WT_idx001514,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MASNMLSIANPSLRVYNKGFSEFSGLHTSSLPFGRKGSDDLMAFVSFQTNAVGGKRSSQNGVVEAKLKVAINGFGRIGRNFLRCWHGRKDSPLDVVVINDTGGVKQASHLLKYDSILGTFDADVKTAGDSAISVDGKVIKVVSDRNPVNLPWGDMGIDLVIEGTGVFVDRDGAGKHLQAGAKKVLITAPGKGDIPTYVVGVNEEGYTHADTIISNASCTTNCLAPFVKVLDQKFGIIKGTMTTTHSYTGDQRLLDASHRDLRRARAACLNIVPTSTGAAKAVALVLPNLKGKLNGIALRVPTPNVSVVDLVVQVSKKTFAEEVNAAFRESADNELKGILSVCDEPLVSIDFRCTDVSSTIDSSLTMVMGDDMVKVIAWYDNEWGYSQRVVDLADIVANKWQ,seq_2c12ba09cf6ab06e,"5alpha-androstane-3,17-dione" +fold5_MD_idx001518,test,O=C([O-])C[C@H](O)C(=O)[O-],MSEIVVSKFGGTSVADFDAMNRSADIVLSDANVRLVVLSASAGITNLLVALAEGLEPGERFEKLDAIRNIQFAILERLRYPNVIREEIERLLENITVLAEAAALATSPALTDELVSHGVLMSTLLFVEILRERDVQAQWFDVRKVMRTNDRFGRAEPDIAALAELAALQLLPRLNEGLVITQGFIGSENKGRTTTLGRGGSDYTAALLAEALHASRVDIWTDVPGIYTTDPRVVSAAKRIDEIAFAEAAEMATFGAKVLHPATLLPAVRSDIPVFVGSSKDPRAGGTLVCNKTENPPLFRALALRRNQTLLTLHSLNMLHSRGFLAEVFGILARHNISVDLITTSEVSVALTLDTTGSTSTGDTLLTQSLLMELSALCRVEVEEGLALVALIGNDLSKACGVGKEVFGVLEPFNIRMICYGASSHNLCFLVPGEDAEQVVQKLHSNLFE,seq_5ffb8ff98b82741a,"androst-4-ene-3,17-dione" +fold5_MD_idx001525,test,CN(CC(=O)O)C(=N)NP(=O)(O)O,MPFGNTHNKFKLNYKPEEEYPDLSKHNNHMAKVLTLELYKKLRDKETPSGFTVDDVIQTGVDNPGHPFIMTVGCVAGDEESYEVFKELFDPIISDRHGGYKPTDKHKTDLNHENLKGGDDLDPNYVLSSRVRTGRSIKGYTLPPHCSRGERRAVEKLSVEALNSLTGEFKGKYYPLKSMTEKEQQQLIDDHFLFDKPVSPLLLASGMARDWPDARGIWHNDNKSFLVWVNEEDHLRVISMEKGGNMKEVFRRFCVGLQKIEEIFKKAGHPFMWNQHLGYVLTSPCNLGTGLRGGVHVKLAHLSKHPKFEEILTRLRLQKRGTGGVDTAAVGSVFDVSNADRLGSSEVEQVQLVVDGVKLMVEMEKKLEKGQSIDDMIPAQK,seq_ca4b5def21ce3e9e,nad+ +fold5_MD_idx001530,test,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MTAIAPVITIDGPSGAGKGTLCKAMAEALQWHLLDSGAIYRVLALAALHHHVDVASEDALVPLASHLDVRFVSTNGNLEVILEGEDVSGEIRTQEVANAASQVAAFPRVREALLRRQRAFRELPGLIADGRAMGTVVFPDAPVKIFLDASSEERAHRRMLQLQEKGFSVNFERLLAEIKERDDRDRNRAVAPLVPAADALVLDSTTLSIEQVIEKALQYARQKLALA,seq_8633ad572f9b6490,udpglucose +fold5_WT_idx001532,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MQLTGHLLIGQSAIAGQNGTLHAIAAATGEPLDPAFGGASLHDLDTACALADDAFDTYRDTSLEARAAFLDAIGRHIMALGDELIERCVIETGLPRARIEGERGRTVGQLALFASLVRDGGFLDARIDPARPERKPLPRVDLRLRNIAVGPVAVFGASNFPLAFSVAGGDTASALAAGCPVIVKAHSAHPGTSALVGRAIQQAARECGMPAGVFSLLFDASREIGQALVADPRIKAVGFTGSRRGGVALMHIAAARPEPIPVYAEMSSINPVLLLPAALDARHDAIAPQFVASLTLGAGQFCTNPGLVLAVDGPALRAFEEAAAAAVRAAPAQTMLTPHIHASYEQGVAALRDHAAVELLAQGAEGNRLQARAALLATSAEAFITHPELRDEVFGPASLIVRCPDADTLHRVLKSLEGQLTIAAHLADGDAPLFAALRPLLERKAGRILVNGFGTGVEVGHAMVHGGPFPATSDTRTTSVGARAIERFLRPVSYQDLPDALLPEAIRSGNPLNVPQRIDGVPAPREANHV,seq_caa8bc90649ee42b,udpglucose +fold5_MD_idx001536,test,N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(O)n1,MTAIAPVITIDGPSGAGKGTLCKAMAEALQWHLLDSGAIYRVLALAALHHHVDVASEDALVPLASHLDVRFVSTNGNLEVILEGEDVSGEIRTQEVANAASQVAAFPRVREALLRRQRAFRELPGLIADGRHMGTVVFPDAPVKIFLDASSEERAHRRMLQLQEKGFSVNFERLLAEIKERDDRDRNRAVAPLVPAADALVLDSTTLSIEQVIEKALQYARQKLALA,seq_f9a321a8094b4f12,nad+ +fold5_WT_idx001541,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MLRAALSTARRGPRLSRLLSAAATSAVPAPNQQPEVFCNQIFINNEWHDAVSKKTFPTVNPSTGEVICQVAEGNKEDVDKAVKAAQAAFQLGSPWRRMDASDRGRLLYRLADLIERDRTYLAALETLDNGKPYVISYLVDLDMVLKCLRYYAGWADKYHGKTIPIDGDFFSYTRHEPVGVCGQIIPWNFPLLMQAWKLGPALATGNVVVMKVAEQTPLTALYVANLIKEAGFPPGVVNIVPGFGPTAGAAIASHEDVDKVAFTGSTEVGHLIQVAAGSSNLKRVTLELGGKSPNIIMSDADMDWAVEQAHFALFFNQGQCCCAGSRTFVQEDVYDEFVERSVARAKSRVVGNPFDSRTEQGPQVDETQFKKILGYIKSGQQEGAKLLCGGGAAADRGYFIQPTVFGDVKDGMTIAKEEIFGPVMQILKFKTIEEVVGRANNSKYGLAAAVFTKDLDKANYLSQALQAGTVWINCYDVFGAQSPFGGYKMSGSGRELGEYGLQAYTEVKTVTVKVPQKNS,seq_932e553baff6b686,nad+ +fold5_MD_idx001543,test,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,MTAIAPVITIDGPSGAGKGTLCKAMAEALQWHLLDSGAIYRVLALAALHHHVDVASEDALVPLASHLDVRFVSTNGNLEVILEGEDVSGEIRTQEVANAASQVAAFPRVREALLRRQRAFRELPGLIADGRHMGTVVFPDAPVKIFLDASSEERAHRRMLQLQEKGFSVNFERLLAEIKERDDRDRNRAVAPLVPAADALVLDSTTLSIEQVIEKALQYARQKLALA,seq_f9a321a8094b4f12,nad+ +fold5_WT_idx001544,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSSPAQPAVPAPLANLKIQHTKIFINNEWHDSVSGKKFPVLNPATEEVICHVEEGDKADVDKAVKAARQAFQIGSPWRTMDASERGRLLNKLADLMERDRLLLATIEAINGGKVFANAYLSDLGGSIKALKYCAGWADKIHGQTIPSDGDIFTFTRREPIGVCGQIIPWNFPLLMFIWKIGPALSCGNTVVVKPAEQTPLTALHMASLIKEAGFPPGVVNIVPGYGPTAGAAISSHMDVDKVAFTGSTQVGKLIKEAAGKSNLKRVTLELGGKSPCIVFADADLDIAVEFAHHGVFYHQGQCCVAASRIFVEESVYDEFVRKSVERAKKYVLGNPLTQGINQGPQIDKEQHDKILDLIESGKKEGAKLECGGGRWGNKGFFVQPTVFSNVTDEMRIAKEEIFGPVQQIMKFKSIDDVIKRANNTTYGLAAGVFTKDLDRAITVSSALQAGVVWVNCYMILSAQCPFGGFKMSGNGRELGEHGLYEYTELKTVAMKISQKNS,seq_e12114bda7d536a2,"5beta-androstane-3alpha,17beta-diol" +fold5_WT_idx001547,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MSSSAMPDVPAPLTNLQFKYTKIFINNEWHSSVSGKKFPVFNPATEEKLCEVEEGDKEDVDKAVKAARQAFQIGSPWRTMDASERGRLLNKLADLIERDRLLLATMEAMNGGKLFSNAYLMDLGGCIKTLRYCAGWADKIQGRTIPMDGNFFTYTRSEPVGVCGQIIPWNFPLLMFLWKIGPALSCGNTVVVKPAEQTPLTALHMGSLIKEAGFPPGVVNIVPGYGPTAGAAISSHMDVDKVAFTGSTEVGKLIKEAAGKSNLKRVSLELGGKSPCIVFADADLDNAVEFAHQGVFYHQGQCCIAASRLFVEESIYDEFVRRSVERAKKYVLGNPLTPGVSQGPQIDKEQYEKILDLIESGKKEGAKLECGGGPWGNKGYFIQPTVFSDVTDDMRIAKEEIFGPVQQIMKFKSLDDVIKRANNTFYGLSAGIFTNDIDKAITVSSALQSGTVWVNCYSVVSAQCPFGGFKMSGNGRELGEYGFHEYTEVKTVTIKISQKNS,seq_98b7fe2506531532,"5alpha-androstane-3alpha,17beta-diol" +fold5_WT_idx001551,test,CC=O,MSSPAQPAVPAPLANLKIQHTKIFINNEWHNSLNGKKFPVINPATEEVICHVEEGDKADVDKAVKAARQAFQIGSPWRTMDASERGCLLNKLADLMERDRVLLATMESMNAGKIFTHAYLLDTEVSIKALKYFAGWADKIHGQTIPSDGDVFTYTRREPIGVCGQIIPWNGPLILFIWKIGAALSCGNTVIVKPAEQTPLTALYMASLIKEAGFPPGVVNVVPGYGSTAGAAISSHMDIDKVSFTGSTEVGKLIKEAAGKSNLKRVTLELGGKSPCIVFADADLDSAVEFAHQGVFFHQGQICVAASRLFVEESIYDEFVRRSVERAKKYVLGNPLDSGISQGPQIDKEQHAKILDLIESGKKEGAKLECGGGRWGNKGFFVQPTVFSNVTDEMRIAKEEIFGPVQQIMKFKSIDEVIKRANNTPYGLAAGVFTKDLDRAITVSSALQAGTVWVNCYLTLSVQCPFGGFKMSGNGREMGEQGVYEYTELKTVAMKISQKNS,seq_2bf33b23ae05e205,5alpha-androstane-3alpha-ol-17-one +fold5_MD_idx001552,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MEEKLKKTKIIFVVGGPGSGKGTQCEKIVQKYGYTHLSTGDLLRSEVSSGSARGKKLSEIMEKGQLVPLETVLDMLRDAMVAKVNTSKGFLIDGYPREVQQGEEFERRIGQPTLLLYVNAGPETMTQRLLKRGETSGRVDDNEETIKKRLETYYKATEPVIAFYEKRGIVRKVNAEGSVDSVFSQVCTHLDALK,seq_07f59a74ad84716c,5alpha-androstane-3alpha-ol-17-one +fold5_MD_idx001556,test,O=P(O)(O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,MTQFNPVDHPHRRYNPLTGQWILVSPHRAKRPWQGAQETPAKQVLPAHDPDCFLCAGNVRVTGDKNPDYTGTYVFTNDFAALMSDTPDAPESHDPLMRCQSARGTSRVICFSPDHSKTLPELSVAALTEIVKTWQEQTAELGKTYPWVQVFENKGAAMGASNPHPHGQIWANSFLPNEAEREDRLQKEYFAEQKSPMLVDYVQRELADGSRTVVETEHWLAVVPYWAAWPFETLLLPKAHVLRITDLTDAQRSDLALALKKLTSRYDNLFQCSFPYSMGWHGAPFNGEENQHWQLHAHFYPPLLRSATVRKFMVGYEMLAETQRDLTAEQAAERLRAVSDIHFRESGV,seq_c348c31e1c4f4c1e,nadp+ +fold5_MD_idx001562,test,[Mg+2],MPFPVTTQGSQQTQPPQKHYGITSPISLAAPKETDCLLTQKLVETLKPFGVFEEEEELQRRILILGKLNNLVKEWIREISESKNLPQSVIENVGGKIFTFGSYRLGVHTKGADIDALCVAPRHVDRSDFFTSFYDKLKLQEEVKDLRAVEEAFVPVIKLCFDGIEIDILFARLALQTIPEDLDLRDDSLLKNLDIRCIRSLNGCRVTAEILHLVPNIDNFRLTLRAIKLWAKRHNIYSNILGFLGGVSWAMLVARTCQLYPNAIASTLVHKFFLVFSKWEWPNPVLLKQPEECNLNLPVWDPRVNPSDRYHLMPIITPAYPQQNSTYNVSVSTRMVMVEEFKQGLAITDEILLSKAEWSKLFEAPNFFQKYKHYIVLLASAPTEKQRLEWVGLVESKIRILVGSLEKNEFITLAHVNPQSFPAPKENPDKEEFRTMWVIGLVFKKTENSENLSVDLTYDIQSFTDTVYRQAINSKMFEVDMKIAAMHVKRKQLHQLLPSHVLQKKKKHSTEGVKLTPLNDSSLDLSMDSDNSMSVPSPTSAMKTSPLNSSGSSQGRNSPAPAVTAASVTNIQATEVSLPQINSSESSGGTSSESIPQTATQPAISSPPKPTVSRVVSSTRLVNPPPRPSGNAAAKIPNPIVGVKRTSSPHKEESPKKTKTEEDETSEDANCLALSGHDKTETKEQLDTETSTTQSETIQTATSLLASQKTSSTDLSDIPALPANPIPVIKNSIKLRLNR,seq_c21c36d6f62a7f94,shikimate +fold5_WT_idx001571,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MTKLHFDTAEPVKITLPNGLTYEQPTGLFINNKFMKAQDGKTYPVEDPSTENTVCEVSSATTEDVEYAIECADRAFHDTEWATQDPRERGRLLSKLADELESQIDLVSSIEALDNGKTLALARGDVTIAINCLRDAAAYADKVNGRTINTGDGYMNFTTLEPIGVCGQIIPWNFPIMMLAWKIAPALAMGNVCILKPAAVTPLNALYFASLCKKVGIPAGVVNIVPGPGRTVGAALTNDPRIRKLAFTGSTEVGKSVAVDSSESNLKKITLELGGKSAHLVFDDANIKKTLPNLVNGIFKNAGQICSSGSRIYVQEGIYDELLAAFKAYLETEIKVGNPFDKANFQGAITNRQQFDTIMNYIDIGKKEGAKILTGGEKVGDKGYFIRPTVFYDVNEDMRIVKEEIFGPVVTVAKFKTLEEGVEMANSSEFGLGSGIETESLSTGLKVAKMLKAGTVWINTYNDFDSRVPFGGVKQSGYGREMGEEVYHAYTEVKAVRIKL,seq_3a3cc1b7476b91c7,1-deoxy-d-xylulose 5-phosphate +fold5_WT_idx001572,test,COc1cc(C=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)O)ccc1O,MPVDVASPAGKTVCVTGAGGYIASWIVKILLERGYTVKGTVRNPDDPKNTHLRELEGGKERLILCKADLQDYEALKAAIDGCDGVFHTASPVTDDPEQMVEPAVNGAKFVINAAAEAKVKRVVITSSIGAVYMDPNRDPEAVVDESCWSDLDFCKNTKNWYCYGKMVAEQAAWETAKEKGVDLVVLNPVLVLGPPLQPTINASLYHVLKYLTGSAKTYANLTQAYVDVRDVALAHVLVYEAPSASGRYLLAESARHRGEVVEILAKLFPEYPLPTKCKDEKNPRAKPYKFTNQKIKDLGLEFTSTKQSLYDTVKSLQEKGHLAPPPPPPSASQESVENGIKIGS,seq_7a348f4aa5187276,1-deoxy-d-xylulose 5-phosphate +fold5_MD_idx001577,test,[Mg+2],MPFPVTTQGSQQTQPPQKHYGITSPISLAAPKETDCLLTQKLVETLKPFGVFEEEEELQRRILILGKLNNLVKEWIREISESKNLPQSVIENVGGKIFTFGSYRLGVHTKGADIDALCVAPRHVDRSDFFTSFYDKLKLQEEVKDLRAVEEAFVPVIKLCFDGIEIDILFARLALQTIPEDLDLRDDSLLKNLDIRCIRSLNGCRVTDEILHLVPNIDNFRLTLRAIKLWAKRHNIYSNILGFLGGVSWAMLVARTCQLYPNAIASTLVHKFFLVFSKWEWPNPVLLKQPEECNLNLPVWDPRVNPSDRYHLMPIITPRYPQQNSTYNVSVSTRMVMVEEFKQGLAITDEILLSKAEWSKLFEAPNFFQKYKHYIVLLASAPTEKQRLEWVGLVESKIRILVGSLEKNEFITLAHVNPQSFPAPKENPDKEEFRTMWVIGLVFKKTENSENLSVDLTYDIQSFTDTVYRQAINSKMFEVDMKIAAMHVKRKQLHQLLPSHVLQKKKKHSTEGVKLTPLNDSSLDLSMDSDNSMSVPSPTSAMKTSPLNSSGSSQGRNSPAPAVTAASVTNIQATEVSLPQINSSESSGGTSSESIPQTATQPAISSPPKPTVSRVVSSTRLVNPPPRPSGNAAAKIPNPIVGVKRTSSPHKEESPKKTKTEEDETSEDANCLALSGHDKTETKEQLDTETSTTQSETIQTATSLLASQKTSSTDLSDIPALPANPIPVIKNSIKLRLNR,seq_316dd9c475824012,1-deoxy-d-xylulose 5-phosphate +fold5_MD_idx001583,test,CC(O)=N[C@H]1C(OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1O,MTDTKQLFIEAGQSQLFHNWESLSRKDQEELLSNLEQISSKRSPAKLLEDCQNAIKFSLANSSKDTGVEISPLPPTSYESLIGNSKKENEYWRLGLEAIGKGEVAVILMAGGQGTALGSSQPKGCYDIGLPSKKSLFQIQAEKLIRLQDMVKDKKVEIPWYIMTSGPTRAATEAYFQEHNYFGLNKEQITFFNQGTLPAFDLTGKHFLMKDPVNLSQSPDGNGGLYRAIKENKLNEDFDRRGIKHVYMYCVDNVLSKIADPVFIGFAIKHGFELATKAVRKRDAHESVGLIATKNEKPCVIEYSEISNELAEAKDKDGLLKLRAGNIVNHYYLVDLLKRDLDQWCENMPYHIAKKKIPAYDSVTGKYTKPTEPNGIKLEQFIFDVFDTVPLNKFGCLEVDRCKEFSPLKNGPGSKNDNPETSRLAYLKLGTSWLEDAGAIVKDGVLVEVSSKLSYAGENLSQFKGKVFDRSGIVLEK,seq_c7ee9664f961c652,nadph +fold5_WT_idx001588,test,O=C[C@H](O)COP(=O)(O)O,MTKQYKNYVNGEWKLSENEIKIYEPASGAELGSVPAMSTEEVDYVYASAKKAQPAWRSLSYIERAAYLHKVADILMRDKEKIGAVLSKEVAKGYKSAVSEVVRTAEIINYAAEEGLRMEGEVLEGGSFEAASKKKIAVVRREPVGLVLAISPFNYPVNLAGSKIAPALIAGNVIAFKPPTQGSISGLLLAEAFAEAGLPAGVFNTITGRGSEIGDYIVEHQAVNFINFTGSTGIGERIGKMAGMRPIMLELGGKDSAIVLEDADLELTAKNIIAGAFGYSGQRCTAVKRVLVMESVADELVEKIREKVLALTIGNPEDDADITPLIDTKSADYVEGLINDANDKGAAALTEIKREGNLICPILFDKVTTDMRLAWEEPFGPVLPIIRVTSVEEAIEISNKSEYGLQASIFTNDFPRAFGIAEQLEVGTVHINNKTQRGTDNFPFLGAKKSGAGIQGVKYSIEAMTTVKSVVFDIK,seq_2b547d2fc567c26d,pyruvate +fold5_MD_idx001596,test,O=CC(O)COP(=O)(O)O,MQFALALDTNSGPHQIRSCEGDGIDRLEKLSIGGRKQEKALRNRCFGGRVAATTQCILTSDACPETLHSQTQSSRKNYADANRVSAIILGGGTGSQLFPLTSTRATPAVPVGGCYRLIDIPMSNCFNSGINKIFVMSQFNSTSLNRHIHRTYLEGGINFADGSVQVLAATQMPEEPAGWFQGTADSIRKFIWVLEDYYSHKSIDNIVILSGDQLYRMNYMELVQKHVEDDADITISCAPVDESRASKNGLVKIDHTGRVLQFFEKPKGADLNSMRVETNFLSYAIDDAQKYPYLASMGIYVFKKDALLDLLKSKYTQLHDFGSEILPRAVLDHSVQACIFTGYWEDVGTIKSFFDANLALTEQPSKFDFYDPKTPFFTAPRCLPPTQLDKCKMKYAFISDGCLLRECNIEHSVIGVCSRVSSGCELKDSVMMGADTYETEEEASKLLLAGKVPVGIGRNTKIRNCIIDMNARIGKNVVITNSKGIQEADHPEEGYYIRSGITVILKNATINDGSVI,seq_9928be3f47a0442d,pyruvate +fold5_MD_idx001602,test,Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1,MDPPRASHLSPRKKRPRQTGALMASSPQDIKFQDLVVFILEKKMGTTRRAFLMELARRKGFRVENELSDSVTHIVAENNSGSDVLEWLQAQKVQVSSQPELLDVSWLIECIRAGKPVEMTGKHQLVVRRDYSDSTNPGPPKTPPIAVQKISQYACQRRTTLNNCNQIFTDAFDILAENCEFRENEDSCVTFMRAASVLKSLPFTIISMKDTEGIPCLGSKVKGIIEEIIEDGESSEVKAVLNDERYQSFKLFTSVFGVGLKTSEKWFRMGFRTLSKVRSDKSLKFTRMQKAGFLYYEDLVSCVTRAEAEAVSVLVKEAVWAFLPDAFVTMTGGFRQGKKMGHDVDFLITSPGSTEDEEQLLQKVMNLWEKKGLLLYYDLVESTFEKLRLPSRKVDALDHFQKCFLIFKLPRQRVDSDQSSWQEGKTWKAIRVDLVLCPYERRAFALLGWTGSRQFERDLRRYATHERKMILDNHALYDKTKRIFLKAESEEEIFAHLGLDYIEPWERNA,seq_0df467b077461e49,"gossylic nitrile 1,1'-diacetate" +fold5_MD_idx001613,test,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MATTHLDVCAVVPAAGFGRRMQTECPKQYLSIGNQTILEHSVHALLAHPRVKRVVIAISPGDSRFAQLPLANHPRITVVDGGEERADSVLAGLKAAGDAQWVLVHDAAAPCLHQDDLARLLALSETSRTGGILAAPVRDTMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGATITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT,seq_3e4c2855af983dff,nadh +fold5_MD_idx001616,test,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MATTHLDVCAVVPAAGFGRRMQTECPSQYLSIGNQTILEHSVHALLAHPRVKRVVIAISPGDSRFAQLPLANHPRITVVDGGEERADSVLAGLKAAGDAQWVLVHDAARPCLHQDDLARLLALSETSRTGGILAAPVRDTMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGATITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT,seq_8724bea682c35e9e,nad+ +fold5_MD_idx001618,test,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MATTHLDVCAVVPAAGFGRRMQTECPSQYLSIGNQTILEHSVYALLAHPRVKRVVIAISPGDSRFAQLPLANHPQITVVDGGDERADSVLAGLKAAGDAQWVLVHDAARPCLHQDDLARLLALSETSRTGGILAAPVRDTMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGAAITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT,seq_cb85a38a7064dbad,nad+ +fold5_WT_idx001621,test,CCCCCCCCCCCCC/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MWVCSTLWRVRTPARQWRGLLPASGCHGPAASSYSASAEPARVRALVYGHHGDPAKVVELKNLELAAVRGSDVRVKMLAAPINPSDINMIQGNYGFLPELPAVGGNEGVAQVVAVGSNVTGLKPGDWVIPANAGLGTWRTEAVFSEEALIQVPSDIPLQSAATLGVNPCTAYRMLMDFEQLQPGDSVIQNASNSGVGQAVIQIAAALGLRTINVVRDRPDIQKLSDRLKSLGAEHVITEEELRRPEMKNFFKDMPQPRLALNCVGGKSSTELLRQLARGGTMVTYGGMAKQPVVASVSLLIFKDLKLRGFWLSQWKKDHSPDQFKELILTLCDLIRRGQLTAPACSQVPLQDYQSALEASMKPFISSKQILTM,seq_ca97ce7d71b7fc78,3-acetylpyridine-adenine dinucleotide +fold5_MD_idx001622,test,C[C@](O)(CO)[C@H](O)COP(=O)(O)O,MATTHLDVCAVVPAAGFGKRMQTECPKQYLSIGNQTILEHSVHALLAHPRVKRVVIAISPGDSRFAQLPLANHPRITVVDGGEERADSVLAGLKAAGDAQWVLVHDAARPCLHQDDLARLLALSETSRTGGILAAPVRDTMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGATITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT,seq_338105b93dea0b2f,3-acetylpyridine-adenine dinucleotide +fold5_MD_idx001624,test,C[C@](O)(CO)[C@H](O)COP(=O)(O)O,MATTHLDVCAVVPAAGFGKRMQTECPKQYLSIGNQTILEHSVYALLAHPRVKRVVIAISPGDSRFAQLPLANHPQITVVDGGDERADSVLAGLKAAGDAQWVLVHDAARPCLHQDDLARLLALSETSRTGGILAAPVRDTMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGAAITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT,seq_60a1ce84a30cb2cc,3-acetylpyridine-adenine dinucleotide +fold5_WT_idx001627,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MPKLQEMMTIVSQREVASNIFEMVLKGELVEEMDLPGQFLHLAVPNASMLLRRPISISSWDKVAKTCTILYRIGDETSGTYEISKLQSGAKIDVMGPLGNGFPVDEVVSTDKILIVGGGIGVPPLYELAKQLEEKNCQMTILLGFASEKVKILEKEFAELKNVSLKIATDDGSYGTKGHVGMLMEEIDFEVDALYTCGAPAMLKAVAKKYEQLERLYISMESRMACGIGACYACVEHDKEDENHALKVCEDGPVFLGKQLLL,seq_2d8c11cc9a6914c7,pyruvate +fold5_MD_idx001632,test,C[C@](O)(CO)[C@H](O)COP(=O)(O)O,MATTHLDVCAVVPAAGFGRRMQTECPSQYLSIGNQTILEHSVHALLAHPRVKRVVIAISPGDSRFAQLPLANHPQITVVDGGDERADSVLAGLKAAGDAQWVLVHDAARPCLHQDDLARLLALSETSRTGGILAAPVRDTMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGATITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT,seq_d4917d43ca508ed8,nadh +fold5_WT_idx001636,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MDLSAASHRIPLSDGNSIPIIGLGTYSEPKSTPKGACATSVKVAIDTGYRHIDGAYIYQNEHEVGEAIREKIAEGKVRREDIFYCGKLWATNHVPEMVRPTLERTLRVLQLDYVDLYIIEVPMAFKPGDEIYPRDENGKWLYHKSNLCATWEAMEACKDAGLVKSLGVSNFNRRQLELILNKPGLKHKPVSNQVECHPYFTQPKLLKFCQQHDIVITAYSPLGTSRNPIWVNVSSPPLLKDALLNSLGKRYNKTAAQIVLRFNIQRGVVVIPKSFNLERIKENFQIFDFSLTEEEMKDIEALNKNVRFVELLMWRDHPEYPFHDEY,seq_650d7a9f6248aa6d,nadh +fold5_MD_idx001641,test,N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(O)n1,MKEFYLTVEQIGDSIFERYIDSNGRERTREVEYKPSLFAHCPESQATKYFDIYGKPCTRKLFANMRDASQWIKRMEDIGLEALGMDDFKLAYLSDTYNYEIKYDHTKIRVANFDIEVTSPDGFPEPSQAKHPIDAITHYDSIDDRFYVFDLLNSPYGNVEEWSIEIAAKLQEQGGDEVPSEIIDKIIYMPFDNEKELLMEYLNFWQQKTPVILTGWNVESFDIPYVYNRIKNIFGESTAKRLSPHRKTRVKVIENMYGSREIITLFGISVLDYIDLYKKFSFTNQPSYSLDYISEFELNVGKLKYDGPISKLRESNHQRYISYNIIDVYRVLQIDAKRQFINLSLDMGYYAKIQIQSVFSPIKTWDAIIFNSLKEQNKVIPQGRSHPVQPYPGAFVKEPIPNRYKYVMSFDLTSLYPSIIRQVNISPETIAGTFKVAPLHDYINAVAERPSDVYSCSPNGMMYYKDRDGVVPTEITKVFNQRKEHKGYMLAAQRNGEIIKEALHNPNLSVDEPLDVDYRFDFSDEIKEKIKKLSAKSLNEMLFRAQRTEVAGMTAQINRKLLINSLYGALGNVWFRYYDLRNATAIATFGQMALQWIERKVNEYLNEVCGTEGEAFVLYGDTDSIYVSADKIIDKVGESKFRDTNHWVDFLDKFARERMEPAIDRGFREMCEYMNNKQHLMFMDREAIAGPPLGSKGIGGFWTGKKRYALNVWDMEGTRYAEPKLKIMGLETQKSSTPKAVQKALKECIRRMLQEGEESLQEYFKEFEKEFRQLNYISIASVSSANNIAKYDVGGFPGPKCPFHIRGILTYNRAIKGNIDAPQVVEGEKVYVLPLREGNPFGDKCIAWPSGTEITDLIKDDVLHWMDYTVLLEKTFIKPLEGFTSAAKLDYEKKASLFDMFDF,seq_00482fa9f6484e31,nadh +fold5_MD_idx001645,test,N=c1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O3)c2[nH]1,MKEFYLTVEQIGDSIFERYIDSNGRERTREVEYKPSLFAHCPESQATKYFDIYGKPCTRKLFANMRDASQWIKRMEDIGLEALGMDDFKLAYLSDTYNYEIKYDHTKIRVANFDIEVTSPDGFPEPSQAKHPIDAITHYDSIDDRFYVFDLLNSPYGNVEEWSIEIAAKLQEQGGDEVPSEIIDKIIYMPFDNEKELLMEYLNFWQQKTPVILTGWNVESFAIPYVYNRIKNIFGESTAKRLSPHRKTRVKVIENMYGSREIITLFGISVLDYIDLYKKFSFTNQPSYSLDYISEFELNVGKLKYDGPISKLRESNHQRYISYNIIAVYRVLQIDAKRQFINLSLDMGYYAKIQIQSVFSPIKTWDAIIFNSLKEQNKVIPQGRSHPVQPYPGAFVKEPIPNRYKYVMSFDLTSLYPSIIRQVNISPETIAGTFKVAPLHDYINAVAERPSDVYSCSPNGMMYYKDRDGVVPTEITKVFNQRKEHKGYMLAAQRNGEIIKEALHNPNLSVDEPLDVDYRFDFSDEIKEKIKKLSAKSLNEMLFRAQRTEVAGMTAQINRKLLINSLYGALGNVWFRYYDLRNATAITTFGQMALQWIERKVNEYLNEVCGTEGEAFVLYGDTDSIYVSADKIIDKVGESKFRDTNHWVDFLDKFARERMEPAIDRGFREMCEYMNNKQHLMFMDREAIAGPPLGSKGIGGFWTGKKRYALNVWDMEGTRYAEPKLKIMGLETQKSSTPKAVQKALKECIRRMLQEGEESLQEYFKEFEKEFRQLNYISIASVSSANNIAKYDVGGFPGPKCPFHIRGILTYNRAIKGNIDAPQVVEGEKVYVLPLREGNPFGDKCIAWPSGTEITDLIKDDVLHWMDYTVLLEKTFIKPLEGFTSAAKLDYEKKASLFDMFDF,seq_f57506171f0f6911,nadh +fold5_WT_idx001645,test,N[C@@H](CC1(C(=O)O)C=CC(O)C=C1)C(=O)[O-],MLLHFSPAKPLISPPNLRRNSPTFLISPPRSLRIRAIDAAQIFDYETQLKSEYRKSSALKIAVLGFGNFGQFLSKTLIRHGHDLITHSRSDYSDAANSIGARFFDNPHDLCEQHPDVVLLCTSILSTESVLRSFPFQRLRRSTLFVDVLSVKEFPKALFIKYLPKEFDILCTHPMFGPESGKHSWSGLPFVYDKVRIGDAASRQERCEKFLRIFENEGCKMVEMSCEKHDYYAAGSQFVTHTMGRVLEKYGVESSPINTKGYETLLDLVENTSSDSFELFYGLFMYNPNALEQLERLDMAFESVKKELFGRLHQQYRKQMFGGEVQSPKKTEQKLLNDGGVVPMNDISSSSSSSSSSS,seq_30c67122aa6d5b38,nadh +fold5_WT_idx001646,test,O=C(O)C(=O)CC1(C(=O)O)C=CC(O)C=C1,MLLHFSPAKPLISPPNLRRNSPTFLISPPRSLRIRAIDAAQIFDYETQLKSEYRKSSALKIAVLGFGNFGQFLSKTLIRHGHDLITHSRSDYSDAANSIGARFFDNPHDLCEQHPDVVLLCTSILSTESVLRSFPFQRLRRSTLFVDVLSVKEFPKALFIKYLPKEFDILCTHPMFGPESGKHSWSGLPFVYDKVRIGDAASRQERCEKFLRIFENEGCKMVEMSCEKHDYYAAGSQFVTHTMGRVLEKYGVESSPINTKGYETLLDLVENTSSDSFELFYGLFMYNPNALEQLERLDMAFESVKKELFGRLHQQYRKQMFGGEVQSPKKTEQKLLNDGGVVPMNDISSSSSSSSSSS,seq_30c67122aa6d5b38,3-hydroxypyruvate +fold5_WT_idx001658,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MNHSLKPWNTFGIDHNAQHIVCAEDEQQLLNAWQYATAEGQPVLILGEGSNVLFLEDYRGTVIINRIKGIEIHDEPDAWYLHVGAGENWHRLVKYTLQEGMPGLENLALIPGCVGSSPIQNIGAYGVELQRVCAYVDSVELATGKQVRLTAKECRFGYRDSIFKHEYQDRFAIVAVGLRLPKEWQPVLTYGDLTRLDPTTVTPQQVFNAVCHMRTTKLPDPKVNGNAGSFFKNPVVSAETAKALLSQFPTAPNYPQADGSVKLAAGWLIDQCQLKGMQIGGAAVHRQQALVLINEDNAKSEDVVQLAHHVRQKVGEKFNVWLEPEVRFIGASGEVSAVETIS,seq_22b573638e1e37d5,nadh +fold5_WT_idx001665,test,COS(=O)(=O)[O-].C[n+]1c2ccccc2nc2ccccc21,MLRSLLLRRSVGHSLGTLSPSSSTIRSSFSPHRTLCTTGQTLTPPPPPPPRPPPPPPATASEAQFRKYAGYAALAIFSGVATYFSFPFPENAKHKKAQIFRYAPLPEDLHTVSNWSGTHEVQTRNFNQPENLADLEALVKESHEKKLRIRPVGSGLSPNGIGLSRSGMVNLALMDKVLEVDKEKKRVTVQAGIRVQQLVDAIKDYGLTLQNFASIREQQIGGIIQVGAHGTGARLPPIDEQVISMKLVTPAKGTIELSREKDPELFHLARCGLGGLGVVAEVTLQCVARHELVEHTYVSNLQEIKKNHKKLLSANKHVKYLYIPYTDTVVVVTCNPVSKWSGPPKDKPKYTTDEAVQHVRDLYRESIVKYRVQDSGKKSPDSSEPDIQELSFTELRDKLLALDPLNDVHVAKVNQAEAEFWKKSEGYRVGWSDEILGFDCGGQQWVSESCFPAGTLANPSMKDLEYIEELKKLIEKEAIPAPAPIEQRWTARSKSPISPAFSTSEDDIFSWVGIIMYLPTADPRQRKDITDEFFHYRHLTQKQLWDQFSAYEHWAKIEIPKDKEELEALQARIRKRFPVDAYNKARRELDPNRILSNNMVEKLFPVSTTA,seq_4871e54ef41d43eb,pyruvate +fold5_MD_idx001665,test,N[C@@H](CS)C(=O)O,QKVLGRIQAQVLRSRATNALANVVRHEATSSRTAAKPAATSKEFRERQVRFNIKNEQTEGRPLYLDAQATTPMDPRVLDAMLPYLTNFYGNPHSRTHAYGWETESAVEKAREQVATLIGADPKEIIFTSGATESNNIAVKGVARFYGTKKRHVITTQTEHKCVLDSCRALENEGFKVTYLPVLANGLIDLQQLEETITSETSLVSIMTVNNEIGVRQPVDEIGKLCRSRRVFFHTDAAQAVGKVPLDVNAMNIDLMSISGHKIYGPKGVGALYVRRRPRVRLEPIQSGGGQERGLRSGTVPAPLAVGLGAAAELSLREMDYDKKWVDFLSNRLLDRISSALPHVIRNGDAKATYNGCLNLSFAYVEGESLLMALKDVALSSGSACTSASLEPSYVLRAIGTDEDLAHSSIRFGIGRFTTVEEVDYTADKCIKHVERLREMSPLWEMVQEGIDLKTIQWSQH,seq_13d9f17691ef0899,pyruvate +fold5_MD_idx001667,test,N[C@@H](CS)C(=O)O,STRRQAITLYRNLLRESEKLPSYNFRMYAARKIRDTFRANRSTRDFAEIDRQMAEGQQNLELIRRQVIIGHLYSADKLVIENKKTLKPSDD,seq_4349b9b514fdcf47,pyruvate +fold5_WT_idx001692,test,CCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MAEMATATRLLGWRVASWRLRPPLAGFVSQRAHSLLPVDDAINGLSEEQRQLRQTMAKFLQEHLAPKAQEIDRSNEFKNLREFWKQLGNLGVLGITAPVQYGGSGLGYLEHVLVMEEISRASGAVGLSYGAHSNLCINQLVRNGNEAQKEKYLPKLISGEYIGALAMSEPNAGSDVVSMKLKAEKKGNHYILNGNKFWITNGPDADVLIVYAKTDLAAVPASRGITAFIVEKGMPGFSTSKKLDKLGMRGSNTCELIFEDCKIPAANILGHENKGVYVLMSGLDLERLVLAGGPLGLMQAVLDHTIPYLHVREAFGQKIGHFQLMQGKMADMYTRLMACRQYVYNVAKACDEGHCTAKDCAGVILYSAECATQVALDGIQCFGGNGYINDFPMGRFLRDAKLYEIGAGTSEVRRLVIGRAFNADFH,seq_19ec01d58c9cd841,pyruvate +fold5_WT_idx001697,test,CCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MAAGFGRCCRVLRSISRFHWRSQHTKANRQREPGLGFSFEFTEQQKEFQATARKFAREEIIPVAAEYDKTGEYPVPLIRRAWELGLMNTHIPENCGGLGLGTFDACLISEELAYGCTGVQTAIEGNSLGQMPIIIAGNDQQKKKYLGRMTEEPLMCAYCVTEPGAGSDVAGIKTKAEKKGDEYIINGQKMWITNGGKANWYFLLARSDPDPKAPANKAFTGFIVEADTPGIQIGRKELNMGQRCSDTRGIVFEDVKVPKENVLIGDGAGFKVAMGAFDKTRPVVAAGAVGLAQRALDEATKYALERKTFGKLLVEHQAISFMLAEMAMKVELARMSYQRAAWEVDSGRRNTYYASIAKAFAGDIANQLATDAVQILGGNGFNTEYPVEKLMRDAKIYQIYEGTSQIQRLIVAREHIDKYKN,seq_adf99399828d42be,3-bromopyruvate +fold5_WT_idx001702,test,CCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MAAMFRRSCRVLRSLSHFGWRSQHTKAVPQCEPGSGFSFELTEQQKEFQATARKFAREEIIPVAAEYDRTGEYPVPLLKRAWELGLMNTHIPESFGGLGLGIIDSCLITEELAYGCTGVQTAIEANTLGQVPLIIGGNYQQQKKYLGRMTEEPLMCAYCVTEPGAGSDVAGIKTKAEKKGDEYIINGQKMWITNGGKANWYFLLARSDPDPKAPASKAFTGFIVEADTPGVQIGRKEINMGQRCSDTRGIVFEDVRVPKENVLTGEGAGFKIAMGTFDKTRPPVAAGAVGLAQRALDEATKYALERKTFGKLLAEHQGISFLLADMAMKVELARLSYQRAAWEIDSGRRNTYYASIAKAYAADIANQLATDAVQVFGGNGFNTEYPVEKLMRDAKIYQIYEGTAQIQRIIIAREHIGRYKN,seq_bc8d2afced24eded,nadh +fold5_MD_idx001706,test,CCCCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MLRSCAARLRTLGALCLPPVGRRLPGSEPRPELRSFSSEVILKDCSVPNPSWNKDLRLLFDQFMKKCEDGSWKRLPSYKRTPTEWIQDFKTHFLDPKLMKEEQMSQAQLFTRSFDDGLGFEYVMFYNDIEKRMVCLFQGGPYLEGPPGFIHGGAIATMIDATVGMCAMMAGGIVMTANLNINYKRPIPLCSVVMINSQLDKVEGRKFFVSCNVQSVDEKTLYSEATSLFIKLNPAKSLT,seq_0c3ca2d4929c5408,2-oxobutyrate +fold5_WT_idx001713,test,CCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MAARLLLRSLRVLSARSATLPPPSARCSHSGAEARLETPSAKKLTDIGIRRIFSSEHDIFRESVRKFFQEEVIPYHEEWEKAGEVSRELWEKAGKQGLLGINIAEKHGGIGGDLLSTAVTWEEQAYSNCTGPGFSLHSDIVMPYIANYGTKEQIEQFIPQMTAGKCIGAIAMTEPGAGSDLQGVRTNAKRSGSDWILNGSKVFITNGWLSDLVIVVAVTNREARSPAHGISLFLVENGMKGFIKGKKLHKMGMKAQDTAELFFEDVRLPASALLGEENKGFYYLMQELPQERLLIADLAISACEFMFEETRNYVRQRKAFGKTVAHIQTVQHKLAELKTNICVTRAFVDSCLQLHETKRLDSASASMAKYWASELQNTVAYQCVQLHGGWGYMWEYPIAKAYVDARVQPIYGGTNEIMKELIARQIVSDS,seq_65e8b421b2e5b01d,nad+ +fold5_MD_idx001713,test,CCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MLRSCAARLRTLGALCLPPVGRRLPGSEPRPELRSFSSEVILKDCSVPNPSWNKDLRLLFDQFMKKCEDGSWKRLPSYKRTPTEWIQDFKTHFLDPKLMKEEQMSQAQLFTRSFDDGLGFEYVMFYNDIEKRMVCLFQGGPYLEGPPGFIHGGAIATMIDATVGMCAMMAGGIVMTANLNINYKRPIPLCSVVMINSQLDKVEGRKFFVSCNVQSVDEKTLYSEATSLFIKLNPAKSLT,seq_0c3ca2d4929c5408,nad+ +fold5_MD_idx001716,test,CCCCCCCC/C=C\CCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MLRSCAARLRTLGALCLPPVGRRLPGSEPRPELRSFSSEVILKDCSVPNPSWNKDLRLLFDQFMKKCEDGSWKRLPSYKRTPTEWIQDFKTHFLDPKLMKEEQMSQAQLFTRSFDDGLGFEYVMFYNDIEKRMVCLFQGGPYLEGPPGFIHGGAIATMIDATVGMCAMMAGGIVMTANLNINYKRPIPLCSVVMINSQLDKVEGRKFFVSCNVQSVDEKTLYSEATSLFIKLNPAKSLT,seq_0c3ca2d4929c5408,nad+ +fold5_WT_idx001719,test,O=O,MTASLTTKFLNNTYENPFMNASGVHCMTTQELDELANSKAGAFITKSATTLEREGNPEPRYISVPLGSINSMGLPNEGIDYYLSYVLNRQKNYPDAPAIFFSVAGMSIDENLNLLRKIQDSEFNGITELNLSCPNVPGKPQVAYDFDLTKETLEKVFAFFKKPLGVKLPPYFDFAHFDIMAKILNEFPLAYVNSINSIGNGLFIDVEKESVVVKPKNGFGGIGGEYVKPTALANVRAFYTRLRPEIKVIGTGGIKSGKDAFEHLLCGASMLQIGTELQKEGVKIFERIEKELKDIMEAKGYTSIDQFRGKLNSI,seq_11799e02e8f07cc7,1-pentanol +fold5_WT_idx001720,test,O=C(O)[C@@H]1CC(O)=NC(O)=N1,MTASLTTKFLNNTYENPFMNASGVHCMTTQELDELANSKAGAFITKSATTLEREGNPEPRYISVPLGSINSMGLPNEGIDYYLSYVLNRQKNYPDAPAIFFSVAGMSIDENLNLLRKIQDSEFNGITELNLSCPNVPGKPQVAYDFDLTKETLEKVFAFFKKPLGVKLPPYFDFAHFDIMAKILNEFPLAYVNSINSIGNGLFIDVEKESVVVKPKNGFGGIGGEYVKPTALANVRAFYTRLRPEIKVIGTGGIKSGKDAFEHLLCGASMLQIGTELQKEGVKIFERIEKELKDIMEAKGYTSIDQFRGKLNSI,seq_11799e02e8f07cc7,1-octanol +fold5_MD_idx001730,test,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,MRRSVYLDNTIEFLRGRVYLGAYDYTPEDTDELVFFTVEDAIFYNSFHLDFGPMNIGHLYRFAVIFHEILNDPENANKAVVFYSSASTRQRANAACMLCCYMILVQAWTPHQVLQPLAQVDPPFMPFRDAGYSNADFEITIQDVVYGVWRAKEKGLIDLHSFNLESYEKYQHVEFGDFNVLTPDFIAFASPQEDHPKGYLATKSSHLNQPFKSVLNFFANNNVQLVVRLNSHLYNKKHFEDIGIQHLDLIFEDGTCPDLSIVKNFVGAAETIIKRGGKIAVHCKAGLGRTGCLIGAHLIYTYGFTANECIGFLRFIRPGMVVGPQQHWLYLHQNDFREWKYTTRISLKPSEAIGGLYPLISLEEYRLQKKKLKDDKRVAQNNIEGELRDLTMTPPSNGHGALSARNSSQPSTANNGSNSFKSSAVPQTSPGQPRKGQNGSNTIEDINNNRNPTSHANRKVVIESNNSDDESMQDTNGTSNHYPKVSRKKNDISSASSSRMEDNEPSATNINNAADDTILRQLLPKNRRVTSGRRTTSAAGGIRKISGSIKK,seq_e6cd15af999bd3e6,"1,5-anhydro-d-fructose" +fold5_WT_idx001735,test,CC(C)C[C@H](N)C(=O)O,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,seq_0315d793f068a19d,d-glucosone +fold5_MD_idx001736,test,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,MNLSLSDLHRQVSRLVQQESGDCTGKLRGNVAANKETTFQGLTIASGARESEKVFAQTVLSHVANIVLTQEDTAKLLQSTVKHNLNNYELRSVGNGNSVLVSLRSDQMTLQDAKVLLEAALRQESGARGHVSSHSHSVLHAPGTPVREGLRSHLDPRTPPLPPRERPHTSGHHGAGEARATAPSTVSPYGPEARAELSSRLTTLRNTLAPATNDPAYLQACGGEKLNRFRDIQCCRQTAVRADLNANYIQVGNTRTIACQYPLQSQLESHFRMLAENRTPVLAVLASSSEIANQRFGMPDYFRQSGTYGSITVESKMTQQVGLGDGIMADMYTLTIREAGQKTISVPVVHVGNWPDQTAVSSEVTKALASLVDQTAETKRNMYESKGSSAVADDSKLRPVIHCRAGVGRTAQLIGAMCMNDSRNSQLSVEDMVSQMRVQRNGIMVQKDEQLDVLIKLAEGQGRPLLNS,seq_edb7d566ab75c20a,l-homoserine +fold5_MD_idx001741,test,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,MNLSLSDLHRQVSRLVQQESGDCTGKLRGNVAANKETTFQGLTIASGARESEKVFAQTVLSHVANIVLTQEDTAKLLQSTVKHNLNNYELRSVGNGNSVLVSLRSDQMTLQDAKVLLEAALRQESGARGHVSSHSHSVLHAPGTPVREGLRSHLDPRTPPLPPRERPHTSGHHGAGEARATAPSTVSPYGPEARAELSSRLTTLRNTLAPATNDPRYLQACGGEKLNRFRDIQCCRQTAVRADLNANYIQVGNTRTIACQYPLQSQLESHFRMLAENRTPVLAVLASSSEIANQRFGMPDYFRQSGTYGSITVESKMTQQVGLGDGIMADMYTLTIREAGQKTISVPVVHVGNWPDQTAVSSEVTKALASLVDQTAETKRNMYESKGSSAVADDSKLRPVIHCRAGVGRTAQLIGAMCMNDSRNSQLSVEDMVSQMRVQKNGIMVQKDEQLDVLIKLAEGQGRPLLNS,seq_f94428f1a7c1ee62,nad+ +fold5_MD_idx001742,test,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,MNLSLSDLHRQVSRLVQQESGDCTGKLRGNVAANKETTFQGLTIASGARESEKVFAQTVLSHVANIVLTQEDTAKLLQSTVKHNLNNYELRSVGNGNSVLVSLRSDQMTLQDAKVLLEAALRQESGARGHVSSHSHSVLHAPGTPVREGLRSHLDPRTPPLPPRERPHTSGHHGAGEARATAPSTVSPYGPEARAELSSRLTTLRNTLAPATNDPRYLQACGGEKLNRFRDIQCCRQTAVRADLNANYIQVGNTRTIACQYPLQSQLESHFRMLAENRTPVLAVLASSSEIANQRFGMPDYFRQSGTYGSITVESKMTQQVGLGDGIMADMYTLTIREAGQKTISVPVVHVGNWPDQTAVSSEVTKALASLVDQTAETKRNMYESKGSSAVADDSKLRPVIHCRAGVGRTAQLIGAMCMNDSRNSQLSVEDMVSQMRVQRNGIMVAKDEQLDVLIKLAEGQGRPLLNS,seq_020bbd06520f7b08,(s)-1-phenylethanol +fold5_WT_idx001754,test,N,MRDVFEMMDRYGHEQVIFCRHPQTGLKAIIALHNTTAGPALGGCRMIPYASTDEALEDVLRLSKGMTYKCSLADVDFGGGKMVIIGDPKKDKSPELFRVIGRFVGGLNGRFYTGTDMGTNPEDFVHAARESKSFAGLPKSYGGKGDTSIPTALGVFHGMRATARFLWGTDQLKGRVVAIQGVGKVGERLLQLLVEVGAYCKIADIDSVRCEQLKEKYGDKVQLVDVNRIHKESCDIFSPCAKGGVVNDDTIDEFRCLAIVGSANNQLVEDRHGALLQKRSICYAPDYLVNAGGLIQVADELEGFHEERVLAKTEAIYDMVLDIFHRAKNENITTCEAADRIVMERLKKLTDIRRILLEDPRNSARR,seq_853e1902c5f50c49,nadh +fold5_MD_idx001755,test,CCOP(=O)(OCC)Oc1ccc([N+](=O)[O-])cc1,MQTRRVVLKSAAAAGTLLGGLAGCASVAGSIGTGDRINTVRGPITISEAGFTLTHEHICGSSAGFLRAWPEFFGSRKALAEKAVRGLRRARAAGVRTIVDVSTFDIGRDVSLLAEVSRAADVNIVAATGLWFDPPLSMRLRSVEELTQFFLREIQYGIEDTGIRAGIIKVATTGKATPFQELVLKAAARASLATGVPVTTHTAASQRDGEQQAAIFESEGLSPSRVCIGHSDDTDDLSYLTALAARGYLIGLDHIPHSAIGLEDNASASALLGIRSWQTRALLIKALIDQGYMKQILVSNDWLFGFSSYVTNIMDVMDRVNPDGMAFIPLRVIPFLREKGVPQETLAGITVTNPARFLSPTLRAS,seq_04489515c958fd68,3-oxooctanoyl-coa +fold5_WT_idx001756,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MTVLIIGMGNIGKKLVELGNFEKIYAYDRISKDIPGVVRLDEFQVPSDVSTVVECASPEAVKEYSLQILKNPVNYIIISTSAFADEVFRERFFSELKNSPARVFFPSGAIGGLDVLSSIKDFVKNVRIETIKPPKSLGLDLKGKTVVFEGSVEEASKLFPRNINVASTIGLIVGFEKVKVTIVADPAMDHNIHIVRISSAIGNYEFKIENIPSPENPKTSMLTVYSILRTLRNLESKIIFG,seq_d44a87a36bb84ad7,nadh +fold5_MD_idx001759,test,CCOP(=O)(OCC)Oc1ccc([N+](=O)[O-])cc1,MQTRRVVLKSAAAAGTLLGGLAGCASVAGSIGTGDRINTVRGPITISEAGFTLTHEHICGSSAGFLRAWPEFFGSRKALAEKAVRGLRRARAAGVRTIVDVSTFDIGRDVSLLAEVSRAADVHIVAATGLWFDPPLSMRLRSVEELTQFFLREIQYGIEDTGIRAGIIKVATTGKATPFQELVLKAAARASLATGVPVTTHTAASQRDGEQQAAIFESEGLSPSRVCIGNSDDTDDLSYLTALAARGYLIGLDHIPHSAIGLEDNASASALLGIRSWQTRALLIKALIDQGYMKQILVSNDWLFGFSSYVTNIMDVMDRVNPDGMAFIPLRVIPFLREKGVPQETLAGITVTNPARFLSPTLRAS,seq_a7859d304b43fb27,nadh +fold5_MD_idx001763,test,O=[N+]([O-])c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,MEKQWWKESVVYQIYPRSFMDSNGDGIGDLRGIISKLDYLKELGIDVIWLSPVYESPNDDNGYDISDYCKIMNEFGTMEDWDELLHEMHERNMKLMMDLVVNHTSDEHNWFIESRKSKDNKYRDYYIWRPGKEGKEPNNWGAAFSGSAWQYDEMTDEYYLHLFSKKQPDLNWDNEKVRQDVYEMMKFWLEKGIDGFRMNVINFISKEEGLPTVETEEEGYVSGHKHFMNGPNIHKYLHEMNEEVLSHYDIMTVGEMPGVTTEEAKLYTGEERKELQMVFQFEHMDLDSGEGGKWDVKPCSLLTLKENLTKWQKALEHTGWNSLYWNNHDQPRVVSRFGNDGMYRIESAKMLATVLHMMKGTPYIYQGEEIGMTNVRFESIDEYRDIETLNMYKEKVMERGEDIEKVMQSIYIKGRDNARTPMQWDDQNHAGFTTGEPWITVNPNYKEINVKQAIQNKDSIFYYYKKLIELRKNNEIVVYGSYDLILENNPSIFAYVRTYGVEKLLVIANFTAEECIFELPEDISYSEVELLIHNYDVENGPIENITLRPYEAMVFKLK,seq_064f566747175062,testosterone +fold5_MD_idx001775,test,O=C1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccccc2N1O,MALLAAATLNPTTHLSLRSRAGRNSENLWLRSAASSQKSKGRFCNLTIRAGTPSKPAEPIGPVFTKLKPWQIPKRDWFDKDFLFGASTSAYQIEGAWNEDGKGPSTWDHFCHTYPERISDRTNGDVAANSYHLYEEDVKALKDMGMKVYRFSIAWSRILPDGTGKVNQAGIDYYNKLINSLIDNDIVPYVTIWHWDTPQALEDKYGGFLNRKIVDDYKQFAEVCFKNFGDRVKNWFTFNEPHTYCCFSYGEGIHAPGRCSPGMDCAVPKGDSLREPYTAGHHILLAHAEAVELFKACYNKHGDSKIGMAFDVMGYEPFQDSFLDDQARERSIDYNLGWFLEPVVRGDYPFSMRSLIGDRLPKFTKEEQEKLASSCDIMGLNYYTSRFSKHIDISSDFTPKLNTDDAYASSETKGSDGNDIGPITGTYWIYMYPKGLTDLLLIMKEKYGNPPIFITENGIADVDFDPTMTDPLDDWKRLDYLQRHISAVKDAIDQGADVRGHFTWGLIDNFEWSLGYSSRFGLVYIDKKDGNKRKLKKSAKWFAKFNSVPKRLLKTTNNNATVTVTSVSV,seq_e3065958d9876e07,pregnanediol +fold5_MD_idx001777,test,O=C1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccccc2N1O,MALLVGGTLNPTTHLSLRSRAGRNSENVWLRSAASSQTSKGRFCNLTVRAGTPSKPSEPIGPVFTKLKPWQIPKRDWFSKDFLFGASTSAYQIEGAWNEDGKGPSTWDHFCHTYPERISDGTNGDVAANSYHMYEEDVKALKDMGMKVYRFSISWSRILPNGTGKPNQKGIDYYNNLINSLIRHGIVPYVTIWHWDTPQALEDKYGGFLDKQIVNDYKYFAELCFQSFGDRVKNWFTFNEPHTYCCFSYGEGIHAPGRCSPGLDCAVPEGDSLREPYTAGHHILLAHAEAVELFKAHYNKHGDSKIGMAFDVMGYEPYQDSFLDDQARERSIDYNMGWFLEPVVRGDYPFSMRSLIGDRLPMFTKEEQEKLGSLCDIMGLNYYTSRFSKHVDISSDYTPTLNTDDAYASSETTGSDGNEIGPITGTYWIYMYPKGLTDLLLIMKEKYGNPPIFITENGIADVESDPEMPDPLDDWKRLDYLQRHISAVKDAIDQGADVRGHFTWGLIDNFEWGSGYSSRFGLVYIDKEDGNKRKLKKSAKWFAKFNSVPKTLLKTTNNNATVTASVSV,seq_c2d4512c8be34a63,nadp+ +fold5_WT_idx001778,test,N[C@H](CCC(=O)O)C(=O)O,MDTARIAVVGAGVVGLSTAVCISKLVPRCSVTIISDKFTPDTTSDVAAGMLIPHTYPDTPIHTQKQWFRETFNHLFAIANSAEAGDAGVHLVSGWQIFQSTPTEEVPFWADVVLGFRKMTEAELKKFPQYVFGQAFTTLKCECPAYLPWLEKRIKGSGGWTLTRRIEDLWELHPSFDIVVNCSGLGSRQLAGDSKIFPVRGQVLQVQAPWVEHFIRDGSGLTYIYPGTSHVTLGGTRQKGDWNLSPDAENSREILSRCCALEPSLHGACNIREKVGLRPYRPGVRLQTELLARDGQRLPVVHHYGHGSGGISVHWGTALEAARLVSECVHALRTPIPKSNL,seq_6d28fe129aec9645,pregnanediol +fold5_WT_idx001779,test,Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C,MANIIPKIAIIGEGVIGCTSALQISKAIPNAKITVLHDKPFKKSCSAGPAGLFRIDYEENTEYGRASFAWFSHLYRTTKGSETGVKLVSGHIQSDNLESLKQQQRAYGDIVYNFRFLDDRERLDIFPEPSKHCIHYTAYASEGNKYVPYLKNLLLEQKIEFKQQEVTSLDAVADAGYDVIVNCAGLYGGKLAGDDDTCYPIRGVILEVDAPWHKHFNYRDFTTFTIPKEHSVVVGSTKQDNRWDLEITDEDRNDILKRYIALHPGMREPKIIKEWSALRPGRKHVRIEAQKRTSVGNSKDYMVVHHYGHGSNGFTLGWGTAIEATKLVKTALGL,seq_87384080e6794cd8,pregnanediol +fold5_MD_idx001779,test,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,MSAAKLPKSFVWGYATAAYQIEGSPDKDGREPSIWDTFCKAPGKIADGSSGDVATDSYNRWREDVQLLKSYGVKAYRFSLSWSRIIPKGGRSDPVNGAGIKHYRTLIEELVKEGITPFVTLYHWDLPQALDDRYGGWLNKEEAIQDFTNYAKLCFESFGDLVQNWITFNEPWVISVLGYGNGIFAPGHVSNTEPWIVSHHIILAHAHAVKLYRDEFKEKQGGQIGITLDSHWLIPYDDTDASKEATLRAMEFKLGRFANPIYKGEYPPRIKKILGDRLPEFTPEEIELVKGSSDFFGLNTYTTHLVQDGGSDELAGFVKTGHTRADGTQLGTQSDMGWLQTYGPGFRWLLNYLWKAYDKPVYVTENGFPVKGENDLPVEQAVDDTDRQAYYRDYTEALLQAVTEDGADVRGYFGWSLLDNFEWAEGYKVRFGVTHVDYETQKRTPKKSAEFLSRWFKEHIEE,seq_325a672b317db468,pregnanediol +fold5_MD_idx001781,test,O=[N+]([O-])c1ccc(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)cc1,MAFPAGFGWAAATAAYQVEGGWDADGKGPCVWDTFTHQGGERVFKNQTGDVACGSYTLWEEDLKCIKQLGLTHYRFSLSWSRLLPDGTTGFINQKGIDYYNKIIDDLLKNGVTPIVTLYHFDLPQTLEDQGGWLSEAIIESFDKYAQFCFSTFGDRVKQWITINEANVLSVLSYDLGMFPPGIPHFGTGGYQAAHNLIKAHARSWHSYDSLFRKKQKGMVSLSLFAVWLEPADPNSVSDQEAAKRAITFHLDLFAKPIFIDGDYPEVVKSQIASMSQKQGYPSSRLPEFTEEEKKMIKGTADFFAVQYYTTRLIKYQENKKGELGILQDAEIEFFPDPSWKNVDWIYVVPWGVCKLLKYIKDTYNNPVIYITENGFPQSDPAPLDDTQRWEYFRQTFQELFKAIQLDKVNLQVYCAWSLLDNFEWNQGYSSRFGLFHVDFEDPARPRVPYTSAKEYAKIIRNNGLEAHL,seq_f57716fb0261a749,nadp+ +fold5_WT_idx001781,test,CNCC(=O)O,MKRHYEAVVIGGGIIGSAIAYYLAKENKNTALFESGTMGGRTTSAAAGMLGAHAECEERDAFFDFAMHSQRLYKGLGEELYALSGVDIRQHNGGMFKLAFSEEDVLQLRQMDDLDSVSWYSKEEVLEKEPYASGDIFGASFIQDDVHVEPYFVCKAYVKAAKMLGAEIFEHTPVLHVERDGEALFIKTPSGDVWANHVVVASGVWSGMFFKQLGLNNAFLPVKGECLSVWNDDIPLTKTLYHDHCYIVPRKSGRLVVGATMKPGDWSETPDLGGLESVMKKAKTMLPAIQNMKVDRFWAGLRPGTKDGKPYIGRHPEDSRILFAAGHFRNGILLAPATGALISDLIMNKEVNQDWLHAFRIDRKEAVQI,seq_d0fbd2b1649ac4fa,nadp+ +fold5_WT_idx001787,test,CC[C@H](C)[C@H](N)C(=O)O,MNVFFMFSLLFLAALGSCADDRNPLAECFQENDYEEFLEIARNGLKATSNPKHVVIVGAGMAGLSAAYVLAGAGHQVTVLEASERPGGRVRTYRNEEAGWYANLGPMRLPEKHRIVREYIRKFDLRLNEFSQENDNAWYFIKNIRKKVGEVKKDPGLLKYPVKPSEAGKSAGQLYEESLGKVVEELKRTNCSYILNKYDTYSTKEYLIKEGDLSPGAVDMIGDLLNEDSGYYVSFIESLKHDDIFAYEKRFDEIVDGMDKLPTAMYRDIQDKVHFNAQVIKIQQNDQKVTVVYETLSKETPSVTADYVIVCTTSRAVRLIKFNPPLLPKKAHALRSVHYRSGTKIFLTCTTKFWEDDGIHGGKSTTDLPSRFIYYPNHNFTNGVGVIIAYGIGDDANFFQALDFKDCADIVFNDLSLIHQLPKKDIQSFCYPSVIQKWSLDKYAMGGITTFTPYQFQHFSDPLTASQGRIYFAGEYTAQAHGWIDSTIKSGLRAARDVNLASENPSGIHLSNDNEL,seq_5d590e3bd8d30824,3alpha-hydroxy-5beta-pregnane-20-one +fold5_WT_idx001792,test,CSCC[C@H](N)C(=O)O,MNVFFMFSLLFLAALGSCADDRNPLAECFQENDYEEFLEIARNGLKATSNPKHVVIVGAGMAGLSAAYVLAGAGHQVTVLEASERPGGRVRTYRNEEAGWYANLGPMRLPEKHRIVREYIRKFDLRLNEFSQENDNAWYFIKNIRKKVGEVKKDPGLLKYPVKPSEAGKSAGQLYEESLGKVVEELKRTNCSYILNKYDTYSTKEYLIKEGDLSPGAVDMIGDLLNEDSGYYVSFIESLKHDDIFAYEKRFDEIVDGMDKLPTAMYRDIQDKVHFNAQVIKIQQNDQKVTVVYETLSKETPSVTADYVIVCTTSRAVRLIKFNPPLLPKKAHALRSVHYRSGTKIFLTCTTKFWEDDGIHGGKSTTDLPSRFIYYPNHNFTNGVGVIIAYGIGDDANFFQALDFKDCADIVFNDLSLIHQLPKKDIQSFCYPSVIQKWSLDKYAMGGITTFTPYQFQHFSDPLTASQGRIYFAGEYTAQAHGWIDSTIKSGLRAARDVNLASENPSGIHLSNDNEL,seq_5d590e3bd8d30824,nadp+ +fold5_MD_idx001794,test,O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,MAFPAGFGWAAATAAYQVEGGWDADGKGPCVWDTFTHQGGERVFKNQTGDVACGSYTLWEEDLKCIKQLGLTHYRFSLSWSRLLPDGTTGFINQKGIDYYNKIIDDLLKNGVTPIVTLYHFDLPQTLEDQGGWLSEAIIESFDKYAQFCFSTFGDRVKQWITINEANYLSVMSYDLGMFPPGIPHFGTGGYQAAHNLIKAHARSWHSYDSLFRKKQKGMVSLSLFAVWLEPADPNSVSDQEAAKRAITFHLDLFAKPIFIDGDYPEVVKSQIASMSQKQGYPSSRLPEFTEEEKKMIKGTADFFAVQYYTTRLIKYQENKKGELGILQDAEIEFFPDPSWKNVDWIYVVPWGVCKLLKYIKDTYNNPVIYITENGFPQSDPAPLDDTQRWEYFRQTFQELFKAIQLDKVNLQVYCAWSLLDNFEWNQGYSSRFGLFHVDFEDPARPRVPYTSAKEYAKIIRNNGLEAHL,seq_a028a72a1c1005a1,nadh +fold5_WT_idx001797,test,N[C@@H](CCC(=O)O)C(=O)O,MNDFLLLLLVLFLGVPRSENHVINLEECFQEPEYENWLATASHGLTKTLNPKKIVIVGAGISGLTAAKLFREAGHEVVILEASDRVGGRIKTHREDGWYVDVGPMRVPQTHRIVREYIKKFNISLNPFRQTDENAWYLIKHVRQKMSANNPENFGYQLNPNERGKSASQLFDETLDKVTDDCTLQKEKYDSFSTKEYLIKEGKLSTGAVEMIGDFLNEEAGFHNSFLISVMDHFLFLNNSFDEITGGFDQLPERFFKDMDSIVHLNSTVEKIVHINNKVTVFYEGLSTNMRLVADYVLITATARATRLIKFVPPLSIPKTRALRSLIYASATKIILVCTDKFWEKDGIHGGRSITDLPSRVIYYPNHDFTNGIGVLLASYTWYSDSEFYTTLSDEKCVDVVMDDLVEIHNVSKDYLKSVCGKHVVQKWALDQYSMGAFSTYTPYQITHYSQMLAQNEGRIYFAGEYTAHPHGWIETSMKSAIREAINIHNA,seq_4710f3e100504a6f,oxaloacetate +fold5_MD_idx001799,test,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,MAFPAGFGWAAATAAYQVEGGWDADGKGPCVWDTFTHQGGERVFKNQTGDVACGSYTLWEEDLKCIKQLGLTHYRFSLSWSRLLPDGTTGFINQKGIDYYNKIIDDLLKNGVTPIVTLYHFDLPQTLEDQGGWLSEAIIESFDKYAQFCFSTFGDRVKQWITINEANVLSVMSYDLGMFPPGIPHFGTGGYQAAHNLIKAHARSWHSYDSLFRKKQKGMVSLSLFAVWLEPADPNSVSDQEAAKRAITFHLDLFAKPIFIDGDYPEVVKSQIASMSQKQGYPSSRLPEFTEEEKKMIKGTADFFAVQFYTTRLIKYQENKKGELGILQDAEIEFFPDPSWKNVDWIYVVPWGVCKLLKYIKDTYNNPVIYITENGFPQSDPAPLDDTQRWEYFRQTFQELFKAIQLDKVNLQVYCAWSLLDNFEWNQGYSSRFGLFHVDFEDPARPRVPYTSAKEYAKIIRNNGLEAHL,seq_d387d54643a4d222,nad+ +fold5_WT_idx001810,test,CCC[C@H](N)C(=O)O,DDRRSPLEECFQQNDYEEFLEIAKNGLKKTXNPKHVXV,seq_0c519c55a6579e94,nad+ +fold5_WT_idx001813,test,CSCC[C@H](N)C(=O)O,ADDKNPLEECFREDDYEEFLEIAKNGLKKTSNPKHIVYPVKPSEQLYEESLRDQLPTSMHRYPSMIQKIFFAGEYTANAHGWIDSTIK,seq_bdc119f4a4d86112,nad+ +fold5_WT_idx001820,test,NCCCC[C@H](N)C(=O)O,MNVFSIFSLVFLAAFGSCADDRRSALEECFREADYEEFLEIARNGLKKTSNPKHVVVVGAGMAGLSAAYVLAGAGHRVTLLEASDRVGGRVNTYRDEKEGWYVNMGPMRLPERHRIVRTYIAKFGLKLNEFFQENENAWYFIRNIRKRVWEVKKDPGVFKYPVKPSEEGKSASQLYRESLKKVIEELKRTNCSYILDKYDTYSTKEYLIKEGNLSRGAVDMIGDLLNEDSSYYLSFIESLKNDDLFSYEKRFDEISDGFDQLPKSMHQAIAEMVHLNAQVIKIQRDAEKVRVAYQTPAKTLSYVTADYVIVCATSRAVRRISFEPPLPPKKAHALRSIHYKSATKIFLTCTRKFWEADGIHGGKSTTDLPSRFIYYPNHNFTSGVGVIVAYVLADDSDFFQALDIKTSADIVINDLSLIHQLPKNEIQALCYPSLIKKWSLDKYTMGALTSFTPYQFQDYIETVAAPVGRIYFAGEYTATVHGWLDSTIKSGLTAARNVNRASQKPSRIHLINDNQL,seq_9de69bde1a0f7937,oxaloacetate +fold5_WT_idx001830,test,C[C@@H](N)C(=O)O,MRVVVIGAGVIGLSTALCIHERYHSVLQPLDVKVYADRFTPFTTTDVAAGLWQPYTSEPSNPQEANWNQQTFNYLLSHIGSPNAANMGLTPVSGYNLFREAVPDPYWKDMVLGFRKLTPRELDMFPDYRYGWFNTSLILEGRKYLQWLTERLTERGVKFFLRKVESFEEVARGGADVIINCTGVWAGVLQPDPLLQPGRGQIIKVDAPWLKNFIITHDLERGIYNSPYIIPGLQAVTLGGTFQVGNWNEINNIQDHNTIWEGCCRLEPTLKDAKIVGEYTGFRPVRPQVRLEREQLRFGSSNTEVIHNYGHGGYGLTIHWGCALEVAKLFGKVLEERNLLTMPPSHL,seq_cde31212cc135dfd,nadh +fold5_MD_idx001834,test,O=C[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,MQKHWWHKATVYQIYPKSFMDTNGDGIGDLKGITSKLDYLQKLGVMAIWLSPVYDSPMDDNGYDIANYEAITDIFGNMADMDNLLTQAKMRGIKIIMDLVVNHTSDEHAWFIEAREHPDSSERDYYIWCDQPNDLESIFGGSAWQYDDKSDQYYLHFFSKKQPDLNWENANLRQKIYDMMNFWIDKGIGGFRMDVIDMIGKIPAQHIVSNGPKLHAYLKEMNAASFGQHDLLTVGETAGATPEIAKQYSNPVNHELSMVFQFEHIGLQHKPEAPKWDYVKELNVPALKTIFNKWQTELELGQGWNSLFWNNHDLPRVLSIWGNTGKYREKSAKALAILLHLMRGTPYIYQGEEIGMTNYPFKDLNELDDIESLNYAKEAFTNGKSMETIMDSIRMIGRDNARTPMQWDASQNAGFSTADKTWLPVNPNYKDINVQAALKNSNSIFYTYQQLIQLRKENDWLVDADFELLPTADKVFAYLRKVREERYLIVVNVSDQEEVLEIDVDKQETLISNTNESAALANHKLQPWDAFCIKIN,seq_0a0b11017d3ab32c,3-(4-hydroxyphenyl)lactate +fold5_WT_idx001839,test,O=C(O)[C@H]1CCCN1,MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL,seq_090f564f2904021a,oxaloacetate +fold5_MD_idx001841,test,CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MKIGIIGAMEEEVTLLRDKIENRQTISLGGCEIYTGQLNGTEVALLKSGIGKVAAALGATLLLEHCKPDVIINTGSAGGLAPTLKVGDIVVSDEARYHDADVTAFGYEYGQLPGCPAGFKADDKLIAAAEACIAELNLNAVRGLIVSGDAFINGSVGLAKIRHNFPQAIAVEAEATAIAHVCHNFNVPFVVVRAISDVADQQSHLSFDEFLAVAAKQSSLMVESLVQKLAHG,seq_722805bc3f85d282,d-glucose +fold5_WT_idx001856,test,NCCc1c[nH]c2ccccc12,MTDLEKPNLAGHMFDVGLIGGGISGLAAAKLLSEYKINVLVLEARDRVGGRTYTVRNEHVKWVDVGGAYVGPTQNRILRLSKELGIETYKVNVNERLVQYVKGKTYPFRGAFPPVWNPLAYLDYNNLWRTMDEMGKEIPVDAPWQARHAQEWDKMTMKDLIDKICWTKTAREFAYLFVNINVTSEPHEVSALWFLWYVRQCGGTARIFSVTNGGQERKFVGGSGQVSEQIMGLLGDKVKLSSPVTYIDQTDDNIIVETLNHEHYECKYVISAIPPILTAKIHFKPELPPERNQLIQRLPMGAVIKCMVYYKEAFWKKKDYCGCMIIEDEEAPIAITLDDTKPDGSLPAIMGFILARKADRQAKLHKDIRKRKICELYAKVLGSQEALYPVHYEEKNWCEEQYSGGCYTAYFPPGIMTQYGRVIRQPVGRIYFAGTETATQWSGYMEGAVEAGERAAREVLNALGKVAKKDIWVEEPESKDVPAIEITHTFLERNLPSVPGLLKITGVSTSVALLCFVLYKIKKLPC,seq_751f4d82eb03a606,nadp+ +fold5_MD_idx001860,test,N[C@@H](CCS)C(=O)O,MSDKLPYKVADIGLAAWGRKALDIAENEMPGLMRMRERYSASKPLKGARIAGCLHMTVETAVLIETLVTLGAEVQWSSCNIFSTQDHAAAAIAKAGIPVYAWKGETDEEYLWDIEQTLYFKDGPLNMILDDGGDLTNLIHTKYPQLLPGIRGISEETTTGVHNLYKMMANGILKVPAINVNDSVTKSKFDNLYGCRESLIDGIKRATDVMIAGKVAVVAGYGDVGKGCAQALRGFGARVIITEIDPINALQAAMEGYEVTTMDEACQEGNIFVTTTGCIDIILGRHFEQMKDDAIVCNIGHFDVEIDVKWLNENAVEKVNIKPQVDRYRLKNGRRIILLAEGRLVNLGCAMGHPSFVMSNSFTNQVMAQIELWTHPDKYPVGVHFLPKKLDEAVAEAHLGKLNVKLTKLTEKQAQYLGMSCDGPFKPDHYRY,seq_005e96b3910fbb7e,d-talose +fold5_WT_idx001863,test,O=C(O)[C@@H]1CCCCN1,MTALSPIPVFDAADTAALLAYPALLATLGQAVADYAAGEIVSPERLVVPLQAGGVMLSMPSSARDLATHKLVNVCPGNGARGLPTILGQVTAYDASTGEMRFALDGPTVTGRRTAAVTALGIQALHGAAPRDILLIGTGKQAANHAEALAAIFPEARLHVRGTSADSAAAFCAAHRAQAPRLVPLDGDAIPDAIDVVVTLTTSRTPVYREAAREGRLVVGVGAFTADAAEIDANTVRASRLVVDDPAGARHEAGDLIVAQVDWQHVASLADVLGGTFDRSGPLLFKSVGCAAWDLAACRTARDALAARRAG,seq_c3119e9fab5c2616,nad+ +fold5_WT_idx001868,test,N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21,MSFFHASQRDALNQSLAEVQGQINVSFEFFPPRTSEMEQTLWNSIDRLSSLKPKFVSVTYGANSGERDRTHSIIKGIKDRTGLEAAPHLTCIDATPDELRTIARDYWNNGIRHIVALRGDLPPGSGKPEMYASDLVTLLKEVADFDISVAAYPEVHPEAKSAQADLLNLKRKVDAGANRAITQFFFDVESYLRFRDRCVSAGIDVEIIPGILPVSNFKQAKKFADMTNVRIPAWMAQMFDGLDDDAETRKLVGANIAMDMVKILSREGVKDFHFYTLNRAEMSYAICHTLGVRPGL,seq_f11f63df7034b8b3,l-malate +fold5_MD_idx001868,test,CC(O)=NCCCC[C@H](N=C(C)O)C(O)=N[C@H](C)C(O)=N[C@H](C)C(=O)O,MSKFDTSALEAFVRHIPQNYKGPGGVVAVVKDGEVVLQHAWGFADLRTRTPMTLDTRMPICSVSKQFTCAVLLDAVGEPELLDDALEAYLDKFEDERPAVRDLCNNQSGLRDYWALSVLCGADPEGVFLPAQAQSLLRRLKTTHFEPGSHYSYCNGNFRILADLIEAHTGRTLVDILSERIFAPAGMKRAELISDTALFDECTGYEGDTVRGFLPATNRIQWMGDAGICASLNDMIAWEQFIDATRDDESGLYRRLSGPQTFKDGVAAPYGFGLRLHETGGKRLTGHGGALRGWRCQRWHCADERLSTIAMFNFEGGASEVAFKLMNIALGVSSSEVSRVEADSAWFGSWLDDETGLVLSLEDAGHGRMKARFGTSPEMMDVVSANEARSAVTTIRRDGETIELVRASENLRLSMKRVKGEAKHDIIGRYHSDELDADLLLVSEGGAIYGAFEGFLGKSDMYPLYSVGSDVWLLPVQRSMDAPSPGEWKLVFRRDDKGEITGLSVGCWLARGVEYRRVQP,seq_30cb21b492d4cb64,l-malate +fold5_MD_idx001873,test,NO,MRHGDISSSNDTVGVAVVNYKMPRLHTAAEVLDNARKIAEMIVGMKQGLPGMDLVVFPEYSLQGIMYDPAEMMETAVAIPGEETEIFSRACRKANVWGVFSLIGERHEEHPRKAPYNTLVLIDNNGEIVQKYRKIIPWCPIEGWYPGGQTYVSEGPKGMKISLIICDDGNYPEIWRDCAMKGAELIVRCQGYMYPAKDQQVMMAKAMAWANNCYVAVANAAGFDGVYSYFGHSAIIGFDGRTLGECGEEEMGIQYAQLSLSQIRDARANDQSQNHLFKILHRGYSGLQASGDGDRGLAECPFEFYRTWVTDAEKARENVERLTRSTTGVAQCPVGRLPYEGLEKEA,seq_698c7e6b0eb651ff,l-malate +fold5_WT_idx001878,test,N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2,MNQQKSLTLIVALTTSYGIGRSNSLPWKLKKEISYFKRVTSFVPTFDSFESMNVVLMGRKTWESIPLQFRPLKGRINVVITRNESLDLGNGIHSAKSLDHALELLYRTYGSESSVQINRIFVIGGAQLYKAAMDHPKLDRIMATIIYKDIHCDVFFPLKFRDKEWSSVWKKEKHSDLESWVGTKVPHGKINEDGFDYEFEMWTRDL,seq_2141490798e9f245,fumarate +fold5_MD_idx001882,test,CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O,MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGDCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQVYYLGGGHATDNIVVWLPTENILFGGCMLKDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP,seq_53318cf9259b4a25,fumarate +fold5_MD_idx001887,test,O=C([O-])C1=C(C[n+]2ccccc2)CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12,MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGDCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGCMLKDNQATSIGDISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP,seq_a330741267f193f2,nad+ +fold5_MD_idx001900,test,CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O,MKKNTLLKVGLCVGLLGTIQFVSTISSVQASQKVEKTVIKNETGTISISQLNKNVWVHTELGSFNGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFQKRVTDVIITHAHAERIGGIKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQTVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYNILVGGCLVKSTSAKDLGNVADAYVNEWSTSIENVLKRYRNINAVVPGHGEVGDKGLLLHTLDLLK,seq_b8adef0914c13270,nad+ +fold5_WT_idx001901,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MTALSRTPVFDAADTAALLDYPALLATLARTVADYAAGEIVSPERLVVPLQAGGVMLSMPSSAHDLAIHKLVNVCPGNAARGLPTILGQVIACDATTGEMRFVLDGPTVTGRRTAAVTALGVQALHGTPREILLIGTGKQAANHAEAFTALFPDARLHVRGSRAASAAEFCAAHRAHAPQLMPLDGDAIPDAIDVVVTLTTSRTPVYRDAAREGRLVVGVGAFTADAAEIAADTVRRSRLVVDDPAGARHEAGDLIVANVDWQQVASLADVLNGTFARGGPMLFKTVGCAAWDLAACRTARDALAAREQR,seq_c9da6fd9e180a8f0,nad+ +fold5_WT_idx001903,test,O=C([O-])C1=NCCC1,MSESLAEVVLSLDEVHALALRVLTHNGMSAAHAQAIANVITQGQRDECHSHGVYRLLVCVRSLKKGKVDPQAVPTLRRLSSSIVAVDAHRGFSLLSFETGLPVLVEMAKQHGIAAMAINHCYHFSALWPEVEAIAAEGLVGIAMNPSHSWVAPEGGREPVFGTNPIAFAWPRPDGVPFVFDFATSAIARGDIELHAKQGKAIPPHWAIDADGQPTTDPKAALQGAMRTFGGHKGSALAAMVELLGGALIGDMTSRESMAFDEGVGATPCHGELVIAFDPKVFLGDELDAGLARGERMFASITGQGARLPSQRRFDARARSIAHGVRIPKALYDEILTLLD,seq_c4164202d1aa6760,l-serine +fold5_WT_idx001911,test,O=C([O-])C1=NCCC1,MTALSRIPAFDAAETAALLDYPALLATLTHTVAEYAAGEIVSPERLVVPLQGGGVMLSMPSSARDLASHKLVNVCPGNAARGLPTILGQVSAYDATTGEMRFVLDGPTVTGRRTAAITALGIQALHGAAPRDILLIGTGKQAANHAEALAAIFPDARLHVRGSRAGSAAAFCAAHRAQAPQLAPLDGDAIPDAIDVVVTLTTSRTPVYREAAREGRLVVGVGAFTADAAEIDADTVRHSRLVVDDPAGARHEAGDLIVAQVDWQRVASLADVLRGAFERSGPLLFKTVGCAAWDLAACRTARDALDARRGG,seq_a146478bf96c1398,nadp+ +fold5_MD_idx001917,test,N=C(N)NCCC[C@H](N)C(=O)O,MSSKPKPIEIIGAPFSKGQPRGGVEKGPAALRKAGLVEKLKETEYNVRDHGDLAFVDVPNDSPFQIVKNPRSVGKANEQLAAVVAETQKNGTISVVLGGDHSMAIGSISGHARVHPDLCVIWVDAHTEINTPLTTSSGNLHGQPVAFLLKELKGKFPDVPGFSWVTPCISAKDIVYIGLRDVDPGEHYIIKTLGIKYFSMTEVDKLGIGKVMEETFSYLLGRKKRPIHLSFDVDGLDPVFTPATGTPVVGGLSYREGLYITEEIYKTGLLSGLDIMEVNPTLGKTPEEVTRTVNTAVALTLSCFGTKREGNHKPETDYLKPPK,seq_b4e84ddd15e38b47,nad+ +fold5_MD_idx001923,test,N=C(N)NCCC[C@H](N)C(=O)O,MSSKPKPIEIIGAPFSKGQPRGGVEKGPAALRKAGLVEKLKETEYNVRDHGDLAFVDVPNDSPFQIVKNPRSVGKANEQLAAVVAETQKNGTISVVLGGDNSMAIGSISGHARVHPDLCVIWVDAHTDINTPLTTSSGNLHGQPVAFLLKELKGKFPDVPGFSWVTPCISAKDIVYIGLRDVDPGEHYIIKTLGIKYFSMTEVDKLGIGKVMEETFSYLLGRKKRPIHLSFDVDGLDPVFTPATGTPVVGGLSYREGLYITEEIYKTGLLSGLDIMEVNPTLGKTPEEVTRTVNTAVALTLSCFGTKREGNHKPETDYLKPPK,seq_7e2a558e51ce6ff1,nadp+ +fold5_WT_idx001936,test,O=C1C=CC(=O)c2ccccc21,MAVVYYLLLAGLIACSHALAAGTPALGDDRGRPWPASLAALALDGKLRTDSNATAAASTDFGNITSALPAAVLYPSSTGDLVALLSAANSTPGWPYTIAFRGRGHSLMGQAFAPGGVVVNMASLGDAAAPPRINVSADGRYVDAGGEQVWIDVLRASLARGVAPRSWNDYLYLTVGGTLSNAGISGQAFRHGPQISNVLEMDVITGHGEMVTCSKQLNADLFDAVLGGLGQFGVITRARIAVEPAPARARWVRFVYTDFAAFSADQERLTAPRPGGGGASFGPMSYVEGSVFVNQSLATDLANTGFFTDADVARIVALAGERNATTVYSIEATLNYDNATAAAAAVDQELASVLGTLSYVEGFAFQRDVAYAAFLDRVHGEEVALNKLGLWRVPHPWLNMFVPRSRIADFDRGVFKGILQGTDIVGPLIVYPLNKSMWDDGMSAATPSEDVFYAVSLLFSSVAPNDLARLQEQNRRILRFCDLAGIQYKTYLARHTDRSDWVRHFGAAKWNRFVEMKNKYDPKRLLSPGQDIFN,seq_b830c863dc847f9e,nadp+ +fold5_MD_idx001938,test,N=C(N)NCCC[C@H](N)C(=O)O,MSTEKTKLGVHSEAGKLRKVMVCSPGLAHQRLTPSNCDELLFDDVIWVNQAKRDHFDFVTKMRERGIDVLEMHNLLTETIQNPEALKWILDRKITADSVGLGLTSELRSWLESLEPRKLAEYLIGGVAADDLPASEGANILKMYREYLGHSSFLLPPLPNTQFTRDTTCWIYGGVTLNPMYWPARRQETLLTTAIYKFHPEFANAEFEIWYGDPDKDHGSSTLEGGDVMPIGNGVVLIGMGERSSRQAIGQVAQSLFAKGAAERVIVAGLPKSRAAMHLDTVFSFCDRDLVTVFPEVVKEIVPFSLRPDPSSPYGMNIRREEKTFLEVVAESLGLKKLRVVETGGNSFAAEREQWDDGNNVVCLEPGVVVGYDRNTYTNTLLRKAGVEVITISASELGRGAGGGHCMTCPIVRDPIDY,seq_a1941c85f8762d4c,nadp+ +fold5_WT_idx001940,test,[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+3],MLNVPSQAFPAPGSQQRVASQGRSKVPLKQGRSLMDWFRLTKSGKDFTGLKGGLIEVTEEELKKHNKKDDCWICIRGFVYNVSPYMEYHPGGEDELMRAAGADGTDLFNEVHRWVNYESMLKECLVGRMAVKPAVPKDCHEGKRVLNGMLPKSQVTDTLPREGPSSPSYDWFQTESSVTIVIYTKQKNINLDSVIVDLQDDSLRAEAVIKDHSYLIHIGLSHEVQENFSVRVIENVGKIEIVLQKKETVSWKCLGDPLEKHDSFIPKKDTGLYYRQCQLISKEDVTHDTRLFCLMLPPSTHLQVPVGQHVYLKLSVTGAEIVKPYTPVSESLLSDFKEPVLSPNKYIYFLIKIYPAGLFTPELDRLQIGDFVSVSGPEGNFKVSKLQEVEDLFLLAAGTGFTPMVTVLNHALTHMSSLRKVKLMFFNKTEDDIIWRCQLEKLALKDKRFHVEYVLSAPSPEWNGKQGHVSRALLSEFLQRSLENSKVFLCICGPTPFTDEGIRLLHDLNFSDDEIHGFTA,seq_0364cb9d7e4ced33,nadp+ +fold5_MD_idx001946,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,MNCKNMDTSYEIINYLTKDELDIDLSCMDKKERYKIWKRLPKCELHCHLDVCFSVDFFLNVIRKYNIQPNMSDEEIIDYYLFSKPGKSLDEFVEKALRLTDIYIDYTVVEDLAKHAVFNKYKEGVVLMEFRYSPSFMSFKHNLDKDLIHEAIVKGLNEAVALLEYKIQVGLLCAGDGGLSHERMKEAAEFCIKHKKDFVGYDHAGHEVDLKPFKDIFDNIREEGISLSVHAGEDVSIPNLNSLYTAINLLHVKRIGHGIRVSESQELIDLVKEKDILLEVCPISNVLLNNVKSMDTHPIRMLYDAGVKVSVNSDDPGMFLTNITDNYEELYTHLNFTLADFMKMNLWAVQKSFVDPDIKNKIISKYF,seq_d17cc1a0eddc86ab,nadp+ +fold5_WT_idx001947,test,Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C,MDEYDIVVIGGGPVGLFGTFYAGLRDMKTLLIDAQDELGGQLVSLYPEKIVYDVGGLAGIQAYELAQRLIEQAKMFGPDIKVNELADMIEKTNDNMWIVKTDKATYKTKTIFIAAGIGKIVPSRLGAKGEIEYENRGVYYTVRRKKDFEGKRVLIVGGGDSAVDWALTLAPVAKSVTLIHRRDQFRAHERSVKELFRVANVYVWHELKEVKGDGNKVTQAIIFDNRTKEEKVLDVDSVIISIGYKGDLGNIPKWGVTMKGRDIVVNGRMETNLPGVYAGGDIVQMEGSPKLALIAVGFAHAAIAISVAKKYVEPNASLFAGHSSEMDKFKPK,seq_8f9a244ebb0c0d4e,nadp+ +fold5_WT_idx001948,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MGENMKKKVVIIGGGAAGMSAASRVKRLKPEWDVKVFEATEWVSHAPCGIPYVVEGLSTPDKLMYYPPEVFIKKRGIDLHLNAEVIEVDTGYVRVRENGGEKSYEWDYLVFANGASPQVPAIEGVNLKGVFTADLPPDALAIREYMEKYKVENVVIIGGGYIGIEMAEAFAAQGKNVTMIVRGERVLRRSFDKEVTDILEEKLKKHVNLRLQEITMKIEGEERVEKVVTDAGEYKAELVILATGIKPNIELAKQLGVRIGETGAIWTNEKMQTSVENVYAAGDVAETRHVITGRRVWVPLAPAGNKMGYVAGSNIAGKELHFPGVLGTAVTKFMDVEIGKTGLTEMEALKEGYDVRTAFIKASTRPHYYPGGREIWLKGVVDNETNRLLGVQVVGSDILPRIDTAAAMLMAGFTTKDAFFTDLAYAPPFAPVWDPLIVLARVLKF,seq_412ab231bc100518,nadp+ +fold5_MD_idx001961,test,[Mg+2],MGRVYYGGVERTYLYRGRILNLALEGRYEIVEHKPAVAVIALREGRMLFVRQMRPAVGLAPLEIPAGLIEPGEDPLEAARRELAEETGLSGDLTYLFSYFVSPGFTDEKTHVFLAENLKEVEAHPNEDEAIEVVWMRPEEALERHQRGEVEFSATGLVGVLYYHAFLRGR,seq_2eab9e2c0cd5f25c,nadp+ +fold5_MD_idx001962,test,[Mg+2],MGRVYYGGVERTYLYRGRILNLALEGRYEIVEHKPAVAVIALREGRMLFVRQMRPAVGLAPLEIPAGLIEPGEDPLEAARRELAEETGLSGDLTYLFSYFVSPGFTDEKTHVFLAENLKEVEAHPDQDEAIEVVWMRPEEALERHQRGEVEFSATGLVGVLYYHAFLRGR,seq_e13a2c7f917c5882,nadp+ +fold5_MD_idx001963,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)C=O)[C@@H](O)[C@H]1O,MGRVYYGGVERTYLYRGRILNLALEGRYEIVEHKPAVAVIALREGRMLFVRQMRPAVGLAPLEIPAGLIEPGEDPLEAARRELAEETGLSGDLTYLFSYFVSPGFTDEKTHVFLAENLKEVEAHPDENEAIEVVWMRPEEALERHQRGEVEFSATGLVGVLYYHAFLRGR,seq_84caae61ee56647e,nadp+ +fold5_WT_idx001970,test,[Br-],MEATLPVLDAKTAALKRRSIRRYRKDPVPEGLLREILEAALRAPSAWNLQPWRIVVVRDPATKRALREAAFGQAHVEEAPVVLVLYADLEDALAHLDEVIHPGVQGERREAQKQAIQRAFAAMGQEARKAWASGQSYILLGYLLLLLEAYGLGSVPMLGFDPERVKAILGLPSHAAIPALVALGYPAEEGYPSHRLPLERVVLWR,seq_57f7978053ed1e73,nadp+ +fold5_WT_idx001975,test,O=N[O-],MAEQMQISRRTILAGAALAGALAPVLATTSAWGQGAVRKATAAEIAALPRQKVELVDPPFVHAHSQVAEGGPKVVEFTMVIEEKKIVIDDAGTEVHAMAFNGTVPGPLMVVHQDDYLELTLINPETNTLMHNIDFHAATGALGGGGLTEINPGEKTILRFKATKPGVFVYHCAPPGMVPWHVVSGMNGAIMVLPREGLHDGKGKALTYDKIYYVGEQDFYVPRDENGKYKKYEAPGDAYEDTVKVMRTLTPTHVVFNGAVGALTGDKAMTAAVGEKVLIVHSQANRDTRPHLIGGHGDYVWATGKFNTPPDVDQETWFIPGGAAGAAFYTFQQPGIYAYVNHNLIEAFELGAAAHFKVTGEWNDDLMTSVLAPSGT,seq_d09f5e08a200bbbb,l-malate +fold5_MD_idx001976,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)C=O)[C@@H](O)[C@H]1O,MGRVYYGGVERTYLYRGRILNLALEGRYEIVEHKPAVAVIALREGRMLFVRQMRPAVGLAPLEIPAGLIEPGEDPLEAARRELAEETGLSGDLTYLFSYFVSPGFTDEKTHVFLAENLKEVEAHPDEDEAIEVVWMRPEEALERHQRGEVEFAATGLVGVLYYHAFLRGR,seq_25d24aa203f590c5,l-malate +fold5_WT_idx001978,test,O=N[O-],MMKKMTGKTFALSALVAASFMAAGAMASDKTEPRNEVYKDKFKNQYNSWHDTAKSEELVDALEQDPNMVILWAGYAFAKDYKAPRGHMYAVTDVRNTLRTGAPKNAEDGPLPMACWSCKSPDVPRLIEEQGEDGYFKGKWAKGGPEVTNTIGCSDCHEKGSPKLRISRPYVDRALDAIGTPFSKASKQDKESMVCAQCHVEYYFEKKEDKKGFVKFPWDMGVTVDQMEVYYDGIEFSDWTHALSKTPMLKAQHPEYETWKMGIHGKNNVSCVDCHMPKVTSPEGKKFTDHKVGNPFDRFEETCATCHSQTKEFLVGVTNERKAKVKEMKLKAEEQLVKAHFEAAKAWELGATEAEMKPILTDIRHAQWRWDLAIASHGVAAHAPEEALRVLGTSVNKAADARVKLAQLLAKKGLTDPVAIPDISTKAKAQAVLGMDMEKMNAEKEAFKKDMLPKWDAEAKKREATYK,seq_0754d4dd1c066cc6,l-malate +fold5_WT_idx001982,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MSRKIVVVGGVAGGASVAARLRRLSEEDEIIMVERGEYISFANCGLPYYIGGVITERQKLLVQTVERMSKRFNLDIRVLSEVVKINKEEKTITIKNVTTNETYNEAYDVLILSPGAKPIVPSIPGIEEAKALFTLRNVPDTDRIKAYIDEKKPRHATVIGGGFIGVEMVENLRERGIEVTLVEMANQVMPPIDYEMAAYVHEHMKNHDVELVFEDGVDALEENGAVVRLKSGSVIQTDMLILAIGVQPESSLAKGAGLALGVRGTIKVNEKFQTSDPHIYAIGDAIEVKDFVTETETMIPLAWPANRQGRMLADIIHGHTDSLYKGTLGTSVAKVFDLTVATTGLNEKILKRLNIPYEVVHVQANSHAGYYPNATPVLIKLIFNKDSGKIYGAQTLGRDGVDKRMDVIATAIKANLTVLDLPDLELSYAPPYSSAKDPVNMVGYAASNIVDGFVDTVQWHEIDRIVENGGYLIDVREPNELKQGMIKGSINIPLDELRDRLEEVPVDKDIYITCQLGMRGYVAARMLMEKGYKVKNVDGGFKLYGTVLPERIVY,seq_d988e52c81ae4b65,l-malate +fold5_WT_idx001991,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MAMANLARRKGYSLLSSETLRYSFSLRSRAFASGSDENDVVIIGGGPGGYVAAIKAAQLGFKTTCIEKRGALGGTCLNVGCIPSKALLHSSHMYHEAKHSFANHGVKVSNVEIDLAAMMGQKDKAVSNLTRGIEGLFKKNKVTYVKGYGKFVSPSEISVDTIEGENTVVKGKHIIIATGSDVKSLPGVTIDEKKIVSSTGALALSEIPKKLVVIGAGYIGLEMGSVWGRIGSEVTVVEFASEIVPTMDAEIRKQFQRSLEKQGMKFKLKTKVVGVDTSGDGVKLTVEPSAGGEQTIIEADVVLVSAGRTPFTSGLNLDKIGVETDKLGRILVNERFSTNVSGVYAIGDVIPGPMLAHKAEEDGVACVEYLAGKVGHVDYDKVPGVVYTNPEVASVGKTEEQVKETGVEYRVGKFPFMANSRAKAIDNAEGLVKIIAEKETDKILGVHIMAPNAGELIHEAAIALQYDASSEDIARVCHAHPTMSEAIKEAAMATYDKPIHI,seq_d36127faf898f316,l-malate +fold5_WT_idx001998,test,Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(=N)[nH]1,MAIEIKVPDIGADEVEITEILVKVGDKVEAEQSLITVEGDKASMEVPSPQAGIVKEIKVSVGDKTQTGALIMIFDSADGAADAAPAQAEEKKEAAPAAAPAAAAAKDVNVPDIGSDEVEVTEILVKVGDKVEAEQSLITVEGDKASMEVPAPFAGTVKEIKVNVGDKVSTGSLIMVFEVAGEAGAAAPAAKQEAAPAAAPAPAAGVKEVNVPDIGGDEVEVTEVMVKVGDKVAAEQSLITVEGDKASMEVPAPFAGVVKELKVNVGDKVKTGSLIMIFEVEGAAPAAAPAKQEAAAPAPAAKAEAPAAAPAAKAEGKSEFAENDAYVHATPLIRRLAREFGVNLAKVKGTGRKGRILREDVQAYVKEAIKRAEAAPAATGGGIPGMLPWPKVDFSKFGEIEEVELGRIQKISGANLSRNWVMIPHVTHFDKTDITELEAFRKQQNEEAAKRKLDVKITPVVFIMKAVAAALEQMPRFNSSLSEDGQRLTLKKYINIGVAVDTPNGLVVPVFKDVNKKGIIELSRELMTISKKARDGKLTAGEMQGGCFTISSIGGLGTTHFAPIVNAPEVAILGVSKSAMEPVWNGKEFVPRLMLPISLSFDHRVIDGADGARFITIINNTLSDIRRLVM,seq_f27f74e003f65a25,l-malate +fold5_WT_idx002008,test,CN(C)c1ccc(N=Nc2ccc(S(=O)(=O)N[C@@H](CC[S@@](C)=O)C(=O)O)cc2)cc1,MASSTRLTIIQSSFVSARTRLNYVSKTNHSGFACRSLSKPRNLSLSVYSMGSSSSSPKPDNVQEAEKNEFASLSENEWKKRLTPEQYYITRQKGTERAFTGEYWNSKTPGVYNCVCCDTPLFDSSTKFDSGTGWPSYYQPIGNNVKTKLDLSIIFMPRQEVVCAVCNAHLGHVFDDGPRPTGKRYCLNSAALKLNALEKTRD,seq_ec6ea05ff8973119,l-malate +fold5_MD_idx002008,test,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MPMLLPHPHQHFLKGLLRAPFRCYHFIFHSSTHLGSGIPCAQPFNSLGLHCTKWMLLSDGLKRKLCVQTTLKDHTEGLSDKEQRFVDKLYTGLIQGQRACLAEAITLVESTHSRKKELAQVLLQKVLLYHREQEQSNKGKPLAFRVGLSGPPGAGKSTFIEYFGKMLTERGHKLSVLAVDPSSCTSGGSLLGDKTRMTELSRDMNACIRPSPTRGTLGGVTRTTNEAILLCEGAGYDIILIETVGVGQSEFAVADMVDMFVLLLPPAGGDELQGIKRGIIEMADLVAVTKSDGDLIVPARRIQAEYVSALKLLRKRSQVWKPKVIRISARSGEGISEMWDKMKDFQDLMLASGELTAKRRKQQKVWMWNLIQESVLEHFRTHPTVREQIPLLEQKVLIGALSPGLAADFLLKAFKSRD,seq_e3631b27a4f444fe,l-malate +fold5_MD_idx002010,test,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MPMLLPHPHQHFLKGLLRAPFRCYHFIFHSSTHLGSGIPCAQPFNSLGLHCTKWMLLSDGLKRKLCVQTTLKDHTEGLSDKEQRFVDKLYTGLIQGQRACLAEAITLVESTHSRKKELAQVLLQKVLLYHREQEQSNKGKPLAFRVGLSGPPGAGKSTFIEYFGKMLTERGHKLSVLAVDPSSCTSGGSLLGDKTRMTELSRDMNAYIRPSPTRGTLGGVTRTTNEAILLCEGAGYDIILIETVGVGQSEFAVADMVDMFVLLLPPAGGDELQGIERGIIEMADLVAVTKSDGDLIVPARRIQAEYVSALKLLRKRSQVWKPKVIRISARSGEGISEMWDKMKDFQDLMLASGELTAKRRKQQKVWMWNLIQESVLEHFRTHPTVREQIPLLEQKVLIGALSPGLAADFLLKAFKSRD,seq_c00d0e020fae3020,l-malate +fold5_MD_idx002014,test,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccc(Cl)cc1,MYEAIGHRVEDGVAEITIKLPRHRNALSVKAMQEVTDALNRAEEDDSVGAVMITGAEDAFCAGFDLREIPLDKGVAGVRDHFRIGALWWHQMIHKIIRVKRPVLAAINGVAAGGGLGISLASDMAICADSAKFVCAWHTIGIGNDTATSYSLARIVGMRRAMELMLTNRTLYPEEAKDWGLVSRVYPKDDFREVAWKVARELAAAPTHLQVMAKERFHAGWMQPVEECTEFEIQNVIASVTHPHFMPCLTEFLDGHRADRPQVELPAGV,seq_18d809a3c86ac919,l-malate +fold5_WT_idx002015,test,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MSGGSARSLGKGSAPPGPVPEGLIRVYSMRFCPFAQRTLLVLNAKGIRHQVININLKNKPEWFFQKNPSGLVPVLENSQGQLIYESAITCEYLDEAYPGKKLLPDDPYEKACQKMVFELSSKVPPLLIRFIRRENEADCSGLKEELRKEFSKLEEVLTKKKTTYFGGSSLSMIDYLIWPWFERLEALELNECIDHTPKLKLWMAAMMKDPAVSALHIEPRDLRAFNDLYLQNSPEACDYGL,seq_0cba3cfcee528e2e,l-malate +fold5_WT_idx002025,test,N[C@@H](CCS)C(=O)O,MSQNNPLRALLDKQDILLLDGAMATELEARGCNLADSLWSAKVLVENPELIREVHLDYYRAGAQCAITASYQATPAGFAARGLDEAQSKALIGKSVELARKAREAYLAENPQAGTLLVAGSVGPYGAYLADGSEYRGDYHCSVEAFQAFHRPRVEALLDAGADLLACETLPNFSEIEALAELLTAYPRARAWFSFTLRDSEHLSDGTPLRDVVALLAGYPQVVALGINCIALENTTAALQHLHGLTVLPLVVYPNSGEHYDAVSKTWHHHGEHCAQLADYLPQWQAAGARLIGGCCRTTPADIAALKARS,seq_8fd6ec4da700d41a,l-malate +fold5_MD_idx002036,test,O=C([O-])C(=O)[O-],MKKQNDIPQPIRGDKGATVKIPRNIERDRQNPDMLVPPETDHGTVSNMKFSFSDTHNRLEKGGYAREVTVRELPISENLASVNMRLKPGAIRELHWHKEAEWAYMIYGSARVTIVDEKGRSFIDDVGEGDLWYFPSGLPHSIQALEEGAEFLLVFDDGSFSDNSTFQLTDWLAHTPKEVIAANFGVTKEEISNLPGKEKYIFENQLPGSLKDDIVEGPNGEVPYPFTYRLLEQEPIESEGGKVYIADSTNFKVSKTIASALVTVEPGAMRELHWHPNTHEWQYYISGKARMTVFASDGHARTFNYQAGDVGYVPFAMGHYVENIGDEPLVFLEIFKDDHYADVSLNQWLAMLPETFVQAHLDLGKDFTDVLSKEKHPVVKKKCSK,seq_54e7bb8d960ae911,l-malate +fold5_MD_idx002045,test,O=C(O)c1cc(O)nc(=O)n1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,MSKATYKERAATHPSPVAAKLFNIMHEKQTNLCASLDVRTTKELLELVEALGPKICLLKTHVDILTDFSMEGTVKPLKALSAKYNFLLFEDRKFADIGNTVKLQYSAGVYRIAEWADITNAHGVVGPGIVSGLKQAAEEVTKEPRGLLMLAELSCKGSLATGEYTKGTVDIAKSDKDFVIGFIAQRDMGGRDEGYDWLIMTPGVGLDDKGDALGAQYRTVDDVVSTGSDIIIVGRGLFAKGRDAKVEGERYRKAGWEAYLRRCGQQN,seq_55ec616f180a2dbc,pyruvate +fold5_WT_idx002051,test,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MSSSAASPLFAPGEDCGPAWRAAPAAYDTSDTHLQILGKPVMERWETPYMHSLAAAAASRGGRVLEVGFGMAIAASRVQQAPIKEHWIIECNDGVFQRLQNWALKQPHKVVPLKGLWEEEAPTLPDGHFDGILYDTYPLSEETWHTHQFNFIKTHAFRLLKPGGILTYCNLTSWGELMKSKYTDITAMFEETQVPALLEAGFQRENICTEVMALVPPADCRYYAFPQMITPLVTKH,seq_3f6c005401604b52,nadph +fold5_WT_idx002052,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O,MSSSAASPLFAPGEDCGPAWRAAPAAYDTSDTHLQILGKPVMERWETPYMHSLAAAAASRGGRVLEVGFGMAIAASRVQQAPIKEHWIIECNDGVFQRLQNWALKQPHKVVPLKGLWEEEAPTLPDGHFDGILYDTYPLSEETWHTHQFNFIKTHAFRLLKPGGILTYCNLTSWGELMKSKYTDITAMFEETQVPALLEAGFQRENICTEVMALVPPADCRYYAFPQMITPLVTKH,seq_3f6c005401604b52,d-arabinose 5-phosphate +fold5_WT_idx002057,test,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MAWPGPLLLKDRKGRAYLVFPKEGGVFHHHKGSVPHEALLEAGPGGVVRTHLGEELSVHRPTLEEYLLHMKRSATPTYPKDASAMVTLLDLAPGMRVLEAGTGSGGLTLFLARAVGEKGLVESYEARPHHLAQAERNVRAFWQVENVRFHLGKLEEAELEEAAYDGVALDLMEPWKVLEKAALALKPDRFLVAYLPNITQVLELVRAAEAHPFRLERVLEVGWREWEVRLPVAHPRFQQVGHTAFLVALRRWKAS,seq_3dbf643ba5fe3763,nadph +fold5_WT_idx002061,test,Cl.[O-]c1cc(-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,MSSSSHRGILKTEALTKYLLETSAYPREHEQLKGLREATVEKHKYWSLMNVPVDEGLFISMLLKIMNAKKTIELGVFTGYSLLATALALPQDGKIIAVDPDKEAYQTGVPFIKKAGVEHKINFIQSDAMSVLNDLIADGKEEGTLDFAMVDADKENYLNYHELLLKLVRVGGIIAYDNTLWFGSVARSEEEEMMDFERAGRVHLMKLNKFLASDPRVELSHLSIGDGVALCRRLY,seq_f159ac9f00b36792,d-ribulose 5-phosphate +fold5_WT_idx002065,test,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MSSSSHRGILKTEALTKYLLETSAYPREHEQLKGLREATVEKHKYWSLMNVPVDEGLFISMLLKIMNAKKTIELGVFTGYSLLATALALPQDGKIIAVDPDKEAYQTGVPFIKKAGVEHKINFIQSDAMSVLNDLIADGKEEGTLDFAMVDADKENYLNYHELLLKLVRVGGIIAYDNTLWFGSVARSEEEEMMDFERAGRVHLMKLNKFLASDPRVELSHLSIGDGVALCRRLY,seq_f159ac9f00b36792,isocitrate +fold5_MD_idx002071,test,CCCCC(=O)C(=O)[O-],MASVHGTTYELLRRQGIDTVFGNPGSNELPFLKDFPEDFRYILALQEACVVGIADGYAQASRKPAFINLHSAAGTGNAMGALSNAWNSHSPLIVTAGQQTRAMIGVEALLTNVDAANLPRPLVKWSYEPASAAEVPHAMSRAIHMASMAPQGPVYLSVPYDDWDKDADPQSHHLFDRHVSSSVRLNDQDLDILVKALNSASNPAIVLGPDVDAANANADCVMLAERLKAPVWVAPSAPRCPFPTRHPCFRGLMPAGIAAISQLLEGHDVVLVIGAPVFRYHQYDPGQYLKPGTRLISVTCDPLEAARAPMGDAIVADIGAMASALANLVEESSRQLPTAAPEPAKVDQDAGRLHPETVFDTLNDMAPENAIYLNESTSTTAQMWQRLNMRNPGSYYFCAAGGLGFALPAAIGVQLAEPERQVIAVIGDGSANYSISALWTAAQYNIPTIFVIMNNGTYGILRWFAGVLEAENVPGLDVPGIDFRALAKGYGVQALKADNLEQLKGSLQEALSAKGPVLIEVSTVSPVK,seq_6a92b3d92eb333e4,isocitrate +fold5_WT_idx002075,test,CCCCCCCc1cc(=O)c2ccccc2n1O,MTENLQDMFESSYRGEAPEQLAARPPWSIGQPQPEILKLIEQGKVHGDVLDAGCGEAATALYLAERGHTAVGLDAAPTAIQLAKGYAAERGLTNVTFDVADISNFTGYDGRFGTIIDSTLFHSMPVELREGYQQSIVRAAAPGANYIVLVFDKAAFPPDIDGPHPVSEPELREIVSKYWTVDDISPARLYANGDGFQDGGAQRFAEFREESNGWVSMAGWLLQAHRD,seq_57b39f502cdd05da,isocitrate +fold5_WT_idx002096,test,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MGSATNTPQINSDEEENFLFAMQLASASVLPMVLKSAIELDLLELIKKSGAGAFVSPVDLAAQLPTTNPDAHVMLDRILRLLTSYAILECRLKTLPDGGVERLYGLAPVCKFLTKNEDGVSMAPLTLMNQDKVLMESWYHLSDAVVDGGIPFNKAYGMTAFEYHGTDPRFNKVFNQGMSNHSTITMKKILETYTGFDGLKTVVDVGGGTGATLNMIVSKYPSIKGINFDLPHVIEDAPSYPGVEHVGGDMFVSVPKGDAIFMKWICHDWSDEHCVKFLKNCYDALPQNGKVILAECVLPEAPDTGLATKNVVHIDVIMLAHNPGGKERTEKEFQGLAKAAGFKQFNKACCAYNTWIMELLK,seq_af2f1127e65625c8,isocitrate +fold5_MD_idx002100,test,C[C@](O)(C(=O)[O-])[C@H](CC(=O)[O-])C(=O)[O-],MSLHSPGQAFRAALAKENPLQIVGAINANHALLAQRAGYQAIYLSGGGVAAGSLGLPDLGISTLDDVLTDIRRITDVCPLPLLVDADIGFGSSAFNVARTVKSIAKAGAAALHIEDQVGAARCGHRPNKAIVSKEEMVDRIRAAVDARTDPNFVIMARTDALAVEGLEAALDRAQAYVDAGADMLFPEAITELSMYRRFADVAQVPILANITEFGATPLFTTDELRSAHVAMALYPLSAFRAMNRAAEKVYTVLRQEGTQKNVIDIMQTRNELYESINYYQFEEKLDALYRNKKS,seq_34eba577bb37a3d6,isocitrate +fold5_WT_idx002113,test,N=c1nc([O-])c2c([nH]1)NC[C@H](CNc1ccc(C(=O)N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC(=O)[O-])C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)cc1)N2,MQACCGGNSMASLQQPGRVQGSVFPPIMPPVTKFSQQLKFNISKPFRSSFLKRNLVSEMRASSVSLPNVEISSKEIPFEDYGLGEVDPEVRTIITKEKDRQFRSLELIASENFTSRAVMEAVGSCLTNKYSEGLPGKRYYGGNEYIDQLETLCQNRALAAFRLDSTKWGVNVQPLSGSPANFAVYTAILSPHDRIMGLDLPHGGHLSHGFMTAKRRVSGTSIYFESMPYRLDESTGIVDYDMLEKTATLFRPKLIIAGASAYSRDFDYPRMRKIADSVGAFLMMDMAHISGLVAASVVADPFEYCDIVTTTTHKSLRGPRGGMIFFRKDPINGVDLESAVNNAVFPGLQGGPHNHTIGGLAVCLKHAQSPEFKAYQKRVVSNCRALANRLVELGFKLVSGGSDNHLVLVDLRPMGMDGARVEKILDMASITLNKNSVPGDKSALVPGGIRIGSPAMTTRGLSEKDFVVVADFIKEGVEITMEAKKAAPGSKLQDFNKFVTSPEFPLKERVKSLKERVETFTSRFPIPGV,seq_5a018cae653b7c09,nad+ +fold5_MD_idx002115,test,N[C@@H](CCl)C(=O)O,MAKRIVEPFRIKMVEKIRVPSREEREAALKEAGYNPFLLPSSAVYIDLLTDSGTNAMSDHQWAAMITGDEAFAGSRNYYDLKDKAKELFNYDYIIPAHQGRGAENILFPVLLKYKQKEGKAKNPVFISNFHFDTTAAHVELNGCKAINIVTEKAFDSETYDDWKGDFDIKKLKENIAQHGADNIVAIVSTVTCNSAGGQPVSMSNLKEVYEIAKQHGIFVVMDSARFCENAYFIKARDPKYKNATIKEVIFDMYKYADALTMSAKKDPLLNIGGLVAIRDNEEIFTLARQRCVPMEGFVTYGGLAGRDMAAMVQGLEEGTEEEYLHYRIGQVKYLGDRLREAGIPIQYPTGGHAVFVDCKKLVPQIPGDQFPAQAVINALYLESGVRAVEIGSFLLGRDPATGEQKHADMEFMRLTIARRVYTNDHMDYIADALIGLKEKFATLKGLEFEYEPPVLRHFTARLKPIE,seq_cb9c1f7dec3fee39,nad+ +fold5_MD_idx002116,test,CSC[C@H](N)C(=O)O,MAKRIVEPFRIKMVEKIRVPSREEREAALKEAGYNPFLLPSSAVYIDLLTDSGTNAMSDHQWAAMITGDEAFAGSRNYYDLKDKAKELFNYDYIIPAHQGRGAENILFPVLLKYKQKEGKAKNPVFISNFHFDTTAAHVELNGCKAINIVTEKAFDSETYDDWKGDFDIKKLKENIAQHGADNIVAIVSTVTCNSAGGQPVSMSNLKEVYEIAKQHGIFVVMDSARFCENAYFIKARDPKYKNATIKEVIFDMYKYADALTMSAKKDPLLNIGGLVAIRDNEEIFTLARQRCVPMEGFVTYGGLAGRDMAAMVQGLEEGTEEEYLHYRIGQVKYLGDRLREAGIPIQYPTGGHAVFVDCKKLVPQIPGDQFPAQAVINALYLESGVRAVEIGSFLLGRDPATGEQKHADMEFMRLTIARRVYTNDHMDYIADALIGLKEKFATLKGLEFEYEPPVLRHFTARLKPIE,seq_cb9c1f7dec3fee39,nad+ +fold5_MD_idx002124,test,O=C(O)CCC(=O)C1=CC=C[C@@H](O)[C@@H]1C(=O)O,MRTVKVFEEAWPLHTPFVLARGSRSEARVVVVELEEEGIKGTGECTPYPRYGESDASVMAQIMSVVPQLEKGLTREELQKILPAGAARNALDCALWDLAARRQQQSLADLIGITLPETVITAQTVVIGTPDQMANSASTLWQAGAKLLKVKLDNHLISERMVAIRTAVPDATLIVDANESWRAEGLAARCQLLADLGVAMLEQPLPAQDDAALENFIHPLPICADESCHTRSNLKALKGRYEMVNIKLDKTGGLTEALALATEARAQGFSLMLGCMLCTSRAISAALPLVPQVSFAGLDGPTWLAVDVEPALQFTTGELHL,seq_839740621ff9571b,mn2+ +fold5_WT_idx002125,test,N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2,MEPVSSWGNTSLVSVDPEIHDLIEKEKRRQCRGIELIASENFTSFAVIEALGSALTNKYSEGIPGNRYYGGNEFIDEIENLCRSRALEAFHCDPAAWGVNVQPYSGSPANFAAYTALLQPHDRIMGLDLPSGGHLTHGYYTSGGKKISATSIYFESLPYKVNFTTGYIDYDKLEEKALDFRPKLLICGGSAYPRDWDYARFRAIADKVGALLLCDMAHISGLVAAQEAANPFEYCDVVTTTTHKSLRGPRAGMIFYRKGPKPPKKGQPEGAVYDFEDKINFAVFPALQGGPHNHQIGALAVALKQANTPGFKVYAKQVKANAVALGNYLMSKGYQIVTNGTENHLVLWDLRPLGLTGNKVEKLCDLCSITLNKNAVFGDSSALAPGGVRIGAPAMTSRGLVEKDFEQIGEFLSRAVTLTLDIQKTYGKLLKDFNKGLVNNKDLDQLKADVEKFSASYEMPGFLMSEMKYKD,seq_33e12d5e20906a23,mn2+ +fold5_WT_idx002127,test,N=c1nc(O)c2c([nH]1)NCC(CN(C=O)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2,MNIVVLISGNGSNLQAIIDACKTNKIKGTVRAVFSNKADAFGLERARQAGIATHTLIASAFDSREAYDRELIHEIDMYAPDVVVLAGFMRILSPAFVSHYAGRLLNIHPSLLPKYPGLHTHRQALENGDEEHGTSVHFVTDELDGGPVILQAKVPVFAGDSEDDITARVQTQEHAIYPLVISWFADGRLKMHENAAWLDGQRLPPQGYAADE,seq_8bebd578eed0a88c,mn2+ +fold5_WT_idx002133,test,NCCC[C@H](N)C(=O)O,MNSVFQGRSLLAEKDFSRAELEYLVDFSIHLKELKKKGIPHHYLEGKNIALLFEKTSTRTRSAFTTAAIDLGAHPEYLGANDIQLGKKESVEDTAIVLGSMFDGIEFRGFSQEVVEDLAKYSGVPVWNGLTDQWHPTQMIADFMTVKENFGRLEGITLVYVGDGRNNMANSLLVTGAILGVNVRICAPKELFPSDEVVNYAKEFAKESGAELMITDDVAKGVKGANVLYTDVWVSMGEEDKFEERVNLLKPYQINMAMLEKTENMDGDLIVLHCLPAFHDTKTQYGEMVAEKFGITEMEITDEVFRSKYGRQFEEAENRMHSIKAIMAATLGNLFIPRV,seq_699a0f21fe61c05b,mn2+ +fold5_MD_idx002143,test,O=P(O)(O)OC[C@@H](O)[C@@H](O)c1c[nH]c2ccccc12,MERYEPLFAQLKERKEGAFVPFVTLGDPGIEQSLKIIDTLIEAGADALELGIPFSDPLADGPTIQNATLRAFAAGVTPAQCFEMLALIRQKHPTIPIGLLMYANLVFNKGIDEFYAQCEKVGVDSVLVADVPVEESAPFRQAALRHNVAPIFICPPNADDDLLRQIASYGRGYTYLLSRAGVTGAENRAALPLNHLVAKLKEYNAAPPLQGFGISAPDQVKAAIDAGAAGAISGSAIVKIIEQHINEPEKMLAALKVFVQPMKAATRS,seq_2ec7e7286cf39112,isocitrate +fold5_MD_idx002146,test,O=P(O)(O)OC[C@@H](O)[C@@H](O)c1c[nH]c2ccccc12,MERYESLFAQLKERKEGAFVPFVTLGDPGIEQSLKIIDTLIEAGADALELGIPFSDPLADGPTIQNATLRAFAAGVTPAQCFEMLALIRQKHPTIPIGLLVYANLVFNKGIDEFYAQCEKVGVDSVLVADVPVEESAPFRQAALRHNVAPIFICPPNADDDLLRQIASYGRGYTYLLSRAGVTGAENRAALPLNHLVAKLKEYNAAPPLQGFGISAPDQVKAAIDAGAAGAISGSAIVKIIEQHINEPEKMLAALKVFVQPMKAATRS,seq_ee8bbb6d4d32f7fb,isocitrate +fold5_WT_idx002152,test,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MLNNAMSVVILAAGKGTRMYSDLPKVLHTLAGKAMVQHVIDAANELGAAHVHLVYGHGGDLLKQALKDDNLNWVLQAEQLGTGHAMQQAAPFFADDEDILMLYGDVPLISVETLQRLRDAKPQGGIGLLTVKLDDPTGYGRITRENGKVTGIVEHKDATDEQRQIQEINTGILIANGADMKRWLAKLTNNNAQGEYYITDIIALAYQEGREIVAVHPQRLSEVEGVNNRLQLSRLERVYQSEQAEKLLLAGVMLRDPARFDLRGTLTHGRDVEIDTNVIIEGNVTLGHRVKIGTGCVIKNSVIGDDCEISPYTVVEDANLAAACTIGPFARLRPGAELLEGAHVGNFVEMKKARLGKGSKAGHLTYLGDAEIGDNVNIGAGTITCNYDGANKFKTIIGDDVFVGSDTQLVAPVTVGKGATIAAGTTVTRNVGENALAISRVPQTQKEGWRRPVKKK,seq_27d964bd4e4cade6,isocitrate +fold5_MD_idx002155,test,c1ccc2[nH]ccc2c1,MERYESLFAQLKERKEGAFVPFVTLGDPGIEQSLKIIDTLIEAGADALELGIPFSDPLADGPTIRNATLRAFAAGVTPAQCFEMLALIRQKHPTIPIGLLMYANLVFNKGIDEFYAQCEKVGVDSVLVADVPVEESAPFRQAALRHNVAPIFICPPNADDDLLRQIASYGRGYTYLLSRAGVTGAENRAALPLNHLVAKLKEYNAAPPLQGFGISAPDQVKAAIDAGAAGAISGSAIVKIIEQHINEPEKMLAALKVFVQPMKAATRS,seq_55d1078d9b3fb3eb,isocitrate +fold5_WT_idx002156,test,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CCc1ccccc1,MESLKEMRKAQKSEGPAAILAIGTATPDNVYIQADYPDYYFKITKSEHMTELKDKFKTLCEKSMIRKRHMCFSQEFLKANPEVCKHMGKSLNARQDIAVVETPRIGKEAAVKAIKEWGHPKSSITHLIFCTSAGVDMPGADYQLTRMLGLNPSVKRMMIYQQGCYAGGTVLRLAKDLAENNKGSRVLVVCSELTAPTFRGPSPDAVDSLVGQALFADGAAALVVGADPDTSVERALYYIVSASQMLLPDSDGAIEGHIREEGLTVHLKKDVPALFSANIDTPLVEAFRPLGISDWNSIFWIAHPGGPAILDQIEVKLGLKEDKLRASKHVMSEYGNMSSSCVLFVLDEMRNKSLQDGKSTTGEGLDWGVLFGFGPGLTVETVVLRSVPVEA,seq_97b66e4546495770,isocitrate +fold5_MD_idx002157,test,N[C@@H](CO)C(=O)O,MERYESLFAQLKERKEGAFVPFVTLGDPGIEQSLKIIDTLIEAGADALELGIPFSDPLADGPTIQNATLRAFAAGVTPAQCFEMLALIRQKHPTIPIGLLMHANLVFNKGIDEFYAQCEKVGVDSVLVADVPVEESAPFRQAALRHNVAPIFICPPNADDDLLRQIASYGRGYTYLLSRAGVTGAENRAALPLNHLVAKLKEYNAAPPLQGFGISAPDQVKAAIDAGAAGAISGSAIVKIIEQHINEPEKMLAALKVFVQPMKAATRS,seq_20185970f9d6b61f,isocitrate +fold5_MD_idx002168,test,O=C(O)C(=O)CC1(C(=O)O)C=CC(O)C=C1,MTSENPLLALREKISALDEKLLALLAERRELAVEVGKAKLLSHRPVRDIDRERDLLERLITLGKAHHLDAHYITRLFQLIIEDSVLTQQALLQQHLNKINPHSARIAFLGPKGSYSHLAARQYAARHFEQFIESGCAKFADIFNQVETGQADYAVVPIENTSSGAINDVYDLLQHTSLSIVGEMTLTIDHCLLVSGTTDLSTINTVYSHPQPFQQCSKFLNRYPHWKIEYTASTSAAMEKVAQAKSPHVAALGSEAGGTLYGLQVLERIEANQRQNFTRFVVLARKAINVSDQVPAKTTLLMATGQQAGALVEALLVLRNHNLIMTRLESRPIHGNPWEEMFYLDIQANLESAEMQKALKELGEITRSMKVLGCYPSENVVPVDPT,seq_046994f137d0b55a,isocitrate +fold5_WT_idx002169,test,CCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MNHLRAEGPASVLAIGTANPENILLQDEFPDYYFRVTKSEHMTQLKEKFRKICDKSMIRKRNCFLNEEHLKQNPRLVEHEMQTLDARQDMLVVEVPKLGKDACAKAIKEWGQPKSKITHLIFTSASTTDMPGADYHCAKLLGLSPSVKRVMMYQLGCYGGGTVLRIAKDIAENNKGARVLAVCCDIMACLFRGPSESDLELLVGQAIFGDGAAAVIVGAEPDESVGERPIFELVSTGQTILPNSEGTIGGHIREAGLIFDLHKDVPMLISNNIEKCLIEAFTPIGISDWNSIFWITHPGGKAILDKVEEKLHLKSDKFVDSRHVLSEHGNMSSSTVLFVMDELRKRSLEEGKSTTGDGFEWGVLFGFGPGLTVERVVVRSVPIKY,seq_d04e8488fceed207,isocitrate +fold5_WT_idx002182,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSESTPEVSSSYPPPAHFAEHANARAELYREAEEDRLAFWAKQANRLSWTTPFTEVLDWSGAPFAKWFVGGELNVAYNCVDRHVEAGHGDRVAIHWEGEPVGDRRTLTYSDLLAEVSKAANALTDLGLVAGDRVAIYLPLIPEAVIAMLACARLGIMHSVVFGGFTAAALQARIVDAQAKLLITADGQFRRGKPSPLKAAADEALAAIPDCSVEHVLVVRRTGIEMAWSEGRDLWWHHVVGSASPAHTPEPFDSEHPLFLLYTSGTTGKPKGIMHTSGGYLTQCCYTMRTIFDVKPDSDVFWCTADIGWVTGHTYGVYGPLCNGVTEVLYEGTPDTPDRHRHFQIIEKYGVTIYYTAPTLIRMFMKWGREIPDSHDLSSLRLLGSVGEPINPEAWRWYRDVIGGGRTPLVDTWWQTETGSAMISPLPGIAAAKPGSAMTPLPGISAKIVDDHGDPLPPHTEGAQHVTGYLVLDQPWPSMLRGIWGDPARYWHSYWSKFSDKGYYFAGDGARIDPDGAIWVLGRIDDVMNVSGHRISTAEVESALVAHSGVAEAAVVGVTDETTTQAICAFVVLRANYAPHDRTAEELRTEVARVISPIARPRDVHVVPELPKTRSGKIMRRLLRDVAENRELGDTSTLLDPTVFDAIRAAK,seq_40e04da852a33d90,2-oxoglutarate +fold5_WT_idx002189,test,N[C@@H](CO)C(=O)O,MTLDVWQHIRQEAKELAENEPMLASFFHSTILKHQNLGGALSYLLANKLANPIMPAISLREIIEEAYQSNPSIIDCAACDIQAVRHRDPAVELWSTPLLYLKGFHAIQSYRITHYLWNQNRKSLALYLQNQISVAFDVDIHPAAKIGHGIMFDHATGIVVGETSVIENDVSILQGVTLGGTGKESGDRHPKVREGVMIGAGAKILGNIEVGKYAKIGANSVVLNPVPEYATAAGVPARIVSQDKAAKPAFDMNQYFIGIDDGMNLNI,seq_975ece991890a3ee,nadp+ +fold5_WT_idx002190,test,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MTLDVWQHIRQEAKELAENEPMLASFFHSTILKHQNLGGALSYLLANKLANPIMPAISLREIIEEAYQSNPSIIDCAACDIQAVRHRDPAVELWSTPLLYLKGFHAIQSYRITHYLWNQNRKSLALYLQNQISVAFDVDIHPAAKIGHGIMFDHATGIVVGETSVIENDVSILQGVTLGGTGKESGDRHPKVREGVMIGAGAKILGNIEVGKYAKIGANSVVLNPVPEYATAAGVPARIVSQDKAAKPAFDMNQYFIGIDDGMNLNI,seq_975ece991890a3ee,nadp+ +fold5_MD_idx002191,test,[Mg+2],MATSTETISSLAQPFVHLENPINSPLVKETIRPRNDTTITPPPTQWSYLCHPRVKEVQDEVDGYFLENWKFPSFKAVRTFLDAKFSEVTCLYFPLALDDRIHFACRLLTVLFLIEDVLEHMSFADGEAYNNRLIPISRGDVLPDRTKPEEFILYDLWESMRAHDAELANEVLEPTFVFMRAQTDRARLSIHELGHYLEYREKDVGKALLSALMRFSMGLRLSADELQDMKALEANCAKQLSVVNDIYSYDKEEEASRTGHKEGAFLCSAVKVLAEESKLGIPATKRVLWSMTREWETVHDEIVAEKIASPDGCSEAAKAYMKGLEYQMSGNEQWSKTTRRYN,seq_d80674d5d376a34e,nadp+ +fold5_MD_idx002206,test,Cc1ncc(COP(=O)(O)O)c(C=O)c1O,MDGPVAEHAKQEPFHVVTPLLESWALSQVAGMPVFLKCENVQPSGSFKIRGIGHFCQEMAKKGCRHLVCSSGGNAGIAAAYAARKLGIPATIVLPESTSLQVVQRLQGEGAEVQLTGKVWDEANLRAQELAKRDGWENVPPFDHPLIWKGHASLVQELKAVLRTPPGALVLAVGGGGLLAGVVAGLLEVGWQHVPIIAMETHGAHCFNAAITAGKLVTLPDITSVAKALGAKTVAARALECMQVCKIHSEVVEDTEAVSAVQQLLDDERMLVEPACGAALAAIYSGLLRRLQAEGCLPPSLTSVVVIVCGGNNINSRELQALKTHLGQV,seq_8ab96a74c5caeab2,nadp+ +fold5_WT_idx002219,test,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MSTPSVHCLKPSPLHLPSGIPGSPGRQRRHTLPANEFRCLTPEDAAGVFEIEREAFISVSGNCPLNLDEVQHFLTLCPELSLGWFVEGRLVAFIIGSLWDEERLTQESLALHRPRGHSAHLHALAVHRSFRQQGKGSVLLWRYLHHVGAQPAVRRAVLMCEDALVPFYQRFGFHPAGPCAIVVGSLTFTEMHCSLRGHAALRRNSDR,seq_6a565850f5a1fffa,nadp+ +fold5_MD_idx002221,test,N[C@@H](Cc1ccccc1)C(=O)O,MENGNGATTNGHVNGNGMDFCMKTEDPLYWGIAAEAMTGSHLDEVKKMVAEYRKPVVKLGGETLTISQVAAISARDGSGVTVELSEAARAGVKASSDWVMDSMNKGTDSYGVTTGFGATSHRRTKQGGALQKELIRFLNAGIFGNGSDNTLPHSATRAAMLVRINTLLQGYSGIRFEILEAITKFLNQNITPCLPLRGTITASGDLVPLSYIAGLLTGRPNSKAVGPTGVILSPEEAFKLAGVEGGFFELQPKEGLALVNGTAVGSGMASMVLFEANILAVLAEVMSAIFAEVMQGKPEFTDHLTHKLKHHPGQIEAAAIMEHILDGSAYVKAAQKLHEMDPLQKPKQDRYALRTSPQWLGPQIEVIRSSTKMIEREINSVNDNPLIDVSRNKAIHGGNAQGTPIGVSMDNTRLAIAAIGKLMFAQFSELVNDFYNNGLPSNLSGGRNPSLDYGFKGAEIAMASYCSELQFLANPVTNHVQSAEQHNQDVNSLGLISSRKTSEAVEILKLMSTTFLVGLCQAIDLRHLEENLKSTVKNTVSSVAKRVLTMGVNGELHPSRFCEKDLLRVVDREYIFAYIDDPCSATYPLMQKLRQTLVEHALKNGDNERNLSTSIFQKIATFEDELKALLPKEVESARAALESGNPAIPNRIEECRSYPLYKFVRKELGTEYLTGEKVTSPGEEFEKVFIAMSKGEIIDPLLECLESWNGAPLPIC,seq_0fc7b17ecdb3499e,nadp+ +fold5_MD_idx002224,test,N[C@@H](Cc1ccccc1)C(=O)O,MLAMSPPKPAVELDRHIDLDQAHAVASGGARIVLAPPARDRCRASEARLGAVIREARHVYGLTTGFGPLANRLISGENVRTLQANLVHNLASGVGPVLDWTTARAMVLARLVSIAQGASGASEGTIARLIDLLNSELAPAVPSRGTVGASGDLTPLAHMVLCLQGRGDFLDRDGTRLDGAEGLRRGRLQPLDLSHRDALALVNGTSAMTGIALVNAHACRHLGNWAVALTALLAECLRGRTEAWAAALSDLRPHPGQKDAAARLRARVDGSARVVRHVIAERRLDAGDIGTEPEAGQDAYSLRCAPQVLGAGFDTLAWHDRVLTIELNAVTDNPVFPPDGSVPALHGGNFMGQHVALTSDALATAVTVLAGLAERQIARLTDERLNRGLPPFLHRGPAGLNSGFMGAQVTATALLAEMRATGPASIHSISTNAANQDVVSLGTIAARLCREKIDRWAEILAILALCLAQAAELRCGSGLDGVSPAGKKLVQALREQFPPLETDRPLGQEIAALATHLLQQSPV,seq_4c757492250f1519,nadp+ +fold5_MD_idx002225,test,N=C(NCCC[C@H](N)C(=O)O)N[C@@H](CC(=O)O)C(=O)O,MASEGDKLWGGRFSGSTDPIMQMLSTSISTEQRLSEVDIQASIAYAKALEKAGILTKTELEKILSGLEKISEELSKGVIVVTQSDEDIQTANERRLKELIGDIAGKLHTGRSRNEQVVTDLKLFMKNSLSIISTHLLQLIKTLVERAAIEIDVILPGYTHLQKAQPIRWSQFLLSHAVALTRDSERLGEVKKRINVLPLGSGALAGNPLDIDREMLRSELEFASISLNSMDAISERDFVVEFLSVATLLLIHLSKMAEDLIIYSTSEFGFLTLSDAFSTGSSLMPQKKNPDSLELIRSKAGRVFGRLASILMVLKGLPSTYNKDLQEDKEAVIDVVDTLTAVLQVATGVISTLQISKENMEKALTPEMLATDLALYLVRKGMPFRQAHTASGKAVHLAETKGIAINNLTLEDLKSISPLFSSDVSQVFNFVNSVEQYTALGGTAKSSVTTQIEQLRELMKKQKEQA,seq_29861faf5840c13e,nadp+ +fold5_WT_idx002228,test,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MALLTAAARLFGAKNASCLVLAARHASASSTNLKDILADLIPKEQARIKTFRQQHGNTVVGQITVDMMYGGMRGMKGLVYETSVLDPDEGIRFRGYSIPECQKMLPKAKGGEEPLPEGLFWLLVTGQIPTEEQVSWLSKEWAKRAALPSHVVTMLDNFPTNLHPMSQLSAAITALNSESNFARAYAEGIHRTKYWELIYEDCMDLIAKLPCVAAKIYRNLYREGSSIGAIDSKLDWSHNFTNMLGYTDAQFTELMRLYLTIHSDHEGGNVSAHTSHLVGSALSDPYLSFAAAMNGLAGPLHGLANQEVLVWLTQLQKEVGKDVSDEKLRDYIWNTLNSGRVVPGYGHAVLRKTDPRYTCQREFALKHLPHDPMFKLVAQLYKIVPNVLLEQGKAKNPWPNVDAHSGVLLQYYGMTEMNYYTVLFGVSRALGVLAQLIWSRALGFPLERPKSMSTDGLIKLVDSK,seq_c8b2a539d3dec3ff,nadp+ +fold5_WT_idx002230,test,O=C(O)CC(=O)C(=O)O,MVQRLLPGAHICRRSFNSSAIIKSSALTLKEALENVIPKKRDAVKKLKACYGSTFVGPITISSVLGGMRGNQSMFWQGTSLDPEHGIKFQGLTIEECQNRLPNTGIDGDNFLPESMLWLLMTGGVPTFQQAASFRKELAIRGRKLPHYTEKVLSSLPKDMHPMTQLAIGLASMNKGSLFATNYQKGLIGKMEFWKDTLEDSLNLIASLPLLTGRIYSNITNEGHPLGQYSEEVDWCTNICSLLGMTNGTNSSNTCNLTSQQSLDFINLMRLYTGIHVDHEGGNVSAHTTHLVGSALSDPYLSYSSGIMGLAGPLHGLAAQEVVRFLIEMNSNISSIAREQEIKDYLWKILNSNRVIPGYGHAVLRKPDPRFTAMLEFAQKRPIEFENDKNVLLMQKLAEIAPKVLLEHGKSKNPFPNVDSASGILFYHYGIRELLFFTVIFGCSRAMGPLTQLVWDRILGLPIERPKSLNLEGLEALTKASNVNKL,seq_a659ec0e95b20f0b,nadp+ +fold5_WT_idx002235,test,O=C(O)CC(=O)C(=O)O,MTAAKPNPYAAKPGDYLSNVNNFQLIDSTLREGEQFANAFFDTEKKIEIARALDDFGVDYIELTSPVASEQSRKDCEAICKLGLKAKILTHIRCHMDDAKVAVETGVDGVDVVIGTSKFLRQYSHGKDMNYIAKSAVEVIEFVKSKGIEIRFSSEDSFRSDLVDLLNIYKTVDKIGVNRVGIADTVGCANPRQVYELIRTLKSVVSCDIECHFHNDTGCAIANAYTALEGGARLIDVSVLGIGERNGITPLGGLMARMIVAAPDYVKSKYKLHKIRDIENLVADAVEVNIPFNNPITGFCAFTHKAGIHAKAILANPSTYEILDPHDFGMKRYIHFANRLTGWNAIKARVDQLNLNLTDDQIKEVTAKIKKLGDVRSLNIDDVDSIIKNFHAEVSTPQVLSAKKNKKNDSDVPELATIPAAKRTKPSA,seq_a43d5b4201ae690d,isocitrate +fold5_MD_idx002238,test,O=C(O)C[C@H](Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)C(=O)O,MIERYSRPEMSAIWTDENRFQAWLEVEILACEAWAELGVIPKEDVKVMRENASFDINRILEIEKDTRQDVVAFTRAVSESLGEERKWVHYGLTSTDVVDTALSYLLKQANDILLKDLERFVDIIKEKAKEHKYTVMMGRTLGVHAEPTTFGLKLALWHEEMKRNLERFKQAKAGIEVGKISGAVGTYANIDPFVEQYVCEKLGLKAAPISTQTLQRDRHADYMATLALIATSIEKFAVEIRGLQKSETREVEEFFAKGQKGSSAMPHKRNPIGSENMTGMARVIRGYMMTAYENVPLWHERDISHSSAERIILPDATIALNYMLNRFSNIVKNLTVFPENMKRNMDRTLGLIYSQRVLLALIDTGLTREEAYDTVQPKAMEAWEKQVPFRELVEAEEKITSRLSPEKIADCFDYNYHLKNVDLIFERLGLA,seq_4115d133a8460b5a,isocitrate +fold5_WT_idx002241,test,O=C(O)CC(=O)C(=O)O,MTEPTIHKGLAGVTADVTAISKVNSDTNSLLYRGYPVQELAAKCSFEQVAYLLWNSELPNDSELKAFVNFERSHRKLDENVKGAIDLLSTACHPMDVARTAVSVLGANHARAQDSSPEANLEKAMSLLATFPSVVAYDQRRRRGEELIEPREDLDYSANFLWMTFGEEAAPEVVEAFNVSMILYAEHSFNASTFTARVITSTLADLHSAVTGAIGALKGPLHGGANEAVMHTFEEIGIRKDESLDEAATRSKAWMVDALAQKKKVMGFGHRVYKNGDSRVPTMKSALDAMIKHYDRPEMLGLYNGLEAAMEEAKQIKPNLDYPAGPTYNLMGFDTEMFTPLFIAARITGWTAHIMEQVADNALIRPLSEYNGPEQRQVP,seq_2910254615441473,isocitrate +fold5_WT_idx002242,test,O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO,MSQPIFNDKQFQEALSRQWQRYGLNSAAEMTPRQWWLAVSEALAEMLRAQPFAKPVANQRHVNYISMEFLIGRLTGNNLLNLGWYQDVQDSLKAYDINLTDLLEEEIDPALGNGGLGRLAACFLDSMATVGQSATGYGLNYQYGLFRQSFVDGKQVEAPDDWHRSNYPWFRHNEALDVQVGIGGKVTKDGRWEPEFTITGQAWDLPVVGYRNGVAQPLRLWQATHAHPFDLTKFNDGDFLRAEQQGINAEKLTKVLYPNDNHTAGKKLRLMQQYFQCACSVADILRRHHLAGRKLHELADYEVIQLNDTHPTIAIPELLRVLIDEHQMSWDDAWAITSKTFAYTNHTLMPEALERWDVKLVKGLLPRHMQIINEINTRFKTLVEKTWPGDEKVWAKLAVVHDKQVHMANLCVVGGFAVNGVAALHSDLVVKDLFPEYHQLWPNKFHNVTNGITPRRWIKQCNPALAALLDKSLQKEWANDLDQLINLEKFADDAKFRQQYREIKQANKVRLAEFVKVRTGIEINPQAIFDIQIKRLHEYKRQHLNLLHILALYKEIRENPQADRVPRVFLFGAKAAPGYYLAKNIIFAINKVADVINNDPLVGDKLKVVFLPDYCVSAAEKLIPAADISEQISTAGKEASGTGNMKLALNGALTVGTLDGANVEIAEKVGEENIFIFGHTVEQVKAILAKGYDPVKWRKKDKVLDAVLKELESGKYSDGDKHAFDQMLHSIGKQGGDPYLVMADFAAYVEAQKQVDVLYRDQEAWTRAAILNTARCGMFSSDRSIRDYQARIWQAKR,seq_497fd48c2454fffd,isocitrate +fold5_MD_idx002245,test,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MRMLSRNATFNSHGQDSSYFLGWQEYEKNPYHEVHNTNGIIQMGLAENQLCFDLLESWLAKNPEAAAFKKNGESIFAELALFQDYHGLPAFKKAMVDFMAEIRGNKVTFDPNHLVLTAGATSANETFIFCLADPGEAVLIPTPYYPGFDRDLKWRTGVEIVPIHCTSSNGFQITETALEEAYQEAEKRNLRVKGVLVTNPSNPLGTTMTRNELYLLLSFVEDKGIHLISDEIFSGTAFSSPSFISVMEVLKDRNCDENSEVWQRVHVVYSLSKDLGLPGFRVGAIYSNDDMVVAAATKMSSFGLVSSQTQHLLSAMLSDKKLTKNYIAENHKRLKQRQKKLVSGLQKSGISCLNGNAGLFCWVDMRHLLRSNTFEAEMELWKKIVYEVHLNISPGSSCHCTEPGWFRVCFANLPERTLDLAMQRLKAFVGEYYNVPEVNGGSQSSHLSHSRRQSLTKWVSRLSFDDRGPIPGR,seq_b1b0bb4c10e806ed,isocitrate +fold5_WT_idx002247,test,COc1cc(/C=C/CO)ccc1O,MHITKPHAAMFSSPGMGHVIPVIELGKRLSANNGFHVTVFVLETDAASAQSKFLNSTGVDIVKLPSPDIYGLVDPDDHVVTKIGVIMRAAVPALRSKIAAMHQKPTALIVDLFGTDALCLAKEFNMLSYVFIPTNARFLGVSIYYPNLDKDIKEEHTVQRNPLAIPGCEPVRFEDTLDAYLVPDEPVYRDFVRHGLAYPKADGILVNTWEEMEPKSLKSLLNPKLLGRVARVPVYPIGPLCRPIQSSETDHPVLDWLNEQPNESVLYISFGSGGCLSAKQLTELAWGLEQSQQRFVWVVRPPVDGSCCSEYVSANGGGTEDNTPEYLPEGFVSRTSDRGFVVPSWAPQAEILSHRAVGGFLTHCGWSSTLESVVGGVPMIAWPLFAEQNMNAALLSDELGIAVRLDDPKEDISRWKIEALVRKVMTEKEGEAMRRKVKKLRDSAEMSLSIDGGGLAHESLCRVTKECQRFLERVVDLSRGA,seq_de423f1c01583b5f,"adenosine 2',5'-bisphosphate" +fold5_WT_idx002248,test,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O,MHITKPHAAMFSSPGMGHVIPVIELGKRLSANNGFHVTVFVLETDAASAQSKFLNSTGVDIVKLPSPDIYGLVDPDDHVVTKIGVIMRAAVPALRSKIAAMHQKPTALIVDLFGTDALCLAKEFNMLSYVFIPTNARFLGVSIYYPNLDKDIKEEHTVQRNPLAIPGCEPVRFEDTLDAYLVPDEPVYRDFVRHGLAYPKADGILVNTWEEMEPKSLKSLLNPKLLGRVARVPVYPIGPLCRPIQSSETDHPVLDWLNEQPNESVLYISFGSGGCLSAKQLTELAWGLEQSQQRFVWVVRPPVDGSCCSEYVSANGGGTEDNTPEYLPEGFVSRTSDRGFVVPSWAPQAEILSHRAVGGFLTHCGWSSTLESVVGGVPMIAWPLFAEQNMNAALLSDELGIAVRLDDPKEDISRWKIEALVRKVMTEKEGEAMRRKVKKLRDSAEMSLSIDGGGLAHESLCRVTKECQRFLERVVDLSRGA,seq_de423f1c01583b5f,l-malate +fold5_MD_idx002249,test,N[C@@H](CC(=O)O)C(=O)O,MKTIGILGGMGPLATAELFRRIVIKTPAKRDQEHPKVIIFNNPQIPDRTAYILGKGEDPRPQLIWTAKRLEECGADFIIMPCNTAHAFVEDIRKAIKIPIISMIEETAKKVKELGFKKAGLLATTGTIVSGVYEKEFSKYGVEIMTPTEDEQKDVMRGIYEGVAAGNLKLGRELLLKTAKILEERGAECIIAGCTEVSVVLKQDDLKVPLIDPMDVIAEVAVKVALEK,seq_71b2a663ab470d9a,nad+ +fold5_MD_idx002250,test,N[C@@H](CC(=O)O)C(=O)O,MKTIGILGGMGPLATAELFRRIVIKTPAKRDQEHPKVIIFNNPQIPDRTAYILGKGEDPRPQLIWTAKRLEECGADFIIMPCGTAHAFVEDIRKAIKIPIISMIEETAKKVKELGFKKAGLLATTGTIVSGVYEKEFSKYGVEIMTPTEDEQKDVMRGIYEGVKAGNLKLGRELLLKTAKILEERGAECIIAGCTEVSVVLKQDDLKVPLIDPMDVIAEVAVKVALEK,seq_84305ef6b327446c,mg2+ +fold5_MD_idx002252,test,N[C@@H](CC(=O)O)C(=O)O,MKTIGILGGMGPLATAELFRRIVIKTPAKRDQEHPKVIIFNNPQIPDRTAYILGKGEDPRPQLIWTAKRLEECGADFIIMPCNTAHAFVEDIRKAIKIPIISMIEETAKKVKELGFKKAGLLATTGAIVSGVYEKEFSKYGVEIMTPTEDEQKDVMRGIYEGVKAGNLKLGRELLLKTAKILEERGAECIIAGCTEVSVVLKQDDLKVPLIDPMDVIAEVAVKVALEK,seq_2166ac47032988a4,d-apiose +fold5_MD_idx002256,test,N[C@H](CC(=O)O)C(=O)O,MKTIGILGGMGPLATAELFRRIVIKTPAKRDQEHPKVIIFNNPQIPDRTAYILGKGEDPRPQLIWTAKRLEECGADFIIMPCNTAHAFVEDIRKAIKIPIISMIEETAKKVKELGFKKAGLLATTGTIVSGVYEKEFSKYGVEIMTPTEDEQKDVMRGIYEGVAAGNLKLGRELLLKTAKILEERGAECIIAGCTEVSVVLKQDDLKVPLIDPMDVIAEVAVKVALEK,seq_71b2a663ab470d9a,nadp+ +fold5_MD_idx002259,test,N[C@H](CC(=O)O)C(=O)O,MKTIGILGGMGPLATAELFRRIVIKTPAKRDQEHPKVIIFNNPQIPDRTAYILGKGEDPRPQLIWTAKRLEECGADFIIMPCNTAHAFVEDIRKAIKIPIISMIEETAKKVKELGFKKAGLLATTGAIVSGVYEKEFSKYGVEIMTPTEDEQKDVMRGIYEGVKAGNLKLGRELLLKTAKILEERGAECIIAGCTEVSVVLKQDDLKVPLIDPMDVIAEVAVKVALEK,seq_2166ac47032988a4,nadp+ +fold5_MD_idx002260,test,N[C@H](CCC(=O)O)C(=O)O,MKIGIFSSGVGGLTVLKAIRNRYRKVDIVYLGDTARVPYGIRSKDTIIRYSLECAGFLKDKGVDIIVVACNTASAYALERLKKEINVPVFGVIEPGVKEALKKSRNKKIGVIGTPATVKSGAYQRKLEEGGADVFAKACPLFVPLAEEGLLEGEITRKVVEHYLKEFKGKIDTLILGCTHYPLLKKEIKKFLGDVEVVDSSEALSLSLHNFIKDDGSSSLELFFTDLSPNLQFLIKLILGRDYPVKLAEGVFTH,seq_d304567a0a42533e,6-phospho-d-gluconate +fold5_WT_idx002266,test,COc1ccc2c(c1)OC(O)C(=O)N2O,MASSRTGAGAGGRVVVFPFPFQGHFNPVMRLARALHARGLAITVFHSGALDPADYPADYRFVPVTVEADPKLLASEDIAAIVTTLNASCDAPFRARLSALLAAEGRDSVRCVFTDVSWNAVLTASSDLGVPALGMMTASAASLRDYMAYRTLIDKGYLPVKEERKEDPVPELPPYLVKDLLRVDTSDLEEFAELLARTVTAARRASGLIFNTFPLIETDTLAEIHKALSVPVFAVAPLNKLVPTATASLHGVVQADRGCLQWLDTQQPGSVLYVSFGSMAAMDPHEFVELAWGLADSKRPFVWVVRPNLIRGFESGALPDGVEDEVRGRGIVVAWAPQEEVLAHPAVGGFLTHNGWNSTVEAISEGVPMVCCPRHGDQFGNMRYVCDVWKVGTELVGEQLERGQVKAAIDRLFGTKEGEEIKERMKEFKIAAAKGIGIGVDVDETASPRTDLTDLVDLIKSF,seq_4267ec175abf9109,nadp+ +fold5_WT_idx002278,test,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O,MSNYHVAVLAFPFATHAGLLLGLVQRLANALPNVTFTFFNTSKSNSSLFTTPHDNNIKPFNISDGVPEGYVVGKGGIEALIGLFFKSAKENIQNAMAAAVEESGKKITCVMADAFMWFSGEIAEELSVGWIPLWTSAAGSLSVHVYTDLIRENVEAQGIAGREDEILTFIPGFAELRLGSLPSGVVSGDLESPFSVMLHKMGKTIGKATALPVNSFEELDPPIVEDLKSKFNNFLNVGPFNLTTPPPSANITDEYGCIAWLDKQEPGSVAYIGFGTVATPPPNELKAMAEALEESKTPFLWSLKDLFKSFFPEGFLERTSEYGKIVSWAPQVQVLSHGSVGVFINHCGWNSVLESIAAGVPVICRPFFGDHQLNAWMVEKVWKIGVKIEGGVFTKDGTMLALDLVLSKDKRNTELKQQIGMYKELALNAVGPSGSSAENFKKLVDIITSCN,seq_41e5713da20b838c,6-phospho-d-gluconate +fold5_MD_idx002291,test,O=C(CO)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MENRELTYITNSIAEAQRVMAAMLADERLLATVRKVADACIASIAQGGKVLLAGNGGSAAAAQHIAGEFVSRFAFDRPGLPAVALTTDTSILTAIGNDYGYEKLFSRQVQALGNEGDVLIGYSTSGKSPNILAAFREAKAKGMTCVGFTGNRGGEMRELCDLLLEVPSADTPKIQEGHLVLGHIVCGLVEHSIFGKQ,seq_28fe2f2b5dbb3f62,d-glucose +fold5_WT_idx002293,test,O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,MTRKMPTLVRPTHNGERYEITNPTAMPKAAGFLWNQKMMIQITCRGFATAQFMQPEPAKYAYAPNIEAKTFMQPEPNYYAHHPGRFVYIKDEETGRLFSAPYEPVRAPHDRFVFSAGKTDVFWVIESMGIRVEMTMGLPTHHVAELWTIKVKNLSSRPRKLSVTPYFPIGYMSWMNQSAEWNHNLNGIVASCVTPYQKAADYFKNKYLKDKTYFLCDVPPDSWEASQQAFEGEGGLHNPSALQERNLSGSDARYETPTAAVQYKIALGTGEQQEYRFLFGPAHDEAEIGAMRSKYLSKEGFEQTAADYAAYMARGRGCLHVETPDKDLDNFINNWLPRQVYYHGDVNRLTTDPQTRNYLQDNMGMNYIKPEVSRRAFLTAIAQQEATGAMPDGILLVEGAELKYINQVPHTDHCVWLPVTLEAYLNETGDYSLLKEKVPSANGDKLTVFERFCRAMDWLLKSRDHRGLSYIAQGDWCDPMNMVGYKGKGVSGWLTLATAFSLNIWAKVCDHEGETDLAKRFREGADACNAAANEHLWDGEWFARGITDDNVVFGIKEDKEGRIWLNPQSWSILSGAASPEQIDKMLPQIDSHLNTPYGIQMFGPPYTKMREDVGRVTQKAIGSAENAAVYNHAGIFFIHSLYELGAQQDRAFTLLRQMLPGPTDTDYIQRGQLPIYIPNYYRGAWKECPRTAGRSSQLFNTGTVSWVYRCIIEGLCGLRGDGEGLLIRPQLPSSWNSMKVTREFRGATFNVDIRRGNVKEVTVRNGDKVLPAPHVKDIEPGQTYNLTVTIP,seq_30d97f795654df8b,nadp+ +fold5_WT_idx002298,test,O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,MALKNKVQLITYPDSLGGNLKTLNDVLEKYFSDVFGGVHILPPFPSSGDRGFAPITYSEIEPKFGTWYDIKKMAENFDILLDLMVNHVSRRSIYFQDFLKKGRKSEYADMFITLDKLWKDGKPVKGDIEKMFLRRTLPYSTFKIEETGEEEKVWTTFGKTDPSEQIDLDVNSHLVREFLLEVFKTFSNFGVKIVRLDAVGYVIKKIGTSCFFVEPEIYEFLDWAKGQAASYGIELLLEVHSQFEVQYKLAERGFLIYDFILPFTVLYTLINKSNEMLYHYLKNRPINQFTMLDCHDGIPVKPDLDGLIDTKKAKEVVDICVQRGANLSLIYGDKYKSEDGFDVHQINCTYYSALNCDDDAYLAARAIQFFTPGIPQVYYVGLLAGVNDFEAVKKTKEGREINRHNYGLKEIEESVQKNVVQRLLKLIRFRNEYEAFNGEFFIEDCRKDEIRLTWKKDDKRCSLFIDLKTYKTTIDYINENGEEVKYLV,seq_ace85ac74cfeeb33,nad+ +fold5_MD_idx002299,test,[Mn+2],MLSLRPYEFWFVTGSQHLYGEEALKQVEEHSMMIVNELNQDSVFPFPLVFKSVVTTPEEIRRVCLEANASEQCAGVITWMHTFSPAKMWIGGLLELRKPLLHLHTQFNRDIPWDSIDMDFMNLNQSAHGDREYGFIGARMGVARKVVVGHWEDPEVRERLAKWMRTAVAFAESRNLKVARFGDNMREVAVTEGDKVGAQIQFGWSVNGYGIGDLVQYIRDVSEQKVNELLDEYEELYDIVPAGRQEGPVRESIREQARIELGLKAFLQDGNFTAFTTTQEDLHGMKQLPGLAVQRLMAEGYGFGGEGDWKTAALVRLMKVMADGKGTSFMEDYTYHLEPGNEMILGAHMLEVCPTIAATRPRIEVHPLSIGGKEDPARLVFDGGEGAAVNASLIDLGHRFRLIVNEVDAVKPEHDMPKLPVARILWKPRPSLRDSAEAWILAGGAHHTCFSFAVTTEQLQDFAEMAGIECVVINEHTSVSSFKNELKWNEVFWRGR,seq_03c79319162c61a0,glucose 6-phosphate +fold5_WT_idx002302,test,O=C(O)[C@H](O)[C@H](O)CO,MKQKITDYLDEIYGGTFTATHLQKLVTRLESAKRLITQRRKKHWDESDVVLITYADQFHSNDLKPLPTFNQFYHQWLQSIFSHVHLLPFYPWSSDDGFSVIDYHQVASEAGEWQDIQQLGECSHLMFDFVCNHMSAKSEWFKNYLQQHPGFEDFFIAVDPQTDLSAVTRPRALPLLTPFQMRDHSTRHLWTTFSDDQIDLNYRSPEVLLAMVDVLLCYLAKGAEYVRLDAVGFMWKEPGTSCIHLEKTHLIIKLLRSIIDNVAPGTVIITETNVPHKDNIAYFGAGDDEAHMVYQFSLPPLVLHAVQKQNVEALCAWAQNLTLPSSNTTWFNFLASHDGIGLNPLRGLLPESEILELVEALQQEGALVNWKNNPDGTRSPYEINVTYMDALSRRESSDEERCARFILAHAILLSFPGVPAIYIQSILGSRNDYAGVEKLGYNRAINRKKYHSKEITRELNDEATLRHAVYHELSRLITLRRSHNEFHPDNNFTIDTINSSVMRIPRSNADGNCLTGLFNVSKNIQHVNITNLHGRDLISEVDILGNEITLRPWQVMWIK,seq_20dad0948fa74164,nadp+ +fold5_WT_idx002304,test,O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,MSSLTPELRQSILEHLGFLYGERAPAVLGRLEEICSGFPAQRREGGWSEKDALLITYGDQIHAEGEPPLQTLYDFLYERLRGVFSGVHLLPFYPSTSDDGFSVVDFQRVDPELGTWTDIRIIAQDFRLMADLVCNHVSASSPWFQGFLQDDPQYQGFFITVDPGTDLSTVFRPRALPLLTPFQTPSGEKLVWTTFSPDQTDLNYANPEVLLEVIEALLCYVRNGAGLIRLDAVGFIWKEIGTSCMHLEGAHRIVKLMRLVLDAVAPHVLLVSETNAPHRENISYFGNGHDEAQLVYQFPLPPLVMHTFRTGDASKLAGWAAGLTLPSERTTFFNFLASHDGIGVVPAGGILQPEEIAALVRQALEHGGRVNHKDTPDGPVPYELCLTLFDALSNPNSDEAEDLKIARFLAANVILLSLQGIPGVYIHSLFGSPSDHAGFEESGIPRRLNRHKFTKAELEERLADPASRAAKILAAYSHLLRVRSMHPAFHPNAPQRILPSTEVLRIVRGEGDQAVGCYINVTDRPQVVSRIGKNLITGQWFTGVLKPYQAAWIID,seq_85a28474a05716f3,nadp+ +fold5_WT_idx002307,test,O=P([O-])([O-])[O-],MLLKNAVQLICYPDRIGNNLKDLYTVVDTHLSEAIGGLHILPFFPSNADGGFSPLTHKEVDPKVGTWDDIEAFTAKYDLCVDLTVNHISDESPEFTDFIANGFDSEYADLFVHVDKFGEISPDDMAKIHIRKEKEPFREVTLSDGTKTRVWCTFTEQQIDLNYESDLAYQLMESYIGFLTSKGVNLLRLDAFGYTTKRIGTSCFLVEPEVYQILDWVNQVALKHGAECLPEVHDHTSYQYAISRRNMHPYGFALPPLLLYSLLDANSTYLKNWLRMCPRNMVTVLDTHDGICIPDVEGVLPDEKIKVLIDNIDARSADPIMRRSAANIHSVGAIYQLTCTFYDALMQNDDAYIAARAIQFFTPGIPQVYYVGLLAGCNDHELMEQSGELRDINRHYYTLEEVEQDIQKPVVQRLLSLMKFRSNYPAFDGHFELNYSNNSSVAMAWRHGDYYCHLFVDLNFKTVKVTYTDVETGETRHLEC,seq_374439293bdce80e,nad+ +fold5_MD_idx002318,test,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H]2C[C@H]1OO2,MPNYKLLYFNMRGRAEIIRYIFAYLDIKYEDHRIEQADWPKIKPTLPFGKIPVLEVEGLTLHQSLAIARYLTKNTDLAGKTELEQCQVDAVVDTLDDFMSLFPWAEENQDLKERTFNDLLTRQAPHLLKDLDTYLGDKEWFIGNYVTWADFYWDICSTTLLVLKPDLLGIYPRLVSLRNKVQAIPAISAWILKRPQTEL,seq_b1bf0dc19a74ac1f,nadp+ +fold5_WT_idx002319,test,O=P([O-])([O-])OP(=O)([O-])[O-],MKPYQRQFIEFALNKQVLKFGEFTLKSGRKSPYFFNAGLFNTGRDLALLGRFYAEALVDSGIEFDLLFGPAYKGIPIATTTAVALAEHHDKDLPYCFNRKEAKDHGEGGSLVGSALQGRVMLVDDVITAGTAIRESMEIIQAHGATLAGVLISLDRQERGRGEISAIQEVERDYGCKVISIITLKDLIAYLEEKPDMAEHLAAVRAYREEFGV,seq_593524ab07267065,"5beta-androstane-3alpha,17beta-diol" +fold5_WT_idx002322,test,N=c1nc(O)c2nc[nH]c2[nH]1,MSEKYIVTWDMLQIHARKLASRLMPSEQWKGIIAVSRGGLVPGALLARELGIRHVDTVCISSYDHDNQRELKVLKRAEGDGEGFIVIDDLVDTGGTAVAIREMYPKAHFVTIFAKPAGRPLVDDYVVDIPQDTWIEQPWDMGVVFVPPISGR,seq_e95b4297ff801979,(s)-indan-1-ol +fold5_MD_idx002323,test,[Mg+2],MVKIVTVKTQAYQDQKPGTSGLRKRVKVFQSSANYAENFIQSIISTVEPAQRQEATLVVGGDGRFYMKEAIQLIARIAAANGIGRLVIGQNGILSTPAVSCIIRKIKAIGGIILTASHNPRGPNGDFGIKFNISNGGPAPEAITDKIFQISKTIEEYAVCPDLKVDLGVLGKQQFDLENKFKPFTVEIVDSVEAYATMLRSIFDFSALKELLSGPNRLKIRIDAMHGVVGPYVKKILCEELGAPANSAVNCVPLEDFGGHHPDPNLTYAADLVETMKSGEHDFGAAFDGDGDRNMILGKHGFFVNPSDSVAVIAANIFSIPYFQQTGVRGFARSMPTSGALDRVASATKIALYETPTGWKFFGNLMDASKLSLCGEESFGTGSDHIREKDGLWAVLAWLSILATRKQSVEDILKDHWQKYGRNFFTRYDYEEVEAEGANKMMKDLEALMFDRSFVGKQFSANDKVYTVEKADNFEYSDPVDGSISRNQGLRLIFTDGSRIVFRLSGTGSAGATIRLYIDSYEKDVAKINQDPQVMLAPLISIALKVSQLQERTGRTAPTVIT,seq_4ba04ac01f14e089,benzene dihydrodiol +fold5_MD_idx002325,test,O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,MVKIVTVKTQAYQDQKPGTSGLRKRVKVFQSSANYAENFIQSIISTVEPAQRQEATLVVGGDGRFYMMEAIQLIARIAAANGIGRLVIGQNGILSTPAVSCIIRKIKAIGGIILTASHNPGGPNGDFGIKFNISNGGPAPEAITDKIFQISKTIEEYAVCPDLKVDLGVLGKQQFDLENKFKPFTVEIVDSVEAYATMLRSIFDFSALKELLSGPNRLKIRIDAMHGVVGPYVKKILCEELGAPANSAVNCVPLEDFGGHHPDPNLTYAADLVETMKSGEHDFGAAFDGDGDRNMILGKHGFFVNPSDSVAVIAANIFSIPYFQQTGVRGFARSMPTSGALDRVASATKIALYETPTGWKFFGNLMDASKLSLCGEESFGTGSDHIREKDGLWAVLAWLSILATRKQSVEDILKDHWQKYGRNFFTRYDYEEVEAEGANKMMKDLEALMFDRSFVGKQFSANDKVYTVEKADNFEYSDPVDGSISRNQGLRLIFTDGSRIVFRLSGTGSAGATIRLYIDSYEKDVAKINQDPQVMLAPLISIALKVSQLQERTGRTAPTVIT,seq_b3599329a9f1fe3e,nadph +fold5_WT_idx002327,test,Oc1ncnc2[nH]cnc12,MPSPMEDIEEILITEEQLKAKVKELGEMITRDYEGKDLVLIGVLKGAIMFMSDLSRAIDLPLSIDFMAVSSYGSSTKSSGIVKIIKDHDIDIEGKDVLIVEDIIDSGLTLAYLRETLLGRKPRSLKICTILDKPERREADVKVDYCGFKIPDKFVVGYGLDYAEKYRNLPFIGVLKPELYK,seq_4202ce3270b8584a,nadph +fold5_WT_idx002334,test,CC(O)=N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=N)nc3O)[C@H](O)[C@@H]2O)(C(=O)O)C[C@@H]1O,MIHTNLKKKFSCCVLVFLLFAVICVWKEKKKGSYYDSFKLQTKEFQVLKSLGKLAMGSDSQSVSSSSTQDPHRGRQTLGSLRGLAKAKPEASFQVWNKDSSSKNLIPRLQKIWKNYLSMNKYKVSYKGPGPGIKFSAEALRCHLRDHVNVSMVEVTDFPFNTSEWEGYLPKESIRTKAGPWGRCAVVSSAGSLKSSQLGREIDDHDAVLRFNGAPTANFQQDVGTKTTIRLMNSQLVTTEKRFLKDSLYNEGILIVWDPSVYHSDIPKWYQNPDYNFFNNYKTYRKLHPNQPFYILKPQMPWELWDILQEISPEEIQPNPPSSGMLGIIIMMTLCDQVDIYEFLPSKRKTDVCYYYQKFFDSACTMGAYHPLLYEKNLVKHLNQGTDEDIYLLGKATLPGFRTIHC,seq_45c7ed45390a62b5,nad+ +fold5_WT_idx002338,test,C=C(C)CCOP(=O)(O)OP(=O)(O)O,MSSSKSIDLKSKFLKVYDTLKSDLINDPAFEFDDDSRQWIQKMLDYNVPGGKLNRGLSVVDSYQLLKGGELSDDEIFLSSALGWCIEWLQAYFLVLDDIMDESHTRRGQPCWFRLPKVGMIAANDGILLRNHVPRILKKHFRGKPYYVDLVDLFNEVEFQTASGQMIDLITTLVGEKDLSKYSLSIHRRIVQYKTAYYSFYLPVACALLMFGEDLDKHVEVKNVLVEMGTYFQVQDDYLDCFGAPEVIGKIGTDIEDFKCSWLVVKALELANEEQKKTLHENYGKKDPASVAKVKEVYHTLNLQAVFEDYEATSYKKLITSIENHPSKAVQAVLKSFLGKIYKRQK,seq_ff2264e7bdedf0dc,nadh +fold5_WT_idx002343,test,C[S+](CCCN)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MEPGPDGPAASGPAAIREGWFRETCSLWPGQALSLQVEQLLHHRRSRYQDILVFRSKTYGNVLVLDGVIQCTERDEFSYQEMIANLPLCSHPNPRKVLIIGGGDGGVLREVVKHPSVESVVQCEIDEDVIQVSKKFLPGMAIGYSSSKLTLHVGDGFEFMKQNQDAFDVIITDSSDPMGPAESLFKESYYQLMKTALKEDGVLCCQGECQWLHLDLIKEMRQFCQSLFPVVAYAYCTIPTYPSGQIGFMLCSKNPSTNFQEPVQPLTQQQVAQMQLKYYNSDVHRAAFVLPEFARKALNDVS,seq_54d8d1dcdd92c11c,testosterone +fold5_WT_idx002345,test,CC1=C2N=C(C=C3N=C(C(C)=C4N[C@@](C)([C@@H]5N=C1[C@](C)(CCC(O)=NC[C@@H](C)OP(=O)(O)O[C@H]1[C@@H](O)[C@@H]([n+]6c[nH]c7cc(C)c(C)cc76)O[C@@H]1CO)[C@H]5CC(=N)O)[C@@](C)(CC(=N)O)[C@@H]4CCC(=N)[O-])[C@@](C)(CC(=N)O)[C@@H]3CCC(=N)[O-])C(C)(C)[C@@H]2CCC(=N)[O-].[Co],MKIYTKNGDKGQTRIIGKQILYKNDPRVAAYGEVDELNSWVGYTKSLINSHTQVLSNELEEIQQLLFDCGHDLATPADDERHSFKFKQEQPTVWLEEKIDNYTQVVPAVKKFILPGGTQLASALHVARTITRRAERQIVQLMREEQINQDVLIFINRLSDYFFAAARYANYLEQQPDMLYRNSKDVFR,seq_121d2345b1ccfafd,"5alpha-androstane-3alpha,17beta-diol" +fold5_WT_idx002353,test,O[C@H]1[C@H]2O[C@H]2c2c(cc3ccc4cccc5ccc2c3c45)[C@@H]1O,MAEKPKLHYFNARGRMESTRWLLAAAGVEFEEKFIKSAEDLDKLRNDGYLMFQQVPMVEIDGMKLVQTRAILNYIASKYNLYGKDIKERALIDMYIEGIADLGEMILLLPVCPPEEKDAKLALIKEKIKNRYFPAFEKVLKSHGQDYLVGNKLSRADIHLVELLYYVEELDSSLISSFPLLKALKTRISNLPTVKKFLQPGSPRKPPMDEKSLEEARKIFRF,seq_eb8888c7bc1f972c,nad+ +fold5_WT_idx002366,test,C[C@@H]1O[C@@H]1P(=O)(O)O,MLQSLNHLTLAVSDLQKSVTFWHELLGLTLHARWNTGAYLTCGDLWVCLSYDEARQYVPPQESDYTHYAFTVAEEDFEPLSQRLEQAGVTIWKQNKSEGASFYFLDPDGHKLELHVGSLAARLAACREKPYAGMVFTSDEA,seq_df7c3ee875d058a5,17alpha-hydroxyprogesterone +fold5_WT_idx002367,test,O=[N+]([O-])c1ccc(Cl)c(Cl)c1,MVSQETIKHVKDLIAENEIFVASKTYCPYCHAALNTLFEKLKVPRSKVLVLQLNDMKEGADIQAALYEINGQRTVPNIYINGKHIGGNDDLQELRETGELEELLEPILAN,seq_3d0e8781df5bb576,21-dehydrocortisol +fold5_MD_idx002371,test,O=C(/C=C/c1ccc(O)cc1)c1c(O)cc(O)cc1O,MAASITAITVENLEYPAVVTSPVTGKSYFLGGAGERGLTIEGNFIKFSAIGVYLEDIAVASLAAKWKGKSSEELLETLDFYRDIISGPFEKLIRGSKIRELSGPEYSRKVMENCVAHLKSVGTYGDAEAEAMQKFAEAFKPVNFPPGASVFYRQSPDGILGLSFSPDTSIPEKEAALIENKAVSSAVLETMIGEHAVSPDLKRCLAARLPALLNEGAFKIGN,seq_0ba5ce2f3ac4838c,"androst-4-ene-3,17-dione" +fold5_MD_idx002375,test,O=C(/C=C/c1ccc(O)cc1)c1ccc(O)cc1O,MAASITAITVENLEYPAVVTSPVTGKSYFLGGAGERGLTIEGNFIKFTAIGVYLEDIAVASLAAKWKGKSSEELLETLDFYRDIISGPFEKLIRGSKIRELSGPEYSRKVMEACVAHLKSVGTYGDAEAEAMQKFAEAFKPVNFPPGASVFYRQSPDGILGLSFSPDTSIPEKEAALIENKAVSSAVLETMIGEHAVSPDLKRCLAARLPALLNEGAFKIGN,seq_32ca660f6b64248a,pyridine-2-aldehyde +fold5_WT_idx002408,test,C[S+](CCCN)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MERAFIEWYPRGYGVAFKIKKKIYEKLSKYQKIEVYETEGFGRLLALDGTVQLVTLGERSYHEPLVHPAMLAHPKPKRVLVIGGGDGGTVREVLQHDVDEVIMVEIDEDVIMVSKDLIKIDNGLLEAMLNGKHEKAKLTIGDGFEFIKNNRGFDVIIADSTDPVGPAKVLFSEEFYRYVYDALNNPGIYVTQAGSVYLFTDELISAYKEMKKVFDRVYYYSFPVIGYASPWAFLVGVKGDIDFTKIDRERAKKLQLEYYDPLMHETLFQMPKYIRETLQRL,seq_2a8d45b503ccb934,mg2+ +fold5_MD_idx002416,test,N=C(N)NCCC[C@H](N)C(=O)O,MDGLVAQCSARLLQQEKEIKSLTAEIDRLKNCGHLEDSPSLDQLREENLKLKYRLNILQRSLQAEKRRRPTKNMININSRLQDVFGCAIKAAYPDLDNPPLVVTPSQQPKFGDYQCNSAMGISQMLKAKEQKVNPRGIAENITKHLPNNEYIDRVEIAGPGFINVHLRKDFVSEQLTNLLVNGIQLPALGENKKVIVDFSSPNIAKEMHVGHLRSTIIGESMSRLFEFAGYDVLRLNHVGDWGTQFGMLIAHLQDQFPDYLTVSPPIGDLQAFYKESKKRFDTEEEFKKRAYQCVVSLQSKDPDFIKAWNLICDVSRAEFNKIYDALDITLIERGESFYQDRMKDIVKEFEDKGYVQVDDGRKIVFVPGCSIPLTIVKSDGGFTYDTSDLAAIKQRLFEEKANKIIYVVDNGQAVHFQTIFAAAQMIGWYDPKVTQVTHVGFGVVLGEDKKKFKTRSGETVRLVDLLGEGLKRSMDKLKEKERDKVLTEEELTAAQTSIAYGCIKSADLSHNRLNDYIFSFDKMLDDRGNTAAYLLYAFTRIRSIARLANVDEEMLQKAARETKIVLDHEKEWKLGRCILRFPEILQKMLDDLFLHTLYDYIYELATTFTEFYDSCYCVEKDRQTGKVLKVNMWRMLLCEAVAAVMAKGFDILGIKPVQRM,seq_0d545e0bb9bdd2e9,mg2+ +fold5_WT_idx002418,test,NCCCCN,MAESNKEAIDSARSNVFKESESLEGTCAKIGGYDFNNGIDHSKLLKSMVSTGFQASNLGDAMIITNQMLEWRLSHDEVPEHCSEEEKKNRESVKCKIFLGFTSNLISSGVRETICYLAQHRMVDVLVTTTGGIEEDFIKCLASTYKGKFSLPGADLRSKGLNRIGNLIVPNDNYIKFEDWIIPIFDQMLIEQKTQNVLWTPSRMIARLGKEINNETSYLYWAYKNNIPVFCPSITDGSIGDMLYFHSVSNPGPGLVVDIVQDVIAMDNEAVHASPQKTGIIILGGGLPKHHICNANMMRNGADFAVFINTAQEYDGSDSGARPDEAVSWGKISSTGKAVKVHCDATIAFPLLVAETFAVKKEKASKVNGF,seq_d10540bfd4ce8506,2-dehydropantoate +fold5_WT_idx002419,test,NCCCCN,MEESMKQASVMENLRSVVFKESESLEGTCAKIRGYDFNNGIDYSQILKSMVSTGFQASNLGDAIETVNQMLDWRLSHEQVTEDCSQEEKNPTYRESIKCKIFLGFTSNLISSGVRDIIRYLVQHHMVDVIVTTTGGIEEDLIKCLADTFKGEFSLPGAELRSKGLNRIGNLLVPNDNYCKFEDWIIPIFDQMLEEQKAKNVLWTPSKLIMRLGKEINNESSYLYWAYKNDIPVFCPGLTDGSLGDMLYFHTFRNPGLIVDVVQDIRAINSEAVHANPRKTGMIILGGGLPKHHICNANMMRNGADYAVFINTAQEFDGSDSGARPDEAVSWGKIRGSAKSVKVHCDATIAFPLLVAETFAAKREQSAEPSS,seq_4c77dbe95ec6a0f2,2-oxobutyrate +fold5_MD_idx002421,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MDGLVAQCSARLLQQEKEIKSLTAEIDRLKNCGHLEDSPSLDQLREENLKLKYRLNILQRSLQAEKRRRPTKNMININSRLQDVFGCAIKAAYPDLDNPPLVVTPSQQPKFGDYQCNSAMGISQMLKAKEQKVNPRGIAENITKHLPNNEYIDRVEIAGPGFINVHLRKDFVSEQLTNLLVNGIQLPALGENKKVIVDFSSPNIAKEMHVGHLRSTIIGESMSRLFEFAGYDVLRLNHVGDWGTQFGMLIAHLQDQFPDYLTVSPPIGDLQAFYKESKKRFDTEEEFKKRAYQCVVSLQSKDPDFIKAWNLICDVSRAEFNKIYDALDITLIERGESFYQDRMKDIVKEFEDKGYVQVDDGRKIVFVPGCSIPLTIVKSDGGFTYDTSDLAAIKQRLFEEKANKIIYVVDNGQAVHFQTIFAAAQMIGWYDPKVTQVTHVGFGVVLGEDKKKFKTRSGETVRLVDLLGEGLKRSMDKLKEKERDKVLTEEELTAAQTSIAYGCIKSADLSHNRLNDYIFSFDKMLDDRGNTAAYLLYAFTRIRSIARLANVDEEMLQKAARETKIVLDHEKEWKLGRCILRFPEILQKMLDDLFLHTLCDYIYELATTFTEFYDSCYCVEKDRQTGKVLKVNMWRMLLCEAVAAVMAKGFDILGIKPVQRM,seq_bdce47f3bf1aac1b,nadh +fold5_WT_idx002422,test,N[C@@H](COP(=O)(O)O)C(=O)O,MALADISGYLDVLDSVRGFSYLENAREVLRSGEARCLGNPRSEPEYVKALYVIGASRIPVGDGCSHTLEELGVFDISVPGEMVFPSPLDFFERGKPTPLVRSRLQLPNGVRVWLKLEWYNPFSLSVKDRPAVEIISRLSRRVEKGSLVADATSSNFGVALSAVARLYGYRARVYLPGAAEEFGKLLPRLLGAQVIVDPEAPSTVHLLPRVMKDSKNEGFVHVNQFYNDANFEAHMRGTAREIFVQSRRGGLALRGVAGSLGTSGHMSAAAFYLQSVDPSIRAVLVQPAQGDSIPGIRRVETGMLWINMLDISYTLAEVTLEEAMEAVVEVARSDGLVIGPSGGAAVKALAKKAAEGDLEPGDYVVVVPDTGFKYLSLVQNALEGAGDSV,seq_2e215b18ba5b4a39,"2,3-dihydroxy-3-methylbutanoate" +fold5_MD_idx002423,test,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MTKPIVFSGAQPSGELTIGNYMGALRQWVNMQDDYHCIYCIVDQHAITVRQDAQKLRKATLDTLALYLACGIDPEKSTIFVQSHVPEHAQFGWALNCYTYFGELSRMTQFKDKSARYAENINAGLFDYPVLMAADILLYQTNLVPVGEDQKQHLELSRDIAQRFNALYGEIFKVPEPFIPKSGARVMSLLEPTKKMSKSDDNRNNVIGLLEDPKSVVKKIKRAVTDSDEPPVVRYDVQNKAGVSNLLDILSAVTGQSIPELEKQFEGKMYGHLKGEVADAVSGMLTELQERYHRFRNDEAFLQQVMKDGAEKASAHASRTLKAVYEAIGFVAKP,seq_1cf12725a804d6e8,2-acetolactate +fold5_MD_idx002426,test,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MTKPIVFSGAQPSGELTIGNYMGALRQWVNMQDDYHCIYCIVDQHAITVRQDAQKLRKATLDTLALYLACGIDPEKSTIFVQSHVPEHAQLGWALNCYTYFGELSRMTQFKDKSARYAENINAGLFDYSVLMAADILLYQTNLVPVGEDQKQHLELSRDIAQRFNALYGEIFKVPEPFIPKSGARVMSLLEPTKKMSKSDDNRNNVIGLLEDPKSVVKKIKRAVTDSDEPPVVRYDVQNKAGVSNLLDILSAVTGQSIPELEKQFEGKMYGHLKGEVADAVSGMLTELQERYHRFRNDEAFLQQVMKDGAEKASAHASRTLKAVYEAIGFVAKP,seq_922693850f4d4f04,nadp+ +fold5_WT_idx002429,test,S,MSKIYEDNSLTIGHTPLVRLNRIGNGRILAKVESRNPSFSVKCRIGANMIWDAEKRGVLKPGVELVEPTSGNTGIALAYVAAARGYKLTLTMPETMSIERRKLLKALGANLVLTEGAKGMKGAIQKAEEIVASDPQKYLLLQQFSNPANPEIHEKTTGPEIWEDTDGQVDVFISGVGTGGTLTGVTRYIKGTKGKTDLITVAVEPTDSPVIAQALAGEEIKPGPHKIQGIGAGFIPGNLDLKLIDKVVGITNEEAISTARRLMEEEGILAGISSGAAVAAALKLQEDESFTNKNIVVILPSSGERYLSTALFADLFTEKELQQ,seq_14ff0d40e7497e3d,homoisocitrate +fold5_WT_idx002437,test,CC(=O)OC[C@H](N)C(=O)O,MASLVNNAYAALRTSKLELREVKNLANFRVGPPSSLSCNNFKKVSSSPITCKAVSLSPPSTIEGLNIAEDVSQLIGKTPMVYLNNVSKGSVANIAAKLESMEPCCSVKDRIGYSMIDDAEQKGVITPGKTTLVEPTSGNTGIGLAFIAAARGYKITLTMPASMSMERRVILKAFGAELVLTDPAKGMKGAVEKAEEILKKTPDSYMLQQFDNPANPKIHYETTGPEIWEDTKGKVDIFVAGIGTGGTISGVGRYLKERNPGVQVIGIEPTESNILSGGKPGPHKIQGLGAGFVPSNLDLGVMDEVIEVSSEEAVEMAKQLAMKEGLLVGISSGAAAAAAVRIGKRPENAGKLIAVVFPSFGERYLSSILFQSIREECENMKPE,seq_11084fd92142ffc7,nad+ +fold5_MD_idx002437,test,O=P([O-])([O-])OP(=O)([O-])[O-],MEKTYNPQDIEQPLYEHWEKQGYFKPNGDESQESFCIMIPPPNVTGSLHMGHAFQQTIMDTMIRYQRMQGKNTLWQVGTDHAGIATQMVVERKIAAEEGKTRHDYGREAFIDKIWEWKAESGGTITRQMRRLGNSVDWERERFTMDEGLSNAVKEVFVRLYKEDLIYRGKRLVNWDPKLRTAISDLEVENRESKGSMWHIRYPLADGAKTADGKDYLVVATTRPETLLGDTGVAVNPEDPRYKDLIGKYVILPLVNRRIPIVGDEHADMEKGTGCVAITPAHDFNDYEVGKRHALPMINILTFDGDIRESAQVFDTKGNESDVYSSEIPAEFQKLERFAARKAVVAAVDALGLLEEIKPHDLTVPYGDRGGVVIEPMLTDQWYVRADVLAKPAVEAVENGDIQFVPKQYENMYFSWMRDIQDWCISRQLWWGHRIPAWYDEAGNVYVGRNEDEVRKENNLGADVVLRQDEDVLDTWFSSALWTFSTLGWPENTDALRQFHPTSVMVSGFDIIFFWIARMIMMTMHFIKDENGKPQVPFHTVYMTGLIRDDEGQKMSKSKGNVIDPLDMVDGISLPELLEKRTGNMMQPQLADKIRKRTEKQFPNGIEPHGTDALRFTLAALASTGRDINWDMKRLEGYRNFCNKLWNASRFVLMNTEGQDCGFNGGEMTLSLADRWILAEFNQTIKAYREALDSFRFDIAAGILYEFTWNQFCDWYLELTKPVMNGGTEAELRGTRHTLVTVLEGLLRLAHPIIPFITETIWQRVKVLCGITADTIMLQPFPQYDASQVDEAALADTEWLKQAIVAVRNIRAEMNIAPGKPLELLLRGCSADAERRVNENRGFLQTLARLESITVLPADDKGPVSVTKIIDGAELLIPMAGLINKEDELARLAKEVAKIEGEISRIENKLANEGFVARAPEAVIAKEREKLEGYAEAKAKLIEQQAVIAAL,seq_5ff413b16299a58a,nad+ +fold5_WT_idx002438,test,CC(=O)OC[C@H](N)C(=O)O,MSTLEQTIGNTPLVKLQRMGPDNGSEVWLKLEGNNPAGSVKDRAALSMIVEAEKRGEIKPGDVLIEATSGNTGIALAMIAALKGYRMKLLMPDNMSQERRAAMRAYGAELILVTKEQGMEGARDLALEMANRGEGKLLDQFNNPDNPYAHYTTTGPEIWQQTGGRITHFVSSMGTTGTITGVSRFMREQSKPVTIVGLQPEEGSSIPGIRRWPTEYLPGIFNASLVDEVLDIHQRDAENTMRELAVREGIFCGVSSGGAVAGALRVAKANPDAVVVAIICDRGDRYLSTGVFGEEHFSQGAGI,seq_33a1cfff0379bbe4,nad+ +fold5_MD_idx002446,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSQTHKHAIPANIADRCLINPEQYETKYKQSINDPDTFWGEQGKILDWITPYQKVKNTSFAPGNVSIKWYEDGTLNLAANCLDRHLQENGDRTAIIWEGDDTSQSKHISYRELHRDVCRFANTLLDLGIKKGDVVAIYMPMVPEAAVAMLACARIGAVHSVIFGGFSPEAVAGRIIDSSSRLVITADEGVRAGRSIPLKKNVDDALKNPNVTSVEHVIVLKRTGSDIDWQEGRDLWWRDLIEKASPEHQPEAMNAEDPLFILYTSGSTGKPKGVLHTTGGYLVYAATTFKYVFDYHPGDIYWCTADVGWVTGHSYLLYGPLACGATTLMFEGVPNWPTPARMCQVVDKHQVNILYTAPTAIRALMAEGDKAIEGTDRSSLRILGSVGEPINPEAWEWYWKKIGKEKCPVVDTWWQTETGGFMITPLPGAIELKAGSATRPFFGVQPALVDNEGHPQEGATEGNLVITDSWPGQARTLFGDHERFEQTYFSTFKNMYFSGDGARRDEDGYYWITGRVDDVLNVSGHRLGTAEIESALVAHPKIAEAAVVGIPHAIKGQAIYAYVTLNHGEEPSPELYAEVRNWVEKEIGPLATPDVLHWTDSLPKTRSGKIMRRILRKIAAGDTSNLGDTSTLADPGVVEKLLEEKQAIAMPS,seq_473d42a4e67601a1,nad+ +fold5_MD_idx002449,test,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS,MSQTHKHAIPANIADRCLINPEQYETKYKQSINDPDTFWGEQGKILDWITPYQKVKNTSFAPGNVSIKWYEDGTLNLAANCLDRHLQENGDRTAIIWEGDDTSQSKHISYRELHRDVCRFANTLLDLGIKKGDVVAIYMPMVPEAAVAMLACARIGAVHSVIFGGFSPEAVAGRIIDSSSRLVITADEGVRAGRSIPLKKNVDDALKNPNVTSVEHVIVLKRTGSDIDWQEGRDLWWRDLIEKASPEHQPEAMNAEDPLFILYTSGSTGKPKGVLHTTGGYLVYAATTFKYVFDYHPGDIYWCTADVGWVTGHSYLLYGPLACGATTLMFEGVPNWPTPARMCQVVDKHQVNILYTAPTAIRALMAEGDKAIEGTDRSSLRILGSVGEPINPEAWEWYWKKIGKEKCPVVDTWWQTETGGFMITPLPGAIELKAGSATRPFFGVQPALVDNEGHPQEGATEGNLVITDSWPGQARTLFGDHERFEQTYFSTFKNMYFSGDGARRDEDGYYWITGRVPDVLNVSGHRLGTAEIESALVAHPKIAEAAVVGIPHAIKGQAIYAYVTLNHGEEPSPELYAEVRNWVRKEIGPLATPDVLHWTDSLPKTRSGKIMRRILRKIAAGDTSNLGDTSTLADPGVVEKLLEEKQAIAMPS,seq_c8e499c750ef3318,nad+ +fold5_WT_idx002457,test,C=C(OP(=O)(O)O)C(=O)O,MNYQNDDLRIKEIKELLPPVALLEKFPATENAANTVAHARKAIHKILKGNDDRLLVVIGPCSIHDPVAAKEYATRLLALREELKDELEIVMRVYFEKPRTTVGWKGLINDPHMDNSFQINDGLRIARKLLLDINDSGLPAAGEFLDMITPQYLADLMSWGAIGARTTESQVHRELASGLSCPVGFKNGTDGTIKVAIDAINAAGAPHCFLSVTKWGHSAIVNTSGNGDCHIILRGGKEPNYSAKHVAEVKEGLNKAGLPAQVMIDFSHANSSKQFKKQMDVCADVCQQIAGGEKAIIGVMVESHLVEGNQSLESGEPLAYGKSITDACIGWEDTDALLRQLANAVKARRG,seq_9703a13d6de56595,nadph +fold5_MD_idx002473,test,N=C(O)CC[C@H](N)C(=O)O,MSTKYIFVTGGGTSSMGKGIVAASLGRLLKNRGLKVTVQKFDPYLNIDPGTMSPYQHGEVFVTDDGAETDLDLGHYERFIDINLNKYSNVTSGKVYSEILRKERKGEYLGATVQMVPHVTNMLKEKIKRAATTTDADIIITEVGGTVGDMESLPFIEALRQMKAEVGADNVMYIHTVPILHLRAAGELKTKIAQNATKTLREYGIQANMLVLRSEVPITTEMRDKIAMFCDVAPEAVIQSLDVEHLYQIPLNLQAQNMDQIVCDHLKLDAPKADMTEWSAMVDHVMNLKKKVKIALVGKYVELPDAYISVTEALKHAGYSSDAEVDINWVNANDVTDENVAELVGDAAGIIVPGGFGHMGTEGKIAAIKYARENDVPMLGICLGMQLTAVEFARNVLGLEGAHSFELDPETKYPVIDIMRDQVDVEDMGGTLRLGLYPAKLKNGSRAKAAYNDAEVVQRRHRHRYEFNNKFREDFEKAGFVFSGVSPDNRLVEIVELSDKKFFVACQYHPELQSRPNRPEELYTEFIRVAVENSK,seq_2a313fbbfbc66c10,ammonium sulfate +fold5_WT_idx002475,test,NCCCN(CCCN)CCCN,MDYGMYFFEHVTPYETLVRRMERVIASGKTPFQDYFLFESKGFGKVLILDKDVQSTERDEYIYHETLVHPAMLTHPEPKRVLIVGGGEGATLREVLKHPTVEKAVMVDIDGELVEVAKRHMPEWHQGAFDDPRAVLVIDDARAYLERTEERYDVVIIDLTDPVGEDNPARLLYTVEFYRLVKAHLNPGGVMGMQAGMILLTHHRVHPVVHRTVREAFRYVRSYKNHIPGFFLNFGFLLASDAFDPAAFSEGVIEARIRERNLALRHLTAPYLEAMFVLPKDLLEALEKETMVSTDQNPFYVTPEGEARQAPYKG,seq_9a0ba02eae1f7f07,ammonium sulfate +fold5_WT_idx002476,test,CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O,MTGLYELVWRVLHALLCLHRTLTSWLRVRFGTWNWIWRRCCRAASAAVLAPLGFTLRKPPAVGRNRRHHRHPRGGSCLAAAHHRMRWRADGRSLEKLPVHMGLVITEVEQEPSFSDIASLVVWCMAVGISYISVYDHQGIFKRNNSRLMDEILKQQQELLGLDCSKYSPEFANSNDKDDQVLNCHLAVKVLSPEDGKADIVRAAQDFCQLVAQKQKRPTDLDVDTLASLLSSNGCPDPDLVLKFGPVDSTLGFLPWHIRLTEIVSLPSHLNISYEDFFSALRQYAACEQRLGK,seq_86d05b5f3c88d9b2,ammonium sulfate +fold5_MD_idx002482,test,CC(C)C=O,MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPLQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNNSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP,seq_5cb1c948159a9237,phenazine ethosulfate +fold5_MD_idx002485,test,O=Cc1ccccc1,MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPLQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNYSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP,seq_66a8a56b363ce9e6,methanol +fold5_WT_idx002487,test,NCCCC(=O)O,MSNNEFHQRRLSATPRGVGVMCNFFAQSAENATLKDVEGNEYIDFAAGIAVLNTGHRHPDLVAAVEQQLQQFTHTAYQIVPYESYVTLAEKINALAPVSGQAKTAFFTTGAEAVENAVKIARAHTGRPGVIAFSGGFHGRTYMTMALTGKVAPYKIGFGPFPGSVYHVPYPSDLHGISTQDSLDAIERLFKSDIEAKQVAAIIFEPVQGEGGFNVAPKELVAAIRRLCDEHGIVMIADEVQSGFARTGKLFAMDHYADKPDLMTMAKSLAGGMPLSGVVGNANIMDAPAPGGLGGTYAGNPLAVAAAHAVLNIIDKESLCERANQLGQRLKNTLIDAKESVPAIAAVRGLGSMIAVEFNDPQTGEPSAAIAQKIQQRALAQGLLLLTCGAYGNVIRFLYPLTIPDAQFDAAMKILQDALSD,seq_b71155ef848932e3,methanol +fold5_WT_idx002495,test,CC(=O)C(=O)[O-],MIRASKRALSVEYAIRDVVLPARELEKKGIKVIRLNIGDPVKFDFQPPEHMKEAYCKAIKEGHNYYGDSEGLPELRKAIVEREKRKNGVDITPDDVRVTAAVTEALQLIFGALLDPGDEILVPGPSYPPYTGLVKFYGGKPVEYRTIEEEDWQPDIDDIRKKITDRTKAIAVINPNNPTGALYDKKTLEEILNIAGEYEIPVISDEIYDLMTYEGEHISPGSLTKDVPVIVMNGLSKVYFATGWRLGYMYFVDPENKLSEVREAIDRLARIRLCPNTPAQFAAIAGLTGPMDYLKEYMKKLKERRDYIYKRLNEIPGISTTKPQGAFYIFPKIEVGPWKNDKEFVLDVLHNAHVLFVHGSGFGEYGAGHFRAVFLPPIEILEEAMDRFEKFMKERLKE,seq_87e4f9a23ad4684e,d-glucose +fold5_MD_idx002497,test,O=C/C=C/c1ccccc1,MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPLQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNYSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP,seq_66a8a56b363ce9e6,l-sorbose +fold5_WT_idx002497,test,CC(=O)C(=O)[O-],MSSTHQLVSSMISSSSSTFLAPSNFNLRTRNACLPMAKRVNTCKCVATPQEKIEYKTKVSRNSNMSKLQAGYLFPEIARRRSAHLLKYPDAQVISLGIGDTTEPIPEVITSAMAKKAHELSTIEGYSGYGAEQGAKPLRAAIAKTFYGGLGIGDDDVFVSDGAKCDISRLQVMFGSNVTIAVQDPSYPAYVDSSVIMGQTGQFNTDVQKYGNIEYMRCTPENGFFPDLSTVGRTDIIFFCSPNNPTGAAATREQLTQLVEFAKKNGSIIVYDSAYAMYMSDDNPRSIFEIPGAEEVAMETASFSKYAGFTGVRLGWTVIPKKLLYSDGFPVAKDFNRIICTCFNGASNISQAGALACLTPEGLEAMHKVIGFYKENTNIIIDTFTSLGYDVYGGKNAPYVWVHFPNQSSWDVFAEILEKTHVVTTPGSGFGPGGEGFVRVSAFGHRENILEACRRFKQLYK,seq_1963356cec59b2b2,l-sorbose +fold5_MD_idx002501,test,CCCO,MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPLQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNYSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP,seq_66a8a56b363ce9e6,d-allose +fold5_MD_idx002508,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MKAAVVEQFKEPLKIKEVEKPTISAGEVLVRIKACGVCHTDLHAAHGDWPVKPKLPLIPGHEGVGIVEEVGPGVTHLKVGDRVGIPWLYSACGHCDYCLSGQETLCEHQKNAGYSVDGGYAEYCRAAADYVVKIPDNLSFEEAAPIFCAGVTTYKALKVTGAKPGEWVAIYGIGGLGHVAVQYAKAMGLNVVAVDIGDEKLELAKELGADLVVNPLKEDAAKFMKEKVGGVHAAVVTAVSKPAFQSAYNSIRRGGACVLVGLPPEEMPIPIFDTVLNGIKIIGSIVGTRKDLQEALQFAAEGKVKTIIEVQPLEKINEVFDRMLKGQINGRVVLTLEDK,seq_e0aa4ce4a248d687,"1,4-benzoquinone" +fold5_WT_idx002509,test,N[C@@H](CCCC(=O)O)C(=O)O,MKPLSWSEAFGKGAGRIQASTIRELLKLTQRPGILSFAGGLPAPELFPKEEAAEAAARILREKGEVALQYSPTEGYAPLRAFVAEWIGVRPEEVLITTGSQQALDLVGKVFLDEGSPVLLEAPSYMGAIQAFRLQGPRFLTVPAGEEGPDLDALEEVLKRERPRFLYLIPSFQNPTGGLTPLPARKRLLQMVMERGLVVVEDDAYRELYFGEARLPSLFELAREAGYPGVIYLGSFSKVLSPGLRVAFAVAHPEALQKLVQAKQGADLHTPMLNQMLVHELLKEGFSERLERVRRVYREKAQAMLHALDREVPKEVRYTRPKGGMFVWMELPKGLSAEGLFRRALEENVAFVPGGPFFANGGGENTLRLSYATLDREGIAEGVRRLGRALKGLLALV,seq_3aea49815c4afc71,"methyl-1,4-benzoquinone" +fold5_WT_idx002511,test,Cc1ncc(COP(=O)(O)O)c(C=O)c1O,MKPLSWSEAFGKGAGRIQASTIRELLKLTQRPGILSFAGGLPAPELFPKEEAAEAAARILREKGEVALQYSPTEGYAPLRAFVAEWIGVRPEEVLITTGSQQALDLVGKVFLDEGSPVLLEAPSYMGAIQAFRLQGPRFLTVPAGEEGPDLDALEEVLKRERPRFLYLIPSFQNPTGGLTPLPARKRLLQMVMERGLVVVEDDAYRELYFGEARLPSLFELAREAGYPGVIYLGSFSKVLSPGLRVAFAVAHPEALQKLVQAKQGADLHTPMLNQMLVHELLKEGFSERLERVRRVYREKAQAMLHALDREVPKEVRYTRPKGGMFVWMELPKGLSAEGLFRRALEENVAFVPGGPFFANGGGENTLRLSYATLDREGIAEGVRRLGRALKGLLALV,seq_3aea49815c4afc71,glycolate +fold5_MD_idx002515,test,O=Cc1ccccc1,MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPWQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNYSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP,seq_331c085ee1217c1c,glycolate +fold5_WT_idx002516,test,CC(=O)C(=O)[O-],MHVATSVIEDQPLRATPAEGETLYEFSQSPLLERQSRQESNARSYPRRIPLALKKARGLLVEDVEGRTFIDCLAGAGTLALGHNHPVVIEAIRQVLADELPLHTLDLTTPVKDQFVQDLFGLLPPALAAEAKIQFCGPTGTDAVEAALKLVRTATGRSTILSFQGGYHGMSQGALGLMGNLGPKKPLGAVLSTGVQFLPYPYDYRCPFGLGGEAGVKANLHYLENLLNDPEGGVQLPAAVIVEVVQGEGGVVPADLDWLRGLRRITEQAGVALIVDEIQSGFARTGRMFAFEHAGIVPDVVVLSKAIGGSLPLAVVVYREWLDKWQPGAHAGTFRGNQMAMAAGSAVMRYLKEHDLAAHAAAMGERLAEHLRILQRDYPQLGDIRGRGLMLGVEIVDPQGEADALGHPPTDGALASRVQRECLRRGLILELGGRHGSVVRFLPPLIIGAEQIDEVARRFARALGAALAG,seq_db5c443c7ce4bbec,glycolate +fold5_MD_idx002520,test,CC(=O)C(C)=O,MELFLAGRRVLVTGAGKGIGRGTVQALHATGARVVAVSRTQADLDSLVRECPGIEPVCVDLGDWEATERALGSVGPVDLLVNNAAVALLQPFLEVTKEAFDRSFEVDLRAVIQVSQIVARGLIARGVPGAIVNVSSQCSQRAVTNHSVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTSMGQATWSDPHKAKTMLNRIPLGKFAEVEHVVNAILFLLSDRSGMTTGSTLPVEGGFWAC,seq_bcce258d5024e4db,glyoxylate +fold5_WT_idx002521,test,C[S+](CCC(=O)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MTTDDLAFDQRHIWHPYTSMTSPLPVYPVVSAEGCELILSDGRRLVDGMSSWWAAIHGYNHPQLNAAMKSQIDAMSHVMFGGITHAPAIELCRKLVAMTPQPLECVFLADSGSVAVEVAMKMALQYWQAKGEARQRFLTFRNGYHGDTFGAMSVCDPDNSMHSLWKGYLPENLFAPAPQSRMDGEWDERDMVGFARLMAAHRHEIAAVIIEPIVQGAGGMRMYHPEWLKRIRKICDREGILLIADEIATGFGRTGKLFACEHAEIAPDILCLGKALTGGTMTLSATLTTREVAETISNGEAGCFMHGPTFMGNPLACAAANASLAILESGDWQQQVADIEVQLREQLAPARDAEMVADVRVLGAIGVVETTHPVNMAALQKFFVEQGVWIRPFGKLIYLMPPYIILPQQLQRLTAAVNRAVQDETFFCQ,seq_2f644340979628b2,glyoxylate +fold5_MD_idx002540,test,C[C@@H](O)[C@H](N)C(=O)O,MILVTGSSGQIGTELVPYLAEKYGKKNVIASDIVQRDTGGIKFITLDVSNRDEIDRAVEKYSIDAIFHLAGILSAKGEKDPALAYKVNMNGTYNILEAAKQHRVEKVVIPSTAGVFGPETPKNKVPSITITRPRTMYGVTKIAAELLGQYYYEKFGLDVRSLRYPGIISYKAEPTAGTTDYAVEIFYYAVKREKYKCYLAPNRALPMMYMPDALKALVDLYEADRDKLVLRNGYNVTAYTFTPSELYSKIKERIPEFEIEYKEDFRDKIAATWPESLDSSEASNEWGFSIEYDLDRTIDDMIDHISEKLGIEGKHAL,seq_dbd3ddca607e0bf9,beta-d-glucose +fold5_WT_idx002540,test,N[C@@H](CCC(=O)O)C(=O)O,MSSTHQLVSSMISSSSSTFLAPSNFNLRTRNACLPMAKRVNTCKCVATPQEKIEYKTKVSRNSNMSKLQAGYLFPEIARRRSAHLLKYPDAQVISLGIGDTTEPIPEVITSAMAKKAHELSTIEGYSGYGAEQGAKPLRAAIAKTFYGGLGIGDDDVFVSDGAKCDISRLQVMFGSNVTIAVQDPSYPAYVDSSVIMGQTGQFNTDVQKYGNIEYMRCTPENGFFPDLSTVGRTDIIFFCSPNNPTGAAATREQLTQLVEFAKKNGSIIVYDSAYAMYMSDDNPRSIFEIPGAEEVAMETASFSKYAGFTGVRLGWTVIPKKLLYSDGFPVAKDFNRIICTCFNGASNISQAGALACLTPEGLEAMHKVIGFYKENTNIIIDTFTSLGYDVYGGKNAPYVWVHFPNQSSWDVFAEILEKTHVVTTPGSGFGPGGEGFVRVSAFGHRENILEACRRFKQLYK,seq_1963356cec59b2b2,beta-d-glucose +fold5_WT_idx002545,test,N=C(O)CC[C@H](N)C(=O)O,MKTLSPAVITLLWRQDAAEFYFSRLSHLPWAMLLHSGYADHPYSRFDIVVAEPICTLTTFGKETVVSESEKRTTTTDDPLQVLQQVLDRADIRPTHNEDLPFQGGALGLFGYDLGRRFESLPEIAEQDIVLPDMAVGIYDWALIVDHQRHTVSLLSHNDVNARRAWLESQQFSPQEDFTLTSDWQSNMTREQYGEKFRQVQEYLHSGDCYQVNLAQRFHATYSGDEWQAFLQLNQANRAPFSAFLRLEQGAILSLSPERFILCDNSEIQTRPIKGTLPRLPDPQEDSKQAVKLANSAKDRAENLMIVDLMRNDIGRVAVAGSVKVPELFVVEPFPAVHHLVSTITAQLPEQLHASDLLRAAFPGGSITGAPKVRAMEIIDELEPQRRNAWCGSIGYLSFCGNMDTSITIRTLTAINGQIFCSAGGGIVADSQEEAEYQETFDKVNRILKQLEK,seq_58e95f7a1ef5230f,beta-d-glucose +fold5_WT_idx002546,test,C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O,MAQRRPAGKKIPFQKDSFLQQFEKLAQSRKHHVLLESARGGRYSIAGLDPIATVKGKDGITTIKHGDEMLFKEGDPLRAFHSWFKTLETETNHEFPDFQGGAIGFLSYDYARYIENFKMLSLDDLETPDIYFLVFDDIAVYDHQEESLWLITHVNGSDQETADVKLSELEQMWLTELPAVTSREMKPETAGSFAAPFTEDGFSQAVEKIKQYIASGDVFQVNLSIRQSQSLSVHPYQIYKTLREVNPSPYMAYLETPDFQIICGSPELLVSKKGKLLETRPIAGTRSRGKTNEEDEALANELIHNEKERAEHVMLVDLERNDLGRVSRYGSVRVNEFMAIEKYSHVMHIVSNVQGELQDGYDAVDIIHAVFPGGTITGAPKVRTMEIIEELEPTRRGLYTGSIGWFGYNHDLQFNIVIRTIYATGGQAFMQSGAGVVIDSVPKHEYKESFKKAFAMQRALELSEEETKIR,seq_09ae9adeeeddd72f,beta-d-glucose +fold5_MD_idx002547,test,C[C@@H](O)[C@H](N)C(=O)O,MILVTGALGQIGTELVLALQEKYGNDKIIASDLKEPENYHCKFEKCDIRDIETYERINNENKIEIVYHLAAILSAAGEKNPELCHDVNYNGLENVLKTAKKYNQKLFCPSSIAVFGPDVPKEMTPQNVELNPKTVYGITKVKGEELCDTYFKEHGIDVRGIRYPGLISWKHKPSGGATDYAVEMYFDAVESGKYECFVNRNTRLPMMFMDDAIRATLELMDAPLDSLNYHSNYNLSSMSFSAEELEKEISAHVDFNCLYKPDYRQDIADTWPISINDDDARKDWGWEPKFDISKMTEEMITNLRRLNE,seq_d82ccb02857a7d37,beta-d-glucose +fold5_WT_idx002551,test,N[C@H](COP(=O)(O)O)Cc1cnc[nH]1,MNPLDLIAKRAYPYETEKRDKTYLALNENPFPFPEDLVDEVFRRLNSDALRIYYDSPDEELIEKILSYLDTDFLSKNNVSVGNGADEIIYVMMLMFDRSVFFPPTYSCYRIFAKAVGAKFLEVPLTKDLRIPEVNVGEGDVVFIPNPNNPTGHVFEREEIERILKTGAFVALDEAYYEFHGESYVDFLKKYENLAVIRTFSKAFSLAAQRVGYVVASEKFIDAYNRVRLPFNVSYVSQMFAKVALDHREIFEERTKFIVEERERMKSALREMGYRITDSRGNFVFVFMEKEEKERLLEHLRTKNVAVRSFREGVRITIGKREENDMILRELEVFK,seq_246b52bd51f9eb35,2-deoxy-d-glucose +fold5_MD_idx002552,test,C[N+](C)(C)CC(O)CC(=O)[O-],MSFITKAACVGGGVIGGAWVARFALAGIDVKIFDPHPEAERIIGEVMANAERAYAMLTMAPLPPKGKLTFCKSIEEAVEGADWIQESVPERLELKRGVITKIDAAARPDALIGSSTSGLLPSDLQSEMHHPERMFVAHPCNPVYLLPLVELVGGKKTSKATIERAMQGVEQIGMKGVVIAKEIEAFVGDRLLEALWREALWLIQDDICHTETLDNVMRYSFGMRWAQMGLFETYRIAGGEAGMRHFLAQFGPCLKWPWTKFTDVVDLDDALVEKIGAQSDAQAAGRSIRELERIRDENLVGIMHALKSGNGGEGWGAGKLLADFEAKLWANARKPEADLGDVKPLRILDTKVSAAWVDYNGHMTEHRYLQVFGDTSDGVLRLIGVDLDYVRDGHSYYTVETHIRNLGDEASGEALYSTCQILSSDEKRLHIFSTIYNAATNEAVATAEQMMLHVDSKAGKAVAAPEAVLSKLRAITEAHAQLQTPDGAGRFVGQKRA,seq_58ef7043995f8df6,d-mannose +fold5_WT_idx002564,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MQEIIDQFAIDKEKMEIIVSKLLEEMENGLQDKPSTLQMLPTYAPIPTGKEVGTFMGIDVGGTNLRVLLLEIPEPGVRGELKSVECIMPKTSTTVDQFFGFIAQKIKEFVENNNLKEKEIKAGLTFSFAVEQIAIDKGIQQSWSKGWDVKESIGKDIVEIFHNQLAKINVNNIRIVAFINDTVGTFANLAYDDASCGMGLIFGTGTNGCYIEKTSNFAASKLKSVYKEDYMIVNTEWGGLQFPELGLNRFDDMINDVSVNKDQQRYEKMISGIYMGWLARLAIRELIEKKVIFERYADAEVFSNSPDDTQFNDKKKYSSRHTEIVEDTSPELSRVDTILKSLGVNDSTLEERKILKAITEAVVKRAAYLSAAATVALYRKMVPYMKERTTAGIDGTVYEKSVPFKRFYLEAIRLLQPKENFTCQLSKDGSGLGAVIVAAAVACKH,seq_17b8795fa58882a8,"2,4-hexadien-1-ol" +fold5_WT_idx002569,test,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MIASHLLAYFFTELNHDQVQKVDQYLYHMRLSDETLLEISKRFRKEMEKGLGATTHPTAAVKMLPTFVRSTPDGTEHGEFLALDLGGTNFRVLWVKVTDNGLQKVEMENQIYAIPEDIMRGSGTQLFDHIAECLANFMDKLQIKDKKLPLGFTFSFPCHQTKLDESFLVSWTKGFKSSGVEGRDVVALIRKAIQRRGDFDIDIVAVVNDTVGTMMTCGYDDHNCEIGLIVGTGSNACYMEEMRHIDMVEGDEGRMCINMEWGAFGDDGSLNDIRTEFDQEIDMGSLNPGKQLFEKMISGMYMGELVRLILVKMAKEELLFGGKLSPELLNTGRFETKDISDIEGEKDGIRKAREVLMRLGLDPTQEDCVATHRICQIVSTRSASLCAATLAAVLQRIKENKGEERLRSTIGVDGSVYKKHPHFAKRLHKTVRRLVPGCDVRFLRSEDGSGKGAAMVTAVAYRLADQHRARQKTLEHLQLSHDQLLEVKRRMKVEMERGLSKETHASAPVKMLPTYVCATPDGTEKGDFLALDLGGTNFRVLLVRVRNGKWGGVEMHNKIYAIPQEVMHGTGDELFDHIVQCIADFLEYMGMKGVSLPLGFTFSFPCQQNSLDESILLKWTKGFKASGCEGEDVVTLLKEAIHRREEFDLDVVAVVNDTVGTMMTCGFEDPHCEVGLIVGTGSNACYMEEMRNVELVEGEEGRMCVNMEWGAFGDNGCLDDFRTEFDVAVDELSLNPGKQRFEKMISGMYLGEIVRNILIDFTKRGLLFRGRISERLKTRGIFETKFLSQIESDCLALLQVRAILQHLGLESTCDDSIIVKEVCTVVARRAAQLCGAGMAAVVDRIRENRGLDALKVTVGVDGTLYKLHPHFAKVMHETVKDLAPKCDVSFLQSEDGSGKGAALITAVACRIREAGQR,seq_f7dc3929b2a6b2a3,d-galactose +fold5_WT_idx002575,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MQSQDSCYGVAFRSIITNDEALFKKTIHFYHTLGFATVKDFNKFKHGENSLLSSGTSQDSLREVWLESFKLSEVDASGFRIPQQEATNKAQSQGALLKIRLVMSAPIDETFDTNETATITYFSTDLNKIVEKFPKQAEKLSDTLVFLKDPMGNNITFSGLANATDSAPTSKDAFLEATSEDEIISRASSDASDLLRQTLGSSQKKKKIAVMTSGGDSPGMNAAVRAVVRTGIHFGCDVFAVYEGYEGLLRGGKYLKKMAWEDVRGWLSEGGTLIGTARSMEFRKREGRRQAAGNLISQGIDALVVCGGDGSLTGADLFRHEWPSLVDELVAEGRFTKEEVAPYKNLSIVGLVGSIDNDMSGTDSTIGAYSALERICEMVDYIDATAKSHSRAFVVEVMGRHCGWLALMAGIATGADYIFIPERAVPHGKWQDELKEVCQRHRSKGRRNNTIIVAEGALDDQLNPVTANDVKDALIELGLDTKVTILGHVQRGGTAVAHDRWLATLQGVDAVKAVLEFTPETPSPLIGILENKIIRMPLVESVKLTKSVATAIENKDFDKAISLRDTEFIELYENFLSTTVKDDGSELLPVSDRLNIGIVHVGAPSAALNAATRAATLYCLSHGHKPYAIMNGFSGLIQTGEVKELSWIDVENWHNLGGSEIGTNRSVASEDLGTIAYYFQKNKLDGLIILGGFEGFRSLKQLRDGRTQHPIFNIPMCLIPATVSNNVPGTEYSLGVDTCLNALVNYTDDIKQSASATRRRVFVCEVQGGHSGYIASFTGLITGAVSVYTPEKKIDLASIREDITLLKENFRHDKGENRNGKLLVRNEQASSVYSTQLLADIISEASKGKFGVRTAIPGHVQQGGVPSSKDRVTASRFAVKCIKFIEQWNKKNEASPNTDAKVLRFKFDTHGEKVPTVEHEDDSAAVICVNGSHVSFKPIANLWENETNVELRKGFEVHWAEYNKIGDILSGRLKLRAEVAALAAENK,seq_9aaa9713c0af729d,d-galactose +fold5_MD_idx002577,test,O=C1C(=O)c2ccccc2-c2ccccc21,MEGGLGRAVCLLTGASRGFGRTLAPLLASLLSPGSVLVLSARNDEALRQLEAELGAERSGLRVVRVPADLGAEAGLQQLLGALRELPRPKGLQRLLLINNAGSLGDVSKGFVDLSDSTQVNNYWALNLTSMLCLTSSVLKAFPDSPGLNRTVVNISSLCALQPFKGWALYCAGKAARDMLFQVLALEEPNVRVLNYAPGPLDTDGQQLARETSVDPDMRKGLQELKAKGKLVDCKVSAQKLLSLLEKDEFKSGAHVDFYDK,seq_6a87257beb9fe374,d-galactose +fold5_WT_idx002578,test,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MKRIGVLTSGGDSPGMNAAIRSVVRKAIYHGVEVYGVYHGYAGLIAGNIKKLEVGDVGDIIHRGGTILYTARCPEFKTEEGQKKGIEQLKKHGIEGLVVIGGDGSYQGAKKLTEHGFPCVGVPGTIDNDIPGTDFTIGFDTALNTVIDAIDKIRDTATSHERTYVIEVMGRHAGDIALWSGLAGGAETILIPEADYDMNDVIARLKRGHERGKKHSIIIVAEGVGSGVDFGRQIQEATGFETRVTVLGHVQRGGSPTAFDRVLASRLGARAVELLLEGKGGRCVGIQNNQLVDHDIAEALANKHTIDQRMYALSKELSI,seq_329ddc4a79815720,d-galactose +fold5_WT_idx002585,test,N=c1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2[nH]1,MNTAPFIAIEGPIGAGKTTLATMLSQKFGFPMINEIVEDNPYLDKFYDNIKEWSFQLEMFFLCHRYKQLEDTSDHFLKKGQPVIADYHIYKNVIFAERTLSPHQLEKYKKIYHLLTDDLPKPNFIIYIKASLPTLLHRIEKRGRPFEKKIETSYLEQLISDYEVAIKQLQEADPELTVLTVDGDSKDFVLNKSDFERIAAHVKELIV,seq_6ba93f719110744f,d-galactose +fold5_MD_idx002590,test,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,MFNSDNLRLDGKCAIITGAGAGIGKEIAITFATAGASVVVSDINADAANHVVDEIQQLGGQAFACRCDITSEQELSALADFAISKLGKVDILVNNAGGGGPKPFDMPMADFRRAYELNVFSFFHLSQLVAPEMEKNGGGVILTITSMAAENKNINMTSYASSRAAASHLVRNMAFDLGEKNIRVNGIAPGAILTDALKSVITPEIEQKMLQHTPIRRLGQPQDIANAALFLCSPAASWVSGQILTVSGGGVQELN,seq_8236425890b81211,d-galactose +fold5_MD_idx002592,test,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,MFNSDNLRLDGKCAIITGAGAGIGKEIAITFATAGASVVVSDINADAANHVVDEIQQLGGQAFACRCDITSEQELSALADFAISKLGKVDILVNNAGGGGPKPFDMPMADFRRAYELNVFSFFHLSQLVAPEMEKNGGGVILTITAMAAENKNINMTSYASSKAAASHLVRNMAFDLGEKNIRVNGIAPGAILTDALKSVITPEIEQKMLQHTPIRRLGQPQDIANAALFLCSPAASWVSGQILTVSGGGVQELN,seq_016fe7899c47a48c,d-galactose +fold5_MD_idx002594,test,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,MKRLEGKVAIVTSSTRGIGRASAEALAKEGALVYLAARSEELANEVIADIKKQGGVAKFVYFNAREEETYTSMVEKVAEAEGRIDILVNNYGGTNVNLDKNLTAGDTDEFFRILKDNVQSVYLPAKAAIPHMEKVGGGSIVNISTIGSVVPDISRIAYCVSKSAINSLTQNIALQYARKNIRCNAVLPGLIGTRAALENMTDEFRDSFLGHVPLNRVGRPEDIANAVLYYASDDSGYVTGMIHEVAGGFALGTPLYSEYSPR,seq_54d830b48c214d08,d-galactose +fold5_MD_idx002595,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MKRLEGKVAIVTSSAAGIGRASAEALAKEGALVYLAARSEELANEVIADIKKQGGVAKFVYFNAREEETYTSMVEKVAEAEGRIDILVNNYGGTNVNLDKNLTAGDTDEFFRILKDNVQSVYLPAKAAIPHMEKVGGGSIVNISTIGSVVPDISRIAYCVSKSAINSLTQNIALQYARKNIRCNAVLPGLIGTAAALENMTDEFRDSFLGHVPLNRVGRPEDIANAVLYYASDDSGYVTGMIHEVAGGFALGTPQYSEYCPR,seq_2dd146752a92e093,d-galactose +fold5_WT_idx002601,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKIVIAPDSYKESLSASEVAQAIEKGFREIFPDAQYVSVPVADGGEGTVEAMIAATQGAERHAWVTGPLGEKVNASWGISGDGKTAFIEMAAASGLELVPAEKRDPLVTTSRGTGELILQALESGATNIIIGIGGSATNDGGAGMVQALGAKLCDANGNEIGFGGGSLNTLNDIDISGLDPRLKDCVIRVACDVTNPLVGDNGASRIFGPQKGASEAMIVELDNNLSHYAEVIKKALHVDVKDVPGAGAAGGMGAALMAFLGAELKSGIEIVTTALNLEEHIHDCTLVITGEGRIDSQSIHGKVPIGVANVAKKYHKPVIGIAGSLTDDVGVVHQHGIDAVFSVLTSIGTLDEAFRGAYDNICRASRNIAATLAIGMRNAG,seq_a8bf8dfde75f6eb6,d-galactose +fold5_MD_idx002614,test,N[C@@H](CCC(O)=N[C@@H](CSN=O)C(O)=NCC(=O)O)C(=O)O,MSSGIHVALVTGGNKGIGLAIVRDLCRLFSGDVVLTARDVTRGQAAVQQLQAEGLSPRFHQLDIDDLQSIRALRDFLRKEYGGLDVLVNNAGIAFKVADPTPFHIQAEVTMKTNFFGTRDVCTELLPLIKPQGRVVNVSSIMSVRALKSCSPELQQKFRSETITEEELVGLMNKFVEDTKKGVHQKEGWPSSAYGVTKIGVTVLSRIHARKLSEQRKGDKILLNACSPGWVRTDMAGPKATKSPEEGAETPVYLALLPPDAEGPHGQFVSEKRVEQW,seq_6be9e040d0c691ff,mandelate +fold5_WT_idx002627,test,Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)nc1O,MYETYHSGWIECITGSMFSGKSEELIRRLRRGIYAKQKVVVFKPAIDDRYHKEKVVSHNGNAIEAINISKASEIMTHDLTNVDVIGIDEVQFFDDEIVSIVEKLSADGHRVIVAGLDMDFRGEPFEPMPKLMAVSEQVTKLQAVCAVCGSSSSRTQRLINGKPAKIDDPIILVGANESYEPRCRAHHIVAPSDNNKEEL,seq_04d5873df6c4b320,catechol +fold5_WT_idx002631,test,N=c1nc(O)c2ncn(COC(CO)CO)c2[nH]1,MASYPCHQHASAFDQAARSRGHSNRRTALRPRRQQEATEVRLEQKMPTLLRVYIDGPHGMGKTTTTQLLVALGSRDDIVYVPEPMTYWQVLGASETIANIYTTQHRLDQGEISAGDAAVVMTSAQITMGMPYAVTDAVLAPHVGGEAGSSHAPPPALTLIFDRHPIAALLCYPAARYLMGSMTPQAVLAFVALIPPTLPGTNIVLGALPEDRHIDRLAKRQRPGERLDLAMLAAIRRVYGLLANTVRYLQGGGSWWEDWGQLSGTAVPPQGAEPQSNAGPRPHIGDTLFTLFRAPELLAPNGDLYNVFAWALDVLAKRLRPMHVFILDYDQSPAGCRDALLQLTSGMVQTHVTTPGSIPTICDLARTFAREMGEAN,seq_4d3ddca5007dc18b,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold5_WT_idx002636,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKFAVSSKGDQVSDTLKSKIQAYLLDFDMELDENEPEIVISVGGDGTLLYAFHRYSDRLDKTAFVGVHTGHLGFYADWVPHEIEKLVLAIAKTPYHTVEYPLLEVIVTYHENEREERYLALNECTIKSIEGSLVADVEIKGQLFETFRGDGLCLSTPSGSTAYNKALGGAIIHPSIRAIQLAEMASINNRVFRTVGSPLLLPSHHDCMIKPRNEVDFQVTIDHLTLLHKDVKSIRCQVASEKVRFARFRPFPFWKRVQDSFIGKGE,seq_34a701dcd37c57b7,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold5_WT_idx002638,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MNNHFKCIGIVGHPRHPTALTTHEMLYRWLCTKGYEVIVEQQIAHELQLKNVKTGTLAEIGQLADLAVVVGGDGNMLGAARTLARYDIKVIGINRGNLGFLTDLDPDNAQQQLADVLEGHYISEKRFLLEAQVCQQDCQKRISTAINEVVLHPGKVAHMIEFEVYIDEIFAFSQRSDGLIISTPTGSTAYSLSAGGPILTPSLDAITLVPMFPHTLSARPLVINSSSTIRLRFSHRRNDLEISCDSQIALPIQEGEDVLIRRCDYHLNLIHPKDYSYFNTLSTKLGWSKKLF,seq_3939a1dd105a0c8a,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold5_MD_idx002647,test,COc1cc(/C=C/C=O)ccc1O,MDMEQGCKTAHGWAARDASGHLSPYSFSARIQGDADVTIKVLFCGICHTDLHVIKNEWGNAMYPVVPGHEVVGVVTDVGHGVTKFKAGDTVGVGYFVDSCRTCESCSTGHENYCPDLVLTSNGVDHHHHGATTKGGFSDVLVVSQDFVVRVPESLPLDGAAPLLCAGVTVYSPMAQYALNEPGKHLGVVGLGGLGHMAVKFAKAFGMTVTVISSSPGKRDEALGRLGADAFLVSHDAAQMKAAAATLDGIIDTVSAGHQIVPLLALLKPMGQMVVVGAPSTPLELPAYAIITGGKRVAGNFVGSVADCQAMLDFAGEHGVTADIEVVQMDYVNTAIERLEKNDVRYRFVIDVAGSKMEETVA,seq_d75a8a474ffaaa92,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold5_MD_idx002648,test,COc1cc(/C=C/C=O)ccc1O,MDMEQGCKTAHGWAARDASGHLSPYSFSARIQGDADVTIKVLFCGICHTDLHVIKNEWGNAMYPVVPGHEVVGVVTDVGHGVTKFKAGDTVGVGYFVDSCRTCESCSTGHENYCPDLVWTSNGVDHHHHGATTKGGFSDVLVVSQDFVVRVPESLPLDGAAPLLCAGVTVYSPMAQYALNEPGKHLGVVGLGGLGHMAVKFAKAFGMTVTVISSSPGKRDEALGRLGADAFLVSHDAAQMKAAAATLDGIIDTVSAGHQIVPLLALLKPMGQMVVVGAPSTPLELPAYAIITGGKRVAGNFVGSVADCQAMLDFAGEHGVTADIEVVQMDYVNTAIERLEKNDVRYRFVIDVAGSKMEETVA,seq_0deea3655f99bef1,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold5_MD_idx002649,test,COc1cc(/C=C/C=O)cc(OC)c1O,MDMEQGCKTAHGWAARDASGHLSPYSFSARIQGDADVTIKVLFCGICHTDLHVIKNEWGNAMYPVVPGHEVVGVVTDVGHGVTKFKAGDTVGVGVFVDSCRTCESCSTGHENYCPDLVLTSNGVDHHHHGATTKGGFSDVLVVSQDFVVRVPESLPLDGAAPLLCAGVTVYSPMAQYALNEPGKHLGVVGLGGLGHMAVKFAKAFGMTVTVISSSPGKRDEALGRLGADAFLVSHDAAQMKAAAATLDGIIDTVSAGHQIVPLLALLKPMGQMVVVGAPSTPLELPAYAIITGGKRVAGNGVGSVADCQAMLDFAGEHGVTADIEVVQMDYVNTAIERLEKNDVRYRFVIDVAGSKMEETVA,seq_76fde48a90537c14,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold5_MD_idx002651,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSYRMFDYLVPNVNFFGPNAISVVGERCQLLGGKKALLVTGKGLRAIKDGAVDKTLHYLREAGIEVAIFDGVEPNPKDTNVRDGLAVFRREQCDIIVTVGGGSPHDCGKGIGIAATHEGDLYQYAGIETLTNPLPPIVAVNTTAGTASEVTRHCVLTNTETKVKFVIVSWRNLPSVSINDPLLMIGKPAALTAATGMDALTHAVEAYISKDANPVTDAAAMQAIRLIARNLRQAVALGSNLQAREYMAYASLLAGMAFNNANLGYVHAMAHQLGGLYDMPHGVANAVLLPHVARYNLIANPEKFADIAELMGENITGLSTLDAAEKAIAAITRLSMDIGIPQHLRDLGVKETDFPYMAEMALKDGNAFSNPRKGNEQEIAAIFRQAF,seq_3ed3de4be13e72f7,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold5_MD_idx002658,test,O=C([O-])[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O,MLNRLLVTGAAGGVGSAIRPHLGTLAHEVRLSDIVDLGAAEAHEEIVACDLADARAVHDLVKDCDGIIHLGGVSVERPWNDILQANILGAYNLYEAARKHGVKRVVFASSNHVTGFYPRTTRIDTEVPRRPDSLYGLSKCFGEDLASLYYHKFDIETACVRIGSCFPKPKDVRMIATWLSVDDFMRLMKRAFVAPKLGCTVVYGASANTESWWDNDKSAFLGWVPQDSSEIWREEIEQQAGEIDPNDPAVIYQGGKFVAAGHPDDAE,seq_6c82681c21481647,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold5_WT_idx002660,test,N[C@@H](CC=O)C(=O)O,MVKVYAPASSANMSVGFDVLGAAVTPVDGALLGDVVTVEAAETFSLNNLGRFADKLPSEPRENIVYQCWERFCQELGKQIPVAMTLEKNMPIGSGLGSSACSVVAALMAMNEHCGKPLNDTRLLALMGELEGRISGSIHYDNVAPCFLGGMQLMIEENDIISQQVPGFDEWLWVLAYPGIKVSTAEARAILPAQYRRQDCIAHGRHLAGFIHACYSRQPELAAKLMKDVIAEPYRERLLPGFRQARQAVAEIGAVASGISGSGPTLFALCDKPETAQRVADWLGKNYLQNQEGFVHICRLDTAGARVLEN,seq_a1c808315873263f,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold5_WT_idx002663,test,CCCCOC(=O)[C@@H](N)CCO,MVKVYAPASSANMSVGFDVLGAAVTPVDGALLGDVVTVEAAETFSLNNLGRFADKLPSEPRENIVYQCWERFCQELGKQIPVAMTLEKNMPIGSGLGSSACSVVAALMAMNEHCGKPLNDTRLLALMGELEGRISGSIHYDNVAPCFLGGMQLMIEENDIISQQVPGFDEWLWVLAYPGIKVSTAEARAILPAQYRRQDCIAHGRHLAGFIHACYSRQPELAAKLMKDVIAEPYRERLLPGFRQARQAVAEIGAVASGISGSGPTLFALCDKPETAQRVADWLGKNYLQNQEGFVHICRLDTAGARVLEN,seq_a1c808315873263f,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold5_MD_idx002682,test,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2O,MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRFGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY,seq_6c4d3de85afb1d8d,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold5_WT_idx002683,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSLKEKTQSLFANAFGYPATHTIQAPGRVNLIGEHTDYNDGFVLPCAIDYQTVISCAPRDDRKVRVMAADYENQLDEFSLDAPIVAHENYQWANYVRGVVKHLQLRNNSFGGVDMVISGNVPQGAGLSSSASLEVAVGTVLQQLYHLPLDGAQIALNGQEAENQFVGCNCGIMDQLISALGKKDHALLIDCRSLGTKAVSMPKGVAVVIINSNFKRTLVGSEYNTRREQCETGARFFQQPALRDVTIEEFNAVAHELDPIVAKRVRHILTENARTVEAASALEQGDLKRMGELMAESHASMRDDFEITVPQIDTLVEIVKAVIGDKGGVRMTGGGFGGCIVALIPEELVPAVQQAVAEQYEAKTGIKETFYVCKPSQGAGQC,seq_aecf09c272017b25,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold5_WT_idx002684,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MTTLAIDIGGTKLAAALIGADGQIRDRRELPTPASQTPEALRDALSALVSPLQAHAQRVAIASTGIIRDGSLLALNPHNLGGLLHFPLVKTLEQLTNLPTIAINDAQAAAWAEFQALDGDITDMVFITVSTGVGGGVVSGCKLLTGPGGLAGHIGHTLADPHGPVCGCGRTGCVEAIASGRGIAAAAQGELAGADAKTIFTRAGQGDEQAQQLIHRSARTLARLIADIKATTDCQCVVVGGSVGLAEGYLALVETYLAQEPAAFHVDLLAAHYRHDAGLLGAALLAQGEKL,seq_3615cef16fe54e73,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold5_WT_idx002690,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MNNYGIPQNAIITIAGTVGVGKSTLTQALADKLNFKTSFENVEHNPYLDKFYSDFERWSFHLQIYFLAERFKEQKRMFEYGGGFVQDRSIYEDVDIFAKMHEEEGTMSKEDFKTYSDLFNAMVMTPYFPKPDVMIYLECNYDEVIDRIIERGREMEINTDPEYWKKLFKRYDDWINSFNACPVVRININEYDIHKDPESLNPMINKIARIIQTYRQVDTR,seq_031701840da674cf,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold5_MD_idx002696,test,C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12,MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYPPWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY,seq_77b1f5dd6e52c3cb,syringaldazine +fold5_WT_idx002697,test,O=P([O-])([O-])OP(=O)([O-])[O-],MSLSALHKYRLQYKPVLPKHIADIDNITIEEGAKTQSAVNQKELSELFKHTYGLPICNIVAGKNADIHRVIRCGFILSGGPAAGGHNVVAGLFDGLMKGNKENKLYGFRCGAGGILSNDYIEITAELVDKHRNTGGFDLVGSGRTKIETEEQFATAFKHITALKLNAMVVVGGDDSNTNAALLAEYFAAHGSDCVFVGVPKTIDGDLKNQYIETSFGFDTACKTYSELIGNIQRDAISSRKYWHFIKVMGRSASHIALEAALETQPTYCIISEEVEDKKMTVSQIASEIADIVIERHKKGLNFGVVLIPEGLVEFIPEVKALIKELNNLLAHKKEEYSKITEFSAQKAFVCENISESCAATFKNLPDNIAKQLLLDRDPHGNVNVSAIETESFVSGIVKAEIVKRGIKVPFTPVHHFFGYEGRCAFPSNFDSTYCYALGYTAFILLALKKTGQICCISGLQKPAEEWICGGVPLTIMMNMEQRNGEMKPVIKKALVEIEGKPFKFYQSKRAQWASAEDFVFPGAIQYFGPSEVCDQPTKTLLLEQN,seq_a54563ec5be31bde,syringaldazine +fold5_WT_idx002701,test,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O,MAKMRISPELKKLIEKYRCVKDTEGMSPAKVYKLVGENENLYLKMTDSRYKGTTYDVEREKDMMLWLEGKLPVPKVLHFERHDGWSNLLMSEADGVLCSEEYEDEQSPEKIIELYAECIRLFHSIDISDCPYTNSLDSRLAELDYLLNNDLADVDCENWEEDTPFKDPRELYDFLKTEKPEEELVFSHGDLGDSNIFVKDGKVSGFIDLGRSGRADKWYDIAFCVRSIREDIGEEQYVELFFDLLGIKPDWEKIKYYILLDELF,seq_32ff265475ac4f7f,syringaldazine +fold5_MD_idx002701,test,C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)CC[C@@H]12,MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTNRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY,seq_50a728d3f099c8ec,syringaldazine +fold5_WT_idx002707,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSDVAIVKEGWLHKRGEYIKTWRPRYFLLKNDGTFIGYKERPQDVDQREAPLNNFSVAQCQLMKTERPRPNTFIIRCLQWTTVIERTFHVETPEEREEWTTAIQTVADGLKKQEEEEMDFRSGSPSDNSGAEEMEVSLAKPKHRVTMNEFEYLKLLGKGTFGKVILVKEKATGRYYAMKILKKEVIVAKDEVAHTLTENRVLQNSRHPFLTALKYSFQTHDRLCFVMEYANGGELFFHLSRERVFSEDRARFYGAEIVSALDYLHSEKNVVYRDLKLENLMLDKDGHIKITDFGLCKEGIKDGATMKTFCGTPEYLAPEVLEDNDYGRAVDWWGLGVVMYEMMCGRLPFYNQDHEKLFELILMEEIRFPRTLGPEAKSLLSGLLKKDPKQRLGGGSEDAKEIMQHRFFAGIVWQHVYEKKLSPPFKPQVTSETDTRYFDEEFTAQMITITPPDQDDSMECVDSERRPHFPQFSYSASGTA,seq_f5b60107549b1019,syringaldazine +fold5_WT_idx002711,test,Cc1[nH]c(=N)[nH]c(=N)c1OCCCOc1cc(Cl)c(Cl)cc1Cl,MQSTANYLWHTDDLLGQGATASVYKARNKKSGELVAVKVFNTTSYLRPREVQVREFEVLRKLNHQNIVKLFAVEETGGSRQKVLVMEYCSSGSLLSVLESPENAFGLPEDEFLVVLRCVVAGMNHLRENGIVHRDIKPGNIMRLVGEEGQSIYKLTDFGAARELDDDEKFVSVYGTEEYLHPDMYERAVLRKPQQKAFGVTVDLWSIGVTLYHAATGSLPFIPFGGPRRNKEIMYRITTEKPAGAIAGAQRRENGPLEWSYTLPITCQLSLGLQSQLVPILANILEVEQAKCWGFDQFFAETSDILQRVVVHVFSLSQAVLHHIYIHAHNTIAIFQEAVHKQTSVAPRHQEYLFEGHLCVLEPSVSAQHIAHTTASSPLTLFSTAIPKGLAFRDPALDVPKFVPKVDLQADYNTAKGVLGAGYQALRLARALLDGQELMFRGLHWVMEVLQATCRRTLEVARTSLLYLSSSLGTERFSSVAGTPEIQELKAAAELRSRLRTLAEVLSRCSQNITETQESLSSLNRELVKSRDQVHEDRSIQQIQCCLDKMNFIYKQFKKSRMRPGLGYNEEQIHKLDKVNFSHLAKRLLQVFQEECVQKYQASLVTHGKRMRVVHETRNHLRLVGCSVAACNTEAQGVQESLSKLLEELSHQLLQDRAKGAQASPPPIAPYPSPTRKDLLLHMQELCEGMKLLASDLLDNNRIIERLNRVPAPPDV,seq_325d44db452319f1,syringaldazine +fold5_WT_idx002723,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,seq_fc9c390fcb890e36,syringaldazine +fold5_MD_idx002724,test,CO,MTHLNIANRVDSFFIPCVTLFGPGCVRETGVRARSLGARKALIVTDAGLHKMGLSEVVAGHIREAGLQAVIFPGAEPNPTDVNVHDGVKLFEREECDFIVSLGGGSSHDCAKGIGLVTAGGGHIRDYEGIDKSTVPMTPLISINTTAGTAAEMTRFCIITNSSNHVKMVIVDWRCTPLIAIDDPSLMVAMPPALTAATGMDALTHAIEAYVSTAATPITDACAEKAIVLIAEWLPKAVANGDSMEARAAMCYAQYLAGMAFNNASLGYVHAMAHQLGGFYNLPHGVCNAILLPHVSEFNLIAAPERYARIAELLGENIGGLSAHDAAKAAVSAIRTLSTSIGIPAGLAGLGVKADDHEVMASNAQKDACMLTNPRKATLAQVMAIFAAAM,seq_5f1c35f0111be770,syringaldazine +fold5_MD_idx002742,test,O=C(O)C1(O)C[C@@H](O)C(O)[C@H](O)C1,MAASSTNARLTNPPRLLSKPRLSPTSVANLRFPAADFSTRFFADSSSPRLRSVPFPVVFSDQRRRRSMEPSNVYVASNSTEMEIGSHDIVKNPSLICAPVMADSIDKMVIETSKAHELGADLVEIRLDWLKDFNPLEDLKTIIKKSPLPTLFTYRPKWEGGQYEGDENERRDVLRLAMELGADYIDVELQVASEFIKSIDGKKPGKFKVIVSSHNYQNTPSVEDLDGLVARIQQTGADIVKIATTAVDIADVARMFHITSKAQVPTIGLVMGERGLMSRILCSKFGGYLTFGTLDSSKVSAPGQPTIKDLLDLYNFRRIGPDTKVYGIIGKPVSHSKSPIVHNQAFKSVDFNGVYVHLLVDNLVSFLQAYSSSDFAGFSCGIPHKEAALQCCDEVDPLAKSIGAVNTILRRKSDGKLLGYNTDCIGSISAIEDGLRSSGDPSSVPSSSSPLASKTVVVIGAGGAGKALAYGAKEKGAKVVIANRTYERALELAEAIGGKALSLTDLDNYHPEDGMVLANTTSMGMQPNVEETPISKDALKHYALVFDAVYTPRITRLLREAEESGAITVSGSEMFVRQAYEQFEIFTGLPAPKELYWQIMSKY,seq_3a944d0b227c8306,"2,6-dimethoxyphenol" +fold5_WT_idx002748,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MFRLRDFEYYNRTVFLRVDLNSPMSNGKIISDARFRAVLPTIKYLIESGAKVVVGTHQGKPYSEEYSTTEEHARILSELLNMHVEYVEDIFGKYARERIKAMKPGEVIVLENLRFSAEEVKNATIEECEKTFFVRKLSQVIDLVVNDAFAAAHRSQPSLVGFARIKPMIMGFLMEKEVDALTKAYESEEKPRVYVLGGAKVDDSLKVAENVLRKEKADLILTGGLVGQLFTLAKGFDLGRENIKFLEKKGILKYVDWAEKILDEFYPYVRTPVDFAIDFKGERVEIDLLSDEKRLFDEYPILDIGSRTVEKYREILLKARIIVANGPMGVFEREEFAVGTIGVFKAIGESPAFSVIGGGHSIASIYKYNITGISHISTGGGAMLTFFAGEKLPVLEALKISYEKFSNLLS,seq_43ca5b0d835128be,"2,6-dimethoxyphenol" +fold5_WT_idx002755,test,O=C(O)[C@H](O)COP(=O)(O)O,MGFTKKSLDQIDVKDKRVFMRVDFNVPMEKGKITNTKRIDATIPSIQYCLDHGCKAVVLASHLGRPDGHVVPELTLKPVAEKLEEILKHKVIFLNDCVGEEVIKACANPAPGSVILLENVRFHPEEEGSSIVDGKKVKADPEKVKEFREQLTKLGDVYVNDAFGTVHRAHSTMVGVNLSPKVSGFLVKKELGYFAKAFDHINRPYLGILGGAKVADKIPIINNFLEKVDQLIICGGMAYTFLAASKNMKIGKSLFDASKVEMCKELLAKAEAKKVEILLPFDFVACDKFGEDANTQICTLEEGIPEGWEGVDCGPKTSALWREKILAAKTIMWNGPCGVFEIDKFSAGTKALCEAVAAATQAGVLTIVGGGDTPTALKKFGLDKQVSHISTGGGASLELLQGLPLPGVANLDDAE,seq_4b2b0848ee266d44,"2,6-dimethoxyphenol" +fold5_WT_idx002760,test,O=C(OP(=O)(O)O)[C@H](O)COP(=O)(O)O,MSLSSKLSVQDLDLKDKRVFIRVDFNVPLDGKKITSNQRIVAALPTIKYVLEHHPRYVVLASHLGRPNGERNEKYSLAPVAKELQSLLGKDVTFLNDCVGPEVEAAVKASAPGSVILLENLRYHIEEEGSRKVDGQKVKASKEDVQKFRHELSSLADVYINDAFGTAHRAHSSMVGFDLPQRAAGFLLEKELKYFGKALENPTRPFLAILGGAKVADKIQLIDNLLDKVDSIIIGGGMAFTFKKVLENTEIGDSIFDKAGAEIVPKLMEKAKAKGVEVVLPVDFIIADAFSADANTKTVTDKEGIPAGWQGLDNGPESRKLFAATVAKAKTIVWNGPPGVFEFEKFAAGTKALLDEVVKSSAAGNTVIIGGGDTATVAKKYGVTDKISHVSTGGGASLELLEGKELPGVAFLSEKK,seq_62f748239e83f3ef,catechol +fold5_WT_idx002770,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MPFGNTHNKYKLNYKSEEEYPDLSKHNNHMAKVLTPDLYKKLRDKETPSGFTLDDVIQTGVDNPGHPFIMTVGCVAGDEESYTVFKDLFDPIIQDRHGGFKPTDKHKTDLNHENLKGGDDLDPHYVLSSRVRTGRSIKGYTLPPHCSRGERRAVEKLSVEALNSLTGEFKGKYYPLKSMTEQEQQQLIDDHFLFDKPVSPLLLASGMARDWPDARGIWHNDNKSFLVWVNEEDHLRVISMEKGGNMKEVFRRFCVGLQKIEEIFKKAGHPFMWNEHLGYVLTCPSNLGTGLRGGVHVKLAHLSKHPKFEEILTRLRLQKRGTGGVDTAAVGSVFDISNADRLGSSEVEQVQLVVDGVKLMVEMEKKLEKGQSIDDMIPAQK,seq_9b6c9ab78d765d9d,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold5_MD_idx002774,test,O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1,MAASSTNARLTNPPRLLSKPRLSPTSVANLRFPAADFSTRFFADSSSPRLRSVPFPVVFSDQRRRRSMEPSNVYVASNSTEMEIGSHDIVKNPSLICAPVMADSIDKMVIETSKAHELGADLVEIRLDWLKDFNPLEDLKTIIKKSPLPTLFTYRPKWEGGQYEGDENERRDVLRLAMELGADYIDVELQVASEFIKSIDGKKPGKFKVIVSSHNYQNTPSVEDLDGLVARIQQTGADIVKIATTAVDIADVARMFHITSKAQVPTIGLVMGERGLMSRILCSKFGGYLTFGTLDSSKVSAPGQPTIKDLLDLYNFRRIGPDTKVYGIIGKPVSHSKSPIVHNQAFKSVDFNGVYVHLLVDNLVSFLQAYSSSDFAGFSCTIPHKEAALQCCDEVDPLAKSIGAVNAILRRKSDGKLLGYNTDCIGSISAIEDGLRSSGDPSSVPSSSSPLASKTVVVIGAGGAGKALAYGAKEKGAKVVIANRTYERALELAEAIGGKALSLTDLDNYHPEDGMVLANTTSMGMQPNVEETPISKDALKHYALVFDAVYTPRITRLLREAEESGAITVSGSEMFVRQAYEQFEIFTGLPAPKELYWQIMSKY,seq_27989164ed009178,syringaldazine +fold5_MD_idx002776,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MKKVERFEVPRTIIFGPGALEKTPEVIPPSGRVLIITGKASARKYAERVAELLKQNCEIISYDQVELEKPGFDLVIGIGGGRPLDMAKVYSYIHKKPFVAIPTSASHDGIASPYVSFSLTQRFSKYGKISSSPVAIIADTSIILSAPSRLLKAGIGDLLGKIIAVRDWQLAHRLKGEEYSEYAAHLSLTSYKIAVGNAQKIKNFIREEDVRVLVKALIGCGVAMGIAGSSRPCSGSEHLFAHAIEVRVEKEDEVVHGELVALGTIIMAYLHGINWRRIKRIADIIGLPTSLRQANIDVDLALEALTTAHTLRPDRYTILGDGLSREAAKRALEDVELI,seq_88c1eecf1c9ca17d,syringaldazine +fold5_WT_idx002786,test,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MSRLSAAVVAIDGPAGTGKSSVSRRLARELGARFLDTGAMYRIVTLAVLRAGADPSDIAAVETIASTVQMSLGYDPDGDSCYLAGEDVSVEIRGDAVTRAVSAVSSVPAVRTRLVELQRTMAEGPGSIVVEGRDIGTVVFPDAPVKIFLTASAETRARRRNAQNVAAGLADDYDGVLADVRRRDHLDSTRAVSPLQAAGDAVIVDTSDMTEAEVVAHLLELVTRRSEAVR,seq_b13b2d7c24cb50f4,"2,6-dimethoxyphenol" +fold5_WT_idx002796,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MLIAIEGVDGAGKRTLVEKLSGAFRAAGRSVATLAFPRYGQSVAADIAAEALHGEHGDLASSVYAMATLFALDRAGAVHTIQGLCRGYDVVILDRYVASNAAYSAARLHENAAGKAAAWVQRIEFARLGLPKPDWQVLLAVSAELAGERSRGRAQRDPGRARDNYERDAELQQRTGAVYAELAAQGWGGRWLVVGADVDPGRLAATLAPPDVPS,seq_fbd42ef49aea6e8f,syringaldazine +fold5_WT_idx002800,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MRGLLVGRMQPFHRGHLQVIKSILEEVDELIICIGSAQLSHSIRDPFTAGERVMMLTKALSENGIPASRYYIIPVQDIECNALWVGHIKMLTPPFDRVYSGNPLVQRLFSEDGYEVTAPPLFYRDRYSGTEVRRRMLDDGDWRSLLPESVVEVIDEINGVERIKHLAKKEVSELGGIS,seq_bab0dcb267f46953,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold5_WT_idx002808,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]([n+]3cccc(C(=O)O)c3)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O,MTETTKTHVILLACGSFNPITKGHIQMFERARDYLHKTGRFIVIGGIVSPVHDSYGKQGLVSSRHRLIMCQLAVQNSDWIRVDPWECYQDTWQTTCSVLEHHRDLMKRVTGCILSNVNTPSMTPVIGQPQNETPQPIYQNSNVATKPTAAKILGKVGESLSRICCVRPPVERFTFVDENANLGTVMRYEEIELRILLLCGSDLLESFCIPGLWNEADMEVIVGDFGIVVVPRDAADTDRIMNHSSILRKYKNNIMVVKDDINHPMSVVSSTKSRLALQHGDGHVVDYLSQPVIDYILKSQLYINASG,seq_ac0282300eaaa58c,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold5_MD_idx002809,test,O=C(O)C(=O)Cc1ccccc1,MKIIAYAVRDDERPFFDTWMKENPDVEVKLVPELLTEDNVDLAKGFDGADVYQQKDYTAEVLNKLADEGVKNISLRNVGVDNLDVPTVKARGLNISNVPAYSPNAIAELSVTQLMQLLRQTPMFNKKLAKQDFRWAPDIAKELNTMTVGVIGTGRIGRAAIDIFKGFGAKVIGYDVYRNAELEKEGMYVDTLDELYAQADVITLHVPALKDNYHMLNADAFSKMKDGAYILNFARGTLIDSEDLIKALDSGKVAGAALVTYEYETKIFNKDLEGQTIDDKVFMNLFNRDNVLITPHTASYTETAVHNMVHVSMNSNKQFIETGKADTQVKFD,seq_bb7ea5d02f5e1203,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold5_MD_idx002811,test,O=C(O)C(=O)CO,MKIIAYAVRDDERPFFDTWMKENPDVEVKLVPELLTEDNVDLAKGFDGADVAQQKDYTAEVLNKLADEGVKNISLRNVGVDNLDVPTVKARGLNISNVPAYSPNAIAELSVTQLMQLLRQTPMFNKKLAKQDFRWAPDIAKELNTMTVGVIGTGRIGRAAIDIFKGFGAKVIGYDVYRNAELEKEGMYVDTLDELYAQADVITLHVPALKDNYHMLNADAFSKMKDGAYILNFARGTLIDSEDLIKALDSGKVAGAALVTYEYETKIFNKDLEGQTIDDKVFMNLFNRDNVLITPHTAFYTETAVHNMVHVSMNSNKQFIETGKADTQVKFD,seq_97b8d5017e2c77f2,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold5_WT_idx002816,test,[Mg+2],MPFPVTTQGSQQTQPPQKHYGITSPISLAAPKETDCLLTQKLVETLKPFGVFEEEEELQRRILILGKLNNLVKEWIREISESKNLPQSVIENVGGKIFTFGSYRLGVHTKGADIDALCVAPRHVDRSDFFTSFYDKLKLQEEVKDLRAVEEAFVPVIKLCFDGIEIDILFARLALQTIPEDLDLRDDSLLKNLDIRCIRSLNGCRVTDEILHLVPNIDNFRLTLRAIKLWAKRHNIYSNILGFLGGVSWAMLVARTCQLYPNAIASTLVHKFFLVFSKWEWPNPVLLKQPEECNLNLPVWDPRVNPSDRYHLMPIITPAYPQQNSTYNVSVSTRMVMVEEFKQGLAITDEILLSKAEWSKLFEAPNFFQKYKHYIVLLASAPTEKQRLEWVGLVESKIRILVGSLEKNEFITLAHVNPQSFPAPKENPDKEEFRTMWVIGLVFKKTENSENLSVDLTYDIQSFTDTVYRQAINSKMFEVDMKIAAMHVKRKQLHQLLPSHVLQKKKKHSTEGVKLTPLNDSSLDLSMDSDNSMSVPSPTSAMKTSPLNSSGSSQGRNSPAPAVTAASVTNIQATEVSLPQINSSESSGGTSSESIPQTATQPAISSPPKPTVSRVVSSTRLVNPPPRPSGNAAAKIPNPIVGVKRTSSPHKEESPKKTKTEEDETSEDANCLALSGHDKTETKEQLDTETSTTQSETIQTATSLLASQKTSSTDLSDIPALPANPIPVIKNSIKLRLNR,seq_c72be9a8ca4cfb29,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold5_WT_idx002829,test,O=C(O)C(O)COP(=O)(O)O,MAASIGALKSSPSSNNCINERRNDSTRAVSSRNLSFSSSHLAGDKLMPVSSLRSQGVRFNVRRSPMIVSPKAVSDSQNSQTCLDPDASRSVLGIILGGGAGTRLYPLTKKRAKPAVPLGANYRLIDIPVSNCLNSNISKIYVLTQFNSASLNRHLSRAYASNMGGYKNEGFVEVLAAQQSPENPDWFQGTADAVRQYLWLFEEHTVLEYLILAGDHLYRMDYEKFIQAHRETDADITVAALPMDEKRATAFGLMKIDEEGRIIEFAEKPQGEQLQAMKVDTTILGLDDKRAKEMPFIASMGIYVISKDVMLNLLRDKFPGANDFGSEVIPGATSLGMRVQAYLYDGYWEDIGTIEAFYNANLGITKKPVPDFSFYDRSAPIYTQPRYLPPSKMLDADVTDSVIGEGCVIKNCKIHHSVVGLRSCISEGAIIEDSLLMGADYYETDADRKLLAAKGSVPIGIGKNCHIKRAIIDKNARIGDNVKIINKDNVQEAARETDGYFIKSGIVTVIKDALIPSGIII,seq_52c8f6087b503c44,syringaldazine +fold5_MD_idx002829,test,CCC(=O)C(=O)[O-],MKIIAYAVRDDERPFFDTWMKENPDVEVKLVPELLTEDNVDLAKGFDGADVLQQKDYTAEVLNKLADEGVKNISLRNVGVDNLDVPTVKARGLNISNVPAYSPNAIAELSVTQLMQLLRQTPMFNKKLAKQDFRWAPDIAKELNTMTVGVIGTGRIGRAAIDIFKGFGAKVIGYDVYRNAELEKEGMYVDTLDELYAQADVITLHVPALKDNYHMLNADAFSKMKDGAYILNFARGTLIDSEDLIKALDSGKVAGAALVTYEYETKIFNKDLEGQTIDDKVFMNLFNRDNVLITPHTAFYTETAVHNMVHVSMNSNKQFIETGKADTQVKFD,seq_5f4c8ae8ed0bcc0e,syringaldazine +fold5_MD_idx002835,test,O=C(O)CC(=O)C(=O)O,MKIIAYAVRDDERPFFDTWMKENPDVEVKLVPELLTEDNVDLAKGFDGADVRQQKDYTAEVLNKLADEGVKNISLRNVGVDNLDVPTVKARGLNISNVPAYSPNAIAELSVTQLMQLLRQTPMFNKKLAKQDFRWAPDIAKELNTMTVGVIGTGRIGRAAIDIFKGFGAKVIGYDVYRNAELEKEGMYVDTLDELYAQADVITLHVPALKDNYHMLNADAFSKMKDGAYILNFARGTLIDSEDLIKALDSGKVAGAALVTYEYETKIFNKDLEGQTIDDKVFMNLFNRDNVLITPHTAFYTETAVHNMVHVSMNSNKQFIETGKADTQVKFD,seq_c46e80ced4dfa422,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold5_MD_idx002843,test,O=C(O)C(=O)Cc1ccccc1,MKIIAYGIRDDEKPYLDEWVTKNHIEVKAVPDLLDSSNIDLAKDYDGVVAAQQKPYTADLFDKMHEFGIHAFSLRNVGVDNVPADALKKNDIKISNVPAYSPRAIAELSVTQLLALLRKIPEFEYKMAHGDYRWEPDIGLELNQMTVGVIGTGRIGRAAIDIFKGFGAKVIAYDVFRNPALEKEGMYVDTLEELYQQANVITLHVPALKDNYHMLDEKAFGQMQDGTFILNFARGTLIDTPALLKALDSGKVAGAALDTYENEVGIFDVDHGDQPIDDPVFNDLMSRRNVMITPHAAFYTRPAVKNMVQIALDNNRDLIEKNSSKNEVKFD,seq_a016e0d8739e9a37,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold5_MD_idx002844,test,CC(C)C(=O)C(=O)O,MKIIAYGIRDDEKPYLDEWVTKNHIEVKAVPDLLDSSNIDLAKDYDGVVAFQQKPYTADLFDKMHEFGIHAFSLRNVGVDNVPADALKKNDIKISNVPAYSPRAIAELSVTQLLALLRKIPEFEYKMAHGDYRWEPDIGLELNQMTVGVIGTGRIGRAAIDIFKGFGAKVIAYDVFRNPALEKEGMYVDTLEELYQQANVITLHVPALKDNYHMLDEKAFGQMQDGTFILNFARGTLIDTPALLKALDSGKVAGAALDTYENEVGIFDVDHGDQPIDDPVFNDLMSRRNVMITPHAAFYTRPAVKNMVQIALDNNRDLIEKNSSKNEVKFD,seq_7921b9f8babf2a9c,"2,6-dimethoxyphenol" +fold5_MD_idx002856,test,O=C(O)CC(C(=O)O)C(O)C(=O)O,MYRVAVIPGDGIGPEVIDGAVRVLKAVTGRVRFEYYEGGVDVFQECGSPIREEDLEEIRRSDAVLFGATTTPFDLPGYRSPILTLRKELGLYANLRIIPDLRTGREIVIVRENSEGLYFGIGAVVNGRAVDVRLITREGAERIARFAVEQAKARGSFITFVHKANVLTGDKFFRRIVREVAGEEGVEVRDAIIDSFTIKLVRNPWEHGVILSENLFGDILSDLATVHAGSIGIVPSGNYGDGIALFEPVHGSAPDIAGKGIANPIGAILSGAMLLDYLGLDGSLIRAAVRGYVVNGELTPDMGGRARTEDVVRGIIGEIEDLLSMDEVWRDEIRLSRLESDISRMAG,seq_a5307993530c3298,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold5_WT_idx002882,test,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS,MIYGIGLDITELKRIASMAGRQKRFAERILTRSELDQYYELSEKRKNEFLAGRFAAKEAFSKAFGTGIGRQLSFQDIEIRKDQNGKPYIICTKLSQAAVHVSITHTKEYAAAQVVIERLSS,seq_56d24547678c0811,syringaldazine +fold5_MD_idx002882,test,CC(=O)CC(=O)[O-],MLKGKVAVVTGSTSGIGLGIATALAAQGADIVLNGFGDAAEIEKVRAGLAAQHGVKVLYDGADLSKGEAVRGLVDNAVRQMGRIDILVNNAGIQHTALIEDFPTEKWDAILALNLSAVFHGTAAALPHMKKQGFGRIINIASAHGLVASANKSAYVAAKHGVVGFTKVTALETAGQGITANAICPGWVRSPLVEKQISALAEKNGVDQETAARELLSEKQPSLQFVTPEQLGGTAVFLASDAAAQITGTTVSVDGGWTAR,seq_75d5fc17cbbef250,syringaldazine +fold5_WT_idx002893,test,[Mg+2],MAYRFIKWFEELSKNDVPLVGGKGANLGEMTNAGIPVPPGFCVTAEAYKYFVENVKVSKEDVKRILGEKVNKGTISEVLAQAPDEPRPLQDWIMDIISKTDVDDSKMLQENTEAIRTLIKSLDMPSEIAEEIKQAYKELSQRFGQEEVYVAVRSSATAEDLPEASFAGQQETYLDVLGADDVIDKVKRCWASLWTARATFYRAKQGFDHSKVYLSAVVQKMVNSEKSGVMFTANPVTNNRNEIMINASWGLGEAVVSGAVTPDEYIVEKGTWKIKEKVIAKKEVMVIRNPETGRGTVMVKVAEYLGPEWVEKQVLTDEQIIEVAKMGQKIEDHYGWPQDIEWAYDKDDGKLYIVQSRPITTLKEEATAEEAEEVEEAEVILKGLGASPGIGAGRVVVIFDASEIDKVKEGDILVTTMTNPDMVPAMKRAAAIVTDEGGRTSHAAIVSRELGIPCVVGTKEATKKLKTGMYVTVDGTRGLVYKGIVKSLVKKKEEAKAEGGQVVVAGAPLVTGTMVKVNVSMPEVAERAAATGADGVGLLRAEHMILSIGQHPIKFIKEGKEEELVEKLAEGIEKVAAAFYPRPVWYRTLDAPTNEFREMPGGEDEPEERNPMLGWRGIRRGLDQPELLRAEFKAIKKVVEKGYNNIGVMLPLVSHPEQIREAKRIAREVGLEPHKDVAWGVMIEVPAAAIIIEDLIKEGIDFVSFGTNDLTQYTLAIDRDNERVAKLYDETHPAVLKLIKHVIKVCKRYGVETSICGQAGSDPKMARILVRLGIDSISANPDAVQLIRQVVAQEERKLMLEAARKQLFEEEEEEELF,seq_d447a4af9e0e10e9,o2 +fold5_WT_idx002897,test,O=S([O-])(O)=S,MSQSISSSTKAEEVVSVDVSQAKTLLQSGHQYLDVRTQDEFRRGHCEAAKIVNIPYMLNTPQGRVKNQEFLEQVSSLLNPADDILVGCQSGARSLKATTELVAAGYKKVRNVGGGYLAWVDHSFPINTEEEEPSAN,seq_f08f00e3bbea4c31,cu2+ +fold5_WT_idx002929,test,CCCC(=O)Oc1ccc([N+](=O)[O-])cc1,MWLLPLVLTSLASSATWAGQPASPPVVDTAQGRVLGKYVSLEGLAQPVAVFLGVPFAKPPLGSLRFAPPQPAEPWSFVKNTTSYPPMCCQDPVVEQMTSDLFTNGKERLTLEFSEDCLYLNIYTPADLTKRGRLPVMVWIHGGGLVLGGAPMYDGVVLAAHENVVVVAIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALHWVQENIANFGGDPGSVTIFGESAGGESVSVLVLSPLAKNLFHRAISESGVALTVALVRKDMKAAAKQIAVLAGCKTTTSAVFVHCLRQKSEDELLDLTLKMKFLTLDFHGDQRESHPFLPTVVDGVLLPKMPEEILAEKDFNTVPYIVGINKQEFGWLLPTMMGFPLSEGKLDQKTATSLLWKSYPIANIPEELTPVATDKYLGGTDDPVKKKDLFLDLMGDVVFGVPSVTVARQHRDAGAPTYMYEFQYRPSFSSDKKPKTVIGDHGDEIFSVFGFPLLKGDAPEEEVSLSKTVMKFWANFARSGNPNGEGLPHWPMYDQEEGYLQIGVNTQAAKRLKGEEVAFWNDLLSKEAAKKPPKIKHAEL,seq_c975e363fd451745,cu2+ +fold5_WT_idx002930,test,CC(=O)Oc1ccc([N+](=O)[O-])cc1,MWLLPLVLTSLASSATWAGQPASPPVVDTAQGRVLGKYVSLEGLAQPVAVFLGVPFAKPPLGSLRFAPPQPAEPWSFVKNTTSYPPMCCQDPVVEQMTSDLFTNGKERLTLEFSEDCLYLNIYTPADLTKRGRLPVMVWIHGGGLVLGGAPMYDGVVLAAHENVVVVAIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALHWVQENIANFGGDPGSVTIFGESAGGESVSVLVLSPLAKNLFHRAISESGVALTVALVRKDMKAAAKQIAVLAGCKTTTSAVFVHCLRQKSEDELLDLTLKMKFLTLDFHGDQRESHPFLPTVVDGVLLPKMPEEILAEKDFNTVPYIVGINKQEFGWLLPTMMGFPLSEGKLDQKTATSLLWKSYPIANIPEELTPVATDKYLGGTDDPVKKKDLFLDLMGDVVFGVPSVTVARQHRDAGAPTYMYEFQYRPSFSSDKKPKTVIGDHGDEIFSVFGFPLLKGDAPEEEVSLSKTVMKFWANFARSGNPNGEGLPHWPMYDQEEGYLQIGVNTQAAKRLKGEEVAFWNDLLSKEAAKKPPKIKHAEL,seq_c975e363fd451745,cu2+ +fold5_WT_idx002933,test,CCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1,MKIVPPKPFFFEAGERAVLLLHGFTGNSADVRMLGRFLESKGYTCHAPIYKGHGVPPEELVHTGPDDWWQDVMNGYEFLKNKGYEKIAVAGLSLGGVFSLKLGYTVPIEGIVTMCAPMYIKSEETMYEGVLEYAREYKKREGKSEEQIEQEMEKFKQTPMKTLKALQELIADVRDHLDLIYAPTFVVQARHDEMINPDSANIIYNEIESPVKQIKWYEQSGHVITLDQEKDQLHEDIYAFLESLDW,seq_d22f1b1f1403170f,syringaldazine +fold5_MD_idx002949,test,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O,MKAIIVKPPNAGVQVKDVDEKKLDSYGKIKIRTIYNGICGADREIVNGKLTLSTLPKGKDFLVLGHEAIGVVEESYHGFSQGDLVMPVNRRGCGICRNCLVGRPDFCETGEFGEAGIHKMDGFMREWWYDDPKYLVKIPKSIEDIGILAQPLADIEKSIEEILEVQKRVPVWTCDDGTLNCRKVLVVGTGPIGVLFTLLFRTYGLEVWMANRREPTEVEQTVIEETKTNYYNSSNGYDKLKDSVGKFDVIIDATGADVNILGNVIPLLGRNGVLGLFGFSTSGSVPLDYKTLQEIVHTNKTIIGLVNGQKPHFQQAVVHLASWKTLYPKAAKMLITKTVSINDEKELLKVLREKEHGEIKIRILWE,seq_1ceb35ab38a2479f,"2,6-dimethoxyphenol" +fold5_MD_idx002954,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MTKIALIGSGQIGAIVGELCLLENLGDLILYDVVPGIPQGKALDLKHFSTILGVNRNILGTNQIEDIKDADIIVITAGVQRKEGMTREDLIGVNGKIMKSVAESVKLHCSKAFVICVSNPLDIMVNVFHKFSNLPHEKICGMAGILDTSRYCSLIADKLKVSAEDVNAVILGGHGDLMVPLQAYTSVNGVPLSEFVKKNMISQNEIQEIIQKTRNMGAEIIKLAKASAAFAPAAAITKMIKSYLYNENNLFTCAVYLNGHYNCSNLFVGSTAKINNKGAHPVEFPLTKEEQDLYTESIASVQSNTQKAFDLIK,seq_d28a6f44448c25bb,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +fold5_WT_idx002961,test,O=C(OCc1ccccc1)C1OC(O)[C@@H](O)C(O)[C@@H]1O,MKSAAYLAALAAVLPAYVNAQAQEWGQCGGIGWTGATTCVSGTVCTVLNPYYSQCLPGTATTAPPPPPPPPTSVSSSSSSSTSSAPPSGPSGTSPTCSVASTIPGFSNAALPNPFVFNDGSPVQSKADFTCRQQQILALIQGYEAGALPGPPQSVTASFSKSGSTGTLSITVTDNGKSISFAPTISIPSGTPPANGWPLVIAFEGGSIPIPAGIAKLTYSNSDMAQQTDTSSRGKGLFYNLYGSGATASAMTAWAWGVSRIIDALEKTPSAQINTQRIAVTGCSRDGKGALMAGALEPRIALTIPQESGSGGDTCWRLSKAESDQGHQVQTATEIVTENVWFSTNFNNYVNNLNVLPYDHHMLMALVAPRALVSFENTDYTWLSPMSAWGCVNAAHTVFSALGVADHHGFAQVGGHAHCAWPDSLTPSLNAFFNRFLLDQNVDTNVFTTNNQFGGATWTQSSWINWSTPTLS,seq_376e065603ef51e4,reactive black 5 +fold5_WT_idx002966,test,CCCCCCCCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1,MESQVRGGTRWKRFAVVMVPSVAATAAIGVALAQGALAASFSVSGQSFKVTAQELNGTGFSQYGAIDQGYTLSGEKTAHPVAVSVFDTARIQKMCQSVVTPNIPLLGSVSLTLTAGDSADPEKQVNAKNLYIDVEDLGADAEFTNIDIGVAGKDISQGPGMKAGEVQKKQANPYGFAQQAEKAKLTDVKQTAWATTAGTFKLPGLKMKLQTGTHECY,seq_f4d8de293dcfc993,"2,6-dimethoxyphenol" +fold5_WT_idx002971,test,[Ca+2],MAKLIALTLLGMGLALFRNHQSSYQTRLNALREVQPVELPNCNLVKGIETGSEDLEILPNGLAFISSGLKYPGIKSFNPNSPGKILLMDLNEEDPTVLELGITGSKFDVSSFNPHGISTFTDEDNAMYLLVVNHPDAKSTVELFKFQEEEKSLLHLKTIRHKLLPNLNDIVAVGPEHFYGTNDHYFLDPYLQSWEMYLGLAWSYVVYYSPSEVRVVAEGFDFANGINISPDGKYVYIAELLAHKIHVYEKHANWTLTPLKSLDFNTLVDNISVDPETGDLWVGCHPNGMKIFFYDSENPPASEVLRIQNILTEEPKVTQVYAENGTVLQGSTVASVYKGKLLIGTVFHKALYCEL,seq_0883c4533ed35d21,"2,6-dimethoxyphenol" +fold5_WT_idx002973,test,O=C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H]1O,MAAPAPRLISVFSSPQELGASLAQLVVQQAACCLADAGARFTLGLSGGSLVSMLARELPAAAAPAGPASLARWTLGFCDERLVPFEHAESTYGLYRTHLLSKLPIFDSQVITINPALPVEEAAEDYAKKLRQAFQGDSIPVFDLLILGVGPDGHTCSLFPDHPLLQEREKIVAPISDSPKPPPQRVTLTLPVLNAARTVIYVATGEGKAAILKRILEDKEENPLPAALVQPSAGKLCWFLDEAAARLLTVPFEKHSTL,seq_b16caab46614c259,dopamine +fold5_MD_idx002983,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKEAIAEKRADWRKATENGFKVGTYEELIPQADLVINLTPDKVHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG,seq_8790b4c06077b1b0,h2o2 +fold5_MD_idx002988,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKESIAEKDADWRKATENGFKVGTYEELIPQADLVINLTPDKVHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKGITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKREGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLEPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG,seq_6b5d3fb06d308acb,nadh +fold5_MD_idx002997,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MAVTMYYEDDVEVSALAGKQIAVIGYGSQGHAHAQNLRDSGHNVIIGLPHGEDFDKAKEDGFETFEVGEAVAKADVIMVLAPDELQQSIYEEDIKPNLKAGSALGFAHGFNIHFGYIKVPEDVDVFMVAPKAPGHLVRRTYTEGFGTPALFVSHQNASGHAREIAMDWAKGIGCARVGIIETTFKEETEEDLFGEQAVLCGGLTALVEAGFETLTEAGYAGELAYFEVLHEMKLIVDLMYEGGFTKMRQSISNTAEFGDYVTGPRIITDAVKKNMKLVLADIQSGKFAQDFVDDFKAGRPKLTAYREAAKNLEIEKIGAELRKAMPFTQSGDDDAFKIYQ,seq_12d1ce5b6d884165,h2o2 +fold5_MD_idx003000,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MAVTMYYEDDVEVSALAGKQIAVIGYGSQGHAHAQNLRDSGHNVIIGLPHGLDFDKAKKDGFETFEVGEAVAKADVIMVLAPDELQQSIYEEDIKPNLKAGSALGFAHGFNIHFGYIKVPEDVDVFMVAPKAPGHLVRRTYTEGFGTPALFVSHQNASGHAREIAMDWAKGIGCARVGIIESTFKEETEEDLFGEQAVLCGGLTALVEAGFETLTEAGYAGELAYFEVLHEMKLIVDLMYEGGFTKMRQSISNTAEFGDYVTGPRIITDAVKKNMKLVLADIQSGKFAQDFVDDFKAGRPKLTAYREAAKNLEIEKIGAKLRKAMPFTQSGDDDAFKIYQ,seq_80905eb32803c43c,h2o2 +fold5_MD_idx003009,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MNPLEFHRDNFPGNGKIEVIPKVPVNRETLSLAYTPGVAEPSKAIANGADPDEYTVIPNTVAVVTDGSAILGLGDIGPVAGMPVMEGKAVLFKALAGVDAFPILINTKDVDEIVRTVELISPGFGGINLEDISAPRCFEIEERLRERLDIPVFHDDQHGTAVVTLAGLINALKLVGKKFSEIKVAISGAGAAGIAIAKILHSVGVKEIVTVDRKGIIHEGGEDLNPYRREVAEYNVHGIEGGLKEAMEGADVFIGVSAGGIVTPDMVRAMADDAIVFAMANPIPEIMPEEAKRAGARIVATGRSDFPNQINNVLGFPGIFRGALDVKAEDITPSMKLAAAEAIASVVSDDELGEDYIIPSPLHPDVFPKEARAVAEVAMKEGVAGRKVSGEWVEEHTRRLREFYSAFIEPLNEKRKTFSGRGSSP,seq_d7c3ca9ce56daf03,reactive blue 5 +fold5_MD_idx003010,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MNPLEFHRDNFPGNGKIEVIPKVPVNRETLSLAYTPGVAEPSKAIANGADPDEYTVIPNTVAVVTDGSAILGLGDIGPVAGMPVMEGKAVLFKALAGVDAFPILINTKDVDEIVRTVELISPGFGGINLEDISAPRCFEIEERLRERLDIPVFHDDQHGTAVVTLAGLINALKLVGKKFSEIKVAISGAGAAGIAIAKILHSVGVKEIVTVDRKGIIHEGGEDLNPYKREVAEYNVHGIEGGLKEAMEGADVFIGVSAGGIVTPDMVRAMADDAIVFAMANPIPEIMPEEAKRAGARIVATGRSDFPNQINNVLGFPGIFRGALDVKAEDITPSMKLAAAEAIASVVSDDELGEDYIIPSPLHPDVFPKEARAVAEVAMKEGVAGRKVSGEWVEEHTRRLREFYSAFIEPLNEKRKTFSGRGSSP,seq_d11e716de05bf5dc,prostamide h2 +fold5_MD_idx003012,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MLSTRTAAVAASASPASPWKLGGRSEGGASCDGCRTYRNTLRRRAAPAKVRALPPRRVDAVAMVSNAETETEKEQEEAAAASEELPVMPWATSVASGYTLLRDPHHNKGLAFTEEERDGHYLRGLLPPAVLSQELQIKKFMNTLRQYQTPLQRYIAMMNLQETDERLFYKLLIDNVVELLPFVYTPTVGEACQKYGSIFGRPQGLYVSLKDKGKVLEVLRNWPHRNIQVICVTDGERILGLGDLGCQGMGIPVGKLALYTALGGVDPSVCLPITIDVGTNNEFLLNDEFYIGLRQKRATGEEYDELIEEFMSAVKQFYGEKVLIQFEDFANHNAFDLLEKYSKSHLVFNDDIQGTASVVLAGLLAALKMVGGTLAEQTYLFLGAGEAGTGIAELIALEISKQTNAPIEECRKKVWLVDSKGLIVDSRKGSLQPFLLPWAHEHEPLKTLYDAVQSIKPTVLIGTSGVGRTFTKEIIEAMSSFNERPIIFSLSNPTSHSECTAEQAYTWSQGRSIFASGSPFAPVEYEGKTFVPGQSNNAYIFPGLGLGLVISGAVRVHEDMLLAASKALADQATQDNFEKGSIFPPFTSIRKISAHIAAAVAGKAYELGLATRLPPPSDLVKYAENCMYTPVYRNYR,seq_b73ca9149fc9564d,cumene hydroperoxide +fold5_MD_idx003014,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MLSTRTAAVAASASPASPWKLGGRSEGGASCDGCRTYRNTLRRRAAPAKVRALPPRRVDAVAMVSNAETETEKEQEEAAAASEELPVMPWATSVASGYTLLRDPHHNKGLAFTEEERDGHYLRGLLPPAVLSQELQIKKFMNTLRQYQTPLQRYIAMMNLQETDERLFYKLLIDNVVELLPFVYTPTVGEACQKYGSIFGRPQGLYVSLKDKGKVLEVLRNWPHRNIQVICVTDGERILGLGDLGCQGMGIPVGKLALYTALGGVDPSVALPITIDVGTNNEFLLNDEFYIGLRQKRATGEEYDELIEEFMSAVKQFYGEKVLIQFEDFANHNAFDLLEKYSKSHLVFNDDIQGTASVVLAGLLAALKMVGGTLAEQTYLFLGAGEAGTGIAELIALEISKQTNAPIEECRKKVWLVDSKGLIVDSRKGSLQPFKKPWAHEHEPLKTLYDAVQSIKPTVLIGTSGVGRTFTKEIIEAMSSFNERPIIFSLSNPTSHSECTAEQAYTWSQGRSIFASGSPFAPVEYEGKTFVPGQSNNAYIFPGLGLGLVISGAVRVHEDMLLAASKALADQATQDNFEKGSIFPPFTSIRKISAHIAAAVAGKAYELGLATRLPPPSDLVKYAENCMYTPVYRNYR,seq_9b7286fed95edaea,h2o2 +fold5_MD_idx003020,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSIRLPQEGKVIEVVNGSLKIPNEPIVAYIEGDGIGREVIPAAIKVVDKAVETAYKGKRRIVWWKLLAGKEALQKVGKLLPEETVKGIAEVKVALKGPMETPIGTGHRSINVALRKMFDLYANIRPIKYYGVPTVYPYADKVDLIIFRENTEDVYAGIEWEAYSREAQKLREFLKNEFGIEIREDSGITLKPISKFATQRIVRKAIKWAIEKGRKRVTIMHKGNVMKFTEGAFRNWAFEVAEKEFSEYVSIGKPEEGKILVDDKIADNMLQQIILRPWEYDIIVTPNLNGDYLSDAAAALVGGVGMAAGINVGDYIAIAEPVHGTAPKIAGKGIANPSAAILSAALLLEYLGWVEAAELIRASLRKTIEKGKVTPDLARGEKALSTEEFIQEVIKEIEGE,seq_02a50634d7fc82c0,h2o2 +fold5_WT_idx003026,test,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CC(=O)O,MTSMTQSLREVIKAMTKARNFERVLGKITLVSAAPGKVICEMKVEEEHTNAIGTLHGGLTATLVDNISTMALLCTERGAPGVSVDMNITYMSPAKLGEDIVITAHVLKQGKTLAFTSVDLTNKATGKLIAQGRHTKHLGN,seq_d4f21d405ed344be,n-acetyl-l-tryptophanamide +fold5_WT_idx003035,test,CCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MEGKVYHFRVKFGDTDAAGIVFYPNYYKWMDEACHHFLTELGFPTSELIDKKIGFPIVEATCQFKAPLLFADHVFIRTSIRELKDKSFILEHHFIKQGRVIASGHEKRVWANFSNGKLAVCPIPSSVRVAFANIGTCE,seq_3094e13100f3ba75,h2o2 +fold5_MD_idx003035,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSYDQIEVPDDGEKITVDEETGELSVPDNPIIPIIHGDGIGTDVGPAAQKVLDAAAEATGRSVSWMRVYAGSSARDKYDENLPEDTVSAIRNHRVAIKGPLTTPVGAGFRSLNVALRKKLDLYANVRPTYHLDGVPSPVKNPSAMDMVTFRENTEDVYAGIEWEAGTDEVQKVKEFVEEEMGADGVIHDGPVGIGIKPITEFGTKRLVREAIEYALENDRPSVTLVHKGNIMKFTEGAFRDWGYELAEEEFGDVTITEDELWEEYDGERPEDKVVVKDRIADNMLQQLLTSTADYDVIATMNLNGDYMSDAAGAQIGGLGIAPGANFGEGLCLAEPVHGSAPKYAGEDKVNPTAMILSGRLMFEYMGWKDAGKLIRDAVEKTISDGDVTYDLERQIEGGNKLATSEYADKVVENIKELA,seq_11927df04cf2ab5c,h2o2 +fold5_WT_idx003041,test,C[C@@H](O)C(=O)SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O,MVLGRGSLCLRSLSVLGAACARRGLGQALLGLSLCHTDFRKNLTVQQDMMKIELLPALTDNYMYLIIDEDTQEAAVVDPVQPQKVIETVKKHRVKLTTVLTTHHHWDHAGGNEKLVKLEPGLKVYGGDDRIGALTHKVTHLSTLEVGSLSVKCLSTPCHTSGHICYFVSKPGSSEPSAVFTGDTLFVAGCGKFYEGTADEMYKALLEVLGRLPPDTKVICGHEYTVNNLKFARHVEPGNTAVQEKLAWAKEKNAIGEPTVPSTLAEEFTYNPFMRVKEKTVQQHAGETDPVTTMRAIRREKDQFKVPRD,seq_4a11ae969b7bd7fc,h2o2 +fold5_MD_idx003055,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MKSHIGLIGLAVMGQNLALNIARKGYKVSVYDRTAQRTEEFVKNRVTNEEIEPHYDIESFVKSLERPRKIILMVKAGKPVDDTISQLLPHLEPGDLIIDGGNSHYMDTERRFKELSEKGILFLGMGVSGGEYGALHGPSLMPGGSREAYNLVEEILLEIAAKTEDGPCCTYVGERSAGHFVKMVHNGIEYAIMQAIAEVYHIMRDVLSLSSEEMSSIFEEWNRGELSSFLVEITYKILRKKDEETGKPMVDVILDKAEQKGTGKWTSQAALDLGIPTPSINLAVVERVISHFKDIRTRLSKLYNKRRSATQGSEEFLRDLRNSLFFAMFMAFSQGMWLIAEASKEFGYGVSLSEVLRIWKGGCIIRAKLIDTLRRYISNENAYLLENEEVMNLLKGKIDSLKNILKASIENEIPVPVLSSSYNYFMSLTEERLPANLIQAQRDFFGAHTFERVDREGVFHINWEEGEIG,seq_a0e445ea46e54842,h2o2 +fold5_WT_idx003055,test,O=P(O)(O)OC[C@H]1O[C@@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O,MTDQAAFDTNIVTLTRFVMEEGRKARGTGEMTQLLNSLCTAVKAISTAVRKAGIAHLYGIAGSTNVTGDQVKKLDVLSNDLVINVLKSSFATCVLVSEEDKNAIIVEPEKRGKYVVCFDPLDGSSNIDCLVSIGTIFGIYRKNSTDEPSEKDALQPGRNLVAAGYALYGSATMLVLAMVNGVNCFMLDPAIGEFILVDRDVKIKKKGSIYSINEGYAKEFDPAITEYIQRKKFPPDNSAPYGARYVGSMVADVHRTLVYGGIFMYPANKKSPKGKLRLLYECNPMAYVMEKAGGLATTGKEAVLDIVPTDIHQRAPIILGSPEDVTELLEIYQKHAAK,seq_5cdf427caa4009b9,h2o2 +fold5_WT_idx003057,test,O=P(O)(O)OC[C@H]1O[C@@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O,MDERDALRISREIAGEVRKAIASMPLRERVKDVGMGKDGTPTKAADRVAEDAALEILRKERVTVVTEESGVLGEGDVFVALDPLDGTFNATRGIPVYSVSLCFSYSDKLKDAFFGYVYNLATGDEYYADSSGAYRNGERIEVSDAEELYCNAIIYYPDRKFPFKRMRIFGSAATELCFFADGSFDCFLDIRPGKMLRIYDAAAGVFIAEKAGGKVTELDGESLGNKKFDMQERLNIVAANEKLHPKLLELIK,seq_52f5b796617a82bc,h2o2 +fold5_WT_idx003058,test,O=C([O-])COP(=O)([O-])[O-],MNKFEDIRGVAFDLDGTLVDSAPGLAAAVDMALYALELPVAGEERVITWIGNGADVLMERALTWARQERATQRKTMGKPPVDDDIPAEEQVRILRKLFDRYYGEVAEEGTFLFPHVADTLGALQAKGLPLGLVTNKPTPFVAPLLEALDIAKYFSVVIGGDDVQNKKPHPDPLLLVAERMGIAPQQMLFVGDSRNDIQAAKAAGCPSVGLTYGYNYGEAIDLSQPDVIYQSINDLLPALGLPHSENQESKND,seq_84715e84f08eae18,h2o2 +fold5_MD_idx003059,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MHIGLVGLGRMGLNLALNMLDHGHEVRGYEIDKATVDKAAAQGIKGAYSLEELAGQLKTPRLVWLMIPAGKAVDEVIEQLAPLLAPGDIIVDGGNSHYRDTLRRYKFLKEKGIHLVDSGTSGGVEGARHGACCMVGAEDEVFAYLEPLFKDITVPGGYLHTGPPGSGHYVKMVHNGIEYGMMQAIGEGMEVLAGAPFKLDLKEVARVWRHGSVIRGWLMDLMEKALAKDNTLDGIKDIAYSSGEGLWTIEEALRLKVPAPVITAALLMRYRSEQEESFATKVVAALRHEFGGHDVARK,seq_5df24be712549b01,h2o2 +fold5_WT_idx003061,test,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,MRKITQAISAVCLLFALNSSAVALASSPSPLNPGTNVARLAEQAPIHWVSVAQIENSLAGRPPMAVGFDIDDTVLFSSPGFWRGKKTFSPESEDYLKNPVFWEKMNNGWDEFSIPKEVARQLIDMHVRRGDAIFFVTGRSPTKTETVSKTLADNFHIPATNMNPVIFAGDKPGQNTKSQWLQDKNIRIFYGDSDNDITAARDVGARGIRILRASNSTYKPLPQAGAFGEEVIVNSEY,seq_54c73ec00f0b1cd3,h2o2 +fold5_MD_idx003062,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MQIGLVGLGRMGLNLALNMLDHGHEVIGYDIIRATVDKAAAQGVKGTCSLEEMVGKLVAPRLVWLMIPAGKAVDEVIEQLVPSLAPGDIIVDGGNSHYRDTLRRYKFLKARGIRFADSGTSGGVEGARHGACCMVGAEDEVFAYLEPLFKDITVPGGYLHTGPPGSGHYVKMVHNGIEYGMMQAIGEGMEVLASAPFKLDLKEVARVWRHGSVIRGWLMDLMENALAKDNTLDGIKDIAYSSGEGLWTVEEALRLKVPAPVITAALVMRYRSEQEESFATKVVAALRHEFGGHDVARK,seq_9a4e16c922ceab36,h2o2 +fold5_MD_idx003064,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MHIGLVGLGRMGLNLALNMLDHGHEVRGYDIIKATVDKAAAQGIKGAYSLEELAGQLKTPRLVWLMIPAGKAVDEVIEQLAPLLAPGDIIVDGGNSHYRDTLRRYKFLKEKGIHLVDSGTSGGVEGARHGACCMVGAEDEVFAYLEPLFKDITVPGGYLHTGPPGSGHYVKMVHNGIEYGMMQAIGEGMEVLAGAPFKLDLKEVARVWRHGSVIRGWLMDLMEKALAKDNTLDGIKDIAYSSGEGLWTIEEALRLKVPAPVITAALLMRYRSEQEESFATKVVAALRHEFGGHDVARK,seq_31f1e51898ef5dcd,h2o2 +fold5_MD_idx003080,test,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MYKDLEGKVVVITGSSTGLGKSMAIRFATEKAKVVVNYRSKEDEANSVLEEIKKVGGEAIAVKGDVTVESDVINLVQSAIKEFGKLDVMINNAGLENPVSSHEMSLSDWNKVIDTNLTGAFLGSREAIKYFVENDIKGTVINMSSVHEKIPWPLFVHYAASKGGMKLMTKTLALEYAPKGIRVNNIGPGAINTPINAEKFADPEQRADVESMIPMGYIGEPEEIAAVAAWLASSEASYVTGITLFADGGMTLYPSFQAGRG,seq_60772dac3eb19940,h2o2 +fold5_WT_idx003086,test,[Mg+2],MADPWQECMDYAVTLARQAGEVVCEAIKNEMNVMLKSSPVDLVTATDQKVEKMLISSIKEKYPSHSFIGEESVAAGEKSILTDNPTWIIDPIDGTTNFVHRFPFVAVSIGFAVNKKIEFGVVYSCVEGKMYTARKGKGAFCNGQKLQVSQQEDITKSLLVTELGSSRTPETVRMVLSNMEKLFCIPVHGIRSVGTAAVNMCLVATGGADAYYEMGIHCWDVAGAGIIVTEAGGVLMDVTGGPFDLMSRRVIAANNRILAERIAKEIQVIPLQRDDED,seq_a3fcf430339e81fb,h2o2 +fold5_WT_idx003087,test,N[C@@H](CO)C(=O)O,MPNITWCDLPEDVSLWPGLPLSLSGDEVMPLDYHAGRSGWLLYGRGLDKQRLTQYQSKLGAAMVIVAAWCVEDYQVIRLAGSLTARATRLAHEAQLDVAPLGKIPHLRTPGLLVMDMDSTAIQIECIDEIAKLAGTGEMVAEVTERAMRGELDFTASLRSRVATLKGADANILQQVRENLPLMPGLTQLVLKLETLGWKVAIASGGFTFFAEYLRDKLRLTAVVANELEIMDGKFTGNVIGDIVDAQYKAKTLTRLAQEYEIPLAQTVAIGDGANDLPMIKAAGLGIAYHAKPKVNEKAEVTIRHADLMGVFCILSGSLNQK,seq_04a1c772d1f67ebf,h2o2 +fold5_MD_idx003092,test,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MSGSENRCRFQKEVDKFFDTLRERTLRDHPQELCEYLMENAKKVAAELRGEVCERIPDAVSPELRSRALTIVVLGASGDLAKAKTFPALFQLYCNGMLPRDVNILGYARSTMEDVEKWKKDTLAGFFTRLDERGCHVGNFLRRISYMTGSYDRDEDFARLNERILRMEEAFQGPEKGGNRLFYLALPPSVFVGVCRGLSKGAMQKPELGWVRLIVEKPFGRDTETSEQLSNQLKPLFNERQVFRIDHYLGKEMVQNIIVTRFANRVFSALWNSNSIACVQITFKEKIGTAGRGGYFDSIGIIRDVIQNHLTQILSLLTMEKPRSLSAEDIRDEKVQVLRQVVPANPAECVLGQYTASADGSTPGYLDDPSVPKGSHCPTFAVLRLHVNNDRWHGVPFIIRAGKALEERLLDIRIQFKDEIRPFGESTQRNELVIRAQPSEAMYLKLTAKTPGLLNDTHQTELDLTYERRYDVTLPDAYESLIHEALLGNSTNFVRVDELDAAWRIYTPLLHAIDRGEVKVLPYAAGSCGPEEAQEFIRISGYKTTNGNAYKCSNA,seq_7e4805cdd30f5c5a,h2o2 +fold5_WT_idx003096,test,N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)O,MAEQVTKSVLFVCLGNICRSPIAEAVFRKLVTDQNISDNWVIDSGAVSDWNVGRSPDPRAVSCLRNHGINTAHKARQVTKEDFVTFDYILCMDESNLRDLNRKSNQVKNCRAKIELLGSYDPQKQLIIEDPYYGNDADFETVYQQCVRCCRAFLEKVR,seq_4e224c43debbb660,h2o2 +fold5_MD_idx003098,test,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MAEQVALSRTQVCGILREELFQGDAFHQSDTHIFIIMGASGDLAKKKIYPTIWWLFRDGLLPENTFIVGYARSRLTVADIRKQSEPFFKATPEEKLKLEDFFARNSYVAGQYDDAASYQRLNSHMNALHLGSQANRLFYLALPPTVYEAVTKNIHESCMSQIGWNRIIVEKPFGRDLQSSDRLSNHISSLFREDQIYRIDHYLGKEMVQNLMVLRFANRIFGPIWNRDNIACVILTFKEPFGTEGRGGYFDEFGIIRDVMQNHLLQMLCLVAMEKPASTNSDDVRDEKVKVLKCISEVQANNVVLGQYVGNPDGEGEATKGYLDDPTVPRGSTTATFAAVVLYVENERWDGVPFILRCGKALNERKAEVRLQFHDVAGDIFHQQCKRNELVIHVQPNEAVYTKMMTKKPGMFFNPEESELDLTYGNRYKNVKLPDAYERLILDVFCGSQMHFVRSDELREAWRIFTPLLHQIELEKPKPIPYIYGSRGPTEADELMKRVGFQYEGTYKWVNPHKL,seq_83e52b12e3e0037b,h2o2 +fold5_WT_idx003103,test,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MRAPSMDRAAVARVGAVASASVCALVAGVVLAQYIFTLKRKTGRKTKIIEMMPEFQKSSVRIKNPTRVEEIICGLIKGGAAKLQIITDFDMTLSRFSYKGKRCPTCHNIIDNCKLVTDECRKKLLQLKEKYYAIEVDPVLTVEEKYPYMVEWYTKSHGLLVQQALPKAKLKEIVAESDVMLKEGYENFFDKLQQHSIPVFIFSAGIGDVLEEVIRQAGVYHPNVKVVSNFMDFDETGVLKGFKGELIHVFNKHDGALRNTEYFNQLKDNSNIILLGDSQGDLRMADGVANVEHILKIGYLNDRVDELLEKYMDSYDIVLVQDESLEVANSILQKIL,seq_20caa04777e10414,h2o2 +fold5_WT_idx003112,test,Cc1ncc(COP(=O)(O)O)c(CN)c1O,MARCERLRGAALRDVLGRAQGVLFDCDGVLWNGERAVPGAPELLERLARAGKAALFVSNNSRRARPELALRFARLGFGGLRAEQLFSSALCAARLLRQRLPGPPDAPGAVFVLGGEGLRAELRAAGLRLAGDPSAGDGAAPRVRAVLVGYDEHFSFAKLREACAHLRDPECLLVATDRDPWHPLSDGSRTPGTGSLAAAVETASGRQALVVGKPSPYMFECITENFSIDPARTLMVGDRLETDILFGHRCGMTTVLTLTGVSRLEEAQAYLAAGQHDLVPHYYVESIADLTEGLED,seq_a7bf5962da095cb4,h2o2 +fold5_MD_idx003119,test,CC(=O)C(=O)[O-],MTKIITSPSKFIQGPDELSRLSAYTERLGKKAFIIADDFVTGLVGKTVEESYAGKETGYQMALFGGECSKPEIERLCEMSKSEEADVVVGIGGGKTLDTAKAVGYYNNIPVIVAPTIASTNAPTSALSVIYKENGEFEEYLMLPLNPTFVIMDTKVIASAPARLLVSGMGDALATYFEARATKRANKTTMAGGRVTEAAIALAKLCYDTQILEGLKAKLAAEKHLVTEAVEKIIEANTYLSGIGFESGGLAAAHAIHNGLTVLEETHHMYHGEKVAFGTLAQLILEDAPKAEIEEVVSFCLSVGLPVTLGDLGVKELNEEKLRKVAELSCAEGETIYNMPFEVTPDLVYAAIVTADSVGRYYKEKWA,seq_806f5119f8d71a09,h2o2 +fold5_MD_idx003120,test,OCC(O)CO,MTKIITSPSKFIQGPDELSRLSAYTERLGKKAFIIADDFVTGLVGKTVEESYAGKETGYQMALFGGECSKPEIERLCEMSKSEEADVVVGIGGGKTLDTAKAVGYYNNIPVIVAPTIASTNAPTSALSVIYKENGEFEEYLMLPLNPTFVIMDTKVIASAPARLLVSGMGDALATYFEARATKRANKTTMAGGRVTEAAIALAKLCYDTQILEGLKAKLAAEKHLVTEAVEKIIEANTYLSGIGFESGGLAAAHAIHNGLTVLEETHHMYHGEKVAFGTLAQLILEDAPKAEIEEVVSFCLSVGLPVTLGDLGVKELNEEKLRKVAELSCAEGETIYNMPFEVTPDLVYAAIVTADSVGRYYKEKWA,seq_806f5119f8d71a09,h2o2 +fold5_MD_idx003125,test,CC(=O)C(=O)[O-],MTKIITSPSKFIQGPDELSRLSAYTERLGKKAFIIADDFVTGLVGKTVEESYAGKETGYQMALFGGECSKPEIERLCEMSKSEEADVVVGIGGGKTLDTAKAVGYYNNIPVIVAPTIASTDAPTSALSVIYKENGEFEEYLMLPLNPTFVIMDTKVIASAPARLLVSGMGDALATYFEARATKRANKTTMAGGRVTEAAIALAKLCYDTQILEGLKAKLAAEKHLVTEAVEKIIEANTYLSGIGSESGGLAAAHAIHNGLTVLEETHHMYHGEKVAFGTLAQLILEDAPKAEIEEVVSFCLSVGLPVTLGDLGVKELNEEKLRKVAELSCAEGETIYNMPFEVTPDLVYAAIVTADSVGRYYKEKWA,seq_4ebe7ff750924168,h2o2 +fold5_MD_idx003126,test,CCC(O)CO,MTKIITSPSKFIQGPDELSRLSAYTERLGKKAFIIADDFVTGLVGKTVEESYAGKETGYQMALFGGECSKPEIERLCEMSKSEEADVVVGIGGGKTLDTAKAVGYYNNIPVIVAPTIASTDAPTSALSVIYKENGEFEEYLMLPLNPTFVIMDTKVIASAPARLLVSGMGDALATYFEARATKRANKTTMAGGRVTEAAIALAKLCYDTQILEGLKAKLAAEKHLVTEAVEKIIEANTYLSGIGSESGGLAAAHAIHNGLTVLEETHHMYHGEKVAFGTLAQLILEDAPKAEIEEVVSFCLSVGLPVTLGDLGVKELNEEKLRKVAELSCAEGETIYNMPFEVTPDLVYAAIVTADSVGRYYKEKWA,seq_4ebe7ff750924168,h2o2 +fold5_WT_idx003130,test,[Ni+2],MKIGIMSDTHDHLPNIRKAIEIFNDENVETVIHCGDFVSLFVIKEFENLNANIIATYGNNDGERCKLKEWLKDINEENIIDDFISVEIDDLKFFITHGHHQSVLEMAIKSGLYDVVIYGHTHERVFEEVDDVLVINPGECCGYLTGIPTIGILDTEKKEYREIVLE,seq_4dbec03b92223e15,h2o2 +fold5_WT_idx003131,test,CCCCCCCCCCCCCCCCOCC(O)COP(=O)([O-])OCC[N+](C)(C)C,MKGKLLKGVLSLGVGLGALYSGTSAQAEASTNQNDTLKVMTHNVYMLSTNLYPNWGQTERADLIGAADYIKNQDVVILNEVFDNSASDRLLGNLKKEYPNQTAVLGRSSGSEWDKTLGNYSSSTPEDGGVAIVSKWPIAEKIQYVFAKGCGPDNLSNKGFVYTKIKKNDRFVHVIGTHLQAEDSMCGKTSPASVRTNQLKEIQDFIKNKNIPNNEYVLIGGDMNVNKINAENNNDSEYASMFKTLNASVPSYTGHTATWDATTNSIAKYNFPDSPAEYLDYIIASKDHANPSYIENKVLQPKSPQWTVTSWFQKYTYNDYSDDYPVEATISMK,seq_b5f843534a0cceeb,h2o2 +fold5_WT_idx003132,test,CCCCCCCCCCCCCCCCOCC(O)COP(=O)([O-])OCC[N+](C)(C)C,MKGKLLKGVLSFGIGLGVLYGGSSVQADTSTDQNNTLKVMTHNVYMLSTNLYPNWGQSQRADLIGAADYIKNQDVVILNEVFDNSASDRLLGNLKKEYPNQTAVLGRSNGNEWDKTLGSYSSSTPEDGGVAIVSKWPIVEKIQYVFAKGCGPDNLSNKGFVYTKIKKNDRFVHVIGTHLQAEDSMCGKTSPASVRTNQLKEIQDFIKNKNIPNDEYVLFGGDMNVNKINAENNSDSEYASMFKTLHASIPSYTGHTATWDATTNSIAKYNFPDSPAEYLDYIIASKDHANPSFIENKVLQPKSPQWTVTSWLKKYTYDDYSDHYPVAATISMK,seq_67ce365a551b1cbe,h2o2 +fold5_WT_idx003133,test,CCCCCCCCCCCCCCCCOCC(O)COP(=O)([O-])OCC[N+](C)(C)C,MKGKLLKGVLSLGVGLGALYSGTSAQAEASTNQNDTLKVMTHNVYMLSTNLYPNWGQTERADLFGAADYIKNQDVVILNEVFDNSASDRLLGNLKKEYPNQTAVLGRSSGSEWDKTLGNYSSSTPEDGGVAIVSKWPIAEKIQYVFAKGCGPDNLSNKGFVYTKIKKNDRFVHVIGTHLQAEDSMCGKTSPASVRTNQLKEIQDFIKNKNIPNNEYVLIGGDMNVNKINAENNNDSEYASMFKTLNASVPSYTGHTATWDATTNSIAKYNFPDSLAEYLDYIIASKDHANPSYIENKVLQPKSPQWTVTSWFKNIRIMITLIIIQVEATISMK,seq_b90b25e682fc31d2,h2o2 +fold5_WT_idx003139,test,N=c1nc(O)c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3O)c2[nH]1,MDGNAPEPRYWEKMRLVAEVLKAVEGPIYIATHVDPDGDAIGSSLGLYRALKALGKEAYWVADPPRFLRFLPKEEEYSDPVEKLPPGATLVALDSAEPSRVVGVPVEGFVINIDHHGTNPRFGHLHVVDPSKAATAQMVKDLIDLLGVEWTAEIATPVLTGILTDTGNFRFANTTPEVLRVAAELLGYGVKLAELTDRLQFRPPSYFRLMGQVLSTVAFHFGGLLVTAHLPEDAGAEEDSDDFVGLIRYVEGSVVSVFLRKREEGVKVSIRSRGGVSAQNIALKLGGGGHVPAAGATLKGLDLDQAYERVLEAVREELTRAGYL,seq_3beab89f08130897,h2o2 +fold5_MD_idx003162,test,OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,MKLNKQNLTQLAPEVKLPAYTLADTRQGIAHIGVGGFHRAHQAYYTDALMNTGEGLDWSICGVGLRSEDRKARDDLAGQDYLFTLYELGDTDDTEVRVIGSISDMLLAEDSAQALIDKLASPEIRIVSLTITEGGYCIDDSNGEFMAHLPQIQHDLAHPSSPKTVFGFICAALTQRRAAGIPAFTVMSCDDLPHNGAVTRKALLAFAALHNAELHDWIKAHVSFPNAMVDRITPMTSTAHRLQLHDEHGIDDAWPVVCEPFVQWVLEDKFVNGRPAWEKVGVQFTDDVTPYEEMKIGLLNGSHLALTYLGFLKGYRFVHETMNDPLFVAYMRAYMDLDVTPNLAPVPGIDLTDYKQTLVDRFSNQAIADQLERVCSDGSSKFPKFTVPTINRLIADGRETERAALVVAAWALYLKGVDENGVSYTIPDPRAEFCQGLVSDDALISQRLLAVEEIFGTAIPNSPEFVAAFERCYGSLRDNGVTTTLKHLLKKPV,seq_73d60b5b64f80fef,h2o2 +fold5_MD_idx003163,test,OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,MKLNKQNLTQLAPEVKLPAYTLADTRQGIAHIGVGGFHRAHQAYYTDALMNTGEGLDWSICGVGLRSEDRKARDDLAGQDYLFTLYELGDTDDTEVRVIGSISDMLLAEDSAQALIDKLASPEIRIVSLTITEGGYCIDDSNGEFMAHLPQIQHDLAHPSSPKTVFGFICAALTQRRAAGIPAFTVMSCDALPHNGAVTRKALLAFAALHNAELHDWIKAHVSFPNAMVDRITPMTSTAHRLQLHDEHGIDDAWPVVCEPFVQWVLEDKFVNGRPAWEKVGVQFTDDVTPYEEMKIGLLNGSHLALTYLGFLKGYRFVHETMNDPLFVAYMRAYMDLDVTPNLAPVPGIDLTDYKQTLVDRFSNQAIADQLERVCSDGSSKFPKFTVPTINRLIADGRETERAALVVAAWALYLKGVDENGVSYTIPDPRAEFCQGLVSDDALISQRLLAVEEIFGTAIPNSPEFVAAFERCYGSLRDNGVTTTLKHLLKKPV,seq_87998a9337466a1e,h2o2 +fold5_MD_idx003167,test,OC[C@@H](O)[C@@H](O)CO,MKLNKQNLTQLAPEVKLPAYTLADTRQGIAHIGVGGFHRAHQAYYTDALMNTGEGLDWSICGVGLRSEDRKARDDLAGQDYLFTLYELGDTDDTEVRVIGSISDMLLAEDSAQALIDKLASPEIRIVSLTITAGGYCIDDSNGEFMAHLPQIQHDLAHPSSPKTVFGFICAALTQRRAAGIPAFTVMSCDNLPHNGAVTRKALLAFAALHNAELHDWIKAHVSFPNAMVDRITPMTSTAHRLQLHDEHGIDDAWPVVCEPFVQWVLEDKFVNGRPAWEKVGVQFTDDVTPYEEMKIGLLNGSHLALTYLGFLKGYRFVHETMNDPLFVAYMRAYMDLDVTPNLAPVPGIDLTDYKQTLVDRFSNQAIADQLERVCSDGSSKFPKFTVPTINRLIADGRETERAALVVAAWALYLKGVDENGVSYTIPDPRAEFCQGLVSDDALISQRLLAVEEIFGTAIPNSPEFVAAFERCYGSLRDNGVTTTLKHLLKKPV,seq_6558e82a2cb99436,h2o2 +fold5_MD_idx003174,test,O=CC(=O)O,MEVGFLGLGIMGKAMSMNLLKNGFKVTVWNRTLSKCDELVEHGASVCESPAEVIKKCKYTIAMLSDPCAALSVVFDKGGVLEQICEGKGYIDMSTVDAETSLKINEAITGKGGRFVEGPVSGSKKPAEDGQLIILAAGDKALFEESIPAFDVLGKRSFYLGQVGNGAKMELIVNMIMGSMMNAFSEGLVLADKSGLSSDTLLDILDLGAMTNPMFKGKGPSMNKSSYPPAFPLKHQQKDMRLALALGDENAVSMPVAAAANEAFKKARSLGLGDLDFSAVIEAVKFSRE,seq_f9b11c070825193e,h2o2 +fold5_WT_idx003185,test,COc1ccc2c(c1)O[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N2O,MAPLLAAAMNHAAAHPGLRSHLVGPNNESFSRHHLPSSSPQSSKRRCNLSFTTRSARVGSQNGVQMLSPSEIPQRDWFPSDFTFGAATSAYQIEGAWNEDGKGESNWDHFCHNHPERILDGSNSDIGANSYHMYKTDVRLLKEMGMDAYRFSISWPRILPKGTKEGGINPDGIKYYRNLINLLLENGIEPYVTIFHWDVPQALEEKYGGFLDKSHKSIVEDYTYFAKVCFDNFGDKVKNWLTFNEPQTFTSFSYGTGVFAPGRCSPGLDCAYPTGNSLVEPYTAGHNILLAHAEAVDLYNKHYKRDDTRIGLAFDVMGRVPYGTSFLDKQAEERSWDINLGWFLEPVVRGDYPFSMRSLARERLPFFKDEQKEKLAGSYNMLGLNYYTSRFSKNIDISPNYSPVLNTDDAYASQEVNGPDGKPIGPPMGNPWIYMYPEGLKDLLMIMKNKYGNPPIYITENGIGDVDTKETPLPMEAALNDYKRLDYIQRHIATLKESIDLGSNVQGYFAWSLLDNFEWFAGFTERYGIVYVDRNNNCTRYMKESAKWLKEFNTAKKPSKKILTPA,seq_910557ca66ce9cab,nitrite +fold5_MD_idx003186,test,CC(C)[C@H](C(=O)O)[C@@H](O)C(=O)O,MGFTVALIQGDGIGPEIVSKSKRILAKINELYSLPIEYIEVEAGDRALARYGEALPKDSLKIIDKADIILKGPVGESAADVVVKLRQIYDMYANIRPAKSIPGIDTKYGNVDILIVRENTEDLYKGFEHIVSDGVAVGMKIITRFASERIAKVGLNFALRRRKKVTCVHKANVMRITDGLFAEACRSVLKGKVEYSEMYVDAAAANLVRNPQMFDVIVTENVYGDILSDEASQIAGSLGIAPSANIGDKKALFEPVHGAAFDIAGKNIGNPTAFLLSVSMMYEGMYELSNDDRYIKASRALENAIYLVYKERKALTPDVGGNATTDDLINEIYNKLG,seq_6b1d9972e5717fb4,nitrite +fold5_MD_idx003192,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MKVAVLPGDGIGPEVTEAALKVLRALDEAEGLGLAYEVFPFGGAAIDAFGEPFPEPTRKGVEEAEAVLLGSVGGPKWDGLPRKIRPETGLLSLRKSQDLFANLRPAKVFPGLERLSPLKEEIARGVDVLIVRELTGGIYFGEPRGMSEAEAWNTERYSKPEVERVARVAFEAARKRRKHVVSVHKANVLEVGEFWRKTVEEVGRGYPDVALEHQYVDAMAMHLVRSPARFDVVVTGNIFGDILSDLASVLPGSLGLLPSASLGRGTPVFEPVHGSAPDIAGKGIANPTAAILSAAMMLEHAFGLVELARKVEDAVAKALLETPPPDLGGSAGTEAFTATVLRHLA,seq_c85d7eda635b9bcd,h2o2 +fold5_MD_idx003197,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MKVAVLPGDGIGPEVTEAALKVLRALDEAEGLGLAYEVFPFGGAAIDAFGEPFPEETRKGVEEAEAVLLGSVGGPKWDGLPRKIRPETGLLSLRKSQDLFANLRPAKVFPGLERLSPLKEEIARGVDVLIVRELTGGIYFGEPRGMSEAEAWNTERYSKPEVERVARVAFEAARKRRKHVVSVDKANVLEVGEFWRKTVEEVGRGYPDVALEHQYVDAMAMHLVRSPARFDVVVTGNIFGDILSDLASVLPGSLGLLPSASLGRGTPVFEPVHGSAPDIAGKGIANPTAAILSAAMMLEHAFGLVELARKVEDAVAKALLETPPPDLGGSAGTEAFTATVLRHLA,seq_def10568881af9cc,h2o2 +fold5_MD_idx003198,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSYQIAVLAGDGIGPEVMAEARKVLKAVEARFGLNIEYTEYDVGGIAIDNHGCPLPEATLKGCEAADAILFGSVGGPKWEKLPPNEQPERGALLPLRGHFELFCNLRPAKLHDGLEHMSPLRSDISARGFDVLCVRELTGGIYFGKPKGRQGEGESEEAFDTMRYSRREISRIARIAFEAARGRRKKVTSVDKANVLACSVLWRQVVEEVAVDFPDVELEHIYIDNATMQLLRRPDEFDVMLCSNLFGDILSDEIAMLTGSMGLLASASMNSTGFGLFEPAGGSAPDIAGKGIANPIAQILSAALMLRHSLKQEEAASAIERAVTKALNSGYLTGELLSSDQRHKAKTTVQMGDFIADAVKAGV,seq_53ae4a3ec66074c8,h2o2 +fold5_MD_idx003203,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MEKIYYDADISIQPLADKRIAVIGYGSQGHAHAQNLRDSGFDVVIGLPPGLDWAKAEADGFRVMAVGEAVEESDVIMILLPDERQPAVYEREIRPYLTAGKALAFAHGFNIHFSQIQPPKDVDVFMVAPKGPGHLVRRVYEAGGGVPALIAVHQDASGQAKDLALAYARGIGAGRAGILTTTFREETETDLFGEQAVLCGGLSALIKAGFETLVEAGYQPEIAYFECLHEMKLIVDLIYEGGLEYMRYSISDTAQWGDFTSGPRIINEETKKEMRRILADIQSGAFAKSWILENQANRPMFNAINRRELEHPIEVVGRKLRSMMPFIKAKRPGDDRVPATADRA,seq_7f6dcb564362fcaa,h2o2 +fold5_MD_idx003204,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MEKIYYDADISIQPLADKRIAVIGYGSQGHAHAQNLRDSGFDVVIGLPPGLDWAKAEADGFRVMAVGEAVEESDVIMILLPDERQPAVYEREIRPYLTAGKALAFAHGFNIHFSQIQPPKDVDVFMVAPKGPGHLVRRVYEAGGGVPALIAVHQDASGQAKDLALAYARGIGAGRAGILTTTFREETETDLFGEQAVLCGGLSALIKAGFETLVEAGYQPEIAYFECLHEMKLIVDLIYEGGLEYMRYSISDTAQWGDFTSGPRIINEETKKEMRRILADIQSGAFAKSWILENQANRPMFNAINRRELEHPIEVVGRKLRSMMPFIKAKRPGDDRVPATADRA,seq_7f6dcb564362fcaa,h2o2 +fold5_WT_idx003204,test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seq_d3d2e125d03f7c0d,h2o2 +fold5_WT_idx003209,test,OC[C@H]1O[C@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O,MKAVIVFCLMALSIVDAAWKPLPENLKEDLIVYQVYPRSFKDSNGDGIGDIEGIKEKLDHFLEMGVDMFWLSPIYPSPMVDFGYDISNYTDVHPIFGTISDLDNLVSAAHEKGLKIILDFVPNHTSDQHEWFQLSLKNIEPYNNYYIWHPGKIVNGKRVPPTNWVGVFGGSAWSWREERQAYYLHQFAPEQPDLNYYNPVVLDDMQNVLRFWLRRGFDGFRVDALPYICEDMRFLDEPLSGETNDPNKTEYTLKIYTHDIPETYNVVRKFRDVLDEFPQPKHMLIEAYTNLSMTMKYYDYGADFPFNFAFIKNVSRDSNSSDFKKLVDNWMTYMPPSGIPNWVPGNHDQLRLVSRFGEEKARMITTMSLLLPGVAVNYYGDEIGMSDTYISWEDTQDPQGCGAGKENYQTMSRDPARTPFQWDDSVSAGFSSSSNTWLRVNENYKTVNLAAEKKDKNSFFNMFKKFASLKKSPYFKEANLNTRMLNDNVFAFSRETEDNGSLYAILNFSNEEQIVDLKAFNNVPKKLNMFYNNFNSDIKSISNNEQVKVSALGFFILISQDAKFGNF,seq_d3d2e125d03f7c0d,h2o2 +fold5_WT_idx003212,test,[Mn+2],MATKIVLVGAGSAQFGYGTLGDIFQSRALYGSEIILHDINPVALAVTEKTAKDFLAKEDLPFIVSATTDRRTALRGAEFVIISIEVGDRFALWDLDWQIPQQYGIQQVYGENGGPGGLFHSLRIIPPILDICADVADICPDAWIFNYSNPMSRICTTVHRRFPELNFVGMCHEIASLERYLPEMLNTSFDNLSLRAGGLNHFSVLLDARYKDSGKDAYADVRAKAPDYFASLPGYSDILAYTRQHGKLVDTEGSTERHALGGKDSSYPWADRTLFKEILEKFHCMPITVDSHFGEYISWAGEVSDHRGILDFYTFYRNYLGGVQPKIELKLKERVVSIMEGILTDSGYEEAAVNIPNRGFIKQLPEFIAVEVPAIIDRKGVHGIQVDIPPGIGGLLSNQIAIHDLTAEAIIAGSRDLVIQALLVDSVNNQCRAIPELVDVMISRQQPWLNYLK,seq_37c87c1c10c9e400,h2o2 +fold5_MD_idx003216,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSKKFNGKVCLVTGAGGNIGLATALRLAEEGTAIALLSRNREALEKAEASVREKGVEARSYVCDVTSEEAVIGTVDSVVRDFGKIDFLFNNAGYQGAFAPVQDYPSDDFARVLTINVTGAFHVLKAVSRQMITQNYGRIVNTASMAGVKGPPNMAAYGTSKGAIIALTETAALDLAPYNIRVNAISPGYMGPGFMWERQVELQAKVGSQYFSTDPKVVAQQMIGSVPMRRYGDINEIPGVVAFLLGDDSSFMTGVNLPIAGG,seq_84fd594fb81bed96,h2o2 +fold5_WT_idx003217,test,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,MGRIKSSSGRCSTARLEAVAVLVVVFGVASSSLRGCIAQQSGGGLTRGSFPEGFVFGTASAAYQYEGAVKEDGRGQTIWDTFAHTFGKITDFSNADVAVDQYHRFEEDIQLMADMGMDAYRFSIAWSRIYPNGVGQVNQAGIDHYNKLIDALLAKGIQPYVTLYHWDLPQALEDKYKGWLDRQIVDDFAAYAETCFREFGDRVKHWITLNEPHTVAIQGYDAGLQAPGRCSVLLHLYCKAGNSGTEPYVVAHHFILAHAAAASIYRTKYKATQNGQLGIAFDVMWFEPMSNTTIDIEAAKRAQEFQLGWFADPFFFGDYPATMRARVGERLPRFTADEAAVVKGALDFVGINHYTTYYTRHNNTNIIGTLLNNTLADTGTVSLPFKNGKPIGDRANSIWLYIVPRGMRSLMNYVKERYNSPPVYITENGMDDSNNPFISIKDALKDSKRIKYHNDYLTNLAASIKEDGCDVRGYFAWSLLDNWEWAAGYSSRFGLYFVDYKDNLKRYPKNSVQWFKALLKT,seq_2af6261b1e6885ff,h2o2 +fold5_WT_idx003222,test,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,MAARRANCALVLVLALALLAARDAGAAAVPKPNWLGGLSRAAFPKRFVFGTATSAYQVEGMAASGGRGPSIWDAFAHTPGNVAGNQNGDVATDQYHRYKEDVNLMKSLNFDAYRFSISWSRIFPDGEGRVNQEGVAYYNNLINYLLQKGITPYVNLYHYDLPLALEKKYGGWLNAKMADLFTEYADFCFKTFGNRVKHWFTFNEPRIVALLGYDQGTNPPKRCTKCAAGGNSATEPYIVAHNFLLSHAAAVARYRTKYQAAQQGKVGIVLDFNWYEALSNSTEDQAAAQRARDFHIGWYLDPLINGHYPQIMQDLVKDRLPKFTPEQARLVKGSADYIGINQYTASYMKGQQLMQQTPTSYSADWQVTYVFAKNGKPIGPQANSNWLYIVPWGMYGCVNYIKQKYGNPTVVITENGMDQPANLSRDQYLRDTTRVHFYRSYLTQLKKAIDEGANVAGYFAWSLLDNFEWLSGYTSKFGIVYVDFNTLERHPKASAYWFRDMLKH,seq_84330cb906514faf,h2o2 +fold5_MD_idx003224,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MTANPSLVLNKIDDISFETYDAPEISEPTDVLVQVKKTGICGSDIHFYAHGRIGNFVLTKPMVLGHESAGTVVQVGKGVTSLKVGDNVAIEPGIPSRFSDEYKSGHYNLCPHMAFAATPNSKEGEPNPPGTLCKYFKSPEDFLVKLPDHVSLELGALVEPLSVGVHASKLGSVAFGDYVAVFGAGPVGLLAAAVAKTFGAKGVIVVARYDNKLKMAKDIGAATHTFNSKTGGSEELIKAFGGNVPNVVLECTGAEPCIKLGVDAIAPGGRFVQVGNAAGPVSFPITVFAMKELTLFGSFRYGFNDYKTAVGIFDTNYQNGRENAPIDFEQLITHRYKFKDAIEAYDLVRAGKGAVKCLIDGPE,seq_985b7e3b2fefb16d,d-tyrosinol +fold5_MD_idx003230,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MTANPSLVLNKIDDISFETYDAPEISEPTDVLVQVKKTGICGSDIHFYAHGRIGNFVLTKPMVLGHESAGTVVQVGKGVTSLKVGDNVAIEPGIPSRFSDEYKSGHYNLCPHMAFAATPNSKEGEPNPPGTLCKYFKSPEDFLVKLPDHVSLELGALVEPLSVGVHASKLGSVAFGDYVAVFGAGPVGLLAAAVAKTFGAKGVIVVARSDNKLKMAKDIGAATHTFNSKTGGSEELIKAFGGNVPNVVLECTGAEPCIKLGVDAIAPGGRFVQVGNAAGPVSFPITVFAMKELTLFGSFRYGFNDYKTAVGIFDTNYQNGRENAPIDFEQLITHRYKFKDAIEAYDLVRAGKGAVKCLIDGPE,seq_ee44a7a3fd1bff2f,reduced glutathione +fold5_MD_idx003238,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MTANPSLVLNKIDDISFETYDAPEISEPTDVLVQVKKTGICGSDIHFYAHGRIGNFVLTKPMVLGHESAGTVVQVGKGVTSLKVGDNVAIEPGIPSRFSDEYKSGHYNLCPHMAFAATPNSKEGEPNPPGTLCKYFKSPEDFLVKLPDHVSLELGALVEPLSVGVHASKLGSVAFGDYVAVFGAGPVGLLAAAVAKTFGAKGVIVVDISDNKLKMAKDIGAATHTFNSKTGGSEELIKAFGGNVPNVVLECTGAEPCIKLGVDAIAPGGRFVQVGNAAGPVSFPITVFAMKELTLFGSFRYGFNDYKTAVGIFDTNYQNGRENAPIDFEQLITHRYKFKDAIEAYDLVRAGKGAVKCLIDGPE,seq_8331d1df90511ca4,h2o2 +fold5_MD_idx003241,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSPVSDPKKNNSFVLQKQDEISFEDRPVPVAGPGQVIVNIKATGICGSDVHYWTHGRIGHFVCNGPMVLGHESAGIVTSLGEGVIDLKVGDRVALEPGVPCGRCEMCKIGKYNLCPDMAFAATPPYDGTLCDYYRHSADFCYKLPDNVSLEEGALIEPLSVGIHAARRGEVRLGDRVFVFGAGPVGLLTAAAARAAGASHITMAARSESRLKFAKSYIADETVHMTSKPPRDVDTNEFAKAEAEKLFQSGITPANVVFDCTGVEVCVQMSVYLVKNNGKIILVGMGASVQSISVADVSAREVDVRGVMRYCNTYPTAIEVLASEKVDLKSLITHRYKFEDSIKAFQHVKEGREGTIKVVITNE,seq_8ad2e8ec2ea79521,h2o2 +fold5_MD_idx003246,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSPVSDPKKNNSFVLQKQDEISFEDRPVPVAGPGQVIVNIKATGICGSDVHYWTHGRIGHFVCNGPMVLGHESAGIVTSLGEGVIDLKVGDRVALEPGVPCGRCEMCKIGKYNLCPDMAFAATPPYDGTLCDYYRHSADFCYKLPDNVSLEEGALIEPLSVGIHAARRGEVRLGDRVFVFGAGPVGLLTAAAARAAGASHITMAAISESRLKFAKSYIADETVHMTSKPPRDVDTNEFAKAEAEKLFQSGITPANVVFDCTGVEVCVQMSVYLVKNNGKIILVGMGASVQSISVADVSAREVDVRGVMRYCNTYPTAIEVLASEKVDLKSLITHRYKFEDSIKAFQHVKEGREGTIKVVITNE,seq_2ab2044a969949ac,l-tryptophan +fold5_MD_idx003249,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MYRLLNKTAVITGGNSGIGLATAKRFVAEGAYVFIVDRRRKELEQAAAEIGRNVTAVKADVTKLEDLDRLYAIVREQRGSIDVLFANSGAIEQKTLEEITPEHYDRTFDVNVRGLIFTVQKALPLLRDGGSVILTSSVAGVLGLQAHDTYSAAKAAVRSLARTWTTELKGRSIRVNAVSPGAIDTPIIENQVSTQEEADELRAKFAAATPLGRVGRPEELAAAVLFLASDDSSYVAGIELFVDGGLTQV,seq_f92be78c982f0391,l-tryptophan +fold5_WT_idx003254,test,[Ca+2],MKKLTFLLLCVLCTLSLQAQKQFTLASPDGNLKTTITIGDRLTYDITCNGRQILTPSPISMTLDNGTVWGENAKLSGTSRKSVDEMIPSPFYRASELRNHYNGLTLRFKKDWNVEFRAYNDGIAYRFVNQGKKPFRVVTEVSDYCFPSDMTASVPYVKSGKDGDYNSQFFNSFENTYTTDKLSKLNKQRLMFLPLVVDAGDGVKVCITESDLENYPGLYLSASEGANRLSSMHAPYPKRTVQGGHNQLQMLVKEHEDYIAKVDKPRNFPWRIAVVTTTDKDLAATNLSYLLGAPSRMSDLSWIKPGKVAWDWWNDWNLDGVDFVTGVNNPTYKAYIDFASANGIEYVILDEGWAVNLQADLMQVVKEIDLKELVDYAASKNVGIILWAGYHAFERDMENVCRHYAEMGVKGFKVDFMDRDDQEMTAFNYRAAEMCAKYKLILDLHGTHKPAGLNRTYPNVLNFEGVNGLEQMKWSSPSVDQVKYDVMIPFIRQVSGPMDYTQGAMRNASKGNYYPCYSEPMSQGTRCRQLALYVVFESPFNMLCDTPSNYMREPESTAFIAEIPTVWDESIVLDGKMGEYIVTARRKGDVWYVGGITDWSARDIEVDCSFLGDKSYHATLFKDGVNAHRAGRDYKCESFPIKKDGKLKVHLAPGGGFALKIK,seq_f265fb5c8c675b9d,l-tryptophan +fold5_WT_idx003261,test,O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1,MRKLYHGACYYPELWDEETIQQDIDIMREVGVNVVRIGEFAWSVMEPEEGKIDVGFFKEIIARLYDSGIETIMCTPTPTPPIWFSHGRPERMHANEKREIMGHGSRQHACTNNPYFRKKAAIITTAIAKELGRLPGLIGWQLDNEFKCHVAECMCETCLRLWHDWLKNRYGVIERLNEAWGTDVWSETYQTFEQVPQPGPAPFLHHASLRTMYQLFSMEMIASFADEQAKIIRCYSDAPITHNGSVMFSVDNERMFQNLDFASYDTYASQENASAFLLNCDLWRNLKQGRPFWILETSPSYAASLESSAYPHADGYLQAEAVSSYALGSQGFCYWLWRQQRSGSEISHGSVLSAWGEPTIGYQNVLAVERARKEIEPIILSTEPVQAEAAMTYSDRAKAFIKTEPHRGLRHRSLVTHFYERILNTGIHRDLIPEGAPLDGYRLLFTPFVPYLSSEFIKKASAFAEAGGIWITGPLTGGRTCEHTIHTDCGLGELEKTSGIKTLFTFPMNENVNTGKAFGITAPLGLWSAVFDTESGNTLGTVEAGPGAGHAFLTERNYGEGKIVMLGSLPSGKEGDAMLEALVRHYAEEAVISSRSDVTPGTIVAPRIGENGLVWIVVNMDGKGGSVTLPESGTDLLTHRLEKAGRLAVGPHEYRVIQFDNHS,seq_cfd5ac3d6dbb3820,l-tryptophan +fold5_MD_idx003266,test,O=C(O)[C@H](O)COP(=O)(O)O,MAKVSLEKDKIKFLLVEGVHQKALESLRAAGYTNIEFHKGALDDEQLKESIRDAHFIGLRSRTHLTEDVINAAEKLVAIGCFCIGTNQVDLDAAAKRGIPVFNAPFANTRAVAELVIGELLLLLRGVPEANAKAHRGVWNKLAAGSFEARGKKLGIIGYGHIGTQLGILAESLGMYVYFYDIENKLPLGNATQVQHLSDLLNMSDVVSLHVPENPSTKNMMGAKEISLMKPGSLLINASRGTVVDIPALCDALASKHLAGAAIDVFPTEPATNSDPFTSPLCEFDNVLLTPHIGGSTQEAQENIGLEVAGKLIKYSDNGSTLSAVNFPEVSLPLHGGRRLMHIHENRPGVLTALNKIFAEQGVNIAAQYLQTSAQMGYVVIDIEADEDVAEKALQAMKAIPGTIRARLLY,seq_dba97b440aa73000,l-tryptophan +fold5_MD_idx003281,test,O=C(O)[C@H](O)COP(=O)(O)O,MAKVSLEKDKIKFLLVEGVHQKALESLRAAGYTNIEFHKGALDDEQLKESIRDAHFIGLRSRTHLTEDVINAAEKLVAIGCFCIGTNQVDLDAAAKRGIPVFNAPFSNTRSVAELVIGELLLLLRGVPEANAKAHRGVWNKLAAGSFEARGKKLGIIGYGHIGTQLGILAESLGMYVYFYDIENKLPLGNATQVQHLSDLLNMSDVVSLHVPENPSTKNMMGAKEISLMKPGSLLINASRGTVVDIPALCDALASKHLAGAAIDVFPTEPATNSDPFTSPLCEFDNVLLTPHIGGSTQEAQENIGLEVAGALIKYSDNGSTLSAVNFPEVSLPLHGGRRLMHIHENRPGVLTALNKIFAEQGVNIAAQYLQTSAQMGYVVIDIEADEDVAEKALQAMKAIPGTIRARLLY,seq_ff312dc55b9e09d4,"3-(2,3-dihydroxyphenyl)propanoate" +fold5_WT_idx003282,test,C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O,MKKRKILSLIAFLCISFIANAQQKLTSPDNNLVMTFQVDSKGAPTYELTYKNKVVIKPSTLGLELKKEDNTRTDFDWVDRRDLTKLDSKTNLYDGFEVKDTQTATFDETWQPVWGEEKEIRNHYNELAVTLYQPMNDRSIVIRFRLFNDGLGFRYEFPQQKSLNYFVIKEEHSQFGMNGDHIAFWIPGDYDTQEYDYTISRLSEIRGLMKEAITPNSSQTPFSQTGVQTALMMKTDDGLYINLHEAALVDYSCMHLNLDDKNMVFESWLTPDAKGDKGYMQTPCNTPWRTIIVSDDARNILASRITLNLNEPCKIADAASWVKPVKYIGVWWDMITGKGSWAYTDELTSVKLGETDYSKTKPNGKHSANTANVKRYIDFAAAHGFDAVLVEGWNEGWEDWFGNSKDYVFDFVTPYPDFDVKEIHRYAARKGIKMMMHHETSASVRNYERHMDKAYQFMADNGYNSVKSGYVGNIIPRGEHHYGQWMNNHYLYAVKKAADYKIMVNAHEATRPTGICRTYPNLIGNESARGTEYESFGGNKVYHTTILPFTRLVGGPMDYTPGIFETHCNKMNPANNSQVRSTIARQLALYVTMYSPLQMAADIPENYERFMDAFQFIKDVALDWDETNYLEAEPGEYITIARKAKDTDDWYVGCTAGENGHTSKLVFDFLTPGKQYIATVYADAKDADWKENPQAYTIKKGILTNKSKLNLHAANGGGYAISIKEVKDKSEAKGLKRL,seq_0b30c7fffbad962e,"3-(2,3-dihydroxyphenyl)propanoate" +fold5_MD_idx003284,test,O=C(O)[C@H](O)COP(=O)(O)O,MAKVSLEKDKIKFLLVEGVHQKALESLRAAGYTNIEFHKGALDDEQLKESIRDAHFIGLRSRTHLTEDVINAAEKLVAIGCFCIGTNQVDLDAAAKRGIPVFNAPFSNTRSVAELVIGELLLLLRGVPEANAKAHRGVWNKLAAGSFEARGKKLGIIGYGHIGTQLGILAESLGMYVYFYDIENKLPLGNATQVQHLSDLLNMSDVVSLHVPENPSTKNMMGAKEISLMKPGSLLINASRGTVVDIPALCDALASKHLAGAAIDVFPTEPATNSDPFTSPLCEFDNVLLTPHIGGSTQEAQENIGLEVAGKLIKYSDNGSTLSAVNFPEVSLPLHGGRRLMHIHEARPGVLTALNKIFAEQGVNIAAQYLQTSAQMGYVVIDIEADEDVAEKALQAMKAIPGTIRARLLY,seq_28ffdeeb55f75e13,catechol +fold5_WT_idx003296,test,OC1OC[C@@H](O[C@@H]2OC[C@@H](O[C@@H]3OC[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,MMTRTAILTALAALLPTATWAQDNQTYANYSSQSQPDLFPRTVATIDLSFPDCENGPLSTNLVCNTSADPWARAEALVSLFTLEELINNTQNTAPGVPRLGLPQYQVWNEALHGLDRANFSDSGEYSWATSFPMPILSMASFNRTLINQIASIIATQARAFNNAGRYGLDSYAPNINGFRSPLWGRGQETPGEDAFFLSSAYAYEYITGLQGGVDPEHVKIVATAKHFAGYDLENWGNVSRLGSNAIITQQDLSEYYTPQFLASARYAKTRSLMCSYNAVNGVPSCSNSFFLQTLLRESFNFVDDGYVSSDCDAVYNVFNPHGYALNQSGAAADSLLAGTDIDCGQTMPWHLNESFYERYVSRGDIEKSLTRLYANLVRLGYFDGNNSVYRNLNWNDVVTTDAWNISYEAAVEGITLLKNDGTLPLSKKVRSIALIGPWANATVQMQGNYYGTPPYLISPLEAAKASGFTVNYAFGTNISTDSTQWFAEAISAAKKSDVIIYAGGIDNTIEAEGQDRTDLKWPGNQLDLIEQLSKVGKPLVVLQMGGGQVDSSSLKANKNVNALVWGGYPGQSGGAALFDILTGKRAPAGRLVSTQYPAEYATQFPANDMNLRPNGSNPGQTYIWYTGTPVYEFGHGLFYTEFQESAAAGTNKTSTLDILDLVPTPHPGYEYIELVPFLNVTVDVKNVGHTPSPYTGLLFANTTAGPKPYPNKWLVGFDRLATIHPAKTAQVTFPVPLGAIARADENGNKVIFPGEYELALNNERSVVVSFSLTGNAATLENWPVWEQAVPGVLQQ,seq_733deeb2f3d732c3,l-cysteine +fold5_MD_idx003302,test,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O,MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWGCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMKPGLCLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ,seq_93b3c4e39af69f27,quercetin +fold5_MD_idx003305,test,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O,MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWLFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ,seq_941bb86db8c20aa2,quercetin +fold5_MD_idx003316,test,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSGPQFMKPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ,seq_bc5de668d4cc7050,arachidonate +fold5_WT_idx003320,test,O=C[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO,MQLSFILTSSVFILLLEFVKASVISNPFKPNGNLKFKRGGGHNVAWDYDNNVIRGVNLGGWFVLEPYMTPSLFEPFQNGNDQSGVPVDEYHWTQTLGKEAASRILQKHWSTWITEQDFKQISNLGLNFVRIPIGYWAFQLLDNDPYVQGQVQYLEKALGWARKNNIRVWIDLHGAPGSQNGFDNSGLRDSYNFQNGDNTQVTLNVLNTIFKKYGGNEYSDVVIGIELLNEPLGPVLNMDKLKQFFLDGYNSLRQTGSVTPVIIHDAFQVFGYWNNFLTVAEGQWNVVVDHHHYQVFSGGELSRNINDHISVACNWGWDAKKESHWNVAGEWSAALTDCAKWLNGVNRGARYEGAYDNAPYIGSCQPMLDISQWSDEHKTDTRRYIEAQLDAFEYTGGWVFWSWKTENAPEWSFQTLTYNGLFPQPVTDRQFPNQCGFH,seq_d982876674d17a70,3-methylgentisate +fold5_MD_idx003324,test,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTCIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ,seq_0d0baebb324a69b1,3-isopropylgentisate +fold5_WT_idx003333,test,O=[N+]([O-])c1ccc(O[C@@H]2OC[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1,MKLPTLGKCVVRTLMGAVALGAISVNAQTLSSNSTGTNNGFYYTFWKDSGDASMTLLSGGRYQSSWGNSTNNWVGGKGWNPGNNSRVISYSGSYGVDSSQNSYLALYGWTRSPLIEYYVIESYGSYNPASCSGGTDYGSFQSDGATYNVRRCQRVNQPSIDGTQTFYQYFSVRNPKKGFGNISGTITFANHVNFWASKGLNLGNHNYQVLATEGYQSRGSSDITVSEGTSGGGTSSVGGASSSVNSSTGGGSSGGITVRARGANGSEHINLRVGGAVVANWTLGTSFQNYLYSGNASGDIQVQFDNDASGRDVVVDYIIVNGETRQAEDMEHNSAVYANGRCGGGSYSENMHCNGEIGFGYTYDCFSGNCSGGNGGSNSSAGNSSSGNTGGGGSNCSGYVGITFDDGPNSNTATLVNLLRQNNLTPVTWFNQGNNVASNAHLMSQQLSVGEVHNHSYTHPHMTSWTYQQVYDELNRTNQAIQNAGAPKPTLFRPPYGELNSTIQQAAQALGLRVVTWDVDSQDWNGASAAAIANAANQLQNGQVILMHDGSYTNTNSAIAQIATNLRAKGLCPGRIDPNTGRAVAPSSSGGSSSVALSSSSRSSSSAGGNTGGNCQCNWWGTFYPLCQTQTSGWGWENSRSCISTSTCNSQGTGGGGVVCN,seq_8f2aa83e7a119af0,l-tryptophan +fold5_MD_idx003334,test,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSWPQFMRPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ,seq_0d69a9015c26cac2,l-tryptophan +fold5_WT_idx003347,test,N[C@@H](CCSC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O)C(=O)O,MNTGEMKINWVSRYMPLLNKIAEEYSREKPLSGFTVGMSIHLEAKTAYLAITLSKLGAKVVITGSNPLSTQDDVAEALRSKGITVYARRTHDESIYRENLMKVLDERPDFIIDDGGDLTVISHTEREEVLENLKGVSEETTTGVRRLKALEETGKLRVPVIAVNDSKMKYLFDNRYGTGQSTWDAIMRNTNLLVAGKNVVVAGYGWCGRGIALRAAGLGARVIVTEVDPVKAVEAIMDGFTVMPMKEAVKIADFVITASGNTDVLSKEDILSLKDGAVLANAGHFNVEIPVRVLEEIAVEKFEARPNVTGYTLENGKTVFLLAEGRLVNLAAGDGHPVEIMDLSFALQIFAVLYLLENHRKMSPKVYMLPDEIDERVARMKLDSLGVKIDELTEKQRRYLRSWQ,seq_0b5f215cad8e74a1,l-tryptophan +fold5_WT_idx003353,test,N[C@@H](CS)C(O)=NCC(=O)O,MFLLPLPAAARVAVRHLSVKRLWAPGPAAADMTKGLVLGIYSKEKEEDEPQFTSAGENFNKLVSGKLREILNISGPPLKAGKTRTFYGLHEDFPSVVVVGLGKKTAGIDEQENWHEGKENIRAAVAAGCRQIQDLEIPSVEVDPCGDAQAAAEGAVLGLYEYDDLKQKRKVVVSAKLHGSEDQEAWQRGVLFASGQNLARRLMETPANEMTPTKFAEIVEENLKSASIKTDVFIRPKSWIEEQEMGSFLSVAKGSEEPPVFLEIHYKGSPNASEPPLVFVGKGITFDSGGISIKAAANMDLMRADMGGAATICSAIVSAAKLDLPINIVGLAPLCENMPSGKANKPGDVVRARNGKTIQVDNTDAEGRLILADALCYAHTFNPKVIINAATLTGAMDIALGSGATGVFTNSSWLWNKLFEASIETGDRVWRMPLFEHYTRQVIDCQLADVNNIGKYRSAGACTAAAFLKEFVTHPKWAHLDIAGVMTNKDEVPYLRKGMAGRPTRTLIEFLFRFSQDSA,seq_e17536b37815379b,l-tryptophan +fold5_WT_idx003355,test,CSCC[C@H](N)C(O)=NCC(=O)O,MFLLPLPAAARVAVRHLSVKRLWAPGPAAADMTKGLVLGIYSKEKEEDEPQFTSAGENFNKLVSGKLREILNISGPPLKAGKTRTFYGLHEDFPSVVVVGLGKKTAGIDEQENWHEGKENIRAAVAAGCRQIQDLEIPSVEVDPCGDAQAAAEGAVLGLYEYDDLKQKRKVVVSAKLHGSEDQEAWQRGVLFASGQNLARRLMETPANEMTPTKFAEIVEENLKSASIKTDVFIRPKSWIEEQEMGSFLSVAKGSEEPPVFLEIHYKGSPNASEPPLVFVGKGITFDSGGISIKAAANMDLMRADMGGAATICSAIVSAAKLDLPINIVGLAPLCENMPSGKANKPGDVVRARNGKTIQVDNTDAEGRLILADALCYAHTFNPKVIINAATLTGAMDIALGSGATGVFTNSSWLWNKLFEASIETGDRVWRMPLFEHYTRQVIDCQLADVNNIGKYRSAGACTAAAFLKEFVTHPKWAHLDIAGVMTNKDEVPYLRKGMAGRPTRTLIEFLFRFSQDSA,seq_e17536b37815379b,l-tryptophan +fold5_WT_idx003363,test,N=C(N)NCCC[C@H](N)C(O)=NCC(=O)O,MATLRVSSLFASSSSSLHSNPSVFTKYQSSPKWAFSFPVTPLCSKRSKRIVHCIAGDTLGLTRPNESDAPKISIGAKDTAVVQWQGDLLAIGATENDMARDENSKFKNPLLQQLDSELNGLLSAASSEEDFSGKSGQSVNLRFPGGRITLVGLGSSASSPTSYHSLGQAAAAAAKSSQARNIAVALASTDGLSAESKINSASAIATGVVLGSFEDNRFRSESKKSTLESLDILGLGTGPEIERKIKYAEHVCAGVILGRELVNAPANIVTPAVLAEEAKKIASTYSDVISVNILDAEQCKELKMGAYLAVAAAATENPPYFIHLCFKTPTKERKTKLALVGKGLTFDSGGYNLKVGAGSRIELMKNDMGGAAAVLGAAKALGEIRPSRVEVHFIVAACENMISAEGMRPGDIVTASNGKTIEVNNTDAEGRLTLADALIYACNQGVEKIIDLATLTGAIMVALGPSVAGAFTPNDDLAREVVEAAEASGEKLWRMPMEESYWESMKSGSGDMINTGPGNGGAITGALFLKQFVDEKVQWLHLDVAGPVWSDEKKNATGYGVSTLVEWVLRN,seq_dfea621eba0bc474,l-tryptophan +fold5_MD_idx003365,test,CCO,MGHPEEVDVIVCGGGPAGCVVAGRLAYADPTLKVMLIEGGANNRDDPWVYRPGIYVRNMQRNGINDKATFYTDTMASSYLRGRRSIVPCANILGGGSSINFQSYTRASASDWDDFKTEGWTCKDLLPLMKRLENYQKPCNNDTHGYDGPIAISNGGQIMPVAQDFLRAAHAIGVPYSDDIQDLTTAHGAEIWAKYINRHTGRRSDAATAYVHSVMDVQDNLFLRCNARVSRVLFDDNNKAVGVAYVPSRNRTHGGKLHETIVKARKMVVLSSGTLGTPQILERSGVGNGELLRQLGIKIVSDLPGVGEQYQDHYTTLSIYRVSNESITTDDFLRGVKDVQRELFTEWEVSPEKARLSSNAIDAGFKIRPTEEELKEMGPEFNELWNRYFKDKPDKPVMFGSIVAGAYADHTLLPPGKYITMFQYLEYPASRGKIHIKSQNPYVEPFFDSGFMNNKADFAPIRWSYKKTREVARRMDAFRGELTSHHPRFHPASPAACKDIDIETAKQIYPDGLTVGIHMGSWHQPSEPYKHDKVIEDIPYTEEDDKAIDDWVADHVETTWHSLGTCAMKPREQGGVVDKRLNVYGTQNLKCVDLSICPDNLGTNTYSSALLVGEKGADLIAEELGLKIKTPHAPVPHAPVPTGRPATQQVR,seq_ff5c06a6c5108705,l-tryptophan +fold5_MD_idx003371,test,C[C@H](O)C(=O)[O-],MNNNDIEYNAPSEIKYIDVVNTYDLEEEASKVVPHGGFNYIAGASGDEWTKRANDRAWKHKLLYPRLAQDVEAPDTSTEILGHKIKAPFIMAPIGAHGLAHTTKEAGTARAVSEFGTIMSISAYSGATFEEISEGLNGGPRWFQIYMAKDDQQNRDILDEAKSDGATAIILTADSTVSGNRDRDVKNKFVYPFGMPIVQRYLRGTAEGMSLNNIYGASKQKISPRDIEEIAGHSGLPVFVKGIQHPEDADMAIKRGASGIWVSNHGARQLYEAPGSFDTLPAIAERVNKRVPIVFDSGVRRGEHVAKALASGADVVALGRPVLFGLALGGWQGAYSVLDYFQKDLTRVMQLTGSQNVEDLKGLDLFDNPYGYEY,seq_8b3b754d83b993db,l-tryptophan +fold5_MD_idx003372,test,O=C([O-])C(O)CO,MNNNDIEYNAPSEIKYIDVVNTYDLEEEASKVVPHGGFNYIAGASGDEWTKRANDRAWKHKLLYPRLAQDVEAPDTSTEILGHKIKAPFIMAPIGAHGLAHTTKEAGTARAVSEFGTIMSISAYSGATFEEISEGLNGGPRWFQIYMAKDDQQNRDILDEAKSDGATAIILTADSTVSGNRDRDVKNKFVYPFGMPIVQRYLRGTAEGMSLNNIYGASKQKISPRDIEEIAGHSGLPVFVKGIQHPEDADMAIKRGASGIWVSNHGARQLYEAPGSFDTLPAIAERVNKRVPIVFDSGVRRGEHVAKALASGADVVALGRPVLFGLALGGWQGAYSVLDYFQKDLTRVMQLTGSQNVEDLKGLDLFDNPYGYEY,seq_8b3b754d83b993db,l-tryptophan +fold5_MD_idx003379,test,CCCCc1ccc(O)cc1,MSKTQEFRPLTLPPKLSLSDFNEFIQDIIRIVGSENVEVISSKDQIVDGSYMKPTHTHDPHHVMDQDYFLASAIVAPRNVADVQSIVGLANKFSFPLWPISIGRNSGYGGAAPRVSGSVVLDMGKNMNRVLEVNVEGAYCVVEPGVTYHDLHNYLEANNLRDKLWLDVPELGGGSVLGNAVERGVGYTPYGDHWMMHSGMEVVLANGELLRTGMGALPDPKRPETMGLKPEDQPWSKIAHLFPYGFGPYIDGLFSQSNMGIVTKIGIWLMPNPRGYQSYLITLPKDGDLKQAVDIIRPLRLGMALQNVPTIRHILLDAAVLGDKRSYSSRTEPLSDEELDKIAKQLNLGRWNFYGALYGPEPIRRVLWETIKDAFSAIPGVKFYFPEDTPENSVLRVRDKTMQGIPTYDELKWIDWLPNGAHLFFSPIAKVSGEDAMMQYAVTKKRCQEAGLDFIGTFTVGMREMHHIVCIVFNKKDLIQKRKVQWLMRTLIDDCAANGWGEYRTHLAFMDQIMETYNWNNSSFLRFNEVLKNAVDPNGIIAPGKSGVWPSQYSHVTWKL,seq_71058bb4f54d23f3,l-tryptophan +fold5_WT_idx003386,test,C[C@H](N=C(O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccccc1)C(=O)O,MRLPRAPFRSVDPRLPLRAPSTRKISTISLRARPTLPSNIPARLRTYASVSASELRFGQPVHETHPHILKAGEITQGITAQEYADRRAALAHSMTDGSVAVLHAASLQYKSGAVFHAYRQESNFLYLTGWMEGDAIAVIQKTGPNYGDYIFHMFVKPKNAREEQWNGYRNGVDAARDIFNADEAHSIYEAEHLLPKVLDRAKLIYADSPPSKGGIAATATWLWRLISGKDTRPTRTPLYSVMNKLRVVKSEAEVANMRLAGQISGRVITDAMRQPWKREKDLHWFLDYNFAANGCEGPAYIPVVAGGERANCIHYTVNNSTFDEDEFILIDAGGEYGTYITDISRTWPASGRFTPAQRDLYQAVLNVQRSSVSLCRENSKLSLEDIHNVTARGLVDQLRAIGFEVTMANIDQLFPHHVGHYIGLDVHDCPGYSRRETLRRGHCVTIEPGVYVPHDDRWPAAFRGMGVRIEDSVCVDHDSPYILSTEAVKEVDDIEALRS,seq_fed536b5a806d4db,l-tryptophan +fold5_WT_idx003387,test,N[C@@H](Cc1ccc(O)cc1)C(O)=N[C@@H](CO)C(O)=N[C@@H](CO)C(=O)O,MPWLLSAPKLVPAVANVRGLSGCMLCSQRRYSLQPVPERRIPNRYLGQPSPFTHPHLLRPGEVTPGLSQVEYALRRHKLMSLIQKEAQGQSGTDQTVVVLSNPTYYMSNDIPYTFHQDNNFLYLCGFQEPDSILVLQSLPGKQLPSHKAILFVPRRDPSRELWDGPRSGTDGAIALTGVDEAYTLEEFQHLLPKMKAETNMVWYDWMRPSHAQLHSDYMQPLTEAKAKSKNKVRGVQQLIQRLRLIKSPAEIERMQIAGKLTSQAFIETMFTSKAPVEEAFLYAKFEFECRARGADILAYPPVVAGGNRSNTLHYVKNNQLIKDGEMVLLDGGCESSCYVSDITRTWPVNGRFTAPQAELYEAVLEIQRDCLALCFPGTSLENIYSMMLTLIGQKLKDLGIMKNIKENNAFKAARKYCPHHVGHYLGMDVHDTPDMPRSLPLQPGMVITIEPGIYIPEDDKDAPEKFRGLGVRIEDDVVVTQDSPLILSADCPKEMNDIEQICSQAS,seq_8518f0b28a9356d2,l-tryptophan +fold5_MD_idx003401,test,OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O,YLPAQQIDVQSSLLSDPSKVAGKTYDYIIAGGGLTGLTVAAKLTENPKIKVLVIEKGFYESNDGAIIEDPNAYGQIFGTTVDQNYLTVPLINNRTNNIKAGKGLGGSTLINGDSWTRPDKVQIDSWEKVFGMEGWNWDNMFEYMKKAEAARTPTAAQLAAGHSFNATCHGTNGTVQSGARDNGQPWSPIMKALMNTVSALGVPVQQDFLCGHPRGVSMIMNNLDENQVRVDAARAWLLPNYQRSNLEILTGQMVGKVLFKQTASGPQAVGVNFGTNKAVNFDVFAKHEVLLAAGSAISPLILEYSGIGLKSVLDQANVTQLLDLPVGINMQDQTTTTVSSRASSAGAGQGQAVFFANFTETFGDYAPQARDLLNTKLDQWAEETVARGGFHNVTALKVQYENYRNWLLDEDVAFAELFMDTEGKINFDLWDLIPFTRGSVHILSSDPYLWQFANDPKFFLNEFDLLGQAAASKLARDLTSQGAMKEYFAGETLPGYNLVQNATLSQWSDYVLQNFQPNWHAVSSCSMMSRELGGVVDATAKVYGTQGLRVIDGSIPPTQVSSHVMTIFYGMALKVADAILDDYAKSA,seq_77b97517eb643436,d-tryptophan +fold5_WT_idx003403,test,C[C@H](NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(O)=N[C@@H](CCCNC(=N)N)C(=O)O,MDFPCLWLGLLLPLVAALDFNYHRQEGMEAFLKTVAQNYSSVTHLHSIGKSVKGRNLWVLVVGRFPKEHRIGIPEFKYVANMHGDETVGRELLLHLIDYLVTSDGKDPEITNLINSTRIHIMPSMNPDGFEAVKKPDCYYSIGRENYNQYDLNRNFPDAFEYNNVSRQPETVAVMKWLKTETFVLSANLHGGALVASYPFDNGVQATGALYSRSLTPDDDVFQYLAHTYASRNPNMKKGDECKNKMNFPNGVTNGYSWYPLQGGMQDYNYIWAQCFEITLELSCCKYPREEKLPSFWNNNKASLIEYIKQVHLGVKGQVFDQNGNPLPNVIVEVQDRKHICPYRTNKYGEYYLLLLPGSYIINVTVPGHDPHITKVIIPEKSQNFSALKKDILLPFQGQLDSIPVSNPSCPMIPLYRNLPDHSAATKPSLFLFLVSLLHIFFK,seq_9dccc6607c4393e3,d-tryptophan +fold5_WT_idx003410,test,CC[C@H](C)[C@H](N=C(O)[C@H](Cc1ccc(O)cc1)N=C(O)[C@@H](N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@@H](N)CC(=O)O)C(C)C)C(O)=N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(O)=N[C@@H](Cc1ccccc1)C(O)=N[C@@H](Cc1cnc[nH]1)C(O)=N[C@@H](CC(C)C)C(=O)O,MLLLPLPLLLFLLCSRAEAGEIIGGTECKPHSRPYMAYLEIVTSNGPSKFCGGFLIRRNFVLTAAHCAGRSITVTLGAHNITEEEDTWQKLEVIKQFRHPKYNTSTLHHDIMLLKLKEKASLTLAVGTLPFPSQFNFVPPGRMCRVAGWGRTGVLKPGSDTLQEVKLRLMDPQACSHFRDFDHNLQLCVGNPRKTKSAFKGDSGGPLLCAGVAQGIVSYGRSDAKPPAVFTRISHYRPWINQILQAN,seq_9bda8c8974491aab,d-tryptophan +fold5_WT_idx003416,test,COC(=O)[C@H](Cc1c[nH]c2ccccc12)N=C(C)O,MRGKKVWISLLFALALIFTMAFGSTSSAQAAGKSNGEKKYIVGFKQTMSTMSAAKKKDVISEKGGKVQKQFKYVDAASATLNEKAVKELKKDPSVAYVEEDHVAHAYAQSVPYGVSQIKAPALHSQGYTGSNVKVAVIDSGIDSSHPDLKVAGGASMVPSETNPFQDNNSHGTHVAGTVAALNNSIGVLGVAPSASLYAVKVLGADGSGQYSWIINGIEWAIANNMDVINMSLGGPSGSAALKAAVDKAVASGVVVVAAAGNEGTSGSSSTVGYPGKYPSVIAVGAVDSSNQRASFSSVGPELDVMAPGVSIQSTLPGNKYGAYNGTSMASPHVAGAAALILSKHPNWTNTQVRSSLENTTTKLGDSFYYGKGLINVQAAAQ,seq_f3cf7a33dbf40363,l-tryptophan +fold5_MD_idx003420,test,COc1cc(CO)ccc1O,ALLTDPSQLRGDRTYDYVIVGAGNAGNVIAERISAGPHPKSVLVLEAGVSDEGVLAAQVPFLGPTLTPGTFRRTPFDWNYTVAPQEGLDGRTFPFPRGKMLGGCSSVNYMVHHFGSSEDYNKLARDSGDNGWSWSSIKKYIFKHEKIVPPADNSDTDGKFLPQFHGTGGTVSVSLPGNSQSIDAKVIATTDELPEFPFNPDQGHGNGQVLGMGWTQNSIGEGARSSSSTTYLKEALKRPHVDVLINAHVTKLVTTRKKRGRPVFDKVQFASGPGAPVTTVTARREIILSAGAFGTPQILLLSGIGPKTDLDVLGIPTVIHNPSVGQNLSDHVLLPNIFNVRGQDTLDQIIRGDPNVVPGVLDQWTTSRSGPLANGVTNNLGFFRLPANSSIFNSVSDPATGPTASHWEMIVINFYWNPFGPPIPPAGTFMTLISALISPTSRGFVRLASADPFTAPIIDPKFLTTQFDIFALREAVRATKRFVTASVWNDYVISPWGGLAQTSDEGIDAYVRQQSTTVYHPVGTAAISPRGANYGVVDPDLKLKGAEGVRIADASVWPFLPNAHTQGPVYLLAERAADLILGRA,seq_0d34afd42fda4980,l-tryptophan +fold5_MD_idx003425,test,COc1cccc(CO)c1,ALLTDPSQLRGDRTYDYVIVGAGNAGNVIAERISAGPHPKSVLVLEAGVSDEGVLAAQVPFLGPTLTPGTFRRTPFDWNYTVAPQEGLDGRTFPFPRGKMLGGCSSVNYMVHHFGSSEDYNKLARDSGDNGWSWSSIKKYIFKHEKIVPPADNSDTDGKFLPQFHGTGGTVSVSLPGNSQSIDAKVIATTDELPEFPFNPDQGHGNGQVLGMGWTQNSIGEGARSSSSTTYLKEALKRPHVDVLINAHVTKLVTTRKKRGRPVFDKVQFASGPGAPVTTVTARREIILSAGAFGTPQILLLSGIGPKTDLDVLGIPTVIHNPSVGQNLSDHVLLPNIFNVRGQDTLDQIIRGDPNVVPGVLDQWTTSRSGPLANGVTNNLGFFRLPANSSIFNSVSDPATGPTASHWEMIVINFYFNPFGPPIPPAGTFMTLISALISPTSRGFVRLASADPFTAPIIDPKFLTTQFDIFALREAVRATKRFVTASVWNDYVISPWGGLAQTSDEGIDAYVRQQSTTVYHPVGTAAISPRGANYGVVDPDLKLKGAEGVRIADASVWPFLPNAHTQGPVYLLAERAADLILGRA,seq_4327e0390e4dad29,l-tryptophan +fold5_MD_idx003431,test,OCc1ccccc1,ALLTDPSQLRGDRTYDYVIVGAGNAGNVIAERISAGPHPKSVLVLEAGVSDEGVLAAQVPFLGPTLTPGTFRRTPFDWNYTVAPQEGLDGRTFPFPRGKMLGGCSSVNYMVHHFGSSEDYNKLARDSGDNGWSWSSIKKYIFKHEKIVPPADNSDTDGKFLPQFHGTGGTVSVSLPGNSQSIDAKVIATTDELPEFPFNPDQGHGNGQVLGMGWTQNSIGEGARSSSSTTYLKEALKRPHVDVLINAHVTKLVTTRKKRGRPVFDKVQFASGPGAPVTTVTARREIILSAGAFGTPQILLLSGIGPKTDLDVLGIPTVIHNPSVGQNLSDHVLLPNIFNVRGQDTLDQIIRGDPNVVPGVLDQWTTSRSGPLANGVTNNLGFFRLPANSSIFNSVSDPATGPTASHWEMIVINFYFNPFGPPIPPAGTFMTLISALISPTSRGFVRLASADPFTAPIIDPKFLTTQFDIFALREAVRATKRFVTASVWNDYVISPWGGLAQTSDEGIDAYVRQQSTTVYHPVGTAAISPRGANYGVVDPDLKLKGAEGVRIADASVWPFLPNAHTQGPVYLLAERAADLILGRA,seq_4327e0390e4dad29,l-tryptophan +fold5_MD_idx003432,test,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O,MNKHLLAKIALLSAVQLVTLSAFADVPLTPSQFAKAKSENFDKKVILSNLNKPHALLWGPDNQIWLTERATGKILRVNPESGSVKTVFQVPEIVNDADGQNGLLGFAFHPDFKNNPYIYISGTFKNPKSTDKELPNQTIIRRYTYNKSTDTLEKPVDLLAGLPSSKDHQSGRLVIGPDQKIYYTIGDQGRNQLAYLFLPNQAQHTPTQQELNGKDYHTYMGKVLRLNLDGSIPKDNPSFNGVVSHIYTLGHRNPQGLAFTPNGKLLQSEQGPNSDDEINLIVKGGNYGWPNVAGYKDDSGYAYANYSAAANKSIKDLAQNGVKVAAGVPVTKESEWTGKNFVPPLKTLYTVQDTYNYNDPTCGEMTYICWPTVAPSSAYVYKGGKKAITGWENTLLVPSLKRGVIFRIKLDPTYSTTYDDAVPMFKSNNRYRDVIASPDGNVLYVLTDTAGTVQKDDGSVTNTLENPGSLIKFTYKAK,seq_961594aa5b77f282,l-tryptophan +fold5_MD_idx003435,test,CO[C@@H]([C@H](O)[C@H](O)CO)[C@@H](O)C=O,MNKHLLAKIALLSAVQLVTLSAFADVPLTPSQFAKAKSENFDKKVILSNLNKPHALLWGPDNQIWLTERATGKILRVNPESGSVKTVFQVPEIVNDADGQNGLLGFAFHPDFKNNPYIYISGTFKNPKSTDKELPNQTIIRRYTYNKSTDTLEKPVDLLAGLPSSKDHQSGRLVIGPDQKIYYTIGDQGRNQLAYLFLPNQAQHTPTQQELNGKDYHTYMGKVLRLNLDGSIPKDNPSFNGVVSHIYTLGHRNPQGLAFTPNGKLLQSEQGPNSDDEINLIVKGGNYGWPNVAGYKDDSGYAYANYSAAANKSIKDLAQNGVKVAAGVPVTKESEWTGKNFVPPLKTLYTVQDTYNYNDPTCGEMTYICWPTVAPSSAYVYKGGKKAITGWENTLLVPSLKRGVIFRIKLDPTYSTTYDDAVPMFKSNNRYRDVIASPDGNVLYVLTDTAGTVQKDDGSVTNTLENPGSLIKFTYKAK,seq_961594aa5b77f282,l-tryptophan +fold5_MD_idx003436,test,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O,MNKHLLAKIALLSAVQLVTLSAFADVPLTPSQFAKAKSENFDKKVILSNLNKPHALLWGPDNQIWLTERATGKILRVNPESGSVKTVFQVPEIVNDADGQNGLLGFAFHPDFKNNPYIYISGTFKNPKSTDKELPNQTIIRRYTYNKSTDTLEKPVDLLAGLPSSKDHQSGRLVIGPDQKIYYTIGDQGRNQLAYLFLPNQAQHTPTQQELNGKDYHTYMGKVLRLNLDGSIPKDNPSFNGVVSHIYTLGHRNPQGLAFTPNGKLLQSEQGPNSDDEINLIVKGGNYGWPNVAGYKDDSGYAYANYSAAANKSIKDLAQNGVKVAAGVPVTKESEWTGKNFVPPLKTLYTVQDTYNYNDPTCGEMTYICWPTVAPSSAYVYKGGKKAITGWENTLLVPSLKRGVIFRIKLDPTYSTTYDDAVPMFKSNNRYRDVIASPDGNVLYVLTDTAGTVQKDDGSVTNTLENPGSLIKFTYKAK,seq_961594aa5b77f282,l-tryptophan +fold5_WT_idx003441,test,O=C(O)c1cc(N=C(O)Cc2ccccc2)ccc1[N+](=O)[O-],MKNRNRMIVNCVTASLMYYWSLPALAEQSSSEIKIVRDEYGMPHIYANDTWHLFYGYGYVVAQDRLFQMEMARRSTQGTVAEVLGKDFVKFDKDIRRNYWPDAIRAQIAALSPEDMSILQGYADGMNAWIDKVNTNPETLLPKQFNTFGFTPKRWEPFDVAMIFVGTMANRFSDSTSEIDNLALLTALKDKYGVSQGMAVFNQLKWLVNPSAPTTIAVQESNYPLKFNQQNSQTAALLPRYDLPAPMLDRPAKGADGALLALTAGKNRETIAAQFAQGGANGLAGYPTTSNMWVIGKSKAQDAKAIMVNGPQFGWYAPAYTYGIGLHGAGYDVTGNTPFAYPGLVFGHNGVISWGSTAGFGDDVDIFAERLSAEKPGYYLHNGKWVKMLSREETITVKNGQAETFTVWRTVHGNILQTDQTTQTAYAKSRAWDGKEVASLLAWTHQMKAKNWQEWTQQAAKQALTINWYYADVNGNIGYVHTGAYPDRQSGHDPRLPVPGTGKWDWKGLLPFEMNPKVYNPQSGYIANWNNSPQKDYPASDLFAFLWGGADRVTEIDRLLEQKPRLTADQAWDVIRQTSRQDLNLRLFLPTLQAATSGLTQSDPRRQLVETLTRWDGINLLNDDGKTWQQPGSAILNVWLTSMLKRTVVAAVPMPFDKWYSASGYETTQDGPTGSLNISVGAKILYEAVQGDKSPIPQAVDLFAGKPQQEVVLAALEDTWETLSKRYGNNVSNWKTPAMALTFRANNFFGVPQAAAEETRHQAEYQNRGTENDMIVFSPTTSDRPVLAWDVVAPGQSGFIAPDGTVDKHYEDQLKMYENFGRKSLWLTKQDVEAHKESQEVLHVQR,seq_d15386a821e40a85,o2 +fold5_WT_idx003444,test,CC1(C)S[C@H]([C@H](N=C(O)Cc2ccccc2)C(=O)O)N[C@H]1C(=O)O,MKNRNRMIVNCVTASLMYYWSLPALAEQSSSEIKIVRDEYGMPHIYANDTWHLFYGYGYVVAQDRLFQMEMARRSTQGTVAEVLGKDFVKFDKDIRRNYWPDAIRAQIAALSPEDMSILQGYADGMNAWIDKVNTNPETLLPKQFNTFGFTPKRWEPFDVAMIFVGTMANRFSDSTSEIDNLALLTALKDKYGVSQGMAVFNQLKWLVNPSAPTTIAVQESNYPLKFNQQNSQTAALLPRYDLPAPMLDRPAKGADGALLALTAGKNRETIAAQFAQGGANGLAGYPTTSNMWVIGKSKAQDAKAIMVNGPQFGWYAPAYTYGIGLHGAGYDVTGNTPFAYPGLVFGHNGVISWGSTAGFGDDVDIFAERLSAEKPGYYLHNGKWVKMLSREETITVKNGQAETFTVWRTVHGNILQTDQTTQTAYAKSRAWDGKEVASLLAWTHQMKAKNWQEWTQQAAKQALTINWYYADVNGNIGYVHTGAYPDRQSGHDPRLPVPGTGKWDWKGLLPFEMNPKVYNPQSGYIANWNNSPQKDYPASDLFAFLWGGADRVTEIDRLLEQKPRLTADQAWDVIRQTSRQDLNLRLFLPTLQAATSGLTQSDPRRQLVETLTRWDGINLLNDDGKTWQQPGSAILNVWLTSMLKRTVVAAVPMPFDKWYSASGYETTQDGPTGSLNISVGAKILYEAVQGDKSPIPQAVDLFAGKPQQEVVLAALEDTWETLSKRYGNNVSNWKTPAMALTFRANNFFGVPQAAAEETRHQAEYQNRGTENDMIVFSPTTSDRPVLAWDVVAPGQSGFIAPDGTVDKHYEDQLKMYENFGRKSLWLTKQDVEAHKESQEVLHVQR,seq_d15386a821e40a85,5-methoxy-dl-tryptophan +fold5_MD_idx003451,test,CO[C@@H]([C@H](O)[C@H](O)CO)[C@@H](O)C=O,MNKHLLAKIALLSAVQLVTLSAFADVPLTPSQFAKAKSENFDKKVILSNLNKPHALLWGPDNQIWLTERATGKILRVNPESGSVKTVFQVPEIVNDADGQNGLLGFAFHPDFKNNPYIYISGTFKNPKSTDKELPNQTIIRRYTYNKSTDTLEKPVDLLAGLPSSKEHQSGRLVIGPDQKIYYTIGDQGRNQLAYLFLPNQAQHTPTQQELNGKDYHTYMGKVLRLNLDGSIPKDNPSFNGVVSHIYTLGHRNPQGLAFTPNGKLLQSEQGPNSDDEINLIVKGGNYGWPNVAGYKDDSGYAYANYSAAANKSIKDLAQNGVKVAAGVPVTKESEWTGKNFVPPLKTLYTVQDTYNYNDPTCGEMTYICWPTVAPSSAYVYKGGKKAITGWENTLLVPSLKRGVIFRIKLDPTYSTTYDDAVPMFKSNNRYRDVIASPDGNVLYVLTDTAGNVQKDDGSVTNTLENPGSLIKFTYKAK,seq_eec84c548635fa2a,l-tryptophan +fold5_WT_idx003466,test,N=C(O)CC[C@H](N)C(=O)O,MMRLRGSGMLRDLLLRSPAGVSATLRRAQPLVTLCRRPRGGGRPAAGPAAAARLHPWWGGGGWPAEPLARGLSSSPSEILQELGKGSTHPQPGVSPPAAPAAPGPKDGPGETDAFGNSEGKELVASGENKIKQGLLPSLEDLLFYTIAEGQEKIPVHKFITALKSTGLRTSDPRLKECMDMLRLTLQTTSDGVMLDKDLFKKCVQSNIVLLTQAFRRKFVIPDFMSFTSHIDELYESAKKQSGGKVADYIPQLAKFSPDLWGVSVCTVDGQRHSTGDTKVPFCLQSCVKPLKYAIAVNDLGTEYVHRYVGKEPSGLRFNKLFLNEDDKPHNPMVNAGAIVVTSLIKQGVNNAEKFDYVMQFLNKMAGNEYVGFSNATFQSERESGDRNFAIGYYLKEKKCFPEGTDMVGILDFYFQLCSIEVTCESASVMAATLANGGFCPITGERVLSPEAVRNTLSLMHSCGMYDFSGQFAFHVGLPAKSGVAGGILLVVPNVMGMMCWSPPLDKMGNSVKGIHFCHDLVSLCNFHNYDNLRHFAKKLDPRREGGDQRVKSVINLLFAAYTGDVSALRRFALSAMDMEQRDYDSRTALHVAAAEGHVEVVKFLLEACKVNPFPKDRWNNTPMDEALHFGHHDVFKILQEYQVQYTPQGDSDNGKENQTVHKNLDGLL,seq_215da3635423eb77,1-nitrobutane +fold5_MD_idx003471,test,OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O,MDRRRFLVGLLGLGLARGQGLRVEEVVGGLEVPWALAFLPDGGMLIAERPGRIRLFREGRLSTYAELPVYHRGESGLLGLALHPRFPEAPYVYAYRTVAEGGLRNQVVRLRHLGERGVLDRVVLDGIPARPHGLHSGGRIAFGPDGMLYVTTGEVAERELAQDLASLGGKILRLTPEGEPAPGNPFLGRRGARPEVYSLGHRNPQGLAWHPKTGELFSSEHGPSGEQGYGHDEVNLIVPGGNYGWPRVVGRGNDPRYRDPLYFWPQGFPPGNLAFFRGDLYVAGLRGQALLRLVLEGERGRWRVLRVETALSGFGRLREVQVGPDGALYVTTSNRDGRGQVRPGDDRVLRLL,seq_eda619dc9a293cba,indole-3-acetamide +fold5_MD_idx003472,test,O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO,MDRRRFLVGLLGLGLARGQGLRVEEVVGGLEVPWALAFLPDGGMLIAERPGRIRLFREGRLSTYAELPVYHRGESGLLGLALHPRFPEAPYVYAYRTVAEGGLRNQVVRLRHLGERGVLDRVVLDGIPARPHGLHSGGRIAFGPDGMLYVTTGEVKERELAQDLASLGGKILRLTPEGEPAPGNPFLGRRGARPEVYSLGHRNPQGLAWHPKTGELFSSEHGPSGEQGYGHDEVNLIVPGGNYGWPRVVGRGNDPRYRDPLYFWPQGFPPGNLAFFRGDLYVAGLRGQALLRLVLEGERGRWRVLRVETALSGFGRLREVQVGPDGALYVTTSNRDGRGQVRPGDDRVLRLL,seq_5b6e541b31967a5a,indolepyruvate +fold5_WT_idx003474,test,CC(O)=Nc1ccc([N+](=O)[O-])cc1,MRHGDISSSNDTVGVAVVNYKMPRLHTAAEVLDNARKIAEMIVGMKQGLPGMDLVVFPEYSLQGIMYDPAEMMETAVAIPGEETEIFSRACRKANVWGVFSLTGERHEEHPRKAPYNTLVLIDNNGEIVQKYRKIIPWCPIEGWYPGGQTYVSEGPKGMKISLIICDDGNYPEIWRDCAMKGAELIVRCQGYMYPAKDQQVMMAKAMAWANNCYVAVANAAGFDGVYSYFGHSAIIGFDGRTLGECGEEEMGIQYAQLSLSQIRDARANDQSQNHLFKILHRGYSGLQASGDGDRGLAECPFEFYRTWVTDAEKARENVERLTRSTTGVAQCPVGRLPYEGLEKEA,seq_0f7ef9780fed5da6,l-phenylalanine +fold5_MD_idx003478,test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seq_922a317b2a038688,d-chiro-inositol +fold5_MD_idx003484,test,CCO,MTRSPRRPLFAVSLVLSAMLLAGAAHAAVSNEEILQDPKNPQQIVTNGLGVQGQRYSPLDLLNVNNVKELRPVWAFSFGGEKQRGQQAQPLIKDGVMYLTGSYSRVFAVDARTGKKLWQYDARLPDDIRPCCDVINRGVALYGNLVFFGTLDAKLVALNKDTGKVVWSKKVADHKEGYSISAAPMIVNGKLITGVAGGEFGVVGKIQAYNPENGELLWMRPTVEGHMGYVYKDGKAIENGISGGEAGKTWPGDLWKTGGAAPWLGGYYDPETNLILFGTGNPAPWNSHLRPGDNLYSSSRLALNPDDGTIKWHFQSTPHDGWDFDGVNELISFNYKDGGKEVKAAATADRNGFFYVLDRTNGKFIRGFPFVDKITWATGLDKDGRPIYNDASRPGAPGSEAKGSSVFVAPAVLGAKNWMPMAYNKDTGLFYVPSNEWGMDIWNEGIAYKKGAAFLGAGFTIKPLNEDYIGVLRAIDPVSGKEVWRHKNYAPLWGGVLTTKGNLVFTGTPEGFLQAFNAKTGDKVWEFQTGSGVLGSPVTWEMDGEQYVSVVSGWGGAVPLAGGEVAKRVKDFNQGGMLWTFKLPKQLQQTASVKP,seq_461abe90b60796bb,codeine +fold5_WT_idx003489,test,N=C(O)N[C@@H](CC(=O)O)C(=O)O,MTAPSQVLKIRRPDDWHLHLRDGDMLKTVVPYTSEIYGRAIVMPNLAPPVTTVEAAVAYRQRILDAVPAGHDFTPLMTCYLTDSLDPNELERGFNEGVFTAAKLYPANATTNSSHGVTSIDAIMPVLERMEKIGMPLLVHGEVTHADIDIFDREARFIESVMEPLRQRLTALKVVFEHITTKDAADYVRDGNERLAATITPQHLMFNRNHMLVGGVRPHLYCLPILKRNIHQQALRELVASGFNRVFLGTDSAPHARHRKESSCGCAGCFNAPTALGSYATVFEEMNALQHFEAFCSVNGPQFYGLPVNDTFIELVREEQQVAESIALTDDTLVPFLAGETVRWSVKQ,seq_62627abe88072547,nadh +fold5_WT_idx003491,test,Cc1onc(-c2ccccc2)c1C(O)=N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O,MKVKYALLSAGALQLLVVGCGSSHHETHYGYATLSYADYWAGELGQSRDVLLAGNAEADRAGDLDAGMFDAVSRATHGHGAFRQQFQYAVEVLGEKVLSKQETEDSRGRKKWEYETDPSVTKMVRASASFQDLGEDGEIKFEAVEGAVALADRASSFMVDSEEYKITNVKVHGMKFVPVAVPHELKGIAKEKFHFVEDSRVTENTNGLKTMLTEDSFSARKVSSMESPHDLVVDTVGTGYHSRFGSDAEASVMLKRADGSELSHREFIDYVMNFNTVRYDYYGDDASYTNLMASYGTKHSADSWWKTGRVPRISCGINYGFDRFKGSGPGYYRLTLIANGYRDVVADVRFLPKYEGNIDIGLKGKVLTIGGADAETLMDAAVDVFADGQPKLVSDQAVSLGQNVLSADFTPGTEYTVEVRFKEFGSVRAKVVAQ,seq_6e0273c73310973e,fad +fold5_MD_idx003497,test,COc1cccc(OC)c1O,MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDFMRPMDITDPHK,seq_e1a98da7e4235c0f,nadh +fold5_WT_idx003503,test,CC/C=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@H]12)c1csc(=N)[nH]1,MMTQSIRRSMLTVMATLPLLFSSATLHAQANSVQQQLEALEKSSGGRLGVALINTADNSQILYRADERFAMCSTSKVMAAAAVLKQSESDKHLLNQRVEIKKSDLVNYNPIAEKHVNGTMTLAELGAAALQYSDNTAMNKLIAHLGGPDKVTAFARSLGDETFRLDRTEPTLNTAIPGDPRDTTTPLAMAQTLKNLTLGKALAETQRAQLVTWLKGNTTGSASIRAGLPKSWVVGDKTGSGDYGTTNDIAVIWPENHAPLVLVTYFTQPEQKAERRRDILAAAAKIVTHGF,seq_4d2e3d16c5a98927,o2 +fold5_WT_idx003517,test,CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O,MKKLIFLIVIALVLSACNSNSSHAKELNDLEKKYNAHIGVYALDTKSGKEVKFNSDKRFAYASTSKAINSAILLEQVPYNKLNKKVHINKDDIVAYSPILEKYVGKDITLKALIEASMTYSDNTANNKIIKEIGGIKKVKQRLKELGDKVTNPVRYEIELNYYSPKSKKDTSTPAAFGKTLNKLIANGKLSKENKKFLLDLMLNNKSGDTLIKDGVPKDYKVADKSGQAITYASRNDVAFVYPKGQSEPIVLVIFTNKDNKSDKPNDKLISETAKSVMKEF,seq_124690c4cced163f,methimazole +fold5_MD_idx003518,test,OO,MPEQHPPITETTTGAASNGCPVVGHMKYPVEGGGNQDWWPNRLNLKVLHQNPAVADPMGAAFDYAAEVATIDVDALTRDIEEVMTTSQPWWPADYGHYGPLFIRMAWHAAGTYRIHDGRGGAGGGMQRFAPLNSWPDNASLDKARRLLWPVKKKYGKKLSWADLIVFAGNCALESMGFKTFGFGFGRVDQWEPDEVYWGKEATWLGDERYSGKRDLENPLAAVQMGLIYVNPEGPNGNPDPMAAAVDIRETFRRMAMNDVETAALIVGGHTFGKTHGAGPADLVGPEPEAAPLEQMGLGWKSSYGTGTGKDAITNGIEVVWTNTPTKWDNSFLEILYGYEWELTKSPAGAWQYTAKDGAGAGTIPDPFGGPGRSPTMLATDLSLRVDPIYERITRRWLEHPEELADEFAKAWYKLIHRDMGPVARYLGPLVPKQTLLWQDPVPAVSHDLVGEAEIASLKSQIRASGLTVSQLVSTAWAAASSFRGSDKRGGANGGRIRLQPQVGWEVNDPDGDLRKVIRTLEEIQESFNSAAPGNIKVSFADLVVLGGCAAIEKAAKAAGHNITVPFTPGRTDASQEQTDVESFAVLEPKADGFRNYLGKGNPLPAEYMLLDKANLLTLSAPEMTVLVGGLRVLGANYKRLPLGVFTEASESLTNDFFVNLLDMGITWEPSPADDGTYQGKDGSGKVKWTGSRVDLVFGSNSELRALVEVYGADDAQPKFVQDFVAAWDKVMNLDRFDVR,seq_17108fa1548d442a,ethylenethiourea +fold5_MD_idx003520,test,OO,MPEQHPPITETTTGAASNGCPVVGHMKYPVEGGGNQDWWPNRLNLKVLHQNPAVADPMGAAFDYAAEVATIDVDALTRDIEEVMTTSQPWWPADYGHYGPLFIRMAWHAAGTYRIHDGRGGAGGGMQRFAPLNSWPDNASLDKARRLLWPVKKKYGKKLSWADLIVFAGNCALESMGFKTFGFGFGRVDQWEPDEVYWGKEATWLGDERYSGKRDLENPLAAVQMGLIYVNPEGPNGNPDPMAAAVDIRETFRRMAMNDVETAALIVGGHTFGKTHGAGPADLVGPEPEAAPLEQMGLGWKSSYGTGTGKDAITSGIEVVWTNTPTKWDNSFLEILYGYEWELTKSPAGAWQYTAKDGAGAGTIPDPFGGPGRSPTMLATDLSLRVDPIYERITRRWLEHPEELADEFAKAWYKLIHRDMGPVARYLGPLVPKQTLLWQDPVPAVSHDLVGEAEIASLKSQILASGLTVSQLVSTAWAAASSFRGSDKRGGANGGRIRLQPQVGWEVNDPDGDLRKVIRTLEEIQESFNSAAPGNIKVSFADLVVLGGCAAIEKAAKAAGHNITVPFTPGRTDASQEQTDVESFAVLEPKADGFRNYLGKGNPLPAEYMLLDKANLLTLSAPEMTVLVGGLRVLGANYKRLPLGVFTEASESLTNDFFVNLLDMGITWEPSPADDGTYQGKDGSGKVKWTGSRVDLVFGSNSELRALVEVYGADDAQPKFVQDFVAAWDKVMNLDRFDVR,seq_8ff81d9a49a08e95,4'-hydroxyacetophenone +fold5_WT_idx003524,test,O=C([O-])C1=C(C[n+]2ccccc2)CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12,MMKGWIKCGLAGAVVLMASFWGGSVRAAGMSLTQVSGPVYVVEDNYYVQENSMVYFGAKGVTVVGATWTPDTARELHKLIKRVSSKPVLEVINNNYHTDRAGGNAYWKSIGAKVVSTRQTRELMKSDWAEIVAFTRKGLPEYPDLPLVLPNVVHDGDFTLQEGKLRAFYAGPAHTPDGIFVYFPDEQVLYGNCILKEKLGNLSFADVKAYPQTLERLKAMKLPIKTVVGGHDSPLHGPELIDHYEALIKAATHS,seq_c22caac7e0fea502,4-hydroxypropiophenone +fold5_MD_idx003525,test,OO,MPEQHPPITETTTGAASNGCPVVGHMKYPVEGGGNQDWWPNRLNLKVLHQNPAVADPMGAAFDYAAEVATIDVDALTRDIEEVMTTSQPWWPADYGHYGPLFIRMAWHAAGTYRIHDGRGGAGGGMQRFAPLNSWPDNASLDKARRLLWPVKKKYGKKLSWADLIVFAGNCALESMGFKTFGFGFGRVDQWEPDEVYWGKEATWLGDERYSGKRDLENPLAAVQMGLIYVNPEGPNGSPDPMAAAVDIRETFRRMAMNDVETAALIVGGHTFGKTHGAGPADLVGPEPEAAPLEQMGLGWKSSYGTGTGKDAITSGIEVVWTNTPTKWDNSFLEILYGYEWELTKSPAGAWQYTAKDGAGAGTIPDPFGGPGRSPTMLATDLSLRVDPIYERITRRWLEHPEELADEFAKAWYKLIHRDMGPVARYLGPLVPKQTLLWQDPVPAVSHDLVGEAEIASLKSQIRASGLTVSQLVSTAWAAASSFRGSDKRGGANGGRIRLQPQVGWEVNDPDGDLRKVIRTLEEIQESFNSAAPGNIKVSFADLVVLGGCAAIEKAAKAAGHNITVPFTPGRTDASQEQTDVESFAVLEPKADGFRNYLGKGNPLPAEYMLLDKANLLTLSAPEMTVLVGGLRVLGANYKRLPLGVFTEASESLTNDFFVNLLDMGITWEPSPADDGTYQGKDGSGKVKWTGSRVDLVFGSNSELRALVEVYGADDAQPKFVQDFVAAWDKVMNLDRFDVR,seq_ac073d210df4865b,4-hydroxypropiophenone +fold5_MD_idx003546,test,O=C(O)Cc1ccc(O)c(O)c1,MSNEIPKPVAPAPDILRCAYAELVVTDLAKSRNFYVDVLGLHVSYEDENQIYLRSFEEFIHHNLVLTKGPVAALKAMAFRVRTPEDVDKAEAYYQELGCRTERRKDGFVKGIGDALRVEDPLGFPYEFFFETTHVERLHMRYDLYSAGELVRLDHFNQVTPDVPRGRKYLEDLGFRVTEDIQDDEGTTYAAWMHRKGTVFDTALTGGNGPRLHHVAFSTHEKHNIIQICDKMGALRISDRIERGPGRHGVSNAFYLYILDPDNHRIEIYTQDYYTGDPDNPTITWNVHDNQRRDWWGNPVVPSWYTEASKVLDLDGNVQEIIERTDDSELEVTIGADGFSFTRAGDEDGSYHGQASKGFKLGNQL,seq_e5bbd50a15291373,hydroxyacetone +fold5_WT_idx003555,test,CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O,MMQRRHFLQKTLLALPIIFSGNLLTGCKTNLSDDYLPDDKITNNPNLLQNKLKEILPIWENKFNAKIGMTIIADNGELSSHRGNEYFPVNSTIKAFIASHILLLVDKEKLDLNEKIIIKESDLIEYSPVCKKYFDENKPISISELCEATITLSDNGSANILLDKIGGLTAFNQFLKEIGADMVLANNEPLLNRSHYGETSDTAKPIPYTKSLKALIVGNILSNQSKEQLITWLINDKVADNLLRKYLPKNWRIGDKTGTGSESKNIIAVIWNENNKPYFISLFITQPHDGKSLGFKNQKDEIMAQIGKEIYPFL,seq_c1e2c9fb6c781130,l-kynurenine +fold5_WT_idx003559,test,N[C@@H](C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CC[C@H]12)c1ccccc1,MMQRRHFLQKTLLALPIIFSGNLLTGCKTNLSDDYLPDDKITNNPNLLQNKLKEILPIWENKFNAKIGMTIIADNGELSSHRGNEYFPVNSTIKAFIASHILLLVDKEKLDLNEKIIIKESDLIEYSPVCKKYFDENKPISISELCEATITLSDNGSANILLDKIGGLTAFNQFLKEIGADMVLANNEPLLNRSHYGETSDTAKPIPYTKSLKALIVGNILSNQSKEQLITWLINDKVADNLLRKYLPKNWRIGDKTGTGSESKNIIAVIWNENNKPYFISLFITQPHDGKSLGFKNQKDEIMAQIGKEIYPFL,seq_c1e2c9fb6c781130,o2 +fold5_WT_idx003567,test,CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@H]12)c1ccco1,QPANAKANIQQQLSELEKNSGGRLGVALIDTADNSQILYRGDERFPMCSTSKVMAVSALLKQSETDKNLLAKRMEIKQSDLVNYNPIAEKHLDTGMTLAEFSAATIQYSDNTAMNKILEHLGGPAKVTEFARTIGDKTFRLDRTEPTLNTAIPGDKRDTTSPQAMAISLQNLTLGKALAEPQRAQLVEWMKGNTTGGASIRAGLPTTWVVGDKTGSGDYGTTNDIAVIWPANHAPLVLVTYFTQPQQNAEARKDVLAAAAKIVTAGL,seq_e58f23d74b3cfde3,7-methoxycoumarin +fold5_WT_idx003568,test,CN(C)CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)Cc3csc(=N)[nH]3)[C@H]2SC1,QPANAKANIQQQLSELEKNSGGRLGVALIDTADNSQILYRGDERFPMCSTSKVMAVSALLKQSETDKNLLAKRMEIKQSDLVNYNPIAEKHLDTGMTLAEFSAATIQYSDNTAMNKILEHLGGPAKVTEFARTIGDKTFRLDRTEPTLNTAIPGDKRDTTSPQAMAISLQNLTLGKALAEPQRAQLVEWMKGNTTGGASIRAGLPTTWVVGDKTGSGDYGTTNDIAVIWPANHAPLVLVTYFTQPQQNAEARKDVLAAAAKIVTAGL,seq_e58f23d74b3cfde3,progesterone +fold5_MD_idx003569,test,Cc1ccc2c(CC(N)C(=O)O)c[nH]c2c1,MPVDKNLRDLEPGIHTDLEGRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQAQTSELWLKLLAHELRAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVLETLTPSEYMGFRDVLGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAGQARLREVLEAPSLYEEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPVFERIYENTDRYWREYSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTGGSSGVGFLQQALALTFFPELFDVRTSVGVDNRPPQGSADAGKR,seq_a23dee1a3c4d0ae9,(-)-camphor +fold5_WT_idx003583,test,CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@H]12)c1ccco1,MMRKSVRRAMLMTTACVSLLLASVPLCAQANDVQQKLAALEKSSGGRLGVALINTADNTQTLYRADERFAMCSTSKVMAVAAVLKQSETQKGLLSQRVEIKPSDLINYNPIAEKHVNGTMTFGELSAAALQYSDNTAMNKLIAHLGGPDKVTAFARTIGDDTFRLDRTEPTLNTAIPGDPRDTTTPLAMAQALRNLTLGNALGDTQRAQLVMWLKGNTTGAASIQAGLPTSWVVGDKTGSGGYGTTNDIAVIWPEGRAPLVLVTYFTQSEPKAESRRDVLAAAARIVTDGY,seq_774d38f4b87ea0a9,"benzo[a]pyrene-7,8-diol" +fold5_WT_idx003588,test,CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@H]12)c1ccco1,MMRKSVRRAMLMTTACVSLLLASVPLCAQANDVQQKLAALEKSSGGRLGVALINTADNTQTLYRADERFAMCSTSKVMAAAAVLKQSETQKGLLSQRVEIKPSDLINYNPIAEKHVNGTMTFGELSAAALQYSDNTAMNKLIAHLGGPDKVTAFARTIGDDTFRLDRTEPTLNTAIPGDPRDTTTPLAMAQALRNLTLGNALGDTQRAQLVMWLKGNTTGAASIRAGLPTSWVVGDKTGSGDYGTTNDIAVIWPEGRAPLVLVTYFTQSEPKAESRRDVLAAAARIVTDGY,seq_425d07534e082a52,"benzo[a]pyrene-7,8-diol" +fold5_MD_idx003588,test,N=C(N)NCCC[C@H](N)C(=O)O,MNKNNRHPADGKKPITIFGPDFPFAFDDWLEHPAGLGSIPAARHGEEVAIVGAGIAGLVAAYELMKLGLKPVVYEASKMGGRLRSQAFNGTDGIIAELGGMRFPVSSTAFYHYVDKLGLETKPFPNPLTPASRSTVIDLEGQTYYAEKAADLPALFQEVTDAWADALESGARFGDIQQAIRDRDVPRLKELWNTLVPLWDDRTFYDFVATSKAFAKLSFQHREVFGQVGFGTGGWDSAFPNSMLEIFRVVMTNCDDHQHLVVGGVEQVPQGIWRHVPERCAHWPEGTSLSSLHGGAPRTGVKRIARASDGRLAVTDNWGDCRHYAAVLTTCQSWLLTTQIDCEESLFSQKMWMALDRTRYMQSSKTFVMVDRPFWKDKDPETGRDLMSMTLTDRLTRGTYLFDNGDDKPGVICLSYAWMSDALKMLPHPVEKRVQLALDALKKIYPKTDIAGHIIGDPITISWEADPHFLGAFKGALPGHYRYNQRMYAHFMQAQMPVEQRGIFIAGDDVSWTPAWVEGAVQTSLNAVWGIMNHFGGKTHADNPGPGDVFDEIGQIALAD,seq_99671c5cd12cbc70,"benzo[a]pyrene-7,8-diol" +fold5_WT_idx003595,test,CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@H]12)c1ccco1,MKKVLSLTALMMVLNHSSFAYPMPNPFPPFRIAGNLYYVGTDDLASYLIVTPRGNILINSDLEANVPMIKASIKKLGFKFSDTKILLISHAHFDHAAGSELIKQQTKAKYMVMDEDVSVILSGGKSDFHYANDSSTYFTQSTVDKVLHDGERVELGGTVLTAHLTPGHTRGCTTWTMKLKDHGKQYQAVIIGSIGVNPGYKLVDNITYPKIAEDYKHSIKVLESMRCDIFLGSHAGMFDLKNKYVLLQKGQNNPFVDPTGCKNYIEQKANDFYTELKKQETA,seq_8e1c79610066f42c,"benzo[a]pyrene-7,8-diol" +fold5_MD_idx003604,test,O=C(O)[C@H]1CSC(c2nc3ccc(O)cc3s2)=N1,MEDAKNIKKGPAPFYPLEDGTAGEQLHKAMKRYALVPGTIAFTDAHIEVNITYAEYFEMSVRLAEAMKRYGLNTNHRIVVCSENSLQFFMPVLGALFIGVAVAPANDIYNERELLNSMNISQPTVVFVSKKGLQKILNVQKKLPIIQKIIIMDSKTDYQGFQSMYTFVTSHLPPGFNEYDFVPESFDRDKTIALIMNSSGSTGLPKGVALPHRTACVRFSHARDPIFGNQIIPDTAILSVVPFHHGFGMFTTLGYLICGFRVVLMYRFEEELFLRSLQDYKIQSALLVPTLFSFFAKSTLIDKYDLSNLHEIASGGAPLSKEVGEAVAKRFHLPGIRQGYGLTETTSAILITPEGDDKPGAVGKVVPFFEAKVVDLDTGKTLGVNQRGELCVRGPMIMSGYVNNPEATNALIDKDGWLHSGDIAYWDEDEHFFIVDRLKSLIKYKGYQVAPAELESILLQHPNIFDAGVAGLPDDDAGELPAAVVVLEHGKTMTEKEIVDYVASQVTTAKKLRGGVVFVDEVPKGLTGALDARKIREILIKAKKGGKSKL,seq_8025cb0a5b475fc3,"benzo[a]pyrene-7,8-diol" +fold5_MD_idx003609,test,O=C(O)[C@H]1CSC(c2nc3ccc(O)cc3s2)=N1,MEDAKNIKKGPAPFYPLEDGTAGEQLHKAMKRYALVPGTIAFTDAHIEVNITYAEYFEMSVRLAEAMKRYGLNTNHRIVVCSENSLQFFMPVLGALFIGVAVAPANDIYNERELLNSMNISQPTVVFVSKKGLQKILNVQKKLPIIQKIIIMDSKTDYQGFQSMYTFVTSHLPPGFNEYDFVPESFDRDKTIALIMNSSGSTGLPKGVALPHRTACVRFSHARDPIFGNQIIPDTAILSVVPFHHGFGMFTTLGYLICGFRVVLMYRFEEELFLRSLQDYKIQSALLVPTLFSFFAKSTLIDKYDLSNLHEIASGGAPLSKEVGEAVAKRFHLPGIRQGYGLTETTSAILITPEGDDKPGAVGKVVPFFEAKVVDLDTGKTLGVNQRGELCVRGPMIMSGYVNNPEATNALIDKDGWLHSGDIAYWDEDEHFFIVDRLKSLIAYKGYQVAPAELESILLQHPNIFDAGVAGLPDDDAGELPAAVVVLEHGKTMTEKEIVDYVASQVTTAKKLRGGVVFVDEVPKGLTGKLDARKIREILIKAKKGGKSKL,seq_b26e0838cfadf389,"benzo[a]pyrene-7,8-diol" +fold5_WT_idx003612,test,CO[C@@]1(N=C(O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@@H]21,MSLNVKQSRIAILFSSCLISISFFSQANTKGIDEIKNLETDFNGRIGVYALDTGSGKSFSYRANERFPLCSSFKGFLAAAVLKGSQDNRLNLNQIVNYNTRSLEFHSPITTKYKDNGMSLGDMAAAALQYSDNGATNIILERYIGGPEGMTKFMRSIGDEDFRLDRWELDLNTAIPGDERDTSTPAAVAKSLKTLALGNILSEHEKETYQTWLKGNTTGAARIRASVPSDWVVGDKTGSCGAYGTANDYAVVWPKNRAPLIISVYTTKNEKEAKHEDKVIAEASRIAIDNLK,seq_bf2e5077d95c79df,"benzo[a]pyrene-7,8-diol" +fold5_MD_idx003618,test,O=O,MANDSGGPGGPSPSERDRQYCELCGKMENLLRCSRCRSSFYCCKEHQRQDWKKHKLVCQGSEGALGHGVGPHQHSGPAPPAAVPPPRAGAREPRKAAARRDNASGDAAKGKVKAKPPADPAAAASPCRAAAGGQGSAVAAEAEPGKEEPPARSSLFQEKANLYPPSNTPGDALSPGGGLRPNGQTKPLPALKLALEYIVPCMNKHGICVVDDFLGKETGQQIGDEVRALHDTGKFTDGQLVSQKSDSSKDIRGDKITWIEGKEPGCETIGLLMSSMDDLIRHCNGKLGSYKINGRTKAMVACYPGNGTGYVRHVDNPNGDGRCVTCIYYLNKDWDAKVSGGILRIFPEGKAQFADIEPKFDRLLFFWSDRRNPHEVQPAYATRYAINVWYFDADERARAKVKYLTGEKGVRVELNKPSDSVGKDVF,seq_8710ebcf3a900b6b,nadph +fold5_MD_idx003621,test,Oc1nc(O)c2nc[nH]c2n1,MPAITVKPLTPPAGSAIDFGAVITDVDLEHLTDGDFSTIRSALYTHLVVVLKNQHQLTPKAQYELTRRFDPSATQYGHGKTLDAKRSILHPDLKTIPHQPAVQVIGHGFIDSYEGLENITLKHPHHRTFHRDPIPQEDDYDSTRFYRWHIDAALYGLNPPIVTTLLAVKVPGGRRQTVRYDDGSGETMDVPLGTTAFASGERMFELLSEEDKEFALSSRVEYAPHPYIWMSPARSLPTGLGLHSDDLELPLSELPPIDESAIQILPMVWKNPATGKPALQIHPSAVRKIHCGDGTVIDDLKKVREIAYKLQRPAISPQYVYAHDWEEGDLVLFHNRGVLHSVVGAFGEGEVRLFRQCNLAAGEGVVPYRE,seq_d8efb51745f9f7a8,nadph +fold5_WT_idx003624,test,CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O,MSIQHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDKLGARVGYIELDLNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVKYSPVTEKHLTDGMTVRELCSAAITMGDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDRWEPELNEAIPNDERDTTMPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGASERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEI,seq_e41de6076a70217b,nadph +fold5_WT_idx003643,test,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)Cc3cccs3)[C@H]2SC1,MRDTRFPCLCGIAASTLLFATTPAIAGEAPADRLKALVDAAVQPVMKANDIPGLAVAISLKGEPHYFSYGLASKEDGRRVTPETLFEIGSVSKTFTATLAGYALTQDKMRLDDRASQHWPALQGSRFDGISLLDLATYTAGGLPLQFPDSVQKDQAQIRDYYRQWQPTYAPGSQRLYSNPSIGLFGYLAARSLGQPFERLMEQQVFPALGLEQTHLDVPEAALAQYAQGYGKDDRPLRVGPGPLDAEGYGVKTSAADLLRFVDANLHPERLDRPWAQALDATHRGYYKVGDMTQGLGWEAYDWPISLKRLQAGNSTPMALQPHRIARLPAPQALEGQRLLNKTGSTNGFGAYVAFVPGRDLGLVILANRNYPNAERVKIAYAILSGLEQQGKVPLKR,seq_1c8aaf9c773ae82e,nadph +fold5_WT_idx003645,test,CC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)[C@H](N)c3ccccc3)[C@H]2SC1,MMKKSICCALLLTASFSTFAAAKTEQQIADIVNRTITPLMQEQAIPGMAVAIIYEGKPYYFTWGKADIANNHPVTQQTLFELGSVSKTFNGVLGGDRIARGEIKLSDPVTKYWPELTGKQWRGISLLHLATYTAGGLPLQIPGDVTDKAELLRFYQNWQPQWTPGAKRLYANSSIGLFGALAVKSSGMSYEEAMTRRVLQPLKLAHTWITVPQSEQKNYAWGYLEGKPVHVSPGQLDAEAYGVKSSVIDMARWVQANMDASHVQEKTLQQGIELAQSRYWRIGDMYQGLGWEMLNWPLKADSIINGSDSKVALAALPAVEVNPPAPAVKASWVHKTGSTGGFGSYVAFVPEKNLGIVMLANKSYPNPARVEAAWRILEKLQ,seq_b6727cfac567a401,nadph +fold5_MD_idx003650,test,Oc1nc(O)c2nc(O)[nH]c2n1,MKAIVIGAGIGGLSAAVALKQSGIDCDVYEAVKEIKPVGAAISVWPNGVKCMAHLGMGDIMETFGGPLRRMAYRDFRSGENMTQFSLAPLIERTGSRPCPVSRAELQREMLDYWGRDSVQFGKRVTRCEEDADGVTVWFTDGSSASGDLLIAADGSHSALRPWVLGFTPQRRYAGYVNWNGLVEIDEALAPGDQWTTFVGEGKRVSLMPVSAGRFFFFFDVPLPAGLAEDRDTLRADLSRYFAGWAPPVQKLIAALDPQTTNRIEIHDIEPFSRLVRGRVALLGDAGHSTTPDIGQGGCAAMEDAVVLGAVFRQTRDIAAALREYEAQRCDRVRDLVLKARKRCDITHGKDMQLTEAWYQELREETGERIINGMCDTILSGPLG,seq_b1dba83b14caed85,nadph +fold5_MD_idx003652,test,NCCC[C@H](N)C(=O)O,MESVERKSESSYLGMRNMQPEQRLSLDPPRLRSTPQDELHDLLCVGFGPASLAIAIALHDALDPRLNKSASNIHAQPKICFLERQKQFAWHSGMLVPGSKMQISFIKDLATLRDPRSSFTFLNYLHQKGRLIHFTNLSTFLPARLEFEDYMRWCAQQFSDVVAYGEEVVEVIPGKSDPSSSVVDFFTVRSRNVETGEISARRTRKVVIAIGGTAKMPSGLPQDPRIIHSSKYCTTLPALLKDKSKPYNIAVLGSGQSAAEIFHDLQKRYPNSRTTLIMRDSAMRPSDDSPFVNEIFNPERVDKFYSQSAAERQRSLLADKATAYSVVRLELIEEIYNDMYLQRVKNPDETQWQHRILPERKITRVEHHGPQSRMRIHLKSSKPESEGAANDVKETLEVDALMVATGYNRNAHERLLSKVQHLRPTGQDQWKPHRDYRVEMDPSKVSSEAGIWLQGCNERTHGLSDSLLSVLAVRGGEMVQSIFGEQLERAAVQGHQLRAML,seq_847aeb7c4d823b9b,nadph +fold5_MD_idx003657,test,O=C(O)c1ccc(O)cc1,MKTQVAIIGAGPSGLLLGQLLHKAGIDNVILERQTPDYVLGRIRAGVLEQGMVDLLREAGVDRRMARDGLVHEGVEIAFAGQRRRIDLKRLSGGKTVTVYGQTEVTRDLMEAREACGATTVYQAAEVRLHDLQGERPYVTFERDGERLRLDCDYIAGCDGFHGISRQSIPAERLKVFERVYPFGWLGLLADTPPVSHELIYANHPRGFALCSQRSATRSRYYVQVPLSEKVEDWSDERFWTELKARLPSEVAEKLVTGPSLEKSIAPLRSFVVEPMQHGRLFLAGDAAHIVPPAGAKGLNLAASDVSTLYRLLLKAYREGRGELLERYSAICLRRIWKAERFSWWMTSVLHRFPDTDAFSQRIQQTELEYYLGSEAGLATIAENFVGLPYEEIE,seq_59158e4d8e5085c4,nadp+ +fold5_WT_idx003681,test,C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O,MKNTLLKLGVCVSLLGITPFVSTISSVQAERTVEHKVIKNETGTISISQLNKNVWVHTELGYFSGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFKKRVTDVIITHAHADRIGGMKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQSVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYQILAGGCLVKSASSKDLGNVADAYVNEWSTSIENVLKRYGNINLVVPGHGEVGDRGLLLHTLDLLK,seq_5955141f71b91f67,5-epiaristolochene +fold5_WT_idx003682,test,C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O,MMKGWMKCGLAGAVVLMASFWGGSVRAAGMSLTQVSGPVYVVEDNYYVQENSMVYFGAKGVTVVGATWTPDTARELHKLIKRVSRKPVLEVINTNYHTDRAGGNAYWKSIGAKVVSTRQTRDLMKSDWAEIVAFTRKGLPEYPDLPLVLPNVVHDGDFTLQEGKVRAFYAGPAHTPDGIFVYFPDEQVLYGNCILKEKLGNLSFADVKAYPQTLERLKAMKLPIKTVIGGHDSPLHGPELIDHYEALIKAAPQS,seq_08f31921d732a9df,nadph +fold5_WT_idx003685,test,O=C([O-])C1=C(C[n+]2ccccc2)CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12,MNVIIKAVVTASTLLMVSFSSFETSAQSPLLKEQIESIVIGKKATVGVAVWGPDDLEPLLINPFEKFPMQSVFKLHLAMLVLHQVDQGKLDLNQTVIVNRAKVLQNTWAPIMKAYQGDEFSVPVQQLLQYSVSHSDNVACDLLFELVGGPAALHDYIQSMGIKETAVVANEAQMHADDQVQYQNWTSMKGAAEILKKFEQKTQLSETSQALLWKWMVETTTGPERLKGLLPAGTVVAHKTGTSGIKAGKTAATNDLGIILLPDGRPLLVAVFVKDSAESSRTNEAIIAQVAQTAYQFELKKLSALSPN,seq_87fac159b2a87f18,valencene +fold5_MD_idx003691,test,Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C,MKKSVDFIGVGTGPFNLSIAALSHQIEELDCLFFDEHPHFSWHPGMLVPDAHMQTVFLKDLVSAVAPTNPYSFVNYLVKHKKFYRFLTSRLRTVSREEFSDYLRWAAEDMNNLYFSHTVENIDFDKKRRLFLVQTSQGEYFARNICLGTGKQPYLPPAVKHMTQSCFHASEMNLRRPDLSGKRITVVGGGQSGADLFLNALRGEWGEAAEINWVSRRNNFNALDEAAFADEYFTPEYISGFSGLEEDIRHQLLDEQKMTSDGITADSLLTIYRELYHRFEVLRKPRNIRLLPSRSVTTLESSGPGWKLLMEHHLDQGRESLESDVVIFATGYRSALPQILPSLMPLITMHDKNTFKVRDDFTLEWSGPKENNIFVVNASMQTHGIAEPQLSLMAWRSARILNRVMGRDLFDLSMPPALIQWRSGT,seq_b5f03e63852fd8ae,nadph +fold5_WT_idx003692,test,CC1(C)S[C@@H]2[C@H](N=C(O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,MFKKRGRQTVLIAAVLAFFTASSPLLARTQGEPTQVQQKLAALEKQSGGRLGVALINTADRSQILYRGDERFAMCSTSKTMVAAAVLKQSETQHDILQQKMVIKKADLTNWNPVTEKYVDKEMTLAELSAATLQYSDNTAMNKLLEHLGGTSNVTAFARSIGDTTFRLDRKEPELNTAIPGDERDTTCPLAMAKSLHKLTLGDALAGAQRAQLVEWLKGNTTGGQSIRAGLPEGWVVGDKTGAGDYGTTNDIAVIWPEDRAPLILVTYFTQPQQDAKGRKDILAAAAKIVTEGL,seq_a6e7ffdc6ba32bc7,17alpha-hydroxyprogesterone +fold5_MD_idx003695,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,METLLVVGAGPKALAVAAKSHVLRQLGLSAPRVIAVEAHAVGGNWLASGGWTDGRHRLGTSPEKDIGFPYHSTWARGHNREINEAMMAFSWTSFLVEHGTYAEWIDRGRPSPQHHVWAKYLQWVARKIDLELVLGKVRTIRQRPTDGGAGWSVEVAGADGATTELEADGLMITGPGQSTKALAKHPRVLSIAEFWDLAGKRKLPISSRAAVIGGGQTAGSALDELVRHEMLTISVISPMATIYTRGESYFENSLFSDPTKWNALSIQERRDVIRRTDRGVFSVRVQESLLGDNRVHHLQGRVTRIVGQGDGVAVTLRNEMRADQVHNFDLVVDATGGQPLWFLDLFDSESADLLELAVGGPLTQQRIESSIGYDLAVTGLGAKLYLPNMAALAQGPGFPNLSCLGELSDRVLRAEPARVRAGARQLAAQ,seq_acc10781d3486fd6,vitamin d3 +fold5_MD_idx003696,test,CSc1ccc(C)cc1,MAKKVAVIGAGVSGLISLKCCVDEGLEPTCFERTEDIGGVWRFKENVEDGRASIYQSVVTNTSKEMSCFSDFPMPEDFPNFLHNSKLLEYFRIFAKKFDLLKYIQFQTTVLSVRKCPDFSSSGQWKVVTQSNGKEQSAVFDAVMVCSGHHILPHIPLKSFPGMERFKGQYFHSRQYKHPDGFEGKRILVIGMGNLGSDIAVELSKNAAQVFISTRHGTWVMSRISEDGYPWDSVFHTRFRSMLRNVLPRTAVKWMIEQQMNRWFNHENYGLEPQNKYIMKEPVLNDDVPSRLLCGAIKVKSTVKELTETSAIFEDGTVEENIDVIIFATGYSFSFPFLEDSLVKVENNMVSLYKYIFPAHLDKSTLACIGLIQPLGSIFPTAELQARWVTRVFKGLCSLPSERTMMMDIIKRNEKRIDLFGESQSQTLQTNYVDYLDELALEIGAKPDFCSLLFKDPKLAVRLYFGPCNSYQYRLVGPGQWEGARNAIFTQKQRILKPLKTRALKDSSNFSVSFLLKILGLLAVVVAFFCQLQWS,seq_d9275bc58990f071,vitamin d3 +fold5_MD_idx003699,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MAKKVAVIGAGVSGLISLKCCVDEGLEPTCFERTEDIGGVWRFKENVEDGRASIYQSVVTNTSKEMSCFSDFPMPEDFPNFLHNSKLLEYFRIFAKKFDLLKYIQFQTTVLSVRKCPDFSSSGQWKVVTQSNGKEQSAVFDAVMVCSGHHILPHIPLKSFPGMERFKGQYFHSRQYKHPDGFEGKRILVIGMGNSGSDIAVELSKNAAQVFISTRHGTWVMSRISEDGYPWDSVFHTRFRSMLRNVLPRTAVKWMIEQQMNRWFNHENYGLEPQNKYIMKEPVLNDDVPSRLLCGAIKVKSTVKELTETSAIFEDGTVEENIDVIIFATGYSFSFPFLEDSLVKVENNMVSLYKYIFPAHLDKSTLACIGLIQPLGSIFPTAELQARWVTRVFKGLCSLPSERTMMMDIIKRKEKRIDLFGESQSQTLQTNYVDYLDELALEIGAKPDFCSLLFKDPKLAVRLYFGPCNSYQYRLVGPGQWEGARNAIFTQKQRILKPLKTRALKDSSNFSVSFLLKILGLLAVVVAFFCQLQWS,seq_e1a04e3ee69c7adf,vitamin d2 +fold5_MD_idx003702,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MAGQTTVDSRRQPPEEVDVLVVGAGFSGLYALYRLRELGRSVHVIETAGDVGGVWYWNRYPGARCDIESIEYCYSFSEEVLQEWNWTERYASQPEILRYINFVADKFDLRSGITFHTTVTAAAFDEATNTWTVDTNHGDRIRARYLIMASGQLSVPQLPNFPGLKDFAGNLYHTGNWPHEPVDFSGQRVGVIGTGSSGIQVSPQIAKQAAELFVFQRTPAFAVPARNAPLDPEFLADLKKRYAEFREESRNTPGGTHRYQGPKSALEVSDEELVETLERYWQEGGPDILAAYRDILRDRDANERVAEFIRNKIRNTVRDPEVAERLVPKGYPFGTKRLILEIDYYEMFNRDNVHLVDTLSAPIETITPRGVRTSEREYELDSLVLATGFDALTGALFKIDIRGVGNVALKEKWAAGPRTYLGLSTAGFPNLFFIAGPGSPSALSNMLVSIEQHVEWVTDHIAYMFKNGLTRSEAVLEKEDEWVEHVNEIADETLYPMTASWYTGANVPGKPRVFMLYVGGFHRYRQICDEVAAKGYEGFVLT,seq_debb46401107d159,l-tyrosine +fold5_MD_idx003712,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MAGQTTVDSRRQPPEEVDVLVVGAGFSGLYALYRLRELGRSVHVIETAGDVGGVWYWNRYPGARCDIESIEYCYSFSEEVLQEWNWTERYASQPEILRYINFVADKFDLRSGITFHTTVTAAAFDEATNTWTVDTNHGDRIRARYLIMASGQLSVPQLPNFPGLKDFAGNLYHTGNWPHEPVDFSGQRVGVIGTGSSGIQVSPQIAKQAAELFVFQRTPNFAVPARNAPLDPEFLADLKKRYAEFREESRNTPGGTHRYQGPKSALEVSDEELVETLERYWQEGGPDILAAYRDILRDRDANERVAEFIRNKIRNTVRDPEVAERLVPKGYPFGTKRLILEIDYYEMFNRDNVHLVDTLSAPIETITPRGVRTSEREYELDSLVLATGFDALTGALFKIDIRGVGNVALKEKWAAGPRTYLGLSTAGFPNLFFIAGPGSPSALSNMLVSIEQHVEWVTDHIAYMFKNGLTRSEAVLEKEDEWVEHVNEIADETLYPMTASWYTGANVPGKPRVFMLYVGGFHRYRQICDEVAAKGYEGFVLT,seq_709701b2f8c35071,nadph +fold5_MD_idx003717,test,C=C(C)[C@@H]1CC=C2[C@H](O)CC[C@@H](C)[C@@]2(C)C1,MQFFSLVSIFLFLSFLFLLRKWKNSNSQSKKLPPGPWKIPILGSMLHMIGGEPHHVLRDLAKKYGPLMHLQLGEISAVVVTSRDMAKEVLKTHDVVFASRPKIVAMDIICYNQSDIAFSPYGDHWRQMRKICVMELLNAKNVRSFSSIRRDEVVRLIDSIRSDSSSGELVNFTQRIIWFASSMTCRSAFGQVLKGQDIFAKKIREVIGLAEGFDVVDIFPTYKFLHVLSGMKRKLLNAHLKVDAIVEDVINEHKKNLAAGKSNGALGGEDLIDVLLRLMNDTSLQFPITNDNIKAVIVDMFAAGTETSSTTTVWAMAEMMKNPSVFTKAQAEVREAFRDKVSFDENDVEELKYLKLVIKETLRLHPPSPLLVPRECREDTDINGYTIPAKTKVMVNVWALGRDPKYWDDAESFKPERFEQCSVDFFGNNFEFLPFGGGRRICPGMSFGLANLYLPLAQLLYHFDWKLPTGIMPRDLDLTELSGITAARKGGLYLNATPYQPSRE,seq_4255ce00539062bb,"3alpha,7alpha-dihydroxy-5beta-cholestane" +fold5_MD_idx003736,test,CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,MLLLGLLLLLPLLAGARLLWNWWKLRSLHLPPLAPGFLHLLQPDLPIYLLGLTQKFGPIYRLHLGLQDVVVLNSKRTIEEAMVKKWADFAGRPEPLTYKLVSRNYPDLSLGDYSLLWKAHKKLTRSALLLGIRDSMEPVVEQLTQEFCERMRAQPGTPVAIEEEFSLLTCSIICYLTFGDKIKDDNLMPAYYKCIQEVLKTWSHWSIQIVDVIPFLRFFPNPGLRRLKQAIEKRDHIVEMQLRQHKESLVAGQWRDMMDYMLQGVAQPSMEEGSGQLLEGHVHMAAVDLLIGGTETTANTLSWAVVFLLHHPEIQQRLQEELDHELGPGASSSRVPYKDRARLPLLNATIAEVLRLWPVVPLALPHRTTRPSSISGYDIPEGTVIIPNLQGAHLDETVWERPHEFWPDRFLEPGKNSRALAFGCGARVCLGEPLARLELFVVLTRLLQAFTLLPSGDALPSLQPLPHCSVILKMQPFQVRLQPRGMGAHSPGQSQ,seq_a8cc192821ebd29a,6-methyltetrahydropterin +fold5_MD_idx003737,test,CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,MLLLGLLLLLPLLAGARLLWNWWKLRSLHLPPLAPGFLHLLQPDLPIYLLGLTQKFGPIYRLHLGLQDVVVLNSKRTIEEAMVKKWADFAGRPEPLTYKLVSRNYPDLSLGDYSLLWKAHKKLTRSALLLGIRDSMEPVVEQLTQEFCERMRAQPGTPVAIEEEFSLLTCSIICYLTFGDKIKDDNLMPAYYKCIQEVLKTWSHWSIQIVDVIPFLRFFPNPGLRRLKQAIEKRDHIVEMQLRQHKESLVAGQWRDMMDYMLQGVAQPSMEEGSGQLLEGHVHMAAVDLLICGTETTANTLSWAVVFLLHHPEIQQRLQEELDHELGPGASSSRVPYKDRARLPLLNATIAEVLRLRPVVPLALPHRTTRPSSISGYDIPEGTVIIPNLQGAHLDETVWERPHEFWPDRFLEPGKNSRALAFGCGARVCLGEPLARLELFVVLTRLLQAFTLLPSGDALPSLQPLPHCSVILKMQPFQVRLQPRGMGAHSPGQSQ,seq_819e51eeaaa45d17,6-methyltetrahydropterin +fold5_WT_idx003739,test,CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N=C(O)N3CCN=C3O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGDCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGCMLKDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP,seq_1cfc383ac4a8b037,l-tyrosine +fold5_WT_idx003740,test,CC1(C)S[C@@H]2[C@H](N=C([O-])[C@H](N=C(O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O.[Na+],MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGDCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGCMLKDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP,seq_1cfc383ac4a8b037,l-tyrosine +fold5_MD_idx003742,test,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,MLLLGLLLLLPLLAGARLLWNWWKLRSLHLPPLAPGFLHLLQPDLPIYLLGLTQKFGPIYRLHLGLQDVVVLNSKRTIEEAMVKKWADFAGRPEPLTYKLVSRNYPDRSLGDYSLLWKAHKKLTRSALLLGIRDSMEPVVEQLTQEFCERMRAQPGTPVAIEEEFSLLTCSIICYLTFGDKIKDDNLMPAYYKCIQEVLKTWSHWSIQIVDVIPFLRFFPNPGLRRLKQAIEKRDHIVEMQLRQHKESLVAGQWRDMMDYMLQGVAQPSMEEGSGQLLEGHVHMAAVDLLIGGTETTANTLSWAVVFLLHHPEIQQRLQEELDHELGPGASSSRVPYKDRARLPLLNATIAEVLRLRPVVPLALPHRTTRPSSISGYDIPEGTVIIPNLQGAHLDETVWERPHEFWPDRFLEPGKNSRALAFGCGARVCLGEPLARLELFVVLTRLLQAFTLLPSGDALPSLQPLPHCSVILKMQPFQVRLQPRGMGAHSPGQSQ,seq_9ef904f7934f3821,l-phenylalanine +fold5_WT_idx003747,test,CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O,MLKVISSLLFYMTASLMAVASPLAHSGESRGEYPTVSEIPVGEVRLYQIDDGVWSHIATHTFDGVVYPSNGLIVRDGDELLLIDTAWGTKNTVALLAEIEKQIGLPVTRSVSTHFHDDRVGGVDALRAAGVATYASPSTRRLAEAEGNEVPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSANVLYGGCAVLELSRTSAGNVADADLAEWPGSVERIQQHYPEAEVVIPGHGLPGGLDLLQHTANVVKAHTNRSVAE,seq_4750c01bdab1b100,l-tryptophan +fold5_WT_idx003756,test,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12,MLKVISSLLFYMTASLMAVASPLAHSGESRGEYPTVSEIPVGEVRLYQIDDGVWSHIATHTFDGVVYPSNGLIVRDGDELLLIDTAWGTKNTVALLAEIEKQIGLPVTRSVSTHFHDDRVGGVDALRAAGVATYASPSTRRLAEAEGNEVPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSANVLYGGCAVLELSRTSAGNVADADLAEWPGSVERIQQHYPEAEVVIPGHGLPGGLDLLQHTANVVKAHTNRSVAE,seq_4750c01bdab1b100,tetrahydrobiopterin +fold5_WT_idx003759,test,CCN1CCN(C(O)=N[C@@H](C(O)=N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O,MKLLLYPLLLFLVIPAFAQADFEHAISDLEAHNQAKIGVALVSENGNLIQGYRANERFAMCSTFKLPLAALVLSRIDAGEENPERKLHYDSAFLEEYAPAAKRYVATGYMTVTEAIQSALQLSDNAAANLLLKEVGGPPLLTKYFRSLGDKVSRLDRIEPTLNTNTPGDERDTTTPMSMAQTVSKLIFGDTLTYKSKGQLRRLLIGNQTGDKTIRAGLPDSWVTGDKTGSCANGGRNDVAFFITTAGKKYVLSVYTNAPELQGEERALLIASVAKLARQYVVH,seq_2531c5e4dc299b6a,tetrahydrobiopterin +fold5_WT_idx003765,test,CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(=N)[nH]1,MKLLLYPLLLFLVIPAFAQADFEHAISDLEAHNQAKIGVALVSENGNLIQGYRANERFAMCSTFKLPLAALVLSRIDAGEENPERKLHYDSAFLEEYAPAAKRYVATGYMTVTEAIQSALQLSDNAAANLLLKEVGGPPLLTKYFRSLGDKVSRLDRIEPTLNTNTPGDERDTTTPMSMAQTVSKLIFGDTLTYKSKGQLRRLLIGNQTGDKTIRAGLPDSWVTGDKTGSCANGGRNDVAFFITTAGKKYVLSVYTNAPELQGEERALLIASVAKLARQYVVH,seq_2531c5e4dc299b6a,tetrahydrobiopterin +fold5_MD_idx003765,test,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O,MSCPIDKRRTLIAFLRRLRDLGQPPRSVTSKASASRAPKEVPLCPLMTDGETRNVTSLPGPTNWPLLGSLLEIFWKGGLKKQHDTLAEYHKKYGQIFRMKLGSFDSVHLGSPSLLEALYRTESAHPQRLEIKPWKAYRDHRNEAYGLMILEGQEWQRVRSAFQKKLMKPVEIMKLDKKINEVLADFLERMDELCDERGRIPDLYSELNKWSFESICLVLYEKRFGLLQKETEEEALTFITAIKTMMSTFGKMMVTPVELHKRLNTKVWQAHTLAWDTIFKSVKPCIDNRLQRYSQQPGADFLCDIYQQDHLSKKELYAAVTELQLAAVETTANSLMWILYNLSRNPQAQRRLLQEVQSVLPDNQTPRAEDLRNMPYLKACLKESMRLTPSVPFTTRTLDKPTVLGEYALPKGTVLMLNTQVLGSSEDNFEDSHKFRPERWLQKEKKINPFAHLPFGIGKRMCIGRRLAELQLHLALCWIIQKYDIVATDNEPVEMLHLGILVPSRELPIAFRPR,seq_d35acc19d3cbca98,tetrahydrobiopterin +fold5_WT_idx003768,test,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)Cc3cccs3)[C@H]2SC1,MFKLLSKLLVYLTASIMAIASPLAFSVDSSGEYPTVSEIPVGEVRLYQIADGVWSHIATRSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEVEGSEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYPEAQFVIPGHGLPGGLDLLKHTTNVVKAHTNRSVVE,seq_69d2ebe76123272c,cu2+ +fold5_MD_idx003769,test,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O,MTDTATTPQTTDAPAFPSNRSCPYQLPDGYAQLRDTPGPLHRVTLYDGRQAWVVTKHEAARKLLGDPRLSSNVTDDNFPATSPAFEAVRESPQAFIGLDPPEHGTRRRMTISEFTVKRIKGMRPEVEEVVHGFLDEMLAAGPTADLVSQFALPVPSMVICRLLGVPYADHEFFQDASKRLVQSTDAQSALTARNDLAGYLDGLITQFQTEPGAGLVGALVADQLANGEIDREELISTAMLLLIAGHETTASMTSLSVITLLDHPEQYAALRADRSLVPGAVEELLRYLAIADIAGGRVATADIEVEGHLIRAGEGVIVVNSIANRDGTVYEDPDALDIHRSARHHLAFGFGVHQCLGQNLARLELEVILNALMDRVPTLRLAVPVEQLVLRPGTTIQGVNELPVTW,seq_3d9833de214a663a,cu2+ +fold5_MD_idx003771,test,C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]12,MTDTATTPQTTDAPAFPSNRSCPYQLPDGYAQLRDTPGPLHRVTLYDGRQAWVVTKHEAARKLLGDPRLSSNVTDDNFPATSPAFEAVRESPQAFIGLDPPEHGTRRRMTISEFTVKRIKGMRPEVEEVVHGFLDEMLAAGPTADLVSQFALPVPSMVICRLLGVPYADHEFFQDASKRLVQSTDAQSALTARNDLAGYLDGLITQFQTEPGAGLVGALVADQLANGEIDREELISTAMLLLIAGHETTASMTSLSVITLLDHPEQYAALRADRSLVPGAVEELLRYLAIADIAGGRVATADIEVEGHLIRAGEGVIVVNSIANRDGTVYEDPDALDIHRSARHHLAFGFGVHQCLGQNLARLELEVILNALMDRVPTLRLAVPVEQLVLRPGTTIQGVNELPVTW,seq_3d9833de214a663a,cu2+ +fold5_MD_idx003781,test,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MNDRADFVVPDITTRKNVGLSHDANDFTLPQPLDRYSAEDHATWATLYQRQCKLLPGRACDEFMEGLERLEVDADRVPDFNKLNQKLMAATGWKIVAVPGYIPDDVFFEHLANRRFPVTWWLREPHQLDYLQEPDVFHDLFGHVPLLINPVFADYLEAYGKGGVKAKALGALPMLARLYFYTVEFGLINTPAGMRIYGAGILSSKSESIYCLDSASPNRVGFDLMRIMNTRYRIDTFQKTYFVIDSFKQLFDATAPDFAPLYLQLADAQPWGAGDVAPDDLVLNAGDRQGWADTEDV,seq_ee84d303a1641f69,4-tert-butylcatechol +fold5_MD_idx003805,test,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MNKPIKNIVIVGGGTAGWMAASYLVRALQQQANITLIESAAIPRIGVGEATIPSLQKVFFDFLGIPEREWMPQVNGAFKAAIKFVNWRKSPDPSRDDHFYHLAGNVPNCDGVPLTHYWLRKREQGFQQPMEYACYPQPGALDGKLAPCLSDGTRQMSHAWHFDAHLVADFLKRWAVERGVNRVVDEVVDVRLNNRGYISNLLTKEGRTLEADLFIDCSGMRGLLINQALKEPFIDMSDYLLCDSAVASAVPNDDARDGVEPYTSSIAMNSGWTWKIPMLGRFGSGYVFSSHFTSRDQATADFLKLWGLSDNQPLNQIKFRVGRNKRAWVNNCVSIGLSSCFLEPLESTGIYFIYAALYQLVKHFPDTSFDPRLSDAFNAEIVHMFDDCRDFVQAHYFTTSRDDTPFWLANRHDLRLSDAIKEKVQRYKAGLPLTTTSFDDSTYYETFDYEFKNFWLNGNYYCIFAGLGMLPDRSLPLLQHRPESIEKAEAMFASIRREAERLRTSLPTNYDYLRSLRDGDAGLSRGQRGPKLAAQESL,seq_84447c08abb19f6b,penicillin n +fold5_WT_idx003806,test,CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(=N)[nH]1,MELPNIMHPVAKLSTALAAALMLSGCMPGEIRPTIGQQMETGDQRFGDLVFRQLAPNVWQHTSYLDMPGFGAVASNGLIVRDGGRVLVVDTAWTDDQTAQILNWIKQEINLPVALAVVTHAHQDKMGGMDALHAAGIATYANALSNQLAPQEGMVAAQHSLTFAANGWVEPATAPNFGPLKVFYPGPGHTSDNITVGIDGTDIAFGGCLIKDSKAKSLGNLGDADTEHYAASARAFGAAFPKASMIVMSHSAPDSRAAITHTARMADKLR,seq_a3a803ee082747a5,15-hpete +fold5_WT_idx003813,test,N=C(N)Nc1cccc([N+](=O)[O-])c1,MSSKPKPIEIIGAPFSKGQPRGGVEKGPAALRKAGLVEKLKETEYNVRDHGDLAFVDVPNDSPFQIVKNPRSVGKANEQLAAVVAETQKNGTISVVLGGDHSMAIGSISGHARVHPDLCVIWVDAHTDINTPLTTSSGNLHGQPVAFLLKELKGKFPDVPGFSWVTPCISAKDIVYIGLRDVDPGEHYIIKTLGIKYFSMTEVDKLGIGKVMEETFSYLLGRKKRPIHLSFDVDGLDPVFTPATGTPVVGGLSYREGLYITEEIYKTGLLSGLDIMEVNPTLGKTPEEVTRTVNTAVALTLSCFGTKREGNHKPETDYLKPPK,seq_44a3a3d61c09ecbb,arachidonate +fold5_MD_idx003814,test,CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O,MDTTVPTFSLAELQQGLHQDEFRRCLRDKGLFYLTDCGLTDTELKSAKDLVIDFFEHGSEAEKRAVTSPVPTMRRGFTGLESESTAQITNTGSYSDYSMCYSMGTADNLFPSGDFERIWTQYFDRQYTASRAVAREVLRATGTEPDGGVEAFLDCEPLLRFRYFPQVPEHRSAEEQPLRMAPHYDLSMVTLIQQTPCANGFVSLQAEVGGAFTDLPYRPDAVLVFCGAIATLVTGGQVKAPRHHVAAPRRDQIAGSSRTSAVFFLRPNADFTFSVPLARECGFDVSLDGETATFQDWIGGNYVNIRRTSKA,seq_853001ef5145d170,arachidonate +fold5_WT_idx003821,test,[Zn+2],MSAIFAERALLPEGWARNVRFEISADGVLAEIRPDANADGAERLGGAVLPGMPNLHSHAFQRAMAGLAEVAGNPNDSFWTWRELMYRMVARLSPEQIEVIACQLYIEMLKAGYTAVAEFHYVHHDLDGRSYADPAELSLRISRAASAAGIGLTLLPVLYSHAGFGGQPASEGQRRFINGSEAYLELLQRLRAPLEAAGHSLGLCFHSLRAVTPQQIATVLAAGHDDLPVHIHIAEQQKEVDDCQAWSGRRPLQWLYENVAVDQRWCLVHATHADPAEVAAMARSGAVAGLCLSTEANLGDGIFPATDFLAQGGRLGIGSDSHVSLSVVEELRWLEYGQRLRDRKRNRLYRDDQPMIGRTLYDAALAGGAQALGQPIGSLAVGRRADLLVLDGNDPYLASAEGDALLNRWLFAGGDRQVRDVMVAGRWVVRDGRHAGEERSARAFVQVLGELLD,seq_04e9ab7f8814ce56,fe2+ +fold5_WT_idx003823,test,CN(C)C(=N)NCCC[C@H](N)C(=O)O,MASLGHPATFGRATHVVVRALPESLAQQALRRTKGDEVDFARAERQHQLYVGVLGSKLGLQVVQLPADESLPDCVFVEDVAVVCEETALITRPGAPSRRKEADMMKEALEKLQLNIVEMKDENATLDGGDVLFTGREFFVGLSKRTNQRGAEILADTFKDYAVSTVPVVDALHLKSFCSMAGPNLIAIGSSESAQKALKIMQQMSDHRYDKLTVPDDTAANCIYLNIPSKGHVLLHRTPEEYPESAKVYEKLKDHMLIPVSNSELEKVDGLLTCSSVLINKKVDS,seq_efe901fc966e8381,cu2+ +fold5_MD_idx003823,test,CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O,MDTTVPTFSLAELQQGLHQDEFRRCLRDKGLFYLTDCGLTDTELKSAKDLVIDFFEHGSEAEKRAVTSPVPTMRRGFTGLESESTAQITNTGSYSDYSMCYSMGTADNLFPSGDFERIWTQYFDRQYTASRAVAREVLRATGTEPDGGVEAFLDCEPLLRFRYFPQVPEHRSAEEQPLRMAPHYDLSMVTLIQQTPCANGFVSLQAEVGGAFTDLPYRPDAVLVFCGAIATLVTGGQVKAPRHHVAAPRRDQIAGSSRTSMVFFLRPNADFTFSVPLARECGFDVSLDGETATFQDWIGGNYVNMRRTSKA,seq_e2ff3bd43acac9b2,cu2+ +fold5_MD_idx003831,test,CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O,MDTTVPTFSLAELQQGLHQDEFRRCLRDKGLFYLTDCGLTDTELKSAKDLVIDFFEHGSEAEKRAVTSPVPTMRRGFTGLESESTAQITNTGSYSDYSMCYSMGTADNLFPSGDFERIWTQYFDRQYTASRAVAREVLRATGTEPDGGVEAFLDCEPLLRFRYFPQVPEHRSAEEQPLRMAPHYDLSMVTLIQQTPCANGFVSLQAEVGGAFTDLPYRPDAVLVFCGAIATLVTGGQVKAPRHHVAAPRRDQIAGSSRTSSVFFLRPNADFTFSIPLARECGFDVSLDGETATFQDWIGGNYVMIRRTSKA,seq_6f6c931644a9191f,nadph +fold5_WT_idx003840,test,N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(O)n1,MILSDKDIIDYVTSKRIIIKPFNKDFVGPCSYDVTLGDEFIIYDDEVYDLSKELNYKRIKIKNSILVCPLNYNLTEEKINYFKEKYNVDYVVEGGVLGTTNEYIELPNDISAQYQGRSSLGRVFLTSHQTAGWIDAGFKGKITLEIVAFDKPVILYKNQRIGQLIFSKLLSPADVGYSERKTSKYAYQKSVMPSLIHLDNHKKD,seq_3e1b7ba21bf5ca6f,nadph +fold5_WT_idx003847,test,NC1(C(=O)O)CC1,MNLNRFERYPLTFGPSPITPLKRLSEHLGGKVELYAKREDCNSGLAFGGNKTRKLEYLIPEAIEQGCDTLVSIGGIQSNQTRQVAAVAAHLGMKCVLVQENWVNYSDAVYDRVGNIEMSRIMGADVRLDAAGFDIGIRPSWEKAMSDVVERGGKPFPIPAGCSEHPYGGLGFVGFAEEVRQQEKELGFKFDYIVVCSVTGSTQAGMVVGFAADGRSKNVIGVDASAKPEQTKAQILRIARHTAELVELGREITEEDVVLDTRFAYPEYGLPNEGTLEAIRLCGSLEGVLTDPVYEGKSMHGMIEMVRRGEFPDGSKVLYAHLGGAPALNAYSFLFRNG,seq_0674bf69ff574e63,acetaldehyde +fold5_WT_idx003853,test,[Mg+2],MALAIRSSLRAAAMGRKAFRQAVPVRVAPAQRVRSVTTASAEITAYSVEEKGPKDSLEYRMFFKQGAKEVSCWHEIPLYAGDGHLHYICEIPKETSAKMEVATDEPRTPIKQDVKKGKLRFYPYNINWNYGMLPQTWEDPGHTDATLGAAGDNDPVDVVEIGAAAAKRGGVYKVKPVGVLAMIDDGELDWKVIAISADDPKAALCNDVEDVEKHFPGEIQKVLEWFRDYKIPDGKPANKFGYDNKCMNKEFTLNVIKETHEAYVKLKSGARANSEELSLI,seq_7b8047d1e7b624b6,2-methylpropanal +fold5_WT_idx003861,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MPIVVTQAHIDRVGIAADLLDASPVSLQVLGRPTAINTVVIKTYIAAVMELASKQGGSLAGVDIRPSVLLKDTAIFTKPKAKSADVESDVDVLDTGIYSVPGLARKPVTHRWPSEGIYSGVTALMGATGSGKSITLNEKLRPDVLIRWGEVAEAYDELDTAVHISTLDEMLIVCIGLGALGFNVAVDSVRPLLFRLKGAASAGGIVAVFYSLLTDISNLFTQYDCSVVMVVNPMVDAEKIEYVFGQVMASTVGAILCADGNVSRTMFRTNKGRIFNGAAPLAADTHMPSMDRPTSMKALDHTSIASVAPLERGSVDTDDRNSAPRRGANFSL,seq_9731120db2430881,nadp+ +fold5_WT_idx003866,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSTGEAIPRVAVVVFILNGNSILLGRRRSSIGNSTFALPGGHLEFGESFEECAAREVMEETGLKIEKMKLLTVTNNVFKEAPTPSHYVSVSIRAVLVDPSQEPKNMEPEKCEGWDWYDWENLPKPLFWPLEKLFGSGFNPFTHGGGD,seq_3444630d43480e4d,nadp+ +fold5_MD_idx003867,test,CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,MKEVIAVKEITRFKTRTEEFSPYAWCKRMLENDPVSYHEGTDTWNVFKYEDVKRVLSDYKHFSSVRKRTTISVGTDSEEGSVPEKIQITESDPPDHRKRRSLLAAAFTPRSLQNWEPRIQEIADELIGQMDGGTEIDIVASLASPLPIIVMADLMGVPSKDRLLFKKWVDTLFLPFDREKQEEVDKLKQVAAKEYYQYLYPIVVQKRLNPADDIISDLLKSEVDGEMFTDDEVVRTTMLILGAGVETVSHLLANSFYSLLYDDKEVYQELHENLDLVPQAVEEMLRFRFNLIKLDRTVKEDNDLLGVELKEGDSVVVWMSAANMDEEMFEDPFTLNIHRPNNKKHLTFGNGPHFCLGAPLARLEAKIALTAFLKKFKHIEAVPSFQLEENLTDSITGQTLTSLPLKASRM,seq_d3c352982c046fb2,l-aspartate 4-semialdehyde +fold5_MD_idx003870,test,CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,MKEVIAVKEITRFKTRTEEFSPYAWCKRMLENDPVSYHEGTDTWNVFKYEDVKRVLSDYKHFSSVRKRTTISVGTDSEEGSVPEKIQINESDPPDHRKRRSLLAATFTPRSLQNWEPRIQEIADELIGQMDGGTEIDIVASLASPLPIIVMADLMGVPSKDRLLFKKWVDTLFLPFDREKQEEVDKLKQVAAKEYYQYLYPIVVQKRLNPADDIISDLLKSEVDGEMFTDDEVVRTTMLILGAGVETTSHLLANSFYSLLYDDKEVYQELHENLDLVPQAVEEMLRFRFNLIKLDRTVKEDNDLLGVELKEGDSVVVWMSAANMDEEMFEDPFTLNIHRPNNKKHLTFGNGPHFCLGAPLARLEAKIALTAFLKKFKHIEAVPSFQLEENLTDSITGQTLTSLPLKASLM,seq_d746e0233490bc69,phosphate +fold5_MD_idx003871,test,CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,MKEVIAVKEITRFKTRTEEFSPYAWCKRMLENDPVSYHEGTDTWNVFKYEDVKRVLSDYKHFSSVRKRTTISVGTDSEEGSVPEKIQITESDPPDHRKRRSLLAATFTPRSLQNWEPRIQEIADELIGQMDGGTEIDIVASLASPLPIIVMADLMGVPSKDRLLFKKWVDTLFLPFDREKQEEVDKLKQVAAKEYYQYLYPIVVQKRLNPADDIISDLLKSEVDGEMFTDDEVVRTTMLILGAGVETTSHLLANSFYSLLYDDKEVYQELHENLDLVPQAVEEMLRFRFNLIKLDRTVKEDNDLLGVELKEGDSVVVWMSAANMDEEMFEDPFTLNIHRPNNKKHLTFGNGPHFCLGAPLARLEAKIALTAFLKKFKHIEAVPSFQLEENLTDSITGQTLTSLPLKASRM,seq_d7910906ea9deb6b,nad+ +fold5_MD_idx003874,test,CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,MKEVIAVKEITRFKTRTEEFSPYAWCKRMLENDPVSYHEGTDTWNVFKYEDVKRVLSDYKHFSSVRKRTTISVGTDSEEGSVPEKIQITESDPPDHRKRRSLLAAAFTPRSLQNWEPRIQEIADELIGQMDGGTEIDIVASLASPLPIIVMADLMGVPSKDRLLFKKWVDTLFLPFDREKQEEVDKLKQVAAKEYYQYLYPIVVQKRLNPADDIISDLLKSEVDGEMFTDDEVVRTTMLILGAGVETTSHLLANSFYSLLYDDKEVYQELHENLDLVPQAVEEMLRFRFNLIKLDRTVKEDNDLLGVELKEGDSVVVWMSAANMDEEMFEDPFTLNIHRPNNKKHLTFGNGPHFCLGAPLARLEAKIALTAFLKKFKHIEAVPSFQLEENLTDSWTKQTLTSLPLKASRM,seq_e8222320a5cdd39f,nad+ +fold5_WT_idx003880,test,Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)nc1O,MSTGEAIPRVAVVVFILNGNSILLGRRRSSIGNSTFALPGGHLEFGESFEECAAREVMEETGLKIEKMKLLTVTNNVFKEAPTPSHYVSVSIRAVLVDPSQEPKNMEPEKCEGWDWYDWENLPKPLFWPLEKLFGSGFNPFTHGGGD,seq_3444630d43480e4d,nad+ +fold5_MD_idx003884,test,O=Cc1ccccc1,MKFDKPAGENPIDQLKVVGRPHDRIDGPLKTTGTARYAYEWHEEAPNAAYGYIVGSAIAKGRLTALDTDAAQKAPGVLAVITASNAGALGKGDKNTARLLGGPTIEHYHQAIALVVAETFEQARAAASLVQAHYRRNKGAYSLADEKQAVNQPPEDTPDKNVGDFDGAFTSAAVKIDATYTTPDQSHMAMEPHASMAVWDGNKLTLWTSNQMIDWCRTDLAKTLKVPVENVRIISPYIGGGFGGKLFLRSDALLAALAARAVKRPVKVMLPRPSIPNNTTHRPATLQHLRIGADQSGKITAISHESWSGNLPGGTPETAVQQSELLYAGANRHTGLRLATLDLPEGNAMRAPGEAPGLMALEIAIDELAEKAGIDPVEFRILNDTQVDPADPTRCFSRRQLIECLRTGADKFGWKQRNATPGQVRDGEWLVGHGVAAGFKNNLLEKSGARVHLEQNGTVTVETDMTDIGTGSYTILAQTAAEMLGVPLEQVAVHLGDSSFPVSAGSGGQWGANTSTSGVYAACMKLREMIASAVGFDPEQSQFADGKITNGTRSATLHEATAGGRLTAEESIEFGTLSKEYQQSTFAGHFVEVGVHSATGEVRVRRMLAVCAAGRILNPKTARSQVIGAMTMGMGAALMEELAVDDRLGYFVNHDMAGYEVPVHADIPKQEVIFLDDTDPISSPMKAKGVGELGLCGVSAAIANAVYNATGIRVRDYPITLDKLLDKLPDVV,seq_a83ba3902dd41b5d,nad+ +fold5_WT_idx003888,test,N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(O)n1,MKMIEVVAAIIERDGKILLAQRPAQSDQAGLWEFAGGKVEPDESQRQALVRELREELGIEATVGEYVASHQREVSGRIIHLHAWHVPDFHGTLQAHEHQALVWCSPEEALQYPLAPADIPLLEAFMALRAARPAD,seq_d8d2e2676e243906,nad+ +fold5_MD_idx003890,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MKIVLVLYDAGKHAADEEKLYGCTENKLGIANWLKDQGHELITTSDKEGETSELDKHIPDADIIITTPFHPAYITKERLDKAKNLKLVVVAGVGSDHIDLDYINQTGKKISVLEVTGSNVVSVAEHVVMTMLVLVRNFVPAHEQIINHDWEVAAIAKDAYDIEGKTIATIGAGRIGYRVLERLLPFNPKELLYYQPQALPKEAEEKVGARRVENIEELVAQADIVTVNAPLHAGTKGLINKELLSKFKKGAWLVNTARGAICVAEDVAAALESGQLRGYGGDVWFPQPAPKDHPWRDMRNKYGAGNAMTPHYSGTTLDAQTRYAEGTKNILESFFTGKFDYRPQDIILLNGEYVTKAYGKHDKK,seq_c45799c8f466b708,nad+ +fold5_MD_idx003892,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MKIVLVLYDAGKHAADEEKLYGCTENKLGIANWLKDQGHELITTSDKEGETSELDKHIPDADIIITTPFHPAYITKERLDKAKNLKLVVVAGVGSDHIDLDYINQTGKKISVLEVTGSNVVSVAEHVVMTMLVLVRNFVPAHEQIINHDWEVAAIAKDAYDIEGKTIATIGAGRIGYRVLERLLPFNPKELLYYAYQALPKEAEEKVGARRVENIEELVAQADIVTVNAPLHAGTKGLINKELLSKFKKGAWLVNTARGAICVAEDVAAALESGQLRGYGGDVWFPQPAPKDHPWRDMRNKYGAGNAMTPHYSGTTLDAQTRYAEGTKNILESFFTGKFDYRPQDIILLNGEYVTKAYGKHDKK,seq_aed915d0aa777744,nad+ +fold5_MD_idx003893,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MKIVLVLYDAGKHAADEEKLYGCTENKLGIANWLKDQGHELITTSDKEGETSELDKHIPDADIIITTPFHPAYITKERLDKAKNLKLVVVAGVGSDHIDLDYINQTGKKISVLEVTGSNVVSVAEHVVMTMLVLVRNFVPAHEQIINHDWEVAAIAKDAYDIEGKTIATIGAGRIGYRVLERLLPFNPKELLYYQHQALPKEAEEKVGARRVENIEELVAQADIVTVNAPLHAGTKGLINKELLSKFKKGAWLVNTARGAICVAEDVAAALESGQLRGYGGDVWFPQPAPKDHPWRDMRNKYGAGNAMTPHYSGTTLDAQTRYAEGTKNILESFFTGKFDYRPQDIILLNGEYVTKAYGKHDKK,seq_8ee6774add6f0fad,nad+ +fold5_WT_idx003894,test,N=c1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O3)c2[nH]1,MIVVLVDPRRPTLVPVEAIEFLRGEVQYTEEMPVAVPWSLPAARSAHAGNDAPVLLSSDPNHPAVITRLAAGARLISAPDSQRGERLVDAVAMMDKLRTAGPWESEQTHDSLRRYLLEETYELLDAVRSGSVDQLREELGDLLLQVLFHARIAEDASQSPFTIDDVADTLMRKLGNRAPGVLAGESISLEDQLAQWEAAKASEKARKSVADDVHTGQPALALAQKVIQRAQKAGLPAHLIPDEITSVSVSADVDAENTLRTAVLDFIDRLRCAERAIAVARRGSNVAEQLDVTPLGVITEQEWLAHWPTAVNDSRGGSKKRKGMR,seq_73e80b6fe76fd792,nad+ +fold5_WT_idx003898,test,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MIVVLVDPRRPTLVPVEAIEFLRGEVQYTEEMPVAVPWSLPAARSAHAGNDAPVLLSSDPNHPAVITRLAAGARLISAPDSQRGERLVDAVAMMDKLRTAGPWESEQTHDSLRRYLLEETYELLDAVRSGSVDQLREELGDLLLQVLFHARIAEDASQSPFTIDDVADTLMRKLGNRAPGVLAGESISLEDQLAQWEAAKASEKARKSVADDVHTGQPALALAQKVIQRAQKAGLPAHLIPDEITSVSVSADVDAENTLRTAVLDFIDRLRCAERAIAVARRGSNVAEQLDVTPLGVITEQEWLAHWPTAVNDSRGGSKKRKGMR,seq_73e80b6fe76fd792,nad+ +fold5_WT_idx003901,test,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MIVVLVDPRRPALVPVDAVEFLTGDVQYTEEMPVKVPWSLPSARPAYDGEDAPVLLSSDPEHPVVKARLAAGDRLIAAPEPQPGERLVDAVALMDKLRTSGPWESEQTHDSLRRYLLEETYELFDAVRSGNADELREELGDVLLQVLFHARIAEDAPHHPFSIDDVADALVRKLGNRVPAVLAGESISLDEQLAQWEERKAQEKKVKARASSMDDVPTGQPALALAQKVLARVSQAGLPAELIPASLTSVSVSADTDSENELRTAVLEFMDTVREVEAAVAAGRRGEDVPEELDVAPLGVISEDEWRAYWPGAESSASEAEPEE,seq_ca9c596e5d3b5c94,nad+ +fold5_WT_idx003903,test,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MIVVLVDPRRPALVPVDAVEFLTGDVQYTEEMPVKVPWSLPSARPAYDGEDAPVLLSSDPEHPVVKARLAAGDRLIAAPEPQPGERLVDAVALMDKLRTSGPWESEQTHDSLRRYLLEETYELFDAVRSGNADELREELGDVLLQVLFHARIAEDAPHHPFSIDDVADALVRKLGNRVPAVLAGESISLDEQLAQWEERKAQEKKVKARASSMDDVPTGQPALALAQKVLARVSQAGLPAELIPASLTSVSVSADTDSENELRTAVLEFMDTVREVEAAVAAGRRGEDVPEELDVAPLGVISEDEWRAYWPGAESSASEAEPEE,seq_ca9c596e5d3b5c94,nad+ +fold5_MD_idx003910,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MKIVLVLYDAGKHAADEEKLYGCTENKLGIANWLKDQGHELITTSDKEGETSELDKHIPDADIIITTPFHPAYITKERLDKAKNLKLVVVAGVGSDHIDLDYINQTGKKISVLEVTGSNVVSVAEHVVMTMLVLVRNFVPAHEQIINHDWEVAAIAKDAYDIEGKTIATIGAGRIGYRVLERLLPFDPKELLYYDYQALPKEAEEKVGARRVENIEELVAQADIVTVNAPLHAGTKGLINKELLSKFKKGAWLVNTARGAICVAEDVAAALESGQLRGYGGDVWFPQPAPKDHPWRDMRNKYGAGNAMTPHYSGTTLDAQTRYAEGTKNILESFFTGKFDYRPQDIILLNGEYVTKAYGKHDKK,seq_efb49612ad1e9ce1,nad+ +fold5_WT_idx003912,test,O=P([O-])([O-])OP(=O)([O-])[O-],MSFRFGQHLIKPSVVFLKTELSFALVNRKPVVPGHVLVCPLRPVERFRDMSPEEVADLFQAAQRVGTVVEKHFQGTSLTFSMQDGPEAGQTVKHVHVHILPRKAGDFHRNDSIYDALEKHDREDKDSPALWRSEEEMAAEAAALRVYFQ,seq_4458774c1714f52d,d-glyceraldehyde 3-phosphate +fold5_MD_idx003919,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MREDTKVYDITIIGGGPVGLFTAFYGGMRQASVKIIESLPQLGGQLSALGPEKYIYDVAGFPKIRAQELINNLKEQMAKFDQTICLEQAVESVEKQADGVFKLVTNEETHYSKTVIITAGNGAFKPRKLELENAEQYEGKNLHYFVDDLQKFAGRRVAILGGGDSAVDWALMLEPIAKEVSIIHRRDKFRAHEHSVENLHASKVNVLTPFVPAELIGEDKIEQLVLEEVKGDRKEILEIDDLIVNYGFVSSLGPIKNWGLDIEKNSIVVKSTMETNIEGFFAAGDICTYEGKVNLIASGFGEAPTAVNNAKAYMDPKARVQPLHSTSLFENK,seq_91b8138fe1d972aa,"glycerate 1,3-bisphosphate" +fold5_MD_idx003929,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MADWVTGKVTKVQNWTDALFSLTVHAPVLPFTAGQFTKLGLEIDGERVQRAYSYVNSPDNPDLEFYLVTVPDGKLSPRLAALKPGDEVQVVSEAAGFFVLDEVPHCETLWMLATGTAIGPYLSILQLGKDLDRFKNLVLVHAARYAADLSYLPLMQELEKRYEGKLRIQTVVSRETAAGSLTGAIPALIESGELESTIGLPMNKETSHVMLCGNPQMVRDTQQLLKETRQMTKHLRRRPGHMTAEHYW,seq_a6aaee2cfa8a6c2e,4-aminobutanal +fold5_MD_idx003933,test,CCC=O,MTKKIKCALIGPGNIGTDLLAKLQRSPVLEPIWMVGIDPESDGLKRAREMGIKTTADGVDGLIPHMQADGVQIVFDATSAYVHADNSRKVNALGALMIDLTPAAIGPFCVPTVNLKEHVGKGEMNVNMVTCGGQATIPMVAAVSRVQPVAYGEIVATVSSKSAGPGTRKNFDEFTRTTAGAVEKVGGAKKGKAIIILNPAEPPLIMRDTVHCLLESEPDQAKITESIHAMIKEVQKYVPGYKLVNGPVFDGLRVSVYLEVEGLGDYLPKYAGNLDIMTAAAARTAEMFAEEILAGQLTLQPVHA,seq_5568ab44b1e33532,propanal +fold5_WT_idx003946,test,NCCC[C@H](N)C(=O)O,MKNFRLSEKEVKTLAKRIPTPFLVASLDKVEENYQFMRRHLPRAGVFYAMKANPTPEILSLLAGLGSHFDVASAGEMEILHELGVDGSQMIYANPVKDARGLKAAADYNVRRFTFDDPSEIDKMAKAVPGADVLVRIAVRNNKALVDLNTKFGAPVEEALDLLKAAQDAGLHAMGICFHVGSQSLSTAAYEEALLVARRLFDEAEEMGMHLTDLDIGGGFPVPDAKGLNVDLAAMMEAINKQIDRLFPDTAVWTEPGRYMCGTAVNLVTSVIGTKTRGEQPWYILDEGIYGCFSGIMYDHWTYPLHCFGKGNKKPSTFGGPSCDGIDVLYRDFMAPELKIGDKVLVTEMGSYTSVSATRFNGFYLAPTIIFEDQPEYAARLTEDDDVKKKAAV,seq_c3dccb691ec75577,nadp+ +fold5_WT_idx003975,test,Cc1ncc(COP(=O)(O)O)c(C=O)c1O,MMEPSEYHEYQARGKEMVDYICQYLSTVRERQVTPNVKPGYLRAQIPSSAPEEPDSWDSIFGDIEQIIMPGVVHWQSPHMHAYYPALTSWPSLLGDMLADAINCLGFTWASSPACTELEMNIMDWLAKMLGLPDFFLHHHPSSQGGGVLQRTVSESTLIALLAARKNKILEMKAHEPNADESSLNARLVAYASDQAHSSVEKAGLISLVKIKFLPVDDNFSLRGEALQKAIEEDKQQGLVPVFVCATLGTTGVCAFDKLSELGPICAREGLWLHVDAAYAGTAFLRPELRGFLKGIEYADSFTFNPSKWMMVHFDCTGFWVKDKYKLQQTFSVNPIYLRHANSGVATDFMHWQIPLSRRFRSIKLWFVIRSFGVKNLQAHVRHGTDMAKYFESLVRSDPVFEIPAERHLGLVVFRLKGPNCLTESVLKEIAKTGQVFLIPATIQDKLIIRFTVTSQFTTKDDILRDWNLIREAANLVLSQHCTSQPSPRAKNLIPPPVTRDSKDLTNGLSLESVNEGGDDPVQVRKIFRLPGDSLETTMDPFDDCFSEEASDTTKHKLSSFLFSYLSVQNKKKTMRSLSCNSMPMSAQKSPPPDASVKHGGFFRARIFSGFPEEMMMMKKGGFKKLIKFYSVPSFPECSSQCGTLQLPCCPLQAMV,seq_5f0f1e356556849a,propanal +fold5_MD_idx003976,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MTMMTATQALSVNPATGQTLAAMPWANAQEIEHALSLAASGFKKWKMTSVAQRAQTLRDIGQALRAHAEEMAQCITREMGKPIKQARAEVTKSAALCDWYAEHGPAMLNPEPTLVENQQAVIEYRPLGVILAIMPWNFPLWQVLRGAVPILLAGNSYLLAHAPNVTGCAQMIARILAEAGTPAGVYGWVNANNEGVSQMINDPRIAAVTVTGSVRAGAAIGAQAGAALKKCVLELGGSDPFIVLNDADLELAVKAAVAGRYQNTGQVCAAAKRFIVEEGIAQAFTDRFVAAAAALKMGDPLVEENDLGPMARFDLRDELHQQVQASVAEGARLLLGGEKIAGEGNYYAATVLADVTPDMTAFRQELFGPVAAITVAKDAAHALALANDSEFGLSATIFTADDTLAAEMAARLECGGVFINGYSASDARVAFGGVKKSGFGRELSHFGLHEFCNVQTVWKNRV,seq_f086f27f6b51e20a,propanal +fold5_MD_idx003978,test,O=CCCC(=O)O,MTMMTATQALSVNPATGQTLAAMPWANAQEIEHALSLAASGFKKWKMTSVAQRAQTLRDIGQALRAHAEEMAQCITREMGKPIKQARAEVTKSAALCDWYAEHGPAMLNPEPTLVENQQAVIEYRPLGVILAIMPWNFPLAQVLRGAVPILLAGNSYLLKHAPNVTGCAQMIARILAEAGTPAGVYGWVNANNEGVSQMINDPRIAAVTVTGSVRAGAAIGAQAGAALKKCVLELGGSDPFIVLNDADLELAVKAAVAGRYQNTGQVCAAAKRFIVEEGIAQAFTDRFVAAAAALKMGDPLVEENDLGPMARFDLRDELHQQVQASVAEGARLLLGGEKIAGEGNYYAATVLADVTPDMTAFRQELFGPVAAITVAKDAAHALALANDSEFGLSATIFTADDTLAAEMAARLECGGVFINGYSASDARVAFGGVKKSGFGRELSHFGLHEFCNVQTVWKNRV,seq_e1a9f0c687501975,propanal +fold5_MD_idx004013,test,O=CCP(=O)(O)O,MTNAEVTIAVRHEPMRIAGRLVDTDDRVEVRYPWNDTVVGTVPAGRAEHAREAFAIAAAYQPKLTRYERQKILLATAEALAARKEEISDVITLELGISKADSLYEVGRAFDVFTLAGQMCIRDDGEIFSCDLTPHGKARKIFTMREPLTAISAITPFNHPLNMVAHKVAPAIATNNCVVVKPTELTPMTALLLADILYEAGLPPEMLSVVTGWPADIGMEMITNPHVDLVTFTGSVPVGKLIAANAHYKRQVLELGGNDPLIILNDLSDDDLARAADLAVAGATKNSGQACTAVKRILCQESVADRFVPLVLERAKRLRFGDPMDRSTDLGTVIHEKAAALFEERVMRAAEEGADILYHPGRSGALLPPIVVDRVPHQSDLVLEETFGPIIPIVRVPDDDDATITLSNSTAFGLSSGVCTNDYRRMQKYIAGLKVGTVNIWEVPGYRIEMSPFGGIKDSGNGYKEGVIEAMKSFTNVKTFSLPWP,seq_5c2cf03385d7d85c,benzaldehyde +fold5_WT_idx004014,test,O=C(O)C(=O)c1ccccc1,MASVHGTTYELLRRQGIDTVFGNPGSNELPFLKDFPEDFRYILALQEACVVGIADGYAQASRKPAFINLHSAAGTGNAMGALSNAWNSHSPLIVTAGQQTRAMIGVEALLTNVDAANLPRPLVKWSYEPASAAEVPHAMSRAIHMASMAPQGPVYLSVPYDDWDKDADPQSHHLFDRHVSSSVRLNDQDLDILVKALNSASNPAIVLGPDVDAANANADCVMLAERLKAPVWVAPSAPRCPFPTRHPCFRGLMPAGIAAISQLLEGHDVVLVIGAPVFRYHQYDPGQYLKPGTRLISVTCDPLEAARAPMGDAIVADIGAMASALANLVEESSRQLPTAAPEPAKVDQDAGRLHPETVFDTLNDMAPENAIYLNESTSTTAQMWQRLNMRNPGSYYFCAAGGLGFALPAAIGVQLAEPERQVIAVIGDGSANYSISALWTAAQYNIPTIFVIMNNGTYGALRWFAGVLEAENVPGLDVPGIDFRALAKGYGVQALKADNLEQLKGSLQEALSAKGPVLIEVSTVSPVK,seq_c23719656edccc45,benzaldehyde +fold5_MD_idx004017,test,CCCCCC/C=C/C=O,MAAKKVFGSAEASNLVTELRRSFDDGVTRGYEWRVTQLKKLMIICDNHEPEIVAALRDDLGKPELESSVYEVSLLRNSIKLALKQLKNWMAPEKAKTSLTTFPASAEIVSEPLGVVLVISAWNYPFLLSIDPVIGAISAGNAVVLKPSTLAPASSALLTKLLEQYLDPSAVRVVEGARTETSALLEQKWDKIFYTGSSKVGRVIMAAAAKHLTPVVLELGGKSPVVVDSDTDLKVTVRRIIVGKWGCNNGQACVSPDYILTTKEYAPKLIDAMKLELEKFYGKNPIESKDMSRIVNSNHFDRLSKLLDEKEVSDKIVYGGEKDRENLKIAPTILLDVPLDSLIMSEEIFGPLLPILTLNNLEESFDVIRSRPKPLAAYLFTHNKKLKERFAATVSAGGIVVNDIAVHLALHTLPFGGVGESGMGAYHGKFSFDAFSHKKAVLYRSLFGDSAVRYPPYSRGKLRLLKALVDSNIFDLFKVLLGLA,seq_c085cfbd81061ba3,propanal +fold5_WT_idx004023,test,C[C@@H](C(=O)O)C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MRRCEVNSKPISEYFGIPCENREMAKCLLTSSLSVRTKLLQTGVSLYNTSHGFHEEEVKKILEQFPGGSIDLLKKQNGIGILTLNNPNKMNAFSGVMMLQLLERVIELENWTEGKGLIIHGAKNTFCSGSDLNAVKALSTPESGVALSMFMQNTLTRFMRLPLISVALVQGWAMGGGAELTTACDFRLMTEESVIRFVHKEMGIVPSWGGTSRLVEIIGSRQALKVLSGTLKLDSKEALNIGLTDEVLQPSDETTALEQAQEWLEKFVSGPPQVIRGLKKSVCSARELYIEEALQNERDVLETLWGGPANLEAIAKKGKHTK,seq_e0d98139b646a5aa,hexanal +fold5_MD_idx004026,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MAAKKVFGSAEASNLVTELRRSFDDGVTRGYEWRVTQLKKLMIICDNHEPEIVAALRDDLGKPELESSVYEVSLLRNSIKLALKQLKNWMAPEKAKTSLTTFPASAEIVSEPLGVVLVISAWNYPFLLSIDPVIGAISAGNAVVLKPSDLAPASSALLTKLLEQYLDPSAVRVVEGAVTETSALLEQKWDKIFYTGSSKIGRVIMAAAAKHLTPVVLELGGKSPVVVDSDTDLKVTVRRIIVGKWGCNNGQACVSPDYILTTKEYAPKLIDAMKLELEKFYGKNPIESKDMSRIVNSNHFDRLSKLLDEKEVSDKIVYGGEKDRENLKIAPTILLDVPLDSLIMSEEIFGPLLPILTLNNLEESFDVIRSRPKPLAAYLFTHNKKLKERFAATVSAGGIVVNDIAVHLALHTLPFGGVGESGMGAYHGKFSFDAFSHKKAVLYRSLFGDSAVRYPPYSRGKLRLLKALVDSNIFDLFKVLLGLA,seq_7d63c310fda4ec88,nad+ +fold5_MD_idx004034,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MAAKKVFGSAEASNLVTELRRSFDDGVTRGYEWRVTQLKKLMIICDNHEPEIVAALRDDLGKPELESSVYEVSLLRNSIKLALKQLKNWMAPEKAKTSLTTFPASAEIVSEPLGVVLVISAWNYPFLLSIDPVIGAISAGNAVVLKPSNLAPASSALLTKLLEQYLDPSAVRVVEGAVTETSALLEQKWDKIFYTGSSKGGRVIMAAAAKHLTPVVLELGGKSPVVVDSDTDLKVTVRRIIVGKWGCNNGQACVSPDYILTTKEYAPKLIDAMKLELEKFYGKNPIESKDMSRIVNSNHFDRLSKLLDEKEVSDKIVYGGEKDRENLKIAPTILLDVPLDSLIMSEEIFGPLLPILTLNNLEESFDVIRSRPKPLAAYLFTHNKKLKERFAATVSAGGIVVNDIAVHLALHTLPFGGVGESGMGAYHGKFSFDAFSHKKAVLYRSLFGDSAVRYPPYSRGKLRLLKALVDSNIFDLFKVLLGLA,seq_11fcb05d9a0959b2,nadp+ +fold5_WT_idx004042,test,N=c1nc(O)c2c([nH]1)NCC([C@H](O)[C@H](O)CO)=N2,MIFKSLKIFPFYQIYGFRFLKGMIFKKKIHLSKLNKNHDLIHIHSLTLKSIVGKNSWAQRLLQPVVLTLSMGINASLSGNMDDLSYSIDYATVYKEVFKLVENSKFENLLDLSDKISKVVLGDKCKGNWVKVIAETPKGHLLAETGLQIIRRKDGIREIDDQFFIKNLSLYTIIGINPEERVNKQNIIIDLILFKSSINLECKDDFIINTYNIEKLLKEIVKHVEESTFKTIEALALSIARISCISHNIEKIIVKVKKSCALAFAESAGVEIVRSRSCFSSNNYIKSENSIDNEAVYISLGSNLGNRIKFILDAIEKMSIKGIKVLKTSMLYESKPMYFKDQPAFYNAVCKVQTSLHPEQLLFELQLIEKELGRVKVIDKGPRCIDLDIVFYGRKIINSESLIIPHPRVLERSFVLKPLLDISGDLVHPVTGLSIASYFEKIVDHDIKPVLPFLYKNKSIDFSFRSYKAPTYIMAILNLTPDSFFDGGIHSYDSVLIDVEKFINAGATIIDIGGQSTRPGSYIIPLEEEIFRVIPAIKYLQKTYPDILISIDTFRSEVAEQAVKAGASLVNDISGGRYDPKMFNTVARLKVPICIMHMRGNFLNMDNLTDYGTDIIEQITIELEKLLNSAEKSGIPRWNIILDPGLGFSKTLHQNIELLRRFNELKSKNCFNGLPWLLGPSRKRFTGFITGDNMPKDRIWGTVAAVVASISGGCDIIRVHDVYEMYKISKMSDAIWKEIY,seq_1113f6f0ff7300a1,feruloyl-coa +fold5_MD_idx004042,test,COc1cc(C=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)O)ccc1O,MPAAAPAPTAANTTSSGSGQTVCVTGAGGFIASWIVKLLLERGYTVRGTVRNPDDSKNSHLKELEGAEERLTLHKVDLLDLESVKAVINGCDGIIHTASPVTDNPEEMVEPAVNGAKNVIIAAAEAKVRRVVFTSSIGAVYMDPSRNIDEVVDESCWSNLEYCKNTKNWYCYGKAVAEQAAWDEAKARGVDLVVVNPVLELGPLLQSTMNASTIHILKYLTGSAKTYANATQAYVHVKDVALAHVLVYEIPSASGRYLCSESSLHRGELVEILAKYFPEYPIPTKCSDEKNPRAKAYTFSNKRLKDLGLEFTPVHQCLYDTVKSLQDKGHLPLPTK,seq_bf32b7eb59979324,feruloyl-coa +fold5_MD_idx004046,test,COc1cc(C=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)O)ccc1O,MPAAAPAPTAANTTSSGSGQTVCVTGAGGVIASWIVKLLLERGYTVRGTVRNPDDSKNSHLKELEGAEERLTLHKVDLLDLESVKAVINGCDGIIHTASPVTDNPEEMVEPAVNGAKNVIIAAAEAKVRRVVFTSSIGAVYMDPSRNIDEVVDESCWSNLEYCKNTKNWYCYGKAVAEQAAWDEAKARGVDLVVVNPVLVLGPLLQSTMNASTIHILKYLTGSAKTYANATQAYVHVKDVALAHVLVYEIPSASGRYLCSESSLHRGELVEILAKYFPEYPIPTKCSDEKNPRAKAYTFSNKRLKDLGLEFTPVHQCLYDTVKSLQDKGHLPLPTK,seq_c6d8900cbc965add,sinapoyl-coa +fold5_WT_idx004052,test,COc1cc(C=O)cc(OC)c1,MVSAHFILIHTICHGAWLWYKLIPLLQSAGHNATAIDLVASGIDPRQLEQIGTWEQYSEPLFTLIESIPEGKKVILVGESGGGINIALAAEKYPEKVSALVFHNALMPDIDHSPAFVYKKFSEVFTDWKDSIFSNYTYGNDTVTAVELGDRTLAENIFSNSPIEDVELAKHLVRKGSFFEQDLDTLPNFTSEGYGSIRRVYVYGEEDQIFSRDFQLWQINNYKPDKVYCVPSADHKIQISKVNELAQILQEVANSASDLLAVA,seq_824f157ef6cf96e9,caffeoyl-coa +fold5_WT_idx004055,test,CCC/C=C/C=O,MVSAHFILIHTICHGAWLWYKLIPLLQSAGHNATAIDLVASGIDPRQLEQIGTWEQYSEPLFTLIESIPEGKKVILVGESGGGINIALAAEKYPEKVSALVFHNALMPDIDHSPAFVYKKFSEVFTDWKDSIFSNYTYGNDTVTAVELGDRTLAENIFSNSPIEDVELAKHLVRKGSFFEQDLDTLPNFTSEGYGSIRRVYVYGEEDQIFSRDFQLWQINNYKPDKVYCVPSADHKIQISKVNELAQILQEVANSASDLLAVA,seq_824f157ef6cf96e9,nadph +fold5_MD_idx004076,test,C[N+](C)(C)CC=O,MAFPIPARQLFIDGEWREPIKKNRIPVINPSTEEIIGDIPAATAEDVEVAVVAARRAFRRNNWSATSGAHRATYLRAIAAKITEKKDHFVKLETIDSGKPFDEAVLDIDDVASCFEYFAGQAEALDGKQKAPVTLPMERFKSHVLRQPLGVVGLISPWNYPLLMATWKIAPALAAGCTAVLKPSELASVTCLEFGEVCNEVGLPPGVLNILTGLGPDAGAPLVSHPDVDKIAFTGSSATGSKVMASAAQLVKPVTLELGGKSPIVVFEDVDIDKVVEWTIFGCFWTNGQICSATSRLLVHESIAAEFVDKLVKWTKNIKISDPFEEGCRLGPVISKGQYDKIMKFISTAKSEGATILYGGSRPEHLKKGYYIEPTIVTDISTSMQIWKEEVFGPVLCVKTFSSEDEAIALANDTEYGLAAAVFSNDLERCERITKALEVGVVWVNCSQPCFVQAPWGGIKRSGFGRELGEWGIQNYLNIKQVTQDISDEPWGWYKSP,seq_3661c2607a25e2d4,nad+ +fold5_WT_idx004082,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MTKKIKCALIGPGNIGTDLLAKLQRSPVLEPIWMVGIDPESDGLKRAREMGIKTTADGVDGLIPHMQADGVQIVFDATSAYVHADNSRKVNALGALMIDLTPAAIGPFCVPTVNLKEHVGKGEMNVNMVTCGGQATIPMVAAVSRVQPVAYGEIVATVSSKSAGPGTRKNIDEFTRTTAGAVEKVGGAKKGKAIIILNPAEPPLIMRDTVHCLLESEPDQAKITESIHAMIKEVQKYVPGYKLVNGPVFDGLRVSVYLEVEGLGDYLPKYAGNLDIMTAAAARTAEMFAEEILAGQLTLQPVHA,seq_a17b6428cb58ff27,4-hydroxybenzaldehyde +fold5_WT_idx004083,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MKLEGKKVTVHDMTLRDGMHPKRHQMTLEQMKSIACGLDAAGIPLIEVTHGDGLGGSSVNYGFPAHSDEEYLGAVIPLMKQAKVSALLLPGIGTVEHLKMAKDLGVNTIRVATHCTEADVSEQHITQSRKLGLDTVGFLMMAHMASPEKLVSQALLMQGYGANCIYVTDSAGYMLPDDVKARLSAVRAALKPETELGFHGHHNLAMGVANSIAAIEAGATRIDAAAAGLGAGAGNTPMEVFIAVCARMGIETGVDVFKIQDVAEDLVVPIMDHVIRIDRDSLTLGYAGVYSSFLLFAKRASAKYGVPARDILVELGRRGMVGGQEDMIEDTAMTMARERGLTLTAA,seq_2df528c5f37b1755,4-hydroxybenzaldehyde +fold5_WT_idx004085,test,[Co+2],MSWDLSTAKPPVVVDTTLRDGSHAHRHQYTVEEARAIAQALDEAGVYAIEVSHGDGLGGSSLQYGFSRTDEMELIRAVRETVRRAKVAALLLPGIGTRKELKEAVEAGIQMVRIATQCTEADISEQHFGMAKEMGLEAVGFLMMSHMRPPEFLAEQARLMEGYGADVVYIVDSAGAMLPEDAYARVKALKEALSRAKVGFHAHNNLGLAIGNTLAALAAGADWVDATLRGYGAGAGNAPLEVLAAVLDKAGLNPGLDVFKLLDAAEYVMGPILHFQPYPDRDSVAIGYAGVYSTFLLHAKRIGKELGVDPLAILLELGRRQAVAGQEDWILRVALELKEKEAGALAD,seq_6c525b0b69a5f8d1,4-hydroxy-3-methylbenzaldehyde +fold5_WT_idx004095,test,C[C@H](N)C(=O)O,MAKRIVEPFRIKMVEKIRVPSREEREAALKEAGYNPFLLPSSAVYIDLLTDSGTNAMSDHQWAAMITGDEAYAGSRNYYDLKDKAKELFNYDYIIPAHQGRGAENILFPVLLKYKQKEGKAKNPVFISNFHFDTTAAHVELNGCKAINIVTEKAFDSETYDDWKGDFDIKKLKENIAQHGADNIVAIVSTVTCNSAGGQPVSMSNLKEVYEIAKQHGIFVVMDSARFCENAYFIKARDPKYKNATIKEVIFDMYKYADALTMSAKKDPLLNIGGLVAIRDNEEIFTLARQRCVPMEGFVTYGGLAGRDMAAMVQGLEEGTEEEYLHYRIGQVKYLGDRLREAGIPIQYPTGGHAVFVDCKKLVPQIPGDQFPAQAVINALYLESGVRAVEIGSFLLGRDPATGEQKHADMEFMRLTIARRVYTNDHMDYIADALIGLKEKFATLKGLEFEYEPPVLRHFTARLKPIE,seq_9e00595c846a4721,4-methyl-2-oxopentanoate +fold5_WT_idx004099,test,CSC[C@H](N)C(=O)O,MAKRIVEPFRIKMVEKIRVPSREEREAALKEAGYNPFLLPSSAVYIDLLTDSGTNAMSDHQWAAMITGDEAYAGSRNYYDLKDKAKELFNYDYIIPAHQGRGAENILFPVLLKYKQKEGKAKNPVFISNFHFDTTAAHVELNGCKAINIVTEKAFDSETYDDWKGDFDIKKLKENIAQHGADNIVAIVSTVTCNSAGGQPVSMSNLKEVYEIAKQHGIFVVMDSARFCENAYFIKARDPKYKNATIKEVIFDMYKYADALTMSAKKDPLLNIGGLVAIRDNEEIFTLARQRCVPMEGFVTYGGLAGRDMAAMVQGLEEGTEEEYLHYRIGQVKYLGDRLREAGIPIQYPTGGHAVFVDCKKLVPQIPGDQFPAQAVINALYLESGVRAVEIGSFLLGRDPATGEQKHADMEFMRLTIARRVYTNDHMDYIADALIGLKEKFATLKGLEFEYEPPVLRHFTARLKPIE,seq_9e00595c846a4721,butanal +fold5_WT_idx004104,test,O=C=O,MPFHAEPLKPSDEIDMDLGHSVAAQKFKEIREVLEGNRYWARKVTSEEPEFMAEQVKGQAPNFLWIGCADSRVPEVTIMARKPGDVFVQRNVANQFKPEDDSSQALLNYAIMNVGVTHVMVVGHTGCGGCIAAFDQPLPTEENPGGTPLVRYLEPIIRLKHSLPEGSDVNDLIKENVKMAVKNVVNSPTIQGAWEQARKGEFREVFVHGWLYDLSTGNIVDLNVTQGPHPFVDDRVPRA,seq_c24aab0f336ff5f4,nad+ +fold5_MD_idx004110,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MLPKLVITHRVHDEILQLLAPHCELMTNQTDSTLTREEILRRCRDAQAMMAFMPDRVDADFLQACPELRVVGCALKGFDNFDVDACTARGVWLTFVPDLLTVPTAELAIGLAVGLGRHLRAADAFVRSGEFQGWQPRFYGTGLDNATVGFLGMGAIGLAMADRLQGWGATLQYHEAKALDTQTEQRLGLRQVACSELFASSDFILLALPLNADTLHLVNAELLALVRPGALLVNPCRGSVVDEAAVLAALERGQLGGYAADVFEMEDWARADRPQLIDPALLAHPNTLFTPHIGSAVRAVRLEIERCAAQNIIQVLAGERPINAANRLPKAEPAAC,seq_f32117121f3c89aa,phosphonate +fold5_MD_idx004115,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MLPKLVITHRVHDEILQLLAPHCELMTNQTDSTLTREEILRRCRDAQAMMAFMPDRVDADFLQACPELRVVGCALKGFDNFDVDACTARGVWLTFVPDLLTVPTAELAIGLAVGLGRHLRAADAFVRSGEFQGWQPQFYGTGLDNATVGFLGMGAIGLAMADRLQGWGATLQYHEAKALDTQTEQRLGLRQVACSELFASSDFILLALPLNADTQHLVNAELLALVRPGALLVNPCRGSVVDEAAVLAALERGQLGGYAADVFEMEDWARADRPRLIDPALLAHPNTLFTPHIGSAVRAVRLEIERCAAQNIIQVLAGARPINAANRLPKAEPAAC,seq_c515fe5cf61e5c28,reduced glutathione +fold5_MD_idx004120,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MLPKLVITHRVHDEILQLLAPHCELMTNQTDSTLTREEILRRCRDAQAMMAFMPDRVDADFLQACPELRVVGCALKGFDNFDVDACTARGVWLTFVPDLLTVPTAELAIGLAVGLGRHLRAADAFVRSGEFQGWQPQFYGTGLDNATVGILGMGAIGLAMADRLQGWGATLQYHEAKALDTQTEQRLGLRQVACSELFASSDFILLALPLNADTQHLVNAELLALVRPGALLVNPCRGSVVDEAAVLAALERGQLGGYAADVFEMEDWARADRPQLIDPALLAHPNTLFTPHIGSAVRAVRLEIERCAAQNIIQVLAGARPINAANRLPKAEPAAC,seq_7fe441823035c4f6,nadh +fold5_WT_idx004127,test,O=C(O)[C@@H](CO)OP(=O)(O)O,MPYIVDVYAREVLDSRGNPTVEVEVYTETGAFGRALVPSGASTGEYEAVELRDGDKDRYLGKGVLTAVNNVNEIIAPELLGFDVTEQNAIDQLLIELDGTENKGKLGANAILGVSMACARAAADFLQIPLYQYLGGFNSKTLPVPMMNIVNGGEHADNNVDIQEFMIMPVGAPNFREALRMGAQIFHSLKSVLSAKGLNTAVGDEGGFAPNLGSNEEALQTIVEAIEKAGFKPGEEVKLAMDAASSEFYNKEDGKYHLSGEGVVKTSAEMVDWYEELVSKYPIISIEDGLDENDWEGHKLLTERLGKKVQLVGDDLFVTNTKKLSEGIKNGVGNSILIKVNQIGTLTETFDAIEMAKRAGYTAVISHRSGETEDSTIADIAVATNAGQIKTGAPSRTDRVAKYNQLLRIEDQLAETAQYHGINSFYNLNK,seq_f4f1d76504ebf4ce,prephenate +fold5_MD_idx004136,test,CCCCCc1cc([O-])c(C/C=C(\C)CCC=C(C)C)c(O)c1C(=O)O,MNCSAFSFWFVCKIIFFFLSFHIQISIANPRENFLKCFSKHIPNNVANPKLVYTQHDQLYMSILNSTIQNLRFISDTTPKPLVIVTPSNNSHIQATILCSKKVGLQIRTASGGHDAEGMSYISQVPFVVVDLRNMHSIKIDVHSQTAWVEAGATLGEVYYWINEKNENLSFPGGYCPTVGVGGHFSGGGYGALMRNYGLAADNIIDAHLVNVDGKVLDRKSMGEDLFWAIRGGGGENFGIIAAWKIKLVAVPSKSTIFSVKKNMEIHGLVKLFNKWQNIAYKYDKDLVLMTHFITKNITDNHGKNKTTVHGYFSSIFHGGVDSLVDLMNKSFPELGIKKTDCKEFSWIDTTIFYSGVVNFNTANFKKEILLDRSAGKKTAFSIKLDYVKKPIPETAMVKILEKLYEEDVGAGMYVLYPYGGIMEEISESAIPFPHRAGIMYELWYTASWEKQEDNEKHINWVRSVYNFTTPYVSQNPRLAYLNYRDLDLGKTNHASPNNYTQARIWGEKYFGKNFNRLVKVKTKVDPNNFFRNEQSIPPLPPHHH,seq_0b9a67ff33ba610c,nadp+ +fold5_WT_idx004138,test,O=C([O-])C[C@H](O)C(=O)[O-],MYRALRLLARSRPLVRAPAAALASAPGLGGAAVPSFWPPNAARMASQNSFRIEYDTFGELKVPNDKYYGAQTVRSTMNFKIGGVTERMPTPVIKAFGILKRAAAEVNQDYGLDPKIANAIMKAADEVAEGKLNDHFPLVVWQTGSGTQTNMNVNEVISNRAIEMLGGELGSKIPVHPNDHVNKSQSSNDTFPTAMHIAAAIEVHEVLLPGLQKLHDALDAKSKEFAQIIKIGRTHTQDAVPLTLGQEFSGYVQQVKYAMTRIKAAMPRIYELAAGGTAVGTGLNTRIGFAEKVAAKVAALTGLPFVTAPNKFEALAAHDALVELSGAMNTTACSLMKIANDIRFLGSGPRSGLGELILPENEPGSSIMPGKVNPTQCEAMTMVAAQVMGNHVAVTVGGSNGHFELNVFKPMMIKNVLHSARLLGDASVSFTENCVVGIQANTERINKLMNESLMLVTALNPHIGYDKAAKIAKTAHKNGSTLKETAIELGYLTAEQFDEWVKPKDMLGPK,seq_26e931eb0b74be2e,nadp+ +fold5_MD_idx004144,test,O=C(O)C(=O)CC1(C(=O)O)C=CC(O)C=C1,MVAELTALRDQIDEVDKALLNLLAKRLELVAEVGEVKSRFGLPIYVPEREASMLASRRAEAEALGVPPDLIEDVLRRVMRESYSSENDKGFKTLCPSLRPVVIVGGGGQMGRLFEKMLTLSGYQVRILEQHDWDRAADIVADAGMVIVSVPIHVTEQVIGKLPPLPKDCILVDLASVKNGPLQAMLVAHDGPVLGLHPMFGPDSGSLAKQVVVWCDGRKPEAYQWFLEQIQVWGARLHRISAVEHDQNMAFIQALRHFATFAYGLHLAEENVQLEQLLALSSPIYRLELAMVGQLFAQDPQLYADIIMSSERNLALIKRYYKRFGEAIELLEQGDKQAFIDSFRKVEHWFGDYAQRFQSESRVLLRQANDNRQ,seq_360465154eb617a3,benzene dihydrodiol +fold5_MD_idx004147,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MAILSSMFNPSPPQGFCKKNIIKILKSLSMQNVLIVGVGFMGGSFAKSLRRSGFKGKIYGYDINPESISKAVDLGIIDEGTTSIAKVEDFSPDFVMLSSPVRTFREIAKKLSYILSEDATVTDQGAVKGKLVYDLENILGKRFVGGHPIAGTEKSGVEYSLDNLYEGKKVILTPTKKTDKKRLKLVKRVWEDVGGVVEYMSPELHDYVFGVVSHLPHAVAFALVDTLIHMSTPEVDLFKYPGGGFKDFTRIAKSDPIMWRDIFLENKENVMKAIEGFEKSLNHLKELIVREAEEELVEYLKEVKIKRMEID,seq_eed7af825c3b776e,"trans-1,2-dihydrobenzene-1,2-diol" +fold5_WT_idx004162,test,O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O,MEALNQSQAATGAPVITDLKVVPVAGHDSMLLNLSGAHGPLFTRNILILTDSSGHVGVGEVPGGEGIRKTLEDARHLLINQSIGNYQSLLNKVRNAFADRDVGGRGLQTFDLRIAVHAVTAVESALLDLLGQHLQVPVAALLGEGQQRDAVEMLGYLFYVGDRNKTDLGYRSEHEADNEWFRLRNKEALTPESVVALAEAAYDRYGFKDFKLKGGVLRGEDEIAAVTALSERFPDARITLDPNGAWSLKEAVALCRDQHHVLAYAEDPCGAENGYSGREVMAEFRRSTGLRTATNMIATDWRQMGHAIQLQSVDIPLADPHFWTMQGSVRVAQMCNEWGLTWGSHSNNHFDISLAMFTHVAAAAPGNITAIDTHWIWQDGQRLTKEPLQIKGGLVEVPKKPGLGVELDWDALMKAHEVYKSMGLGARDDATAMRYLVSGWEFNNKRPCMVR,seq_82220f48275401b4,nadh +fold5_WT_idx004165,test,[Mg+2],MSSQFTTPVVTEMQVIPVAGHDSMLMNLSGAHAPFFTRNIVIIKDNSGHTGVGEIPGGEKIRKTLEDAIPLVVGKTLGEYKNVLTLVRNTFADRDAGGRGLQTFDLRTTIHVVTGIEAAMLDLLGQHLGVNVASLLGDGQQRSEVEMLGYLFFVGNRKATPLPYQSQPDDSCDWYRLRHEEAMTPDAVVRLAEAAYEKYGFNDFKLKGGVLAGEEEAESIVALAQRFPQARITLDPNGAWSLNEAIKIGKYLKGSLAYAEDPCGAEQGFSGREVMAEFRRATGLPTATNMIATDWRQMGHTLSLQSVDIPLADPHFWTMQGSVRVAQMCHEFGLTWGSHSNNHFDISLAMFTHVAAAAPGKITAIDTHWIWQEGNQRLTKEPFEIKGGLVQVPEKPGLGVEIDMDQVMKAHELYQKHGLGARDDAMGMQYLIPGWTFDNKRPCMVR,seq_1d629ef53fd197dc,l-arogenate +fold5_WT_idx004169,test,Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)c(=O)nc1O,MKVLVTGGAGFIGSNFVNYMVHKYPNYTFVNVDALTYAGNLENLKPVENAPNYTFVKADITDREKMEKLVADGVDVIVNFAAESHVDRSITEPDTFVKTNIMGTQILLDIARKCNINKYVQISTDEVYGTLGETGYFTEETPLAPNSPYSASKASADLLVRAYHETYGLPVNITRCSNNYGPYHFPEKLIPLMIINALHDKELPVYGDGLNIRDWLYVEDHCAAIDLVIHKGKDGEVYNVGGNNERTNIEIVKRILKELGKSENLIRFVKDRPGHDRRYAIDATKLKTELGWQPKYDFETGIVKTIQWYLDNRDWWERIISGDYQTYYEQQYKQRLEEVQR,seq_06556266b1195919,l-arogenate +fold5_WT_idx004170,test,O=C(O)C(=O)CC1(C(=O)O)C=CC(O)C=C1,MALRCFPIWVCPQTTHHRSPLMGLAEFDADKRRRFCLWECSSSASQRAVTAIEGEIPFSRELKKSSDELGLTQETQSLSFHRDLSMLPKPLTANSLYSSDGDDSKVRISFQGIPGAYSETAALKAFPNCETVPCEQFEAAFQAVELWLVDKAVLPIENSVGGSIHRNYDLLLRHRLHIVQEVHLPVNHCLLGVPGVKKEDIKCVLSHPQALDQCVNSLNNLGIQRISAKDTATAAQTVSSSGKIDVGAIASVRAANIYGLDILAENIQDDVNNVTRFLILAREPMIPRTDRPYKTSIVFSLEEGPGVLFKALAVFALRSINLSKIESRPQRRRPLRVVDGSNNGSAKYFDYLFYIDFEASMADTRAQHALGHLQEFASFIRILGCYPMDLVR,seq_2bc6c270cb640089,l-arogenate +fold5_WT_idx004174,test,O=C([O-])[C@@H](O)[C@H](O)[C@H](O)CO,MRTIIALETHDVRFPTSRELDGSDAMNPDPDYSAAYVVLRTDGAEDLAGYGLVFTIGRGNDVQTAAVAALAEHVVGLSVDKVIADLGAFARRLTNDSQLRWLGPEKGVMHMAIGAVINAAWDLAARAANKPLWRFIAELTPEQLVDTIDFRYLSDALTRDEALAILRDAQPQRAARTATLIEQGYPAYTTSPGWLGYSDEKLVRLAKEAVADGFRTIKLKVGANVQDDIRRCRLARAAIGPDIAMAVDANQRWDVGPAIDWMRQLAEFDIAWIEEPTSPDDVLGHAAIRQGITPVPVSTGEHTQNRVVFKQLLQAGAVDLIQIDAARVGGVNENLAILLLAAKFGVRVFPHAGGVGLCELVQHLAMADFVAITGKMEDRAIEFVDHLHQHFLDPVRIQHGRYLAPEVPGFSAEMHPASIAEFSYPDGRFWVEDLAASKAKA,seq_7a22df2eb8d1448b,acryloyl-coa +fold5_MD_idx004174,test,C=CC1=C(C)C(/C=c2\[nH]/c(=C\c3[nH]c(/C=C4\N=C(O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)=NC1=O,MSENFAVATPVRVGIVGTGYAAQRRAEVFRGDRRSQLVSFWGNSEANTAKFADTFGVRPQQSWQALINDPEIDLVLIATINQLHGAIAEAALQAGKHVVLEYPLALTYAMGKKLQQLAREKGKLLHVEHIELLGGVHQAIRQNLGKIGEVFYARYSTIMGQNPAPQRWAYHHQQFGFPLVAALSRISRFTDLFGTVQQVDAQCRFWDQPNPEYFRACLATAYLQFNNGLKAEVIYGKGEVFHQNERIFTLHGDRGTLIFVGETGRLIQGQTETEITVGSRRGLFRQDTEAVLDYLTTGKPLYVDLEASLYALEVADLCAQACGYKVEN,seq_29d11fedc363d059,acryloyl-coa +fold5_MD_idx004182,test,CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,MSWWWAGAIGAAKKRLEEDDAQPKHSSVALIVGVTGIIGNSLAEILPLADTPGGPWKVYGVARRTRPAWHEDNPINYVQCDISDPDDSQAKLSPLTDVTHVFYVTWANRSTEQENCEANSKMFRNVLDAVIPNCPNLKHISLQTGRKHYMGPFESYGKIESHDPPYTEDLPRLKYMNFYYDLEDIMLEEVEKKEGLTWSVHRPGMIFGFSPYSMMNLVGTLCVYAAICKHEGKVLRFTGCKAAWDGYSDCSDADLIAEHHIWAAVDPYAKNEAFNVSNGDVFKWKHFWKVLAEQFGVGCGEYEEGVDLKLQDLMKGKEPVWEEIVRENGLTPTKLKDVGIWWFGDVILGNECFLDSMNKSKEHGFLGFRNSKNAFISWIDKAKAYKIVP,seq_5275e0d811e0e751,ferricenium hexafluorophosphate +fold5_WT_idx004185,test,N[C@@H](CC1(C(=O)O)C=CC(O)C=C1)C(=O)[O-],MQTISPAFSCDLKSVIQPNLTAKKARYSHVNGKRVSVRCSYRSESFSFPNGVGSSRADWQSSCAILASKVVSAENSSSVAVVNGHSNGSVDLSLVPSKSQHNGKPGLIQPLTITDLSPAPSHGSTLRVAYQGVPGAYSEAAAGKAYPNSEAIPCDQFDVAFQAVELWIADRAVLPVENSLGGSIHRNYDLLLRHRLHIVGEVQIPVHHCLLALPGVRTDCITRVISHPQALAQTEGSLNKLTPKAAIEAFHDTAAAAEYIAANNLHDTAAVASARAAELYGLQILADGIQDDAGNVTRFLMLARDPIIPRTDRPFKTSIVFAAQEHKGTSVLFKVLSAFAFRNISLTKIESRPHQNCPVRVVGDENVGTSKHFEYTFYVDFEASMAEARAQNALAEVQEYTSFLRVLGSYPMDMTPWSTLPSEDV,seq_8c262d692b8add4a,rb+ +fold5_MD_idx004206,test,CC=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MIVKPMVRNNICLNAHPQGCKKGVEDQIEYTKKRITAEVKAGAKAPKNVLVLGCSNGYGLASRITAAFGYGAATIGVSFEKAGSETKYGTPGWYNNLAFDEAAKREGLYSVTIDGDAFSDEIKAQVIEEAKKKGIKFDLIVYSLASPVRTDPDTGIMHKSVLKPFGKTFTGKTVDPFTGELKEISAEPANDEEAAATVKVMGGEDWERWIKQLSKEGLLEEGCITLAYSYIGPEATQALYRKGTIGKAKEHLEATAHRLNKENPSIRAFVSVNKGLVTRASAVIPVAPLYLASLFKVMKEKGNHEGCIEQITRLYAERLYRKDGTIPVDEENRIRIDDWELEEDVQKAVSALMEKVTGENAESLTDLAGYRHDFLASNGFDVEGINYEAEVERFDRI,seq_4d30f4626d82a7a5,fumarate +fold5_WT_idx004214,test,N[C@@H](CC(=O)O)C(=O)O,MSNNIRIEEDLLGTREVPADAYYGVHTLRAIENFYISNNKISDIPEFVRGMVMVKKAAAMANKELQTIPKSVANAIIAACDEVLNNGKCMDQFPVDVYQGGAGTSVNMNTNEVLANIGLELMGHQKGEYQYLNPNDHVNKCQSTNDAYPTGFRIAVYSSLIKLVDAINQLREGFERKAVEFQDILKMGRTQLQDAVPMTLGQEFRAFSILLKEEVKNIQRTAELLLEVNLGATAIGTGLNTPKEYSPLAVKKLAEVTGFPCVPAEDLIEATSDCGAYVMVHGALKRLAVKMSKICNDLRLLSSGPRAGLNEINLPELQAGSSIMPAKVNPVVPEVVNQVCFKVIGNDTTVTMAAEAGQLQLNVMEPVIGQAMFESVHILTNACYNLLEKCINGITANKEVCEGYVYNSIGIVTYLNPFIGHHNGDIVGKICAETGKSVREVVLERGLLTEAELDDIFSVQNLMHPAYKAKRYTDESEQ,seq_97cf9decf4e2e529,l-dihydroorotate +fold5_WT_idx004217,test,N[C@@H](CO)C(=O)O,MQDTLLTLDTPAAVIDLDRMQRNIARMQQRMDAQGVRLRPHVKTSKSVPVAAAQRAAGASGITVSTLKEAEQFFAAGTTDILYAVSMAPHRLPQALQLRRRGCDLKLIVDSVAAAQAIAAFGREQGEAFEVWIEIDTDGHRSGVGADDTPLLLAIGRTLHDGGMRLGGVLTHAGSSYELDTPEALQALAERERAGCVQAAEALRAAGLPCPVVSVGSTPTALAASRLDGVTEVRAGVYVFFDLVMRNIGVCAAEDVALSVLATVIGHQADKGWAIVDAGWMAMSRDRGTARQKQDFGYGQVCDLQGRVMPGFVLTGANQEHGILARADGAAEADIATRFPLGTRLRILPNHACATGAQFPAYQALAADGSVQTWERLHGW,seq_3bd5baeeb1907225,hexanoyl-coa +fold5_WT_idx004218,test,N[C@@H](CO)C(=O)O,MMSGEPLHVKTPIRDSMALSKMAGTSVYLKMDSAQPSGSFKIRGIGHFCKRWAKQGCAHFVCSSAGNAGMAAAYAARQLGVPATIVVPSTTPALTIERLKNEGATVKVVGELLDEAFELAKALAKNNPGWVYIPPFDDPLIWEGHASIVKELKETLWEKPGAIALSVGGGGLLCGVVQGLQEVGWGDVPVIAMETFGAHSFHAATTAGKLVSLPKITSVAKALGVKTVGAQALKLFQEHPIFSEVISDQEAVAAIEKFVDDEKILVEPACGAALAAVYSHVIQKLQLEGNLRTPLPSLVVIVCGGSNISLAQLRALKEQLGMTNRLPK,seq_dcf1804ba3555966,phenazine methosulfate +fold5_MD_idx004221,test,O=C=O,MQEILDAILSGDAASADYAALALPESYRAVTLHKGEERMFDGLASRDKDPRKSLHLDDVPLPELGPGEALVAVMASSVNYNDVWSSIFEPVSTFGFLERYGRLSPLTARHDLPYHVLGSDLAGVVLRTGAGVNAWKPGDEVVAHCLSVELESPDGHNDTMMDPEQRIWGFETNFGGLAQLALVKTNQLLPKPKHLTWEEAASPGLVNSTAYRQLVSRNGAGLKQGDNVLIWGASGGLGSYATQYALAGGATPICVVSSPRKADICRAMGAEAIIDRSAEGYRFWKDEHHQDPREWKRLGGKIREFTGGEDVDIVFEHPGRETFGASVYVTRKGGTIVTCASTSGYMHQYDNRYLWMSLKRIVGSHFANYREAFEANRLVAKGKIHPTLSKVYALEETGQAALDVHHNKHQGKVGVLCLAPREGLGVTDPELRSKHLTKINAFRNV,seq_2778d145a8115ea9,butanoyl-coa +fold5_MD_idx004228,test,O=C=O,MQEILDAILSGDAASADYAALALPESYRAVTLHKGEERMFDGLASRDKDPRKSLHLDDVPLPELGPGEALVAVMASSVNYNTVWSSIFEPVSTFGFLERYGRLSPLTARHDLPYHVLGSDLAGVVLRTGAGVNAWKPGDEVVAHCLSVELESPDGHNDTMMDPEQRIWGFATNFGGLAQLALVKTNQLLPKPKHLTWEEAASPGLVNSTAYRQLVSRNGAGLKQGDNVLIWGASGGLGSYATQYALAGGATPICVVSSPRKADICRAMGAEAIIDRSAEGYRFWKDEHHQDPREWKRLGGKIREFTGGEDVDIVFEHPGRETFGASVYVTRKGGTIVTCASTSGYMHQYDNRYLWMSLKRIVGSHFANYREAFEANRLVAKGKIHPTLSKVYALEETGQAALDVHHNKHQGKVGVLCLAPREGLGVTDPELRSKHLTKINAFRNV,seq_35d8a7b857f40ef7,3-methylbutanoyl-coa +fold5_MD_idx004231,test,O=C=O,MQEILDAILSGDAASADYAALALPESYRAVTLHKGEERMFDGLASRDKDPRKSLHLDDVPLPELGPGEALVAVMASSVNYNTVWSSIFEPVSTFGFLERYGRLSPLTARHDLPYHVLGSDLAGVVLRTGAGVNAWKPGDEVVAHCLSVELESPDGHNDTMMDPEQRIWGYETNFGGLAQLALVKTNQLLPKPKHLTWEEAASPGLVNSTAYRQLVSRNGAGLKQGDNVLIWGASGGLGSYATQYALAGGATPICVVSSPRKADICRAMGAEAIIDRSAEGYRFWKDEHHQDPREWKRLGGKIREFTGGEDVDIVFEHPGRETFGASVYVTRKGGTIVTCASTSGYMHQYDNRYLWMSLKRIVGSHFANYREAFEANRLVAKGKIHPTLSKVYALEETGQAALDVHHNKHQGKVGVLCLAPREGLGVTDPELRSKHLTKINAFRNV,seq_881150ed264bafe5,glutaryl-coa +fold5_MD_idx004234,test,O=C=O,MQEILDAILSGDAASADYAALALPESYRAVTLHKGEERMFDGLASRDKDPRKSLHLDDVPLPELGPGEALVAVMASSVNYNTVWSSIFEPVSTFGFLERYGRLSPLTARHDLPYHVLGADLAGVVLRTGAGVNAWKPGDEVVAHCLSVELESPDGHNDTMMDPEQRIWGFETNFGGLAQLALVKTNQLLPKPKHLTWEEAASPGLVNSTAYRQLVSRNGAGLKQGDNVLIWGASGGLGSYATQYALAGGATPICVVSSPRKADICRAMGAEAIIDRSAEGYRFWKDEHHQDPREWKRLGGKIREFTGGEDVDIVFEHPGRETFGASVYVTRKGGTIVTCASTSGYMHQYDNRYLWMSLKRIVGSHFANYREAFEANRLVAKGKIHPTLSKVYALEETGQAALDVHHNKHQGKVGVLCLAPREGLGVTDPELRSKHLTKINAFRNV,seq_3c1c153a9d36dab8,glutaryl-coa +fold5_MD_idx004236,test,CC=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MQEILDAILSGDAASADYAALALPESYRAVTLHKGEERMFDGLASRDKDPRKSLHLDDVPLPELGPGEALVAVMASSVNYNTVWSSIFEPVSTFGFLERYGRLSPLTARHDLPYHVLGADLAGVVLRTGAGVNAWKPGDEVVAHCLSVELESPDGHNDTMMDPEQRIWGFETNFGGLAQLALVKTNQLLPKPKHLTWEEAASPGLVNSTAYRQLVSRNGAGLKQGDNVLIWGASGGLGSYATQYALAGGATPICVVSSPRKADICRAMGAEAIIDRSAEGYRFWKDEHHQDPREWKRLGGKIREFTGGEDVDIVFEHPGRETFGASVYVTRKGGTIVTCASTSGYMHQYDNRYLWMSLKRIVGSHFANYREAFEANRLVAKGKIHPTLSKVYALEETGQAALDVHHNKHQGKVGVLCLAPREGLGVTDPELRSKHLTKINAFRNV,seq_3c1c153a9d36dab8,glutaryl-coa +fold5_MD_idx004252,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MTGLLDGKRILVSGIITDSSVAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL,seq_357f3ee0a553f682,phenazine methosulfate +fold5_WT_idx004256,test,NCCO/C=C/[C@H](N)C(=O)O,MVQLSRKATCNSHGQVSSYFLGWEEYEKNPYDVTKNPQGIIQMGLAENQLCFDLLESWLAQNTDAACFKRDGQSVFRELALFQDYHGLSSFKNAFADFMSENRGNRVSFDSNNLVLTAGATSANETLMFCLADPGDAFLLPTPYYPGFDRDLKWRTGVEIVPIQSSSTNGFRITKLALEEAYEQAKKLDLNVKGILITNPSNPLGTTTTQTELNILFDFITKNKNIHLVSDEIYSGTVFNSSEFISVMEILKNNQLENTDVLNRVHIVCSLSKDLGLPGFRVGAIYSNDKDVISAATKMSSFGLVSSQTQYLLSSLLSDKKFTKNYLRENQKRLKNRQRKLVLGLEAIGIKCLKSNAGLFCWVDMRPLLRSKTFEAEMDLWKKIVYEVKLNISPGSSCHCEEPGWFRVCFANMIDETLKLALKRLKMLVDDENSSRRCQKSKSERLNGSRKKTMSNVSNWVFRLSFHDREAEER,seq_bda0af09a7a9a520,octanoyl-coa +fold5_WT_idx004264,test,N[C@@H](CCSC[C@H]1OC(O)[C@H](O)[C@@H]1O)C(=O)O,MPLLDSFTVDHTRMEAPAVRVAKTMNTPHGDAITVFDLRFCVPNKEVMPERGIHTLEHLFAGFMRNHLNGNGVEIIDISPMGCRTGFYMSLIGTPDEQRVADAWKAAMEDVLKVQDQNQIPELNVYQCGTYQMHSLQEAQDIARSILERDVRINSNEELALPKEKLQELHI,seq_2735f6ee2087dab1,myristoyl-coa +fold5_MD_idx004270,test,C=Cc1c2[nH]c(c1C)Cc1[nH]c(c(CCC(=O)O)c1C)Cc1[nH]c(c(C)c1CCC(=O)O)Cc1[nH]c(c(C)c1C=C)C2,MHHMPRTTGMNVAVVGGGIAGLAVAHHLRSRGTDAVLLESSARLGGAVGTHALAGYLVEQGPNSFLDREPATRALAAALNLEGRIRAADPAAKRRYVYTRGRLRSVPASPPAFLASDILPLGARLRVAGELFSRRAPEGVDESLAAFGRRHLGHRATQVLLDAVQTGIYAGDVEQLSVAATFPMLVKMEREHRSLILGAIRAQKAQRQAALPAGTAPKLSGALSTFDGGLQVLIDALAASLGDAAHVGARVEGLAREDGGWRLIIEEHGRRAELSVAQVVLAAPAHATAKLLRPLDDALAALVAGIAYAPIAVVHLGFDAGTLPAPDGFGFLVPAEEQRRMLGAIHASTTFPFRAEGGRVLYSCMVGGARQPGLVEQDEDALAALAREELKALAGVTARPSFTRVFRWPLGIPQYNLGHLERVAAIDAALQRLPGLHLIGNAYKGVGLNDCIRNAAQLADALVAGNTSHAP,seq_006d03e63d556732,fumarate +fold5_MD_idx004271,test,C=Cc1c2[nH]c(c1C)Cc1[nH]c(c(CCC(=O)O)c1C)Cc1[nH]c(c(C)c1CCC(=O)O)Cc1[nH]c(c(C)c1C=C)C2,MHHMPRTTGMNVAVVGGGISGLAVAHHLRSRGTDAVLLDSSARLGGAVGTHALAGYLVEQGPNSFLDREPATRALAAALNLEGRIRAADPAAKRRYVYTRGRLRSVPASPPAFLASDILPLGARLRVAGELFSRRAPEGVDESLAAFGRRHLGHRATQVLLDAVQTGIYAGDVEQLSVAATFPMLVKMEREHRSLILGAIRAQKAQRQAALPAGTAPKLSGALSTFDGGLQVLIDALAASLGDAAHVGARVEGLAREDGGWRLIIEEHGRRAELSVAQVVLAAPAHATAKLLRPLDDALAALVAGIAYAPIAVVHLGFDAGTLPAPDGFGFLVPAEEQRRMLGAIHASTTFPFRAEGGRVLYSCMVGGARQPGLVEQDEDALAALAREELKALAGVTARPSFTRVFRWPLGIPQYNLGHLERVAAIDAALQRLPGLHLIGNAYKGVGLNDCIRNAAQLADALVAGNTSHAP,seq_712eac75f3e2b424,fumarate +fold5_MD_idx004272,test,C=Cc1c2[nH]c(c1C)Cc1[nH]c(c(CCC(=O)O)c1C)Cc1[nH]c(c(C)c1CCC(=O)O)Cc1[nH]c(c(C)c1C=C)C2,MGRTVVVLGGGISGLAASYHLSRAPCPPKVVLVESSERLGGWIRSVRGPNGAIFELGPRGIRPAGALGARTLLLVSELGLDSEVLPVRGDHPAAQNRFLYVGGALHALPTGLRGLLRPSPPFSKPLFWAGLRELTKPRGKEPDETVHSFAQRRLGPEVASLAMDSLCSGVFAGNSRELSIRSCFPSLFQAEQTHRSILLGLLLGAGRTPQPDSALIRQALAERWSQWSLRGGLEMLPQALETHLTSRGVSVLRGQPVCGLSLQAEGRWKVSLRDSSLEADHVISAIPASVLSELLPAEAAPLARALSAITAVSVAVVNLQYQGAHLPVQGFGHLVPSSEDPGVLGIVYDSVAFPEQDGSPPGLRVTVMLGGSWLQTLEASGCVLSQELFQQRAQEAAATQLGLKEMPSHCLVHLHKNCIPQYTLGHWQKLESARQFLTAHRLPLTLAGASYEGVAVNDCIESGRQAAVSVLGTEPNS,seq_eb2ec679c44dc722,nad+ +fold5_WT_idx004274,test,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MAEPQPPSGGLTDEAALSCCSDADPSTKDFLLQQTMLRVKDPKKSLDFYTRVLGMTLIQKCDFPIMKFSLYFLAYEDKNDIPKEKDEKIAWALSRKATLELTHNWGTEDDETQSYHNGNSDPRGFGHIGIAVPDVYSACKRFEELGVKFVKKPDDGKMKGLAFIQDPDGYWIEILNPNKMATLM,seq_39ed650b2cf30f6c,nadh +fold5_WT_idx004280,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MTLPNPGSVLASLTELTQVNRTHALLRRVKDLSVNEFVCLLDFITAEFQQFLRAIELINNEALENMLEKVLEAITLKIGQILQAEHTAIFLVDYDKCQLWSKVPQDNGQKFLEIRTPITVGIPGHVASTGQYLNISETATHPLFSPELERQMGYKINNILCMPVVSSKDQIVAVVQLANKTGNIPFNRNDEESFRDFAASIGIILETCQSFYVAARNQRGVTALLRATQTLGQSLDLEATLQIVMEQARILMQADRSTLFLYRKEMGELWTKVAAAADTTQLIEIRIPANRGIVGYVASTGDALNISDAYKDPRFDPTTDRKTGYLTRNILCLPVFNSANELIGVTQLINKQQGSFTASDEEFMRAFNIQAGVALENARLFENVLLEKQYQKDILQSLSDAVISTDMAGRIVTINDAALELLGCPLGDANHKSNKLLWEQNLIGRVVWEIVPIENLQMRLEDSLKSGAKHYVPEQSLIVGIYQLQMSESRVLHETQDYSILTVRDRINPDIFLPWNLPQTPQSQFITPEEVQILERSINLTVNPLTNPEGGVRGGLVVLEDISQEKRLKTTMYRYLTPHVAEQVMALGEDALMVGERKEVTVLFSDIRGYTTLTENLGAAEVVSLLNQYFETMVEAVFNYEGTLDKFIGDALMAVFGAPLPLTENHAWQAVQSALDMRQRLKEFNQRRIIQAQPQIKIGIGISSGEVVSGNIGSHKRMDYTVIGDGVNLSSRLETVTKEYGCDIILSEFTYQLCSDRIWVRQLDKIRVKGKHQAVNIYELISDRSTPLDDNTQEFLFHYHNGRTAYLVRDFTQAIACFNSAKHIRPTDQAVNIHLERAYNYQQTPPPPQWDGVWTIFTK,seq_441df2b0d217a41d,l-glutamate +fold5_WT_idx004281,test,C[C@@](CO)(OP(=O)(O)O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=N)nc2O)[C@H](O)[C@@H]1O,MNQLPRVGLGTDVHPIEPGRPCWLVGLLFPSADGCAGHSDGDVAVHALCDAVLSAAGLGDIGEVFGVDDPRWQGVSGADMLRHVVVLITQHGYRVGNAVVQVIGNRPKIGWRRLEAQAVLSRLLNAPVSVSATTTDGLGLTGRGEGLAAIATALVVSLR,seq_184f5979a89ea987,l-phenylalanine +fold5_MD_idx004289,test,COC1=C(OC)C(=O)C(CC=C(C)C)=C(C)C1=O,MISKLKPQFMFLPKKHILSYCRKDVLNLFEQKFYYTSKRKESNNMKNESLLRLINYNRYYNKIDSNNYYNGGKILSNDRQYIYSPLCEYKKKINDISSYVSVPFKINIRNLGTSNFVNNKKDVLDNDYIYENIKKEKSKHKKIIFLLFVSLFGLYGFFESYNPEFFLYDIFLKFCLKYIDGEICHDLFLLLGKYNILPYDTSNDSIYACTNIKHLDFINPFGVAAGFDKNGVCIDSILKLGFSFIEIGTITPRGQTGNAKPRIFRDVESRSAINSCGFNNMGCDKVTENLILFRKRQEEDKLLSKHIVGVSIGKNKDTVNIVDDLKYCINKIGRYADYIAINVSSPNTPGLRDNQEAGKLKNIILSVKEEIDNLEKNNIMNDESTYNEDNKIVEKKNNFNKNNSHMMKDAKDNFLWFNTTKKKPLVFVKLAPDLNQEQKKEIADVLLETNIDGMIISNTTTQINDIKSFENKKGGVSGAKLKDISTKFICEMYNYTNKQIPIIASGGIFSGLDALEKIEAGASVCQLYSCLVFNGMKSAVQIKRELNHLLYQRGYYNLKEAIGRKHSKS,seq_2563e55af532373c,l-isoleucine +fold5_MD_idx004291,test,COC1=C(OC)C(=O)C(CC=C(C)C)=C(C)C1=O,MISKLKPQFMFLPKKHILSYCRKDVLNLFEQKFYYTSKRKESNNMKNESLLRLINYNRYYNKIDSNNYYNGGKILSNDRQYIYSPLCEYKKKINDISSYVSVPFKINIRNLGTSNFVNNKKDVLDNDYIYENIKKEKSKHKKIIFLLFVSLFGLYGFFESYNPEFFLYDIFLKFCLKYIDGEICHDLFLLLGKYNILPYDTSNDSIYACTNIKHLDFINPFGVAAGFDKNGVCIDSILKLGFSFIEIGTITPRGQTGNAKPRIFADVESRSIINSCGFNNMGCDKVTENLILFRKRQEEDKLLSKHIVGVSIGKNKDTVNIVDDLKYCINKIGRYADYIAINVSSPNTPGLRDNQEAGKLKNIILSVKEEIDNLEKNNIMNDESTYNEDNKIVEKKNNFNKNNSHMMKDAKDNFLWFNTTKKKPLVFVKLAPDLNQEQKKEIADVLLETNIDGMIISNTTTQINDIKSFENKKGGVSGAKLKDISTKFICEMYNYTNKQIPIIASGGIFSGLDALEKIEAGASVCQLYSCLVFNGMKSAVQIKRELNHLLYQRGYYNLKEAIGRKHSKS,seq_06cabca37d3e601c,l-methionine +fold5_WT_idx004300,test,N[C@H](CCC(=O)O)C(=O)O,MSVCHKHSVIGVLDSGVGGLTVASEIIRQLPKESICYIGDNERCPYGPRSVEEVQSFVFEMVEFLKQFPLKALVVACNTAAAATLAALQEALSIPVIGVIHPGARAAIKVTKKGKIGVIGTVGTIQSNMYEKALHELDTYLKVHSHACPTLATVVENRLEDTAYVTQQVKQALLPLTKEDIDTLILGCTHYPLLESYIKKELGEDVTIISSAEETAIELSTILQHKGILADNLNPKHRFFTTGSVSSFEHIAERWLGYQISVDCVDLPVKNARICN,seq_9458e304154a2164,l-tyrosine +fold5_MD_idx004309,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MIIGVPKEIKNNENRVALTPGGVSQLISNGHRVLVETGAGLGSGFENEAYESAGAEIIADPKQVWDAEMVMKVKEPLPEEYVYFRKGLVLFTYLHLAAEPELAQALKDKGVTAIAYETVSEGRTLPLLTPMSEVAGRMAAQIGAQFLEKPKGGKGILLAGVPGVSRGKVTIIGGGVVGTNAAKMAVGLGADVTIIARNADRLRQLDDIFGHQIKTLISNPVNIADAVAEADLLICAVLIPGAKAPTLVTEEMVKQMKPGSVIVDVAIDQGGIVETVDHITTHDQPTYEKHGVVHYAVANMPGAVPRTSTIALTNVTVPYALQIANKGAVKALADNTALRAGLNTANGHVTYEAVARDLGYEYVPAEKALQDESSVAGA,seq_04c797ed0daae0ff,2-oxohexanoate +fold5_MD_idx004321,test,CC(C)CC(=O)C(=O)O,MTNIRVAIVGYGNLGRSVEKLIAKQPDMDLVGIFSRRATLDTKTPVFDVADVDKHADDVDVLFLCMGSRTDIPEQAPKFAQFACTVDTYDNHRDIPRHRQVMNEAATAAGNVALVSTGWDPGMFSINRVYAAAVLAEHQQHTFWGPGLSQGHSDALRRIPGVQKAVQYTLPSEDALEKARRGEAGDLTGKQTHKRQCFVVADAADHERIENDIRTMPDYFVGYEVEVNFIDEATFDSEHTGMPHGGHVITTGDTGGFNHTVEYILKLDRNPDFTASSQIAFGRAAHRMKQQGQSGAFTVLEVAPYLLSPENLDDLIARDV,seq_de4f1ad7009acd8a,nadh +fold5_MD_idx004323,test,CC(C)C(=O)C(=O)O,MTNIRVAIVGYGNLGRSVEKLIAKQPDMDLVGIFSRRATLDTKTPVFDVADVDKHADDVDVLFLCMGSRTDIPEQAPKFAQFACTVDTYDNHRDIPRHRQVMNEAATAAGNVALVSTGWDPGMFSINRVYAAAVLAEHQQHTFWGPGLSQGHSDALRRIPGVQKAVQYTLPSEDALEKARRGEAGDLTGKQTHKRQCFVVADAADHERIENDIRTMPDYFVGYEVEVNFIDEATFDSEHTGMPHGGHVITTGDTGGFNHTVEYILKLDRNPDFTASSQIAFGRAAHRMKQQGQSGAFTVLEVAPYLLSPENLDDLIARDV,seq_de4f1ad7009acd8a,2-oxoglutarate +fold5_WT_idx004330,test,CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O,MYKIGIILGTRPEIIKMSPVIRELTTKKFFLIHTNQHYSENMDKIFFEELNLKKPDYNLNIGSGSHGDQTGRMLMEIEKVLLKEKPDFVLVQGDTNTVLAGALAASKLGIKIGHIEAGLRSFDRKMPEETNRVLTDHISEFLFAPTKTAANNILKEGISDEKIHIVGNTIVDATIQNLKIAEKNEKVCKFISKITKNEKYFLLTLHRAENTDNFEILSKLVTSINNISKKYEKNIIFPIHPRTHKKLNEFGLINKLENNHLIKIIEPVGYLEFLGLEKNAELIITDSGGLQEEACILNVPCVTLRENTERPETLDVNSNILAGSDPENILNCVEKMLKSNRHWNNPFGDGNSGKIIVNIVFGEKKP,seq_69262c39b6fb3347,l-valine +fold5_WT_idx004334,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MGSSVEQNILVTGGAGFIGTHTVVQLLNQGFKVTIIDNLDNSVVEAVHRVRELVGPDLSTKLEFNLGDLRNKGDIEKLFSNQRFDAVIHFAGLKAVGESVGNPRRYFDNNLVGTINLYETMAKYNCKMMVFSSSATVYGQPEIVPCVEDFELQAMNPYGRTKLFLEEIARDIHAAEPEWKIILLRYFNPVGAHESGRIGEDPKGIPNNLMPYIQQVAVGRLPELNVFGHDYPTMDGSAVRDYIHVMDLADGHVAALNKLFSDSKIGCTAYNLGTGQGTSVLEMVSSFEKASGKKIPIKLCPRRAGDATAVYASTQKAEKELGWKAKYGVDEMCRDQWNWANKNPWGFQKKP,seq_deba8a047c807ae9,d-aspartate +fold5_MD_idx004337,test,O=C(O)C(=O)Cc1ccccc1,MDKLRVAVVGYGNVGRYALEAVQAAPDMELVGVVRRKVLAATPPELTGVRVVTDISQLEGVQGALLCVPTRSVPEYAEAMLRRGIHTVDSYDIHGDLADLRRRLDPVAREHGAAAVISAGWDPGTDSIIRALLEFMAPKGITYTNFGPGMSMGHSVAVKAIPGVRDALSMSIPAGMGVHKRAVYVELEPGADFAEVERAIKTDPYFVRDETRVTQVESVSALMDVGVGVVMERKGVSGATHNQLFRFEMRINNPALTAQVMVAALRAAARQKPGCYTMIEIPVIDYLPGDREAWIRKLV,seq_34d7ef7ad61ba88d,n-methyl-d-aspartic acid +fold5_MD_idx004349,test,CC(=O)C(=O)[O-],MDKLRVAVVGYGNVGRYALEAVQAAPDMELVGVVRRKVLAATPPELTGVRVVTDISQLEGVQGALLCVGTRSVPEYAEAMLRRGIHTVDSYDIHGDLADLRRRLDPVAREHGAAAVISAGWDPGTDSIIRALLEFMAPKGITYTNFGPGMSMGHSVAVKAIPGVRDALSMTIPAGMGVHKRAVYVELEPGADFAEVERAIKTDPYFVRDETRVTQVESVSALMDVGHGVVMERKGVSGATHNQLFRFEMRINNPALTAQVMVAALRAAARQKPGCYTMIEIPVIDYLPGDREAWIRKLV,seq_d11f04bead8852cc,d-alanine +fold5_WT_idx004353,test,O=C(CO)COP(=O)(O)O,MARTFFVGGNFKLNGSKQSIKEIVERLNTASIPENVEVVICPPATYLDYSVSLVKKPQVTVGAQNAYLKASGAFTGENSVDQIKDVGAKWVILGHSERRSYFHEDDKFIADKTKFALGQGVGVILCIGETLEEKKAGKTLDVVERQLNAVLEEVKDWTNVVVAYEPVWAIGTGLAATPEDAQDIHASIRKFLASKLGDKAASELRILYGGSANGSNAVTFKDKADVDGFLVGGASLKPEFVDIINSRN,seq_099f21327788c00f,l-glutamine +fold5_MD_idx004361,test,N[C@H](CCC[C@H](N)C(=O)O)C(=O)O,MDKLRVAVVGYGNVGRYALEAVQAAPDMELVGVVRRKVLAATPPELTGVRVVTDISQLEGVQGALLCVPTSSVPEYAEAMLRRGIHTVDSYDIHGDLADLRRRLDPVAREHGAAAVISAGWDPGTDSIIRALLEFMAPKGITYTNFGPGMSMGHSVAVKAIPGVRDALSMTIPAGMGVHKRAVYVELEPGADFAEVERAIKTDPYFVRDETRVTQVESVSALMDVGHGVVMERKGVSGATHNQLFRFEMRINNPALTAQVMVAALRAAARQKPGCYTMIEIPVIDYLPGDREAWIRKLV,seq_c5c6ccf0eae63371,l-leucine +fold5_MD_idx004365,test,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MLLFETVREMGHEQVLFCHSKNPEIKAIIAIHDTTLGPAMGATRILPYINEEAALKDALRLSRGMTYKAACANIPAGGGKAVIIANPENKTDDLLRAYGRFVDSLNGRFITGQDVNITPDDVRTISQETKYVAGVSEKSGGPAPITSLGVFLGIKAAVESRWQSKRLDGMKVAVQGLGNVGKNLCRHLHEHDVQLFVSDVDPIKAEEVKRLFGATVVEPTEIYSLDVDIFAPCALGGILNSHTIPFLQASIIAGAANNQLENEQLHSQMLAKKGILYSPDYVINAGGLINVYNEMIGYDEEKAFKQVHNIYDTLLAIFEIAKEQGVTTNDAARRLAEDRINNSKRSKSKAIAA,seq_2c8265a1b0952b48,l-serine +fold5_MD_idx004378,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MTDTLNPLVAAQEKVRIACEKLGCDPAVYELLKEPQRVIEISIPVKMDDGTVKVFKGWRSAHSSAVGPSKGGVRFHPNVNMDEVKALSLWMTFKGGALGLPYGGGKGGICVDPAELSERELEQLSRGWVRGLYKYLGDRIDIPAPDVNTNGQIMSWFVDEYVKLNGERMDIGTFTGKPVAFGGSEGRNEATGFGVAVVVRESAKRFGIKMEDAKIAVQGFGNVGTFTVKNIERQGGKVCAIAKWDRNEGNYALYNENGIDFKELLAYKEANKTLIGFPGAERITDEEFWTKEYDIIVPAALENVITGERAKTINAKLVCEAANGPTTPEGDKVLTERGINLTPDILTNSGGVLVSYYEWVQNQYGYYWTEAEVEEKQEADMMKAIKGVFAVADEYNVTLREAVYMYAIKSIDVAMKLRGWY,seq_a1929264569be64f,l-lysine +fold5_WT_idx004384,test,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,RHAGSAHTF,seq_ccfa5ab1866111db,l-methionine +fold5_WT_idx004394,test,O[C@@H]1[C@@H](O)[C@@H](O)OC[C@H]1O,RHAGSAHTF,seq_ccfa5ab1866111db,l-glutamine +fold5_WT_idx004396,test,O[C@@H]1[C@@H](O)[C@@H](O)OC[C@H]1O,MAYFPNVSKITYSGKQLKSGLSFNHYNPKELVGGKTMEEQLRFSVAFWHTFTESGTDPFGAGSKIRPWDRFTGMDLAKARVEAAFEFFEKLGNPYFCFHDRDIAPEGDTLRETNKNLDVIVAMIKDYMKTSKVKLLWNTANMFTNPRFVHGAASSCNADVFAYAAAQVKKGLEVGKELGAENYVFWGGREGYETLLNTDLKLEQDNLARFFHMAVDYAKEIGFDAQFLLEPKPKEPTKHQYDFDAATTIAFLKTYDLDQHFKLNLEANHATLAGHTFEHEIRVARTHGLLGSLDANQGDPLLGWDTDEFPTDLYSTTLAMYEVLKNGGLGRGGLNFDAKTRRASFTDEDLFYAHIAGMDSFALGLKVANRLIEDRVFDAFIEERYSSYKEGIGADIVSGKADFKSLENYILDKKEIINQSGRLEQLKNTLNHYIVQEAYQSVNA,seq_2e48db24e9b69f96,l-glutamate +fold5_MD_idx004405,test,CCC(=O)C(=O)O,MTLEIFEYLEKYDYEQVVFCQDKESGLKAIIAIHDTTLGPALGGMRMWTYDSEEAAIEDALRLAKGMTYKNAAAGLNLGGAKTVIIGDPRKDKSEAMFRALGRYIQGLNGRYITAEDVGTTVDDMDIIHEETDFVTGISPSFGSSGNPSPVTAYGVYRGMKAAAKEAFGTDNLEGKVIAVQGVGNVAYHLCKHLHAEGAKLIVTDINKEAVQRAVEEFGASAVEPNEIYGVECDIYAPCALGATVNDETIPQLKAKVIAGSANNQLKEDRHGDIIHEMGIVYAPDYVINAGGVINVADELYGYNRERALKRVESIYDTIAKVIEISKRDGIATYVAADRLAEERIASLKNSRSTYLRNGHDIISRR,seq_ade443c96d7b6c40,d-alanine +fold5_WT_idx004407,test,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MSVQPTPADHFTFGLWTVGWTGADPFGVATRKNLDPVEAVHKLAELGAYGITFHDNDLIPFDATEAEREKILGDFNQALKDTGLKVPMVTTNLFSHPVFKDGGFTSNDRSIRRFALAKVLHNIDLAAEMGAETFVMWGGREGSEYDGSKDLAAALDRMREGVDTAAGYIKDKGYNLRIALEPKPNEPRGDIFLPTVGHGLAFIEQLEHGDIVGLNPETGHEQMAGLNFTHGIAQALWAEKLFHIDLNGQRGIKYDQDLVFGHGDLTSAFFTVDLLENGFPNGGPKYTGPRHFDYKPSRTDGYDGVWDSAKANMSMYLLLKERALAFRADPEVQEAMKTSGVFELGETTLNAGESAADLMNDSASFAGFDAEAAAERNFAFIRLNQLAIEHLLGSR,seq_e65c0820c94af578,d-alanine +fold5_WT_idx004412,test,O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MSGMRVYLGADHAGYELKQRIIEHLKQTGHEPIDCGALRYDADDDYPAFCIAAATRTVADPGSLGIVLGGSGNGEQIAANKVPGARCALAWSVQTAALAREHNNAQLIGIGGRMHTVAEALAIVDAFVTTPWSKAQRHQRRIDILAEYERTHEAPPVPGAPA,seq_8a81ee3a83e544a8,d-alanine +fold5_WT_idx004419,test,O=P([O-])([O-])[O-],MAALTQNPQFKKLKTWYEQHGSDLNLRRLFEGDRDRFNRFSLNLNTNHGHILVDYSKNLVTETVMQMLVDVAKSRGVEAARERMFTGEKINFTEDRAVLHVALRNRSNAPILVDGKDVMPEVNRVLEKMKSFCQRVRSGEWKGYSGKAITDVINIGIGGSDLGPLMVTEALKPYSSEGPRVWFVSNIDGTHIAKTLATLNPESSLFIIASKTFTTQETITNAETAKEWFLLSAKDPSAVAKHFVALSTNTAKVKEFGIDPQNMFEFWDWVGGRYSLWSAIGLSIALHVGFDNFEQLLSGAHWMDQHFRTTPLEKNAPVLLALLGIWYINCFGCETHAMLPYDQYLHRFAAYFQQGDMESNGKYITKSGTRVNYQTGPIVWGEPGTNGQHAFYQLIHQGTKMIPCDFLIPVQSQHPIRNGLHHKILLANFLAQTEALMRGKSTEEARKELQAAGRSPEDFEKLLPHKVFEGNRPTNSIVFTKLTPFILGALIAMYEHKIFVQGIIWDINSFDQWGVELGKQLAKKIEPELDGSSPVTSHDSSTNGLINFIKQEREARS,seq_5bafffb5aa213101,o2 +fold5_MD_idx004420,test,CC(C)(C)C(=O)C(=O)[O-],MALEIFEYLEKYDYEQVVFCQDKESGLKAIIAIHDTTLGPALGGTRMWTYDSEEAAIEDALRLAKGMTYKNAAAGLNLGGAKTVIIGDPRKDKSEAMFRALGRYIQGLNGRYITAVDVGTTVDDMDIIHEETDFVTGISPSFGSSGNPSPVTAYGVYRGMKAAAKEAFGTDNLEGKVIAVQGVGNVAYHLCKHLHAEGAKLIVTDINKEAVQRAVEEFGATAVEPNEIYGVECDIYAPCALGATVNDETIPQLKAKVIAGSANNQLKEDRHGDIIHEMGIVYAPDYVINAGGVINVADELYGYNRERALKRVESIYDTIAKVIEISKRDGIATYVAADRLAEERIASLKNTRSTYLRNGRDIISRR,seq_bc0e9f920353a0fe,d-phenylalanine +fold5_MD_idx004424,test,CC(C)(C)C(=O)C(=O)[O-],MALEIFEYLEKYDYEQVVFCQDKVSGLKAIIAIHDTTLGPALGGTRMWTYDSEEAAIEDALRLAKGMTYKNAAAGLNLGGAKTVIIGDPRKDKSEAMFRALGRYIQGLNGRYITAVDVGTTVDDMDIIHEETDFVTGISPSFGSSGNPSPVTAYGVYRGMKAAAKEAFGTDNLEGKVIAVQGVGNVAYHLCKHLHAEGAKLIVTDINKEAVQRAVEEFGATAVEPNEIYGVECDIYAPCALGATVNDETIPQLKAKVIAGSANNQLKEDRHGDIIHEMGIVYAPDYVINAGGVINVADELYGYNRERALKRVESIYDTIAKVIEISKRDGIATYVAADRLAEERIASLKNTRSTYLRNGRDIISRR,seq_8511edf9461b1fa7,d-arginine +fold5_MD_idx004429,test,CCCC[C@H](N)C(=O)O,MELFKYMETYDYEQVLFCQDKESGLKAIIAIHDTTLGPALGGTRMWMYNSEEEALEDALRLARGMTYKNAAAGLNLGGGKTVIIGDPRKDKNEAMFRAFGRFIQGLNGRYITAEDVGTTVADMDIIYQETDYVTGISPEFGSSGNPSPATAYGVYRGMKAAAKEAFGSDSLEGKVVAVQGVGNVAYHLCRHLHEEGAKLIVTDINKEVVARAVEEFGAKAVDPNDIYGVECDIFAPCALGGIINDQTIPQLKAKVIAGSADNQLKEPRHGDIIHEMGIVYAPDYVINAGGLINVADELYGYNRERAMKKIEQIYDNIEKVFAIAKRDNIPTYVAADRMAEERIETMRKARSPFLQNGHHILSRRRAR,seq_17af1c8539bb6cf8,d-glutamate +fold5_WT_idx004437,test,CCCCCCCCCC/C=C/CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MAAVTWSRARCWCPSLLQVLRLPVTKLHLGRPAMRATQQDFENAMNQVKLLKKDPGNEVKLRLYALYKQATEGPCTMPKPGVFDFVNKAKWDAWNALGSLPKETARQNYVDLVSSLSSSSEASSQGKGGADGKAQESKGILVTSEGGITKITFNRPSKKNAITFQMYQDIILALKNASTDDTVITVFTGAGDYYSSGNDLTNFTSASGGMEEAANKGAIVLREFVNTFIDFPKPLVAVVNGPAVGISVTLLGLFDAVYASDRATFHTPFSHLGQSPEACSSYTFPKMMGSAKAAEMLLFGKKLTAREAWAQGLVTEVFPESTFETEVWTRLKTYAKLPPNSMRISKELIRKNEKEKLHAVNEEECTTLRARWLSEECINAIMSFVTRKPKL,seq_0fed1d453dfe9fd5,d-alanine +fold5_MD_idx004439,test,N[C@H](CC(=O)O)C(=O)O,MPPSDPIIVLGAGVIGLTTAVRLLEAHLGANVHILADHWPSDALDAQYASTIAGAHHLSFADDGDARQRRWDMRTFDVLYDEWKAVGERTGLMALTQTEMWEGATSHLAVYEGNPDFRVLDPRTAPCSNITHMVSFTSLTIAPTVYLAALEARVRDLGAKLHRAHVPSLGALRTDPALLALYTRPPAAVFVCAGLGARHLVPAPEAAALFPTRGQVVVVRAPWMRAGFTRQVGSLGGGEGGTKTYIIPRCNGEVVLGGTMEQGDWTPYPRDETVTDILTRALQICPDIAPPYARSWPKDDQVAALRSIVVRDAVGFRPSRAGGARVALASAAGMRVVYNYGHGGAGWQSCWGCAEDAVALWAGGAGGARL,seq_81e66fde6fa1a5b5,d-alanine +fold5_WT_idx004445,test,O=C(O)C(COP(=O)(O)O)OP(=O)(O)O,MAAYRLVLVRHGESAWNLENRFCGWYDADLSPAGQQEARRGGEALRDAGYEFDICFTSVQKRAIRTLWNVLDAIDQMWLPVVRTWRLNERHYGALTGLNKAETAAKHGEAQVKIWRRSFDIPPPPMQSDHPFFSTISKDRRYADLTEDQLPTCESLKDTIARALPFWNEEIVPQIKEGKRVLIAAHGNSLRGIVKHLEGMSEEAIMELNLPTGIPIVYELDKNLKPIKPMQFLGDEETVRKAMEAVAAQGKVKK,seq_49e281310e774810,o2 +fold5_WT_idx004457,test,O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,MVKIVTVKTQAYQDQKPGTSGLRKRVKVFQSSANYAENFIQSIISTVEPAQRQEATLVVGGDGRFYMKEAIQLIARIAAANGIGRLVIGQNGILSTPAVSCIIRKIKAIGGIILTASHNPGGPNGDFGIKFNISNGGPAPEAITDKIFQISKTIEEYAVCPDLKVDLGVLGKQQFDLENKFKPFTVEIVDSVEAYATMLRSIFDFSALKELLSGPNRLKIRIDAMHGVVGPYVKKILCEELGAPANSAVNCVPLEDFGGHHPDPNLTYAADLVETMKSGEHDFGAAFDGDGDRNMILGKHGFFVNPSDSVAVIAANIFSIPYFQQTGVRGFARSMPTSGALDRVASATKIALYETPTGWKFFGNLMDASKLSLCGEESFGTGSDHIREKDGLWAVLAWLSILATRKQSVEDILKDHWQKYGRNFFTRYDYEEVEAEGANKMMKDLEALMFDRSFVGKQFSANDKVYTVEKADNFEYSDPVDGSISRNQGLRLIFTDGSRIVFRLSGTGSAGATIRLYIDSYEKDVAKINQDPQVMLAPLISIALKVSQLQERTGRTAPTVIT,seq_2bd706bb795fcac2,fad +fold5_WT_idx004458,test,CC(O)=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(=O)(O)O)O[C@@H]1O,MDLGAITKYSALHAKPNGLILQYGTAGFRTKAEHLDHVMFRMGLLAVLRSKQTKSTIGVMVTASHNPEEDNGVKLVDPLGEMLAPSWEEHATCLANAEEQDMQRVLIDISEKEAVNLQQDAFVVIGRDTRPSSEKLSQSVIDGVTVLGGQFHDYGLLTTPQLHYMVYCRNTGGRYGKATIEGYYQKLSKAFVELTKQASCSGDEYRSLKVDCANGIGALKLREMEHYFSQGLSVQLFNDGSKGKLNHLCGADFVKSHQKPPQGMEIKSNERCCSFDGDADRIVYYYHDADGHFHLIDGDKIATLISSFLKELLVEIGESLNIGVVQTAYANGSSTRYLEEVMKVPVYCTKTGVKHLHHKAQEFDIGVYFEANGHGTALFSTAVEMKIKQSAEQLEDKKRKAAKMLENIIDLFNQAAGDAISDMLVIEAILALKGLTVQQWDALYTDLPNRQLKVQVADRRVISTTDAERQAVTPPGLQEAINDLVKKYKLSRAFVRPSGTEDVVRVYAEADSQESADHLAHEVSLAVFQLAGGIGERPQPGF,seq_5b9072f42d868733,fad +fold5_WT_idx004459,test,O=P(O)(O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,MFKAVLFDLDGVITDTAEYHFRAWKALAEEIGINGVDRQFNEQLKGVSREDSLQKILDLADKKVSAEEFKELAKRKNDNYVKMIQDVSPADVYPGILQLLKDLRSNKIKIALASASKNGPFLLEKMNLTGYFDAIADPAEVAASKPAPDIFIAAAHAVGVAPSESIGLEDSQAGIQAIKDSGALPIGVGRPEDLGDDIVIVPDTSYYTLEFLKEVWLQKQK,seq_f29809270a62b877,fad +fold5_MD_idx004463,test,NC1CCCCC1,MCRSRQAARSKREESALTHLNTYESVTPDPDVDVIIIGAGISGSAAAKALHDQGASVLVVEANDRIGGRTWTEQEGAPGGPIDYGGMFIGETHTHLIELGTSLGLEMTPSGKPGDDTYIVAGNVLRAPDDQLDPNLPFVPEFLSSLKALDELADSVGWDQPWASPNAAALDSKTVATWLAETIESEEVRRLHTVIVNTLLGADPYEVSLLYWAYYVSECEGIQSLMGTRDGAQWAWWFGGAAQVSWRIADAIGRDKFLLEWPVDRIEHDESGVTLFSGQRSLRARHIVIAMSPLAANQIRFEPALPTSRAQLQARAPMGRYYKVQARYPSSFWVEQGYSGALLDTEDVGVFLMDGTKPTDTLATLIGFIGGSNYDRWAAHTPQERERAFLDLLVKAFGPQAADPSYFHETDWTQQEWAKGGPVTYMPPGVLANFGAALRDPVGKVHFAGTEASFQWSGYMEGGVRAGQKAAAAIAEELERTANKGALV,seq_40590d70b3e04cf2,serotonin +fold5_WT_idx004468,test,N[C@@H](CCC(=O)O)C(=O)O,MEKKTIVLGVIGSDCHAVGNKILDHSFTNAGFNVVNIGVLSSQEDFINAAIETKADLICVSSLYGQGEIDCKGLREKCDEAGLKGIKLFVGGNIVVGKQNWPDVEQRFKAMGFDRVYPPGTSPETTIADMKEVLGVE,seq_888364f19b1fe485,serotonin +fold5_WT_idx004477,test,C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O,MKTPEDCTGLADIREAIDRIDLDIVQALGRRMDYVKAASRFKASEAAIPAPERVAAMLPERARWAEENGLDAPFVEGLFAQIIHWYIAEQIKYWRQTRGAA,seq_1cb63c5fe2abfd6b,1-pyrroline-2-carboxylate +fold5_WT_idx004482,test,C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O,MQPTHTLTRLTVIGKLIIASSFFLSLAVQAQQCGQTAPLINERLSYMKDVAGYKAENHLPIEDRIQEEKVINSAMAQAESLGLNGESIKPLMVAQINAAKAIQYRYRADWLSQPEPGWQPKPLDDVRANIGELSTKILEQIAEELKTCKPAEMGDKAHFINTIRQHNLTSADVEAIFSTFNQVKLK,seq_f66914101e8c5673,l-pipecolate +fold5_WT_idx004488,test,CC(/C=C\C(=O)[O-])=C/C(=O)[O-],MTSVLIERIEAIIVHDLPTIRPPHKLAMHTMQTQTLVLIRVRCSDGVEGIGEATTIGGLAYGYESPEGIKANIDAHLAPALVGLPADNINAAMLKLDKLAKGNTFAKSGIESALLDAQGKRLGLPVSELLGGRVRDSLEVAWTLASGDTARDIAEAQHMLEIRRHRVFKLKIGANPLAQDLKHVVAIKRELGDSASVRVDVNQYWDESQAIRACQVLGDNGIDLIEQPISRINRSGQVRLNQRSPAPIMADESIESVEDAFSLAADGAASIFALKIAKNGGPRAVLRTAQIAEAAGIALYGGTMLEGSIGTLASAHAFLTLRQLTWGTELFGPLLLTEEIVNEPPQYRDFQLHIPRTPGLGLTLDEQRLARFARR,seq_01c6a9a766601f2f,1-pyrroline-2-carboxylate +fold5_MD_idx004492,test,NCC(=O)O,MKRHYEAVVIGGGIIGSAIAYYLAKENKNTALFESGTMGGRTTSAAAGMLSAHRECEERDAFFDFAMHSQRLYKGLGEELYALSGVDIRQHNGGMFKLAFSEEDVLQLRQMDDLDSVSWYSKEEVLEKEPYASGDIFGASFIQDDVHVEPYFVCKAYVKAAKMLGAEIFEHTPVLHVERDGEALFIKTPSGDVWANHVVVASGVWSGMFFKQLGLNNAFLPVKGECLSVWNDDIPLTKTLYHDHCYIVPRKSGRLVVGATMKPGDWSETPDLGGLESVMKKAKTMLPAIQNMKVDRFWAGLRPGTKDGKPYIGRHPEDSRILFAAGHFRNGILLAPATGALISDLIMNKEVNQDWLHAFRIDRKEAVQI,seq_633083e1baea1f8d,l-pipecolate +fold5_MD_idx004493,test,NCC(=O)O,MKRHYEAVVIGGGIIGSAIAYYLAKENKNTALFESGTMGGRTTSAAAGMLGAHRECEERDAFFDFAMHSQRLYKGLGEELYALSGVDIRQHNGGMFKLAFSEEDVLQLRQMDDLDSVSWYSKEEVLEKEPYASGDIFGASFIQDDVHVEPYFVCKAYVKAAKMLGAEIFEHTPVLHVERDGEALFIKTPSGDVWANHVVVASGVWSGMFFKQLGLNNAFLPVKGECLSVWNDDIPLTKTLYHDKCYIVPRKSGRLVVGATRKPGDWSETPDLGGLESVMKKAKTMLPAIQNMKVDRFWAGLRPGTKDGKPYIGRHPEDSRILFAAGHFRNGILLAPATGALISDLIMNKEVNQDWLHAFRIDRKEAVQI,seq_19f2ded2627f715e,nadph +fold5_WT_idx004503,test,O=P([O-])([O-])OP(=O)([O-])[O-],MDLLAELQWRGLVNQTTDEDGLRKLLNEERVTLYCGFDPTADSLHIGHLATILTMRRFQQAGHRPIALVGGATGLIGDPSGKKSERTLNAKETVEAWSARIKEQLGRFLDFEADGNPAKIKNNYDWIGPLDVITFLRDVGKHFSVNYMMAKESVQSRIETGISFTEFSYMMLQAYDFLRLYETEGCRLQIGGSDQWGNITAGLELIRKTKGEARAFGLTIPLVTKADGTKFGKTESGTIWLDKEKTSPYEFYQFWINTDDRDVIRYLKYFTFLSKEEIEALEQELREAPEKRAAQKTLAEEVTKLVHGEEALRQAIRISEALFSGDIANLTAAEIEQGFKDVPSFVHEGGDVPLVELLVSAGISPSKRQAREDIQNGAIYVNGERLQDVGAILTAEHRLEGRFTVIRRGKKKYYLIRYA,seq_42caea9de54d789b,nadph +fold5_MD_idx004508,test,NCC(=O)O,MCKKYDVAIIGGGVIGSSVAHFLAERGHKVAIVEKQSIASEASKAAAGLLRVQAEWDAYGPLFELARESRAIFPQLAAVLREKTGVDIGYEEKGIYRIAQNEDEKERILHIMDWQQKTGEDSYFLTGDHVREKEPYLSESIIGAVYYPKDGHVIAPELTKAFAHSAAISGADIYEQTEVFDIRIENNKVTGVITSEGIVTCEKVVIAGGSWSTKLLSYFHRDWGTYPVKGEVVAVRSRKQLLKAPIFQERFYITPKRGGRYVIGATMKPHTFNKTVQPESITSILERAYTILPALKEAEWESTWAGLRPQSNHEAPYMGEHEEIKGLYTCTGHYRNGILLSPISGQYMADLIEGKQENHLLDSLLSRRV,seq_5e250329fd75c644,dihydrofolate +fold5_MD_idx004512,test,NCC(=O)O,MCKKYDVAIIGGGVIGSSVAHFLAERGHKVAIVEKQSIASEASKAAAGLLGVQAEWDAYGPLFELARESRAIFPQLAAVLREKTGVDIGYEEKGIYRIAQNEDEKERILHIMDWQQKTGEDSYFLTGDHVREKEPYLSESIIGAVYYPKDGHVIAPELTKAFAHSAAISGADIYEQTEVFDIRIENNKVTGVITSEGIVTCEKVVIAGGSWSTKLLSYFHRDWGTYPVKGEVVAVRSRKQLLKAPIFQERFYITPKRGGRYVIGATMKPHTFNKTVQPESITSILERAYTILPALKEAEWESTWAGLRPQSNHEAPYMGEHEEIKGLYTCTGHYRNGILLSPISGQYMADLIEGKQENHLLDSLLSRRV,seq_ac912fd3dac25e14,dihydrofolate +fold5_WT_idx004521,test,N[C@@H](CS)C(=O)O,MAKKDQEFVKDITNMDEDFPQWYTDVITKTDLVDYSPVKGFMVIKPYGYAIWENIQAFLDRRFKETGHQNCYFPLLIPESLLNKEKEHVEGFAPEVAWVTHGGSEKLAERLCVRPTSETIICSMYSKWLTSYRELPYLYNQWCSVVRWEKSTRPFLRTSEFLWQEGHTLHETAEEAQAETLQMLAIYKEMAEDLLAIPVVDGRKSDRERFAGAAATYTIEALMHDGKALQSGTSHNLAQHFTKAFDITFQGRTGELEYPHHTSWGASTRLIGGIIMVHGDNRGLVLPPRVAPTQVVIIPIAQNKEGVLDKAYEIKKELEAKGIRVTLDDDTNYSPGWKFNQYEMKGVPLRLEIGPRDIENNVAMIARRDTLSKDSYSLDNIGDTVKNLLDTVHTDMLERARAHRDSKTFTFKDYEEFKRKMIETPGFAKGMWCGEEECEAKIKEDTGVTIRCIPFVQENLGETCQFCGKPAKHMVYLAKAY,seq_952c9658d55ba288,nadph +fold5_MD_idx004521,test,NCCCC[C@H](N)C(=O)O,MALSVHPSIGVARLGNANTDNFVLNPMEIGGLPYEHDVDLKPTTTVVNFKDEAGCIRRQGQVFKVFGASNEELTLDSPNVKNIEWTVHLANKKAAWYEFRELNGNLLYGRDNSYSARGVPWRNASKTASSERQSLIIDLGPRSVSGVMATVEISINNIPETYLHPSYPSGELLQGSKHFESLGTLRTDSQGRLIVLGGYGFAGGNTDLSGYGGGDDWYDDISDGSVTCVVTYSDDSSETSTAWMVVGSPDFAPEIVNISTLSDTCFDVGVRNFDLVPDMYDSATGHYKSDYVANFDRDILPIIQRISQYQWVSNVQSMSGFFSFQFDYRDGSAANKANRMKYYNYFRQLDNKVIGDYDQPQQVLMSSEVEGDILPLMPMNSGSNSVSSSNFYDLTDNVVEKFLALDATQLFLLGQWAEGEFTAGPADDYPVSDMDTASIGNCVGLPMDPGIEMTWSLQNPVIYKDAYQIKHYQDKAYFDVNGLTPERDECEEETGCEPGDLTKRMACPWQADFFNCTIQTVNFSEPSVNKASQTETVTSRTHYEWGNLPAGVSVPDQSSVSATKNVDEKVPLPPAYYSYWWPPQSPWDVLTGELDTEGQLHSHLPAGQQINYARGINSYSQMVEHWSALAFIRDRNQNNDGFPFFTETERNHELFDFKEVLVGQVTGNSEDNETSLPVFFINANKESLEGKGTKKGKLMASYFEERAFSKVRSSNIRPRSGTRMRG,seq_5c0191b7f1076d65,nadph +fold5_MD_idx004528,test,N[C@H](Cc1ccc(O)cc1)C(=O)O,MAKIVVIGAGVAGLTTALQLLRKGHEVTIVSEFTPGDLSIGYTSPWAGANWLTFYDGGKLADYDAVSYPILRELARSSPEAGIRLISQRSHVLKRDLPKLEVAMSAICQRNPWFKNTVDSFEIIEDRSRIVHDDVAYLVEFRSVCIHTGVYLNWLMSQCLSLGATVVKRRVNHIKDANLLHSSGSRPDVIVNCSGLFARFLGGVEDKKMYPIRGQVVLVRNSLPFMASFSSTPEKENEDEALYIMTRFDGTSIIGGCAQPNNWSSEPDPSLTHRILSRALDRFPELTKDGPLDIVRECVGHRPGREGGPRVELEKIPGVGFVVHNYGAAGAGYQSSYGMADEAVSYVERALTRPNL,seq_2b87e6600e2aac7e,biopterin +fold5_MD_idx004529,test,N=C(O)C[C@@H](N)C(=O)O,MAKIVVIGAGVAGLTTALQLLRKGHEVTIVSEFTPGDLSIGYTSPWAGANWLTFYDGGKLADYDAVSYPILRELARSSPEAGIRLISQRSHVLKRDLPKLEVAMSAICQRNPWFKNTVDSFEIIEDRSRIVHDDVAYLVEFRSVCIHTGVYLNWLMSQCLSLGATVVKRRVNHIKDANLLHSSGSRPDVIVNCSGLFARFLGGVEDKKMYPIRGQVVLVRNSLPFMASFSSTPEKENEDEALYIMTRFDGTSIIGGCSQPNNWSSEPDPSLTHRILSRALDRFPELTKDGPLDIVRECVGHRPGREGGPRVELEKIPGVGFVVHNYGAAGAGYQSSYGMADEAVSYVERALTRPNL,seq_fcbf95c2fa2bf36d,biopterin +fold5_MD_idx004538,test,CC(C)C[C@@H](N)C(=O)O,MAKIVVIGAGVAGLTTALQLLRKGHEVTIVSEFTPGDLSIGYTSPWAGANWLTFYDGGKLADYDAVSYPILRELARSSPEAGIRLISQRSHVLKRDLPKLEVAMSAICQRNPWFKNTVDSFEIIEDRSRIVHDDVAYLVEFRSVCIHTGVYLNWLMSQCLSLGATVVKRRVNHIKDANLLHSSGSRPDVIVNCSGLFARFLGGVEDKKMYPIRGQVVLVRNSLPFMASFSSTPEKENEDEALYIMTRFDGTSIIGGCYQPNNWSSEPDPSLTHRILSRALDRFPELTKDGPLDIVRECVGHRPGREGGPRVELEKIPGVGFVVHNYGAAGAGYQSSYGMADEAVSYVERALTRPNL,seq_d9edb2bcaf9d72e0,1-pyrroline-2-carboxylate +fold5_MD_idx004544,test,N[C@H](Cc1ccccc1)C(=O)O,MAKIVVIGAGVAGLTTALQLLRKGHEVTIVSEFTPGDLSIGYTSPWAGANWLTFYDGGKLADYDAVSYPILRELARSSPEAGIRLISQRSHVLKRDLPKLEVAMSAICQRNPWFKNTVDSFEIIEDRSRIVHDDVAYLVEFRSVCIHTGVYLNWLMSQCLSLGATVVKRRVNHIKDANLLHSSGSRPDVIVNCSGLFARFLGGVEDKKMYPIRGQVVLVRNSLPFMASFSSTPEKENEDEALYIMTRFDGTSIIGGCSQPNNWSSEPDPSLTHRILSRALDRFPELTKDGPLDIVRECVGHRPGREGGPRVELEKIPGVGFVVHNYGAAGAGYQSSYGMADEAVSYVERALTRPNL,seq_fcbf95c2fa2bf36d,1-pyrroline-2-carboxylate +fold5_MD_idx004549,test,CC(C)C[C@@H](N)C(=O)O,MAKIVVIGAGVAGLTTALQLLRKGHEVTIVSEFTPGDLSIGYTSPWAGANWLTFYDGGKLADYDAVSYPILRELARSSPEAGIRLISQRSHVLKRDLPKLEVAMSAICQRNPWFKNTVDSFEIIEDRSRIVHDDVAYLVEFRSVCIHTGVYLNWLMSQCLSLGATVVKRRVNHIKDANLLHSSGSRPDVIVNCSGLFARFLGGVEDKKMYPIRGQVVLVRNSLPFMASFSSTPEKENEDEALYIMTRFDGTSIIGGCAQPNNWSSEPDPSLTHRILSRALDRFPELTKDGPLDIVRECVGHRPGREGGPRVELEKIPGVGFVVHNYGAAGAGYQSSYGMADEAVSYVERALTRPNL,seq_2b87e6600e2aac7e,1-pyrroline-2-carboxylate +fold5_WT_idx004564,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSLEALFNPKSVAVIGASAKPGKIGYAIMKNLIEYGYEGKIYPVNIKGGEIEINGRKFKVYKSVLEIPDEVDMAVIVVPAKFVPQVLEECGQKGVKVVPIISSGFGELGEEGKKVEQQLVETARKYGMRILGPNIFGVVYTPAKLNATFGPTDVLPGPLALISQSGALGIALMGWTILEKIGLSAVVSVGNKADIDDADLLEFFKDDENTRAILIYMEGVKDGRRFMEVAKEVSKKKPIIVIKAGRSERGAKAAASHTGSLAGSDKVYSAAFKQSGVLRAYTIGEAFDWARALSNLPEPQGDNVVIITNGGGIGVMATDAAEEEGLHLYDNLEELKIFANHMPPFGSYKNPVDLTGMADGKSYEGAIRDALAHPEMHSIAVLYCQTAVLDPRELAEIVIREYNESGRKKPLVVAIVGGIEAKEAIDMLNENGIPAYPEPERAIKALSALYKWSKWKAKHKEK,seq_54b6f6c901164cfb,pyruvate +fold5_WT_idx004565,test,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MDRVAKAREIIEKAKAENRPLVEPEAKEILKLYGIPVPEFKVARNEEEAVKFSGEIGYPVVMKIVSPQIIHKSDAGGVKINIKNDEEAREAFRTIMQNARNYKPDADLWGVIIYRMLPLGREVIVGMIRDPQFGPAVMFGLGGIFVEILKDVSFRVAPITKEDALEMIREIKAYPILAGARGEKPVNIEALADIIVKVGELALELPEIKEIDINPIFAYEDSAIAVDARMIL,seq_6180ecdc8274dddb,"n6-(l-1,3-dicarboxypropyl)-l-lysine" +fold5_MD_idx004566,test,N[C@H](Cc1ccccc1)C(=O)O,MRVVVIGAGVIGLSTALCIHERYHSVLQPLDVKVYADRFTPFTTTDVAAGLWQPYTSEPSNPQEANWNQQTFNYLLSHIGSPNAANMGLTPVSGYNLFREAVPDPYWKDMVLGFRKLTPRELDMFPDYRYGWFNTSLILEGRKYLQWLTERLTERGVKFFLRKVESFEEVARGGADVIINCTGVWAGVLQPDPLLQPGRGQIIKVDAPWLKNFIITHDLERGIFNSPYIIPGLQAVTLGGTFQVGNWNEINNIQDHNTIWEGCCRLEPTLKDAKIVGEYTGFRPVRPQVRLEREQLRFGSSNTEVIHNYGHGGYGLTIHWGCALEVAKLFGKVLEERNLLTMPPSHL,seq_e0894cd72da164e7,l-lysine +fold5_MD_idx004568,test,O=C(O)[C@H]1CCCN1,MRVVVIGAGVIGLSTALCIHERYHSVLQPLDVKVYADRFTPFTTTDVAAGLWQPYTSEPSNPQEANWNQQTFNYLLSHIGSPNAANMGLTPVSGYNLFREAVPDPYWKDMVLGFRKLTPRELDMFPDYRYGWFNTSLILEGRKYLQWLTERLTERGVKFFLRKVESFEEVARGGADVIINCTGVWAGVLQPDPLLQPGRGQIIKVDAPWLKNFIITHDLERGIFNSPYIIPGLQAVTLGGTFQVGNWNEINNIQDHNTIWEGCCRLEPTLKDAKIVGEYTGFRPVRPQVRLEREQLRFGSSNTEVIHNYGHGGYGLTIHWGCALEVAKLFGKVLEERNLLTMPPSHL,seq_e0894cd72da164e7,nad+ +fold5_MD_idx004573,test,N[C@H](CC(=O)O)C(=O)O,MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYEQSWGAAEDVAQLVDEAFQRYHGAARESKL,seq_1afda38f7ab534c7,"n,n-dimethylglycine" +fold5_MD_idx004577,test,O=O,MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTSGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL,seq_58c028ba4e9e2b35,"n1,n11-diethylnorspermine" +fold5_WT_idx004589,test,CC(=O)[O-],MERLFYPKVVAVIGASPQEGKVGNTIMKNLRNFSGTVYAVNPKYREILGFPCYPSVLKIPENVDLAIIVVPAKLVPKAVEECGRKDVEGAVVISAGFKEAGIEGAKLERELVEVAERYGVKLVGPNCLGMINTEIAMNATFSRVAPEKGRIAFLSQSGAFILAVLEWSKRNGVGFSKVVSLGNKAMLDESDFLEYLAKDDSTDVILIYMEGVEDGRKFMRVAKSVARRKPVVVMKAGKSQSGAKAASSHTGSLAGSYEAYRAAFRQSGVIEASSVEELFDFALLLLKYRKAGNLAILTNSGGPGVMAADACDQFGVPLANFNFETIRKLKEFLPAESNFYNPVDILGDASAERFSRSLQILSEDENVDIVLTILTPTAQMDFLKAAESVVGKNAVCCFMGGESVDESERILRSSGIPNFFDPVRAVRAISVLGRYSKISAKERVKEDLDVSVEREKAEEIIEKLLESGGRVVGAEGLPVLEAYGIEVAPYGIARNVDEARDIAESIGYPVVLKVVSPDVVHKSDVGGVKLNVGENDLEKAFFEILSNVEGRMPKARIEGVLVQKMVDGGKELIVGMKRDPQFGPMIMFGMGGVYVEVLKDVSFRIAPITRREAHEMVREVKAYRILRGLRGEKPADIDAIADLLLRVSKLSLDHPEVLEMDLNPVKVFESGYAVVDFRMVLGEEV,seq_1461cc2aeb01f2e5,hexacyanoferrate(iii) +fold5_WT_idx004607,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MTEKLSEQLQQLGEQNLEEKADYNMRYYKYLYKKSIEEPDKFWGELAEELITWYEPWKQAFVQEEGLLTKWFVGGKLNASYNAVDRHLNSHRKYKAAIFWESEKGEKKVVTYQDLFYEVNKWANALRELGVKKGDRVTIYMPLTPEGVIAKLAVARLGAIHSVVFAGFGAQALADRIADAGAKVVITADAYYRRGKLVELKKTVDEALNILGDKSPVQKVLVYKRTGTEIPFKEGRDVYFDEVGKYKYIEPVPVEATEPLFILYTSGTTGKPKGIVHSTGGYLVGTAVMLLWSYGLSQENDVLFNTSDIGWIVGHSYITYSPLVMGRSIVIYESAPDYPYPDKWAEMIEKYRATTFGTSATAIRTLMKYGEDYVKQHDLSSLRIIVTNGEPLNYAPWKWGLEVVGGGKVFMSHQWWQTETGGPNIGYIPGVVYLPMKSGPAVGFALPGNKVTVVNEEGKETKPRERGYLVMLPPFPPMMMIGMWNDPDNERLKKTYFSKFPGIYYPGDYAMIDEDGYIWVMGRADETIKVAAHRIGAGEVESIVTSHPAVAEAAAVGIPDPVKGEAVHLFVVLKVGYKPSPQLAREIQEHVRKYMGAIVTPEVHFVDKLPKTRSGKIMRRVIKAVMMGQSAGDITTLEDEASMDEIKKAVEEFKKSLSQ,seq_a407166a001e649e,nadph +fold5_MD_idx004613,test,N[C@H](Cc1ccccc1)C(=O)O,MRVVVIGAGVIGLSTALCIHERYHSVLQPLDVKVYADRFTPFTTTDVAAGLWQPYTSEPSNPQEANWNQQTFNYLLSHIGSPNAANMGLTPVSGYNLFREAVPDPYWKDMVLGFRKLTPRELDMFPDYRYGWFNTSLILEGRKYLQWLTERLTERGVKFFLRKVESFEEVARGGADVIINCTGVWAGVLQPDPLLQPGRGQIIKVDAPWLKNFIITHDLERGIYNSPLIIPGLQAVTLGGTFQVGNWNEINNIQDHNTIWEGCCRLEPTLKDAKIVGEYTGFRPVRPQVRLEREQLRFGSSNTEVIHNYGHGGYGLTIHWGCALEVAKLFGKVLEERNLLTMPPSHL,seq_cdc60231d1c9a54d,menadione +fold5_WT_idx004616,test,N[C@@H](CS)C(=O)O,MQSWSAPAIPVVPGRGPALRLFDSADRQVRPVTPGPTATMYVCGITPYDATHLGHAATYLTFDLVHRLWLDAGHTVQYVQNVTDVDDPLFERAERDGIDWRTLGDRETQLFREDMAALRVLPPHDYVAATDAIAEVVEMVEKLLASGAAYIVEDAEYPDVYFRADATAQFGYESGYDRDTMLTLFAERGGDPDRPGKSDQLDALLWRAERPGEPSWPSPFGRGRPGWHVECSAIALTRIGTGLDIQGGGSDLIFPHHEYSAAHAESVTGERRFARHYVHTGMIGWDGHKMSKSRGNLVLVSQLRAQGVDPSAIRLGLFSGHYREDRFWSNEVLDEANARLARWRSATALPEAPDATDVIARVRQYLADDLDTPKALAALDGWCTDALSYGGHDTESPRLVATTVDALLGVDL,seq_7bcda4d1d5d0db5e,nadh +fold5_MD_idx004618,test,C[C@@H](N)C(=O)O,MRVVVIGAGVIGLSTALCIHERYHSVLQPLDIKVYADRFTPLTTTDVAAGLWQPYLSDPNNPQEADWSQQTFDYLLSHVHSPNAENLGLFLISGYNLFHEAIPDPSWKDTVLGFRKLTPEELDMFPDYGYGWFHTSLILEGKNYLQWLTERLTERGVKFFQRKVESFEEVAREGADVIVNCTGVWAGALQRDPLLQPGRGQIMKVDAPWMKHFILTHDPERGIYNSPYIIPGTQTVTLGGIFQLGNWSELNNIQDHNTIWEGCCRLEPTLKNARIIGERTGFRPVRPQIRLEREQLRTGPSNTEVIHNYGHGGYGLTIHWGCALEAAKLFGRILEEKKLSRMPPSHL,seq_37f6b6bb4dceca94,"5-(aziridin-1-yl)-2,4-dinitrobenzamide" +fold5_WT_idx004619,test,N,MTTSQEVLKRIQDEKIPLIHLKSIDTVGTWQHLTLYQNQIDESSFTDGVPFDGSSIRGWKAINESDMTMVLDPNTAWIDPFMEVPTLSIVCSIKEPRTGEWYNRCPRVIAQKAVDYLVATGIGDTAFFGPEAEFFIFDSARFAQTANEGYYFLDSVEGAWNSGKEGTADKPNLAYKPRFKEGYFPVSPTDSFQDIRTEMLLTMAKLGVPIEKHHHEVATGGQCELGLRFGKLIEAADWLMIYKYVIKNVAKKYGKTVTFMPKPIFGDNGSGMHCHQSIWKDGKPLFAGDQYAGLSEMGLYYIGGLLKHAPALLAITNPSTNSYKRLVPGYEAPVNLAYSQGNRSASIRIPLSGTNPKAKRLEFRCPDATSNPYLAFAAMLCAGIDGIKNKIHPGEPLDKNIYELSPEELAKVPSTPGSLELALEALENDHAFLTDTGVFTEDFIQNWIDYKLANEVKQMQLRPHPYEFSIYYDV,seq_c9ae8f77d8961f0f,nadh +fold5_WT_idx004626,test,N[C@@H](CCC(=O)O)C(=O)O,MSSLADLINLDLSDSTDQIIAEYIWIGGSGLDMRSKARTLPGPVTDPSQLPKWNYDGSSTGQAPGDDSEVIIYPQAIFKDPFRRGNNILVMCDAYTPAGEPIPTNKRHAAAKIFEDPSVVAEETWYGIEQEYTLLQKDIKWPVGWPVGGFPGPQGPYYCGVGADKAFGRDIVDSHYKACLYAGINVSGTNGEVMPGQWEFQVGPTVGIAAADQVWVARYILERITELAGVVLSLDPKPIPGDWNGAGAHTNYSTKSMREDGGYEVIKKAIEKLGLRHKEHIAAYGEGNERRLTGKHETADINTFLWGVANRGASIRVGRDTEQAGKGYFEDRRPASNMDPYTVTSMIAESTILWKP,seq_ab27be53d5bce9b1,nadh +fold5_MD_idx004633,test,NCCc1ccc([N+](=O)[O-])cc1,MSNKCDVVVVGGGISGMAAAKLLHDSGLNVVVLEARDRVGGRTYTLRNQKVKYVDLGGSYVGPTQNRILRLAKELGLETYKVNEVERLIHHVKGKSYPFRGPFPPVWNPITYLDHNNFWRTMDDMGREIPSDAPWKAPLAEEWDNMTMKELLDKLCWTESAKQLATLFVNLCVTAETHEVSALWFLWYVKQCGGTTRIISTTNGGQERKFVGGSGQVSERIMDLLGDRVKLERPVIYIDQTRENVLVETLNHEMYEAKYVISAIPPTLGMKIHFNPPLPMMRNQMITRVPLGSVIKCIVYYKEPFWRKKDYCGTMIIDGEEAPVAYTLDDTKPEGNYAAIMGFILAHKARKLARLTKEERLKKLCELYAKVLGSLEALEPVHYEEKNWCEEQYSGGCYTTYFPPGILTQYGRVLRQPVDRIYFAGTETATHWSGHMEGAVEAGERAAREILHAMGKIPEDEIWQSEPESVDVPAQPITTTFLERHLPSVPGLLRLIGLTTIFSATALGFLAHKRGLLVRV,seq_3d5f893b9ab0dadb,nadh +fold5_WT_idx004634,test,N[C@@H](CCC(=O)O)C(=O)O,MKIQHIIHENQLGLLFQQGSFGLEKESQRVTADGAIVTTPHPAVFGNRRYHPYIQTDFAESQLELITPPTKKLEDTFRWLSVIHEVVQRSLPEEEYIFPLSMPAGLPAEEQIRVAQLDNPEDVAYREYLVKIYGKNKQMVSGIHYNFQLSPDLITRLFRLQNEYQSAVDFQNDLYLKMAKNFLRYQWILLYLLAATPTVESAYFKDGSPLAKGQFVRSLRSSQYGYVNDPEINVSFDSVEKYVESLEHWVSTGKLIAEKEFYSNVRLRGAKKAREFLTTGIQYLEFRLFDLNPFEIYGISLKDAKFIHVFALFMIWMDHTADQEEVELGKARLAEVAFEHPLEKTAYAVEGELVLLELLSMLEQIGAEPELFEIVKEKLTQFTDPSKTVAGRLVRAIEQAGSDQQLGAQLAQQYKAQAFERFYALSAFDNMELSTQALLFDVIQKGIHTEILDENDQFLCLKYGDHIEYVKNGNMTSHDSYISPLIMENKVVTKKVLQKAGFNVPQSVEFTSLEKAVASYALFENRAVVIKPKSTNYGLGITIFQQGVQNREDFAKALEIAFREDKEVMVEDYLVGTEYRFFVLGDETLAVLLRVPANVVGDSVHSVAELVAMKNDHPLRGDGSRTPLKKIALGEIEQLQLKEQGLTIDSIPAKDQLVQLRANSNISTGGDSIDMTDEMHESYKQLAVGITKAMGAAVCGVDLIIPDLKQPATPNLTSWGVIEANFNPMMMMHIFPYAGKSRRLTQNVIKMLFPELE,seq_976f3477ba5c7842,fad +fold5_WT_idx004648,test,N[C@@H](CO)C(=O)O,MNTQQLAKLRSIVPEMRRVRHIHFVGIGGAGMGGIAEVLANEGYQISGSDLAPNPVTQQLMNLGATIYFNHRPENVRDASVVVVSSAISADNPEIVAAHEARIPVIRRAEMLAELMRFRHGIAIAGTHGKTTTTAMVSSIYAEAGLDPTFVNGGLVKAAGVHARLGHGRYLIAEADESDASFLHLQPMVAIVTNIEADHMDTYQGDFENLKQTFINFLHNLPFYGRAVMCVDDPVIRELLPRVGRQTTTYGFSEDADVRVEDYQQIGPQGHFTLLRQDKEPMRVTLNAPGRHNALNAAAAVAVATEEGIDDEAILRALESFQGTGRRFDFLGEFPLEPVNGKSGTAMLVDDYGHHPTEVDATIKAARAGWPDKNLVMLFQPHRFTRTRDLYDDFANVLTQVDTLLMLEVYPAGEAPIPGADSRSLCRTIRGRGKIDPILVPDPARVAEMLAPVLTGNDLILVQGAGNIGKIARSLAEIKLKPQTPEEEQHD,seq_62511400deb8666b,nitroethane +fold5_WT_idx004654,test,O=C[O-],MADYQGKNVVIIGLGLTGLSCVDFFLARGVTPRVMDTRMTPPGLDKLPEAVERHTGSLNDEWLMAADLIVASPGIALAHPSLSAAADAGIEIVGDIELFCREAQAPIVAITGSNGKSTVTTLVGEMAKAAGVNVGVGGNIGLPALMLLDDECELYVLELSSFQLETTSSLQAVAATILNVTEDHMDRYPFGLQQYRAAKLRIYENAKVCVVNADDALTMPIRGADERCVSFGVNMGDYHLNHQQGETWLRVKGEKVLNVKEMKLSGQHNYTNALAALALADAAGLPRASSLKALTTFTGLPHRFEVVLEHNGVRWINDSKATNVGSTEAALNGLHVDGTLHLLLGGDGKSADFSPLARYLNGDNVRLYCFGRDGAQLAALRPEVAEQTETMEQAMRLLAPRVQPGDMVLLSPACASLDQFKNFEQRGNEFARLAKELG,seq_576774cd88606e7d,glutathione amide disulfide +fold5_MD_idx004671,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MTRAEVGLVWAQSTSGVIGRGGDIPWSVPEDLTRFKEVTMGHTVIMGRRTWESLPAKVRPLPGRRNVVVSRRPDFAAEGARVAGSLEAALAYAGSDPAPWVIGGAQIYLLALPHATRCEVTEIEIDLRRDDDDALAPALDDSWVGETGEWLASRSGLRYRFHSYRRDPRSSVRGCSPSRPS,seq_35b2a4f5a1d93c7d,nadh +fold5_MD_idx004672,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MTRAEVGLVWAQSTSGVIGRGGDIPWSVPEELTRFKEVTMGHTVIMGRRTWESLPAKVRPLPGRRNVVVSRRPDFVAEGARVAGSLEAALAYAGSDPAPWVIGGAQIYLLALPHATRCEVTEIEIDLRRDDDDALAPALDDSWVGETGEWLASRSGLRYRFHSYRRDPRSSVRGCSPSRPS,seq_85a9fd4c71818230,dihydrolipoamide +fold5_WT_idx004680,test,N,MIKSALLVLEDGTQFHGRAIGATGSAVGEVVFNTSMTGYQEILTDPSYSRQIVTLTYPHIGNVGTNDADEESSQVHAQGLVIRDLPLIASNFRNTEDLSSYLKRHNIVAIADIDTRKLTRLLREKGAQNGCIIAGDNPDAALALEKARAFPGLNGMDLAKEVTTAEAYSWTQGSWTLTGGLPEAKKEDELPFHVVAYDFGAKRNILRMLVDRGCRLTIVPAQTSAEDVLKMNPDGIFLSNGPGDPAPCDYAITAIQKFLETDIPVFGICLGHQLLALASGAKTVKMKFGHHGGNHPVKDVEKNVVMITAQNHGFAVDEATLPANLRVTHKSLFDGTLQGIHRTDKPAFSFQGHPEASPGPHDAAPLFDHFIELIEQYRKTAK,seq_479d24e88c819f72,2-oxoglutarate +fold5_MD_idx004684,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MNQQKSLTLIVALTTSYGIGRSNSLPWKLKKEISYFSRVTSFVPTFDSFESMNVVLMGRKTWESIPLQNRPLKGRINVVITRNESLDLGNGIHSAKSLDHALELLYRTYGSESSVQINRIFVIGGAQLYKAAMDHPKLDRIMATIIYKDIHCDVFFPLKFRDKEWSSVWKKEKHSDLESWVGTKVPHGKINEDGFDYEFEMWTRDL,seq_b9ccb4a90ae10b58,lipoamide +fold5_WT_idx004686,test,O[C@@H]1CCc2ccccc21,MDIDRLFSVKGMNAVVLGASSGIGKAIAEMFSEMGGKVVLSDIDEEGLKRLSDSLRSRGHEVNHMKCDITDLNQVKKLVNFSLSVYGNVDALYVTPSINVRKSIENYTYEDFEKVINVNLKGNFMVVKEFLSVMKNNKGGGSVVLFSSIRGTVVEPGQSVYAMTKAGIIQLAKVAAAEYGKYNIRVNVIAPGVVDTPLTRQIKSDPEWFKAYTEKTILKRWATPEEIANVALFLAMPASSYITGTVIYVDGGWTAIDGRYDPKV,seq_579c701a1ef848d2,lipoamide +fold5_MD_idx004697,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MRVALLGGTGNLGKGLALRLATLGHEIVVGSRREEKAEAKAAEYRRIAGDASITGMKNEDAAEACDIAVLTIPWEHAIDTARDLKNILREKIVVSPLVPVSRGAKGFTYSSERSAAEIVAEVLESEKVVSALHTAPAARFANLDEKFDWDVPVCGDDDESKKVVMSLISEIDGLRPLDAGPLSNSRLVESLTPLILNIMRFNGMGELGIKFL,seq_d224f37900190da9,thiamine diphosphate +fold5_WT_idx004699,test,CCCCCCO,MKAARLHEYNKPLRIEDVDYPRLEGRFDVIVRIAGAGVCHTDLHLVQGMWHELLQPKLPYTLGHENVGYIEEVAEGVEGLEKGDPVILHPAVTDGTCLACRAGEDMHCENLEFPGLNIDGGFAEFMRTSHRSVIKLPKDISREKLVEMAPLADAGITAYRAVKKAARTLYPGAYVAIVGVGGLGHIAVQLLKVMTPATVIALDVKEEKLKLAERLGADHVVDARRDPVKQVMELTRGRGVNVAMDFVGSQATVDYTPYLLGRMGRLIIVGYGGELRFPTIRVISSEVSFEGSLVGNYVELHELVTLALQGKVRVEVDIHKLDEINDVLERLEKGEVLGRAVLIP,seq_79a3dd77e8cc6fe7,nadph +fold5_MD_idx004709,test,N=c1nc(O)c2c([nH]1)NCC1C[N+](c3ccc(C(O)=N[C@@H](CCC(=O)O)C(=O)O)cc3)=CN21,MAAKIIDGKTIAQQVRSEVAQKVQARIAAGLRAPGLAVVLVGSNPASQIYVASKRKAYEEVGFVSRSYDLPETTSEAELLELIDTLNADNTIDGILVQLPLPAGIDNVKVLERIHPDKDVDGFHPYNVGRLCQRAPRLRPCTPRGIVTLLERYNIDTFGLNAVVIGASNIVGRPMSMELLLAGCTTTVTHRFTKNLRHHVENADLLIVAVGKPGFIPGDWIKEGAIVIDVGINRLENGKVVGDVVFEDAAKRASYITPVPGGVGPMTVATLIENTLQACVEYHDPQDE,seq_f1e6ecf4f8ecdf6c,nadh +fold5_WT_idx004709,test,CC(O)c1ccccc1,MKKVRIFNDLKWIGDDKVTAIGMGTWGIGGYESPDYSKDNESVEVLRHGLELGINLIDTAEFYGAGHSEELVGEAIKEFERDDIFIISKVWPTHFGYEEAKRAARASAKRLGTYIDLYLLHWPGDSWEKIKETLHALEELVDEGLIRYIGVSNFDLELLKRSQEAMKKYEIVANEVKYSLKDRWPETTGLLDYMKREGIALIAYTPLEKGTLARNECLAEIGKKYGKTAAQVALNYLIWEENVIAIPKAGNKAHLEENFGAMGWRLSKEDRENARGCV,seq_1a4f9a2a2c471777,nadh +fold5_MD_idx004711,test,N=c1nc(O)c2c([nH]1)NCC1C[N+](c3ccc(C(O)=N[C@@H](CCC(=O)O)C(=O)O)cc3)=CN21,MAAKIIDGKTIAQQVRSEVAQKVQARIAAGLRAPGLAVVLVGSNPASQIYVASKRKACEEVGFVSRSYDLPETTSEAELLELIDTLNADNTIDGILVQLPLPAGIDNVKVLERIHPDKDVAGFHPYNVGRLCQRAPRLRPCTPRGIVTLLERYNIDTFGLNAVVIGASNIVGRPMSMELLLAGCTTTVTHRFTKNLRHHVENADLLIVAVGKPGFIPGDWIKEGAIVIDVGINRLENGKVVGDVVFEDAAKRASYITPVPGGVGPMTVATLIENTLQACVEYHDPQDE,seq_b58b6210fae335f8,sulfite +fold5_WT_idx004716,test,O=C(c1ccccc1)C(Cl)Cl,MSYQSLKNKVVIVTGAGSGIGRAIAKKFALNDSIVVAVELLEDRLNQIVQELRGMGKEVLGVKADVSKKKDVEEFVRRTFETYSRIDVLCNNAGIMDGVTPVAEVSDELWERVLAVNLYSAFYSSRAVIPIMLKQGKGVIVNTASIAGIRGGFAGAPYTVAKHGLIGLTRSIAAHYGDQGIRAVAVLPGTVKTNIGLGSSKPSELGMRTLTKLMSLSSRLAEPEDIANVIVFLASDEASFVNGDAVVVDGGLTVL,seq_538d0ede805a059f,dithioerythritol +fold5_MD_idx004720,test,NCCCNCCCCNCCCN,MQSCESSGDSADDPLSRGLRRRGQPRVVVIGAGLAGLAAARALLEQGFTDVTVLEASSHIGGRVQSVRLGDTTFELGATWIQGSHGNPIYQLAEANGLLEETTDGERSVGRISLYSKNGVACYLTNRGCRIPKDVVEEFSDLYNEVYNMTQEFFRHGKPVNAESQNSVGVFTREKVRNRIRDDPDDTEATKRLKLAMIQQYLKVESCESSSHSIDEVSLSAFGEWTEIPGAHHIIPSGFMRVVELLAEGIPPHVIQLGKPVRCIHWDQASAHPRGPEIEPRGEGDHNHDTGEGGQSGENPQQGRWDEDEPWPVVVECEDCEVIPADHVIVTVSLGVLKRQYTSFFRPCLPTEKVAAIHRLGIGTTDKIFLEFEEPFWGPECNSLQFVWEDEAESCTLTYPPELWYRKICGFDVLYPPERYGHVLSGWICGEEALVMERCDDEAVAEICTEMLRQFTGNPNIPKPRRILRSAWGSNPYFRGSYSYTQVGSSGADVEKLAKPLPYTESSKTAPMQVLFSGEATHRKYYSTTHGALLSGQREAARLIEMYRDLFQQGP,seq_25eecfb38e4e86ed,reduced glutathione +fold5_WT_idx004724,test,CCC(C)O,MKAAVVEQFKEPLKIKEVEKPTISYGEVLVRIKACGVCHTDLHAAHGDWPVKPKLPLIPGHEGVGIVEEVGPGVTHLKVGDRVGIPWLYSACGHCDYCLSGQETLCEHQKNAGYSVDGGYAEYCRAAADYVVKIPDNLSFEEAAPIFCAGVTTYKALKVTGAKPGEWVAIYGIGGLGHVAVQYAKAMGLNVVAVDIGDEKLELAKELGADLVVNPLKEDAAKFMKEKVGGVHAAVVTAVSKPAFQSAYNSIRRGGACVLVGLPPEEMPIPIFDTVLNGIKIIGSIVGTRKDLQEALQFAAEGKVKTIIEVQPLEKINEVFDRMLKGQINGRVVLTLEDK,seq_edcef035dfe8c5f3,dehydroascorbate +fold5_WT_idx004725,test,CCCCCCCCC(C)=O,MKAARLHEYNKPLRIEDVDYPRLEGRFDVIVRIAGAGVCHTDLHLVQGMWHELLQPKLPYTLGHENVGYIEEVAEGVEGLEKGDPVILHPAVTDGTCLACRAGEDMHCENLEFPGLNIDGGFAEFMRTSHRSVIKLPKDISREKLVEMAPLADAGITAYRAVKKAARTLYPGAYVAIVGVGGLGHIAVQLLKVMTPATVIALDVKEEKLKLAERLGADHVVDARRDPVKQVMELTRGRGVNVAMDFVGSQATVDYTPYLLGRMGRLIIVGYGGELRFPTIRVISSEVSFEGSLVGNYVELHELVTLALQGKVRVEVDIHKLDEINDVLERLEKGEVLGRAVLIP,seq_79a3dd77e8cc6fe7,dehydroascorbate +fold5_WT_idx004727,test,CCOCCO,MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPWQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNNSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP,seq_c710a069269a44b2,dehydroascorbate +fold5_MD_idx004742,test,[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+3],STPAITLENPDIKYPLRLIDKEVVNHDTRRFRFALPSPEHILGLPVGQHIYLSARIDGNLVIRPYTPVSSDDDKGFVDLVIKVYFKDTHPKFPAGGKMSQYLESMKIGDTIEFRGPNGLLVYQGKGKFAIRPDKKSSPVIKTVKSVGMIAGGTGITPMLQVIRAIMKDPDDHTVCHLLFANQTEKDILLRPELEELRNEHSARFKLWYTVDRAPEAWDYSQGFVNEEMIRDHLPPPEEEPLVLMCGPAPMIQYACLPNLERVGHPKERCFAF,seq_4a07a5c9df3c2c59,"(r,s)-stylopine" +fold5_MD_idx004748,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MSKIVVVGANHAGTACIKTMLTNYGDANEIVVFDQNSNISFLGCGMALWIGEQIAGPEGLFYSDKEELESLGAKVYMESPVQSIDYDAKTVTALVDGKNHVETYDKLIFATGSQPILPPIKGAEIKEGSLEFEATLENLQFVKLYQNSADVIAKLENKDIKRVAVVGAGYIGVELAEAFQRKGDEVVLIDVVDTCLAGYYDRDLTDLMAKNMEEHGIQLAFGETVKEVAGNGKVEKIITDKNEYDVDMVILAVGFRPNTTLGNGKIDLFRNGAFLVNKRQETSIPGVYAIGDCATIYDNATRDTNYIALASNAVRTGIVAAHNACGTDLEGIGVQGSNGISIYGLHMVSTGLTLEKAKRLGFDAAVTEYTDNQKPEFIEHGNFPVTIKIVYDKDSRRILGAQMAAREDMSMGIHMFSLAIQEGVTIEKLALTDIFFLPHFNKPYNYITMAALGAKD,seq_633fae1b2f9b77e5,chavicol +fold5_WT_idx004750,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSVARIVFPPLSHVGWGALDQLVPEVKRLGAKHILVITDPMLVKIGLVDQVTSPLRQEGYSVHVYTDVVPEPPLETGEKAVAFARDGKFDLVIGVGGGSALDLAKLAAVLAVHDGSVADYLNLTGTRTLEKKGLPKILIPTTSGTGSEVTNISVLSLETTKDVVTHDYLLADVAIVDPQLTVSVPPRVTAATGIDALTHAVEAYVSVNASPTSDGLAVAAIRLISRSLRKAVANGSDKQARIDMANGSYLAGLAFFNAGVAGVHALAYPLGGQFHIAHGESNAVLLPYVMGYIRQSCTKRMADIFNALGGNSSFLSEVEASYRCVEELERFVADVGIPKTLGGFGIPESALESLTKDAVQQKRLLARSPLPLLEADIRAIYEAAFAGTIVEPHKA,seq_a4307a9e9ac3abfc,chavicol +fold5_MD_idx004751,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MSKIVVVGANHAGTACIKTMLTNYGDANEIVVFDQNSNISFLGCGMALWIGEQIAGPEGLFYSDKEELESLGAKVYMESPVQSIDYDAKTVTALVDGKNHVETYDKLIFATGSQPILPPIKGAEIKEGSLEFEATLENLQFVKLYQNSADVIAKLENKDIKRVAVVGAGYIGVELAEAFQRKGQEVVLIDVVDTCLAGYYDRDLTDLMAKNMEEHGIQLAFGETVKEVAGNGKVEKIITDKNEYDVDMVILAVGFRPNTTLGNGKIDLFRNGAFLVNKRQETSIPGVYAIGDCATIYDNATRDTNYIALASNAVRTGIVAAHNACGTDLEGIGVQGSNGISIYGLHMVSTGLTLEKAKRLGFDAAVTEYTDNQKPEFIEHGNFPVTIKIVYDKDSRRILGAQMAAREDMSMGIHMFSLAIQEGVTIEKLALTDIFFLPHFNKPYNYITMAALGAKD,seq_565d886cb959320a,nadph +fold5_MD_idx004758,test,CC1=CC(=O)c2ccccc2C1=O,MVGRRALIVLAHSERTSFNYAMKEAAAAALKKKGWEVVESDLYAMNFNPIISRKDITGKLKDPANFQYPAESVLAYKEGHLSPDIVAEQKKLEAADLVIFQFPLQWFGVPAILKGWFERVFIGEFAYTYAAMYDKGPFWSKKAVLSITTGGSGSMYSLQGIHGDMNVILWPIQSGILHFCGFQVLEPQLTYSIGHTPADARIQILEGWKKRLENIWDETPLYFAPSSLFDLNFQAGFLMKKEVQDEEKNKKFGLSVGHHLGKSIPTDNQIKARK,seq_5b3ba31a9bf1967e,s-adenosyl-l-methionine +fold5_WT_idx004762,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSVARIVFPPLSHVGWGALDQLVPEVKRLGAKHILVITDPMLVKIGLVDQVTSPLRQEGYSVHVYTDVVPEPPLETGEKAVAFARDGKFDLVIGVGGGSALDLAKLAAVLAVHDGSVADYLNLTGTRTLEKKGLPKILIPTTSGTGSEVTNISVLSLETTKDVVTHDYLLADVAIVDPQLTVSVPPRVTAATGIDALTHAVEAYVSVNASPTSDGLAVAAIRLISRSLRKAVANGSDKQARIDMANGSYLAGLAFFNAGVAGVHALAYPLGGQFHIAHGESNAVLLPYVMGYIRQSCTKRMADIFNALGGNSSFLSEVEASYRCVEELERFVADVGIPKTLGGFGIPESALESLTKDAVQQKRLLARSPLPLLEADIRAIYEAAFAGTIVEPHKA,seq_a4307a9e9ac3abfc,guanidinoacetate +fold5_MD_idx004763,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MIAITGATGQLGHYVIESLMKTVPASQIVAIVRNPAKAQALAAQGITVRQADYGDEAALTSALQGVEKLLLISSSEVGQRAPQHRNVINAAKAAGVKFIAYTSLLHADTSPLGLADEHIETEKMLADSGIVYTLLRNGFYSENYLASAPAALEHGVFIGAAGDGKIASATRADYAAAAARVISEAGHEGKVYELAGDSAWTLTQLAAELTKQSGKQVTYQNLSEADFAAALKSVGLPDGLADMLADSDVGASKGGLFDDSKTLSKLIGHPTTTLAESVSHLFNVNN,seq_a89e19e5b4e02b89,s-adenosyl-l-methionine +fold5_MD_idx004768,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MVKTVAVMVGSLRKDSLNHKLMKVLQKLAEGRLEFHLLHIGDLPHYNDDLWADAPESVLRLKDRIEHSDAVLAITPKYNRSYPGMIKNAIDWATRPYGQNSWKGKPAAVIGTSPGVIGAALAQARLKNDLLHVGTVMMSMPEAYIQWHAEAYAADGSVTDEKTAKFLQGFVDAFVDWIEKHG,seq_02086cecf66ee7a1,s-adenosyl-l-methionine +fold5_MD_idx004770,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MVKTVAVMVGSLRKDSLNHKLMKVLQKLAEGRLEFHLLHIGDLPHYNDDLWADAPESVLRLKDRIEHSDAVLAITPEYNRSYPGMIKNAIDWATRPYGQNSWKGKPAAVIGTSPGVIIAALAQARLKNDLLHVGTVMMSMPEAYIQWHAEAYAADGSVTDEKTAKFLQGFVDAFVDWIEKHG,seq_18f744d7f92c6493,carnosine +fold5_WT_idx004782,test,OCc1ccccc1,MSIIKSYAAKEAGSELELYEYDAGELRPEDVEVQVDYCGICHSDLSMIDNEWGFSQYPLVAGHEVIGRVAALGSAAQEKGVKVGQRVGVGWTARSCGHCDACISGNQINCLEGAVATILNRGGFAEKLRADWQWVIPLPESIDIESAGPLLCGGITVFKPLLMHHITATSRVGVIGIGGLGHIAIKLLHAMGCEVTAFSSNPSKEQEVLAMGADKVVNSRDPDALNALAGQFDLIINTVNVDLDWQPYFEALAYGGHFHTVGAVMKPLPVPAFTLIAGDRSISGSATGTPYELRKLMKFAGRSKVSPTTELFPMSQINEAIQHVRDGKARYRVVLQADF,seq_313a574b7abc1166,cyanidin 3-o-glucoside +fold5_MD_idx004783,test,CN(C)c1ccc(N=Nc2ccccc2C(=O)O)cc1,MSKLLVVKAHPLTKEESRSVRALETFLASYRETNPSDEIEILDVYAPETNMPEIDEELLSAWGALRAGAAFETLSENQQQKVARFNELTDQFLSADKVVIANPMWALNVPTRLKAWVDTINVAGKTFQYTAEGPKPLTSGKKALHIQSNGGFYEGKDFASQYIKAILNFIGVDQVDGLFIEGIDHFPDRAEELLNTAMTKATEYGKTF,seq_2b6d51a59444230e,delphinidin 3-o-glucoside +fold5_WT_idx004783,test,CCCCO,MSTMRAVQVVGYHQNLEMKEVPVPTPTGPFDVVVKIGGAGVCRTDLHILEGQWAEKSQVQLPYTIGHENAGWVDAVGAAVTNVREGDKVIVHPLITCGLCRACRSGDDVHCEANAFPGIDTNGGYAEYLKTSARSVVKIDDTLEPSDVAALADAGLTAYHAAAKAARRLTPRDRCVVIGAGGLGHIGIQVLKALSPAELIVVDRNPEALKLAEAIGADHGVVADGTQVDQVLTLTGGHGAETVIDFVGEGGATSQGVAMLRRAGDYHVVGYGENINVPTIDIISTEINFIGNLVGSYNDLCDLMALAARGAVNLHTQKYALDDFQSAIDDLDAGHVRGRAILTP,seq_58d84c4fed5a9f2f,delphinidin 3-o-glucoside +fold5_MD_idx004785,test,CN(C)c1ccc(N=Nc2ccccc2C(=O)O)cc1,MSKLLVVKAHPLTKEESRSVGALETFLASYRETNPSDEIEILDVYAPETNMPEIDEELLSAWGALRAGAAFETLSENQQQKVARFNELTDQFLSADKVVIANPMWNLNVPTRLKAWVDTINVAGKTFQYTAEGPKPLTSGKKALHIQSNGGFYEGKDFASQYIKAILNFIGVDQVDGLFIEGIDHFPDRAEELLNTAMTKATEYGKTF,seq_cc22855e401eca2f,quercetin +fold5_MD_idx004786,test,CN(C)c1ccc(N=Nc2ccccc2C(=O)O)cc1,MSKLLVVKAHPLTKEESRSVRALETFLASYRETNPSDEIEILDVYAPETNMPEIDEELLSAWGALRAGAAFETLSENQQQKVARFNELTDQFLSADKVVIANPMWNLNVPTRLKAWVDTIAVAGKTFQYTAEGPKPLTSGKKALHIQSNGGFYEGKDFASQYIKAILNFIGVDQVDGLFIEGIDHFPDRAEELLNTAMTKATEYGKTF,seq_2abb4f6e58b143bd,s-adenosyl-l-methionine +fold5_WT_idx004798,test,CCO,MRAIVLERFGIENIKIEDIDDESPGIPVKITMAGLNPVDYSTVNGNIMYGVKPMPHVPGSEAIGIAMADGNYIKRGDRVIIYNRIFDGTCEQCIKGNEHLCLNGGILGVASNGVYREMIKLPEMNLFKIPDSIDDHVAASMGVGALTAYRALKTMNIEAGKTILVYGAGNTGIFTAQLARIFGLETYVVSRKKDLERYNINVLDSVPEDFKADYIINPLGGSIFEESLRHIKTGGKIVTFGILTGREAKIDIGSLYANEIKIYGSTGGTRKDLLELIKIISMNRIYLPVEKTFSLWDLKEAMNYFKNRSTGRILLKA,seq_277a7b4efccb3877,2-heptyl-4-hydroxyquinoline-n-oxide +fold5_WT_idx004799,test,CCOC(=O)C(=O)C(C)C,MSYQSLKNKVVIVTGAGSGIGRAIAKKFALNDSIVVAVELLEDRLNQIVQELRGMGKEVLGVKADVSKKKDVEEFVRRTFETYSRIDVLCNNAGIMDGVTPVAEVSDELWERVLAVNLYSAFYSSRAVIPIMLKQGKGVIVNTASIAGIRGGFAGAPYTVAKHGLIGLTRSIAAHYGDQGIRAVAVLPGTVKTNIGLGSSKPSELGMRTLTKLMSLSSRLAEPEDIANVIVFLASDEASFVNGDAVVVDGGLTVL,seq_538d0ede805a059f,2-heptyl-4-hydroxyquinoline-n-oxide +fold5_WT_idx004801,test,CCOC(=O)C(=O)c1ccccc1,MSYQSLKNKVVIVTGAGSGIGRAIAKKFALNDSIVVAVELLEDRLNQIVQELRGMGKEVLGVKADVSKKKDVEEFVRRTFETYSRIDVLCNNAGIMDGVTPVAEVSDELWERVLAVNLYSAFYSSRAVIPIMLKQGKGVIVNTASIAGIRGGFAGAPYTVAKHGLIGLTRSIAAHYGDQGIRAVAVLPGTVKTNIGLGSSKPSELGMRTLTKLMSLSSRLAEPEDIANVIVFLASDEASFVNGDAVVVDGGLTVL,seq_538d0ede805a059f,s-adenosyl-l-methionine +fold5_WT_idx004802,test,O=Cc1ccco1,MSDEIVTNKSVTYVNNTTPVTITSSELDLRSCYQDDEVVIEVHAAALNPIDFITHQLCNSYIFGKYPKTYSRDYSGVIIKAGKDVDNRWKVGDKVNGMYSHIYGERGTLTHYLILNPAKDVPITHMVEVPKDENDPYDDFVYAAAWPLTFGTAFSTLYDFKKDWTSDSKVLVIGASTSVSYAFVHIAKNYFNIGTVVGICSKNSIERNKKLGYDYLVPYDEGSIVENVKKLKQSVLENDKFDMIFDSVGNHDFFPVIDQFLKPKAKNSFYVTIAGNNKADYKNISWRDFVSLSSILKAINPFKKYNWRFGHPYPPNNFIEVGNEMIKKGTYKPPIDSVYEFDQYKEAIDRLMSNRAKGKVVVKMK,seq_a5b0cdea74e7a41b,s-adenosyl-l-methionine +fold5_MD_idx004802,test,CC[N+](=O)[O-],MVDFKLSPSQLEARRHAQAFANTVLTKASAEYSTQKDQLSRFQATRPFYREAVRHGLIKAQVPIPLGGTMESLVHESIILEELFAVEPATSITIVATALGLMPVILCDSPSLQEKFLKPFISGEGEPLASLMHSEPNGTANWLQKGGPGLQTTARKVGNEWVISGEKLWPSNSGGWDYKGADLACVVCRVSDDPSKPQDPNVDPATQIAVLLVTRETIANNKKDAYQILGEPELAGHITTSGPHTRFTEFHVPHENLLCTPGLKAQGLVETAFAMSAALVGAMAIGTARAAFEEALVFAKSDTRGGSKHIIEHQSVADKLIDCKIRLETSRLLVWKAVTTLEDEALEWKVKLEMAMQTKIYTTDVAVECVIDAMKAVGMKSYAKDMSFPRLLNEVMCFPLFDGGNIGLRRRQMQRVMALEDYEPWAATYGSSKVDKSRL,seq_a0bcd6998323b0b1,s-adenosyl-l-methionine +fold5_WT_idx004804,test,O=C1Nc2ccccc2C1=O,MDIDRLFSVKGMNAVVLGASSGIGKAIAEMFSEMGGKVVLSDIDEEGLKRLSDSLRSRGHEVNHMKCDITDLNQVKKLVNFSLSVYGNVDALYVTPSINVRKSIENYTYEDFEKVINVNLKGNFMVVKEFLSVMKNNKGGGSVVLFSSIRGTVVEPGQSVYAMTKAGIIQLAKVAAAEYGKYNIRVNVIAPGVVDTPLTRQIKSDPEWFKAYTEKTILKRWATPEEIANVALFLAMPASSYITGTVIYVDGGWTAIDGRYDPKV,seq_579c701a1ef848d2,s-adenosyl-l-methionine +fold5_WT_idx004807,test,CC1(C)[C@@H]2CC[C@@]1(C)[C@H](O)C2,MSYQSLKNKVVIVTGAGSGIGRAIAKKFALNDSIVVAVELLEDRLNQIVQELRGMGKEVLGVKADVSKKKDVEEFVRRTFETYSRIDVLCNNAGIMDGVTPVAEVSDELWERVLAVNLYSAFYSSRAVIPIMLKQGKGVIVNTASIAGIRGGFAGAPYTVAKHGLIGLTRSIAAHYGDQGIRAVAVLPGTVKTNIGLGSSKPSELGMRTLTKLMSLSSRLAEPEDIANVIVFLASDEASFVNGDAVVVDGGLTVL,seq_538d0ede805a059f,s-adenosyl-l-methionine +fold5_WT_idx004810,test,COC(=O)C(=O)c1ccccc1Cl,MDIDRLFSVKGMNAVVLGASSGIGKAIAEMFSEMGGKVVLSDIDEEGLKRLSDSLRSRGHEVNHMKCDITDLNQVKKLVNFSLSVYGNVDALYVTPSINVRKSIENYTYEDFEKVINVNLKGNFMVVKEFLSVMKNNKGGGSVVLFSSIRGTVVEPGQSVYAMTKAGIIQLAKVAAAEYGKYNIRVNVIAPGVVDTPLTRQIKSDPEWFKAYTEKTILKRWATPEEIANVALFLAMPASSYITGTVIYVDGGWTAIDGRYDPKV,seq_579c701a1ef848d2,2-mercaptoethanol +fold5_WT_idx004811,test,COC(=O)C(=O)c1ccccc1Cl,MSYQSLKNKVVIVTGAGSGIGRAIAKKFALNDSIVVAVELLEDRLNQIVQELRGMGKEVLGVKADVSKKKDVEEFVRRTFETYSRIDVLCNNAGIMDGVTPVAEVSDELWERVLAVNLYSAFYSSRAVIPIMLKQGKGVIVNTASIAGIRGGFAGAPYTVAKHGLIGLTRSIAAHYGDQGIRAVAVLPGTVKTNIGLGSSKPSELGMRTLTKLMSLSSRLAEPEDIANVIVFLASDEASFVNGDAVVVDGGLTVL,seq_538d0ede805a059f,"5,10-methylenetetrahydrofolate" +fold5_WT_idx004814,test,OC1CCCc2ccccc21,MSYQSLKNKVVIVTGAGSGIGRAIAKKFALNDSIVVAVELLEDRLNQIVQELRGMGKEVLGVKADVSKKKDVEEFVRRTFETYSRIDVLCNNAGIMDGVTPVAEVSDELWERVLAVNLYSAFYSSRAVIPIMLKQGKGVIVNTASIAGIRGGFAGAPYTVAKHGLIGLTRSIAAHYGDQGIRAVAVLPGTVKTNIGLGSSKPSELGMRTLTKLMSLSSRLAEPEDIANVIVFLASDEASFVNGDAVVVDGGLTVL,seq_538d0ede805a059f,"5,10-methylenetetrahydrofolate" +fold5_MD_idx004819,test,N=C(O)CCCCC1CCSS1,MNDSKDAPKSYDFDLIIIGGGSGGLAAAKEAAKFDKKVMVLDFVTPTPLGTRWGLGGTCVNVGCIPKKLMHQAALLGQALKDSRNYGWKLEDTVKHDWEKMTESVQNHIGSLNWGTRVALREKKVVYENAYGKFIGPHKIMATNNKGKEKVYSAERFLIATGERPRYLGIPGDKEYCISSDDLFSLPYCPGKTLVVGASYVALECAGFLAGIGLDVTVMVRSILLRGFDQDMANKIGEHMEEHGIKFIRQFVPTKIEQIEAGTPGRLKVTAKSTNSEETIEDEFNTVLLAVGRDSCTRTIGLETVGVKINEKTGKIPVTDEEQTNVPYIYAIGDILEGKLELTPVAIQAGRLLAQRLYGGSTVKCDYDNVPTTVFTPLEYGCCGLSEEKAVEKFGEENIEVYHSFFWPLEWTVPSRDNNKCYAKVICNLKDNERVVGFHVLGPNAGEVTQGFAAALKCGLTKQQLDSTIGIHPVCAEIFTTLSVTKRSGGDILQSGCUG,seq_7ecb68c0909db847,"5,10-methylenetetrahydrofolate" +fold5_WT_idx004830,test,CC(=O)C(C)=O,MELFLAGRRVLVTGAGKGIGRGTVQALHATGARVVAVSRTQADLDSLVRECPGIEPVCVDLGDWEATERALGSVGPVDLLVNNAAVALLQPFLEVTKEAFDRSFEVNLRAVIQVSQIVARGLIARGVPGAIVNVSSQCSQRAVTNHSVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTSMGQATWSDPHKAKTMLNRIPLGKFAEVEHVVNAILFLLSDRSGMTTGSTLPVEGGFWAC,seq_09a3ef8dc8ddb065,dump +fold5_WT_idx004831,test,CC(=O)C(C)=O,MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAHVVAVSRTQADLDSLVSECPGVETVCVDLADWEATEQALSSVGPVDLLVNNAAVALLQPFLEVTKEAFDMSFNVNLRAVIQVSQIVARGMIARGAPGAIVNVSSQASQRALANHSVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTSMGRTNWSDPHKAKVMLDRIPLGKFAEVENVVDAILFLLSHRSNMTTGSTLPVDGGFLVT,seq_effc248fbabec511,dump +fold5_WT_idx004833,test,OC[C@@H](O)C(O)[C@@H](O)CO,MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAHVVAVSRTQADLDSLVSECPGVETVCVDLADWEATEQALSSVGPVDLLVNNAAVALLQPFLEVTKEAFDMSFNVNLRAVIQVSQIVARGMIARGAPGAIVNVSSQASQRALANHSVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTSMGRTNWSDPHKAKVMLDRIPLGKFAEVENVVDAILFLLSHRSNMTTGSTLPVDGGFLVT,seq_effc248fbabec511,dump +fold5_WT_idx004837,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MIKMSVLHRFYLFFLFTKFFHCYKISYVLKNAKLAPNHAIKNINSLNLLSENKKENYYYCGENKVALVTGAGRGIGREIAKMLAKSVSHVICISRTQKSCDSVVDEIKSFGYESSGYAGDVSKKEEISEVINKILTEHKNVDILVNNAGITRDNLFLRMKNDEWEDVLRTNLNSLFYITQPISKRMINNRYGRIINISSIVGLTGNVGQANYSSSKAGVIGFTKSLAKELASRNITVNAIAPGFISSDMTDKISEQIKKNIISNIPAGRMGTPEEVANLACFLSSDKSGYINGRVFVIDGGLSP,seq_6fc5c8d3c23b255b,dump +fold5_WT_idx004840,test,CC(=O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MTVTDNPADTAGEATAGRPAFVSRSVLVTGGNRGIGLAIARRLAADGHKVAVTHRGSGAPDDLFGVQCDVTDSAAVDRAFKEVEEHQGPVEVLVANAGISKDAFLMRMTEERFEEVINTNLTGAFRCAQRASRTMQRKRFGRIIFIGSVSGMWGIGNQANYAAAKAGLIGMARSISRELAKAGVTANVVAPGYIDTEMTRALDERIQAGALDFIPAKRVGTAEEVAGAVSFLASEDASYIAGAVIPVDGGMGMGH,seq_9094a0217475335e,dump +fold5_MD_idx004841,test,CN(C)CCOP(=O)(O)O,MTLIENLNSDKTFLENNQYTDEGVKVYEFIFGENYISSGGLEATKKILSDIELNENSKVLDIGSGLGGGCMYINEKYGAHTHGIDICSNIVNMANERVSGNNKIIFEANDILTKEFPENNFDLIYSRAAILHLSLENKNKLFQKCYKWLKPTGTLLITDYCATEKENWDDEFKEYVKQRKYTLITVEEYADILTACNFKNVVSKDLSDYWNQLLEVEHKYLHENKEEFLKLFSEKKFISLDDGWSRKIKDSKRKMQRWGYFKATKN,seq_9e03d7677a903db3,dump +fold5_WT_idx004844,test,N[C@@H](CO)C(=O)O,MILVTGSSGQIGTELVPYLAEKYGKKNVIASDIVQRDTGGIKFITLDVSNRDEIDRAVEKYSIDAIFHLAGILSAKGEKDPALAYKVNMNGTYNILEAAKQHRVEKVVIPSTIGVFGPETPKNKVPSITITRPRTMYGVTKIAAELLGQYYYEKFGLDVRSLRYPGIISYKAEPTAGTTDYAVEIFYYAVKREKYKCYLAPNRALPMMYMPDALKALVDLYEADRDKLVLRNGYNVTAYTFTPSELYSKIKERIPEFEIEYKEDFRDKIAATWPESLDSSEASNEWGFSIEYDLDRTIDDMIDHISEKLGIEGKHAL,seq_5640a66214dc68d0,dump +fold5_MD_idx004845,test,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)c(O)c(O)c12,MDFAVMKQVKNTGLLQSEELCQYILRTSVYPREAGFLKELREANESHPDSYMSTSPLAGQLMSFVLKLVNAKKTIEVGVFTGYSLLLTALSIPDDGKITAIDFDREAYEIGLPFIRKAGVEHKINFIESDAMLALDNLLQGQESEGSYDFGFVDADKPNYIKYHERLMKLVKVGGIVAYDATLWGGTVAQPESEVPDFMKENREAVIELNKLLAADPRIEIVHLPLGDGITFCRRLY,seq_e4b84077dfa38a29,dump +fold5_MD_idx004859,test,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MNEKNIKHSQNFITSKHNIDKIMTNIRLNEHDNIFEIGSGKGHFTLELVQRCNFVTAIEIDHKLCKTTENKLVDHDNFQVLNKDILQFKFPKNQSYKIFGNIPYNISTDIIRKIVFDSIADEIYLIVEYGFAKRLLNTKRSLALFLMAEVDISILSMVPREYFHPAPKVNSSLIRLNRKKSRISHKDKQKYNYFVMKWVNKEYKKIFTKNQFNNSLKHAGIDDLNNISFEQFLSLFNSYKLFNK,seq_6a0a9f0d426fcd98,dump +fold5_MD_idx004860,test,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MNEKNIKHSQNFITSKHNIDKIMTNIRLNEHDNIFEIGSGKGHFTLELVQRCNFVTAIEIDHKLCKTTENKLVDHDNFQVLNKDILQFKFPKNQSYKIFGNIPYNISTDIIRKIVFDSIADEIYLIVEYGFAKRLLNTKRSLALFLMAEVDISILSMVPREYAHPKPKVNSSLIRLNRKKSRISHKDKQKYNYFVMKWVNKEYKKIFTKNQFNNSLKHAGIDDLNNISFEQFLSLFNSYKLFNK,seq_814b1ce887528077,"5,10-methylenetetrahydrofolate" +fold5_MD_idx004862,test,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MNEKNIKHSQNFITSKHNIDKIMTNIRLNEHDNIFEIGSGKGHFTLELVQRCNFVTAIEIDHKLCKTTENKLVDHDNFQVLNKDILQFKFPKNQSYKIFGNIPYNISTDIIRKIVFDSIADEIYLIVEYGFAKRLLNTKRSLALFLMAEVDISILSMVPREYFHPKPKVNSSLIRLNRKKSRISHKDKQKYNYFVMKWVNKAYKKIFTKNQFNNSLKHAGIDDLNNISFEQFLSLFNSYKLFNK,seq_0b86991b5b42c734,dump +fold5_MD_idx004866,test,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MNEKNIKHSQNFITSKHNIDKIMTNIRLNEHDNIFEIGSGKGHFTLELVQRCNFVTAIEIDHKLCKTTENKLVDHDNFQVLNKDILQFKFPKNQSYKIFGNIPYNISTDIIRKIVFDSIADEIYLIVEYGFAKALLNTKRSLALFLMAEVDISILSMVPREYFHPKPKVNSSLIRLNRKKSRISHKDKQKYNYFVMKWVNKEYKKIFTKNQFNNSLKHAGIDDLNNISFEQFLSLFNSYKLFNK,seq_48c140390135d055,s-adenosyl-l-methionine +fold5_MD_idx004868,test,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MNEKNIKHSQNFITSKHNIDKIMTNIRLNEHDNIFEIGSGKGHFTLELVQRCNFVTAIEIDHKLCKTTENKLVDHDNFQVLNKDILQFKFPKNQSYKIFGNIPYNISTDIIRKIVFDSIADEIYLIVEYGFAKRLLNTKRSLALFLMAEVDISILSMVPREYFHPKPKVNSSLIRLNRKKSRISHKDKQKYNYFVMKWVAKEYKKIFTKNQFNNSLKHAGIDDLNNISFEQFLSLFNSYKLFNK,seq_b866756e0c520486,imidazole +fold5_MD_idx004869,test,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MNEKNIKHSQNFITSKHNIDKIMTNIRLNEHDNIFEIGSGKGHFTLELVQRCNFVTAIEIDHKLCKTTENKLVDHDNFQVLNKDILQFKFPKNQSYKIFGNIPYNISTDIIRKIVFDSIADEIYLIVEYGFAKRLLNTKRSLALFLMAEVDISILSMVPREYFHPKPKVNSSLIRLNRKKSRISHKDKQKYNYFVMKWVNKEYAKIFTKNQFNNSLKHAGIDDLNNISFEQFLSLFNSYKLFNK,seq_635c503315281445,1-methylpyrazole +fold5_MD_idx004878,test,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MSGADRSPNAGAAPDSAPGQAAVASAYQRFEPRAYLRNNYAPPRGDLCNPNGAGPWKLRCLAQTFATGEVSGRTLIDIGSGPTVYQLLSACSHFEDITMTDFLEVNRQELGRWLQEEPGAFNWSMYSQHACLIEGKGECWQDKERQLRARVKRVLPIDVHQPQPLGAGSPAPLPADALVSAFCLEAVSPDLASFQRALDHITTLLRPGGHLLLIGALEESWYLAGEARLTVVPVSEEEVREALVRSGYKVRDLRTYIMPAHLQTGVDDVKGVFFAWAQKVGL,seq_688d234f6147cc25,nicotinate +fold5_MD_idx004879,test,NCC(O)c1ccccc1,MSGADRSPNAGAAPDSAPGQAAVASAYQRFEPRAYLRNNYAPPRGDLCNPNGVGPWKLRCLAQTFATGEVSGRTLIDIGSGPTVYQLLSACSHFEDITMTDFLEVNRQELGRWLQEEPGAFNWSMYSQHACLIEGKGECWQDKERQLRARVKRVLPIDVHQPQPLGAGSPAPLPADALVSAFCLEAVSPDLASFQRALDHITTLLRPGGHLLLIGALEESWYLAGEARLTVVPVSEEEVREALVRSGYKVRDLRTYIMPAHLQTGVADVKGVFFAWAQKVGL,seq_eb7faf4a1ae1282a,nicotinate +fold5_MD_idx004883,test,NCC(O)c1ccccc1,MSGADRSPNAGAAPDSAPGQAAVASAYQRFEPRAFLRNNYAPPRGDLCNPNGVGPWKLRCLAQTFATGEVSGRTLIDIGSGPTVYQLLSACSHFEDITMTDFLEVNRQELGRWLQEEPGAFNWSMYSQHACLIEGKGECWQDKERQLRARVKRVLPIDVHQPQPLGAGSPAPLPADALVSAFCLEAVSPDLASFQRALDHITTLLRPGGHLLLIGALEESWYLAGEARLTVVPVSEEEVREALVRSGYKVRDLRTYIMPAHLQTGVDDVKGVFFAWAQKVGL,seq_25856d11f9feedff,s-adenosyl-l-methionine +fold5_MD_idx004884,test,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MSGADRSPNAGAAPDSAPGQAAVASAYQRFEPRAYLRNNYAPPRGDLCNPNGVGPWALRCLAQTFATGEVSGRTLIDIGSGPTVYQLLSACSHFEDITMTDFLEVNRQELGRWLQEEPGAFNWSMYSQHACLIEGKGECWQDKERQLRARVKRVLPIDVHQPQPLGAGSPAPLPADALVSAFCLEAVSPDLASFQRALDHITTLLRPGGHLLLIGALEESWYLAGEARLTVVPVSEEEVREALVRSGYKVRDLRTYIMPAHLQTGVDDVKGVFFAWAQKVGL,seq_74850642b08dbec6,s-adenosyl-l-methionine +fold5_WT_idx004891,test,OC1OC[C@@H](O)[C@H](O)[C@H]1O,MGLFAGKGVLVTGGARGIGRAIAQAFAREGALVALCDLRPEGKEVAEAIGGAFFQVDLEDERERVRFVEEAAYALGRVDVLVNNAAIAAPGSALTVRLPEWRRVLEVNLTAPMHLSALAAREMRKVGGGAIVNVASVQGLFAEQENAAYNASKGGLVNLTRSLALDLAPLRIRVNAVAPGAIATEAVLEAIALSPDPERTRRDWEDLHALRRLGKPEEVAEAVLFLASEKASFITGAILPVDGGMTASFMMAGRPV,seq_a25cbf7acc4b4679,5-propylresorcinol +fold5_WT_idx004903,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MGWSCLVTGAGGLLGQRIVRLLVEEKELKEIRALDKAFRPELREEFSKLQNRTKLTVLEGDILDEPFLKRACQDVSVVIHTACIIDVFGVTHRESIMNVNVKGTQLLLEACVQASVPVFIYTSSIEVAGPNSYKEIIQNGHEEEPLENTWPTPYPYSKKLAEKAVLAANGWNLKNGDTLYTCALRPTYIYGEGGPFLSASINEALNNNGILSSVGKFSTVNPVYVGNVAWAHILALRALRDPKKAPSVRGQFYYISDDTPHQSYDNLNYILSKEFGLRLDSRWSLPLTLMYWIGFLLEVVSFLLSPIYSYQPPFNRHTVTLSNSVFTFSYKKAQRDLAYKPLYSWEEAKQKTVEWVGSLVDRHKETLKSKTQ,seq_4f2d0e2e49a1a143,d-serine +fold5_MD_idx004903,test,CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3,MSETELRKRQAQFTRELHGDDIGKKTGLSALMSKNNSAQKEAVQKYLRNWDGRTDKDAEERRLEDYNEATHSYYNVVTDFVEYGWGSSFHFSRFYKGESFAASIARHEHYLAYKAGIQRGDLVLDVGCGVGGPAREIARFTGCNVIGLNNNDYQIAKAKYYAKKYNLSDQMDFVKGDFMKMDFEENTFDKVYAIEATCHAPKLEGVYSEIYKVLKPGGTFAVYEWVMTDKYDENNPEHRKIAYEIELGDGIPKMFHVDVARKALKNCGFEVLVSEDLADNDDEIPWYYPLTGEWKYVQNLANLATFFRTSYLGRQFTTAMVTVMEKLGLAPEGSKEVTAALENAAVGLVAGGKSKLFTPMMLFVARKPENAETPSQTSQEATQ,seq_4e8795d5a1a99e17,d-serine +fold5_WT_idx004908,test,C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,MGWSCLVTGAGGLLGQRIVRLLVEEKELKEIRALDKAFRPELREEFSKLQNRTKLTVLEGDILDEPFLKRACQDVSVVIHTACIIDVFGVTHRESIMNVNVKGTQLLLEACVQASVPVFIYTSSIEVAGPNSYKEIIQNGHEEEPLENTWPTPYPYSKKLAEKAVLAANGWNLKNGDTLYTCALRPTYIYGEGGPFLSASINEALNNNGILSSVGKFSTVNPVYVGNVAWAHILALRALRDPKKAPSVRGQFYYISDDTPHQSYDNLNYILSKEFGLRLDSRWSLPLTLMYWIGFLLEVVSFLLSPIYSYQPPFNRHTVTLSNSVFTFSYKKAQRDLAYKPLYSWEEAKQKTVEWVGSLVDRHKETLKSKTQ,seq_4f2d0e2e49a1a143,d-serine +fold5_MD_idx004909,test,O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1,MPVAGSELPRRPLPPAAQERDAEPRPPHGELQYLGQIQHILRCGVRKDDRTGTGTLSVFGMQARYSLRDEFPLLTTKRVFWKGVLEELLWFIKGSTNAKELSSKGVKIWDANGSRDFLDSLGFSTREEGDLGPVYGFQWRHFGAEYRDMESDYSGQGVDQLQRVIDTIKTNPDDRRIIMCAWNPRDLPLMKLPPCHALCQFYVVNSELSCQLYQRSGDMGLGVPFNIASYALLTYMIAHITGLKPGDFIHTLGDAHIYLNHIEPLKIQLQREPRPFPKLRILRKVEKIDDFKAEDFQIEGYNPHPTIKMEMAV,seq_ec5ca1afb796bc5c,"5,6,7,8-tetrahydrofolate" +fold5_MD_idx004912,test,O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1,MPVAGSELPRRPLPPAAQERDAEPRPPHGELQYLGQIQHILRCGVRKDDRTGTGTLSVFGMQARYSLRDEFPLLTTKRVFWKGVLEELLWFIKGSTNAKELSSKGVKIWDANGSRDFLDSLGFSTREEGDLGPVYGFQWRHFGAEYRDMESDYSGQGVDQLQRVIDTIKTNPDDRRIIMCAWNPRDLPLMALPPCHAPCQFYVVNSELSCQLYQRSGDMGLGVPFNIASYALLTYMIAHITGLKPGDFIHTLGDAHIYLNHIEPLKIQLQREPRPFPKLRILRKVEKIDDFKAEDFQIEGYNPHPTIKMEMAV,seq_355038d90429b820,"5,6,7,8-tetrahydrofolate" +fold5_WT_idx004913,test,OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO,MSYQQKFRLDGERAVVTGGGRAIGLCCTEALAEAGAAVVVIERSEADAEQALALRNRGYDVEVRVGDVTDAARMDAIATELADGGRPATILVNNAGIGQSGIPAQDLTDADWLRMMDVNLNGVFWCSRAFGRSMISMKRGAIVNLGSMSGTICNRPQPQTAYNVSKAAVHHLTRSLAAEWAHHGIRVNAVAPTYIETPMVVAVEANRERIPLWLADTPMARMGTPEEVASAVLFLASGAASLMTGAIVNVDAGFTCW,seq_63b12378f55bf7c7,"5,6,7,8-tetrahydrofolate" +fold5_WT_idx004918,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MRIYVLGAGSIGSLFGALLARAGNDVTLIGRREQVDAINKNGLHVFGAEEFTVKPKATIYAPEEPPDLLILAVKSYSTKTALECARQCIGRNTWVLSIQNGLGNEELALKYTPNVMGGVTTNGAMLVEWGKVLWAGKGITVIGRYPTGRDDFVDEVASVFNEAGIDTSVTENAIGWKWAKAIVNSVINGLGTVLEVKNGHLKDDPHLEGISVDIAREGCMVAQQLGIEFEIHPLELLWDTIERTRENYNSTLQDIWRGRETEVDYIHGKIVEYARSVGMEAPRNELLWVLVKAKERINRGKTRNISEGC,seq_81d5a03a30234d81,carbamoyl phosphate +fold5_WT_idx004923,test,OC1OC[C@@H](O)[C@H](O)[C@H]1O,MSSAIYPSLKGKRVVITGGGSGIGAGLTAGFARQGAEVIFLDIADEDSRALEAELAGSPIPPVYKRCDLMNLEAIKAVFAEIGDVDVLVNNAGNDDRHKLADVTGAYWDERINVNLRHMLFCTQAVAPGMKKRGGGAVINFGSISWHLGLEDLVLYETAKAGIEGMTRALARELGPDDIRVTCVVPGNVKTKRQEKWYTPEGEAQIVAAQCLKGRIVPENVAALVLFLASDDASLCTGHEYWIDAGWR,seq_6cd3c0a3754a357e,carbamoyl phosphate +fold5_WT_idx004925,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSSAIYPSLKGKRVVITGGGSGIGAGLTAGFARQGAEVIFLDIADEDSRALEAELAGSPIPPVYKRCDLMNLEAIKAVFAEIGDVDVLVNNAGNDDRHKLADVTGAYWDERINVNLRHMLFCTQAVAPGMKKRGGGAVINFGSISWHLGLEDLVLYETAKAGIEGMTRALARELGPDDIRVTCVVPGNVKTKRQEKWYTPEGEAQIVAAQCLKGRIVPENVAALVLFLASDDASLCTGHEYWIDAGWR,seq_6cd3c0a3754a357e,carbamoyl phosphate +fold5_WT_idx004929,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MGIFDGKTAIITGGGKARSIGYGIAVAYAKEGANLALTGRNEQKLLDAKEELERLYGIKVLPLQADVTPDEKSEEVVKETVQKVVDTFGRIDVLINNAQASASGIPLSMHMKDHFDLGIYSGLYAVFYYMRACYPYLKETQGSVINFASGAGLFGNAGQSSYAAAKEGIRGISRVAATEWGKDNINVNVVCPLAMTAQLENFKEAYPEAYEKNLKAVPMGRFGDPEKDIGRVCVHLGSPDLKYMSGETLTLEGGMGQRP,seq_cae0bad4a4716f33,carbamoyl phosphate +fold5_WT_idx004931,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MGIFDGKTAIITGGGKARSIGYGIAVAYAKEGANLALTGRNEQKLLDAKEELERLYGIKVLPLQADVTPDEKSEEVVKETVQKVVDTFGRIDVLINNAQASASGIPLSMHMKDHFDLGIYSGLYAVFYYMRACYPYLKETQGSVINFASGAGLFGNAGQSSYAAAKEGIRGISRVAATEWGKDNINVNVVCPLAMTAQLENFKEAYPEAYEKNLKAVPMGRFGDPEKDIGRVCVHLGSPDLKYMSGETLTLEGGMGQRP,seq_cae0bad4a4716f33,carbamoyl phosphate +fold5_MD_idx004931,test,CC(O)=NCCc1c[nH]c2ccc(O)cc12,MGSTAETQLTPVQVTDDEAALFAMQLASASVLPMALKSALELDLLEIMAKNGSPMSPTEIASKLPTKNPEAPVMLDRILRLLTSYSVLTCSNRKLSGDGVERIYGLGPVCKYLTKNEDGVSIAALCLMNQDKVLMESWYHLKDAILDGGIPFNKAYGMSAFEYHGTDPRFNKVFNNGMSNHSTITMKKILETYKGFEGLTSLVDVGGGIGATLKMIVSKYPNLKGINFDLPHVIEDAPSHPGIEHVGGDMFVSVPKGDAIFMKWICHDWSDEHCVKFLKNCYESLPEDGKVILAEFILPETPDSSLSTKQVVHVDCIMLAHNPGGKERTEKEFEALAKASGFKGIKVVCDAFGVNLIELLKKL,seq_3c29cd2b4ea39cec,carbamoyl phosphate +fold5_MD_idx004934,test,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MSSSCIEEVSVPDDNWYRIANELLSRAGIAINGSAPADIRVKNPDFFKRVLQEGSLGLGESYMDGWWECDRLDMFFSKVLRAGLENQLPHHFKDTLRIAGARLFNLQSKKRAWIVGKEHYDLGNDLFSRMLDPFMQYSCAYWKDADNLESAQQAKLKMICEKLQLKPGMRVLDIGCGWGGLAHYMASNYDVSVVGVTISAEQQKMAQERCEGLDVTILLQDYRDLNDQFDRIVSVGMFEHVGPKNYDTYFAVVDRNLKPEGIFLLHTIGSKKTDLNVDPWINKYIFPNGCLPSVRQIAQSSEPHFVMEDWHNFGADYDTTLMAWYERFLAAWPEIADNYSERFKRMFTYYLNASAGAFRARDIQLWQVVFSRGVENGLRVAR,seq_a6e96b32fccb579c,carbamoyl phosphate +fold5_MD_idx004935,test,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MSSSCIEEVSVPDDNWYRIANELLSRAGIAINGSAPADIRVKNPDFFKRVLQEGSLGLGESYMDGWWECDRLDMFFSKVLRAGLENQLPHHFKDTLRIAGARLFNLQSKKRAWIVGKEHYDLGNDLFSRMLDPFMQYSCAYWKDADNLESAQQAKLKMICEKLQLKPGMRVLDIGSGWGGLAHYMASNYDVSVVGVTISAEQQKMAQERCEGLDVTILLQDYRDLNDQFDRIVSVGMFEHVGPKNYDTYFAVVDRNLKPEGIFLLHTIGSKKTDLNVDPWINKYIFPNGCLPSVRQIAQSSEPHFVMEDWHNFGADYDTTLMAWYERFLAAWPEIADNYSERFKRMFTYYLNACAGAFRARDIQLWQVVFSRGVENGLRVAR,seq_ae3709e941623fa0,l-ornithine +fold5_MD_idx004939,test,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MASSMRSLFSDHGKYVESFRRFLNHSTEHQCMQEFMDKKLPGIIGRIGDTKSEIKILSIGGGAGEIDLQILSKVQAQYPGVCINNEVVEPSAEQIAKYKELVAKTSNLENVKFAWHKETSSEYQSRMLEKKELQKWDFIHMIQMLYYVKDIPATLKFFHSLLGTNAKMLIIVVSGSSGWDKLWKKYGSRFPQDDLCQYITSDDLTQMVDNLGLKYECYDLLSTMDISDCFIDGNENGDLLWDFLTETCNFNATAPPDLRAELGKDLQEPEFSAKKEGKVLFNNTLSFIVIEA,seq_72ae012e4d4d69d2,l-ornithine +fold5_MD_idx004948,test,NC(C(=O)O)C(O)c1ccccc1,MSNQTFESVASSSLTQSLASLDPEVAQRIDAELARQQRGLEVIASENHTAQAIMQAQGSVLTNKYAEGYPGRRYYGGCEEVDVIETLAIERLKELFGAKFANVQPHSGAQANASVYHALVRPGDTVLGLNLNHGGHLTHGMKLNFSGRLFNIVPYGVDEETYQVDMDEVERLAVEHQPKMIVAGWSAYPRQLDFKRFREIADKVGAYLFVDMAHFAGLVAAGLHPSPVPHAHVVTSTTHKTLAGPRGGLILSNDAEIAKKLNSAVFPGQQGGPLEHVIAGKAVAFKIAGSPEFKERQERTLAGSKILAERLTREDVVAKGISVLTGGTDVHLVLVDLRDSELDGQQAEDLLAQVEITVNRNSVPFDPRPPMVTSGLRIGTPALATRGFSEAAFAEVAEIIAQALIAGADGNTAALPELKERVLALAEAHPLYPDLPKVSE,seq_50bfa12f68f6a4b6,l-ornithine +fold5_MD_idx004970,test,O=C[C@H](O)COP(=O)(O)O,MNELPGTSDTPLLDQIHGPKDLKRLSREQLPALTEELRGEIVRVCSRGGLHLASSLGAVDIITALHYVLDSPRDRILFDVGHQAYAHKILTGRRDQMADIKKEGGISGFTKVSESEHDAITVGHASTSLANALGMALARDAQGKDFHVAAVIGDGSLTGGMALAALNTIGDMGRKMLIVLNDNEMSISENVGAMNKFMRGLQVQKWFQEGEGAGKKAVEAVSKPLADFMSRAKNSTRHFFDPASVNPFAAMGVRYVGPVDGHNVQELVWLLERLVDLDGPTILHIVTTKGKGLSYAEADPIYWHGPAKFDPATGEYVPSSAYSWSAAFGEAVTEWAKTDPRTFVVTPAMREGSGLVEFSRVHPHRYLDVGIAEEVAVTTAAGMALQGMRPVVAIYSTFLQRAYDQVLHDVAIEHLNVTFCIDKAGIVGADGATHNGVFDLSFLRSIPGVRIGLPKDAAELRGMLKYAQTHDGPFAIRYPRGNTAQVPAGTWPDLKWGEWERLKGGDDVVILAGGKALDYALKAAEDLPGVGVVNARFVKPLDEEMLREVGGRARALITVEDNTVVGGFGGAVLEALNSMNLHPTVRVLGIPDEFQEHATAESVHARAGIDAPAIRTVLAELGVDVPIEV,seq_ce5f5f58e3d38c26,pyruvate +fold5_MD_idx004971,test,CC(=O)C(=O)[O-],MNELPGTSDTPLLDQIHGPKDLKRLSREQLPALTEELRGEIVRVCSRGGLHLASSLGAVDIITALHYVLDSPRDRILFDVGHQAYAHKILTGRRDQMADIKKEGGISGFTKVSESEHDAITVGHASTSLANALGMALARDAQGKDFHVAAVIGDGSLTGGMALAALNTIGDMGRKMLIVLADNEMSISENVGAMNKFMRGLQVQKWFQEGEGAGKKAVEAVSKPLADFMSRAKNSTRHFFDPASVNPFAAMGVRYVGPVDGHNVQELVWLLERLVDLDGPTILHIVTTKGKGLSYAEADPIYWHGPAKFDPATGEYVPSSAYSWSAAFGEAVTEWAKTDPRTFVVTPAMREGSGLVEFSRVHPHRYLDVGIAEEVAVTTAAGMALQGMRPVVAIYSTFLQRAYDQVLHDVAIEHLNVTFCIDRAGIVGADGATHNGVFDLSFLRSIPGVRIGLPKDAAELRGMLKYAQTHDGPFAIRYPRGNTAQVPAGTWPDLKWGEWERLKGGDDVVILAGGKALDYALKAAEDLPGVGVVNARFVKPLDEEMLREVGGRARALITVEDNTVVGGFGGAVLEALNSMNLHPTVRVLGIPDEFQEHATAESVHARAGIDAPAIRTVLAELGVDVPIEV,seq_519f7bc89be1eb29,thiamine diphosphate +fold5_WT_idx004976,test,CCOC(=O)C(=O)CCc1ccccc1,MLYKELGRTGEEIPALGLGTWGIGGFETPDYSRDEEMVELLKTAIKMGYTHIDTAEYYGGGHTEELIGKAIKDFRREDLFIVSKVWPTHLRRDDLLRSLENTLKRLDTDYVDLYLIHWPNPEIPLEETLSAMAEGVRQGLIRYIGVSNFDRRLLEEAISKSQEPIVCDQVKYNIEDRDPERDGLLEFCQKNGVTLVAYSPLRRTLLSEKTKRTLEEIAKNHGATIYQIMLAWLLAKPNVVAIPKAGRVEHLRENLKATEIKLSEEEMKLLDSLG,seq_5006d969a864fe13,d-glucosamine 1-phosphate +fold5_WT_idx004981,test,O=C1Nc2ccccc2C1=O,MGELRVRSVLVTGANRGIGLGFVQHLLALSNPPEWVFATCRDPKGQRAQELQKLASKHPNLVIVPLEVTDPASIKAAAASVGERLKGSGLNLLINNAGIARANTIDNETLKDMSEVYTTNTIAPLLLSQAFLPMLKKAAQENPGSGLSCSKAAIINISSTAGSIQDLYLWQYGQALSYRCSKAALNMLTRCQSMGYREHGIFCVALHPGWVKTDMGGTLEDKSRVTVDESVGGMLKVLSNLSEKDSGAFLNWEGKVMAW,seq_4166ee197418a66a,d-glucosamine 1-phosphate +fold5_WT_idx004984,test,CC1=CC(=O)c2ccccc2C1=O,MSSNTRVALVTGANKGIGFAIVRDLCRQFAGDVVLTARDVARGQAAVKQLQAEGLSPRFHQLDIIDLQSIRALCDFLRKEYGGLDVLVNNAAIAFQLDNPTPFHIQAELTMKTNFMGTRNVCTELLPLIKPQGRVVNVSSTEGVRALNECSPELQQKFKSETITEEELVGLMNKFVEDTKNGVHRKEGWSDSTYGVTKIGVSVLSRIYARKLREQRAGDKILLNACCPGWVRTDMGGPKAPKSPEVGAETPVYLALLPSDAEGPHGQFVTDKKVVEWGVPPESYPWVNA,seq_cc8d5e34c03da5c7,d-glucosamine 1-phosphate +fold5_WT_idx004985,test,CC(=O)C=O,MSYTVITGANGFIAQHIIKILLSNGHKVIGTVRTQEKADTIANLFDNENLILEIVPDLNAVEAFDPLFKKYNTQIKYVLHTASPVDSTLTDLQNDFINTAITGTLSVFNAIKKYAADSVESVVYTSSSVAGANFKTFLDPTAVINEESWNPDDREDVVDILSAYSVSKKLAEKAAWNFKEENKDVIKFRLSTVNPFFVTGPQAFDETAKGKLNTTASYFEQILASKPDGNLAPFIGSPAVDVRDLAKAHYLALTEPRFDGQRIFLDGENYTTQQWYDVIHEKFPELNGKIAKGQPGTNKFQEGSMAKMDFSKSKKLLGFDQIPLKQTITDGMRQLLRVRGIPQN,seq_c05a10e26c55edc5,d-glucosamine 1-phosphate +fold5_WT_idx004989,test,CC1=CC(=O)C=CC1=O,METTYALVTGGSRGIGRATVLRFAREGWSVVIAYKSRADLAEKTAEEARRLGSPEAYTVRVDVGDPDSVTEMSSRVGELIPHLNVLVNAAGVLQLGGIEETSISEWEETLRVNLTGVYLVTKLLLPLLRKAKWASIVNVASIAGETGNVVAGVAYSASKAGVIGLTKRLAVQLAGYGIRVNAVAPSFVETDMTRSFLDTPEKRERIASLHPLKIILKPEDVAEAILFLADPRRSRGITGHVLSINAGRRT,seq_cb19956302595dc0,acetyl-coa +fold5_MD_idx004998,test,N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1O,MDKRFAVVLAAGQGTRMKSKLYKVLHPVCGKPMVEHVVDEALKLSLSKLVTIVGHGAEEVKKQLGDKSEYRVQAKQLGTAHAVKQAQPFLADEKGVTIVICGDTPLLTAETMEQMLKEHTQREAKRTILTAVAEDPTGYGRIIRSENGAVQKIVEHKDASEEERLVTEINTGTYCFDNEALFRAIDQVSNDNAQGEYYLPDVIEILKNEGETVAAYQTGNFQETLGVNDRVALSQAEQFMKERINKRHMQNGVTLIDPMNTYISPDAVIGSDTVIYPGTVIKGEVQIGEDTIIGPHTEIMNSAIGSRTVIKQSVVNHSKVGNDVNIGPFAHIRPDSVIGNEVKIGNFVEIKKTQFGDRSKASHLSYVGDAEVGTDVNLGCGSITVNYDGKNKYLTKIEDGAFIGSNSNLVAPVTVGEGAYVAAGSTVTEDVPGKALAIARARQVNKDDYVKNIHKK,seq_cc1dbbd0eab01720,acetyl-coa +fold5_WT_idx004999,test,O=C[C@H](O)[C@H]1OC(=O)[C@@H](O)[C@H]1O,MAPPSVLMVGTGEYTTGFVGGGASGSDKKVGVVGLSLFDLRRRGKVGDLSMVGVSGKKFPGIRDHLHRNISQVYNNLDTSFASFPADDQTDPDAYKTAIDALPKGSAITIFTPDSTHYPIALYAIERGIHVLITKPATQRLGDHLALVEAARKHGVFVFVEHHKRFDPAYSDARAKAKTLGDFNYFYSYMSQPKSQLETFKAWAGRDSDISYYLNSHHIDVCESMVPEYKPVRVTATASQGTAAALGCVPETEDTITLLVEWRRRDNPAKIATGVYTASWTAPQNAGVHSNQYFHYMAANGEIRVNQAKRGYEVTGDEQGLIHFNPFYMRYAPDEEGNFSGQTGYGYISFEKFIDAVTAVNEGRVTLDQLDARPLPTLRNTIATTAILDAGRKSLDERRPVEIVSEGDKWELK,seq_3f5f8c88ad2a476e,malonyl-coa +fold5_MD_idx005003,test,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MDKRFAVVLAAGQGTRMKSKLYKVLHPVCGKPMVEHVVDEALKLSLSKLVTIVGHGAEEVKKQLGDKSEYRVQAKQLGTAHAVKQAQPFLADEKGVTIVICGDTPLLTAETMEQMLKEHTQREAKRTILTAVAEDPTGYGRIIRSENGAVQKIVEHKDASEEERLVTEINTGTYCFDNEALFRAIDQVSNDNAQGEYYLPDVIEILKNEGETVAAYQTGNFQETLGVNDRVALSQAEQFMKERINKRHMQNGVTLIDPMNTYISPDAVIGSDTVIYPGTVIKGEVQIGEDTIIGPHTEIMNSAIGSRTVIKQSVVNHSKVGNDVNIGPFAHIRPDSVIGNEVKIGNFVEIKKTQFGDRSKASHLSYVGDAEVGTDVNLGCGSITVNYDGKNKYLTKIEDGAFIGSNSNLVAPVTVGEGAYVAAGSTVTEDVPGKALAIARARQVNKDDYVKNIHKK,seq_cc1dbbd0eab01720,cinnamoyl-coa +fold5_WT_idx005003,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MQNFTFRNPTKLIFGRGQIEQLKEEVPKYGKKVLLVYGGGSIKRNGLYDEVMSLLTDIGAEVVELPGVEPNPRLSTVKKGVDICRREGIEFLLAVGGGSVIDCTKAIAAGAKFDGDPWEFITKKATVTEALPFGTVLTLAATGSEMNAGSVITNWETKEKYGWGSPVTFPQFSILDPTYTMTVPKDHTVYGIVDMMSHVFEQYFHHTPNTPLQDRMCEAVLKTVIEAAPKLVDDLENYELRETIMYSGTIALNGFLQMGVRGDWATHDIEHAVSAVYDIPHAGGLAILFPNWMKHVLDENVSRFAQLAVRVFDVDPTGKTERDVALEGIERLRAFWSSLGAPSRLADYGIGEENLELMADKAMAFGEFGRFKTLNRDDVLAILRASL,seq_9cd68bb7490e2e79,cinnamoyl-coa +fold5_WT_idx005005,test,COc1cc(/C=C/CO)ccc1O,MAQEVRGVIAPGKDEPVRMETILVPDPGPGEAVVQVQACGVCHTDLHYKQGGISDDFPFLLGHEAAGVVESVGDGVTDVAPGDFVILNWRAVCGQCRACLRGRPWYCFDTHNAEQKMTLASTGQELSPALGIGAFAEKTLVAAGQCTKVDPAVSAQVAGLLGCGVMAGIGAAINTGNVGRGDTVAVIGCGGVGDAAIAGANLAGAAKIIAVDIDDRKLETARGMGATHTVNSRTNDPVEAIRELTGGFGADVVIEAVGRPETYKQAFYARDLAGTVVLVGVPTPEMKLELPLLDVFGRGGALKSSWYGDCLPSRDFPMLIDLHLQGRLDLEAFVTETIELTDVEKAFERMHHGDVLRSVVVL,seq_a15dff7a8aa11600,cyanidin 3-o-(6-o-p-coumaroyl)glucoside-5-o-glucoside +fold5_WT_idx005007,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MGSVEGERTTVGWAARDPSGTLSPYTFNLRNTGPDDVYIKVHYCGICHSDLHQIKNDLGMSNYPMVPGHEVVGEVIEVGSNVTKFKVGEVVGAGLIVGSCRNCRACKSDIEQYCAKKIWNCNDVYTDGKPTQGGFAETMVVNQNFVVKIPEGMSPEQVAPLLCAGVTVYSPLSHFGLKESGLRGGILGLGGVGHMGVKIAKAMGHNVTVISSSEKKKQEALEHLGADDYVVSSDETQMQKIADSLDYIIDTVPVGHPLEPYLSLLKVDGKLILMGVINTPLQFVSPMVMLGRKTITGSFIGSIKETEEMLGFWKEKGLSSMIEVVKMDYINKAFERLEKNDVRYRFVVDVAGSKLDQ,seq_f23533f5d34e1e89,benzoyl-coa +fold5_WT_idx005013,test,O=C/C=C/c1ccccc1,MEVTPNHTQTVSGWAAMDESGKIVPFVFKRRENGVDDVTIKVKYCGMCHTDLHFIHNDWGITMYPVVPGHEITGVVTKVGTNVAGFKVGDRVGVGCIAASCLDCEHCRRSEENYCDKVALTYNGIFWDGSITYGGYSGMLVAHKRFVVRIPDTLPLDAAAPLLCAGITVYSPMKQHGMLQADAAGRRLGVVGLGGLGHVAVKFGKAFGLHVTVISTSPAKEREARENLKADNFVVSTDQKQMQAMTRSLDYIIDTVAATHSLGPILELLKVNGKLVLVGAPEKPVELPSFPLIFGKRTVSGSMTGGMKETQEMMDICGEHNITCDIEIVSTDRINDALARLARNDVRYRFVINVGGDSKL,seq_df8b6310a49bd216,benzyl alcohol +fold5_MD_idx005015,test,CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](N=C(O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C,MAGSTEFVVRSLERVMVAPSQPSPKAFLQLSTLDNLPRVRENIFNTLLVYNASDRVSVDPAKVIRQALSKVLVYYSPFAGRLRKKENGDLEVECTGEGALFVEAMADTDLSVLGDLDDYSPSLEQLLFCLPPDTDIEDIHPLVVQVTRFTCGGFVVGVSFCHGICDGLGAGQFLIAMGEMARGEIKPSSEPIWKRELLKPEDPLYRFQYYHFQLICPPSTFGKIVQGSLVITSETINCIKQCLREESKEFCSAFEVVSALAWIARTRALQIPHSENVKLIFAMDMRKLFNPPLSKGYYGNFVGTVCAMDNVKDLLSGSLLRVVRIIKKAKVSLNEHFTSTIVTPRSGSDESINYENIVGFGDRRRLGFDEVDFGWGHADNVSLVQHGLKDVSVVQSYFLFIRPPKNNPDGIKILSFMPPSIVKSFKFEMETMTNKYVTKP,seq_a62e7356420623f1,cinnamoyl-coa +fold5_MD_idx005016,test,CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](N=C(O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C,MAGSTEFVVRSLERVMVAPSQPSPKAFLQLSTLDNLPGVRENIFNTLLVYNASDRVSVDPAKVIRQALSKVLVYYSPFAGRLRKKENGDLEVECTGEGALFVEAMADTDLSVLGDLDDYSPSLEQLLFCLPPDTDIEDIHPLVVQVTRFTCGGFVVGVSFCHGICDGLGAGQFLIAMGEMARGEIKPSSEPIWKRELLKPEDPLYRFQYYHFQLICPPSTFGKIVQGSLVITSETINCIKQCLREESKEFCSAFEVVSALAWIARTRALQIPHSENVKLIFAMDMRKLFNPPLSKGYYGNVVGTVCAMDNVKDLLSGSLLRVVRIIKKAKVSLNEHFTSTIVTPRSGSDESINYENIVGFGDRRRLGFDEVDFGWGHADNVSLVQHGLKDVSVVQSYFLFIRPPKNNPDGIKILSFMPPSIVKSFKFEMETMTNKYVTKP,seq_10340b30008f3392,cinnamoyl-coa +fold5_WT_idx005025,test,COc1cc(/C=C/C=O)ccc1O,MATKTVCVTGSSGYIASWLVKFLLQRGYTVKATVRDPSDPKKTDHLHSLSGAKERLHLFKANLLEEGAFDAVVDGCEGVFHTASPFYHGVKDPQAELIDPALKGTLNVLGSVAKTPSIRRVVLTSSVAAVAFNGKPRTPEVVVDETWGSDPDFCRESQLWYVLSKTLAEDAAWKFVKEKAIDMVTINPAMVIGGLLQPILNTSCAAVLQLINGAETYPNATLGWVNVKDVALAHILAFENPSANGRYLMVEAVAHYSELVKILREHYPTMKLPEKCVDDKPFPPKYQVNIERAKQLGVEFTPLAESIKETVESLKEKKFYSDA,seq_f6fcf4b5375e8a1b,malonyl-coa +fold5_WT_idx005034,test,O=C/C=C/c1ccc(O)cc1,MGSVEGERTTVGWAARDPSGTLSPYTFNLRNTGPDDVYIKVHYCGICHSDLHQIKNDLGMSNYPMVPGHEVVGEVIEVGSNVTKFKVGEVVGAGLIVGSCRNCRACKSDIEQYCAKKIWNCNDVYTDGKPTQGGFAETMVVNQNFVVKIPEGMSPEQVAPLLCAGVTVYSPLSHFGLKESGLRGGILGLGGVGHMGVKIAKAMGHNVTVISSSEKKKQEALEHLGADDYVVSSDETQMQKIADSLDYIIDTVPVGHPLEPYLSLLKVDGKLILMGVINTPLQFVSPMVMLGRKTITGSFIGSIKETEEMLGFWKEKGLSSMIEVVKMDYINKAFERLEKNDVRYRFVVDVAGSKLDQ,seq_f23533f5d34e1e89,acetyl-coa +fold5_MD_idx005039,test,CCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MATLCRPAIAVPEHVITMQQTLDLARETHAGHPQRDLVLRLIQNTGVQTRHLVQPIEKTLAHPGFEVRNQVYEAEAKTRVPEVVRRALANAETEPSEIDLIVYVSCTGFMMPSLTAWIINSMGFRPETRQLPIAQLGCAAGGAAINRAHDFCVAYPDSNVLIVSCEFCSLCYQPTDIGVGSLLSNGLFGDALSAAVVRGQGGTGMRLERNGSHLVPDTEDWISLAVRDTGFHFQLDKRVPGTMEMLAPVLLDLVDLHGWSVPNMDFFIVHAGGPRILDDLCHFLDLPPEMFRYSRATLTERGNIASSVVFDALARLFDDGGAAESAQGLIAGFGPGITAEVAVGSWAKEGLGADVGRDLDELELTAGVALSG,seq_2c4c09ab304dfe06,nad+ +fold5_MD_idx005045,test,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CC(=O)O,MSTLCLPHVMFPQHKITQQQMVDHLENLHADHPRMALAKRMIANTEVNERHLVLPIDELAVHTGFTHRSIVYEREARQMSSAAARQAIENAGLQISDIRMVIVTSCTGFMMPSLTAHLINDLALPTSTVQLPIAQLGCVAGAAAINRANDFARLDARNHVLIVSLEFSSLCYQPDDTKLHAFISAALFGDAVSACVLRADDQAGGFKIKKTESYFLPKSEHYIKYDVKDTGFHFTLDKAVMNSIKDVAPVMERLNRESFEQNCAHNDFFIFHTGGRKILDELVMHLDLRSNRVSQSRSSLSEAGNIASVVVFDVLKRQFDSNLNRGDIGLLAAFGPGFTAEMAVGEWTA,seq_62df72fa7702ea5c,nicotinamide +fold5_MD_idx005047,test,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CC(=O)O,MSTLCLPHVMFPQHKITQQQMVDHLENLHADHPRMALAKRMIANTEVNERHLVLPIDELAVHTGFTHRSIVYEREARQMSSAAARQAIENAGLQISDIRMVIVTSCTGFMMPSLTAHLINDLALPTSTVQLPIAQLGCVAGAAAINRANDFARLDARNHVLIVSLEFSSLCYQPDDTKLHAFISAALFGDAVSACVLRADDQAGGFKIKKTESYFLPKSEHYIKYDVKDTGFHFTLDKAVMNSIKDVAPVMERLNYESFEQNCAHNDFFIFHTGGRKILDELVMHLDLRSNRVSQSRSSLSEAGNIASVVVFDVLKRQFDSNLNRGDIGLLAAFGPGFTAEMAVGEWTA,seq_5f7716aa5e727eac,palmitoyl-coa +fold5_MD_idx005053,test,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MDAESIEWKLTANLRNGPTFFQPLADSIEPLQFKLIGSDTVATAFPVFDTKYIPDSLINYLFRLFNLEIESGKTYPQLHSLTKQGFLNYWFHSFAVVVLQTDEKFIQDNQDWNSVLLGTFYIKPNYAPRCSHNCNAGFLVNGAHRGQKVGYRLAQVYLNWAPLLGYKYSIFNLVFVTNQASWKIWDKLNFQRIGLVPHAGILNGFSEPVDAIIYGKDLTKIEPEFLSME,seq_44ddc22ffec346d0,acetyl-coa +fold5_WT_idx005058,test,CC(C)O,MKVAVITGASRGIGEAIARALARDGYALALGARSVDRLEKIAHELMQEQGVEVFYHHLDVSKAESVEEFSKKVLERFGDVDVVVANAGLGYFKRLEELSEEEFHEMIEVNLLGVWRTLKAFLDSLKRTGGLALVTTSDVSARLIPYGGGYVSTKWAARALVRTFQIENPDVRFFELRPGAVDTYFGGSKPGKPKEKGYLKPDEIAEAVRCLLKLPKDVRVEELMLRSVYQRPEY,seq_55dd20d726dd9ae6,acetyl-coa +fold5_WT_idx005062,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MQNFTFRNPTKLIFGRGQIEQLKEEVPKYGKKVLLVYGGGSIKRNGLYDEVMSLLTDIGAEVVELPGVEPNPRLSTVKKGVDICRREGIEFLLAVGGGSVIDCTKAIAAGAKFDGDPWEFITKKATVTEALPFGTVLTLAATGSEMNAGSVITNWETKEKYGWGSPVTFPQFSILDPTYTMTVPKDHTVYGIVDMMSHVFEQYFHHTPNTPLQDRMCEAVLKTVIEAAPKLVDDLENYELRETIMYSGTIALNGFLQMGVRGDWATHDIEHAVSAVYDIPHAGGLAILFPNWMKHVLDENVSRFAQLAVRVFDVDPTGKTERDVALEGIERLRAFWSSLGAPSRLADYGIGEENLELMADKAMAFGEFGRFKTLNRDDVLAILRASL,seq_9cd68bb7490e2e79,l-serine +fold5_MD_idx005063,test,O=C(O)[C@@H]1CCN1,MDAESIEWKLTANLRNGPTFFQPLADSIEPLQFKLIGSDTVATAFPVFDTKYIPDSLINYLFKLFNLEIESGKTYPQLHSLTKQGFLNYWFHSFAVVVLQTDEKFIQDNQDWNSVLLGTFYIKPNYAPRCSHNCNAGFLVNGAHRGQKVGYRLAQVALNWAPLLGYKYSIFNLVFVTNQASWKIWDKLNFQRIGLVPHAGILNGFSEPVDAIIYGKDLTKIEPEFLSME,seq_ba4e8719f1677820,l-serine +fold5_MD_idx005071,test,O=C(O)[C@@H]1CCN1,MDAESIEWKLTANLRNGPTFFQPLADSIEPLQFKLIGSDTVATAFPVFDTKYIPDSLINYLFKLFNLEIESGKTYPQLHSLTKQGFLNYWFHSFAVVVLQTDEKFIQDNQDWNSVLLGTFYIKPNYAPRCSHNCNAGFLVNGAHAGQKVGYRLAQVYLNWAPLLGYKYSIFNLVFVTNQASWKIWDKLNFQRIGLVPHAGILNGFSEPVDAIIYGKDLTKIEPEFLSME,seq_69d77725167a746f,acetyl-coa +fold5_MD_idx005074,test,O=P([O-])([O-])[O-],MRIAVDAMGGDHAPKAVIDGVIKGIEAFDDLHITLVGDKTTIESHLTTTSDRITVLHADEVIEPTDEPVRAVRRKKNSSMVLMAQEVAENRADACISAGNTGALMTAGLFIVGRIKGIDRPALAPTLPTVSGDGFLLLDVGANVDAKPEHLVQYAIMGSVYSQQVRGVTSPRVGLLNVGTEDKKGNELTKQTFQILKETANINFIGNVEARDLLDDVADVVVTDGFTGAVTLKTLEGSALSIFKMMRDVMTSTLTSKLAAAVLKPKLKEMKMKMEYSNYGGASLFGLKAPVIKAHGSSDSNAVFHAIRQAREMVSQNVAALIQEEVKEEKTDE,seq_5a9aabfa7639c418,l-homoserine +fold5_MD_idx005085,test,N[C@@H](CCO)C(=O)O,MREFIPPASRFIELPDGFAMRRGGALYGARIAYETFGSLNAARDNAVLVLTGLSGDAHAASRPDDPTPGWWEAMVGPGKPVDTDLWHVICVNSLGSCKGSTGPASTDPRTGEPYRLSFPELSIEDIADAAAHTVRALGISRLACVVGASMGGMSALALLARHPELARTHISLSGAVHALPFSIAVRSLQREAIRSDPGWLQGHYDEGEGPRRGMLTARKLGMMTYRSAQEWDCRFGRTRIGERRRADQGRFGPEFEVESYLDFHAQRFADRFDPNSYLYLSHAMDQFDLGDGGGGGGGAPGALSRMRVERALVMGARTDILFPLSQQQEIADGLSAGGADVSFLPVDTPAGHDAFLVDIERFGPPVAKFLAIVA,seq_68174572e0e858d2,6-carboxyhexanoyl-coa +fold5_MD_idx005086,test,N[C@@H](CCO)C(=O)O,MREFIPPASRFIELPDGFAMRRGGALYGARIAYETFGSLNAARDNAVLVLTALSGDAHAASRPDDPTPGWWEAMVGPGKPVDTDLWHVICVNSLGSCKGSTGPASTDPRTGEPYRLSFPELSIEDIADAAAHTVRALGISRLACVVGASMGGMSALALLARHPELARTHISLSGAVHALPFSIAVRSLQREAIRSDPGWLQGHYDEGEGPRRGMLTARKLGMMTYRSAQEWDCRFGRTRIGERRRADQGRFGPEFEVESYLDFHAQRFADRFDPNSYLYLSHAMDQFDLGDGGGGGGGAPGALSRMRVERALVMGARTDILFPLSQQQEIADGLSAGGADVSFLPVDTPAGHDAFLVDIERFGPPVAKFLAIVA,seq_6b4127ad27d4d9cd,acetyl-coa +fold5_WT_idx005092,test,OCCCO,MSYRMFDYLVPNVNFFGPNAISVVGERCQLLGGKKALLVTDKGLRAIKDGAVDKTLHYLREAGIEVAIFDGVEPNPKDTNVRDGLAVFRREQCDIIVTVGGGSPHDCGKGIGIAATHEGDLYQYAGIETLTNPLPPIVAVNTTAGTASEVTRHCVLTNTETKVKFVIVSWRNLPSVSINDPLLMIGKPAALTAATGMDALTHAVEAYISKDANPVTDAAAMQAIRLIARNLRQAVALGSNLQARENMAYASLLAGMAFNNANLGYVHAMAHQLGGLYDMPHGVANAVLLPHVARYNLIANPEKFADIAELMGENITGLSTLDAAEKAIAAITRLSMDIGIPQHLRDLGVKEADFPYMAEMALKDGNAFSNPRKGNEQEIAAIFRQAF,seq_92a008f99aba56fe,nad+ +fold5_MD_idx005094,test,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CC(=O)O,MLVLVAPGQGAQTPGFLTDWLALPGAADRVAAWSDAIGLDLAHFGTKADADEIRDTSVAQPLLVAAGILSAAALGTQTSVADATGPGFTPGAVAGHSVGEITAAVFAGVLDDTAALSLVRRRGLAMAEAAAVTETGLSALLGGDPEVSVAHLERLGLTPANVNGAGQIVAAGTMEQLAALNEDKPEGVRKVVPLKVAGAFHTRHMAPAVDKLAEAAKALTPADPKVTYVSNKDGRAVASGTEVLDRLVGQVANPVRWDLCMETFKELGVTAIIEVCPGGTLTGLAKRALPGVKTLALKTPDDLDAARELVAEHTQA,seq_e8405273e9bd9268,acetyl phosphate +fold5_WT_idx005106,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MKRLLVTGAAGQLGRVMRERLAPMAEILRLADLSPLDPAGPNEECVQCDLADANAVNAMVAGCDGIVHLGGISVEKPFEQILQGNIIGLYNLYEAARAHGQPRIVFASSNHTIGYYPQTERLGPDVPARPDGLYGVSKCFGENLARMYFDKFGQETALVRIGSCTPEPNNYRMLSTWFSHDDFVSLIEAVFRAPVLGCPVVWGASANDAGWWDNSHLGFLGWKPKDNAEAFRRHITETTPPPDPNDALVRFQGGTFVDNPIFKQS,seq_246043698e767568,acetyl-coa +fold5_WT_idx005115,test,O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,MWESKFVKEGLTFDDVLLVPAKSDVLPREVSVKTVLSESLQLNIPLISAGMDTVTEADMAIAMARQGGLGIIHKNMSIEQQAEQVDKVKRSESGVISDPFFLTPEHQVYDAEHLMGKYRISGVPVVNNLDERKLVGIITNRDMRFIQDYSIKISDVMTKEQLITAPVGTTLSEAEKILQKYKIEKLPLVDNNGVLQGLITIKDIEKVIEFPNSAKDKQGRLLVGAAVGVTADAMTRIDALVKASVDAIVLDTAHGHSQGVIDKVKEVRAKYPSLNIIAGNVATAEATKALIEAGANVVKVGIGPGSICTTRVVAGVGVPQLTAVYDCATEARKHGIPVIADGGIKYSGDMVKALAAGAHVVMLGSMFAGVAESPGETEIYQGRQFKVYRGMGSVGAMEKGSKDRYFQEGNKKLVPEGIEGRVPYKGPLADTVHQLVGGLRAGMGYCGAQDLEFLRENAQFIRMSGAGLLESHPHHVQITKEAPNYSL,seq_9d3bb141f97fdde9,udp-n-acetylmuramoyl-l-alanyl-d-glutamyl-l-lysyl-d-alanyl-d-alanine +fold5_WT_idx005117,test,O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,MSRGMSGLEDSSDLVVSPYVRMGGLTTDPVPTGGDDPHKVAMLGLTFDDVLLLPAASDVVPATADTSSQLTKKIRLKVPLVSSAMDTVTESRMAIAMARAGGMGVLHRNLPVAEQAGQVEMVKRSEAGMVTDPVTCRPDNTLAQVDALCARFRISGLPVVDDDGALVGIITNRDMRFEVDQSKQVAEVMTKAPLITAQEGVSASAALGLLRRNKIEKLPVVDGRGRLTGLITVKDFVKTEQHPLATKDSDGRLLVGAAVGVGGDAWVRAMMLVDAGVDVLVVDTAHAHNRLVLDMVGKLKSEVGDRVEVVGGNVATRSAAAALVDAGADAVKVGVGPGSICTTRVVAGVGAPQITAILEAVAACRPAGVPVIADGGLQYSGDIAKALAAGASTAMLGSLLAGTAEAPGELIFVNGKQYKSYRGMGSLGAMRGRGGATSYSKDRYFADDALSEDKLVPEGIEGRVPFRGPLSSVIHQLTGGLRAAMGYTGSPTIEVLQQAQFVRITPAGLKESHPHDVAMTVEAPNYYAR,seq_8f99207f911fe0a9,acetyl-coa +fold5_MD_idx005120,test,N[C@@H](CO)C(=O)O,MTEAAAQPHALPADAPDIAPERDLLSKFDGLIAERQKLLDSGVTDPFAIVMEQVKSPTEAVIRGKDTILLGTYNYMGMTFDPDVIAAGKEALEKFGSGTCGSRMLNGTFHDHMEVEQALRDFYGTTGAIVFSTGYMANLGIISTLAGKGEYVILDADSHASIYDGCQQGNAEIVRFRHNSVEDLDKRLGRLPKEPAKLVVLEGVYSMLGDIAPLKEMVAVAKKHGAMVLVDEAHSMGFFGPNGRGVYEAQGLEGQIDFVVGTFSKSVGTVGGFVVSNHPKFEAVRLACRPYIFTASLPPSVVATATTSIRKLMTAHEKRERLWSNARALHGGLKAMGFRLGTETCDSAIVAVMLEDQEQAAMMWQALLDGGLYVNMARPPATPAGTFLLRCSICAEHTPAQIQTVLGMFQAAGRAVGVIG,seq_dedabd18630b473d,oxaloacetate +fold5_WT_idx005126,test,CN1CCCCC1,MDESSVCMNGNHGRSRWSLKGTTALVTGGSKGIGYAIVEELAGLGATVYTCSRNENELQQCLEIWREKGLKVEGSICDLLVRTEREKLMQTVADVFDGKLNILVNNAGVVIHKEAKDFTEKDYNIIMGTNFEAAYHLSQIAYPLLKASQNGNVIFLSSIAGFSALPSVSLYSASKGAINQMTKNLACEWAKDNIRVNSVAPGVIVTPLVEAAIKKNPQQKDEIDNFVVKTPMGRAGKPEEVAAVIAFLCFPAASYVTGQIIWADGGFTANGGF,seq_a82831db356e7185,oxaloacetate +fold5_MD_idx005128,test,CCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MLAFAARTVVKPLGLLKPSSLMKVSGRFKAHQDALPRLPVPPLQQSLDYYLKALQPIVSEEEWAHTKQLVDEFQTSGGVGERLQKGLERRAKKMENWLSEWWLKTAYLQFRQPVVIYSSPGVILPKQDFVDLQGQLRFAAKLIEGVLDFKSMIDNETLPVEFLGGQPLCMNQYYQILSSCRVPGPKQDSVVNFLKSKRPPTHITVVHNYQFFELDVYHSDGTPLTSDQIFVQLEKIWNSSLQSNKEPVGILTSNHRNTWAKAYNNLIKDKVNRESVNSIQKSIFTVCLDKQVPRVSDDVYRNHVAGQMLHGGGSKFNSGNRWFDKTLQFIVAEDGSCGMVYEHAAAEGPPIVALVDHVMEYTKKPELVRSPMVPLPMPKKLRFNITPEIKNDIEKAKQNLSIMIQDLDIMMLTFHHFGKDFPKSEKLSPDAFIQVALQLAYYRIYGQACATYESASLRMFHLGRTDTIRSASIDSLAFVKGMGDSTVPEQQKVELLRKAVQAHRAYTDRAIRGEAFDRHLLGLKLQAIEDLVSMPDIFMDTSYAIAMHFNLSTAQVPAKTDCVGFFGPVVPDGYGICYNPMEAHINFSVSAYNSCAETNAARMAHYLEKALLDMRTLLQNHPRAKL,seq_98e38e6e533f6633,oxaloacetate +fold5_WT_idx005130,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MDESSVCMNGNHGRSRWSLKGTTALVTGGSKGIGYAIVEELAGLGATVYTCSRNENELQQCLEIWREKGLKVEGSICDLLVRTEREKLMQTVADVFDGKLNILVNNAGVVIHKEAKDFTEKDYNIIMGTNFEAAYHLSQIAYPLLKASQNGNVIFLSSIAGFSALPSVSLYSASKGAINQMTKNLACEWAKDNIRVNSVAPGVIVTPLVEAAIKKNPQQKDEIDNFVVKTPMGRAGKPEEVAAVIAFLCFPAASYVTGQIIWADGGFTANGGF,seq_a82831db356e7185,oxaloacetate +fold5_WT_idx005133,test,CN1[C@@H]2CC[C@H]1CC(O)C2,MDESSVCMNGNHGRSRWSLKGTTALVTGGSKGIGYATVEELAGLGATVYTCSRNENELQQCLEIWREKGFKVEGSICDLLVRTEHEKLMQTVADVFDGKLNILVNNAGVVIHKEAKDFTEKDYNIIMGTNFEAAYHLSQIAYPLLKASQNGNVIFLSSIAGFSALPSVSLYSASKGAINQMTKNLACEWAKDNIRVNSVAPGVIVTPLVEAAIKKNPQQKDEIDNFVVKTPMGRAGKPGEVAAVIAFLCFPAASYVTGQIIWADGGFTANGGF,seq_fe459ea83f4e6024,coenzyme a +fold5_MD_idx005137,test,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS,MVTFLEKISERAKKLNKTIALPETEDIRTLQAAAKILERGIADIVLVGNEADIKALAGDLDLSKAKIVDPKTYEKKDEYINAFYELRKHKGITLENAAEIMSDYVYFAVMMAKLGEVDGVVSGAAHSSSDTLRPAVQIVKTAKGAALASAFFIISVPDAEYGSDGTFLFADSGMVEMPSVEDVANIAVISAKTFELLVQDVPKVAMLSYSTKGSAKSKLTEATIASTKLAQELAPDIAIDGELQVDAAIVPKVAASKAPGSPVAGKANVFIFPDLNAGNIAYKIAQRLAKAEAYGPITQGLAKPINDLSRGASDEDIVGAVAITAVQAAAQDK,seq_a986e45f4aed2bf3,maltoheptaose +fold5_WT_idx005140,test,CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O,MADTFTQRYALVTGANKGIGFEICRQLASKGIVVILASRDEKRGLEARERLLKESRSISDGDVVFHQLDVVDPASVVVVADFIKTKFGRLDILVNNAGVSGVEIEGDISVFQEYAEANLNIIAAKGAQAHPFHPKTNGKLIETLKDAKECIETNY,seq_c364aedac11492a7,sucrose +fold5_MD_idx005143,test,CCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MVTFLEKISERAKKLNKTIALPETEDIRTLQAAAKILERGIADIVLVGNEADIKALAGDLDLSKAKIVDPKTYEKKDEYINAFYELEKHKGITLENAAEIMSDYVYFAVMMAKLGEVDGVVSGAAHSSSDTLRPAVQIVKTAKGAALASAFFIISVPDCEYGSDGTFLFADSGMVEMPSVEDVANIAVISAKTFELLVQDVPKVAMLSYSTKGSAKSKLTEATIASTKLAQELAPDIAIDGELQVDAAIVPKVAASKAPGSPVAGKANVFIFPDLNCGNIAYKIAQRLAKAEAYGPITQGLAKPINDLSRGCSDEDIVGAVAITCVQAAAQDK,seq_e65453085ecbe7bf,coniferaldehyde +fold5_WT_idx005147,test,CC(C)[C@@H]1CC[C@@H](C)CC1=O,MADTFTQRYALITGANKGIGFEICRQLASKGMKVILASRNEKRGIEARERLLKESRSISDDDVVFHQLDVVDPASAVAVAHFIETKFGRLDILVNNAGFTGVAIEGDISVYQECIEANIIAAQSGQLQPNEWAKGVFSSEDTSLNEEKVEEVLHEFMKDFIGGKLQQNHWPPNLAAYKVSKAAVNAYTRIIARKYPSFCINSVCPGFVRTDICYNLGVLSEAEGAEAPVKLALLPNGGPSGSFFSREEALSLY,seq_25a571dd1a060be2,udp-d-galactose +fold5_WT_idx005155,test,CCCCCCCCCCO,MATFVELSTKAKMPIVGLGTWKSPLGKVKEAVKVAIDAGYRHIDCAYVYQNEHEVGEAIQEKIQEKAVKREDLFIVSKLWPTFFERPLVRKAFEKTLKDLKLSYLDVYLIHWPQGFKSGDDLFPKDDKGNAIGGKATFLDAWEAMEELVDEGLVKALGVSNFSHFQIEKLLNKPGLKYKPVTNQVECHPYLTQEKLIQYCHSKGITVTAYSPLGSPDRPWAKPEDPSLLEDPKIKEIAAKHKKTAAQVLIRFHIQRNVIVIPKSVTPARIVENIQVFDFKLSDEEMATILSFNRNWRACNVLQSSHLEDYPFNAEY,seq_bb76652a33a599fb,genistein +fold5_MD_idx005158,test,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS,MVTFLEKISERAKKLNKTIALPETEDIRTLQAAAKILERGIADIVLVGNEADIKALAGDLDLSKAKIVDPKTYEKKDEYINAFYELRKHKGITLENAAEIMSDYVYFAVMMAKLGEVDGVVSGAAHSSSDTLRPAVQIVKTAKGAALASAFFIISVPDCEYGSDGTFLFADSGMVEMPSVEDVANIAVISAKTFELLVQDVPKVAMLSYSTKGSAKSKLTEATIASTKLAQELAPDIAIDGELQVDAAIVPKVAASKAPGSPVAGKANVFIFPDLNCGNIAYKIAQRLAKAEAYGPITQGLAKPINDLSRGCSDEEIVGAVAITCVQAAAQDK,seq_9d0b219092b2c1ab,acarbose +fold5_WT_idx005167,test,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)C=O,MATFVELSTKAKMPIVGLGTWKSPLGKVKEAVKVAIDAGYRHIDCAYVYQNEHEVGEAIQEKIQEKAVKREDLFIVSKLWPTFFERPLVRKAFEKTLKDLKLSYLDVYLIHWPQGFKSGDDLFPKDDKGNAIGGKATFLDAWEAMEELVDEGLVKALGVSNFSHFQIEKLLNKPGLKYKPVTNQVECHPYLTQEKLIQYCHSKGITVTAYSPLGSPDRPWAKPEDPSLLEDPKIKEIAAKHKKTAAQVLIRFHIQRNVIVIPKSVTPARIVENIQVFDFKLSDEEMATILSFNRNWRACNVLQSSHLEDYPFNAEY,seq_bb76652a33a599fb,dimboa +fold5_WT_idx005172,test,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O,MSIKLNSGYEMPLVGFGCWKVDNATCADTVYNAIKVGYRLFDAAMDYGNCKEIGEGINRALDEGLVARDELFITSKLWNSYHDPKNVELALKKVLSDMKLDYIDLFLIHFPIAFKFVPFEEKYPPAFYCGDGDNFHYEDVPLLETWKAMEKLTKGGKAKSIGISNFSAALIYDLLRGAEIKPAVLQIEHHPYLQQPRLIEYVQSQGIAITAYSSFGPQSFLELKHSKALDTPTLFEHKTITSIADKYKKTPAQVLLRWASQRDIAIIPKSNNPDRLLQNLEVNDFNLSKEDFDEISKLDQDLRFNNPWDWDTKNRIPIFA,seq_dbe3a4f449bfc498,udpglucuronate +fold5_WT_idx005181,test,O=Cc1ccccc1,MSIKLNSGYEMPLVGFGCWKVDNATCADTVYNAIKVGYRLFDAAMDYGNCKEIGEGINRALDEGLVARDELFITSKLWNSYHDPKNVELALKKVLSDMKLDYIDLFLIHFPIAFKFVPFEEKYPPAFYCGDGDNFHYEDVPLLETWKAMEKLTKGGKAKSIGISNFSAALIYDLLRGAEIKPAVLQIEHHPYLQQPRLIEYVQSQGIAITAYSSFGPQSFLELKHSKALDTPTLFEHKTITSIADKYKKTPAQVLLRWASQRDIAIIPKSNNPDRLLQNLEVNDFNLSKEDFDEISKLDQDLRFNNPWDWDTKNRIPIFA,seq_dbe3a4f449bfc498,kaempferol +fold5_WT_idx005189,test,O=Cc1cccc(C=O)c1,MSIKLNSGYEMPLVGFGCWKVDNATCADTVYNAIKVGYRLFDAAMDYGNCKEIGEGINRALDEGLVARDELFITSKLWNSYHDPKNVELALKKVLSDMKLDYIDLFLIHFPIAFKFVPFEEKYPPAFYCGDGDNFHYEDVPLLETWKAMEKLTKGGKAKSIGISNFSAALIYDLLRGAEIKPAVLQIEHHPYLQQPRLIEYVQSQGIAITAYSSFGPQSFLELKHSKALDTPTLFEHKTITSIADKYKKTPAQVLLRWASQRDIAIIPKSNNPDRLLQNLEVNDFNLSKEDFDEISKLDQDLRFNNPWDWDTKNRIPIFA,seq_dbe3a4f449bfc498,1-o-vanilloyl-beta-d-glucose +fold5_MD_idx005189,test,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MSVSEANGTETIKPPMNGNPYGPNPSDFLSRVNNFSIIESTLREGEQFANAFFDTEKKIQIAKALDNFGVDYIELTSPVASEQSRQDCEAICKLGLKCKILTHIRCHMDDARVAVETGVDGVDVVIGTSQYLRKYSHGKDMTYIIDSATEVINFVKSKGIEVRFSSEDSFRSDLVDLLSLYKAVDKIGVNRVGIADTVGCATPRQVYDLIRTLRGVVSCDIQCHFHNDTGMAIANAYCALEAGATHIDTSILGIGERNGITPLGALLARMYVTDREYITHKYKLNQLRELENLVADAVEVQIPFNNYITGMCAFTHKAGIHAKAILANPSTYEILKPEDFGMSRYVHVGSRLTGWNAIKSRAEQLNLHLTDAQAKELTVRIKKLADVRTLAMDDVDRVLREYHADLSDADRITKEASA,seq_8de1e831e78dab89,1-o-vanilloyl-beta-d-glucose +fold5_WT_idx005202,test,O=C([O-])C(=O)[C@@H](O)[C@H](O)[C@@H](O)CO,MPAALLIGAITHSMPEWNDLSSILTLKEFPSGTREDFIRNCRDGQYDDVVAIYRSNTSTKFTGPFDAELLSFLPSSLKYIAHNGAGYDNIDVAACTKKGIAVSSTPVAVNNATADVAIFLMIGALRQAYIPVTSLREGKFLGQTGLGHDPQNKVLGILGMGGIGREVARRARAFGMTIQYHNRSRLSPELEDGATYVSFDELLANSDVLSLNLALNASTRHIIGKTEFQKMKDGVIIVNTARGALIDEKALVEALESGKVWSAGLDVYENEPAIEPGLVNNPRVMLLPHIGTMTYETQREMELLVLNNLRSGVETGKMITLVPEQKDVFGK,seq_a403ff33614528e9,aklavinone +fold5_WT_idx005210,test,O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O,MGSESESVCVTGASGFVGSWLVMRLLERGYTVRATVRDPTNAKKVKHLLDLPKAATHLTLWKADLADEGSFDEAIKGCSGVFHVATPMDFESKDPENEVIKPTINGVLDIMKACLKAKTVRRLVFTASAGSVNVEETQKPVYNESNWSDVEFCRRVKMTGWMYFVSKTLAEQEAWKFAKENNIDFITIIPTLVIGPFLMPAMPPSLITGLSPLFGNEGHYSIIKQGQFVHLDDLCQSHIYLYEHPKAEGRYICSSHDATIHEIAKLLREKYPEYNVPTKFKGIEDNLTKVHFSSKKLLETGFEFKYSLEDMFVGAVDACKAKGLLPPPTERVEKQEAGDSGVVHVEVTG,seq_7b49305043a7b4f9,d-glycerate +fold5_MD_idx005215,test,CCC(=O)C(=O)O,MTKVETRLEILDVTLRDGEQTRGVSFSTSEKLNIAKFLLQKLNVDRVEIASARVSKGELETVQKIMEWAATEQLTERIEILGFVDGNKTVDWIKDSGAKVLNLLTKGSLHHLEKQLGKTPKEFFTDVSFVIEYAIKSGLKINVLLEDWSNGFRNSPDYVKSLVEHLSKEHIERIFLPDTLGVLSPEETFQGVDSLIQKYPDIHFEFHGHNDYDLSVANSLQAIRAGVKGLHASINGLGERAGNTPLEALVTTIHDKSNSKTNINEIAITEASRLVEVFSGKRISANRPIVGEDVFTQTAGVHADGDKKGNLYANPILPERFGRKRSYALGKLAGKASISENVKQLGMVLSEVVLQKVLERVIELGDQNKLVTPEDLPFIIADVSGRTGEKVLTIKSCNIHSGIGIRPHAQIELEYQGKIHKEISEGDGGYDAFMNALTKITNRLGISIPKLIDYEVRIPPGGKTDALVETRITWNKSLDLEEDQTFKTMGVHPDQTVAAVHATEKMLNQILQPWQI,seq_a3b254d9037522b3,d-glycerate +fold5_MD_idx005218,test,CC(=O)C(=O)[O-],MTKVETRLEILDVTLRDGEQTRGVSFSTSEKLNIAKFLLQKLNVDRVEIASARVSKGELETVQKIMEWAATEQLTERIEIVGFVDGNKTVDWIKDSGAKVLNLLTKGSLHHLEKQLGKTPKEFFTDVSFVIEYAIKSGLKINVYLEDWSNGFRNSPDYVKSLVEHLSKEHIERIFLPDTLGVLSPEETFQGVDSLIQKYPDIHFEFHGHNDYDLSVANSLQAIRAGVKGLHASINGLGERAGNTPLEALVTTIHDKSNSKTNINEIAITEASRLVEVFSGKRISANRPIVGEDVFTQTAGVHADGDKKGNLYANPILPERFGRKRSYALGKLAGKASISENVKQLGMVLSEVVLQKVLERVIELGDQNKLVTPEDLPFIIADVSGRTGEKVLTIKSCNIHSGIGIRPHAQIELEYQGKIHKEISEGDGGYDAFMNALTKITNRLGISIPKLIDYEVRIPPGGKTDALVETRITWNKSLDLEEDQTFKTMGVHPDQTVAAVHATEKMLNQILQPWQI,seq_088b1cfbfbee36b1,phosphate +fold5_WT_idx005224,test,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O,MNLTIIGSGYVGLVTGACLADIGHDVFCLDVDQAKIDILNDGGVPIHEPGLKEVIARNRSAGRLRFSTDIEAAVAHGDVQFIAVGTPPDEDGSADLQYVLAAARNIGRYMTGFKVIVDKSTVPVGTAERVRAAVAEELAKRGGDQMFSVVSNPEFLKEGAAVDDFTRPDRIVIGCDDDVPGERARELMKKLYAPFNRNHERTLYMDVRSAEFTKYAANAMLATRISFMNELANLADRFGADIEAVRRGIGSDPRIGYHFLYAGCGYGGSCFPKDVEALIRTADEHGQSLQILKAVSSVNATQKRVLADKIVARFGEDLSGRTFALWGLAFKPNTDDMREAPSRELIAELLSRGARVAAYDPVAQQEARRVIALDLADHPSWLERLTFVDDEAQAARDADALVIVTEWKAFKSPDFVALGRLWKTPVIFDGRNLYEPETMSEQGIEYHPIGRPGSRQAVAARVPGAARASA,seq_f314b2708ab8da96,gdpmannose +fold5_WT_idx005230,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MAGRWNLEGCTALVTGGSRGIGYGIVEELASLGASVYTCSRNQKELNDCLTQWRSKGFKVEASVCDLSSRSERQELMNTVANHFHGKLNILVNNAGIVIYKEAKDYTVEDYSLIMSINFEAAYHLSVLAHPFLKASERGNVVFISSVSGALAVPYEAVYGATKGAMDQLTRCLAFEWAKDNIRVNGVGPGVIATSLVEMTIQDPEQKENLNKLIDRCALRRMGEPKELAAMVAFLCFPAASYVTGQIIYVDGGLMANCGF,seq_1f0ae2f8f1d68ef3,leaf alcohol +fold5_MD_idx005233,test,CCC(=O)C(=O)O,MTKVETRLEILDVTLRDGEQTRGVSFSTSEKLNIAKFLLQKLNVDRVEIASARVSKGELETVQKIMEWAATEQLTERIEILGFVDGNKTVDWIKDSGAKVLNLLTKGSLHHLEKQLGKTPKEFFTDVSFVIEYAIKSGLKINVVLEDWSNGFRNSPDYVKSLVEHLSKEHIERIFLPDTLGVLSPEETFQGVDSLIQKYPDIHFEFHGHNDYDLSVANSLQAIRAGVKGLHASINGLGERAGNTPLEALVTTIHDKSNSKTNINEIAITEASRLVEVFSGKRISANRPIVGEDVFTQTAGVHADGDKKGNLYANPILPERFGRKRSYALGKLAGKASISENVKQLGMVLSEVVLQKVLERVIELGDQNKLVTPEDLPFIIADVSGRTGEKVLTIKSCNIHSGIGIRPHAQIELEYQGKIHKEISEGDGGYDAFMNALTKITNRLGISIPKLIDYEVRIPPGGKTDALVETRITWNKSLDLEEDQTFKTMGVHPDQTVAAVHATEKMLNQILQPWQI,seq_77b698e140cdae3e,inosine +fold5_WT_idx005238,test,O=CC(=O)O,MKKPQVLILGRIKESLPEYVSFQTKFECIRYTASSVDQLIKDFSSSLRNIQAIYGNWGGLASFGGFKGKLLEAAPRSLKIIAICQVGYDEFDLAAMKERGIILTNVPTPLAFEAVADLVLYNTLMAFRNFKLYENNMSPTLNNTNLLRNSLVNGQFDQETGKCIVPPIVGCAFADSVCERENLSPRGHNAVIIGFGRIGKLAAQRLNAIGMNIHYVKRTQCSPEVEQELSFPVTYHKSIEEAGRIADLLVICCPGTPSTKHLINSDTLDKMEKQIRIINIGRGTVIDENALVCGLKSDKVAFAALDVFEEEPFIHPGLIGRQDVHLTPHIGSSTSELFNYTAKQAMQNISTALYNTNEEMNLVV,seq_c38725b3c91b5605,anthranilate +fold5_MD_idx005247,test,CC(=O)C(=O)[O-],MTKVETRLEILDVTLRDGEQTRGVSFSTSEKLNIAKFLLQKLNVDRVEIASARVSKGELETVQKIMEWAATEQLTERIEIAGFVDGNKTVDWIKDSGAKVLNLLTKGSLHHLEKQLGKTPKEFFTDVSFVIEYAIKSGLKINVYLEDWSNGFRNSPDYVKSLVEHLSKEHIERIFLPDTLGVLSPEETFQGVDSLIQKYPDIHFEFHGHNDYDLSVANSLQAIRAGVKGLHASINGLGERAGNTPLEALVTTIHDKSNSKTNINEIAITEASRLVEVFSGKRISANRPIVGEDVFTQTAGVHADGDKKGNLYANPILPERFGRKRSYALGKLAGKASISENVKQLGMVLSEVVLQKVLERVIELGDQNKLVTPEDLPFIIADVSGRTGEKVLTIKSCNIHSGIGIRPHAQIELEYQGKIHKEISEGDGGYDAFMNALTKITNRLGISIPKLIDYEVRIPPGGKTDALVETRITWNKSLDLEEDQTFKTMGVHPDQTVAAVHATEKMLNQILQPWQI,seq_bbbecf2781d451b1,guanine +fold5_WT_idx005250,test,O[C@H]1CCc2ccccc21,MDPKHQRAALNDGHSIPVLGLGTYAPDAVPKSEAGEATKIAIDVGYRHIDSSHAYQNEEEVGLAIRSKITDGTVKREDIFYTSKLWCTFFRPELVRTGLEQSLKKLQLDYVDLYLMHYPAAMKPGKELYPKDEQGKIMHDTVDICATWEAMEKCKDAGLAKSIGVSNFNHRQLEMILSKPGLKYKPVCNQVECHLYLNQSKLLDFCKSKDIVLVAYGALGSSRDPKWVDQSYPVLLEDPVICALAKKHKRSPALIALRYQLQRGVVVLAKSFIEKEIKENIQVFEFQLSSEDMKALDGLNKNLRYYPADL,seq_fa0b3f194315617f,hypoxanthine +fold5_MD_idx005253,test,OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,MAHVRRKVATLNMALAGSLLMVLGAQSALAQGNFSRQEAARMAHRPGVMPRGGPLFPGRSLAGVPGFPLPSIHTQQAYDPQSDFTARWTRADALQIKAHSDATVAAGQNSLPAQLTMPNIPADFPVINPDVWVWDTWTLIDKHADQFSYNGWEVIFCLTADPNAGYGFDDRHVHARIGFFYRRAGIPASRRPVNGGWTYGGHLFPDGASAQVYAGQTYTNQAEWSGSSRLMQIHGNTVSVFYTDVAFNRDANANNITPPQAIITQTLGRIHADFNHVWFTGFTAHTPLLQPDGVLYQNGAQNEFFNFRDPFTFEDPKHPGVNYMVFEGNTAGQRGVANCTEADLGFRPNDPNAETLQEVLDSGAYYQKANIGLAIATDSTLSKWKFLSPLISANSVNDQTERPQVYLHNGKYYIFTISHRTTFAAGVDGPDGVYGFVGDGIRSDFQPMNYGSGLTMGNPTDLNTAAGTDFDPSPDQNPRAFQSYSHYVMPGGLVESFIDTVENRRGGTLAPTVRVRIAQNASAVDLRYGNGGLGGYGDIPANRADVNIAGFIQDLFGQPTSGLAAQASTNNAQVLAQVRQFLNQ,seq_7258ea0ee4b55769,guanine +fold5_WT_idx005253,test,CC1(C)C2CC[C@]1(C)C(=O)C2=O,MDPKHQRAALNDGHSIPVLGLGTYAPDAVPKSEAGEATKIAIDVGYRHIDSSHAYQNEEEVGLAIRSKITDGTVKREDIFYTSKLWCTFFRPELVRTGLEQSLKKLQLDYVDLYLMHYPAAMKPGKELYPKDEQGKIMHDTVDICATWEAMEKCKDAGLAKSIGVSNFNHRQLEMILSKPGLKYKPVCNQVECHLYLNQSKLLDFCKSKDIVLVAYGALGSSRDPKWVDQSYPVLLEDPVICALAKKHKRSPALIALRYQLQRGVVVLAKSFIEKEIKENIQVFEFQLSSEDMKALDGLNKNLRYYPADL,seq_fa0b3f194315617f,guanine +fold5_MD_idx005260,test,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O,MFPSRRKAAQLPWEDGRSGLLSGGLPRKCSVFHLFVACLSLGFFSLLWLQLSCSGDVARAVRGQGQETSGPPRACPPEPPPEHWEEDASWGPHRLAVLVPFRERFEELLVFVPHMRRFLSRKKIRHHIYVLNQVDHFRFNRAALINVGFLESSNSTDYIAMHDVDLLPLNEELDYGFPEAGPFHVASPELHPLYHYKTYVGGILLLSKQHYRLCNGMSNRFWGHGREDDEFYRRIKGAGLQLFRPSGITTGYKTFRHLHDPAWRKRDQKRIAAQKQEQFKVDREGGLNTVKYHVASRTALSVGGAPCTVLNIMLDCDKTATPWCTFS,seq_ff57adb1d44f9aa6,dimethylallyl diphosphate +fold5_WT_idx005263,test,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O,MDPKHQRAALNDGHSIPVLGLGTYAPDAVPKSEAGEATKIAIDVGYRHIDSSHAYQNEEEVGLAIRSKITDGTVKREDIFYTSKLWCTFFRPELVRTGLEQSLKKLQLDYVDLYLMHYPAAMKPGKELYPKDEQGKIMHDTVDICATWEAMEKCKDAGLAKSIGVSNFNHRQLEMILSKPGLKYKPVCNQVECHLYLNQSKLLDFCKSKDIVLVAYGALGSSRDPKWVDQSYPVLLEDPVICALAKKHKRSPALIALRYQLQRGVVVLAKSFIEKEIKENIQVFEFQLSSEDMKALDGLNKNLRYYPADL,seq_fa0b3f194315617f,isopentenyl diphosphate +fold5_MD_idx005266,test,Cc1cc(=O)oc2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)ccc12,MFPSRRKAAQLPWEDGRSGLLSGGLPRKCSVFHLFVACLSLGFFSLLWLQLSCSGDVARAVRGQGQETSGPPRACPPEPPPEHWEEDASWGPHRLAVLVPFRERFEELLVFVPHMRRFLSRKKIRHHIYVLNQVDHFRFNRAALINVGFLESSNSTDYIAMHDVDLLPLNEELDYGFPEAGPFHVASPELHPLYHYKTYVGGILLLSKQHYRLCNGMSNRFWGWGKEDDEFYRRIKGAGLQLFRPSGITTGYKTFRHLHDPAWRKRDQKRIAAQKQEQFKVDREGGLNTVKYHVASRTALSVGGAPCTVLNIMLDCDKTATPWCTFS,seq_a2caf0e94abcc01c,agmatine +fold5_MD_idx005272,test,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O,MFPSRRKAAQLPWEDGRSGLLSGGLPRKCSVFHLFVACLSLGFFSLLWLQLSCSGDVARAVRGQGQETSGPPRACPPEPPPEHWEEDASWGPHRLAVLVPFRERFEELLVFVPHMRRFLSRKKIRHHIYVLNQVDHFRFNRAALINVGFLESSNSTDYIAMHDVDLLPLNEELDYGFPEAGPFHVASPELHPLYHYKTYVGGILLLSKQHYRLCNGMSNRFWGWGAEDDEFYRRIKGAGLQLFRPSGITTGYKTFRHLHDPAWRKRDQKRIAAQKQEQFKVDREGGLNTVKYHVASRTALSVGGAPCTVLNIMLDCDKTATPWCTFS,seq_c3c053d3f52b328f,itp +fold5_WT_idx005282,test,C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,MDPKHQRAALNDGHSIPVLGLGTYAPDAVPKSEAGEATKIAIDVGYRHIDSSHAYQNEEEVGLAIRSKIADGTVKREDVFYTSKLWCTFFRPELVRTGLEQSLKKLQLDYVDLYLMHFPVAMKPGKELYPKDEQGKIILDIVDICATWEAMEKCRDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSIDVVLVAYGALGSSRDPKWVDQSYPVLLEDPVICALAKKHKRSPALIALRYQLQRGVVVLAKSFIEKEIKENIQVFEFQLSSEDMKALDGLNKNLRYYPADIFIGYPNYPFSDEY,seq_7c13da4bf29bde2e,reduced glutathione +fold5_WT_idx005283,test,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,MDPKHQRAALNDGHSIPVLGLGTYAPDAVPKSEAGEATKIAIDVGYRHIDSSHAYQNEEEVGLAIRSKITDGTVKREDIFYTSKLWCTFFRPELVRTGLEQSLKKLQLDYVDLYLMHYPAAMKPGKELYPKDEQGKIMHDTVDICATWEAMEKCKDAGLAKSIGVSNFNHRQLEMILSKPGLKYKPVCNQVECHLYLNQSKLLDFCKSKDIVLVAYGALGSSRDPKWVDQSYPVLLEDPVICALAKKHKRSPALIALRYQLQRGVVVLAKSFIEKEIKENIQVFEFQLSSEDMKALDGLNKNLRYYPADL,seq_fa0b3f194315617f,reduced glutathione +fold5_WT_idx005287,test,C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12,MDPKHQRVTLNDGHSIPVLGFGTYAPDEVPKSEAGEAAKIAIDVGFRHIDTAHAYQNEEEVGLAIRSKIADGTVKREDVFCTTKLWCTFFRPELVRKGLEQSLRKLQLDYVDLYLMHYPIAMKPGEEMFPTDEHGKTISDTVDICATWEAMEKCKDAGLAKSIGVSNFNHKQLEKILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSKDIVLVAYSALGSSRDPKWVDQSSPVLLEDPVIGALAKKHKQSPALIALRYQLQRGVVVLAKSFIEREIKENIKVFGFQLSSEDMKALDGLNQNLRYCPAHFYIGHPHYPFSDEY,seq_3b80a216218dc8ab,"1-chloro-2,4-dinitrobenzene" +fold5_WT_idx005288,test,C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12,MDPKHQRAALNDGHSIPVLGLGTYAPDAVPKSEAGEATKIAIDVGYRHIDSSHAYQNEEEVGLAIRSKIADGTVKREDVFYTSKLWCTFFRPELVRTGLEQSLKKLQLDYVDLYLMHFPVAMKPGKELYPKDEQGKIILDIVDICATWEAMEKCRDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSIDVVLVAYGALGSSRDPKWVDQSYPVLLEDPVICALAKKHKRSPALIALRYQLQRGVVVLAKSFIEKEIKENIQVFEFQLSSEDMKALDGLNKNLRYYPADIFIGYPNYPFSDEY,seq_7c13da4bf29bde2e,"1-chloro-2,4-dinitrobenzene" +fold5_MD_idx005288,test,CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,MRYGHFDDEAREYVITTPHTPYPWINYLGSEQFFSLLSHQAGGYSFYRDAKMRRLTRYRYNNIPADAGGRYLYVNDGGDVWTPSWLPVKADLDHFEARHGLGYSTITGERNGVRVETLFFVPVGENAEVQKVTVTNTSDSYKSLTLFSFVEFCLWDAQDDQTDYQRNLSIGEVEVEQESPHGSAIYHRTEYRERRDHYAVFAVNTQAEGFDTDRDTFVGAYNSLGEAAVPLKGESANSVASGWYPIGSHSVAVSLAPGESRELVYVLGYVENPDEEKWADDAKQVVNKERAHALLSRFATSEQTDAAFAALKDYWTDLLSTYSVSSNDEKLDRMVNIWNQYQCMVTFNMSRSASFFETGIGRGMGFRDSNQDLLGFVHLIPERARERIIDIASTQFADGSAYHQYQPLTKRGNNDIGSGFNDDPLWLIAGTAAYIKETGDFSILDEPVPFDNEPGSEVPLFEHLTRSFEFTVTHRGPHGLPLIGRADWNDCLNLNCFSTTPGESFQTIENQAGGVAESTFIAAQFVLYGEQYAELAARRGLADVADRARGHVAEMRDALLTDGWDGSWFLRAYDYYGNPIGTDAHDEGKIWIEPQGFAVMAGVGVGEGPQDTDAPAIKALDSVNEMLATDHGMVLQYPAYTTYQVHMGGVSTYPPGYKENGGIFCHANPWVIIAETVVGRGGRAFDYYKRITPAYREDISDVHRLEPYVYAQMIAGKEAVRHGEAKNSWLTGTAAWNFVTVSQYLLGVRPEYDGLVVDPQIGPDVPSFTVTRVARGATYEITVTNSGTDGSRGRLVVDGTPVEGNLVPYAPAGSTVRVDVTL,seq_95b78219c06e3ea6,"1-chloro-2,4-dinitrobenzene" +fold5_WT_idx005289,test,C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12,MDPKHQRVTLNDGHSIPVLGFGTYAPDEVPKSEAGEAAKIAIDVGFRHIDTAHAYQNEEEVGLAIRSKIADGTVKREDVFCTTKLWCTFFRPELVRKGLEQSLRKLQLDYVDLYLMHYPIAMKPGEEMFPTDEHGKTISDTVDICATWEAMEKCKDAGLAKSIGVSNFNHKQLEKILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSKDIVLVAYSALGSSRDPKWVDQSSPVLLEDPVIGALAKKHKQSPALIALRYQLQRGVVVLAKSFIEREIKENIKVFGFQLSSEDMKALDGLNQNLRYCPAHFYIGHPHYPFSDEY,seq_3b80a216218dc8ab,"1-chloro-2,4-dinitrobenzene" +fold5_MD_idx005289,test,OC[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O,MRYGHFDDEAREYVITTPHTPYPWINYLGSEQFFSLLSHQAGGYSFYRDAKMRRLTRYRYNNIPADAGGRYLYVNDGGDVWTPSWLPVKADLDHFEARHGLGYSTITGERNGVRVETLFFVPVGENAEVQKVTVTNTSDSYKSLTLFSFVEFCLWDAQDDQTDYQRNLSIGEVEVEQESPHGSAIYHRTEYRERRDHYAVFAVNTQAEGFDTDRDTFVGAYNSLGEAAVPLKGESANSVASGWYPIGSHSVAVSLAPGESRELVYVLGYVENPDEEKWADDAKQVVNKERAHALLSRFATSEQTDAAFAALKDYWTDLLSTYSVSSNDEKLDRMVNIWNQYQCMVTFNMSRSASFFETGIGRGMGFRDSNQDLLGFVHLIPERARERIIDIASTQFADGSAYHQYQPLTKRGNNDIGSGFNDDPLWLIAGTAAYIKETGDFSILDEPVPFDNEPGSEVPLFEHLTRSFEFTVTHRGPHGLPLIGRADWNDCLNLNCFSTTPGESFQTIENQAGGVAESTFIAAQFVLYGEQYAELAARRGLADVADRARGHVAEMRDALLTDGWDGSWFLRAYDYYGNPIGTDAHDEGKIWIEPQGFAVMAGVGVGEGPQDTDAPAIKALDSVNEMLATDHGMVLQYPAYTTYQVHMGGVSTYPPGYKENGGIFCHANPWVIIAETVVGRGGRAFDYYKRITPAYREDISDVHRLEPYVYAQMIAGKEAVRHGEAKNSWLTGTAAWNFVTVSQYLLGVRPEYDGLVVDPQIGPDVPSFTVTRVARGATYEITVTNSGTDGSRGRLVVDGTPVEGNLVPYAPAGSTVRVDVTL,seq_95b78219c06e3ea6,"1-chloro-2,4-dinitrobenzene" +fold5_WT_idx005295,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MDPKHQRAALNDGHSIPVLGLGTYAPDAVPKSEAGEATKIAIDVGYRHIDSSHAYQNEEEVGLAIRSKIADGTVKREDVFYTSKLWCTFFRPELVRTGLEQSLKKLQLDYVDLYLMHFPVAMKPGKELYPKDEQGKIILDIVDICATWEAMEKCRDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSIDVVLVAYGALGSSRDPKWVDQSYPVLLEDPVICALAKKHKRSPALIALRYQLQRGVVVLAKSFIEKEIKENIQVFEFQLSSEDMKALDGLNKNLRYYPADIFIGYPNYPFSDEY,seq_7c13da4bf29bde2e,"1-chloro-2,4-dinitrobenzene" +fold5_WT_idx005301,test,O=Cc1cccnc1,MDPKHQRAALNDGHSIPVLGLGTYAPDAVPKSEAGEATKIAIDVGYRHIDSSHAYQNEEEVGLAIRSKITDGTVKREDIFYTSKLWCTFFRPELVRTGLEQSLKKLQLDYVDLYLMHYPAAMKPGKELYPKDEQGKIMHDTVDICATWEAMEKCKDAGLAKSIGVSNFNHRQLEMILSKPGLKYKPVCNQVECHLYLNQSKLLDFCKSKDIVLVAYGALGSSRDPKWVDQSYPVLLEDPVICALAKKHKRSPALIALRYQLQRGVVVLAKSFIEKEIKENIQVFEFQLSSEDMKALDGLNKNLRYYPADL,seq_fa0b3f194315617f,"1,2-dichloro-4-nitrobenzene" +fold5_MD_idx005313,test,O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO,MTARRFLNELADLYGVATSYTDYKGAHIEVSDDTLVKILRALGVNLDTSNLPNDDAIQRQIALFHDREFTRPLPPSVVAVEGDELVFPVHVHDGSPADVHIELEDGTQRDVSQVENWTAPREIDGIRWGEASFKIPGDLPLGWHKLHLKSNERSAECGLIITPARLSTADKYLDSPRSGVMAQIYSVRSTLSWGMGDFNDLGNLASVVAQDGADFLLINPMHAAEPLPPTEDSPYLPTTRRFINPIYIRVEDIPEFNQLEIDLRDDIAEMAAEFRERNLTSDIIERNDVYAAKLQVLRAIFEMPRSSEREANFVSFVQREGQGLIDFATWCADRETAQSESVHGTEPDRDELTMFYMWLQWLCDEQLAAAQKRAVDAGMSIGIMADLAVGVHPGGADAQNLSHVLAPDASVGAPPDGYNQQGQDWSQPPWHPVRLAEEGYIPWRNLLRTVLRHSGGIRVDSVLGLFRLFVMPRMQSPATGTYIRFDHNALVGILALEAELAGAVVIGEDLGTFEPWVQDALAQRGIMGTSILWFEHSPSQPGPRRQEEYRPLALTTVTTHDLPPTAGYLEGEHIALRERLGVLNTDPAAELAEDLQWQAEILDVAASANALPAREYVGLERDQRGELAELLEGLHTFVAKTPSALTCVCLVDMVGEKRAQNQPGTTRDMYPNWCIPLCDSEGNSVLIESLRENELYHRVAKASKRD,seq_7de9e1136bcbbca9,reduced glutathione +fold5_MD_idx005315,test,O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO,MTARRFLNELADLYGVATSYTDYKGAHIEVSDDTLVKILRALGVNLDTSNLPNDDAIQRQIALFHDREFTRPLPPSVVAVEGDELVFPVHVHDGSPADVHIELEDGTQRDVSQVENWTAPREIDGIRWGEASFKIPGDLPLGWHKLHLKSNERSAECGLIITPARLSTADKYLDSPRSGVMAQIYSVRSTLSWGMGDFNDLGNLASVVAQDGADFLLINPMHAAEPLPPTEDSPYLPTTRRFINPIYIRVEDIPEFNQLEIDLRDDIAEMAAEFRERNLTSDIIERNDVYAAKLQVLRAIFEMPRSSEREANFVSFVQREGQGLIDFATWCADRETAQSESVHGTEPDRDELTMFYMWLQWLCDEQLAAAQKRAVDAGMSIGIMADLAVGVHPGGADAQNLSHVLAPDASVGAPPDGYNQQGQDWSQPPWHPVRLAEEGYIPWRNLLRTVLRHSGGIRVDWVLGLFRLFVMPRMQSPATGTYIRFDHNALVGILALEAELAGAVVIGEDLGTFEPWVQDALAQRGIMGTSILWFEHSPSQPGPRRQEEYRPLALTTVTTHDLPPTAGYLEGEHIALRERLGVLNTDPAAELAEDLQWQAEILDVAASANALPAREYVGLERDQRGELAELLEGLHTFVAKTPSALTCVCLVDMVGEKRAQNQPGTTRDMYPNWCIPLCDSEGNSVLIESLRENELYHRVAKASKRD,seq_9971debc1783c586,"1-chloro-2,4-dinitrobenzene" +fold5_MD_idx005319,test,O=C(O)[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,MSVSPAAPASGIRRPCYLVLSAHDFRTPRRANIHFITDQLALRGTTRFFSLRYSRLSRMKGDMRLPLDDTANTVVSHNGVDCYLWRTTVHPFNTRRSWLRPVEDAMFRWYAAHPPKQLLDWMRESDVIVFESGIAVAFIELAKRVNPAAKLVYRASDGLSTINVASYIEREFDRVAPTLDVIALVSPAMAAEVASRDNVFHVGHGVDHNLDQLGDPSPYAEGIHAVAVGSMLFDPEFFVVASKAFPQVTFHVIGSGMGRHPGYGDNVIVYGAMKHAQTIGYIKHARFGIAPYASEQVPVYLADSSMKLLQYDFFGLPAVCPNAVVGPYKSRFGYTPGNADSVIAAITQALEAPRVRYRQCLNWSDTTDRVLDPRAYPETRLYPHPPTAAPQLSSEAALSH,seq_decc0134080e58dc,"1-chloro-2,4-dinitrobenzene" +fold5_MD_idx005322,test,O=C(O)[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,MSVSPAAPASGIRRPCYLVLSAHDFRTPRRANIHFITDQLALRGTTRFFSLRYSRLSRMKGDMRLPLDDTANTVVSHNGVDCYLWRTTVHPFNTRRSWLRPVEDAMFRWYAAHPPKQLLDWMRESDVIVFESGIAVAFIELAKRVNPAAKLVYRASDGLSTINVASYIEREFDRVAPTLDVIALVSPAMAAEVASRDNVFHVGHGVDHNLDQLGDPSPYAEGIHAVAVGSMLFDPEFFVVASKAFPQVTFHVIGSGMGRHPGYGDNVIVYGDMKHAQTIGYIKHARFGIAPYASEQVPVYLADSSMKLLQYDFFGLPAVCPNAVVGPYKSRFGYTPGNADSVIAAITQALEAPRVRYRQCLNWSDTTDRVLDPRAYPETRLYPHPPTAAPQLSSEAALSH,seq_24c096488679a233,"1-chloro-2,4-dinitrobenzene" +fold5_MD_idx005323,test,O=C(O)[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,MSVSPAAPASGIRRPCYLVLSAHDFRTPRRANIHFITDQLALRGTTRFFSLRYSRLSRMKGDMRLPLDDTANTVVSHNGVDCYLWRTTVHPFNTRRSWLRPVEDAMFRWYAAHPPKQLLDWMRESDVIVFESGIAVAFIELAKRVNPAAKLVYRASDGLSTINVASYIEREFDRVAPTLDVIALVSPAMAAAVASRDNVFHVGHGVDHNLDQLGDPSPYAEGIHAVAVGSMLFDPEFFVVASKAFPQVTFHVIGSGMGRHPGYGDNVIVYGEMKHAQTIGYIKHARFGIAPYASEQVPVYLADSSMKLLQYDFFGLPAVCPNAVVGPYKSRFGYTPGNADSVIAAITQALEAPRVRYRQCLNWSDTTDRVLDPRAYPETRLYPHPPTAAPQLSSEAALSH,seq_fb0df11788ec08df,reduced glutathione +fold5_WT_idx005331,test,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O,MDPKHQRVTLNDGHSIPVLGFGTYAPDEVPKSEAGEAAKIAIDVGFRHIDTAHAYQNEEEVGLAIRSKIADGTVKREDVFCTTKLWCTFFRPELVRKGLEQSLRKLQLDYVDLYLMHYPIAMKPGEEMFPTDEHGKTISDTVDICATWEAMEKCKDAGLAKSIGVSNFNHKQLEKILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSKDIVLVAYSALGSSRDPKWVDQSSPVLLEDPVIGALAKKHKQSPALIALRYQLQRGVVVLAKSFIEREIKENIKVFGFQLSSEDMKALDGLNQNLRYCPAHFYIGHPHYPFSDEY,seq_3b80a216218dc8ab,"1-chloro-2,4-dinitrobenzene" +fold5_WT_idx005335,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MGSLSLSSVGLTMVCAPVMGESVDQVVEEMHKAKAQGADVVEVRLDCIKQFQAHQDLEIILKSKPLPVIIVYRPKCEGGLYEGDETARLEALRSALKLGADYVDFELKVAAELMSKQNKLHCGGTKVIVSCFLDGVTPSKEELSNLATHMKATGADIIKIVTSASNITELAGLFHLLSYSQMPVVAYAVGERGLISQLLSPKFGSTLVYGSIEGMAVPGLPTLESLRKTYKVEHINSDTTVF \ No newline at end of file diff --git a/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold5_test/catpred_raw/catpred_input_valid.csv b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold5_test/catpred_raw/catpred_input_valid.csv new file mode 100644 index 00000000..e69de29b diff --git a/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold5_test/catpred_raw/catpred_input_valid_input.csv b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold5_test/catpred_raw/catpred_input_valid_input.csv new file mode 100644 index 00000000..e69de29b diff --git a/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold5_test/catpred_raw/catpred_input_valid_input_output.csv b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold5_test/catpred_raw/catpred_input_valid_input_output.csv new file mode 100644 index 00000000..e69de29b diff --git a/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold5_test/catpred_raw/catpred_output.csv b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold5_test/catpred_raw/catpred_output.csv new file mode 100644 index 00000000..e69de29b diff --git a/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold5_test/catpred_raw/protein_records_valid.json.gz b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold5_test/catpred_raw/protein_records_valid.json.gz new file mode 100644 index 00000000..e69de29b diff --git a/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold5_test/dlkcat_input.tsv b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold5_test/dlkcat_input.tsv new file mode 100644 index 00000000..1b3e5c0d --- /dev/null +++ b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold5_test/dlkcat_input.tsv @@ -0,0 +1,1108 @@ +Substrate Name Substrate SMILES Protein Sequence pair_id split +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MANEVIKCKAAVAWEAGKPLSIEEIEVAPPKAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKISVTQGKGLMPDGTSRFTCKGKTILHYMGTSTFSEYTVVADISVAKIDPLAPLDKVCLLGCGISTGYGAAVNTAKLEPGSVCAVFGLGGVGLAVIMGCKVAGASRIIGVDINKDKFARAKEFGATECINPQDFSKPIQEVLIEMTDGGVDYSFECIGNVKVMRAALEACHKGWGVSVVVGVAASGEEIATRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTHNLSFDEINKAFELMHSGKSIRTVVKI fold5_MD_idx000006 test +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MANEVIKCKAAVAWEAGKPLSIEEIEVAPPKAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIKVTQGKGLMPDGTSRFTCKGKTILHYMGTSTFSEYTVVADISVAKIDPLAPLDKVCLLGCGISTGYGAAVNTAKLEPGSVCAVFGLGGVGLAVIMGCKVAGASRIIGVDINKDKFARAKEFGATECINPQDFSKPIQEVLIEMTDGGVDYSFECIGNVKVMRAALEACHKGWGVSVVVGVAASGEEIATRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTHNLSFDEINKAFELMHSGKSIRTVVKI fold5_MD_idx000007 test +nad+ CCCCCO MANQVIRCKAAVAWEAGKPLSIEEIEVAPPQAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKPILHFMGTSTFSEYTVVADISVAKIDPSAPLDKVCLLGCGISTGYGAAVNTAKVEPGSTCAVFGLGGVGLAVIMGCKVAGASRIIGIDINKDKFAKAKEFGATECINPQDFSKSIQEVLIEMTDGGVDFSFECIGNVKVMRSALEAAHKGWGVSVVVGVAASGEEISTRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTGNLSFDQINKAFDLMHSGNSIRTVLKM fold5_WT_idx000015 test +nad+ CCCCO MANQVIRCKAAVAWEAGKPLSIEEIEVAPPQAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKPILHFMGTSTFSEYTVVADISVAKIDPSAPLDKVCLLGCGISTGYGAAVNTAKVEPGSTCAVFGLGGVGLAVIMGCKVAGASRIIGIDINKDKFAKAKEFGATECINPQDFSKSIQEVLIEMTDGGVDFSFECIGNVKVMRSALEAAHKGWGVSVVVGVAASGEEISTRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTGNLSFDQINKAFDLMHSGNSIRTVLKM fold5_WT_idx000018 test +nad+ OC1CCCCC1 STAGKVIKCKAAVLWEANKPFSLEEVEVAPPKAHEVRIKIVATGICRSDDHVVTGALAMPFPVILGHEAAGVVESVGEKVTLLKPGDAVIPLFVPQCGECRSCLSTKGNLCIKNDLSSSPTGLMADGTTRFTCKGKAIHHFIGTSTFTEYTVVHETAAAKIDSAAPLEKVCLIGCGFSTGYGAVLQTAKVEPGSTCAVFGLGGVGLSVVMGCKAAGASRIIAIDINKDKFAKAKELGATECVNPKDFKKPIHEVLTEMTGKGVDYSFEVIGRIETMTEALASCHYNYGVSVIVGVPPAAQKISFDPMLIFSGRTWKGSVFGGWKSKDAVPKLVADYMKKKFVLDPLITHTLPFTKINEGFDLLRTGKSIRTVLVL fold5_WT_idx000021 test +nad+ OC1C(O)C(O)C(O)C(O)C1O MSLRIGVIGTGAIGKEHINRITNKLSGAEIVAVTDVNQEAAQKVVEQYQLNATVYPNDDSLLADENVDAVLVTSWGPAHESSVLKAIKAQKYVFCEKPLATTAEGCMRIVEEEIKVGKRLVQVGFMRRYDSGYVQLKEALDNHVIGEPLMIHCAHRNPTVGDNYTTDMAVVDTLVAEIDVLHWLVNDDYESVQVIYPKKSKNALPHLKDPQIVVIETKGGIVINAEIYVNCKYGYDIQCEIVGEDGIIKLPEPSSISLRKEGRFSTDILMDWQRRFVAAYDVEIQDFIDSIQKKGEVSGPTAWDGYIAAVTTDACVKAQESGQKEKVELKEKPEFYQSFTTVQN fold5_MD_idx000034 test +1-octanol O=Cc1cccnc1 MKLNFSGLRALVTGAGKGIGRDTVKALHASGAKVVAVDRTNSDLVSLAKECPGIEPVCVDLGDWDATEKALGGIGPVDLLVNNAALVIMQPFLEVTKEAFDRSFSVNLRSVFQVSQMVARDMINRGVPGSIVNVSSMVAHVTFPNLITYSSTKGAMTMLTKAMAMELGPHKIRVNSVNPTVVLTDMGKKVSADPEFARKLKERHPLRKFAEVEDVVNSILFLLSDRSASTSGGGILVDAGYLAS fold5_MD_idx000040 test +1-octanol CC1=C(/C=C/C(C)=C\C=C\C(C)=C\CO)C(C)(C)CCC1 MGTQGKVIKCKAAIAWKTGSPLCIEEIEVSPPKACEVRIQVIATCVCPTDINATDPKKKALFPVVLGHECAGIVESVGPGVTNFKPGDKVIPFFAPQCKRCKLCLSPLTNLCGKLRNFKYPTIDQELMEDRTSRFTCKGRSIYHFMGVSSFSQYTVVSEANLARVDDEANLERVCLIGCGFSSGYGAAINTAKVTPSSTCAVFGLGCVGLSAIIGCKIAGASRIIAIDINGEKFPKAKALGATDCLNPRELDKPVQDVITELTAGGVDYSLDCAGTAQTLKAAVDCTVLGWGSCTVVGAKVDKMTIPTVDVILGRSINGTFFGGWKSVDSVPNLVSDYKNKKFDLDLLVTHALPFESINDAIDLMKEGKSIRTILTF fold5_WT_idx000043 test +1-octanal CC1=C(/C=C/C(C)=C/C=C\C(C)=C\CO)C(C)(C)CCC1 MSTAGKVIKCKAAVLWELHKPFTIEDIEVAPPKAHEVRIKMVATGVCRSDDHVVSGTLVTPLPAVLGHEGAGIVESVGEGVTCVKPGDKVIPLFSPQCGECRICKHPESNFCSRSDLLMPRGTLREGTSRFSCKGKQIHNFISTSTFSQYTVVDDIAVAKIDGASPLDKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVIIGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYSKPIQEVLQEMTDGGVDFSFEVIGRLDTMTSALLSCHAACGVSVVVGVPPNAQNLSMNPMLLLLGRTWKGAIFGGFKSKDSVPKLVADFMAKKFPLDPLITHVLPFEKINEAFDLLRSGKSIRTVLTF fold5_WT_idx000046 test +nadh N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSSGIHVALVTGGNKGIGLAIVRDLCRLFSGDVVLTARDVTRGQAAVQQLQAEGLSPRFHQLDIDDLQSIRALRDFLRKEYGGLDVLVNNAGIAFKVADPTPFHIQAEVTMKTNFFGTRDVATELLPLIKPQGRVVNVSSIMSVRALKSCSPELQQKFRSETITEEELVGLMNKFVEDTKKGVHQKEGWPSSAYGVTKIGVTVLSRIHARKLSEQRKGDKILLNACCPGWVRTDMAGPKATKSPEEGAETPVYLALLPPDAEGPHGQFVSEKRVEQW fold5_MD_idx000048 test +nadh Cc1cc(O)c2ccccc2c1O MSSGIHVALVTGGNKGIGLAIVRDLCRLFSGDVVLTARDVTRGQAAVQQLQAEGLSPRFHQLDIDDLQSIRALRDFLRKEYGGLDVLVNNAGIAFKVADPTPFHIQAEVTMKTNFFGTRDVCTELLPLIKSQGRVVNVSSIMSVRALKSCSPELQQKFRSETITEEELVGLMNKFVEDTKKGVHQKEGWPSSAYGVTKIGVTVLSRIHARKLSEQRKGDKILLNACCPGWVRTDMAGPKATKSPEEGAETPVYLALLPPDAEGPHGQFVSEKRVEQW fold5_MD_idx000050 test +benzyl alcohol CC1=C(/C=C/C(C)=C/C=C\C(C)=C\C=O)C(C)(C)CCC1 MSTAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICHTDDHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQNLSINPMLLLTGRTWKGAVYGGFKSKEGIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTVLTF fold5_WT_idx000055 test +cyclohexanol CCO MSTAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICHTDDHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQNLSINPMLLLTGRTWKGAVYGGFKSKEGIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTVLTF fold5_WT_idx000062 test +ethanol CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1=O MSTAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICHTDDHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQNLSINPMLLLTGRTWKGAVYGGFKSKEGIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTVLTF fold5_WT_idx000066 test +cyclohexanol O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O MADYLISGGTSYVPDDGLTAQQLFNCGDGLTYNDFLILPGYIDFTADQVDLTSALTKKITLKTPLVSSPMDTVTEAGMAIAMALTGGIGFIHHNCTPEFQANEVRKVKKYEQGFITDPVVLSPKDRVRDVFEAKARHGFCGIPITDTGRMGSRLVGIISSRDIDFLKEEEHDCFLEEIMTKREDLVVAPAGITLKEANEILQRSKKGKLPIVNEDDELVAIIARTDLKKNRDYPLASKDAKKQLLCGAAIGTHEDDKYRLDLLAQAGVDVVVLDSSQGNSIFQINMIKYIKDKYPNLQVIGGNVVTAAQAKNLIDAGVDALRVGMGSGSICITQEVLACGRPQATAVYKVSEYARRFGVPVIADGGIQNVGHIAKALALGASTVMMGSLLAATTEAPGEYFFSDGIRLKKYRGMGSLDAMDKHLSSQNRYFSEADKIKVAQGVSGAVQDKGSIHKFVPYLIAGIQHSCQDIGAKSLTQVRAIMYSGELKFEKRTSSAQVEGGVHSLHSYEKRLF fold5_MD_idx000070 test +ethanol CCCO MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAAGICRSDEHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRICKNPESNYCLKNDLGNPRGTLQDGTRRFTCSGKPIHHFVGVSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSINPMLLLTGRTWKGAIFGGFKSKESVPKLVADFMAKKFSLDALITNILPFEKINEGFDLLRSGKSIRTVLTF fold5_WT_idx000077 test +ethanol O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O MLRIAKEALTFDDVLLVPAHSTVLPNTADLSTQLTKTIRLNIPMLSAAMDTVTAARLAIALAQEGGIGFIHKNMSIERQAEEVRRVKKHESGVVTDPQTVLPTTTLREVKELTERNGFAGYPVVTEENELVGIITGRDVRFVTDLNQPVSVYMTPKERLVTVREGEAREVVLAKMHEKRVEKALVVDDEFHLIGMITVKDFQKAERKPNACKDEQGRLRVGAAVGAGAGNEERVDALVAAGVDVLLIDSSHGHSEGVLQRIRETRAKYPDLQIIGGNVATAAGARALAEAGCSAVKVGIGPGSICTTRIVTGVGVPQITAVADAVEALEGTGIPVIADGGIRFSGDIAKAIAAGASAVMVGSMLAGTEESPGEIELYQGRSYKSYRGMGSLGAMSKGSSDRYFQSDNAADKLVPEGIEGRVAYKGRLKEIIHQQMGGLRSCMGLTGCGTIDELRTKAEFVRISGAGIQESHVHDVTITKESPNYRLGS fold5_MD_idx000079 test +ethanol CCCCCO MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAAGICRSDEHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRICKNPESNYCLKNDLGNPRGTLQDGTRRFTCSGKPIHHFVGVSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSINPMLLLTGRTWKGAIFGGFKSKESVPKLVADFMAKKFSLDALITNILPFEKINEGFDLLRSGKSIRTVLTF fold5_WT_idx000079 test +ethanol CCCCCCO MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAAGICRSDEHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRICKNPESNYCLKNDLGNPRGTLQDGTRRFTCSGKPIHHFVGVSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSINPMLLLTGRTWKGAIFGGFKSKESVPKLVADFMAKKFSLDALITNILPFEKINEGFDLLRSGKSIRTVLTF fold5_WT_idx000080 test +nad+ OCCO MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAAGICRSDEHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRICKNPESNYCLKNDLGNPRGTLQDGTRRFTCSGKPIHHFVGVSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSINPMLLLTGRTWKGAIFGGFKSKESVPKLVADFMAKKFSLDALITNILPFEKINEGFDLLRSGKSIRTVLTF fold5_WT_idx000086 test +1-hexanol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSASIPDIKLSSGHLMPSIGFGCWKLANATAGEQVYQAIKAGYRLFDGAEDYGNEKEVGDGVKRAIDEGLVKREEIFLTSKLWNNYHDPKNVETALNKTLADLKVDYVDLFLIHFPIAFKFVPIEEKYPPGFYCGDGNNFVYEDVPILETWKALEKLVAAGKIKSIGVSNFPGALLLDLLRGATIKPAVLQVEHHPYLQQPKLIEFAQKAGVTITAYSSFGPQSFVEMNQGRALNTPTLFAHDTIKAIAAKYNKTPAEVLLRWAAQRGIAVIPESNLPERLVQNRSFNTFDLTKEDFEEIAKLDIGLRFNDPWDWDNIPIFV fold5_MD_idx000092 test +nad+ CCCCCCCCO MAETAGKPITCRAAVAWEAKKPLVIETIEVAPPRAHEVRIKVLATGVCHTDAYTLDGFDSEGKFPVVLGHEGGGVVESVGEGVSGFKPGDHVIPLYVPQCKECKFCKSPKTNLCQKIRVTQGQGVMPDGSTRFTCKGQTVFHFMGTSTFSEYTVVADISLCKVTESAPLDKVCLLGCGISTGYGAALNTAKVESGSTVAVWGLGAVGLAVIMGAKVAGASRIIGVDINPDKAEIAKKFGMTEFVNPKDHDKPIQQVLVELTDGGLDFTFECIGNVHTMRAALESCHKGWGTSVIIGVAAAGQEISTRPFQLVTGRVWKGTAFGGWKSVDSVPKLVEEYQSGKIQVDEFISHNFPLDKINDSFHLMHAGESIRSVVHF fold5_WT_idx000109 test +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MDSISLRVALNDGNFIPVLGFGTTVPEKVAKDEVIKATKIAIDNGFRHFDSAYLYEVEEEVGQAIRSKIEDGTVKREDIFYTSKLWSTFHRPELVRTCLEKTLKSTQLDYVDLYIIHFPMALQPGDIFAPRDEHGKLLFETVDICDTWEAMEKCKDAGLAKSIGVSNFNCRQLERILNKPGLKYKPVCNQVECHLYLNQSKMLDYCKSKDIILVSYCTLGSSRDKTWVDQKSPVLLDDPVLCAIAKKYKQTPALVALRYQLQRGVVPLIRSFNAKRIKELTQVFEFQLASEDMKALDGLNRNFRYNNAKYFDDHPNHPFTDE fold5_MD_idx000110 test +nad+ CC(C)CO MDLTNKNVIFVAALGGIGLDTSRELVKRNLKNFVILDRVENPTALAELKAINPKVNITFHTYDVTVPVAESKKLLKKIFDQLKTVDILINGAGILDDHQIERTIAINFTGLVNTTTAILDFWDKRKGGPGGIIANICSVTGFNAIHQVPVYSASKAAVVSFTNSLAKLAPITGVTAYSINPGITRTPLVHTFNSWLDVEPRVAELLLSHPTQTSEQCGQNFVKAIEANKNGAIWKLDLGTLEAIEWTKHWDSHI fold5_WT_idx000115 test +nad+ C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 MDSISLRVALNDGNFIPVLGFGTTVPEKVAKDEVIKATKIAIDNGFRHFDSAYLYEVEEEVGQAIRSKIEDGTVKREDIFYTSKLWSTFHRPELVRTCLEKTLKSTQLDYVDLYIIHFPMALQPGDIFFPRDEHGKLLFETVDICDTWEAMEKCKDAGLAKSIGVSNFNCRQLERILNKPGLKYKPVCNQVECHLYLNQSKMLDYCKSKDIILVSYATLGSSRDKTWVDQKSPVLLDDPVLCAIAKKYKQTPALVALRYQLQRGVVPLIRSFNAKRIKELTQVFEFQLASEDMKALDGLNRNFRYNNAKYFDDHPNHPFTDE fold5_MD_idx000118 test +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAGRWNLEGCTALVTGGSRGIGYGIVEELASLGASVYTCSRNQKELNDCLTQWRSKGFKVEASVCDLSSRSERQELMNTVANHFHGKLNILVNNAGIVIHKEAKDYTVEDYSLIMSINFEAAYHLSVLAHPFLKASERGNVVFISSVSGALAVPYVAVYGATKGAMDQLTRCLAFEWAKDNIRVNGVGPGVIATSLVEMTIQDPEQKENLNKLIDRCALRRMGEPKELAAMVAFLCFPAASYVTGQIIYVDGGLMANCGF fold5_MD_idx000132 test +nad+ CCO MSTAGKVIKCKAAVLWEQKKPFSIEEVEVAPPKAHEVRIKMVAAGICRSDDHVVSGTLVAPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFIPQCGKCSVCKHPEGNLCLKNLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLVGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVAALSCCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGAIFGGFKSKDSVPKLVADFMAKKFALDPLITHVLPFEKINEGFDLLRSGKSIRTILTF fold5_WT_idx000134 test +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MLYANPNTESSPVGFRKKYDNFI fold5_WT_idx000157 test +nad+ CCCCCCCCO MANEVIKCKAAVAWEAGKPLSIEEIEVAPPKAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIAVTQGKGLMPDGTSRFTCKGKTILHYMGTSTFSEYTVVADISVAKIDPLAPLDKVCLLGCGISTGYGAAVNTAKLEPGSVCAVFGLGGVGLAVIMGCKVAGASRIIGVDINKDKFARAKEFGATECINPQDFSKPIQEVLIEMTDGGVDYSFECIGNVKVMRAALEACHKGWGVSVVVGVAASGEEIATRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTHNLSFDEINKAFELMHSGKSIRTVVKI fold5_MD_idx000164 test +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAQVVAVSRTREDLDSLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVATLQPFLEVTKEACDTSFNVNFRAVVQVSQIVARGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTPMGRANWSDPHKAKVMLDRIPLGKFAEVENVVDTILFLLSNRSSMTTGSALPVDGGFLAT fold5_WT_idx000165 test +nad+ O=C1CO[C@H](CO)[C@@H](O)[C@@H]1O MNRWGLIGAGTIAREWVIGAIRATGGEVVSMMSTSAERGAAYATENGIGKSVTSVEELVGDPDVDAVYVSTTNELHREQTLAAIRAGKHVLCEKPLAMTLEDAREMVVAAREAGVVLGTNHHLRNAAAHRAMRDAIAEGRIGRPIAARVFHAVYLPPHLQGWRLERPEAGGGVILDITVHDADTLRFVLNDDPAEAVAISHSAGMGKEGVEDGVMGGVRFQSGVIAQFHDAFTTKFAETGFEVHGTEGSLIGRNVMTQKPVGTVTLRNAEGESQLPLDPANLYETALAAFHSAIEGHGQPSATGEDGVWSLATGLAVVKAAATGQAAEIETGL fold5_MD_idx000172 test +retinol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAHVVAVSRTQADLDSLVSECPGVETVCVDLADWEATEQALSSVGPVDLLVNNAAVALLQPFLEVTKEAFDMSFNVNLRAVIQVSQIVARGMIARGAPGAIVNVSSQASQRALANHSVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTSMGRTNWSDPHKAKVMLDRIPLGKFAEVENVVDAILFLLSHRSNMTTGSTLPVDGGFLVT fold5_WT_idx000196 test +nad+ N[C@@H](CO)C(=O)O MKQIAFIGLGHMGAPMATNLLKAGYLLNVFDLVQSAVDGLVAAGASAARSARDAVQGADVVISMLPASQHVEGLYLDDDGLLAHIAPGTLVLECSAIAPTSARKIHAAARERGLAMLDAPVSGGTAGAAAGTLTFMVGGDAEALEKARPLFEAMGRNIFHAGPDGAGQVAKVCNNQLLAVLMIGTAEAMALGVANGLEAKVLAEIMRRSSGGNWALEVYNPWPGVMENAPASRDYSGGFMAQLMAKDLGLAQEAAQASASSTPMGSLALSLYRLLLKQGYAERDFSVVQKLFDPTQGQ fold5_MD_idx000201 test +nad+ N[C@@H](CO)C(=O)O MKQIAFIGLGHMGAPMATNLLKAGYLLNVFDLVQSAVDGLVAAGASAARSARDAVQGADVVISMLPASQHVEGLYLDDDGLLAHIAPGTLVLECSTIAPTSARKIHAAARERGLAMLDAPVAGGTAGAAAGTLTFMVGGDAEALEKARPLFEAMGRNIFHAGPDGAGQVAKVCNNQLLAVLMIGTAEAMALGVANGLEAKVLAEIMRRSSGGNWALEVYNPWPGVMENAPASRDYSGGFMAQLMAKDLGLAQEAAQASASSTPMGSLALSLYRLLLKQGYAERDFSVVQKLFDPTQGQ fold5_MD_idx000202 test +nad+ O=C(CO)CO MELFLAGRRVLVTGAGKGIGRGTVQALHATGARVVAVSRTQADLDSLVRECPGIEPVCVDLGDWEATERALGSVGPVDLLVNNAAVALLQPFLEVTKEAFDRSFEVNLRAVIQVSQIVARGLIARGVPGAIVNVSSQCSQRAVTNHSVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTSMGQATWSDPHKAKTMLNRIPLGKFAEVEHVVNAILFLLSDRSGMTTGSTLPVEGGFWAC fold5_WT_idx000203 test +nad+ N[C@@H](CO)C(=O)O MKQIAFIGLGHMGAPMATNLLKAGYLLNVFDLVQSAVDGLVAAGASAARSARDAVQGADVVISMLPASQHVEGLYLDDDGLLAHIAPGTLVLECSTIAPTSARKIHAAARERGLAMLDAPVSGGTAGAAAGTLTFMVGGDAEALEKARPLFEAMGRNIFHAGPDGAGQVAKVCNAQLLAVLMIGTAEAMALGVANGLEAKVLAEIMRRSSGGNWALEVYNPWPGVMENAPASRDYSGGFMAQLMAKDLGLAQEAAQASASSTPMGSLALSLYRLLLKQGYAERDFSVVQKLFDPTQGQ fold5_MD_idx000203 test +11-cis-retinol [Mg+2] MLSRLRVVSTTCTLACRHLHIKEKGKPLMLNPRTNKGMAFTLQERQMLGLQGLLPPKIETQDIQALRFHRNLKKMTSPLEKYIYIMGIQERNEKLFYRILQKDIESLMPIVYTPTVGLACSQYGHIFRRPKGLFISISDRGHVRSIVDNWPENHVKAVVVTDGERILGLGDLGVYGMGIPVGKLCLYTACAGIRPDRCLPVCIDVGTDNIALLKDPFYMGLYQKRDRTQQYDDLIDEFMKAITDRYGRNTLIQFEDFGNHNAFRFLRKYREKYCTFNDDIQGTAAVALAGLLAAQKVISKPISEHKILFLGAGEAALGIANLIVMSMVENGLSEQEAQKKIWMFDKYGLLVKGRKAKIDSYQEPFTHSAPESIPDTFEDAVNILKPSTIIGVAGAGRLFTPDVIRAMASINERPVIFALSNPTAQAECTAEEAYTLTEGRCLFASGSPFGPVKLTDGRVFTPGQGNNVYIFPGVALAVILCNTRHISDSVFLEAAKALTSQLTDEELAQGRLYPPLANIQEVSINIAIKVTEYLYANKMAFRYPEPEDKAKYVKERTWRSEYDSLLPDVYEWPESASSPPVITE fold5_MD_idx000209 test +all-trans-retinal O=C[C@H](O)[C@H](O)CO MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVALLQPFLEVTKEACDTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT fold5_WT_idx000211 test +all-trans-retinal O=C[C@H](O)[C@H](O)CO MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT fold5_WT_idx000214 test +all-trans-retinal N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MLSTRTAAVAASASPASPWKLGGRSEGGASCDGCRTYRNTLRRRAAPAKVRALPPRRVDAVAMVSNAETETEKEQEEAAAASEELPVMPWATSVASGYTLLRDPHHNKGLAFTEEERDGHYLRGLLPPAVLSQELQIKKFMNTLRQYQTPLQRYIAMMNLQETDERLFYKLLIDNVVELLPFVYTPTVGEACQKYGSIFGRPQGLYVSLKDKGKVLEVLRNWPHRNIQVICVTDGERILGLGDLGCQGMGIPVGKLALYTALGGVDPSVCLPITIDVGTNNEFLLNDEFYIGLRQKRATGEEYDELIEEFMSAVKQFYGEKVLIQFEDFANHNAFDLLEKYSKSHLVFNDDIQGTASVVLAGLLAALKMVGGTLAEQTYLFLGAGEGGTGIAELIALEISKQTNAPIEECRKKVWLVDSKGLIVDSRKGSLQPFKKPWAHEHEPLKTLYDAVQSIKPTVLIGTSGVGRTFTKEIIEAMSSFNERPIIFSLSNPTSHSECTAEQAYTWSQGRSIFASGSPFAPVEYEGKTFVPGQSNNAYIFPGLGLGLVISGAVRVHEDMLLAASKALADQATQDNFEKGSIFPPFTSIRKISAHIAAAVAGKAYELGLATRLPPPSDLVKYAENCMYTPVYRNYR fold5_MD_idx000214 test +9-cis-retinal O=C[C@@H](O)[C@H](O)CO MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAQVVAVSRTREDLDSLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVATLQPFLEVTKEACDTSFNVNFRAVVQVSQIVARGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTPMGRANWSDPHKAKVMLDRIPLGKFAEVENVVDTILFLLSNRSSMTTGSALPVDGGFLAT fold5_WT_idx000217 test +9-cis-retinal O=C[C@@H](O)[C@H](O)CO MELFLAGRRVLVTGAGKGIGRGTVQALHATGARVVAVSRTQADLDSLVRECPGIEPVCVDLGDWEATERALGSVGPVDLLVNNAAVALLQPFLEVTKEAFDRSFEVNLRAVIQVSQIVARGLIARGVPGAIVNVSSQCSQRAVTNHSVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTSMGQATWSDPHKAKTMLNRIPLGKFAEVEHVVNAILFLLSDRSGMTTGSTLPVEGGFWAC fold5_WT_idx000220 test +nadh O=C[C@H](O)[C@@H](O)CO MELFLAGRRVLVTGAGKGIGRGTVQALHATGARVVAVSRTQADLDSLVRECPGIEPVCVDLGDWEATERALGSVGPVDLLVNNAAVALLQPFLEVTKEAFDRSFEVNLRAVIQVSQIVARGLIARGVPGAIVNVSSQCSQRAVTNHSVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTSMGQATWSDPHKAKTMLNRIPLGKFAEVEHVVNAILFLLSDRSGMTTGSTLPVEGGFWAC fold5_WT_idx000225 test +nadh N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKKGYEVLRDPHLNKGMAFTLEERQQLNIHGLLPPCFLGQDAQVYSILKNFERLTSDLDRYILLMSLQDRNEKLFYKVLTSDIERFMPIVYTPTVGLACQHYGLAFRRPRGLFITIHDRGHIATMLQSWPESVIKAIVVTDGERILGLGDLGCYGMGIPVGKLALYTACGGVKPHQCLPVMLDVGTDNETLLKDPLYIGLRHKRIRGQAYDDLLDEFMEAVTSRYGMNCLIQFEDFANANAFRLLHKYRNKYCTFNDDIQGTASVAVAGLLAALRITKNRLSDHTVLFQGAGEAALGIANLIVMAMQKEGVSKEEAIKRIWMVDSKGLIVKGRASLTPEKEHFAHEHCEMKNLEDIVKDIKPTVLIGVAAIGGAFTQQILQDMAAFNKRPIIFALSNPTSKAECTAEQLYKYTEGRGIFASGSPFDPVTLPSGQTLYPGQGNNSYVFPGVALGVISCGLKHIGNDVFLTTAEVIAQEVSEENLQEGRLYPPLVTIQQVSLKIAVRIAKEAYRNNTASTYPQPEDLEAFIRSQVYSTDYNCFVADSYTWPEEAMKVKL fold5_MD_idx000226 test +ethanol O=C(CO)[C@@H](O)[C@H](O)CO MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT fold5_WT_idx000234 test +ethanol OC[C@@H](O)[C@H](O)CO MELFLAGRRVLVTGAGKGIGRGTVQALHATGARVVAVSRTQADLDSLVRECPGIEPVCVDLGDWEATERALGSVGPVDLLVNNAAVALLQPFLEVTKEAFDRSFEVNLRAVIQVSQIVARGLIARGVPGAIVNVSSQCSQRAVTNHSVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTSMGQATWSDPHKAKTMLNRIPLGKFAEVEHVVNAILFLLSDRSGMTTGSTLPVEGGFWAC fold5_WT_idx000243 test +ethanol O=C(O)CC(C(=O)O)C(O)C(=O)O MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFCENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM fold5_MD_idx000244 test +ethanol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVALLQPFLEVTKEACDTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT fold5_WT_idx000250 test +ethanol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGRHDYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL fold5_MD_idx000252 test +ethanol O=C(O)CC(C(=O)O)C(O)C(=O)O MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGWHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL fold5_MD_idx000261 test +ethanol O=C(O)CCC(=O)C(=O)O MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGNHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL fold5_MD_idx000266 test +retinol OC[C@@H](O)C(O)[C@H](O)CO AKPAAENLSLVVHGPGDLRLENYPIPEPGPNEVLLKMHSVGICGSDVHYWQGRIGDFVVKKPMVLGHEASGTVVKVGSLVRHLQPGDRVAIQPGAPRQTDEFCKIGRYNLSPTIFFCATPPDDGNLCRFYKHNANFCYKLPDNVTFEEGALIEPLSVGIHACRRAGVTLGNKVLVCGAGPIGLVNLLAAKAMGAAQVVVTDLSASRLSKAKEVGADFILEISNESPEEIAKKVEGLLGSKPEVTIECTGVETSIQAGIYATHSGGTLVLVGLGSEMTSVPLVHAATREVDIKGVFRYCNTWPMAISMLASKSVNVKPLVTHRFPLEKALEAFETSKKGLGLKVMIKCDPSDQNP fold5_WT_idx000291 test +4-oxoretinal O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MQIGLVGLGRMGLNLALNMLDHGHEVIGYAITRATVDKAAAQGVKGTCSLEEMVGKLVAPRLVWLMIPAGKAVDEVIEQLVPSLAPGDIIVDGGNSHYRDTLRRYKFLKARGIRFADSGTSGGVEGARHGACCMVGAEDEVFAYLEPLFKDITVPGGYLHTGPPGSGHYVKMVHNGIEYGMMQAIGEGMEVLASAPFKLDLKEVARVWRHGSVIRGWLMDLMENALAKDNTLDGIKDIAYSSGEGLWTVEEALRLKVPAPVITAALVMRYRSEQEESFATKVVAALRHEFGGHDVARK fold5_MD_idx000300 test +ethanol C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO MAFMKKYLLPILGLFMAYYYYSANEEFRPEMLQGKKVIVTGASKGIGREMAYHLAKMGAHVVVTARSKETLQKVVSHCLELGAASAHYIAGTMEDMTFAEQFVAQAGKLMGGLDMLILNHITNTSLNLFHDDIHHVRKSMEVNFLSYVVLTVAALPMLKQSNGSIVVVSSLAGKVAYPMVAAYSASKFALDGFFSSIRKEYSVSRVNVSITLCVLGLIDTETAMKAVSGIVHMQAAPKEECALEIIKGGALRQEEVYYDSSLWTTLLIRNPCRKILEFLYSTSYNMDRFINK fold5_WT_idx000314 test +nad+ CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEATKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAVEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY fold5_WT_idx000321 test +nad+ CC(=O)C(C)(O)C(=O)O MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKEAIAEKDASWRKATENGFKVGTYEELIPQADLVINLTPDKQHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG fold5_MD_idx000327 test +nad+ CC(=O)C(C)(O)C(=O)O MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALQKEAIAEKRASWRKATENGFKVGTYEELIPQADLVINLTPDKQHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG fold5_MD_idx000331 test +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSQARPATVLGAMEMGRRMDVTSSSASVRAFLQRGHTEIDTAFMYANGQSETILGDLGLGLGRSGCKVKIATKAAPMFGKTLKPADVRFQLETSLKRLQCPRVDLFYLHFPDHGTPIEETLQACHQLHQEGKFVELGLSNYVSWEVAEICTLCKKNGWIMPTVYQGMYNAITRQVETELFPCLRHFGLRFYAFNPLAGGLLTGRYKYQDKDGKNPESRFFGNPFSQLYMDRYWKEEHFNGIALVEKALKTTYGPTAPSMISAAVRWMYHHSQLKGTQGDAVILGMSSLEQLEQNLALVEEGPLEPAVVDAFDQAWNLVAHECPNYFR fold5_MD_idx000340 test +nad+ Cc1ccc(O)c(N)c1 MSKTQEFRPLTLPPKLSLSDFNEFIQDIIRIVGSENVEVISSKDQIVDGSYMKPTHTHDPHHVMDQDYFLASAIVAPRNVADVQSIVGLANKFSFPLWPISIGRNSGYGGAAPRVSGSVVLDMGKNMNRVLEVNVEGAYCVVEPGVTYHDLHNYLEANNLRDKLWLDVPDLGGGSVLGNAVERGVGYTPYGDHWMMHSGMEVVLANGELLRTGMGALPDPKRPETMGLKPEDQPWSKIAHLFPYGFGPYIDGLFSQSNMGIVTKIGIWLMPNPRGYQSYLITLPKDGDLKQAVDIIRPLRLGMALQNVPTIRHILLDAAVLGDKRSYSSRTEPLSDEELDKIAKQLNLGRWNFYGALYGPEPIRRVLWETIKDAFSAIPGVKFYFPEDTPENSVLRVRDKTMQGIPTYDELKWIDWLPNGAHLFFSPIAKVSGEDAMMQYAVTKKRCQEAGLDFIGTFTVGMREMHHIVCIVFNKKDLIQKRKVQWLMRTLIDDCAANGWGGYRTHLAFMDQIMETYNWNNSSFLRFNEVLKNAVDPNGIIAPGKSGVWPSQYSHVTWKL fold5_MD_idx000346 test +nad+ Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C MSKTQEFRPLTLPPKLSLSDFNEFIQDIIRIVGSENVEVISSKDQIVDGSYMKPTHTHDPTHVMDQDYFLASAIVAPRNVADVQSIVGLANKFSFPLWPISIGRNSGYGGAAPRVSGSVVLDMGKNMNRVLEVNVEGAYCVVEPGVTYHDLHNYLEANNLRDKLWLDVPDLGGGSVLGNAVERGVGYTPYGDHWMMHSGMEVVLANGELLRTGMGALPDPKRPETMGLKPEDQPWSKIAHLFPYGFGPYIDGLFSQSNMGIVTKIGIWLMPNPRGYQSYLITLPKDGDLKQAVDIIRPLRLGMALQNVPTIRHILLDAAVLGDKRSYSSRTEPLSDEELDKIAKQLNLGRWNFYGALYGPEPIRRVLWETIKDAFSAIPGVKFYFPEDTPENSVLRVRDKTMQGIPTYDELKWIDWLPNGAHLFFSPIAKVSGEDAMMQYAVTKKRCQEAGLDFIGTFTVGMREMHHIVCIVFNKKDLIQKRKVQWLMRTLIDDCAANGWGEYRTHLAFMDQIMETYNWNNSSFLRFNEVLKNAVDPNGIIAPGKSGVWPSQYSHVTWKL fold5_MD_idx000349 test +nad+ OC1OC[C@H](O)[C@H](O)[C@H]1O MASGNPYTLKWGIMATGGIAETFCKDLLCNPAIRGADDVRHEIVAVASSSSSKRAEEFLQRIDGAFDAKTYGSYPELVADPNVDIVYVATPHSHHFQNTMLALEAGKNVLCEKAFTVTAAQARKLVETAKAKKLFLMEAVWTRYFPLSIKIRELIAAGEIGTVFRTIADLSINANSEQGQALKFADSHRMVNPDLAGGATLDLGVYPLTWVFQTLYHLQPEEDKEAPTVVASSNKYTTGADENTAIICSFPRHNSIGIASTTMRADTDPEKDTIPAVRIQGSKGEIQVFFPTYRPLKYKVVKTNGEAQTVDCPIPGDPARKGSGHGMFWEADECARCLRDGKLESATLPWKESIVIMETMEEALRQGGVTYPELITTDVYDPKSPLNTGNQ fold5_WT_idx000350 test +nad+ CC(C)=CCC/C(C)=C/CO MAKSPETEHPVKALGWAATDNSGTFSPFNFSRRATGERDVQFRVLYCGVCHSDLHMVKNEWGVTHYPIVPGHEIVGIVTEVGSKVEKVKIGDKVGVGVLVGSCRQCDQCSNDLENYCYKQILTYGAPYLDGTIARGGYSDIMVADEHFIIRWPENFPLDAGAPLLCAGITTYSPLKYFGLDKPGLRVGVNGLGGLGHVAVKFAKAFGTKVTVISTSLSKKEEAMQHLGVDEFVVSTDPQQMQAAVGTLDGIIDTVSAPHPIVPLLSLLKPHGKLIVVGLPDKPLQLPVFPLIQGRRTIAGSGIGGLKETQEMIDFAAKNNIVADVEVIPIDYINTAMDRLLKSDVKYRFVIDVEKSLKPQ fold5_WT_idx000351 test +nad+ OC/C=C/c1ccccc1 MAKSPETEHPVKALGWAATDNSGTFSPFNFSRRATGERDVQFRVLYCGVCHSDLHMVKNEWGVTHYPIVPGHEIVGIVTEVGSKVEKVKIGDKVGVGVLVGSCRQCDQCSNDLENYCYKQILTYGAPYLDGTIARGGYSDIMVADEHFIIRWPENFPLDAGAPLLCAGITTYSPLKYFGLDKPGLRVGVNGLGGLGHVAVKFAKAFGTKVTVISTSLSKKEEAMQHLGVDEFVVSTDPQQMQAAVGTLDGIIDTVSAPHPIVPLLSLLKPHGKLIVVGLPDKPLQLPVFPLIQGRRTIAGSGIGGLKETQEMIDFAAKNNIVADVEVIPIDYINTAMDRLLKSDVKYRFVIDVEKSLKPQ fold5_WT_idx000353 test +1-hexanol CC(C)CC(O)C(=O)O MSQNLFNVEDYRKLRQKRLPKMVYDYLEGGAEDEYGVKHNRDVFQQWRFKPKRLVDVSRRSLQAEVLGKRQSMPLLIGPTALNGALWPKGDLALARAATKAGIPFVLSTASNMSIEDLARQCDGDLWFQLYVIHREIAQGMVLKALHTGYTTLVLTTDVAVNGYRERDLHNRFKIPMSYSAKVVLDGCLHPRWSLDFVRHGMPQLANFVSSQTSSLEMQAALMSRQMDASFNWEALRWLRDLWPHKLLVKGLLSAEDADRCIAEGADGVILSNHGGRQLDCAISPMEVLAQSVAKTGKPVLIDSGFRRGSDIVKALALGAEAVLLGRATLYGLAARGETGVDEVLTLLKADIDRTLAQIGCPDITSLSPDYLQNEGVTNTAPVDHLIGKGTHA fold5_MD_idx000360 test +cyclohexanol CCCC(O)C(=O)[O-] MSQNLFNVEDYRKLRQKRLPKMVYDYLEGGAEDEYGVKHNRDVFQQWRFKPKRLVDVSRRSLQAEVLGKRQSMPLLIGPTALNGALWPKGDLALARAATKAGIPFVLSTASNMSIEDLARQCDGDLWFQLYVIHREIAQGMVLKALHTGYTTLVLTTDVAVNGYRERDLHNRFKIPMSYSAKVVLDGCLHPRWSLDFVRHGMPQLANFVSSQTSSLEMQAALMSRQMDASFNWEALRWLRDLWPHKLLVKGLLSAEDADRCIAEGADGVILSNHGGRQLDCAISPMEVLAQSVAKTGKPVLIDSGFRRGSDIVKALALGAEAVLLGRATLYGLAARGETGVDEVLTLLKADIDRTLAQIGCPDITSLSPDYLQNEGVTNTAPVDHLIGKGTHA fold5_MD_idx000363 test +cyclohexanol CNC(=N)N.Cl MSQNLFNVEDYRKLRQKRLPKMVYDYLEGGAEDEYGVKHNRDVFQQWRFKPKRLVDVSRRSLQAEVLGKRQSMPLLIGPTGLNGALWPKGDLALARAATKAGIPFVLSTASNMSIEDLARQCDGDLWFQLYVIHREIAQGMVLKALHTGYTTLVLTTDVAVNGYKERDLHNRFKIPMSYSAKVVLDGCLHPRWSLDFVRHGMPQLANFVSSQTSSLEMQAALMSRQMDASFNWEALRWLRDLWPHKLLVKGLLSAEDADRCIAEGADGVILSNHGGGQLDCAISPMEVLAQSVAKTGKPVLIDSGFRRGSDIVKALALGAEAVLLGRATLYGLAARGETGVDEVLTLLKADIDRTLAQIGCPDITSLSPDYLQNEGVTNTAPVDHLIGKGTHA fold5_MD_idx000365 test +methanol COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVALLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDPHK fold5_MD_idx000373 test +glycol CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFKVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDPHK fold5_MD_idx000392 test +glycol CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVFDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDPHK fold5_MD_idx000397 test +glycol COc1cccc(OC)c1O MGALDRRGFNRRVLLGGAAVATSLSLAPEARSDAGPAQAAPGGEVRRIKLYAERLADGQMGYGLEKGRATIPGPLIELNEGDTLHIEFENTMDVRASLHVHGLDYEVSSDGTTLNKSDVEPGGTRTYTWRTHAPGRRSDGTWRAGSAGYWHYHDHVVGTEHGTGGIRKGLYGPVIVRRKGDVLPDATHTIVFNDMLINNRPAHSGPNFEATVGDRVEFVMITHGEYYHTFHMHGHRWADNRTGMLTGPDDPSQVVDNKIVGPADSFGFQVIAGEGVGAGAWMYHCHVQSHSDLGMVGLFLVKKTDGTIPGYEPHEHSGQRAEHHH fold5_MD_idx000399 test +glycol O=CC(O)CO MAASCVLLHTGQKMPLIGLGTWKSEPGQVKAAVKYALSVGYRHIDCAAIYGNEPEIGEALKEDVGPGKAVPREELFVTSKLWNTKHHPEDVEPALRKTLADLQLEYLDLYLMHWPYAFERGDNPFPKNADGTICYDSTHYKETWKALEALVAKGLVQALGLSNFNSRQIDDILSVASVRPAVLQVECHPYLAQNELIAHCQARGLEVTAYSPLGSSDRAWRDPDEPVLLEEPVVLALAEKYGRSPAQILLRWQVQRKVICIPKSITPSRILQNIKVFDFTFSPEEMKQLNALNKNWRYIVPMLTVDGKRVPRDAGHPLYPFNDPY fold5_WT_idx000401 test +glycol C[C@@H](O)C=O MAASCVLLHTGQKMPLIGLGTWKSEPGQVKAAVKYALSVGYRHIDCAAIYGNEPEIGEALKEDVGPGKAVPREELFVTSKLWNTKHHPEDVEPALRKTLADLQLEYLDLYLMHWPYAFERGDNPFPKNADGTICYDSTHYKETWKALEALVAKGLVQALGLSNFNSRQIDDILSVASVRPAVLQVECHPYLAQNELIAHCQARGLEVTAYSPLGSSDRAWRDPDEPVLLEEPVVLALAEKYGRSPAQILLRWQVQRKVICIPKSITPSRILQNIKVFDFTFSPEEMKQLNALNKNWRYIVPMLTVDGKRVPRDAGHPLYPFNDPY fold5_WT_idx000404 test +16-hydroxyhexadecanoic acid CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MDRRGFNRRVLLGGAAAATSLSIAPEVAGAAPAAKGITARTAPAGGEVRHLKMYAEKLADGQMGYGFEKGKASVPGPLIEVNEGDTLHIEFTNTMDVRASLHVHGLDYEISSDGTAMNKSDVEPGGTRTYTWRTHKPGRRDDGTWRPGSAGYWHYHDHVVGTEHGTGGIRNGLYGPVIVRRKGDVLPDATHTIVFNDMTINNRKPHTGPDFEATVGDRVEIVMITHGEYYHTFHMHGHRWADNRTGILTGPDDPSRVIDNKITGPADSFGFQIIAGEGVGAGAWMYHCHVQSHSDMGFVGLFLVKKPDGTIPGYEPHEHGGATAKSGESGEPTGGAAAHEHEH fold5_MD_idx000419 test +16-hydroxyhexadecanoic acid O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O MADYLISGGTSYVPDDGLTAQQLFNCGDGLTYNDFLILPGYIDFTADQVDLTSALTKKITLKTPLVSSPMDTVTEAGMAIAMALTGGIGFIHHNCTPEFQANEVRKVKKYEQGFITDPVVLSPKDRVRDVFEAKARHGFCGIPITDTGRMGSRLVGIISSRDIDFLKEEEHDCFLEEIMTKREDLVVAPAGITLKEANEILQRSKKGKLPIVNEDDELVAIIARTDLKKNRDYPLASKDAKKQLLCGAAIGTHEDDKYRLDLLAQAGVDVVVLDSSQGNSIFQINMIKYIKDKYPNLQVIGGNVVTAAQAKNLIDAGVDALRVGMGSGSICITQEVLACGRPQATAVYKVSEYARRFGVPVIADGGIQNVGHIAKALALGASTVMMGSLLAATTEAPGEYFFSDGIRLKKYRGMGSLDAMDKHLSSQNRYFSEADKIKVAQGVSGAVQDKGSIHKFVPYLIAGIQHSCQDIGAKSLTQVRAMMYSGELKFEKRTSSAQVEGGVHSLHSYEKRLF fold5_WT_idx000432 test +benzyl alcohol COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O MGALDRRGFNRRVLLGGAAVATSLSLAPEARSDAGPAQAAPGGEVRRIKLYAERLADGQMGYGLEKGRATIPGPLIELNEGDTLHIEFENTMDVRASLHVHGLDYEVSSDGTTLNKSDVEPGGTRTYTWRTHAPGRRSDGTWRAGSAGYWHYHDHVVGTEHGTGGIRKGLYGPVIVRRKGDVLPDATHTIVFNDALINNRPAHSGPNFEATVGDRVEFVMITHGEYYHTFHMHGHRWADNRTGMLTGPDDPSQVVDNKIVGPADSFGFQVIAGEGVGAGAWMYHCHNQSHSDGGLVGLFLVKKTDGTIPGYEPHEHSGQRAEHHH fold5_MD_idx000436 test +benzyl alcohol CC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MGTKNIGKGLTFEDILLVPNYSEVLPREVSLETKLTKNVSLKIPLISSAMDTVTEHLMAVGMARLGGIGIIHKNMDMESQVNEVLKVKNWISNLEKNESTPDQNLDKESTDGKDTKSNNNIDAYSNENLDNKGRLRVGAAIGVNEIERAKLLVEAGVDVIVLDSAHGHSLNIIRTLKEIKSKMNIDVIVGNVVTEEATKELIENGADGIKVGIGPGSICTTRIVAGVGVPQITAIEKCSSVASKFGIPIIADGGIRYSGDIGKALAVGASSVMIGSILAGTEESPGEKELIGDTVYKYYRGMGSVGAMKSGSGDRYFQEKRPENKMVPEGIEGRVKYKGEMEGVVYQLVGGLRSCMGYLGSASIEELWKKSSYVEITTSGLRESHVHDVEIVKEVMNYSK fold5_WT_idx000440 test +benzyl alcohol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MPNKITKEALTFDDVSLIPRKSSVLPSEVSLKTQLTKNISLNIPFLSSAMDTVTESQMAIAIAKEGGIGIIHKNMSIEAQRKEIEKVKTYKFQKTINTNGDTNEQKPEIFTAKQHLEKSDAYKNAEHKEDFPNACKDLNNKLRVGAAVSIDIDTIERVEELVKAHVDILVIDSAHGHSTRIIELIKKIKTKYPNLDLIAGNIVTKEAALDLISVGADCLKVGIGPGSICTTRIVAGVGVPQITAICDVYEACNNTNICIIADGGIRFSGDVVKAIAAGADSVMIGNLFAGTKESPSEEIIYNGKKFKSYVGMGSISAMKRGSKSRYFQLENNEPKKLVPEGIEGMVPYSGKLKDILTQLKGGLMSGMGYLGAATISDLKINSKFVKISHSSLKESHPHDVFSIT fold5_WT_idx000442 test +benzyl alcohol CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MDRRGFNRRVLLGGVAATTSLSIAPEAVSAPESAGTAAAAGAAPAGGEVRRVTMYAERLAGGQMGYGLEKGKASIPGPLIELNEGDTLHVEFENTMDVPVSLHVHGLDYEISSDGTKQNKSHVEPGGTRTYTWRTHEPGRRADGTWRAGSAGYWHYHDHVVGTEHGTGGARNGLYGPVIVRRKGDVLPDATHTIVFNDMTINNRPAHTGPNFEATVGDRVEIVMITHGEYYHTFHMHGHRWADNRTGMLTGPDDPSQVIDNKICGPADSFGFQIIAGEGVGAGAWMYHCHVQSHSDMGMVGLFLVKKPDGTIPGYDPQEHAH fold5_MD_idx000443 test +benzyl alcohol CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MNLEKFVDELPIPEVAEPVKKNPRQTYYEIAMEEVFLKVHSDLPPTKLWTYNGGLPGPTIKANRNEKVKVKWMNKLPLKHFLPVDHTIHAGHHDEPEVKTVVHLHGGVTPASSDGYPEAWFSRDFEATGPFFEREVYEYPNHQQACTLWYHDHAMALTRLNVYAGLAGFYLISDAFEKSLELPKDEYDIPLMIMDRTFQEDGALFYPSRPNNTPEDSDLPDPSIVPFFCGETILVNGKVWPYLEVEPRKYRFRILNASNTRTYELHLDNDATILQIGSDGGFLPRPVHHQSFSIAPAERFDVIIDFSAYENQTIVLKNKAGCGQEVNPETDANIMQFKVTRPLKGRAAKTLRPIFKPLPPLRPSRADNERTLTLTGTQDKYGRPILLLDNQFWNDPVTENPRLGSVEVWNIVNPTRGTHPIHLHLVQFRVIDRRPFDTDIYASTGEIVYTGPNEAPPLHEQGYKDTIQAHAGEVIRIIARFVPYSGRYVWHCHILEHEDYDMMRPMDIIQ fold5_MD_idx000447 test +benzyl alcohol CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MNLEKFVDELPIPEVAEPVKKNPRQTYYEIAMEEVFLKVHSDLPPTKLWTYNGGLPGPTIKANRNEKVKVKWMNKLPLKHFLPVDHTIHAGHHDEPEVKTVVHLHGGVTPASSDGYPEAWFSRDFEATGPFFEREVYEYPNHQQACTLWYHDHAMALTRLNVYAGLAGFYLISDAFEKSLELPKDEYDIPLMIMDRTFQEDGALFYPSRPNNTPEDSDLPDPSIVPFFCGETILVNGKVWPYLEVEPRKYRFRILNASNTRTYELHLDNDATILQIGSDGGFLPRPVHHQSFSIAPAERFDVIIDFSAYENQTIVLKNKAGCGQEVNPETDANIMQFKVTRPLKGRAAKTLRPIFKPLPPLRPSRADNERTLTLTGTQDKYGRPILLLDNQFWNDPVTENPRLGSVEVWNIVNPDRGTHPIHLHLVQFRVIDRRPFDTDIYASTGEIVYTGPNEAPPLHEQGYKDTIQAHAGEVIRIIARFVPYSGRYVWHCHILEHEDYDMMRPMDIIQ fold5_MD_idx000448 test +benzyl alcohol C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2O MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY fold5_WT_idx000449 test +benzyl alcohol Nc1c(N=Nc2ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc2)c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3)c([O-])c12.[Na+].[Na+].[Na+].[Na+] MNLEKFVDELPIPEVAEPVKKNPRQTYYEIAMEEVFLKVHSDLPPTKLWTYNGGLPGPTIKANRNEKVKVKWMNKLPLKHFLPVDHTIHAGHHDEPEVKTVVHLHGGVTPASSDGYPEAWFSRDFEATGPFFEREVYEYPNHQQACTLWYHDHAMALTRLNVYAGLAGFYLISDAFEKSLELPKDEYDIPLMIMDRTFQEDGALFYPSRPNNTPEDSDLPDPSIVPFFCGETILVNGKVWPYLEVEPRKYRFRILNASNTRTYELHLDNDATILQIGSDGGFLPRPVHHQSFSIAPAERFDVIIDFSAYENQTIVLKNKAGCGQEVNPETDANIMQFKVTRPLKGRAAKTLRPIFKPLPPLRPSRADNERTLTLTGTQDKYGRPILLLDNQFWNDPVTENPRLGSVEVWNIVNPDRGTHPIHLHLVQFRVIDRRPFDTDIYQSTGEIVYTGPNEAPPLHEQGYKDTIQAHAGEVIRIIARFVPYSGRYVWHCHILEHEDYDMMRPMDIIQ fold5_MD_idx000450 test +glycol CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY fold5_WT_idx000454 test +glycol C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)CC[C@@H]12 MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY fold5_WT_idx000456 test +ethanol [Br-] MGSVTPIPLPKIDEPEEYNTNYILFWNHVGLELNRVTHTVGGPLTGPPLSARALGMLHLAIHDAYFSICPPTDFTTFLSPDTENAAYRLPSPNGANDARQAVAGAALKMLSSLYMKPVEQPNPNPGANISDNAYAQLGLVLDRSVLEAPGGVDRESASFMFGEDVADVFFALLNDPRGASQEGYHPTPGRYKFDDEPTHPVVLIPVDPNNPNGPKMPFRQYHAPFYGKTTKRFATQSEHFLADPPGLRSNADETAEYDDAVRVAIAMGGAQALNSTKRSPWQTAQGLYWAYDGSNLIGTPPRFYNQIVRRIAVTYKKEEDLANSEVNNADFARLFALVDVACTDAGIFSWKEKWEFEFWRPLSGVRDDGRPDHGDPFWLTLGAPATNTNDIPFKPPFPAYPAGHATFGGAVFQMVRRYYNGRVGTWKDDEPDNIAIDMMISEELNGVNRDLRQPYDPTAPIEDQPGIVRTRIVRHFDSAWELMFENAISRIFLGVHWRFDAAAARDILIPTTTKDVYAVDNNGATVFQNVEDIRYTTRGTREDPEGLFPIGGVPLGIEIADEIFNNGLKPTPPEIQPMPQETPVQKPVGQQPVKGMWEEEQAPVVKEAP fold5_MD_idx000465 test +ethanol O=C1C(=O)c2ccccc2-c2ccccc21 MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY fold5_WT_idx000468 test +ethanol OC1OC[C@@H](O)[C@H](O)[C@H]1O MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF fold5_WT_idx000477 test +ethanol OC1OC[C@@H](O)[C@H](O)[C@@H]1O MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF fold5_WT_idx000478 test +1-octanol O=C(O)CCc1cccc([O-])c1O MHAYLHCLSHSPLVGYVDPAQEVLDEVNGVIASARERIAAFSPELVVLFAPDHYNGFFYDVMPPFCLGVGATAIGDFGSAAGELPVPVELAEACAHAVMKSGIDLAVSYCMQVDHGFAQPLEFLLGGLDKVPVLPVFINGVATPLPGFQRTRMLGEAIGRFTSTLNKRVLFLGSGGLSHQAPVPELAKADAHMRDRLLGSGKDLPASERELRQQRVISAAEKFVEDQRTLHPLNPIWDNQFMTLLEQGRIQELDAVSNEELSAIAGKSTHEIKTWVAAFAAISAFGNWRSEGRYYRPIPEWIAGFGSLSARTEN fold5_MD_idx000488 test +1-octanol O=CC(=O)c1ccccc1 MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF fold5_WT_idx000490 test +1-hexanol Cc1ccc(C=O)cc1 MSASIPDIKLSSGHLMPSIGFGCWKLANATAGEQVYQAIKAGYRLFDGAEDYGNEKEVGDGVKRAIDEGLVKREEIFLTSKLWNNYHDPKNVETALNKTLADLKVDYVDLFLIHFPIAFKFVPIEEKYPPGFYCGDGNNFVYEDVPILETWKALEKLVAAGKIKSIGVSNFPGALLLDLLRGATIKPAVLQVEHHPYLQQPKLIEFAQKAGVTITAYSSFGPQSFVEMNQGRALNTPTLFAHDTIKAIAAKYNKTPAEVLLRWAAQRGIAVIPKSNLPERLVQNRSFNTFDLTKEDFEEIAKLDIGLRFNDPWDWDNIPIFV fold5_WT_idx000508 test +1-hexanol O=C(O)C(=O)Cc1c[nH]c2ccccc12 MYDHFNSPSIDILYDYGPFLKKCEMTGGIGSYSAGTPTPRVAIVGAGISGLVAATELLRAGVKDVVLYESRDRIGGRVWSQVFDQTRPRYIAEMGAMKFPPSATGLFHYLKKFGISTSTTFPDPGVVDTELHYRGKRYHWPAGKKPPELFRRVYEGWQSLLSEGYLLEGGSLVAPLDITAMLKSGRLEEAAIAWQGWLNVFRDCSFYNAIVCIFTGRHPPGGDRWARPEDFELFGSLGIGSGGFLPVFQAGFTEILRMVINGYQSDQRLIPDGISSLAARLADQSFDGKALRDRVCFSRVGRISREAEKIIIQTEAGEQRVFDRVIVTSSNRAMQMIHCLTDSESFLSRDVARAVRETHLTGSSKLFILTRTKFWIKNKLPTTIQSDGLVRGVYCLDYQPDEPEGHGVVLLSYTWEDDAQKMLAMPDKKTRCQVLVDDLAAIHPTFASYLLPVDGDYERYVLHHDWLTDPHSAGAFKLNYPGEDVYSQRLFFQPMTANSPNKDTGLYLAGCSCSFAGGWIEGAVQTALNSACAVLRSTGGQLSKGNPLDCINASYRY fold5_MD_idx000508 test +isobutanol O=Cc1ccc(Br)cc1 MSASIPDIKLSSGHLMPSIGFGCWKLANATAGEQVYQAIKAGYRLFDGAEDYGNEKEVGDGVKRAIDEGLVKREEIFLTSKLWNNYHDPKNVETALNKTLADLKVDYVDLFLIHFPIAFKFVPIEEKYPPGFYCGDGNNFVYEDVPILETWKALEKLVAAGKIKSIGVSNFPGALLLDLLRGATIKPAVLQVEHHPYLQQPKLIEFAQKAGVTITAYSSFGPQSFVEMNQGRALNTPTLFAHDTIKAIAAKYNKTPAEVLLRWAAQRGIAVIPKSNLPERLVQNRSFNTFDLTKEDFEEIAKLDIGLRFNDPWDWDNIPIFV fold5_WT_idx000510 test +r-(-)-2-butanol O=Cc1cccc(Br)c1 MSASIPDIKLSSGHLMPSIGFGCWKLANATAGEQVYQAIKAGYRLFDGAEDYGNEKEVGDGVKRAIDEGLVKREEIFLTSKLWNNYHDPKNVETALNKTLADLKVDYVDLFLIHFPIAFKFVPIEEKYPPGFYCGDGNNFVYEDVPILETWKALEKLVAAGKIKSIGVSNFPGALLLDLLRGATIKPAVLQVEHHPYLQQPKLIEFAQKAGVTITAYSSFGPQSFVEMNQGRALNTPTLFAHDTIKAIAAKYNKTPAEVLLRWAAQRGIAVIPKSNLPERLVQNRSFNTFDLTKEDFEEIAKLDIGLRFNDPWDWDNIPIFV fold5_WT_idx000512 test +(s)-(+)-2-butanol OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O AHNIVLYTGAKMPILGLGTWKSPPGKVTEAVKVAIDLGYRHIDCAHVYQNENEVGLALQAKLQEKVVKREDLFIVSKLWCTYHDKDLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKDFFPLDEDGNVIPSEKDFVDTWTAMEELVDEGLVKAIGVSNFNHLQVEKILNKPGLKYKPAVNQIECHPYLTQEKLIQYCNSKGIVVTAYSPLGSPDRPWAKPEDPSILEDPRIKAIADKYNKTTAQVLIRFPIQRNLIVIPKSVTPERIAENFQVFDFELDKEDMNTLLSYNRDWRACALVSCASHRDYPFHEEF fold5_WT_idx000513 test +cis-4-methylcyclohexanol NCCS(=O)(=O)O MSERLSITPLGPYIGAQISGADLTRPLSDNQFEQLYHAVLRHQVVFLRDQAITPQQQRALAQRFGELHIHPVYPHAEGVDEIIVLDTHNDNPPDNDNWHTDVTFIETPPAGAILAAKELPSTGGDTLWTSGIAAYEALSVPFRQLLSGLRAEHDFRKAFPEYKYRKTEEEHQRWREAVAKNPPLLHPVVRTHPVSGKQALFVNEGFTTRIVDVSEKESEALLSFLFAHITKPEFQVRWRWQPNDIAIWDNRVTQHYANADYLPQRRIMHRATILGDKPFYRAG fold5_MD_idx000514 test +amp N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MGKKVAIIGAGVSGLASIRSCLEEGLEPTCFEKSNDIGGLWKFSDHAEEGRASIYKSVFSNSSKEMMCFPDFPFPDDFPNFMHNSKIQEYIIAFAKEKNLLKYIQFKTFVSSVNKHPDFATTGQWDVTTERDGKKESAVFDAVMVCSGHHVYPNLPKESFPGLNHFKGKCFHSRDYKEPGVFNGKRVLVVGLGNSGCDIATELSRTAEQVMISSRSGSWVMSRVWDNGYPWDMLLVTRFGTFLKNNLPTAISDWLYVKQMNARFKHENYGLMPLNGVLRKEPVFNDELPASILCGIVSVKPNVKEFTGTSAIFEDGTIFEGIDCVIFATGYSFAYPFLDESIIKSRNNEIILFKGVFPPLLEKSTIAVIGFVQSLGAAIPTVDLQSRWAAQVIKGTCTLPSMEDMMNDINEKMEKKRKWFGKSETIQTDYIVYMDELSSFIGAKPNIPWLFLTDPKLAMEVYFGPCSPYQFRLVGPGQWPGARNAILTQWDRSLKPMQTRVVGRLQKPCFFFHWLKLFAIPILLIAVFLVLT fold5_MD_idx000521 test +amp CN(C)C MGKKVAIIGAGVSGLASIRSCLEDGLEPTCFEKSNDIGGLWKFSDHAEEGRASIYKSVFSNSSKEMMCFPDFPFPDDFPNFMHNSKIQEYIIAFAKEKNLLKYIQFKTFVSSVNKHPDFATTGQWDVTTERDGKKESAVFDAVMVCSGHHVYPNLPKESFPGLNHFKGKCFHSRDYKEPGVFNGKRVLVVGLGNSGCDIATELSRTAEQVMISSRSGSWVMSRVWDNGYPWDMLLVTRFGTFLKNNLPTAISDWLYVKQMNARFKHENYGLMPLNGVLRKEPVFNDELPASILCGIVSVKPNVKEFTETSAIFEDGTIFEGIDCVIFATGYSFAYPFLDESIIKSRNNEIILFKGVFPPLLEKSTIAVIGFVQSLGAAIPTVDLQSRWAAQVIKGTCTLPSMEDMMNDINEKMEKKRKWFGKSETIQTDYIVYMDELSSFIGAKPNIPWLFLTDPKLAMEVYFGPCSPYQFRLVGPGQWPGARNAILTQWDRSLKPMQTRVVGRLQKPCFFFHWLKLFAIPILLIAVFLVLT fold5_MD_idx000527 test +acetaldehyde C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAHVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY fold5_WT_idx000535 test +1-pentanol c1ccc2[nH]ccc2c1 MLASGMLLVALLVCLTVMVLMSVWQQRKSKGKLPPGPTPLPFIGNYLQLNTEQMYNSLMKISERYGPVFTIHLGPRRVVVLCGHDAVREALVDQAEEFSGRGEQATFDWVFKGYGVVFSNGERAKQLRRFSIATLRDFGMGKRGIEERIQEEAGFLIDALRGTGGANIDPTFFLSRTVSNVISSIVFGDRFDYKDKEFLSLLRMMLGIFQFTSTSTGQLYEMFSSVMKHLPGPQQQAFQCLQGLEDFIAKKVEHNQRTLDPNSPRDFIDSFLIRMQEEEKNPNTEFYLKNLVMTTLQLFVGGTETVSTTLRYGFLLLMKHPEVEAKVHEEIDRVIGKNRQPKFEDRAKMPYMEAVIHEIQRFGDVIPMSLARRVKKDTKFRDFFLPKGTEVYPMLGSVLRDPSFFSNPQDFNPQHFLNEKGQFKKSDAFVPFSIGKRNCFGEGLARMELFLFFTTVMQNFRLKSSQSPKDIDVSPKHVGFATIPRNYTMSFLPR fold5_MD_idx000546 test +nadp+ O=C([O-])C(=O)[C@@H](O)[C@H](O)[C@H](O)CO MKPSVILYKALPDDLLQRLQEHFTVHQVANLSPQTVEQNAAIFAEAEGLLGSNENVNAALLEKMPKLRATSTISVGYDNFDVDALTARKILLMHTPTVLTETVADTLMALVLSTARRVVEVAERVKAGEWTASIGPDWYGTDVHHKTLGIVGMGRIGMALAQRAHFGFNMPILYNARRHHKEAEERFNARYCDLDTLLQESDFVCLILPLTDETHHLFGAEQFAKMKSSAIFINAGRGPVVDENALIAALQKGEIHAAGLDVFEQEPLSVDSPLLSMANVVAVPHIGSATHETRYGMAACAVDNLIDALQGKVEKNCVNPHVAD fold5_WT_idx000549 test +nadp+ c1ccc2[nH]ccc2c1 MLASGMLLVALLVCLTVMVLMSVWQQRKSKGKLPPGPTPLPFIGNYLQLNTEQMYNSLMKISERYGPVFTIHLGPRRVVVLCGHDAVREALVDQAEEFSGRGEQATFDWVFKGYGVVFSNGERAKQLRRFSIATLRDFGVGKRGIEERIQEEAGFLIDALRGTGGANIDPTFFLSRTVSNVISSIVFGDRFDYKDKEFLSLLRMMLGIFQFTSTSTGQLYEMFSSVMKHLPGPQQQAFQLLQGLEDFIAKKVEHNQRTLDPNSPRDFIDSFLIRMQEEEKNPNTEFYLKNLVMTTLQLFVGGTETVSTTLRYGFLLLMKHPEVEAKVHEEIDRVIGKNRQPKFEDRAKMPYMEAVIHEIQRFGDVIPMSLARRVKKDTKFRDFFLPKGTEVYPMLGSVLRDPSFFSNPQDFNPQHFLNEKGQFKKSDAFVPFSIGKRNCFGEGLARMELFLFFTTVMQNFRLKSSQSPKDIDVSPKHVGFATIPRNYTMSFLPR fold5_MD_idx000549 test +5beta-cholane-3alpha,7alpha,12alpha,24-tetrol O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MVKICCIGAGYVGGPTMAVIALKCPSVEVAVVDISVPRINAWNSDQLPIYEPGLDDVVKQCRGKNLFFSTDVEKHVREADIVFVSVNTPTKTRGLGAGKAADLTYWESAARMIADVSVSDKIVVEKSTVPVKTAEAIEKILTHNSKGIKFQILSNPEFLAEGTAIEDLFMPDRVLIGGRETTEGFAAVKALKDIYAQWVPEERILTTNLWSAELSKLAANAFLAQRISSVNAMSALCEATGANVSEVSYAVGKDSRIGPKFLNSSVGFGGSCFQKDILNLVYICECNGLPEVAEYWKQVIKINDYQKTRFVNRIVSSMFNTVSNKKIAVLGFAFKKDTGDTRETPAIDVCKGLLGDKARLSIYDPQVTEEQIQRDLTMNKFDWDHPLHLQPMSPTTVKQVSVAWDAYTATKDAHGICILTEWDEFKKLDFQRIFENMQKPAFVFDGRNVVDADKLREIGFIVYSIGKPLDQWLKDMPALA fold5_WT_idx000557 test +geraniol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSSRQPFVRLNDGHCIPALGFGTYKPIEVPKSKSLEAANLAIGVGYRHIDTAYAYQIEEEIGQAIQSNIKAGIVKREDMFITTKLWCTCFQPELVRPSLEKSLKKLQLEHVDLFIMHYPVPMKAGDNDFPLDEQGKLLLDTVDFCATWEALEKCKDAGLVKSIGVSNFNHRQLERILNKPGLKYKPVCNQVECHVYNNQSKLLDYCKSKDIVLVAFGALGTQRYKEWVDQDSPVLLNDPVLCGVAKKNKRSPALIALRYLVQRGVVPLAQSFYESEMKENLQVFEFQLSPEDMKILDGLNKNFRYLPAQFFADHPEYPFSEEY fold5_WT_idx000560 test +nadph CCOc1ccc(N=C(C)O)cc1 MLASGLLLVTLLACLTVMVLMSVWRQRKSRGKLPPGPTPLPFIGNYLQLNTEQMYNSLMKISERYGPVFTIHLGPRRVVVLCGHDAVKEALVDQAEEFSGRGEQATFDWLFKGYGVAFSNGERAKQLRRFSIATLRGFGVGKRGIEERIQEEAGFLIDALRGTHGANIDPTFFLSRTVSNVISSIVFGDRFDYEDKEFLSLLRMMLGSFQFTATSTGQLYEMFSSVMKHLPGPQQQAFKELQGLEDFIAKKVEHNQRTLDPNSPRDFIDSFLIRMQEEEKNPNTEFYLKNLVMTTLNLFFAGTETVSTTLRYGFLLLMKHPEVEAKVHEEIDRVIGKNRQPKFEDRAKMPYTEAVIHEIQRFGDMLPMGLARRVNKDTKFRDFFLPKGTEVFPMLGSVLRDPRFFSNPRDFNPQHFLDKKGQFKKSDAFVPFSIGKRYCFGEGLARMELFLFFTTIMQNFRFKSPQSPKDIDVSPKHVGFATIPRNYTMSFLPR fold5_MD_idx000568 test +nadph Cc1cnc2ccc3c([nH]c(=N)n3C)c2n1 MALSQSVPFSATELLLASAIFCLVFWVLKGLRPRVPKGLKSPPEPWGWPLLGHVLTLGKNPHLALSRMSQRYGDVLQIRIGSTPVLVLSRLDTIRQALVRQGDDFKGRPDLYTSTLITDGQSLTFSTDSGPVWAARRRLAQNALNTFSIASDPASSSSCYLEEHVSKEAKALISRLQELMAGPGHFDPYNQVVVSVANVIGAMCFGQHFPESSDEMLSLVKNTHEFVETASSGNPLDFFPILRYLPNPALQRFKAFNQRFLWFLQKTVQEHYQDFDKNSVRDITGALFKHSKKGPRASGNLIPQEKIVNLVNDIFGAGFDTVTTAISWSLMYLVTKPEIQRKIQKELDTVIGRERRPRLSDRPQLPYLEAFILETFRHSSFLPFTIPHSTTRDTTLNGFYIPKKCYVFVNQWQVNHDPELWEDPSEFRPERFLTADGTAINKPLSEKMMLFGMGKRRCIGEVLAKWEIFLFLAILLQQLEFSVPPGVKVDLTPIYGLTMKHARCEHVQARLRFSIN fold5_MD_idx000569 test +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MYTSFHRIDLPRTIVVGGGVLDKAGGYVSGVAQRGSYVLVVSGPTVSSKYFERLRASLEAEGLTVGLKIIRDATVETAEEVAREALESRIEVVAGLGGGKSIDVAKYASKRAGSVFVSIPTVASHDGITSPFSSLKGFDKPISRPAKAPEAIIIDVDVIAEAPRRYNIAGFGDLIGKYTAVLDWRLAHKLRLEYYGEYAASLALLSAKHVSQYAEEIALGTREGYRVLLEALVSSGVSMCIAGSTRPASGSEHLFAHALHIVARNKPLHGEAVGVGTIMMAYLHGKNWRRIRGLLKTVGAPTNAKELGVEDDEVVEALTIAARIRPERYTILGEKGLTREAAEALARKTGVI fold5_WT_idx000569 test +xylitol CC(=O)C(=O)[O-] MAPKAKIVLVGSGMIGGVMATLIVQKNLGDVVLFDIVKNMPHGKALDTSHTNVMAYSNCKVSGSNTYDDLAGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKKNCPNAFIIVVTNPVDVMVQLLHQHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNAHIVGAHGNKMVLLKRYITVGGIPLQEFINNKLISDAELEAIFDRTVNTALEIVNLHASPYVAPAAAIIEMAESYLKDLKKVLICSTLLEGQYGHSDIFGGTPVVLGANGVEQVIELQLNSEEKAKFDEAIAETKRMKALA fold5_WT_idx000576 test +2,3-hexanedione N[C@@H](Cc1ccccc1)C(=O)O MAAVVLENGVLSRKLSDFGQETSYIEDNSNQNGAISLIFSLKEEVGALAKVLRLFEENDINLTHIESRPSRLNKDEYEFFTYLDKRTKPVLGSIIKSLRNDIGATVHELSRDKEKNVPWFPRTIQELDRFANQILSYGAELDADHPGFKDPVYRARRKQFADIAYNYRHGQPIPRVEYTEEEKQTWGTVFRTLKALYKTHACYEHNHIFPLLEKYCGFREDNIPQLEDVSQFLQTCTGFRLRPVAGLLSSRDFLGGLAFRVFHCTQYIRHGSKPMYTPEPDICHELLGHVPLFSDRSFAQFSQEIGLASLGAPDEYIEKLATIYWFTVEFGLCKEGDSIKAYGAGLLSSFGELQYCLSDKPKLLPLELEKTACQEYSDTEFQPLYYVAESFSDAKEKVRTFAATIPRPFSVRYDPYTQRVEVLDNTQQLKILADSINSEVGILCNALQKIKS fold5_MD_idx000587 test +2,3-hexanedione N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 VLVGSGMIGGVMATLIVQKNLGDVVMFDVVKNMPQGKALDTSHSNVMAYSNCKVTGSNSYDDLKGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNLCPNAFIIVVTNPVDVMVQLLFEHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNALIVGAHGNKMVLLKRYITVGGIPLQEFINNKKITDEEVEGIFDRTVNTALEIVNLLASPYVAPAAAIIEMAESYLKDIKKVLVCSTLLEGQYGHSNIFGGTPLVIGGTGVEQVIELQLNAEEKTKFDEAV fold5_WT_idx000589 test +3,4-hexanedione N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAPKAKIVLVGSGMIGGVMATLIVQKNLGDVVLFDIVKNMPHGKALDTSHTNVMAYSNCKVSGSNTYDDLAGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKKNCPNAFIIVVTNPVDVMVQLLHQHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNAHIVGAHGNKMVLLKRYITVGGIPLQEFINNKLISDAELEAIFDRTVNTALEIVNLHASPYVAPAAAIIEMAESYLKDLKKVLICSTLLEGQYGHSDIFGGTPVVLGANGVEQVIELQLNSEEKAKFDEAIAETKRMKALA fold5_WT_idx000592 test +propioin CC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 LLVYDNLLLNDKNEMNKDSSYDKKTNALDNYKNDSTIDMEKK fold5_WT_idx000597 test +acetoin CC(=O)C(=O)[O-] MKNNGGARVVVIGAGFVGASYVFALMNQGIADEIVLIDANESKAIGDAMDFNHGKVFAPKPVDIWHGDYDDCRDADLVVICAGANQKPGETRLDLVDKNIAIFRSIVESVMASGFQGLFLVATNPVDILTYATWKFSGLPHERVIGSGTILDTARFRFLLGEYFSVAPQNVHAYIIGEHGDTELPVWSQAYIGVMPIRKLVESKGEEAQKDLERIFVNVRDAAYQIIEKKGATYYGIAMGLARVTRAILHNENAILTVSAYLDGLYGERDVYIGVPAVINRNGIREVIEIELNDDEKNRFHHSAATLKSVLARAFTR fold5_WT_idx000601 test +acetoin O=C([O-])C(=O)CO MKNNGGARVVVIGAGFVGASYVFALMNQGIADEIVLIDANESKAIGDAMDFNHGKVFAPKPVDIWHGDYDDCRDADLVVICAGANQKPGETRLDLVDKNIAIFRSIVESVMASGFQGLFLVATNPVDILTYATWKFSGLPHERVIGSGTILDTARFRFLLGEYFSVAPQNVHAYIIGEHGDTELPVWSQAYIGVMPIRKLVESKGEEAQKDLERIFVNVRDAAYQIIEKKGATYYGIAMGLARVTRAILHNENAILTVSAYLDGLYGERDVYIGVPAVINRNGIREVIEIELNDDEKNRFHHSAATLKSVLARAFTR fold5_WT_idx000603 test +l-erythrulose CCCCCC(/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)OO MSRQSISLRFPLLLLLLSPSPVFSADPGAPAPVNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPEIWTWLRTTLRPSPSFIHFLLTHGRWLWDFVNATFIRDTLMRLVLTVRSNLIPSPPTYNIAHDYISWESFSNVSYYTRILPSVPRDCPTPMDTKGKKQLPDAEFLSRRFLLRRKFIPDPQSTNLMFAFFAVHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDNLERQYQLRLFKDGKLKYQMLNGEVYPPSVEEAPVLMHYPRGIPPQSQMAVGQEVFGLLPGLMLYATIWLREHNRVCDLLKAEHPTWGDEQLFQTARLILIGETIKIVIEEYVQQLSGYFLQLKFDPELLFGAQFQYRNRIAMEFNQLYHWHPLMPDSFRVGPQDYSYEQFLFNTSMLVDYGVEALVDAFSRQPAGRIGGGRNIDHHILHVAVDVIKESRVLRLQPFNEYRKRFGMKPYTSFQELTGEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEMGAPFSLKGLLGNPICSPEYWKASTFGGEVGFNLVKTATLKKLVCLNTKTCPYVSFHVPDPRQEDRPGVERPPTEL fold5_MD_idx000627 test +l-erythrulose CCC(=O)C(=O)O MATLKDQLIYNLLKEEQTPQNKITVVGVGAVGMACAISILMKDLADELALVDVIEDKLKGEMMDLQHGSLFLRTPKIVSGKDYNVTANSKLVIITAGARQQEGESRLNLVQRNVNIFKFIIPNVVKYSPNCKLLIVSNPVDILTYVAWKISGFPKNRVIGSGCNLDSARFRYLMGERLGVHPLSCHGWVLGEHGDSSVPVWSGMNVAGVSLKTLHPDLGTDKDKEQWKEVHKQVVESAYEVIKLKGYTSWAIGLSVADLAESIMKNLRRVHPVSTMIKGLYGIKDDVFLSVPCILGQNGISDLVKVTLTSEEEARLKKSADTLWGIQKELQF fold5_WT_idx000628 test +d-erythrose O=C(O)C(=O)Cc1ccccc1 MKIFAYGIRDDEKPSLEEWKAANPEIEVDYTQELLTPETAKLAEGSDSAVVYQQLDYTRETLTALANVGVTNLSLRNVGTDNIDFDAAREFNFNISNVPVYSPNAIAEHSMLQLSRLLRRTKALDAKIAKRDLRWAPTTGREMRMQTVGVIGTGHIGRVAINILKGFGAKVIAYDKYPNAELQAEGLYVDTLDELYAQADAISLYVPGVPENHHLINADAIAKMKDGVVIMNAARGNLMDIDAIIDGLNSGKISDFGMDVYENEVACSMKIGLVKNSPDAKIADLIARENVMITPHTAFYTTKAVLEMVHQSFDAAVAFAKGEKPAIAVEY fold5_WT_idx000633 test +d-threose N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSVGKPLPHDSARAHVTGQARYLDDLPCPANTLHLAFGLSTEASAAITGLDLEPVRESPGVIAVFTAADLPHDNDASPAPSPEPVLATGEVHFVGQPIFLVAATSHRAARIAARKARITYAPRPAILTLDQALAADSRFEGGPVIWARGDVETALAGAAHLAEGCFEIGGQEHFYLEGQAALALPAEGGVVIHCSSQHPSEIQHKVAHALGLAFHDVRVEMRRMGGGFGGKASQGNHLAIACAVAARATGRPCKMRYDRDDDMVITGKRHDFRIRYRIGADASGKLLGADFVHLARCGWSADLSLPVCDRAMLHADGSYFVPALRIESHRLRTNTQSNTAFRGFGGPQGALGMERAIEHLARGMGRDPAELRALNFYDPPERGGLSAPPSPPEPIATKKTQTTHYGQEVADCVLGELVTRLQKSANFTTRRAEIAAWNSTNRTLARGIALSPVKFGISFTLTHLNQAGALVQIYTDGSVALNHGGTEMGQGLHAKMVQVAAAVLGIDPVQVRITATDTSKVPNTSATAASSGADMNGMAVKDACETLRGRLAGFVAAREGCAARDVIFDAGQVQASGKSWRFAEIVAAAYMARISLSATGFYATPKLSWDRLRGQGRPFLYFAYGAAITEVVIDRLTGENRILRTDILHDAGASLNPALDIGQIEGAYVQGAGWLTTEELVWDHCGRLMTHAPSTYKIPAFSDRPRIFNVALWDQPNREETIFRSKAVGEPPFLLGISAFLALHDACAACGPHWPDLQAPATPEAVLAAVRGAEGRA fold5_MD_idx000641 test +d-ribulose CCCCCCCC=O MATTNGAVENGQPDGKPPALPRPIRNLEVKFTKIFINNDWHESKSGRKFATYNPSTLEKICEVEEGDKPDVDKAVEAAQAAFQRGSPWRRLDALSRGQLLHQLADLVERDRAILATLETMDTGKPFLHAFFVDLEGCIKTFRYFAGWADKIQGRTIPTDDNVVCFTRHEPIGVCGAITPWNFPLLMLAWKLAPALCCGNTVVLKPAEQTPLTALYLASLIKEVGFPPGVVNIVPGFGPTVGAAISSHPQINKIAFTGSTEVGKLVREAASRSNLKRVTLELGGKNPCIVCADADLDLAVECAHQGVFFNQGQCCTAASRVFVEEQVYGEFVRRSVEFAKKRPVGDPFDAKTEQGPQIDQKQFDKILELIESGKKEGAKLECGGSAMEDRGLFIKPTVFSDVTDNMRIAKEEIFGPVQPILKFKNLEEVIKRANSTDYGLTAAVFTKNLDKALKLAAALESGTVWINCYNALYAQAPFGGFKMSGNGRELGEYALAEYTEVKTVTIKLEEKNP fold5_MD_idx000650 test +d-ribulose CCCCCCCCO MANEVIKCKAAVAWEAGKPLSIEEIEVAPPKAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKTILHYMGTSTFSEYTVVADISVAKIDPLAPLDKVCLLGCGISTGYGAAVNTAKLEPGSVCAVFGLGGVGLAVIMGCKVAGASRIIGVDINKDKFARAKEFGATECINPQDFSKPIQEVLIEMTDGGVDYSFECIGNVKVMRAALEACHKGWGVSVVVGVAASGEEIATRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTHNLSFDEINKAFELMHSGKSIRTVVKI fold5_WT_idx000652 test +d-ribulose N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MLPKLVITHRVHDEILQLLAPHCELMTNQTDSTLTREEILRRCRDAQAMMAFMPDRVDADFLQACPELRVVGCALKGFDNFDVDACTARGVWLTFVPDLLTVPTAELAIGLAVGLGRHLRAADAFVRSGEFQGWQPQFYGTGLDNATVGILGMGAIGLAMADRLQGWGATLQYHARKALDTQTEQRLGLRQVACSELFASSDFILLALPLNADTQHLVNAELLALVRPGALLVNPCRGSVVDEAAVLAALERGQLGGYAADVFEMEDWARADRPRLIDPALLAHPNTLFTPHIGSAVRAVRLEIERCAAQNIIQVLAGARPINAANRLPKAEPAAC fold5_MD_idx000653 test +l-xylulose N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MTQRLKDKLAVITGGANGIGRAIAERFAVEGADIAIADLVPAPEAEAAIRNLGRRVLTVKCDVSQPGDVEAFGKQVISTFGRCDILVNNAGIYPLIPFDELTFEQWKKTFEINVDSGFLMAKAFVPGMKRNGWGRIINLTSTTYWLKIEAYTHYISTKAANIGFTRALASDLGKDGITVNAIAPSLVRTATTEASALSAMFDVLPNMLQAIPRLQVPLDLTGAAAFLASDDASFITGQTLAVDGGMVRH fold5_WT_idx000666 test +threitol O=C(O)C(=O)CC1(C(=O)O)C=CC(O)C=C1 MVAELTALRDQIDEVDKALLNLLAKRLELVAEVGEVKSRFGLPIYVPEREASMLASRRAEAEALGVPPDLIEDVLRRVMRESYSSENDKGFKTLCPSLRPVVIVGGGGQMGRLFEKMLTLSGYQVRILEQHDWDRAADIVADAGMVIVSVPIHVTEQVIGKLPPLPKDCILVDLASVKNGPLQAMLVAHDGPVLGLHPMFGPDSGSLAKQVVVWCDGRKPEAYQWFLEQIQVWGARLHRISAVENDQNMAFIQALRHFATFAYGLHLAEENVQLEQLLALSSPIYRLELAMVGRLFAQDPQLYADIIMSSERNLALIKRYYKRFGEAIELLEQGDKQAFIDSFRKVEHWFGDYAQRFQSESRVLLRQANDNRQ fold5_MD_idx000670 test +l-xylulose C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEATKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAVEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY fold5_WT_idx000689 test +l-ribulose O=C(O)[C@@H]1CC(O)=NC(O)=N1 MISKLKPQFMFLPKKHILSYCRKDVLNLFEQKFYYTSKRKESNNMKNESLLRLINYNRYYNKIDSNNYYNGGKILSNDRQYIYSPLCEYKKKINDISSYVSVPFKINIRNLGTSNFVNNKKDVLDNDYIYENIKKEKSKHKKIIFLLFVSLFGLYGFFESYNPEFFLYDIFLKFCLKYIDGEICHDLFLLLGKYNILPYDTSNDSIYACTNIKHLDFINPFGVAAGFDKNGVCIDSILKLGFSFIEIGTITPRGQTGNAKPRIFADVESRSIINSCGFNNMGCDKVTENLILFRKRQEEDKLLSKHIVGVSIGKNKDTVNIVDDLKYCINKIGRYADYIAINVSSPNTPGLRDNQEAGKLKNIILSVKEEIDNLEKNNIMNDESTYNEDNKIVEKKNNFNKNNSHMMKDAKDNFLWFNTTKKKPLVFVKLAPDLNQEQKKEIADVLLETNIDGMIISNTTTQINDIKSFENKKGGVSGAKLKDISTKFICEMYNYTNKQIPIIASGGIFSGLDALEKIEAGASVCQLYSCLVFNGMKSAVQIKRELNHLLYQRGYYNLKEAIGRKHSKS fold5_MD_idx000695 test +nadp+ CCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MALRGVSVRLLSRGPGLHVLRTWVSSAAQTEKGGRTQSQLAKSSRPEFDWQDPLVLEEQLTTDEILIRDTFRTYCQERLMPRILLANRNEVFHREIIAEMGELGVLGPTIKGYGCAGVSSVAYGLLARELERVDSGYRSAMSVQSSLVMHPIYAYGSEEQRQKYLPQLAKGELLGCFGLTEPNSGSDPSSMETRAHYNSSNKSYTLNGTKTWITNSPMADLFVVWARCEDGCIRGFLLEKGMRGLSAPRIQGKFSLRASATGMIIMDGVEVPEENVLPGASSLGGPFGCLNNARYGIAWGVLGASEFCLHTARQYALDRMQFGVPLARNQLIQKKLADMLTEITLGLHACLQLGRLKDQDKAAPEMVSLLKRNNCGKALDIARQARDMLGGNGISDEYHVIRHAMNLEAVNTYEGTHDIHALILGRAITGIQAFTASK fold5_MD_idx000699 test +l-threonine CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CCCC(=O)O MALRGVSVRLLSRGPGLHVLRTWVSSAAQTEKGGRTQSQLAKSSRPEFDWQDPLVLEEQLTTDEILIRDTFRTYCQERLMPRILLANRNEVFHREIISEMGELGVLGPTIKGYGCAGVSSVAYGLLARELERVDSGYRSAMSVQSSLVMHPIYAYGSEEQRQKYLPQLAKGELLGCFGLTEPNSGSDPSSMETRAHYNSSNKSYTLNGTKTWITNSPMADLFVVWARCEDGCIRGFLLEKGMRGLSAPRIQGKFSLRASATGMIIMDGVEVPEENVLPGASSLGGPFGCLNNARYGIAWGVLGASEFCLHTARQYALDRMQFGVPLARNQLIQKKLADMLTEITLGLHACLQLGRLKDQDKAAPEMVSLLKRNNCGKALDIARQARDMLGGNGISDEYHVIRHAMNLEAVNTYEGTHDIHTLILGRAITGIQAFTASK fold5_MD_idx000700 test +pyridoxal N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MFATRQAFNLFQKRAFSASARQSSKVAILGAAGGIGQPLSLLMKLNPRVTELALYDIRGGPGVAADLSHINTNSTVTGYQPTPEGLRDALKGSEIVLIPAGVPRKRGMTRDDLFNTNASIVRDLAKAAADACPNANILVISNPVNSTVPIVAEVFKSKGVYNPKRLFGVTTLDVVRASRFISEVKNTDPANEEVTVVGGHSGVTIVPLISQSNHPDIEGETRDKLVNRIQFGGDEGVKAKDGAGSAALSMAFAGARSPSLCSSGQGVKGVVEPSFVDSPLYKDQGIDFFASRVELGPNGAEKVLPVGKVSPYEEKLLEAAFADLKKNIQKGIDFVKNNP fold5_WT_idx000706 test +pyridoxal N MSAKQVSKDEEKEALNLFLSTQTIIKEALRKLGYPGDMYELMKEPQRMLTVRIPVKMDNGSVKVFTGYRSQHNDAVGPTKGGVRFHPEVNEEEVKALSIWMTLKCGIANLPYGGGKGGIICDPRTMSFGELERLSRGYVRAISRIVGPTKDIPAPDVYTNSQIMAWMMDEYSRLREFDSPGFITGKPLVLGGSQGRETATAQGVTICIEEAVKKKGIKLQNARIIIQGFGNAGSFLAKFMHDAGAKVIGISDANGGLYNPDGLDIPYLLDKRDSFGMVTNLFTDVITNEELLEKDCDILVPAAISNQITAKNAHNIQASIVVEAANGPTTIDATKILNERGVLLVPDILASAGGVTVSYFEWVQNNQGYYWSEEEVAEKLRSVMVSSFETIYQTAATHKVDMRLAAYMTGIRKSAEASRFRGWV fold5_MD_idx000706 test +l-xylo-3-hexulose CC[C@H](C)[C@H](N)C(=O)O MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTATDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE fold5_MD_idx000718 test +l-tagatose N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGVIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE fold5_MD_idx000721 test +nad+ CSCC[C@H](N)C(=O)O MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTATDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE fold5_MD_idx000725 test +nad+ [Mn+2] MLSRLRVVSTTCTLACRHLHIKEKGKPLMLNPRTNKGMAFTLQERQMLGLQGLLPPKIETQDIQALRFHRNLKKMTSPLEKYIYIMGIQERNEKLFYRILQDDIESLMPIVYTPTVGLACSQYGHIFRRPKGLFISISDRGHVRSIVDNWPENHVKAVVVTDGERILGLGDLGVYGMGIPVGKLCLYTACAGIRPDRCLPVCIDVGTDNIALLKDPFYMGLYQKRDRTQQYDDLIDEFMKAITDRYGRNTLIQFEDFGNHNAFRFLRKYREKYCTFNDDIQGTAAVALAGLLAAQKVISKPISEHKILFLGAGEAALGIANLIVMSMVENGLSEQEAQKKIWMFDKYGLLVKGRKAKIDSYQEPFTHSAPESIPDTFEDAVNILKPSTIIGVAGAGRLFTPDVIRAMASINERPVIFALSNPTAQAECTAEEAYTLTEGRCLFASGSPFGPVKLTDGRVFTPGQGNNVYIFPGVALAVILCNTRHISDSVFLEAAKALTSQLTDEELAQGRLYPPLANIQEVSINIAIKVTEYLYANKMAFRYPEPEDKAKYVKERTWRSEYDSLLPDVYEWPESASSPPVITE fold5_WT_idx000733 test +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAPKSSTRVPLSVKGPIDCPYEGKEMLNLPQFNRGTAFTAEERDLFNLVGNLPAALQTLQNQVDRAYDQYSSISTALGKNTFLMSLKVQNEVLYFKLLQDHLKEMFSIIYTPTESEAIEHYSRLFRRPEGCFLNINHPEYIERSLAAWGTEEDIDYIIVSDGEEILGIGDQGVGAIGISSAKAVLMTLCAGVHPSRCIPVALDVGTDNEQLLEDELYLGNRHNRVRGGRYDKFVDDFVQCVKKLYPRAVLHFEDFGLPNARRLLDTYRPRLACFNDDVQGTGAVTLAALSSAVRVAGIDFRDLRTVIFGAGTAGTGIADQLRDFLNTQGISKQQVIDHIWLVDKPGLLLKSMHDKLTSAQRPYAASDDRWKEIDTKSLSEIVKKVKPHVLIGCSTKPKAFNEAVLREMAKHVERPIVFPLSNPTRLHEATPAEIFKYTDGKALVATGSPFDPVDGKEIAENNNCFVYPGIGMGSILSRADRVTETMIAAVVKELASLAPSEKDPTGALLPDVADIRDISAKIATAVVLQALEEGTARVEEIEGIKVPRDRDHCLEWVKEQMWQPEYRPLRKV fold5_WT_idx000739 test +nadh N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFIIGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE fold5_MD_idx000740 test +d-allitol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKRGYEVLRDPHLNKGMAFTLEERQQLNIHGLLPPCFLGQDVQVFSILKNFERLTSDLDRYILLMSLQDRNEKLFYKVLTSDIERFMPIVYTPTVGLACQQYGLAFRRPRGLFITIHDRGHIATMLKSWPESVIKAIVVTDGERILGLGDLGCYGMGIPVGKLALYTACGGVKPHECLPVMLDVGTDNEALLKDPLYIGLRHKRIRGQAYDDLLDEFMEAVTSRYGMNCLIQFEDFANANAFRLLHKYRNKYCTFNDDIQGTASVAVAGLLAALRITKNRLSDHTVLFQGAGEAALGIANLIVMAMEKEGVSKEAAVKRIWMVDSKGLIVKGRASLTAEKTRFAHEHAEMKNLEDIVKDIKPSVLIGVAAIGGAFTKEILQDMAAFNKRPIIFALSNPTSKAECTAEQCYKYTEGRGIFASGSPFDPVTLPNGKTLYPGQGNNSYVFPGVALGVIACGLKHIGEDVFLTTAEVIAEQVSEENLQEGRLYPPLVTIQHVSLKIAVRIAEEAYRNNTASTYPQPKDLEAFIQSQIYSTDYNSFVADSYTWPEEAMKVKL fold5_WT_idx000748 test +l-altritol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MEKVTNSDLKSSVDGGVVDVYGEDSATIEHNITPWSLSVSSGYSLLRDPRYNKGLAFTEKERDTHYLRGLLPPVVLDQKLQEKRLLNNIRQYQFPLQKYMALTELQERNERLFYKLLIDNVEELLPIVYTPTVGEACQKFGSIFRRPQGLFISLKDKGKILDVLKNWPERNIQVIVVTDGERILGLGDLGCQGMGIPVGKLALYSALGGVRPSACLPVTIDVGTNNEKLLNDEFYIGLRQKRATGQEYSELLNEFMSAVKQNYGEKVLIQFEDFANHNAFELLAKYSDTHLVFNDDIQGTASVVLAGLVSAQKLTNSPLAEHTFLFLGAGEAGTGIAELIALYMSKQMNASVEESRKKIWLVDSKGLIVNSRKDSLQDFKKPWAHEHEPVKDLLGAIKAIKPTVLIGSSGVGRSFTKEVIEAMSSINERPLIMALSNPTTQSECTAEEAYTWSKGRAIFASGSPFDPVEYEGKVFVSTQANNAYIFPGFGLGLVISGAIRVHDDMLLAAAEALAGQVSKENYEKGMIYPSFSSIRKISAQIAANVATKAYELGLAGRLPRPKDIVKCAESSMYSPTYRLYR fold5_WT_idx000750 test +d-mannitol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFIAGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE fold5_MD_idx000756 test +d-mannitol O=C=O MEKVTNSDLKSSVDGGVVDVYGEDSATIEHNITPWSLSVSSGYSLLRDPRYNKGLAFTEKERDTHYLRGLLPPVVLDQKLQEKRLLNNIRQYQFPLQKYMALTELQERNERLFYKLLIDNVEELLPIVYTPTVGEACQKFGSIFRRPQGLFISLKDKGKILDVLKNWPERNIQVIVVTDGERILGLGDLGCQGMGIPVGKLALYSALGGVRPSACLPVTIDVGTNNEKLLNDEFYIGLRQKRATGQEYSELLNEFMSAVKQNYGEKVLIQFEDFANHNAFELLAKYSDTHLVFNDDIQGTASVVLAGLVSAQKLTNSPLAEHTFLFLGAGEAGTGIAELIALYMSKQMNASVEESRKKIWLVDSKGLIVNSRKDSLQDFKKPWAHEHEPVKDLLGAIKAIKPTVLIGSSGVGRSFTKEVIEAMSSINERPLIMALSNPTTQSECTAEEAYTWSKGRAIFASGSPFDPVEYEGKVFVSTQANNAYIFPGFGLGLVISGAIRVHDDMLLAAAEALAGQVSKENYEKGMIYPSFSSIRKISAQIAANVATKAYELGLAGRLPRPKDIVKCAESSMYSPTYRLYR fold5_WT_idx000756 test +(s)-1-phenylethanol O=C[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MNKNKNIGIILAGGVGSRMGLGYPKQFSKIAGKTALEHTLAIFQEHKEIDEIIIVSERTSYRRIEDIVSKLDFSKVNRIIFGGKERSDSTLSAITALQDEPENTKLIIHDAVRPLLATEIISECIAKLDKYNAVDVAIPAVDTIVHVNNDTQEIIKIPKRAEYYQGQTPQAFKLGTLKKAYDIYTQGGIEGTCDCSIVLKTLPEERVGIVSGSETNIKLTRPVDLFIADKLFQSRSHFSLRNITSIDRLYDMKDQVLVVIGGSYGIGAHIIDIAKKFGIKTYSLSRSNGVDVGDVKSIEKAFAEIYAKEHKIDHIVNTAAVLNHKTLVSMSYEEILTSINVNYTGMINAVITAYPYLKQTHGSFLGFTSSSYTRGRPFYAIYSSAKAAVVNLTQAISEEWLPDNIKINCVNPERTKTPMRTKAFGIEPEGTLLDAKTVAFASLVVLASRETGNIIDVVLKDEEYITNILADLYK fold5_WT_idx000765 test +nadh N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MNKNKNIGIILAGGVGSRMGLGYPKQFSKIAGKTALEHTLAIFQEHKEIDEIIIVSERTSYRRIEDIVSKLDFSKVNRIIFGGKERSDSTLSAITALQDEPENTKLIIHDAVRPLLATEIISECIAKLDKYNAVDVAIPAVDTIVHVNNDTQEIIKIPKRAEYYQGQTPQAFKLGTLKKAYDIYTQGGIEGTCDCSIVLKTLPEERVGIVSGSETNIKLTRPVDLFIADKLFQSRSHFSLRNITSIDRLYDMKDQVLVVIGGSYGIGAHIIDIAKKFGIKTYSLSRSNGVDVGDVKSIEKAFAEIYAKEHKIDHIVNTAAVLNHKTLVSMSYEEILTSINVNYTGMINAVITAYPYLKQTHGSFLGFTSSSYTRGRPFYAIYSSAKAAVVNLTQAISEEWLPDNIKINCVNPERTKTPMRTKAFGIEPEGTLLDAKTVAFASLVVLASRETGNIIDVVLKDEEYITNILADLYK fold5_WT_idx000767 test +d-fructose N[C@@H](Cc1ccc(O)cc1)C(=O)O MSLVEKTSIIKDFTLFEKMSEHEQVVFCNDPATGLRAIIAIHDTTLGPALGGCRMQPYNSVEEALEDALRLSKGMTYKCAASDVDFGGGKAVIIGDPQKDKSPELFRAFGQFVDSLGGRFYTGTDMGTNMEDFIHAMKETNCILGVPEAYGGGGDSSIPTAMGVLYGIKATNKMLFGKDDLGGVTYAIQGLGKVGYKVAEGLLEEGAHLFVTDINEQTLEAIQEKAKTTSGSVTVVASDEIYSQEADVFVPCAFGGVVNDETMKQFKVKAIAGSANNQLLTEDHGRHLADKGILYAPDYIVNSGGLIQVADELYEVNKERVLAKTKHIYDAILEVYQQAELDQITTMEAANRMCEQRMAARGRRNSFFTSSVKPKWDIRN fold5_MD_idx000770 test +nad+ N[C@@H](Cc1ccccc1)C(=O)O MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTSTDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE fold5_MD_idx000776 test +cortisone N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTSTDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE fold5_MD_idx000779 test +nadp+ [Mn+2] MAGPAWISKVSRLLGAFHNPKQVTRGFTGGVQTVTLIPGDGIGPEISAAVMKIFDAAKAPIQWEERNVTAIQGPGGKWMIPSEAKESMDKNKMGLKGPLKTPIAAGHPSMNLLLRKTFDLYANVRPCVSIEGYKTPYTDVNIVTIRENTEGEYSGIEHVIVDGVVQSIKLITEGASKRIAEFAFEYARNNHRSNVTAVHKANIMRMSDGLFLQKCREVAESCKDIKFNEMYLDTVCLNMVQDPSQFDVLVMPNLYGDILSDLCAGLIGGLGVTPSGNIGANGVAIFESVHGTAPDIAGKDMANPTALLLSAVMMLRHMGLFDHAARIEAACFATIKDGKSLTKDLGGNAKCSDFTEEICRRVKDLD fold5_WT_idx000781 test +nadph O=C(O)CC[C@@H](O)C(=O)O MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM fold5_WT_idx000788 test +nadp+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MTDVTGAPADVLHTLFHSDQGGHEQVVLSQDRASGLKAVIALHSTALGPALGGTRFYPYANEAEAVADALNLARGMSYKNAMAGLEHGGGKAVIIGDPEQIKSEELLLAYGRFVASLGGRYVTACDVGTYVADMDVVARECRWTTGRSPENGGAGDSSVLTSFGVYQGMRAAAQHLWGDPTLRDRTVGIAGVGKVGHHLVEHLLAEGAHVVVTDVRKDVVRSLTERHPSVVAVADTDALIRVENLDIYAPCALGGALNDETVPVLTAKVVCGAANNQLAHPGVEKDLADRGILYAPDYVVNAGGVIQVADELHGFDFDRCKAKAAKIYDTTLAIFARAKEDGIPPAAAADRIAEQRMAEARARR fold5_MD_idx000794 test +3alpha-hydroxy-5alpha-pregnan-20-one N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSNAPKIKVSGPVVELDGDEMTRVIWKLIKDMLILPYLDIRLDYYDLGIEHRDATDDQVTIDAAYAIKKHGVGVKCATITPDEARVEEFNLKKMWLSPNGTIRNILGGTIFREPIVISNVPRLVPGWTKPIVIGRHAFGDQYRATNFKVDQPGTVTLTFTPADGSAPIVHEMVSIPEDGGVVLGMYNFKESIRDFARASFSYGLNAKWPVYLSTKNTILKAYDGMFKDEFERVYEEEFKAQFEAAGLTYEHRLIDDMVAACLKWEGGYVWACKNYDGDVQSDTVAQGYGSLGLMTSVLMTADGKTVEAEAAHGTVTRHYRQYQAGKPTSTNPIASIFAWTRGLQHRGKLDGTPEVIDFAHKLESVVIATVESGKMTKDLAILIGPEQDWLNSEEFLDAIADNLEKELAN fold5_WT_idx000796 test +20alpha-hydroxy-4-pregnen-3-one NCC(=O)O MKRHYEAVVIGGGIIGSAIAYYLAKENKNTALFESGTMGGRTTSAAAGMLGAHAECEERDAFFDFAMHSQRLYKGLGEELYALSGVDIRQHNGGMFKLAFSEEDVLQLRQMDDLDSVSWYSKEEVLEKEPYASGDIFGASFIQDDVHVEPYFVCKAYVKAAKMLGAEIFEHTPVLHVERDGEALFIKTPSGDVWANHVVVASGVWSGMFFKQLGLNNAFLPVKGECLSVWNDDIPLTKTLYHDNCYIVPRKSGRLVVGATMKPGDWSETPDLGGLESVMKKAKTMLPAIQNMKVDRFWAGLRPGTKDGKPYIGRHPEDSRILFAAGHFRNGILLAPATGALISDLIMNKEVNQDWLHAFRIDRKEAVQI fold5_MD_idx000802 test +sepiapterin O=C(O)CC(C(=O)O)C(O)C(=O)O MQYEKVKPPENGEKIRYENGKLIVPDNPIIPYFEGDGIGKDVVPAAIRVLDAAADKIGKEVVWFQVYAGEDAYKLYGNYLPDDTLNAIKEFRVALKGPLTTPVGGGYRSLNVTIRQVLDLYANVRPVYYLKGVPSPIKHPEKVNFVIFRENTEDVYAGIEWPRGSEEALKLIRFLKNEFGVTIREDSGIGIKPISEFATKRLVRMAIRYAIENNRKSVTLVHKGNIMKYTEGAFRDWGYEVAKQEFGEYCITEDELWDKYGGKQPEGKIVVKDRIADNMFQQILTRTDEYDVIALPNLNGDYLSDAAAALIGGLGIAPGSNIGDGIGVFEPVHGSAPKYAGQNKVNPTAEILTGALMFEYIGWKDASEMIKKAVEMTISSGIVTYDIHRHMGGTKVGTREFAEAVVENLQSL fold5_WT_idx000809 test +sepiapterin O=O MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTRDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL fold5_MD_idx000819 test +d-glucose NCCc1ccc(O)cc1 MTDLEKPNLAGHMFDVGLIGGGISGLAAAKLLSEYKINVLVLEARDRVGGRTYTVRNEHVKWVDVGGAYVGPTQNRILRLSKELGIETYKVNVNERLVQYVKGKTYPFRGAFPPVWNPLAYLDYNNLWRTMDEMGKEIPVDAPWQARHAQEWDKMTMKDLIDKICWTKTAREFAYLFVNINVTSEPHEVSALWFLWYVRQCGGTARIFSVTNGGQERKFVGGSGQVSEQIMGLLGDKVKLSSPVTYIDQTDDNIIVETLNHEHYECKYVISAIPPILTAKIHFKPELPPERNQLIQRLPMGAVIKCMVYYKEAFWKKKDYCGCMIIEDEEAPIAITLDDTKPDGSLPAIMGFILARKADRQAKLHKDIRKRKICELYAKVLGSQEALYPVHYEEKNWCEEQYSGGCYTAAFPPGIMTQYGRVIRQPVGRIYFAGTETATQWSGYMEGAVEAGERAAREVLNALGKVAKKDIWVEEPESKDVPAIEITHTFLERNLPSVPGLLKITGVSTSVALLCFVLYKIKKLPC fold5_MD_idx000834 test +d-galactose N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MYTDLKDKVVVVTGGSKGLGRAMAVRFGQEQSKVVVNYRSNEEEALEVKKEIEEAGGQAIIVRGDVTKEEDVVNLVETAVKEFGSLDVMINNAGVENPVPSHELSLENWNQVIDTNLTGAFLGSREAIKYFVENDIKGNVINMSSVHEMIPWPLFVHYAASKGGMKLMTETLALEYAPKGIRVNNIGPGAIDTPINAEKFADPEQRADVESMIPMGYIGKPEEIASVAAFLASSQASYVTGITLFADGGMTKYPSFQAGRG fold5_WT_idx000835 test +d-xylose O=P(O)(O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MVSEIKTLVTFFGGTGDLAKRKLYPSVFNLYKKGYLQKHFAIVGTARQALNDDEFKQLVRDSIKDFTDDQAQAEAFIEHFSYRAHDVTDAASYAVLKEAIEEAADKFDIDGNRIFYMSVAPRFFGTIAKYLKSEGLLADTGYNRLMIEKPFGTSYDTAAELQNDLENAFDDNQLFRIDHYLGKEMVQNIAALRFGNPIFDAAWNKDYIKNVQVTLSEVLGVEERAGYYDTAGALLDMIQNHTMQIVGWLAMEKPESFTDKDIRAAKNAAFNALKIYDEAEVNKYFVRAQYGAGDSADFKPYLEELDVPADSKNNTFIAGELQFDLPRWEGVPFYVRSGKRLAAKQTRVDIVFKAGTFNFGSEQEAQEAVLSIIIDPKGAIELKLNAKSVEDAFNTRTIDLGWTVSDEDKKNTPEPYERMIHDTMNGDGSNFADWNGVSIAWKFVDAISAVYTADKAPLETYKSGSMGPEASDKLLAANGDAWVFKG fold5_WT_idx000838 test +nadp+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKCSLGLEKCPDDTLRCFPKIEQPFGIVIFGASGDLTKRKLIPALNRLFEAGILPERFFVLGAARTKMDDKKFRSRFDANPDFLEHCSYISVDYQDPESFKQLKNTIETLIKRIDSSNLVFYLAVPPDLYIPILENLSKTGLNEKPARVVIEKPFGKDLESARRLEDTLQKYFQEDQIFRIDHYLGKETVQNILVFRFANFIFEEIWNNKFVDHVQITMAEDIGVEHRAGYFENVGLLRDIFQNHMLQILALIAMEPPSSFNGENFRNERVKLLRSIRPFPVEELESWIVRGQYGRGVVNGKEVPAYREEPGVAKDSNVETFVAMKLFIDNWRWSGVPFYLRSGKRLPKKITEVAVVFKKIPHSIFAGVPSDELEPNTIVFTLQPNEGISLEFQVKRPCPGMFPQLLSMDFRYEDYFGVKLPDAYERLLLDVILGDPTLFMRRDDLEVSWELLDPVLKAWENDPVRFSPYVYPAGTWGPREADLLIERDGRKWRKL fold5_WT_idx000840 test +geraniol N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2 MISLIAALAVDRVIGMENAMPWNLPADLAYFKRNTLNKPVIMGRHTWESIGRPLPGRKNIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNSHSYCFEILERR fold5_MD_idx000846 test +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAVTQTAQACDLVIFGAKGDLARRKLLPSLYQLEKAGQLNPDTRIIGVGRADWDKAAYTKVVREALETFMKETIDEGLWDTLSARLDFCNLDVNDTAAFSRLGAMLDQKNRITINYFAMPPSTFGAICKGLGEAKLNAKPARVVMEKPLGTSLATSQEINDQVGEYFEECQVYRIDHYLGKETVLNLLALRFANSLFVNNWDNRTIDHVEITVAEEVGIEGRWGYFDKAGQMRDMIQNHLLQILCMIAMSPPSDLSADSIRDEKVKVLKSLRRIDRSNVREKTVRGQYTAGFAQGKKVPGYLEEEGANKSSNTETFVAIRVDIDNWRWAGVPFYLRTGKRLPTKCSEVVVYFKTPELNLFKESWQDLPQNKLTIRLQPDEGVDIQVLNKVPGLDHKHNLQITKLDLSYSETFNQTHLADAYERLLLETMRGIQALFVRRDEVEEAWKWVDSITEAWAMDNDAPKPYQAGTWGPVASVAMITRDGRSWNEFE fold5_WT_idx000849 test +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPGRKEIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNSHSYCFEILERR fold5_MD_idx000853 test +nadph C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 MDPKYQRVELNDGHFMPVLGFGTYAPPEVPRNRAVEVTKLAIEAGFRHIDSAYLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCTFFQPQMVQPALESSLKKLQLDYVDLYLLHFPMALKPGETPLPKDENGKVIFDTVDLSATWEVMEKCKDAGLAKSIGVSNFNCRQLEMILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSKDIVLVAHSALGTQRHKLWVDPNSPVLLEDPVLCALAKKHKQTPALIALRYQLQRGVVVLAKSYNEQRIRENIQVFEFQLTSEDMKVLDGLNRNYRYVVMDFLMDHPDYPFSDEY fold5_WT_idx000859 test +nadph C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O MAAACRSVKGLVAVITGGASGLGLATAERLVGQGASAVLLDLPNSGGEAQAKKLGNNCVFAPADVTSEKDVQTALALAKGKFGRVDVAVNCAGIAVASKTYNLKKGQTHTLEDFQRVLDVNLMGTFNVIRLVAGEMGQNEPDQGGQRGVIINTASVAAFEGQVGQAAYSASKGGIVGMTLPIARDLAPIGIRVMTIAPGLFGTPLLTSLPEKVCNFLASQVPFPSRLGDPAEYAHLVQAIIENPFLNGEVIRLDGAIRMQP fold5_WT_idx000860 test +nadph C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 MSSKLHCVKLNDGHFIPALGFGTYKPKEVPKSKSLEAAHLAIDVGYRHIDTASAYQVEEEIGQAIQSKIKAGVVKREDMFITTKLWCSCFRTEMVRPALEKSLKNLQLDYVDLFLIHYPVPIKSSVDESPLDEKGKFLLDTVDFCDTWEMLEKCKDAGLVKSIGVSNFNHKQLERLLNKPGLKYKPVCNQVECHLYLNQSKLLDYCKSKDIVLVAYGALGTQRYKEWVDQNSPVLLDDPILCDVAKKNKRSPALIALRYLFQRGVVPLAQSFKENEMRENLQVFEFQLSPEDMKTLDGLNKNFRYLSAEFLADHPEYPFSEEY fold5_WT_idx000868 test +nadph N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2 MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPGRKNIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNSHSYCFETLERR fold5_MD_idx000871 test +nadph N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2 MERSSNEVSNPVAGNFVFPSNATFGMGDRVRKKSGAAWQGQIVGWYCTNLTPEGYAVESEAHPGSVHIYPVAALERIN fold5_MD_idx000874 test +nadph N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MDRIIQSPGKYIQGADVINRLGEYLKPLAERWLVVGDKFVLGFAQSTVEKSFKDAGLVVEIAPFGGECSQNEIDRLRGIAETAQCGAILGIGGGKTLDTAKALAHFMGVPVAIAPTIASTDAPCSALSVIYTDEGEFDRYLLLPNNPNMVIVDTKIVAGAPARLLAAGIGDALATWFEARACSRSGATTMAGGKCTQAALALAELCYNTLLEEGEKAMLAAEQHVVTPALERVIEANTYLSGVGFESGGLAAAHAVHNGLTAIPDAHHYYHGEKVAFGTLTQLVLENAPVEEIETVAALSHAVGLPITLAQLDIKEDVPAKMRIVAEAACAEGETIHNMPGGATPDQVYAALLVADQYGQRFLQEWE fold5_WT_idx000879 test +nadph O=C1Nc2ccccc2C1=O MNSKQQTVRLSDGHFIPVLGFGTYAPREVPKSKALEATKIAIDAGFRHIDSAAVYQNEKEVGLAIRSKIADGTVKREDIFYTSKVWCTFNHPERVQVCLEQSLKQLQLEYVDLYLIHFPMALKPEEDLKAKDENEKLLFDVVDICDTWKAMEKCKDAGLAKSIGVSNFNRRQLEKILNKPGLKHRPVCNQVECHPYLNQRKLLDFCKSKDIVLVAYSALGSHRETRCVDKSLPVLLADPVLCAIAKKYNWTPALIALRYQLERGVVVLAKSFTEKRIKENMQVFEFQLTSEDMKVLDGLNKNIRYMSGSRFQGHPDFPFLDEY fold5_WT_idx000882 test +nadph [C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+3] STPAITLENPDIKYPLRLIDKEVVNHDTRRFRFALPSPEHILGLPVGQAIYLSARIDGNLVIRPYTPVSSDDDKGFVDLVIKVYFKDTHPKFPAGGKMSQYLESMKIGDTIEFRGPNGLLVYQGKGKFAIRPDKKSSPVIKTVKSVGMIAGGTGITPMLQVIRAIMKDPDDHTVCHLLFANQTEKDILLRPELEELRNEHSARFKLWYTVDRAPEAWDYSQGFVNEEMIRDHLPPPEEEPLVLMCGPPPMIQYACLPNLERVGHPKERCFAF fold5_MD_idx000884 test +nadph CC(=O)c1ccc([N+](=O)[O-])cc1 MNSKQQTVRLSDGHFIPVLGFGTYAPREVPKSKALEATKIAIDAGFRHIDSAAVYQNEKEVGLAIRSKIADGTVKREDIFYTSKVWCTFNHPERVQVCLEQSLKQLQLEYVDLYLIHFPMALKPEEDLKAKDENEKLLFDVVDICDTWKAMEKCKDAGLAKSIGVSNFNRRQLEKILNKPGLKHRPVCNQVECHPYLNQRKLLDFCKSKDIVLVAYSALGSHRETRCVDKSLPVLLADPVLCAIAKKYNWTPALIALRYQLERGVVVLAKSFTEKRIKENMQVFEFQLTSEDMKVLDGLNKNIRYMSGSRFQGHPDFPFLDEY fold5_WT_idx000886 test +nadph C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 MNSKQQTVRLSDGHFIPVLGFGTYAPREVPKSKALEATKIAIDAGFRHIDSAAVYQNEKEVGLAIRSKIADGTVKREDIFYTSKVWCTFNHPERVQVCLEQSLKQLQLEYVDLYLIHFPMALKPEEDLKAKDENEKLLFDVVDICDTWKAMEKCKDAGLAKSIGVSNFNRRQLEKILNKPGLKHRPVCNQVECHPYLNQRKLLDFCKSKDIVLVAYSALGSHRETRCVDKSLPVLLADPVLCAIAKKYNWTPALIALRYQLERGVVVLAKSFTEKRIKENMQVFEFQLTSEDMKVLDGLNKNIRYMSGSRFQGHPDFPFLDEY fold5_WT_idx000888 test +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 STPAITLENPDIKYPLRLIDKEVVNHDTRRFRFALPSPEHILGLPVGQHIYLSARIDGNLVIRPYTPVSSDDDKGFVDLVIKVYFKDTHPKFPAGGAMSQYLESMKIGDTIEFRGPNGLLVYQGKGKFAIRPDKKSSPVIKTVKSVGMIAGGTGITPMLQVIRAIMKDPDDHTVCHLLFANQTEKDILLRPELEELRNEHSARFKLWYTVDRAPEAWDYSQGFVNEEMIRDHLPPPEEEPLVLMCGPPPMIQYACLPNLERVGHPKERCFAF fold5_MD_idx000888 test +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 STPAITLENPDIKYPLRLIDKEVVNHDTRRFRFALPSPEHILGLPVGQHIYLSARIDGNLVIRPYTPVSSDDDKGFVDLVIKVYFKDTHPKFPAGGKMAQYLESMKIGDTIEFRGPNGLLVYQGKGKFAIRPDKKSSPVIKTVKSVGMIAGGTGITPMLQVIRAIMKDPDDHTVCHLLFANQTEKDILLRPELEELRNEHSARFKLWYTVDRAPEAWDYSQGFVNEEMIRDHLPPPEEEPLVLMCGPPPMIQYACLPNLERVGHPKERCFAF fold5_MD_idx000889 test +nadph CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C MNSKQQTVRLSDGHFIPVLGFGTYAPREVPKSKALEATKIAIDAGFRHIDSAAVYQNEKEVGLAIRSKIADGTVKREDIFYTSKVWCTFNHPERVQVCLEQSLKQLQLEYVDLYLIHFPMALKPEEDLKAKDENEKLLFDVVDICDTWKAMEKCKDAGLAKSIGVSNFNRRQLEKILNKPGLKHRPVCNQVECHPYLNQRKLLDFCKSKDIVLVAYSALGSHRETRCVDKSLPVLLADPVLCAIAKKYNWTPALIALRYQLERGVVVLAKSFTEKRIKENMQVFEFQLTSEDMKVLDGLNKNIRYMSGSRFQGHPDFPFLDEY fold5_WT_idx000891 test +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 STPAITLENPDIKYPLRLIDKEVVNHDTRRFRFALPSPEHILGLPVGQHIYLSARIDGNLVIRPATPVSSDDDKGFVDLVIKVYFKDTHPKFPAGGKMSQYLESMKIGDTIEFRGPNGLLVYQGKGKFAIRPDKKSSPVIKTVKSVGMIAGGTGITPMLQVIRAIMKDPDDHTVCHLLFANQTEKDILLRPELEELRNEHSARFKLWYTVDRAPEAWDYSQGFVNEEMIRDHLPPPEEEPLVLMCGPPPMIQYACLPNLERVGHPKERCFAF fold5_MD_idx000894 test +nadph O=Cc1ccccn1 MPIVSGFKVGPIGFGLMGLTWKPKQTPDEEAFEVMNYALSQGSNYWDAGEFYGVDPPTSNLDLLARYFEKYPENANKVFLSVKGGLDFKTLVPDGNPDFVSKSVENVIAHLRGTKKLDLFQCARVDPNVPIETTMKTLKGFVDSGKISCVGLSEVSAETIKRAHAVVPIAAVEVEYSLFSRDIETNGIMDICRKLSIPIIAYSPFCRGLLTGRIKTVEDLKEFAKSFPFLEYLDRFSPDVFAKNLPFLQAVEQLAKKFGMTMPEFSLLFIMASGNGLVIPIPGSTSVSRTKSNLNALNKSLSPEQFKEAKEVLSKYPIYGLRYNEQLAGTLSV fold5_WT_idx000899 test +nadph C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MATIFSGGSVSPFLFHTNKGTSFTPKAPILHLKRSFSAKSVASVGTEPSLSPAVQTFWKWLQEEGVITAKTPVKASVVTEGLGLVALKDISRNDVILQVPKRLWINPDAVAASEIGRVCSELKPWLSVILFLIRERSREDSVWKHYFGILPQETDSTIYWSEEELQELQGSQLLKTTVSVKEYVKNECLKLEQEIILPNKRLFPDPVTLDDFFWAFGILRSRAFSRLRNENLVVVPMADLINHSAGVTTEDHAYEVKGAAGLFSWDYLFSLKSPLSVKAGQQVYIQYDLNKSNAELALDYGFIEPNENRHAYTLTLEISESDPFFDDKLDVAESNGFAQTAYFDIFYNRTLPPGLLPYLRLVALGGTDAFLLESLFRDTIWGHLELSVSRDNEELLCKAVREACKSALAGYHTTIEQDRELKEGNLDSRLAIAVGIREGEKMVLQQIDGIFEQKELELDQLEYYQERRLKDLGLCGENGDILGDLGKFF fold5_MD_idx000909 test +nadph C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MTGKKRSASSSRWLQEHFSDKYVQQAQKKGLRSRAWFKLDEIQQSDKLFKPGMTVVDLGAAPGGWSQYVVTQIGGKGRIIACALLPMDPIVGVDFLQGDFRDELVMKALLERVGDSKVQVVMSDMAPNMSGTPAVDIPRAMYLVELALEMCRDVLAPGGSFVVKVFQGEGFDEYLREIRSLFTKVKVRKPDSSRARSREVYIVATGRKP fold5_MD_idx000912 test +nadph O=C(O)CC(=O)C(=O)O MGLSTAYSPVGSHLAPAPLGHRRSAQLHRPRRALLATVRCSVDAAKQVQDGVATAEAPATRKDCFGVFCTTYDLKAEDKTKSWKKLVNIAVSGAAGMISNHLLFKLASGEVFGQDQPIALKLLGSERSFQALEGVAMELEDSLYPLLREVSIGIDPYEVFEDVDWALLIGAKPRGPGMERAALLDINGQIFADQGKALNAVASKNVKVLVVGNPCNTNALICLKNAPDIPAKNFHALTRLDENRAKCQLALKAGVFYDKVSNVTIWGNHSTTQVPDFLNAKIDGRPVKEVIKDTKWLEEEFTITVQKRGGALIQKWGRSSAASTAVSIADAIKSLVTPTPEGDWFSTGVYTTGNPYGIAEDIVFSMPCRSKGDGDYELATDVSMDDFLWERIKKSEAELLAEKKCVAHLTGEGNAYCDVPEDTMLPGEV fold5_WT_idx000914 test +nadph C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MPLCLKINKKHGEQTRRILIENNLLNKDYKITSEGNYLYLPIKDVDEDILKSILNIEFELVDKELEEKKIIKKPSFREIISKKYRKEIDEGLISLSYDVVGDLVILQISDEVDEKIRKEIGELAYKLIPCKGVFRRKSEVKGEFRVRELEHLAGENRTLTIHKENGYRLWVDIAKVYFSPRLGGERARIMKKVSLNDVVVDMFAGVGPFSIACKNAKKIYAIDINPHAIELLKKNIKLNKLEHKIIPILSDVREVDVKGNRVIMNLAKFAHKFIDKALDIVEEGGVIHYYTIGKDFDKAIKLFEKKCDCEVLEKRIVKSYAPREYILALDFKINKK fold5_MD_idx000916 test +nadph O=C(O)CC[C@H](C(=O)O)[C@@H](O)C(=O)O MAYRICLIEGDGIGHEVIPAARRVLEATGLPLEFVEAEAGWETFERRGTSVPEETVEKILSCHATLFGAATSPTRKVPGFFGAIRYLRRRLDLYANVRPAKSRPVPGSRPGVDLVIVRENTEGLYVEQERRYLDVAIADAVISKKASERIGRAALRIAEGRPRKTLHIAHKANVLPLTQGLFLDTVKEVAKDFPLVNVQDIIVDNCAMQLVMRPERFDVIVTTNLLGDILSDLAAGLVGGLGLAPSGNIGDTTAVFEPVHGSAPDIAGKGIANPTAAILSAAMMLDYLGEKEAAKRVEKAVDLVLERGPRTPDLGGDATTEAFTEAVVEALKSL fold5_WT_idx000933 test +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSTPENLSFVLQKPFDVKFEDRPIPKLSDPYSVKIQVKKTGICGSDVHYFTHGAIGDFVVKAPMVLGHESSGVVLEVGSEVKSLKVGDRVAMEPGVPSRHSDEYKSGRYNLCPHMAFAATPPYDGTLCKYYILPEDFCVKLPEHVSLEEGALVEPLSVAVHSSKLGNIKPGSHVAIYGAGPVGLLVAAVASAFGAESVTIIDLVESRLNLAKELGATATVQVDFKDTPKESAAKVVAANNGIAPDVVIDASGAEASINSAINAIRPGGTYVQVGMGKPDVSFPIATLIGKELTVKGSFRYGYGDYPLAVSLLASGKVNVKKLITHEVKFEDAAEAFQLVRDGKAIKCIINGPE fold5_WT_idx000936 test +nadph N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSEPIRVLVTGAAGQIAYSLLYSIGNGSVFGKDQPIILVLLDITPMMGVLDGVLMELQDCALPLLKDVIATDKEEIAFKDLDVAILVGSMPRRDGMERKDLLKANVKIFKCQGAALDKYAKKSVKVIVVGNPANTNCLTASKSAPSIPKENFSCLTRLDHNRAKAQIALKLGVTSDDVKNVIIWGNHSSTQYPDVNHAKVKLQAKEVGVYEAVKDDSWLKGEFITTVQQRGAAVIKARKLSSAMSAAKAICDHVRDIWFGTPEGEFVSMGIISDGNSYGVPDDLLYSFPVTIKDKTWKIVEGLPINDFSREKMDLTAKELAEEKETAFEFLSSA fold5_WT_idx000937 test +nadph O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1 MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRVLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV fold5_MD_idx000945 test +nadph O=CCCC(=O)O MSQARPATVLGAMEMGRRMDVTSSSASVRAFLQRGHTEIDTAFVYANGQSETILGDLGLGLGRSGCKVKIATKAAPMFGKTLKPADVRFQLETSLKRLQCPRVDLFYLHFPDHGTPIEETLQACHQLHQEGKFVELGLSNYVSWEVAEICTLCKKNGWIMPTVYQGMYNAITRQVETELFPCLRHFGLRFYAFNPLAGGLLTGRYKYQDKDGKNPESRFFGNPFSQLYMDRYWKEEHFNGIALVEKALKTTYGPTAPSMISAAVRWMYHHSQLKGTQGDAVILGMSSLEQLEQNLALVEEGPLEPAVVDAFDQAWNLVAHECPNYFR fold5_WT_idx000945 test +nadph CO MADADLDKQVNTAGAWPIATGGYYSQHNSPLAQINKSNVKNVKAAWSFSTGVLNGHEGAPLVIGDMMYVHSAFPNNTYALNLNDPGKIVWQHKPKQDASTKAVMCCDVVDRGLAYGAGQIVKKQANGHLLALDAKTGKINWEVEVCDPKVGSTLTQAPFVAKDTVLMGCSGAELGVRGAVNAFDLKTGELKWRAFATGSDDSVRLAKDFNSANPHYGQFGLGTKTWEGDAWKIGGGTNWGWYAYDPKLNLFYYGSGNPAPWNETMRPGDNKWTMTIWGRDLDTGMAKWGYQKTPHDEWDFAGVNQMVLTDQPVNGKMTPLLSHIDRNGILYTLNRENGNLIVAEKVDPAVNVFKKVDLKTGTPVRDPEFATRMDHKGTNICPSAMGFHNQGVDSYDPESRTLYAGLNHICMDWEPFMLPYRAGQFFVGATLAMYPGPNGPTKKEMGQIRAFDLTTGKAKWTKWEKFAAWGGTLYTKGGLVWYATLDGYLKALDNKDGKELWNFKMPSGGIGSPMTYSFKGKQYIGSMYGVGGWPGVGLVFDLTDPSAGLGAVGAFRELQNHTQMGGGLMVFSL fold5_WT_idx000961 test +menadione O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1 MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHISDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV fold5_MD_idx000967 test +menadione N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21 MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAR fold5_MD_idx000970 test +menadione O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1 MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFLIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV fold5_MD_idx000973 test +menadione OCc1ccccc1 MSFGALRQLLLIACLALPSLAATNLPTADFDYVVVGAGNAGNVVAARLTEDPDVSVLVLEAGVSDENVLGAEAPLLAPGLVPNSIFDWNYTTTAQAGYNGRSIAYPRGRMLGGSSSVHYMVMMRGSTEDFDRYAAVTGDEGWNWDNIQQFVRKNEMVVPPADNHNTSGEFIPAVHGTNGSVSISLPGFPTPLDDRVLATTQEQSEEFFFNPDMGTGHPLGISWSIASVGNGQRSSSSTAYLRPAQSRPNLSVLINAQVTKLVNSGTTNGLPAFRCVEYAEQEGAPTTTVCAKKEVVLSAGSVGTPILLQLSGIGDENDLSSVGIDTIVNNPSVGRNLSDHLLLPAAFFVNSNQTFDNIFRDSSEFNVDLDQWTNTRTGPLTALIANHLAWLRLPSNSSIFQTFPDPAAGPNSAHWETIFSNQWFHPAIPRPDTGSFMSVTNALISPVARGDIKLATSNPFDKPLINPQYLSTEFDIFTMIQAVKSNLRFLSGQAWADFVIRPFDPRLRDPTDDAAIESYIRDNANTIFHPVGTASMSPRGASWGVVDPDLKVKGVDGLRIVDGSILPFAPNAHTQGPIYLVGKQGADLIKADQ fold5_WT_idx000989 test +menadione O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1 MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAN fold5_MD_idx000993 test +menadione COc1ccc(CO)cc1O MSFGALRQLLLIACLALPSLAATNLPTADFDYVVVGAGNAGNVVAARLTEDPDVSVLVLEAGVSDENVLGAEAPLLAPGLVPNSIFDWNYTTTAQAGYNGRSIAYPRGRMLGGSSSVHYMVMMRGSTEDFDRYAAVTGDEGWNWDNIQQFVRKNEMVVPPADNHNTSGEFIPAVHGTNGSVSISLPGFPTPLDDRVLATTQEQSEEFFFNPDMGTGHPLGISWSIASVGNGQRSSSSTAYLRPAQSRPNLSVLINAQVTKLVNSGTTNGLPAFRCVEYAEQEGAPTTTVCAKKEVVLSAGSVGTPILLQLSGIGDENDLSSVGIDTIVNNPSVGRNLSDHLLLPAAFFVNSNQTFDNIFRDSSEFNVDLDQWTNTRTGPLTALIANHLAWLRLPSNSSIFQTFPDPAAGPNSAHWETIFSNQWFHPAIPRPDTGSFMSVTNALISPVARGDIKLATSNPFDKPLINPQYLSTEFDIFTMIQAVKSNLRFLSGQAWADFVIRPFDPRLRDPTDDAAIESYIRDNANTIFHPVGTASMSPRGASWGVVDPDLKVKGVDGLRIVDGSILPFAPNAHTQGPIYLVGKQGADLIKADQ fold5_WT_idx000995 test +menadione O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1 MKQYLELMQKVLDEGTQKNDRTKTGTLSIFGHQMRFNLQDGFPLVTTKRCHLRSIIHELLWFLQGDTNIAYLHENNVTIWDEWADKNGDLGPVYGKQWRAWPTPDGRHIDQITTVLNQLKNDPDSRRIIVSAWNVGELDKMALAPCHAFFQFYVADGKLSCQLYQRSCDVFLGLPFNIASYALLVHMMAQQCDLEVGDFVWTGGDTHLYSNHMDQTHLQLSREPRPLPKLIIKRKPESIFDYRFEDFEIEGYDPHPGIKAPVAI fold5_MD_idx001000 test +menadione CCCCO MKKPLRTSLLMLCLATPLAALAAGVDEAAIRATEQAGGEWLSHGRTYAEQRFSPLKQIDASNVRSLGLAWYMDLDNTRGLEATPLFHDGVIYTSMSWSRVIAVDAASGKELWRYDPEVAKVKARTSCCDAVNRGVALWGDKVYVGTLDGRLIALDAKTGKAIWSQQTTDPAKPYSITGAPRVVKGKVIIGNGGAEYGVRGFVSAYDADTGKLAWRFYTVPGDPALPYEHPELREAAKTWQGDQYWKLGGGGTVWDSMAYDPELDLLYVGTGNGSPWNREVRSPGGGDNLYLSSILAIRPDTGKLAWHYQVTPGDSWDFTATQQITLAELNIDGKPRKVLMQAPKNGFFYVLDRTNGKLISAEKFGKVTWAEKVDLATGRPVEAPGVRYEKEPIVMWPSPFGAHNWHSMSFNPGTGLVYIPYQEVPGVYRNEGKDFVTRKAFNTAAGFADATDVPAAVVSGALLAWDPVKQKAAWKVPYPTHWNGGTLSTAGNLVFQGTAAGQMHAYSADKGEALWQFEAQSGIVAAPMTFELAGRQYVAIMAGWGGVATLTGGESMNLPGMKNRSRLLVFALDGKAQLPPPAPAPAKVERVPQPVTAAPEQVQAGKQLYGQFCSVCHGMGTISGGLIPDLRQSSDATREHFQQIVLQGALKPLGMPSFDDSLKPEEVEQIKLYVMSREYEDYMARHKAAP fold5_WT_idx001001 test +menadione N[C@@H](CO)C(=O)O MLKREMNIADYDAELWQAMEQEKVRQEEHIELIASENYTSPRVMQAQGSQLTNKYAEGYPGKRYYGGCEYVDIVEQLAIDRAKELFGADYANVQPHSGSQANFAVYTALLEPGDTVLGMNLAHGGHLTHGSPVNFSGKLYNIVPYGIDATGHIDYADLEKQAKEHKPKMIIGGFSAYSGVVDWAKMREIADSIGAYLFVDMAHVAGLVAAGVYPNPVPHAHVVTTTTHKTLAGPLGGLILAKGGSEELYKKLNSAVFPGGQGGPLMHVIAGKAVALKEAMEPEFKTYQQQVAKNAKAMVEVFLERGYKVVSGGTDNHLFLVDLVDKNLTGKEADAALGRANITVNKNSVPNDPKSPFVTSGIRVGTPAITRRGFKEAEAKELAGWMCDVLDSINDEAVIERIKGKVLDICARYPVYA fold5_MD_idx001005 test +phenylglyoxal CCCCCCC(O)C(=O)[O-] MSQNLFNVEDYRKLRQKRLPKMVYDYLEGGAEDEYGVKHNRDVFQQWRFKPKRLVDVSRRSLQAEVLGKRQSMPLLIGPTGLNGALWPKGDLALARAATKAGIPFVLSTASNMSIEDLARQCDGDLWFQLYVIHREIAQGMVLKALHTGYTTLVLTTDVAVNGYRERDLHNRFKIPMSYSAKVVLDGCLHPRWSLDFVRHGMPQLANFVSSQTSSLEMQAALMSRQMDASFNWEALRWLRDLWPHKLLVKGLLSAEDADRCIAEGADGVILSNHGGRQLDCAISPMEVLAQSVAKTGKPVLIDSGFRRGSDIVKALALGAEAVLLGRATLYGLAARGETGVDEVLTLLKADIDRTLAQIGCPDITSLSPDYLQNEGVTNTAPVDHLIGKGTHA fold5_WT_idx001006 test +p-nitrobenzaldehyde N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1O MLNNAMSVVILAAAKGTRMYSDLPKVLHTLAGKAMVQHVIDAANELGAAHVHLVYGHGGDLLKQALKDDNLNWVLQAEQLGTGHAMQQAAPFFADDEDILMLYGDVPLISVETLQRLRDAKPQGGIGLLTVKLDDPTGYGRITRENGKVTGIVEHKDATDEQRQIQEINTGILIANGADMKRWLAKLTNNNAQGEYYITDIIALAYQEGREIVAVHPQRLSEVEGVNNRLQLSRLERVYQSEQAEKLLLAGVMLRDPARFDLRGTLTHGRDVEIDTNVIIEGNVTLGHRVKIGTGCVIKNSVIGDDCEISPYTVVEDANLAAACTIGPFARLRPGAELLEGAHVGNFVEMKKARLGKGSKAGHLTYLGDAEIGDNVNIGAGTITCNYDGANKFKTIIGDDVFVGSDTQLVAPVTVGKGATIAAGTTVTRNVGENALAISRVPQTQKEGWRRPVKKK fold5_MD_idx001022 test +menadione COc1ccccc1O MFVSPKIALFGVASVLSAAHVLSAVAQEARTVSNPPTYILEPITKSRAKLETFAQNRATFPGEVLLDMNVTYLDRQVYNPATARYDRVRLRGYQDARQARPSGADTPLVGPTIDVRPGETVRITLNNMLPQDSTCGIGGGSANTPHCFNGTNLHSHGLWVNPSGNGDNVLVSIRPGVEFQYEYNIPADHPAGTFWYHPHLHGSTALQVSSGMSGALIIRGDRMPTPTETGDLDRLLKQPDGSDIPERVLVLQQIQYACTDSDGGITYDCKPGQVGGIESYDQFGPGSWPASGRFTSINGQVLGQLAPAVAGSIERWRMIHAGVRDTINFEIRRKTGTAALRTLTAADTHRWIDQNCGKDAIPYGVVAQDGLTMAQVQMRQQAVLQPGYRVDALVVLPQAGDYCLVDAAAPAAASVNQIAPSRRLLGIVTAVEGNAVNGEIGTYLQDWLISAAERTMAQDVAGKVIDDLKGEMRLSSFIPHPDIAPGEVTGEQQLVFNIDVKQPGGTFFEIDGKPYDTSRIDRTLPLGGVDEWTLRSDFVSHPFHIHVNPFQIIKIVDAAGNDVSALGANDDGDPQYAGLKNVWKDTLWIKNPGTDPSTSYTITVRTRYQRYIGEFVLHCHILDHEDQGMMQNVRITLPDGHGGTVTGHH fold5_WT_idx001024 test +menadiol CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MTLLRTPLPVPHGFTTREGGVSEGPFRSLNLSAATGDDPERVAENQRRVLAAFGHPPVAGLRQVHGTEVHPVEGPGLWEGDGLLTRTPGLLLRVGVADCYPLLLYHPKGAVGALHAGWRGVVGGILPKALERLEAVYRLDPTEVHLAIGPGIGGACYQVGEEVVARFAEAGLFTFREDPAAPGKYLLDLEKALLLQARRAGLREERIYRVGLCTHCAPNLFSHRRDRGRTGRMWGLVMLPPR fold5_WT_idx001044 test +menadiol CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MELEKFVDPMPIMKTAIPKKTSKDGDYYEIEMKEFSQKLHRDLNPTRLWGYDGQFPGPTIEVMRGKPARIKWMNNLPDTHFLPIDRSIHHVAHEPEVRTVVHLHGSETTPASDGYPEAWFTKDFAEVGSFFEQETYEYPNDQRAATLWYHDHAMGITRLNVYAGLSGLYIIRDPREEQLNLPKGEFDIPLLIQDRSFNDDGSLFYPAQPANPAPNLPNPSVLPFFVGDTILVNGKVWPYLQVEPRKYRFRILNGSNSRSYQLALDSEAPFYQIASDGGLLRRTVSLQAFDIRPAERIEAIIDFSKFEGQTITLKNNASTDATADVMQFQVVLPLSGEDTSIIPQNLSYIPSLQQNDVKRIRNLKISGTTDEYGRPLLLLNNKLWSDPVEEKPCLGTTEIWSFVNVTNVPHPMHIHLVQFQLLDHRAFNVELYNENGQIELVGPTIPPKINERGWKDTITAPAGQITRVIARFAPFSGYYVWHCHILEHEDYDMMRPFVVIDPKTEKERR fold5_WT_idx001048 test +daunorubicin CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS MVTFLEKISERAKKLNKTIALPETEDIRTLQAAAKILERGIADIVLVGNEADIKALAGDLDLSKAKIVDPKTYEKKDEYINAFYELRKHKGITLENAAEIMSDYVYFAVMMAKLGEVDGVVSGAAHSSSDTLRPAVQIVKTAKGAALASAFFIISVPDCEYGSDGTFLFADSGMVEMPSVEDVANIAVISAKTFELLVQDVPKVAMLSYSTKGSAKSKLTEATIASTKLAQELAPDIAIDGELQVDAAIVPKVAASKAPGSPVAGKANVFIFPDLNCGNIAYKIAQRLAKAEAYGPITQGLAKPINDLSRGCSDEDIVGAVAITAVQAAAQDK fold5_MD_idx001050 test +nadph NCCc1c[nH]c2ccccc12 MSTPSVHCLKPSPLHLPSGIPGSPGRQRRHTLPANEFRCLTPEDAAGVFEIEREAFISVSGNCPLNLDEVQHFLTLCPELSLGWFVEGRLVAFIIGSLWDEERLTQESLALHRPRGHSAHLAALAVHRSFRQQGKGSVLLWRYLHHVGAQPAVRRAVLMCEDALVPFYQRFGFHPAGPCAIVVGSLTFTEMHCSLRGHAALRRNSDR fold5_MD_idx001069 test +nadph CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 GPSTDLVIGNKGFDGGIDSAILR fold5_WT_idx001070 test +nadph O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 MDRRGFNRRVLLGGAAAATSLSIAPEVAGAAPAAKGITARTAPAGGEVRHLKMYAEKLADGQMGYGFEKGKASVPGPLIEVNEGDTLHIEFTNTMDVRASLHVHGLDYEISSDGTAMNKSDVEPGGTRTYTWRTHKPGRRDDGTWRPGSAGYWHYHDHVVGTEHGTGGIRNGLYGPVIVRRKGDVLPDATHTIVFNDMTINNRKPHTGPDFEATVGDRVEIVMITHGEYYHTFHMHGHRWADNRTGILTGPDDPSRVIDNKITGPADSFGFQIIAGEGVGAGAWMYHCHVQSHSDMGMVGLFLVKKPDGTIPGYEPHEHGGATAKSGESGEPTGGAAAHEHEH fold5_WT_idx001071 test +nadph CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGEFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTEAPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDPHK fold5_WT_idx001073 test +nadp+ COc1cccc(OC)c1O MNTDRRALLKLTAGLLLSPLARGQAPFPEPPVLKSREGLLQVRLKVAPTPVTVAGREARLWTYGGSFPGPTLRVRPGDTVRLELENLLPESTNLHWHGLPISPKVDDPFLEIPPRETWSYVFTVPQDLAGTFWYHPHLHGRVAPQLFAGLAGALVVESPVDGIPELREAEEHLLVLKDLELASGRPAAHTPMDWINGKEGNLLLVNGASRPTLRAGKATLRLRLLNASNARYFLLKLEAHPLYLIASDGGFLEEPYEVPELLLAPGERAEVLVRFQKEGAFRLLALPYDRGVHMMGGMEHMGHGGMAMGTSQRPQTLLTLVAPPRPKPLPLPKALAKLPALSPNQARVTRRITFTEDMMAGRFFINGKTFDHRRVDFRGRVGDLEVWELENQGDMDHPFHLHTHPFQVLSVNGKAFPYRALKDVVNLKAKEVVRLLVPLRNLPGKTVFHCHIVEHEDRGMMGILEVS fold5_WT_idx001075 test +5-amino-6-(5'-phosphoribosylamino)uracil Oc1ccccc1O MLAFDFFLQASAGSILPLQALAKADPLEVAEPVTAQILPEGEGTTAMLGFMGSTPGPELRARQGEQFDIDVQNRIEEGSAVHWHGARRDDNMDGVPVMTQDLIEPGDEKEYSFAAPDAATIWYHSHQGSAEQVARGTRGPLIVEMGPPDVDHGDLTVLPDWWIIHEDGVLSDEFTNMSGDAHRGYLGNFARASLSPVEEVAGDDRVRSRVINAATDRIFPLGRQGVDGTVVGLDGMTLVSPRQPSDLTLAPAQRADHIMDATSPDPVGFGLISRDGRYFLPAHDVFGSNTARWPFWIVPLLPNLADEPDAKGHVTLTMGTEDTPLHPLPQAGMMSANIWAFNFLEILPDAPFHSPKRGETHRIQLYNDTGFPHGIHLHGHHFAADGADGSLGFLRDTTLVPAGEQRDLNCVFDNPGRWLVHCHMLGMALGGMDTWVPDAPL fold5_WT_idx001076 test +4-hydroxycinnamyl aldehyde O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MKDTIVLYPNLGRGHLVSMVELGKLILTHHPSLSITILILTPPTTPSTTTTTLACDSNAQYIATVTATTPSITFHRVPLAALPFNTPFLPPHLLSLELTRHSTQNIAVALQTLAKASNLKAIVIDFMNFNDPKALTENLNNNVPTYFYYTSGASTLALLLYYPTIHPTLIEKKDTDQPLQIQIPGLSTITADDFPNECKDPLSYACQVFLQIAETMMGGAGIIVNTFEAIEEEAIRALSEDATVPPPLFCVGPVISAPYGEEDKGCLSWLNLQPSQSVVLLCFGSMGRFSRAQLKEIAIGLEKSEQRFLWVVRTELGGADDSAEELSLDELLPEGFLERTKEKGMVVRDWAPQAAILSHDSVGGFVTHCGWNSVLEAVCEGVPMVAWPLYAAQKMNRMVMVKEMKVALAVNENKDGFVSSTELGDRVRELMESDKGKEIRQRIFKMKMSAAEAMAEGGTSRASLDKLAKLWKQS fold5_MD_idx001084 test +nadph CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O MSGQGKRLMVMAGGTGGHVFPGLAVAHHLMAQGWQVRWLGTADRMEADLVPKHGIEIDFIRISGLRGKGIKALIAAPLRIFNAWRQARAIMKAYKPDVVLGMGGYVSGPGGLAAWSLGIPVVLAEQNGIAGLTNKWLAKIATKVMQAFPGAFPNAEVVGNPVRTDVLALPLPQQRLAGREGPVRVLVVGGSQGARILNQTMPQVAAKLGDSVTIWHQSGKGSQQSVEQAYAEAGQPQHKVTEFIDDMAAAYAWADVVVCRSGALTVSEIAAAGLPALFVPFQHKDRQQYWNALPLEKAGAAKIIEQPQLSVDAVANTLAGWSRETLLTMAERARAASIPDATERVANEVSRVARA fold5_MD_idx001096 test +nadph CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MTGITRRRLLSLGAGAAFLTAIRPFDSIAQDAHMGHGAASSATATAGRPLPLPPLIEPDASGVVELKVQTGRHSFEEGSEAASAGINGAYLGPLVRLKNGETVTLSVENGMDEETTLHWHGLFVPSALDGGPHNLIAAGAEWKPKVTVNQPASFNWFHPHLHGNTARQAHMGIAGLMVVTDGKDAERGLPEDYGVDDIPLVLQDRRVIEGDKVYQPDIMDLMHGFRGDKLIVNGVVSPEARVPASIVRLRILNGANARNFHIRLSDNRPLLVIASDGGFIGKPEAVERLTISPGERYEVLVDFSKGEAADLLTYGDDSGGDDLHLMRFVVDSTLRGKITAVPDRLDGPDAADEKLSVKRRSFFFDERMAENMKLMMAKPSADPHAGHNMGNMDMSSMSSAMDHDMHGARTSADAGPALEALTSGVEMAIAGKPFDMDRIDVEAKLGSWEIWDLTTKEMPHPFHIHGASFRILSLNGKAPPAHQSGWKDTALIDGKAEILVHFDREGAKSHPFMFHCHVLEHEDVGMMAQFVTV fold5_WT_idx001099 test +nadp+ O=P([O-])([O-])[O-] MENGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYGEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMYEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGMSTVPEVIVARHCGLRVFGFSLIANKVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLPDKAS fold5_MD_idx001106 test +glyceraldehyde Oc1ncnc2[nH]cnc12 MENGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYGEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMYEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGMSTVPEVIVARHCGLRVFGFSLITNAVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLPDKAS fold5_MD_idx001107 test +glyceraldehyde O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O MENGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYGEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMFEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGMSTVPEVIVARHCGLRVFGFSLITNKVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLPDKAS fold5_MD_idx001115 test +nadph O=P([O-])([O-])NP(=O)([O-])[O-] MKPYQRQFIEFALNKQVLKFGEFTLKSGRKSPYFFNAGLFNTGRDLALLGRFYAEALVDSGIEFDLLFGPAYKGIPIATTTAVALAEHHDKDLPYCFNRKEAQDHGEGGSLVGSALQGRVMLVDDVITAGTAIRESMEIIQAHGATLAGVLISLDRQERGRGEISAIQEVERDYGCKVISIITLKDLIAYLEEKPDMAEHLAAVRAYREEFGV fold5_MD_idx001141 test +p-nitrobenzaldehyde C[n+]1cccc(C(=N)O)c1 MAGKKVLIVYAHQEPKSFNGSLKNVAVDELSRQGCTVTVSDLYAMNLEPRATDKDITGTLSNPEVFNYGVETHEAYKQRSLASDITDEQKKVREADLVIFQFPLYWFSVPAILKGWMDRVLCQGFAFDIPGFYDSGLLQGKLALLSVTTGGTAEMYTKTGVNGDSRYFLWPLQHGTLHFCGFKVLAPQISFAPEIASEEERKGMVAAWSQRLQTIWKEEPIPCTAHWHFGQ fold5_WT_idx001148 test +p-nitrobenzaldehyde Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MKIYTKNGDKGQTRIIGKQILYKNDPRVAAYGEVDELNSWVGYTKSLINSHTQVLSNELEEIQQLLFDCGHDLATPADDERHSFKFKQEQPTVWLEEKIDNYTQVVPAVKKAILPGGTQLASALHVARTITRRAERQIVQLMREEQINQDVLIFINRLSDYFFAAARYANYLEQQPDMLYRNSKDVFR fold5_MD_idx001156 test +2-carboxybenzaldehyde CC1=C2N=C(C=C3N=C(C(C)=C4N[C@@](C)([C@@H]5N=C1[C@](C)(CCC(O)=NC[C@@H](C)OP(=O)(O)O[C@H]1[C@@H](O)[C@@H]([n+]6c[nH]c7cc(C)c(C)cc76)O[C@@H]1CO)[C@H]5CC(=N)O)[C@@](C)(CC(=N)O)[C@@H]4CCC(=N)[O-])[C@@](C)(CC(=N)O)[C@@H]3CCC(=N)[O-])C(C)(C)[C@@H]2CCC(=N)[O-].[Co] MKIYTKNGDKGQTRIIGKQILYKNDPRVAAYGEVDELNSWVGYTKSLINSHTQVLSNELEEIQQLLFDCGHDLATPADDERHSFKFKQEQPTVWLEEKIDNYTQVVPAVKKFILPGGTQLASALHVARTITRRAERQIVQLMREEQINQDVLIFINRLSDYFFAAARYANYLEQQPDMLYRNSKDVAR fold5_MD_idx001159 test +pyridine-2-aldehyde CC1=C2N=C(C=C3N=C(C(C)=C4N[C@@](C)([C@@H]5N=C1[C@](C)(CCC(O)=NC[C@@H](C)OP(=O)(O)O[C@H]1[C@@H](O)[C@@H]([n+]6c[nH]c7cc(C)c(C)cc76)O[C@@H]1CO)[C@H]5CC(=N)O)[C@@](C)(CC(=N)O)[C@@H]4CCC(=N)[O-])[C@@](C)(CC(=N)O)[C@@H]3CCC(=N)[O-])C(C)(C)[C@@H]2CCC(=N)[O-].[Co] MKIYTKNGDKGQTRIIGKQILYKNDPRVAAYGEVDELNSWVGYTKSLINSHTQVLSNELEEIQQLLFDCGHDLATPADDERHSFKFKQEQPTVWLEEKIDNYTQVVPAVKKFILPGGTQLASALHVARTITRRAERQIVQLMREEQINQDVLIFINRLADYFFAAARYANYLEQQPDMLYRNSKDVFR fold5_MD_idx001162 test +nadp+ N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MDFYYLPGSAPCRAVQMTAAAVGVELNLKLTNLMAGEHMKPEFLKINPQHCIPTLVDNGFALWESRAICTYLAEKYGKDDKLYPKDPQKRAVVNQRLYFDAGTLYQRFADYYYPQIFAKQPANAENEKKMKDAVDFLNTFLDGHKYVAGDSLTIADLTVLATVSTYDVAGFELAKYPHVAAWYERTRKEAPGAAINEAGIEEFRKYFEK fold5_MD_idx001166 test +4-nitroso-n-phenylaniline OO MGTQPARKLRNRVFPHPHNHRKEKPMANDQVPASKCPVMHGANTTGQNGNLNWWPNALNLDILHQHDRKTNPMDDGFNYAEAFQQLDLAAVKQDLHHLMTDSQSWWPADWGHYGGLMIRMAWHAAGTYRIADGRGGAATGNQRFAPLNSWPDNVNLDKARRLLWPIKKKYGNKLSWGDLIILAGTMAYESMGLKVYGFAGGREDIWHPEKDIYWGAEKEWLASSDHRYGSEDRESLENPLAAVQMGLIYVNPEGVDGHPDPLCTAQDVRTTFARMAMNDEETVALTAGGHTVGKCHGNSKAELIGPEPEGADVVEQGLGWHNQNGKGVGRETMSSGIEGAWTTHPTQWDNGYFYMLFNHEWELKKSPAGAWQWEPVNIKEEDKPVDVEDPNIRHNPIMTDADMAMIKDPIYRQISERFYREPDYFAEVFAKAWFKLTHRDLGPKSRYLGPDVPQEDLIWQDPIPPVDYTLSEGEIKELEQQILASGLTVSELVCTAWDSARTFRSSDYRGGANGARIRLEPQKNWPGNEPTRLAKVLAVLENIQANFAKPVSLADLIVLGGGAAIAKAALDGGIEVNVPFLPGRGDATQAMTDAESFTPLEPIHDGYRNWLKQDYAVSPEELLLERTQLMGLTAPEMTVLIGGMRVLGTNHGGTKHGVFTDRVGVLSNDFFVNLTDMAYQWRPAGNNLYEIGDRQTGEVKWTATKVDLVFGSNSILRSYAEVYAQDDNREKFVRDFVAAWTKVMNADRFDLPRG fold5_WT_idx001171 test +butanal OO MADSRDPASDQMQHWKEQRAAQKADVLTTGAGNPVGDKLNVITVGPRGPLLVQDVVFTDEMAHFDRERIPERVVHAKGAGAFGYFEVTHDITKYSKAKVFEHIGKKTPIAVRFSTVAGESGSADTVRDPRGFAVKFYTEDGNWDLVGNNTPIFFIRDPILFPSFIHSQKRNPQTHLKDPDMVWDFWSLRPESLHQVSFLFSDRGIPDGHRHMNGYGSHTFKLVNANGEAVYCKFHYKTDQGIKNLSVEDAARLSQEDPDYGIRDLFNAIATGKYPSWTFYIQVMTFNQAETFPFNPFDLTKVWPHKDYPLIPVGKLVLNRNPVNYFAEVEQIAFDPSNMPPGIEASPDKMLQGRLFAYPDTHRHRLGPNYLHIPVNCPYRARVANYQRDGPMCMQDNQGGAPNYYPNSFGAPEQQPSALEHSIQYSGEVRRFNTANDDNVTQVRAFYVNVLNEEQRKRLCENIAGHLKDAQIFIQKKAVKNFTEVHPDYGSHIQALLDKYNAEKPKNAIHTFVQSGSHLAAREKANL fold5_WT_idx001177 test +benzaldehyde N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MGDNIVLYYFDARGKAELIRLIFAYLGIEYTDKRFGVNGDAFVEFKNFKKEKDTPFEQVPILQIGDLILAQSQAIVRYLSKKYNICGESELNEFYADMIFCGVQDIHYKFNNTNLFKQNETTFLNEDLPKWSGYFEKLLKKNHTNNNNDKYYFVGNNLTYADLAVFNLYDDIETKYPSSLKNFPLLKAHNEFISNLPNIKNYITNRKESVF fold5_MD_idx001180 test +nad+ N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MPNYKLLYFNMRGRAEIIRYIFAYLDIKYEDHRIEQADWPKIKPTLPFGKIPVLEVEGLTLHQSLAIARYLTKNTDLAGKTELEQCQVDAVVDTLDDFMSLFPWAEENQDLKERTFNDLLTRQAPHLLKDLDTYLGDKEWFIGNYVTWADFYWDIYSTTLLVLKPDLLGIYPRLVSLRNKVQAIPAISAWILKRPQTKL fold5_MD_idx001184 test +nad+ N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MKLYYKVGAASLAPHIILSEAGLPYELEAVDLKAKKTADGGDYFAVNPRGAVPALEVKPGTVITQNAAILQYIGDHSDVAAFKPAYGSIERARLQEALGFCSDLHAAFSGLFAPNLSEEARAGVIANINRRLGQLEAMLSDKNAYWLGDDFTQPDAYASVIIGWGVGQKLDLSAYPKALKLRERVLARPNVQKAFKEEGLN fold5_MD_idx001192 test +nad+ OO QLNATFYSGTCPNASAIVRSTIQQAFQSDTRIGASLIRLHFHDCFVDGCDASILLDDSGSIQSEKNAGPNANSARGFNVVDNIKTALENTCPGVVSCSDILALASEASVSLTGGPSWTVLLGRRDSLTANLAGANSAIPSPFEGLSNITSKFSAVGLNTNDLVALSGAHTFGRARCGVFNNRLFNFSGTNGPDPTLNSTLLSSLQQLCPQNGSASTITNLDLSTPDAFDNNYFANLQSNNGLLQSDQELFSTLGSATIAVVTSFASNQTLFFQAFAQSMINMGNISPLTGSNGEIRLDCKKVDGS fold5_WT_idx001193 test +nad+ O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1 MSSSGIVLYGTDLSPCVRTVKLTLNVLNLDYEYKEVNLQAGEHLSEEYVKKNPQHTVPMLDDNGTFIWDSHAIAAYLVDKYAKSDELYPKDLAKRAIVNQRLFFDASVIYASIANVCRPFWINGVTEVPQEKLDAVHQGLKLLEAFLGNSPYLAGDSLTLADLSTGPTVSAVPAAVDIDPATYPKVTAWLDRLNKLPYYKEINEAPAQSYVAFLRSKWTKLGDK fold5_MD_idx001194 test +imp O=N[O-] MGFSPLISCSAMGALILSCLLLQASNSNAQLRPDFYFRTCPSVFNIIGDIIVDELRTDPRIAASLLRLHFHDCFVRGCDASILLDNSTSFRTEKDAAPNANSARGFGVIDRMKTSLERACPRTVSCADVLTIASQISVLLSGGPWWPVPLGRRDSVEAFFDLANTALPSPFFTLAQLKKAFADVGLNRPSDLVALSGGHTFGRAQCQFVTPRLYNFNGTNRPDPTLDPTYLVQLRALCPQNGNGTVLVNFDVVTPNTFDRQYYTNLRNGKGLIQSDQELFSTPGADTIPLVNLYSSNTFAFFGAFVDAMIRMGNLRPLTGTQGEIRQNCRVVNSRIRGMENDDGVVSSI fold5_WT_idx001195 test +nad+ CC(C)(OO)c1ccccc1 MVSQETIKHVKDLIAENEIFVASKTYCPYCHAALNTLFEKLKVPRSKVLVLQLNDMKEGADIQAALYEINGQRTVPNIYINGKHIGGNDDLQELRETGELEELLEPILAN fold5_WT_idx001210 test +nad+ OCc1ccccc1 MKYFPLFPTLVFAARVVAFPAYASLAGLSQQELDAIIPTLEAREPGLPPGPLENSSAKLVNDEAHPWKPLRPGDIRGPCPGLNTLASHGYLPRNGVATPVQIINAVQEGLNFDNQAAVFATYAAHLVDGNLITDLLSIGRKTRLTGPDPPPPASVGGLNEHGTFEGDASMTRGDAFFGNNHDFNETLFEQLVDYSNRFGGGKYNLTVAGELRFKRIQDSIATNPNFSFVDFRFFTAYGETTFPANLFVDGRRDDGQLDMDAARSFFQFSRMPDDFFRAPSPRSGTGVEVVIQAHPMQPGRNVGKINSYTVDPTSSDFSTPCLMYEKFVNITVKSLYPNPTVQLRKALNTNLDFFFQGVAAGCTQVFPYGRD fold5_WT_idx001218 test +nad+ N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MSEFKGCPMGHGAAPQNGDGGDSGDTGNGWHGAQMDFARDMSYGDYLGLDQILSAQHPLSPDHNEMLFIVQHQTTELWMKLMLHELRAARDGVKSDQLQPAFKMLARVSRIMDQLVQAWNVLATMTPPEYSAMRPYLGASSGFQSYQYREIEFILGNKNAAMLRPHAHRPEHLELVETALHTPSMYDEAIRLMARRGFQIDPEVVERDWTQPTQYNASVEAAWLEVYRNPSAHWELYELGEKFVDLEDAFRQWRFRHVTTVERVIGFKRGTGGTEGVSYLRRMLDVVLFPELWKLRTDL fold5_WT_idx001219 test +3alpha-hydroxy-5beta-cholanate [Mg+2] MMLSATQPLSEKLPAHGCRHVAIIMAGNGRWAKKQGKIRAFGHKAGAKSVRRAVSFAANNGIEALTLYAFSSENWNRPAQEVSALMELFVWALDSEVKSLHRHNVRLRIIGDTSRFNSRLQERIRKSEALTAGNTGLTLNIAANYGGRWDIVQGVRQLAEKVQQGNLQPDQIDEEMLNQHVCMHELAPVDLVIRTGGEHRISNFLLWQIAYAELYFTDVLWPDFDEQDFEGALNAFANRERRFGGTEPGDETA fold5_MD_idx001225 test +nadph CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O MMLSATQPLSEKLPAHGCRHVAIIMAGNGRWAKKQGKIRAFGHKAGAKSVRRAVSFAANNGIEALTLYAFSSENWNRPAQEVSALMELFVWALDSEVKSLHRHNVRLRIIGDTSRFNSRLQERIRKSEALTAGNTGLTLNIAANYGGRWDIVQGVRQLAEKVQQGNLQPDQIDEEMLNQHVCMHELAPVDLVIRTGGEHRISNFLLWQIAYAELYFTDVLWPDFDEQDFEGALNAFANRERRFGGTEPGDETA fold5_MD_idx001228 test +5alpha-pregnan-3alpha,20alpha-diol CC(=O)OC[C@H](N)C(=O)O MASRIAKDVTELIGNTPLVYLNNVAEGCVGRVAAKLEMMEPCSSVKDRIGFSMISDAEKKGLIKPGESVLIEPTSGDTGVGLAFTAAAKGYKLIITMPASMSTERRIILLAFGVELVLTDPAKGMKGAIAKAEEILAKTPNGYMLQQFENPANPKIHYETTGPEIWKGTGGKIDGFVSGIGTGGTITGAGKYLKEQNANVKLYGVEPVESAILSGGKPGPHKIQGIGAGFIPSVLNVDLIDEVVQVSSDESIDMARQLALKEGLLVGISSGAAAAAAIKLAQRPENAGKLFVAIFPSFGERYLSTVLFDATRKEAEAMTFEA fold5_MD_idx001237 test +4-androsten-3alpha-ol-17-one O=C(O)c1cc([O-])ccc1O MNTAPNTQSTSARAAYYRRIDAFALTPLWESLHALVPKTPTTAIEPALWRYAEVRPLLAESGELISAMEAERRVLILENPALRGQSAITQSLYAGLQLILPGEVAPAHRHSQSALRLVLEGETAFTAVDGERIPMTPGDFIITPAHTWHDHGNTGNDAVVWLDGLDIPLVRFFEAGFAEKAEESVQRVSRAEGDSLARYGSNLVPLDSRRDAAQPSRLCHYPYKHTRAALADLARGDADPHYGHALRFNNPETGHSPMPTIGTFIQLLPAGFETRTRRSTDSTIVCCLEGGGTAQVGERTFQFAQNDIFVIPSWSALRLQAGPETVLFSYSDRPVQQALGLWKEERI fold5_WT_idx001254 test +estrone CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O MSWIKEGELSLWERFCANIIKAGPMPKHIAFIMDGNRRYAKECQVERQEGHSQGFNKLAETLRWCLNLGILEVTVYAFSIENFKRSKSEVDGLMDLARQKFSRLMEEKEKLQKHGVCIRVLGDLHLLPLDLQELIAQAVQATKNYNKCFLNVCFAYTSRHEISNAVREMAWGVEQGLLDPSDISESLLDKCLYTNRSPHPDILIRTSGEVRLSDFLLWQTSHSCLVFQPVLWPEYTFWNLFEAILQFQMNHSVLQKARDMYAEERKRQQLERDQATVTEQLLREGLQASGDAQLRRTRLHKLSARREERVQGFLQALELKRADWLARLGTASA fold5_MD_idx001257 test +(1s)-(+)-camphorquinone CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O MTGLYELVWRVLHALLCLHRTLTSWLRVRFGTWNWIWRRCCRAASAAVLAPLGFTLRKPPAVGRNRRHHRHPRGGSCLAAAHHRMRWRADGRSLEKLPVAMGLVITEVEQEPSFSDIASLVVWCMAVGISYISVYDHQGIFKRNNSRLMDEILKQQQELLGLDCSKYSPEFANSNDKDDQVLNCHLAVKVLSPEDGKADIVRAAQDFCQLVAQKQKRPTDLDVDTLASLLSSNGCPDPDLVLKFGPVDSTLGFLPWHIRLTEIVSLPSHLNISYEDFFSALRQYAACEQRLGK fold5_MD_idx001258 test +p-nitrobenzaldehyde C=C(C)CCOP(=O)(O)OP(=O)(O)O MTGLYELVWRVLHALLCLHRTLTSWLRVRFGTWNWIWRRCCRAASAAVLAPLGFTLRKPPAVGRNRRHHRHPRGGSCLAAAHHRMRWRADGRSLEKLPVHMGLVITEVEQEPSFSDIASLVVWCMAVGISYISVYDHQGIFKRNNSRLMDEILKQQQELLGLDCSKYSPEFANSNDKDDQVLNCHLAVKVLSPEDGKADIVRAAQDFCQLVAQKQKRPTDLDVDTLASLLSSNGCPDPDLVLKFGPVDSTLGFLPWHIRLTEIVSLPSHLNISYEDFFSALRQYAACEQRLAK fold5_MD_idx001260 test +p-nitrobenzaldehyde N[C@H](Cc1c[nH]c2ccccc12)C(=O)O MAHAMENSWTISKEYHIDEEVGFALPNPQENLPDFYNDWMFIAKHLPDLIESGQLRERVEKLNMLSIDHLTDHKSQRLARLVLGCITMAYVWGKGHGDVRKVLPRNIAVPYCQLSKKLELPPILVYADCVLANWKKKDPNKPLTYENMDVLFSFRDGDCSKGFFLVSLLVEIAAASAIKVIPTVFKAMQMQERDTLLKALLEIASCLEKALQVFHQIHDHVNPKAFFSVLRIYLSGWKGNPQLSDGLVYEGFWEDPKEFAGGSAGQSSVFQCFDVLLGIQQTAGGGHAAQFLQDMRRYMPPAHRNFLCSLESNPSVREFVLSKGDAGLREAYDACVKALVSLRSYHLQIVTKYILIPASQQPKENKTSEDPSKLEAKGTGGTDLMNFLKTVRSTTEKSLLKEG fold5_WT_idx001261 test +4-nitroacetophenone N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MLPPVPALADYGISPDHGFLPPEPPLDVLPDPFYARWEWMVSNLQSLLLSRRIRDVVDQMPILSTSYLQSEGEWRRAYVVLGFILHGYVWGGSKPSERIPPQITIPLLEVCKHLELPPVATYAGVCLWNYRSIFPEEAADDVSNLSCLNTFTGSLDEQWFYLISVAIEARGAPSLSLALQAIAAARAGNSLVVTESLQKLAEVIDEVGALLERMYENCDPYVFYHRIRPYLAGSKNMADAGLPHGLLYDDGSTKPEYRQYGGGSNAQSSLIQFWDIALGVEHRPTGETRSETDKDDKEGVTGAPRHGFIHEMRSYMPGPHRRFLEHVSTVANIREYVEARRSDKALCIAYDACLSMLRTLRDKHIQMVSRYIIIPSRDAKGRAPRSSSPRRHAATTNLANTRNSDGKNKKLRGTGGTALIPFLKQARDETGEPAIDAWARRLLSNAPTEASFAALSKVGEHPDGHLQVVGLSGTWAADDSEGGICHW fold5_WT_idx001263 test +nadh CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O MNLEKINELTAQDMAGVNAAILEQLNSDVQLINQLGYYIVSGGGKRIRPMIAVLAARAVGYEGNAHVTIAALIEFIATATLLHDDVVDESDMRRGKATANAAFGNAASVLVGDFIYTRAFQMMTSLGSLKVLEVMSEAVNVIAEGEVLQLMNVNDPDITEENYMRVIYSKTARLFEAAAQCSGILAGCTPEEEKGLQDYGRYLGTAFQLIDDLLDYNADGEQLGKNVGDDLNEGKPTLPLLHAMHHGTPEQAQMIRTAIEQGNGRHLLEPVLEAMNACGSLEWTRQRAEEEADKAIAALQVLPDTPWREALIGLAHIAVQRDR fold5_MD_idx001269 test +glyceraldehyde Cn1cc(C[C@H](N)C(=O)O)c2ccccc21 MEPHRPNVKTAVPLSLESYHISEEYGFLLPDSLKELPDHYRPWMEIANKLPQLIDAHQLQAHVDKMPLLSCQFLKGHREQRLAHLVLSFLTMGYVWQEGEAQPAEVLPRNLALPFVEVSRNLGLPPILVHSDLVLTNWTKKDPDGFLEIGNLETIISFPGGESLHGFILVTALVEKEAVPGIKALVQATNAILQPNQEALLQALQRLRLSIQDITKTLGQMHDYVDPDIFYAGIRIFLSGWKDNPAMPAGLMYEGVSQEPLKYSGGSAAQSTVLHAFDEFLGIRHSKESGDFLYRMRDYMPPSHKAFIEDIHSAPSLRDYILSSGQDHLLTAYNQCVQALAELRSYHITMVTKYLITAAAKAKHGKPNHLPGPPQALKDRGTGGTAVMSFLKSVRDKTLESILHPRG fold5_WT_idx001277 test +nadph C=[N+]([O-])OCC MHFPGHSSKKEESAQAALTKLNSWFPTTKNPVIISAPMYLIANGTLAAEVSKAGGIGFVAGGSDFRPGSSHLTALSTELASARSRLGLTDRPLTPLPGIGVGLILTHTISVPYVTDTVLPILIEHSPQAVWLFANDPDFEASSEPGAKGTAKQIIEALHASGFVVFFQVGTVKDARKAAADGADVIVAQGIDAGGHQLATGSGIVSLVPEVRDMLDREFKEREVVVVAAGGVADGRGVVGALGLGAEGVVLGTRFTVAVEASTPEFRRKVILETNDGGLNTVKSHFHDQINCNTIWHNVYDGRAVRNASYDDHAAGVPFEENHKKFKEAASSGDNSRAVTWSGTAVGLIKDQRPAGDIVRELREEAKERIKKIQAFAA fold5_WT_idx001291 test +nadph N[C@@H](Cc1ccc(O)cc1)C(=O)O MDSYVIQTDVDDSLSSVLDVHVNIGGRNSVQGRKKGRKARWDVRPSDMSNKTFSPIRAIVDNMKVQPNPNKTVISLSIGDPTVFGNLPTDPEVTQAMKDALDSGKYNGYAPSIGYLSSREEVASYYHCHEAPLEAKDVILTSGCSQAIELCLAVLANPGQNILIPRPGFSLYRTLAESMGIEVKLYNLLPEKSWEIDLKQLESLIDEKTACLVVNNPSNPCGSVFSKRHLQKILAVAERQCVPILADEIYGDMVFSDCKYEPLANLSTNVPILSCGGLAKRWLVPGWRLGWILIHDRRDIFGNEIRDGLVKLSQRILGPCTIVQGALKSILQRTPQEFYHDTLSFLKSNADLCYGALAAIPGLQPVRPSGAMYLMVGIEMEHFPEFENDVEFTERLIAEQAVHCLPATCFEYPNFFRVVITVPEVMMLEACSRIQEFCEQHYHCAEGSQEECDK fold5_MD_idx001303 test +nadph O=C(O)CCC(=O)C(=O)O MDSYVIQTDVDDSLSSVLDVHVNIGGRNSVQGRKKGRKARWDVRPSDMSNKTFSPIRAIVDNMKVQPNPNKTVISLSIGDPTVFGNLPTDPEVTQAMKDALDSGKYNGYAPSIGYLSSREEVASYYHCHEAPLEAKDVILTSGCSQAIELCLAVLANPGQNILIPRPGFSLYRTLAESMGIEVKLYNLLPEKSWEIDLKQLESLIDEKTACLVVNNPSNPCGSVFSKRHLQKILAVAERQCVPILADEIYGDMVFSDCKYEPLANLSTNVPILSCGGLAKRWLVPGWRLGWILIHDRRDIFGNEIRDGLVKLSQRILGPCTIVQGALKSILQRTPQEFYHDTLSFLKSNADLCYGALAAIPGLQPVRPSGAMYLMVGIEMEHFPEFENDVEFTERLIAEQAVHCLPATCFEYPNFFRVVITVPEVMMLEACSRIQEFCEQHYHCAEGSQEECDK fold5_MD_idx001305 test +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MLDAQTIATVKATIPLLVETGPKLTAHFYDRMFTHNPELKEIFNMSNQRNGDQREALFNAIAAYASNIENLPALLPAVEKIAQKHTSFQIKPEQYNIVGEHLLATLDEMFSPGQEVLDAWGKAYGVLANVFINREAEIYNENASKAGGWEGTRDFRIVAKTPRSALITSFELEPVDGGAVAEYRPGQYLGVWLKPEGFPHQEIRQYSLTRKPDGKGYRIAVKREEGGQVSNWLHNHANVGDVVKLVAPAGDFFMAVADDTPVTLISAGVGQTPMLAMLDTLAKAGHTAQVNWFHAAENGDVHAFADEVKELGQSLPRFTAHTWYRQPSEADRAKGQFDSEGLMDLSKLEGAFSDPTMQFYLCGPVGFMQFTAKQLVDLGVKQENIHYECFGPHKVL fold5_WT_idx001305 test +nadph N[C@@H](CCC(=O)O)C(=O)O MDSYVIQTDVDDSLSSVLDVHVNIGGRNSVQGRKKGRKARWDVRPSDMSNKTFNPIRAIVDNMKVQPNPNKTVISLSIGDPTVFGNLPTDPEVTQAMKDALDSGKYNGYAPSIGYLSSREEVASYYHCHEAPLEAKDVILTSGCSQAIELCLAVLANPGQNILIPRPGFSLYRTLAESMGIEVKLYNLLPEKSWEIDLKQLESLIDEKTACLVVNNPSNPCGSVFSKRHLQKILAVAERQCVPILADEIYGDMVFSDCKYEPLANLSTNVPILSCGGLAKRWLVPGWRLGWILIHDRRDIFGNEIRDGLVKLSQKILGPCTIVQGALKSILQRTPQEFYHDTLSFLKSNADLCYGALAAIPGLQPVRPSGAMYLMVGIEMEHFPEFENDVEFTERLIAEQAVHCLPATCFEYPNFFRVVITVPEVMMLEACSRIQEFCEQHYHCAEGSQEECDK fold5_MD_idx001306 test +nadph O=O MLAEKTRSIIKATVPVLEQQGTVITRTFYKNMLTEHTELLNIFNRTNQKVGAQPNALATTVLAAAKNIDDLSVLMDHVKQIGHKHRALQIKPEHYPIVGEYLLKAIKEVLGDAATPEIINAWGEAYQAIADIFITVEKKMYEEALWPGWKPFDITAKEYVASDIVEFTVKPKFGSGIELESLPITPGQYITVNTHPIRQENQYDALRHYSLCSASTKNGLRFAVKMEAARENFPAGLVSEYLHKDAKVGDEIKLSAPAGDFAINKELIHQNEVPLVLLSSGVGVTPLLAMLEEQVKCNPNRPIYWIQSSYDEKTQAFKKHVDELLAECANVDKIIVHTDTEPLINAAFLKEKSPAHADVYTCGSLAFMQAMIGHLKELEHRDDMIHYEPFGPKMSTVQV fold5_WT_idx001308 test +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MLTQKTKDIVKATAPVLAEHGYDIIKCFYQRMFEAHPELKNVFNMAHQEQGQQQQALARAVYAYAENIEDPNSLMAVLKNIANKHASLGVKPEQYPIVGEHLLAAIKEVLGNAATDDIISAWAQAYGNLADVLMGMESELYERSAEQPGGWKGWRTFVIREKRPESDVITSFILEPADGGPVVNFEPGQYTSVAIDVPALGLQQIRQYSLSDMPNGRSYRISVKREGGGPQPPGYVSNLLHDHVNVGDQVKLAAPYGSFHIDVDAKTPIVLISGGVGLTPMVSMLKVALQAPPRQVVFVHGARNSAVHAMRDRLREAAKTYENLDLFVFYDQPLPEDVQGRDYDYPGLVDVKQIEKSILLPDADYYICGPIPFMRMQHDALKNLGIHEARIHYEVFGPDLFAE fold5_WT_idx001311 test +nadph Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MQEIIDQFAIDKEKMEIIVSKLLEEMENGLQDKPSTLQMLPTYAPIPTGKEVGTFMGIDVGGTNLRVLLLEIPEPGVRGELKSVECIMPKTSTTVDQFFGFIAQKIKEFVENNNLKEKEIKAGLTFSFAVEQIAIDKGIQQSWSKGWDVKESIGKDIVEIFHNQLAKINVNNIRIVAFINDTVGTFANLAYDDASCGMGLIFGTGTNGCYIEKTSNFAASKLKSVYKEDYMIVNTEWGGLQFPELGLNRFDDMINDVSVNKDQQRYEKMSSGIYMGWLARLAIRELIEKKVIFERYADAEVFSNSPDDTQFNDKKKYSSRHTEIVEDTSPELSRVDTILKSLGVNDSTLEERKILKAITEAVVKRAAYLSAAATVALYRKMVPYMKERTTAGIDGTVYEKSVPFKRFYLEAIRLLQPKENFTCQLSKDGSGLGAVIVAAAVACKH fold5_MD_idx001313 test +nadph O=O MTLSEDTLRAVEATAGLIAAQGIEFTRAFYERMLTKNEELKNIFNLAHQRTLRQPKALLDSLVAYALNIRRINELYELKGKGLPVPPEHWAELQGFFSAAERVANKHTSFGIQPAQYQIVGAHLLATIEDRITKDKDILAEWAKAYQFLADLFIKREEEIYAATEGCKGGWRQTRTFRVEEKTRVNEIICKFRLVPAEEGAGVVEHRPGQYLAIFVRSPEHFQHQQIRQYSIISAPNSAYYEIAVHRDEKGTVSRYLHDYVSTGDLLEVAPPYGDFFLRYLEADEQAPADTQASQEFQMLQSGAINFAAEKTMPIVLISGGIGQTPLLSMLRFLAQKEGKETARPIFWIHAAHNSRVRAFKEEVDAIRETALPSLRVVTFLSEVRATDREGEDYDFAGRINLDRISELTKLEADNANPHYFFVGPTGFMTAVEEQLKTKSVPNSRIHFEMFGPFKASH fold5_WT_idx001314 test +nadph Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MIASHLLAYFFTELNHDQVQKVDQYLYHMRLSDETLLEISKRFRKEMEKGLGATTHPTAAVKMLPTFVRSTPDGTEHGEFLALDLGGTNFRVLWVKVTDNGLQKVEMENQIYAIPEDIMRGSGTQLFDHIAECLANFMDKLQIKDKKLPLGFTFSFPCHQTKLDESFLVSWTKGFKSSGVEGRDVVALIRKAIQRRGDFDIDIVAVVNATVGTMMTCGYDDHNCEIGLIVGTGSNACYMEEMRHIDMVEGDEGRMCINMEWGAFGDDGSLNDIRTEFDQEIDMGSLNPGKQLFEKMISGMYMGELVRLILVKMAKEELLFGGKLSPELLNTGRFETKDISDIEGEKDGIRKAREVLMRLGLDPTQEDCVATHRICQIVSTRSASLCAATLAAVLQRIKENKGEERLRSTIGVDGSVYKKHPHFAKRLHKTVRRLVPGCDVRFLRSEDGSGKGAAMVTAVAYRLADQHRARQKTLEHLQLSHDQLLEVKRRMKVEMERGLSKETHASAPVKMLPTYVCATPDGTEKGDFLALDLGGTNFRVLLVRVRNGKWGGVEMHNKIYAIPQEVMHGTGDELFDHIVQCIADFLEYMGMKGVSLPLGFTFSFPCQQNSLDESILLKWTKGFKASGCEGEDVVTLLKEAIHRREEFDLDVVAVVNDTVGTMMTCGFEDPHCEVGLIVGTGSNACYMEEMRNVELVEGEEGRMCVNMEWGAFGDNGCLDDFRTEFDVAVDELSLNPGKQRFEKMISGMYLGEIVRNILIDFTKRGLLFRGRISERLKTRGIFETKFLSQIESDCLALLQVRAILQHLGLESTCDDSIIVKEVCTVVARRAAQLCGAGMAAVVDRIRENRGLDALKVTVGVDGTLYKLHPHFAKVMHETVKDLAPKCDVSFLQSEDGSGKGAALITAVACRIREAGQR fold5_MD_idx001316 test +nadph Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C MDDRLFRNAMGKFATGVTVITTELNGAVHGMTANAFMSVSLNPKLVLVSIGEKAKMLEKIQQSKKYAVNILSQDQKVLSMNFAGQLEKPVDVQFEELGGLPVIKDALAQISCQVVNEVQAGDHTLFIGEVTDIKITEQDPLLFFSGKYHQLAQNEKVETSS fold5_WT_idx001319 test +nadph CCCC(=O)c1ccccc1 MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFARTTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGKRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG fold5_WT_idx001333 test +nadph CC(=O)CC(C)=O MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFARTTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGKRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG fold5_WT_idx001338 test +nadph N=c1nc(O)c2ncn(COC(CO)CO)c2[nH]1 MASYPCHQHASAFDQAARSRGHSNRRTALRPRRQQEATEVRLEQKMPTLLRVYIDGPHGMGKTTTTQLLVALGSRDDIVYVPEPMTYWQVLGASETIANIYTTQHRLDQGEISAGDAAVVMTSAEITMGMPYAVTDAVLAPHIGGEAGSSHAPPPALTLIFDRHPIAALLCYPAARYLMGSMTPQAVLAFVALIPPTLPGTNIVLGALPEDRHIDRLAKRQRPGERLDLAMLAAIRRVYGLLANTVRYLQGGGSWREDWGQLSGTAVPPQGAEPQSNAGPRPHIGDTLFTLFRAPELLAPNGDLYNVFAWALDVLAKRLRPMHVFILDYDQSPAGCRDALLQLTSGMVQTHVTTPGSIPTICDLARTFAREMGEAN fold5_MD_idx001342 test +nadph O=O MTATDNARQVTIIGAGLAGTLVARLLARNGWQVNLFERRPDPRIETGARGRSINLALAERGAHALRLAGLEREVLAEAVMMRGRMVHVPGTPPNLQPYGRDDSEVIWSINRDRLNRILLDGAEAAGASIHFNLGLDSVDFARQRLTLSNVSGERLEKRFHLLIGADGCNSAVRQAMASVVDLGEHLETQPHGYKELQITPEASAQFNLEPNALHIWPHGDYMCIALPNLDRSFTVTLFLHHQSPAAQPASPCFAQLVDGHAARRFFQRQFPDLSPMLDSLEQDFEHHPTGKLATLRLTTWHVGGQAVLLGDAAHPMVPFHGQGMNCALEDAVALAEHLQSAADNASALAAFTAQRQPDALAIQAMALENYVEMSSKVASPTYLLERELGQIMAQRQPTRFIPRYSMVTFSRLPYAQAMARGQIQEQLLKFAVANHSDLTSINLDAVEHEVTRCLPPLSHLC fold5_WT_idx001347 test +nadph O=c1ccc2ccccc2o1 MLASGMLLVALLVCLTVMVLMSVWQQRKSKGKLPPGPTPLPFIGNYLQLNTEQMYNSLMKISERYGPVFTIHLGPRRVVVLCGHDAVREALVDQAEEFSGRGEQATFDWVFKGYGVVFSNGERAKQLRRFSIATLRDFGVGKRGIEERIQEEAGFLIDALRGTGGANIDPTFFLSRTVSNVISSIVFGDRFDYKDKEFLSLLRMMLGIFQFTSTSTGQLYEMFSSVMKHLPGPQQQAFQLLQGLEDFIAKKVEHNQRTLDPNSPRDFIDSFLIRMQEEEKNPNTEFYLKNLVMTTLNLFIGGTETVSTTLRYGFLLLMKHPEVEAKVHEEIDRVIGKNRQPKFEDRAKMPYMEAVIHEIQRFGDVIPMSLARRVKKDTKFRDFFLPKGTEVYPMLGSVLRDPSFFSNPQDFNPQHFLNEKGQFKKSDAFVPFSIGKRNCFGEGLARMELFLFFTTVMQNFRLKSSQSPKDIDVSPKHVGFATIPRNYTMSFLPR fold5_WT_idx001350 test +nadph CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C MDPVVVLVLGLCCLLLLSIWKQNSGRGKLPPGPTPFPIIGNILQIDAKDISKSLTKFSECYGPVFTVYLGMKPTVVLHGYEAVKEALVDLGEEFAGRGSVPILEKVSKGLGIAFSNAKTWKEMRRFSLMTLRNFGMGKRSIEDRIQEEARCLVEELRKTNASPCDPTFILGCAPCNVICSVIFHNRFDYKDEEFLKLMESLNENVRILSSPWLQVYNNFPALLDYFPGIHKTLLKNADYIKNFIMEKVKEHQKLLDVNNPRDFIDCFLIKMEQENNLEFTLESLVIAVSDLFGAGTETTSTTLRYSLLLLLKHPEVAARVQEEIERVIGRHRSPCMQDRSRMPYTDAVIHEIQRFIDLLPTNLPHAVTRDVRFRNYFIPKGTDIITSLTSVLHDEKAFPNPKVFDPGHFLDESGNFKKSDYFMPFSAGKRMCVGEGLARMELFLFLTSILQNFKLQSLVEPKDLDITAVVNGFVSVPPSYQLCFIPI fold5_WT_idx001353 test +nadph CC1(C)[C@H]2CC[C@]1(C)C(=O)C2 MLASGMLLVALLVCLTVMVLMSVWQQRKSKGKLPPGPTPLPFIGNYLQLNTEQMYNSLMKISERYGPVFTIHLGPRRVVVLCGHDAVREALVDQAEEFSGRGEQATFDWVFKGYGVVFSNGERAKQLRRFSIATLRDFGVGKRGIEERIQEEAGFLIDALRGTGGANIDPTFFLSRTVSNVISSIVFGDRFDYKDKEFLSLLRMMLGIFQFTSTSTGQLYEMFSSVMKHLPGPQQQAFQLLQGLEDFIAKKVEHNQRTLDPNSPRDFIDSFLIRMQEEEKNPNTEFYLKNLVMTTLNLFIGGTETVSTTLRYGFLLLMKHPEVEAKVHEEIDRVIGKNRQPKFEDRAKMPYMEAVIHEIQRFGDVIPMSLARRVKKDTKFRDFFLPKGTEVYPMLGSVLRDPSFFSNPQDFNPQHFLNEKGQFKKSDAFVPFSIGKRNCFGEGLARMELFLFFTTVMQNFRLKSSQSPKDIDVSPKHVGFATIPRNYTMSFLPR fold5_WT_idx001354 test +nadph CCOc1ccc2c(C(F)(F)F)cc(=O)oc2c1 MELSVLLFLALLTGLLLLLVQRHPNTHDRLPPGPRPLPLLGNLLQMDRRGLLKSFLRFREKYGDVFTVHLGPRPVVMLCGVEAIREALVDKAEAFSGRGKIAMVDPFFRGYGVIFANGNRWKVLRRFSVTTMRDFGMGKRSVEERIQEEAQCLIEELRKSKGALMDPTFLFQSITANIICSIVFGKRFHYQDQEFLKMLNLFYQTFSLISSVFGQLFELFSGFLKYFPGAHRQVYKNLQEINAYIGHSVEKHRETLDPSAPKDLIDTYLLHMEKEKSNAHSEFSHQNLNLNTLSLFFAGTETTSTTLRYGFLLMLKYPHVAERVYREIEQVIGPHRPPELHDRAKMPYTEAVIYEIQRFSDLLPMGVPHIVTQHTSFRGYIIPKDTEVFLILSTALHDPHYFEKPDAFNPDHFLDANGALKKTEAFIPFSLGKRICLGEGIARAELFLFFTTILQNFSMASPVAPEDIDLTPQECGVGKIPPTYQIRFLPR fold5_WT_idx001358 test +d-xylose Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MKKTKIVCTIGPKTESEEMLAKMLDAGMNVMRLNFSHGDYAEHGQRIQNLRNVMSKTGKTAAILLDTKGPEIRTMKLEGGNDVSLKAGQTFTFTTDKSVIGNSEMVAVTYEGFTTDLSVGNTVLVDDGLIGMEVTAIEGNKVICKVLNNGDLGENKGVNLPGVSIALPALAEKDKQDLIFGCEQGVDFVAASFIRKRSDVIEIREHLKAHGGENIHIISKIENQEGLNNFDEILEASDGIMVARGDLGVEIPVEEVIFAQKMMIEKCIRARKVVITATQMLDSMIKNPRPTRAEAGDVANAILDGTDAVMLSGESAKGKYPLEAVSIMATICERTDRVMNSRLEFNNDNRKLRITEAVCRGAVETAEKLDAPLIVVATQGGQSARAVRKYFPDATILALTTNEKTAHQLVLSKGVVPQLVKEITSTDDFYRLGKELALQSGLAHKGDVVVMVSGALVPSGTTNTASVHVL fold5_MD_idx001369 test +3-fluoro-d-glucose N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MEFSLLLLLAFLAGLLLLLFRGHPKAHGRLPPGPSPLPVLGNLLQMDRKGLLRSFLRLREKYGDVFTVYLGSRPVVVLCGTDAIREALVDQAEAFSGRGKIAVVDPIFQGYGVIFANGERWRALRRFSLATMRDFGMGKRSVEERIQEEARCLVEELRKSKGALLDNTLLFHSITSNIICSIVFGKRFDYKDPVFLRLLDLFFQSFSLISSFSSQVFELFPGFLKHFPGTHRQIYRNLQEINTFIGQSVEKHRATLDPSNPRDFIDVYLLRMEKDKSDPSSEFHHQNLILTVLSLFFAGTETTSTTLRYGFLLMLKYPHVTERVQKEIEQVIGSHRPPALDDRAKMPYTDAVIHEIQRLGDLIPFGVPHTVTKDTQFRGYVIPKNTEVFPVLSSALHDPRYFETPNTFNPGHFLDANGALKRNEGFMPFSLGKRICLGEGIARTELFLFFTTILQNFSIASPVPPEDIDLTPRESGVGNVPPSYQIRFLAR fold5_WT_idx001381 test +methylglyoxal CCOc1ccc2ccc(=O)oc2c1 MGDSHVDTSSTVSEAVAEEVSLFSMTDMILFSLIVGLLTYWFLFRKKKEEVPEFTKIQTLTSSVRESSFVEKMKKTGRNIIVFYGSQTGTAEEFANRLSKDAHRYGMRGMSADPEEYDLADLSSLPEIDNALVVFCMATYGEGDPTDNAQDFYDWLQETDVDLSGVKFAVFGLGNKTYEHFNAMGKYVDKRLEQLGAQRIFELGLGDDDGNLEEDFITWREQFWPAVCEHFGVEATGEESSIRQYELVVHTDIDAAKVYMGEMGRLKSYENQKPPFDAKNPFLAAVTTNRKLNQGTERHLMHLELDISDSKIRYESGDHVAVYPANDSALVNQLGKILGADLDVVMSLNNLDEESNKKHPFPCPTSYRTALTYYLDITNPPRTNVLYELAQYASEPSEQELLRKMASSSGEGKELYLSWVVEARRHILAILQDCPSLRPPIDHLCELLPRLQARYYSIASSSKVHPNSVHICAVVVEYETKAGRINKGVATNWLRAKEPAGENGGRALVPMFVRKSQFRLPFKATTPVIMVGPGTGVAPFIGFIQERAWLRQQGKEVGETLLYYGCRRSDEDYLYREELAQFHRDGALTQLNVAFSREQSHKVYVQHLLKQDREHLWKLIEGGAHIYVCGDARNMARDVQNTFYDIVAELGAMEHAQAVDYIKKLMTKGRYSLDVWS fold5_WT_idx001384 test +methylglyoxal C=C(C)[C@@H]1CC=C2CCC[C@@H](C)[C@@]2(C)C1 MQFFSLVSIFLFLSFLFLLRKWKNSNSQSKKLPPGPWKIPILGSMLHMIGGEPHHVLRDLAKKYGPLMHLQLGEISAVVVTSRDMAKEVLKTHDVVFASRPKIVAMDIICYNQSDIAFSPYGDHWRQMRKICVMELLNAKNVRSFSSIRRDEVVRLIDSIRSDSSSGELVNFTQRIIWFASSMTCRSAFGQVLKGQDIFAKKIREVIGLAEGFDVVDIFPTYKFLHVLSGMKRKLLNAHLKVDAIVEDVINEHKKNLAAGKSNGALGGEDLIDVLLRLMNDTSLQFPITNDNIKAVIVDMFAAGTETSSTTTVWAMAEMMKNPSVFTKAQAEVREAFRDKVSFDENDVEELKYLKLVIKETLRLHPPSPLLVPRECREDTDINGYTIPAKTKVMVNVWALGRDPKYWDDAESFKPERFEQCSVDFFGNNFEFLPFGGGRRICPGMSFGLANLYLPLAQLLYHFDWKLPTGIMPRDLDLTELSGITIARKGGLYLNATPYQPSRE fold5_WT_idx001387 test +methylglyoxal O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1 MTEPIFMVGARGCGKTTVGRELARALGYEFVDTDIFMQHTSGMTVADVVAAEGWPGFRRRESEALQAVATPNRVVATGGGMVLLEQNRQFMRAHGTVVYLFAPAEELALRLQASPQAHQRPTLTGRPIAEEMEAVLREREALYQDVAHYVVDATQPPAAIVSELMQTMRLPAA fold5_MD_idx001387 test +d-glucose N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MISYVAGALLLAFGLALISVWKFAGGKHRGAKYPNSLPCLPFIGSLLHIGNHLPPHILFCKLQEKYGSLYSFRMGSHYIVIVNHHEHAKEVLLKKGKTFGGRPRAVTTDILTRNAKDIAFANYSPSWKFHRKVVHAALSMFGEGTVAIEKIISREATSLCQSLISFQDNPLDMAPELTRAVTNVVCALCFNTRYKRCDPEFEEMLAYSKGIVDTVAKDSLVDIFPWLQIFPNKDLDILKRSVAIRDKLLQKKLKEHKEAFCNEEVNDLLDALLKAKLSMENNNSNISQEVGLTDDHLLMTVGDIFVAGVETTTTVLKWTMAYLLHYPEVQTKIQEELDFKVGFGRHPVLSDRRILPYLDATISEVLRIRPVAPLLIPHVALQESSIAEYTIPQDARVVINLWSLHHDPNEWENPEEFNPERFLDENGNHVYSPSQSYLPFGAGIRVCLGEALAKMEVFLFLSWILQRFTLELPAGDSLPDLDGKFGVVLQVKKFRVTTKLREAWKNIDLTT fold5_WT_idx001396 test +indole-3-acetaldehyde N=C(N)NCCC[C@H](N)C(=O)O MEEKEILWNEAKAFIAACYQELGKEEEVKDRLADIKSEIDLTGSYVHTKEELEHGAKMAWRNSNRCIGRLFWNSLNVIDRRDVRTKEEVRDALFHHIETATNNGKIRPTITIFPPEEKGEKQVEIWNHQLIRYAGYESDGERIGDPASCSLTAACEELGWRGERTDFDLLPLIFRMKGDEQPVWYELPRSLVIEVPITHPDIEAFSDLELKWYGVPIISDMKLEVGGIHYNAAPFNGWYMGTEIGARNLADEKRYDKLKKVASVIGIAADYNTDLWKDQALVELNKAVLHSYKKQGVSIVDHHTAASQFKRFEEQEEEAGRKLTGDWTWLIPPISPAATHIFHRSYDNSIVKPNYFYQDKPYE fold5_WT_idx001406 test +4-chlorophenylglyoxal O=C(O)/C=C/c1ccccc1 MDLLLLEKSLIAVFVAVILATVISKLRGKKLKLPPGPIPIPIFGNWLQVGDDLNHRNLVDYAKKFGDLFLLRMGQRNLVVVSSPDLTKEVLLTQGVEFGSRTRNVVFDIFTGKGQDMVFTVYGEHWRKMRRIMTVPFFTNKVVQQNREGWEFEAASVVEDVKKNPDSATKGIVLRKRLQLMMYNNMFRIMFDRRFESEDDPLFLRLKALNGERSRLAQSFEYNYGDFIPILRPFLRGYLKICQDVKDRRIALFKKYFVDERKQIASSKPTGSEGLKCAIDHILEAEQKGEINEDNVLYIVENINVAAIETTLWSIEWGIAELVNHPEIQSKLRNELDTVLGPGVQVTEPDLHKLPYLQAVVKETLRLRMAIPLLVPHMNLHDAKLAGYDIPAESKILVNAWWLANNPNSWKKPEEFRPERFFEEESHVEANGNDFRYVPFGVGRRSCPGIILALPILGITIGRMVQNFELLPPPGQSKVDTSEKGGQFSLHILNHSIIVMKPRNC fold5_WT_idx001414 test +p-nitrobenzaldehyde Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNAELAIARETKEIVETEVKLRSSIPV fold5_MD_idx001423 test +d-glucose Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MKVLVINAGASSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV fold5_MD_idx001425 test +all-trans-retinal O=O MDSFPVINMEKLEGQERAATMKLINDACENWGFFELVNHSIPVELMDEVERLTKEHYKKCMEQRFKELMASKVEGAVVDANDMDWESTFFIRHLPVSNLSEIPDLTDEHRKVMKEFAEKLEKLAEQVLDLLCENLGLEKGYLKMAFAGTTTGLPTFGTKVSNYPPCPRPELFKGLRAHTDAGGLILLFQDDRVAGLQLLKDGEWVDVPPMNHSIVINLGDQVEVITNGKYKSVMHRVVAQTDGNRMSLASFYNPGSDAVIFPAPALVEKEAEEKKEVYPKFVFEDYMNLYAGLKFQAKEPRFEVMKMKAVETANLSPITT fold5_WT_idx001432 test +glyceraldehyde [Mg+2] MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGAHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV fold5_MD_idx001435 test +glyceraldehyde NC[C@H](O)c1ccc(O)c(O)c1 MSELEKAVVALIDVFHQYSGREGDKHKLKKSELKELINNELSHFLEEIKEQEVVDKVMETLDSDGDGECDFQEFMAFVAMITTACHEFFEHE fold5_WT_idx001435 test +glyceraldehyde CC(=O)[O-] MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTALEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV fold5_MD_idx001436 test +nadph CC(C)(C)c1ccc(O)c(O)c1 MSLIATVGPTGGVKNRLNIVDFVKNEKFFTLYVRSLELLQAKEQHDYSSFFQLAGIHGLPFTEWAKERPSMNLYKAGYCTHGQVLFPTWHRTYLSVLEQILQGAAIEVAKKFTSNQTDWVQAAQDLRQPYWDWGFELMPPDEVIKNEEVNITNYDGKKISVKNPILRYHFHPIDPSFKPYGDFATWRTTVRNPDRNRREDIPGLIKKMRLEEGQIREKTYNMLKFNDAWERFSNHGISDDQHANSLESVHDDIHVMVGYGKIEGHMDHPFFAAFDPIFWLHHTNVDRLLSLWKAINPDVWVTSGRNRDGTMGIAPNAQINSETPLEPFYQSGDKVWTSASLADTARLGYSYPDFDKLVGGTKELIRDAIDDLIDERYGSKPSSGARNTAFDLLADFKGITKEHKEDLKMYDWTIHVAFKKFELKESFSLLFYFASDGGDYDQENCFVGSINAFRGTAPETCANCQDNENLIQEGFIHLNHYLARDLESFEPQDVHKFLKEKGLSYKLYSRGDKPLTSLSVKIEGRPLHLPPGEHRPKYDHTQARVVFDDVAVHVIN fold5_WT_idx001439 test +pyridine-3-aldehyde CC(C)NC[C@H](O)c1ccc(O)c(O)c1 MSLIATVGPTGGVKNRLNIVDFVKNEKFFTLYVRSLELLQAKEQHDYSSFFQLAGIHGLPFTEWAKERPSMNLYKAGYCTHGQVLFPTWHRTYLSVLEQILQGAAIEVAKKFTSNQTDWVQAAQDLRQPYWDWGFELMPPDEVIKNEEVNITNYDGKKISVKNPILRYHFHPIDPSFKPYGDFATWRTTVRNPDRNRREDIPGLIKKMRLEEGQIREKTYNMLKFNDAWERFSNHGISDDQHANSLESVHDDIHVMVGYGKIEGHMDHPFFAAFDPIFWLHHTNVDRLLSLWKAINPDVWVTSGRNRDGTMGIAPNAQINSETPLEPFYQSGDKVWTSASLADTARLGYSYPDFDKLVGGTKELIRDAIDDLIDERYGSKPSSGARNTAFDLLADFKGITKEHKEDLKMYDWTIHVAFKKFELKESFSLLFYFASDGGDYDQENCFVGSINAFRGTAPETCANCQDNENLIQEGFIHLNHYLARDLESFEPQDVHKFLKEKGLSYKLYSRGDKPLTSLSVKIEGRPLHLPPGEHRPKYDHTQARVVFDDVAVHVIN fold5_WT_idx001442 test +5alpha-androstane-3alpha-ol-17-one Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHKVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV fold5_MD_idx001449 test +5alpha-androstane-3alpha-ol-17-one N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O MSRVVITGVSGTIANRLEINDFVKNDKFFSLYIQALQVMSSVPPQENVRSFFQIGGIHGLPYTPWDGITGDQPFDPNTQWGGYCTHGSVLFPTWHRPYVLLYEQILHKHVQDIAATYTTSDKAAWVQAAANLRQPYWDWAANAVPPDQVIVSKKVTITGSNGHKVEVDNPLYHYKFHPIDSSFPRPYSEWPTTLRQPNSSRPNATDNVAKLRNVLRASQENITSNTYSMLTRVHTWKAFSNHTVGDGGSTSNSLEAIHDGIHVDVGGGGHMGDPAVAAFDPIFFLHHCNVDRLLSLWAAINPGVWVSPGDSEDGTFILPPEAPVDVSTPLTPFSNTETTFWASGGITDTTKLGYTYPEFNGLDLGNAQAVKAAIGNIVNRLYGASVFSGFAAATSAIGAGSVASLAADVPLEKAPAPAPEAAAQPPVPAPAHVEPAVRAVSVHAAAAQPHAEPPVHVSAGGHPSPHGFYDWTARIEFKKYEFGSSFSVLLFLGPVPEDPEQWLVSPNFVGAHHAFVNSAAGHCANCRSQGNVVVEGFVHLTKYISEHAGLRSLNPEVVEPYLTNELHWRVLKADGSVGQLESLEVSVYGTPMNLPVGAMFPVPGNRRHFHGITHGRVGGSRHAIV fold5_WT_idx001449 test +5alpha-androstane-3alpha-ol-17-one Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTACGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV fold5_MD_idx001450 test +5alpha-androstane-3alpha-ol-17-one Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHAVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV fold5_MD_idx001453 test +5alpha-androstane-3alpha-ol-17-one CCOO MSRQSISLRFPLLLLLLSPSPVFSADPGAPAPVNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPEIWTWLRTTLRPSPSFIHFLLTHGRWLWDFVNATFIRDTLMRLVLTVRSNLIPSPPTYNIAHDYISWESFSNVSYYTRILPSVPRDCPTPMDTKGKKQLPDAEFLSRRFLLRRKFIPDPQSTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDNLERQYQLRLFKDGKLKYQMLNGEVYPPSVEEAPVLMHYPRGIPPQSQMAVGQEVFGLLPGLMLYATIWLREHNRVCDLLKAEHPTWGDEQLFQTARLILIGETIKIVIEEYVQQLSGYFLQLKFDPELLFGAQFQYRNRIAMEFNQLYHWHPLMPDSFRVGPQDYSYEQFLFNTSMLVDYGVEALVDAFSRQPAGRIGGGRNIDHHILHVAVDVIKESRVLRLQPFNEYRKRFGMKPYTSFQELTGEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEMGAPFSLKGLLGNPICSPEYWKASTFGGEVGFNLVKTATLKKLVCLNTKTCPYVSFHVPDPRQEDRPGVERPPTEL fold5_WT_idx001454 test +5alpha-androstane-3alpha-ol-17-one [Fe+3] SRLPPATRDKLADEITFFPA fold5_WT_idx001459 test +nadph Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O1 MSLSNKLTLDKLDVKGKRVVMRVDFNVPMKNNQITNNQRIKAAVPSIKFCLDNGAKSVVLMSHLGRPDGVPMPDKYSLEPVAVELKSLLGKDVLFLKDCVGPEVEKACANPAAGSVILLENLRFHVEEEGKGKDASGNKVKAEPAKIEAFRASLSKLGDVYVNDAFGTAHRAHSSMVGVNLPQKAGGFLMKKELNYFAKALESPERPFLAILGGAKVADAIQLINNMLDKVNEMIIGGGMAFTFLKVLNNMEIGTSLFDEEGAKIVKDLMSKAEKNGVKITLPVDFVTADKFDENAKTGQATVASGIPAGWMGLDCGPESSKKYAEAVTRAKQIVWNGPVGVFEWEAFARGTKALMDEVVKATSRGCITIIGGGDTATCCAKWNTEDKVSHVSTGGGASLELLEGKVLPGVDALSNI fold5_MD_idx001469 test +5beta-androstane-3,17-dione N=c1ccn([C@H]2CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(O)n1 MSLSNKLTLDKLDVKGKRVVMRVDFNVPMKNNQITNNQRIKAAVPSIKFCLDNGAKSVVLMSHLGRPDGVPMPDKYSLEPVAVELKSLLGKDVLFLKDCVGPEVEKACANPAAGSVILLENLRFHVEEEGKGKDASGNKVKAEPAKIEAFRASLSKLGDVYVNDAFGTAHRAHSSMVGVNLPQKAGGFLMKKELNYFAKALESPERPFLAILGGAKVADAIQLINNMLDKVNEMIIGGGMAFTFLKVLNNMEIGTSLFDEEGAKIVKDLMSKAEKNGVKITLPVDFVTADKFDENAKTGQATVASGIPAGWMGLDCGPESSKKYAEAVTRAKQIVWNGPVGVFEWEAFARGTKALMDEVVKATSRGCITIIGGGDTATCCAKWNTEDKVSHVSTGGGASLELLEGKVLPGVDALSNI fold5_MD_idx001472 test +p-nitrobenzaldehyde [C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+3] MKIRFVFILSVLISGVCCISKNVSRRVANRMTAHSRFLFVHDKYKRNKNFKLKNNKEENNFINLYTVKNPLKCKIVDKINLVRPNSPNEVYHLEINHNGLFKYLEGHTCGIIPYYNELDNNPNNQINKDHNIINTTNHTNHNNIALSHIKKQRCARLYSISSSNNMENLSVAIKIHKYEQTENAPNITNYGYCSGFIKNLKINDDIYLTGAHGYFNLPNDAIQKNTNFIFIATGTGISPYISFLKKLFAYDKNNLYNRNSNYTGYITIYYGVYNEDSILYLNELEYFQKMYPNNINIHYVFSYKQNSDATSFYVQDEIYKRKTEFLNLFNNYKCELYICGHKSIRYKVMDILKSHDQFDEKKKKRVHVEVY fold5_WT_idx001475 test +9,10-phenanthroquinone N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(O)n1 MSLSNKLTLDKLDVKGKRVVMRVDFNVPMKNNQITNNQRIKAAVPSIKFCLDNGAKSVVLMSHLGRPDGVPMPDKYSLEPVAVELKSLLGKDVLFLKDCVGPEVEKACANPAAGSVILLENLRFHVEEEGKGKDASGNKVKAEPAKIEAFRASLSKLGDVYVNDAFGTAHRAHSSMVGVNLPQKAGGFLMKKELNYFAKALESPERPFLAILGGAKVADRIQLINNMLDKVNEMIIGGGMAFTFLKVLNNMEIGTSLFDEEGAKIVKDLMSKAEKNGVKITLPVDFVTADKFDENAKTGQATVASGIPAGWMGLDCGPESSKKYAEAVTRAKQIVWNGPVGVFEWEAFARGTKALMDEVVKATSRGCITIIGGGDTATCCAKWNTEDKVSHVSTGGGASLELLEGKVLPGVDALSNI fold5_MD_idx001477 test +nadp+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MTKKIKCALIGPGNIGTDLLAKLQRSPVLEPIWMVGIDPESDGLKRAREMGIKTTADGVDGLIPHMQADGVQIVFDATSAYVHADNSRKVNALGALMIDLTPAAIGPFCVPTVNLKEHVGKGEMNVNMVTCGGQATIPMVAAVSRVQPVAYGEIVATVSSKSAGPGTRKNIDEFTRTTAGAVEKVGGAKKGKAIIILNPAEPPLIMRDTVHCLLESEPDQAKITESIHAMIKEVQKYVPGYKLVNGPVFDGLRVSVYLEVEGLGDYLPKYAGNLDIMTAAAARTAEMFAEEILAGQLTLQPVHA fold5_WT_idx001481 test +nadp+ N[C@@H](CC(=O)O)C(=O)O MPMDFQPTSSHSNWVVQKFGGASVGKFPVQIVDDIVKHYSKPDGPNNNVAVVCSARSSYTKAEGTTSRLLKCCDLASQESEFQDIIEVIRQDHIDNADRFILNPALQAKLVDDTNKELELVKKYLNASKVLGEVSSRTVDLVMSCGEKLSCLFMTALCNDRGCKAKYVDLSHIVPSDFSASALDNSFYTFLVQALKEKLAPFVSAKERIVPVFTGFFGLVPTGLLNGVGRGYTDLCAALIAVAVNADELQVWKEVDGIFTADPRKVPEARLLDSVTPEEASELTYYGSEVIHPFTMEQVIRAKIPIRIKNVQNPLGNGTIIYPDNVAKKGESTPPHPPENLSSSFYEKRKRGATAITTKNDIFVINIHSNKKTLSHGFLAQIFTILDKYKLVVDLISTSEVHVSMALPIPDADSLKSLRQAEEKLRILGSVDITKKLSIVSLVGKHMKQYIGIAGTMFTTLAEEGINIEMISQGANEINISCVINESDSIKALQCIHAKLLSERTNTSNQFEHAIDERLEQLKRLGI fold5_MD_idx001484 test +nadp+ N[C@@H](CC(=O)O)C(=O)O MPMDFQPTSSHSNWVVQKFGGTSVGKFPVQIVDDIVKHYSKPDGPNNNVAVVCSARSSYTKAEGTTSRLLKCCDLASQESEFQDIIEVIRQDHIDNADRFILNPALQAKLVDDTNKELELVKKYLNASKVLGEVSSRTVDLVMSCGEKLSCLFMTALCNDRGCKAKYVDLSHIVPSDFSASALDNSFYTFLVQALKEKLAPFVSAKERIVPVFTGFFGLVPTGLLNGVGRGYTDLCAALIAVAVNADELQVWKEVDGIFTADPRKVPEARLLDSVTPEEASELTYYGSEVIHPFTMEQVIRAKIPIRIKNVQNPLGNGTIIYPDNVAKKGESTPPHPPENLSSSFYEKRKRGATAITTKNDIFVINIHSNKKTLSHGFLAQIFTILDKYKLVVDLISTSEVHVSMALPIPDADSLKSLAQAEEKLRILGSVDITKKLSIVSLVGKHMKQYIGIAGTMFTTLAEEGINIEMISQGANEINISCVINESDSIKALQCIHAKLLSERTNTSNQFEHAIDERLEQLKRLGI fold5_MD_idx001490 test +nadp+ N[C@@H](CC(=O)O)C(=O)O MPMDFQPTSSHSNWVVQKFGGTSVGKFPVQIVDDIVKHYSKPDGPNNNVAVVCSARSSYTKAEGTTSRLLKCCDLASQESEFQDIIEVIRQDHIDNADRFILNPALQAKLVDDTNKELELVKKYLNASKVLGEVSSRTVDLVMSCGEKLSCLFMTALCNDRGCKAKYVDLSHIVPSDFSASALDNSFYTFLVQALKEKLAPFVSAKERIVPVFTGFFGLVPTGLLNGVGRGYTDLCAALIAVAVNADELQVWKAVDGIFTADPRKVPEARLLDSVTPEEASELTYYGSEVIHPFTMEQVIRAKIPIRIKNVQNPLGNGTIIYPDNVAKKGESTPPHPPENLSSSFYEKRKRGATAITTKNDIFVINIHSNKKTLSHGFLAQIFTILDKYKLVVDLISTSEVHVSMALPIPDADSLKSLRQAEEKLRILGSVDITKKLSIVSLVGKHMKQYIGIAGTMFTTLAEEGINIEMISQGANEINISCVINESDSIKALQCIHAKLLSERTNTSNQFEHAIDERLEQLKRLGI fold5_MD_idx001491 test +nadp+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSQQFNVAIFGATGAVGETMLEVLQEREFPVDELFLLASERSEGKTYRFNGKTVRVQNVEEFDWSQVHIALFSAGGELSAKWAPIAAEAGVVVIDNTSHFRYDYDIPLVVPEVNPEAIAEFRNRNIIANPNCSTIQMLVALKPIYDAVGIERINVTTYQSVSGAGKAGIDELAGQTAKLLNGYPAETNTFSQQIAFNCIPQIDQFMDNGYTKEEMKMVWETQKIFNDPSIMVNPTCVRVPVFYGHAEAVHVETRAPIDAEQVMDMLEQTDGIELFRGADFPTQVRDAGGKDHVLVGRVRNDISHHSGINLWVVADNVRKGAATNAVQIAELLVRDYF fold5_WT_idx001493 test +nadp+ O=P([O-])([O-])[O-] MGLSIGIVGATGQVGQVMRTLLDERDFPASAVRFFASARSQGRKLAFRGQEIEVEDAETADPSGLDIALFSAGSAMSKVQAPRFAAAGVTVIDNSSAWRKDPDVPLVVSEVNFERDAHRRPKGIIANPNCTTMAAMPVLKVLHDEARLVRLVVSSYQAVSGSGLAGVAELAEQARAVIGGAEQLVYDGGALEFPPPNTYVAPIAFNVVPLAGSLVDDGSGETDEDQKLRFESRKILGIPDLLVSGTCVRVPVFTGHSLSINAEFAQPLSPERARELLDGATGVQLVDVPTPLAAAGVDESLVGRIRRDPGVPDGRGLALFVSGDNLRKGAALNTIQIAELLTADL fold5_WT_idx001496 test +nadph N[C@@H](CC(=O)O)C(=O)O MALVVQKYGGTSVGDLERIHKVAQRIAHYREKGHRLAVVVSAMGHTTDELIALAKRVNPRPPFRELDLLTTTGEQVSVALLSMQLWAMGIPAKGFVQHQIGITTDGRYGDARILEVNPARIREALDQGFVAVIAGAMGTTPEGEITTLGRGGSDTTAVAIAAALGAKECEIYTDTEGVYTTDPHLIPEARKLSVIGYDQMLEMAALGARVLHPRAVYYAKRYGVVLHVRSSFSYNPGTLVKEVAMEMDKAVTGVALDLDHAQIGLIGIPDQPGIAAKVFQALAERGIAVDMIIQGVPGHDPSRQQMAFTVKKDFAQEALEALEPVLAEIGGEAILRPDIAKVSIVGVGLASTPEVPAKMFQAVASTGANIEMIATSEVRISVIIPAEYAEAALRAVHQAFELDKA fold5_MD_idx001501 test +5beta-pregnane-3,20-dione N[C@@H](CC(=O)O)C(=O)O MALVVQKYGGTSVGDLERIHKVAQRIAHYREKGHRLAVVVSAMGHTTDELIALAKRVNPRPPFRELDLLTTTGEQVSVALLSMQLWAMGIPAKGFVQHQIGITTDGRYGDARILEVNPARIREALDQGFVAVIAGFMGTTPEGEITTLGAGGSDTTAVAIAAALGAKECEIYTDTEGVYTTDPHLIPEARKLSVIGYDQMLEMAALGARVLHPRAVYYAKRYGVVLHVRSSFSYNPGTLVKEVAMEMDKAVTGVALDLDHAQIGLIGIPDQPGIAAKVFQALAERGIAVDMIIQGVPGHDPSRQQMAFTVKKDFAQEALEALEPVLAEIGGEAILRPDIAKVSIVGVGLASTPEVPAKMFQAVASTGANIEMIATSEVRISVIIPAEYAEAALRAVHQAFELDKA fold5_MD_idx001503 test +benzene dihydrodiol O=C[C@H](O)COP(=O)(O)O MIRIAINGFGRIGRLVLRLALQRKDIEVVAVNDPFISNDYAAYMVKYDSTHGRYKGTVSHDDKHIIIDGVKIATYQERDPANLPWGSLKIDVAVDSTGVFKELDTAQKHIDAGAKKVVITAPSSSAPMFVVGVNHTKYTPDKKIVSNASCTTNCLAPLAKVINDAFGIEEGLMTTVHSMTATQKTVDGPSHKDWRGGRTASGNIIPSSTGAAKAVGKVLPELQGKLTGMAFRVPTVDVSVVDLTVKLEKEATYDQIKKAVKAAAEGPMKGVLGYTEDAVVSSDFLGDTHASIFDASAGIQLSPKFVKLISWYDNEYGYSARVVDLIEYVAKA fold5_WT_idx001507 test +nadp+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MVRVAINGFGRIGRLVMRIALQRKNVEVVALNDPFISNDYSAYMFKYDSTHGRYAGEVSHDDKHIIVDGHKIATFQERDPANLPWASLNIDIAIDSTGVFKELDTAQKHIDAGAKKVVITAPSSTAPMFVMGVNEEKYTSDLKIVSNASCTTNCLAPLAKVINDAFGIEEGLMTTVHSMTATQKTVDGPSHKDWRGGRTASGNIIPSSTGAAKAVGKVLPELQGKLTGMAFRVPTVDVSVVDLTVKLNKETTYDEIKKVVKAAAEGKLKGVLGYTEDAVVSSDFLGDSNSSIFDAAAGIQLSPKFVKLVSWYDNEYGYSTRVVDLVEHVAKA fold5_WT_idx001508 test +nadh N[C@@H](CC(=O)O)C(=O)O MSEIVVSKFGGTSVADFDAMNRSADIVLSDANVRLVVLSASAGITNLLVALAEGLEPGERFEKLDAIRNIQFAILERLRYPNVIREEIERLLENITVLAEAAALATSPALTDELVSHGSLMSTLLFVEILRERDVQAQWFDVRKVMRTNDRFGRAEPDIAALAELAALQLLPRLNEGLVITQGFIGSENKGRTTTLGRGGSDYTAALLAEALHASRVDIWTDVPGIYTTDPRVVSAAKRIDEIAFAEAAEMATFGAKVLHPATLLPAVRSDIPVFVGSSKDPRAGGTLVCNKTENPPLFRALALRRNQTLLTLHSLNMLHSRGFLAEVFGILARHNISVDLITTSEVSVALTLDTTGSTSTGDTLLTQSLLMELSALCRVEVEEGLALVALIGNDLSKACGVGKEVFGVLEPFNIRMICYGASSHNLCFLVPGEDAEQVVQKLHSNLFE fold5_MD_idx001512 test +5alpha-androstane-3,17-dione N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MASNMLSIANPSLRVYNKGFSEFSGLHTSSLPFGRKGSDDLMAFVSFQTNAVGGKRSSQNGVVEAKLKVAINGFGRIGRNFLRCWHGRKDSPLDVVVINDTGGVKQASHLLKYDSILGTFDADVKTAGDSAISVDGKVIKVVSDRNPVNLPWGDMGIDLVIEGTGVFVDRDGAGKHLQAGAKKVLITAPGKGDIPTYVVGVNEEGYTHADTIISNASCTTNCLAPFVKVLDQKFGIIKGTMTTTHSYTGDQRLLDASHRDLRRARAACLNIVPTSTGAAKAVALVLPNLKGKLNGIALRVPTPNVSVVDLVVQVSKKTFAEEVNAAFRESADNELKGILSVCDEPLVSIDFRCTDVSSTIDSSLTMVMGDDMVKVIAWYDNEWGYSQRVVDLADIVANKWQ fold5_WT_idx001514 test +androst-4-ene-3,17-dione O=C([O-])C[C@H](O)C(=O)[O-] MSEIVVSKFGGTSVADFDAMNRSADIVLSDANVRLVVLSASAGITNLLVALAEGLEPGERFEKLDAIRNIQFAILERLRYPNVIREEIERLLENITVLAEAAALATSPALTDELVSHGVLMSTLLFVEILRERDVQAQWFDVRKVMRTNDRFGRAEPDIAALAELAALQLLPRLNEGLVITQGFIGSENKGRTTTLGRGGSDYTAALLAEALHASRVDIWTDVPGIYTTDPRVVSAAKRIDEIAFAEAAEMATFGAKVLHPATLLPAVRSDIPVFVGSSKDPRAGGTLVCNKTENPPLFRALALRRNQTLLTLHSLNMLHSRGFLAEVFGILARHNISVDLITTSEVSVALTLDTTGSTSTGDTLLTQSLLMELSALCRVEVEEGLALVALIGNDLSKACGVGKEVFGVLEPFNIRMICYGASSHNLCFLVPGEDAEQVVQKLHSNLFE fold5_MD_idx001518 test +nad+ CN(CC(=O)O)C(=N)NP(=O)(O)O MPFGNTHNKFKLNYKPEEEYPDLSKHNNHMAKVLTLELYKKLRDKETPSGFTVDDVIQTGVDNPGHPFIMTVGCVAGDEESYEVFKELFDPIISDRHGGYKPTDKHKTDLNHENLKGGDDLDPNYVLSSRVRTGRSIKGYTLPPHCSRGERRAVEKLSVEALNSLTGEFKGKYYPLKSMTEKEQQQLIDDHFLFDKPVSPLLLASGMARDWPDARGIWHNDNKSFLVWVNEEDHLRVISMEKGGNMKEVFRRFCVGLQKIEEIFKKAGHPFMWNQHLGYVLTSPCNLGTGLRGGVHVKLAHLSKHPKFEEILTRLRLQKRGTGGVDTAAVGSVFDVSNADRLGSSEVEQVQLVVDGVKLMVEMEKKLEKGQSIDDMIPAQK fold5_MD_idx001525 test +udpglucose N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1 MTAIAPVITIDGPSGAGKGTLCKAMAEALQWHLLDSGAIYRVLALAALHHHVDVASEDALVPLASHLDVRFVSTNGNLEVILEGEDVSGEIRTQEVANAASQVAAFPRVREALLRRQRAFRELPGLIADGRAMGTVVFPDAPVKIFLDASSEERAHRRMLQLQEKGFSVNFERLLAEIKERDDRDRNRAVAPLVPAADALVLDSTTLSIEQVIEKALQYARQKLALA fold5_MD_idx001530 test +udpglucose N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MQLTGHLLIGQSAIAGQNGTLHAIAAATGEPLDPAFGGASLHDLDTACALADDAFDTYRDTSLEARAAFLDAIGRHIMALGDELIERCVIETGLPRARIEGERGRTVGQLALFASLVRDGGFLDARIDPARPERKPLPRVDLRLRNIAVGPVAVFGASNFPLAFSVAGGDTASALAAGCPVIVKAHSAHPGTSALVGRAIQQAARECGMPAGVFSLLFDASREIGQALVADPRIKAVGFTGSRRGGVALMHIAAARPEPIPVYAEMSSINPVLLLPAALDARHDAIAPQFVASLTLGAGQFCTNPGLVLAVDGPALRAFEEAAAAAVRAAPAQTMLTPHIHASYEQGVAALRDHAAVELLAQGAEGNRLQARAALLATSAEAFITHPELRDEVFGPASLIVRCPDADTLHRVLKSLEGQLTIAAHLADGDAPLFAALRPLLERKAGRILVNGFGTGVEVGHAMVHGGPFPATSDTRTTSVGARAIERFLRPVSYQDLPDALLPEAIRSGNPLNVPQRIDGVPAPREANHV fold5_WT_idx001532 test +nad+ N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(O)n1 MTAIAPVITIDGPSGAGKGTLCKAMAEALQWHLLDSGAIYRVLALAALHHHVDVASEDALVPLASHLDVRFVSTNGNLEVILEGEDVSGEIRTQEVANAASQVAAFPRVREALLRRQRAFRELPGLIADGRHMGTVVFPDAPVKIFLDASSEERAHRRMLQLQEKGFSVNFERLLAEIKERDDRDRNRAVAPLVPAADALVLDSTTLSIEQVIEKALQYARQKLALA fold5_MD_idx001536 test +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MLRAALSTARRGPRLSRLLSAAATSAVPAPNQQPEVFCNQIFINNEWHDAVSKKTFPTVNPSTGEVICQVAEGNKEDVDKAVKAAQAAFQLGSPWRRMDASDRGRLLYRLADLIERDRTYLAALETLDNGKPYVISYLVDLDMVLKCLRYYAGWADKYHGKTIPIDGDFFSYTRHEPVGVCGQIIPWNFPLLMQAWKLGPALATGNVVVMKVAEQTPLTALYVANLIKEAGFPPGVVNIVPGFGPTAGAAIASHEDVDKVAFTGSTEVGHLIQVAAGSSNLKRVTLELGGKSPNIIMSDADMDWAVEQAHFALFFNQGQCCCAGSRTFVQEDVYDEFVERSVARAKSRVVGNPFDSRTEQGPQVDETQFKKILGYIKSGQQEGAKLLCGGGAAADRGYFIQPTVFGDVKDGMTIAKEEIFGPVMQILKFKTIEEVVGRANNSKYGLAAAVFTKDLDKANYLSQALQAGTVWINCYDVFGAQSPFGGYKMSGSGRELGEYGLQAYTEVKTVTVKVPQKNS fold5_WT_idx001541 test +nad+ O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O MTAIAPVITIDGPSGAGKGTLCKAMAEALQWHLLDSGAIYRVLALAALHHHVDVASEDALVPLASHLDVRFVSTNGNLEVILEGEDVSGEIRTQEVANAASQVAAFPRVREALLRRQRAFRELPGLIADGRHMGTVVFPDAPVKIFLDASSEERAHRRMLQLQEKGFSVNFERLLAEIKERDDRDRNRAVAPLVPAADALVLDSTTLSIEQVIEKALQYARQKLALA fold5_MD_idx001543 test +5beta-androstane-3alpha,17beta-diol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSSPAQPAVPAPLANLKIQHTKIFINNEWHDSVSGKKFPVLNPATEEVICHVEEGDKADVDKAVKAARQAFQIGSPWRTMDASERGRLLNKLADLMERDRLLLATIEAINGGKVFANAYLSDLGGSIKALKYCAGWADKIHGQTIPSDGDIFTFTRREPIGVCGQIIPWNFPLLMFIWKIGPALSCGNTVVVKPAEQTPLTALHMASLIKEAGFPPGVVNIVPGYGPTAGAAISSHMDVDKVAFTGSTQVGKLIKEAAGKSNLKRVTLELGGKSPCIVFADADLDIAVEFAHHGVFYHQGQCCVAASRIFVEESVYDEFVRKSVERAKKYVLGNPLTQGINQGPQIDKEQHDKILDLIESGKKEGAKLECGGGRWGNKGFFVQPTVFSNVTDEMRIAKEEIFGPVQQIMKFKSIDDVIKRANNTTYGLAAGVFTKDLDRAITVSSALQAGVVWVNCYMILSAQCPFGGFKMSGNGRELGEHGLYEYTELKTVAMKISQKNS fold5_WT_idx001544 test +5alpha-androstane-3alpha,17beta-diol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSSSAMPDVPAPLTNLQFKYTKIFINNEWHSSVSGKKFPVFNPATEEKLCEVEEGDKEDVDKAVKAARQAFQIGSPWRTMDASERGRLLNKLADLIERDRLLLATMEAMNGGKLFSNAYLMDLGGCIKTLRYCAGWADKIQGRTIPMDGNFFTYTRSEPVGVCGQIIPWNFPLLMFLWKIGPALSCGNTVVVKPAEQTPLTALHMGSLIKEAGFPPGVVNIVPGYGPTAGAAISSHMDVDKVAFTGSTEVGKLIKEAAGKSNLKRVSLELGGKSPCIVFADADLDNAVEFAHQGVFYHQGQCCIAASRLFVEESIYDEFVRRSVERAKKYVLGNPLTPGVSQGPQIDKEQYEKILDLIESGKKEGAKLECGGGPWGNKGYFIQPTVFSDVTDDMRIAKEEIFGPVQQIMKFKSLDDVIKRANNTFYGLSAGIFTNDIDKAITVSSALQSGTVWVNCYSVVSAQCPFGGFKMSGNGRELGEYGFHEYTEVKTVTIKISQKNS fold5_WT_idx001547 test +5alpha-androstane-3alpha-ol-17-one CC=O MSSPAQPAVPAPLANLKIQHTKIFINNEWHNSLNGKKFPVINPATEEVICHVEEGDKADVDKAVKAARQAFQIGSPWRTMDASERGCLLNKLADLMERDRVLLATMESMNAGKIFTHAYLLDTEVSIKALKYFAGWADKIHGQTIPSDGDVFTYTRREPIGVCGQIIPWNGPLILFIWKIGAALSCGNTVIVKPAEQTPLTALYMASLIKEAGFPPGVVNVVPGYGSTAGAAISSHMDIDKVSFTGSTEVGKLIKEAAGKSNLKRVTLELGGKSPCIVFADADLDSAVEFAHQGVFFHQGQICVAASRLFVEESIYDEFVRRSVERAKKYVLGNPLDSGISQGPQIDKEQHAKILDLIESGKKEGAKLECGGGRWGNKGFFVQPTVFSNVTDEMRIAKEEIFGPVQQIMKFKSIDEVIKRANNTPYGLAAGVFTKDLDRAITVSSALQAGTVWVNCYLTLSVQCPFGGFKMSGNGREMGEQGVYEYTELKTVAMKISQKNS fold5_WT_idx001551 test +5alpha-androstane-3alpha-ol-17-one Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MEEKLKKTKIIFVVGGPGSGKGTQCEKIVQKYGYTHLSTGDLLRSEVSSGSARGKKLSEIMEKGQLVPLETVLDMLRDAMVAKVNTSKGFLIDGYPREVQQGEEFERRIGQPTLLLYVNAGPETMTQRLLKRGETSGRVDDNEETIKKRLETYYKATEPVIAFYEKRGIVRKVNAEGSVDSVFSQVCTHLDALK fold5_MD_idx001552 test +nadp+ O=P(O)(O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O MTQFNPVDHPHRRYNPLTGQWILVSPHRAKRPWQGAQETPAKQVLPAHDPDCFLCAGNVRVTGDKNPDYTGTYVFTNDFAALMSDTPDAPESHDPLMRCQSARGTSRVICFSPDHSKTLPELSVAALTEIVKTWQEQTAELGKTYPWVQVFENKGAAMGASNPHPHGQIWANSFLPNEAEREDRLQKEYFAEQKSPMLVDYVQRELADGSRTVVETEHWLAVVPYWAAWPFETLLLPKAHVLRITDLTDAQRSDLALALKKLTSRYDNLFQCSFPYSMGWHGAPFNGEENQHWQLHAHFYPPLLRSATVRKFMVGYEMLAETQRDLTAEQAAERLRAVSDIHFRESGV fold5_MD_idx001556 test +shikimate [Mg+2] MPFPVTTQGSQQTQPPQKHYGITSPISLAAPKETDCLLTQKLVETLKPFGVFEEEEELQRRILILGKLNNLVKEWIREISESKNLPQSVIENVGGKIFTFGSYRLGVHTKGADIDALCVAPRHVDRSDFFTSFYDKLKLQEEVKDLRAVEEAFVPVIKLCFDGIEIDILFARLALQTIPEDLDLRDDSLLKNLDIRCIRSLNGCRVTAEILHLVPNIDNFRLTLRAIKLWAKRHNIYSNILGFLGGVSWAMLVARTCQLYPNAIASTLVHKFFLVFSKWEWPNPVLLKQPEECNLNLPVWDPRVNPSDRYHLMPIITPAYPQQNSTYNVSVSTRMVMVEEFKQGLAITDEILLSKAEWSKLFEAPNFFQKYKHYIVLLASAPTEKQRLEWVGLVESKIRILVGSLEKNEFITLAHVNPQSFPAPKENPDKEEFRTMWVIGLVFKKTENSENLSVDLTYDIQSFTDTVYRQAINSKMFEVDMKIAAMHVKRKQLHQLLPSHVLQKKKKHSTEGVKLTPLNDSSLDLSMDSDNSMSVPSPTSAMKTSPLNSSGSSQGRNSPAPAVTAASVTNIQATEVSLPQINSSESSGGTSSESIPQTATQPAISSPPKPTVSRVVSSTRLVNPPPRPSGNAAAKIPNPIVGVKRTSSPHKEESPKKTKTEEDETSEDANCLALSGHDKTETKEQLDTETSTTQSETIQTATSLLASQKTSSTDLSDIPALPANPIPVIKNSIKLRLNR fold5_MD_idx001562 test +1-deoxy-d-xylulose 5-phosphate N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MTKLHFDTAEPVKITLPNGLTYEQPTGLFINNKFMKAQDGKTYPVEDPSTENTVCEVSSATTEDVEYAIECADRAFHDTEWATQDPRERGRLLSKLADELESQIDLVSSIEALDNGKTLALARGDVTIAINCLRDAAAYADKVNGRTINTGDGYMNFTTLEPIGVCGQIIPWNFPIMMLAWKIAPALAMGNVCILKPAAVTPLNALYFASLCKKVGIPAGVVNIVPGPGRTVGAALTNDPRIRKLAFTGSTEVGKSVAVDSSESNLKKITLELGGKSAHLVFDDANIKKTLPNLVNGIFKNAGQICSSGSRIYVQEGIYDELLAAFKAYLETEIKVGNPFDKANFQGAITNRQQFDTIMNYIDIGKKEGAKILTGGEKVGDKGYFIRPTVFYDVNEDMRIVKEEIFGPVVTVAKFKTLEEGVEMANSSEFGLGSGIETESLSTGLKVAKMLKAGTVWINTYNDFDSRVPFGGVKQSGYGREMGEEVYHAYTEVKAVRIKL fold5_WT_idx001571 test +1-deoxy-d-xylulose 5-phosphate COc1cc(C=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)O)ccc1O MPVDVASPAGKTVCVTGAGGYIASWIVKILLERGYTVKGTVRNPDDPKNTHLRELEGGKERLILCKADLQDYEALKAAIDGCDGVFHTASPVTDDPEQMVEPAVNGAKFVINAAAEAKVKRVVITSSIGAVYMDPNRDPEAVVDESCWSDLDFCKNTKNWYCYGKMVAEQAAWETAKEKGVDLVVLNPVLVLGPPLQPTINASLYHVLKYLTGSAKTYANLTQAYVDVRDVALAHVLVYEAPSASGRYLLAESARHRGEVVEILAKLFPEYPLPTKCKDEKNPRAKPYKFTNQKIKDLGLEFTSTKQSLYDTVKSLQEKGHLAPPPPPPSASQESVENGIKIGS fold5_WT_idx001572 test +1-deoxy-d-xylulose 5-phosphate [Mg+2] MPFPVTTQGSQQTQPPQKHYGITSPISLAAPKETDCLLTQKLVETLKPFGVFEEEEELQRRILILGKLNNLVKEWIREISESKNLPQSVIENVGGKIFTFGSYRLGVHTKGADIDALCVAPRHVDRSDFFTSFYDKLKLQEEVKDLRAVEEAFVPVIKLCFDGIEIDILFARLALQTIPEDLDLRDDSLLKNLDIRCIRSLNGCRVTDEILHLVPNIDNFRLTLRAIKLWAKRHNIYSNILGFLGGVSWAMLVARTCQLYPNAIASTLVHKFFLVFSKWEWPNPVLLKQPEECNLNLPVWDPRVNPSDRYHLMPIITPRYPQQNSTYNVSVSTRMVMVEEFKQGLAITDEILLSKAEWSKLFEAPNFFQKYKHYIVLLASAPTEKQRLEWVGLVESKIRILVGSLEKNEFITLAHVNPQSFPAPKENPDKEEFRTMWVIGLVFKKTENSENLSVDLTYDIQSFTDTVYRQAINSKMFEVDMKIAAMHVKRKQLHQLLPSHVLQKKKKHSTEGVKLTPLNDSSLDLSMDSDNSMSVPSPTSAMKTSPLNSSGSSQGRNSPAPAVTAASVTNIQATEVSLPQINSSESSGGTSSESIPQTATQPAISSPPKPTVSRVVSSTRLVNPPPRPSGNAAAKIPNPIVGVKRTSSPHKEESPKKTKTEEDETSEDANCLALSGHDKTETKEQLDTETSTTQSETIQTATSLLASQKTSSTDLSDIPALPANPIPVIKNSIKLRLNR fold5_MD_idx001577 test +nadph CC(O)=N[C@H]1C(OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1O MTDTKQLFIEAGQSQLFHNWESLSRKDQEELLSNLEQISSKRSPAKLLEDCQNAIKFSLANSSKDTGVEISPLPPTSYESLIGNSKKENEYWRLGLEAIGKGEVAVILMAGGQGTALGSSQPKGCYDIGLPSKKSLFQIQAEKLIRLQDMVKDKKVEIPWYIMTSGPTRAATEAYFQEHNYFGLNKEQITFFNQGTLPAFDLTGKHFLMKDPVNLSQSPDGNGGLYRAIKENKLNEDFDRRGIKHVYMYCVDNVLSKIADPVFIGFAIKHGFELATKAVRKRDAHESVGLIATKNEKPCVIEYSEISNELAEAKDKDGLLKLRAGNIVNHYYLVDLLKRDLDQWCENMPYHIAKKKIPAYDSVTGKYTKPTEPNGIKLEQFIFDVFDTVPLNKFGCLEVDRCKEFSPLKNGPGSKNDNPETSRLAYLKLGTSWLEDAGAIVKDGVLVEVSSKLSYAGENLSQFKGKVFDRSGIVLEK fold5_MD_idx001583 test +pyruvate O=C[C@H](O)COP(=O)(O)O MTKQYKNYVNGEWKLSENEIKIYEPASGAELGSVPAMSTEEVDYVYASAKKAQPAWRSLSYIERAAYLHKVADILMRDKEKIGAVLSKEVAKGYKSAVSEVVRTAEIINYAAEEGLRMEGEVLEGGSFEAASKKKIAVVRREPVGLVLAISPFNYPVNLAGSKIAPALIAGNVIAFKPPTQGSISGLLLAEAFAEAGLPAGVFNTITGRGSEIGDYIVEHQAVNFINFTGSTGIGERIGKMAGMRPIMLELGGKDSAIVLEDADLELTAKNIIAGAFGYSGQRCTAVKRVLVMESVADELVEKIREKVLALTIGNPEDDADITPLIDTKSADYVEGLINDANDKGAAALTEIKREGNLICPILFDKVTTDMRLAWEEPFGPVLPIIRVTSVEEAIEISNKSEYGLQASIFTNDFPRAFGIAEQLEVGTVHINNKTQRGTDNFPFLGAKKSGAGIQGVKYSIEAMTTVKSVVFDIK fold5_WT_idx001588 test +pyruvate O=CC(O)COP(=O)(O)O MQFALALDTNSGPHQIRSCEGDGIDRLEKLSIGGRKQEKALRNRCFGGRVAATTQCILTSDACPETLHSQTQSSRKNYADANRVSAIILGGGTGSQLFPLTSTRATPAVPVGGCYRLIDIPMSNCFNSGINKIFVMSQFNSTSLNRHIHRTYLEGGINFADGSVQVLAATQMPEEPAGWFQGTADSIRKFIWVLEDYYSHKSIDNIVILSGDQLYRMNYMELVQKHVEDDADITISCAPVDESRASKNGLVKIDHTGRVLQFFEKPKGADLNSMRVETNFLSYAIDDAQKYPYLASMGIYVFKKDALLDLLKSKYTQLHDFGSEILPRAVLDHSVQACIFTGYWEDVGTIKSFFDANLALTEQPSKFDFYDPKTPFFTAPRCLPPTQLDKCKMKYAFISDGCLLRECNIEHSVIGVCSRVSSGCELKDSVMMGADTYETEEEASKLLLAGKVPVGIGRNTKIRNCIIDMNARIGKNVVITNSKGIQEADHPEEGYYIRSGITVILKNATINDGSVI fold5_MD_idx001596 test +gossylic nitrile 1,1'-diacetate Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1 MDPPRASHLSPRKKRPRQTGALMASSPQDIKFQDLVVFILEKKMGTTRRAFLMELARRKGFRVENELSDSVTHIVAENNSGSDVLEWLQAQKVQVSSQPELLDVSWLIECIRAGKPVEMTGKHQLVVRRDYSDSTNPGPPKTPPIAVQKISQYACQRRTTLNNCNQIFTDAFDILAENCEFRENEDSCVTFMRAASVLKSLPFTIISMKDTEGIPCLGSKVKGIIEEIIEDGESSEVKAVLNDERYQSFKLFTSVFGVGLKTSEKWFRMGFRTLSKVRSDKSLKFTRMQKAGFLYYEDLVSCVTRAEAEAVSVLVKEAVWAFLPDAFVTMTGGFRQGKKMGHDVDFLITSPGSTEDEEQLLQKVMNLWEKKGLLLYYDLVESTFEKLRLPSRKVDALDHFQKCFLIFKLPRQRVDSDQSSWQEGKTWKAIRVDLVLCPYERRAFALLGWTGSRQFERDLRRYATHERKMILDNHALYDKTKRIFLKAESEEEIFAHLGLDYIEPWERNA fold5_MD_idx001602 test +nadh N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1 MATTHLDVCAVVPAAGFGRRMQTECPKQYLSIGNQTILEHSVHALLAHPRVKRVVIAISPGDSRFAQLPLANHPRITVVDGGEERADSVLAGLKAAGDAQWVLVHDAAAPCLHQDDLARLLALSETSRTGGILAAPVRDTMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGATITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT fold5_MD_idx001613 test +nad+ N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1 MATTHLDVCAVVPAAGFGRRMQTECPSQYLSIGNQTILEHSVHALLAHPRVKRVVIAISPGDSRFAQLPLANHPRITVVDGGEERADSVLAGLKAAGDAQWVLVHDAARPCLHQDDLARLLALSETSRTGGILAAPVRDTMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGATITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT fold5_MD_idx001616 test +nad+ N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1 MATTHLDVCAVVPAAGFGRRMQTECPSQYLSIGNQTILEHSVYALLAHPRVKRVVIAISPGDSRFAQLPLANHPQITVVDGGDERADSVLAGLKAAGDAQWVLVHDAARPCLHQDDLARLLALSETSRTGGILAAPVRDTMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGAAITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT fold5_MD_idx001618 test +3-acetylpyridine-adenine dinucleotide CCCCCCCCCCCCC/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MWVCSTLWRVRTPARQWRGLLPASGCHGPAASSYSASAEPARVRALVYGHHGDPAKVVELKNLELAAVRGSDVRVKMLAAPINPSDINMIQGNYGFLPELPAVGGNEGVAQVVAVGSNVTGLKPGDWVIPANAGLGTWRTEAVFSEEALIQVPSDIPLQSAATLGVNPCTAYRMLMDFEQLQPGDSVIQNASNSGVGQAVIQIAAALGLRTINVVRDRPDIQKLSDRLKSLGAEHVITEEELRRPEMKNFFKDMPQPRLALNCVGGKSSTELLRQLARGGTMVTYGGMAKQPVVASVSLLIFKDLKLRGFWLSQWKKDHSPDQFKELILTLCDLIRRGQLTAPACSQVPLQDYQSALEASMKPFISSKQILTM fold5_WT_idx001621 test +3-acetylpyridine-adenine dinucleotide C[C@](O)(CO)[C@H](O)COP(=O)(O)O MATTHLDVCAVVPAAGFGKRMQTECPKQYLSIGNQTILEHSVHALLAHPRVKRVVIAISPGDSRFAQLPLANHPRITVVDGGEERADSVLAGLKAAGDAQWVLVHDAARPCLHQDDLARLLALSETSRTGGILAAPVRDTMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGATITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT fold5_MD_idx001622 test +3-acetylpyridine-adenine dinucleotide C[C@](O)(CO)[C@H](O)COP(=O)(O)O MATTHLDVCAVVPAAGFGKRMQTECPKQYLSIGNQTILEHSVYALLAHPRVKRVVIAISPGDSRFAQLPLANHPQITVVDGGDERADSVLAGLKAAGDAQWVLVHDAARPCLHQDDLARLLALSETSRTGGILAAPVRDTMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGAAITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT fold5_MD_idx001624 test +pyruvate N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MPKLQEMMTIVSQREVASNIFEMVLKGELVEEMDLPGQFLHLAVPNASMLLRRPISISSWDKVAKTCTILYRIGDETSGTYEISKLQSGAKIDVMGPLGNGFPVDEVVSTDKILIVGGGIGVPPLYELAKQLEEKNCQMTILLGFASEKVKILEKEFAELKNVSLKIATDDGSYGTKGHVGMLMEEIDFEVDALYTCGAPAMLKAVAKKYEQLERLYISMESRMACGIGACYACVEHDKEDENHALKVCEDGPVFLGKQLLL fold5_WT_idx001627 test +nadh C[C@](O)(CO)[C@H](O)COP(=O)(O)O MATTHLDVCAVVPAAGFGRRMQTECPSQYLSIGNQTILEHSVHALLAHPRVKRVVIAISPGDSRFAQLPLANHPQITVVDGGDERADSVLAGLKAAGDAQWVLVHDAARPCLHQDDLARLLALSETSRTGGILAAPVRDTMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGATITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT fold5_MD_idx001632 test +nadh N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MDLSAASHRIPLSDGNSIPIIGLGTYSEPKSTPKGACATSVKVAIDTGYRHIDGAYIYQNEHEVGEAIREKIAEGKVRREDIFYCGKLWATNHVPEMVRPTLERTLRVLQLDYVDLYIIEVPMAFKPGDEIYPRDENGKWLYHKSNLCATWEAMEACKDAGLVKSLGVSNFNRRQLELILNKPGLKHKPVSNQVECHPYFTQPKLLKFCQQHDIVITAYSPLGTSRNPIWVNVSSPPLLKDALLNSLGKRYNKTAAQIVLRFNIQRGVVVIPKSFNLERIKENFQIFDFSLTEEEMKDIEALNKNVRFVELLMWRDHPEYPFHDEY fold5_WT_idx001636 test +nadh N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(O)n1 MKEFYLTVEQIGDSIFERYIDSNGRERTREVEYKPSLFAHCPESQATKYFDIYGKPCTRKLFANMRDASQWIKRMEDIGLEALGMDDFKLAYLSDTYNYEIKYDHTKIRVANFDIEVTSPDGFPEPSQAKHPIDAITHYDSIDDRFYVFDLLNSPYGNVEEWSIEIAAKLQEQGGDEVPSEIIDKIIYMPFDNEKELLMEYLNFWQQKTPVILTGWNVESFDIPYVYNRIKNIFGESTAKRLSPHRKTRVKVIENMYGSREIITLFGISVLDYIDLYKKFSFTNQPSYSLDYISEFELNVGKLKYDGPISKLRESNHQRYISYNIIDVYRVLQIDAKRQFINLSLDMGYYAKIQIQSVFSPIKTWDAIIFNSLKEQNKVIPQGRSHPVQPYPGAFVKEPIPNRYKYVMSFDLTSLYPSIIRQVNISPETIAGTFKVAPLHDYINAVAERPSDVYSCSPNGMMYYKDRDGVVPTEITKVFNQRKEHKGYMLAAQRNGEIIKEALHNPNLSVDEPLDVDYRFDFSDEIKEKIKKLSAKSLNEMLFRAQRTEVAGMTAQINRKLLINSLYGALGNVWFRYYDLRNATAIATFGQMALQWIERKVNEYLNEVCGTEGEAFVLYGDTDSIYVSADKIIDKVGESKFRDTNHWVDFLDKFARERMEPAIDRGFREMCEYMNNKQHLMFMDREAIAGPPLGSKGIGGFWTGKKRYALNVWDMEGTRYAEPKLKIMGLETQKSSTPKAVQKALKECIRRMLQEGEESLQEYFKEFEKEFRQLNYISIASVSSANNIAKYDVGGFPGPKCPFHIRGILTYNRAIKGNIDAPQVVEGEKVYVLPLREGNPFGDKCIAWPSGTEITDLIKDDVLHWMDYTVLLEKTFIKPLEGFTSAAKLDYEKKASLFDMFDF fold5_MD_idx001641 test +nadh N=c1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O3)c2[nH]1 MKEFYLTVEQIGDSIFERYIDSNGRERTREVEYKPSLFAHCPESQATKYFDIYGKPCTRKLFANMRDASQWIKRMEDIGLEALGMDDFKLAYLSDTYNYEIKYDHTKIRVANFDIEVTSPDGFPEPSQAKHPIDAITHYDSIDDRFYVFDLLNSPYGNVEEWSIEIAAKLQEQGGDEVPSEIIDKIIYMPFDNEKELLMEYLNFWQQKTPVILTGWNVESFAIPYVYNRIKNIFGESTAKRLSPHRKTRVKVIENMYGSREIITLFGISVLDYIDLYKKFSFTNQPSYSLDYISEFELNVGKLKYDGPISKLRESNHQRYISYNIIAVYRVLQIDAKRQFINLSLDMGYYAKIQIQSVFSPIKTWDAIIFNSLKEQNKVIPQGRSHPVQPYPGAFVKEPIPNRYKYVMSFDLTSLYPSIIRQVNISPETIAGTFKVAPLHDYINAVAERPSDVYSCSPNGMMYYKDRDGVVPTEITKVFNQRKEHKGYMLAAQRNGEIIKEALHNPNLSVDEPLDVDYRFDFSDEIKEKIKKLSAKSLNEMLFRAQRTEVAGMTAQINRKLLINSLYGALGNVWFRYYDLRNATAITTFGQMALQWIERKVNEYLNEVCGTEGEAFVLYGDTDSIYVSADKIIDKVGESKFRDTNHWVDFLDKFARERMEPAIDRGFREMCEYMNNKQHLMFMDREAIAGPPLGSKGIGGFWTGKKRYALNVWDMEGTRYAEPKLKIMGLETQKSSTPKAVQKALKECIRRMLQEGEESLQEYFKEFEKEFRQLNYISIASVSSANNIAKYDVGGFPGPKCPFHIRGILTYNRAIKGNIDAPQVVEGEKVYVLPLREGNPFGDKCIAWPSGTEITDLIKDDVLHWMDYTVLLEKTFIKPLEGFTSAAKLDYEKKASLFDMFDF fold5_MD_idx001645 test +nadh N[C@@H](CC1(C(=O)O)C=CC(O)C=C1)C(=O)[O-] MLLHFSPAKPLISPPNLRRNSPTFLISPPRSLRIRAIDAAQIFDYETQLKSEYRKSSALKIAVLGFGNFGQFLSKTLIRHGHDLITHSRSDYSDAANSIGARFFDNPHDLCEQHPDVVLLCTSILSTESVLRSFPFQRLRRSTLFVDVLSVKEFPKALFIKYLPKEFDILCTHPMFGPESGKHSWSGLPFVYDKVRIGDAASRQERCEKFLRIFENEGCKMVEMSCEKHDYYAAGSQFVTHTMGRVLEKYGVESSPINTKGYETLLDLVENTSSDSFELFYGLFMYNPNALEQLERLDMAFESVKKELFGRLHQQYRKQMFGGEVQSPKKTEQKLLNDGGVVPMNDISSSSSSSSSSS fold5_WT_idx001645 test +3-hydroxypyruvate O=C(O)C(=O)CC1(C(=O)O)C=CC(O)C=C1 MLLHFSPAKPLISPPNLRRNSPTFLISPPRSLRIRAIDAAQIFDYETQLKSEYRKSSALKIAVLGFGNFGQFLSKTLIRHGHDLITHSRSDYSDAANSIGARFFDNPHDLCEQHPDVVLLCTSILSTESVLRSFPFQRLRRSTLFVDVLSVKEFPKALFIKYLPKEFDILCTHPMFGPESGKHSWSGLPFVYDKVRIGDAASRQERCEKFLRIFENEGCKMVEMSCEKHDYYAAGSQFVTHTMGRVLEKYGVESSPINTKGYETLLDLVENTSSDSFELFYGLFMYNPNALEQLERLDMAFESVKKELFGRLHQQYRKQMFGGEVQSPKKTEQKLLNDGGVVPMNDISSSSSSSSSSS fold5_WT_idx001646 test +nadh N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MNHSLKPWNTFGIDHNAQHIVCAEDEQQLLNAWQYATAEGQPVLILGEGSNVLFLEDYRGTVIINRIKGIEIHDEPDAWYLHVGAGENWHRLVKYTLQEGMPGLENLALIPGCVGSSPIQNIGAYGVELQRVCAYVDSVELATGKQVRLTAKECRFGYRDSIFKHEYQDRFAIVAVGLRLPKEWQPVLTYGDLTRLDPTTVTPQQVFNAVCHMRTTKLPDPKVNGNAGSFFKNPVVSAETAKALLSQFPTAPNYPQADGSVKLAAGWLIDQCQLKGMQIGGAAVHRQQALVLINEDNAKSEDVVQLAHHVRQKVGEKFNVWLEPEVRFIGASGEVSAVETIS fold5_WT_idx001658 test +pyruvate COS(=O)(=O)[O-].C[n+]1c2ccccc2nc2ccccc21 MLRSLLLRRSVGHSLGTLSPSSSTIRSSFSPHRTLCTTGQTLTPPPPPPPRPPPPPPATASEAQFRKYAGYAALAIFSGVATYFSFPFPENAKHKKAQIFRYAPLPEDLHTVSNWSGTHEVQTRNFNQPENLADLEALVKESHEKKLRIRPVGSGLSPNGIGLSRSGMVNLALMDKVLEVDKEKKRVTVQAGIRVQQLVDAIKDYGLTLQNFASIREQQIGGIIQVGAHGTGARLPPIDEQVISMKLVTPAKGTIELSREKDPELFHLARCGLGGLGVVAEVTLQCVARHELVEHTYVSNLQEIKKNHKKLLSANKHVKYLYIPYTDTVVVVTCNPVSKWSGPPKDKPKYTTDEAVQHVRDLYRESIVKYRVQDSGKKSPDSSEPDIQELSFTELRDKLLALDPLNDVHVAKVNQAEAEFWKKSEGYRVGWSDEILGFDCGGQQWVSESCFPAGTLANPSMKDLEYIEELKKLIEKEAIPAPAPIEQRWTARSKSPISPAFSTSEDDIFSWVGIIMYLPTADPRQRKDITDEFFHYRHLTQKQLWDQFSAYEHWAKIEIPKDKEELEALQARIRKRFPVDAYNKARRELDPNRILSNNMVEKLFPVSTTA fold5_WT_idx001665 test +pyruvate N[C@@H](CS)C(=O)O QKVLGRIQAQVLRSRATNALANVVRHEATSSRTAAKPAATSKEFRERQVRFNIKNEQTEGRPLYLDAQATTPMDPRVLDAMLPYLTNFYGNPHSRTHAYGWETESAVEKAREQVATLIGADPKEIIFTSGATESNNIAVKGVARFYGTKKRHVITTQTEHKCVLDSCRALENEGFKVTYLPVLANGLIDLQQLEETITSETSLVSIMTVNNEIGVRQPVDEIGKLCRSRRVFFHTDAAQAVGKVPLDVNAMNIDLMSISGHKIYGPKGVGALYVRRRPRVRLEPIQSGGGQERGLRSGTVPAPLAVGLGAAAELSLREMDYDKKWVDFLSNRLLDRISSALPHVIRNGDAKATYNGCLNLSFAYVEGESLLMALKDVALSSGSACTSASLEPSYVLRAIGTDEDLAHSSIRFGIGRFTTVEEVDYTADKCIKHVERLREMSPLWEMVQEGIDLKTIQWSQH fold5_MD_idx001665 test +pyruvate N[C@@H](CS)C(=O)O STRRQAITLYRNLLRESEKLPSYNFRMYAARKIRDTFRANRSTRDFAEIDRQMAEGQQNLELIRRQVIIGHLYSADKLVIENKKTLKPSDD fold5_MD_idx001667 test +pyruvate CCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MAEMATATRLLGWRVASWRLRPPLAGFVSQRAHSLLPVDDAINGLSEEQRQLRQTMAKFLQEHLAPKAQEIDRSNEFKNLREFWKQLGNLGVLGITAPVQYGGSGLGYLEHVLVMEEISRASGAVGLSYGAHSNLCINQLVRNGNEAQKEKYLPKLISGEYIGALAMSEPNAGSDVVSMKLKAEKKGNHYILNGNKFWITNGPDADVLIVYAKTDLAAVPASRGITAFIVEKGMPGFSTSKKLDKLGMRGSNTCELIFEDCKIPAANILGHENKGVYVLMSGLDLERLVLAGGPLGLMQAVLDHTIPYLHVREAFGQKIGHFQLMQGKMADMYTRLMACRQYVYNVAKACDEGHCTAKDCAGVILYSAECATQVALDGIQCFGGNGYINDFPMGRFLRDAKLYEIGAGTSEVRRLVIGRAFNADFH fold5_WT_idx001692 test +3-bromopyruvate CCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MAAGFGRCCRVLRSISRFHWRSQHTKANRQREPGLGFSFEFTEQQKEFQATARKFAREEIIPVAAEYDKTGEYPVPLIRRAWELGLMNTHIPENCGGLGLGTFDACLISEELAYGCTGVQTAIEGNSLGQMPIIIAGNDQQKKKYLGRMTEEPLMCAYCVTEPGAGSDVAGIKTKAEKKGDEYIINGQKMWITNGGKANWYFLLARSDPDPKAPANKAFTGFIVEADTPGIQIGRKELNMGQRCSDTRGIVFEDVKVPKENVLIGDGAGFKVAMGAFDKTRPVVAAGAVGLAQRALDEATKYALERKTFGKLLVEHQAISFMLAEMAMKVELARMSYQRAAWEVDSGRRNTYYASIAKAFAGDIANQLATDAVQILGGNGFNTEYPVEKLMRDAKIYQIYEGTSQIQRLIVAREHIDKYKN fold5_WT_idx001697 test +nadh CCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MAAMFRRSCRVLRSLSHFGWRSQHTKAVPQCEPGSGFSFELTEQQKEFQATARKFAREEIIPVAAEYDRTGEYPVPLLKRAWELGLMNTHIPESFGGLGLGIIDSCLITEELAYGCTGVQTAIEANTLGQVPLIIGGNYQQQKKYLGRMTEEPLMCAYCVTEPGAGSDVAGIKTKAEKKGDEYIINGQKMWITNGGKANWYFLLARSDPDPKAPASKAFTGFIVEADTPGVQIGRKEINMGQRCSDTRGIVFEDVRVPKENVLTGEGAGFKIAMGTFDKTRPPVAAGAVGLAQRALDEATKYALERKTFGKLLAEHQGISFLLADMAMKVELARLSYQRAAWEIDSGRRNTYYASIAKAYAADIANQLATDAVQVFGGNGFNTEYPVEKLMRDAKIYQIYEGTAQIQRIIIAREHIGRYKN fold5_WT_idx001702 test +2-oxobutyrate CCCCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MLRSCAARLRTLGALCLPPVGRRLPGSEPRPELRSFSSEVILKDCSVPNPSWNKDLRLLFDQFMKKCEDGSWKRLPSYKRTPTEWIQDFKTHFLDPKLMKEEQMSQAQLFTRSFDDGLGFEYVMFYNDIEKRMVCLFQGGPYLEGPPGFIHGGAIATMIDATVGMCAMMAGGIVMTANLNINYKRPIPLCSVVMINSQLDKVEGRKFFVSCNVQSVDEKTLYSEATSLFIKLNPAKSLT fold5_MD_idx001706 test +nad+ CCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MAARLLLRSLRVLSARSATLPPPSARCSHSGAEARLETPSAKKLTDIGIRRIFSSEHDIFRESVRKFFQEEVIPYHEEWEKAGEVSRELWEKAGKQGLLGINIAEKHGGIGGDLLSTAVTWEEQAYSNCTGPGFSLHSDIVMPYIANYGTKEQIEQFIPQMTAGKCIGAIAMTEPGAGSDLQGVRTNAKRSGSDWILNGSKVFITNGWLSDLVIVVAVTNREARSPAHGISLFLVENGMKGFIKGKKLHKMGMKAQDTAELFFEDVRLPASALLGEENKGFYYLMQELPQERLLIADLAISACEFMFEETRNYVRQRKAFGKTVAHIQTVQHKLAELKTNICVTRAFVDSCLQLHETKRLDSASASMAKYWASELQNTVAYQCVQLHGGWGYMWEYPIAKAYVDARVQPIYGGTNEIMKELIARQIVSDS fold5_WT_idx001713 test +nad+ CCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MLRSCAARLRTLGALCLPPVGRRLPGSEPRPELRSFSSEVILKDCSVPNPSWNKDLRLLFDQFMKKCEDGSWKRLPSYKRTPTEWIQDFKTHFLDPKLMKEEQMSQAQLFTRSFDDGLGFEYVMFYNDIEKRMVCLFQGGPYLEGPPGFIHGGAIATMIDATVGMCAMMAGGIVMTANLNINYKRPIPLCSVVMINSQLDKVEGRKFFVSCNVQSVDEKTLYSEATSLFIKLNPAKSLT fold5_MD_idx001713 test +nad+ CCCCCCCC/C=C\CCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MLRSCAARLRTLGALCLPPVGRRLPGSEPRPELRSFSSEVILKDCSVPNPSWNKDLRLLFDQFMKKCEDGSWKRLPSYKRTPTEWIQDFKTHFLDPKLMKEEQMSQAQLFTRSFDDGLGFEYVMFYNDIEKRMVCLFQGGPYLEGPPGFIHGGAIATMIDATVGMCAMMAGGIVMTANLNINYKRPIPLCSVVMINSQLDKVEGRKFFVSCNVQSVDEKTLYSEATSLFIKLNPAKSLT fold5_MD_idx001716 test +1-pentanol O=O MTASLTTKFLNNTYENPFMNASGVHCMTTQELDELANSKAGAFITKSATTLEREGNPEPRYISVPLGSINSMGLPNEGIDYYLSYVLNRQKNYPDAPAIFFSVAGMSIDENLNLLRKIQDSEFNGITELNLSCPNVPGKPQVAYDFDLTKETLEKVFAFFKKPLGVKLPPYFDFAHFDIMAKILNEFPLAYVNSINSIGNGLFIDVEKESVVVKPKNGFGGIGGEYVKPTALANVRAFYTRLRPEIKVIGTGGIKSGKDAFEHLLCGASMLQIGTELQKEGVKIFERIEKELKDIMEAKGYTSIDQFRGKLNSI fold5_WT_idx001719 test +1-octanol O=C(O)[C@@H]1CC(O)=NC(O)=N1 MTASLTTKFLNNTYENPFMNASGVHCMTTQELDELANSKAGAFITKSATTLEREGNPEPRYISVPLGSINSMGLPNEGIDYYLSYVLNRQKNYPDAPAIFFSVAGMSIDENLNLLRKIQDSEFNGITELNLSCPNVPGKPQVAYDFDLTKETLEKVFAFFKKPLGVKLPPYFDFAHFDIMAKILNEFPLAYVNSINSIGNGLFIDVEKESVVVKPKNGFGGIGGEYVKPTALANVRAFYTRLRPEIKVIGTGGIKSGKDAFEHLLCGASMLQIGTELQKEGVKIFERIEKELKDIMEAKGYTSIDQFRGKLNSI fold5_WT_idx001720 test +1,5-anhydro-d-fructose O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1 MRRSVYLDNTIEFLRGRVYLGAYDYTPEDTDELVFFTVEDAIFYNSFHLDFGPMNIGHLYRFAVIFHEILNDPENANKAVVFYSSASTRQRANAACMLCCYMILVQAWTPHQVLQPLAQVDPPFMPFRDAGYSNADFEITIQDVVYGVWRAKEKGLIDLHSFNLESYEKYQHVEFGDFNVLTPDFIAFASPQEDHPKGYLATKSSHLNQPFKSVLNFFANNNVQLVVRLNSHLYNKKHFEDIGIQHLDLIFEDGTCPDLSIVKNFVGAAETIIKRGGKIAVHCKAGLGRTGCLIGAHLIYTYGFTANECIGFLRFIRPGMVVGPQQHWLYLHQNDFREWKYTTRISLKPSEAIGGLYPLISLEEYRLQKKKLKDDKRVAQNNIEGELRDLTMTPPSNGHGALSARNSSQPSTANNGSNSFKSSAVPQTSPGQPRKGQNGSNTIEDINNNRNPTSHANRKVVIESNNSDDESMQDTNGTSNHYPKVSRKKNDISSASSSRMEDNEPSATNINNAADDTILRQLLPKNRRVTSGRRTTSAAGGIRKISGSIKK fold5_MD_idx001730 test +d-glucosone CC(C)C[C@H](N)C(=O)O MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE fold5_WT_idx001735 test +l-homoserine O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1 MNLSLSDLHRQVSRLVQQESGDCTGKLRGNVAANKETTFQGLTIASGARESEKVFAQTVLSHVANIVLTQEDTAKLLQSTVKHNLNNYELRSVGNGNSVLVSLRSDQMTLQDAKVLLEAALRQESGARGHVSSHSHSVLHAPGTPVREGLRSHLDPRTPPLPPRERPHTSGHHGAGEARATAPSTVSPYGPEARAELSSRLTTLRNTLAPATNDPAYLQACGGEKLNRFRDIQCCRQTAVRADLNANYIQVGNTRTIACQYPLQSQLESHFRMLAENRTPVLAVLASSSEIANQRFGMPDYFRQSGTYGSITVESKMTQQVGLGDGIMADMYTLTIREAGQKTISVPVVHVGNWPDQTAVSSEVTKALASLVDQTAETKRNMYESKGSSAVADDSKLRPVIHCRAGVGRTAQLIGAMCMNDSRNSQLSVEDMVSQMRVQRNGIMVQKDEQLDVLIKLAEGQGRPLLNS fold5_MD_idx001736 test +nad+ O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1 MNLSLSDLHRQVSRLVQQESGDCTGKLRGNVAANKETTFQGLTIASGARESEKVFAQTVLSHVANIVLTQEDTAKLLQSTVKHNLNNYELRSVGNGNSVLVSLRSDQMTLQDAKVLLEAALRQESGARGHVSSHSHSVLHAPGTPVREGLRSHLDPRTPPLPPRERPHTSGHHGAGEARATAPSTVSPYGPEARAELSSRLTTLRNTLAPATNDPRYLQACGGEKLNRFRDIQCCRQTAVRADLNANYIQVGNTRTIACQYPLQSQLESHFRMLAENRTPVLAVLASSSEIANQRFGMPDYFRQSGTYGSITVESKMTQQVGLGDGIMADMYTLTIREAGQKTISVPVVHVGNWPDQTAVSSEVTKALASLVDQTAETKRNMYESKGSSAVADDSKLRPVIHCRAGVGRTAQLIGAMCMNDSRNSQLSVEDMVSQMRVQKNGIMVQKDEQLDVLIKLAEGQGRPLLNS fold5_MD_idx001741 test +(s)-1-phenylethanol O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1 MNLSLSDLHRQVSRLVQQESGDCTGKLRGNVAANKETTFQGLTIASGARESEKVFAQTVLSHVANIVLTQEDTAKLLQSTVKHNLNNYELRSVGNGNSVLVSLRSDQMTLQDAKVLLEAALRQESGARGHVSSHSHSVLHAPGTPVREGLRSHLDPRTPPLPPRERPHTSGHHGAGEARATAPSTVSPYGPEARAELSSRLTTLRNTLAPATNDPRYLQACGGEKLNRFRDIQCCRQTAVRADLNANYIQVGNTRTIACQYPLQSQLESHFRMLAENRTPVLAVLASSSEIANQRFGMPDYFRQSGTYGSITVESKMTQQVGLGDGIMADMYTLTIREAGQKTISVPVVHVGNWPDQTAVSSEVTKALASLVDQTAETKRNMYESKGSSAVADDSKLRPVIHCRAGVGRTAQLIGAMCMNDSRNSQLSVEDMVSQMRVQRNGIMVAKDEQLDVLIKLAEGQGRPLLNS fold5_MD_idx001742 test +nadh N MRDVFEMMDRYGHEQVIFCRHPQTGLKAIIALHNTTAGPALGGCRMIPYASTDEALEDVLRLSKGMTYKCSLADVDFGGGKMVIIGDPKKDKSPELFRVIGRFVGGLNGRFYTGTDMGTNPEDFVHAARESKSFAGLPKSYGGKGDTSIPTALGVFHGMRATARFLWGTDQLKGRVVAIQGVGKVGERLLQLLVEVGAYCKIADIDSVRCEQLKEKYGDKVQLVDVNRIHKESCDIFSPCAKGGVVNDDTIDEFRCLAIVGSANNQLVEDRHGALLQKRSICYAPDYLVNAGGLIQVADELEGFHEERVLAKTEAIYDMVLDIFHRAKNENITTCEAADRIVMERLKKLTDIRRILLEDPRNSARR fold5_WT_idx001754 test +3-oxooctanoyl-coa CCOP(=O)(OCC)Oc1ccc([N+](=O)[O-])cc1 MQTRRVVLKSAAAAGTLLGGLAGCASVAGSIGTGDRINTVRGPITISEAGFTLTHEHICGSSAGFLRAWPEFFGSRKALAEKAVRGLRRARAAGVRTIVDVSTFDIGRDVSLLAEVSRAADVNIVAATGLWFDPPLSMRLRSVEELTQFFLREIQYGIEDTGIRAGIIKVATTGKATPFQELVLKAAARASLATGVPVTTHTAASQRDGEQQAAIFESEGLSPSRVCIGHSDDTDDLSYLTALAARGYLIGLDHIPHSAIGLEDNASASALLGIRSWQTRALLIKALIDQGYMKQILVSNDWLFGFSSYVTNIMDVMDRVNPDGMAFIPLRVIPFLREKGVPQETLAGITVTNPARFLSPTLRAS fold5_MD_idx001755 test +nadh N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MTVLIIGMGNIGKKLVELGNFEKIYAYDRISKDIPGVVRLDEFQVPSDVSTVVECASPEAVKEYSLQILKNPVNYIIISTSAFADEVFRERFFSELKNSPARVFFPSGAIGGLDVLSSIKDFVKNVRIETIKPPKSLGLDLKGKTVVFEGSVEEASKLFPRNINVASTIGLIVGFEKVKVTIVADPAMDHNIHIVRISSAIGNYEFKIENIPSPENPKTSMLTVYSILRTLRNLESKIIFG fold5_WT_idx001756 test +nadh CCOP(=O)(OCC)Oc1ccc([N+](=O)[O-])cc1 MQTRRVVLKSAAAAGTLLGGLAGCASVAGSIGTGDRINTVRGPITISEAGFTLTHEHICGSSAGFLRAWPEFFGSRKALAEKAVRGLRRARAAGVRTIVDVSTFDIGRDVSLLAEVSRAADVHIVAATGLWFDPPLSMRLRSVEELTQFFLREIQYGIEDTGIRAGIIKVATTGKATPFQELVLKAAARASLATGVPVTTHTAASQRDGEQQAAIFESEGLSPSRVCIGNSDDTDDLSYLTALAARGYLIGLDHIPHSAIGLEDNASASALLGIRSWQTRALLIKALIDQGYMKQILVSNDWLFGFSSYVTNIMDVMDRVNPDGMAFIPLRVIPFLREKGVPQETLAGITVTNPARFLSPTLRAS fold5_MD_idx001759 test +testosterone O=[N+]([O-])c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 MEKQWWKESVVYQIYPRSFMDSNGDGIGDLRGIISKLDYLKELGIDVIWLSPVYESPNDDNGYDISDYCKIMNEFGTMEDWDELLHEMHERNMKLMMDLVVNHTSDEHNWFIESRKSKDNKYRDYYIWRPGKEGKEPNNWGAAFSGSAWQYDEMTDEYYLHLFSKKQPDLNWDNEKVRQDVYEMMKFWLEKGIDGFRMNVINFISKEEGLPTVETEEEGYVSGHKHFMNGPNIHKYLHEMNEEVLSHYDIMTVGEMPGVTTEEAKLYTGEERKELQMVFQFEHMDLDSGEGGKWDVKPCSLLTLKENLTKWQKALEHTGWNSLYWNNHDQPRVVSRFGNDGMYRIESAKMLATVLHMMKGTPYIYQGEEIGMTNVRFESIDEYRDIETLNMYKEKVMERGEDIEKVMQSIYIKGRDNARTPMQWDDQNHAGFTTGEPWITVNPNYKEINVKQAIQNKDSIFYYYKKLIELRKNNEIVVYGSYDLILENNPSIFAYVRTYGVEKLLVIANFTAEECIFELPEDISYSEVELLIHNYDVENGPIENITLRPYEAMVFKLK fold5_MD_idx001763 test +pregnanediol O=C1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccccc2N1O MALLAAATLNPTTHLSLRSRAGRNSENLWLRSAASSQKSKGRFCNLTIRAGTPSKPAEPIGPVFTKLKPWQIPKRDWFDKDFLFGASTSAYQIEGAWNEDGKGPSTWDHFCHTYPERISDRTNGDVAANSYHLYEEDVKALKDMGMKVYRFSIAWSRILPDGTGKVNQAGIDYYNKLINSLIDNDIVPYVTIWHWDTPQALEDKYGGFLNRKIVDDYKQFAEVCFKNFGDRVKNWFTFNEPHTYCCFSYGEGIHAPGRCSPGMDCAVPKGDSLREPYTAGHHILLAHAEAVELFKACYNKHGDSKIGMAFDVMGYEPFQDSFLDDQARERSIDYNLGWFLEPVVRGDYPFSMRSLIGDRLPKFTKEEQEKLASSCDIMGLNYYTSRFSKHIDISSDFTPKLNTDDAYASSETKGSDGNDIGPITGTYWIYMYPKGLTDLLLIMKEKYGNPPIFITENGIADVDFDPTMTDPLDDWKRLDYLQRHISAVKDAIDQGADVRGHFTWGLIDNFEWSLGYSSRFGLVYIDKKDGNKRKLKKSAKWFAKFNSVPKRLLKTTNNNATVTVTSVSV fold5_MD_idx001775 test +nadp+ O=C1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccccc2N1O MALLVGGTLNPTTHLSLRSRAGRNSENVWLRSAASSQTSKGRFCNLTVRAGTPSKPSEPIGPVFTKLKPWQIPKRDWFSKDFLFGASTSAYQIEGAWNEDGKGPSTWDHFCHTYPERISDGTNGDVAANSYHMYEEDVKALKDMGMKVYRFSISWSRILPNGTGKPNQKGIDYYNNLINSLIRHGIVPYVTIWHWDTPQALEDKYGGFLDKQIVNDYKYFAELCFQSFGDRVKNWFTFNEPHTYCCFSYGEGIHAPGRCSPGLDCAVPEGDSLREPYTAGHHILLAHAEAVELFKAHYNKHGDSKIGMAFDVMGYEPYQDSFLDDQARERSIDYNMGWFLEPVVRGDYPFSMRSLIGDRLPMFTKEEQEKLGSLCDIMGLNYYTSRFSKHVDISSDYTPTLNTDDAYASSETTGSDGNEIGPITGTYWIYMYPKGLTDLLLIMKEKYGNPPIFITENGIADVESDPEMPDPLDDWKRLDYLQRHISAVKDAIDQGADVRGHFTWGLIDNFEWGSGYSSRFGLVYIDKEDGNKRKLKKSAKWFAKFNSVPKTLLKTTNNNATVTASVSV fold5_MD_idx001777 test +pregnanediol N[C@H](CCC(=O)O)C(=O)O MDTARIAVVGAGVVGLSTAVCISKLVPRCSVTIISDKFTPDTTSDVAAGMLIPHTYPDTPIHTQKQWFRETFNHLFAIANSAEAGDAGVHLVSGWQIFQSTPTEEVPFWADVVLGFRKMTEAELKKFPQYVFGQAFTTLKCECPAYLPWLEKRIKGSGGWTLTRRIEDLWELHPSFDIVVNCSGLGSRQLAGDSKIFPVRGQVLQVQAPWVEHFIRDGSGLTYIYPGTSHVTLGGTRQKGDWNLSPDAENSREILSRCCALEPSLHGACNIREKVGLRPYRPGVRLQTELLARDGQRLPVVHHYGHGSGGISVHWGTALEAARLVSECVHALRTPIPKSNL fold5_WT_idx001778 test +pregnanediol Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C MANIIPKIAIIGEGVIGCTSALQISKAIPNAKITVLHDKPFKKSCSAGPAGLFRIDYEENTEYGRASFAWFSHLYRTTKGSETGVKLVSGHIQSDNLESLKQQQRAYGDIVYNFRFLDDRERLDIFPEPSKHCIHYTAYASEGNKYVPYLKNLLLEQKIEFKQQEVTSLDAVADAGYDVIVNCAGLYGGKLAGDDDTCYPIRGVILEVDAPWHKHFNYRDFTTFTIPKEHSVVVGSTKQDNRWDLEITDEDRNDILKRYIALHPGMREPKIIKEWSALRPGRKHVRIEAQKRTSVGNSKDYMVVHHYGHGSNGFTLGWGTAIEATKLVKTALGL fold5_WT_idx001779 test +pregnanediol OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O MSAAKLPKSFVWGYATAAYQIEGSPDKDGREPSIWDTFCKAPGKIADGSSGDVATDSYNRWREDVQLLKSYGVKAYRFSLSWSRIIPKGGRSDPVNGAGIKHYRTLIEELVKEGITPFVTLYHWDLPQALDDRYGGWLNKEEAIQDFTNYAKLCFESFGDLVQNWITFNEPWVISVLGYGNGIFAPGHVSNTEPWIVSHHIILAHAHAVKLYRDEFKEKQGGQIGITLDSHWLIPYDDTDASKEATLRAMEFKLGRFANPIYKGEYPPRIKKILGDRLPEFTPEEIELVKGSSDFFGLNTYTTHLVQDGGSDELAGFVKTGHTRADGTQLGTQSDMGWLQTYGPGFRWLLNYLWKAYDKPVYVTENGFPVKGENDLPVEQAVDDTDRQAYYRDYTEALLQAVTEDGADVRGYFGWSLLDNFEWAEGYKVRFGVTHVDYETQKRTPKKSAEFLSRWFKEHIEE fold5_MD_idx001779 test +nadp+ O=[N+]([O-])c1ccc(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)cc1 MAFPAGFGWAAATAAYQVEGGWDADGKGPCVWDTFTHQGGERVFKNQTGDVACGSYTLWEEDLKCIKQLGLTHYRFSLSWSRLLPDGTTGFINQKGIDYYNKIIDDLLKNGVTPIVTLYHFDLPQTLEDQGGWLSEAIIESFDKYAQFCFSTFGDRVKQWITINEANVLSVLSYDLGMFPPGIPHFGTGGYQAAHNLIKAHARSWHSYDSLFRKKQKGMVSLSLFAVWLEPADPNSVSDQEAAKRAITFHLDLFAKPIFIDGDYPEVVKSQIASMSQKQGYPSSRLPEFTEEEKKMIKGTADFFAVQYYTTRLIKYQENKKGELGILQDAEIEFFPDPSWKNVDWIYVVPWGVCKLLKYIKDTYNNPVIYITENGFPQSDPAPLDDTQRWEYFRQTFQELFKAIQLDKVNLQVYCAWSLLDNFEWNQGYSSRFGLFHVDFEDPARPRVPYTSAKEYAKIIRNNGLEAHL fold5_MD_idx001781 test +nadp+ CNCC(=O)O MKRHYEAVVIGGGIIGSAIAYYLAKENKNTALFESGTMGGRTTSAAAGMLGAHAECEERDAFFDFAMHSQRLYKGLGEELYALSGVDIRQHNGGMFKLAFSEEDVLQLRQMDDLDSVSWYSKEEVLEKEPYASGDIFGASFIQDDVHVEPYFVCKAYVKAAKMLGAEIFEHTPVLHVERDGEALFIKTPSGDVWANHVVVASGVWSGMFFKQLGLNNAFLPVKGECLSVWNDDIPLTKTLYHDHCYIVPRKSGRLVVGATMKPGDWSETPDLGGLESVMKKAKTMLPAIQNMKVDRFWAGLRPGTKDGKPYIGRHPEDSRILFAAGHFRNGILLAPATGALISDLIMNKEVNQDWLHAFRIDRKEAVQI fold5_WT_idx001781 test +3alpha-hydroxy-5beta-pregnane-20-one CC[C@H](C)[C@H](N)C(=O)O MNVFFMFSLLFLAALGSCADDRNPLAECFQENDYEEFLEIARNGLKATSNPKHVVIVGAGMAGLSAAYVLAGAGHQVTVLEASERPGGRVRTYRNEEAGWYANLGPMRLPEKHRIVREYIRKFDLRLNEFSQENDNAWYFIKNIRKKVGEVKKDPGLLKYPVKPSEAGKSAGQLYEESLGKVVEELKRTNCSYILNKYDTYSTKEYLIKEGDLSPGAVDMIGDLLNEDSGYYVSFIESLKHDDIFAYEKRFDEIVDGMDKLPTAMYRDIQDKVHFNAQVIKIQQNDQKVTVVYETLSKETPSVTADYVIVCTTSRAVRLIKFNPPLLPKKAHALRSVHYRSGTKIFLTCTTKFWEDDGIHGGKSTTDLPSRFIYYPNHNFTNGVGVIIAYGIGDDANFFQALDFKDCADIVFNDLSLIHQLPKKDIQSFCYPSVIQKWSLDKYAMGGITTFTPYQFQHFSDPLTASQGRIYFAGEYTAQAHGWIDSTIKSGLRAARDVNLASENPSGIHLSNDNEL fold5_WT_idx001787 test +nadp+ CSCC[C@H](N)C(=O)O MNVFFMFSLLFLAALGSCADDRNPLAECFQENDYEEFLEIARNGLKATSNPKHVVIVGAGMAGLSAAYVLAGAGHQVTVLEASERPGGRVRTYRNEEAGWYANLGPMRLPEKHRIVREYIRKFDLRLNEFSQENDNAWYFIKNIRKKVGEVKKDPGLLKYPVKPSEAGKSAGQLYEESLGKVVEELKRTNCSYILNKYDTYSTKEYLIKEGDLSPGAVDMIGDLLNEDSGYYVSFIESLKHDDIFAYEKRFDEIVDGMDKLPTAMYRDIQDKVHFNAQVIKIQQNDQKVTVVYETLSKETPSVTADYVIVCTTSRAVRLIKFNPPLLPKKAHALRSVHYRSGTKIFLTCTTKFWEDDGIHGGKSTTDLPSRFIYYPNHNFTNGVGVIIAYGIGDDANFFQALDFKDCADIVFNDLSLIHQLPKKDIQSFCYPSVIQKWSLDKYAMGGITTFTPYQFQHFSDPLTASQGRIYFAGEYTAQAHGWIDSTIKSGLRAARDVNLASENPSGIHLSNDNEL fold5_WT_idx001792 test +nadh O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12 MAFPAGFGWAAATAAYQVEGGWDADGKGPCVWDTFTHQGGERVFKNQTGDVACGSYTLWEEDLKCIKQLGLTHYRFSLSWSRLLPDGTTGFINQKGIDYYNKIIDDLLKNGVTPIVTLYHFDLPQTLEDQGGWLSEAIIESFDKYAQFCFSTFGDRVKQWITINEANYLSVMSYDLGMFPPGIPHFGTGGYQAAHNLIKAHARSWHSYDSLFRKKQKGMVSLSLFAVWLEPADPNSVSDQEAAKRAITFHLDLFAKPIFIDGDYPEVVKSQIASMSQKQGYPSSRLPEFTEEEKKMIKGTADFFAVQYYTTRLIKYQENKKGELGILQDAEIEFFPDPSWKNVDWIYVVPWGVCKLLKYIKDTYNNPVIYITENGFPQSDPAPLDDTQRWEYFRQTFQELFKAIQLDKVNLQVYCAWSLLDNFEWNQGYSSRFGLFHVDFEDPARPRVPYTSAKEYAKIIRNNGLEAHL fold5_MD_idx001794 test +oxaloacetate N[C@@H](CCC(=O)O)C(=O)O MNDFLLLLLVLFLGVPRSENHVINLEECFQEPEYENWLATASHGLTKTLNPKKIVIVGAGISGLTAAKLFREAGHEVVILEASDRVGGRIKTHREDGWYVDVGPMRVPQTHRIVREYIKKFNISLNPFRQTDENAWYLIKHVRQKMSANNPENFGYQLNPNERGKSASQLFDETLDKVTDDCTLQKEKYDSFSTKEYLIKEGKLSTGAVEMIGDFLNEEAGFHNSFLISVMDHFLFLNNSFDEITGGFDQLPERFFKDMDSIVHLNSTVEKIVHINNKVTVFYEGLSTNMRLVADYVLITATARATRLIKFVPPLSIPKTRALRSLIYASATKIILVCTDKFWEKDGIHGGRSITDLPSRVIYYPNHDFTNGIGVLLASYTWYSDSEFYTTLSDEKCVDVVMDDLVEIHNVSKDYLKSVCGKHVVQKWALDQYSMGAFSTYTPYQITHYSQMLAQNEGRIYFAGEYTAHPHGWIETSMKSAIREAINIHNA fold5_WT_idx001797 test +nad+ O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 MAFPAGFGWAAATAAYQVEGGWDADGKGPCVWDTFTHQGGERVFKNQTGDVACGSYTLWEEDLKCIKQLGLTHYRFSLSWSRLLPDGTTGFINQKGIDYYNKIIDDLLKNGVTPIVTLYHFDLPQTLEDQGGWLSEAIIESFDKYAQFCFSTFGDRVKQWITINEANVLSVMSYDLGMFPPGIPHFGTGGYQAAHNLIKAHARSWHSYDSLFRKKQKGMVSLSLFAVWLEPADPNSVSDQEAAKRAITFHLDLFAKPIFIDGDYPEVVKSQIASMSQKQGYPSSRLPEFTEEEKKMIKGTADFFAVQFYTTRLIKYQENKKGELGILQDAEIEFFPDPSWKNVDWIYVVPWGVCKLLKYIKDTYNNPVIYITENGFPQSDPAPLDDTQRWEYFRQTFQELFKAIQLDKVNLQVYCAWSLLDNFEWNQGYSSRFGLFHVDFEDPARPRVPYTSAKEYAKIIRNNGLEAHL fold5_MD_idx001799 test +nad+ CCC[C@H](N)C(=O)O DDRRSPLEECFQQNDYEEFLEIAKNGLKKTXNPKHVXV fold5_WT_idx001810 test +nad+ CSCC[C@H](N)C(=O)O ADDKNPLEECFREDDYEEFLEIAKNGLKKTSNPKHIVYPVKPSEQLYEESLRDQLPTSMHRYPSMIQKIFFAGEYTANAHGWIDSTIK fold5_WT_idx001813 test +oxaloacetate NCCCC[C@H](N)C(=O)O MNVFSIFSLVFLAAFGSCADDRRSALEECFREADYEEFLEIARNGLKKTSNPKHVVVVGAGMAGLSAAYVLAGAGHRVTLLEASDRVGGRVNTYRDEKEGWYVNMGPMRLPERHRIVRTYIAKFGLKLNEFFQENENAWYFIRNIRKRVWEVKKDPGVFKYPVKPSEEGKSASQLYRESLKKVIEELKRTNCSYILDKYDTYSTKEYLIKEGNLSRGAVDMIGDLLNEDSSYYLSFIESLKNDDLFSYEKRFDEISDGFDQLPKSMHQAIAEMVHLNAQVIKIQRDAEKVRVAYQTPAKTLSYVTADYVIVCATSRAVRRISFEPPLPPKKAHALRSIHYKSATKIFLTCTRKFWEADGIHGGKSTTDLPSRFIYYPNHNFTSGVGVIVAYVLADDSDFFQALDIKTSADIVINDLSLIHQLPKNEIQALCYPSLIKKWSLDKYTMGALTSFTPYQFQDYIETVAAPVGRIYFAGEYTATVHGWLDSTIKSGLTAARNVNRASQKPSRIHLINDNQL fold5_WT_idx001820 test +nadh C[C@@H](N)C(=O)O MRVVVIGAGVIGLSTALCIHERYHSVLQPLDVKVYADRFTPFTTTDVAAGLWQPYTSEPSNPQEANWNQQTFNYLLSHIGSPNAANMGLTPVSGYNLFREAVPDPYWKDMVLGFRKLTPRELDMFPDYRYGWFNTSLILEGRKYLQWLTERLTERGVKFFLRKVESFEEVARGGADVIINCTGVWAGVLQPDPLLQPGRGQIIKVDAPWLKNFIITHDLERGIYNSPYIIPGLQAVTLGGTFQVGNWNEINNIQDHNTIWEGCCRLEPTLKDAKIVGEYTGFRPVRPQVRLEREQLRFGSSNTEVIHNYGHGGYGLTIHWGCALEVAKLFGKVLEERNLLTMPPSHL fold5_WT_idx001830 test +3-(4-hydroxyphenyl)lactate O=C[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O MQKHWWHKATVYQIYPKSFMDTNGDGIGDLKGITSKLDYLQKLGVMAIWLSPVYDSPMDDNGYDIANYEAITDIFGNMADMDNLLTQAKMRGIKIIMDLVVNHTSDEHAWFIEAREHPDSSERDYYIWCDQPNDLESIFGGSAWQYDDKSDQYYLHFFSKKQPDLNWENANLRQKIYDMMNFWIDKGIGGFRMDVIDMIGKIPAQHIVSNGPKLHAYLKEMNAASFGQHDLLTVGETAGATPEIAKQYSNPVNHELSMVFQFEHIGLQHKPEAPKWDYVKELNVPALKTIFNKWQTELELGQGWNSLFWNNHDLPRVLSIWGNTGKYREKSAKALAILLHLMRGTPYIYQGEEIGMTNYPFKDLNELDDIESLNYAKEAFTNGKSMETIMDSIRMIGRDNARTPMQWDASQNAGFSTADKTWLPVNPNYKDINVQAALKNSNSIFYTYQQLIQLRKENDWLVDADFELLPTADKVFAYLRKVREERYLIVVNVSDQEEVLEIDVDKQETLISNTNESAALANHKLQPWDAFCIKIN fold5_MD_idx001834 test +oxaloacetate O=C(O)[C@H]1CCCN1 MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL fold5_WT_idx001839 test +d-glucose CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MKIGIIGAMEEEVTLLRDKIENRQTISLGGCEIYTGQLNGTEVALLKSGIGKVAAALGATLLLEHCKPDVIINTGSAGGLAPTLKVGDIVVSDEARYHDADVTAFGYEYGQLPGCPAGFKADDKLIAAAEACIAELNLNAVRGLIVSGDAFINGSVGLAKIRHNFPQAIAVEAEATAIAHVCHNFNVPFVVVRAISDVADQQSHLSFDEFLAVAAKQSSLMVESLVQKLAHG fold5_MD_idx001841 test +nadp+ NCCc1c[nH]c2ccccc12 MTDLEKPNLAGHMFDVGLIGGGISGLAAAKLLSEYKINVLVLEARDRVGGRTYTVRNEHVKWVDVGGAYVGPTQNRILRLSKELGIETYKVNVNERLVQYVKGKTYPFRGAFPPVWNPLAYLDYNNLWRTMDEMGKEIPVDAPWQARHAQEWDKMTMKDLIDKICWTKTAREFAYLFVNINVTSEPHEVSALWFLWYVRQCGGTARIFSVTNGGQERKFVGGSGQVSEQIMGLLGDKVKLSSPVTYIDQTDDNIIVETLNHEHYECKYVISAIPPILTAKIHFKPELPPERNQLIQRLPMGAVIKCMVYYKEAFWKKKDYCGCMIIEDEEAPIAITLDDTKPDGSLPAIMGFILARKADRQAKLHKDIRKRKICELYAKVLGSQEALYPVHYEEKNWCEEQYSGGCYTAYFPPGIMTQYGRVIRQPVGRIYFAGTETATQWSGYMEGAVEAGERAAREVLNALGKVAKKDIWVEEPESKDVPAIEITHTFLERNLPSVPGLLKITGVSTSVALLCFVLYKIKKLPC fold5_WT_idx001856 test +d-talose N[C@@H](CCS)C(=O)O MSDKLPYKVADIGLAAWGRKALDIAENEMPGLMRMRERYSASKPLKGARIAGCLHMTVETAVLIETLVTLGAEVQWSSCNIFSTQDHAAAAIAKAGIPVYAWKGETDEEYLWDIEQTLYFKDGPLNMILDDGGDLTNLIHTKYPQLLPGIRGISEETTTGVHNLYKMMANGILKVPAINVNDSVTKSKFDNLYGCRESLIDGIKRATDVMIAGKVAVVAGYGDVGKGCAQALRGFGARVIITEIDPINALQAAMEGYEVTTMDEACQEGNIFVTTTGCIDIILGRHFEQMKDDAIVCNIGHFDVEIDVKWLNENAVEKVNIKPQVDRYRLKNGRRIILLAEGRLVNLGCAMGHPSFVMSNSFTNQVMAQIELWTHPDKYPVGVHFLPKKLDEAVAEAHLGKLNVKLTKLTEKQAQYLGMSCDGPFKPDHYRY fold5_MD_idx001860 test +nad+ O=C(O)[C@@H]1CCCCN1 MTALSPIPVFDAADTAALLAYPALLATLGQAVADYAAGEIVSPERLVVPLQAGGVMLSMPSSARDLATHKLVNVCPGNGARGLPTILGQVTAYDASTGEMRFALDGPTVTGRRTAAVTALGIQALHGAAPRDILLIGTGKQAANHAEALAAIFPEARLHVRGTSADSAAAFCAAHRAQAPRLVPLDGDAIPDAIDVVVTLTTSRTPVYREAAREGRLVVGVGAFTADAAEIDANTVRASRLVVDDPAGARHEAGDLIVAQVDWQHVASLADVLGGTFDRSGPLLFKSVGCAAWDLAACRTARDALAARRAG fold5_WT_idx001863 test +l-malate N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21 MSFFHASQRDALNQSLAEVQGQINVSFEFFPPRTSEMEQTLWNSIDRLSSLKPKFVSVTYGANSGERDRTHSIIKGIKDRTGLEAAPHLTCIDATPDELRTIARDYWNNGIRHIVALRGDLPPGSGKPEMYASDLVTLLKEVADFDISVAAYPEVHPEAKSAQADLLNLKRKVDAGANRAITQFFFDVESYLRFRDRCVSAGIDVEIIPGILPVSNFKQAKKFADMTNVRIPAWMAQMFDGLDDDAETRKLVGANIAMDMVKILSREGVKDFHFYTLNRAEMSYAICHTLGVRPGL fold5_WT_idx001868 test +l-malate CC(O)=NCCCC[C@H](N=C(C)O)C(O)=N[C@H](C)C(O)=N[C@H](C)C(=O)O MSKFDTSALEAFVRHIPQNYKGPGGVVAVVKDGEVVLQHAWGFADLRTRTPMTLDTRMPICSVSKQFTCAVLLDAVGEPELLDDALEAYLDKFEDERPAVRDLCNNQSGLRDYWALSVLCGADPEGVFLPAQAQSLLRRLKTTHFEPGSHYSYCNGNFRILADLIEAHTGRTLVDILSERIFAPAGMKRAELISDTALFDECTGYEGDTVRGFLPATNRIQWMGDAGICASLNDMIAWEQFIDATRDDESGLYRRLSGPQTFKDGVAAPYGFGLRLHETGGKRLTGHGGALRGWRCQRWHCADERLSTIAMFNFEGGASEVAFKLMNIALGVSSSEVSRVEADSAWFGSWLDDETGLVLSLEDAGHGRMKARFGTSPEMMDVVSANEARSAVTTIRRDGETIELVRASENLRLSMKRVKGEAKHDIIGRYHSDELDADLLLVSEGGAIYGAFEGFLGKSDMYPLYSVGSDVWLLPVQRSMDAPSPGEWKLVFRRDDKGEITGLSVGCWLARGVEYRRVQP fold5_MD_idx001868 test +l-malate NO MRHGDISSSNDTVGVAVVNYKMPRLHTAAEVLDNARKIAEMIVGMKQGLPGMDLVVFPEYSLQGIMYDPAEMMETAVAIPGEETEIFSRACRKANVWGVFSLIGERHEEHPRKAPYNTLVLIDNNGEIVQKYRKIIPWCPIEGWYPGGQTYVSEGPKGMKISLIICDDGNYPEIWRDCAMKGAELIVRCQGYMYPAKDQQVMMAKAMAWANNCYVAVANAAGFDGVYSYFGHSAIIGFDGRTLGECGEEEMGIQYAQLSLSQIRDARANDQSQNHLFKILHRGYSGLQASGDGDRGLAECPFEFYRTWVTDAEKARENVERLTRSTTGVAQCPVGRLPYEGLEKEA fold5_MD_idx001873 test +fumarate N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2 MNQQKSLTLIVALTTSYGIGRSNSLPWKLKKEISYFKRVTSFVPTFDSFESMNVVLMGRKTWESIPLQFRPLKGRINVVITRNESLDLGNGIHSAKSLDHALELLYRTYGSESSVQINRIFVIGGAQLYKAAMDHPKLDRIMATIIYKDIHCDVFFPLKFRDKEWSSVWKKEKHSDLESWVGTKVPHGKINEDGFDYEFEMWTRDL fold5_WT_idx001878 test +fumarate CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGDCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQVYYLGGGHATDNIVVWLPTENILFGGCMLKDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP fold5_MD_idx001882 test +nad+ O=C([O-])C1=C(C[n+]2ccccc2)CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGDCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGCMLKDNQATSIGDISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP fold5_MD_idx001887 test +nad+ CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MKKNTLLKVGLCVGLLGTIQFVSTISSVQASQKVEKTVIKNETGTISISQLNKNVWVHTELGSFNGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFQKRVTDVIITHAHAERIGGIKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQTVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYNILVGGCLVKSTSAKDLGNVADAYVNEWSTSIENVLKRYRNINAVVPGHGEVGDKGLLLHTLDLLK fold5_MD_idx001900 test +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MTALSRTPVFDAADTAALLDYPALLATLARTVADYAAGEIVSPERLVVPLQAGGVMLSMPSSAHDLAIHKLVNVCPGNAARGLPTILGQVIACDATTGEMRFVLDGPTVTGRRTAAVTALGVQALHGTPREILLIGTGKQAANHAEAFTALFPDARLHVRGSRAASAAEFCAAHRAHAPQLMPLDGDAIPDAIDVVVTLTTSRTPVYRDAAREGRLVVGVGAFTADAAEIAADTVRRSRLVVDDPAGARHEAGDLIVANVDWQQVASLADVLNGTFARGGPMLFKTVGCAAWDLAACRTARDALAAREQR fold5_WT_idx001901 test +l-serine O=C([O-])C1=NCCC1 MSESLAEVVLSLDEVHALALRVLTHNGMSAAHAQAIANVITQGQRDECHSHGVYRLLVCVRSLKKGKVDPQAVPTLRRLSSSIVAVDAHRGFSLLSFETGLPVLVEMAKQHGIAAMAINHCYHFSALWPEVEAIAAEGLVGIAMNPSHSWVAPEGGREPVFGTNPIAFAWPRPDGVPFVFDFATSAIARGDIELHAKQGKAIPPHWAIDADGQPTTDPKAALQGAMRTFGGHKGSALAAMVELLGGALIGDMTSRESMAFDEGVGATPCHGELVIAFDPKVFLGDELDAGLARGERMFASITGQGARLPSQRRFDARARSIAHGVRIPKALYDEILTLLD fold5_WT_idx001903 test +nadp+ O=C([O-])C1=NCCC1 MTALSRIPAFDAAETAALLDYPALLATLTHTVAEYAAGEIVSPERLVVPLQGGGVMLSMPSSARDLASHKLVNVCPGNAARGLPTILGQVSAYDATTGEMRFVLDGPTVTGRRTAAITALGIQALHGAAPRDILLIGTGKQAANHAEALAAIFPDARLHVRGSRAGSAAAFCAAHRAQAPQLAPLDGDAIPDAIDVVVTLTTSRTPVYREAAREGRLVVGVGAFTADAAEIDADTVRHSRLVVDDPAGARHEAGDLIVAQVDWQRVASLADVLRGAFERSGPLLFKTVGCAAWDLAACRTARDALDARRGG fold5_WT_idx001911 test +nad+ N=C(N)NCCC[C@H](N)C(=O)O MSSKPKPIEIIGAPFSKGQPRGGVEKGPAALRKAGLVEKLKETEYNVRDHGDLAFVDVPNDSPFQIVKNPRSVGKANEQLAAVVAETQKNGTISVVLGGDHSMAIGSISGHARVHPDLCVIWVDAHTEINTPLTTSSGNLHGQPVAFLLKELKGKFPDVPGFSWVTPCISAKDIVYIGLRDVDPGEHYIIKTLGIKYFSMTEVDKLGIGKVMEETFSYLLGRKKRPIHLSFDVDGLDPVFTPATGTPVVGGLSYREGLYITEEIYKTGLLSGLDIMEVNPTLGKTPEEVTRTVNTAVALTLSCFGTKREGNHKPETDYLKPPK fold5_MD_idx001917 test +nadp+ N=C(N)NCCC[C@H](N)C(=O)O MSSKPKPIEIIGAPFSKGQPRGGVEKGPAALRKAGLVEKLKETEYNVRDHGDLAFVDVPNDSPFQIVKNPRSVGKANEQLAAVVAETQKNGTISVVLGGDNSMAIGSISGHARVHPDLCVIWVDAHTDINTPLTTSSGNLHGQPVAFLLKELKGKFPDVPGFSWVTPCISAKDIVYIGLRDVDPGEHYIIKTLGIKYFSMTEVDKLGIGKVMEETFSYLLGRKKRPIHLSFDVDGLDPVFTPATGTPVVGGLSYREGLYITEEIYKTGLLSGLDIMEVNPTLGKTPEEVTRTVNTAVALTLSCFGTKREGNHKPETDYLKPPK fold5_MD_idx001923 test +nadp+ O=C1C=CC(=O)c2ccccc21 MAVVYYLLLAGLIACSHALAAGTPALGDDRGRPWPASLAALALDGKLRTDSNATAAASTDFGNITSALPAAVLYPSSTGDLVALLSAANSTPGWPYTIAFRGRGHSLMGQAFAPGGVVVNMASLGDAAAPPRINVSADGRYVDAGGEQVWIDVLRASLARGVAPRSWNDYLYLTVGGTLSNAGISGQAFRHGPQISNVLEMDVITGHGEMVTCSKQLNADLFDAVLGGLGQFGVITRARIAVEPAPARARWVRFVYTDFAAFSADQERLTAPRPGGGGASFGPMSYVEGSVFVNQSLATDLANTGFFTDADVARIVALAGERNATTVYSIEATLNYDNATAAAAAVDQELASVLGTLSYVEGFAFQRDVAYAAFLDRVHGEEVALNKLGLWRVPHPWLNMFVPRSRIADFDRGVFKGILQGTDIVGPLIVYPLNKSMWDDGMSAATPSEDVFYAVSLLFSSVAPNDLARLQEQNRRILRFCDLAGIQYKTYLARHTDRSDWVRHFGAAKWNRFVEMKNKYDPKRLLSPGQDIFN fold5_WT_idx001936 test +nadp+ N=C(N)NCCC[C@H](N)C(=O)O MSTEKTKLGVHSEAGKLRKVMVCSPGLAHQRLTPSNCDELLFDDVIWVNQAKRDHFDFVTKMRERGIDVLEMHNLLTETIQNPEALKWILDRKITADSVGLGLTSELRSWLESLEPRKLAEYLIGGVAADDLPASEGANILKMYREYLGHSSFLLPPLPNTQFTRDTTCWIYGGVTLNPMYWPARRQETLLTTAIYKFHPEFANAEFEIWYGDPDKDHGSSTLEGGDVMPIGNGVVLIGMGERSSRQAIGQVAQSLFAKGAAERVIVAGLPKSRAAMHLDTVFSFCDRDLVTVFPEVVKEIVPFSLRPDPSSPYGMNIRREEKTFLEVVAESLGLKKLRVVETGGNSFAAEREQWDDGNNVVCLEPGVVVGYDRNTYTNTLLRKAGVEVITISASELGRGAGGGHCMTCPIVRDPIDY fold5_MD_idx001938 test +nadp+ [C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+3] MLNVPSQAFPAPGSQQRVASQGRSKVPLKQGRSLMDWFRLTKSGKDFTGLKGGLIEVTEEELKKHNKKDDCWICIRGFVYNVSPYMEYHPGGEDELMRAAGADGTDLFNEVHRWVNYESMLKECLVGRMAVKPAVPKDCHEGKRVLNGMLPKSQVTDTLPREGPSSPSYDWFQTESSVTIVIYTKQKNINLDSVIVDLQDDSLRAEAVIKDHSYLIHIGLSHEVQENFSVRVIENVGKIEIVLQKKETVSWKCLGDPLEKHDSFIPKKDTGLYYRQCQLISKEDVTHDTRLFCLMLPPSTHLQVPVGQHVYLKLSVTGAEIVKPYTPVSESLLSDFKEPVLSPNKYIYFLIKIYPAGLFTPELDRLQIGDFVSVSGPEGNFKVSKLQEVEDLFLLAAGTGFTPMVTVLNHALTHMSSLRKVKLMFFNKTEDDIIWRCQLEKLALKDKRFHVEYVLSAPSPEWNGKQGHVSRALLSEFLQRSLENSKVFLCICGPTPFTDEGIRLLHDLNFSDDEIHGFTA fold5_WT_idx001940 test +nadp+ Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O MNCKNMDTSYEIINYLTKDELDIDLSCMDKKERYKIWKRLPKCELHCHLDVCFSVDFFLNVIRKYNIQPNMSDEEIIDYYLFSKPGKSLDEFVEKALRLTDIYIDYTVVEDLAKHAVFNKYKEGVVLMEFRYSPSFMSFKHNLDKDLIHEAIVKGLNEAVALLEYKIQVGLLCAGDGGLSHERMKEAAEFCIKHKKDFVGYDHAGHEVDLKPFKDIFDNIREEGISLSVHAGEDVSIPNLNSLYTAINLLHVKRIGHGIRVSESQELIDLVKEKDILLEVCPISNVLLNNVKSMDTHPIRMLYDAGVKVSVNSDDPGMFLTNITDNYEELYTHLNFTLADFMKMNLWAVQKSFVDPDIKNKIISKYF fold5_MD_idx001946 test +nadp+ Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C MDEYDIVVIGGGPVGLFGTFYAGLRDMKTLLIDAQDELGGQLVSLYPEKIVYDVGGLAGIQAYELAQRLIEQAKMFGPDIKVNELADMIEKTNDNMWIVKTDKATYKTKTIFIAAGIGKIVPSRLGAKGEIEYENRGVYYTVRRKKDFEGKRVLIVGGGDSAVDWALTLAPVAKSVTLIHRRDQFRAHERSVKELFRVANVYVWHELKEVKGDGNKVTQAIIFDNRTKEEKVLDVDSVIISIGYKGDLGNIPKWGVTMKGRDIVVNGRMETNLPGVYAGGDIVQMEGSPKLALIAVGFAHAAIAISVAKKYVEPNASLFAGHSSEMDKFKPK fold5_WT_idx001947 test +nadp+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MGENMKKKVVIIGGGAAGMSAASRVKRLKPEWDVKVFEATEWVSHAPCGIPYVVEGLSTPDKLMYYPPEVFIKKRGIDLHLNAEVIEVDTGYVRVRENGGEKSYEWDYLVFANGASPQVPAIEGVNLKGVFTADLPPDALAIREYMEKYKVENVVIIGGGYIGIEMAEAFAAQGKNVTMIVRGERVLRRSFDKEVTDILEEKLKKHVNLRLQEITMKIEGEERVEKVVTDAGEYKAELVILATGIKPNIELAKQLGVRIGETGAIWTNEKMQTSVENVYAAGDVAETRHVITGRRVWVPLAPAGNKMGYVAGSNIAGKELHFPGVLGTAVTKFMDVEIGKTGLTEMEALKEGYDVRTAFIKASTRPHYYPGGREIWLKGVVDNETNRLLGVQVVGSDILPRIDTAAAMLMAGFTTKDAFFTDLAYAPPFAPVWDPLIVLARVLKF fold5_WT_idx001948 test +nadp+ [Mg+2] MGRVYYGGVERTYLYRGRILNLALEGRYEIVEHKPAVAVIALREGRMLFVRQMRPAVGLAPLEIPAGLIEPGEDPLEAARRELAEETGLSGDLTYLFSYFVSPGFTDEKTHVFLAENLKEVEAHPNEDEAIEVVWMRPEEALERHQRGEVEFSATGLVGVLYYHAFLRGR fold5_MD_idx001961 test +nadp+ [Mg+2] MGRVYYGGVERTYLYRGRILNLALEGRYEIVEHKPAVAVIALREGRMLFVRQMRPAVGLAPLEIPAGLIEPGEDPLEAARRELAEETGLSGDLTYLFSYFVSPGFTDEKTHVFLAENLKEVEAHPDQDEAIEVVWMRPEEALERHQRGEVEFSATGLVGVLYYHAFLRGR fold5_MD_idx001962 test +nadp+ Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)C=O)[C@@H](O)[C@H]1O MGRVYYGGVERTYLYRGRILNLALEGRYEIVEHKPAVAVIALREGRMLFVRQMRPAVGLAPLEIPAGLIEPGEDPLEAARRELAEETGLSGDLTYLFSYFVSPGFTDEKTHVFLAENLKEVEAHPDENEAIEVVWMRPEEALERHQRGEVEFSATGLVGVLYYHAFLRGR fold5_MD_idx001963 test +nadp+ [Br-] MEATLPVLDAKTAALKRRSIRRYRKDPVPEGLLREILEAALRAPSAWNLQPWRIVVVRDPATKRALREAAFGQAHVEEAPVVLVLYADLEDALAHLDEVIHPGVQGERREAQKQAIQRAFAAMGQEARKAWASGQSYILLGYLLLLLEAYGLGSVPMLGFDPERVKAILGLPSHAAIPALVALGYPAEEGYPSHRLPLERVVLWR fold5_WT_idx001970 test +l-malate O=N[O-] MAEQMQISRRTILAGAALAGALAPVLATTSAWGQGAVRKATAAEIAALPRQKVELVDPPFVHAHSQVAEGGPKVVEFTMVIEEKKIVIDDAGTEVHAMAFNGTVPGPLMVVHQDDYLELTLINPETNTLMHNIDFHAATGALGGGGLTEINPGEKTILRFKATKPGVFVYHCAPPGMVPWHVVSGMNGAIMVLPREGLHDGKGKALTYDKIYYVGEQDFYVPRDENGKYKKYEAPGDAYEDTVKVMRTLTPTHVVFNGAVGALTGDKAMTAAVGEKVLIVHSQANRDTRPHLIGGHGDYVWATGKFNTPPDVDQETWFIPGGAAGAAFYTFQQPGIYAYVNHNLIEAFELGAAAHFKVTGEWNDDLMTSVLAPSGT fold5_WT_idx001975 test +l-malate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)C=O)[C@@H](O)[C@H]1O MGRVYYGGVERTYLYRGRILNLALEGRYEIVEHKPAVAVIALREGRMLFVRQMRPAVGLAPLEIPAGLIEPGEDPLEAARRELAEETGLSGDLTYLFSYFVSPGFTDEKTHVFLAENLKEVEAHPDEDEAIEVVWMRPEEALERHQRGEVEFAATGLVGVLYYHAFLRGR fold5_MD_idx001976 test +l-malate O=N[O-] MMKKMTGKTFALSALVAASFMAAGAMASDKTEPRNEVYKDKFKNQYNSWHDTAKSEELVDALEQDPNMVILWAGYAFAKDYKAPRGHMYAVTDVRNTLRTGAPKNAEDGPLPMACWSCKSPDVPRLIEEQGEDGYFKGKWAKGGPEVTNTIGCSDCHEKGSPKLRISRPYVDRALDAIGTPFSKASKQDKESMVCAQCHVEYYFEKKEDKKGFVKFPWDMGVTVDQMEVYYDGIEFSDWTHALSKTPMLKAQHPEYETWKMGIHGKNNVSCVDCHMPKVTSPEGKKFTDHKVGNPFDRFEETCATCHSQTKEFLVGVTNERKAKVKEMKLKAEEQLVKAHFEAAKAWELGATEAEMKPILTDIRHAQWRWDLAIASHGVAAHAPEEALRVLGTSVNKAADARVKLAQLLAKKGLTDPVAIPDISTKAKAQAVLGMDMEKMNAEKEAFKKDMLPKWDAEAKKREATYK fold5_WT_idx001978 test +l-malate N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSRKIVVVGGVAGGASVAARLRRLSEEDEIIMVERGEYISFANCGLPYYIGGVITERQKLLVQTVERMSKRFNLDIRVLSEVVKINKEEKTITIKNVTTNETYNEAYDVLILSPGAKPIVPSIPGIEEAKALFTLRNVPDTDRIKAYIDEKKPRHATVIGGGFIGVEMVENLRERGIEVTLVEMANQVMPPIDYEMAAYVHEHMKNHDVELVFEDGVDALEENGAVVRLKSGSVIQTDMLILAIGVQPESSLAKGAGLALGVRGTIKVNEKFQTSDPHIYAIGDAIEVKDFVTETETMIPLAWPANRQGRMLADIIHGHTDSLYKGTLGTSVAKVFDLTVATTGLNEKILKRLNIPYEVVHVQANSHAGYYPNATPVLIKLIFNKDSGKIYGAQTLGRDGVDKRMDVIATAIKANLTVLDLPDLELSYAPPYSSAKDPVNMVGYAASNIVDGFVDTVQWHEIDRIVENGGYLIDVREPNELKQGMIKGSINIPLDELRDRLEEVPVDKDIYITCQLGMRGYVAARMLMEKGYKVKNVDGGFKLYGTVLPERIVY fold5_WT_idx001982 test +l-malate N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAMANLARRKGYSLLSSETLRYSFSLRSRAFASGSDENDVVIIGGGPGGYVAAIKAAQLGFKTTCIEKRGALGGTCLNVGCIPSKALLHSSHMYHEAKHSFANHGVKVSNVEIDLAAMMGQKDKAVSNLTRGIEGLFKKNKVTYVKGYGKFVSPSEISVDTIEGENTVVKGKHIIIATGSDVKSLPGVTIDEKKIVSSTGALALSEIPKKLVVIGAGYIGLEMGSVWGRIGSEVTVVEFASEIVPTMDAEIRKQFQRSLEKQGMKFKLKTKVVGVDTSGDGVKLTVEPSAGGEQTIIEADVVLVSAGRTPFTSGLNLDKIGVETDKLGRILVNERFSTNVSGVYAIGDVIPGPMLAHKAEEDGVACVEYLAGKVGHVDYDKVPGVVYTNPEVASVGKTEEQVKETGVEYRVGKFPFMANSRAKAIDNAEGLVKIIAEKETDKILGVHIMAPNAGELIHEAAIALQYDASSEDIARVCHAHPTMSEAIKEAAMATYDKPIHI fold5_WT_idx001991 test +l-malate Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(=N)[nH]1 MAIEIKVPDIGADEVEITEILVKVGDKVEAEQSLITVEGDKASMEVPSPQAGIVKEIKVSVGDKTQTGALIMIFDSADGAADAAPAQAEEKKEAAPAAAPAAAAAKDVNVPDIGSDEVEVTEILVKVGDKVEAEQSLITVEGDKASMEVPAPFAGTVKEIKVNVGDKVSTGSLIMVFEVAGEAGAAAPAAKQEAAPAAAPAPAAGVKEVNVPDIGGDEVEVTEVMVKVGDKVAAEQSLITVEGDKASMEVPAPFAGVVKELKVNVGDKVKTGSLIMIFEVEGAAPAAAPAKQEAAAPAPAAKAEAPAAAPAAKAEGKSEFAENDAYVHATPLIRRLAREFGVNLAKVKGTGRKGRILREDVQAYVKEAIKRAEAAPAATGGGIPGMLPWPKVDFSKFGEIEEVELGRIQKISGANLSRNWVMIPHVTHFDKTDITELEAFRKQQNEEAAKRKLDVKITPVVFIMKAVAAALEQMPRFNSSLSEDGQRLTLKKYINIGVAVDTPNGLVVPVFKDVNKKGIIELSRELMTISKKARDGKLTAGEMQGGCFTISSIGGLGTTHFAPIVNAPEVAILGVSKSAMEPVWNGKEFVPRLMLPISLSFDHRVIDGADGARFITIINNTLSDIRRLVM fold5_WT_idx001998 test +l-malate CN(C)c1ccc(N=Nc2ccc(S(=O)(=O)N[C@@H](CC[S@@](C)=O)C(=O)O)cc2)cc1 MASSTRLTIIQSSFVSARTRLNYVSKTNHSGFACRSLSKPRNLSLSVYSMGSSSSSPKPDNVQEAEKNEFASLSENEWKKRLTPEQYYITRQKGTERAFTGEYWNSKTPGVYNCVCCDTPLFDSSTKFDSGTGWPSYYQPIGNNVKTKLDLSIIFMPRQEVVCAVCNAHLGHVFDDGPRPTGKRYCLNSAALKLNALEKTRD fold5_WT_idx002008 test +l-malate N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 MPMLLPHPHQHFLKGLLRAPFRCYHFIFHSSTHLGSGIPCAQPFNSLGLHCTKWMLLSDGLKRKLCVQTTLKDHTEGLSDKEQRFVDKLYTGLIQGQRACLAEAITLVESTHSRKKELAQVLLQKVLLYHREQEQSNKGKPLAFRVGLSGPPGAGKSTFIEYFGKMLTERGHKLSVLAVDPSSCTSGGSLLGDKTRMTELSRDMNACIRPSPTRGTLGGVTRTTNEAILLCEGAGYDIILIETVGVGQSEFAVADMVDMFVLLLPPAGGDELQGIKRGIIEMADLVAVTKSDGDLIVPARRIQAEYVSALKLLRKRSQVWKPKVIRISARSGEGISEMWDKMKDFQDLMLASGELTAKRRKQQKVWMWNLIQESVLEHFRTHPTVREQIPLLEQKVLIGALSPGLAADFLLKAFKSRD fold5_MD_idx002008 test +l-malate N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 MPMLLPHPHQHFLKGLLRAPFRCYHFIFHSSTHLGSGIPCAQPFNSLGLHCTKWMLLSDGLKRKLCVQTTLKDHTEGLSDKEQRFVDKLYTGLIQGQRACLAEAITLVESTHSRKKELAQVLLQKVLLYHREQEQSNKGKPLAFRVGLSGPPGAGKSTFIEYFGKMLTERGHKLSVLAVDPSSCTSGGSLLGDKTRMTELSRDMNAYIRPSPTRGTLGGVTRTTNEAILLCEGAGYDIILIETVGVGQSEFAVADMVDMFVLLLPPAGGDELQGIERGIIEMADLVAVTKSDGDLIVPARRIQAEYVSALKLLRKRSQVWKPKVIRISARSGEGISEMWDKMKDFQDLMLASGELTAKRRKQQKVWMWNLIQESVLEHFRTHPTVREQIPLLEQKVLIGALSPGLAADFLLKAFKSRD fold5_MD_idx002010 test +l-malate CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccc(Cl)cc1 MYEAIGHRVEDGVAEITIKLPRHRNALSVKAMQEVTDALNRAEEDDSVGAVMITGAEDAFCAGFDLREIPLDKGVAGVRDHFRIGALWWHQMIHKIIRVKRPVLAAINGVAAGGGLGISLASDMAICADSAKFVCAWHTIGIGNDTATSYSLARIVGMRRAMELMLTNRTLYPEEAKDWGLVSRVYPKDDFREVAWKVARELAAAPTHLQVMAKERFHAGWMQPVEECTEFEIQNVIASVTHPHFMPCLTEFLDGHRADRPQVELPAGV fold5_MD_idx002014 test +l-malate N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MSGGSARSLGKGSAPPGPVPEGLIRVYSMRFCPFAQRTLLVLNAKGIRHQVININLKNKPEWFFQKNPSGLVPVLENSQGQLIYESAITCEYLDEAYPGKKLLPDDPYEKACQKMVFELSSKVPPLLIRFIRRENEADCSGLKEELRKEFSKLEEVLTKKKTTYFGGSSLSMIDYLIWPWFERLEALELNECIDHTPKLKLWMAAMMKDPAVSALHIEPRDLRAFNDLYLQNSPEACDYGL fold5_WT_idx002015 test +l-malate N[C@@H](CCS)C(=O)O MSQNNPLRALLDKQDILLLDGAMATELEARGCNLADSLWSAKVLVENPELIREVHLDYYRAGAQCAITASYQATPAGFAARGLDEAQSKALIGKSVELARKAREAYLAENPQAGTLLVAGSVGPYGAYLADGSEYRGDYHCSVEAFQAFHRPRVEALLDAGADLLACETLPNFSEIEALAELLTAYPRARAWFSFTLRDSEHLSDGTPLRDVVALLAGYPQVVALGINCIALENTTAALQHLHGLTVLPLVVYPNSGEHYDAVSKTWHHHGEHCAQLADYLPQWQAAGARLIGGCCRTTPADIAALKARS fold5_WT_idx002025 test +l-malate O=C([O-])C(=O)[O-] MKKQNDIPQPIRGDKGATVKIPRNIERDRQNPDMLVPPETDHGTVSNMKFSFSDTHNRLEKGGYAREVTVRELPISENLASVNMRLKPGAIRELHWHKEAEWAYMIYGSARVTIVDEKGRSFIDDVGEGDLWYFPSGLPHSIQALEEGAEFLLVFDDGSFSDNSTFQLTDWLAHTPKEVIAANFGVTKEEISNLPGKEKYIFENQLPGSLKDDIVEGPNGEVPYPFTYRLLEQEPIESEGGKVYIADSTNFKVSKTIASALVTVEPGAMRELHWHPNTHEWQYYISGKARMTVFASDGHARTFNYQAGDVGYVPFAMGHYVENIGDEPLVFLEIFKDDHYADVSLNQWLAMLPETFVQAHLDLGKDFTDVLSKEKHPVVKKKCSK fold5_MD_idx002036 test +pyruvate O=C(O)c1cc(O)nc(=O)n1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O MSKATYKERAATHPSPVAAKLFNIMHEKQTNLCASLDVRTTKELLELVEALGPKICLLKTHVDILTDFSMEGTVKPLKALSAKYNFLLFEDRKFADIGNTVKLQYSAGVYRIAEWADITNAHGVVGPGIVSGLKQAAEEVTKEPRGLLMLAELSCKGSLATGEYTKGTVDIAKSDKDFVIGFIAQRDMGGRDEGYDWLIMTPGVGLDDKGDALGAQYRTVDDVVSTGSDIIIVGRGLFAKGRDAKVEGERYRKAGWEAYLRRCGQQN fold5_MD_idx002045 test +nadph C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MSSSAASPLFAPGEDCGPAWRAAPAAYDTSDTHLQILGKPVMERWETPYMHSLAAAAASRGGRVLEVGFGMAIAASRVQQAPIKEHWIIECNDGVFQRLQNWALKQPHKVVPLKGLWEEEAPTLPDGHFDGILYDTYPLSEETWHTHQFNFIKTHAFRLLKPGGILTYCNLTSWGELMKSKYTDITAMFEETQVPALLEAGFQRENICTEVMALVPPADCRYYAFPQMITPLVTKH fold5_WT_idx002051 test +d-arabinose 5-phosphate Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O MSSSAASPLFAPGEDCGPAWRAAPAAYDTSDTHLQILGKPVMERWETPYMHSLAAAAASRGGRVLEVGFGMAIAASRVQQAPIKEHWIIECNDGVFQRLQNWALKQPHKVVPLKGLWEEEAPTLPDGHFDGILYDTYPLSEETWHTHQFNFIKTHAFRLLKPGGILTYCNLTSWGELMKSKYTDITAMFEETQVPALLEAGFQRENICTEVMALVPPADCRYYAFPQMITPLVTKH fold5_WT_idx002052 test +nadph C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MAWPGPLLLKDRKGRAYLVFPKEGGVFHHHKGSVPHEALLEAGPGGVVRTHLGEELSVHRPTLEEYLLHMKRSATPTYPKDASAMVTLLDLAPGMRVLEAGTGSGGLTLFLARAVGEKGLVESYEARPHHLAQAERNVRAFWQVENVRFHLGKLEEAELEEAAYDGVALDLMEPWKVLEKAALALKPDRFLVAYLPNITQVLELVRAAEAHPFRLERVLEVGWREWEVRLPVAHPRFQQVGHTAFLVALRRWKAS fold5_WT_idx002057 test +d-ribulose 5-phosphate Cl.[O-]c1cc(-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O MSSSSHRGILKTEALTKYLLETSAYPREHEQLKGLREATVEKHKYWSLMNVPVDEGLFISMLLKIMNAKKTIELGVFTGYSLLATALALPQDGKIIAVDPDKEAYQTGVPFIKKAGVEHKINFIQSDAMSVLNDLIADGKEEGTLDFAMVDADKENYLNYHELLLKLVRVGGIIAYDNTLWFGSVARSEEEEMMDFERAGRVHLMKLNKFLASDPRVELSHLSIGDGVALCRRLY fold5_WT_idx002061 test +isocitrate C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MSSSSHRGILKTEALTKYLLETSAYPREHEQLKGLREATVEKHKYWSLMNVPVDEGLFISMLLKIMNAKKTIELGVFTGYSLLATALALPQDGKIIAVDPDKEAYQTGVPFIKKAGVEHKINFIQSDAMSVLNDLIADGKEEGTLDFAMVDADKENYLNYHELLLKLVRVGGIIAYDNTLWFGSVARSEEEEMMDFERAGRVHLMKLNKFLASDPRVELSHLSIGDGVALCRRLY fold5_WT_idx002065 test +isocitrate CCCCC(=O)C(=O)[O-] MASVHGTTYELLRRQGIDTVFGNPGSNELPFLKDFPEDFRYILALQEACVVGIADGYAQASRKPAFINLHSAAGTGNAMGALSNAWNSHSPLIVTAGQQTRAMIGVEALLTNVDAANLPRPLVKWSYEPASAAEVPHAMSRAIHMASMAPQGPVYLSVPYDDWDKDADPQSHHLFDRHVSSSVRLNDQDLDILVKALNSASNPAIVLGPDVDAANANADCVMLAERLKAPVWVAPSAPRCPFPTRHPCFRGLMPAGIAAISQLLEGHDVVLVIGAPVFRYHQYDPGQYLKPGTRLISVTCDPLEAARAPMGDAIVADIGAMASALANLVEESSRQLPTAAPEPAKVDQDAGRLHPETVFDTLNDMAPENAIYLNESTSTTAQMWQRLNMRNPGSYYFCAAGGLGFALPAAIGVQLAEPERQVIAVIGDGSANYSISALWTAAQYNIPTIFVIMNNGTYGILRWFAGVLEAENVPGLDVPGIDFRALAKGYGVQALKADNLEQLKGSLQEALSAKGPVLIEVSTVSPVK fold5_MD_idx002071 test +isocitrate CCCCCCCc1cc(=O)c2ccccc2n1O MTENLQDMFESSYRGEAPEQLAARPPWSIGQPQPEILKLIEQGKVHGDVLDAGCGEAATALYLAERGHTAVGLDAAPTAIQLAKGYAAERGLTNVTFDVADISNFTGYDGRFGTIIDSTLFHSMPVELREGYQQSIVRAAAPGANYIVLVFDKAAFPPDIDGPHPVSEPELREIVSKYWTVDDISPARLYANGDGFQDGGAQRFAEFREESNGWVSMAGWLLQAHRD fold5_WT_idx002075 test +isocitrate C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MGSATNTPQINSDEEENFLFAMQLASASVLPMVLKSAIELDLLELIKKSGAGAFVSPVDLAAQLPTTNPDAHVMLDRILRLLTSYAILECRLKTLPDGGVERLYGLAPVCKFLTKNEDGVSMAPLTLMNQDKVLMESWYHLSDAVVDGGIPFNKAYGMTAFEYHGTDPRFNKVFNQGMSNHSTITMKKILETYTGFDGLKTVVDVGGGTGATLNMIVSKYPSIKGINFDLPHVIEDAPSYPGVEHVGGDMFVSVPKGDAIFMKWICHDWSDEHCVKFLKNCYDALPQNGKVILAECVLPEAPDTGLATKNVVHIDVIMLAHNPGGKERTEKEFQGLAKAAGFKQFNKACCAYNTWIMELLK fold5_WT_idx002096 test +isocitrate C[C@](O)(C(=O)[O-])[C@H](CC(=O)[O-])C(=O)[O-] MSLHSPGQAFRAALAKENPLQIVGAINANHALLAQRAGYQAIYLSGGGVAAGSLGLPDLGISTLDDVLTDIRRITDVCPLPLLVDADIGFGSSAFNVARTVKSIAKAGAAALHIEDQVGAARCGHRPNKAIVSKEEMVDRIRAAVDARTDPNFVIMARTDALAVEGLEAALDRAQAYVDAGADMLFPEAITELSMYRRFADVAQVPILANITEFGATPLFTTDELRSAHVAMALYPLSAFRAMNRAAEKVYTVLRQEGTQKNVIDIMQTRNELYESINYYQFEEKLDALYRNKKS fold5_MD_idx002100 test +nad+ N=c1nc([O-])c2c([nH]1)NC[C@H](CNc1ccc(C(=O)N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC(=O)[O-])C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)cc1)N2 MQACCGGNSMASLQQPGRVQGSVFPPIMPPVTKFSQQLKFNISKPFRSSFLKRNLVSEMRASSVSLPNVEISSKEIPFEDYGLGEVDPEVRTIITKEKDRQFRSLELIASENFTSRAVMEAVGSCLTNKYSEGLPGKRYYGGNEYIDQLETLCQNRALAAFRLDSTKWGVNVQPLSGSPANFAVYTAILSPHDRIMGLDLPHGGHLSHGFMTAKRRVSGTSIYFESMPYRLDESTGIVDYDMLEKTATLFRPKLIIAGASAYSRDFDYPRMRKIADSVGAFLMMDMAHISGLVAASVVADPFEYCDIVTTTTHKSLRGPRGGMIFFRKDPINGVDLESAVNNAVFPGLQGGPHNHTIGGLAVCLKHAQSPEFKAYQKRVVSNCRALANRLVELGFKLVSGGSDNHLVLVDLRPMGMDGARVEKILDMASITLNKNSVPGDKSALVPGGIRIGSPAMTTRGLSEKDFVVVADFIKEGVEITMEAKKAAPGSKLQDFNKFVTSPEFPLKERVKSLKERVETFTSRFPIPGV fold5_WT_idx002113 test +nad+ N[C@@H](CCl)C(=O)O MAKRIVEPFRIKMVEKIRVPSREEREAALKEAGYNPFLLPSSAVYIDLLTDSGTNAMSDHQWAAMITGDEAFAGSRNYYDLKDKAKELFNYDYIIPAHQGRGAENILFPVLLKYKQKEGKAKNPVFISNFHFDTTAAHVELNGCKAINIVTEKAFDSETYDDWKGDFDIKKLKENIAQHGADNIVAIVSTVTCNSAGGQPVSMSNLKEVYEIAKQHGIFVVMDSARFCENAYFIKARDPKYKNATIKEVIFDMYKYADALTMSAKKDPLLNIGGLVAIRDNEEIFTLARQRCVPMEGFVTYGGLAGRDMAAMVQGLEEGTEEEYLHYRIGQVKYLGDRLREAGIPIQYPTGGHAVFVDCKKLVPQIPGDQFPAQAVINALYLESGVRAVEIGSFLLGRDPATGEQKHADMEFMRLTIARRVYTNDHMDYIADALIGLKEKFATLKGLEFEYEPPVLRHFTARLKPIE fold5_MD_idx002115 test +nad+ CSC[C@H](N)C(=O)O MAKRIVEPFRIKMVEKIRVPSREEREAALKEAGYNPFLLPSSAVYIDLLTDSGTNAMSDHQWAAMITGDEAFAGSRNYYDLKDKAKELFNYDYIIPAHQGRGAENILFPVLLKYKQKEGKAKNPVFISNFHFDTTAAHVELNGCKAINIVTEKAFDSETYDDWKGDFDIKKLKENIAQHGADNIVAIVSTVTCNSAGGQPVSMSNLKEVYEIAKQHGIFVVMDSARFCENAYFIKARDPKYKNATIKEVIFDMYKYADALTMSAKKDPLLNIGGLVAIRDNEEIFTLARQRCVPMEGFVTYGGLAGRDMAAMVQGLEEGTEEEYLHYRIGQVKYLGDRLREAGIPIQYPTGGHAVFVDCKKLVPQIPGDQFPAQAVINALYLESGVRAVEIGSFLLGRDPATGEQKHADMEFMRLTIARRVYTNDHMDYIADALIGLKEKFATLKGLEFEYEPPVLRHFTARLKPIE fold5_MD_idx002116 test +mn2+ O=C(O)CCC(=O)C1=CC=C[C@@H](O)[C@@H]1C(=O)O MRTVKVFEEAWPLHTPFVLARGSRSEARVVVVELEEEGIKGTGECTPYPRYGESDASVMAQIMSVVPQLEKGLTREELQKILPAGAARNALDCALWDLAARRQQQSLADLIGITLPETVITAQTVVIGTPDQMANSASTLWQAGAKLLKVKLDNHLISERMVAIRTAVPDATLIVDANESWRAEGLAARCQLLADLGVAMLEQPLPAQDDAALENFIHPLPICADESCHTRSNLKALKGRYEMVNIKLDKTGGLTEALALATEARAQGFSLMLGCMLCTSRAISAALPLVPQVSFAGLDGPTWLAVDVEPALQFTTGELHL fold5_MD_idx002124 test +mn2+ N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2 MEPVSSWGNTSLVSVDPEIHDLIEKEKRRQCRGIELIASENFTSFAVIEALGSALTNKYSEGIPGNRYYGGNEFIDEIENLCRSRALEAFHCDPAAWGVNVQPYSGSPANFAAYTALLQPHDRIMGLDLPSGGHLTHGYYTSGGKKISATSIYFESLPYKVNFTTGYIDYDKLEEKALDFRPKLLICGGSAYPRDWDYARFRAIADKVGALLLCDMAHISGLVAAQEAANPFEYCDVVTTTTHKSLRGPRAGMIFYRKGPKPPKKGQPEGAVYDFEDKINFAVFPALQGGPHNHQIGALAVALKQANTPGFKVYAKQVKANAVALGNYLMSKGYQIVTNGTENHLVLWDLRPLGLTGNKVEKLCDLCSITLNKNAVFGDSSALAPGGVRIGAPAMTSRGLVEKDFEQIGEFLSRAVTLTLDIQKTYGKLLKDFNKGLVNNKDLDQLKADVEKFSASYEMPGFLMSEMKYKD fold5_WT_idx002125 test +mn2+ N=c1nc(O)c2c([nH]1)NCC(CN(C=O)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2 MNIVVLISGNGSNLQAIIDACKTNKIKGTVRAVFSNKADAFGLERARQAGIATHTLIASAFDSREAYDRELIHEIDMYAPDVVVLAGFMRILSPAFVSHYAGRLLNIHPSLLPKYPGLHTHRQALENGDEEHGTSVHFVTDELDGGPVILQAKVPVFAGDSEDDITARVQTQEHAIYPLVISWFADGRLKMHENAAWLDGQRLPPQGYAADE fold5_WT_idx002127 test +mn2+ NCCC[C@H](N)C(=O)O MNSVFQGRSLLAEKDFSRAELEYLVDFSIHLKELKKKGIPHHYLEGKNIALLFEKTSTRTRSAFTTAAIDLGAHPEYLGANDIQLGKKESVEDTAIVLGSMFDGIEFRGFSQEVVEDLAKYSGVPVWNGLTDQWHPTQMIADFMTVKENFGRLEGITLVYVGDGRNNMANSLLVTGAILGVNVRICAPKELFPSDEVVNYAKEFAKESGAELMITDDVAKGVKGANVLYTDVWVSMGEEDKFEERVNLLKPYQINMAMLEKTENMDGDLIVLHCLPAFHDTKTQYGEMVAEKFGITEMEITDEVFRSKYGRQFEEAENRMHSIKAIMAATLGNLFIPRV fold5_WT_idx002133 test +isocitrate O=P(O)(O)OC[C@@H](O)[C@@H](O)c1c[nH]c2ccccc12 MERYEPLFAQLKERKEGAFVPFVTLGDPGIEQSLKIIDTLIEAGADALELGIPFSDPLADGPTIQNATLRAFAAGVTPAQCFEMLALIRQKHPTIPIGLLMYANLVFNKGIDEFYAQCEKVGVDSVLVADVPVEESAPFRQAALRHNVAPIFICPPNADDDLLRQIASYGRGYTYLLSRAGVTGAENRAALPLNHLVAKLKEYNAAPPLQGFGISAPDQVKAAIDAGAAGAISGSAIVKIIEQHINEPEKMLAALKVFVQPMKAATRS fold5_MD_idx002143 test +isocitrate O=P(O)(O)OC[C@@H](O)[C@@H](O)c1c[nH]c2ccccc12 MERYESLFAQLKERKEGAFVPFVTLGDPGIEQSLKIIDTLIEAGADALELGIPFSDPLADGPTIQNATLRAFAAGVTPAQCFEMLALIRQKHPTIPIGLLVYANLVFNKGIDEFYAQCEKVGVDSVLVADVPVEESAPFRQAALRHNVAPIFICPPNADDDLLRQIASYGRGYTYLLSRAGVTGAENRAALPLNHLVAKLKEYNAAPPLQGFGISAPDQVKAAIDAGAAGAISGSAIVKIIEQHINEPEKMLAALKVFVQPMKAATRS fold5_MD_idx002146 test +isocitrate CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MLNNAMSVVILAAGKGTRMYSDLPKVLHTLAGKAMVQHVIDAANELGAAHVHLVYGHGGDLLKQALKDDNLNWVLQAEQLGTGHAMQQAAPFFADDEDILMLYGDVPLISVETLQRLRDAKPQGGIGLLTVKLDDPTGYGRITRENGKVTGIVEHKDATDEQRQIQEINTGILIANGADMKRWLAKLTNNNAQGEYYITDIIALAYQEGREIVAVHPQRLSEVEGVNNRLQLSRLERVYQSEQAEKLLLAGVMLRDPARFDLRGTLTHGRDVEIDTNVIIEGNVTLGHRVKIGTGCVIKNSVIGDDCEISPYTVVEDANLAAACTIGPFARLRPGAELLEGAHVGNFVEMKKARLGKGSKAGHLTYLGDAEIGDNVNIGAGTITCNYDGANKFKTIIGDDVFVGSDTQLVAPVTVGKGATIAAGTTVTRNVGENALAISRVPQTQKEGWRRPVKKK fold5_WT_idx002152 test +isocitrate c1ccc2[nH]ccc2c1 MERYESLFAQLKERKEGAFVPFVTLGDPGIEQSLKIIDTLIEAGADALELGIPFSDPLADGPTIRNATLRAFAAGVTPAQCFEMLALIRQKHPTIPIGLLMYANLVFNKGIDEFYAQCEKVGVDSVLVADVPVEESAPFRQAALRHNVAPIFICPPNADDDLLRQIASYGRGYTYLLSRAGVTGAENRAALPLNHLVAKLKEYNAAPPLQGFGISAPDQVKAAIDAGAAGAISGSAIVKIIEQHINEPEKMLAALKVFVQPMKAATRS fold5_MD_idx002155 test +isocitrate CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CCc1ccccc1 MESLKEMRKAQKSEGPAAILAIGTATPDNVYIQADYPDYYFKITKSEHMTELKDKFKTLCEKSMIRKRHMCFSQEFLKANPEVCKHMGKSLNARQDIAVVETPRIGKEAAVKAIKEWGHPKSSITHLIFCTSAGVDMPGADYQLTRMLGLNPSVKRMMIYQQGCYAGGTVLRLAKDLAENNKGSRVLVVCSELTAPTFRGPSPDAVDSLVGQALFADGAAALVVGADPDTSVERALYYIVSASQMLLPDSDGAIEGHIREEGLTVHLKKDVPALFSANIDTPLVEAFRPLGISDWNSIFWIAHPGGPAILDQIEVKLGLKEDKLRASKHVMSEYGNMSSSCVLFVLDEMRNKSLQDGKSTTGEGLDWGVLFGFGPGLTVETVVLRSVPVEA fold5_WT_idx002156 test +isocitrate N[C@@H](CO)C(=O)O MERYESLFAQLKERKEGAFVPFVTLGDPGIEQSLKIIDTLIEAGADALELGIPFSDPLADGPTIQNATLRAFAAGVTPAQCFEMLALIRQKHPTIPIGLLMHANLVFNKGIDEFYAQCEKVGVDSVLVADVPVEESAPFRQAALRHNVAPIFICPPNADDDLLRQIASYGRGYTYLLSRAGVTGAENRAALPLNHLVAKLKEYNAAPPLQGFGISAPDQVKAAIDAGAAGAISGSAIVKIIEQHINEPEKMLAALKVFVQPMKAATRS fold5_MD_idx002157 test +isocitrate O=C(O)C(=O)CC1(C(=O)O)C=CC(O)C=C1 MTSENPLLALREKISALDEKLLALLAERRELAVEVGKAKLLSHRPVRDIDRERDLLERLITLGKAHHLDAHYITRLFQLIIEDSVLTQQALLQQHLNKINPHSARIAFLGPKGSYSHLAARQYAARHFEQFIESGCAKFADIFNQVETGQADYAVVPIENTSSGAINDVYDLLQHTSLSIVGEMTLTIDHCLLVSGTTDLSTINTVYSHPQPFQQCSKFLNRYPHWKIEYTASTSAAMEKVAQAKSPHVAALGSEAGGTLYGLQVLERIEANQRQNFTRFVVLARKAINVSDQVPAKTTLLMATGQQAGALVEALLVLRNHNLIMTRLESRPIHGNPWEEMFYLDIQANLESAEMQKALKELGEITRSMKVLGCYPSENVVPVDPT fold5_MD_idx002168 test +isocitrate CCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MNHLRAEGPASVLAIGTANPENILLQDEFPDYYFRVTKSEHMTQLKEKFRKICDKSMIRKRNCFLNEEHLKQNPRLVEHEMQTLDARQDMLVVEVPKLGKDACAKAIKEWGQPKSKITHLIFTSASTTDMPGADYHCAKLLGLSPSVKRVMMYQLGCYGGGTVLRIAKDIAENNKGARVLAVCCDIMACLFRGPSESDLELLVGQAIFGDGAAAVIVGAEPDESVGERPIFELVSTGQTILPNSEGTIGGHIREAGLIFDLHKDVPMLISNNIEKCLIEAFTPIGISDWNSIFWITHPGGKAILDKVEEKLHLKSDKFVDSRHVLSEHGNMSSSTVLFVMDELRKRSLEEGKSTTGDGFEWGVLFGFGPGLTVERVVVRSVPIKY fold5_WT_idx002169 test +2-oxoglutarate N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSESTPEVSSSYPPPAHFAEHANARAELYREAEEDRLAFWAKQANRLSWTTPFTEVLDWSGAPFAKWFVGGELNVAYNCVDRHVEAGHGDRVAIHWEGEPVGDRRTLTYSDLLAEVSKAANALTDLGLVAGDRVAIYLPLIPEAVIAMLACARLGIMHSVVFGGFTAAALQARIVDAQAKLLITADGQFRRGKPSPLKAAADEALAAIPDCSVEHVLVVRRTGIEMAWSEGRDLWWHHVVGSASPAHTPEPFDSEHPLFLLYTSGTTGKPKGIMHTSGGYLTQCCYTMRTIFDVKPDSDVFWCTADIGWVTGHTYGVYGPLCNGVTEVLYEGTPDTPDRHRHFQIIEKYGVTIYYTAPTLIRMFMKWGREIPDSHDLSSLRLLGSVGEPINPEAWRWYRDVIGGGRTPLVDTWWQTETGSAMISPLPGIAAAKPGSAMTPLPGISAKIVDDHGDPLPPHTEGAQHVTGYLVLDQPWPSMLRGIWGDPARYWHSYWSKFSDKGYYFAGDGARIDPDGAIWVLGRIDDVMNVSGHRISTAEVESALVAHSGVAEAAVVGVTDETTTQAICAFVVLRANYAPHDRTAEELRTEVARVISPIARPRDVHVVPELPKTRSGKIMRRLLRDVAENRELGDTSTLLDPTVFDAIRAAK fold5_WT_idx002182 test +nadp+ N[C@@H](CO)C(=O)O MTLDVWQHIRQEAKELAENEPMLASFFHSTILKHQNLGGALSYLLANKLANPIMPAISLREIIEEAYQSNPSIIDCAACDIQAVRHRDPAVELWSTPLLYLKGFHAIQSYRITHYLWNQNRKSLALYLQNQISVAFDVDIHPAAKIGHGIMFDHATGIVVGETSVIENDVSILQGVTLGGTGKESGDRHPKVREGVMIGAGAKILGNIEVGKYAKIGANSVVLNPVPEYATAAGVPARIVSQDKAAKPAFDMNQYFIGIDDGMNLNI fold5_WT_idx002189 test +nadp+ CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MTLDVWQHIRQEAKELAENEPMLASFFHSTILKHQNLGGALSYLLANKLANPIMPAISLREIIEEAYQSNPSIIDCAACDIQAVRHRDPAVELWSTPLLYLKGFHAIQSYRITHYLWNQNRKSLALYLQNQISVAFDVDIHPAAKIGHGIMFDHATGIVVGETSVIENDVSILQGVTLGGTGKESGDRHPKVREGVMIGAGAKILGNIEVGKYAKIGANSVVLNPVPEYATAAGVPARIVSQDKAAKPAFDMNQYFIGIDDGMNLNI fold5_WT_idx002190 test +nadp+ [Mg+2] MATSTETISSLAQPFVHLENPINSPLVKETIRPRNDTTITPPPTQWSYLCHPRVKEVQDEVDGYFLENWKFPSFKAVRTFLDAKFSEVTCLYFPLALDDRIHFACRLLTVLFLIEDVLEHMSFADGEAYNNRLIPISRGDVLPDRTKPEEFILYDLWESMRAHDAELANEVLEPTFVFMRAQTDRARLSIHELGHYLEYREKDVGKALLSALMRFSMGLRLSADELQDMKALEANCAKQLSVVNDIYSYDKEEEASRTGHKEGAFLCSAVKVLAEESKLGIPATKRVLWSMTREWETVHDEIVAEKIASPDGCSEAAKAYMKGLEYQMSGNEQWSKTTRRYN fold5_MD_idx002191 test +nadp+ Cc1ncc(COP(=O)(O)O)c(C=O)c1O MDGPVAEHAKQEPFHVVTPLLESWALSQVAGMPVFLKCENVQPSGSFKIRGIGHFCQEMAKKGCRHLVCSSGGNAGIAAAYAARKLGIPATIVLPESTSLQVVQRLQGEGAEVQLTGKVWDEANLRAQELAKRDGWENVPPFDHPLIWKGHASLVQELKAVLRTPPGALVLAVGGGGLLAGVVAGLLEVGWQHVPIIAMETHGAHCFNAAITAGKLVTLPDITSVAKALGAKTVAARALECMQVCKIHSEVVEDTEAVSAVQQLLDDERMLVEPACGAALAAIYSGLLRRLQAEGCLPPSLTSVVVIVCGGNNINSRELQALKTHLGQV fold5_MD_idx002206 test +nadp+ CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MSTPSVHCLKPSPLHLPSGIPGSPGRQRRHTLPANEFRCLTPEDAAGVFEIEREAFISVSGNCPLNLDEVQHFLTLCPELSLGWFVEGRLVAFIIGSLWDEERLTQESLALHRPRGHSAHLHALAVHRSFRQQGKGSVLLWRYLHHVGAQPAVRRAVLMCEDALVPFYQRFGFHPAGPCAIVVGSLTFTEMHCSLRGHAALRRNSDR fold5_WT_idx002219 test +nadp+ N[C@@H](Cc1ccccc1)C(=O)O MENGNGATTNGHVNGNGMDFCMKTEDPLYWGIAAEAMTGSHLDEVKKMVAEYRKPVVKLGGETLTISQVAAISARDGSGVTVELSEAARAGVKASSDWVMDSMNKGTDSYGVTTGFGATSHRRTKQGGALQKELIRFLNAGIFGNGSDNTLPHSATRAAMLVRINTLLQGYSGIRFEILEAITKFLNQNITPCLPLRGTITASGDLVPLSYIAGLLTGRPNSKAVGPTGVILSPEEAFKLAGVEGGFFELQPKEGLALVNGTAVGSGMASMVLFEANILAVLAEVMSAIFAEVMQGKPEFTDHLTHKLKHHPGQIEAAAIMEHILDGSAYVKAAQKLHEMDPLQKPKQDRYALRTSPQWLGPQIEVIRSSTKMIEREINSVNDNPLIDVSRNKAIHGGNAQGTPIGVSMDNTRLAIAAIGKLMFAQFSELVNDFYNNGLPSNLSGGRNPSLDYGFKGAEIAMASYCSELQFLANPVTNHVQSAEQHNQDVNSLGLISSRKTSEAVEILKLMSTTFLVGLCQAIDLRHLEENLKSTVKNTVSSVAKRVLTMGVNGELHPSRFCEKDLLRVVDREYIFAYIDDPCSATYPLMQKLRQTLVEHALKNGDNERNLSTSIFQKIATFEDELKALLPKEVESARAALESGNPAIPNRIEECRSYPLYKFVRKELGTEYLTGEKVTSPGEEFEKVFIAMSKGEIIDPLLECLESWNGAPLPIC fold5_MD_idx002221 test +nadp+ N[C@@H](Cc1ccccc1)C(=O)O MLAMSPPKPAVELDRHIDLDQAHAVASGGARIVLAPPARDRCRASEARLGAVIREARHVYGLTTGFGPLANRLISGENVRTLQANLVHNLASGVGPVLDWTTARAMVLARLVSIAQGASGASEGTIARLIDLLNSELAPAVPSRGTVGASGDLTPLAHMVLCLQGRGDFLDRDGTRLDGAEGLRRGRLQPLDLSHRDALALVNGTSAMTGIALVNAHACRHLGNWAVALTALLAECLRGRTEAWAAALSDLRPHPGQKDAAARLRARVDGSARVVRHVIAERRLDAGDIGTEPEAGQDAYSLRCAPQVLGAGFDTLAWHDRVLTIELNAVTDNPVFPPDGSVPALHGGNFMGQHVALTSDALATAVTVLAGLAERQIARLTDERLNRGLPPFLHRGPAGLNSGFMGAQVTATALLAEMRATGPASIHSISTNAANQDVVSLGTIAARLCREKIDRWAEILAILALCLAQAAELRCGSGLDGVSPAGKKLVQALREQFPPLETDRPLGQEIAALATHLLQQSPV fold5_MD_idx002224 test +nadp+ N=C(NCCC[C@H](N)C(=O)O)N[C@@H](CC(=O)O)C(=O)O MASEGDKLWGGRFSGSTDPIMQMLSTSISTEQRLSEVDIQASIAYAKALEKAGILTKTELEKILSGLEKISEELSKGVIVVTQSDEDIQTANERRLKELIGDIAGKLHTGRSRNEQVVTDLKLFMKNSLSIISTHLLQLIKTLVERAAIEIDVILPGYTHLQKAQPIRWSQFLLSHAVALTRDSERLGEVKKRINVLPLGSGALAGNPLDIDREMLRSELEFASISLNSMDAISERDFVVEFLSVATLLLIHLSKMAEDLIIYSTSEFGFLTLSDAFSTGSSLMPQKKNPDSLELIRSKAGRVFGRLASILMVLKGLPSTYNKDLQEDKEAVIDVVDTLTAVLQVATGVISTLQISKENMEKALTPEMLATDLALYLVRKGMPFRQAHTASGKAVHLAETKGIAINNLTLEDLKSISPLFSSDVSQVFNFVNSVEQYTALGGTAKSSVTTQIEQLRELMKKQKEQA fold5_MD_idx002225 test +nadp+ CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MALLTAAARLFGAKNASCLVLAARHASASSTNLKDILADLIPKEQARIKTFRQQHGNTVVGQITVDMMYGGMRGMKGLVYETSVLDPDEGIRFRGYSIPECQKMLPKAKGGEEPLPEGLFWLLVTGQIPTEEQVSWLSKEWAKRAALPSHVVTMLDNFPTNLHPMSQLSAAITALNSESNFARAYAEGIHRTKYWELIYEDCMDLIAKLPCVAAKIYRNLYREGSSIGAIDSKLDWSHNFTNMLGYTDAQFTELMRLYLTIHSDHEGGNVSAHTSHLVGSALSDPYLSFAAAMNGLAGPLHGLANQEVLVWLTQLQKEVGKDVSDEKLRDYIWNTLNSGRVVPGYGHAVLRKTDPRYTCQREFALKHLPHDPMFKLVAQLYKIVPNVLLEQGKAKNPWPNVDAHSGVLLQYYGMTEMNYYTVLFGVSRALGVLAQLIWSRALGFPLERPKSMSTDGLIKLVDSK fold5_WT_idx002228 test +nadp+ O=C(O)CC(=O)C(=O)O MVQRLLPGAHICRRSFNSSAIIKSSALTLKEALENVIPKKRDAVKKLKACYGSTFVGPITISSVLGGMRGNQSMFWQGTSLDPEHGIKFQGLTIEECQNRLPNTGIDGDNFLPESMLWLLMTGGVPTFQQAASFRKELAIRGRKLPHYTEKVLSSLPKDMHPMTQLAIGLASMNKGSLFATNYQKGLIGKMEFWKDTLEDSLNLIASLPLLTGRIYSNITNEGHPLGQYSEEVDWCTNICSLLGMTNGTNSSNTCNLTSQQSLDFINLMRLYTGIHVDHEGGNVSAHTTHLVGSALSDPYLSYSSGIMGLAGPLHGLAAQEVVRFLIEMNSNISSIAREQEIKDYLWKILNSNRVIPGYGHAVLRKPDPRFTAMLEFAQKRPIEFENDKNVLLMQKLAEIAPKVLLEHGKSKNPFPNVDSASGILFYHYGIRELLFFTVIFGCSRAMGPLTQLVWDRILGLPIERPKSLNLEGLEALTKASNVNKL fold5_WT_idx002230 test +isocitrate O=C(O)CC(=O)C(=O)O MTAAKPNPYAAKPGDYLSNVNNFQLIDSTLREGEQFANAFFDTEKKIEIARALDDFGVDYIELTSPVASEQSRKDCEAICKLGLKAKILTHIRCHMDDAKVAVETGVDGVDVVIGTSKFLRQYSHGKDMNYIAKSAVEVIEFVKSKGIEIRFSSEDSFRSDLVDLLNIYKTVDKIGVNRVGIADTVGCANPRQVYELIRTLKSVVSCDIECHFHNDTGCAIANAYTALEGGARLIDVSVLGIGERNGITPLGGLMARMIVAAPDYVKSKYKLHKIRDIENLVADAVEVNIPFNNPITGFCAFTHKAGIHAKAILANPSTYEILDPHDFGMKRYIHFANRLTGWNAIKARVDQLNLNLTDDQIKEVTAKIKKLGDVRSLNIDDVDSIIKNFHAEVSTPQVLSAKKNKKNDSDVPELATIPAAKRTKPSA fold5_WT_idx002235 test +isocitrate O=C(O)C[C@H](Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)C(=O)O MIERYSRPEMSAIWTDENRFQAWLEVEILACEAWAELGVIPKEDVKVMRENASFDINRILEIEKDTRQDVVAFTRAVSESLGEERKWVHYGLTSTDVVDTALSYLLKQANDILLKDLERFVDIIKEKAKEHKYTVMMGRTLGVHAEPTTFGLKLALWHEEMKRNLERFKQAKAGIEVGKISGAVGTYANIDPFVEQYVCEKLGLKAAPISTQTLQRDRHADYMATLALIATSIEKFAVEIRGLQKSETREVEEFFAKGQKGSSAMPHKRNPIGSENMTGMARVIRGYMMTAYENVPLWHERDISHSSAERIILPDATIALNYMLNRFSNIVKNLTVFPENMKRNMDRTLGLIYSQRVLLALIDTGLTREEAYDTVQPKAMEAWEKQVPFRELVEAEEKITSRLSPEKIADCFDYNYHLKNVDLIFERLGLA fold5_MD_idx002238 test +isocitrate O=C(O)CC(=O)C(=O)O MTEPTIHKGLAGVTADVTAISKVNSDTNSLLYRGYPVQELAAKCSFEQVAYLLWNSELPNDSELKAFVNFERSHRKLDENVKGAIDLLSTACHPMDVARTAVSVLGANHARAQDSSPEANLEKAMSLLATFPSVVAYDQRRRRGEELIEPREDLDYSANFLWMTFGEEAAPEVVEAFNVSMILYAEHSFNASTFTARVITSTLADLHSAVTGAIGALKGPLHGGANEAVMHTFEEIGIRKDESLDEAATRSKAWMVDALAQKKKVMGFGHRVYKNGDSRVPTMKSALDAMIKHYDRPEMLGLYNGLEAAMEEAKQIKPNLDYPAGPTYNLMGFDTEMFTPLFIAARITGWTAHIMEQVADNALIRPLSEYNGPEQRQVP fold5_WT_idx002241 test +isocitrate O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO MSQPIFNDKQFQEALSRQWQRYGLNSAAEMTPRQWWLAVSEALAEMLRAQPFAKPVANQRHVNYISMEFLIGRLTGNNLLNLGWYQDVQDSLKAYDINLTDLLEEEIDPALGNGGLGRLAACFLDSMATVGQSATGYGLNYQYGLFRQSFVDGKQVEAPDDWHRSNYPWFRHNEALDVQVGIGGKVTKDGRWEPEFTITGQAWDLPVVGYRNGVAQPLRLWQATHAHPFDLTKFNDGDFLRAEQQGINAEKLTKVLYPNDNHTAGKKLRLMQQYFQCACSVADILRRHHLAGRKLHELADYEVIQLNDTHPTIAIPELLRVLIDEHQMSWDDAWAITSKTFAYTNHTLMPEALERWDVKLVKGLLPRHMQIINEINTRFKTLVEKTWPGDEKVWAKLAVVHDKQVHMANLCVVGGFAVNGVAALHSDLVVKDLFPEYHQLWPNKFHNVTNGITPRRWIKQCNPALAALLDKSLQKEWANDLDQLINLEKFADDAKFRQQYREIKQANKVRLAEFVKVRTGIEINPQAIFDIQIKRLHEYKRQHLNLLHILALYKEIRENPQADRVPRVFLFGAKAAPGYYLAKNIIFAINKVADVINNDPLVGDKLKVVFLPDYCVSAAEKLIPAADISEQISTAGKEASGTGNMKLALNGALTVGTLDGANVEIAEKVGEENIFIFGHTVEQVKAILAKGYDPVKWRKKDKVLDAVLKELESGKYSDGDKHAFDQMLHSIGKQGGDPYLVMADFAAYVEAQKQVDVLYRDQEAWTRAAILNTARCGMFSSDRSIRDYQARIWQAKR fold5_WT_idx002242 test +isocitrate C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MRMLSRNATFNSHGQDSSYFLGWQEYEKNPYHEVHNTNGIIQMGLAENQLCFDLLESWLAKNPEAAAFKKNGESIFAELALFQDYHGLPAFKKAMVDFMAEIRGNKVTFDPNHLVLTAGATSANETFIFCLADPGEAVLIPTPYYPGFDRDLKWRTGVEIVPIHCTSSNGFQITETALEEAYQEAEKRNLRVKGVLVTNPSNPLGTTMTRNELYLLLSFVEDKGIHLISDEIFSGTAFSSPSFISVMEVLKDRNCDENSEVWQRVHVVYSLSKDLGLPGFRVGAIYSNDDMVVAAATKMSSFGLVSSQTQHLLSAMLSDKKLTKNYIAENHKRLKQRQKKLVSGLQKSGISCLNGNAGLFCWVDMRHLLRSNTFEAEMELWKKIVYEVHLNISPGSSCHCTEPGWFRVCFANLPERTLDLAMQRLKAFVGEYYNVPEVNGGSQSSHLSHSRRQSLTKWVSRLSFDDRGPIPGR fold5_MD_idx002245 test +adenosine 2',5'-bisphosphate COc1cc(/C=C/CO)ccc1O MHITKPHAAMFSSPGMGHVIPVIELGKRLSANNGFHVTVFVLETDAASAQSKFLNSTGVDIVKLPSPDIYGLVDPDDHVVTKIGVIMRAAVPALRSKIAAMHQKPTALIVDLFGTDALCLAKEFNMLSYVFIPTNARFLGVSIYYPNLDKDIKEEHTVQRNPLAIPGCEPVRFEDTLDAYLVPDEPVYRDFVRHGLAYPKADGILVNTWEEMEPKSLKSLLNPKLLGRVARVPVYPIGPLCRPIQSSETDHPVLDWLNEQPNESVLYISFGSGGCLSAKQLTELAWGLEQSQQRFVWVVRPPVDGSCCSEYVSANGGGTEDNTPEYLPEGFVSRTSDRGFVVPSWAPQAEILSHRAVGGFLTHCGWSSTLESVVGGVPMIAWPLFAEQNMNAALLSDELGIAVRLDDPKEDISRWKIEALVRKVMTEKEGEAMRRKVKKLRDSAEMSLSIDGGGLAHESLCRVTKECQRFLERVVDLSRGA fold5_WT_idx002247 test +l-malate O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MHITKPHAAMFSSPGMGHVIPVIELGKRLSANNGFHVTVFVLETDAASAQSKFLNSTGVDIVKLPSPDIYGLVDPDDHVVTKIGVIMRAAVPALRSKIAAMHQKPTALIVDLFGTDALCLAKEFNMLSYVFIPTNARFLGVSIYYPNLDKDIKEEHTVQRNPLAIPGCEPVRFEDTLDAYLVPDEPVYRDFVRHGLAYPKADGILVNTWEEMEPKSLKSLLNPKLLGRVARVPVYPIGPLCRPIQSSETDHPVLDWLNEQPNESVLYISFGSGGCLSAKQLTELAWGLEQSQQRFVWVVRPPVDGSCCSEYVSANGGGTEDNTPEYLPEGFVSRTSDRGFVVPSWAPQAEILSHRAVGGFLTHCGWSSTLESVVGGVPMIAWPLFAEQNMNAALLSDELGIAVRLDDPKEDISRWKIEALVRKVMTEKEGEAMRRKVKKLRDSAEMSLSIDGGGLAHESLCRVTKECQRFLERVVDLSRGA fold5_WT_idx002248 test +nad+ N[C@@H](CC(=O)O)C(=O)O MKTIGILGGMGPLATAELFRRIVIKTPAKRDQEHPKVIIFNNPQIPDRTAYILGKGEDPRPQLIWTAKRLEECGADFIIMPCNTAHAFVEDIRKAIKIPIISMIEETAKKVKELGFKKAGLLATTGTIVSGVYEKEFSKYGVEIMTPTEDEQKDVMRGIYEGVAAGNLKLGRELLLKTAKILEERGAECIIAGCTEVSVVLKQDDLKVPLIDPMDVIAEVAVKVALEK fold5_MD_idx002249 test +mg2+ N[C@@H](CC(=O)O)C(=O)O MKTIGILGGMGPLATAELFRRIVIKTPAKRDQEHPKVIIFNNPQIPDRTAYILGKGEDPRPQLIWTAKRLEECGADFIIMPCGTAHAFVEDIRKAIKIPIISMIEETAKKVKELGFKKAGLLATTGTIVSGVYEKEFSKYGVEIMTPTEDEQKDVMRGIYEGVKAGNLKLGRELLLKTAKILEERGAECIIAGCTEVSVVLKQDDLKVPLIDPMDVIAEVAVKVALEK fold5_MD_idx002250 test +d-apiose N[C@@H](CC(=O)O)C(=O)O MKTIGILGGMGPLATAELFRRIVIKTPAKRDQEHPKVIIFNNPQIPDRTAYILGKGEDPRPQLIWTAKRLEECGADFIIMPCNTAHAFVEDIRKAIKIPIISMIEETAKKVKELGFKKAGLLATTGAIVSGVYEKEFSKYGVEIMTPTEDEQKDVMRGIYEGVKAGNLKLGRELLLKTAKILEERGAECIIAGCTEVSVVLKQDDLKVPLIDPMDVIAEVAVKVALEK fold5_MD_idx002252 test +nadp+ N[C@H](CC(=O)O)C(=O)O MKTIGILGGMGPLATAELFRRIVIKTPAKRDQEHPKVIIFNNPQIPDRTAYILGKGEDPRPQLIWTAKRLEECGADFIIMPCNTAHAFVEDIRKAIKIPIISMIEETAKKVKELGFKKAGLLATTGTIVSGVYEKEFSKYGVEIMTPTEDEQKDVMRGIYEGVAAGNLKLGRELLLKTAKILEERGAECIIAGCTEVSVVLKQDDLKVPLIDPMDVIAEVAVKVALEK fold5_MD_idx002256 test +nadp+ N[C@H](CC(=O)O)C(=O)O MKTIGILGGMGPLATAELFRRIVIKTPAKRDQEHPKVIIFNNPQIPDRTAYILGKGEDPRPQLIWTAKRLEECGADFIIMPCNTAHAFVEDIRKAIKIPIISMIEETAKKVKELGFKKAGLLATTGAIVSGVYEKEFSKYGVEIMTPTEDEQKDVMRGIYEGVKAGNLKLGRELLLKTAKILEERGAECIIAGCTEVSVVLKQDDLKVPLIDPMDVIAEVAVKVALEK fold5_MD_idx002259 test +6-phospho-d-gluconate N[C@H](CCC(=O)O)C(=O)O MKIGIFSSGVGGLTVLKAIRNRYRKVDIVYLGDTARVPYGIRSKDTIIRYSLECAGFLKDKGVDIIVVACNTASAYALERLKKEINVPVFGVIEPGVKEALKKSRNKKIGVIGTPATVKSGAYQRKLEEGGADVFAKACPLFVPLAEEGLLEGEITRKVVEHYLKEFKGKIDTLILGCTHYPLLKKEIKKFLGDVEVVDSSEALSLSLHNFIKDDGSSSLELFFTDLSPNLQFLIKLILGRDYPVKLAEGVFTH fold5_MD_idx002260 test +nadp+ COc1ccc2c(c1)OC(O)C(=O)N2O MASSRTGAGAGGRVVVFPFPFQGHFNPVMRLARALHARGLAITVFHSGALDPADYPADYRFVPVTVEADPKLLASEDIAAIVTTLNASCDAPFRARLSALLAAEGRDSVRCVFTDVSWNAVLTASSDLGVPALGMMTASAASLRDYMAYRTLIDKGYLPVKEERKEDPVPELPPYLVKDLLRVDTSDLEEFAELLARTVTAARRASGLIFNTFPLIETDTLAEIHKALSVPVFAVAPLNKLVPTATASLHGVVQADRGCLQWLDTQQPGSVLYVSFGSMAAMDPHEFVELAWGLADSKRPFVWVVRPNLIRGFESGALPDGVEDEVRGRGIVVAWAPQEEVLAHPAVGGFLTHNGWNSTVEAISEGVPMVCCPRHGDQFGNMRYVCDVWKVGTELVGEQLERGQVKAAIDRLFGTKEGEEIKERMKEFKIAAAKGIGIGVDVDETASPRTDLTDLVDLIKSF fold5_WT_idx002266 test +6-phospho-d-gluconate O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MSNYHVAVLAFPFATHAGLLLGLVQRLANALPNVTFTFFNTSKSNSSLFTTPHDNNIKPFNISDGVPEGYVVGKGGIEALIGLFFKSAKENIQNAMAAAVEESGKKITCVMADAFMWFSGEIAEELSVGWIPLWTSAAGSLSVHVYTDLIRENVEAQGIAGREDEILTFIPGFAELRLGSLPSGVVSGDLESPFSVMLHKMGKTIGKATALPVNSFEELDPPIVEDLKSKFNNFLNVGPFNLTTPPPSANITDEYGCIAWLDKQEPGSVAYIGFGTVATPPPNELKAMAEALEESKTPFLWSLKDLFKSFFPEGFLERTSEYGKIVSWAPQVQVLSHGSVGVFINHCGWNSVLESIAAGVPVICRPFFGDHQLNAWMVEKVWKIGVKIEGGVFTKDGTMLALDLVLSKDKRNTELKQQIGMYKELALNAVGPSGSSAENFKKLVDIITSCN fold5_WT_idx002278 test +d-glucose O=C(CO)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MENRELTYITNSIAEAQRVMAAMLADERLLATVRKVADACIASIAQGGKVLLAGNGGSAAAAQHIAGEFVSRFAFDRPGLPAVALTTDTSILTAIGNDYGYEKLFSRQVQALGNEGDVLIGYSTSGKSPNILAAFREAKAKGMTCVGFTGNRGGEMRELCDLLLEVPSADTPKIQEGHLVLGHIVCGLVEHSIFGKQ fold5_MD_idx002291 test +nadp+ O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO MTRKMPTLVRPTHNGERYEITNPTAMPKAAGFLWNQKMMIQITCRGFATAQFMQPEPAKYAYAPNIEAKTFMQPEPNYYAHHPGRFVYIKDEETGRLFSAPYEPVRAPHDRFVFSAGKTDVFWVIESMGIRVEMTMGLPTHHVAELWTIKVKNLSSRPRKLSVTPYFPIGYMSWMNQSAEWNHNLNGIVASCVTPYQKAADYFKNKYLKDKTYFLCDVPPDSWEASQQAFEGEGGLHNPSALQERNLSGSDARYETPTAAVQYKIALGTGEQQEYRFLFGPAHDEAEIGAMRSKYLSKEGFEQTAADYAAYMARGRGCLHVETPDKDLDNFINNWLPRQVYYHGDVNRLTTDPQTRNYLQDNMGMNYIKPEVSRRAFLTAIAQQEATGAMPDGILLVEGAELKYINQVPHTDHCVWLPVTLEAYLNETGDYSLLKEKVPSANGDKLTVFERFCRAMDWLLKSRDHRGLSYIAQGDWCDPMNMVGYKGKGVSGWLTLATAFSLNIWAKVCDHEGETDLAKRFREGADACNAAANEHLWDGEWFARGITDDNVVFGIKEDKEGRIWLNPQSWSILSGAASPEQIDKMLPQIDSHLNTPYGIQMFGPPYTKMREDVGRVTQKAIGSAENAAVYNHAGIFFIHSLYELGAQQDRAFTLLRQMLPGPTDTDYIQRGQLPIYIPNYYRGAWKECPRTAGRSSQLFNTGTVSWVYRCIIEGLCGLRGDGEGLLIRPQLPSSWNSMKVTREFRGATFNVDIRRGNVKEVTVRNGDKVLPAPHVKDIEPGQTYNLTVTIP fold5_WT_idx002293 test +nad+ O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O MALKNKVQLITYPDSLGGNLKTLNDVLEKYFSDVFGGVHILPPFPSSGDRGFAPITYSEIEPKFGTWYDIKKMAENFDILLDLMVNHVSRRSIYFQDFLKKGRKSEYADMFITLDKLWKDGKPVKGDIEKMFLRRTLPYSTFKIEETGEEEKVWTTFGKTDPSEQIDLDVNSHLVREFLLEVFKTFSNFGVKIVRLDAVGYVIKKIGTSCFFVEPEIYEFLDWAKGQAASYGIELLLEVHSQFEVQYKLAERGFLIYDFILPFTVLYTLINKSNEMLYHYLKNRPINQFTMLDCHDGIPVKPDLDGLIDTKKAKEVVDICVQRGANLSLIYGDKYKSEDGFDVHQINCTYYSALNCDDDAYLAARAIQFFTPGIPQVYYVGLLAGVNDFEAVKKTKEGREINRHNYGLKEIEESVQKNVVQRLLKLIRFRNEYEAFNGEFFIEDCRKDEIRLTWKKDDKRCSLFIDLKTYKTTIDYINENGEEVKYLV fold5_WT_idx002298 test +glucose 6-phosphate [Mn+2] MLSLRPYEFWFVTGSQHLYGEEALKQVEEHSMMIVNELNQDSVFPFPLVFKSVVTTPEEIRRVCLEANASEQCAGVITWMHTFSPAKMWIGGLLELRKPLLHLHTQFNRDIPWDSIDMDFMNLNQSAHGDREYGFIGARMGVARKVVVGHWEDPEVRERLAKWMRTAVAFAESRNLKVARFGDNMREVAVTEGDKVGAQIQFGWSVNGYGIGDLVQYIRDVSEQKVNELLDEYEELYDIVPAGRQEGPVRESIREQARIELGLKAFLQDGNFTAFTTTQEDLHGMKQLPGLAVQRLMAEGYGFGGEGDWKTAALVRLMKVMADGKGTSFMEDYTYHLEPGNEMILGAHMLEVCPTIAATRPRIEVHPLSIGGKEDPARLVFDGGEGAAVNASLIDLGHRFRLIVNEVDAVKPEHDMPKLPVARILWKPRPSLRDSAEAWILAGGAHHTCFSFAVTTEQLQDFAEMAGIECVVINEHTSVSSFKNELKWNEVFWRGR fold5_MD_idx002299 test +nadp+ O=C(O)[C@H](O)[C@H](O)CO MKQKITDYLDEIYGGTFTATHLQKLVTRLESAKRLITQRRKKHWDESDVVLITYADQFHSNDLKPLPTFNQFYHQWLQSIFSHVHLLPFYPWSSDDGFSVIDYHQVASEAGEWQDIQQLGECSHLMFDFVCNHMSAKSEWFKNYLQQHPGFEDFFIAVDPQTDLSAVTRPRALPLLTPFQMRDHSTRHLWTTFSDDQIDLNYRSPEVLLAMVDVLLCYLAKGAEYVRLDAVGFMWKEPGTSCIHLEKTHLIIKLLRSIIDNVAPGTVIITETNVPHKDNIAYFGAGDDEAHMVYQFSLPPLVLHAVQKQNVEALCAWAQNLTLPSSNTTWFNFLASHDGIGLNPLRGLLPESEILELVEALQQEGALVNWKNNPDGTRSPYEINVTYMDALSRRESSDEERCARFILAHAILLSFPGVPAIYIQSILGSRNDYAGVEKLGYNRAINRKKYHSKEITRELNDEATLRHAVYHELSRLITLRRSHNEFHPDNNFTIDTINSSVMRIPRSNADGNCLTGLFNVSKNIQHVNITNLHGRDLISEVDILGNEITLRPWQVMWIK fold5_WT_idx002302 test +nadp+ O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O MSSLTPELRQSILEHLGFLYGERAPAVLGRLEEICSGFPAQRREGGWSEKDALLITYGDQIHAEGEPPLQTLYDFLYERLRGVFSGVHLLPFYPSTSDDGFSVVDFQRVDPELGTWTDIRIIAQDFRLMADLVCNHVSASSPWFQGFLQDDPQYQGFFITVDPGTDLSTVFRPRALPLLTPFQTPSGEKLVWTTFSPDQTDLNYANPEVLLEVIEALLCYVRNGAGLIRLDAVGFIWKEIGTSCMHLEGAHRIVKLMRLVLDAVAPHVLLVSETNAPHRENISYFGNGHDEAQLVYQFPLPPLVMHTFRTGDASKLAGWAAGLTLPSERTTFFNFLASHDGIGVVPAGGILQPEEIAALVRQALEHGGRVNHKDTPDGPVPYELCLTLFDALSNPNSDEAEDLKIARFLAANVILLSLQGIPGVYIHSLFGSPSDHAGFEESGIPRRLNRHKFTKAELEERLADPASRAAKILAAYSHLLRVRSMHPAFHPNAPQRILPSTEVLRIVRGEGDQAVGCYINVTDRPQVVSRIGKNLITGQWFTGVLKPYQAAWIID fold5_WT_idx002304 test +nad+ O=P([O-])([O-])[O-] MLLKNAVQLICYPDRIGNNLKDLYTVVDTHLSEAIGGLHILPFFPSNADGGFSPLTHKEVDPKVGTWDDIEAFTAKYDLCVDLTVNHISDESPEFTDFIANGFDSEYADLFVHVDKFGEISPDDMAKIHIRKEKEPFREVTLSDGTKTRVWCTFTEQQIDLNYESDLAYQLMESYIGFLTSKGVNLLRLDAFGYTTKRIGTSCFLVEPEVYQILDWVNQVALKHGAECLPEVHDHTSYQYAISRRNMHPYGFALPPLLLYSLLDANSTYLKNWLRMCPRNMVTVLDTHDGICIPDVEGVLPDEKIKVLIDNIDARSADPIMRRSAANIHSVGAIYQLTCTFYDALMQNDDAYIAARAIQFFTPGIPQVYYVGLLAGCNDHELMEQSGELRDINRHYYTLEEVEQDIQKPVVQRLLSLMKFRSNYPAFDGHFELNYSNNSSVAMAWRHGDYYCHLFVDLNFKTVKVTYTDVETGETRHLEC fold5_WT_idx002307 test +nadp+ CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H]2C[C@H]1OO2 MPNYKLLYFNMRGRAEIIRYIFAYLDIKYEDHRIEQADWPKIKPTLPFGKIPVLEVEGLTLHQSLAIARYLTKNTDLAGKTELEQCQVDAVVDTLDDFMSLFPWAEENQDLKERTFNDLLTRQAPHLLKDLDTYLGDKEWFIGNYVTWADFYWDICSTTLLVLKPDLLGIYPRLVSLRNKVQAIPAISAWILKRPQTEL fold5_MD_idx002318 test +5beta-androstane-3alpha,17beta-diol O=P([O-])([O-])OP(=O)([O-])[O-] MKPYQRQFIEFALNKQVLKFGEFTLKSGRKSPYFFNAGLFNTGRDLALLGRFYAEALVDSGIEFDLLFGPAYKGIPIATTTAVALAEHHDKDLPYCFNRKEAKDHGEGGSLVGSALQGRVMLVDDVITAGTAIRESMEIIQAHGATLAGVLISLDRQERGRGEISAIQEVERDYGCKVISIITLKDLIAYLEEKPDMAEHLAAVRAYREEFGV fold5_WT_idx002319 test +(s)-indan-1-ol N=c1nc(O)c2nc[nH]c2[nH]1 MSEKYIVTWDMLQIHARKLASRLMPSEQWKGIIAVSRGGLVPGALLARELGIRHVDTVCISSYDHDNQRELKVLKRAEGDGEGFIVIDDLVDTGGTAVAIREMYPKAHFVTIFAKPAGRPLVDDYVVDIPQDTWIEQPWDMGVVFVPPISGR fold5_WT_idx002322 test +benzene dihydrodiol [Mg+2] MVKIVTVKTQAYQDQKPGTSGLRKRVKVFQSSANYAENFIQSIISTVEPAQRQEATLVVGGDGRFYMKEAIQLIARIAAANGIGRLVIGQNGILSTPAVSCIIRKIKAIGGIILTASHNPRGPNGDFGIKFNISNGGPAPEAITDKIFQISKTIEEYAVCPDLKVDLGVLGKQQFDLENKFKPFTVEIVDSVEAYATMLRSIFDFSALKELLSGPNRLKIRIDAMHGVVGPYVKKILCEELGAPANSAVNCVPLEDFGGHHPDPNLTYAADLVETMKSGEHDFGAAFDGDGDRNMILGKHGFFVNPSDSVAVIAANIFSIPYFQQTGVRGFARSMPTSGALDRVASATKIALYETPTGWKFFGNLMDASKLSLCGEESFGTGSDHIREKDGLWAVLAWLSILATRKQSVEDILKDHWQKYGRNFFTRYDYEEVEAEGANKMMKDLEALMFDRSFVGKQFSANDKVYTVEKADNFEYSDPVDGSISRNQGLRLIFTDGSRIVFRLSGTGSAGATIRLYIDSYEKDVAKINQDPQVMLAPLISIALKVSQLQERTGRTAPTVIT fold5_MD_idx002323 test +nadph O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O MVKIVTVKTQAYQDQKPGTSGLRKRVKVFQSSANYAENFIQSIISTVEPAQRQEATLVVGGDGRFYMMEAIQLIARIAAANGIGRLVIGQNGILSTPAVSCIIRKIKAIGGIILTASHNPGGPNGDFGIKFNISNGGPAPEAITDKIFQISKTIEEYAVCPDLKVDLGVLGKQQFDLENKFKPFTVEIVDSVEAYATMLRSIFDFSALKELLSGPNRLKIRIDAMHGVVGPYVKKILCEELGAPANSAVNCVPLEDFGGHHPDPNLTYAADLVETMKSGEHDFGAAFDGDGDRNMILGKHGFFVNPSDSVAVIAANIFSIPYFQQTGVRGFARSMPTSGALDRVASATKIALYETPTGWKFFGNLMDASKLSLCGEESFGTGSDHIREKDGLWAVLAWLSILATRKQSVEDILKDHWQKYGRNFFTRYDYEEVEAEGANKMMKDLEALMFDRSFVGKQFSANDKVYTVEKADNFEYSDPVDGSISRNQGLRLIFTDGSRIVFRLSGTGSAGATIRLYIDSYEKDVAKINQDPQVMLAPLISIALKVSQLQERTGRTAPTVIT fold5_MD_idx002325 test +nadph Oc1ncnc2[nH]cnc12 MPSPMEDIEEILITEEQLKAKVKELGEMITRDYEGKDLVLIGVLKGAIMFMSDLSRAIDLPLSIDFMAVSSYGSSTKSSGIVKIIKDHDIDIEGKDVLIVEDIIDSGLTLAYLRETLLGRKPRSLKICTILDKPERREADVKVDYCGFKIPDKFVVGYGLDYAEKYRNLPFIGVLKPELYK fold5_WT_idx002327 test +nad+ CC(O)=N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=N)nc3O)[C@H](O)[C@@H]2O)(C(=O)O)C[C@@H]1O MIHTNLKKKFSCCVLVFLLFAVICVWKEKKKGSYYDSFKLQTKEFQVLKSLGKLAMGSDSQSVSSSSTQDPHRGRQTLGSLRGLAKAKPEASFQVWNKDSSSKNLIPRLQKIWKNYLSMNKYKVSYKGPGPGIKFSAEALRCHLRDHVNVSMVEVTDFPFNTSEWEGYLPKESIRTKAGPWGRCAVVSSAGSLKSSQLGREIDDHDAVLRFNGAPTANFQQDVGTKTTIRLMNSQLVTTEKRFLKDSLYNEGILIVWDPSVYHSDIPKWYQNPDYNFFNNYKTYRKLHPNQPFYILKPQMPWELWDILQEISPEEIQPNPPSSGMLGIIIMMTLCDQVDIYEFLPSKRKTDVCYYYQKFFDSACTMGAYHPLLYEKNLVKHLNQGTDEDIYLLGKATLPGFRTIHC fold5_WT_idx002334 test +nadh C=C(C)CCOP(=O)(O)OP(=O)(O)O MSSSKSIDLKSKFLKVYDTLKSDLINDPAFEFDDDSRQWIQKMLDYNVPGGKLNRGLSVVDSYQLLKGGELSDDEIFLSSALGWCIEWLQAYFLVLDDIMDESHTRRGQPCWFRLPKVGMIAANDGILLRNHVPRILKKHFRGKPYYVDLVDLFNEVEFQTASGQMIDLITTLVGEKDLSKYSLSIHRRIVQYKTAYYSFYLPVACALLMFGEDLDKHVEVKNVLVEMGTYFQVQDDYLDCFGAPEVIGKIGTDIEDFKCSWLVVKALELANEEQKKTLHENYGKKDPASVAKVKEVYHTLNLQAVFEDYEATSYKKLITSIENHPSKAVQAVLKSFLGKIYKRQK fold5_WT_idx002338 test +testosterone C[S+](CCCN)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MEPGPDGPAASGPAAIREGWFRETCSLWPGQALSLQVEQLLHHRRSRYQDILVFRSKTYGNVLVLDGVIQCTERDEFSYQEMIANLPLCSHPNPRKVLIIGGGDGGVLREVVKHPSVESVVQCEIDEDVIQVSKKFLPGMAIGYSSSKLTLHVGDGFEFMKQNQDAFDVIITDSSDPMGPAESLFKESYYQLMKTALKEDGVLCCQGECQWLHLDLIKEMRQFCQSLFPVVAYAYCTIPTYPSGQIGFMLCSKNPSTNFQEPVQPLTQQQVAQMQLKYYNSDVHRAAFVLPEFARKALNDVS fold5_WT_idx002343 test +5alpha-androstane-3alpha,17beta-diol CC1=C2N=C(C=C3N=C(C(C)=C4N[C@@](C)([C@@H]5N=C1[C@](C)(CCC(O)=NC[C@@H](C)OP(=O)(O)O[C@H]1[C@@H](O)[C@@H]([n+]6c[nH]c7cc(C)c(C)cc76)O[C@@H]1CO)[C@H]5CC(=N)O)[C@@](C)(CC(=N)O)[C@@H]4CCC(=N)[O-])[C@@](C)(CC(=N)O)[C@@H]3CCC(=N)[O-])C(C)(C)[C@@H]2CCC(=N)[O-].[Co] MKIYTKNGDKGQTRIIGKQILYKNDPRVAAYGEVDELNSWVGYTKSLINSHTQVLSNELEEIQQLLFDCGHDLATPADDERHSFKFKQEQPTVWLEEKIDNYTQVVPAVKKFILPGGTQLASALHVARTITRRAERQIVQLMREEQINQDVLIFINRLSDYFFAAARYANYLEQQPDMLYRNSKDVFR fold5_WT_idx002345 test +nad+ O[C@H]1[C@H]2O[C@H]2c2c(cc3ccc4cccc5ccc2c3c45)[C@@H]1O MAEKPKLHYFNARGRMESTRWLLAAAGVEFEEKFIKSAEDLDKLRNDGYLMFQQVPMVEIDGMKLVQTRAILNYIASKYNLYGKDIKERALIDMYIEGIADLGEMILLLPVCPPEEKDAKLALIKEKIKNRYFPAFEKVLKSHGQDYLVGNKLSRADIHLVELLYYVEELDSSLISSFPLLKALKTRISNLPTVKKFLQPGSPRKPPMDEKSLEEARKIFRF fold5_WT_idx002353 test +17alpha-hydroxyprogesterone C[C@@H]1O[C@@H]1P(=O)(O)O MLQSLNHLTLAVSDLQKSVTFWHELLGLTLHARWNTGAYLTCGDLWVCLSYDEARQYVPPQESDYTHYAFTVAEEDFEPLSQRLEQAGVTIWKQNKSEGASFYFLDPDGHKLELHVGSLAARLAACREKPYAGMVFTSDEA fold5_WT_idx002366 test +21-dehydrocortisol O=[N+]([O-])c1ccc(Cl)c(Cl)c1 MVSQETIKHVKDLIAENEIFVASKTYCPYCHAALNTLFEKLKVPRSKVLVLQLNDMKEGADIQAALYEINGQRTVPNIYINGKHIGGNDDLQELRETGELEELLEPILAN fold5_WT_idx002367 test +androst-4-ene-3,17-dione O=C(/C=C/c1ccc(O)cc1)c1c(O)cc(O)cc1O MAASITAITVENLEYPAVVTSPVTGKSYFLGGAGERGLTIEGNFIKFSAIGVYLEDIAVASLAAKWKGKSSEELLETLDFYRDIISGPFEKLIRGSKIRELSGPEYSRKVMENCVAHLKSVGTYGDAEAEAMQKFAEAFKPVNFPPGASVFYRQSPDGILGLSFSPDTSIPEKEAALIENKAVSSAVLETMIGEHAVSPDLKRCLAARLPALLNEGAFKIGN fold5_MD_idx002371 test +pyridine-2-aldehyde O=C(/C=C/c1ccc(O)cc1)c1ccc(O)cc1O MAASITAITVENLEYPAVVTSPVTGKSYFLGGAGERGLTIEGNFIKFTAIGVYLEDIAVASLAAKWKGKSSEELLETLDFYRDIISGPFEKLIRGSKIRELSGPEYSRKVMEACVAHLKSVGTYGDAEAEAMQKFAEAFKPVNFPPGASVFYRQSPDGILGLSFSPDTSIPEKEAALIENKAVSSAVLETMIGEHAVSPDLKRCLAARLPALLNEGAFKIGN fold5_MD_idx002375 test +mg2+ C[S+](CCCN)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MERAFIEWYPRGYGVAFKIKKKIYEKLSKYQKIEVYETEGFGRLLALDGTVQLVTLGERSYHEPLVHPAMLAHPKPKRVLVIGGGDGGTVREVLQHDVDEVIMVEIDEDVIMVSKDLIKIDNGLLEAMLNGKHEKAKLTIGDGFEFIKNNRGFDVIIADSTDPVGPAKVLFSEEFYRYVYDALNNPGIYVTQAGSVYLFTDELISAYKEMKKVFDRVYYYSFPVIGYASPWAFLVGVKGDIDFTKIDRERAKKLQLEYYDPLMHETLFQMPKYIRETLQRL fold5_WT_idx002408 test +mg2+ N=C(N)NCCC[C@H](N)C(=O)O MDGLVAQCSARLLQQEKEIKSLTAEIDRLKNCGHLEDSPSLDQLREENLKLKYRLNILQRSLQAEKRRRPTKNMININSRLQDVFGCAIKAAYPDLDNPPLVVTPSQQPKFGDYQCNSAMGISQMLKAKEQKVNPRGIAENITKHLPNNEYIDRVEIAGPGFINVHLRKDFVSEQLTNLLVNGIQLPALGENKKVIVDFSSPNIAKEMHVGHLRSTIIGESMSRLFEFAGYDVLRLNHVGDWGTQFGMLIAHLQDQFPDYLTVSPPIGDLQAFYKESKKRFDTEEEFKKRAYQCVVSLQSKDPDFIKAWNLICDVSRAEFNKIYDALDITLIERGESFYQDRMKDIVKEFEDKGYVQVDDGRKIVFVPGCSIPLTIVKSDGGFTYDTSDLAAIKQRLFEEKANKIIYVVDNGQAVHFQTIFAAAQMIGWYDPKVTQVTHVGFGVVLGEDKKKFKTRSGETVRLVDLLGEGLKRSMDKLKEKERDKVLTEEELTAAQTSIAYGCIKSADLSHNRLNDYIFSFDKMLDDRGNTAAYLLYAFTRIRSIARLANVDEEMLQKAARETKIVLDHEKEWKLGRCILRFPEILQKMLDDLFLHTLYDYIYELATTFTEFYDSCYCVEKDRQTGKVLKVNMWRMLLCEAVAAVMAKGFDILGIKPVQRM fold5_MD_idx002416 test +2-dehydropantoate NCCCCN MAESNKEAIDSARSNVFKESESLEGTCAKIGGYDFNNGIDHSKLLKSMVSTGFQASNLGDAMIITNQMLEWRLSHDEVPEHCSEEEKKNRESVKCKIFLGFTSNLISSGVRETICYLAQHRMVDVLVTTTGGIEEDFIKCLASTYKGKFSLPGADLRSKGLNRIGNLIVPNDNYIKFEDWIIPIFDQMLIEQKTQNVLWTPSRMIARLGKEINNETSYLYWAYKNNIPVFCPSITDGSIGDMLYFHSVSNPGPGLVVDIVQDVIAMDNEAVHASPQKTGIIILGGGLPKHHICNANMMRNGADFAVFINTAQEYDGSDSGARPDEAVSWGKISSTGKAVKVHCDATIAFPLLVAETFAVKKEKASKVNGF fold5_WT_idx002418 test +2-oxobutyrate NCCCCN MEESMKQASVMENLRSVVFKESESLEGTCAKIRGYDFNNGIDYSQILKSMVSTGFQASNLGDAIETVNQMLDWRLSHEQVTEDCSQEEKNPTYRESIKCKIFLGFTSNLISSGVRDIIRYLVQHHMVDVIVTTTGGIEEDLIKCLADTFKGEFSLPGAELRSKGLNRIGNLLVPNDNYCKFEDWIIPIFDQMLEEQKAKNVLWTPSKLIMRLGKEINNESSYLYWAYKNDIPVFCPGLTDGSLGDMLYFHTFRNPGLIVDVVQDIRAINSEAVHANPRKTGMIILGGGLPKHHICNANMMRNGADYAVFINTAQEFDGSDSGARPDEAVSWGKIRGSAKSVKVHCDATIAFPLLVAETFAAKREQSAEPSS fold5_WT_idx002419 test +nadh Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MDGLVAQCSARLLQQEKEIKSLTAEIDRLKNCGHLEDSPSLDQLREENLKLKYRLNILQRSLQAEKRRRPTKNMININSRLQDVFGCAIKAAYPDLDNPPLVVTPSQQPKFGDYQCNSAMGISQMLKAKEQKVNPRGIAENITKHLPNNEYIDRVEIAGPGFINVHLRKDFVSEQLTNLLVNGIQLPALGENKKVIVDFSSPNIAKEMHVGHLRSTIIGESMSRLFEFAGYDVLRLNHVGDWGTQFGMLIAHLQDQFPDYLTVSPPIGDLQAFYKESKKRFDTEEEFKKRAYQCVVSLQSKDPDFIKAWNLICDVSRAEFNKIYDALDITLIERGESFYQDRMKDIVKEFEDKGYVQVDDGRKIVFVPGCSIPLTIVKSDGGFTYDTSDLAAIKQRLFEEKANKIIYVVDNGQAVHFQTIFAAAQMIGWYDPKVTQVTHVGFGVVLGEDKKKFKTRSGETVRLVDLLGEGLKRSMDKLKEKERDKVLTEEELTAAQTSIAYGCIKSADLSHNRLNDYIFSFDKMLDDRGNTAAYLLYAFTRIRSIARLANVDEEMLQKAARETKIVLDHEKEWKLGRCILRFPEILQKMLDDLFLHTLCDYIYELATTFTEFYDSCYCVEKDRQTGKVLKVNMWRMLLCEAVAAVMAKGFDILGIKPVQRM fold5_MD_idx002421 test +2,3-dihydroxy-3-methylbutanoate N[C@@H](COP(=O)(O)O)C(=O)O MALADISGYLDVLDSVRGFSYLENAREVLRSGEARCLGNPRSEPEYVKALYVIGASRIPVGDGCSHTLEELGVFDISVPGEMVFPSPLDFFERGKPTPLVRSRLQLPNGVRVWLKLEWYNPFSLSVKDRPAVEIISRLSRRVEKGSLVADATSSNFGVALSAVARLYGYRARVYLPGAAEEFGKLLPRLLGAQVIVDPEAPSTVHLLPRVMKDSKNEGFVHVNQFYNDANFEAHMRGTAREIFVQSRRGGLALRGVAGSLGTSGHMSAAAFYLQSVDPSIRAVLVQPAQGDSIPGIRRVETGMLWINMLDISYTLAEVTLEEAMEAVVEVARSDGLVIGPSGGAAVKALAKKAAEGDLEPGDYVVVVPDTGFKYLSLVQNALEGAGDSV fold5_WT_idx002422 test +2-acetolactate N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MTKPIVFSGAQPSGELTIGNYMGALRQWVNMQDDYHCIYCIVDQHAITVRQDAQKLRKATLDTLALYLACGIDPEKSTIFVQSHVPEHAQFGWALNCYTYFGELSRMTQFKDKSARYAENINAGLFDYPVLMAADILLYQTNLVPVGEDQKQHLELSRDIAQRFNALYGEIFKVPEPFIPKSGARVMSLLEPTKKMSKSDDNRNNVIGLLEDPKSVVKKIKRAVTDSDEPPVVRYDVQNKAGVSNLLDILSAVTGQSIPELEKQFEGKMYGHLKGEVADAVSGMLTELQERYHRFRNDEAFLQQVMKDGAEKASAHASRTLKAVYEAIGFVAKP fold5_MD_idx002423 test +nadp+ N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MTKPIVFSGAQPSGELTIGNYMGALRQWVNMQDDYHCIYCIVDQHAITVRQDAQKLRKATLDTLALYLACGIDPEKSTIFVQSHVPEHAQLGWALNCYTYFGELSRMTQFKDKSARYAENINAGLFDYSVLMAADILLYQTNLVPVGEDQKQHLELSRDIAQRFNALYGEIFKVPEPFIPKSGARVMSLLEPTKKMSKSDDNRNNVIGLLEDPKSVVKKIKRAVTDSDEPPVVRYDVQNKAGVSNLLDILSAVTGQSIPELEKQFEGKMYGHLKGEVADAVSGMLTELQERYHRFRNDEAFLQQVMKDGAEKASAHASRTLKAVYEAIGFVAKP fold5_MD_idx002426 test +homoisocitrate S MSKIYEDNSLTIGHTPLVRLNRIGNGRILAKVESRNPSFSVKCRIGANMIWDAEKRGVLKPGVELVEPTSGNTGIALAYVAAARGYKLTLTMPETMSIERRKLLKALGANLVLTEGAKGMKGAIQKAEEIVASDPQKYLLLQQFSNPANPEIHEKTTGPEIWEDTDGQVDVFISGVGTGGTLTGVTRYIKGTKGKTDLITVAVEPTDSPVIAQALAGEEIKPGPHKIQGIGAGFIPGNLDLKLIDKVVGITNEEAISTARRLMEEEGILAGISSGAAVAAALKLQEDESFTNKNIVVILPSSGERYLSTALFADLFTEKELQQ fold5_WT_idx002429 test +nad+ CC(=O)OC[C@H](N)C(=O)O MASLVNNAYAALRTSKLELREVKNLANFRVGPPSSLSCNNFKKVSSSPITCKAVSLSPPSTIEGLNIAEDVSQLIGKTPMVYLNNVSKGSVANIAAKLESMEPCCSVKDRIGYSMIDDAEQKGVITPGKTTLVEPTSGNTGIGLAFIAAARGYKITLTMPASMSMERRVILKAFGAELVLTDPAKGMKGAVEKAEEILKKTPDSYMLQQFDNPANPKIHYETTGPEIWEDTKGKVDIFVAGIGTGGTISGVGRYLKERNPGVQVIGIEPTESNILSGGKPGPHKIQGLGAGFVPSNLDLGVMDEVIEVSSEEAVEMAKQLAMKEGLLVGISSGAAAAAAVRIGKRPENAGKLIAVVFPSFGERYLSSILFQSIREECENMKPE fold5_WT_idx002437 test +nad+ O=P([O-])([O-])OP(=O)([O-])[O-] MEKTYNPQDIEQPLYEHWEKQGYFKPNGDESQESFCIMIPPPNVTGSLHMGHAFQQTIMDTMIRYQRMQGKNTLWQVGTDHAGIATQMVVERKIAAEEGKTRHDYGREAFIDKIWEWKAESGGTITRQMRRLGNSVDWERERFTMDEGLSNAVKEVFVRLYKEDLIYRGKRLVNWDPKLRTAISDLEVENRESKGSMWHIRYPLADGAKTADGKDYLVVATTRPETLLGDTGVAVNPEDPRYKDLIGKYVILPLVNRRIPIVGDEHADMEKGTGCVAITPAHDFNDYEVGKRHALPMINILTFDGDIRESAQVFDTKGNESDVYSSEIPAEFQKLERFAARKAVVAAVDALGLLEEIKPHDLTVPYGDRGGVVIEPMLTDQWYVRADVLAKPAVEAVENGDIQFVPKQYENMYFSWMRDIQDWCISRQLWWGHRIPAWYDEAGNVYVGRNEDEVRKENNLGADVVLRQDEDVLDTWFSSALWTFSTLGWPENTDALRQFHPTSVMVSGFDIIFFWIARMIMMTMHFIKDENGKPQVPFHTVYMTGLIRDDEGQKMSKSKGNVIDPLDMVDGISLPELLEKRTGNMMQPQLADKIRKRTEKQFPNGIEPHGTDALRFTLAALASTGRDINWDMKRLEGYRNFCNKLWNASRFVLMNTEGQDCGFNGGEMTLSLADRWILAEFNQTIKAYREALDSFRFDIAAGILYEFTWNQFCDWYLELTKPVMNGGTEAELRGTRHTLVTVLEGLLRLAHPIIPFITETIWQRVKVLCGITADTIMLQPFPQYDASQVDEAALADTEWLKQAIVAVRNIRAEMNIAPGKPLELLLRGCSADAERRVNENRGFLQTLARLESITVLPADDKGPVSVTKIIDGAELLIPMAGLINKEDELARLAKEVAKIEGEISRIENKLANEGFVARAPEAVIAKEREKLEGYAEAKAKLIEQQAVIAAL fold5_MD_idx002437 test +nad+ CC(=O)OC[C@H](N)C(=O)O MSTLEQTIGNTPLVKLQRMGPDNGSEVWLKLEGNNPAGSVKDRAALSMIVEAEKRGEIKPGDVLIEATSGNTGIALAMIAALKGYRMKLLMPDNMSQERRAAMRAYGAELILVTKEQGMEGARDLALEMANRGEGKLLDQFNNPDNPYAHYTTTGPEIWQQTGGRITHFVSSMGTTGTITGVSRFMREQSKPVTIVGLQPEEGSSIPGIRRWPTEYLPGIFNASLVDEVLDIHQRDAENTMRELAVREGIFCGVSSGGAVAGALRVAKANPDAVVVAIICDRGDRYLSTGVFGEEHFSQGAGI fold5_WT_idx002438 test +nad+ Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSQTHKHAIPANIADRCLINPEQYETKYKQSINDPDTFWGEQGKILDWITPYQKVKNTSFAPGNVSIKWYEDGTLNLAANCLDRHLQENGDRTAIIWEGDDTSQSKHISYRELHRDVCRFANTLLDLGIKKGDVVAIYMPMVPEAAVAMLACARIGAVHSVIFGGFSPEAVAGRIIDSSSRLVITADEGVRAGRSIPLKKNVDDALKNPNVTSVEHVIVLKRTGSDIDWQEGRDLWWRDLIEKASPEHQPEAMNAEDPLFILYTSGSTGKPKGVLHTTGGYLVYAATTFKYVFDYHPGDIYWCTADVGWVTGHSYLLYGPLACGATTLMFEGVPNWPTPARMCQVVDKHQVNILYTAPTAIRALMAEGDKAIEGTDRSSLRILGSVGEPINPEAWEWYWKKIGKEKCPVVDTWWQTETGGFMITPLPGAIELKAGSATRPFFGVQPALVDNEGHPQEGATEGNLVITDSWPGQARTLFGDHERFEQTYFSTFKNMYFSGDGARRDEDGYYWITGRVDDVLNVSGHRLGTAEIESALVAHPKIAEAAVVGIPHAIKGQAIYAYVTLNHGEEPSPELYAEVRNWVEKEIGPLATPDVLHWTDSLPKTRSGKIMRRILRKIAAGDTSNLGDTSTLADPGVVEKLLEEKQAIAMPS fold5_MD_idx002446 test +nad+ CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS MSQTHKHAIPANIADRCLINPEQYETKYKQSINDPDTFWGEQGKILDWITPYQKVKNTSFAPGNVSIKWYEDGTLNLAANCLDRHLQENGDRTAIIWEGDDTSQSKHISYRELHRDVCRFANTLLDLGIKKGDVVAIYMPMVPEAAVAMLACARIGAVHSVIFGGFSPEAVAGRIIDSSSRLVITADEGVRAGRSIPLKKNVDDALKNPNVTSVEHVIVLKRTGSDIDWQEGRDLWWRDLIEKASPEHQPEAMNAEDPLFILYTSGSTGKPKGVLHTTGGYLVYAATTFKYVFDYHPGDIYWCTADVGWVTGHSYLLYGPLACGATTLMFEGVPNWPTPARMCQVVDKHQVNILYTAPTAIRALMAEGDKAIEGTDRSSLRILGSVGEPINPEAWEWYWKKIGKEKCPVVDTWWQTETGGFMITPLPGAIELKAGSATRPFFGVQPALVDNEGHPQEGATEGNLVITDSWPGQARTLFGDHERFEQTYFSTFKNMYFSGDGARRDEDGYYWITGRVPDVLNVSGHRLGTAEIESALVAHPKIAEAAVVGIPHAIKGQAIYAYVTLNHGEEPSPELYAEVRNWVRKEIGPLATPDVLHWTDSLPKTRSGKIMRRILRKIAAGDTSNLGDTSTLADPGVVEKLLEEKQAIAMPS fold5_MD_idx002449 test +nadph C=C(OP(=O)(O)O)C(=O)O MNYQNDDLRIKEIKELLPPVALLEKFPATENAANTVAHARKAIHKILKGNDDRLLVVIGPCSIHDPVAAKEYATRLLALREELKDELEIVMRVYFEKPRTTVGWKGLINDPHMDNSFQINDGLRIARKLLLDINDSGLPAAGEFLDMITPQYLADLMSWGAIGARTTESQVHRELASGLSCPVGFKNGTDGTIKVAIDAINAAGAPHCFLSVTKWGHSAIVNTSGNGDCHIILRGGKEPNYSAKHVAEVKEGLNKAGLPAQVMIDFSHANSSKQFKKQMDVCADVCQQIAGGEKAIIGVMVESHLVEGNQSLESGEPLAYGKSITDACIGWEDTDALLRQLANAVKARRG fold5_WT_idx002457 test +ammonium sulfate N=C(O)CC[C@H](N)C(=O)O MSTKYIFVTGGGTSSMGKGIVAASLGRLLKNRGLKVTVQKFDPYLNIDPGTMSPYQHGEVFVTDDGAETDLDLGHYERFIDINLNKYSNVTSGKVYSEILRKERKGEYLGATVQMVPHVTNMLKEKIKRAATTTDADIIITEVGGTVGDMESLPFIEALRQMKAEVGADNVMYIHTVPILHLRAAGELKTKIAQNATKTLREYGIQANMLVLRSEVPITTEMRDKIAMFCDVAPEAVIQSLDVEHLYQIPLNLQAQNMDQIVCDHLKLDAPKADMTEWSAMVDHVMNLKKKVKIALVGKYVELPDAYISVTEALKHAGYSSDAEVDINWVNANDVTDENVAELVGDAAGIIVPGGFGHMGTEGKIAAIKYARENDVPMLGICLGMQLTAVEFARNVLGLEGAHSFELDPETKYPVIDIMRDQVDVEDMGGTLRLGLYPAKLKNGSRAKAAYNDAEVVQRRHRHRYEFNNKFREDFEKAGFVFSGVSPDNRLVEIVELSDKKFFVACQYHPELQSRPNRPEELYTEFIRVAVENSK fold5_MD_idx002473 test +ammonium sulfate NCCCN(CCCN)CCCN MDYGMYFFEHVTPYETLVRRMERVIASGKTPFQDYFLFESKGFGKVLILDKDVQSTERDEYIYHETLVHPAMLTHPEPKRVLIVGGGEGATLREVLKHPTVEKAVMVDIDGELVEVAKRHMPEWHQGAFDDPRAVLVIDDARAYLERTEERYDVVIIDLTDPVGEDNPARLLYTVEFYRLVKAHLNPGGVMGMQAGMILLTHHRVHPVVHRTVREAFRYVRSYKNHIPGFFLNFGFLLASDAFDPAAFSEGVIEARIRERNLALRHLTAPYLEAMFVLPKDLLEALEKETMVSTDQNPFYVTPEGEARQAPYKG fold5_WT_idx002475 test +ammonium sulfate CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O MTGLYELVWRVLHALLCLHRTLTSWLRVRFGTWNWIWRRCCRAASAAVLAPLGFTLRKPPAVGRNRRHHRHPRGGSCLAAAHHRMRWRADGRSLEKLPVHMGLVITEVEQEPSFSDIASLVVWCMAVGISYISVYDHQGIFKRNNSRLMDEILKQQQELLGLDCSKYSPEFANSNDKDDQVLNCHLAVKVLSPEDGKADIVRAAQDFCQLVAQKQKRPTDLDVDTLASLLSSNGCPDPDLVLKFGPVDSTLGFLPWHIRLTEIVSLPSHLNISYEDFFSALRQYAACEQRLGK fold5_WT_idx002476 test +phenazine ethosulfate CC(C)C=O MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPLQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNNSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP fold5_MD_idx002482 test +methanol O=Cc1ccccc1 MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPLQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNYSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP fold5_MD_idx002485 test +methanol NCCCC(=O)O MSNNEFHQRRLSATPRGVGVMCNFFAQSAENATLKDVEGNEYIDFAAGIAVLNTGHRHPDLVAAVEQQLQQFTHTAYQIVPYESYVTLAEKINALAPVSGQAKTAFFTTGAEAVENAVKIARAHTGRPGVIAFSGGFHGRTYMTMALTGKVAPYKIGFGPFPGSVYHVPYPSDLHGISTQDSLDAIERLFKSDIEAKQVAAIIFEPVQGEGGFNVAPKELVAAIRRLCDEHGIVMIADEVQSGFARTGKLFAMDHYADKPDLMTMAKSLAGGMPLSGVVGNANIMDAPAPGGLGGTYAGNPLAVAAAHAVLNIIDKESLCERANQLGQRLKNTLIDAKESVPAIAAVRGLGSMIAVEFNDPQTGEPSAAIAQKIQQRALAQGLLLLTCGAYGNVIRFLYPLTIPDAQFDAAMKILQDALSD fold5_WT_idx002487 test +d-glucose CC(=O)C(=O)[O-] MIRASKRALSVEYAIRDVVLPARELEKKGIKVIRLNIGDPVKFDFQPPEHMKEAYCKAIKEGHNYYGDSEGLPELRKAIVEREKRKNGVDITPDDVRVTAAVTEALQLIFGALLDPGDEILVPGPSYPPYTGLVKFYGGKPVEYRTIEEEDWQPDIDDIRKKITDRTKAIAVINPNNPTGALYDKKTLEEILNIAGEYEIPVISDEIYDLMTYEGEHISPGSLTKDVPVIVMNGLSKVYFATGWRLGYMYFVDPENKLSEVREAIDRLARIRLCPNTPAQFAAIAGLTGPMDYLKEYMKKLKERRDYIYKRLNEIPGISTTKPQGAFYIFPKIEVGPWKNDKEFVLDVLHNAHVLFVHGSGFGEYGAGHFRAVFLPPIEILEEAMDRFEKFMKERLKE fold5_WT_idx002495 test +l-sorbose O=C/C=C/c1ccccc1 MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPLQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNYSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP fold5_MD_idx002497 test +l-sorbose CC(=O)C(=O)[O-] MSSTHQLVSSMISSSSSTFLAPSNFNLRTRNACLPMAKRVNTCKCVATPQEKIEYKTKVSRNSNMSKLQAGYLFPEIARRRSAHLLKYPDAQVISLGIGDTTEPIPEVITSAMAKKAHELSTIEGYSGYGAEQGAKPLRAAIAKTFYGGLGIGDDDVFVSDGAKCDISRLQVMFGSNVTIAVQDPSYPAYVDSSVIMGQTGQFNTDVQKYGNIEYMRCTPENGFFPDLSTVGRTDIIFFCSPNNPTGAAATREQLTQLVEFAKKNGSIIVYDSAYAMYMSDDNPRSIFEIPGAEEVAMETASFSKYAGFTGVRLGWTVIPKKLLYSDGFPVAKDFNRIICTCFNGASNISQAGALACLTPEGLEAMHKVIGFYKENTNIIIDTFTSLGYDVYGGKNAPYVWVHFPNQSSWDVFAEILEKTHVVTTPGSGFGPGGEGFVRVSAFGHRENILEACRRFKQLYK fold5_WT_idx002497 test +d-allose CCCO MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPLQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNYSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP fold5_MD_idx002501 test +1,4-benzoquinone N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKAAVVEQFKEPLKIKEVEKPTISAGEVLVRIKACGVCHTDLHAAHGDWPVKPKLPLIPGHEGVGIVEEVGPGVTHLKVGDRVGIPWLYSACGHCDYCLSGQETLCEHQKNAGYSVDGGYAEYCRAAADYVVKIPDNLSFEEAAPIFCAGVTTYKALKVTGAKPGEWVAIYGIGGLGHVAVQYAKAMGLNVVAVDIGDEKLELAKELGADLVVNPLKEDAAKFMKEKVGGVHAAVVTAVSKPAFQSAYNSIRRGGACVLVGLPPEEMPIPIFDTVLNGIKIIGSIVGTRKDLQEALQFAAEGKVKTIIEVQPLEKINEVFDRMLKGQINGRVVLTLEDK fold5_MD_idx002508 test +methyl-1,4-benzoquinone N[C@@H](CCCC(=O)O)C(=O)O MKPLSWSEAFGKGAGRIQASTIRELLKLTQRPGILSFAGGLPAPELFPKEEAAEAAARILREKGEVALQYSPTEGYAPLRAFVAEWIGVRPEEVLITTGSQQALDLVGKVFLDEGSPVLLEAPSYMGAIQAFRLQGPRFLTVPAGEEGPDLDALEEVLKRERPRFLYLIPSFQNPTGGLTPLPARKRLLQMVMERGLVVVEDDAYRELYFGEARLPSLFELAREAGYPGVIYLGSFSKVLSPGLRVAFAVAHPEALQKLVQAKQGADLHTPMLNQMLVHELLKEGFSERLERVRRVYREKAQAMLHALDREVPKEVRYTRPKGGMFVWMELPKGLSAEGLFRRALEENVAFVPGGPFFANGGGENTLRLSYATLDREGIAEGVRRLGRALKGLLALV fold5_WT_idx002509 test +glycolate Cc1ncc(COP(=O)(O)O)c(C=O)c1O MKPLSWSEAFGKGAGRIQASTIRELLKLTQRPGILSFAGGLPAPELFPKEEAAEAAARILREKGEVALQYSPTEGYAPLRAFVAEWIGVRPEEVLITTGSQQALDLVGKVFLDEGSPVLLEAPSYMGAIQAFRLQGPRFLTVPAGEEGPDLDALEEVLKRERPRFLYLIPSFQNPTGGLTPLPARKRLLQMVMERGLVVVEDDAYRELYFGEARLPSLFELAREAGYPGVIYLGSFSKVLSPGLRVAFAVAHPEALQKLVQAKQGADLHTPMLNQMLVHELLKEGFSERLERVRRVYREKAQAMLHALDREVPKEVRYTRPKGGMFVWMELPKGLSAEGLFRRALEENVAFVPGGPFFANGGGENTLRLSYATLDREGIAEGVRRLGRALKGLLALV fold5_WT_idx002511 test +glycolate O=Cc1ccccc1 MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPWQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNYSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP fold5_MD_idx002515 test +glycolate CC(=O)C(=O)[O-] MHVATSVIEDQPLRATPAEGETLYEFSQSPLLERQSRQESNARSYPRRIPLALKKARGLLVEDVEGRTFIDCLAGAGTLALGHNHPVVIEAIRQVLADELPLHTLDLTTPVKDQFVQDLFGLLPPALAAEAKIQFCGPTGTDAVEAALKLVRTATGRSTILSFQGGYHGMSQGALGLMGNLGPKKPLGAVLSTGVQFLPYPYDYRCPFGLGGEAGVKANLHYLENLLNDPEGGVQLPAAVIVEVVQGEGGVVPADLDWLRGLRRITEQAGVALIVDEIQSGFARTGRMFAFEHAGIVPDVVVLSKAIGGSLPLAVVVYREWLDKWQPGAHAGTFRGNQMAMAAGSAVMRYLKEHDLAAHAAAMGERLAEHLRILQRDYPQLGDIRGRGLMLGVEIVDPQGEADALGHPPTDGALASRVQRECLRRGLILELGGRHGSVVRFLPPLIIGAEQIDEVARRFARALGAALAG fold5_WT_idx002516 test +glyoxylate CC(=O)C(C)=O MELFLAGRRVLVTGAGKGIGRGTVQALHATGARVVAVSRTQADLDSLVRECPGIEPVCVDLGDWEATERALGSVGPVDLLVNNAAVALLQPFLEVTKEAFDRSFEVDLRAVIQVSQIVARGLIARGVPGAIVNVSSQCSQRAVTNHSVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTSMGQATWSDPHKAKTMLNRIPLGKFAEVEHVVNAILFLLSDRSGMTTGSTLPVEGGFWAC fold5_MD_idx002520 test +glyoxylate C[S+](CCC(=O)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MTTDDLAFDQRHIWHPYTSMTSPLPVYPVVSAEGCELILSDGRRLVDGMSSWWAAIHGYNHPQLNAAMKSQIDAMSHVMFGGITHAPAIELCRKLVAMTPQPLECVFLADSGSVAVEVAMKMALQYWQAKGEARQRFLTFRNGYHGDTFGAMSVCDPDNSMHSLWKGYLPENLFAPAPQSRMDGEWDERDMVGFARLMAAHRHEIAAVIIEPIVQGAGGMRMYHPEWLKRIRKICDREGILLIADEIATGFGRTGKLFACEHAEIAPDILCLGKALTGGTMTLSATLTTREVAETISNGEAGCFMHGPTFMGNPLACAAANASLAILESGDWQQQVADIEVQLREQLAPARDAEMVADVRVLGAIGVVETTHPVNMAALQKFFVEQGVWIRPFGKLIYLMPPYIILPQQLQRLTAAVNRAVQDETFFCQ fold5_WT_idx002521 test +beta-d-glucose C[C@@H](O)[C@H](N)C(=O)O MILVTGSSGQIGTELVPYLAEKYGKKNVIASDIVQRDTGGIKFITLDVSNRDEIDRAVEKYSIDAIFHLAGILSAKGEKDPALAYKVNMNGTYNILEAAKQHRVEKVVIPSTAGVFGPETPKNKVPSITITRPRTMYGVTKIAAELLGQYYYEKFGLDVRSLRYPGIISYKAEPTAGTTDYAVEIFYYAVKREKYKCYLAPNRALPMMYMPDALKALVDLYEADRDKLVLRNGYNVTAYTFTPSELYSKIKERIPEFEIEYKEDFRDKIAATWPESLDSSEASNEWGFSIEYDLDRTIDDMIDHISEKLGIEGKHAL fold5_MD_idx002540 test +beta-d-glucose N[C@@H](CCC(=O)O)C(=O)O MSSTHQLVSSMISSSSSTFLAPSNFNLRTRNACLPMAKRVNTCKCVATPQEKIEYKTKVSRNSNMSKLQAGYLFPEIARRRSAHLLKYPDAQVISLGIGDTTEPIPEVITSAMAKKAHELSTIEGYSGYGAEQGAKPLRAAIAKTFYGGLGIGDDDVFVSDGAKCDISRLQVMFGSNVTIAVQDPSYPAYVDSSVIMGQTGQFNTDVQKYGNIEYMRCTPENGFFPDLSTVGRTDIIFFCSPNNPTGAAATREQLTQLVEFAKKNGSIIVYDSAYAMYMSDDNPRSIFEIPGAEEVAMETASFSKYAGFTGVRLGWTVIPKKLLYSDGFPVAKDFNRIICTCFNGASNISQAGALACLTPEGLEAMHKVIGFYKENTNIIIDTFTSLGYDVYGGKNAPYVWVHFPNQSSWDVFAEILEKTHVVTTPGSGFGPGGEGFVRVSAFGHRENILEACRRFKQLYK fold5_WT_idx002540 test +beta-d-glucose N=C(O)CC[C@H](N)C(=O)O MKTLSPAVITLLWRQDAAEFYFSRLSHLPWAMLLHSGYADHPYSRFDIVVAEPICTLTTFGKETVVSESEKRTTTTDDPLQVLQQVLDRADIRPTHNEDLPFQGGALGLFGYDLGRRFESLPEIAEQDIVLPDMAVGIYDWALIVDHQRHTVSLLSHNDVNARRAWLESQQFSPQEDFTLTSDWQSNMTREQYGEKFRQVQEYLHSGDCYQVNLAQRFHATYSGDEWQAFLQLNQANRAPFSAFLRLEQGAILSLSPERFILCDNSEIQTRPIKGTLPRLPDPQEDSKQAVKLANSAKDRAENLMIVDLMRNDIGRVAVAGSVKVPELFVVEPFPAVHHLVSTITAQLPEQLHASDLLRAAFPGGSITGAPKVRAMEIIDELEPQRRNAWCGSIGYLSFCGNMDTSITIRTLTAINGQIFCSAGGGIVADSQEEAEYQETFDKVNRILKQLEK fold5_WT_idx002545 test +beta-d-glucose C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O MAQRRPAGKKIPFQKDSFLQQFEKLAQSRKHHVLLESARGGRYSIAGLDPIATVKGKDGITTIKHGDEMLFKEGDPLRAFHSWFKTLETETNHEFPDFQGGAIGFLSYDYARYIENFKMLSLDDLETPDIYFLVFDDIAVYDHQEESLWLITHVNGSDQETADVKLSELEQMWLTELPAVTSREMKPETAGSFAAPFTEDGFSQAVEKIKQYIASGDVFQVNLSIRQSQSLSVHPYQIYKTLREVNPSPYMAYLETPDFQIICGSPELLVSKKGKLLETRPIAGTRSRGKTNEEDEALANELIHNEKERAEHVMLVDLERNDLGRVSRYGSVRVNEFMAIEKYSHVMHIVSNVQGELQDGYDAVDIIHAVFPGGTITGAPKVRTMEIIEELEPTRRGLYTGSIGWFGYNHDLQFNIVIRTIYATGGQAFMQSGAGVVIDSVPKHEYKESFKKAFAMQRALELSEEETKIR fold5_WT_idx002546 test +beta-d-glucose C[C@@H](O)[C@H](N)C(=O)O MILVTGALGQIGTELVLALQEKYGNDKIIASDLKEPENYHCKFEKCDIRDIETYERINNENKIEIVYHLAAILSAAGEKNPELCHDVNYNGLENVLKTAKKYNQKLFCPSSIAVFGPDVPKEMTPQNVELNPKTVYGITKVKGEELCDTYFKEHGIDVRGIRYPGLISWKHKPSGGATDYAVEMYFDAVESGKYECFVNRNTRLPMMFMDDAIRATLELMDAPLDSLNYHSNYNLSSMSFSAEELEKEISAHVDFNCLYKPDYRQDIADTWPISINDDDARKDWGWEPKFDISKMTEEMITNLRRLNE fold5_MD_idx002547 test +2-deoxy-d-glucose N[C@H](COP(=O)(O)O)Cc1cnc[nH]1 MNPLDLIAKRAYPYETEKRDKTYLALNENPFPFPEDLVDEVFRRLNSDALRIYYDSPDEELIEKILSYLDTDFLSKNNVSVGNGADEIIYVMMLMFDRSVFFPPTYSCYRIFAKAVGAKFLEVPLTKDLRIPEVNVGEGDVVFIPNPNNPTGHVFEREEIERILKTGAFVALDEAYYEFHGESYVDFLKKYENLAVIRTFSKAFSLAAQRVGYVVASEKFIDAYNRVRLPFNVSYVSQMFAKVALDHREIFEERTKFIVEERERMKSALREMGYRITDSRGNFVFVFMEKEEKERLLEHLRTKNVAVRSFREGVRITIGKREENDMILRELEVFK fold5_WT_idx002551 test +d-mannose C[N+](C)(C)CC(O)CC(=O)[O-] MSFITKAACVGGGVIGGAWVARFALAGIDVKIFDPHPEAERIIGEVMANAERAYAMLTMAPLPPKGKLTFCKSIEEAVEGADWIQESVPERLELKRGVITKIDAAARPDALIGSSTSGLLPSDLQSEMHHPERMFVAHPCNPVYLLPLVELVGGKKTSKATIERAMQGVEQIGMKGVVIAKEIEAFVGDRLLEALWREALWLIQDDICHTETLDNVMRYSFGMRWAQMGLFETYRIAGGEAGMRHFLAQFGPCLKWPWTKFTDVVDLDDALVEKIGAQSDAQAAGRSIRELERIRDENLVGIMHALKSGNGGEGWGAGKLLADFEAKLWANARKPEADLGDVKPLRILDTKVSAAWVDYNGHMTEHRYLQVFGDTSDGVLRLIGVDLDYVRDGHSYYTVETHIRNLGDEASGEALYSTCQILSSDEKRLHIFSTIYNAATNEAVATAEQMMLHVDSKAGKAVAAPEAVLSKLRAITEAHAQLQTPDGAGRFVGQKRA fold5_MD_idx002552 test +2,4-hexadien-1-ol Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MQEIIDQFAIDKEKMEIIVSKLLEEMENGLQDKPSTLQMLPTYAPIPTGKEVGTFMGIDVGGTNLRVLLLEIPEPGVRGELKSVECIMPKTSTTVDQFFGFIAQKIKEFVENNNLKEKEIKAGLTFSFAVEQIAIDKGIQQSWSKGWDVKESIGKDIVEIFHNQLAKINVNNIRIVAFINDTVGTFANLAYDDASCGMGLIFGTGTNGCYIEKTSNFAASKLKSVYKEDYMIVNTEWGGLQFPELGLNRFDDMINDVSVNKDQQRYEKMISGIYMGWLARLAIRELIEKKVIFERYADAEVFSNSPDDTQFNDKKKYSSRHTEIVEDTSPELSRVDTILKSLGVNDSTLEERKILKAITEAVVKRAAYLSAAATVALYRKMVPYMKERTTAGIDGTVYEKSVPFKRFYLEAIRLLQPKENFTCQLSKDGSGLGAVIVAAAVACKH fold5_WT_idx002564 test +d-galactose OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MIASHLLAYFFTELNHDQVQKVDQYLYHMRLSDETLLEISKRFRKEMEKGLGATTHPTAAVKMLPTFVRSTPDGTEHGEFLALDLGGTNFRVLWVKVTDNGLQKVEMENQIYAIPEDIMRGSGTQLFDHIAECLANFMDKLQIKDKKLPLGFTFSFPCHQTKLDESFLVSWTKGFKSSGVEGRDVVALIRKAIQRRGDFDIDIVAVVNDTVGTMMTCGYDDHNCEIGLIVGTGSNACYMEEMRHIDMVEGDEGRMCINMEWGAFGDDGSLNDIRTEFDQEIDMGSLNPGKQLFEKMISGMYMGELVRLILVKMAKEELLFGGKLSPELLNTGRFETKDISDIEGEKDGIRKAREVLMRLGLDPTQEDCVATHRICQIVSTRSASLCAATLAAVLQRIKENKGEERLRSTIGVDGSVYKKHPHFAKRLHKTVRRLVPGCDVRFLRSEDGSGKGAAMVTAVAYRLADQHRARQKTLEHLQLSHDQLLEVKRRMKVEMERGLSKETHASAPVKMLPTYVCATPDGTEKGDFLALDLGGTNFRVLLVRVRNGKWGGVEMHNKIYAIPQEVMHGTGDELFDHIVQCIADFLEYMGMKGVSLPLGFTFSFPCQQNSLDESILLKWTKGFKASGCEGEDVVTLLKEAIHRREEFDLDVVAVVNDTVGTMMTCGFEDPHCEVGLIVGTGSNACYMEEMRNVELVEGEEGRMCVNMEWGAFGDNGCLDDFRTEFDVAVDELSLNPGKQRFEKMISGMYLGEIVRNILIDFTKRGLLFRGRISERLKTRGIFETKFLSQIESDCLALLQVRAILQHLGLESTCDDSIIVKEVCTVVARRAAQLCGAGMAAVVDRIRENRGLDALKVTVGVDGTLYKLHPHFAKVMHETVKDLAPKCDVSFLQSEDGSGKGAALITAVACRIREAGQR fold5_WT_idx002569 test +d-galactose Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MQSQDSCYGVAFRSIITNDEALFKKTIHFYHTLGFATVKDFNKFKHGENSLLSSGTSQDSLREVWLESFKLSEVDASGFRIPQQEATNKAQSQGALLKIRLVMSAPIDETFDTNETATITYFSTDLNKIVEKFPKQAEKLSDTLVFLKDPMGNNITFSGLANATDSAPTSKDAFLEATSEDEIISRASSDASDLLRQTLGSSQKKKKIAVMTSGGDSPGMNAAVRAVVRTGIHFGCDVFAVYEGYEGLLRGGKYLKKMAWEDVRGWLSEGGTLIGTARSMEFRKREGRRQAAGNLISQGIDALVVCGGDGSLTGADLFRHEWPSLVDELVAEGRFTKEEVAPYKNLSIVGLVGSIDNDMSGTDSTIGAYSALERICEMVDYIDATAKSHSRAFVVEVMGRHCGWLALMAGIATGADYIFIPERAVPHGKWQDELKEVCQRHRSKGRRNNTIIVAEGALDDQLNPVTANDVKDALIELGLDTKVTILGHVQRGGTAVAHDRWLATLQGVDAVKAVLEFTPETPSPLIGILENKIIRMPLVESVKLTKSVATAIENKDFDKAISLRDTEFIELYENFLSTTVKDDGSELLPVSDRLNIGIVHVGAPSAALNAATRAATLYCLSHGHKPYAIMNGFSGLIQTGEVKELSWIDVENWHNLGGSEIGTNRSVASEDLGTIAYYFQKNKLDGLIILGGFEGFRSLKQLRDGRTQHPIFNIPMCLIPATVSNNVPGTEYSLGVDTCLNALVNYTDDIKQSASATRRRVFVCEVQGGHSGYIASFTGLITGAVSVYTPEKKIDLASIREDITLLKENFRHDKGENRNGKLLVRNEQASSVYSTQLLADIISEASKGKFGVRTAIPGHVQQGGVPSSKDRVTASRFAVKCIKFIEQWNKKNEASPNTDAKVLRFKFDTHGEKVPTVEHEDDSAAVICVNGSHVSFKPIANLWENETNVELRKGFEVHWAEYNKIGDILSGRLKLRAEVAALAAENK fold5_WT_idx002575 test +d-galactose O=C1C(=O)c2ccccc2-c2ccccc21 MEGGLGRAVCLLTGASRGFGRTLAPLLASLLSPGSVLVLSARNDEALRQLEAELGAERSGLRVVRVPADLGAEAGLQQLLGALRELPRPKGLQRLLLINNAGSLGDVSKGFVDLSDSTQVNNYWALNLTSMLCLTSSVLKAFPDSPGLNRTVVNISSLCALQPFKGWALYCAGKAARDMLFQVLALEEPNVRVLNYAPGPLDTDGQQLARETSVDPDMRKGLQELKAKGKLVDCKVSAQKLLSLLEKDEFKSGAHVDFYDK fold5_MD_idx002577 test +d-galactose N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 MKRIGVLTSGGDSPGMNAAIRSVVRKAIYHGVEVYGVYHGYAGLIAGNIKKLEVGDVGDIIHRGGTILYTARCPEFKTEEGQKKGIEQLKKHGIEGLVVIGGDGSYQGAKKLTEHGFPCVGVPGTIDNDIPGTDFTIGFDTALNTVIDAIDKIRDTATSHERTYVIEVMGRHAGDIALWSGLAGGAETILIPEADYDMNDVIARLKRGHERGKKHSIIIVAEGVGSGVDFGRQIQEATGFETRVTVLGHVQRGGSPTAFDRVLASRLGARAVELLLEGKGGRCVGIQNNQLVDHDIAEALANKHTIDQRMYALSKELSI fold5_WT_idx002578 test +d-galactose N=c1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2[nH]1 MNTAPFIAIEGPIGAGKTTLATMLSQKFGFPMINEIVEDNPYLDKFYDNIKEWSFQLEMFFLCHRYKQLEDTSDHFLKKGQPVIADYHIYKNVIFAERTLSPHQLEKYKKIYHLLTDDLPKPNFIIYIKASLPTLLHRIEKRGRPFEKKIETSYLEQLISDYEVAIKQLQEADPELTVLTVDGDSKDFVLNKSDFERIAAHVKELIV fold5_WT_idx002585 test +d-galactose C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C MFNSDNLRLDGKCAIITGAGAGIGKEIAITFATAGASVVVSDINADAANHVVDEIQQLGGQAFACRCDITSEQELSALADFAISKLGKVDILVNNAGGGGPKPFDMPMADFRRAYELNVFSFFHLSQLVAPEMEKNGGGVILTITSMAAENKNINMTSYASSRAAASHLVRNMAFDLGEKNIRVNGIAPGAILTDALKSVITPEIEQKMLQHTPIRRLGQPQDIANAALFLCSPAASWVSGQILTVSGGGVQELN fold5_MD_idx002590 test +d-galactose C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C MFNSDNLRLDGKCAIITGAGAGIGKEIAITFATAGASVVVSDINADAANHVVDEIQQLGGQAFACRCDITSEQELSALADFAISKLGKVDILVNNAGGGGPKPFDMPMADFRRAYELNVFSFFHLSQLVAPEMEKNGGGVILTITAMAAENKNINMTSYASSKAAASHLVRNMAFDLGEKNIRVNGIAPGAILTDALKSVITPEIEQKMLQHTPIRRLGQPQDIANAALFLCSPAASWVSGQILTVSGGGVQELN fold5_MD_idx002592 test +d-galactose C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C MKRLEGKVAIVTSSTRGIGRASAEALAKEGALVYLAARSEELANEVIADIKKQGGVAKFVYFNAREEETYTSMVEKVAEAEGRIDILVNNYGGTNVNLDKNLTAGDTDEFFRILKDNVQSVYLPAKAAIPHMEKVGGGSIVNISTIGSVVPDISRIAYCVSKSAINSLTQNIALQYARKNIRCNAVLPGLIGTRAALENMTDEFRDSFLGHVPLNRVGRPEDIANAVLYYASDDSGYVTGMIHEVAGGFALGTPLYSEYSPR fold5_MD_idx002594 test +d-galactose N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKRLEGKVAIVTSSAAGIGRASAEALAKEGALVYLAARSEELANEVIADIKKQGGVAKFVYFNAREEETYTSMVEKVAEAEGRIDILVNNYGGTNVNLDKNLTAGDTDEFFRILKDNVQSVYLPAKAAIPHMEKVGGGSIVNISTIGSVVPDISRIAYCVSKSAINSLTQNIALQYARKNIRCNAVLPGLIGTAAALENMTDEFRDSFLGHVPLNRVGRPEDIANAVLYYASDDSGYVTGMIHEVAGGFALGTPQYSEYCPR fold5_MD_idx002595 test +d-galactose Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MKIVIAPDSYKESLSASEVAQAIEKGFREIFPDAQYVSVPVADGGEGTVEAMIAATQGAERHAWVTGPLGEKVNASWGISGDGKTAFIEMAAASGLELVPAEKRDPLVTTSRGTGELILQALESGATNIIIGIGGSATNDGGAGMVQALGAKLCDANGNEIGFGGGSLNTLNDIDISGLDPRLKDCVIRVACDVTNPLVGDNGASRIFGPQKGASEAMIVELDNNLSHYAEVIKKALHVDVKDVPGAGAAGGMGAALMAFLGAELKSGIEIVTTALNLEEHIHDCTLVITGEGRIDSQSIHGKVPIGVANVAKKYHKPVIGIAGSLTDDVGVVHQHGIDAVFSVLTSIGTLDEAFRGAYDNICRASRNIAATLAIGMRNAG fold5_WT_idx002601 test +mandelate N[C@@H](CCC(O)=N[C@@H](CSN=O)C(O)=NCC(=O)O)C(=O)O MSSGIHVALVTGGNKGIGLAIVRDLCRLFSGDVVLTARDVTRGQAAVQQLQAEGLSPRFHQLDIDDLQSIRALRDFLRKEYGGLDVLVNNAGIAFKVADPTPFHIQAEVTMKTNFFGTRDVCTELLPLIKPQGRVVNVSSIMSVRALKSCSPELQQKFRSETITEEELVGLMNKFVEDTKKGVHQKEGWPSSAYGVTKIGVTVLSRIHARKLSEQRKGDKILLNACSPGWVRTDMAGPKATKSPEEGAETPVYLALLPPDAEGPHGQFVSEKRVEQW fold5_MD_idx002614 test +catechol Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)nc1O MYETYHSGWIECITGSMFSGKSEELIRRLRRGIYAKQKVVVFKPAIDDRYHKEKVVSHNGNAIEAINISKASEIMTHDLTNVDVIGIDEVQFFDDEIVSIVEKLSADGHRVIVAGLDMDFRGEPFEPMPKLMAVSEQVTKLQAVCAVCGSSSSRTQRLINGKPAKIDDPIILVGANESYEPRCRAHHIVAPSDNNKEEL fold5_WT_idx002627 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) N=c1nc(O)c2ncn(COC(CO)CO)c2[nH]1 MASYPCHQHASAFDQAARSRGHSNRRTALRPRRQQEATEVRLEQKMPTLLRVYIDGPHGMGKTTTTQLLVALGSRDDIVYVPEPMTYWQVLGASETIANIYTTQHRLDQGEISAGDAAVVMTSAQITMGMPYAVTDAVLAPHVGGEAGSSHAPPPALTLIFDRHPIAALLCYPAARYLMGSMTPQAVLAFVALIPPTLPGTNIVLGALPEDRHIDRLAKRQRPGERLDLAMLAAIRRVYGLLANTVRYLQGGGSWWEDWGQLSGTAVPPQGAEPQSNAGPRPHIGDTLFTLFRAPELLAPNGDLYNVFAWALDVLAKRLRPMHVFILDYDQSPAGCRDALLQLTSGMVQTHVTTPGSIPTICDLARTFAREMGEAN fold5_WT_idx002631 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MKFAVSSKGDQVSDTLKSKIQAYLLDFDMELDENEPEIVISVGGDGTLLYAFHRYSDRLDKTAFVGVHTGHLGFYADWVPHEIEKLVLAIAKTPYHTVEYPLLEVIVTYHENEREERYLALNECTIKSIEGSLVADVEIKGQLFETFRGDGLCLSTPSGSTAYNKALGGAIIHPSIRAIQLAEMASINNRVFRTVGSPLLLPSHHDCMIKPRNEVDFQVTIDHLTLLHKDVKSIRCQVASEKVRFARFRPFPFWKRVQDSFIGKGE fold5_WT_idx002636 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MNNHFKCIGIVGHPRHPTALTTHEMLYRWLCTKGYEVIVEQQIAHELQLKNVKTGTLAEIGQLADLAVVVGGDGNMLGAARTLARYDIKVIGINRGNLGFLTDLDPDNAQQQLADVLEGHYISEKRFLLEAQVCQQDCQKRISTAINEVVLHPGKVAHMIEFEVYIDEIFAFSQRSDGLIISTPTGSTAYSLSAGGPILTPSLDAITLVPMFPHTLSARPLVINSSSTIRLRFSHRRNDLEISCDSQIALPIQEGEDVLIRRCDYHLNLIHPKDYSYFNTLSTKLGWSKKLF fold5_WT_idx002638 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) COc1cc(/C=C/C=O)ccc1O MDMEQGCKTAHGWAARDASGHLSPYSFSARIQGDADVTIKVLFCGICHTDLHVIKNEWGNAMYPVVPGHEVVGVVTDVGHGVTKFKAGDTVGVGYFVDSCRTCESCSTGHENYCPDLVLTSNGVDHHHHGATTKGGFSDVLVVSQDFVVRVPESLPLDGAAPLLCAGVTVYSPMAQYALNEPGKHLGVVGLGGLGHMAVKFAKAFGMTVTVISSSPGKRDEALGRLGADAFLVSHDAAQMKAAAATLDGIIDTVSAGHQIVPLLALLKPMGQMVVVGAPSTPLELPAYAIITGGKRVAGNFVGSVADCQAMLDFAGEHGVTADIEVVQMDYVNTAIERLEKNDVRYRFVIDVAGSKMEETVA fold5_MD_idx002647 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) COc1cc(/C=C/C=O)ccc1O MDMEQGCKTAHGWAARDASGHLSPYSFSARIQGDADVTIKVLFCGICHTDLHVIKNEWGNAMYPVVPGHEVVGVVTDVGHGVTKFKAGDTVGVGYFVDSCRTCESCSTGHENYCPDLVWTSNGVDHHHHGATTKGGFSDVLVVSQDFVVRVPESLPLDGAAPLLCAGVTVYSPMAQYALNEPGKHLGVVGLGGLGHMAVKFAKAFGMTVTVISSSPGKRDEALGRLGADAFLVSHDAAQMKAAAATLDGIIDTVSAGHQIVPLLALLKPMGQMVVVGAPSTPLELPAYAIITGGKRVAGNFVGSVADCQAMLDFAGEHGVTADIEVVQMDYVNTAIERLEKNDVRYRFVIDVAGSKMEETVA fold5_MD_idx002648 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) COc1cc(/C=C/C=O)cc(OC)c1O MDMEQGCKTAHGWAARDASGHLSPYSFSARIQGDADVTIKVLFCGICHTDLHVIKNEWGNAMYPVVPGHEVVGVVTDVGHGVTKFKAGDTVGVGVFVDSCRTCESCSTGHENYCPDLVLTSNGVDHHHHGATTKGGFSDVLVVSQDFVVRVPESLPLDGAAPLLCAGVTVYSPMAQYALNEPGKHLGVVGLGGLGHMAVKFAKAFGMTVTVISSSPGKRDEALGRLGADAFLVSHDAAQMKAAAATLDGIIDTVSAGHQIVPLLALLKPMGQMVVVGAPSTPLELPAYAIITGGKRVAGNGVGSVADCQAMLDFAGEHGVTADIEVVQMDYVNTAIERLEKNDVRYRFVIDVAGSKMEETVA fold5_MD_idx002649 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSYRMFDYLVPNVNFFGPNAISVVGERCQLLGGKKALLVTGKGLRAIKDGAVDKTLHYLREAGIEVAIFDGVEPNPKDTNVRDGLAVFRREQCDIIVTVGGGSPHDCGKGIGIAATHEGDLYQYAGIETLTNPLPPIVAVNTTAGTASEVTRHCVLTNTETKVKFVIVSWRNLPSVSINDPLLMIGKPAALTAATGMDALTHAVEAYISKDANPVTDAAAMQAIRLIARNLRQAVALGSNLQAREYMAYASLLAGMAFNNANLGYVHAMAHQLGGLYDMPHGVANAVLLPHVARYNLIANPEKFADIAELMGENITGLSTLDAAEKAIAAITRLSMDIGIPQHLRDLGVKETDFPYMAEMALKDGNAFSNPRKGNEQEIAAIFRQAF fold5_MD_idx002651 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=C([O-])[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O MLNRLLVTGAAGGVGSAIRPHLGTLAHEVRLSDIVDLGAAEAHEEIVACDLADARAVHDLVKDCDGIIHLGGVSVERPWNDILQANILGAYNLYEAARKHGVKRVVFASSNHVTGFYPRTTRIDTEVPRRPDSLYGLSKCFGEDLASLYYHKFDIETACVRIGSCFPKPKDVRMIATWLSVDDFMRLMKRAFVAPKLGCTVVYGASANTESWWDNDKSAFLGWVPQDSSEIWREEIEQQAGEIDPNDPAVIYQGGKFVAAGHPDDAE fold5_MD_idx002658 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) N[C@@H](CC=O)C(=O)O MVKVYAPASSANMSVGFDVLGAAVTPVDGALLGDVVTVEAAETFSLNNLGRFADKLPSEPRENIVYQCWERFCQELGKQIPVAMTLEKNMPIGSGLGSSACSVVAALMAMNEHCGKPLNDTRLLALMGELEGRISGSIHYDNVAPCFLGGMQLMIEENDIISQQVPGFDEWLWVLAYPGIKVSTAEARAILPAQYRRQDCIAHGRHLAGFIHACYSRQPELAAKLMKDVIAEPYRERLLPGFRQARQAVAEIGAVASGISGSGPTLFALCDKPETAQRVADWLGKNYLQNQEGFVHICRLDTAGARVLEN fold5_WT_idx002660 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) CCCCOC(=O)[C@@H](N)CCO MVKVYAPASSANMSVGFDVLGAAVTPVDGALLGDVVTVEAAETFSLNNLGRFADKLPSEPRENIVYQCWERFCQELGKQIPVAMTLEKNMPIGSGLGSSACSVVAALMAMNEHCGKPLNDTRLLALMGELEGRISGSIHYDNVAPCFLGGMQLMIEENDIISQQVPGFDEWLWVLAYPGIKVSTAEARAILPAQYRRQDCIAHGRHLAGFIHACYSRQPELAAKLMKDVIAEPYRERLLPGFRQARQAVAEIGAVASGISGSGPTLFALCDKPETAQRVADWLGKNYLQNQEGFVHICRLDTAGARVLEN fold5_WT_idx002663 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2O MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRFGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY fold5_MD_idx002682 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSLKEKTQSLFANAFGYPATHTIQAPGRVNLIGEHTDYNDGFVLPCAIDYQTVISCAPRDDRKVRVMAADYENQLDEFSLDAPIVAHENYQWANYVRGVVKHLQLRNNSFGGVDMVISGNVPQGAGLSSSASLEVAVGTVLQQLYHLPLDGAQIALNGQEAENQFVGCNCGIMDQLISALGKKDHALLIDCRSLGTKAVSMPKGVAVVIINSNFKRTLVGSEYNTRREQCETGARFFQQPALRDVTIEEFNAVAHELDPIVAKRVRHILTENARTVEAASALEQGDLKRMGELMAESHASMRDDFEITVPQIDTLVEIVKAVIGDKGGVRMTGGGFGGCIVALIPEELVPAVQQAVAEQYEAKTGIKETFYVCKPSQGAGQC fold5_WT_idx002683 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MTTLAIDIGGTKLAAALIGADGQIRDRRELPTPASQTPEALRDALSALVSPLQAHAQRVAIASTGIIRDGSLLALNPHNLGGLLHFPLVKTLEQLTNLPTIAINDAQAAAWAEFQALDGDITDMVFITVSTGVGGGVVSGCKLLTGPGGLAGHIGHTLADPHGPVCGCGRTGCVEAIASGRGIAAAAQGELAGADAKTIFTRAGQGDEQAQQLIHRSARTLARLIADIKATTDCQCVVVGGSVGLAEGYLALVETYLAQEPAAFHVDLLAAHYRHDAGLLGAALLAQGEKL fold5_WT_idx002684 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MNNYGIPQNAIITIAGTVGVGKSTLTQALADKLNFKTSFENVEHNPYLDKFYSDFERWSFHLQIYFLAERFKEQKRMFEYGGGFVQDRSIYEDVDIFAKMHEEEGTMSKEDFKTYSDLFNAMVMTPYFPKPDVMIYLECNYDEVIDRIIERGREMEINTDPEYWKKLFKRYDDWINSFNACPVVRININEYDIHKDPESLNPMINKIARIIQTYRQVDTR fold5_WT_idx002690 test +syringaldazine C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYPPWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY fold5_MD_idx002696 test +syringaldazine O=P([O-])([O-])OP(=O)([O-])[O-] MSLSALHKYRLQYKPVLPKHIADIDNITIEEGAKTQSAVNQKELSELFKHTYGLPICNIVAGKNADIHRVIRCGFILSGGPAAGGHNVVAGLFDGLMKGNKENKLYGFRCGAGGILSNDYIEITAELVDKHRNTGGFDLVGSGRTKIETEEQFATAFKHITALKLNAMVVVGGDDSNTNAALLAEYFAAHGSDCVFVGVPKTIDGDLKNQYIETSFGFDTACKTYSELIGNIQRDAISSRKYWHFIKVMGRSASHIALEAALETQPTYCIISEEVEDKKMTVSQIASEIADIVIERHKKGLNFGVVLIPEGLVEFIPEVKALIKELNNLLAHKKEEYSKITEFSAQKAFVCENISESCAATFKNLPDNIAKQLLLDRDPHGNVNVSAIETESFVSGIVKAEIVKRGIKVPFTPVHHFFGYEGRCAFPSNFDSTYCYALGYTAFILLALKKTGQICCISGLQKPAEEWICGGVPLTIMMNMEQRNGEMKPVIKKALVEIEGKPFKFYQSKRAQWASAEDFVFPGAIQYFGPSEVCDQPTKTLLLEQN fold5_WT_idx002697 test +syringaldazine NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O MAKMRISPELKKLIEKYRCVKDTEGMSPAKVYKLVGENENLYLKMTDSRYKGTTYDVEREKDMMLWLEGKLPVPKVLHFERHDGWSNLLMSEADGVLCSEEYEDEQSPEKIIELYAECIRLFHSIDISDCPYTNSLDSRLAELDYLLNNDLADVDCENWEEDTPFKDPRELYDFLKTEKPEEELVFSHGDLGDSNIFVKDGKVSGFIDLGRSGRADKWYDIAFCVRSIREDIGEEQYVELFFDLLGIKPDWEKIKYYILLDELF fold5_WT_idx002701 test +syringaldazine C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)CC[C@@H]12 MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTNRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY fold5_MD_idx002701 test +syringaldazine Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSDVAIVKEGWLHKRGEYIKTWRPRYFLLKNDGTFIGYKERPQDVDQREAPLNNFSVAQCQLMKTERPRPNTFIIRCLQWTTVIERTFHVETPEEREEWTTAIQTVADGLKKQEEEEMDFRSGSPSDNSGAEEMEVSLAKPKHRVTMNEFEYLKLLGKGTFGKVILVKEKATGRYYAMKILKKEVIVAKDEVAHTLTENRVLQNSRHPFLTALKYSFQTHDRLCFVMEYANGGELFFHLSRERVFSEDRARFYGAEIVSALDYLHSEKNVVYRDLKLENLMLDKDGHIKITDFGLCKEGIKDGATMKTFCGTPEYLAPEVLEDNDYGRAVDWWGLGVVMYEMMCGRLPFYNQDHEKLFELILMEEIRFPRTLGPEAKSLLSGLLKKDPKQRLGGGSEDAKEIMQHRFFAGIVWQHVYEKKLSPPFKPQVTSETDTRYFDEEFTAQMITITPPDQDDSMECVDSERRPHFPQFSYSASGTA fold5_WT_idx002707 test +syringaldazine Cc1[nH]c(=N)[nH]c(=N)c1OCCCOc1cc(Cl)c(Cl)cc1Cl MQSTANYLWHTDDLLGQGATASVYKARNKKSGELVAVKVFNTTSYLRPREVQVREFEVLRKLNHQNIVKLFAVEETGGSRQKVLVMEYCSSGSLLSVLESPENAFGLPEDEFLVVLRCVVAGMNHLRENGIVHRDIKPGNIMRLVGEEGQSIYKLTDFGAARELDDDEKFVSVYGTEEYLHPDMYERAVLRKPQQKAFGVTVDLWSIGVTLYHAATGSLPFIPFGGPRRNKEIMYRITTEKPAGAIAGAQRRENGPLEWSYTLPITCQLSLGLQSQLVPILANILEVEQAKCWGFDQFFAETSDILQRVVVHVFSLSQAVLHHIYIHAHNTIAIFQEAVHKQTSVAPRHQEYLFEGHLCVLEPSVSAQHIAHTTASSPLTLFSTAIPKGLAFRDPALDVPKFVPKVDLQADYNTAKGVLGAGYQALRLARALLDGQELMFRGLHWVMEVLQATCRRTLEVARTSLLYLSSSLGTERFSSVAGTPEIQELKAAAELRSRLRTLAEVLSRCSQNITETQESLSSLNRELVKSRDQVHEDRSIQQIQCCLDKMNFIYKQFKKSRMRPGLGYNEEQIHKLDKVNFSHLAKRLLQVFQEECVQKYQASLVTHGKRMRVVHETRNHLRLVGCSVAACNTEAQGVQESLSKLLEELSHQLLQDRAKGAQASPPPIAPYPSPTRKDLLLHMQELCEGMKLLASDLLDNNRIIERLNRVPAPPDV fold5_WT_idx002711 test +syringaldazine Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV fold5_WT_idx002723 test +syringaldazine CO MTHLNIANRVDSFFIPCVTLFGPGCVRETGVRARSLGARKALIVTDAGLHKMGLSEVVAGHIREAGLQAVIFPGAEPNPTDVNVHDGVKLFEREECDFIVSLGGGSSHDCAKGIGLVTAGGGHIRDYEGIDKSTVPMTPLISINTTAGTAAEMTRFCIITNSSNHVKMVIVDWRCTPLIAIDDPSLMVAMPPALTAATGMDALTHAIEAYVSTAATPITDACAEKAIVLIAEWLPKAVANGDSMEARAAMCYAQYLAGMAFNNASLGYVHAMAHQLGGFYNLPHGVCNAILLPHVSEFNLIAAPERYARIAELLGENIGGLSAHDAAKAAVSAIRTLSTSIGIPAGLAGLGVKADDHEVMASNAQKDACMLTNPRKATLAQVMAIFAAAM fold5_MD_idx002724 test +2,6-dimethoxyphenol O=C(O)C1(O)C[C@@H](O)C(O)[C@H](O)C1 MAASSTNARLTNPPRLLSKPRLSPTSVANLRFPAADFSTRFFADSSSPRLRSVPFPVVFSDQRRRRSMEPSNVYVASNSTEMEIGSHDIVKNPSLICAPVMADSIDKMVIETSKAHELGADLVEIRLDWLKDFNPLEDLKTIIKKSPLPTLFTYRPKWEGGQYEGDENERRDVLRLAMELGADYIDVELQVASEFIKSIDGKKPGKFKVIVSSHNYQNTPSVEDLDGLVARIQQTGADIVKIATTAVDIADVARMFHITSKAQVPTIGLVMGERGLMSRILCSKFGGYLTFGTLDSSKVSAPGQPTIKDLLDLYNFRRIGPDTKVYGIIGKPVSHSKSPIVHNQAFKSVDFNGVYVHLLVDNLVSFLQAYSSSDFAGFSCGIPHKEAALQCCDEVDPLAKSIGAVNTILRRKSDGKLLGYNTDCIGSISAIEDGLRSSGDPSSVPSSSSPLASKTVVVIGAGGAGKALAYGAKEKGAKVVIANRTYERALELAEAIGGKALSLTDLDNYHPEDGMVLANTTSMGMQPNVEETPISKDALKHYALVFDAVYTPRITRLLREAEESGAITVSGSEMFVRQAYEQFEIFTGLPAPKELYWQIMSKY fold5_MD_idx002742 test +2,6-dimethoxyphenol Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MFRLRDFEYYNRTVFLRVDLNSPMSNGKIISDARFRAVLPTIKYLIESGAKVVVGTHQGKPYSEEYSTTEEHARILSELLNMHVEYVEDIFGKYARERIKAMKPGEVIVLENLRFSAEEVKNATIEECEKTFFVRKLSQVIDLVVNDAFAAAHRSQPSLVGFARIKPMIMGFLMEKEVDALTKAYESEEKPRVYVLGGAKVDDSLKVAENVLRKEKADLILTGGLVGQLFTLAKGFDLGRENIKFLEKKGILKYVDWAEKILDEFYPYVRTPVDFAIDFKGERVEIDLLSDEKRLFDEYPILDIGSRTVEKYREILLKARIIVANGPMGVFEREEFAVGTIGVFKAIGESPAFSVIGGGHSIASIYKYNITGISHISTGGGAMLTFFAGEKLPVLEALKISYEKFSNLLS fold5_WT_idx002748 test +2,6-dimethoxyphenol O=C(O)[C@H](O)COP(=O)(O)O MGFTKKSLDQIDVKDKRVFMRVDFNVPMEKGKITNTKRIDATIPSIQYCLDHGCKAVVLASHLGRPDGHVVPELTLKPVAEKLEEILKHKVIFLNDCVGEEVIKACANPAPGSVILLENVRFHPEEEGSSIVDGKKVKADPEKVKEFREQLTKLGDVYVNDAFGTVHRAHSTMVGVNLSPKVSGFLVKKELGYFAKAFDHINRPYLGILGGAKVADKIPIINNFLEKVDQLIICGGMAYTFLAASKNMKIGKSLFDASKVEMCKELLAKAEAKKVEILLPFDFVACDKFGEDANTQICTLEEGIPEGWEGVDCGPKTSALWREKILAAKTIMWNGPCGVFEIDKFSAGTKALCEAVAAATQAGVLTIVGGGDTPTALKKFGLDKQVSHISTGGGASLELLQGLPLPGVANLDDAE fold5_WT_idx002755 test +catechol O=C(OP(=O)(O)O)[C@H](O)COP(=O)(O)O MSLSSKLSVQDLDLKDKRVFIRVDFNVPLDGKKITSNQRIVAALPTIKYVLEHHPRYVVLASHLGRPNGERNEKYSLAPVAKELQSLLGKDVTFLNDCVGPEVEAAVKASAPGSVILLENLRYHIEEEGSRKVDGQKVKASKEDVQKFRHELSSLADVYINDAFGTAHRAHSSMVGFDLPQRAAGFLLEKELKYFGKALENPTRPFLAILGGAKVADKIQLIDNLLDKVDSIIIGGGMAFTFKKVLENTEIGDSIFDKAGAEIVPKLMEKAKAKGVEVVLPVDFIIADAFSADANTKTVTDKEGIPAGWQGLDNGPESRKLFAATVAKAKTIVWNGPPGVFEFEKFAAGTKALLDEVVKSSAAGNTVIIGGGDTATVAKKYGVTDKISHVSTGGGASLELLEGKELPGVAFLSEKK fold5_WT_idx002760 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MPFGNTHNKYKLNYKSEEEYPDLSKHNNHMAKVLTPDLYKKLRDKETPSGFTLDDVIQTGVDNPGHPFIMTVGCVAGDEESYTVFKDLFDPIIQDRHGGFKPTDKHKTDLNHENLKGGDDLDPHYVLSSRVRTGRSIKGYTLPPHCSRGERRAVEKLSVEALNSLTGEFKGKYYPLKSMTEQEQQQLIDDHFLFDKPVSPLLLASGMARDWPDARGIWHNDNKSFLVWVNEEDHLRVISMEKGGNMKEVFRRFCVGLQKIEEIFKKAGHPFMWNEHLGYVLTCPSNLGTGLRGGVHVKLAHLSKHPKFEEILTRLRLQKRGTGGVDTAAVGSVFDISNADRLGSSEVEQVQLVVDGVKLMVEMEKKLEKGQSIDDMIPAQK fold5_WT_idx002770 test +syringaldazine O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1 MAASSTNARLTNPPRLLSKPRLSPTSVANLRFPAADFSTRFFADSSSPRLRSVPFPVVFSDQRRRRSMEPSNVYVASNSTEMEIGSHDIVKNPSLICAPVMADSIDKMVIETSKAHELGADLVEIRLDWLKDFNPLEDLKTIIKKSPLPTLFTYRPKWEGGQYEGDENERRDVLRLAMELGADYIDVELQVASEFIKSIDGKKPGKFKVIVSSHNYQNTPSVEDLDGLVARIQQTGADIVKIATTAVDIADVARMFHITSKAQVPTIGLVMGERGLMSRILCSKFGGYLTFGTLDSSKVSAPGQPTIKDLLDLYNFRRIGPDTKVYGIIGKPVSHSKSPIVHNQAFKSVDFNGVYVHLLVDNLVSFLQAYSSSDFAGFSCTIPHKEAALQCCDEVDPLAKSIGAVNAILRRKSDGKLLGYNTDCIGSISAIEDGLRSSGDPSSVPSSSSPLASKTVVVIGAGGAGKALAYGAKEKGAKVVIANRTYERALELAEAIGGKALSLTDLDNYHPEDGMVLANTTSMGMQPNVEETPISKDALKHYALVFDAVYTPRITRLLREAEESGAITVSGSEMFVRQAYEQFEIFTGLPAPKELYWQIMSKY fold5_MD_idx002774 test +syringaldazine N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MKKVERFEVPRTIIFGPGALEKTPEVIPPSGRVLIITGKASARKYAERVAELLKQNCEIISYDQVELEKPGFDLVIGIGGGRPLDMAKVYSYIHKKPFVAIPTSASHDGIASPYVSFSLTQRFSKYGKISSSPVAIIADTSIILSAPSRLLKAGIGDLLGKIIAVRDWQLAHRLKGEEYSEYAAHLSLTSYKIAVGNAQKIKNFIREEDVRVLVKALIGCGVAMGIAGSSRPCSGSEHLFAHAIEVRVEKEDEVVHGELVALGTIIMAYLHGINWRRIKRIADIIGLPTSLRQANIDVDLALEALTTAHTLRPDRYTILGDGLSREAAKRALEDVELI fold5_MD_idx002776 test +2,6-dimethoxyphenol N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1 MSRLSAAVVAIDGPAGTGKSSVSRRLARELGARFLDTGAMYRIVTLAVLRAGADPSDIAAVETIASTVQMSLGYDPDGDSCYLAGEDVSVEIRGDAVTRAVSAVSSVPAVRTRLVELQRTMAEGPGSIVVEGRDIGTVVFPDAPVKIFLTASAETRARRRNAQNVAAGLADDYDGVLADVRRRDHLDSTRAVSPLQAAGDAVIVDTSDMTEAEVVAHLLELVTRRSEAVR fold5_WT_idx002786 test +syringaldazine Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MLIAIEGVDGAGKRTLVEKLSGAFRAAGRSVATLAFPRYGQSVAADIAAEALHGEHGDLASSVYAMATLFALDRAGAVHTIQGLCRGYDVVILDRYVASNAAYSAARLHENAAGKAAAWVQRIEFARLGLPKPDWQVLLAVSAELAGERSRGRAQRDPGRARDNYERDAELQQRTGAVYAELAAQGWGGRWLVVGADVDPGRLAATLAPPDVPS fold5_WT_idx002796 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MRGLLVGRMQPFHRGHLQVIKSILEEVDELIICIGSAQLSHSIRDPFTAGERVMMLTKALSENGIPASRYYIIPVQDIECNALWVGHIKMLTPPFDRVYSGNPLVQRLFSEDGYEVTAPPLFYRDRYSGTEVRRRMLDDGDWRSLLPESVVEVIDEINGVERIKHLAKKEVSELGGIS fold5_WT_idx002800 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]([n+]3cccc(C(=O)O)c3)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O MTETTKTHVILLACGSFNPITKGHIQMFERARDYLHKTGRFIVIGGIVSPVHDSYGKQGLVSSRHRLIMCQLAVQNSDWIRVDPWECYQDTWQTTCSVLEHHRDLMKRVTGCILSNVNTPSMTPVIGQPQNETPQPIYQNSNVATKPTAAKILGKVGESLSRICCVRPPVERFTFVDENANLGTVMRYEEIELRILLLCGSDLLESFCIPGLWNEADMEVIVGDFGIVVVPRDAADTDRIMNHSSILRKYKNNIMVVKDDINHPMSVVSSTKSRLALQHGDGHVVDYLSQPVIDYILKSQLYINASG fold5_WT_idx002808 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=C(O)C(=O)Cc1ccccc1 MKIIAYAVRDDERPFFDTWMKENPDVEVKLVPELLTEDNVDLAKGFDGADVYQQKDYTAEVLNKLADEGVKNISLRNVGVDNLDVPTVKARGLNISNVPAYSPNAIAELSVTQLMQLLRQTPMFNKKLAKQDFRWAPDIAKELNTMTVGVIGTGRIGRAAIDIFKGFGAKVIGYDVYRNAELEKEGMYVDTLDELYAQADVITLHVPALKDNYHMLNADAFSKMKDGAYILNFARGTLIDSEDLIKALDSGKVAGAALVTYEYETKIFNKDLEGQTIDDKVFMNLFNRDNVLITPHTASYTETAVHNMVHVSMNSNKQFIETGKADTQVKFD fold5_MD_idx002809 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=C(O)C(=O)CO MKIIAYAVRDDERPFFDTWMKENPDVEVKLVPELLTEDNVDLAKGFDGADVAQQKDYTAEVLNKLADEGVKNISLRNVGVDNLDVPTVKARGLNISNVPAYSPNAIAELSVTQLMQLLRQTPMFNKKLAKQDFRWAPDIAKELNTMTVGVIGTGRIGRAAIDIFKGFGAKVIGYDVYRNAELEKEGMYVDTLDELYAQADVITLHVPALKDNYHMLNADAFSKMKDGAYILNFARGTLIDSEDLIKALDSGKVAGAALVTYEYETKIFNKDLEGQTIDDKVFMNLFNRDNVLITPHTAFYTETAVHNMVHVSMNSNKQFIETGKADTQVKFD fold5_MD_idx002811 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) [Mg+2] MPFPVTTQGSQQTQPPQKHYGITSPISLAAPKETDCLLTQKLVETLKPFGVFEEEEELQRRILILGKLNNLVKEWIREISESKNLPQSVIENVGGKIFTFGSYRLGVHTKGADIDALCVAPRHVDRSDFFTSFYDKLKLQEEVKDLRAVEEAFVPVIKLCFDGIEIDILFARLALQTIPEDLDLRDDSLLKNLDIRCIRSLNGCRVTDEILHLVPNIDNFRLTLRAIKLWAKRHNIYSNILGFLGGVSWAMLVARTCQLYPNAIASTLVHKFFLVFSKWEWPNPVLLKQPEECNLNLPVWDPRVNPSDRYHLMPIITPAYPQQNSTYNVSVSTRMVMVEEFKQGLAITDEILLSKAEWSKLFEAPNFFQKYKHYIVLLASAPTEKQRLEWVGLVESKIRILVGSLEKNEFITLAHVNPQSFPAPKENPDKEEFRTMWVIGLVFKKTENSENLSVDLTYDIQSFTDTVYRQAINSKMFEVDMKIAAMHVKRKQLHQLLPSHVLQKKKKHSTEGVKLTPLNDSSLDLSMDSDNSMSVPSPTSAMKTSPLNSSGSSQGRNSPAPAVTAASVTNIQATEVSLPQINSSESSGGTSSESIPQTATQPAISSPPKPTVSRVVSSTRLVNPPPRPSGNAAAKIPNPIVGVKRTSSPHKEESPKKTKTEEDETSEDANCLALSGHDKTETKEQLDTETSTTQSETIQTATSLLASQKTSSTDLSDIPALPANPIPVIKNSIKLRLNR fold5_WT_idx002816 test +syringaldazine O=C(O)C(O)COP(=O)(O)O MAASIGALKSSPSSNNCINERRNDSTRAVSSRNLSFSSSHLAGDKLMPVSSLRSQGVRFNVRRSPMIVSPKAVSDSQNSQTCLDPDASRSVLGIILGGGAGTRLYPLTKKRAKPAVPLGANYRLIDIPVSNCLNSNISKIYVLTQFNSASLNRHLSRAYASNMGGYKNEGFVEVLAAQQSPENPDWFQGTADAVRQYLWLFEEHTVLEYLILAGDHLYRMDYEKFIQAHRETDADITVAALPMDEKRATAFGLMKIDEEGRIIEFAEKPQGEQLQAMKVDTTILGLDDKRAKEMPFIASMGIYVISKDVMLNLLRDKFPGANDFGSEVIPGATSLGMRVQAYLYDGYWEDIGTIEAFYNANLGITKKPVPDFSFYDRSAPIYTQPRYLPPSKMLDADVTDSVIGEGCVIKNCKIHHSVVGLRSCISEGAIIEDSLLMGADYYETDADRKLLAAKGSVPIGIGKNCHIKRAIIDKNARIGDNVKIINKDNVQEAARETDGYFIKSGIVTVIKDALIPSGIII fold5_WT_idx002829 test +syringaldazine CCC(=O)C(=O)[O-] MKIIAYAVRDDERPFFDTWMKENPDVEVKLVPELLTEDNVDLAKGFDGADVLQQKDYTAEVLNKLADEGVKNISLRNVGVDNLDVPTVKARGLNISNVPAYSPNAIAELSVTQLMQLLRQTPMFNKKLAKQDFRWAPDIAKELNTMTVGVIGTGRIGRAAIDIFKGFGAKVIGYDVYRNAELEKEGMYVDTLDELYAQADVITLHVPALKDNYHMLNADAFSKMKDGAYILNFARGTLIDSEDLIKALDSGKVAGAALVTYEYETKIFNKDLEGQTIDDKVFMNLFNRDNVLITPHTAFYTETAVHNMVHVSMNSNKQFIETGKADTQVKFD fold5_MD_idx002829 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=C(O)CC(=O)C(=O)O MKIIAYAVRDDERPFFDTWMKENPDVEVKLVPELLTEDNVDLAKGFDGADVRQQKDYTAEVLNKLADEGVKNISLRNVGVDNLDVPTVKARGLNISNVPAYSPNAIAELSVTQLMQLLRQTPMFNKKLAKQDFRWAPDIAKELNTMTVGVIGTGRIGRAAIDIFKGFGAKVIGYDVYRNAELEKEGMYVDTLDELYAQADVITLHVPALKDNYHMLNADAFSKMKDGAYILNFARGTLIDSEDLIKALDSGKVAGAALVTYEYETKIFNKDLEGQTIDDKVFMNLFNRDNVLITPHTAFYTETAVHNMVHVSMNSNKQFIETGKADTQVKFD fold5_MD_idx002835 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=C(O)C(=O)Cc1ccccc1 MKIIAYGIRDDEKPYLDEWVTKNHIEVKAVPDLLDSSNIDLAKDYDGVVAAQQKPYTADLFDKMHEFGIHAFSLRNVGVDNVPADALKKNDIKISNVPAYSPRAIAELSVTQLLALLRKIPEFEYKMAHGDYRWEPDIGLELNQMTVGVIGTGRIGRAAIDIFKGFGAKVIAYDVFRNPALEKEGMYVDTLEELYQQANVITLHVPALKDNYHMLDEKAFGQMQDGTFILNFARGTLIDTPALLKALDSGKVAGAALDTYENEVGIFDVDHGDQPIDDPVFNDLMSRRNVMITPHAAFYTRPAVKNMVQIALDNNRDLIEKNSSKNEVKFD fold5_MD_idx002843 test +2,6-dimethoxyphenol CC(C)C(=O)C(=O)O MKIIAYGIRDDEKPYLDEWVTKNHIEVKAVPDLLDSSNIDLAKDYDGVVAFQQKPYTADLFDKMHEFGIHAFSLRNVGVDNVPADALKKNDIKISNVPAYSPRAIAELSVTQLLALLRKIPEFEYKMAHGDYRWEPDIGLELNQMTVGVIGTGRIGRAAIDIFKGFGAKVIAYDVFRNPALEKEGMYVDTLEELYQQANVITLHVPALKDNYHMLDEKAFGQMQDGTFILNFARGTLIDTPALLKALDSGKVAGAALDTYENEVGIFDVDHGDQPIDDPVFNDLMSRRNVMITPHAAFYTRPAVKNMVQIALDNNRDLIEKNSSKNEVKFD fold5_MD_idx002844 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=C(O)CC(C(=O)O)C(O)C(=O)O MYRVAVIPGDGIGPEVIDGAVRVLKAVTGRVRFEYYEGGVDVFQECGSPIREEDLEEIRRSDAVLFGATTTPFDLPGYRSPILTLRKELGLYANLRIIPDLRTGREIVIVRENSEGLYFGIGAVVNGRAVDVRLITREGAERIARFAVEQAKARGSFITFVHKANVLTGDKFFRRIVREVAGEEGVEVRDAIIDSFTIKLVRNPWEHGVILSENLFGDILSDLATVHAGSIGIVPSGNYGDGIALFEPVHGSAPDIAGKGIANPIGAILSGAMLLDYLGLDGSLIRAAVRGYVVNGELTPDMGGRARTEDVVRGIIGEIEDLLSMDEVWRDEIRLSRLESDISRMAG fold5_MD_idx002856 test +syringaldazine CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS MIYGIGLDITELKRIASMAGRQKRFAERILTRSELDQYYELSEKRKNEFLAGRFAAKEAFSKAFGTGIGRQLSFQDIEIRKDQNGKPYIICTKLSQAAVHVSITHTKEYAAAQVVIERLSS fold5_WT_idx002882 test +syringaldazine CC(=O)CC(=O)[O-] MLKGKVAVVTGSTSGIGLGIATALAAQGADIVLNGFGDAAEIEKVRAGLAAQHGVKVLYDGADLSKGEAVRGLVDNAVRQMGRIDILVNNAGIQHTALIEDFPTEKWDAILALNLSAVFHGTAAALPHMKKQGFGRIINIASAHGLVASANKSAYVAAKHGVVGFTKVTALETAGQGITANAICPGWVRSPLVEKQISALAEKNGVDQETAARELLSEKQPSLQFVTPEQLGGTAVFLASDAAAQITGTTVSVDGGWTAR fold5_MD_idx002882 test +o2 [Mg+2] MAYRFIKWFEELSKNDVPLVGGKGANLGEMTNAGIPVPPGFCVTAEAYKYFVENVKVSKEDVKRILGEKVNKGTISEVLAQAPDEPRPLQDWIMDIISKTDVDDSKMLQENTEAIRTLIKSLDMPSEIAEEIKQAYKELSQRFGQEEVYVAVRSSATAEDLPEASFAGQQETYLDVLGADDVIDKVKRCWASLWTARATFYRAKQGFDHSKVYLSAVVQKMVNSEKSGVMFTANPVTNNRNEIMINASWGLGEAVVSGAVTPDEYIVEKGTWKIKEKVIAKKEVMVIRNPETGRGTVMVKVAEYLGPEWVEKQVLTDEQIIEVAKMGQKIEDHYGWPQDIEWAYDKDDGKLYIVQSRPITTLKEEATAEEAEEVEEAEVILKGLGASPGIGAGRVVVIFDASEIDKVKEGDILVTTMTNPDMVPAMKRAAAIVTDEGGRTSHAAIVSRELGIPCVVGTKEATKKLKTGMYVTVDGTRGLVYKGIVKSLVKKKEEAKAEGGQVVVAGAPLVTGTMVKVNVSMPEVAERAAATGADGVGLLRAEHMILSIGQHPIKFIKEGKEEELVEKLAEGIEKVAAAFYPRPVWYRTLDAPTNEFREMPGGEDEPEERNPMLGWRGIRRGLDQPELLRAEFKAIKKVVEKGYNNIGVMLPLVSHPEQIREAKRIAREVGLEPHKDVAWGVMIEVPAAAIIIEDLIKEGIDFVSFGTNDLTQYTLAIDRDNERVAKLYDETHPAVLKLIKHVIKVCKRYGVETSICGQAGSDPKMARILVRLGIDSISANPDAVQLIRQVVAQEERKLMLEAARKQLFEEEEEEELF fold5_WT_idx002893 test +cu2+ O=S([O-])(O)=S MSQSISSSTKAEEVVSVDVSQAKTLLQSGHQYLDVRTQDEFRRGHCEAAKIVNIPYMLNTPQGRVKNQEFLEQVSSLLNPADDILVGCQSGARSLKATTELVAAGYKKVRNVGGGYLAWVDHSFPINTEEEEPSAN fold5_WT_idx002897 test +cu2+ CCCC(=O)Oc1ccc([N+](=O)[O-])cc1 MWLLPLVLTSLASSATWAGQPASPPVVDTAQGRVLGKYVSLEGLAQPVAVFLGVPFAKPPLGSLRFAPPQPAEPWSFVKNTTSYPPMCCQDPVVEQMTSDLFTNGKERLTLEFSEDCLYLNIYTPADLTKRGRLPVMVWIHGGGLVLGGAPMYDGVVLAAHENVVVVAIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALHWVQENIANFGGDPGSVTIFGESAGGESVSVLVLSPLAKNLFHRAISESGVALTVALVRKDMKAAAKQIAVLAGCKTTTSAVFVHCLRQKSEDELLDLTLKMKFLTLDFHGDQRESHPFLPTVVDGVLLPKMPEEILAEKDFNTVPYIVGINKQEFGWLLPTMMGFPLSEGKLDQKTATSLLWKSYPIANIPEELTPVATDKYLGGTDDPVKKKDLFLDLMGDVVFGVPSVTVARQHRDAGAPTYMYEFQYRPSFSSDKKPKTVIGDHGDEIFSVFGFPLLKGDAPEEEVSLSKTVMKFWANFARSGNPNGEGLPHWPMYDQEEGYLQIGVNTQAAKRLKGEEVAFWNDLLSKEAAKKPPKIKHAEL fold5_WT_idx002929 test +cu2+ CC(=O)Oc1ccc([N+](=O)[O-])cc1 MWLLPLVLTSLASSATWAGQPASPPVVDTAQGRVLGKYVSLEGLAQPVAVFLGVPFAKPPLGSLRFAPPQPAEPWSFVKNTTSYPPMCCQDPVVEQMTSDLFTNGKERLTLEFSEDCLYLNIYTPADLTKRGRLPVMVWIHGGGLVLGGAPMYDGVVLAAHENVVVVAIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALHWVQENIANFGGDPGSVTIFGESAGGESVSVLVLSPLAKNLFHRAISESGVALTVALVRKDMKAAAKQIAVLAGCKTTTSAVFVHCLRQKSEDELLDLTLKMKFLTLDFHGDQRESHPFLPTVVDGVLLPKMPEEILAEKDFNTVPYIVGINKQEFGWLLPTMMGFPLSEGKLDQKTATSLLWKSYPIANIPEELTPVATDKYLGGTDDPVKKKDLFLDLMGDVVFGVPSVTVARQHRDAGAPTYMYEFQYRPSFSSDKKPKTVIGDHGDEIFSVFGFPLLKGDAPEEEVSLSKTVMKFWANFARSGNPNGEGLPHWPMYDQEEGYLQIGVNTQAAKRLKGEEVAFWNDLLSKEAAKKPPKIKHAEL fold5_WT_idx002930 test +syringaldazine CCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1 MKIVPPKPFFFEAGERAVLLLHGFTGNSADVRMLGRFLESKGYTCHAPIYKGHGVPPEELVHTGPDDWWQDVMNGYEFLKNKGYEKIAVAGLSLGGVFSLKLGYTVPIEGIVTMCAPMYIKSEETMYEGVLEYAREYKKREGKSEEQIEQEMEKFKQTPMKTLKALQELIADVRDHLDLIYAPTFVVQARHDEMINPDSANIIYNEIESPVKQIKWYEQSGHVITLDQEKDQLHEDIYAFLESLDW fold5_WT_idx002933 test +2,6-dimethoxyphenol OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O MKAIIVKPPNAGVQVKDVDEKKLDSYGKIKIRTIYNGICGADREIVNGKLTLSTLPKGKDFLVLGHEAIGVVEESYHGFSQGDLVMPVNRRGCGICRNCLVGRPDFCETGEFGEAGIHKMDGFMREWWYDDPKYLVKIPKSIEDIGILAQPLADIEKSIEEILEVQKRVPVWTCDDGTLNCRKVLVVGTGPIGVLFTLLFRTYGLEVWMANRREPTEVEQTVIEETKTNYYNSSNGYDKLKDSVGKFDVIIDATGADVNILGNVIPLLGRNGVLGLFGFSTSGSVPLDYKTLQEIVHTNKTIIGLVNGQKPHFQQAVVHLASWKTLYPKAAKMLITKTVSINDEKELLKVLREKEHGEIKIRILWE fold5_MD_idx002949 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MTKIALIGSGQIGAIVGELCLLENLGDLILYDVVPGIPQGKALDLKHFSTILGVNRNILGTNQIEDIKDADIIVITAGVQRKEGMTREDLIGVNGKIMKSVAESVKLHCSKAFVICVSNPLDIMVNVFHKFSNLPHEKICGMAGILDTSRYCSLIADKLKVSAEDVNAVILGGHGDLMVPLQAYTSVNGVPLSEFVKKNMISQNEIQEIIQKTRNMGAEIIKLAKASAAFAPAAAITKMIKSYLYNENNLFTCAVYLNGHYNCSNLFVGSTAKINNKGAHPVEFPLTKEEQDLYTESIASVQSNTQKAFDLIK fold5_MD_idx002954 test +reactive black 5 O=C(OCc1ccccc1)C1OC(O)[C@@H](O)C(O)[C@@H]1O MKSAAYLAALAAVLPAYVNAQAQEWGQCGGIGWTGATTCVSGTVCTVLNPYYSQCLPGTATTAPPPPPPPPTSVSSSSSSSTSSAPPSGPSGTSPTCSVASTIPGFSNAALPNPFVFNDGSPVQSKADFTCRQQQILALIQGYEAGALPGPPQSVTASFSKSGSTGTLSITVTDNGKSISFAPTISIPSGTPPANGWPLVIAFEGGSIPIPAGIAKLTYSNSDMAQQTDTSSRGKGLFYNLYGSGATASAMTAWAWGVSRIIDALEKTPSAQINTQRIAVTGCSRDGKGALMAGALEPRIALTIPQESGSGGDTCWRLSKAESDQGHQVQTATEIVTENVWFSTNFNNYVNNLNVLPYDHHMLMALVAPRALVSFENTDYTWLSPMSAWGCVNAAHTVFSALGVADHHGFAQVGGHAHCAWPDSLTPSLNAFFNRFLLDQNVDTNVFTTNNQFGGATWTQSSWINWSTPTLS fold5_WT_idx002961 test +2,6-dimethoxyphenol CCCCCCCCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1 MESQVRGGTRWKRFAVVMVPSVAATAAIGVALAQGALAASFSVSGQSFKVTAQELNGTGFSQYGAIDQGYTLSGEKTAHPVAVSVFDTARIQKMCQSVVTPNIPLLGSVSLTLTAGDSADPEKQVNAKNLYIDVEDLGADAEFTNIDIGVAGKDISQGPGMKAGEVQKKQANPYGFAQQAEKAKLTDVKQTAWATTAGTFKLPGLKMKLQTGTHECY fold5_WT_idx002966 test +2,6-dimethoxyphenol [Ca+2] MAKLIALTLLGMGLALFRNHQSSYQTRLNALREVQPVELPNCNLVKGIETGSEDLEILPNGLAFISSGLKYPGIKSFNPNSPGKILLMDLNEEDPTVLELGITGSKFDVSSFNPHGISTFTDEDNAMYLLVVNHPDAKSTVELFKFQEEEKSLLHLKTIRHKLLPNLNDIVAVGPEHFYGTNDHYFLDPYLQSWEMYLGLAWSYVVYYSPSEVRVVAEGFDFANGINISPDGKYVYIAELLAHKIHVYEKHANWTLTPLKSLDFNTLVDNISVDPETGDLWVGCHPNGMKIFFYDSENPPASEVLRIQNILTEEPKVTQVYAENGTVLQGSTVASVYKGKLLIGTVFHKALYCEL fold5_WT_idx002971 test +dopamine O=C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H]1O MAAPAPRLISVFSSPQELGASLAQLVVQQAACCLADAGARFTLGLSGGSLVSMLARELPAAAAPAGPASLARWTLGFCDERLVPFEHAESTYGLYRTHLLSKLPIFDSQVITINPALPVEEAAEDYAKKLRQAFQGDSIPVFDLLILGVGPDGHTCSLFPDHPLLQEREKIVAPISDSPKPPPQRVTLTLPVLNAARTVIYVATGEGKAAILKRILEDKEENPLPAALVQPSAGKLCWFLDEAAARLLTVPFEKHSTL fold5_WT_idx002973 test +h2o2 N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKEAIAEKRADWRKATENGFKVGTYEELIPQADLVINLTPDKVHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG fold5_MD_idx002983 test +nadh N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKESIAEKDADWRKATENGFKVGTYEELIPQADLVINLTPDKVHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKGITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKREGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLEPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG fold5_MD_idx002988 test +h2o2 N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAVTMYYEDDVEVSALAGKQIAVIGYGSQGHAHAQNLRDSGHNVIIGLPHGEDFDKAKEDGFETFEVGEAVAKADVIMVLAPDELQQSIYEEDIKPNLKAGSALGFAHGFNIHFGYIKVPEDVDVFMVAPKAPGHLVRRTYTEGFGTPALFVSHQNASGHAREIAMDWAKGIGCARVGIIETTFKEETEEDLFGEQAVLCGGLTALVEAGFETLTEAGYAGELAYFEVLHEMKLIVDLMYEGGFTKMRQSISNTAEFGDYVTGPRIITDAVKKNMKLVLADIQSGKFAQDFVDDFKAGRPKLTAYREAAKNLEIEKIGAELRKAMPFTQSGDDDAFKIYQ fold5_MD_idx002997 test +h2o2 N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAVTMYYEDDVEVSALAGKQIAVIGYGSQGHAHAQNLRDSGHNVIIGLPHGLDFDKAKKDGFETFEVGEAVAKADVIMVLAPDELQQSIYEEDIKPNLKAGSALGFAHGFNIHFGYIKVPEDVDVFMVAPKAPGHLVRRTYTEGFGTPALFVSHQNASGHAREIAMDWAKGIGCARVGIIESTFKEETEEDLFGEQAVLCGGLTALVEAGFETLTEAGYAGELAYFEVLHEMKLIVDLMYEGGFTKMRQSISNTAEFGDYVTGPRIITDAVKKNMKLVLADIQSGKFAQDFVDDFKAGRPKLTAYREAAKNLEIEKIGAKLRKAMPFTQSGDDDAFKIYQ fold5_MD_idx003000 test +reactive blue 5 N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MNPLEFHRDNFPGNGKIEVIPKVPVNRETLSLAYTPGVAEPSKAIANGADPDEYTVIPNTVAVVTDGSAILGLGDIGPVAGMPVMEGKAVLFKALAGVDAFPILINTKDVDEIVRTVELISPGFGGINLEDISAPRCFEIEERLRERLDIPVFHDDQHGTAVVTLAGLINALKLVGKKFSEIKVAISGAGAAGIAIAKILHSVGVKEIVTVDRKGIIHEGGEDLNPYRREVAEYNVHGIEGGLKEAMEGADVFIGVSAGGIVTPDMVRAMADDAIVFAMANPIPEIMPEEAKRAGARIVATGRSDFPNQINNVLGFPGIFRGALDVKAEDITPSMKLAAAEAIASVVSDDELGEDYIIPSPLHPDVFPKEARAVAEVAMKEGVAGRKVSGEWVEEHTRRLREFYSAFIEPLNEKRKTFSGRGSSP fold5_MD_idx003009 test +prostamide h2 N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MNPLEFHRDNFPGNGKIEVIPKVPVNRETLSLAYTPGVAEPSKAIANGADPDEYTVIPNTVAVVTDGSAILGLGDIGPVAGMPVMEGKAVLFKALAGVDAFPILINTKDVDEIVRTVELISPGFGGINLEDISAPRCFEIEERLRERLDIPVFHDDQHGTAVVTLAGLINALKLVGKKFSEIKVAISGAGAAGIAIAKILHSVGVKEIVTVDRKGIIHEGGEDLNPYKREVAEYNVHGIEGGLKEAMEGADVFIGVSAGGIVTPDMVRAMADDAIVFAMANPIPEIMPEEAKRAGARIVATGRSDFPNQINNVLGFPGIFRGALDVKAEDITPSMKLAAAEAIASVVSDDELGEDYIIPSPLHPDVFPKEARAVAEVAMKEGVAGRKVSGEWVEEHTRRLREFYSAFIEPLNEKRKTFSGRGSSP fold5_MD_idx003010 test +cumene hydroperoxide N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MLSTRTAAVAASASPASPWKLGGRSEGGASCDGCRTYRNTLRRRAAPAKVRALPPRRVDAVAMVSNAETETEKEQEEAAAASEELPVMPWATSVASGYTLLRDPHHNKGLAFTEEERDGHYLRGLLPPAVLSQELQIKKFMNTLRQYQTPLQRYIAMMNLQETDERLFYKLLIDNVVELLPFVYTPTVGEACQKYGSIFGRPQGLYVSLKDKGKVLEVLRNWPHRNIQVICVTDGERILGLGDLGCQGMGIPVGKLALYTALGGVDPSVCLPITIDVGTNNEFLLNDEFYIGLRQKRATGEEYDELIEEFMSAVKQFYGEKVLIQFEDFANHNAFDLLEKYSKSHLVFNDDIQGTASVVLAGLLAALKMVGGTLAEQTYLFLGAGEAGTGIAELIALEISKQTNAPIEECRKKVWLVDSKGLIVDSRKGSLQPFLLPWAHEHEPLKTLYDAVQSIKPTVLIGTSGVGRTFTKEIIEAMSSFNERPIIFSLSNPTSHSECTAEQAYTWSQGRSIFASGSPFAPVEYEGKTFVPGQSNNAYIFPGLGLGLVISGAVRVHEDMLLAASKALADQATQDNFEKGSIFPPFTSIRKISAHIAAAVAGKAYELGLATRLPPPSDLVKYAENCMYTPVYRNYR fold5_MD_idx003012 test +h2o2 N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MLSTRTAAVAASASPASPWKLGGRSEGGASCDGCRTYRNTLRRRAAPAKVRALPPRRVDAVAMVSNAETETEKEQEEAAAASEELPVMPWATSVASGYTLLRDPHHNKGLAFTEEERDGHYLRGLLPPAVLSQELQIKKFMNTLRQYQTPLQRYIAMMNLQETDERLFYKLLIDNVVELLPFVYTPTVGEACQKYGSIFGRPQGLYVSLKDKGKVLEVLRNWPHRNIQVICVTDGERILGLGDLGCQGMGIPVGKLALYTALGGVDPSVALPITIDVGTNNEFLLNDEFYIGLRQKRATGEEYDELIEEFMSAVKQFYGEKVLIQFEDFANHNAFDLLEKYSKSHLVFNDDIQGTASVVLAGLLAALKMVGGTLAEQTYLFLGAGEAGTGIAELIALEISKQTNAPIEECRKKVWLVDSKGLIVDSRKGSLQPFKKPWAHEHEPLKTLYDAVQSIKPTVLIGTSGVGRTFTKEIIEAMSSFNERPIIFSLSNPTSHSECTAEQAYTWSQGRSIFASGSPFAPVEYEGKTFVPGQSNNAYIFPGLGLGLVISGAVRVHEDMLLAASKALADQATQDNFEKGSIFPPFTSIRKISAHIAAAVAGKAYELGLATRLPPPSDLVKYAENCMYTPVYRNYR fold5_MD_idx003014 test +h2o2 N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSIRLPQEGKVIEVVNGSLKIPNEPIVAYIEGDGIGREVIPAAIKVVDKAVETAYKGKRRIVWWKLLAGKEALQKVGKLLPEETVKGIAEVKVALKGPMETPIGTGHRSINVALRKMFDLYANIRPIKYYGVPTVYPYADKVDLIIFRENTEDVYAGIEWEAYSREAQKLREFLKNEFGIEIREDSGITLKPISKFATQRIVRKAIKWAIEKGRKRVTIMHKGNVMKFTEGAFRNWAFEVAEKEFSEYVSIGKPEEGKILVDDKIADNMLQQIILRPWEYDIIVTPNLNGDYLSDAAAALVGGVGMAAGINVGDYIAIAEPVHGTAPKIAGKGIANPSAAILSAALLLEYLGWVEAAELIRASLRKTIEKGKVTPDLARGEKALSTEEFIQEVIKEIEGE fold5_MD_idx003020 test +n-acetyl-l-tryptophanamide CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CC(=O)O MTSMTQSLREVIKAMTKARNFERVLGKITLVSAAPGKVICEMKVEEEHTNAIGTLHGGLTATLVDNISTMALLCTERGAPGVSVDMNITYMSPAKLGEDIVITAHVLKQGKTLAFTSVDLTNKATGKLIAQGRHTKHLGN fold5_WT_idx003026 test +h2o2 CCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MEGKVYHFRVKFGDTDAAGIVFYPNYYKWMDEACHHFLTELGFPTSELIDKKIGFPIVEATCQFKAPLLFADHVFIRTSIRELKDKSFILEHHFIKQGRVIASGHEKRVWANFSNGKLAVCPIPSSVRVAFANIGTCE fold5_WT_idx003035 test +h2o2 N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSYDQIEVPDDGEKITVDEETGELSVPDNPIIPIIHGDGIGTDVGPAAQKVLDAAAEATGRSVSWMRVYAGSSARDKYDENLPEDTVSAIRNHRVAIKGPLTTPVGAGFRSLNVALRKKLDLYANVRPTYHLDGVPSPVKNPSAMDMVTFRENTEDVYAGIEWEAGTDEVQKVKEFVEEEMGADGVIHDGPVGIGIKPITEFGTKRLVREAIEYALENDRPSVTLVHKGNIMKFTEGAFRDWGYELAEEEFGDVTITEDELWEEYDGERPEDKVVVKDRIADNMLQQLLTSTADYDVIATMNLNGDYMSDAAGAQIGGLGIAPGANFGEGLCLAEPVHGSAPKYAGEDKVNPTAMILSGRLMFEYMGWKDAGKLIRDAVEKTISDGDVTYDLERQIEGGNKLATSEYADKVVENIKELA fold5_MD_idx003035 test +h2o2 C[C@@H](O)C(=O)SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O MVLGRGSLCLRSLSVLGAACARRGLGQALLGLSLCHTDFRKNLTVQQDMMKIELLPALTDNYMYLIIDEDTQEAAVVDPVQPQKVIETVKKHRVKLTTVLTTHHHWDHAGGNEKLVKLEPGLKVYGGDDRIGALTHKVTHLSTLEVGSLSVKCLSTPCHTSGHICYFVSKPGSSEPSAVFTGDTLFVAGCGKFYEGTADEMYKALLEVLGRLPPDTKVICGHEYTVNNLKFARHVEPGNTAVQEKLAWAKEKNAIGEPTVPSTLAEEFTYNPFMRVKEKTVQQHAGETDPVTTMRAIRREKDQFKVPRD fold5_WT_idx003041 test +h2o2 N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKSHIGLIGLAVMGQNLALNIARKGYKVSVYDRTAQRTEEFVKNRVTNEEIEPHYDIESFVKSLERPRKIILMVKAGKPVDDTISQLLPHLEPGDLIIDGGNSHYMDTERRFKELSEKGILFLGMGVSGGEYGALHGPSLMPGGSREAYNLVEEILLEIAAKTEDGPCCTYVGERSAGHFVKMVHNGIEYAIMQAIAEVYHIMRDVLSLSSEEMSSIFEEWNRGELSSFLVEITYKILRKKDEETGKPMVDVILDKAEQKGTGKWTSQAALDLGIPTPSINLAVVERVISHFKDIRTRLSKLYNKRRSATQGSEEFLRDLRNSLFFAMFMAFSQGMWLIAEASKEFGYGVSLSEVLRIWKGGCIIRAKLIDTLRRYISNENAYLLENEEVMNLLKGKIDSLKNILKASIENEIPVPVLSSSYNYFMSLTEERLPANLIQAQRDFFGAHTFERVDREGVFHINWEEGEIG fold5_MD_idx003055 test +h2o2 O=P(O)(O)OC[C@H]1O[C@@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O MTDQAAFDTNIVTLTRFVMEEGRKARGTGEMTQLLNSLCTAVKAISTAVRKAGIAHLYGIAGSTNVTGDQVKKLDVLSNDLVINVLKSSFATCVLVSEEDKNAIIVEPEKRGKYVVCFDPLDGSSNIDCLVSIGTIFGIYRKNSTDEPSEKDALQPGRNLVAAGYALYGSATMLVLAMVNGVNCFMLDPAIGEFILVDRDVKIKKKGSIYSINEGYAKEFDPAITEYIQRKKFPPDNSAPYGARYVGSMVADVHRTLVYGGIFMYPANKKSPKGKLRLLYECNPMAYVMEKAGGLATTGKEAVLDIVPTDIHQRAPIILGSPEDVTELLEIYQKHAAK fold5_WT_idx003055 test +h2o2 O=P(O)(O)OC[C@H]1O[C@@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O MDERDALRISREIAGEVRKAIASMPLRERVKDVGMGKDGTPTKAADRVAEDAALEILRKERVTVVTEESGVLGEGDVFVALDPLDGTFNATRGIPVYSVSLCFSYSDKLKDAFFGYVYNLATGDEYYADSSGAYRNGERIEVSDAEELYCNAIIYYPDRKFPFKRMRIFGSAATELCFFADGSFDCFLDIRPGKMLRIYDAAAGVFIAEKAGGKVTELDGESLGNKKFDMQERLNIVAANEKLHPKLLELIK fold5_WT_idx003057 test +h2o2 O=C([O-])COP(=O)([O-])[O-] MNKFEDIRGVAFDLDGTLVDSAPGLAAAVDMALYALELPVAGEERVITWIGNGADVLMERALTWARQERATQRKTMGKPPVDDDIPAEEQVRILRKLFDRYYGEVAEEGTFLFPHVADTLGALQAKGLPLGLVTNKPTPFVAPLLEALDIAKYFSVVIGGDDVQNKKPHPDPLLLVAERMGIAPQQMLFVGDSRNDIQAAKAAGCPSVGLTYGYNYGEAIDLSQPDVIYQSINDLLPALGLPHSENQESKND fold5_WT_idx003058 test +h2o2 N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MHIGLVGLGRMGLNLALNMLDHGHEVRGYEIDKATVDKAAAQGIKGAYSLEELAGQLKTPRLVWLMIPAGKAVDEVIEQLAPLLAPGDIIVDGGNSHYRDTLRRYKFLKEKGIHLVDSGTSGGVEGARHGACCMVGAEDEVFAYLEPLFKDITVPGGYLHTGPPGSGHYVKMVHNGIEYGMMQAIGEGMEVLAGAPFKLDLKEVARVWRHGSVIRGWLMDLMEKALAKDNTLDGIKDIAYSSGEGLWTIEEALRLKVPAPVITAALLMRYRSEQEESFATKVVAALRHEFGGHDVARK fold5_MD_idx003059 test +h2o2 O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O MRKITQAISAVCLLFALNSSAVALASSPSPLNPGTNVARLAEQAPIHWVSVAQIENSLAGRPPMAVGFDIDDTVLFSSPGFWRGKKTFSPESEDYLKNPVFWEKMNNGWDEFSIPKEVARQLIDMHVRRGDAIFFVTGRSPTKTETVSKTLADNFHIPATNMNPVIFAGDKPGQNTKSQWLQDKNIRIFYGDSDNDITAARDVGARGIRILRASNSTYKPLPQAGAFGEEVIVNSEY fold5_WT_idx003061 test +h2o2 N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MQIGLVGLGRMGLNLALNMLDHGHEVIGYDIIRATVDKAAAQGVKGTCSLEEMVGKLVAPRLVWLMIPAGKAVDEVIEQLVPSLAPGDIIVDGGNSHYRDTLRRYKFLKARGIRFADSGTSGGVEGARHGACCMVGAEDEVFAYLEPLFKDITVPGGYLHTGPPGSGHYVKMVHNGIEYGMMQAIGEGMEVLASAPFKLDLKEVARVWRHGSVIRGWLMDLMENALAKDNTLDGIKDIAYSSGEGLWTVEEALRLKVPAPVITAALVMRYRSEQEESFATKVVAALRHEFGGHDVARK fold5_MD_idx003062 test +h2o2 N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MHIGLVGLGRMGLNLALNMLDHGHEVRGYDIIKATVDKAAAQGIKGAYSLEELAGQLKTPRLVWLMIPAGKAVDEVIEQLAPLLAPGDIIVDGGNSHYRDTLRRYKFLKEKGIHLVDSGTSGGVEGARHGACCMVGAEDEVFAYLEPLFKDITVPGGYLHTGPPGSGHYVKMVHNGIEYGMMQAIGEGMEVLAGAPFKLDLKEVARVWRHGSVIRGWLMDLMEKALAKDNTLDGIKDIAYSSGEGLWTIEEALRLKVPAPVITAALLMRYRSEQEESFATKVVAALRHEFGGHDVARK fold5_MD_idx003064 test +h2o2 OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MYKDLEGKVVVITGSSTGLGKSMAIRFATEKAKVVVNYRSKEDEANSVLEEIKKVGGEAIAVKGDVTVESDVINLVQSAIKEFGKLDVMINNAGLENPVSSHEMSLSDWNKVIDTNLTGAFLGSREAIKYFVENDIKGTVINMSSVHEKIPWPLFVHYAASKGGMKLMTKTLALEYAPKGIRVNNIGPGAINTPINAEKFADPEQRADVESMIPMGYIGEPEEIAAVAAWLASSEASYVTGITLFADGGMTLYPSFQAGRG fold5_MD_idx003080 test +h2o2 [Mg+2] MADPWQECMDYAVTLARQAGEVVCEAIKNEMNVMLKSSPVDLVTATDQKVEKMLISSIKEKYPSHSFIGEESVAAGEKSILTDNPTWIIDPIDGTTNFVHRFPFVAVSIGFAVNKKIEFGVVYSCVEGKMYTARKGKGAFCNGQKLQVSQQEDITKSLLVTELGSSRTPETVRMVLSNMEKLFCIPVHGIRSVGTAAVNMCLVATGGADAYYEMGIHCWDVAGAGIIVTEAGGVLMDVTGGPFDLMSRRVIAANNRILAERIAKEIQVIPLQRDDED fold5_WT_idx003086 test +h2o2 N[C@@H](CO)C(=O)O MPNITWCDLPEDVSLWPGLPLSLSGDEVMPLDYHAGRSGWLLYGRGLDKQRLTQYQSKLGAAMVIVAAWCVEDYQVIRLAGSLTARATRLAHEAQLDVAPLGKIPHLRTPGLLVMDMDSTAIQIECIDEIAKLAGTGEMVAEVTERAMRGELDFTASLRSRVATLKGADANILQQVRENLPLMPGLTQLVLKLETLGWKVAIASGGFTFFAEYLRDKLRLTAVVANELEIMDGKFTGNVIGDIVDAQYKAKTLTRLAQEYEIPLAQTVAIGDGANDLPMIKAAGLGIAYHAKPKVNEKAEVTIRHADLMGVFCILSGSLNQK fold5_WT_idx003087 test +h2o2 O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MSGSENRCRFQKEVDKFFDTLRERTLRDHPQELCEYLMENAKKVAAELRGEVCERIPDAVSPELRSRALTIVVLGASGDLAKAKTFPALFQLYCNGMLPRDVNILGYARSTMEDVEKWKKDTLAGFFTRLDERGCHVGNFLRRISYMTGSYDRDEDFARLNERILRMEEAFQGPEKGGNRLFYLALPPSVFVGVCRGLSKGAMQKPELGWVRLIVEKPFGRDTETSEQLSNQLKPLFNERQVFRIDHYLGKEMVQNIIVTRFANRVFSALWNSNSIACVQITFKEKIGTAGRGGYFDSIGIIRDVIQNHLTQILSLLTMEKPRSLSAEDIRDEKVQVLRQVVPANPAECVLGQYTASADGSTPGYLDDPSVPKGSHCPTFAVLRLHVNNDRWHGVPFIIRAGKALEERLLDIRIQFKDEIRPFGESTQRNELVIRAQPSEAMYLKLTAKTPGLLNDTHQTELDLTYERRYDVTLPDAYESLIHEALLGNSTNFVRVDELDAAWRIYTPLLHAIDRGEVKVLPYAAGSCGPEEAQEFIRISGYKTTNGNAYKCSNA fold5_MD_idx003092 test +h2o2 N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)O MAEQVTKSVLFVCLGNICRSPIAEAVFRKLVTDQNISDNWVIDSGAVSDWNVGRSPDPRAVSCLRNHGINTAHKARQVTKEDFVTFDYILCMDESNLRDLNRKSNQVKNCRAKIELLGSYDPQKQLIIEDPYYGNDADFETVYQQCVRCCRAFLEKVR fold5_WT_idx003096 test +h2o2 O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MAEQVALSRTQVCGILREELFQGDAFHQSDTHIFIIMGASGDLAKKKIYPTIWWLFRDGLLPENTFIVGYARSRLTVADIRKQSEPFFKATPEEKLKLEDFFARNSYVAGQYDDAASYQRLNSHMNALHLGSQANRLFYLALPPTVYEAVTKNIHESCMSQIGWNRIIVEKPFGRDLQSSDRLSNHISSLFREDQIYRIDHYLGKEMVQNLMVLRFANRIFGPIWNRDNIACVILTFKEPFGTEGRGGYFDEFGIIRDVMQNHLLQMLCLVAMEKPASTNSDDVRDEKVKVLKCISEVQANNVVLGQYVGNPDGEGEATKGYLDDPTVPRGSTTATFAAVVLYVENERWDGVPFILRCGKALNERKAEVRLQFHDVAGDIFHQQCKRNELVIHVQPNEAVYTKMMTKKPGMFFNPEESELDLTYGNRYKNVKLPDAYERLILDVFCGSQMHFVRSDELREAWRIFTPLLHQIELEKPKPIPYIYGSRGPTEADELMKRVGFQYEGTYKWVNPHKL fold5_MD_idx003098 test +h2o2 N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1 MRAPSMDRAAVARVGAVASASVCALVAGVVLAQYIFTLKRKTGRKTKIIEMMPEFQKSSVRIKNPTRVEEIICGLIKGGAAKLQIITDFDMTLSRFSYKGKRCPTCHNIIDNCKLVTDECRKKLLQLKEKYYAIEVDPVLTVEEKYPYMVEWYTKSHGLLVQQALPKAKLKEIVAESDVMLKEGYENFFDKLQQHSIPVFIFSAGIGDVLEEVIRQAGVYHPNVKVVSNFMDFDETGVLKGFKGELIHVFNKHDGALRNTEYFNQLKDNSNIILLGDSQGDLRMADGVANVEHILKIGYLNDRVDELLEKYMDSYDIVLVQDESLEVANSILQKIL fold5_WT_idx003103 test +h2o2 Cc1ncc(COP(=O)(O)O)c(CN)c1O MARCERLRGAALRDVLGRAQGVLFDCDGVLWNGERAVPGAPELLERLARAGKAALFVSNNSRRARPELALRFARLGFGGLRAEQLFSSALCAARLLRQRLPGPPDAPGAVFVLGGEGLRAELRAAGLRLAGDPSAGDGAAPRVRAVLVGYDEHFSFAKLREACAHLRDPECLLVATDRDPWHPLSDGSRTPGTGSLAAAVETASGRQALVVGKPSPYMFECITENFSIDPARTLMVGDRLETDILFGHRCGMTTVLTLTGVSRLEEAQAYLAAGQHDLVPHYYVESIADLTEGLED fold5_WT_idx003112 test +h2o2 CC(=O)C(=O)[O-] MTKIITSPSKFIQGPDELSRLSAYTERLGKKAFIIADDFVTGLVGKTVEESYAGKETGYQMALFGGECSKPEIERLCEMSKSEEADVVVGIGGGKTLDTAKAVGYYNNIPVIVAPTIASTNAPTSALSVIYKENGEFEEYLMLPLNPTFVIMDTKVIASAPARLLVSGMGDALATYFEARATKRANKTTMAGGRVTEAAIALAKLCYDTQILEGLKAKLAAEKHLVTEAVEKIIEANTYLSGIGFESGGLAAAHAIHNGLTVLEETHHMYHGEKVAFGTLAQLILEDAPKAEIEEVVSFCLSVGLPVTLGDLGVKELNEEKLRKVAELSCAEGETIYNMPFEVTPDLVYAAIVTADSVGRYYKEKWA fold5_MD_idx003119 test +h2o2 OCC(O)CO MTKIITSPSKFIQGPDELSRLSAYTERLGKKAFIIADDFVTGLVGKTVEESYAGKETGYQMALFGGECSKPEIERLCEMSKSEEADVVVGIGGGKTLDTAKAVGYYNNIPVIVAPTIASTNAPTSALSVIYKENGEFEEYLMLPLNPTFVIMDTKVIASAPARLLVSGMGDALATYFEARATKRANKTTMAGGRVTEAAIALAKLCYDTQILEGLKAKLAAEKHLVTEAVEKIIEANTYLSGIGFESGGLAAAHAIHNGLTVLEETHHMYHGEKVAFGTLAQLILEDAPKAEIEEVVSFCLSVGLPVTLGDLGVKELNEEKLRKVAELSCAEGETIYNMPFEVTPDLVYAAIVTADSVGRYYKEKWA fold5_MD_idx003120 test +h2o2 CC(=O)C(=O)[O-] MTKIITSPSKFIQGPDELSRLSAYTERLGKKAFIIADDFVTGLVGKTVEESYAGKETGYQMALFGGECSKPEIERLCEMSKSEEADVVVGIGGGKTLDTAKAVGYYNNIPVIVAPTIASTDAPTSALSVIYKENGEFEEYLMLPLNPTFVIMDTKVIASAPARLLVSGMGDALATYFEARATKRANKTTMAGGRVTEAAIALAKLCYDTQILEGLKAKLAAEKHLVTEAVEKIIEANTYLSGIGSESGGLAAAHAIHNGLTVLEETHHMYHGEKVAFGTLAQLILEDAPKAEIEEVVSFCLSVGLPVTLGDLGVKELNEEKLRKVAELSCAEGETIYNMPFEVTPDLVYAAIVTADSVGRYYKEKWA fold5_MD_idx003125 test +h2o2 CCC(O)CO MTKIITSPSKFIQGPDELSRLSAYTERLGKKAFIIADDFVTGLVGKTVEESYAGKETGYQMALFGGECSKPEIERLCEMSKSEEADVVVGIGGGKTLDTAKAVGYYNNIPVIVAPTIASTDAPTSALSVIYKENGEFEEYLMLPLNPTFVIMDTKVIASAPARLLVSGMGDALATYFEARATKRANKTTMAGGRVTEAAIALAKLCYDTQILEGLKAKLAAEKHLVTEAVEKIIEANTYLSGIGSESGGLAAAHAIHNGLTVLEETHHMYHGEKVAFGTLAQLILEDAPKAEIEEVVSFCLSVGLPVTLGDLGVKELNEEKLRKVAELSCAEGETIYNMPFEVTPDLVYAAIVTADSVGRYYKEKWA fold5_MD_idx003126 test +h2o2 [Ni+2] MKIGIMSDTHDHLPNIRKAIEIFNDENVETVIHCGDFVSLFVIKEFENLNANIIATYGNNDGERCKLKEWLKDINEENIIDDFISVEIDDLKFFITHGHHQSVLEMAIKSGLYDVVIYGHTHERVFEEVDDVLVINPGECCGYLTGIPTIGILDTEKKEYREIVLE fold5_WT_idx003130 test +h2o2 CCCCCCCCCCCCCCCCOCC(O)COP(=O)([O-])OCC[N+](C)(C)C MKGKLLKGVLSLGVGLGALYSGTSAQAEASTNQNDTLKVMTHNVYMLSTNLYPNWGQTERADLIGAADYIKNQDVVILNEVFDNSASDRLLGNLKKEYPNQTAVLGRSSGSEWDKTLGNYSSSTPEDGGVAIVSKWPIAEKIQYVFAKGCGPDNLSNKGFVYTKIKKNDRFVHVIGTHLQAEDSMCGKTSPASVRTNQLKEIQDFIKNKNIPNNEYVLIGGDMNVNKINAENNNDSEYASMFKTLNASVPSYTGHTATWDATTNSIAKYNFPDSPAEYLDYIIASKDHANPSYIENKVLQPKSPQWTVTSWFQKYTYNDYSDDYPVEATISMK fold5_WT_idx003131 test +h2o2 CCCCCCCCCCCCCCCCOCC(O)COP(=O)([O-])OCC[N+](C)(C)C MKGKLLKGVLSFGIGLGVLYGGSSVQADTSTDQNNTLKVMTHNVYMLSTNLYPNWGQSQRADLIGAADYIKNQDVVILNEVFDNSASDRLLGNLKKEYPNQTAVLGRSNGNEWDKTLGSYSSSTPEDGGVAIVSKWPIVEKIQYVFAKGCGPDNLSNKGFVYTKIKKNDRFVHVIGTHLQAEDSMCGKTSPASVRTNQLKEIQDFIKNKNIPNDEYVLFGGDMNVNKINAENNSDSEYASMFKTLHASIPSYTGHTATWDATTNSIAKYNFPDSPAEYLDYIIASKDHANPSFIENKVLQPKSPQWTVTSWLKKYTYDDYSDHYPVAATISMK fold5_WT_idx003132 test +h2o2 CCCCCCCCCCCCCCCCOCC(O)COP(=O)([O-])OCC[N+](C)(C)C MKGKLLKGVLSLGVGLGALYSGTSAQAEASTNQNDTLKVMTHNVYMLSTNLYPNWGQTERADLFGAADYIKNQDVVILNEVFDNSASDRLLGNLKKEYPNQTAVLGRSSGSEWDKTLGNYSSSTPEDGGVAIVSKWPIAEKIQYVFAKGCGPDNLSNKGFVYTKIKKNDRFVHVIGTHLQAEDSMCGKTSPASVRTNQLKEIQDFIKNKNIPNNEYVLIGGDMNVNKINAENNNDSEYASMFKTLNASVPSYTGHTATWDATTNSIAKYNFPDSLAEYLDYIIASKDHANPSYIENKVLQPKSPQWTVTSWFKNIRIMITLIIIQVEATISMK fold5_WT_idx003133 test +h2o2 N=c1nc(O)c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3O)c2[nH]1 MDGNAPEPRYWEKMRLVAEVLKAVEGPIYIATHVDPDGDAIGSSLGLYRALKALGKEAYWVADPPRFLRFLPKEEEYSDPVEKLPPGATLVALDSAEPSRVVGVPVEGFVINIDHHGTNPRFGHLHVVDPSKAATAQMVKDLIDLLGVEWTAEIATPVLTGILTDTGNFRFANTTPEVLRVAAELLGYGVKLAELTDRLQFRPPSYFRLMGQVLSTVAFHFGGLLVTAHLPEDAGAEEDSDDFVGLIRYVEGSVVSVFLRKREEGVKVSIRSRGGVSAQNIALKLGGGGHVPAAGATLKGLDLDQAYERVLEAVREELTRAGYL fold5_WT_idx003139 test +h2o2 OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO MKLNKQNLTQLAPEVKLPAYTLADTRQGIAHIGVGGFHRAHQAYYTDALMNTGEGLDWSICGVGLRSEDRKARDDLAGQDYLFTLYELGDTDDTEVRVIGSISDMLLAEDSAQALIDKLASPEIRIVSLTITEGGYCIDDSNGEFMAHLPQIQHDLAHPSSPKTVFGFICAALTQRRAAGIPAFTVMSCDDLPHNGAVTRKALLAFAALHNAELHDWIKAHVSFPNAMVDRITPMTSTAHRLQLHDEHGIDDAWPVVCEPFVQWVLEDKFVNGRPAWEKVGVQFTDDVTPYEEMKIGLLNGSHLALTYLGFLKGYRFVHETMNDPLFVAYMRAYMDLDVTPNLAPVPGIDLTDYKQTLVDRFSNQAIADQLERVCSDGSSKFPKFTVPTINRLIADGRETERAALVVAAWALYLKGVDENGVSYTIPDPRAEFCQGLVSDDALISQRLLAVEEIFGTAIPNSPEFVAAFERCYGSLRDNGVTTTLKHLLKKPV fold5_MD_idx003162 test +h2o2 OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO MKLNKQNLTQLAPEVKLPAYTLADTRQGIAHIGVGGFHRAHQAYYTDALMNTGEGLDWSICGVGLRSEDRKARDDLAGQDYLFTLYELGDTDDTEVRVIGSISDMLLAEDSAQALIDKLASPEIRIVSLTITEGGYCIDDSNGEFMAHLPQIQHDLAHPSSPKTVFGFICAALTQRRAAGIPAFTVMSCDALPHNGAVTRKALLAFAALHNAELHDWIKAHVSFPNAMVDRITPMTSTAHRLQLHDEHGIDDAWPVVCEPFVQWVLEDKFVNGRPAWEKVGVQFTDDVTPYEEMKIGLLNGSHLALTYLGFLKGYRFVHETMNDPLFVAYMRAYMDLDVTPNLAPVPGIDLTDYKQTLVDRFSNQAIADQLERVCSDGSSKFPKFTVPTINRLIADGRETERAALVVAAWALYLKGVDENGVSYTIPDPRAEFCQGLVSDDALISQRLLAVEEIFGTAIPNSPEFVAAFERCYGSLRDNGVTTTLKHLLKKPV fold5_MD_idx003163 test +h2o2 OC[C@@H](O)[C@@H](O)CO MKLNKQNLTQLAPEVKLPAYTLADTRQGIAHIGVGGFHRAHQAYYTDALMNTGEGLDWSICGVGLRSEDRKARDDLAGQDYLFTLYELGDTDDTEVRVIGSISDMLLAEDSAQALIDKLASPEIRIVSLTITAGGYCIDDSNGEFMAHLPQIQHDLAHPSSPKTVFGFICAALTQRRAAGIPAFTVMSCDNLPHNGAVTRKALLAFAALHNAELHDWIKAHVSFPNAMVDRITPMTSTAHRLQLHDEHGIDDAWPVVCEPFVQWVLEDKFVNGRPAWEKVGVQFTDDVTPYEEMKIGLLNGSHLALTYLGFLKGYRFVHETMNDPLFVAYMRAYMDLDVTPNLAPVPGIDLTDYKQTLVDRFSNQAIADQLERVCSDGSSKFPKFTVPTINRLIADGRETERAALVVAAWALYLKGVDENGVSYTIPDPRAEFCQGLVSDDALISQRLLAVEEIFGTAIPNSPEFVAAFERCYGSLRDNGVTTTLKHLLKKPV fold5_MD_idx003167 test +h2o2 O=CC(=O)O MEVGFLGLGIMGKAMSMNLLKNGFKVTVWNRTLSKCDELVEHGASVCESPAEVIKKCKYTIAMLSDPCAALSVVFDKGGVLEQICEGKGYIDMSTVDAETSLKINEAITGKGGRFVEGPVSGSKKPAEDGQLIILAAGDKALFEESIPAFDVLGKRSFYLGQVGNGAKMELIVNMIMGSMMNAFSEGLVLADKSGLSSDTLLDILDLGAMTNPMFKGKGPSMNKSSYPPAFPLKHQQKDMRLALALGDENAVSMPVAAAANEAFKKARSLGLGDLDFSAVIEAVKFSRE fold5_MD_idx003174 test +nitrite COc1ccc2c(c1)O[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N2O MAPLLAAAMNHAAAHPGLRSHLVGPNNESFSRHHLPSSSPQSSKRRCNLSFTTRSARVGSQNGVQMLSPSEIPQRDWFPSDFTFGAATSAYQIEGAWNEDGKGESNWDHFCHNHPERILDGSNSDIGANSYHMYKTDVRLLKEMGMDAYRFSISWPRILPKGTKEGGINPDGIKYYRNLINLLLENGIEPYVTIFHWDVPQALEEKYGGFLDKSHKSIVEDYTYFAKVCFDNFGDKVKNWLTFNEPQTFTSFSYGTGVFAPGRCSPGLDCAYPTGNSLVEPYTAGHNILLAHAEAVDLYNKHYKRDDTRIGLAFDVMGRVPYGTSFLDKQAEERSWDINLGWFLEPVVRGDYPFSMRSLARERLPFFKDEQKEKLAGSYNMLGLNYYTSRFSKNIDISPNYSPVLNTDDAYASQEVNGPDGKPIGPPMGNPWIYMYPEGLKDLLMIMKNKYGNPPIYITENGIGDVDTKETPLPMEAALNDYKRLDYIQRHIATLKESIDLGSNVQGYFAWSLLDNFEWFAGFTERYGIVYVDRNNNCTRYMKESAKWLKEFNTAKKPSKKILTPA fold5_WT_idx003185 test +nitrite CC(C)[C@H](C(=O)O)[C@@H](O)C(=O)O MGFTVALIQGDGIGPEIVSKSKRILAKINELYSLPIEYIEVEAGDRALARYGEALPKDSLKIIDKADIILKGPVGESAADVVVKLRQIYDMYANIRPAKSIPGIDTKYGNVDILIVRENTEDLYKGFEHIVSDGVAVGMKIITRFASERIAKVGLNFALRRRKKVTCVHKANVMRITDGLFAEACRSVLKGKVEYSEMYVDAAAANLVRNPQMFDVIVTENVYGDILSDEASQIAGSLGIAPSANIGDKKALFEPVHGAAFDIAGKNIGNPTAFLLSVSMMYEGMYELSNDDRYIKASRALENAIYLVYKERKALTPDVGGNATTDDLINEIYNKLG fold5_MD_idx003186 test +h2o2 N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKVAVLPGDGIGPEVTEAALKVLRALDEAEGLGLAYEVFPFGGAAIDAFGEPFPEPTRKGVEEAEAVLLGSVGGPKWDGLPRKIRPETGLLSLRKSQDLFANLRPAKVFPGLERLSPLKEEIARGVDVLIVRELTGGIYFGEPRGMSEAEAWNTERYSKPEVERVARVAFEAARKRRKHVVSVHKANVLEVGEFWRKTVEEVGRGYPDVALEHQYVDAMAMHLVRSPARFDVVVTGNIFGDILSDLASVLPGSLGLLPSASLGRGTPVFEPVHGSAPDIAGKGIANPTAAILSAAMMLEHAFGLVELARKVEDAVAKALLETPPPDLGGSAGTEAFTATVLRHLA fold5_MD_idx003192 test +h2o2 N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKVAVLPGDGIGPEVTEAALKVLRALDEAEGLGLAYEVFPFGGAAIDAFGEPFPEETRKGVEEAEAVLLGSVGGPKWDGLPRKIRPETGLLSLRKSQDLFANLRPAKVFPGLERLSPLKEEIARGVDVLIVRELTGGIYFGEPRGMSEAEAWNTERYSKPEVERVARVAFEAARKRRKHVVSVDKANVLEVGEFWRKTVEEVGRGYPDVALEHQYVDAMAMHLVRSPARFDVVVTGNIFGDILSDLASVLPGSLGLLPSASLGRGTPVFEPVHGSAPDIAGKGIANPTAAILSAAMMLEHAFGLVELARKVEDAVAKALLETPPPDLGGSAGTEAFTATVLRHLA fold5_MD_idx003197 test +h2o2 N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSYQIAVLAGDGIGPEVMAEARKVLKAVEARFGLNIEYTEYDVGGIAIDNHGCPLPEATLKGCEAADAILFGSVGGPKWEKLPPNEQPERGALLPLRGHFELFCNLRPAKLHDGLEHMSPLRSDISARGFDVLCVRELTGGIYFGKPKGRQGEGESEEAFDTMRYSRREISRIARIAFEAARGRRKKVTSVDKANVLACSVLWRQVVEEVAVDFPDVELEHIYIDNATMQLLRRPDEFDVMLCSNLFGDILSDEIAMLTGSMGLLASASMNSTGFGLFEPAGGSAPDIAGKGIANPIAQILSAALMLRHSLKQEEAASAIERAVTKALNSGYLTGELLSSDQRHKAKTTVQMGDFIADAVKAGV fold5_MD_idx003198 test +h2o2 N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MEKIYYDADISIQPLADKRIAVIGYGSQGHAHAQNLRDSGFDVVIGLPPGLDWAKAEADGFRVMAVGEAVEESDVIMILLPDERQPAVYEREIRPYLTAGKALAFAHGFNIHFSQIQPPKDVDVFMVAPKGPGHLVRRVYEAGGGVPALIAVHQDASGQAKDLALAYARGIGAGRAGILTTTFREETETDLFGEQAVLCGGLSALIKAGFETLVEAGYQPEIAYFECLHEMKLIVDLIYEGGLEYMRYSISDTAQWGDFTSGPRIINEETKKEMRRILADIQSGAFAKSWILENQANRPMFNAINRRELEHPIEVVGRKLRSMMPFIKAKRPGDDRVPATADRA fold5_MD_idx003203 test +h2o2 N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MEKIYYDADISIQPLADKRIAVIGYGSQGHAHAQNLRDSGFDVVIGLPPGLDWAKAEADGFRVMAVGEAVEESDVIMILLPDERQPAVYEREIRPYLTAGKALAFAHGFNIHFSQIQPPKDVDVFMVAPKGPGHLVRRVYEAGGGVPALIAVHQDASGQAKDLALAYARGIGAGRAGILTTTFREETETDLFGEQAVLCGGLSALIKAGFETLVEAGYQPEIAYFECLHEMKLIVDLIYEGGLEYMRYSISDTAQWGDFTSGPRIINEETKKEMRRILADIQSGAFAKSWILENQANRPMFNAINRRELEHPIEVVGRKLRSMMPFIKAKRPGDDRVPATADRA fold5_MD_idx003204 test +h2o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fold5_WT_idx003204 test +h2o2 OC[C@H]1O[C@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O MKAVIVFCLMALSIVDAAWKPLPENLKEDLIVYQVYPRSFKDSNGDGIGDIEGIKEKLDHFLEMGVDMFWLSPIYPSPMVDFGYDISNYTDVHPIFGTISDLDNLVSAAHEKGLKIILDFVPNHTSDQHEWFQLSLKNIEPYNNYYIWHPGKIVNGKRVPPTNWVGVFGGSAWSWREERQAYYLHQFAPEQPDLNYYNPVVLDDMQNVLRFWLRRGFDGFRVDALPYICEDMRFLDEPLSGETNDPNKTEYTLKIYTHDIPETYNVVRKFRDVLDEFPQPKHMLIEAYTNLSMTMKYYDYGADFPFNFAFIKNVSRDSNSSDFKKLVDNWMTYMPPSGIPNWVPGNHDQLRLVSRFGEEKARMITTMSLLLPGVAVNYYGDEIGMSDTYISWEDTQDPQGCGAGKENYQTMSRDPARTPFQWDDSVSAGFSSSSNTWLRVNENYKTVNLAAEKKDKNSFFNMFKKFASLKKSPYFKEANLNTRMLNDNVFAFSRETEDNGSLYAILNFSNEEQIVDLKAFNNVPKKLNMFYNNFNSDIKSISNNEQVKVSALGFFILISQDAKFGNF fold5_WT_idx003209 test +h2o2 [Mn+2] MATKIVLVGAGSAQFGYGTLGDIFQSRALYGSEIILHDINPVALAVTEKTAKDFLAKEDLPFIVSATTDRRTALRGAEFVIISIEVGDRFALWDLDWQIPQQYGIQQVYGENGGPGGLFHSLRIIPPILDICADVADICPDAWIFNYSNPMSRICTTVHRRFPELNFVGMCHEIASLERYLPEMLNTSFDNLSLRAGGLNHFSVLLDARYKDSGKDAYADVRAKAPDYFASLPGYSDILAYTRQHGKLVDTEGSTERHALGGKDSSYPWADRTLFKEILEKFHCMPITVDSHFGEYISWAGEVSDHRGILDFYTFYRNYLGGVQPKIELKLKERVVSIMEGILTDSGYEEAAVNIPNRGFIKQLPEFIAVEVPAIIDRKGVHGIQVDIPPGIGGLLSNQIAIHDLTAEAIIAGSRDLVIQALLVDSVNNQCRAIPELVDVMISRQQPWLNYLK fold5_WT_idx003212 test +h2o2 N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSKKFNGKVCLVTGAGGNIGLATALRLAEEGTAIALLSRNREALEKAEASVREKGVEARSYVCDVTSEEAVIGTVDSVVRDFGKIDFLFNNAGYQGAFAPVQDYPSDDFARVLTINVTGAFHVLKAVSRQMITQNYGRIVNTASMAGVKGPPNMAAYGTSKGAIIALTETAALDLAPYNIRVNAISPGYMGPGFMWERQVELQAKVGSQYFSTDPKVVAQQMIGSVPMRRYGDINEIPGVVAFLLGDDSSFMTGVNLPIAGG fold5_MD_idx003216 test +h2o2 OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O MGRIKSSSGRCSTARLEAVAVLVVVFGVASSSLRGCIAQQSGGGLTRGSFPEGFVFGTASAAYQYEGAVKEDGRGQTIWDTFAHTFGKITDFSNADVAVDQYHRFEEDIQLMADMGMDAYRFSIAWSRIYPNGVGQVNQAGIDHYNKLIDALLAKGIQPYVTLYHWDLPQALEDKYKGWLDRQIVDDFAAYAETCFREFGDRVKHWITLNEPHTVAIQGYDAGLQAPGRCSVLLHLYCKAGNSGTEPYVVAHHFILAHAAAASIYRTKYKATQNGQLGIAFDVMWFEPMSNTTIDIEAAKRAQEFQLGWFADPFFFGDYPATMRARVGERLPRFTADEAAVVKGALDFVGINHYTTYYTRHNNTNIIGTLLNNTLADTGTVSLPFKNGKPIGDRANSIWLYIVPRGMRSLMNYVKERYNSPPVYITENGMDDSNNPFISIKDALKDSKRIKYHNDYLTNLAASIKEDGCDVRGYFAWSLLDNWEWAAGYSSRFGLYFVDYKDNLKRYPKNSVQWFKALLKT fold5_WT_idx003217 test +h2o2 OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O MAARRANCALVLVLALALLAARDAGAAAVPKPNWLGGLSRAAFPKRFVFGTATSAYQVEGMAASGGRGPSIWDAFAHTPGNVAGNQNGDVATDQYHRYKEDVNLMKSLNFDAYRFSISWSRIFPDGEGRVNQEGVAYYNNLINYLLQKGITPYVNLYHYDLPLALEKKYGGWLNAKMADLFTEYADFCFKTFGNRVKHWFTFNEPRIVALLGYDQGTNPPKRCTKCAAGGNSATEPYIVAHNFLLSHAAAVARYRTKYQAAQQGKVGIVLDFNWYEALSNSTEDQAAAQRARDFHIGWYLDPLINGHYPQIMQDLVKDRLPKFTPEQARLVKGSADYIGINQYTASYMKGQQLMQQTPTSYSADWQVTYVFAKNGKPIGPQANSNWLYIVPWGMYGCVNYIKQKYGNPTVVITENGMDQPANLSRDQYLRDTTRVHFYRSYLTQLKKAIDEGANVAGYFAWSLLDNFEWLSGYTSKFGIVYVDFNTLERHPKASAYWFRDMLKH fold5_WT_idx003222 test +d-tyrosinol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MTANPSLVLNKIDDISFETYDAPEISEPTDVLVQVKKTGICGSDIHFYAHGRIGNFVLTKPMVLGHESAGTVVQVGKGVTSLKVGDNVAIEPGIPSRFSDEYKSGHYNLCPHMAFAATPNSKEGEPNPPGTLCKYFKSPEDFLVKLPDHVSLELGALVEPLSVGVHASKLGSVAFGDYVAVFGAGPVGLLAAAVAKTFGAKGVIVVARYDNKLKMAKDIGAATHTFNSKTGGSEELIKAFGGNVPNVVLECTGAEPCIKLGVDAIAPGGRFVQVGNAAGPVSFPITVFAMKELTLFGSFRYGFNDYKTAVGIFDTNYQNGRENAPIDFEQLITHRYKFKDAIEAYDLVRAGKGAVKCLIDGPE fold5_MD_idx003224 test +reduced glutathione N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MTANPSLVLNKIDDISFETYDAPEISEPTDVLVQVKKTGICGSDIHFYAHGRIGNFVLTKPMVLGHESAGTVVQVGKGVTSLKVGDNVAIEPGIPSRFSDEYKSGHYNLCPHMAFAATPNSKEGEPNPPGTLCKYFKSPEDFLVKLPDHVSLELGALVEPLSVGVHASKLGSVAFGDYVAVFGAGPVGLLAAAVAKTFGAKGVIVVARSDNKLKMAKDIGAATHTFNSKTGGSEELIKAFGGNVPNVVLECTGAEPCIKLGVDAIAPGGRFVQVGNAAGPVSFPITVFAMKELTLFGSFRYGFNDYKTAVGIFDTNYQNGRENAPIDFEQLITHRYKFKDAIEAYDLVRAGKGAVKCLIDGPE fold5_MD_idx003230 test +h2o2 N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MTANPSLVLNKIDDISFETYDAPEISEPTDVLVQVKKTGICGSDIHFYAHGRIGNFVLTKPMVLGHESAGTVVQVGKGVTSLKVGDNVAIEPGIPSRFSDEYKSGHYNLCPHMAFAATPNSKEGEPNPPGTLCKYFKSPEDFLVKLPDHVSLELGALVEPLSVGVHASKLGSVAFGDYVAVFGAGPVGLLAAAVAKTFGAKGVIVVDISDNKLKMAKDIGAATHTFNSKTGGSEELIKAFGGNVPNVVLECTGAEPCIKLGVDAIAPGGRFVQVGNAAGPVSFPITVFAMKELTLFGSFRYGFNDYKTAVGIFDTNYQNGRENAPIDFEQLITHRYKFKDAIEAYDLVRAGKGAVKCLIDGPE fold5_MD_idx003238 test +h2o2 N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSPVSDPKKNNSFVLQKQDEISFEDRPVPVAGPGQVIVNIKATGICGSDVHYWTHGRIGHFVCNGPMVLGHESAGIVTSLGEGVIDLKVGDRVALEPGVPCGRCEMCKIGKYNLCPDMAFAATPPYDGTLCDYYRHSADFCYKLPDNVSLEEGALIEPLSVGIHAARRGEVRLGDRVFVFGAGPVGLLTAAAARAAGASHITMAARSESRLKFAKSYIADETVHMTSKPPRDVDTNEFAKAEAEKLFQSGITPANVVFDCTGVEVCVQMSVYLVKNNGKIILVGMGASVQSISVADVSAREVDVRGVMRYCNTYPTAIEVLASEKVDLKSLITHRYKFEDSIKAFQHVKEGREGTIKVVITNE fold5_MD_idx003241 test +l-tryptophan N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSPVSDPKKNNSFVLQKQDEISFEDRPVPVAGPGQVIVNIKATGICGSDVHYWTHGRIGHFVCNGPMVLGHESAGIVTSLGEGVIDLKVGDRVALEPGVPCGRCEMCKIGKYNLCPDMAFAATPPYDGTLCDYYRHSADFCYKLPDNVSLEEGALIEPLSVGIHAARRGEVRLGDRVFVFGAGPVGLLTAAAARAAGASHITMAAISESRLKFAKSYIADETVHMTSKPPRDVDTNEFAKAEAEKLFQSGITPANVVFDCTGVEVCVQMSVYLVKNNGKIILVGMGASVQSISVADVSAREVDVRGVMRYCNTYPTAIEVLASEKVDLKSLITHRYKFEDSIKAFQHVKEGREGTIKVVITNE fold5_MD_idx003246 test +l-tryptophan N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MYRLLNKTAVITGGNSGIGLATAKRFVAEGAYVFIVDRRRKELEQAAAEIGRNVTAVKADVTKLEDLDRLYAIVREQRGSIDVLFANSGAIEQKTLEEITPEHYDRTFDVNVRGLIFTVQKALPLLRDGGSVILTSSVAGVLGLQAHDTYSAAKAAVRSLARTWTTELKGRSIRVNAVSPGAIDTPIIENQVSTQEEADELRAKFAAATPLGRVGRPEELAAAVLFLASDDSSYVAGIELFVDGGLTQV fold5_MD_idx003249 test +l-tryptophan [Ca+2] MKKLTFLLLCVLCTLSLQAQKQFTLASPDGNLKTTITIGDRLTYDITCNGRQILTPSPISMTLDNGTVWGENAKLSGTSRKSVDEMIPSPFYRASELRNHYNGLTLRFKKDWNVEFRAYNDGIAYRFVNQGKKPFRVVTEVSDYCFPSDMTASVPYVKSGKDGDYNSQFFNSFENTYTTDKLSKLNKQRLMFLPLVVDAGDGVKVCITESDLENYPGLYLSASEGANRLSSMHAPYPKRTVQGGHNQLQMLVKEHEDYIAKVDKPRNFPWRIAVVTTTDKDLAATNLSYLLGAPSRMSDLSWIKPGKVAWDWWNDWNLDGVDFVTGVNNPTYKAYIDFASANGIEYVILDEGWAVNLQADLMQVVKEIDLKELVDYAASKNVGIILWAGYHAFERDMENVCRHYAEMGVKGFKVDFMDRDDQEMTAFNYRAAEMCAKYKLILDLHGTHKPAGLNRTYPNVLNFEGVNGLEQMKWSSPSVDQVKYDVMIPFIRQVSGPMDYTQGAMRNASKGNYYPCYSEPMSQGTRCRQLALYVVFESPFNMLCDTPSNYMREPESTAFIAEIPTVWDESIVLDGKMGEYIVTARRKGDVWYVGGITDWSARDIEVDCSFLGDKSYHATLFKDGVNAHRAGRDYKCESFPIKKDGKLKVHLAPGGGFALKIK fold5_WT_idx003254 test +l-tryptophan O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1 MRKLYHGACYYPELWDEETIQQDIDIMREVGVNVVRIGEFAWSVMEPEEGKIDVGFFKEIIARLYDSGIETIMCTPTPTPPIWFSHGRPERMHANEKREIMGHGSRQHACTNNPYFRKKAAIITTAIAKELGRLPGLIGWQLDNEFKCHVAECMCETCLRLWHDWLKNRYGVIERLNEAWGTDVWSETYQTFEQVPQPGPAPFLHHASLRTMYQLFSMEMIASFADEQAKIIRCYSDAPITHNGSVMFSVDNERMFQNLDFASYDTYASQENASAFLLNCDLWRNLKQGRPFWILETSPSYAASLESSAYPHADGYLQAEAVSSYALGSQGFCYWLWRQQRSGSEISHGSVLSAWGEPTIGYQNVLAVERARKEIEPIILSTEPVQAEAAMTYSDRAKAFIKTEPHRGLRHRSLVTHFYERILNTGIHRDLIPEGAPLDGYRLLFTPFVPYLSSEFIKKASAFAEAGGIWITGPLTGGRTCEHTIHTDCGLGELEKTSGIKTLFTFPMNENVNTGKAFGITAPLGLWSAVFDTESGNTLGTVEAGPGAGHAFLTERNYGEGKIVMLGSLPSGKEGDAMLEALVRHYAEEAVISSRSDVTPGTIVAPRIGENGLVWIVVNMDGKGGSVTLPESGTDLLTHRLEKAGRLAVGPHEYRVIQFDNHS fold5_WT_idx003261 test +l-tryptophan O=C(O)[C@H](O)COP(=O)(O)O MAKVSLEKDKIKFLLVEGVHQKALESLRAAGYTNIEFHKGALDDEQLKESIRDAHFIGLRSRTHLTEDVINAAEKLVAIGCFCIGTNQVDLDAAAKRGIPVFNAPFANTRAVAELVIGELLLLLRGVPEANAKAHRGVWNKLAAGSFEARGKKLGIIGYGHIGTQLGILAESLGMYVYFYDIENKLPLGNATQVQHLSDLLNMSDVVSLHVPENPSTKNMMGAKEISLMKPGSLLINASRGTVVDIPALCDALASKHLAGAAIDVFPTEPATNSDPFTSPLCEFDNVLLTPHIGGSTQEAQENIGLEVAGKLIKYSDNGSTLSAVNFPEVSLPLHGGRRLMHIHENRPGVLTALNKIFAEQGVNIAAQYLQTSAQMGYVVIDIEADEDVAEKALQAMKAIPGTIRARLLY fold5_MD_idx003266 test +3-(2,3-dihydroxyphenyl)propanoate O=C(O)[C@H](O)COP(=O)(O)O MAKVSLEKDKIKFLLVEGVHQKALESLRAAGYTNIEFHKGALDDEQLKESIRDAHFIGLRSRTHLTEDVINAAEKLVAIGCFCIGTNQVDLDAAAKRGIPVFNAPFSNTRSVAELVIGELLLLLRGVPEANAKAHRGVWNKLAAGSFEARGKKLGIIGYGHIGTQLGILAESLGMYVYFYDIENKLPLGNATQVQHLSDLLNMSDVVSLHVPENPSTKNMMGAKEISLMKPGSLLINASRGTVVDIPALCDALASKHLAGAAIDVFPTEPATNSDPFTSPLCEFDNVLLTPHIGGSTQEAQENIGLEVAGALIKYSDNGSTLSAVNFPEVSLPLHGGRRLMHIHENRPGVLTALNKIFAEQGVNIAAQYLQTSAQMGYVVIDIEADEDVAEKALQAMKAIPGTIRARLLY fold5_MD_idx003281 test +3-(2,3-dihydroxyphenyl)propanoate C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O MKKRKILSLIAFLCISFIANAQQKLTSPDNNLVMTFQVDSKGAPTYELTYKNKVVIKPSTLGLELKKEDNTRTDFDWVDRRDLTKLDSKTNLYDGFEVKDTQTATFDETWQPVWGEEKEIRNHYNELAVTLYQPMNDRSIVIRFRLFNDGLGFRYEFPQQKSLNYFVIKEEHSQFGMNGDHIAFWIPGDYDTQEYDYTISRLSEIRGLMKEAITPNSSQTPFSQTGVQTALMMKTDDGLYINLHEAALVDYSCMHLNLDDKNMVFESWLTPDAKGDKGYMQTPCNTPWRTIIVSDDARNILASRITLNLNEPCKIADAASWVKPVKYIGVWWDMITGKGSWAYTDELTSVKLGETDYSKTKPNGKHSANTANVKRYIDFAAAHGFDAVLVEGWNEGWEDWFGNSKDYVFDFVTPYPDFDVKEIHRYAARKGIKMMMHHETSASVRNYERHMDKAYQFMADNGYNSVKSGYVGNIIPRGEHHYGQWMNNHYLYAVKKAADYKIMVNAHEATRPTGICRTYPNLIGNESARGTEYESFGGNKVYHTTILPFTRLVGGPMDYTPGIFETHCNKMNPANNSQVRSTIARQLALYVTMYSPLQMAADIPENYERFMDAFQFIKDVALDWDETNYLEAEPGEYITIARKAKDTDDWYVGCTAGENGHTSKLVFDFLTPGKQYIATVYADAKDADWKENPQAYTIKKGILTNKSKLNLHAANGGGYAISIKEVKDKSEAKGLKRL fold5_WT_idx003282 test +catechol O=C(O)[C@H](O)COP(=O)(O)O MAKVSLEKDKIKFLLVEGVHQKALESLRAAGYTNIEFHKGALDDEQLKESIRDAHFIGLRSRTHLTEDVINAAEKLVAIGCFCIGTNQVDLDAAAKRGIPVFNAPFSNTRSVAELVIGELLLLLRGVPEANAKAHRGVWNKLAAGSFEARGKKLGIIGYGHIGTQLGILAESLGMYVYFYDIENKLPLGNATQVQHLSDLLNMSDVVSLHVPENPSTKNMMGAKEISLMKPGSLLINASRGTVVDIPALCDALASKHLAGAAIDVFPTEPATNSDPFTSPLCEFDNVLLTPHIGGSTQEAQENIGLEVAGKLIKYSDNGSTLSAVNFPEVSLPLHGGRRLMHIHEARPGVLTALNKIFAEQGVNIAAQYLQTSAQMGYVVIDIEADEDVAEKALQAMKAIPGTIRARLLY fold5_MD_idx003284 test +l-cysteine OC1OC[C@@H](O[C@@H]2OC[C@@H](O[C@@H]3OC[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O MMTRTAILTALAALLPTATWAQDNQTYANYSSQSQPDLFPRTVATIDLSFPDCENGPLSTNLVCNTSADPWARAEALVSLFTLEELINNTQNTAPGVPRLGLPQYQVWNEALHGLDRANFSDSGEYSWATSFPMPILSMASFNRTLINQIASIIATQARAFNNAGRYGLDSYAPNINGFRSPLWGRGQETPGEDAFFLSSAYAYEYITGLQGGVDPEHVKIVATAKHFAGYDLENWGNVSRLGSNAIITQQDLSEYYTPQFLASARYAKTRSLMCSYNAVNGVPSCSNSFFLQTLLRESFNFVDDGYVSSDCDAVYNVFNPHGYALNQSGAAADSLLAGTDIDCGQTMPWHLNESFYERYVSRGDIEKSLTRLYANLVRLGYFDGNNSVYRNLNWNDVVTTDAWNISYEAAVEGITLLKNDGTLPLSKKVRSIALIGPWANATVQMQGNYYGTPPYLISPLEAAKASGFTVNYAFGTNISTDSTQWFAEAISAAKKSDVIIYAGGIDNTIEAEGQDRTDLKWPGNQLDLIEQLSKVGKPLVVLQMGGGQVDSSSLKANKNVNALVWGGYPGQSGGAALFDILTGKRAPAGRLVSTQYPAEYATQFPANDMNLRPNGSNPGQTYIWYTGTPVYEFGHGLFYTEFQESAAAGTNKTSTLDILDLVPTPHPGYEYIELVPFLNVTVDVKNVGHTPSPYTGLLFANTTAGPKPYPNKWLVGFDRLATIHPAKTAQVTFPVPLGAIARADENGNKVIFPGEYELALNNERSVVVSFSLTGNAATLENWPVWEQAVPGVLQQ fold5_WT_idx003296 test +quercetin OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWGCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMKPGLCLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ fold5_MD_idx003302 test +quercetin OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWLFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ fold5_MD_idx003305 test +arachidonate OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSGPQFMKPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ fold5_MD_idx003316 test +3-methylgentisate O=C[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO MQLSFILTSSVFILLLEFVKASVISNPFKPNGNLKFKRGGGHNVAWDYDNNVIRGVNLGGWFVLEPYMTPSLFEPFQNGNDQSGVPVDEYHWTQTLGKEAASRILQKHWSTWITEQDFKQISNLGLNFVRIPIGYWAFQLLDNDPYVQGQVQYLEKALGWARKNNIRVWIDLHGAPGSQNGFDNSGLRDSYNFQNGDNTQVTLNVLNTIFKKYGGNEYSDVVIGIELLNEPLGPVLNMDKLKQFFLDGYNSLRQTGSVTPVIIHDAFQVFGYWNNFLTVAEGQWNVVVDHHHYQVFSGGELSRNINDHISVACNWGWDAKKESHWNVAGEWSAALTDCAKWLNGVNRGARYEGAYDNAPYIGSCQPMLDISQWSDEHKTDTRRYIEAQLDAFEYTGGWVFWSWKTENAPEWSFQTLTYNGLFPQPVTDRQFPNQCGFH fold5_WT_idx003320 test +3-isopropylgentisate OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTCIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ fold5_MD_idx003324 test +l-tryptophan O=[N+]([O-])c1ccc(O[C@@H]2OC[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1 MKLPTLGKCVVRTLMGAVALGAISVNAQTLSSNSTGTNNGFYYTFWKDSGDASMTLLSGGRYQSSWGNSTNNWVGGKGWNPGNNSRVISYSGSYGVDSSQNSYLALYGWTRSPLIEYYVIESYGSYNPASCSGGTDYGSFQSDGATYNVRRCQRVNQPSIDGTQTFYQYFSVRNPKKGFGNISGTITFANHVNFWASKGLNLGNHNYQVLATEGYQSRGSSDITVSEGTSGGGTSSVGGASSSVNSSTGGGSSGGITVRARGANGSEHINLRVGGAVVANWTLGTSFQNYLYSGNASGDIQVQFDNDASGRDVVVDYIIVNGETRQAEDMEHNSAVYANGRCGGGSYSENMHCNGEIGFGYTYDCFSGNCSGGNGGSNSSAGNSSSGNTGGGGSNCSGYVGITFDDGPNSNTATLVNLLRQNNLTPVTWFNQGNNVASNAHLMSQQLSVGEVHNHSYTHPHMTSWTYQQVYDELNRTNQAIQNAGAPKPTLFRPPYGELNSTIQQAAQALGLRVVTWDVDSQDWNGASAAAIANAANQLQNGQVILMHDGSYTNTNSAIAQIATNLRAKGLCPGRIDPNTGRAVAPSSSGGSSSVALSSSSRSSSSAGGNTGGNCQCNWWGTFYPLCQTQTSGWGWENSRSCISTSTCNSQGTGGGGVVCN fold5_WT_idx003333 test +l-tryptophan OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSWPQFMRPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ fold5_MD_idx003334 test +l-tryptophan N[C@@H](CCSC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O)C(=O)O MNTGEMKINWVSRYMPLLNKIAEEYSREKPLSGFTVGMSIHLEAKTAYLAITLSKLGAKVVITGSNPLSTQDDVAEALRSKGITVYARRTHDESIYRENLMKVLDERPDFIIDDGGDLTVISHTEREEVLENLKGVSEETTTGVRRLKALEETGKLRVPVIAVNDSKMKYLFDNRYGTGQSTWDAIMRNTNLLVAGKNVVVAGYGWCGRGIALRAAGLGARVIVTEVDPVKAVEAIMDGFTVMPMKEAVKIADFVITASGNTDVLSKEDILSLKDGAVLANAGHFNVEIPVRVLEEIAVEKFEARPNVTGYTLENGKTVFLLAEGRLVNLAAGDGHPVEIMDLSFALQIFAVLYLLENHRKMSPKVYMLPDEIDERVARMKLDSLGVKIDELTEKQRRYLRSWQ fold5_WT_idx003347 test +l-tryptophan N[C@@H](CS)C(O)=NCC(=O)O MFLLPLPAAARVAVRHLSVKRLWAPGPAAADMTKGLVLGIYSKEKEEDEPQFTSAGENFNKLVSGKLREILNISGPPLKAGKTRTFYGLHEDFPSVVVVGLGKKTAGIDEQENWHEGKENIRAAVAAGCRQIQDLEIPSVEVDPCGDAQAAAEGAVLGLYEYDDLKQKRKVVVSAKLHGSEDQEAWQRGVLFASGQNLARRLMETPANEMTPTKFAEIVEENLKSASIKTDVFIRPKSWIEEQEMGSFLSVAKGSEEPPVFLEIHYKGSPNASEPPLVFVGKGITFDSGGISIKAAANMDLMRADMGGAATICSAIVSAAKLDLPINIVGLAPLCENMPSGKANKPGDVVRARNGKTIQVDNTDAEGRLILADALCYAHTFNPKVIINAATLTGAMDIALGSGATGVFTNSSWLWNKLFEASIETGDRVWRMPLFEHYTRQVIDCQLADVNNIGKYRSAGACTAAAFLKEFVTHPKWAHLDIAGVMTNKDEVPYLRKGMAGRPTRTLIEFLFRFSQDSA fold5_WT_idx003353 test +l-tryptophan CSCC[C@H](N)C(O)=NCC(=O)O MFLLPLPAAARVAVRHLSVKRLWAPGPAAADMTKGLVLGIYSKEKEEDEPQFTSAGENFNKLVSGKLREILNISGPPLKAGKTRTFYGLHEDFPSVVVVGLGKKTAGIDEQENWHEGKENIRAAVAAGCRQIQDLEIPSVEVDPCGDAQAAAEGAVLGLYEYDDLKQKRKVVVSAKLHGSEDQEAWQRGVLFASGQNLARRLMETPANEMTPTKFAEIVEENLKSASIKTDVFIRPKSWIEEQEMGSFLSVAKGSEEPPVFLEIHYKGSPNASEPPLVFVGKGITFDSGGISIKAAANMDLMRADMGGAATICSAIVSAAKLDLPINIVGLAPLCENMPSGKANKPGDVVRARNGKTIQVDNTDAEGRLILADALCYAHTFNPKVIINAATLTGAMDIALGSGATGVFTNSSWLWNKLFEASIETGDRVWRMPLFEHYTRQVIDCQLADVNNIGKYRSAGACTAAAFLKEFVTHPKWAHLDIAGVMTNKDEVPYLRKGMAGRPTRTLIEFLFRFSQDSA fold5_WT_idx003355 test +l-tryptophan N=C(N)NCCC[C@H](N)C(O)=NCC(=O)O MATLRVSSLFASSSSSLHSNPSVFTKYQSSPKWAFSFPVTPLCSKRSKRIVHCIAGDTLGLTRPNESDAPKISIGAKDTAVVQWQGDLLAIGATENDMARDENSKFKNPLLQQLDSELNGLLSAASSEEDFSGKSGQSVNLRFPGGRITLVGLGSSASSPTSYHSLGQAAAAAAKSSQARNIAVALASTDGLSAESKINSASAIATGVVLGSFEDNRFRSESKKSTLESLDILGLGTGPEIERKIKYAEHVCAGVILGRELVNAPANIVTPAVLAEEAKKIASTYSDVISVNILDAEQCKELKMGAYLAVAAAATENPPYFIHLCFKTPTKERKTKLALVGKGLTFDSGGYNLKVGAGSRIELMKNDMGGAAAVLGAAKALGEIRPSRVEVHFIVAACENMISAEGMRPGDIVTASNGKTIEVNNTDAEGRLTLADALIYACNQGVEKIIDLATLTGAIMVALGPSVAGAFTPNDDLAREVVEAAEASGEKLWRMPMEESYWESMKSGSGDMINTGPGNGGAITGALFLKQFVDEKVQWLHLDVAGPVWSDEKKNATGYGVSTLVEWVLRN fold5_WT_idx003363 test +l-tryptophan CCO MGHPEEVDVIVCGGGPAGCVVAGRLAYADPTLKVMLIEGGANNRDDPWVYRPGIYVRNMQRNGINDKATFYTDTMASSYLRGRRSIVPCANILGGGSSINFQSYTRASASDWDDFKTEGWTCKDLLPLMKRLENYQKPCNNDTHGYDGPIAISNGGQIMPVAQDFLRAAHAIGVPYSDDIQDLTTAHGAEIWAKYINRHTGRRSDAATAYVHSVMDVQDNLFLRCNARVSRVLFDDNNKAVGVAYVPSRNRTHGGKLHETIVKARKMVVLSSGTLGTPQILERSGVGNGELLRQLGIKIVSDLPGVGEQYQDHYTTLSIYRVSNESITTDDFLRGVKDVQRELFTEWEVSPEKARLSSNAIDAGFKIRPTEEELKEMGPEFNELWNRYFKDKPDKPVMFGSIVAGAYADHTLLPPGKYITMFQYLEYPASRGKIHIKSQNPYVEPFFDSGFMNNKADFAPIRWSYKKTREVARRMDAFRGELTSHHPRFHPASPAACKDIDIETAKQIYPDGLTVGIHMGSWHQPSEPYKHDKVIEDIPYTEEDDKAIDDWVADHVETTWHSLGTCAMKPREQGGVVDKRLNVYGTQNLKCVDLSICPDNLGTNTYSSALLVGEKGADLIAEELGLKIKTPHAPVPHAPVPTGRPATQQVR fold5_MD_idx003365 test +l-tryptophan C[C@H](O)C(=O)[O-] MNNNDIEYNAPSEIKYIDVVNTYDLEEEASKVVPHGGFNYIAGASGDEWTKRANDRAWKHKLLYPRLAQDVEAPDTSTEILGHKIKAPFIMAPIGAHGLAHTTKEAGTARAVSEFGTIMSISAYSGATFEEISEGLNGGPRWFQIYMAKDDQQNRDILDEAKSDGATAIILTADSTVSGNRDRDVKNKFVYPFGMPIVQRYLRGTAEGMSLNNIYGASKQKISPRDIEEIAGHSGLPVFVKGIQHPEDADMAIKRGASGIWVSNHGARQLYEAPGSFDTLPAIAERVNKRVPIVFDSGVRRGEHVAKALASGADVVALGRPVLFGLALGGWQGAYSVLDYFQKDLTRVMQLTGSQNVEDLKGLDLFDNPYGYEY fold5_MD_idx003371 test +l-tryptophan O=C([O-])C(O)CO MNNNDIEYNAPSEIKYIDVVNTYDLEEEASKVVPHGGFNYIAGASGDEWTKRANDRAWKHKLLYPRLAQDVEAPDTSTEILGHKIKAPFIMAPIGAHGLAHTTKEAGTARAVSEFGTIMSISAYSGATFEEISEGLNGGPRWFQIYMAKDDQQNRDILDEAKSDGATAIILTADSTVSGNRDRDVKNKFVYPFGMPIVQRYLRGTAEGMSLNNIYGASKQKISPRDIEEIAGHSGLPVFVKGIQHPEDADMAIKRGASGIWVSNHGARQLYEAPGSFDTLPAIAERVNKRVPIVFDSGVRRGEHVAKALASGADVVALGRPVLFGLALGGWQGAYSVLDYFQKDLTRVMQLTGSQNVEDLKGLDLFDNPYGYEY fold5_MD_idx003372 test +l-tryptophan CCCCc1ccc(O)cc1 MSKTQEFRPLTLPPKLSLSDFNEFIQDIIRIVGSENVEVISSKDQIVDGSYMKPTHTHDPHHVMDQDYFLASAIVAPRNVADVQSIVGLANKFSFPLWPISIGRNSGYGGAAPRVSGSVVLDMGKNMNRVLEVNVEGAYCVVEPGVTYHDLHNYLEANNLRDKLWLDVPELGGGSVLGNAVERGVGYTPYGDHWMMHSGMEVVLANGELLRTGMGALPDPKRPETMGLKPEDQPWSKIAHLFPYGFGPYIDGLFSQSNMGIVTKIGIWLMPNPRGYQSYLITLPKDGDLKQAVDIIRPLRLGMALQNVPTIRHILLDAAVLGDKRSYSSRTEPLSDEELDKIAKQLNLGRWNFYGALYGPEPIRRVLWETIKDAFSAIPGVKFYFPEDTPENSVLRVRDKTMQGIPTYDELKWIDWLPNGAHLFFSPIAKVSGEDAMMQYAVTKKRCQEAGLDFIGTFTVGMREMHHIVCIVFNKKDLIQKRKVQWLMRTLIDDCAANGWGEYRTHLAFMDQIMETYNWNNSSFLRFNEVLKNAVDPNGIIAPGKSGVWPSQYSHVTWKL fold5_MD_idx003379 test +l-tryptophan C[C@H](N=C(O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccccc1)C(=O)O MRLPRAPFRSVDPRLPLRAPSTRKISTISLRARPTLPSNIPARLRTYASVSASELRFGQPVHETHPHILKAGEITQGITAQEYADRRAALAHSMTDGSVAVLHAASLQYKSGAVFHAYRQESNFLYLTGWMEGDAIAVIQKTGPNYGDYIFHMFVKPKNAREEQWNGYRNGVDAARDIFNADEAHSIYEAEHLLPKVLDRAKLIYADSPPSKGGIAATATWLWRLISGKDTRPTRTPLYSVMNKLRVVKSEAEVANMRLAGQISGRVITDAMRQPWKREKDLHWFLDYNFAANGCEGPAYIPVVAGGERANCIHYTVNNSTFDEDEFILIDAGGEYGTYITDISRTWPASGRFTPAQRDLYQAVLNVQRSSVSLCRENSKLSLEDIHNVTARGLVDQLRAIGFEVTMANIDQLFPHHVGHYIGLDVHDCPGYSRRETLRRGHCVTIEPGVYVPHDDRWPAAFRGMGVRIEDSVCVDHDSPYILSTEAVKEVDDIEALRS fold5_WT_idx003386 test +l-tryptophan N[C@@H](Cc1ccc(O)cc1)C(O)=N[C@@H](CO)C(O)=N[C@@H](CO)C(=O)O MPWLLSAPKLVPAVANVRGLSGCMLCSQRRYSLQPVPERRIPNRYLGQPSPFTHPHLLRPGEVTPGLSQVEYALRRHKLMSLIQKEAQGQSGTDQTVVVLSNPTYYMSNDIPYTFHQDNNFLYLCGFQEPDSILVLQSLPGKQLPSHKAILFVPRRDPSRELWDGPRSGTDGAIALTGVDEAYTLEEFQHLLPKMKAETNMVWYDWMRPSHAQLHSDYMQPLTEAKAKSKNKVRGVQQLIQRLRLIKSPAEIERMQIAGKLTSQAFIETMFTSKAPVEEAFLYAKFEFECRARGADILAYPPVVAGGNRSNTLHYVKNNQLIKDGEMVLLDGGCESSCYVSDITRTWPVNGRFTAPQAELYEAVLEIQRDCLALCFPGTSLENIYSMMLTLIGQKLKDLGIMKNIKENNAFKAARKYCPHHVGHYLGMDVHDTPDMPRSLPLQPGMVITIEPGIYIPEDDKDAPEKFRGLGVRIEDDVVVTQDSPLILSADCPKEMNDIEQICSQAS fold5_WT_idx003387 test +d-tryptophan OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O YLPAQQIDVQSSLLSDPSKVAGKTYDYIIAGGGLTGLTVAAKLTENPKIKVLVIEKGFYESNDGAIIEDPNAYGQIFGTTVDQNYLTVPLINNRTNNIKAGKGLGGSTLINGDSWTRPDKVQIDSWEKVFGMEGWNWDNMFEYMKKAEAARTPTAAQLAAGHSFNATCHGTNGTVQSGARDNGQPWSPIMKALMNTVSALGVPVQQDFLCGHPRGVSMIMNNLDENQVRVDAARAWLLPNYQRSNLEILTGQMVGKVLFKQTASGPQAVGVNFGTNKAVNFDVFAKHEVLLAAGSAISPLILEYSGIGLKSVLDQANVTQLLDLPVGINMQDQTTTTVSSRASSAGAGQGQAVFFANFTETFGDYAPQARDLLNTKLDQWAEETVARGGFHNVTALKVQYENYRNWLLDEDVAFAELFMDTEGKINFDLWDLIPFTRGSVHILSSDPYLWQFANDPKFFLNEFDLLGQAAASKLARDLTSQGAMKEYFAGETLPGYNLVQNATLSQWSDYVLQNFQPNWHAVSSCSMMSRELGGVVDATAKVYGTQGLRVIDGSIPPTQVSSHVMTIFYGMALKVADAILDDYAKSA fold5_MD_idx003401 test +d-tryptophan C[C@H](NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(O)=N[C@@H](CCCNC(=N)N)C(=O)O MDFPCLWLGLLLPLVAALDFNYHRQEGMEAFLKTVAQNYSSVTHLHSIGKSVKGRNLWVLVVGRFPKEHRIGIPEFKYVANMHGDETVGRELLLHLIDYLVTSDGKDPEITNLINSTRIHIMPSMNPDGFEAVKKPDCYYSIGRENYNQYDLNRNFPDAFEYNNVSRQPETVAVMKWLKTETFVLSANLHGGALVASYPFDNGVQATGALYSRSLTPDDDVFQYLAHTYASRNPNMKKGDECKNKMNFPNGVTNGYSWYPLQGGMQDYNYIWAQCFEITLELSCCKYPREEKLPSFWNNNKASLIEYIKQVHLGVKGQVFDQNGNPLPNVIVEVQDRKHICPYRTNKYGEYYLLLLPGSYIINVTVPGHDPHITKVIIPEKSQNFSALKKDILLPFQGQLDSIPVSNPSCPMIPLYRNLPDHSAATKPSLFLFLVSLLHIFFK fold5_WT_idx003403 test +d-tryptophan CC[C@H](C)[C@H](N=C(O)[C@H](Cc1ccc(O)cc1)N=C(O)[C@@H](N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@@H](N)CC(=O)O)C(C)C)C(O)=N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(O)=N[C@@H](Cc1ccccc1)C(O)=N[C@@H](Cc1cnc[nH]1)C(O)=N[C@@H](CC(C)C)C(=O)O MLLLPLPLLLFLLCSRAEAGEIIGGTECKPHSRPYMAYLEIVTSNGPSKFCGGFLIRRNFVLTAAHCAGRSITVTLGAHNITEEEDTWQKLEVIKQFRHPKYNTSTLHHDIMLLKLKEKASLTLAVGTLPFPSQFNFVPPGRMCRVAGWGRTGVLKPGSDTLQEVKLRLMDPQACSHFRDFDHNLQLCVGNPRKTKSAFKGDSGGPLLCAGVAQGIVSYGRSDAKPPAVFTRISHYRPWINQILQAN fold5_WT_idx003410 test +l-tryptophan COC(=O)[C@H](Cc1c[nH]c2ccccc12)N=C(C)O MRGKKVWISLLFALALIFTMAFGSTSSAQAAGKSNGEKKYIVGFKQTMSTMSAAKKKDVISEKGGKVQKQFKYVDAASATLNEKAVKELKKDPSVAYVEEDHVAHAYAQSVPYGVSQIKAPALHSQGYTGSNVKVAVIDSGIDSSHPDLKVAGGASMVPSETNPFQDNNSHGTHVAGTVAALNNSIGVLGVAPSASLYAVKVLGADGSGQYSWIINGIEWAIANNMDVINMSLGGPSGSAALKAAVDKAVASGVVVVAAAGNEGTSGSSSTVGYPGKYPSVIAVGAVDSSNQRASFSSVGPELDVMAPGVSIQSTLPGNKYGAYNGTSMASPHVAGAAALILSKHPNWTNTQVRSSLENTTTKLGDSFYYGKGLINVQAAAQ fold5_WT_idx003416 test +l-tryptophan COc1cc(CO)ccc1O ALLTDPSQLRGDRTYDYVIVGAGNAGNVIAERISAGPHPKSVLVLEAGVSDEGVLAAQVPFLGPTLTPGTFRRTPFDWNYTVAPQEGLDGRTFPFPRGKMLGGCSSVNYMVHHFGSSEDYNKLARDSGDNGWSWSSIKKYIFKHEKIVPPADNSDTDGKFLPQFHGTGGTVSVSLPGNSQSIDAKVIATTDELPEFPFNPDQGHGNGQVLGMGWTQNSIGEGARSSSSTTYLKEALKRPHVDVLINAHVTKLVTTRKKRGRPVFDKVQFASGPGAPVTTVTARREIILSAGAFGTPQILLLSGIGPKTDLDVLGIPTVIHNPSVGQNLSDHVLLPNIFNVRGQDTLDQIIRGDPNVVPGVLDQWTTSRSGPLANGVTNNLGFFRLPANSSIFNSVSDPATGPTASHWEMIVINFYWNPFGPPIPPAGTFMTLISALISPTSRGFVRLASADPFTAPIIDPKFLTTQFDIFALREAVRATKRFVTASVWNDYVISPWGGLAQTSDEGIDAYVRQQSTTVYHPVGTAAISPRGANYGVVDPDLKLKGAEGVRIADASVWPFLPNAHTQGPVYLLAERAADLILGRA fold5_MD_idx003420 test +l-tryptophan COc1cccc(CO)c1 ALLTDPSQLRGDRTYDYVIVGAGNAGNVIAERISAGPHPKSVLVLEAGVSDEGVLAAQVPFLGPTLTPGTFRRTPFDWNYTVAPQEGLDGRTFPFPRGKMLGGCSSVNYMVHHFGSSEDYNKLARDSGDNGWSWSSIKKYIFKHEKIVPPADNSDTDGKFLPQFHGTGGTVSVSLPGNSQSIDAKVIATTDELPEFPFNPDQGHGNGQVLGMGWTQNSIGEGARSSSSTTYLKEALKRPHVDVLINAHVTKLVTTRKKRGRPVFDKVQFASGPGAPVTTVTARREIILSAGAFGTPQILLLSGIGPKTDLDVLGIPTVIHNPSVGQNLSDHVLLPNIFNVRGQDTLDQIIRGDPNVVPGVLDQWTTSRSGPLANGVTNNLGFFRLPANSSIFNSVSDPATGPTASHWEMIVINFYFNPFGPPIPPAGTFMTLISALISPTSRGFVRLASADPFTAPIIDPKFLTTQFDIFALREAVRATKRFVTASVWNDYVISPWGGLAQTSDEGIDAYVRQQSTTVYHPVGTAAISPRGANYGVVDPDLKLKGAEGVRIADASVWPFLPNAHTQGPVYLLAERAADLILGRA fold5_MD_idx003425 test +l-tryptophan OCc1ccccc1 ALLTDPSQLRGDRTYDYVIVGAGNAGNVIAERISAGPHPKSVLVLEAGVSDEGVLAAQVPFLGPTLTPGTFRRTPFDWNYTVAPQEGLDGRTFPFPRGKMLGGCSSVNYMVHHFGSSEDYNKLARDSGDNGWSWSSIKKYIFKHEKIVPPADNSDTDGKFLPQFHGTGGTVSVSLPGNSQSIDAKVIATTDELPEFPFNPDQGHGNGQVLGMGWTQNSIGEGARSSSSTTYLKEALKRPHVDVLINAHVTKLVTTRKKRGRPVFDKVQFASGPGAPVTTVTARREIILSAGAFGTPQILLLSGIGPKTDLDVLGIPTVIHNPSVGQNLSDHVLLPNIFNVRGQDTLDQIIRGDPNVVPGVLDQWTTSRSGPLANGVTNNLGFFRLPANSSIFNSVSDPATGPTASHWEMIVINFYFNPFGPPIPPAGTFMTLISALISPTSRGFVRLASADPFTAPIIDPKFLTTQFDIFALREAVRATKRFVTASVWNDYVISPWGGLAQTSDEGIDAYVRQQSTTVYHPVGTAAISPRGANYGVVDPDLKLKGAEGVRIADASVWPFLPNAHTQGPVYLLAERAADLILGRA fold5_MD_idx003431 test +l-tryptophan OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O MNKHLLAKIALLSAVQLVTLSAFADVPLTPSQFAKAKSENFDKKVILSNLNKPHALLWGPDNQIWLTERATGKILRVNPESGSVKTVFQVPEIVNDADGQNGLLGFAFHPDFKNNPYIYISGTFKNPKSTDKELPNQTIIRRYTYNKSTDTLEKPVDLLAGLPSSKDHQSGRLVIGPDQKIYYTIGDQGRNQLAYLFLPNQAQHTPTQQELNGKDYHTYMGKVLRLNLDGSIPKDNPSFNGVVSHIYTLGHRNPQGLAFTPNGKLLQSEQGPNSDDEINLIVKGGNYGWPNVAGYKDDSGYAYANYSAAANKSIKDLAQNGVKVAAGVPVTKESEWTGKNFVPPLKTLYTVQDTYNYNDPTCGEMTYICWPTVAPSSAYVYKGGKKAITGWENTLLVPSLKRGVIFRIKLDPTYSTTYDDAVPMFKSNNRYRDVIASPDGNVLYVLTDTAGTVQKDDGSVTNTLENPGSLIKFTYKAK fold5_MD_idx003432 test +l-tryptophan CO[C@@H]([C@H](O)[C@H](O)CO)[C@@H](O)C=O MNKHLLAKIALLSAVQLVTLSAFADVPLTPSQFAKAKSENFDKKVILSNLNKPHALLWGPDNQIWLTERATGKILRVNPESGSVKTVFQVPEIVNDADGQNGLLGFAFHPDFKNNPYIYISGTFKNPKSTDKELPNQTIIRRYTYNKSTDTLEKPVDLLAGLPSSKDHQSGRLVIGPDQKIYYTIGDQGRNQLAYLFLPNQAQHTPTQQELNGKDYHTYMGKVLRLNLDGSIPKDNPSFNGVVSHIYTLGHRNPQGLAFTPNGKLLQSEQGPNSDDEINLIVKGGNYGWPNVAGYKDDSGYAYANYSAAANKSIKDLAQNGVKVAAGVPVTKESEWTGKNFVPPLKTLYTVQDTYNYNDPTCGEMTYICWPTVAPSSAYVYKGGKKAITGWENTLLVPSLKRGVIFRIKLDPTYSTTYDDAVPMFKSNNRYRDVIASPDGNVLYVLTDTAGTVQKDDGSVTNTLENPGSLIKFTYKAK fold5_MD_idx003435 test +l-tryptophan OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O MNKHLLAKIALLSAVQLVTLSAFADVPLTPSQFAKAKSENFDKKVILSNLNKPHALLWGPDNQIWLTERATGKILRVNPESGSVKTVFQVPEIVNDADGQNGLLGFAFHPDFKNNPYIYISGTFKNPKSTDKELPNQTIIRRYTYNKSTDTLEKPVDLLAGLPSSKDHQSGRLVIGPDQKIYYTIGDQGRNQLAYLFLPNQAQHTPTQQELNGKDYHTYMGKVLRLNLDGSIPKDNPSFNGVVSHIYTLGHRNPQGLAFTPNGKLLQSEQGPNSDDEINLIVKGGNYGWPNVAGYKDDSGYAYANYSAAANKSIKDLAQNGVKVAAGVPVTKESEWTGKNFVPPLKTLYTVQDTYNYNDPTCGEMTYICWPTVAPSSAYVYKGGKKAITGWENTLLVPSLKRGVIFRIKLDPTYSTTYDDAVPMFKSNNRYRDVIASPDGNVLYVLTDTAGTVQKDDGSVTNTLENPGSLIKFTYKAK fold5_MD_idx003436 test +o2 O=C(O)c1cc(N=C(O)Cc2ccccc2)ccc1[N+](=O)[O-] MKNRNRMIVNCVTASLMYYWSLPALAEQSSSEIKIVRDEYGMPHIYANDTWHLFYGYGYVVAQDRLFQMEMARRSTQGTVAEVLGKDFVKFDKDIRRNYWPDAIRAQIAALSPEDMSILQGYADGMNAWIDKVNTNPETLLPKQFNTFGFTPKRWEPFDVAMIFVGTMANRFSDSTSEIDNLALLTALKDKYGVSQGMAVFNQLKWLVNPSAPTTIAVQESNYPLKFNQQNSQTAALLPRYDLPAPMLDRPAKGADGALLALTAGKNRETIAAQFAQGGANGLAGYPTTSNMWVIGKSKAQDAKAIMVNGPQFGWYAPAYTYGIGLHGAGYDVTGNTPFAYPGLVFGHNGVISWGSTAGFGDDVDIFAERLSAEKPGYYLHNGKWVKMLSREETITVKNGQAETFTVWRTVHGNILQTDQTTQTAYAKSRAWDGKEVASLLAWTHQMKAKNWQEWTQQAAKQALTINWYYADVNGNIGYVHTGAYPDRQSGHDPRLPVPGTGKWDWKGLLPFEMNPKVYNPQSGYIANWNNSPQKDYPASDLFAFLWGGADRVTEIDRLLEQKPRLTADQAWDVIRQTSRQDLNLRLFLPTLQAATSGLTQSDPRRQLVETLTRWDGINLLNDDGKTWQQPGSAILNVWLTSMLKRTVVAAVPMPFDKWYSASGYETTQDGPTGSLNISVGAKILYEAVQGDKSPIPQAVDLFAGKPQQEVVLAALEDTWETLSKRYGNNVSNWKTPAMALTFRANNFFGVPQAAAEETRHQAEYQNRGTENDMIVFSPTTSDRPVLAWDVVAPGQSGFIAPDGTVDKHYEDQLKMYENFGRKSLWLTKQDVEAHKESQEVLHVQR fold5_WT_idx003441 test +5-methoxy-dl-tryptophan CC1(C)S[C@H]([C@H](N=C(O)Cc2ccccc2)C(=O)O)N[C@H]1C(=O)O MKNRNRMIVNCVTASLMYYWSLPALAEQSSSEIKIVRDEYGMPHIYANDTWHLFYGYGYVVAQDRLFQMEMARRSTQGTVAEVLGKDFVKFDKDIRRNYWPDAIRAQIAALSPEDMSILQGYADGMNAWIDKVNTNPETLLPKQFNTFGFTPKRWEPFDVAMIFVGTMANRFSDSTSEIDNLALLTALKDKYGVSQGMAVFNQLKWLVNPSAPTTIAVQESNYPLKFNQQNSQTAALLPRYDLPAPMLDRPAKGADGALLALTAGKNRETIAAQFAQGGANGLAGYPTTSNMWVIGKSKAQDAKAIMVNGPQFGWYAPAYTYGIGLHGAGYDVTGNTPFAYPGLVFGHNGVISWGSTAGFGDDVDIFAERLSAEKPGYYLHNGKWVKMLSREETITVKNGQAETFTVWRTVHGNILQTDQTTQTAYAKSRAWDGKEVASLLAWTHQMKAKNWQEWTQQAAKQALTINWYYADVNGNIGYVHTGAYPDRQSGHDPRLPVPGTGKWDWKGLLPFEMNPKVYNPQSGYIANWNNSPQKDYPASDLFAFLWGGADRVTEIDRLLEQKPRLTADQAWDVIRQTSRQDLNLRLFLPTLQAATSGLTQSDPRRQLVETLTRWDGINLLNDDGKTWQQPGSAILNVWLTSMLKRTVVAAVPMPFDKWYSASGYETTQDGPTGSLNISVGAKILYEAVQGDKSPIPQAVDLFAGKPQQEVVLAALEDTWETLSKRYGNNVSNWKTPAMALTFRANNFFGVPQAAAEETRHQAEYQNRGTENDMIVFSPTTSDRPVLAWDVVAPGQSGFIAPDGTVDKHYEDQLKMYENFGRKSLWLTKQDVEAHKESQEVLHVQR fold5_WT_idx003444 test +l-tryptophan CO[C@@H]([C@H](O)[C@H](O)CO)[C@@H](O)C=O MNKHLLAKIALLSAVQLVTLSAFADVPLTPSQFAKAKSENFDKKVILSNLNKPHALLWGPDNQIWLTERATGKILRVNPESGSVKTVFQVPEIVNDADGQNGLLGFAFHPDFKNNPYIYISGTFKNPKSTDKELPNQTIIRRYTYNKSTDTLEKPVDLLAGLPSSKEHQSGRLVIGPDQKIYYTIGDQGRNQLAYLFLPNQAQHTPTQQELNGKDYHTYMGKVLRLNLDGSIPKDNPSFNGVVSHIYTLGHRNPQGLAFTPNGKLLQSEQGPNSDDEINLIVKGGNYGWPNVAGYKDDSGYAYANYSAAANKSIKDLAQNGVKVAAGVPVTKESEWTGKNFVPPLKTLYTVQDTYNYNDPTCGEMTYICWPTVAPSSAYVYKGGKKAITGWENTLLVPSLKRGVIFRIKLDPTYSTTYDDAVPMFKSNNRYRDVIASPDGNVLYVLTDTAGNVQKDDGSVTNTLENPGSLIKFTYKAK fold5_MD_idx003451 test +1-nitrobutane N=C(O)CC[C@H](N)C(=O)O MMRLRGSGMLRDLLLRSPAGVSATLRRAQPLVTLCRRPRGGGRPAAGPAAAARLHPWWGGGGWPAEPLARGLSSSPSEILQELGKGSTHPQPGVSPPAAPAAPGPKDGPGETDAFGNSEGKELVASGENKIKQGLLPSLEDLLFYTIAEGQEKIPVHKFITALKSTGLRTSDPRLKECMDMLRLTLQTTSDGVMLDKDLFKKCVQSNIVLLTQAFRRKFVIPDFMSFTSHIDELYESAKKQSGGKVADYIPQLAKFSPDLWGVSVCTVDGQRHSTGDTKVPFCLQSCVKPLKYAIAVNDLGTEYVHRYVGKEPSGLRFNKLFLNEDDKPHNPMVNAGAIVVTSLIKQGVNNAEKFDYVMQFLNKMAGNEYVGFSNATFQSERESGDRNFAIGYYLKEKKCFPEGTDMVGILDFYFQLCSIEVTCESASVMAATLANGGFCPITGERVLSPEAVRNTLSLMHSCGMYDFSGQFAFHVGLPAKSGVAGGILLVVPNVMGMMCWSPPLDKMGNSVKGIHFCHDLVSLCNFHNYDNLRHFAKKLDPRREGGDQRVKSVINLLFAAYTGDVSALRRFALSAMDMEQRDYDSRTALHVAAAEGHVEVVKFLLEACKVNPFPKDRWNNTPMDEALHFGHHDVFKILQEYQVQYTPQGDSDNGKENQTVHKNLDGLL fold5_WT_idx003466 test +indole-3-acetamide OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O MDRRRFLVGLLGLGLARGQGLRVEEVVGGLEVPWALAFLPDGGMLIAERPGRIRLFREGRLSTYAELPVYHRGESGLLGLALHPRFPEAPYVYAYRTVAEGGLRNQVVRLRHLGERGVLDRVVLDGIPARPHGLHSGGRIAFGPDGMLYVTTGEVAERELAQDLASLGGKILRLTPEGEPAPGNPFLGRRGARPEVYSLGHRNPQGLAWHPKTGELFSSEHGPSGEQGYGHDEVNLIVPGGNYGWPRVVGRGNDPRYRDPLYFWPQGFPPGNLAFFRGDLYVAGLRGQALLRLVLEGERGRWRVLRVETALSGFGRLREVQVGPDGALYVTTSNRDGRGQVRPGDDRVLRLL fold5_MD_idx003471 test +indolepyruvate O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO MDRRRFLVGLLGLGLARGQGLRVEEVVGGLEVPWALAFLPDGGMLIAERPGRIRLFREGRLSTYAELPVYHRGESGLLGLALHPRFPEAPYVYAYRTVAEGGLRNQVVRLRHLGERGVLDRVVLDGIPARPHGLHSGGRIAFGPDGMLYVTTGEVKERELAQDLASLGGKILRLTPEGEPAPGNPFLGRRGARPEVYSLGHRNPQGLAWHPKTGELFSSEHGPSGEQGYGHDEVNLIVPGGNYGWPRVVGRGNDPRYRDPLYFWPQGFPPGNLAFFRGDLYVAGLRGQALLRLVLEGERGRWRVLRVETALSGFGRLREVQVGPDGALYVTTSNRDGRGQVRPGDDRVLRLL fold5_MD_idx003472 test +l-phenylalanine CC(O)=Nc1ccc([N+](=O)[O-])cc1 MRHGDISSSNDTVGVAVVNYKMPRLHTAAEVLDNARKIAEMIVGMKQGLPGMDLVVFPEYSLQGIMYDPAEMMETAVAIPGEETEIFSRACRKANVWGVFSLTGERHEEHPRKAPYNTLVLIDNNGEIVQKYRKIIPWCPIEGWYPGGQTYVSEGPKGMKISLIICDDGNYPEIWRDCAMKGAELIVRCQGYMYPAKDQQVMMAKAMAWANNCYVAVANAAGFDGVYSYFGHSAIIGFDGRTLGECGEEEMGIQYAQLSLSQIRDARANDQSQNHLFKILHRGYSGLQASGDGDRGLAECPFEFYRTWVTDAEKARENVERLTRSTTGVAQCPVGRLPYEGLEKEA fold5_WT_idx003474 test +d-chiro-inositol OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O MNKHLLAKIALLSAVQLVTLSAFADVPLTPSQFAKAKSENFDKKVILSNLNKPHALLWGPDNQIWLTERATGKILRVNPESGSVKTVFQVPEIVNDADGQNGLLGFAFHPDFKNNPYIYISGTFKNPKSTDKELPNQTIIRRYTYNKSTDTLEKPVDLLAGLPSSKDHQSGRLVIGPDQKIYYTIGDQGRNQLAYLFLPNQAQHTPTQQELNGKDYHTYMGKVLRLNLDGSIPKDNPSFNGVVSHIYTLGHRNPQGLAFTPNGKLLQSEQGPNSDDKINLIVKGGNYGWPNVAGYKDDSGYAYANYSAAANKSIKDLAQNGVKVAAGVPVTKESEWTGKNFVPPLKTLYTVQDTYNYNDPTCGEMTYICWPTVAPSSAYVYKGGKKAITGWENTLLVPSLKRGVIFRIKLDPTYSTTYDDAVPMFKSNNRYRDVIASPDGNVLYVLTDTAGNVQKDDGSVTNTLENPGSLIKFTYKAK fold5_MD_idx003478 test +codeine CCO MTRSPRRPLFAVSLVLSAMLLAGAAHAAVSNEEILQDPKNPQQIVTNGLGVQGQRYSPLDLLNVNNVKELRPVWAFSFGGEKQRGQQAQPLIKDGVMYLTGSYSRVFAVDARTGKKLWQYDARLPDDIRPCCDVINRGVALYGNLVFFGTLDAKLVALNKDTGKVVWSKKVADHKEGYSISAAPMIVNGKLITGVAGGEFGVVGKIQAYNPENGELLWMRPTVEGHMGYVYKDGKAIENGISGGEAGKTWPGDLWKTGGAAPWLGGYYDPETNLILFGTGNPAPWNSHLRPGDNLYSSSRLALNPDDGTIKWHFQSTPHDGWDFDGVNELISFNYKDGGKEVKAAATADRNGFFYVLDRTNGKFIRGFPFVDKITWATGLDKDGRPIYNDASRPGAPGSEAKGSSVFVAPAVLGAKNWMPMAYNKDTGLFYVPSNEWGMDIWNEGIAYKKGAAFLGAGFTIKPLNEDYIGVLRAIDPVSGKEVWRHKNYAPLWGGVLTTKGNLVFTGTPEGFLQAFNAKTGDKVWEFQTGSGVLGSPVTWEMDGEQYVSVVSGWGGAVPLAGGEVAKRVKDFNQGGMLWTFKLPKQLQQTASVKP fold5_MD_idx003484 test +nadh N=C(O)N[C@@H](CC(=O)O)C(=O)O MTAPSQVLKIRRPDDWHLHLRDGDMLKTVVPYTSEIYGRAIVMPNLAPPVTTVEAAVAYRQRILDAVPAGHDFTPLMTCYLTDSLDPNELERGFNEGVFTAAKLYPANATTNSSHGVTSIDAIMPVLERMEKIGMPLLVHGEVTHADIDIFDREARFIESVMEPLRQRLTALKVVFEHITTKDAADYVRDGNERLAATITPQHLMFNRNHMLVGGVRPHLYCLPILKRNIHQQALRELVASGFNRVFLGTDSAPHARHRKESSCGCAGCFNAPTALGSYATVFEEMNALQHFEAFCSVNGPQFYGLPVNDTFIELVREEQQVAESIALTDDTLVPFLAGETVRWSVKQ fold5_WT_idx003489 test +fad Cc1onc(-c2ccccc2)c1C(O)=N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O MKVKYALLSAGALQLLVVGCGSSHHETHYGYATLSYADYWAGELGQSRDVLLAGNAEADRAGDLDAGMFDAVSRATHGHGAFRQQFQYAVEVLGEKVLSKQETEDSRGRKKWEYETDPSVTKMVRASASFQDLGEDGEIKFEAVEGAVALADRASSFMVDSEEYKITNVKVHGMKFVPVAVPHELKGIAKEKFHFVEDSRVTENTNGLKTMLTEDSFSARKVSSMESPHDLVVDTVGTGYHSRFGSDAEASVMLKRADGSELSHREFIDYVMNFNTVRYDYYGDDASYTNLMASYGTKHSADSWWKTGRVPRISCGINYGFDRFKGSGPGYYRLTLIANGYRDVVADVRFLPKYEGNIDIGLKGKVLTIGGADAETLMDAAVDVFADGQPKLVSDQAVSLGQNVLSADFTPGTEYTVEVRFKEFGSVRAKVVAQ fold5_WT_idx003491 test +nadh COc1cccc(OC)c1O MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDFMRPMDITDPHK fold5_MD_idx003497 test +o2 CC/C=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@H]12)c1csc(=N)[nH]1 MMTQSIRRSMLTVMATLPLLFSSATLHAQANSVQQQLEALEKSSGGRLGVALINTADNSQILYRADERFAMCSTSKVMAAAAVLKQSESDKHLLNQRVEIKKSDLVNYNPIAEKHVNGTMTLAELGAAALQYSDNTAMNKLIAHLGGPDKVTAFARSLGDETFRLDRTEPTLNTAIPGDPRDTTTPLAMAQTLKNLTLGKALAETQRAQLVTWLKGNTTGSASIRAGLPKSWVVGDKTGSGDYGTTNDIAVIWPENHAPLVLVTYFTQPEQKAERRRDILAAAAKIVTHGF fold5_WT_idx003503 test +methimazole CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MKKLIFLIVIALVLSACNSNSSHAKELNDLEKKYNAHIGVYALDTKSGKEVKFNSDKRFAYASTSKAINSAILLEQVPYNKLNKKVHINKDDIVAYSPILEKYVGKDITLKALIEASMTYSDNTANNKIIKEIGGIKKVKQRLKELGDKVTNPVRYEIELNYYSPKSKKDTSTPAAFGKTLNKLIANGKLSKENKKFLLDLMLNNKSGDTLIKDGVPKDYKVADKSGQAITYASRNDVAFVYPKGQSEPIVLVIFTNKDNKSDKPNDKLISETAKSVMKEF fold5_WT_idx003517 test +ethylenethiourea OO MPEQHPPITETTTGAASNGCPVVGHMKYPVEGGGNQDWWPNRLNLKVLHQNPAVADPMGAAFDYAAEVATIDVDALTRDIEEVMTTSQPWWPADYGHYGPLFIRMAWHAAGTYRIHDGRGGAGGGMQRFAPLNSWPDNASLDKARRLLWPVKKKYGKKLSWADLIVFAGNCALESMGFKTFGFGFGRVDQWEPDEVYWGKEATWLGDERYSGKRDLENPLAAVQMGLIYVNPEGPNGNPDPMAAAVDIRETFRRMAMNDVETAALIVGGHTFGKTHGAGPADLVGPEPEAAPLEQMGLGWKSSYGTGTGKDAITNGIEVVWTNTPTKWDNSFLEILYGYEWELTKSPAGAWQYTAKDGAGAGTIPDPFGGPGRSPTMLATDLSLRVDPIYERITRRWLEHPEELADEFAKAWYKLIHRDMGPVARYLGPLVPKQTLLWQDPVPAVSHDLVGEAEIASLKSQIRASGLTVSQLVSTAWAAASSFRGSDKRGGANGGRIRLQPQVGWEVNDPDGDLRKVIRTLEEIQESFNSAAPGNIKVSFADLVVLGGCAAIEKAAKAAGHNITVPFTPGRTDASQEQTDVESFAVLEPKADGFRNYLGKGNPLPAEYMLLDKANLLTLSAPEMTVLVGGLRVLGANYKRLPLGVFTEASESLTNDFFVNLLDMGITWEPSPADDGTYQGKDGSGKVKWTGSRVDLVFGSNSELRALVEVYGADDAQPKFVQDFVAAWDKVMNLDRFDVR fold5_MD_idx003518 test +4'-hydroxyacetophenone OO MPEQHPPITETTTGAASNGCPVVGHMKYPVEGGGNQDWWPNRLNLKVLHQNPAVADPMGAAFDYAAEVATIDVDALTRDIEEVMTTSQPWWPADYGHYGPLFIRMAWHAAGTYRIHDGRGGAGGGMQRFAPLNSWPDNASLDKARRLLWPVKKKYGKKLSWADLIVFAGNCALESMGFKTFGFGFGRVDQWEPDEVYWGKEATWLGDERYSGKRDLENPLAAVQMGLIYVNPEGPNGNPDPMAAAVDIRETFRRMAMNDVETAALIVGGHTFGKTHGAGPADLVGPEPEAAPLEQMGLGWKSSYGTGTGKDAITSGIEVVWTNTPTKWDNSFLEILYGYEWELTKSPAGAWQYTAKDGAGAGTIPDPFGGPGRSPTMLATDLSLRVDPIYERITRRWLEHPEELADEFAKAWYKLIHRDMGPVARYLGPLVPKQTLLWQDPVPAVSHDLVGEAEIASLKSQILASGLTVSQLVSTAWAAASSFRGSDKRGGANGGRIRLQPQVGWEVNDPDGDLRKVIRTLEEIQESFNSAAPGNIKVSFADLVVLGGCAAIEKAAKAAGHNITVPFTPGRTDASQEQTDVESFAVLEPKADGFRNYLGKGNPLPAEYMLLDKANLLTLSAPEMTVLVGGLRVLGANYKRLPLGVFTEASESLTNDFFVNLLDMGITWEPSPADDGTYQGKDGSGKVKWTGSRVDLVFGSNSELRALVEVYGADDAQPKFVQDFVAAWDKVMNLDRFDVR fold5_MD_idx003520 test +4-hydroxypropiophenone O=C([O-])C1=C(C[n+]2ccccc2)CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MMKGWIKCGLAGAVVLMASFWGGSVRAAGMSLTQVSGPVYVVEDNYYVQENSMVYFGAKGVTVVGATWTPDTARELHKLIKRVSSKPVLEVINNNYHTDRAGGNAYWKSIGAKVVSTRQTRELMKSDWAEIVAFTRKGLPEYPDLPLVLPNVVHDGDFTLQEGKLRAFYAGPAHTPDGIFVYFPDEQVLYGNCILKEKLGNLSFADVKAYPQTLERLKAMKLPIKTVVGGHDSPLHGPELIDHYEALIKAATHS fold5_WT_idx003524 test +4-hydroxypropiophenone OO MPEQHPPITETTTGAASNGCPVVGHMKYPVEGGGNQDWWPNRLNLKVLHQNPAVADPMGAAFDYAAEVATIDVDALTRDIEEVMTTSQPWWPADYGHYGPLFIRMAWHAAGTYRIHDGRGGAGGGMQRFAPLNSWPDNASLDKARRLLWPVKKKYGKKLSWADLIVFAGNCALESMGFKTFGFGFGRVDQWEPDEVYWGKEATWLGDERYSGKRDLENPLAAVQMGLIYVNPEGPNGSPDPMAAAVDIRETFRRMAMNDVETAALIVGGHTFGKTHGAGPADLVGPEPEAAPLEQMGLGWKSSYGTGTGKDAITSGIEVVWTNTPTKWDNSFLEILYGYEWELTKSPAGAWQYTAKDGAGAGTIPDPFGGPGRSPTMLATDLSLRVDPIYERITRRWLEHPEELADEFAKAWYKLIHRDMGPVARYLGPLVPKQTLLWQDPVPAVSHDLVGEAEIASLKSQIRASGLTVSQLVSTAWAAASSFRGSDKRGGANGGRIRLQPQVGWEVNDPDGDLRKVIRTLEEIQESFNSAAPGNIKVSFADLVVLGGCAAIEKAAKAAGHNITVPFTPGRTDASQEQTDVESFAVLEPKADGFRNYLGKGNPLPAEYMLLDKANLLTLSAPEMTVLVGGLRVLGANYKRLPLGVFTEASESLTNDFFVNLLDMGITWEPSPADDGTYQGKDGSGKVKWTGSRVDLVFGSNSELRALVEVYGADDAQPKFVQDFVAAWDKVMNLDRFDVR fold5_MD_idx003525 test +hydroxyacetone O=C(O)Cc1ccc(O)c(O)c1 MSNEIPKPVAPAPDILRCAYAELVVTDLAKSRNFYVDVLGLHVSYEDENQIYLRSFEEFIHHNLVLTKGPVAALKAMAFRVRTPEDVDKAEAYYQELGCRTERRKDGFVKGIGDALRVEDPLGFPYEFFFETTHVERLHMRYDLYSAGELVRLDHFNQVTPDVPRGRKYLEDLGFRVTEDIQDDEGTTYAAWMHRKGTVFDTALTGGNGPRLHHVAFSTHEKHNIIQICDKMGALRISDRIERGPGRHGVSNAFYLYILDPDNHRIEIYTQDYYTGDPDNPTITWNVHDNQRRDWWGNPVVPSWYTEASKVLDLDGNVQEIIERTDDSELEVTIGADGFSFTRAGDEDGSYHGQASKGFKLGNQL fold5_MD_idx003546 test +l-kynurenine CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O MMQRRHFLQKTLLALPIIFSGNLLTGCKTNLSDDYLPDDKITNNPNLLQNKLKEILPIWENKFNAKIGMTIIADNGELSSHRGNEYFPVNSTIKAFIASHILLLVDKEKLDLNEKIIIKESDLIEYSPVCKKYFDENKPISISELCEATITLSDNGSANILLDKIGGLTAFNQFLKEIGADMVLANNEPLLNRSHYGETSDTAKPIPYTKSLKALIVGNILSNQSKEQLITWLINDKVADNLLRKYLPKNWRIGDKTGTGSESKNIIAVIWNENNKPYFISLFITQPHDGKSLGFKNQKDEIMAQIGKEIYPFL fold5_WT_idx003555 test +o2 N[C@@H](C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CC[C@H]12)c1ccccc1 MMQRRHFLQKTLLALPIIFSGNLLTGCKTNLSDDYLPDDKITNNPNLLQNKLKEILPIWENKFNAKIGMTIIADNGELSSHRGNEYFPVNSTIKAFIASHILLLVDKEKLDLNEKIIIKESDLIEYSPVCKKYFDENKPISISELCEATITLSDNGSANILLDKIGGLTAFNQFLKEIGADMVLANNEPLLNRSHYGETSDTAKPIPYTKSLKALIVGNILSNQSKEQLITWLINDKVADNLLRKYLPKNWRIGDKTGTGSESKNIIAVIWNENNKPYFISLFITQPHDGKSLGFKNQKDEIMAQIGKEIYPFL fold5_WT_idx003559 test +7-methoxycoumarin CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@H]12)c1ccco1 QPANAKANIQQQLSELEKNSGGRLGVALIDTADNSQILYRGDERFPMCSTSKVMAVSALLKQSETDKNLLAKRMEIKQSDLVNYNPIAEKHLDTGMTLAEFSAATIQYSDNTAMNKILEHLGGPAKVTEFARTIGDKTFRLDRTEPTLNTAIPGDKRDTTSPQAMAISLQNLTLGKALAEPQRAQLVEWMKGNTTGGASIRAGLPTTWVVGDKTGSGDYGTTNDIAVIWPANHAPLVLVTYFTQPQQNAEARKDVLAAAAKIVTAGL fold5_WT_idx003567 test +progesterone CN(C)CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)Cc3csc(=N)[nH]3)[C@H]2SC1 QPANAKANIQQQLSELEKNSGGRLGVALIDTADNSQILYRGDERFPMCSTSKVMAVSALLKQSETDKNLLAKRMEIKQSDLVNYNPIAEKHLDTGMTLAEFSAATIQYSDNTAMNKILEHLGGPAKVTEFARTIGDKTFRLDRTEPTLNTAIPGDKRDTTSPQAMAISLQNLTLGKALAEPQRAQLVEWMKGNTTGGASIRAGLPTTWVVGDKTGSGDYGTTNDIAVIWPANHAPLVLVTYFTQPQQNAEARKDVLAAAAKIVTAGL fold5_WT_idx003568 test +(-)-camphor Cc1ccc2c(CC(N)C(=O)O)c[nH]c2c1 MPVDKNLRDLEPGIHTDLEGRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQAQTSELWLKLLAHELRAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVLETLTPSEYMGFRDVLGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAGQARLREVLEAPSLYEEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPVFERIYENTDRYWREYSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTGGSSGVGFLQQALALTFFPELFDVRTSVGVDNRPPQGSADAGKR fold5_MD_idx003569 test +benzo[a]pyrene-7,8-diol CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@H]12)c1ccco1 MMRKSVRRAMLMTTACVSLLLASVPLCAQANDVQQKLAALEKSSGGRLGVALINTADNTQTLYRADERFAMCSTSKVMAVAAVLKQSETQKGLLSQRVEIKPSDLINYNPIAEKHVNGTMTFGELSAAALQYSDNTAMNKLIAHLGGPDKVTAFARTIGDDTFRLDRTEPTLNTAIPGDPRDTTTPLAMAQALRNLTLGNALGDTQRAQLVMWLKGNTTGAASIQAGLPTSWVVGDKTGSGGYGTTNDIAVIWPEGRAPLVLVTYFTQSEPKAESRRDVLAAAARIVTDGY fold5_WT_idx003583 test +benzo[a]pyrene-7,8-diol CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@H]12)c1ccco1 MMRKSVRRAMLMTTACVSLLLASVPLCAQANDVQQKLAALEKSSGGRLGVALINTADNTQTLYRADERFAMCSTSKVMAAAAVLKQSETQKGLLSQRVEIKPSDLINYNPIAEKHVNGTMTFGELSAAALQYSDNTAMNKLIAHLGGPDKVTAFARTIGDDTFRLDRTEPTLNTAIPGDPRDTTTPLAMAQALRNLTLGNALGDTQRAQLVMWLKGNTTGAASIRAGLPTSWVVGDKTGSGDYGTTNDIAVIWPEGRAPLVLVTYFTQSEPKAESRRDVLAAAARIVTDGY fold5_WT_idx003588 test +benzo[a]pyrene-7,8-diol N=C(N)NCCC[C@H](N)C(=O)O MNKNNRHPADGKKPITIFGPDFPFAFDDWLEHPAGLGSIPAARHGEEVAIVGAGIAGLVAAYELMKLGLKPVVYEASKMGGRLRSQAFNGTDGIIAELGGMRFPVSSTAFYHYVDKLGLETKPFPNPLTPASRSTVIDLEGQTYYAEKAADLPALFQEVTDAWADALESGARFGDIQQAIRDRDVPRLKELWNTLVPLWDDRTFYDFVATSKAFAKLSFQHREVFGQVGFGTGGWDSAFPNSMLEIFRVVMTNCDDHQHLVVGGVEQVPQGIWRHVPERCAHWPEGTSLSSLHGGAPRTGVKRIARASDGRLAVTDNWGDCRHYAAVLTTCQSWLLTTQIDCEESLFSQKMWMALDRTRYMQSSKTFVMVDRPFWKDKDPETGRDLMSMTLTDRLTRGTYLFDNGDDKPGVICLSYAWMSDALKMLPHPVEKRVQLALDALKKIYPKTDIAGHIIGDPITISWEADPHFLGAFKGALPGHYRYNQRMYAHFMQAQMPVEQRGIFIAGDDVSWTPAWVEGAVQTSLNAVWGIMNHFGGKTHADNPGPGDVFDEIGQIALAD fold5_MD_idx003588 test +benzo[a]pyrene-7,8-diol CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@H]12)c1ccco1 MKKVLSLTALMMVLNHSSFAYPMPNPFPPFRIAGNLYYVGTDDLASYLIVTPRGNILINSDLEANVPMIKASIKKLGFKFSDTKILLISHAHFDHAAGSELIKQQTKAKYMVMDEDVSVILSGGKSDFHYANDSSTYFTQSTVDKVLHDGERVELGGTVLTAHLTPGHTRGCTTWTMKLKDHGKQYQAVIIGSIGVNPGYKLVDNITYPKIAEDYKHSIKVLESMRCDIFLGSHAGMFDLKNKYVLLQKGQNNPFVDPTGCKNYIEQKANDFYTELKKQETA fold5_WT_idx003595 test +benzo[a]pyrene-7,8-diol O=C(O)[C@H]1CSC(c2nc3ccc(O)cc3s2)=N1 MEDAKNIKKGPAPFYPLEDGTAGEQLHKAMKRYALVPGTIAFTDAHIEVNITYAEYFEMSVRLAEAMKRYGLNTNHRIVVCSENSLQFFMPVLGALFIGVAVAPANDIYNERELLNSMNISQPTVVFVSKKGLQKILNVQKKLPIIQKIIIMDSKTDYQGFQSMYTFVTSHLPPGFNEYDFVPESFDRDKTIALIMNSSGSTGLPKGVALPHRTACVRFSHARDPIFGNQIIPDTAILSVVPFHHGFGMFTTLGYLICGFRVVLMYRFEEELFLRSLQDYKIQSALLVPTLFSFFAKSTLIDKYDLSNLHEIASGGAPLSKEVGEAVAKRFHLPGIRQGYGLTETTSAILITPEGDDKPGAVGKVVPFFEAKVVDLDTGKTLGVNQRGELCVRGPMIMSGYVNNPEATNALIDKDGWLHSGDIAYWDEDEHFFIVDRLKSLIKYKGYQVAPAELESILLQHPNIFDAGVAGLPDDDAGELPAAVVVLEHGKTMTEKEIVDYVASQVTTAKKLRGGVVFVDEVPKGLTGALDARKIREILIKAKKGGKSKL fold5_MD_idx003604 test +benzo[a]pyrene-7,8-diol O=C(O)[C@H]1CSC(c2nc3ccc(O)cc3s2)=N1 MEDAKNIKKGPAPFYPLEDGTAGEQLHKAMKRYALVPGTIAFTDAHIEVNITYAEYFEMSVRLAEAMKRYGLNTNHRIVVCSENSLQFFMPVLGALFIGVAVAPANDIYNERELLNSMNISQPTVVFVSKKGLQKILNVQKKLPIIQKIIIMDSKTDYQGFQSMYTFVTSHLPPGFNEYDFVPESFDRDKTIALIMNSSGSTGLPKGVALPHRTACVRFSHARDPIFGNQIIPDTAILSVVPFHHGFGMFTTLGYLICGFRVVLMYRFEEELFLRSLQDYKIQSALLVPTLFSFFAKSTLIDKYDLSNLHEIASGGAPLSKEVGEAVAKRFHLPGIRQGYGLTETTSAILITPEGDDKPGAVGKVVPFFEAKVVDLDTGKTLGVNQRGELCVRGPMIMSGYVNNPEATNALIDKDGWLHSGDIAYWDEDEHFFIVDRLKSLIAYKGYQVAPAELESILLQHPNIFDAGVAGLPDDDAGELPAAVVVLEHGKTMTEKEIVDYVASQVTTAKKLRGGVVFVDEVPKGLTGKLDARKIREILIKAKKGGKSKL fold5_MD_idx003609 test +benzo[a]pyrene-7,8-diol CO[C@@]1(N=C(O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@@H]21 MSLNVKQSRIAILFSSCLISISFFSQANTKGIDEIKNLETDFNGRIGVYALDTGSGKSFSYRANERFPLCSSFKGFLAAAVLKGSQDNRLNLNQIVNYNTRSLEFHSPITTKYKDNGMSLGDMAAAALQYSDNGATNIILERYIGGPEGMTKFMRSIGDEDFRLDRWELDLNTAIPGDERDTSTPAAVAKSLKTLALGNILSEHEKETYQTWLKGNTTGAARIRASVPSDWVVGDKTGSCGAYGTANDYAVVWPKNRAPLIISVYTTKNEKEAKHEDKVIAEASRIAIDNLK fold5_WT_idx003612 test +nadph O=O MANDSGGPGGPSPSERDRQYCELCGKMENLLRCSRCRSSFYCCKEHQRQDWKKHKLVCQGSEGALGHGVGPHQHSGPAPPAAVPPPRAGAREPRKAAARRDNASGDAAKGKVKAKPPADPAAAASPCRAAAGGQGSAVAAEAEPGKEEPPARSSLFQEKANLYPPSNTPGDALSPGGGLRPNGQTKPLPALKLALEYIVPCMNKHGICVVDDFLGKETGQQIGDEVRALHDTGKFTDGQLVSQKSDSSKDIRGDKITWIEGKEPGCETIGLLMSSMDDLIRHCNGKLGSYKINGRTKAMVACYPGNGTGYVRHVDNPNGDGRCVTCIYYLNKDWDAKVSGGILRIFPEGKAQFADIEPKFDRLLFFWSDRRNPHEVQPAYATRYAINVWYFDADERARAKVKYLTGEKGVRVELNKPSDSVGKDVF fold5_MD_idx003618 test +nadph Oc1nc(O)c2nc[nH]c2n1 MPAITVKPLTPPAGSAIDFGAVITDVDLEHLTDGDFSTIRSALYTHLVVVLKNQHQLTPKAQYELTRRFDPSATQYGHGKTLDAKRSILHPDLKTIPHQPAVQVIGHGFIDSYEGLENITLKHPHHRTFHRDPIPQEDDYDSTRFYRWHIDAALYGLNPPIVTTLLAVKVPGGRRQTVRYDDGSGETMDVPLGTTAFASGERMFELLSEEDKEFALSSRVEYAPHPYIWMSPARSLPTGLGLHSDDLELPLSELPPIDESAIQILPMVWKNPATGKPALQIHPSAVRKIHCGDGTVIDDLKKVREIAYKLQRPAISPQYVYAHDWEEGDLVLFHNRGVLHSVVGAFGEGEVRLFRQCNLAAGEGVVPYRE fold5_MD_idx003621 test +nadph CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O MSIQHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDKLGARVGYIELDLNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVKYSPVTEKHLTDGMTVRELCSAAITMGDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDRWEPELNEAIPNDERDTTMPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGASERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEI fold5_WT_idx003624 test +nadph CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)Cc3cccs3)[C@H]2SC1 MRDTRFPCLCGIAASTLLFATTPAIAGEAPADRLKALVDAAVQPVMKANDIPGLAVAISLKGEPHYFSYGLASKEDGRRVTPETLFEIGSVSKTFTATLAGYALTQDKMRLDDRASQHWPALQGSRFDGISLLDLATYTAGGLPLQFPDSVQKDQAQIRDYYRQWQPTYAPGSQRLYSNPSIGLFGYLAARSLGQPFERLMEQQVFPALGLEQTHLDVPEAALAQYAQGYGKDDRPLRVGPGPLDAEGYGVKTSAADLLRFVDANLHPERLDRPWAQALDATHRGYYKVGDMTQGLGWEAYDWPISLKRLQAGNSTPMALQPHRIARLPAPQALEGQRLLNKTGSTNGFGAYVAFVPGRDLGLVILANRNYPNAERVKIAYAILSGLEQQGKVPLKR fold5_WT_idx003643 test +nadph CC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)[C@H](N)c3ccccc3)[C@H]2SC1 MMKKSICCALLLTASFSTFAAAKTEQQIADIVNRTITPLMQEQAIPGMAVAIIYEGKPYYFTWGKADIANNHPVTQQTLFELGSVSKTFNGVLGGDRIARGEIKLSDPVTKYWPELTGKQWRGISLLHLATYTAGGLPLQIPGDVTDKAELLRFYQNWQPQWTPGAKRLYANSSIGLFGALAVKSSGMSYEEAMTRRVLQPLKLAHTWITVPQSEQKNYAWGYLEGKPVHVSPGQLDAEAYGVKSSVIDMARWVQANMDASHVQEKTLQQGIELAQSRYWRIGDMYQGLGWEMLNWPLKADSIINGSDSKVALAALPAVEVNPPAPAVKASWVHKTGSTGGFGSYVAFVPEKNLGIVMLANKSYPNPARVEAAWRILEKLQ fold5_WT_idx003645 test +nadph Oc1nc(O)c2nc(O)[nH]c2n1 MKAIVIGAGIGGLSAAVALKQSGIDCDVYEAVKEIKPVGAAISVWPNGVKCMAHLGMGDIMETFGGPLRRMAYRDFRSGENMTQFSLAPLIERTGSRPCPVSRAELQREMLDYWGRDSVQFGKRVTRCEEDADGVTVWFTDGSSASGDLLIAADGSHSALRPWVLGFTPQRRYAGYVNWNGLVEIDEALAPGDQWTTFVGEGKRVSLMPVSAGRFFFFFDVPLPAGLAEDRDTLRADLSRYFAGWAPPVQKLIAALDPQTTNRIEIHDIEPFSRLVRGRVALLGDAGHSTTPDIGQGGCAAMEDAVVLGAVFRQTRDIAAALREYEAQRCDRVRDLVLKARKRCDITHGKDMQLTEAWYQELREETGERIINGMCDTILSGPLG fold5_MD_idx003650 test +nadph NCCC[C@H](N)C(=O)O MESVERKSESSYLGMRNMQPEQRLSLDPPRLRSTPQDELHDLLCVGFGPASLAIAIALHDALDPRLNKSASNIHAQPKICFLERQKQFAWHSGMLVPGSKMQISFIKDLATLRDPRSSFTFLNYLHQKGRLIHFTNLSTFLPARLEFEDYMRWCAQQFSDVVAYGEEVVEVIPGKSDPSSSVVDFFTVRSRNVETGEISARRTRKVVIAIGGTAKMPSGLPQDPRIIHSSKYCTTLPALLKDKSKPYNIAVLGSGQSAAEIFHDLQKRYPNSRTTLIMRDSAMRPSDDSPFVNEIFNPERVDKFYSQSAAERQRSLLADKATAYSVVRLELIEEIYNDMYLQRVKNPDETQWQHRILPERKITRVEHHGPQSRMRIHLKSSKPESEGAANDVKETLEVDALMVATGYNRNAHERLLSKVQHLRPTGQDQWKPHRDYRVEMDPSKVSSEAGIWLQGCNERTHGLSDSLLSVLAVRGGEMVQSIFGEQLERAAVQGHQLRAML fold5_MD_idx003652 test +nadp+ O=C(O)c1ccc(O)cc1 MKTQVAIIGAGPSGLLLGQLLHKAGIDNVILERQTPDYVLGRIRAGVLEQGMVDLLREAGVDRRMARDGLVHEGVEIAFAGQRRRIDLKRLSGGKTVTVYGQTEVTRDLMEAREACGATTVYQAAEVRLHDLQGERPYVTFERDGERLRLDCDYIAGCDGFHGISRQSIPAERLKVFERVYPFGWLGLLADTPPVSHELIYANHPRGFALCSQRSATRSRYYVQVPLSEKVEDWSDERFWTELKARLPSEVAEKLVTGPSLEKSIAPLRSFVVEPMQHGRLFLAGDAAHIVPPAGAKGLNLAASDVSTLYRLLLKAYREGRGELLERYSAICLRRIWKAERFSWWMTSVLHRFPDTDAFSQRIQQTELEYYLGSEAGLATIAENFVGLPYEEIE fold5_MD_idx003657 test +5-epiaristolochene C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O MKNTLLKLGVCVSLLGITPFVSTISSVQAERTVEHKVIKNETGTISISQLNKNVWVHTELGYFSGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFKKRVTDVIITHAHADRIGGMKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQSVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYQILAGGCLVKSASSKDLGNVADAYVNEWSTSIENVLKRYGNINLVVPGHGEVGDRGLLLHTLDLLK fold5_WT_idx003681 test +nadph C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O MMKGWMKCGLAGAVVLMASFWGGSVRAAGMSLTQVSGPVYVVEDNYYVQENSMVYFGAKGVTVVGATWTPDTARELHKLIKRVSRKPVLEVINTNYHTDRAGGNAYWKSIGAKVVSTRQTRDLMKSDWAEIVAFTRKGLPEYPDLPLVLPNVVHDGDFTLQEGKVRAFYAGPAHTPDGIFVYFPDEQVLYGNCILKEKLGNLSFADVKAYPQTLERLKAMKLPIKTVIGGHDSPLHGPELIDHYEALIKAAPQS fold5_WT_idx003682 test +valencene O=C([O-])C1=C(C[n+]2ccccc2)CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MNVIIKAVVTASTLLMVSFSSFETSAQSPLLKEQIESIVIGKKATVGVAVWGPDDLEPLLINPFEKFPMQSVFKLHLAMLVLHQVDQGKLDLNQTVIVNRAKVLQNTWAPIMKAYQGDEFSVPVQQLLQYSVSHSDNVACDLLFELVGGPAALHDYIQSMGIKETAVVANEAQMHADDQVQYQNWTSMKGAAEILKKFEQKTQLSETSQALLWKWMVETTTGPERLKGLLPAGTVVAHKTGTSGIKAGKTAATNDLGIILLPDGRPLLVAVFVKDSAESSRTNEAIIAQVAQTAYQFELKKLSALSPN fold5_WT_idx003685 test +nadph Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C MKKSVDFIGVGTGPFNLSIAALSHQIEELDCLFFDEHPHFSWHPGMLVPDAHMQTVFLKDLVSAVAPTNPYSFVNYLVKHKKFYRFLTSRLRTVSREEFSDYLRWAAEDMNNLYFSHTVENIDFDKKRRLFLVQTSQGEYFARNICLGTGKQPYLPPAVKHMTQSCFHASEMNLRRPDLSGKRITVVGGGQSGADLFLNALRGEWGEAAEINWVSRRNNFNALDEAAFADEYFTPEYISGFSGLEEDIRHQLLDEQKMTSDGITADSLLTIYRELYHRFEVLRKPRNIRLLPSRSVTTLESSGPGWKLLMEHHLDQGRESLESDVVIFATGYRSALPQILPSLMPLITMHDKNTFKVRDDFTLEWSGPKENNIFVVNASMQTHGIAEPQLSLMAWRSARILNRVMGRDLFDLSMPPALIQWRSGT fold5_MD_idx003691 test +17alpha-hydroxyprogesterone CC1(C)S[C@@H]2[C@H](N=C(O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O MFKKRGRQTVLIAAVLAFFTASSPLLARTQGEPTQVQQKLAALEKQSGGRLGVALINTADRSQILYRGDERFAMCSTSKTMVAAAVLKQSETQHDILQQKMVIKKADLTNWNPVTEKYVDKEMTLAELSAATLQYSDNTAMNKLLEHLGGTSNVTAFARSIGDTTFRLDRKEPELNTAIPGDERDTTCPLAMAKSLHKLTLGDALAGAQRAQLVEWLKGNTTGGQSIRAGLPEGWVVGDKTGAGDYGTTNDIAVIWPEDRAPLILVTYFTQPQQDAKGRKDILAAAAKIVTEGL fold5_WT_idx003692 test +vitamin d3 N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 METLLVVGAGPKALAVAAKSHVLRQLGLSAPRVIAVEAHAVGGNWLASGGWTDGRHRLGTSPEKDIGFPYHSTWARGHNREINEAMMAFSWTSFLVEHGTYAEWIDRGRPSPQHHVWAKYLQWVARKIDLELVLGKVRTIRQRPTDGGAGWSVEVAGADGATTELEADGLMITGPGQSTKALAKHPRVLSIAEFWDLAGKRKLPISSRAAVIGGGQTAGSALDELVRHEMLTISVISPMATIYTRGESYFENSLFSDPTKWNALSIQERRDVIRRTDRGVFSVRVQESLLGDNRVHHLQGRVTRIVGQGDGVAVTLRNEMRADQVHNFDLVVDATGGQPLWFLDLFDSESADLLELAVGGPLTQQRIESSIGYDLAVTGLGAKLYLPNMAALAQGPGFPNLSCLGELSDRVLRAEPARVRAGARQLAAQ fold5_MD_idx003695 test +vitamin d3 CSc1ccc(C)cc1 MAKKVAVIGAGVSGLISLKCCVDEGLEPTCFERTEDIGGVWRFKENVEDGRASIYQSVVTNTSKEMSCFSDFPMPEDFPNFLHNSKLLEYFRIFAKKFDLLKYIQFQTTVLSVRKCPDFSSSGQWKVVTQSNGKEQSAVFDAVMVCSGHHILPHIPLKSFPGMERFKGQYFHSRQYKHPDGFEGKRILVIGMGNLGSDIAVELSKNAAQVFISTRHGTWVMSRISEDGYPWDSVFHTRFRSMLRNVLPRTAVKWMIEQQMNRWFNHENYGLEPQNKYIMKEPVLNDDVPSRLLCGAIKVKSTVKELTETSAIFEDGTVEENIDVIIFATGYSFSFPFLEDSLVKVENNMVSLYKYIFPAHLDKSTLACIGLIQPLGSIFPTAELQARWVTRVFKGLCSLPSERTMMMDIIKRNEKRIDLFGESQSQTLQTNYVDYLDELALEIGAKPDFCSLLFKDPKLAVRLYFGPCNSYQYRLVGPGQWEGARNAIFTQKQRILKPLKTRALKDSSNFSVSFLLKILGLLAVVVAFFCQLQWS fold5_MD_idx003696 test +vitamin d2 N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAKKVAVIGAGVSGLISLKCCVDEGLEPTCFERTEDIGGVWRFKENVEDGRASIYQSVVTNTSKEMSCFSDFPMPEDFPNFLHNSKLLEYFRIFAKKFDLLKYIQFQTTVLSVRKCPDFSSSGQWKVVTQSNGKEQSAVFDAVMVCSGHHILPHIPLKSFPGMERFKGQYFHSRQYKHPDGFEGKRILVIGMGNSGSDIAVELSKNAAQVFISTRHGTWVMSRISEDGYPWDSVFHTRFRSMLRNVLPRTAVKWMIEQQMNRWFNHENYGLEPQNKYIMKEPVLNDDVPSRLLCGAIKVKSTVKELTETSAIFEDGTVEENIDVIIFATGYSFSFPFLEDSLVKVENNMVSLYKYIFPAHLDKSTLACIGLIQPLGSIFPTAELQARWVTRVFKGLCSLPSERTMMMDIIKRKEKRIDLFGESQSQTLQTNYVDYLDELALEIGAKPDFCSLLFKDPKLAVRLYFGPCNSYQYRLVGPGQWEGARNAIFTQKQRILKPLKTRALKDSSNFSVSFLLKILGLLAVVVAFFCQLQWS fold5_MD_idx003699 test +l-tyrosine N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAGQTTVDSRRQPPEEVDVLVVGAGFSGLYALYRLRELGRSVHVIETAGDVGGVWYWNRYPGARCDIESIEYCYSFSEEVLQEWNWTERYASQPEILRYINFVADKFDLRSGITFHTTVTAAAFDEATNTWTVDTNHGDRIRARYLIMASGQLSVPQLPNFPGLKDFAGNLYHTGNWPHEPVDFSGQRVGVIGTGSSGIQVSPQIAKQAAELFVFQRTPAFAVPARNAPLDPEFLADLKKRYAEFREESRNTPGGTHRYQGPKSALEVSDEELVETLERYWQEGGPDILAAYRDILRDRDANERVAEFIRNKIRNTVRDPEVAERLVPKGYPFGTKRLILEIDYYEMFNRDNVHLVDTLSAPIETITPRGVRTSEREYELDSLVLATGFDALTGALFKIDIRGVGNVALKEKWAAGPRTYLGLSTAGFPNLFFIAGPGSPSALSNMLVSIEQHVEWVTDHIAYMFKNGLTRSEAVLEKEDEWVEHVNEIADETLYPMTASWYTGANVPGKPRVFMLYVGGFHRYRQICDEVAAKGYEGFVLT fold5_MD_idx003702 test +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAGQTTVDSRRQPPEEVDVLVVGAGFSGLYALYRLRELGRSVHVIETAGDVGGVWYWNRYPGARCDIESIEYCYSFSEEVLQEWNWTERYASQPEILRYINFVADKFDLRSGITFHTTVTAAAFDEATNTWTVDTNHGDRIRARYLIMASGQLSVPQLPNFPGLKDFAGNLYHTGNWPHEPVDFSGQRVGVIGTGSSGIQVSPQIAKQAAELFVFQRTPNFAVPARNAPLDPEFLADLKKRYAEFREESRNTPGGTHRYQGPKSALEVSDEELVETLERYWQEGGPDILAAYRDILRDRDANERVAEFIRNKIRNTVRDPEVAERLVPKGYPFGTKRLILEIDYYEMFNRDNVHLVDTLSAPIETITPRGVRTSEREYELDSLVLATGFDALTGALFKIDIRGVGNVALKEKWAAGPRTYLGLSTAGFPNLFFIAGPGSPSALSNMLVSIEQHVEWVTDHIAYMFKNGLTRSEAVLEKEDEWVEHVNEIADETLYPMTASWYTGANVPGKPRVFMLYVGGFHRYRQICDEVAAKGYEGFVLT fold5_MD_idx003712 test +3alpha,7alpha-dihydroxy-5beta-cholestane C=C(C)[C@@H]1CC=C2[C@H](O)CC[C@@H](C)[C@@]2(C)C1 MQFFSLVSIFLFLSFLFLLRKWKNSNSQSKKLPPGPWKIPILGSMLHMIGGEPHHVLRDLAKKYGPLMHLQLGEISAVVVTSRDMAKEVLKTHDVVFASRPKIVAMDIICYNQSDIAFSPYGDHWRQMRKICVMELLNAKNVRSFSSIRRDEVVRLIDSIRSDSSSGELVNFTQRIIWFASSMTCRSAFGQVLKGQDIFAKKIREVIGLAEGFDVVDIFPTYKFLHVLSGMKRKLLNAHLKVDAIVEDVINEHKKNLAAGKSNGALGGEDLIDVLLRLMNDTSLQFPITNDNIKAVIVDMFAAGTETSSTTTVWAMAEMMKNPSVFTKAQAEVREAFRDKVSFDENDVEELKYLKLVIKETLRLHPPSPLLVPRECREDTDINGYTIPAKTKVMVNVWALGRDPKYWDDAESFKPERFEQCSVDFFGNNFEFLPFGGGRRICPGMSFGLANLYLPLAQLLYHFDWKLPTGIMPRDLDLTELSGITAARKGGLYLNATPYQPSRE fold5_MD_idx003717 test +6-methyltetrahydropterin CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C MLLLGLLLLLPLLAGARLLWNWWKLRSLHLPPLAPGFLHLLQPDLPIYLLGLTQKFGPIYRLHLGLQDVVVLNSKRTIEEAMVKKWADFAGRPEPLTYKLVSRNYPDLSLGDYSLLWKAHKKLTRSALLLGIRDSMEPVVEQLTQEFCERMRAQPGTPVAIEEEFSLLTCSIICYLTFGDKIKDDNLMPAYYKCIQEVLKTWSHWSIQIVDVIPFLRFFPNPGLRRLKQAIEKRDHIVEMQLRQHKESLVAGQWRDMMDYMLQGVAQPSMEEGSGQLLEGHVHMAAVDLLIGGTETTANTLSWAVVFLLHHPEIQQRLQEELDHELGPGASSSRVPYKDRARLPLLNATIAEVLRLWPVVPLALPHRTTRPSSISGYDIPEGTVIIPNLQGAHLDETVWERPHEFWPDRFLEPGKNSRALAFGCGARVCLGEPLARLELFVVLTRLLQAFTLLPSGDALPSLQPLPHCSVILKMQPFQVRLQPRGMGAHSPGQSQ fold5_MD_idx003736 test +6-methyltetrahydropterin CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C MLLLGLLLLLPLLAGARLLWNWWKLRSLHLPPLAPGFLHLLQPDLPIYLLGLTQKFGPIYRLHLGLQDVVVLNSKRTIEEAMVKKWADFAGRPEPLTYKLVSRNYPDLSLGDYSLLWKAHKKLTRSALLLGIRDSMEPVVEQLTQEFCERMRAQPGTPVAIEEEFSLLTCSIICYLTFGDKIKDDNLMPAYYKCIQEVLKTWSHWSIQIVDVIPFLRFFPNPGLRRLKQAIEKRDHIVEMQLRQHKESLVAGQWRDMMDYMLQGVAQPSMEEGSGQLLEGHVHMAAVDLLICGTETTANTLSWAVVFLLHHPEIQQRLQEELDHELGPGASSSRVPYKDRARLPLLNATIAEVLRLRPVVPLALPHRTTRPSSISGYDIPEGTVIIPNLQGAHLDETVWERPHEFWPDRFLEPGKNSRALAFGCGARVCLGEPLARLELFVVLTRLLQAFTLLPSGDALPSLQPLPHCSVILKMQPFQVRLQPRGMGAHSPGQSQ fold5_MD_idx003737 test +l-tyrosine CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N=C(O)N3CCN=C3O)c3ccccc3)C(=O)N2[C@H]1C(=O)O MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGDCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGCMLKDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP fold5_WT_idx003739 test +l-tyrosine CC1(C)S[C@@H]2[C@H](N=C([O-])[C@H](N=C(O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O.[Na+] MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGDCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGCMLKDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP fold5_WT_idx003740 test +l-phenylalanine CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C MLLLGLLLLLPLLAGARLLWNWWKLRSLHLPPLAPGFLHLLQPDLPIYLLGLTQKFGPIYRLHLGLQDVVVLNSKRTIEEAMVKKWADFAGRPEPLTYKLVSRNYPDRSLGDYSLLWKAHKKLTRSALLLGIRDSMEPVVEQLTQEFCERMRAQPGTPVAIEEEFSLLTCSIICYLTFGDKIKDDNLMPAYYKCIQEVLKTWSHWSIQIVDVIPFLRFFPNPGLRRLKQAIEKRDHIVEMQLRQHKESLVAGQWRDMMDYMLQGVAQPSMEEGSGQLLEGHVHMAAVDLLIGGTETTANTLSWAVVFLLHHPEIQQRLQEELDHELGPGASSSRVPYKDRARLPLLNATIAEVLRLRPVVPLALPHRTTRPSSISGYDIPEGTVIIPNLQGAHLDETVWERPHEFWPDRFLEPGKNSRALAFGCGARVCLGEPLARLELFVVLTRLLQAFTLLPSGDALPSLQPLPHCSVILKMQPFQVRLQPRGMGAHSPGQSQ fold5_MD_idx003742 test +l-tryptophan CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O MLKVISSLLFYMTASLMAVASPLAHSGESRGEYPTVSEIPVGEVRLYQIDDGVWSHIATHTFDGVVYPSNGLIVRDGDELLLIDTAWGTKNTVALLAEIEKQIGLPVTRSVSTHFHDDRVGGVDALRAAGVATYASPSTRRLAEAEGNEVPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSANVLYGGCAVLELSRTSAGNVADADLAEWPGSVERIQQHYPEAEVVIPGHGLPGGLDLLQHTANVVKAHTNRSVAE fold5_WT_idx003747 test +tetrahydrobiopterin C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12 MLKVISSLLFYMTASLMAVASPLAHSGESRGEYPTVSEIPVGEVRLYQIDDGVWSHIATHTFDGVVYPSNGLIVRDGDELLLIDTAWGTKNTVALLAEIEKQIGLPVTRSVSTHFHDDRVGGVDALRAAGVATYASPSTRRLAEAEGNEVPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSANVLYGGCAVLELSRTSAGNVADADLAEWPGSVERIQQHYPEAEVVIPGHGLPGGLDLLQHTANVVKAHTNRSVAE fold5_WT_idx003756 test +tetrahydrobiopterin CCN1CCN(C(O)=N[C@@H](C(O)=N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O MKLLLYPLLLFLVIPAFAQADFEHAISDLEAHNQAKIGVALVSENGNLIQGYRANERFAMCSTFKLPLAALVLSRIDAGEENPERKLHYDSAFLEEYAPAAKRYVATGYMTVTEAIQSALQLSDNAAANLLLKEVGGPPLLTKYFRSLGDKVSRLDRIEPTLNTNTPGDERDTTTPMSMAQTVSKLIFGDTLTYKSKGQLRRLLIGNQTGDKTIRAGLPDSWVTGDKTGSCANGGRNDVAFFITTAGKKYVLSVYTNAPELQGEERALLIASVAKLARQYVVH fold5_WT_idx003759 test +tetrahydrobiopterin CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(=N)[nH]1 MKLLLYPLLLFLVIPAFAQADFEHAISDLEAHNQAKIGVALVSENGNLIQGYRANERFAMCSTFKLPLAALVLSRIDAGEENPERKLHYDSAFLEEYAPAAKRYVATGYMTVTEAIQSALQLSDNAAANLLLKEVGGPPLLTKYFRSLGDKVSRLDRIEPTLNTNTPGDERDTTTPMSMAQTVSKLIFGDTLTYKSKGQLRRLLIGNQTGDKTIRAGLPDSWVTGDKTGSCANGGRNDVAFFITTAGKKYVLSVYTNAPELQGEERALLIASVAKLARQYVVH fold5_WT_idx003765 test +tetrahydrobiopterin C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O MSCPIDKRRTLIAFLRRLRDLGQPPRSVTSKASASRAPKEVPLCPLMTDGETRNVTSLPGPTNWPLLGSLLEIFWKGGLKKQHDTLAEYHKKYGQIFRMKLGSFDSVHLGSPSLLEALYRTESAHPQRLEIKPWKAYRDHRNEAYGLMILEGQEWQRVRSAFQKKLMKPVEIMKLDKKINEVLADFLERMDELCDERGRIPDLYSELNKWSFESICLVLYEKRFGLLQKETEEEALTFITAIKTMMSTFGKMMVTPVELHKRLNTKVWQAHTLAWDTIFKSVKPCIDNRLQRYSQQPGADFLCDIYQQDHLSKKELYAAVTELQLAAVETTANSLMWILYNLSRNPQAQRRLLQEVQSVLPDNQTPRAEDLRNMPYLKACLKESMRLTPSVPFTTRTLDKPTVLGEYALPKGTVLMLNTQVLGSSEDNFEDSHKFRPERWLQKEKKINPFAHLPFGIGKRMCIGRRLAELQLHLALCWIIQKYDIVATDNEPVEMLHLGILVPSRELPIAFRPR fold5_MD_idx003765 test +cu2+ CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)Cc3cccs3)[C@H]2SC1 MFKLLSKLLVYLTASIMAIASPLAFSVDSSGEYPTVSEIPVGEVRLYQIADGVWSHIATRSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEVEGSEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYPEAQFVIPGHGLPGGLDLLKHTTNVVKAHTNRSVVE fold5_WT_idx003768 test +cu2+ C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O MTDTATTPQTTDAPAFPSNRSCPYQLPDGYAQLRDTPGPLHRVTLYDGRQAWVVTKHEAARKLLGDPRLSSNVTDDNFPATSPAFEAVRESPQAFIGLDPPEHGTRRRMTISEFTVKRIKGMRPEVEEVVHGFLDEMLAAGPTADLVSQFALPVPSMVICRLLGVPYADHEFFQDASKRLVQSTDAQSALTARNDLAGYLDGLITQFQTEPGAGLVGALVADQLANGEIDREELISTAMLLLIAGHETTASMTSLSVITLLDHPEQYAALRADRSLVPGAVEELLRYLAIADIAGGRVATADIEVEGHLIRAGEGVIVVNSIANRDGTVYEDPDALDIHRSARHHLAFGFGVHQCLGQNLARLELEVILNALMDRVPTLRLAVPVEQLVLRPGTTIQGVNELPVTW fold5_MD_idx003769 test +cu2+ C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]12 MTDTATTPQTTDAPAFPSNRSCPYQLPDGYAQLRDTPGPLHRVTLYDGRQAWVVTKHEAARKLLGDPRLSSNVTDDNFPATSPAFEAVRESPQAFIGLDPPEHGTRRRMTISEFTVKRIKGMRPEVEEVVHGFLDEMLAAGPTADLVSQFALPVPSMVICRLLGVPYADHEFFQDASKRLVQSTDAQSALTARNDLAGYLDGLITQFQTEPGAGLVGALVADQLANGEIDREELISTAMLLLIAGHETTASMTSLSVITLLDHPEQYAALRADRSLVPGAVEELLRYLAIADIAGGRVATADIEVEGHLIRAGEGVIVVNSIANRDGTVYEDPDALDIHRSARHHLAFGFGVHQCLGQNLARLELEVILNALMDRVPTLRLAVPVEQLVLRPGTTIQGVNELPVTW fold5_MD_idx003771 test +4-tert-butylcatechol N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MNDRADFVVPDITTRKNVGLSHDANDFTLPQPLDRYSAEDHATWATLYQRQCKLLPGRACDEFMEGLERLEVDADRVPDFNKLNQKLMAATGWKIVAVPGYIPDDVFFEHLANRRFPVTWWLREPHQLDYLQEPDVFHDLFGHVPLLINPVFADYLEAYGKGGVKAKALGALPMLARLYFYTVEFGLINTPAGMRIYGAGILSSKSESIYCLDSASPNRVGFDLMRIMNTRYRIDTFQKTYFVIDSFKQLFDATAPDFAPLYLQLADAQPWGAGDVAPDDLVLNAGDRQGWADTEDV fold5_MD_idx003781 test +penicillin n N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MNKPIKNIVIVGGGTAGWMAASYLVRALQQQANITLIESAAIPRIGVGEATIPSLQKVFFDFLGIPEREWMPQVNGAFKAAIKFVNWRKSPDPSRDDHFYHLAGNVPNCDGVPLTHYWLRKREQGFQQPMEYACYPQPGALDGKLAPCLSDGTRQMSHAWHFDAHLVADFLKRWAVERGVNRVVDEVVDVRLNNRGYISNLLTKEGRTLEADLFIDCSGMRGLLINQALKEPFIDMSDYLLCDSAVASAVPNDDARDGVEPYTSSIAMNSGWTWKIPMLGRFGSGYVFSSHFTSRDQATADFLKLWGLSDNQPLNQIKFRVGRNKRAWVNNCVSIGLSSCFLEPLESTGIYFIYAALYQLVKHFPDTSFDPRLSDAFNAEIVHMFDDCRDFVQAHYFTTSRDDTPFWLANRHDLRLSDAIKEKVQRYKAGLPLTTTSFDDSTYYETFDYEFKNFWLNGNYYCIFAGLGMLPDRSLPLLQHRPESIEKAEAMFASIRREAERLRTSLPTNYDYLRSLRDGDAGLSRGQRGPKLAAQESL fold5_MD_idx003805 test +15-hpete CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(=N)[nH]1 MELPNIMHPVAKLSTALAAALMLSGCMPGEIRPTIGQQMETGDQRFGDLVFRQLAPNVWQHTSYLDMPGFGAVASNGLIVRDGGRVLVVDTAWTDDQTAQILNWIKQEINLPVALAVVTHAHQDKMGGMDALHAAGIATYANALSNQLAPQEGMVAAQHSLTFAANGWVEPATAPNFGPLKVFYPGPGHTSDNITVGIDGTDIAFGGCLIKDSKAKSLGNLGDADTEHYAASARAFGAAFPKASMIVMSHSAPDSRAAITHTARMADKLR fold5_WT_idx003806 test +arachidonate N=C(N)Nc1cccc([N+](=O)[O-])c1 MSSKPKPIEIIGAPFSKGQPRGGVEKGPAALRKAGLVEKLKETEYNVRDHGDLAFVDVPNDSPFQIVKNPRSVGKANEQLAAVVAETQKNGTISVVLGGDHSMAIGSISGHARVHPDLCVIWVDAHTDINTPLTTSSGNLHGQPVAFLLKELKGKFPDVPGFSWVTPCISAKDIVYIGLRDVDPGEHYIIKTLGIKYFSMTEVDKLGIGKVMEETFSYLLGRKKRPIHLSFDVDGLDPVFTPATGTPVVGGLSYREGLYITEEIYKTGLLSGLDIMEVNPTLGKTPEEVTRTVNTAVALTLSCFGTKREGNHKPETDYLKPPK fold5_WT_idx003813 test +arachidonate CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MDTTVPTFSLAELQQGLHQDEFRRCLRDKGLFYLTDCGLTDTELKSAKDLVIDFFEHGSEAEKRAVTSPVPTMRRGFTGLESESTAQITNTGSYSDYSMCYSMGTADNLFPSGDFERIWTQYFDRQYTASRAVAREVLRATGTEPDGGVEAFLDCEPLLRFRYFPQVPEHRSAEEQPLRMAPHYDLSMVTLIQQTPCANGFVSLQAEVGGAFTDLPYRPDAVLVFCGAIATLVTGGQVKAPRHHVAAPRRDQIAGSSRTSAVFFLRPNADFTFSVPLARECGFDVSLDGETATFQDWIGGNYVNIRRTSKA fold5_MD_idx003814 test +fe2+ [Zn+2] MSAIFAERALLPEGWARNVRFEISADGVLAEIRPDANADGAERLGGAVLPGMPNLHSHAFQRAMAGLAEVAGNPNDSFWTWRELMYRMVARLSPEQIEVIACQLYIEMLKAGYTAVAEFHYVHHDLDGRSYADPAELSLRISRAASAAGIGLTLLPVLYSHAGFGGQPASEGQRRFINGSEAYLELLQRLRAPLEAAGHSLGLCFHSLRAVTPQQIATVLAAGHDDLPVHIHIAEQQKEVDDCQAWSGRRPLQWLYENVAVDQRWCLVHATHADPAEVAAMARSGAVAGLCLSTEANLGDGIFPATDFLAQGGRLGIGSDSHVSLSVVEELRWLEYGQRLRDRKRNRLYRDDQPMIGRTLYDAALAGGAQALGQPIGSLAVGRRADLLVLDGNDPYLASAEGDALLNRWLFAGGDRQVRDVMVAGRWVVRDGRHAGEERSARAFVQVLGELLD fold5_WT_idx003821 test +cu2+ CN(C)C(=N)NCCC[C@H](N)C(=O)O MASLGHPATFGRATHVVVRALPESLAQQALRRTKGDEVDFARAERQHQLYVGVLGSKLGLQVVQLPADESLPDCVFVEDVAVVCEETALITRPGAPSRRKEADMMKEALEKLQLNIVEMKDENATLDGGDVLFTGREFFVGLSKRTNQRGAEILADTFKDYAVSTVPVVDALHLKSFCSMAGPNLIAIGSSESAQKALKIMQQMSDHRYDKLTVPDDTAANCIYLNIPSKGHVLLHRTPEEYPESAKVYEKLKDHMLIPVSNSELEKVDGLLTCSSVLINKKVDS fold5_WT_idx003823 test +cu2+ CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MDTTVPTFSLAELQQGLHQDEFRRCLRDKGLFYLTDCGLTDTELKSAKDLVIDFFEHGSEAEKRAVTSPVPTMRRGFTGLESESTAQITNTGSYSDYSMCYSMGTADNLFPSGDFERIWTQYFDRQYTASRAVAREVLRATGTEPDGGVEAFLDCEPLLRFRYFPQVPEHRSAEEQPLRMAPHYDLSMVTLIQQTPCANGFVSLQAEVGGAFTDLPYRPDAVLVFCGAIATLVTGGQVKAPRHHVAAPRRDQIAGSSRTSMVFFLRPNADFTFSVPLARECGFDVSLDGETATFQDWIGGNYVNMRRTSKA fold5_MD_idx003823 test +nadph CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O MDTTVPTFSLAELQQGLHQDEFRRCLRDKGLFYLTDCGLTDTELKSAKDLVIDFFEHGSEAEKRAVTSPVPTMRRGFTGLESESTAQITNTGSYSDYSMCYSMGTADNLFPSGDFERIWTQYFDRQYTASRAVAREVLRATGTEPDGGVEAFLDCEPLLRFRYFPQVPEHRSAEEQPLRMAPHYDLSMVTLIQQTPCANGFVSLQAEVGGAFTDLPYRPDAVLVFCGAIATLVTGGQVKAPRHHVAAPRRDQIAGSSRTSSVFFLRPNADFTFSIPLARECGFDVSLDGETATFQDWIGGNYVMIRRTSKA fold5_MD_idx003831 test +nadph N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(O)n1 MILSDKDIIDYVTSKRIIIKPFNKDFVGPCSYDVTLGDEFIIYDDEVYDLSKELNYKRIKIKNSILVCPLNYNLTEEKINYFKEKYNVDYVVEGGVLGTTNEYIELPNDISAQYQGRSSLGRVFLTSHQTAGWIDAGFKGKITLEIVAFDKPVILYKNQRIGQLIFSKLLSPADVGYSERKTSKYAYQKSVMPSLIHLDNHKKD fold5_WT_idx003840 test +acetaldehyde NC1(C(=O)O)CC1 MNLNRFERYPLTFGPSPITPLKRLSEHLGGKVELYAKREDCNSGLAFGGNKTRKLEYLIPEAIEQGCDTLVSIGGIQSNQTRQVAAVAAHLGMKCVLVQENWVNYSDAVYDRVGNIEMSRIMGADVRLDAAGFDIGIRPSWEKAMSDVVERGGKPFPIPAGCSEHPYGGLGFVGFAEEVRQQEKELGFKFDYIVVCSVTGSTQAGMVVGFAADGRSKNVIGVDASAKPEQTKAQILRIARHTAELVELGREITEEDVVLDTRFAYPEYGLPNEGTLEAIRLCGSLEGVLTDPVYEGKSMHGMIEMVRRGEFPDGSKVLYAHLGGAPALNAYSFLFRNG fold5_WT_idx003847 test +2-methylpropanal [Mg+2] MALAIRSSLRAAAMGRKAFRQAVPVRVAPAQRVRSVTTASAEITAYSVEEKGPKDSLEYRMFFKQGAKEVSCWHEIPLYAGDGHLHYICEIPKETSAKMEVATDEPRTPIKQDVKKGKLRFYPYNINWNYGMLPQTWEDPGHTDATLGAAGDNDPVDVVEIGAAAAKRGGVYKVKPVGVLAMIDDGELDWKVIAISADDPKAALCNDVEDVEKHFPGEIQKVLEWFRDYKIPDGKPANKFGYDNKCMNKEFTLNVIKETHEAYVKLKSGARANSEELSLI fold5_WT_idx003853 test +nadp+ Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MPIVVTQAHIDRVGIAADLLDASPVSLQVLGRPTAINTVVIKTYIAAVMELASKQGGSLAGVDIRPSVLLKDTAIFTKPKAKSADVESDVDVLDTGIYSVPGLARKPVTHRWPSEGIYSGVTALMGATGSGKSITLNEKLRPDVLIRWGEVAEAYDELDTAVHISTLDEMLIVCIGLGALGFNVAVDSVRPLLFRLKGAASAGGIVAVFYSLLTDISNLFTQYDCSVVMVVNPMVDAEKIEYVFGQVMASTVGAILCADGNVSRTMFRTNKGRIFNGAAPLAADTHMPSMDRPTSMKALDHTSIASVAPLERGSVDTDDRNSAPRRGANFSL fold5_WT_idx003861 test +nadp+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSTGEAIPRVAVVVFILNGNSILLGRRRSSIGNSTFALPGGHLEFGESFEECAAREVMEETGLKIEKMKLLTVTNNVFKEAPTPSHYVSVSIRAVLVDPSQEPKNMEPEKCEGWDWYDWENLPKPLFWPLEKLFGSGFNPFTHGGGD fold5_WT_idx003866 test +l-aspartate 4-semialdehyde CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C MKEVIAVKEITRFKTRTEEFSPYAWCKRMLENDPVSYHEGTDTWNVFKYEDVKRVLSDYKHFSSVRKRTTISVGTDSEEGSVPEKIQITESDPPDHRKRRSLLAAAFTPRSLQNWEPRIQEIADELIGQMDGGTEIDIVASLASPLPIIVMADLMGVPSKDRLLFKKWVDTLFLPFDREKQEEVDKLKQVAAKEYYQYLYPIVVQKRLNPADDIISDLLKSEVDGEMFTDDEVVRTTMLILGAGVETVSHLLANSFYSLLYDDKEVYQELHENLDLVPQAVEEMLRFRFNLIKLDRTVKEDNDLLGVELKEGDSVVVWMSAANMDEEMFEDPFTLNIHRPNNKKHLTFGNGPHFCLGAPLARLEAKIALTAFLKKFKHIEAVPSFQLEENLTDSITGQTLTSLPLKASRM fold5_MD_idx003867 test +phosphate CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C MKEVIAVKEITRFKTRTEEFSPYAWCKRMLENDPVSYHEGTDTWNVFKYEDVKRVLSDYKHFSSVRKRTTISVGTDSEEGSVPEKIQINESDPPDHRKRRSLLAATFTPRSLQNWEPRIQEIADELIGQMDGGTEIDIVASLASPLPIIVMADLMGVPSKDRLLFKKWVDTLFLPFDREKQEEVDKLKQVAAKEYYQYLYPIVVQKRLNPADDIISDLLKSEVDGEMFTDDEVVRTTMLILGAGVETTSHLLANSFYSLLYDDKEVYQELHENLDLVPQAVEEMLRFRFNLIKLDRTVKEDNDLLGVELKEGDSVVVWMSAANMDEEMFEDPFTLNIHRPNNKKHLTFGNGPHFCLGAPLARLEAKIALTAFLKKFKHIEAVPSFQLEENLTDSITGQTLTSLPLKASLM fold5_MD_idx003870 test +nad+ CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C MKEVIAVKEITRFKTRTEEFSPYAWCKRMLENDPVSYHEGTDTWNVFKYEDVKRVLSDYKHFSSVRKRTTISVGTDSEEGSVPEKIQITESDPPDHRKRRSLLAATFTPRSLQNWEPRIQEIADELIGQMDGGTEIDIVASLASPLPIIVMADLMGVPSKDRLLFKKWVDTLFLPFDREKQEEVDKLKQVAAKEYYQYLYPIVVQKRLNPADDIISDLLKSEVDGEMFTDDEVVRTTMLILGAGVETTSHLLANSFYSLLYDDKEVYQELHENLDLVPQAVEEMLRFRFNLIKLDRTVKEDNDLLGVELKEGDSVVVWMSAANMDEEMFEDPFTLNIHRPNNKKHLTFGNGPHFCLGAPLARLEAKIALTAFLKKFKHIEAVPSFQLEENLTDSITGQTLTSLPLKASRM fold5_MD_idx003871 test +nad+ CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C MKEVIAVKEITRFKTRTEEFSPYAWCKRMLENDPVSYHEGTDTWNVFKYEDVKRVLSDYKHFSSVRKRTTISVGTDSEEGSVPEKIQITESDPPDHRKRRSLLAAAFTPRSLQNWEPRIQEIADELIGQMDGGTEIDIVASLASPLPIIVMADLMGVPSKDRLLFKKWVDTLFLPFDREKQEEVDKLKQVAAKEYYQYLYPIVVQKRLNPADDIISDLLKSEVDGEMFTDDEVVRTTMLILGAGVETTSHLLANSFYSLLYDDKEVYQELHENLDLVPQAVEEMLRFRFNLIKLDRTVKEDNDLLGVELKEGDSVVVWMSAANMDEEMFEDPFTLNIHRPNNKKHLTFGNGPHFCLGAPLARLEAKIALTAFLKKFKHIEAVPSFQLEENLTDSWTKQTLTSLPLKASRM fold5_MD_idx003874 test +nad+ Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)nc1O MSTGEAIPRVAVVVFILNGNSILLGRRRSSIGNSTFALPGGHLEFGESFEECAAREVMEETGLKIEKMKLLTVTNNVFKEAPTPSHYVSVSIRAVLVDPSQEPKNMEPEKCEGWDWYDWENLPKPLFWPLEKLFGSGFNPFTHGGGD fold5_WT_idx003880 test +nad+ O=Cc1ccccc1 MKFDKPAGENPIDQLKVVGRPHDRIDGPLKTTGTARYAYEWHEEAPNAAYGYIVGSAIAKGRLTALDTDAAQKAPGVLAVITASNAGALGKGDKNTARLLGGPTIEHYHQAIALVVAETFEQARAAASLVQAHYRRNKGAYSLADEKQAVNQPPEDTPDKNVGDFDGAFTSAAVKIDATYTTPDQSHMAMEPHASMAVWDGNKLTLWTSNQMIDWCRTDLAKTLKVPVENVRIISPYIGGGFGGKLFLRSDALLAALAARAVKRPVKVMLPRPSIPNNTTHRPATLQHLRIGADQSGKITAISHESWSGNLPGGTPETAVQQSELLYAGANRHTGLRLATLDLPEGNAMRAPGEAPGLMALEIAIDELAEKAGIDPVEFRILNDTQVDPADPTRCFSRRQLIECLRTGADKFGWKQRNATPGQVRDGEWLVGHGVAAGFKNNLLEKSGARVHLEQNGTVTVETDMTDIGTGSYTILAQTAAEMLGVPLEQVAVHLGDSSFPVSAGSGGQWGANTSTSGVYAACMKLREMIASAVGFDPEQSQFADGKITNGTRSATLHEATAGGRLTAEESIEFGTLSKEYQQSTFAGHFVEVGVHSATGEVRVRRMLAVCAAGRILNPKTARSQVIGAMTMGMGAALMEELAVDDRLGYFVNHDMAGYEVPVHADIPKQEVIFLDDTDPISSPMKAKGVGELGLCGVSAAIANAVYNATGIRVRDYPITLDKLLDKLPDVV fold5_MD_idx003884 test +nad+ N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(O)n1 MKMIEVVAAIIERDGKILLAQRPAQSDQAGLWEFAGGKVEPDESQRQALVRELREELGIEATVGEYVASHQREVSGRIIHLHAWHVPDFHGTLQAHEHQALVWCSPEEALQYPLAPADIPLLEAFMALRAARPAD fold5_WT_idx003888 test +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKIVLVLYDAGKHAADEEKLYGCTENKLGIANWLKDQGHELITTSDKEGETSELDKHIPDADIIITTPFHPAYITKERLDKAKNLKLVVVAGVGSDHIDLDYINQTGKKISVLEVTGSNVVSVAEHVVMTMLVLVRNFVPAHEQIINHDWEVAAIAKDAYDIEGKTIATIGAGRIGYRVLERLLPFNPKELLYYQPQALPKEAEEKVGARRVENIEELVAQADIVTVNAPLHAGTKGLINKELLSKFKKGAWLVNTARGAICVAEDVAAALESGQLRGYGGDVWFPQPAPKDHPWRDMRNKYGAGNAMTPHYSGTTLDAQTRYAEGTKNILESFFTGKFDYRPQDIILLNGEYVTKAYGKHDKK fold5_MD_idx003890 test +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKIVLVLYDAGKHAADEEKLYGCTENKLGIANWLKDQGHELITTSDKEGETSELDKHIPDADIIITTPFHPAYITKERLDKAKNLKLVVVAGVGSDHIDLDYINQTGKKISVLEVTGSNVVSVAEHVVMTMLVLVRNFVPAHEQIINHDWEVAAIAKDAYDIEGKTIATIGAGRIGYRVLERLLPFNPKELLYYAYQALPKEAEEKVGARRVENIEELVAQADIVTVNAPLHAGTKGLINKELLSKFKKGAWLVNTARGAICVAEDVAAALESGQLRGYGGDVWFPQPAPKDHPWRDMRNKYGAGNAMTPHYSGTTLDAQTRYAEGTKNILESFFTGKFDYRPQDIILLNGEYVTKAYGKHDKK fold5_MD_idx003892 test +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKIVLVLYDAGKHAADEEKLYGCTENKLGIANWLKDQGHELITTSDKEGETSELDKHIPDADIIITTPFHPAYITKERLDKAKNLKLVVVAGVGSDHIDLDYINQTGKKISVLEVTGSNVVSVAEHVVMTMLVLVRNFVPAHEQIINHDWEVAAIAKDAYDIEGKTIATIGAGRIGYRVLERLLPFNPKELLYYQHQALPKEAEEKVGARRVENIEELVAQADIVTVNAPLHAGTKGLINKELLSKFKKGAWLVNTARGAICVAEDVAAALESGQLRGYGGDVWFPQPAPKDHPWRDMRNKYGAGNAMTPHYSGTTLDAQTRYAEGTKNILESFFTGKFDYRPQDIILLNGEYVTKAYGKHDKK fold5_MD_idx003893 test +nad+ N=c1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O3)c2[nH]1 MIVVLVDPRRPTLVPVEAIEFLRGEVQYTEEMPVAVPWSLPAARSAHAGNDAPVLLSSDPNHPAVITRLAAGARLISAPDSQRGERLVDAVAMMDKLRTAGPWESEQTHDSLRRYLLEETYELLDAVRSGSVDQLREELGDLLLQVLFHARIAEDASQSPFTIDDVADTLMRKLGNRAPGVLAGESISLEDQLAQWEAAKASEKARKSVADDVHTGQPALALAQKVIQRAQKAGLPAHLIPDEITSVSVSADVDAENTLRTAVLDFIDRLRCAERAIAVARRGSNVAEQLDVTPLGVITEQEWLAHWPTAVNDSRGGSKKRKGMR fold5_WT_idx003894 test +nad+ O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MIVVLVDPRRPTLVPVEAIEFLRGEVQYTEEMPVAVPWSLPAARSAHAGNDAPVLLSSDPNHPAVITRLAAGARLISAPDSQRGERLVDAVAMMDKLRTAGPWESEQTHDSLRRYLLEETYELLDAVRSGSVDQLREELGDLLLQVLFHARIAEDASQSPFTIDDVADTLMRKLGNRAPGVLAGESISLEDQLAQWEAAKASEKARKSVADDVHTGQPALALAQKVIQRAQKAGLPAHLIPDEITSVSVSADVDAENTLRTAVLDFIDRLRCAERAIAVARRGSNVAEQLDVTPLGVITEQEWLAHWPTAVNDSRGGSKKRKGMR fold5_WT_idx003898 test +nad+ O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MIVVLVDPRRPALVPVDAVEFLTGDVQYTEEMPVKVPWSLPSARPAYDGEDAPVLLSSDPEHPVVKARLAAGDRLIAAPEPQPGERLVDAVALMDKLRTSGPWESEQTHDSLRRYLLEETYELFDAVRSGNADELREELGDVLLQVLFHARIAEDAPHHPFSIDDVADALVRKLGNRVPAVLAGESISLDEQLAQWEERKAQEKKVKARASSMDDVPTGQPALALAQKVLARVSQAGLPAELIPASLTSVSVSADTDSENELRTAVLEFMDTVREVEAAVAAGRRGEDVPEELDVAPLGVISEDEWRAYWPGAESSASEAEPEE fold5_WT_idx003901 test +nad+ N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1 MIVVLVDPRRPALVPVDAVEFLTGDVQYTEEMPVKVPWSLPSARPAYDGEDAPVLLSSDPEHPVVKARLAAGDRLIAAPEPQPGERLVDAVALMDKLRTSGPWESEQTHDSLRRYLLEETYELFDAVRSGNADELREELGDVLLQVLFHARIAEDAPHHPFSIDDVADALVRKLGNRVPAVLAGESISLDEQLAQWEERKAQEKKVKARASSMDDVPTGQPALALAQKVLARVSQAGLPAELIPASLTSVSVSADTDSENELRTAVLEFMDTVREVEAAVAAGRRGEDVPEELDVAPLGVISEDEWRAYWPGAESSASEAEPEE fold5_WT_idx003903 test +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKIVLVLYDAGKHAADEEKLYGCTENKLGIANWLKDQGHELITTSDKEGETSELDKHIPDADIIITTPFHPAYITKERLDKAKNLKLVVVAGVGSDHIDLDYINQTGKKISVLEVTGSNVVSVAEHVVMTMLVLVRNFVPAHEQIINHDWEVAAIAKDAYDIEGKTIATIGAGRIGYRVLERLLPFDPKELLYYDYQALPKEAEEKVGARRVENIEELVAQADIVTVNAPLHAGTKGLINKELLSKFKKGAWLVNTARGAICVAEDVAAALESGQLRGYGGDVWFPQPAPKDHPWRDMRNKYGAGNAMTPHYSGTTLDAQTRYAEGTKNILESFFTGKFDYRPQDIILLNGEYVTKAYGKHDKK fold5_MD_idx003910 test +d-glyceraldehyde 3-phosphate O=P([O-])([O-])OP(=O)([O-])[O-] MSFRFGQHLIKPSVVFLKTELSFALVNRKPVVPGHVLVCPLRPVERFRDMSPEEVADLFQAAQRVGTVVEKHFQGTSLTFSMQDGPEAGQTVKHVHVHILPRKAGDFHRNDSIYDALEKHDREDKDSPALWRSEEEMAAEAAALRVYFQ fold5_WT_idx003912 test +glycerate 1,3-bisphosphate N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MREDTKVYDITIIGGGPVGLFTAFYGGMRQASVKIIESLPQLGGQLSALGPEKYIYDVAGFPKIRAQELINNLKEQMAKFDQTICLEQAVESVEKQADGVFKLVTNEETHYSKTVIITAGNGAFKPRKLELENAEQYEGKNLHYFVDDLQKFAGRRVAILGGGDSAVDWALMLEPIAKEVSIIHRRDKFRAHEHSVENLHASKVNVLTPFVPAELIGEDKIEQLVLEEVKGDRKEILEIDDLIVNYGFVSSLGPIKNWGLDIEKNSIVVKSTMETNIEGFFAAGDICTYEGKVNLIASGFGEAPTAVNNAKAYMDPKARVQPLHSTSLFENK fold5_MD_idx003919 test +4-aminobutanal N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MADWVTGKVTKVQNWTDALFSLTVHAPVLPFTAGQFTKLGLEIDGERVQRAYSYVNSPDNPDLEFYLVTVPDGKLSPRLAALKPGDEVQVVSEAAGFFVLDEVPHCETLWMLATGTAIGPYLSILQLGKDLDRFKNLVLVHAARYAADLSYLPLMQELEKRYEGKLRIQTVVSRETAAGSLTGAIPALIESGELESTIGLPMNKETSHVMLCGNPQMVRDTQQLLKETRQMTKHLRRRPGHMTAEHYW fold5_MD_idx003929 test +propanal CCC=O MTKKIKCALIGPGNIGTDLLAKLQRSPVLEPIWMVGIDPESDGLKRAREMGIKTTADGVDGLIPHMQADGVQIVFDATSAYVHADNSRKVNALGALMIDLTPAAIGPFCVPTVNLKEHVGKGEMNVNMVTCGGQATIPMVAAVSRVQPVAYGEIVATVSSKSAGPGTRKNFDEFTRTTAGAVEKVGGAKKGKAIIILNPAEPPLIMRDTVHCLLESEPDQAKITESIHAMIKEVQKYVPGYKLVNGPVFDGLRVSVYLEVEGLGDYLPKYAGNLDIMTAAAARTAEMFAEEILAGQLTLQPVHA fold5_MD_idx003933 test +nadp+ NCCC[C@H](N)C(=O)O MKNFRLSEKEVKTLAKRIPTPFLVASLDKVEENYQFMRRHLPRAGVFYAMKANPTPEILSLLAGLGSHFDVASAGEMEILHELGVDGSQMIYANPVKDARGLKAAADYNVRRFTFDDPSEIDKMAKAVPGADVLVRIAVRNNKALVDLNTKFGAPVEEALDLLKAAQDAGLHAMGICFHVGSQSLSTAAYEEALLVARRLFDEAEEMGMHLTDLDIGGGFPVPDAKGLNVDLAAMMEAINKQIDRLFPDTAVWTEPGRYMCGTAVNLVTSVIGTKTRGEQPWYILDEGIYGCFSGIMYDHWTYPLHCFGKGNKKPSTFGGPSCDGIDVLYRDFMAPELKIGDKVLVTEMGSYTSVSATRFNGFYLAPTIIFEDQPEYAARLTEDDDVKKKAAV fold5_WT_idx003946 test +propanal Cc1ncc(COP(=O)(O)O)c(C=O)c1O MMEPSEYHEYQARGKEMVDYICQYLSTVRERQVTPNVKPGYLRAQIPSSAPEEPDSWDSIFGDIEQIIMPGVVHWQSPHMHAYYPALTSWPSLLGDMLADAINCLGFTWASSPACTELEMNIMDWLAKMLGLPDFFLHHHPSSQGGGVLQRTVSESTLIALLAARKNKILEMKAHEPNADESSLNARLVAYASDQAHSSVEKAGLISLVKIKFLPVDDNFSLRGEALQKAIEEDKQQGLVPVFVCATLGTTGVCAFDKLSELGPICAREGLWLHVDAAYAGTAFLRPELRGFLKGIEYADSFTFNPSKWMMVHFDCTGFWVKDKYKLQQTFSVNPIYLRHANSGVATDFMHWQIPLSRRFRSIKLWFVIRSFGVKNLQAHVRHGTDMAKYFESLVRSDPVFEIPAERHLGLVVFRLKGPNCLTESVLKEIAKTGQVFLIPATIQDKLIIRFTVTSQFTTKDDILRDWNLIREAANLVLSQHCTSQPSPRAKNLIPPPVTRDSKDLTNGLSLESVNEGGDDPVQVRKIFRLPGDSLETTMDPFDDCFSEEASDTTKHKLSSFLFSYLSVQNKKKTMRSLSCNSMPMSAQKSPPPDASVKHGGFFRARIFSGFPEEMMMMKKGGFKKLIKFYSVPSFPECSSQCGTLQLPCCPLQAMV fold5_WT_idx003975 test +propanal N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MTMMTATQALSVNPATGQTLAAMPWANAQEIEHALSLAASGFKKWKMTSVAQRAQTLRDIGQALRAHAEEMAQCITREMGKPIKQARAEVTKSAALCDWYAEHGPAMLNPEPTLVENQQAVIEYRPLGVILAIMPWNFPLWQVLRGAVPILLAGNSYLLAHAPNVTGCAQMIARILAEAGTPAGVYGWVNANNEGVSQMINDPRIAAVTVTGSVRAGAAIGAQAGAALKKCVLELGGSDPFIVLNDADLELAVKAAVAGRYQNTGQVCAAAKRFIVEEGIAQAFTDRFVAAAAALKMGDPLVEENDLGPMARFDLRDELHQQVQASVAEGARLLLGGEKIAGEGNYYAATVLADVTPDMTAFRQELFGPVAAITVAKDAAHALALANDSEFGLSATIFTADDTLAAEMAARLECGGVFINGYSASDARVAFGGVKKSGFGRELSHFGLHEFCNVQTVWKNRV fold5_MD_idx003976 test +propanal O=CCCC(=O)O MTMMTATQALSVNPATGQTLAAMPWANAQEIEHALSLAASGFKKWKMTSVAQRAQTLRDIGQALRAHAEEMAQCITREMGKPIKQARAEVTKSAALCDWYAEHGPAMLNPEPTLVENQQAVIEYRPLGVILAIMPWNFPLAQVLRGAVPILLAGNSYLLKHAPNVTGCAQMIARILAEAGTPAGVYGWVNANNEGVSQMINDPRIAAVTVTGSVRAGAAIGAQAGAALKKCVLELGGSDPFIVLNDADLELAVKAAVAGRYQNTGQVCAAAKRFIVEEGIAQAFTDRFVAAAAALKMGDPLVEENDLGPMARFDLRDELHQQVQASVAEGARLLLGGEKIAGEGNYYAATVLADVTPDMTAFRQELFGPVAAITVAKDAAHALALANDSEFGLSATIFTADDTLAAEMAARLECGGVFINGYSASDARVAFGGVKKSGFGRELSHFGLHEFCNVQTVWKNRV fold5_MD_idx003978 test +benzaldehyde O=CCP(=O)(O)O MTNAEVTIAVRHEPMRIAGRLVDTDDRVEVRYPWNDTVVGTVPAGRAEHAREAFAIAAAYQPKLTRYERQKILLATAEALAARKEEISDVITLELGISKADSLYEVGRAFDVFTLAGQMCIRDDGEIFSCDLTPHGKARKIFTMREPLTAISAITPFNHPLNMVAHKVAPAIATNNCVVVKPTELTPMTALLLADILYEAGLPPEMLSVVTGWPADIGMEMITNPHVDLVTFTGSVPVGKLIAANAHYKRQVLELGGNDPLIILNDLSDDDLARAADLAVAGATKNSGQACTAVKRILCQESVADRFVPLVLERAKRLRFGDPMDRSTDLGTVIHEKAAALFEERVMRAAEEGADILYHPGRSGALLPPIVVDRVPHQSDLVLEETFGPIIPIVRVPDDDDATITLSNSTAFGLSSGVCTNDYRRMQKYIAGLKVGTVNIWEVPGYRIEMSPFGGIKDSGNGYKEGVIEAMKSFTNVKTFSLPWP fold5_MD_idx004013 test +benzaldehyde O=C(O)C(=O)c1ccccc1 MASVHGTTYELLRRQGIDTVFGNPGSNELPFLKDFPEDFRYILALQEACVVGIADGYAQASRKPAFINLHSAAGTGNAMGALSNAWNSHSPLIVTAGQQTRAMIGVEALLTNVDAANLPRPLVKWSYEPASAAEVPHAMSRAIHMASMAPQGPVYLSVPYDDWDKDADPQSHHLFDRHVSSSVRLNDQDLDILVKALNSASNPAIVLGPDVDAANANADCVMLAERLKAPVWVAPSAPRCPFPTRHPCFRGLMPAGIAAISQLLEGHDVVLVIGAPVFRYHQYDPGQYLKPGTRLISVTCDPLEAARAPMGDAIVADIGAMASALANLVEESSRQLPTAAPEPAKVDQDAGRLHPETVFDTLNDMAPENAIYLNESTSTTAQMWQRLNMRNPGSYYFCAAGGLGFALPAAIGVQLAEPERQVIAVIGDGSANYSISALWTAAQYNIPTIFVIMNNGTYGALRWFAGVLEAENVPGLDVPGIDFRALAKGYGVQALKADNLEQLKGSLQEALSAKGPVLIEVSTVSPVK fold5_WT_idx004014 test +propanal CCCCCC/C=C/C=O MAAKKVFGSAEASNLVTELRRSFDDGVTRGYEWRVTQLKKLMIICDNHEPEIVAALRDDLGKPELESSVYEVSLLRNSIKLALKQLKNWMAPEKAKTSLTTFPASAEIVSEPLGVVLVISAWNYPFLLSIDPVIGAISAGNAVVLKPSTLAPASSALLTKLLEQYLDPSAVRVVEGARTETSALLEQKWDKIFYTGSSKVGRVIMAAAAKHLTPVVLELGGKSPVVVDSDTDLKVTVRRIIVGKWGCNNGQACVSPDYILTTKEYAPKLIDAMKLELEKFYGKNPIESKDMSRIVNSNHFDRLSKLLDEKEVSDKIVYGGEKDRENLKIAPTILLDVPLDSLIMSEEIFGPLLPILTLNNLEESFDVIRSRPKPLAAYLFTHNKKLKERFAATVSAGGIVVNDIAVHLALHTLPFGGVGESGMGAYHGKFSFDAFSHKKAVLYRSLFGDSAVRYPPYSRGKLRLLKALVDSNIFDLFKVLLGLA fold5_MD_idx004017 test +hexanal C[C@@H](C(=O)O)C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MRRCEVNSKPISEYFGIPCENREMAKCLLTSSLSVRTKLLQTGVSLYNTSHGFHEEEVKKILEQFPGGSIDLLKKQNGIGILTLNNPNKMNAFSGVMMLQLLERVIELENWTEGKGLIIHGAKNTFCSGSDLNAVKALSTPESGVALSMFMQNTLTRFMRLPLISVALVQGWAMGGGAELTTACDFRLMTEESVIRFVHKEMGIVPSWGGTSRLVEIIGSRQALKVLSGTLKLDSKEALNIGLTDEVLQPSDETTALEQAQEWLEKFVSGPPQVIRGLKKSVCSARELYIEEALQNERDVLETLWGGPANLEAIAKKGKHTK fold5_WT_idx004023 test +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAAKKVFGSAEASNLVTELRRSFDDGVTRGYEWRVTQLKKLMIICDNHEPEIVAALRDDLGKPELESSVYEVSLLRNSIKLALKQLKNWMAPEKAKTSLTTFPASAEIVSEPLGVVLVISAWNYPFLLSIDPVIGAISAGNAVVLKPSDLAPASSALLTKLLEQYLDPSAVRVVEGAVTETSALLEQKWDKIFYTGSSKIGRVIMAAAAKHLTPVVLELGGKSPVVVDSDTDLKVTVRRIIVGKWGCNNGQACVSPDYILTTKEYAPKLIDAMKLELEKFYGKNPIESKDMSRIVNSNHFDRLSKLLDEKEVSDKIVYGGEKDRENLKIAPTILLDVPLDSLIMSEEIFGPLLPILTLNNLEESFDVIRSRPKPLAAYLFTHNKKLKERFAATVSAGGIVVNDIAVHLALHTLPFGGVGESGMGAYHGKFSFDAFSHKKAVLYRSLFGDSAVRYPPYSRGKLRLLKALVDSNIFDLFKVLLGLA fold5_MD_idx004026 test +nadp+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAAKKVFGSAEASNLVTELRRSFDDGVTRGYEWRVTQLKKLMIICDNHEPEIVAALRDDLGKPELESSVYEVSLLRNSIKLALKQLKNWMAPEKAKTSLTTFPASAEIVSEPLGVVLVISAWNYPFLLSIDPVIGAISAGNAVVLKPSNLAPASSALLTKLLEQYLDPSAVRVVEGAVTETSALLEQKWDKIFYTGSSKGGRVIMAAAAKHLTPVVLELGGKSPVVVDSDTDLKVTVRRIIVGKWGCNNGQACVSPDYILTTKEYAPKLIDAMKLELEKFYGKNPIESKDMSRIVNSNHFDRLSKLLDEKEVSDKIVYGGEKDRENLKIAPTILLDVPLDSLIMSEEIFGPLLPILTLNNLEESFDVIRSRPKPLAAYLFTHNKKLKERFAATVSAGGIVVNDIAVHLALHTLPFGGVGESGMGAYHGKFSFDAFSHKKAVLYRSLFGDSAVRYPPYSRGKLRLLKALVDSNIFDLFKVLLGLA fold5_MD_idx004034 test +feruloyl-coa N=c1nc(O)c2c([nH]1)NCC([C@H](O)[C@H](O)CO)=N2 MIFKSLKIFPFYQIYGFRFLKGMIFKKKIHLSKLNKNHDLIHIHSLTLKSIVGKNSWAQRLLQPVVLTLSMGINASLSGNMDDLSYSIDYATVYKEVFKLVENSKFENLLDLSDKISKVVLGDKCKGNWVKVIAETPKGHLLAETGLQIIRRKDGIREIDDQFFIKNLSLYTIIGINPEERVNKQNIIIDLILFKSSINLECKDDFIINTYNIEKLLKEIVKHVEESTFKTIEALALSIARISCISHNIEKIIVKVKKSCALAFAESAGVEIVRSRSCFSSNNYIKSENSIDNEAVYISLGSNLGNRIKFILDAIEKMSIKGIKVLKTSMLYESKPMYFKDQPAFYNAVCKVQTSLHPEQLLFELQLIEKELGRVKVIDKGPRCIDLDIVFYGRKIINSESLIIPHPRVLERSFVLKPLLDISGDLVHPVTGLSIASYFEKIVDHDIKPVLPFLYKNKSIDFSFRSYKAPTYIMAILNLTPDSFFDGGIHSYDSVLIDVEKFINAGATIIDIGGQSTRPGSYIIPLEEEIFRVIPAIKYLQKTYPDILISIDTFRSEVAEQAVKAGASLVNDISGGRYDPKMFNTVARLKVPICIMHMRGNFLNMDNLTDYGTDIIEQITIELEKLLNSAEKSGIPRWNIILDPGLGFSKTLHQNIELLRRFNELKSKNCFNGLPWLLGPSRKRFTGFITGDNMPKDRIWGTVAAVVASISGGCDIIRVHDVYEMYKISKMSDAIWKEIY fold5_WT_idx004042 test +feruloyl-coa COc1cc(C=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)O)ccc1O MPAAAPAPTAANTTSSGSGQTVCVTGAGGFIASWIVKLLLERGYTVRGTVRNPDDSKNSHLKELEGAEERLTLHKVDLLDLESVKAVINGCDGIIHTASPVTDNPEEMVEPAVNGAKNVIIAAAEAKVRRVVFTSSIGAVYMDPSRNIDEVVDESCWSNLEYCKNTKNWYCYGKAVAEQAAWDEAKARGVDLVVVNPVLELGPLLQSTMNASTIHILKYLTGSAKTYANATQAYVHVKDVALAHVLVYEIPSASGRYLCSESSLHRGELVEILAKYFPEYPIPTKCSDEKNPRAKAYTFSNKRLKDLGLEFTPVHQCLYDTVKSLQDKGHLPLPTK fold5_MD_idx004042 test +sinapoyl-coa COc1cc(C=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)O)ccc1O MPAAAPAPTAANTTSSGSGQTVCVTGAGGVIASWIVKLLLERGYTVRGTVRNPDDSKNSHLKELEGAEERLTLHKVDLLDLESVKAVINGCDGIIHTASPVTDNPEEMVEPAVNGAKNVIIAAAEAKVRRVVFTSSIGAVYMDPSRNIDEVVDESCWSNLEYCKNTKNWYCYGKAVAEQAAWDEAKARGVDLVVVNPVLVLGPLLQSTMNASTIHILKYLTGSAKTYANATQAYVHVKDVALAHVLVYEIPSASGRYLCSESSLHRGELVEILAKYFPEYPIPTKCSDEKNPRAKAYTFSNKRLKDLGLEFTPVHQCLYDTVKSLQDKGHLPLPTK fold5_MD_idx004046 test +caffeoyl-coa COc1cc(C=O)cc(OC)c1 MVSAHFILIHTICHGAWLWYKLIPLLQSAGHNATAIDLVASGIDPRQLEQIGTWEQYSEPLFTLIESIPEGKKVILVGESGGGINIALAAEKYPEKVSALVFHNALMPDIDHSPAFVYKKFSEVFTDWKDSIFSNYTYGNDTVTAVELGDRTLAENIFSNSPIEDVELAKHLVRKGSFFEQDLDTLPNFTSEGYGSIRRVYVYGEEDQIFSRDFQLWQINNYKPDKVYCVPSADHKIQISKVNELAQILQEVANSASDLLAVA fold5_WT_idx004052 test +nadph CCC/C=C/C=O MVSAHFILIHTICHGAWLWYKLIPLLQSAGHNATAIDLVASGIDPRQLEQIGTWEQYSEPLFTLIESIPEGKKVILVGESGGGINIALAAEKYPEKVSALVFHNALMPDIDHSPAFVYKKFSEVFTDWKDSIFSNYTYGNDTVTAVELGDRTLAENIFSNSPIEDVELAKHLVRKGSFFEQDLDTLPNFTSEGYGSIRRVYVYGEEDQIFSRDFQLWQINNYKPDKVYCVPSADHKIQISKVNELAQILQEVANSASDLLAVA fold5_WT_idx004055 test +nad+ C[N+](C)(C)CC=O MAFPIPARQLFIDGEWREPIKKNRIPVINPSTEEIIGDIPAATAEDVEVAVVAARRAFRRNNWSATSGAHRATYLRAIAAKITEKKDHFVKLETIDSGKPFDEAVLDIDDVASCFEYFAGQAEALDGKQKAPVTLPMERFKSHVLRQPLGVVGLISPWNYPLLMATWKIAPALAAGCTAVLKPSELASVTCLEFGEVCNEVGLPPGVLNILTGLGPDAGAPLVSHPDVDKIAFTGSSATGSKVMASAAQLVKPVTLELGGKSPIVVFEDVDIDKVVEWTIFGCFWTNGQICSATSRLLVHESIAAEFVDKLVKWTKNIKISDPFEEGCRLGPVISKGQYDKIMKFISTAKSEGATILYGGSRPEHLKKGYYIEPTIVTDISTSMQIWKEEVFGPVLCVKTFSSEDEAIALANDTEYGLAAAVFSNDLERCERITKALEVGVVWVNCSQPCFVQAPWGGIKRSGFGRELGEWGIQNYLNIKQVTQDISDEPWGWYKSP fold5_MD_idx004076 test +4-hydroxybenzaldehyde N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MTKKIKCALIGPGNIGTDLLAKLQRSPVLEPIWMVGIDPESDGLKRAREMGIKTTADGVDGLIPHMQADGVQIVFDATSAYVHADNSRKVNALGALMIDLTPAAIGPFCVPTVNLKEHVGKGEMNVNMVTCGGQATIPMVAAVSRVQPVAYGEIVATVSSKSAGPGTRKNIDEFTRTTAGAVEKVGGAKKGKAIIILNPAEPPLIMRDTVHCLLESEPDQAKITESIHAMIKEVQKYVPGYKLVNGPVFDGLRVSVYLEVEGLGDYLPKYAGNLDIMTAAAARTAEMFAEEILAGQLTLQPVHA fold5_WT_idx004082 test +4-hydroxybenzaldehyde N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKLEGKKVTVHDMTLRDGMHPKRHQMTLEQMKSIACGLDAAGIPLIEVTHGDGLGGSSVNYGFPAHSDEEYLGAVIPLMKQAKVSALLLPGIGTVEHLKMAKDLGVNTIRVATHCTEADVSEQHITQSRKLGLDTVGFLMMAHMASPEKLVSQALLMQGYGANCIYVTDSAGYMLPDDVKARLSAVRAALKPETELGFHGHHNLAMGVANSIAAIEAGATRIDAAAAGLGAGAGNTPMEVFIAVCARMGIETGVDVFKIQDVAEDLVVPIMDHVIRIDRDSLTLGYAGVYSSFLLFAKRASAKYGVPARDILVELGRRGMVGGQEDMIEDTAMTMARERGLTLTAA fold5_WT_idx004083 test +4-hydroxy-3-methylbenzaldehyde [Co+2] MSWDLSTAKPPVVVDTTLRDGSHAHRHQYTVEEARAIAQALDEAGVYAIEVSHGDGLGGSSLQYGFSRTDEMELIRAVRETVRRAKVAALLLPGIGTRKELKEAVEAGIQMVRIATQCTEADISEQHFGMAKEMGLEAVGFLMMSHMRPPEFLAEQARLMEGYGADVVYIVDSAGAMLPEDAYARVKALKEALSRAKVGFHAHNNLGLAIGNTLAALAAGADWVDATLRGYGAGAGNAPLEVLAAVLDKAGLNPGLDVFKLLDAAEYVMGPILHFQPYPDRDSVAIGYAGVYSTFLLHAKRIGKELGVDPLAILLELGRRQAVAGQEDWILRVALELKEKEAGALAD fold5_WT_idx004085 test +4-methyl-2-oxopentanoate C[C@H](N)C(=O)O MAKRIVEPFRIKMVEKIRVPSREEREAALKEAGYNPFLLPSSAVYIDLLTDSGTNAMSDHQWAAMITGDEAYAGSRNYYDLKDKAKELFNYDYIIPAHQGRGAENILFPVLLKYKQKEGKAKNPVFISNFHFDTTAAHVELNGCKAINIVTEKAFDSETYDDWKGDFDIKKLKENIAQHGADNIVAIVSTVTCNSAGGQPVSMSNLKEVYEIAKQHGIFVVMDSARFCENAYFIKARDPKYKNATIKEVIFDMYKYADALTMSAKKDPLLNIGGLVAIRDNEEIFTLARQRCVPMEGFVTYGGLAGRDMAAMVQGLEEGTEEEYLHYRIGQVKYLGDRLREAGIPIQYPTGGHAVFVDCKKLVPQIPGDQFPAQAVINALYLESGVRAVEIGSFLLGRDPATGEQKHADMEFMRLTIARRVYTNDHMDYIADALIGLKEKFATLKGLEFEYEPPVLRHFTARLKPIE fold5_WT_idx004095 test +butanal CSC[C@H](N)C(=O)O MAKRIVEPFRIKMVEKIRVPSREEREAALKEAGYNPFLLPSSAVYIDLLTDSGTNAMSDHQWAAMITGDEAYAGSRNYYDLKDKAKELFNYDYIIPAHQGRGAENILFPVLLKYKQKEGKAKNPVFISNFHFDTTAAHVELNGCKAINIVTEKAFDSETYDDWKGDFDIKKLKENIAQHGADNIVAIVSTVTCNSAGGQPVSMSNLKEVYEIAKQHGIFVVMDSARFCENAYFIKARDPKYKNATIKEVIFDMYKYADALTMSAKKDPLLNIGGLVAIRDNEEIFTLARQRCVPMEGFVTYGGLAGRDMAAMVQGLEEGTEEEYLHYRIGQVKYLGDRLREAGIPIQYPTGGHAVFVDCKKLVPQIPGDQFPAQAVINALYLESGVRAVEIGSFLLGRDPATGEQKHADMEFMRLTIARRVYTNDHMDYIADALIGLKEKFATLKGLEFEYEPPVLRHFTARLKPIE fold5_WT_idx004099 test +nad+ O=C=O MPFHAEPLKPSDEIDMDLGHSVAAQKFKEIREVLEGNRYWARKVTSEEPEFMAEQVKGQAPNFLWIGCADSRVPEVTIMARKPGDVFVQRNVANQFKPEDDSSQALLNYAIMNVGVTHVMVVGHTGCGGCIAAFDQPLPTEENPGGTPLVRYLEPIIRLKHSLPEGSDVNDLIKENVKMAVKNVVNSPTIQGAWEQARKGEFREVFVHGWLYDLSTGNIVDLNVTQGPHPFVDDRVPRA fold5_WT_idx004104 test +phosphonate N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MLPKLVITHRVHDEILQLLAPHCELMTNQTDSTLTREEILRRCRDAQAMMAFMPDRVDADFLQACPELRVVGCALKGFDNFDVDACTARGVWLTFVPDLLTVPTAELAIGLAVGLGRHLRAADAFVRSGEFQGWQPRFYGTGLDNATVGFLGMGAIGLAMADRLQGWGATLQYHEAKALDTQTEQRLGLRQVACSELFASSDFILLALPLNADTLHLVNAELLALVRPGALLVNPCRGSVVDEAAVLAALERGQLGGYAADVFEMEDWARADRPQLIDPALLAHPNTLFTPHIGSAVRAVRLEIERCAAQNIIQVLAGERPINAANRLPKAEPAAC fold5_MD_idx004110 test +reduced glutathione N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MLPKLVITHRVHDEILQLLAPHCELMTNQTDSTLTREEILRRCRDAQAMMAFMPDRVDADFLQACPELRVVGCALKGFDNFDVDACTARGVWLTFVPDLLTVPTAELAIGLAVGLGRHLRAADAFVRSGEFQGWQPQFYGTGLDNATVGFLGMGAIGLAMADRLQGWGATLQYHEAKALDTQTEQRLGLRQVACSELFASSDFILLALPLNADTQHLVNAELLALVRPGALLVNPCRGSVVDEAAVLAALERGQLGGYAADVFEMEDWARADRPRLIDPALLAHPNTLFTPHIGSAVRAVRLEIERCAAQNIIQVLAGARPINAANRLPKAEPAAC fold5_MD_idx004115 test +nadh N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MLPKLVITHRVHDEILQLLAPHCELMTNQTDSTLTREEILRRCRDAQAMMAFMPDRVDADFLQACPELRVVGCALKGFDNFDVDACTARGVWLTFVPDLLTVPTAELAIGLAVGLGRHLRAADAFVRSGEFQGWQPQFYGTGLDNATVGILGMGAIGLAMADRLQGWGATLQYHEAKALDTQTEQRLGLRQVACSELFASSDFILLALPLNADTQHLVNAELLALVRPGALLVNPCRGSVVDEAAVLAALERGQLGGYAADVFEMEDWARADRPQLIDPALLAHPNTLFTPHIGSAVRAVRLEIERCAAQNIIQVLAGARPINAANRLPKAEPAAC fold5_MD_idx004120 test +prephenate O=C(O)[C@@H](CO)OP(=O)(O)O MPYIVDVYAREVLDSRGNPTVEVEVYTETGAFGRALVPSGASTGEYEAVELRDGDKDRYLGKGVLTAVNNVNEIIAPELLGFDVTEQNAIDQLLIELDGTENKGKLGANAILGVSMACARAAADFLQIPLYQYLGGFNSKTLPVPMMNIVNGGEHADNNVDIQEFMIMPVGAPNFREALRMGAQIFHSLKSVLSAKGLNTAVGDEGGFAPNLGSNEEALQTIVEAIEKAGFKPGEEVKLAMDAASSEFYNKEDGKYHLSGEGVVKTSAEMVDWYEELVSKYPIISIEDGLDENDWEGHKLLTERLGKKVQLVGDDLFVTNTKKLSEGIKNGVGNSILIKVNQIGTLTETFDAIEMAKRAGYTAVISHRSGETEDSTIADIAVATNAGQIKTGAPSRTDRVAKYNQLLRIEDQLAETAQYHGINSFYNLNK fold5_WT_idx004127 test +nadp+ CCCCCc1cc([O-])c(C/C=C(\C)CCC=C(C)C)c(O)c1C(=O)O MNCSAFSFWFVCKIIFFFLSFHIQISIANPRENFLKCFSKHIPNNVANPKLVYTQHDQLYMSILNSTIQNLRFISDTTPKPLVIVTPSNNSHIQATILCSKKVGLQIRTASGGHDAEGMSYISQVPFVVVDLRNMHSIKIDVHSQTAWVEAGATLGEVYYWINEKNENLSFPGGYCPTVGVGGHFSGGGYGALMRNYGLAADNIIDAHLVNVDGKVLDRKSMGEDLFWAIRGGGGENFGIIAAWKIKLVAVPSKSTIFSVKKNMEIHGLVKLFNKWQNIAYKYDKDLVLMTHFITKNITDNHGKNKTTVHGYFSSIFHGGVDSLVDLMNKSFPELGIKKTDCKEFSWIDTTIFYSGVVNFNTANFKKEILLDRSAGKKTAFSIKLDYVKKPIPETAMVKILEKLYEEDVGAGMYVLYPYGGIMEEISESAIPFPHRAGIMYELWYTASWEKQEDNEKHINWVRSVYNFTTPYVSQNPRLAYLNYRDLDLGKTNHASPNNYTQARIWGEKYFGKNFNRLVKVKTKVDPNNFFRNEQSIPPLPPHHH fold5_MD_idx004136 test +nadp+ O=C([O-])C[C@H](O)C(=O)[O-] MYRALRLLARSRPLVRAPAAALASAPGLGGAAVPSFWPPNAARMASQNSFRIEYDTFGELKVPNDKYYGAQTVRSTMNFKIGGVTERMPTPVIKAFGILKRAAAEVNQDYGLDPKIANAIMKAADEVAEGKLNDHFPLVVWQTGSGTQTNMNVNEVISNRAIEMLGGELGSKIPVHPNDHVNKSQSSNDTFPTAMHIAAAIEVHEVLLPGLQKLHDALDAKSKEFAQIIKIGRTHTQDAVPLTLGQEFSGYVQQVKYAMTRIKAAMPRIYELAAGGTAVGTGLNTRIGFAEKVAAKVAALTGLPFVTAPNKFEALAAHDALVELSGAMNTTACSLMKIANDIRFLGSGPRSGLGELILPENEPGSSIMPGKVNPTQCEAMTMVAAQVMGNHVAVTVGGSNGHFELNVFKPMMIKNVLHSARLLGDASVSFTENCVVGIQANTERINKLMNESLMLVTALNPHIGYDKAAKIAKTAHKNGSTLKETAIELGYLTAEQFDEWVKPKDMLGPK fold5_WT_idx004138 test +benzene dihydrodiol O=C(O)C(=O)CC1(C(=O)O)C=CC(O)C=C1 MVAELTALRDQIDEVDKALLNLLAKRLELVAEVGEVKSRFGLPIYVPEREASMLASRRAEAEALGVPPDLIEDVLRRVMRESYSSENDKGFKTLCPSLRPVVIVGGGGQMGRLFEKMLTLSGYQVRILEQHDWDRAADIVADAGMVIVSVPIHVTEQVIGKLPPLPKDCILVDLASVKNGPLQAMLVAHDGPVLGLHPMFGPDSGSLAKQVVVWCDGRKPEAYQWFLEQIQVWGARLHRISAVEHDQNMAFIQALRHFATFAYGLHLAEENVQLEQLLALSSPIYRLELAMVGQLFAQDPQLYADIIMSSERNLALIKRYYKRFGEAIELLEQGDKQAFIDSFRKVEHWFGDYAQRFQSESRVLLRQANDNRQ fold5_MD_idx004144 test +trans-1,2-dihydrobenzene-1,2-diol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAILSSMFNPSPPQGFCKKNIIKILKSLSMQNVLIVGVGFMGGSFAKSLRRSGFKGKIYGYDINPESISKAVDLGIIDEGTTSIAKVEDFSPDFVMLSSPVRTFREIAKKLSYILSEDATVTDQGAVKGKLVYDLENILGKRFVGGHPIAGTEKSGVEYSLDNLYEGKKVILTPTKKTDKKRLKLVKRVWEDVGGVVEYMSPELHDYVFGVVSHLPHAVAFALVDTLIHMSTPEVDLFKYPGGGFKDFTRIAKSDPIMWRDIFLENKENVMKAIEGFEKSLNHLKELIVREAEEELVEYLKEVKIKRMEID fold5_MD_idx004147 test +nadh O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O MEALNQSQAATGAPVITDLKVVPVAGHDSMLLNLSGAHGPLFTRNILILTDSSGHVGVGEVPGGEGIRKTLEDARHLLINQSIGNYQSLLNKVRNAFADRDVGGRGLQTFDLRIAVHAVTAVESALLDLLGQHLQVPVAALLGEGQQRDAVEMLGYLFYVGDRNKTDLGYRSEHEADNEWFRLRNKEALTPESVVALAEAAYDRYGFKDFKLKGGVLRGEDEIAAVTALSERFPDARITLDPNGAWSLKEAVALCRDQHHVLAYAEDPCGAENGYSGREVMAEFRRSTGLRTATNMIATDWRQMGHAIQLQSVDIPLADPHFWTMQGSVRVAQMCNEWGLTWGSHSNNHFDISLAMFTHVAAAAPGNITAIDTHWIWQDGQRLTKEPLQIKGGLVEVPKKPGLGVELDWDALMKAHEVYKSMGLGARDDATAMRYLVSGWEFNNKRPCMVR fold5_WT_idx004162 test +l-arogenate [Mg+2] MSSQFTTPVVTEMQVIPVAGHDSMLMNLSGAHAPFFTRNIVIIKDNSGHTGVGEIPGGEKIRKTLEDAIPLVVGKTLGEYKNVLTLVRNTFADRDAGGRGLQTFDLRTTIHVVTGIEAAMLDLLGQHLGVNVASLLGDGQQRSEVEMLGYLFFVGNRKATPLPYQSQPDDSCDWYRLRHEEAMTPDAVVRLAEAAYEKYGFNDFKLKGGVLAGEEEAESIVALAQRFPQARITLDPNGAWSLNEAIKIGKYLKGSLAYAEDPCGAEQGFSGREVMAEFRRATGLPTATNMIATDWRQMGHTLSLQSVDIPLADPHFWTMQGSVRVAQMCHEFGLTWGSHSNNHFDISLAMFTHVAAAAPGKITAIDTHWIWQEGNQRLTKEPFEIKGGLVQVPEKPGLGVEIDMDQVMKAHELYQKHGLGARDDAMGMQYLIPGWTFDNKRPCMVR fold5_WT_idx004165 test +l-arogenate Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)c(=O)nc1O MKVLVTGGAGFIGSNFVNYMVHKYPNYTFVNVDALTYAGNLENLKPVENAPNYTFVKADITDREKMEKLVADGVDVIVNFAAESHVDRSITEPDTFVKTNIMGTQILLDIARKCNINKYVQISTDEVYGTLGETGYFTEETPLAPNSPYSASKASADLLVRAYHETYGLPVNITRCSNNYGPYHFPEKLIPLMIINALHDKELPVYGDGLNIRDWLYVEDHCAAIDLVIHKGKDGEVYNVGGNNERTNIEIVKRILKELGKSENLIRFVKDRPGHDRRYAIDATKLKTELGWQPKYDFETGIVKTIQWYLDNRDWWERIISGDYQTYYEQQYKQRLEEVQR fold5_WT_idx004169 test +l-arogenate O=C(O)C(=O)CC1(C(=O)O)C=CC(O)C=C1 MALRCFPIWVCPQTTHHRSPLMGLAEFDADKRRRFCLWECSSSASQRAVTAIEGEIPFSRELKKSSDELGLTQETQSLSFHRDLSMLPKPLTANSLYSSDGDDSKVRISFQGIPGAYSETAALKAFPNCETVPCEQFEAAFQAVELWLVDKAVLPIENSVGGSIHRNYDLLLRHRLHIVQEVHLPVNHCLLGVPGVKKEDIKCVLSHPQALDQCVNSLNNLGIQRISAKDTATAAQTVSSSGKIDVGAIASVRAANIYGLDILAENIQDDVNNVTRFLILAREPMIPRTDRPYKTSIVFSLEEGPGVLFKALAVFALRSINLSKIESRPQRRRPLRVVDGSNNGSAKYFDYLFYIDFEASMADTRAQHALGHLQEFASFIRILGCYPMDLVR fold5_WT_idx004170 test +acryloyl-coa O=C([O-])[C@@H](O)[C@H](O)[C@H](O)CO MRTIIALETHDVRFPTSRELDGSDAMNPDPDYSAAYVVLRTDGAEDLAGYGLVFTIGRGNDVQTAAVAALAEHVVGLSVDKVIADLGAFARRLTNDSQLRWLGPEKGVMHMAIGAVINAAWDLAARAANKPLWRFIAELTPEQLVDTIDFRYLSDALTRDEALAILRDAQPQRAARTATLIEQGYPAYTTSPGWLGYSDEKLVRLAKEAVADGFRTIKLKVGANVQDDIRRCRLARAAIGPDIAMAVDANQRWDVGPAIDWMRQLAEFDIAWIEEPTSPDDVLGHAAIRQGITPVPVSTGEHTQNRVVFKQLLQAGAVDLIQIDAARVGGVNENLAILLLAAKFGVRVFPHAGGVGLCELVQHLAMADFVAITGKMEDRAIEFVDHLHQHFLDPVRIQHGRYLAPEVPGFSAEMHPASIAEFSYPDGRFWVEDLAASKAKA fold5_WT_idx004174 test +acryloyl-coa C=CC1=C(C)C(/C=c2\[nH]/c(=C\c3[nH]c(/C=C4\N=C(O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)=NC1=O MSENFAVATPVRVGIVGTGYAAQRRAEVFRGDRRSQLVSFWGNSEANTAKFADTFGVRPQQSWQALINDPEIDLVLIATINQLHGAIAEAALQAGKHVVLEYPLALTYAMGKKLQQLAREKGKLLHVEHIELLGGVHQAIRQNLGKIGEVFYARYSTIMGQNPAPQRWAYHHQQFGFPLVAALSRISRFTDLFGTVQQVDAQCRFWDQPNPEYFRACLATAYLQFNNGLKAEVIYGKGEVFHQNERIFTLHGDRGTLIFVGETGRLIQGQTETEITVGSRRGLFRQDTEAVLDYLTTGKPLYVDLEASLYALEVADLCAQACGYKVEN fold5_MD_idx004174 test +ferricenium hexafluorophosphate CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C MSWWWAGAIGAAKKRLEEDDAQPKHSSVALIVGVTGIIGNSLAEILPLADTPGGPWKVYGVARRTRPAWHEDNPINYVQCDISDPDDSQAKLSPLTDVTHVFYVTWANRSTEQENCEANSKMFRNVLDAVIPNCPNLKHISLQTGRKHYMGPFESYGKIESHDPPYTEDLPRLKYMNFYYDLEDIMLEEVEKKEGLTWSVHRPGMIFGFSPYSMMNLVGTLCVYAAICKHEGKVLRFTGCKAAWDGYSDCSDADLIAEHHIWAAVDPYAKNEAFNVSNGDVFKWKHFWKVLAEQFGVGCGEYEEGVDLKLQDLMKGKEPVWEEIVRENGLTPTKLKDVGIWWFGDVILGNECFLDSMNKSKEHGFLGFRNSKNAFISWIDKAKAYKIVP fold5_MD_idx004182 test +rb+ N[C@@H](CC1(C(=O)O)C=CC(O)C=C1)C(=O)[O-] MQTISPAFSCDLKSVIQPNLTAKKARYSHVNGKRVSVRCSYRSESFSFPNGVGSSRADWQSSCAILASKVVSAENSSSVAVVNGHSNGSVDLSLVPSKSQHNGKPGLIQPLTITDLSPAPSHGSTLRVAYQGVPGAYSEAAAGKAYPNSEAIPCDQFDVAFQAVELWIADRAVLPVENSLGGSIHRNYDLLLRHRLHIVGEVQIPVHHCLLALPGVRTDCITRVISHPQALAQTEGSLNKLTPKAAIEAFHDTAAAAEYIAANNLHDTAAVASARAAELYGLQILADGIQDDAGNVTRFLMLARDPIIPRTDRPFKTSIVFAAQEHKGTSVLFKVLSAFAFRNISLTKIESRPHQNCPVRVVGDENVGTSKHFEYTFYVDFEASMAEARAQNALAEVQEYTSFLRVLGSYPMDMTPWSTLPSEDV fold5_WT_idx004185 test +fumarate CC=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MIVKPMVRNNICLNAHPQGCKKGVEDQIEYTKKRITAEVKAGAKAPKNVLVLGCSNGYGLASRITAAFGYGAATIGVSFEKAGSETKYGTPGWYNNLAFDEAAKREGLYSVTIDGDAFSDEIKAQVIEEAKKKGIKFDLIVYSLASPVRTDPDTGIMHKSVLKPFGKTFTGKTVDPFTGELKEISAEPANDEEAAATVKVMGGEDWERWIKQLSKEGLLEEGCITLAYSYIGPEATQALYRKGTIGKAKEHLEATAHRLNKENPSIRAFVSVNKGLVTRASAVIPVAPLYLASLFKVMKEKGNHEGCIEQITRLYAERLYRKDGTIPVDEENRIRIDDWELEEDVQKAVSALMEKVTGENAESLTDLAGYRHDFLASNGFDVEGINYEAEVERFDRI fold5_MD_idx004206 test +l-dihydroorotate N[C@@H](CC(=O)O)C(=O)O MSNNIRIEEDLLGTREVPADAYYGVHTLRAIENFYISNNKISDIPEFVRGMVMVKKAAAMANKELQTIPKSVANAIIAACDEVLNNGKCMDQFPVDVYQGGAGTSVNMNTNEVLANIGLELMGHQKGEYQYLNPNDHVNKCQSTNDAYPTGFRIAVYSSLIKLVDAINQLREGFERKAVEFQDILKMGRTQLQDAVPMTLGQEFRAFSILLKEEVKNIQRTAELLLEVNLGATAIGTGLNTPKEYSPLAVKKLAEVTGFPCVPAEDLIEATSDCGAYVMVHGALKRLAVKMSKICNDLRLLSSGPRAGLNEINLPELQAGSSIMPAKVNPVVPEVVNQVCFKVIGNDTTVTMAAEAGQLQLNVMEPVIGQAMFESVHILTNACYNLLEKCINGITANKEVCEGYVYNSIGIVTYLNPFIGHHNGDIVGKICAETGKSVREVVLERGLLTEAELDDIFSVQNLMHPAYKAKRYTDESEQ fold5_WT_idx004214 test +hexanoyl-coa N[C@@H](CO)C(=O)O MQDTLLTLDTPAAVIDLDRMQRNIARMQQRMDAQGVRLRPHVKTSKSVPVAAAQRAAGASGITVSTLKEAEQFFAAGTTDILYAVSMAPHRLPQALQLRRRGCDLKLIVDSVAAAQAIAAFGREQGEAFEVWIEIDTDGHRSGVGADDTPLLLAIGRTLHDGGMRLGGVLTHAGSSYELDTPEALQALAERERAGCVQAAEALRAAGLPCPVVSVGSTPTALAASRLDGVTEVRAGVYVFFDLVMRNIGVCAAEDVALSVLATVIGHQADKGWAIVDAGWMAMSRDRGTARQKQDFGYGQVCDLQGRVMPGFVLTGANQEHGILARADGAAEADIATRFPLGTRLRILPNHACATGAQFPAYQALAADGSVQTWERLHGW fold5_WT_idx004217 test +phenazine methosulfate N[C@@H](CO)C(=O)O MMSGEPLHVKTPIRDSMALSKMAGTSVYLKMDSAQPSGSFKIRGIGHFCKRWAKQGCAHFVCSSAGNAGMAAAYAARQLGVPATIVVPSTTPALTIERLKNEGATVKVVGELLDEAFELAKALAKNNPGWVYIPPFDDPLIWEGHASIVKELKETLWEKPGAIALSVGGGGLLCGVVQGLQEVGWGDVPVIAMETFGAHSFHAATTAGKLVSLPKITSVAKALGVKTVGAQALKLFQEHPIFSEVISDQEAVAAIEKFVDDEKILVEPACGAALAAVYSHVIQKLQLEGNLRTPLPSLVVIVCGGSNISLAQLRALKEQLGMTNRLPK fold5_WT_idx004218 test +butanoyl-coa O=C=O MQEILDAILSGDAASADYAALALPESYRAVTLHKGEERMFDGLASRDKDPRKSLHLDDVPLPELGPGEALVAVMASSVNYNDVWSSIFEPVSTFGFLERYGRLSPLTARHDLPYHVLGSDLAGVVLRTGAGVNAWKPGDEVVAHCLSVELESPDGHNDTMMDPEQRIWGFETNFGGLAQLALVKTNQLLPKPKHLTWEEAASPGLVNSTAYRQLVSRNGAGLKQGDNVLIWGASGGLGSYATQYALAGGATPICVVSSPRKADICRAMGAEAIIDRSAEGYRFWKDEHHQDPREWKRLGGKIREFTGGEDVDIVFEHPGRETFGASVYVTRKGGTIVTCASTSGYMHQYDNRYLWMSLKRIVGSHFANYREAFEANRLVAKGKIHPTLSKVYALEETGQAALDVHHNKHQGKVGVLCLAPREGLGVTDPELRSKHLTKINAFRNV fold5_MD_idx004221 test +3-methylbutanoyl-coa O=C=O MQEILDAILSGDAASADYAALALPESYRAVTLHKGEERMFDGLASRDKDPRKSLHLDDVPLPELGPGEALVAVMASSVNYNTVWSSIFEPVSTFGFLERYGRLSPLTARHDLPYHVLGSDLAGVVLRTGAGVNAWKPGDEVVAHCLSVELESPDGHNDTMMDPEQRIWGFATNFGGLAQLALVKTNQLLPKPKHLTWEEAASPGLVNSTAYRQLVSRNGAGLKQGDNVLIWGASGGLGSYATQYALAGGATPICVVSSPRKADICRAMGAEAIIDRSAEGYRFWKDEHHQDPREWKRLGGKIREFTGGEDVDIVFEHPGRETFGASVYVTRKGGTIVTCASTSGYMHQYDNRYLWMSLKRIVGSHFANYREAFEANRLVAKGKIHPTLSKVYALEETGQAALDVHHNKHQGKVGVLCLAPREGLGVTDPELRSKHLTKINAFRNV fold5_MD_idx004228 test +glutaryl-coa O=C=O MQEILDAILSGDAASADYAALALPESYRAVTLHKGEERMFDGLASRDKDPRKSLHLDDVPLPELGPGEALVAVMASSVNYNTVWSSIFEPVSTFGFLERYGRLSPLTARHDLPYHVLGSDLAGVVLRTGAGVNAWKPGDEVVAHCLSVELESPDGHNDTMMDPEQRIWGYETNFGGLAQLALVKTNQLLPKPKHLTWEEAASPGLVNSTAYRQLVSRNGAGLKQGDNVLIWGASGGLGSYATQYALAGGATPICVVSSPRKADICRAMGAEAIIDRSAEGYRFWKDEHHQDPREWKRLGGKIREFTGGEDVDIVFEHPGRETFGASVYVTRKGGTIVTCASTSGYMHQYDNRYLWMSLKRIVGSHFANYREAFEANRLVAKGKIHPTLSKVYALEETGQAALDVHHNKHQGKVGVLCLAPREGLGVTDPELRSKHLTKINAFRNV fold5_MD_idx004231 test +glutaryl-coa O=C=O MQEILDAILSGDAASADYAALALPESYRAVTLHKGEERMFDGLASRDKDPRKSLHLDDVPLPELGPGEALVAVMASSVNYNTVWSSIFEPVSTFGFLERYGRLSPLTARHDLPYHVLGADLAGVVLRTGAGVNAWKPGDEVVAHCLSVELESPDGHNDTMMDPEQRIWGFETNFGGLAQLALVKTNQLLPKPKHLTWEEAASPGLVNSTAYRQLVSRNGAGLKQGDNVLIWGASGGLGSYATQYALAGGATPICVVSSPRKADICRAMGAEAIIDRSAEGYRFWKDEHHQDPREWKRLGGKIREFTGGEDVDIVFEHPGRETFGASVYVTRKGGTIVTCASTSGYMHQYDNRYLWMSLKRIVGSHFANYREAFEANRLVAKGKIHPTLSKVYALEETGQAALDVHHNKHQGKVGVLCLAPREGLGVTDPELRSKHLTKINAFRNV fold5_MD_idx004234 test +glutaryl-coa CC=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MQEILDAILSGDAASADYAALALPESYRAVTLHKGEERMFDGLASRDKDPRKSLHLDDVPLPELGPGEALVAVMASSVNYNTVWSSIFEPVSTFGFLERYGRLSPLTARHDLPYHVLGADLAGVVLRTGAGVNAWKPGDEVVAHCLSVELESPDGHNDTMMDPEQRIWGFETNFGGLAQLALVKTNQLLPKPKHLTWEEAASPGLVNSTAYRQLVSRNGAGLKQGDNVLIWGASGGLGSYATQYALAGGATPICVVSSPRKADICRAMGAEAIIDRSAEGYRFWKDEHHQDPREWKRLGGKIREFTGGEDVDIVFEHPGRETFGASVYVTRKGGTIVTCASTSGYMHQYDNRYLWMSLKRIVGSHFANYREAFEANRLVAKGKIHPTLSKVYALEETGQAALDVHHNKHQGKVGVLCLAPREGLGVTDPELRSKHLTKINAFRNV fold5_MD_idx004236 test +phenazine methosulfate N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MTGLLDGKRILVSGIITDSSVAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL fold5_MD_idx004252 test +octanoyl-coa NCCO/C=C/[C@H](N)C(=O)O MVQLSRKATCNSHGQVSSYFLGWEEYEKNPYDVTKNPQGIIQMGLAENQLCFDLLESWLAQNTDAACFKRDGQSVFRELALFQDYHGLSSFKNAFADFMSENRGNRVSFDSNNLVLTAGATSANETLMFCLADPGDAFLLPTPYYPGFDRDLKWRTGVEIVPIQSSSTNGFRITKLALEEAYEQAKKLDLNVKGILITNPSNPLGTTTTQTELNILFDFITKNKNIHLVSDEIYSGTVFNSSEFISVMEILKNNQLENTDVLNRVHIVCSLSKDLGLPGFRVGAIYSNDKDVISAATKMSSFGLVSSQTQYLLSSLLSDKKFTKNYLRENQKRLKNRQRKLVLGLEAIGIKCLKSNAGLFCWVDMRPLLRSKTFEAEMDLWKKIVYEVKLNISPGSSCHCEEPGWFRVCFANMIDETLKLALKRLKMLVDDENSSRRCQKSKSERLNGSRKKTMSNVSNWVFRLSFHDREAEER fold5_WT_idx004256 test +myristoyl-coa N[C@@H](CCSC[C@H]1OC(O)[C@H](O)[C@@H]1O)C(=O)O MPLLDSFTVDHTRMEAPAVRVAKTMNTPHGDAITVFDLRFCVPNKEVMPERGIHTLEHLFAGFMRNHLNGNGVEIIDISPMGCRTGFYMSLIGTPDEQRVADAWKAAMEDVLKVQDQNQIPELNVYQCGTYQMHSLQEAQDIARSILERDVRINSNEELALPKEKLQELHI fold5_WT_idx004264 test +fumarate C=Cc1c2[nH]c(c1C)Cc1[nH]c(c(CCC(=O)O)c1C)Cc1[nH]c(c(C)c1CCC(=O)O)Cc1[nH]c(c(C)c1C=C)C2 MHHMPRTTGMNVAVVGGGIAGLAVAHHLRSRGTDAVLLESSARLGGAVGTHALAGYLVEQGPNSFLDREPATRALAAALNLEGRIRAADPAAKRRYVYTRGRLRSVPASPPAFLASDILPLGARLRVAGELFSRRAPEGVDESLAAFGRRHLGHRATQVLLDAVQTGIYAGDVEQLSVAATFPMLVKMEREHRSLILGAIRAQKAQRQAALPAGTAPKLSGALSTFDGGLQVLIDALAASLGDAAHVGARVEGLAREDGGWRLIIEEHGRRAELSVAQVVLAAPAHATAKLLRPLDDALAALVAGIAYAPIAVVHLGFDAGTLPAPDGFGFLVPAEEQRRMLGAIHASTTFPFRAEGGRVLYSCMVGGARQPGLVEQDEDALAALAREELKALAGVTARPSFTRVFRWPLGIPQYNLGHLERVAAIDAALQRLPGLHLIGNAYKGVGLNDCIRNAAQLADALVAGNTSHAP fold5_MD_idx004270 test +fumarate C=Cc1c2[nH]c(c1C)Cc1[nH]c(c(CCC(=O)O)c1C)Cc1[nH]c(c(C)c1CCC(=O)O)Cc1[nH]c(c(C)c1C=C)C2 MHHMPRTTGMNVAVVGGGISGLAVAHHLRSRGTDAVLLDSSARLGGAVGTHALAGYLVEQGPNSFLDREPATRALAAALNLEGRIRAADPAAKRRYVYTRGRLRSVPASPPAFLASDILPLGARLRVAGELFSRRAPEGVDESLAAFGRRHLGHRATQVLLDAVQTGIYAGDVEQLSVAATFPMLVKMEREHRSLILGAIRAQKAQRQAALPAGTAPKLSGALSTFDGGLQVLIDALAASLGDAAHVGARVEGLAREDGGWRLIIEEHGRRAELSVAQVVLAAPAHATAKLLRPLDDALAALVAGIAYAPIAVVHLGFDAGTLPAPDGFGFLVPAEEQRRMLGAIHASTTFPFRAEGGRVLYSCMVGGARQPGLVEQDEDALAALAREELKALAGVTARPSFTRVFRWPLGIPQYNLGHLERVAAIDAALQRLPGLHLIGNAYKGVGLNDCIRNAAQLADALVAGNTSHAP fold5_MD_idx004271 test +nad+ C=Cc1c2[nH]c(c1C)Cc1[nH]c(c(CCC(=O)O)c1C)Cc1[nH]c(c(C)c1CCC(=O)O)Cc1[nH]c(c(C)c1C=C)C2 MGRTVVVLGGGISGLAASYHLSRAPCPPKVVLVESSERLGGWIRSVRGPNGAIFELGPRGIRPAGALGARTLLLVSELGLDSEVLPVRGDHPAAQNRFLYVGGALHALPTGLRGLLRPSPPFSKPLFWAGLRELTKPRGKEPDETVHSFAQRRLGPEVASLAMDSLCSGVFAGNSRELSIRSCFPSLFQAEQTHRSILLGLLLGAGRTPQPDSALIRQALAERWSQWSLRGGLEMLPQALETHLTSRGVSVLRGQPVCGLSLQAEGRWKVSLRDSSLEADHVISAIPASVLSELLPAEAAPLARALSAITAVSVAVVNLQYQGAHLPVQGFGHLVPSSEDPGVLGIVYDSVAFPEQDGSPPGLRVTVMLGGSWLQTLEASGCVLSQELFQQRAQEAAATQLGLKEMPSHCLVHLHKNCIPQYTLGHWQKLESARQFLTAHRLPLTLAGASYEGVAVNDCIESGRQAAVSVLGTEPNS fold5_MD_idx004272 test +nadh N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MAEPQPPSGGLTDEAALSCCSDADPSTKDFLLQQTMLRVKDPKKSLDFYTRVLGMTLIQKCDFPIMKFSLYFLAYEDKNDIPKEKDEKIAWALSRKATLELTHNWGTEDDETQSYHNGNSDPRGFGHIGIAVPDVYSACKRFEELGVKFVKKPDDGKMKGLAFIQDPDGYWIEILNPNKMATLM fold5_WT_idx004274 test +l-glutamate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MTLPNPGSVLASLTELTQVNRTHALLRRVKDLSVNEFVCLLDFITAEFQQFLRAIELINNEALENMLEKVLEAITLKIGQILQAEHTAIFLVDYDKCQLWSKVPQDNGQKFLEIRTPITVGIPGHVASTGQYLNISETATHPLFSPELERQMGYKINNILCMPVVSSKDQIVAVVQLANKTGNIPFNRNDEESFRDFAASIGIILETCQSFYVAARNQRGVTALLRATQTLGQSLDLEATLQIVMEQARILMQADRSTLFLYRKEMGELWTKVAAAADTTQLIEIRIPANRGIVGYVASTGDALNISDAYKDPRFDPTTDRKTGYLTRNILCLPVFNSANELIGVTQLINKQQGSFTASDEEFMRAFNIQAGVALENARLFENVLLEKQYQKDILQSLSDAVISTDMAGRIVTINDAALELLGCPLGDANHKSNKLLWEQNLIGRVVWEIVPIENLQMRLEDSLKSGAKHYVPEQSLIVGIYQLQMSESRVLHETQDYSILTVRDRINPDIFLPWNLPQTPQSQFITPEEVQILERSINLTVNPLTNPEGGVRGGLVVLEDISQEKRLKTTMYRYLTPHVAEQVMALGEDALMVGERKEVTVLFSDIRGYTTLTENLGAAEVVSLLNQYFETMVEAVFNYEGTLDKFIGDALMAVFGAPLPLTENHAWQAVQSALDMRQRLKEFNQRRIIQAQPQIKIGIGISSGEVVSGNIGSHKRMDYTVIGDGVNLSSRLETVTKEYGCDIILSEFTYQLCSDRIWVRQLDKIRVKGKHQAVNIYELISDRSTPLDDNTQEFLFHYHNGRTAYLVRDFTQAIACFNSAKHIRPTDQAVNIHLERAYNYQQTPPPPQWDGVWTIFTK fold5_WT_idx004280 test +l-phenylalanine C[C@@](CO)(OP(=O)(O)O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=N)nc2O)[C@H](O)[C@@H]1O MNQLPRVGLGTDVHPIEPGRPCWLVGLLFPSADGCAGHSDGDVAVHALCDAVLSAAGLGDIGEVFGVDDPRWQGVSGADMLRHVVVLITQHGYRVGNAVVQVIGNRPKIGWRRLEAQAVLSRLLNAPVSVSATTTDGLGLTGRGEGLAAIATALVVSLR fold5_WT_idx004281 test +l-isoleucine COC1=C(OC)C(=O)C(CC=C(C)C)=C(C)C1=O MISKLKPQFMFLPKKHILSYCRKDVLNLFEQKFYYTSKRKESNNMKNESLLRLINYNRYYNKIDSNNYYNGGKILSNDRQYIYSPLCEYKKKINDISSYVSVPFKINIRNLGTSNFVNNKKDVLDNDYIYENIKKEKSKHKKIIFLLFVSLFGLYGFFESYNPEFFLYDIFLKFCLKYIDGEICHDLFLLLGKYNILPYDTSNDSIYACTNIKHLDFINPFGVAAGFDKNGVCIDSILKLGFSFIEIGTITPRGQTGNAKPRIFRDVESRSAINSCGFNNMGCDKVTENLILFRKRQEEDKLLSKHIVGVSIGKNKDTVNIVDDLKYCINKIGRYADYIAINVSSPNTPGLRDNQEAGKLKNIILSVKEEIDNLEKNNIMNDESTYNEDNKIVEKKNNFNKNNSHMMKDAKDNFLWFNTTKKKPLVFVKLAPDLNQEQKKEIADVLLETNIDGMIISNTTTQINDIKSFENKKGGVSGAKLKDISTKFICEMYNYTNKQIPIIASGGIFSGLDALEKIEAGASVCQLYSCLVFNGMKSAVQIKRELNHLLYQRGYYNLKEAIGRKHSKS fold5_MD_idx004289 test +l-methionine COC1=C(OC)C(=O)C(CC=C(C)C)=C(C)C1=O MISKLKPQFMFLPKKHILSYCRKDVLNLFEQKFYYTSKRKESNNMKNESLLRLINYNRYYNKIDSNNYYNGGKILSNDRQYIYSPLCEYKKKINDISSYVSVPFKINIRNLGTSNFVNNKKDVLDNDYIYENIKKEKSKHKKIIFLLFVSLFGLYGFFESYNPEFFLYDIFLKFCLKYIDGEICHDLFLLLGKYNILPYDTSNDSIYACTNIKHLDFINPFGVAAGFDKNGVCIDSILKLGFSFIEIGTITPRGQTGNAKPRIFADVESRSIINSCGFNNMGCDKVTENLILFRKRQEEDKLLSKHIVGVSIGKNKDTVNIVDDLKYCINKIGRYADYIAINVSSPNTPGLRDNQEAGKLKNIILSVKEEIDNLEKNNIMNDESTYNEDNKIVEKKNNFNKNNSHMMKDAKDNFLWFNTTKKKPLVFVKLAPDLNQEQKKEIADVLLETNIDGMIISNTTTQINDIKSFENKKGGVSGAKLKDISTKFICEMYNYTNKQIPIIASGGIFSGLDALEKIEAGASVCQLYSCLVFNGMKSAVQIKRELNHLLYQRGYYNLKEAIGRKHSKS fold5_MD_idx004291 test +l-tyrosine N[C@H](CCC(=O)O)C(=O)O MSVCHKHSVIGVLDSGVGGLTVASEIIRQLPKESICYIGDNERCPYGPRSVEEVQSFVFEMVEFLKQFPLKALVVACNTAAAATLAALQEALSIPVIGVIHPGARAAIKVTKKGKIGVIGTVGTIQSNMYEKALHELDTYLKVHSHACPTLATVVENRLEDTAYVTQQVKQALLPLTKEDIDTLILGCTHYPLLESYIKKELGEDVTIISSAEETAIELSTILQHKGILADNLNPKHRFFTTGSVSSFEHIAERWLGYQISVDCVDLPVKNARICN fold5_WT_idx004300 test +2-oxohexanoate N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MIIGVPKEIKNNENRVALTPGGVSQLISNGHRVLVETGAGLGSGFENEAYESAGAEIIADPKQVWDAEMVMKVKEPLPEEYVYFRKGLVLFTYLHLAAEPELAQALKDKGVTAIAYETVSEGRTLPLLTPMSEVAGRMAAQIGAQFLEKPKGGKGILLAGVPGVSRGKVTIIGGGVVGTNAAKMAVGLGADVTIIARNADRLRQLDDIFGHQIKTLISNPVNIADAVAEADLLICAVLIPGAKAPTLVTEEMVKQMKPGSVIVDVAIDQGGIVETVDHITTHDQPTYEKHGVVHYAVANMPGAVPRTSTIALTNVTVPYALQIANKGAVKALADNTALRAGLNTANGHVTYEAVARDLGYEYVPAEKALQDESSVAGA fold5_MD_idx004309 test +nadh CC(C)CC(=O)C(=O)O MTNIRVAIVGYGNLGRSVEKLIAKQPDMDLVGIFSRRATLDTKTPVFDVADVDKHADDVDVLFLCMGSRTDIPEQAPKFAQFACTVDTYDNHRDIPRHRQVMNEAATAAGNVALVSTGWDPGMFSINRVYAAAVLAEHQQHTFWGPGLSQGHSDALRRIPGVQKAVQYTLPSEDALEKARRGEAGDLTGKQTHKRQCFVVADAADHERIENDIRTMPDYFVGYEVEVNFIDEATFDSEHTGMPHGGHVITTGDTGGFNHTVEYILKLDRNPDFTASSQIAFGRAAHRMKQQGQSGAFTVLEVAPYLLSPENLDDLIARDV fold5_MD_idx004321 test +2-oxoglutarate CC(C)C(=O)C(=O)O MTNIRVAIVGYGNLGRSVEKLIAKQPDMDLVGIFSRRATLDTKTPVFDVADVDKHADDVDVLFLCMGSRTDIPEQAPKFAQFACTVDTYDNHRDIPRHRQVMNEAATAAGNVALVSTGWDPGMFSINRVYAAAVLAEHQQHTFWGPGLSQGHSDALRRIPGVQKAVQYTLPSEDALEKARRGEAGDLTGKQTHKRQCFVVADAADHERIENDIRTMPDYFVGYEVEVNFIDEATFDSEHTGMPHGGHVITTGDTGGFNHTVEYILKLDRNPDFTASSQIAFGRAAHRMKQQGQSGAFTVLEVAPYLLSPENLDDLIARDV fold5_MD_idx004323 test +l-valine CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O MYKIGIILGTRPEIIKMSPVIRELTTKKFFLIHTNQHYSENMDKIFFEELNLKKPDYNLNIGSGSHGDQTGRMLMEIEKVLLKEKPDFVLVQGDTNTVLAGALAASKLGIKIGHIEAGLRSFDRKMPEETNRVLTDHISEFLFAPTKTAANNILKEGISDEKIHIVGNTIVDATIQNLKIAEKNEKVCKFISKITKNEKYFLLTLHRAENTDNFEILSKLVTSINNISKKYEKNIIFPIHPRTHKKLNEFGLINKLENNHLIKIIEPVGYLEFLGLEKNAELIITDSGGLQEEACILNVPCVTLRENTERPETLDVNSNILAGSDPENILNCVEKMLKSNRHWNNPFGDGNSGKIIVNIVFGEKKP fold5_WT_idx004330 test +d-aspartate N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MGSSVEQNILVTGGAGFIGTHTVVQLLNQGFKVTIIDNLDNSVVEAVHRVRELVGPDLSTKLEFNLGDLRNKGDIEKLFSNQRFDAVIHFAGLKAVGESVGNPRRYFDNNLVGTINLYETMAKYNCKMMVFSSSATVYGQPEIVPCVEDFELQAMNPYGRTKLFLEEIARDIHAAEPEWKIILLRYFNPVGAHESGRIGEDPKGIPNNLMPYIQQVAVGRLPELNVFGHDYPTMDGSAVRDYIHVMDLADGHVAALNKLFSDSKIGCTAYNLGTGQGTSVLEMVSSFEKASGKKIPIKLCPRRAGDATAVYASTQKAEKELGWKAKYGVDEMCRDQWNWANKNPWGFQKKP fold5_WT_idx004334 test +n-methyl-d-aspartic acid O=C(O)C(=O)Cc1ccccc1 MDKLRVAVVGYGNVGRYALEAVQAAPDMELVGVVRRKVLAATPPELTGVRVVTDISQLEGVQGALLCVPTRSVPEYAEAMLRRGIHTVDSYDIHGDLADLRRRLDPVAREHGAAAVISAGWDPGTDSIIRALLEFMAPKGITYTNFGPGMSMGHSVAVKAIPGVRDALSMSIPAGMGVHKRAVYVELEPGADFAEVERAIKTDPYFVRDETRVTQVESVSALMDVGVGVVMERKGVSGATHNQLFRFEMRINNPALTAQVMVAALRAAARQKPGCYTMIEIPVIDYLPGDREAWIRKLV fold5_MD_idx004337 test +d-alanine CC(=O)C(=O)[O-] MDKLRVAVVGYGNVGRYALEAVQAAPDMELVGVVRRKVLAATPPELTGVRVVTDISQLEGVQGALLCVGTRSVPEYAEAMLRRGIHTVDSYDIHGDLADLRRRLDPVAREHGAAAVISAGWDPGTDSIIRALLEFMAPKGITYTNFGPGMSMGHSVAVKAIPGVRDALSMTIPAGMGVHKRAVYVELEPGADFAEVERAIKTDPYFVRDETRVTQVESVSALMDVGHGVVMERKGVSGATHNQLFRFEMRINNPALTAQVMVAALRAAARQKPGCYTMIEIPVIDYLPGDREAWIRKLV fold5_MD_idx004349 test +l-glutamine O=C(CO)COP(=O)(O)O MARTFFVGGNFKLNGSKQSIKEIVERLNTASIPENVEVVICPPATYLDYSVSLVKKPQVTVGAQNAYLKASGAFTGENSVDQIKDVGAKWVILGHSERRSYFHEDDKFIADKTKFALGQGVGVILCIGETLEEKKAGKTLDVVERQLNAVLEEVKDWTNVVVAYEPVWAIGTGLAATPEDAQDIHASIRKFLASKLGDKAASELRILYGGSANGSNAVTFKDKADVDGFLVGGASLKPEFVDIINSRN fold5_WT_idx004353 test +l-leucine N[C@H](CCC[C@H](N)C(=O)O)C(=O)O MDKLRVAVVGYGNVGRYALEAVQAAPDMELVGVVRRKVLAATPPELTGVRVVTDISQLEGVQGALLCVPTSSVPEYAEAMLRRGIHTVDSYDIHGDLADLRRRLDPVAREHGAAAVISAGWDPGTDSIIRALLEFMAPKGITYTNFGPGMSMGHSVAVKAIPGVRDALSMTIPAGMGVHKRAVYVELEPGADFAEVERAIKTDPYFVRDETRVTQVESVSALMDVGHGVVMERKGVSGATHNQLFRFEMRINNPALTAQVMVAALRAAARQKPGCYTMIEIPVIDYLPGDREAWIRKLV fold5_MD_idx004361 test +l-serine N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MLLFETVREMGHEQVLFCHSKNPEIKAIIAIHDTTLGPAMGATRILPYINEEAALKDALRLSRGMTYKAACANIPAGGGKAVIIANPENKTDDLLRAYGRFVDSLNGRFITGQDVNITPDDVRTISQETKYVAGVSEKSGGPAPITSLGVFLGIKAAVESRWQSKRLDGMKVAVQGLGNVGKNLCRHLHEHDVQLFVSDVDPIKAEEVKRLFGATVVEPTEIYSLDVDIFAPCALGGILNSHTIPFLQASIIAGAANNQLENEQLHSQMLAKKGILYSPDYVINAGGLINVYNEMIGYDEEKAFKQVHNIYDTLLAIFEIAKEQGVTTNDAARRLAEDRINNSKRSKSKAIAA fold5_MD_idx004365 test +l-lysine N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MTDTLNPLVAAQEKVRIACEKLGCDPAVYELLKEPQRVIEISIPVKMDDGTVKVFKGWRSAHSSAVGPSKGGVRFHPNVNMDEVKALSLWMTFKGGALGLPYGGGKGGICVDPAELSERELEQLSRGWVRGLYKYLGDRIDIPAPDVNTNGQIMSWFVDEYVKLNGERMDIGTFTGKPVAFGGSEGRNEATGFGVAVVVRESAKRFGIKMEDAKIAVQGFGNVGTFTVKNIERQGGKVCAIAKWDRNEGNYALYNENGIDFKELLAYKEANKTLIGFPGAERITDEEFWTKEYDIIVPAALENVITGERAKTINAKLVCEAANGPTTPEGDKVLTERGINLTPDILTNSGGVLVSYYEWVQNQYGYYWTEAEVEEKQEADMMKAIKGVFAVADEYNVTLREAVYMYAIKSIDVAMKLRGWY fold5_MD_idx004378 test +l-methionine OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O RHAGSAHTF fold5_WT_idx004384 test +l-glutamine O[C@@H]1[C@@H](O)[C@@H](O)OC[C@H]1O RHAGSAHTF fold5_WT_idx004394 test +l-glutamate O[C@@H]1[C@@H](O)[C@@H](O)OC[C@H]1O MAYFPNVSKITYSGKQLKSGLSFNHYNPKELVGGKTMEEQLRFSVAFWHTFTESGTDPFGAGSKIRPWDRFTGMDLAKARVEAAFEFFEKLGNPYFCFHDRDIAPEGDTLRETNKNLDVIVAMIKDYMKTSKVKLLWNTANMFTNPRFVHGAASSCNADVFAYAAAQVKKGLEVGKELGAENYVFWGGREGYETLLNTDLKLEQDNLARFFHMAVDYAKEIGFDAQFLLEPKPKEPTKHQYDFDAATTIAFLKTYDLDQHFKLNLEANHATLAGHTFEHEIRVARTHGLLGSLDANQGDPLLGWDTDEFPTDLYSTTLAMYEVLKNGGLGRGGLNFDAKTRRASFTDEDLFYAHIAGMDSFALGLKVANRLIEDRVFDAFIEERYSSYKEGIGADIVSGKADFKSLENYILDKKEIINQSGRLEQLKNTLNHYIVQEAYQSVNA fold5_WT_idx004396 test +d-alanine CCC(=O)C(=O)O MTLEIFEYLEKYDYEQVVFCQDKESGLKAIIAIHDTTLGPALGGMRMWTYDSEEAAIEDALRLAKGMTYKNAAAGLNLGGAKTVIIGDPRKDKSEAMFRALGRYIQGLNGRYITAEDVGTTVDDMDIIHEETDFVTGISPSFGSSGNPSPVTAYGVYRGMKAAAKEAFGTDNLEGKVIAVQGVGNVAYHLCKHLHAEGAKLIVTDINKEAVQRAVEEFGASAVEPNEIYGVECDIYAPCALGATVNDETIPQLKAKVIAGSANNQLKEDRHGDIIHEMGIVYAPDYVINAGGVINVADELYGYNRERALKRVESIYDTIAKVIEISKRDGIATYVAADRLAEERIASLKNSRSTYLRNGHDIISRR fold5_MD_idx004405 test +d-alanine OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MSVQPTPADHFTFGLWTVGWTGADPFGVATRKNLDPVEAVHKLAELGAYGITFHDNDLIPFDATEAEREKILGDFNQALKDTGLKVPMVTTNLFSHPVFKDGGFTSNDRSIRRFALAKVLHNIDLAAEMGAETFVMWGGREGSEYDGSKDLAAALDRMREGVDTAAGYIKDKGYNLRIALEPKPNEPRGDIFLPTVGHGLAFIEQLEHGDIVGLNPETGHEQMAGLNFTHGIAQALWAEKLFHIDLNGQRGIKYDQDLVFGHGDLTSAFFTVDLLENGFPNGGPKYTGPRHFDYKPSRTDGYDGVWDSAKANMSMYLLLKERALAFRADPEVQEAMKTSGVFELGETTLNAGESAADLMNDSASFAGFDAEAAAERNFAFIRLNQLAIEHLLGSR fold5_WT_idx004407 test +d-alanine O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MSGMRVYLGADHAGYELKQRIIEHLKQTGHEPIDCGALRYDADDDYPAFCIAAATRTVADPGSLGIVLGGSGNGEQIAANKVPGARCALAWSVQTAALAREHNNAQLIGIGGRMHTVAEALAIVDAFVTTPWSKAQRHQRRIDILAEYERTHEAPPVPGAPA fold5_WT_idx004412 test +o2 O=P([O-])([O-])[O-] MAALTQNPQFKKLKTWYEQHGSDLNLRRLFEGDRDRFNRFSLNLNTNHGHILVDYSKNLVTETVMQMLVDVAKSRGVEAARERMFTGEKINFTEDRAVLHVALRNRSNAPILVDGKDVMPEVNRVLEKMKSFCQRVRSGEWKGYSGKAITDVINIGIGGSDLGPLMVTEALKPYSSEGPRVWFVSNIDGTHIAKTLATLNPESSLFIIASKTFTTQETITNAETAKEWFLLSAKDPSAVAKHFVALSTNTAKVKEFGIDPQNMFEFWDWVGGRYSLWSAIGLSIALHVGFDNFEQLLSGAHWMDQHFRTTPLEKNAPVLLALLGIWYINCFGCETHAMLPYDQYLHRFAAYFQQGDMESNGKYITKSGTRVNYQTGPIVWGEPGTNGQHAFYQLIHQGTKMIPCDFLIPVQSQHPIRNGLHHKILLANFLAQTEALMRGKSTEEARKELQAAGRSPEDFEKLLPHKVFEGNRPTNSIVFTKLTPFILGALIAMYEHKIFVQGIIWDINSFDQWGVELGKQLAKKIEPELDGSSPVTSHDSSTNGLINFIKQEREARS fold5_WT_idx004419 test +d-phenylalanine CC(C)(C)C(=O)C(=O)[O-] MALEIFEYLEKYDYEQVVFCQDKESGLKAIIAIHDTTLGPALGGTRMWTYDSEEAAIEDALRLAKGMTYKNAAAGLNLGGAKTVIIGDPRKDKSEAMFRALGRYIQGLNGRYITAVDVGTTVDDMDIIHEETDFVTGISPSFGSSGNPSPVTAYGVYRGMKAAAKEAFGTDNLEGKVIAVQGVGNVAYHLCKHLHAEGAKLIVTDINKEAVQRAVEEFGATAVEPNEIYGVECDIYAPCALGATVNDETIPQLKAKVIAGSANNQLKEDRHGDIIHEMGIVYAPDYVINAGGVINVADELYGYNRERALKRVESIYDTIAKVIEISKRDGIATYVAADRLAEERIASLKNTRSTYLRNGRDIISRR fold5_MD_idx004420 test +d-arginine CC(C)(C)C(=O)C(=O)[O-] MALEIFEYLEKYDYEQVVFCQDKVSGLKAIIAIHDTTLGPALGGTRMWTYDSEEAAIEDALRLAKGMTYKNAAAGLNLGGAKTVIIGDPRKDKSEAMFRALGRYIQGLNGRYITAVDVGTTVDDMDIIHEETDFVTGISPSFGSSGNPSPVTAYGVYRGMKAAAKEAFGTDNLEGKVIAVQGVGNVAYHLCKHLHAEGAKLIVTDINKEAVQRAVEEFGATAVEPNEIYGVECDIYAPCALGATVNDETIPQLKAKVIAGSANNQLKEDRHGDIIHEMGIVYAPDYVINAGGVINVADELYGYNRERALKRVESIYDTIAKVIEISKRDGIATYVAADRLAEERIASLKNTRSTYLRNGRDIISRR fold5_MD_idx004424 test +d-glutamate CCCC[C@H](N)C(=O)O MELFKYMETYDYEQVLFCQDKESGLKAIIAIHDTTLGPALGGTRMWMYNSEEEALEDALRLARGMTYKNAAAGLNLGGGKTVIIGDPRKDKNEAMFRAFGRFIQGLNGRYITAEDVGTTVADMDIIYQETDYVTGISPEFGSSGNPSPATAYGVYRGMKAAAKEAFGSDSLEGKVVAVQGVGNVAYHLCRHLHEEGAKLIVTDINKEVVARAVEEFGAKAVDPNDIYGVECDIFAPCALGGIINDQTIPQLKAKVIAGSADNQLKEPRHGDIIHEMGIVYAPDYVINAGGLINVADELYGYNRERAMKKIEQIYDNIEKVFAIAKRDNIPTYVAADRMAEERIETMRKARSPFLQNGHHILSRRRAR fold5_MD_idx004429 test +d-alanine CCCCCCCCCC/C=C/CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MAAVTWSRARCWCPSLLQVLRLPVTKLHLGRPAMRATQQDFENAMNQVKLLKKDPGNEVKLRLYALYKQATEGPCTMPKPGVFDFVNKAKWDAWNALGSLPKETARQNYVDLVSSLSSSSEASSQGKGGADGKAQESKGILVTSEGGITKITFNRPSKKNAITFQMYQDIILALKNASTDDTVITVFTGAGDYYSSGNDLTNFTSASGGMEEAANKGAIVLREFVNTFIDFPKPLVAVVNGPAVGISVTLLGLFDAVYASDRATFHTPFSHLGQSPEACSSYTFPKMMGSAKAAEMLLFGKKLTAREAWAQGLVTEVFPESTFETEVWTRLKTYAKLPPNSMRISKELIRKNEKEKLHAVNEEECTTLRARWLSEECINAIMSFVTRKPKL fold5_WT_idx004437 test +d-alanine N[C@H](CC(=O)O)C(=O)O MPPSDPIIVLGAGVIGLTTAVRLLEAHLGANVHILADHWPSDALDAQYASTIAGAHHLSFADDGDARQRRWDMRTFDVLYDEWKAVGERTGLMALTQTEMWEGATSHLAVYEGNPDFRVLDPRTAPCSNITHMVSFTSLTIAPTVYLAALEARVRDLGAKLHRAHVPSLGALRTDPALLALYTRPPAAVFVCAGLGARHLVPAPEAAALFPTRGQVVVVRAPWMRAGFTRQVGSLGGGEGGTKTYIIPRCNGEVVLGGTMEQGDWTPYPRDETVTDILTRALQICPDIAPPYARSWPKDDQVAALRSIVVRDAVGFRPSRAGGARVALASAAGMRVVYNYGHGGAGWQSCWGCAEDAVALWAGGAGGARL fold5_MD_idx004439 test +o2 O=C(O)C(COP(=O)(O)O)OP(=O)(O)O MAAYRLVLVRHGESAWNLENRFCGWYDADLSPAGQQEARRGGEALRDAGYEFDICFTSVQKRAIRTLWNVLDAIDQMWLPVVRTWRLNERHYGALTGLNKAETAAKHGEAQVKIWRRSFDIPPPPMQSDHPFFSTISKDRRYADLTEDQLPTCESLKDTIARALPFWNEEIVPQIKEGKRVLIAAHGNSLRGIVKHLEGMSEEAIMELNLPTGIPIVYELDKNLKPIKPMQFLGDEETVRKAMEAVAAQGKVKK fold5_WT_idx004445 test +fad O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O MVKIVTVKTQAYQDQKPGTSGLRKRVKVFQSSANYAENFIQSIISTVEPAQRQEATLVVGGDGRFYMKEAIQLIARIAAANGIGRLVIGQNGILSTPAVSCIIRKIKAIGGIILTASHNPGGPNGDFGIKFNISNGGPAPEAITDKIFQISKTIEEYAVCPDLKVDLGVLGKQQFDLENKFKPFTVEIVDSVEAYATMLRSIFDFSALKELLSGPNRLKIRIDAMHGVVGPYVKKILCEELGAPANSAVNCVPLEDFGGHHPDPNLTYAADLVETMKSGEHDFGAAFDGDGDRNMILGKHGFFVNPSDSVAVIAANIFSIPYFQQTGVRGFARSMPTSGALDRVASATKIALYETPTGWKFFGNLMDASKLSLCGEESFGTGSDHIREKDGLWAVLAWLSILATRKQSVEDILKDHWQKYGRNFFTRYDYEEVEAEGANKMMKDLEALMFDRSFVGKQFSANDKVYTVEKADNFEYSDPVDGSISRNQGLRLIFTDGSRIVFRLSGTGSAGATIRLYIDSYEKDVAKINQDPQVMLAPLISIALKVSQLQERTGRTAPTVIT fold5_WT_idx004457 test +fad CC(O)=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(=O)(O)O)O[C@@H]1O MDLGAITKYSALHAKPNGLILQYGTAGFRTKAEHLDHVMFRMGLLAVLRSKQTKSTIGVMVTASHNPEEDNGVKLVDPLGEMLAPSWEEHATCLANAEEQDMQRVLIDISEKEAVNLQQDAFVVIGRDTRPSSEKLSQSVIDGVTVLGGQFHDYGLLTTPQLHYMVYCRNTGGRYGKATIEGYYQKLSKAFVELTKQASCSGDEYRSLKVDCANGIGALKLREMEHYFSQGLSVQLFNDGSKGKLNHLCGADFVKSHQKPPQGMEIKSNERCCSFDGDADRIVYYYHDADGHFHLIDGDKIATLISSFLKELLVEIGESLNIGVVQTAYANGSSTRYLEEVMKVPVYCTKTGVKHLHHKAQEFDIGVYFEANGHGTALFSTAVEMKIKQSAEQLEDKKRKAAKMLENIIDLFNQAAGDAISDMLVIEAILALKGLTVQQWDALYTDLPNRQLKVQVADRRVISTTDAERQAVTPPGLQEAINDLVKKYKLSRAFVRPSGTEDVVRVYAEADSQESADHLAHEVSLAVFQLAGGIGERPQPGF fold5_WT_idx004458 test +fad O=P(O)(O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O MFKAVLFDLDGVITDTAEYHFRAWKALAEEIGINGVDRQFNEQLKGVSREDSLQKILDLADKKVSAEEFKELAKRKNDNYVKMIQDVSPADVYPGILQLLKDLRSNKIKIALASASKNGPFLLEKMNLTGYFDAIADPAEVAASKPAPDIFIAAAHAVGVAPSESIGLEDSQAGIQAIKDSGALPIGVGRPEDLGDDIVIVPDTSYYTLEFLKEVWLQKQK fold5_WT_idx004459 test +serotonin NC1CCCCC1 MCRSRQAARSKREESALTHLNTYESVTPDPDVDVIIIGAGISGSAAAKALHDQGASVLVVEANDRIGGRTWTEQEGAPGGPIDYGGMFIGETHTHLIELGTSLGLEMTPSGKPGDDTYIVAGNVLRAPDDQLDPNLPFVPEFLSSLKALDELADSVGWDQPWASPNAAALDSKTVATWLAETIESEEVRRLHTVIVNTLLGADPYEVSLLYWAYYVSECEGIQSLMGTRDGAQWAWWFGGAAQVSWRIADAIGRDKFLLEWPVDRIEHDESGVTLFSGQRSLRARHIVIAMSPLAANQIRFEPALPTSRAQLQARAPMGRYYKVQARYPSSFWVEQGYSGALLDTEDVGVFLMDGTKPTDTLATLIGFIGGSNYDRWAAHTPQERERAFLDLLVKAFGPQAADPSYFHETDWTQQEWAKGGPVTYMPPGVLANFGAALRDPVGKVHFAGTEASFQWSGYMEGGVRAGQKAAAAIAEELERTANKGALV fold5_MD_idx004463 test +serotonin N[C@@H](CCC(=O)O)C(=O)O MEKKTIVLGVIGSDCHAVGNKILDHSFTNAGFNVVNIGVLSSQEDFINAAIETKADLICVSSLYGQGEIDCKGLREKCDEAGLKGIKLFVGGNIVVGKQNWPDVEQRFKAMGFDRVYPPGTSPETTIADMKEVLGVE fold5_WT_idx004468 test +1-pyrroline-2-carboxylate C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O MKTPEDCTGLADIREAIDRIDLDIVQALGRRMDYVKAASRFKASEAAIPAPERVAAMLPERARWAEENGLDAPFVEGLFAQIIHWYIAEQIKYWRQTRGAA fold5_WT_idx004477 test +l-pipecolate C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O MQPTHTLTRLTVIGKLIIASSFFLSLAVQAQQCGQTAPLINERLSYMKDVAGYKAENHLPIEDRIQEEKVINSAMAQAESLGLNGESIKPLMVAQINAAKAIQYRYRADWLSQPEPGWQPKPLDDVRANIGELSTKILEQIAEELKTCKPAEMGDKAHFINTIRQHNLTSADVEAIFSTFNQVKLK fold5_WT_idx004482 test +1-pyrroline-2-carboxylate CC(/C=C\C(=O)[O-])=C/C(=O)[O-] MTSVLIERIEAIIVHDLPTIRPPHKLAMHTMQTQTLVLIRVRCSDGVEGIGEATTIGGLAYGYESPEGIKANIDAHLAPALVGLPADNINAAMLKLDKLAKGNTFAKSGIESALLDAQGKRLGLPVSELLGGRVRDSLEVAWTLASGDTARDIAEAQHMLEIRRHRVFKLKIGANPLAQDLKHVVAIKRELGDSASVRVDVNQYWDESQAIRACQVLGDNGIDLIEQPISRINRSGQVRLNQRSPAPIMADESIESVEDAFSLAADGAASIFALKIAKNGGPRAVLRTAQIAEAAGIALYGGTMLEGSIGTLASAHAFLTLRQLTWGTELFGPLLLTEEIVNEPPQYRDFQLHIPRTPGLGLTLDEQRLARFARR fold5_WT_idx004488 test +l-pipecolate NCC(=O)O MKRHYEAVVIGGGIIGSAIAYYLAKENKNTALFESGTMGGRTTSAAAGMLSAHRECEERDAFFDFAMHSQRLYKGLGEELYALSGVDIRQHNGGMFKLAFSEEDVLQLRQMDDLDSVSWYSKEEVLEKEPYASGDIFGASFIQDDVHVEPYFVCKAYVKAAKMLGAEIFEHTPVLHVERDGEALFIKTPSGDVWANHVVVASGVWSGMFFKQLGLNNAFLPVKGECLSVWNDDIPLTKTLYHDHCYIVPRKSGRLVVGATMKPGDWSETPDLGGLESVMKKAKTMLPAIQNMKVDRFWAGLRPGTKDGKPYIGRHPEDSRILFAAGHFRNGILLAPATGALISDLIMNKEVNQDWLHAFRIDRKEAVQI fold5_MD_idx004492 test +nadph NCC(=O)O MKRHYEAVVIGGGIIGSAIAYYLAKENKNTALFESGTMGGRTTSAAAGMLGAHRECEERDAFFDFAMHSQRLYKGLGEELYALSGVDIRQHNGGMFKLAFSEEDVLQLRQMDDLDSVSWYSKEEVLEKEPYASGDIFGASFIQDDVHVEPYFVCKAYVKAAKMLGAEIFEHTPVLHVERDGEALFIKTPSGDVWANHVVVASGVWSGMFFKQLGLNNAFLPVKGECLSVWNDDIPLTKTLYHDKCYIVPRKSGRLVVGATRKPGDWSETPDLGGLESVMKKAKTMLPAIQNMKVDRFWAGLRPGTKDGKPYIGRHPEDSRILFAAGHFRNGILLAPATGALISDLIMNKEVNQDWLHAFRIDRKEAVQI fold5_MD_idx004493 test +nadph O=P([O-])([O-])OP(=O)([O-])[O-] MDLLAELQWRGLVNQTTDEDGLRKLLNEERVTLYCGFDPTADSLHIGHLATILTMRRFQQAGHRPIALVGGATGLIGDPSGKKSERTLNAKETVEAWSARIKEQLGRFLDFEADGNPAKIKNNYDWIGPLDVITFLRDVGKHFSVNYMMAKESVQSRIETGISFTEFSYMMLQAYDFLRLYETEGCRLQIGGSDQWGNITAGLELIRKTKGEARAFGLTIPLVTKADGTKFGKTESGTIWLDKEKTSPYEFYQFWINTDDRDVIRYLKYFTFLSKEEIEALEQELREAPEKRAAQKTLAEEVTKLVHGEEALRQAIRISEALFSGDIANLTAAEIEQGFKDVPSFVHEGGDVPLVELLVSAGISPSKRQAREDIQNGAIYVNGERLQDVGAILTAEHRLEGRFTVIRRGKKKYYLIRYA fold5_WT_idx004503 test +dihydrofolate NCC(=O)O MCKKYDVAIIGGGVIGSSVAHFLAERGHKVAIVEKQSIASEASKAAAGLLRVQAEWDAYGPLFELARESRAIFPQLAAVLREKTGVDIGYEEKGIYRIAQNEDEKERILHIMDWQQKTGEDSYFLTGDHVREKEPYLSESIIGAVYYPKDGHVIAPELTKAFAHSAAISGADIYEQTEVFDIRIENNKVTGVITSEGIVTCEKVVIAGGSWSTKLLSYFHRDWGTYPVKGEVVAVRSRKQLLKAPIFQERFYITPKRGGRYVIGATMKPHTFNKTVQPESITSILERAYTILPALKEAEWESTWAGLRPQSNHEAPYMGEHEEIKGLYTCTGHYRNGILLSPISGQYMADLIEGKQENHLLDSLLSRRV fold5_MD_idx004508 test +dihydrofolate NCC(=O)O MCKKYDVAIIGGGVIGSSVAHFLAERGHKVAIVEKQSIASEASKAAAGLLGVQAEWDAYGPLFELARESRAIFPQLAAVLREKTGVDIGYEEKGIYRIAQNEDEKERILHIMDWQQKTGEDSYFLTGDHVREKEPYLSESIIGAVYYPKDGHVIAPELTKAFAHSAAISGADIYEQTEVFDIRIENNKVTGVITSEGIVTCEKVVIAGGSWSTKLLSYFHRDWGTYPVKGEVVAVRSRKQLLKAPIFQERFYITPKRGGRYVIGATMKPHTFNKTVQPESITSILERAYTILPALKEAEWESTWAGLRPQSNHEAPYMGEHEEIKGLYTCTGHYRNGILLSPISGQYMADLIEGKQENHLLDSLLSRRV fold5_MD_idx004512 test +nadph N[C@@H](CS)C(=O)O MAKKDQEFVKDITNMDEDFPQWYTDVITKTDLVDYSPVKGFMVIKPYGYAIWENIQAFLDRRFKETGHQNCYFPLLIPESLLNKEKEHVEGFAPEVAWVTHGGSEKLAERLCVRPTSETIICSMYSKWLTSYRELPYLYNQWCSVVRWEKSTRPFLRTSEFLWQEGHTLHETAEEAQAETLQMLAIYKEMAEDLLAIPVVDGRKSDRERFAGAAATYTIEALMHDGKALQSGTSHNLAQHFTKAFDITFQGRTGELEYPHHTSWGASTRLIGGIIMVHGDNRGLVLPPRVAPTQVVIIPIAQNKEGVLDKAYEIKKELEAKGIRVTLDDDTNYSPGWKFNQYEMKGVPLRLEIGPRDIENNVAMIARRDTLSKDSYSLDNIGDTVKNLLDTVHTDMLERARAHRDSKTFTFKDYEEFKRKMIETPGFAKGMWCGEEECEAKIKEDTGVTIRCIPFVQENLGETCQFCGKPAKHMVYLAKAY fold5_WT_idx004521 test +nadph NCCCC[C@H](N)C(=O)O MALSVHPSIGVARLGNANTDNFVLNPMEIGGLPYEHDVDLKPTTTVVNFKDEAGCIRRQGQVFKVFGASNEELTLDSPNVKNIEWTVHLANKKAAWYEFRELNGNLLYGRDNSYSARGVPWRNASKTASSERQSLIIDLGPRSVSGVMATVEISINNIPETYLHPSYPSGELLQGSKHFESLGTLRTDSQGRLIVLGGYGFAGGNTDLSGYGGGDDWYDDISDGSVTCVVTYSDDSSETSTAWMVVGSPDFAPEIVNISTLSDTCFDVGVRNFDLVPDMYDSATGHYKSDYVANFDRDILPIIQRISQYQWVSNVQSMSGFFSFQFDYRDGSAANKANRMKYYNYFRQLDNKVIGDYDQPQQVLMSSEVEGDILPLMPMNSGSNSVSSSNFYDLTDNVVEKFLALDATQLFLLGQWAEGEFTAGPADDYPVSDMDTASIGNCVGLPMDPGIEMTWSLQNPVIYKDAYQIKHYQDKAYFDVNGLTPERDECEEETGCEPGDLTKRMACPWQADFFNCTIQTVNFSEPSVNKASQTETVTSRTHYEWGNLPAGVSVPDQSSVSATKNVDEKVPLPPAYYSYWWPPQSPWDVLTGELDTEGQLHSHLPAGQQINYARGINSYSQMVEHWSALAFIRDRNQNNDGFPFFTETERNHELFDFKEVLVGQVTGNSEDNETSLPVFFINANKESLEGKGTKKGKLMASYFEERAFSKVRSSNIRPRSGTRMRG fold5_MD_idx004521 test +biopterin N[C@H](Cc1ccc(O)cc1)C(=O)O MAKIVVIGAGVAGLTTALQLLRKGHEVTIVSEFTPGDLSIGYTSPWAGANWLTFYDGGKLADYDAVSYPILRELARSSPEAGIRLISQRSHVLKRDLPKLEVAMSAICQRNPWFKNTVDSFEIIEDRSRIVHDDVAYLVEFRSVCIHTGVYLNWLMSQCLSLGATVVKRRVNHIKDANLLHSSGSRPDVIVNCSGLFARFLGGVEDKKMYPIRGQVVLVRNSLPFMASFSSTPEKENEDEALYIMTRFDGTSIIGGCAQPNNWSSEPDPSLTHRILSRALDRFPELTKDGPLDIVRECVGHRPGREGGPRVELEKIPGVGFVVHNYGAAGAGYQSSYGMADEAVSYVERALTRPNL fold5_MD_idx004528 test +biopterin N=C(O)C[C@@H](N)C(=O)O MAKIVVIGAGVAGLTTALQLLRKGHEVTIVSEFTPGDLSIGYTSPWAGANWLTFYDGGKLADYDAVSYPILRELARSSPEAGIRLISQRSHVLKRDLPKLEVAMSAICQRNPWFKNTVDSFEIIEDRSRIVHDDVAYLVEFRSVCIHTGVYLNWLMSQCLSLGATVVKRRVNHIKDANLLHSSGSRPDVIVNCSGLFARFLGGVEDKKMYPIRGQVVLVRNSLPFMASFSSTPEKENEDEALYIMTRFDGTSIIGGCSQPNNWSSEPDPSLTHRILSRALDRFPELTKDGPLDIVRECVGHRPGREGGPRVELEKIPGVGFVVHNYGAAGAGYQSSYGMADEAVSYVERALTRPNL fold5_MD_idx004529 test +1-pyrroline-2-carboxylate CC(C)C[C@@H](N)C(=O)O MAKIVVIGAGVAGLTTALQLLRKGHEVTIVSEFTPGDLSIGYTSPWAGANWLTFYDGGKLADYDAVSYPILRELARSSPEAGIRLISQRSHVLKRDLPKLEVAMSAICQRNPWFKNTVDSFEIIEDRSRIVHDDVAYLVEFRSVCIHTGVYLNWLMSQCLSLGATVVKRRVNHIKDANLLHSSGSRPDVIVNCSGLFARFLGGVEDKKMYPIRGQVVLVRNSLPFMASFSSTPEKENEDEALYIMTRFDGTSIIGGCYQPNNWSSEPDPSLTHRILSRALDRFPELTKDGPLDIVRECVGHRPGREGGPRVELEKIPGVGFVVHNYGAAGAGYQSSYGMADEAVSYVERALTRPNL fold5_MD_idx004538 test +1-pyrroline-2-carboxylate N[C@H](Cc1ccccc1)C(=O)O MAKIVVIGAGVAGLTTALQLLRKGHEVTIVSEFTPGDLSIGYTSPWAGANWLTFYDGGKLADYDAVSYPILRELARSSPEAGIRLISQRSHVLKRDLPKLEVAMSAICQRNPWFKNTVDSFEIIEDRSRIVHDDVAYLVEFRSVCIHTGVYLNWLMSQCLSLGATVVKRRVNHIKDANLLHSSGSRPDVIVNCSGLFARFLGGVEDKKMYPIRGQVVLVRNSLPFMASFSSTPEKENEDEALYIMTRFDGTSIIGGCSQPNNWSSEPDPSLTHRILSRALDRFPELTKDGPLDIVRECVGHRPGREGGPRVELEKIPGVGFVVHNYGAAGAGYQSSYGMADEAVSYVERALTRPNL fold5_MD_idx004544 test +1-pyrroline-2-carboxylate CC(C)C[C@@H](N)C(=O)O MAKIVVIGAGVAGLTTALQLLRKGHEVTIVSEFTPGDLSIGYTSPWAGANWLTFYDGGKLADYDAVSYPILRELARSSPEAGIRLISQRSHVLKRDLPKLEVAMSAICQRNPWFKNTVDSFEIIEDRSRIVHDDVAYLVEFRSVCIHTGVYLNWLMSQCLSLGATVVKRRVNHIKDANLLHSSGSRPDVIVNCSGLFARFLGGVEDKKMYPIRGQVVLVRNSLPFMASFSSTPEKENEDEALYIMTRFDGTSIIGGCAQPNNWSSEPDPSLTHRILSRALDRFPELTKDGPLDIVRECVGHRPGREGGPRVELEKIPGVGFVVHNYGAAGAGYQSSYGMADEAVSYVERALTRPNL fold5_MD_idx004549 test +pyruvate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSLEALFNPKSVAVIGASAKPGKIGYAIMKNLIEYGYEGKIYPVNIKGGEIEINGRKFKVYKSVLEIPDEVDMAVIVVPAKFVPQVLEECGQKGVKVVPIISSGFGELGEEGKKVEQQLVETARKYGMRILGPNIFGVVYTPAKLNATFGPTDVLPGPLALISQSGALGIALMGWTILEKIGLSAVVSVGNKADIDDADLLEFFKDDENTRAILIYMEGVKDGRRFMEVAKEVSKKKPIIVIKAGRSERGAKAAASHTGSLAGSDKVYSAAFKQSGVLRAYTIGEAFDWARALSNLPEPQGDNVVIITNGGGIGVMATDAAEEEGLHLYDNLEELKIFANHMPPFGSYKNPVDLTGMADGKSYEGAIRDALAHPEMHSIAVLYCQTAVLDPRELAEIVIREYNESGRKKPLVVAIVGGIEAKEAIDMLNENGIPAYPEPERAIKALSALYKWSKWKAKHKEK fold5_WT_idx004564 test +n6-(l-1,3-dicarboxypropyl)-l-lysine N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 MDRVAKAREIIEKAKAENRPLVEPEAKEILKLYGIPVPEFKVARNEEEAVKFSGEIGYPVVMKIVSPQIIHKSDAGGVKINIKNDEEAREAFRTIMQNARNYKPDADLWGVIIYRMLPLGREVIVGMIRDPQFGPAVMFGLGGIFVEILKDVSFRVAPITKEDALEMIREIKAYPILAGARGEKPVNIEALADIIVKVGELALELPEIKEIDINPIFAYEDSAIAVDARMIL fold5_WT_idx004565 test +l-lysine N[C@H](Cc1ccccc1)C(=O)O MRVVVIGAGVIGLSTALCIHERYHSVLQPLDVKVYADRFTPFTTTDVAAGLWQPYTSEPSNPQEANWNQQTFNYLLSHIGSPNAANMGLTPVSGYNLFREAVPDPYWKDMVLGFRKLTPRELDMFPDYRYGWFNTSLILEGRKYLQWLTERLTERGVKFFLRKVESFEEVARGGADVIINCTGVWAGVLQPDPLLQPGRGQIIKVDAPWLKNFIITHDLERGIFNSPYIIPGLQAVTLGGTFQVGNWNEINNIQDHNTIWEGCCRLEPTLKDAKIVGEYTGFRPVRPQVRLEREQLRFGSSNTEVIHNYGHGGYGLTIHWGCALEVAKLFGKVLEERNLLTMPPSHL fold5_MD_idx004566 test +nad+ O=C(O)[C@H]1CCCN1 MRVVVIGAGVIGLSTALCIHERYHSVLQPLDVKVYADRFTPFTTTDVAAGLWQPYTSEPSNPQEANWNQQTFNYLLSHIGSPNAANMGLTPVSGYNLFREAVPDPYWKDMVLGFRKLTPRELDMFPDYRYGWFNTSLILEGRKYLQWLTERLTERGVKFFLRKVESFEEVARGGADVIINCTGVWAGVLQPDPLLQPGRGQIIKVDAPWLKNFIITHDLERGIFNSPYIIPGLQAVTLGGTFQVGNWNEINNIQDHNTIWEGCCRLEPTLKDAKIVGEYTGFRPVRPQVRLEREQLRFGSSNTEVIHNYGHGGYGLTIHWGCALEVAKLFGKVLEERNLLTMPPSHL fold5_MD_idx004568 test +n,n-dimethylglycine N[C@H](CC(=O)O)C(=O)O MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYEQSWGAAEDVAQLVDEAFQRYHGAARESKL fold5_MD_idx004573 test +n1,n11-diethylnorspermine O=O MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTSGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL fold5_MD_idx004577 test +hexacyanoferrate(iii) CC(=O)[O-] MERLFYPKVVAVIGASPQEGKVGNTIMKNLRNFSGTVYAVNPKYREILGFPCYPSVLKIPENVDLAIIVVPAKLVPKAVEECGRKDVEGAVVISAGFKEAGIEGAKLERELVEVAERYGVKLVGPNCLGMINTEIAMNATFSRVAPEKGRIAFLSQSGAFILAVLEWSKRNGVGFSKVVSLGNKAMLDESDFLEYLAKDDSTDVILIYMEGVEDGRKFMRVAKSVARRKPVVVMKAGKSQSGAKAASSHTGSLAGSYEAYRAAFRQSGVIEASSVEELFDFALLLLKYRKAGNLAILTNSGGPGVMAADACDQFGVPLANFNFETIRKLKEFLPAESNFYNPVDILGDASAERFSRSLQILSEDENVDIVLTILTPTAQMDFLKAAESVVGKNAVCCFMGGESVDESERILRSSGIPNFFDPVRAVRAISVLGRYSKISAKERVKEDLDVSVEREKAEEIIEKLLESGGRVVGAEGLPVLEAYGIEVAPYGIARNVDEARDIAESIGYPVVLKVVSPDVVHKSDVGGVKLNVGENDLEKAFFEILSNVEGRMPKARIEGVLVQKMVDGGKELIVGMKRDPQFGPMIMFGMGGVYVEVLKDVSFRIAPITRREAHEMVREVKAYRILRGLRGEKPADIDAIADLLLRVSKLSLDHPEVLEMDLNPVKVFESGYAVVDFRMVLGEEV fold5_WT_idx004589 test +nadph Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MTEKLSEQLQQLGEQNLEEKADYNMRYYKYLYKKSIEEPDKFWGELAEELITWYEPWKQAFVQEEGLLTKWFVGGKLNASYNAVDRHLNSHRKYKAAIFWESEKGEKKVVTYQDLFYEVNKWANALRELGVKKGDRVTIYMPLTPEGVIAKLAVARLGAIHSVVFAGFGAQALADRIADAGAKVVITADAYYRRGKLVELKKTVDEALNILGDKSPVQKVLVYKRTGTEIPFKEGRDVYFDEVGKYKYIEPVPVEATEPLFILYTSGTTGKPKGIVHSTGGYLVGTAVMLLWSYGLSQENDVLFNTSDIGWIVGHSYITYSPLVMGRSIVIYESAPDYPYPDKWAEMIEKYRATTFGTSATAIRTLMKYGEDYVKQHDLSSLRIIVTNGEPLNYAPWKWGLEVVGGGKVFMSHQWWQTETGGPNIGYIPGVVYLPMKSGPAVGFALPGNKVTVVNEEGKETKPRERGYLVMLPPFPPMMMIGMWNDPDNERLKKTYFSKFPGIYYPGDYAMIDEDGYIWVMGRADETIKVAAHRIGAGEVESIVTSHPAVAEAAAVGIPDPVKGEAVHLFVVLKVGYKPSPQLAREIQEHVRKYMGAIVTPEVHFVDKLPKTRSGKIMRRVIKAVMMGQSAGDITTLEDEASMDEIKKAVEEFKKSLSQ fold5_WT_idx004607 test +menadione N[C@H](Cc1ccccc1)C(=O)O MRVVVIGAGVIGLSTALCIHERYHSVLQPLDVKVYADRFTPFTTTDVAAGLWQPYTSEPSNPQEANWNQQTFNYLLSHIGSPNAANMGLTPVSGYNLFREAVPDPYWKDMVLGFRKLTPRELDMFPDYRYGWFNTSLILEGRKYLQWLTERLTERGVKFFLRKVESFEEVARGGADVIINCTGVWAGVLQPDPLLQPGRGQIIKVDAPWLKNFIITHDLERGIYNSPLIIPGLQAVTLGGTFQVGNWNEINNIQDHNTIWEGCCRLEPTLKDAKIVGEYTGFRPVRPQVRLEREQLRFGSSNTEVIHNYGHGGYGLTIHWGCALEVAKLFGKVLEERNLLTMPPSHL fold5_MD_idx004613 test +nadh N[C@@H](CS)C(=O)O MQSWSAPAIPVVPGRGPALRLFDSADRQVRPVTPGPTATMYVCGITPYDATHLGHAATYLTFDLVHRLWLDAGHTVQYVQNVTDVDDPLFERAERDGIDWRTLGDRETQLFREDMAALRVLPPHDYVAATDAIAEVVEMVEKLLASGAAYIVEDAEYPDVYFRADATAQFGYESGYDRDTMLTLFAERGGDPDRPGKSDQLDALLWRAERPGEPSWPSPFGRGRPGWHVECSAIALTRIGTGLDIQGGGSDLIFPHHEYSAAHAESVTGERRFARHYVHTGMIGWDGHKMSKSRGNLVLVSQLRAQGVDPSAIRLGLFSGHYREDRFWSNEVLDEANARLARWRSATALPEAPDATDVIARVRQYLADDLDTPKALAALDGWCTDALSYGGHDTESPRLVATTVDALLGVDL fold5_WT_idx004616 test +5-(aziridin-1-yl)-2,4-dinitrobenzamide C[C@@H](N)C(=O)O MRVVVIGAGVIGLSTALCIHERYHSVLQPLDIKVYADRFTPLTTTDVAAGLWQPYLSDPNNPQEADWSQQTFDYLLSHVHSPNAENLGLFLISGYNLFHEAIPDPSWKDTVLGFRKLTPEELDMFPDYGYGWFHTSLILEGKNYLQWLTERLTERGVKFFQRKVESFEEVAREGADVIVNCTGVWAGALQRDPLLQPGRGQIMKVDAPWMKHFILTHDPERGIYNSPYIIPGTQTVTLGGIFQLGNWSELNNIQDHNTIWEGCCRLEPTLKNARIIGERTGFRPVRPQIRLEREQLRTGPSNTEVIHNYGHGGYGLTIHWGCALEAAKLFGRILEEKKLSRMPPSHL fold5_MD_idx004618 test +nadh N MTTSQEVLKRIQDEKIPLIHLKSIDTVGTWQHLTLYQNQIDESSFTDGVPFDGSSIRGWKAINESDMTMVLDPNTAWIDPFMEVPTLSIVCSIKEPRTGEWYNRCPRVIAQKAVDYLVATGIGDTAFFGPEAEFFIFDSARFAQTANEGYYFLDSVEGAWNSGKEGTADKPNLAYKPRFKEGYFPVSPTDSFQDIRTEMLLTMAKLGVPIEKHHHEVATGGQCELGLRFGKLIEAADWLMIYKYVIKNVAKKYGKTVTFMPKPIFGDNGSGMHCHQSIWKDGKPLFAGDQYAGLSEMGLYYIGGLLKHAPALLAITNPSTNSYKRLVPGYEAPVNLAYSQGNRSASIRIPLSGTNPKAKRLEFRCPDATSNPYLAFAAMLCAGIDGIKNKIHPGEPLDKNIYELSPEELAKVPSTPGSLELALEALENDHAFLTDTGVFTEDFIQNWIDYKLANEVKQMQLRPHPYEFSIYYDV fold5_WT_idx004619 test +nadh N[C@@H](CCC(=O)O)C(=O)O MSSLADLINLDLSDSTDQIIAEYIWIGGSGLDMRSKARTLPGPVTDPSQLPKWNYDGSSTGQAPGDDSEVIIYPQAIFKDPFRRGNNILVMCDAYTPAGEPIPTNKRHAAAKIFEDPSVVAEETWYGIEQEYTLLQKDIKWPVGWPVGGFPGPQGPYYCGVGADKAFGRDIVDSHYKACLYAGINVSGTNGEVMPGQWEFQVGPTVGIAAADQVWVARYILERITELAGVVLSLDPKPIPGDWNGAGAHTNYSTKSMREDGGYEVIKKAIEKLGLRHKEHIAAYGEGNERRLTGKHETADINTFLWGVANRGASIRVGRDTEQAGKGYFEDRRPASNMDPYTVTSMIAESTILWKP fold5_WT_idx004626 test +nadh NCCc1ccc([N+](=O)[O-])cc1 MSNKCDVVVVGGGISGMAAAKLLHDSGLNVVVLEARDRVGGRTYTLRNQKVKYVDLGGSYVGPTQNRILRLAKELGLETYKVNEVERLIHHVKGKSYPFRGPFPPVWNPITYLDHNNFWRTMDDMGREIPSDAPWKAPLAEEWDNMTMKELLDKLCWTESAKQLATLFVNLCVTAETHEVSALWFLWYVKQCGGTTRIISTTNGGQERKFVGGSGQVSERIMDLLGDRVKLERPVIYIDQTRENVLVETLNHEMYEAKYVISAIPPTLGMKIHFNPPLPMMRNQMITRVPLGSVIKCIVYYKEPFWRKKDYCGTMIIDGEEAPVAYTLDDTKPEGNYAAIMGFILAHKARKLARLTKEERLKKLCELYAKVLGSLEALEPVHYEEKNWCEEQYSGGCYTTYFPPGILTQYGRVLRQPVDRIYFAGTETATHWSGHMEGAVEAGERAAREILHAMGKIPEDEIWQSEPESVDVPAQPITTTFLERHLPSVPGLLRLIGLTTIFSATALGFLAHKRGLLVRV fold5_MD_idx004633 test +fad N[C@@H](CCC(=O)O)C(=O)O MKIQHIIHENQLGLLFQQGSFGLEKESQRVTADGAIVTTPHPAVFGNRRYHPYIQTDFAESQLELITPPTKKLEDTFRWLSVIHEVVQRSLPEEEYIFPLSMPAGLPAEEQIRVAQLDNPEDVAYREYLVKIYGKNKQMVSGIHYNFQLSPDLITRLFRLQNEYQSAVDFQNDLYLKMAKNFLRYQWILLYLLAATPTVESAYFKDGSPLAKGQFVRSLRSSQYGYVNDPEINVSFDSVEKYVESLEHWVSTGKLIAEKEFYSNVRLRGAKKAREFLTTGIQYLEFRLFDLNPFEIYGISLKDAKFIHVFALFMIWMDHTADQEEVELGKARLAEVAFEHPLEKTAYAVEGELVLLELLSMLEQIGAEPELFEIVKEKLTQFTDPSKTVAGRLVRAIEQAGSDQQLGAQLAQQYKAQAFERFYALSAFDNMELSTQALLFDVIQKGIHTEILDENDQFLCLKYGDHIEYVKNGNMTSHDSYISPLIMENKVVTKKVLQKAGFNVPQSVEFTSLEKAVASYALFENRAVVIKPKSTNYGLGITIFQQGVQNREDFAKALEIAFREDKEVMVEDYLVGTEYRFFVLGDETLAVLLRVPANVVGDSVHSVAELVAMKNDHPLRGDGSRTPLKKIALGEIEQLQLKEQGLTIDSIPAKDQLVQLRANSNISTGGDSIDMTDEMHESYKQLAVGITKAMGAAVCGVDLIIPDLKQPATPNLTSWGVIEANFNPMMMMHIFPYAGKSRRLTQNVIKMLFPELE fold5_WT_idx004634 test +nitroethane N[C@@H](CO)C(=O)O MNTQQLAKLRSIVPEMRRVRHIHFVGIGGAGMGGIAEVLANEGYQISGSDLAPNPVTQQLMNLGATIYFNHRPENVRDASVVVVSSAISADNPEIVAAHEARIPVIRRAEMLAELMRFRHGIAIAGTHGKTTTTAMVSSIYAEAGLDPTFVNGGLVKAAGVHARLGHGRYLIAEADESDASFLHLQPMVAIVTNIEADHMDTYQGDFENLKQTFINFLHNLPFYGRAVMCVDDPVIRELLPRVGRQTTTYGFSEDADVRVEDYQQIGPQGHFTLLRQDKEPMRVTLNAPGRHNALNAAAAVAVATEEGIDDEAILRALESFQGTGRRFDFLGEFPLEPVNGKSGTAMLVDDYGHHPTEVDATIKAARAGWPDKNLVMLFQPHRFTRTRDLYDDFANVLTQVDTLLMLEVYPAGEAPIPGADSRSLCRTIRGRGKIDPILVPDPARVAEMLAPVLTGNDLILVQGAGNIGKIARSLAEIKLKPQTPEEEQHD fold5_WT_idx004648 test +glutathione amide disulfide O=C[O-] MADYQGKNVVIIGLGLTGLSCVDFFLARGVTPRVMDTRMTPPGLDKLPEAVERHTGSLNDEWLMAADLIVASPGIALAHPSLSAAADAGIEIVGDIELFCREAQAPIVAITGSNGKSTVTTLVGEMAKAAGVNVGVGGNIGLPALMLLDDECELYVLELSSFQLETTSSLQAVAATILNVTEDHMDRYPFGLQQYRAAKLRIYENAKVCVVNADDALTMPIRGADERCVSFGVNMGDYHLNHQQGETWLRVKGEKVLNVKEMKLSGQHNYTNALAALALADAAGLPRASSLKALTTFTGLPHRFEVVLEHNGVRWINDSKATNVGSTEAALNGLHVDGTLHLLLGGDGKSADFSPLARYLNGDNVRLYCFGRDGAQLAALRPEVAEQTETMEQAMRLLAPRVQPGDMVLLSPACASLDQFKNFEQRGNEFARLAKELG fold5_WT_idx004654 test +nadh N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MTRAEVGLVWAQSTSGVIGRGGDIPWSVPEDLTRFKEVTMGHTVIMGRRTWESLPAKVRPLPGRRNVVVSRRPDFAAEGARVAGSLEAALAYAGSDPAPWVIGGAQIYLLALPHATRCEVTEIEIDLRRDDDDALAPALDDSWVGETGEWLASRSGLRYRFHSYRRDPRSSVRGCSPSRPS fold5_MD_idx004671 test +dihydrolipoamide N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MTRAEVGLVWAQSTSGVIGRGGDIPWSVPEELTRFKEVTMGHTVIMGRRTWESLPAKVRPLPGRRNVVVSRRPDFVAEGARVAGSLEAALAYAGSDPAPWVIGGAQIYLLALPHATRCEVTEIEIDLRRDDDDALAPALDDSWVGETGEWLASRSGLRYRFHSYRRDPRSSVRGCSPSRPS fold5_MD_idx004672 test +2-oxoglutarate N MIKSALLVLEDGTQFHGRAIGATGSAVGEVVFNTSMTGYQEILTDPSYSRQIVTLTYPHIGNVGTNDADEESSQVHAQGLVIRDLPLIASNFRNTEDLSSYLKRHNIVAIADIDTRKLTRLLREKGAQNGCIIAGDNPDAALALEKARAFPGLNGMDLAKEVTTAEAYSWTQGSWTLTGGLPEAKKEDELPFHVVAYDFGAKRNILRMLVDRGCRLTIVPAQTSAEDVLKMNPDGIFLSNGPGDPAPCDYAITAIQKFLETDIPVFGICLGHQLLALASGAKTVKMKFGHHGGNHPVKDVEKNVVMITAQNHGFAVDEATLPANLRVTHKSLFDGTLQGIHRTDKPAFSFQGHPEASPGPHDAAPLFDHFIELIEQYRKTAK fold5_WT_idx004680 test +lipoamide N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MNQQKSLTLIVALTTSYGIGRSNSLPWKLKKEISYFSRVTSFVPTFDSFESMNVVLMGRKTWESIPLQNRPLKGRINVVITRNESLDLGNGIHSAKSLDHALELLYRTYGSESSVQINRIFVIGGAQLYKAAMDHPKLDRIMATIIYKDIHCDVFFPLKFRDKEWSSVWKKEKHSDLESWVGTKVPHGKINEDGFDYEFEMWTRDL fold5_MD_idx004684 test +lipoamide O[C@@H]1CCc2ccccc21 MDIDRLFSVKGMNAVVLGASSGIGKAIAEMFSEMGGKVVLSDIDEEGLKRLSDSLRSRGHEVNHMKCDITDLNQVKKLVNFSLSVYGNVDALYVTPSINVRKSIENYTYEDFEKVINVNLKGNFMVVKEFLSVMKNNKGGGSVVLFSSIRGTVVEPGQSVYAMTKAGIIQLAKVAAAEYGKYNIRVNVIAPGVVDTPLTRQIKSDPEWFKAYTEKTILKRWATPEEIANVALFLAMPASSYITGTVIYVDGGWTAIDGRYDPKV fold5_WT_idx004686 test +thiamine diphosphate N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MRVALLGGTGNLGKGLALRLATLGHEIVVGSRREEKAEAKAAEYRRIAGDASITGMKNEDAAEACDIAVLTIPWEHAIDTARDLKNILREKIVVSPLVPVSRGAKGFTYSSERSAAEIVAEVLESEKVVSALHTAPAARFANLDEKFDWDVPVCGDDDESKKVVMSLISEIDGLRPLDAGPLSNSRLVESLTPLILNIMRFNGMGELGIKFL fold5_MD_idx004697 test +nadph CCCCCCO MKAARLHEYNKPLRIEDVDYPRLEGRFDVIVRIAGAGVCHTDLHLVQGMWHELLQPKLPYTLGHENVGYIEEVAEGVEGLEKGDPVILHPAVTDGTCLACRAGEDMHCENLEFPGLNIDGGFAEFMRTSHRSVIKLPKDISREKLVEMAPLADAGITAYRAVKKAARTLYPGAYVAIVGVGGLGHIAVQLLKVMTPATVIALDVKEEKLKLAERLGADHVVDARRDPVKQVMELTRGRGVNVAMDFVGSQATVDYTPYLLGRMGRLIIVGYGGELRFPTIRVISSEVSFEGSLVGNYVELHELVTLALQGKVRVEVDIHKLDEINDVLERLEKGEVLGRAVLIP fold5_WT_idx004699 test +nadh N=c1nc(O)c2c([nH]1)NCC1C[N+](c3ccc(C(O)=N[C@@H](CCC(=O)O)C(=O)O)cc3)=CN21 MAAKIIDGKTIAQQVRSEVAQKVQARIAAGLRAPGLAVVLVGSNPASQIYVASKRKAYEEVGFVSRSYDLPETTSEAELLELIDTLNADNTIDGILVQLPLPAGIDNVKVLERIHPDKDVDGFHPYNVGRLCQRAPRLRPCTPRGIVTLLERYNIDTFGLNAVVIGASNIVGRPMSMELLLAGCTTTVTHRFTKNLRHHVENADLLIVAVGKPGFIPGDWIKEGAIVIDVGINRLENGKVVGDVVFEDAAKRASYITPVPGGVGPMTVATLIENTLQACVEYHDPQDE fold5_MD_idx004709 test +nadh CC(O)c1ccccc1 MKKVRIFNDLKWIGDDKVTAIGMGTWGIGGYESPDYSKDNESVEVLRHGLELGINLIDTAEFYGAGHSEELVGEAIKEFERDDIFIISKVWPTHFGYEEAKRAARASAKRLGTYIDLYLLHWPGDSWEKIKETLHALEELVDEGLIRYIGVSNFDLELLKRSQEAMKKYEIVANEVKYSLKDRWPETTGLLDYMKREGIALIAYTPLEKGTLARNECLAEIGKKYGKTAAQVALNYLIWEENVIAIPKAGNKAHLEENFGAMGWRLSKEDRENARGCV fold5_WT_idx004709 test +sulfite N=c1nc(O)c2c([nH]1)NCC1C[N+](c3ccc(C(O)=N[C@@H](CCC(=O)O)C(=O)O)cc3)=CN21 MAAKIIDGKTIAQQVRSEVAQKVQARIAAGLRAPGLAVVLVGSNPASQIYVASKRKACEEVGFVSRSYDLPETTSEAELLELIDTLNADNTIDGILVQLPLPAGIDNVKVLERIHPDKDVAGFHPYNVGRLCQRAPRLRPCTPRGIVTLLERYNIDTFGLNAVVIGASNIVGRPMSMELLLAGCTTTVTHRFTKNLRHHVENADLLIVAVGKPGFIPGDWIKEGAIVIDVGINRLENGKVVGDVVFEDAAKRASYITPVPGGVGPMTVATLIENTLQACVEYHDPQDE fold5_MD_idx004711 test +dithioerythritol O=C(c1ccccc1)C(Cl)Cl MSYQSLKNKVVIVTGAGSGIGRAIAKKFALNDSIVVAVELLEDRLNQIVQELRGMGKEVLGVKADVSKKKDVEEFVRRTFETYSRIDVLCNNAGIMDGVTPVAEVSDELWERVLAVNLYSAFYSSRAVIPIMLKQGKGVIVNTASIAGIRGGFAGAPYTVAKHGLIGLTRSIAAHYGDQGIRAVAVLPGTVKTNIGLGSSKPSELGMRTLTKLMSLSSRLAEPEDIANVIVFLASDEASFVNGDAVVVDGGLTVL fold5_WT_idx004716 test +reduced glutathione NCCCNCCCCNCCCN MQSCESSGDSADDPLSRGLRRRGQPRVVVIGAGLAGLAAARALLEQGFTDVTVLEASSHIGGRVQSVRLGDTTFELGATWIQGSHGNPIYQLAEANGLLEETTDGERSVGRISLYSKNGVACYLTNRGCRIPKDVVEEFSDLYNEVYNMTQEFFRHGKPVNAESQNSVGVFTREKVRNRIRDDPDDTEATKRLKLAMIQQYLKVESCESSSHSIDEVSLSAFGEWTEIPGAHHIIPSGFMRVVELLAEGIPPHVIQLGKPVRCIHWDQASAHPRGPEIEPRGEGDHNHDTGEGGQSGENPQQGRWDEDEPWPVVVECEDCEVIPADHVIVTVSLGVLKRQYTSFFRPCLPTEKVAAIHRLGIGTTDKIFLEFEEPFWGPECNSLQFVWEDEAESCTLTYPPELWYRKICGFDVLYPPERYGHVLSGWICGEEALVMERCDDEAVAEICTEMLRQFTGNPNIPKPRRILRSAWGSNPYFRGSYSYTQVGSSGADVEKLAKPLPYTESSKTAPMQVLFSGEATHRKYYSTTHGALLSGQREAARLIEMYRDLFQQGP fold5_MD_idx004720 test +dehydroascorbate CCC(C)O MKAAVVEQFKEPLKIKEVEKPTISYGEVLVRIKACGVCHTDLHAAHGDWPVKPKLPLIPGHEGVGIVEEVGPGVTHLKVGDRVGIPWLYSACGHCDYCLSGQETLCEHQKNAGYSVDGGYAEYCRAAADYVVKIPDNLSFEEAAPIFCAGVTTYKALKVTGAKPGEWVAIYGIGGLGHVAVQYAKAMGLNVVAVDIGDEKLELAKELGADLVVNPLKEDAAKFMKEKVGGVHAAVVTAVSKPAFQSAYNSIRRGGACVLVGLPPEEMPIPIFDTVLNGIKIIGSIVGTRKDLQEALQFAAEGKVKTIIEVQPLEKINEVFDRMLKGQINGRVVLTLEDK fold5_WT_idx004724 test +dehydroascorbate CCCCCCCCC(C)=O MKAARLHEYNKPLRIEDVDYPRLEGRFDVIVRIAGAGVCHTDLHLVQGMWHELLQPKLPYTLGHENVGYIEEVAEGVEGLEKGDPVILHPAVTDGTCLACRAGEDMHCENLEFPGLNIDGGFAEFMRTSHRSVIKLPKDISREKLVEMAPLADAGITAYRAVKKAARTLYPGAYVAIVGVGGLGHIAVQLLKVMTPATVIALDVKEEKLKLAERLGADHVVDARRDPVKQVMELTRGRGVNVAMDFVGSQATVDYTPYLLGRMGRLIIVGYGGELRFPTIRVISSEVSFEGSLVGNYVELHELVTLALQGKVRVEVDIHKLDEINDVLERLEKGEVLGRAVLIP fold5_WT_idx004725 test +dehydroascorbate CCOCCO MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPWQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNNSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP fold5_WT_idx004727 test +(r,s)-stylopine [C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+3] STPAITLENPDIKYPLRLIDKEVVNHDTRRFRFALPSPEHILGLPVGQHIYLSARIDGNLVIRPYTPVSSDDDKGFVDLVIKVYFKDTHPKFPAGGKMSQYLESMKIGDTIEFRGPNGLLVYQGKGKFAIRPDKKSSPVIKTVKSVGMIAGGTGITPMLQVIRAIMKDPDDHTVCHLLFANQTEKDILLRPELEELRNEHSARFKLWYTVDRAPEAWDYSQGFVNEEMIRDHLPPPEEEPLVLMCGPAPMIQYACLPNLERVGHPKERCFAF fold5_MD_idx004742 test +chavicol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSKIVVVGANHAGTACIKTMLTNYGDANEIVVFDQNSNISFLGCGMALWIGEQIAGPEGLFYSDKEELESLGAKVYMESPVQSIDYDAKTVTALVDGKNHVETYDKLIFATGSQPILPPIKGAEIKEGSLEFEATLENLQFVKLYQNSADVIAKLENKDIKRVAVVGAGYIGVELAEAFQRKGDEVVLIDVVDTCLAGYYDRDLTDLMAKNMEEHGIQLAFGETVKEVAGNGKVEKIITDKNEYDVDMVILAVGFRPNTTLGNGKIDLFRNGAFLVNKRQETSIPGVYAIGDCATIYDNATRDTNYIALASNAVRTGIVAAHNACGTDLEGIGVQGSNGISIYGLHMVSTGLTLEKAKRLGFDAAVTEYTDNQKPEFIEHGNFPVTIKIVYDKDSRRILGAQMAAREDMSMGIHMFSLAIQEGVTIEKLALTDIFFLPHFNKPYNYITMAALGAKD fold5_MD_idx004748 test +chavicol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSVARIVFPPLSHVGWGALDQLVPEVKRLGAKHILVITDPMLVKIGLVDQVTSPLRQEGYSVHVYTDVVPEPPLETGEKAVAFARDGKFDLVIGVGGGSALDLAKLAAVLAVHDGSVADYLNLTGTRTLEKKGLPKILIPTTSGTGSEVTNISVLSLETTKDVVTHDYLLADVAIVDPQLTVSVPPRVTAATGIDALTHAVEAYVSVNASPTSDGLAVAAIRLISRSLRKAVANGSDKQARIDMANGSYLAGLAFFNAGVAGVHALAYPLGGQFHIAHGESNAVLLPYVMGYIRQSCTKRMADIFNALGGNSSFLSEVEASYRCVEELERFVADVGIPKTLGGFGIPESALESLTKDAVQQKRLLARSPLPLLEADIRAIYEAAFAGTIVEPHKA fold5_WT_idx004750 test +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSKIVVVGANHAGTACIKTMLTNYGDANEIVVFDQNSNISFLGCGMALWIGEQIAGPEGLFYSDKEELESLGAKVYMESPVQSIDYDAKTVTALVDGKNHVETYDKLIFATGSQPILPPIKGAEIKEGSLEFEATLENLQFVKLYQNSADVIAKLENKDIKRVAVVGAGYIGVELAEAFQRKGQEVVLIDVVDTCLAGYYDRDLTDLMAKNMEEHGIQLAFGETVKEVAGNGKVEKIITDKNEYDVDMVILAVGFRPNTTLGNGKIDLFRNGAFLVNKRQETSIPGVYAIGDCATIYDNATRDTNYIALASNAVRTGIVAAHNACGTDLEGIGVQGSNGISIYGLHMVSTGLTLEKAKRLGFDAAVTEYTDNQKPEFIEHGNFPVTIKIVYDKDSRRILGAQMAAREDMSMGIHMFSLAIQEGVTIEKLALTDIFFLPHFNKPYNYITMAALGAKD fold5_MD_idx004751 test +s-adenosyl-l-methionine CC1=CC(=O)c2ccccc2C1=O MVGRRALIVLAHSERTSFNYAMKEAAAAALKKKGWEVVESDLYAMNFNPIISRKDITGKLKDPANFQYPAESVLAYKEGHLSPDIVAEQKKLEAADLVIFQFPLQWFGVPAILKGWFERVFIGEFAYTYAAMYDKGPFWSKKAVLSITTGGSGSMYSLQGIHGDMNVILWPIQSGILHFCGFQVLEPQLTYSIGHTPADARIQILEGWKKRLENIWDETPLYFAPSSLFDLNFQAGFLMKKEVQDEEKNKKFGLSVGHHLGKSIPTDNQIKARK fold5_MD_idx004758 test +guanidinoacetate N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSVARIVFPPLSHVGWGALDQLVPEVKRLGAKHILVITDPMLVKIGLVDQVTSPLRQEGYSVHVYTDVVPEPPLETGEKAVAFARDGKFDLVIGVGGGSALDLAKLAAVLAVHDGSVADYLNLTGTRTLEKKGLPKILIPTTSGTGSEVTNISVLSLETTKDVVTHDYLLADVAIVDPQLTVSVPPRVTAATGIDALTHAVEAYVSVNASPTSDGLAVAAIRLISRSLRKAVANGSDKQARIDMANGSYLAGLAFFNAGVAGVHALAYPLGGQFHIAHGESNAVLLPYVMGYIRQSCTKRMADIFNALGGNSSFLSEVEASYRCVEELERFVADVGIPKTLGGFGIPESALESLTKDAVQQKRLLARSPLPLLEADIRAIYEAAFAGTIVEPHKA fold5_WT_idx004762 test +s-adenosyl-l-methionine N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MIAITGATGQLGHYVIESLMKTVPASQIVAIVRNPAKAQALAAQGITVRQADYGDEAALTSALQGVEKLLLISSSEVGQRAPQHRNVINAAKAAGVKFIAYTSLLHADTSPLGLADEHIETEKMLADSGIVYTLLRNGFYSENYLASAPAALEHGVFIGAAGDGKIASATRADYAAAAARVISEAGHEGKVYELAGDSAWTLTQLAAELTKQSGKQVTYQNLSEADFAAALKSVGLPDGLADMLADSDVGASKGGLFDDSKTLSKLIGHPTTTLAESVSHLFNVNN fold5_MD_idx004763 test +s-adenosyl-l-methionine N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MVKTVAVMVGSLRKDSLNHKLMKVLQKLAEGRLEFHLLHIGDLPHYNDDLWADAPESVLRLKDRIEHSDAVLAITPKYNRSYPGMIKNAIDWATRPYGQNSWKGKPAAVIGTSPGVIGAALAQARLKNDLLHVGTVMMSMPEAYIQWHAEAYAADGSVTDEKTAKFLQGFVDAFVDWIEKHG fold5_MD_idx004768 test +carnosine N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MVKTVAVMVGSLRKDSLNHKLMKVLQKLAEGRLEFHLLHIGDLPHYNDDLWADAPESVLRLKDRIEHSDAVLAITPEYNRSYPGMIKNAIDWATRPYGQNSWKGKPAAVIGTSPGVIIAALAQARLKNDLLHVGTVMMSMPEAYIQWHAEAYAADGSVTDEKTAKFLQGFVDAFVDWIEKHG fold5_MD_idx004770 test +cyanidin 3-o-glucoside OCc1ccccc1 MSIIKSYAAKEAGSELELYEYDAGELRPEDVEVQVDYCGICHSDLSMIDNEWGFSQYPLVAGHEVIGRVAALGSAAQEKGVKVGQRVGVGWTARSCGHCDACISGNQINCLEGAVATILNRGGFAEKLRADWQWVIPLPESIDIESAGPLLCGGITVFKPLLMHHITATSRVGVIGIGGLGHIAIKLLHAMGCEVTAFSSNPSKEQEVLAMGADKVVNSRDPDALNALAGQFDLIINTVNVDLDWQPYFEALAYGGHFHTVGAVMKPLPVPAFTLIAGDRSISGSATGTPYELRKLMKFAGRSKVSPTTELFPMSQINEAIQHVRDGKARYRVVLQADF fold5_WT_idx004782 test +delphinidin 3-o-glucoside CN(C)c1ccc(N=Nc2ccccc2C(=O)O)cc1 MSKLLVVKAHPLTKEESRSVRALETFLASYRETNPSDEIEILDVYAPETNMPEIDEELLSAWGALRAGAAFETLSENQQQKVARFNELTDQFLSADKVVIANPMWALNVPTRLKAWVDTINVAGKTFQYTAEGPKPLTSGKKALHIQSNGGFYEGKDFASQYIKAILNFIGVDQVDGLFIEGIDHFPDRAEELLNTAMTKATEYGKTF fold5_MD_idx004783 test +delphinidin 3-o-glucoside CCCCO MSTMRAVQVVGYHQNLEMKEVPVPTPTGPFDVVVKIGGAGVCRTDLHILEGQWAEKSQVQLPYTIGHENAGWVDAVGAAVTNVREGDKVIVHPLITCGLCRACRSGDDVHCEANAFPGIDTNGGYAEYLKTSARSVVKIDDTLEPSDVAALADAGLTAYHAAAKAARRLTPRDRCVVIGAGGLGHIGIQVLKALSPAELIVVDRNPEALKLAEAIGADHGVVADGTQVDQVLTLTGGHGAETVIDFVGEGGATSQGVAMLRRAGDYHVVGYGENINVPTIDIISTEINFIGNLVGSYNDLCDLMALAARGAVNLHTQKYALDDFQSAIDDLDAGHVRGRAILTP fold5_WT_idx004783 test +quercetin CN(C)c1ccc(N=Nc2ccccc2C(=O)O)cc1 MSKLLVVKAHPLTKEESRSVGALETFLASYRETNPSDEIEILDVYAPETNMPEIDEELLSAWGALRAGAAFETLSENQQQKVARFNELTDQFLSADKVVIANPMWNLNVPTRLKAWVDTINVAGKTFQYTAEGPKPLTSGKKALHIQSNGGFYEGKDFASQYIKAILNFIGVDQVDGLFIEGIDHFPDRAEELLNTAMTKATEYGKTF fold5_MD_idx004785 test +s-adenosyl-l-methionine CN(C)c1ccc(N=Nc2ccccc2C(=O)O)cc1 MSKLLVVKAHPLTKEESRSVRALETFLASYRETNPSDEIEILDVYAPETNMPEIDEELLSAWGALRAGAAFETLSENQQQKVARFNELTDQFLSADKVVIANPMWNLNVPTRLKAWVDTIAVAGKTFQYTAEGPKPLTSGKKALHIQSNGGFYEGKDFASQYIKAILNFIGVDQVDGLFIEGIDHFPDRAEELLNTAMTKATEYGKTF fold5_MD_idx004786 test +2-heptyl-4-hydroxyquinoline-n-oxide CCO MRAIVLERFGIENIKIEDIDDESPGIPVKITMAGLNPVDYSTVNGNIMYGVKPMPHVPGSEAIGIAMADGNYIKRGDRVIIYNRIFDGTCEQCIKGNEHLCLNGGILGVASNGVYREMIKLPEMNLFKIPDSIDDHVAASMGVGALTAYRALKTMNIEAGKTILVYGAGNTGIFTAQLARIFGLETYVVSRKKDLERYNINVLDSVPEDFKADYIINPLGGSIFEESLRHIKTGGKIVTFGILTGREAKIDIGSLYANEIKIYGSTGGTRKDLLELIKIISMNRIYLPVEKTFSLWDLKEAMNYFKNRSTGRILLKA fold5_WT_idx004798 test +2-heptyl-4-hydroxyquinoline-n-oxide CCOC(=O)C(=O)C(C)C MSYQSLKNKVVIVTGAGSGIGRAIAKKFALNDSIVVAVELLEDRLNQIVQELRGMGKEVLGVKADVSKKKDVEEFVRRTFETYSRIDVLCNNAGIMDGVTPVAEVSDELWERVLAVNLYSAFYSSRAVIPIMLKQGKGVIVNTASIAGIRGGFAGAPYTVAKHGLIGLTRSIAAHYGDQGIRAVAVLPGTVKTNIGLGSSKPSELGMRTLTKLMSLSSRLAEPEDIANVIVFLASDEASFVNGDAVVVDGGLTVL fold5_WT_idx004799 test +s-adenosyl-l-methionine CCOC(=O)C(=O)c1ccccc1 MSYQSLKNKVVIVTGAGSGIGRAIAKKFALNDSIVVAVELLEDRLNQIVQELRGMGKEVLGVKADVSKKKDVEEFVRRTFETYSRIDVLCNNAGIMDGVTPVAEVSDELWERVLAVNLYSAFYSSRAVIPIMLKQGKGVIVNTASIAGIRGGFAGAPYTVAKHGLIGLTRSIAAHYGDQGIRAVAVLPGTVKTNIGLGSSKPSELGMRTLTKLMSLSSRLAEPEDIANVIVFLASDEASFVNGDAVVVDGGLTVL fold5_WT_idx004801 test +s-adenosyl-l-methionine O=Cc1ccco1 MSDEIVTNKSVTYVNNTTPVTITSSELDLRSCYQDDEVVIEVHAAALNPIDFITHQLCNSYIFGKYPKTYSRDYSGVIIKAGKDVDNRWKVGDKVNGMYSHIYGERGTLTHYLILNPAKDVPITHMVEVPKDENDPYDDFVYAAAWPLTFGTAFSTLYDFKKDWTSDSKVLVIGASTSVSYAFVHIAKNYFNIGTVVGICSKNSIERNKKLGYDYLVPYDEGSIVENVKKLKQSVLENDKFDMIFDSVGNHDFFPVIDQFLKPKAKNSFYVTIAGNNKADYKNISWRDFVSLSSILKAINPFKKYNWRFGHPYPPNNFIEVGNEMIKKGTYKPPIDSVYEFDQYKEAIDRLMSNRAKGKVVVKMK fold5_WT_idx004802 test +s-adenosyl-l-methionine CC[N+](=O)[O-] MVDFKLSPSQLEARRHAQAFANTVLTKASAEYSTQKDQLSRFQATRPFYREAVRHGLIKAQVPIPLGGTMESLVHESIILEELFAVEPATSITIVATALGLMPVILCDSPSLQEKFLKPFISGEGEPLASLMHSEPNGTANWLQKGGPGLQTTARKVGNEWVISGEKLWPSNSGGWDYKGADLACVVCRVSDDPSKPQDPNVDPATQIAVLLVTRETIANNKKDAYQILGEPELAGHITTSGPHTRFTEFHVPHENLLCTPGLKAQGLVETAFAMSAALVGAMAIGTARAAFEEALVFAKSDTRGGSKHIIEHQSVADKLIDCKIRLETSRLLVWKAVTTLEDEALEWKVKLEMAMQTKIYTTDVAVECVIDAMKAVGMKSYAKDMSFPRLLNEVMCFPLFDGGNIGLRRRQMQRVMALEDYEPWAATYGSSKVDKSRL fold5_MD_idx004802 test +s-adenosyl-l-methionine O=C1Nc2ccccc2C1=O MDIDRLFSVKGMNAVVLGASSGIGKAIAEMFSEMGGKVVLSDIDEEGLKRLSDSLRSRGHEVNHMKCDITDLNQVKKLVNFSLSVYGNVDALYVTPSINVRKSIENYTYEDFEKVINVNLKGNFMVVKEFLSVMKNNKGGGSVVLFSSIRGTVVEPGQSVYAMTKAGIIQLAKVAAAEYGKYNIRVNVIAPGVVDTPLTRQIKSDPEWFKAYTEKTILKRWATPEEIANVALFLAMPASSYITGTVIYVDGGWTAIDGRYDPKV fold5_WT_idx004804 test +s-adenosyl-l-methionine CC1(C)[C@@H]2CC[C@@]1(C)[C@H](O)C2 MSYQSLKNKVVIVTGAGSGIGRAIAKKFALNDSIVVAVELLEDRLNQIVQELRGMGKEVLGVKADVSKKKDVEEFVRRTFETYSRIDVLCNNAGIMDGVTPVAEVSDELWERVLAVNLYSAFYSSRAVIPIMLKQGKGVIVNTASIAGIRGGFAGAPYTVAKHGLIGLTRSIAAHYGDQGIRAVAVLPGTVKTNIGLGSSKPSELGMRTLTKLMSLSSRLAEPEDIANVIVFLASDEASFVNGDAVVVDGGLTVL fold5_WT_idx004807 test +2-mercaptoethanol COC(=O)C(=O)c1ccccc1Cl MDIDRLFSVKGMNAVVLGASSGIGKAIAEMFSEMGGKVVLSDIDEEGLKRLSDSLRSRGHEVNHMKCDITDLNQVKKLVNFSLSVYGNVDALYVTPSINVRKSIENYTYEDFEKVINVNLKGNFMVVKEFLSVMKNNKGGGSVVLFSSIRGTVVEPGQSVYAMTKAGIIQLAKVAAAEYGKYNIRVNVIAPGVVDTPLTRQIKSDPEWFKAYTEKTILKRWATPEEIANVALFLAMPASSYITGTVIYVDGGWTAIDGRYDPKV fold5_WT_idx004810 test +5,10-methylenetetrahydrofolate COC(=O)C(=O)c1ccccc1Cl MSYQSLKNKVVIVTGAGSGIGRAIAKKFALNDSIVVAVELLEDRLNQIVQELRGMGKEVLGVKADVSKKKDVEEFVRRTFETYSRIDVLCNNAGIMDGVTPVAEVSDELWERVLAVNLYSAFYSSRAVIPIMLKQGKGVIVNTASIAGIRGGFAGAPYTVAKHGLIGLTRSIAAHYGDQGIRAVAVLPGTVKTNIGLGSSKPSELGMRTLTKLMSLSSRLAEPEDIANVIVFLASDEASFVNGDAVVVDGGLTVL fold5_WT_idx004811 test +5,10-methylenetetrahydrofolate OC1CCCc2ccccc21 MSYQSLKNKVVIVTGAGSGIGRAIAKKFALNDSIVVAVELLEDRLNQIVQELRGMGKEVLGVKADVSKKKDVEEFVRRTFETYSRIDVLCNNAGIMDGVTPVAEVSDELWERVLAVNLYSAFYSSRAVIPIMLKQGKGVIVNTASIAGIRGGFAGAPYTVAKHGLIGLTRSIAAHYGDQGIRAVAVLPGTVKTNIGLGSSKPSELGMRTLTKLMSLSSRLAEPEDIANVIVFLASDEASFVNGDAVVVDGGLTVL fold5_WT_idx004814 test +5,10-methylenetetrahydrofolate N=C(O)CCCCC1CCSS1 MNDSKDAPKSYDFDLIIIGGGSGGLAAAKEAAKFDKKVMVLDFVTPTPLGTRWGLGGTCVNVGCIPKKLMHQAALLGQALKDSRNYGWKLEDTVKHDWEKMTESVQNHIGSLNWGTRVALREKKVVYENAYGKFIGPHKIMATNNKGKEKVYSAERFLIATGERPRYLGIPGDKEYCISSDDLFSLPYCPGKTLVVGASYVALECAGFLAGIGLDVTVMVRSILLRGFDQDMANKIGEHMEEHGIKFIRQFVPTKIEQIEAGTPGRLKVTAKSTNSEETIEDEFNTVLLAVGRDSCTRTIGLETVGVKINEKTGKIPVTDEEQTNVPYIYAIGDILEGKLELTPVAIQAGRLLAQRLYGGSTVKCDYDNVPTTVFTPLEYGCCGLSEEKAVEKFGEENIEVYHSFFWPLEWTVPSRDNNKCYAKVICNLKDNERVVGFHVLGPNAGEVTQGFAAALKCGLTKQQLDSTIGIHPVCAEIFTTLSVTKRSGGDILQSGCUG fold5_MD_idx004819 test +dump CC(=O)C(C)=O MELFLAGRRVLVTGAGKGIGRGTVQALHATGARVVAVSRTQADLDSLVRECPGIEPVCVDLGDWEATERALGSVGPVDLLVNNAAVALLQPFLEVTKEAFDRSFEVNLRAVIQVSQIVARGLIARGVPGAIVNVSSQCSQRAVTNHSVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTSMGQATWSDPHKAKTMLNRIPLGKFAEVEHVVNAILFLLSDRSGMTTGSTLPVEGGFWAC fold5_WT_idx004830 test +dump CC(=O)C(C)=O MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAHVVAVSRTQADLDSLVSECPGVETVCVDLADWEATEQALSSVGPVDLLVNNAAVALLQPFLEVTKEAFDMSFNVNLRAVIQVSQIVARGMIARGAPGAIVNVSSQASQRALANHSVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTSMGRTNWSDPHKAKVMLDRIPLGKFAEVENVVDAILFLLSHRSNMTTGSTLPVDGGFLVT fold5_WT_idx004831 test +dump OC[C@@H](O)C(O)[C@@H](O)CO MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAHVVAVSRTQADLDSLVSECPGVETVCVDLADWEATEQALSSVGPVDLLVNNAAVALLQPFLEVTKEAFDMSFNVNLRAVIQVSQIVARGMIARGAPGAIVNVSSQASQRALANHSVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTSMGRTNWSDPHKAKVMLDRIPLGKFAEVENVVDAILFLLSHRSNMTTGSTLPVDGGFLVT fold5_WT_idx004833 test +dump N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MIKMSVLHRFYLFFLFTKFFHCYKISYVLKNAKLAPNHAIKNINSLNLLSENKKENYYYCGENKVALVTGAGRGIGREIAKMLAKSVSHVICISRTQKSCDSVVDEIKSFGYESSGYAGDVSKKEEISEVINKILTEHKNVDILVNNAGITRDNLFLRMKNDEWEDVLRTNLNSLFYITQPISKRMINNRYGRIINISSIVGLTGNVGQANYSSSKAGVIGFTKSLAKELASRNITVNAIAPGFISSDMTDKISEQIKKNIISNIPAGRMGTPEEVANLACFLSSDKSGYINGRVFVIDGGLSP fold5_WT_idx004837 test +dump CC(=O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MTVTDNPADTAGEATAGRPAFVSRSVLVTGGNRGIGLAIARRLAADGHKVAVTHRGSGAPDDLFGVQCDVTDSAAVDRAFKEVEEHQGPVEVLVANAGISKDAFLMRMTEERFEEVINTNLTGAFRCAQRASRTMQRKRFGRIIFIGSVSGMWGIGNQANYAAAKAGLIGMARSISRELAKAGVTANVVAPGYIDTEMTRALDERIQAGALDFIPAKRVGTAEEVAGAVSFLASEDASYIAGAVIPVDGGMGMGH fold5_WT_idx004840 test +dump CN(C)CCOP(=O)(O)O MTLIENLNSDKTFLENNQYTDEGVKVYEFIFGENYISSGGLEATKKILSDIELNENSKVLDIGSGLGGGCMYINEKYGAHTHGIDICSNIVNMANERVSGNNKIIFEANDILTKEFPENNFDLIYSRAAILHLSLENKNKLFQKCYKWLKPTGTLLITDYCATEKENWDDEFKEYVKQRKYTLITVEEYADILTACNFKNVVSKDLSDYWNQLLEVEHKYLHENKEEFLKLFSEKKFISLDDGWSRKIKDSKRKMQRWGYFKATKN fold5_MD_idx004841 test +dump N[C@@H](CO)C(=O)O MILVTGSSGQIGTELVPYLAEKYGKKNVIASDIVQRDTGGIKFITLDVSNRDEIDRAVEKYSIDAIFHLAGILSAKGEKDPALAYKVNMNGTYNILEAAKQHRVEKVVIPSTIGVFGPETPKNKVPSITITRPRTMYGVTKIAAELLGQYYYEKFGLDVRSLRYPGIISYKAEPTAGTTDYAVEIFYYAVKREKYKCYLAPNRALPMMYMPDALKALVDLYEADRDKLVLRNGYNVTAYTFTPSELYSKIKERIPEFEIEYKEDFRDKIAATWPESLDSSEASNEWGFSIEYDLDRTIDDMIDHISEKLGIEGKHAL fold5_WT_idx004844 test +dump O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)c(O)c(O)c12 MDFAVMKQVKNTGLLQSEELCQYILRTSVYPREAGFLKELREANESHPDSYMSTSPLAGQLMSFVLKLVNAKKTIEVGVFTGYSLLLTALSIPDDGKITAIDFDREAYEIGLPFIRKAGVEHKINFIESDAMLALDNLLQGQESEGSYDFGFVDADKPNYIKYHERLMKLVKVGGIVAYDATLWGGTVAQPESEVPDFMKENREAVIELNKLLAADPRIEIVHLPLGDGITFCRRLY fold5_MD_idx004845 test +dump C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MNEKNIKHSQNFITSKHNIDKIMTNIRLNEHDNIFEIGSGKGHFTLELVQRCNFVTAIEIDHKLCKTTENKLVDHDNFQVLNKDILQFKFPKNQSYKIFGNIPYNISTDIIRKIVFDSIADEIYLIVEYGFAKRLLNTKRSLALFLMAEVDISILSMVPREYFHPAPKVNSSLIRLNRKKSRISHKDKQKYNYFVMKWVNKEYKKIFTKNQFNNSLKHAGIDDLNNISFEQFLSLFNSYKLFNK fold5_MD_idx004859 test +5,10-methylenetetrahydrofolate C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MNEKNIKHSQNFITSKHNIDKIMTNIRLNEHDNIFEIGSGKGHFTLELVQRCNFVTAIEIDHKLCKTTENKLVDHDNFQVLNKDILQFKFPKNQSYKIFGNIPYNISTDIIRKIVFDSIADEIYLIVEYGFAKRLLNTKRSLALFLMAEVDISILSMVPREYAHPKPKVNSSLIRLNRKKSRISHKDKQKYNYFVMKWVNKEYKKIFTKNQFNNSLKHAGIDDLNNISFEQFLSLFNSYKLFNK fold5_MD_idx004860 test +dump C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MNEKNIKHSQNFITSKHNIDKIMTNIRLNEHDNIFEIGSGKGHFTLELVQRCNFVTAIEIDHKLCKTTENKLVDHDNFQVLNKDILQFKFPKNQSYKIFGNIPYNISTDIIRKIVFDSIADEIYLIVEYGFAKRLLNTKRSLALFLMAEVDISILSMVPREYFHPKPKVNSSLIRLNRKKSRISHKDKQKYNYFVMKWVNKAYKKIFTKNQFNNSLKHAGIDDLNNISFEQFLSLFNSYKLFNK fold5_MD_idx004862 test +s-adenosyl-l-methionine C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MNEKNIKHSQNFITSKHNIDKIMTNIRLNEHDNIFEIGSGKGHFTLELVQRCNFVTAIEIDHKLCKTTENKLVDHDNFQVLNKDILQFKFPKNQSYKIFGNIPYNISTDIIRKIVFDSIADEIYLIVEYGFAKALLNTKRSLALFLMAEVDISILSMVPREYFHPKPKVNSSLIRLNRKKSRISHKDKQKYNYFVMKWVNKEYKKIFTKNQFNNSLKHAGIDDLNNISFEQFLSLFNSYKLFNK fold5_MD_idx004866 test +imidazole C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MNEKNIKHSQNFITSKHNIDKIMTNIRLNEHDNIFEIGSGKGHFTLELVQRCNFVTAIEIDHKLCKTTENKLVDHDNFQVLNKDILQFKFPKNQSYKIFGNIPYNISTDIIRKIVFDSIADEIYLIVEYGFAKRLLNTKRSLALFLMAEVDISILSMVPREYFHPKPKVNSSLIRLNRKKSRISHKDKQKYNYFVMKWVAKEYKKIFTKNQFNNSLKHAGIDDLNNISFEQFLSLFNSYKLFNK fold5_MD_idx004868 test +1-methylpyrazole C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MNEKNIKHSQNFITSKHNIDKIMTNIRLNEHDNIFEIGSGKGHFTLELVQRCNFVTAIEIDHKLCKTTENKLVDHDNFQVLNKDILQFKFPKNQSYKIFGNIPYNISTDIIRKIVFDSIADEIYLIVEYGFAKRLLNTKRSLALFLMAEVDISILSMVPREYFHPKPKVNSSLIRLNRKKSRISHKDKQKYNYFVMKWVNKEYAKIFTKNQFNNSLKHAGIDDLNNISFEQFLSLFNSYKLFNK fold5_MD_idx004869 test +nicotinate C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MSGADRSPNAGAAPDSAPGQAAVASAYQRFEPRAYLRNNYAPPRGDLCNPNGAGPWKLRCLAQTFATGEVSGRTLIDIGSGPTVYQLLSACSHFEDITMTDFLEVNRQELGRWLQEEPGAFNWSMYSQHACLIEGKGECWQDKERQLRARVKRVLPIDVHQPQPLGAGSPAPLPADALVSAFCLEAVSPDLASFQRALDHITTLLRPGGHLLLIGALEESWYLAGEARLTVVPVSEEEVREALVRSGYKVRDLRTYIMPAHLQTGVDDVKGVFFAWAQKVGL fold5_MD_idx004878 test +nicotinate NCC(O)c1ccccc1 MSGADRSPNAGAAPDSAPGQAAVASAYQRFEPRAYLRNNYAPPRGDLCNPNGVGPWKLRCLAQTFATGEVSGRTLIDIGSGPTVYQLLSACSHFEDITMTDFLEVNRQELGRWLQEEPGAFNWSMYSQHACLIEGKGECWQDKERQLRARVKRVLPIDVHQPQPLGAGSPAPLPADALVSAFCLEAVSPDLASFQRALDHITTLLRPGGHLLLIGALEESWYLAGEARLTVVPVSEEEVREALVRSGYKVRDLRTYIMPAHLQTGVADVKGVFFAWAQKVGL fold5_MD_idx004879 test +s-adenosyl-l-methionine NCC(O)c1ccccc1 MSGADRSPNAGAAPDSAPGQAAVASAYQRFEPRAFLRNNYAPPRGDLCNPNGVGPWKLRCLAQTFATGEVSGRTLIDIGSGPTVYQLLSACSHFEDITMTDFLEVNRQELGRWLQEEPGAFNWSMYSQHACLIEGKGECWQDKERQLRARVKRVLPIDVHQPQPLGAGSPAPLPADALVSAFCLEAVSPDLASFQRALDHITTLLRPGGHLLLIGALEESWYLAGEARLTVVPVSEEEVREALVRSGYKVRDLRTYIMPAHLQTGVDDVKGVFFAWAQKVGL fold5_MD_idx004883 test +s-adenosyl-l-methionine C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MSGADRSPNAGAAPDSAPGQAAVASAYQRFEPRAYLRNNYAPPRGDLCNPNGVGPWALRCLAQTFATGEVSGRTLIDIGSGPTVYQLLSACSHFEDITMTDFLEVNRQELGRWLQEEPGAFNWSMYSQHACLIEGKGECWQDKERQLRARVKRVLPIDVHQPQPLGAGSPAPLPADALVSAFCLEAVSPDLASFQRALDHITTLLRPGGHLLLIGALEESWYLAGEARLTVVPVSEEEVREALVRSGYKVRDLRTYIMPAHLQTGVDDVKGVFFAWAQKVGL fold5_MD_idx004884 test +5-propylresorcinol OC1OC[C@@H](O)[C@H](O)[C@H]1O MGLFAGKGVLVTGGARGIGRAIAQAFAREGALVALCDLRPEGKEVAEAIGGAFFQVDLEDERERVRFVEEAAYALGRVDVLVNNAAIAAPGSALTVRLPEWRRVLEVNLTAPMHLSALAAREMRKVGGGAIVNVASVQGLFAEQENAAYNASKGGLVNLTRSLALDLAPLRIRVNAVAPGAIATEAVLEAIALSPDPERTRRDWEDLHALRRLGKPEEVAEAVLFLASEKASFITGAILPVDGGMTASFMMAGRPV fold5_WT_idx004891 test +d-serine N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MGWSCLVTGAGGLLGQRIVRLLVEEKELKEIRALDKAFRPELREEFSKLQNRTKLTVLEGDILDEPFLKRACQDVSVVIHTACIIDVFGVTHRESIMNVNVKGTQLLLEACVQASVPVFIYTSSIEVAGPNSYKEIIQNGHEEEPLENTWPTPYPYSKKLAEKAVLAANGWNLKNGDTLYTCALRPTYIYGEGGPFLSASINEALNNNGILSSVGKFSTVNPVYVGNVAWAHILALRALRDPKKAPSVRGQFYYISDDTPHQSYDNLNYILSKEFGLRLDSRWSLPLTLMYWIGFLLEVVSFLLSPIYSYQPPFNRHTVTLSNSVFTFSYKKAQRDLAYKPLYSWEEAKQKTVEWVGSLVDRHKETLKSKTQ fold5_WT_idx004903 test +d-serine CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3 MSETELRKRQAQFTRELHGDDIGKKTGLSALMSKNNSAQKEAVQKYLRNWDGRTDKDAEERRLEDYNEATHSYYNVVTDFVEYGWGSSFHFSRFYKGESFAASIARHEHYLAYKAGIQRGDLVLDVGCGVGGPAREIARFTGCNVIGLNNNDYQIAKAKYYAKKYNLSDQMDFVKGDFMKMDFEENTFDKVYAIEATCHAPKLEGVYSEIYKVLKPGGTFAVYEWVMTDKYDENNPEHRKIAYEIELGDGIPKMFHVDVARKALKNCGFEVLVSEDLADNDDEIPWYYPLTGEWKYVQNLANLATFFRTSYLGRQFTTAMVTVMEKLGLAPEGSKEVTAALENAAVGLVAGGKSKLFTPMMLFVARKPENAETPSQTSQEATQ fold5_MD_idx004903 test +d-serine C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 MGWSCLVTGAGGLLGQRIVRLLVEEKELKEIRALDKAFRPELREEFSKLQNRTKLTVLEGDILDEPFLKRACQDVSVVIHTACIIDVFGVTHRESIMNVNVKGTQLLLEACVQASVPVFIYTSSIEVAGPNSYKEIIQNGHEEEPLENTWPTPYPYSKKLAEKAVLAANGWNLKNGDTLYTCALRPTYIYGEGGPFLSASINEALNNNGILSSVGKFSTVNPVYVGNVAWAHILALRALRDPKKAPSVRGQFYYISDDTPHQSYDNLNYILSKEFGLRLDSRWSLPLTLMYWIGFLLEVVSFLLSPIYSYQPPFNRHTVTLSNSVFTFSYKKAQRDLAYKPLYSWEEAKQKTVEWVGSLVDRHKETLKSKTQ fold5_WT_idx004908 test +5,6,7,8-tetrahydrofolate O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1 MPVAGSELPRRPLPPAAQERDAEPRPPHGELQYLGQIQHILRCGVRKDDRTGTGTLSVFGMQARYSLRDEFPLLTTKRVFWKGVLEELLWFIKGSTNAKELSSKGVKIWDANGSRDFLDSLGFSTREEGDLGPVYGFQWRHFGAEYRDMESDYSGQGVDQLQRVIDTIKTNPDDRRIIMCAWNPRDLPLMKLPPCHALCQFYVVNSELSCQLYQRSGDMGLGVPFNIASYALLTYMIAHITGLKPGDFIHTLGDAHIYLNHIEPLKIQLQREPRPFPKLRILRKVEKIDDFKAEDFQIEGYNPHPTIKMEMAV fold5_MD_idx004909 test +5,6,7,8-tetrahydrofolate O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1 MPVAGSELPRRPLPPAAQERDAEPRPPHGELQYLGQIQHILRCGVRKDDRTGTGTLSVFGMQARYSLRDEFPLLTTKRVFWKGVLEELLWFIKGSTNAKELSSKGVKIWDANGSRDFLDSLGFSTREEGDLGPVYGFQWRHFGAEYRDMESDYSGQGVDQLQRVIDTIKTNPDDRRIIMCAWNPRDLPLMALPPCHAPCQFYVVNSELSCQLYQRSGDMGLGVPFNIASYALLTYMIAHITGLKPGDFIHTLGDAHIYLNHIEPLKIQLQREPRPFPKLRILRKVEKIDDFKAEDFQIEGYNPHPTIKMEMAV fold5_MD_idx004912 test +5,6,7,8-tetrahydrofolate OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO MSYQQKFRLDGERAVVTGGGRAIGLCCTEALAEAGAAVVVIERSEADAEQALALRNRGYDVEVRVGDVTDAARMDAIATELADGGRPATILVNNAGIGQSGIPAQDLTDADWLRMMDVNLNGVFWCSRAFGRSMISMKRGAIVNLGSMSGTICNRPQPQTAYNVSKAAVHHLTRSLAAEWAHHGIRVNAVAPTYIETPMVVAVEANRERIPLWLADTPMARMGTPEEVASAVLFLASGAASLMTGAIVNVDAGFTCW fold5_WT_idx004913 test +carbamoyl phosphate N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MRIYVLGAGSIGSLFGALLARAGNDVTLIGRREQVDAINKNGLHVFGAEEFTVKPKATIYAPEEPPDLLILAVKSYSTKTALECARQCIGRNTWVLSIQNGLGNEELALKYTPNVMGGVTTNGAMLVEWGKVLWAGKGITVIGRYPTGRDDFVDEVASVFNEAGIDTSVTENAIGWKWAKAIVNSVINGLGTVLEVKNGHLKDDPHLEGISVDIAREGCMVAQQLGIEFEIHPLELLWDTIERTRENYNSTLQDIWRGRETEVDYIHGKIVEYARSVGMEAPRNELLWVLVKAKERINRGKTRNISEGC fold5_WT_idx004918 test +carbamoyl phosphate OC1OC[C@@H](O)[C@H](O)[C@H]1O MSSAIYPSLKGKRVVITGGGSGIGAGLTAGFARQGAEVIFLDIADEDSRALEAELAGSPIPPVYKRCDLMNLEAIKAVFAEIGDVDVLVNNAGNDDRHKLADVTGAYWDERINVNLRHMLFCTQAVAPGMKKRGGGAVINFGSISWHLGLEDLVLYETAKAGIEGMTRALARELGPDDIRVTCVVPGNVKTKRQEKWYTPEGEAQIVAAQCLKGRIVPENVAALVLFLASDDASLCTGHEYWIDAGWR fold5_WT_idx004923 test +carbamoyl phosphate N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSSAIYPSLKGKRVVITGGGSGIGAGLTAGFARQGAEVIFLDIADEDSRALEAELAGSPIPPVYKRCDLMNLEAIKAVFAEIGDVDVLVNNAGNDDRHKLADVTGAYWDERINVNLRHMLFCTQAVAPGMKKRGGGAVINFGSISWHLGLEDLVLYETAKAGIEGMTRALARELGPDDIRVTCVVPGNVKTKRQEKWYTPEGEAQIVAAQCLKGRIVPENVAALVLFLASDDASLCTGHEYWIDAGWR fold5_WT_idx004925 test +carbamoyl phosphate N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MGIFDGKTAIITGGGKARSIGYGIAVAYAKEGANLALTGRNEQKLLDAKEELERLYGIKVLPLQADVTPDEKSEEVVKETVQKVVDTFGRIDVLINNAQASASGIPLSMHMKDHFDLGIYSGLYAVFYYMRACYPYLKETQGSVINFASGAGLFGNAGQSSYAAAKEGIRGISRVAATEWGKDNINVNVVCPLAMTAQLENFKEAYPEAYEKNLKAVPMGRFGDPEKDIGRVCVHLGSPDLKYMSGETLTLEGGMGQRP fold5_WT_idx004929 test +carbamoyl phosphate N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MGIFDGKTAIITGGGKARSIGYGIAVAYAKEGANLALTGRNEQKLLDAKEELERLYGIKVLPLQADVTPDEKSEEVVKETVQKVVDTFGRIDVLINNAQASASGIPLSMHMKDHFDLGIYSGLYAVFYYMRACYPYLKETQGSVINFASGAGLFGNAGQSSYAAAKEGIRGISRVAATEWGKDNINVNVVCPLAMTAQLENFKEAYPEAYEKNLKAVPMGRFGDPEKDIGRVCVHLGSPDLKYMSGETLTLEGGMGQRP fold5_WT_idx004931 test +carbamoyl phosphate CC(O)=NCCc1c[nH]c2ccc(O)cc12 MGSTAETQLTPVQVTDDEAALFAMQLASASVLPMALKSALELDLLEIMAKNGSPMSPTEIASKLPTKNPEAPVMLDRILRLLTSYSVLTCSNRKLSGDGVERIYGLGPVCKYLTKNEDGVSIAALCLMNQDKVLMESWYHLKDAILDGGIPFNKAYGMSAFEYHGTDPRFNKVFNNGMSNHSTITMKKILETYKGFEGLTSLVDVGGGIGATLKMIVSKYPNLKGINFDLPHVIEDAPSHPGIEHVGGDMFVSVPKGDAIFMKWICHDWSDEHCVKFLKNCYESLPEDGKVILAEFILPETPDSSLSTKQVVHVDCIMLAHNPGGKERTEKEFEALAKASGFKGIKVVCDAFGVNLIELLKKL fold5_MD_idx004931 test +carbamoyl phosphate C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MSSSCIEEVSVPDDNWYRIANELLSRAGIAINGSAPADIRVKNPDFFKRVLQEGSLGLGESYMDGWWECDRLDMFFSKVLRAGLENQLPHHFKDTLRIAGARLFNLQSKKRAWIVGKEHYDLGNDLFSRMLDPFMQYSCAYWKDADNLESAQQAKLKMICEKLQLKPGMRVLDIGCGWGGLAHYMASNYDVSVVGVTISAEQQKMAQERCEGLDVTILLQDYRDLNDQFDRIVSVGMFEHVGPKNYDTYFAVVDRNLKPEGIFLLHTIGSKKTDLNVDPWINKYIFPNGCLPSVRQIAQSSEPHFVMEDWHNFGADYDTTLMAWYERFLAAWPEIADNYSERFKRMFTYYLNASAGAFRARDIQLWQVVFSRGVENGLRVAR fold5_MD_idx004934 test +l-ornithine C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MSSSCIEEVSVPDDNWYRIANELLSRAGIAINGSAPADIRVKNPDFFKRVLQEGSLGLGESYMDGWWECDRLDMFFSKVLRAGLENQLPHHFKDTLRIAGARLFNLQSKKRAWIVGKEHYDLGNDLFSRMLDPFMQYSCAYWKDADNLESAQQAKLKMICEKLQLKPGMRVLDIGSGWGGLAHYMASNYDVSVVGVTISAEQQKMAQERCEGLDVTILLQDYRDLNDQFDRIVSVGMFEHVGPKNYDTYFAVVDRNLKPEGIFLLHTIGSKKTDLNVDPWINKYIFPNGCLPSVRQIAQSSEPHFVMEDWHNFGADYDTTLMAWYERFLAAWPEIADNYSERFKRMFTYYLNACAGAFRARDIQLWQVVFSRGVENGLRVAR fold5_MD_idx004935 test +l-ornithine C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MASSMRSLFSDHGKYVESFRRFLNHSTEHQCMQEFMDKKLPGIIGRIGDTKSEIKILSIGGGAGEIDLQILSKVQAQYPGVCINNEVVEPSAEQIAKYKELVAKTSNLENVKFAWHKETSSEYQSRMLEKKELQKWDFIHMIQMLYYVKDIPATLKFFHSLLGTNAKMLIIVVSGSSGWDKLWKKYGSRFPQDDLCQYITSDDLTQMVDNLGLKYECYDLLSTMDISDCFIDGNENGDLLWDFLTETCNFNATAPPDLRAELGKDLQEPEFSAKKEGKVLFNNTLSFIVIEA fold5_MD_idx004939 test +l-ornithine NC(C(=O)O)C(O)c1ccccc1 MSNQTFESVASSSLTQSLASLDPEVAQRIDAELARQQRGLEVIASENHTAQAIMQAQGSVLTNKYAEGYPGRRYYGGCEEVDVIETLAIERLKELFGAKFANVQPHSGAQANASVYHALVRPGDTVLGLNLNHGGHLTHGMKLNFSGRLFNIVPYGVDEETYQVDMDEVERLAVEHQPKMIVAGWSAYPRQLDFKRFREIADKVGAYLFVDMAHFAGLVAAGLHPSPVPHAHVVTSTTHKTLAGPRGGLILSNDAEIAKKLNSAVFPGQQGGPLEHVIAGKAVAFKIAGSPEFKERQERTLAGSKILAERLTREDVVAKGISVLTGGTDVHLVLVDLRDSELDGQQAEDLLAQVEITVNRNSVPFDPRPPMVTSGLRIGTPALATRGFSEAAFAEVAEIIAQALIAGADGNTAALPELKERVLALAEAHPLYPDLPKVSE fold5_MD_idx004948 test +pyruvate O=C[C@H](O)COP(=O)(O)O MNELPGTSDTPLLDQIHGPKDLKRLSREQLPALTEELRGEIVRVCSRGGLHLASSLGAVDIITALHYVLDSPRDRILFDVGHQAYAHKILTGRRDQMADIKKEGGISGFTKVSESEHDAITVGHASTSLANALGMALARDAQGKDFHVAAVIGDGSLTGGMALAALNTIGDMGRKMLIVLNDNEMSISENVGAMNKFMRGLQVQKWFQEGEGAGKKAVEAVSKPLADFMSRAKNSTRHFFDPASVNPFAAMGVRYVGPVDGHNVQELVWLLERLVDLDGPTILHIVTTKGKGLSYAEADPIYWHGPAKFDPATGEYVPSSAYSWSAAFGEAVTEWAKTDPRTFVVTPAMREGSGLVEFSRVHPHRYLDVGIAEEVAVTTAAGMALQGMRPVVAIYSTFLQRAYDQVLHDVAIEHLNVTFCIDKAGIVGADGATHNGVFDLSFLRSIPGVRIGLPKDAAELRGMLKYAQTHDGPFAIRYPRGNTAQVPAGTWPDLKWGEWERLKGGDDVVILAGGKALDYALKAAEDLPGVGVVNARFVKPLDEEMLREVGGRARALITVEDNTVVGGFGGAVLEALNSMNLHPTVRVLGIPDEFQEHATAESVHARAGIDAPAIRTVLAELGVDVPIEV fold5_MD_idx004970 test +thiamine diphosphate CC(=O)C(=O)[O-] MNELPGTSDTPLLDQIHGPKDLKRLSREQLPALTEELRGEIVRVCSRGGLHLASSLGAVDIITALHYVLDSPRDRILFDVGHQAYAHKILTGRRDQMADIKKEGGISGFTKVSESEHDAITVGHASTSLANALGMALARDAQGKDFHVAAVIGDGSLTGGMALAALNTIGDMGRKMLIVLADNEMSISENVGAMNKFMRGLQVQKWFQEGEGAGKKAVEAVSKPLADFMSRAKNSTRHFFDPASVNPFAAMGVRYVGPVDGHNVQELVWLLERLVDLDGPTILHIVTTKGKGLSYAEADPIYWHGPAKFDPATGEYVPSSAYSWSAAFGEAVTEWAKTDPRTFVVTPAMREGSGLVEFSRVHPHRYLDVGIAEEVAVTTAAGMALQGMRPVVAIYSTFLQRAYDQVLHDVAIEHLNVTFCIDRAGIVGADGATHNGVFDLSFLRSIPGVRIGLPKDAAELRGMLKYAQTHDGPFAIRYPRGNTAQVPAGTWPDLKWGEWERLKGGDDVVILAGGKALDYALKAAEDLPGVGVVNARFVKPLDEEMLREVGGRARALITVEDNTVVGGFGGAVLEALNSMNLHPTVRVLGIPDEFQEHATAESVHARAGIDAPAIRTVLAELGVDVPIEV fold5_MD_idx004971 test +d-glucosamine 1-phosphate CCOC(=O)C(=O)CCc1ccccc1 MLYKELGRTGEEIPALGLGTWGIGGFETPDYSRDEEMVELLKTAIKMGYTHIDTAEYYGGGHTEELIGKAIKDFRREDLFIVSKVWPTHLRRDDLLRSLENTLKRLDTDYVDLYLIHWPNPEIPLEETLSAMAEGVRQGLIRYIGVSNFDRRLLEEAISKSQEPIVCDQVKYNIEDRDPERDGLLEFCQKNGVTLVAYSPLRRTLLSEKTKRTLEEIAKNHGATIYQIMLAWLLAKPNVVAIPKAGRVEHLRENLKATEIKLSEEEMKLLDSLG fold5_WT_idx004976 test +d-glucosamine 1-phosphate O=C1Nc2ccccc2C1=O MGELRVRSVLVTGANRGIGLGFVQHLLALSNPPEWVFATCRDPKGQRAQELQKLASKHPNLVIVPLEVTDPASIKAAAASVGERLKGSGLNLLINNAGIARANTIDNETLKDMSEVYTTNTIAPLLLSQAFLPMLKKAAQENPGSGLSCSKAAIINISSTAGSIQDLYLWQYGQALSYRCSKAALNMLTRCQSMGYREHGIFCVALHPGWVKTDMGGTLEDKSRVTVDESVGGMLKVLSNLSEKDSGAFLNWEGKVMAW fold5_WT_idx004981 test +d-glucosamine 1-phosphate CC1=CC(=O)c2ccccc2C1=O MSSNTRVALVTGANKGIGFAIVRDLCRQFAGDVVLTARDVARGQAAVKQLQAEGLSPRFHQLDIIDLQSIRALCDFLRKEYGGLDVLVNNAAIAFQLDNPTPFHIQAELTMKTNFMGTRNVCTELLPLIKPQGRVVNVSSTEGVRALNECSPELQQKFKSETITEEELVGLMNKFVEDTKNGVHRKEGWSDSTYGVTKIGVSVLSRIYARKLREQRAGDKILLNACCPGWVRTDMGGPKAPKSPEVGAETPVYLALLPSDAEGPHGQFVTDKKVVEWGVPPESYPWVNA fold5_WT_idx004984 test +d-glucosamine 1-phosphate CC(=O)C=O MSYTVITGANGFIAQHIIKILLSNGHKVIGTVRTQEKADTIANLFDNENLILEIVPDLNAVEAFDPLFKKYNTQIKYVLHTASPVDSTLTDLQNDFINTAITGTLSVFNAIKKYAADSVESVVYTSSSVAGANFKTFLDPTAVINEESWNPDDREDVVDILSAYSVSKKLAEKAAWNFKEENKDVIKFRLSTVNPFFVTGPQAFDETAKGKLNTTASYFEQILASKPDGNLAPFIGSPAVDVRDLAKAHYLALTEPRFDGQRIFLDGENYTTQQWYDVIHEKFPELNGKIAKGQPGTNKFQEGSMAKMDFSKSKKLLGFDQIPLKQTITDGMRQLLRVRGIPQN fold5_WT_idx004985 test +acetyl-coa CC1=CC(=O)C=CC1=O METTYALVTGGSRGIGRATVLRFAREGWSVVIAYKSRADLAEKTAEEARRLGSPEAYTVRVDVGDPDSVTEMSSRVGELIPHLNVLVNAAGVLQLGGIEETSISEWEETLRVNLTGVYLVTKLLLPLLRKAKWASIVNVASIAGETGNVVAGVAYSASKAGVIGLTKRLAVQLAGYGIRVNAVAPSFVETDMTRSFLDTPEKRERIASLHPLKIILKPEDVAEAILFLADPRRSRGITGHVLSINAGRRT fold5_WT_idx004989 test +acetyl-coa N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1O MDKRFAVVLAAGQGTRMKSKLYKVLHPVCGKPMVEHVVDEALKLSLSKLVTIVGHGAEEVKKQLGDKSEYRVQAKQLGTAHAVKQAQPFLADEKGVTIVICGDTPLLTAETMEQMLKEHTQREAKRTILTAVAEDPTGYGRIIRSENGAVQKIVEHKDASEEERLVTEINTGTYCFDNEALFRAIDQVSNDNAQGEYYLPDVIEILKNEGETVAAYQTGNFQETLGVNDRVALSQAEQFMKERINKRHMQNGVTLIDPMNTYISPDAVIGSDTVIYPGTVIKGEVQIGEDTIIGPHTEIMNSAIGSRTVIKQSVVNHSKVGNDVNIGPFAHIRPDSVIGNEVKIGNFVEIKKTQFGDRSKASHLSYVGDAEVGTDVNLGCGSITVNYDGKNKYLTKIEDGAFIGSNSNLVAPVTVGEGAYVAAGSTVTEDVPGKALAIARARQVNKDDYVKNIHKK fold5_MD_idx004998 test +malonyl-coa O=C[C@H](O)[C@H]1OC(=O)[C@@H](O)[C@H]1O MAPPSVLMVGTGEYTTGFVGGGASGSDKKVGVVGLSLFDLRRRGKVGDLSMVGVSGKKFPGIRDHLHRNISQVYNNLDTSFASFPADDQTDPDAYKTAIDALPKGSAITIFTPDSTHYPIALYAIERGIHVLITKPATQRLGDHLALVEAARKHGVFVFVEHHKRFDPAYSDARAKAKTLGDFNYFYSYMSQPKSQLETFKAWAGRDSDISYYLNSHHIDVCESMVPEYKPVRVTATASQGTAAALGCVPETEDTITLLVEWRRRDNPAKIATGVYTASWTAPQNAGVHSNQYFHYMAANGEIRVNQAKRGYEVTGDEQGLIHFNPFYMRYAPDEEGNFSGQTGYGYISFEKFIDAVTAVNEGRVTLDQLDARPLPTLRNTIATTAILDAGRKSLDERRPVEIVSEGDKWELK fold5_WT_idx004999 test +cinnamoyl-coa CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MDKRFAVVLAAGQGTRMKSKLYKVLHPVCGKPMVEHVVDEALKLSLSKLVTIVGHGAEEVKKQLGDKSEYRVQAKQLGTAHAVKQAQPFLADEKGVTIVICGDTPLLTAETMEQMLKEHTQREAKRTILTAVAEDPTGYGRIIRSENGAVQKIVEHKDASEEERLVTEINTGTYCFDNEALFRAIDQVSNDNAQGEYYLPDVIEILKNEGETVAAYQTGNFQETLGVNDRVALSQAEQFMKERINKRHMQNGVTLIDPMNTYISPDAVIGSDTVIYPGTVIKGEVQIGEDTIIGPHTEIMNSAIGSRTVIKQSVVNHSKVGNDVNIGPFAHIRPDSVIGNEVKIGNFVEIKKTQFGDRSKASHLSYVGDAEVGTDVNLGCGSITVNYDGKNKYLTKIEDGAFIGSNSNLVAPVTVGEGAYVAAGSTVTEDVPGKALAIARARQVNKDDYVKNIHKK fold5_MD_idx005003 test +cinnamoyl-coa N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MQNFTFRNPTKLIFGRGQIEQLKEEVPKYGKKVLLVYGGGSIKRNGLYDEVMSLLTDIGAEVVELPGVEPNPRLSTVKKGVDICRREGIEFLLAVGGGSVIDCTKAIAAGAKFDGDPWEFITKKATVTEALPFGTVLTLAATGSEMNAGSVITNWETKEKYGWGSPVTFPQFSILDPTYTMTVPKDHTVYGIVDMMSHVFEQYFHHTPNTPLQDRMCEAVLKTVIEAAPKLVDDLENYELRETIMYSGTIALNGFLQMGVRGDWATHDIEHAVSAVYDIPHAGGLAILFPNWMKHVLDENVSRFAQLAVRVFDVDPTGKTERDVALEGIERLRAFWSSLGAPSRLADYGIGEENLELMADKAMAFGEFGRFKTLNRDDVLAILRASL fold5_WT_idx005003 test +cyanidin 3-o-(6-o-p-coumaroyl)glucoside-5-o-glucoside COc1cc(/C=C/CO)ccc1O MAQEVRGVIAPGKDEPVRMETILVPDPGPGEAVVQVQACGVCHTDLHYKQGGISDDFPFLLGHEAAGVVESVGDGVTDVAPGDFVILNWRAVCGQCRACLRGRPWYCFDTHNAEQKMTLASTGQELSPALGIGAFAEKTLVAAGQCTKVDPAVSAQVAGLLGCGVMAGIGAAINTGNVGRGDTVAVIGCGGVGDAAIAGANLAGAAKIIAVDIDDRKLETARGMGATHTVNSRTNDPVEAIRELTGGFGADVVIEAVGRPETYKQAFYARDLAGTVVLVGVPTPEMKLELPLLDVFGRGGALKSSWYGDCLPSRDFPMLIDLHLQGRLDLEAFVTETIELTDVEKAFERMHHGDVLRSVVVL fold5_WT_idx005005 test +benzoyl-coa N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MGSVEGERTTVGWAARDPSGTLSPYTFNLRNTGPDDVYIKVHYCGICHSDLHQIKNDLGMSNYPMVPGHEVVGEVIEVGSNVTKFKVGEVVGAGLIVGSCRNCRACKSDIEQYCAKKIWNCNDVYTDGKPTQGGFAETMVVNQNFVVKIPEGMSPEQVAPLLCAGVTVYSPLSHFGLKESGLRGGILGLGGVGHMGVKIAKAMGHNVTVISSSEKKKQEALEHLGADDYVVSSDETQMQKIADSLDYIIDTVPVGHPLEPYLSLLKVDGKLILMGVINTPLQFVSPMVMLGRKTITGSFIGSIKETEEMLGFWKEKGLSSMIEVVKMDYINKAFERLEKNDVRYRFVVDVAGSKLDQ fold5_WT_idx005007 test +benzyl alcohol O=C/C=C/c1ccccc1 MEVTPNHTQTVSGWAAMDESGKIVPFVFKRRENGVDDVTIKVKYCGMCHTDLHFIHNDWGITMYPVVPGHEITGVVTKVGTNVAGFKVGDRVGVGCIAASCLDCEHCRRSEENYCDKVALTYNGIFWDGSITYGGYSGMLVAHKRFVVRIPDTLPLDAAAPLLCAGITVYSPMKQHGMLQADAAGRRLGVVGLGGLGHVAVKFGKAFGLHVTVISTSPAKEREARENLKADNFVVSTDQKQMQAMTRSLDYIIDTVAATHSLGPILELLKVNGKLVLVGAPEKPVELPSFPLIFGKRTVSGSMTGGMKETQEMMDICGEHNITCDIEIVSTDRINDALARLARNDVRYRFVINVGGDSKL fold5_WT_idx005013 test +cinnamoyl-coa CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](N=C(O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C MAGSTEFVVRSLERVMVAPSQPSPKAFLQLSTLDNLPRVRENIFNTLLVYNASDRVSVDPAKVIRQALSKVLVYYSPFAGRLRKKENGDLEVECTGEGALFVEAMADTDLSVLGDLDDYSPSLEQLLFCLPPDTDIEDIHPLVVQVTRFTCGGFVVGVSFCHGICDGLGAGQFLIAMGEMARGEIKPSSEPIWKRELLKPEDPLYRFQYYHFQLICPPSTFGKIVQGSLVITSETINCIKQCLREESKEFCSAFEVVSALAWIARTRALQIPHSENVKLIFAMDMRKLFNPPLSKGYYGNFVGTVCAMDNVKDLLSGSLLRVVRIIKKAKVSLNEHFTSTIVTPRSGSDESINYENIVGFGDRRRLGFDEVDFGWGHADNVSLVQHGLKDVSVVQSYFLFIRPPKNNPDGIKILSFMPPSIVKSFKFEMETMTNKYVTKP fold5_MD_idx005015 test +cinnamoyl-coa CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](N=C(O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C MAGSTEFVVRSLERVMVAPSQPSPKAFLQLSTLDNLPGVRENIFNTLLVYNASDRVSVDPAKVIRQALSKVLVYYSPFAGRLRKKENGDLEVECTGEGALFVEAMADTDLSVLGDLDDYSPSLEQLLFCLPPDTDIEDIHPLVVQVTRFTCGGFVVGVSFCHGICDGLGAGQFLIAMGEMARGEIKPSSEPIWKRELLKPEDPLYRFQYYHFQLICPPSTFGKIVQGSLVITSETINCIKQCLREESKEFCSAFEVVSALAWIARTRALQIPHSENVKLIFAMDMRKLFNPPLSKGYYGNVVGTVCAMDNVKDLLSGSLLRVVRIIKKAKVSLNEHFTSTIVTPRSGSDESINYENIVGFGDRRRLGFDEVDFGWGHADNVSLVQHGLKDVSVVQSYFLFIRPPKNNPDGIKILSFMPPSIVKSFKFEMETMTNKYVTKP fold5_MD_idx005016 test +malonyl-coa COc1cc(/C=C/C=O)ccc1O MATKTVCVTGSSGYIASWLVKFLLQRGYTVKATVRDPSDPKKTDHLHSLSGAKERLHLFKANLLEEGAFDAVVDGCEGVFHTASPFYHGVKDPQAELIDPALKGTLNVLGSVAKTPSIRRVVLTSSVAAVAFNGKPRTPEVVVDETWGSDPDFCRESQLWYVLSKTLAEDAAWKFVKEKAIDMVTINPAMVIGGLLQPILNTSCAAVLQLINGAETYPNATLGWVNVKDVALAHILAFENPSANGRYLMVEAVAHYSELVKILREHYPTMKLPEKCVDDKPFPPKYQVNIERAKQLGVEFTPLAESIKETVESLKEKKFYSDA fold5_WT_idx005025 test +acetyl-coa O=C/C=C/c1ccc(O)cc1 MGSVEGERTTVGWAARDPSGTLSPYTFNLRNTGPDDVYIKVHYCGICHSDLHQIKNDLGMSNYPMVPGHEVVGEVIEVGSNVTKFKVGEVVGAGLIVGSCRNCRACKSDIEQYCAKKIWNCNDVYTDGKPTQGGFAETMVVNQNFVVKIPEGMSPEQVAPLLCAGVTVYSPLSHFGLKESGLRGGILGLGGVGHMGVKIAKAMGHNVTVISSSEKKKQEALEHLGADDYVVSSDETQMQKIADSLDYIIDTVPVGHPLEPYLSLLKVDGKLILMGVINTPLQFVSPMVMLGRKTITGSFIGSIKETEEMLGFWKEKGLSSMIEVVKMDYINKAFERLEKNDVRYRFVVDVAGSKLDQ fold5_WT_idx005034 test +nad+ CCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MATLCRPAIAVPEHVITMQQTLDLARETHAGHPQRDLVLRLIQNTGVQTRHLVQPIEKTLAHPGFEVRNQVYEAEAKTRVPEVVRRALANAETEPSEIDLIVYVSCTGFMMPSLTAWIINSMGFRPETRQLPIAQLGCAAGGAAINRAHDFCVAYPDSNVLIVSCEFCSLCYQPTDIGVGSLLSNGLFGDALSAAVVRGQGGTGMRLERNGSHLVPDTEDWISLAVRDTGFHFQLDKRVPGTMEMLAPVLLDLVDLHGWSVPNMDFFIVHAGGPRILDDLCHFLDLPPEMFRYSRATLTERGNIASSVVFDALARLFDDGGAAESAQGLIAGFGPGITAEVAVGSWAKEGLGADVGRDLDELELTAGVALSG fold5_MD_idx005039 test +nicotinamide CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CC(=O)O MSTLCLPHVMFPQHKITQQQMVDHLENLHADHPRMALAKRMIANTEVNERHLVLPIDELAVHTGFTHRSIVYEREARQMSSAAARQAIENAGLQISDIRMVIVTSCTGFMMPSLTAHLINDLALPTSTVQLPIAQLGCVAGAAAINRANDFARLDARNHVLIVSLEFSSLCYQPDDTKLHAFISAALFGDAVSACVLRADDQAGGFKIKKTESYFLPKSEHYIKYDVKDTGFHFTLDKAVMNSIKDVAPVMERLNRESFEQNCAHNDFFIFHTGGRKILDELVMHLDLRSNRVSQSRSSLSEAGNIASVVVFDVLKRQFDSNLNRGDIGLLAAFGPGFTAEMAVGEWTA fold5_MD_idx005045 test +palmitoyl-coa CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CC(=O)O MSTLCLPHVMFPQHKITQQQMVDHLENLHADHPRMALAKRMIANTEVNERHLVLPIDELAVHTGFTHRSIVYEREARQMSSAAARQAIENAGLQISDIRMVIVTSCTGFMMPSLTAHLINDLALPTSTVQLPIAQLGCVAGAAAINRANDFARLDARNHVLIVSLEFSSLCYQPDDTKLHAFISAALFGDAVSACVLRADDQAGGFKIKKTESYFLPKSEHYIKYDVKDTGFHFTLDKAVMNSIKDVAPVMERLNYESFEQNCAHNDFFIFHTGGRKILDELVMHLDLRSNRVSQSRSSLSEAGNIASVVVFDVLKRQFDSNLNRGDIGLLAAFGPGFTAEMAVGEWTA fold5_MD_idx005047 test +acetyl-coa CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MDAESIEWKLTANLRNGPTFFQPLADSIEPLQFKLIGSDTVATAFPVFDTKYIPDSLINYLFRLFNLEIESGKTYPQLHSLTKQGFLNYWFHSFAVVVLQTDEKFIQDNQDWNSVLLGTFYIKPNYAPRCSHNCNAGFLVNGAHRGQKVGYRLAQVYLNWAPLLGYKYSIFNLVFVTNQASWKIWDKLNFQRIGLVPHAGILNGFSEPVDAIIYGKDLTKIEPEFLSME fold5_MD_idx005053 test +acetyl-coa CC(C)O MKVAVITGASRGIGEAIARALARDGYALALGARSVDRLEKIAHELMQEQGVEVFYHHLDVSKAESVEEFSKKVLERFGDVDVVVANAGLGYFKRLEELSEEEFHEMIEVNLLGVWRTLKAFLDSLKRTGGLALVTTSDVSARLIPYGGGYVSTKWAARALVRTFQIENPDVRFFELRPGAVDTYFGGSKPGKPKEKGYLKPDEIAEAVRCLLKLPKDVRVEELMLRSVYQRPEY fold5_WT_idx005058 test +l-serine N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MQNFTFRNPTKLIFGRGQIEQLKEEVPKYGKKVLLVYGGGSIKRNGLYDEVMSLLTDIGAEVVELPGVEPNPRLSTVKKGVDICRREGIEFLLAVGGGSVIDCTKAIAAGAKFDGDPWEFITKKATVTEALPFGTVLTLAATGSEMNAGSVITNWETKEKYGWGSPVTFPQFSILDPTYTMTVPKDHTVYGIVDMMSHVFEQYFHHTPNTPLQDRMCEAVLKTVIEAAPKLVDDLENYELRETIMYSGTIALNGFLQMGVRGDWATHDIEHAVSAVYDIPHAGGLAILFPNWMKHVLDENVSRFAQLAVRVFDVDPTGKTERDVALEGIERLRAFWSSLGAPSRLADYGIGEENLELMADKAMAFGEFGRFKTLNRDDVLAILRASL fold5_WT_idx005062 test +l-serine O=C(O)[C@@H]1CCN1 MDAESIEWKLTANLRNGPTFFQPLADSIEPLQFKLIGSDTVATAFPVFDTKYIPDSLINYLFKLFNLEIESGKTYPQLHSLTKQGFLNYWFHSFAVVVLQTDEKFIQDNQDWNSVLLGTFYIKPNYAPRCSHNCNAGFLVNGAHRGQKVGYRLAQVALNWAPLLGYKYSIFNLVFVTNQASWKIWDKLNFQRIGLVPHAGILNGFSEPVDAIIYGKDLTKIEPEFLSME fold5_MD_idx005063 test +acetyl-coa O=C(O)[C@@H]1CCN1 MDAESIEWKLTANLRNGPTFFQPLADSIEPLQFKLIGSDTVATAFPVFDTKYIPDSLINYLFKLFNLEIESGKTYPQLHSLTKQGFLNYWFHSFAVVVLQTDEKFIQDNQDWNSVLLGTFYIKPNYAPRCSHNCNAGFLVNGAHAGQKVGYRLAQVYLNWAPLLGYKYSIFNLVFVTNQASWKIWDKLNFQRIGLVPHAGILNGFSEPVDAIIYGKDLTKIEPEFLSME fold5_MD_idx005071 test +l-homoserine O=P([O-])([O-])[O-] MRIAVDAMGGDHAPKAVIDGVIKGIEAFDDLHITLVGDKTTIESHLTTTSDRITVLHADEVIEPTDEPVRAVRRKKNSSMVLMAQEVAENRADACISAGNTGALMTAGLFIVGRIKGIDRPALAPTLPTVSGDGFLLLDVGANVDAKPEHLVQYAIMGSVYSQQVRGVTSPRVGLLNVGTEDKKGNELTKQTFQILKETANINFIGNVEARDLLDDVADVVVTDGFTGAVTLKTLEGSALSIFKMMRDVMTSTLTSKLAAAVLKPKLKEMKMKMEYSNYGGASLFGLKAPVIKAHGSSDSNAVFHAIRQAREMVSQNVAALIQEEVKEEKTDE fold5_MD_idx005074 test +6-carboxyhexanoyl-coa N[C@@H](CCO)C(=O)O MREFIPPASRFIELPDGFAMRRGGALYGARIAYETFGSLNAARDNAVLVLTGLSGDAHAASRPDDPTPGWWEAMVGPGKPVDTDLWHVICVNSLGSCKGSTGPASTDPRTGEPYRLSFPELSIEDIADAAAHTVRALGISRLACVVGASMGGMSALALLARHPELARTHISLSGAVHALPFSIAVRSLQREAIRSDPGWLQGHYDEGEGPRRGMLTARKLGMMTYRSAQEWDCRFGRTRIGERRRADQGRFGPEFEVESYLDFHAQRFADRFDPNSYLYLSHAMDQFDLGDGGGGGGGAPGALSRMRVERALVMGARTDILFPLSQQQEIADGLSAGGADVSFLPVDTPAGHDAFLVDIERFGPPVAKFLAIVA fold5_MD_idx005085 test +acetyl-coa N[C@@H](CCO)C(=O)O MREFIPPASRFIELPDGFAMRRGGALYGARIAYETFGSLNAARDNAVLVLTALSGDAHAASRPDDPTPGWWEAMVGPGKPVDTDLWHVICVNSLGSCKGSTGPASTDPRTGEPYRLSFPELSIEDIADAAAHTVRALGISRLACVVGASMGGMSALALLARHPELARTHISLSGAVHALPFSIAVRSLQREAIRSDPGWLQGHYDEGEGPRRGMLTARKLGMMTYRSAQEWDCRFGRTRIGERRRADQGRFGPEFEVESYLDFHAQRFADRFDPNSYLYLSHAMDQFDLGDGGGGGGGAPGALSRMRVERALVMGARTDILFPLSQQQEIADGLSAGGADVSFLPVDTPAGHDAFLVDIERFGPPVAKFLAIVA fold5_MD_idx005086 test +nad+ OCCCO MSYRMFDYLVPNVNFFGPNAISVVGERCQLLGGKKALLVTDKGLRAIKDGAVDKTLHYLREAGIEVAIFDGVEPNPKDTNVRDGLAVFRREQCDIIVTVGGGSPHDCGKGIGIAATHEGDLYQYAGIETLTNPLPPIVAVNTTAGTASEVTRHCVLTNTETKVKFVIVSWRNLPSVSINDPLLMIGKPAALTAATGMDALTHAVEAYISKDANPVTDAAAMQAIRLIARNLRQAVALGSNLQARENMAYASLLAGMAFNNANLGYVHAMAHQLGGLYDMPHGVANAVLLPHVARYNLIANPEKFADIAELMGENITGLSTLDAAEKAIAAITRLSMDIGIPQHLRDLGVKEADFPYMAEMALKDGNAFSNPRKGNEQEIAAIFRQAF fold5_WT_idx005092 test +acetyl phosphate CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CC(=O)O MLVLVAPGQGAQTPGFLTDWLALPGAADRVAAWSDAIGLDLAHFGTKADADEIRDTSVAQPLLVAAGILSAAALGTQTSVADATGPGFTPGAVAGHSVGEITAAVFAGVLDDTAALSLVRRRGLAMAEAAAVTETGLSALLGGDPEVSVAHLERLGLTPANVNGAGQIVAAGTMEQLAALNEDKPEGVRKVVPLKVAGAFHTRHMAPAVDKLAEAAKALTPADPKVTYVSNKDGRAVASGTEVLDRLVGQVANPVRWDLCMETFKELGVTAIIEVCPGGTLTGLAKRALPGVKTLALKTPDDLDAARELVAEHTQA fold5_MD_idx005094 test +acetyl-coa N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKRLLVTGAAGQLGRVMRERLAPMAEILRLADLSPLDPAGPNEECVQCDLADANAVNAMVAGCDGIVHLGGISVEKPFEQILQGNIIGLYNLYEAARAHGQPRIVFASSNHTIGYYPQTERLGPDVPARPDGLYGVSKCFGENLARMYFDKFGQETALVRIGSCTPEPNNYRMLSTWFSHDDFVSLIEAVFRAPVLGCPVVWGASANDAGWWDNSHLGFLGWKPKDNAEAFRRHITETTPPPDPNDALVRFQGGTFVDNPIFKQS fold5_WT_idx005106 test +udp-n-acetylmuramoyl-l-alanyl-d-glutamyl-l-lysyl-d-alanyl-d-alanine O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O MWESKFVKEGLTFDDVLLVPAKSDVLPREVSVKTVLSESLQLNIPLISAGMDTVTEADMAIAMARQGGLGIIHKNMSIEQQAEQVDKVKRSESGVISDPFFLTPEHQVYDAEHLMGKYRISGVPVVNNLDERKLVGIITNRDMRFIQDYSIKISDVMTKEQLITAPVGTTLSEAEKILQKYKIEKLPLVDNNGVLQGLITIKDIEKVIEFPNSAKDKQGRLLVGAAVGVTADAMTRIDALVKASVDAIVLDTAHGHSQGVIDKVKEVRAKYPSLNIIAGNVATAEATKALIEAGANVVKVGIGPGSICTTRVVAGVGVPQLTAVYDCATEARKHGIPVIADGGIKYSGDMVKALAAGAHVVMLGSMFAGVAESPGETEIYQGRQFKVYRGMGSVGAMEKGSKDRYFQEGNKKLVPEGIEGRVPYKGPLADTVHQLVGGLRAGMGYCGAQDLEFLRENAQFIRMSGAGLLESHPHHVQITKEAPNYSL fold5_WT_idx005115 test +acetyl-coa O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O MSRGMSGLEDSSDLVVSPYVRMGGLTTDPVPTGGDDPHKVAMLGLTFDDVLLLPAASDVVPATADTSSQLTKKIRLKVPLVSSAMDTVTESRMAIAMARAGGMGVLHRNLPVAEQAGQVEMVKRSEAGMVTDPVTCRPDNTLAQVDALCARFRISGLPVVDDDGALVGIITNRDMRFEVDQSKQVAEVMTKAPLITAQEGVSASAALGLLRRNKIEKLPVVDGRGRLTGLITVKDFVKTEQHPLATKDSDGRLLVGAAVGVGGDAWVRAMMLVDAGVDVLVVDTAHAHNRLVLDMVGKLKSEVGDRVEVVGGNVATRSAAAALVDAGADAVKVGVGPGSICTTRVVAGVGAPQITAILEAVAACRPAGVPVIADGGLQYSGDIAKALAAGASTAMLGSLLAGTAEAPGELIFVNGKQYKSYRGMGSLGAMRGRGGATSYSKDRYFADDALSEDKLVPEGIEGRVPFRGPLSSVIHQLTGGLRAAMGYTGSPTIEVLQQAQFVRITPAGLKESHPHDVAMTVEAPNYYAR fold5_WT_idx005117 test +oxaloacetate N[C@@H](CO)C(=O)O MTEAAAQPHALPADAPDIAPERDLLSKFDGLIAERQKLLDSGVTDPFAIVMEQVKSPTEAVIRGKDTILLGTYNYMGMTFDPDVIAAGKEALEKFGSGTCGSRMLNGTFHDHMEVEQALRDFYGTTGAIVFSTGYMANLGIISTLAGKGEYVILDADSHASIYDGCQQGNAEIVRFRHNSVEDLDKRLGRLPKEPAKLVVLEGVYSMLGDIAPLKEMVAVAKKHGAMVLVDEAHSMGFFGPNGRGVYEAQGLEGQIDFVVGTFSKSVGTVGGFVVSNHPKFEAVRLACRPYIFTASLPPSVVATATTSIRKLMTAHEKRERLWSNARALHGGLKAMGFRLGTETCDSAIVAVMLEDQEQAAMMWQALLDGGLYVNMARPPATPAGTFLLRCSICAEHTPAQIQTVLGMFQAAGRAVGVIG fold5_MD_idx005120 test +oxaloacetate CN1CCCCC1 MDESSVCMNGNHGRSRWSLKGTTALVTGGSKGIGYAIVEELAGLGATVYTCSRNENELQQCLEIWREKGLKVEGSICDLLVRTEREKLMQTVADVFDGKLNILVNNAGVVIHKEAKDFTEKDYNIIMGTNFEAAYHLSQIAYPLLKASQNGNVIFLSSIAGFSALPSVSLYSASKGAINQMTKNLACEWAKDNIRVNSVAPGVIVTPLVEAAIKKNPQQKDEIDNFVVKTPMGRAGKPEEVAAVIAFLCFPAASYVTGQIIWADGGFTANGGF fold5_WT_idx005126 test +oxaloacetate CCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MLAFAARTVVKPLGLLKPSSLMKVSGRFKAHQDALPRLPVPPLQQSLDYYLKALQPIVSEEEWAHTKQLVDEFQTSGGVGERLQKGLERRAKKMENWLSEWWLKTAYLQFRQPVVIYSSPGVILPKQDFVDLQGQLRFAAKLIEGVLDFKSMIDNETLPVEFLGGQPLCMNQYYQILSSCRVPGPKQDSVVNFLKSKRPPTHITVVHNYQFFELDVYHSDGTPLTSDQIFVQLEKIWNSSLQSNKEPVGILTSNHRNTWAKAYNNLIKDKVNRESVNSIQKSIFTVCLDKQVPRVSDDVYRNHVAGQMLHGGGSKFNSGNRWFDKTLQFIVAEDGSCGMVYEHAAAEGPPIVALVDHVMEYTKKPELVRSPMVPLPMPKKLRFNITPEIKNDIEKAKQNLSIMIQDLDIMMLTFHHFGKDFPKSEKLSPDAFIQVALQLAYYRIYGQACATYESASLRMFHLGRTDTIRSASIDSLAFVKGMGDSTVPEQQKVELLRKAVQAHRAYTDRAIRGEAFDRHLLGLKLQAIEDLVSMPDIFMDTSYAIAMHFNLSTAQVPAKTDCVGFFGPVVPDGYGICYNPMEAHINFSVSAYNSCAETNAARMAHYLEKALLDMRTLLQNHPRAKL fold5_MD_idx005128 test +oxaloacetate N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MDESSVCMNGNHGRSRWSLKGTTALVTGGSKGIGYAIVEELAGLGATVYTCSRNENELQQCLEIWREKGLKVEGSICDLLVRTEREKLMQTVADVFDGKLNILVNNAGVVIHKEAKDFTEKDYNIIMGTNFEAAYHLSQIAYPLLKASQNGNVIFLSSIAGFSALPSVSLYSASKGAINQMTKNLACEWAKDNIRVNSVAPGVIVTPLVEAAIKKNPQQKDEIDNFVVKTPMGRAGKPEEVAAVIAFLCFPAASYVTGQIIWADGGFTANGGF fold5_WT_idx005130 test +coenzyme a CN1[C@@H]2CC[C@H]1CC(O)C2 MDESSVCMNGNHGRSRWSLKGTTALVTGGSKGIGYATVEELAGLGATVYTCSRNENELQQCLEIWREKGFKVEGSICDLLVRTEHEKLMQTVADVFDGKLNILVNNAGVVIHKEAKDFTEKDYNIIMGTNFEAAYHLSQIAYPLLKASQNGNVIFLSSIAGFSALPSVSLYSASKGAINQMTKNLACEWAKDNIRVNSVAPGVIVTPLVEAAIKKNPQQKDEIDNFVVKTPMGRAGKPGEVAAVIAFLCFPAASYVTGQIIWADGGFTANGGF fold5_WT_idx005133 test +maltoheptaose CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS MVTFLEKISERAKKLNKTIALPETEDIRTLQAAAKILERGIADIVLVGNEADIKALAGDLDLSKAKIVDPKTYEKKDEYINAFYELRKHKGITLENAAEIMSDYVYFAVMMAKLGEVDGVVSGAAHSSSDTLRPAVQIVKTAKGAALASAFFIISVPDAEYGSDGTFLFADSGMVEMPSVEDVANIAVISAKTFELLVQDVPKVAMLSYSTKGSAKSKLTEATIASTKLAQELAPDIAIDGELQVDAAIVPKVAASKAPGSPVAGKANVFIFPDLNAGNIAYKIAQRLAKAEAYGPITQGLAKPINDLSRGASDEDIVGAVAITAVQAAAQDK fold5_MD_idx005137 test +sucrose CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O MADTFTQRYALVTGANKGIGFEICRQLASKGIVVILASRDEKRGLEARERLLKESRSISDGDVVFHQLDVVDPASVVVVADFIKTKFGRLDILVNNAGVSGVEIEGDISVFQEYAEANLNIIAAKGAQAHPFHPKTNGKLIETLKDAKECIETNY fold5_WT_idx005140 test +coniferaldehyde CCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MVTFLEKISERAKKLNKTIALPETEDIRTLQAAAKILERGIADIVLVGNEADIKALAGDLDLSKAKIVDPKTYEKKDEYINAFYELEKHKGITLENAAEIMSDYVYFAVMMAKLGEVDGVVSGAAHSSSDTLRPAVQIVKTAKGAALASAFFIISVPDCEYGSDGTFLFADSGMVEMPSVEDVANIAVISAKTFELLVQDVPKVAMLSYSTKGSAKSKLTEATIASTKLAQELAPDIAIDGELQVDAAIVPKVAASKAPGSPVAGKANVFIFPDLNCGNIAYKIAQRLAKAEAYGPITQGLAKPINDLSRGCSDEDIVGAVAITCVQAAAQDK fold5_MD_idx005143 test +udp-d-galactose CC(C)[C@@H]1CC[C@@H](C)CC1=O MADTFTQRYALITGANKGIGFEICRQLASKGMKVILASRNEKRGIEARERLLKESRSISDDDVVFHQLDVVDPASAVAVAHFIETKFGRLDILVNNAGFTGVAIEGDISVYQECIEANIIAAQSGQLQPNEWAKGVFSSEDTSLNEEKVEEVLHEFMKDFIGGKLQQNHWPPNLAAYKVSKAAVNAYTRIIARKYPSFCINSVCPGFVRTDICYNLGVLSEAEGAEAPVKLALLPNGGPSGSFFSREEALSLY fold5_WT_idx005147 test +genistein CCCCCCCCCCO MATFVELSTKAKMPIVGLGTWKSPLGKVKEAVKVAIDAGYRHIDCAYVYQNEHEVGEAIQEKIQEKAVKREDLFIVSKLWPTFFERPLVRKAFEKTLKDLKLSYLDVYLIHWPQGFKSGDDLFPKDDKGNAIGGKATFLDAWEAMEELVDEGLVKALGVSNFSHFQIEKLLNKPGLKYKPVTNQVECHPYLTQEKLIQYCHSKGITVTAYSPLGSPDRPWAKPEDPSLLEDPKIKEIAAKHKKTAAQVLIRFHIQRNVIVIPKSVTPARIVENIQVFDFKLSDEEMATILSFNRNWRACNVLQSSHLEDYPFNAEY fold5_WT_idx005155 test +acarbose CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS MVTFLEKISERAKKLNKTIALPETEDIRTLQAAAKILERGIADIVLVGNEADIKALAGDLDLSKAKIVDPKTYEKKDEYINAFYELRKHKGITLENAAEIMSDYVYFAVMMAKLGEVDGVVSGAAHSSSDTLRPAVQIVKTAKGAALASAFFIISVPDCEYGSDGTFLFADSGMVEMPSVEDVANIAVISAKTFELLVQDVPKVAMLSYSTKGSAKSKLTEATIASTKLAQELAPDIAIDGELQVDAAIVPKVAASKAPGSPVAGKANVFIFPDLNCGNIAYKIAQRLAKAEAYGPITQGLAKPINDLSRGCSDEEIVGAVAITCVQAAAQDK fold5_MD_idx005158 test +dimboa C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)C=O MATFVELSTKAKMPIVGLGTWKSPLGKVKEAVKVAIDAGYRHIDCAYVYQNEHEVGEAIQEKIQEKAVKREDLFIVSKLWPTFFERPLVRKAFEKTLKDLKLSYLDVYLIHWPQGFKSGDDLFPKDDKGNAIGGKATFLDAWEAMEELVDEGLVKALGVSNFSHFQIEKLLNKPGLKYKPVTNQVECHPYLTQEKLIQYCHSKGITVTAYSPLGSPDRPWAKPEDPSLLEDPKIKEIAAKHKKTAAQVLIRFHIQRNVIVIPKSVTPARIVENIQVFDFKLSDEEMATILSFNRNWRACNVLQSSHLEDYPFNAEY fold5_WT_idx005167 test +udpglucuronate OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O MSIKLNSGYEMPLVGFGCWKVDNATCADTVYNAIKVGYRLFDAAMDYGNCKEIGEGINRALDEGLVARDELFITSKLWNSYHDPKNVELALKKVLSDMKLDYIDLFLIHFPIAFKFVPFEEKYPPAFYCGDGDNFHYEDVPLLETWKAMEKLTKGGKAKSIGISNFSAALIYDLLRGAEIKPAVLQIEHHPYLQQPRLIEYVQSQGIAITAYSSFGPQSFLELKHSKALDTPTLFEHKTITSIADKYKKTPAQVLLRWASQRDIAIIPKSNNPDRLLQNLEVNDFNLSKEDFDEISKLDQDLRFNNPWDWDTKNRIPIFA fold5_WT_idx005172 test +kaempferol O=Cc1ccccc1 MSIKLNSGYEMPLVGFGCWKVDNATCADTVYNAIKVGYRLFDAAMDYGNCKEIGEGINRALDEGLVARDELFITSKLWNSYHDPKNVELALKKVLSDMKLDYIDLFLIHFPIAFKFVPFEEKYPPAFYCGDGDNFHYEDVPLLETWKAMEKLTKGGKAKSIGISNFSAALIYDLLRGAEIKPAVLQIEHHPYLQQPRLIEYVQSQGIAITAYSSFGPQSFLELKHSKALDTPTLFEHKTITSIADKYKKTPAQVLLRWASQRDIAIIPKSNNPDRLLQNLEVNDFNLSKEDFDEISKLDQDLRFNNPWDWDTKNRIPIFA fold5_WT_idx005181 test +1-o-vanilloyl-beta-d-glucose O=Cc1cccc(C=O)c1 MSIKLNSGYEMPLVGFGCWKVDNATCADTVYNAIKVGYRLFDAAMDYGNCKEIGEGINRALDEGLVARDELFITSKLWNSYHDPKNVELALKKVLSDMKLDYIDLFLIHFPIAFKFVPFEEKYPPAFYCGDGDNFHYEDVPLLETWKAMEKLTKGGKAKSIGISNFSAALIYDLLRGAEIKPAVLQIEHHPYLQQPRLIEYVQSQGIAITAYSSFGPQSFLELKHSKALDTPTLFEHKTITSIADKYKKTPAQVLLRWASQRDIAIIPKSNNPDRLLQNLEVNDFNLSKEDFDEISKLDQDLRFNNPWDWDTKNRIPIFA fold5_WT_idx005189 test +1-o-vanilloyl-beta-d-glucose CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MSVSEANGTETIKPPMNGNPYGPNPSDFLSRVNNFSIIESTLREGEQFANAFFDTEKKIQIAKALDNFGVDYIELTSPVASEQSRQDCEAICKLGLKCKILTHIRCHMDDARVAVETGVDGVDVVIGTSQYLRKYSHGKDMTYIIDSATEVINFVKSKGIEVRFSSEDSFRSDLVDLLSLYKAVDKIGVNRVGIADTVGCATPRQVYDLIRTLRGVVSCDIQCHFHNDTGMAIANAYCALEAGATHIDTSILGIGERNGITPLGALLARMYVTDREYITHKYKLNQLRELENLVADAVEVQIPFNNYITGMCAFTHKAGIHAKAILANPSTYEILKPEDFGMSRYVHVGSRLTGWNAIKSRAEQLNLHLTDAQAKELTVRIKKLADVRTLAMDDVDRVLREYHADLSDADRITKEASA fold5_MD_idx005189 test +aklavinone O=C([O-])C(=O)[C@@H](O)[C@H](O)[C@@H](O)CO MPAALLIGAITHSMPEWNDLSSILTLKEFPSGTREDFIRNCRDGQYDDVVAIYRSNTSTKFTGPFDAELLSFLPSSLKYIAHNGAGYDNIDVAACTKKGIAVSSTPVAVNNATADVAIFLMIGALRQAYIPVTSLREGKFLGQTGLGHDPQNKVLGILGMGGIGREVARRARAFGMTIQYHNRSRLSPELEDGATYVSFDELLANSDVLSLNLALNASTRHIIGKTEFQKMKDGVIIVNTARGALIDEKALVEALESGKVWSAGLDVYENEPAIEPGLVNNPRVMLLPHIGTMTYETQREMELLVLNNLRSGVETGKMITLVPEQKDVFGK fold5_WT_idx005202 test +d-glycerate O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O MGSESESVCVTGASGFVGSWLVMRLLERGYTVRATVRDPTNAKKVKHLLDLPKAATHLTLWKADLADEGSFDEAIKGCSGVFHVATPMDFESKDPENEVIKPTINGVLDIMKACLKAKTVRRLVFTASAGSVNVEETQKPVYNESNWSDVEFCRRVKMTGWMYFVSKTLAEQEAWKFAKENNIDFITIIPTLVIGPFLMPAMPPSLITGLSPLFGNEGHYSIIKQGQFVHLDDLCQSHIYLYEHPKAEGRYICSSHDATIHEIAKLLREKYPEYNVPTKFKGIEDNLTKVHFSSKKLLETGFEFKYSLEDMFVGAVDACKAKGLLPPPTERVEKQEAGDSGVVHVEVTG fold5_WT_idx005210 test +d-glycerate CCC(=O)C(=O)O MTKVETRLEILDVTLRDGEQTRGVSFSTSEKLNIAKFLLQKLNVDRVEIASARVSKGELETVQKIMEWAATEQLTERIEILGFVDGNKTVDWIKDSGAKVLNLLTKGSLHHLEKQLGKTPKEFFTDVSFVIEYAIKSGLKINVLLEDWSNGFRNSPDYVKSLVEHLSKEHIERIFLPDTLGVLSPEETFQGVDSLIQKYPDIHFEFHGHNDYDLSVANSLQAIRAGVKGLHASINGLGERAGNTPLEALVTTIHDKSNSKTNINEIAITEASRLVEVFSGKRISANRPIVGEDVFTQTAGVHADGDKKGNLYANPILPERFGRKRSYALGKLAGKASISENVKQLGMVLSEVVLQKVLERVIELGDQNKLVTPEDLPFIIADVSGRTGEKVLTIKSCNIHSGIGIRPHAQIELEYQGKIHKEISEGDGGYDAFMNALTKITNRLGISIPKLIDYEVRIPPGGKTDALVETRITWNKSLDLEEDQTFKTMGVHPDQTVAAVHATEKMLNQILQPWQI fold5_MD_idx005215 test +phosphate CC(=O)C(=O)[O-] MTKVETRLEILDVTLRDGEQTRGVSFSTSEKLNIAKFLLQKLNVDRVEIASARVSKGELETVQKIMEWAATEQLTERIEIVGFVDGNKTVDWIKDSGAKVLNLLTKGSLHHLEKQLGKTPKEFFTDVSFVIEYAIKSGLKINVYLEDWSNGFRNSPDYVKSLVEHLSKEHIERIFLPDTLGVLSPEETFQGVDSLIQKYPDIHFEFHGHNDYDLSVANSLQAIRAGVKGLHASINGLGERAGNTPLEALVTTIHDKSNSKTNINEIAITEASRLVEVFSGKRISANRPIVGEDVFTQTAGVHADGDKKGNLYANPILPERFGRKRSYALGKLAGKASISENVKQLGMVLSEVVLQKVLERVIELGDQNKLVTPEDLPFIIADVSGRTGEKVLTIKSCNIHSGIGIRPHAQIELEYQGKIHKEISEGDGGYDAFMNALTKITNRLGISIPKLIDYEVRIPPGGKTDALVETRITWNKSLDLEEDQTFKTMGVHPDQTVAAVHATEKMLNQILQPWQI fold5_MD_idx005218 test +gdpmannose O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MNLTIIGSGYVGLVTGACLADIGHDVFCLDVDQAKIDILNDGGVPIHEPGLKEVIARNRSAGRLRFSTDIEAAVAHGDVQFIAVGTPPDEDGSADLQYVLAAARNIGRYMTGFKVIVDKSTVPVGTAERVRAAVAEELAKRGGDQMFSVVSNPEFLKEGAAVDDFTRPDRIVIGCDDDVPGERARELMKKLYAPFNRNHERTLYMDVRSAEFTKYAANAMLATRISFMNELANLADRFGADIEAVRRGIGSDPRIGYHFLYAGCGYGGSCFPKDVEALIRTADEHGQSLQILKAVSSVNATQKRVLADKIVARFGEDLSGRTFALWGLAFKPNTDDMREAPSRELIAELLSRGARVAAYDPVAQQEARRVIALDLADHPSWLERLTFVDDEAQAARDADALVIVTEWKAFKSPDFVALGRLWKTPVIFDGRNLYEPETMSEQGIEYHPIGRPGSRQAVAARVPGAARASA fold5_WT_idx005224 test +leaf alcohol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAGRWNLEGCTALVTGGSRGIGYGIVEELASLGASVYTCSRNQKELNDCLTQWRSKGFKVEASVCDLSSRSERQELMNTVANHFHGKLNILVNNAGIVIYKEAKDYTVEDYSLIMSINFEAAYHLSVLAHPFLKASERGNVVFISSVSGALAVPYEAVYGATKGAMDQLTRCLAFEWAKDNIRVNGVGPGVIATSLVEMTIQDPEQKENLNKLIDRCALRRMGEPKELAAMVAFLCFPAASYVTGQIIYVDGGLMANCGF fold5_WT_idx005230 test +inosine CCC(=O)C(=O)O MTKVETRLEILDVTLRDGEQTRGVSFSTSEKLNIAKFLLQKLNVDRVEIASARVSKGELETVQKIMEWAATEQLTERIEILGFVDGNKTVDWIKDSGAKVLNLLTKGSLHHLEKQLGKTPKEFFTDVSFVIEYAIKSGLKINVVLEDWSNGFRNSPDYVKSLVEHLSKEHIERIFLPDTLGVLSPEETFQGVDSLIQKYPDIHFEFHGHNDYDLSVANSLQAIRAGVKGLHASINGLGERAGNTPLEALVTTIHDKSNSKTNINEIAITEASRLVEVFSGKRISANRPIVGEDVFTQTAGVHADGDKKGNLYANPILPERFGRKRSYALGKLAGKASISENVKQLGMVLSEVVLQKVLERVIELGDQNKLVTPEDLPFIIADVSGRTGEKVLTIKSCNIHSGIGIRPHAQIELEYQGKIHKEISEGDGGYDAFMNALTKITNRLGISIPKLIDYEVRIPPGGKTDALVETRITWNKSLDLEEDQTFKTMGVHPDQTVAAVHATEKMLNQILQPWQI fold5_MD_idx005233 test +anthranilate O=CC(=O)O MKKPQVLILGRIKESLPEYVSFQTKFECIRYTASSVDQLIKDFSSSLRNIQAIYGNWGGLASFGGFKGKLLEAAPRSLKIIAICQVGYDEFDLAAMKERGIILTNVPTPLAFEAVADLVLYNTLMAFRNFKLYENNMSPTLNNTNLLRNSLVNGQFDQETGKCIVPPIVGCAFADSVCERENLSPRGHNAVIIGFGRIGKLAAQRLNAIGMNIHYVKRTQCSPEVEQELSFPVTYHKSIEEAGRIADLLVICCPGTPSTKHLINSDTLDKMEKQIRIINIGRGTVIDENALVCGLKSDKVAFAALDVFEEEPFIHPGLIGRQDVHLTPHIGSSTSELFNYTAKQAMQNISTALYNTNEEMNLVV fold5_WT_idx005238 test +guanine CC(=O)C(=O)[O-] MTKVETRLEILDVTLRDGEQTRGVSFSTSEKLNIAKFLLQKLNVDRVEIASARVSKGELETVQKIMEWAATEQLTERIEIAGFVDGNKTVDWIKDSGAKVLNLLTKGSLHHLEKQLGKTPKEFFTDVSFVIEYAIKSGLKINVYLEDWSNGFRNSPDYVKSLVEHLSKEHIERIFLPDTLGVLSPEETFQGVDSLIQKYPDIHFEFHGHNDYDLSVANSLQAIRAGVKGLHASINGLGERAGNTPLEALVTTIHDKSNSKTNINEIAITEASRLVEVFSGKRISANRPIVGEDVFTQTAGVHADGDKKGNLYANPILPERFGRKRSYALGKLAGKASISENVKQLGMVLSEVVLQKVLERVIELGDQNKLVTPEDLPFIIADVSGRTGEKVLTIKSCNIHSGIGIRPHAQIELEYQGKIHKEISEGDGGYDAFMNALTKITNRLGISIPKLIDYEVRIPPGGKTDALVETRITWNKSLDLEEDQTFKTMGVHPDQTVAAVHATEKMLNQILQPWQI fold5_MD_idx005247 test +hypoxanthine O[C@H]1CCc2ccccc21 MDPKHQRAALNDGHSIPVLGLGTYAPDAVPKSEAGEATKIAIDVGYRHIDSSHAYQNEEEVGLAIRSKITDGTVKREDIFYTSKLWCTFFRPELVRTGLEQSLKKLQLDYVDLYLMHYPAAMKPGKELYPKDEQGKIMHDTVDICATWEAMEKCKDAGLAKSIGVSNFNHRQLEMILSKPGLKYKPVCNQVECHLYLNQSKLLDFCKSKDIVLVAYGALGSSRDPKWVDQSYPVLLEDPVICALAKKHKRSPALIALRYQLQRGVVVLAKSFIEKEIKENIQVFEFQLSSEDMKALDGLNKNLRYYPADL fold5_WT_idx005250 test +guanine OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O MAHVRRKVATLNMALAGSLLMVLGAQSALAQGNFSRQEAARMAHRPGVMPRGGPLFPGRSLAGVPGFPLPSIHTQQAYDPQSDFTARWTRADALQIKAHSDATVAAGQNSLPAQLTMPNIPADFPVINPDVWVWDTWTLIDKHADQFSYNGWEVIFCLTADPNAGYGFDDRHVHARIGFFYRRAGIPASRRPVNGGWTYGGHLFPDGASAQVYAGQTYTNQAEWSGSSRLMQIHGNTVSVFYTDVAFNRDANANNITPPQAIITQTLGRIHADFNHVWFTGFTAHTPLLQPDGVLYQNGAQNEFFNFRDPFTFEDPKHPGVNYMVFEGNTAGQRGVANCTEADLGFRPNDPNAETLQEVLDSGAYYQKANIGLAIATDSTLSKWKFLSPLISANSVNDQTERPQVYLHNGKYYIFTISHRTTFAAGVDGPDGVYGFVGDGIRSDFQPMNYGSGLTMGNPTDLNTAAGTDFDPSPDQNPRAFQSYSHYVMPGGLVESFIDTVENRRGGTLAPTVRVRIAQNASAVDLRYGNGGLGGYGDIPANRADVNIAGFIQDLFGQPTSGLAAQASTNNAQVLAQVRQFLNQ fold5_MD_idx005253 test +guanine CC1(C)C2CC[C@]1(C)C(=O)C2=O MDPKHQRAALNDGHSIPVLGLGTYAPDAVPKSEAGEATKIAIDVGYRHIDSSHAYQNEEEVGLAIRSKITDGTVKREDIFYTSKLWCTFFRPELVRTGLEQSLKKLQLDYVDLYLMHYPAAMKPGKELYPKDEQGKIMHDTVDICATWEAMEKCKDAGLAKSIGVSNFNHRQLEMILSKPGLKYKPVCNQVECHLYLNQSKLLDFCKSKDIVLVAYGALGSSRDPKWVDQSYPVLLEDPVICALAKKHKRSPALIALRYQLQRGVVVLAKSFIEKEIKENIQVFEFQLSSEDMKALDGLNKNLRYYPADL fold5_WT_idx005253 test +dimethylallyl diphosphate O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MFPSRRKAAQLPWEDGRSGLLSGGLPRKCSVFHLFVACLSLGFFSLLWLQLSCSGDVARAVRGQGQETSGPPRACPPEPPPEHWEEDASWGPHRLAVLVPFRERFEELLVFVPHMRRFLSRKKIRHHIYVLNQVDHFRFNRAALINVGFLESSNSTDYIAMHDVDLLPLNEELDYGFPEAGPFHVASPELHPLYHYKTYVGGILLLSKQHYRLCNGMSNRFWGHGREDDEFYRRIKGAGLQLFRPSGITTGYKTFRHLHDPAWRKRDQKRIAAQKQEQFKVDREGGLNTVKYHVASRTALSVGGAPCTVLNIMLDCDKTATPWCTFS fold5_MD_idx005260 test +isopentenyl diphosphate C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O MDPKHQRAALNDGHSIPVLGLGTYAPDAVPKSEAGEATKIAIDVGYRHIDSSHAYQNEEEVGLAIRSKITDGTVKREDIFYTSKLWCTFFRPELVRTGLEQSLKKLQLDYVDLYLMHYPAAMKPGKELYPKDEQGKIMHDTVDICATWEAMEKCKDAGLAKSIGVSNFNHRQLEMILSKPGLKYKPVCNQVECHLYLNQSKLLDFCKSKDIVLVAYGALGSSRDPKWVDQSYPVLLEDPVICALAKKHKRSPALIALRYQLQRGVVVLAKSFIEKEIKENIQVFEFQLSSEDMKALDGLNKNLRYYPADL fold5_WT_idx005263 test +agmatine Cc1cc(=O)oc2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)ccc12 MFPSRRKAAQLPWEDGRSGLLSGGLPRKCSVFHLFVACLSLGFFSLLWLQLSCSGDVARAVRGQGQETSGPPRACPPEPPPEHWEEDASWGPHRLAVLVPFRERFEELLVFVPHMRRFLSRKKIRHHIYVLNQVDHFRFNRAALINVGFLESSNSTDYIAMHDVDLLPLNEELDYGFPEAGPFHVASPELHPLYHYKTYVGGILLLSKQHYRLCNGMSNRFWGWGKEDDEFYRRIKGAGLQLFRPSGITTGYKTFRHLHDPAWRKRDQKRIAAQKQEQFKVDREGGLNTVKYHVASRTALSVGGAPCTVLNIMLDCDKTATPWCTFS fold5_MD_idx005266 test +itp O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MFPSRRKAAQLPWEDGRSGLLSGGLPRKCSVFHLFVACLSLGFFSLLWLQLSCSGDVARAVRGQGQETSGPPRACPPEPPPEHWEEDASWGPHRLAVLVPFRERFEELLVFVPHMRRFLSRKKIRHHIYVLNQVDHFRFNRAALINVGFLESSNSTDYIAMHDVDLLPLNEELDYGFPEAGPFHVASPELHPLYHYKTYVGGILLLSKQHYRLCNGMSNRFWGWGAEDDEFYRRIKGAGLQLFRPSGITTGYKTFRHLHDPAWRKRDQKRIAAQKQEQFKVDREGGLNTVKYHVASRTALSVGGAPCTVLNIMLDCDKTATPWCTFS fold5_MD_idx005272 test +reduced glutathione C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 MDPKHQRAALNDGHSIPVLGLGTYAPDAVPKSEAGEATKIAIDVGYRHIDSSHAYQNEEEVGLAIRSKIADGTVKREDVFYTSKLWCTFFRPELVRTGLEQSLKKLQLDYVDLYLMHFPVAMKPGKELYPKDEQGKIILDIVDICATWEAMEKCRDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSIDVVLVAYGALGSSRDPKWVDQSYPVLLEDPVICALAKKHKRSPALIALRYQLQRGVVVLAKSFIEKEIKENIQVFEFQLSSEDMKALDGLNKNLRYYPADIFIGYPNYPFSDEY fold5_WT_idx005282 test +reduced glutathione CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C MDPKHQRAALNDGHSIPVLGLGTYAPDAVPKSEAGEATKIAIDVGYRHIDSSHAYQNEEEVGLAIRSKITDGTVKREDIFYTSKLWCTFFRPELVRTGLEQSLKKLQLDYVDLYLMHYPAAMKPGKELYPKDEQGKIMHDTVDICATWEAMEKCKDAGLAKSIGVSNFNHRQLEMILSKPGLKYKPVCNQVECHLYLNQSKLLDFCKSKDIVLVAYGALGSSRDPKWVDQSYPVLLEDPVICALAKKHKRSPALIALRYQLQRGVVVLAKSFIEKEIKENIQVFEFQLSSEDMKALDGLNKNLRYYPADL fold5_WT_idx005283 test +1-chloro-2,4-dinitrobenzene C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 MDPKHQRVTLNDGHSIPVLGFGTYAPDEVPKSEAGEAAKIAIDVGFRHIDTAHAYQNEEEVGLAIRSKIADGTVKREDVFCTTKLWCTFFRPELVRKGLEQSLRKLQLDYVDLYLMHYPIAMKPGEEMFPTDEHGKTISDTVDICATWEAMEKCKDAGLAKSIGVSNFNHKQLEKILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSKDIVLVAYSALGSSRDPKWVDQSSPVLLEDPVIGALAKKHKQSPALIALRYQLQRGVVVLAKSFIEREIKENIKVFGFQLSSEDMKALDGLNQNLRYCPAHFYIGHPHYPFSDEY fold5_WT_idx005287 test +1-chloro-2,4-dinitrobenzene C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 MDPKHQRAALNDGHSIPVLGLGTYAPDAVPKSEAGEATKIAIDVGYRHIDSSHAYQNEEEVGLAIRSKIADGTVKREDVFYTSKLWCTFFRPELVRTGLEQSLKKLQLDYVDLYLMHFPVAMKPGKELYPKDEQGKIILDIVDICATWEAMEKCRDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSIDVVLVAYGALGSSRDPKWVDQSYPVLLEDPVICALAKKHKRSPALIALRYQLQRGVVVLAKSFIEKEIKENIQVFEFQLSSEDMKALDGLNKNLRYYPADIFIGYPNYPFSDEY fold5_WT_idx005288 test +1-chloro-2,4-dinitrobenzene CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O MRYGHFDDEAREYVITTPHTPYPWINYLGSEQFFSLLSHQAGGYSFYRDAKMRRLTRYRYNNIPADAGGRYLYVNDGGDVWTPSWLPVKADLDHFEARHGLGYSTITGERNGVRVETLFFVPVGENAEVQKVTVTNTSDSYKSLTLFSFVEFCLWDAQDDQTDYQRNLSIGEVEVEQESPHGSAIYHRTEYRERRDHYAVFAVNTQAEGFDTDRDTFVGAYNSLGEAAVPLKGESANSVASGWYPIGSHSVAVSLAPGESRELVYVLGYVENPDEEKWADDAKQVVNKERAHALLSRFATSEQTDAAFAALKDYWTDLLSTYSVSSNDEKLDRMVNIWNQYQCMVTFNMSRSASFFETGIGRGMGFRDSNQDLLGFVHLIPERARERIIDIASTQFADGSAYHQYQPLTKRGNNDIGSGFNDDPLWLIAGTAAYIKETGDFSILDEPVPFDNEPGSEVPLFEHLTRSFEFTVTHRGPHGLPLIGRADWNDCLNLNCFSTTPGESFQTIENQAGGVAESTFIAAQFVLYGEQYAELAARRGLADVADRARGHVAEMRDALLTDGWDGSWFLRAYDYYGNPIGTDAHDEGKIWIEPQGFAVMAGVGVGEGPQDTDAPAIKALDSVNEMLATDHGMVLQYPAYTTYQVHMGGVSTYPPGYKENGGIFCHANPWVIIAETVVGRGGRAFDYYKRITPAYREDISDVHRLEPYVYAQMIAGKEAVRHGEAKNSWLTGTAAWNFVTVSQYLLGVRPEYDGLVVDPQIGPDVPSFTVTRVARGATYEITVTNSGTDGSRGRLVVDGTPVEGNLVPYAPAGSTVRVDVTL fold5_MD_idx005288 test +1-chloro-2,4-dinitrobenzene C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 MDPKHQRVTLNDGHSIPVLGFGTYAPDEVPKSEAGEAAKIAIDVGFRHIDTAHAYQNEEEVGLAIRSKIADGTVKREDVFCTTKLWCTFFRPELVRKGLEQSLRKLQLDYVDLYLMHYPIAMKPGEEMFPTDEHGKTISDTVDICATWEAMEKCKDAGLAKSIGVSNFNHKQLEKILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSKDIVLVAYSALGSSRDPKWVDQSSPVLLEDPVIGALAKKHKQSPALIALRYQLQRGVVVLAKSFIEREIKENIKVFGFQLSSEDMKALDGLNQNLRYCPAHFYIGHPHYPFSDEY fold5_WT_idx005289 test +1-chloro-2,4-dinitrobenzene OC[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O MRYGHFDDEAREYVITTPHTPYPWINYLGSEQFFSLLSHQAGGYSFYRDAKMRRLTRYRYNNIPADAGGRYLYVNDGGDVWTPSWLPVKADLDHFEARHGLGYSTITGERNGVRVETLFFVPVGENAEVQKVTVTNTSDSYKSLTLFSFVEFCLWDAQDDQTDYQRNLSIGEVEVEQESPHGSAIYHRTEYRERRDHYAVFAVNTQAEGFDTDRDTFVGAYNSLGEAAVPLKGESANSVASGWYPIGSHSVAVSLAPGESRELVYVLGYVENPDEEKWADDAKQVVNKERAHALLSRFATSEQTDAAFAALKDYWTDLLSTYSVSSNDEKLDRMVNIWNQYQCMVTFNMSRSASFFETGIGRGMGFRDSNQDLLGFVHLIPERARERIIDIASTQFADGSAYHQYQPLTKRGNNDIGSGFNDDPLWLIAGTAAYIKETGDFSILDEPVPFDNEPGSEVPLFEHLTRSFEFTVTHRGPHGLPLIGRADWNDCLNLNCFSTTPGESFQTIENQAGGVAESTFIAAQFVLYGEQYAELAARRGLADVADRARGHVAEMRDALLTDGWDGSWFLRAYDYYGNPIGTDAHDEGKIWIEPQGFAVMAGVGVGEGPQDTDAPAIKALDSVNEMLATDHGMVLQYPAYTTYQVHMGGVSTYPPGYKENGGIFCHANPWVIIAETVVGRGGRAFDYYKRITPAYREDISDVHRLEPYVYAQMIAGKEAVRHGEAKNSWLTGTAAWNFVTVSQYLLGVRPEYDGLVVDPQIGPDVPSFTVTRVARGATYEITVTNSGTDGSRGRLVVDGTPVEGNLVPYAPAGSTVRVDVTL fold5_MD_idx005289 test +1-chloro-2,4-dinitrobenzene N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MDPKHQRAALNDGHSIPVLGLGTYAPDAVPKSEAGEATKIAIDVGYRHIDSSHAYQNEEEVGLAIRSKIADGTVKREDVFYTSKLWCTFFRPELVRTGLEQSLKKLQLDYVDLYLMHFPVAMKPGKELYPKDEQGKIILDIVDICATWEAMEKCRDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSIDVVLVAYGALGSSRDPKWVDQSYPVLLEDPVICALAKKHKRSPALIALRYQLQRGVVVLAKSFIEKEIKENIQVFEFQLSSEDMKALDGLNKNLRYYPADIFIGYPNYPFSDEY fold5_WT_idx005295 test +1,2-dichloro-4-nitrobenzene O=Cc1cccnc1 MDPKHQRAALNDGHSIPVLGLGTYAPDAVPKSEAGEATKIAIDVGYRHIDSSHAYQNEEEVGLAIRSKITDGTVKREDIFYTSKLWCTFFRPELVRTGLEQSLKKLQLDYVDLYLMHYPAAMKPGKELYPKDEQGKIMHDTVDICATWEAMEKCKDAGLAKSIGVSNFNHRQLEMILSKPGLKYKPVCNQVECHLYLNQSKLLDFCKSKDIVLVAYGALGSSRDPKWVDQSYPVLLEDPVICALAKKHKRSPALIALRYQLQRGVVVLAKSFIEKEIKENIQVFEFQLSSEDMKALDGLNKNLRYYPADL fold5_WT_idx005301 test +reduced glutathione O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO MTARRFLNELADLYGVATSYTDYKGAHIEVSDDTLVKILRALGVNLDTSNLPNDDAIQRQIALFHDREFTRPLPPSVVAVEGDELVFPVHVHDGSPADVHIELEDGTQRDVSQVENWTAPREIDGIRWGEASFKIPGDLPLGWHKLHLKSNERSAECGLIITPARLSTADKYLDSPRSGVMAQIYSVRSTLSWGMGDFNDLGNLASVVAQDGADFLLINPMHAAEPLPPTEDSPYLPTTRRFINPIYIRVEDIPEFNQLEIDLRDDIAEMAAEFRERNLTSDIIERNDVYAAKLQVLRAIFEMPRSSEREANFVSFVQREGQGLIDFATWCADRETAQSESVHGTEPDRDELTMFYMWLQWLCDEQLAAAQKRAVDAGMSIGIMADLAVGVHPGGADAQNLSHVLAPDASVGAPPDGYNQQGQDWSQPPWHPVRLAEEGYIPWRNLLRTVLRHSGGIRVDSVLGLFRLFVMPRMQSPATGTYIRFDHNALVGILALEAELAGAVVIGEDLGTFEPWVQDALAQRGIMGTSILWFEHSPSQPGPRRQEEYRPLALTTVTTHDLPPTAGYLEGEHIALRERLGVLNTDPAAELAEDLQWQAEILDVAASANALPAREYVGLERDQRGELAELLEGLHTFVAKTPSALTCVCLVDMVGEKRAQNQPGTTRDMYPNWCIPLCDSEGNSVLIESLRENELYHRVAKASKRD fold5_MD_idx005313 test +1-chloro-2,4-dinitrobenzene O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO MTARRFLNELADLYGVATSYTDYKGAHIEVSDDTLVKILRALGVNLDTSNLPNDDAIQRQIALFHDREFTRPLPPSVVAVEGDELVFPVHVHDGSPADVHIELEDGTQRDVSQVENWTAPREIDGIRWGEASFKIPGDLPLGWHKLHLKSNERSAECGLIITPARLSTADKYLDSPRSGVMAQIYSVRSTLSWGMGDFNDLGNLASVVAQDGADFLLINPMHAAEPLPPTEDSPYLPTTRRFINPIYIRVEDIPEFNQLEIDLRDDIAEMAAEFRERNLTSDIIERNDVYAAKLQVLRAIFEMPRSSEREANFVSFVQREGQGLIDFATWCADRETAQSESVHGTEPDRDELTMFYMWLQWLCDEQLAAAQKRAVDAGMSIGIMADLAVGVHPGGADAQNLSHVLAPDASVGAPPDGYNQQGQDWSQPPWHPVRLAEEGYIPWRNLLRTVLRHSGGIRVDWVLGLFRLFVMPRMQSPATGTYIRFDHNALVGILALEAELAGAVVIGEDLGTFEPWVQDALAQRGIMGTSILWFEHSPSQPGPRRQEEYRPLALTTVTTHDLPPTAGYLEGEHIALRERLGVLNTDPAAELAEDLQWQAEILDVAASANALPAREYVGLERDQRGELAELLEGLHTFVAKTPSALTCVCLVDMVGEKRAQNQPGTTRDMYPNWCIPLCDSEGNSVLIESLRENELYHRVAKASKRD fold5_MD_idx005315 test +1-chloro-2,4-dinitrobenzene O=C(O)[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O MSVSPAAPASGIRRPCYLVLSAHDFRTPRRANIHFITDQLALRGTTRFFSLRYSRLSRMKGDMRLPLDDTANTVVSHNGVDCYLWRTTVHPFNTRRSWLRPVEDAMFRWYAAHPPKQLLDWMRESDVIVFESGIAVAFIELAKRVNPAAKLVYRASDGLSTINVASYIEREFDRVAPTLDVIALVSPAMAAEVASRDNVFHVGHGVDHNLDQLGDPSPYAEGIHAVAVGSMLFDPEFFVVASKAFPQVTFHVIGSGMGRHPGYGDNVIVYGAMKHAQTIGYIKHARFGIAPYASEQVPVYLADSSMKLLQYDFFGLPAVCPNAVVGPYKSRFGYTPGNADSVIAAITQALEAPRVRYRQCLNWSDTTDRVLDPRAYPETRLYPHPPTAAPQLSSEAALSH fold5_MD_idx005319 test +1-chloro-2,4-dinitrobenzene O=C(O)[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O MSVSPAAPASGIRRPCYLVLSAHDFRTPRRANIHFITDQLALRGTTRFFSLRYSRLSRMKGDMRLPLDDTANTVVSHNGVDCYLWRTTVHPFNTRRSWLRPVEDAMFRWYAAHPPKQLLDWMRESDVIVFESGIAVAFIELAKRVNPAAKLVYRASDGLSTINVASYIEREFDRVAPTLDVIALVSPAMAAEVASRDNVFHVGHGVDHNLDQLGDPSPYAEGIHAVAVGSMLFDPEFFVVASKAFPQVTFHVIGSGMGRHPGYGDNVIVYGDMKHAQTIGYIKHARFGIAPYASEQVPVYLADSSMKLLQYDFFGLPAVCPNAVVGPYKSRFGYTPGNADSVIAAITQALEAPRVRYRQCLNWSDTTDRVLDPRAYPETRLYPHPPTAAPQLSSEAALSH fold5_MD_idx005322 test +reduced glutathione O=C(O)[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O MSVSPAAPASGIRRPCYLVLSAHDFRTPRRANIHFITDQLALRGTTRFFSLRYSRLSRMKGDMRLPLDDTANTVVSHNGVDCYLWRTTVHPFNTRRSWLRPVEDAMFRWYAAHPPKQLLDWMRESDVIVFESGIAVAFIELAKRVNPAAKLVYRASDGLSTINVASYIEREFDRVAPTLDVIALVSPAMAAAVASRDNVFHVGHGVDHNLDQLGDPSPYAEGIHAVAVGSMLFDPEFFVVASKAFPQVTFHVIGSGMGRHPGYGDNVIVYGEMKHAQTIGYIKHARFGIAPYASEQVPVYLADSSMKLLQYDFFGLPAVCPNAVVGPYKSRFGYTPGNADSVIAAITQALEAPRVRYRQCLNWSDTTDRVLDPRAYPETRLYPHPPTAAPQLSSEAALSH fold5_MD_idx005323 test +1-chloro-2,4-dinitrobenzene C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O MDPKHQRVTLNDGHSIPVLGFGTYAPDEVPKSEAGEAAKIAIDVGFRHIDTAHAYQNEEEVGLAIRSKIADGTVKREDVFCTTKLWCTFFRPELVRKGLEQSLRKLQLDYVDLYLMHYPIAMKPGEEMFPTDEHGKTISDTVDICATWEAMEKCKDAGLAKSIGVSNFNHKQLEKILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSKDIVLVAYSALGSSRDPKWVDQSSPVLLEDPVIGALAKKHKQSPALIALRYQLQRGVVVLAKSFIEREIKENIKVFGFQLSSEDMKALDGLNQNLRYCPAHFYIGHPHYPFSDEY fold5_WT_idx005331 test +reduced glutathione N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MGSLSLSSVGLTMVCAPVMGESVDQVVEEMHKAKAQGADVVEVRLDCIKQFQAHQDLEIILKSKPLPVIIVYRPKCEGGLYEGDETARLEALRSALKLGADYVDFELKVAAELMSKQNKLHCGGTKVIVSCFLDGVTPSKEELSNLATHMKATGADIIKIVTSASNITELAGLFHLLSYSQMPVVAYAVGERGLISQLLSPKFGSTLVYGSIEGMAVPGLPTLESLRKTYKVEHINSDTTVFGLISKPVGHSKGPILHNPTLRHMNFNGLYVPMFVDNLKEFFEVYSTPDFAGFSVGFPYKEAVIQFCDEVHPLAQTIGAVNTIVRRPSDGKLIGYNTDCEASVTAMEDALQECRCINGEKSLVSPLAGKEFVLVGAGGAGRALAFGAKTRGARIIIFDIDFERAKMLAHAVSGEARPFGDLPYFQPEKGSILANATPIGMHPNKDRIPVSEASLGVFQLVFDAVYTPRKTTLLKEAEAAGAITVSGVEMFLRQAIGQFNLFTGGEAPKEFMREIVLAKF fold5_WT_idx005335 test +1-chloro-2,4-dinitrobenzene CO MTHLNIANRVDSFFIPCVTLFGPGCARETGARARSLGARKALIVTDAGLHKMGLSEVVAGHIREAGLQAVIFPGAEPNPTDVNVHDGVKLFEREECDFIVSLGGGSSHDCAKGIGLVTAGGGHIRDYEGIDKSTVPMTPLISINTTAGTAAEMTRFCIITNSSNHVKMAIVDWRCTPLIAIDDPSLMVAMPPALTAATGMDALTHAIEAYVSTAATPITDACAEKAIVLIAEWLPKAVANGDSMEARAAMCYAQYLAGMAFNNASLGYVHAMAHQLGGFYNLPHGVCNAILLPHVSEFNLIAAPERYARIAELLGENIGGLSAHDAAKAAVSAIRTLSTSIGIPAGLAGLGVKADDHEVMASNAQKDACMLTNPRKATLAQVMAIFAAAM fold5_WT_idx005338 test +1-chloro-2,4-dinitrobenzene N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MESNGVPMITLSSGIRMPALGMGTVETMEKGTEREKLAFLKAIEVGYRHFDTAAAYQTEECLGEAIAEALQLGLIKSRDELFITSKLWCADAHADLVLPALQNSLRNLKLDYLDLYLIHHPVSLKPGKFVNEIPKDHILPMDYKSVWAAMEECQTLGFTRAIGVCNFSCKKLQELMATANSPPVVNQVEMSPTLHQKNLREYCKANNIMITAHSVLGAVGAAWGTKAVMHSKVLHQIAVARGKSVAQVSMRWVYQQGASLVVKSFNEARMKENLKIFDWELTAEDMEKISEIPQSRTSSAAFLLSPTGPFKTEEEFWDEKD fold5_WT_idx005340 test +nh4+ COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341 MESNGVPMITLSSGIRMPALGMGTVETMEKGTEREKLAFLKAIEVGYRHFDTAAAYQTEECLGEAIAEALQLGLIKSRDELFITSKLWCADAHADLVLPALQNSLRNLKLDYLDLYLIHHPVSLKPGKFVNEIPKDHILPMDYKSVWAAMEECQTLGFTRAIGVCNFSCKKLQELMATANSPPVVNQVEMSPTLHQKNLREYCKANNIMITAHSVLGAVGAAWGTKAVMHSKVLHQIAVARGKSVAQVSMRWVYQQGASLVVKSFNEARMKENLKIFDWELTAEDMEKISEIPQSRTSSAAFLLSPTGPFKTEEEFWDEKD fold5_WT_idx005344 test +dimethylallyl diphosphate O=C([O-])[C@H](O)CO MSLVVFPFKHEHPEVLLHNVRVAAAHPRVHEVLCIGYERDQTYEAVERAAPEISRATGTPVSVRLQERLGTLRPGKGDGMNTALRYFLEETQWERIHFYDADITSFGPDWITKAEEAADFGYGLVRHYFPRASTDAMITWMITRTGFALLWPHTELSWIEQPLGGELLMRREVAAMLYEDERVRRRSDWGIDTLYTFVTVQQGVSIYECYIPEGKAHRLYGGLDDLRTALVECFAAIQSLQHEVVGQPAIHRQEHPHRVPVHIAERVGYDVEATLHRLMQHWTPRQVELLELFTTPVREGLRTCQRRPAFNFMDEMAWAATYHVLLEHFQPGDPDWEELLFKLWTTRVLNYTMTVALRGYDYAQQYLYRMLGRYRYQAALENGRGHPVPPRAALSTA fold5_MD_idx005351 test +dimethylallyl diphosphate O=C([O-])[C@H](O)CO MSLVVFPFKHEHPEVLLHNVRVAAAHPRVHEVLCIGYERDQTYEAVERAAPEISRATGTPVSVRLQERLGTLRPGKGDGMNTALRYFLEETQWERIHFYDADITSFGPDWITKAEEAADFGYGLVRHYFPRASTDAMITWMITRTGFALLWPHTELSWIEQPLGGELLMRREVAAMLYEDERVRRRSDWGIDTLYTFVTVQQGVSIYECYIPEGKAHRLAGGLDDLRTMLVECFAAIQSLQHEVVGQPAIHRQEHPHRVPVHIAERVGYDVEATLHRLMQHWTPRQVELLELFTTPVREGLRTCQRRPAFNFMDEMAWAATYHVLLEHFQPGDPDWEELLFKLWTTRVLNYTMTVALRGYDYAQQYLYRMLGRYRYQAALENGRGHPVPPRAALSTA fold5_MD_idx005353 test +atp OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MIHEKYTEMRNEQEALLSRKNTKTSFYNGIYDRYEHPVLTREHIPLHWRYDLNKETNPFFQERLGINAVFNAGAIKLNDRYCLVARVEGNDRKSFFAVAESDKGTEGFRFRQYPVCLPALTDDETNVYDMRLTQHEDGWIYGVFCVEKSAGTADLSEAVASAGIARTKDLTNWERLPDLVTLRSPQQRNVTLLPEFVDGKYAFYTRPMDGFIETGSGGGIGFGLADDITHAVIDEERMTSIRRYATITESKNGAGATPIKTERGWLNIAHGVRNTAAGLRYVIYCFVTDLSEPWKVIAEPGGYLIAPFKDERVGDVSNVVFTNGAIVDDNGDVYIYYASSDTRLHVAVSSIDKLLDYAFNTPADALRTAECVKQRCDLIKRNIELL fold5_MD_idx005356 test +geranylgeranyl diphosphate O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MEKGDTHILVFPFPAQGHINPLLQLSKHLIAKGIKVSLVTTLHVSNHMQLQGAYSNSVKIEVISDGSEDRLETDTMRQYLDRFRQKMTKNLEDFLQKAMVSSNPPKFIIYDSTMPWVLEVAKEFGLDRAPFYTQSCALNSINYHVLHGQLKLPPETPTISLPSMPLLRPSDLPAYDFDPASTDTIIDLLTSQYSNIQDANLLFCNTFDKLEGEIIQWMETLGRPVKTVGPTVPSAYLDKRVENDKHYGLSLFKPNEDVCLKWLDSKPSGSVLYVSYGSLVEMGEEQLKELALGIKETGKFFLWVVRDTEAEKLPPNFVESVAEKGLVVSWCSQLEVLAHPSVGCFFTHCGWNSTLEALCLGVPVVAFPQWADQVTNAKFLEDVWKVGKRVKRNEQRLASKEEVRSCIWEVMEGERASEFKSNSMEWKKWAKEAVDEGGSSDKNIEEFVAMLKQT fold5_MD_idx005366 test +hydrogen sulfide O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MAEVLRTLAGKPKCHALRPMILFLIMLVLVLFGYGVLSPRSLMPGSLERGFCMAVREPDHLQRVSLPRMVYPQPKVLTPCRKDVLVVTPWLAPIVWEGTFNIDILNEQFRLQNTTIGLTVFAIKKYVAFLKLFLETAEKHFMVGHRVHYYVFTDQPAAVPRVTLGTGRQLSVLEVRAYKRWQDVSMRRMEMISDFCERRFLSEVDYLVCVDVDMEFRDHVGVEILTPLFGTLHSGFYGSSREAFTYERRPQSQAYIPKDEGDFYYLGGFFGGSVQEVQRLTRACHQAMMVDQANGIEAVWHDESHLNKYLLRHKPTKVLSPEYLWDQQLLGWPAVLRKLRFTAVPKNHQAVRNP fold5_MD_idx005373 test +o-acetyl-l-serine OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O MANKTKKPIYPFEDWVIRETQFSIDTNYRNETIFTLANGYIGMRGTFEERYSGPKNTSFNGTYINGFYEIHDIVYPEGGYGFAKIGQTMLNVADSKIIKLYVDGEEFDLLQGKILFYERVLDMKKGFVERKVKWESPTGKILEVKIKRIVSLNRQHLAAISFTMQPVNFTGKIRFVSAIDGNVSNINDSEDVRVGSNLKGKVLKTIDKSVEGLKGWIVQKTQKSNFSYACAIDNVLVADSKYEVSNSLEEDGVKVIVDLEAEKGTSYTLNKFISYYTSKDFDENKLVALALEEIEKAKNDGFETIEKEQEEFLNSFWKDADVIIEGDKALQQGIRFNEFHLLQSVGRDGKTNIAAKGLTGGGYEGHYFWDSDIYIMPFFLYTKPEIAKALVMYRYNLLDAARSRAKELGHKGALYPWRTIDGPECSAYFPAGTAQYHINADIVYALKRYVEATNDVDFLYDYGCEILFETARFWEDLGAYIPLKGNKFCINCVTGPDEYTALVDNNAYTNYMAKMNLEYAYDIANKMKKEVPQKYQKVASKLNLKDEEIVAWKKAADNMYLPYSKELDIIPQDDSFLYKERITVDEIPEDQFPLLLHWHYLNIYRYQICKQPDVLLLMFLQREKFTKDELKKNYDYYEPITTHDSSLSPAIFSILAYEIGYTDKAYKYFMMTARMDLDDYNDNVKDGIHAASMAGTWSAVVNGFGGMRVYTNELHFEPRLPKEWNLLSFNVRYKGRKINVKLTKENVVFALLEGEPIEIYYFDKKILLEKGEIK fold5_MD_idx005384 test +acetate N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSEGPKKAGVLGSPIAHSRSPQLHLAAYRALGLHDWTYERIECGAAELPVVVGGFGPEWVGVSVTMPGKFAALRFADERTARADLVGSANTLVRTPHGWRADNTDIDGVAGALGAAAGHALVLGSGGTAPAAVVGLAELGVTDITVVARNSDKAARLVDLGTRVGVATRFCAFDSGGLADAVAAAEVLVSTIPAEVAAGYAGTLAAIPVLLDAIYDPWPTPLAAAVGSAGGRVISGLQMLLHQAFAQVEQFTGLPAPREAMTCALAALD fold5_WT_idx005388 test +o-acetyl-l-serine OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O MANKTKKPIYPFEDWVIRETQFSIDTNYRNETIFTLANGYIGMRGTFEERYSGPKNTSFNGTYINGFYEIHDIVYPEGGYGFAKIGQTMLNVADSKIIKLYVDGEEFDLLQGKILFYERVLDMKKGFVERKVKWESPTGKILEVKIKRIVSLNRQHLAAISFTMQPVNFTGKIRFVSAIDGNVSNINDSEDVRVGSNLKGKVLKTIDKSVEGLKGWIVQKTQKSNFSYACAIDNVLVADSKYEVSNSLEEDGVKVIVDLEAEKGTSYTLNKFISYYTSKDFDENKLVALALEEIEKAKNDGFETIEKEQEEFLNSFWKDADVIIEGDKALQQGIRFNEFHLLQSVGRDGKTNIAAKGLTGGGYEGHYFWDSDIYIMPFFLYTKPEIAKALVMYRYNLLDAARSRAKELGHKGALYPWRTIDGPECSAYFPAGTAQYHINADIVYALKFYVEATNDVDFLYDYGCEILFETARFWEDLGAYIPLKGNKFCINCVTGPDEYTALVDNNAYTNYMAKMNLEYAYDIANKMKKEVPQKYQKVASKLNLKDEEIVAWKKAADNMYLPYSKELDIIPQDDSFLYKERITVDEIPEDQFPLLLHWHYLNIYRYQICKQPDVLLLMFLQREKFTKDELKKNYDYYEPITTHDSSLSPAIFSILANEIGYTDKAYKYFMMTARMDLDDYNDNVKDGIHAASMAGTWSAVVNGFGGMRVYTNELHFEPRLPKEWNLLSFNVRYKGRKINVKLTKENVVFALLEGEPIEIYYFDKKILLEKGEIK fold5_MD_idx005393 test +d-arabinose 5-phosphate O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MNVKGKVILSMLVVSTVIVVFWEYIHSPEGSLFWINPSRNPEVGGSSIQKGWWLPRWFNNGYHEEDGDINEEKEQRNEDESKLKLSDWFNPFKRPEVVTMTKWKAPVVWEGTYNRAVLDNYYAKQKITVGLTVFAVGRYIEHYLEEFLTSANKHFMVGHPVIFYIMVDDVSRMPLIELGPLRSFKVFKIKPEKRWQDISMMRMKTIGEHIVAHIQHEVDFLFCMDVDQVFQDKFGVETLGESVAQLEAWWYKADPNDFTYERRKESAAYIPFGEGDFYYHAAIFGGTPTQVLNITQECFKGILKDKKNDIEAQWHDESHLNKYFLLNKPTKILSPEYCWDYHIGLPADIKLVKMSWQTKEYNVVRNNV fold5_MD_idx005421 test +d-arabinose 5-phosphate Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O MSSLDINEQRALIKSAHRYISEKLEDHFSSEFLPKALVICGSGLSGISTKIADEPKPLILSYSTIPGFKVSTVPGHSGELIFGYMNGAPVVLMNGRLHSYEGHSLAETVHPIRALHLLGSINVLIVTNAAGGINASFKAGDLMCVYDHINFPGLCGFHPLRGANFDEFGPRFLATSDAYDLELRKLLFSKKKELNIERKIHEGTYSYVHGPTFESRAESRFLRLAGTDAVGMSTVPEVVTARHCGWRVLALSLITDECVVDPPASAHDENPVPIQEGKATHEEVLENSAKASKDVQELIFSVVAEI fold5_MD_idx005425 test +cd2+ C[C@@H](O)CSCCS(=O)(=O)O MSRVAIVTGASSGNGLAIATRFLARGDRVAALDLSAETLEETARTHWHAYADKVLRVRADVADEGDVNAAIAATMEQFGAIDVLVNNAGITGNSEAGVLHTTPVEQFDKVMAVNVRGIFLGCRAVLPHMLLQGAGVIVNIASVASLVAFPGRSAYTTSKGAVLQLTKSVAVDYAGSGIRCNAVCPGMIETPMTQWRLDQPELRDQVLARIPQKEIGTAAQVADAVMFLAGEDATYVNGAALVMDGAYTAI fold5_WT_idx005429 test +d-arabinose 5-phosphate CC(=O)CSCCS(=O)(=O)O MSRVAIVTGASSGNGLAIATRFLARGDRVAALDLSAETLEETARTHWHAYADKVLRVRADVADEGDVNAAIAATMEQFGAIDVLVNNAGITGNSEAGVLHTTPVEQFDKVMAVNVRGIFLGCRAVLPHMLLQGAGVIVNIASVASLVAFPGRSAYTTSKGAVLQLTKSVAVDYAGSGIRCNAVCPGMIETPMTQWRLDQPELRDQVLARIPQKEIGTAAQVADAVMFLAGEDATYVNGAALVMDGAYTAI fold5_WT_idx005430 test +phosphoenolpyruvate N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSKTHQKVVLNGDGTDSPSYAFAMVQQGLAQEFAIIDLNKKHTEGDALDLEDATPFTAPKLVYGADYDTCKDADLVVITAGAPQKPGETRLDLVDKNLKIIKSVVEPVVKSGFQGIFLVAANPVDILTYAVQKFSGFPRNKVVGSGTSLDSARLRVGLSKLFNVSPVDVNANMMAEHGDTEFAAFSSATIGGLPLYDLAEAKGISKDDLYKLEDDVRNKAYAIINSKGATFYGVATALMRISRAILRDENAVLPVGAPMSGEYGLKDIYIGTPAVINANGIAEVLEVPLDEREAKAMADSARTLEEIAKNGMAKIQG fold5_WT_idx005439 test +mn2+ OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O MENGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYGEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMSEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGMSTVPEVIVARHCGLRVFGFSLITNKVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLPDKAS fold5_MD_idx005440 test +2-oxoglutarate OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O MDNLLRHLKISKEQITPVVLVVGDPGRVDKIKVVCDSYVDLAYNREYKSVECHYKGQKFLCVSHGVGSAGCAVCFEELCQNGAKVIIRAGSCGSLQPDLIKRGDICICNAAVREDRVSHLLIHGDFPAVGDFDVYDTLNKCAQELNVPVFNGISVSSDMFYPNKIIPSRLEDYSKANAAVVEMELATLMVIGTLRKVKTGGILIVDGCPFKWDEGDFDNNLVPHQLENMIKIALGACAKLATKYA fold5_MD_idx005458 test +2-oxoglutarate CC(C)C(=O)C(=O)O MKIIAYGIRDDEKPYLDEWVTKNHIEVKAVPDLLDSSNIDLAKDYDGVVAYQQKPYTADLFDKMHEFGIHAFSLRNVGVDNVPADALKKNDIKISNVPAYSPRAIAELSVTQLLALLRKIPEFEYKMAHGDYRWEPDIGLELNQMTVGVIGTGRIGRAAIDIFKGFGAKVIAYDVFRNPALEKEGMYVDTLEELYQQANVITLHVPALKDNYHMLDEKAFGQMQDGTFILNFARGTLIDTPALLKALDSGKVAGAALDTYENEVGIFDVDHGDQPIDDPVFNDLMSRRNVMITPHAAFYTRPAVKNMVQIALDNNRDLIEKNSSKNEVKFD fold5_WT_idx005458 test +l-glutamine CSC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O MDNLLRHLKISKEQITPVVLVVGDPGRVDKIKVVCDSYVDLAYNREYKSVECHYKGQKFLCVSHGIGSAGCAICFEELCQNGAKVIIRAGSCGSLQPDLIKRGDICICNAAVREDRVSHLLIHGDFPAVGDFDVYDTLNKCAQELNVPVFNGISVSSDMYYPNKIIPSRLEDYSKANAAVVEMELATLMVIGTLRKVKTGGILIVDGCPFKWDEGDFDNNLVPHQLENMIKIALGACAKLATKYA fold5_MD_idx005465 test +2-oxoglutarate CC(=O)C(=O)[O-] MKLAVYSTKQYDKKYLQQVNESFGFELEFFDFLLTEKTAKTANGCEAVCIFVNDDGSRPVLEELKKHGVKYIALRCAGFNNVDLDAAKELGLKVVRVPAYDPEAVAEHAIGMMMTLNRRIHRAYQRTRDANFSLEGLTGFTMYGKTAGVIGTGKIGVAMLRILKGFGMRLLAFDPYPSAAALELGVEYVDLPTLFSESDVISLHCPLTPENYHLLNEAAFDQMKNGVMIVNTSRGALIDSQAAIEALKNQKIGSLGMDVYENERDLFFEDKSNDVIQDDVFRRLSACHNVLFTGHQAFLTAEALTSISQTTLQNLSNLEKGETCPNELV fold5_WT_idx005474 test +pyruvate Nc1ccccc1C(=O)[O-] MNINEILKKLINKSDLEINEAEELAKAIIRGEVPEELVSAILVALRDKGESKNEIVGFARAMRELAIKIDVPNAIDTAGTGGGGLGTVNVSTASAILLSLVNPVAKHGSRAVSGKSGSADVLEALGYNIIVPPERAKELVNKTNFVFLSAQYYHPAMKNVANVRKTLGIRTIFNILGPLTNPANAKYQLMGVFSKDHLDLLSKSAYELDFNKIILVYGEPGIDEVSPIGNTFMKIVSKRGIEEVKLNVTDFGISPIPIEKLIVNSAEDSAIKIVRAFLGKDEHVAEFIKINTAVALFALDRVGDFREGYEYADHLIEKSLDKLNEIISMNGDVTKLKTIVVKSSG fold5_MD_idx005485 test +l-alanine O=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O MNINEILKKLINKSDLEINEAEELAKAIIRGEVPEILVSAILVALRMKGESKNEIVGFARAMRELAIKIDVPNAIDTAGTGGDGLGTVNVSTASAILLSLVNPVAKHGNRAVSGKSGSADVLEALGYNIIVPPERAKELVNKTNFVFLFAQYYHPAMKNVANVAKTLGIRTIFNILGPLTNPANAKYQLMGVFSKDHLDLLSKSAYELDFNKIILVYGEPGIDEVSPIGNTFMKIVSKRGIEEVKLNVTDFGISPIPIEKLIVNSAEDSAIKIVRAFLGKDEHVAEFIKINTAVALFALDRVGDFREGYEYADHLIEKSLDKLNEIISMNGDVTKLKTIVVKSSG fold5_MD_idx005486 test +l-leucine Nc1ccccc1C(=O)[O-] MNINEILKKLINKSDLEINEAEELAKAIIRGEVPEELVSAILVALRDKGESKNEIVGFARAMRELAIKIDVPNAIDIAGTGGGGLGTVNVSTASAILLSLVNPVAKHGNRAVSGKSGSADVLEALGYNIIVPPERAKELVNKTNFVFLSAQYYHPAMKNVANVRKTLGTRTIFNILGPLTNPANAKYQLMGVSSKDHLDLLSKSAYELDFNKIILVYGEPGIDEVSPIGNTFMKIVSKRGIEEVKLNVTDFGISPIPIEKLIVNSAEDSAIKIVRAFLGKDEHVAEFIKINTAVALFALDRVGDFREGYEYADHLIEKSMDKLNEIISMNGDVTKLKTIVVKSSG fold5_MD_idx005497 test +pyridoxal phosphate OCC(O)CO MYMEKLRLDGRTAVVTGGAQNIGLACVTALAEAGARVVIADLDEAMAAQSAEELCAEGLDVRSIRMDVTSMENVQAAIKTLHEQEGHLDILVACAGICISEVKAEDMTEGQWLKQVDINLNGMFRCCQAVGRIMLEQKKGAIVAIGSMSGQIVNRPQQQAAYNASKAGVHQYIRSLAAEWAPHGIRANAVAPTYIETTLTRFGMEKPELYDAWIAGTPMGRVGQPDEVASVVHFLASDAASLMTGSIVNVDAGFTVW fold5_WT_idx005499 test +3-phosphohydroxypyruvate CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MKTVAGKRLLYVMAADAEYGRHLAKLFTPLMIGVGPVEAAVNLASALAHLKLAGDMPDLVISLGSAGSAKLPQAEVYQVSSVSYRDMDASPIGFEKGVTPFLDLPETVELPFRVAGIDTASLSTGGNIVSGKAAERIEADMVDMETYACLRACQAVGVPLLGLRGISDGASELKHVGDWTQHLHVIDEKLAGAVARVERAVADGLLSPS fold5_MD_idx005508 test +l-alanine N[C@@H](CC=O)C(=O)O MASFSAAVAQFSRVSPSHTSLHSHSHGTLFQSQCRPFFLSRTSHSLRKGLTLPRGREAPSTSVRASFTDVSPNVSLEEKQLPKGETWSVHKFGGTCVGTSQRIKNVADIILKDDSERKLVVVSAMSKVTDMMYDLIHKAQSRDESYTAALNAVLEKHSATAHDILDGDNLATFLSKLHHDISNLKAMLRAIYIAGHATESFTDFVVGHGELWSAQMLSLVIRKNGTDCKWMDTRDVLIVNPTGSNQVDPDYLESEQRLEKWYSLNPCKVIIATGFIASTPQNIPTTLKRDGSDFSAAIMGALFKARQVTIWTDVDGVYSADPRKVSEAVILKTLSYQEAWEMSYFGANVLHPRTIIPVMRYGIPIMIRNIFNLSAPGTKICHPSVNDHEDSQNLQNFVKGFATIDNLALVNVEGTGMAGVPGTASAIFGAVKDVGANVIMISQASSEHSVCFAVPEKEVKAVAEALQSRFRQALDNGRLSQVAVIPNCSILAAVGQKMASTPGVSASLFNALAKANINVRAIAQGCSEYNITVVVKREDCIKALRAVHSRFYLSRTTIAMGIIGPGLIGSTLLEQLRDQASTLKEEFNIDLRVMGILGSKSMLLSDVGIDLARWRELREERGEVANMEKFVQHVHGNHFIPNTALVDCTADSVIAGYYYDWLRKGIHVVTPNKKANSGPLDQYLKLRALQRQSYTHYFYEATVGAGLPIVSTLRGLLETGDKILQIEGIFSGTLSYIFNNFKDGRAFSEVVSEAKEAGYTEPDPRDDLSGTDVARKVIILARESGLKLELSNIPVESPVPEPLRACASAQEFMQELPKFDQEFTKKQEDAENAGEVLRYVGVVDVTNKKGVVELRRYKKDHPFAQLSGSDNIIAFTTRRYKDQPLIVRGPGAGAQVTAGGIFSDILRLASYLGAPS fold5_WT_idx005509 test +s-adenosyl-l-methionine Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O MSKVKVGIIGGSGFDDPNLFKKVGVRQVTTPFGKPSDTLVEGFVGDVACVVLPRHGKGHLIPPSEVNYRANVWALKDLGCTHILATTACGSLQEDLVPGDFVVLNQFMDKTWGRENTFYGSKPDSLKGVLHMPMAEPFCERTRQILIQAARNKSINVYDKKTMDKSACIHPCVHAEGSAVTINGPRFSTRCESFIHKAMGLDIVNMTLVPEVSLAREAGLSYASIAIVTDFDCWKSEEEHVCVDMVLEQFRKSVVHVREILLEAVALIGAEDWTKTIEANKALVMSSRQDLLHQGSNDK fold5_MD_idx005515 test +l-kynurenine CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MSKVKVGIIGGTGFDDPNLFKKVGVRQVTTPFGKPSDTLVEGFVGDVACVVLPRHGKGHLIPPSEVNYRANVWALKDLGCTHILATTACGSLQEDLVPGDFVVLNQFMDKTWGRENTFYGSKPDSLKGVLHMPMAEPFCERTRQILIQAARNKSINVYDKKTMDKSACIHPCVHAEGSAVTINGPRFSTRCESFIHKAMGLDIVNMTLVPEVSLAREAGLSYASIAIVTDFDCWKSEEEHVCVDMVLEQFRKSVVHVREILLEAVALIGAEDWTKTIEANKALVMSSRQDLLHQGSNDK fold5_MD_idx005521 test +l-kynurenine CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MSKVKVGIIGGTGFDDPNLFKKVGVRQVTTPFGKPSDTLVEGFVGDVACVVLPRHGKGHLIPPSEVNYRANVWALKDLGCTHILATTACGSLQEDLVPGDFVVLNQFMDKTWGRENTFYGSKPDSLKGVLHMPMAEPFCERTRQILIQAARNKSINVYDKKTMDKSACIHPCVHAEGSAVTINGPRFSTRCESFIHKAMGLDIVNMTLVPEVSLAREAGLSYASIAIVTDFDCWKSEEEHVCVDMVLEQFRKSVVHVREILLEAVALIGAEDWTKTIEANKALVMSSRLDLLHQGSNDK fold5_MD_idx005522 test +2-oxobutyrate C[C@@H](O)CC(=O)[O-] MTTTPSAAPLAGKTALVTGSTSGIGLGIAKALAQAGANLVLNGFGDAAGALAQIEALGVRAAHHGADMSRPAEIEAMLAFAAERFGAVDILVNNAGIQFVAPIEDFPAERWDAVIAINLSATFHAMRAALPGMRQRGWGRVINIASVHGVIASAGKSAYVAAKHGVIGLTKVAALETARTGVTVNAICPGWVLTPLVQQQIDALAAREGLTVEEASVKLLGEKQPSAQFVTPAQIGALAVFLCSDAASEMRGAELKIDGGWTAQ fold5_WT_idx005523 test +2-oxobutyrate Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O MAALMTPGTGAPPAPGDFSGEGSQGLPDPSPEPKQLPELIRMKRDGGRLSEADIRGFVAAVVNGSAQGAQIGAMLMAIRLRGMDLEETSVLTQALAQSGQQLEWPEAWRQQLVDAHSTGGVGDKVSLVLAPALAACGCKVPMISGRGLGHTGGTLDKLESIPGFNVIQSPEQMQVLLDQAGCCIVGQSEQLVPADGILYAARDVTATVDSLPLITASILSKKLVEGLSALVVDVKFGGAAVFPNQEQARELAKTLVGVGASLGLRVAAALTAMDKPLGRCVGHALEVEEALLCMDGAGPPDLRDLVTTLGGALLWLSGHAGTQAQGAARVAAALDDGSALGRFERMLAAQGVDPGLARALCSGSPAERRQLLPRAREQEELLAPADGTVELVRALPLALVLHELGAGRSRAGEPLRLGVGAELLVDVGQRLRRGTPWLRVHRDGPALSGPQSRALQEALVLSDRAPFAAPSPFAELVLPPQQ fold5_MD_idx005538 test +pyruvate N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAPQIPNIKLSSGYDMPQVGFGLWKVDRSICADVVYNAIKIGYRLFDGACDYGNEVEAGQGIARAIKEGIVKREELFIVSKLWNTFHDGDKVEPIVRKQLADWGIDYFDLYLVHFPVALEYVDPSVRYPPGWFYDGEKEIRPSKATIQETWTAMESLVEKGLARSIGVSNFQAQLLYDLLRYAKIRPATLQIEHHPFLVQQELLNLAKAEGIAVTAYSSFGPQSFLEFNMKHAVQLTPLFEDETIKKIAAKYNRPASQVLLRWATQRGLAIIPKSTRPEIMKSNLESIEFDLSEEDIATISAFDRGLRFNQPTNYFPTEHLWIFG fold5_WT_idx005544 test +chorismate Oc1ncnc2[nH]cnc12 MATRSPGVVISDDEPGYDLDLFCIPNHYAEDLERVLIPHGLIMDRTERLARDVMKEMGGHHIVALCVLKGGYKFFADLLDYIKALNRNSDRSIPMTVDFIRLKSYCNDQSTGDIKVIGGDDLSTLTGKNVLIVEDIIDTGKTMQTLLSLVRQYNPKMVKVASLLVKRTPRSVGYKPDFVGFEIPDKFVVGYALDYNEYFRDLNHVCVISETGKAKYKA fold5_MD_idx005550 test +nh3 N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MTTIAFLGLGNMGAPMSANLVGAGHVVRGFDPAPTAASGAAAHGVAVFRSAPEAVAEADVVITMLPTGEVVRRCYTDVLAAARPATLFIDSSTISVTDAREVHALAESHGMLQLDAPVSGGVKGAAAATLAFMVGGDESTLRRARPVLEPMAGKIIHCGAAGAGQAAKVCNNMVLAVQQIAIAEAFVLAEKLGLSAQSLFDVITGATGNCWAVHTNCPVPGPVPTSPANNDFKPGFSTALMNKDLGLAMDAVAATGATAPLGSHAADIYAKFAADHADLDFSAVIHTLRARADA fold5_WT_idx005556 test +l-histidinol phosphate COc1cc(/C=C/COC(C)=O)ccc1O MEENGMKSKILIFGGTGYIGNHMVKGSLKLGHPTYVFSRPNSSKTTLLDEFQSLGAIMVKEELDEHEKLVELMKKVDIVICAFAIPQILDQFKILEAINAAGNIKRFLPSEFGVEEDRITALPPFEACIERKRVIRRAIEEANIPYTYVSANCFASYFVNYLLRLYDPKDEITVYGTGEARFAMNYEPDIGLYTIKVATDPRALNRVVIYRPSTNIITQLELISRWEKKIGKKFKKVHVSEEEIVALTRELPEPENIPIAILHCLFIDGVTMSYEFKENDVEASTLYPELKFTTIDELLDIFMHDPPPPASAAF fold5_WT_idx005564 test +atp N[C@@H](CCC(=O)O)C(=O)O MIEKSQACHDSLLDSVGQTPMVQLHQLFPKHEVFAKLEYMNPGGSMKDRPAKYIIEHGIKHGLITENTHLIESTSGNLGIALAMIAKIKGLKLTCVVDPKISPTNLKIIKSYGANVEMVEEPDAHGGYLMTRIAKVQELLATIDDAYWINQYANELNWQSHYHGAGTEIVETIKQPIDYFVAPVGTTGSIMGMSRKIKEVHPNAQIVAVDAKGSVIFGDKPINRELPGIGASRVPEILNRSEINQVIHVDDYQSALGCRKLIDYEGIFAGGSTGSIIAAIEQLITSIEEGATIVTILPDRGDRYLDLVYSDTWLEKMKSRQGVKSE fold5_MD_idx005576 test +utp N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MQIGIIGLGRMGGNIAVRLSRHGHDVVLFDRDAATVSKVSERIEGGRGVAATSLPDLVAKLTAKRKIVWVMLPCGEITENAVQELYGLLGKDDIVIDGGNTYYKDDIRRAAQLADKGIHYVDVGTSGGVWGLERGYCMMYGGTKDSTDHIDPILDALAPGKGDVAPTPDRGKPGLDPRAEKGYLHCGPAGSGHFVKMVHNGIEYGMMQAFAEGFDIMKSKNSPKLPEDQRFDLNMADIAEVWRRGSVVSSWLLDLTAEALAKNASLSEFTGEVADSGEGRWTLEAAIEEAVPAPVITASLFTRFRSRTGNNYAEKVLSAMRFGFGGHVEKKD fold5_WT_idx005587 test +atp C/C(=C\COP(=O)(O)OP(=O)(O)O)CC[C@@]1(C)[C@@H]2CCCC(C)(C)C2=CC[C@@H]1C MNLVSEKEFLDLPLVSVAEIVRCRGPKVSVFPFDGTRRWFHLECNPQYDDYQQAALRQSIRILKMLFEHGIETVISPIFSDNLLDRGDRYIVQALEGMALLANDEEILSFYKEHEVHVLFYGDYKKRLPSTAQGAAVVKSFDDLTISTSSNTEHRLCFGVFGNDAAESVAQFSISWNETHGKPPTRREIIEGYYGEYVDKADMFIGFGRFSTFDFPLLSSGKTSLYFTVAPSYYMTETTLRRILYDHIYLRHFRPKPDYSAMSADQLNVLRNRYRAQPDRVFGVGCVHDGIWFAEG fold5_MD_idx005588 test +atp O=C(O)C(=O)Cc1ccccc1 MTKIAMYNVSPIEVPYIEDWAKKNDVEIKTTDQALTSATVDLAEGCSSVSLKPLGPVDEEVVYQKLSEYGVKCIGLRIVGFNTINFDWTKKYNLLVTNVPVYSPRAIAEMTVTQAMYLLRKIGEFRYRMDHDHDFTWPSNLISNEIYNLTVGLIGVGHIGSAVAEIFSAMGAKVIAYDVAYNPEFEPFLTYTDFDTVLKEADIVSLHTPLFPSTENMIGEKQLKEMKKSAYLINCARGELVDTGALIKALQDGEIAGAGLDTLAGESSYFGHTGLTDSEIPEDYKTLAKMPNVVITPHSAFYTETSIRNMVQICLTDQLTIAKGGRPRSIVNL fold5_WT_idx005588 test +glucose Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MAILTEDELRKAYLHTDLKTTKKLDIKKGTIITPSAKSFLSEKKIDLHYNDEIAETKVVVEPVKTETTRAKFQTIYGGALDEKPEHMTHLRGNLLVFKDHPQIAFRGKLNTLEAEILETQCSVAAEFKDLAEDLQEILTFVRNIVRAEVLNEQIESVNLLGMDEKELRERSHNPKKYYQMTHFMPDYTMGNAVIRLNKIRTMVRETELAAFLAFKEADYSIKRPDIIQALNRLSSLFWILMFRVRTNEYKK fold5_MD_idx005592 test +atp Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MAVCGLGSRLGLGSRLGLRGCFGAARLLYPRFQSRGPQGVEDGDRPQPSSKTPRIPKIYTKTGDKGFSSTFTGERRPKDDQVFEAVGTTDELSSAIRFALELVTEKGHTFAEELQKIQCTLQDVGSALATPCSSAREAHLKYTTFKAGPILELEQWIDKYTSQLPPLTAFILPSGGKISSALHFCRAVCRRAERRVVPLVQMGETDANVAKFLNRLSDYLFTLARYAAMKEGNQEKIYMKNDPSAESEGL fold5_MD_idx005603 test +atp C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 MDPKYQRVELNDGHFMPVLGFGTYAPPEVPRNRAVEVTKLAIEAGFRHIDSAYLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCTFFQPQMVQPALESSLKKLQLDYVDLYLLHFPMALKPGETPLPKDENGKVIFDTVDLSATWEVMEKCKDAGLAKSIGVSNFNCRQLEMILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSKDIVLVAHSALGTQRHKLWVDPNSPVLLEDPVLCALAKKHKQTPALIALRYQLQRGVVVLAKSYNEQRIRENIQVFEFQLTSEDMKVLDGLNRNYRYVVMDFLMDHPDYPFSDEY fold5_WT_idx005606 test +atp CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C MDLKHHYLELNDGHFIPILGFGTYAPEEVPKSMAREATKLAIEAGFRHIDSAYLYQNEKEIGLAIQSKIADGTVKREDIFYTSKLWCTFHLPEMVQPTLERCLKEVQLDYVDLYLIHFPIPLKPGEETIPRDEHGNLLYDTVDICDTWEAMEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYLNQSKMLNFCKSNNIALVAYFALGAQRDTWMDQSAPVLLEDPVLCALAKKYKRSPAQIALRYQLQRGVVVLAKSFNEKRIKENIQVFDFQLTSEDMKTIDGLNRNLRYNAGSYFDGHPNHPFSDEY fold5_WT_idx005611 test +atp Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MAVCGLGSRLGLGSRLGLRGCFGAARLLYPRFQSRGPQGVEDGDRPQPSSKTPRIPKIYTKTGDKGFSSTFTGERRPKDDQVFEAVGTTDELSSAIGFALELVTEKGHTFAEELQKIQYTLQDVGSALATPCSSAREAHLKYTTFKAGPILELEQWIDKYTSQLPPLTAFILPSGGKISSALHFCRAVCRRAERRVVPLVQMGETDANVAKFLNRLSDYLFTLARYAAMKEGNQEKIYMKNDPSAESEGL fold5_MD_idx005614 test +atp N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MDLKHHYLELNDGHFIPILGFGTYAPEEVPKSMAREATKLAIEAGFRHIDSAYLYQNEKEIGLAIQSKIADGTVKREDIFYTSKLWCTFHLPEMVQPTLERCLKEVQLDYVDLYLIHFPIPLKPGEETIPRDEHGNLLYDTVDICDTWEAMEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYLNQSKMLNFCKSNNIALVAYFALGAQRDTWMDQSAPVLLEDPVLCALAKKYKRSPAQIALRYQLQRGVVVLAKSFNEKRIKENIQVFDFQLTSEDMKTIDGLNRNLRYNAGSYFDGHPNHPFSDEY fold5_WT_idx005614 test +atp C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl MDFYYLPGSAPCRAVQMTAAAVGVELNLKLTNLMAGEHMKPEFLKLNPQHCIPTLVDEDGFVLWESRAIQIYLVEKYGAHDADLAERLYPSDPRRRAVVHQRLFFDVAVLYQRFAEYYYPQIFGQKVPVGDPGRLRSMEQALEFLNTFLEGEQYVAGGDDPTIADLSILATIATYEVAGYDLRRYENVQRWYERTSAIVPGADKNVEGAKVLGRYFTQK fold5_MD_idx005615 test +atp N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKKIGIIGAGGIARAHATALSTIKNAELVGVYDINQQNAESFVKTFGGKSFENVDELIDASEGLIVASPNFCHKEHALQALGKHKHVLCEKPMAISLEEASIMKDTAERLSVRASMGFNYRYLSYVNILKSLIINNELGNILSIKVHFKKNSALRRKKFTWRDDANSKKTSGSLGDLGIHLIDMVWYLFESDFITESVRAKMNTNVKTKEDKQVLVDDYAEIYGQLKNKVFVNIITSKCSVPEDCGFSIEVVGHKKEFKYHTGNPHVYKLIDGLNVVDCPVPQSLLNDPPNEFYGWADSFRSELINWIASTQNDWVEIPSFSDGFRSQEVLEMFFEKDSNSQPMSVSAVN fold5_WT_idx005626 test +deoxyguanosine O=[N+]([O-])c1ccc(Cl)c2nonc12 MAADKGVKVFGMWASPMAIRVEWALRLKGVDYEYVDEDLANKSEALLRHNPVTKKVPVLVHDGKPLAESTVIVEYIDEAWKHGYPIMPSDPFDRAQARFWARFAEEKCNAAAYPIFMTTGEEQRKLVHEAQQCLKTLETALEGKKFFGGDAFGYLDIVTGWFAYWLPVIEEACGVEVVTDEALPLMKAWFDRVLAVDAVKAVLPPRDKLVALNKARREQILSA fold5_MD_idx005630 test +phosphoenolpyruvate N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MAADKGVKVFGMWASPMAIRVEWALRLKGVDYEYVDEDLANKSEALLRHNPVTKKVPVLVHDGKPLAESTVIVEYIDEAWKHGYPIMPSDPFDRAQARFWARFAEEKCNAALYPIFMTTGEEQRKLVHEAQQCLKTLETALEGKKFFGGDAFGYLDIVTGAFAYWLPVIEEACGVEVVTDEALPLMKAWFDRVLAVDAVKAVLPPRDKLVALNKARREQILSA fold5_MD_idx005637 test +atp O=C(O)CC(=O)C(=O)O MARIPYKVAVIGTGRVGATFAYTMAVVPGIARMTLVDVVPGLAKGVMEDIKHAAAVFRRSITVEAFEDVSKVENADAIVITAGKPRKADMSRRDLANVNAQIIRDIGDKLRDRNPGALYVVVTNPVDVMTMVLDDVIGSKGTVIGTGTSLDTFRFRAAVSELLNVPIVAVDGYVVGEHGEEAFVAWSTVTIKGIHIDQYIKERNINISREQIEKYVKDVAASIIASQGATIWGPAATFQEIVVSHLANESKIIPISL \ No newline at end of file diff --git a/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold5_test/evaluation/comparison_truth.csv b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold5_test/evaluation/comparison_truth.csv new file mode 100644 index 00000000..e69de29b diff --git a/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold5_test/evaluation/summary_metrics.csv b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/sets/fold5_test/evaluation/summary_metrics.csv new file mode 100644 index 00000000..e69de29b diff --git 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a/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/suite_results/fold5_seqid_summary.csv b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/suite_results/fold5_seqid_summary.csv new file mode 100644 index 00000000..c5c45546 --- /dev/null +++ b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/suite_results/fold5_seqid_summary.csv @@ -0,0 +1,19 @@ +model_name,parameter,matched_rows,truth_rows,comparison_rows,prediction_rows,raw_evaluable_rows,coverage_vs_truth,comparison_fraction,unmatched_truth_rows,extra_prediction_rows,accuracy,precision,recall,f1,mcc,auc_pr,e_accuracy,n_samples,set_name,comparison_group,fold,seqid_threshold +CatPred,kcat,60,61,60,61,61,1.0,0.9836065573770492,0,0,0.5333333333333333,0.6188596491228071,0.5333333333333333,0.5366378066378066,0.45070233944832655,,0.8,60,fold5_seqid_leq_40,fold5_seqid,5,40 +DLKcat,kcat,60,61,60,61,60,0.9836065573770492,0.9836065573770492,1,1,0.3333333333333333,0.3952777777777778,0.3333333333333333,0.318260024730613,0.22023716276504882,,0.7333333333333333,60,fold5_seqid_leq_40,fold5_seqid,5,40 +RealKcat,kcat,60,61,60,61,61,1.0,0.9836065573770492,0,0,0.5,0.5674023199023198,0.5,0.5145641711229947,0.4155292876917731,0.17571302932994323,0.65,60,fold5_seqid_leq_40,fold5_seqid,5,40 +CatPred,kcat,189,192,189,192,192,1.0,0.984375,0,0,0.5555555555555556,0.5859632431061003,0.5555555555555556,0.5499077817117206,0.4586563015493556,,0.8677248677248677,189,fold5_seqid_leq_60,fold5_seqid,5,60 +DLKcat,kcat,189,192,189,192,189,0.984375,0.984375,3,3,0.38095238095238093,0.4429712463833784,0.38095238095238093,0.3678866543553012,0.23441505457332348,,0.7619047619047619,189,fold5_seqid_leq_60,fold5_seqid,5,60 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+RealKcat,kcat,2330,2353,2330,2353,2353,1.0,0.9902252443688908,0,0,0.6360515021459228,0.6383709429923623,0.6360515021459228,0.6370004606226137,0.5480674382448568,0.1949750655874497,0.8948497854077253,2330,fold5_seqid_leq_100,fold5_seqid,5,100 diff --git a/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/suite_results/fold5_test_summary.csv b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/suite_results/fold5_test_summary.csv new file mode 100644 index 00000000..c9d3736b --- /dev/null +++ b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/suite_results/fold5_test_summary.csv @@ -0,0 +1,4 @@ +model_name,parameter,matched_rows,truth_rows,comparison_rows,prediction_rows,raw_evaluable_rows,coverage_vs_truth,comparison_fraction,unmatched_truth_rows,extra_prediction_rows,accuracy,precision,recall,f1,mcc,auc_pr,e_accuracy,n_samples,set_name,comparison_group,fold,seqid_threshold +RealKcat,kcat,2330,2353,2330,2353,2353,1.0,0.9902252443688908,0,0,0.6360515021459228,0.6383709429923623,0.6360515021459228,0.6370004606226137,0.5480674382448568,0.1949750655874497,0.8948497854077253,2330,fold5_test,fold_test,5,100 +CatPred,kcat,2330,2353,2330,2350,2350,0.9987250318742031,0.9902252443688908,3,0,0.46051502145922746,0.4690148946051289,0.46051502145922746,0.45423473041621404,0.3204400600443489,,0.8231759656652361,2330,fold5_test,fold_test,5,100 +DLKcat,kcat,2330,2353,2330,2353,2333,0.9915002124946877,0.9902252443688908,20,20,0.41416309012875535,0.4286422438380405,0.41416309012875535,0.4014857778493816,0.248351680946145,,0.7965665236051502,2330,fold5_test,fold_test,5,100 diff --git a/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/suite_results/fold_test_mean_std.csv b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/suite_results/fold_test_mean_std.csv new file mode 100644 index 00000000..c31b5f3b --- /dev/null +++ b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/suite_results/fold_test_mean_std.csv @@ -0,0 +1,22 @@ +group_name,model_name,metric,mean,std,min,max,n_sets +fold_test,CatPred,accuracy,0.4748488738959679,0.012863108413680132,0.46051502145922746,0.49098712446351933,5 +fold_test,CatPred,e_accuracy,0.8353738145368885,0.0075994140742399645,0.8231759656652361,0.8424892703862661,5 +fold_test,CatPred,precision,0.4813966775572064,0.009694053501887555,0.4690148946051289,0.49205941880743875,5 +fold_test,CatPred,recall,0.4748488738959679,0.012863108413680132,0.46051502145922746,0.49098712446351933,5 +fold_test,CatPred,f1,0.46760924671028,0.011596877095583677,0.45423473041621404,0.4820257676250038,5 +fold_test,CatPred,mcc,0.33901529169637734,0.015563089602413765,0.3204400600443489,0.3583155990167762,5 +fold_test,CatPred,auc_pr,,,,,5 +fold_test,DLKcat,accuracy,0.40569729227559465,0.006050064249726005,0.3998287671232877,0.41416309012875535,5 +fold_test,DLKcat,e_accuracy,0.7974148917906825,0.007931035424238491,0.7850107066381157,0.8060085836909872,5 +fold_test,DLKcat,precision,0.42074799915077155,0.00589007670284108,0.4149257446637209,0.4286422438380405,5 +fold_test,DLKcat,recall,0.40569729227559465,0.006050064249726005,0.3998287671232877,0.41416309012875535,5 +fold_test,DLKcat,f1,0.39343468249087954,0.00514268771799974,0.3877121695696991,0.4014857778493816,5 +fold_test,DLKcat,mcc,0.23751038292211302,0.007823097796987862,0.22917872744063741,0.248351680946145,5 +fold_test,DLKcat,auc_pr,,,,,5 +fold_test,RealKcat,accuracy,0.6383542156648082,0.005277012478637886,0.6317596566523606,0.644263698630137,5 +fold_test,RealKcat,e_accuracy,0.8984512560139291,0.004892497511756597,0.8948497854077253,0.9064377682403434,5 +fold_test,RealKcat,precision,0.6414527110344468,0.004608930369256175,0.6354032048828796,0.6461505866664479,5 +fold_test,RealKcat,recall,0.6383542156648082,0.005277012478637886,0.6317596566523606,0.644263698630137,5 +fold_test,RealKcat,f1,0.6389366757663978,0.004798349768412088,0.6325614887941196,0.6437808858127734,5 +fold_test,RealKcat,mcc,0.5504144642578204,0.007218283322573352,0.5411440662020626,0.558238413866055,5 +fold_test,RealKcat,auc_pr,0.19500713761865118,0.002169394406489498,0.1919616257638784,0.19785889972516402,5 diff --git a/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/suite_results/fold_test_summary.csv b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/suite_results/fold_test_summary.csv new file mode 100644 index 00000000..a28f0192 --- /dev/null +++ b/models/CatRange/benchmarks/retrained_comparators/runs/manuscript_kcat_suite/suite_results/fold_test_summary.csv @@ -0,0 +1,16 @@ +model_name,parameter,matched_rows,truth_rows,comparison_rows,prediction_rows,raw_evaluable_rows,coverage_vs_truth,comparison_fraction,unmatched_truth_rows,extra_prediction_rows,accuracy,precision,recall,f1,mcc,auc_pr,e_accuracy,n_samples,set_name,comparison_group,fold,seqid_threshold +RealKcat,kcat,2338,2354,2338,2354,2354,1.0,0.9932030586236194,0,0,0.6364414029084687,0.6418015785783946,0.6364414029084687,0.6376513628436783,0.5473839185872826,0.1919616257638784,0.8960650128314799,2338,fold1_test,fold_test,1,100 +CatPred,kcat,2338,2354,2338,2349,2349,0.9978759558198811,0.9932030586236194,5,0,0.4704875962360992,0.4799926428512716,0.4704875962360992,0.4631355108779709,0.3346527370515603,,0.8331907613344739,2338,fold1_test,fold_test,1,100 +DLKcat,kcat,2338,2354,2338,2354,2343,0.9953271028037384,0.9932030586236194,11,11,0.4007698887938409,0.42385930980692577,0.4007698887938409,0.39059390485258555,0.23107954663930028,,0.7972626176218991,2338,fold1_test,fold_test,1,100 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+CatPred,kcat,2336,2354,2336,2351,2351,0.9987255734919286,0.9923534409515717,3,0,0.4854452054794521,0.49010132350801544,0.4854452054794521,0.47724135417204927,0.3514559525885091,,0.8394691780821918,2336,fold3_test,fold_test,3,100 +DLKcat,kcat,2336,2354,2336,2354,2339,0.9936278674596432,0.9923534409515717,15,15,0.3998287671232877,0.4149257446637209,0.3998287671232877,0.3877121695696991,0.22917872744063741,,0.8022260273972602,2336,fold3_test,fold_test,3,100 +RealKcat,kcat,2335,2353,2335,2353,2353,1.0,0.9923501912452188,0,0,0.643254817987152,0.6455372420521495,0.643254817987152,0.6436891807588034,0.5572384843888448,0.19595397669494916,0.8950749464668094,2335,fold4_test,fold_test,4,100 +CatPred,kcat,2335,2353,2335,2348,2348,0.9978750531236719,0.9923501912452188,5,0,0.4668094218415418,0.4758151080141778,0.4668094218415418,0.46140887046016177,0.3302121097806922,,0.8385438972162741,2335,fold4_test,fold_test,4,100 +DLKcat,kcat,2335,2353,2335,2353,2340,0.994475138121547,0.9923501912452188,13,13,0.4042826552462527,0.41503860034563,0.4042826552462527,0.393791942590619,0.23737220929664038,,0.7850107066381157,2335,fold4_test,fold_test,4,100 +RealKcat,kcat,2330,2353,2330,2353,2353,1.0,0.9902252443688908,0,0,0.6360515021459228,0.6383709429923623,0.6360515021459228,0.6370004606226137,0.5480674382448568,0.1949750655874497,0.8948497854077253,2330,fold5_test,fold_test,5,100 +CatPred,kcat,2330,2353,2330,2350,2350,0.9987250318742031,0.9902252443688908,3,0,0.46051502145922746,0.4690148946051289,0.46051502145922746,0.45423473041621404,0.3204400600443489,,0.8231759656652361,2330,fold5_test,fold_test,5,100 +DLKcat,kcat,2330,2353,2330,2353,2333,0.9915002124946877,0.9902252443688908,20,20,0.41416309012875535,0.4286422438380405,0.41416309012875535,0.4014857778493816,0.248351680946145,,0.7965665236051502,2330,fold5_test,fold_test,5,100 diff --git a/models/CatRange/benchmarks/retrained_comparators/runs/realkcat_kcat_esmc_fold5/catpred_input.csv b/models/CatRange/benchmarks/retrained_comparators/runs/realkcat_kcat_esmc_fold5/catpred_input.csv new file mode 100644 index 00000000..765c519b --- /dev/null +++ b/models/CatRange/benchmarks/retrained_comparators/runs/realkcat_kcat_esmc_fold5/catpred_input.csv @@ -0,0 +1,3657 @@ +pair_id,split,SMILES,sequence,pdbpath,substrate_name +train_WT_idx000000,train,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MANEVIKCKAAVAWEAGKPLSIEEIEVAPPKAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKTILHYMGTSTFSEYTVVADISVAKIDPLAPLDKVCLLGCGISTGYGAAVNTAKLEPGSVCAVFGLGGVGLAVIMGCKVAGASRIIGVDINKDKFARAKEFGATECINPQDFSKPIQEVLIEMTDGGVDYSFECIGNVKVMRAALEACHKGWGVSVVVGVAASGEEIATRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTHNLSFDEINKAFELMHSGKSIRTVVKI,train_WT_idx000000,nad+ 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+train_WT_idx000564,train,C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,MDSKHQCVKLNDGHFMPVLGFGTYAPPEVPRSKALEVTKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSTFHRPELVRPALENSLKKAQLDYVDLYLIHSPMSLKPGEELSPTDENGKVIFDIVDLCTTWEAMEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNRSKLLDFCKSKDIVLVAYSALGSQRDKRWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTAEDMKAIDGLDRNLHYFNSDSFASHPNYPYSDEY,train_WT_idx000564,acetone +train_WT_idx000565,train,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,METYAVFGNPIAHSKSPFIHQQFAQQLNIEHPYGRVLAPINDFINTLNAFFSAGGKGANVTVPFKEEAFARADELTERAALAGAVNTLMRLEDGRLLGDNTDGVGLLSDLERLSFIRPGLRILLIGAGGASRGVLLPLLSLDCAVTITNRTVSRAEELAKLFAHTGSIQALSMDELEGHEFDLIINATSSGISGDIPAIPSSLIHPGIYCYDMFYQKGKTPFLAWCEQRGSKRNADGLGMLVAQAAHAFLLWHGVLPDVEPVIKQLQEELSA,train_WT_idx000565,nadh +train_WT_idx000566,train,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MAASSTNARLTNPPRLLSKPRLSPTSVANLRFPAADFSTRFFADSSSPRLRSVPFPVVFSDQRRRRSMEPSNVYVASNSTEMEIGSHDIVKNPSLICAPVMADSIDKMVIETSKAHELGADLVEIRLDWLKDFNPLEDLKTIIKKSPLPTLFTYRPKWEGGQYEGDENERRDVLRLAMELGADYIDVELQVASEFIKSIDGKKPGKFKVIVSSHNYQNTPSVEDLDGLVARIQQTGADIVKIATTAVDIADVARMFHITSKAQVPTIGLVMGERGLMSRILCSKFGGYLTFGTLDSSKVSAPGQPTIKDLLDLYNFRRIGPDTKVYGIIGKPVSHSKSPIVHNQAFKSVDFNGVYVHLLVDNLVSFLQAYSSSDFAGFSCTIPHKEAALQCCDEVDPLAKSIGAVNTILRRKSDGKLLGYNTDCIGSISAIEDGLRSSGDPSSVPSSSSPLASKTVVVIGAGGAGKALAYGAKEKGAKVVIANRTYERALELAEAIGGKALSLTDLDNYHPEDGMVLANTTSMGMQPNVEETPISKDALKHYALVFDAVYTPRITRLLREAEESGAITVSGSEMFVRQAYEQFEIFTGLPAPKELYWQIMSKY,train_WT_idx000566,nadh +train_WT_idx000567,train,O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1,MAASSTNARLTNPPRLLSKPRLSPTSVANLRFPAADFSTRFFADSSSPRLRSVPFPVVFSDQRRRRSMEPSNVYVASNSTEMEIGSHDIVKNPSLICAPVMADSIDKMVIETSKAHELGADLVEIRLDWLKDFNPLEDLKTIIKKSPLPTLFTYRPKWEGGQYEGDENERRDVLRLAMELGADYIDVELQVASEFIKSIDGKKPGKFKVIVSSHNYQNTPSVEDLDGLVARIQQTGADIVKIATTAVDIADVARMFHITSKAQVPTIGLVMGERGLMSRILCSKFGGYLTFGTLDSSKVSAPGQPTIKDLLDLYNFRRIGPDTKVYGIIGKPVSHSKSPIVHNQAFKSVDFNGVYVHLLVDNLVSFLQAYSSSDFAGFSCTIPHKEAALQCCDEVDPLAKSIGAVNTILRRKSDGKLLGYNTDCIGSISAIEDGLRSSGDPSSVPSSSSPLASKTVVVIGAGGAGKALAYGAKEKGAKVVIANRTYERALELAEAIGGKALSLTDLDNYHPEDGMVLANTTSMGMQPNVEETPISKDALKHYALVFDAVYTPRITRLLREAEESGAITVSGSEMFVRQAYEQFEIFTGLPAPKELYWQIMSKY,train_WT_idx000567,nad+ +train_WT_idx000568,train,O=C(CO)COP(=O)(O)O,MYTSFHRIDLPRTIVVGGGVLDKAGGYVSGVAQRGSYVLVVSGPTVSSKYFERLRASLEAEGLTVGLKIIRDATVETAEEVAREALESRIEVVAGLGGGKSIDVAKYASKRAGSVFVSIPTVASHDGITSPFSSLKGFDKPISRPAKAPEAIIIDVDVIAEAPRRYNIAGFGDLIGKYTAVLDWRLAHKLRLEYYGEYAASLALLSAKHVSQYAEEIALGTREGYRVLLEALVSSGVSMCIAGSTRPASGSEHLFAHALHIVARNKPLHGEAVGVGTIMMAYLHGKNWRRIRGLLKTVGAPTNAKELGVEDDEVVEALTIAARIRPERYTILGEKGLTREAAEALARKTGVI,train_WT_idx000568,nadph +train_WT_idx000570,train,O=C(CO)COP(=O)(O)O,MNRIAADVQRAFENAGEKTLPIKVEEIVLGKQAADSLLDYVKRKNNQHIVLVCDANTHRIAGIDLENRLNQEGFQAECLIIPENEAGDVTADERSLIHVLIHTKQPTDVMIAVGSGTIHDIVRFAAFQRDLPFISYPTAPSVDGFTSAGAPIILYGTKTTIQTKAPSALFADLDLLKAAPQSMVAAGFGDMLGKITSLADWEISRHLAGEPYSPAGAKIVQEALAACIEHTEDIAMKTETGIRVLMESLLVSGLVMLALDHSRPASGGEHHISHWIEMELMEKKRPQILHGAKVGCAAVLLTDTYRKLAQDDGLNEFSPSRREAIQSAYQTLPRGEVLADWLRSAGGPAYFDEIGVGQDSVKNAFRHAHTLRDRCTGLRIINENKTLINHGLYE,train_WT_idx000570,nadph +train_WT_idx000571,train,O=P(O)(O)OC[C@@H](O)CO,MNRIAADVQRAFENAGEKTLPIKVEEIVLGKQAADSLLDYVKRKNNQHIVLVCDANTHRIAGIDLENRLNQEGFQAECLIIPENEAGDVTADERSLIHVLIHTKQPTDVMIAVGSGTIHDIVRFAAFQRDLPFISYPTAPSVDGFTSAGAPIILYGTKTTIQTKAPSALFADLDLLKAAPQSMVAAGFGDMLGKITSLADWEISRHLAGEPYSPAGAKIVQEALAACIEHTEDIAMKTETGIRVLMESLLVSGLVMLALDHSRPASGGEHHISHWIEMELMEKKRPQILHGAKVGCAAVLLTDTYRKLAQDDGLNEFSPSRREAIQSAYQTLPRGEVLADWLRSAGGPAYFDEIGVGQDSVKNAFRHAHTLRDRCTGLRIINENKTLINHGLYE,train_WT_idx000571,nadph +train_WT_idx000572,train,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MYTSFHRIDLPRTIVVGGGVLDKAGGYVSGVAQRGSYVLVVSGPTVSSKYFERLRASLEAEGLTVGLKIIRDATVETAEEVAREALESRIEVVAGLGGGKSIDVAKYASKRAGSVFVSIPTVASHDGITSPFSSLKGFDKPISRPAKAPEAIIIDVDVIAEAPRRYNIAGFGDLIGKYTAVLDWRLAHKLRLEYYGEYAASLALLSAKHVSQYAEEIALGTREGYRVLLEALVSSGVSMCIAGSTRPASGSEHLFAHALHIVARNKPLHGEAVGVGTIMMAYLHGKNWRRIRGLLKTVGAPTNAKELGVEDDEVVEALTIAARIRPERYTILGEKGLTREAAEALARKTGVI,train_WT_idx000572,xylitol +train_WT_idx000573,train,O=P(O)(O)OC[C@@H](O)CO,MYTSFHRIDLPRTIVVGGGVLDKAGGYVSGVAQRGSYVLVVSGPTVSSKYFERLRASLEAEGLTVGLKIIRDATVETAEEVAREALESRIEVVAGLGGGKSIDVAKYASKRAGSVFVSIPTVASHDGITSPFSSLKGFDKPISRPAKAPEAIIIDVDVIAEAPRRYNIAGFGDLIGKYTAVLDWRLAHKLRLEYYGEYAASLALLSAKHVSQYAEEIALGTREGYRVLLEALVSSGVSMCIAGSTRPASGSEHLFAHALHIVARNKPLHGEAVGVGTIMMAYLHGKNWRRIRGLLKTVGAPTNAKELGVEDDEVVEALTIAARIRPERYTILGEKGLTREAAEALARKTGVI,train_WT_idx000573,xylitol +train_WT_idx000574,train,CC(=O)[C@@H](O)[C@H](O)COP(=O)(O)O,MKQLTILGSTGSIGCSTLDVVRHNPEHFRVVALVAGKNVTRMVEQCLEFSPRYAVMDDEASAKLLKTMLQQQGSRTEVLSGQQAACDMAALEDVDQVMAAIVGAAGLLPTLAAIRAGKTILLANKESLVTCGRLFMDAVKQSKAQLLPVDSEHNAIFQSLPQPIQHNLGYADLEQNGVVSILLTGSGGPFRETPLRDLATMTPDQACRHPNWSMGRKISVDSATMMNKGLEYIEARWLFNASASQMEVLIHPQSVIHSMVRYQDGSVLAQLGEPDMRTPIAHTMAWPNRVNSGVKPLDFCKLSALTFAAPDYDRYPCLKLAMEAFEQGQAATTALNAANEITVAAFLAQQIRFTDIAALNLSVLEKMDMREPQCVDDVLSVDANAREVARKEVMRLAS,train_WT_idx000574,xylitol +train_WT_idx000575,train,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MKQLTILGSTGSIGCSTLDVVRHNPEHFRVVALVAGKNVTRMVEQCLEFSPRYAVMDDEASAKLLKTMLQQQGSRTEVLSGQQAACDMAALEDVDQVMAAIVGAAGLLPTLAAIRAGKTILLANKESLVTCGRLFMDAVKQSKAQLLPVDSEHNAIFQSLPQPIQHNLGYADLEQNGVVSILLTGSGGPFRETPLRDLATMTPDQACRHPNWSMGRKISVDSATMMNKGLEYIEARWLFNASASQMEVLIHPQSVIHSMVRYQDGSVLAQLGEPDMRTPIAHTMAWPNRVNSGVKPLDFCKLSALTFAAPDYDRYPCLKLAMEAFEQGQAATTALNAANEITVAAFLAQQIRFTDIAALNLSVLEKMDMREPQCVDDVLSVDANAREVARKEVMRLAS,train_WT_idx000575,xylitol +train_WT_idx000578,train,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,VLVGSGMIGGVMATLIVQKNLGDVVMFDIVKNMPLGKALDTSHTNVMAYSNCQVTGSNTYEDLKGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNYCPNAFIIVVTNPADVMVQLLHQHSGVSKNKIVGLGGVLDTSRLKYYISQKLNVCPRDVNAHIVGAHGNKMVVLKRYITVGGIPLQEFINNKKITDAELDAIFDRTVNTALEIVNYHASPYVAPAAAIIEMAESYLKDLKKVLICSTLLEGQYGHTGVFGGTPLVLGCNGVEQVFELQLNAEEKKMFDDAI,train_WT_idx000578,nadp+ +train_WT_idx000579,train,CC(=O)C(=O)[O-],VLVGSGMIGGVMATLIVQKNLGDVVMFDIVKNMPYGKALDTSHMNVMAYSNCKVTGSNSYEDLKGADVVIVTAGFTKVPGKSDKEWNRDDLLPLNNKIMIEIGGHVKNYCPNAFIIVVTNPVDVMVQLLHKHSGVPKNKIVGLGGVLDTSRLKYYISQKLNVCPRDVNALIVAAHGNKMVPLKRYITVGGIPLQEFINNKKITDAELDAIFDRTVNTALEIVNLHASPYVAPAAAIIEMAESYIKDLKKVLICSTLLEGQYGHSDIFGGTPLVLGANGVEQVIELQLNSEEKKKFDEAI,train_WT_idx000579,nadp+ +train_WT_idx000580,train,CC(=O)Oc1c(-c2c(C)cc3c(C(C)C)c(O)c(O)c(C#N)c3c2OC(C)=O)c(C)cc2c(C(C)C)c(O)c(O)c(C#N)c12,VLVGSGMIGGVMATLIVQKNLGDVVMFDVVKNMPQGKALDTSHSNVMAYSNCKVTGSNSYDDLKGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNLCPNAFIIVVTNPVDVMVQLLFEHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNALIVGAHGNKMVLLKRYITVGGIPLQEFINNKKITDEEVEGIFDRTVNTALEIVNLLASPYVAPAAAIIEMAESYLKDIKKVLVCSTLLEGQYGHSNIFGGTPLVIGGTGVEQVIELQLNAEEKTKFDEAV,train_WT_idx000580,dimethylglyoxal +train_WT_idx000582,train,C[C@H](O)C(=O)[O-],MAPKAKIVLVGSGMIGGVMATLIVQKNLGDVVLFDIVKNMPHGKALDTSHTNVMAYSNCKVSGSNTYDDLAGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKKNCPNAFIIVVTNPVDVMVQLLHQHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNAHIVGAHGNKMVLLKRYITVGGIPLQEFINNKLISDAELEAIFDRTVNTALEIVNLHASPYVAPAAAIIEMAESYLKDLKKVLICSTLLEGQYGHSDIFGGTPVVLGANGVEQVIELQLNSEEKAKFDEAIAETKRMKALA,train_WT_idx000582,"1,4-dibromo-2,3-butanedione" +train_WT_idx000583,train,C[C@H](O)C(=O)[O-],LLVYDNLLLNDKNEMNKDSSYDKKTNALDNYKNDSTIDMEKK,train_WT_idx000583,"2,3-pentanedione" +train_WT_idx000584,train,C[C@H](O)C(=O)[O-],VLVGSGMIGGVMATLIVQKNLGDVVMFDIVKNMPLGKALDTSHTNVMAYSNCQVTGSNTYEDLKGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNYCPNAFIIVVTNPADVMVQLLHQHSGVSKNKIVGLGGVLDTSRLKYYISQKLNVCPRDVNAHIVGAHGNKMVVLKRYITVGGIPLQEFINNKKITDAELDAIFDRTVNTALEIVNYHASPYVAPAAAIIEMAESYLKDLKKVLICSTLLEGQYGHTGVFGGTPLVLGCNGVEQVFELQLNAEEKKMFDDAI,train_WT_idx000584,"2,3-pentanedione" +train_WT_idx000585,train,C[C@H](O)C(=O)[O-],VLVGSGMIGGVMATLIVQKNLGDVVMFDVVKNMPQGKALDTSHSNVMAYSNCKVTGSNSYDDLKGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNLCPNAFIIVVTNPVDVMVQLLFEHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNALIVGAHGNKMVLLKRYITVGGIPLQEFINNKKITDEEVEGIFDRTVNTALEIVNLLASPYVAPAAAIIEMAESYLKDIKKVLVCSTLLEGQYGHSNIFGGTPLVIGGTGVEQVIELQLNAEEKTKFDEAV,train_WT_idx000585,"2,3-pentanedione" +train_WT_idx000586,train,C[C@H](O)C(=O)[O-],MTPKPKIVLVGSGMIGGVMATLIVQKNLGDVVMFDVVKNMPQGKALDTSHSNVMAYSNCKVTGSNSYDDLKGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNLCPNAFIIVVTNPVDVMVQLLFEHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNALIVGAHGNKMVLLKRYITVGGIPLQEFINNKKITDEEVEGIFDRTVNTALEIVNLLASPYVAPAAAIIEMAESYLKDIKKVLVCSTLLEGQYGHSNIFGGTPLVIGGTGVEQVIELQLNAEEKTKFDEAVAETKRMKALI,train_WT_idx000586,"2,3-hexanedione" +train_WT_idx000587,train,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MAPKAKIVLVGSGMIGGVMATLIVQKNLGDVVLFDIVKNMPHGKALDTSHTNVMAYSNCKVSGSNTYDDLAGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKKNCPNAFIIVVTNPVDVMVQLLHQHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNAHIVGAHGNKMVLLKRYITVGGIPLQEFINNKLISDAELEAIFDRTVNTALEIVNLHASPYVAPAAAIIEMAESYLKDLKKVLICSTLLEGQYGHSDIFGGTPVVLGANGVEQVIELQLNSEEKAKFDEAIAETKRMKALA,train_WT_idx000587,"2,3-hexanedione" +train_WT_idx000588,train,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,VLVGSGMIGGVMATLIVQKNLGDVVMFDIVKNMPYGKALDTSHMNVMAYSNCKVTGSNSYEDLKGADVVIVTAGFTKVPGKSDKEWNRDDLLPLNNKIMIEIGGHVKNYCPNAFIIVVTNPVDVMVQLLHKHSGVPKNKIVGLGGVLDTSRLKYYISQKLNVCPRDVNALIVAAHGNKMVPLKRYITVGGIPLQEFINNKKITDAELDAIFDRTVNTALEIVNLHASPYVAPAAAIIEMAESYIKDLKKVLICSTLLEGQYGHSDIFGGTPLVLGANGVEQVIELQLNSEEKKKFDEAI,train_WT_idx000588,"2,3-hexanedione" +train_WT_idx000590,train,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MTPKPKIVLVGSGMIGGVMATLIVQKNLGDVVMFDVVKNMPQGKALDTSHSNVMAYSNCKVTGSNSYDDLKGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNLCPNAFIIVVTNPVDVMVQLLFEHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNALIVGAHGNKMVLLKRYITVGGIPLQEFINNKKITDEEVEGIFDRTVNTALEIVNLLASPYVAPAAAIIEMAESYLKDIKKVLVCSTLLEGQYGHSNIFGGTPLVIGGTGVEQVIELQLNAEEKTKFDEAVAETKRMKALI,train_WT_idx000590,"3,4-hexanedione" +train_WT_idx000591,train,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,LLVYDNLLLNDKNEMNKDSSYDKKTNALDNYKNDSTIDMEKK,train_WT_idx000591,"3,4-hexanedione" +train_WT_idx000593,train,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,VLVGSGMIGGVMATLIVQKNLGDVVMFDIVKNMPYGKALDTSHMNVMAYSNCKVTGSNSYEDLKGADVVIVTAGFTKVPGKSDKEWNRDDLLPLNNKIMIEIGGHVKNYCPNAFIIVVTNPVDVMVQLLHKHSGVPKNKIVGLGGVLDTSRLKYYISQKLNVCPRDVNALIVAAHGNKMVPLKRYITVGGIPLQEFINNKKITDAELDAIFDRTVNTALEIVNLHASPYVAPAAAIIEMAESYIKDLKKVLICSTLLEGQYGHSDIFGGTPLVLGANGVEQVIELQLNSEEKKKFDEAI,train_WT_idx000593,"2,3-heptanedione" +train_WT_idx000594,train,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,VLVGSGMIGGVMATLIVQKNLGDVVMFDVVKNMPQGKALDTSHSNVMAYSNCKVTGSNSYDDLKGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNLCPNAFIIVVTNPVDVMVQLLFEHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNALIVGAHGNKMVLLKRYITVGGIPLQEFINNKKITDEEVEGIFDRTVNTALEIVNLLASPYVAPAAAIIEMAESYLKDIKKVLVCSTLLEGQYGHSNIFGGTPLVIGGTGVEQVIELQLNAEEKTKFDEAV,train_WT_idx000594,isatin +train_WT_idx000595,train,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MTPKPKIVLVGSGMIGGVMATLIVQKNLGDVVMFDVVKNMPQGKALDTSHSNVMAYSNCKVTGSNSYDDLKGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNLCPNAFIIVVTNPVDVMVQLLFEHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNALIVGAHGNKMVLLKRYITVGGIPLQEFINNKKITDEEVEGIFDRTVNTALEIVNLLASPYVAPAAAIIEMAESYLKDIKKVLVCSTLLEGQYGHSNIFGGTPLVIGGTGVEQVIELQLNAEEKTKFDEAVAETKRMKALI,train_WT_idx000595,"1-phenyl-1,2-propanedione" 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+train_WT_idx001083,train,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MTSSFSRRQFLLGGLVLAGTGAVAACTSDPGPAASAPGPSLRPTPTPTALGEPTVRRTLTARPLSLDIGGIEAKTWGYVSDTGDAAIEATAGDVLQVDITNELPESTSIHWHGIALHNAADGVPGMTQDPIEPGESFSYVFEVPHGGTYFYHSHTGLQLDRGLHAPLIIRDPQDAEDQDVEWTIVLDDWVDGIQGTPDDELDKLTGMGSGDHNGRMGMGGHGQMMHGTPDRVLGGDVGDVMYPHYLINGRIPRAHRTFEARPGDKARLRFINSGGDTIFKVALGGHRMTVTHTDGFPVQPWETESIYLSMGERVDVEVILGDGIFPLTALAVGKDDRAFAVIRTAGGQAPRPDVDFPELSSTGLLLSSLKPADRALLPEGTPDREVSIDLGGQMMPYEWSILTDGQSSSATVQEGQRLRMVMRNRTMMPHPMHIHGHTWALPGSGGLRKDTVLLRHGETMIADLIADNPGEWAFHCHNAYHMETGMVSSLRYE,train_WT_idx001083,5-hydroxyconiferaldehyde +train_WT_idx001084,train,[Cu+2],MNRRDFLVTTSAATLFPRIALASAPVELVAQPVNAQILPEGEPATPMLGFNGGTPGPVLRARQGEVFDIRFQNQIGEGSAVHWHGLRIDNAMDGVPGMTQDVVEAGGEFEYSFRAPDAGTFWYHSHNRSWEQVAKGLYGPLIVEEPTPPDVDHDLIIMIDDWRITENGVLADGFENMRDQAHQGRLGNFARALVEPVTPVRRGDRVRLRLINVATDRIFPVELEGVEGKVVALDGMPIVDPQEFSGLILAPAQRADIIADVITDAPIGFVFPTRDGPYLLGEIPVKGANTTRQPSEIPALPPNEVTSPDMGSAVSLTLTMEGGAMSRRMMQGMMGGDIWAFNGQSGLTDTPLHSFERGQTARIRLVNDTRFPHGIHLHGHHFFEVGADGNLGALRDTTLVDAGETRDIVCVFDNPGNWLLHCHMLGHQAAGMKTWVEVA,train_WT_idx001084,4-hydroxycinnamyl aldehyde +train_WT_idx001085,train,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MNTDRRTLLKLTAGLLLSPLARGQASFPEPPVLKSREGLLEVRLKAAPTPVTVAGREARLWTYGGSFPGPTLRVRPGDTVRLELENLLPESTNLHWHGLPISPKVDDPFLEIPPRETWSYVFTVPQDLAGTFWYHPHLHGRVAPQLFAGLAGAIVVESPVDGIPELREAEEHLLVLKDLELASGRPAAHTPMDWINGKEGNLLLVNGASRPTLRASKATLRLRLLNASNARYYRLQLEGHPLYLIASDGGFLEEPYEVPELLLAPGERAEVLVRFQKEGAFRLLALPYDRGVHMMGGMEHMGHGGMAMGTSQRPQTLLTLVAPPRPKPLPLPKALAKLPALSPNQARVTRRITFTEDMMAGRFFINGKTFDHRRVDFRGRVGDLEVWELENQGDMDHPFHLHTHPFQVLSVNGKAFPYRALKDVVNLKAKEVVRLLVPLKDLPGKTVFHCHIVEHEDRGMMGVLEVG,train_WT_idx001085,caffeic aldehyde +train_WT_idx001086,train,COc1ccccc1O,MNTDRRTLLKLTAGLLLSPLARGQASFPEPPVLKSREGLLEVRLKAAPTPVTVAGREARLWTYGGSFPGPTLRVRPGDTVRLELENLLPESTNLHWHGLPISPKVDDPFLEIPPRETWSYVFTVPQDLAGTFWYHPHLHGRVAPQLFAGLAGAIVVESPVDGIPELREAEEHLLVLKDLELASGRPAAHTPMDWINGKEGNLLLVNGASRPTLRASKATLRLRLLNASNARYYRLQLEGHPLYLIASDGGFLEEPYEVPELLLAPGERAEVLVRFQKEGAFRLLALPYDRGVHMMGGMEHMGHGGMAMGTSQRPQTLLTLVAPPRPKPLPLPKALAKLPALSPNQARVTRRITFTEDMMAGRFFINGKTFDHRRVDFRGRVGDLEVWELENQGDMDHPFHLHTHPFQVLSVNGKAFPYRALKDVVNLKAKEVVRLLVPLKDLPGKTVFHCHIVEHEDRGMMGVLEVG,train_WT_idx001086,coniferaldehyde +train_WT_idx001088,train,COc1cccc(OC)c1O,MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGEFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTEAPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDPHK,train_WT_idx001088,nadph +train_WT_idx001090,train,Nc1cccc2cccc(N)c12,MSGARLSRRRFMKMGAIGAGGLLLACCGTCCGVARLADRFFDVGLTGTRLQSRIPLPREFENPLPIPPVLRPVRRDSDTDYYRVVQMPASVEILPGSRTEIWGYNGMFPGPTIRATSGRKVVVTHQNRLPIPTVVHLHGGKTPPEHDGYPTDLVLPSGQSHIHQLEGHSLRVIGHGEYSYEYPNQQPAATLWYHDHRMDFTGPQVYRGLAGFYLLTDDQERSLPLPSEDRDIPLMICDRSFDEDGSLMYPSVDPSLMGQPGVVNEYMDGVLGDVILVNGVPWPYMNVSRVRYRFRVLNASNARRYRLVLDPPPPEGYSFTQIGSDVGLLESPVRLHKLEIAPAERYDLIVDFSAYQSGDVITLRNELGNGKTALVMQFRVSGKADEYSQIPSRLSEIERLAASDALVRRRFVFARGVARNSSHTSVAPVAMWTINGQPFDPMRIDADVELGATEIWRITTNVHHPVHLHLAHFQVLSRNGGPPGPYDAGWKDTVDMGQGDTVEILARFDGYKGKYVFHCHNLEHEDMAMMGNIRVS,train_WT_idx001090,caffeic aldehyde 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+train_WT_idx001092,train,COc1ccccc1O,MAKFQSLLTFITLSLVASVYASIGPVADLTISNGAVSPDGFSRQAILVNDVFPSPLITGNKGDRFQLNVIDNMTNHTMLKSTSIHWHGFFQHGTNWADGPAFVNQCPISTGHAFLYDFQVPDQAGTFWYHSHLSTQYCDGLRGPIVVYDPQDPHKSLYDVDDDSTVITLADWYHLAAKVGPAVPTADATLINGLGRSISTLNADLAVITVTKGKRYRFRLVSLSCDPNHTFSIDGHSLTVIEADSVNLKPQTVDSIQIFAAQRYSFVLNADQDVDNYWIRALPNSGTRNFDGGVNSAILRYDGAAPVEPTTTQTPSTQPLVESALTTLEGTAAPGNPTPGGVDLALNMAFGFAGGRFTINGASFTPPTVPVLLQILSGAQSAQDLLPSGSVYSLPANADIEISLPATSAAPGFPHPFHLHGHTFAVVRSAGSSTYNYANPVYRDVVSTGSPGDNVTIRFRTDNPGPWFLHCHIDFHLEAGFAVVMAEDIPDVAATNPVPQAWSDLCPTYDALSPDDQ,train_WT_idx001092,nadph 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+train_WT_idx001094,train,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MKLTRRNTIKLLGAGLGSALVGAHWPGLAQGTLAFPEPKLLPLRRLESGLVEASLAARESNLSIGGKPVTLLTYGGMPGPTLRLREGETVRLQFTNHLTQVTNLHLHGLHVSPEVDDPLAQIQPGQSRMYEFTVPKGSAGTYWYHPHIHGRVAEQLYAGLLGLIVVEGPVDAIPELREAEEHVLVLKDFAFSGSRIAPFTPMDWMNGKEGDLLTVNAVIRPTLRAQRGTLRLRILNASNARYYRLALENHPLYLIATDGGFVEKPVELRELLLAPGERAEVLIRLTQAGSFRLQALPYDRGAMMMHGGGMGMMNHQGMGGMSHGGEQSTLAMQGMMMGMGPSRLETLLTIVAPPNPKPLPLPTSLATVERLDLTKVAATRRFELGERMMQAEFFINGRMFDPGRVDVRARRGTLEVWELINKTDMDHPFHLHTYPFQVLSINGRPQPYRAWKDTVNLKKNDVVRIAIPFRDFIGTTVYHCHIVEHEDRGMMGVLQVEAE,train_WT_idx001094,nadph +train_WT_idx001095,train,COc1cccc(OC)c1O,MKLTRRNTIKLLGAGLGSALVGAHWPGLAQGTLAFPEPKLLPLRRLESGLVEASLAARESNLSIGGKPVTLLTYGGMPGPTLRLREGETVRLQFTNHLTQVTNLHLHGLHVSPEVDDPLAQIQPGQSRMYEFTVPKGSAGTYWYHPHIHGRVAEQLYAGLLGLIVVEGPVDAIPELREAEEHVLVLKDFAFSGSRIAPFTPMDWMNGKEGDLLTVNAVIRPTLRAQRGTLRLRILNASNARYYRLALENHPLYLIATDGGFVEKPVELRELLLAPGERAEVLIRLTQAGSFRLQALPYDRGAMMMHGGGMGMMNHQGMGGMSHGGEQSTLAMQGMMMGMGPSRLETLLTIVAPPNPKPLPLPTSLATVERLDLTKVAATRRFELGERMMQAEFFINGRMFDPGRVDVRARRGTLEVWELINKTDMDHPFHLHTYPFQVLSINGRPQPYRAWKDTVNLKKNDVVRIAIPFRDFIGTTVYHCHIVEHEDRGMMGVLQVEAE,train_WT_idx001095,nadph +train_WT_idx001096,train,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MQRRDFLKLTAAVGMASALPLWSRAVFAASRPALPIPSLLAADARNRIALRIQAGKTRFGALNATTWGYNGSLLGPALQLTQGKTVTVDITNQLAEETTLHRHGLEVPGEVDGGPQGVIAPGATRTVSFTPTQRAATCWFHPHQHGSTGRQVAMGLAGLVLIEDEESGRLLLPKQWGIDDVPVIVQDKKFTAAGEIDYQLDVMSAAVGWFGDTLLTNGALYPEHAAPRGWLRLRLLNGCNARSLNFATSDKRPLYVVASDGGLLAEPVKVDELPVLMGERFEVLVDTSDGKPFDLVTLPVSQMGMAVAPFDKPQPVLRVQPLVIPASGKLLDTLAALPALPSLTGLTQRQLQLSMDPMLDRMGLQALMEKYGDQAMAGMDHGMMGHGDMSDMGNMHHGDMSMNHGSGMEHGMSSGKGFDFHNANRINGKAFDMNEPMFAAARGQYERWVISGKGDMMLHPFHIHGTQFRILSENGKPPAAHRRGWKDTVRVEGDVSEVLVKFDHPAPKEFAYMAHCHLLEHEDTGMMLGFTV,train_WT_idx001096,nadph 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+train_WT_idx001227,train,Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1,MFSAGHKIKGTVVLMPKNELEVNPDGSAVDNLNAFLGRSVSLQLISATKADAHGKGKVGKDTFLEGINTSLPTLGAGESAFNIHFEWDGSMGIPGAFYIKNYMQVEFFLKSLTLEAISNQGTIRFVCNSWVYNTKLYKSVRIFFANHTYVPSETPAPLVSYREEELKSLRGNGTGERKEYDRIYDYDVYNDLGNPDKSEKLARPVLGGSSTFPYPRRGRTGRGPTVTDPNTEKQGEVFYVPRDENLGHLKSKDALEIGTKSLSQIVQPAFESAFDLKSTPIEFHSFQDVHDLYEGGIKLPRDVISTIIPLPVIKELYRTDGQHILKFPQPHVVQVSQSAWMTDEEFAREMIAGVNPCVIRGLEEFPPKSNLDPAIYGDQSSKITADSLDLDGYTMDEALGSRRLFMLDYHDIFMPYVRQINQLNSAKTYATRTILFLREDGTLKPVAIELSLPHSAGDLSAAVSQVVLPAKEGVESTIWLLAKAYVIVNDSCYHQLMSHWLNTHAAMEPFVIATHRHLSVLHPIYKLLTPHYRNNMNINALARQSLINANGIIETTFLPSKYSVEMSSAVYKNWVFTDQALPADLIKRGVAIKDPSTPHGVRLLIEDYPYAADGLEIWAAIKTWVQEYVPLYYARDDDVKNDSELQHWWKEAVEKGHGDLKDKPWWPKLQTLEDLVEVCLIIIWIASALHAAVNFGQYPYGGLIMNRPTASRRLLPEKGTPEYEEMINNHEKAYLRTITSKLPTLISLSVIEILSTHASDEVYLGQRDNPHWTSDSKALQAFQKFGNKLKEIEEKLVRRNNDPSLQGNRLGPVQLPYTLLYPSSEEGLTFRGIPNSISI,train_WT_idx001227,epitestosterone 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+train_WT_idx001230,train,O=[N+]([O-])c1ccc(O)c(O)c1,MSNEIPKPVAPAPDILRCAYAELVVTDLAKSRNFYVDVLGLHVSYEDENQIYLRSFEEFIHHNLVLTKGPVAALKAMAFRVRTPEDVDKAEAYYQELGCRTERRKDGFVKGIGDALRVEDPLGFPYEFFFETTHVERLHMRYDLYSAGELVRLDHFNQVTPDVPRGRKYLEDLGFRVTEDIQDDEGTTYAAWMHRKGTVHDTALTGGNGPRLHHVAFSTHEKHNIIQICDKMGALRISDRIERGPGRHGVSNAFYLYILDPDNHRIEIYTQDYYTGDPDNPTITWNVHDNQRRDWWGNPVVPSWYTEASKVLDLDGNVQEIIERTDDSELEVTIGADGFSFTRAGDEDGSYHGQASKGFKLGNQL,train_WT_idx001230,"5beta-pregnane-3,20-dione" +train_WT_idx001231,train,O=C(O)Cc1ccc(O)c(O)c1,MSNEIPKPVAPAPDILRCAYAELVVTDLAKSRNFYVDVLGLHVSYEDENQIYLRSFEEFIHHNLVLTKGPVAALKAMAFRVRTPEDVDKAEAYYQELGCRTERRKDGFVKGIGDALRVEDPLGFPYEFFFETTHVERLHMRYDLYSAGELVRLDHFNQVTPDVPRGRKYLEDLGFRVTEDIQDDEGTTYAAWMHRKGTVHDTALTGGNGPRLHHVAFSTHEKHNIIQICDKMGALRISDRIERGPGRHGVSNAFYLYILDPDNHRIEIYTQDYYTGDPDNPTITWNVHDNQRRDWWGNPVVPSWYTEASKVLDLDGNVQEIIERTDDSELEVTIGADGFSFTRAGDEDGSYHGQASKGFKLGNQL,train_WT_idx001231,"5beta-pregnane-3,20-dione" +train_WT_idx001232,train,O=C(O)CCc1cccc([O-])c1O,MHAYLHCLSHSPLVGYVDPAQEVLDEVNGVIASARERIAAFSPELVVLFAPDHYNGFFYDVMPPFCLGVGATAIGDFGSAAGELPVPVELAEACAHAVMKSGIDLAVSYCMQVDHGFAQPLEFLLGGLDKVPVLPVFINGVATPLPGFQRTRMLGEAIGRFTSTLNKRVLFLGSGGLSHQPPVPELAKADAHMRDRLLGSGKDLPASERELRQQRVISAAEKFVEDQRTLHPLNPIWDNQFMTLLEQGRIQELDAVSNEELSAIAGKSTHEIKTWVAAFAAISAFGNWRSEGRYYRPIPEWIAGFGSLSARTEN,train_WT_idx001232,nadp+ +train_WT_idx001233,train,[Fe+2],MAEAVLRVARRQLSQRGGSGAPILLRQMFEPVSCTFTYLLGDRESREAVLIDPVLETAPRDAQLIKELGLRLLYAVNTHCHADHITGSGLLRSLLPGCQSVISRLSGAQADLHIEDGDSIRFGRFALETRASPGHTPGCVTFVLNDHSMAFTGDALLIRGCGRTDFQQGCAKTLYHSVHEKIFTLPGDCLIYPAHDYHGFTVSTVEEERTLNPRLTLSCEEFVKIMGNLNLPKPQQIDFAVPANMRCGVQTPTA,train_WT_idx001233,nadp+ +train_WT_idx001234,train,Oc1ccccc1O,MKKGVLRPGHIQLRVLNLESALAHYRDLLGLIEVDRDDFGRVYLKAWTEVDKFSLVLREADEPGMDFMGFKVVDEDALRQLERDLMAYGCAVEQLPAGELNSCGRRVRFQAPSGHHFELYADKEYTGKWGVNEVNPEAWPRDLKGMAAVRFDHALMYGDELPATYDLFTKVLGFYLAEQVLDENGTRVAQFLSLSTKAHDVAFIHHPEKGRLHHVSFHLETWEDVLRAADLISMTDTSIDIGPTRHGLTHGKTIYFFDPSGNRNEVFCGGDYNYPDHKPVTWTTDQLGKAIFYHDRILNERFMTVLT,train_WT_idx001234,nadp+ +train_WT_idx001235,train,O=[N+]([O-])c1ccc(O)c(O)c1,MKKGVLRPGHIQLRVLNLESALAHYRDLLGLIEVDRDDFGRVYLKAWTEVDKFSLVLREADEPGMDFMGFKVVDEDALRQLERDLMAYGCAVEQLPAGELNSCGRRVRFQAPSGHHFELYADKEYTGKWGVNEVNPEAWPRDLKGMAAVRFDHALMYGDELPATYDLFTKVLGFYLAEQVLDENGTRVAQFLSLSTKAHDVAFIHHPEKGRLHHVSFHLETWEDVLRAADLISMTDTSIDIGPTRHGLTHGKTIYFFDPSGNRNEVFCGGDYNYPDHKPVTWTTDQLGKAIFYHDRILNERFMTVLT,train_WT_idx001235,nadp+ +train_WT_idx001237,train,N[C@@H](CS)C(=O)O,MLTCNGSKSFQKFIKGVTNLMENGLFEEEIVCGIEKLLEELLEKKTWLPLDKQKANLTQYARHLLYEDPLKRFEVLALVWKDGQSTPLHDHDGTWGVEGVFSGRIMVKNFIQTKQLGNSLVYLTHTGNLYLGEGETDKVIPPADCHILEISKNESVITIHVYGKRLEKFKVYIPTEEKNVYMCETKYISYNS,train_WT_idx001237,"5alpha-pregnan-3alpha,20alpha-diol" +train_WT_idx001238,train,N[C@@H](CS)C(=O)O,MELYECIQDIFGGLKNPSVKDLATSLKQIPNAAKLSQPYIKEPDQYAYGRNAIYRNNELEIIVINIPPNKETTVHDHGQSIGCAMVLEGKLLNSIYRSTGEHAELSNSYFVHEGECLISTKGLIHKMSNPTSERMVSLHVYSPPLEDMTVFEEQKEVLENS,train_WT_idx001238,"5alpha-pregnan-3alpha,20alpha-diol" +train_WT_idx001239,train,N[C@@H](CS)C(=O)O,MNSDSDLQIAGDILEVPHLLQAPREHPATVAEFAGLLRSVAADRSEWGHLVRYDATTRWYHRLRTGPGYEVWLLSWVPGQGSGRHDHGPSSGVWTVLEGTLTEHTERGTRALDAGTQRVFAPGYVHEVVNDALGPAVSLHVYYPGLTEMPMHSPQCSAAAVTTG,train_WT_idx001239,"5alpha-pregnan-3alpha,20alpha-diol" +train_WT_idx001240,train,N[C@@H](CS)C(=O)O,MGFEMKPEKEVLELISSKNQCKSNPNSVKKKNKNKNKKMMMTWRRKKIDSPADGITAVRRLFNTCKEVFSNGGPGVIPSEDKIQQLREILDDMKPEDVGLTPTMPYFRPNSGVEARSSPPITYLHLHQCDQFSIGIFCLPPSGVIPLHNHPGMTVFSKLLFGTMHIKSYDWVVDAPMRDSKTRLAKLKVDSTFTAPCNASILYPEDGGNMHRFTAITACAVLDVLGPPYCNPEGRHCTYFLEFPLDKLSSEDDDVLSSEEEKEGYAWLQERDDNPEDHTNVVGALYRGPKVED,train_WT_idx001240,3alpha-hydroxy-5alpha-pregnan-20-one +train_WT_idx001241,train,N[C@@H](CS)C(=O)O,MGTDTVMSGRVRKDLSKTNPNGNIPENRSNSRKKIQRRSKKTLICPVQKLFDTCKKVFADGKSGTVPSQENIEMLRAVLDEIKPEDVGVNPKMSYFRSTVTGRSPLVTYLHIYACHRFSICIFCLPPSGVIPLHNHPEMTVFSKLLFGTMHIKSYDWVPDSPQPSSDTRLAKVKVDSDFTAPCDTSILYPADGGNMHCFTAKTACAVLDVIGPPYSDPAGRHCTYYFDYPFSSFSVDGVVVAEEEKEGYAWLKEREEKPEDLTVTALMYSGPTIKE,train_WT_idx001241,benzene dihydrodiol +train_WT_idx001242,train,[Fe+2],MLSRLFKAGEKVLSNLVSKKDIYMASRNQEKSPKVQELYDLCKETFTGKAPSPASMAIQKLCSVLDSVSPADVGLEEVSQDDDRGYGVSGVSRFNRVGRWAQPITFLDIHECDTFTMCIFCFPTSSVIPLHDHPEMAVFSKILYGSLHVKAYDWVEPPCIITQDKGVPGSLPARLAKLVSDKVITPQSEIPALYPKTGGNLHCFTALTPCAVLDILSPPYKESVGRSCSYYMDYPFSTFALENGMKKVDEGKEDEYAWLVQIDTPDDLHMRPGSYTGPTIRV,train_WT_idx001242,17alpha-hydroxy-5alpha-androstan-3-one +train_WT_idx001243,train,O=C1O[C@H]([C@@H](O)CO)C([O-])=C1O,MPYFAQRLYNTCKASFSSDGPITEDALEKVRNVLEKIKPSDVGIEQDAQLARSRSGPLNERNGSNQSPPAIKYLHLHECDSFSIGIFCMPPSSMIPLHNHPGMTVLSKLVYGSMHVKSYDWLEPQLTEPEDPSQARPAKLVKDTEMTAQSPVTTLYPKSGGNIHCFKAITHCAILDILAPPYSSEHDRHCTYFRKSRREDLPGELEVDGEVVTDVTWLEEFQPPDDFVIRRIPYRGPVIRT,train_WT_idx001243,"11beta,21-dihydroxy-5beta-pregnane-3,20-dione" +train_WT_idx001244,train,[Fe+2],MPYFIQRLFNTCKSSLSPNGPVSEEALDKVRNVLEKIKPSDVGLEQEAQLVRNWPGPGNERNGNHHSLPAIKYLQLHECDSFSIGIFCMPPGSIIPLHNHPGMTVLSKLVYGSMHVKSYDWAEPDQSELDDPLQARPAKLVKDIDMTSPSPATTLYPTTGGNIHCFKAITHCAIFDILSPPYSSTHGRHCNYFRKSPMLDLPGEIEVMNGEVISNVTWLEEYQPPDNFVIWRVPYRGPVIRK,train_WT_idx001244,"17alpha,21-dihydroxy-5beta-pregnane-3,11,20-trione" +train_WT_idx001245,train,N[C@@H](CS)C(=O)O,MPYFAQRLYNTCKASFSSDGPITEDALEKVRNVLEKIKPSDVGIEQDAQLARSRSGPLNERNGSNQSPPAIKYLHLHECDSFSIGIFCMPPSSMIPLHNHPGMTVLSKLVYGSMHVKSYDWLEPQLTEPEDPSQARPAKLVKDTEMTAQSPVTTLYPKSGGNIHCFKAITHCAILDILAPPYSSEHDRHCTYFRKSRREDLPGELEVDGEVVTDVTWLEEFQPPDDFVIRRIPYRGPVIRT,train_WT_idx001245,"androst-4-ene-3,17-dione" +train_WT_idx001246,train,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,MKTLCTHSLPKEKMPYLLRSGEGERYLFGRQVATVMANGRSTGDLFEIVLLSGGKGDAFPLHVHKDTHEGILVLDGKLELTLDGERYLLISGDYANIPAGTPHSYRMQSHRTRLVSYTMKGNVAHLYSVIGNPYDHAEHPPYASEEVSNERFAEAAAVADIVFLDEAKPACSAKLAELTELPDGAVPYVLESGEGDRLLTGDQLHRIVAAQKNTDGQFIVVSSEGPKGDRIVDHYHEYHTETFYCLEGQMTMWTDGQEIQLNPGDFLHVPANTVHSYRLDSHYTKMVGVLVPGLFEPFFRTLGDPYEGHIFPCEPQALRFDRILQNIEALDLKVMKP,train_WT_idx001246,"5beta-androstane-3,17-dione" +train_WT_idx001247,train,O=O,MTQTTHHTPDTARQADPFPVKGMDAVVFAVGNAKQAAHYYSTAFGMQLVAYSGPENGSRETASYVLTNGSARFVLTSVIKPATPWGHFLADHVAEHGDGVVDLAIEVPDARAAHAYAIEHGARSVAEPYELKDEHGTVVLAAIATYGKTRHTLVDRTGYDGPYLPGYVAAAPIVEPPAHRTFQAIDHCVGNVELGRMNEWVGFYNKVMGFTNMKEFVGDDIATEYSALMSKVVADGTLKVKFPINEPALAKKKSQIDEYLEFYGGAGVQHIALNTGDIVETVRTMRAAGVQFLDTPDSYYDTLGEWVGDTRVPVDTLRELKILADRDEDGYLLQIFTKPVQDRPTVFFEIIERHGSMGFGKGNFKALFEAIEREQEKRGNL,train_WT_idx001247,"5beta-androstane-3,17-dione" +train_WT_idx001248,train,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-],MGRYRIRVATGAWLFSGSYNRVQLWLVGTRGEAELELQLRPARGEEEEFDHDVAEDLGLLQFVRLRKHHWLVDDAWFCDRITVQGPGACAEVAFPCYRWVQGEDILSLPEGTARLPGDNALDMFQKHREKELKDRQQIYCWATWKEGLPLTIAADRKDDLPPNMRFHEEKRLDFEWTLKAGALEMALKRVYTLLSSWNCLEDFDQIFWGQKSALAEKVRQCWQDDELFSYQFLNGANPMLLRRSTSLPSRLVLPSGMEELQAQLEKELQNGSLFEADFILLDGIPANVIRGEKQYLAAPLVMLKMEPNGKLQPMVIQIQPPNPSSPTPTLFLPSDPPLAWLLAKSWVRNSDFQLHEIQYHLLNTHLVAEVIAVATMRCLPGLHPIFKFLIPHIRYTMEINTRARTQLISDGGIFDKAVSTGGGGHVQLLRRAAAQLTYCSLCPPDDLADRGLLGLPGALYAHDALRLWEIIARYVEGIVHLFYQRDDIVKGDPELQAWCREITEVGLCQAQDRGFPVSFQSQSQLCHFLTMCVFTCTAQHAAINQGQLDWYAWVPNAPCTMRMPPPTTKEDVTMATVMGSLPDVRQACLQMAISWHLSRRQPDMVPLGHHKEKYFSGPKPKAVLNQFRTDLEKLEKEITARNEQLDWPYEYLKPSCIENSVTI,train_WT_idx001248,"5alpha-androstane-3,17-dione" +train_WT_idx001249,train,CCCCC[C@@H](/C=C/C=C\CCCCCCCC(=O)O)OO,MGRYRIRVATGAWLFSGSYNRVQLWLVGTRGEAELELQLRPARGEEEEFDHDVAEDLGLLQFVRLRKHHWLVDDAWFCDRITVQGPGACAEVAFPCYRWVQGEDILSLPEGTARLPGDNALDMFQKHREKELKDRQQIYCWATWKEGLPLTIAADRKDDLPPNMRFHEEKRLDFEWTLKAGALEMALKRVYTLLSSWNCLEDFDQIFWGQKSALAEKVRQCWQDDELFSYQFLNGANPMLLRRSTSLPSRLVLPSGMEELQAQLEKELQNGSLFEADFILLDGIPANVIRGEKQYLAAPLVMLKMEPNGKLQPMVIQIQPPNPSSPTPTLFLPSDPPLAWLLAKSWVRNSDFQLHEIQYHLLNTHLVAEVIAVATMRCLPGLHPIFKFLIPHIRYTMEINTRARTQLISDGGIFDKAVSTGGGGHVQLLRRAAAQLTYCSLCPPDDLADRGLLGLPGALYAHDALRLWEIIARYVEGIVHLFYQRDDIVKGDPELQAWCREITEVGLCQAQDRGFPVSFQSQSQLCHFLTMCVFTCTAQHAAINQGQLDWYAWVPNAPCTMRMPPPTTKEDVTMATVMGSLPDVRQACLQMAISWHLSRRQPDMVPLGHHKEKYFSGPKPKAVLNQFRTDLEKLEKEITARNEQLDWPYEYLKPSCIENSVTI,train_WT_idx001249,3beta-hydroxyandrost-5-en-17-one +train_WT_idx001250,train,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-],MGLYRIRVSTGASLYAGSNNQVQLWLVGQHGEAALGKRLWPARGKETELKVEVPEYLGPLLFVKLRKRHLLKDDAWFCNWISVQGPGAGDEVRFPCYRWVEGNGVLSLPEGTGRTVGEDPQGLFQKHREEELEERRKLYRWGNWKDGLILNMAGAKLYDLPVDERFLEDKRVDFEVSLAKGLADLAIKDSLNVLTCWKDLDDFNRIFWCGQSKLAERVRDSWKEDALFGYQFLNGANPVVLRRSAHLPARLVFPPGMEELQAQLEKELEGGTLFEADFSLLDGIKANVILCSQQHLAAPLVMLKLQPDGKLLPMVIQLQLPRTGSPPPPLFLPTDPPMAWLLAKCWVRSSDFQLHELQSHLLRGHLMAEVIVVATMRCLPSIHPIFKLIIPHLRYTLEINVRARTGLVSDMGIFDQIMSTGGGGHVQLLKQAGAFLTYSSFCPPDDLADRGLLGVKSSFYAQDALRLWEIIYRYVEGIVSLHYKTDVAVKDDPELQTWCREITEIGLQGAQDRGFPVSLQARDQVCHFVTMCIFTCTGQHASVHLGQLDWYSWVPNAPCTMRLPPPTTKDATLETVMATLPNFHQASLQMSITWQLGRRQPVMVAVGQHEEEYFSGPEPKAVLKKFREELAALDKEIEIRNAKLDMPYEYLRPSVVENSVAI,train_WT_idx001250,3beta-hydroxyandrost-5-en-17-one 3-sulfate +train_WT_idx001252,train,Cc1cc([O-])cc(C(=O)O)c1O,MSFTEKPAVTKERKEFYSKLESHDLAPLWEVLNEVVTTKPKSNCAPHLWEFEVAKEFLMEAGTLITAKEAERRVLILENPGLKGLSRITTSLYAGLQLILPGEVAPTHRHSQSALRFVVDGGGACTSVDGERTTMQVGDFVITPPWAWHDHVNDSDKPMIWMDGLDLPMVTLFDTSFAEGYGEDIQEITRPNGDSLARYGANMLPVDFKQKGLSSPIFNYPYERSREALEAMKKANEWDPCHGLKMQYINPLDGMAAMPTISSFIQLLPKEFRTQTYRSTDATVFSVIEGQGKTRIGDKVFFWKAKDTFVVPSWYPVEHEASSDAVLFSYSDRVAQQKLGFWRESRN,train_WT_idx001252,4-androsten-3alpha-ol-17-one +train_WT_idx001253,train,O=C(O)c1cc([O-])cc(Br)c1O,MSFTEKPAVTKERKEFYSKLESHDLAPLWEVLNEVVTTKPKSNCAPHLWEFEVAKEFLMEAGTLITAKEAERRVLILENPGLKGLSRITTSLYAGLQLILPGEVAPTHRHSQSALRFVVDGGGACTSVDGERTTMQVGDFVITPPWAWHDHVNDSDKPMIWMDGLDLPMVTLFDTSFAEGYGEDIQEITRPNGDSLARYGANMLPVDFKQKGLSSPIFNYPYERSREALEAMKKANEWDPCHGLKMQYINPLDGMAAMPTISSFIQLLPKEFRTQTYRSTDATVFSVIEGQGKTRIGDKVFFWKAKDTFVVPSWYPVEHEASSDAVLFSYSDRVAQQKLGFWRESRN,train_WT_idx001253,4-androsten-3alpha-ol-17-one +train_WT_idx001255,train,O=C(O)c1cc([O-])cc(Br)c1O,MNTAPNTQSTSARAAYYRRIDAFALTPLWESLHALVPKTPTTAIEPALWRYAEVRPLLAESGELISAMEAERRVLILENPALRGQSAITQSLYAGLQLILPGEVAPAHRHSQSALRLVLEGETAFTAVDGERIPMTPGDFIITPAHTWHDHGNTGNDAVVWLDGLDIPLVRFFEAGFAEKAEESVQRVSRAEGDSLARYGSNLVPLDSRRDAAQPSRLCHYPYKHTRAALADLARGDADPHYGHALRFNNPETGHSPMPTIGTFIQLLPAGFETRTRRSTDSTIVCCLEGGGTAQVGERTFQFAQNDIFVIPSWSALRLQAGPETVLFSYSDRPVQQALGLWKEERI,train_WT_idx001255,4-androsten-3alpha-ol-17-one +train_WT_idx001256,train,CC(C)c1cc([O-])cc(C(=O)O)c1O,MNTAPNTQSTSARAAYYRRIDAFALTPLWESLHALVPKTPTTAIEPALWRYAEVRPLLAESGELISAMEAERRVLILENPALRGQSAITQSLYAGLQLILPGEVAPAHRHSQSALRLVLEGETAFTAVDGERIPMTPGDFIITPAHTWHDHGNTGNDAVVWLDGLDIPLVRFFEAGFAEKAEESVQRVSRAEGDSLARYGSNLVPLDSRRDAAQPSRLCHYPYKHTRAALADLARGDADPHYGHALRFNNPETGHSPMPTIGTFIQLLPAGFETRTRRSTDSTIVCCLEGGGTAQVGERTFQFAQNDIFVIPSWSALRLQAGPETVLFSYSDRPVQQALGLWKEERI,train_WT_idx001256,estrone +train_WT_idx001257,train,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MAHAMENSWTISKEYHIDEEVGFALPNPQENLPDFYNDWMFIAKHLPDLIESGQLRERVEKLNMLSIDHLTDHKSQRLARLVLGCITMAYVWGKGHGDVRKVLPRNIAVPYCQLSKKLELPPILVYADCVLANWKKKDPNKPLTYENMDVLFSFRDGDCSKGFFLVSLLVEIAAASAIKVIPTVFKAMQMQERDTLLKALLEIASCLEKALQVFHQIHDHVNPKAFFSVLRIYLSGWKGNPQLSDGLVYEGFWEDPKEFAGGSAGQSSVFQCFDVLLGIQQTAGGGHAAQFLQDMRRYMPPAHRNFLCSLESNPSVREFVLSKGDAGLREAYDACVKALVSLRSYHLQIVTKYILIPASQQPKENKTSEDPSKLEAKGTGGTDLMNFLKTVRSTTEKSLLKEG,train_WT_idx001257,estrone +train_WT_idx001258,train,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MALSKISPTEGSRRILEDHHIDEDVGFALPHPLVELPDAYSPWVLVARNLPVLIENGQLREEVEKLPTLSTDGLRGHRLQRLAHLALGYITMAYVWNRGDDDVRKVLPRNIAVPYCELSEKLGLPPILSYADCVLANWKKKDPNGPMTYENMDILFSFPGGDCDKGFFLVSLLVEIAASPAIKAIPTVSSAVERQDLKALEKALHDIATSLEKAKEIFKRMRDFVDPDTFFHVLRIYLSGWKCSSKLPEGLLYEGVWDTPKMFSGGSAGQSSIFQSLDVLLGIKHEAGKESPAEFLQEMREYMPPAHRNFLFFLESAPPVREFVISRHNEDLTKAYNECVNGLVSVRKFHLAIVDTYIMKPSKKKPTDGDKSEEPSNVESRGTGGTNPMTFLRSVKDTTEKALLSWP,train_WT_idx001258,(1s)-(+)-camphorquinone +train_WT_idx001259,train,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MEPQSQSMTLEVPLSLGRYHISEEYGFLLPNPLEALPDHYKPWMEIALRLPHLIENRQLRAHVYRMPLLDCRFLKSYREQRLAHMALAAITMGFVWQEGEGQPQKVLPRSLAIPFVEVSRNLGLPPILVHSDLVLTNWTKRNPEGPLEISNLETIISFPGGESLRGFILVTVLVEKAAVPGLKALVQGMEAIRQHSQDTLLEALQQLRLSIQDITRALAQMHDYVDPDIFYSVIRIFLSGWKDNPAMPVGLVYEGVATEPLKYSGGSAAQSSVLHAFDEFLGIEHCKESVGFLHRMRDYMPPSHKAFLEDLHVAPSLRDYILASGPGDCLMAYNQCVEALGELRSYHINVVARYIISAATRARSRGLTNPSPHALEDRGTGGTAMLSFLKSVREKTMEALLCPGA,train_WT_idx001259,"9,10-phenanthroquinone" +train_WT_idx001262,train,N[C@H](Cc1c[nH]c2ccccc12)C(=O)O,MALSKISPTEGSRRILEDHHIDEDVGFALPHPLVELPDAYSPWVLVARNLPVLIENGQLREEVEKLPTLSTDGLRGHRLQRLAHLALGYITMAYVWNRGDDDVRKVLPRNIAVPYCELSEKLGLPPILSYADCVLANWKKKDPNGPMTYENMDILFSFPGGDCDKGFFLVSLLVEIAASPAIKAIPTVSSAVERQDLKALEKALHDIATSLEKAKEIFKRMRDFVDPDTFFHVLRIYLSGWKCSSKLPEGLLYEGVWDTPKMFSGGSAGQSSIFQSLDVLLGIKHEAGKESPAEFLQEMREYMPPAHRNFLFFLESAPPVREFVISRHNEDLTKAYNECVNGLVSVRKFHLAIVDTYIMKPSKKKPTDGDKSEEPSNVESRGTGGTNPMTFLRSVKDTTEKALLSWP,train_WT_idx001262,4-nitroacetophenone +train_WT_idx001264,train,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MRYTPEVSLDEYGVSLQNGFLPHSPPLKTMESPYYWPWEHIVSDLPDHIRFRTIRQAVETLPVLSTSKLQGEPEWRRAYLLLAYLTHAYIWGGEKPKDVLPPAISSPFLEVSSHLELPPCATYAALNLWNYATSDPNADLTDPDLLSVTASFTGTKDEEWFLMISVALEAKGAQLIPLMLDTIHAVSIDDAQLACDSLLALSEGLKELRKLLERMYEKNRPSVFYHQLRPLLAGSKNMASAGLPNGVFYDIGDGQGQWHQYSGGSNAQSSLIQTFDIFLGVEHIATGGMKTNDAVQPRAKNGFMQEMRNYMPGPHRRFLEMLTRVSNVRAYALSHKANSPIRDAYNAAVMSLGVFRDSHIQIVTRYIIMAAKAKPPTNESTQVNLATSTTTHMRDKNEKLTGGIHGTGGTDLIPFLKQTRDTTKATASYD,train_WT_idx001264,4-nitroacetophenone +train_WT_idx001265,train,N[C@H](Cc1c[nH]c2ccccc12)C(=O)O,MRYTPEVSLDEYGVSLQNGFLPHSPPLKTMESPYYWPWEHIVSDLPDHIRFRTIRQAVETLPVLSTSKLQGEPEWRRAYLLLAYLTHAYIWGGEKPKDVLPPAISSPFLEVSSHLELPPCATYAALNLWNYATSDPNADLTDPDLLSVTASFTGTKDEEWFLMISVALEAKGAQLIPLMLDTIHAVSIDDAQLACDSLLALSEGLKELRKLLERMYEKNRPSVFYHQLRPLLAGSKNMASAGLPNGVFYDIGDGQGQWHQYSGGSNAQSSLIQTFDIFLGVEHIATGGMKTNDAVQPRAKNGFMQEMRNYMPGPHRRFLEMLTRVSNVRAYALSHKANSPIRDAYNAAVMSLGVFRDSHIQIVTRYIIMAAKAKPPTNESTQVNLATSTTTHMRDKNEKLTGGIHGTGGTDLIPFLKQTRDTTKATASYD,train_WT_idx001265,4-nitroacetophenone +train_WT_idx001266,train,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MALKEKSHLENPRSILEKFHVSEEFGFVLSDPLVELPEYYAPWMKIATELTSLIETKQLHAEVQKLPLLTIDQLQGHRELRLAHLALGFITMGYVWQEGDKNAAKILPKKIAVPFCQISEKLDLPPVLVYADCILANWKKKDPNRPMDLENLDTIVSLPGGDNSKAFFLVSLLVELAAASAVKVIPVIMDALSREDASSLQIALHELTSSVQKTQDAFTLIHDHVDSTCYYETLRIFLSGWKDNPLLPDGLLYEGVWKTPKEFSGGSAAQSTIIQCFDLLLGIQHSSRDEAAANFLKRMRDYMPPAHRDFLQLVASGPTVRPFVLSKGDPDLQKAFDKCVSALVALRNYHLKVVAKYIVWPGQKLQREENQKEGLQKELVALEKGTGGTGFMQFLKTVRDSTRKSLLKEY,train_WT_idx001266,nadh +train_WT_idx001267,train,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MALLMNPLSNLETYNISEDLGFILEDPLEELPDPYQPWIRLAKNLPSLIDDQQLRDEVKKLPELSICHLQGHKELRLAHLALGCITMGYVWEGGDKDVTQVLPRIIAVPFCEISKKLGLPPIMVYADCVLANWKKKDPSGPMTYDNMETLFAFPGGDCSKGFFLVSLLVERAAASAVKVIPDIFDAIINKNCNVLKEGLRTVSSSLREAEQTFHLVHEYVDPIDFFKILRIYLSGWKGNSLLPEGLKYEGVWNNPRKFSGGSAAQSSIIQCFDALLGIQHGSVHENSSAQFLQEMRDYMPPSHKAFLEAVASGPSVREFILSSKDADLKKIYDECVRALVDLRNYHLKVVAKYIIIPSSQLKNNANRKEVKEDEEKGTGGTDLMSFLKSVRDTTKKACL,train_WT_idx001267,nadh +train_WT_idx001268,train,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MELDKEEPEKPLPFTLRRFCISEDFGFLLPNPLTELPDDYRPWMEIASNLPQLIESCQLRARVDKMPLLSCQSLKSYREQHLAHLVLSFITMGYVWQGGEKNTVQVLPRNLALPFVEVSQSLGLPAILVHSDFVLVNWKKKNPDGPLEIGNLDTIVSLPGGDSLKGFILVTWLVEKAAVPGIKALVQAVNAILQSKEDSLCQAMQQLAGSIDEMTWALRQMHDYVDPAIFYAVIRIFLSGWKDNSAMPEGLIYEGISAEPLKYSGGSAAQSTALQVFDELLGIHHNKQSAAFLHRMRNYMPPLHKAFIEEIRAAPSLRQHILSSENSQLYGAYNKCVTALVELRTHHIIIVTKYIITAAANAKANRGKPDQQLGHLPGPPQSLEKRGTGGSGILSFLKSVRDTTKEAMINRGI,train_WT_idx001268,nadh +train_WT_idx001269,train,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,METQNMNLKKPMLFTLEKFHISEDYGFILPDPLQELSHYYMPWMEIASNLPLMIENHELRVRVDTMPLLSCHFLKGHREQYLAHLLLSCITMGYVWQEGEKHIPKVLPRNLALPFVEISRTLGLPPILVHSDLVLTNWKKKDPNGPLEIRNLDTIVSFPGGESLKGFVLVTLLVEKAAVPGIKALVKAINAILQSNEDVLLQALQQLRTSIDEMAKALRQMHDYVDPAIFYAVIRIFLSGWQDNPAIPDGLIYEGVSEEPLKYSGGSAAQSTVFHAFDELLGVCHSKESTTFLHRMREYMPPSHRAFLEEIHSAPSLKEFILSSRSCLLHEAYNQCVKALAELRSHHINIVAKYLLTGAAKAKDGGLDCLTGPPQALAEKGTGGTVVFSFLKSVRNTTLEGIID,train_WT_idx001269,nadh +train_WT_idx001270,train,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MENQDINPKEFYVSEQYGFILQDPLEKLPEYYKPWMTIAGDLCNLIKNKQIREAVRQMPELSLKYLSGHREQRLARLILGHIVMGYVWQDGEQGAVKVLPRCLAVPYFTLSEVLGMPPILVHADLVLANWRRKNPHGPLTMENLTTIVSLPGGDSLQGFALVTLMVEVAAIPGVQAVCQAVNSLVCQDEPRLLQALKDLTESINRMSDALKLMHDYVDSDIFYNTIRLFLSGWKDNPSMPEGLRYEGVAETPFSFSGGSAAQSSVFQAFDELLGIKHRSDSADFLLRMREYMPPAHRHFVERIGKAPSLPGYVQESGDPELLSAFNECVLSLTDFRSLHIRIVCKYVSAAGNRSKMLGKMEQHLHERGTGGSNIMSFLKNVRGTCKEGVLNNDTQEDC,train_WT_idx001270,nadh +train_WT_idx001271,train,OCCc1c[nH]c2ccccc12,MAHAMENSWTISKEYHIDEEVGFALPNPQENLPDFYNDWMFIAKHLPDLIESGQLRERVEKLNMLSIDHLTDHKSQRLARLVLGCITMAYVWGKGHGDVRKVLPRNIAVPYCQLSKKLELPPILVYADCVLANWKKKDPNKPLTYENMDVLFSFRDGDCSKGFFLVSLLVEIAAASAIKVIPTVFKAMQMQERDTLLKALLEIASCLEKALQVFHQIHDHVNPKAFFSVLRIYLSGWKGNPQLSDGLVYEGFWEDPKEFAGGSAGQSSVFQCFDVLLGIQQTAGGGHAAQFLQDMRRYMPPAHRNFLCSLESNPSVREFVLSKGDAGLREAYDACVKALVSLRSYHLQIVTKYILIPASQQPKENKTSEDPSKLEAKGTGGTDLMNFLKTVRSTTEKSLLKEG,train_WT_idx001271,nadh +train_WT_idx001272,train,O=O,MAHAMENSWTISKEYHIDEEVGFALPNPQENLPDFYNDWMFIAKHLPDLIESGQLRERVEKLNMLSIDHLTDHKSQRLARLVLGCITMAYVWGKGHGDVRKVLPRNIAVPYCQLSKKLELPPILVYADCVLANWKKKDPNKPLTYENMDVLFSFRDGDCSKGFFLVSLLVEIAAASAIKVIPTVFKAMQMQERDTLLKALLEIASCLEKALQVFHQIHDHVNPKAFFSVLRIYLSGWKGNPQLSDGLVYEGFWEDPKEFAGGSAGQSSVFQCFDVLLGIQQTAGGGHAAQFLQDMRRYMPPAHRNFLCSLESNPSVREFVLSKGDAGLREAYDACVKALVSLRSYHLQIVTKYILIPASQQPKENKTSEDPSKLEAKGTGGTDLMNFLKTVRSTTEKSLLKEG,train_WT_idx001272,nadh +train_WT_idx001273,train,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MEPHRPNVKTAVPLSLESYHISEEYGFLLPDSLKELPDHYRPWMEIANKLPQLIDAHQLQAHVDKMPLLSCQFLKGHREQRLAHLVLSFLTMGYVWQEGEAQPAEVLPRNLALPFVEVSRNLGLPPILVHSDLVLTNWTKKDPDGFLEIGNLETIISFPGGESLHGFILVTALVEKEAVPGIKALVQATNAILQPNQEALLQALQRLRLSIQDITKTLGQMHDYVDPDIFYAGIRIFLSGWKDNPAMPAGLMYEGVSQEPLKYSGGSAAQSTVLHAFDEFLGIRHSKESGDFLYRMRDYMPPSHKAFIEDIHSAPSLRDYILSSGQDHLLTAYNQCVQALAELRSYHITMVTKYLITAAAKAKHGKPNHLPGPPQALKDRGTGGTAVMSFLKSVRDKTLESILHPRG,train_WT_idx001273,nadh +train_WT_idx001274,train,COc1ccc2[nH]cc(CC(N)C(=O)O)c2c1,MEPHRPNVKTAVPLSLESYHISEEYGFLLPDSLKELPDHYRPWMEIANKLPQLIDAHQLQAHVDKMPLLSCQFLKGHREQRLAHLVLSFLTMGYVWQEGEAQPAEVLPRNLALPFVEVSRNLGLPPILVHSDLVLTNWTKKDPDGFLEIGNLETIISFPGGESLHGFILVTALVEKEAVPGIKALVQATNAILQPNQEALLQALQRLRLSIQDITKTLGQMHDYVDPDIFYAGIRIFLSGWKDNPAMPAGLMYEGVSQEPLKYSGGSAAQSTVLHAFDEFLGIRHSKESGDFLYRMRDYMPPSHKAFIEDIHSAPSLRDYILSSGQDHLLTAYNQCVQALAELRSYHITMVTKYLITAAAKAKHGKPNHLPGPPQALKDRGTGGTAVMSFLKSVRDKTLESILHPRG,train_WT_idx001274,d-xylose +train_WT_idx001275,train,Cc1ccc2[nH]cc(CC(N)C(=O)O)c2c1,MEPHRPNVKTAVPLSLESYHISEEYGFLLPDSLKELPDHYRPWMEIANKLPQLIDAHQLQAHVDKMPLLSCQFLKGHREQRLAHLVLSFLTMGYVWQEGEAQPAEVLPRNLALPFVEVSRNLGLPPILVHSDLVLTNWTKKDPDGFLEIGNLETIISFPGGESLHGFILVTALVEKEAVPGIKALVQATNAILQPNQEALLQALQRLRLSIQDITKTLGQMHDYVDPDIFYAGIRIFLSGWKDNPAMPAGLMYEGVSQEPLKYSGGSAAQSTVLHAFDEFLGIRHSKESGDFLYRMRDYMPPSHKAFIEDIHSAPSLRDYILSSGQDHLLTAYNQCVQALAELRSYHITMVTKYLITAAAKAKHGKPNHLPGPPQALKDRGTGGTAVMSFLKSVRDKTLESILHPRG,train_WT_idx001275,d-xylose +train_WT_idx001278,train,Cn1cc(C[C@@H](N)C(=O)O)c2ccccc21,MEPHRPNVKTAVPLSLESYHISEEYGFLLPDSLKELPDHYRPWMEIANKLPQLIDAHQLQAHVDKMPLLSCQFLKGHREQRLAHLVLSFLTMGYVWQEGEAQPAEVLPRNLALPFVEVSRNLGLPPILVHSDLVLTNWTKKDPDGFLEIGNLETIISFPGGESLHGFILVTALVEKEAVPGIKALVQATNAILQPNQEALLQALQRLRLSIQDITKTLGQMHDYVDPDIFYAGIRIFLSGWKDNPAMPAGLMYEGVSQEPLKYSGGSAAQSTVLHAFDEFLGIRHSKESGDFLYRMRDYMPPSHKAFIEDIHSAPSLRDYILSSGQDHLLTAYNQCVQALAELRSYHITMVTKYLITAAAKAKHGKPNHLPGPPQALKDRGTGGTAVMSFLKSVRDKTLESILHPRG,train_WT_idx001278,d-xylose +train_WT_idx001279,train,N[C@H](Cc1c[nH]c2ccccc12)C(=O)O,MEPHRPNVKTAVPLSLESYHISEEYGFLLPDSLKELPDHYRPWMEIANKLPQLIDAHQLQAHVDKMPLLSCQFLKGHREQRLAHLVLSFLTMGYVWQEGEAQPAEVLPRNLALPFVEVSRNLGLPPILVHSDLVLTNWTKKDPDGFLEIGNLETIISFPGGESLHGFILVTALVEKEAVPGIKALVQATNAILQPNQEALLQALQRLRLSIQDITKTLGQMHDYVDPDIFYAGIRIFLSGWKDNPAMPAGLMYEGVSQEPLKYSGGSAAQSTVLHAFDEFLGIRHSKESGDFLYRMRDYMPPSHKAFIEDIHSAPSLRDYILSSGQDHLLTAYNQCVQALAELRSYHITMVTKYLITAAAKAKHGKPNHLPGPPQALKDRGTGGTAVMSFLKSVRDKTLESILHPRG,train_WT_idx001279,nadph +train_WT_idx001281,train,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MQEGTFFYSSKSGGSFGKTMETSNNHGPKQLPFTLKRFHISEEYGFILPNPLQELPPFYGPWMEIARQLPDLIEDHELRSCVDKMPLLSSQYLQGYRELVLAHLVLSSITMGYVWQEGEKGVAKILPRNLAIPFWEISQTLGVPPILLHMDFILVNWKKKDPYGNLDPIVHLPGGEASRGFMLISFLVENAAAPGIKAVAQAINGLLLFDNNMLEEALRELTNTFKAMMTTLKKIHDHVDPAVFYGVTRIFFSGWKDSPVLPDGLIYEGVSEKPLLYSGGSAAQSTTLHAFDELLGIQHCKESTAFLQRMREYMPRDHRAFIEEMQSLPPLRCHVVSCGSAVLRSAYNECVAALSELRTYHLTVVTKYVIIASHKAKGKPSAPGSVHTLSFLDETGTGGSRIASFLKSTRDAARKAVIMS,train_WT_idx001281,nadph +train_WT_idx001282,train,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MPGSIQLSDYHVSRDTGFLLENPQEYLPDYFEPWNRVAKRMPDLVSRHSMREAVEEMPLLDHSRLTGYRQKRLAHMQLVLITSGYLWQEGDAGVVQRLPECVAVPLWHVSNKLGLKPVICHPDMCLANWKYTEDQRDIEVIYTVPGGSSSVWFFKVTCFVEMAFAKGLQSVQEVLDGVMEDDNVKVTSGLTGMTITVGNMQSAMKRMHEHLSVPTFYNTVRPYLCGWGGPSSPLPNGLIFEGVSEKPFQVIGGSTAQSTTLQLMDILLGVTHSPDKQAFLNEMRNYMPPGHRQLLLDVMDMPRKLTCMVADSEDSELTTAYSKCLAAVTQFRSYHIQMVTKYVVSASKKGSRENSYLANMGTGGTDLLPFLKALRDDTKKAVNQQ,train_WT_idx001282,nadph 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+train_WT_idx001349,train,CC(=O)Cc1ccccc1,MTEHLDVVIVGAGISGVSAAWHLQDRCPTKSYAILEKRESMGGTWDLFRYPGIRSDSDMYTLGFRFRPWTGRQAIADGKPILEYVKSTAAMYGIDRHIRFHHKVISADWSTAENRWTVHIQSHGTLSALTCEFLFLCSGYYNYDEGYSPRFAGSEDFVGPIIHPQHWPEDLDYDAKNIVVIGSGATAVTLVPALADSGAKHVTMLQRSPTYIVSQPDRDGIAEKLNRWLPETMAYTAVRWKNVLRQAAVYSACQKWPRRMRKMFLSLIQRQLPEGYDVRKHFGPHYNPWDQRLCLVPNGDLFRAIRHGKVEVVTDTIERFTATGIRLNSGRELPADIIITATGLNLQLFGGATATIDGQQVDITTTMAYKGMMLSGIPNMAYTVGYTNASWTLKADLVSEFVCRLLNYMDDNGFDTVVVERPGSDVEERPFMEFTPGYVLRSLDELPKQGSRTPWRLNQNYLRDIRLIRRGKIDDEGLRFAKRPAPVGV,train_WT_idx001349,nadph 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+train_WT_idx001357,train,CCOc1ccc2nc3ccc(=O)cc-3oc2c1,MALSQSVPFSATELLLASAIFCLVFWVLKGLRPRVPKGLKSPPEPWGWPLLGHVLTLGKNPHLALSRMSQRYGDVLQIRIGSTPVLVLSRLDTIRQALVRQGDDFKGRPDLYTSTLITDGQSLTFSTDSGPVWAARRRLAQNALNTFSIASDPASSSSCYLEEHVSKEAKALISRLQELMAGPGHFDPYNQVVVSVANVIGAMCFGQHFPESSDEMLSLVKNTHEFVETASSGNPLDFFPILRYLPNPALQRFKAFNQRFLWFLQKTVQEHYQDFDKNSVRDITGALFKHSKKGPRASGNLIPQEKIVNLVNDIFGAGFDTVTTAISWSLMYLVTKPEIQRKIQKELDTVIGRERRPRLSDRPQLPYLEAFILETFRHSSFLPFTIPHSTTRDTTLNGFYIPKKCCVFVNQWQVNHDPELWEDPSEFRPERFLTADGTAINKPLSEKMMLFGMGKRRCIGEVLAKWEIFLFLAILLQQLEFSVPPGVKVDLTPIYGLTMKHARCEHVQARLRFSIN,train_WT_idx001357,nadph 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+train_WT_idx001715,train,COS(=O)(=O)[O-].C[n+]1c2ccccc2nc2ccccc21,MAARLLLRSLRVLSARSATLPPPSARCSHSGAEARLETPSAKKLTDIGIRRIFSSEHDIFRESVRKFFQEEVIPYHEEWEKAGEVSRELWEKAGKQGLLGINIAEKHGGIGGDLLSTAVTWEEQAYSNCTGPGFSLHSDIVMPYIANYGTKEQIEQFIPQMTAGKCIGAIAMTEPGAGSDLQGVRTNAKRSGSDWILNGSKVFITNGWLSDLVIVVAVTNREARSPAHGISLFLVENGMKGFIKGKKLHKMGMKAQDTAELFFEDVRLPASALLGEENKGFYYLMQELPQERLLIADLAISACEFMFEETRNYVRQRKAFGKTVAHIQTVQHKLAELKTNICVTRAFVDSCLQLHETKRLDSASASMAKYWASELQNTVAYQCVQLHGGWGYMWEYPIAKAYVDARVQPIYGGTNEIMKELIARQIVSDS,train_WT_idx001715,nad+ 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+train_WT_idx001723,train,O=C([O-])/C=C/C(=O)[O-],MTASLTTKFLNNTYENPFMNASGVHCMTTQELDELANSKAGAFITKSATTLEREGNPEPRYISVPLGSINSMGLPNEGIDYYLSYVLNRQKNYPDAPAIFFSVAGMSIDENLNLLRKIQDSEFNGITELNLSCPNVPGKPQVAYDFDLTKETLEKVFAFFKKPLGVKLPPYFDFAHFDIMAKILNEFPLAYVNSINSIGNGLFIDVEKESVVVKPKNGFGGIGGEYVKPTALANVRAFYTRLRPEIKVIGTGGIKSGKDAFEHLLCGASMLQIGTELQKEGVKIFERIEKELKDIMEAKGYTSIDQFRGKLNSI,train_WT_idx001723,nad+ +train_WT_idx001724,train,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MIIGVPKEIKNNENRVALTPGGVSQLISNGHRVLVETGAGLGSGFENEAYESAGAEIIADPKQVWDAEMVMKVKEPLPEEYVYFRKGLVLFTYLHLAAEPELAQALKDKGVTAIAYETVSEGRTLPLLTPMSEVAGRMAAQIGAQFLEKPKGGKGILLAGVPGVSRGKVTIIGGGVVGTNAAKMAVGLGADVTIIDLNADRLRQLDDIFGHQIKTLISNPVNIADAVAEADLLICAVLIPGAKAPTLVTEEMVKQMKPGSVIVDVAIDQGGIVETVDHITTHDQPTYEKHGVVHYAVANMPGAVPRTSTIALTNVTVPYALQIANKGAVKALADNTALRAGLNTANGHVTYEAVARDLGYEYVPAEKALQDESSVAGA,train_WT_idx001724,l-serine +train_WT_idx001725,train,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MIIGVPKEIKNNENRVALTPGGVSQLISNGHRVLVETGAGLGSGFENEAYESAGAEIIADPKQVWDAEMVMKVKEPLPEEYVYFRKGLVLFTYLHLAAEPELAQALKDKGVTAIAYETVSEGRTLPLLTPMSEVAGRMAAQIGAQFLEKPKGGKGILLAGVPGVSRGKVTIIGGGVVGTNAAKMAVGLGADVTIIDLNADRLRQLDDIFGHQIKTLISNPVNIADAVAEADLLICAVLIPGAKAPTLVTEEMVKQMKPGSVIVDVAIDQGGIVETVDHITTHDQPTYEKHGVVHYAVANMPGAVPRTSTIALTNVTVPYALQIANKGAVKALADNTALRAGLNTANGHVTYEAVARDLGYEYVPAEKALQDESSVAGA,train_WT_idx001725,nadph +train_WT_idx001726,train,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MANQRMLGFVHTAQRMPDKRPAAERRQDFAEIYARFSDERANEQANRCSQCGVPFCQVHCPVSNNIPDWLKLTSEGRLEEAYEVSQATNNFPEICGRICPQDRLCEGNCVIEQSTHGAVTIGSVEKYINDTAWDQGWVKPRTPSRELGLSVGVIGAGPAGLAAAEELRAKGYEVHVYDRYDRMGGLLVYGIPGFKLEKSVVERRVKLLADAGVIYHPNFEVGRDASLPELRRKHVAVLVATGVYKARDIKAPGSGLGNIVAALDYLTTSNKVSLGDTVEAYENGSLNAAGKHVVVLGGGDTAMDCVRTAIRQGATSVKCLYRRDRKNMPGSQREVAHAEEEGVEFIWQAAPEGFTGDTVVTGVRAVRIHLGVADATGRQTPQVIEGSEFTVQADLVIKALGFEPEDLPNAFDEPELKVTRWGTLLVDHRTKMTNMDGVFAAGDIVRGASLVVWAIRDGRDAAEGIHAYAKAKAEAPVAVAAE,train_WT_idx001726,nadph +train_WT_idx001727,train,N[C@@H](CCC(=O)O)C(=O)O,MSKYVDRVIAEVEKKYADEPEFVQTVEEVLSSLGPVVDAHPEYEEVALLERMVIPERVIEFRVPWEDDNGKVHVNTGYRVQFNGAIGPYKGGLRFAPSVNLSIMKFLGFEQAFKDSLTTLPMGGAKGGSDFDPNGKSDREVMRFCQAFMTELYRHIGPDIDVPAGDLGVGAREIGYMYGQYRKIVGGFYNGVLTGKARSFGGSLVRPEATGYGSVYYVEAVMKHENDTLVGKTVALAGFGNVAWGAAKKLAELGAKAVTLSGPDGYIYDPEGITTEEKINYMLEMRASGRNKVQDYADKFGVQFFPGEKPWGQKVDIIMPCATQNDVDLEQAKKIVANNVKYYIEVANMPTTNEALRFLMQQPNMVVAPSKAVNAGGVLVSGFEMSQNSERLSWTAEEVDSKLHQVMTDIHDGSAAAAERYGLGYNLVAGANIVGFQKIADAMMAQGIAW,train_WT_idx001727,nadph +train_WT_idx001728,train,O=C(O)CCC(=O)C(=O)O,MSKYVDRVIAEVEKKYADEPEFVQTVEEVLSSLGPVVDAHPEYEEVALLERMVIPERVIEFRVPWEDDNGKVHVNTGYRVQFNGAIGPYKGGLRFAPSVNLSIMKFLGFEQAFKDSLTTLPMGGAKGGSDFDPNGKSDREVMRFCQAFMTELYRHIGPDIDVPAGDLGVGAREIGYMYGQYRKIVGGFYNGVLTGKARSFGGSLVRPEATGYGSVYYVEAVMKHENDTLVGKTVALAGFGNVAWGAAKKLAELGAKAVTLSGPDGYIYDPEGITTEEKINYMLEMRASGRNKVQDYADKFGVQFFPGEKPWGQKVDIIMPCATQNDVDLEQAKKIVANNVKYYIEVANMPTTNEALRFLMQQPNMVVAPSKAVNAGGVLVSGFEMSQNSERLSWTAEEVDSKLHQVMTDIHDGSAAAAERYGLGYNLVAGANIVGFQKIADAMMAQGIAW,train_WT_idx001728,nadph +train_WT_idx001729,train,N[C@@H](CCC(=O)O)C(=O)O,MSAKQVSKDEEKEALNLFLSTQTIIKEALRKLGYPGDMYELMKEPQRMLTVRIPVKMDNGSVKVFTGYRSQHNDAVGPTKGGVRFHPEVNEEEVKALSIWMTLKCGIANLPYGGGKGGIICDPRTMSFGELERLSRGYVRAISQIVGPTKDIPAPDVYTNSQIMAWMMDEYSRLREFDSPGFITGKPLVLGGSQGRETATAQGVTICIEEAVKKKGIKLQNARIIIQGFGNAGSFLAKFMHDAGAKVIGISDANGGLYNPDGLDIPYLLDKRDSFGMVTNLFTDVITNEELLEKDCDILVPAAISNQITAKNAHNIQASIVVEAANGPTTIDATKILNERGVLLVPDILASAGGVTVSYFEWVQNNQGYYWSEEEVAEKLRSVMVSSFETIYQTAATHKVDMRLAAYMTGIRKSAEASRFRGWV,train_WT_idx001729,"1,5-anhydro-d-fructose" +train_WT_idx001730,train,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSAKQVSKDEEKEALNLFLSTQTIIKEALRKLGYPGDMYELMKEPQRMLTVRIPVKMDNGSVKVFTGYRSQHNDAVGPTKGGVRFHPEVNEEEVKALSIWMTLKCGIANLPYGGGKGGIICDPRTMSFGELERLSRGYVRAISQIVGPTKDIPAPDVYTNSQIMAWMMDEYSRLREFDSPGFITGKPLVLGGSQGRETATAQGVTICIEEAVKKKGIKLQNARIIIQGFGNAGSFLAKFMHDAGAKVIGISDANGGLYNPDGLDIPYLLDKRDSFGMVTNLFTDVITNEELLEKDCDILVPAAISNQITAKNAHNIQASIVVEAANGPTTIDATKILNERGVLLVPDILASAGGVTVSYFEWVQNNQGYYWSEEEVAEKLRSVMVSSFETIYQTAATHKVDMRLAAYMTGIRKSAEASRFRGWV,train_WT_idx001730,"1,5-anhydro-d-fructose" +train_WT_idx001731,train,N,MSAKQVSKDEEKEALNLFLSTQTIIKEALRKLGYPGDMYELMKEPQRMLTVRIPVKMDNGSVKVFTGYRSQHNDAVGPTKGGVRFHPEVNEEEVKALSIWMTLKCGIANLPYGGGKGGIICDPRTMSFGELERLSRGYVRAISQIVGPTKDIPAPDVYTNSQIMAWMMDEYSRLREFDSPGFITGKPLVLGGSQGRETATAQGVTICIEEAVKKKGIKLQNARIIIQGFGNAGSFLAKFMHDAGAKVIGISDANGGLYNPDGLDIPYLLDKRDSFGMVTNLFTDVITNEELLEKDCDILVPAAISNQITAKNAHNIQASIVVEAANGPTTIDATKILNERGVLLVPDILASAGGVTVSYFEWVQNNQGYYWSEEEVAEKLRSVMVSSFETIYQTAATHKVDMRLAAYMTGIRKSAEASRFRGWV,train_WT_idx001731,"1,5-anhydro-d-fructose" +train_WT_idx001734,train,O=C(O)C(=O)Cc1ccccc1,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,train_WT_idx001734,"1,5-anhydro-d-fructose" +train_WT_idx001736,train,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,train_WT_idx001736,l-homoserine 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+train_WT_idx002111,train,N=c1nc([O-])c2c([nH]1)NC[C@H](CNc1ccc(C(=O)N[C@@H](CCC([O-])=N[C@@H](CCC(=O)[O-])C(=O)O)C(=O)O)cc1)N2,MQACCGGNSMASLQQPGRVQGSVFPPIMPPVTKFSQQLKFNISKPFRSSFLKRNLVSEMRASSVSLPNVEISSKEIPFEDYGLGEVDPEVRTIITKEKDRQFRSLELIASENFTSRAVMEAVGSCLTNKYSEGLPGKRYYGGNEYIDQLETLCQNRALAAFRLDSTKWGVNVQPLSGSPANFAVYTAILSPHDRIMGLDLPHGGHLSHGFMTAKRRVSGTSIYFESMPYRLDESTGIVDYDMLEKTATLFRPKLIIAGASAYSRDFDYPRMRKIADSVGAFLMMDMAHISGLVAASVVADPFEYCDIVTTTTHKSLRGPRGGMIFFRKDPINGVDLESAVNNAVFPGLQGGPHNHTIGGLAVCLKHAQSPEFKAYQKRVVSNCRALANRLVELGFKLVSGGSDNHLVLVDLRPMGMDGARVEKILDMASITLNKNSVPGDKSALVPGGIRIGSPAMTTRGLSEKDFVVVADFIKEGVEITMEAKKAAPGSKLQDFNKFVTSPEFPLKERVKSLKERVETFTSRFPIPGV,train_WT_idx002111,nad+ 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+train_WT_idx002115,train,N[C@@H](CO)C(=O)O,MLKREMNIADYDAELWQAMEQEKVRQEEHIELIASENYTSPRVMQAQGSQLTNKYAEGYPGKRYYGGCEYVDIVEQLAIDRAKELFGADYANVQPHSGSQANFAVYTALLEPGDTVLGMNLAHGGHLTHGSPVNFSGKLYNIVPYGIDATGHIDYADLEKQAKEHKPKMIIGGFSAYSGVVDWAKMREIADSIGAYLFVDMAHVAGLVAAGVYPNPVPHAHVVTTTTHKTLAGPRGGLILAKGGSEELYKKLNSAVFPGGQGGPLMHVIAGKAVALKEAMEPEFKTYQQQVAKNAKAMVEVFLERGYKVVSGGTDNHLFLVDLVDKNLTGKEADAALGRANITVNKNSVPNDPKSPFVTSGIRVGTPAITRRGFKEAEAKELAGWMCDVLDSINDEAVIERIKGKVLDICARYPVYA,train_WT_idx002115,nad+ +train_WT_idx002116,train,N[C@H](CO)C(=O)O,MFNNEPLEQIDKELHDILADEEKRQRETINLIASENLTNGAVRECLGNRVSNKYSEGYPKKRYYGGNDFIDKIEELCQKRALEAFNVSDEEWGVNVQPLSGSAANVQALYALVGVKGKIMGMHLCSGGHLTHGFFDEKKKVSITSDMFESKLYKCNSQGYVDLDAVREMALSFKPKVIICGYTSYPRDIDYQQFRQICDEVNAYLFADISHISSFVACNILNNPFLHADVVTTTTHKILRGPRSALIFFNKKRNPGIEQKINSAVFPSFQGGPHNNKIAAVACQLKEVHSPAFKEYTQQVLLNSKALAKALISKQIDLVTNGTDNHLIVVDLRKFSITGSKLQETCNAINVSLNKNTIPSDVDCVSPSGVRIGTPAMTTRGAKEKDMEFIADVLARAIKITVDLQEQYGKKLVDFKKGLPGNAQLQQLKQEVVTWAGALPFP,train_WT_idx002116,nad+ 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+train_WT_idx002120,train,N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2,MFNNDPLQKYDKELFDLLEKEKNRQIETINLIASENLTNTAVRECLGDRISNKYSEGYPHKRYYGGNDYVDKIEELCYKRALEAFNVSEEEWGVNVQPLSGSAANVQALYALVGVKGKIMGMHLCSGGHLTHGFFDEKKKVSITSDLFESKLYKCNSEGYVDMESVRNLALSFQPKVIICGYTSYPRDIDYKGFREICDEVNAYLFADISHISSFVACNLLNNPFTYADVVTTTTHKILRGPRSALIFFNKKRNPGIDQKINSSVFPSFQGGPHNNKIAAVACQLKEVNTPFFKEYTKQVLLNSKALAECLLKRNLDLVTNGTDNHLIVVDLRKYNITGSKLQETCNAINIALNKNTIPSDVDCVSPSGIRIGTPALTTRGCKEKDMEFIADMLLKAILLTDELQQKYGKKLVDFKKGLVNNPKIDELKKEVVQWAKNLPFA,train_WT_idx002120,mn2+ 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+train_WT_idx002123,train,N[C@@H](CO)C(=O)O,MALALRRLSSSVKKPISLLSSNGGSLRFMSSLSTAAMAESEKSRSSWIKQLNASLDEIDPEVADIIELEKARQWKGFELIPSENFTSLSVMQAVGSVMTNKYSEGYPGARYYGGNEYIDMAETLCQKRALEAFQLDPSKWGVNVQSLSGSPANFQVYTALLKPHERIMALDLPHGGHLSHGYQTDTKKISAVSIFFETMPYRLDENTGYIDYDQLEKSAVLFRPKLIVAGASAYARLYDYARIRKVCNKQKAVMLADMAHISGLVAAGVIPSPFEYADVVTTTTHKSLRGPRGAMIFFRKGLKEINKQGKEVMYDYEDRINQAVFPGLQGGPHNHTITGLAVALKQARTPEYKAYQDQVLRNCSKFAETLLAKGYDLVSGGTDNHLVLVNLKNKGIDGSRVEKVLELVHIAANKNTVPGDVSAMVPGGIRMGTPALTSRGFIEEDFAKVAEYFDLAVKIALKIKAESQGTKLKDFVATMQSNEKLQSEMSKLREMVEEYAKQFPTIGFEKETMRYKE,train_WT_idx002123,mn2+ 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+train_WT_idx002336,train,CC(C)=CCOP(=O)(O)OP(=O)(O)O,MSIDLKSRFLQVYDSLKSDLIHDPAFEFDDDSRNWVERMLDYNVPGGKLNRGLSVVDSYKLLKQEELTEDEVFLACALGWCIEWLQAYFLVLDDIMDESHTRRGQPCWFRLPKVGMIAVNDGVVLRNHIPRILKKHFRGKAYYADLLDLFNEVEFQTASGQMIDLITTLFGQKELSKYSLSTHQRIVKFKTAYYSFYLPVACALLMFGENLDDHVQVKDVLVEMGTYFQVQDDYLDCFGSPEVIGKIGTDIEDFKCSWLVVKALELADEQQKKLLNENYGRKDPASVAKVKELYHTLNLQGVFEDYENKSHEKIIKSIETHPSKAVQEVLKSFLGKIFKRQK,train_WT_idx002336,"9alpha,11beta-prostaglandin f2" +train_WT_idx002337,train,C=C(C)CCOP(=O)(O)OP(=O)(O)O,MSIDLKSRFLQVYDSLKSDLIHDPAFEFDDDSRNWVERMLDYNVPGGKLNRGLSVVDSYKLLKQEELTEDEVFLACALGWCIEWLQAYFLVLDDIMDESHTRRGQPCWFRLPKVGMIAVNDGVVLRNHIPRILKKHFRGKAYYADLLDLFNEVEFQTASGQMIDLITTLFGQKELSKYSLSTHQRIVKFKTAYYSFYLPVACALLMFGENLDDHVQVKDVLVEMGTYFQVQDDYLDCFGSPEVIGKIGTDIEDFKCSWLVVKALELADEQQKKLLNENYGRKDPASVAKVKELYHTLNLQGVFEDYENKSHEKIIKSIETHPSKAVQEVLKSFLGKIFKRQK,train_WT_idx002337,nadh 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+train_WT_idx002341,train,N=C(N)NCCCCN,MERAFIEWYPRGYGVAFKIKKKIYEKLSKYQKIEVYETEGFGRLLALDGTVQLVTLGERSYHEPLVHPAMLAHPKPKRVLVIGGGDGGTVREVLQHDVDEVIMVEIDEDVIMVSKDLIKIDNGLLEAMLNGKHEKAKLTIGDGFEFIKNNRGFDVIIADSTDPVGPAKVLFSEEFYRYVYDALNNPGIYVTQAGSVYLFTDELISAYKEMKKVFDRVYYYSFPVIGYASPWAFLVGVKGDIDFTKIDRERAKKLQLEYYDPLMHETLFQMPKYIRETLQRL,train_WT_idx002341,4-chlorobenzaldehyde +train_WT_idx002342,train,N=C(N)NCCCCN,MDYGMYFFEHVTPYETLVRRMERVIASGKTPFQDYFLFESKGFGKVLILDKDVQSTERDEYIYHETLVHPAMLTHPEPKRVLIVGGGEGATLREVLKHPTVEKAVMVDIDGELVEVAKRHMPEWHQGAFDDPRAVLVIDDARAYLERTEERYDVVIIDLTDPVGEDNPARLLYTVEFYRLVKAHLNPGGVMGMQAGMILLTHHRVHPVVHRTVREAFRYVRSYKNHIPGFFLNFGFLLASDAFDPAAFSEGVIEARIRERNLALRHLTAPYLEAMFVLPKDLLEALEKETMVSTDQNPFYVTPEGEARQAPYKG,train_WT_idx002342,"5beta-androstane-3alpha,17beta-diol" +train_WT_idx002346,train,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MKIYTKNGDKGQTRIIGKQILYKNDPRVAAYGEVDELNSWVGYTKSLINSHTQVLSNELEEIQQLLFDCGHDLATPADDERHSFKFKQEQPTVWLEEKIDNYTQVVPAVKKFILPGGTQLASALHVARTITRRAERQIVQLMREEQINQDVLIFINRLSDYFFAAARYANYLEQQPDMLYRNSKDVFR,train_WT_idx002346,"17alpha,20alpha-dihydroxypregn-4-en-3-one" +train_WT_idx002347,train,O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,MKIYTKNGDKGQTRIIGKQILYKNDPRVAAYGEVDELNSWVGYTKSLINSHTQVLSNELEEIQQLLFDCGHDLATPADDERHSFKFKQEQPTVWLEEKIDNYTQVVPAVKKFILPGGTQLASALHVARTITRRAERQIVQLMREEQINQDVLIFINRLSDYFFAAARYANYLEQQPDMLYRNSKDVFR,train_WT_idx002347,20alpha-hydroxy-4-pregnen-3-one +train_WT_idx002349,train,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MKIYTKNGDKGQTRIIGKQILYKNDPRVAAYGEVDELNSWVGYTKSLINSHTQVLSNELEEIQQLLFDCGHDLATPADDERHSFKFKQEQPTVWLEEKIDNYTQVVPAVKKFILPGGTQLASALHVARTITRRAERQIVQLMREEQINQDVLIFINRLSDYFFAAARYANYLEQQPDMLYRNSKDVFR,train_WT_idx002349,4-androsten-3alpha-ol-17-one +train_WT_idx002350,train,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKIYTKNGDKGQTRIIGKQILYKNDPRVAAYGEVDELNSWVGYTKSLINSHTQVLSNELEEIQQLLFDCGHDLATPADDERHSFKFKQEQPTVWLEEKIDNYTQVVPAVKKFILPGGTQLASALHVARTITRRAERQIVQLMREEQINQDVLIFINRLSDYFFAAARYANYLEQQPDMLYRNSKDVFR,train_WT_idx002350,20alpha-hydroxy-5beta-pregnan-3-one +train_WT_idx002351,train,O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1,MDFYYLPGSAPCRAVQMTAAAVGVELNLKLTNLMAGEHMKPEFLKINPQHCIPTLVDNGFALWESRAICTYLAEKYGKDDKLYPKDPQKRAVVNQRLYFDMGTLYQRFADYYYPQIFAKQPANAENEKKMKDAVDFLNTFLDGHKYVAGDSLTIADLTVLATVSTYDVAGFELAKYPHVAAWYERTRKEAPGAAINEAGIEEFRKYFEK,train_WT_idx002351,5beta-androstane-17beta-ol-3-one +train_WT_idx002352,train,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MAEKPKLHYSNIRGRMESIRWLLAAAGVEFEEKFIKSAEDLDKLRNDGYLMFQQVPMVEIDGMKLVQTRAILNYIASKYNLYGKDIKEKALIDMYIEGIADLGEMILLLPFSQPEEQDAKLALIQEKTKNRYFPAFEKVLKSHGQDYLVGNKLSRADIHLVELLYYVEELDSSLISSFPLLKALKTRISNLPTVKKFLQPGSPRKPPMDEKSLEESRKIFRF,train_WT_idx002352,glycolaldehyde +train_WT_idx002356,train,O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1,MADLKQLMDNEVLMAFTSYATIILAKMMFLSSATAFQRLTNKVFANPEDCAGFGKGENAKKFLRTDEKVERVRRAHLNDLENIVPFLGIGLLYSLSGPDLSTALIHFRIFVGARIYHTIAYLTPLPQPNRGLAFFVGYGVTLSMAYRLLRSRLYL,train_WT_idx002356,"9alpha,11beta-prostaglandin f2" 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+train_WT_idx002617,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSFDDLHKATERAVIQAVDQICDDFEVTPEKLDELTAYFIEQMEKGLAPPKEGHTLASDKGLPMIPAFVTGSPNGTERGVLLAADLGGTNFRICSVNLHGDHTFSMEQMKSKIPDDLLDDENVTSDDLFGFLARRTLAFMKKYHPDELAKGKDAKPMKLGFTFSYPVDQTSLNSGTLIRWTKGFRIADTVGKDVVQLYQEQLSAQGMPMIKVVALTNDTVGTYLSHCYTSDNTDSMTSGEISEPVIGCIFGTGTNGCYMEEINKITKLPQELRDKLIKEGKTHMIINVEWGSFDNELKHLPTTKYDVVIDQKLSTNPGFHLFEKRVSGMFLGEVLRNILVDLHSQGLLLQQYRSKEQLPRHLTTPFQLSSEVLSHIEIDDSTGLRETELSLLQSLRLPTTPTERVQIQKLVRAISRRSAYLAAVPLAAILIKTNALNKRYHGEVEIGCDGSVVEYYPGFRSMLRHALALSPLGAEGERKVHLKIAKDGSGVGAALCALVA,train_WT_idx002617,2-hydroxyoctanoate +train_WT_idx002618,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSALPQLYIQCNPLLDVSAPVDDAFLEKYKVQKTSACLMEEIHKGIFEELEQHPNVTYVPGGSGLNTARVAQWIAQAPKSSLFNYVGCASDDKYGKILKEAAEKNGVNMHLEYTTKAPTGSCAVCISGKDRSLVANLSAANLLSADHMHSSDVVETLKGCQLYYLTGFTLTIDVNYVLQVAEAARASGGQFMMNLSAPFVLQYFTESFNKAAPYLDVIFGNEVEAKALADAMKWNPASTHNLAKKAAMELPYSGTRDRIVDFTQGSQPTVYATRSGKTGSVTVQPIAHDIIVDLNGAGDAFVGGFLAAYAMSCSIQRCCEVGNYAAGVIIQHNGCTYPEKPSISP,train_WT_idx002618,2-hydroxyhexanoate +train_WT_idx002619,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,MSALPQLYIQCNPLLDVSAPVDDAFLEKYKVQKTSACLMEEIHKGIFEELEQHPNVTYVPGGSGLNTARVAQWIAQAPKSSLFNYVGCASDDKYGKILKEAAEKNGVNMHLEYTTKAPTGSCAVCISGKDRSLVANLSAANLLSADHMHSSDVVETLKGCQLYYLTGFTLTIDVNYVLQVAEAARASGGQFMMNLSAPFVLQYFTESFNKAAPYLDVIFGNEVEAKALADAMKWNPASTHNLAKKAAMELPYSGTRDRIVDFTQGSQPTVYATRSGKTGSVTVQPIAHDIIVDLNGAGDAFVGGFLAAYAMSCSIQRCCEVGNYAAGVIIQHNGCTYPEKPSISP,train_WT_idx002619,methyl (s)-mandelate +train_WT_idx002621,train,O=C(CO)CO,MTYLFNQPSSFARELTEGFVAAHADKVRQVPGGVVRSTRSREGGVAIVVGGGSGHYPAFAGLVGQGLAHGAAMGNLFASPSAQQICSVARAAHNGGGVLLTFGNYAGDVLHFGQAKARLNAEGIPCELLAVTDDISSAPLNEWQKRRGVAGDLMVFKAVSAAAEAGYDLAAVLEVAERANQRTRSLGVAFSGCTLPGAEHPLFTVPEGMMAVGMGIHGEPGIRDVPISTADELAELLVSSLLKEVPHGITTLSGQRISVVLNGLGGVKYEELFVVYRRVSQLLVEQGLTVVEPEVGELVTSFNMAGLSLTLFWLDEELERFWRAPADAPAFRKGSMSPGEPLAERTFVAELEVIPNATAASKAAAHCVAAALNAARDIVLANVTELGRIDAIAGDGDHGIGMERGVIAAADKATEMLERQAGAGTLLQRAADAWADQAGGTSGAIWGVALNALGTVLGDEQRPDGRRVADGVRQAKESVMHFGKAKPGDKTLVDALIPFSLALTQRVETGMSLPEAWQQAAQCAQQAADDTAQLLPKIGRARPLAEKSLGTPDAGAISLAMILDAVSAVLNSDTTSTSSHQTATQAESER,train_WT_idx002621,hydroquinone +train_WT_idx002622,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MASYPCHQHASAFDQAARSRGHSNRRTALRPRRQQEATEVRLEQKMPTLLRVYIDGPHGMGKTTTTQLLVALGSRDDIVYVPEPMTYWQVLGASETIANIYTTQHRLDQGEISAGDAAVVMTSAQITMGMPYAVTDAVLAPHIGGEAGSSHAPPPALTLIFDRHPIAALLCYPAARYLMGSMTPQAVLAFVALIPPTLPGTNIVLGALPEDRHIDRLAKRQRPGERLDLAMLAAIRRVYGLLANTVRYLQGGGSWREDWGQLSGTAVPPQGAEPQSNAGPRPHIGDTLFTLFRAPELLAPNGDLYNVFAWALDVLAKRLRPMHVFILDYDQSPAGCRDALLQLTSGMVQTHVTTPGSIPTICDLARTFAREMGEAN,train_WT_idx002622,guaiacol +train_WT_idx002623,train,N=c1nc(O)c2ncn(COC(CO)CO)c2[nH]1,MASYPCHQHASAFDQAARSRGHSNRRTALRPRRQQEATEVRLEQKMPTLLRVYIDGPHGMGKTTTTQLLVALGSRDDIVYVPEPMTYWQVLGASETIANIYTTQHRLDQGEISAGDAAVVMTSAQITMGMPYAVTDAVLAPHIGGEAGSSHAPPPALTLIFDRHPIAALLCYPAARYLMGSMTPQAVLAFVALIPPTLPGTNIVLGALPEDRHIDRLAKRQRPGERLDLAMLAAIRRVYGLLANTVRYLQGGGSWREDWGQLSGTAVPPQGAEPQSNAGPRPHIGDTLFTLFRAPELLAPNGDLYNVFAWALDVLAKRLRPMHVFILDYDQSPAGCRDALLQLTSGMVQTHVTTPGSIPTICDLARTFAREMGEAN,train_WT_idx002623,syringaldazine +train_WT_idx002624,train,Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O,MASYPCHQHASAFDQAARSRGHSNRRTALRPRRQQEATEVRLEQKMPTLLRVYIDGPHGMGKTTTTQLLVALGSRDDIVYVPEPMTYWQVLGASETIANIYTTQHRLDQGEISAGDAAVVMTSAQITMGMPYAVTDAVLAPHIGGEAGSSHAPPPALTLIFDRHPIAALLCYPAARYLMGSMTPQAVLAFVALIPPTLPGTNIVLGALPEDRHIDRLAKRQRPGERLDLAMLAAIRRVYGLLANTVRYLQGGGSWREDWGQLSGTAVPPQGAEPQSNAGPRPHIGDTLFTLFRAPELLAPNGDLYNVFAWALDVLAKRLRPMHVFILDYDQSPAGCRDALLQLTSGMVQTHVTTPGSIPTICDLARTFAREMGEAN,train_WT_idx002624,dopamine +train_WT_idx002625,train,Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O,MAGFPGKEAGPPGGWRKCQEDESPENERHENFYAEIDDFAPSVLTPTGSDSGAGEEDDDGLYQVPTHWPPLMAPTGLSGERVPCRTQAAVTSNTGNSPGSRHTSCPFTLPRGAQPPAPAHQKPTAPTPKPRSRECGPSKTPDPFSWFRKTSCTEGGADSTSRSFMYQKGFEEGLAGLGLDDKSDCESEDESNFRRPSSHSALKQKNGGKGKPSGLFEHLAAHGREFSKLSKHAAQLKRLSGSVMNVLNLDDAQDTRQAKAQRKESMRVPIVTHLTNHVPVIKPACSLFLEGAPGVGKTTMLNHLKAVFGDLTIVVPEPMRYWTHVYENAIKAMHKNVTRARHGREDTSAEVLACQMKFTTPFRVLASRKRSLLVTESGARSVAPLDCWILHDRHLLSASVVFPLMLLRSQLLSYSDFIQVLATFTADPGDTIVWMKLNVEENMRRLKKRGRKHESGLDAGYLKSVNDAYHAVYCAWLLTQYFAPEDIVKVCAGLTTITTVCHQSHTPIIRSGVAEKLYKNSIFSVLKEVIQPFRADAVLLEVCLAFTRTLAYLQFVLVDLSEFQDDLPGCWTEIYMQALKNPAIRSQFFDWAGLSKVISDFERGNRD,train_WT_idx002625,catechol +train_WT_idx002626,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MYETYHSGWIECITGSMFSGKSEELIRRLRRGIYAKQKVVVFKPAIDDRYHKEKVVSHNGNAIEAINISKASEIMTHDLTNVDVIGIDEVQFFDDEIVSIVEKLSADGHRVIVAGLDMDFRGEPFEPMPKLMAVSEQVTKLQAVCAVCGSSSSRTQRLINGKPAKIDDPIILVGANESYEPRCRAHHIVAPSDNNKEEL,train_WT_idx002626,"2,6-dimethoxyphenol" +train_WT_idx002628,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MASYPGHQHASAFDQAARSRGHSNRRTALRPRRQQEATEVRPEQKMPTLLRVYIDGPHGMGKTTTTQLLVALGSRDDIVYVPEPMTYWRVLGASETIANIYTTQHRLDQGEISAGDAAVVMTSAQITIGMPYAVTDAVLAPHIGGEAGSSHAPPPALTLIFDRHPIAALLCYPAARYLMGSMTPQAVLAFVALIPPTLPGTNIVLGALPEDRHIDRLAKRQRPGERLDLAMLAAIRRVYGLLANTVRYLQGGGSWREDWGQLSGTAVPPQGAEPQSNAGPRPHIGDTLFTLFRAPELLAPNGDLYNVFAWALDVLAKRLRPMHVFILDYDQSPAGCRDALLQLTSGMIQTHVTTPGSIPTICDLARTFAREMGEAN,train_WT_idx002628,"1,2,3-trihydroxybenzene" +train_WT_idx002629,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MASYPCHQHASAFDQAARSRGHSNRRTALRPRRQQEATEVRLEQKMPTLLRVYIDGPHGMGKTTTTQLLVALGSRDDIVYVPEPMTYWQVLGASETIANIYTTQHRLDQGEISAGDAAVVMTSAQITMGMPYAVTDAVLAPHVGGEAGSSHAPPPALTLIFDRHPIAALLCYPAARYLMGSMTPQAVLAFVALIPPTLPGTNIVLGALPEDRHIDRLAKRQRPGERLDLAMLAAIRRVYGLLANTVRYLQGGGSWWEDWGQLSGTAVPPQGAEPQSNAGPRPHIGDTLFTLFRAPELLAPNGDLYNVFAWALDVLAKRLRPMHVFILDYDQSPAGCRDALLQLTSGMVQTHVTTPGSIPTICDLARTFAREMGEAN,train_WT_idx002629,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002630,train,N=c1nc(O)c2ncn(COC(CO)CO)c2[nH]1,MASYPGHQHASAFDQAARSRGHSNRRTALRPRRQQEATEVRPEQKMPTLLRVYIDGPHGMGKTTTTQLLVALGSRDDIVYVPEPMTYWRVLGASETIANIYTTQHRLDQGEISAGDAAVVMTSAQITIGMPYAVTDAVLAPHIGGEAGSSHAPPPALTLIFDRHPIAALLCYPAARYLMGSMTPQAVLAFVALIPPTLPGTNIVLGALPEDRHIDRLAKRQRPGERLDLAMLAAIRRVYGLLANTVRYLQGGGSWREDWGQLSGTAVPPQGAEPQSNAGPRPHIGDTLFTLFRAPELLAPNGDLYNVFAWALDVLAKRLRPMHVFILDYDQSPAGCRDALLQLTSGMIQTHVTTPGSIPTICDLARTFAREMGEAN,train_WT_idx002630,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002632,train,Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O,MIVTQIAGKIQVIFGPMFSGKTTELIRRIKRFNFANKKCLLIKYSKDTRYNDNIDKSFLVTHDKQNYQAFPCSILEDVKEQAQNYDVIGIDEGQFFPDVVQFSEDLANQGKTVIIAALDGTFQRKPFQSVIDLVSKAEYITKLTAVCMVCYNEAAFSKRIVESDDIELIGGIDKYISVCRGCYNSDQNEGNSTKPSKTARHSHSQSAPSVAPLAVNINPDDHLNNDY,train_WT_idx002632,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002633,train,[Mg+2],MNGGHIQLIIGPMFSGKSTELIRRVRRYQIAQYKCVTIKYSNDNRYGTGLWTHDKNNFEALEATKLCDVLESITDFSVIGIDEGQFFPDIVEFCERMANEGKIVIVAALDGTFQRKPFNNILNLIPLSEMVVKLTAVCMKCFKEASFSKRLGEETEIEIIGGNDMYQSVCRKCYIDS,train_WT_idx002633,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002634,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSAMREKGDIIIGIDAGTSVLKAVAFDFSGRQIESAAVRNTYVTGDHGAVTQSLAQTWQDCARALRDLGAKLPGLAQRTAAIAVTGQGDGTWLVGKDNRPVGDAWIWLDARAASTVTRLAAGPMNRARFEATGTGLNTCQQGAQMAHMDTIAPELLDNAEAALHCKDWLYLNLTGVRATDPSEASFTFGNFRTRQYDDVVIEALGLQKRRNLLPEIIDGSQSQHPLSAEAAAATGLLAGTPVSLGYVDMAMTALGAGVCGGTAGAGCSTIGSTGVHMRAKPVADIHLNKEGTGYVIALPIPGIVTQVQTNMGATINIDWILQVAADLMSTPEKPVSLGDLIPRLDDWFNASRPGAILYHPYISEAGERGPFVNANARAGFIGLSSRDRFPELVRSVVEGLGMATRDCYAAMGEMPAELRITGGAARSKALRGTLSAAVNAPVRVSAREEAGAAGAAMMAAVAIGAYPAMDDCIAEWVEPLLGASEAPDAARAHQYEELFVAYREARLALAPVWDKLASGK,train_WT_idx002634,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002635,train,N[C@@H](CO)C(=O)O,MNHIHEHLKLVPVDKIDLHETFEPLRLEKTKSSIEADDFIRHPILVTAMQHGRYMVIDGVHRYTSLKALGCKKVPVQEIHETQYSISTWQHKVPFGVWWETLQQEHRLPWTTETRQEAPFITMCHGDTEQYLYTKDLGEAHFQVWEKVVASYSGCCSVERIAQGTYPCLSQQDVLMKYQPLSYKEIEAVVHKGETVPAGVTRFNISGRCLNLQVPLALLKQDDDVEQLRNWKQFLADKFANMRCYTEKVYLVEQ,train_WT_idx002635,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002637,train,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MVIMEGFKIAMKVIDEIDKKIKPLIGWEKADEVVKIGADGTPTKRIDVIAENMAINILEKFSGGILISEEIGLKVVGDELEYIFILDPIDGTYNALKSIPIYSTSIAVAKIKGEDKKLIRENINNIDWIKSFIANKYTINDLYVGIVKNLATGDLYYAIKGEGSFLEKDGEKIKIETKNIKDLKEASVGLFVYGLSNDLLEFLKERKVRRVRLFGSMALEMCYVVSGALDAYINVNENSRLCDIAGAYVICREGNAIVTNKNGKPLNMKLHLMERTSLIVSNKYLHKKLIALFGNRWIIKPVKFGIVVREDKEEAINLAIEICKYLKDKNIPFCVEDFLRERVGGDKFDISAISHIIAIGGDGTILRASRLVNGETIPIIAVNMGKVGFLAEFCKDEVFEIIDKVIYGEYEIEKRSKLSCKIIKDNRVIKTPSALNEMVVITKNPAKILEFDVYVNDTLVENVRADGIIVSTPTGSTAYSLSAGGPIVEPNVDCFIISPICPFKLSSRPLVISASNRIKLKLKLEKPALLVIDGSVEYEINKDDELIFEKSDSYAYFVKGQSFYNKLSRCLGIK,train_WT_idx002637,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002639,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MAVFRSGLLVLTTPLASLAPRLASILTSAARLVNHTLYVHLQPGMSLEGPAQPQSSPVQATFEVLDFITHLYAGADVHRHLDVRILLTNIRTKSTFLPPLPTSVQNLAHPPEVVLTDFQTLDGSQYNPVKQQLVRYATSCYSCCPRLASVLLYSDYGIGEVPVEPLDVPLPSTIRPASPVAGSPKQPVRGYYRGAVGGTFDRLHNAHKVLLSVACILAQEQLVVGVADKDLLKSKLLPELLQPYTERVEHLSEFLVDIKPSLTFDVIPLLDPYGPAGSDPSLEFLVVSEETYRGGMAINRFRLENDLEELALYQIQLLKDLRHTENEEDKVSSSSFRQRMLGNLLRPPYERPELPTCLYVIGLTGISGSGKSSIAQRLKGLGAFVIDSDHLGHRAYAPGGPAYQPVVEAFGTDILHKDGIINRKVLGSRVFGNKKQLKILTDIMWPIIAKLAREEMDRAVAEGKRVCVIDAAVLLEAGWQNLVHEVWTAVIPETEAVRRIVERDGLSEAAAQSRLQSQMSGQQLVEQSHVVLSTLWEPHITQRQVEKAWALLQKRIPKTHQALD,train_WT_idx002639,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002640,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSMSNSLKKLSSCVLIDLDGTLINTDGVVGDILRKYLCKYGKQWDGRESLKIVGKTPVEAATTIVEDYELPCKVDEFNSEFYPLFSAQMDKIKSLPGANRLIRHLKCHGVPVALASNSSRANIESKISYHEGWKECFSVIVGSDEVSKGKPSPDIFLEAAKRLKKDPADCLVIEDSVPGVMAGKAAGTKVIAVPSLPKQTHLYTSADEVINSLLDIRLEKWGLPPFQDWIENTLPIDPWHIGGPVIKGFGRGSKVLGIPTANLSTKDYADELVEHPSGVYFGWAGLAKRGVFKMVMSIGWNPYFNNKEKTIEPWLLHDFTEDFYGEELRLIIVGYIRPEANFSSLESLIAKIHEDREVAEKALDLPSYAKFKGDPYLTK,train_WT_idx002640,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002641,train,[Mg+2],MSMSNSLKKLSSCVLIDLDGTLINTDGVVGDILRKYLCKYGKQWDGRESLKIVGKTPVEAATTIVEDYELPCKVDEFNSEFYPLFSAQMDKIKSLPGANRLIRHLKCHGVPVALASNSSRANIESKISYHEGWKECFSVIVGSDEVSKGKPSPDIFLEAAKRLKKDPADCLVIEDSVPGVMAGKAAGTKVIAVPSLPKQTHLYTSADEVINSLLDIRLEKWGLPPFQDWIENTLPIDPWHIGGPVIKGFGRGSKVLGIPTANLSTKDYADELVEHPSGVYFGWAGLAKRGVFKMVMSIGWNPYFNNKEKTIEPWLLHDFTEDFYGEELRLIIVGYIRPEANFSSLESLIAKIHEDREVAEKALDLPSYAKFKGDPYLTK,train_WT_idx002641,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002642,train,O=CC(O)CO,MSQFFFNQRTHLVSDVIDGAIIASPWNNLARLESDPAIRIVVRRDLNKNNVAVISGGGSGHEPAHVGFIGKGMLTAAVCGDVFASPSVDAVLTAIQAVTGEAGCLLIVKNYTGDRLNFGLAAEKARRLGYNVEMLIVGDDISLPDNKHPRGIAGTILVHKIAGYFAERGYNLATVLREAQYAASNTFSLGVALSSCHLPQETDAAPRHHPGHAELGMGIHGEPGASVIDTQNSAQVVNLMVDKLLAALPETGRLAVMINNLGGVSVAEMAIITRELASSPLHSRIDWLIGPASLVTALDMKGFSLTAIVLEESIEKALLTEVETSNWPTPVPPREITCVVSSHASARVEFQPSANALVAGIVELVTATLSDLETHLNALDAKVGDGDTGSTFAAAAREIASLLHRQQLPLNNLATLFALIGERLTVVMGGSSGVLMSIFFTAAGQKLEQGANVVEALNTGLAQMKFYGGADEGDRTMIDALQPALTSLLAQPKNLQAAFDAAQAGAERTCLSSKANAGRASYLSSESLLGNMDPGAQRLAMVFKALAESELG,train_WT_idx002642,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002643,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSQFFFNQRTHLVSDVIDGAIIASPWNNLARLESDPAIRIVVRRDLNKNNVAVISGGGSGHEPAHVGFIGKGMLTAAVCGDVFASPSVDAVLTAIQAVTGEAGCLLIVKNYTGDRLNFGLAAEKARRLGYNVEMLIVGDDISLPDNKHPRGIAGTILVHKIAGYFAERGYNLATVLREAQYAASNTFSLGVALSSCHLPQETDAAPRHHPGHAELGMGIHGEPGASVIDTQNSAQVVNLMVDKLLAALPETGRLAVMINNLGGVSVAEMAIITRELASSPLHSRIDWLIGPASLVTALDMKGFSLTAIVLEESIEKALLTEVETSNWPTPVPPREITCVVSSHASARVEFQPSANALVAGIVELVTATLSDLETHLNALDAKVGDGDTGSTFAAAAREIASLLHRQQLPLNNLATLFALIGERLTVVMGGSSGVLMSIFFTAAGQKLEQGANVVEALNTGLAQMKFYGGADEGDRTMIDALQPALTSLLAQPKNLQAAFDAAQAGAERTCLSSKANAGRASYLSSESLLGNMDPGAQRLAMVFKALAESELG,train_WT_idx002643,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002644,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MEEKQILCVGLVVLDVISLVDKYPKEDSEIRCLSQRWQRGGNASNSCTVLSLLGAPCAFMGSMAPGHVADFLVADFRRRGVDVSQVAWQSKGDTPSSCCIINNSNGNRTIVLHDTSLPDVSATDFEKVDLTQFKWIHIEGRNASEQVKMLQRIDAHNTRQPPEQKIRVSVEVEKPREELFQLFGYGDVVFVSKDVAKHLGFQSAEEALRGLYGRVRKGAVLVCAWAEEGADALGPDGKLLHSDAFPPPRVVDTLGAGDTFNASVIFSLSQGRSVQEALRFGCQVAGKKCGLQGFDGIV,train_WT_idx002644,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002645,train,OC1OC[C@@H](O)[C@@H](O)[C@H]1O,MEEKQILCVGLVVLDVISLVDKYPKEDSEIRCLSQRWQRGGNASNSCTVLSLLGAPCAFMGSMAPGHVADFLVADFRRRGVDVSQVAWQSKGDTPSSCCIINNSNGNRTIVLHDTSLPDVSATDFEKVDLTQFKWIHIEGRNASEQVKMLQRIDAHNTRQPPEQKIRVSVEVEKPREELFQLFGYGDVVFVSKDVAKHLGFQSAEEALRGLYGRVRKGAVLVCAWAEEGADALGPDGKLLHSDAFPPPRVVDTLGAGDTFNASVIFSLSQGRSVQEALRFGCQVAGKKCGLQGFDGIV,train_WT_idx002645,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002646,train,OCC1(O)OC[C@H](O)[C@@H](O)[C@@H]1O,MEEKQILCVGLVVLDVISLVDKYPKEDSEIRCLSQRWQRGGNASNSCTVLSLLGAPCAFMGSMAPGHVADFLVADFRRRGVDVSQVAWQSKGDTPSSCCIINNSNGNRTIVLHDTSLPDVSATDFEKVDLTQFKWIHIEGRNASEQVKMLQRIDAHNTRQPPEQKIRVSVEVEKPREELFQLFGYGDVVFVSKDVAKHLGFQSAEEALRGLYGRVRKGAVLVCAWAEEGADALGPDGKLLHSDAFPPPRVVDTLGAGDTFNASVIFSLSQGRSVQEALRFGCQVAGKKCGLQGFDGIV,train_WT_idx002646,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002647,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKTKFCTGGEAEPSPLGLLLSCGSGSAAPAPGVGQQRDAASDLESKQLGGQQPPLALPPPPPLPLPLPLPQPPPPQPPADEQPEPRTRRRAYLWCKEFLPGAWRGLREDEFHISVIRGGLSNMLFQCSLPDTTATLGDEPRKVLLRLYGAILQMRSCNKEGSEQAQKENEFQGAEAMVLESVMFAILAERSLGPKLYGIFPQGRLEQFIPSRRLDTEELSLPDISAEIAEKMATFHGMKMPFNKEPKWLFGTMEKYLKEVLRIKFTEESRIKKLHKLLSYNLPLELENLRSLLESTPSPVVFCHNDCQEGNILLLEGRENSEKQKLMLIDFEYSSYNYRGFDIGNHFCEWMYDYSYEKYPFFRANIRKYPTKKQQLHFISSYLPAFQNDFENLSTEEKSIIKEEMLLEVNRFALASHFLWGLWSIVQAKISSIEFGYMDYAQARFDAYFHQKRKLGV,train_WT_idx002647,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002648,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKVGIDAGGTLIKIVQEQDNQRTFKTELTKNIDQVVEWLNQQQIEKLCLTGGNAGVIAENINIPAQIFVEFDAASQGLGILLKEQGHDLADYIFANVGTGTSLHYFDGQSQRRVGGIGTGGGMIQGLGYLLSQITDYKQLTDMAQHGDRNTIDLKVRHIYKDTEPPIPGDLTAANFGHVLHHLDADFTPSNKLAAVIGVVGEVVTTMAITVAREFKTENIVYIGSSFHNNALLRKVVEDYTVLRGCKPYYVENGAFSGAIGALYLEK,train_WT_idx002648,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002649,train,CC(C)(CO)[C@@H](O)C(O)=NCCC(=O)[O-],MYLLVDVGNTHSVFSITEDGKTFRRWRLSTGVFQTEDELFSHLHPLLGDAMREIKGIGVASVVPTQNTVIERFSQKYFHISPIWVKAKNGCVKWNVKNPSEVGADRVANVVAFVKEYGKNGIIIDMGTATTVDLVVNGSYEGGAILPGFFMMVHSLFRGTAKLPLVEVKPADFVVGKDTEENIRLGVVNGSVYALEGIIGRIKEVYGDLPVVLTGGQSKIVKDMIKHEIFDEDLTIKGVYHFCFGD,train_WT_idx002649,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002650,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MLLVIDVGNTNTVLGVYHDGKLEYHWRIETSRHKTEDEFGMILRSLFDHSGLMFEQIDGIIISSVVPPIMFALERMCTKYFHIEPQIVGPGMKTGLNIKYDNPKEVGADRIVNAVAAIHLYGNPLIVVDFGTATTYCYIDENKQYMGGAIAPGITISTEALYSRAAKLPRIEITRPDNIIGKNTVSAMQSGILFGYVGQVEGIVKRMKWQAKQEPKVIATGGLAPLIANESDCIDIVDPFLTLKGLELIYERNRVGSV,train_WT_idx002650,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002652,train,CCCCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)CO,MKVGIDAGGTLIKIVQEQDNQRTFKTELTKNIDQVVEWLNQQQIEKLCLTGGNAGVIAENINIPAQIFVEFDAASQGLGILLKEQGHDLADYIFANVGTGTSLHYFDGQSQRRVGGIGTGGGMIQGLGYLLSQITDYKQLTDMAQHGDRNTIDLKVRHIYKDTEPPIPGDLTAANFGHVLHHLDADFTPSNKLAAVIGVVGEVVTTMAITVAREFKTENIVYIGSSFHNNALLRKVVEDYTVLRGCKPYYVENGAFSGAIGALYLEK,train_WT_idx002652,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002653,train,CC(C)(CO)[C@@H](O)C(O)=NCCC(=O)[O-],MSRLSEPSPYVEFDRRQWRALRMSTPLALTEEELVGLRGLGEQIDLLEVEEVYLPLARLIHLQVAARQRLFAATAEFLGEPQQNPDRPVPFIIGVAGSVAVGKSTTARVLQALLARWDHHPRVDLVTTDGFLYPNAELQRRNLMHRKGFPESYNRRALMRFVTSVKSGSDYACAPVYSHLHYDIIPGAEQVVRHPDILILEGLNVLQTGPTLMVSDLFDFSLYVDARIEDIEQWYVSRFLAMRTTAFADPESHFHHYAAFSDSQAVVAAREIWRTINRPNLVENILPTRPRATLVLRKDADHSINRLRLRKL,train_WT_idx002653,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002654,train,CC(C)(CO)[C@@H](O)C(O)=NCCC(=O)[O-],MSIKEQTLMTPYLQFDRNQWAALRDSVPMTLSEDEIARLKGINEDLSLEEVAEIYLPLSRLLNFYISSNLRRQAVLEQFLGTNGQRIPYIISIAGSVAVGKSTTARVLQALLSRWPEHRRVELITTDGFLHPNQVLKERGLMKKKGFPESYDMHRLVKFVSDLKSGVPNVTAPVYSHLIYDVIPDGDKTVVQPDILILEGLNVLQSGMDYPHDPHHVFVSDFVDFSIYVDAPEDLLQTWYINRFLKFREGAFTDPDSYFHNYAKLTKEEAIKTAMTLWKEINWLNLKQNILPTRERASLILTKSANHAVEEVRLRK,train_WT_idx002654,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002655,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSIKEQTLMTPYLQFDRNQWAALRDSVPMTLSEDEIARLKGINEDLSLEEVAEIYLPLSRLLNFYISSNLRRQAVLEQFLGTNGQRIPYIISIAGSVAVGKSTTARVLQALLSRWPEHRRVELITTDGFLHPNQVLKERGLMKKKGFPESYDMHRLVKFVSDLKSGVPNVTAPVYSHLIYDVIPDGDKTVVQPDILILEGLNVLQSGMDYPHDPHHVFVSDFVDFSIYVDAPEDLLQTWYINRFLKFREGAFTDPDSYFHNYAKLTKEEAIKTAMTLWKEINWLNLKQNILPTRERASLILTKSANHAVEEVRLRK,train_WT_idx002655,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002656,train,Cc1ncc(CO)c(C=O)c1O,MSMHKALTIAGSDSSGGAGIQADLKTFQEKNVYGMTALTVIVAMDPNNSWNHQVFPIDTDTIRAQLATITDGIGVDAMKTGMLPTVDIIELAAKTIKEKQLKNVVIDPVMVCKGANEVLYPEHAQALREQLAPLATVITPNLFEASQLSGMDELKTVDDMIEAAKKIHALGAQYVVITGGGKLKHEKAVDVLYDGETAEVLESEMIDTPYTHGAGCTFSAAVTAELAKGAEVKEAIYAAKEFITAAIKESFPLNQYVGPTKHSALRLNQQS,train_WT_idx002656,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002657,train,N[C@@H](CCO)C(=O)O,MKVRVKAPCTSANLGVGFDVFGLCLKEPYDVIEVEAIDDKEIIIEVDDKNIPTDPDKNVAGIVAKKMIDDFNIGKGVKITIKKGVKAGSGLGSSAASSAGTAYAINELFKLNLDKLKLVDYASYGELASSGAKHADNVAPAIFGGFTMVTNYEPLEVLHIPIDFKLDILIAIPNISINTKEAREILPKAVGLKDLVNNVGKACGMVYALYNKDKSLFGRYMMSDKVIEPVRGKLIPNYFKIKEEVKDKVYGITISGSGPSIIAFPKEEFIDEVENILRDYYENTIRTEVGKGVEVV,train_WT_idx002657,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002658,train,N[C@@H](CCO)C(=O)O,MVKVYAPASSANMSVGFDVLGAAVTPVDGALLGDVVTVEAAETFSLNNLGRFADKLPSEPRENIVYQCWERFCQELGKQIPVAMTLEKNMPIGSGLGSSACSVVAALMAMNEHCGKPLNDTRLLALMGELEGRISGSIHYDNVAPCFLGGMQLMIEENDIISQQVPGFDEWLWVLAYPGIKVSTAEARAILPAQYRRQDCIAHGRHLAGFIHACYSRQPELAAKLMKDVIAEPYRERLLPGFRQARQAVAEIGAVASGISGSGPTLFALCDKPETAQRVADWLGKNYLQNQEGFVHICRLDTAGARVLEN,train_WT_idx002658,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002659,train,N[C@H](CCO)C(=O)O,MVKVYAPASSANMSVGFDVLGAAVTPVDGALLGDVVTVEAAETFSLNNLGRFADKLPSEPRENIVYQCWERFCQELGKQIPVAMTLEKNMPIGSGLGSSACSVVAALMAMNEHCGKPLNDTRLLALMGELEGRISGSIHYDNVAPCFLGGMQLMIEENDIISQQVPGFDEWLWVLAYPGIKVSTAEARAILPAQYRRQDCIAHGRHLAGFIHACYSRQPELAAKLMKDVIAEPYRERLLPGFRQARQAVAEIGAVASGISGSGPTLFALCDKPETAQRVADWLGKNYLQNQEGFVHICRLDTAGARVLEN,train_WT_idx002659,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002661,train,CCOC(=O)[C@@H](N)CCO,MVKVYAPASSANMSVGFDVLGAAVTPVDGALLGDVVTVEAAETFSLNNLGRFADKLPSEPRENIVYQCWERFCQELGKQIPVAMTLEKNMPIGSGLGSSACSVVAALMAMNEHCGKPLNDTRLLALMGELEGRISGSIHYDNVAPCFLGGMQLMIEENDIISQQVPGFDEWLWVLAYPGIKVSTAEARAILPAQYRRQDCIAHGRHLAGFIHACYSRQPELAAKLMKDVIAEPYRERLLPGFRQARQAVAEIGAVASGISGSGPTLFALCDKPETAQRVADWLGKNYLQNQEGFVHICRLDTAGARVLEN,train_WT_idx002661,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002662,train,CC(C)OC(=O)[C@@H](N)CCO,MVKVYAPASSANMSVGFDVLGAAVTPVDGALLGDVVTVEAAETFSLNNLGRFADKLPSEPRENIVYQCWERFCQELGKQIPVAMTLEKNMPIGSGLGSSACSVVAALMAMNEHCGKPLNDTRLLALMGELEGRISGSIHYDNVAPCFLGGMQLMIEENDIISQQVPGFDEWLWVLAYPGIKVSTAEARAILPAQYRRQDCIAHGRHLAGFIHACYSRQPELAAKLMKDVIAEPYRERLLPGFRQARQAVAEIGAVASGISGSGPTLFALCDKPETAQRVADWLGKNYLQNQEGFVHICRLDTAGARVLEN,train_WT_idx002662,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002664,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MVKVYAPASSANMSVGFDVLGAAVTPVDGALLGDVVTVEAAETFSLNNLGRFADKLPSEPRENIVYQCWERFCQELGKQIPVAMTLEKNMPIGSGLGSSACSVVAALMAMNEHCGKPLNDTRLLALMGELEGRISGSIHYDNVAPCFLGGMQLMIEENDIISQQVPGFDEWLWVLAYPGIKVSTAEARAILPAQYRRQDCIAHGRHLAGFIHACYSRQPELAAKLMKDVIAEPYRERLLPGFRQARQAVAEIGAVASGISGSGPTLFALCDKPETAQRVADWLGKNYLQNQEGFVHICRLDTAGARVLEN,train_WT_idx002664,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002665,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSIQENISSLQLRSWVSKSQRDLAKSILIGAPGGPAGYLRRASVAQLTQELGTAFFQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSIIATIGPASRSVERLKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESFAGSPLSYRPVAIALDTKGPEIRTGILQGGPESEVELVKGSQVLVTVDPAFRTRGNANTVWVDYPNIVRVVPVGGRIYIDDGLISLVVQKIGPEGLVTQVENGGVLGSRKGVNLPGAQVDLPGLSEQDVRDLRFGVEHGVDIVFASFVRKASDVAAVRAALGPEGHGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGIEIPAEKVFLAQKMMIGRCNLAGKPVVCATQMLESMITKPRPTRAETSDVANAVLDGADCIMLSGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELRRAAPLSRDPTEVTAIGAVEAAFKCCAAAIIVLTTTGRSAQLLSRYRPRAAVIAVTRSAQAARQVHLCRGVFPLLYREPPEAIWADDVDRRVQFGIESGKLRGFLRVGDLVIVVTGWRPGSGYTNIMRVLSIS,train_WT_idx002665,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002666,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSIQENISSLQLRSWVSKSQRDLAKSILIGAPGGPAGYLRRASVAQLTQELGTAFFQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSIIATIGPASRSVERLKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESFAGSPLSYRPVAIALDTKGPEIRTGILQGGPESEVELVKGSQVLVTVDPAFRTRGNANTVWVDYPNIVRVVPVGGRIYIDDGLISLVVQKIGPEGLVTQVENGGVLGSRKGVNLPGAQVDLPGLSEQDVRDLRFGVEHGVDIVFASFVRKASDVAAVRAALGPEGHGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGIEIPAEKVFLAQKMMIGRCNLAGKPVVCATQMLESMITKPRPTRAETSDVANAVLDGADCIMLSGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELRRAAPLSRDPTEVTAIGAVEAAFKCCAAAIIVLTTTGRSAQLLSRYRPRAAVIAVTRSAQAARQVHLCRGVFPLLYREPPEAIWADDVDRRVQFGIESGKLRGFLRVGDLVIVVTGWRPGSGYTNIMRVLSIS,train_WT_idx002666,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002667,train,O=P(O)(O)OC[C@H]1O[C@@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O,MSIQENISSLQLRSWVSKSQRDLAKSILIGAPGGPAGYLRRASVAQLTQELGTAFFQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSIIATIGPASRSVERLKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESFAGSPLSYRPVAIALDTKGPEIRTGILQGGPESEVELVKGSQVLVTVDPAFRTRGNANTVWVDYPNIVRVVPVGGRIYIDDGLISLVVQKIGPEGLVTQVENGGVLGSRKGVNLPGAQVDLPGLSEQDVRDLRFGVEHGVDIVFASFVRKASDVAAVRAALGPEGHGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGIEIPAEKVFLAQKMMIGRCNLAGKPVVCATQMLESMITKPRPTRAETSDVANAVLDGADCIMLSGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELRRAAPLSRDPTEVTAIGAVEAAFKCCAAAIIVLTTTGRSAQLLSRYRPRAAVIAVTRSAQAARQVHLCRGVFPLLYREPPEAIWADDVDRRVQFGIESGKLRGFLRVGDLVIVVTGWRPGSGYTNIMRVLSIS,train_WT_idx002667,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002668,train,C=C(OP(=O)(O)O)C(=O)O,MSRLERLTSLNVVAGSDLRRTSIIGTIGPKTNNPETLVALRKAGLNIVRMNFSHGSYEYHKSVIDNARKSEELYPGRPLAIALDTKGPEIRTGTTTNDVDYPIPPNHEMIFTTDDKYAKACDDKIMYVDYKNITKVISAGRIIYVDDGVLSFQVLEVVDDKTLKVKALNAGKICSHKGVNLPGTDVDLPALSEKDKEDLRFGVKNGVHMVFASFIRTANDVLTIREVLGEQGKDVKIIVKIENQQGVNNFDEILKVTDGVMVARGDLGIEIPAPEVLAVQKKLIAKSNLAGKPVICATQMLESMTYNPRPTRAEVSDVGNAILDGADCVMLSGETAKGNYPINAVTTMAETAVIAEQAIAYLPNYDDMRNCTPKPTSTTETVAASAVAAVFEQKAKAIIVLSTSGTTPRLVSKYRPNCPIILVTRCPRAARFSHLYRGVFPFVFEKEPVSDWTDDVEARINFGIEKAKEFGILKKGDTYVSIQGFKAGAGHSNTLQVSTV,train_WT_idx002668,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002670,train,O=P(O)(O)OC[C@H]1O[C@@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O,MKKTKIVCTIGPKTESEEMLAKMLDAGMNVMRLNFSHGDYAEHGQRIQNLRNVMSKTGKTAAILLDTKGPEIRTMKLEGGNDVSLKAGQTFTFTTDKSVIGNSEMVAVTYEGFTTDLSVGNTVLVDDGLIGMEVTAIEGNKVICKVLNNGDLGENKGVNLPGVSIALPALAEKDKQDLIFGCEQGVDFVAASFIRKRSDVIEIREHLKAHGGENIHIISKIENQEGLNNFDEILEASDGIMVARGDLGVEIPVEEVIFAQKMMIEKCIRARKVVITATQMLDSMIKNPRPTRAEAGDVANAILDGTDAVMLSGESAKGKYPLEAVSIMATICERTDRVMNSRLEFNNDNRKLRITEAVCRGAVETAEKLDAPLIVVATQGGKSARAVRKYFPDATILALTTNEKTAHQLVLSKGVVPQLVKEITSTDDFYRLGKELALQSGLAHKGDVVVMVSGALVPSGTTNTASVHVL,train_WT_idx002670,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002671,train,O=P(O)(O)OC[C@H]1O[C@@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O,MSRLERLTSLNVVAGSDLRRTSIIGTIGPKTNNPETLVALRKAGLNIVRMNFSHGSYEYHKSVIDNARKSEELYPGRPLAIALDTKGPEIRTGTTTNDVDYPIPPNHEMIFTTDDKYAKACDDKIMYVDYKNITKVISAGRIIYVDDGVLSFQVLEVVDDKTLKVKALNAGKICSHKGVNLPGTDVDLPALSEKDKEDLRFGVKNGVHMVFASFIRTANDVLTIREVLGEQGKDVKIIVKIENQQGVNNFDEILKVTDGVMVARGDLGIEIPAPEVLAVQKKLIAKSNLAGKPVICATQMLESMTYNPRPTRAEVSDVGNAILDGADCVMLSGETAKGNYPINAVTTMAETAVIAEQAIAYLPNYDDMRNCTPKPTSTTETVAASAVAAVFEQKAKAIIVLSTSGTTPRLVSKYRPNCPIILVTRCPRAARFSHLYRGVFPFVFEKEPVSDWTDDVEARINFGIEKAKEFGILKKGDTYVSIQGFKAGAGHSNTLQVSTV,train_WT_idx002671,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002672,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSRLERLTSLNVVAGSDLRRTSIIGTIGPKTNNPETLVALRKAGLNIVRMNFSHGSYEYHKSVIDNARKSEELYPGRPLAIALDTKGPEIRTGTTTNDVDYPIPPNHEMIFTTDDKYAKACDDKIMYVDYKNITKVISAGRIIYVDDGVLSFQVLEVVDDKTLKVKALNAGKICSHKGVNLPGTDVDLPALSEKDKEDLRFGVKNGVHMVFASFIRTANDVLTIREVLGEQGKDVKIIVKIENQQGVNNFDEILKVTDGVMVARGDLGIEIPAPEVLAVQKKLIAKSNLAGKPVICATQMLESMTYNPRPTRAEVSDVGNAILDGADCVMLSGETAKGNYPINAVTTMAETAVIAEQAIAYLPNYDDMRNCTPKPTSTTETVAASAVAAVFEQKAKAIIVLSTSGTTPRLVSKYRPNCPIILVTRCPRAARFSHLYRGVFPFVFEKEPVSDWTDDVEARINFGIEKAKEFGILKKGDTYVSIQGFKAGAGHSNTLQVSTV,train_WT_idx002672,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002673,train,[Mg+2],MDPNSTVSGDGQATAAIEHRSFARIGFLGNPSDVYFGRTISLTIGNFWASVKLEPSEHLVIKPHPFHDLVQFTSLDHLLNRLQNEGYYGGVRLLMAICKVFRNYCKENDIQLHQANFSLSYDTNIPRQTGLSGSSAIVSAALNCLLDFYNVRHLIKVQVRPNIVLSAEKELGIVAGLQDRVAQVYGGLVHMDFSKEHMDKLGHGIYTPMDISLLPPLHLIYAENPSDSGKVHSMVRQRWLDGDEFIISSMKEVGSLAEEGRTALLNKDHSKLVELMNLNFDIRRRMFGDECLGAMNIEMVEVARRVGAASKFTGSGGAVVVFCPEGPSQVKLLEEECRKAGFTLQPVKIAPSCLNDSDIQTL,train_WT_idx002673,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002674,train,Cc1ncc(CO)c(=N)[nH]1,MSMHKALTIAGSDSSGGAGIQADLKTFQEKNVYGMTALTVIVAMDPNNSWNHQVFPIDTDTIRAQLATITDGIGVDAMKTGMLPTVDIIELAAKTIKEKQLKNVVIDPVMVCKGANEVLYPEHAQALREQLAPLATVITPNLFEASQLSGMDELKTVDDMIEAAKKIHALGAQYVVITGGGKLKHEKAVDVLYDGETAEVLESEMIDTPYTHGAGCTFSAAVTAELAKGAEVKEAIYAAKEFITAAIKESFPLNQYVGPTKHSALRLNQQS,train_WT_idx002674,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" 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acid)" +train_WT_idx002686,train,O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1,MEGKAYALASGTIINAIATGKGSAFGLDLKVYAKVKLIDDGKNKIEGKVLDNPNIKPNLIVRCVKNTLDYFGLNYSAYVETKTEIPIKSGLSSSSATSNAVVLATFDALGEKIDDELILNLGIKSSFDEKLTVTGAYDDATASYYGGITITDNIERKILKRDKMRDDLNVLILIPNLEKNVDVNRMKLIKDYVEIAFNEAINGNYFKALFLNGILYASALNFPTNIAIDALDAGAITAGLSGTGPSYIAMVEDENVEKVKEKLNRYGKVILTKPNNDGASIY,train_WT_idx002686,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002687,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MTEPIFMVGARGCGKTTVGRELARALGYEFVDTDIFMQHTSGMTVADVVAAEGWPGFRRRESEALQAVATPNRVVATGGGMVLLEQNRQFMRAHGTVVYLFAPAEELALRLQASPQAHQRPTLTGRPIAEEMEAVLREREALYQDVAHYVVDATQPPAAIVCELMQTMRLPAA,train_WT_idx002687,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" 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+train_WT_idx002694,train,O=P([O-])([O-])[O-],MSLSALHKYRLQYKPVLPKHIADIDNITIEEGAKTQSAVNQKELSELFKHTYGLPICNIVAGKNADIHRVIRCGFILSGGPAAGGHNVVAGLFDGLMKGNKENKLYGFRCGAGGILSNDYIEITAELVDKHRNTGGFDLVGSGRTKIETEEQFATAFKHITALKLNAMVVVGGDDSNTNAALLAEYFAAHGSDCVFVGVPKTIDGDLKNQYIETSFGFDTACKTYSELIGNIQRDAISSRKYWHFIKVMGRSASHIALEAALETQPTYCIISEEVEDKKMTVSQIASEIADIVIERHKKGLNFGVVLIPEGLVEFIPEVKALIKELNNLLAHKKEEYSKITEFSAQKAFVCENISESCAATFKNLPDNIAKQLLLDRDPHGNVNVSAIETESFVSGIVKAEIVKRGIKVPFTPVHHFFGYEGRCAFPSNFDSTYCYALGYTAFILLALKKTGQICCISGLQKPAEEWICGGVPLTIMMNMEQRNGEMKPVIKKALVEIEGKPFKFYQSKRAQWASAEDFVFPGAIQYFGPSEVCDQPTKTLLLEQN,train_WT_idx002694,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002695,train,O=P([O-])([O-])[O-],MSVKRRDHILIPKNPDAPLPSLKIEEVGECTIDNIYASPEPFVNGMTMKLSAVKNHGIERDSGEVELAGPMEKIFYNPETTKVAIVTCGGLCPGLNNVIRGLVLNLYNRYHVNNIFGLRWGYEGLVPELSEVQRLTPEIVSDIHQKGGSILGTSRGAQSPEVMAQFLIDNNFNILFTLGGDGTLRGANAINKELRRRKVPITVVGIPKTIDNDICYTDSTFGFQTAVGLSQEAINAVHSEAKSAKNGIGIVRLMGRDAGFIALYASLANGDANLVLIPEIDIPITQICEFVGKRIMSKGHVVIVVAEGALQNQKPKDLDLGTDKSGNILHWDSINYLRDSITKYLKSIGIEEHTIKFVDPSYMIRSAPCSAADAHFCMCLANAAVHVAMAGKTGLVICHHHNNFVSVPIDRTSYYIKRVNTDGPLYTMMTAIEKPK,train_WT_idx002695,syringaldazine +train_WT_idx002696,train,O=P([O-])([O-])OP(=O)([O-])[O-],MSVKRRDHILIPKNPDAPLPSLKIEEVGECTIDNIYASPEPFVNGMTMKLSAVKNHGIERDSGEVELAGPMEKIFYNPETTKVAIVTCGGLCPGLNNVIRGLVLNLYNRYHVNNIFGLRWGYEGLVPELSEVQRLTPEIVSDIHQKGGSILGTSRGAQSPEVMAQFLIDNNFNILFTLGGDGTLRGANAINKELRRRKVPITVVGIPKTIDNDICYTDSTFGFQTAVGLSQEAINAVHSEAKSAKNGIGIVRLMGRDAGFIALYASLANGDANLVLIPEIDIPITQICEFVGKRIMSKGHVVIVVAEGALQNQKPKDLDLGTDKSGNILHWDSINYLRDSITKYLKSIGIEEHTIKFVDPSYMIRSAPCSAADAHFCMCLANAAVHVAMAGKTGLVICHHHNNFVSVPIDRTSYYIKRVNTDGPLYTMMTAIEKPK,train_WT_idx002696,syringaldazine +train_WT_idx002698,train,O=P([O-])([O-])OP(=O)([O-])[O-],MNTSLFKQERQKYIPKLPNILKKDFNNISLVYGENTEAIQDRQALKEFFKNTYGLPIISFTEGESSLSFSKALNIGIILSGGPAPGGHNVISGVFDAIKKFNPNSKLFGFKGGPLGLLENDKIELTESLINSYRNTGGFDIVSSGRTKIETEEHYNKALFVAKENNLNAIIIIGGDDSNTNAAILAEYFKKNGENIQVIGVPKTIDADLRNDHIEISFGFDSATKIYSELIGNLCRDAMSTKKYWHFVKLMGRSASHVALECALKTHPNICIVSEEVLAKKKTLSEIIDEMVSVILKRSLNGDNFGVVIVPEGLIEFIPEVKSLMLELCDIFDKNEGEFKGLNIEKMKEIFVAKLSDYMKGVYLSLPLFIQFELIKSILERDPHGNFNVSRVPTEKLFIEMIQSRLNDMKKRGEYKGSFTPVDHFFGYEGRSAFPSNFDSDYCYSLGYNAVVLILNGLTGYMSCIKNLNLKPTDWIAGGVPLTMLMNMEERYGEKKPVIKKALVDLEGRPFKEFVKNRDKWALNNLYLYPGPVQYFGSSEIVDEITETLKLELLK,train_WT_idx002698,syringaldazine +train_WT_idx002700,train,CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO,MDPAGGPRGVLPRPCRVLVLLNPRGGKGKALQLFRSHVQPLLAEAEISFTLMLTERRNHARELVRSEELGRWDALVVMSGDGLMHEVVNGLMERPDWETAIQKPLCSLPAGSGNALAASLNHYAGYEQVTNEDLLTNCTLLLCRRLLSPMNLLSLHTASGLRLFSVLSLAWGFIADVDLESEKYRRLGEMRFTLGTFLRLAALRTYRGRLAYLPVGRVGSKTPASPVVVQQGPVDAHLVPLEEPVPSHWTVVPDEDFVLVLALLHSHLGSEMFAAPMGRCAAGVMHLFYVRAGVSRAMLLRLFLAMEKGRHMEYECPYLVYVPVVAFRLEPKDGKGVFAVDGELMVSEAVQGQVHPNYFWMVSGCVEPPPSWKPQQMPPPEEPL,train_WT_idx002700,syringaldazine +train_WT_idx002702,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MAKMRISPELKKLIEKYRCVKDTEGMSPAKVYKLVGENENLYLKMTDSRYKGTTYDVEREKDMMLWLEGKLPVPKVLHFERHDGWSNLLMSEADGVLCSEEYEDEQSPEKIIELYAECIRLFHSIDISDCPYTNSLDSRLAELDYLLNNDLADVDCENWEEDTPFKDPRELYDFLKTEKPEEELVFSHGDLGDSNIFVKDGKVSGFIDLGRSGRADKWYDIAFCVRSIREDIGEEQYVELFFDLLGIKPDWEKIKYYILLDELF,train_WT_idx002702,syringaldazine 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acid)" +train_WT_idx002739,train,Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)nc1O,MSLSNKLTLDKLDVKGKRVVMRVDFNVPMKNNQITNNQRIKAAVPSIKFCLDNGAKSVVLMSHLGRPDGVPMPDKYSLEPVAVELKSLLGKDVLFLKDCVGPEVEKACANPAAGSVILLENLRFHVEEEGKGKDASGNKVKAEPAKIEAFRASLSKLGDVYVNDAFGTAHRAHSSMVGVNLPQKAGGFLMKKELNYFAKALESPERPFLAILGGAKVADKIQLINNMLDKVNEMIIGGGMAFTFLKVLNNMEIGTSLFDEEGAKIVKDLMSKAEKNGVKITLPVDFVTADKFDENAKTGQATVASGIPAGWMGLDCGPESSKKYAEAVTRAKQIVWNGPVGVFEWEAFARGTKALMDEVVKATSRGCITIIGGGDTATCCAKWNTEDKVSHVSTGGGASLELLEGKVLPGVDALSNI,train_WT_idx002739,"2,6-dimethoxyphenol" 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+train_WT_idx002762,train,C[C@@H](O)[C@H](N)C(=O)O,MPMDFQPTSSHSNWVVQKFGGTSVGKFPVQIVDDIVKHYSKPDGPNNNVAVVCSARSSYTKAEGTTSRLLKCCDLASQESEFQDIIEVIRQDHIDNADRFILNPALQAKLVDDTNKELELVKKYLNASKVLGEVSSRTVDLVMSCGEKLSCLFMTALCNDRGCKAKYVDLSHIVPSDFSASALDNSFYTFLVQALKEKLAPFVSAKERIVPVFTGFFGLVPTGLLNGVGRGYTDLCAALIAVAVNADELQVWKEVDGIFTADPRKVPEARLLDSVTPEEASELTYYGSEVIHPFTMEQVIRAKIPIRIKNVQNPLGNGTIIYPDNVAKKGESTPPHPPENLSSSFYEKRKRGATAITTKNDIFVINIHSNKKTLSHGFLAQIFTILDKYKLVVDLISTSEVHVSMALPIPDADSLKSLRQAEEKLRILGSVDITKKLSIVSLVGKHMKQYIGIAGTMFTTLAEEGINIEMISQGANEINISCVINESDSIKALQCIHAKLLSERTNTSNQFEHAIDERLEQLKRLGI,train_WT_idx002762,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002763,train,N[C@@H](CC(=O)O)C(=O)O,MRVLKFGGTSVANAERFLRVADILESNARQGQVATVLSAPAKITNHLVAMIEKTISGQDALPNISDAERIFAELLTGLAAAQPGFPLAQLKTFVDQEFAQIKHVLHGISLLGQCPDSINAALICRGEKMSIAIMAGVLEARGHNVTVIDPVEKLLAVGHYLESTVDIAESTRRIAASRIPADHMVLMAGFTAGNEKGELVVLGRNGSDYSAAVLAACLRADCCEIWTDVDGVYTCDPRQVPDARLLKSMSYQEAMELSYFGAKVLHPRTITPIAQFQIPCLIKNTGNPQAPGTLIGASRDEDELPVKGISNLNNMAMFSVSGPGMKGMVGMAARVFAAMSRARISVVLITQSSSEYSISFCVPQSDCVRAERAMQEEFYLELKEGLLEPLAVTERLAIISVVGDGMRTLRGISAKFFAALARANINIVAIAQGSSERSISVVVNNDDATTGVRVTHQMLFNTDQVIEVFVIGVGGVGGALLEQLKRQQSWLKNKHIDLRVCGVANSKALLTNVHGLNLENWQEELAQAKEPFNLGRLIRLVKEYHLLNPVIVDCTSSQAVADQYADFLREGFHVVTPNKKANTSSMDYYHQLRYAAEKSRRKFLYDTNVGAGLPVIENLQNLLNAGDELMKFSGILSGSLSYIFGKLDEGMSFSEATTLAREMGYTEPDPRDDLSGMDVARKLLILARETGRELELADIEIEPVLPAEFNAEGDVAAFMANLSQLDDLFAARVAKARDEGKVLRYVGNIDEDGVCRVKIAEVDGNDPLFKVKNGENALAFYSHYYQPLPLVLRGYGAGNDVTAAGVFADLLRTLSWKLGV,train_WT_idx002763,guaiacol +train_WT_idx002764,train,N[C@@H](CC(=O)O)C(=O)O,MSEIVVSKFGGTSVADFDAMNRSADIVLSDANVRLVVLSASAGITNLLVALAEGLEPGERFEKLDAIRNIQFAILERLRYPNVIREEIERLLENITVLAEAAALATSPALTDELVSHGELMSTLLFVEILRERDVQAQWFDVRKVMRTNDRFGRAEPDIAALAELAALQLLPRLNEGLVITQGFIGSENKGRTTTLGRGGSDYTAALLAEALHASRVDIWTDVPGIYTTDPRVVSAAKRIDEIAFAEAAEMATFGAKVLHPATLLPAVRSDIPVFVGSSKDPRAGGTLVCNKTENPPLFRALALRRNQTLLTLHSLNMLHSRGFLAEVFGILARHNISVDLITTSEVSVALTLDTTGSTSTGDTLLTQSLLMELSALCRVEVEEGLALVALIGNDLSKACGVGKEVFGVLEPFNIRMICYGASSHNLCFLVPGEDAEQVVQKLHSNLFE,train_WT_idx002764,"2,6-dimethoxyphenol" +train_WT_idx002765,train,N[C@@H](CC(=O)O)C(=O)O,MATLKPSFTVSPPNSNPIRFGSFPPQCFLRVPKPRRLILPRFRKTTGGGGGLIRCELPDFHLSATATTVSGVSTVNLVDQVQIPKGEMWSVHKFGGTCVGNSQRIRNVAEVIINDNSERKLVVVSAMSKVTDMMYDLIRKAQSRDDSYLSALEAVLEKHRLTARDLLDGDDLASFLSHLHNDISNLKAMLRAIYIAGHASESFSDFVAGHGELWSAQMLSYVVRKTGLECKWMDTRDVLIVNPTSSNQVDPDFGESEKRLDKWFSLNPSKIIIATGFIASTPQNIPTTLKRDGSDFSAAIMGALLRARQVTIWTDVDGVYSADPRKVNEAVILQTLSYQEAWEMSYFGANVLHPRTIIPVMRYNIPIVIRNIFNLSAPGTIICQPPEDDYDLKLTTPVKGFATIDNLALINVEGTGMAGVPGTASDIFGCVKDVGANVIMISQASSEHSVCFAVPEKEVNAVSEALRSRFSEALQAGRLSQIEVIPNCSILAAVGQKMASTPGVSCTLFSALAKANINVRAISQGCSEYNVTVVIKREDSVKALRAVHSRFFLSRTTLAMGIVGPGLIGATLLDQLRDQAAVLKQEFNIDLRVLGITGSKKMLLSDIGIDLSRWRELLNEKGTEADLDKFTQQVHGNHFIPNSVVVDCTADSAIASRYYDWLRKGIHVITPNKKANSGPLDQYLKLRDLQRKSYTHYFYEATVGAGLPIISTLRGLLETGDKILRIEGICSGTLSYLFNNFVGDRSFSEVVTEAKNAGFTEPDPRDDLSGTDVARKVIILARESGLKLDLADLPIRSLVPEPLKGCTSVEEFMEKLPQYDGDLAKERLDAENSGEVLRYVGVVDAVNQKGTVELRRYKKEHPFAQLAGSDNIIAFTTTRYKDHPLIVRGPGAGAQVTAGGIFSDILRLASYLGAPS,train_WT_idx002765,catechol 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+train_WT_idx002767,train,N[C@@H](CC(=O)O)C(=O)O,MAATRVRCCHSNAAFTRLPLTRHRNSPTLPISLNRVDFPTLKKLSLPIGDGSSIRKVSGSGSRNIVRAVLEEKKTEAITEVDEKGITCVMKFGGSSVASAERMKEVADLILTFPEESPVIVLSAMGKTTNNLLLAGEKAVSCGVSNASEIEELSIIKELHIRTVKELNIDPSVILTYLEELEQLLKGIAMMKELTLRTRDYLVSFGECLSTRIFAAYLNTIGVKARQYDAFEIGFITTDDFTNGDILEATYPAVAKRLYDDWMHDPAVPIVTGFLGKGWKTGAVTTLGRGGSDLTATTIGKALGLKEIQVWKDVDGVLTCDPTIYKRATPVPYLTFDEAAELAYFGAQVLHPQSMRPAREGEIPVRVKNSYNPKAPGTIITKTRDMTKSILTSIVLKRNVTMLDIASTRMLGQVGFLAKVFSIFEELGISVDVVATSEVSISLTLDPSKLWSRELIQQELDHVVEELEKIAVVNLLKGRAIISLIGNVQHSSLILERAFHVLYTKGVNVQMISQGASKVNISFIVNEAEAEGCVQALHKSFFESGDLSELLIQPRLGNGSPVRTLQVEN,train_WT_idx002767,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002768,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSEIVVSKFGGTSVADFDAMNRSADIVLSDANVRLVVLSASAGITNLLVALAEGLEPGERFEKLDAIRNIQFAILERLRYPNVIREEIERLLENITVLAEAAALATSPALTDELVSHGELMSTLLFVEILRERDVQAQWFDVRKVMRTNDRFGRAEPDIAALAELAALQLLPRLNEGLVITQGFIGSENKGRTTTLGRGGSDYTAALLAEALHASRVDIWTDVPGIYTTDPRVVSAAKRIDEIAFAEAAEMATFGAKVLHPATLLPAVRSDIPVFVGSSKDPRAGGTLVCNKTENPPLFRALALRRNQTLLTLHSLNMLHSRGFLAEVFGILARHNISVDLITTSEVSVALTLDTTGSTSTGDTLLTQSLLMELSALCRVEVEEGLALVALIGNDLSKACGVGKEVFGVLEPFNIRMICYGASSHNLCFLVPGEDAEQVVQKLHSNLFE,train_WT_idx002768,"2,6-dimethoxyphenol" +train_WT_idx002771,train,CN(CC(=O)O)C(=N)N,MPFGNTHNKFKLNYKPEEEYPDLSKHNNHMAKVLTLELYKKLRDKETPSGFTVDDVIQTGVDNPGHPFIMTVGCVAGDEESYEVFKELFDPIISDRHGGYKPTDKHKTDLNHENLKGGDDLDPNYVLSSRVRTGRSIKGYTLPPHCSRGERRAVEKLSVEALNSLTGEFKGKYYPLKSMTEKEQQQLIDDHFLFDKPVSPLLLASGMARDWPDARGIWHNDNKSFLVWVNEEDHLRVISMEKGGNMKEVFRRFCVGLQKIEEIFKKAGHPFMWNQHLGYVLTCPSNLGTGLRGGVHVKLAHLSKHPKFEEILTRLRLQKRGTGGVDTAAVGSVFDVSNADRLGSSEVEQVQLVVDGVKLMVEMEKKLEKGQSIDDMIPAQK,train_WT_idx002771,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002772,train,CN(CC(=O)O)C(=N)NP(=O)(O)O,MPFGNTHNKFKLNYKPEEEYPDLSKHNNHMAKVLTLELYKKLRDKETPSGFTVDDVIQTGVDNPGHPFIMTVGCVAGDEESYEVFKELFDPIISDRHGGYKPTDKHKTDLNHENLKGGDDLDPNYVLSSRVRTGRSIKGYTLPPHCSRGERRAVEKLSVEALNSLTGEFKGKYYPLKSMTEKEQQQLIDDHFLFDKPVSPLLLASGMARDWPDARGIWHNDNKSFLVWVNEEDHLRVISMEKGGNMKEVFRRFCVGLQKIEEIFKKAGHPFMWNQHLGYVLTCPSNLGTGLRGGVHVKLAHLSKHPKFEEILTRLRLQKRGTGGVDTAAVGSVFDVSNADRLGSSEVEQVQLVVDGVKLMVEMEKKLEKGQSIDDMIPAQK,train_WT_idx002772,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002773,train,O=C([O-])C(=O)[O-],MISGILASPGIAFGKALLLKEDEIVIDRKKISADQVDQEVERFLSGRAKASAQLETIKTKAGETFGEEKEAIFEGHIMLLEDEELEQEIIALIKDKHMTADAAAHEVIEGQASALEELDDEYLKERAADVRDIGKRLLRNILGLKIIDLSAIQDEVILVAADLTPSETAQLNLKKVLGFITDAGGRTSHTSIMARSLELPAIVGTGSVTSQVKNDDYLILDAVNNQVYVNPTNEVIDKMRAVQEQVASEKAELAKLKDLPAITLDGHQVEVCANIGTVRDVEGAERNGAEGVGLYRTEFLFMDRDALPTEEEQFAAYKAVAEACGSQAVIVRTMDIGGDKELPYMNFPKEENPFLGWRAIRIAMDRREILRDQLRAILRASAFGKLRIMFPMIISVEEVRALRKEIEIYKQELRDEGKAFDESIEIGVMVETPAAATIARHLAKEVDFFSIGTNDLTQYTLAVDRGNDMISHLYQPMSPSVLNLIKQVIDASHAEGKWTGMCGELAGDERATLLLLGMGLDEFSMSAISIPRIKKIIRNTNFEDAKVLAEQALAQPTTDELMTLVNKFIEEKTIC,train_WT_idx002773,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002774,train,C=C(OP(=O)(O)O)C(=O)O,MISGILASPGIAFGKALLLKEDEIVIDRKKISADQVDQEVERFLSGRAKASAQLETIKTKAGETFGEEKEAIFEGHIMLLEDEELEQEIIALIKDKHMTADAAAHEVIEGQASALEELDDEYLKERAADVRDIGKRLLRNILGLKIIDLSAIQDEVILVAADLTPSETAQLNLKKVLGFITDAGGRTSHTSIMARSLELPAIVGTGSVTSQVKNDDYLILDAVNNQVYVNPTNEVIDKMRAVQEQVASEKAELAKLKDLPAITLDGHQVEVCANIGTVRDVEGAERNGAEGVGLYRTEFLFMDRDALPTEEEQFAAYKAVAEACGSQAVIVRTMDIGGDKELPYMNFPKEENPFLGWRAIRIAMDRREILRDQLRAILRASAFGKLRIMFPMIISVEEVRALRKEIEIYKQELRDEGKAFDESIEIGVMVETPAAATIARHLAKEVDFFSIGTNDLTQYTLAVDRGNDMISHLYQPMSPSVLNLIKQVIDASHAEGKWTGMCGELAGDERATLLLLGMGLDEFSMSAISIPRIKKIIRNTNFEDAKVLAEQALAQPTTDELMTLVNKFIEEKTIC,train_WT_idx002774,syringaldazine +train_WT_idx002775,train,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MGQEKLYIEKELSWLSFNERVLQEAADKSNPLIERMRFLGIYSNNLDEFYKVRFAELKRRIIISEEQGSNSHSRHLLGKIQSRVLKADQEFDGLYNELLLEMARNQIFLINERQLSVNQQNWLRHYFKQYLRQHITPILINPDTDLVQFLKDDYTYLAVEIIRGDTIRYALLEIPSDKVPRFVNLPPEAPRRRKPMILLDNILRYCLDDIFKGFFDYDALNAYSMKMTRDAEYDLVHEMEASLMELMSSSLKQRLTAEPVRFVYQRDMPNALVEVLREKLTISRYDSIVPGGRYHNFKDFINFPNVGKANLVNKPLPRLRHIWFDKAQFRNGFDAIRERDVLLYYPYHTFEHVLELLRQASFDPSVLAIKINIYRVAKDSRIIDSMIHAAHNGKKVTVVVELQARFDEEANIHWAKRLTEAGVHVIFSAPGLKIHAKLFLISRKENGEVVRYAHIGTGNFNEKTARLYTDYSLLTADARITNEVRRVFNFIENPYRPVTFDYLMVSPQNSRRLLYEMVDREIANAQQGLPSGITLKLNNLVDKGLVDRLYAASSSGVPVNLLVRGMCSLIPNLEGISDNIRAISIVDRYLEHDRVYIFENGGDKKVYLSSADWMTRNIDYRIEVATPLLDPRLKQRVLDIIDILFSDTVKARYIDKELSNRYVPRGNRRKVRAQLAIYDYIKSLEQPE,train_WT_idx002775,syringaldazine +train_WT_idx002776,train,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,MKPLVVFVLGGPGAGKGTQCARIVEKYGYTHLSAGELLRDERKNPDSQYGELIEKYIKEGKIVPVEITISLLKREMDQTMAANAQKNKFLIDGFPRNQDNLQGWNKTMDGKADVSFVLFFDCNNEICIERCLERGKSSGRSDDNRESLEKRIQTYLQSTKPIIDLYEEMGKVKKIDASKSVDEVFDEVVQIFDKEG,train_WT_idx002776,syringaldazine +train_WT_idx002777,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MMEKSKPNVVFVLGGPGSGKGTQCANIVRDFGWVHLSAGDLLRQEQQSGSKDGEMIATMIKNGEIVPSIVTVKLLKNAIDANQGKNFLVDGFPRNEENNNSWEENMKDFVDTKFVLFFDCPEEVMTQRLLKRGESSGRSDDNIESIKKRFNTFNVQTKLVIDHYNKFDKVKIIPANRDVNEVYNDVENLFKSMGF,train_WT_idx002777,syringaldazine +train_WT_idx002778,train,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MKPLVVFVLGGPGAGKGTQCARIVEKYGYTHLSAGELLRDERKNPDSQYGELIEKYIKEGKIVPVEITISLLKREMDQTMAANAQKNKFLIDGFPRNQDNLQGWNKTMDGKADVSFVLFFDCNNEICIERCLERGKSSGRSDDNRESLEKRIQTYLQSTKPIIDLYEEMGKVKKIDASKSVDEVFDEVVQIFDKEG,train_WT_idx002778,syringaldazine +train_WT_idx002779,train,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]2O)c(O)n1,MKPLVVFVLGGPGAGKGTQCARIVEKYGYTHLSAGELLRDERKNPDSQYGELIEKYIKEGKIVPVEITISLLKREMDQTMAANAQKNKFLIDGFPRNQDNLQGWNKTMDGKADVSFVLFFDCNNEICIERCLERGKSSGRSDDNRESLEKRIQTYLQSTKPIIDLYEEMGKVKKIDASKSVDEVFDEVVQIFDKEG,train_WT_idx002779,"2,6-dimethoxyphenol" +train_WT_idx002780,train,N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(O)n1,MMEKSKPNVVFVLGGPGSGKGTQCANIVRDFGWVHLSAGDLLRQEQQSGSKDGEMIATMIKNGEIVPSIVTVKLLKNAIDANQGKNFLVDGFPRNEENNNSWEENMKDFVDTKFVLFFDCPEEVMTQRLLKRGESSGRSDDNIESIKKRFNTFNVQTKLVIDHYNKFDKVKIIPANRDVNEVYNDVENLFKSMGF,train_WT_idx002780,"2,6-dimethoxyphenol" +train_WT_idx002781,train,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,MKMANPKYKRILIKLSGEALAGERGVGIDIQTVQTIAKEIQEVHSLGIEIALVIGGGNLWRGEPAAEAGMDRVQADYTGMLGTVMNALVMADSLQQVGVDTRVQTAIAMQQVAEPYVRGRALRHLEKGRIVIFGAGIGSPYFSTDTTAALRAAEIEADAILMAKNGVDGVYNADPKKDKTAVKFEELTHRDVINKGLRIMDSTASTLSMDNDIDLVVFNMNQPGNIKRVVFGENIGTTVSNNIEEKE,train_WT_idx002781,"2,6-dimethoxyphenol" +train_WT_idx002782,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKMANPKYKRILIKLSGEALAGERGVGIDIQTVQTIAKEIQEVHSLGIEIALVIGGGNLWRGEPAAEAGMDRVQADYTGMLGTVMNALVMADSLQQVGVDTRVQTAIAMQQVAEPYVRGRALRHLEKGRIVIFGAGIGSPYFSTDTTAALRAAEIEADAILMAKNGVDGVYNADPKKDKTAVKFEELTHRDVINKGLRIMDSTASTLSMDNDIDLVVFNMNQPGNIKRVVFGENIGTTVSNNIEEKE,train_WT_idx002782,"2,6-dimethoxyphenol" +train_WT_idx002783,train,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MTAIAPVITIDGPSGAGKGTLCKAMAEALQWHLLDSGAIYRVLALAALHHHVDVASEDALVPLASHLDVRFVSTNGNLEVILEGEDVSGEIRTQEVANAASQVAAFPRVREALLRRQRAFRELPGLIADGRDMGTVVFPDAPVKIFLDASSEERAHRRMLQLQEKGFSVNFERLLAEIKERDDRDRNRAVAPLVPAADALVLDSTTLSIEQVIEKALQYARQKLALA,train_WT_idx002783,"2,6-dimethoxyphenol" +train_WT_idx002784,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MTAIAPVITIDGPSGAGKGTLCKAMAEALQWHLLDSGAIYRVLALAALHHHVDVASEDALVPLASHLDVRFVSTNGNLEVILEGEDVSGEIRTQEVANAASQVAAFPRVREALLRRQRAFRELPGLIADGRDMGTVVFPDAPVKIFLDASSEERAHRRMLQLQEKGFSVNFERLLAEIKERDDRDRNRAVAPLVPAADALVLDSTTLSIEQVIEKALQYARQKLALA,train_WT_idx002784,"2,6-dimethoxyphenol" +train_WT_idx002785,train,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,MTAIAPVITIDGPSGAGKGTLCKAMAEALQWHLLDSGAIYRVLALAALHHHVDVASEDALVPLASHLDVRFVSTNGNLEVILEGEDVSGEIRTQEVANAASQVAAFPRVREALLRRQRAFRELPGLIADGRDMGTVVFPDAPVKIFLDASSEERAHRRMLQLQEKGFSVNFERLLAEIKERDDRDRNRAVAPLVPAADALVLDSTTLSIEQVIEKALQYARQKLALA,train_WT_idx002785,"2,6-dimethoxyphenol" +train_WT_idx002787,train,N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(O)n1,MSRLSAAVVAIDGPAGTGKSSVSRRLARELGARFLDTGAMYRIVTLAVLRAGADPSDIAAVETIASTVQMSLGYDPDGDSCYLAGEDVSVEIRGDAVTRAVSAVSSVPAVRTRLVELQRTMAEGPGSIVVEGRDIGTVVFPDAPVKIFLTASAETRARRRNAQNVAAGLADDYDGVLADVRRRDHLDSTRAVSPLQAAGDAVIVDTSDMTEAEVVAHLLELVTRRSEAVR,train_WT_idx002787,"2,6-dimethoxyphenol" +train_WT_idx002788,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSRLSAAVVAIDGPAGTGKSSVSRRLARELGARFLDTGAMYRIVTLAVLRAGADPSDIAAVETIASTVQMSLGYDPDGDSCYLAGEDVSVEIRGDAVTRAVSAVSSVPAVRTRLVELQRTMAEGPGSIVVEGRDIGTVVFPDAPVKIFLTASAETRARRRNAQNVAAGLADDYDGVLADVRRRDHLDSTRAVSPLQAAGDAVIVDTSDMTEAEVVAHLLELVTRRSEAVR,train_WT_idx002788,"2,6-dimethoxyphenol" +train_WT_idx002791,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,MEEKLKKTKIIFVVGGPGSGKGTQCEKIVQKYGYTHLSTGDLLRSEVSSGSARGKKLSEIMEKGQLVPLETVLDMLRDAMVAKVNTSKGFLIDGYPREVQQGEEFERRIGQPTLLLYVDAGPETMTQRLLKRGETSGRVDDNEETIKKRLETYYKATEPVIAFYEKRGIVRKVNAEGSVDSVFSQVCTHLDALK,train_WT_idx002791,syringaldazine +train_WT_idx002792,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,MEEKLKKAKIIFVVGGPGSGKGTQCEKIVHKYGYTHLSTGDLLRAEVSSGSARGKKLSEIMEKGQLVPLETVLDMLRDAMVAKADTSKGFLIDGYPRQVQQGEEFERRIAQPTLLLYVDAGPETMQKRLLKRGETSGRVDDNEETIKKRLETYYKATEPVIAFYEKRGIVRKVNAEGSVDNVFSQVCTHLDALK,train_WT_idx002792,syringaldazine +train_WT_idx002793,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,MNLVLMGLPGAGKGTQGERIVEDYGIPHISTGDMFRAAMKEETPLGLEAKSYIDKGELVPDEVTIGIVKERLGKDDCERGFLLDGFPRTVAQAEALEEILEEYGKPIDYVINIEVDKDVLMERLTGRRICSVCGTTYHLVFNPPKTPGICDKDGGELYQRADDNEETVSKRLEVNMKQTQPLLDFYSEKGYLANVNGQQDIQDVYADVKDLLGGLKK,train_WT_idx002793,syringaldazine +train_WT_idx002794,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MNLVLMGLPGAGKGTQGERIVEDYGIPHISTGDMFRAAMKEETPLGLEAKSYIDKGELVPDEVTIGIVKERLGKDDCERGFLLDGFPRTVAQAEALEEILEEYGKPIDYVINIEVDKDVLMERLTGRRICSVCGTTYHLVFNPPKTPGICDKDGGELYQRADDNEETVSKRLEVNMKQTQPLLDFYSEKGYLANVNGQQDIQDVYADVKDLLGGLKK,train_WT_idx002794,syringaldazine +train_WT_idx002795,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,MATGGAAADLEDVQTVDLMSELLRRLKCSQKPDKRLIFIGPPGSGKGTQSPVVKDEYCLCHLSTGDMLRAAVASKTPLGVKAKEAMEKGELVSDDLVVGIIDEAMNKPKCQKGFILDGFPRTVTQAEKLDEMLKRRGTEIDKVLNFAIDDAILEERITGRWIHPSSGRSYHTKFAPPKTPGVDDITGEPLIQRKDDNADVLKSRLAAFHSQTQPVIDYYAKKAVLTNIQAEKAPQEVTSEVKKALS,train_WT_idx002795,syringaldazine +train_WT_idx002797,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MTAQRSTTNPVLEPLVAVHREIYPKADLSILQRAYEVADQRHASQLRQSGDPYITHPLAVANILAELGMDTTTLVAALLHDTVEDTGYTLEALTEEFGEEVGHLVDGVTKLDRVVLGSAAEGETIRKMITAMARDPRVLVIKVADRLHNMRTMRFLPPEKQARKARETLEVIAPLAHRLGMASVKWELEDLSFAILHPKKYEEIVRLVAGRAPSRDTYLAKVRAEIVNTLTASKIKATVEGRPKHYWSIYQKMIVKGRDFDDIHDLVGVRILCDEIRDCYAAVGVVHSLWQPMAGRFKDYIAQPRYGVYQSLHTTVVGPEGKPLEVQIRTRDMHRTAEYGIAAHWRYKEAKGRNGVLHPHAAAEIDDMAWMRQLLDWQREAADPGEFLESLRYDLAVQEIFVFTPKGDVITLPTGSTPVDFAYAVHTEVGHRCIGARVNGRLVALERKLENGEVVEVFTSKAPNAGPSRDWQQFVVSPRAKTKIRQWFAKERREEALETGKDAMAREVRRGGLPLQRLVNGESMAAVARELHYADVSALYTAIGEGHVSAKHVVQRLLAELGGIDQAEEELAERSTPATMPRRPRSTDDVGVSVPGAPGVLTKLAKCCTPVPGDVIMGFVTRGGGVSVHRTDCTNAASLQQQAERIIEVLWAPSPSSVFLVAIQVEALDRHRLLSDVTRALADEKVNILSASVTTSGDRVAISRFTFEMGDPKHLGHLLNAVRNVEGVYDVYRVTSAA,train_WT_idx002797,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002798,train,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MTAQRSTTNPVLEPLVAVHREIYPKADLSILQRAYEVADQRHASQLRQSGDPYITHPLAVANILAELGMDTTTLVAALLHDTVEDTGYTLEALTEEFGEEVGHLVDGVTKLDRVVLGSAAEGETIRKMITAMARDPRVLVIKVADRLHNMRTMRFLPPEKQARKARETLEVIAPLAHRLGMASVKWELEDLSFAILHPKKYEEIVRLVAGRAPSRDTYLAKVRAEIVNTLTASKIKATVEGRPKHYWSIYQKMIVKGRDFDDIHDLVGVRILCDEIRDCYAAVGVVHSLWQPMAGRFKDYIAQPRYGVYQSLHTTVVGPEGKPLEVQIRTRDMHRTAEYGIAAHWRYKEAKGRNGVLHPHAAAEIDDMAWMRQLLDWQREAADPGEFLESLRYDLAVQEIFVFTPKGDVITLPTGSTPVDFAYAVHTEVGHRCIGARVNGRLVALERKLENGEVVEVFTSKAPNAGPSRDWQQFVVSPRAKTKIRQWFAKERREEALETGKDAMAREVRRGGLPLQRLVNGESMAAVARELHYADVSALYTAIGEGHVSAKHVVQRLLAELGGIDQAEEELAERSTPATMPRRPRSTDDVGVSVPGAPGVLTKLAKCCTPVPGDVIMGFVTRGGGVSVHRTDCTNAASLQQQAERIIEVLWAPSPSSVFLVAIQVEALDRHRLLSDVTRALADEKVNILSASVTTSGDRVAISRFTFEMGDPKHLGHLLNAVRNVEGVYDVYRVTSAA,train_WT_idx002798,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002799,train,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5ccc(O)nc5=O)O[C@@H]4COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4CO[P+](=O)O)[C@@H](O)[C@H]3O)c2[nH]1,MTAQRSTTNPVLEPLVAVHREIYPKADLSILQRAYEVADQRHASQLRQSGDPYITHPLAVANILAELGMDTTTLVAALLHDTVEDTGYTLEALTEEFGEEVGHLVDGVTKLDRVVLGSAAEGETIRKMITAMARDPRVLVIKVADRLHNMRTMRFLPPEKQARKARETLEVIAPLAHRLGMASVKWELEDLSFAILHPKKYEEIVRLVAGRAPSRDTYLAKVRAEIVNTLTASKIKATVEGRPKHYWSIYQKMIVKGRDFDDIHDLVGVRILCDEIRDCYAAVGVVHSLWQPMAGRFKDYIAQPRYGVYQSLHTTVVGPEGKPLEVQIRTRDMHRTAEYGIAAHWRYKEAKGRNGVLHPHAAAEIDDMAWMRQLLDWQREAADPGEFLESLRYDLAVQEIFVFTPKGDVITLPTGSTPVDFAYAVHTEVGHRCIGARVNGRLVALERKLENGEVVEVFTSKAPNAGPSRDWQQFVVSPRAKTKIRQWFAKERREEALETGKDAMAREVRRGGLPLQRLVNGESMAAVARELHYADVSALYTAIGEGHVSAKHVVQRLLAELGGIDQAEEELAERSTPATMPRRPRSTDDVGVSVPGAPGVLTKLAKCCTPVPGDVIMGFVTRGGGVSVHRTDCTNAASLQQQAERIIEVLWAPSPSSVFLVAIQVEALDRHRLLSDVTRALADEKVNILSASVTTSGDRVAISRFTFEMGDPKHLGHLLNAVRNVEGVYDVYRVTSAA,train_WT_idx002799,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002801,train,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MKSRIPVVLLACGSFNPITNMHLRMFEVARDHLHQTGMYQVIQGIISPVNDTYGKKDLAASHHRVAMARLALQTSDWIRVDPWESEQAQWMETVKVLRHHHSKLLRSPPQMEGPDHGKALFSTPAAVPELKLLCGADVLKTFQTPNLWKDAHIQEIVEKFGLVCVGRVGHDPKGYIAESPILRMHQHNIHLAKEPVQNEISATYIRRALGQGQSVKYLIPDAVITYIKDHGLYTKGSTWKGKSTQSTEGKTS,train_WT_idx002801,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002802,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MTETTKTHVILLACGSFNPITKGHIQMFERARDYLHKTGRFIVIGGIVSPVHDSYGKQGLVSSRHRLIMCQLAVQNSDWIRVDPWECYQDTWQTTCSVLEHHRDLMKRVTGCILSNVNTPSMTPVIGQPQNETPQPIYQNSNVATKPTAAKILGKVGESLSRICCVRPPVERFTFVDENANLGTVMRYEEIELRILLLCGSDLLESFCIPGLWNEADMEVIVGDFGIVVVPRDAADTDRIMNHSSILRKYKNNIMVVKDDINHPMSVVSSTKSRLALQHGDGHVVDYLSQPVIDYILKSQLYINASG,train_WT_idx002802,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002803,train,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c1,MTETTKTHVILLACGSFNPITKGHIQMFERARDYLHKTGRFIVIGGIVSPVHDSYGKQGLVSSRHRLIMCQLAVQNSDWIRVDPWECYQDTWQTTCSVLEHHRDLMKRVTGCILSNVNTPSMTPVIGQPQNETPQPIYQNSNVATKPTAAKILGKVGESLSRICCVRPPVERFTFVDENANLGTVMRYEEIELRILLLCGSDLLESFCIPGLWNEADMEVIVGDFGIVVVPRDAADTDRIMNHSSILRKYKNNIMVVKDDINHPMSVVSSTKSRLALQHGDGHVVDYLSQPVIDYILKSQLYINASG,train_WT_idx002803,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002804,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MENSEKTEVVLLACGSFNPITNMHLRLFELAKDYMNGTGRYTVVKGIISPVGDAYKKKGLIPAYHRVIMAELATKNSKWVEVDTWESLQKEWKETLKVLRHHQEKLEASDCDHQQNSPTLERPGRKRKWTETQDSSQKKSLEPKTKAVPKVKLLCGADLLESFAVPNLWKSEDITQIVANYGLICVTRAGNDAQKFIYESDVLWKHRSNIHVVNEWIANDISSTKIRRALRRGQSIRYLVPDLVQEYIEKHNLYSSESEDRNAGVILAPLQRNTAEAKT,train_WT_idx002804,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002805,train,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c1,MENSEKTEVVLLACGSFNPITNMHLRLFELAKDYMNGTGRYTVVKGIISPVGDAYKKKGLIPAYHRVIMAELATKNSKWVEVDTWESLQKEWKETLKVLRHHQEKLEASDCDHQQNSPTLERPGRKRKWTETQDSSQKKSLEPKTKAVPKVKLLCGADLLESFAVPNLWKSEDITQIVANYGLICVTRAGNDAQKFIYESDVLWKHRSNIHVVNEWIANDISSTKIRRALRRGQSIRYLVPDLVQEYIEKHNLYSSESEDRNAGVILAPLQRNTAEAKT,train_WT_idx002805,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002806,train,O=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1,MTETTKTHVILLACGSFNPITKGHIQMFERARDYLHKTGRFIVIGGIVSPVHDSYGKQGLVSSRHRLIMCQLAVQNSDWIRVDPWECYQDTWQTTCSVLEHHRDLMKRVTGCILSNVNTPSMTPVIGQPQNETPQPIYQNSNVATKPTAAKILGKVGESLSRICCVRPPVERFTFVDENANLGTVMRYEEIELRILLLCGSDLLESFCIPGLWNEADMEVIVGDFGIVVVPRDAADTDRIMNHSSILRKYKNNIMVVKDDINHPMSVVSSTKSRLALQHGDGHVVDYLSQPVIDYILKSQLYINASG,train_WT_idx002806,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002807,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKSRIPVVLLACGSFNPITNMHLRMFEVARDHLHQTGMYQVIQGIISPVNDTYGKKDLAASHHRVAMARLALQTSDWIRVDPWESEQAQWMETVKVLRHHHSKLLRSPPQMEGPDHGKALFSTPAAVPELKLLCGADVLKTFQTPNLWKDAHIQEIVEKFGLVCVGRVGHDPKGYIAESPILRMHQHNIHLAKEPVQNEISATYIRRALGQGQSVKYLIPDAVITYIKDHGLYTKGSTWKGKSTQSTEGKTS,train_WT_idx002807,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002809,train,O=P([O-])([O-])OP(=O)([O-])[O-],MKSRIPVVLLACGSFNPITNMHLRMFEVARDHLHQTGMYQVIQGIISPVNDTYGKKDLAASHHRVAMARLALQTSDWIRVDPWESEQAQWMETVKVLRHHHSKLLRSPPQMEGPDHGKALFSTPAAVPELKLLCGADVLKTFQTPNLWKDAHIQEIVEKFGLVCVGRVGHDPKGYIAESPILRMHQHNIHLAKEPVQNEISATYIRRALGQGQSVKYLIPDAVITYIKDHGLYTKGSTWKGKSTQSTEGKTS,train_WT_idx002809,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002810,train,O=P([O-])([O-])OP(=O)([O-])[O-],MTETTKTHVILLACGSFNPITKGHIQMFERARDYLHKTGRFIVIGGIVSPVHDSYGKQGLVSSRHRLIMCQLAVQNSDWIRVDPWECYQDTWQTTCSVLEHHRDLMKRVTGCILSNVNTPSMTPVIGQPQNETPQPIYQNSNVATKPTAAKILGKVGESLSRICCVRPPVERFTFVDENANLGTVMRYEEIELRILLLCGSDLLESFCIPGLWNEADMEVIVGDFGIVVVPRDAADTDRIMNHSSILRKYKNNIMVVKDDINHPMSVVSSTKSRLALQHGDGHVVDYLSQPVIDYILKSQLYINASG,train_WT_idx002810,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002811,train,O=P([O-])([O-])OP(=O)([O-])[O-],MENSEKTEVVLLACGSFNPITNMHLRLFELAKDYMNGTGRYTVVKGIISPVGDAYKKKGLIPAYHRVIMAELATKNSKWVEVDTWESLQKEWKETLKVLRHHQEKLEASDCDHQQNSPTLERPGRKRKWTETQDSSQKKSLEPKTKAVPKVKLLCGADLLESFAVPNLWKSEDITQIVANYGLICVTRAGNDAQKFIYESDVLWKHRSNIHVVNEWIANDISSTKIRRALRRGQSIRYLVPDLVQEYIEKHNLYSSESEDRNAGVILAPLQRNTAEAKT,train_WT_idx002811,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002812,train,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c1,MGFTTGREFHPALRMRAKYNAKYLGTKSEREKYFHLAYNKHTQFLRYQEQIMSKTKEKKVGVIFGKFYPVHTGHINMIYEAFSKVDELHVIVCSDTVRDLKLFYDSKMKRMPTVQDRLRWMQQIFKYQKNQIFIHHLVEDGIPSYPNGWQSWSEAVKTLFHEKHFEPSIVFSSEPQDKAPYEKYLGLEVSLVDPDRTFFNVSATKIRTTPFQYWKFIPKEARPFFAKTVAILGGESSGKSVLVNKLAAVFNTTSAWEYGREFVFEKLGGDEQAMQYSDYPQMALGHQRYIDYAVRHSHKIAFIDTDFITTQAFCIQYEGKAHPFLDSMIKEYPFDVTILLKNNTEWVDDGLRSLGSQKQRQQFQQLLKKLLDKYKVPYIEIESPSYLDRYNQVKAVIEKVLNEEEISELQNTTFPIKGTSQ,train_WT_idx002812,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002813,train,O=P(O)(O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,MTQFNPVDHPHRRYNPLTGQWILVSPHRAKRPWQGAQETPAKQVLPAHDPDCFLCAGNVRVTGDKNPDYTGTYVFTNDFAALMSDTPDAPESHDPLMRCQSARGTSRVICFSPDHSKTLPELSVAALTEIVKTWQEQTAELGKTYPWVQVFENKGAAMGCSNPHPHGQIWANSFLPNEAEREDRLQKEYFAEQKSPMLVDYVQRELADGSRTVVETEHWLAVVPYWAAWPFETLLLPKAHVLRITDLTDAQRSDLALALKKLTSRYDNLFQCSFPYSMGWHGAPFNGEENQHWQLHAHFYPPLLRSATVRKFMVGYEMLAETQRDLTAEQAAERLRAVSDIHFRESGV,train_WT_idx002813,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002814,train,O=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1,MKSRIPVVLLACGSFNPITNMHLRMFEVARDHLHQTGMYQVIQGIISPVNDTYGKKDLAASHHRVAMARLALQTSDWIRVDPWESEQAQWMETVKVLRHHHSKLLRSPPQMEGPDHGKALFSTPAAVPELKLLCGADVLKTFQTPNLWKDAHIQEIVEKFGLVCVGRVGHDPKGYIAESPILRMHQHNIHLAKEPVQNEISATYIRRALGQGQSVKYLIPDAVITYIKDHGLYTKGSTWKGKSTQSTEGKTS,train_WT_idx002814,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002815,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MPFPVTTQGSQQTQPPQKHYGITSPISLAAPKETDCLLTQKLVETLKPFGVFEEEEELQRRILILGKLNNLVKEWIREISESKNLPQSVIENVGGKIFTFGSYRLGVHTKGADIDALCVAPRHVDRSDFFTSFYDKLKLQEEVKDLRAVEEAFVPVIKLCFDGIEIDILFARLALQTIPEDLDLRDDSLLKNLDIRCIRSLNGCRVTDEILHLVPNIDNFRLTLRAIKLWAKRHNIYSNILGFLGGVSWAMLVARTCQLYPNAIASTLVHKFFLVFSKWEWPNPVLLKQPEECNLNLPVWDPRVNPSDRYHLMPIITPAYPQQNSTYNVSVSTRMVMVEEFKQGLAITDEILLSKAEWSKLFEAPNFFQKYKHYIVLLASAPTEKQRLEWVGLVESKIRILVGSLEKNEFITLAHVNPQSFPAPKENPDKEEFRTMWVIGLVFKKTENSENLSVDLTYDIQSFTDTVYRQAINSKMFEVDMKIAAMHVKRKQLHQLLPSHVLQKKKKHSTEGVKLTPLNDSSLDLSMDSDNSMSVPSPTSAMKTSPLNSSGSSQGRNSPAPAVTAASVTNIQATEVSLPQINSSESSGGTSSESIPQTATQPAISSPPKPTVSRVVSSTRLVNPPPRPSGNAAAKIPNPIVGVKRTSSPHKEESPKKTKTEEDETSEDANCLALSGHDKTETKEQLDTETSTTQSETIQTATSLLASQKTSSTDLSDIPALPANPIPVIKNSIKLRLNR,train_WT_idx002815,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002817,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MGWDLGTRLFQRQEQRSRLSRIWLEKTRVFLEGSTRTPALPHCLFWLLQVPSTQDPLFPGYGPQCPVDLAGPPCLRPLFGGLGGYWRALQRGREGRTMTSRASELSPGRSVTAGIIIVGDEILKGHTQDTNTFFLCRTLRSLGVQVCRVSVVPDEVATIAAEVTSFSNRFTHVLTAGGIGPTHDDVTFEAVAQAFGDELKPHPKLEAATKALGGEGWEKLSLVPSSARLHYGTDPCTGQPFRFPLVSVRNVYLFPGIPELLRRVLEGMKGLFQNPAVQFHSKELYVAADEASIAPILAEAQAHFGRRLGLGSYPDWGSNYYQVKLTLDSEEEGPLEECLAYLTARLPQGSLVPYMPNAVEQASEAVYKLAESGSSLGKKVAGALQTIETSLAQYSLTQLCVGFNGGKDCTALLHLFHAAVQRKLPDVPNPLQILYIRSISPFPELEQFLQDTIKRYNLQMLEAEGSMKQALGELQARHPQLEAVLMGTRRTDPYSCSLCPFSPTDPGWPAFMRINPLLDWTYRDIWDFLRQLFVPYCILYDRGYTSLGSRENTVRNPALKCLSPGGHPTYRPAYLLENEEEERNSRT,train_WT_idx002817,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002818,train,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MTDTKQLFIEAGQSQLFHNWESLSRKDQEELLSNLEQISSKRSPAKLLEDCQNAIKFSLANSSKDTGVEISPLPPTSYESLIGNSKKENEYWRLGLEAIGKGEVAVILMAGGQGTRLGSSQPKGCYDIGLPSKKSLFQIQAEKLIRLQDMVKDKKVEIPWYIMTSGPTRAATEAYFQEHNYFGLNKEQITFFNQGTLPAFDLTGKHFLMKDPVNLSQSPDGNGGLYRAIKENKLNEDFDRRGIKHVYMYCVDNVLSKIADPVFIGFAIKHGFELATKAVRKRDAHESVGLIATKNEKPCVIEYSEISNELAEAKDKDGLLKLRAGNIVNHYYLVDLLKRDLDQWCENMPYHIAKKKIPAYDSVTGKYTKPTEPNGIKLEQFIFDVFDTVPLNKFGCLEVDRCKEFSPLKNGPGSKNDNPETSRLAYLKLGTSWLEDAGAIVKDGVLVEVSSKLSYAGENLSQFKGKVFDRSGIVLEK,train_WT_idx002818,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002819,train,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MLNNAMSVVILAAGKGTRMYSDLPKVLHTLAGKAMVQHVIDAANELGAAHVHLVYGHGGDLLKQALKDDNLNWVLQAEQLGTGHAMQQAAPFFADDEDILMLYGDVPLISVETLQRLRDAKPQGGIGLLTVKLDDPTGYGRITRENGKVTGIVEHKDATDEQRQIQEINTGILIANGADMKRWLAKLTNNNAQGEYYITDIIALAYQEGREIVAVHPQRLSEVEGVNNRLQLSRLERVYQSEQAEKLLLAGVMLRDPARFDLRGTLTHGRDVEIDTNVIIEGNVTLGHRVKIGTGCVIKNSVIGDDCEISPYTVVEDANLAAACTIGPFARLRPGAELLEGAHVGNFVEMKKARLGKGSKAGHLTYLGDAEIGDNVNIGAGTITCNYDGANKFKTIIGDDVFVGSDTQLVAPVTVGKGATIAAGTTVTRNVGENALAISRVPQTQKEGWRRPVKKK,train_WT_idx002819,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002820,train,CC(O)=N[C@H]1C(OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1O,MLNNAMSVVILAAGKGTRMYSDLPKVLHTLAGKAMVQHVIDAANELGAAHVHLVYGHGGDLLKQALKDDNLNWVLQAEQLGTGHAMQQAAPFFADDEDILMLYGDVPLISVETLQRLRDAKPQGGIGLLTVKLDDPTGYGRITRENGKVTGIVEHKDATDEQRQIQEINTGILIANGADMKRWLAKLTNNNAQGEYYITDIIALAYQEGREIVAVHPQRLSEVEGVNNRLQLSRLERVYQSEQAEKLLLAGVMLRDPARFDLRGTLTHGRDVEIDTNVIIEGNVTLGHRVKIGTGCVIKNSVIGDDCEISPYTVVEDANLAAACTIGPFARLRPGAELLEGAHVGNFVEMKKARLGKGSKAGHLTYLGDAEIGDNVNIGAGTITCNYDGANKFKTIIGDDVFVGSDTQLVAPVTVGKGATIAAGTTVTRNVGENALAISRVPQTQKEGWRRPVKKK,train_WT_idx002820,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002821,train,O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,MLNNAMSVVILAAGKGTRMYSDLPKVLHTLAGKAMVQHVIDAANELGAAHVHLVYGHGGDLLKQALKDDNLNWVLQAEQLGTGHAMQQAAPFFADDEDILMLYGDVPLISVETLQRLRDAKPQGGIGLLTVKLDDPTGYGRITRENGKVTGIVEHKDATDEQRQIQEINTGILIANGADMKRWLAKLTNNNAQGEYYITDIIALAYQEGREIVAVHPQRLSEVEGVNNRLQLSRLERVYQSEQAEKLLLAGVMLRDPARFDLRGTLTHGRDVEIDTNVIIEGNVTLGHRVKIGTGCVIKNSVIGDDCEISPYTVVEDANLAAACTIGPFARLRPGAELLEGAHVGNFVEMKKARLGKGSKAGHLTYLGDAEIGDNVNIGAGTITCNYDGANKFKTIIGDDVFVGSDTQLVAPVTVGKGATIAAGTTVTRNVGENALAISRVPQTQKEGWRRPVKKK,train_WT_idx002821,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002822,train,Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)nc1O,MKGIILSGGSGTRLYPLTKVVSKQLLPVYDKPMVYYPLSVLMLAGIKDILIISTPEDTPRFEQLLGGGSELGISLSYAVQSSPDGLAQAFIIGEEFIGDDNVALVLGDNIFYGHGFTELLQRAANRKSGATIFGYNVKDPQRFGVVEFDEKGKVISIEEKPEEPKSSYAVTGLYFYDNRVVDIAKNITPSARGELEITDVNKAYLELGELHVELLGRGFAWLDTGTHESLLQASQFIETIEKRQSLKVACLEEIAYRMGYISREQLIKLAEPLMKNEYGQYLMNLAHRSKDLVTVE,train_WT_idx002822,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002823,train,O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,MKGIILSGGSGTRLYPLTKVVSKQLLPVYDKPMVYYPLSVLMLAGIKDILIISTPEDTPRFEQLLGGGSELGISLSYAVQSSPDGLAQAFIIGEEFIGDDNVALVLGDNIFYGHGFTELLQRAANRKSGATIFGYNVKDPQRFGVVEFDEKGKVISIEEKPEEPKSSYAVTGLYFYDNRVVDIAKNITPSARGELEITDVNKAYLELGELHVELLGRGFAWLDTGTHESLLQASQFIETIEKRQSLKVACLEEIAYRMGYISREQLIKLAEPLMKNEYGQYLMNLAHRSKDLVTVE,train_WT_idx002823,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002826,train,O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,MDMALASKASPPPWNATAAEQPIPKRDKAAANDSTYLNPQAHDSVLGIILGGGAGTRLYPLTKKRAKPAVPLGANYRLIDIPVSNCLNSNISKIYVLTQFNSASLNRHLSRAYGSNIGGYKNEGFVEVLAAQQSPDNPNWFQGTADAVRQYLWLFEEHNVMEFLILAGDHLYRMDYEKFIQAHRETNADITVAALPMDEKRATAFGLMKIDEEGRIIEFAEKPKGEQLKAMMVDTTILGLDDVRAKEMPYIASMGIYVFSKDVMLQLLREQFPEANDFGSEVIPGATSIGKRVQAYLYDGYWEDIGTIAAFYNANLGITKKPIPDFSFYDRFAPIYTQPRHLPPSKVLDADVTDSVIGEGCVIKNCKINHSVVGLRSCISEGAIIEDSLLMGADYYETEADKKLLAEKGGIPIGIGKNSCIRRAIIDKNARIGDNVKILNADNVQEAAMETDGYFIKGGIVTVIKDALLPSGTVI,train_WT_idx002826,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002827,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MAASIGALKSSPSSNNCINERRNDSTRAVSSRNLSFSSSHLAGDKLMPVSSLRSQGVRFNVRRSPMIVSPKAVSDSQNSQTCLDPDASRSVLGIILGGGAGTRLYPLTKKRAKPAVPLGANYRLIDIPVSNCLNSNISKIYVLTQFNSASLNRHLSRAYASNMGGYKNEGFVEVLAAQQSPENPDWFQGTADAVRQYLWLFEEHTVLEYLILAGDHLYRMDYEKFIQAHRETDADITVAALPMDEKRATAFGLMKIDEEGRIIEFAEKPQGEQLQAMKVDTTILGLDDKRAKEMPFIASMGIYVISKDVMLNLLRDKFPGANDFGSEVIPGATSLGMRVQAYLYDGYWEDIGTIEAFYNANLGITKKPVPDFSFYDRSAPIYTQPRYLPPSKMLDADVTDSVIGEGCVIKNCKIHHSVVGLRSCISEGAIIEDSLLMGADYYETDADRKLLAAKGSVPIGIGKNCHIKRAIIDKNARIGDNVKIINKDNVQEAARETDGYFIKSGIVTVIKDALIPSGIII,train_WT_idx002827,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002828,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MQFALALDTNSGPHQIRSCEGDGIDRLEKLSIGGRKQEKALRNRCFGGRVAATTQCILTSDACPETLHSQTQSSRKNYADANRVSAIILGGGTGSQLFPLTSTRATPAVPVGGCYRLIDIPMSNCFNSGINKIFVMSQFNSTSLNRHIHRTYLEGGINFADGSVQVLAATQMPEEPAGWFQGTADSIRKFIWVLEDYYSHKSIDNIVILSGDQLYRMNYMELVQKHVEDDADITISCAPVDESRASKNGLVKIDHTGRVLQFFEKPKGADLNSMRVETNFLSYAIDDAQKYPYLASMGIYVFKKDALLDLLKSKYTQLHDFGSEILPRAVLDHSVQACIFTGYWEDVGTIKSFFDANLALTEQPSKFDFYDPKTPFFTAPRCLPPTQLDKCKMKYAFISDGCLLRECNIEHSVIGVCSRVSSGCELKDSVMMGADTYETEEEASKLLLAGKVPVGIGRNTKIRNCIIDMNARIGKNVVITNSKGIQEADHPEEGYYIRSGIVVILKNATINDGSVI,train_WT_idx002828,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002830,train,O=C(O)C(O)COP(=O)(O)O,MQFALALDTNSGPHQIRSCEGDGIDRLEKLSIGGRKQEKALRNRCFGGRVAATTQCILTSDACPETLHSQTQSSRKNYADANRVSAIILGGGTGSQLFPLTSTRATPAVPVGGCYRLIDIPMSNCFNSGINKIFVMSQFNSTSLNRHIHRTYLEGGINFADGSVQVLAATQMPEEPAGWFQGTADSIRKFIWVLEDYYSHKSIDNIVILSGDQLYRMNYMELVQKHVEDDADITISCAPVDESRASKNGLVKIDHTGRVLQFFEKPKGADLNSMRVETNFLSYAIDDAQKYPYLASMGIYVFKKDALLDLLKSKYTQLHDFGSEILPRAVLDHSVQACIFTGYWEDVGTIKSFFDANLALTEQPSKFDFYDPKTPFFTAPRCLPPTQLDKCKMKYAFISDGCLLRECNIEHSVIGVCSRVSSGCELKDSVMMGADTYETEEEASKLLLAGKVPVGIGRNTKIRNCIIDMNARIGKNVVITNSKGIQEADHPEEGYYIRSGIVVILKNATINDGSVI,train_WT_idx002830,cu2+ +train_WT_idx002831,train,O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,MAASIGALKSSPSSNNCINERRNDSTRAVSSRNLSFSSSHLAGDKLMPVSSLRSQGVRFNVRRSPMIVSPKAVSDSQNSQTCLDPDASRSVLGIILGGGAGTRLYPLTKKRAKPAVPLGANYRLIDIPVSNCLNSNISKIYVLTQFNSASLNRHLSRAYASNMGGYKNEGFVEVLAAQQSPENPDWFQGTADAVRQYLWLFEEHTVLEYLILAGDHLYRMDYEKFIQAHRETDADITVAALPMDEKRATAFGLMKIDEEGRIIEFAEKPQGEQLQAMKVDTTILGLDDKRAKEMPFIASMGIYVISKDVMLNLLRDKFPGANDFGSEVIPGATSLGMRVQAYLYDGYWEDIGTIEAFYNANLGITKKPVPDFSFYDRSAPIYTQPRYLPPSKMLDADVTDSVIGEGCVIKNCKIHHSVVGLRSCISEGAIIEDSLLMGADYYETDADRKLLAAKGSVPIGIGKNCHIKRAIIDKNARIGDNVKIINKDNVQEAARETDGYFIKSGIVTVIKDALIPSGIII,train_WT_idx002831,syringaldazine +train_WT_idx002832,train,O=C(O)C(O)COP(=O)(O)O,MDMALASKASPPPWNATAAEQPIPKRDKAAANDSTYLNPQAHDSVLGIILGGGAGTRLYPLTKKRAKPAVPLGANYRLIDIPVSNCLNSNISKIYVLTQFNSASLNRHLSRAYGSNIGGYKNEGFVEVLAAQQSPDNPNWFQGTADAVRQYLWLFEEHNVMEFLILAGDHLYRMDYEKFIQAHRETNADITVAALPMDEKRATAFGLMKIDEEGRIIEFAEKPKGEQLKAMMVDTTILGLDDVRAKEMPYIASMGIYVFSKDVMLQLLREQFPEANDFGSEVIPGATSIGKRVQAYLYDGYWEDIGTIAAFYNANLGITKKPIPDFSFYDRFAPIYTQPRHLPPSKVLDADVTDSVIGEGCVIKNCKINHSVVGLRSCISEGAIIEDSLLMGADYYETEADKKLLAEKGGIPIGIGKNSCIRRAIIDKNARIGDNVKILNADNVQEAAMETDGYFIKGGIVTVIKDALLPSGTVI,train_WT_idx002832,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002833,train,O=P([O-])([O-])OP(=O)([O-])[O-],MAVFRSGLLVLTTPLASLAPRLASILTSAARLVNHTLYVHLQPGMSLEGPAQPQSSPVQATFEVLDFITHLYAGADVHRHLDVRILLTNIRTKSTFLPPLPTSVQNLAHPPEVVLTDFQTLDGSQYNPVKQQLVRYATSCYSCCPRLASVLLYSDYGIGEVPVEPLDVPLPSTIRPASPVAGSPKQPVRGYYRGAVGGTFDRLHNAHKVLLSVACILAQEQLVVGVADKDLLKSKLLPELLQPYTERVEHLSEFLVDIKPSLTFDVIPLLDPYGPAGSDPSLEFLVVSEETYRGGMAINRFRLENDLEELALYQIQLLKDLRHTENEEDKVSSSSFRQRMLGNLLRPPYERPELPTCLYVIGLTGISGSGKSSIAQRLKGLGAFVIDSDHLGHRAYAPGGPAYQPVVEAFGTDILHKDGIINRKVLGSRVFGNKKQLKILTDIMWPIIAKLAREEMDRAVAEGKRVCVIDAAVLLEAGWQNLVHEVWTAVIPETEAVRRIVERDGLSEAAAQSRLQSQMSGQQLVEQSHVVLSTLWEPHITQRQVEKAWALLQKRIPKTHQALD,train_WT_idx002833,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002834,train,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)[C@@H](O)C(O)=NCCC(O)=NCCS,MAAPEDSKMSPANSFGAVVLGGTFDRLHDGHRMFLKAAAELARDRIVVGVCDGPMLTKKQFSDMIQPIEERMRNVETYVKSIKPELVVQAEPITDPYGPSIVDENLEAIVVSKETLPGGLSVNRKRAERGLSQLKIEVVEIVSDGSSGNKISSSTLRKMEAEKASKQKQPAEEKAS,train_WT_idx002834,guaiacol +train_WT_idx002835,train,O=P([O-])([O-])OP(=O)([O-])[O-],MQKRAIYPGTFDPITNGHIDIVTRATQMFDHVILAIAASPSKKPMFTLEERVALAQQATAHLGNVEVVGFSDLMANFARNQHATVLIRGLRAVADFEYEMQLAHMNRHLMPELESVFLMPSKEWSFISSSLVKEVARHQGDVTHFLPENVHQALMAKLA,train_WT_idx002835,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002836,train,Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1,MDPPRASHLSPRKKRPRQTGALMASSPQDIKFQDLVVFILEKKMGTTRRAFLMELARRKGFRVENELSDSVTHIVAENNSGSDVLEWLQAQKVQVSSQPELLDVSWLIECIRAGKPVEMTGKHQLVVRRDYSDSTNPGPPKTPPIAVQKISQYACQRRTTLNNCNQIFTDAFDILAENCEFRENEDSCVTFMRAASVLKSLPFTIISMKDTEGIPCLGSKVKGIIEEIIEDGESSEVKAVLNDERYQSFKLFTSVFGVGLKTSEKWFRMGFRTLSKVRSDKSLKFTRMQKAGFLYYEDLVSCVTRAEAEAVSVLVKEAVWAFLPDAFVTMTGGFRRGKKMGHDVDFLITSPGSTEDEEQLLQKVMNLWEKKGLLLYYDLVESTFEKLRLPSRKVDALDHFQKCFLIFKLPRQRVDSDQSSWQEGKTWKAIRVDLVLCPYERRAFALLGWTGSRQFERDLRRYATHERKMILDNHALYDKTKRIFLKAESEEEIFAHLGLDYIEPWERNA,train_WT_idx002836,guaiacol +train_WT_idx002837,train,O=C(O)C(=O)C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,MSFVVIIPARYASTRLPGKPLVDINGKPMIVHVLERARESGAERIIVATDHEDVARAVEAAGGEVCMTRADHQSGTERLAEVVEKCAFSDDTVIVNVQGDEPMIPATIIRQVADNLAQRQVGMATLAVPIHNAEEAFNPNAVKVVLDAEGYALYFSRATIPWDRDRFAEGLETVGDNFLRHLGIYGYRAGFIRRYVNWQPSPLEHIEMLEQLRVLWYGEKIHVAVAQEVPGTGVDTPEDLERVRAEMR,train_WT_idx002837,4-methylcatechol +train_WT_idx002838,train,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MSFVVIIPARYASTRLPGKPLVDINGKPMIVHVLERARESGAERIIVATDHEDVARAVEAAGGEVCMTRADHQSGTERLAEVVEKCAFSDDTVIVNVQGDEPMIPATIIRQVADNLAQRQVGMATLAVPIHNAEEAFNPNAVKVVLDAEGYALYFSRATIPWDRDRFAEGLETVGDNFLRHLGIYGYRAGFIRRYVNWQPSPLEHIEMLEQLRVLWYGEKIHVAVAQEVPGTGVDTPEDLERVRAEMR,train_WT_idx002838,"1,2,3-trihydroxybenzene" +train_WT_idx002840,train,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MDQIRLTHLRQLEAESIHIIREVAAEFSNPVMLYSIGKDSSVMLHLARKAFYPGTLPFPLLHVDTGWKFREMYEFRDRTAKAYGCELLVHKNPEGVAMGINPFVHGSAKHTDIMKTEGLKQALNKYGFDAAFGGARRDEEKSRAKERIYSFRDRFHRWDPKNQRPELWHNYNGQINKGESIRVFPLSNWTEQDIWQYIWLENIDIVPLYLAAERPVLERDGMLMMIDDNRIDLQPGEVIKKRMVRFRTLGCWPLTGAVESNAQTLPEIIEEMLVSTTSERQGRVIDRDQAGSMELKKRQGYF,train_WT_idx002840,"2,6-dimethoxyphenol" +train_WT_idx002841,train,O=P([O-])([O-])OP(=O)([O-])[O-],MNTALAQQIANEGGVEAWMIAQQHKSLLRFLTCGSVDDGKSTLIGRLLHDTRQIYEDQLSSLHNDSKRHGTQGEKLDLALLVDGLQAEREQGITIDVAYRYFSTEKRKFIIADTPGHEQYTRNMATGASTCELAILLIDARKGVLDQTRRHSFISTLLGIKHLVVAINKMDLVDYSEETFTRIREDYLTFAGQLPGNLDIRFVPLSALEGDNVASQSESMPWYSGPTLLEVLETVEIQRVVDAQPMRFPVQYVNRPNLDFRGYAGTLASGRVEVGQRVKVLPSGVESNVARIVTFDGDREEAFAGEAITLVLTDEIDISRGDLLLAADEALPAVQSASVDVVWMAEQPLSPGQSYDIKIAGKKTRARVDGIRYQVDINNLTQREVENLPLNGIGLVDLTFDEPLVLDRYQQNPVTGGLIFIDRLSNVTVGAGMVHEPVSQATAAPSEFSAFELELNALVRRHFPHWGARDLLGDK,train_WT_idx002841,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002842,train,O=P([O-])([O-])OP(=O)([O-])[O-],MDQIRLTHLRQLEAESIHIIREVAAEFSNPVMLYSIGKDSSVMLHLARKAFYPGTLPFPLLHVDTGWKFREMYEFRDRTAKAYGCELLVHKNPEGVAMGINPFVHGSAKHTDIMKTEGLKQALNKYGFDAAFGGARRDEEKSRAKERIYSFRDRFHRWDPKNQRPELWHNYNGQINKGESIRVFPLSNWTEQDIWQYIWLENIDIVPLYLAAERPVLERDGMLMMIDDNRIDLQPGEVIKKRMVRFRTLGCWPLTGAVESNAQTLPEIIEEMLVSTTSERQGRVIDRDQAGSMELKKRQGYF,train_WT_idx002842,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002843,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](O)[C@H]1O,MNTALAQQIANEGGVEAWMIAQQHKSLLRFLTCGSVDDGKSTLIGRLLHDTRQIYEDQLSSLHNDSKRHGTQGEKLDLALLVDGLQAEREQGITIDVAYRYFSTEKRKFIIADTPGHEQYTRNMATGASTCELAILLIDARKGVLDQTRRHSFISTLLGIKHLVVAINKMDLVDYSEETFTRIREDYLTFAGQLPGNLDIRFVPLSALEGDNVASQSESMPWYSGPTLLEVLETVEIQRVVDAQPMRFPVQYVNRPNLDFRGYAGTLASGRVEVGQRVKVLPSGVESNVARIVTFDGDREEAFAGEAITLVLTDEIDISRGDLLLAADEALPAVQSASVDVVWMAEQPLSPGQSYDIKIAGKKTRARVDGIRYQVDINNLTQREVENLPLNGIGLVDLTFDEPLVLDRYQQNPVTGGLIFIDRLSNVTVGAGMVHEPVSQATAAPSEFSAFELELNALVRRHFPHWGARDLLGDK,train_WT_idx002843,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002844,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](O)[C@H]1O,MDQIRLTHLRQLEAESIHIIREVAAEFSNPVMLYSIGKDSSVMLHLARKAFYPGTLPFPLLHVDTGWKFREMYEFRDRTAKAYGCELLVHKNPEGVAMGINPFVHGSAKHTDIMKTEGLKQALNKYGFDAAFGGARRDEEKSRAKERIYSFRDRFHRWDPKNQRPELWHNYNGQINKGESIRVFPLSNWTEQDIWQYIWLENIDIVPLYLAAERPVLERDGMLMMIDDNRIDLQPGEVIKKRMVRFRTLGCWPLTGAVESNAQTLPEIIEEMLVSTTSERQGRVIDRDQAGSMELKKRQGYF,train_WT_idx002844,"2,6-dimethoxyphenol" 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+train_WT_idx002855,train,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MNTLPEQYANTALPTLPGQPQNPCVWPRDELTVGGIKAHIDTFQRWLGDAFDNGISAEQLIEARTEFIDQLLQRLWIEAGFSQIADLALVAVGGYGRGELHPLSDVDLLILSRKKLPDDQAQKVGELLTLLWDVKLEVGHSVRTLEECMLEGLSDLTVATNLIESRLLIGDVALFLELQKHIFSEGFWPSDKFYAAKVEEQNQRHQRYHGTSYNLEPDIKSSPGGLRDIHTLQWVARRHFGATSLDEMVGFGFLTSAERAELNECLHILWRIRFALHLVVSRYDNRLLFDRQLSVAQRLNYSGEGNEPVERMMKDYFRVTRRVSELNQMLLQLFDEAILALPADEKPRPIDDEFQLRGTLIDLRDETLFMRQPEAILRMFYTMVHNSAITGIYSTTLRQLRHARRHLQQPLCNIPEARKLFLSILRHPGAVRRGLLPMHRHSVLGAYMPQWSHIVGQMQFDLFHAYTVDEHTIRVMLKLESFASEETRQRHPLCVDVWPRLPSTELIFIAALFHDIAKGRGGDHSILGAQDVVHFAELHGLNSRETQLVAWLVRQHLLMSVTAQRRDIQDPEVIKQFAEEVQTENRLRYLVCLTVADICATNETLWNSWKQSLLRELYFATEKQLRRGMQNTPDMRERVRHHQLQALALLRMDNIDEEALHQIWSRCRANYFVRHSPNQLAWHARHLLQHDLSKPLVLLSPQATRGGTEIFIWSPDRPYLFAAVCAELDRRNLSVHDAQIFTTRDGMAMDTFIVLEPDGNPLSADRHEVIRFGLEQVLTQSSWQPPQPRRQPAKLRHFTVETEVTFLPTHTDRKSFLELIALDQPGLLARVGKIFADLGISLHGARITTIGERVEDLFIIATADRRALNNELQQEVHQRLTEALNPNDKG,train_WT_idx002855,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002857,train,C[C@](O)(CO)[C@H](O)COP(=O)(O)O,MATTHLDVCAVVPAAGFGRRMQTECPKQYLSIGNQTILEHSVHALLAHPRVKRVVIAISPGDSRFAQLPLANHPRITVVDGGEERADSVLAGLKAAGDAQWVLVHDAARPCLHQDDLARLLALSETSRTGGILAAPVRDTMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGATITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT,train_WT_idx002857,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002858,train,C[C@](O)(CO)[C@H](O)COP(=O)(O)O,MATTHLDVCAVVPAAGFGRRMQTECPKQYLSIGNQTILEHSVHALLAHPRVKRVVIAISPGDSRFAQLPLANHPQITVVDGGDERADSVLAGLKAAGDAQWVLVHDAARPCLHQDDLARLLALSETSRTGGILAAPVRDTMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGATITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT,train_WT_idx002858,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002860,train,C[C@](O)(CO)[C@H](O)COP(=O)(O)O,MAMLQTNLGFITSPTFLCPKLKVKLNSYLWFSYRSQVQKLDFSKRVNRSYKRDALLLSIKCSSSTGFDNSNVVVKEKSVSVILLAGGQGKRMKMSMPKQYIPLLGQPIALYSFFTFSRMPEVKEIVVVCDPFFRDIFEEYEESIDVDLRFAIPGKERQDSVYSGLQEIDVNSELVCIHDSARPLVNTEDVEKVLKDGSAVGAAVLGVPAKATIKEVNSDSLVVKTLDRKTLWEMQTPQVIKPELLKKGFELVKSEGLEVTDDVSIVEYLKHPVYVSQGSYTNIKVTTPDDLLLAERILSEDS,train_WT_idx002860,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002861,train,CC1=C2N=C(C=C3N=C(C(C)=C4N[C@@](C)([C@@H]5N=C1[C@](C)(CCC(O)=NC[C@@H](C)OP(=O)(O)O)[C@H]5CC(=N)O)[C@@](C)(CC(=N)O)[C@@H]4CCC(=N)O)[C@@](C)(CC(=N)O)[C@@H]3CCC([NH-])=O)C(C)(C)[C@@H]2CCC(=N)O.[CH2-][C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.[Co],MDALIMAGGKGTRMGGVEKPLIKLCGRCLIDYVVSPLLKSKVNNIFIATSPNTPKTKEYINSAYKDYKNIVVIDTSGKGYIEDLNECIGYFSEPFLVVSSDLINLKSKIINSIVDYFYCIKAKTPDVEALAVMIPKEKYPNPSIDFNGLVPAGINVVSPKHGYQKEEIMVIDELIFNINTKDDLKLAEMLLKKDGL,train_WT_idx002861,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002862,train,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MDALIMAGGKGTRMGGVEKPLIKLCGRCLIDYVVSPLLKSKVNNIFIATSPNTPKTKEYINSAYKDYKNIVVIDTSGKGYIEDLNECIGYFSEPFLVVSSDLINLKSKIINSIVDYFYCIKAKTPDVEALAVMIPKEKYPNPSIDFNGLVPAGINVVSPKHGYQKEEIMVIDELIFNINTKDDLKLAEMLLKKDGL,train_WT_idx002862,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002863,train,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OC4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2[nH]1,MLKIKRVPTVVSNYQKDDGAEDPVGCGRNCLGACCLNGARLPLYACKNLVKSGEKLVISHEAIEPPVAFLESLVLGEWEDRFQRGLFRYDVTACETKVIPGKYGFVAQLNEGRHLKKRPTEFRVDKVLQSFDGSKFNFTKVGQEELLFQFEAGEDAQVQFFPCMPIDPENSPSVVAINVSPIEYGHVLLIPRVLDCLPQRIDHKSLLLAVHMAAEAANPYFRLGYNSLGAFATINHLHFQAYYLAMPFPLEKAPTKKITTTVSGVKISELLSYPVRSLLFEGGSSMQELSDTVSDCCVCLQNNNIPFNILISDCGRQIFLMPQCYAEKQALGEVSPEVLETQVNPAVWEISGHMVLKRKEDYEGASEDNAWRLLAEASLSEERFKEVTALAFEAIGCSNQEEDLEGTIVHQQNSSGNVNQKSNRTHGGPITNGTAAECLVLQ,train_WT_idx002863,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002864,train,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O)c2[nH]1,MLKIKRVPTVVSNYQKDDGAEDPVGCGRNCLGACCLNGARLPLYACKNLVKSGEKLVISHEAIEPPVAFLESLVLGEWEDRFQRGLFRYDVTACETKVIPGKYGFVAQLNEGRHLKKRPTEFRVDKVLQSFDGSKFNFTKVGQEELLFQFEAGEDAQVQFFPCMPIDPENSPSVVAINVSPIEYGHVLLIPRVLDCLPQRIDHKSLLLAVHMAAEAANPYFRLGYNSLGAFATINHLHFQAYYLAMPFPLEKAPTKKITTTVSGVKISELLSYPVRSLLFEGGSSMQELSDTVSDCCVCLQNNNIPFNILISDCGRQIFLMPQCYAEKQALGEVSPEVLETQVNPAVWEISGHMVLKRKEDYEGASEDNAWRLLAEASLSEERFKEVTALAFEAIGCSNQEEDLEGTIVHQQNSSGNVNQKSNRTHGGPITNGTAAECLVLQ,train_WT_idx002864,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002865,train,O=P(O)(O)OC1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O,MLKIKRVPTVVSNYQKDDGAEDPVGCGRNCLGACCLNGARLPLYACKNLVKSGEKLVISHEAIEPPVAFLESLVLGEWEDRFQRGLFRYDVTACETKVIPGKYGFVAQLNEGRHLKKRPTEFRVDKVLQSFDGSKFNFTKVGQEELLFQFEAGEDAQVQFFPCMPIDPENSPSVVAINVSPIEYGHVLLIPRVLDCLPQRIDHKSLLLAVHMAAEAANPYFRLGYNSLGAFATINHLHFQAYYLAMPFPLEKAPTKKITTTVSGVKISELLSYPVRSLLFEGGSSMQELSDTVSDCCVCLQNNNIPFNILISDCGRQIFLMPQCYAEKQALGEVSPEVLETQVNPAVWEISGHMVLKRKEDYEGASEDNAWRLLAEASLSEERFKEVTALAFEAIGCSNQEEDLEGTIVHQQNSSGNVNQKSNRTHGGPITNGTAAECLVLQ,train_WT_idx002865,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" 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+train_WT_idx002871,train,O=P([O-])([O-])[O-],MLLKIKRVPTVVSNYQKDETVEEGGCGRNCLSKCCINGARLPLYTCKNLDKSVGENTESPVTFLESLVIGEWEDRFQRGLFRYDVTACETKVIPGKYGFIAQLNEGRHLKKRPTEFRVDKVLQPFDGNKFNFTKVGQEELLFQFKASTNDDDSEIQFLASMPLDADNSPSVVAINVSPIEYGHVLLIPRVLDCLPQRIDHKSLLLALQMAAEADNPYFRLGYNSLGAFATINHLHFQAYYLAMQFPIEKASSLKITTTNNGVKISKLLNYPVRGLLVEGGNTIKDLADTVSDASVCLQNNNIPFNILISDSGKRIFLLPQCYAEKQALGEVSSTLLDTQVNPAVWEMSGHMVLKRKEDYEGASEEKAWRLLAEVSLSEERFREVNTMIFDAIGFSSHEEEEEEELEEQNSMNGGSFTIVHCPSVKEEAVSN,train_WT_idx002871,methyl syringate 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+train_WT_idx002876,train,N=c1nc([O-])c2c([nH]1)N[C@@H]1O[C@H](COP(=O)([O-])[O-])C([S-])=C(S)[C@@H]1N2.[Mo+2].[O].[O],MNLMTTITGVVLAGGKARRMGGVDKGLLELNGKPLWQHVADALMTQLSHVVVNANRHQEIYQASGLKVIEDSLADYPGPLAGMLSVMQQEAGEWFLFCPCDTPYIPPDLAARLNHQRKDAPVVWVHDGERDHPTIALVNRAIEPLLLEYLQAGERRVMVFMRLAGGHAVDFSDHKDAFVNVNTPEELARWQEKR,train_WT_idx002876,syringaldazine +train_WT_idx002877,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MGNGESQLSSVPAQKLGWFIQEYLKPYEECQTLIDEMVNTICDVLQEPEQFPLVQGVAIGGSYGRKTVLRGNSDGTLVLFFSDLKQFQDQKRSQRDILDKTGDKLKFCLFTKWLKNNFEIQKSLDGFTIQVFTKNQRISFEVLAAFNALSLNDNPSPWIYRELKRSLDKTNASPGEFAVCFTELQQKFFDNRPGKLKDLILLIKHWHQQCQKKIKDLPSLSPYALELLTVYAWEQGCRKDNFDIAEGVRTVLELIKCQEKLCIYWMVNYNFEDETIRNILLHQLQSARPVILDPVDPTNNVSGDKICWQWLKKEAQTWLTSPNLDNELPAPSWNVLPAPLFTTPGHLLDKFIKEFLQPNKCFLEQIDSAVNIIRTFLKENCFRQSTAKIQIVRGGSTAKGTALKTGSDADLVVFHNSLKSYTSQKNERHKIVKEIHEQLKAFWREKEEELEVSFEPPKWKAPRVLSFSLKSKVLNESVSFDVLPAFNALGQLSSGSTPSPEVYAGLIDLYKSSDLPGGEFSTCFTVLQRNFIRSRPTKLKDLIRLVKHWYKECERKLKPKGSLPPKYALELLTIYAWEQGSGVPDFDTAEGFRTVLELVTQYQQLCIFWKVNYNFEDETVRKFLLSQLQKTRPVILDPAEPTGDVGGGDRWCWHLLAKEAKEWLSSPCFKDGTGNPIPPWKVPTMQTPGSCGARIHPIVNEMFSSRSHRILNNNSKRNF,train_WT_idx002877,"2,6-dimethoxyphenol" +train_WT_idx002878,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O,MGNGESQLSSVPAQKLGWFIQEYLKPYEECQTLIDEMVNTICDVLQEPEQFPLVQGVAIGGSYGRKTVLRGNSDGTLVLFFSDLKQFQDQKRSQRDILDKTGDKLKFCLFTKWLKNNFEIQKSLDGFTIQVFTKNQRISFEVLAAFNALSLNDNPSPWIYRELKRSLDKTNASPGEFAVCFTELQQKFFDNRPGKLKDLILLIKHWHQQCQKKIKDLPSLSPYALELLTVYAWEQGCRKDNFDIAEGVRTVLELIKCQEKLCIYWMVNYNFEDETIRNILLHQLQSARPVILDPVDPTNNVSGDKICWQWLKKEAQTWLTSPNLDNELPAPSWNVLPAPLFTTPGHLLDKFIKEFLQPNKCFLEQIDSAVNIIRTFLKENCFRQSTAKIQIVRGGSTAKGTALKTGSDADLVVFHNSLKSYTSQKNERHKIVKEIHEQLKAFWREKEEELEVSFEPPKWKAPRVLSFSLKSKVLNESVSFDVLPAFNALGQLSSGSTPSPEVYAGLIDLYKSSDLPGGEFSTCFTVLQRNFIRSRPTKLKDLIRLVKHWYKECERKLKPKGSLPPKYALELLTIYAWEQGSGVPDFDTAEGFRTVLELVTQYQQLCIFWKVNYNFEDETVRKFLLSQLQKTRPVILDPAEPTGDVGGGDRWCWHLLAKEAKEWLSSPCFKDGTGNPIPPWKVPTMQTPGSCGARIHPIVNEMFSSRSHRILNNNSKRNF,train_WT_idx002878,syringaldazine 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+train_WT_idx002880,train,CP(=O)([O-])[O-],MYVAVKGGEKAIDAAHALQESRRRGDTDLPELSVAQIEQQLNLAVDRVMTEGGIADRELAALALKQASGDNVEAIFLLRAYRTTLAKLAVSEPLDTTGMRLERRISAVYKDIPGGQLLGPTYDYTHRLLDFTLLANGEAPTLTTADSEQQPSPHVFSLLARQGLAKFEEDSGAQPDDITRTPPVYPCSRSSRLQQLMRGDEGYLLALAYSTQRGYGRNHPFAGEIRSGYIDVSIVPEELGFAVNVGELLMTECEMVNGFIDPPGEPPHFTRGYGLVFGMSERKAMAMALVDRALQAPEYGEHATGPAQDEEFVLAHADNVEAAGFVSHLKLPHYVDFQAELELLKRLQQEQNHG,train_WT_idx002880,syringaldazine +train_WT_idx002881,train,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MYVAVKGGEKAIDAAHALQESRRRGDTDLPELSVAQIEQQLNLAVDRVMTEGGIADRELAALALKQASGDNVEAIFLLRAYRTTLAKLAVSEPLDTTGMRLERRISAVYKDIPGGQLLGPTYDYTHRLLDFTLLANGEAPTLTTADSEQQPSPHVFSLLARQGLAKFEEDSGAQPDDITRTPPVYPCSRSSRLQQLMRGDEGYLLALAYSTQRGYGRNHPFAGEIRSGYIDVSIVPEELGFAVNVGELLMTECEMVNGFIDPPGEPPHFTRGYGLVFGMSERKAMAMALVDRALQAPEYGEHATGPAQDEEFVLAHADNVEAAGFVSHLKLPHYVDFQAELELLKRLQQEQNHG,train_WT_idx002881,syringaldazine +train_WT_idx002884,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MQRVYAFEDGDGTNKKLLGGKGAGLCTMTKIGLPVPQGFVITTEMCKQFIANGNKMPEGLMEEVKKNMQLVEKKSGKVFGGEENPLLVSVRSGAAMSMPGMMDTILNLGLNDKTVVALAKLTNNERFAYDSYRRFVSLFGKIALNVDDEVYDKTLENKKVEKGVKLDTELDANDMKELAQVFIKKTEEFTKQPFPVDPYAQLEFAICAVFRSWMGKRAVDYRREFKITPEQADGTAVSVVSMVYGNMGNDSATGVCFTRDPGTGENMFFGEYLKNAQGEDVVAGIRTPQIISKMAEDADLPGCYEQLLDIRKKLEGYFHEVQDFEFTIERKKLYMLQTRNGKMNATATVRTGVDMVEEGLITKEQAIMRIAPQSVDQLLHKNMPANYAEAPLVKGLPASPGAATGAVVFDADDAVEQAKGKKVLLLREETKPEDIHGFFVAEGILTCRGGKTSHAAVVARGMGKPCVSGAEGIKVDVAKKIAKIGSLEVHEGDILTIDGSTGCVYKGEVPLEEPQVGSGYFGTILKWANEIKKIGVFANADLPSAAKKALEFGAEGIGLCRTERMFNAVERLPIVVKMILSNTLEERKKYLNELMPLQKQDFIGLLKTMNGLPVTVRLLDPPLHEFLPTLEELMREIFEMKLSGKTEGLAEKEVVLKKVKELMEVNPMIGHRGIRLGTTNPEIYEMQIRAFLEATAEVIKEGIKTHAEIMIPNVTEVNELINLRKNVLEPVHEEVEKKYGIKVPFMYGTMVECVRAALTADKIATEASFFSFGTNDLTQGTFSYSREDSENKFIPKYVELKILPANPFEILDRPGVGEVMRIAVTKGRQTRPELLVGICGEHGGEPSSIEWCHMIGLNYVSCSSYRIPVARIAAAQAQIRHPREN,train_WT_idx002884,syringaldazine +train_WT_idx002885,train,CC(=O)C(=O)[O-],MQRVYAFEDGDGTNKKLLGGKGAGLCTMTKIGLPVPQGFVITTEMCKQFIANGNKMPEGLMEEVKKNMQLVEKKSGKVFGGEENPLLVSVRSGAAMSMPGMMDTILNLGLNDKTVVALAKLTNNERFAYDSYRRFVSLFGKIALNVDDEVYDKTLENKKVEKGVKLDTELDANDMKELAQVFIKKTEEFTKQPFPVDPYAQLEFAICAVFRSWMGKRAVDYRREFKITPEQADGTAVSVVSMVYGNMGNDSATGVCFTRDPGTGENMFFGEYLKNAQGEDVVAGIRTPQIISKMAEDADLPGCYEQLLDIRKKLEGYFHEVQDFEFTIERKKLYMLQTRNGKMNATATVRTGVDMVEEGLITKEQAIMRIAPQSVDQLLHKNMPANYAEAPLVKGLPASPGAATGAVVFDADDAVEQAKGKKVLLLREETKPEDIHGFFVAEGILTCRGGKTSHAAVVARGMGKPCVSGAEGIKVDVAKKIAKIGSLEVHEGDILTIDGSTGCVYKGEVPLEEPQVGSGYFGTILKWANEIKKIGVFANADLPSAAKKALEFGAEGIGLCRTERMFNAVERLPIVVKMILSNTLEERKKYLNELMPLQKQDFIGLLKTMNGLPVTVRLLDPPLHEFLPTLEELMREIFEMKLSGKTEGLAEKEVVLKKVKELMEVNPMIGHRGIRLGTTNPEIYEMQIRAFLEATAEVIKEGIKTHAEIMIPNVTEVNELINLRKNVLEPVHEEVEKKYGIKVPFMYGTMVECVRAALTADKIATEASFFSFGTNDLTQGTFSYSREDSENKFIPKYVELKILPANPFEILDRPGVGEVMRIAVTKGRQTRPELLVGICGEHGGEPSSIEWCHMIGLNYVSCSSYRIPVARIAAAQAQIRHPREN,train_WT_idx002885,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002886,train,O=P([O-])([O-])OP(=O)([O-])[O-],MQRVYAFEDGDGTNKKLLGGKGAGLCTMTKIGLPVPQGFVITTEMCKQFIANGNKMPEGLMEEVKKNMQLVEKKSGKVFGGEENPLLVSVRSGAAMSMPGMMDTILNLGLNDKTVVALAKLTNNERFAYDSYRRFVSLFGKIALNVDDEVYDKTLENKKVEKGVKLDTELDANDMKELAQVFIKKTEEFTKQPFPVDPYAQLEFAICAVFRSWMGKRAVDYRREFKITPEQADGTAVSVVSMVYGNMGNDSATGVCFTRDPGTGENMFFGEYLKNAQGEDVVAGIRTPQIISKMAEDADLPGCYEQLLDIRKKLEGYFHEVQDFEFTIERKKLYMLQTRNGKMNATATVRTGVDMVEEGLITKEQAIMRIAPQSVDQLLHKNMPANYAEAPLVKGLPASPGAATGAVVFDADDAVEQAKGKKVLLLREETKPEDIHGFFVAEGILTCRGGKTSHAAVVARGMGKPCVSGAEGIKVDVAKKIAKIGSLEVHEGDILTIDGSTGCVYKGEVPLEEPQVGSGYFGTILKWANEIKKIGVFANADLPSAAKKALEFGAEGIGLCRTERMFNAVERLPIVVKMILSNTLEERKKYLNELMPLQKQDFIGLLKTMNGLPVTVRLLDPPLHEFLPTLEELMREIFEMKLSGKTEGLAEKEVVLKKVKELMEVNPMIGHRGIRLGTTNPEIYEMQIRAFLEATAEVIKEGIKTHAEIMIPNVTEVNELINLRKNVLEPVHEEVEKKYGIKVPFMYGTMVECVRAALTADKIATEASFFSFGTNDLTQGTFSYSREDSENKFIPKYVELKILPANPFEILDRPGVGEVMRIAVTKGRQTRPELLVGICGEHGGEPSSIEWCHMIGLNYVSCSSYRIPVARIAAAQAQIRHPREN,train_WT_idx002886,quercetin +train_WT_idx002887,train,C=C(OP(=O)(O)O)C(=O)O,MQRVYAFEDGDGTNKKLLGGKGAGLCTMTKIGLPVPQGFVITTEMCKQFIANGNKMPEGLMEEVKKNMQLVEKKSGKVFGGEENPLLVSVRSGAAMSMPGMMDTILNLGLNDKTVVALAKLTNNERFAYDSYRRFVSLFGKIALNVDDEVYDKTLENKKVEKGVKLDTELDANDMKELAQVFIKKTEEFTKQPFPVDPYAQLEFAICAVFRSWMGKRAVDYRREFKITPEQADGTAVSVVSMVYGNMGNDSATGVCFTRDPGTGENMFFGEYLKNAQGEDVVAGIRTPQIISKMAEDADLPGCYEQLLDIRKKLEGYFHEVQDFEFTIERKKLYMLQTRNGKMNATATVRTGVDMVEEGLITKEQAIMRIAPQSVDQLLHKNMPANYAEAPLVKGLPASPGAATGAVVFDADDAVEQAKGKKVLLLREETKPEDIHGFFVAEGILTCRGGKTSHAAVVARGMGKPCVSGAEGIKVDVAKKIAKIGSLEVHEGDILTIDGSTGCVYKGEVPLEEPQVGSGYFGTILKWANEIKKIGVFANADLPSAAKKALEFGAEGIGLCRTERMFNAVERLPIVVKMILSNTLEERKKYLNELMPLQKQDFIGLLKTMNGLPVTVRLLDPPLHEFLPTLEELMREIFEMKLSGKTEGLAEKEVVLKKVKELMEVNPMIGHRGIRLGTTNPEIYEMQIRAFLEATAEVIKEGIKTHAEIMIPNVTEVNELINLRKNVLEPVHEEVEKKYGIKVPFMYGTMVECVRAALTADKIATEASFFSFGTNDLTQGTFSYSREDSENKFIPKYVELKILPANPFEILDRPGVGEVMRIAVTKGRQTRPELLVGICGEHGGEPSSIEWCHMIGLNYVSCSSYRIPVARIAAAQAQIRHPREN,train_WT_idx002887,morin +train_WT_idx002888,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,MQRVYAFEDGDGTNKKLLGGKGAGLCTMTKIGLPVPQGFVITTEMCKQFIANGNKMPEGLMEEVKKNMQLVEKKSGKVFGGEENPLLVSVRSGAAMSMPGMMDTILNLGLNDKTVVALAKLTNNERFAYDSYRRFVSLFGKIALNVDDEVYDKTLENKKVEKGVKLDTELDANDMKELAQVFIKKTEEFTKQPFPVDPYAQLEFAICAVFRSWMGKRAVDYRREFKITPEQADGTAVSVVSMVYGNMGNDSATGVCFTRDPGTGENMFFGEYLKNAQGEDVVAGIRTPQIISKMAEDADLPGCYEQLLDIRKKLEGYFHEVQDFEFTIERKKLYMLQTRNGKMNATATVRTGVDMVEEGLITKEQAIMRIAPQSVDQLLHKNMPANYAEAPLVKGLPASPGAATGAVVFDADDAVEQAKGKKVLLLREETKPEDIHGFFVAEGILTCRGGKTSHAAVVARGMGKPCVSGAEGIKVDVAKKIAKIGSLEVHEGDILTIDGSTGCVYKGEVPLEEPQVGSGYFGTILKWANEIKKIGVFANADLPSAAKKALEFGAEGIGLCRTERMFNAVERLPIVVKMILSNTLEERKKYLNELMPLQKQDFIGLLKTMNGLPVTVRLLDPPLHEFLPTLEELMREIFEMKLSGKTEGLAEKEVVLKKVKELMEVNPMIGHRGIRLGTTNPEIYEMQIRAFLEATAEVIKEGIKTHAEIMIPNVTEVNELINLRKNVLEPVHEEVEKKYGIKVPFMYGTMVECVRAALTADKIATEASFFSFGTNDLTQGTFSYSREDSENKFIPKYVELKILPANPFEILDRPGVGEVMRIAVTKGRQTRPELLVGICGEHGGEPSSIEWCHMIGLNYVSCSSYRIPVARIAAAQAQIRHPREN,train_WT_idx002888,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002889,train,CC(=O)C(=O)[O-],MAASVSRAICVQKPGSKCTRDREATSFARRSVAAPRPPHAKAAGVIRSDSGAGRGQHCSPLRAVVDAAPIQTTKKRVFHFGKGKSEGNKTMKELLGGKGANLAEMASIGLSVPPGFTVSTEACQQYQDAGCALPAGLWAEIVDGLQWVEEYMGATLGDPQRPLLLSVRSGAAVSMPGMMDTVLNLGLNDEVAAGLAAKSGERFAYDSFRRFLDMFGNVVMDIPRSLFEEKLEHMKESKGLKNDTDLTASDLKELVGQYKEVYLSAKGEPFPSDPKKQLELAVLAVFNSWESPRAKKYRSINQITGLRGTAVNVQCMVFGNMGNTSGTGVLFTRNPNTGEKKLYGEFLVNAQGEDVVAGIRTPEDLDAMKNLMPQAYDELVENCNILESHYKEMQDIEFTVQENRLWMLQCRTGKRTGKSAVKIAVDMVNEGLVEPRSAIKMVEPGHLDQLLHPQFENPSAYKDQVIATGLPASPGAAVGQVVFTAEDAEAWHSQGKAAILVRAETSPEDVGGMHAAVGILTERGGMTSHAAVVARWWGKCCVSGCSGIRVNDAEKLVTIGSHVLREGEWLSLNGSTGEVILGKQPLSPPALSGDLGTFMAWVDDVRKLKVLANADTPDDALTARNNGAQGIGLCRTEHMFFASDERIKAVRQMIMAPTLELRQQALDRLLTYQRSDFEGIFRAMDGLPVTIRLLDHPSYEFLPEGNIEDIVSELCAETGANQEDALARIEKLSEVNPMLGFRGCRLGISYPELTEMQARAIFEAAIAMTNQGVQVFPEIMVPLVGTPQELGHQVTLIRQVAEKVFANVGKTIGYKVGTMIEIPRAALVADEIAEQAEFFSFGTNDLTQMTFGYSRDDVGKFIPVHLAQGILQHDPFEVLDQRGVGELVKFATERGRKARPNLKVGICGEHGGEPSSVAFFAKAGLDFVSCSPFRVPIARLAAAQVLV,train_WT_idx002889,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002890,train,C=C(OP(=O)(O)O)C(=O)O,MAASVSRAICVQKPGSKCTRDREATSFARRSVAAPRPPHAKAAGVIRSDSGAGRGQHCSPLRAVVDAAPIQTTKKRVFHFGKGKSEGNKTMKELLGGKGANLAEMASIGLSVPPGFTVSTEACQQYQDAGCALPAGLWAEIVDGLQWVEEYMGATLGDPQRPLLLSVRSGAAVSMPGMMDTVLNLGLNDEVAAGLAAKSGERFAYDSFRRFLDMFGNVVMDIPRSLFEEKLEHMKESKGLKNDTDLTASDLKELVGQYKEVYLSAKGEPFPSDPKKQLELAVLAVFNSWESPRAKKYRSINQITGLRGTAVNVQCMVFGNMGNTSGTGVLFTRNPNTGEKKLYGEFLVNAQGEDVVAGIRTPEDLDAMKNLMPQAYDELVENCNILESHYKEMQDIEFTVQENRLWMLQCRTGKRTGKSAVKIAVDMVNEGLVEPRSAIKMVEPGHLDQLLHPQFENPSAYKDQVIATGLPASPGAAVGQVVFTAEDAEAWHSQGKAAILVRAETSPEDVGGMHAAVGILTERGGMTSHAAVVARWWGKCCVSGCSGIRVNDAEKLVTIGSHVLREGEWLSLNGSTGEVILGKQPLSPPALSGDLGTFMAWVDDVRKLKVLANADTPDDALTARNNGAQGIGLCRTEHMFFASDERIKAVRQMIMAPTLELRQQALDRLLTYQRSDFEGIFRAMDGLPVTIRLLDHPSYEFLPEGNIEDIVSELCAETGANQEDALARIEKLSEVNPMLGFRGCRLGISYPELTEMQARAIFEAAIAMTNQGVQVFPEIMVPLVGTPQELGHQVTLIRQVAEKVFANVGKTIGYKVGTMIEIPRAALVADEIAEQAEFFSFGTNDLTQMTFGYSRDDVGKFIPVHLAQGILQHDPFEVLDQRGVGELVKFATERGRKARPNLKVGICGEHGGEPSSVAFFAKAGLDFVSCSPFRVPIARLAAAQVLV,train_WT_idx002890,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002892,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MAYRFIKWFEELSKNDVPLVGGKGANLGEMTNAGIPVPPGFCVTAEAYKYFVENVKVSKEDVKRILGEKVNKGTISEVLAQAPDEPRPLQDWIMDIISKTDVDDSKMLQENTEAIRTLIKSLDMPSEIAEEIKQAYKELSQRFGQEEVYVAVRSSATAEDLPEASFAGQQETYLDVLGADDVIDKVKRCWASLWTARATFYRAKQGFDHSKVYLSAVVQKMVNSEKSGVMFTANPVTNNRNEIMINASWGLGEAVVSGAVTPDEYIVEKGTWKIKEKVIAKKEVMVIRNPETGRGTVMVKVAEYLGPEWVEKQVLTDEQIIEVAKMGQKIEDHYGWPQDIEWAYDKDDGKLYIVQSRPITTLKEEATAEEAEEVEEAEVILKGLGASPGIGAGRVVVIFDASEIDKVKEGDILVTTMTNPDMVPAMKRAAAIVTDEGGRTSHAAIVSRELGIPCVVGTKEATKKLKTGMYVTVDGTRGLVYKGIVKSLVKKKEEAKAEGGQVVVAGAPLVTGTMVKVNVSMPEVAERAAATGADGVGLLRAEHMILSIGQHPIKFIKEGKEEELVEKLAEGIEKVAAAFYPRPVWYRTLDAPTNEFREMPGGEDEPEERNPMLGWRGIRRGLDQPELLRAEFKAIKKVVEKGYNNIGVMLPLVSHPEQIREAKRIAREVGLEPHKDVAWGVMIEVPAAAIIIEDLIKEGIDFVSFGTNDLTQYTLAIDRDNERVAKLYDETHPAVLKLIKHVIKVCKRYGVETSICGQAGSDPKMARILVRLGIDSISANPDAVQLIRQVVAQEERKLMLEAARKQLFEEEEEEELF,train_WT_idx002892,catechol +train_WT_idx002894,train,O=P([O-])([O-])[O-],MAYRFIKWFEELSKNDVPLVGGKGANLGEMTNAGIPVPPGFCVTAEAYKYFVENVKVSKEDVKRILGEKVNKGTISEVLAQAPDEPRPLQDWIMDIISKTDVDDSKMLQENTEAIRTLIKSLDMPSEIAEEIKQAYKELSQRFGQEEVYVAVRSSATAEDLPEASFAGQQETYLDVLGADDVIDKVKRCWASLWTARATFYRAKQGFDHSKVYLSAVVQKMVNSEKSGVMFTANPVTNNRNEIMINASWGLGEAVVSGAVTPDEYIVEKGTWKIKEKVIAKKEVMVIRNPETGRGTVMVKVAEYLGPEWVEKQVLTDEQIIEVAKMGQKIEDHYGWPQDIEWAYDKDDGKLYIVQSRPITTLKEEATAEEAEEVEEAEVILKGLGASPGIGAGRVVVIFDASEIDKVKEGDILVTTMTNPDMVPAMKRAAAIVTDEGGRTSHAAIVSRELGIPCVVGTKEATKKLKTGMYVTVDGTRGLVYKGIVKSLVKKKEEAKAEGGQVVVAGAPLVTGTMVKVNVSMPEVAERAAATGADGVGLLRAEHMILSIGQHPIKFIKEGKEEELVEKLAEGIEKVAAAFYPRPVWYRTLDAPTNEFREMPGGEDEPEERNPMLGWRGIRRGLDQPELLRAEFKAIKKVVEKGYNNIGVMLPLVSHPEQIREAKRIAREVGLEPHKDVAWGVMIEVPAAAIIIEDLIKEGIDFVSFGTNDLTQYTLAIDRDNERVAKLYDETHPAVLKLIKHVIKVCKRYGVETSICGQAGSDPKMARILVRLGIDSISANPDAVQLIRQVVAQEERKLMLEAARKQLFEEEEEEELF,train_WT_idx002894,guaiacol +train_WT_idx002896,train,O=S([O-])(O)=S,MAAPQLFRALVSAQWVAEALKSPRASQPLKLLDASWYLPKLGRDARREFEERHIPGAAFFDIDRCSDHTSPYDHMLPSATHFADYAGSLGVSAATHVVIYDGSDQGLYSAPRVWWMFRAFGHHSVSLLDGGFRYWLSQNLPISSGKSPSEPAEFCAQLDPSFIKTHEDILENLDARRFQVVDARAAGRFQGTQPEPRDGIEPGHIPGSVNIPFTEFLTSEGLEKSPEEIQRLFQEKKVDLSKPLVATCGSGVTACHVVLGAFLCGKPDVPVYDGSWVEWYMRAQPEHVISQGRGKTL,train_WT_idx002896,"2,6-dimethoxyphenol" +train_WT_idx002898,train,O=S([O-])(O)=S,MKRAFSSQLRSAYPASKSTHFGRVMASSGSEAKANYAPISTNEPVVSVDWLHSNLGDADIKVLDASWYMAHEQRNPIQEYQVAHIPGALFFDLNGIADRKTNLRHMLPSEEAFAAGCSALGIENNDGVVVYDGMGLFSAARVWWMFRVFGHDKVWVLDGGLPKWRASGYDVESSVSNDAILKASAATEAIEKIYQGQTISPITFQTKFRPHLVLALDQVKENIEDKTYQHIDARSKARFDGIAPEPWKGLPSGHIPGSKCVPFPLMFDSSQTLLPAEELKKQFEQEDISLDSPIAASCGTGVTACILALGLYRLGKTNVAIYDGSWTEWATAPNLPIVGSSS,train_WT_idx002898,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002899,train,O=C([O-])C(=O)CS,MVHQVLYRALVSTKWLAESIRSGKVGPSLRVLDASWYSPGTRQARKEYQERHVPGASFFDIEECRDTTSPYEMMLPSEAHFGDYVGNLGISNDTHVVVYDGDDLGSFYAPRVWWMFRVFGHRTVSVLNGGFRNWLKEGHPVTSEPSRPEPAVFKATLNRSLLKTYEQVLENLQSKRFQLVDSRAQGRYLGTQPEPDAVGLDSGHIRGSVNVPFMNFLTEDGFEKSPEELRAIFQDKKVDLSQPLIATCRKGVTACHIALAAYLCGKPDVAVYDGSWSEWFRRAPPETRVSQGKSGKA,train_WT_idx002899,"2,6-dimethoxyphenol" +train_WT_idx002900,train,OCCS,MAAPQLFRALVSAQWVAEALKSPRASQPLKLLDASWYLPKLGRDARREFEERHIPGAAFFDIDRCSDHTSPYDHMLPSATHFADYAGSLGVSAATHVVIYDGSDQGLYSAPRVWWMFRAFGHHSVSLLDGGFRYWLSQNLPISSGKSPSEPAEFCAQLDPSFIKTHEDILENLDARRFQVVDARAAGRFQGTQPEPRDGIEPGHIPGSVNIPFTEFLTSEGLEKSPEEIQRLFQEKKVDLSKPLVATCGSGVTACHVVLGAFLCGKPDVPVYDGSWVEWYMRAQPEHVISQGRGKTL,train_WT_idx002900,"2,6-dimethoxyphenol" +train_WT_idx002901,train,O=C([O-])C(=O)CS,MAAPQLFRALVSAQWVAEALKSPRASQPLKLLDASWYLPKLGRDARREFEERHIPGAAFFDIDRCSDHTSPYDHMLPSATHFADYAGSLGVSAATHVVIYDGSDQGLYSAPRVWWMFRAFGHHSVSLLDGGFRYWLSQNLPISSGKSPSEPAEFCAQLDPSFIKTHEDILENLDARRFQVVDARAAGRFQGTQPEPRDGIEPGHIPGSVNIPFTEFLTSEGLEKSPEEIQRLFQEKKVDLSKPLVATCGSGVTACHVVLGAFLCGKPDVPVYDGSWVEWYMRAQPEHVISQGRGKTL,train_WT_idx002901,"2,6-dimethoxyphenol" +train_WT_idx002902,train,O=C([O-])C(=O)CS,MASTLFSRTFLAASHRLITPSLPQKIFNPATFLSRSLHSQLGSASTAYKSTTWARRAMASTGVETKAGYSTSSVSTSEPVVSVDWLHANLREPDLKILDASWYMPDEQRNPIQEYQVAHIPRALFFDLDGISDRKTSLPHMLPTEEAFAAGCSALGIDNKDEVVVYDGKGIFSAARVWWMFRVFGHEKVWVLDGGLPRWRASGYDVESSASGDAILKASAASEAIEKIYQGQTVSPITFQTKFQPHLVWTLDQVKNNMEDPTYQHIDARSKARFDGTAPEPRKGIRSGHIPGSKCIPFPQMFDSCNTLLPAEELKKRFDQEDISLDKPIMASCGTGVTACILAMGLHRLGKTDVPIYDGSWTEWATQPDLPIESVESSS,train_WT_idx002902,"2,6-dimethoxyphenol" +train_WT_idx002903,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKFIIKLFPEITIKSQSVRLRFIKILTGNIRNVLKHYDETLAVVRHWDNIEVRAKDENQRLAIRDALTRIPGIHHILEVEDVPFTDMHDIFEKALVQYRDQLEGKTFCVRVKRRGKHDFSSIDVERYVGGGLNQHIESARVKLTNPDVTVHLEVEDDRLLLIKGRYEGIGGFPIGTQEDVLSLISGGFDSGVSSYMLMRRGCRVHYCFFNLGGAAHEIGVRQVAHYLWNRFGSSHRVRFVAINFEPVVGEILEKIDDGQMGVILKRMMVRAASKVAERYGVQALVTGEALGQVSSQTLTNLRLIDNVSDTLILRPLISYDKEHIINLARQIGTEDFARTMPEYCGVISKSPTVKAVKSKIEAEEEKFDFSILDKVVEEANNVDIREIAQQTEQEVVEVETVNGFGPNDVILDIRSIDEQEDKPLKVEGIDVVSLPFYKLSTKFGDLDQNKTWLLWCERGVMSRLQALYLREQGFNNVKVYRP,train_WT_idx002903,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002904,train,CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,MDGPAEPQIPGLWDTYEDDISEISQKLPGEYFRYKGVPFPVGLYSLESISLAENTQDVRDDDIFIITYPKSGTTWMIEIICLILKEGDPSWIRSVPIWERAPWCETIVGAFSLPDQYSPRLMSSHLPIQIFTKAFFSSKAKVIYMGRNPRDVVVSLYHYSKIAGQLKDPGTPDQFLRDFLKGEVQFGSWFDHIKGWLRMKGKDNFLFITYEELQQDLQGSVERICGFLGRPLGKEALGSVVAHSTFSAMKANTMSNYTLLPPSLLDHRRGAFLRKGVCGDWKNHFTVAQSEAFDRAYRKQMRGMPTFPWDEDPEEDGSPDPEPSPEPEPKPSLEPNTSLEREPRPNSSPSPSPGQASETPHPRPS,train_WT_idx002904,cu2+ +train_WT_idx002905,train,CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,MNSELDYYEKFEEVHGILMYKDFVKYWDNVEAFQARPDDLVIATYPKSGTTWVSEIVYMIYKEGDVEKCKEDVIFNRIPFLECRKENLMNGVKQLDEMNSPRIVKTHLPPELLPASFWEKDCKIIYLCRNAKDVAVSFYYFFLMVAGHPNPGSFPEFVEKFMQGQVPYGSWYKHVKSWWEKGKSPRVLFLFYEDLKEDIRKEVIKLIHFLERKPSEELVDRIIHHTSFQEMKNNPSTNYTTLPDEIMNQKLSPFMRKGITGDWKNHFTVALNEKFDKHYEQQMKESTLKFRTEI,train_WT_idx002905,cu2+ +train_WT_idx002906,train,CC(C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)O,MSDDFLWFEGIAFPTMGFRSETLRKVRDEFVIRDEDVIILTYPKSGTNWLAEILCLMHSKGDAKWIQSVPIWERSPWVESEIGYTALSETESPRLFSSHLPIQLFPKSFFSSKAKVIYLMRNPRDVLVSGYFFWKNMKFIKKPKSWEEYFEWFCQGTVLYGSWFDHIHGWMPMREEKNFLLLSYEELKQDTGRTIEKICQFLGKTLEPEELNLILKNSSFQSMKENKMSNYSLLSVDYVVDKAQLLRKGVSGDWKNHFTVAQAEDFDKLFQEKMADLPRELFPWE,train_WT_idx002906,cu2+ +train_WT_idx002907,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O,MEDIIKTLPQHTCSFLKHRFTLYKYKDAWNHQEFLEGRILSEQKFKAHPNDVFLASYPKSGTTWLKALAFAIITREKFDDSTSPLLTTMPHDCIPLLEKDLEKIQENQRNSLYTPISTHFHYKSLPESARTSNCKIVYIYRNMKDVIVSYYHFLRQIVKLSVEEAPFEEAFDEFCQGISSCGPYWEHIKGYWKASLEKPEIFLFLKYEDMKKDPVPSVKKLADFIGHPFTPKEEEAGVIEDIVKLCSFEKLSSLEVNKSGMHRPEEAHSIENRLYFRKGKDGDWKNYFTDEMTQKIDKLIDEKLGATGLVLK,train_WT_idx002907,cu2+ +train_WT_idx002908,train,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,MEDIIKTLPQHTCSFLKHRFTLYKYKDAWNHQEFLEGRILSEQKFKAHPNDVFLASYPKSGTTWLKALAFAIITREKFDDSTSPLLTTMPHDCIPLLEKDLEKIQENQRNSLYTPISTHFHYKSLPESARTSNCKIVYIYRNMKDVIVSYYHFLRQIVKLSVEEAPFEEAFDEFCQGISSCGPYWEHIKGYWKASLEKPEIFLFLKYEDMKKDPVPSVKKLADFIGHPFTPKEEEAGVIEDIVKLCSFEKLSSLEVNKSGMHRPEEAHSIENRLYFRKGKDGDWKNYFTDEMTQKIDKLIDEKLGATGLVLK,train_WT_idx002908,syringaldazine +train_WT_idx002910,train,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O,MEDIIKTLPQHTCSFLKHRFTLYKYKDAWNHQEFLEGRILSEQKFKAHPNDVFLASYPKSGTTWLKALAFAIITREKFDDSTSPLLTTMPHDCIPLLEKDLEKIQENQRNSLYTPISTHFHYKSLPESARTSNCKIVYIYRNMKDVIVSYYHFLRQIVKLSVEEAPFEEAFDEFCQGISSCGPYWEHIKGYWKASLEKPEIFLFLKYEDMKKDPVPSVKKLADFIGHPFTPKEEEAGVIEDIVKLCSFEKLSSLEVNKSGMHRPEEAHSIENRLYFRKGKDGDWKNYFTDEMTQKIDKLIDEKLGATGLVLK,train_WT_idx002910,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002911,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O,MNSELDYYEKFEEVHGILMYKDFVKYWDNVEAFQARPDDLVIATYPKSGTTWVSEIVYMIYKEGDVEKCKEDVIFNRIPFLECRKENLMNGVKQLDEMNSPRIVKTHLPPELLPASFWEKDCKIIYLCRNAKDVAVSFYYFFLMVAGHPNPGSFPEFVEKFMQGQVPYGSWYKHVKSWWEKGKSPRVLFLFYEDLKEDIRKEVIKLIHFLERKPSEELVDRIIHHTSFQEMKNNPSTNYTTLPDEIMNQKLSPFMRKGITGDWKNHFTVALNEKFDKHYEQQMKESTLKFRTEI,train_WT_idx002911,"2,6-dimethoxyphenol" +train_WT_idx002912,train,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O,METSMPEYYEVFGEFRGVLMDKRFTKYWEDVEMFLARPDDLVIATYPKSGTTWISEVVYMIYKEGDVEKCKEDAIFNRIPYLECRNEDLINGIKQLKEKESPRIVKTHLPPKLLPASFWEKNCKMIYLCRNAKDVAVSYYYFLLMITSYPNPKSFSEFVEKFMQGQVPYGSWYDHVKAWWEKSKNSRVLFMFYEDMKEDIRREVVKLIEFLERKPSAELVDRIIQHTSFQEMKNNPSTNYTMMPEEMMNQKVSPFMRKGIIGDWKNHFPEALRERFDEHYKQQMKDCTVKFRMEL,train_WT_idx002912,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002914,train,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MTERIRNVALRSKVCPAETASELIKHGDVVGTSGFTGAGYPKEVPKALAQRMEAAHDRGEKYQISLITGASTGPQLDGELAKANGVYFRSPFNTDATMRNRINAGETEYFDNHLGQVAGRAVQGNYGKFNIALVEATAITEDGGIVPTSSVGNSQTFLNLAEKVIIEVNEWQNPMLEGIHDIWDGNVSGVPTRDIVPIVRADQRVGGPVLRVNPDKIAAIVRTNDRDRNAPFAAPDETAKAIAGYLLDFFGHEVKQNRLPPSLLPLQSGVGNVANAVLEGLKEGPFENLVGYSEVIQDGMLAMLDSGRMRIASASSFSLSPEAAEEINNRMDFFRSKIILRQQDVSNSPGIIRRLGCIAMNGMIEADIYGNVNSTRVMGSKMMNGIGGSGDFARSSYLSIFLSPSTAKGGKISAIVPMAAHVDHIMQDAQIFVTEQGLADLRGLSPVQRAREIISKCAHPDYRPMLQDYFDRALKNSFGKHTPHLLTEALSWHQRFIDTGTMLPS,train_WT_idx002914,syringaldazine +train_WT_idx002915,train,CC(=O)[O-],MTERIRNVALRSKVCPAETASELIKHGDVVGTSGFTGAGYPKEVPKALAQRMEAAHDRGEKYQISLITGASTGPQLDGELAKANGVYFRSPFNTDATMRNRINAGETEYFDNHLGQVAGRAVQGNYGKFNIALVEATAITEDGGIVPTSSVGNSQTFLNLAEKVIIEVNEWQNPMLEGIHDIWDGNVSGVPTRDIVPIVRADQRVGGPVLRVNPDKIAAIVRTNDRDRNAPFAAPDETAKAIAGYLLDFFGHEVKQNRLPPSLLPLQSGVGNVANAVLEGLKEGPFENLVGYSEVIQDGMLAMLDSGRMRIASASSFSLSPEAAEEINNRMDFFRSKIILRQQDVSNSPGIIRRLGCIAMNGMIEADIYGNVNSTRVMGSKMMNGIGGSGDFARSSYLSIFLSPSTAKGGKISAIVPMAAHVDHIMQDAQIFVTEQGLADLRGLSPVQRAREIISKCAHPDYRPMLQDYFDRALKNSFGKHTPHLLTEALSWHQRFIDTGTMLPS,train_WT_idx002915,guaiacol +train_WT_idx002916,train,CCC(=O)[O-],MTERIRNVALRSKVCPAETASELIKHGDVVGTSGFTGAGYPKEVPKALAQRMEAAHDRGEKYQISLITGASTGPQLDGELAKANGVYFRSPFNTDATMRNRINAGETEYFDNHLGQVAGRAVQGNYGKFNIALVEATAITEDGGIVPTSSVGNSQTFLNLAEKVIIEVNEWQNPMLEGIHDIWDGNVSGVPTRDIVPIVRADQRVGGPVLRVNPDKIAAIVRTNDRDRNAPFAAPDETAKAIAGYLLDFFGHEVKQNRLPPSLLPLQSGVGNVANAVLEGLKEGPFENLVGYSEVIQDGMLAMLDSGRMRIASASSFSLSPEAAEEINNRMDFFRSKIILRQQDVSNSPGIIRRLGCIAMNGMIEADIYGNVNSTRVMGSKMMNGIGGSGDFARSSYLSIFLSPSTAKGGKISAIVPMAAHVDHIMQDAQIFVTEQGLADLRGLSPVQRAREIISKCAHPDYRPMLQDYFDRALKNSFGKHTPHLLTEALSWHQRFIDTGTMLPS,train_WT_idx002916,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002917,train,O=C([O-])C[C@H](O)C(=O)[O-],MTERIRNVALRSKVCPAETASELIKHGDVVGTSGFTGAGYPKEVPKALAQRMEAAHDRGEKYQISLITGASTGPQLDGELAKANGVYFRSPFNTDATMRNRINAGETEYFDNHLGQVAGRAVQGNYGKFNIALVEATAITEDGGIVPTSSVGNSQTFLNLAEKVIIEVNEWQNPMLEGIHDIWDGNVSGVPTRDIVPIVRADQRVGGPVLRVNPDKIAAIVRTNDRDRNAPFAAPDETAKAIAGYLLDFFGHEVKQNRLPPSLLPLQSGVGNVANAVLEGLKEGPFENLVGYSEVIQDGMLAMLDSGRMRIASASSFSLSPEAAEEINNRMDFFRSKIILRQQDVSNSPGIIRRLGCIAMNGMIEADIYGNVNSTRVMGSKMMNGIGGSGDFARSSYLSIFLSPSTAKGGKISAIVPMAAHVDHIMQDAQIFVTEQGLADLRGLSPVQRAREIISKCAHPDYRPMLQDYFDRALKNSFGKHTPHLLTEALSWHQRFIDTGTMLPS,train_WT_idx002917,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002918,train,O=C([O-])CCC(=O)CC(=O)[O-],MAELLTLREAVERFVNDGDTVALEGFTHLIPTAASHEIIRQGKKDLHLVRMTPDLVYDLLIGAGCARKLTFSWGGNPGVGSLHRLRDAVEKGWPNALEIDEHSHADLANSYVAGASGLPFAVLRAYAGSDLPKVNPNIKFINCPFTGEQLAAVPSVRPDVTVIHAQKADRKGNVLLWGILGVQKEAALAAKRCIVTVEEIVDDLNAPMNSCVLPTWALSAVCHVPGGSHPSYAHGYYERDNRFYQAWDPIARDRETFTAWIDEYIRGTKDFSEFQAKIAEGK,train_WT_idx002918,"2,6-dimethoxyphenol" +train_WT_idx002919,train,O=C([O-])CCC(=O)CC(=O)[O-],MSAYSTNEMMTVAAARRLKNGAVCFVGIGLPSKAANLARLTSSPDVVLIYESGPIGAKPTVLPLSIGDGELAETADTVVPTGEIFRYWLQGGRIDVGFLGAAQVDRFGNINTTVIGDYNKPKVRLPGAGGAPEIAGSAKEVLIILKQSHRTFVDKLAFITSVGHGEGGDHRKQLGLPGKGPVAIITDLCIMEPEAGSNEFIVTSLHPGVTREQVIENTGWAIRFAEQVKETAAPTEVELEALRALEARTAAAHGQQGGEE,train_WT_idx002919,syringaldazine +train_WT_idx002920,train,CCCCCCCCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1,MQRPVELEVDGLVLRGMEH,train_WT_idx002920,"2,6-dimethoxyphenol" +train_WT_idx002921,train,CC(=O)Oc1ccc([N+](=O)[O-])cc1,MWLRAFILATLSASAAWGHPSSPPVVDTVHGKVLGKFVSLEGFAQPVAIFLGIPFAKPPLGPLRFTPPQPAEPWSFVKNATSYPPMCTQDPKAGQLLSELFTNRKENIPLKLSEDCLYLNIYTPADLTKKNRLPVMVWIHGGGLMVGAASTYDGLALAAHENVVVVTIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALRWVQDNIASFGGNPGSVTIFGESAGGESVSVLVLSPLAKNLFHRAISESGVALTSVLVKKGDVKPLAEQIAITAGCKTTTSAVMVHCLRQKTEEELLETTLKMKFLSLDLQGDPRESQPLLGTVIDGMLLLKTPEELQAERNFHTVPYMVGINKQEFGWLIPMQLMSYPLSEGQLDQKTAMSLLWKSYPLVCIAKELIPEATEKYLGGTDDTVKKKDLFLDLIADVMFGVPSVIVARNHRDAGAPTYMYEFQYRPSFSSDMKPKTVIGDHGDELFSVFGAPFLKEGASEEEIRLSKMVMKFWANFARNGNPNGEGLPHWPEYNQKEGYLQIGANTQAAQKLKDKEVAFWTNLFAKKAVEKPPQTEHIEL,train_WT_idx002921,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002922,train,CC(C)=CC1C(C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C,MWLRAFILATLSASAAWGHPSSPPVVDTVHGKVLGKFVSLEGFAQPVAIFLGIPFAKPPLGPLRFTPPQPAEPWSFVKNATSYPPMCTQDPKAGQLLSELFTNRKENIPLKLSEDCLYLNIYTPADLTKKNRLPVMVWIHGGGLMVGAASTYDGLALAAHENVVVVTIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALRWVQDNIASFGGNPGSVTIFGESAGGESVSVLVLSPLAKNLFHRAISESGVALTSVLVKKGDVKPLAEQIAITAGCKTTTSAVMVHCLRQKTEEELLETTLKMKFLSLDLQGDPRESQPLLGTVIDGMLLLKTPEELQAERNFHTVPYMVGINKQEFGWLIPMQLMSYPLSEGQLDQKTAMSLLWKSYPLVCIAKELIPEATEKYLGGTDDTVKKKDLFLDLIADVMFGVPSVIVARNHRDAGAPTYMYEFQYRPSFSSDMKPKTVIGDHGDELFSVFGAPFLKEGASEEEIRLSKMVMKFWANFARNGNPNGEGLPHWPEYNQKEGYLQIGANTQAAQKLKDKEVAFWTNLFAKKAVEKPPQTEHIEL,train_WT_idx002922,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002923,train,CC(C)=CC1C(C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C,MWLCALALASLAACTAWGHPSAPPVVDTVHGKVLGKFVSLEGFAQPVAVFLGVPFAKPPLGSLRFAPPQPAESWSHVKNTTSYPPMCSQDAVSGHMLSELFTNRKENIPLKFSEDCLYLNIYTPADLTKRGRLPVMVWIHGGGLMVGGASTYDGLALSAHENVVVVTIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALRWVQDNIANFGGDPGSVTIFGESAGGQSVSILLLSPLTKNLFHRAISESGVALLSSLFRKNTKSLAEKIAIEAGCKTTTSAVMVHCLRQKTEEELMEVTLKMKFMALDLVGDPKENTAFLTTVIDGVLLPKAPAEILAEKKYNMLPYMVGINQQEFGWIIPMQMLGYPLSEGKLDQKTATELLWKSYPIVNVSKELTPVATEKYLGGTDDPVKKKDLFLDMLADLLFGVPSVNVARHHRDAGAPTYMYEYRYRPSFSSDMRPKTVIGDHGDEIFSVLGAPFLKEGATEEEIKLSKMVMKYWANFARNGNPNGEGLPQWPAYDYKEGYLQIGATTQAAQKLKDKEVAFWTELWAKEAARPRETEHIEL,train_WT_idx002923,syringaldazine +train_WT_idx002924,train,COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1,MWLRAFILATLSASAAWGHPSSPPVVDTVHGKVLGKFVSLEGFAQPVAIFLGIPFAKPPLGPLRFTPPQPAEPWSFVKNATSYPPMCTQDPKAGQLLSELFTNRKENIPLKLSEDCLYLNIYTPADLTKKNRLPVMVWIHGGGLMVGAASTYDGLALAAHENVVVVTIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALRWVQDNIASFGGNPGSVTIFGESAGGESVSVLVLSPLAKNLFHRAISESGVALTSVLVKKGDVKPLAEQIAITAGCKTTTSAVMVHCLRQKTEEELLETTLKMKFLSLDLQGDPRESQPLLGTVIDGMLLLKTPEELQAERNFHTVPYMVGINKQEFGWLIPMQLMSYPLSEGQLDQKTAMSLLWKSYPLVCIAKELIPEATEKYLGGTDDTVKKKDLFLDLIADVMFGVPSVIVARNHRDAGAPTYMYEFQYRPSFSSDMKPKTVIGDHGDELFSVFGAPFLKEGASEEEIRLSKMVMKFWANFARNGNPNGEGLPHWPEYNQKEGYLQIGANTQAAQKLKDKEVAFWTNLFAKKAVEKPPQTEHIEL,train_WT_idx002924,l-dopa +train_WT_idx002925,train,COC(=O)[C@@H](c1ccccc1)[C@@H]1CCCCN1,MWLRAFILATLSASAAWGHPSSPPVVDTVHGKVLGKFVSLEGFAQPVAIFLGIPFAKPPLGPLRFTPPQPAEPWSFVKNATSYPPMCTQDPKAGQLLSELFTNRKENIPLKLSEDCLYLNIYTPADLTKKNRLPVMVWIHGGGLMVGAASTYDGLALAAHENVVVVTIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALRWVQDNIASFGGNPGSVTIFGESAGGESVSVLVLSPLAKNLFHRAISESGVALTSVLVKKGDVKPLAEQIAITAGCKTTTSAVMVHCLRQKTEEELLETTLKMKFLSLDLQGDPRESQPLLGTVIDGMLLLKTPEELQAERNFHTVPYMVGINKQEFGWLIPMQLMSYPLSEGQLDQKTAMSLLWKSYPLVCIAKELIPEATEKYLGGTDDTVKKKDLFLDLIADVMFGVPSVIVARNHRDAGAPTYMYEFQYRPSFSSDMKPKTVIGDHGDELFSVFGAPFLKEGASEEEIRLSKMVMKFWANFARNGNPNGEGLPHWPEYNQKEGYLQIGANTQAAQKLKDKEVAFWTNLFAKKAVEKPPQTEHIEL,train_WT_idx002925,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002926,train,CC(=O)Oc1ccc([N+](=O)[O-])cc1,MNNIWWQTKGQGNVHLVLLHGWGLNAEVWRCIDEELSSHFTLHLVDLPGFGRSRGFGALSLADMAEAVLQQAPDKAIWLGWSLGGLVASQIALTHPERVQALVTVASSPCFSARDEWPGIKPDVLAGFQQQLSDDFQRTVERFLALQTMGTETARQDARALKKTVLALPMPEVDVLNGGLEILKTVDLRQPLQNVSMPFLRLYGYLDGLVPRKVVPMLDKLWPHSESYIFAKAAHAPFISHPAEFCHLLVALKQRV,train_WT_idx002926,"2,6-dimethoxyphenol" +train_WT_idx002927,train,CCC(=O)Oc1ccc([N+](=O)[O-])cc1,MNNIWWQTKGQGNVHLVLLHGWGLNAEVWRCIDEELSSHFTLHLVDLPGFGRSRGFGALSLADMAEAVLQQAPDKAIWLGWSLGGLVASQIALTHPERVQALVTVASSPCFSARDEWPGIKPDVLAGFQQQLSDDFQRTVERFLALQTMGTETARQDARALKKTVLALPMPEVDVLNGGLEILKTVDLRQPLQNVSMPFLRLYGYLDGLVPRKVVPMLDKLWPHSESYIFAKAAHAPFISHPAEFCHLLVALKQRV,train_WT_idx002927,cu2+ +train_WT_idx002928,train,CCCC(=O)Oc1ccc([N+](=O)[O-])cc1,MNNIWWQTKGQGNVHLVLLHGWGLNAEVWRCIDEELSSHFTLHLVDLPGFGRSRGFGALSLADMAEAVLQQAPDKAIWLGWSLGGLVASQIALTHPERVQALVTVASSPCFSARDEWPGIKPDVLAGFQQQLSDDFQRTVERFLALQTMGTETARQDARALKKTVLALPMPEVDVLNGGLEILKTVDLRQPLQNVSMPFLRLYGYLDGLVPRKVVPMLDKLWPHSESYIFAKAAHAPFISHPAEFCHLLVALKQRV,train_WT_idx002928,cu2+ +train_WT_idx002931,train,N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1,MWLLPLVLTSLASSATWAGQPASPPVVDTAQGRVLGKYVSLEGLAQPVAVFLGVPFAKPPLGSLRFAPPQPAEPWSFVKNTTSYPPMCCQDPVVEQMTSDLFTNGKERLTLEFSEDCLYLNIYTPADLTKRGRLPVMVWIHGGGLVLGGAPMYDGVVLAAHENVVVVAIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALHWVQENIANFGGDPGSVTIFGESAGGESVSVLVLSPLAKNLFHRAISESGVALTVALVRKDMKAAAKQIAVLAGCKTTTSAVFVHCLRQKSEDELLDLTLKMKFLTLDFHGDQRESHPFLPTVVDGVLLPKMPEEILAEKDFNTVPYIVGINKQEFGWLLPTMMGFPLSEGKLDQKTATSLLWKSYPIANIPEELTPVATDKYLGGTDDPVKKKDLFLDLMGDVVFGVPSVTVARQHRDAGAPTYMYEFQYRPSFSSDKKPKTVIGDHGDEIFSVFGFPLLKGDAPEEEVSLSKTVMKFWANFARSGNPNGEGLPHWPMYDQEEGYLQIGVNTQAAKRLKGEEVAFWNDLLSKEAAKKPPKIKHAEL,train_WT_idx002931,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002932,train,CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC,MWLRAFILATLSASAAWGHPSSPPVVDTVHGKVLGKFVSLEGFAQPVAIFLGIPFAKPPLGPLRFTPPQPAEPWSFVKNATSYPPMCTQDPKAGQLLSELFTNRKENIPLKLSEDCLYLNIYTPADLTKKNRLPVMVWIHGGGLMVGAASTYDGLALAAHENVVVVTIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALRWVQDNIASFGGNPGSVTIFGESAGGESVSVLVLSPLAKNLFHRAISESGVALTSVLVKKGDVKPLAEQIAITAGCKTTTSAVMVHCLRQKTEEELLETTLKMKFLSLDLQGDPRESQPLLGTVIDGMLLLKTPEELQAERNFHTVPYMVGINKQEFGWLIPMQLMSYPLSEGQLDQKTAMSLLWKSYPLVCIAKELIPEATEKYLGGTDDTVKKKDLFLDLIADVMFGVPSVIVARNHRDAGAPTYMYEFQYRPSFSSDMKPKTVIGDHGDELFSVFGAPFLKEGASEEEIRLSKMVMKFWANFARNGNPNGEGLPHWPEYNQKEGYLQIGANTQAAQKLKDKEVAFWTNLFAKKAVEKPPQTEHIEL,train_WT_idx002932,"2,6-dimethoxyphenol" +train_WT_idx002934,train,CCCCCCC(=O)Oc1ccc2c(C)cc(=O)oc2c1,MSNDHLETTGSSDPNTNLLKYLPIVLNPDRTITRPIQIPSTAASPDPTSSSPVLTKDLALNPLHNTFVRLFLPRHALYNSAKLPLVVYFHGGGFILFSAASTIFHDFCCEMAVHAGVVIASVDYRLAPEHRLPAAYDDAMEALQWIKDSRDEWLTNFADFSNCFIMGESAGGNIAYHAGLRAAAVADELLPLKIKGLVLDEPGFGGSKRTGSELRLANDSRLPTFVLDLIWELSLPMGADRDHEYCNPTAESEPLYSFDKIRSLGWRVMVVGCHGDPMIDRQMELAERLEKKGVDVVAQFDVGGYHAVKLEDPEKAKQFFVILKKFVVDSCTTKL,train_WT_idx002934,cu2+ +train_WT_idx002935,train,CCCCCCCCCCCC(=O)Oc1ccc2c(C)cc(=O)oc2c1,MSNDHLETTGSSDPNTNLLKYLPIVLNPDRTITRPIQIPSTAASPDPTSSSPVLTKDLALNPLHNTFVRLFLPRHALYNSAKLPLVVYFHGGGFILFSAASTIFHDFCCEMAVHAGVVIASVDYRLAPEHRLPAAYDDAMEALQWIKDSRDEWLTNFADFSNCFIMGESAGGNIAYHAGLRAAAVADELLPLKIKGLVLDEPGFGGSKRTGSELRLANDSRLPTFVLDLIWELSLPMGADRDHEYCNPTAESEPLYSFDKIRSLGWRVMVVGCHGDPMIDRQMELAERLEKKGVDVVAQFDVGGYHAVKLEDPEKAKQFFVILKKFVVDSCTTKL,train_WT_idx002935,"2,6-dimethoxyphenol" +train_WT_idx002937,train,CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC,MWLRAFILATLSASAAW,train_WT_idx002937,catechol +train_WT_idx002938,train,CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC,PLTPCPVQTPRLGKALIHCWTDPGQPLGEQQRVRRQRTETSEPTMRLHRLRARLSAVACGLLLLLVRGQGQDSASPIRTTHTGQVLGSLVHVKGANAGVQTFLGIPFAKPPLGPLRFAPPEPPESWSGVRDGTTHPAMCLQDLTAVESEFLSQFNMTFPSDSMSEDCLYLSIYTPAHSHEGSNLPVMVWIHGGALVFGMASLYDGSMLAALENVVVVIIQYRLGVLGFFSTGDKHATGNWGYLDQVAALRWVQQNIAHFGGNPDRVTIFGESAGGTSVSSLVVSPISQGLFHGAIMESGVALLPGLIASSADVISTVVANLSACDQVDSEALVGCLRGKSKEEILAINKPFKMIPGVVDGVFLPRHPQELLASADFQPVPSIVGVNNNEFGWLIPKVMRIYDTQKEMDREASQAALQKMLTLLMLPPTFGDLLREEYIGDNGDPQTLQAQFQEMMADSMFVIPALQVAHFQCSRAPVYFYEFQHQPSWLKNIRPPHMKADHVKFTEEEEQLSRKMMKYWANFARNGNPNGEGLPHWPLFDQEEQYLQLNLQPAVGRALKAHRLQFWKKALPQKIQELEEPEERHTEL,train_WT_idx002938,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002939,train,CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC,MERAVRVESGVLVGVVCLLLACPATATGPEVAQPEVDTTLGRVRGRQVGVKGTDRLVNVFLGIPFAQPPLGPDRFSAPHPAQPWEGVRDASTAPPMCLQDVESMNSSRFVLNGKQQIFSVSEDCLVLNVYSPAEVPAGSGRPVMVWVHGGALITGAATSYDGSALAAYGDVVVVTVQYRLGVLGFFSTGDEHAPGNQGFLDVVAALRWVQENIAPFGGDLNCVTVFGGSAGGSIISGLVLSPVAAGLFHRAITQSGVITTPGIIDSHPWPLAQKIANTLACSSSSPAEMVQCLQQKEGEELVLSKKLKNTIYPLTVDGTVFPKSPKELLKEKPFHSVPFLMGVNNHEFSWLIPRGWGLLDTMEQMSREDMLAISTPVLTSLDVPPEMMPTVIDEYLGSNSDAQAKCQAFQEFMGDVFINVPTVSFSRYLRDSGSPVFFYEFQHRPSSFAKIKPAWVKADHGAEGAFVFGGPFLMDESSRLAFPEATEEEKQLSLTMMAQWTHFARTGDPNSKALPPWPQFNQAEQYLEINPVPRAGQKFREAWMQFWSETLPSKIQQWHQKQKNRKAQEDL,train_WT_idx002939,"2,6-dimethoxyphenol" +train_WT_idx002940,train,CCc1ccc(OC(O)=NN2CCCCC2)c2cc3c(nc12)-c1cc2c(c(=O)n1C3)COC(=O)[C@]2(O)CC,MERAVRVESGVLVGVVCLLLACPATATGPEVAQPEVDTTLGRVRGRQVGVKGTDRLVNVFLGIPFAQPPLGPDRFSAPHPAQPWEGVRDASTAPPMCLQDVESMNSSRFVLNGKQQIFSVSEDCLVLNVYSPAEVPAGSGRPVMVWVHGGALITGAATSYDGSALAAYGDVVVVTVQYRLGVLGFFSTGDEHAPGNQGFLDVVAALRWVQENIAPFGGDLNCVTVFGGSAGGSIISGLVLSPVAAGLFHRAITQSGVITTPGIIDSHPWPLAQKIANTLACSSSSPAEMVQCLQQKEGEELVLSKKLKNTIYPLTVDGTVFPKSPKELLKEKPFHSVPFLMGVNNHEFSWLIPRGWGLLDTMEQMSREDMLAISTPVLTSLDVPPEMMPTVIDEYLGSNSDAQAKCQAFQEFMGDVFINVPTVSFSRYLRDSGSPVFFYEFQHRPSSFAKIKPAWVKADHGAEGAFVFGGPFLMDESSRLAFPEATEEEKQLSLTMMAQWTHFARTGDPNSKALPPWPQFNQAEQYLEINPVPRAGQKFREAWMQFWSETLPSKIQQWHQKQKNRKAQEDL,train_WT_idx002940,guaiacol +train_WT_idx002941,train,CCC(=O)OCC(COC(=O)CC)OC(=O)CC,MWLLPLVLTSLASSATWAGQPASPPVVDTAQGRVLGKYVSLEGLAQPVAVFLGVPFAKPPLGSLRFAPPQPAEPWSFVKNTTSYPPMCCQDPVVEQMTSDLFTNGKERLTLEFSEDCLYLNIYTPADLTKRGRLPVMVWIHGGGLVLGGAPMYDGVVLAAHENVVVVAIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALHWVQENIANFGGDPGSVTIFGESAGGESVSVLVLSPLAKNLFHRAISESGVALTVALVRKDMKAAAKQIAVLAGCKTTTSAVFVHCLRQKSEDELLDLTLKMKFLTLDFHGDQRESHPFLPTVVDGVLLPKMPEEILAEKDFNTVPYIVGINKQEFGWLLPTMMGFPLSEGKLDQKTATSLLWKSYPIANIPEELTPVATDKYLGGTDDPVKKKDLFLDLMGDVVFGVPSVTVARQHRDAGAPTYMYEFQYRPSFSSDKKPKTVIGDHGDEIFSVFGFPLLKGDAPEEEVSLSKTVMKFWANFARSGNPNGEGLPHWPMYDQEEGYLQIGVNTQAAKRLKGEEVAFWNDLLSKEAAKKPPKIKHAEL,train_WT_idx002941,i- +train_WT_idx002942,train,CCC(=O)OCC(COC(=O)CC)OC(=O)CC,MLHLVCLALLCHVARGLPTQASHNAQPVINLGYARYQGVRLEAGVDEFLGMRYASPPIGDLRFRAPQDPPANQTLQSATEYGPICIGLDEEESPGDISEDCLFINVFKPSTATSQSKLPVWLFIQGGGYAENSNANYNGTQVIQASDDVIVFVTFNYRVGALGFLASEKVRQNGDLNAGLLDQRKALRWVKQYIEQFGGDPDHIVIHGVSAGAGSVAYHLSAYGGKDEGLFIGAIVESSFWPTQRTVSEMEFQFERFVNDTGCSSARDSLECLREQDIATIQKGNTGSPFPGGSSSPLPDWYFLPVTDGSLVPDELYNAFDAGNFIKVPVLVGDDTDEGSNFAYNASSSADVSRFFKNNYPNLTSQQLNEINQVYPRGKLLPRHAAYFGASSAAYGDATFTCPGNHVASSAARYLPNSVWNYRVNIIDESNIAGGIGVPHTFELPAIFGAGSTGTLSSDSSYLTYNAAIIPVTMHYFISFVQTLNPNTYRYATAPEWNTWGNGQRLRLQTNDTAMEAVPESSLQDCAFWKSLTVPMEV,train_WT_idx002942,i- +train_WT_idx002943,train,CCC(=O)OCC(COC(=O)CC)OC(=O)CC,MVLKQRANYLGFLIVFFTAFLVEAVPIKRQSNSTVDSLPPLIPSRTSAPSSSPSTTDPEAPAMSRNGPLPSDVETKYGMALNATSYPDSVVQAMSIDGGIRAATSQEINELTYYTTLSANSYCRTVIPGATWDCIHCDATEDLKIIKTWSTLIYDTNAMVARGDSEKTIYIVFRGSSSIRNWIADLTFVPVSYPPVSGTKVHKGFLDSYGEVQNELVATVLDQFKQYPSYKVAVTGHSLGGATALLCALDLYQREEGLSSSNLFLYTQGQPRVGDPAFANYVVSTGIPYRRTVNERDIVPHLPPAAFGFLHAGEEYWITDNSPETVQVCTSDLETSDCSNSIVPFTSVLDHLSYFGINTGLCT,train_WT_idx002943,guaiacol +train_WT_idx002944,train,CCC(=O)OCC(COC(=O)CC)OC(=O)CC,MRSSLVLFFVSAWTALASPIRREVSQDLFNQFNLFAQYSAAAYCGKNNDAPAGTNITCTGNACPEVEKADATFLYSFEDSGVGDVTGFLALDNTNKLIVLSFRGSRSIENWIGNLNFDLKEINDICSGCRGHDGFTSSWRSVADTLRQKVEDAVREHPDYRVVFTGHSLGGALATVAGADLRGNGYDIDVFSYGAPRVGNRAFAEFLTVQTGGTLYRITHTNDIVPRLPPREFGYSHSSPEYWIKSGTLVPVTRNDIVKIEGIDATGGNNQPNIPDIPAHLWYFGLIGTCL,train_WT_idx002944,"1,2,3-trihydroxybenzene" +train_WT_idx002945,train,CCC(=O)OCC(COC(=O)CC)OC(=O)CC,AEVCYSHLGCFSDEKPWAGTSQRPIKSLPSDPKKINTRFLLYTNENQNSYQLITATDIATIKASNFNLNRKTRFIIHGFTDSGENSWLSDMCKNMFQVEKVNCICVDWKGGSKAQYSQASQNIRVVGAEVAYLVQVLSTSLNYAPENVHIIGHSLGAHTAGEAGKRLNGLVGRITGLDPAEPYFQDTPEEVRLDPSDAKFVDVIHTDISPILPSLGFGMSQKVGHMDFFPNGGKDMPGCKTGISCNHHRSIEYYHSSILNPEGFLGYPCASYDEFQESGCFPCPAKGCPKMGHFADQYPGKTNAVEQTFFLNTGASDNFTRWRYKVTVTLSGEKDPSGNINVALLGKNGNSAQYQVFKGTLKPDASYTNSIDVELNVGTIQKVTFLWKRSGISVSKPKMGASRITVQSGKDGTKYNFCSSDIVQENVEQTLSPC,train_WT_idx002945,cu2+ +train_WT_idx002946,train,C=COC(=O)CC,MWLLPLVLTSLASSATWAGQPASPPVVDTAQGRVLGKYVSLEGLAQPVAVFLGVPFAKPPLGSLRFAPPQPAEPWSFVKNTTSYPPMCCQDPVVEQMTSDLFTNGKERLTLEFSEDCLYLNIYTPADLTKRGRLPVMVWIHGGGLVLGGAPMYDGVVLAAHENVVVVAIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALHWVQENIANFGGDPGSVTIFGESAGGESVSVLVLSPLAKNLFHRAISESGVALTVALVRKDMKAAAKQIAVLAGCKTTTSAVFVHCLRQKSEDELLDLTLKMKFLTLDFHGDQRESHPFLPTVVDGVLLPKMPEEILAEKDFNTVPYIVGINKQEFGWLLPTMMGFPLSEGKLDQKTATSLLWKSYPIANIPEELTPVATDKYLGGTDDPVKKKDLFLDLMGDVVFGVPSVTVARQHRDAGAPTYMYEFQYRPSFSSDKKPKTVIGDHGDEIFSVFGFPLLKGDAPEEEVSLSKTVMKFWANFARSGNPNGEGLPHWPMYDQEEGYLQIGVNTQAAKRLKGEEVAFWNDLLSKEAAKKPPKIKHAEL,train_WT_idx002946,"2,6-dimethoxyphenol" +train_WT_idx002947,train,C=COC(=O)CC,MPLDPVIQQVLDQLNRMPAPDYKHLSAQQFRSQQSLFPPVKKEPVAEVREFDMDLPGRTLKVRMYRPEGVEPPYPALVYYHGGGWVVGDLETHDPVCRVLAKDGRAVVFSVDYRLAPEHKFPAAVEDAYDALQWIAERAADFHLDPARIAVGGDSAGGNLAAVTSILAKERGGPALAFQLLIYPSTGYDPAHPPASIEENAEGYLLTGGMMLWFRDQYLNSLEELTHPWFSPVLYPDLSGLPPAYIATAQYDPLRDVGKLYAEALNKAGVKVEIENFEDLIHGFAQFYSLSPGATKALVRIAEKLRDALA,train_WT_idx002947,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002948,train,C=COC(=O)CC,MLDMPIDPVYYQLAEYFDSLPKFDQFSSAREYREAINRIYEERNRQLSQHERVERVEDRTIKGRNGDIRVRVYQQKPDSPVLVYYHGGGFVICSIESHDALCRRIARLSNSTVVSVDYRLAPEHKFPAAVYDCYDATKWVAENAEELRIDPSKIFVGGDSAGGNLAAAVSIMARDSGEDFIKHQILIYPVVNFVAPTPSLLEFGEGLWILDQKIMSWFSEQYFSREEDKFNPLASVIFADLENLPPALIITAEYDPLRDEGEVFGQMLRRAGVEASIVRYRGVLHGFINYYPVLKAARDAINQIAALLVFD,train_WT_idx002948,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002949,train,C=COC(=O)CC,MVLKQRANYLGFLIVFFTAFLVEAVPIKRQSNSTVDSLPPLIPSRTSAPSSSPSTTDPEAPAMSRNGPLPSDVETKYGMALNATSYPDSVVQAMSIDGGIRAATSQEINELTYYTTLSANSYCRTVIPGATWDCIHCDATEDLKIIKTWSTLIYDTNAMVARGDSEKTIYIVFRGSSSIRNWIADLTFVPVSYPPVSGTKVHKGFLDSYGEVQNELVATVLDQFKQYPSYKVAVTGHSLGGATALLCALDLYQREEGLSSSNLFLYTQGQPRVGDPAFANYVVSTGIPYRRTVNERDIVPHLPPAAFGFLHAGEEYWITDNSPETVQVCTSDLETSDCSNSIVPFTSVLDHLSYFGINTGLCT,train_WT_idx002949,"2,6-dimethoxyphenol" +train_WT_idx002950,train,C=COC(=O)CCC,MWLLPLVLTSLASSATWAGQPASPPVVDTAQGRVLGKYVSLEGLAQPVAVFLGVPFAKPPLGSLRFAPPQPAEPWSFVKNTTSYPPMCCQDPVVEQMTSDLFTNGKERLTLEFSEDCLYLNIYTPADLTKRGRLPVMVWIHGGGLVLGGAPMYDGVVLAAHENVVVVAIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALHWVQENIANFGGDPGSVTIFGESAGGESVSVLVLSPLAKNLFHRAISESGVALTVALVRKDMKAAAKQIAVLAGCKTTTSAVFVHCLRQKSEDELLDLTLKMKFLTLDFHGDQRESHPFLPTVVDGVLLPKMPEEILAEKDFNTVPYIVGINKQEFGWLLPTMMGFPLSEGKLDQKTATSLLWKSYPIANIPEELTPVATDKYLGGTDDPVKKKDLFLDLMGDVVFGVPSVTVARQHRDAGAPTYMYEFQYRPSFSSDKKPKTVIGDHGDEIFSVFGFPLLKGDAPEEEVSLSKTVMKFWANFARSGNPNGEGLPHWPMYDQEEGYLQIGVNTQAAKRLKGEEVAFWNDLLSKEAAKKPPKIKHAEL,train_WT_idx002950,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002951,train,C=COC(=O)CCC,MLHLVCLALLCHVARGLPTQASHNAQPVINLGYARYQGVRLEAGVDEFLGMRYASPPIGDLRFRAPQDPPANQTLQSATEYGPICIGLDEEESPGDISEDCLFINVFKPSTATSQSKLPVWLFIQGGGYAENSNANYNGTQVIQASDDVIVFVTFNYRVGALGFLASEKVRQNGDLNAGLLDQRKALRWVKQYIEQFGGDPDHIVIHGVSAGAGSVAYHLSAYGGKDEGLFIGAIVESSFWPTQRTVSEMEFQFERFVNDTGCSSARDSLECLREQDIATIQKGNTGSPFPGGSSSPLPDWYFLPVTDGSLVPDELYNAFDAGNFIKVPVLVGDDTDEGSNFAYNASSSADVSRFFKNNYPNLTSQQLNEINQVYPRGKLLPRHAAYFGASSAAYGDATFTCPGNHVASSAARYLPNSVWNYRVNIIDESNIAGGIGVPHTFELPAIFGAGSTGTLSSDSSYLTYNAAIIPVTMHYFISFVQTLNPNTYRYATAPEWNTWGNGQRLRLQTNDTAMEAVPESSLQDCAFWKSLTVPMEV,train_WT_idx002951,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002952,train,C=COC(=O)CCCCCCCCCCC,MLPLWTLSLLLGAVAGKEVCYERLGCFSDDSPWSGITERPLHILPWSPKDVNTRFLLYTNENPNNFQEVAADSSSISGSNFKTNRKTRFIIHGFIDKGEENWLANVCKNLFKVESVNCICVDWKGGSRTGYTQASQNIRIVGAEVAYFVEFLQSAFGYSPSNVHVIGHSLGAHAAGEAGRRTNGTIGRITGLDPAEPCFQGTPELVRLDPSDAKFVDVIHTDGAPIVPNLGFGMSQVVGHLDFFPNGGVEMPGCKKNILSQIVDIDGIWEGTRDFAACNHLRSYKYYTDSIVNPDGFAGFPCASYNVFTANKCFPCPSGGCPQMGHYADRYPGKTNDVGQKFYLDTGDASNFARWRYKVSVTLSGKKVTGHILVSLFGNKGNSKQYEIFKGTLKPDSTHSNEFDSDVDVGDLQMVKFIWYNNVINPTLPRVGASKIIVETNVGKQFNFCSPETVREEVLLTLTPC,train_WT_idx002952,syringaldazine +train_WT_idx002953,train,C=COC(=O)CCCCCCCCCCC,MRSSLVLFFVSAWTALASPIRREVSQDLFNQFNLFAQYSAAAYCGKNNDAPAGTNITCTGNACPEVEKADATFLYSFEDSGVGDVTGFLALDNTNKLIVLSFRGSRSIENWIGNLNFDLKEINDICSGCRGHDGFTSSWRSVADTLRQKVEDAVREHPDYRVVFTGHSLGGALATVAGADLRGNGYDIDVFSYGAPRVGNRAFAEFLTVQTGGTLYRITHTNDIVPRLPPREFGYSHSSPEYWIKSGTLVPVTRNDIVKIEGIDATGGNNQPNIPDIPAHLWYFGLIGTCL,train_WT_idx002953,syringaldazine +train_WT_idx002954,train,C=COC(=O)CCCCCCCCCCC,MAKKDEHLRKPEWLKIKLNTNENYTGLKKLMRENNLHTVCEEAKCPNIHECWAVRRTATFMILGSVCTRACRFCAVKTGLPTELDLQEPERVADSVALMNLKHAVITAVARDDQKDGGAGIFAETVRAIRRKSPFTTIEVLPSDMGGNYDNLKTLMDTRPDILNHNIETVRRLTPRVRARATYDRSLEFLRRAKEMQPDIPTKSSIMIGLGETKEEIIEVMDDLLANNVDIMAIGQYLQPTKKHLKVQKYYHPDEFAELKEIAMQKGFSHCEAGPLVRSSYHADEQVNEASKKRQAQA,train_WT_idx002954,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002955,train,CCCC(=O)Oc1ccc([N+](=O)[O-])cc1,MRSSLVLFFVSAWTALASPIRREVSQDLFNQFNLFAQYSAAAYCGKNNDAPAGTNITCTGNACPEVEKADATFLYSFEDSGVGDVTGFLALDNTNKLIVLSFRGSRSIENWIGNLNFDLKEINDICSGCRGHDGFTSSWRSVADTLRQKVEDAVREHPDYRVVFTGHSLGGALATVAGADLRGNGYDIDVFSYGAPRVGNRAFAEFLTVQTGGTLYRITHTNDIVPRLPPREFGYSHSSPEYWIKSGTLVPVTRNDIVKIEGIDATGGNNQPNIPDIPAHLWYFGLIGTCL,train_WT_idx002955,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002957,train,CC(=O)Oc1ccc([N+](=O)[O-])cc1,MSEEVSKNLSETLFVKHKQAKETSALTQYMPTSQSLLDEIKEKNGFSWYRNLRRLQWVWQGVDPIEQEQVLARIASSKHSRTDEQWLDTVMGYHSGNWAYEWTRLGMEHQKRAGEMTNEAASEALFSASLCYSIAGYPHLKSDNLAIQAQVLANSAYLEAAKKSKYIIKQLEIPFEKGKITAHLHLTNTDKPHPVVIVSAGLDSLQTDMWRLFRDHLAKHDIAMLTVDMPSVGYSSKYPLTEDYSRLHQAVLNELFSIPYVDHHRVGLIGFRFGGNAMVRLSFLEQEKIKACVILGAPIHDIFASPQKLQQMPKMYLDVLASRLGKSVVDIYSLSGQMAAWSLKVQGFLSSRKTKVPILAMSLEGDPVSPYSDNQMVAFFSTYGKAKKISSKTITQGYEQSLDLAIKWLEDELLR,train_WT_idx002957,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002958,train,CCCC(=O)Oc1ccc([N+](=O)[O-])cc1,MIRMALKPLVAACLLASLSTAPQAAPSPYSTLVVFGDSLSDAGQFPDPAGPAGSTSRFTNRVGPTYQNGSGEIFGPTAPMLLGNQLGIAPGDLAASTSPVNAQQGIADGNNWAVGGYRTDQIYDSITAANGSLIERDNTLLRSRDGYLVDRARQGLGADPNALYYITGGGNDFLQGRILNDVQAQQAAGRLVDSVQALQQAGARYIVVWLLPDLGLTPATFGGPLQPFASQLSGTFNAELTAQLSQAGANVIPLNIPLLLKEGMANPASFGLAADQNLIGTCFSGNGCTMNPTYGINGSTPDPSKLLFNDSVHPTITGQRLIADYTYSLLSAPWELTLLPEMAHGTLRAYQDELRSQWQADWENWQNVGQWRGFVGGGGQRLDFDSQDSAASGDGNGYNLTLGGSYRIDEAWRAGVAAGFYRQKLEAGAKDSDYRMNSYMASAFVQYQENRWWADAALTGGYLDYDDLKRKFALGGGERSEKGDTNGHLWAFSARLGYDIAQQADSPWHLSPFVSADYARVEVDGYSEKGASATALDYDDQKRSSKRLGAGLQGKYAFGSDTQLFAEYAHEREYEDDTQDLTMSLNSLPGNRFTLEGYTPQDHLNRVSLGFSQKLAPELSLRGGYNWRKGEDDTQQSVSLALSLDF,train_WT_idx002958,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002959,train,CCCC(=O)Oc1ccc([N+](=O)[O-])cc1,MRKAPLLRFTLASLALACSQALAGPSPYSTLIVFGDSLADAGQFPDLVGGTPGARFTNRDADGNFAPVSPMILGGRLGVAPGDLNPSTSVGIQPDGNNWAVGGYTTQQILDSITTTSETVIPPGNPNAGLVLRERPGYLANGLRADPNALYYLTGGGNDFLQGLVNSPADAVAAGARLAASAQALQQGGARYIMVWLLPDLGQTPNFSGTPQQNPLSLLSAAFNQSLISQLGQIDAQIIPLNIPLLLSEALASPSQFGLASDQNLVGTCYSGDSCVENPVYGINGTTPDPTKLLFNDSVHPTIAGQQLIADYAYSILAAPWELTLLPEMAHASLRAHQDELRNQWQTPWQAVGQWQAFVASGAQDLDFDGQHSAASGDGRGYNLTVGGSYRLNDAWRLGLAGGANRQKLEAGEQDSDYKLNSYMASAFAQYRQDRWWADAALTAGHLDYSDLKRTFALGVNDRSEKGDTDGEAWAMSGRLGYNLAADTSNWQLAPFISADYARVKVDGYDEKSGRSTALGFDDQERTSRRLGVGLLGSVQVLPSTRLFAEVAQEHEFEDDEQDVTMHLTSLPANDFTLTGYTPHSDLTRASLGVSHELVAGVHLRGNYNWRKSDELTQQGISVGVSVDF,train_WT_idx002959,guaiacol +train_WT_idx002960,train,O=C(OCc1ccccc1)C1OC(O)[C@@H](O)C(O)[C@@H]1O,MKSTVASALLVLAGTAVQAQSGPWQQCGGIGWQGPFTCVSGHTCQVLNDWYHQCVPGGGPSPPPTSPPPTTPPPTSPPPTSPPPTSPPPTSPPPTSPPPTSPPPTSPPPTSPPPTSPPPTSPPPSSGSCPSTPGGLGSGNQRLPDPFTFHNGNTVTSAADFQCRQREVSSLIQQYELGQFPAPPQSVTSSYSGNTLSITVSDQGRSISFSVSISGGSGSKSPAIIAYGAPSIPVPNGVATIRFNNDDIAAQQSGSSRGQGKFYNLYGSGHSAGAMTAWAWGVARIIDALEKTPAAGIDPTRVGVTGCSRNGKGAMVAGALEPRIALTIPQESGSGGSACWRISNWQGQQGQNVQTPAQIITENVWLGPVFNNHANNVNALPFDHHQLAGLIAPRALYVIENSDMEWLGWTATYGCMAAARTQWEALGALDNFGFSQVGGNQHCSFNSGKQSAELNAFINKFLLQSGGGTTSILRTERNHGSFNLAEWTPWNVPNLR,train_WT_idx002960,cu2+ +train_WT_idx002963,train,CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1,MESQVRGGTRWKRFAVVMVPSVAATAAIGVALAQGALAASFSVSGQSFKVTAQELNGTGFSQYGAIDQGYTLSGEKTAHPVAVSVFDTARIQKMCQSVVTPNIPLLGSVSLTLTAGDSADPEKQVNAKNLYIDVEDLGADAEFTNIDIGVAGKDISQGPGMKAGEVQKKQANPYGFAQQAEKAKLTDVKQTAWATTAGTFKLPGLKMKLQTGTHECY,train_WT_idx002963,"2,6-dimethoxyphenol" +train_WT_idx002964,train,CCCCCCCCCCCCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1,MESQVRGGTRWKRFAVVMVPSVAATAAIGVALAQGALAASFSVSGQSFKVTAQELNGTGFSQYGAIDQGYTLSGEKTAHPVAVSVFDTARIQKMCQSVVTPNIPLLGSVSLTLTAGDSADPEKQVNAKNLYIDVEDLGADAEFTNIDIGVAGKDISQGPGMKAGEVQKKQANPYGFAQQAEKAKLTDVKQTAWATTAGTFKLPGLKMKLQTGTHECY,train_WT_idx002964,syringaldazine +train_WT_idx002965,train,CCCCCCCCCCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1,MESQVRGGTRWKRFAVVMVPSVAATAAIGVALAQGALAASFSVSGQSFKVTAQELNGTGFSQYGAIDQGYTLSGEKTAHPVAVSVFDTARIQKMCQSVVTPNIPLLGSVSLTLTAGDSADPEKQVNAKNLYIDVEDLGADAEFTNIDIGVAGKDISQGPGMKAGEVQKKQANPYGFAQQAEKAKLTDVKQTAWATTAGTFKLPGLKMKLQTGTHECY,train_WT_idx002965,cu2+ 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+train_WT_idx002972,train,CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC,MVSFISISQGVSLCLLVSSMMLGSSAVPVSGKSGSSNTAVSASDNAALPPLISSRCAPPSNKGSKSDLQAEPYNMQKNTEWYESHGGNLTSIGKRDDNLVGGMTLDLPSDAPPISLSSSTNSASDGGKVVAATTAQIQEFTKYAGIAATAYCRSVVPGNKWDCVQCQKWVPDGKIITTFTSLLSDTNGYVLRSDKQKTIYLVFRGTNSFRSAITDIVFNFSDYKPVKGAKVHAGFLSSYEQVVNDYFPVVQEQLTAHPTYKVIVTGHSLGGAQALLAGMDLYQREPRLSPKNLSIFTVGGPRVGNPTFAYYVESTGIPFQRTVHKRDIVPHVPPQSFGFLHPGVESWIKSGTSNVQICTSEIETKDCSNSIVPFTSILDHLSYFDINEGSCL,train_WT_idx002972,cu2+ +train_WT_idx002974,train,CC(=O)Oc1ccc([N+](=O)[O-])cc1,MAKEILVAYGVDIDAVAGWLGSYGGEDSPDDISRGLFAGEVGIPRLLKLFKKYHLPATWFSPGHSIETFSEQMKMIVDAGHEVGAHGYSHENPIAMTAKQEEDVLLKSVELIKDLTGKAPTGYVAPWWEFSNITNELLLKHGFKYDHSLMHNDFTPYYVRVGDSWSKIDYSLEAKDWMKPLIRGVETDLVEIPANWYLDDLPPMMFIKKSPNSFGFVSPHDIGQMWIDQFDWVYREMDYAVFSMTIHPDVSARPQVLLMHEKIIEHINKHEGVRWVTFNEIADDFLKRNPRKK,train_WT_idx002974,syringaldazine 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+train_WT_idx002979,train,CC[N+](C)(CC)CCCn1c2cc(=N)ccc-2c2ccc([NH3+])cc2c1-c1ccccc1,MRPPQCLLHTPSLASPLLLLLLWLLGGGVGAEGREDAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPGGTGGNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLSDTPEALINAGDFHGLQVLVGVVKDEGSYFLVYGAPGFSKDNESLISRAEFLAGVRVGVPQVSDLAAEAVVLHYTDWLHPEDPARLREALSDVVGDHNVVCPVAQLAGRLAAQGARVYAYVFEHRASTLSWPLWMGVPHGYEIEFIFGIPLDPSRNYTAEEKIFAQRLMRYWANFARTGDPNEPRDPKAPQWPPYTAGAQQYVSLDLRPLEVRRGLRAQACAFWNRFLPKLLSATDTLDEAERQWKAEFHRWSSYMVHWKNQFDHYSKQDRCSDL,train_WT_idx002979,"1-(beta-d-ribofuranosyl)-1,4-dihydronicotinamide" 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+train_WT_idx002982,train,COC(=O)/C=C/c1ccc(O)c(OC)c1,MMLTSAILLLTLGVQLSHADDSSRENFSNRCDQLAKEIHIPNVTVNFVEYVANGTNVTLADNPPSCGQSNQVVLADLCRVAMEVTTSNQSQITLEAWFPENYTGRFLSTGNGGLAGCIQYVDMAYASSMGFATVGANGGHNGTSGESFYHNPDIVEDLSWRSVHTGVVVGKELTKKFYHEGFHKSYYLGCSTGGRQGFKAVQEFVHDFDGVVAGCPAFNFVNLNSWSGHFYPITGNSSADTFLTTAQWTLVQQSVMEQCDSLDGAVDGVIEAIDQCHPVFEQLICRPGQNASECLTGKQVNTAQLVLSPIYGTKGEFLYPRMQPGVENVDMYITYNGDPFAYSTDWYKYVVFSDPNWDPATLNAQDYEIALAQNPSNIQTFEGDLSAFRDAGAKVLTYHGTADPIITGETSKVYYRHVAETMNAAPEELDEFYRYFRIGGMSHCGGGTGATAIGNVLSAQWSNDPDANVLMAMVRWVEEGVAPEYIRGASLGSGPGAKVEYTRRHCKYPTRNVYVGPGNWTDENAWKCIL,train_WT_idx002982,h2o2 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+train_WT_idx002985,train,CC(=O)Oc1ccc([N+](=O)[O-])cc1,MSVTTPRRETSLLSRALRATAAAATAVVATVALAAPAQAANPYERGPNPTESMLEARSGPFSVSEERASRFGADGFGGGTIYYPRENNTYGAIAISPGYTGTQSSIAWLGERIASHGFVVIAIDTNTTLDQPDSRARQLNAALDYMLTDASSAVRNRIDASRLAVMGHSMGGGGTLRLASQRPDLKAAIPLTPWHLNKSWRDITVPTLIIGAEYDTIASVTLHSKPFYNSIPSPTDKAYLELDGASHFAPNITNKTIGMYSVAWLKRFVDEDTRYTQFLCPGPRTGLLSDVEEYRSTCPF,train_WT_idx002985,nadh +train_WT_idx002986,train,CC(=O)Oc1ccc([N+](=O)[O-])cc1,MANPYERGPNPTDALLEASSGPFSVSEENVSRLSASGFGGGTIYYPRENNTYGAVAISPGYTGTEASIAWLGERIASHGFVVITIDTITTLDQPDSRAEQLNAALNHMINRASSTVRSRIDSSRLAVMGHSMGGGGTLRLASQRPDLKAAIPLTPWHLNKNWSSVTVPTLIIGADLDTIAPVATHAKPFYNSLPSSISKAYLELDGATHFAPNIPNKIIGKYSVAWLKRFVDNDTRYTQFLCPGPRDGLFGEVEEYRSTCPF,train_WT_idx002986,nadh +train_WT_idx002987,train,CCCC(=O)Oc1ccc([N+](=O)[O-])cc1,MANPYERGPNPTDALLEARSGPFSVSEERASRFGADGFGGGTIYYPRENNTYGAVAISPGYTGTQASVAWLGERIASHGFVVITIDTNTTLDQPDSRARQLNAALDYMINDASSAVRSRIDSSRLAVMGHSMGGGGTLRLASQRPDLKAAIPLTPWHLNKNWSSVRVPTLIIGADLDTIAPVLTHARPFYNSLPTSISKAYLELDGATHFAPNIPNKIIGKYSVAWLKRFVDNDTRYTQFLCPGPRDGLFGEVEEYRSTCPF,train_WT_idx002987,nadh +train_WT_idx002988,train,CCC(=O)SCC[N+](C)(C)C,MHSKVTIICIRFLFWFLLLCMLIGKSHTEDDIIIATKNGKVRGMNLTVFGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKWSDIWNATKYANSCCQNIDQSFPGFHGSEMWNPNTDLSEDCLYLNVWIPAPKPKNATVLIWIYGGGFQTGTSSLHVYDGKFLARVERVIVVSMNYRVGALGFLALPGNPEAPGNMGLFDQQLALQWVQKNIAAFGGNPKSVTLFGESAGAASVSLHLLSPGSHSLFTRAILQSGSFNAPWAVTSLYEARNRTLNLAKLTGCSRENETEIIKCLRNKDPQEILLNEAFVVPYGTPLSVNFGPTVDGDFLTDMPDILLELGQFKKTQILVGVNKDEGTAFLVYGAPGFSKDNNSIITRKEFQEGLKIFFPGVSEFGKESILFHYTDWVDDQRPENYREALGDVVGDYNFICPALEFTKKFSEWGNNAFFYYFEHRSSKLPWPEWMGVMHGYEIEFVFGLPLERRDNYTKAEEILSRSIVKRWANFAKYGNPNETQNNSTSWPVFKSTEQKYLTLNTESTRIMTKLRAQQCRFWTSFFPKVLEMTGNIDEAEWEWKAGFHRWNNYMMDWKNQFNDYTSKKESCVGL,train_WT_idx002988,nadh +train_WT_idx002989,train,CCCC(=O)SCC[N+](C)(C)C,MHSKVTIICIRFLFWFLLLCMLIGKSHTEDDIIIATKNGKVRGMNLTVFGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKWSDIWNATKYANSCCQNIDQSFPGFHGSEMWNPNTDLSEDCLYLNVWIPAPKPKNATVLIWIYGGGFQTGTSSLHVYDGKFLARVERVIVVSMNYRVGALGFLALPGNPEAPGNMGLFDQQLALQWVQKNIAAFGGNPKSVTLFGESAGAASVSLHLLSPGSHSLFTRAILQSGSFNAPWAVTSLYEARNRTLNLAKLTGCSRENETEIIKCLRNKDPQEILLNEAFVVPYGTPLSVNFGPTVDGDFLTDMPDILLELGQFKKTQILVGVNKDEGTAFLVYGAPGFSKDNNSIITRKEFQEGLKIFFPGVSEFGKESILFHYTDWVDDQRPENYREALGDVVGDYNFICPALEFTKKFSEWGNNAFFYYFEHRSSKLPWPEWMGVMHGYEIEFVFGLPLERRDNYTKAEEILSRSIVKRWANFAKYGNPNETQNNSTSWPVFKSTEQKYLTLNTESTRIMTKLRAQQCRFWTSFFPKVLEMTGNIDEAEWEWKAGFHRWNNYMMDWKNQFNDYTSKKESCVGL,train_WT_idx002989,nadh +train_WT_idx002990,train,CCCC(=O)CC(O)=N[C@H]1CCOC1=O,MTVKKLYFVPAGRCMLDHSSVNSTLTPGELLDLPVWCYLLETEEGPILVDTGMPESAVNNEGLFNGTFVEGQVLPKMTEEDRIVNILKRVGYEPEDLLYIISSHLHFDHAGGNGAFINTPIIVQRAEYEAAQHSEEYLKECILPNLNYKIIEGDYEVVPGVQLLHTPGHTPGHQSLLIETEKSGPVLLTIDASYTKENFENEVPFAGFDSELALSSIKRLKEVVMKEKPIVFFGHDIEQERGCKVFPEYI,train_WT_idx002990,"2-methyl-5-hydroxy-1,4-naphthoquinone" +train_WT_idx002991,train,CCCCCC(O)=N[C@H]1CCOC1=O,MTVKKLYFVPAGRCMLDHSSVNSTLTPGELLDLPVWCYLLETEEGPILVDTGMPESAVNNEGLFNGTFVEGQVLPKMTEEDRIVNILKRVGYEPEDLLYIISSHLHFDHAGGNGAFINTPIIVQRAEYEAAQHSEEYLKECILPNLNYKIIEGDYEVVPGVQLLHTPGHTPGHQSLLIETEKSGPVLLTIDASYTKENFENEVPFAGFDSELALSSIKRLKEVVMKEKPIVFFGHDIEQERGCKVFPEYI,train_WT_idx002991,"1,4-naphthoquinone" 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+train_WT_idx003911,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](O)[C@H]1O,MSFRFGQHLIKPSVVFLKTELSFALVNRKPVVPGHVLVCPLRPVERFRDMSPEEVADLFQAAQRVGTVVEKHFQGTSLTFSMQDGPEAGQTVKHVHVHILPRKAGDFHRNDSIYDALEKHDREDKDSPALWRSEEEMAAEAAALRVYFQ,train_WT_idx003911,nad+ +train_WT_idx003913,train,O=[N+]([O-])c1ccc(OP(=O)(O)Oc2ccc([N+](=O)[O-])cc2)cc1,MSFRFGQHLIKPSVVFLKTELSFALVNRKPVVPGHVLVCPLRPVERFRDMSPEEVADLFQAAQRVGTVVEKHFQGTSLTFSMQDGPEAGQTVKHVHVHILPRKAGDFHRNDSIYDALEKHDREDKDSPALWRSEEEMAAEAAALRVYFQ,train_WT_idx003913,d-glyceraldehyde 3-phosphate +train_WT_idx003915,train,Cl.N=C(N)N,MNDQTQFTERALTILTLAQKLASDHQHPQLQPIHILAAFIETPEDGSVPYLQNLIEKGRYDYDLFKKVVNRNLVRIPQQQPAPAEITPSYALGKVLQDAAKIQKQQKDSFIAQDHILFALFNDSSIQQIFKEAQVDIEAIKQQALELRGNTRIDSRGADTNTPLEYLSKYAIDMTEQARQGKLDPVIGREEEIRSTIRVLARRIKSNPCLIGEPGIGKTAIIEGVAQRIIDDDVPTILQGAKLFSLDLAALTAGAKYKGDFEERFKGVLKEIEESKTLIVLFIDEIHMLMGNGKDDAANILKPALSRGQLKVIGATTNNEYRSIVEKDGAFERRFQKIEVAEPSVRQTVAILRGLQPKYEIHHGVRILDSALVTAAQLAKRYLPYRRLPDSALDLVDISCAGVAVARDSKPEELDSKERQLQLIQVEIKALERDEDADSTTKDRLKLARQKEASLQEELEPLRQRYNEEKHGHEELTQAKKKLDELENKALDAERRYDTATAADLRYFAIPDIKKQIEKLEDQVAEEERRAGANSMIQNVVDSDTISETAARLTGIPVKKLSESENEKLIHMERDLSSEVVGQMDAIKAVSNAVRLSRSGLANPRQPASFLFLGLSGSGKTELAKKVAGFLFNDEDMMIRVDCSELSEKYAVSKLLGTTAGYVGYDEGGFLTNQLQYKPYSVLLFDEVEKAHPDVLTVMLQMLDDGRITSGQGKTIDCSNCIVIMTSNLGAEFINSQQGSKIQESTKNLVMGAVRQHFRPEFLNRISSIVIFNKLSRKAIHKIVDIRLKEIEERFEQNDKHYKLNLTQEAKDFLAKYGYSDDMGARPLNRLIQNEILNKLALRILKNEIKDKETVNVVLKKGKSRDENVPEEAEECLEVLPNHEATIGADTLGDDDNEDSMEIDDDLD,train_WT_idx003915,d-glyceraldehyde 3-phosphate +train_WT_idx003916,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MAELSEQVQNLSINDNNENGYVPPHLRGKPRSARNNSSNYNNNNGGYNGGRGGGSFFSNNRRGGYGNGGFFGGNNGGSRSNGRSGGRWIDGKHVPAPRNEKAEIAIFGVPEDPNFQSSGINFDNYDDIPVDASGKDVPEPITEFTSPPLDGLLLENIKLARFTKPTPVQKYSVPIVANGRDLMACAQTGSGKTGGFLFPVLSESFKTGPSPQPESQGSFYQRKAYPTAVIMAPTRELATQIFDEAKKFTYRSWVKACVVYGGSPIGNQLREIERGCDLLVATPGRLNDLLERGKISLANVKYLVLDEADRMLDMGFEPQIRHIVEDCDMTPVGERQTLMFSATFPADIQHLARDFLSDYIFLSVGRVGSTSENITQKVLYVENQDKKSALLDLLSASTDGLTLIFVETKRMADQLTDFLIMQNFRATAIHGDRTQSERERALAAFRSGAATLLVATAVAARGLDIPNVTHVINYDLPSDVDDYVHRIGRTGRAGNTGLATAFFNSENSNIVKGLHEILTEANQEVPSFLKDAMMSAPGSRSNSRRGGFGRNNNRDYRKAGGASAGGWGSSRSRDNSFRGGSGWGSDSKSSGWGNSGGSNNSSWW,train_WT_idx003916,3-phospho-d-glyceroyl phosphate +train_WT_idx003917,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MTKEEIADKKRKVVDEEVIEKKKSKKHKKDKKDKKEKKDKKHKKHKKEKKGEKEVEVPEKESEKKPEPTSAVASEFYVQSEALTSLPQSDIDEYFKENEIAVEDSLDLALRPLLSFDYLSLDSSIQAEISKFPKPTPIQAVAWPYLLSGKDVVGVAETGSGKTFAFGVPAISHLMNDQKKRGIQVLVISPTRELASQIYDNLIVLTDKVGMQCCCVYGGVPKDEQRIQLKKSQVVVATPGRLLDLLQEGSVDLSQVNYLVLDEADRMLEKGFEEDIKNIIRETDASKRQTLMFTATWPKEVRELASTFMNNPIKVSIGNTDQLTANKRITQIVEVVDPRGKERKLLELLKKYHSGPKKNEKVLIFALYKKEAARVERNLKYNGYNVAAIHGDLSQQQRTQALNEFKSGKSNLLLATDVAARGLDIPNVKTVINLTFPLTVEDYVHRIGRTGRAGQTGTAHTLFTEQEKHLAGGLVNVLNGANQPVPEDLIKFGTHTKKKEHSAYGSFFKDVDLTKKPKKITFD,train_WT_idx003917,3-phospho-d-glyceroyl phosphate +train_WT_idx003918,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MAKKNRLNTTQRKTLRQKEDEYIENLKTKIDEYDPKITKAKFFKDLPISDPTLKGLRESSFIKLTEIQADSIPVSLQGHDVLAAAKTGSGKTLAFLVPVIEKLYREKWTEFDGLGALIISPTRELAMQIYEVLTKIGSHTSFSAGLVIGGKDVKFELERISRINILIGTPGRILQHLDQAVGLNTSNLQMLVLDEADRCLDMGFKKTLDAIVSTLSPSRQTLLFSATQSQSVADLARLSLTDYKTVGTHDVMDGSVNKEASTPETLQQFYIEVPLADKLDILFSFIKSHLKCKMIVFLSSSKQVHFVYETFRKMQPGISLMHLHGRQKQRARTETLDKFNRAQQVCLFATDVVARGIDFPAVDWVVQVDCPEDVDTYIHRVGRCARYGKKGKSLIMLTPQEQEAFLKRLNARKIEPGKLNIKQSKKKSIKPQLQSLLFKDPELKYLGQKAFISYVRSIYVQKDKQVFKFDELPTEEFAYSLGLPGAPKIKMKGMKTIEQAKERKNAPRQLAFLSKANEDGEVIEDKSKQPRTKYDKMFERKNQTILSEHYLNITKAQAQEDEDDDFISVKRKDHEINEAELPALTLPTSRRAQKKALSKKASLASKGNASKLIFDDEGEAHPVYELEDEEEFHKRGDAEVQKTEFLTKESAVMADIDNIDKQVAKEKKQEKKRKRLEAMRREMEAAMEEEISGDEEEGKTVAYLGTGNLSDDMSDGDMPDSEGHLKKKARTVDYSHGHNPSNSVDDDIIEVEEPQTLEDLESLTAKLIQG,train_WT_idx003918,phosphate +train_WT_idx003919,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MDIFRVLTRGASVKKESGPKAKAADYSVINGNDENHKEDNNESQIVKELDFFRNKRIISKVEDDREKTTENDSPNKEEKSGNDDGLIKPVITNTVEASALRKSYKGNVSGIDIPLPIGSFEDLISRFSFDKRLLNNLIENGFTEPTPIQCECIPVALNNRDVLACGPTGSGKTLAFLIPLVQQIIDDKQTAGLKGLIISPTKELANQIFIECFKLSYKIFLEKKRPLQVALLSKSLGAKLKNKVVSDKKYDIIISTPLRLIDVVKNEALDLSKVKHLIFDEADKLFDKTFVEQSDDILSACREPSLRKAMFSATIPSNVEEIAQSIMMDPVRVIIGHKEAANTNIEQKLIFCGNEEGKLIAIRQLVQEGEFKPPIIIFLESITRAKALYHELMYDRINVDVIHAERTALQRDRIIERFKTGELWCLICTDVLARGIDFKGVNLVINYDVPGSSQAYVHRIGRTGRGGRSGKAITFYTKQDSVAIKPIINVMKQSGCEVSEWMDKMAKMTRKEKESIKNGKAHKERKQITTVPKMDKAKRRRQQEMIAASKRRKNEELSKKHFSK,train_WT_idx003919,"glycerate 1,3-bisphosphate" +train_WT_idx003920,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSKIVKRKEKKANDELTSLAEKIRAKALENQKKLIEAEKEGGSESDSEEDATAEKKKVLKSKSKSTVSTQNENTNEDESFESFSELNLVPELIQACKNLNYSKPTPIQSKAIPPALEGHDIIGLAQTGSGKTAAFAIPILNRLWHDQEPYYACILAPTRELAQQIKETFDSLGSLMGVRSTCIVGGMNMMDQARDLMRKPHIIIATPGRLMDHLENTKGFSLRKLKFLVMDEADRLLDMEFGPVLDRILKIIPTQERTTYLFSATMTSKIDKLQRASLTNPVKCAVSNKYQTVDTLVQTLMVVPGGLKNTYLIYLLNEFIGKTMIIFTRTKANAERLSGLCNLLEFSATALHGDLNQNQRMGALDLFKAGKRSILVATDVAARGLDIPSVDIVVNYDIPVDSKSYIHRVGRTARAGRSGKSISLVSQYDLELILRIEEVLGKKLPKESVDKNIILTLRDSVDKANGEVVMEMNRRNKEKIARGKGRRGRMMTRENMDMGER,train_WT_idx003920,"glycerate 1,3-bisphosphate" +train_WT_idx003921,train,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MTFKSGFVAILGRPNVGKSTFLNHVMGQKIAIMSDKAQTTRNKIMGIYTTDKEQIVFIDTPGIHKPKTALGDFMVESAYSTLREVDTVLFMVPADEARGKGDDMIIERLKAAKVPVILVVNKIDKVHPDQLLSQIDDFRNQMDFKEIVPISALQGNNVSRLVDILSENLDEGFQYFPSDQITDHPERFLVSEMVREKVLHLTREEIPHSVAVVVDSMKRDEETDKVHIRATIMVERDSQKGIIIGKGGAMLKKIGSMARRDIELMLGDKVFLETWVKVKKNWRDKKLDLADFGYNEREY,train_WT_idx003921,nadph +train_WT_idx003922,train,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MWEGLWIATAVIAALVVIAALTLGLVLYRRRRISLSPRPERGVVDRSGGYTASSGITFSQTPTTQPAERIDTSGLPAVGDDATVPRDAPKRTIADVHLPEFEPEPQAPEVPEADAIAPPEGRLERLRGRLARSQNALGRGLLGLIGGGDLDEDSWQDVEDTLLVADLGPAATASVVSQLRSRLASGNVRTEADARAVLRDVLINELQPGMDRSIRALPHAGHPSVLLVVGVNGTGKTTTVGKLARVLVADGRRVVLGAADTFRAAAADQLQTWAARVGAAVVRGPEGADPASVAFDAVDKGIAAGADVVLIDTAGRLHTKVGLMDELDKVKRVVTRRASVDEVLLVLDATIGQNGLAQARVFAEVVDISGAVLTKLDGTAKGGIVFRVQQELGVPVKLVGLGEGPDDLAPFEPAAFVDALLG,train_WT_idx003922,nadph +train_WT_idx003923,train,[Mn+2],MWEGLWIATAVIAALVVIAALTLGLVLYRRRRISLSPRPERGVVDRSGGYTASSGITFSQTPTTQPAERIDTSGLPAVGDDATVPRDAPKRTIADVHLPEFEPEPQAPEVPEADAIAPPEGRLERLRGRLARSQNALGRGLLGLIGGGDLDEDSWQDVEDTLLVADLGPAATASVVSQLRSRLASGNVRTEADARAVLRDVLINELQPGMDRSIRALPHAGHPSVLLVVGVNGTGKTTTVGKLARVLVADGRRVVLGAADTFRAAAADQLQTWAARVGAAVVRGPEGADPASVAFDAVDKGIAAGADVVLIDTAGRLHTKVGLMDELDKVKRVVTRRASVDEVLLVLDATIGQNGLAQARVFAEVVDISGAVLTKLDGTAKGGIVFRVQQELGVPVKLVGLGEGPDDLAPFEPAAFVDALLG,train_WT_idx003923,nadph +train_WT_idx003924,train,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MWEGLWIATAVIAALVVIAALTLGLVLYRRRRISLSPRPERGVVDRSGGYTASSGITFSQTPTTQPAERIDTSGLPAVGDDATVPRDAPKRTIADVHLPEFEPEPQAPEVPEADAIAPPEGRLERLRGRLARSQNALGRGLLGLIGGGDLDEDSWQDVEDTLLVADLGPAATASVVSQLRSRLASGNVRTEADARAVLRDVLINELQPGMDRSIRALPHAGHPSVLLVVGVNGTGKTTTVGKLARVLVADGRRVVLGAADTFRAAAADQLQTWAARVGAAVVRGPEGADPASVAFDAVDKGIAAGADVVLIDTAGRLHTKVGLMDELDKVKRVVTRRASVDEVLLVLDATIGQNGLAQARVFAEVVDISGAVLTKLDGTAKGGIVFRVQQELGVPVKLVGLGEGPDDLAPFEPAAFVDALLG,train_WT_idx003924,nadph +train_WT_idx003925,train,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MPMLLPHPHQHFLKGLLRAPFRCYHFIFHSSTHLGSGIPCAQPFNSLGLHCTKWMLLSDGLKRKLCVQTTLKDHTEGLSDKEQRFVDKLYTGLIQGQRACLAEAITLVESTHSRKKELAQVLLQKVLLYHREQEQSNKGKPLAFRVGLSGPPGAGKSTFIEYFGKMLTERGHKLSVLAVDPSSCTSGGSLLGDKTRMTELSRDMNAYIRPSPTRGTLGGVTRTTNEAILLCEGAGYDIILIETVGVGQSEFAVADMVDMFVLLLPPAGGDELQGIKRGIIEMADLVAVTKSDGDLIVPARRIQAEYVSALKLLRKRSQVWKPKVIRISARSGEGISEMWDKMKDFQDLMLASGELTAKRRKQQKVWMWNLIQESVLEHFRTHPTVREQIPLLEQKVLIGALSPGLAADFLLKAFKSRD,train_WT_idx003925,nadph +train_WT_idx003927,train,CC12C(=O)CC(CC1=O)C2(C)C,MKQLATPFQEYSQKYENIRLERDGGVLLVTVHTEGKSLVWTSTAHDELAYCFHDIACDRENKVVILTGTGPSFCNEIDFTSFNLGTPHDWDEIIFEGQRLLNNLLSIEVPVIAAVNGPVTNHPEIPVMSDIVLAAESATFQDGPHFPSGIVPGDGAHVVWPHVLGSNRGRYFLLTGQELDARTALDYGAVNEVLSEQELLPRAWELARGIAEKPLLARRYARKVLTRQLRRVMEADLSLGLAHEALAAIDLGMESEQ,train_WT_idx003927,3-phospho-d-glyceroyl phosphate +train_WT_idx003928,train,O=C(O)C(=O)C=CC=C([O-])c1ccccc1,MTELSESTTSKFVTINEKGLSNFRIHLNDAGQGEAVIMLHGGGPGAGGWSNYYRNIGPFVAAGYRVILPDAPGFNKSDAVVMDEQRGLVNARAVKGMMDALGIDKAHLVGNSMGGAGALNFALEYPERTGKVILMGPGGLGASLFNPMPMEGIKLLFKLYAEPSLETLKQMLNVFMFDQSLITDELLQGRWANIQRNPEHLKNFILSAQKVPLSAWDVSPRLGEIKAKTLVTWGRDDRFVPLDHGLKLVANMPDAQLHVFPRCGHWAQWEHADAFNRLTLDFLANG,train_WT_idx003928,3-phospho-d-glyceroyl phosphate +train_WT_idx003929,train,O=C(O)C(=O)/C=C/C=C(\O)c1ccc(Cl)cc1,MTELSESTTSKFVTINEKGLSNFRIHLNDAGQGEAVIMLHGGGPGAGGWSNYYRNIGPFVAAGYRVILPDAPGFNKSDAVVMDEQRGLVNARAVKGMMDALGIDKAHLVGNSMGGAGALNFALEYPERTGKVILMGPGGLGASLFNPMPMEGIKLLFKLYAEPSLETLKQMLNVFMFDQSLITDELLQGRWANIQRNPEHLKNFILSAQKVPLSAWDVSPRLGEIKAKTLVTWGRDDRFVPLDHGLKLVANMPDAQLHVFPRCGHWAQWEHADAFNRLTLDFLANG,train_WT_idx003929,4-aminobutanal +train_WT_idx003930,train,O=C(O)C(=O)C=CC=C([O-])c1ccccc1,MTALTESSTSKFVKINEKGFSDFNIHYNEAGNGETVIMLHGGGPGAGGWSNYYRNVGPFVDAGYRVILKDSPGFNKSDAVVMDEQRGLVNARAVKGLMDALDIDRAHLVGNSMGGATALNFALEYPDRIGKLILMGPGGLGPSMFAPMPMEGIKLLFKLYAEPSYETLKQMLQVFLYDQSLITEELLQGRWEAIQRQPEHLKNFLISAQKAPLSTWDVTARLGEIKAKTFITWGRDDRFVPLDHGLKLLWNIDDARLHVFSKCGHWAQWEHADEFNRLVIDFLRHA,train_WT_idx003930,butanal +train_WT_idx003931,train,CCCCl,MSEIGTGFPFDPHYVEVLGERMHYVDVGPRDGTPVLFLHGNPTSSYLWRNIIPHVAPSHRCIAPDLIGMGKSDKPDLDYFFDDHVRYLDAFIEALGLEEVVLVIHDWGSALGFHWAKRNPERVKGIACMEFIRPIPTWDEWPEFARETFQAFRTADVGRELIIDQNAFIEGALPKCVVRPLTEVEMDHYREPFLKPVDREPLWRFPNELPIAGEPANIVALVEAYMNWLHQSPVPKLLFWGTPGVLIPPAEAARLAESLPNCKTVDIGPGLHYLQEDNPDLIGSEIARWLPAL,train_WT_idx003931,butanal +train_WT_idx003932,train,ClCCCCl,MSEIGTGFPFDPHYVEVLGERMHYVDVGPRDGTPVLFLHGNPTSSYLWRNIIPHVAPSHRCIAPDLIGMGKSDKPDLDYFFDDHVRYLDAFIEALGLEEVVLVIHDWGSALGFHWAKRNPERVKGIACMEFIRPIPTWDEWPEFARETFQAFRTADVGRELIIDQNAFIEGALPKCVVRPLTEVEMDHYREPFLKPVDREPLWRFPNELPIAGEPANIVALVEAYMNWLHQSPVPKLLFWGTPGVLIPPAEAARLAESLPNCKTVDIGPGLHYLQEDNPDLIGSEIARWLPAL,train_WT_idx003932,nad+ +train_WT_idx003933,train,CCCBr,MSEIGTGFPFDPHYVEVLGERMHYVDVGPRDGTPVLFLHGNPTSSYLWRNIIPHVAPSHRCIAPDLIGMGKSDKPDLDYFFDDHVRYLDAFIEALGLEEVVLVIHDWGSALGFHWAKRNPERVKGIACMEFIRPIPTWDEWPEFARETFQAFRTADVGRELIIDQNAFIEGALPKCVVRPLTEVEMDHYREPFLKPVDREPLWRFPNELPIAGEPANIVALVEAYMNWLHQSPVPKLLFWGTPGVLIPPAEAARLAESLPNCKTVDIGPGLHYLQEDNPDLIGSEIARWLPAL,train_WT_idx003933,propanal +train_WT_idx003934,train,CC(Br)CBr,MSEIGTGFPFDPHYVEVLGERMHYVDVGPRDGTPVLFLHGNPTSSYLWRNIIPHVAPSHRCIAPDLIGMGKSDKPDLDYFFDDHVRYLDAFIEALGLEEVVLVIHDWGSALGFHWAKRNPERVKGIACMEFIRPIPTWDEWPEFARETFQAFRTADVGRELIIDQNAFIEGALPKCVVRPLTEVEMDHYREPFLKPVDREPLWRFPNELPIAGEPANIVALVEAYMNWLHQSPVPKLLFWGTPGVLIPPAEAARLAESLPNCKTVDIGPGLHYLQEDNPDLIGSEIARWLPAL,train_WT_idx003934,alpha-ketovaline +train_WT_idx003935,train,BrCC(Br)CBr,MSEIGTGFPFDPHYVEVLGERMHYVDVGPRDGTPVLFLHGNPTSSYLWRNIIPHVAPSHRCIAPDLIGMGKSDKPDLDYFFDDHVRYLDAFIEALGLEEVVLVIHDWGSALGFHWAKRNPERVKGIACMEFIRPIPTWDEWPEFARETFQAFRTADVGRELIIDQNAFIEGALPKCVVRPLTEVEMDHYREPFLKPVDREPLWRFPNELPIAGEPANIVALVEAYMNWLHQSPVPKLLFWGTPGVLIPPAEAARLAESLPNCKTVDIGPGLHYLQEDNPDLIGSEIARWLPAL,train_WT_idx003935,alpha-ketovaline +train_WT_idx003936,train,BrCCBr,MSEIGTGFPFDPHYVEVLGERMHYVDVGPRDGTPVLFLHGNPTSSYLWRNIIPHVAPSHRCIAPDLIGMGKSDKPDLDYFFDDHVRYLDAFIEALGLEEVVLVIHDWGSALGFHWAKRNPERVKGIACMEFIRPIPTWDEWPEFARETFQAFRTADVGRELIIDQNAFIEGALPKCVVRPLTEVEMDHYREPFLKPVDREPLWRFPNELPIAGEPANIVALVEAYMNWLHQSPVPKLLFWGTPGVLIPPAEAARLAESLPNCKTVDIGPGLHYLQEDNPDLIGSEIARWLPAL,train_WT_idx003936,alpha-ketovaline +train_WT_idx003937,train,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccc(Cl)cc1,MYEAIGHRVEDGVAEITIKLPRHRNALSVKAMQEVTDALNRAEEDDSVGAVMITGAEDAFCAGFYLREIPLDKGVAGVRDHFRIGALWWHQMIHKIIRVKRPVLAAINGVAAGGGLGISLASDMAICADSAKFVCAWHTIGIGNDTATSYSLARIVGMRRAMELMLTNRTLYPEEAKDWGLVSRVYPKDDFREVAWKVARELAAAPTHLQVMAKERFHAGWMQPVEECTEFEIQNVIASVTHPHFMPCLTEFLDGHRADRPQVELPAGV,train_WT_idx003937,alpha-ketovaline +train_WT_idx003939,train,CCC(=O)C(=O)O,MSYTVGTYLAERLVQIGLKHHFAVAGDYNLVLLDNLLLNKNMEQVYCCNELNCGFSAEGYARAKGAAAAVVTYSVGALSAFDAIGGAYAENLPVILISGAPNNNDHAAGHVLHHALGKTDYHYQLEMAKNITAAAEAIYTPEEAPAKIDHVIKTALREKKPVYLEIACNIASMPCAAPGPASALFNDEASDEASLNAAVEETLKFIANRDKVAVLVGSKLRAAGAEEAAVKFADALGGAVATMAAAKSFFPEENPHYIGTSWGEVSYPGVEKTMKEADAVIALAPVFNDYSTTGWTDIPDPKKLVLAEPRSVVVNGIRFPSVHLKDYLTRLAQKVSKKTGALDFFKSLNAGELKKAAPADPSAPLVNAEIARQVEALLTPNTTVIAETGDSWFNAQRMKLPNGARVEYEMQWGHIGWSVPAAFGYAVGAPERRNILMVGDGSFQLTAQEVAQMVRLKLPVIIFLINNYGYTIEVMIHDGPYNNIKNWDYAGLMEVFNGNGGYDSGAGKGLKAKTGGELAEAIKVALANTDGPTLIECFIGREDCTEELVKWGKRVAAANSRKPVNKLL,train_WT_idx003939,succinate semialdehyde +train_WT_idx003940,train,CCCCC(=O)C(=O)[O-],MSYTVGTYLAERLVQIGLKHHFAVAGDYNLVLLDNLLLNKNMEQVYCCNELNCGFSAEGYARAKGAAAAVVTYSVGALSAFDAIGGAYAENLPVILISGAPNNNDHAAGHVLHHALGKTDYHYQLEMAKNITAAAEAIYTPEEAPAKIDHVIKTALREKKPVYLEIACNIASMPCAAPGPASALFNDEASDEASLNAAVEETLKFIANRDKVAVLVGSKLRAAGAEEAAVKFADALGGAVATMAAAKSFFPEENPHYIGTSWGEVSYPGVEKTMKEADAVIALAPVFNDYSTTGWTDIPDPKKLVLAEPRSVVVNGIRFPSVHLKDYLTRLAQKVSKKTGALDFFKSLNAGELKKAAPADPSAPLVNAEIARQVEALLTPNTTVIAETGDSWFNAQRMKLPNGARVEYEMQWGHIGWSVPAAFGYAVGAPERRNILMVGDGSFQLTAQEVAQMVRLKLPVIIFLINNYGYTIEVMIHDGPYNNIKNWDYAGLMEVFNGNGGYDSGAGKGLKAKTGGELAEAIKVALANTDGPTLIECFIGREDCTEELVKWGKRVAAANSRKPVNKLL,train_WT_idx003940,propanal +train_WT_idx003941,train,CC(=O)C(=O)[O-],MSEITLGKYLFERLSQVNCNTVFGLPGDFNLSLLDKLYEVKGMRWAGNANELNAAYAADGYARIKGMSCIITTFGVGELSALNGIAGSYAEHVGVLHVVGVPSISSQAKQLLLHHTLGNGDFTVFHRMSANISETTAMITDIANAPAEIDRCIRTTYTTQRPVYLGLPANLVDLNVPAKLLETPIDLSLKPNDAEAEAEVVRTVVELIKDAKNPVILADACASRHDVKAETKKLMDLTQFPVYVTPMGKGAIDEQHPRYGGVYVGTLSRPEVKKAVESADLILSIGALLSDFNTGSFSYSYKTKNIVEFHSDHIKIRNATFPGVQMKFALQKLLDAIPEVVKDYKPVAVPARVPITKSTPANTPMKQEWMWNHLGNFLREGDIVIAETGTSAFGINQTTFPTDVYAIVQVLWGSIGFTVGALLGATMAAEELDPKKRVILFIGDGSLQLTVQEISTMIRWGLKPYIFVLNNNGYTIEKLIHGPHAEYNEIQGWDHLALLPTFGARNYETHRVATTGEWEKLTQDKDFQDNSKIRMIEVMLPVFDAPQNLVKQAQLTAATNAKQ,train_WT_idx003941,propanal +train_WT_idx003942,train,CC(=O)C(=O)[O-],MSEITLGKYLFERLKQVNVNTIFGLPGDFNLSLLDKIYEVDGLRWAGNANELNAAYAADGYARIKGLSVLVTTFGVGELSALNGIAGSYAEHVGVLHVVGVPSISAQAKQLLLHHTLGNGDFTVFHRMSANISETTSMITDIATAPSEIDRLIRTTFITQRPSYLGLPANLVDLKVPGSLLEKPIDLSLKPNDPEAEKEVIDTVLELIQNSKNPVILSDACASRHNVKKETQKLIDLTQFPAFVTPLGKGSIDEQHPRYGGVYVGTLSKQDVKQAVESADLILSVGALLSDFNTGSFSYSYKTKNVVEFHSDYVKVKNATFLGVQMKFALQNLLKVIPDVVKGYKSVPVPTKTPANKGVPASTPLKQEWLWNELSKFLQEGDVIISETGTSAFGINQTIFPKDAYGISQVLWGSIGFTTGATLGAAFAAEEIDPNKRVILFIGDGSLQLTVQEISTMIRWGLKPYLFVLNNDGYTIEKLIHGPHAEYNEIQTWDHLALLPAFGAKKYENHKIATTGEWDALTTDSEFQKNSVIRLIELKLPVFDAPESLIKQAQLTAATNAKQ,train_WT_idx003942,nad+ +train_WT_idx003943,train,N[C@@H](CC(=O)O)C(=O)O,MSSDSDRQCPVDGDIDQQEMIPSKKNAVLVDGVVLNGPTTDAKAGEKFVEEACRLIMEEVVLKATDVNEKVCEWRPPEQLKQLLDLEMRDSGEPPHKLLELCRDVIHYSVKTNHPRFFNQLYAGLDYYSLVARFMTEALNPSVYTYEVSPVFLLVEEAVLKKMIEFIGWKEGDGIFNPGGSVSNMYAMNLARYKYCPDIKEKGLSGSPRLILFTSAECHYSMKKAASFLGIGTENVCFVETDGRGKMIPEELEKQVWQARKEGAAPFLVCATSGTTVLGAFDPLDEIADICERHSLWLHVDASWGGSALMSRKHRKLLHGIHRADSVAWNPHKMLMAGIQCCALLVKDKSDLLKKCYSAKASYLFQQDKFYDVSYDTGDKSIQCSRRPDAFKFWMTWKALGTLGLEERVNRALALSRYLVDEIKKREGFKLLMEPEYANICFWYIPPSLREMEEGPEFWAKLNLVAPAIKERMMKKGSLMLGYQPHRGKVNFFRQVVISPQVSREDMDFLLDEIDLLGKDM,train_WT_idx003943,glutaral +train_WT_idx003944,train,N[C@@H](CC(=O)O)C(=O)O,MIRTMLQGKLHRVKVTHADLHYEGSCAIDQDFLDAAGILENEAIDIWNVTNGKRFSTYAIAAERGSRIISVNGAAAHCASVGDIVIIASFVTMPDEEARTWRPNVAYFEGDNEMKRTAKAIPVQVA,train_WT_idx003944,"2,5-dioxopentanoate" +train_WT_idx003945,train,O=C(O)CC(=O)C(=O)O,MVDFNKVLDLHELHTGVLDIQADIDVKKPSDLAEAYTPGVAELSKLIQSDPEAKRKYTMSGKLVAVVTDGTAVLGLGNMGPAGGLPIVEGKALLYKELAGVDAIPIAVEQIGAEKIIETIKNISQSFAGIHLEDISAPQCFEIEERLSKNLNIPVYHDDQAGTAIVVLAGLMNAAKLVNKKLEDLKIVINGVGAAGVATGRLFAEVGIKNVTLIDIEGKVNDKVKSYNRYQLELAKRFNRVAGTTLDEVIDGQDVFIGLSDAKVLTGTQVERMAKDAIIFALANPVPEILPEEALKHGAAVVATGSNQWPNQVNNVLVFPGLFKGLLSANVQHVDYKLQANIATAIADVIKNPDRNHIVPGVFDAGVVESVTKAVKDSAK,train_WT_idx003945,"2,5-dioxopentanoate" +train_WT_idx003947,train,Cc1ncc(COP(=O)(O)O)c(C=O)c1O,MAGQTIIVSGLNPAAILQSTIGGGASPTAAAAENGTRKVIPLSRDALQDFMLSIITQKLQDEKQPFYVLDLGEVVSLMDQWKSSLPNIRPFYAVKCNPEPSFLSILSAMGSNFDCASRAEIEYVLALGISPDRIVFANPCKPESDIIFAAKVGVNLTTYDSEDEVYKIRKHHPKSELLPRIKPMFDGNARCPMGPKYGALPEEVEPLLRAAQAARLTVSGVSFHIGSGDADSNAYLGAIAAAKEVFETAAKLGMSKMTVLDVGGGFTSGHQFTTAAVAVKSALKQHFDDEPELTIIAEPGRFFAETAFTLATTVIGKRVRGELREYWINDGLYGSMNCVLYDHATVNATPLAVLSNRTNVTCGGSKTFPTTVFGPTCDALDTVLRDYQLPELQVNDWLVFPNMGAYTKAAGSNFNGFNTSTIVTHLAYTYPS,train_WT_idx003947,nadp+ +train_WT_idx003948,train,NCCCC[C@H](N)C(=O)O,MAGQTIIVSGLNPAAILQSTIGGGASPTAAAAENGTRKVIPLSRDALQDFMLSIITQKLQDEKQPFYVLDLGEVVSLMDQWKSSLPNIRPFYAVKCNPEPSFLSILSAMGSNFDCASRAEIEYVLALGISPDRIVFANPCKPESDIIFAAKVGVNLTTYDSEDEVYKIRKHHPKSELLPRIKPMFDGNARCPMGPKYGALPEEVEPLLRAAQAARLTVSGVSFHIGSGDADSNAYLGAIAAAKEVFETAAKLGMSKMTVLDVGGGFTSGHQFTTAAVAVKSALKQHFDDEPELTIIAEPGRFFAETAFTLATTVIGKRVRGELREYWINDGLYGSMNCVLYDHATVNATPLAVLSNRTNVTCGGSKTFPTTVFGPTCDALDTVLRDYQLPELQVNDWLVFPNMGAYTKAAGSNFNGFNTSTIVTHLAYTYPS,train_WT_idx003948,nadp+ +train_WT_idx003949,train,NCCC[C@H](N)C(=O)O,MGDHDVALCHVSRYNHANYWAFVPLPTVSDDTGCDSLHHDSASERIRMAPPASASKAGAAEERLHPYERRLLDQYQIHLQPANRNPLSRADSAAGREETAQTPAQVQMVPVVAVADSTSDQHASVASSQDLVDLFFLEGSQAVDGLCFSPYPIYGWRTAEERRAAVCEVFKTYNVVTRLPASPAALAAAQRRYSRHRHSAIAPINKSAIETREQYWRRLSNLYTQKGVKDAASAADAAATTATNGAVPAAPAYEPEDPFYIIDLGRVVEQMARWRHELPMVRPYFAVKSNPQPAVLEVLSALGAGFDCASKEEIHMVLGRQLVASPDDIIFANPCKQLGDLREAQACGVTYVTVDNPLEMEKISRLMPSAHAIIRIKTNDSKAQCSFSTKFGAPLEDVEGLLEAARQFNVTVCGVSFHVGSGNDDQSAYVSAVRDAYQVFQQAVQYGFKCTILDIGGGFPGTEVVEGSGNTSFEAIARTIRPVLAELFGGGDVTIISEPGRYFTAASHALLMNVFASRTLRLSDVEVSRQAFQSVVSMDEPEEYQYYVNDGLYHSFNCILFDHAHPTLLLLNDGDGADGVESGTEAAAVCSEEEGETSLSGPLANDPLFMSAWDRRRSFARRPLRITTIFGPTCDSMDCILKKQPFPEMKLGDWLLVPDMGSYTTAAAGFFNGFATRRLEWVSSVDLCARPRPVYTREGNTLRCVSE,train_WT_idx003949,nadp+ +train_WT_idx003950,train,NCCC[C@H](N)C(=O)O,MDIVVNDDLSCRFLEGFNTRDALCKKISMNTCDEGDPFFVADLGDIVRKHETWKKCLPRVTPFYAVKCNDDWRVLGTLAALGTGFDCASNTEIQRVRGIGVPPEKIIYANPCKQISHIRYARDSGVDVMTFDCVDELEKVAKTHPKAKMVLRISTDDSLARCRLSVKFGAKVEDCRFILEQAKKLNIDVTGVSFHVGSGSTDASTFAQAISDSRFVFDMGTELGFNMHILDIGGGFPGTRDAPLKFEEIAGVINNALEKHFPPDLKLTIVAEPGRYYVASAFTLAVNVIAKKVTPGVQTDVGAHAESNAQSFMYYVNDGVYGSFNCILYDHAVVRPLPQREPIPNEKLYPSSVWGPTCDGLDQIVERYYLPEMQVGEWLLFEDMGAYTVVGTSSFNGFQSPTIYYVVSGLPDHVVRELKSQKS,train_WT_idx003950,nad+ +train_WT_idx003951,train,NCCC[C@H](N)C(=O)O,MSVLTRASLVEYNLLPIGKGADISKVIVDAYAKSGREAVCVLNVSEIERHYNIWKTHLPEVQVRYAVKCNMHPLLLRSLHLLGAGFDCASPAEVRAALSAGCPPSKIIYANPQKPKRSIEEAFRLNCNTFTFDSEHELLSMLESTPPGKVGRFVLRLLPPDESSSICRFGVKFGASPSECYRLIRLCKHLGANLVGFSFHVGSGCGSVDSFRLAVQYMGEAAKFAKEQGFTLTVLNIGGGYMSKGAERHYDEPNRHAHITPPSFEEIASALREEINRIKVYFTNKSEDLEIMAEPGRFFAGDIMTLGTRIYGRRIIFDKIEDNSCLTEKEIMESGKASINEVKYYVGDGVYGYYNAILFDHVVPHLRFTDKHGNRKELSGAHAGSSLNTSSIFGPTCDSLDCILKERKLPLLDVGDWVITDAFGAYTYAAATEFNGIPHVSVVCCIEE,train_WT_idx003951,nad+ +train_WT_idx003952,train,NCCC[C@H](N)C(=O)O,MRKEPYDFPLDDYISREEFNKIKKFSRDKETPFLIVDLQKIERSYDELVEHMPFAKIHYAVKANPLDKVVLALKRKGSNFDVATIYELDQLIRLGVEPERISYGNTIKKEKDIAYAYDNGVRLFVTDSESDLKKLARRAPGSRVFFRILTESDGADWPLSRKFGSHPDLIYKLILKAEKLGLEPYGLSFHVGSQQRDIGQWDNAIAKCKYLFEAVAEKGIHLKMINLGGGFPAKYQSQAHDLETYAHEIRRFLHEDFGEELPEILIEPGRSLVADAGIIVSEVIMIAKKARFNQYKWVYLDIGKFGGLIETLDECIKYPIFCDKKGCAEEVILAGPTCDSMDILYEHHKYSFPHTMRDGNRVYIFTTGAYTQSYSSICFNGFPPLKAYVI,train_WT_idx003952,nadp+ +train_WT_idx003953,train,NCCC[C@H](N)C(=O)O,MSIKVEDYFAPETFQRMKAFADKQETPFVVIDKQTIADAYDQLTDCFPFARIYYAVKANPATEITELLRDKGSNFDIASIYELDKVMKTGVGPERISYGNTIKKSKDIRYFYEKGVRLFATDSEADLRNIAKAAPGAKVYVRILTEGSTTADWPLSRKFGCQTDMAMDLLILARQLGLEPYGISFHVGSQQRDISVWDAAIAKVKVIFERLKEEDGIVLKMINMGGGFPANYITKTNDLETYAEEIIRFLKEDFGDDLPEIILEPGRSLIANAGILVSEVVLVARKSRTAVERWVYADVGKFSGLIETMDESIKFPIWTEKQGEMEEVVIAGPTCDSADIMYEHYKYGLPLNLASGDRLYWLSTGAYTTSYSAVEFNGFPPLKAFYL,train_WT_idx003953,nadp+ +train_WT_idx003955,train,NCCC[C@H](N)C(=O)O,MMEYWIRRALEVVKTPFLLFDLSVVEKKYLEMKAALKKADIYYAVKANSHPRIISLLARLGSNFDVASKGEIEKLLALGVDGKRMSFGNTIKREEDIAFAYKNGIRLFAVDSEMEVEKVAINAPGSFVFVRVETDGADADWPLSRKFGTNPEHALQLLSYASKMKLIPAGLSFHVGSQNLNPESWKKAIEIAGRVFKKAMRSGLNLFLLNVGGGFPVQHTKPIPSMEEIGKAIEEAIDENLWFVHNLKVIAEPGRYMVGEAGWLVTKVLLKSERSGEKWVYIDAGVFHGLAETIQNFEYEIRVLGKEREELEEYHLAGPTCDSVDVIYDRIFLPKSITLNDLVCFINAGAYTVEYNTRFNGIEPPKMVFIEELTEISIEEKIKTRVLD,train_WT_idx003955,nadp+ +train_WT_idx003956,train,NCCC[C@H](N)C(=O)O,MTKVVNYGEVQYGFAKRYFEEFLSERKGRIEKLLKPEKTPVLLMDIQGVKKKYLEVKYHFPEFNVYYAVKANDDESVIRALVEVGAGFEVASSQELEKVLRLGGKIEKVISSNPVKPPEFIEFAYQKGVRTFAVDSITEVKKIKDIAPRSKVYVRIAVPNEGSDWPLSRKFGVSVEEAVEILEYANDLGLVPYGITFHVGSQCNNLRNWFIAVKLSAQLWEKARAKGLKLQMLNMGGGIPVRYNYEALSVEDIAYYVKGLMRKYFPVQPYELQIEPGRGIVGDQGIMVTKVIGKAKRGSENWLYIDTGVFNGLAEALGGIRYPFFLEREGELKEWTIGGVSCDSMDVVAKNVYLPEPEVGDYLYILSAGAYTTVYASNFNGFPKPEVVPF,train_WT_idx003956,nad+ +train_WT_idx003957,train,NCCCC[C@H](N)C(=O)O,MDIVVNDDLSCRFLEGFNTRDALCKKISMNTCDEGDPFFVADLGDIVRKHETWKKCLPRVTPFYAVKCNDDWRVLGTLAALGTGFDCASNTEIQRVRGIGVPPEKIIYANPCKQISHIRYARDSGVDVMTFDCVDELEKVAKTHPKAKMVLRISTDDSLARCRLSVKFGAKVEDCRFILEQAKKLNIDVTGVSFHVGSGSTDASTFAQAISDSRFVFDMGTELGFNMHILDIGGGFPGTRDAPLKFEEIAGVINNALEKHFPPDLKLTIVAEPGRYYVASAFTLAVNVIAKKVTPGVQTDVGAHAESNAQSFMYYVNDGVYGSFNCILYDHAVVRPLPQREPIPNEKLYPSSVWGPTCDGLDQIVERYYLPEMQVGEWLLFEDMGAYTVVGTSSFNGFQSPTIYYVVSGLPDHVVRELKSQKS,train_WT_idx003957,nad+ +train_WT_idx003958,train,Cc1ncc(COP(=O)(O)O)c(C=O)c1O,MSSFTKDEFDCHILDEGFTAKDILDQKINEVSSSDDKDAFYVADLGDILKKHLRWLKALPRVTPFYAVKCNDSRAIVSTLAAIGTGFDCASKTEIQLVQGLGVPAERVIYANPCKQVSQIKYAASNGVQMMTFDSEIELMKVARAHPKAKLVLRIATDDSKAVCRLSVKFGATLKTSRLLLERAKELNIDVIGVSFHVGSGCTDPETFVQAVSDARCVFDMATEVGFSMHLLDIGGGFPGSEDTKLKFEEITSVINPALDKYFPSDSGVRIIAEPGRYYVASAFTLAVNIIAKKTVWKEQPGSDDEDESNEQTFMYYVNDGVYGSFNCILYDHAHVKALLQKRPKPDEKYYSSSIWGPTCDGLDRIVERCNLPEMHVGDWMLFENMGAYTVAAASTFNGFQRPNIYYVMSRPMWQLMKQIQSHGFPPEVEEQDDGTLPMSCAQESGMDRHPAACASARINV,train_WT_idx003958,nad+ +train_WT_idx003959,train,NCCCC[C@H](N)C(=O)O,MGDHDVALCHVSRYNHANYWAFVPLPTVSDDTGCDSLHHDSASERIRMAPPASASKAGAAEERLHPYERRLLDQYQIHLQPANRNPLSRADSAAGREETAQTPAQVQMVPVVAVADSTSDQHASVASSQDLVDLFFLEGSQAVDGLCFSPYPIYGWRTAEERRAAVCEVFKTYNVVTRLPASPAALAAAQRRYSRHRHSAIAPINKSAIETREQYWRRLSNLYTQKGVKDAASAADAAATTATNGAVPAAPAYEPEDPFYIIDLGRVVEQMARWRHELPMVRPYFAVKSNPQPAVLEVLSALGAGFDCASKEEIHMVLGRQLVASPDDIIFANPCKQLGDLREAQACGVTYVTVDNPLEMEKISRLMPSAHAIIRIKTNDSKAQCSFSTKFGAPLEDVEGLLEAARQFNVTVCGVSFHVGSGNDDQSAYVSAVRDAYQVFQQAVQYGFKCTILDIGGGFPGTEVVEGSGNTSFEAIARTIRPVLAELFGGGDVTIISEPGRYFTAASHALLMNVFASRTLRLSDVEVSRQAFQSVVSMDEPEEYQYYVNDGLYHSFNCILFDHAHPTLLLLNDGDGADGVESGTEAAAVCSEEEGETSLSGPLANDPLFMSAWDRRRSFARRPLRITTIFGPTCDSMDCILKKQPFPEMKLGDWLLVPDMGSYTTAAAGFFNGFATRRLEWVSSVDLCARPRPVYTREGNTLRCVSE,train_WT_idx003959,nad+ 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+train_WT_idx003961,train,N=C(N)NCCC[C@H](N)C(=O)O,MGDHDVALCHVSRYNHANYWAFVPLPTVSDDTGCDSLHHDSASERIRMAPPASASKAGAAEERLHPYERRLLDQYQIHLQPANRNPLSRADSAAGREETAQTPAQVQMVPVVAVADSTSDQHASVASSQDLVDLFFLEGSQAVDGLCFSPYPIYGWRTAEERRAAVCEVFKTYNVVTRLPASPAALAAAQRRYSRHRHSAIAPINKSAIETREQYWRRLSNLYTQKGVKDAASAADAAATTATNGAVPAAPAYEPEDPFYIIDLGRVVEQMARWRHELPMVRPYFAVKSNPQPAVLEVLSALGAGFDCASKEEIHMVLGRQLVASPDDIIFANPCKQLGDLREAQACGVTYVTVDNPLEMEKISRLMPSAHAIIRIKTNDSKAQCSFSTKFGAPLEDVEGLLEAARQFNVTVCGVSFHVGSGNDDQSAYVSAVRDAYQVFQQAVQYGFKCTILDIGGGFPGTEVVEGSGNTSFEAIARTIRPVLAELFGGGDVTIISEPGRYFTAASHALLMNVFASRTLRLSDVEVSRQAFQSVVSMDEPEEYQYYVNDGLYHSFNCILFDHAHPTLLLLNDGDGADGVESGTEAAAVCSEEEGETSLSGPLANDPLFMSAWDRRRSFARRPLRITTIFGPTCDSMDCILKKQPFPEMKLGDWLLVPDMGSYTTAAAGFFNGFATRRLEWVSSVDLCARPRPVYTREGNTLRCVSE,train_WT_idx003961,acetaldehyde +train_WT_idx003963,train,NCCCC[C@H](N)C(=O)O,MRKEPYDFPLDDYISREEFNKIKKFSRDKETPFLIVDLQKIERSYDELVEHMPFAKIHYAVKANPLDKVVLALKRKGSNFDVATIYELDQLIRLGVEPERISYGNTIKKEKDIAYAYDNGVRLFVTDSESDLKKLARRAPGSRVFFRILTESDGADWPLSRKFGSHPDLIYKLILKAEKLGLEPYGLSFHVGSQQRDIGQWDNAIAKCKYLFEAVAEKGIHLKMINLGGGFPAKYQSQAHDLETYAHEIRRFLHEDFGEELPEILIEPGRSLVADAGIIVSEVIMIAKKARFNQYKWVYLDIGKFGGLIETLDECIKYPIFCDKKGCAEEVILAGPTCDSMDILYEHHKYSFPHTMRDGNRVYIFTTGAYTQSYSSICFNGFPPLKAYVI,train_WT_idx003963,acetaldehyde +train_WT_idx003964,train,NCCCC[C@H](N)C(=O)O,MSIKVEDYFAPETFQRMKAFADKQETPFVVIDKQTIADAYDQLTDCFPFARIYYAVKANPATEITELLRDKGSNFDIASIYELDKVMKTGVGPERISYGNTIKKSKDIRYFYEKGVRLFATDSEADLRNIAKAAPGAKVYVRILTEGSTTADWPLSRKFGCQTDMAMDLLILARQLGLEPYGISFHVGSQQRDISVWDAAIAKVKVIFERLKEEDGIVLKMINMGGGFPANYITKTNDLETYAEEIIRFLKEDFGDDLPEIILEPGRSLIANAGILVSEVVLVARKSRTAVERWVYADVGKFSGLIETMDESIKFPIWTEKQGEMEEVVIAGPTCDSADIMYEHYKYGLPLNLASGDRLYWLSTGAYTTSYSAVEFNGFPPLKAFYL,train_WT_idx003964,acetaldehyde 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+train_WT_idx004084,train,CCC=O,MKLEGKKVTVHDMTLRDGMHPKRHQMTLEQMKSIACGLDAAGIPLIEVTHGDGLGGSSVNYGFPAHSDEEYLGAVIPLMKQAKVSALLLPGIGTVEHLKMAKDLGVNTIRVATHCTEADVSEQHITQSRKLGLDTVGFLMMAHMASPEKLVSQALLMQGYGANCIYVTDSAGYMLPDDVKARLSAVRAALKPETELGFHGHHNLAMGVANSIAAIEAGATRIDAAAAGLGAGAGNTPMEVFIAVCARMGIETGVDVFKIQDVAEDLVVPIMDHVIRIDRDSLTLGYAGVYSSFLLFAKRASAKYGVPARDILVELGRRGMVGGQEDMIEDTAMTMARERGLTLTAA,train_WT_idx004084,4-hydroxy-3-methylbenzaldehyde +train_WT_idx004086,train,CC(O)CC(=O)C(=O)[O-],MSWDLSTAKPPVVVDTTLRDGSHAHRHQYTVEEARAIAQALDEAGVYAIEVSHGDGLGGSSLQYGFSRTDEMELIRAVRETVRRAKVAALLLPGIGTRKELKEAVEAGIQMVRIATQCTEADISEQHFGMAKEMGLEAVGFLMMSHMRPPEFLAEQARLMEGYGADVVYIVDSAGAMLPEDAYARVKALKEALSRAKVGFHAHNNLGLAIGNTLAALAAGADWVDATLRGYGAGAGNAPLEVLAAVLDKAGLNPGLDVFKLLDAAEYVMGPILHFQPYPDRDSVAIGYAGVYSTFLLHAKRIGKELGVDPLAILLELGRRQAVAGQEDWILRVALELKEKEAGALAD,train_WT_idx004086,o2 +train_WT_idx004087,train,[Co+2],MSERVKVAILGSGNIGTDLMYKLLKNPGHMELVAVVGIDPKSEGLARARALGLEASHEGIAYILERPEIKIVFDATSAKAHVRHAKLLREAGKIAIDLTPAARGPYVVPPVNLKEHLDKDNVNLITCGGQATIPLVYAVHRVAPVLYAEMVSTVASRSAGPGTRQNIDEFTFTTARGLEAIGGAKKGKAIIILNPAEPPILMTNTVRCIPEDEGFDREAVVASVRAMEREVQAYVPGYRLKADPVFERLPTPWGERTVVSMLLEVEGAGDYLPKYAGNLDIMTASARRVGEVFAQHLLGKPVEEVVA,train_WT_idx004087,oxalate +train_WT_idx004088,train,[Mn+2],MSERVKVAILGSGNIGTDLMYKLLKNPGHMELVAVVGIDPKSEGLARARALGLEASHEGIAYILERPEIKIVFDATSAKAHVRHAKLLREAGKIAIDLTPAARGPYVVPPVNLKEHLDKDNVNLITCGGQATIPLVYAVHRVAPVLYAEMVSTVASRSAGPGTRQNIDEFTFTTARGLEAIGGAKKGKAIIILNPAEPPILMTNTVRCIPEDEGFDREAVVASVRAMEREVQAYVPGYRLKADPVFERLPTPWGERTVVSMLLEVEGAGDYLPKYAGNLDIMTASARRVGEVFAQHLLGKPVEEVVA,train_WT_idx004088,pyruvate +train_WT_idx004090,train,O=C(O)c1ccc(O)cc1,MSHPALTQLRALRYCKEIPALDPQLLDWLLLEDSMTKRFEQQGKTVSVTMIREGFVEQNEIPEELPLLPKESRYWLREILLCADGEPWLAGRTVVPVSTLSGPELALQKLGKTPLGRYLFTSSTLTRDFIEIGRDAGLWGRRSRLRLSGKPLLLTELFLPASPLY,train_WT_idx004090,pyruvate +train_WT_idx004091,train,C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O,MSHPALTQLRALRYCKEIPALDPQLLDWLLLEDSMTKRFEQQGKTVSVTMIREGFVEQNEIPEELPLLPKESRYWLREILLCADGEPWLAGRTVVPVSTLSGPELALQKLGKTPLGRYLFTSSTLTRDFIEIGRDAGLWGRRSRLRLSGKPLLLTELFLPASPLY,train_WT_idx004091,pyruvate +train_WT_idx004092,train,CCC(O)CC(=O)C(=O)[O-],MSWDLSTAKPPVVVDTTLRDGSHAHRHQYTVEEARAIAQALDEAGVYAIEVSHGDGLGGSSLQYGFSRTDEMELIRAVRETVRRAKVAALLLPGIGTRKELKEAVEAGIQMVRIATQCTEADISEQHFGMAKEMGLEAVGFLMMSHMRPPEFLAEQARLMEGYGADVVYIVDSAGAMLPEDAYARVKALKEALSRAKVGFHAHNNLGLAIGNTLAALAAGADWVDATLRGYGAGAGNAPLEVLAAVLDKAGLNPGLDVFKLLDAAEYVMGPILHFQPYPDRDSVAIGYAGVYSTFLLHAKRIGKELGVDPLAILLELGRRQAVAGQEDWILRVALELKEKEAGALAD,train_WT_idx004092,pyruvate +train_WT_idx004094,train,N[C@@H](CSc1ccccc1[N+](=O)[O-])C(=O)O,MAKRIVEPFRIKMVEKIRVPSREEREAALKEAGYNPFLLPSSAVYIDLLTDSGTNAMSDHQWAAMITGDEAYAGSRNYYDLKDKAKELFNYDYIIPAHQGRGAENILFPVLLKYKQKEGKAKNPVFISNFHFDTTAAHVELNGCKAINIVTEKAFDSETYDDWKGDFDIKKLKENIAQHGADNIVAIVSTVTCNSAGGQPVSMSNLKEVYEIAKQHGIFVVMDSARFCENAYFIKARDPKYKNATIKEVIFDMYKYADALTMSAKKDPLLNIGGLVAIRDNEEIFTLARQRCVPMEGFVTYGGLAGRDMAAMVQGLEEGTEEEYLHYRIGQVKYLGDRLREAGIPIQYPTGGHAVFVDCKKLVPQIPGDQFPAQAVINALYLESGVRAVEIGSFLLGRDPATGEQKHADMEFMRLTIARRVYTNDHMDYIADALIGLKEKFATLKGLEFEYEPPVLRHFTARLKPIE,train_WT_idx004094,4-methyl-2-oxopentanoate +train_WT_idx004096,train,NC(CC1C(O)=Nc2ccccc21)C(=O)O,MAKRIVEPFRIKMVEKIRVPSREEREAALKEAGYNPFLLPSSAVYIDLLTDSGTNAMSDHQWAAMITGDEAYAGSRNYYDLKDKAKELFNYDYIIPAHQGRGAENILFPVLLKYKQKEGKAKNPVFISNFHFDTTAAHVELNGCKAINIVTEKAFDSETYDDWKGDFDIKKLKENIAQHGADNIVAIVSTVTCNSAGGQPVSMSNLKEVYEIAKQHGIFVVMDSARFCENAYFIKARDPKYKNATIKEVIFDMYKYADALTMSAKKDPLLNIGGLVAIRDNEEIFTLARQRCVPMEGFVTYGGLAGRDMAAMVQGLEEGTEEEYLHYRIGQVKYLGDRLREAGIPIQYPTGGHAVFVDCKKLVPQIPGDQFPAQAVINALYLESGVRAVEIGSFLLGRDPATGEQKHADMEFMRLTIARRVYTNDHMDYIADALIGLKEKFATLKGLEFEYEPPVLRHFTARLKPIE,train_WT_idx004096,"1,4-benzoquinone" +train_WT_idx004097,train,CSCC[C@H](N)C(=O)O,MAKRIVEPFRIKMVEKIRVPSREEREAALKEAGYNPFLLPSSAVYIDLLTDSGTNAMSDHQWAAMITGDEAYAGSRNYYDLKDKAKELFNYDYIIPAHQGRGAENILFPVLLKYKQKEGKAKNPVFISNFHFDTTAAHVELNGCKAINIVTEKAFDSETYDDWKGDFDIKKLKENIAQHGADNIVAIVSTVTCNSAGGQPVSMSNLKEVYEIAKQHGIFVVMDSARFCENAYFIKARDPKYKNATIKEVIFDMYKYADALTMSAKKDPLLNIGGLVAIRDNEEIFTLARQRCVPMEGFVTYGGLAGRDMAAMVQGLEEGTEEEYLHYRIGQVKYLGDRLREAGIPIQYPTGGHAVFVDCKKLVPQIPGDQFPAQAVINALYLESGVRAVEIGSFLLGRDPATGEQKHADMEFMRLTIARRVYTNDHMDYIADALIGLKEKFATLKGLEFEYEPPVLRHFTARLKPIE,train_WT_idx004097,"1,4-benzoquinone" +train_WT_idx004098,train,N[C@@H](Cc1ccccc1)C(=O)O,MAKRIVEPFRIKMVEKIRVPSREEREAALKEAGYNPFLLPSSAVYIDLLTDSGTNAMSDHQWAAMITGDEAYAGSRNYYDLKDKAKELFNYDYIIPAHQGRGAENILFPVLLKYKQKEGKAKNPVFISNFHFDTTAAHVELNGCKAINIVTEKAFDSETYDDWKGDFDIKKLKENIAQHGADNIVAIVSTVTCNSAGGQPVSMSNLKEVYEIAKQHGIFVVMDSARFCENAYFIKARDPKYKNATIKEVIFDMYKYADALTMSAKKDPLLNIGGLVAIRDNEEIFTLARQRCVPMEGFVTYGGLAGRDMAAMVQGLEEGTEEEYLHYRIGQVKYLGDRLREAGIPIQYPTGGHAVFVDCKKLVPQIPGDQFPAQAVINALYLESGVRAVEIGSFLLGRDPATGEQKHADMEFMRLTIARRVYTNDHMDYIADALIGLKEKFATLKGLEFEYEPPVLRHFTARLKPIE,train_WT_idx004098,"1,4-benzoquinone" +train_WT_idx004101,train,O=C=O,MSTINGCLTSISPSRTQLKNTSTLRPTFIANSRVNPSSSVPPSLIRNQPVFAAPAPIITPTLKEDMAYEEAIAALKKLLSEKGELENEAASKVAQITSELADGGTPSASYPVQRIKEGFIKFKKEKYEKNPALYGELSKGQAPKFMVFACSDSRVCPSHVLDFQPGEAFMVRNIANMVPVFDKDKYAGVGAAIEYAVLHLKVENIVVIGHSACGGIKGLMSFPDAGPTTTDFIEDWVKICLPAKHKVLAEHGNATFAEQCTHCEKEAVNVSLGNLLTYPFVRDGLVKKTLALQGGYYDFVNGSFELWGLEYGLSPSQSV,train_WT_idx004101,butanal +train_WT_idx004102,train,O=S(=O)([O-])[O-],MSTINGCLTSISPSRTQLKNTSTLRPTFIANSRVNPSSSVPPSLIRNQPVFAAPAPIITPTLKEDMAYEEAIAALKKLLSEKGELENEAASKVAQITSELADGGTPSASYPVQRIKEGFIKFKKEKYEKNPALYGELSKGQAPKFMVFACSDSRVCPSHVLDFQPGEAFMVRNIANMVPVFDKDKYAGVGAAIEYAVLHLKVENIVVIGHSACGGIKGLMSFPDAGPTTTDFIEDWVKICLPAKHKVLAEHGNATFAEQCTHCEKEAVNVSLGNLLTYPFVRDGLVKKTLALQGGYYDFVNGSFELWGLEYGLSPSQSV,train_WT_idx004102,nad+ +train_WT_idx004103,train,O=C=O,MWALDFLLSFLLIQLAAQVDSSGTWCYDSQDPKCGPAHWKELAPACGGPTQSPINIDLRLVQRDYTLKPFIFQGYDSAPQDPWVLENDGHTVLLRVNSCQQNCPAIRGAGLPSPEYRLLQLHFHWGSPGHQGSEHSLDEKHGSMEMHMVHMNTKYQSMEDARSQPDGFAILAVLLVEEDRDNTNFSAIVSGLKNLSSPGVAVNLTSTFALASLLPSALRLLRYYRYSGSLTTPGCEPAVLWTVFENTVPIGHAQVVQFQAVLQTGPPGLHPRPLTSNFRPQQPLGGRRISASPEASVRSSVSTLPCLHLALVGLGVGLRLWQGP,train_WT_idx004103,nad+ 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+train_WT_idx004149,train,[Zn+2],MTDLIQRPRRLRKSPALRAMFEETTLSLNDLVLPIFVEEEIDDYKAVEAMPGVMRIPEKHLAREIERIANAGIRSVMTFGISHHTDETGSDAWREDGLVARMSRICKQTVPEMIVMSDTCFCEYTSHGHCGVLCEHGVDNDATLENLGKQAVVAAAAGADFIAPSAAMDGQVQAIRQALDAAGFKDTAIMSYSTKFASSFYGPFREAAGSALKGDRKSYQMNPMNRREAIRESLLDEAQGADCLMVKPAGAYLDIVRELRERTELPIGAYQVSGEYAMIKFAALAGAIDEEKVVLESLGSIKRAGADLIFSYFALDLAEKKILR,train_WT_idx004149,nadph +train_WT_idx004150,train,CC(C)C(O)(CC(=O)O)C(=O)O,MRSIIKGRVWKFGNNVDTDAILPARYLVYTKPEELAQFVMTGADPDFPKKVKPGDIIVGGKNFGCGSSREHAPLGLKGAGISCVIAESFARIFYRNAINVGLPLIECKGISEKVNEGDELEVNLETGEIKNLTTGEVLKGQKLPEFMMEILEAGGLMPYLKKKMAESQ,train_WT_idx004150,dihydroxyacetone 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+train_WT_idx004196,train,CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O,MDSPTTQRPNMEIGRAFVNYHPSIWGEHFIAASPDVMRLDAHKGRGEELKEVVRNMFSTVNDPLLKMNLIDAIQRLGVAYHFEMEIDKALGQMYDDHINGKDDGFDLQTLALQFRLLRQQGYNVSSGVFAKFKDDEGNFSSILSKDTHGLLSLYEAAFLGTHGDDILDEAITFTTVHLKSTLPHVSAPLTKLVELALEIPLHRRMERLQTRFYISIYEEDRERNDVLLEFSKLEFLRLQSLHQRELRDISLWWKEMDLLAKLPFTRDRVLEGYFWTVGVYFEPHYSRARMIMTKMIAFATVMDDTYDVYGTLEELELLTATIERWNRGDMDQLPDYMKVIFIALLDGVDATEDDLTGEGKSYRIYYLKEAVKDLAKAYLAEARWVSSGYVPTSEEYMKVALISAVYPMLFVAFLIGMDEVVTKEVLEWAIHMPTMLRTCSIVARLMDDIPSNKLEQERKHVSSSVECYMKEHGTSYHESIQKLREMVASGWKDINKECLKPTPVPTAVINVILNFTRVLEIIYQHRDGYTDASVETKEHIASLFVDPIPL,train_WT_idx004196,protoporphyrinogen ix +train_WT_idx004197,train,[Mg+2],MALKVLSVATQMAIPSNLTTCLQPSHFKSSPKLLSSTNSSSRSRLRVYCSSSQLTTERRSGNYNPSRWDVNFIQSLLSDYKEDKHVIRASELVTLVKMELEKETDQIRQLELIDDLQRMGLSDHFQNEFKEILSSIYLDHHYYKNPFPKEERDLYSTSLAFRLLREHGFQVAQEVFDSFKNEEGEFKESLSDDTRGLLQLYEASFLLTEGETTLESAREFATKFLEEKVNEGGVDGDLLTRIAYSLDIPLHWRIKRPNAPVWIEWYRKRPDMNPVVLELAILDLNIVQAQFQEELKESFRWWRNTGFVEKLPFARDRLVECYFWNTGIIEPRQHASARIMMGKVNALITVIDDIYDVYGTLEELEQFTDLIRRWDINSIDQLPDYMQLCFLALNNFVDDTSYDVMKEKGVNVIPYLRQSWVDLADKYMVEARWFYGGHKPSLEEYLENSWQSISGPCMLTHIFFRVTDSFTKETVDSLYKYHDLVRWSSFVLRLADDLGTSVEEVSRGDVPKSLQCYMSDYNASEAEARKHVKWLIAEVWKKMNAERVSKDSPFGKDFIGCAVDLGRMAQLMYHNGDGHGTQHPIIHQQMTRTLFEPFA,train_WT_idx004197,protoporphyrinogen ix 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mode 100644 index 00000000..7a662c18 --- /dev/null +++ b/models/CatRange/benchmarks/retrained_comparators/runs/realkcat_kcat_esmc_fold5/catpred_input_test.csv @@ -0,0 +1,2354 @@ +pair_id,split,SMILES,sequence,pdbpath,substrate_name 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+test_WT_idx013233,test,O=C(O)/C=C/c1ccccc1,MAPSLDSISHSFANGVASAKQAVNGASTNLAVAGSHLPTTQVTQVDIVEKMLAAPTDSTLELDGYSLNLGDVVSAARKGRPVRVKDSDEIRSKIDKSVEFLRSQLSMSVYGVTTGFGGSADTRTEDAISLQKALLEHQLCGVLPSSFDSFRLGRGLENSLPLEVVRGAMTIRVNSLTRGHSAVRLVVLEALTNFLNHGITPIVPLRGTISASGDLSPLSYIAAAISGHPDSKVHVVHEGKEKILYAREAMALFNLEPVVLGPKEGLGLVNGTAVSASMATLALHDAHMLSLLSQSLTAMTVEAMVGHAGSFHPFLHDVTRPHPTQIEVAGNIRKLLEGSRFAVHHEEEVKVKDDEGILRQDRYPLRTSPQWLGPLVSDLIHAHAVLTIEAGQSTTDNPLIDVENKTSHHGGNFQAAAVANTMEKTRLGLAQIGKLNFTQLTEMLNAGMNRGLPSCLAAEDPSLSYHCKGLDIAAAAYTSELGHLANPVTTHVQPAEMANQAVNSLALISARRTTESNDVLSLLLATHLYCVLQAIDLRAIEFEFKKQFGPAIVSLIDQHFGSAMTGSNLRDELVEKVNKTLAKRLEQTNSYDLVPRWHDAFSFAAGTVVEVLSSTSLSLAAVNAWKVAAAESAISLTRQVRETFWSAASTSSPALSYLSPRTQILYAFVREELGVKARRGDVFLGKQEVTIGSNVSKIYEAIKSGRINNVLLKMLA,test_WT_idx013233,daidzein 7-o-glucoside 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+test_WT_idx003112,test,Cc1ncc(COP(=O)(O)O)c(CN)c1O,MARCERLRGAALRDVLGRAQGVLFDCDGVLWNGERAVPGAPELLERLARAGKAALFVSNNSRRARPELALRFARLGFGGLRAEQLFSSALCAARLLRQRLPGPPDAPGAVFVLGGEGLRAELRAAGLRLAGDPSAGDGAAPRVRAVLVGYDEHFSFAKLREACAHLRDPECLLVATDRDPWHPLSDGSRTPGTGSLAAAVETASGRQALVVGKPSPYMFECITENFSIDPARTLMVGDRLETDILFGHRCGMTTVLTLTGVSRLEEAQAYLAAGQHDLVPHYYVESIADLTEGLED,test_WT_idx003112,h2o2 +test_WT_idx000788,test,O=C(O)CC[C@@H](O)C(=O)O,MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM,test_WT_idx000788,nadph +test_WT_idx002638,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MNNHFKCIGIVGHPRHPTALTTHEMLYRWLCTKGYEVIVEQQIAHELQLKNVKTGTLAEIGQLADLAVVVGGDGNMLGAARTLARYDIKVIGINRGNLGFLTDLDPDNAQQQLADVLEGHYISEKRFLLEAQVCQQDCQKRISTAINEVVLHPGKVAHMIEFEVYIDEIFAFSQRSDGLIISTPTGSTAYSLSAGGPILTPSLDAITLVPMFPHTLSARPLVINSSSTIRLRFSHRRNDLEISCDSQIALPIQEGEDVLIRRCDYHLNLIHPKDYSYFNTLSTKLGWSKKLF,test_WT_idx002638,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +test_MD_idx006587,test,COC(=O)c1cc(O)c(O)c(O)c1,MSNRLIFDADWLVPEQVQVAGQAIQYYAARNIQYVQHPVAAIQVLNVFVPAAYLHGSSVNGYQRATAPILMPNTVGGYLPGPADDPQRVTWPTNAGTIQQALKRGYVVVAAGIRGRTTVDKSGQRVGQAPAFIVDMKAAIRYVKYNQGRLPGDANRIITNGTSAGGATSALAGASGNSAYFEPALTALGAAPATDDIFAVSAYCPIHNLEHADMAYEWQFNGINDWHRYQPVAGTTKNGRPKFEPVSGQLTVEEQALSLALKAQFSTYLNQLKLTASDGTHLTLNEAGMGSFRDVVRQLLISSAQTAFDQGTDIHKYAGFVVTGNQVTDLDLSAYLKSLTRMKAVPAFDQLDLTSPENNLFGDATAKAKHFTALAQTRSTVTAQLADAELIQAINPLSYLTTTSSQVAKHWRIRHGAADRATSFAIPIILAIMLENHGYGIDFALPWDIPHSGDYDLGDLFSWIDGLCQ,test_MD_idx006587,n-hexanoyl-l-homoserine lactone +test_MD_idx002124,test,O=C(O)CCC(=O)C1=CC=C[C@@H](O)[C@@H]1C(=O)O,MRTVKVFEEAWPLHTPFVLARGSRSEARVVVVELEEEGIKGTGECTPYPRYGESDASVMAQIMSVVPQLEKGLTREELQKILPAGAARNALDCALWDLAARRQQQSLADLIGITLPETVITAQTVVIGTPDQMANSASTLWQAGAKLLKVKLDNHLISERMVAIRTAVPDATLIVDANESWRAEGLAARCQLLADLGVAMLEQPLPAQDDAALENFIHPLPICADESCHTRSNLKALKGRYEMVNIKLDKTGGLTEALALATEARAQGFSLMLGCMLCTSRAISAALPLVPQVSFAGLDGPTWLAVDVEPALQFTTGELHL,test_MD_idx002124,mn2+ +test_MD_idx005322,test,O=C(O)[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,MSVSPAAPASGIRRPCYLVLSAHDFRTPRRANIHFITDQLALRGTTRFFSLRYSRLSRMKGDMRLPLDDTANTVVSHNGVDCYLWRTTVHPFNTRRSWLRPVEDAMFRWYAAHPPKQLLDWMRESDVIVFESGIAVAFIELAKRVNPAAKLVYRASDGLSTINVASYIEREFDRVAPTLDVIALVSPAMAAEVASRDNVFHVGHGVDHNLDQLGDPSPYAEGIHAVAVGSMLFDPEFFVVASKAFPQVTFHVIGSGMGRHPGYGDNVIVYGDMKHAQTIGYIKHARFGIAPYASEQVPVYLADSSMKLLQYDFFGLPAVCPNAVVGPYKSRFGYTPGNADSVIAAITQALEAPRVRYRQCLNWSDTTDRVLDPRAYPETRLYPHPPTAAPQLSSEAALSH,test_MD_idx005322,"1-chloro-2,4-dinitrobenzene" 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+test_MD_idx000172,test,O=C1CO[C@H](CO)[C@@H](O)[C@@H]1O,MNRWGLIGAGTIAREWVIGAIRATGGEVVSMMSTSAERGAAYATENGIGKSVTSVEELVGDPDVDAVYVSTTNELHREQTLAAIRAGKHVLCEKPLAMTLEDAREMVVAAREAGVVLGTNHHLRNAAAHRAMRDAIAEGRIGRPIAARVFHAVYLPPHLQGWRLERPEAGGGVILDITVHDADTLRFVLNDDPAEAVAISHSAGMGKEGVEDGVMGGVRFQSGVIAQFHDAFTTKFAETGFEVHGTEGSLIGRNVMTQKPVGTVTLRNAEGESQLPLDPANLYETALAAFHSAIEGHGQPSATGEDGVWSLATGLAVVKAAATGQAAEIETGL,test_MD_idx000172,nad+ +test_WT_idx008625,test,OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,MNRLRSPQFPSTRARLRSTAVCGTLLAAAAAPALAQSSAAGFPAPTPHTQQAYDPDSSFTMRWTRADVRQIKAQSHTATAADKNSLPAALTMPDIPADFPLINSNVWVWDTWPLSDVKADNLSYKGWEVIFSLTADPHAGYSFDDRHVHARIGFFYRRAGIPASQRPANGGWTYGGHLFPDGTSAKVFGTAPMTQNAEWSGSARLTNGNNLSLYYTALSFNRSAEGGQDITPPIAIITRTDGHIHADDTHVWFDGFDKHDALLEPDGKLYQSREQNTYYSFRDPFVFTDPANPGKTFMVFEGNTGGPRGARTCTEADLGYASNDPYKEDLNAVMNSGATYQKANVGLAVATNKQLTEWKFLPPLLSANCVNDQTERPQIYIKDGKYYLFTISHRPTYAAGVDGPDGVYGFVGNGIRSDFLPLNKGSGLVLGNPTDFDQPIGAPYALDPNQNPRAFQSYSHYVMPGGLVESFIDAVGPRRGGTLAPTVKLNIHGNSTDIDRTYGKGGLGGYGDISATRAAPGQGGANNGQ,test_WT_idx008625,2-dehydro-3-deoxy-d-arabino-heptonate 7-phosphate +test_WT_idx013632,test,O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MKIAIASDHAAFELKEKVKNYLLGKGIEVEDHGTYSEESVDYPDYAKKVVQSILSNEADFGILLCGTGLGMSIAANRYRGIRAALCLFPDMARLARSHNNANILVLPGRLIGAELAFWIVDTFLSTPFDGGRHERRIRKIDEV,test_WT_idx013632,3-fluoropyruvate +test_MD_idx007916,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MAPIIHRNLTAPELVQWALKLEKDTKLSARGALCVLSYAKTGRSPRDKRVVDTDDVHENVDWGSVNVKLSEESFAKVKKRAMDFLNSRDHLFIVDCFAGHDERYRLKVRVITTRPYHALFMYNMLIRPTRQELESFGEPEYTIYNAGEHSADPSVPGVTSTTSVSLNFKTGEEVILGTEAAGEMKKGILTVMFELMPRQGHLCMHASANVGKKGDVTVFFGLSGTGKTTLSADPNRMLIGDDEHVWTDRGVFNIEGGCYAKAIGLNPKTEEEIYNAVRFGAVAENCTLDKVTHEIDFNDESICKNTRVAYPLEHIPGALTHAVAGHPNNVIFLTNDAFGVMPPVARLTPEQAMFWFIMGYTANVPGVEAGSTPVAKPIFSSCFGGPFLVRHATFYGEQLAKKMTEHNARVWLLNTGYAGGRADRGAKRMPLKVTRAVIDAIHDGSLDKEQYCVYPGWGLQIPRGCARVPAQLLDPRKAWKDVKAFNETTKELVAMFQASFQKRFAAKASEALKSAVPKYVETAHL,test_MD_idx007916,"7,8-dihydroneopterin" 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+test_WT_idx009940,test,N=C(NCCCC(N)C(=O)O)NP(=O)(O)O,MGPKTAPTPEIKVPIIWVLGGPGSGKGTQCEKIVAKYGFTHLSSGDLLRNEVASGSPRGKELTAIMERGELVPMEVVLDLLKEAILKCLPSSKGFLIDGYPREKEQGIMFEQKIAPVNIVLFFDASEQTLVDRLLGRAKTSGRVDDNEETIKKRLHTFNTHNDQVVQQYTAKLKKINAERGADEIFTEVQTYLDPLVK,test_WT_idx009940,nad+ +test_MD_idx001730,test,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,MRRSVYLDNTIEFLRGRVYLGAYDYTPEDTDELVFFTVEDAIFYNSFHLDFGPMNIGHLYRFAVIFHEILNDPENANKAVVFYSSASTRQRANAACMLCCYMILVQAWTPHQVLQPLAQVDPPFMPFRDAGYSNADFEITIQDVVYGVWRAKEKGLIDLHSFNLESYEKYQHVEFGDFNVLTPDFIAFASPQEDHPKGYLATKSSHLNQPFKSVLNFFANNNVQLVVRLNSHLYNKKHFEDIGIQHLDLIFEDGTCPDLSIVKNFVGAAETIIKRGGKIAVHCKAGLGRTGCLIGAHLIYTYGFTANECIGFLRFIRPGMVVGPQQHWLYLHQNDFREWKYTTRISLKPSEAIGGLYPLISLEEYRLQKKKLKDDKRVAQNNIEGELRDLTMTPPSNGHGALSARNSSQPSTANNGSNSFKSSAVPQTSPGQPRKGQNGSNTIEDINNNRNPTSHANRKVVIESNNSDDESMQDTNGTSNHYPKVSRKKNDISSASSSRMEDNEPSATNINNAADDTILRQLLPKNRRVTSGRRTTSAAGGIRKISGSIKK,test_MD_idx001730,"1,5-anhydro-d-fructose" 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+test_WT_idx002816,test,[Mg+2],MPFPVTTQGSQQTQPPQKHYGITSPISLAAPKETDCLLTQKLVETLKPFGVFEEEEELQRRILILGKLNNLVKEWIREISESKNLPQSVIENVGGKIFTFGSYRLGVHTKGADIDALCVAPRHVDRSDFFTSFYDKLKLQEEVKDLRAVEEAFVPVIKLCFDGIEIDILFARLALQTIPEDLDLRDDSLLKNLDIRCIRSLNGCRVTDEILHLVPNIDNFRLTLRAIKLWAKRHNIYSNILGFLGGVSWAMLVARTCQLYPNAIASTLVHKFFLVFSKWEWPNPVLLKQPEECNLNLPVWDPRVNPSDRYHLMPIITPAYPQQNSTYNVSVSTRMVMVEEFKQGLAITDEILLSKAEWSKLFEAPNFFQKYKHYIVLLASAPTEKQRLEWVGLVESKIRILVGSLEKNEFITLAHVNPQSFPAPKENPDKEEFRTMWVIGLVFKKTENSENLSVDLTYDIQSFTDTVYRQAINSKMFEVDMKIAAMHVKRKQLHQLLPSHVLQKKKKHSTEGVKLTPLNDSSLDLSMDSDNSMSVPSPTSAMKTSPLNSSGSSQGRNSPAPAVTAASVTNIQATEVSLPQINSSESSGGTSSESIPQTATQPAISSPPKPTVSRVVSSTRLVNPPPRPSGNAAAKIPNPIVGVKRTSSPHKEESPKKTKTEEDETSEDANCLALSGHDKTETKEQLDTETSTTQSETIQTATSLLASQKTSSTDLSDIPALPANPIPVIKNSIKLRLNR,test_WT_idx002816,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +test_MD_idx005689,test,C=C(C)CCOP(=O)(O)OP(=O)(O)O,MEAKIDELINNDPVWSSQNESLISKPYNHILLKPGKNFRLNLIVQINRVMNLPKDQLAIVSQIVELLHNSSLLIDDIEDNAPLRRGQTTSHLIFGVPSTIATANAMYFRAMQLVSQLTTKEPLYHNLITIFNEELINLHRGQGLDIYWRDFLPEIIPTQEMYLNMVMNKTGGLFRLTLRLMEALSPSSHHGHSLVPFINLLGIIYQIRDDYLNLKDFQMSSEKGFAEDITEGKLSFPIVHALNFTKTKGQTEQHNEILRILLLRTSDKDIKLKLIQILEFDTNSLAYTKNFINQLVNMIKNDNENKYLPDLASHSDTATNLHDELLYIIDHLSEL,test_MD_idx005689,atp +test_MD_idx003910,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MKIVLVLYDAGKHAADEEKLYGCTENKLGIANWLKDQGHELITTSDKEGETSELDKHIPDADIIITTPFHPAYITKERLDKAKNLKLVVVAGVGSDHIDLDYINQTGKKISVLEVTGSNVVSVAEHVVMTMLVLVRNFVPAHEQIINHDWEVAAIAKDAYDIEGKTIATIGAGRIGYRVLERLLPFDPKELLYYDYQALPKEAEEKVGARRVENIEELVAQADIVTVNAPLHAGTKGLINKELLSKFKKGAWLVNTARGAICVAEDVAAALESGQLRGYGGDVWFPQPAPKDHPWRDMRNKYGAGNAMTPHYSGTTLDAQTRYAEGTKNILESFFTGKFDYRPQDIILLNGEYVTKAYGKHDKK,test_MD_idx003910,nad+ +test_WT_idx005287,test,C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12,MDPKHQRVTLNDGHSIPVLGFGTYAPDEVPKSEAGEAAKIAIDVGFRHIDTAHAYQNEEEVGLAIRSKIADGTVKREDVFCTTKLWCTFFRPELVRKGLEQSLRKLQLDYVDLYLMHYPIAMKPGEEMFPTDEHGKTISDTVDICATWEAMEKCKDAGLAKSIGVSNFNHKQLEKILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSKDIVLVAYSALGSSRDPKWVDQSSPVLLEDPVIGALAKKHKQSPALIALRYQLQRGVVVLAKSFIEREIKENIKVFGFQLSSEDMKALDGLNQNLRYCPAHFYIGHPHYPFSDEY,test_WT_idx005287,"1-chloro-2,4-dinitrobenzene" +test_WT_idx010971,test,O=[N+]([O-])c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,MTISSAHPETEPKWWKEATIYQIYPASFKDSNNDGWGDMKGIASKLEYIKELGADAIWISPFYDSPQDDMGYDIANYEKVWPTYGTNEDCFALIEKTHKLGMKFITDLVINHCSSEHEWFKESRSSKTNPKRDWFFWRPPKGYDAEGKPIPPNNWRSYFGGSAWTFDEKTQEFYLRLFCSTQPDLNWENEDCRKAIYESAVGYWLDHGVDGFRIDVGSLYSKVAGLPDAPVIDENSKWQPSDPFTMNGPRIHEFHQEMNKFIRNRVKDGREIMTVGEMQHATDETKRLYTSASRHELSELFNFSHTDVGTSPKFRQNLIPYELKDWKVALAELFRYVNGTDCWSTIYLENHDQPRSITRFGDDSPKNRVISGKLLSVLLVSLSGTLYVYQGQELGEINFKNWPIEKYEDVEVRNNYDAIKEEHGENSKEMKRFLEAIALISRDHARTPMQWSREEPNAGFSGPNAKPWFYLNESFREGINAEDESKDPNSVLNFWKEALRFRKAHKDITVYGYDFEFIDLDNKKLFSFTKKYDNKTLFAALNFSSDSIDFTIPNNSSSFKLEFGNYPRSEVDASSRTLKPWEGRIYISE,test_WT_idx010971,"hexane-1,6-diol" +test_MD_idx000884,test,[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+3],STPAITLENPDIKYPLRLIDKEVVNHDTRRFRFALPSPEHILGLPVGQAIYLSARIDGNLVIRPYTPVSSDDDKGFVDLVIKVYFKDTHPKFPAGGKMSQYLESMKIGDTIEFRGPNGLLVYQGKGKFAIRPDKKSSPVIKTVKSVGMIAGGTGITPMLQVIRAIMKDPDDHTVCHLLFANQTEKDILLRPELEELRNEHSARFKLWYTVDRAPEAWDYSQGFVNEEMIRDHLPPPEEEPLVLMCGPPPMIQYACLPNLERVGHPKERCFAF,test_MD_idx000884,nadph +test_WT_idx010713,test,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1cc([O-])cc([O-])c1,MIWKRKITLEALNAMGEGNMVGFLDIRFEHIGDDTLEATMPVDSRTKQPFGLLHGGASVVLAESIGSVAGYLCTEGEQKVVGLEINANHVRSAREGRVRGVCKPLHLGSRHQVWQIEIFDEKGRLCCSSRLTTAIL,test_WT_idx010713,1-acenaphthenol +test_MD_idx009266,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MQLTKGLEVEIYTGKKTGEIVGLSDRIVRDLSGFVREPDSRNVEYTTPPLNSYDRLLCGILQPRRQLRHYLSQLGEDYTLIPGSCLALGGTDTFYRSDPQNPYHTYIEQTYSTQVVTASIAINIGIPDVEELIRACRLVRMEAPLYLALSASSPFLNGQVTGYHSSRWQMFPKTPQEVPLFTSHGHFVQWTEEQLTLGTMQNVRHLWSAVRPNGDNRPHNLNRLELRICDLVTNPLSLLAIVALLEARLQQMLADPTLDPLQQSQLTPSELLALADQNEISAAVSSLDSTLHHWRDGRAIAAREWIEELYQSVQLEAKYQGFACFLPPLRKILREGNQAQQWLTQYEQGKTPQTIVQEAILQTEMEEAILAQDLCLPLSKARDEILSLV,test_MD_idx009266,l-arginine +test_MD_idx009086,test,NCCCC[C@H](N)C(=O)O,MKTAHWADFYAEKIKKEKGPKNLYTVASGISPSGTVHIGNFREVISVDLVARALRDSGSKVRFIYSWDNYDVFRKVPKNMPEQELLTTYLRQAITRVPDTRSHKTSYARANEIEFEKYLPVVGINPEFIDQSKQYTSNAYASQIKFALDHKKELSEALNEYRTSKLEENWYPISVFCTKCNRDTTTVNNYDNHYSVEYSCECGNQESLDIRTTWAIKLPWRIDWPMRWKYEKVDFEPAGKDHHSSGGSFDTSKNIVKIFQGSPPVTFQYDFISIKGRGGKISSSSGDVISLKDVLEVYTPEVTRFLFAATKPNTEFSISFDLDVIKIYEDYDKFERIYYGVEDVKEEKKRAFKRIYELSQPYMPSKRIPYQVGFRHLSVISQIFENNINKILNYLKNVQEDQKDKLINKINCAINWIRDFAPEDFKFSLRSKFDNMEILEENSKKAINELLDFLKKNFEVATEQDIQNEIYKISRENNIEPALFFKQIYKILIDKEKGPKLAGFIKIIGIDRFEKITSKYV,test_MD_idx009086,ribose 5-phosphate +test_WT_idx011656,test,CC(O)=N[C@H](C(=O)O)[C@@H](C)O,MASKGREGEHPSVTLFRQYLRIRTVQPEPDYGAAVAFLEERARQLGLGCQKVEVVPGHVVTVLTWPGTNPTLSSILLNSHTDVVPVFKEHWSHDPFEGFKDADGYIYGRGAQDMKCVSIQYLEAVRRLKVEGHHFPRTIHMTFVPDEEVGGHQGMELFVKRPEFQALRAGFALDEGLASPTDAFTVFYSERSPWWLRVTSTGKPGHGSRFIEDTAAEKLHKVINSILAFREKEKQRLQSNQLKPGAVTSVNLTMLEGGVAYNVVPATMSACFDFRVAPDVDLKAFEEQLQSWCQAAGEGVTFEFVQKWMETQVTSTDDSDPWWAAFSGVFKDMKLALELEICPASTDARYIRAAGVPALGFSPMNHTPVLLHDHDERLHEAVFLRGVDIYTQLLSALASVPALPSES,test_WT_idx011656,2-pentyl-4(1h)-quinolone +test_MD_idx006324,test,CC(O)=N[C@@H](CCC(=O)O)C(=O)O,MNDLIKDLGSEVRANVLAAALPWLQHFRDKIVVVKYGGNAMVDDDLKAAFAADMVFLRTVGAKPVVVHGGGPQISEMLNRVGLQGEFKGGFRVTTPEVMDIVRMVLFGQVGRDLVGLINSHGPYAVGTSGEDAGLFTAQKRMVNIDGVPTDIGLVGDIINVDASSLMDIIEAGRIPVVSTIAPGEDGQIYNINADTAAGALAAAIGAERLLVLTNVEGLYTDWPDKSSLVSKIKATELEAILPGLDSGMIPKMESCLNAVRGGVSAAHVIDGRIAHSVLLELLTMGGIGTMVLPDVFDRENYPEGTVFRKDDKDGEL,test_MD_idx006324,alpha-d-glucose 1-phosphate +test_WT_idx006092,test,O=C(O)CO,MEITNVMEYEEIARQKLPKMVYDYYASGAEDQWTLKENRNAFSRILFRPRILIDVSKIDMTTSVLGFKISMPIMIAPTAMQKMAHPEGEYATARAASAAGTIMTLSSWATSSVEEVASTGPGIRFFQLYVYRDRNVVAQLVRRAERAGFKAIALTVDTPRLGRREADIKNRFTLPPFLTLKNFEGLDLGKMDKSDDSGLSSYVAGQIDRTLSWKDIKWLQTITSLPILVKGVLTAEDTRLAIQNGAAGIIVSNHGARQLDYVPATIMALEEVVKAAQGRVPVFLDGGVRRGTDVFKALALGASGIFIGRPVVFSLAAEGEAGIRKVLQMLRDEFELTMALSGCRSLREITRDHIVTDWDLPRPVASARL,test_WT_idx006092,atp +test_WT_idx008273,test,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccccc1,MAHDQSLSFEVCRRKPELIRPAKQTPHEFKKLSDVEDQEGLRFQIPVIQFYKHNNESMQERDPVQVIREGIARALVYYYPFAGRLREVDGRKLVVECTGEGVMFIEADADVTLEQFGDALQPPFPCFDQLLFDVPGSGGILDSPLLLIQVTRLKCGSFIFALRLNHTMADAAGIVLFMKAVGEMARGAATPSTLPVWDRHILNARVPPQVTFNHREYEEVKGTIFTPFDDLAHRSFFFGSTEISAMRKQIPPHLRSCSTTIEVLTACLWRCRTLAIKPNPDEEVRMICIVNARSKFNPPLPDGYYGNAFAIPAAVTTAGKLCNNPLGFALELIRKAKREVTEEYMHSVADLMVATGRPHFTVVNTYLVSDVTRAGFGEVDFGWGEAVYGGPAKGGVGVIPGVTSFYIPLRNRQGEKGIVLPICLPSAAMEIFAEALNNTLNGKEIEIAKHFTQSSL,test_WT_idx008273,"d-tagatose 1,6-bisphosphate" +test_MD_idx003249,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MYRLLNKTAVITGGNSGIGLATAKRFVAEGAYVFIVDRRRKELEQAAAEIGRNVTAVKADVTKLEDLDRLYAIVREQRGSIDVLFANSGAIEQKTLEEITPEHYDRTFDVNVRGLIFTVQKALPLLRDGGSVILTSSVAGVLGLQAHDTYSAAKAAVRSLARTWTTELKGRSIRVNAVSPGAIDTPIIENQVSTQEEADELRAKFAAATPLGRVGRPEELAAAVLFLASDDSSYVAGIELFVDGGLTQV,test_MD_idx003249,l-tryptophan +test_MD_idx003020,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSIRLPQEGKVIEVVNGSLKIPNEPIVAYIEGDGIGREVIPAAIKVVDKAVETAYKGKRRIVWWKLLAGKEALQKVGKLLPEETVKGIAEVKVALKGPMETPIGTGHRSINVALRKMFDLYANIRPIKYYGVPTVYPYADKVDLIIFRENTEDVYAGIEWEAYSREAQKLREFLKNEFGIEIREDSGITLKPISKFATQRIVRKAIKWAIEKGRKRVTIMHKGNVMKFTEGAFRNWAFEVAEKEFSEYVSIGKPEEGKILVDDKIADNMLQQIILRPWEYDIIVTPNLNGDYLSDAAAALVGGVGMAAGINVGDYIAIAEPVHGTAPKIAGKGIANPSAAILSAALLLEYLGWVEAAELIRASLRKTIEKGKVTPDLARGEKALSTEEFIQEVIKEIEGE,test_MD_idx003020,h2o2 +test_WT_idx013985,test,C=CC(=O)[O-],MSHYDTNLDKNEANYVPLSPLTFLERTKDIYPNYEALVYESRSYTWEEVYKRCVKFASALDKLGVKTGDTVSIMAFNTPEIFEAHYSIPMVGAVINAINTRLDPNTISYILQHSDAKVLIVDRQFHDVIEKALKNVKNKITIIDIDDQDIDTSSFKRIGELEYESFLNTGNENYEWKKPKDEWEAISLGYTSGTTGNPKGVVYHHRGSYLMATGSVTAWNMPNKLNFLCVVPMFHCNGWCYPWTLAMLHARVICLRNIDVKKMFELIDKYEVTHFGGAPIVLNMIVNAPKEDQKALKRKVNVLTAGAPPPSIIFEKMENLGFEVMHVYGLTETYGHMLQCAWNDDWNSLEKDKKNEIKARQGVRYPNTEGAIVMDPETMKPVPKDGKTMGEIMIRGNIVMKGYYKDKEATDKSMAGGWFHSGDLAVTHPDGYIKIQDRSKDIIISGGENISSIEIENAIAKHPSVSLAAVVAKPDEKWGETPCAFVELIKDKPATEKEIIDFCRETLAGFKLPKSVIFCDLPKTSTGKIQKFELRKKVKELS,test_WT_idx013985,5'-methylthioadenosine +test_WT_idx002636,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKFAVSSKGDQVSDTLKSKIQAYLLDFDMELDENEPEIVISVGGDGTLLYAFHRYSDRLDKTAFVGVHTGHLGFYADWVPHEIEKLVLAIAKTPYHTVEYPLLEVIVTYHENEREERYLALNECTIKSIEGSLVADVEIKGQLFETFRGDGLCLSTPSGSTAYNKALGGAIIHPSIRAIQLAEMASINNRVFRTVGSPLLLPSHHDCMIKPRNEVDFQVTIDHLTLLHKDVKSIRCQVASEKVRFARFRPFPFWKRVQDSFIGKGE,test_WT_idx002636,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +test_WT_idx010020,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MATDWTDNRKNLMLFAGRAHPELADQVAKELDVAVTAQTARDFANGEIFVRFDESVRGCDAFVLQSHPAPLNQWLMEQLIMIDALKRGSAKRITAILPFYPYARQDKKHRGREPISARLVADLLKTAGADRIVSVDLHTDQIQGFFDGPVDHMRAQKLLTGYIGEHYADEDMVVVSPDSGRVRVAEKWADSLGGVPLAFIHKTRDPLVPNQVKSNRVVGDVKGKTCILTDDMIDTGGTIAGAVNLLREDGAKDVIIAATHGVLSDPAPQRLAECGAREVIVTNTLPITEDKRFPQLTVLSIAPLLANTIRAVFENGSVTGLFDGSA,test_WT_idx010020,4-oxo-2-nonenal +test_MD_idx004934,test,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MSSSCIEEVSVPDDNWYRIANELLSRAGIAINGSAPADIRVKNPDFFKRVLQEGSLGLGESYMDGWWECDRLDMFFSKVLRAGLENQLPHHFKDTLRIAGARLFNLQSKKRAWIVGKEHYDLGNDLFSRMLDPFMQYSCAYWKDADNLESAQQAKLKMICEKLQLKPGMRVLDIGCGWGGLAHYMASNYDVSVVGVTISAEQQKMAQERCEGLDVTILLQDYRDLNDQFDRIVSVGMFEHVGPKNYDTYFAVVDRNLKPEGIFLLHTIGSKKTDLNVDPWINKYIFPNGCLPSVRQIAQSSEPHFVMEDWHNFGADYDTTLMAWYERFLAAWPEIADNYSERFKRMFTYYLNASAGAFRARDIQLWQVVFSRGVENGLRVAR,test_MD_idx004934,carbamoyl phosphate +test_WT_idx002065,test,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MSSSSHRGILKTEALTKYLLETSAYPREHEQLKGLREATVEKHKYWSLMNVPVDEGLFISMLLKIMNAKKTIELGVFTGYSLLATALALPQDGKIIAVDPDKEAYQTGVPFIKKAGVEHKINFIQSDAMSVLNDLIADGKEEGTLDFAMVDADKENYLNYHELLLKLVRVGGIIAYDNTLWFGSVARSEEEEMMDFERAGRVHLMKLNKFLASDPRVELSHLSIGDGVALCRRLY,test_WT_idx002065,isocitrate +test_MD_idx000209,test,[Mg+2],MLSRLRVVSTTCTLACRHLHIKEKGKPLMLNPRTNKGMAFTLQERQMLGLQGLLPPKIETQDIQALRFHRNLKKMTSPLEKYIYIMGIQERNEKLFYRILQKDIESLMPIVYTPTVGLACSQYGHIFRRPKGLFISISDRGHVRSIVDNWPENHVKAVVVTDGERILGLGDLGVYGMGIPVGKLCLYTACAGIRPDRCLPVCIDVGTDNIALLKDPFYMGLYQKRDRTQQYDDLIDEFMKAITDRYGRNTLIQFEDFGNHNAFRFLRKYREKYCTFNDDIQGTAAVALAGLLAAQKVISKPISEHKILFLGAGEAALGIANLIVMSMVENGLSEQEAQKKIWMFDKYGLLVKGRKAKIDSYQEPFTHSAPESIPDTFEDAVNILKPSTIIGVAGAGRLFTPDVIRAMASINERPVIFALSNPTAQAECTAEEAYTLTEGRCLFASGSPFGPVKLTDGRVFTPGQGNNVYIFPGVALAVILCNTRHISDSVFLEAAKALTSQLTDEELAQGRLYPPLANIQEVSINIAIKVTEYLYANKMAFRYPEPEDKAKYVKERTWRSEYDSLLPDVYEWPESASSPPVITE,test_MD_idx000209,11-cis-retinol +test_WT_idx013235,test,N[C@H](C(=O)O)[C@H](O)C(=O)O,MQDTLLTLDTPAAVIDLDRMQRNIARMQQRMDAQGVRLRPHVKTSKSVPVAAAQRAAGASGITVSTLKEAEQFFAAGTTDILYAVSMAPHRLPQALQLRRRGCDLKLIVDSVAAAQAIAAFGREQGEAFEVWIEIDTDGHRSGVGADDTPLLLAIGRTLHDGGMRLGGVLTHAGSSYELDTPEALQALAERERAGCVQAAEALRAAGLPCPVVSVGSTPTALAASRLDGVTEVRAGVYVFFDLVMRNIGVCAAEDVALSVLATVIGHQADKGWAIVDAGWMAMSRDRGTARQKQDFGYGQVCDLQGRVMPGFVLTGANQEHGILARADGAAEADIATRFPLGTRLRILPNHACATGAQFPAYQALAADGSVQTWERLHGW,test_WT_idx013235,genistein 7-o-glucoside +test_WT_idx006610,test,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1,MGLMLIDWCALALVVFIGLPHGALDAAISFSMISSAKRIARLAGILLIYLLLATAFFLIWYQLPAFSLLIFLLISIIHFGMADFNASPSKLKWPHIIAHGGVVTVWLPLIQKNEVTKLFSILTNGPTPILWDILLIFFLCWSIGVCLHTYETLRSKHYNIAFELIGLIFLAWYAPPLVTFATYFCFIHSRRHFSFVWKQLQHMSSKKMMIGSAIILSCTSWLIGGGIYFFLNSKMIASEAALQTVFIGLAALTVPHMILIDFIFRPHSSRIKIKN,test_WT_idx006610,3-hydroxyphenylacetyl-coa +test_WT_idx001621,test,CCCCCCCCCCCCC/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MWVCSTLWRVRTPARQWRGLLPASGCHGPAASSYSASAEPARVRALVYGHHGDPAKVVELKNLELAAVRGSDVRVKMLAAPINPSDINMIQGNYGFLPELPAVGGNEGVAQVVAVGSNVTGLKPGDWVIPANAGLGTWRTEAVFSEEALIQVPSDIPLQSAATLGVNPCTAYRMLMDFEQLQPGDSVIQNASNSGVGQAVIQIAAALGLRTINVVRDRPDIQKLSDRLKSLGAEHVITEEELRRPEMKNFFKDMPQPRLALNCVGGKSSTELLRQLARGGTMVTYGGMAKQPVVASVSLLIFKDLKLRGFWLSQWKKDHSPDQFKELILTLCDLIRRGQLTAPACSQVPLQDYQSALEASMKPFISSKQILTM,test_WT_idx001621,3-acetylpyridine-adenine dinucleotide +test_WT_idx012860,test,CC(O)=N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(O)(C(=O)O)C[C@@H]1O,MNKDLKGLYAALLVPFDENGQVNEQGLKQIAQNAIETEELDGLYVNGSSGENFLLNTEQKKQVFKVAKEAVGDKVKLIAQVGSLDLNEAIELGKYATELGYDALSAVTPFYYPFTFEEIRDYYFDIIEATQNNMIIYAIPDLTGVNISIEQFSELFNHEKIVGVKYTAPNFFLLERIRKAFPDKLILSGFDEMLVQATISGVDGAIGSTYNVNGRRARKIFDLARQGQIQEAYQLQHDSNDIIETVLSMGIYPTLKEILRHRGIDAGLPKRPFKPFNEAHRQTLDQLIAKYDL,test_WT_idx012860,"2,3-dichloro-5,6-dicyano-1,4-benzoquinone" 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+test_WT_idx008234,test,CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](N=C(O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C,MAGSTEFVVRSLERVMVAPSQPSPKAFLQLSTLDNLPGVRENIFNTLLVYNASDRVSVDPAKVIRQALSKVLVYYSPFAGRLRKKENGDLEVECTGEGALFVEAMADTDLSVLGDLDDYSPSLEQLLFCLPPDTDIEDIHPLVVQVTRFTCGGFVVGVSFCHGICDGLGAGQFLIAMGEMARGEIKPSSEPIWKRELLKPEDPLYRFQYYHFQLICPPSTFGKIVQGSLVITSETINCIKQCLREESKEFCSAFEVVSALAWIARTRALQIPHSENVKLIFAMDMRKLFNPPLSKGYYGNFVGTVCAMDNVKDLLSGSLLRVVRIIKKAKVSLNEHFTSTIVTPRSGSDESINYENIVGFGDRRRLGFDEVDFGWGHADNVSLVQHGLKDVSVVQSYFLFIRPPKNNPDGIKILSFMPPSIVKSFKFEMETMTNKYVTKP,test_WT_idx008234,d-fructose 1-phosphate +test_MD_idx005913,test,N=c1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2[nH]1,MAEAASCARKGTKYAEGTQPFTVLIEGNIGSGKTTYLNHFEKYKNDICLLTEPVEKWRNVNGVNLLELMYKDPKKWAMPFQSYATLTRLQSHTAPTNKKLKIMERSIFSDRYCFVENMRRNGSLEQGMYNTLEEWYKFIEESIHVQADLIIYLRTSPEVAYERIRQRARSEESCVPLKYLQELHELHEDWLIHQRRPQSCKVLVLDADLNLENIGTEYQRSESSIFDAISSNQQPSPVLVSPSKRQRVAR,test_MD_idx005913,atp +test_MD_idx001622,test,C[C@](O)(CO)[C@H](O)COP(=O)(O)O,MATTHLDVCAVVPAAGFGKRMQTECPKQYLSIGNQTILEHSVHALLAHPRVKRVVIAISPGDSRFAQLPLANHPRITVVDGGEERADSVLAGLKAAGDAQWVLVHDAARPCLHQDDLARLLALSETSRTGGILAAPVRDTMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGATITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT,test_MD_idx001622,3-acetylpyridine-adenine dinucleotide +test_MD_idx005688,test,C=C(C)CCOP(=O)(O)OP(=O)(O)O,MEAKIDELINNDPVWSSQNESLISKPYNHILLKPGKNFRLNLIVQINRVMNLPKDQLAIVSQIVELLHNSSLLIDDIEDNAPLRRGQTTSHLIFGVPSTIATANYMYFRAMQLVSQLTTKEPLYHNLITIFNEELINLHRGQGLDIYWRDFLPEIIPTQEMYLNMVMNKTGGLFRLTLRLMEALSPSSHHGHSLVPFINLLGIIYQIRDDYLNLKDFQMSSEKGFAEDITEGKLSFPIVHALNFTKTKGQTEQHNEILRILLLRTSDKDIKLKLIQILEFDTNSLAYTKNFINQLVNMIKNDNENKYLPDLASHSDTATNLHDELLYIIDHLSEL,test_MD_idx005688,atp +test_WT_idx004783,test,CCCCO,MSTMRAVQVVGYHQNLEMKEVPVPTPTGPFDVVVKIGGAGVCRTDLHILEGQWAEKSQVQLPYTIGHENAGWVDAVGAAVTNVREGDKVIVHPLITCGLCRACRSGDDVHCEANAFPGIDTNGGYAEYLKTSARSVVKIDDTLEPSDVAALADAGLTAYHAAAKAARRLTPRDRCVVIGAGGLGHIGIQVLKALSPAELIVVDRNPEALKLAEAIGADHGVVADGTQVDQVLTLTGGHGAETVIDFVGEGGATSQGVAMLRRAGDYHVVGYGENINVPTIDIISTEINFIGNLVGSYNDLCDLMALAARGAVNLHTQKYALDDFQSAIDDLDAGHVRGRAILTP,test_WT_idx004783,delphinidin 3-o-glucoside +test_WT_idx009931,test,N=C(N)NCCC[C@H](N)C(=O)O,MVDAAVAEKLEAGFQKLQEATNCKSLLKKHLTREIFDKIKDLKTSFGSTLLDVIQSGVENLDSGFGVYAPDAEAYSVFNDLFEPMICDYHTGFKPGDAHPPRDFGDLETFGNLDPEGAFIVSTRVRCGRSLAGYAFNPCLTEANYKEMEEKVVASLSSLEGELKGTYYPLTGMTKEVQTQLIQDRFLFKEGDRFLQAANACRYWPTGRGIYHNDAKTFLVWCNEEDHLRIISMQKGGDLKAVYARLVNAINEIEKRIPFSHHDKYGFLTFCPTNLGTTIRASVHIALPKLAADLAKLEEAAGKFNLQVRGTAGEHTEAEGGVYDISNKRRMGLTEYQAVKEMYDGLQELIRMEKEAA,test_WT_idx009931,3-acetylpyridine adenine dinucleotide +test_WT_idx000225,test,O=C[C@H](O)[C@@H](O)CO,MELFLAGRRVLVTGAGKGIGRGTVQALHATGARVVAVSRTQADLDSLVRECPGIEPVCVDLGDWEATERALGSVGPVDLLVNNAAVALLQPFLEVTKEAFDRSFEVNLRAVIQVSQIVARGLIARGVPGAIVNVSSQCSQRAVTNHSVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTSMGQATWSDPHKAKTMLNRIPLGKFAEVEHVVNAILFLLSDRSGMTTGSTLPVEGGFWAC,test_WT_idx000225,nadh +test_WT_idx004468,test,N[C@@H](CCC(=O)O)C(=O)O,MEKKTIVLGVIGSDCHAVGNKILDHSFTNAGFNVVNIGVLSSQEDFINAAIETKADLICVSSLYGQGEIDCKGLREKCDEAGLKGIKLFVGGNIVVGKQNWPDVEQRFKAMGFDRVYPPGTSPETTIADMKEVLGVE,test_WT_idx004468,serotonin +test_MD_idx003652,test,NCCC[C@H](N)C(=O)O,MESVERKSESSYLGMRNMQPEQRLSLDPPRLRSTPQDELHDLLCVGFGPASLAIAIALHDALDPRLNKSASNIHAQPKICFLERQKQFAWHSGMLVPGSKMQISFIKDLATLRDPRSSFTFLNYLHQKGRLIHFTNLSTFLPARLEFEDYMRWCAQQFSDVVAYGEEVVEVIPGKSDPSSSVVDFFTVRSRNVETGEISARRTRKVVIAIGGTAKMPSGLPQDPRIIHSSKYCTTLPALLKDKSKPYNIAVLGSGQSAAEIFHDLQKRYPNSRTTLIMRDSAMRPSDDSPFVNEIFNPERVDKFYSQSAAERQRSLLADKATAYSVVRLELIEEIYNDMYLQRVKNPDETQWQHRILPERKITRVEHHGPQSRMRIHLKSSKPESEGAANDVKETLEVDALMVATGYNRNAHERLLSKVQHLRPTGQDQWKPHRDYRVEMDPSKVSSEAGIWLQGCNERTHGLSDSLLSVLAVRGGEMVQSIFGEQLERAAVQGHQLRAML,test_MD_idx003652,nadph +test_WT_idx006274,test,CCn1/c(=N/N=c2/sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MIPRVAKFNFRLLSLALLGIQVARSAITYQNPTDLPGDVDYDFIVAGGGTAGLVVASRLSENPEWNVLVIEAGPSNKDVFETRVPGLSSELRPRFDWNYTTIPQDALGGRSLNYSRAKLLGGCSSHNGMVYTRCSRDDWDNYAEITGNQAFSWDSILPVMKRAEKFSKDSSHKPVKGHIDPSVHGGDGKLSVVASYTNASFNDLLLETAKELSGEFPFKLDMNDGRPLGLTWTQYTIDQRGERSSSATAYLEGTGNNVHVLVNTLVTRIVSAENGTDFRSVEFATDADSPKIQLRAKKEVIVSGGVINSPQILMNSGIGGREVLGANGIDTLVDNPSVGKNLSDQAATIIMLDTTLPITDYDVDAALIEWKKSHTGPLAQGGRLNHLTWVRLPDDKLDGLDPSSGENSPHIEFQFGQISHQLPPSGLTRFSFYRHCSPIPPLINLYTVSRGSISLSNNDPFSHPLIDLNMFGEEIDPAILREGIRSARRMLSSQAFKGFVGETVFPPSDATSDEDLDTFLKTSTFSYVHGVGTLSMSPQSASWGVVNPDFRVKGTSGLRVVDASVIPFAPAGHTQEPVYAFAEHASVLIAKSYS,test_WT_idx006274,alpha-d-galactose 1-phosphate +test_WT_idx009895,test,N=C(O)OP(=O)(O)O,MSAGKTVVIALGGNAMLQAKEKGDYDTQRKNVEIAASEIYKIHKAGYKVVLTSGNGPQVGAIKLQNQAAAGVSPEMPLHVCGAMSQGFIGYMMSQAMDNVFCANNEPANCVTCVTQTLVDPKDQAFTNPTKPVGRFYTEQEAKDLMAANPGKILREDAGRGWRVVVPSPRPLEIVEYGVIKTLIDNNVLVICTNGGGIPCKRENKVISGVDAVIDKDLATSLLAKTLNSDYLMILTDVLNACINYKKPDERKLEEIKLSEILALEKDGHFAAGSMGPKVRAAIEFTQATGKMSIITSLSTAVDALNGKCGTRIIKD,test_WT_idx009895,diacetyl +test_WT_idx001338,test,CC(=O)CC(C)=O,MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFARTTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGKRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG,test_WT_idx001338,nadph +test_WT_idx006929,test,O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21,MSILTLLLYTSITSPVLYLLLNLRTRHPNRLPPGPTPWPIVGNLPHLGTIPHHSLARLAVKYGPLMHLRLGFVDVVVAASASVAAQFLKTNDAIFASRPPNSGAKHIAYNYQDLVFAPYGPRWRMLRKICSVHLFSAKALDDFRHIRQEEVAILTRALIGAGESTVKLGQLLNVCTTNALARVMLGRRVFGDTGDLKADEFKDMVVQLMVLAGEFNIGDFIPALDWLDMQGITKKMKKLHAQFDSFLNAILEEHKSRHGRTSGHGDLLSTLIALKDDADGEGGKLSDIEIKALLLNLFVAGTDTSSSTVEWAIAELIRHPRMLKQAQEEMDNVVGRDRLVSESDLSQLPFLQAIVKETFRLHPSTPLSLPRISSENCEVDGYHIPKGSTLLVNVWAIARDPKMWADPLEFRPTRFLPGGEKPNVDVKGNDFEVIPFGAGRRICVGISLGLRMVQLLVATLVQTFDWELANGLKPEKLNMNEAYGLTLQREEPLVVHPKPRLAPHVYESG,test_WT_idx006929,naringenin 7-o-beta-d-glucoside +test_WT_idx002546,test,C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O,MAQRRPAGKKIPFQKDSFLQQFEKLAQSRKHHVLLESARGGRYSIAGLDPIATVKGKDGITTIKHGDEMLFKEGDPLRAFHSWFKTLETETNHEFPDFQGGAIGFLSYDYARYIENFKMLSLDDLETPDIYFLVFDDIAVYDHQEESLWLITHVNGSDQETADVKLSELEQMWLTELPAVTSREMKPETAGSFAAPFTEDGFSQAVEKIKQYIASGDVFQVNLSIRQSQSLSVHPYQIYKTLREVNPSPYMAYLETPDFQIICGSPELLVSKKGKLLETRPIAGTRSRGKTNEEDEALANELIHNEKERAEHVMLVDLERNDLGRVSRYGSVRVNEFMAIEKYSHVMHIVSNVQGELQDGYDAVDIIHAVFPGGTITGAPKVRTMEIIEELEPTRRGLYTGSIGWFGYNHDLQFNIVIRTIYATGGQAFMQSGAGVVIDSVPKHEYKESFKKAFAMQRALELSEEETKIR,test_WT_idx002546,beta-d-glucose +test_MD_idx005784,test,CSCC[C@H](N)C(=O)O,MAKHLFTSESVSEGHPDKIADQISDAVLDAILEQDPKARVACETYVKTGMVLVGGEITTSAWVDVEEITRNTVREIGYVHSDMGFDANSCAVLSAIGKQSPDIKQGVDRADPLEQGAGDQGLMFGYATNETDVLMPAPITYAHRLVQRQAEVRKNGTLPWLRPDAKSQVTFQYDDGKIVGIDAVVVSTQHSEEIDQKSLQEAVMEEIIKPILPAEWLTSATKFFINPTGRFVIGGPMGDCGLTGRKIIVDTYGGMARHGGGAFSGKDPSKVDRSAAYAARYVAKNIVAAGLADRCEIQVSYAVGVAEPTSIMVETFGTEKVPSEQLTLLVREFFDLRPYGLIQMLDLLHPIYKETAAYGHFGREHFPWEKTDKAQLLRDAAGLK,test_MD_idx005784,d-homoserine +test_WT_idx006503,test,Cc1cccc(O)c1O,MNVKISHTAEVQNFLEEASGLHNDAGNPRTKALIYRILRDSVNIIEDLAVTPEEFWKAVNYLNVLGARQEAGLVVAGLGLEHYLDLLMDAEDEQAGKSGGTPRTIEGPLYVAGAPLSEGEARLDDGVDPGVTLFMQGRVFNTAGEPLAGAVVDVWHANTGGTYSYFDPAQSEFNLRRRIVTDADGRYRFRSIVPSGYGCPPDGPTQQLLDQLGRHGQRPAHVHFFISAPDHRHLTTQINLDGEKYLHDDFAYATRDELIAKITFSDDQQRAAAYGVSGRFAEIEFDFTLQSSAQPEEQQRHERVRALED,test_WT_idx006503,p-nitrophenyl caproate +test_WT_idx007323,test,[O-]P([O-])[O-],MLPKLVITHRVHDEILQLLAPHCELMTNQTDSTLTREEILRRCRDAQAMMAFMPDRVDADFLQACPELRVVGCALKGFDNFDVDACTARGVWLTFVPDLLTVPTAELAIGLAVGLGRHLRAADAFVRSGEFQGWQPQFYGTGLDNATVGILGMGAIGLAMADRLQGWGATLQYHEAKALDTQTEQRLGLRQVACSELFASSDFILLALPLNADTQHLVNAELLALVRPGALLVNPCRGSVVDEAAVLAALERGQLGGYAADVFEMEDWARADRPRLIDPALLAHPNTLFTPHIGSAVRAVRLEIERCAAQNIIQVLAGARPINAANRLPKAEPAAC,test_WT_idx007323,cephaloridine +test_WT_idx000560,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSSRQPFVRLNDGHCIPALGFGTYKPIEVPKSKSLEAANLAIGVGYRHIDTAYAYQIEEEIGQAIQSNIKAGIVKREDMFITTKLWCTCFQPELVRPSLEKSLKKLQLEHVDLFIMHYPVPMKAGDNDFPLDEQGKLLLDTVDFCATWEALEKCKDAGLVKSIGVSNFNHRQLERILNKPGLKYKPVCNQVECHVYNNQSKLLDYCKSKDIVLVAFGALGTQRYKEWVDQDSPVLLNDPVLCGVAKKNKRSPALIALRYLVQRGVVPLAQSFYESEMKENLQVFEFQLSPEDMKILDGLNKNFRYLPAQFFADHPEYPFSEEY,test_WT_idx000560,geraniol +test_MD_idx007684,test,O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1,MDSSASVVFMRFAPPGEETALPPRRATPGSVAYDLFPSEEMDIEPMGLAKISTGYGIDKFPDGCYGQIVSRSGMTWKNNTSVPTGTIDVDYRGELKVILRNHSAEKSVPIRKGTSIAQLIFLRYCDVEEEQIVYINETTGERTIIDSSSKKDNKNQARSVRGTGGFGSTLNPNFTETTVSRNQQEENKKEELEEGEIVEMEGFIDIPFLEGFENILAEQSNETGVTYPNTNQDVEEKDTKNIDVVRELEAEFSSGIGSGSMDSSDSSDSSSSSSDSSDSSDSSDSESSDDSEGGDNKVRRIRRHQYHRRQLSYSDDVNGGGRNSEKMEMDRVTHIKTEHIKREDEPRYEERERYIHPRRMQVPKDYYCEQYEHYDAPAAAHHHRHHQHRHQHQRHFNQPRSNNSSDVTAYVNENSPTRPCRDRNSRFSERPNNGGYNRINSRYTTFDPYRYGARRGRGGVY,test_MD_idx007684,cefsulodin +test_WT_idx011617,test,CC(O)=Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,MQPNDITFFQRFQDDILAGRKTITIRDESESHFKTGDVLRVGRFEDDGYFCTIEVTATSTVTLDTLTEKHAEQENMTLTELKKVIADIYPGQTQFYVIEFKCL,test_WT_idx011617,4-methylsalicylate +test_WT_idx008138,test,N[C@@H](CCS)C(=O)O,MAPIAGKKAKRGILERLNAGEVVIGDGGFVFALEKRGYVKAGPWTPEAAVEHPEAVRQLHREFLRAGSNVMQTFTFYASEDKLENRGNYVAEKISGQKVNEAACDIARQVADEGDALVAGGVSQTPSYLSCKSETEVKKIFHQQLEVFMKKNVDFLIAEYFEHVEEAVWAVEALKTSGKPIAATMCIGPEGDLHGVSPGECAVRLVKAGAAIVGVNCHFDPSTSLQTIKLMKEGLEAARLKAYLMSHALAYHTPDCGKQGFIDLPEFPFGLEPRVATRWDIQKYAREAYNLGVRYIGGCCGFEPYHIRAIAEELAPERGFLPPASEKHGSWGSGLDMHTKPWIRARARKEYWQNLRIASGRPYNPSMSKPDAWGVTKGAAELMQQKEATTEQQLRALFEKQKFKSAQ,test_WT_idx008138,idp +test_MD_idx001938,test,N=C(N)NCCC[C@H](N)C(=O)O,MSTEKTKLGVHSEAGKLRKVMVCSPGLAHQRLTPSNCDELLFDDVIWVNQAKRDHFDFVTKMRERGIDVLEMHNLLTETIQNPEALKWILDRKITADSVGLGLTSELRSWLESLEPRKLAEYLIGGVAADDLPASEGANILKMYREYLGHSSFLLPPLPNTQFTRDTTCWIYGGVTLNPMYWPARRQETLLTTAIYKFHPEFANAEFEIWYGDPDKDHGSSTLEGGDVMPIGNGVVLIGMGERSSRQAIGQVAQSLFAKGAAERVIVAGLPKSRAAMHLDTVFSFCDRDLVTVFPEVVKEIVPFSLRPDPSSPYGMNIRREEKTFLEVVAESLGLKKLRVVETGGNSFAAEREQWDDGNNVVCLEPGVVVGYDRNTYTNTLLRKAGVEVITISASELGRGAGGGHCMTCPIVRDPIDY,test_MD_idx001938,nadp+ +test_WT_idx007987,test,O=S([O-])[O-],MVPLVAVVSGPRAQLFACLLRLGTQQVGPLQLHTGASHAARNHYEVLVLGGGSGGITMAARMKRKVGAENVAIVEPSERHFYQPIWTLVGAGAKQLSSSGRPTASVIPSGVEWIKARVTELNPDKNCIHTDDDEKISYRYLIIALGIQLDYEKIKGLPEGFAHPKIGSNYSVKTVEKTWKALQDFKEGNAIFTFPNTPVKCAGAPQKIMYLSEAYFRKTGKRSKANIIFNTSLGAIFGVKKYADALQEIIQERNLTVNYKKNLIEVRADKQEAVFENLDKPGETQVISYEMLHVTPPMSPPDVLKTSPVADAAGWVDVDKETLQHRRYPNVFGIGDCTNLPTSKTAAAVAAQSGILDRTISVIMKNQTPTKKYDGYTSCPLVTGYNRVILAEFDYKAEPLETFPFDQSKERLSMYLMKADLMPFLYWNMMLRGYWGGPAFLRKLFHLGMS,test_WT_idx007987,dctp +test_WT_idx002307,test,O=P([O-])([O-])[O-],MLLKNAVQLICYPDRIGNNLKDLYTVVDTHLSEAIGGLHILPFFPSNADGGFSPLTHKEVDPKVGTWDDIEAFTAKYDLCVDLTVNHISDESPEFTDFIANGFDSEYADLFVHVDKFGEISPDDMAKIHIRKEKEPFREVTLSDGTKTRVWCTFTEQQIDLNYESDLAYQLMESYIGFLTSKGVNLLRLDAFGYTTKRIGTSCFLVEPEVYQILDWVNQVALKHGAECLPEVHDHTSYQYAISRRNMHPYGFALPPLLLYSLLDANSTYLKNWLRMCPRNMVTVLDTHDGICIPDVEGVLPDEKIKVLIDNIDARSADPIMRRSAANIHSVGAIYQLTCTFYDALMQNDDAYIAARAIQFFTPGIPQVYYVGLLAGCNDHELMEQSGELRDINRHYYTLEEVEQDIQKPVVQRLLSLMKFRSNYPAFDGHFELNYSNNSSVAMAWRHGDYYCHLFVDLNFKTVKVTYTDVETGETRHLEC,test_WT_idx002307,nad+ +test_WT_idx013409,test,N[C@@H](CCCC(=O)O)C(=O)O,MAEKTQRIGIFDSGLGGTTVLKELINSLPNEDYIYYGDNGNFPYGSGKTKNELQKLTERILDFFVKNNCKLVIVACNTASTAAIDYLREKFSLPIIGIIEAGVKIASKNTKNKNIAVISTKFTAESHGYKNKAKMLDSELNVKEIACIEFAQMIETGWDTFDNRKELLNKYLSEIPKNADTLVLGCTHYPLIREDIEKNIKIKVVDPAVEIVERTIQTLTSLNLLNDKKERGRIIFFVTGETYHFKPTAEKFLGKEIEIYRIPK,test_WT_idx013409,acetyl-coa +test_MD_idx003781,test,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MNDRADFVVPDITTRKNVGLSHDANDFTLPQPLDRYSAEDHATWATLYQRQCKLLPGRACDEFMEGLERLEVDADRVPDFNKLNQKLMAATGWKIVAVPGYIPDDVFFEHLANRRFPVTWWLREPHQLDYLQEPDVFHDLFGHVPLLINPVFADYLEAYGKGGVKAKALGALPMLARLYFYTVEFGLINTPAGMRIYGAGILSSKSESIYCLDSASPNRVGFDLMRIMNTRYRIDTFQKTYFVIDSFKQLFDATAPDFAPLYLQLADAQPWGAGDVAPDDLVLNAGDRQGWADTEDV,test_MD_idx003781,4-tert-butylcatechol +test_WT_idx010814,test,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,MKTYKGYLIDLDGTMYNGTEKIEEACEFVRTLKDRGVPYLFVTNNSSRTPKQVADKLVSFDIPATEEQVFTTSMATAQHIAQQKKDASVYVIGEEGIRQAIEENGLTFGGENADFVVVGIDRSITYEKFAVGCLAIRNGARFISTNGDIAIPTERGLLPGNGSLTSVLTVSTGVQPVFIGKPESIIMEQAMRVLGTDVSETLMVGDNYATDIMAGINAGMDTLLVHTGVTKREHMTDDMEKPTHAIDSLTEWIPYI,test_WT_idx010814,"(2r,3s)-3-isopropylmalate" +test_WT_idx001572,test,COc1cc(C=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)O)ccc1O,MPVDVASPAGKTVCVTGAGGYIASWIVKILLERGYTVKGTVRNPDDPKNTHLRELEGGKERLILCKADLQDYEALKAAIDGCDGVFHTASPVTDDPEQMVEPAVNGAKFVINAAAEAKVKRVVITSSIGAVYMDPNRDPEAVVDESCWSDLDFCKNTKNWYCYGKMVAEQAAWETAKEKGVDLVVLNPVLVLGPPLQPTINASLYHVLKYLTGSAKTYANLTQAYVDVRDVALAHVLVYEAPSASGRYLLAESARHRGEVVEILAKLFPEYPLPTKCKDEKNPRAKPYKFTNQKIKDLGLEFTSTKQSLYDTVKSLQEKGHLAPPPPPPSASQESVENGIKIGS,test_WT_idx001572,1-deoxy-d-xylulose 5-phosphate +test_WT_idx003061,test,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,MRKITQAISAVCLLFALNSSAVALASSPSPLNPGTNVARLAEQAPIHWVSVAQIENSLAGRPPMAVGFDIDDTVLFSSPGFWRGKKTFSPESEDYLKNPVFWEKMNNGWDEFSIPKEVARQLIDMHVRRGDAIFFVTGRSPTKTETVSKTLADNFHIPATNMNPVIFAGDKPGQNTKSQWLQDKNIRIFYGDSDNDITAARDVGARGIRILRASNSTYKPLPQAGAFGEEVIVNSEY,test_WT_idx003061,h2o2 +test_MD_idx000819,test,O=O,MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTRDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL,test_MD_idx000819,sepiapterin +test_WT_idx013291,test,N[C@@H](CCSC[C@H](N)C(=O)O)C(=O)O,MPIKRLDTVVVNTGSQNDQHSASVPPVYLSTTFKVDLNNEDAQNYDYSRSGNPTRSVLQHQIGKLYRVPQENVLAVSSGMTTLDVILRGLVLLNGTDNHTPTIIAGDDLYGGTQRLLNFFKQQSHAVSVHVDTSDFEKFKTVFQSLDKVDCVLLESPTNPLCKVVDIPRILRFVKCISPDTTVVVDNTMMSGLNCNPLQLNPGCDVVYESATKYLNGHHDLMGGVIISKTPEIASKLYFVINSTGAGLSPMDSWLLVRGLKTLGVRLYQQQRNAMILAHWLENSCGFKPTRTNKATKTRFVGLRSNPDFKLHKSFNNGPGAVLSFETGSFEHSKRLVSSKKLSIWAVTVSFGCVNSLLSMPCKMSHASIDPELRKERDFPEDLVRLCCGIENIVDLKKDLLAAMVDADIIEVRENGKYLFNKLNKNLAVNTTIDDLHKPLSIYEEFYNQDLIRKDSELNIKSSKL,test_WT_idx013291,salicoyl-coa +test_WT_idx009039,test,NCCCCCN,MGYNEQERAFIEWYPRGYGVGFKVKRRLFETQTEYQRLEIYETEGFGKLLVLDGTVQLVEVGEESYHEVLVHPVMLAHPNPRKVLVIGGGDGGTLREVLRHDTVEKAIMVEIDEGVVEASYLYLDVAKDLLDRLIKKEEPRAELIIGDGVKYLRETDERFDVIIVDSTDPVGPAKLLFSEEFYRDAYEKLNEKGLYVTQAGSVYLFTNELLDAYKAMKKVFDRVYYFSFPVIGYASPWSFLVGVKGDVDFTRIDLERAKKLDLYYYDPERHETLFQMPRYVRKLLEGQ,test_WT_idx009039,d-fructose +test_WT_idx004095,test,C[C@H](N)C(=O)O,MAKRIVEPFRIKMVEKIRVPSREEREAALKEAGYNPFLLPSSAVYIDLLTDSGTNAMSDHQWAAMITGDEAYAGSRNYYDLKDKAKELFNYDYIIPAHQGRGAENILFPVLLKYKQKEGKAKNPVFISNFHFDTTAAHVELNGCKAINIVTEKAFDSETYDDWKGDFDIKKLKENIAQHGADNIVAIVSTVTCNSAGGQPVSMSNLKEVYEIAKQHGIFVVMDSARFCENAYFIKARDPKYKNATIKEVIFDMYKYADALTMSAKKDPLLNIGGLVAIRDNEEIFTLARQRCVPMEGFVTYGGLAGRDMAAMVQGLEEGTEEEYLHYRIGQVKYLGDRLREAGIPIQYPTGGHAVFVDCKKLVPQIPGDQFPAQAVINALYLESGVRAVEIGSFLLGRDPATGEQKHADMEFMRLTIARRVYTNDHMDYIADALIGLKEKFATLKGLEFEYEPPVLRHFTARLKPIE,test_WT_idx004095,4-methyl-2-oxopentanoate +test_WT_idx012299,test,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O,MNPFHDLEPGPDVPEVVYAIIEIPKGSRNKYELDKKTGLLKLDRVLYSPFFYPVDYGIIPRTWYEDDDPFDIMVIMREPVYPLTIIEARPIGLFKMIDSGDKDYKVLAVPVEDPYFKDWKDIDDVPKAFLDEIAHFFKRYKELQGKEIIVEGWEGAEAAKREILRAIEMYKEKFGKKE,test_WT_idx012299,"(1r,2s,4s)-neoisodihydrocarveol" +test_MD_idx007350,test,N=C(O)c1ccccc1,MGIKLPTLEDLREISKQFNLDLEDEELKSFLQLLKLQLESCERLDSLPDYTPRVKYQRTLGRPPMKEENPYGALVWITSIKGKEEGKLKGKRICIKDNVMIAGIPMLNGSKMLEGFVPHMDATVVSRILDEAGEIVAKTTCEDLCFSGGSHTSYPWPVLNPRNPEYMAGGSSSGSAVAVASGYCDMAVGGDQGGSIRIPSSWVGIYGLKPTHGLVPYTGAFSIEPTLDHLGPMANTVKDVALLLEVIAGRDELDSRQPDSLPPPPVKPYSKLIDGDVKDMKVGIVKEGFNWSNSEKDVDELVLDSAKKLEDYGIKVEDTSIPLHRMGLDIWTPIAIEGATATMILGSGVGWGRKGLFETQIADFFGNSLKSRARDLPNTVKGVLMLGYLMIKMYNNRYYAKARNLSIVLKEAYDSALRKYDALIMPTTPMKAMRYKSEPGFDEYFIMALGMINNTAPFDVTGHPAMNIPVGYSNGLPVGLMIIGRHFEEDKVLKLANVFERIKK,test_MD_idx007350,cephapirin +test_WT_idx009559,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MTNKVVILGSTNVDQFLTVERYAQPGETLHVEEAQKAFGGGKGANQAIATARMQADTTFITKIGTDGVADFILEDFKVAHIDTSYIIKTAEAKTGQAFITVNAEGQNTIYVYGGANMTMTPEDVINAKDAIINADFVVAQLEVPIPAIISAFEIAKAHGVTTVLNPAPAKALPNELLSLIDIIVPNETEAELLSGIKVTNEQSMKDNANYFLSIGIKTVLITLGKQGTYFATKNQSQHIEAYKVNAIDTTAAGDTFIGAFVSRLNKSQDNLADAIDFGNKASSLTVQKHGAQASIPLLEEVNQV,test_WT_idx009559,nadp+ +test_WT_idx000995,test,COc1ccc(CO)cc1O,MSFGALRQLLLIACLALPSLAATNLPTADFDYVVVGAGNAGNVVAARLTEDPDVSVLVLEAGVSDENVLGAEAPLLAPGLVPNSIFDWNYTTTAQAGYNGRSIAYPRGRMLGGSSSVHYMVMMRGSTEDFDRYAAVTGDEGWNWDNIQQFVRKNEMVVPPADNHNTSGEFIPAVHGTNGSVSISLPGFPTPLDDRVLATTQEQSEEFFFNPDMGTGHPLGISWSIASVGNGQRSSSSTAYLRPAQSRPNLSVLINAQVTKLVNSGTTNGLPAFRCVEYAEQEGAPTTTVCAKKEVVLSAGSVGTPILLQLSGIGDENDLSSVGIDTIVNNPSVGRNLSDHLLLPAAFFVNSNQTFDNIFRDSSEFNVDLDQWTNTRTGPLTALIANHLAWLRLPSNSSIFQTFPDPAAGPNSAHWETIFSNQWFHPAIPRPDTGSFMSVTNALISPVARGDIKLATSNPFDKPLINPQYLSTEFDIFTMIQAVKSNLRFLSGQAWADFVIRPFDPRLRDPTDDAAIESYIRDNANTIFHPVGTASMSPRGASWGVVDPDLKVKGVDGLRIVDGSILPFAPNAHTQGPIYLVGKQGADLIKADQ,test_WT_idx000995,menadione +test_WT_idx013869,test,O=C([O-])/C=C/c1ccccc1,MEAVNDQAQEFIFRSKLPDIHIPNHLPLHTYCFENLSRFKDNPCLINGPTGEIHTYAEVELTSRKVASGLSKLGIKQGDVILLLLQNSPEFVFAFLGASIIGAISTTANPFYTPAEVAKQATASKAKLIITQAVYAEKVQQFVKENDHVKIVTVDSPPENYLHFSELTNSDEDDIPAVEINPDDVVALPYSSGTTGLPKGVMLTHKGLVTSVAQQVDGENPNLYFHEKDVILCVLPLFHIYSLNSVLLCGLRVGSAILLMQKFEIVTLMELVQKYKVTIAPFVPPVVLAVAKCPVVDKYDLSSIRTVMSGAAPMGKELEDTVRAKLPNAKLGQGYGMTEAGPVLSMCLAFAREPFEIKSGACGTVVRNAEMKIVDPDTGRSLPRNQAGEICIRGSQIMKGYLNDPEATERTIDNDGWLHTGDIGYIDDDDELFIVDRLKELIKYKGFQVAPAELEAMLIAHPDISDCAVVPMKDEAAGEVPVAFVVRANGSKITEDEIKQYISKQVVFYKRISRVFFTESIPKAPSGKILRKDLRARLATGDLPH,test_WT_idx013869,beta-d-glucose 1-phosphate +test_WT_idx002516,test,CC(=O)C(=O)[O-],MHVATSVIEDQPLRATPAEGETLYEFSQSPLLERQSRQESNARSYPRRIPLALKKARGLLVEDVEGRTFIDCLAGAGTLALGHNHPVVIEAIRQVLADELPLHTLDLTTPVKDQFVQDLFGLLPPALAAEAKIQFCGPTGTDAVEAALKLVRTATGRSTILSFQGGYHGMSQGALGLMGNLGPKKPLGAVLSTGVQFLPYPYDYRCPFGLGGEAGVKANLHYLENLLNDPEGGVQLPAAVIVEVVQGEGGVVPADLDWLRGLRRITEQAGVALIVDEIQSGFARTGRMFAFEHAGIVPDVVVLSKAIGGSLPLAVVVYREWLDKWQPGAHAGTFRGNQMAMAAGSAVMRYLKEHDLAAHAAAMGERLAEHLRILQRDYPQLGDIRGRGLMLGVEIVDPQGEADALGHPPTDGALASRVQRECLRRGLILELGGRHGSVVRFLPPLIIGAEQIDEVARRFARALGAALAG,test_WT_idx002516,glycolate +test_MD_idx001556,test,O=P(O)(O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,MTQFNPVDHPHRRYNPLTGQWILVSPHRAKRPWQGAQETPAKQVLPAHDPDCFLCAGNVRVTGDKNPDYTGTYVFTNDFAALMSDTPDAPESHDPLMRCQSARGTSRVICFSPDHSKTLPELSVAALTEIVKTWQEQTAELGKTYPWVQVFENKGAAMGASNPHPHGQIWANSFLPNEAEREDRLQKEYFAEQKSPMLVDYVQRELADGSRTVVETEHWLAVVPYWAAWPFETLLLPKAHVLRITDLTDAQRSDLALALKKLTSRYDNLFQCSFPYSMGWHGAPFNGEENQHWQLHAHFYPPLLRSATVRKFMVGYEMLAETQRDLTAEQAAERLRAVSDIHFRESGV,test_MD_idx001556,nadp+ +test_MD_idx008587,test,N[C@H](CCC(=O)O)C(=O)O,MDNRPIGVMNSGLGGLSVVRVIQQKLPNEEVIFVGDQGHFPYGTKDQAEVRQLALSIGAFLLKHDVKMMVVACNTATAAALPALQAALPIPVIGVIEPGARAALAQDKKGPIGVIATTATTTAGAYPATIERLAPGTPVIAKATQPMVEIVEHGQTGTAKAQEVVSEQLMTFKEHPVKTLIMGCTHFPFLAPEISKAVGPTVALVDPAKETVATAKSWLEQHQAMGNHAHPNYHLYSTGNLPDLRAGVNKWLLSGHFDLGTAQIEEGD,test_MD_idx008587,"2-hydroxy-2,4-pentadienoate" +test_WT_idx005588,test,O=C(O)C(=O)Cc1ccccc1,MTKIAMYNVSPIEVPYIEDWAKKNDVEIKTTDQALTSATVDLAEGCSSVSLKPLGPVDEEVVYQKLSEYGVKCIGLRIVGFNTINFDWTKKYNLLVTNVPVYSPRAIAEMTVTQAMYLLRKIGEFRYRMDHDHDFTWPSNLISNEIYNLTVGLIGVGHIGSAVAEIFSAMGAKVIAYDVAYNPEFEPFLTYTDFDTVLKEADIVSLHTPLFPSTENMIGEKQLKEMKKSAYLINCARGELVDTGALIKALQDGEIAGAGLDTLAGESSYFGHTGLTDSEIPEDYKTLAKMPNVVITPHSAFYTETSIRNMVQICLTDQLTIAKGGRPRSIVNL,test_WT_idx005588,atp +test_WT_idx000899,test,O=Cc1ccccn1,MPIVSGFKVGPIGFGLMGLTWKPKQTPDEEAFEVMNYALSQGSNYWDAGEFYGVDPPTSNLDLLARYFEKYPENANKVFLSVKGGLDFKTLVPDGNPDFVSKSVENVIAHLRGTKKLDLFQCARVDPNVPIETTMKTLKGFVDSGKISCVGLSEVSAETIKRAHAVVPIAAVEVEYSLFSRDIETNGIMDICRKLSIPIIAYSPFCRGLLTGRIKTVEDLKEFAKSFPFLEYLDRFSPDVFAKNLPFLQAVEQLAKKFGMTMPEFSLLFIMASGNGLVIPIPGSTSVSRTKSNLNALNKSLSPEQFKEAKEVLSKYPIYGLRYNEQLAGTLSV,test_WT_idx000899,nadph +test_MD_idx008311,test,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MTTKQICFADRCFNFAFGEHVLESVESYIPRDEFDQYIMISDSGVPDSIVHYAAEYFGKLAPVHILRFQGGEEYKTLSTVTNLQERAIALGANRRTAIVAVGGGLTGNVAGVAAGMMFRGIALIHVPTTFLAASDSVLSIKQAVNLTSGKNLVGFYYPPRFVFADTRILSESPPRQVKAGMCELVKNMLILENDNKEFTEDDLNSANVYSPKQLETFINFCISAKMSVLSEDIYEKKKGLIFQYGHTIGHAIELAEQGGITHGEAIAVGMIYAAKIANRMNLMPEHDVSAHYWLLNKIGALQDIPLKSDPDSIFHYLIHDNKRGYIKLDEDNLGMILLSGVGKPAMYNQTLLTPVRKTLIKEVIREGL,test_MD_idx008311,chorismate +test_MD_idx007106,test,OC[C@H]1O[C@@H](n2cnc3c(O)nc(O)nc32)[C@H](O)[C@@H]1O,MAVPENVVGTIKQSSPPKKVIIDTDPGIDDAMAIFFALKSPELDVIALTTIYGNVRTPTATVNALHLLEFAGREDIPVSEGFRTSLRGELKERIADFVHGADGLGNTYPTLSDRKPIDTFAPDYLIQKVNEFPGEITIVALGPLTNLAAAVECDPTFAKKVGQIIILGGAFQVNGNVNPAAEANIYGDPEAADIIFTCGADILVVGINITHQVYWTGKDLEDLGRSDSKFGKYLYAASHFYATYHREAADIDAIYLHDPATMVAAVDPSLMTYATGAVRVQKDGICKGLTLFNNSNKVWHDPTDWCGIPPVKVAVTVDRERVASLLKERLTAP,test_MD_idx007106,met-gly-met-met +test_WT_idx011745,test,N=C([O-])NC(=O)O,MNLTITHSLMTSTVLEQQAPLNLASFKHAYAYCSDPKDVLREIYHRIDIAGTHPVWISLLPLNVALDMLEQAMARKARGEELPLFGIPFGVKDNIDVFGLPTTAGCPEFSYMPQSHAFVVEQLIAAGAIPIGKTNLDQFATGLNGTRSPYGIPTCVFDERYISGGSSSGSAVAVGSGFVPFSLGTDTAGSGRVPAAFNNLVGIKPTKGTISTRGLVPAARSLDCISIFAHSVDDALTVARIASAYDAADSFSRQVQSSTWTERKWPARFTFGVPSASQLKFFDDMQAEGLFEEAIRKLEKMGGQCVRFDYTPFQETAELLYSGPWVAERLAAIQSFTDEHPGAIHPVVRDIILSAQDMSAADAFRGSYRLSELNRRTQALWQQIDVMLLPTAPTIYTVEDMLTDPVCLNSNLGFYTNFVNLMDLSAIAVPAGFRPDGLPFGITFIGQAFEDGTIASLGKAFMARDREESPWEALQESAIRIAVVGAHLSGQPLNHQLTGRGGTLHATTKTSAGYALYAINDSNPPKPGLLRDRNAAGYIEVEIWELSATAFGYFVAEIPPPLGIGTLTLEDGSQAKGFVCEPYAIEHATDITHYGGWRAYLADQ,test_WT_idx011745,nadh +test_WT_idx000633,test,O=C(O)C(=O)Cc1ccccc1,MKIFAYGIRDDEKPSLEEWKAANPEIEVDYTQELLTPETAKLAEGSDSAVVYQQLDYTRETLTALANVGVTNLSLRNVGTDNIDFDAAREFNFNISNVPVYSPNAIAEHSMLQLSRLLRRTKALDAKIAKRDLRWAPTTGREMRMQTVGVIGTGHIGRVAINILKGFGAKVIAYDKYPNAELQAEGLYVDTLDELYAQADAISLYVPGVPENHHLINADAIAKMKDGVVIMNAARGNLMDIDAIIDGLNSGKISDFGMDVYENEVACSMKIGLVKNSPDAKIADLIARENVMITPHTAFYTTKAVLEMVHQSFDAAVAFAKGEKPAIAVEY,test_WT_idx000633,d-erythrose +test_WT_idx005718,test,CC(=O)[C@@H](C)O,MKAVLWYDKKDVRVEEIEEPKVKENAVKIKVKWCGICGSDLHEYLGGPIFIPVGTPHPLSKSTAPVVLGHEFSGEVVEIGSKVTKFKAGDRVIVEPIVACGKCPACLEGKYNLCEALGFHGLCGSGGGFAEYTVFPEDFVHKIPDTMDYEKAALVEPMAVALHSLRVGNFTTGNTALVLGAGPIGLATIQCLKASGARIVIVFQRKSVRQEYAKKFGADVVLDPNEVDVIEEIKKLTGGVGVDTSFETTGANVGINTAIQALKYEGTAVITSVWEKNAEINPNDLVFTEKKVVGTLAYRHEFPSTIALMNDGRIKTDGYITKRIALEDIVKEGFETLTGPEKKKHVKIIVTPDKSLL,test_WT_idx005718,atp +test_MD_idx000048,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MSSGIHVALVTGGNKGIGLAIVRDLCRLFSGDVVLTARDVTRGQAAVQQLQAEGLSPRFHQLDIDDLQSIRALRDFLRKEYGGLDVLVNNAGIAFKVADPTPFHIQAEVTMKTNFFGTRDVATELLPLIKPQGRVVNVSSIMSVRALKSCSPELQQKFRSETITEEELVGLMNKFVEDTKKGVHQKEGWPSSAYGVTKIGVTVLSRIHARKLSEQRKGDKILLNACCPGWVRTDMAGPKATKSPEEGAETPVYLALLPPDAEGPHGQFVSEKRVEQW,test_MD_idx000048,nadh +test_MD_idx000034,test,OC1C(O)C(O)C(O)C(O)C1O,MSLRIGVIGTGAIGKEHINRITNKLSGAEIVAVTDVNQEAAQKVVEQYQLNATVYPNDDSLLADENVDAVLVTSWGPAHESSVLKAIKAQKYVFCEKPLATTAEGCMRIVEEEIKVGKRLVQVGFMRRYDSGYVQLKEALDNHVIGEPLMIHCAHRNPTVGDNYTTDMAVVDTLVAEIDVLHWLVNDDYESVQVIYPKKSKNALPHLKDPQIVVIETKGGIVINAEIYVNCKYGYDIQCEIVGEDGIIKLPEPSSISLRKEGRFSTDILMDWQRRFVAAYDVEIQDFIDSIQKKGEVSGPTAWDGYIAAVTTDACVKAQESGQKEKVELKEKPEFYQSFTTVQN,test_MD_idx000034,nad+ +test_MD_idx002259,test,N[C@H](CC(=O)O)C(=O)O,MKTIGILGGMGPLATAELFRRIVIKTPAKRDQEHPKVIIFNNPQIPDRTAYILGKGEDPRPQLIWTAKRLEECGADFIIMPCNTAHAFVEDIRKAIKIPIISMIEETAKKVKELGFKKAGLLATTGAIVSGVYEKEFSKYGVEIMTPTEDEQKDVMRGIYEGVKAGNLKLGRELLLKTAKILEERGAECIIAGCTEVSVVLKQDDLKVPLIDPMDVIAEVAVKVALEK,test_MD_idx002259,nadp+ +test_WT_idx007275,test,O=CCCO,MNFHHLAYWQDKALSLAIENRLFINGEYTAAAENETFETVDPVTQAPLAKIARGKSVDIDRAMSAARGVFERGDWSLSSPAKRKAVLNKLADLMEAHAEELALLETLDTGKPIRHSLRDDIPGAARAIRWYAEAIDKVYGEVATTSSHELAMIVREPVGVIAAIVPWNFPLLLTCWKLGPALAAGNSVILKPSEKSPLSAIRLAGLAKEAGLPDGVLNVVTGFGHEAGQALSRHNDIDAIAFTGSTRTGKQLLKDAGDSNMKRVWLEAGGKSANIVFADCPDLQQAASATAAGIFYNQGQVCIAGTRLLLEESIADEFLALLKQQAQNWQPGHPLDPATTMGTLIDCAHADSVHSFIREGESKGQLLLDGRNAGLAAAIGPTIFVDVDPNASLSREEIFGPVLVVTRFTSEEQALQLANDSQYGLGAAVWTRDLSRAHRMSRRLKAGSVFVNNYNDGDMTVPFGGYKQSGNGRDKSLHALEKFTELKTIWISLEA,test_WT_idx007275,cyanuric acid +test_MD_idx001736,test,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,MNLSLSDLHRQVSRLVQQESGDCTGKLRGNVAANKETTFQGLTIASGARESEKVFAQTVLSHVANIVLTQEDTAKLLQSTVKHNLNNYELRSVGNGNSVLVSLRSDQMTLQDAKVLLEAALRQESGARGHVSSHSHSVLHAPGTPVREGLRSHLDPRTPPLPPRERPHTSGHHGAGEARATAPSTVSPYGPEARAELSSRLTTLRNTLAPATNDPAYLQACGGEKLNRFRDIQCCRQTAVRADLNANYIQVGNTRTIACQYPLQSQLESHFRMLAENRTPVLAVLASSSEIANQRFGMPDYFRQSGTYGSITVESKMTQQVGLGDGIMADMYTLTIREAGQKTISVPVVHVGNWPDQTAVSSEVTKALASLVDQTAETKRNMYESKGSSAVADDSKLRPVIHCRAGVGRTAQLIGAMCMNDSRNSQLSVEDMVSQMRVQRNGIMVQKDEQLDVLIKLAEGQGRPLLNS,test_MD_idx001736,l-homoserine +test_WT_idx000592,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MAPKAKIVLVGSGMIGGVMATLIVQKNLGDVVLFDIVKNMPHGKALDTSHTNVMAYSNCKVSGSNTYDDLAGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKKNCPNAFIIVVTNPVDVMVQLLHQHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNAHIVGAHGNKMVLLKRYITVGGIPLQEFINNKLISDAELEAIFDRTVNTALEIVNLHASPYVAPAAAIIEMAESYLKDLKKVLICSTLLEGQYGHSDIFGGTPVVLGANGVEQVIELQLNSEEKAKFDEAIAETKRMKALA,test_WT_idx000592,"3,4-hexanedione" +test_MD_idx009151,test,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS,MQFEPLFNPKSVAVIGASDRKESVGYAVMNNMIKGGYKGNLYPVGRKPELFGKKCYAKIGQIEEKVDLAVIAIPAKFVPGVCIECGEAGVKGLIIITAGFAEAGEEGKKMCIEIQATCQKYNMRMIGPNCLGIINPRDGVNASFASVMPEAGGVAFISQSGALCTAILDWAANQHVGFSYFVSIGSSIDTDYADLFEFFAKDPKVTSILMYIESIKDAKKFVLRAREFAADKPIILLKAGKSSEGAAAAMSHTGSLAGNDAVYDAVFDRCGCIRVDSICDLWDCAHVLATQNIPQNNRLCIITNAGGPGVISTDRLVSVHGHLAKLSESTMNELNAFLSPFWSHSNPVDVLGDATAGVYQKTLDIVIKDPQIDGVVVVLTPQAMTDPVAVAKSLVEHGPYQKPVLASWMGQSEVEAGVKILEEGKIPNFETPERAVTAFGYIMRHPDIAAKLKEIPKYLDVQVDYEGAKKLIADVVADGRTTFTEYEGKMMFSKYGIPIKGMAKASTEDEAVAEAMKIGTPVVMKILSPDIMAKTDVGGVKVKLTTEEEIRKAYRDIMTSVKEKKPEARIHGVLLEKMVGFKYECIIGCKKDPLFGPVIVFGMGGVTVELYKDTNIALPPIGLQEADRLIDGTKISKLLRGYRGMPACDVEGLKKILVQFSKMIMDFPEISEVDINPLAVSYEEFLVLDAKIVLDKNMIGKEVPKYSHLVIQP,test_MD_idx009151,beta-d-glucose 1-phosphate +test_MD_idx000419,test,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MDRRGFNRRVLLGGAAAATSLSIAPEVAGAAPAAKGITARTAPAGGEVRHLKMYAEKLADGQMGYGFEKGKASVPGPLIEVNEGDTLHIEFTNTMDVRASLHVHGLDYEISSDGTAMNKSDVEPGGTRTYTWRTHKPGRRDDGTWRPGSAGYWHYHDHVVGTEHGTGGIRNGLYGPVIVRRKGDVLPDATHTIVFNDMTINNRKPHTGPDFEATVGDRVEIVMITHGEYYHTFHMHGHRWADNRTGILTGPDDPSRVIDNKITGPADSFGFQIIAGEGVGAGAWMYHCHVQSHSDMGFVGLFLVKKPDGTIPGYEPHEHGGATAKSGESGEPTGGAAAHEHEH,test_MD_idx000419,16-hydroxyhexadecanoic acid +test_MD_idx004909,test,O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1,MPVAGSELPRRPLPPAAQERDAEPRPPHGELQYLGQIQHILRCGVRKDDRTGTGTLSVFGMQARYSLRDEFPLLTTKRVFWKGVLEELLWFIKGSTNAKELSSKGVKIWDANGSRDFLDSLGFSTREEGDLGPVYGFQWRHFGAEYRDMESDYSGQGVDQLQRVIDTIKTNPDDRRIIMCAWNPRDLPLMKLPPCHALCQFYVVNSELSCQLYQRSGDMGLGVPFNIASYALLTYMIAHITGLKPGDFIHTLGDAHIYLNHIEPLKIQLQREPRPFPKLRILRKVEKIDDFKAEDFQIEGYNPHPTIKMEMAV,test_MD_idx004909,"5,6,7,8-tetrahydrofolate" +test_WT_idx010986,test,O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,MTISSAHPETEPKWWKEATIYQIYPASFKDSNNDGWGDMKGIASKLEYIKELGTDAIWISPFYDSPQDDMGYDIANYEKVWPTYGTNEDCFALIEKTHKLGMKFITDLVINHCSSEHEWFKESRSSKTNPKRDWFFWRPPKGYDAEGKPIPPNNWRSYFGGSAWTFDEKTQEFYLRLFCSTQPDLNWENEDCRKAIYESAVGYWLDHGVDGFRIDVGSLYSKVAGLPDAPVIDENSKWQLSDPFTMNGPRIHEFHQEMNKFIRNRVKDGREIMTVGEMRHATDETKRLYTSASRHELSELFNFSHTDVGTSPKFRQNLIPYELKDWKVALAELFRYVNGTDCWSTIYLENHDQPRSITRFGDDSPKNRVISGKLLSVLLVSLSGTLYVYQGQELGEINFKNWPIEKYEDVEVRNNYDAIKEEHGENSKEMKRFLEAIALISRDHARTPMQWSREEPNAGFSGPNAKPWFYLNESFREGINAEDESKDPNSVLNFWKEALRFRKAHKDITVYGYDFEFIDLDNKKLFSFTKKYDNKTLFAALNFSSDSIDFTIPNNSSSFKLEFGNYPRSEVDASSRTLKPWEGRIYISE,test_WT_idx010986,"d-arabinono-1,4-lactone" +test_WT_idx008249,test,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccccc1O,MAPLVKNHVEPPHAKILAIGTANPPNVYYQKDYPDFLFRVTKNEHRTDLREKFDRICEKSRTRKRYLYLTEEILNANPSIYTYGAPSLDVRQDMLNPEVPKLGQQAALKAIKEWGQPISKITHLIFCTASCVDMPGADFQLVKLLGLNPSVTRTMIYEAGCYAGATVLRLAKDFAENNEDARVLVVCAEITTVFFHGLTDTHLDILVGQALFADGASAVIVGANPEPEIESPLFEIVACRQTIIPNSEHGVVANIREMGFNYYLSGEVPKFVGGNVVDFLTKTFEKVDGKNKDWNSLFFSVHPGGPAIVDQVEEQLGLKEGKLRATRHVLSEYGNMGAPSVHFILDEMRKKSIEEGKATTGEGLEWGVVIGIGPGLTVETAVLRSESIPC,test_WT_idx008249,d-fructose 1-phosphate +test_MD_idx005458,test,OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,MDNLLRHLKISKEQITPVVLVVGDPGRVDKIKVVCDSYVDLAYNREYKSVECHYKGQKFLCVSHGVGSAGCAVCFEELCQNGAKVIIRAGSCGSLQPDLIKRGDICICNAAVREDRVSHLLIHGDFPAVGDFDVYDTLNKCAQELNVPVFNGISVSSDMFYPNKIIPSRLEDYSKANAAVVEMELATLMVIGTLRKVKTGGILIVDGCPFKWDEGDFDNNLVPHQLENMIKIALGACAKLATKYA,test_MD_idx005458,2-oxoglutarate +test_WT_idx005058,test,CC(C)O,MKVAVITGASRGIGEAIARALARDGYALALGARSVDRLEKIAHELMQEQGVEVFYHHLDVSKAESVEEFSKKVLERFGDVDVVVANAGLGYFKRLEELSEEEFHEMIEVNLLGVWRTLKAFLDSLKRTGGLALVTTSDVSARLIPYGGGYVSTKWAARALVRTFQIENPDVRFFELRPGAVDTYFGGSKPGKPKEKGYLKPDEIAEAVRCLLKLPKDVRVEELMLRSVYQRPEY,test_WT_idx005058,acetyl-coa +test_WT_idx013603,test,O=C(CO)[C@@H](O)[C@H](O)CO,MKPSAVNQILQQTQHFFARFDVHLPPFAHFSPAVWQQLDRQPWQEVFDLKLGWDVTAFGDDDFARKGLTLFTLRNGSPGGKPYAKGYAEKIMHCREAQVTPMHFHWRKREDIINRGGGNLIVELHNADTRDGLAETAVTVTLDGCRQTHAAGSRLRLAPGESICLTPAIYHSFWGEEGFGDVLVGEVSTVNDDDNDNRFLQPLSRFSQIEEDQPPQWLLCHEYLRFIA,test_WT_idx013603,hydroxylamine +test_WT_idx007571,test,N=C(O)C[C@@H](N)C(=O)O,MDTARIAVVGAGVVGLSTAVCISKLVPRCSVTIISDKFTPDTTSDVAAGMLIPHTYPDTPIHTQKQWFRETFNHLFAIANSAEAGDAGVHLVSGWQIFQSTPTEEVPFWADVVLGFRKMTEAELKKFPQYVFGQAFTTLKCECPAYLPWLEKRIKGSGGWTLTRRIEDLWELHPSFDIVVNCSGLGSRQLAGDSKIFPVRGQVLQVQAPWVEHFIRDGSGLTYIYPGTSHVTLGGTRQKGDWNLSPDAENSREILSRCCALEPSLHGACNIREKVGLRPYRPGVRLQTELLARDGQRLPVVHHYGHGSGGISVHWGTALEAARLVSECVHALRTPIPKSNL,test_WT_idx007571,cephalothin +test_MD_idx002116,test,CSC[C@H](N)C(=O)O,MAKRIVEPFRIKMVEKIRVPSREEREAALKEAGYNPFLLPSSAVYIDLLTDSGTNAMSDHQWAAMITGDEAFAGSRNYYDLKDKAKELFNYDYIIPAHQGRGAENILFPVLLKYKQKEGKAKNPVFISNFHFDTTAAHVELNGCKAINIVTEKAFDSETYDDWKGDFDIKKLKENIAQHGADNIVAIVSTVTCNSAGGQPVSMSNLKEVYEIAKQHGIFVVMDSARFCENAYFIKARDPKYKNATIKEVIFDMYKYADALTMSAKKDPLLNIGGLVAIRDNEEIFTLARQRCVPMEGFVTYGGLAGRDMAAMVQGLEEGTEEEYLHYRIGQVKYLGDRLREAGIPIQYPTGGHAVFVDCKKLVPQIPGDQFPAQAVINALYLESGVRAVEIGSFLLGRDPATGEQKHADMEFMRLTIARRVYTNDHMDYIADALIGLKEKFATLKGLEFEYEPPVLRHFTARLKPIE,test_MD_idx002116,nad+ +test_MD_idx003805,test,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MNKPIKNIVIVGGGTAGWMAASYLVRALQQQANITLIESAAIPRIGVGEATIPSLQKVFFDFLGIPEREWMPQVNGAFKAAIKFVNWRKSPDPSRDDHFYHLAGNVPNCDGVPLTHYWLRKREQGFQQPMEYACYPQPGALDGKLAPCLSDGTRQMSHAWHFDAHLVADFLKRWAVERGVNRVVDEVVDVRLNNRGYISNLLTKEGRTLEADLFIDCSGMRGLLINQALKEPFIDMSDYLLCDSAVASAVPNDDARDGVEPYTSSIAMNSGWTWKIPMLGRFGSGYVFSSHFTSRDQATADFLKLWGLSDNQPLNQIKFRVGRNKRAWVNNCVSIGLSSCFLEPLESTGIYFIYAALYQLVKHFPDTSFDPRLSDAFNAEIVHMFDDCRDFVQAHYFTTSRDDTPFWLANRHDLRLSDAIKEKVQRYKAGLPLTTTSFDDSTYYETFDYEFKNFWLNGNYYCIFAGLGMLPDRSLPLLQHRPESIEKAEAMFASIRREAERLRTSLPTNYDYLRSLRDGDAGLSRGQRGPKLAAQESL,test_MD_idx003805,penicillin n +test_MD_idx001501,test,N[C@@H](CC(=O)O)C(=O)O,MALVVQKYGGTSVGDLERIHKVAQRIAHYREKGHRLAVVVSAMGHTTDELIALAKRVNPRPPFRELDLLTTTGEQVSVALLSMQLWAMGIPAKGFVQHQIGITTDGRYGDARILEVNPARIREALDQGFVAVIAGAMGTTPEGEITTLGRGGSDTTAVAIAAALGAKECEIYTDTEGVYTTDPHLIPEARKLSVIGYDQMLEMAALGARVLHPRAVYYAKRYGVVLHVRSSFSYNPGTLVKEVAMEMDKAVTGVALDLDHAQIGLIGIPDQPGIAAKVFQALAERGIAVDMIIQGVPGHDPSRQQMAFTVKKDFAQEALEALEPVLAEIGGEAILRPDIAKVSIVGVGLASTPEVPAKMFQAVASTGANIEMIATSEVRISVIIPAEYAEAALRAVHQAFELDKA,test_MD_idx001501,nadph +test_WT_idx009976,test,Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1,MPMVAAVEFAKSPAEVLRVGSGFSLAGVDPESTPGYTGVKADGKALLAAQDARLAELQEKLFAEGKFGNPKRLLLILQAMDTAGKGGIVSHVVGAMDPQGVQLTAFKAPTDEEKSHDFLWRIEKQVPAAGMVGVFDRSQYEDVLIHRVHGWADAAELERRYAAINDFESRLTEQGTTIVKVMLNISKDEQKKRLIARLDDPSKHWKYSRGDLAERAYWDDYMDAYSVAFEKTSTEIAPWHVVPANKKWYARIAVQQLLLDALGGLQLDWPKADFDVAAERALVVES,test_WT_idx009976,"5beta-pregnane-3alpha,20alpha-diol" +test_WT_idx006635,test,O=C(O)c1cc(O)c(O)c(O)c1,MARVTTGITSSHIPALGAAIQTGTSDNDYWGPVFKGYQPIRDWIKQPGNMPDVVILVYNDHASAFDMNIIPTFAIGCAETFKPADEGWGPRPVPDVKGHPDLAWHIAQSLILDEFDMTIMNQMDVDHGCTVPLSMIFGEPEEWPCKVIPFPVNVVTYPPPSGKRCFALGDSIRAAVESFPEDLNVHVWGTGGMSHQLQGPRAGLINKEFDLNFIDKLISDPEELSKMPHIQYLRESGSEGIELVMWLIMRGALPEKVRDLYTFYHIPASNTALGAMILQPEETAGTPLEPRKVMSGHSLAQA,test_WT_idx006635,3-hydroxyphenylacetyl-coa +test_WT_idx007233,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MIQNNLQYLLKHPDISLEAPASNDYIEVNDAATGETLAWVKTYDRAGVEAAINRSAKAQAAWKKQTALARADVLLAWYNLMLEHKENLAQILTAEQGKPLAEARGEIGYAASFIRWFAEQARRIDGEVLTPTLPNQRLLVIKQAIGVTAAITPWNFPAAMITRKAGPAIAAGCSMLVKPAEQTPLTAYALEVLALQAGLPADVLINISGDAVEVGKTLCESDIVRKLSFTGSTQVGRILMQQCAPTIKKLSLELGGNAPVVVFDDANLEQAVQGIMASKYRNSGQTCVCANRIYVQDGIYDVLAERLVEAVSKLKVGDGRQEGSTQGPLIDEDAIAKVQSHIADATEKGATVRIGGQRSALGGTFFEPTVLTGVTQDMKVSKEETFGPLAPLFRFKTEDEAVAMANDTEFGLAAYLFTQSTARQWRVGEALEYGMVGINTGAISNEVAPFGGVKQSGLGREGSKFGIEEYVEMKYLCVDLSE,test_WT_idx007233,n-acetyl-dl-serine +test_WT_idx013591,test,O=C(CO)[C@H](O)[C@@H](O)CO,MKNYEKRYEILRGMLEEEGINVDEVEKKLKNFRIETPSWGYGDSGTRFAVFKQKGSARNIKEKLQDAAIVHKLTGICPTVALHIPWDMYDDWDELLKYAESLGVKPGAINPNLFQDDDYKLGSLTHPDKRVREKAIKHILDCIEIAKKLGSRDISLWLADGTNHPGQDDFRFRKHRLEESLKEVYSHLEPDMRLLIEYKFFEPAFYHTDIPDWGTAIILSKKLGDKAYVLVDLGHHPLGTNIEQIVAILLDEGKLGGFHFNNKKYADDDLTTGSINPYELFLIFNELVSAEQDGLKMDIAYMIDESHNLKNKIEEMIQSVENIFRTYAKALIVNRKALRRYQEEQDIVMAENTLVKAFETDVMPLIYKVREEIGVPLDPLKAFRESGYMEKVIKERG,test_WT_idx013591,acetoacetyl-coa +test_WT_idx010446,test,CCC1CCC(=O)O1,MVRISIAGGNEIDPGSMGLTLFHEHLRLITEVVRWNWPHLYNEDEELKRAIDAVNAAKKYGVKTIIDLTVAGIGCDVRFNEKVAKATGVNIIMGTGFYTYTEIPFYFKNRGIDSLVDAFVHDITIGIQGTNTRAAFVKAVIDSSGLTKDVEMAIRAAAKAHIKTDVPIITHSFVGNKSSLDLIRIFKEEGVDLARTVIGHVGDTDDISFIEQILREGAFIGLDRFGLDIYLPLDKRVKTAIELIKRGWIDQLLLSHDYCPTIDWYPPEVVRSTVPDWTMTLIFEKVIPRMRSEGITEEQINRVLIDNPRRLFTGR,test_WT_idx010446,4-hydroxytestosterone +test_WT_idx003133,test,CCCCCCCCCCCCCCCCOCC(O)COP(=O)([O-])OCC[N+](C)(C)C,MKGKLLKGVLSLGVGLGALYSGTSAQAEASTNQNDTLKVMTHNVYMLSTNLYPNWGQTERADLFGAADYIKNQDVVILNEVFDNSASDRLLGNLKKEYPNQTAVLGRSSGSEWDKTLGNYSSSTPEDGGVAIVSKWPIAEKIQYVFAKGCGPDNLSNKGFVYTKIKKNDRFVHVIGTHLQAEDSMCGKTSPASVRTNQLKEIQDFIKNKNIPNNEYVLIGGDMNVNKINAENNNDSEYASMFKTLNASVPSYTGHTATWDATTNSIAKYNFPDSLAEYLDYIIASKDHANPSYIENKVLQPKSPQWTVTSWFKNIRIMITLIIIQVEATISMK,test_WT_idx003133,h2o2 +test_WT_idx007010,test,O=C(O)CCCC(=O)C(=O)O,MTNLQTFELPTEVTGCAADISLGRALIQAWQKDGIFQIKTDSEQDRKTQEAMAASKQFCKEPLTFKSSCVSDLTYSGYVASGEEVTAGKPDFPEIFTVCKDLSVGDQRVKAGWPCHGPVPWPNNTYQKSMKTFMEELGLAGERLLKLTALGFELPINTFTDLTRDGWHHMRVLRFPPQTSTLSRGIGAHTDYGLLVIAAQDDVGGLYIRPPVEGEKRNRNWLPGESSAGMFEHDEPWTFVTPTPGVWTVFPGDILQFMTGGQLLSTPHKVKLNTRERFACAYFHEPNFEASAYPLFEPSANERIHYGEHFTNMFMRCYPDRITTQRINKENRLAHLEDLKKYSDTRATGS,test_WT_idx007010,2-nitrophenyl-beta-d-xylopyranoside +test_WT_idx005474,test,CC(=O)C(=O)[O-],MKLAVYSTKQYDKKYLQQVNESFGFELEFFDFLLTEKTAKTANGCEAVCIFVNDDGSRPVLEELKKHGVKYIALRCAGFNNVDLDAAKELGLKVVRVPAYDPEAVAEHAIGMMMTLNRRIHRAYQRTRDANFSLEGLTGFTMYGKTAGVIGTGKIGVAMLRILKGFGMRLLAFDPYPSAAALELGVEYVDLPTLFSESDVISLHCPLTPENYHLLNEAAFDQMKNGVMIVNTSRGALIDSQAAIEALKNQKIGSLGMDVYENERDLFFEDKSNDVIQDDVFRRLSACHNVLFTGHQAFLTAEALTSISQTTLQNLSNLEKGETCPNELV,test_WT_idx005474,2-oxoglutarate +test_WT_idx005564,test,COc1cc(/C=C/COC(C)=O)ccc1O,MEENGMKSKILIFGGTGYIGNHMVKGSLKLGHPTYVFSRPNSSKTTLLDEFQSLGAIMVKEELDEHEKLVELMKKVDIVICAFAIPQILDQFKILEAINAAGNIKRFLPSEFGVEEDRITALPPFEACIERKRVIRRAIEEANIPYTYVSANCFASYFVNYLLRLYDPKDEITVYGTGEARFAMNYEPDIGLYTIKVATDPRALNRVVIYRPSTNIITQLELISRWEKKIGKKFKKVHVSEEEIVALTRELPEPENIPIAILHCLFIDGVTMSYEFKENDVEASTLYPELKFTTIDELLDIFMHDPPPPASAAF,test_WT_idx005564,l-histidinol phosphate 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+test_WT_idx008644,test,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O,MFPSRRKAAQLPWEDGRSGLLSGGLPRKCSVFHLFVACLSLGFFSLLWLQLSCSGDVARAVRGQGQETSGPPRACPPEPPPEHWEEDASWGPHRLAVLVPFRERFEELLVFVPHMRRFLSRKKIRHHIYVLNQVDHFRFNRAALINVGFLESSNSTDYIAMHDVDLLPLNEELDYGFPEAGPFHVASPELHPLYHYKTYVGGILLLSKQHYRLCNGMSNRFWGWGREDDEFYRRIKGAGLQLFRPSGITTGYKTFRHLHDPAWRKRDQKRIAAQKQEQFKVDREGGLNTVKYHVASRTALSVGGAPCTVLNIMLDCDKTATPWCTFS,test_WT_idx008644,d-threonine +test_MD_idx006744,test,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccc(O)cc1,MHRTSNGSHATGGNLPDVASHYPVAYEQTLDGTVGFVIDEMTPERATASVEVTDTLRQRWGLVAGGAYCALAEMLATEATVAVVHEKGMMAVGQSNHTSFFRPVKEGHVRAEAVRIHAGSTTWFWDVSLRDDAGRLCAVSSMSIAVRPRRD,test_MD_idx006744,adp 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+test_WT_idx004840,test,CC(=O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MTVTDNPADTAGEATAGRPAFVSRSVLVTGGNRGIGLAIARRLAADGHKVAVTHRGSGAPDDLFGVQCDVTDSAAVDRAFKEVEEHQGPVEVLVANAGISKDAFLMRMTEERFEEVINTNLTGAFRCAQRASRTMQRKRFGRIIFIGSVSGMWGIGNQANYAAAKAGLIGMARSISRELAKAGVTANVVAPGYIDTEMTRALDERIQAGALDFIPAKRVGTAEEVAGAVSFLASEDASYIAGAVIPVDGGMGMGH,test_WT_idx004840,dump +test_WT_idx009387,test,CC(C)[C@H](N)C(=O)O,MELEKRLKEKLEAPTLDYEKYFSKKALGMKASEVRELLKLVESSDVISLAGGLPAPETFPVEIIAEITKEVLEKHAAQALQYGTTKGFTPLRLALAEWMRKRYDIPISKVDIMITSGSQQALDLIGRVFINPGDIVVVEAPTYLAALQAFKYYEPEFVQIPLDDEGMRVDLLEEKLQELEKEGKKVKLVYTIPTFQNPAGVTMSEKRRKRLLELASEYDFLIVEDNPYGELRYSGEPVKPIKAWDDEGRVMYLGTFSKILAPGFRIGWIAAEPHLIRKLEIAKQSVDLCTNPFSQVIAWKYVEGGHLDNHIPNIIEFYKPRRDAMLKALEEFMPEGVRWTKPEGGMFVWVTLPEGIDTKLMLEKAVAKGVAYVPGEAFFAHRDVKNTMRLNFTYVPEEKIREGIKRLAETIKEEMKK,test_WT_idx009387,nh3 +test_MD_idx003192,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MKVAVLPGDGIGPEVTEAALKVLRALDEAEGLGLAYEVFPFGGAAIDAFGEPFPEPTRKGVEEAEAVLLGSVGGPKWDGLPRKIRPETGLLSLRKSQDLFANLRPAKVFPGLERLSPLKEEIARGVDVLIVRELTGGIYFGEPRGMSEAEAWNTERYSKPEVERVARVAFEAARKRRKHVVSVHKANVLEVGEFWRKTVEEVGRGYPDVALEHQYVDAMAMHLVRSPARFDVVVTGNIFGDILSDLASVLPGSLGLLPSASLGRGTPVFEPVHGSAPDIAGKGIANPTAAILSAAMMLEHAFGLVELARKVEDAVAKALLETPPPDLGGSAGTEAFTATVLRHLA,test_MD_idx003192,h2o2 +test_WT_idx002697,test,O=P([O-])([O-])OP(=O)([O-])[O-],MSLSALHKYRLQYKPVLPKHIADIDNITIEEGAKTQSAVNQKELSELFKHTYGLPICNIVAGKNADIHRVIRCGFILSGGPAAGGHNVVAGLFDGLMKGNKENKLYGFRCGAGGILSNDYIEITAELVDKHRNTGGFDLVGSGRTKIETEEQFATAFKHITALKLNAMVVVGGDDSNTNAALLAEYFAAHGSDCVFVGVPKTIDGDLKNQYIETSFGFDTACKTYSELIGNIQRDAISSRKYWHFIKVMGRSASHIALEAALETQPTYCIISEEVEDKKMTVSQIASEIADIVIERHKKGLNFGVVLIPEGLVEFIPEVKALIKELNNLLAHKKEEYSKITEFSAQKAFVCENISESCAATFKNLPDNIAKQLLLDRDPHGNVNVSAIETESFVSGIVKAEIVKRGIKVPFTPVHHFFGYEGRCAFPSNFDSTYCYALGYTAFILLALKKTGQICCISGLQKPAEEWICGGVPLTIMMNMEQRNGEMKPVIKKALVEIEGKPFKFYQSKRAQWASAEDFVFPGAIQYFGPSEVCDQPTKTLLLEQN,test_WT_idx002697,syringaldazine 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+test_WT_idx006495,test,CC(=O)N1c2ccc(O)cc2Oc2cc(O)ccc21,MGVPFFSSLRCMVDLGPCWAGGLTAEMKLLLALAGLLAILATPQPSEGAAPAVLGEVDTSLVLSSMEEAKQLVDKAYKERRESIKQRLRSGSASPMELLSYFKQPVAATRTAVRAADYLHVALDLLERKLRSLWRRPFNVTDVLTPAQLNVLSKSSGCAYQDVGVTCPEQDKYRTITGMCNNRRSPTLGASNRAFVRWLPAEYEDGFSLPYGWTPGVKRNGFPVALARAVSNEIVRFPTDQLTPDQERSLMFMQWGQLLDHDLDFTPEPAARASFVTGVNCETSCVQQPPCFPLKIPPNDPRIKNQADCIPFFRSCPACPGSNITIRNQINALTSFVDASMVYGSEEPLARNLRNMSNQLGLLAVNQRFQDNGRALLPFDNLHDDPCLLTNRSARIPCFLAGDTRSSEMPELTSMHTLLLREHNRLATELKSLNPRWDGERLYQEARKIVGAMVQIITYRDYLPLVLGPTAMRKYLPTYRSYNDSVDPRIANVFTNAFRYGHTLIQPFMFRLDNRYQPMEPNPRVPLSRVFFASWRVVLEGGIDPILRGLMATPAKLNRQNQIAVDEIRERLFEQVMRIGLDLPALNMQRSRDHGLPGYNAWRRFCGLPQPETVGQLGTVLRNLKLARKLMEQYGTPNNIDIWMGGVSEPLKRKGRVGPLLACIIGTQFRKLRDGDRFWWENEGVFSMQQRQALAQISLPRIICDNTGITTVSKNNIFMSNSYPRDFVNCSTLPALNLASWREAS,test_WT_idx006495,p-nitrophenyl propionate +test_WT_idx008112,test,CC1=CC(=O)c2ccccc2C1=O,MAALLGIVSPVTFTGKHPVNSRSRRRTVVKCSNERRILFNRIAPVYDNLNDLLSLGQHRIWKNMAVSWSGAKKGDYVLDLCCGSGDLAFLLSEKVGSTGKVMGLDFSSEQLAVAATRQSLKARSCYKCIEWIEGDAIDLPFDDCEFDAVTMGYGLRNVVDRLRAMKEMYRVLKPGSRVSILDFNKSNQSVTTFMQGWMIDNVVVPVATVYDLAKEYEYLKYSINGYLTGEELETLALEAGFSSACHYEISGGFMGNLVAMR,test_WT_idx008112,l-tyrosine +test_MD_idx008796,test,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O,MMLSLRPYELWFVTGSQHLYGEEALKQVEEHSRTIVNELNRDSVFPFPLVFKPIVTTPEEIRNICLEANASEQCAGVVTWMHTFSPAKMWIGGLLELRKPLLHLHTQFNRDIPWDSIDMDFMNLNQSAHGDREYGFIGARMGVARKVVVGHWEDPEVRERLAKWMRTAVAFAESRHLKVARFGDNMREVAVTEGDKVGAQIQFGWSINGYGIGDLVQSIRDVSEQSVNELLDEYAELYDIVPAGRQDGPVRESIREQARIELGLKAFLQDGNFTAFTTTFEDLHGMKQLPGLAVQRLMAEGYGFGGEGDWKTAALVRLMKVMADGKGTSFMEDYTYHFEPGNEMILGAHMLEVCPTIAATRPRIEVHPLSIGGKEDPARLVFDGGEGAAVNASLIDLGHRFRLIVNEVDAVKPEYDMPKLPVARILWKPRPSLRDSAEAWILAGGAHHTSFSFAVTAEQLEDFAEMTGIECVVIKEHTSVSSFKNELRWNEVFWRGR,test_MD_idx008796,n(omega)-(l-arginino)succinate +test_WT_idx006456,test,CC(=O)OO,MTNSNHKNLTTNQGVPVGDNQNSRTAGHRGPSFLDDYHLIEKLAHFDRERIPERVVHARGAGAYGVFEVENSMEKHTRAAFLSEEGKQTDVFVRFSTVIHPKGSPETLRDPRGFAVKFYTEEGNYDLVGNNLPIFFIRDALKFPDMVHSLKPDPVTNIQDPDRYWDFMTLTPESTHMLTWLFSDEGIPANYAEMRGSGVHTFRWVNKYGETKYVKYHWRPSEGIRNLSMEEAAEIQANDFQHATRDLYDRIEKGNYPAWDLYVQLMPLSDYDELDYDPCDPTKTWSEEDYPLQKVGRMTLNRNPENFFAETEQAAFTPSALVPGIEASEDKLLQGRLFSYPDTQRHRLGANYVRIPVNCPYAPVHNNQQDSFMTTTRPSGHINYEPNRYDDQPKENPHYKESEPVLHGDRMVRQKIEKPNDFKQAGEKYRSYSEEEKQALIKNLTADLKDVNEKTKLLAICNFYRADEDYGQRLADSLGVDIRSYLQGSMK,test_WT_idx006456,isorhamnetin +test_WT_idx014150,test,COC1=C(OC)C(=O)C(CC=C(C)C)=C(C)C1=O,MLVKFRKCGQANIFRSISNVRKIYNVAKNNLKNNKDIERKEKIIILGSGWGGFNFLLNIDFKKYDVTLISPRNYFTFTPLLPCLCSGTLSVNVCTESIRNFLRKKNGYCGNYLQLECTDVFYEDKYINCIDIENNKVKLFYDYLIIAVGAKTNTFNINGVDKYAYFVKDIDDALKIRKKFLDILEKCTLPNISNEEKKKMLHVAVVGGGPTGVEVTAEFADFINKEVKINYKDIFNFISISIIEGGNNLLPTFTQNISDFTKENFHNLNINVLTNYYVIDVDKHSFHIQSSLNKNEKKKLSYGLLIWASGLAQTTLIQKFLKTIPVQANNAILKVDEKLRVIGIPSNNIYAIGDCKKIQPKLLHEHTNEIIKILTGNKLTSEALKLKQSELTKTFPQLSISKWDYEKNKKGEMTPQQFHDYLFEIDKNYKSPTPTAQNAKQEAYYLSNVFNNFIHTNQKFNIPSFIEKWKGSLAYIGNHQVVADLPYYELKGGRFSSTFWKVVYIQLLLSWKSRFHFFIDFIKTKWYGRPFIK,test_WT_idx014150,l-tryptophan +test_MD_idx001742,test,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,MNLSLSDLHRQVSRLVQQESGDCTGKLRGNVAANKETTFQGLTIASGARESEKVFAQTVLSHVANIVLTQEDTAKLLQSTVKHNLNNYELRSVGNGNSVLVSLRSDQMTLQDAKVLLEAALRQESGARGHVSSHSHSVLHAPGTPVREGLRSHLDPRTPPLPPRERPHTSGHHGAGEARATAPSTVSPYGPEARAELSSRLTTLRNTLAPATNDPRYLQACGGEKLNRFRDIQCCRQTAVRADLNANYIQVGNTRTIACQYPLQSQLESHFRMLAENRTPVLAVLASSSEIANQRFGMPDYFRQSGTYGSITVESKMTQQVGLGDGIMADMYTLTIREAGQKTISVPVVHVGNWPDQTAVSSEVTKALASLVDQTAETKRNMYESKGSSAVADDSKLRPVIHCRAGVGRTAQLIGAMCMNDSRNSQLSVEDMVSQMRVQRNGIMVAKDEQLDVLIKLAEGQGRPLLNS,test_MD_idx001742,(s)-1-phenylethanol +test_WT_idx011407,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,MAKNVVLDHDGNLDDFVAMVLLASNTEKVRLIGALCTDADCFVENGFNVTGKIMCLMHNNMNLPLFPIGKSAATAVNPFPKEWRCLAKNMDDMPILNIPENVELWDKIKAENEKYEGQQLLADLVMNSEEKVTICVTGPLSNVAWCIDKYGEKFTSKVEECVIMGGAVDVRGNVFLPSTDGTAEWNIYWDPASAKTVFGCPGLRRIMFSLDSTNTVPVRSPYVQRFGEQTNFLLSILVGTMWAMCTHCELLRDGDGYYAWDALTAAYVVDQKVANVDPVPIDVVVDKQPNEGATVRTDAEKYPLTFVARNPEAEFFLDMLLRSARAC,test_WT_idx011407,4-methylcatechol +test_MD_idx001518,test,O=C([O-])C[C@H](O)C(=O)[O-],MSEIVVSKFGGTSVADFDAMNRSADIVLSDANVRLVVLSASAGITNLLVALAEGLEPGERFEKLDAIRNIQFAILERLRYPNVIREEIERLLENITVLAEAAALATSPALTDELVSHGVLMSTLLFVEILRERDVQAQWFDVRKVMRTNDRFGRAEPDIAALAELAALQLLPRLNEGLVITQGFIGSENKGRTTTLGRGGSDYTAALLAEALHASRVDIWTDVPGIYTTDPRVVSAAKRIDEIAFAEAAEMATFGAKVLHPATLLPAVRSDIPVFVGSSKDPRAGGTLVCNKTENPPLFRALALRRNQTLLTLHSLNMLHSRGFLAEVFGILARHNISVDLITTSEVSVALTLDTTGSTSTGDTLLTQSLLMELSALCRVEVEEGLALVALIGNDLSKACGVGKEVFGVLEPFNIRMICYGASSHNLCFLVPGEDAEQVVQKLHSNLFE,test_MD_idx001518,"androst-4-ene-3,17-dione" +test_WT_idx006904,test,CCCCCCCCCCCCCC(=O)O,MSVSVLSPSRLLGDVSGILQAASLLILLLLLIKAVQLYLHRQWLLKALQQFPCPPSHWLFGHIQELQQDQELQRIQKWVETFPSACPHWLWGGKVRVQLYDPDYMKVILGRSDPKSHGSYRFLAPWIGYGLLLLNGQTWFQHRRMLTPAFHYDILKPYVGLMADSVRVMLDKWEELLGQDSPLEVFQHVSLMTLDTIMKCAFSHQGSIQVDRNSQSYIQAISDLNNLVFSRVRNAFHQNDTIYSLTSAGRWTHRACQLAHQHTDQVIQLRKAQLQKEGELEKIKRKRHLDFLDILLLAKMENGSILSDKDLRAEVDTFMFEGHDTTASGISWILYALATHPKHQERCREEIHSLLGDGASITWNHLDQMPYTTMCIKEALRLYPPVPGIGRELSTPVTFPDGRSLPKGIMVLLSIYGLHHNPKVWPNPEVFDPFRFAPGSAQHSHAFLPFSGGSRNCIGKQFAMNELKVATALTLLRFELLPDPTRIPIPIARLVLKSKNGIHLRLRRLPNPCEDKDQL,test_WT_idx006904,"1,4-dithiothreitol" +test_WT_idx011893,test,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)Cc3cccs3)[C@H]2SC1,AVASNGLIVRDGGRVLLVDTAWTDDQTAQILNWIKQEINLPVALAVVTHAHQDKMGGMDALHAAGIATYANALSNQLAPQEGLVAAQHSLTFAANGWVEPATAPNFGPLKVFYPGPGHTSDNITVGIDGTDIAFGGCLIKDSKAKSLGNLGDADTEHY,test_WT_idx011893,o2 +test_WT_idx010919,test,O=[N+]([O-])c1ccc(OS(=O)(=O)O)cc1,MQKISIIFNLFLSLGCLAFTFNGSASETKNEWITLGTMAGPIPNAKHSQPANAMLVNGNTYVVDAGDGTAGQLAKVGLDIKNVDAVFLSHLHFDHTGGLPAILSLRWQTSARNELVVYGPPGTQQTVDGIFEYMTYGTLGHYGVPGQVPAPANTNIKVVEVEDGTQLKLPDFTVDVIRNSHYSWPKGSEEWKKFQALSFKFSLQDYTVVYTGDTGPSSAVEKLSSGVDLLVSEMMDIDHTVNMIKETNPQMPKGKFIGIHKHLSKHHLSPKQVGELAKAANVGSLVITHMAPGLDTQAEIDFYTKQVASEYKGPISVAQDLNRYELKR,test_WT_idx010919,3-phosphohydroxypyruvate +test_WT_idx008300,test,COc1cc(C=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)O)ccc1O,MAMISLQAMRKAQRAQGPATILAVGTANPPNLYEQDTYPDYYFRVTNSEHKQELKNKFRLMCEKTMVKRRYLYLTPEILKERPKLCSYMEPSFDDRQDIVVEEVPKLAAEAAENAIKEWGGDKSAITHLVFCSISGIDMPGADYRLAQLLGLPLAVNRLMLYSQACHMGAAMLRIAKDIAENNRSARVLVVACEITVLSFRGPDERDFQALAGQAGFGDGAGAMIVGADPVLGVERPLYHIMSATQTTVPESEKAVGGHLREVGLTFHFFNQLPAIIADNVGNSLAEAFEPIGIKDWNNIFWVAHPGNWAIMDAIETKLGLEQSKLATARHVFSEFGNMQSATVYFVMDELRKRSAAENRATTGDGLRWGVLFGFGPGISIETVVLQSVPL,test_WT_idx008300,oxaloacetate +test_MD_idx008009,test,N=C(O)N=C1N=C(O)NC1(O)C(=O)O,MIALSQFNSLSKDEAAGLLAPCVALPAWGETLVSLRPFASRHALLQTAREAMANWGEDELNAALSAHPRIGEKPTGSQAHAALSRQEESSVDSENERLAQALREGNARYEARFGRVFLIRAKGRSGEEILQALTRRLQHTADEEVAEALAQLREITMLRLEGAIGE,test_MD_idx008009,ctp +test_MD_idx003216,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSKKFNGKVCLVTGAGGNIGLATALRLAEEGTAIALLSRNREALEKAEASVREKGVEARSYVCDVTSEEAVIGTVDSVVRDFGKIDFLFNNAGYQGAFAPVQDYPSDDFARVLTINVTGAFHVLKAVSRQMITQNYGRIVNTASMAGVKGPPNMAAYGTSKGAIIALTETAALDLAPYNIRVNAISPGYMGPGFMWERQVELQAKVGSQYFSTDPKVVAQQMIGSVPMRRYGDINEIPGVVAFLLGDDSSFMTGVNLPIAGG,test_MD_idx003216,h2o2 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blue 5 +test_WT_idx007002,test,CC1(C)C[C@H]2C=C(C(=O)O)[C@@H]3COC(=O)[C@]4(CO4)[C@]23C1,MTDLPRLPFDNPDIMGIAPQMLALQKEGPIARVGTAGEDAWLVTRYDEVRTLLADRRLRLSNPNPQPSAKSAARAFMVALMAGDDHETEPARHAQMRSLLIPRFSTRRLRLMKTRIEHHVDELLDQLAASAPPVDLHRVLSFRLPTMVVCDLLGVPLADRERFGQWARGTFDQSDNEHSANTFQQVVDYMLELVARKRVEPGDDILSELIAEKDGALSDADIAHLGNAVLLFGYETTIVRIDLGTLLLLRNPVQRAQLAEDPGLAPAAVEEILRLGVGGKGSNALIPRYAHGDITVGETVIRTGDAVMLAIGAANYDDRAFPDGGLFDLTRVRPRSHLAFGHGARHCIGRTLARIELTAVFERLFRRLPDLRLAVPEESLRWQEHRITGGFDEIPVTF,test_WT_idx007002,p-nitrophenyl-beta-d-xylopyranoside +test_MD_idx001530,test,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MTAIAPVITIDGPSGAGKGTLCKAMAEALQWHLLDSGAIYRVLALAALHHHVDVASEDALVPLASHLDVRFVSTNGNLEVILEGEDVSGEIRTQEVANAASQVAAFPRVREALLRRQRAFRELPGLIADGRAMGTVVFPDAPVKIFLDASSEERAHRRMLQLQEKGFSVNFERLLAEIKERDDRDRNRAVAPLVPAADALVLDSTTLSIEQVIEKALQYARQKLALA,test_MD_idx001530,udpglucose 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+test_MD_idx000695,test,O=C(O)[C@@H]1CC(O)=NC(O)=N1,MISKLKPQFMFLPKKHILSYCRKDVLNLFEQKFYYTSKRKESNNMKNESLLRLINYNRYYNKIDSNNYYNGGKILSNDRQYIYSPLCEYKKKINDISSYVSVPFKINIRNLGTSNFVNNKKDVLDNDYIYENIKKEKSKHKKIIFLLFVSLFGLYGFFESYNPEFFLYDIFLKFCLKYIDGEICHDLFLLLGKYNILPYDTSNDSIYACTNIKHLDFINPFGVAAGFDKNGVCIDSILKLGFSFIEIGTITPRGQTGNAKPRIFADVESRSIINSCGFNNMGCDKVTENLILFRKRQEEDKLLSKHIVGVSIGKNKDTVNIVDDLKYCINKIGRYADYIAINVSSPNTPGLRDNQEAGKLKNIILSVKEEIDNLEKNNIMNDESTYNEDNKIVEKKNNFNKNNSHMMKDAKDNFLWFNTTKKKPLVFVKLAPDLNQEQKKEIADVLLETNIDGMIISNTTTQINDIKSFENKKGGVSGAKLKDISTKFICEMYNYTNKQIPIIASGGIFSGLDALEKIEAGASVCQLYSCLVFNGMKSAVQIKRELNHLLYQRGYYNLKEAIGRKHSKS,test_MD_idx000695,l-ribulose 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+test_WT_idx008378,test,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MAEPSQAPTPAPAAQPRPLQSPAPAPTPTPAPSPASAPIPTPTPAPAPAPAAAPAGSTGTGGPGVGSGGAGSGGDPARPGLSQQQRASQRKAQVRGLPRAKKLEKLGVFSACKANETCKCNGWKNPKPPTAPRMDLQQPAANLSELCRSCEHPLADHVSHLENVSEDEINRLLGMVVDVENLFMSVHKEEDTDTKQVYFYLFKLLRKCILQMTRPVVEGSLGSPPFEKPNIEQGVLNFVQYKFSHLAPRERQTMFELSKMFLLCLNYWKLETPAQFRQRSQAEDVATYKVNYTRWLCYCHVPQSCDSLPRYETTHVFGRSLLRSIFTVTRRQLLEKFRVEKDKLVPEKRTLILTHFPKFLSMLEEEIYGANSPIWESGFTMPPSEGTQLVPRPASVSAAVVPSTPIFSPSMGGGSNSSLSLDSAGAEPMPGEKRTLPENLTLEDAKRLRVMGDIPMELVNEVMLTITDPAAMLGPETSLLSANAARDETARLEERRGIIEFHVIGNSLTPKANRRVLLWLVGLQNVFSHQLPRMPKEYIARLVFDPKHKTLALIKDGRVIGGICFRMFPTQGFTEIVFCAVTSNEQVKGYGTHLMNHLKEYHIKHNILYFLTYADEYAIGYFKKQGFSKDIKVPKSRYLGYIKDYEGATLMECELNPRIPYTELSHIIKKQKEIIKKLIERKQAQIRKVYPGLSCFKEGVRQIPVESVPGIRETGWKPLGKEKGKELKDPDQLYTTLKNLLAQIKSHPSAWPFMEPVKKSEAPDYYEVIRFPIDLKTMTERLRSRYYVTRKLFVADLQRVIANCREYNPPDSEYCRCASALEKFFYFKLKEGGLIDK,test_WT_idx008378,mg2+ +test_WT_idx007593,test,N=C(O)CC[C@H](N)C(=O)O,KSFFRSLVAASLVIVSYSADTTSVPFDAESRDQIFQHHARSVISGYTNTLGEKNISVPSSPPGGERVGILGAGIGGLYSALILQSLDVPFEIIEASNRVGGRLFTHKFPNGGKYDYYDVGAMRYPLPKSDDKGNYQPGVMQRVGQLFTYLGMHKQLIPYYFKSNKSPGFQYFNGVRARIGEGSSFDAPALGINSSLIDIGVTKIVNDAVGPFAQALFDDLQKHTTTGWDDMMKNDAYSTRSYFSFKYLPSPSFGLPSEHFSTRVINWLETFDKSTGWYDRGLTETVLEAIAFGEVGDGEVDWRCIDGGSHVLPDTIAAFLHKKGGNAFVMNASVTAIGLENPNKEDSPMVVVAGGQKRKYSHVISTLPLPVLRTVDLKNSKLDIVQSNALRKLQYGPSIKIGILFKEPWWTTGQDKNGEKFDLVGGQSYTDLPIRTVVYPSYGVNTNAPSNTLIASYCWTNDAERMGSLIGTGKKTYEEQLEHLVLSNLAAVHNTDYQYLKDRLVDVHSWDWNHNPLTMGAFAFFGPGDFQDLYTSLNRPAANGKLHFAGEALSVRHAWVVGALDSAWRAVYNYLYVTDPAKLPKFFELWGKNAEWFEQPGDGKEPNSDNSLLEKFVRRTHGTVSV,test_WT_idx007593,piperacillin 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+test_WT_idx003096,test,N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)O,MAEQVTKSVLFVCLGNICRSPIAEAVFRKLVTDQNISDNWVIDSGAVSDWNVGRSPDPRAVSCLRNHGINTAHKARQVTKEDFVTFDYILCMDESNLRDLNRKSNQVKNCRAKIELLGSYDPQKQLIIEDPYYGNDADFETVYQQCVRCCRAFLEKVR,test_WT_idx003096,h2o2 +test_WT_idx008269,test,OCc1cccc(O)c1,MASSPASLVFKVHRREPELIKPAKPTPHEFKLLSDIDDQEGLRFHIPVIQFYRHNPSVQGKDPVKVIREAIAKTLVFYYPFAGRLREGQNRKLMVECTGEGILFIEADADVTLEQFGDALQPPFPCLEELIFDVPGSSGVLNCPLLLIQVTRLKCGGFIFGLRLNHTMSDASGIVQFMAAVGEMARGATTPSVPAVWERHVLNARNPPRVTCIHREYEEVADTNGTIIPLDDMAHRSFFFGPSEISALRKLIPPHLSRCSTFEILTACLWKCRTIALQPDPTEEMRIICIVNAREKFNPPLPTGYYGNGFAFPVAVATAGELSEKPFGYALELVRKAKADVTEEYMRSVASLMVTKGRPHFTVVRAYLVSDLRSAGFEVVDFGWGNAIYGGAAKGGVGAIPGVASFLIPFKNKKGENGIVVPFCLPAPAMERFVEELDGMLKGQLQSGQTHSKFIASSL,test_WT_idx008269,"7,8-dihydroneopterin" 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+test_WT_idx010724,test,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,MGFLRNRIVGITLAGAVALGSAGTGSAAMETAKKKEEPKVKNVIMMVMDGTSSSAPTLARWYKGEPLAMDQIVSGGVRTYSAESAITDSAPAATAMATGRKSNSSYIGVLPSKVNTPGVEKVREKDHYRPVANVLEGAKQKGKATGIIATSEIQHATPAGYSGHHKDRNNFEVLGEQQVYQNMDVVLGGGKESLQPGTKDKSREDGEDLVKVLKDKKYDFVETKDQLLKSKSKKIWGAFSQRDLAYDMDRRATHPEQPTIAEMTKKSIQTLSKDKDGFFLFVEGSKPDWAAHQNDPIGMISDVLAFDNAVKEALDFAKKDKHTMVIAVSDHGNSGISIGNSNTTKGYDTTPVSAYVDPLKKAKMTVEGATGKLKDDLSNIEEAAKLYGLDDLTPAEKEQLKSVKNKKEAASLFTKLLSNRANIGFTTGGHTGEDVFLYSYGPEKPQGLVENTDIAKTMAKAMGFNLDKLTNELFIEAKQAFKKAGASVTIDQKDPANPVLVAARKKAKAEMPVNKNIIRINGKEYELDSVIVESNGSFYVPKEAVQLFKKYAR,test_WT_idx010724,"5beta-androstane-3beta,17beta-diol" 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+test_MD_idx007948,test,O=C([O-])C(=O)c1ccccc1,MASVHGTTYELLRRQGIDTVFGNPGMNELPFLKDFPEDFRYILALQEACVVGIADGYAQASRKPAFINLHSAAGTGNAMGALSNAWNSHSPLIVTAGQQTRAMIGVEALLTNVDAANLPRPLVKWSYEPASAAEVPHAMSRAIHMASMAPQGPVYLSVPYDDWDKDADPQSHHLFDRHVSSSVRLNDQDLDILVKALNSASNPAIVLGPDVDAANANADCVMLAERLKAPVWVAPSAPRCPFPTRHPCFRGLMPAGIAAISQLLEGHDVVLVIGAPVFRYHQYDPGQYLKPGTRLISVTCDPLEAARAPMGDAIVADIGAMASALANLVEESSRQLPTAAPEPAKVDQDAGRLHPETVFDTLNDMAPENAIYLNESTSTTAQMWQRLNMRNPGSYYFCAAGGLGFALPAAIGVQLAEPERQVIAVIGDGSANYSISALWTAAQYNIPTIFVIMNNGTYGALRWFAGVLEAENVPGLDVPGIDFRALAKGYGVQALKADNLEQLKGSLQEALSAKGPVLIEVSTVSPVK,test_MD_idx007948,mg2+ 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alcohol +test_MD_idx002696,test,C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12,MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYPPWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY,test_MD_idx002696,syringaldazine 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+test_WT_idx010818,test,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MCPRAARAPATLLLALGAVLWPAAGAWELTILHTNDVHSRLEQTSEDSSKCVNASRCMGGVARLFTKVQQIRRAEPNVLLLDAGDQYQGTIWFTVYKGAEVAHFMNALRYDAMALGNHEFDNGVEGLIEPLLKEAKFPILSANIKAKGPLASQISGLYLPYKVLPVGDEVVGIVGYTSKETPFLSNPGTNLVFEDEITALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHSNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKIEFDERGNVISSHGNPILLNSSIPEDPSIKADINKWRIKLDNYSTQELGKTIVYLDGSSQSCRFRECNMGNLICDAMINNNLRHADETFWNHVSMCILNGGGIRSPIDERNNGTITWENLAAVLPFGGTFDLVQLKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDLSRKPGDRVVKLDVLCTKCRVPSYDPLKMDEVYKVILPNFLANGGDGFQMIKDELLRHDSGDQDINVVSTYISKMKVIYPAVEGRIKFSTGSHCHGSFSLIFLSLWAVIFVLYQ,test_WT_idx010818,"(2r,3s)-3-isopropylmalate" 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+test_MD_idx003174,test,O=CC(=O)O,MEVGFLGLGIMGKAMSMNLLKNGFKVTVWNRTLSKCDELVEHGASVCESPAEVIKKCKYTIAMLSDPCAALSVVFDKGGVLEQICEGKGYIDMSTVDAETSLKINEAITGKGGRFVEGPVSGSKKPAEDGQLIILAAGDKALFEESIPAFDVLGKRSFYLGQVGNGAKMELIVNMIMGSMMNAFSEGLVLADKSGLSSDTLLDILDLGAMTNPMFKGKGPSMNKSSYPPAFPLKHQQKDMRLALALGDENAVSMPVAAAANEAFKKARSLGLGDLDFSAVIEAVKFSRE,test_MD_idx003174,h2o2 +test_WT_idx007706,test,O=C(O)[C@H]1CCCN1,MRVLVLGSGVIGTASAYYLARAGFEVVVVDRQDGPALETSFANAGQVSPGYASPWAAPGIPLKAMKWLLEKHAPLAIKLTSDPSQYAWMLQMLRNCTAERYAVNKERMVRLSEYSRDCLDELRAETGIAYEGRTLGTTQLFRTQAQLDAAGKDIAVLERSGVPYEVLDRDGIARVEPALAKVADKLVGALRLPNDQTGDCQLFTTRLAEMAKGLGVEFRFGQNIERLDFAGDRINGVLVNGELLTADHYVLALGSYSPQLLKPLGIKAPVYPLKGYSLTVPITNPEMAPTSTILDETYKVAITRFDQRIRVGGMAEIAGFDLSLNPRRRETLEMITTDLYPEGGDISQATFWTGLRPATPDGTPIVGATRYRNLFLNTGHGTLGWTMACGSGRYLADLMAKKRPQISTEGLDISRYSNSPENAKNAHPAPAH,test_WT_idx007706,penicillin g +test_MD_idx005289,test,OC[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O,MRYGHFDDEAREYVITTPHTPYPWINYLGSEQFFSLLSHQAGGYSFYRDAKMRRLTRYRYNNIPADAGGRYLYVNDGGDVWTPSWLPVKADLDHFEARHGLGYSTITGERNGVRVETLFFVPVGENAEVQKVTVTNTSDSYKSLTLFSFVEFCLWDAQDDQTDYQRNLSIGEVEVEQESPHGSAIYHRTEYRERRDHYAVFAVNTQAEGFDTDRDTFVGAYNSLGEAAVPLKGESANSVASGWYPIGSHSVAVSLAPGESRELVYVLGYVENPDEEKWADDAKQVVNKERAHALLSRFATSEQTDAAFAALKDYWTDLLSTYSVSSNDEKLDRMVNIWNQYQCMVTFNMSRSASFFETGIGRGMGFRDSNQDLLGFVHLIPERARERIIDIASTQFADGSAYHQYQPLTKRGNNDIGSGFNDDPLWLIAGTAAYIKETGDFSILDEPVPFDNEPGSEVPLFEHLTRSFEFTVTHRGPHGLPLIGRADWNDCLNLNCFSTTPGESFQTIENQAGGVAESTFIAAQFVLYGEQYAELAARRGLADVADRARGHVAEMRDALLTDGWDGSWFLRAYDYYGNPIGTDAHDEGKIWIEPQGFAVMAGVGVGEGPQDTDAPAIKALDSVNEMLATDHGMVLQYPAYTTYQVHMGGVSTYPPGYKENGGIFCHANPWVIIAETVVGRGGRAFDYYKRITPAYREDISDVHRLEPYVYAQMIAGKEAVRHGEAKNSWLTGTAAWNFVTVSQYLLGVRPEYDGLVVDPQIGPDVPSFTVTRVARGATYEITVTNSGTDGSRGRLVVDGTPVEGNLVPYAPAGSTVRVDVTL,test_MD_idx005289,"1-chloro-2,4-dinitrobenzene" +test_WT_idx012292,test,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MNPFHDLEPGPDVPEVVYAIIEIPKGSRNKYELDKKTGLLKLDRVLYSPFFYPVDYGIIPRTWYEDDDPFDIMVIMREPVYPLTIIEARPIGLFKMIDSGDKDYKVLAVPVEDPYFKDWKDIDDVPKAFLDEIAHFFKRYKELQGKEIIVEGWEGAEAAKREILRAIEMYKEKFGKKE,test_WT_idx012292,3-iodo-l-tyrosine +test_MD_idx004042,test,COc1cc(C=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)O)ccc1O,MPAAAPAPTAANTTSSGSGQTVCVTGAGGFIASWIVKLLLERGYTVRGTVRNPDDSKNSHLKELEGAEERLTLHKVDLLDLESVKAVINGCDGIIHTASPVTDNPEEMVEPAVNGAKNVIIAAAEAKVRRVVFTSSIGAVYMDPSRNIDEVVDESCWSNLEYCKNTKNWYCYGKAVAEQAAWDEAKARGVDLVVVNPVLELGPLLQSTMNASTIHILKYLTGSAKTYANATQAYVHVKDVALAHVLVYEIPSASGRYLCSESSLHRGELVEILAKYFPEYPIPTKCSDEKNPRAKAYTFSNKRLKDLGLEFTPVHQCLYDTVKSLQDKGHLPLPTK,test_MD_idx004042,feruloyl-coa 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+test_MD_idx001450,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTACGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,test_MD_idx001450,5alpha-androstane-3alpha-ol-17-one +test_MD_idx003059,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MHIGLVGLGRMGLNLALNMLDHGHEVRGYEIDKATVDKAAAQGIKGAYSLEELAGQLKTPRLVWLMIPAGKAVDEVIEQLAPLLAPGDIIVDGGNSHYRDTLRRYKFLKEKGIHLVDSGTSGGVEGARHGACCMVGAEDEVFAYLEPLFKDITVPGGYLHTGPPGSGHYVKMVHNGIEYGMMQAIGEGMEVLAGAPFKLDLKEVARVWRHGSVIRGWLMDLMEKALAKDNTLDGIKDIAYSSGEGLWTIEEALRLKVPAPVITAALLMRYRSEQEESFATKVVAALRHEFGGHDVARK,test_MD_idx003059,h2o2 +test_WT_idx010229,test,C[C@@H]1N=C(O)N[C@@H]1CCCCCC(=O)O,MTQAATRPTNDAGQDGGNNSDILVVARQQVLQRGEGLNQDQVLAVLQLPDDRLEELLALAHEVRMRWCGPEVEVEGIISLKTGGCPEDCHFCSQSGLFASPVRSAWLDIPSLVEAAKQTAKSGATEFCIVAAVRGPDERLMAQVAAGIEAIRNEVEINIACSLGMLTAEQVDQLAARGVHRYNHNLETARSFFANVVTTHTWEERWQTLSMVRDAGMEVCCGGILGMGETLQQRAEFAAELAELGPDEVPLNFLNPRPGTPFADLEVMPVGDALKAVAAFRLALPRTMLRFAGGREITLGDLGAKRGILGGINAVIVGNYLTTLGRPAEADLELLDELQMPLKALNASL,test_WT_idx010229,shikimate 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+test_WT_idx007041,test,O=Cc1ccccc1,MKFDKPAGENPIDQLKVVGRPHDRIDGPLKTTGTARYAYEWHEEAPNAAYGYIVGSAIAKGRLTALDTDAAQKAPGVLAVITASNAGALGKGDKNTARLLGGPTIEHYHQAIALVVAETFEQARAAASLVQAHYRRNKGAYSLADEKQAVNQPPEDTPDKNVGDFDGAFTSAAVKIDATYTTPDQSHMAMEPHASMAVWDGNKLTLWTSNQMIDWCRTDLAKTLKVPVENVRIISPYIGGGFGGKLFLRSDALLAALAARAVKRPVKVMLPRPSIPNNTTHRPATLQHLRIGADQSGKITAISHESWSGNLPGGTPETAVQQSELLYAGANRHTGLRLATLDLPEGNAMRAPGEAPGLMALEIAIDELAEKAGIDPVEFRILNDTQVDPADPTRCFSRRQLIECLRTGADKFGWKQRNATPGQVRDGEWLVGHGVAAGFRNNLLEKSGARVHLEQNGTVTVETDMTDIGTGSYTILAQTAAEMLGVPLEQVAVHLGDSSFPVSAGSGGQWGANTSTSGVYAACMKLREMIASAVGFDPEQSQFADGKITNGTRSATLHEATAGGRLTAEESIEFGTLSKEYQQSTFAGHFVEVGVHSATGEVRVRRMLAVCAAGRILNPKTARSQVIGAMTMGMGAALMEELAVDDRLGYFVNHDMAGYEVPVHADIPKQEVIFLDDTDPISSPMKAKGVGELGLCGVSAAIANAVYNATGIRVRDYPITLDKLLDKLPDVV,test_WT_idx007041,laminarin 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+test_WT_idx000080,test,CCCCCCO,MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAAGICRSDEHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRICKNPESNYCLKNDLGNPRGTLQDGTRRFTCSGKPIHHFVGVSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSINPMLLLTGRTWKGAIFGGFKSKESVPKLVADFMAKKFSLDALITNILPFEKINEGFDLLRSGKSIRTVLTF,test_WT_idx000080,ethanol +test_MD_idx001512,test,N[C@@H](CC(=O)O)C(=O)O,MSEIVVSKFGGTSVADFDAMNRSADIVLSDANVRLVVLSASAGITNLLVALAEGLEPGERFEKLDAIRNIQFAILERLRYPNVIREEIERLLENITVLAEAAALATSPALTDELVSHGSLMSTLLFVEILRERDVQAQWFDVRKVMRTNDRFGRAEPDIAALAELAALQLLPRLNEGLVITQGFIGSENKGRTTTLGRGGSDYTAALLAEALHASRVDIWTDVPGIYTTDPRVVSAAKRIDEIAFAEAAEMATFGAKVLHPATLLPAVRSDIPVFVGSSKDPRAGGTLVCNKTENPPLFRALALRRNQTLLTLHSLNMLHSRGFLAEVFGILARHNISVDLITTSEVSVALTLDTTGSTSTGDTLLTQSLLMELSALCRVEVEEGLALVALIGNDLSKACGVGKEVFGVLEPFNIRMICYGASSHNLCFLVPGEDAEQVVQKLHSNLFE,test_MD_idx001512,nadh 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+test_WT_idx004437,test,CCCCCCCCCC/C=C/CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MAAVTWSRARCWCPSLLQVLRLPVTKLHLGRPAMRATQQDFENAMNQVKLLKKDPGNEVKLRLYALYKQATEGPCTMPKPGVFDFVNKAKWDAWNALGSLPKETARQNYVDLVSSLSSSSEASSQGKGGADGKAQESKGILVTSEGGITKITFNRPSKKNAITFQMYQDIILALKNASTDDTVITVFTGAGDYYSSGNDLTNFTSASGGMEEAANKGAIVLREFVNTFIDFPKPLVAVVNGPAVGISVTLLGLFDAVYASDRATFHTPFSHLGQSPEACSSYTFPKMMGSAKAAEMLLFGKKLTAREAWAQGLVTEVFPESTFETEVWTRLKTYAKLPPNSMRISKELIRKNEKEKLHAVNEEECTTLRARWLSEECINAIMSFVTRKPKL,test_WT_idx004437,d-alanine +test_WT_idx004396,test,O[C@@H]1[C@@H](O)[C@@H](O)OC[C@H]1O,MAYFPNVSKITYSGKQLKSGLSFNHYNPKELVGGKTMEEQLRFSVAFWHTFTESGTDPFGAGSKIRPWDRFTGMDLAKARVEAAFEFFEKLGNPYFCFHDRDIAPEGDTLRETNKNLDVIVAMIKDYMKTSKVKLLWNTANMFTNPRFVHGAASSCNADVFAYAAAQVKKGLEVGKELGAENYVFWGGREGYETLLNTDLKLEQDNLARFFHMAVDYAKEIGFDAQFLLEPKPKEPTKHQYDFDAATTIAFLKTYDLDQHFKLNLEANHATLAGHTFEHEIRVARTHGLLGSLDANQGDPLLGWDTDEFPTDLYSTTLAMYEVLKNGGLGRGGLNFDAKTRRASFTDEDLFYAHIAGMDSFALGLKVANRLIEDRVFDAFIEERYSSYKEGIGADIVSGKADFKSLENYILDKKEIINQSGRLEQLKNTLNHYIVQEAYQSVNA,test_WT_idx004396,l-glutamate +test_WT_idx005509,test,N[C@@H](CC=O)C(=O)O,MASFSAAVAQFSRVSPSHTSLHSHSHGTLFQSQCRPFFLSRTSHSLRKGLTLPRGREAPSTSVRASFTDVSPNVSLEEKQLPKGETWSVHKFGGTCVGTSQRIKNVADIILKDDSERKLVVVSAMSKVTDMMYDLIHKAQSRDESYTAALNAVLEKHSATAHDILDGDNLATFLSKLHHDISNLKAMLRAIYIAGHATESFTDFVVGHGELWSAQMLSLVIRKNGTDCKWMDTRDVLIVNPTGSNQVDPDYLESEQRLEKWYSLNPCKVIIATGFIASTPQNIPTTLKRDGSDFSAAIMGALFKARQVTIWTDVDGVYSADPRKVSEAVILKTLSYQEAWEMSYFGANVLHPRTIIPVMRYGIPIMIRNIFNLSAPGTKICHPSVNDHEDSQNLQNFVKGFATIDNLALVNVEGTGMAGVPGTASAIFGAVKDVGANVIMISQASSEHSVCFAVPEKEVKAVAEALQSRFRQALDNGRLSQVAVIPNCSILAAVGQKMASTPGVSASLFNALAKANINVRAIAQGCSEYNITVVVKREDCIKALRAVHSRFYLSRTTIAMGIIGPGLIGSTLLEQLRDQASTLKEEFNIDLRVMGILGSKSMLLSDVGIDLARWRELREERGEVANMEKFVQHVHGNHFIPNTALVDCTADSVIAGYYYDWLRKGIHVVTPNKKANSGPLDQYLKLRALQRQSYTHYFYEATVGAGLPIVSTLRGLLETGDKILQIEGIFSGTLSYIFNNFKDGRAFSEVVSEAKEAGYTEPDPRDDLSGTDVARKVIILARESGLKLELSNIPVESPVPEPLRACASAQEFMQELPKFDQEFTKKQEDAENAGEVLRYVGVVDVTNKKGVVELRRYKKDHPFAQLSGSDNIIAFTTRRYKDQPLIVRGPGAGAQVTAGGIFSDILRLASYLGAPS,test_WT_idx005509,l-alanine +test_WT_idx005062,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MQNFTFRNPTKLIFGRGQIEQLKEEVPKYGKKVLLVYGGGSIKRNGLYDEVMSLLTDIGAEVVELPGVEPNPRLSTVKKGVDICRREGIEFLLAVGGGSVIDCTKAIAAGAKFDGDPWEFITKKATVTEALPFGTVLTLAATGSEMNAGSVITNWETKEKYGWGSPVTFPQFSILDPTYTMTVPKDHTVYGIVDMMSHVFEQYFHHTPNTPLQDRMCEAVLKTVIEAAPKLVDDLENYELRETIMYSGTIALNGFLQMGVRGDWATHDIEHAVSAVYDIPHAGGLAILFPNWMKHVLDENVSRFAQLAVRVFDVDPTGKTERDVALEGIERLRAFWSSLGAPSRLADYGIGEENLELMADKAMAFGEFGRFKTLNRDDVLAILRASL,test_WT_idx005062,l-serine +test_WT_idx011878,test,CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O,MKKSLSATLISALLAFSAPGFSAADNVAAVVDSTIKPLMAQQDIPGMAVAVSVKGKPYYFNYGFADVQAKQPVTENTLFELGSVSKTFTGVLGAVSVAKKEMTLNDPAEKYQPELALPQWKGITLLDLATYTAGGLPLQVPDAVKSRADLLHFYQQWQPSRKPGDMRLYANSSIGLFGALTANAAGMPYDQLLTARILAPLGLSHTFITVPESAQSQYAYGYKNKKPVRVSPGQLDAESYGVKSASKDMLRWAEMNMEPSRAGNADLEMAMYLAQTRYYKTAAINQGLGWEMYDWPQQKDMIINGVTNEVALQPHPVTDNQVQPYNRASWVHKTGATTGFGAYVAFIPEKQVAIVILANKNYPNTERVKAAQAILSALE,test_WT_idx011878,"androsta-1,4-diene-3,17-dione" +test_MD_idx008328,test,O=C(CO)COP(=O)(O)O,MRALALIAHDAKKEEMVAFCQRHREVLARFPLVATGTTGRRIEEATGLTVEKLLSGPLGGDQQMGARVAEGRILAVIFFRDPLTAQPHEPDVQALLVCDVHGVPLATNPMAAEALIPWLQSLVGYQTPQGQ,test_MD_idx008328,co2+ +test_WT_idx010429,test,O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1,MRSALNILAGAATLTVAQAASLSDVCTNSHVKSALPSIDLINGLVIDPSSITTNAVYNASTPGGDYFPAASAYDFCNVTLTYAHPGRNDRVHLKLWMPAPDQFQNRWLSTGGGGFAINHDEQQLPGGVQYGAAAGITDGGFGSFYTQFDQVFLLANGTINYEALYMFGYQAHHELSVIGKALTKNFYGTGDAKLYAYWQGCSEGGREGFSQVQRFQEFDGAVIGAPALRYGQQQANHLYGNLVEHTLKYYPPPCELEKIVNLTITACDRLDGRSDGVVSRTDLCKLHFNINSTIGAPYSCPASTTTTGTTPAQNGTVSALGAAAARKMLDGLRTLDSRRAYIFYQPSATFDDAQTKYNPETKQFELEVSAYAAEWIPRFLQLQNYTLSSLENVTYDTLKDWMELGWQRYEDVLQTTWPDLTPFQSAGGKVLHYHGESDPSIPAGSSVHYHESVRKTMYPNMSFNESNQALNEWNRLFLVPGAAHCASSTDQPNGPFPQATLKTLIEWVENSIVPETLNGTVLDGDHKGEQQQICAWPLRPLWTENGTVMNCVYDQASLDTWDYEFDAYRIPLY,test_WT_idx010429,nadp+ +test_WT_idx010702,test,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CCC(=O)O,MSANFTDKNGRQSKGVLLLRTLAMPSDTNANGDIFGGWIMSQMDMGGAILAKEIAHGRVVTVAVESMNFIKPISVGDVVCCYGQCLKVGRSSIKIKVEVWVKKVASEPIGERYCVTDAVFTFVAVDNNGRSRTIPRENNQELEKALALISEQPL,test_WT_idx010702,nadp+ +test_MD_idx008162,test,O=C(O)CCC(=O)c1ccccc1C(=O)O,MIYPDEAMLYAPVEWHDCSEGFEDIRYEKSTDGIAKITINRPQVRNAFRPLTVKEMIQALADARYDDNIGVIILTGAGDKAFCSGGDQAVRGDYGGYKDDSGVHHLNVLDFQRQIRTCPKPVVAMVAGYSIGGGHVLHMMCDLTIAADNAIFGQTGPKVGSFDGGWGASYMARIVGQKKAREIWFLCRQYDAKQALDMGLVNTVVPLADLEKETVRWCREMLQNSPMALRCLKAALNADCDGQAGLQELAGNATMLFYMTEEGQEGRNAFNQKRQPDFSKFKRNP,test_MD_idx008162,"d-ribulose 1,5-bisphosphate" +test_WT_idx014044,test,N[C@@H](CO)C(=O)O,MPITNTDESLSAASAPLKPGAFLHEIFSDRARQFPERTAVSDAARTLSYAQLDALSTKLAARLRDEGVTYGTRVGMYLPRSVDLVTSLLGILKAGGTYVPVDPQYPGKRVEHIVRDSELSLIIGDAANLPKISSLRVLALDELLSAPALQPAAQDTRIDPNNSTAYIIYTSGSTGEPKGVQVSHGNVSRLLESTQRAYGFNAQDVWSMFHSIGFDFSVWEIWGALAHGGQVAVVPYDISRSPAALRQWLADQRITVLSQTPSAFRGLDEADRGNTAPLALRYVVLGGEALPASVLRPWVERHGDQKPALINMYGITEATVHTTFKRVLAQDLETAAMVSLGKPLDGWRLHLLDANQAPVAAGTTGELYIEGAGVAQGYLNREALNVERFVELPGAVRAYRTGDLMTLESNGEYRYAGRCDEQLKISGFRIEPGEIEASLQTSPSVAAAHVGVHDYGDGDLRLVAYVVPGQGVDAWTEQARSEVAALMAENLPGYMRPSVYVPLAELPVTHHGKIDKQQLPSPAAGTALSGAADVKGLSEQEHFVLKVWSEDLGLKNIGVNDDFFDSGGTSLALIRSLSKLKTHYKINLDPGILADGATAKVLADHITRSLVQAH,test_WT_idx014044,5'-deoxy-5'-methylthioadenosine +test_MD_idx005521,test,CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MSKVKVGIIGGTGFDDPNLFKKVGVRQVTTPFGKPSDTLVEGFVGDVACVVLPRHGKGHLIPPSEVNYRANVWALKDLGCTHILATTACGSLQEDLVPGDFVVLNQFMDKTWGRENTFYGSKPDSLKGVLHMPMAEPFCERTRQILIQAARNKSINVYDKKTMDKSACIHPCVHAEGSAVTINGPRFSTRCESFIHKAMGLDIVNMTLVPEVSLAREAGLSYASIAIVTDFDCWKSEEEHVCVDMVLEQFRKSVVHVREILLEAVALIGAEDWTKTIEANKALVMSSRQDLLHQGSNDK,test_MD_idx005521,l-kynurenine +test_WT_idx000597,test,CC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,LLVYDNLLLNDKNEMNKDSSYDKKTNALDNYKNDSTIDMEKK,test_WT_idx000597,propioin +test_WT_idx002961,test,O=C(OCc1ccccc1)C1OC(O)[C@@H](O)C(O)[C@@H]1O,MKSAAYLAALAAVLPAYVNAQAQEWGQCGGIGWTGATTCVSGTVCTVLNPYYSQCLPGTATTAPPPPPPPPTSVSSSSSSSTSSAPPSGPSGTSPTCSVASTIPGFSNAALPNPFVFNDGSPVQSKADFTCRQQQILALIQGYEAGALPGPPQSVTASFSKSGSTGTLSITVTDNGKSISFAPTISIPSGTPPANGWPLVIAFEGGSIPIPAGIAKLTYSNSDMAQQTDTSSRGKGLFYNLYGSGATASAMTAWAWGVSRIIDALEKTPSAQINTQRIAVTGCSRDGKGALMAGALEPRIALTIPQESGSGGDTCWRLSKAESDQGHQVQTATEIVTENVWFSTNFNNYVNNLNVLPYDHHMLMALVAPRALVSFENTDYTWLSPMSAWGCVNAAHTVFSALGVADHHGFAQVGGHAHCAWPDSLTPSLNAFFNRFLLDQNVDTNVFTTNNQFGGATWTQSSWINWSTPTLS,test_WT_idx002961,reactive black 5 +test_WT_idx011610,test,CC(=O)C=O,MTTVMNDKHPTPDPAEDNAFFPSAYSLSQFTASKSDLSGAHYPTPYQGGRWKILVVGADERYLMMDNGTFFSTGNHPVETLLPMYHLDKAGFSFDIATLSGNPVKFEWWAMPREDQEVNGLYSKYQSSFRQPLKLSDVIETALGEDSDYIGVFIPGGHGALMGLPDSQEVKAVLQWAMKQNKFIISLCHGPAAFLAVGDDPLFAGYKIVAFPDEMDAQTPSIGYMPGHLTWKFGEQLQAIGFELLNTGISGQVFQDRKMLTGDSPLAGNALGQLAAKALLAEVEQK,test_WT_idx011610,scopoletin +test_WT_idx003588,test,CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@H]12)c1ccco1,MMRKSVRRAMLMTTACVSLLLASVPLCAQANDVQQKLAALEKSSGGRLGVALINTADNTQTLYRADERFAMCSTSKVMAAAAVLKQSETQKGLLSQRVEIKPSDLINYNPIAEKHVNGTMTFGELSAAALQYSDNTAMNKLIAHLGGPDKVTAFARTIGDDTFRLDRTEPTLNTAIPGDPRDTTTPLAMAQALRNLTLGNALGDTQRAQLVMWLKGNTTGAASIRAGLPTSWVVGDKTGSGDYGTTNDIAVIWPEGRAPLVLVTYFTQSEPKAESRRDVLAAAARIVTDGY,test_WT_idx003588,"benzo[a]pyrene-7,8-diol" +test_WT_idx004458,test,CC(O)=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(=O)(O)O)O[C@@H]1O,MDLGAITKYSALHAKPNGLILQYGTAGFRTKAEHLDHVMFRMGLLAVLRSKQTKSTIGVMVTASHNPEEDNGVKLVDPLGEMLAPSWEEHATCLANAEEQDMQRVLIDISEKEAVNLQQDAFVVIGRDTRPSSEKLSQSVIDGVTVLGGQFHDYGLLTTPQLHYMVYCRNTGGRYGKATIEGYYQKLSKAFVELTKQASCSGDEYRSLKVDCANGIGALKLREMEHYFSQGLSVQLFNDGSKGKLNHLCGADFVKSHQKPPQGMEIKSNERCCSFDGDADRIVYYYHDADGHFHLIDGDKIATLISSFLKELLVEIGESLNIGVVQTAYANGSSTRYLEEVMKVPVYCTKTGVKHLHHKAQEFDIGVYFEANGHGTALFSTAVEMKIKQSAEQLEDKKRKAAKMLENIIDLFNQAAGDAISDMLVIEAILALKGLTVQQWDALYTDLPNRQLKVQVADRRVISTTDAERQAVTPPGLQEAINDLVKKYKLSRAFVRPSGTEDVVRVYAEADSQESADHLAHEVSLAVFQLAGGIGERPQPGF,test_WT_idx004458,fad +test_WT_idx013004,test,OCC(O)CO,MSEKTMRVQDYPLATRCPEHILTPTGKPLTDITLEKVLSGEVGPQDVRISRQTLEYQAQIAEQMQRHAVARNFRRAAELIAIPDERILAIYNALRPFRSSQAELLAIADELEHTWHATVNAAFVRESAEVYQQRHKLRKGS,test_WT_idx013004,sulfide 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+test_WT_idx006817,test,CC(=O)c1ccccc1,MRTYNTTLASLECDDETLRAHLQGADIPTLLLTVAHLTGDLNVLKPAWKPVVAMGVAHSGMTPEVEAEVREDCLQKLLAFRDSGLPVPARPSSEQLHALGTWLMGPVIEPYLPLVAEELVTAEEDPRAPRWHKDHVAAGREFKVVIIGAGVSGMIAALRFKQAGVPFVVYEKGTDVGGTWRENTYPGCRIDINSFFYSFSFARSTWDDCFAPGPQVFSYMQAVARDKGLYDHIQFNTEVTDAHWDEDRQRWQLLCRDSAGQTRVDSNVVVFAVGQLNRPMIPAIPGKETFQGPAFHSAQWDHNVDWSGKRVAVIGTGASAAQFIPQLAKTAADLKVFARTTNWLLPTPDLHEKISDSCKWLLANLPNYSLWYRATKVMPQSVGFLEDVVVDVDYPPTEVAVSARNDQLRRDICAWMEPQFADRPDLRNVLIPDSPVGSKRIIRDNGTWISTLKRDNVSMIRQPIEAIRPTGICCIDGTVHEFDLIVYGTGFHASKFLMPINITGRDGLALREVWKDDDARAYMGMTVPGFPNMFCMYGPNTGLVVYSTIIQFSEFTATYIVDAVRLLLEGGHQSMEIKAQVFESYNQRVDQANGLRAWGFSRVNSWYKNSKGRVTQNFPFNAVEFWHRTHEVQATDYCLS,test_WT_idx006817,"3',5'-cyclic amp" +test_WT_idx007859,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MTKVLVLYYSSYGHIETMAYAVAEGVESTGAEAVVKRVPELVPEEVAKSSHFKMDQPAPVATVDELAEYDAIIVGAGTRFGTVASQMRNFWDQTGGLWFSGKLVGKVGSAFTSSATQHGGQESTILGFIPTFLHHGMAVVGLPYAFQGQMGVDEIKGGSPYGASTITDGDGSRQPSAIELDAARYQGAHVAKLAAKLSA,test_WT_idx007859,cefotaxime +test_WT_idx014158,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MVKDTYISSASKTPPMERTVRVTGMTCAMCVKSIETAVGSLEGVEEVRVNLATETAFIRFDEKRIDFETIKRVIEDLGYGVVDEQAAVSAEVEHLSRMKRKLYVAAFAGVLLLFLAHFISLPYEDFVQLLIALPAIFYSGSSIFKAAFSALRRRTLNMDVMYSMGVGAAFLASVLSTAGVLPREYSFYETSVLLLAFLLLGRTLEARAKSRTGEAIKKLVGLQAKTAVVIRDGKEIAVPVEEVAVGDIVIVRPGEKIPVDGVVVEGESYVDESMISGEPVPVLKSKGDEVFGATINNTGVLKIRATRVGGETLLAQIVKLVEDAMGSKPPIQRLADKVVAYFIPTVLLVAISAFIYWYFIAHAPLLFAFTTLIAVLVVACPCAFGLATPTALTVGMGKGAELGILIKNADALEVAEKVTAVIFDKTGTLTKGKPEVTDLVPLNGDERELLRLAAIAERRSEHPIAEAIVKKALEHGIELGEPEKVEVIAGEGVVADGILVGNKRLMEDFGVAVSNEVELALEKLEREAKTAVIVARNGRVEGIIAVSDTLKESAKPAVQELKRMGIKVGMITGDNWRSAEAISRELNLDLVIAEVLPHQKSEEVKKLQAKEVVAFVGDGINDAPALAQADLGIAVGSGSDVAVESGDIVLIRDDLRDVVAAIQLSRKTMSKIKQNIFWALIYNVILIPAAAGLLYPIFGVVFRPEFAGLAMAMSSVSVVANSLLLRNYVPPIRRGGDSVEKIVLELSGLSCHHCVARVKKALEEAGAKVEKVDLNEAVVAGNKEDVDKYIKAVEAAGYQAKLRS,test_WT_idx014158,"2-methyl-1-(2,4,6-trihydroxyphenyl)propan-1-one" +test_MD_idx009132,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MQFEPLFNPKSVAVIGASDRKESVGYAVMNNMIKGGYKGNLYPVGRKPELFGKKCYAKIGQIEEKVDLAVIAIPAKFVPGVCIECGEAGVKGLIIITAGFAEAGEEGKKMCIEIQATCQKYNMRMIGPNCLGIINPRDGVNASFASVMPEAGGVAFISQSGALCTAILDWAANQHVGFSYFVSIGSSIDTDYADLFEFFAKDPKVTSILMYIESIKDAKKFVLRAREFAADKPIILLKAGKSSEGAAAAMSHTGSLAGNDAVYDAVFDRCGCIRVDSICDLWDCAHVLATQNIPQNNRLCIITNAGGPGVISTDRLVSVHGHLAKLSESTMNELNAFLSPFWSHSNPVDVLGDATAGVYQKTLDIVIKDPQIDGVVVVLTPQAMTDPVAVAKSLVEHGPYQKPVLASWMGQSEVEAGVKILEEGKIPNFETPERAVTAFGYIMRHPDIAAKLKEIPKYLDVQVDYEGAKKLIADVVADGRTTFTEYEGKMMFSKYGIPIKGMAKASTEDEAVAEAMKIGTPVVMKILSPDIMNKTDVGGVKVKLTTEEEIRKAYRDIMTSVKEKKPEARIHGVLLEKMVGFKYECIIGCKKDPLFGPVIVFGMGGVTVELYKDTNIALPPIGLQEADRLIDGTKISKLLRGYRGMPACDVEGLKKILVQFSKMIMDFPEISEVDINPLAVSYEEFLVLDAKIVLDKNMIGKEVPKYSHLVIQP,test_MD_idx009132,2-phosphoglycerate +test_WT_idx002569,test,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MIASHLLAYFFTELNHDQVQKVDQYLYHMRLSDETLLEISKRFRKEMEKGLGATTHPTAAVKMLPTFVRSTPDGTEHGEFLALDLGGTNFRVLWVKVTDNGLQKVEMENQIYAIPEDIMRGSGTQLFDHIAECLANFMDKLQIKDKKLPLGFTFSFPCHQTKLDESFLVSWTKGFKSSGVEGRDVVALIRKAIQRRGDFDIDIVAVVNDTVGTMMTCGYDDHNCEIGLIVGTGSNACYMEEMRHIDMVEGDEGRMCINMEWGAFGDDGSLNDIRTEFDQEIDMGSLNPGKQLFEKMISGMYMGELVRLILVKMAKEELLFGGKLSPELLNTGRFETKDISDIEGEKDGIRKAREVLMRLGLDPTQEDCVATHRICQIVSTRSASLCAATLAAVLQRIKENKGEERLRSTIGVDGSVYKKHPHFAKRLHKTVRRLVPGCDVRFLRSEDGSGKGAAMVTAVAYRLADQHRARQKTLEHLQLSHDQLLEVKRRMKVEMERGLSKETHASAPVKMLPTYVCATPDGTEKGDFLALDLGGTNFRVLLVRVRNGKWGGVEMHNKIYAIPQEVMHGTGDELFDHIVQCIADFLEYMGMKGVSLPLGFTFSFPCQQNSLDESILLKWTKGFKASGCEGEDVVTLLKEAIHRREEFDLDVVAVVNDTVGTMMTCGFEDPHCEVGLIVGTGSNACYMEEMRNVELVEGEEGRMCVNMEWGAFGDNGCLDDFRTEFDVAVDELSLNPGKQRFEKMISGMYLGEIVRNILIDFTKRGLLFRGRISERLKTRGIFETKFLSQIESDCLALLQVRAILQHLGLESTCDDSIIVKEVCTVVARRAAQLCGAGMAAVVDRIRENRGLDALKVTVGVDGTLYKLHPHFAKVMHETVKDLAPKCDVSFLQSEDGSGKGAALITAVACRIREAGQR,test_WT_idx002569,d-galactose +test_WT_idx000018,test,CCCCO,MANQVIRCKAAVAWEAGKPLSIEEIEVAPPQAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKPILHFMGTSTFSEYTVVADISVAKIDPSAPLDKVCLLGCGISTGYGAAVNTAKVEPGSTCAVFGLGGVGLAVIMGCKVAGASRIIGIDINKDKFAKAKEFGATECINPQDFSKSIQEVLIEMTDGGVDFSFECIGNVKVMRSALEAAHKGWGVSVVVGVAASGEEISTRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTGNLSFDQINKAFDLMHSGNSIRTVLKM,test_WT_idx000018,nad+ +test_WT_idx012557,test,CCCC(=O)C(=O)[O-],MSYTVGTYLAERLVQIGLKHHFAVAGDYNLVLLDNLLLNKNMEQVYCCNELNCGFSAEGYARAKGAAAAVVTYSVGALSAFDAIGGAYAENLPVILISGAPNNNDHAAGHVLHHALGKTDYHYQLEMAKNITAAAEAIYTPEEAPAKIDHVIKTALREKKPVYLEIACNIASMPCAAPGPASALFNDEASDEASLNAAVEETLKFIANRDKVAVLVGSKLRAAGAEEAAVKFADALGGAVATMAAAKSFFPEENPHYIGTSWGEVSYPGVEKTMKEADAVIALAPVFNDYSTTGWTDIPDPKKLVLAEPRSVVVNGIRFPSVHLKDYLTRLAQKVSKKTGALDFFKSLNAGELKKAAPADPSAPLVNAEIARQVEALLTPNTTVIAETGDSWFNAQRMKLPNGARVEYEMQWGHIGWSVPAAFGYAVGAPERRNILMVGDGSFQLTAQEVAQMVRLKLPVIIFLINNYGYTIEVMIHDGPYNNIKNWDYAGLMEVFNGNGGYDSGAGKGLKAKTGGELAEAIKVALANTDGPTLIECFIGREDCTEELVKWGKRVAAANSRKPVNKLL,test_WT_idx012557,n-methyl-d-aspartate +test_MD_idx002843,test,O=C(O)C(=O)Cc1ccccc1,MKIIAYGIRDDEKPYLDEWVTKNHIEVKAVPDLLDSSNIDLAKDYDGVVAAQQKPYTADLFDKMHEFGIHAFSLRNVGVDNVPADALKKNDIKISNVPAYSPRAIAELSVTQLLALLRKIPEFEYKMAHGDYRWEPDIGLELNQMTVGVIGTGRIGRAAIDIFKGFGAKVIAYDVFRNPALEKEGMYVDTLEELYQQANVITLHVPALKDNYHMLDEKAFGQMQDGTFILNFARGTLIDTPALLKALDSGKVAGAALDTYENEVGIFDVDHGDQPIDDPVFNDLMSRRNVMITPHAAFYTRPAVKNMVQIALDNNRDLIEKNSSKNEVKFD,test_MD_idx002843,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +test_MD_idx005786,test,CSCC[C@H](N)C(=O)O,MRNIIVKKLDVEPIEERPTEIVERKGLGHPDSICDGIAESVSRALCKMYMEKFGTILHHNTDQVELVGGHAYPKFGGGVMVSPIYILLSGRATMEILDKEKNEVIKLPVGTTAVKAAKEYLKKVLRNVDVDKDVIIDCRIGQGSMDLVDVFERQKNEVPLANDTSFGVGYAPLSTTERLVLETERFLNSDELKNEIPAVGEDIKVMGLREGKKITLTIAMAVVDRYVKNIEEYKEVIEKVRKKVEDLAKKIADGYEVEIHINTADDYERESVYLTVTGTSAEMGDDGSVGRGNRVNGLITPFRPMSMEAASGKNPVNHVGKIYNILANLIANDIAKLEGVKECYVRILSQIGKPINEPKALDIEIITEDSWDIKDIEPKAKEIANKFLDNIMEVQKMIVEGKVTTF,test_MD_idx005786,l-homoserine ethyl ester +test_WT_idx010042,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c1,MTALIIFCGSFNPVTKAHISIIDKAIDFINNLTCDDGTLLEAGTYRVLISPVHDSYPWKKLAPAKNRIRMLELAIEDSRYQDLIEINTYEALIQQSFTPTYDVLCHLKEGYPDKNMYFLCGADLVESMTNTAVWPASSIEKIFHICKLLVAPRNLGTGSIETCELFRKILEHPLLHHAKENGQLFFLPDVSLDCSSSDVRAYCADSSSTFSGFGLPDETDVAMKKLARYVPFSIMAYIKKHHLYEAHYS,test_WT_idx010042,udp-alpha-d-glucose +test_MD_idx006396,test,Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(O)O)O2)c(=O)nc1O,MAARRGALIVLEGVDRAGKSTQSRKLVEALCAAGHRAELLRFPERSTEIGKLLSSYLQKKSDVEDHSVHLLFSANRWEQVPLIKEKLSQGVTLVVDRYAFSGVAYTGAKENFSLDWCKQPDVGLPKPDLVLFLQLQLADAAKRGAFGHERYENGAFQERALRCFHQLMKDTTLNWKMVDASKSIEAVHEDIRVLSEDAIRTATEKPLGELWK,test_MD_idx006396,phosphate +test_WT_idx007785,test,N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21,MTLNTVALELVPSNLDLGTAHALAELQKVRKLAVDAGLDGRIRHIMIPGMIEEDDGRPVEMKPKLDVLDYWELVQRELPDVRGLCTQVTSFLGERSLRRRLTALIQHGFEGIAFVGVPRTMTDGEGAGVAPTDALSTFSHLVKHRGVILIPTRDDELSRFGFKCKEGATFGMTQLLYSDAIVNFLTEFSRNTDHRPEILLSFGFVPKMESEVGLIDWLIQDPDNGAVATEQQFVRRLAASEPAQKRAQMLDLYKRVIDGVIDLGFPVSLHFEAPYGVSAPAFETFAAMLDYWAPDR,test_WT_idx007785,piperacillin +test_MD_idx004684,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MNQQKSLTLIVALTTSYGIGRSNSLPWKLKKEISYFSRVTSFVPTFDSFESMNVVLMGRKTWESIPLQNRPLKGRINVVITRNESLDLGNGIHSAKSLDHALELLYRTYGSESSVQINRIFVIGGAQLYKAAMDHPKLDRIMATIIYKDIHCDVFFPLKFRDKEWSSVWKKEKHSDLESWVGTKVPHGKINEDGFDYEFEMWTRDL,test_MD_idx004684,lipoamide +test_WT_idx002930,test,CC(=O)Oc1ccc([N+](=O)[O-])cc1,MWLLPLVLTSLASSATWAGQPASPPVVDTAQGRVLGKYVSLEGLAQPVAVFLGVPFAKPPLGSLRFAPPQPAEPWSFVKNTTSYPPMCCQDPVVEQMTSDLFTNGKERLTLEFSEDCLYLNIYTPADLTKRGRLPVMVWIHGGGLVLGGAPMYDGVVLAAHENVVVVAIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALHWVQENIANFGGDPGSVTIFGESAGGESVSVLVLSPLAKNLFHRAISESGVALTVALVRKDMKAAAKQIAVLAGCKTTTSAVFVHCLRQKSEDELLDLTLKMKFLTLDFHGDQRESHPFLPTVVDGVLLPKMPEEILAEKDFNTVPYIVGINKQEFGWLLPTMMGFPLSEGKLDQKTATSLLWKSYPIANIPEELTPVATDKYLGGTDDPVKKKDLFLDLMGDVVFGVPSVTVARQHRDAGAPTYMYEFQYRPSFSSDKKPKTVIGDHGDEIFSVFGFPLLKGDAPEEEVSLSKTVMKFWANFARSGNPNGEGLPHWPMYDQEEGYLQIGVNTQAAKRLKGEEVAFWNDLLSKEAAKKPPKIKHAEL,test_WT_idx002930,cu2+ +test_WT_idx002487,test,NCCCC(=O)O,MSNNEFHQRRLSATPRGVGVMCNFFAQSAENATLKDVEGNEYIDFAAGIAVLNTGHRHPDLVAAVEQQLQQFTHTAYQIVPYESYVTLAEKINALAPVSGQAKTAFFTTGAEAVENAVKIARAHTGRPGVIAFSGGFHGRTYMTMALTGKVAPYKIGFGPFPGSVYHVPYPSDLHGISTQDSLDAIERLFKSDIEAKQVAAIIFEPVQGEGGFNVAPKELVAAIRRLCDEHGIVMIADEVQSGFARTGKLFAMDHYADKPDLMTMAKSLAGGMPLSGVVGNANIMDAPAPGGLGGTYAGNPLAVAAAHAVLNIIDKESLCERANQLGQRLKNTLIDAKESVPAIAAVRGLGSMIAVEFNDPQTGEPSAAIAQKIQQRALAQGLLLLTCGAYGNVIRFLYPLTIPDAQFDAAMKILQDALSD,test_WT_idx002487,methanol +test_MD_idx004573,test,N[C@H](CC(=O)O)C(=O)O,MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYEQSWGAAEDVAQLVDEAFQRYHGAARESKL,test_MD_idx004573,"n,n-dimethylglycine" +test_MD_idx004878,test,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MSGADRSPNAGAAPDSAPGQAAVASAYQRFEPRAYLRNNYAPPRGDLCNPNGAGPWKLRCLAQTFATGEVSGRTLIDIGSGPTVYQLLSACSHFEDITMTDFLEVNRQELGRWLQEEPGAFNWSMYSQHACLIEGKGECWQDKERQLRARVKRVLPIDVHQPQPLGAGSPAPLPADALVSAFCLEAVSPDLASFQRALDHITTLLRPGGHLLLIGALEESWYLAGEARLTVVPVSEEEVREALVRSGYKVRDLRTYIMPAHLQTGVDDVKGVFFAWAQKVGL,test_MD_idx004878,nicotinate +test_MD_idx002206,test,Cc1ncc(COP(=O)(O)O)c(C=O)c1O,MDGPVAEHAKQEPFHVVTPLLESWALSQVAGMPVFLKCENVQPSGSFKIRGIGHFCQEMAKKGCRHLVCSSGGNAGIAAAYAARKLGIPATIVLPESTSLQVVQRLQGEGAEVQLTGKVWDEANLRAQELAKRDGWENVPPFDHPLIWKGHASLVQELKAVLRTPPGALVLAVGGGGLLAGVVAGLLEVGWQHVPIIAMETHGAHCFNAAITAGKLVTLPDITSVAKALGAKTVAARALECMQVCKIHSEVVEDTEAVSAVQQLLDDERMLVEPACGAALAAIYSGLLRRLQAEGCLPPSLTSVVVIVCGGNNINSRELQALKTHLGQV,test_MD_idx002206,nadp+ +test_WT_idx012780,test,COc1ccc(C=O)cc1,MLSSLVVTVIWSLFCNSLVDSLTCDQLPKAAINPIQEFIDSNPLEFEYVLTETFECTTRIYVQPARWSTTKAPTALDIKGTQIMAYDFVGGPENSAHLNECHTGDKQVWYFQYTNLLTDNGSSYCAYRCNGTEIIEYKCASNNNGTDPLQHQAMEVAKTVPNGDKIHYAKSNCPETHGCFAFY,test_WT_idx012780,"6-propyl-2,3,4,5-tetrahydropyridine" +test_MD_idx002682,test,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2O,MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRFGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY,test_MD_idx002682,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +test_WT_idx013457,test,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,METETDTREQLILLQNNCANELAHLVSWWASNVVGDGNFSGEINSQGLPQHQAGKGGIYGSRLLWFFSEVAILGRDSLAPASGPTSGLASAKVSAQALYQYFSHHFIDPEYGGVVWELHANGELRDGRKQIYAQAFAIYCLSAYYRLTSDEHALAQALTIYELVEEFALDSAHGGYFEAFSREWRELDDIRLSEKDLASPKTMNTHLHLLEAYTGLLRALRQAESPAVQQVAASVQQLLELYVSRVYNSSSRHVHMFMNTHWEDESLAFSYGHDIESSWLLWEAADVLGDDALKQSYRHDVIALAETCLAQARATDGSLYDVFDKQRQLNIPERVWWVQAEAMVGFFNAWQLTGQQKYLDAVFSLWRYLEAEFITPGSEWPWLARSDQGAGYRAYLAGFWKGPYHNGRALMELISRINSVLNVDC,test_WT_idx013457,lauroyl-coa +test_MD_idx005861,test,CC(N)C(=O)CCCCCC(=O)[O-],MTTDDLAFDQRHIWHPYTSMTSPLPVYPVVSAEGCELILSDGRRLVDGMSSWWAAIHGYNHPQLNAAMKSQIDAMSHVMFGGITHAPAIELCRKLVAMTPQPLECVFLADSGSVAVEVAMKMALQYWQAKGEARQRFLTFRNGYHGDTFGAMSVCDPDNSMHSLWKGYLPENLFAPAPQSRMDGEWDERDMVGFARLMAAHRHEIAAVIIEPIVQGAGGMRMYHPEWLKRIRKICDREGILLIADEIATGFGATGKLFACEHAEIAPDILCLGKALTGGTMTLSATLTTREVAETISNGEAGCFMHGPTFMGNPLACAAANASLAILESGDWQQQVADIEVQLREQLAPARDAEMVADVRVLGAIGVVETTHPVNMAALQKFFVEQGVWIRPFGKLIYLMPPYIILPQQLQRLTAAVNRAVQDETFFCQ,test_MD_idx005861,diphosphate +test_WT_idx011397,test,N=c1nc2c(c[nH]1)ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,MAKNVVLDHDGNLDDFVAMVLLASNTEKVRLIGALCTDADCFVENGFNVTGKIMCLMHNNMNLPLFPIGKSAATAVNPFPKEWRCLAKNMDDMPILNIPENVELWDKIKAENEKYEGQQLLADLVMNSEEKVTICVTGPLSNVAWCIDKYGEKFTSKVEECVIMGGAVDVRGNVFLPSTDGTAEWNIYWDPASAKTVFGCPGLRRIMFSLDSTNTVPVRSPYVQRFGEQTNFLLSILVGTMWAMCTHCELLRDGDGYYAWDALTAAYVVDQKVANVDPVPIDVVVDKQPNEGATVRTDAEKYPLTFVARNPEAEFFLDMLLRSARAC,test_WT_idx011397,3-methylcatechol 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+test_MD_idx004970,test,O=C[C@H](O)COP(=O)(O)O,MNELPGTSDTPLLDQIHGPKDLKRLSREQLPALTEELRGEIVRVCSRGGLHLASSLGAVDIITALHYVLDSPRDRILFDVGHQAYAHKILTGRRDQMADIKKEGGISGFTKVSESEHDAITVGHASTSLANALGMALARDAQGKDFHVAAVIGDGSLTGGMALAALNTIGDMGRKMLIVLNDNEMSISENVGAMNKFMRGLQVQKWFQEGEGAGKKAVEAVSKPLADFMSRAKNSTRHFFDPASVNPFAAMGVRYVGPVDGHNVQELVWLLERLVDLDGPTILHIVTTKGKGLSYAEADPIYWHGPAKFDPATGEYVPSSAYSWSAAFGEAVTEWAKTDPRTFVVTPAMREGSGLVEFSRVHPHRYLDVGIAEEVAVTTAAGMALQGMRPVVAIYSTFLQRAYDQVLHDVAIEHLNVTFCIDKAGIVGADGATHNGVFDLSFLRSIPGVRIGLPKDAAELRGMLKYAQTHDGPFAIRYPRGNTAQVPAGTWPDLKWGEWERLKGGDDVVILAGGKALDYALKAAEDLPGVGVVNARFVKPLDEEMLREVGGRARALITVEDNTVVGGFGGAVLEALNSMNLHPTVRVLGIPDEFQEHATAESVHARAGIDAPAIRTVLAELGVDVPIEV,test_MD_idx004970,pyruvate 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+test_WT_idx013203,test,O=C(O)/C=C/c1cccc(F)c1,MKTLSQAQSKTSSQQFSFTGNSSANVIIGNQKLTINDVARVARNGTLVSLTNNTDILQGIQASCDYINNAVESGEPIYGVTSGFGGMANVAISREQASELQTNLVWFLKTGAGNKLPLADVRAAMLLRANSHMRGASGIRLELIKRMEIFLNAGVTPYVYEFGSIGASGDLVPLSYITGSLIGLDPSFKVDFNGKEMDAPTALRQLNLSPLTLLPKEGLAMMNGTSVMTGIAANCVYDTQILTAIAMGVHALDIQALNGTNQSFHPFIHNSKPHPGQLWAADQMISLLANSQLVRDELDGKHDYRDHELIQDRYSLRCLPQYLGPIVDGISQIAKQIEIEINSVTDNPLIDVDNQASYHGGNFLGQYVGMGMDHLRYYIGLLAKHLDVQIALLASPEFSNGLPPSLLGNRERKVNMGLKGLQICGNSIMPLLTFYGNSIADRFPTHAEQFNQNINSQGYTSATLARRSVDIFQNYVAIALMFGVQAVDLRTYKKTGHYDARACLSPATERLYSAVRHVVGQKPTSDRPYIWNDNEQGLDEHIARISADIAAGGVIVQAVQDILPCLH,test_WT_idx013203,(+)-sesamin +test_MD_idx004912,test,O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1,MPVAGSELPRRPLPPAAQERDAEPRPPHGELQYLGQIQHILRCGVRKDDRTGTGTLSVFGMQARYSLRDEFPLLTTKRVFWKGVLEELLWFIKGSTNAKELSSKGVKIWDANGSRDFLDSLGFSTREEGDLGPVYGFQWRHFGAEYRDMESDYSGQGVDQLQRVIDTIKTNPDDRRIIMCAWNPRDLPLMALPPCHAPCQFYVVNSELSCQLYQRSGDMGLGVPFNIASYALLTYMIAHITGLKPGDFIHTLGDAHIYLNHIEPLKIQLQREPRPFPKLRILRKVEKIDDFKAEDFQIEGYNPHPTIKMEMAV,test_MD_idx004912,"5,6,7,8-tetrahydrofolate" +test_WT_idx004412,test,O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MSGMRVYLGADHAGYELKQRIIEHLKQTGHEPIDCGALRYDADDDYPAFCIAAATRTVADPGSLGIVLGGSGNGEQIAANKVPGARCALAWSVQTAALAREHNNAQLIGIGGRMHTVAEALAIVDAFVTTPWSKAQRHQRRIDILAEYERTHEAPPVPGAPA,test_WT_idx004412,d-alanine +test_WT_idx011270,test,CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12,MLKPQQTTTRDLISLDGLWKFALASDDNNTQPWTSQLKTSLECPVPASYNDIFADSKIHDHVGWVYYQRDVIVPKGWSEERYLVRCEAATHHGRIYVNGNLVADHVGGYTPFEADITDLVAAGEQFRLTIAVDNELTYQTIPPGKVEILEATGKKVQTYQHDFYNYAGLARSVWLYSVPQQHIQDITVRTDVQGTTGLIDYNVVASTTQGTIQVAVIDEDGTTVATSSGSNGTIHIPSVHLWQPGAAYLYQLHASIIDSSKKTIDTYKLATGIRTVKVQGTQFLINDKPFYFTGFGKHEDTNIRGKGHDDAYMVHDFQLLHWMGANSFRTSHYPYAEEVMEYADRQGIVVIDETPAVGLAFSIGAGAQTSNPPATFSPDRINNKTREAHAQAIRELIHRDKNHPSVVMWSIANEPASNEDGAREYFAPLPKLARQLDPTRPVTFANVGLATYKADRIADLFDVLCLNRYFGWYTQTAELDEAEAALEEELRGWTEKYDKPIVMTEYGADTVAGLHSVMVTPWSEEFQVEMLDMYHRVFDRFEAMAGEQVWNFADFQTAVGVSRVDGNKKGVFTRDRKPKAAAHLLRKRWTNLHNGTAEGGKTFQ,test_WT_idx011270,catechol +test_MD_idx003588,test,N=C(N)NCCC[C@H](N)C(=O)O,MNKNNRHPADGKKPITIFGPDFPFAFDDWLEHPAGLGSIPAARHGEEVAIVGAGIAGLVAAYELMKLGLKPVVYEASKMGGRLRSQAFNGTDGIIAELGGMRFPVSSTAFYHYVDKLGLETKPFPNPLTPASRSTVIDLEGQTYYAEKAADLPALFQEVTDAWADALESGARFGDIQQAIRDRDVPRLKELWNTLVPLWDDRTFYDFVATSKAFAKLSFQHREVFGQVGFGTGGWDSAFPNSMLEIFRVVMTNCDDHQHLVVGGVEQVPQGIWRHVPERCAHWPEGTSLSSLHGGAPRTGVKRIARASDGRLAVTDNWGDCRHYAAVLTTCQSWLLTTQIDCEESLFSQKMWMALDRTRYMQSSKTFVMVDRPFWKDKDPETGRDLMSMTLTDRLTRGTYLFDNGDDKPGVICLSYAWMSDALKMLPHPVEKRVQLALDALKKIYPKTDIAGHIIGDPITISWEADPHFLGAFKGALPGHYRYNQRMYAHFMQAQMPVEQRGIFIAGDDVSWTPAWVEGAVQTSLNAVWGIMNHFGGKTHADNPGPGDVFDEIGQIALAD,test_MD_idx003588,"benzo[a]pyrene-7,8-diol" +test_WT_idx009443,test,CC(C)C(=O)C(=O)O,MNYARFITAASAARNPSPIRTMTDILSRGPKSMISLAGGLPNPNMFPFKTAVITVENGKTIQFGEEMMKRALQYSPSAGIPELLSWLKQLQIKLHNPPTIHYPPSQGQMDLCVTSGSQQGLCKVFEMIINPGDNVLLDEPAYSGTLQSLHPLGCNIINVASDESGIVPDSLRDILSRWKPEDAKNPQKNTPKFLYTVPNGNNPTGNSLTSERKKEIYELARKYDFLIIEDDPYYFLQFNKFRVPTFLSMDVDGRVIRADSFSKIISSGLRIGFLTGPKPLIERVILHIQVSTLHPSTFNQLMISQLLHEWGEEGFMAHVDRVIDFYSNQKDAILAAADKWLTGLAEWHVPAAGMFLWIKVKGINDVKELIEEKAVKMGVLMLPGNAFYVDSSAPSPYLRASFSSASPEQMDVAFQVLAQLIKESL,test_WT_idx009443,gtp +test_WT_idx003296,test,OC1OC[C@@H](O[C@@H]2OC[C@@H](O[C@@H]3OC[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,MMTRTAILTALAALLPTATWAQDNQTYANYSSQSQPDLFPRTVATIDLSFPDCENGPLSTNLVCNTSADPWARAEALVSLFTLEELINNTQNTAPGVPRLGLPQYQVWNEALHGLDRANFSDSGEYSWATSFPMPILSMASFNRTLINQIASIIATQARAFNNAGRYGLDSYAPNINGFRSPLWGRGQETPGEDAFFLSSAYAYEYITGLQGGVDPEHVKIVATAKHFAGYDLENWGNVSRLGSNAIITQQDLSEYYTPQFLASARYAKTRSLMCSYNAVNGVPSCSNSFFLQTLLRESFNFVDDGYVSSDCDAVYNVFNPHGYALNQSGAAADSLLAGTDIDCGQTMPWHLNESFYERYVSRGDIEKSLTRLYANLVRLGYFDGNNSVYRNLNWNDVVTTDAWNISYEAAVEGITLLKNDGTLPLSKKVRSIALIGPWANATVQMQGNYYGTPPYLISPLEAAKASGFTVNYAFGTNISTDSTQWFAEAISAAKKSDVIIYAGGIDNTIEAEGQDRTDLKWPGNQLDLIEQLSKVGKPLVVLQMGGGQVDSSSLKANKNVNALVWGGYPGQSGGAALFDILTGKRAPAGRLVSTQYPAEYATQFPANDMNLRPNGSNPGQTYIWYTGTPVYEFGHGLFYTEFQESAAAGTNKTSTLDILDLVPTPHPGYEYIELVPFLNVTVDVKNVGHTPSPYTGLLFANTTAGPKPYPNKWLVGFDRLATIHPAKTAQVTFPVPLGAIARADENGNKVIFPGEYELALNNERSVVVSFSLTGNAATLENWPVWEQAVPGVLQQ,test_WT_idx003296,l-cysteine +test_WT_idx004174,test,O=C([O-])[C@@H](O)[C@H](O)[C@H](O)CO,MRTIIALETHDVRFPTSRELDGSDAMNPDPDYSAAYVVLRTDGAEDLAGYGLVFTIGRGNDVQTAAVAALAEHVVGLSVDKVIADLGAFARRLTNDSQLRWLGPEKGVMHMAIGAVINAAWDLAARAANKPLWRFIAELTPEQLVDTIDFRYLSDALTRDEALAILRDAQPQRAARTATLIEQGYPAYTTSPGWLGYSDEKLVRLAKEAVADGFRTIKLKVGANVQDDIRRCRLARAAIGPDIAMAVDANQRWDVGPAIDWMRQLAEFDIAWIEEPTSPDDVLGHAAIRQGITPVPVSTGEHTQNRVVFKQLLQAGAVDLIQIDAARVGGVNENLAILLLAAKFGVRVFPHAGGVGLCELVQHLAMADFVAITGKMEDRAIEFVDHLHQHFLDPVRIQHGRYLAPEVPGFSAEMHPASIAEFSYPDGRFWVEDLAASKAKA,test_WT_idx004174,acryloyl-coa +test_MD_idx005047,test,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CC(=O)O,MSTLCLPHVMFPQHKITQQQMVDHLENLHADHPRMALAKRMIANTEVNERHLVLPIDELAVHTGFTHRSIVYEREARQMSSAAARQAIENAGLQISDIRMVIVTSCTGFMMPSLTAHLINDLALPTSTVQLPIAQLGCVAGAAAINRANDFARLDARNHVLIVSLEFSSLCYQPDDTKLHAFISAALFGDAVSACVLRADDQAGGFKIKKTESYFLPKSEHYIKYDVKDTGFHFTLDKAVMNSIKDVAPVMERLNYESFEQNCAHNDFFIFHTGGRKILDELVMHLDLRSNRVSQSRSSLSEAGNIASVVVFDVLKRQFDSNLNRGDIGLLAAFGPGFTAEMAVGEWTA,test_MD_idx005047,palmitoyl-coa +test_MD_idx004236,test,CC=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MQEILDAILSGDAASADYAALALPESYRAVTLHKGEERMFDGLASRDKDPRKSLHLDDVPLPELGPGEALVAVMASSVNYNTVWSSIFEPVSTFGFLERYGRLSPLTARHDLPYHVLGADLAGVVLRTGAGVNAWKPGDEVVAHCLSVELESPDGHNDTMMDPEQRIWGFETNFGGLAQLALVKTNQLLPKPKHLTWEEAASPGLVNSTAYRQLVSRNGAGLKQGDNVLIWGASGGLGSYATQYALAGGATPICVVSSPRKADICRAMGAEAIIDRSAEGYRFWKDEHHQDPREWKRLGGKIREFTGGEDVDIVFEHPGRETFGASVYVTRKGGTIVTCASTSGYMHQYDNRYLWMSLKRIVGSHFANYREAFEANRLVAKGKIHPTLSKVYALEETGQAALDVHHNKHQGKVGVLCLAPREGLGVTDPELRSKHLTKINAFRNV,test_MD_idx004236,glutaryl-coa +test_MD_idx006380,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,MEEKLKKTKIIFVVGGPGSGKGTQCEKIVQKYGYTHLSTGDLLRSEVSSGSARGKKLSEIMEKRQLVPLETVLDMLRDAMVAKVNTSKGFLIDGYPREVQQGEEFERRIGQPTLLLYVDAGPETMTQRLLKRGETSGRVDDNEETIKKRLETYYKATEPVIAFYEKRGIVRKVNAEGSVDSVFSQVCTHLDALK,test_MD_idx006380,adenosyl cobinamide phosphate +test_MD_idx007085,test,O=P(O)(O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,METKENPWWKKAVVYQIYPKSFKDTTGNGVGDIRGIIEKLDYIKELACDVIWLTPIYQSPQNDNGYDISDYYSIHEEYGTMADFEELLEEAHKRGIKVIMDLVVNHTSTEHRWFKEAASGKENLYRDFYIWKDMKPNGAPPTNWESKFGGSAWEFHAESGQYYLHLYDVTQADLNWENEAVRKKVYEMMHFWFEKGIDGFRLDVINVISKDQRFPDDDEGDGRRFYTDGPRVHEFLNEMNREVFSKYDSMTVGEMSSTTIADCIRYTNPESRELDMVFNFHHLKADYPNGEAWALADFDFLKLKKILSEWQTEMNKGGGWNALFWCNHDQPRIVSRYGDDGKYRKKSAKMLATAIHMLQGTPYIYQGEELGMTNPKFDDISLYRDVESLNMYRILKEAGKPEAEIIEILKAKSRDNSRTPVQWNGEENAGFTAGTPWIPVPDNYKEINAEEALNDPDSIFYHYKKLNELRKEFDIITTGDYQLILEDDQELYAYLRNGADEKLLVINNFYGKETEFQLPDDIDIEGYDAKVLISNDTDLPESFKRFTVKPYQSIVYHLAKPC,test_MD_idx007085,mn2+ +test_MD_idx000568,test,CCOc1ccc(N=C(C)O)cc1,MLASGLLLVTLLACLTVMVLMSVWRQRKSRGKLPPGPTPLPFIGNYLQLNTEQMYNSLMKISERYGPVFTIHLGPRRVVVLCGHDAVKEALVDQAEEFSGRGEQATFDWLFKGYGVAFSNGERAKQLRRFSIATLRGFGVGKRGIEERIQEEAGFLIDALRGTHGANIDPTFFLSRTVSNVISSIVFGDRFDYEDKEFLSLLRMMLGSFQFTATSTGQLYEMFSSVMKHLPGPQQQAFKELQGLEDFIAKKVEHNQRTLDPNSPRDFIDSFLIRMQEEEKNPNTEFYLKNLVMTTLNLFFAGTETVSTTLRYGFLLLMKHPEVEAKVHEEIDRVIGKNRQPKFEDRAKMPYTEAVIHEIQRFGDMLPMGLARRVNKDTKFRDFFLPKGTEVFPMLGSVLRDPRFFSNPRDFNPQHFLDKKGQFKKSDAFVPFSIGKRYCFGEGLARMELFLFFTTIMQNFRFKSPQSPKDIDVSPKHVGFATIPRNYTMSFLPR,test_MD_idx000568,nadph +test_MD_idx008648,test,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O,MRVLVTGGSGYIGSHTCVQLLQNGHDVIILDNLCNSKRSVLPVIERLGGKHPTFVEGDIRNEALMTEILHDHAIDTVIHFAGLKAVGESVQKPLEYYDNNVNGTLRLISAMRAANVKNFIFSSSATVYGDQPKIPYVESFPTGTPQSPFGKSKLMVEQILTDLQKAQPDWSIALLRYFNPVGAHPSGDMGEDPQGIPNNLMPYIAQVAVGRRDSLAIFGNDYPTEDGTGVRDYIHVMDLADGHVVAMEKLANKPGVHIYNLGAGVGNSVLDVVNAFSKACGKPVNYHFAPRREGDLPAYWADASKADRELNWRVTRTLDEMAQDTWHWQSRHPQGYPD,test_MD_idx008648,l-threonine +test_MD_idx007278,test,CC(O)=Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1,MQPNDITFFQRFQDDILAGRKTITIRAESESHFKTGDVLRVGRFEDDGYFCTIEVTATSTVTLDTLTEKHAEQENMTLTELKKVIADIYPGQTQFYVIEFKCL,test_MD_idx007278,cyanuric acid +test_MD_idx007942,test,CC(=O)C(=O)[O-],MSLNDDATFWRNARQHLVRYGGTFEPMIIERAKGSFVYDADGRAILDFTSGAMSAVLGHCHPEIVSVIGEYAGKLDHLFSGMLSRPVVDLATRLANITPPGLDRALLLSTGAESNEAAIRMAKLVTGKYEIVGFAQSWHGMTGAAASATYSAGRKGVGPAAVGSFAIPAPFTYRPRFERNGAYDYLAELDYAFDLIDRQSSGNLAAFIAEPILSSGGIIELPDGYMAALKRKCEARGMLLILDEAQTGVGRTGTMFACQRDGVTPDILTLSKTLGAGLPLAAIVTSAAIEERAHELGYLFYTTHVSDPLPAAVGLRVLDVVQRDGLVARANVMGDRLRRGLLDLMERFDCIGDVRGRGLLLGVEIVKDRRTKEPADGLGAKITRECMNLGLSMNIVQLPGMGGVFRIAPPLTVSEDEIDLGLSLLGQAIERAL,test_MD_idx007942,diphosphate +test_MD_idx001923,test,N=C(N)NCCC[C@H](N)C(=O)O,MSSKPKPIEIIGAPFSKGQPRGGVEKGPAALRKAGLVEKLKETEYNVRDHGDLAFVDVPNDSPFQIVKNPRSVGKANEQLAAVVAETQKNGTISVVLGGDNSMAIGSISGHARVHPDLCVIWVDAHTDINTPLTTSSGNLHGQPVAFLLKELKGKFPDVPGFSWVTPCISAKDIVYIGLRDVDPGEHYIIKTLGIKYFSMTEVDKLGIGKVMEETFSYLLGRKKRPIHLSFDVDGLDPVFTPATGTPVVGGLSYREGLYITEEIYKTGLLSGLDIMEVNPTLGKTPEEVTRTVNTAVALTLSCFGTKREGNHKPETDYLKPPK,test_MD_idx001923,nadp+ +test_WT_idx004727,test,CCOCCO,MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPWQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNNSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP,test_WT_idx004727,dehydroascorbate +test_WT_idx006776,test,C[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(=N)O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21,MTMRIDTDKQMNLLSDKNVAIIGGGPVGLTMAKLLQQNGIDVSVYERDNDREARIFGGTLDLHKGSGQEAMKKAGLLQTYYDLALPMGVNIADEKGNILSTKNVKPENRFDNPEINRNDLRAILLNSLENDTVIWDRKLVMLEPGKKKWTLTFENKPSETADLVILANGGMSKVRKFVTDTEVEETGTFNIQADIHQPEINCPGFFQLCNGNRLMASHQGNLLFANPNNNGALHFGISFKTPDEWKNQTQVDFQNRNSVVDFLLKEFSDWDERYKELIHTTLSFVGLATRIFPLEKPWKSKRPLPITMIGDAAHLMPPFAGQGVNSGLVDALILSDNLADGKFNSIEEAVKNYEQQMFIYGKEAQEESTQNEIEMFKPDFTFQQLLNV,test_WT_idx006776,adenosine 3'-phosphate +test_MD_idx000916,test,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MPLCLKINKKHGEQTRRILIENNLLNKDYKITSEGNYLYLPIKDVDEDILKSILNIEFELVDKELEEKKIIKKPSFREIISKKYRKEIDEGLISLSYDVVGDLVILQISDEVDEKIRKEIGELAYKLIPCKGVFRRKSEVKGEFRVRELEHLAGENRTLTIHKENGYRLWVDIAKVYFSPRLGGERARIMKKVSLNDVVVDMFAGVGPFSIACKNAKKIYAIDINPHAIELLKKNIKLNKLEHKIIPILSDVREVDVKGNRVIMNLAKFAHKFIDKALDIVEEGGVIHYYTIGKDFDKAIKLFEKKCDCEVLEKRIVKSYAPREYILALDFKINKK,test_MD_idx000916,nadph +test_WT_idx012319,test,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MQGRVLANNCKTMSNATERIACIDVGTNTALLLVADLDAAASNIVTVDHRQTIVRLGQNVDEYRMIHPEALDRLIACMTEYRNLCDGLGVQRILAVGTSALRDAANRDEVIAAVKGETGIEIRCISGDEEAALTFFGAVAGLPEVPEPFTVIDIGGGSTEIIMGTVEQVDSAVSINIGSVRMTERFCAAQPPSPEAFEAAKKEINRKLARSLPPFFAGRQQVFGVAGTLTTIAQVCLGDRHFDAAKVQGYRLEYDAVHELLDRLRAMKLNEIVALGIPEGRADVFTMGVLILHQFMRMLGVGSLTVSIQGLRYGVAQQELQKLLMLRNRT,test_WT_idx012319,prephenate +test_WT_idx003595,test,CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@H]12)c1ccco1,MKKVLSLTALMMVLNHSSFAYPMPNPFPPFRIAGNLYYVGTDDLASYLIVTPRGNILINSDLEANVPMIKASIKKLGFKFSDTKILLISHAHFDHAAGSELIKQQTKAKYMVMDEDVSVILSGGKSDFHYANDSSTYFTQSTVDKVLHDGERVELGGTVLTAHLTPGHTRGCTTWTMKLKDHGKQYQAVIIGSIGVNPGYKLVDNITYPKIAEDYKHSIKVLESMRCDIFLGSHAGMFDLKNKYVLLQKGQNNPFVDPTGCKNYIEQKANDFYTELKKQETA,test_WT_idx003595,"benzo[a]pyrene-7,8-diol" +test_MD_idx004231,test,O=C=O,MQEILDAILSGDAASADYAALALPESYRAVTLHKGEERMFDGLASRDKDPRKSLHLDDVPLPELGPGEALVAVMASSVNYNTVWSSIFEPVSTFGFLERYGRLSPLTARHDLPYHVLGSDLAGVVLRTGAGVNAWKPGDEVVAHCLSVELESPDGHNDTMMDPEQRIWGYETNFGGLAQLALVKTNQLLPKPKHLTWEEAASPGLVNSTAYRQLVSRNGAGLKQGDNVLIWGASGGLGSYATQYALAGGATPICVVSSPRKADICRAMGAEAIIDRSAEGYRFWKDEHHQDPREWKRLGGKIREFTGGEDVDIVFEHPGRETFGASVYVTRKGGTIVTCASTSGYMHQYDNRYLWMSLKRIVGSHFANYREAFEANRLVAKGKIHPTLSKVYALEETGQAALDVHHNKHQGKVGVLCLAPREGLGVTDPELRSKHLTKINAFRNV,test_MD_idx004231,glutaryl-coa +test_MD_idx000488,test,O=C(O)CCc1cccc([O-])c1O,MHAYLHCLSHSPLVGYVDPAQEVLDEVNGVIASARERIAAFSPELVVLFAPDHYNGFFYDVMPPFCLGVGATAIGDFGSAAGELPVPVELAEACAHAVMKSGIDLAVSYCMQVDHGFAQPLEFLLGGLDKVPVLPVFINGVATPLPGFQRTRMLGEAIGRFTSTLNKRVLFLGSGGLSHQAPVPELAKADAHMRDRLLGSGKDLPASERELRQQRVISAAEKFVEDQRTLHPLNPIWDNQFMTLLEQGRIQELDAVSNEELSAIAGKSTHEIKTWVAAFAAISAFGNWRSEGRYYRPIPEWIAGFGSLSARTEN,test_MD_idx000488,1-octanol 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+test_WT_idx001735,test,CC(C)C[C@H](N)C(=O)O,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,test_WT_idx001735,d-glucosone +test_MD_idx005670,test,O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1,MKLYYTPGSCSLSPHIVLRETGLDFSIERIDLRTKKTESGKDFLAINPKGQVPVLQLDNGDILTEGVAIVQYLADLKPDRNLIAPPKALERYHQIEWLNFLASEVHKGYAPLFSSDTPESYLPVVKNKLKSKFVYINDVLSKQKCVCGDHFTVADAYLFTLSQWAPHVALDLTDLSHLQDYLARIAQRPNVHSALVTEGLIKE,test_MD_idx005670,d-glucose +test_WT_idx004280,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MTLPNPGSVLASLTELTQVNRTHALLRRVKDLSVNEFVCLLDFITAEFQQFLRAIELINNEALENMLEKVLEAITLKIGQILQAEHTAIFLVDYDKCQLWSKVPQDNGQKFLEIRTPITVGIPGHVASTGQYLNISETATHPLFSPELERQMGYKINNILCMPVVSSKDQIVAVVQLANKTGNIPFNRNDEESFRDFAASIGIILETCQSFYVAARNQRGVTALLRATQTLGQSLDLEATLQIVMEQARILMQADRSTLFLYRKEMGELWTKVAAAADTTQLIEIRIPANRGIVGYVASTGDALNISDAYKDPRFDPTTDRKTGYLTRNILCLPVFNSANELIGVTQLINKQQGSFTASDEEFMRAFNIQAGVALENARLFENVLLEKQYQKDILQSLSDAVISTDMAGRIVTINDAALELLGCPLGDANHKSNKLLWEQNLIGRVVWEIVPIENLQMRLEDSLKSGAKHYVPEQSLIVGIYQLQMSESRVLHETQDYSILTVRDRINPDIFLPWNLPQTPQSQFITPEEVQILERSINLTVNPLTNPEGGVRGGLVVLEDISQEKRLKTTMYRYLTPHVAEQVMALGEDALMVGERKEVTVLFSDIRGYTTLTENLGAAEVVSLLNQYFETMVEAVFNYEGTLDKFIGDALMAVFGAPLPLTENHAWQAVQSALDMRQRLKEFNQRRIIQAQPQIKIGIGISSGEVVSGNIGSHKRMDYTVIGDGVNLSSRLETVTKEYGCDIILSEFTYQLCSDRIWVRQLDKIRVKGKHQAVNIYELISDRSTPLDDNTQEFLFHYHNGRTAYLVRDFTQAIACFNSAKHIRPTDQAVNIHLERAYNYQQTPPPPQWDGVWTIFTK,test_WT_idx004280,l-glutamate +test_WT_idx007923,test,O=N[O-],MWAAFVFLPTSRFLQRASPPCPSSNLCGRQRSAGRVSAGTASLRAQEGTTNTPPRKLSPVEGIKERSNQLRYPLIDELRNDEIFVSGDAGQILKFHGTYQQDDRDQRTKGEQKKYQFMLRLKMPAGELPASFYRVLDDLSEQYGNSTLRATTRSTFQIHGVLKGNLKHVMATIMNAGGSTAGACGDINRNVITTPAPYQSPPYQHVRFIAKMLAEVFAPQTGALCEAWLDGEKAASIEYWKRDIDMDEVKRIREHDNGRGQVFSGKEEPIYGETYLPRKFKMAVTVPGDNSVDIFTNDIGIVVLMDDNYVLQGYNILVGGGMGRTHNKEATFPRLADPLGFVPPDSLFDTIKAIVAAQRDHGDRQVRTNARMKYLVHRLGIDGFRDLVRSYMTDNGAALQPWRPIPAWEHRDYLGWHEDGTGKLFYGLLIDNGRVRGPLKKALRQIVDEISPGMIMTPHQNLLLTNIMPEQRQVVEGILAQHQVYRDVRHIDQLVRKAMACPALPLCPLAITEAERVMPQYLERIREILGKAGIAPSESFFTRMTGCPNGCSRPYMAELALVGSGPNEVYQLWLGGSPNQTRLAWPFADRLSLNELDRVLEALFVFWRQERRPAEAFGDFCDRIGKNGLEQFVSQYGEGHANGDTSKARASTSRLSKSTANNEEKVPLRPRVSLRPAVHARLRTMAARAGVPLKVLVDEILTKFIASPESEKMFGGRISSAIKTDGNTAMD,test_WT_idx007923,adenosine +test_MD_idx002829,test,CCC(=O)C(=O)[O-],MKIIAYAVRDDERPFFDTWMKENPDVEVKLVPELLTEDNVDLAKGFDGADVLQQKDYTAEVLNKLADEGVKNISLRNVGVDNLDVPTVKARGLNISNVPAYSPNAIAELSVTQLMQLLRQTPMFNKKLAKQDFRWAPDIAKELNTMTVGVIGTGRIGRAAIDIFKGFGAKVIGYDVYRNAELEKEGMYVDTLDELYAQADVITLHVPALKDNYHMLNADAFSKMKDGAYILNFARGTLIDSEDLIKALDSGKVAGAALVTYEYETKIFNKDLEGQTIDDKVFMNLFNRDNVLITPHTAFYTETAVHNMVHVSMNSNKQFIETGKADTQVKFD,test_MD_idx002829,syringaldazine +test_WT_idx009390,test,CC(=O)C(=O)[O-],MKVWLDGRLVDEEEAKVTVLSPSLNYGFGVFEGIRAYWNGENLYVFRLRDHMERLLRSAKIIGLDVPYTAEELSKAVVETVRANGFKEDLYIRPVAYISKPQISLDVRGLQASVAIAAIPFGKYLKVEGVRAAVVSWRRVHTSMMPVMAKATGIYLNSIMAAVEARARGYDEAIMLNAEGKVVEGSGENIFIVRRGVLMTPPLEDGILEGITRETVISIAGDLGIPLLEKSITREELYAADEAFFVGTAAEITPIIEIDGRVLQRGPITQKIAETYRRIVLGKEEKYLPWLTPVY,test_WT_idx009390,nh3 +test_WT_idx007102,test,O=CCCC(=O)O,MPDQLTVYNPATGEEIKTIPQQSATEVEEAIERSHQAFKTWSKTSANERTSLLKKWYELIVEHKEELADLITKENGKPYQEAVGEVLYGAGYIEWFAEEAKRVYGRTVPAPTTGKRIVVTRQPVGPVAAITPWNFPNAMITRKAAPALAAGCTFIIKPAPDTPLSAYELARLAYEAGIPKDVLQVVIGDGEEIGNVFTSSPKIRKITFTGSTPVGKILMKNSADTVKHVSMELGGHAPLIVDEDADIDLAVEQAMASKYRNAGQTCVCANRLIVHESIKDEFAAKLSEQVSKLKVGNGLEEGVNVGPIINKRGFEKIVSQIDDAVEKGAKVIAGGTYDRNDDKGCYFVNPTVLTDVDTSMNIMHEETFGPVAPIVTFSDIDEAIQLANDTPYGLAAYFFTENYRRGIYISENLEYGIIGWNDGGPSAVQAPFGGMKESGIGREGGSEGIEPYLETKYLSIGL,test_WT_idx007102,zn2+ +test_MD_idx004948,test,NC(C(=O)O)C(O)c1ccccc1,MSNQTFESVASSSLTQSLASLDPEVAQRIDAELARQQRGLEVIASENHTAQAIMQAQGSVLTNKYAEGYPGRRYYGGCEEVDVIETLAIERLKELFGAKFANVQPHSGAQANASVYHALVRPGDTVLGLNLNHGGHLTHGMKLNFSGRLFNIVPYGVDEETYQVDMDEVERLAVEHQPKMIVAGWSAYPRQLDFKRFREIADKVGAYLFVDMAHFAGLVAAGLHPSPVPHAHVVTSTTHKTLAGPRGGLILSNDAEIAKKLNSAVFPGQQGGPLEHVIAGKAVAFKIAGSPEFKERQERTLAGSKILAERLTREDVVAKGISVLTGGTDVHLVLVDLRDSELDGQQAEDLLAQVEITVNRNSVPFDPRPPMVTSGLRIGTPALATRGFSEAAFAEVAEIIAQALIAGADGNTAALPELKERVLALAEAHPLYPDLPKVSE,test_MD_idx004948,l-ornithine +test_MD_idx000164,test,CCCCCCCCO,MANEVIKCKAAVAWEAGKPLSIEEIEVAPPKAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIAVTQGKGLMPDGTSRFTCKGKTILHYMGTSTFSEYTVVADISVAKIDPLAPLDKVCLLGCGISTGYGAAVNTAKLEPGSVCAVFGLGGVGLAVIMGCKVAGASRIIGVDINKDKFARAKEFGATECINPQDFSKPIQEVLIEMTDGGVDYSFECIGNVKVMRAALEACHKGWGVSVVVGVAASGEEIATRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTHNLSFDEINKAFELMHSGKSIRTVVKI,test_MD_idx000164,nad+ +test_WT_idx005556,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MTTIAFLGLGNMGAPMSANLVGAGHVVRGFDPAPTAASGAAAHGVAVFRSAPEAVAEADVVITMLPTGEVVRRCYTDVLAAARPATLFIDSSTISVTDAREVHALAESHGMLQLDAPVSGGVKGAAAATLAFMVGGDESTLRRARPVLEPMAGKIIHCGAAGAGQAAKVCNNMVLAVQQIAIAEAFVLAEKLGLSAQSLFDVITGATGNCWAVHTNCPVPGPVPTSPANNDFKPGFSTALMNKDLGLAMDAVAATGATAPLGSHAADIYAKFAADHADLDFSAVIHTLRARADA,test_WT_idx005556,nh3 +test_WT_idx012779,test,O=Cc1ccc(Br)cc1,MLSSLVVTVIWSLFCNSLVDSLTCDQLPKAAINPIQEFIDSNPLEFEYVLTETFECTTRIYVQPARWSTTKAPTALDIKGTQIMAYDFVGGPENSAHLNECHTGDKQVWYFQYTNLLTDNGSSYCAYRCNGTEIIEYKCASNNNGTDPLQHQAMEVAKTVPNGDKIHYAKSNCPETHGCFAFY,test_WT_idx012779,"6-phenyl-2,3,4,5-tetrahydropyridine" +test_MD_idx007865,test,C[C@@](O)(CCOP(=O)(O)OP(=O)(O)O)CC(=O)O,MTVYTASVTAPVNIATLKYWGKRDTKLNLPTNSSISVTLSQDDLRTLTSAATAPEFERDTLWLNGEPHSIDNERTQNCLRDLRQLRKEMESKDASLPTLSQWKLHIVSENNFPTAAGLASSAAGFAALVSAIAKLYQLPQSTSEISRIARKGAGSACRSLFGGYVAWEMGKAEDGHDSMAVQIADSSDWPQMKACVLVVSDIKKDVSSTQGMQLTVATSELFKERIEHVVPKRFEVMRKAIVEKDFATFAKETMMDSNSFHATCLDSFPPIFYMNDTSKRIISWCHTINQFYGETIVAYTFDAGPNAVLYYLAENESKLFAFIYKLFGSVPGWDKKFTTEQLEAFNHQFESSNFTARELDLELQKDVARVILTQVGSGPQETNESLIDAKTGLPKE,test_MD_idx007865,ceftazidime +test_MD_idx008966,test,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@@H]([C@H](O)CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O,MAELLTPKIVIIGAGPTGLGAAVRLTELGYKNWHLYECNDTPGGLSRSFLDENGFTWDLGGHVIFSHYQYFDDVMDWAVQGWNVLQRESWVWVRGRWVPYPFANNIHRLPEQDRKRCLDELVRSHARKYAEPPNNFEESFTRQFGEGIADIFMRPYNFKVWALPPCLMSTEWVGERVAPVDLERIRQNIQENRDDLGWGPNATFRFPQRGGTGIIYHAIKAKLPSEKLTFNSGFQAIAIDADAKTITFSNGEVVSYDYLISTVPFDDLLRMTKGTGFKGYDEWPAIADKMVYSSTNVIGIGVKGTPPPHLKTACWLYFPEDTSPFYRATVFSNYSKYNAPEGHWSLMLEVSESKYKPVNHSALIEDCIVGCLASNLLRPKDLLVSKWHYRIEKGYPTPFIGRNNLLEKAQPELMSRCIYSRGRFGAWRYEVGNQDHSFMQGVEAIDHVLGLATEETTVANPGRVNGTRATTRFGLLQKDM,test_MD_idx008966,d-glyceraldehyde 3-phosphate +test_WT_idx005742,test,CC(=O)C(=O)[O-],MESALKEQRGGESVLDLSPRATPAGGVEDVYGEDCATEDQLITPWTIAVSSGYNLLRDPRYNKGLAFTERERDAHYLRGLLPPVISTQELQEKKIMQSLRQYDVPLHKYVAMMELEERNERLFYKLLIDNVEELLPIVYTPTVGEACQKYGSIFKRPQGLYISLKEKGRILEVLKNWPERSIQVIVVTDGERILGLGDLGCQGMGIPVGKLALYTALGGVRPSACLPITIDVGTNNEQLLKDEFYIGLRQKRATGQEYYDFLHEFMSAVKQNYGEKILVQFEDFANHNAFELLAKYGTTHLVFNDDIQGTASVVLAGLIASLKLLGGSLADHTFLFLGAGEAGTGIAELIALEISKKTKYPVEETRKKIWLVDSKGLIVSGRKETLQSFKKPWAHEHEPVNNLLDAVKAIKPTVLIGTSGVGRTFTKEVIEAMASTNERPLIMALSNPTSQAECTAEEAYTWSEGRAVFASGSPFPSFEYNGKLNIPGQANNCYIFPGFGFGLVMSGTIRVHDDMLLAASEALAAQVTEEHFAKGMIYPPFADIRKISAHIAASVAAKAYELVVATRLPRPANLVKYAESCMYTPNYRSYR,test_WT_idx005742,nad+ +test_MD_idx001645,test,N=c1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O3)c2[nH]1,MKEFYLTVEQIGDSIFERYIDSNGRERTREVEYKPSLFAHCPESQATKYFDIYGKPCTRKLFANMRDASQWIKRMEDIGLEALGMDDFKLAYLSDTYNYEIKYDHTKIRVANFDIEVTSPDGFPEPSQAKHPIDAITHYDSIDDRFYVFDLLNSPYGNVEEWSIEIAAKLQEQGGDEVPSEIIDKIIYMPFDNEKELLMEYLNFWQQKTPVILTGWNVESFAIPYVYNRIKNIFGESTAKRLSPHRKTRVKVIENMYGSREIITLFGISVLDYIDLYKKFSFTNQPSYSLDYISEFELNVGKLKYDGPISKLRESNHQRYISYNIIAVYRVLQIDAKRQFINLSLDMGYYAKIQIQSVFSPIKTWDAIIFNSLKEQNKVIPQGRSHPVQPYPGAFVKEPIPNRYKYVMSFDLTSLYPSIIRQVNISPETIAGTFKVAPLHDYINAVAERPSDVYSCSPNGMMYYKDRDGVVPTEITKVFNQRKEHKGYMLAAQRNGEIIKEALHNPNLSVDEPLDVDYRFDFSDEIKEKIKKLSAKSLNEMLFRAQRTEVAGMTAQINRKLLINSLYGALGNVWFRYYDLRNATAITTFGQMALQWIERKVNEYLNEVCGTEGEAFVLYGDTDSIYVSADKIIDKVGESKFRDTNHWVDFLDKFARERMEPAIDRGFREMCEYMNNKQHLMFMDREAIAGPPLGSKGIGGFWTGKKRYALNVWDMEGTRYAEPKLKIMGLETQKSSTPKAVQKALKECIRRMLQEGEESLQEYFKEFEKEFRQLNYISIASVSSANNIAKYDVGGFPGPKCPFHIRGILTYNRAIKGNIDAPQVVEGEKVYVLPLREGNPFGDKCIAWPSGTEITDLIKDDVLHWMDYTVLLEKTFIKPLEGFTSAAKLDYEKKASLFDMFDF,test_MD_idx001645,nadh 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+test_MD_idx006574,test,O=C(OCc1ccccc1)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MRNPLRYTLLAFLLGHLGIAQSAPLTADQDHAQLLHVLGIENLRRGADGNTDSPFAANTDEAKANTALDSLPPLLTSVSGQAIASATDWEANRPALLNTFSQEIYGYVPGGAPELHWKAGSTTPIDDSGTSAIRQHFTSTLVHPENAALNLSLNFTLVLPKSNKPVPVVVVMSFDPGIWERFRDRMPAERYAQIQADNARWREQVVNAGWGYAEIIPTEFQADSGDGLSQGIIGFVNNGKPRNPTDWGALRAWAWSASQVLTYLQTDSRVAADRISVHGHSRFGKAALVAMAFDNRFAAGFISSSGEGGAKLWRRNFGEQVGNLAGAGEYHWMAGNFVKYAGPKKVNDIPVDAHQLLALCAPRPVLVSVGSQGESAVDPKGMLLAAYHATPAYALFGEQGVTQNELPAVGNGLLAGKLAFRQHEGGHTPAPNWETFITFATRQWASPNRLK,test_MD_idx006574,p-nitrophenyl butyrate +test_MD_idx003436,test,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O,MNKHLLAKIALLSAVQLVTLSAFADVPLTPSQFAKAKSENFDKKVILSNLNKPHALLWGPDNQIWLTERATGKILRVNPESGSVKTVFQVPEIVNDADGQNGLLGFAFHPDFKNNPYIYISGTFKNPKSTDKELPNQTIIRRYTYNKSTDTLEKPVDLLAGLPSSKDHQSGRLVIGPDQKIYYTIGDQGRNQLAYLFLPNQAQHTPTQQELNGKDYHTYMGKVLRLNLDGSIPKDNPSFNGVVSHIYTLGHRNPQGLAFTPNGKLLQSEQGPNSDDEINLIVKGGNYGWPNVAGYKDDSGYAYANYSAAANKSIKDLAQNGVKVAAGVPVTKESEWTGKNFVPPLKTLYTVQDTYNYNDPTCGEMTYICWPTVAPSSAYVYKGGKKAITGWENTLLVPSLKRGVIFRIKLDPTYSTTYDDAVPMFKSNNRYRDVIASPDGNVLYVLTDTAGTVQKDDGSVTNTLENPGSLIKFTYKAK,test_MD_idx003436,l-tryptophan 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+test_WT_idx006389,test,COc1ccccc1O,MAFRTGFSAFISLSLALGALAAIGPVADLHITDANVSPDGFTRPAVLAGGTFPGPLITGKQGDNFQINVIDELTDATMLKSTSIHWHGIFQKGTNWADGPSFVNQCPITTGNSFLYDFSVPDQTGTYWYHSHLSTQYCDGLRGALVIYDDNDPHKDLYDVDDETTVITLADWYHTQARLITGVPVSDATLINGLGRYLNGPTDAPLAVITVDQGKRYRFRLVSISCDPNFVFSIDNHSMTVIEVDAVNSQPLVVDSIQIFAAQRYSFILNANQSVGNYWIRANPNLGNTGFTNGINSAILRYNGAPVAEPNTTQTASTNPLNEVNLHPLVPTPVPGTPQPGGVDVVQNLVLGFSGGKFTINGVAFSPPTVPVLLQILSGTTTAQDLLPTGSIIELPLGKTVELTLAAGVLGGPHPFHLHGHTFHVVRSAGQTTPNYVDPILRDTVNTGAAGDNVTIRFTTDNPGPWFLHCHIDWHLEAGFAVVFAEGLNQTNAANPTPDAWNNLCDLYNALPAGDQ,test_WT_idx006389,l-galactose 1-phosphate +test_WT_idx008021,test,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MAASYEEERDIQKNYWIEHSADLTVEAMMLDSRASDLDKEERPEVLSLLPPYEGKSVLELGAGIGRFTGELAQKAGELIALDFIDNVIKKNESINGHYKNVKFMCADVTSPDLKITDGSLDLIFSNWLLMYLSDKEVELLAERMVGWIKVGGYIFFRESCFHQSGDSKRKSNPTHYREPRFYSKVFQECQTRDAAGNSFELSMIGCKCIGAYVKNKKNQNQICWIWQKVSSENDRGFQRFLDNVQYKSSGILRYERVFGQGFVSTGGLETTKEFVEKMNLKPGQKVLDVGCGIGGGDFYMAEKFDVHVVGIDLSVNMISFALERAIGLSCSVEFEVADCTTKHYPDNSFDVIYSRDTILHIQDKPALFRTFFKWLKPGGKVLISDYCRSPKTPSAEFSEYIKQRGYDLHDVQAYGQMLKDAGFTDVIAEDRTDQFMQVLKRELDRVEKEKEKFISDFSKEDYDDIVGGWKSKLERCASDEQKWGLFIANKN,test_WT_idx008021,atp +test_WT_idx008276,test,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccccc1,MASSPASLVFKVHRREPELIKPAKPTPHEFKLLSDIDDQEGLRFHIPVIQFYRHNPSVQGKDPVKVIREAIAKTLVFYYPFAGRLREGQNRKLMVECTGEGILFIEADADVTLEQFGDALQPPFPCLEELIFDVPGSSGVLNCPLLLIQVTRLKCGGFIFGLRLNHTMSDASGIVQFMAAVGEMARGATTPSVPAVWERHVLNARNPPRVTCIHREYEEVADTNGTIIPLDDMAHRSFFFGPSEISALRKLIPPHLSRCSTFEILTACLWKCRTIALQPDPTEEMRIICIVNAREKFNPPLPTGYYGNGFAFPVAVATAGELSEKPFGYALELVRKAKADVTEEYMRSVASLMVTKGRPHFTVVRAYLVSDLRSAGFEVVDFGWGNAIYGGAAKGGVGAIPGVASFLIPFKNKKGENGIVVPFCLPAPAMERFVEELDGMLKGQLQSGQTHSKFIASSL,test_WT_idx008276,mandelonitrile +test_MD_idx007405,test,O=C1N=C(O)C2(O)NC(O)=NC2=N1,MSTLSTHILDISTGTPAEGVTVSLSREGETLANLVTNAQGKIATFSAAPLPAGRYCLTAETGAWFARAGRESVFTRAQIDFVIGEAAEDHFHLPFLIAPGGWSTYRGS,test_MD_idx007405,penicillin g +test_WT_idx005331,test,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O,MDPKHQRVTLNDGHSIPVLGFGTYAPDEVPKSEAGEAAKIAIDVGFRHIDTAHAYQNEEEVGLAIRSKIADGTVKREDVFCTTKLWCTFFRPELVRKGLEQSLRKLQLDYVDLYLMHYPIAMKPGEEMFPTDEHGKTISDTVDICATWEAMEKCKDAGLAKSIGVSNFNHKQLEKILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSKDIVLVAYSALGSSRDPKWVDQSSPVLLEDPVIGALAKKHKQSPALIALRYQLQRGVVVLAKSFIEREIKENIKVFGFQLSSEDMKALDGLNQNLRYCPAHFYIGHPHYPFSDEY,test_WT_idx005331,"1-chloro-2,4-dinitrobenzene" +test_MD_idx005351,test,O=C([O-])[C@H](O)CO,MSLVVFPFKHEHPEVLLHNVRVAAAHPRVHEVLCIGYERDQTYEAVERAAPEISRATGTPVSVRLQERLGTLRPGKGDGMNTALRYFLEETQWERIHFYDADITSFGPDWITKAEEAADFGYGLVRHYFPRASTDAMITWMITRTGFALLWPHTELSWIEQPLGGELLMRREVAAMLYEDERVRRRSDWGIDTLYTFVTVQQGVSIYECYIPEGKAHRLYGGLDDLRTALVECFAAIQSLQHEVVGQPAIHRQEHPHRVPVHIAERVGYDVEATLHRLMQHWTPRQVELLELFTTPVREGLRTCQRRPAFNFMDEMAWAATYHVLLEHFQPGDPDWEELLFKLWTTRVLNYTMTVALRGYDYAQQYLYRMLGRYRYQAALENGRGHPVPPRAALSTA,test_MD_idx005351,dimethylallyl diphosphate +test_WT_idx003524,test,O=C([O-])C1=C(C[n+]2ccccc2)CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12,MMKGWIKCGLAGAVVLMASFWGGSVRAAGMSLTQVSGPVYVVEDNYYVQENSMVYFGAKGVTVVGATWTPDTARELHKLIKRVSSKPVLEVINNNYHTDRAGGNAYWKSIGAKVVSTRQTRELMKSDWAEIVAFTRKGLPEYPDLPLVLPNVVHDGDFTLQEGKLRAFYAGPAHTPDGIFVYFPDEQVLYGNCILKEKLGNLSFADVKAYPQTLERLKAMKLPIKTVVGGHDSPLHGPELIDHYEALIKAATHS,test_WT_idx003524,4-hydroxypropiophenone +test_WT_idx007510,test,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MLLFETVREMGHEQVLFCHSKNPEIKAIIAIHDTTLGPAMGATRILPYINEEAALKDALRLSRGMTYKAACANIPAGGGKAVIIANPENKTDDLLRAYGRFVDSLNGRFITGQDVNITPDDVRTISQETKYVVGVSEKSGGPAPITSLGVFLGIKAAVESRWQSKRLDGMKVAVQGLGNVGKNLCRHLHEHDVQLFVSDVDPIKAEEVKRLFGATVVEPTEIYSLDVDIFAPCALGGILNSHTIPFLQASIIAGAANNQLENEQLHSQMLAKKGILYSPDYVINAGGLINVYNEMIGYDEEKAFKQVHNIYDTLLAIFEIAKEQGVTTNDAARRLAEDRINNSKRSKSKAIAA,test_WT_idx007510,cephaloridine 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+test_WT_idx005939,test,O=C(O)C(=O)CO,MESIGVLMMCPMSSYLENELEKRFNLLRFWTSPEKSVLLETHRNSIRAVVGNASAGADAQLISDLPNLEIVSSFSVGLDKIDLGKCKEKGIRVTNTPDVLTEDVADLAIGLILALLRRLCECDRYVRSGKWKQGEFQLTTKFSGKSVGIIGLGRIGTAIAKRAEAFSCPINYYSRTIKPDVAYKYYPTVVDLAQNSDILVVACPLTEQTRHIVDRQVMDALGAKGVLINIGRGPHVDEQELIKALTEGRLGGAALDVFEQEPHVPEELFGLENVVLLPHVGSGTVETRNAMADLVVGNLEAHFSGKSLLTPVV,test_WT_idx005939,atp +test_WT_idx013157,test,CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O,MENFPTEYFLNTTVRLLEYIRYRDSNYTREERIENLHYAYNKAAHHFAQPRQQQLLKVDPKRLQASLQTIVGMVVYSWAKVSKECMADLSIHYTYTLVLDDSKDDPYPTMVNYFDDLQAGREQAHPWWALVNEHFPNVLRHFGPFCSLNLIRSTLDFFEGCWIEQYNFGGFPGSHDYPQFLRRMNGLGHCVGASLWPKEQFNERSLFLEITSAIAQMENWMVWVNDLMSFYKEFDDERDQISLVKNYVVSDEISLHEALEKLTQDTLHSSKQMVAVFSDKDPQVMDTIECFMHGYVTWHLCDRRYRLSEIYEKVKEEKTEDAQKFCKFYEQAANVGAVSPSEWAYPPVAQLANVRSKDVKEVQKPFLSSIELVE,test_WT_idx013157,s-adenosyl-l-methionine +test_WT_idx002322,test,N=c1nc(O)c2nc[nH]c2[nH]1,MSEKYIVTWDMLQIHARKLASRLMPSEQWKGIIAVSRGGLVPGALLARELGIRHVDTVCISSYDHDNQRELKVLKRAEGDGEGFIVIDDLVDTGGTAVAIREMYPKAHFVTIFAKPAGRPLVDDYVVDIPQDTWIEQPWDMGVVFVPPISGR,test_WT_idx002322,(s)-indan-1-ol +test_WT_idx006512,test,Cc1ccc(O)c(O)c1,MTVKISHTAEVQDLIKEAAGFNSDQGSPRLKQLMHRLISDAFKIIEDLEVTEDEFWLAVDRLNKVGAHAEFGLLLPGLSMEHFMDLLQDAKDQQIGLAGGTPRTIEGPLYVANAPLSEGFARMDDGSEDDVGIPLFIKGTVLNTDGKPVAGAIVDLWHANTNGTYSYFDESQSAFNLRRRIKTDAEGRYTARSIIPSGYGVNPEGPTQECLSALGRHGQRPAHIHVFVSAPEHRHLTSQINLAGDKYLWDDFAYATREGLVGEARLLDNADASKAHGLDGRQFAELEFDFVLQPAVNADDEHRSQRPRAGQ,test_WT_idx006512,tripropionin 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+test_MD_idx000650,test,CCCCCCCC=O,MATTNGAVENGQPDGKPPALPRPIRNLEVKFTKIFINNDWHESKSGRKFATYNPSTLEKICEVEEGDKPDVDKAVEAAQAAFQRGSPWRRLDALSRGQLLHQLADLVERDRAILATLETMDTGKPFLHAFFVDLEGCIKTFRYFAGWADKIQGRTIPTDDNVVCFTRHEPIGVCGAITPWNFPLLMLAWKLAPALCCGNTVVLKPAEQTPLTALYLASLIKEVGFPPGVVNIVPGFGPTVGAAISSHPQINKIAFTGSTEVGKLVREAASRSNLKRVTLELGGKNPCIVCADADLDLAVECAHQGVFFNQGQCCTAASRVFVEEQVYGEFVRRSVEFAKKRPVGDPFDAKTEQGPQIDQKQFDKILELIESGKKEGAKLECGGSAMEDRGLFIKPTVFSDVTDNMRIAKEEIFGPVQPILKFKNLEEVIKRANSTDYGLTAAVFTKNLDKALKLAAALESGTVWINCYNALYAQAPFGGFKMSGNGRELGEYALAEYTEVKTVTIKLEEKNP,test_MD_idx000650,d-ribulose +test_MD_idx001868,test,CC(O)=NCCCC[C@H](N=C(C)O)C(O)=N[C@H](C)C(O)=N[C@H](C)C(=O)O,MSKFDTSALEAFVRHIPQNYKGPGGVVAVVKDGEVVLQHAWGFADLRTRTPMTLDTRMPICSVSKQFTCAVLLDAVGEPELLDDALEAYLDKFEDERPAVRDLCNNQSGLRDYWALSVLCGADPEGVFLPAQAQSLLRRLKTTHFEPGSHYSYCNGNFRILADLIEAHTGRTLVDILSERIFAPAGMKRAELISDTALFDECTGYEGDTVRGFLPATNRIQWMGDAGICASLNDMIAWEQFIDATRDDESGLYRRLSGPQTFKDGVAAPYGFGLRLHETGGKRLTGHGGALRGWRCQRWHCADERLSTIAMFNFEGGASEVAFKLMNIALGVSSSEVSRVEADSAWFGSWLDDETGLVLSLEDAGHGRMKARFGTSPEMMDVVSANEARSAVTTIRRDGETIELVRASENLRLSMKRVKGEAKHDIIGRYHSDELDADLLLVSEGGAIYGAFEGFLGKSDMYPLYSVGSDVWLLPVQRSMDAPSPGEWKLVFRRDDKGEITGLSVGCWLARGVEYRRVQP,test_MD_idx001868,l-malate +test_WT_idx001868,test,N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21,MSFFHASQRDALNQSLAEVQGQINVSFEFFPPRTSEMEQTLWNSIDRLSSLKPKFVSVTYGANSGERDRTHSIIKGIKDRTGLEAAPHLTCIDATPDELRTIARDYWNNGIRHIVALRGDLPPGSGKPEMYASDLVTLLKEVADFDISVAAYPEVHPEAKSAQADLLNLKRKVDAGANRAITQFFFDVESYLRFRDRCVSAGIDVEIIPGILPVSNFKQAKKFADMTNVRIPAWMAQMFDGLDDDAETRKLVGANIAMDMVKILSREGVKDFHFYTLNRAEMSYAICHTLGVRPGL,test_WT_idx001868,l-malate +test_WT_idx002897,test,O=S([O-])(O)=S,MSQSISSSTKAEEVVSVDVSQAKTLLQSGHQYLDVRTQDEFRRGHCEAAKIVNIPYMLNTPQGRVKNQEFLEQVSSLLNPADDILVGCQSGARSLKATTELVAAGYKKVRNVGGGYLAWVDHSFPINTEEEEPSAN,test_WT_idx002897,cu2+ +test_MD_idx001503,test,N[C@@H](CC(=O)O)C(=O)O,MALVVQKYGGTSVGDLERIHKVAQRIAHYREKGHRLAVVVSAMGHTTDELIALAKRVNPRPPFRELDLLTTTGEQVSVALLSMQLWAMGIPAKGFVQHQIGITTDGRYGDARILEVNPARIREALDQGFVAVIAGFMGTTPEGEITTLGAGGSDTTAVAIAAALGAKECEIYTDTEGVYTTDPHLIPEARKLSVIGYDQMLEMAALGARVLHPRAVYYAKRYGVVLHVRSSFSYNPGTLVKEVAMEMDKAVTGVALDLDHAQIGLIGIPDQPGIAAKVFQALAERGIAVDMIIQGVPGHDPSRQQMAFTVKKDFAQEALEALEPVLAEIGGEAILRPDIAKVSIVGVGLASTPEVPAKMFQAVASTGANIEMIATSEVRISVIIPAEYAEAALRAVHQAFELDKA,test_MD_idx001503,"5beta-pregnane-3,20-dione" +test_WT_idx008041,test,COc1cc2c(cc1OC)CNCC2,MAVEAKQTKKAAIVELLKQLELGLVPYDDIKQLIRRELARRLQWGYKPTYEEQIAEIQNLTHSLRQMKIATEVETLDSQLYEIPIEFLKIMNGSNLKGSCCYFKEDSTTLDEAEIAMLDLYCERAQIQDGQSVLDLGCGQGALTLHVAQKYKNCRVTAVTNSVSQKEYIEEESRRRNLLNVEVKLADITTHEMAETYDRILVIELFEHMKNYELLLRKISEWISKDGLLFLEHICHKTFAYHYEPLDDDDWFTEYVFPAGTMIIPSASFFLYFQDDVSVVNHWTLSGKHFSRTNEEWLKRLDANLDVIKPMFETLMGNEEEAVKLINYWRGFCLSGMEMFGYNNGEEWMASHVLFKKK,test_WT_idx008041,1-chloropropane +test_WT_idx011710,test,CCCCC(=N)O,MGIKLPTLEDLREISKQFNLDLEDEELKSFLQLLKLQLESYERLDSLPDYTPRVKYQRTLGRPPMKEENPYGALVWITSIKGKEEGKLKGKRICIKDNVMIAGIPMLNGSKMLEGFVPHMDATVVSRILDEAGEIVAKTTCEDLCFSGGSHTSYPWPVLNPRNPEYMAGGSSSGSAVAVASGYCDMAVGGDQGGSIRIPSSWVGIYGLKPTHGLVPYTGAFSIEPTLDHLGPMANTVKDVALLLEVIAGRDELDSRQPDSLPPPPVKPYSKLIDGDVKDMKVGIVKEGFNWSNSEKDVDELVLDSAKKLEDYGIKVEDTSIPLHRMGLDIWTPIAIEGATATMILGSGVGWGRKGLFETQIADFFGNSLKSRARDLPNTVKGVLMLGYLMIKMYNNRYYAKARNLSIVLKEAYDSALRKYDALIMPTTPMKAMRYKSEPGFDEYFIMALGMINNTAPFDVTGHPAMNIPVGYSNGLPVGLMIIGRHFEEDKVLKLANVFERIKK,test_WT_idx011710,phenylacetone +test_WT_idx002438,test,CC(=O)OC[C@H](N)C(=O)O,MSTLEQTIGNTPLVKLQRMGPDNGSEVWLKLEGNNPAGSVKDRAALSMIVEAEKRGEIKPGDVLIEATSGNTGIALAMIAALKGYRMKLLMPDNMSQERRAAMRAYGAELILVTKEQGMEGARDLALEMANRGEGKLLDQFNNPDNPYAHYTTTGPEIWQQTGGRITHFVSSMGTTGTITGVSRFMREQSKPVTIVGLQPEEGSSIPGIRRWPTEYLPGIFNASLVDEVLDIHQRDAENTMRELAVREGIFCGVSSGGAVAGALRVAKANPDAVVVAIICDRGDRYLSTGVFGEEHFSQGAGI,test_WT_idx002438,nad+ +test_WT_idx000165,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAQVVAVSRTREDLDSLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVATLQPFLEVTKEACDTSFNVNFRAVVQVSQIVARGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTPMGRANWSDPHKAKVMLDRIPLGKFAEVENVVDTILFLLSNRSSMTTGSALPVDGGFLAT,test_WT_idx000165,nad+ +test_MD_idx009280,test,N[C@@H](Cc1ccccc1)C(=O)O,MERKTVLVIADLGGCPPHMFYKSAAEKYNLVSFIPRPFAITASHAALIEKYSVAVIKDKDYFKSLADFEHPDSIYWAHEDHNKPEEEVVEQIVKVAEMFGADAITTNNELFIAPMAKACERLGLRGAGVQAAENARDKNKMRDAFNKAGVKSIKNKRVTTLEDFRAALEEIGTPLILKPTYLAFSIGVTLITDTETAEDEFNRVNDYLKSINVPKAVTFEAPFIAEEFLQGEYGDWYQTEGYSDYISIEGIMADGEYFPIAIHDKTPQIGFTETSHITPSILDEEAKKKIVEAAKKANEGLGLQNCATHTEIKLMKNREPGLIESAARFAGWNMIPNIKKVFGLDMAQLLLDVLCFGKDADLPDGLLDQEPYYVADCHLYPQHFKQNGQIPETAEDLVIEAIDIPDGLLKGDTEIVSFSAAAPGTSVDLTLFEAFNSIAAFELKGSNSQDVAESIRQIQQHAKLTAKYVLPV,test_MD_idx009280,l-tryptophan 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+test_WT_idx009845,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSAAVTAGKLARAPADPGKAGVPGVAAPGAPAAAPPAKEIPEVLVDPRSRRRYVRGRFLGKGGFAKCFEISDADTKEVFAGKIVPKSLLLKPHQREKMSMEISIHRSLAHQHVVGFHGFFEDNDFVFVVLELCRRRSLLELHKRRKALTEPEARYYLRQIVLGCQYLHRNRVIHRDLKLGNLFLNEDLEVKIGDFGLATKVEYDGERKKTLCGTPNYIAPEVLSKKGHSFEVDVWSIGCIMYTLLVGKPPFETSCLKETYLRIKKNEYSIPKHINPVAASLIQKMLQTDPTARPTINELLNDEFFTSGYIPARLPITCLTIPPRFSIAPSSLDPSNRKPLTVLNKGLENPLPERPREKEEPVVRETGEVVDCHLSDMLQQLHSVNASKPSERGLVRQEEAEDPACIPIFWVSKWVDYSDKYGLGYQLCDNSVGVLFNDSTRLILYNDGDSLQYIERDGTESYLTVSSHPNSLMKKITLLKYFRNYMSEHLLKAGANITPREGDELARLPYLRTWFRTRSAIILHLSNGSVQINFFQDHTKLILCPLMAAVTYIDEKRDFRTYRLSLLEEYGCCKELASRLRYARTMVDKLLSSRSASNRLKAS,test_WT_idx009845,coniferyl aldehyde +test_WT_idx009064,test,N[C@@H](Cc1ccc(O)cc1)C(=O)O,MGSLSPLLPASPRMLPHYFISVLYALFSSLFNLIPDHAKSHLFKSGRAHDFLPSTWKQVDYEIRNVVNHHGRYWWHTTGYVLNLLLQEAGYTDHAQRRILTFFGRSIAPHLGVANEPGAQRWPSFMTDNHNPIELSWDWHTGKKSPTVRFSIEPVGPNAGTQVDPDNQPADAHFRKVLMQALPNTDREWFDHFDQALAPDLPPKGCMEGHPSKIFYAFDLSEEDITGKAYFFPGFKARTTKQTNLQVLAEAIRTAPHCSDNEKLGAFLMFEDFAQDPSTPPLEMDMLAIDLVRPADSRLKIYFRARETSFASVRQMMTMGNRITNPSLEAGLRNLRKLWDGVLAQTGVPDDTPLPAANHRTGGILYNMEFRPGSTAPNVKVYIPARHYAPSDWHVVTALNEYMYGINEKSELPMRTYTETLRKVFTHDALQQRGLHTYIACSVQSGGDLRVVSYMNAQSEKFATT,test_WT_idx009064,d-ribose 5-phosphate +test_MD_idx008944,test,O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO,MIIGTYRLQLNKKFTFYDVIENLDYFKELGVSHLYLSPILKARPGSAHGYDVVDHSEINEELGGKEGYFTLVKEAKSRGLGIIQDIVPNHMAIHHTNWRLMDLLKNWKNSKYYNYFDHYDDNKIILPILEDELDTVIDKGLIKVQKDKIEYRGFILPINDEGVEFLKKINCFDNSCLKKEDIKKLLLMQYYRLTYWKKDYPNYRRFFAVNDLIAVRVELDEVFRESHEIIGKLLVDGLRIDHIDGLYNPKEYLDKLRQLVGNDKIIYVEKILSINEKLRDDWKVDGTTGYDFLNYVNMLLVDGSGEEELTKFYENFIGRKINIDELIIQSKKLVANQLFKGDIERLSKLLNVNYDYLVDFLACMKKYRTYLPYEDINGIRECDKEGKLKDEKGIMRLQQYMPAIWAKGYEDTTLFIYNRLISLNEVGSDLRRFSLSIDDFHNFNQSRVNTISMNTLSTHDTKFSEDVRARISVLSEIPKEWEERVIYWHDLLRPNIDKNDEYRFYQTLVGSYEGFDNKERIKNHMIKVIREAKVHTTWENPNIEYENKVLDFIDEAFENSNFRNDFESFEKKIVYFGYMKSLVATTLKFLSPGVPDIYQGTEVWRFLLTDPDNRMPVDFKKLRELLNNLTEKNLELSDPRVKMLYVKKLLQLRREYSLNDYKPLPFGFQRGKVTVLFSPIVTREVKEKISIRQKSVDWIRNEEISSGVYNLSELIGEHRVVILTEKVGELPI,test_MD_idx008944,udpgalactose 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+test_MD_idx007991,test,CC(=O)C(=O)[O-],MRTPYCVADYLLDRLTDCGADHLFGVPGDYNLQFLDHVIDSPDICWVGCANELNASYAADGYARCKGFAALLTTFGVGELSAMNGIAGSYAEHVPVLHIVGAPGTAAQQRGELLHHTLGDGEFRHFYHMSEPITVAQAVLTEQNACYEIDRVLTTMLRERRPGYLMLPADVAKKAATPPVNALTHKQAHADSACLKAFRDAAENKLAMSKRTALLADFLVLRHGLKHALQKWVKEVPMAHATMLMGKGIFDERQAGFYGTYSGSASTGAVKEAIEGADTVLCVGTRFTDTLTAGFTHQLTPAQTIEVQPHAARVGDVWFTGIPMNQAIETLVELCKQHVHAGLMSSSSGAIPFPQPDGSLTQENFWRTLQTFIRPGDIILADQGTSAFGAIDLRLPADVNFIVQPLWGSIGYTLAAAFGAQTACPNRRVIVLTGDGAAQLTIQELGSMLRDKQHPIILVLNNEGYTVDRAIHGAEQRYNDIALWNWTHIPQALSLDPQSECWRVSEAEQLADVLEKVAHHERLSLIEVMLPKADIPPLLGALTKALEACNNA,test_MD_idx007991,acetyl phosphate +test_WT_idx011965,test,CO[C@@]1(N=C(O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@@H]21,MKKLFVLCVCFFCSITAAGAALPDLKIEKLEEGVFVHTSFEEVNGWGVVTKHGLVVLVNTDAYLIDTPFTATDTEKLVNWFVERGYEIKGTISSHFHSDSTGGIEWLNSQSIPTYASELTNELLKKSGKVQAKYSFSEVSYWLVKNKIEVFYPGPGHTQDNLVVWLPESKILFGGCFIKPHGLGNLGDANLEAWPKSAKILMSKYGKAKLVVSSHSEKGDASLMKRTWEQALKGLKESKKTSSPSN,test_WT_idx011965,hg2+ +test_WT_idx010388,test,CC(=O)OCC(F)F,MAKLIALTLLGMGLALFRNHQSSYQTRLNALREVQPVELPNCNLVKGIETGSEDLEILPNGLAFISSGLKYPGIKSFNPNSPGKILLMDLNEEDPTVLELGITGSKFDVSSFNPHGISTFTDEDNAMYLLVVNHPDAKSTVELFKFQEEEKSLLHLKTIRHKLLPNLNDIVAVGPEHFYGTNDHYFLDPYLQSWEMYLGLAWSYVVYYSPSEVRVVAEGFDFANGINISPDGKYVYIAELLAHKIHVYEKHANWTLTPLKSLDFNTLVDNISVDPETGDLWVGCHPNGMKIFFYDSENPPASEVLRIQNILTEEPKVTQVYAENGTVLQGSTVASVYKGKLLIGTVFHKALYCEL,test_WT_idx010388,nadph 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+test_WT_idx012338,test,Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)nc1O,MSTAGDGERGTVGQEDSAAARPFRFSPEPTLEDIRRLHAEFAAERDWEQFHQPRNLLLALVGEVGELAELFQWKSDTEPGPQAWPPKERAALQEELSDVLIYLVALAARCHVDLPQAVISKMDTNRQRYPVHLSRGSACKYTDLPRGTISENQAVGAGDPASELRDQAST,test_WT_idx012338,"4-androstene-3,17-dione" +test_MD_idx000834,test,NCCc1ccc(O)cc1,MTDLEKPNLAGHMFDVGLIGGGISGLAAAKLLSEYKINVLVLEARDRVGGRTYTVRNEHVKWVDVGGAYVGPTQNRILRLSKELGIETYKVNVNERLVQYVKGKTYPFRGAFPPVWNPLAYLDYNNLWRTMDEMGKEIPVDAPWQARHAQEWDKMTMKDLIDKICWTKTAREFAYLFVNINVTSEPHEVSALWFLWYVRQCGGTARIFSVTNGGQERKFVGGSGQVSEQIMGLLGDKVKLSSPVTYIDQTDDNIIVETLNHEHYECKYVISAIPPILTAKIHFKPELPPERNQLIQRLPMGAVIKCMVYYKEAFWKKKDYCGCMIIEDEEAPIAITLDDTKPDGSLPAIMGFILARKADRQAKLHKDIRKRKICELYAKVLGSQEALYPVHYEEKNWCEEQYSGGCYTAAFPPGIMTQYGRVIRQPVGRIYFAGTETATQWSGYMEGAVEAGERAAREVLNALGKVAKKDIWVEEPESKDVPAIEITHTFLERNLPSVPGLLKITGVSTSVALLCFVLYKIKKLPC,test_MD_idx000834,d-glucose 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+test_MD_idx005738,test,S,MPLFNSILDTIGRTPIVRLQRMAPEHTSVYVKVESFNPGGSVKDRLALSVVLDAEAKGLLKPGDTIVECTSGNVGIALAMVAAARGYRFVAVMGDTFSVERRKLIRAYGGKLVLFPGHLGSKGGNLIADELAEKYGWFRARQFDNPANPSYHRETTASEILADFAGKRLDHFVTGFGTTGTLTGVGQMLRVARPEVRVVALEPSNAAMLARGEWSPHQIQGLAPNFVPGVLDRSVIDDLVTMDEVTARDTSRRLAAEEGIFAGISAGATVATALSIAEHAPEGTVLLAMLPDTGERYLSTFLFDGVDEGSDDAWLASLDTGSGL,test_MD_idx005738,atp +test_WT_idx011357,test,O=[N+]([O-])c1ccc(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)cc1,MPKKLKKIIKLCSMVFVIGILTLLLPEKGAADYPIFSQRFTADPAAVVYNGRLYIYCSHDSDATPGQSTYNIPDITCISTDDLKNWTDHGEVFNAKRDSRWASVSWAPSIVYRNNKFYLYYGNGGNGIGVAVSDSPTGPFKDPLPGPLVSWNTPGVQPAQNMWLFDPGVFVDDDGQAYMYFGGNGQNNIRVIKLGNDMISTVGSAMTMSAPRFFEAAYMHKYNGKYYFSYASDFSQGASKIEYMMSDKPTTGFQYKGVILPQPPDNYSNNNHHAIVEYKGNWYVVYHNRTVAKQRGLDPVYQRNVCIDQMFYNADGTIKQVVPTVDGLKQLKYVDPYTKNLAVTMHKESGIETEECSEGGRNVAFIENGDWIQVKGVDFGNVGPTSFEARVASATNGGNIEIRLDSPTGTLIGTCKVEGTGDWQKWVTKTCSVSKVTGVHDLFFRFTGGSGYLFNFSWWKFNSDATPTPTPPPQPSTVPVTERSAFSKIEVEDFNDIKSSTIQKIGTPNGGSGIGYIENGDWLAYKNIDFGNGATTFKALVASTLSPNIELRLDSPTGTLIGTLKVAATGGFNAYEEQSCNISKVTGKHDLYLVFSGAVNIDWFTFGGSSGIIKRGDTNSDGKINSTDVTALKRHLLRVTQLTGDNLANADVNGDGNVNSTDLLLLKRYILGEIENFPI,test_WT_idx011357,cumene hydroperoxide 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+test_WT_idx001218,test,OCc1ccccc1,MKYFPLFPTLVFAARVVAFPAYASLAGLSQQELDAIIPTLEAREPGLPPGPLENSSAKLVNDEAHPWKPLRPGDIRGPCPGLNTLASHGYLPRNGVATPVQIINAVQEGLNFDNQAAVFATYAAHLVDGNLITDLLSIGRKTRLTGPDPPPPASVGGLNEHGTFEGDASMTRGDAFFGNNHDFNETLFEQLVDYSNRFGGGKYNLTVAGELRFKRIQDSIATNPNFSFVDFRFFTAYGETTFPANLFVDGRRDDGQLDMDAARSFFQFSRMPDDFFRAPSPRSGTGVEVVIQAHPMQPGRNVGKINSYTVDPTSSDFSTPCLMYEKFVNITVKSLYPNPTVQLRKALNTNLDFFFQGVAAGCTQVFPYGRD,test_WT_idx001218,nad+ +test_WT_idx008207,test,NCC(=O)O,MIVPLQGAQMLQMLEKSLRKYLPESLKVYGTVYHMIHGNPFNLKALVDKWPDFNTVVVRPQEQEMTDDLDFYINTYQVYSKDPQNCQEFLESSEVINWKQHLQIQSSQSHLNKTIQNLASIQSFQIKHSENILYVSSETIKKLFPSLLDTKNLSTGSGKPKAIDQDKFKLSSLDVVHAALVNKFWLFGGNERSQRFIERCIKNFPSSCVLGPEGTPASWTLMDQTGEMRMGGTMPEYRLQGLVSFVVHSQDQIMTKRGYPVYSHTEKSNIAMQKMSYTLQHLPMPCAWNQWKCMPM,test_WT_idx008207,2-oxohexanoate 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+test_MD_idx003198,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSYQIAVLAGDGIGPEVMAEARKVLKAVEARFGLNIEYTEYDVGGIAIDNHGCPLPEATLKGCEAADAILFGSVGGPKWEKLPPNEQPERGALLPLRGHFELFCNLRPAKLHDGLEHMSPLRSDISARGFDVLCVRELTGGIYFGKPKGRQGEGESEEAFDTMRYSRREISRIARIAFEAARGRRKKVTSVDKANVLACSVLWRQVVEEVAVDFPDVELEHIYIDNATMQLLRRPDEFDVMLCSNLFGDILSDEIAMLTGSMGLLASASMNSTGFGLFEPAGGSAPDIAGKGIANPIAQILSAALMLRHSLKQEEAASAIERAVTKALNSGYLTGELLSSDQRHKAKTTVQMGDFIADAVKAGV,test_MD_idx003198,h2o2 +test_MD_idx007525,test,N=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(O)n1,MPDVDWNMLRGNATQAAAGAYVPYSRFAVGAAALVDDGRVVTGCNVDNVSYGLTLCAECAVVCALHSTGGGRLLALACVDGHGSVLMPCGRCRQVLLEHGGSELLIDHPVRPRRLGDLLPDAFGLDDLPRERR,test_MD_idx007525,cephalothin +test_MD_idx007000,test,OC[C@H]1O[C@@](CO)(OC[C@@]2(OC[C@@]3(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O,MVQVLSVLVIPLLTLFFGYVASSSIDLSVDTSEYNRPLIHFTPEKGWMNDPNGLFYDKTAKLWHLYFQYNPNATAWGQPLYWGHATSNDLVHWDEHEIAIGPEHDNEGIFSGSIVVDHNNTSGFFNSSIDPNQRIVAIYTNNIPDLQTQDIAFSLDGGYTFTKYENNPVIDVSSNEFRDPKVFWHERFKSMDHGCSEIARVKIQIFGSANLKNWVLNSNFSSGYYGNQYGMSRLIEVPIENSDKSKWVMFLAINPGSPLGGSINQYFVGDFDGFQFVPDDSQTRFVDIGKDFYAFQTFSEVEHGVLGLAWASNWQYADQVPTNPWRSSTSLARNYTLRYVIQMLKLTANIDKSVLPDSINVVDKLKKKNVKLTNKKPIKTNFKGSTGLFDFNITFKVLNLNVSPGKTHFDILINSQELNSSVDSIKIGFDSSQSLFYIDRHIPNVEFPRKQFFTDKLAAYLEPLDYDQDLRVFSLYGIVDKNIIELYFNDGTVAMTNTFFMGEGKYPHDIQIVTDTEEPLFELESVIIRELNK,test_MD_idx007000,acarbose 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+test_MD_idx003893,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MKIVLVLYDAGKHAADEEKLYGCTENKLGIANWLKDQGHELITTSDKEGETSELDKHIPDADIIITTPFHPAYITKERLDKAKNLKLVVVAGVGSDHIDLDYINQTGKKISVLEVTGSNVVSVAEHVVMTMLVLVRNFVPAHEQIINHDWEVAAIAKDAYDIEGKTIATIGAGRIGYRVLERLLPFNPKELLYYQHQALPKEAEEKVGARRVENIEELVAQADIVTVNAPLHAGTKGLINKELLSKFKKGAWLVNTARGAICVAEDVAAALESGQLRGYGGDVWFPQPAPKDHPWRDMRNKYGAGNAMTPHYSGTTLDAQTRYAEGTKNILESFFTGKFDYRPQDIILLNGEYVTKAYGKHDKK,test_MD_idx003893,nad+ +test_MD_idx009346,test,N,MNFYSAYQHGFVRVAACTHHTTIGDPAANAASVLDMARACHDDGAALAVFPELTLSGYSIEDVLLQDSLLDAVEDALLDLVTESADLLPVLVVGAPLRHRHRIYNTAVVIHRGAVLGVVPKSYLPTYREFYERRQMAPGDGERGTIRIGGADVAFGTDLLFAASDLPGFVLHVEIAEDMFVPMPPSAEAALAGATVLANLSGSPITIGRAEDRRLLARSASARCLAAYVYAAAGEGESTTDLAWDGQTMIWENGALLAESERFPKGVRRSVADVDTELLRSERLRMGTFDDNRRHHRELTESFRRIDFALDPPAGDIGLLREVERFPFVPADPQRLQQDCYEAYNIQVSGLEQRLRALDYPKVVIGVSGGLDSTHALIVATHAMDREGRPRSDILAFALPGFATGEHTKNNAIKLARALGVTFSEIDIGDTARLMLHTIGHPYSVGEKVYDVTFENVQAGLRTDYLFRIANQRGGIVLGTGDLSELALGWSTYGVGDQMSHYNVNAGVPKTLIQHLIRWVISAGEFGEKVGEVLQSVLDTEITPELIPTGEEELQSSEAKVGPFALQDFSLFQVLRYGFRPSKIAFLAWHAWNDAERGNWPPGFPKSERPSYSLAEIRHWLQIFVQRFYSFSQFKRSALPNGPKVSHGGALSPRGDWRAPSDMSARIWLDQIDREVPKG,test_MD_idx009346,phosphate 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+test_MD_idx008827,test,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MNYQPTPEDRFTFGLWTVGWQGRDPFGDATRRALDPVESVRRLAELGAHGVTFHDDDLIPFGSSASEREEHVKRFRQALDDTGMKVPMATTNLFTHPVFKDGGFTANDRDVRRYALRKTIRNIDLAVELGAETYVAWGGREGAESGGAKDVRDALDRMKEAFDLLGEYVTSQGYDIRFAIEPKPNEPRGDILLPTVGHALAFIERLERPELYGVNPEVGHEQMAGLNFPHGIAQALWAGKLFHIDLNGQNGIKYDQDLRFGAGDLRAAFWLVDLLESAGYSGPRHFDFKPPRTEDFDGVWASAAGCMRNYLILKERAAAFRADPEVQEALRASRLDELARPTAADGLQALLDDRSAFEEFDVDAAAARGMAFERLDQLAMDHLLGARG,test_MD_idx008827,l-cysteine +test_MD_idx003765,test,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O,MSCPIDKRRTLIAFLRRLRDLGQPPRSVTSKASASRAPKEVPLCPLMTDGETRNVTSLPGPTNWPLLGSLLEIFWKGGLKKQHDTLAEYHKKYGQIFRMKLGSFDSVHLGSPSLLEALYRTESAHPQRLEIKPWKAYRDHRNEAYGLMILEGQEWQRVRSAFQKKLMKPVEIMKLDKKINEVLADFLERMDELCDERGRIPDLYSELNKWSFESICLVLYEKRFGLLQKETEEEALTFITAIKTMMSTFGKMMVTPVELHKRLNTKVWQAHTLAWDTIFKSVKPCIDNRLQRYSQQPGADFLCDIYQQDHLSKKELYAAVTELQLAAVETTANSLMWILYNLSRNPQAQRRLLQEVQSVLPDNQTPRAEDLRNMPYLKACLKESMRLTPSVPFTTRTLDKPTVLGEYALPKGTVLMLNTQVLGSSEDNFEDSHKFRPERWLQKEKKINPFAHLPFGIGKRMCIGRRLAELQLHLALCWIIQKYDIVATDNEPVEMLHLGILVPSRELPIAFRPR,test_MD_idx003765,tetrahydrobiopterin +test_MD_idx001577,test,[Mg+2],MPFPVTTQGSQQTQPPQKHYGITSPISLAAPKETDCLLTQKLVETLKPFGVFEEEEELQRRILILGKLNNLVKEWIREISESKNLPQSVIENVGGKIFTFGSYRLGVHTKGADIDALCVAPRHVDRSDFFTSFYDKLKLQEEVKDLRAVEEAFVPVIKLCFDGIEIDILFARLALQTIPEDLDLRDDSLLKNLDIRCIRSLNGCRVTDEILHLVPNIDNFRLTLRAIKLWAKRHNIYSNILGFLGGVSWAMLVARTCQLYPNAIASTLVHKFFLVFSKWEWPNPVLLKQPEECNLNLPVWDPRVNPSDRYHLMPIITPRYPQQNSTYNVSVSTRMVMVEEFKQGLAITDEILLSKAEWSKLFEAPNFFQKYKHYIVLLASAPTEKQRLEWVGLVESKIRILVGSLEKNEFITLAHVNPQSFPAPKENPDKEEFRTMWVIGLVFKKTENSENLSVDLTYDIQSFTDTVYRQAINSKMFEVDMKIAAMHVKRKQLHQLLPSHVLQKKKKHSTEGVKLTPLNDSSLDLSMDSDNSMSVPSPTSAMKTSPLNSSGSSQGRNSPAPAVTAASVTNIQATEVSLPQINSSESSGGTSSESIPQTATQPAISSPPKPTVSRVVSSTRLVNPPPRPSGNAAAKIPNPIVGVKRTSSPHKEESPKKTKTEEDETSEDANCLALSGHDKTETKEQLDTETSTTQSETIQTATSLLASQKTSSTDLSDIPALPANPIPVIKNSIKLRLNR,test_MD_idx001577,1-deoxy-d-xylulose 5-phosphate +test_WT_idx011857,test,CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O,MKKLFVLCVCFFCSITAAGAALPDLKIEKLEEGVFVHTSFEEVNGWGVVTKHGLVVLVNTDAYLIDTPFTATDTEKLVNWFVERGYEIKGTISSHFHSDSTGGIEWLNSQSIPTYASELTNELLKKSGKVQAKYSFSEVSYWLVKNKIEVFYPGPGHTQDNLVVWLPESKILFGGCFIKPHGLGNLGDANLEAWPKSAKILMSKYGKAKLVVSSHSEKGDASLMKRTWEQALKGLKESKKTSSPSN,test_WT_idx011857,naringenin +test_MD_idx000373,test,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVALLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDPHK,test_MD_idx000373,methanol +test_WT_idx014100,test,O=C([O-])CCC(=O)[O-],MNKGENMNLEMWVQNISATFPWYAQLLRDKQADLSRLESLPLITEELLTQHYYHAENSFPGEHHSYLTSGTTSGKRKRIFYSDNDQRIYLQQRMDIIRDFCGEGHTRACADLGTGHAAATAGEIFQAMGCDVELIDFTRPIEQHIEVLNRFKPDIFFTMPMILDSLIATGKLDFQPKRIILLGDVASLNWQNKVADYFHIQPAQVLDLFGSIEIGSIAFYNHAQKRYQFDSYVRPEVVPVQSLYPGAKYGGDGGILLLTSFAREYFPAVRFVTNDLIEGFAQENVGGRTVYTYQRCLGRFAGEFKHGEKINLSDISDALANNLPYHKYDLADHEGGLVIRIAAKSIPTEVIEAIKHDLLARNPDIAQMISSGLVGDIRIQCVDAQEITGNVSKRRY,test_WT_idx014100,5-phospho-alpha-d-ribose 1-diphosphate +test_WT_idx004217,test,N[C@@H](CO)C(=O)O,MQDTLLTLDTPAAVIDLDRMQRNIARMQQRMDAQGVRLRPHVKTSKSVPVAAAQRAAGASGITVSTLKEAEQFFAAGTTDILYAVSMAPHRLPQALQLRRRGCDLKLIVDSVAAAQAIAAFGREQGEAFEVWIEIDTDGHRSGVGADDTPLLLAIGRTLHDGGMRLGGVLTHAGSSYELDTPEALQALAERERAGCVQAAEALRAAGLPCPVVSVGSTPTALAASRLDGVTEVRAGVYVFFDLVMRNIGVCAAEDVALSVLATVIGHQADKGWAIVDAGWMAMSRDRGTARQKQDFGYGQVCDLQGRVMPGFVLTGANQEHGILARADGAAEADIATRFPLGTRLRILPNHACATGAQFPAYQALAADGSVQTWERLHGW,test_WT_idx004217,hexanoyl-coa +test_WT_idx010394,test,CC(=O)Oc1ccc2ccccc2c1,MNTRSLVLPELLPLLGEIPTVDLSAESLPAFRAGLEQTAGQSFLQAEDYPVTLERLNIPGTENAPPIRLLTVRPRKEATGPRRALLHLHGGGYFAGQPELTTTQLCQFAQELDCVVISPDYRLTPEHPFPAAIEDAYTTLCWITRNADTLGIDPARIGLTGESAGGGLAAGLALLTRDREGPALLFQNLIYPVLDDRTITGQPDASPVGGEFLWTRASNTFMWTALLNPVAPGSADVSPYAAPARATDLSDLPPVYLCVGALDLFLDEDLAYARRLIHQGISVELEIVPGACHIFDQTDTPVATRSIARRIDAMKRGFGL,test_WT_idx010394,3-hydroxypropanoic acid +test_WT_idx000860,test,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O,MAAACRSVKGLVAVITGGASGLGLATAERLVGQGASAVLLDLPNSGGEAQAKKLGNNCVFAPADVTSEKDVQTALALAKGKFGRVDVAVNCAGIAVASKTYNLKKGQTHTLEDFQRVLDVNLMGTFNVIRLVAGEMGQNEPDQGGQRGVIINTASVAAFEGQVGQAAYSASKGGIVGMTLPIARDLAPIGIRVMTIAPGLFGTPLLTSLPEKVCNFLASQVPFPSRLGDPAEYAHLVQAIIENPFLNGEVIRLDGAIRMQP,test_WT_idx000860,nadph +test_WT_idx004169,test,Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)c(=O)nc1O,MKVLVTGGAGFIGSNFVNYMVHKYPNYTFVNVDALTYAGNLENLKPVENAPNYTFVKADITDREKMEKLVADGVDVIVNFAAESHVDRSITEPDTFVKTNIMGTQILLDIARKCNINKYVQISTDEVYGTLGETGYFTEETPLAPNSPYSASKASADLLVRAYHETYGLPVNITRCSNNYGPYHFPEKLIPLMIINALHDKELPVYGDGLNIRDWLYVEDHCAAIDLVIHKGKDGEVYNVGGNNERTNIEIVKRILKELGKSENLIRFVKDRPGHDRRYAIDATKLKTELGWQPKYDFETGIVKTIQWYLDNRDWWERIISGDYQTYYEQQYKQRLEEVQR,test_WT_idx004169,l-arogenate +test_WT_idx002760,test,O=C(OP(=O)(O)O)[C@H](O)COP(=O)(O)O,MSLSSKLSVQDLDLKDKRVFIRVDFNVPLDGKKITSNQRIVAALPTIKYVLEHHPRYVVLASHLGRPNGERNEKYSLAPVAKELQSLLGKDVTFLNDCVGPEVEAAVKASAPGSVILLENLRYHIEEEGSRKVDGQKVKASKEDVQKFRHELSSLADVYINDAFGTAHRAHSSMVGFDLPQRAAGFLLEKELKYFGKALENPTRPFLAILGGAKVADKIQLIDNLLDKVDSIIIGGGMAFTFKKVLENTEIGDSIFDKAGAEIVPKLMEKAKAKGVEVVLPVDFIIADAFSADANTKTVTDKEGIPAGWQGLDNGPESRKLFAATVAKAKTIVWNGPPGVFEFEKFAAGTKALLDEVVKSSAAGNTVIIGGGDTATVAKKYGVTDKISHVSTGGGASLELLEGKELPGVAFLSEKK,test_WT_idx002760,catechol +test_WT_idx003759,test,CCN1CCN(C(O)=N[C@@H](C(O)=N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O,MKLLLYPLLLFLVIPAFAQADFEHAISDLEAHNQAKIGVALVSENGNLIQGYRANERFAMCSTFKLPLAALVLSRIDAGEENPERKLHYDSAFLEEYAPAAKRYVATGYMTVTEAIQSALQLSDNAAANLLLKEVGGPPLLTKYFRSLGDKVSRLDRIEPTLNTNTPGDERDTTTPMSMAQTVSKLIFGDTLTYKSKGQLRRLLIGNQTGDKTIRAGLPDSWVTGDKTGSCANGGRNDVAFFITTAGKKYVLSVYTNAPELQGEERALLIASVAKLARQYVVH,test_WT_idx003759,tetrahydrobiopterin +test_MD_idx000092,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MSASIPDIKLSSGHLMPSIGFGCWKLANATAGEQVYQAIKAGYRLFDGAEDYGNEKEVGDGVKRAIDEGLVKREEIFLTSKLWNNYHDPKNVETALNKTLADLKVDYVDLFLIHFPIAFKFVPIEEKYPPGFYCGDGNNFVYEDVPILETWKALEKLVAAGKIKSIGVSNFPGALLLDLLRGATIKPAVLQVEHHPYLQQPKLIEFAQKAGVTITAYSSFGPQSFVEMNQGRALNTPTLFAHDTIKAIAAKYNKTPAEVLLRWAAQRGIAVIPESNLPERLVQNRSFNTFDLTKEDFEEIAKLDIGLRFNDPWDWDNIPIFV,test_MD_idx000092,1-hexanol +test_MD_idx008880,test,C=C(C)CCOP(=O)(O)OP(=O)(O)O,MPDIVNRKVEHVEIAAFENVDGLSSSTFLNDVILVHQGFPGISFSEINTKTKFFRKEISVPVMVTGMTGGRNELGRINKIIAEVAEKFGIPMGVGSQRVAIEKAEARESFAIVRKVAPTIPIIANLGMPQLVKGYGLKEFQDAIQMIEADAIAVHLNPAHEVFQPEGEPEYQIYALEKLRDISKELSVPIIVKESGNGISMETAKLLYSYGIKNFDTSGQGGTNWIAIEMIRDIRRGNWKAESAKNFLDWGVPTAASIMEVRYSVPDSFLVGSGGIRSGLDAAKAIALGADIAGMALPVLKSAIEGKESLEQFFRKIIFELKAAMMLTGSKDVDALKKTSIVILGKLKEWAEYRGINLSIYEKVRKRE,test_MD_idx008880,l-alanine +test_WT_idx004814,test,OC1CCCc2ccccc21,MSYQSLKNKVVIVTGAGSGIGRAIAKKFALNDSIVVAVELLEDRLNQIVQELRGMGKEVLGVKADVSKKKDVEEFVRRTFETYSRIDVLCNNAGIMDGVTPVAEVSDELWERVLAVNLYSAFYSSRAVIPIMLKQGKGVIVNTASIAGIRGGFAGAPYTVAKHGLIGLTRSIAAHYGDQGIRAVAVLPGTVKTNIGLGSSKPSELGMRTLTKLMSLSSRLAEPEDIANVIVFLASDEASFVNGDAVVVDGGLTVL,test_WT_idx004814,"5,10-methylenetetrahydrofolate" +test_WT_idx012336,test,N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(O)n1,MSTAGDGERGTVGQEDSAAARPFRFSPEPTLEDIRRLHAEFAAERDWEQFHQPRNLLLALVGEVGELAELFQWKSDTEPGPQAWPPKERAALQEELSDVLIYLVALAARCHVDLPQAVISKMDTNRQRYPVHLSRGSACKYTDLPRGTISENQAVGAGDPASELRDQAST,test_WT_idx012336,2-cyclohexen-1-one +test_MD_idx008596,test,O=C(O)[C@H]1CCCN1,MFADHVFHVVDTHTEGEPTRIVLSGVNVKGEDIIEKREYFKEHYDWIRTALLHEPRGHSDQFGAVLVPSDIADFGVIYMDTSGYLDMCGHATMGVATVLVELGIIEKKEPYTTVKLETPAGLVEAKAKVKGGVVKEVTVVDVPSFYVGEFVIEYPGRGKIKVDVAFGGNFYVIADARDLGLRVRREYIKELIPTALKLIKVANEQIKVQHPRKGVQNRINLAMLTDEPEREDSDGKNVVIFGEGSVDRSPCGTGSASRVATLYSKGILKEGDIFVHESILGTQFRIKIVGTTKIGEYTAIIPEITGSAYITKISQDIISKNDPLWKGFLLR,test_MD_idx008596,"(9z,11e)-(13s)-13-hydroperoxyoctadeca-9,11-dienoate" +test_MD_idx008542,test,O=S(=O)(O)CCO,MTQVAEIKSPHEQRLEDNIAGKEDIYRESHKRVFKLLERFDGQKPAIDVERALYFTQSMAETVGQPLVLRWAKALMNVAKNITVMVQDDQLLLGRCGGHDGRYGILYPELDGDFLDIAVRDLPTRPQSPASISPEDAKIVVEQIAPFWKGRTYHEALNKALPAEVHKLTYDDPDGLISRFIVNETSSFRSSIQWVHDYEVVLKRGFNGLKQEMEEKLAALDPASPVDQVDKRPFIEATILVCDAIVLWAKRHADAARKAAEACADPVRKAELIRMAENAEHVPANPARDFYEAVQSQYFTQMFSRLEQKTGTTISNGRMDQYFYPFYKKDMEAGILTDEKTLEYLECMWVGMAEFIDMYISPAGGAFNEGYAHWEAVTIGGQTPDGRDATNDLTYLFLKSKREFPLHYPDLAARIHSRAPERYLWDVAETIKFGSGFPKLCNDEECIPLYVSKGATFEEALDYAVSGCIEIRMPNRDTYTSGGAYTNFASAVEMALYDGKMKKYGDVQLGIQTGDARKFKSWDEFWNAYVQQHMLLLRTTFIQQYIVIQTRAKHFAQPMGSVLHALCRKHCIDLHQPQIPEGLNFGYFEFMGLGTVIDSLAAIKKLVFEDKKLTMDQLIDALEANFEGYEDIQQLLRTAPCYGNDDEYADEIGRELDRMAVSFAAKYGKEMGINNDARYVPATSHVPFGKVVSATPNGRVAWFPLADGSSPSHGADHNGPTAILLSNHNTKNYGMRARAARLINVKFTPKCVEGDAGTEKLVQFIRTWCDLKLWHIQFNVINADTLKKAQKDPQKYRNLIVRIAGYSAYFVDLTPDLQNDLIARTGHDQM,test_MD_idx008542,l-homocysteine +test_MD_idx007902,test,O=C(O)C(=O)Cc1ccccc1,MAPVTIEKFVNQEERHLVSNRSATIPFGEYIFKRLLSIDTKSVFGVPGDFNLSLLEYLYSPSVESAGLRWVGTCNELNAAYAADGYSRYSNKIGCLITTYGVGELSALNGIAGSFAENVKVLHIVGVAKSIDSRSSNFSDRNLHHLVPQLHDSNFKGPNHKVYHDMVKDRVACSVAYLEDIETACDQVDNVIRDIYKYSKPGYIFVPADFADMSVTCDNLVNVPRISQQDCIVYPSENQLSDIINKITSWIYSSKTPAILGDVLTDRYGVSNFLNKLICKTGIWNFSTVMGKSVIDESNPTYMGQYNGKEGLKQVYEHFELCDLVLHFGVDINEINNGHYTFTYKPNAKIIQFHPNYIRLVDTRQGNEQMFKGINFAPILKELYKRIDVSKLSLQYDSNVTQYTNETMRLEDPTNGQSSIITQVHLQKTMPKFLNPGDVVVCETGSFQFSVRDFAFPSQLKYISQGFFLSIGMALPAALGVGIAMQDHSNAHINGGNVKEDYKPRLILFEGDGAAQMTIQELSTILKCNIPLEVIIWNNNGYTIERAIMGPTRSYNDVMSWKWTKLFEAFGDFDGKYTNSTLIQCPSKLALKLEELKNSNKRSGIELLEVKLGELDFPEQLKCWVEAAALKRNKK,test_MD_idx007902,"ng,ng-dimethyl-l-arginine" +test_WT_idx005951,test,CC(C)[C@H](C(=O)[O-])[C@@H](O)C(=O)[O-],MGFVVALIQGDGIGPEVVSKSKTILARLNEKFSLPIEYIEVEAGDTTKNKFGDALPKDSLRVIEKADMILKGPVGETAADVVVKLRLMYDLYANLRPAKSLPGLENKFGDVDILVVRENTEDLYKGLEHVISDGVTVGIKVITRAASTRIAQVALNQALRRKKKVVCVHKSNVMRITDGLFAESCRNVLKGKVEYSEMYVDAAAANLVRNPQAFDVIVTENTYGDILSDEAGQIAGSLGISPSANIGDRKSLFEPVHGAAFDIAGKNIANPTAFLLSVGMMLDRMQELSGDIRYNNAAKSLRDAIYSVYSEGKYLTPDVGGSSTTDEMISAIRSKIG,test_WT_idx005951,acetate +test_WT_idx005770,test,O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO,MPGGRTPSGHCKDIEMSSLAENSHHQLVAAVIGMGSMGLGMARSMKRDGLDVVGYDISAAAVDRFVSEGGRGAASPAAAARDADIVVSVVVNGAQTRDVLFGAGNVANTMKRGAVFISSATMDPAVVRDLAERCTALGLHYLDAPISGGAVKAANGELTIMASGTKTAFEAARPALDAMAGKVYELGDDAGTGAAFKMINQLLAGVHIAAACEAITFAAKQGLDLDKVYEVITASAGNSWMFENRVPHVLEGDYSPRSAIEIFVKDLGIVQDMARTERYPTPLAAAALQMYLAASGAGMGRDDDASLARLYAQLSGTVLPNT,test_WT_idx005770,atp +test_MD_idx007132,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O,MKTVAGKRLLYVMAADAEYGRHLAKLFTPLMIGVGPVEAAVNLASALAHLKLAGDMPDLVISLGSAGSAKLPQAEVYQVSSVSYRDMDASPIGFEKGVTPFLDLPETVELPFRVAGIDTASLSTGGNIVSGKAYERIEADMVDMETYACLRACQAVGVPLLGLRGISDGASELKHVGDFTQHLHVIDEKLAGAVARVERAVADGLLSPS,test_MD_idx007132,mn2+ +test_WT_idx002971,test,[Ca+2],MAKLIALTLLGMGLALFRNHQSSYQTRLNALREVQPVELPNCNLVKGIETGSEDLEILPNGLAFISSGLKYPGIKSFNPNSPGKILLMDLNEEDPTVLELGITGSKFDVSSFNPHGISTFTDEDNAMYLLVVNHPDAKSTVELFKFQEEEKSLLHLKTIRHKLLPNLNDIVAVGPEHFYGTNDHYFLDPYLQSWEMYLGLAWSYVVYYSPSEVRVVAEGFDFANGINISPDGKYVYIAELLAHKIHVYEKHANWTLTPLKSLDFNTLVDNISVDPETGDLWVGCHPNGMKIFFYDSENPPASEVLRIQNILTEEPKVTQVYAENGTVLQGSTVASVYKGKLLIGTVFHKALYCEL,test_WT_idx002971,"2,6-dimethoxyphenol" +test_WT_idx011479,test,CSCC[C@H](N)C(=O)N1CCC[C@H]1C(O)=N[C@@H](C)C(=O)O,MSKMDQLRPVLGRAGVDALWVSAPANVRWLSGFTSAEDGKVLVSPDGATLYTDARYTVQAQEESSLPQYIARPPATYEHAADTVRGLRVGFEAESLTVAELEDLRQAWPNSTLVALRGTLGGLRAVKTPEEIGAIRAAQDLADRVYTEVRPMIRAGVRELDVAVEIETRLRRAGGESAFELIVASGPNGAKPHGHASKRVIEDGDLVTIDMGARLGGYNSDMTRTVAVGTPSAEMKRVYDAVLEAEEAAIAAIRPGVRAADLDKLARDLLTRHGLGEAFAHSLGHGVGLEVHEGPGLRGTSQDVLEAGMVITIEPGAYLPGVGGVRIEDLILVTEDGYEVLSHSAKESV,test_WT_idx011479,3-hydroxysalicylate +test_MD_idx000853,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPGRKEIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNSHSYCFEILERR,test_MD_idx000853,nadph 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+test_MD_idx004289,test,COC1=C(OC)C(=O)C(CC=C(C)C)=C(C)C1=O,MISKLKPQFMFLPKKHILSYCRKDVLNLFEQKFYYTSKRKESNNMKNESLLRLINYNRYYNKIDSNNYYNGGKILSNDRQYIYSPLCEYKKKINDISSYVSVPFKINIRNLGTSNFVNNKKDVLDNDYIYENIKKEKSKHKKIIFLLFVSLFGLYGFFESYNPEFFLYDIFLKFCLKYIDGEICHDLFLLLGKYNILPYDTSNDSIYACTNIKHLDFINPFGVAAGFDKNGVCIDSILKLGFSFIEIGTITPRGQTGNAKPRIFRDVESRSAINSCGFNNMGCDKVTENLILFRKRQEEDKLLSKHIVGVSIGKNKDTVNIVDDLKYCINKIGRYADYIAINVSSPNTPGLRDNQEAGKLKNIILSVKEEIDNLEKNNIMNDESTYNEDNKIVEKKNNFNKNNSHMMKDAKDNFLWFNTTKKKPLVFVKLAPDLNQEQKKEIADVLLETNIDGMIISNTTTQINDIKSFENKKGGVSGAKLKDISTKFICEMYNYTNKQIPIIASGGIFSGLDALEKIEAGASVCQLYSCLVFNGMKSAVQIKRELNHLLYQRGYYNLKEAIGRKHSKS,test_MD_idx004289,l-isoleucine 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+test_WT_idx013150,test,CC(C)=CCC/C(C)=C/COP(=O)(O)OP(=O)(O)O,MATAAGPIATNNSPQNSNAYRTPIAPSVPITHKWSIAEDLTCISNPSKHNNPQTGYRSFSDELYVKYEEKLEDVRKALREVEENPLEGLVMIDALQRLGIDYHFRGEIGAFLQKQQIISSTPDGYPEHGLYEVSTLFRFLRQEGHNVTADVFNNFKDKEGRFRSELSTDIRGLMSLYEASQLRIEGEDILDQAADFSSQLLGRWTKDPNHHEARLVSNTLTHPYHKSLATFMGQKLSYMNCKGPNWDGVDNLQELAKMDLTIVQSIHQKEVFQVSQWWKDTGLANELKLARNQPLKWYMWPMAALTDPRFSEERVELTKPISFIYIIDDIFDVYGTIEELTLFTDAVNRWELSAVEQLPDYMKVCFKALYDVTNEIAYKIYKKHGQNPIDSLQKTWASLCNAFLVEAKWFASGHLPNAEEYLKNGIISSGVHVVLAHMFFLLGDGITQESVDLVDDYPGISTSIATILRLSDDLGSAKDEDQDGYDGSYIECYMKEHKGSSVDSAREEVIRMISEAWKCLNKECLSPNPFSESFRIGSLNMARMIPMMYSYDDNHNLPILEEHMKAMIYNTSL,test_WT_idx013150,vanillate 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+test_MD_idx004439,test,N[C@H](CC(=O)O)C(=O)O,MPPSDPIIVLGAGVIGLTTAVRLLEAHLGANVHILADHWPSDALDAQYASTIAGAHHLSFADDGDARQRRWDMRTFDVLYDEWKAVGERTGLMALTQTEMWEGATSHLAVYEGNPDFRVLDPRTAPCSNITHMVSFTSLTIAPTVYLAALEARVRDLGAKLHRAHVPSLGALRTDPALLALYTRPPAAVFVCAGLGARHLVPAPEAAALFPTRGQVVVVRAPWMRAGFTRQVGSLGGGEGGTKTYIIPRCNGEVVLGGTMEQGDWTPYPRDETVTDILTRALQICPDIAPPYARSWPKDDQVAALRSIVVRDAVGFRPSRAGGARVALASAAGMRVVYNYGHGGAGWQSCWGCAEDAVALWAGGAGGARL,test_MD_idx004439,d-alanine +test_MD_idx003657,test,O=C(O)c1ccc(O)cc1,MKTQVAIIGAGPSGLLLGQLLHKAGIDNVILERQTPDYVLGRIRAGVLEQGMVDLLREAGVDRRMARDGLVHEGVEIAFAGQRRRIDLKRLSGGKTVTVYGQTEVTRDLMEAREACGATTVYQAAEVRLHDLQGERPYVTFERDGERLRLDCDYIAGCDGFHGISRQSIPAERLKVFERVYPFGWLGLLADTPPVSHELIYANHPRGFALCSQRSATRSRYYVQVPLSEKVEDWSDERFWTELKARLPSEVAEKLVTGPSLEKSIAPLRSFVVEPMQHGRLFLAGDAAHIVPPAGAKGLNLAASDVSTLYRLLLKAYREGRGELLERYSAICLRRIWKAERFSWWMTSVLHRFPDTDAFSQRIQQTELEYYLGSEAGLATIAENFVGLPYEEIE,test_MD_idx003657,nadp+ +test_WT_idx013330,test,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(O)=NCCCCNCCCN=C(O)CN=C(O)[C@H](CS)N=C(O)CC[C@H](N)C(=O)O)C(=O)O,MAEPQPPSGGLTDEAALSCCSDADPSTKDFLLQQTMLRVKDPKKSLDFYTRVLGMTLIQKCDFPIMKFSLYFLAYEDKNDIPKEKDEKIAWALSRKATLELTHNWGTEDDETQSYHNGNSDPRGFGHIGIAVPDVYSACKRFEELGVKFVKKPDDGKMKGLAFIQDPDGYWIEILNPNKMATLM,test_WT_idx013330,4-coumaroyl-coa +test_MD_idx003717,test,C=C(C)[C@@H]1CC=C2[C@H](O)CC[C@@H](C)[C@@]2(C)C1,MQFFSLVSIFLFLSFLFLLRKWKNSNSQSKKLPPGPWKIPILGSMLHMIGGEPHHVLRDLAKKYGPLMHLQLGEISAVVVTSRDMAKEVLKTHDVVFASRPKIVAMDIICYNQSDIAFSPYGDHWRQMRKICVMELLNAKNVRSFSSIRRDEVVRLIDSIRSDSSSGELVNFTQRIIWFASSMTCRSAFGQVLKGQDIFAKKIREVIGLAEGFDVVDIFPTYKFLHVLSGMKRKLLNAHLKVDAIVEDVINEHKKNLAAGKSNGALGGEDLIDVLLRLMNDTSLQFPITNDNIKAVIVDMFAAGTETSSTTTVWAMAEMMKNPSVFTKAQAEVREAFRDKVSFDENDVEELKYLKLVIKETLRLHPPSPLLVPRECREDTDINGYTIPAKTKVMVNVWALGRDPKYWDDAESFKPERFEQCSVDFFGNNFEFLPFGGGRRICPGMSFGLANLYLPLAQLLYHFDWKLPTGIMPRDLDLTELSGITAARKGGLYLNATPYQPSRE,test_MD_idx003717,"3alpha,7alpha-dihydroxy-5beta-cholestane" 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+test_WT_idx007663,test,N[C@H](Cc1ccc(O)cc1)C(=O)O,MRDCGRAVVVGCGVIGLSAALVLRERGFGVRVVAREPPERTTSAVAAAVWYPYRAYPEDRVLRWGARTYEVFRGLAADPRSGVRLREGVELLRRTSTGEPWWRGAVSGFRRCRREELPPGCRGGYRFVAPVAEMPAYLAYLLGRFREAGGELELREVSSLEEVAGGADVAVNCSGAGARKLVGDPAVFPIRGQVLRVANPGLERFMLDEENPEGLTYIVPRTEDCVLGGTAEEGSWSTRPDPVTAYSILHRCTALEPRLQGAPVLEHRAGLRPGRPEVRLERTTLPDGTPCIHNYGHGGSGVTLSWGCAEEAAELAAAALDRNP,test_WT_idx007663,ampicillin +test_WT_idx004334,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MGSSVEQNILVTGGAGFIGTHTVVQLLNQGFKVTIIDNLDNSVVEAVHRVRELVGPDLSTKLEFNLGDLRNKGDIEKLFSNQRFDAVIHFAGLKAVGESVGNPRRYFDNNLVGTINLYETMAKYNCKMMVFSSSATVYGQPEIVPCVEDFELQAMNPYGRTKLFLEEIARDIHAAEPEWKIILLRYFNPVGAHESGRIGEDPKGIPNNLMPYIQQVAVGRLPELNVFGHDYPTMDGSAVRDYIHVMDLADGHVAALNKLFSDSKIGCTAYNLGTGQGTSVLEMVSSFEKASGKKIPIKLCPRRAGDATAVYASTQKAEKELGWKAKYGVDEMCRDQWNWANKNPWGFQKKP,test_WT_idx004334,d-aspartate +test_WT_idx012801,test,CCCCCCCCCCCCC/C=C/C=O,MRSIAARSSHAGAGLEQEGVMDLEEGVRQLYPYAAEFGALHEFPERGMPRERLLEELRSMAVREDRKWESGRCSGTMYCGDHEHYAFLNEAYGLFSHVNALQRDLCPSMNRMESEIVAMTVALLHGEAVQRHDGAHRACGALSLGGTESILNATLAYREKARAERGIERPRMIWPASAHPAFRKAAHLFGFDVTVAPIDPVTMQVDADFVRDAVDANTVMLVGSACNYPYGTIDPIGALSAIAVEKDVWLHVDGCLGGWMLPWGEALGYPDIPAFDFRLPGVTSISADTHKFGYGPKGGSVLAWRDASFRRHQYFLMTDWVGGVYGSPGLTGSRSGGLIAATWAALRSLGREGYLARAKAIFETAFDMQAAVRAIPELRVLGKPTFCFAFTSDAFDIYHVNDFMRQRGWRFNGLQHPDALHMCVTGPQTQPGVAERFRQDLGEAVEHARHRAHARPQSSGVYGGDAAGLDLRDDARARAFFTQVLDLFTDCPL,test_WT_idx012801,n1-acetylspermidine +test_MD_idx008755,test,O=C(O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MTPFMTEDFLLDTEFARRLYHDYAKDQPIFDYHCHLPPQQIAEDYRFKNLYDIWLKGDHYKWRAMRTNGVAERLCTGDASDREKFDAWAATVPHTIGNPLYHWTHLELRRPFGITGKLLSPSTADEIWNECNELLAQDNFSARGIMQQMNVKMVGTTDDPIDSLEHHAEIAKDGSFTIKVLPSWRPDKAFNIEQATFNDYMAKLGEVSDTDIRRFADLQTALTKRLDHFAAHGCKVSDHALDVVMFAEANEAELDSILARRLAGETLSEHEVAQFKTAVLVFLGAEYARRGWVQQYHIGALRNNNLRQFKLLGPDVGFDSINDRPMAEELSKLLSKQNEENLLPKTILYCLNPRDNEVLGTMIGNFQGEGMPGKMQFGSGFWFNDQKDGMERQMTQLAQLGLLSRFVGMLTDSRSFLSYTRHEYFRRILCQMIGRWVEAGEAPADINLLGEMVKNICFNNARDYFAIELN,test_MD_idx008755,n(omega)-(l-arginino)succinate +test_WT_idx013267,test,N[C@@H](CSCSC[C@H](N)C(=O)O)C(=O)O,MASKQNDKDGAVRRDASFECGVKAGDWLPGFTPREETVYVHGGVEPDPLTGAILPPIYQNTTFVQESVENYLSKGFSYSRTSNPTVLSLEKKIAEIEGGFGACCFATGMAATVTIFSAFLAPGDHCLVTNCSYGGTNRCARLHFSKYNIDFEFIDFRDPTNVEKAIRPQTKVVFSESPCNPTLYLADIEAISQICKEKKVLHVCDSTFATPYMMRPLDLGADIVVQSTTKYYDGHNCTLGGAVISSTKEIHDKVFFLRNVMGNIMSAQTAFYTLLTLKTLPIRVEKQSANAQKIAEFLSKHHKVEHVIYPGIPSFPQKELALKQHKNVHGGMLAFEVKGGTEAGIRMMNHVPRPWSLCENLGACESIITCPAVFTHANMLREDRLKVGITDGFIRVSVGIEDVNDLIDGLDYALSKA,test_WT_idx013267,4-coumaroyl-coa +test_MD_idx006104,test,N=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(O)n1,MSAPKPFVIGIAGGTASGKTTLAQALARTLGERVALLPMDHYYKDLGHLPLEERLRVNYDHPDAFDLALYLEHAQALLRGLPVEMPVYDFRAMTRSPRRTPVRPAPVVILEGILVLYPKELRDLMDLKVFVDADADERFIRRLKRDVLERGRSLEGVVAQYLEQVKPMHLHFVEPTKRYADVIVPRGGQNPVALEMLAAKALARLARMGAA,test_MD_idx006104,atp 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+test_WT_idx005913,test,C[C@H](O)CC[C@H](C)O,MKVAVITGASRGIGEAIARALARDGYALALGARSVDRLEKIAHELMQEQGVEVFYHHLDVSKAESVEEFSKKVLERFGDVDVVVANAGLGYFKRLEELSEEEFHEMIEVNLLGVWRTLKAFLDSLKRTGGLALVTTSDVSARLIPYGGGYVSTKWAARALVRTFQIENPDVRFFELRPGAVDTYFGGSKPGKPKEKGYLKPDEIAEAVRCLLKLPKDVRVEELMLRSVYQRPEY,test_WT_idx005913,atp 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+test_MD_idx001963,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)C=O)[C@@H](O)[C@H]1O,MGRVYYGGVERTYLYRGRILNLALEGRYEIVEHKPAVAVIALREGRMLFVRQMRPAVGLAPLEIPAGLIEPGEDPLEAARRELAEETGLSGDLTYLFSYFVSPGFTDEKTHVFLAENLKEVEAHPDENEAIEVVWMRPEEALERHQRGEVEFSATGLVGVLYYHAFLRGR,test_MD_idx001963,nadp+ +test_MD_idx005771,test,C=C(OP(=O)(O)O)C(=O)O,MDIKINDITLGNNSPFVLFGGICVLESLDSTLQTCAHYVEVTRKLGIPYIFKASFDKANRSSIHSYRGVGLEEGLKIFEKVKAEFGIPVITDVHEPHQCQPVAEVCDVIQLPAFLARQTDLVVAMAKTGNVVNIKKPQFLSPSQMKNIVEKFHEAGNGKLILCERGSSFGYDNLVVDMLGFGVMKQTCGNLPVIFDVTHSLQTRDAGSAASGGRRAQALDLALAGMATRLAGLFLESHPDPKLAKCDGPSALPLHLLEDFLIRIKALDDLIKSQPILTIE,test_MD_idx005771,(r)-pantothenate 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6-phosphate +test_WT_idx000765,test,O=C[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MNKNKNIGIILAGGVGSRMGLGYPKQFSKIAGKTALEHTLAIFQEHKEIDEIIIVSERTSYRRIEDIVSKLDFSKVNRIIFGGKERSDSTLSAITALQDEPENTKLIIHDAVRPLLATEIISECIAKLDKYNAVDVAIPAVDTIVHVNNDTQEIIKIPKRAEYYQGQTPQAFKLGTLKKAYDIYTQGGIEGTCDCSIVLKTLPEERVGIVSGSETNIKLTRPVDLFIADKLFQSRSHFSLRNITSIDRLYDMKDQVLVVIGGSYGIGAHIIDIAKKFGIKTYSLSRSNGVDVGDVKSIEKAFAEIYAKEHKIDHIVNTAAVLNHKTLVSMSYEEILTSINVNYTGMINAVITAYPYLKQTHGSFLGFTSSSYTRGRPFYAIYSSAKAAVVNLTQAISEEWLPDNIKINCVNPERTKTPMRTKAFGIEPEGTLLDAKTVAFASLVVLASRETGNIIDVVLKDEEYITNILADLYK,test_WT_idx000765,(s)-1-phenylethanol +test_MD_idx002594,test,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,MKRLEGKVAIVTSSTRGIGRASAEALAKEGALVYLAARSEELANEVIADIKKQGGVAKFVYFNAREEETYTSMVEKVAEAEGRIDILVNNYGGTNVNLDKNLTAGDTDEFFRILKDNVQSVYLPAKAAIPHMEKVGGGSIVNISTIGSVVPDISRIAYCVSKSAINSLTQNIALQYARKNIRCNAVLPGLIGTRAALENMTDEFRDSFLGHVPLNRVGRPEDIANAVLYYASDDSGYVTGMIHEVAGGFALGTPLYSEYSPR,test_MD_idx002594,d-galactose 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acid +test_MD_idx005818,test,CC(=O)C(O)COP(=O)(O)O,MNIIQGNLVGTGLKIGIVVGRFNDFITSKLLSGAEDALLRHGVDTNDIDVAWVPGAFEIPFAAKKMAETKKYDAIITLGTVIRGATTHYDYVCNEAAKGIAQAANTTGVPVIFGIVTTENIEQAIERAGTKAGNKGVDCAVLAIEMANLNRSFE,test_MD_idx005818,atp +test_MD_idx000450,test,Nc1c(N=Nc2ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc2)c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3)c([O-])c12.[Na+].[Na+].[Na+].[Na+],MNLEKFVDELPIPEVAEPVKKNPRQTYYEIAMEEVFLKVHSDLPPTKLWTYNGGLPGPTIKANRNEKVKVKWMNKLPLKHFLPVDHTIHAGHHDEPEVKTVVHLHGGVTPASSDGYPEAWFSRDFEATGPFFEREVYEYPNHQQACTLWYHDHAMALTRLNVYAGLAGFYLISDAFEKSLELPKDEYDIPLMIMDRTFQEDGALFYPSRPNNTPEDSDLPDPSIVPFFCGETILVNGKVWPYLEVEPRKYRFRILNASNTRTYELHLDNDATILQIGSDGGFLPRPVHHQSFSIAPAERFDVIIDFSAYENQTIVLKNKAGCGQEVNPETDANIMQFKVTRPLKGRAAKTLRPIFKPLPPLRPSRADNERTLTLTGTQDKYGRPILLLDNQFWNDPVTENPRLGSVEVWNIVNPDRGTHPIHLHLVQFRVIDRRPFDTDIYQSTGEIVYTGPNEAPPLHEQGYKDTIQAHAGEVIRIIARFVPYSGRYVWHCHILEHEDYDMMRPMDIIQ,test_MD_idx000450,benzyl alcohol 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+test_WT_idx007514,test,N[C@@H](CCC(=O)O)C(=O)O,MTMASKSDSTHDESGDEAADSTEPESALETARRQLYHAASYLDIDQNIVERLKYPKKVHEVTIPIERDDGTVEVFTGYRAQHDSVRGPYKGGLRYHPDVTRDECVGLGMWMTWKCAVMDLPFGGAKGGVAVNPKELSPEEKERLTRRFTQEIRDVIGPNQDIPAPDMGTDPQTMAWLMDAYSMQEGETTPGVVTGKPPVVGGSEGREEAPGRSVAIITQLVCEYYDQPLDETTVAVQGYGSVGANAARLLDKWGATIVAISDVNGAMYEPDGIDTASVPSHDEEPEAVTTYADTVISNEELLTLDVDVLIPAALGNVITKENAEAIAADLVVEGANGPTTSTADSILADRDVAVIPDILANAGGVTVSYFEWLQDINRRAWSLERVNDELEAEMQAAWRAVKDEYENRDVTWRDAAYIVALSRIAEAHEARGLWP,test_WT_idx007514,cephalothin 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+test_MD_idx008603,test,N=C(N)NCCC[C@H](N)C(=O)O,MSLGIRYLALLPLFVITACQQPVNYNPPATQVAQVQPAIVNNSWIEISRSALDFNVKKVQSLLGKQSSLCAVLKGDAYGHDLSLVAPIMIENNVKCIGVTNNQELKEVRDLGFKGRLMRVRNATEQEMAQATNYNVEELIGDLDMAKRLDAIAKQQNKVIPIHLALNSGGMSRNGLEVDNKSGLEKAKQISQLANLKVVGIMSHYPEEDANKVREDLARFKQQSQQVLEVMGLERNNVTLHMANTFATITVPESWLDMVRVGGIFYGDTIASTDYKRVMTFKSNIASINYYPKGNTVGYDRTYTLKRDSVLANIPVGYADGYRRVFSNAGHALIAGQRVPVLGKTSMNTVIVDITSLNNIKPGDEVVFFGKQGNSEITAEEIEDISGALFYEMSILWGATNQRVLVD,test_MD_idx008603,geranyl diphosphate 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+test_WT_idx013015,test,N[C@H](CCC(=O)O)C(=O)O,MTISFLLRSCLRSAVRSLPKAALIRNTSSMTEGLQPASVVVLPRSLAPAFESFCQGNRGPLPLLGQSEAVKTLPQLSAVSDIRTICPQLQKYKFGTCTGILTSLEEHSEQLKEMVTFIIDCSFSIEEALEQAGIPRRDLTGPSHAGAYKTTVPCATIAGFCCPLVVTMRPIPKDKLERLLQATHAIRGQQGQPIHIGDPGLLGIEALSKPDYGSYVECRPEDVPVFWPSPLTSLEAVISCKAPLAFASPPGCMVMVPKDTASSASCLTPEMVPEVHAISKDPLHYSIVSAPAAQKVRELESTIAVDPGNRGIGHLLLKDELLQAALSLSHARSVLVTTGFPTHFNHEPPEETDGPPGAIALAAFLQALGKETAMVVDQRALNLHMRIVEDAIRQGVLKTPIPILTYQGRSMEDARAFLCKDGDPKSPRFDHLVAIERAGRAADGNYYNARKMNIKHLVDPIDDIFLAAQKIPGISSTGVGDGGNELGMGKVKAAVKKHIRNGDVIACDVEADFAVIAGVSNWGGYALACALYILNSCQVHERYLRRATGPSRRAGEQSWIQALPSVAKEEKMLGILVENQVRSGVSGIVGMEVDGLPFHDVHAEMIRKLVGATTVHM,test_WT_idx013015,sulfite 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+test_MD_idx000641,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSVGKPLPHDSARAHVTGQARYLDDLPCPANTLHLAFGLSTEASAAITGLDLEPVRESPGVIAVFTAADLPHDNDASPAPSPEPVLATGEVHFVGQPIFLVAATSHRAARIAARKARITYAPRPAILTLDQALAADSRFEGGPVIWARGDVETALAGAAHLAEGCFEIGGQEHFYLEGQAALALPAEGGVVIHCSSQHPSEIQHKVAHALGLAFHDVRVEMRRMGGGFGGKASQGNHLAIACAVAARATGRPCKMRYDRDDDMVITGKRHDFRIRYRIGADASGKLLGADFVHLARCGWSADLSLPVCDRAMLHADGSYFVPALRIESHRLRTNTQSNTAFRGFGGPQGALGMERAIEHLARGMGRDPAELRALNFYDPPERGGLSAPPSPPEPIATKKTQTTHYGQEVADCVLGELVTRLQKSANFTTRRAEIAAWNSTNRTLARGIALSPVKFGISFTLTHLNQAGALVQIYTDGSVALNHGGTEMGQGLHAKMVQVAAAVLGIDPVQVRITATDTSKVPNTSATAASSGADMNGMAVKDACETLRGRLAGFVAAREGCAARDVIFDAGQVQASGKSWRFAEIVAAAYMARISLSATGFYATPKLSWDRLRGQGRPFLYFAYGAAITEVVIDRLTGENRILRTDILHDAGASLNPALDIGQIEGAYVQGAGWLTTEELVWDHCGRLMTHAPSTYKIPAFSDRPRIFNVALWDQPNREETIFRSKAVGEPPFLLGISAFLALHDACAACGPHWPDLQAPATPEAVLAAVRGAEGRA,test_MD_idx000641,d-threose +test_WT_idx006812,test,CC(=O)c1ccc(Cl)cc1,MRTYNTTLASLECDDETLRAHLQGADIPTLLLTVAHLTGDLNVLKPAWKPVVAMGVAHSGMTPEVEAEVREDCLQKLLAFRDSGLPVPARPSSEQLHALGTWLMGPVIEPYLPLVAEELVTAEEDPRAPRWHKDHVAAGREFKVVIIGAGVSGMIAALRFKQAGVPFVVYEKGTDVGGTWRENTYPGCRIDINSFFYSFSFARSTWDDCFAPGPQVFSYMQAVARDKGLYDHIQFNTEVTDAHWDEDRQRWQLLCRDSAGQTRVDSNVVVFAVGQLNRPMIPAIPGKETFQGPAFHSAQWDHNVDWSGKRVAVIGTGASAAQFIPQLAKTAADLKVFARTTNWLLPTPDLHEKISDSCKWLLANLPNYSLWYRATKVMPQSVGFLEDVVVDVDYPPTEVAVSARNDQLRRDICAWMEPQFADRPDLRNVLIPDSPVGSKRIIRDNGTWISTLKRDNVSMIRQPIEAIRPTGICCIDGTVHEFDLIVYGTGFHASKFLMPINITGRDGLALREVWKDDDARAYMGMTVPGFPNMFCMYGPNTGLVVYSTIIQFSEFTATYIVDAVRLLLEGGHQSMEIKAQVFESYNQRVDQANGLRAWGFSRVNSWYKNSKGRVTQNFPFNAVEFWHRTHEVQATDYCLS,test_WT_idx006812,"3',5'-cyclic gmp" +test_WT_idx011284,test,O=[N+]([O-])c1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1,MAANDLAPLITHLYTADPSAHSFNGKLYVYPSHDRETEIEDNDNGDQYDMNDYHVFSMEEMGGPVTDHGVALKAEDIPWVSKQLWAPDAAEKDGKFYLYFPARDKDGVFRIGVASSDKPEGPFTPEPEPIKGSYSIDPASFVDTDGQAYLYFGGIWGGQLQCWRSGKYDASAYTSMENSGDEDAIQPRVAKLTNDMKEFDGPIRNLAILDEHGQPLKAHDHDRRFFEAAWMHKYNGKYYFSYSTGDTHFLCYAIGDHPLGPFTYAGRILEPVVGWTTHHSIAEFKGKWYLFHHDASLSKGVNHLRCVKVREIFYDKDGKITLTPQ,test_WT_idx011284,guaiacol +test_WT_idx009209,test,CC(=O)OC[C@H](N)C(=O)O,MNVYRGVHELIGHTPIVEITRFSLPEGVRLFAKLEFYNPGGSVKDRLGRELIEDALEKGLVTEGGTIIEPTAGNTGIGLALAALQHDLRVIVCVPEKFSIEKQELMKALGATVVHTPTEQGMTGAIAKAKELVNEIPNSYSPSQFANEANPRAYFKTLGPELWSALNGEINIFVAGAGTGGTFMGTASYLKEKNIDIKTVIVEPEGSILNGGKAGSHETEGIGLEFIPPFLKTSYFDEIHTISDRNAFLRVKELAQKEGLLVGSSSGAAFHASLLEAEKAAPGTNIVTIFPDSSERYLSKDIYKGWE,test_WT_idx009209,atp +test_WT_idx010024,test,O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MDKINSRALYTPMHILTFQNALDIAEHFEGLGKVVQVEERTFPDGEVLVRVPEAGPVVVLVARLYPGVNDSVFKLFLALDALNDMGVGRVVVVAPYLPYARQDRRFRPGEPISAKALLKTLANLSVGALVAVDLHKPYIADYVPRVAVRNVYPAEEFAERLKGVDAVVSPDFGSLHRAEAVARILGVPYTYFEKYRDRETGAITLMPRRDLELRGARVAIVDDILSTGGTLVDACKAARTLGASEVYAAVTHCQLLKDAREKAKSCVDRLICTDSILNEFAEVKVGPLLRREVEKLL,test_WT_idx010024,2-dehydro-d-gluconate +test_WT_idx013423,test,NCCCC[C@@H](N)C(=O)O,MVEAIHRSTRIEFSKSSLAYNVQYTKQVSGAKTLWLAVKSNAYGHGLLQVSKIARECGVDGLAVSVLDEGIAIRQAGIDDFILILGPIDVKYAPIASKYHFLTTVSSLDWLKSADKILGKEKLSVNLAVDTGMNRIGVRSKKDLKDEIEFLQEHSDHFSYDGIFTHFASSDNPDDHYFQRQKNRWYELIDGLIMPRYVHVMNSGAAMYHSKELPGCNSIARVGTVVYGVEPSEGVLGPIDKLKPVFELKSALTFVKKIPAGEGISYGSKFVTSRDTWIGTLPIGYGDGWLAEYQDFQLLIDGQKCRQVGQIAMDQMMVALPHEYPIGTEVTLIGKSGKYENTLYDLHKHSGVPPWKITVAFSDRLKRMVVD,test_WT_idx013423,succinyl-coa +test_WT_idx003041,test,C[C@@H](O)C(=O)SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O,MVLGRGSLCLRSLSVLGAACARRGLGQALLGLSLCHTDFRKNLTVQQDMMKIELLPALTDNYMYLIIDEDTQEAAVVDPVQPQKVIETVKKHRVKLTTVLTTHHHWDHAGGNEKLVKLEPGLKVYGGDDRIGALTHKVTHLSTLEVGSLSVKCLSTPCHTSGHICYFVSKPGSSEPSAVFTGDTLFVAGCGKFYEGTADEMYKALLEVLGRLPPDTKVICGHEYTVNNLKFARHVEPGNTAVQEKLAWAKEKNAIGEPTVPSTLAEEFTYNPFMRVKEKTVQQHAGETDPVTTMRAIRREKDQFKVPRD,test_WT_idx003041,h2o2 +test_WT_idx011813,test,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12,MASEKNLTLTHFKGPLYIVEDKEYVQENSMVYIGTDGITIIGATWTPETAETLYKEIRKVSPLPINEVINTNYHTDRAGGNAYWKTLGAKIVATQMTYDLQKSQWGSIVNFTRQGNNKYPNLEKSLPDTVFPGDFNLQNGSIRAMYLGEAHTKDGIFVYFPAERVLYGNCILKENLGNMSFANRTEYPKTLEKLKGLIEQGELKVDSIIAGHDTPIHDVGLIDHYLTLLEKAPK,test_WT_idx011813,indole-3-acetonitrile +test_MD_idx006275,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSSKLVLVLNCGSSSLKFAIIDAVNGEEYLSGLAECFHLPEARIKWKMDGNKQEAALGAGAAHSEALNFIVNTILAQKPELSAQLTAIGHRIVHGGEKYTSSVVIDESVIQGIKDAASFAPLHNPAHLIGIEEALKSFPQLKDKNVAVFDTAFHQTMPEESYLYALPYNLYKEHGIRRYGAHGTSHFYVTQEAAKMLNKPVEELNIITCHLGTGGSVSAIRNGKCVDTSMGLTPLEGLVMGTRSGDIDPAIIFHLHDTLGMSVDAINKLLTKESGLLGLTEVTSDCRYVEDNYATKEDAKRAMDVYCHRLAKYIGAYTALMDGRLDAVVFTDGIGLNAAMVRELSLGKLGVLGFEVDHERNLAARFGKSGFINKEGTRPAVVIPNNEELVIAQDASRLTA,test_MD_idx006275,alpha-d-galactose 1-phosphate +test_MD_idx008724,test,O=C(CO)COP(=O)(O)O,MARTFFVGGNFKLNGSKQSIKEIVERLNTASIPENVEVVICPPATYLDYSVSLVKKPQVTVGAQNAYLKASGAFTGENSVDQIKDVGAKWVILGHSERRSYFHEDDKFIADKTKFALGQGVGVILCIGETLEEKKAGKTLDVVERQLNAVLEEVKDWTNVVVAYEPVWAIGTGLAATPEDAQDIHASIRKFLASKLGDKAASELRILAGGSANGSNAVTFKDKADVDGFLVGGASLKPEFVDIINSRN,test_MD_idx008724,n(omega)-(l-arginino)succinate +test_WT_idx005230,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MAGRWNLEGCTALVTGGSRGIGYGIVEELASLGASVYTCSRNQKELNDCLTQWRSKGFKVEASVCDLSSRSERQELMNTVANHFHGKLNILVNNAGIVIYKEAKDYTVEDYSLIMSINFEAAYHLSVLAHPFLKASERGNVVFISSVSGALAVPYEAVYGATKGAMDQLTRCLAFEWAKDNIRVNGVGPGVIATSLVEMTIQDPEQKENLNKLIDRCALRRMGEPKELAAMVAFLCFPAASYVTGQIIYVDGGLMANCGF,test_WT_idx005230,leaf alcohol +test_MD_idx005971,test,CC(O)=N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O,MATESPATRRVQVAEHPRLLKLKEMFNSKFGSIPKFYVRAPGRVNIIGEHIDYCGYSVLPMAVEQDVLIAVEPVKTYALQLANTNPLYPDFSTSANNIQIDKTKPLWHNYFLCGLKGIQEHFGLSNLTGMNCLVDGNIPPSSGLSSSSALVCCAGLVTLTVLGRNLSKVELAEICAKSERYIGTEGGGMDQSISFLAEEGTAKLIEFSPLRATDVKLPSGAVFVIANSCVEMNKAATSHFNIRVMECRLAAKLLAKYKSLQWDKVLRLEEVQAKLGISLEEMLLVTEDALHPEPYNPEEICRCLGISLEELRTQILSPNTQDVLIFKLYQRAKHVYSEAARVLQFKKICEEAPENMVQLLGELMNQSHMSCRDMYECSCPELDQLVDICRKFGAQGSRLTGAGWGGCTVSMVPADKLPSFLANVHKAYYQRSDGSLAPEKQSLAATKPGGGALVLLEA,test_MD_idx005971,mg2+ +test_WT_idx001291,test,C=[N+]([O-])OCC,MHFPGHSSKKEESAQAALTKLNSWFPTTKNPVIISAPMYLIANGTLAAEVSKAGGIGFVAGGSDFRPGSSHLTALSTELASARSRLGLTDRPLTPLPGIGVGLILTHTISVPYVTDTVLPILIEHSPQAVWLFANDPDFEASSEPGAKGTAKQIIEALHASGFVVFFQVGTVKDARKAAADGADVIVAQGIDAGGHQLATGSGIVSLVPEVRDMLDREFKEREVVVVAAGGVADGRGVVGALGLGAEGVVLGTRFTVAVEASTPEFRRKVILETNDGGLNTVKSHFHDQINCNTIWHNVYDGRAVRNASYDDHAAGVPFEENHKKFKEAASSGDNSRAVTWSGTAVGLIKDQRPAGDIVRELREEAKERIKKIQAFAA,test_WT_idx001291,nadph +test_WT_idx012748,test,CCCC(=O)C(=O)[O-],MTPQKSDACSDPVYTVGDYLLDRLAELGVSEIFGVPGDYNLQFLDHIVAHPTIRWVGSANELNAGYAADGYGRLRGMSAVVTTFGVGELSVTNAIAGSYAEHVPVVHIVGGPTKDAQGTRRALHHSLGDGDFEHFLRISREITCAQANLMPATAGREIDRVLSEVREQKRPGYILLSSDVARFPTEPPAAPLPRYPGGTSPRALSLFTKAAIELIADHQLTVLADLLVHRLQAVKELEALLAADVVPHATLMWGKSLLDESSPNFLGIYAGAASAERVRAAIEGAPVLVTAGVVFTDMVSGFFSQRIDPARTIDIGQYQSSVADQVFAPLEMSAALQALATILTGRGISSPPVVPPPAEPPPAMPARDEPLTQQMVWDRVCSALTPGNVVLADQGTSFYGMADHRLPQGVTFIGQPLWGSIGYTLPAAVGAAVAHPDRRTVLLIGDGAAQLTVQELGTFSREGLSPVIVVVNNDGYTVERAIHGETAPYNDIVSWNWTELPSALGVTNHLAFRAQTYGQLDDALTVAAARRDRMVLVEVVLPRLEIPRLLGQLVGSMAPQ,test_WT_idx012748,"7,8-dihydrofolate" +test_WT_idx007590,test,CNCC(=O)O,MCKKYDVAIIGGGVIGSSVAHFLAERGHKVAIVEKQSIASEASKAAAGLLGVQAEWDAYDPLFELARESRAIFPQLAAVLREKTGVDIGYEEKGIYRIAQNEDEKERILHIMDWQQKTGEDSYFLTGDHVREKEPYLSESIIGAVYYPKDGHVIAPELTKAFAHSAAISGADIYEQTEVFDIRIENNKVTGVITSEGIVTCEKVVIAGGSWSTKLLSYFHRDWGTYPVKGEVVAVRSRKQLLKAPIFQERFYITPKRGGRYVIGATMKPHTFNKTVQPESITSILERAYTILPALKEAEWESTWAGLRPQSNHEAPYMGEHEEIKGLYTCTGHYRNGILLSPISGQYMADLIEGKQENHLLDSLLSRRV,test_WT_idx007590,ticarcillin +test_MD_idx008706,test,O=C[C@H](O)COP(=O)(O)O,MARKYFVAANWKCNGTLESIKSLTNSFNNLDFDPSKLDVVVFPVSVHYDHTRKLLQSKFSTGIQNVSKFGNGSYSGEVSAEIAKDLNIEYVIIGHFERRKYFHETDEDVREKLQASLKNNLKAVVCFGESLEQREQNKTIEVITKQVKAFVDLIDNFDNVILAYEPLWAIGTGKTATPEQAQLVHKEIRKIVKDTCGEKQANQIRILYGGSVNTENCSSLIQQEDIDGFLVGNASLKESFVDIIKSAM,test_MD_idx008706,n(omega)-(l-arginino)succinate +test_WT_idx011623,test,CN=C(O)Oc1cccc2ccccc12,MDQPFKPDRRQLLAGATLLLGASHWPVFASTDAIEPQPYFASVKRAVEQLAAMGQPIADADMARLASLFSREDAEAVIAAEALLERYTLARVTLDKGGMGAAALGGAKRHLVEQGWTAFLVRVSNPSSLTQAFEIYSGSAMPARMFPQASKLAAEQKAYLADTVRKEALIERMWLMSQIEASPVLSGNVVEYKIATIYSRDRGRKTARLGFGAGILQDNPTWGAVSRASVANPLVTDFVSQPSRDIQLQILDDDGVGCMASLMIHDANKHIYPPQVMRLAPDLAFQPHIYRADGETVRLPDGEYHIMVRRGPEYLVQRATVRVSASDARIAVRLKRWIDPAKWGWYSGDTHLHAAGCAHYMLPTEGVAPETMIRHIRGEALSVGEVLTWAGGYSYQKQFFSGAAISPEARLEHPQLQAANNADWKPMPTPKDRESMLRYDLEISGFPSSLSGHLILMRLKELSYPGTHAVEDWPSWNLPVAKWAKAQGALVGYAHCSFGMIVGTNALPNYEIPTFNSVGTNEAIVGVTHGAVDFLAGCNGPPAAELNAWYHLLNCGYTLMMAGETDYPCTVPSVDSRPGIGRTYVKLPQRPVDDAGYSAWVDGLENGHLYWGDGRTHFLHFTVNGRESGKQPLAFVRASNVRVSATIAAMLELTPSPETVQNASEEPWHIEHARIGNSRKVAVELIVNGVAVKRQEMLADGSLQQISFKEKIDRSSWIAMRVLGSGHTYPVFVTIGNKPIRASRRSAEWLRTCVDALWNEKHSLIRDTELADAAAAYDHARQTYDRIIAESDLT,test_WT_idx011623,nadh +test_WT_idx005611,test,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,MDLKHHYLELNDGHFIPILGFGTYAPEEVPKSMAREATKLAIEAGFRHIDSAYLYQNEKEIGLAIQSKIADGTVKREDIFYTSKLWCTFHLPEMVQPTLERCLKEVQLDYVDLYLIHFPIPLKPGEETIPRDEHGNLLYDTVDICDTWEAMEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYLNQSKMLNFCKSNNIALVAYFALGAQRDTWMDQSAPVLLEDPVLCALAKKYKRSPAQIALRYQLQRGVVVLAKSFNEKRIKENIQVFDFQLTSEDMKTIDGLNRNLRYNAGSYFDGHPNHPFSDEY,test_WT_idx005611,atp +test_MD_idx001618,test,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MATTHLDVCAVVPAAGFGRRMQTECPSQYLSIGNQTILEHSVYALLAHPRVKRVVIAISPGDSRFAQLPLANHPQITVVDGGDERADSVLAGLKAAGDAQWVLVHDAARPCLHQDDLARLLALSETSRTGGILAAPVRDTMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGAAITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT,test_MD_idx001618,nad+ +test_MD_idx008836,test,O=P(O)(O)OP(=O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO,MTRRVAIGTDHPAFAIHENLILYVKEAGDEFVPVYCGPKTAESVDYPDFASRVAEMVARKEVEFGVLACGSGIGMSIAANKVPGVRAALCHDHYTAAMSRIANDANIVCVGERTTGVEVIREIIITFLQTPFSGEERHVRRIEKIRAIEASHAGKKGVQ,test_MD_idx008836,sinefungin +test_WT_idx004626,test,N[C@@H](CCC(=O)O)C(=O)O,MSSLADLINLDLSDSTDQIIAEYIWIGGSGLDMRSKARTLPGPVTDPSQLPKWNYDGSSTGQAPGDDSEVIIYPQAIFKDPFRRGNNILVMCDAYTPAGEPIPTNKRHAAAKIFEDPSVVAEETWYGIEQEYTLLQKDIKWPVGWPVGGFPGPQGPYYCGVGADKAFGRDIVDSHYKACLYAGINVSGTNGEVMPGQWEFQVGPTVGIAAADQVWVARYILERITELAGVVLSLDPKPIPGDWNGAGAHTNYSTKSMREDGGYEVIKKAIEKLGLRHKEHIAAYGEGNERRLTGKHETADINTFLWGVANRGASIRVGRDTEQAGKGYFEDRRPASNMDPYTVTSMIAESTILWKP,test_WT_idx004626,nadh +test_MD_idx002742,test,O=C(O)C1(O)C[C@@H](O)C(O)[C@H](O)C1,MAASSTNARLTNPPRLLSKPRLSPTSVANLRFPAADFSTRFFADSSSPRLRSVPFPVVFSDQRRRRSMEPSNVYVASNSTEMEIGSHDIVKNPSLICAPVMADSIDKMVIETSKAHELGADLVEIRLDWLKDFNPLEDLKTIIKKSPLPTLFTYRPKWEGGQYEGDENERRDVLRLAMELGADYIDVELQVASEFIKSIDGKKPGKFKVIVSSHNYQNTPSVEDLDGLVARIQQTGADIVKIATTAVDIADVARMFHITSKAQVPTIGLVMGERGLMSRILCSKFGGYLTFGTLDSSKVSAPGQPTIKDLLDLYNFRRIGPDTKVYGIIGKPVSHSKSPIVHNQAFKSVDFNGVYVHLLVDNLVSFLQAYSSSDFAGFSCGIPHKEAALQCCDEVDPLAKSIGAVNTILRRKSDGKLLGYNTDCIGSISAIEDGLRSSGDPSSVPSSSSPLASKTVVVIGAGGAGKALAYGAKEKGAKVVIANRTYERALELAEAIGGKALSLTDLDNYHPEDGMVLANTTSMGMQPNVEETPISKDALKHYALVFDAVYTPRITRLLREAEESGAITVSGSEMFVRQAYEQFEIFTGLPAPKELYWQIMSKY,test_MD_idx002742,"2,6-dimethoxyphenol" +test_WT_idx012621,test,N[C@@H](CS(=O)O)C(=O)O,MITPLTLATLSKNPILVDFFDPEDGRWNSHVDLGLWSDLYLIAPATANTIGKMAAGIADNLLLTSYLSARCPVFIAPAMDVDMLMHPATQRNLGILKSSGNHIIEPGSGELASGLTGKGRMAEPEEIVREVISFFSKKKITEKPLNGRRVFINAGPTIEPIDPVRFISNYSSGRMGIALADAAAAMGAEVTLVLGPVTLRPSSQDINVIDVRSAAEMKEASVEAFRECDIAILAAAVADFTPLTTSDKKIKRGSGEMVINLRPTEDIAAELGKMKKKNQLLVGFALETDDEITNASSKLKRKNLDMIVLNSLKDPGAGFGHETNRITIIDKSNNIDKFELKTKGEVAADIIRKILTLVH,test_WT_idx012621,aminopropane +test_WT_idx013555,test,O=C[C@H](O)COP(=O)(O)O,MRTFFVGGNWKANPKTVEEAEKLIEMLNGAKVEGNVEVVVAAPFIFLPTLQQKLRKDWKVSAENVFTKPNGAFTGEVTVPMIKSFGIEWTILGHSERRDILKEDDEFLAAKAKFALENGMKIIYCCGEHLSEREAGKASEFVSAQIEKMIPAIPAGKWDDVVIAYEPIWAIGTGKVASTQDAQEMCKVIRDILAAKVGADIANKVRILYGGSVKPNNCNELAACPDVDGFLVGGASLEPGFINIVNSNVHSK,test_WT_idx013555,pentanol +test_WT_idx007521,test,N,MSTTYIVSDFLINTLLTIKRGVELAGLPPEFYEALEKPKRILVVNIPVKMDDGKIKYFEGYRVQHNDALGPFKGGIRFHPEVTLADDIALAMLMTLKNSLAGLPYGGAKGAVRVDPRRLSRRELEELARGYARAVAPLIGEQLDIPAPDVGTDSQVMAWMVDEYSRLVGRNAPAVFTSKPPELWGNPVREYSTGFGVAVAAREVAKRLWGGIVGKTAAVQGLGNVGRWAAYWLEKMGAKVVAVSDVNGVVYRERGLDVDLIRETKAKGPQLLEMISQKNGVEIVKNPDQIFSLDVDILVPAAIENVVREDNVDGVRARLVVEGANGPTTPGAERRLYERGVVVVPDILANAGGVIMSYLEWVENLQWLFWDEEETRRRLEAIMSNNVARVYARWEKEKSWTMRDAAVVTALERIYNAMKTRGWI,test_WT_idx007521,cephalothin +test_WT_idx006926,test,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,MSILTLLLYTSITSPVLYLLLNLRTRHPNRLPPGPTPWPIVGNLPHLGTIPHHSLARLAVKYGPLMHLRLGFVDVVVAASASVAAQFLKTNDAIFASRPPNSGAKHIAYNYQDLVFAPYGPRWRMLRKICSVHLFSAKALDDFRHIRQEEVAILTRALIGAGESTVKLGQLLNVCTTNALARVMLGRRVFGDTGDLKADEFKDMVVQLMVLAGEFNIGDFIPALDWLDMQGITKKMKKLHAQFDSFLNAILEEHKSRHGRTSGHGDLLSTLIALKDDADGEGGKLSDIEIKALLLNLFVAGTDTSSSTVEWAIAELIRHPRMLKQAQEEMDNVVGRDRLVSESDLSQLPFLQAIVKETFRLHPSTPLSLPRISSENCEVDGYHIPKGSTLLVNVWAIARDPKMWADPLEFRPTRFLPGGEKPNVDVKGNDFEVIPFGAGRRICVGISLGLRMVQLLVATLVQTFDWELANGLKPEKLNMNEAYGLTLQREEPLVVHPKPRLAPHVYESG,test_WT_idx006926,"7-o-beta-d-glucosyl-5,7,4'-trihydroxyflavone" +test_MD_idx005016,test,CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](N=C(O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C,MAGSTEFVVRSLERVMVAPSQPSPKAFLQLSTLDNLPGVRENIFNTLLVYNASDRVSVDPAKVIRQALSKVLVYYSPFAGRLRKKENGDLEVECTGEGALFVEAMADTDLSVLGDLDDYSPSLEQLLFCLPPDTDIEDIHPLVVQVTRFTCGGFVVGVSFCHGICDGLGAGQFLIAMGEMARGEIKPSSEPIWKRELLKPEDPLYRFQYYHFQLICPPSTFGKIVQGSLVITSETINCIKQCLREESKEFCSAFEVVSALAWIARTRALQIPHSENVKLIFAMDMRKLFNPPLSKGYYGNVVGTVCAMDNVKDLLSGSLLRVVRIIKKAKVSLNEHFTSTIVTPRSGSDESINYENIVGFGDRRRLGFDEVDFGWGHADNVSLVQHGLKDVSVVQSYFLFIRPPKNNPDGIKILSFMPPSIVKSFKFEMETMTNKYVTKP,test_MD_idx005016,cinnamoyl-coa +test_WT_idx012729,test,C=C(OP(=O)(O)O)C(=O)O,MSLSESLAKYGITGATNIVHNPSHEELFAAETQASLEGFEKGTVTEMGAVNVMTGVYTGRSPKDKFIVKNEASKEIWWTSDEFKNDNKPVTEEAWAQLKALAGKELSNKPLYVVDLFCGANENTRLKIRFVMEVAWQAHFVTNMFIRPTEEELKGFEPDFVVLNASKAKVENFKELGLNSETAVVFNLAEKMQIILNTWYGGEMKKGMFSMMNFYLPLQGIAAMHCSANTDLEGKNTAIFFGLSGTGKTTLSTDPKRLLIGDDEHGWDDDGVFNFEGGCYAKVINLSKENEPDIWGAIKRNALLENVTVDANGKVDFADKSVTENTRVSYPIFHIKNIVKPVSKAPAAKRVIFLSADAFGVLPPVSILSKEQTKYYFLSGFTAKLAGTERGITEPTPTFSSCFGAAFLTLPPTKYAEVLVKRMEASGAKAYLVNTGWNGTGKRISIKDTRGIIDAILDGSIDTANTATIPYFNFTVPTELKGVDTKILDPRNTYADASEWEVKAKDLAERFQKNFKKFESLGGDLVKAGPQL,test_WT_idx012729,nadph +test_WT_idx002293,test,O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,MTRKMPTLVRPTHNGERYEITNPTAMPKAAGFLWNQKMMIQITCRGFATAQFMQPEPAKYAYAPNIEAKTFMQPEPNYYAHHPGRFVYIKDEETGRLFSAPYEPVRAPHDRFVFSAGKTDVFWVIESMGIRVEMTMGLPTHHVAELWTIKVKNLSSRPRKLSVTPYFPIGYMSWMNQSAEWNHNLNGIVASCVTPYQKAADYFKNKYLKDKTYFLCDVPPDSWEASQQAFEGEGGLHNPSALQERNLSGSDARYETPTAAVQYKIALGTGEQQEYRFLFGPAHDEAEIGAMRSKYLSKEGFEQTAADYAAYMARGRGCLHVETPDKDLDNFINNWLPRQVYYHGDVNRLTTDPQTRNYLQDNMGMNYIKPEVSRRAFLTAIAQQEATGAMPDGILLVEGAELKYINQVPHTDHCVWLPVTLEAYLNETGDYSLLKEKVPSANGDKLTVFERFCRAMDWLLKSRDHRGLSYIAQGDWCDPMNMVGYKGKGVSGWLTLATAFSLNIWAKVCDHEGETDLAKRFREGADACNAAANEHLWDGEWFARGITDDNVVFGIKEDKEGRIWLNPQSWSILSGAASPEQIDKMLPQIDSHLNTPYGIQMFGPPYTKMREDVGRVTQKAIGSAENAAVYNHAGIFFIHSLYELGAQQDRAFTLLRQMLPGPTDTDYIQRGQLPIYIPNYYRGAWKECPRTAGRSSQLFNTGTVSWVYRCIIEGLCGLRGDGEGLLIRPQLPSSWNSMKVTREFRGATFNVDIRRGNVKEVTVRNGDKVLPAPHVKDIEPGQTYNLTVTIP,test_WT_idx002293,nadp+ +test_WT_idx010308,test,CCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1,MPLDPRIKELLESGFIVPIGKASVDEVRKIFRQLASAAPKVEVGKVEDIKIPGSEANINARVYLPKANGPYGVLIYLHGGGFVIGDVESYDPLCRAITNACNCVVVSVDYRLAPEYKFPSAVIDSFDATNWVYNNLDKFDGKMGVAIAGDSAGGNLAAVVALLSKGKLNLKYQILIYPAVGFDSVSRSMIEYSDGFFLTREHIEWFGSQYLRSPADLLDFRFSPILVQDLSGLPPALIITAEYDPLRDQGEAYANRLLQAGVPVTSVRFNNVIHGFLSFFPLIEQGRDAIGLIGSVLRRAFYDKS,test_WT_idx010308,pyruvate +test_MD_idx004860,test,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MNEKNIKHSQNFITSKHNIDKIMTNIRLNEHDNIFEIGSGKGHFTLELVQRCNFVTAIEIDHKLCKTTENKLVDHDNFQVLNKDILQFKFPKNQSYKIFGNIPYNISTDIIRKIVFDSIADEIYLIVEYGFAKRLLNTKRSLALFLMAEVDISILSMVPREYAHPKPKVNSSLIRLNRKKSRISHKDKQKYNYFVMKWVNKEYKKIFTKNQFNNSLKHAGIDDLNNISFEQFLSLFNSYKLFNK,test_MD_idx004860,"5,10-methylenetetrahydrofolate" +test_MD_idx003125,test,CC(=O)C(=O)[O-],MTKIITSPSKFIQGPDELSRLSAYTERLGKKAFIIADDFVTGLVGKTVEESYAGKETGYQMALFGGECSKPEIERLCEMSKSEEADVVVGIGGGKTLDTAKAVGYYNNIPVIVAPTIASTDAPTSALSVIYKENGEFEEYLMLPLNPTFVIMDTKVIASAPARLLVSGMGDALATYFEARATKRANKTTMAGGRVTEAAIALAKLCYDTQILEGLKAKLAAEKHLVTEAVEKIIEANTYLSGIGSESGGLAAAHAIHNGLTVLEETHHMYHGEKVAFGTLAQLILEDAPKAEIEEVVSFCLSVGLPVTLGDLGVKELNEEKLRKVAELSCAEGETIYNMPFEVTPDLVYAAIVTADSVGRYYKEKWA,test_MD_idx003125,h2o2 +test_WT_idx007988,test,COC1=C(OC)C(=O)C(CC=C(C)C)=C(C)C1=O,MVPLVAVVSGPRAQLFACLLRLGTQQVGPLQLHTGASHAARNHYEVLVLGGGSGGITMAARMKRKVGAENVAIVEPSERHFYQPIWTLVGAGAKQLSSSGRPTASVIPSGVEWIKARVTELNPDKNCIHTDDDEKISYRYLIIALGIQLDYEKIKGLPEGFAHPKIGSNYSVKTVEKTWKALQDFKEGNAIFTFPNTPVKCAGAPQKIMYLSEAYFRKTGKRSKANIIFNTSLGAIFGVKKYADALQEIIQERNLTVNYKKNLIEVRADKQEAVFENLDKPGETQVISYEMLHVTPPMSPPDVLKTSPVADAAGWVDVDKETLQHRRYPNVFGIGDCTNLPTSKTAAAVAAQSGILDRTISVIMKNQTPTKKYDGYTSCPLVTGYNRVILAEFDYKAEPLETFPFDQSKERLSMYLMKADLMPFLYWNMMLRGYWGGPAFLRKLFHLGMS,test_WT_idx007988,5-methyl-dctp +test_MD_idx004748,test,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MSKIVVVGANHAGTACIKTMLTNYGDANEIVVFDQNSNISFLGCGMALWIGEQIAGPEGLFYSDKEELESLGAKVYMESPVQSIDYDAKTVTALVDGKNHVETYDKLIFATGSQPILPPIKGAEIKEGSLEFEATLENLQFVKLYQNSADVIAKLENKDIKRVAVVGAGYIGVELAEAFQRKGDEVVLIDVVDTCLAGYYDRDLTDLMAKNMEEHGIQLAFGETVKEVAGNGKVEKIITDKNEYDVDMVILAVGFRPNTTLGNGKIDLFRNGAFLVNKRQETSIPGVYAIGDCATIYDNATRDTNYIALASNAVRTGIVAAHNACGTDLEGIGVQGSNGISIYGLHMVSTGLTLEKAKRLGFDAAVTEYTDNQKPEFIEHGNFPVTIKIVYDKDSRRILGAQMAAREDMSMGIHMFSLAIQEGVTIEKLALTDIFFLPHFNKPYNYITMAALGAKD,test_MD_idx004748,chavicol +test_WT_idx002690,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MNNYGIPQNAIITIAGTVGVGKSTLTQALADKLNFKTSFENVEHNPYLDKFYSDFERWSFHLQIYFLAERFKEQKRMFEYGGGFVQDRSIYEDVDIFAKMHEEEGTMSKEDFKTYSDLFNAMVMTPYFPKPDVMIYLECNYDEVIDRIIERGREMEINTDPEYWKKLFKRYDDWINSFNACPVVRININEYDIHKDPESLNPMINKIARIIQTYRQVDTR,test_WT_idx002690,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +test_WT_idx005614,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MDLKHHYLELNDGHFIPILGFGTYAPEEVPKSMAREATKLAIEAGFRHIDSAYLYQNEKEIGLAIQSKIADGTVKREDIFYTSKLWCTFHLPEMVQPTLERCLKEVQLDYVDLYLIHFPIPLKPGEETIPRDEHGNLLYDTVDICDTWEAMEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYLNQSKMLNFCKSNNIALVAYFALGAQRDTWMDQSAPVLLEDPVLCALAKKYKRSPAQIALRYQLQRGVVVLAKSFNEKRIKENIQVFDFQLTSEDMKTIDGLNRNLRYNAGSYFDGHPNHPFSDEY,test_WT_idx005614,atp +test_WT_idx009149,test,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MDERKYNMAEEVKVFSTWSSPFALRVIWALKLKGVEFDTIHEDLSSKSPLLLQYNPIHKMVPVLVHNGKVICESLVILEYIDETWKQSPLLPEDPHQKANARFWAKFGDDKVSSIWSDVLMKEGKEQEEGVSASMENLKYLEEEIRGKKFFGGETIGLADIALGWLAYHLVIFEETLGLKLIDQEKFPSLAAWEQEFANAPIIRENWPDRDKLANLFGVLREANLGKGTPK,test_WT_idx009149,beta-d-glucose 1-phosphate +test_MD_idx001624,test,C[C@](O)(CO)[C@H](O)COP(=O)(O)O,MATTHLDVCAVVPAAGFGKRMQTECPKQYLSIGNQTILEHSVYALLAHPRVKRVVIAISPGDSRFAQLPLANHPQITVVDGGDERADSVLAGLKAAGDAQWVLVHDAARPCLHQDDLARLLALSETSRTGGILAAPVRDTMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGAAITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT,test_MD_idx001624,3-acetylpyridine-adenine dinucleotide +test_MD_idx002577,test,O=C1C(=O)c2ccccc2-c2ccccc21,MEGGLGRAVCLLTGASRGFGRTLAPLLASLLSPGSVLVLSARNDEALRQLEAELGAERSGLRVVRVPADLGAEAGLQQLLGALRELPRPKGLQRLLLINNAGSLGDVSKGFVDLSDSTQVNNYWALNLTSMLCLTSSVLKAFPDSPGLNRTVVNISSLCALQPFKGWALYCAGKAARDMLFQVLALEEPNVRVLNYAPGPLDTDGQQLARETSVDPDMRKGLQELKAKGKLVDCKVSAQKLLSLLEKDEFKSGAHVDFYDK,test_MD_idx002577,d-galactose +test_MD_idx007086,test,O=[N+]([O-])c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,METKENPWWKKAVVYQIYPKSFKDTTGNGVGDIRGIIEKLDYIKELACDVIWLTPIYQSPQNDNGYDISDYYSIHEEYGTMADFEELLEEAHKRGIKVIMDLVVNHTSTEHRWFKEAASGKENLYRDFYIWKDMKPNGAPPTNWESKFGGSAWEFHAESGQYYLHLYDVTQADLNWENEAVRKKVYEMMHFWFEKGIDGFRLDVINVISKDQRFPDDDEGDGRRFYTDGPRVHEFLNEMNREVFSKYDSMTVGEMSSTTIADCIRYTNPESRELDMVFNFAHLKADYPNGEKWALADFDFLKLKKILSEWQTEMNKGGGWNALFWCNHDQPRIVSRYGDDGKYRKKSAKMLATAIHMLQGTPYIYQGEELGMTNPKFDDISLYRDVESLNMYRILKEAGKPEAEIIEILKAKSRDNSRTPVQWNGEENAGFTAGTPWIPVPDNYKEINAEEALNDPDSIFYHYKKLNELRKEFDIITTGDYQLILEDDQELYAYLRNGADEKLLVINNFYGKETEFQLPDDIDIEGYDAKVLISNDTDLPESFKRFTVKPYQSIVYHLAKPC,test_MD_idx007086,l-cysteinylglycine +test_MD_idx007254,test,CC(O)=N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,MSETPRLLFVHAHPDDESLSNGATIAHYTSRGAQVHVVTCTLGEEGAVIGDRWAQLTADHADQLGGYRIGELTAALRALGVSAPIYLGGAGRWRDSGMAGTDQRSQRRFVDADPRQTVGALVAIIRELRPHVVVTYDPNGGYGHPDHVHTHTVTTAAVAAAGVGSGTADHPGDPWTVPKFYWTVLGLSALISGARALVPDDLRPEWVLPRADEIAFGYSDDGIDAVVEADEQARAAKVAALAAHATQVVVGPTGRAAALSNNLALPILADEHYVLAGGSAGARDERGWETDLLAGLGFTASGT,test_MD_idx007254,4-nitroacetanilide +test_WT_idx002025,test,N[C@@H](CCS)C(=O)O,MSQNNPLRALLDKQDILLLDGAMATELEARGCNLADSLWSAKVLVENPELIREVHLDYYRAGAQCAITASYQATPAGFAARGLDEAQSKALIGKSVELARKAREAYLAENPQAGTLLVAGSVGPYGAYLADGSEYRGDYHCSVEAFQAFHRPRVEALLDAGADLLACETLPNFSEIEALAELLTAYPRARAWFSFTLRDSEHLSDGTPLRDVVALLAGYPQVVALGINCIALENTTAALQHLHGLTVLPLVVYPNSGEHYDAVSKTWHHHGEHCAQLADYLPQWQAAGARLIGGCCRTTPADIAALKARS,test_WT_idx002025,l-malate +test_WT_idx012270,test,N#Cc1ccccc1,MLGKIMLNYTKNIRAAAAQISPVLFSQQGTMEKVLDAIANAAKKGVELIVFPETFVPYYPYFSFVEPPVLMGKSHLKLYQEAVTVPGKVTQAIAQAAKTHGMVVVLGVNEREEGSLYNTQLIFDADGALVLKRRKITPTYHERMVWGQGDGAGLRTVDTTVGRLGALACWEHYNPLARYALMAQHEQIHCGQFPGSMVGQIFADQMEVTMRHHALESGCFVINATGWLTAEQKLQITTDEKMHQALSGGCYTAIISPEGKHLCEPIAEGEGLAIADLDFSLIAKRKRMMDSVGHYARPDLLQLTLNNQPWSALEANPVTPNAIPAVSDPELTETIEALPNNPIFSH,test_WT_idx012270,"2,3-dihydroxybenzaldehyde" +test_WT_idx002345,test,CC1=C2N=C(C=C3N=C(C(C)=C4N[C@@](C)([C@@H]5N=C1[C@](C)(CCC(O)=NC[C@@H](C)OP(=O)(O)O[C@H]1[C@@H](O)[C@@H]([n+]6c[nH]c7cc(C)c(C)cc76)O[C@@H]1CO)[C@H]5CC(=N)O)[C@@](C)(CC(=N)O)[C@@H]4CCC(=N)[O-])[C@@](C)(CC(=N)O)[C@@H]3CCC(=N)[O-])C(C)(C)[C@@H]2CCC(=N)[O-].[Co],MKIYTKNGDKGQTRIIGKQILYKNDPRVAAYGEVDELNSWVGYTKSLINSHTQVLSNELEEIQQLLFDCGHDLATPADDERHSFKFKQEQPTVWLEEKIDNYTQVVPAVKKFILPGGTQLASALHVARTITRRAERQIVQLMREEQINQDVLIFINRLSDYFFAAARYANYLEQQPDMLYRNSKDVFR,test_WT_idx002345,"5alpha-androstane-3alpha,17beta-diol" +test_WT_idx001384,test,CCOc1ccc2ccc(=O)oc2c1,MGDSHVDTSSTVSEAVAEEVSLFSMTDMILFSLIVGLLTYWFLFRKKKEEVPEFTKIQTLTSSVRESSFVEKMKKTGRNIIVFYGSQTGTAEEFANRLSKDAHRYGMRGMSADPEEYDLADLSSLPEIDNALVVFCMATYGEGDPTDNAQDFYDWLQETDVDLSGVKFAVFGLGNKTYEHFNAMGKYVDKRLEQLGAQRIFELGLGDDDGNLEEDFITWREQFWPAVCEHFGVEATGEESSIRQYELVVHTDIDAAKVYMGEMGRLKSYENQKPPFDAKNPFLAAVTTNRKLNQGTERHLMHLELDISDSKIRYESGDHVAVYPANDSALVNQLGKILGADLDVVMSLNNLDEESNKKHPFPCPTSYRTALTYYLDITNPPRTNVLYELAQYASEPSEQELLRKMASSSGEGKELYLSWVVEARRHILAILQDCPSLRPPIDHLCELLPRLQARYYSIASSSKVHPNSVHICAVVVEYETKAGRINKGVATNWLRAKEPAGENGGRALVPMFVRKSQFRLPFKATTPVIMVGPGTGVAPFIGFIQERAWLRQQGKEVGETLLYYGCRRSDEDYLYREELAQFHRDGALTQLNVAFSREQSHKVYVQHLLKQDREHLWKLIEGGAHIYVCGDARNMARDVQNTFYDIVAELGAMEHAQAVDYIKKLMTKGRYSLDVWS,test_WT_idx001384,methylglyoxal 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+test_MD_idx009101,test,CC(=O)[O-],MSKDTSVLLEEKRVFIPHYTVVEEAHIKNWEAELEKGKDHENYWAEKAERFEWFRKWDRVLDESNRPFYRWFVNGKINMTYNAVDRWLDTDKRNQVAILYVNERGDERKLTYYELYREVNRTANALKSLGIKKGDAVALYLPMCPELVISMLACAKIGAVHSVTYSGLSVGALVERLNDARAKIIITADGTYRRGGVIKLKPIVDEAILQCPTIETTVVVKHTDIDIEMSDISGREMLFDKLIEGEGDRCDAEEMDAEDPLFILYTSGSTGKPKGVLHTTGGYMVGVASTLEMTFDIHNGDLWWCTADIGWITGHSYVVYGPLLLGTTTLLYEGAPDYPDPGVWWSIVEKYGVTKFYTAPTAIRHLMRFGDKHPKRYNLESLKILGTVGGPINPEAWMWYYRNIGREKCPIIDTWWQIETGMHLIAPLPVTPLKPGSVTKPLPGIEADVVDENGDPVPLGKGGFLVIRKPWPAMFRTLFNDEQRYIDVYWKQIPGGVYTAADMARKDEDGYFWIQGRSDDVLNIAGHRIGTAEVESVFVAHPAVAEAAVIGKADPIKGEVIKAFLILKKGHKLNAALIEELKRHLRHELGPVAVVGEMVQVDSLPKTRSGKIMRRILRAKEEGEDLGDTSTLEE,test_MD_idx009101,2-hydroxymuconate +test_WT_idx003204,test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test_WT_idx003204,h2o2 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+test_WT_idx012211,test,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MNAIADVQSSRDLRNLPINQVGIKDLRFPITLKTAEGTQSTVARLTMTVYLPAEQKGTHMSRFVALMEQHTEVLDFAQLHRLTAEMVALLDSRAGKISVSFPFFRKKTAPVSGIRSLLDYDVSLTGEMKDGAYGHSMKVMIPVTSLCPCSKEISQYGAHNQRSHVTVSLTSDAEVGIEEVIDYVETQASCQLYGLLKRPDEKYVTEKAYENPKFVEDMVRDVATSLIADKRIKSFVVESENFESIHNHSAYAYIAYP,test_WT_idx012211,acetyl-coa +test_MD_idx009179,test,O=C(O)CCC(=O)c1ccccc1C(=O)O,MLTEQPNWLMQRAQLTPERIALIYEDQTVTFAELFAASKRMAEQLAAHSVRKGDTAAILLQNRAEMVYAVHACFLLGVKAVLLNTKLSTHERLFQLEDSGSGFLLTDSSFEKKEYEHIVQTIDVDELMKEAAEEIEIEAYMQMDATATLMYTSGAAGKPKGVQQTFGNHYFSAVSSALNLGITEQDRWLIALPLFHISGLSALFKSVIYGMTVVLHQRFSVSDVLHSINRHEVTMISAVQTMLASLLEETNRCPESIRCILLGGGPAPLPLLEECREKGFPVFQSYGMTETCSQIVTLSPEFSMEKLGSAGKPLFSCEIKIERDGQVCEPYEHGEIMVKGPNVMKSYFNRESANEASFQNGWLKTGDLGYLDNEGFLYVLDRRSDLIISGGENIYPAEVESVLLSHPAVAEAGVSGAEDKKWGKVPHAYLVLHKPVSAGELTDYCKERLAKYKIPAKFFVLDRLPRNASNKLLRNQLKDARKGELL,test_MD_idx009179,chorismate +test_WT_idx002893,test,[Mg+2],MAYRFIKWFEELSKNDVPLVGGKGANLGEMTNAGIPVPPGFCVTAEAYKYFVENVKVSKEDVKRILGEKVNKGTISEVLAQAPDEPRPLQDWIMDIISKTDVDDSKMLQENTEAIRTLIKSLDMPSEIAEEIKQAYKELSQRFGQEEVYVAVRSSATAEDLPEASFAGQQETYLDVLGADDVIDKVKRCWASLWTARATFYRAKQGFDHSKVYLSAVVQKMVNSEKSGVMFTANPVTNNRNEIMINASWGLGEAVVSGAVTPDEYIVEKGTWKIKEKVIAKKEVMVIRNPETGRGTVMVKVAEYLGPEWVEKQVLTDEQIIEVAKMGQKIEDHYGWPQDIEWAYDKDDGKLYIVQSRPITTLKEEATAEEAEEVEEAEVILKGLGASPGIGAGRVVVIFDASEIDKVKEGDILVTTMTNPDMVPAMKRAAAIVTDEGGRTSHAAIVSRELGIPCVVGTKEATKKLKTGMYVTVDGTRGLVYKGIVKSLVKKKEEAKAEGGQVVVAGAPLVTGTMVKVNVSMPEVAERAAATGADGVGLLRAEHMILSIGQHPIKFIKEGKEEELVEKLAEGIEKVAAAFYPRPVWYRTLDAPTNEFREMPGGEDEPEERNPMLGWRGIRRGLDQPELLRAEFKAIKKVVEKGYNNIGVMLPLVSHPEQIREAKRIAREVGLEPHKDVAWGVMIEVPAAAIIIEDLIKEGIDFVSFGTNDLTQYTLAIDRDNERVAKLYDETHPAVLKLIKHVIKVCKRYGVETSICGQAGSDPKMARILVRLGIDSISANPDAVQLIRQVVAQEERKLMLEAARKQLFEEEEEEELF,test_WT_idx002893,o2 +test_MD_idx006702,test,COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C,MVDGNYSVASNVMVPMRDGVRLAVDLYRPDADGPVPVLLVRNPYDKFDVFAWSTQSTNWLEFVRDGYAVVIQDTRGLFASEGEFVPHVDDEADAEDTLSWILEQAWCDGNVGMFGVSYLGVTQWQAAVSGVGGLKAIAPSMASADLYRAPWYGPGGALSVEALLGWSALIGRQLITSRSDARPEDAADFVQLAAICNDVAGAASVTPLAEQPLLGRLIPWVIDQVVDHPDNDESWQSISLFERLGGLATPALITAGWYDGFVGESLRTFVAVKDNADARLVVGPWSHSNLTGRNADRKFGCAATYPIQEATTMHKAFFDRHLRGETDALAGVPKVRLFVMGIDEWRDETDWPLPDTAYTPFYLGGSGAANTSTGGGTLSTSISGTESADTYLYDPADPVPSLGGTLLFHNGDNGPADQRPIHDRDDVLCYSTEVLTDPVEVTGTVSARLFVSSSAVDTDFTAKLVDVFPDGRAIALCDGIVRMRYRETLVNPTLIEAGEIYEVAIDMLATSNVFLPGHRIMVQVSSSNFPKYDRNSNTGGVIAREQLEEMCTAVNRIHRGPEHPSHIVLPIIKR,test_MD_idx006702,amp +test_WT_idx008285,test,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MKKQVTFKPFRLSPVDHSLPKVYIFKSLYFRGVDDTGSLSRLQDGIDRLISCLPFLSGEVVPCADIPDKVGVLQVQMPCPSLQEIPMLLVKSYPNHTWPAASTSERWRNTALLDQSYRPLPDFIPPSKPRPVLRFQANFLADGLMLCMGYNHSVFDGTGAGNILEMLADCCRANPNSILALPTNGDIESELRGLLSSPGVAVANASQEAYAINCAHTEVEPEPSSAMLYCWPFLLSSEKIECLQEACNSLLPHIVRLYSGTQSSLINQDTNWPHILSSNDVLTALLAVSIEKAREATGALGHMSRSLAMAVNLRERLKPMPRHYLGNLVTTVWVSHHRPAVKDLETMVLPVPACNRHEIDRDDLLWITHVAFRIRLGLNAINEEHIRGLIHYLHSQDDWEQIGIHFTDPIFISSWRHLKVYELDFGPTIGHAEHFEMDVGTTDGVCVVMPANTRAVGKTKKAPWDIRIVLNPEVLQALIASAIFGWAMVKDAST,test_WT_idx008285,"3,4-dichlorobenzaldehyde" +test_WT_idx011707,test,NC(=O)c1ccncc1,MGIKLPTLEDLREISKQFNLDLEDEELKSFLQLLKLQLESYERLDSLPDYTPRVKYQRTLGRPPMKEENPYGALVWITSIKGKEEGKLKGKRICIKDNVMIAGIPMLNGSKMLEGFVPHMDATVVSRILDEAGEIVAKTTCEDLCFSGGSHTSYPWPVLNPRNPEYMAGGSSSGSAVAVASGYCDMAVGGDQGGSIRIPSSWVGIYGLKPTHGLVPYTGAFSIEPTLDHLGPMANTVKDVALLLEVIAGRDELDSRQPDSLPPPPVKPYSKLIDGDVKDMKVGIVKEGFNWSNSEKDVDELVLDSAKKLEDYGIKVEDTSIPLHRMGLDIWTPIAIEGATATMILGSGVGWGRKGLFETQIADFFGNSLKSRARDLPNTVKGVLMLGYLMIKMYNNRYYAKARNLSIVLKEAYDSALRKYDALIMPTTPMKAMRYKSEPGFDEYFIMALGMINNTAPFDVTGHPAMNIPVGYSNGLPVGLMIIGRHFEEDKVLKLANVFERIKK,test_WT_idx011707,nadph +test_WT_idx004725,test,CCCCCCCCC(C)=O,MKAARLHEYNKPLRIEDVDYPRLEGRFDVIVRIAGAGVCHTDLHLVQGMWHELLQPKLPYTLGHENVGYIEEVAEGVEGLEKGDPVILHPAVTDGTCLACRAGEDMHCENLEFPGLNIDGGFAEFMRTSHRSVIKLPKDISREKLVEMAPLADAGITAYRAVKKAARTLYPGAYVAIVGVGGLGHIAVQLLKVMTPATVIALDVKEEKLKLAERLGADHVVDARRDPVKQVMELTRGRGVNVAMDFVGSQATVDYTPYLLGRMGRLIIVGYGGELRFPTIRVISSEVSFEGSLVGNYVELHELVTLALQGKVRVEVDIHKLDEINDVLERLEKGEVLGRAVLIP,test_WT_idx004725,dehydroascorbate +test_WT_idx003131,test,CCCCCCCCCCCCCCCCOCC(O)COP(=O)([O-])OCC[N+](C)(C)C,MKGKLLKGVLSLGVGLGALYSGTSAQAEASTNQNDTLKVMTHNVYMLSTNLYPNWGQTERADLIGAADYIKNQDVVILNEVFDNSASDRLLGNLKKEYPNQTAVLGRSSGSEWDKTLGNYSSSTPEDGGVAIVSKWPIAEKIQYVFAKGCGPDNLSNKGFVYTKIKKNDRFVHVIGTHLQAEDSMCGKTSPASVRTNQLKEIQDFIKNKNIPNNEYVLIGGDMNVNKINAENNNDSEYASMFKTLNASVPSYTGHTATWDATTNSIAKYNFPDSPAEYLDYIIASKDHANPSYIENKVLQPKSPQWTVTSWFQKYTYNDYSDDYPVEATISMK,test_WT_idx003131,h2o2 +test_MD_idx008511,test,NC(CCS)C(=O)O,MHGSNKLPGFATRAIHHGYDPQDHGGALVPPVYQTATFTFPTVEYGAACFAGEQAGHFYSRISNPTLNLLEARMASLEGGEAGLALASGMGAITSTLWTLLRPGDEVLLGNTLYGCTFAFLHHGIGEFGVKLRHVDMADLQALEAAMTPATRVIYFESPANPNMHMADIAGVAKIARKHGATVVVDNTYCTPYLQRPLELGADLVVHSATKYLSGHGDITAGIVVGSQALVDRIRLQGLRDMTGAVLSPHDAALLMRGIKTLNLRMDRHCANAQVLAEFLARQPQVELIHYPGLASFPQYTLARQQMSQPGGMIAFELKGGIGAGRRFMNALQLFSRAVSLGDAESLAQHPASMTHSSYTPEERAHYGISEGLVRLSVGLEDIDDLLADVQQALKASA,test_MD_idx008511,indole +test_MD_idx009231,test,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSSLARGISRRRTEVATQVEAAPTGLRPNAVVGVRLAALADQVGAALAEGPAQRAVTEDRTVTGVTLRAQDVSPGDLFAALTGSTTHGARHVGDAIARGAVAVLTDPAGVAEIAGRAAVPVLVHPAPRGVLGGLAATVYGHPSERLTVIGITGTSGATTTTYLVEAGLRAAGRVAGLIGTIGIRVGGADLPSALTTPEAPTLQAMLAAMVERGVDTVVMEVSSHALALGRVDGTRFAVGAFTNLSRDHLDFHPSMADYFEAKASLFDPDSALRARTAVVCIDDDAGRAMAARAADAITVSAADRPAHWRATDVAPTDAGGQQFTAIDPAGVGHHIGIRLPGRYNVANCLVALAILDTVGVSPEQAVPGLREIRVPGRLEQIDRGQGFLALVDYAHKPEALRSVLTTLAHPDRRLAVVFGAGGDRDPGKRAPMGRIAAQLADLVVVTDDNPRDEDPTAIRREILAGAAEVGGDAQVVEIADRRDAIRHAVAWARPGDVVLIAGKGHETGQRGGGRVRPFDDRVELAAALEALERRA,test_MD_idx009231,atp +test_MD_idx001706,test,CCCCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MLRSCAARLRTLGALCLPPVGRRLPGSEPRPELRSFSSEVILKDCSVPNPSWNKDLRLLFDQFMKKCEDGSWKRLPSYKRTPTEWIQDFKTHFLDPKLMKEEQMSQAQLFTRSFDDGLGFEYVMFYNDIEKRMVCLFQGGPYLEGPPGFIHGGAIATMIDATVGMCAMMAGGIVMTANLNINYKRPIPLCSVVMINSQLDKVEGRKFFVSCNVQSVDEKTLYSEATSLFIKLNPAKSLT,test_MD_idx001706,2-oxobutyrate +test_MD_idx006179,test,N=c1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2[nH]1,MATPPKRSCPSFSASSEGTRIKKISIEGNIAAGKSTFVNILKQLCEDWEVVPEPVARWCNVQSTQDEFEELTMSQKNGGNVLQMMYEKPERWSFTFQTYACLSMIRAQLASLNGKLKDAEKPVLFFERSVYSARYIFASNLYESECMNETEWTIYQDWHDWMNNQFGQSLELDGIIYLQATPETCLHRIYLRGRNEEQGIPLEYLEKLHYKHESWLLHRTLKTNFDYLQEVPILTLDVNEDFKDKYESLVEKVKEFLSTL,test_MD_idx006179,alanine +test_MD_idx005315,test,O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO,MTARRFLNELADLYGVATSYTDYKGAHIEVSDDTLVKILRALGVNLDTSNLPNDDAIQRQIALFHDREFTRPLPPSVVAVEGDELVFPVHVHDGSPADVHIELEDGTQRDVSQVENWTAPREIDGIRWGEASFKIPGDLPLGWHKLHLKSNERSAECGLIITPARLSTADKYLDSPRSGVMAQIYSVRSTLSWGMGDFNDLGNLASVVAQDGADFLLINPMHAAEPLPPTEDSPYLPTTRRFINPIYIRVEDIPEFNQLEIDLRDDIAEMAAEFRERNLTSDIIERNDVYAAKLQVLRAIFEMPRSSEREANFVSFVQREGQGLIDFATWCADRETAQSESVHGTEPDRDELTMFYMWLQWLCDEQLAAAQKRAVDAGMSIGIMADLAVGVHPGGADAQNLSHVLAPDASVGAPPDGYNQQGQDWSQPPWHPVRLAEEGYIPWRNLLRTVLRHSGGIRVDWVLGLFRLFVMPRMQSPATGTYIRFDHNALVGILALEAELAGAVVIGEDLGTFEPWVQDALAQRGIMGTSILWFEHSPSQPGPRRQEEYRPLALTTVTTHDLPPTAGYLEGEHIALRERLGVLNTDPAAELAEDLQWQAEILDVAASANALPAREYVGLERDQRGELAELLEGLHTFVAKTPSALTCVCLVDMVGEKRAQNQPGTTRDMYPNWCIPLCDSEGNSVLIESLRENELYHRVAKASKRD,test_MD_idx005315,"1-chloro-2,4-dinitrobenzene" +test_MD_idx001716,test,CCCCCCCC/C=C\CCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MLRSCAARLRTLGALCLPPVGRRLPGSEPRPELRSFSSEVILKDCSVPNPSWNKDLRLLFDQFMKKCEDGSWKRLPSYKRTPTEWIQDFKTHFLDPKLMKEEQMSQAQLFTRSFDDGLGFEYVMFYNDIEKRMVCLFQGGPYLEGPPGFIHGGAIATMIDATVGMCAMMAGGIVMTANLNINYKRPIPLCSVVMINSQLDKVEGRKFFVSCNVQSVDEKTLYSEATSLFIKLNPAKSLT,test_MD_idx001716,nad+ +test_WT_idx009145,test,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MPIDLYYVPGSAPCRNVLLAAKAVGVDLNLKLTDLKSGQHLTPEFIKLNPQHNVPTLDDNGFVLNESRAIMTYLADQYGKDDSLYPKDPKKRAKVNQRLYFDMGTLYQSFGDAYYPHMFGGAPLDEDKKKKLGDALVFLDGFLEKSAFVAGEDLTLADLAIVASISTIEAVEYDLSPYKNINSWYSKVKAAAPGYKEANEEGAKGFGQMFKAMTGK,test_WT_idx009145,beta-d-glucose 1-phosphate +test_WT_idx004170,test,O=C(O)C(=O)CC1(C(=O)O)C=CC(O)C=C1,MALRCFPIWVCPQTTHHRSPLMGLAEFDADKRRRFCLWECSSSASQRAVTAIEGEIPFSRELKKSSDELGLTQETQSLSFHRDLSMLPKPLTANSLYSSDGDDSKVRISFQGIPGAYSETAALKAFPNCETVPCEQFEAAFQAVELWLVDKAVLPIENSVGGSIHRNYDLLLRHRLHIVQEVHLPVNHCLLGVPGVKKEDIKCVLSHPQALDQCVNSLNNLGIQRISAKDTATAAQTVSSSGKIDVGAIASVRAANIYGLDILAENIQDDVNNVTRFLILAREPMIPRTDRPYKTSIVFSLEEGPGVLFKALAVFALRSINLSKIESRPQRRRPLRVVDGSNNGSAKYFDYLFYIDFEASMADTRAQHALGHLQEFASFIRILGCYPMDLVR,test_WT_idx004170,l-arogenate +test_MD_idx001667,test,N[C@@H](CS)C(=O)O,STRRQAITLYRNLLRESEKLPSYNFRMYAARKIRDTFRANRSTRDFAEIDRQMAEGQQNLELIRRQVIIGHLYSADKLVIENKKTLKPSDD,test_MD_idx001667,pyruvate +test_MD_idx002291,test,O=C(CO)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MENRELTYITNSIAEAQRVMAAMLADERLLATVRKVADACIASIAQGGKVLLAGNGGSAAAAQHIAGEFVSRFAFDRPGLPAVALTTDTSILTAIGNDYGYEKLFSRQVQALGNEGDVLIGYSTSGKSPNILAAFREAKAKGMTCVGFTGNRGGEMRELCDLLLEVPSADTPKIQEGHLVLGHIVCGLVEHSIFGKQ,test_MD_idx002291,d-glucose +test_WT_idx000513,test,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,AHNIVLYTGAKMPILGLGTWKSPPGKVTEAVKVAIDLGYRHIDCAHVYQNENEVGLALQAKLQEKVVKREDLFIVSKLWCTYHDKDLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKDFFPLDEDGNVIPSEKDFVDTWTAMEELVDEGLVKAIGVSNFNHLQVEKILNKPGLKYKPAVNQIECHPYLTQEKLIQYCNSKGIVVTAYSPLGSPDRPWAKPEDPSILEDPRIKAIADKYNKTTAQVLIRFPIQRNLIVIPKSVTPERIAENFQVFDFELDKEDMNTLLSYNRDWRACALVSCASHRDYPFHEEF,test_WT_idx000513,(s)-(+)-2-butanol +test_WT_idx006522,test,CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,MLKSPACGSSTQVALVTLCHLRRSSNRSGALFQPYPNDINLKKQLRGKKSKNNGVLRLVSGGGIIKAALATAAEPTTTVITKVIVKKITGETTSSNLMEASQPPQKLLQLGFASILLDPRTGSEKPPITVQAKLISEDEVEEIYEASLEVRSDFGEIGAVIVEHHNEKEMFIKEVHLNGLTSGPLNISCNSWVQPKTLVPTQKRVFFTNKSYLPSQTPAGLKSMRETELMNLRGNGTGERQSYDRIYDYDVYNDLGDPDKSEDLKRSILGGPDNSPYPRRCRTGRPATKTDPNSEQRATESIYVPRDEAFSDIKSKAFNANQLSAALQTLIPRLQVHFDPNAGFPNFKAIDALFDVDGFNLSPPDSSISSFKDLLPWIFKLIYETGEFLFRFKPPVPMDRDKFFWLRDEEFARQTLAGPNPCSIQLVKEWPLSSQLDPKVYGPPESAFNTQMIDQEIGSMTVHEAIQKKKLYMLDYHDMLLPYVQKVRALKGTTLYGSRTLFFLNEDETLRPLAIELTRPPMNGKPQWKRVYGPSEKATSLWLWRFAKAHVLAHDAGYHQLVSHWLRTHCAVEPYVIATNRQLSAMHPIYRLLHPHFRYTMEINASARTNLINGGGTIESTFSPLKYSMELSSTAYDLQWQFDLQALPADLIHRGLAEEDPTASHGLKLHIKDYPFANDGLILWDALKQWVTEYVNHYYPDPYLVTTDTELQAWWTEIRTVGHADKQEKPWWPLLNTPQDLIDIVTNIAWVASAHHAAVNFGQYAYSGYFPNRPSITRTNMPTEDNNPALWKSFLEKPEELLLDSFPSQFQATQVMLVMNMLSSHSPDEEYIGKDMEPSWGDNPTIKAAFERFSTSIKNMELIIDHRNSDSNLKNRTGAGVTPYELLKPFSESGVTGKGVPYSISI,test_WT_idx006522,vinyl laurate +test_WT_idx002933,test,CCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1,MKIVPPKPFFFEAGERAVLLLHGFTGNSADVRMLGRFLESKGYTCHAPIYKGHGVPPEELVHTGPDDWWQDVMNGYEFLKNKGYEKIAVAGLSLGGVFSLKLGYTVPIEGIVTMCAPMYIKSEETMYEGVLEYAREYKKREGKSEEQIEQEMEKFKQTPMKTLKALQELIADVRDHLDLIYAPTFVVQARHDEMINPDSANIIYNEIESPVKQIKWYEQSGHVITLDQEKDQLHEDIYAFLESLDW,test_WT_idx002933,syringaldazine +test_WT_idx009224,test,C=C(OP(=O)(O)O)C(=O)O,MAGFKGVKLALKSEERRETVVEVEGVRIGGGSKAVIAGPCSVESWEQVREAALAVKEAGAHMLRGGAFKPRTSPYSFQGLGLEGLKLLRRAGDEAGLPVVTEVLDPRHVETVSRYADMLQIGARNMQNFPLLREVGRSGKPVLLKRGFGNTVEELLAAAEYILLEGNWQVVLVERGIRTFEPSTRFTLDVAAVAVLKEATHLPVIVDPSHPAGRRSLVPALAKAGLAAGADGLIVEVHPNPEEALSDAKQQLTPGEFARLMGELRWHRLL,test_WT_idx009224,l-aspartate +test_WT_idx009808,test,Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1,MATPPKRSCPSFSASSEGTRIKKISIEGNIAAGKSTFVNILKQLCEDWEVVPEPVARWCNVQSTQDEFEELTMSQKNGGNVLQMMYEKPERWSFTFQTYACLSRIRAQLASLNGKLKDAEKPVLFFERSVYSDRYIFASNLYESECMNETEWTIYQDWHDWMNNQFGQSLELDGIIYLQATPETCLHRIYLRGRNEEQGIPLEYLEKLHYKHESWLLHRTLKTNFDYLQEVPILTLDVNEDFKDKYESLVEKVKEFLSTL,test_WT_idx009808,"androst-4-ene-3,17-dione" +test_MD_idx007467,test,N=C(N)NCCC[C@H](N)C(=O)O,MSTEKTKLGVHSEAGKLRKVMVCSPGLAHQRLTPSNCDELLFDDVIWVNQAKRDHFDFVTKMRERGIDVLEMHNLLTETIQNPEALKWILDRKITADSVGLGLTSELRSWLESLEPRKLAEYLIGGVAADDLPASEGANILKMYREYLGHSSFLLPPLPNTQFTRDTTCWIYGGVTLNPMYWPARRQETLLTTAIYKFHPEFANAEFEIWYGDPDKDHGSSTLEGGDVMPIGNGVVLIGMGEKSSRQAIGQVAQSLFAKGAAERVIVAGLPKSRAAMHLDTVFSFCDRDLVTVFPEVVKEIVPFSLRPDPSSPYGMNIRREEKTFLEVVAESLGLKKLRVVETGGNSFAAEREQWDDGNNVVCLEPGVVVGYDRNTYTNTLLRKAGVEVITISASELGRGRGGGHCMTCPIVRDPIDY,test_MD_idx007467,cefotiam +test_MD_idx008173,test,CCC(O)CC(=O)C(=O)[O-],MKLEGKKVTVHDMTLRDGMHPKRHQMTLEQMKSIACGLDAAGIPLIEVTHGDGLGGSSVNYGFPAHSDEEYLGAVIPLMKQAKVSALLLPGIGTVEHLKMAKDLGVNTIRVATHCTEADVSEQHITQSRKLGLDTVGFLMMAHMASPEKLVSQALLMQGYGANCIYVTDSAGYMLPDDVKARLSAVRAALKPETELGFHGHHNLAMGVANSIAAIEAGATRIDAAAAGLGAGAGNTPMEVFIAVCARMGIETGVDVFKIQDVAEDLVVPIMDHVIRIDRDSLTLGYAGVYSSFLLFAKRASAKYGVPARDILVELGRRGMVGLQEDMIEDTAMTMARERGLTLTAA,test_MD_idx008173,1-(2-carboxyphenylamino)-1-deoxy-d-ribulose 5-phosphate +test_WT_idx001756,test,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MTVLIIGMGNIGKKLVELGNFEKIYAYDRISKDIPGVVRLDEFQVPSDVSTVVECASPEAVKEYSLQILKNPVNYIIISTSAFADEVFRERFFSELKNSPARVFFPSGAIGGLDVLSSIKDFVKNVRIETIKPPKSLGLDLKGKTVVFEGSVEEASKLFPRNINVASTIGLIVGFEKVKVTIVADPAMDHNIHIVRISSAIGNYEFKIENIPSPENPKTSMLTVYSILRTLRNLESKIIFG,test_WT_idx001756,nadh +test_MD_idx001258,test,CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O,MTGLYELVWRVLHALLCLHRTLTSWLRVRFGTWNWIWRRCCRAASAAVLAPLGFTLRKPPAVGRNRRHHRHPRGGSCLAAAHHRMRWRADGRSLEKLPVAMGLVITEVEQEPSFSDIASLVVWCMAVGISYISVYDHQGIFKRNNSRLMDEILKQQQELLGLDCSKYSPEFANSNDKDDQVLNCHLAVKVLSPEDGKADIVRAAQDFCQLVAQKQKRPTDLDVDTLASLLSSNGCPDPDLVLKFGPVDSTLGFLPWHIRLTEIVSLPSHLNISYEDFFSALRQYAACEQRLGK,test_MD_idx001258,(1s)-(+)-camphorquinone +test_WT_idx013090,test,N[C@@H](CCOP(=O)(O)O)C(=O)O,MTVPPTATHQPWPGVIAAYRDRLPVGDDWTPVTLLEGGTPLIAATNLSKQTGCTIHLKVEGLNPTGSFKDRGMTMAVTDALAHGQRAVLCASTGNTSASAAAYAARAGITCAVLIPQGKIAMGKLAQAVMHGAKIIQIDGNFDDCLELARKMAADFPTISLVNSVNPVRIEGQKTAAFEIVDVLGTAPDVHALPVGNAGNITAYWKGYTEYHQLGLIDKLPRMLGTQAAGAAPLVLGEPVSHPETIATAIRIGSPASWTSAVEAQQQSKGRFLAASDEEILAAYHLVARVEGVFVEPASAASIAGLLKAIDDGWVARGSTVVCTVTGNGLKDPDTALKDMPSVSPVPVDPVAVVEKLGLA,test_WT_idx013090,"dtdp-3-amino-3,4,6-trideoxy-alpha-d-glucose" 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+test_WT_idx002113,test,N=c1nc([O-])c2c([nH]1)NC[C@H](CNc1ccc(C(=O)N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC(=O)[O-])C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)cc1)N2,MQACCGGNSMASLQQPGRVQGSVFPPIMPPVTKFSQQLKFNISKPFRSSFLKRNLVSEMRASSVSLPNVEISSKEIPFEDYGLGEVDPEVRTIITKEKDRQFRSLELIASENFTSRAVMEAVGSCLTNKYSEGLPGKRYYGGNEYIDQLETLCQNRALAAFRLDSTKWGVNVQPLSGSPANFAVYTAILSPHDRIMGLDLPHGGHLSHGFMTAKRRVSGTSIYFESMPYRLDESTGIVDYDMLEKTATLFRPKLIIAGASAYSRDFDYPRMRKIADSVGAFLMMDMAHISGLVAASVVADPFEYCDIVTTTTHKSLRGPRGGMIFFRKDPINGVDLESAVNNAVFPGLQGGPHNHTIGGLAVCLKHAQSPEFKAYQKRVVSNCRALANRLVELGFKLVSGGSDNHLVLVDLRPMGMDGARVEKILDMASITLNKNSVPGDKSALVPGGIRIGSPAMTTRGLSEKDFVVVADFIKEGVEITMEAKKAAPGSKLQDFNKFVTSPEFPLKERVKSLKERVETFTSRFPIPGV,test_WT_idx002113,nad+ +test_WT_idx006243,test,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,MKFSSVFRAVPLLSSLLFPVVSAQTGAYYTDADTGIKFWQYTIPTAQTTGGFQFGLALPGEAGGTNDEYIGHLVGSRQDGAGWSGISHGGGMTSALLLLAWVDGETIKTSFRYASGYTTPEIYTGNATLSEISHSINETHFSLIYRCQWCWAWDHNGATGAQLPTGQVEVIGWVQANDSPSPVDDAAGTIVQHDNGMGQYGHVVASARNTAYSTWASSATGTVPTSTAAPNVTSTATATSAPVASCTATNVPTDTYDYIIVGAGAGGIPLADKLSEAGKSVLLIERALLPPGRWVEGDMPFTNWRPSWLDGTNLTRFDVPGLCNQIWVDSANIACNDIDQMAGCLLGGGTAVNAALWWKAPAVDWDYNFPTGWKSADMQPAVDRVFEVIPGTDHPSKDGKLYYQQGFNVLSNALAAGNWKQVTANESPDSKNKTFAHAPFMYANGERGGPMATYLVNAAARNNFKLVMNTSVRRVVRNGGHVTGVEVQSNGDGGLCGTVNVTASSGRVILSAGTFGSTKILFRSGIGPEEQLKVVNASTVDGDTMIADSQWINLPVGHNLDDHTNTDLQITHKNVSFYDFYGAWKAPIASDEESYMNDRTGILTTSAPNIGPVMWDQITGSDGITRQIQWTARVEGDTNTSMTISQYLGRGSTSRGVLSITSGLTMQVSTVPYLRTDEDKAAVIQGIKNLQAALSKDPNIVFTQPPANTTVEDFVNDMPVTTSKRRANHWMGTAKMGTDSGLVGGTSVVDTNTRVYGTDNLYVVDASIFPGMVATNPSALIVAVAEKAAEKILASEPAEAVQKYYQCGGRNWTGSRHCAEGLTCASYEGNADYMQCI,test_WT_idx006243,amp 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--git a/models/CatRange/benchmarks/retrained_comparators/runs/realkcat_kcat_esmc_fold5/catpred_input_train.csv b/models/CatRange/benchmarks/retrained_comparators/runs/realkcat_kcat_esmc_fold5/catpred_input_train.csv new file mode 100644 index 00000000..765c519b --- /dev/null +++ b/models/CatRange/benchmarks/retrained_comparators/runs/realkcat_kcat_esmc_fold5/catpred_input_train.csv @@ -0,0 +1,3657 @@ +pair_id,split,SMILES,sequence,pdbpath,substrate_name 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+train_WT_idx000554,train,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O,MVKICCIGAGYVGGPTMAVIALKCPDVEVAVVDISVPRINAWNSDTLPIYEPGLDDVVKQCRGKNLFFSTDVEKHVREADIVFVSVNTPTKTRGLGAGKAADLTYWESAARMIADVSVSDKIVVEKSTVPVKTAEAIEKILTHNSKGIKFQILSNPEFLAEGTAIKDLFNPDRVLIGGRETPEGFKAVQTLKNVYAHWVPEGQIITTNLWSAELSKLAANAFLAQRISSVNAMSALCEATGADVTQVSYAVGTDSRIGPKFLNSSVGFGGSCFQKDILNLVYICECNGLPEVAEYWKQVIKINDYQKSRFVNRVVSSMFNSVSNKKIAVLGFAFKKDTGDTRETPAIDVCKGLLEDKARLSIYDPQVTEDQIQRDLSMNKFDWDHPLHLQPMSPTTVKQVTVTWDAYEATKDAHGICIMTEWDEFKNLDFQKIFDNMQKPAFVFDGRNIMNLQKLREIGFIVYSIGKPLDDWLKDMPAVA,train_WT_idx000554,"1,6-hexanediol" +train_WT_idx000555,train,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O,MVKICCIGAGYVGGPTMAVIALKCPDIEVAVVDISVPRINAWNSDQLPIYEPGLDDIVKQCRGKNLFFSTDVEKHVREADIVFVSVNTPTKTTGLGAGKAADLTYWESAARMIADVSVSDKIVVEKSTVPVKTAEAIEKILMHNSKGIKFQILSNPEFLAEGTAIADLFNPDRVLIGGRETPEGFKAVQTLKEVYANWVPEGQIITTNLWSAELSKLAANAFLAQRISSVNAMSALCESTGADVTQVSYAVGTDSRIGSKFLNASVGFGGSCFQKDILNLVYICQCNGLPEVAEYWKQVIKINDYQKNRFVNRIVSSMFNTVSNKKVAILGFAFKKDTGDTRETPAIDVCKGLLGDKAQISIYDPQVTEEQIQRDLSMKKFDWDHPLHLQPMSPTTVKQVSVTWDAYEATKDAHAVCVLTEWDEFKSLDYQKIFDNMQKPAFIFDGRNIMNVNKLREIGFIVYSIGKPLDPWLKDMPAFV,train_WT_idx000555,"octane-1,8-diol" +train_WT_idx000558,train,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSFNTLIDWNSCSPEQQRALLTRPAISASDSITRTVSDILDNVKTRGDDALREYSAKFDKTEVTALRVTPEEIAAAGARLSDELKQAMTAAVKNIETFHSAQTLPPVDVETQPGVRCQQVTRPVSSVGLYIPGGSAPLFSTVLMLATPARIAGCQKVVLCSPPPIADEILYAAQLCGVQEIFNVGGAQAIAALAFGSESVPKVDKIFGPGNAFVTEAKRQVSQRLDGAAIDMPAGPSEVLVIADSGATPDFVASDLLSQAEHGPDSQVILLTPDADIARKVAEAVERQLAELPRADTARQALSASRLIVTKDLAQCVAISNQYGPEHLIIQTRNARDLVDAITSAGSVFLGDWSPESAGDYASGTNHVLPTYGYTATCSSLGLADFQKRMTVQELSKAGFSALASTIETLAAAERLTAHKNAVTLRVNALKEQA,train_WT_idx000558,s-(hydroxymethyl)glutathione +train_WT_idx000561,train,C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12,MSSRQPFVRLNDGHCIPALGFGTYKPIEVPKSKSLEAANLAIGVGYRHIDTAYAYQIEEEIGQAIQSNIKAGIVKREDMFITTKLWCTCFQPELVRPSLEKSLKKLQLEHVDLFIMHYPVPMKAGDNDFPLDEQGKLLLDTVDFCATWEALEKCKDAGLVKSIGVSNFNHRQLERILNKPGLKYKPVCNQVECHVYNNQSKLLDYCKSKDIVLVAFGALGTQRYKEWVDQDSPVLLNDPVLCGVAKKNKRSPALIALRYLVQRGVVPLAQSFYESEMKENLQVFEFQLSPEDMKILDGLNKNFRYLPAQFFADHPEYPFSEEY,train_WT_idx000561,12-hydroxydodecanoic acid +train_WT_idx000563,train,C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12,MDSKHQCVKLNDGHFMPVLGFGTYAPPEVPRSKALEVTKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSTFHRPELVRPALENSLKKAQLDYVDLYLIHSPMSLKPGEELSPTDENGKVIFDIVDLCTTWEAMEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNRSKLLDFCKSKDIVLVAYSALGSQRDKRWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTAEDMKAIDGLDRNLHYFNSDSFASHPNYPYSDEY,train_WT_idx000563,1-butanol +train_WT_idx000564,train,C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,MDSKHQCVKLNDGHFMPVLGFGTYAPPEVPRSKALEVTKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSTFHRPELVRPALENSLKKAQLDYVDLYLIHSPMSLKPGEELSPTDENGKVIFDIVDLCTTWEAMEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNRSKLLDFCKSKDIVLVAYSALGSQRDKRWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTAEDMKAIDGLDRNLHYFNSDSFASHPNYPYSDEY,train_WT_idx000564,acetone +train_WT_idx000565,train,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,METYAVFGNPIAHSKSPFIHQQFAQQLNIEHPYGRVLAPINDFINTLNAFFSAGGKGANVTVPFKEEAFARADELTERAALAGAVNTLMRLEDGRLLGDNTDGVGLLSDLERLSFIRPGLRILLIGAGGASRGVLLPLLSLDCAVTITNRTVSRAEELAKLFAHTGSIQALSMDELEGHEFDLIINATSSGISGDIPAIPSSLIHPGIYCYDMFYQKGKTPFLAWCEQRGSKRNADGLGMLVAQAAHAFLLWHGVLPDVEPVIKQLQEELSA,train_WT_idx000565,nadh +train_WT_idx000566,train,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MAASSTNARLTNPPRLLSKPRLSPTSVANLRFPAADFSTRFFADSSSPRLRSVPFPVVFSDQRRRRSMEPSNVYVASNSTEMEIGSHDIVKNPSLICAPVMADSIDKMVIETSKAHELGADLVEIRLDWLKDFNPLEDLKTIIKKSPLPTLFTYRPKWEGGQYEGDENERRDVLRLAMELGADYIDVELQVASEFIKSIDGKKPGKFKVIVSSHNYQNTPSVEDLDGLVARIQQTGADIVKIATTAVDIADVARMFHITSKAQVPTIGLVMGERGLMSRILCSKFGGYLTFGTLDSSKVSAPGQPTIKDLLDLYNFRRIGPDTKVYGIIGKPVSHSKSPIVHNQAFKSVDFNGVYVHLLVDNLVSFLQAYSSSDFAGFSCTIPHKEAALQCCDEVDPLAKSIGAVNTILRRKSDGKLLGYNTDCIGSISAIEDGLRSSGDPSSVPSSSSPLASKTVVVIGAGGAGKALAYGAKEKGAKVVIANRTYERALELAEAIGGKALSLTDLDNYHPEDGMVLANTTSMGMQPNVEETPISKDALKHYALVFDAVYTPRITRLLREAEESGAITVSGSEMFVRQAYEQFEIFTGLPAPKELYWQIMSKY,train_WT_idx000566,nadh +train_WT_idx000567,train,O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1,MAASSTNARLTNPPRLLSKPRLSPTSVANLRFPAADFSTRFFADSSSPRLRSVPFPVVFSDQRRRRSMEPSNVYVASNSTEMEIGSHDIVKNPSLICAPVMADSIDKMVIETSKAHELGADLVEIRLDWLKDFNPLEDLKTIIKKSPLPTLFTYRPKWEGGQYEGDENERRDVLRLAMELGADYIDVELQVASEFIKSIDGKKPGKFKVIVSSHNYQNTPSVEDLDGLVARIQQTGADIVKIATTAVDIADVARMFHITSKAQVPTIGLVMGERGLMSRILCSKFGGYLTFGTLDSSKVSAPGQPTIKDLLDLYNFRRIGPDTKVYGIIGKPVSHSKSPIVHNQAFKSVDFNGVYVHLLVDNLVSFLQAYSSSDFAGFSCTIPHKEAALQCCDEVDPLAKSIGAVNTILRRKSDGKLLGYNTDCIGSISAIEDGLRSSGDPSSVPSSSSPLASKTVVVIGAGGAGKALAYGAKEKGAKVVIANRTYERALELAEAIGGKALSLTDLDNYHPEDGMVLANTTSMGMQPNVEETPISKDALKHYALVFDAVYTPRITRLLREAEESGAITVSGSEMFVRQAYEQFEIFTGLPAPKELYWQIMSKY,train_WT_idx000567,nad+ +train_WT_idx000568,train,O=C(CO)COP(=O)(O)O,MYTSFHRIDLPRTIVVGGGVLDKAGGYVSGVAQRGSYVLVVSGPTVSSKYFERLRASLEAEGLTVGLKIIRDATVETAEEVAREALESRIEVVAGLGGGKSIDVAKYASKRAGSVFVSIPTVASHDGITSPFSSLKGFDKPISRPAKAPEAIIIDVDVIAEAPRRYNIAGFGDLIGKYTAVLDWRLAHKLRLEYYGEYAASLALLSAKHVSQYAEEIALGTREGYRVLLEALVSSGVSMCIAGSTRPASGSEHLFAHALHIVARNKPLHGEAVGVGTIMMAYLHGKNWRRIRGLLKTVGAPTNAKELGVEDDEVVEALTIAARIRPERYTILGEKGLTREAAEALARKTGVI,train_WT_idx000568,nadph +train_WT_idx000570,train,O=C(CO)COP(=O)(O)O,MNRIAADVQRAFENAGEKTLPIKVEEIVLGKQAADSLLDYVKRKNNQHIVLVCDANTHRIAGIDLENRLNQEGFQAECLIIPENEAGDVTADERSLIHVLIHTKQPTDVMIAVGSGTIHDIVRFAAFQRDLPFISYPTAPSVDGFTSAGAPIILYGTKTTIQTKAPSALFADLDLLKAAPQSMVAAGFGDMLGKITSLADWEISRHLAGEPYSPAGAKIVQEALAACIEHTEDIAMKTETGIRVLMESLLVSGLVMLALDHSRPASGGEHHISHWIEMELMEKKRPQILHGAKVGCAAVLLTDTYRKLAQDDGLNEFSPSRREAIQSAYQTLPRGEVLADWLRSAGGPAYFDEIGVGQDSVKNAFRHAHTLRDRCTGLRIINENKTLINHGLYE,train_WT_idx000570,nadph +train_WT_idx000571,train,O=P(O)(O)OC[C@@H](O)CO,MNRIAADVQRAFENAGEKTLPIKVEEIVLGKQAADSLLDYVKRKNNQHIVLVCDANTHRIAGIDLENRLNQEGFQAECLIIPENEAGDVTADERSLIHVLIHTKQPTDVMIAVGSGTIHDIVRFAAFQRDLPFISYPTAPSVDGFTSAGAPIILYGTKTTIQTKAPSALFADLDLLKAAPQSMVAAGFGDMLGKITSLADWEISRHLAGEPYSPAGAKIVQEALAACIEHTEDIAMKTETGIRVLMESLLVSGLVMLALDHSRPASGGEHHISHWIEMELMEKKRPQILHGAKVGCAAVLLTDTYRKLAQDDGLNEFSPSRREAIQSAYQTLPRGEVLADWLRSAGGPAYFDEIGVGQDSVKNAFRHAHTLRDRCTGLRIINENKTLINHGLYE,train_WT_idx000571,nadph +train_WT_idx000572,train,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MYTSFHRIDLPRTIVVGGGVLDKAGGYVSGVAQRGSYVLVVSGPTVSSKYFERLRASLEAEGLTVGLKIIRDATVETAEEVAREALESRIEVVAGLGGGKSIDVAKYASKRAGSVFVSIPTVASHDGITSPFSSLKGFDKPISRPAKAPEAIIIDVDVIAEAPRRYNIAGFGDLIGKYTAVLDWRLAHKLRLEYYGEYAASLALLSAKHVSQYAEEIALGTREGYRVLLEALVSSGVSMCIAGSTRPASGSEHLFAHALHIVARNKPLHGEAVGVGTIMMAYLHGKNWRRIRGLLKTVGAPTNAKELGVEDDEVVEALTIAARIRPERYTILGEKGLTREAAEALARKTGVI,train_WT_idx000572,xylitol +train_WT_idx000573,train,O=P(O)(O)OC[C@@H](O)CO,MYTSFHRIDLPRTIVVGGGVLDKAGGYVSGVAQRGSYVLVVSGPTVSSKYFERLRASLEAEGLTVGLKIIRDATVETAEEVAREALESRIEVVAGLGGGKSIDVAKYASKRAGSVFVSIPTVASHDGITSPFSSLKGFDKPISRPAKAPEAIIIDVDVIAEAPRRYNIAGFGDLIGKYTAVLDWRLAHKLRLEYYGEYAASLALLSAKHVSQYAEEIALGTREGYRVLLEALVSSGVSMCIAGSTRPASGSEHLFAHALHIVARNKPLHGEAVGVGTIMMAYLHGKNWRRIRGLLKTVGAPTNAKELGVEDDEVVEALTIAARIRPERYTILGEKGLTREAAEALARKTGVI,train_WT_idx000573,xylitol +train_WT_idx000574,train,CC(=O)[C@@H](O)[C@H](O)COP(=O)(O)O,MKQLTILGSTGSIGCSTLDVVRHNPEHFRVVALVAGKNVTRMVEQCLEFSPRYAVMDDEASAKLLKTMLQQQGSRTEVLSGQQAACDMAALEDVDQVMAAIVGAAGLLPTLAAIRAGKTILLANKESLVTCGRLFMDAVKQSKAQLLPVDSEHNAIFQSLPQPIQHNLGYADLEQNGVVSILLTGSGGPFRETPLRDLATMTPDQACRHPNWSMGRKISVDSATMMNKGLEYIEARWLFNASASQMEVLIHPQSVIHSMVRYQDGSVLAQLGEPDMRTPIAHTMAWPNRVNSGVKPLDFCKLSALTFAAPDYDRYPCLKLAMEAFEQGQAATTALNAANEITVAAFLAQQIRFTDIAALNLSVLEKMDMREPQCVDDVLSVDANAREVARKEVMRLAS,train_WT_idx000574,xylitol +train_WT_idx000575,train,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MKQLTILGSTGSIGCSTLDVVRHNPEHFRVVALVAGKNVTRMVEQCLEFSPRYAVMDDEASAKLLKTMLQQQGSRTEVLSGQQAACDMAALEDVDQVMAAIVGAAGLLPTLAAIRAGKTILLANKESLVTCGRLFMDAVKQSKAQLLPVDSEHNAIFQSLPQPIQHNLGYADLEQNGVVSILLTGSGGPFRETPLRDLATMTPDQACRHPNWSMGRKISVDSATMMNKGLEYIEARWLFNASASQMEVLIHPQSVIHSMVRYQDGSVLAQLGEPDMRTPIAHTMAWPNRVNSGVKPLDFCKLSALTFAAPDYDRYPCLKLAMEAFEQGQAATTALNAANEITVAAFLAQQIRFTDIAALNLSVLEKMDMREPQCVDDVLSVDANAREVARKEVMRLAS,train_WT_idx000575,xylitol +train_WT_idx000578,train,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,VLVGSGMIGGVMATLIVQKNLGDVVMFDIVKNMPLGKALDTSHTNVMAYSNCQVTGSNTYEDLKGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNYCPNAFIIVVTNPADVMVQLLHQHSGVSKNKIVGLGGVLDTSRLKYYISQKLNVCPRDVNAHIVGAHGNKMVVLKRYITVGGIPLQEFINNKKITDAELDAIFDRTVNTALEIVNYHASPYVAPAAAIIEMAESYLKDLKKVLICSTLLEGQYGHTGVFGGTPLVLGCNGVEQVFELQLNAEEKKMFDDAI,train_WT_idx000578,nadp+ +train_WT_idx000579,train,CC(=O)C(=O)[O-],VLVGSGMIGGVMATLIVQKNLGDVVMFDIVKNMPYGKALDTSHMNVMAYSNCKVTGSNSYEDLKGADVVIVTAGFTKVPGKSDKEWNRDDLLPLNNKIMIEIGGHVKNYCPNAFIIVVTNPVDVMVQLLHKHSGVPKNKIVGLGGVLDTSRLKYYISQKLNVCPRDVNALIVAAHGNKMVPLKRYITVGGIPLQEFINNKKITDAELDAIFDRTVNTALEIVNLHASPYVAPAAAIIEMAESYIKDLKKVLICSTLLEGQYGHSDIFGGTPLVLGANGVEQVIELQLNSEEKKKFDEAI,train_WT_idx000579,nadp+ +train_WT_idx000580,train,CC(=O)Oc1c(-c2c(C)cc3c(C(C)C)c(O)c(O)c(C#N)c3c2OC(C)=O)c(C)cc2c(C(C)C)c(O)c(O)c(C#N)c12,VLVGSGMIGGVMATLIVQKNLGDVVMFDVVKNMPQGKALDTSHSNVMAYSNCKVTGSNSYDDLKGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNLCPNAFIIVVTNPVDVMVQLLFEHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNALIVGAHGNKMVLLKRYITVGGIPLQEFINNKKITDEEVEGIFDRTVNTALEIVNLLASPYVAPAAAIIEMAESYLKDIKKVLVCSTLLEGQYGHSNIFGGTPLVIGGTGVEQVIELQLNAEEKTKFDEAV,train_WT_idx000580,dimethylglyoxal +train_WT_idx000582,train,C[C@H](O)C(=O)[O-],MAPKAKIVLVGSGMIGGVMATLIVQKNLGDVVLFDIVKNMPHGKALDTSHTNVMAYSNCKVSGSNTYDDLAGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKKNCPNAFIIVVTNPVDVMVQLLHQHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNAHIVGAHGNKMVLLKRYITVGGIPLQEFINNKLISDAELEAIFDRTVNTALEIVNLHASPYVAPAAAIIEMAESYLKDLKKVLICSTLLEGQYGHSDIFGGTPVVLGANGVEQVIELQLNSEEKAKFDEAIAETKRMKALA,train_WT_idx000582,"1,4-dibromo-2,3-butanedione" +train_WT_idx000583,train,C[C@H](O)C(=O)[O-],LLVYDNLLLNDKNEMNKDSSYDKKTNALDNYKNDSTIDMEKK,train_WT_idx000583,"2,3-pentanedione" +train_WT_idx000584,train,C[C@H](O)C(=O)[O-],VLVGSGMIGGVMATLIVQKNLGDVVMFDIVKNMPLGKALDTSHTNVMAYSNCQVTGSNTYEDLKGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNYCPNAFIIVVTNPADVMVQLLHQHSGVSKNKIVGLGGVLDTSRLKYYISQKLNVCPRDVNAHIVGAHGNKMVVLKRYITVGGIPLQEFINNKKITDAELDAIFDRTVNTALEIVNYHASPYVAPAAAIIEMAESYLKDLKKVLICSTLLEGQYGHTGVFGGTPLVLGCNGVEQVFELQLNAEEKKMFDDAI,train_WT_idx000584,"2,3-pentanedione" +train_WT_idx000585,train,C[C@H](O)C(=O)[O-],VLVGSGMIGGVMATLIVQKNLGDVVMFDVVKNMPQGKALDTSHSNVMAYSNCKVTGSNSYDDLKGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNLCPNAFIIVVTNPVDVMVQLLFEHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNALIVGAHGNKMVLLKRYITVGGIPLQEFINNKKITDEEVEGIFDRTVNTALEIVNLLASPYVAPAAAIIEMAESYLKDIKKVLVCSTLLEGQYGHSNIFGGTPLVIGGTGVEQVIELQLNAEEKTKFDEAV,train_WT_idx000585,"2,3-pentanedione" +train_WT_idx000586,train,C[C@H](O)C(=O)[O-],MTPKPKIVLVGSGMIGGVMATLIVQKNLGDVVMFDVVKNMPQGKALDTSHSNVMAYSNCKVTGSNSYDDLKGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNLCPNAFIIVVTNPVDVMVQLLFEHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNALIVGAHGNKMVLLKRYITVGGIPLQEFINNKKITDEEVEGIFDRTVNTALEIVNLLASPYVAPAAAIIEMAESYLKDIKKVLVCSTLLEGQYGHSNIFGGTPLVIGGTGVEQVIELQLNAEEKTKFDEAVAETKRMKALI,train_WT_idx000586,"2,3-hexanedione" +train_WT_idx000587,train,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MAPKAKIVLVGSGMIGGVMATLIVQKNLGDVVLFDIVKNMPHGKALDTSHTNVMAYSNCKVSGSNTYDDLAGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKKNCPNAFIIVVTNPVDVMVQLLHQHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNAHIVGAHGNKMVLLKRYITVGGIPLQEFINNKLISDAELEAIFDRTVNTALEIVNLHASPYVAPAAAIIEMAESYLKDLKKVLICSTLLEGQYGHSDIFGGTPVVLGANGVEQVIELQLNSEEKAKFDEAIAETKRMKALA,train_WT_idx000587,"2,3-hexanedione" +train_WT_idx000588,train,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,VLVGSGMIGGVMATLIVQKNLGDVVMFDIVKNMPYGKALDTSHMNVMAYSNCKVTGSNSYEDLKGADVVIVTAGFTKVPGKSDKEWNRDDLLPLNNKIMIEIGGHVKNYCPNAFIIVVTNPVDVMVQLLHKHSGVPKNKIVGLGGVLDTSRLKYYISQKLNVCPRDVNALIVAAHGNKMVPLKRYITVGGIPLQEFINNKKITDAELDAIFDRTVNTALEIVNLHASPYVAPAAAIIEMAESYIKDLKKVLICSTLLEGQYGHSDIFGGTPLVLGANGVEQVIELQLNSEEKKKFDEAI,train_WT_idx000588,"2,3-hexanedione" +train_WT_idx000590,train,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MTPKPKIVLVGSGMIGGVMATLIVQKNLGDVVMFDVVKNMPQGKALDTSHSNVMAYSNCKVTGSNSYDDLKGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNLCPNAFIIVVTNPVDVMVQLLFEHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNALIVGAHGNKMVLLKRYITVGGIPLQEFINNKKITDEEVEGIFDRTVNTALEIVNLLASPYVAPAAAIIEMAESYLKDIKKVLVCSTLLEGQYGHSNIFGGTPLVIGGTGVEQVIELQLNAEEKTKFDEAVAETKRMKALI,train_WT_idx000590,"3,4-hexanedione" +train_WT_idx000591,train,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,LLVYDNLLLNDKNEMNKDSSYDKKTNALDNYKNDSTIDMEKK,train_WT_idx000591,"3,4-hexanedione" +train_WT_idx000593,train,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,VLVGSGMIGGVMATLIVQKNLGDVVMFDIVKNMPYGKALDTSHMNVMAYSNCKVTGSNSYEDLKGADVVIVTAGFTKVPGKSDKEWNRDDLLPLNNKIMIEIGGHVKNYCPNAFIIVVTNPVDVMVQLLHKHSGVPKNKIVGLGGVLDTSRLKYYISQKLNVCPRDVNALIVAAHGNKMVPLKRYITVGGIPLQEFINNKKITDAELDAIFDRTVNTALEIVNLHASPYVAPAAAIIEMAESYIKDLKKVLICSTLLEGQYGHSDIFGGTPLVLGANGVEQVIELQLNSEEKKKFDEAI,train_WT_idx000593,"2,3-heptanedione" +train_WT_idx000594,train,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,VLVGSGMIGGVMATLIVQKNLGDVVMFDVVKNMPQGKALDTSHSNVMAYSNCKVTGSNSYDDLKGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNLCPNAFIIVVTNPVDVMVQLLFEHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNALIVGAHGNKMVLLKRYITVGGIPLQEFINNKKITDEEVEGIFDRTVNTALEIVNLLASPYVAPAAAIIEMAESYLKDIKKVLVCSTLLEGQYGHSNIFGGTPLVIGGTGVEQVIELQLNAEEKTKFDEAV,train_WT_idx000594,isatin +train_WT_idx000595,train,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MTPKPKIVLVGSGMIGGVMATLIVQKNLGDVVMFDVVKNMPQGKALDTSHSNVMAYSNCKVTGSNSYDDLKGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNLCPNAFIIVVTNPVDVMVQLLFEHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNALIVGAHGNKMVLLKRYITVGGIPLQEFINNKKITDEEVEGIFDRTVNTALEIVNLLASPYVAPAAAIIEMAESYLKDIKKVLVCSTLLEGQYGHSNIFGGTPLVIGGTGVEQVIELQLNAEEKTKFDEAVAETKRMKALI,train_WT_idx000595,"1-phenyl-1,2-propanedione" +train_WT_idx000596,train,CC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MAPKAKIVLVGSGMIGGVMATLIVQKNLGDVVLFDIVKNMPHGKALDTSHTNVMAYSNCKVSGSNTYDDLAGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKKNCPNAFIIVVTNPVDVMVQLLHQHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNAHIVGAHGNKMVLLKRYITVGGIPLQEFINNKLISDAELEAIFDRTVNTALEIVNLHASPYVAPAAAIIEMAESYLKDLKKVLICSTLLEGQYGHSDIFGGTPVVLGANGVEQVIELQLNSEEKAKFDEAIAETKRMKALA,train_WT_idx000596,"1-phenyl-1,2-propanedione" +train_WT_idx000598,train,CC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,VLVGSGMIGGVMATLIVQKNLGDVVMFDIVKNMPLGKALDTSHTNVMAYSNCQVTGSNTYEDLKGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNYCPNAFIIVVTNPADVMVQLLHQHSGVSKNKIVGLGGVLDTSRLKYYISQKLNVCPRDVNAHIVGAHGNKMVVLKRYITVGGIPLQEFINNKKITDAELDAIFDRTVNTALEIVNYHASPYVAPAAAIIEMAESYLKDLKKVLICSTLLEGQYGHTGVFGGTPLVLGCNGVEQVFELQLNAEEKKMFDDAI,train_WT_idx000598,propioin +train_WT_idx000599,train,CC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,VLVGSGMIGGVMATLIVQKNLGDVVMFDVVKNMPQGKALDTSHSNVMAYSNCKVTGSNSYDDLKGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNLCPNAFIIVVTNPVDVMVQLLFEHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNALIVGAHGNKMVLLKRYITVGGIPLQEFINNKKITDEEVEGIFDRTVNTALEIVNLLASPYVAPAAAIIEMAESYLKDIKKVLVCSTLLEGQYGHSNIFGGTPLVIGGTGVEQVIELQLNAEEKTKFDEAV,train_WT_idx000599,acetoin +train_WT_idx000600,train,CC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MTPKPKIVLVGSGMIGGVMATLIVQKNLGDVVMFDVVKNMPQGKALDTSHSNVMAYSNCKVTGSNSYDDLKGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNLCPNAFIIVVTNPVDVMVQLLFEHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNALIVGAHGNKMVLLKRYITVGGIPLQEFINNKKITDEEVEGIFDRTVNTALEIVNLLASPYVAPAAAIIEMAESYLKDIKKVLVCSTLLEGQYGHSNIFGGTPLVIGGTGVEQVIELQLNAEEKTKFDEAVAETKRMKALI,train_WT_idx000600,acetoin +train_WT_idx000602,train,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MKNNGGARVVVIGAGFVGASYVFALMNQGIADEIVLIDANESKAIGDAMDFNHGKVFAPKPVDIWHGDYDDCRDADLVVICAGANQKPGETRLDLVDKNIAIFRSIVESVMASGFQGLFLVATNPVDILTYATWKFSGLPHERVIGSGTILDTARFRFLLGEYFSVAPQNVHAYIIGEHGDTELPVWSQAYIGVMPIRKLVESKGEEAQKDLERIFVNVRDAAYQIIEKKGATYYGIAMGLARVTRAILHNENAILTVSAYLDGLYGERDVYIGVPAVINRNGIREVIEIELNDDEKNRFHHSAATLKSVLARAFTR,train_WT_idx000602,acetoin +train_WT_idx000604,train,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MATLKEKLMTPVAAASAVPSSKITVVGVGQVGMACAVSILGKGLCDELALVDVLEDKLKGEMMDLQHGSLFLQTHKIVADKDYAVTANSKIVVVTAGVRQQEGESRLNLVQRNVGVFKGIIPQIVKYSPNCTILVVSNPVDILTYVTWKLSGLPKHRVIGSGCNLDTARFRYLMAERLGIHPTSCHGWILGEHGDSSVAVWSGVNVAGVSLQELNPAMGTDKDSENWKEVHKQVVESAYEVIRLKGYTNWAIGLSVAELCETMLKNLCRVHSVSTLVKGTYGIENDVFLSLPCVLSASGLTSVINQKLKDDEVAQLKKSADTLWSIQKDLKDM,train_WT_idx000604,acetoin +train_WT_idx000605,train,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MATLKDKLIGHLATSQEPRSYNKITVVGVGAVGMACAISILMKDLADEVALVDVMEDKLKGEMMDLQHGSLFLHTAKIVSGKDYSVSAGSKLVVITAGARQQEGESRLNLVQRNVNIFKFIIPDIVKHSPDCIILVVSNPVDVLTYVAWKLSGLPMHRIIGSGCNLDSARFRYLMGERLGVHSSSCHGWVIGEHGDSSVPVWSGMNVAGVSLKELHPELGTDKDKENWKKLHKDVVDSAYEVIKLKGYTSWAIGLSVADLAETIMKNLCRVHPVSTMVKDFYGIKNDVFLSLPCVLDNHGISNIVKMKLKPDEEQQLQKSATTLWDIQKDLKF,train_WT_idx000605,acetoin +train_WT_idx000606,train,CC(=O)C(=O)[O-],MSLKDHLIHNVHKEEHAHAHNKISVVGVGAVGMACAISILMKDLADELTLVDVVEDKLKGEMLDLQHGSLFLKTPKIISGKDYSVTAHSKLVIVTAGARQQEGESRLNLVQRNVNIFKFIIPNVVKYSPDCKLLIVSNPVDILTYVAWKISGFPKHRVIGSGCNLDSARFRHLMGERLGIHPLSCHGWIVGEHGDSSVPVWSGVNVAGVSLKALHPDMGTDADKEHWKEVHKQVVDSAYEVIKLKGYTSWAIGLSVADLAETIMKNLRRVHPISTAVKGMHGIKDDVFLSVPCVLGSSGITDVVKMILKPDEEEKIKKSADTLWGIQKELQF,train_WT_idx000606,acetoin +train_WT_idx000607,train,CC(=O)C(=O)[O-],MATLKEKLIAPVAEEETRIPNNKITVVGVGQVGMACAISILGKSLTDELALVDVLEDKLKGEMMDLQHGSLFLQTPKIVADKDYSVTANSKIVVVTAGVRQQEGESRLNLVQRNVNVFKFIIPQIVKYSPDCIIIVVSNPVDILTYVTWKLSGLPKHRVIGSGCNLDSARFRYLMAEKLGIHPSSCHGWILGEHGDSSVAVWSGVNVAGVSLQELNPEMGTDNDSENWKEVHKMVVESAYEVIKLKGYTNWAIGLSVADLIESMLKNLSRIHPVSTMVKGMYGIENEVFLSLPCILNARGLTSVINQKLKDEEVAQLKKSADTLWGIQKDLKDL,train_WT_idx000607,acetoin +train_WT_idx000608,train,O=C(O)CCC(=O)C(=O)O,MKNNGGARVVVIGAGFVGASYVFALMNQGIADEIVLIDANESKAIGDAMDFNHGKVFAPKPVDIWHGDYDDCRDADLVVICAGANQKPGETRLDLVDKNIAIFRSIVESVMASGFQGLFLVATNPVDILTYATWKFSGLPHERVIGSGTILDTARFRFLLGEYFSVAPQNVHAYIIGEHGDTELPVWSQAYIGVMPIRKLVESKGEEAQKDLERIFVNVRDAAYQIIEKKGATYYGIAMGLARVTRAILHNENAILTVSAYLDGLYGERDVYIGVPAVINRNGIREVIEIELNDDEKNRFHHSAATLKSVLARAFTR,train_WT_idx000608,acetoin +train_WT_idx000609,train,O=C(O)CCCC(=O)C(=O)O,MKNNGGARVVVIGAGFVGASYVFALMNQGIADEIVLIDANESKAIGDAMDFNHGKVFAPKPVDIWHGDYDDCRDADLVVICAGANQKPGETRLDLVDKNIAIFRSIVESVMASGFQGLFLVATNPVDILTYATWKFSGLPHERVIGSGTILDTARFRFLLGEYFSVAPQNVHAYIIGEHGDTELPVWSQAYIGVMPIRKLVESKGEEAQKDLERIFVNVRDAAYQIIEKKGATYYGIAMGLARVTRAILHNENAILTVSAYLDGLYGERDVYIGVPAVINRNGIREVIEIELNDDEKNRFHHSAATLKSVLARAFTR,train_WT_idx000609,methylglyoxal +train_WT_idx000611,train,[Co+2],MTAAAGNKDHQKVILVGDGAVGSSYAFALVTQNIAQEVGIIDINVPKTEGDALDLSHALAFTSPKKIYAATYDDCHDADLVVLTAGAPQKPGETRLDLVHKNLKINKEIVTTIVDSGFNGIFLVAANPVDILTYSTWKFSGFPKERVIGSGTSLDSARFRQAIAELVDVDARNVHAYILGEHGDTEFPVWSHANVAGLQIYEWVKNNPDVDEEAMVNLFFNVRDAAYTIIEKKGATFYGIAVALARITKAILNDENSVLPLSVYLEGEYGQNDIYIGAPAIINRQGVKQVIEIPLTDAEQEKMEASASALKEVIETAFAKFEAEEAK,train_WT_idx000611,nadph +train_WT_idx000613,train,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MTAAAGNKDHQKVILVGDGAVGSSYAFALVTQNIAQEVGIIDINVPKTEGDALDLSHALAFTSPKKIYAATYDDCHDADLVVLTAGAPQKPGETRLDLVHKNLKINKEIVTTIVDSGFNGIFLVAANPVDILTYSTWKFSGFPKERVIGSGTSLDSARFRQAIAELVDVDARNVHAYILGEHGDTEFPVWSHANVAGLQIYEWVKNNPDVDEEAMVNLFFNVRDAAYTIIEKKGATFYGIAVALARITKAILNDENSVLPLSVYLEGEYGQNDIYIGAPAIINRQGVKQVIEIPLTDAEQEKMEASASALKEVIETAFAKFEAEEAK,train_WT_idx000613,nadh +train_WT_idx000614,train,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MKVFNKKVAIIGTGFVGTSIAYSMINQGIANELILVDIDKAKSEGEAIDLLDGVSWGQENVNVWAGDYQDCQDADIVVITAGANQKPGQSRLDLVSINAEIMKTIVNNIMKSGFDGILVIASNPVDVLTYVAWQASGLPVSRVIGTGTTLDTTRFRKELSQRLAIDPRNVHGYIIGEHGDSEVAVWSHTMIGTKPILEIVDTTERLTSDDLPIISDKVKNTAYEIIDRKQATYYGIGMSTARIVKAILNNEQAILPVSAYLDGQYGQQDVFTGIPAVVGNQGVTDIIELNLNAAEKELFQKSVTQLKQVMASLQPNA,train_WT_idx000614,nadh 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+train_WT_idx001083,train,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MTSSFSRRQFLLGGLVLAGTGAVAACTSDPGPAASAPGPSLRPTPTPTALGEPTVRRTLTARPLSLDIGGIEAKTWGYVSDTGDAAIEATAGDVLQVDITNELPESTSIHWHGIALHNAADGVPGMTQDPIEPGESFSYVFEVPHGGTYFYHSHTGLQLDRGLHAPLIIRDPQDAEDQDVEWTIVLDDWVDGIQGTPDDELDKLTGMGSGDHNGRMGMGGHGQMMHGTPDRVLGGDVGDVMYPHYLINGRIPRAHRTFEARPGDKARLRFINSGGDTIFKVALGGHRMTVTHTDGFPVQPWETESIYLSMGERVDVEVILGDGIFPLTALAVGKDDRAFAVIRTAGGQAPRPDVDFPELSSTGLLLSSLKPADRALLPEGTPDREVSIDLGGQMMPYEWSILTDGQSSSATVQEGQRLRMVMRNRTMMPHPMHIHGHTWALPGSGGLRKDTVLLRHGETMIADLIADNPGEWAFHCHNAYHMETGMVSSLRYE,train_WT_idx001083,5-hydroxyconiferaldehyde +train_WT_idx001084,train,[Cu+2],MNRRDFLVTTSAATLFPRIALASAPVELVAQPVNAQILPEGEPATPMLGFNGGTPGPVLRARQGEVFDIRFQNQIGEGSAVHWHGLRIDNAMDGVPGMTQDVVEAGGEFEYSFRAPDAGTFWYHSHNRSWEQVAKGLYGPLIVEEPTPPDVDHDLIIMIDDWRITENGVLADGFENMRDQAHQGRLGNFARALVEPVTPVRRGDRVRLRLINVATDRIFPVELEGVEGKVVALDGMPIVDPQEFSGLILAPAQRADIIADVITDAPIGFVFPTRDGPYLLGEIPVKGANTTRQPSEIPALPPNEVTSPDMGSAVSLTLTMEGGAMSRRMMQGMMGGDIWAFNGQSGLTDTPLHSFERGQTARIRLVNDTRFPHGIHLHGHHFFEVGADGNLGALRDTTLVDAGETRDIVCVFDNPGNWLLHCHMLGHQAAGMKTWVEVA,train_WT_idx001084,4-hydroxycinnamyl aldehyde +train_WT_idx001085,train,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MNTDRRTLLKLTAGLLLSPLARGQASFPEPPVLKSREGLLEVRLKAAPTPVTVAGREARLWTYGGSFPGPTLRVRPGDTVRLELENLLPESTNLHWHGLPISPKVDDPFLEIPPRETWSYVFTVPQDLAGTFWYHPHLHGRVAPQLFAGLAGAIVVESPVDGIPELREAEEHLLVLKDLELASGRPAAHTPMDWINGKEGNLLLVNGASRPTLRASKATLRLRLLNASNARYYRLQLEGHPLYLIASDGGFLEEPYEVPELLLAPGERAEVLVRFQKEGAFRLLALPYDRGVHMMGGMEHMGHGGMAMGTSQRPQTLLTLVAPPRPKPLPLPKALAKLPALSPNQARVTRRITFTEDMMAGRFFINGKTFDHRRVDFRGRVGDLEVWELENQGDMDHPFHLHTHPFQVLSVNGKAFPYRALKDVVNLKAKEVVRLLVPLKDLPGKTVFHCHIVEHEDRGMMGVLEVG,train_WT_idx001085,caffeic aldehyde +train_WT_idx001086,train,COc1ccccc1O,MNTDRRTLLKLTAGLLLSPLARGQASFPEPPVLKSREGLLEVRLKAAPTPVTVAGREARLWTYGGSFPGPTLRVRPGDTVRLELENLLPESTNLHWHGLPISPKVDDPFLEIPPRETWSYVFTVPQDLAGTFWYHPHLHGRVAPQLFAGLAGAIVVESPVDGIPELREAEEHLLVLKDLELASGRPAAHTPMDWINGKEGNLLLVNGASRPTLRASKATLRLRLLNASNARYYRLQLEGHPLYLIASDGGFLEEPYEVPELLLAPGERAEVLVRFQKEGAFRLLALPYDRGVHMMGGMEHMGHGGMAMGTSQRPQTLLTLVAPPRPKPLPLPKALAKLPALSPNQARVTRRITFTEDMMAGRFFINGKTFDHRRVDFRGRVGDLEVWELENQGDMDHPFHLHTHPFQVLSVNGKAFPYRALKDVVNLKAKEVVRLLVPLKDLPGKTVFHCHIVEHEDRGMMGVLEVG,train_WT_idx001086,coniferaldehyde +train_WT_idx001088,train,COc1cccc(OC)c1O,MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGEFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTEAPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDPHK,train_WT_idx001088,nadph +train_WT_idx001090,train,Nc1cccc2cccc(N)c12,MSGARLSRRRFMKMGAIGAGGLLLACCGTCCGVARLADRFFDVGLTGTRLQSRIPLPREFENPLPIPPVLRPVRRDSDTDYYRVVQMPASVEILPGSRTEIWGYNGMFPGPTIRATSGRKVVVTHQNRLPIPTVVHLHGGKTPPEHDGYPTDLVLPSGQSHIHQLEGHSLRVIGHGEYSYEYPNQQPAATLWYHDHRMDFTGPQVYRGLAGFYLLTDDQERSLPLPSEDRDIPLMICDRSFDEDGSLMYPSVDPSLMGQPGVVNEYMDGVLGDVILVNGVPWPYMNVSRVRYRFRVLNASNARRYRLVLDPPPPEGYSFTQIGSDVGLLESPVRLHKLEIAPAERYDLIVDFSAYQSGDVITLRNELGNGKTALVMQFRVSGKADEYSQIPSRLSEIERLAASDALVRRRFVFARGVARNSSHTSVAPVAMWTINGQPFDPMRIDADVELGATEIWRITTNVHHPVHLHLAHFQVLSRNGGPPGPYDAGWKDTVDMGQGDTVEILARFDGYKGKYVFHCHNLEHEDMAMMGNIRVS,train_WT_idx001090,caffeic aldehyde 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+train_WT_idx001092,train,COc1ccccc1O,MAKFQSLLTFITLSLVASVYASIGPVADLTISNGAVSPDGFSRQAILVNDVFPSPLITGNKGDRFQLNVIDNMTNHTMLKSTSIHWHGFFQHGTNWADGPAFVNQCPISTGHAFLYDFQVPDQAGTFWYHSHLSTQYCDGLRGPIVVYDPQDPHKSLYDVDDDSTVITLADWYHLAAKVGPAVPTADATLINGLGRSISTLNADLAVITVTKGKRYRFRLVSLSCDPNHTFSIDGHSLTVIEADSVNLKPQTVDSIQIFAAQRYSFVLNADQDVDNYWIRALPNSGTRNFDGGVNSAILRYDGAAPVEPTTTQTPSTQPLVESALTTLEGTAAPGNPTPGGVDLALNMAFGFAGGRFTINGASFTPPTVPVLLQILSGAQSAQDLLPSGSVYSLPANADIEISLPATSAAPGFPHPFHLHGHTFAVVRSAGSSTYNYANPVYRDVVSTGSPGDNVTIRFRTDNPGPWFLHCHIDFHLEAGFAVVMAEDIPDVAATNPVPQAWSDLCPTYDALSPDDQ,train_WT_idx001092,nadph 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+train_WT_idx001094,train,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MKLTRRNTIKLLGAGLGSALVGAHWPGLAQGTLAFPEPKLLPLRRLESGLVEASLAARESNLSIGGKPVTLLTYGGMPGPTLRLREGETVRLQFTNHLTQVTNLHLHGLHVSPEVDDPLAQIQPGQSRMYEFTVPKGSAGTYWYHPHIHGRVAEQLYAGLLGLIVVEGPVDAIPELREAEEHVLVLKDFAFSGSRIAPFTPMDWMNGKEGDLLTVNAVIRPTLRAQRGTLRLRILNASNARYYRLALENHPLYLIATDGGFVEKPVELRELLLAPGERAEVLIRLTQAGSFRLQALPYDRGAMMMHGGGMGMMNHQGMGGMSHGGEQSTLAMQGMMMGMGPSRLETLLTIVAPPNPKPLPLPTSLATVERLDLTKVAATRRFELGERMMQAEFFINGRMFDPGRVDVRARRGTLEVWELINKTDMDHPFHLHTYPFQVLSINGRPQPYRAWKDTVNLKKNDVVRIAIPFRDFIGTTVYHCHIVEHEDRGMMGVLQVEAE,train_WT_idx001094,nadph +train_WT_idx001095,train,COc1cccc(OC)c1O,MKLTRRNTIKLLGAGLGSALVGAHWPGLAQGTLAFPEPKLLPLRRLESGLVEASLAARESNLSIGGKPVTLLTYGGMPGPTLRLREGETVRLQFTNHLTQVTNLHLHGLHVSPEVDDPLAQIQPGQSRMYEFTVPKGSAGTYWYHPHIHGRVAEQLYAGLLGLIVVEGPVDAIPELREAEEHVLVLKDFAFSGSRIAPFTPMDWMNGKEGDLLTVNAVIRPTLRAQRGTLRLRILNASNARYYRLALENHPLYLIATDGGFVEKPVELRELLLAPGERAEVLIRLTQAGSFRLQALPYDRGAMMMHGGGMGMMNHQGMGGMSHGGEQSTLAMQGMMMGMGPSRLETLLTIVAPPNPKPLPLPTSLATVERLDLTKVAATRRFELGERMMQAEFFINGRMFDPGRVDVRARRGTLEVWELINKTDMDHPFHLHTYPFQVLSINGRPQPYRAWKDTVNLKKNDVVRIAIPFRDFIGTTVYHCHIVEHEDRGMMGVLQVEAE,train_WT_idx001095,nadph +train_WT_idx001096,train,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MQRRDFLKLTAAVGMASALPLWSRAVFAASRPALPIPSLLAADARNRIALRIQAGKTRFGALNATTWGYNGSLLGPALQLTQGKTVTVDITNQLAEETTLHRHGLEVPGEVDGGPQGVIAPGATRTVSFTPTQRAATCWFHPHQHGSTGRQVAMGLAGLVLIEDEESGRLLLPKQWGIDDVPVIVQDKKFTAAGEIDYQLDVMSAAVGWFGDTLLTNGALYPEHAAPRGWLRLRLLNGCNARSLNFATSDKRPLYVVASDGGLLAEPVKVDELPVLMGERFEVLVDTSDGKPFDLVTLPVSQMGMAVAPFDKPQPVLRVQPLVIPASGKLLDTLAALPALPSLTGLTQRQLQLSMDPMLDRMGLQALMEKYGDQAMAGMDHGMMGHGDMSDMGNMHHGDMSMNHGSGMEHGMSSGKGFDFHNANRINGKAFDMNEPMFAAARGQYERWVISGKGDMMLHPFHIHGTQFRILSENGKPPAAHRRGWKDTVRVEGDVSEVLVKFDHPAPKEFAYMAHCHLLEHEDTGMMLGFTV,train_WT_idx001096,nadph 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+train_WT_idx001227,train,Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1,MFSAGHKIKGTVVLMPKNELEVNPDGSAVDNLNAFLGRSVSLQLISATKADAHGKGKVGKDTFLEGINTSLPTLGAGESAFNIHFEWDGSMGIPGAFYIKNYMQVEFFLKSLTLEAISNQGTIRFVCNSWVYNTKLYKSVRIFFANHTYVPSETPAPLVSYREEELKSLRGNGTGERKEYDRIYDYDVYNDLGNPDKSEKLARPVLGGSSTFPYPRRGRTGRGPTVTDPNTEKQGEVFYVPRDENLGHLKSKDALEIGTKSLSQIVQPAFESAFDLKSTPIEFHSFQDVHDLYEGGIKLPRDVISTIIPLPVIKELYRTDGQHILKFPQPHVVQVSQSAWMTDEEFAREMIAGVNPCVIRGLEEFPPKSNLDPAIYGDQSSKITADSLDLDGYTMDEALGSRRLFMLDYHDIFMPYVRQINQLNSAKTYATRTILFLREDGTLKPVAIELSLPHSAGDLSAAVSQVVLPAKEGVESTIWLLAKAYVIVNDSCYHQLMSHWLNTHAAMEPFVIATHRHLSVLHPIYKLLTPHYRNNMNINALARQSLINANGIIETTFLPSKYSVEMSSAVYKNWVFTDQALPADLIKRGVAIKDPSTPHGVRLLIEDYPYAADGLEIWAAIKTWVQEYVPLYYARDDDVKNDSELQHWWKEAVEKGHGDLKDKPWWPKLQTLEDLVEVCLIIIWIASALHAAVNFGQYPYGGLIMNRPTASRRLLPEKGTPEYEEMINNHEKAYLRTITSKLPTLISLSVIEILSTHASDEVYLGQRDNPHWTSDSKALQAFQKFGNKLKEIEEKLVRRNNDPSLQGNRLGPVQLPYTLLYPSSEEGLTFRGIPNSISI,train_WT_idx001227,epitestosterone 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+train_WT_idx001230,train,O=[N+]([O-])c1ccc(O)c(O)c1,MSNEIPKPVAPAPDILRCAYAELVVTDLAKSRNFYVDVLGLHVSYEDENQIYLRSFEEFIHHNLVLTKGPVAALKAMAFRVRTPEDVDKAEAYYQELGCRTERRKDGFVKGIGDALRVEDPLGFPYEFFFETTHVERLHMRYDLYSAGELVRLDHFNQVTPDVPRGRKYLEDLGFRVTEDIQDDEGTTYAAWMHRKGTVHDTALTGGNGPRLHHVAFSTHEKHNIIQICDKMGALRISDRIERGPGRHGVSNAFYLYILDPDNHRIEIYTQDYYTGDPDNPTITWNVHDNQRRDWWGNPVVPSWYTEASKVLDLDGNVQEIIERTDDSELEVTIGADGFSFTRAGDEDGSYHGQASKGFKLGNQL,train_WT_idx001230,"5beta-pregnane-3,20-dione" +train_WT_idx001231,train,O=C(O)Cc1ccc(O)c(O)c1,MSNEIPKPVAPAPDILRCAYAELVVTDLAKSRNFYVDVLGLHVSYEDENQIYLRSFEEFIHHNLVLTKGPVAALKAMAFRVRTPEDVDKAEAYYQELGCRTERRKDGFVKGIGDALRVEDPLGFPYEFFFETTHVERLHMRYDLYSAGELVRLDHFNQVTPDVPRGRKYLEDLGFRVTEDIQDDEGTTYAAWMHRKGTVHDTALTGGNGPRLHHVAFSTHEKHNIIQICDKMGALRISDRIERGPGRHGVSNAFYLYILDPDNHRIEIYTQDYYTGDPDNPTITWNVHDNQRRDWWGNPVVPSWYTEASKVLDLDGNVQEIIERTDDSELEVTIGADGFSFTRAGDEDGSYHGQASKGFKLGNQL,train_WT_idx001231,"5beta-pregnane-3,20-dione" +train_WT_idx001232,train,O=C(O)CCc1cccc([O-])c1O,MHAYLHCLSHSPLVGYVDPAQEVLDEVNGVIASARERIAAFSPELVVLFAPDHYNGFFYDVMPPFCLGVGATAIGDFGSAAGELPVPVELAEACAHAVMKSGIDLAVSYCMQVDHGFAQPLEFLLGGLDKVPVLPVFINGVATPLPGFQRTRMLGEAIGRFTSTLNKRVLFLGSGGLSHQPPVPELAKADAHMRDRLLGSGKDLPASERELRQQRVISAAEKFVEDQRTLHPLNPIWDNQFMTLLEQGRIQELDAVSNEELSAIAGKSTHEIKTWVAAFAAISAFGNWRSEGRYYRPIPEWIAGFGSLSARTEN,train_WT_idx001232,nadp+ +train_WT_idx001233,train,[Fe+2],MAEAVLRVARRQLSQRGGSGAPILLRQMFEPVSCTFTYLLGDRESREAVLIDPVLETAPRDAQLIKELGLRLLYAVNTHCHADHITGSGLLRSLLPGCQSVISRLSGAQADLHIEDGDSIRFGRFALETRASPGHTPGCVTFVLNDHSMAFTGDALLIRGCGRTDFQQGCAKTLYHSVHEKIFTLPGDCLIYPAHDYHGFTVSTVEEERTLNPRLTLSCEEFVKIMGNLNLPKPQQIDFAVPANMRCGVQTPTA,train_WT_idx001233,nadp+ +train_WT_idx001234,train,Oc1ccccc1O,MKKGVLRPGHIQLRVLNLESALAHYRDLLGLIEVDRDDFGRVYLKAWTEVDKFSLVLREADEPGMDFMGFKVVDEDALRQLERDLMAYGCAVEQLPAGELNSCGRRVRFQAPSGHHFELYADKEYTGKWGVNEVNPEAWPRDLKGMAAVRFDHALMYGDELPATYDLFTKVLGFYLAEQVLDENGTRVAQFLSLSTKAHDVAFIHHPEKGRLHHVSFHLETWEDVLRAADLISMTDTSIDIGPTRHGLTHGKTIYFFDPSGNRNEVFCGGDYNYPDHKPVTWTTDQLGKAIFYHDRILNERFMTVLT,train_WT_idx001234,nadp+ +train_WT_idx001235,train,O=[N+]([O-])c1ccc(O)c(O)c1,MKKGVLRPGHIQLRVLNLESALAHYRDLLGLIEVDRDDFGRVYLKAWTEVDKFSLVLREADEPGMDFMGFKVVDEDALRQLERDLMAYGCAVEQLPAGELNSCGRRVRFQAPSGHHFELYADKEYTGKWGVNEVNPEAWPRDLKGMAAVRFDHALMYGDELPATYDLFTKVLGFYLAEQVLDENGTRVAQFLSLSTKAHDVAFIHHPEKGRLHHVSFHLETWEDVLRAADLISMTDTSIDIGPTRHGLTHGKTIYFFDPSGNRNEVFCGGDYNYPDHKPVTWTTDQLGKAIFYHDRILNERFMTVLT,train_WT_idx001235,nadp+ +train_WT_idx001237,train,N[C@@H](CS)C(=O)O,MLTCNGSKSFQKFIKGVTNLMENGLFEEEIVCGIEKLLEELLEKKTWLPLDKQKANLTQYARHLLYEDPLKRFEVLALVWKDGQSTPLHDHDGTWGVEGVFSGRIMVKNFIQTKQLGNSLVYLTHTGNLYLGEGETDKVIPPADCHILEISKNESVITIHVYGKRLEKFKVYIPTEEKNVYMCETKYISYNS,train_WT_idx001237,"5alpha-pregnan-3alpha,20alpha-diol" +train_WT_idx001238,train,N[C@@H](CS)C(=O)O,MELYECIQDIFGGLKNPSVKDLATSLKQIPNAAKLSQPYIKEPDQYAYGRNAIYRNNELEIIVINIPPNKETTVHDHGQSIGCAMVLEGKLLNSIYRSTGEHAELSNSYFVHEGECLISTKGLIHKMSNPTSERMVSLHVYSPPLEDMTVFEEQKEVLENS,train_WT_idx001238,"5alpha-pregnan-3alpha,20alpha-diol" +train_WT_idx001239,train,N[C@@H](CS)C(=O)O,MNSDSDLQIAGDILEVPHLLQAPREHPATVAEFAGLLRSVAADRSEWGHLVRYDATTRWYHRLRTGPGYEVWLLSWVPGQGSGRHDHGPSSGVWTVLEGTLTEHTERGTRALDAGTQRVFAPGYVHEVVNDALGPAVSLHVYYPGLTEMPMHSPQCSAAAVTTG,train_WT_idx001239,"5alpha-pregnan-3alpha,20alpha-diol" +train_WT_idx001240,train,N[C@@H](CS)C(=O)O,MGFEMKPEKEVLELISSKNQCKSNPNSVKKKNKNKNKKMMMTWRRKKIDSPADGITAVRRLFNTCKEVFSNGGPGVIPSEDKIQQLREILDDMKPEDVGLTPTMPYFRPNSGVEARSSPPITYLHLHQCDQFSIGIFCLPPSGVIPLHNHPGMTVFSKLLFGTMHIKSYDWVVDAPMRDSKTRLAKLKVDSTFTAPCNASILYPEDGGNMHRFTAITACAVLDVLGPPYCNPEGRHCTYFLEFPLDKLSSEDDDVLSSEEEKEGYAWLQERDDNPEDHTNVVGALYRGPKVED,train_WT_idx001240,3alpha-hydroxy-5alpha-pregnan-20-one +train_WT_idx001241,train,N[C@@H](CS)C(=O)O,MGTDTVMSGRVRKDLSKTNPNGNIPENRSNSRKKIQRRSKKTLICPVQKLFDTCKKVFADGKSGTVPSQENIEMLRAVLDEIKPEDVGVNPKMSYFRSTVTGRSPLVTYLHIYACHRFSICIFCLPPSGVIPLHNHPEMTVFSKLLFGTMHIKSYDWVPDSPQPSSDTRLAKVKVDSDFTAPCDTSILYPADGGNMHCFTAKTACAVLDVIGPPYSDPAGRHCTYYFDYPFSSFSVDGVVVAEEEKEGYAWLKEREEKPEDLTVTALMYSGPTIKE,train_WT_idx001241,benzene dihydrodiol +train_WT_idx001242,train,[Fe+2],MLSRLFKAGEKVLSNLVSKKDIYMASRNQEKSPKVQELYDLCKETFTGKAPSPASMAIQKLCSVLDSVSPADVGLEEVSQDDDRGYGVSGVSRFNRVGRWAQPITFLDIHECDTFTMCIFCFPTSSVIPLHDHPEMAVFSKILYGSLHVKAYDWVEPPCIITQDKGVPGSLPARLAKLVSDKVITPQSEIPALYPKTGGNLHCFTALTPCAVLDILSPPYKESVGRSCSYYMDYPFSTFALENGMKKVDEGKEDEYAWLVQIDTPDDLHMRPGSYTGPTIRV,train_WT_idx001242,17alpha-hydroxy-5alpha-androstan-3-one +train_WT_idx001243,train,O=C1O[C@H]([C@@H](O)CO)C([O-])=C1O,MPYFAQRLYNTCKASFSSDGPITEDALEKVRNVLEKIKPSDVGIEQDAQLARSRSGPLNERNGSNQSPPAIKYLHLHECDSFSIGIFCMPPSSMIPLHNHPGMTVLSKLVYGSMHVKSYDWLEPQLTEPEDPSQARPAKLVKDTEMTAQSPVTTLYPKSGGNIHCFKAITHCAILDILAPPYSSEHDRHCTYFRKSRREDLPGELEVDGEVVTDVTWLEEFQPPDDFVIRRIPYRGPVIRT,train_WT_idx001243,"11beta,21-dihydroxy-5beta-pregnane-3,20-dione" +train_WT_idx001244,train,[Fe+2],MPYFIQRLFNTCKSSLSPNGPVSEEALDKVRNVLEKIKPSDVGLEQEAQLVRNWPGPGNERNGNHHSLPAIKYLQLHECDSFSIGIFCMPPGSIIPLHNHPGMTVLSKLVYGSMHVKSYDWAEPDQSELDDPLQARPAKLVKDIDMTSPSPATTLYPTTGGNIHCFKAITHCAIFDILSPPYSSTHGRHCNYFRKSPMLDLPGEIEVMNGEVISNVTWLEEYQPPDNFVIWRVPYRGPVIRK,train_WT_idx001244,"17alpha,21-dihydroxy-5beta-pregnane-3,11,20-trione" +train_WT_idx001245,train,N[C@@H](CS)C(=O)O,MPYFAQRLYNTCKASFSSDGPITEDALEKVRNVLEKIKPSDVGIEQDAQLARSRSGPLNERNGSNQSPPAIKYLHLHECDSFSIGIFCMPPSSMIPLHNHPGMTVLSKLVYGSMHVKSYDWLEPQLTEPEDPSQARPAKLVKDTEMTAQSPVTTLYPKSGGNIHCFKAITHCAILDILAPPYSSEHDRHCTYFRKSRREDLPGELEVDGEVVTDVTWLEEFQPPDDFVIRRIPYRGPVIRT,train_WT_idx001245,"androst-4-ene-3,17-dione" +train_WT_idx001246,train,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,MKTLCTHSLPKEKMPYLLRSGEGERYLFGRQVATVMANGRSTGDLFEIVLLSGGKGDAFPLHVHKDTHEGILVLDGKLELTLDGERYLLISGDYANIPAGTPHSYRMQSHRTRLVSYTMKGNVAHLYSVIGNPYDHAEHPPYASEEVSNERFAEAAAVADIVFLDEAKPACSAKLAELTELPDGAVPYVLESGEGDRLLTGDQLHRIVAAQKNTDGQFIVVSSEGPKGDRIVDHYHEYHTETFYCLEGQMTMWTDGQEIQLNPGDFLHVPANTVHSYRLDSHYTKMVGVLVPGLFEPFFRTLGDPYEGHIFPCEPQALRFDRILQNIEALDLKVMKP,train_WT_idx001246,"5beta-androstane-3,17-dione" +train_WT_idx001247,train,O=O,MTQTTHHTPDTARQADPFPVKGMDAVVFAVGNAKQAAHYYSTAFGMQLVAYSGPENGSRETASYVLTNGSARFVLTSVIKPATPWGHFLADHVAEHGDGVVDLAIEVPDARAAHAYAIEHGARSVAEPYELKDEHGTVVLAAIATYGKTRHTLVDRTGYDGPYLPGYVAAAPIVEPPAHRTFQAIDHCVGNVELGRMNEWVGFYNKVMGFTNMKEFVGDDIATEYSALMSKVVADGTLKVKFPINEPALAKKKSQIDEYLEFYGGAGVQHIALNTGDIVETVRTMRAAGVQFLDTPDSYYDTLGEWVGDTRVPVDTLRELKILADRDEDGYLLQIFTKPVQDRPTVFFEIIERHGSMGFGKGNFKALFEAIEREQEKRGNL,train_WT_idx001247,"5beta-androstane-3,17-dione" +train_WT_idx001248,train,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-],MGRYRIRVATGAWLFSGSYNRVQLWLVGTRGEAELELQLRPARGEEEEFDHDVAEDLGLLQFVRLRKHHWLVDDAWFCDRITVQGPGACAEVAFPCYRWVQGEDILSLPEGTARLPGDNALDMFQKHREKELKDRQQIYCWATWKEGLPLTIAADRKDDLPPNMRFHEEKRLDFEWTLKAGALEMALKRVYTLLSSWNCLEDFDQIFWGQKSALAEKVRQCWQDDELFSYQFLNGANPMLLRRSTSLPSRLVLPSGMEELQAQLEKELQNGSLFEADFILLDGIPANVIRGEKQYLAAPLVMLKMEPNGKLQPMVIQIQPPNPSSPTPTLFLPSDPPLAWLLAKSWVRNSDFQLHEIQYHLLNTHLVAEVIAVATMRCLPGLHPIFKFLIPHIRYTMEINTRARTQLISDGGIFDKAVSTGGGGHVQLLRRAAAQLTYCSLCPPDDLADRGLLGLPGALYAHDALRLWEIIARYVEGIVHLFYQRDDIVKGDPELQAWCREITEVGLCQAQDRGFPVSFQSQSQLCHFLTMCVFTCTAQHAAINQGQLDWYAWVPNAPCTMRMPPPTTKEDVTMATVMGSLPDVRQACLQMAISWHLSRRQPDMVPLGHHKEKYFSGPKPKAVLNQFRTDLEKLEKEITARNEQLDWPYEYLKPSCIENSVTI,train_WT_idx001248,"5alpha-androstane-3,17-dione" +train_WT_idx001249,train,CCCCC[C@@H](/C=C/C=C\CCCCCCCC(=O)O)OO,MGRYRIRVATGAWLFSGSYNRVQLWLVGTRGEAELELQLRPARGEEEEFDHDVAEDLGLLQFVRLRKHHWLVDDAWFCDRITVQGPGACAEVAFPCYRWVQGEDILSLPEGTARLPGDNALDMFQKHREKELKDRQQIYCWATWKEGLPLTIAADRKDDLPPNMRFHEEKRLDFEWTLKAGALEMALKRVYTLLSSWNCLEDFDQIFWGQKSALAEKVRQCWQDDELFSYQFLNGANPMLLRRSTSLPSRLVLPSGMEELQAQLEKELQNGSLFEADFILLDGIPANVIRGEKQYLAAPLVMLKMEPNGKLQPMVIQIQPPNPSSPTPTLFLPSDPPLAWLLAKSWVRNSDFQLHEIQYHLLNTHLVAEVIAVATMRCLPGLHPIFKFLIPHIRYTMEINTRARTQLISDGGIFDKAVSTGGGGHVQLLRRAAAQLTYCSLCPPDDLADRGLLGLPGALYAHDALRLWEIIARYVEGIVHLFYQRDDIVKGDPELQAWCREITEVGLCQAQDRGFPVSFQSQSQLCHFLTMCVFTCTAQHAAINQGQLDWYAWVPNAPCTMRMPPPTTKEDVTMATVMGSLPDVRQACLQMAISWHLSRRQPDMVPLGHHKEKYFSGPKPKAVLNQFRTDLEKLEKEITARNEQLDWPYEYLKPSCIENSVTI,train_WT_idx001249,3beta-hydroxyandrost-5-en-17-one +train_WT_idx001250,train,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-],MGLYRIRVSTGASLYAGSNNQVQLWLVGQHGEAALGKRLWPARGKETELKVEVPEYLGPLLFVKLRKRHLLKDDAWFCNWISVQGPGAGDEVRFPCYRWVEGNGVLSLPEGTGRTVGEDPQGLFQKHREEELEERRKLYRWGNWKDGLILNMAGAKLYDLPVDERFLEDKRVDFEVSLAKGLADLAIKDSLNVLTCWKDLDDFNRIFWCGQSKLAERVRDSWKEDALFGYQFLNGANPVVLRRSAHLPARLVFPPGMEELQAQLEKELEGGTLFEADFSLLDGIKANVILCSQQHLAAPLVMLKLQPDGKLLPMVIQLQLPRTGSPPPPLFLPTDPPMAWLLAKCWVRSSDFQLHELQSHLLRGHLMAEVIVVATMRCLPSIHPIFKLIIPHLRYTLEINVRARTGLVSDMGIFDQIMSTGGGGHVQLLKQAGAFLTYSSFCPPDDLADRGLLGVKSSFYAQDALRLWEIIYRYVEGIVSLHYKTDVAVKDDPELQTWCREITEIGLQGAQDRGFPVSLQARDQVCHFVTMCIFTCTGQHASVHLGQLDWYSWVPNAPCTMRLPPPTTKDATLETVMATLPNFHQASLQMSITWQLGRRQPVMVAVGQHEEEYFSGPEPKAVLKKFREELAALDKEIEIRNAKLDMPYEYLRPSVVENSVAI,train_WT_idx001250,3beta-hydroxyandrost-5-en-17-one 3-sulfate +train_WT_idx001252,train,Cc1cc([O-])cc(C(=O)O)c1O,MSFTEKPAVTKERKEFYSKLESHDLAPLWEVLNEVVTTKPKSNCAPHLWEFEVAKEFLMEAGTLITAKEAERRVLILENPGLKGLSRITTSLYAGLQLILPGEVAPTHRHSQSALRFVVDGGGACTSVDGERTTMQVGDFVITPPWAWHDHVNDSDKPMIWMDGLDLPMVTLFDTSFAEGYGEDIQEITRPNGDSLARYGANMLPVDFKQKGLSSPIFNYPYERSREALEAMKKANEWDPCHGLKMQYINPLDGMAAMPTISSFIQLLPKEFRTQTYRSTDATVFSVIEGQGKTRIGDKVFFWKAKDTFVVPSWYPVEHEASSDAVLFSYSDRVAQQKLGFWRESRN,train_WT_idx001252,4-androsten-3alpha-ol-17-one +train_WT_idx001253,train,O=C(O)c1cc([O-])cc(Br)c1O,MSFTEKPAVTKERKEFYSKLESHDLAPLWEVLNEVVTTKPKSNCAPHLWEFEVAKEFLMEAGTLITAKEAERRVLILENPGLKGLSRITTSLYAGLQLILPGEVAPTHRHSQSALRFVVDGGGACTSVDGERTTMQVGDFVITPPWAWHDHVNDSDKPMIWMDGLDLPMVTLFDTSFAEGYGEDIQEITRPNGDSLARYGANMLPVDFKQKGLSSPIFNYPYERSREALEAMKKANEWDPCHGLKMQYINPLDGMAAMPTISSFIQLLPKEFRTQTYRSTDATVFSVIEGQGKTRIGDKVFFWKAKDTFVVPSWYPVEHEASSDAVLFSYSDRVAQQKLGFWRESRN,train_WT_idx001253,4-androsten-3alpha-ol-17-one +train_WT_idx001255,train,O=C(O)c1cc([O-])cc(Br)c1O,MNTAPNTQSTSARAAYYRRIDAFALTPLWESLHALVPKTPTTAIEPALWRYAEVRPLLAESGELISAMEAERRVLILENPALRGQSAITQSLYAGLQLILPGEVAPAHRHSQSALRLVLEGETAFTAVDGERIPMTPGDFIITPAHTWHDHGNTGNDAVVWLDGLDIPLVRFFEAGFAEKAEESVQRVSRAEGDSLARYGSNLVPLDSRRDAAQPSRLCHYPYKHTRAALADLARGDADPHYGHALRFNNPETGHSPMPTIGTFIQLLPAGFETRTRRSTDSTIVCCLEGGGTAQVGERTFQFAQNDIFVIPSWSALRLQAGPETVLFSYSDRPVQQALGLWKEERI,train_WT_idx001255,4-androsten-3alpha-ol-17-one +train_WT_idx001256,train,CC(C)c1cc([O-])cc(C(=O)O)c1O,MNTAPNTQSTSARAAYYRRIDAFALTPLWESLHALVPKTPTTAIEPALWRYAEVRPLLAESGELISAMEAERRVLILENPALRGQSAITQSLYAGLQLILPGEVAPAHRHSQSALRLVLEGETAFTAVDGERIPMTPGDFIITPAHTWHDHGNTGNDAVVWLDGLDIPLVRFFEAGFAEKAEESVQRVSRAEGDSLARYGSNLVPLDSRRDAAQPSRLCHYPYKHTRAALADLARGDADPHYGHALRFNNPETGHSPMPTIGTFIQLLPAGFETRTRRSTDSTIVCCLEGGGTAQVGERTFQFAQNDIFVIPSWSALRLQAGPETVLFSYSDRPVQQALGLWKEERI,train_WT_idx001256,estrone +train_WT_idx001257,train,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MAHAMENSWTISKEYHIDEEVGFALPNPQENLPDFYNDWMFIAKHLPDLIESGQLRERVEKLNMLSIDHLTDHKSQRLARLVLGCITMAYVWGKGHGDVRKVLPRNIAVPYCQLSKKLELPPILVYADCVLANWKKKDPNKPLTYENMDVLFSFRDGDCSKGFFLVSLLVEIAAASAIKVIPTVFKAMQMQERDTLLKALLEIASCLEKALQVFHQIHDHVNPKAFFSVLRIYLSGWKGNPQLSDGLVYEGFWEDPKEFAGGSAGQSSVFQCFDVLLGIQQTAGGGHAAQFLQDMRRYMPPAHRNFLCSLESNPSVREFVLSKGDAGLREAYDACVKALVSLRSYHLQIVTKYILIPASQQPKENKTSEDPSKLEAKGTGGTDLMNFLKTVRSTTEKSLLKEG,train_WT_idx001257,estrone +train_WT_idx001258,train,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MALSKISPTEGSRRILEDHHIDEDVGFALPHPLVELPDAYSPWVLVARNLPVLIENGQLREEVEKLPTLSTDGLRGHRLQRLAHLALGYITMAYVWNRGDDDVRKVLPRNIAVPYCELSEKLGLPPILSYADCVLANWKKKDPNGPMTYENMDILFSFPGGDCDKGFFLVSLLVEIAASPAIKAIPTVSSAVERQDLKALEKALHDIATSLEKAKEIFKRMRDFVDPDTFFHVLRIYLSGWKCSSKLPEGLLYEGVWDTPKMFSGGSAGQSSIFQSLDVLLGIKHEAGKESPAEFLQEMREYMPPAHRNFLFFLESAPPVREFVISRHNEDLTKAYNECVNGLVSVRKFHLAIVDTYIMKPSKKKPTDGDKSEEPSNVESRGTGGTNPMTFLRSVKDTTEKALLSWP,train_WT_idx001258,(1s)-(+)-camphorquinone +train_WT_idx001259,train,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MEPQSQSMTLEVPLSLGRYHISEEYGFLLPNPLEALPDHYKPWMEIALRLPHLIENRQLRAHVYRMPLLDCRFLKSYREQRLAHMALAAITMGFVWQEGEGQPQKVLPRSLAIPFVEVSRNLGLPPILVHSDLVLTNWTKRNPEGPLEISNLETIISFPGGESLRGFILVTVLVEKAAVPGLKALVQGMEAIRQHSQDTLLEALQQLRLSIQDITRALAQMHDYVDPDIFYSVIRIFLSGWKDNPAMPVGLVYEGVATEPLKYSGGSAAQSSVLHAFDEFLGIEHCKESVGFLHRMRDYMPPSHKAFLEDLHVAPSLRDYILASGPGDCLMAYNQCVEALGELRSYHINVVARYIISAATRARSRGLTNPSPHALEDRGTGGTAMLSFLKSVREKTMEALLCPGA,train_WT_idx001259,"9,10-phenanthroquinone" +train_WT_idx001262,train,N[C@H](Cc1c[nH]c2ccccc12)C(=O)O,MALSKISPTEGSRRILEDHHIDEDVGFALPHPLVELPDAYSPWVLVARNLPVLIENGQLREEVEKLPTLSTDGLRGHRLQRLAHLALGYITMAYVWNRGDDDVRKVLPRNIAVPYCELSEKLGLPPILSYADCVLANWKKKDPNGPMTYENMDILFSFPGGDCDKGFFLVSLLVEIAASPAIKAIPTVSSAVERQDLKALEKALHDIATSLEKAKEIFKRMRDFVDPDTFFHVLRIYLSGWKCSSKLPEGLLYEGVWDTPKMFSGGSAGQSSIFQSLDVLLGIKHEAGKESPAEFLQEMREYMPPAHRNFLFFLESAPPVREFVISRHNEDLTKAYNECVNGLVSVRKFHLAIVDTYIMKPSKKKPTDGDKSEEPSNVESRGTGGTNPMTFLRSVKDTTEKALLSWP,train_WT_idx001262,4-nitroacetophenone +train_WT_idx001264,train,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MRYTPEVSLDEYGVSLQNGFLPHSPPLKTMESPYYWPWEHIVSDLPDHIRFRTIRQAVETLPVLSTSKLQGEPEWRRAYLLLAYLTHAYIWGGEKPKDVLPPAISSPFLEVSSHLELPPCATYAALNLWNYATSDPNADLTDPDLLSVTASFTGTKDEEWFLMISVALEAKGAQLIPLMLDTIHAVSIDDAQLACDSLLALSEGLKELRKLLERMYEKNRPSVFYHQLRPLLAGSKNMASAGLPNGVFYDIGDGQGQWHQYSGGSNAQSSLIQTFDIFLGVEHIATGGMKTNDAVQPRAKNGFMQEMRNYMPGPHRRFLEMLTRVSNVRAYALSHKANSPIRDAYNAAVMSLGVFRDSHIQIVTRYIIMAAKAKPPTNESTQVNLATSTTTHMRDKNEKLTGGIHGTGGTDLIPFLKQTRDTTKATASYD,train_WT_idx001264,4-nitroacetophenone +train_WT_idx001265,train,N[C@H](Cc1c[nH]c2ccccc12)C(=O)O,MRYTPEVSLDEYGVSLQNGFLPHSPPLKTMESPYYWPWEHIVSDLPDHIRFRTIRQAVETLPVLSTSKLQGEPEWRRAYLLLAYLTHAYIWGGEKPKDVLPPAISSPFLEVSSHLELPPCATYAALNLWNYATSDPNADLTDPDLLSVTASFTGTKDEEWFLMISVALEAKGAQLIPLMLDTIHAVSIDDAQLACDSLLALSEGLKELRKLLERMYEKNRPSVFYHQLRPLLAGSKNMASAGLPNGVFYDIGDGQGQWHQYSGGSNAQSSLIQTFDIFLGVEHIATGGMKTNDAVQPRAKNGFMQEMRNYMPGPHRRFLEMLTRVSNVRAYALSHKANSPIRDAYNAAVMSLGVFRDSHIQIVTRYIIMAAKAKPPTNESTQVNLATSTTTHMRDKNEKLTGGIHGTGGTDLIPFLKQTRDTTKATASYD,train_WT_idx001265,4-nitroacetophenone +train_WT_idx001266,train,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MALKEKSHLENPRSILEKFHVSEEFGFVLSDPLVELPEYYAPWMKIATELTSLIETKQLHAEVQKLPLLTIDQLQGHRELRLAHLALGFITMGYVWQEGDKNAAKILPKKIAVPFCQISEKLDLPPVLVYADCILANWKKKDPNRPMDLENLDTIVSLPGGDNSKAFFLVSLLVELAAASAVKVIPVIMDALSREDASSLQIALHELTSSVQKTQDAFTLIHDHVDSTCYYETLRIFLSGWKDNPLLPDGLLYEGVWKTPKEFSGGSAAQSTIIQCFDLLLGIQHSSRDEAAANFLKRMRDYMPPAHRDFLQLVASGPTVRPFVLSKGDPDLQKAFDKCVSALVALRNYHLKVVAKYIVWPGQKLQREENQKEGLQKELVALEKGTGGTGFMQFLKTVRDSTRKSLLKEY,train_WT_idx001266,nadh +train_WT_idx001267,train,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MALLMNPLSNLETYNISEDLGFILEDPLEELPDPYQPWIRLAKNLPSLIDDQQLRDEVKKLPELSICHLQGHKELRLAHLALGCITMGYVWEGGDKDVTQVLPRIIAVPFCEISKKLGLPPIMVYADCVLANWKKKDPSGPMTYDNMETLFAFPGGDCSKGFFLVSLLVERAAASAVKVIPDIFDAIINKNCNVLKEGLRTVSSSLREAEQTFHLVHEYVDPIDFFKILRIYLSGWKGNSLLPEGLKYEGVWNNPRKFSGGSAAQSSIIQCFDALLGIQHGSVHENSSAQFLQEMRDYMPPSHKAFLEAVASGPSVREFILSSKDADLKKIYDECVRALVDLRNYHLKVVAKYIIIPSSQLKNNANRKEVKEDEEKGTGGTDLMSFLKSVRDTTKKACL,train_WT_idx001267,nadh +train_WT_idx001268,train,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MELDKEEPEKPLPFTLRRFCISEDFGFLLPNPLTELPDDYRPWMEIASNLPQLIESCQLRARVDKMPLLSCQSLKSYREQHLAHLVLSFITMGYVWQGGEKNTVQVLPRNLALPFVEVSQSLGLPAILVHSDFVLVNWKKKNPDGPLEIGNLDTIVSLPGGDSLKGFILVTWLVEKAAVPGIKALVQAVNAILQSKEDSLCQAMQQLAGSIDEMTWALRQMHDYVDPAIFYAVIRIFLSGWKDNSAMPEGLIYEGISAEPLKYSGGSAAQSTALQVFDELLGIHHNKQSAAFLHRMRNYMPPLHKAFIEEIRAAPSLRQHILSSENSQLYGAYNKCVTALVELRTHHIIIVTKYIITAAANAKANRGKPDQQLGHLPGPPQSLEKRGTGGSGILSFLKSVRDTTKEAMINRGI,train_WT_idx001268,nadh +train_WT_idx001269,train,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,METQNMNLKKPMLFTLEKFHISEDYGFILPDPLQELSHYYMPWMEIASNLPLMIENHELRVRVDTMPLLSCHFLKGHREQYLAHLLLSCITMGYVWQEGEKHIPKVLPRNLALPFVEISRTLGLPPILVHSDLVLTNWKKKDPNGPLEIRNLDTIVSFPGGESLKGFVLVTLLVEKAAVPGIKALVKAINAILQSNEDVLLQALQQLRTSIDEMAKALRQMHDYVDPAIFYAVIRIFLSGWQDNPAIPDGLIYEGVSEEPLKYSGGSAAQSTVFHAFDELLGVCHSKESTTFLHRMREYMPPSHRAFLEEIHSAPSLKEFILSSRSCLLHEAYNQCVKALAELRSHHINIVAKYLLTGAAKAKDGGLDCLTGPPQALAEKGTGGTVVFSFLKSVRNTTLEGIID,train_WT_idx001269,nadh +train_WT_idx001270,train,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MENQDINPKEFYVSEQYGFILQDPLEKLPEYYKPWMTIAGDLCNLIKNKQIREAVRQMPELSLKYLSGHREQRLARLILGHIVMGYVWQDGEQGAVKVLPRCLAVPYFTLSEVLGMPPILVHADLVLANWRRKNPHGPLTMENLTTIVSLPGGDSLQGFALVTLMVEVAAIPGVQAVCQAVNSLVCQDEPRLLQALKDLTESINRMSDALKLMHDYVDSDIFYNTIRLFLSGWKDNPSMPEGLRYEGVAETPFSFSGGSAAQSSVFQAFDELLGIKHRSDSADFLLRMREYMPPAHRHFVERIGKAPSLPGYVQESGDPELLSAFNECVLSLTDFRSLHIRIVCKYVSAAGNRSKMLGKMEQHLHERGTGGSNIMSFLKNVRGTCKEGVLNNDTQEDC,train_WT_idx001270,nadh +train_WT_idx001271,train,OCCc1c[nH]c2ccccc12,MAHAMENSWTISKEYHIDEEVGFALPNPQENLPDFYNDWMFIAKHLPDLIESGQLRERVEKLNMLSIDHLTDHKSQRLARLVLGCITMAYVWGKGHGDVRKVLPRNIAVPYCQLSKKLELPPILVYADCVLANWKKKDPNKPLTYENMDVLFSFRDGDCSKGFFLVSLLVEIAAASAIKVIPTVFKAMQMQERDTLLKALLEIASCLEKALQVFHQIHDHVNPKAFFSVLRIYLSGWKGNPQLSDGLVYEGFWEDPKEFAGGSAGQSSVFQCFDVLLGIQQTAGGGHAAQFLQDMRRYMPPAHRNFLCSLESNPSVREFVLSKGDAGLREAYDACVKALVSLRSYHLQIVTKYILIPASQQPKENKTSEDPSKLEAKGTGGTDLMNFLKTVRSTTEKSLLKEG,train_WT_idx001271,nadh +train_WT_idx001272,train,O=O,MAHAMENSWTISKEYHIDEEVGFALPNPQENLPDFYNDWMFIAKHLPDLIESGQLRERVEKLNMLSIDHLTDHKSQRLARLVLGCITMAYVWGKGHGDVRKVLPRNIAVPYCQLSKKLELPPILVYADCVLANWKKKDPNKPLTYENMDVLFSFRDGDCSKGFFLVSLLVEIAAASAIKVIPTVFKAMQMQERDTLLKALLEIASCLEKALQVFHQIHDHVNPKAFFSVLRIYLSGWKGNPQLSDGLVYEGFWEDPKEFAGGSAGQSSVFQCFDVLLGIQQTAGGGHAAQFLQDMRRYMPPAHRNFLCSLESNPSVREFVLSKGDAGLREAYDACVKALVSLRSYHLQIVTKYILIPASQQPKENKTSEDPSKLEAKGTGGTDLMNFLKTVRSTTEKSLLKEG,train_WT_idx001272,nadh +train_WT_idx001273,train,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MEPHRPNVKTAVPLSLESYHISEEYGFLLPDSLKELPDHYRPWMEIANKLPQLIDAHQLQAHVDKMPLLSCQFLKGHREQRLAHLVLSFLTMGYVWQEGEAQPAEVLPRNLALPFVEVSRNLGLPPILVHSDLVLTNWTKKDPDGFLEIGNLETIISFPGGESLHGFILVTALVEKEAVPGIKALVQATNAILQPNQEALLQALQRLRLSIQDITKTLGQMHDYVDPDIFYAGIRIFLSGWKDNPAMPAGLMYEGVSQEPLKYSGGSAAQSTVLHAFDEFLGIRHSKESGDFLYRMRDYMPPSHKAFIEDIHSAPSLRDYILSSGQDHLLTAYNQCVQALAELRSYHITMVTKYLITAAAKAKHGKPNHLPGPPQALKDRGTGGTAVMSFLKSVRDKTLESILHPRG,train_WT_idx001273,nadh +train_WT_idx001274,train,COc1ccc2[nH]cc(CC(N)C(=O)O)c2c1,MEPHRPNVKTAVPLSLESYHISEEYGFLLPDSLKELPDHYRPWMEIANKLPQLIDAHQLQAHVDKMPLLSCQFLKGHREQRLAHLVLSFLTMGYVWQEGEAQPAEVLPRNLALPFVEVSRNLGLPPILVHSDLVLTNWTKKDPDGFLEIGNLETIISFPGGESLHGFILVTALVEKEAVPGIKALVQATNAILQPNQEALLQALQRLRLSIQDITKTLGQMHDYVDPDIFYAGIRIFLSGWKDNPAMPAGLMYEGVSQEPLKYSGGSAAQSTVLHAFDEFLGIRHSKESGDFLYRMRDYMPPSHKAFIEDIHSAPSLRDYILSSGQDHLLTAYNQCVQALAELRSYHITMVTKYLITAAAKAKHGKPNHLPGPPQALKDRGTGGTAVMSFLKSVRDKTLESILHPRG,train_WT_idx001274,d-xylose +train_WT_idx001275,train,Cc1ccc2[nH]cc(CC(N)C(=O)O)c2c1,MEPHRPNVKTAVPLSLESYHISEEYGFLLPDSLKELPDHYRPWMEIANKLPQLIDAHQLQAHVDKMPLLSCQFLKGHREQRLAHLVLSFLTMGYVWQEGEAQPAEVLPRNLALPFVEVSRNLGLPPILVHSDLVLTNWTKKDPDGFLEIGNLETIISFPGGESLHGFILVTALVEKEAVPGIKALVQATNAILQPNQEALLQALQRLRLSIQDITKTLGQMHDYVDPDIFYAGIRIFLSGWKDNPAMPAGLMYEGVSQEPLKYSGGSAAQSTVLHAFDEFLGIRHSKESGDFLYRMRDYMPPSHKAFIEDIHSAPSLRDYILSSGQDHLLTAYNQCVQALAELRSYHITMVTKYLITAAAKAKHGKPNHLPGPPQALKDRGTGGTAVMSFLKSVRDKTLESILHPRG,train_WT_idx001275,d-xylose +train_WT_idx001278,train,Cn1cc(C[C@@H](N)C(=O)O)c2ccccc21,MEPHRPNVKTAVPLSLESYHISEEYGFLLPDSLKELPDHYRPWMEIANKLPQLIDAHQLQAHVDKMPLLSCQFLKGHREQRLAHLVLSFLTMGYVWQEGEAQPAEVLPRNLALPFVEVSRNLGLPPILVHSDLVLTNWTKKDPDGFLEIGNLETIISFPGGESLHGFILVTALVEKEAVPGIKALVQATNAILQPNQEALLQALQRLRLSIQDITKTLGQMHDYVDPDIFYAGIRIFLSGWKDNPAMPAGLMYEGVSQEPLKYSGGSAAQSTVLHAFDEFLGIRHSKESGDFLYRMRDYMPPSHKAFIEDIHSAPSLRDYILSSGQDHLLTAYNQCVQALAELRSYHITMVTKYLITAAAKAKHGKPNHLPGPPQALKDRGTGGTAVMSFLKSVRDKTLESILHPRG,train_WT_idx001278,d-xylose +train_WT_idx001279,train,N[C@H](Cc1c[nH]c2ccccc12)C(=O)O,MEPHRPNVKTAVPLSLESYHISEEYGFLLPDSLKELPDHYRPWMEIANKLPQLIDAHQLQAHVDKMPLLSCQFLKGHREQRLAHLVLSFLTMGYVWQEGEAQPAEVLPRNLALPFVEVSRNLGLPPILVHSDLVLTNWTKKDPDGFLEIGNLETIISFPGGESLHGFILVTALVEKEAVPGIKALVQATNAILQPNQEALLQALQRLRLSIQDITKTLGQMHDYVDPDIFYAGIRIFLSGWKDNPAMPAGLMYEGVSQEPLKYSGGSAAQSTVLHAFDEFLGIRHSKESGDFLYRMRDYMPPSHKAFIEDIHSAPSLRDYILSSGQDHLLTAYNQCVQALAELRSYHITMVTKYLITAAAKAKHGKPNHLPGPPQALKDRGTGGTAVMSFLKSVRDKTLESILHPRG,train_WT_idx001279,nadph +train_WT_idx001281,train,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MQEGTFFYSSKSGGSFGKTMETSNNHGPKQLPFTLKRFHISEEYGFILPNPLQELPPFYGPWMEIARQLPDLIEDHELRSCVDKMPLLSSQYLQGYRELVLAHLVLSSITMGYVWQEGEKGVAKILPRNLAIPFWEISQTLGVPPILLHMDFILVNWKKKDPYGNLDPIVHLPGGEASRGFMLISFLVENAAAPGIKAVAQAINGLLLFDNNMLEEALRELTNTFKAMMTTLKKIHDHVDPAVFYGVTRIFFSGWKDSPVLPDGLIYEGVSEKPLLYSGGSAAQSTTLHAFDELLGIQHCKESTAFLQRMREYMPRDHRAFIEEMQSLPPLRCHVVSCGSAVLRSAYNECVAALSELRTYHLTVVTKYVIIASHKAKGKPSAPGSVHTLSFLDETGTGGSRIASFLKSTRDAARKAVIMS,train_WT_idx001281,nadph +train_WT_idx001282,train,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MPGSIQLSDYHVSRDTGFLLENPQEYLPDYFEPWNRVAKRMPDLVSRHSMREAVEEMPLLDHSRLTGYRQKRLAHMQLVLITSGYLWQEGDAGVVQRLPECVAVPLWHVSNKLGLKPVICHPDMCLANWKYTEDQRDIEVIYTVPGGSSSVWFFKVTCFVEMAFAKGLQSVQEVLDGVMEDDNVKVTSGLTGMTITVGNMQSAMKRMHEHLSVPTFYNTVRPYLCGWGGPSSPLPNGLIFEGVSEKPFQVIGGSTAQSTTLQLMDILLGVTHSPDKQAFLNEMRNYMPPGHRQLLLDVMDMPRKLTCMVADSEDSELTTAYSKCLAAVTQFRSYHIQMVTKYVVSASKKGSRENSYLANMGTGGTDLLPFLKALRDDTKKAVNQQ,train_WT_idx001282,nadph 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+train_WT_idx001349,train,CC(=O)Cc1ccccc1,MTEHLDVVIVGAGISGVSAAWHLQDRCPTKSYAILEKRESMGGTWDLFRYPGIRSDSDMYTLGFRFRPWTGRQAIADGKPILEYVKSTAAMYGIDRHIRFHHKVISADWSTAENRWTVHIQSHGTLSALTCEFLFLCSGYYNYDEGYSPRFAGSEDFVGPIIHPQHWPEDLDYDAKNIVVIGSGATAVTLVPALADSGAKHVTMLQRSPTYIVSQPDRDGIAEKLNRWLPETMAYTAVRWKNVLRQAAVYSACQKWPRRMRKMFLSLIQRQLPEGYDVRKHFGPHYNPWDQRLCLVPNGDLFRAIRHGKVEVVTDTIERFTATGIRLNSGRELPADIIITATGLNLQLFGGATATIDGQQVDITTTMAYKGMMLSGIPNMAYTVGYTNASWTLKADLVSEFVCRLLNYMDDNGFDTVVVERPGSDVEERPFMEFTPGYVLRSLDELPKQGSRTPWRLNQNYLRDIRLIRRGKIDDEGLRFAKRPAPVGV,train_WT_idx001349,nadph 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+train_WT_idx001357,train,CCOc1ccc2nc3ccc(=O)cc-3oc2c1,MALSQSVPFSATELLLASAIFCLVFWVLKGLRPRVPKGLKSPPEPWGWPLLGHVLTLGKNPHLALSRMSQRYGDVLQIRIGSTPVLVLSRLDTIRQALVRQGDDFKGRPDLYTSTLITDGQSLTFSTDSGPVWAARRRLAQNALNTFSIASDPASSSSCYLEEHVSKEAKALISRLQELMAGPGHFDPYNQVVVSVANVIGAMCFGQHFPESSDEMLSLVKNTHEFVETASSGNPLDFFPILRYLPNPALQRFKAFNQRFLWFLQKTVQEHYQDFDKNSVRDITGALFKHSKKGPRASGNLIPQEKIVNLVNDIFGAGFDTVTTAISWSLMYLVTKPEIQRKIQKELDTVIGRERRPRLSDRPQLPYLEAFILETFRHSSFLPFTIPHSTTRDTTLNGFYIPKKCCVFVNQWQVNHDPELWEDPSEFRPERFLTADGTAINKPLSEKMMLFGMGKRRCIGEVLAKWEIFLFLAILLQQLEFSVPPGVKVDLTPIYGLTMKHARCEHVQARLRFSIN,train_WT_idx001357,nadph 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+train_WT_idx001715,train,COS(=O)(=O)[O-].C[n+]1c2ccccc2nc2ccccc21,MAARLLLRSLRVLSARSATLPPPSARCSHSGAEARLETPSAKKLTDIGIRRIFSSEHDIFRESVRKFFQEEVIPYHEEWEKAGEVSRELWEKAGKQGLLGINIAEKHGGIGGDLLSTAVTWEEQAYSNCTGPGFSLHSDIVMPYIANYGTKEQIEQFIPQMTAGKCIGAIAMTEPGAGSDLQGVRTNAKRSGSDWILNGSKVFITNGWLSDLVIVVAVTNREARSPAHGISLFLVENGMKGFIKGKKLHKMGMKAQDTAELFFEDVRLPASALLGEENKGFYYLMQELPQERLLIADLAISACEFMFEETRNYVRQRKAFGKTVAHIQTVQHKLAELKTNICVTRAFVDSCLQLHETKRLDSASASMAKYWASELQNTVAYQCVQLHGGWGYMWEYPIAKAYVDARVQPIYGGTNEIMKELIARQIVSDS,train_WT_idx001715,nad+ 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+train_WT_idx001723,train,O=C([O-])/C=C/C(=O)[O-],MTASLTTKFLNNTYENPFMNASGVHCMTTQELDELANSKAGAFITKSATTLEREGNPEPRYISVPLGSINSMGLPNEGIDYYLSYVLNRQKNYPDAPAIFFSVAGMSIDENLNLLRKIQDSEFNGITELNLSCPNVPGKPQVAYDFDLTKETLEKVFAFFKKPLGVKLPPYFDFAHFDIMAKILNEFPLAYVNSINSIGNGLFIDVEKESVVVKPKNGFGGIGGEYVKPTALANVRAFYTRLRPEIKVIGTGGIKSGKDAFEHLLCGASMLQIGTELQKEGVKIFERIEKELKDIMEAKGYTSIDQFRGKLNSI,train_WT_idx001723,nad+ +train_WT_idx001724,train,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MIIGVPKEIKNNENRVALTPGGVSQLISNGHRVLVETGAGLGSGFENEAYESAGAEIIADPKQVWDAEMVMKVKEPLPEEYVYFRKGLVLFTYLHLAAEPELAQALKDKGVTAIAYETVSEGRTLPLLTPMSEVAGRMAAQIGAQFLEKPKGGKGILLAGVPGVSRGKVTIIGGGVVGTNAAKMAVGLGADVTIIDLNADRLRQLDDIFGHQIKTLISNPVNIADAVAEADLLICAVLIPGAKAPTLVTEEMVKQMKPGSVIVDVAIDQGGIVETVDHITTHDQPTYEKHGVVHYAVANMPGAVPRTSTIALTNVTVPYALQIANKGAVKALADNTALRAGLNTANGHVTYEAVARDLGYEYVPAEKALQDESSVAGA,train_WT_idx001724,l-serine +train_WT_idx001725,train,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MIIGVPKEIKNNENRVALTPGGVSQLISNGHRVLVETGAGLGSGFENEAYESAGAEIIADPKQVWDAEMVMKVKEPLPEEYVYFRKGLVLFTYLHLAAEPELAQALKDKGVTAIAYETVSEGRTLPLLTPMSEVAGRMAAQIGAQFLEKPKGGKGILLAGVPGVSRGKVTIIGGGVVGTNAAKMAVGLGADVTIIDLNADRLRQLDDIFGHQIKTLISNPVNIADAVAEADLLICAVLIPGAKAPTLVTEEMVKQMKPGSVIVDVAIDQGGIVETVDHITTHDQPTYEKHGVVHYAVANMPGAVPRTSTIALTNVTVPYALQIANKGAVKALADNTALRAGLNTANGHVTYEAVARDLGYEYVPAEKALQDESSVAGA,train_WT_idx001725,nadph +train_WT_idx001726,train,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MANQRMLGFVHTAQRMPDKRPAAERRQDFAEIYARFSDERANEQANRCSQCGVPFCQVHCPVSNNIPDWLKLTSEGRLEEAYEVSQATNNFPEICGRICPQDRLCEGNCVIEQSTHGAVTIGSVEKYINDTAWDQGWVKPRTPSRELGLSVGVIGAGPAGLAAAEELRAKGYEVHVYDRYDRMGGLLVYGIPGFKLEKSVVERRVKLLADAGVIYHPNFEVGRDASLPELRRKHVAVLVATGVYKARDIKAPGSGLGNIVAALDYLTTSNKVSLGDTVEAYENGSLNAAGKHVVVLGGGDTAMDCVRTAIRQGATSVKCLYRRDRKNMPGSQREVAHAEEEGVEFIWQAAPEGFTGDTVVTGVRAVRIHLGVADATGRQTPQVIEGSEFTVQADLVIKALGFEPEDLPNAFDEPELKVTRWGTLLVDHRTKMTNMDGVFAAGDIVRGASLVVWAIRDGRDAAEGIHAYAKAKAEAPVAVAAE,train_WT_idx001726,nadph +train_WT_idx001727,train,N[C@@H](CCC(=O)O)C(=O)O,MSKYVDRVIAEVEKKYADEPEFVQTVEEVLSSLGPVVDAHPEYEEVALLERMVIPERVIEFRVPWEDDNGKVHVNTGYRVQFNGAIGPYKGGLRFAPSVNLSIMKFLGFEQAFKDSLTTLPMGGAKGGSDFDPNGKSDREVMRFCQAFMTELYRHIGPDIDVPAGDLGVGAREIGYMYGQYRKIVGGFYNGVLTGKARSFGGSLVRPEATGYGSVYYVEAVMKHENDTLVGKTVALAGFGNVAWGAAKKLAELGAKAVTLSGPDGYIYDPEGITTEEKINYMLEMRASGRNKVQDYADKFGVQFFPGEKPWGQKVDIIMPCATQNDVDLEQAKKIVANNVKYYIEVANMPTTNEALRFLMQQPNMVVAPSKAVNAGGVLVSGFEMSQNSERLSWTAEEVDSKLHQVMTDIHDGSAAAAERYGLGYNLVAGANIVGFQKIADAMMAQGIAW,train_WT_idx001727,nadph +train_WT_idx001728,train,O=C(O)CCC(=O)C(=O)O,MSKYVDRVIAEVEKKYADEPEFVQTVEEVLSSLGPVVDAHPEYEEVALLERMVIPERVIEFRVPWEDDNGKVHVNTGYRVQFNGAIGPYKGGLRFAPSVNLSIMKFLGFEQAFKDSLTTLPMGGAKGGSDFDPNGKSDREVMRFCQAFMTELYRHIGPDIDVPAGDLGVGAREIGYMYGQYRKIVGGFYNGVLTGKARSFGGSLVRPEATGYGSVYYVEAVMKHENDTLVGKTVALAGFGNVAWGAAKKLAELGAKAVTLSGPDGYIYDPEGITTEEKINYMLEMRASGRNKVQDYADKFGVQFFPGEKPWGQKVDIIMPCATQNDVDLEQAKKIVANNVKYYIEVANMPTTNEALRFLMQQPNMVVAPSKAVNAGGVLVSGFEMSQNSERLSWTAEEVDSKLHQVMTDIHDGSAAAAERYGLGYNLVAGANIVGFQKIADAMMAQGIAW,train_WT_idx001728,nadph +train_WT_idx001729,train,N[C@@H](CCC(=O)O)C(=O)O,MSAKQVSKDEEKEALNLFLSTQTIIKEALRKLGYPGDMYELMKEPQRMLTVRIPVKMDNGSVKVFTGYRSQHNDAVGPTKGGVRFHPEVNEEEVKALSIWMTLKCGIANLPYGGGKGGIICDPRTMSFGELERLSRGYVRAISQIVGPTKDIPAPDVYTNSQIMAWMMDEYSRLREFDSPGFITGKPLVLGGSQGRETATAQGVTICIEEAVKKKGIKLQNARIIIQGFGNAGSFLAKFMHDAGAKVIGISDANGGLYNPDGLDIPYLLDKRDSFGMVTNLFTDVITNEELLEKDCDILVPAAISNQITAKNAHNIQASIVVEAANGPTTIDATKILNERGVLLVPDILASAGGVTVSYFEWVQNNQGYYWSEEEVAEKLRSVMVSSFETIYQTAATHKVDMRLAAYMTGIRKSAEASRFRGWV,train_WT_idx001729,"1,5-anhydro-d-fructose" +train_WT_idx001730,train,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSAKQVSKDEEKEALNLFLSTQTIIKEALRKLGYPGDMYELMKEPQRMLTVRIPVKMDNGSVKVFTGYRSQHNDAVGPTKGGVRFHPEVNEEEVKALSIWMTLKCGIANLPYGGGKGGIICDPRTMSFGELERLSRGYVRAISQIVGPTKDIPAPDVYTNSQIMAWMMDEYSRLREFDSPGFITGKPLVLGGSQGRETATAQGVTICIEEAVKKKGIKLQNARIIIQGFGNAGSFLAKFMHDAGAKVIGISDANGGLYNPDGLDIPYLLDKRDSFGMVTNLFTDVITNEELLEKDCDILVPAAISNQITAKNAHNIQASIVVEAANGPTTIDATKILNERGVLLVPDILASAGGVTVSYFEWVQNNQGYYWSEEEVAEKLRSVMVSSFETIYQTAATHKVDMRLAAYMTGIRKSAEASRFRGWV,train_WT_idx001730,"1,5-anhydro-d-fructose" +train_WT_idx001731,train,N,MSAKQVSKDEEKEALNLFLSTQTIIKEALRKLGYPGDMYELMKEPQRMLTVRIPVKMDNGSVKVFTGYRSQHNDAVGPTKGGVRFHPEVNEEEVKALSIWMTLKCGIANLPYGGGKGGIICDPRTMSFGELERLSRGYVRAISQIVGPTKDIPAPDVYTNSQIMAWMMDEYSRLREFDSPGFITGKPLVLGGSQGRETATAQGVTICIEEAVKKKGIKLQNARIIIQGFGNAGSFLAKFMHDAGAKVIGISDANGGLYNPDGLDIPYLLDKRDSFGMVTNLFTDVITNEELLEKDCDILVPAAISNQITAKNAHNIQASIVVEAANGPTTIDATKILNERGVLLVPDILASAGGVTVSYFEWVQNNQGYYWSEEEVAEKLRSVMVSSFETIYQTAATHKVDMRLAAYMTGIRKSAEASRFRGWV,train_WT_idx001731,"1,5-anhydro-d-fructose" +train_WT_idx001734,train,O=C(O)C(=O)Cc1ccccc1,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,train_WT_idx001734,"1,5-anhydro-d-fructose" +train_WT_idx001736,train,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,train_WT_idx001736,l-homoserine 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+train_WT_idx002111,train,N=c1nc([O-])c2c([nH]1)NC[C@H](CNc1ccc(C(=O)N[C@@H](CCC([O-])=N[C@@H](CCC(=O)[O-])C(=O)O)C(=O)O)cc1)N2,MQACCGGNSMASLQQPGRVQGSVFPPIMPPVTKFSQQLKFNISKPFRSSFLKRNLVSEMRASSVSLPNVEISSKEIPFEDYGLGEVDPEVRTIITKEKDRQFRSLELIASENFTSRAVMEAVGSCLTNKYSEGLPGKRYYGGNEYIDQLETLCQNRALAAFRLDSTKWGVNVQPLSGSPANFAVYTAILSPHDRIMGLDLPHGGHLSHGFMTAKRRVSGTSIYFESMPYRLDESTGIVDYDMLEKTATLFRPKLIIAGASAYSRDFDYPRMRKIADSVGAFLMMDMAHISGLVAASVVADPFEYCDIVTTTTHKSLRGPRGGMIFFRKDPINGVDLESAVNNAVFPGLQGGPHNHTIGGLAVCLKHAQSPEFKAYQKRVVSNCRALANRLVELGFKLVSGGSDNHLVLVDLRPMGMDGARVEKILDMASITLNKNSVPGDKSALVPGGIRIGSPAMTTRGLSEKDFVVVADFIKEGVEITMEAKKAAPGSKLQDFNKFVTSPEFPLKERVKSLKERVETFTSRFPIPGV,train_WT_idx002111,nad+ 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+train_WT_idx002115,train,N[C@@H](CO)C(=O)O,MLKREMNIADYDAELWQAMEQEKVRQEEHIELIASENYTSPRVMQAQGSQLTNKYAEGYPGKRYYGGCEYVDIVEQLAIDRAKELFGADYANVQPHSGSQANFAVYTALLEPGDTVLGMNLAHGGHLTHGSPVNFSGKLYNIVPYGIDATGHIDYADLEKQAKEHKPKMIIGGFSAYSGVVDWAKMREIADSIGAYLFVDMAHVAGLVAAGVYPNPVPHAHVVTTTTHKTLAGPRGGLILAKGGSEELYKKLNSAVFPGGQGGPLMHVIAGKAVALKEAMEPEFKTYQQQVAKNAKAMVEVFLERGYKVVSGGTDNHLFLVDLVDKNLTGKEADAALGRANITVNKNSVPNDPKSPFVTSGIRVGTPAITRRGFKEAEAKELAGWMCDVLDSINDEAVIERIKGKVLDICARYPVYA,train_WT_idx002115,nad+ +train_WT_idx002116,train,N[C@H](CO)C(=O)O,MFNNEPLEQIDKELHDILADEEKRQRETINLIASENLTNGAVRECLGNRVSNKYSEGYPKKRYYGGNDFIDKIEELCQKRALEAFNVSDEEWGVNVQPLSGSAANVQALYALVGVKGKIMGMHLCSGGHLTHGFFDEKKKVSITSDMFESKLYKCNSQGYVDLDAVREMALSFKPKVIICGYTSYPRDIDYQQFRQICDEVNAYLFADISHISSFVACNILNNPFLHADVVTTTTHKILRGPRSALIFFNKKRNPGIEQKINSAVFPSFQGGPHNNKIAAVACQLKEVHSPAFKEYTQQVLLNSKALAKALISKQIDLVTNGTDNHLIVVDLRKFSITGSKLQETCNAINVSLNKNTIPSDVDCVSPSGVRIGTPAMTTRGAKEKDMEFIADVLARAIKITVDLQEQYGKKLVDFKKGLPGNAQLQQLKQEVVTWAGALPFP,train_WT_idx002116,nad+ 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+train_WT_idx002120,train,N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2,MFNNDPLQKYDKELFDLLEKEKNRQIETINLIASENLTNTAVRECLGDRISNKYSEGYPHKRYYGGNDYVDKIEELCYKRALEAFNVSEEEWGVNVQPLSGSAANVQALYALVGVKGKIMGMHLCSGGHLTHGFFDEKKKVSITSDLFESKLYKCNSEGYVDMESVRNLALSFQPKVIICGYTSYPRDIDYKGFREICDEVNAYLFADISHISSFVACNLLNNPFTYADVVTTTTHKILRGPRSALIFFNKKRNPGIDQKINSSVFPSFQGGPHNNKIAAVACQLKEVNTPFFKEYTKQVLLNSKALAECLLKRNLDLVTNGTDNHLIVVDLRKYNITGSKLQETCNAINIALNKNTIPSDVDCVSPSGIRIGTPALTTRGCKEKDMEFIADMLLKAILLTDELQQKYGKKLVDFKKGLVNNPKIDELKKEVVQWAKNLPFA,train_WT_idx002120,mn2+ 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+train_WT_idx002123,train,N[C@@H](CO)C(=O)O,MALALRRLSSSVKKPISLLSSNGGSLRFMSSLSTAAMAESEKSRSSWIKQLNASLDEIDPEVADIIELEKARQWKGFELIPSENFTSLSVMQAVGSVMTNKYSEGYPGARYYGGNEYIDMAETLCQKRALEAFQLDPSKWGVNVQSLSGSPANFQVYTALLKPHERIMALDLPHGGHLSHGYQTDTKKISAVSIFFETMPYRLDENTGYIDYDQLEKSAVLFRPKLIVAGASAYARLYDYARIRKVCNKQKAVMLADMAHISGLVAAGVIPSPFEYADVVTTTTHKSLRGPRGAMIFFRKGLKEINKQGKEVMYDYEDRINQAVFPGLQGGPHNHTITGLAVALKQARTPEYKAYQDQVLRNCSKFAETLLAKGYDLVSGGTDNHLVLVNLKNKGIDGSRVEKVLELVHIAANKNTVPGDVSAMVPGGIRMGTPALTSRGFIEEDFAKVAEYFDLAVKIALKIKAESQGTKLKDFVATMQSNEKLQSEMSKLREMVEEYAKQFPTIGFEKETMRYKE,train_WT_idx002123,mn2+ 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+train_WT_idx002336,train,CC(C)=CCOP(=O)(O)OP(=O)(O)O,MSIDLKSRFLQVYDSLKSDLIHDPAFEFDDDSRNWVERMLDYNVPGGKLNRGLSVVDSYKLLKQEELTEDEVFLACALGWCIEWLQAYFLVLDDIMDESHTRRGQPCWFRLPKVGMIAVNDGVVLRNHIPRILKKHFRGKAYYADLLDLFNEVEFQTASGQMIDLITTLFGQKELSKYSLSTHQRIVKFKTAYYSFYLPVACALLMFGENLDDHVQVKDVLVEMGTYFQVQDDYLDCFGSPEVIGKIGTDIEDFKCSWLVVKALELADEQQKKLLNENYGRKDPASVAKVKELYHTLNLQGVFEDYENKSHEKIIKSIETHPSKAVQEVLKSFLGKIFKRQK,train_WT_idx002336,"9alpha,11beta-prostaglandin f2" +train_WT_idx002337,train,C=C(C)CCOP(=O)(O)OP(=O)(O)O,MSIDLKSRFLQVYDSLKSDLIHDPAFEFDDDSRNWVERMLDYNVPGGKLNRGLSVVDSYKLLKQEELTEDEVFLACALGWCIEWLQAYFLVLDDIMDESHTRRGQPCWFRLPKVGMIAVNDGVVLRNHIPRILKKHFRGKAYYADLLDLFNEVEFQTASGQMIDLITTLFGQKELSKYSLSTHQRIVKFKTAYYSFYLPVACALLMFGENLDDHVQVKDVLVEMGTYFQVQDDYLDCFGSPEVIGKIGTDIEDFKCSWLVVKALELADEQQKKLLNENYGRKDPASVAKVKELYHTLNLQGVFEDYENKSHEKIIKSIETHPSKAVQEVLKSFLGKIFKRQK,train_WT_idx002337,nadh 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+train_WT_idx002341,train,N=C(N)NCCCCN,MERAFIEWYPRGYGVAFKIKKKIYEKLSKYQKIEVYETEGFGRLLALDGTVQLVTLGERSYHEPLVHPAMLAHPKPKRVLVIGGGDGGTVREVLQHDVDEVIMVEIDEDVIMVSKDLIKIDNGLLEAMLNGKHEKAKLTIGDGFEFIKNNRGFDVIIADSTDPVGPAKVLFSEEFYRYVYDALNNPGIYVTQAGSVYLFTDELISAYKEMKKVFDRVYYYSFPVIGYASPWAFLVGVKGDIDFTKIDRERAKKLQLEYYDPLMHETLFQMPKYIRETLQRL,train_WT_idx002341,4-chlorobenzaldehyde +train_WT_idx002342,train,N=C(N)NCCCCN,MDYGMYFFEHVTPYETLVRRMERVIASGKTPFQDYFLFESKGFGKVLILDKDVQSTERDEYIYHETLVHPAMLTHPEPKRVLIVGGGEGATLREVLKHPTVEKAVMVDIDGELVEVAKRHMPEWHQGAFDDPRAVLVIDDARAYLERTEERYDVVIIDLTDPVGEDNPARLLYTVEFYRLVKAHLNPGGVMGMQAGMILLTHHRVHPVVHRTVREAFRYVRSYKNHIPGFFLNFGFLLASDAFDPAAFSEGVIEARIRERNLALRHLTAPYLEAMFVLPKDLLEALEKETMVSTDQNPFYVTPEGEARQAPYKG,train_WT_idx002342,"5beta-androstane-3alpha,17beta-diol" +train_WT_idx002346,train,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MKIYTKNGDKGQTRIIGKQILYKNDPRVAAYGEVDELNSWVGYTKSLINSHTQVLSNELEEIQQLLFDCGHDLATPADDERHSFKFKQEQPTVWLEEKIDNYTQVVPAVKKFILPGGTQLASALHVARTITRRAERQIVQLMREEQINQDVLIFINRLSDYFFAAARYANYLEQQPDMLYRNSKDVFR,train_WT_idx002346,"17alpha,20alpha-dihydroxypregn-4-en-3-one" +train_WT_idx002347,train,O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,MKIYTKNGDKGQTRIIGKQILYKNDPRVAAYGEVDELNSWVGYTKSLINSHTQVLSNELEEIQQLLFDCGHDLATPADDERHSFKFKQEQPTVWLEEKIDNYTQVVPAVKKFILPGGTQLASALHVARTITRRAERQIVQLMREEQINQDVLIFINRLSDYFFAAARYANYLEQQPDMLYRNSKDVFR,train_WT_idx002347,20alpha-hydroxy-4-pregnen-3-one +train_WT_idx002349,train,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MKIYTKNGDKGQTRIIGKQILYKNDPRVAAYGEVDELNSWVGYTKSLINSHTQVLSNELEEIQQLLFDCGHDLATPADDERHSFKFKQEQPTVWLEEKIDNYTQVVPAVKKFILPGGTQLASALHVARTITRRAERQIVQLMREEQINQDVLIFINRLSDYFFAAARYANYLEQQPDMLYRNSKDVFR,train_WT_idx002349,4-androsten-3alpha-ol-17-one +train_WT_idx002350,train,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKIYTKNGDKGQTRIIGKQILYKNDPRVAAYGEVDELNSWVGYTKSLINSHTQVLSNELEEIQQLLFDCGHDLATPADDERHSFKFKQEQPTVWLEEKIDNYTQVVPAVKKFILPGGTQLASALHVARTITRRAERQIVQLMREEQINQDVLIFINRLSDYFFAAARYANYLEQQPDMLYRNSKDVFR,train_WT_idx002350,20alpha-hydroxy-5beta-pregnan-3-one +train_WT_idx002351,train,O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1,MDFYYLPGSAPCRAVQMTAAAVGVELNLKLTNLMAGEHMKPEFLKINPQHCIPTLVDNGFALWESRAICTYLAEKYGKDDKLYPKDPQKRAVVNQRLYFDMGTLYQRFADYYYPQIFAKQPANAENEKKMKDAVDFLNTFLDGHKYVAGDSLTIADLTVLATVSTYDVAGFELAKYPHVAAWYERTRKEAPGAAINEAGIEEFRKYFEK,train_WT_idx002351,5beta-androstane-17beta-ol-3-one +train_WT_idx002352,train,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MAEKPKLHYSNIRGRMESIRWLLAAAGVEFEEKFIKSAEDLDKLRNDGYLMFQQVPMVEIDGMKLVQTRAILNYIASKYNLYGKDIKEKALIDMYIEGIADLGEMILLLPFSQPEEQDAKLALIQEKTKNRYFPAFEKVLKSHGQDYLVGNKLSRADIHLVELLYYVEELDSSLISSFPLLKALKTRISNLPTVKKFLQPGSPRKPPMDEKSLEESRKIFRF,train_WT_idx002352,glycolaldehyde +train_WT_idx002356,train,O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1,MADLKQLMDNEVLMAFTSYATIILAKMMFLSSATAFQRLTNKVFANPEDCAGFGKGENAKKFLRTDEKVERVRRAHLNDLENIVPFLGIGLLYSLSGPDLSTALIHFRIFVGARIYHTIAYLTPLPQPNRGLAFFVGYGVTLSMAYRLLRSRLYL,train_WT_idx002356,"9alpha,11beta-prostaglandin f2" 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+train_WT_idx002617,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSFDDLHKATERAVIQAVDQICDDFEVTPEKLDELTAYFIEQMEKGLAPPKEGHTLASDKGLPMIPAFVTGSPNGTERGVLLAADLGGTNFRICSVNLHGDHTFSMEQMKSKIPDDLLDDENVTSDDLFGFLARRTLAFMKKYHPDELAKGKDAKPMKLGFTFSYPVDQTSLNSGTLIRWTKGFRIADTVGKDVVQLYQEQLSAQGMPMIKVVALTNDTVGTYLSHCYTSDNTDSMTSGEISEPVIGCIFGTGTNGCYMEEINKITKLPQELRDKLIKEGKTHMIINVEWGSFDNELKHLPTTKYDVVIDQKLSTNPGFHLFEKRVSGMFLGEVLRNILVDLHSQGLLLQQYRSKEQLPRHLTTPFQLSSEVLSHIEIDDSTGLRETELSLLQSLRLPTTPTERVQIQKLVRAISRRSAYLAAVPLAAILIKTNALNKRYHGEVEIGCDGSVVEYYPGFRSMLRHALALSPLGAEGERKVHLKIAKDGSGVGAALCALVA,train_WT_idx002617,2-hydroxyoctanoate +train_WT_idx002618,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSALPQLYIQCNPLLDVSAPVDDAFLEKYKVQKTSACLMEEIHKGIFEELEQHPNVTYVPGGSGLNTARVAQWIAQAPKSSLFNYVGCASDDKYGKILKEAAEKNGVNMHLEYTTKAPTGSCAVCISGKDRSLVANLSAANLLSADHMHSSDVVETLKGCQLYYLTGFTLTIDVNYVLQVAEAARASGGQFMMNLSAPFVLQYFTESFNKAAPYLDVIFGNEVEAKALADAMKWNPASTHNLAKKAAMELPYSGTRDRIVDFTQGSQPTVYATRSGKTGSVTVQPIAHDIIVDLNGAGDAFVGGFLAAYAMSCSIQRCCEVGNYAAGVIIQHNGCTYPEKPSISP,train_WT_idx002618,2-hydroxyhexanoate +train_WT_idx002619,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,MSALPQLYIQCNPLLDVSAPVDDAFLEKYKVQKTSACLMEEIHKGIFEELEQHPNVTYVPGGSGLNTARVAQWIAQAPKSSLFNYVGCASDDKYGKILKEAAEKNGVNMHLEYTTKAPTGSCAVCISGKDRSLVANLSAANLLSADHMHSSDVVETLKGCQLYYLTGFTLTIDVNYVLQVAEAARASGGQFMMNLSAPFVLQYFTESFNKAAPYLDVIFGNEVEAKALADAMKWNPASTHNLAKKAAMELPYSGTRDRIVDFTQGSQPTVYATRSGKTGSVTVQPIAHDIIVDLNGAGDAFVGGFLAAYAMSCSIQRCCEVGNYAAGVIIQHNGCTYPEKPSISP,train_WT_idx002619,methyl (s)-mandelate +train_WT_idx002621,train,O=C(CO)CO,MTYLFNQPSSFARELTEGFVAAHADKVRQVPGGVVRSTRSREGGVAIVVGGGSGHYPAFAGLVGQGLAHGAAMGNLFASPSAQQICSVARAAHNGGGVLLTFGNYAGDVLHFGQAKARLNAEGIPCELLAVTDDISSAPLNEWQKRRGVAGDLMVFKAVSAAAEAGYDLAAVLEVAERANQRTRSLGVAFSGCTLPGAEHPLFTVPEGMMAVGMGIHGEPGIRDVPISTADELAELLVSSLLKEVPHGITTLSGQRISVVLNGLGGVKYEELFVVYRRVSQLLVEQGLTVVEPEVGELVTSFNMAGLSLTLFWLDEELERFWRAPADAPAFRKGSMSPGEPLAERTFVAELEVIPNATAASKAAAHCVAAALNAARDIVLANVTELGRIDAIAGDGDHGIGMERGVIAAADKATEMLERQAGAGTLLQRAADAWADQAGGTSGAIWGVALNALGTVLGDEQRPDGRRVADGVRQAKESVMHFGKAKPGDKTLVDALIPFSLALTQRVETGMSLPEAWQQAAQCAQQAADDTAQLLPKIGRARPLAEKSLGTPDAGAISLAMILDAVSAVLNSDTTSTSSHQTATQAESER,train_WT_idx002621,hydroquinone +train_WT_idx002622,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MASYPCHQHASAFDQAARSRGHSNRRTALRPRRQQEATEVRLEQKMPTLLRVYIDGPHGMGKTTTTQLLVALGSRDDIVYVPEPMTYWQVLGASETIANIYTTQHRLDQGEISAGDAAVVMTSAQITMGMPYAVTDAVLAPHIGGEAGSSHAPPPALTLIFDRHPIAALLCYPAARYLMGSMTPQAVLAFVALIPPTLPGTNIVLGALPEDRHIDRLAKRQRPGERLDLAMLAAIRRVYGLLANTVRYLQGGGSWREDWGQLSGTAVPPQGAEPQSNAGPRPHIGDTLFTLFRAPELLAPNGDLYNVFAWALDVLAKRLRPMHVFILDYDQSPAGCRDALLQLTSGMVQTHVTTPGSIPTICDLARTFAREMGEAN,train_WT_idx002622,guaiacol +train_WT_idx002623,train,N=c1nc(O)c2ncn(COC(CO)CO)c2[nH]1,MASYPCHQHASAFDQAARSRGHSNRRTALRPRRQQEATEVRLEQKMPTLLRVYIDGPHGMGKTTTTQLLVALGSRDDIVYVPEPMTYWQVLGASETIANIYTTQHRLDQGEISAGDAAVVMTSAQITMGMPYAVTDAVLAPHIGGEAGSSHAPPPALTLIFDRHPIAALLCYPAARYLMGSMTPQAVLAFVALIPPTLPGTNIVLGALPEDRHIDRLAKRQRPGERLDLAMLAAIRRVYGLLANTVRYLQGGGSWREDWGQLSGTAVPPQGAEPQSNAGPRPHIGDTLFTLFRAPELLAPNGDLYNVFAWALDVLAKRLRPMHVFILDYDQSPAGCRDALLQLTSGMVQTHVTTPGSIPTICDLARTFAREMGEAN,train_WT_idx002623,syringaldazine +train_WT_idx002624,train,Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O,MASYPCHQHASAFDQAARSRGHSNRRTALRPRRQQEATEVRLEQKMPTLLRVYIDGPHGMGKTTTTQLLVALGSRDDIVYVPEPMTYWQVLGASETIANIYTTQHRLDQGEISAGDAAVVMTSAQITMGMPYAVTDAVLAPHIGGEAGSSHAPPPALTLIFDRHPIAALLCYPAARYLMGSMTPQAVLAFVALIPPTLPGTNIVLGALPEDRHIDRLAKRQRPGERLDLAMLAAIRRVYGLLANTVRYLQGGGSWREDWGQLSGTAVPPQGAEPQSNAGPRPHIGDTLFTLFRAPELLAPNGDLYNVFAWALDVLAKRLRPMHVFILDYDQSPAGCRDALLQLTSGMVQTHVTTPGSIPTICDLARTFAREMGEAN,train_WT_idx002624,dopamine +train_WT_idx002625,train,Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O,MAGFPGKEAGPPGGWRKCQEDESPENERHENFYAEIDDFAPSVLTPTGSDSGAGEEDDDGLYQVPTHWPPLMAPTGLSGERVPCRTQAAVTSNTGNSPGSRHTSCPFTLPRGAQPPAPAHQKPTAPTPKPRSRECGPSKTPDPFSWFRKTSCTEGGADSTSRSFMYQKGFEEGLAGLGLDDKSDCESEDESNFRRPSSHSALKQKNGGKGKPSGLFEHLAAHGREFSKLSKHAAQLKRLSGSVMNVLNLDDAQDTRQAKAQRKESMRVPIVTHLTNHVPVIKPACSLFLEGAPGVGKTTMLNHLKAVFGDLTIVVPEPMRYWTHVYENAIKAMHKNVTRARHGREDTSAEVLACQMKFTTPFRVLASRKRSLLVTESGARSVAPLDCWILHDRHLLSASVVFPLMLLRSQLLSYSDFIQVLATFTADPGDTIVWMKLNVEENMRRLKKRGRKHESGLDAGYLKSVNDAYHAVYCAWLLTQYFAPEDIVKVCAGLTTITTVCHQSHTPIIRSGVAEKLYKNSIFSVLKEVIQPFRADAVLLEVCLAFTRTLAYLQFVLVDLSEFQDDLPGCWTEIYMQALKNPAIRSQFFDWAGLSKVISDFERGNRD,train_WT_idx002625,catechol +train_WT_idx002626,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MYETYHSGWIECITGSMFSGKSEELIRRLRRGIYAKQKVVVFKPAIDDRYHKEKVVSHNGNAIEAINISKASEIMTHDLTNVDVIGIDEVQFFDDEIVSIVEKLSADGHRVIVAGLDMDFRGEPFEPMPKLMAVSEQVTKLQAVCAVCGSSSSRTQRLINGKPAKIDDPIILVGANESYEPRCRAHHIVAPSDNNKEEL,train_WT_idx002626,"2,6-dimethoxyphenol" +train_WT_idx002628,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MASYPGHQHASAFDQAARSRGHSNRRTALRPRRQQEATEVRPEQKMPTLLRVYIDGPHGMGKTTTTQLLVALGSRDDIVYVPEPMTYWRVLGASETIANIYTTQHRLDQGEISAGDAAVVMTSAQITIGMPYAVTDAVLAPHIGGEAGSSHAPPPALTLIFDRHPIAALLCYPAARYLMGSMTPQAVLAFVALIPPTLPGTNIVLGALPEDRHIDRLAKRQRPGERLDLAMLAAIRRVYGLLANTVRYLQGGGSWREDWGQLSGTAVPPQGAEPQSNAGPRPHIGDTLFTLFRAPELLAPNGDLYNVFAWALDVLAKRLRPMHVFILDYDQSPAGCRDALLQLTSGMIQTHVTTPGSIPTICDLARTFAREMGEAN,train_WT_idx002628,"1,2,3-trihydroxybenzene" +train_WT_idx002629,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MASYPCHQHASAFDQAARSRGHSNRRTALRPRRQQEATEVRLEQKMPTLLRVYIDGPHGMGKTTTTQLLVALGSRDDIVYVPEPMTYWQVLGASETIANIYTTQHRLDQGEISAGDAAVVMTSAQITMGMPYAVTDAVLAPHVGGEAGSSHAPPPALTLIFDRHPIAALLCYPAARYLMGSMTPQAVLAFVALIPPTLPGTNIVLGALPEDRHIDRLAKRQRPGERLDLAMLAAIRRVYGLLANTVRYLQGGGSWWEDWGQLSGTAVPPQGAEPQSNAGPRPHIGDTLFTLFRAPELLAPNGDLYNVFAWALDVLAKRLRPMHVFILDYDQSPAGCRDALLQLTSGMVQTHVTTPGSIPTICDLARTFAREMGEAN,train_WT_idx002629,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002630,train,N=c1nc(O)c2ncn(COC(CO)CO)c2[nH]1,MASYPGHQHASAFDQAARSRGHSNRRTALRPRRQQEATEVRPEQKMPTLLRVYIDGPHGMGKTTTTQLLVALGSRDDIVYVPEPMTYWRVLGASETIANIYTTQHRLDQGEISAGDAAVVMTSAQITIGMPYAVTDAVLAPHIGGEAGSSHAPPPALTLIFDRHPIAALLCYPAARYLMGSMTPQAVLAFVALIPPTLPGTNIVLGALPEDRHIDRLAKRQRPGERLDLAMLAAIRRVYGLLANTVRYLQGGGSWREDWGQLSGTAVPPQGAEPQSNAGPRPHIGDTLFTLFRAPELLAPNGDLYNVFAWALDVLAKRLRPMHVFILDYDQSPAGCRDALLQLTSGMIQTHVTTPGSIPTICDLARTFAREMGEAN,train_WT_idx002630,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002632,train,Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O,MIVTQIAGKIQVIFGPMFSGKTTELIRRIKRFNFANKKCLLIKYSKDTRYNDNIDKSFLVTHDKQNYQAFPCSILEDVKEQAQNYDVIGIDEGQFFPDVVQFSEDLANQGKTVIIAALDGTFQRKPFQSVIDLVSKAEYITKLTAVCMVCYNEAAFSKRIVESDDIELIGGIDKYISVCRGCYNSDQNEGNSTKPSKTARHSHSQSAPSVAPLAVNINPDDHLNNDY,train_WT_idx002632,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002633,train,[Mg+2],MNGGHIQLIIGPMFSGKSTELIRRVRRYQIAQYKCVTIKYSNDNRYGTGLWTHDKNNFEALEATKLCDVLESITDFSVIGIDEGQFFPDIVEFCERMANEGKIVIVAALDGTFQRKPFNNILNLIPLSEMVVKLTAVCMKCFKEASFSKRLGEETEIEIIGGNDMYQSVCRKCYIDS,train_WT_idx002633,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002634,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSAMREKGDIIIGIDAGTSVLKAVAFDFSGRQIESAAVRNTYVTGDHGAVTQSLAQTWQDCARALRDLGAKLPGLAQRTAAIAVTGQGDGTWLVGKDNRPVGDAWIWLDARAASTVTRLAAGPMNRARFEATGTGLNTCQQGAQMAHMDTIAPELLDNAEAALHCKDWLYLNLTGVRATDPSEASFTFGNFRTRQYDDVVIEALGLQKRRNLLPEIIDGSQSQHPLSAEAAAATGLLAGTPVSLGYVDMAMTALGAGVCGGTAGAGCSTIGSTGVHMRAKPVADIHLNKEGTGYVIALPIPGIVTQVQTNMGATINIDWILQVAADLMSTPEKPVSLGDLIPRLDDWFNASRPGAILYHPYISEAGERGPFVNANARAGFIGLSSRDRFPELVRSVVEGLGMATRDCYAAMGEMPAELRITGGAARSKALRGTLSAAVNAPVRVSAREEAGAAGAAMMAAVAIGAYPAMDDCIAEWVEPLLGASEAPDAARAHQYEELFVAYREARLALAPVWDKLASGK,train_WT_idx002634,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002635,train,N[C@@H](CO)C(=O)O,MNHIHEHLKLVPVDKIDLHETFEPLRLEKTKSSIEADDFIRHPILVTAMQHGRYMVIDGVHRYTSLKALGCKKVPVQEIHETQYSISTWQHKVPFGVWWETLQQEHRLPWTTETRQEAPFITMCHGDTEQYLYTKDLGEAHFQVWEKVVASYSGCCSVERIAQGTYPCLSQQDVLMKYQPLSYKEIEAVVHKGETVPAGVTRFNISGRCLNLQVPLALLKQDDDVEQLRNWKQFLADKFANMRCYTEKVYLVEQ,train_WT_idx002635,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002637,train,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MVIMEGFKIAMKVIDEIDKKIKPLIGWEKADEVVKIGADGTPTKRIDVIAENMAINILEKFSGGILISEEIGLKVVGDELEYIFILDPIDGTYNALKSIPIYSTSIAVAKIKGEDKKLIRENINNIDWIKSFIANKYTINDLYVGIVKNLATGDLYYAIKGEGSFLEKDGEKIKIETKNIKDLKEASVGLFVYGLSNDLLEFLKERKVRRVRLFGSMALEMCYVVSGALDAYINVNENSRLCDIAGAYVICREGNAIVTNKNGKPLNMKLHLMERTSLIVSNKYLHKKLIALFGNRWIIKPVKFGIVVREDKEEAINLAIEICKYLKDKNIPFCVEDFLRERVGGDKFDISAISHIIAIGGDGTILRASRLVNGETIPIIAVNMGKVGFLAEFCKDEVFEIIDKVIYGEYEIEKRSKLSCKIIKDNRVIKTPSALNEMVVITKNPAKILEFDVYVNDTLVENVRADGIIVSTPTGSTAYSLSAGGPIVEPNVDCFIISPICPFKLSSRPLVISASNRIKLKLKLEKPALLVIDGSVEYEINKDDELIFEKSDSYAYFVKGQSFYNKLSRCLGIK,train_WT_idx002637,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002639,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MAVFRSGLLVLTTPLASLAPRLASILTSAARLVNHTLYVHLQPGMSLEGPAQPQSSPVQATFEVLDFITHLYAGADVHRHLDVRILLTNIRTKSTFLPPLPTSVQNLAHPPEVVLTDFQTLDGSQYNPVKQQLVRYATSCYSCCPRLASVLLYSDYGIGEVPVEPLDVPLPSTIRPASPVAGSPKQPVRGYYRGAVGGTFDRLHNAHKVLLSVACILAQEQLVVGVADKDLLKSKLLPELLQPYTERVEHLSEFLVDIKPSLTFDVIPLLDPYGPAGSDPSLEFLVVSEETYRGGMAINRFRLENDLEELALYQIQLLKDLRHTENEEDKVSSSSFRQRMLGNLLRPPYERPELPTCLYVIGLTGISGSGKSSIAQRLKGLGAFVIDSDHLGHRAYAPGGPAYQPVVEAFGTDILHKDGIINRKVLGSRVFGNKKQLKILTDIMWPIIAKLAREEMDRAVAEGKRVCVIDAAVLLEAGWQNLVHEVWTAVIPETEAVRRIVERDGLSEAAAQSRLQSQMSGQQLVEQSHVVLSTLWEPHITQRQVEKAWALLQKRIPKTHQALD,train_WT_idx002639,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002640,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSMSNSLKKLSSCVLIDLDGTLINTDGVVGDILRKYLCKYGKQWDGRESLKIVGKTPVEAATTIVEDYELPCKVDEFNSEFYPLFSAQMDKIKSLPGANRLIRHLKCHGVPVALASNSSRANIESKISYHEGWKECFSVIVGSDEVSKGKPSPDIFLEAAKRLKKDPADCLVIEDSVPGVMAGKAAGTKVIAVPSLPKQTHLYTSADEVINSLLDIRLEKWGLPPFQDWIENTLPIDPWHIGGPVIKGFGRGSKVLGIPTANLSTKDYADELVEHPSGVYFGWAGLAKRGVFKMVMSIGWNPYFNNKEKTIEPWLLHDFTEDFYGEELRLIIVGYIRPEANFSSLESLIAKIHEDREVAEKALDLPSYAKFKGDPYLTK,train_WT_idx002640,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002641,train,[Mg+2],MSMSNSLKKLSSCVLIDLDGTLINTDGVVGDILRKYLCKYGKQWDGRESLKIVGKTPVEAATTIVEDYELPCKVDEFNSEFYPLFSAQMDKIKSLPGANRLIRHLKCHGVPVALASNSSRANIESKISYHEGWKECFSVIVGSDEVSKGKPSPDIFLEAAKRLKKDPADCLVIEDSVPGVMAGKAAGTKVIAVPSLPKQTHLYTSADEVINSLLDIRLEKWGLPPFQDWIENTLPIDPWHIGGPVIKGFGRGSKVLGIPTANLSTKDYADELVEHPSGVYFGWAGLAKRGVFKMVMSIGWNPYFNNKEKTIEPWLLHDFTEDFYGEELRLIIVGYIRPEANFSSLESLIAKIHEDREVAEKALDLPSYAKFKGDPYLTK,train_WT_idx002641,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002642,train,O=CC(O)CO,MSQFFFNQRTHLVSDVIDGAIIASPWNNLARLESDPAIRIVVRRDLNKNNVAVISGGGSGHEPAHVGFIGKGMLTAAVCGDVFASPSVDAVLTAIQAVTGEAGCLLIVKNYTGDRLNFGLAAEKARRLGYNVEMLIVGDDISLPDNKHPRGIAGTILVHKIAGYFAERGYNLATVLREAQYAASNTFSLGVALSSCHLPQETDAAPRHHPGHAELGMGIHGEPGASVIDTQNSAQVVNLMVDKLLAALPETGRLAVMINNLGGVSVAEMAIITRELASSPLHSRIDWLIGPASLVTALDMKGFSLTAIVLEESIEKALLTEVETSNWPTPVPPREITCVVSSHASARVEFQPSANALVAGIVELVTATLSDLETHLNALDAKVGDGDTGSTFAAAAREIASLLHRQQLPLNNLATLFALIGERLTVVMGGSSGVLMSIFFTAAGQKLEQGANVVEALNTGLAQMKFYGGADEGDRTMIDALQPALTSLLAQPKNLQAAFDAAQAGAERTCLSSKANAGRASYLSSESLLGNMDPGAQRLAMVFKALAESELG,train_WT_idx002642,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002643,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSQFFFNQRTHLVSDVIDGAIIASPWNNLARLESDPAIRIVVRRDLNKNNVAVISGGGSGHEPAHVGFIGKGMLTAAVCGDVFASPSVDAVLTAIQAVTGEAGCLLIVKNYTGDRLNFGLAAEKARRLGYNVEMLIVGDDISLPDNKHPRGIAGTILVHKIAGYFAERGYNLATVLREAQYAASNTFSLGVALSSCHLPQETDAAPRHHPGHAELGMGIHGEPGASVIDTQNSAQVVNLMVDKLLAALPETGRLAVMINNLGGVSVAEMAIITRELASSPLHSRIDWLIGPASLVTALDMKGFSLTAIVLEESIEKALLTEVETSNWPTPVPPREITCVVSSHASARVEFQPSANALVAGIVELVTATLSDLETHLNALDAKVGDGDTGSTFAAAAREIASLLHRQQLPLNNLATLFALIGERLTVVMGGSSGVLMSIFFTAAGQKLEQGANVVEALNTGLAQMKFYGGADEGDRTMIDALQPALTSLLAQPKNLQAAFDAAQAGAERTCLSSKANAGRASYLSSESLLGNMDPGAQRLAMVFKALAESELG,train_WT_idx002643,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002644,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MEEKQILCVGLVVLDVISLVDKYPKEDSEIRCLSQRWQRGGNASNSCTVLSLLGAPCAFMGSMAPGHVADFLVADFRRRGVDVSQVAWQSKGDTPSSCCIINNSNGNRTIVLHDTSLPDVSATDFEKVDLTQFKWIHIEGRNASEQVKMLQRIDAHNTRQPPEQKIRVSVEVEKPREELFQLFGYGDVVFVSKDVAKHLGFQSAEEALRGLYGRVRKGAVLVCAWAEEGADALGPDGKLLHSDAFPPPRVVDTLGAGDTFNASVIFSLSQGRSVQEALRFGCQVAGKKCGLQGFDGIV,train_WT_idx002644,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002645,train,OC1OC[C@@H](O)[C@@H](O)[C@H]1O,MEEKQILCVGLVVLDVISLVDKYPKEDSEIRCLSQRWQRGGNASNSCTVLSLLGAPCAFMGSMAPGHVADFLVADFRRRGVDVSQVAWQSKGDTPSSCCIINNSNGNRTIVLHDTSLPDVSATDFEKVDLTQFKWIHIEGRNASEQVKMLQRIDAHNTRQPPEQKIRVSVEVEKPREELFQLFGYGDVVFVSKDVAKHLGFQSAEEALRGLYGRVRKGAVLVCAWAEEGADALGPDGKLLHSDAFPPPRVVDTLGAGDTFNASVIFSLSQGRSVQEALRFGCQVAGKKCGLQGFDGIV,train_WT_idx002645,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002646,train,OCC1(O)OC[C@H](O)[C@@H](O)[C@@H]1O,MEEKQILCVGLVVLDVISLVDKYPKEDSEIRCLSQRWQRGGNASNSCTVLSLLGAPCAFMGSMAPGHVADFLVADFRRRGVDVSQVAWQSKGDTPSSCCIINNSNGNRTIVLHDTSLPDVSATDFEKVDLTQFKWIHIEGRNASEQVKMLQRIDAHNTRQPPEQKIRVSVEVEKPREELFQLFGYGDVVFVSKDVAKHLGFQSAEEALRGLYGRVRKGAVLVCAWAEEGADALGPDGKLLHSDAFPPPRVVDTLGAGDTFNASVIFSLSQGRSVQEALRFGCQVAGKKCGLQGFDGIV,train_WT_idx002646,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002647,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKTKFCTGGEAEPSPLGLLLSCGSGSAAPAPGVGQQRDAASDLESKQLGGQQPPLALPPPPPLPLPLPLPQPPPPQPPADEQPEPRTRRRAYLWCKEFLPGAWRGLREDEFHISVIRGGLSNMLFQCSLPDTTATLGDEPRKVLLRLYGAILQMRSCNKEGSEQAQKENEFQGAEAMVLESVMFAILAERSLGPKLYGIFPQGRLEQFIPSRRLDTEELSLPDISAEIAEKMATFHGMKMPFNKEPKWLFGTMEKYLKEVLRIKFTEESRIKKLHKLLSYNLPLELENLRSLLESTPSPVVFCHNDCQEGNILLLEGRENSEKQKLMLIDFEYSSYNYRGFDIGNHFCEWMYDYSYEKYPFFRANIRKYPTKKQQLHFISSYLPAFQNDFENLSTEEKSIIKEEMLLEVNRFALASHFLWGLWSIVQAKISSIEFGYMDYAQARFDAYFHQKRKLGV,train_WT_idx002647,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002648,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKVGIDAGGTLIKIVQEQDNQRTFKTELTKNIDQVVEWLNQQQIEKLCLTGGNAGVIAENINIPAQIFVEFDAASQGLGILLKEQGHDLADYIFANVGTGTSLHYFDGQSQRRVGGIGTGGGMIQGLGYLLSQITDYKQLTDMAQHGDRNTIDLKVRHIYKDTEPPIPGDLTAANFGHVLHHLDADFTPSNKLAAVIGVVGEVVTTMAITVAREFKTENIVYIGSSFHNNALLRKVVEDYTVLRGCKPYYVENGAFSGAIGALYLEK,train_WT_idx002648,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002649,train,CC(C)(CO)[C@@H](O)C(O)=NCCC(=O)[O-],MYLLVDVGNTHSVFSITEDGKTFRRWRLSTGVFQTEDELFSHLHPLLGDAMREIKGIGVASVVPTQNTVIERFSQKYFHISPIWVKAKNGCVKWNVKNPSEVGADRVANVVAFVKEYGKNGIIIDMGTATTVDLVVNGSYEGGAILPGFFMMVHSLFRGTAKLPLVEVKPADFVVGKDTEENIRLGVVNGSVYALEGIIGRIKEVYGDLPVVLTGGQSKIVKDMIKHEIFDEDLTIKGVYHFCFGD,train_WT_idx002649,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002650,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MLLVIDVGNTNTVLGVYHDGKLEYHWRIETSRHKTEDEFGMILRSLFDHSGLMFEQIDGIIISSVVPPIMFALERMCTKYFHIEPQIVGPGMKTGLNIKYDNPKEVGADRIVNAVAAIHLYGNPLIVVDFGTATTYCYIDENKQYMGGAIAPGITISTEALYSRAAKLPRIEITRPDNIIGKNTVSAMQSGILFGYVGQVEGIVKRMKWQAKQEPKVIATGGLAPLIANESDCIDIVDPFLTLKGLELIYERNRVGSV,train_WT_idx002650,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002652,train,CCCCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)CO,MKVGIDAGGTLIKIVQEQDNQRTFKTELTKNIDQVVEWLNQQQIEKLCLTGGNAGVIAENINIPAQIFVEFDAASQGLGILLKEQGHDLADYIFANVGTGTSLHYFDGQSQRRVGGIGTGGGMIQGLGYLLSQITDYKQLTDMAQHGDRNTIDLKVRHIYKDTEPPIPGDLTAANFGHVLHHLDADFTPSNKLAAVIGVVGEVVTTMAITVAREFKTENIVYIGSSFHNNALLRKVVEDYTVLRGCKPYYVENGAFSGAIGALYLEK,train_WT_idx002652,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002653,train,CC(C)(CO)[C@@H](O)C(O)=NCCC(=O)[O-],MSRLSEPSPYVEFDRRQWRALRMSTPLALTEEELVGLRGLGEQIDLLEVEEVYLPLARLIHLQVAARQRLFAATAEFLGEPQQNPDRPVPFIIGVAGSVAVGKSTTARVLQALLARWDHHPRVDLVTTDGFLYPNAELQRRNLMHRKGFPESYNRRALMRFVTSVKSGSDYACAPVYSHLHYDIIPGAEQVVRHPDILILEGLNVLQTGPTLMVSDLFDFSLYVDARIEDIEQWYVSRFLAMRTTAFADPESHFHHYAAFSDSQAVVAAREIWRTINRPNLVENILPTRPRATLVLRKDADHSINRLRLRKL,train_WT_idx002653,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002654,train,CC(C)(CO)[C@@H](O)C(O)=NCCC(=O)[O-],MSIKEQTLMTPYLQFDRNQWAALRDSVPMTLSEDEIARLKGINEDLSLEEVAEIYLPLSRLLNFYISSNLRRQAVLEQFLGTNGQRIPYIISIAGSVAVGKSTTARVLQALLSRWPEHRRVELITTDGFLHPNQVLKERGLMKKKGFPESYDMHRLVKFVSDLKSGVPNVTAPVYSHLIYDVIPDGDKTVVQPDILILEGLNVLQSGMDYPHDPHHVFVSDFVDFSIYVDAPEDLLQTWYINRFLKFREGAFTDPDSYFHNYAKLTKEEAIKTAMTLWKEINWLNLKQNILPTRERASLILTKSANHAVEEVRLRK,train_WT_idx002654,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002655,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSIKEQTLMTPYLQFDRNQWAALRDSVPMTLSEDEIARLKGINEDLSLEEVAEIYLPLSRLLNFYISSNLRRQAVLEQFLGTNGQRIPYIISIAGSVAVGKSTTARVLQALLSRWPEHRRVELITTDGFLHPNQVLKERGLMKKKGFPESYDMHRLVKFVSDLKSGVPNVTAPVYSHLIYDVIPDGDKTVVQPDILILEGLNVLQSGMDYPHDPHHVFVSDFVDFSIYVDAPEDLLQTWYINRFLKFREGAFTDPDSYFHNYAKLTKEEAIKTAMTLWKEINWLNLKQNILPTRERASLILTKSANHAVEEVRLRK,train_WT_idx002655,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002656,train,Cc1ncc(CO)c(C=O)c1O,MSMHKALTIAGSDSSGGAGIQADLKTFQEKNVYGMTALTVIVAMDPNNSWNHQVFPIDTDTIRAQLATITDGIGVDAMKTGMLPTVDIIELAAKTIKEKQLKNVVIDPVMVCKGANEVLYPEHAQALREQLAPLATVITPNLFEASQLSGMDELKTVDDMIEAAKKIHALGAQYVVITGGGKLKHEKAVDVLYDGETAEVLESEMIDTPYTHGAGCTFSAAVTAELAKGAEVKEAIYAAKEFITAAIKESFPLNQYVGPTKHSALRLNQQS,train_WT_idx002656,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002657,train,N[C@@H](CCO)C(=O)O,MKVRVKAPCTSANLGVGFDVFGLCLKEPYDVIEVEAIDDKEIIIEVDDKNIPTDPDKNVAGIVAKKMIDDFNIGKGVKITIKKGVKAGSGLGSSAASSAGTAYAINELFKLNLDKLKLVDYASYGELASSGAKHADNVAPAIFGGFTMVTNYEPLEVLHIPIDFKLDILIAIPNISINTKEAREILPKAVGLKDLVNNVGKACGMVYALYNKDKSLFGRYMMSDKVIEPVRGKLIPNYFKIKEEVKDKVYGITISGSGPSIIAFPKEEFIDEVENILRDYYENTIRTEVGKGVEVV,train_WT_idx002657,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002658,train,N[C@@H](CCO)C(=O)O,MVKVYAPASSANMSVGFDVLGAAVTPVDGALLGDVVTVEAAETFSLNNLGRFADKLPSEPRENIVYQCWERFCQELGKQIPVAMTLEKNMPIGSGLGSSACSVVAALMAMNEHCGKPLNDTRLLALMGELEGRISGSIHYDNVAPCFLGGMQLMIEENDIISQQVPGFDEWLWVLAYPGIKVSTAEARAILPAQYRRQDCIAHGRHLAGFIHACYSRQPELAAKLMKDVIAEPYRERLLPGFRQARQAVAEIGAVASGISGSGPTLFALCDKPETAQRVADWLGKNYLQNQEGFVHICRLDTAGARVLEN,train_WT_idx002658,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002659,train,N[C@H](CCO)C(=O)O,MVKVYAPASSANMSVGFDVLGAAVTPVDGALLGDVVTVEAAETFSLNNLGRFADKLPSEPRENIVYQCWERFCQELGKQIPVAMTLEKNMPIGSGLGSSACSVVAALMAMNEHCGKPLNDTRLLALMGELEGRISGSIHYDNVAPCFLGGMQLMIEENDIISQQVPGFDEWLWVLAYPGIKVSTAEARAILPAQYRRQDCIAHGRHLAGFIHACYSRQPELAAKLMKDVIAEPYRERLLPGFRQARQAVAEIGAVASGISGSGPTLFALCDKPETAQRVADWLGKNYLQNQEGFVHICRLDTAGARVLEN,train_WT_idx002659,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002661,train,CCOC(=O)[C@@H](N)CCO,MVKVYAPASSANMSVGFDVLGAAVTPVDGALLGDVVTVEAAETFSLNNLGRFADKLPSEPRENIVYQCWERFCQELGKQIPVAMTLEKNMPIGSGLGSSACSVVAALMAMNEHCGKPLNDTRLLALMGELEGRISGSIHYDNVAPCFLGGMQLMIEENDIISQQVPGFDEWLWVLAYPGIKVSTAEARAILPAQYRRQDCIAHGRHLAGFIHACYSRQPELAAKLMKDVIAEPYRERLLPGFRQARQAVAEIGAVASGISGSGPTLFALCDKPETAQRVADWLGKNYLQNQEGFVHICRLDTAGARVLEN,train_WT_idx002661,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002662,train,CC(C)OC(=O)[C@@H](N)CCO,MVKVYAPASSANMSVGFDVLGAAVTPVDGALLGDVVTVEAAETFSLNNLGRFADKLPSEPRENIVYQCWERFCQELGKQIPVAMTLEKNMPIGSGLGSSACSVVAALMAMNEHCGKPLNDTRLLALMGELEGRISGSIHYDNVAPCFLGGMQLMIEENDIISQQVPGFDEWLWVLAYPGIKVSTAEARAILPAQYRRQDCIAHGRHLAGFIHACYSRQPELAAKLMKDVIAEPYRERLLPGFRQARQAVAEIGAVASGISGSGPTLFALCDKPETAQRVADWLGKNYLQNQEGFVHICRLDTAGARVLEN,train_WT_idx002662,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002664,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MVKVYAPASSANMSVGFDVLGAAVTPVDGALLGDVVTVEAAETFSLNNLGRFADKLPSEPRENIVYQCWERFCQELGKQIPVAMTLEKNMPIGSGLGSSACSVVAALMAMNEHCGKPLNDTRLLALMGELEGRISGSIHYDNVAPCFLGGMQLMIEENDIISQQVPGFDEWLWVLAYPGIKVSTAEARAILPAQYRRQDCIAHGRHLAGFIHACYSRQPELAAKLMKDVIAEPYRERLLPGFRQARQAVAEIGAVASGISGSGPTLFALCDKPETAQRVADWLGKNYLQNQEGFVHICRLDTAGARVLEN,train_WT_idx002664,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002665,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSIQENISSLQLRSWVSKSQRDLAKSILIGAPGGPAGYLRRASVAQLTQELGTAFFQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSIIATIGPASRSVERLKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESFAGSPLSYRPVAIALDTKGPEIRTGILQGGPESEVELVKGSQVLVTVDPAFRTRGNANTVWVDYPNIVRVVPVGGRIYIDDGLISLVVQKIGPEGLVTQVENGGVLGSRKGVNLPGAQVDLPGLSEQDVRDLRFGVEHGVDIVFASFVRKASDVAAVRAALGPEGHGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGIEIPAEKVFLAQKMMIGRCNLAGKPVVCATQMLESMITKPRPTRAETSDVANAVLDGADCIMLSGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELRRAAPLSRDPTEVTAIGAVEAAFKCCAAAIIVLTTTGRSAQLLSRYRPRAAVIAVTRSAQAARQVHLCRGVFPLLYREPPEAIWADDVDRRVQFGIESGKLRGFLRVGDLVIVVTGWRPGSGYTNIMRVLSIS,train_WT_idx002665,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002666,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSIQENISSLQLRSWVSKSQRDLAKSILIGAPGGPAGYLRRASVAQLTQELGTAFFQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSIIATIGPASRSVERLKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESFAGSPLSYRPVAIALDTKGPEIRTGILQGGPESEVELVKGSQVLVTVDPAFRTRGNANTVWVDYPNIVRVVPVGGRIYIDDGLISLVVQKIGPEGLVTQVENGGVLGSRKGVNLPGAQVDLPGLSEQDVRDLRFGVEHGVDIVFASFVRKASDVAAVRAALGPEGHGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGIEIPAEKVFLAQKMMIGRCNLAGKPVVCATQMLESMITKPRPTRAETSDVANAVLDGADCIMLSGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELRRAAPLSRDPTEVTAIGAVEAAFKCCAAAIIVLTTTGRSAQLLSRYRPRAAVIAVTRSAQAARQVHLCRGVFPLLYREPPEAIWADDVDRRVQFGIESGKLRGFLRVGDLVIVVTGWRPGSGYTNIMRVLSIS,train_WT_idx002666,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002667,train,O=P(O)(O)OC[C@H]1O[C@@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O,MSIQENISSLQLRSWVSKSQRDLAKSILIGAPGGPAGYLRRASVAQLTQELGTAFFQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSIIATIGPASRSVERLKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESFAGSPLSYRPVAIALDTKGPEIRTGILQGGPESEVELVKGSQVLVTVDPAFRTRGNANTVWVDYPNIVRVVPVGGRIYIDDGLISLVVQKIGPEGLVTQVENGGVLGSRKGVNLPGAQVDLPGLSEQDVRDLRFGVEHGVDIVFASFVRKASDVAAVRAALGPEGHGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGIEIPAEKVFLAQKMMIGRCNLAGKPVVCATQMLESMITKPRPTRAETSDVANAVLDGADCIMLSGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELRRAAPLSRDPTEVTAIGAVEAAFKCCAAAIIVLTTTGRSAQLLSRYRPRAAVIAVTRSAQAARQVHLCRGVFPLLYREPPEAIWADDVDRRVQFGIESGKLRGFLRVGDLVIVVTGWRPGSGYTNIMRVLSIS,train_WT_idx002667,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002668,train,C=C(OP(=O)(O)O)C(=O)O,MSRLERLTSLNVVAGSDLRRTSIIGTIGPKTNNPETLVALRKAGLNIVRMNFSHGSYEYHKSVIDNARKSEELYPGRPLAIALDTKGPEIRTGTTTNDVDYPIPPNHEMIFTTDDKYAKACDDKIMYVDYKNITKVISAGRIIYVDDGVLSFQVLEVVDDKTLKVKALNAGKICSHKGVNLPGTDVDLPALSEKDKEDLRFGVKNGVHMVFASFIRTANDVLTIREVLGEQGKDVKIIVKIENQQGVNNFDEILKVTDGVMVARGDLGIEIPAPEVLAVQKKLIAKSNLAGKPVICATQMLESMTYNPRPTRAEVSDVGNAILDGADCVMLSGETAKGNYPINAVTTMAETAVIAEQAIAYLPNYDDMRNCTPKPTSTTETVAASAVAAVFEQKAKAIIVLSTSGTTPRLVSKYRPNCPIILVTRCPRAARFSHLYRGVFPFVFEKEPVSDWTDDVEARINFGIEKAKEFGILKKGDTYVSIQGFKAGAGHSNTLQVSTV,train_WT_idx002668,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002670,train,O=P(O)(O)OC[C@H]1O[C@@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O,MKKTKIVCTIGPKTESEEMLAKMLDAGMNVMRLNFSHGDYAEHGQRIQNLRNVMSKTGKTAAILLDTKGPEIRTMKLEGGNDVSLKAGQTFTFTTDKSVIGNSEMVAVTYEGFTTDLSVGNTVLVDDGLIGMEVTAIEGNKVICKVLNNGDLGENKGVNLPGVSIALPALAEKDKQDLIFGCEQGVDFVAASFIRKRSDVIEIREHLKAHGGENIHIISKIENQEGLNNFDEILEASDGIMVARGDLGVEIPVEEVIFAQKMMIEKCIRARKVVITATQMLDSMIKNPRPTRAEAGDVANAILDGTDAVMLSGESAKGKYPLEAVSIMATICERTDRVMNSRLEFNNDNRKLRITEAVCRGAVETAEKLDAPLIVVATQGGKSARAVRKYFPDATILALTTNEKTAHQLVLSKGVVPQLVKEITSTDDFYRLGKELALQSGLAHKGDVVVMVSGALVPSGTTNTASVHVL,train_WT_idx002670,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002671,train,O=P(O)(O)OC[C@H]1O[C@@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O,MSRLERLTSLNVVAGSDLRRTSIIGTIGPKTNNPETLVALRKAGLNIVRMNFSHGSYEYHKSVIDNARKSEELYPGRPLAIALDTKGPEIRTGTTTNDVDYPIPPNHEMIFTTDDKYAKACDDKIMYVDYKNITKVISAGRIIYVDDGVLSFQVLEVVDDKTLKVKALNAGKICSHKGVNLPGTDVDLPALSEKDKEDLRFGVKNGVHMVFASFIRTANDVLTIREVLGEQGKDVKIIVKIENQQGVNNFDEILKVTDGVMVARGDLGIEIPAPEVLAVQKKLIAKSNLAGKPVICATQMLESMTYNPRPTRAEVSDVGNAILDGADCVMLSGETAKGNYPINAVTTMAETAVIAEQAIAYLPNYDDMRNCTPKPTSTTETVAASAVAAVFEQKAKAIIVLSTSGTTPRLVSKYRPNCPIILVTRCPRAARFSHLYRGVFPFVFEKEPVSDWTDDVEARINFGIEKAKEFGILKKGDTYVSIQGFKAGAGHSNTLQVSTV,train_WT_idx002671,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002672,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSRLERLTSLNVVAGSDLRRTSIIGTIGPKTNNPETLVALRKAGLNIVRMNFSHGSYEYHKSVIDNARKSEELYPGRPLAIALDTKGPEIRTGTTTNDVDYPIPPNHEMIFTTDDKYAKACDDKIMYVDYKNITKVISAGRIIYVDDGVLSFQVLEVVDDKTLKVKALNAGKICSHKGVNLPGTDVDLPALSEKDKEDLRFGVKNGVHMVFASFIRTANDVLTIREVLGEQGKDVKIIVKIENQQGVNNFDEILKVTDGVMVARGDLGIEIPAPEVLAVQKKLIAKSNLAGKPVICATQMLESMTYNPRPTRAEVSDVGNAILDGADCVMLSGETAKGNYPINAVTTMAETAVIAEQAIAYLPNYDDMRNCTPKPTSTTETVAASAVAAVFEQKAKAIIVLSTSGTTPRLVSKYRPNCPIILVTRCPRAARFSHLYRGVFPFVFEKEPVSDWTDDVEARINFGIEKAKEFGILKKGDTYVSIQGFKAGAGHSNTLQVSTV,train_WT_idx002672,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002673,train,[Mg+2],MDPNSTVSGDGQATAAIEHRSFARIGFLGNPSDVYFGRTISLTIGNFWASVKLEPSEHLVIKPHPFHDLVQFTSLDHLLNRLQNEGYYGGVRLLMAICKVFRNYCKENDIQLHQANFSLSYDTNIPRQTGLSGSSAIVSAALNCLLDFYNVRHLIKVQVRPNIVLSAEKELGIVAGLQDRVAQVYGGLVHMDFSKEHMDKLGHGIYTPMDISLLPPLHLIYAENPSDSGKVHSMVRQRWLDGDEFIISSMKEVGSLAEEGRTALLNKDHSKLVELMNLNFDIRRRMFGDECLGAMNIEMVEVARRVGAASKFTGSGGAVVVFCPEGPSQVKLLEEECRKAGFTLQPVKIAPSCLNDSDIQTL,train_WT_idx002673,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002674,train,Cc1ncc(CO)c(=N)[nH]1,MSMHKALTIAGSDSSGGAGIQADLKTFQEKNVYGMTALTVIVAMDPNNSWNHQVFPIDTDTIRAQLATITDGIGVDAMKTGMLPTVDIIELAAKTIKEKQLKNVVIDPVMVCKGANEVLYPEHAQALREQLAPLATVITPNLFEASQLSGMDELKTVDDMIEAAKKIHALGAQYVVITGGGKLKHEKAVDVLYDGETAEVLESEMIDTPYTHGAGCTFSAAVTAELAKGAEVKEAIYAAKEFITAAIKESFPLNQYVGPTKHSALRLNQQS,train_WT_idx002674,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" 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acid)" +train_WT_idx002686,train,O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1,MEGKAYALASGTIINAIATGKGSAFGLDLKVYAKVKLIDDGKNKIEGKVLDNPNIKPNLIVRCVKNTLDYFGLNYSAYVETKTEIPIKSGLSSSSATSNAVVLATFDALGEKIDDELILNLGIKSSFDEKLTVTGAYDDATASYYGGITITDNIERKILKRDKMRDDLNVLILIPNLEKNVDVNRMKLIKDYVEIAFNEAINGNYFKALFLNGILYASALNFPTNIAIDALDAGAITAGLSGTGPSYIAMVEDENVEKVKEKLNRYGKVILTKPNNDGASIY,train_WT_idx002686,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002687,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MTEPIFMVGARGCGKTTVGRELARALGYEFVDTDIFMQHTSGMTVADVVAAEGWPGFRRRESEALQAVATPNRVVATGGGMVLLEQNRQFMRAHGTVVYLFAPAEELALRLQASPQAHQRPTLTGRPIAEEMEAVLREREALYQDVAHYVVDATQPPAAIVCELMQTMRLPAA,train_WT_idx002687,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" 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+train_WT_idx002694,train,O=P([O-])([O-])[O-],MSLSALHKYRLQYKPVLPKHIADIDNITIEEGAKTQSAVNQKELSELFKHTYGLPICNIVAGKNADIHRVIRCGFILSGGPAAGGHNVVAGLFDGLMKGNKENKLYGFRCGAGGILSNDYIEITAELVDKHRNTGGFDLVGSGRTKIETEEQFATAFKHITALKLNAMVVVGGDDSNTNAALLAEYFAAHGSDCVFVGVPKTIDGDLKNQYIETSFGFDTACKTYSELIGNIQRDAISSRKYWHFIKVMGRSASHIALEAALETQPTYCIISEEVEDKKMTVSQIASEIADIVIERHKKGLNFGVVLIPEGLVEFIPEVKALIKELNNLLAHKKEEYSKITEFSAQKAFVCENISESCAATFKNLPDNIAKQLLLDRDPHGNVNVSAIETESFVSGIVKAEIVKRGIKVPFTPVHHFFGYEGRCAFPSNFDSTYCYALGYTAFILLALKKTGQICCISGLQKPAEEWICGGVPLTIMMNMEQRNGEMKPVIKKALVEIEGKPFKFYQSKRAQWASAEDFVFPGAIQYFGPSEVCDQPTKTLLLEQN,train_WT_idx002694,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002695,train,O=P([O-])([O-])[O-],MSVKRRDHILIPKNPDAPLPSLKIEEVGECTIDNIYASPEPFVNGMTMKLSAVKNHGIERDSGEVELAGPMEKIFYNPETTKVAIVTCGGLCPGLNNVIRGLVLNLYNRYHVNNIFGLRWGYEGLVPELSEVQRLTPEIVSDIHQKGGSILGTSRGAQSPEVMAQFLIDNNFNILFTLGGDGTLRGANAINKELRRRKVPITVVGIPKTIDNDICYTDSTFGFQTAVGLSQEAINAVHSEAKSAKNGIGIVRLMGRDAGFIALYASLANGDANLVLIPEIDIPITQICEFVGKRIMSKGHVVIVVAEGALQNQKPKDLDLGTDKSGNILHWDSINYLRDSITKYLKSIGIEEHTIKFVDPSYMIRSAPCSAADAHFCMCLANAAVHVAMAGKTGLVICHHHNNFVSVPIDRTSYYIKRVNTDGPLYTMMTAIEKPK,train_WT_idx002695,syringaldazine +train_WT_idx002696,train,O=P([O-])([O-])OP(=O)([O-])[O-],MSVKRRDHILIPKNPDAPLPSLKIEEVGECTIDNIYASPEPFVNGMTMKLSAVKNHGIERDSGEVELAGPMEKIFYNPETTKVAIVTCGGLCPGLNNVIRGLVLNLYNRYHVNNIFGLRWGYEGLVPELSEVQRLTPEIVSDIHQKGGSILGTSRGAQSPEVMAQFLIDNNFNILFTLGGDGTLRGANAINKELRRRKVPITVVGIPKTIDNDICYTDSTFGFQTAVGLSQEAINAVHSEAKSAKNGIGIVRLMGRDAGFIALYASLANGDANLVLIPEIDIPITQICEFVGKRIMSKGHVVIVVAEGALQNQKPKDLDLGTDKSGNILHWDSINYLRDSITKYLKSIGIEEHTIKFVDPSYMIRSAPCSAADAHFCMCLANAAVHVAMAGKTGLVICHHHNNFVSVPIDRTSYYIKRVNTDGPLYTMMTAIEKPK,train_WT_idx002696,syringaldazine +train_WT_idx002698,train,O=P([O-])([O-])OP(=O)([O-])[O-],MNTSLFKQERQKYIPKLPNILKKDFNNISLVYGENTEAIQDRQALKEFFKNTYGLPIISFTEGESSLSFSKALNIGIILSGGPAPGGHNVISGVFDAIKKFNPNSKLFGFKGGPLGLLENDKIELTESLINSYRNTGGFDIVSSGRTKIETEEHYNKALFVAKENNLNAIIIIGGDDSNTNAAILAEYFKKNGENIQVIGVPKTIDADLRNDHIEISFGFDSATKIYSELIGNLCRDAMSTKKYWHFVKLMGRSASHVALECALKTHPNICIVSEEVLAKKKTLSEIIDEMVSVILKRSLNGDNFGVVIVPEGLIEFIPEVKSLMLELCDIFDKNEGEFKGLNIEKMKEIFVAKLSDYMKGVYLSLPLFIQFELIKSILERDPHGNFNVSRVPTEKLFIEMIQSRLNDMKKRGEYKGSFTPVDHFFGYEGRSAFPSNFDSDYCYSLGYNAVVLILNGLTGYMSCIKNLNLKPTDWIAGGVPLTMLMNMEERYGEKKPVIKKALVDLEGRPFKEFVKNRDKWALNNLYLYPGPVQYFGSSEIVDEITETLKLELLK,train_WT_idx002698,syringaldazine +train_WT_idx002700,train,CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO,MDPAGGPRGVLPRPCRVLVLLNPRGGKGKALQLFRSHVQPLLAEAEISFTLMLTERRNHARELVRSEELGRWDALVVMSGDGLMHEVVNGLMERPDWETAIQKPLCSLPAGSGNALAASLNHYAGYEQVTNEDLLTNCTLLLCRRLLSPMNLLSLHTASGLRLFSVLSLAWGFIADVDLESEKYRRLGEMRFTLGTFLRLAALRTYRGRLAYLPVGRVGSKTPASPVVVQQGPVDAHLVPLEEPVPSHWTVVPDEDFVLVLALLHSHLGSEMFAAPMGRCAAGVMHLFYVRAGVSRAMLLRLFLAMEKGRHMEYECPYLVYVPVVAFRLEPKDGKGVFAVDGELMVSEAVQGQVHPNYFWMVSGCVEPPPSWKPQQMPPPEEPL,train_WT_idx002700,syringaldazine +train_WT_idx002702,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MAKMRISPELKKLIEKYRCVKDTEGMSPAKVYKLVGENENLYLKMTDSRYKGTTYDVEREKDMMLWLEGKLPVPKVLHFERHDGWSNLLMSEADGVLCSEEYEDEQSPEKIIELYAECIRLFHSIDISDCPYTNSLDSRLAELDYLLNNDLADVDCENWEEDTPFKDPRELYDFLKTEKPEEELVFSHGDLGDSNIFVKDGKVSGFIDLGRSGRADKWYDIAFCVRSIREDIGEEQYVELFFDLLGIKPDWEKIKYYILLDELF,train_WT_idx002702,syringaldazine 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acid)" +train_WT_idx002739,train,Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)nc1O,MSLSNKLTLDKLDVKGKRVVMRVDFNVPMKNNQITNNQRIKAAVPSIKFCLDNGAKSVVLMSHLGRPDGVPMPDKYSLEPVAVELKSLLGKDVLFLKDCVGPEVEKACANPAAGSVILLENLRFHVEEEGKGKDASGNKVKAEPAKIEAFRASLSKLGDVYVNDAFGTAHRAHSSMVGVNLPQKAGGFLMKKELNYFAKALESPERPFLAILGGAKVADKIQLINNMLDKVNEMIIGGGMAFTFLKVLNNMEIGTSLFDEEGAKIVKDLMSKAEKNGVKITLPVDFVTADKFDENAKTGQATVASGIPAGWMGLDCGPESSKKYAEAVTRAKQIVWNGPVGVFEWEAFARGTKALMDEVVKATSRGCITIIGGGDTATCCAKWNTEDKVSHVSTGGGASLELLEGKVLPGVDALSNI,train_WT_idx002739,"2,6-dimethoxyphenol" 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+train_WT_idx002762,train,C[C@@H](O)[C@H](N)C(=O)O,MPMDFQPTSSHSNWVVQKFGGTSVGKFPVQIVDDIVKHYSKPDGPNNNVAVVCSARSSYTKAEGTTSRLLKCCDLASQESEFQDIIEVIRQDHIDNADRFILNPALQAKLVDDTNKELELVKKYLNASKVLGEVSSRTVDLVMSCGEKLSCLFMTALCNDRGCKAKYVDLSHIVPSDFSASALDNSFYTFLVQALKEKLAPFVSAKERIVPVFTGFFGLVPTGLLNGVGRGYTDLCAALIAVAVNADELQVWKEVDGIFTADPRKVPEARLLDSVTPEEASELTYYGSEVIHPFTMEQVIRAKIPIRIKNVQNPLGNGTIIYPDNVAKKGESTPPHPPENLSSSFYEKRKRGATAITTKNDIFVINIHSNKKTLSHGFLAQIFTILDKYKLVVDLISTSEVHVSMALPIPDADSLKSLRQAEEKLRILGSVDITKKLSIVSLVGKHMKQYIGIAGTMFTTLAEEGINIEMISQGANEINISCVINESDSIKALQCIHAKLLSERTNTSNQFEHAIDERLEQLKRLGI,train_WT_idx002762,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002763,train,N[C@@H](CC(=O)O)C(=O)O,MRVLKFGGTSVANAERFLRVADILESNARQGQVATVLSAPAKITNHLVAMIEKTISGQDALPNISDAERIFAELLTGLAAAQPGFPLAQLKTFVDQEFAQIKHVLHGISLLGQCPDSINAALICRGEKMSIAIMAGVLEARGHNVTVIDPVEKLLAVGHYLESTVDIAESTRRIAASRIPADHMVLMAGFTAGNEKGELVVLGRNGSDYSAAVLAACLRADCCEIWTDVDGVYTCDPRQVPDARLLKSMSYQEAMELSYFGAKVLHPRTITPIAQFQIPCLIKNTGNPQAPGTLIGASRDEDELPVKGISNLNNMAMFSVSGPGMKGMVGMAARVFAAMSRARISVVLITQSSSEYSISFCVPQSDCVRAERAMQEEFYLELKEGLLEPLAVTERLAIISVVGDGMRTLRGISAKFFAALARANINIVAIAQGSSERSISVVVNNDDATTGVRVTHQMLFNTDQVIEVFVIGVGGVGGALLEQLKRQQSWLKNKHIDLRVCGVANSKALLTNVHGLNLENWQEELAQAKEPFNLGRLIRLVKEYHLLNPVIVDCTSSQAVADQYADFLREGFHVVTPNKKANTSSMDYYHQLRYAAEKSRRKFLYDTNVGAGLPVIENLQNLLNAGDELMKFSGILSGSLSYIFGKLDEGMSFSEATTLAREMGYTEPDPRDDLSGMDVARKLLILARETGRELELADIEIEPVLPAEFNAEGDVAAFMANLSQLDDLFAARVAKARDEGKVLRYVGNIDEDGVCRVKIAEVDGNDPLFKVKNGENALAFYSHYYQPLPLVLRGYGAGNDVTAAGVFADLLRTLSWKLGV,train_WT_idx002763,guaiacol +train_WT_idx002764,train,N[C@@H](CC(=O)O)C(=O)O,MSEIVVSKFGGTSVADFDAMNRSADIVLSDANVRLVVLSASAGITNLLVALAEGLEPGERFEKLDAIRNIQFAILERLRYPNVIREEIERLLENITVLAEAAALATSPALTDELVSHGELMSTLLFVEILRERDVQAQWFDVRKVMRTNDRFGRAEPDIAALAELAALQLLPRLNEGLVITQGFIGSENKGRTTTLGRGGSDYTAALLAEALHASRVDIWTDVPGIYTTDPRVVSAAKRIDEIAFAEAAEMATFGAKVLHPATLLPAVRSDIPVFVGSSKDPRAGGTLVCNKTENPPLFRALALRRNQTLLTLHSLNMLHSRGFLAEVFGILARHNISVDLITTSEVSVALTLDTTGSTSTGDTLLTQSLLMELSALCRVEVEEGLALVALIGNDLSKACGVGKEVFGVLEPFNIRMICYGASSHNLCFLVPGEDAEQVVQKLHSNLFE,train_WT_idx002764,"2,6-dimethoxyphenol" +train_WT_idx002765,train,N[C@@H](CC(=O)O)C(=O)O,MATLKPSFTVSPPNSNPIRFGSFPPQCFLRVPKPRRLILPRFRKTTGGGGGLIRCELPDFHLSATATTVSGVSTVNLVDQVQIPKGEMWSVHKFGGTCVGNSQRIRNVAEVIINDNSERKLVVVSAMSKVTDMMYDLIRKAQSRDDSYLSALEAVLEKHRLTARDLLDGDDLASFLSHLHNDISNLKAMLRAIYIAGHASESFSDFVAGHGELWSAQMLSYVVRKTGLECKWMDTRDVLIVNPTSSNQVDPDFGESEKRLDKWFSLNPSKIIIATGFIASTPQNIPTTLKRDGSDFSAAIMGALLRARQVTIWTDVDGVYSADPRKVNEAVILQTLSYQEAWEMSYFGANVLHPRTIIPVMRYNIPIVIRNIFNLSAPGTIICQPPEDDYDLKLTTPVKGFATIDNLALINVEGTGMAGVPGTASDIFGCVKDVGANVIMISQASSEHSVCFAVPEKEVNAVSEALRSRFSEALQAGRLSQIEVIPNCSILAAVGQKMASTPGVSCTLFSALAKANINVRAISQGCSEYNVTVVIKREDSVKALRAVHSRFFLSRTTLAMGIVGPGLIGATLLDQLRDQAAVLKQEFNIDLRVLGITGSKKMLLSDIGIDLSRWRELLNEKGTEADLDKFTQQVHGNHFIPNSVVVDCTADSAIASRYYDWLRKGIHVITPNKKANSGPLDQYLKLRDLQRKSYTHYFYEATVGAGLPIISTLRGLLETGDKILRIEGICSGTLSYLFNNFVGDRSFSEVVTEAKNAGFTEPDPRDDLSGTDVARKVIILARESGLKLDLADLPIRSLVPEPLKGCTSVEEFMEKLPQYDGDLAKERLDAENSGEVLRYVGVVDAVNQKGTVELRRYKKEHPFAQLAGSDNIIAFTTTRYKDHPLIVRGPGAGAQVTAGGIFSDILRLASYLGAPS,train_WT_idx002765,catechol 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+train_WT_idx002767,train,N[C@@H](CC(=O)O)C(=O)O,MAATRVRCCHSNAAFTRLPLTRHRNSPTLPISLNRVDFPTLKKLSLPIGDGSSIRKVSGSGSRNIVRAVLEEKKTEAITEVDEKGITCVMKFGGSSVASAERMKEVADLILTFPEESPVIVLSAMGKTTNNLLLAGEKAVSCGVSNASEIEELSIIKELHIRTVKELNIDPSVILTYLEELEQLLKGIAMMKELTLRTRDYLVSFGECLSTRIFAAYLNTIGVKARQYDAFEIGFITTDDFTNGDILEATYPAVAKRLYDDWMHDPAVPIVTGFLGKGWKTGAVTTLGRGGSDLTATTIGKALGLKEIQVWKDVDGVLTCDPTIYKRATPVPYLTFDEAAELAYFGAQVLHPQSMRPAREGEIPVRVKNSYNPKAPGTIITKTRDMTKSILTSIVLKRNVTMLDIASTRMLGQVGFLAKVFSIFEELGISVDVVATSEVSISLTLDPSKLWSRELIQQELDHVVEELEKIAVVNLLKGRAIISLIGNVQHSSLILERAFHVLYTKGVNVQMISQGASKVNISFIVNEAEAEGCVQALHKSFFESGDLSELLIQPRLGNGSPVRTLQVEN,train_WT_idx002767,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002768,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSEIVVSKFGGTSVADFDAMNRSADIVLSDANVRLVVLSASAGITNLLVALAEGLEPGERFEKLDAIRNIQFAILERLRYPNVIREEIERLLENITVLAEAAALATSPALTDELVSHGELMSTLLFVEILRERDVQAQWFDVRKVMRTNDRFGRAEPDIAALAELAALQLLPRLNEGLVITQGFIGSENKGRTTTLGRGGSDYTAALLAEALHASRVDIWTDVPGIYTTDPRVVSAAKRIDEIAFAEAAEMATFGAKVLHPATLLPAVRSDIPVFVGSSKDPRAGGTLVCNKTENPPLFRALALRRNQTLLTLHSLNMLHSRGFLAEVFGILARHNISVDLITTSEVSVALTLDTTGSTSTGDTLLTQSLLMELSALCRVEVEEGLALVALIGNDLSKACGVGKEVFGVLEPFNIRMICYGASSHNLCFLVPGEDAEQVVQKLHSNLFE,train_WT_idx002768,"2,6-dimethoxyphenol" +train_WT_idx002771,train,CN(CC(=O)O)C(=N)N,MPFGNTHNKFKLNYKPEEEYPDLSKHNNHMAKVLTLELYKKLRDKETPSGFTVDDVIQTGVDNPGHPFIMTVGCVAGDEESYEVFKELFDPIISDRHGGYKPTDKHKTDLNHENLKGGDDLDPNYVLSSRVRTGRSIKGYTLPPHCSRGERRAVEKLSVEALNSLTGEFKGKYYPLKSMTEKEQQQLIDDHFLFDKPVSPLLLASGMARDWPDARGIWHNDNKSFLVWVNEEDHLRVISMEKGGNMKEVFRRFCVGLQKIEEIFKKAGHPFMWNQHLGYVLTCPSNLGTGLRGGVHVKLAHLSKHPKFEEILTRLRLQKRGTGGVDTAAVGSVFDVSNADRLGSSEVEQVQLVVDGVKLMVEMEKKLEKGQSIDDMIPAQK,train_WT_idx002771,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002772,train,CN(CC(=O)O)C(=N)NP(=O)(O)O,MPFGNTHNKFKLNYKPEEEYPDLSKHNNHMAKVLTLELYKKLRDKETPSGFTVDDVIQTGVDNPGHPFIMTVGCVAGDEESYEVFKELFDPIISDRHGGYKPTDKHKTDLNHENLKGGDDLDPNYVLSSRVRTGRSIKGYTLPPHCSRGERRAVEKLSVEALNSLTGEFKGKYYPLKSMTEKEQQQLIDDHFLFDKPVSPLLLASGMARDWPDARGIWHNDNKSFLVWVNEEDHLRVISMEKGGNMKEVFRRFCVGLQKIEEIFKKAGHPFMWNQHLGYVLTCPSNLGTGLRGGVHVKLAHLSKHPKFEEILTRLRLQKRGTGGVDTAAVGSVFDVSNADRLGSSEVEQVQLVVDGVKLMVEMEKKLEKGQSIDDMIPAQK,train_WT_idx002772,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002773,train,O=C([O-])C(=O)[O-],MISGILASPGIAFGKALLLKEDEIVIDRKKISADQVDQEVERFLSGRAKASAQLETIKTKAGETFGEEKEAIFEGHIMLLEDEELEQEIIALIKDKHMTADAAAHEVIEGQASALEELDDEYLKERAADVRDIGKRLLRNILGLKIIDLSAIQDEVILVAADLTPSETAQLNLKKVLGFITDAGGRTSHTSIMARSLELPAIVGTGSVTSQVKNDDYLILDAVNNQVYVNPTNEVIDKMRAVQEQVASEKAELAKLKDLPAITLDGHQVEVCANIGTVRDVEGAERNGAEGVGLYRTEFLFMDRDALPTEEEQFAAYKAVAEACGSQAVIVRTMDIGGDKELPYMNFPKEENPFLGWRAIRIAMDRREILRDQLRAILRASAFGKLRIMFPMIISVEEVRALRKEIEIYKQELRDEGKAFDESIEIGVMVETPAAATIARHLAKEVDFFSIGTNDLTQYTLAVDRGNDMISHLYQPMSPSVLNLIKQVIDASHAEGKWTGMCGELAGDERATLLLLGMGLDEFSMSAISIPRIKKIIRNTNFEDAKVLAEQALAQPTTDELMTLVNKFIEEKTIC,train_WT_idx002773,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002774,train,C=C(OP(=O)(O)O)C(=O)O,MISGILASPGIAFGKALLLKEDEIVIDRKKISADQVDQEVERFLSGRAKASAQLETIKTKAGETFGEEKEAIFEGHIMLLEDEELEQEIIALIKDKHMTADAAAHEVIEGQASALEELDDEYLKERAADVRDIGKRLLRNILGLKIIDLSAIQDEVILVAADLTPSETAQLNLKKVLGFITDAGGRTSHTSIMARSLELPAIVGTGSVTSQVKNDDYLILDAVNNQVYVNPTNEVIDKMRAVQEQVASEKAELAKLKDLPAITLDGHQVEVCANIGTVRDVEGAERNGAEGVGLYRTEFLFMDRDALPTEEEQFAAYKAVAEACGSQAVIVRTMDIGGDKELPYMNFPKEENPFLGWRAIRIAMDRREILRDQLRAILRASAFGKLRIMFPMIISVEEVRALRKEIEIYKQELRDEGKAFDESIEIGVMVETPAAATIARHLAKEVDFFSIGTNDLTQYTLAVDRGNDMISHLYQPMSPSVLNLIKQVIDASHAEGKWTGMCGELAGDERATLLLLGMGLDEFSMSAISIPRIKKIIRNTNFEDAKVLAEQALAQPTTDELMTLVNKFIEEKTIC,train_WT_idx002774,syringaldazine +train_WT_idx002775,train,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MGQEKLYIEKELSWLSFNERVLQEAADKSNPLIERMRFLGIYSNNLDEFYKVRFAELKRRIIISEEQGSNSHSRHLLGKIQSRVLKADQEFDGLYNELLLEMARNQIFLINERQLSVNQQNWLRHYFKQYLRQHITPILINPDTDLVQFLKDDYTYLAVEIIRGDTIRYALLEIPSDKVPRFVNLPPEAPRRRKPMILLDNILRYCLDDIFKGFFDYDALNAYSMKMTRDAEYDLVHEMEASLMELMSSSLKQRLTAEPVRFVYQRDMPNALVEVLREKLTISRYDSIVPGGRYHNFKDFINFPNVGKANLVNKPLPRLRHIWFDKAQFRNGFDAIRERDVLLYYPYHTFEHVLELLRQASFDPSVLAIKINIYRVAKDSRIIDSMIHAAHNGKKVTVVVELQARFDEEANIHWAKRLTEAGVHVIFSAPGLKIHAKLFLISRKENGEVVRYAHIGTGNFNEKTARLYTDYSLLTADARITNEVRRVFNFIENPYRPVTFDYLMVSPQNSRRLLYEMVDREIANAQQGLPSGITLKLNNLVDKGLVDRLYAASSSGVPVNLLVRGMCSLIPNLEGISDNIRAISIVDRYLEHDRVYIFENGGDKKVYLSSADWMTRNIDYRIEVATPLLDPRLKQRVLDIIDILFSDTVKARYIDKELSNRYVPRGNRRKVRAQLAIYDYIKSLEQPE,train_WT_idx002775,syringaldazine +train_WT_idx002776,train,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,MKPLVVFVLGGPGAGKGTQCARIVEKYGYTHLSAGELLRDERKNPDSQYGELIEKYIKEGKIVPVEITISLLKREMDQTMAANAQKNKFLIDGFPRNQDNLQGWNKTMDGKADVSFVLFFDCNNEICIERCLERGKSSGRSDDNRESLEKRIQTYLQSTKPIIDLYEEMGKVKKIDASKSVDEVFDEVVQIFDKEG,train_WT_idx002776,syringaldazine +train_WT_idx002777,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MMEKSKPNVVFVLGGPGSGKGTQCANIVRDFGWVHLSAGDLLRQEQQSGSKDGEMIATMIKNGEIVPSIVTVKLLKNAIDANQGKNFLVDGFPRNEENNNSWEENMKDFVDTKFVLFFDCPEEVMTQRLLKRGESSGRSDDNIESIKKRFNTFNVQTKLVIDHYNKFDKVKIIPANRDVNEVYNDVENLFKSMGF,train_WT_idx002777,syringaldazine +train_WT_idx002778,train,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MKPLVVFVLGGPGAGKGTQCARIVEKYGYTHLSAGELLRDERKNPDSQYGELIEKYIKEGKIVPVEITISLLKREMDQTMAANAQKNKFLIDGFPRNQDNLQGWNKTMDGKADVSFVLFFDCNNEICIERCLERGKSSGRSDDNRESLEKRIQTYLQSTKPIIDLYEEMGKVKKIDASKSVDEVFDEVVQIFDKEG,train_WT_idx002778,syringaldazine +train_WT_idx002779,train,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]2O)c(O)n1,MKPLVVFVLGGPGAGKGTQCARIVEKYGYTHLSAGELLRDERKNPDSQYGELIEKYIKEGKIVPVEITISLLKREMDQTMAANAQKNKFLIDGFPRNQDNLQGWNKTMDGKADVSFVLFFDCNNEICIERCLERGKSSGRSDDNRESLEKRIQTYLQSTKPIIDLYEEMGKVKKIDASKSVDEVFDEVVQIFDKEG,train_WT_idx002779,"2,6-dimethoxyphenol" +train_WT_idx002780,train,N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(O)n1,MMEKSKPNVVFVLGGPGSGKGTQCANIVRDFGWVHLSAGDLLRQEQQSGSKDGEMIATMIKNGEIVPSIVTVKLLKNAIDANQGKNFLVDGFPRNEENNNSWEENMKDFVDTKFVLFFDCPEEVMTQRLLKRGESSGRSDDNIESIKKRFNTFNVQTKLVIDHYNKFDKVKIIPANRDVNEVYNDVENLFKSMGF,train_WT_idx002780,"2,6-dimethoxyphenol" +train_WT_idx002781,train,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,MKMANPKYKRILIKLSGEALAGERGVGIDIQTVQTIAKEIQEVHSLGIEIALVIGGGNLWRGEPAAEAGMDRVQADYTGMLGTVMNALVMADSLQQVGVDTRVQTAIAMQQVAEPYVRGRALRHLEKGRIVIFGAGIGSPYFSTDTTAALRAAEIEADAILMAKNGVDGVYNADPKKDKTAVKFEELTHRDVINKGLRIMDSTASTLSMDNDIDLVVFNMNQPGNIKRVVFGENIGTTVSNNIEEKE,train_WT_idx002781,"2,6-dimethoxyphenol" +train_WT_idx002782,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKMANPKYKRILIKLSGEALAGERGVGIDIQTVQTIAKEIQEVHSLGIEIALVIGGGNLWRGEPAAEAGMDRVQADYTGMLGTVMNALVMADSLQQVGVDTRVQTAIAMQQVAEPYVRGRALRHLEKGRIVIFGAGIGSPYFSTDTTAALRAAEIEADAILMAKNGVDGVYNADPKKDKTAVKFEELTHRDVINKGLRIMDSTASTLSMDNDIDLVVFNMNQPGNIKRVVFGENIGTTVSNNIEEKE,train_WT_idx002782,"2,6-dimethoxyphenol" +train_WT_idx002783,train,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MTAIAPVITIDGPSGAGKGTLCKAMAEALQWHLLDSGAIYRVLALAALHHHVDVASEDALVPLASHLDVRFVSTNGNLEVILEGEDVSGEIRTQEVANAASQVAAFPRVREALLRRQRAFRELPGLIADGRDMGTVVFPDAPVKIFLDASSEERAHRRMLQLQEKGFSVNFERLLAEIKERDDRDRNRAVAPLVPAADALVLDSTTLSIEQVIEKALQYARQKLALA,train_WT_idx002783,"2,6-dimethoxyphenol" +train_WT_idx002784,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MTAIAPVITIDGPSGAGKGTLCKAMAEALQWHLLDSGAIYRVLALAALHHHVDVASEDALVPLASHLDVRFVSTNGNLEVILEGEDVSGEIRTQEVANAASQVAAFPRVREALLRRQRAFRELPGLIADGRDMGTVVFPDAPVKIFLDASSEERAHRRMLQLQEKGFSVNFERLLAEIKERDDRDRNRAVAPLVPAADALVLDSTTLSIEQVIEKALQYARQKLALA,train_WT_idx002784,"2,6-dimethoxyphenol" +train_WT_idx002785,train,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,MTAIAPVITIDGPSGAGKGTLCKAMAEALQWHLLDSGAIYRVLALAALHHHVDVASEDALVPLASHLDVRFVSTNGNLEVILEGEDVSGEIRTQEVANAASQVAAFPRVREALLRRQRAFRELPGLIADGRDMGTVVFPDAPVKIFLDASSEERAHRRMLQLQEKGFSVNFERLLAEIKERDDRDRNRAVAPLVPAADALVLDSTTLSIEQVIEKALQYARQKLALA,train_WT_idx002785,"2,6-dimethoxyphenol" +train_WT_idx002787,train,N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(O)n1,MSRLSAAVVAIDGPAGTGKSSVSRRLARELGARFLDTGAMYRIVTLAVLRAGADPSDIAAVETIASTVQMSLGYDPDGDSCYLAGEDVSVEIRGDAVTRAVSAVSSVPAVRTRLVELQRTMAEGPGSIVVEGRDIGTVVFPDAPVKIFLTASAETRARRRNAQNVAAGLADDYDGVLADVRRRDHLDSTRAVSPLQAAGDAVIVDTSDMTEAEVVAHLLELVTRRSEAVR,train_WT_idx002787,"2,6-dimethoxyphenol" +train_WT_idx002788,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSRLSAAVVAIDGPAGTGKSSVSRRLARELGARFLDTGAMYRIVTLAVLRAGADPSDIAAVETIASTVQMSLGYDPDGDSCYLAGEDVSVEIRGDAVTRAVSAVSSVPAVRTRLVELQRTMAEGPGSIVVEGRDIGTVVFPDAPVKIFLTASAETRARRRNAQNVAAGLADDYDGVLADVRRRDHLDSTRAVSPLQAAGDAVIVDTSDMTEAEVVAHLLELVTRRSEAVR,train_WT_idx002788,"2,6-dimethoxyphenol" +train_WT_idx002791,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,MEEKLKKTKIIFVVGGPGSGKGTQCEKIVQKYGYTHLSTGDLLRSEVSSGSARGKKLSEIMEKGQLVPLETVLDMLRDAMVAKVNTSKGFLIDGYPREVQQGEEFERRIGQPTLLLYVDAGPETMTQRLLKRGETSGRVDDNEETIKKRLETYYKATEPVIAFYEKRGIVRKVNAEGSVDSVFSQVCTHLDALK,train_WT_idx002791,syringaldazine +train_WT_idx002792,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,MEEKLKKAKIIFVVGGPGSGKGTQCEKIVHKYGYTHLSTGDLLRAEVSSGSARGKKLSEIMEKGQLVPLETVLDMLRDAMVAKADTSKGFLIDGYPRQVQQGEEFERRIAQPTLLLYVDAGPETMQKRLLKRGETSGRVDDNEETIKKRLETYYKATEPVIAFYEKRGIVRKVNAEGSVDNVFSQVCTHLDALK,train_WT_idx002792,syringaldazine +train_WT_idx002793,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,MNLVLMGLPGAGKGTQGERIVEDYGIPHISTGDMFRAAMKEETPLGLEAKSYIDKGELVPDEVTIGIVKERLGKDDCERGFLLDGFPRTVAQAEALEEILEEYGKPIDYVINIEVDKDVLMERLTGRRICSVCGTTYHLVFNPPKTPGICDKDGGELYQRADDNEETVSKRLEVNMKQTQPLLDFYSEKGYLANVNGQQDIQDVYADVKDLLGGLKK,train_WT_idx002793,syringaldazine +train_WT_idx002794,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MNLVLMGLPGAGKGTQGERIVEDYGIPHISTGDMFRAAMKEETPLGLEAKSYIDKGELVPDEVTIGIVKERLGKDDCERGFLLDGFPRTVAQAEALEEILEEYGKPIDYVINIEVDKDVLMERLTGRRICSVCGTTYHLVFNPPKTPGICDKDGGELYQRADDNEETVSKRLEVNMKQTQPLLDFYSEKGYLANVNGQQDIQDVYADVKDLLGGLKK,train_WT_idx002794,syringaldazine +train_WT_idx002795,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,MATGGAAADLEDVQTVDLMSELLRRLKCSQKPDKRLIFIGPPGSGKGTQSPVVKDEYCLCHLSTGDMLRAAVASKTPLGVKAKEAMEKGELVSDDLVVGIIDEAMNKPKCQKGFILDGFPRTVTQAEKLDEMLKRRGTEIDKVLNFAIDDAILEERITGRWIHPSSGRSYHTKFAPPKTPGVDDITGEPLIQRKDDNADVLKSRLAAFHSQTQPVIDYYAKKAVLTNIQAEKAPQEVTSEVKKALS,train_WT_idx002795,syringaldazine +train_WT_idx002797,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MTAQRSTTNPVLEPLVAVHREIYPKADLSILQRAYEVADQRHASQLRQSGDPYITHPLAVANILAELGMDTTTLVAALLHDTVEDTGYTLEALTEEFGEEVGHLVDGVTKLDRVVLGSAAEGETIRKMITAMARDPRVLVIKVADRLHNMRTMRFLPPEKQARKARETLEVIAPLAHRLGMASVKWELEDLSFAILHPKKYEEIVRLVAGRAPSRDTYLAKVRAEIVNTLTASKIKATVEGRPKHYWSIYQKMIVKGRDFDDIHDLVGVRILCDEIRDCYAAVGVVHSLWQPMAGRFKDYIAQPRYGVYQSLHTTVVGPEGKPLEVQIRTRDMHRTAEYGIAAHWRYKEAKGRNGVLHPHAAAEIDDMAWMRQLLDWQREAADPGEFLESLRYDLAVQEIFVFTPKGDVITLPTGSTPVDFAYAVHTEVGHRCIGARVNGRLVALERKLENGEVVEVFTSKAPNAGPSRDWQQFVVSPRAKTKIRQWFAKERREEALETGKDAMAREVRRGGLPLQRLVNGESMAAVARELHYADVSALYTAIGEGHVSAKHVVQRLLAELGGIDQAEEELAERSTPATMPRRPRSTDDVGVSVPGAPGVLTKLAKCCTPVPGDVIMGFVTRGGGVSVHRTDCTNAASLQQQAERIIEVLWAPSPSSVFLVAIQVEALDRHRLLSDVTRALADEKVNILSASVTTSGDRVAISRFTFEMGDPKHLGHLLNAVRNVEGVYDVYRVTSAA,train_WT_idx002797,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002798,train,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MTAQRSTTNPVLEPLVAVHREIYPKADLSILQRAYEVADQRHASQLRQSGDPYITHPLAVANILAELGMDTTTLVAALLHDTVEDTGYTLEALTEEFGEEVGHLVDGVTKLDRVVLGSAAEGETIRKMITAMARDPRVLVIKVADRLHNMRTMRFLPPEKQARKARETLEVIAPLAHRLGMASVKWELEDLSFAILHPKKYEEIVRLVAGRAPSRDTYLAKVRAEIVNTLTASKIKATVEGRPKHYWSIYQKMIVKGRDFDDIHDLVGVRILCDEIRDCYAAVGVVHSLWQPMAGRFKDYIAQPRYGVYQSLHTTVVGPEGKPLEVQIRTRDMHRTAEYGIAAHWRYKEAKGRNGVLHPHAAAEIDDMAWMRQLLDWQREAADPGEFLESLRYDLAVQEIFVFTPKGDVITLPTGSTPVDFAYAVHTEVGHRCIGARVNGRLVALERKLENGEVVEVFTSKAPNAGPSRDWQQFVVSPRAKTKIRQWFAKERREEALETGKDAMAREVRRGGLPLQRLVNGESMAAVARELHYADVSALYTAIGEGHVSAKHVVQRLLAELGGIDQAEEELAERSTPATMPRRPRSTDDVGVSVPGAPGVLTKLAKCCTPVPGDVIMGFVTRGGGVSVHRTDCTNAASLQQQAERIIEVLWAPSPSSVFLVAIQVEALDRHRLLSDVTRALADEKVNILSASVTTSGDRVAISRFTFEMGDPKHLGHLLNAVRNVEGVYDVYRVTSAA,train_WT_idx002798,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002799,train,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5ccc(O)nc5=O)O[C@@H]4COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4CO[P+](=O)O)[C@@H](O)[C@H]3O)c2[nH]1,MTAQRSTTNPVLEPLVAVHREIYPKADLSILQRAYEVADQRHASQLRQSGDPYITHPLAVANILAELGMDTTTLVAALLHDTVEDTGYTLEALTEEFGEEVGHLVDGVTKLDRVVLGSAAEGETIRKMITAMARDPRVLVIKVADRLHNMRTMRFLPPEKQARKARETLEVIAPLAHRLGMASVKWELEDLSFAILHPKKYEEIVRLVAGRAPSRDTYLAKVRAEIVNTLTASKIKATVEGRPKHYWSIYQKMIVKGRDFDDIHDLVGVRILCDEIRDCYAAVGVVHSLWQPMAGRFKDYIAQPRYGVYQSLHTTVVGPEGKPLEVQIRTRDMHRTAEYGIAAHWRYKEAKGRNGVLHPHAAAEIDDMAWMRQLLDWQREAADPGEFLESLRYDLAVQEIFVFTPKGDVITLPTGSTPVDFAYAVHTEVGHRCIGARVNGRLVALERKLENGEVVEVFTSKAPNAGPSRDWQQFVVSPRAKTKIRQWFAKERREEALETGKDAMAREVRRGGLPLQRLVNGESMAAVARELHYADVSALYTAIGEGHVSAKHVVQRLLAELGGIDQAEEELAERSTPATMPRRPRSTDDVGVSVPGAPGVLTKLAKCCTPVPGDVIMGFVTRGGGVSVHRTDCTNAASLQQQAERIIEVLWAPSPSSVFLVAIQVEALDRHRLLSDVTRALADEKVNILSASVTTSGDRVAISRFTFEMGDPKHLGHLLNAVRNVEGVYDVYRVTSAA,train_WT_idx002799,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002801,train,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MKSRIPVVLLACGSFNPITNMHLRMFEVARDHLHQTGMYQVIQGIISPVNDTYGKKDLAASHHRVAMARLALQTSDWIRVDPWESEQAQWMETVKVLRHHHSKLLRSPPQMEGPDHGKALFSTPAAVPELKLLCGADVLKTFQTPNLWKDAHIQEIVEKFGLVCVGRVGHDPKGYIAESPILRMHQHNIHLAKEPVQNEISATYIRRALGQGQSVKYLIPDAVITYIKDHGLYTKGSTWKGKSTQSTEGKTS,train_WT_idx002801,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002802,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MTETTKTHVILLACGSFNPITKGHIQMFERARDYLHKTGRFIVIGGIVSPVHDSYGKQGLVSSRHRLIMCQLAVQNSDWIRVDPWECYQDTWQTTCSVLEHHRDLMKRVTGCILSNVNTPSMTPVIGQPQNETPQPIYQNSNVATKPTAAKILGKVGESLSRICCVRPPVERFTFVDENANLGTVMRYEEIELRILLLCGSDLLESFCIPGLWNEADMEVIVGDFGIVVVPRDAADTDRIMNHSSILRKYKNNIMVVKDDINHPMSVVSSTKSRLALQHGDGHVVDYLSQPVIDYILKSQLYINASG,train_WT_idx002802,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002803,train,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c1,MTETTKTHVILLACGSFNPITKGHIQMFERARDYLHKTGRFIVIGGIVSPVHDSYGKQGLVSSRHRLIMCQLAVQNSDWIRVDPWECYQDTWQTTCSVLEHHRDLMKRVTGCILSNVNTPSMTPVIGQPQNETPQPIYQNSNVATKPTAAKILGKVGESLSRICCVRPPVERFTFVDENANLGTVMRYEEIELRILLLCGSDLLESFCIPGLWNEADMEVIVGDFGIVVVPRDAADTDRIMNHSSILRKYKNNIMVVKDDINHPMSVVSSTKSRLALQHGDGHVVDYLSQPVIDYILKSQLYINASG,train_WT_idx002803,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002804,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MENSEKTEVVLLACGSFNPITNMHLRLFELAKDYMNGTGRYTVVKGIISPVGDAYKKKGLIPAYHRVIMAELATKNSKWVEVDTWESLQKEWKETLKVLRHHQEKLEASDCDHQQNSPTLERPGRKRKWTETQDSSQKKSLEPKTKAVPKVKLLCGADLLESFAVPNLWKSEDITQIVANYGLICVTRAGNDAQKFIYESDVLWKHRSNIHVVNEWIANDISSTKIRRALRRGQSIRYLVPDLVQEYIEKHNLYSSESEDRNAGVILAPLQRNTAEAKT,train_WT_idx002804,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002805,train,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c1,MENSEKTEVVLLACGSFNPITNMHLRLFELAKDYMNGTGRYTVVKGIISPVGDAYKKKGLIPAYHRVIMAELATKNSKWVEVDTWESLQKEWKETLKVLRHHQEKLEASDCDHQQNSPTLERPGRKRKWTETQDSSQKKSLEPKTKAVPKVKLLCGADLLESFAVPNLWKSEDITQIVANYGLICVTRAGNDAQKFIYESDVLWKHRSNIHVVNEWIANDISSTKIRRALRRGQSIRYLVPDLVQEYIEKHNLYSSESEDRNAGVILAPLQRNTAEAKT,train_WT_idx002805,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002806,train,O=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1,MTETTKTHVILLACGSFNPITKGHIQMFERARDYLHKTGRFIVIGGIVSPVHDSYGKQGLVSSRHRLIMCQLAVQNSDWIRVDPWECYQDTWQTTCSVLEHHRDLMKRVTGCILSNVNTPSMTPVIGQPQNETPQPIYQNSNVATKPTAAKILGKVGESLSRICCVRPPVERFTFVDENANLGTVMRYEEIELRILLLCGSDLLESFCIPGLWNEADMEVIVGDFGIVVVPRDAADTDRIMNHSSILRKYKNNIMVVKDDINHPMSVVSSTKSRLALQHGDGHVVDYLSQPVIDYILKSQLYINASG,train_WT_idx002806,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002807,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKSRIPVVLLACGSFNPITNMHLRMFEVARDHLHQTGMYQVIQGIISPVNDTYGKKDLAASHHRVAMARLALQTSDWIRVDPWESEQAQWMETVKVLRHHHSKLLRSPPQMEGPDHGKALFSTPAAVPELKLLCGADVLKTFQTPNLWKDAHIQEIVEKFGLVCVGRVGHDPKGYIAESPILRMHQHNIHLAKEPVQNEISATYIRRALGQGQSVKYLIPDAVITYIKDHGLYTKGSTWKGKSTQSTEGKTS,train_WT_idx002807,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002809,train,O=P([O-])([O-])OP(=O)([O-])[O-],MKSRIPVVLLACGSFNPITNMHLRMFEVARDHLHQTGMYQVIQGIISPVNDTYGKKDLAASHHRVAMARLALQTSDWIRVDPWESEQAQWMETVKVLRHHHSKLLRSPPQMEGPDHGKALFSTPAAVPELKLLCGADVLKTFQTPNLWKDAHIQEIVEKFGLVCVGRVGHDPKGYIAESPILRMHQHNIHLAKEPVQNEISATYIRRALGQGQSVKYLIPDAVITYIKDHGLYTKGSTWKGKSTQSTEGKTS,train_WT_idx002809,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002810,train,O=P([O-])([O-])OP(=O)([O-])[O-],MTETTKTHVILLACGSFNPITKGHIQMFERARDYLHKTGRFIVIGGIVSPVHDSYGKQGLVSSRHRLIMCQLAVQNSDWIRVDPWECYQDTWQTTCSVLEHHRDLMKRVTGCILSNVNTPSMTPVIGQPQNETPQPIYQNSNVATKPTAAKILGKVGESLSRICCVRPPVERFTFVDENANLGTVMRYEEIELRILLLCGSDLLESFCIPGLWNEADMEVIVGDFGIVVVPRDAADTDRIMNHSSILRKYKNNIMVVKDDINHPMSVVSSTKSRLALQHGDGHVVDYLSQPVIDYILKSQLYINASG,train_WT_idx002810,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002811,train,O=P([O-])([O-])OP(=O)([O-])[O-],MENSEKTEVVLLACGSFNPITNMHLRLFELAKDYMNGTGRYTVVKGIISPVGDAYKKKGLIPAYHRVIMAELATKNSKWVEVDTWESLQKEWKETLKVLRHHQEKLEASDCDHQQNSPTLERPGRKRKWTETQDSSQKKSLEPKTKAVPKVKLLCGADLLESFAVPNLWKSEDITQIVANYGLICVTRAGNDAQKFIYESDVLWKHRSNIHVVNEWIANDISSTKIRRALRRGQSIRYLVPDLVQEYIEKHNLYSSESEDRNAGVILAPLQRNTAEAKT,train_WT_idx002811,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002812,train,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c1,MGFTTGREFHPALRMRAKYNAKYLGTKSEREKYFHLAYNKHTQFLRYQEQIMSKTKEKKVGVIFGKFYPVHTGHINMIYEAFSKVDELHVIVCSDTVRDLKLFYDSKMKRMPTVQDRLRWMQQIFKYQKNQIFIHHLVEDGIPSYPNGWQSWSEAVKTLFHEKHFEPSIVFSSEPQDKAPYEKYLGLEVSLVDPDRTFFNVSATKIRTTPFQYWKFIPKEARPFFAKTVAILGGESSGKSVLVNKLAAVFNTTSAWEYGREFVFEKLGGDEQAMQYSDYPQMALGHQRYIDYAVRHSHKIAFIDTDFITTQAFCIQYEGKAHPFLDSMIKEYPFDVTILLKNNTEWVDDGLRSLGSQKQRQQFQQLLKKLLDKYKVPYIEIESPSYLDRYNQVKAVIEKVLNEEEISELQNTTFPIKGTSQ,train_WT_idx002812,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002813,train,O=P(O)(O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,MTQFNPVDHPHRRYNPLTGQWILVSPHRAKRPWQGAQETPAKQVLPAHDPDCFLCAGNVRVTGDKNPDYTGTYVFTNDFAALMSDTPDAPESHDPLMRCQSARGTSRVICFSPDHSKTLPELSVAALTEIVKTWQEQTAELGKTYPWVQVFENKGAAMGCSNPHPHGQIWANSFLPNEAEREDRLQKEYFAEQKSPMLVDYVQRELADGSRTVVETEHWLAVVPYWAAWPFETLLLPKAHVLRITDLTDAQRSDLALALKKLTSRYDNLFQCSFPYSMGWHGAPFNGEENQHWQLHAHFYPPLLRSATVRKFMVGYEMLAETQRDLTAEQAAERLRAVSDIHFRESGV,train_WT_idx002813,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002814,train,O=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1,MKSRIPVVLLACGSFNPITNMHLRMFEVARDHLHQTGMYQVIQGIISPVNDTYGKKDLAASHHRVAMARLALQTSDWIRVDPWESEQAQWMETVKVLRHHHSKLLRSPPQMEGPDHGKALFSTPAAVPELKLLCGADVLKTFQTPNLWKDAHIQEIVEKFGLVCVGRVGHDPKGYIAESPILRMHQHNIHLAKEPVQNEISATYIRRALGQGQSVKYLIPDAVITYIKDHGLYTKGSTWKGKSTQSTEGKTS,train_WT_idx002814,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002815,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MPFPVTTQGSQQTQPPQKHYGITSPISLAAPKETDCLLTQKLVETLKPFGVFEEEEELQRRILILGKLNNLVKEWIREISESKNLPQSVIENVGGKIFTFGSYRLGVHTKGADIDALCVAPRHVDRSDFFTSFYDKLKLQEEVKDLRAVEEAFVPVIKLCFDGIEIDILFARLALQTIPEDLDLRDDSLLKNLDIRCIRSLNGCRVTDEILHLVPNIDNFRLTLRAIKLWAKRHNIYSNILGFLGGVSWAMLVARTCQLYPNAIASTLVHKFFLVFSKWEWPNPVLLKQPEECNLNLPVWDPRVNPSDRYHLMPIITPAYPQQNSTYNVSVSTRMVMVEEFKQGLAITDEILLSKAEWSKLFEAPNFFQKYKHYIVLLASAPTEKQRLEWVGLVESKIRILVGSLEKNEFITLAHVNPQSFPAPKENPDKEEFRTMWVIGLVFKKTENSENLSVDLTYDIQSFTDTVYRQAINSKMFEVDMKIAAMHVKRKQLHQLLPSHVLQKKKKHSTEGVKLTPLNDSSLDLSMDSDNSMSVPSPTSAMKTSPLNSSGSSQGRNSPAPAVTAASVTNIQATEVSLPQINSSESSGGTSSESIPQTATQPAISSPPKPTVSRVVSSTRLVNPPPRPSGNAAAKIPNPIVGVKRTSSPHKEESPKKTKTEEDETSEDANCLALSGHDKTETKEQLDTETSTTQSETIQTATSLLASQKTSSTDLSDIPALPANPIPVIKNSIKLRLNR,train_WT_idx002815,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002817,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MGWDLGTRLFQRQEQRSRLSRIWLEKTRVFLEGSTRTPALPHCLFWLLQVPSTQDPLFPGYGPQCPVDLAGPPCLRPLFGGLGGYWRALQRGREGRTMTSRASELSPGRSVTAGIIIVGDEILKGHTQDTNTFFLCRTLRSLGVQVCRVSVVPDEVATIAAEVTSFSNRFTHVLTAGGIGPTHDDVTFEAVAQAFGDELKPHPKLEAATKALGGEGWEKLSLVPSSARLHYGTDPCTGQPFRFPLVSVRNVYLFPGIPELLRRVLEGMKGLFQNPAVQFHSKELYVAADEASIAPILAEAQAHFGRRLGLGSYPDWGSNYYQVKLTLDSEEEGPLEECLAYLTARLPQGSLVPYMPNAVEQASEAVYKLAESGSSLGKKVAGALQTIETSLAQYSLTQLCVGFNGGKDCTALLHLFHAAVQRKLPDVPNPLQILYIRSISPFPELEQFLQDTIKRYNLQMLEAEGSMKQALGELQARHPQLEAVLMGTRRTDPYSCSLCPFSPTDPGWPAFMRINPLLDWTYRDIWDFLRQLFVPYCILYDRGYTSLGSRENTVRNPALKCLSPGGHPTYRPAYLLENEEEERNSRT,train_WT_idx002817,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002818,train,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MTDTKQLFIEAGQSQLFHNWESLSRKDQEELLSNLEQISSKRSPAKLLEDCQNAIKFSLANSSKDTGVEISPLPPTSYESLIGNSKKENEYWRLGLEAIGKGEVAVILMAGGQGTRLGSSQPKGCYDIGLPSKKSLFQIQAEKLIRLQDMVKDKKVEIPWYIMTSGPTRAATEAYFQEHNYFGLNKEQITFFNQGTLPAFDLTGKHFLMKDPVNLSQSPDGNGGLYRAIKENKLNEDFDRRGIKHVYMYCVDNVLSKIADPVFIGFAIKHGFELATKAVRKRDAHESVGLIATKNEKPCVIEYSEISNELAEAKDKDGLLKLRAGNIVNHYYLVDLLKRDLDQWCENMPYHIAKKKIPAYDSVTGKYTKPTEPNGIKLEQFIFDVFDTVPLNKFGCLEVDRCKEFSPLKNGPGSKNDNPETSRLAYLKLGTSWLEDAGAIVKDGVLVEVSSKLSYAGENLSQFKGKVFDRSGIVLEK,train_WT_idx002818,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002819,train,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MLNNAMSVVILAAGKGTRMYSDLPKVLHTLAGKAMVQHVIDAANELGAAHVHLVYGHGGDLLKQALKDDNLNWVLQAEQLGTGHAMQQAAPFFADDEDILMLYGDVPLISVETLQRLRDAKPQGGIGLLTVKLDDPTGYGRITRENGKVTGIVEHKDATDEQRQIQEINTGILIANGADMKRWLAKLTNNNAQGEYYITDIIALAYQEGREIVAVHPQRLSEVEGVNNRLQLSRLERVYQSEQAEKLLLAGVMLRDPARFDLRGTLTHGRDVEIDTNVIIEGNVTLGHRVKIGTGCVIKNSVIGDDCEISPYTVVEDANLAAACTIGPFARLRPGAELLEGAHVGNFVEMKKARLGKGSKAGHLTYLGDAEIGDNVNIGAGTITCNYDGANKFKTIIGDDVFVGSDTQLVAPVTVGKGATIAAGTTVTRNVGENALAISRVPQTQKEGWRRPVKKK,train_WT_idx002819,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002820,train,CC(O)=N[C@H]1C(OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1O,MLNNAMSVVILAAGKGTRMYSDLPKVLHTLAGKAMVQHVIDAANELGAAHVHLVYGHGGDLLKQALKDDNLNWVLQAEQLGTGHAMQQAAPFFADDEDILMLYGDVPLISVETLQRLRDAKPQGGIGLLTVKLDDPTGYGRITRENGKVTGIVEHKDATDEQRQIQEINTGILIANGADMKRWLAKLTNNNAQGEYYITDIIALAYQEGREIVAVHPQRLSEVEGVNNRLQLSRLERVYQSEQAEKLLLAGVMLRDPARFDLRGTLTHGRDVEIDTNVIIEGNVTLGHRVKIGTGCVIKNSVIGDDCEISPYTVVEDANLAAACTIGPFARLRPGAELLEGAHVGNFVEMKKARLGKGSKAGHLTYLGDAEIGDNVNIGAGTITCNYDGANKFKTIIGDDVFVGSDTQLVAPVTVGKGATIAAGTTVTRNVGENALAISRVPQTQKEGWRRPVKKK,train_WT_idx002820,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002821,train,O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,MLNNAMSVVILAAGKGTRMYSDLPKVLHTLAGKAMVQHVIDAANELGAAHVHLVYGHGGDLLKQALKDDNLNWVLQAEQLGTGHAMQQAAPFFADDEDILMLYGDVPLISVETLQRLRDAKPQGGIGLLTVKLDDPTGYGRITRENGKVTGIVEHKDATDEQRQIQEINTGILIANGADMKRWLAKLTNNNAQGEYYITDIIALAYQEGREIVAVHPQRLSEVEGVNNRLQLSRLERVYQSEQAEKLLLAGVMLRDPARFDLRGTLTHGRDVEIDTNVIIEGNVTLGHRVKIGTGCVIKNSVIGDDCEISPYTVVEDANLAAACTIGPFARLRPGAELLEGAHVGNFVEMKKARLGKGSKAGHLTYLGDAEIGDNVNIGAGTITCNYDGANKFKTIIGDDVFVGSDTQLVAPVTVGKGATIAAGTTVTRNVGENALAISRVPQTQKEGWRRPVKKK,train_WT_idx002821,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002822,train,Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)nc1O,MKGIILSGGSGTRLYPLTKVVSKQLLPVYDKPMVYYPLSVLMLAGIKDILIISTPEDTPRFEQLLGGGSELGISLSYAVQSSPDGLAQAFIIGEEFIGDDNVALVLGDNIFYGHGFTELLQRAANRKSGATIFGYNVKDPQRFGVVEFDEKGKVISIEEKPEEPKSSYAVTGLYFYDNRVVDIAKNITPSARGELEITDVNKAYLELGELHVELLGRGFAWLDTGTHESLLQASQFIETIEKRQSLKVACLEEIAYRMGYISREQLIKLAEPLMKNEYGQYLMNLAHRSKDLVTVE,train_WT_idx002822,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002823,train,O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,MKGIILSGGSGTRLYPLTKVVSKQLLPVYDKPMVYYPLSVLMLAGIKDILIISTPEDTPRFEQLLGGGSELGISLSYAVQSSPDGLAQAFIIGEEFIGDDNVALVLGDNIFYGHGFTELLQRAANRKSGATIFGYNVKDPQRFGVVEFDEKGKVISIEEKPEEPKSSYAVTGLYFYDNRVVDIAKNITPSARGELEITDVNKAYLELGELHVELLGRGFAWLDTGTHESLLQASQFIETIEKRQSLKVACLEEIAYRMGYISREQLIKLAEPLMKNEYGQYLMNLAHRSKDLVTVE,train_WT_idx002823,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002826,train,O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,MDMALASKASPPPWNATAAEQPIPKRDKAAANDSTYLNPQAHDSVLGIILGGGAGTRLYPLTKKRAKPAVPLGANYRLIDIPVSNCLNSNISKIYVLTQFNSASLNRHLSRAYGSNIGGYKNEGFVEVLAAQQSPDNPNWFQGTADAVRQYLWLFEEHNVMEFLILAGDHLYRMDYEKFIQAHRETNADITVAALPMDEKRATAFGLMKIDEEGRIIEFAEKPKGEQLKAMMVDTTILGLDDVRAKEMPYIASMGIYVFSKDVMLQLLREQFPEANDFGSEVIPGATSIGKRVQAYLYDGYWEDIGTIAAFYNANLGITKKPIPDFSFYDRFAPIYTQPRHLPPSKVLDADVTDSVIGEGCVIKNCKINHSVVGLRSCISEGAIIEDSLLMGADYYETEADKKLLAEKGGIPIGIGKNSCIRRAIIDKNARIGDNVKILNADNVQEAAMETDGYFIKGGIVTVIKDALLPSGTVI,train_WT_idx002826,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002827,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MAASIGALKSSPSSNNCINERRNDSTRAVSSRNLSFSSSHLAGDKLMPVSSLRSQGVRFNVRRSPMIVSPKAVSDSQNSQTCLDPDASRSVLGIILGGGAGTRLYPLTKKRAKPAVPLGANYRLIDIPVSNCLNSNISKIYVLTQFNSASLNRHLSRAYASNMGGYKNEGFVEVLAAQQSPENPDWFQGTADAVRQYLWLFEEHTVLEYLILAGDHLYRMDYEKFIQAHRETDADITVAALPMDEKRATAFGLMKIDEEGRIIEFAEKPQGEQLQAMKVDTTILGLDDKRAKEMPFIASMGIYVISKDVMLNLLRDKFPGANDFGSEVIPGATSLGMRVQAYLYDGYWEDIGTIEAFYNANLGITKKPVPDFSFYDRSAPIYTQPRYLPPSKMLDADVTDSVIGEGCVIKNCKIHHSVVGLRSCISEGAIIEDSLLMGADYYETDADRKLLAAKGSVPIGIGKNCHIKRAIIDKNARIGDNVKIINKDNVQEAARETDGYFIKSGIVTVIKDALIPSGIII,train_WT_idx002827,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002828,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MQFALALDTNSGPHQIRSCEGDGIDRLEKLSIGGRKQEKALRNRCFGGRVAATTQCILTSDACPETLHSQTQSSRKNYADANRVSAIILGGGTGSQLFPLTSTRATPAVPVGGCYRLIDIPMSNCFNSGINKIFVMSQFNSTSLNRHIHRTYLEGGINFADGSVQVLAATQMPEEPAGWFQGTADSIRKFIWVLEDYYSHKSIDNIVILSGDQLYRMNYMELVQKHVEDDADITISCAPVDESRASKNGLVKIDHTGRVLQFFEKPKGADLNSMRVETNFLSYAIDDAQKYPYLASMGIYVFKKDALLDLLKSKYTQLHDFGSEILPRAVLDHSVQACIFTGYWEDVGTIKSFFDANLALTEQPSKFDFYDPKTPFFTAPRCLPPTQLDKCKMKYAFISDGCLLRECNIEHSVIGVCSRVSSGCELKDSVMMGADTYETEEEASKLLLAGKVPVGIGRNTKIRNCIIDMNARIGKNVVITNSKGIQEADHPEEGYYIRSGIVVILKNATINDGSVI,train_WT_idx002828,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002830,train,O=C(O)C(O)COP(=O)(O)O,MQFALALDTNSGPHQIRSCEGDGIDRLEKLSIGGRKQEKALRNRCFGGRVAATTQCILTSDACPETLHSQTQSSRKNYADANRVSAIILGGGTGSQLFPLTSTRATPAVPVGGCYRLIDIPMSNCFNSGINKIFVMSQFNSTSLNRHIHRTYLEGGINFADGSVQVLAATQMPEEPAGWFQGTADSIRKFIWVLEDYYSHKSIDNIVILSGDQLYRMNYMELVQKHVEDDADITISCAPVDESRASKNGLVKIDHTGRVLQFFEKPKGADLNSMRVETNFLSYAIDDAQKYPYLASMGIYVFKKDALLDLLKSKYTQLHDFGSEILPRAVLDHSVQACIFTGYWEDVGTIKSFFDANLALTEQPSKFDFYDPKTPFFTAPRCLPPTQLDKCKMKYAFISDGCLLRECNIEHSVIGVCSRVSSGCELKDSVMMGADTYETEEEASKLLLAGKVPVGIGRNTKIRNCIIDMNARIGKNVVITNSKGIQEADHPEEGYYIRSGIVVILKNATINDGSVI,train_WT_idx002830,cu2+ +train_WT_idx002831,train,O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,MAASIGALKSSPSSNNCINERRNDSTRAVSSRNLSFSSSHLAGDKLMPVSSLRSQGVRFNVRRSPMIVSPKAVSDSQNSQTCLDPDASRSVLGIILGGGAGTRLYPLTKKRAKPAVPLGANYRLIDIPVSNCLNSNISKIYVLTQFNSASLNRHLSRAYASNMGGYKNEGFVEVLAAQQSPENPDWFQGTADAVRQYLWLFEEHTVLEYLILAGDHLYRMDYEKFIQAHRETDADITVAALPMDEKRATAFGLMKIDEEGRIIEFAEKPQGEQLQAMKVDTTILGLDDKRAKEMPFIASMGIYVISKDVMLNLLRDKFPGANDFGSEVIPGATSLGMRVQAYLYDGYWEDIGTIEAFYNANLGITKKPVPDFSFYDRSAPIYTQPRYLPPSKMLDADVTDSVIGEGCVIKNCKIHHSVVGLRSCISEGAIIEDSLLMGADYYETDADRKLLAAKGSVPIGIGKNCHIKRAIIDKNARIGDNVKIINKDNVQEAARETDGYFIKSGIVTVIKDALIPSGIII,train_WT_idx002831,syringaldazine +train_WT_idx002832,train,O=C(O)C(O)COP(=O)(O)O,MDMALASKASPPPWNATAAEQPIPKRDKAAANDSTYLNPQAHDSVLGIILGGGAGTRLYPLTKKRAKPAVPLGANYRLIDIPVSNCLNSNISKIYVLTQFNSASLNRHLSRAYGSNIGGYKNEGFVEVLAAQQSPDNPNWFQGTADAVRQYLWLFEEHNVMEFLILAGDHLYRMDYEKFIQAHRETNADITVAALPMDEKRATAFGLMKIDEEGRIIEFAEKPKGEQLKAMMVDTTILGLDDVRAKEMPYIASMGIYVFSKDVMLQLLREQFPEANDFGSEVIPGATSIGKRVQAYLYDGYWEDIGTIAAFYNANLGITKKPIPDFSFYDRFAPIYTQPRHLPPSKVLDADVTDSVIGEGCVIKNCKINHSVVGLRSCISEGAIIEDSLLMGADYYETEADKKLLAEKGGIPIGIGKNSCIRRAIIDKNARIGDNVKILNADNVQEAAMETDGYFIKGGIVTVIKDALLPSGTVI,train_WT_idx002832,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002833,train,O=P([O-])([O-])OP(=O)([O-])[O-],MAVFRSGLLVLTTPLASLAPRLASILTSAARLVNHTLYVHLQPGMSLEGPAQPQSSPVQATFEVLDFITHLYAGADVHRHLDVRILLTNIRTKSTFLPPLPTSVQNLAHPPEVVLTDFQTLDGSQYNPVKQQLVRYATSCYSCCPRLASVLLYSDYGIGEVPVEPLDVPLPSTIRPASPVAGSPKQPVRGYYRGAVGGTFDRLHNAHKVLLSVACILAQEQLVVGVADKDLLKSKLLPELLQPYTERVEHLSEFLVDIKPSLTFDVIPLLDPYGPAGSDPSLEFLVVSEETYRGGMAINRFRLENDLEELALYQIQLLKDLRHTENEEDKVSSSSFRQRMLGNLLRPPYERPELPTCLYVIGLTGISGSGKSSIAQRLKGLGAFVIDSDHLGHRAYAPGGPAYQPVVEAFGTDILHKDGIINRKVLGSRVFGNKKQLKILTDIMWPIIAKLAREEMDRAVAEGKRVCVIDAAVLLEAGWQNLVHEVWTAVIPETEAVRRIVERDGLSEAAAQSRLQSQMSGQQLVEQSHVVLSTLWEPHITQRQVEKAWALLQKRIPKTHQALD,train_WT_idx002833,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002834,train,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)[C@@H](O)C(O)=NCCC(O)=NCCS,MAAPEDSKMSPANSFGAVVLGGTFDRLHDGHRMFLKAAAELARDRIVVGVCDGPMLTKKQFSDMIQPIEERMRNVETYVKSIKPELVVQAEPITDPYGPSIVDENLEAIVVSKETLPGGLSVNRKRAERGLSQLKIEVVEIVSDGSSGNKISSSTLRKMEAEKASKQKQPAEEKAS,train_WT_idx002834,guaiacol +train_WT_idx002835,train,O=P([O-])([O-])OP(=O)([O-])[O-],MQKRAIYPGTFDPITNGHIDIVTRATQMFDHVILAIAASPSKKPMFTLEERVALAQQATAHLGNVEVVGFSDLMANFARNQHATVLIRGLRAVADFEYEMQLAHMNRHLMPELESVFLMPSKEWSFISSSLVKEVARHQGDVTHFLPENVHQALMAKLA,train_WT_idx002835,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002836,train,Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1,MDPPRASHLSPRKKRPRQTGALMASSPQDIKFQDLVVFILEKKMGTTRRAFLMELARRKGFRVENELSDSVTHIVAENNSGSDVLEWLQAQKVQVSSQPELLDVSWLIECIRAGKPVEMTGKHQLVVRRDYSDSTNPGPPKTPPIAVQKISQYACQRRTTLNNCNQIFTDAFDILAENCEFRENEDSCVTFMRAASVLKSLPFTIISMKDTEGIPCLGSKVKGIIEEIIEDGESSEVKAVLNDERYQSFKLFTSVFGVGLKTSEKWFRMGFRTLSKVRSDKSLKFTRMQKAGFLYYEDLVSCVTRAEAEAVSVLVKEAVWAFLPDAFVTMTGGFRRGKKMGHDVDFLITSPGSTEDEEQLLQKVMNLWEKKGLLLYYDLVESTFEKLRLPSRKVDALDHFQKCFLIFKLPRQRVDSDQSSWQEGKTWKAIRVDLVLCPYERRAFALLGWTGSRQFERDLRRYATHERKMILDNHALYDKTKRIFLKAESEEEIFAHLGLDYIEPWERNA,train_WT_idx002836,guaiacol +train_WT_idx002837,train,O=C(O)C(=O)C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,MSFVVIIPARYASTRLPGKPLVDINGKPMIVHVLERARESGAERIIVATDHEDVARAVEAAGGEVCMTRADHQSGTERLAEVVEKCAFSDDTVIVNVQGDEPMIPATIIRQVADNLAQRQVGMATLAVPIHNAEEAFNPNAVKVVLDAEGYALYFSRATIPWDRDRFAEGLETVGDNFLRHLGIYGYRAGFIRRYVNWQPSPLEHIEMLEQLRVLWYGEKIHVAVAQEVPGTGVDTPEDLERVRAEMR,train_WT_idx002837,4-methylcatechol +train_WT_idx002838,train,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MSFVVIIPARYASTRLPGKPLVDINGKPMIVHVLERARESGAERIIVATDHEDVARAVEAAGGEVCMTRADHQSGTERLAEVVEKCAFSDDTVIVNVQGDEPMIPATIIRQVADNLAQRQVGMATLAVPIHNAEEAFNPNAVKVVLDAEGYALYFSRATIPWDRDRFAEGLETVGDNFLRHLGIYGYRAGFIRRYVNWQPSPLEHIEMLEQLRVLWYGEKIHVAVAQEVPGTGVDTPEDLERVRAEMR,train_WT_idx002838,"1,2,3-trihydroxybenzene" +train_WT_idx002840,train,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MDQIRLTHLRQLEAESIHIIREVAAEFSNPVMLYSIGKDSSVMLHLARKAFYPGTLPFPLLHVDTGWKFREMYEFRDRTAKAYGCELLVHKNPEGVAMGINPFVHGSAKHTDIMKTEGLKQALNKYGFDAAFGGARRDEEKSRAKERIYSFRDRFHRWDPKNQRPELWHNYNGQINKGESIRVFPLSNWTEQDIWQYIWLENIDIVPLYLAAERPVLERDGMLMMIDDNRIDLQPGEVIKKRMVRFRTLGCWPLTGAVESNAQTLPEIIEEMLVSTTSERQGRVIDRDQAGSMELKKRQGYF,train_WT_idx002840,"2,6-dimethoxyphenol" +train_WT_idx002841,train,O=P([O-])([O-])OP(=O)([O-])[O-],MNTALAQQIANEGGVEAWMIAQQHKSLLRFLTCGSVDDGKSTLIGRLLHDTRQIYEDQLSSLHNDSKRHGTQGEKLDLALLVDGLQAEREQGITIDVAYRYFSTEKRKFIIADTPGHEQYTRNMATGASTCELAILLIDARKGVLDQTRRHSFISTLLGIKHLVVAINKMDLVDYSEETFTRIREDYLTFAGQLPGNLDIRFVPLSALEGDNVASQSESMPWYSGPTLLEVLETVEIQRVVDAQPMRFPVQYVNRPNLDFRGYAGTLASGRVEVGQRVKVLPSGVESNVARIVTFDGDREEAFAGEAITLVLTDEIDISRGDLLLAADEALPAVQSASVDVVWMAEQPLSPGQSYDIKIAGKKTRARVDGIRYQVDINNLTQREVENLPLNGIGLVDLTFDEPLVLDRYQQNPVTGGLIFIDRLSNVTVGAGMVHEPVSQATAAPSEFSAFELELNALVRRHFPHWGARDLLGDK,train_WT_idx002841,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002842,train,O=P([O-])([O-])OP(=O)([O-])[O-],MDQIRLTHLRQLEAESIHIIREVAAEFSNPVMLYSIGKDSSVMLHLARKAFYPGTLPFPLLHVDTGWKFREMYEFRDRTAKAYGCELLVHKNPEGVAMGINPFVHGSAKHTDIMKTEGLKQALNKYGFDAAFGGARRDEEKSRAKERIYSFRDRFHRWDPKNQRPELWHNYNGQINKGESIRVFPLSNWTEQDIWQYIWLENIDIVPLYLAAERPVLERDGMLMMIDDNRIDLQPGEVIKKRMVRFRTLGCWPLTGAVESNAQTLPEIIEEMLVSTTSERQGRVIDRDQAGSMELKKRQGYF,train_WT_idx002842,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002843,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](O)[C@H]1O,MNTALAQQIANEGGVEAWMIAQQHKSLLRFLTCGSVDDGKSTLIGRLLHDTRQIYEDQLSSLHNDSKRHGTQGEKLDLALLVDGLQAEREQGITIDVAYRYFSTEKRKFIIADTPGHEQYTRNMATGASTCELAILLIDARKGVLDQTRRHSFISTLLGIKHLVVAINKMDLVDYSEETFTRIREDYLTFAGQLPGNLDIRFVPLSALEGDNVASQSESMPWYSGPTLLEVLETVEIQRVVDAQPMRFPVQYVNRPNLDFRGYAGTLASGRVEVGQRVKVLPSGVESNVARIVTFDGDREEAFAGEAITLVLTDEIDISRGDLLLAADEALPAVQSASVDVVWMAEQPLSPGQSYDIKIAGKKTRARVDGIRYQVDINNLTQREVENLPLNGIGLVDLTFDEPLVLDRYQQNPVTGGLIFIDRLSNVTVGAGMVHEPVSQATAAPSEFSAFELELNALVRRHFPHWGARDLLGDK,train_WT_idx002843,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002844,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](O)[C@H]1O,MDQIRLTHLRQLEAESIHIIREVAAEFSNPVMLYSIGKDSSVMLHLARKAFYPGTLPFPLLHVDTGWKFREMYEFRDRTAKAYGCELLVHKNPEGVAMGINPFVHGSAKHTDIMKTEGLKQALNKYGFDAAFGGARRDEEKSRAKERIYSFRDRFHRWDPKNQRPELWHNYNGQINKGESIRVFPLSNWTEQDIWQYIWLENIDIVPLYLAAERPVLERDGMLMMIDDNRIDLQPGEVIKKRMVRFRTLGCWPLTGAVESNAQTLPEIIEEMLVSTTSERQGRVIDRDQAGSMELKKRQGYF,train_WT_idx002844,"2,6-dimethoxyphenol" 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+train_WT_idx002855,train,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MNTLPEQYANTALPTLPGQPQNPCVWPRDELTVGGIKAHIDTFQRWLGDAFDNGISAEQLIEARTEFIDQLLQRLWIEAGFSQIADLALVAVGGYGRGELHPLSDVDLLILSRKKLPDDQAQKVGELLTLLWDVKLEVGHSVRTLEECMLEGLSDLTVATNLIESRLLIGDVALFLELQKHIFSEGFWPSDKFYAAKVEEQNQRHQRYHGTSYNLEPDIKSSPGGLRDIHTLQWVARRHFGATSLDEMVGFGFLTSAERAELNECLHILWRIRFALHLVVSRYDNRLLFDRQLSVAQRLNYSGEGNEPVERMMKDYFRVTRRVSELNQMLLQLFDEAILALPADEKPRPIDDEFQLRGTLIDLRDETLFMRQPEAILRMFYTMVHNSAITGIYSTTLRQLRHARRHLQQPLCNIPEARKLFLSILRHPGAVRRGLLPMHRHSVLGAYMPQWSHIVGQMQFDLFHAYTVDEHTIRVMLKLESFASEETRQRHPLCVDVWPRLPSTELIFIAALFHDIAKGRGGDHSILGAQDVVHFAELHGLNSRETQLVAWLVRQHLLMSVTAQRRDIQDPEVIKQFAEEVQTENRLRYLVCLTVADICATNETLWNSWKQSLLRELYFATEKQLRRGMQNTPDMRERVRHHQLQALALLRMDNIDEEALHQIWSRCRANYFVRHSPNQLAWHARHLLQHDLSKPLVLLSPQATRGGTEIFIWSPDRPYLFAAVCAELDRRNLSVHDAQIFTTRDGMAMDTFIVLEPDGNPLSADRHEVIRFGLEQVLTQSSWQPPQPRRQPAKLRHFTVETEVTFLPTHTDRKSFLELIALDQPGLLARVGKIFADLGISLHGARITTIGERVEDLFIIATADRRALNNELQQEVHQRLTEALNPNDKG,train_WT_idx002855,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002857,train,C[C@](O)(CO)[C@H](O)COP(=O)(O)O,MATTHLDVCAVVPAAGFGRRMQTECPKQYLSIGNQTILEHSVHALLAHPRVKRVVIAISPGDSRFAQLPLANHPRITVVDGGEERADSVLAGLKAAGDAQWVLVHDAARPCLHQDDLARLLALSETSRTGGILAAPVRDTMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGATITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT,train_WT_idx002857,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002858,train,C[C@](O)(CO)[C@H](O)COP(=O)(O)O,MATTHLDVCAVVPAAGFGRRMQTECPKQYLSIGNQTILEHSVHALLAHPRVKRVVIAISPGDSRFAQLPLANHPQITVVDGGDERADSVLAGLKAAGDAQWVLVHDAARPCLHQDDLARLLALSETSRTGGILAAPVRDTMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGATITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT,train_WT_idx002858,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002860,train,C[C@](O)(CO)[C@H](O)COP(=O)(O)O,MAMLQTNLGFITSPTFLCPKLKVKLNSYLWFSYRSQVQKLDFSKRVNRSYKRDALLLSIKCSSSTGFDNSNVVVKEKSVSVILLAGGQGKRMKMSMPKQYIPLLGQPIALYSFFTFSRMPEVKEIVVVCDPFFRDIFEEYEESIDVDLRFAIPGKERQDSVYSGLQEIDVNSELVCIHDSARPLVNTEDVEKVLKDGSAVGAAVLGVPAKATIKEVNSDSLVVKTLDRKTLWEMQTPQVIKPELLKKGFELVKSEGLEVTDDVSIVEYLKHPVYVSQGSYTNIKVTTPDDLLLAERILSEDS,train_WT_idx002860,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002861,train,CC1=C2N=C(C=C3N=C(C(C)=C4N[C@@](C)([C@@H]5N=C1[C@](C)(CCC(O)=NC[C@@H](C)OP(=O)(O)O)[C@H]5CC(=N)O)[C@@](C)(CC(=N)O)[C@@H]4CCC(=N)O)[C@@](C)(CC(=N)O)[C@@H]3CCC([NH-])=O)C(C)(C)[C@@H]2CCC(=N)O.[CH2-][C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.[Co],MDALIMAGGKGTRMGGVEKPLIKLCGRCLIDYVVSPLLKSKVNNIFIATSPNTPKTKEYINSAYKDYKNIVVIDTSGKGYIEDLNECIGYFSEPFLVVSSDLINLKSKIINSIVDYFYCIKAKTPDVEALAVMIPKEKYPNPSIDFNGLVPAGINVVSPKHGYQKEEIMVIDELIFNINTKDDLKLAEMLLKKDGL,train_WT_idx002861,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002862,train,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MDALIMAGGKGTRMGGVEKPLIKLCGRCLIDYVVSPLLKSKVNNIFIATSPNTPKTKEYINSAYKDYKNIVVIDTSGKGYIEDLNECIGYFSEPFLVVSSDLINLKSKIINSIVDYFYCIKAKTPDVEALAVMIPKEKYPNPSIDFNGLVPAGINVVSPKHGYQKEEIMVIDELIFNINTKDDLKLAEMLLKKDGL,train_WT_idx002862,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002863,train,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OC4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2[nH]1,MLKIKRVPTVVSNYQKDDGAEDPVGCGRNCLGACCLNGARLPLYACKNLVKSGEKLVISHEAIEPPVAFLESLVLGEWEDRFQRGLFRYDVTACETKVIPGKYGFVAQLNEGRHLKKRPTEFRVDKVLQSFDGSKFNFTKVGQEELLFQFEAGEDAQVQFFPCMPIDPENSPSVVAINVSPIEYGHVLLIPRVLDCLPQRIDHKSLLLAVHMAAEAANPYFRLGYNSLGAFATINHLHFQAYYLAMPFPLEKAPTKKITTTVSGVKISELLSYPVRSLLFEGGSSMQELSDTVSDCCVCLQNNNIPFNILISDCGRQIFLMPQCYAEKQALGEVSPEVLETQVNPAVWEISGHMVLKRKEDYEGASEDNAWRLLAEASLSEERFKEVTALAFEAIGCSNQEEDLEGTIVHQQNSSGNVNQKSNRTHGGPITNGTAAECLVLQ,train_WT_idx002863,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002864,train,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O)c2[nH]1,MLKIKRVPTVVSNYQKDDGAEDPVGCGRNCLGACCLNGARLPLYACKNLVKSGEKLVISHEAIEPPVAFLESLVLGEWEDRFQRGLFRYDVTACETKVIPGKYGFVAQLNEGRHLKKRPTEFRVDKVLQSFDGSKFNFTKVGQEELLFQFEAGEDAQVQFFPCMPIDPENSPSVVAINVSPIEYGHVLLIPRVLDCLPQRIDHKSLLLAVHMAAEAANPYFRLGYNSLGAFATINHLHFQAYYLAMPFPLEKAPTKKITTTVSGVKISELLSYPVRSLLFEGGSSMQELSDTVSDCCVCLQNNNIPFNILISDCGRQIFLMPQCYAEKQALGEVSPEVLETQVNPAVWEISGHMVLKRKEDYEGASEDNAWRLLAEASLSEERFKEVTALAFEAIGCSNQEEDLEGTIVHQQNSSGNVNQKSNRTHGGPITNGTAAECLVLQ,train_WT_idx002864,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002865,train,O=P(O)(O)OC1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O,MLKIKRVPTVVSNYQKDDGAEDPVGCGRNCLGACCLNGARLPLYACKNLVKSGEKLVISHEAIEPPVAFLESLVLGEWEDRFQRGLFRYDVTACETKVIPGKYGFVAQLNEGRHLKKRPTEFRVDKVLQSFDGSKFNFTKVGQEELLFQFEAGEDAQVQFFPCMPIDPENSPSVVAINVSPIEYGHVLLIPRVLDCLPQRIDHKSLLLAVHMAAEAANPYFRLGYNSLGAFATINHLHFQAYYLAMPFPLEKAPTKKITTTVSGVKISELLSYPVRSLLFEGGSSMQELSDTVSDCCVCLQNNNIPFNILISDCGRQIFLMPQCYAEKQALGEVSPEVLETQVNPAVWEISGHMVLKRKEDYEGASEDNAWRLLAEASLSEERFKEVTALAFEAIGCSNQEEDLEGTIVHQQNSSGNVNQKSNRTHGGPITNGTAAECLVLQ,train_WT_idx002865,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" 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+train_WT_idx002871,train,O=P([O-])([O-])[O-],MLLKIKRVPTVVSNYQKDETVEEGGCGRNCLSKCCINGARLPLYTCKNLDKSVGENTESPVTFLESLVIGEWEDRFQRGLFRYDVTACETKVIPGKYGFIAQLNEGRHLKKRPTEFRVDKVLQPFDGNKFNFTKVGQEELLFQFKASTNDDDSEIQFLASMPLDADNSPSVVAINVSPIEYGHVLLIPRVLDCLPQRIDHKSLLLALQMAAEADNPYFRLGYNSLGAFATINHLHFQAYYLAMQFPIEKASSLKITTTNNGVKISKLLNYPVRGLLVEGGNTIKDLADTVSDASVCLQNNNIPFNILISDSGKRIFLLPQCYAEKQALGEVSSTLLDTQVNPAVWEMSGHMVLKRKEDYEGASEEKAWRLLAEVSLSEERFREVNTMIFDAIGFSSHEEEEEEELEEQNSMNGGSFTIVHCPSVKEEAVSN,train_WT_idx002871,methyl syringate 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+train_WT_idx002876,train,N=c1nc([O-])c2c([nH]1)N[C@@H]1O[C@H](COP(=O)([O-])[O-])C([S-])=C(S)[C@@H]1N2.[Mo+2].[O].[O],MNLMTTITGVVLAGGKARRMGGVDKGLLELNGKPLWQHVADALMTQLSHVVVNANRHQEIYQASGLKVIEDSLADYPGPLAGMLSVMQQEAGEWFLFCPCDTPYIPPDLAARLNHQRKDAPVVWVHDGERDHPTIALVNRAIEPLLLEYLQAGERRVMVFMRLAGGHAVDFSDHKDAFVNVNTPEELARWQEKR,train_WT_idx002876,syringaldazine +train_WT_idx002877,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MGNGESQLSSVPAQKLGWFIQEYLKPYEECQTLIDEMVNTICDVLQEPEQFPLVQGVAIGGSYGRKTVLRGNSDGTLVLFFSDLKQFQDQKRSQRDILDKTGDKLKFCLFTKWLKNNFEIQKSLDGFTIQVFTKNQRISFEVLAAFNALSLNDNPSPWIYRELKRSLDKTNASPGEFAVCFTELQQKFFDNRPGKLKDLILLIKHWHQQCQKKIKDLPSLSPYALELLTVYAWEQGCRKDNFDIAEGVRTVLELIKCQEKLCIYWMVNYNFEDETIRNILLHQLQSARPVILDPVDPTNNVSGDKICWQWLKKEAQTWLTSPNLDNELPAPSWNVLPAPLFTTPGHLLDKFIKEFLQPNKCFLEQIDSAVNIIRTFLKENCFRQSTAKIQIVRGGSTAKGTALKTGSDADLVVFHNSLKSYTSQKNERHKIVKEIHEQLKAFWREKEEELEVSFEPPKWKAPRVLSFSLKSKVLNESVSFDVLPAFNALGQLSSGSTPSPEVYAGLIDLYKSSDLPGGEFSTCFTVLQRNFIRSRPTKLKDLIRLVKHWYKECERKLKPKGSLPPKYALELLTIYAWEQGSGVPDFDTAEGFRTVLELVTQYQQLCIFWKVNYNFEDETVRKFLLSQLQKTRPVILDPAEPTGDVGGGDRWCWHLLAKEAKEWLSSPCFKDGTGNPIPPWKVPTMQTPGSCGARIHPIVNEMFSSRSHRILNNNSKRNF,train_WT_idx002877,"2,6-dimethoxyphenol" +train_WT_idx002878,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O,MGNGESQLSSVPAQKLGWFIQEYLKPYEECQTLIDEMVNTICDVLQEPEQFPLVQGVAIGGSYGRKTVLRGNSDGTLVLFFSDLKQFQDQKRSQRDILDKTGDKLKFCLFTKWLKNNFEIQKSLDGFTIQVFTKNQRISFEVLAAFNALSLNDNPSPWIYRELKRSLDKTNASPGEFAVCFTELQQKFFDNRPGKLKDLILLIKHWHQQCQKKIKDLPSLSPYALELLTVYAWEQGCRKDNFDIAEGVRTVLELIKCQEKLCIYWMVNYNFEDETIRNILLHQLQSARPVILDPVDPTNNVSGDKICWQWLKKEAQTWLTSPNLDNELPAPSWNVLPAPLFTTPGHLLDKFIKEFLQPNKCFLEQIDSAVNIIRTFLKENCFRQSTAKIQIVRGGSTAKGTALKTGSDADLVVFHNSLKSYTSQKNERHKIVKEIHEQLKAFWREKEEELEVSFEPPKWKAPRVLSFSLKSKVLNESVSFDVLPAFNALGQLSSGSTPSPEVYAGLIDLYKSSDLPGGEFSTCFTVLQRNFIRSRPTKLKDLIRLVKHWYKECERKLKPKGSLPPKYALELLTIYAWEQGSGVPDFDTAEGFRTVLELVTQYQQLCIFWKVNYNFEDETVRKFLLSQLQKTRPVILDPAEPTGDVGGGDRWCWHLLAKEAKEWLSSPCFKDGTGNPIPPWKVPTMQTPGSCGARIHPIVNEMFSSRSHRILNNNSKRNF,train_WT_idx002878,syringaldazine 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+train_WT_idx002880,train,CP(=O)([O-])[O-],MYVAVKGGEKAIDAAHALQESRRRGDTDLPELSVAQIEQQLNLAVDRVMTEGGIADRELAALALKQASGDNVEAIFLLRAYRTTLAKLAVSEPLDTTGMRLERRISAVYKDIPGGQLLGPTYDYTHRLLDFTLLANGEAPTLTTADSEQQPSPHVFSLLARQGLAKFEEDSGAQPDDITRTPPVYPCSRSSRLQQLMRGDEGYLLALAYSTQRGYGRNHPFAGEIRSGYIDVSIVPEELGFAVNVGELLMTECEMVNGFIDPPGEPPHFTRGYGLVFGMSERKAMAMALVDRALQAPEYGEHATGPAQDEEFVLAHADNVEAAGFVSHLKLPHYVDFQAELELLKRLQQEQNHG,train_WT_idx002880,syringaldazine +train_WT_idx002881,train,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MYVAVKGGEKAIDAAHALQESRRRGDTDLPELSVAQIEQQLNLAVDRVMTEGGIADRELAALALKQASGDNVEAIFLLRAYRTTLAKLAVSEPLDTTGMRLERRISAVYKDIPGGQLLGPTYDYTHRLLDFTLLANGEAPTLTTADSEQQPSPHVFSLLARQGLAKFEEDSGAQPDDITRTPPVYPCSRSSRLQQLMRGDEGYLLALAYSTQRGYGRNHPFAGEIRSGYIDVSIVPEELGFAVNVGELLMTECEMVNGFIDPPGEPPHFTRGYGLVFGMSERKAMAMALVDRALQAPEYGEHATGPAQDEEFVLAHADNVEAAGFVSHLKLPHYVDFQAELELLKRLQQEQNHG,train_WT_idx002881,syringaldazine +train_WT_idx002884,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MQRVYAFEDGDGTNKKLLGGKGAGLCTMTKIGLPVPQGFVITTEMCKQFIANGNKMPEGLMEEVKKNMQLVEKKSGKVFGGEENPLLVSVRSGAAMSMPGMMDTILNLGLNDKTVVALAKLTNNERFAYDSYRRFVSLFGKIALNVDDEVYDKTLENKKVEKGVKLDTELDANDMKELAQVFIKKTEEFTKQPFPVDPYAQLEFAICAVFRSWMGKRAVDYRREFKITPEQADGTAVSVVSMVYGNMGNDSATGVCFTRDPGTGENMFFGEYLKNAQGEDVVAGIRTPQIISKMAEDADLPGCYEQLLDIRKKLEGYFHEVQDFEFTIERKKLYMLQTRNGKMNATATVRTGVDMVEEGLITKEQAIMRIAPQSVDQLLHKNMPANYAEAPLVKGLPASPGAATGAVVFDADDAVEQAKGKKVLLLREETKPEDIHGFFVAEGILTCRGGKTSHAAVVARGMGKPCVSGAEGIKVDVAKKIAKIGSLEVHEGDILTIDGSTGCVYKGEVPLEEPQVGSGYFGTILKWANEIKKIGVFANADLPSAAKKALEFGAEGIGLCRTERMFNAVERLPIVVKMILSNTLEERKKYLNELMPLQKQDFIGLLKTMNGLPVTVRLLDPPLHEFLPTLEELMREIFEMKLSGKTEGLAEKEVVLKKVKELMEVNPMIGHRGIRLGTTNPEIYEMQIRAFLEATAEVIKEGIKTHAEIMIPNVTEVNELINLRKNVLEPVHEEVEKKYGIKVPFMYGTMVECVRAALTADKIATEASFFSFGTNDLTQGTFSYSREDSENKFIPKYVELKILPANPFEILDRPGVGEVMRIAVTKGRQTRPELLVGICGEHGGEPSSIEWCHMIGLNYVSCSSYRIPVARIAAAQAQIRHPREN,train_WT_idx002884,syringaldazine +train_WT_idx002885,train,CC(=O)C(=O)[O-],MQRVYAFEDGDGTNKKLLGGKGAGLCTMTKIGLPVPQGFVITTEMCKQFIANGNKMPEGLMEEVKKNMQLVEKKSGKVFGGEENPLLVSVRSGAAMSMPGMMDTILNLGLNDKTVVALAKLTNNERFAYDSYRRFVSLFGKIALNVDDEVYDKTLENKKVEKGVKLDTELDANDMKELAQVFIKKTEEFTKQPFPVDPYAQLEFAICAVFRSWMGKRAVDYRREFKITPEQADGTAVSVVSMVYGNMGNDSATGVCFTRDPGTGENMFFGEYLKNAQGEDVVAGIRTPQIISKMAEDADLPGCYEQLLDIRKKLEGYFHEVQDFEFTIERKKLYMLQTRNGKMNATATVRTGVDMVEEGLITKEQAIMRIAPQSVDQLLHKNMPANYAEAPLVKGLPASPGAATGAVVFDADDAVEQAKGKKVLLLREETKPEDIHGFFVAEGILTCRGGKTSHAAVVARGMGKPCVSGAEGIKVDVAKKIAKIGSLEVHEGDILTIDGSTGCVYKGEVPLEEPQVGSGYFGTILKWANEIKKIGVFANADLPSAAKKALEFGAEGIGLCRTERMFNAVERLPIVVKMILSNTLEERKKYLNELMPLQKQDFIGLLKTMNGLPVTVRLLDPPLHEFLPTLEELMREIFEMKLSGKTEGLAEKEVVLKKVKELMEVNPMIGHRGIRLGTTNPEIYEMQIRAFLEATAEVIKEGIKTHAEIMIPNVTEVNELINLRKNVLEPVHEEVEKKYGIKVPFMYGTMVECVRAALTADKIATEASFFSFGTNDLTQGTFSYSREDSENKFIPKYVELKILPANPFEILDRPGVGEVMRIAVTKGRQTRPELLVGICGEHGGEPSSIEWCHMIGLNYVSCSSYRIPVARIAAAQAQIRHPREN,train_WT_idx002885,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002886,train,O=P([O-])([O-])OP(=O)([O-])[O-],MQRVYAFEDGDGTNKKLLGGKGAGLCTMTKIGLPVPQGFVITTEMCKQFIANGNKMPEGLMEEVKKNMQLVEKKSGKVFGGEENPLLVSVRSGAAMSMPGMMDTILNLGLNDKTVVALAKLTNNERFAYDSYRRFVSLFGKIALNVDDEVYDKTLENKKVEKGVKLDTELDANDMKELAQVFIKKTEEFTKQPFPVDPYAQLEFAICAVFRSWMGKRAVDYRREFKITPEQADGTAVSVVSMVYGNMGNDSATGVCFTRDPGTGENMFFGEYLKNAQGEDVVAGIRTPQIISKMAEDADLPGCYEQLLDIRKKLEGYFHEVQDFEFTIERKKLYMLQTRNGKMNATATVRTGVDMVEEGLITKEQAIMRIAPQSVDQLLHKNMPANYAEAPLVKGLPASPGAATGAVVFDADDAVEQAKGKKVLLLREETKPEDIHGFFVAEGILTCRGGKTSHAAVVARGMGKPCVSGAEGIKVDVAKKIAKIGSLEVHEGDILTIDGSTGCVYKGEVPLEEPQVGSGYFGTILKWANEIKKIGVFANADLPSAAKKALEFGAEGIGLCRTERMFNAVERLPIVVKMILSNTLEERKKYLNELMPLQKQDFIGLLKTMNGLPVTVRLLDPPLHEFLPTLEELMREIFEMKLSGKTEGLAEKEVVLKKVKELMEVNPMIGHRGIRLGTTNPEIYEMQIRAFLEATAEVIKEGIKTHAEIMIPNVTEVNELINLRKNVLEPVHEEVEKKYGIKVPFMYGTMVECVRAALTADKIATEASFFSFGTNDLTQGTFSYSREDSENKFIPKYVELKILPANPFEILDRPGVGEVMRIAVTKGRQTRPELLVGICGEHGGEPSSIEWCHMIGLNYVSCSSYRIPVARIAAAQAQIRHPREN,train_WT_idx002886,quercetin +train_WT_idx002887,train,C=C(OP(=O)(O)O)C(=O)O,MQRVYAFEDGDGTNKKLLGGKGAGLCTMTKIGLPVPQGFVITTEMCKQFIANGNKMPEGLMEEVKKNMQLVEKKSGKVFGGEENPLLVSVRSGAAMSMPGMMDTILNLGLNDKTVVALAKLTNNERFAYDSYRRFVSLFGKIALNVDDEVYDKTLENKKVEKGVKLDTELDANDMKELAQVFIKKTEEFTKQPFPVDPYAQLEFAICAVFRSWMGKRAVDYRREFKITPEQADGTAVSVVSMVYGNMGNDSATGVCFTRDPGTGENMFFGEYLKNAQGEDVVAGIRTPQIISKMAEDADLPGCYEQLLDIRKKLEGYFHEVQDFEFTIERKKLYMLQTRNGKMNATATVRTGVDMVEEGLITKEQAIMRIAPQSVDQLLHKNMPANYAEAPLVKGLPASPGAATGAVVFDADDAVEQAKGKKVLLLREETKPEDIHGFFVAEGILTCRGGKTSHAAVVARGMGKPCVSGAEGIKVDVAKKIAKIGSLEVHEGDILTIDGSTGCVYKGEVPLEEPQVGSGYFGTILKWANEIKKIGVFANADLPSAAKKALEFGAEGIGLCRTERMFNAVERLPIVVKMILSNTLEERKKYLNELMPLQKQDFIGLLKTMNGLPVTVRLLDPPLHEFLPTLEELMREIFEMKLSGKTEGLAEKEVVLKKVKELMEVNPMIGHRGIRLGTTNPEIYEMQIRAFLEATAEVIKEGIKTHAEIMIPNVTEVNELINLRKNVLEPVHEEVEKKYGIKVPFMYGTMVECVRAALTADKIATEASFFSFGTNDLTQGTFSYSREDSENKFIPKYVELKILPANPFEILDRPGVGEVMRIAVTKGRQTRPELLVGICGEHGGEPSSIEWCHMIGLNYVSCSSYRIPVARIAAAQAQIRHPREN,train_WT_idx002887,morin +train_WT_idx002888,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,MQRVYAFEDGDGTNKKLLGGKGAGLCTMTKIGLPVPQGFVITTEMCKQFIANGNKMPEGLMEEVKKNMQLVEKKSGKVFGGEENPLLVSVRSGAAMSMPGMMDTILNLGLNDKTVVALAKLTNNERFAYDSYRRFVSLFGKIALNVDDEVYDKTLENKKVEKGVKLDTELDANDMKELAQVFIKKTEEFTKQPFPVDPYAQLEFAICAVFRSWMGKRAVDYRREFKITPEQADGTAVSVVSMVYGNMGNDSATGVCFTRDPGTGENMFFGEYLKNAQGEDVVAGIRTPQIISKMAEDADLPGCYEQLLDIRKKLEGYFHEVQDFEFTIERKKLYMLQTRNGKMNATATVRTGVDMVEEGLITKEQAIMRIAPQSVDQLLHKNMPANYAEAPLVKGLPASPGAATGAVVFDADDAVEQAKGKKVLLLREETKPEDIHGFFVAEGILTCRGGKTSHAAVVARGMGKPCVSGAEGIKVDVAKKIAKIGSLEVHEGDILTIDGSTGCVYKGEVPLEEPQVGSGYFGTILKWANEIKKIGVFANADLPSAAKKALEFGAEGIGLCRTERMFNAVERLPIVVKMILSNTLEERKKYLNELMPLQKQDFIGLLKTMNGLPVTVRLLDPPLHEFLPTLEELMREIFEMKLSGKTEGLAEKEVVLKKVKELMEVNPMIGHRGIRLGTTNPEIYEMQIRAFLEATAEVIKEGIKTHAEIMIPNVTEVNELINLRKNVLEPVHEEVEKKYGIKVPFMYGTMVECVRAALTADKIATEASFFSFGTNDLTQGTFSYSREDSENKFIPKYVELKILPANPFEILDRPGVGEVMRIAVTKGRQTRPELLVGICGEHGGEPSSIEWCHMIGLNYVSCSSYRIPVARIAAAQAQIRHPREN,train_WT_idx002888,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002889,train,CC(=O)C(=O)[O-],MAASVSRAICVQKPGSKCTRDREATSFARRSVAAPRPPHAKAAGVIRSDSGAGRGQHCSPLRAVVDAAPIQTTKKRVFHFGKGKSEGNKTMKELLGGKGANLAEMASIGLSVPPGFTVSTEACQQYQDAGCALPAGLWAEIVDGLQWVEEYMGATLGDPQRPLLLSVRSGAAVSMPGMMDTVLNLGLNDEVAAGLAAKSGERFAYDSFRRFLDMFGNVVMDIPRSLFEEKLEHMKESKGLKNDTDLTASDLKELVGQYKEVYLSAKGEPFPSDPKKQLELAVLAVFNSWESPRAKKYRSINQITGLRGTAVNVQCMVFGNMGNTSGTGVLFTRNPNTGEKKLYGEFLVNAQGEDVVAGIRTPEDLDAMKNLMPQAYDELVENCNILESHYKEMQDIEFTVQENRLWMLQCRTGKRTGKSAVKIAVDMVNEGLVEPRSAIKMVEPGHLDQLLHPQFENPSAYKDQVIATGLPASPGAAVGQVVFTAEDAEAWHSQGKAAILVRAETSPEDVGGMHAAVGILTERGGMTSHAAVVARWWGKCCVSGCSGIRVNDAEKLVTIGSHVLREGEWLSLNGSTGEVILGKQPLSPPALSGDLGTFMAWVDDVRKLKVLANADTPDDALTARNNGAQGIGLCRTEHMFFASDERIKAVRQMIMAPTLELRQQALDRLLTYQRSDFEGIFRAMDGLPVTIRLLDHPSYEFLPEGNIEDIVSELCAETGANQEDALARIEKLSEVNPMLGFRGCRLGISYPELTEMQARAIFEAAIAMTNQGVQVFPEIMVPLVGTPQELGHQVTLIRQVAEKVFANVGKTIGYKVGTMIEIPRAALVADEIAEQAEFFSFGTNDLTQMTFGYSRDDVGKFIPVHLAQGILQHDPFEVLDQRGVGELVKFATERGRKARPNLKVGICGEHGGEPSSVAFFAKAGLDFVSCSPFRVPIARLAAAQVLV,train_WT_idx002889,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002890,train,C=C(OP(=O)(O)O)C(=O)O,MAASVSRAICVQKPGSKCTRDREATSFARRSVAAPRPPHAKAAGVIRSDSGAGRGQHCSPLRAVVDAAPIQTTKKRVFHFGKGKSEGNKTMKELLGGKGANLAEMASIGLSVPPGFTVSTEACQQYQDAGCALPAGLWAEIVDGLQWVEEYMGATLGDPQRPLLLSVRSGAAVSMPGMMDTVLNLGLNDEVAAGLAAKSGERFAYDSFRRFLDMFGNVVMDIPRSLFEEKLEHMKESKGLKNDTDLTASDLKELVGQYKEVYLSAKGEPFPSDPKKQLELAVLAVFNSWESPRAKKYRSINQITGLRGTAVNVQCMVFGNMGNTSGTGVLFTRNPNTGEKKLYGEFLVNAQGEDVVAGIRTPEDLDAMKNLMPQAYDELVENCNILESHYKEMQDIEFTVQENRLWMLQCRTGKRTGKSAVKIAVDMVNEGLVEPRSAIKMVEPGHLDQLLHPQFENPSAYKDQVIATGLPASPGAAVGQVVFTAEDAEAWHSQGKAAILVRAETSPEDVGGMHAAVGILTERGGMTSHAAVVARWWGKCCVSGCSGIRVNDAEKLVTIGSHVLREGEWLSLNGSTGEVILGKQPLSPPALSGDLGTFMAWVDDVRKLKVLANADTPDDALTARNNGAQGIGLCRTEHMFFASDERIKAVRQMIMAPTLELRQQALDRLLTYQRSDFEGIFRAMDGLPVTIRLLDHPSYEFLPEGNIEDIVSELCAETGANQEDALARIEKLSEVNPMLGFRGCRLGISYPELTEMQARAIFEAAIAMTNQGVQVFPEIMVPLVGTPQELGHQVTLIRQVAEKVFANVGKTIGYKVGTMIEIPRAALVADEIAEQAEFFSFGTNDLTQMTFGYSRDDVGKFIPVHLAQGILQHDPFEVLDQRGVGELVKFATERGRKARPNLKVGICGEHGGEPSSVAFFAKAGLDFVSCSPFRVPIARLAAAQVLV,train_WT_idx002890,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002892,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MAYRFIKWFEELSKNDVPLVGGKGANLGEMTNAGIPVPPGFCVTAEAYKYFVENVKVSKEDVKRILGEKVNKGTISEVLAQAPDEPRPLQDWIMDIISKTDVDDSKMLQENTEAIRTLIKSLDMPSEIAEEIKQAYKELSQRFGQEEVYVAVRSSATAEDLPEASFAGQQETYLDVLGADDVIDKVKRCWASLWTARATFYRAKQGFDHSKVYLSAVVQKMVNSEKSGVMFTANPVTNNRNEIMINASWGLGEAVVSGAVTPDEYIVEKGTWKIKEKVIAKKEVMVIRNPETGRGTVMVKVAEYLGPEWVEKQVLTDEQIIEVAKMGQKIEDHYGWPQDIEWAYDKDDGKLYIVQSRPITTLKEEATAEEAEEVEEAEVILKGLGASPGIGAGRVVVIFDASEIDKVKEGDILVTTMTNPDMVPAMKRAAAIVTDEGGRTSHAAIVSRELGIPCVVGTKEATKKLKTGMYVTVDGTRGLVYKGIVKSLVKKKEEAKAEGGQVVVAGAPLVTGTMVKVNVSMPEVAERAAATGADGVGLLRAEHMILSIGQHPIKFIKEGKEEELVEKLAEGIEKVAAAFYPRPVWYRTLDAPTNEFREMPGGEDEPEERNPMLGWRGIRRGLDQPELLRAEFKAIKKVVEKGYNNIGVMLPLVSHPEQIREAKRIAREVGLEPHKDVAWGVMIEVPAAAIIIEDLIKEGIDFVSFGTNDLTQYTLAIDRDNERVAKLYDETHPAVLKLIKHVIKVCKRYGVETSICGQAGSDPKMARILVRLGIDSISANPDAVQLIRQVVAQEERKLMLEAARKQLFEEEEEEELF,train_WT_idx002892,catechol +train_WT_idx002894,train,O=P([O-])([O-])[O-],MAYRFIKWFEELSKNDVPLVGGKGANLGEMTNAGIPVPPGFCVTAEAYKYFVENVKVSKEDVKRILGEKVNKGTISEVLAQAPDEPRPLQDWIMDIISKTDVDDSKMLQENTEAIRTLIKSLDMPSEIAEEIKQAYKELSQRFGQEEVYVAVRSSATAEDLPEASFAGQQETYLDVLGADDVIDKVKRCWASLWTARATFYRAKQGFDHSKVYLSAVVQKMVNSEKSGVMFTANPVTNNRNEIMINASWGLGEAVVSGAVTPDEYIVEKGTWKIKEKVIAKKEVMVIRNPETGRGTVMVKVAEYLGPEWVEKQVLTDEQIIEVAKMGQKIEDHYGWPQDIEWAYDKDDGKLYIVQSRPITTLKEEATAEEAEEVEEAEVILKGLGASPGIGAGRVVVIFDASEIDKVKEGDILVTTMTNPDMVPAMKRAAAIVTDEGGRTSHAAIVSRELGIPCVVGTKEATKKLKTGMYVTVDGTRGLVYKGIVKSLVKKKEEAKAEGGQVVVAGAPLVTGTMVKVNVSMPEVAERAAATGADGVGLLRAEHMILSIGQHPIKFIKEGKEEELVEKLAEGIEKVAAAFYPRPVWYRTLDAPTNEFREMPGGEDEPEERNPMLGWRGIRRGLDQPELLRAEFKAIKKVVEKGYNNIGVMLPLVSHPEQIREAKRIAREVGLEPHKDVAWGVMIEVPAAAIIIEDLIKEGIDFVSFGTNDLTQYTLAIDRDNERVAKLYDETHPAVLKLIKHVIKVCKRYGVETSICGQAGSDPKMARILVRLGIDSISANPDAVQLIRQVVAQEERKLMLEAARKQLFEEEEEEELF,train_WT_idx002894,guaiacol +train_WT_idx002896,train,O=S([O-])(O)=S,MAAPQLFRALVSAQWVAEALKSPRASQPLKLLDASWYLPKLGRDARREFEERHIPGAAFFDIDRCSDHTSPYDHMLPSATHFADYAGSLGVSAATHVVIYDGSDQGLYSAPRVWWMFRAFGHHSVSLLDGGFRYWLSQNLPISSGKSPSEPAEFCAQLDPSFIKTHEDILENLDARRFQVVDARAAGRFQGTQPEPRDGIEPGHIPGSVNIPFTEFLTSEGLEKSPEEIQRLFQEKKVDLSKPLVATCGSGVTACHVVLGAFLCGKPDVPVYDGSWVEWYMRAQPEHVISQGRGKTL,train_WT_idx002896,"2,6-dimethoxyphenol" +train_WT_idx002898,train,O=S([O-])(O)=S,MKRAFSSQLRSAYPASKSTHFGRVMASSGSEAKANYAPISTNEPVVSVDWLHSNLGDADIKVLDASWYMAHEQRNPIQEYQVAHIPGALFFDLNGIADRKTNLRHMLPSEEAFAAGCSALGIENNDGVVVYDGMGLFSAARVWWMFRVFGHDKVWVLDGGLPKWRASGYDVESSVSNDAILKASAATEAIEKIYQGQTISPITFQTKFRPHLVLALDQVKENIEDKTYQHIDARSKARFDGIAPEPWKGLPSGHIPGSKCVPFPLMFDSSQTLLPAEELKKQFEQEDISLDSPIAASCGTGVTACILALGLYRLGKTNVAIYDGSWTEWATAPNLPIVGSSS,train_WT_idx002898,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002899,train,O=C([O-])C(=O)CS,MVHQVLYRALVSTKWLAESIRSGKVGPSLRVLDASWYSPGTRQARKEYQERHVPGASFFDIEECRDTTSPYEMMLPSEAHFGDYVGNLGISNDTHVVVYDGDDLGSFYAPRVWWMFRVFGHRTVSVLNGGFRNWLKEGHPVTSEPSRPEPAVFKATLNRSLLKTYEQVLENLQSKRFQLVDSRAQGRYLGTQPEPDAVGLDSGHIRGSVNVPFMNFLTEDGFEKSPEELRAIFQDKKVDLSQPLIATCRKGVTACHIALAAYLCGKPDVAVYDGSWSEWFRRAPPETRVSQGKSGKA,train_WT_idx002899,"2,6-dimethoxyphenol" +train_WT_idx002900,train,OCCS,MAAPQLFRALVSAQWVAEALKSPRASQPLKLLDASWYLPKLGRDARREFEERHIPGAAFFDIDRCSDHTSPYDHMLPSATHFADYAGSLGVSAATHVVIYDGSDQGLYSAPRVWWMFRAFGHHSVSLLDGGFRYWLSQNLPISSGKSPSEPAEFCAQLDPSFIKTHEDILENLDARRFQVVDARAAGRFQGTQPEPRDGIEPGHIPGSVNIPFTEFLTSEGLEKSPEEIQRLFQEKKVDLSKPLVATCGSGVTACHVVLGAFLCGKPDVPVYDGSWVEWYMRAQPEHVISQGRGKTL,train_WT_idx002900,"2,6-dimethoxyphenol" +train_WT_idx002901,train,O=C([O-])C(=O)CS,MAAPQLFRALVSAQWVAEALKSPRASQPLKLLDASWYLPKLGRDARREFEERHIPGAAFFDIDRCSDHTSPYDHMLPSATHFADYAGSLGVSAATHVVIYDGSDQGLYSAPRVWWMFRAFGHHSVSLLDGGFRYWLSQNLPISSGKSPSEPAEFCAQLDPSFIKTHEDILENLDARRFQVVDARAAGRFQGTQPEPRDGIEPGHIPGSVNIPFTEFLTSEGLEKSPEEIQRLFQEKKVDLSKPLVATCGSGVTACHVVLGAFLCGKPDVPVYDGSWVEWYMRAQPEHVISQGRGKTL,train_WT_idx002901,"2,6-dimethoxyphenol" +train_WT_idx002902,train,O=C([O-])C(=O)CS,MASTLFSRTFLAASHRLITPSLPQKIFNPATFLSRSLHSQLGSASTAYKSTTWARRAMASTGVETKAGYSTSSVSTSEPVVSVDWLHANLREPDLKILDASWYMPDEQRNPIQEYQVAHIPRALFFDLDGISDRKTSLPHMLPTEEAFAAGCSALGIDNKDEVVVYDGKGIFSAARVWWMFRVFGHEKVWVLDGGLPRWRASGYDVESSASGDAILKASAASEAIEKIYQGQTVSPITFQTKFQPHLVWTLDQVKNNMEDPTYQHIDARSKARFDGTAPEPRKGIRSGHIPGSKCIPFPQMFDSCNTLLPAEELKKRFDQEDISLDKPIMASCGTGVTACILAMGLHRLGKTDVPIYDGSWTEWATQPDLPIESVESSS,train_WT_idx002902,"2,6-dimethoxyphenol" +train_WT_idx002903,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKFIIKLFPEITIKSQSVRLRFIKILTGNIRNVLKHYDETLAVVRHWDNIEVRAKDENQRLAIRDALTRIPGIHHILEVEDVPFTDMHDIFEKALVQYRDQLEGKTFCVRVKRRGKHDFSSIDVERYVGGGLNQHIESARVKLTNPDVTVHLEVEDDRLLLIKGRYEGIGGFPIGTQEDVLSLISGGFDSGVSSYMLMRRGCRVHYCFFNLGGAAHEIGVRQVAHYLWNRFGSSHRVRFVAINFEPVVGEILEKIDDGQMGVILKRMMVRAASKVAERYGVQALVTGEALGQVSSQTLTNLRLIDNVSDTLILRPLISYDKEHIINLARQIGTEDFARTMPEYCGVISKSPTVKAVKSKIEAEEEKFDFSILDKVVEEANNVDIREIAQQTEQEVVEVETVNGFGPNDVILDIRSIDEQEDKPLKVEGIDVVSLPFYKLSTKFGDLDQNKTWLLWCERGVMSRLQALYLREQGFNNVKVYRP,train_WT_idx002903,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002904,train,CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,MDGPAEPQIPGLWDTYEDDISEISQKLPGEYFRYKGVPFPVGLYSLESISLAENTQDVRDDDIFIITYPKSGTTWMIEIICLILKEGDPSWIRSVPIWERAPWCETIVGAFSLPDQYSPRLMSSHLPIQIFTKAFFSSKAKVIYMGRNPRDVVVSLYHYSKIAGQLKDPGTPDQFLRDFLKGEVQFGSWFDHIKGWLRMKGKDNFLFITYEELQQDLQGSVERICGFLGRPLGKEALGSVVAHSTFSAMKANTMSNYTLLPPSLLDHRRGAFLRKGVCGDWKNHFTVAQSEAFDRAYRKQMRGMPTFPWDEDPEEDGSPDPEPSPEPEPKPSLEPNTSLEREPRPNSSPSPSPGQASETPHPRPS,train_WT_idx002904,cu2+ +train_WT_idx002905,train,CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,MNSELDYYEKFEEVHGILMYKDFVKYWDNVEAFQARPDDLVIATYPKSGTTWVSEIVYMIYKEGDVEKCKEDVIFNRIPFLECRKENLMNGVKQLDEMNSPRIVKTHLPPELLPASFWEKDCKIIYLCRNAKDVAVSFYYFFLMVAGHPNPGSFPEFVEKFMQGQVPYGSWYKHVKSWWEKGKSPRVLFLFYEDLKEDIRKEVIKLIHFLERKPSEELVDRIIHHTSFQEMKNNPSTNYTTLPDEIMNQKLSPFMRKGITGDWKNHFTVALNEKFDKHYEQQMKESTLKFRTEI,train_WT_idx002905,cu2+ +train_WT_idx002906,train,CC(C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)O,MSDDFLWFEGIAFPTMGFRSETLRKVRDEFVIRDEDVIILTYPKSGTNWLAEILCLMHSKGDAKWIQSVPIWERSPWVESEIGYTALSETESPRLFSSHLPIQLFPKSFFSSKAKVIYLMRNPRDVLVSGYFFWKNMKFIKKPKSWEEYFEWFCQGTVLYGSWFDHIHGWMPMREEKNFLLLSYEELKQDTGRTIEKICQFLGKTLEPEELNLILKNSSFQSMKENKMSNYSLLSVDYVVDKAQLLRKGVSGDWKNHFTVAQAEDFDKLFQEKMADLPRELFPWE,train_WT_idx002906,cu2+ +train_WT_idx002907,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O,MEDIIKTLPQHTCSFLKHRFTLYKYKDAWNHQEFLEGRILSEQKFKAHPNDVFLASYPKSGTTWLKALAFAIITREKFDDSTSPLLTTMPHDCIPLLEKDLEKIQENQRNSLYTPISTHFHYKSLPESARTSNCKIVYIYRNMKDVIVSYYHFLRQIVKLSVEEAPFEEAFDEFCQGISSCGPYWEHIKGYWKASLEKPEIFLFLKYEDMKKDPVPSVKKLADFIGHPFTPKEEEAGVIEDIVKLCSFEKLSSLEVNKSGMHRPEEAHSIENRLYFRKGKDGDWKNYFTDEMTQKIDKLIDEKLGATGLVLK,train_WT_idx002907,cu2+ +train_WT_idx002908,train,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,MEDIIKTLPQHTCSFLKHRFTLYKYKDAWNHQEFLEGRILSEQKFKAHPNDVFLASYPKSGTTWLKALAFAIITREKFDDSTSPLLTTMPHDCIPLLEKDLEKIQENQRNSLYTPISTHFHYKSLPESARTSNCKIVYIYRNMKDVIVSYYHFLRQIVKLSVEEAPFEEAFDEFCQGISSCGPYWEHIKGYWKASLEKPEIFLFLKYEDMKKDPVPSVKKLADFIGHPFTPKEEEAGVIEDIVKLCSFEKLSSLEVNKSGMHRPEEAHSIENRLYFRKGKDGDWKNYFTDEMTQKIDKLIDEKLGATGLVLK,train_WT_idx002908,syringaldazine +train_WT_idx002910,train,COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O,MEDIIKTLPQHTCSFLKHRFTLYKYKDAWNHQEFLEGRILSEQKFKAHPNDVFLASYPKSGTTWLKALAFAIITREKFDDSTSPLLTTMPHDCIPLLEKDLEKIQENQRNSLYTPISTHFHYKSLPESARTSNCKIVYIYRNMKDVIVSYYHFLRQIVKLSVEEAPFEEAFDEFCQGISSCGPYWEHIKGYWKASLEKPEIFLFLKYEDMKKDPVPSVKKLADFIGHPFTPKEEEAGVIEDIVKLCSFEKLSSLEVNKSGMHRPEEAHSIENRLYFRKGKDGDWKNYFTDEMTQKIDKLIDEKLGATGLVLK,train_WT_idx002910,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002911,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O,MNSELDYYEKFEEVHGILMYKDFVKYWDNVEAFQARPDDLVIATYPKSGTTWVSEIVYMIYKEGDVEKCKEDVIFNRIPFLECRKENLMNGVKQLDEMNSPRIVKTHLPPELLPASFWEKDCKIIYLCRNAKDVAVSFYYFFLMVAGHPNPGSFPEFVEKFMQGQVPYGSWYKHVKSWWEKGKSPRVLFLFYEDLKEDIRKEVIKLIHFLERKPSEELVDRIIHHTSFQEMKNNPSTNYTTLPDEIMNQKLSPFMRKGITGDWKNHFTVALNEKFDKHYEQQMKESTLKFRTEI,train_WT_idx002911,"2,6-dimethoxyphenol" +train_WT_idx002912,train,C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O,METSMPEYYEVFGEFRGVLMDKRFTKYWEDVEMFLARPDDLVIATYPKSGTTWISEVVYMIYKEGDVEKCKEDAIFNRIPYLECRNEDLINGIKQLKEKESPRIVKTHLPPKLLPASFWEKNCKMIYLCRNAKDVAVSYYYFLLMITSYPNPKSFSEFVEKFMQGQVPYGSWYDHVKAWWEKSKNSRVLFMFYEDMKEDIRREVVKLIEFLERKPSAELVDRIIQHTSFQEMKNNPSTNYTMMPEEMMNQKVSPFMRKGIIGDWKNHFPEALRERFDEHYKQQMKDCTVKFRMEL,train_WT_idx002912,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002914,train,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MTERIRNVALRSKVCPAETASELIKHGDVVGTSGFTGAGYPKEVPKALAQRMEAAHDRGEKYQISLITGASTGPQLDGELAKANGVYFRSPFNTDATMRNRINAGETEYFDNHLGQVAGRAVQGNYGKFNIALVEATAITEDGGIVPTSSVGNSQTFLNLAEKVIIEVNEWQNPMLEGIHDIWDGNVSGVPTRDIVPIVRADQRVGGPVLRVNPDKIAAIVRTNDRDRNAPFAAPDETAKAIAGYLLDFFGHEVKQNRLPPSLLPLQSGVGNVANAVLEGLKEGPFENLVGYSEVIQDGMLAMLDSGRMRIASASSFSLSPEAAEEINNRMDFFRSKIILRQQDVSNSPGIIRRLGCIAMNGMIEADIYGNVNSTRVMGSKMMNGIGGSGDFARSSYLSIFLSPSTAKGGKISAIVPMAAHVDHIMQDAQIFVTEQGLADLRGLSPVQRAREIISKCAHPDYRPMLQDYFDRALKNSFGKHTPHLLTEALSWHQRFIDTGTMLPS,train_WT_idx002914,syringaldazine +train_WT_idx002915,train,CC(=O)[O-],MTERIRNVALRSKVCPAETASELIKHGDVVGTSGFTGAGYPKEVPKALAQRMEAAHDRGEKYQISLITGASTGPQLDGELAKANGVYFRSPFNTDATMRNRINAGETEYFDNHLGQVAGRAVQGNYGKFNIALVEATAITEDGGIVPTSSVGNSQTFLNLAEKVIIEVNEWQNPMLEGIHDIWDGNVSGVPTRDIVPIVRADQRVGGPVLRVNPDKIAAIVRTNDRDRNAPFAAPDETAKAIAGYLLDFFGHEVKQNRLPPSLLPLQSGVGNVANAVLEGLKEGPFENLVGYSEVIQDGMLAMLDSGRMRIASASSFSLSPEAAEEINNRMDFFRSKIILRQQDVSNSPGIIRRLGCIAMNGMIEADIYGNVNSTRVMGSKMMNGIGGSGDFARSSYLSIFLSPSTAKGGKISAIVPMAAHVDHIMQDAQIFVTEQGLADLRGLSPVQRAREIISKCAHPDYRPMLQDYFDRALKNSFGKHTPHLLTEALSWHQRFIDTGTMLPS,train_WT_idx002915,guaiacol +train_WT_idx002916,train,CCC(=O)[O-],MTERIRNVALRSKVCPAETASELIKHGDVVGTSGFTGAGYPKEVPKALAQRMEAAHDRGEKYQISLITGASTGPQLDGELAKANGVYFRSPFNTDATMRNRINAGETEYFDNHLGQVAGRAVQGNYGKFNIALVEATAITEDGGIVPTSSVGNSQTFLNLAEKVIIEVNEWQNPMLEGIHDIWDGNVSGVPTRDIVPIVRADQRVGGPVLRVNPDKIAAIVRTNDRDRNAPFAAPDETAKAIAGYLLDFFGHEVKQNRLPPSLLPLQSGVGNVANAVLEGLKEGPFENLVGYSEVIQDGMLAMLDSGRMRIASASSFSLSPEAAEEINNRMDFFRSKIILRQQDVSNSPGIIRRLGCIAMNGMIEADIYGNVNSTRVMGSKMMNGIGGSGDFARSSYLSIFLSPSTAKGGKISAIVPMAAHVDHIMQDAQIFVTEQGLADLRGLSPVQRAREIISKCAHPDYRPMLQDYFDRALKNSFGKHTPHLLTEALSWHQRFIDTGTMLPS,train_WT_idx002916,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002917,train,O=C([O-])C[C@H](O)C(=O)[O-],MTERIRNVALRSKVCPAETASELIKHGDVVGTSGFTGAGYPKEVPKALAQRMEAAHDRGEKYQISLITGASTGPQLDGELAKANGVYFRSPFNTDATMRNRINAGETEYFDNHLGQVAGRAVQGNYGKFNIALVEATAITEDGGIVPTSSVGNSQTFLNLAEKVIIEVNEWQNPMLEGIHDIWDGNVSGVPTRDIVPIVRADQRVGGPVLRVNPDKIAAIVRTNDRDRNAPFAAPDETAKAIAGYLLDFFGHEVKQNRLPPSLLPLQSGVGNVANAVLEGLKEGPFENLVGYSEVIQDGMLAMLDSGRMRIASASSFSLSPEAAEEINNRMDFFRSKIILRQQDVSNSPGIIRRLGCIAMNGMIEADIYGNVNSTRVMGSKMMNGIGGSGDFARSSYLSIFLSPSTAKGGKISAIVPMAAHVDHIMQDAQIFVTEQGLADLRGLSPVQRAREIISKCAHPDYRPMLQDYFDRALKNSFGKHTPHLLTEALSWHQRFIDTGTMLPS,train_WT_idx002917,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002918,train,O=C([O-])CCC(=O)CC(=O)[O-],MAELLTLREAVERFVNDGDTVALEGFTHLIPTAASHEIIRQGKKDLHLVRMTPDLVYDLLIGAGCARKLTFSWGGNPGVGSLHRLRDAVEKGWPNALEIDEHSHADLANSYVAGASGLPFAVLRAYAGSDLPKVNPNIKFINCPFTGEQLAAVPSVRPDVTVIHAQKADRKGNVLLWGILGVQKEAALAAKRCIVTVEEIVDDLNAPMNSCVLPTWALSAVCHVPGGSHPSYAHGYYERDNRFYQAWDPIARDRETFTAWIDEYIRGTKDFSEFQAKIAEGK,train_WT_idx002918,"2,6-dimethoxyphenol" +train_WT_idx002919,train,O=C([O-])CCC(=O)CC(=O)[O-],MSAYSTNEMMTVAAARRLKNGAVCFVGIGLPSKAANLARLTSSPDVVLIYESGPIGAKPTVLPLSIGDGELAETADTVVPTGEIFRYWLQGGRIDVGFLGAAQVDRFGNINTTVIGDYNKPKVRLPGAGGAPEIAGSAKEVLIILKQSHRTFVDKLAFITSVGHGEGGDHRKQLGLPGKGPVAIITDLCIMEPEAGSNEFIVTSLHPGVTREQVIENTGWAIRFAEQVKETAAPTEVELEALRALEARTAAAHGQQGGEE,train_WT_idx002919,syringaldazine +train_WT_idx002920,train,CCCCCCCCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1,MQRPVELEVDGLVLRGMEH,train_WT_idx002920,"2,6-dimethoxyphenol" +train_WT_idx002921,train,CC(=O)Oc1ccc([N+](=O)[O-])cc1,MWLRAFILATLSASAAWGHPSSPPVVDTVHGKVLGKFVSLEGFAQPVAIFLGIPFAKPPLGPLRFTPPQPAEPWSFVKNATSYPPMCTQDPKAGQLLSELFTNRKENIPLKLSEDCLYLNIYTPADLTKKNRLPVMVWIHGGGLMVGAASTYDGLALAAHENVVVVTIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALRWVQDNIASFGGNPGSVTIFGESAGGESVSVLVLSPLAKNLFHRAISESGVALTSVLVKKGDVKPLAEQIAITAGCKTTTSAVMVHCLRQKTEEELLETTLKMKFLSLDLQGDPRESQPLLGTVIDGMLLLKTPEELQAERNFHTVPYMVGINKQEFGWLIPMQLMSYPLSEGQLDQKTAMSLLWKSYPLVCIAKELIPEATEKYLGGTDDTVKKKDLFLDLIADVMFGVPSVIVARNHRDAGAPTYMYEFQYRPSFSSDMKPKTVIGDHGDELFSVFGAPFLKEGASEEEIRLSKMVMKFWANFARNGNPNGEGLPHWPEYNQKEGYLQIGANTQAAQKLKDKEVAFWTNLFAKKAVEKPPQTEHIEL,train_WT_idx002921,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002922,train,CC(C)=CC1C(C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C,MWLRAFILATLSASAAWGHPSSPPVVDTVHGKVLGKFVSLEGFAQPVAIFLGIPFAKPPLGPLRFTPPQPAEPWSFVKNATSYPPMCTQDPKAGQLLSELFTNRKENIPLKLSEDCLYLNIYTPADLTKKNRLPVMVWIHGGGLMVGAASTYDGLALAAHENVVVVTIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALRWVQDNIASFGGNPGSVTIFGESAGGESVSVLVLSPLAKNLFHRAISESGVALTSVLVKKGDVKPLAEQIAITAGCKTTTSAVMVHCLRQKTEEELLETTLKMKFLSLDLQGDPRESQPLLGTVIDGMLLLKTPEELQAERNFHTVPYMVGINKQEFGWLIPMQLMSYPLSEGQLDQKTAMSLLWKSYPLVCIAKELIPEATEKYLGGTDDTVKKKDLFLDLIADVMFGVPSVIVARNHRDAGAPTYMYEFQYRPSFSSDMKPKTVIGDHGDELFSVFGAPFLKEGASEEEIRLSKMVMKFWANFARNGNPNGEGLPHWPEYNQKEGYLQIGANTQAAQKLKDKEVAFWTNLFAKKAVEKPPQTEHIEL,train_WT_idx002922,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002923,train,CC(C)=CC1C(C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C,MWLCALALASLAACTAWGHPSAPPVVDTVHGKVLGKFVSLEGFAQPVAVFLGVPFAKPPLGSLRFAPPQPAESWSHVKNTTSYPPMCSQDAVSGHMLSELFTNRKENIPLKFSEDCLYLNIYTPADLTKRGRLPVMVWIHGGGLMVGGASTYDGLALSAHENVVVVTIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALRWVQDNIANFGGDPGSVTIFGESAGGQSVSILLLSPLTKNLFHRAISESGVALLSSLFRKNTKSLAEKIAIEAGCKTTTSAVMVHCLRQKTEEELMEVTLKMKFMALDLVGDPKENTAFLTTVIDGVLLPKAPAEILAEKKYNMLPYMVGINQQEFGWIIPMQMLGYPLSEGKLDQKTATELLWKSYPIVNVSKELTPVATEKYLGGTDDPVKKKDLFLDMLADLLFGVPSVNVARHHRDAGAPTYMYEYRYRPSFSSDMRPKTVIGDHGDEIFSVLGAPFLKEGATEEEIKLSKMVMKYWANFARNGNPNGEGLPQWPAYDYKEGYLQIGATTQAAQKLKDKEVAFWTELWAKEAARPRETEHIEL,train_WT_idx002923,syringaldazine +train_WT_idx002924,train,COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1,MWLRAFILATLSASAAWGHPSSPPVVDTVHGKVLGKFVSLEGFAQPVAIFLGIPFAKPPLGPLRFTPPQPAEPWSFVKNATSYPPMCTQDPKAGQLLSELFTNRKENIPLKLSEDCLYLNIYTPADLTKKNRLPVMVWIHGGGLMVGAASTYDGLALAAHENVVVVTIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALRWVQDNIASFGGNPGSVTIFGESAGGESVSVLVLSPLAKNLFHRAISESGVALTSVLVKKGDVKPLAEQIAITAGCKTTTSAVMVHCLRQKTEEELLETTLKMKFLSLDLQGDPRESQPLLGTVIDGMLLLKTPEELQAERNFHTVPYMVGINKQEFGWLIPMQLMSYPLSEGQLDQKTAMSLLWKSYPLVCIAKELIPEATEKYLGGTDDTVKKKDLFLDLIADVMFGVPSVIVARNHRDAGAPTYMYEFQYRPSFSSDMKPKTVIGDHGDELFSVFGAPFLKEGASEEEIRLSKMVMKFWANFARNGNPNGEGLPHWPEYNQKEGYLQIGANTQAAQKLKDKEVAFWTNLFAKKAVEKPPQTEHIEL,train_WT_idx002924,l-dopa +train_WT_idx002925,train,COC(=O)[C@@H](c1ccccc1)[C@@H]1CCCCN1,MWLRAFILATLSASAAWGHPSSPPVVDTVHGKVLGKFVSLEGFAQPVAIFLGIPFAKPPLGPLRFTPPQPAEPWSFVKNATSYPPMCTQDPKAGQLLSELFTNRKENIPLKLSEDCLYLNIYTPADLTKKNRLPVMVWIHGGGLMVGAASTYDGLALAAHENVVVVTIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALRWVQDNIASFGGNPGSVTIFGESAGGESVSVLVLSPLAKNLFHRAISESGVALTSVLVKKGDVKPLAEQIAITAGCKTTTSAVMVHCLRQKTEEELLETTLKMKFLSLDLQGDPRESQPLLGTVIDGMLLLKTPEELQAERNFHTVPYMVGINKQEFGWLIPMQLMSYPLSEGQLDQKTAMSLLWKSYPLVCIAKELIPEATEKYLGGTDDTVKKKDLFLDLIADVMFGVPSVIVARNHRDAGAPTYMYEFQYRPSFSSDMKPKTVIGDHGDELFSVFGAPFLKEGASEEEIRLSKMVMKFWANFARNGNPNGEGLPHWPEYNQKEGYLQIGANTQAAQKLKDKEVAFWTNLFAKKAVEKPPQTEHIEL,train_WT_idx002925,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002926,train,CC(=O)Oc1ccc([N+](=O)[O-])cc1,MNNIWWQTKGQGNVHLVLLHGWGLNAEVWRCIDEELSSHFTLHLVDLPGFGRSRGFGALSLADMAEAVLQQAPDKAIWLGWSLGGLVASQIALTHPERVQALVTVASSPCFSARDEWPGIKPDVLAGFQQQLSDDFQRTVERFLALQTMGTETARQDARALKKTVLALPMPEVDVLNGGLEILKTVDLRQPLQNVSMPFLRLYGYLDGLVPRKVVPMLDKLWPHSESYIFAKAAHAPFISHPAEFCHLLVALKQRV,train_WT_idx002926,"2,6-dimethoxyphenol" +train_WT_idx002927,train,CCC(=O)Oc1ccc([N+](=O)[O-])cc1,MNNIWWQTKGQGNVHLVLLHGWGLNAEVWRCIDEELSSHFTLHLVDLPGFGRSRGFGALSLADMAEAVLQQAPDKAIWLGWSLGGLVASQIALTHPERVQALVTVASSPCFSARDEWPGIKPDVLAGFQQQLSDDFQRTVERFLALQTMGTETARQDARALKKTVLALPMPEVDVLNGGLEILKTVDLRQPLQNVSMPFLRLYGYLDGLVPRKVVPMLDKLWPHSESYIFAKAAHAPFISHPAEFCHLLVALKQRV,train_WT_idx002927,cu2+ +train_WT_idx002928,train,CCCC(=O)Oc1ccc([N+](=O)[O-])cc1,MNNIWWQTKGQGNVHLVLLHGWGLNAEVWRCIDEELSSHFTLHLVDLPGFGRSRGFGALSLADMAEAVLQQAPDKAIWLGWSLGGLVASQIALTHPERVQALVTVASSPCFSARDEWPGIKPDVLAGFQQQLSDDFQRTVERFLALQTMGTETARQDARALKKTVLALPMPEVDVLNGGLEILKTVDLRQPLQNVSMPFLRLYGYLDGLVPRKVVPMLDKLWPHSESYIFAKAAHAPFISHPAEFCHLLVALKQRV,train_WT_idx002928,cu2+ +train_WT_idx002931,train,N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1,MWLLPLVLTSLASSATWAGQPASPPVVDTAQGRVLGKYVSLEGLAQPVAVFLGVPFAKPPLGSLRFAPPQPAEPWSFVKNTTSYPPMCCQDPVVEQMTSDLFTNGKERLTLEFSEDCLYLNIYTPADLTKRGRLPVMVWIHGGGLVLGGAPMYDGVVLAAHENVVVVAIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALHWVQENIANFGGDPGSVTIFGESAGGESVSVLVLSPLAKNLFHRAISESGVALTVALVRKDMKAAAKQIAVLAGCKTTTSAVFVHCLRQKSEDELLDLTLKMKFLTLDFHGDQRESHPFLPTVVDGVLLPKMPEEILAEKDFNTVPYIVGINKQEFGWLLPTMMGFPLSEGKLDQKTATSLLWKSYPIANIPEELTPVATDKYLGGTDDPVKKKDLFLDLMGDVVFGVPSVTVARQHRDAGAPTYMYEFQYRPSFSSDKKPKTVIGDHGDEIFSVFGFPLLKGDAPEEEVSLSKTVMKFWANFARSGNPNGEGLPHWPMYDQEEGYLQIGVNTQAAKRLKGEEVAFWNDLLSKEAAKKPPKIKHAEL,train_WT_idx002931,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002932,train,CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC,MWLRAFILATLSASAAWGHPSSPPVVDTVHGKVLGKFVSLEGFAQPVAIFLGIPFAKPPLGPLRFTPPQPAEPWSFVKNATSYPPMCTQDPKAGQLLSELFTNRKENIPLKLSEDCLYLNIYTPADLTKKNRLPVMVWIHGGGLMVGAASTYDGLALAAHENVVVVTIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALRWVQDNIASFGGNPGSVTIFGESAGGESVSVLVLSPLAKNLFHRAISESGVALTSVLVKKGDVKPLAEQIAITAGCKTTTSAVMVHCLRQKTEEELLETTLKMKFLSLDLQGDPRESQPLLGTVIDGMLLLKTPEELQAERNFHTVPYMVGINKQEFGWLIPMQLMSYPLSEGQLDQKTAMSLLWKSYPLVCIAKELIPEATEKYLGGTDDTVKKKDLFLDLIADVMFGVPSVIVARNHRDAGAPTYMYEFQYRPSFSSDMKPKTVIGDHGDELFSVFGAPFLKEGASEEEIRLSKMVMKFWANFARNGNPNGEGLPHWPEYNQKEGYLQIGANTQAAQKLKDKEVAFWTNLFAKKAVEKPPQTEHIEL,train_WT_idx002932,"2,6-dimethoxyphenol" +train_WT_idx002934,train,CCCCCCC(=O)Oc1ccc2c(C)cc(=O)oc2c1,MSNDHLETTGSSDPNTNLLKYLPIVLNPDRTITRPIQIPSTAASPDPTSSSPVLTKDLALNPLHNTFVRLFLPRHALYNSAKLPLVVYFHGGGFILFSAASTIFHDFCCEMAVHAGVVIASVDYRLAPEHRLPAAYDDAMEALQWIKDSRDEWLTNFADFSNCFIMGESAGGNIAYHAGLRAAAVADELLPLKIKGLVLDEPGFGGSKRTGSELRLANDSRLPTFVLDLIWELSLPMGADRDHEYCNPTAESEPLYSFDKIRSLGWRVMVVGCHGDPMIDRQMELAERLEKKGVDVVAQFDVGGYHAVKLEDPEKAKQFFVILKKFVVDSCTTKL,train_WT_idx002934,cu2+ +train_WT_idx002935,train,CCCCCCCCCCCC(=O)Oc1ccc2c(C)cc(=O)oc2c1,MSNDHLETTGSSDPNTNLLKYLPIVLNPDRTITRPIQIPSTAASPDPTSSSPVLTKDLALNPLHNTFVRLFLPRHALYNSAKLPLVVYFHGGGFILFSAASTIFHDFCCEMAVHAGVVIASVDYRLAPEHRLPAAYDDAMEALQWIKDSRDEWLTNFADFSNCFIMGESAGGNIAYHAGLRAAAVADELLPLKIKGLVLDEPGFGGSKRTGSELRLANDSRLPTFVLDLIWELSLPMGADRDHEYCNPTAESEPLYSFDKIRSLGWRVMVVGCHGDPMIDRQMELAERLEKKGVDVVAQFDVGGYHAVKLEDPEKAKQFFVILKKFVVDSCTTKL,train_WT_idx002935,"2,6-dimethoxyphenol" +train_WT_idx002937,train,CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC,MWLRAFILATLSASAAW,train_WT_idx002937,catechol +train_WT_idx002938,train,CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC,PLTPCPVQTPRLGKALIHCWTDPGQPLGEQQRVRRQRTETSEPTMRLHRLRARLSAVACGLLLLLVRGQGQDSASPIRTTHTGQVLGSLVHVKGANAGVQTFLGIPFAKPPLGPLRFAPPEPPESWSGVRDGTTHPAMCLQDLTAVESEFLSQFNMTFPSDSMSEDCLYLSIYTPAHSHEGSNLPVMVWIHGGALVFGMASLYDGSMLAALENVVVVIIQYRLGVLGFFSTGDKHATGNWGYLDQVAALRWVQQNIAHFGGNPDRVTIFGESAGGTSVSSLVVSPISQGLFHGAIMESGVALLPGLIASSADVISTVVANLSACDQVDSEALVGCLRGKSKEEILAINKPFKMIPGVVDGVFLPRHPQELLASADFQPVPSIVGVNNNEFGWLIPKVMRIYDTQKEMDREASQAALQKMLTLLMLPPTFGDLLREEYIGDNGDPQTLQAQFQEMMADSMFVIPALQVAHFQCSRAPVYFYEFQHQPSWLKNIRPPHMKADHVKFTEEEEQLSRKMMKYWANFARNGNPNGEGLPHWPLFDQEEQYLQLNLQPAVGRALKAHRLQFWKKALPQKIQELEEPEERHTEL,train_WT_idx002938,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002939,train,CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC,MERAVRVESGVLVGVVCLLLACPATATGPEVAQPEVDTTLGRVRGRQVGVKGTDRLVNVFLGIPFAQPPLGPDRFSAPHPAQPWEGVRDASTAPPMCLQDVESMNSSRFVLNGKQQIFSVSEDCLVLNVYSPAEVPAGSGRPVMVWVHGGALITGAATSYDGSALAAYGDVVVVTVQYRLGVLGFFSTGDEHAPGNQGFLDVVAALRWVQENIAPFGGDLNCVTVFGGSAGGSIISGLVLSPVAAGLFHRAITQSGVITTPGIIDSHPWPLAQKIANTLACSSSSPAEMVQCLQQKEGEELVLSKKLKNTIYPLTVDGTVFPKSPKELLKEKPFHSVPFLMGVNNHEFSWLIPRGWGLLDTMEQMSREDMLAISTPVLTSLDVPPEMMPTVIDEYLGSNSDAQAKCQAFQEFMGDVFINVPTVSFSRYLRDSGSPVFFYEFQHRPSSFAKIKPAWVKADHGAEGAFVFGGPFLMDESSRLAFPEATEEEKQLSLTMMAQWTHFARTGDPNSKALPPWPQFNQAEQYLEINPVPRAGQKFREAWMQFWSETLPSKIQQWHQKQKNRKAQEDL,train_WT_idx002939,"2,6-dimethoxyphenol" +train_WT_idx002940,train,CCc1ccc(OC(O)=NN2CCCCC2)c2cc3c(nc12)-c1cc2c(c(=O)n1C3)COC(=O)[C@]2(O)CC,MERAVRVESGVLVGVVCLLLACPATATGPEVAQPEVDTTLGRVRGRQVGVKGTDRLVNVFLGIPFAQPPLGPDRFSAPHPAQPWEGVRDASTAPPMCLQDVESMNSSRFVLNGKQQIFSVSEDCLVLNVYSPAEVPAGSGRPVMVWVHGGALITGAATSYDGSALAAYGDVVVVTVQYRLGVLGFFSTGDEHAPGNQGFLDVVAALRWVQENIAPFGGDLNCVTVFGGSAGGSIISGLVLSPVAAGLFHRAITQSGVITTPGIIDSHPWPLAQKIANTLACSSSSPAEMVQCLQQKEGEELVLSKKLKNTIYPLTVDGTVFPKSPKELLKEKPFHSVPFLMGVNNHEFSWLIPRGWGLLDTMEQMSREDMLAISTPVLTSLDVPPEMMPTVIDEYLGSNSDAQAKCQAFQEFMGDVFINVPTVSFSRYLRDSGSPVFFYEFQHRPSSFAKIKPAWVKADHGAEGAFVFGGPFLMDESSRLAFPEATEEEKQLSLTMMAQWTHFARTGDPNSKALPPWPQFNQAEQYLEINPVPRAGQKFREAWMQFWSETLPSKIQQWHQKQKNRKAQEDL,train_WT_idx002940,guaiacol +train_WT_idx002941,train,CCC(=O)OCC(COC(=O)CC)OC(=O)CC,MWLLPLVLTSLASSATWAGQPASPPVVDTAQGRVLGKYVSLEGLAQPVAVFLGVPFAKPPLGSLRFAPPQPAEPWSFVKNTTSYPPMCCQDPVVEQMTSDLFTNGKERLTLEFSEDCLYLNIYTPADLTKRGRLPVMVWIHGGGLVLGGAPMYDGVVLAAHENVVVVAIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALHWVQENIANFGGDPGSVTIFGESAGGESVSVLVLSPLAKNLFHRAISESGVALTVALVRKDMKAAAKQIAVLAGCKTTTSAVFVHCLRQKSEDELLDLTLKMKFLTLDFHGDQRESHPFLPTVVDGVLLPKMPEEILAEKDFNTVPYIVGINKQEFGWLLPTMMGFPLSEGKLDQKTATSLLWKSYPIANIPEELTPVATDKYLGGTDDPVKKKDLFLDLMGDVVFGVPSVTVARQHRDAGAPTYMYEFQYRPSFSSDKKPKTVIGDHGDEIFSVFGFPLLKGDAPEEEVSLSKTVMKFWANFARSGNPNGEGLPHWPMYDQEEGYLQIGVNTQAAKRLKGEEVAFWNDLLSKEAAKKPPKIKHAEL,train_WT_idx002941,i- +train_WT_idx002942,train,CCC(=O)OCC(COC(=O)CC)OC(=O)CC,MLHLVCLALLCHVARGLPTQASHNAQPVINLGYARYQGVRLEAGVDEFLGMRYASPPIGDLRFRAPQDPPANQTLQSATEYGPICIGLDEEESPGDISEDCLFINVFKPSTATSQSKLPVWLFIQGGGYAENSNANYNGTQVIQASDDVIVFVTFNYRVGALGFLASEKVRQNGDLNAGLLDQRKALRWVKQYIEQFGGDPDHIVIHGVSAGAGSVAYHLSAYGGKDEGLFIGAIVESSFWPTQRTVSEMEFQFERFVNDTGCSSARDSLECLREQDIATIQKGNTGSPFPGGSSSPLPDWYFLPVTDGSLVPDELYNAFDAGNFIKVPVLVGDDTDEGSNFAYNASSSADVSRFFKNNYPNLTSQQLNEINQVYPRGKLLPRHAAYFGASSAAYGDATFTCPGNHVASSAARYLPNSVWNYRVNIIDESNIAGGIGVPHTFELPAIFGAGSTGTLSSDSSYLTYNAAIIPVTMHYFISFVQTLNPNTYRYATAPEWNTWGNGQRLRLQTNDTAMEAVPESSLQDCAFWKSLTVPMEV,train_WT_idx002942,i- +train_WT_idx002943,train,CCC(=O)OCC(COC(=O)CC)OC(=O)CC,MVLKQRANYLGFLIVFFTAFLVEAVPIKRQSNSTVDSLPPLIPSRTSAPSSSPSTTDPEAPAMSRNGPLPSDVETKYGMALNATSYPDSVVQAMSIDGGIRAATSQEINELTYYTTLSANSYCRTVIPGATWDCIHCDATEDLKIIKTWSTLIYDTNAMVARGDSEKTIYIVFRGSSSIRNWIADLTFVPVSYPPVSGTKVHKGFLDSYGEVQNELVATVLDQFKQYPSYKVAVTGHSLGGATALLCALDLYQREEGLSSSNLFLYTQGQPRVGDPAFANYVVSTGIPYRRTVNERDIVPHLPPAAFGFLHAGEEYWITDNSPETVQVCTSDLETSDCSNSIVPFTSVLDHLSYFGINTGLCT,train_WT_idx002943,guaiacol +train_WT_idx002944,train,CCC(=O)OCC(COC(=O)CC)OC(=O)CC,MRSSLVLFFVSAWTALASPIRREVSQDLFNQFNLFAQYSAAAYCGKNNDAPAGTNITCTGNACPEVEKADATFLYSFEDSGVGDVTGFLALDNTNKLIVLSFRGSRSIENWIGNLNFDLKEINDICSGCRGHDGFTSSWRSVADTLRQKVEDAVREHPDYRVVFTGHSLGGALATVAGADLRGNGYDIDVFSYGAPRVGNRAFAEFLTVQTGGTLYRITHTNDIVPRLPPREFGYSHSSPEYWIKSGTLVPVTRNDIVKIEGIDATGGNNQPNIPDIPAHLWYFGLIGTCL,train_WT_idx002944,"1,2,3-trihydroxybenzene" +train_WT_idx002945,train,CCC(=O)OCC(COC(=O)CC)OC(=O)CC,AEVCYSHLGCFSDEKPWAGTSQRPIKSLPSDPKKINTRFLLYTNENQNSYQLITATDIATIKASNFNLNRKTRFIIHGFTDSGENSWLSDMCKNMFQVEKVNCICVDWKGGSKAQYSQASQNIRVVGAEVAYLVQVLSTSLNYAPENVHIIGHSLGAHTAGEAGKRLNGLVGRITGLDPAEPYFQDTPEEVRLDPSDAKFVDVIHTDISPILPSLGFGMSQKVGHMDFFPNGGKDMPGCKTGISCNHHRSIEYYHSSILNPEGFLGYPCASYDEFQESGCFPCPAKGCPKMGHFADQYPGKTNAVEQTFFLNTGASDNFTRWRYKVTVTLSGEKDPSGNINVALLGKNGNSAQYQVFKGTLKPDASYTNSIDVELNVGTIQKVTFLWKRSGISVSKPKMGASRITVQSGKDGTKYNFCSSDIVQENVEQTLSPC,train_WT_idx002945,cu2+ +train_WT_idx002946,train,C=COC(=O)CC,MWLLPLVLTSLASSATWAGQPASPPVVDTAQGRVLGKYVSLEGLAQPVAVFLGVPFAKPPLGSLRFAPPQPAEPWSFVKNTTSYPPMCCQDPVVEQMTSDLFTNGKERLTLEFSEDCLYLNIYTPADLTKRGRLPVMVWIHGGGLVLGGAPMYDGVVLAAHENVVVVAIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALHWVQENIANFGGDPGSVTIFGESAGGESVSVLVLSPLAKNLFHRAISESGVALTVALVRKDMKAAAKQIAVLAGCKTTTSAVFVHCLRQKSEDELLDLTLKMKFLTLDFHGDQRESHPFLPTVVDGVLLPKMPEEILAEKDFNTVPYIVGINKQEFGWLLPTMMGFPLSEGKLDQKTATSLLWKSYPIANIPEELTPVATDKYLGGTDDPVKKKDLFLDLMGDVVFGVPSVTVARQHRDAGAPTYMYEFQYRPSFSSDKKPKTVIGDHGDEIFSVFGFPLLKGDAPEEEVSLSKTVMKFWANFARSGNPNGEGLPHWPMYDQEEGYLQIGVNTQAAKRLKGEEVAFWNDLLSKEAAKKPPKIKHAEL,train_WT_idx002946,"2,6-dimethoxyphenol" +train_WT_idx002947,train,C=COC(=O)CC,MPLDPVIQQVLDQLNRMPAPDYKHLSAQQFRSQQSLFPPVKKEPVAEVREFDMDLPGRTLKVRMYRPEGVEPPYPALVYYHGGGWVVGDLETHDPVCRVLAKDGRAVVFSVDYRLAPEHKFPAAVEDAYDALQWIAERAADFHLDPARIAVGGDSAGGNLAAVTSILAKERGGPALAFQLLIYPSTGYDPAHPPASIEENAEGYLLTGGMMLWFRDQYLNSLEELTHPWFSPVLYPDLSGLPPAYIATAQYDPLRDVGKLYAEALNKAGVKVEIENFEDLIHGFAQFYSLSPGATKALVRIAEKLRDALA,train_WT_idx002947,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002948,train,C=COC(=O)CC,MLDMPIDPVYYQLAEYFDSLPKFDQFSSAREYREAINRIYEERNRQLSQHERVERVEDRTIKGRNGDIRVRVYQQKPDSPVLVYYHGGGFVICSIESHDALCRRIARLSNSTVVSVDYRLAPEHKFPAAVYDCYDATKWVAENAEELRIDPSKIFVGGDSAGGNLAAAVSIMARDSGEDFIKHQILIYPVVNFVAPTPSLLEFGEGLWILDQKIMSWFSEQYFSREEDKFNPLASVIFADLENLPPALIITAEYDPLRDEGEVFGQMLRRAGVEASIVRYRGVLHGFINYYPVLKAARDAINQIAALLVFD,train_WT_idx002948,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002949,train,C=COC(=O)CC,MVLKQRANYLGFLIVFFTAFLVEAVPIKRQSNSTVDSLPPLIPSRTSAPSSSPSTTDPEAPAMSRNGPLPSDVETKYGMALNATSYPDSVVQAMSIDGGIRAATSQEINELTYYTTLSANSYCRTVIPGATWDCIHCDATEDLKIIKTWSTLIYDTNAMVARGDSEKTIYIVFRGSSSIRNWIADLTFVPVSYPPVSGTKVHKGFLDSYGEVQNELVATVLDQFKQYPSYKVAVTGHSLGGATALLCALDLYQREEGLSSSNLFLYTQGQPRVGDPAFANYVVSTGIPYRRTVNERDIVPHLPPAAFGFLHAGEEYWITDNSPETVQVCTSDLETSDCSNSIVPFTSVLDHLSYFGINTGLCT,train_WT_idx002949,"2,6-dimethoxyphenol" +train_WT_idx002950,train,C=COC(=O)CCC,MWLLPLVLTSLASSATWAGQPASPPVVDTAQGRVLGKYVSLEGLAQPVAVFLGVPFAKPPLGSLRFAPPQPAEPWSFVKNTTSYPPMCCQDPVVEQMTSDLFTNGKERLTLEFSEDCLYLNIYTPADLTKRGRLPVMVWIHGGGLVLGGAPMYDGVVLAAHENVVVVAIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALHWVQENIANFGGDPGSVTIFGESAGGESVSVLVLSPLAKNLFHRAISESGVALTVALVRKDMKAAAKQIAVLAGCKTTTSAVFVHCLRQKSEDELLDLTLKMKFLTLDFHGDQRESHPFLPTVVDGVLLPKMPEEILAEKDFNTVPYIVGINKQEFGWLLPTMMGFPLSEGKLDQKTATSLLWKSYPIANIPEELTPVATDKYLGGTDDPVKKKDLFLDLMGDVVFGVPSVTVARQHRDAGAPTYMYEFQYRPSFSSDKKPKTVIGDHGDEIFSVFGFPLLKGDAPEEEVSLSKTVMKFWANFARSGNPNGEGLPHWPMYDQEEGYLQIGVNTQAAKRLKGEEVAFWNDLLSKEAAKKPPKIKHAEL,train_WT_idx002950,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002951,train,C=COC(=O)CCC,MLHLVCLALLCHVARGLPTQASHNAQPVINLGYARYQGVRLEAGVDEFLGMRYASPPIGDLRFRAPQDPPANQTLQSATEYGPICIGLDEEESPGDISEDCLFINVFKPSTATSQSKLPVWLFIQGGGYAENSNANYNGTQVIQASDDVIVFVTFNYRVGALGFLASEKVRQNGDLNAGLLDQRKALRWVKQYIEQFGGDPDHIVIHGVSAGAGSVAYHLSAYGGKDEGLFIGAIVESSFWPTQRTVSEMEFQFERFVNDTGCSSARDSLECLREQDIATIQKGNTGSPFPGGSSSPLPDWYFLPVTDGSLVPDELYNAFDAGNFIKVPVLVGDDTDEGSNFAYNASSSADVSRFFKNNYPNLTSQQLNEINQVYPRGKLLPRHAAYFGASSAAYGDATFTCPGNHVASSAARYLPNSVWNYRVNIIDESNIAGGIGVPHTFELPAIFGAGSTGTLSSDSSYLTYNAAIIPVTMHYFISFVQTLNPNTYRYATAPEWNTWGNGQRLRLQTNDTAMEAVPESSLQDCAFWKSLTVPMEV,train_WT_idx002951,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002952,train,C=COC(=O)CCCCCCCCCCC,MLPLWTLSLLLGAVAGKEVCYERLGCFSDDSPWSGITERPLHILPWSPKDVNTRFLLYTNENPNNFQEVAADSSSISGSNFKTNRKTRFIIHGFIDKGEENWLANVCKNLFKVESVNCICVDWKGGSRTGYTQASQNIRIVGAEVAYFVEFLQSAFGYSPSNVHVIGHSLGAHAAGEAGRRTNGTIGRITGLDPAEPCFQGTPELVRLDPSDAKFVDVIHTDGAPIVPNLGFGMSQVVGHLDFFPNGGVEMPGCKKNILSQIVDIDGIWEGTRDFAACNHLRSYKYYTDSIVNPDGFAGFPCASYNVFTANKCFPCPSGGCPQMGHYADRYPGKTNDVGQKFYLDTGDASNFARWRYKVSVTLSGKKVTGHILVSLFGNKGNSKQYEIFKGTLKPDSTHSNEFDSDVDVGDLQMVKFIWYNNVINPTLPRVGASKIIVETNVGKQFNFCSPETVREEVLLTLTPC,train_WT_idx002952,syringaldazine +train_WT_idx002953,train,C=COC(=O)CCCCCCCCCCC,MRSSLVLFFVSAWTALASPIRREVSQDLFNQFNLFAQYSAAAYCGKNNDAPAGTNITCTGNACPEVEKADATFLYSFEDSGVGDVTGFLALDNTNKLIVLSFRGSRSIENWIGNLNFDLKEINDICSGCRGHDGFTSSWRSVADTLRQKVEDAVREHPDYRVVFTGHSLGGALATVAGADLRGNGYDIDVFSYGAPRVGNRAFAEFLTVQTGGTLYRITHTNDIVPRLPPREFGYSHSSPEYWIKSGTLVPVTRNDIVKIEGIDATGGNNQPNIPDIPAHLWYFGLIGTCL,train_WT_idx002953,syringaldazine +train_WT_idx002954,train,C=COC(=O)CCCCCCCCCCC,MAKKDEHLRKPEWLKIKLNTNENYTGLKKLMRENNLHTVCEEAKCPNIHECWAVRRTATFMILGSVCTRACRFCAVKTGLPTELDLQEPERVADSVALMNLKHAVITAVARDDQKDGGAGIFAETVRAIRRKSPFTTIEVLPSDMGGNYDNLKTLMDTRPDILNHNIETVRRLTPRVRARATYDRSLEFLRRAKEMQPDIPTKSSIMIGLGETKEEIIEVMDDLLANNVDIMAIGQYLQPTKKHLKVQKYYHPDEFAELKEIAMQKGFSHCEAGPLVRSSYHADEQVNEASKKRQAQA,train_WT_idx002954,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002955,train,CCCC(=O)Oc1ccc([N+](=O)[O-])cc1,MRSSLVLFFVSAWTALASPIRREVSQDLFNQFNLFAQYSAAAYCGKNNDAPAGTNITCTGNACPEVEKADATFLYSFEDSGVGDVTGFLALDNTNKLIVLSFRGSRSIENWIGNLNFDLKEINDICSGCRGHDGFTSSWRSVADTLRQKVEDAVREHPDYRVVFTGHSLGGALATVAGADLRGNGYDIDVFSYGAPRVGNRAFAEFLTVQTGGTLYRITHTNDIVPRLPPREFGYSHSSPEYWIKSGTLVPVTRNDIVKIEGIDATGGNNQPNIPDIPAHLWYFGLIGTCL,train_WT_idx002955,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002957,train,CC(=O)Oc1ccc([N+](=O)[O-])cc1,MSEEVSKNLSETLFVKHKQAKETSALTQYMPTSQSLLDEIKEKNGFSWYRNLRRLQWVWQGVDPIEQEQVLARIASSKHSRTDEQWLDTVMGYHSGNWAYEWTRLGMEHQKRAGEMTNEAASEALFSASLCYSIAGYPHLKSDNLAIQAQVLANSAYLEAAKKSKYIIKQLEIPFEKGKITAHLHLTNTDKPHPVVIVSAGLDSLQTDMWRLFRDHLAKHDIAMLTVDMPSVGYSSKYPLTEDYSRLHQAVLNELFSIPYVDHHRVGLIGFRFGGNAMVRLSFLEQEKIKACVILGAPIHDIFASPQKLQQMPKMYLDVLASRLGKSVVDIYSLSGQMAAWSLKVQGFLSSRKTKVPILAMSLEGDPVSPYSDNQMVAFFSTYGKAKKISSKTITQGYEQSLDLAIKWLEDELLR,train_WT_idx002957,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002958,train,CCCC(=O)Oc1ccc([N+](=O)[O-])cc1,MIRMALKPLVAACLLASLSTAPQAAPSPYSTLVVFGDSLSDAGQFPDPAGPAGSTSRFTNRVGPTYQNGSGEIFGPTAPMLLGNQLGIAPGDLAASTSPVNAQQGIADGNNWAVGGYRTDQIYDSITAANGSLIERDNTLLRSRDGYLVDRARQGLGADPNALYYITGGGNDFLQGRILNDVQAQQAAGRLVDSVQALQQAGARYIVVWLLPDLGLTPATFGGPLQPFASQLSGTFNAELTAQLSQAGANVIPLNIPLLLKEGMANPASFGLAADQNLIGTCFSGNGCTMNPTYGINGSTPDPSKLLFNDSVHPTITGQRLIADYTYSLLSAPWELTLLPEMAHGTLRAYQDELRSQWQADWENWQNVGQWRGFVGGGGQRLDFDSQDSAASGDGNGYNLTLGGSYRIDEAWRAGVAAGFYRQKLEAGAKDSDYRMNSYMASAFVQYQENRWWADAALTGGYLDYDDLKRKFALGGGERSEKGDTNGHLWAFSARLGYDIAQQADSPWHLSPFVSADYARVEVDGYSEKGASATALDYDDQKRSSKRLGAGLQGKYAFGSDTQLFAEYAHEREYEDDTQDLTMSLNSLPGNRFTLEGYTPQDHLNRVSLGFSQKLAPELSLRGGYNWRKGEDDTQQSVSLALSLDF,train_WT_idx002958,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +train_WT_idx002959,train,CCCC(=O)Oc1ccc([N+](=O)[O-])cc1,MRKAPLLRFTLASLALACSQALAGPSPYSTLIVFGDSLADAGQFPDLVGGTPGARFTNRDADGNFAPVSPMILGGRLGVAPGDLNPSTSVGIQPDGNNWAVGGYTTQQILDSITTTSETVIPPGNPNAGLVLRERPGYLANGLRADPNALYYLTGGGNDFLQGLVNSPADAVAAGARLAASAQALQQGGARYIMVWLLPDLGQTPNFSGTPQQNPLSLLSAAFNQSLISQLGQIDAQIIPLNIPLLLSEALASPSQFGLASDQNLVGTCYSGDSCVENPVYGINGTTPDPTKLLFNDSVHPTIAGQQLIADYAYSILAAPWELTLLPEMAHASLRAHQDELRNQWQTPWQAVGQWQAFVASGAQDLDFDGQHSAASGDGRGYNLTVGGSYRLNDAWRLGLAGGANRQKLEAGEQDSDYKLNSYMASAFAQYRQDRWWADAALTAGHLDYSDLKRTFALGVNDRSEKGDTDGEAWAMSGRLGYNLAADTSNWQLAPFISADYARVKVDGYDEKSGRSTALGFDDQERTSRRLGVGLLGSVQVLPSTRLFAEVAQEHEFEDDEQDVTMHLTSLPANDFTLTGYTPHSDLTRASLGVSHELVAGVHLRGNYNWRKSDELTQQGISVGVSVDF,train_WT_idx002959,guaiacol +train_WT_idx002960,train,O=C(OCc1ccccc1)C1OC(O)[C@@H](O)C(O)[C@@H]1O,MKSTVASALLVLAGTAVQAQSGPWQQCGGIGWQGPFTCVSGHTCQVLNDWYHQCVPGGGPSPPPTSPPPTTPPPTSPPPTSPPPTSPPPTSPPPTSPPPTSPPPTSPPPTSPPPTSPPPTSPPPSSGSCPSTPGGLGSGNQRLPDPFTFHNGNTVTSAADFQCRQREVSSLIQQYELGQFPAPPQSVTSSYSGNTLSITVSDQGRSISFSVSISGGSGSKSPAIIAYGAPSIPVPNGVATIRFNNDDIAAQQSGSSRGQGKFYNLYGSGHSAGAMTAWAWGVARIIDALEKTPAAGIDPTRVGVTGCSRNGKGAMVAGALEPRIALTIPQESGSGGSACWRISNWQGQQGQNVQTPAQIITENVWLGPVFNNHANNVNALPFDHHQLAGLIAPRALYVIENSDMEWLGWTATYGCMAAARTQWEALGALDNFGFSQVGGNQHCSFNSGKQSAELNAFINKFLLQSGGGTTSILRTERNHGSFNLAEWTPWNVPNLR,train_WT_idx002960,cu2+ +train_WT_idx002963,train,CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1,MESQVRGGTRWKRFAVVMVPSVAATAAIGVALAQGALAASFSVSGQSFKVTAQELNGTGFSQYGAIDQGYTLSGEKTAHPVAVSVFDTARIQKMCQSVVTPNIPLLGSVSLTLTAGDSADPEKQVNAKNLYIDVEDLGADAEFTNIDIGVAGKDISQGPGMKAGEVQKKQANPYGFAQQAEKAKLTDVKQTAWATTAGTFKLPGLKMKLQTGTHECY,train_WT_idx002963,"2,6-dimethoxyphenol" +train_WT_idx002964,train,CCCCCCCCCCCCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1,MESQVRGGTRWKRFAVVMVPSVAATAAIGVALAQGALAASFSVSGQSFKVTAQELNGTGFSQYGAIDQGYTLSGEKTAHPVAVSVFDTARIQKMCQSVVTPNIPLLGSVSLTLTAGDSADPEKQVNAKNLYIDVEDLGADAEFTNIDIGVAGKDISQGPGMKAGEVQKKQANPYGFAQQAEKAKLTDVKQTAWATTAGTFKLPGLKMKLQTGTHECY,train_WT_idx002964,syringaldazine +train_WT_idx002965,train,CCCCCCCCCCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1,MESQVRGGTRWKRFAVVMVPSVAATAAIGVALAQGALAASFSVSGQSFKVTAQELNGTGFSQYGAIDQGYTLSGEKTAHPVAVSVFDTARIQKMCQSVVTPNIPLLGSVSLTLTAGDSADPEKQVNAKNLYIDVEDLGADAEFTNIDIGVAGKDISQGPGMKAGEVQKKQANPYGFAQQAEKAKLTDVKQTAWATTAGTFKLPGLKMKLQTGTHECY,train_WT_idx002965,cu2+ 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+train_WT_idx002972,train,CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC,MVSFISISQGVSLCLLVSSMMLGSSAVPVSGKSGSSNTAVSASDNAALPPLISSRCAPPSNKGSKSDLQAEPYNMQKNTEWYESHGGNLTSIGKRDDNLVGGMTLDLPSDAPPISLSSSTNSASDGGKVVAATTAQIQEFTKYAGIAATAYCRSVVPGNKWDCVQCQKWVPDGKIITTFTSLLSDTNGYVLRSDKQKTIYLVFRGTNSFRSAITDIVFNFSDYKPVKGAKVHAGFLSSYEQVVNDYFPVVQEQLTAHPTYKVIVTGHSLGGAQALLAGMDLYQREPRLSPKNLSIFTVGGPRVGNPTFAYYVESTGIPFQRTVHKRDIVPHVPPQSFGFLHPGVESWIKSGTSNVQICTSEIETKDCSNSIVPFTSILDHLSYFDINEGSCL,train_WT_idx002972,cu2+ +train_WT_idx002974,train,CC(=O)Oc1ccc([N+](=O)[O-])cc1,MAKEILVAYGVDIDAVAGWLGSYGGEDSPDDISRGLFAGEVGIPRLLKLFKKYHLPATWFSPGHSIETFSEQMKMIVDAGHEVGAHGYSHENPIAMTAKQEEDVLLKSVELIKDLTGKAPTGYVAPWWEFSNITNELLLKHGFKYDHSLMHNDFTPYYVRVGDSWSKIDYSLEAKDWMKPLIRGVETDLVEIPANWYLDDLPPMMFIKKSPNSFGFVSPHDIGQMWIDQFDWVYREMDYAVFSMTIHPDVSARPQVLLMHEKIIEHINKHEGVRWVTFNEIADDFLKRNPRKK,train_WT_idx002974,syringaldazine 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+train_WT_idx002979,train,CC[N+](C)(CC)CCCn1c2cc(=N)ccc-2c2ccc([NH3+])cc2c1-c1ccccc1,MRPPQCLLHTPSLASPLLLLLLWLLGGGVGAEGREDAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPGGTGGNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLSDTPEALINAGDFHGLQVLVGVVKDEGSYFLVYGAPGFSKDNESLISRAEFLAGVRVGVPQVSDLAAEAVVLHYTDWLHPEDPARLREALSDVVGDHNVVCPVAQLAGRLAAQGARVYAYVFEHRASTLSWPLWMGVPHGYEIEFIFGIPLDPSRNYTAEEKIFAQRLMRYWANFARTGDPNEPRDPKAPQWPPYTAGAQQYVSLDLRPLEVRRGLRAQACAFWNRFLPKLLSATDTLDEAERQWKAEFHRWSSYMVHWKNQFDHYSKQDRCSDL,train_WT_idx002979,"1-(beta-d-ribofuranosyl)-1,4-dihydronicotinamide" 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+train_WT_idx002982,train,COC(=O)/C=C/c1ccc(O)c(OC)c1,MMLTSAILLLTLGVQLSHADDSSRENFSNRCDQLAKEIHIPNVTVNFVEYVANGTNVTLADNPPSCGQSNQVVLADLCRVAMEVTTSNQSQITLEAWFPENYTGRFLSTGNGGLAGCIQYVDMAYASSMGFATVGANGGHNGTSGESFYHNPDIVEDLSWRSVHTGVVVGKELTKKFYHEGFHKSYYLGCSTGGRQGFKAVQEFVHDFDGVVAGCPAFNFVNLNSWSGHFYPITGNSSADTFLTTAQWTLVQQSVMEQCDSLDGAVDGVIEAIDQCHPVFEQLICRPGQNASECLTGKQVNTAQLVLSPIYGTKGEFLYPRMQPGVENVDMYITYNGDPFAYSTDWYKYVVFSDPNWDPATLNAQDYEIALAQNPSNIQTFEGDLSAFRDAGAKVLTYHGTADPIITGETSKVYYRHVAETMNAAPEELDEFYRYFRIGGMSHCGGGTGATAIGNVLSAQWSNDPDANVLMAMVRWVEEGVAPEYIRGASLGSGPGAKVEYTRRHCKYPTRNVYVGPGNWTDENAWKCIL,train_WT_idx002982,h2o2 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+train_WT_idx002985,train,CC(=O)Oc1ccc([N+](=O)[O-])cc1,MSVTTPRRETSLLSRALRATAAAATAVVATVALAAPAQAANPYERGPNPTESMLEARSGPFSVSEERASRFGADGFGGGTIYYPRENNTYGAIAISPGYTGTQSSIAWLGERIASHGFVVIAIDTNTTLDQPDSRARQLNAALDYMLTDASSAVRNRIDASRLAVMGHSMGGGGTLRLASQRPDLKAAIPLTPWHLNKSWRDITVPTLIIGAEYDTIASVTLHSKPFYNSIPSPTDKAYLELDGASHFAPNITNKTIGMYSVAWLKRFVDEDTRYTQFLCPGPRTGLLSDVEEYRSTCPF,train_WT_idx002985,nadh +train_WT_idx002986,train,CC(=O)Oc1ccc([N+](=O)[O-])cc1,MANPYERGPNPTDALLEASSGPFSVSEENVSRLSASGFGGGTIYYPRENNTYGAVAISPGYTGTEASIAWLGERIASHGFVVITIDTITTLDQPDSRAEQLNAALNHMINRASSTVRSRIDSSRLAVMGHSMGGGGTLRLASQRPDLKAAIPLTPWHLNKNWSSVTVPTLIIGADLDTIAPVATHAKPFYNSLPSSISKAYLELDGATHFAPNIPNKIIGKYSVAWLKRFVDNDTRYTQFLCPGPRDGLFGEVEEYRSTCPF,train_WT_idx002986,nadh +train_WT_idx002987,train,CCCC(=O)Oc1ccc([N+](=O)[O-])cc1,MANPYERGPNPTDALLEARSGPFSVSEERASRFGADGFGGGTIYYPRENNTYGAVAISPGYTGTQASVAWLGERIASHGFVVITIDTNTTLDQPDSRARQLNAALDYMINDASSAVRSRIDSSRLAVMGHSMGGGGTLRLASQRPDLKAAIPLTPWHLNKNWSSVRVPTLIIGADLDTIAPVLTHARPFYNSLPTSISKAYLELDGATHFAPNIPNKIIGKYSVAWLKRFVDNDTRYTQFLCPGPRDGLFGEVEEYRSTCPF,train_WT_idx002987,nadh +train_WT_idx002988,train,CCC(=O)SCC[N+](C)(C)C,MHSKVTIICIRFLFWFLLLCMLIGKSHTEDDIIIATKNGKVRGMNLTVFGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKWSDIWNATKYANSCCQNIDQSFPGFHGSEMWNPNTDLSEDCLYLNVWIPAPKPKNATVLIWIYGGGFQTGTSSLHVYDGKFLARVERVIVVSMNYRVGALGFLALPGNPEAPGNMGLFDQQLALQWVQKNIAAFGGNPKSVTLFGESAGAASVSLHLLSPGSHSLFTRAILQSGSFNAPWAVTSLYEARNRTLNLAKLTGCSRENETEIIKCLRNKDPQEILLNEAFVVPYGTPLSVNFGPTVDGDFLTDMPDILLELGQFKKTQILVGVNKDEGTAFLVYGAPGFSKDNNSIITRKEFQEGLKIFFPGVSEFGKESILFHYTDWVDDQRPENYREALGDVVGDYNFICPALEFTKKFSEWGNNAFFYYFEHRSSKLPWPEWMGVMHGYEIEFVFGLPLERRDNYTKAEEILSRSIVKRWANFAKYGNPNETQNNSTSWPVFKSTEQKYLTLNTESTRIMTKLRAQQCRFWTSFFPKVLEMTGNIDEAEWEWKAGFHRWNNYMMDWKNQFNDYTSKKESCVGL,train_WT_idx002988,nadh +train_WT_idx002989,train,CCCC(=O)SCC[N+](C)(C)C,MHSKVTIICIRFLFWFLLLCMLIGKSHTEDDIIIATKNGKVRGMNLTVFGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKWSDIWNATKYANSCCQNIDQSFPGFHGSEMWNPNTDLSEDCLYLNVWIPAPKPKNATVLIWIYGGGFQTGTSSLHVYDGKFLARVERVIVVSMNYRVGALGFLALPGNPEAPGNMGLFDQQLALQWVQKNIAAFGGNPKSVTLFGESAGAASVSLHLLSPGSHSLFTRAILQSGSFNAPWAVTSLYEARNRTLNLAKLTGCSRENETEIIKCLRNKDPQEILLNEAFVVPYGTPLSVNFGPTVDGDFLTDMPDILLELGQFKKTQILVGVNKDEGTAFLVYGAPGFSKDNNSIITRKEFQEGLKIFFPGVSEFGKESILFHYTDWVDDQRPENYREALGDVVGDYNFICPALEFTKKFSEWGNNAFFYYFEHRSSKLPWPEWMGVMHGYEIEFVFGLPLERRDNYTKAEEILSRSIVKRWANFAKYGNPNETQNNSTSWPVFKSTEQKYLTLNTESTRIMTKLRAQQCRFWTSFFPKVLEMTGNIDEAEWEWKAGFHRWNNYMMDWKNQFNDYTSKKESCVGL,train_WT_idx002989,nadh +train_WT_idx002990,train,CCCC(=O)CC(O)=N[C@H]1CCOC1=O,MTVKKLYFVPAGRCMLDHSSVNSTLTPGELLDLPVWCYLLETEEGPILVDTGMPESAVNNEGLFNGTFVEGQVLPKMTEEDRIVNILKRVGYEPEDLLYIISSHLHFDHAGGNGAFINTPIIVQRAEYEAAQHSEEYLKECILPNLNYKIIEGDYEVVPGVQLLHTPGHTPGHQSLLIETEKSGPVLLTIDASYTKENFENEVPFAGFDSELALSSIKRLKEVVMKEKPIVFFGHDIEQERGCKVFPEYI,train_WT_idx002990,"2-methyl-5-hydroxy-1,4-naphthoquinone" +train_WT_idx002991,train,CCCCCC(O)=N[C@H]1CCOC1=O,MTVKKLYFVPAGRCMLDHSSVNSTLTPGELLDLPVWCYLLETEEGPILVDTGMPESAVNNEGLFNGTFVEGQVLPKMTEEDRIVNILKRVGYEPEDLLYIISSHLHFDHAGGNGAFINTPIIVQRAEYEAAQHSEEYLKECILPNLNYKIIEGDYEVVPGVQLLHTPGHTPGHQSLLIETEKSGPVLLTIDASYTKENFENEVPFAGFDSELALSSIKRLKEVVMKEKPIVFFGHDIEQERGCKVFPEYI,train_WT_idx002991,"1,4-naphthoquinone" 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+train_WT_idx003911,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](O)[C@H]1O,MSFRFGQHLIKPSVVFLKTELSFALVNRKPVVPGHVLVCPLRPVERFRDMSPEEVADLFQAAQRVGTVVEKHFQGTSLTFSMQDGPEAGQTVKHVHVHILPRKAGDFHRNDSIYDALEKHDREDKDSPALWRSEEEMAAEAAALRVYFQ,train_WT_idx003911,nad+ +train_WT_idx003913,train,O=[N+]([O-])c1ccc(OP(=O)(O)Oc2ccc([N+](=O)[O-])cc2)cc1,MSFRFGQHLIKPSVVFLKTELSFALVNRKPVVPGHVLVCPLRPVERFRDMSPEEVADLFQAAQRVGTVVEKHFQGTSLTFSMQDGPEAGQTVKHVHVHILPRKAGDFHRNDSIYDALEKHDREDKDSPALWRSEEEMAAEAAALRVYFQ,train_WT_idx003913,d-glyceraldehyde 3-phosphate +train_WT_idx003915,train,Cl.N=C(N)N,MNDQTQFTERALTILTLAQKLASDHQHPQLQPIHILAAFIETPEDGSVPYLQNLIEKGRYDYDLFKKVVNRNLVRIPQQQPAPAEITPSYALGKVLQDAAKIQKQQKDSFIAQDHILFALFNDSSIQQIFKEAQVDIEAIKQQALELRGNTRIDSRGADTNTPLEYLSKYAIDMTEQARQGKLDPVIGREEEIRSTIRVLARRIKSNPCLIGEPGIGKTAIIEGVAQRIIDDDVPTILQGAKLFSLDLAALTAGAKYKGDFEERFKGVLKEIEESKTLIVLFIDEIHMLMGNGKDDAANILKPALSRGQLKVIGATTNNEYRSIVEKDGAFERRFQKIEVAEPSVRQTVAILRGLQPKYEIHHGVRILDSALVTAAQLAKRYLPYRRLPDSALDLVDISCAGVAVARDSKPEELDSKERQLQLIQVEIKALERDEDADSTTKDRLKLARQKEASLQEELEPLRQRYNEEKHGHEELTQAKKKLDELENKALDAERRYDTATAADLRYFAIPDIKKQIEKLEDQVAEEERRAGANSMIQNVVDSDTISETAARLTGIPVKKLSESENEKLIHMERDLSSEVVGQMDAIKAVSNAVRLSRSGLANPRQPASFLFLGLSGSGKTELAKKVAGFLFNDEDMMIRVDCSELSEKYAVSKLLGTTAGYVGYDEGGFLTNQLQYKPYSVLLFDEVEKAHPDVLTVMLQMLDDGRITSGQGKTIDCSNCIVIMTSNLGAEFINSQQGSKIQESTKNLVMGAVRQHFRPEFLNRISSIVIFNKLSRKAIHKIVDIRLKEIEERFEQNDKHYKLNLTQEAKDFLAKYGYSDDMGARPLNRLIQNEILNKLALRILKNEIKDKETVNVVLKKGKSRDENVPEEAEECLEVLPNHEATIGADTLGDDDNEDSMEIDDDLD,train_WT_idx003915,d-glyceraldehyde 3-phosphate +train_WT_idx003916,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MAELSEQVQNLSINDNNENGYVPPHLRGKPRSARNNSSNYNNNNGGYNGGRGGGSFFSNNRRGGYGNGGFFGGNNGGSRSNGRSGGRWIDGKHVPAPRNEKAEIAIFGVPEDPNFQSSGINFDNYDDIPVDASGKDVPEPITEFTSPPLDGLLLENIKLARFTKPTPVQKYSVPIVANGRDLMACAQTGSGKTGGFLFPVLSESFKTGPSPQPESQGSFYQRKAYPTAVIMAPTRELATQIFDEAKKFTYRSWVKACVVYGGSPIGNQLREIERGCDLLVATPGRLNDLLERGKISLANVKYLVLDEADRMLDMGFEPQIRHIVEDCDMTPVGERQTLMFSATFPADIQHLARDFLSDYIFLSVGRVGSTSENITQKVLYVENQDKKSALLDLLSASTDGLTLIFVETKRMADQLTDFLIMQNFRATAIHGDRTQSERERALAAFRSGAATLLVATAVAARGLDIPNVTHVINYDLPSDVDDYVHRIGRTGRAGNTGLATAFFNSENSNIVKGLHEILTEANQEVPSFLKDAMMSAPGSRSNSRRGGFGRNNNRDYRKAGGASAGGWGSSRSRDNSFRGGSGWGSDSKSSGWGNSGGSNNSSWW,train_WT_idx003916,3-phospho-d-glyceroyl phosphate +train_WT_idx003917,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MTKEEIADKKRKVVDEEVIEKKKSKKHKKDKKDKKEKKDKKHKKHKKEKKGEKEVEVPEKESEKKPEPTSAVASEFYVQSEALTSLPQSDIDEYFKENEIAVEDSLDLALRPLLSFDYLSLDSSIQAEISKFPKPTPIQAVAWPYLLSGKDVVGVAETGSGKTFAFGVPAISHLMNDQKKRGIQVLVISPTRELASQIYDNLIVLTDKVGMQCCCVYGGVPKDEQRIQLKKSQVVVATPGRLLDLLQEGSVDLSQVNYLVLDEADRMLEKGFEEDIKNIIRETDASKRQTLMFTATWPKEVRELASTFMNNPIKVSIGNTDQLTANKRITQIVEVVDPRGKERKLLELLKKYHSGPKKNEKVLIFALYKKEAARVERNLKYNGYNVAAIHGDLSQQQRTQALNEFKSGKSNLLLATDVAARGLDIPNVKTVINLTFPLTVEDYVHRIGRTGRAGQTGTAHTLFTEQEKHLAGGLVNVLNGANQPVPEDLIKFGTHTKKKEHSAYGSFFKDVDLTKKPKKITFD,train_WT_idx003917,3-phospho-d-glyceroyl phosphate +train_WT_idx003918,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MAKKNRLNTTQRKTLRQKEDEYIENLKTKIDEYDPKITKAKFFKDLPISDPTLKGLRESSFIKLTEIQADSIPVSLQGHDVLAAAKTGSGKTLAFLVPVIEKLYREKWTEFDGLGALIISPTRELAMQIYEVLTKIGSHTSFSAGLVIGGKDVKFELERISRINILIGTPGRILQHLDQAVGLNTSNLQMLVLDEADRCLDMGFKKTLDAIVSTLSPSRQTLLFSATQSQSVADLARLSLTDYKTVGTHDVMDGSVNKEASTPETLQQFYIEVPLADKLDILFSFIKSHLKCKMIVFLSSSKQVHFVYETFRKMQPGISLMHLHGRQKQRARTETLDKFNRAQQVCLFATDVVARGIDFPAVDWVVQVDCPEDVDTYIHRVGRCARYGKKGKSLIMLTPQEQEAFLKRLNARKIEPGKLNIKQSKKKSIKPQLQSLLFKDPELKYLGQKAFISYVRSIYVQKDKQVFKFDELPTEEFAYSLGLPGAPKIKMKGMKTIEQAKERKNAPRQLAFLSKANEDGEVIEDKSKQPRTKYDKMFERKNQTILSEHYLNITKAQAQEDEDDDFISVKRKDHEINEAELPALTLPTSRRAQKKALSKKASLASKGNASKLIFDDEGEAHPVYELEDEEEFHKRGDAEVQKTEFLTKESAVMADIDNIDKQVAKEKKQEKKRKRLEAMRREMEAAMEEEISGDEEEGKTVAYLGTGNLSDDMSDGDMPDSEGHLKKKARTVDYSHGHNPSNSVDDDIIEVEEPQTLEDLESLTAKLIQG,train_WT_idx003918,phosphate +train_WT_idx003919,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MDIFRVLTRGASVKKESGPKAKAADYSVINGNDENHKEDNNESQIVKELDFFRNKRIISKVEDDREKTTENDSPNKEEKSGNDDGLIKPVITNTVEASALRKSYKGNVSGIDIPLPIGSFEDLISRFSFDKRLLNNLIENGFTEPTPIQCECIPVALNNRDVLACGPTGSGKTLAFLIPLVQQIIDDKQTAGLKGLIISPTKELANQIFIECFKLSYKIFLEKKRPLQVALLSKSLGAKLKNKVVSDKKYDIIISTPLRLIDVVKNEALDLSKVKHLIFDEADKLFDKTFVEQSDDILSACREPSLRKAMFSATIPSNVEEIAQSIMMDPVRVIIGHKEAANTNIEQKLIFCGNEEGKLIAIRQLVQEGEFKPPIIIFLESITRAKALYHELMYDRINVDVIHAERTALQRDRIIERFKTGELWCLICTDVLARGIDFKGVNLVINYDVPGSSQAYVHRIGRTGRGGRSGKAITFYTKQDSVAIKPIINVMKQSGCEVSEWMDKMAKMTRKEKESIKNGKAHKERKQITTVPKMDKAKRRRQQEMIAASKRRKNEELSKKHFSK,train_WT_idx003919,"glycerate 1,3-bisphosphate" +train_WT_idx003920,train,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSKIVKRKEKKANDELTSLAEKIRAKALENQKKLIEAEKEGGSESDSEEDATAEKKKVLKSKSKSTVSTQNENTNEDESFESFSELNLVPELIQACKNLNYSKPTPIQSKAIPPALEGHDIIGLAQTGSGKTAAFAIPILNRLWHDQEPYYACILAPTRELAQQIKETFDSLGSLMGVRSTCIVGGMNMMDQARDLMRKPHIIIATPGRLMDHLENTKGFSLRKLKFLVMDEADRLLDMEFGPVLDRILKIIPTQERTTYLFSATMTSKIDKLQRASLTNPVKCAVSNKYQTVDTLVQTLMVVPGGLKNTYLIYLLNEFIGKTMIIFTRTKANAERLSGLCNLLEFSATALHGDLNQNQRMGALDLFKAGKRSILVATDVAARGLDIPSVDIVVNYDIPVDSKSYIHRVGRTARAGRSGKSISLVSQYDLELILRIEEVLGKKLPKESVDKNIILTLRDSVDKANGEVVMEMNRRNKEKIARGKGRRGRMMTRENMDMGER,train_WT_idx003920,"glycerate 1,3-bisphosphate" +train_WT_idx003921,train,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MTFKSGFVAILGRPNVGKSTFLNHVMGQKIAIMSDKAQTTRNKIMGIYTTDKEQIVFIDTPGIHKPKTALGDFMVESAYSTLREVDTVLFMVPADEARGKGDDMIIERLKAAKVPVILVVNKIDKVHPDQLLSQIDDFRNQMDFKEIVPISALQGNNVSRLVDILSENLDEGFQYFPSDQITDHPERFLVSEMVREKVLHLTREEIPHSVAVVVDSMKRDEETDKVHIRATIMVERDSQKGIIIGKGGAMLKKIGSMARRDIELMLGDKVFLETWVKVKKNWRDKKLDLADFGYNEREY,train_WT_idx003921,nadph +train_WT_idx003922,train,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MWEGLWIATAVIAALVVIAALTLGLVLYRRRRISLSPRPERGVVDRSGGYTASSGITFSQTPTTQPAERIDTSGLPAVGDDATVPRDAPKRTIADVHLPEFEPEPQAPEVPEADAIAPPEGRLERLRGRLARSQNALGRGLLGLIGGGDLDEDSWQDVEDTLLVADLGPAATASVVSQLRSRLASGNVRTEADARAVLRDVLINELQPGMDRSIRALPHAGHPSVLLVVGVNGTGKTTTVGKLARVLVADGRRVVLGAADTFRAAAADQLQTWAARVGAAVVRGPEGADPASVAFDAVDKGIAAGADVVLIDTAGRLHTKVGLMDELDKVKRVVTRRASVDEVLLVLDATIGQNGLAQARVFAEVVDISGAVLTKLDGTAKGGIVFRVQQELGVPVKLVGLGEGPDDLAPFEPAAFVDALLG,train_WT_idx003922,nadph +train_WT_idx003923,train,[Mn+2],MWEGLWIATAVIAALVVIAALTLGLVLYRRRRISLSPRPERGVVDRSGGYTASSGITFSQTPTTQPAERIDTSGLPAVGDDATVPRDAPKRTIADVHLPEFEPEPQAPEVPEADAIAPPEGRLERLRGRLARSQNALGRGLLGLIGGGDLDEDSWQDVEDTLLVADLGPAATASVVSQLRSRLASGNVRTEADARAVLRDVLINELQPGMDRSIRALPHAGHPSVLLVVGVNGTGKTTTVGKLARVLVADGRRVVLGAADTFRAAAADQLQTWAARVGAAVVRGPEGADPASVAFDAVDKGIAAGADVVLIDTAGRLHTKVGLMDELDKVKRVVTRRASVDEVLLVLDATIGQNGLAQARVFAEVVDISGAVLTKLDGTAKGGIVFRVQQELGVPVKLVGLGEGPDDLAPFEPAAFVDALLG,train_WT_idx003923,nadph +train_WT_idx003924,train,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MWEGLWIATAVIAALVVIAALTLGLVLYRRRRISLSPRPERGVVDRSGGYTASSGITFSQTPTTQPAERIDTSGLPAVGDDATVPRDAPKRTIADVHLPEFEPEPQAPEVPEADAIAPPEGRLERLRGRLARSQNALGRGLLGLIGGGDLDEDSWQDVEDTLLVADLGPAATASVVSQLRSRLASGNVRTEADARAVLRDVLINELQPGMDRSIRALPHAGHPSVLLVVGVNGTGKTTTVGKLARVLVADGRRVVLGAADTFRAAAADQLQTWAARVGAAVVRGPEGADPASVAFDAVDKGIAAGADVVLIDTAGRLHTKVGLMDELDKVKRVVTRRASVDEVLLVLDATIGQNGLAQARVFAEVVDISGAVLTKLDGTAKGGIVFRVQQELGVPVKLVGLGEGPDDLAPFEPAAFVDALLG,train_WT_idx003924,nadph +train_WT_idx003925,train,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MPMLLPHPHQHFLKGLLRAPFRCYHFIFHSSTHLGSGIPCAQPFNSLGLHCTKWMLLSDGLKRKLCVQTTLKDHTEGLSDKEQRFVDKLYTGLIQGQRACLAEAITLVESTHSRKKELAQVLLQKVLLYHREQEQSNKGKPLAFRVGLSGPPGAGKSTFIEYFGKMLTERGHKLSVLAVDPSSCTSGGSLLGDKTRMTELSRDMNAYIRPSPTRGTLGGVTRTTNEAILLCEGAGYDIILIETVGVGQSEFAVADMVDMFVLLLPPAGGDELQGIKRGIIEMADLVAVTKSDGDLIVPARRIQAEYVSALKLLRKRSQVWKPKVIRISARSGEGISEMWDKMKDFQDLMLASGELTAKRRKQQKVWMWNLIQESVLEHFRTHPTVREQIPLLEQKVLIGALSPGLAADFLLKAFKSRD,train_WT_idx003925,nadph +train_WT_idx003927,train,CC12C(=O)CC(CC1=O)C2(C)C,MKQLATPFQEYSQKYENIRLERDGGVLLVTVHTEGKSLVWTSTAHDELAYCFHDIACDRENKVVILTGTGPSFCNEIDFTSFNLGTPHDWDEIIFEGQRLLNNLLSIEVPVIAAVNGPVTNHPEIPVMSDIVLAAESATFQDGPHFPSGIVPGDGAHVVWPHVLGSNRGRYFLLTGQELDARTALDYGAVNEVLSEQELLPRAWELARGIAEKPLLARRYARKVLTRQLRRVMEADLSLGLAHEALAAIDLGMESEQ,train_WT_idx003927,3-phospho-d-glyceroyl phosphate +train_WT_idx003928,train,O=C(O)C(=O)C=CC=C([O-])c1ccccc1,MTELSESTTSKFVTINEKGLSNFRIHLNDAGQGEAVIMLHGGGPGAGGWSNYYRNIGPFVAAGYRVILPDAPGFNKSDAVVMDEQRGLVNARAVKGMMDALGIDKAHLVGNSMGGAGALNFALEYPERTGKVILMGPGGLGASLFNPMPMEGIKLLFKLYAEPSLETLKQMLNVFMFDQSLITDELLQGRWANIQRNPEHLKNFILSAQKVPLSAWDVSPRLGEIKAKTLVTWGRDDRFVPLDHGLKLVANMPDAQLHVFPRCGHWAQWEHADAFNRLTLDFLANG,train_WT_idx003928,3-phospho-d-glyceroyl phosphate +train_WT_idx003929,train,O=C(O)C(=O)/C=C/C=C(\O)c1ccc(Cl)cc1,MTELSESTTSKFVTINEKGLSNFRIHLNDAGQGEAVIMLHGGGPGAGGWSNYYRNIGPFVAAGYRVILPDAPGFNKSDAVVMDEQRGLVNARAVKGMMDALGIDKAHLVGNSMGGAGALNFALEYPERTGKVILMGPGGLGASLFNPMPMEGIKLLFKLYAEPSLETLKQMLNVFMFDQSLITDELLQGRWANIQRNPEHLKNFILSAQKVPLSAWDVSPRLGEIKAKTLVTWGRDDRFVPLDHGLKLVANMPDAQLHVFPRCGHWAQWEHADAFNRLTLDFLANG,train_WT_idx003929,4-aminobutanal +train_WT_idx003930,train,O=C(O)C(=O)C=CC=C([O-])c1ccccc1,MTALTESSTSKFVKINEKGFSDFNIHYNEAGNGETVIMLHGGGPGAGGWSNYYRNVGPFVDAGYRVILKDSPGFNKSDAVVMDEQRGLVNARAVKGLMDALDIDRAHLVGNSMGGATALNFALEYPDRIGKLILMGPGGLGPSMFAPMPMEGIKLLFKLYAEPSYETLKQMLQVFLYDQSLITEELLQGRWEAIQRQPEHLKNFLISAQKAPLSTWDVTARLGEIKAKTFITWGRDDRFVPLDHGLKLLWNIDDARLHVFSKCGHWAQWEHADEFNRLVIDFLRHA,train_WT_idx003930,butanal +train_WT_idx003931,train,CCCCl,MSEIGTGFPFDPHYVEVLGERMHYVDVGPRDGTPVLFLHGNPTSSYLWRNIIPHVAPSHRCIAPDLIGMGKSDKPDLDYFFDDHVRYLDAFIEALGLEEVVLVIHDWGSALGFHWAKRNPERVKGIACMEFIRPIPTWDEWPEFARETFQAFRTADVGRELIIDQNAFIEGALPKCVVRPLTEVEMDHYREPFLKPVDREPLWRFPNELPIAGEPANIVALVEAYMNWLHQSPVPKLLFWGTPGVLIPPAEAARLAESLPNCKTVDIGPGLHYLQEDNPDLIGSEIARWLPAL,train_WT_idx003931,butanal +train_WT_idx003932,train,ClCCCCl,MSEIGTGFPFDPHYVEVLGERMHYVDVGPRDGTPVLFLHGNPTSSYLWRNIIPHVAPSHRCIAPDLIGMGKSDKPDLDYFFDDHVRYLDAFIEALGLEEVVLVIHDWGSALGFHWAKRNPERVKGIACMEFIRPIPTWDEWPEFARETFQAFRTADVGRELIIDQNAFIEGALPKCVVRPLTEVEMDHYREPFLKPVDREPLWRFPNELPIAGEPANIVALVEAYMNWLHQSPVPKLLFWGTPGVLIPPAEAARLAESLPNCKTVDIGPGLHYLQEDNPDLIGSEIARWLPAL,train_WT_idx003932,nad+ +train_WT_idx003933,train,CCCBr,MSEIGTGFPFDPHYVEVLGERMHYVDVGPRDGTPVLFLHGNPTSSYLWRNIIPHVAPSHRCIAPDLIGMGKSDKPDLDYFFDDHVRYLDAFIEALGLEEVVLVIHDWGSALGFHWAKRNPERVKGIACMEFIRPIPTWDEWPEFARETFQAFRTADVGRELIIDQNAFIEGALPKCVVRPLTEVEMDHYREPFLKPVDREPLWRFPNELPIAGEPANIVALVEAYMNWLHQSPVPKLLFWGTPGVLIPPAEAARLAESLPNCKTVDIGPGLHYLQEDNPDLIGSEIARWLPAL,train_WT_idx003933,propanal +train_WT_idx003934,train,CC(Br)CBr,MSEIGTGFPFDPHYVEVLGERMHYVDVGPRDGTPVLFLHGNPTSSYLWRNIIPHVAPSHRCIAPDLIGMGKSDKPDLDYFFDDHVRYLDAFIEALGLEEVVLVIHDWGSALGFHWAKRNPERVKGIACMEFIRPIPTWDEWPEFARETFQAFRTADVGRELIIDQNAFIEGALPKCVVRPLTEVEMDHYREPFLKPVDREPLWRFPNELPIAGEPANIVALVEAYMNWLHQSPVPKLLFWGTPGVLIPPAEAARLAESLPNCKTVDIGPGLHYLQEDNPDLIGSEIARWLPAL,train_WT_idx003934,alpha-ketovaline +train_WT_idx003935,train,BrCC(Br)CBr,MSEIGTGFPFDPHYVEVLGERMHYVDVGPRDGTPVLFLHGNPTSSYLWRNIIPHVAPSHRCIAPDLIGMGKSDKPDLDYFFDDHVRYLDAFIEALGLEEVVLVIHDWGSALGFHWAKRNPERVKGIACMEFIRPIPTWDEWPEFARETFQAFRTADVGRELIIDQNAFIEGALPKCVVRPLTEVEMDHYREPFLKPVDREPLWRFPNELPIAGEPANIVALVEAYMNWLHQSPVPKLLFWGTPGVLIPPAEAARLAESLPNCKTVDIGPGLHYLQEDNPDLIGSEIARWLPAL,train_WT_idx003935,alpha-ketovaline +train_WT_idx003936,train,BrCCBr,MSEIGTGFPFDPHYVEVLGERMHYVDVGPRDGTPVLFLHGNPTSSYLWRNIIPHVAPSHRCIAPDLIGMGKSDKPDLDYFFDDHVRYLDAFIEALGLEEVVLVIHDWGSALGFHWAKRNPERVKGIACMEFIRPIPTWDEWPEFARETFQAFRTADVGRELIIDQNAFIEGALPKCVVRPLTEVEMDHYREPFLKPVDREPLWRFPNELPIAGEPANIVALVEAYMNWLHQSPVPKLLFWGTPGVLIPPAEAARLAESLPNCKTVDIGPGLHYLQEDNPDLIGSEIARWLPAL,train_WT_idx003936,alpha-ketovaline +train_WT_idx003937,train,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccc(Cl)cc1,MYEAIGHRVEDGVAEITIKLPRHRNALSVKAMQEVTDALNRAEEDDSVGAVMITGAEDAFCAGFYLREIPLDKGVAGVRDHFRIGALWWHQMIHKIIRVKRPVLAAINGVAAGGGLGISLASDMAICADSAKFVCAWHTIGIGNDTATSYSLARIVGMRRAMELMLTNRTLYPEEAKDWGLVSRVYPKDDFREVAWKVARELAAAPTHLQVMAKERFHAGWMQPVEECTEFEIQNVIASVTHPHFMPCLTEFLDGHRADRPQVELPAGV,train_WT_idx003937,alpha-ketovaline +train_WT_idx003939,train,CCC(=O)C(=O)O,MSYTVGTYLAERLVQIGLKHHFAVAGDYNLVLLDNLLLNKNMEQVYCCNELNCGFSAEGYARAKGAAAAVVTYSVGALSAFDAIGGAYAENLPVILISGAPNNNDHAAGHVLHHALGKTDYHYQLEMAKNITAAAEAIYTPEEAPAKIDHVIKTALREKKPVYLEIACNIASMPCAAPGPASALFNDEASDEASLNAAVEETLKFIANRDKVAVLVGSKLRAAGAEEAAVKFADALGGAVATMAAAKSFFPEENPHYIGTSWGEVSYPGVEKTMKEADAVIALAPVFNDYSTTGWTDIPDPKKLVLAEPRSVVVNGIRFPSVHLKDYLTRLAQKVSKKTGALDFFKSLNAGELKKAAPADPSAPLVNAEIARQVEALLTPNTTVIAETGDSWFNAQRMKLPNGARVEYEMQWGHIGWSVPAAFGYAVGAPERRNILMVGDGSFQLTAQEVAQMVRLKLPVIIFLINNYGYTIEVMIHDGPYNNIKNWDYAGLMEVFNGNGGYDSGAGKGLKAKTGGELAEAIKVALANTDGPTLIECFIGREDCTEELVKWGKRVAAANSRKPVNKLL,train_WT_idx003939,succinate semialdehyde +train_WT_idx003940,train,CCCCC(=O)C(=O)[O-],MSYTVGTYLAERLVQIGLKHHFAVAGDYNLVLLDNLLLNKNMEQVYCCNELNCGFSAEGYARAKGAAAAVVTYSVGALSAFDAIGGAYAENLPVILISGAPNNNDHAAGHVLHHALGKTDYHYQLEMAKNITAAAEAIYTPEEAPAKIDHVIKTALREKKPVYLEIACNIASMPCAAPGPASALFNDEASDEASLNAAVEETLKFIANRDKVAVLVGSKLRAAGAEEAAVKFADALGGAVATMAAAKSFFPEENPHYIGTSWGEVSYPGVEKTMKEADAVIALAPVFNDYSTTGWTDIPDPKKLVLAEPRSVVVNGIRFPSVHLKDYLTRLAQKVSKKTGALDFFKSLNAGELKKAAPADPSAPLVNAEIARQVEALLTPNTTVIAETGDSWFNAQRMKLPNGARVEYEMQWGHIGWSVPAAFGYAVGAPERRNILMVGDGSFQLTAQEVAQMVRLKLPVIIFLINNYGYTIEVMIHDGPYNNIKNWDYAGLMEVFNGNGGYDSGAGKGLKAKTGGELAEAIKVALANTDGPTLIECFIGREDCTEELVKWGKRVAAANSRKPVNKLL,train_WT_idx003940,propanal +train_WT_idx003941,train,CC(=O)C(=O)[O-],MSEITLGKYLFERLSQVNCNTVFGLPGDFNLSLLDKLYEVKGMRWAGNANELNAAYAADGYARIKGMSCIITTFGVGELSALNGIAGSYAEHVGVLHVVGVPSISSQAKQLLLHHTLGNGDFTVFHRMSANISETTAMITDIANAPAEIDRCIRTTYTTQRPVYLGLPANLVDLNVPAKLLETPIDLSLKPNDAEAEAEVVRTVVELIKDAKNPVILADACASRHDVKAETKKLMDLTQFPVYVTPMGKGAIDEQHPRYGGVYVGTLSRPEVKKAVESADLILSIGALLSDFNTGSFSYSYKTKNIVEFHSDHIKIRNATFPGVQMKFALQKLLDAIPEVVKDYKPVAVPARVPITKSTPANTPMKQEWMWNHLGNFLREGDIVIAETGTSAFGINQTTFPTDVYAIVQVLWGSIGFTVGALLGATMAAEELDPKKRVILFIGDGSLQLTVQEISTMIRWGLKPYIFVLNNNGYTIEKLIHGPHAEYNEIQGWDHLALLPTFGARNYETHRVATTGEWEKLTQDKDFQDNSKIRMIEVMLPVFDAPQNLVKQAQLTAATNAKQ,train_WT_idx003941,propanal +train_WT_idx003942,train,CC(=O)C(=O)[O-],MSEITLGKYLFERLKQVNVNTIFGLPGDFNLSLLDKIYEVDGLRWAGNANELNAAYAADGYARIKGLSVLVTTFGVGELSALNGIAGSYAEHVGVLHVVGVPSISAQAKQLLLHHTLGNGDFTVFHRMSANISETTSMITDIATAPSEIDRLIRTTFITQRPSYLGLPANLVDLKVPGSLLEKPIDLSLKPNDPEAEKEVIDTVLELIQNSKNPVILSDACASRHNVKKETQKLIDLTQFPAFVTPLGKGSIDEQHPRYGGVYVGTLSKQDVKQAVESADLILSVGALLSDFNTGSFSYSYKTKNVVEFHSDYVKVKNATFLGVQMKFALQNLLKVIPDVVKGYKSVPVPTKTPANKGVPASTPLKQEWLWNELSKFLQEGDVIISETGTSAFGINQTIFPKDAYGISQVLWGSIGFTTGATLGAAFAAEEIDPNKRVILFIGDGSLQLTVQEISTMIRWGLKPYLFVLNNDGYTIEKLIHGPHAEYNEIQTWDHLALLPAFGAKKYENHKIATTGEWDALTTDSEFQKNSVIRLIELKLPVFDAPESLIKQAQLTAATNAKQ,train_WT_idx003942,nad+ +train_WT_idx003943,train,N[C@@H](CC(=O)O)C(=O)O,MSSDSDRQCPVDGDIDQQEMIPSKKNAVLVDGVVLNGPTTDAKAGEKFVEEACRLIMEEVVLKATDVNEKVCEWRPPEQLKQLLDLEMRDSGEPPHKLLELCRDVIHYSVKTNHPRFFNQLYAGLDYYSLVARFMTEALNPSVYTYEVSPVFLLVEEAVLKKMIEFIGWKEGDGIFNPGGSVSNMYAMNLARYKYCPDIKEKGLSGSPRLILFTSAECHYSMKKAASFLGIGTENVCFVETDGRGKMIPEELEKQVWQARKEGAAPFLVCATSGTTVLGAFDPLDEIADICERHSLWLHVDASWGGSALMSRKHRKLLHGIHRADSVAWNPHKMLMAGIQCCALLVKDKSDLLKKCYSAKASYLFQQDKFYDVSYDTGDKSIQCSRRPDAFKFWMTWKALGTLGLEERVNRALALSRYLVDEIKKREGFKLLMEPEYANICFWYIPPSLREMEEGPEFWAKLNLVAPAIKERMMKKGSLMLGYQPHRGKVNFFRQVVISPQVSREDMDFLLDEIDLLGKDM,train_WT_idx003943,glutaral +train_WT_idx003944,train,N[C@@H](CC(=O)O)C(=O)O,MIRTMLQGKLHRVKVTHADLHYEGSCAIDQDFLDAAGILENEAIDIWNVTNGKRFSTYAIAAERGSRIISVNGAAAHCASVGDIVIIASFVTMPDEEARTWRPNVAYFEGDNEMKRTAKAIPVQVA,train_WT_idx003944,"2,5-dioxopentanoate" +train_WT_idx003945,train,O=C(O)CC(=O)C(=O)O,MVDFNKVLDLHELHTGVLDIQADIDVKKPSDLAEAYTPGVAELSKLIQSDPEAKRKYTMSGKLVAVVTDGTAVLGLGNMGPAGGLPIVEGKALLYKELAGVDAIPIAVEQIGAEKIIETIKNISQSFAGIHLEDISAPQCFEIEERLSKNLNIPVYHDDQAGTAIVVLAGLMNAAKLVNKKLEDLKIVINGVGAAGVATGRLFAEVGIKNVTLIDIEGKVNDKVKSYNRYQLELAKRFNRVAGTTLDEVIDGQDVFIGLSDAKVLTGTQVERMAKDAIIFALANPVPEILPEEALKHGAAVVATGSNQWPNQVNNVLVFPGLFKGLLSANVQHVDYKLQANIATAIADVIKNPDRNHIVPGVFDAGVVESVTKAVKDSAK,train_WT_idx003945,"2,5-dioxopentanoate" +train_WT_idx003947,train,Cc1ncc(COP(=O)(O)O)c(C=O)c1O,MAGQTIIVSGLNPAAILQSTIGGGASPTAAAAENGTRKVIPLSRDALQDFMLSIITQKLQDEKQPFYVLDLGEVVSLMDQWKSSLPNIRPFYAVKCNPEPSFLSILSAMGSNFDCASRAEIEYVLALGISPDRIVFANPCKPESDIIFAAKVGVNLTTYDSEDEVYKIRKHHPKSELLPRIKPMFDGNARCPMGPKYGALPEEVEPLLRAAQAARLTVSGVSFHIGSGDADSNAYLGAIAAAKEVFETAAKLGMSKMTVLDVGGGFTSGHQFTTAAVAVKSALKQHFDDEPELTIIAEPGRFFAETAFTLATTVIGKRVRGELREYWINDGLYGSMNCVLYDHATVNATPLAVLSNRTNVTCGGSKTFPTTVFGPTCDALDTVLRDYQLPELQVNDWLVFPNMGAYTKAAGSNFNGFNTSTIVTHLAYTYPS,train_WT_idx003947,nadp+ +train_WT_idx003948,train,NCCCC[C@H](N)C(=O)O,MAGQTIIVSGLNPAAILQSTIGGGASPTAAAAENGTRKVIPLSRDALQDFMLSIITQKLQDEKQPFYVLDLGEVVSLMDQWKSSLPNIRPFYAVKCNPEPSFLSILSAMGSNFDCASRAEIEYVLALGISPDRIVFANPCKPESDIIFAAKVGVNLTTYDSEDEVYKIRKHHPKSELLPRIKPMFDGNARCPMGPKYGALPEEVEPLLRAAQAARLTVSGVSFHIGSGDADSNAYLGAIAAAKEVFETAAKLGMSKMTVLDVGGGFTSGHQFTTAAVAVKSALKQHFDDEPELTIIAEPGRFFAETAFTLATTVIGKRVRGELREYWINDGLYGSMNCVLYDHATVNATPLAVLSNRTNVTCGGSKTFPTTVFGPTCDALDTVLRDYQLPELQVNDWLVFPNMGAYTKAAGSNFNGFNTSTIVTHLAYTYPS,train_WT_idx003948,nadp+ +train_WT_idx003949,train,NCCC[C@H](N)C(=O)O,MGDHDVALCHVSRYNHANYWAFVPLPTVSDDTGCDSLHHDSASERIRMAPPASASKAGAAEERLHPYERRLLDQYQIHLQPANRNPLSRADSAAGREETAQTPAQVQMVPVVAVADSTSDQHASVASSQDLVDLFFLEGSQAVDGLCFSPYPIYGWRTAEERRAAVCEVFKTYNVVTRLPASPAALAAAQRRYSRHRHSAIAPINKSAIETREQYWRRLSNLYTQKGVKDAASAADAAATTATNGAVPAAPAYEPEDPFYIIDLGRVVEQMARWRHELPMVRPYFAVKSNPQPAVLEVLSALGAGFDCASKEEIHMVLGRQLVASPDDIIFANPCKQLGDLREAQACGVTYVTVDNPLEMEKISRLMPSAHAIIRIKTNDSKAQCSFSTKFGAPLEDVEGLLEAARQFNVTVCGVSFHVGSGNDDQSAYVSAVRDAYQVFQQAVQYGFKCTILDIGGGFPGTEVVEGSGNTSFEAIARTIRPVLAELFGGGDVTIISEPGRYFTAASHALLMNVFASRTLRLSDVEVSRQAFQSVVSMDEPEEYQYYVNDGLYHSFNCILFDHAHPTLLLLNDGDGADGVESGTEAAAVCSEEEGETSLSGPLANDPLFMSAWDRRRSFARRPLRITTIFGPTCDSMDCILKKQPFPEMKLGDWLLVPDMGSYTTAAAGFFNGFATRRLEWVSSVDLCARPRPVYTREGNTLRCVSE,train_WT_idx003949,nadp+ +train_WT_idx003950,train,NCCC[C@H](N)C(=O)O,MDIVVNDDLSCRFLEGFNTRDALCKKISMNTCDEGDPFFVADLGDIVRKHETWKKCLPRVTPFYAVKCNDDWRVLGTLAALGTGFDCASNTEIQRVRGIGVPPEKIIYANPCKQISHIRYARDSGVDVMTFDCVDELEKVAKTHPKAKMVLRISTDDSLARCRLSVKFGAKVEDCRFILEQAKKLNIDVTGVSFHVGSGSTDASTFAQAISDSRFVFDMGTELGFNMHILDIGGGFPGTRDAPLKFEEIAGVINNALEKHFPPDLKLTIVAEPGRYYVASAFTLAVNVIAKKVTPGVQTDVGAHAESNAQSFMYYVNDGVYGSFNCILYDHAVVRPLPQREPIPNEKLYPSSVWGPTCDGLDQIVERYYLPEMQVGEWLLFEDMGAYTVVGTSSFNGFQSPTIYYVVSGLPDHVVRELKSQKS,train_WT_idx003950,nad+ +train_WT_idx003951,train,NCCC[C@H](N)C(=O)O,MSVLTRASLVEYNLLPIGKGADISKVIVDAYAKSGREAVCVLNVSEIERHYNIWKTHLPEVQVRYAVKCNMHPLLLRSLHLLGAGFDCASPAEVRAALSAGCPPSKIIYANPQKPKRSIEEAFRLNCNTFTFDSEHELLSMLESTPPGKVGRFVLRLLPPDESSSICRFGVKFGASPSECYRLIRLCKHLGANLVGFSFHVGSGCGSVDSFRLAVQYMGEAAKFAKEQGFTLTVLNIGGGYMSKGAERHYDEPNRHAHITPPSFEEIASALREEINRIKVYFTNKSEDLEIMAEPGRFFAGDIMTLGTRIYGRRIIFDKIEDNSCLTEKEIMESGKASINEVKYYVGDGVYGYYNAILFDHVVPHLRFTDKHGNRKELSGAHAGSSLNTSSIFGPTCDSLDCILKERKLPLLDVGDWVITDAFGAYTYAAATEFNGIPHVSVVCCIEE,train_WT_idx003951,nad+ +train_WT_idx003952,train,NCCC[C@H](N)C(=O)O,MRKEPYDFPLDDYISREEFNKIKKFSRDKETPFLIVDLQKIERSYDELVEHMPFAKIHYAVKANPLDKVVLALKRKGSNFDVATIYELDQLIRLGVEPERISYGNTIKKEKDIAYAYDNGVRLFVTDSESDLKKLARRAPGSRVFFRILTESDGADWPLSRKFGSHPDLIYKLILKAEKLGLEPYGLSFHVGSQQRDIGQWDNAIAKCKYLFEAVAEKGIHLKMINLGGGFPAKYQSQAHDLETYAHEIRRFLHEDFGEELPEILIEPGRSLVADAGIIVSEVIMIAKKARFNQYKWVYLDIGKFGGLIETLDECIKYPIFCDKKGCAEEVILAGPTCDSMDILYEHHKYSFPHTMRDGNRVYIFTTGAYTQSYSSICFNGFPPLKAYVI,train_WT_idx003952,nadp+ +train_WT_idx003953,train,NCCC[C@H](N)C(=O)O,MSIKVEDYFAPETFQRMKAFADKQETPFVVIDKQTIADAYDQLTDCFPFARIYYAVKANPATEITELLRDKGSNFDIASIYELDKVMKTGVGPERISYGNTIKKSKDIRYFYEKGVRLFATDSEADLRNIAKAAPGAKVYVRILTEGSTTADWPLSRKFGCQTDMAMDLLILARQLGLEPYGISFHVGSQQRDISVWDAAIAKVKVIFERLKEEDGIVLKMINMGGGFPANYITKTNDLETYAEEIIRFLKEDFGDDLPEIILEPGRSLIANAGILVSEVVLVARKSRTAVERWVYADVGKFSGLIETMDESIKFPIWTEKQGEMEEVVIAGPTCDSADIMYEHYKYGLPLNLASGDRLYWLSTGAYTTSYSAVEFNGFPPLKAFYL,train_WT_idx003953,nadp+ +train_WT_idx003955,train,NCCC[C@H](N)C(=O)O,MMEYWIRRALEVVKTPFLLFDLSVVEKKYLEMKAALKKADIYYAVKANSHPRIISLLARLGSNFDVASKGEIEKLLALGVDGKRMSFGNTIKREEDIAFAYKNGIRLFAVDSEMEVEKVAINAPGSFVFVRVETDGADADWPLSRKFGTNPEHALQLLSYASKMKLIPAGLSFHVGSQNLNPESWKKAIEIAGRVFKKAMRSGLNLFLLNVGGGFPVQHTKPIPSMEEIGKAIEEAIDENLWFVHNLKVIAEPGRYMVGEAGWLVTKVLLKSERSGEKWVYIDAGVFHGLAETIQNFEYEIRVLGKEREELEEYHLAGPTCDSVDVIYDRIFLPKSITLNDLVCFINAGAYTVEYNTRFNGIEPPKMVFIEELTEISIEEKIKTRVLD,train_WT_idx003955,nadp+ +train_WT_idx003956,train,NCCC[C@H](N)C(=O)O,MTKVVNYGEVQYGFAKRYFEEFLSERKGRIEKLLKPEKTPVLLMDIQGVKKKYLEVKYHFPEFNVYYAVKANDDESVIRALVEVGAGFEVASSQELEKVLRLGGKIEKVISSNPVKPPEFIEFAYQKGVRTFAVDSITEVKKIKDIAPRSKVYVRIAVPNEGSDWPLSRKFGVSVEEAVEILEYANDLGLVPYGITFHVGSQCNNLRNWFIAVKLSAQLWEKARAKGLKLQMLNMGGGIPVRYNYEALSVEDIAYYVKGLMRKYFPVQPYELQIEPGRGIVGDQGIMVTKVIGKAKRGSENWLYIDTGVFNGLAEALGGIRYPFFLEREGELKEWTIGGVSCDSMDVVAKNVYLPEPEVGDYLYILSAGAYTTVYASNFNGFPKPEVVPF,train_WT_idx003956,nad+ +train_WT_idx003957,train,NCCCC[C@H](N)C(=O)O,MDIVVNDDLSCRFLEGFNTRDALCKKISMNTCDEGDPFFVADLGDIVRKHETWKKCLPRVTPFYAVKCNDDWRVLGTLAALGTGFDCASNTEIQRVRGIGVPPEKIIYANPCKQISHIRYARDSGVDVMTFDCVDELEKVAKTHPKAKMVLRISTDDSLARCRLSVKFGAKVEDCRFILEQAKKLNIDVTGVSFHVGSGSTDASTFAQAISDSRFVFDMGTELGFNMHILDIGGGFPGTRDAPLKFEEIAGVINNALEKHFPPDLKLTIVAEPGRYYVASAFTLAVNVIAKKVTPGVQTDVGAHAESNAQSFMYYVNDGVYGSFNCILYDHAVVRPLPQREPIPNEKLYPSSVWGPTCDGLDQIVERYYLPEMQVGEWLLFEDMGAYTVVGTSSFNGFQSPTIYYVVSGLPDHVVRELKSQKS,train_WT_idx003957,nad+ +train_WT_idx003958,train,Cc1ncc(COP(=O)(O)O)c(C=O)c1O,MSSFTKDEFDCHILDEGFTAKDILDQKINEVSSSDDKDAFYVADLGDILKKHLRWLKALPRVTPFYAVKCNDSRAIVSTLAAIGTGFDCASKTEIQLVQGLGVPAERVIYANPCKQVSQIKYAASNGVQMMTFDSEIELMKVARAHPKAKLVLRIATDDSKAVCRLSVKFGATLKTSRLLLERAKELNIDVIGVSFHVGSGCTDPETFVQAVSDARCVFDMATEVGFSMHLLDIGGGFPGSEDTKLKFEEITSVINPALDKYFPSDSGVRIIAEPGRYYVASAFTLAVNIIAKKTVWKEQPGSDDEDESNEQTFMYYVNDGVYGSFNCILYDHAHVKALLQKRPKPDEKYYSSSIWGPTCDGLDRIVERCNLPEMHVGDWMLFENMGAYTVAAASTFNGFQRPNIYYVMSRPMWQLMKQIQSHGFPPEVEEQDDGTLPMSCAQESGMDRHPAACASARINV,train_WT_idx003958,nad+ +train_WT_idx003959,train,NCCCC[C@H](N)C(=O)O,MGDHDVALCHVSRYNHANYWAFVPLPTVSDDTGCDSLHHDSASERIRMAPPASASKAGAAEERLHPYERRLLDQYQIHLQPANRNPLSRADSAAGREETAQTPAQVQMVPVVAVADSTSDQHASVASSQDLVDLFFLEGSQAVDGLCFSPYPIYGWRTAEERRAAVCEVFKTYNVVTRLPASPAALAAAQRRYSRHRHSAIAPINKSAIETREQYWRRLSNLYTQKGVKDAASAADAAATTATNGAVPAAPAYEPEDPFYIIDLGRVVEQMARWRHELPMVRPYFAVKSNPQPAVLEVLSALGAGFDCASKEEIHMVLGRQLVASPDDIIFANPCKQLGDLREAQACGVTYVTVDNPLEMEKISRLMPSAHAIIRIKTNDSKAQCSFSTKFGAPLEDVEGLLEAARQFNVTVCGVSFHVGSGNDDQSAYVSAVRDAYQVFQQAVQYGFKCTILDIGGGFPGTEVVEGSGNTSFEAIARTIRPVLAELFGGGDVTIISEPGRYFTAASHALLMNVFASRTLRLSDVEVSRQAFQSVVSMDEPEEYQYYVNDGLYHSFNCILFDHAHPTLLLLNDGDGADGVESGTEAAAVCSEEEGETSLSGPLANDPLFMSAWDRRRSFARRPLRITTIFGPTCDSMDCILKKQPFPEMKLGDWLLVPDMGSYTTAAAGFFNGFATRRLEWVSSVDLCARPRPVYTREGNTLRCVSE,train_WT_idx003959,nad+ 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+train_WT_idx003961,train,N=C(N)NCCC[C@H](N)C(=O)O,MGDHDVALCHVSRYNHANYWAFVPLPTVSDDTGCDSLHHDSASERIRMAPPASASKAGAAEERLHPYERRLLDQYQIHLQPANRNPLSRADSAAGREETAQTPAQVQMVPVVAVADSTSDQHASVASSQDLVDLFFLEGSQAVDGLCFSPYPIYGWRTAEERRAAVCEVFKTYNVVTRLPASPAALAAAQRRYSRHRHSAIAPINKSAIETREQYWRRLSNLYTQKGVKDAASAADAAATTATNGAVPAAPAYEPEDPFYIIDLGRVVEQMARWRHELPMVRPYFAVKSNPQPAVLEVLSALGAGFDCASKEEIHMVLGRQLVASPDDIIFANPCKQLGDLREAQACGVTYVTVDNPLEMEKISRLMPSAHAIIRIKTNDSKAQCSFSTKFGAPLEDVEGLLEAARQFNVTVCGVSFHVGSGNDDQSAYVSAVRDAYQVFQQAVQYGFKCTILDIGGGFPGTEVVEGSGNTSFEAIARTIRPVLAELFGGGDVTIISEPGRYFTAASHALLMNVFASRTLRLSDVEVSRQAFQSVVSMDEPEEYQYYVNDGLYHSFNCILFDHAHPTLLLLNDGDGADGVESGTEAAAVCSEEEGETSLSGPLANDPLFMSAWDRRRSFARRPLRITTIFGPTCDSMDCILKKQPFPEMKLGDWLLVPDMGSYTTAAAGFFNGFATRRLEWVSSVDLCARPRPVYTREGNTLRCVSE,train_WT_idx003961,acetaldehyde +train_WT_idx003963,train,NCCCC[C@H](N)C(=O)O,MRKEPYDFPLDDYISREEFNKIKKFSRDKETPFLIVDLQKIERSYDELVEHMPFAKIHYAVKANPLDKVVLALKRKGSNFDVATIYELDQLIRLGVEPERISYGNTIKKEKDIAYAYDNGVRLFVTDSESDLKKLARRAPGSRVFFRILTESDGADWPLSRKFGSHPDLIYKLILKAEKLGLEPYGLSFHVGSQQRDIGQWDNAIAKCKYLFEAVAEKGIHLKMINLGGGFPAKYQSQAHDLETYAHEIRRFLHEDFGEELPEILIEPGRSLVADAGIIVSEVIMIAKKARFNQYKWVYLDIGKFGGLIETLDECIKYPIFCDKKGCAEEVILAGPTCDSMDILYEHHKYSFPHTMRDGNRVYIFTTGAYTQSYSSICFNGFPPLKAYVI,train_WT_idx003963,acetaldehyde +train_WT_idx003964,train,NCCCC[C@H](N)C(=O)O,MSIKVEDYFAPETFQRMKAFADKQETPFVVIDKQTIADAYDQLTDCFPFARIYYAVKANPATEITELLRDKGSNFDIASIYELDKVMKTGVGPERISYGNTIKKSKDIRYFYEKGVRLFATDSEADLRNIAKAAPGAKVYVRILTEGSTTADWPLSRKFGCQTDMAMDLLILARQLGLEPYGISFHVGSQQRDISVWDAAIAKVKVIFERLKEEDGIVLKMINMGGGFPANYITKTNDLETYAEEIIRFLKEDFGDDLPEIILEPGRSLIANAGILVSEVVLVARKSRTAVERWVYADVGKFSGLIETMDESIKFPIWTEKQGEMEEVVIAGPTCDSADIMYEHYKYGLPLNLASGDRLYWLSTGAYTTSYSAVEFNGFPPLKAFYL,train_WT_idx003964,acetaldehyde 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+train_WT_idx004084,train,CCC=O,MKLEGKKVTVHDMTLRDGMHPKRHQMTLEQMKSIACGLDAAGIPLIEVTHGDGLGGSSVNYGFPAHSDEEYLGAVIPLMKQAKVSALLLPGIGTVEHLKMAKDLGVNTIRVATHCTEADVSEQHITQSRKLGLDTVGFLMMAHMASPEKLVSQALLMQGYGANCIYVTDSAGYMLPDDVKARLSAVRAALKPETELGFHGHHNLAMGVANSIAAIEAGATRIDAAAAGLGAGAGNTPMEVFIAVCARMGIETGVDVFKIQDVAEDLVVPIMDHVIRIDRDSLTLGYAGVYSSFLLFAKRASAKYGVPARDILVELGRRGMVGGQEDMIEDTAMTMARERGLTLTAA,train_WT_idx004084,4-hydroxy-3-methylbenzaldehyde +train_WT_idx004086,train,CC(O)CC(=O)C(=O)[O-],MSWDLSTAKPPVVVDTTLRDGSHAHRHQYTVEEARAIAQALDEAGVYAIEVSHGDGLGGSSLQYGFSRTDEMELIRAVRETVRRAKVAALLLPGIGTRKELKEAVEAGIQMVRIATQCTEADISEQHFGMAKEMGLEAVGFLMMSHMRPPEFLAEQARLMEGYGADVVYIVDSAGAMLPEDAYARVKALKEALSRAKVGFHAHNNLGLAIGNTLAALAAGADWVDATLRGYGAGAGNAPLEVLAAVLDKAGLNPGLDVFKLLDAAEYVMGPILHFQPYPDRDSVAIGYAGVYSTFLLHAKRIGKELGVDPLAILLELGRRQAVAGQEDWILRVALELKEKEAGALAD,train_WT_idx004086,o2 +train_WT_idx004087,train,[Co+2],MSERVKVAILGSGNIGTDLMYKLLKNPGHMELVAVVGIDPKSEGLARARALGLEASHEGIAYILERPEIKIVFDATSAKAHVRHAKLLREAGKIAIDLTPAARGPYVVPPVNLKEHLDKDNVNLITCGGQATIPLVYAVHRVAPVLYAEMVSTVASRSAGPGTRQNIDEFTFTTARGLEAIGGAKKGKAIIILNPAEPPILMTNTVRCIPEDEGFDREAVVASVRAMEREVQAYVPGYRLKADPVFERLPTPWGERTVVSMLLEVEGAGDYLPKYAGNLDIMTASARRVGEVFAQHLLGKPVEEVVA,train_WT_idx004087,oxalate +train_WT_idx004088,train,[Mn+2],MSERVKVAILGSGNIGTDLMYKLLKNPGHMELVAVVGIDPKSEGLARARALGLEASHEGIAYILERPEIKIVFDATSAKAHVRHAKLLREAGKIAIDLTPAARGPYVVPPVNLKEHLDKDNVNLITCGGQATIPLVYAVHRVAPVLYAEMVSTVASRSAGPGTRQNIDEFTFTTARGLEAIGGAKKGKAIIILNPAEPPILMTNTVRCIPEDEGFDREAVVASVRAMEREVQAYVPGYRLKADPVFERLPTPWGERTVVSMLLEVEGAGDYLPKYAGNLDIMTASARRVGEVFAQHLLGKPVEEVVA,train_WT_idx004088,pyruvate +train_WT_idx004090,train,O=C(O)c1ccc(O)cc1,MSHPALTQLRALRYCKEIPALDPQLLDWLLLEDSMTKRFEQQGKTVSVTMIREGFVEQNEIPEELPLLPKESRYWLREILLCADGEPWLAGRTVVPVSTLSGPELALQKLGKTPLGRYLFTSSTLTRDFIEIGRDAGLWGRRSRLRLSGKPLLLTELFLPASPLY,train_WT_idx004090,pyruvate +train_WT_idx004091,train,C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O,MSHPALTQLRALRYCKEIPALDPQLLDWLLLEDSMTKRFEQQGKTVSVTMIREGFVEQNEIPEELPLLPKESRYWLREILLCADGEPWLAGRTVVPVSTLSGPELALQKLGKTPLGRYLFTSSTLTRDFIEIGRDAGLWGRRSRLRLSGKPLLLTELFLPASPLY,train_WT_idx004091,pyruvate +train_WT_idx004092,train,CCC(O)CC(=O)C(=O)[O-],MSWDLSTAKPPVVVDTTLRDGSHAHRHQYTVEEARAIAQALDEAGVYAIEVSHGDGLGGSSLQYGFSRTDEMELIRAVRETVRRAKVAALLLPGIGTRKELKEAVEAGIQMVRIATQCTEADISEQHFGMAKEMGLEAVGFLMMSHMRPPEFLAEQARLMEGYGADVVYIVDSAGAMLPEDAYARVKALKEALSRAKVGFHAHNNLGLAIGNTLAALAAGADWVDATLRGYGAGAGNAPLEVLAAVLDKAGLNPGLDVFKLLDAAEYVMGPILHFQPYPDRDSVAIGYAGVYSTFLLHAKRIGKELGVDPLAILLELGRRQAVAGQEDWILRVALELKEKEAGALAD,train_WT_idx004092,pyruvate +train_WT_idx004094,train,N[C@@H](CSc1ccccc1[N+](=O)[O-])C(=O)O,MAKRIVEPFRIKMVEKIRVPSREEREAALKEAGYNPFLLPSSAVYIDLLTDSGTNAMSDHQWAAMITGDEAYAGSRNYYDLKDKAKELFNYDYIIPAHQGRGAENILFPVLLKYKQKEGKAKNPVFISNFHFDTTAAHVELNGCKAINIVTEKAFDSETYDDWKGDFDIKKLKENIAQHGADNIVAIVSTVTCNSAGGQPVSMSNLKEVYEIAKQHGIFVVMDSARFCENAYFIKARDPKYKNATIKEVIFDMYKYADALTMSAKKDPLLNIGGLVAIRDNEEIFTLARQRCVPMEGFVTYGGLAGRDMAAMVQGLEEGTEEEYLHYRIGQVKYLGDRLREAGIPIQYPTGGHAVFVDCKKLVPQIPGDQFPAQAVINALYLESGVRAVEIGSFLLGRDPATGEQKHADMEFMRLTIARRVYTNDHMDYIADALIGLKEKFATLKGLEFEYEPPVLRHFTARLKPIE,train_WT_idx004094,4-methyl-2-oxopentanoate +train_WT_idx004096,train,NC(CC1C(O)=Nc2ccccc21)C(=O)O,MAKRIVEPFRIKMVEKIRVPSREEREAALKEAGYNPFLLPSSAVYIDLLTDSGTNAMSDHQWAAMITGDEAYAGSRNYYDLKDKAKELFNYDYIIPAHQGRGAENILFPVLLKYKQKEGKAKNPVFISNFHFDTTAAHVELNGCKAINIVTEKAFDSETYDDWKGDFDIKKLKENIAQHGADNIVAIVSTVTCNSAGGQPVSMSNLKEVYEIAKQHGIFVVMDSARFCENAYFIKARDPKYKNATIKEVIFDMYKYADALTMSAKKDPLLNIGGLVAIRDNEEIFTLARQRCVPMEGFVTYGGLAGRDMAAMVQGLEEGTEEEYLHYRIGQVKYLGDRLREAGIPIQYPTGGHAVFVDCKKLVPQIPGDQFPAQAVINALYLESGVRAVEIGSFLLGRDPATGEQKHADMEFMRLTIARRVYTNDHMDYIADALIGLKEKFATLKGLEFEYEPPVLRHFTARLKPIE,train_WT_idx004096,"1,4-benzoquinone" +train_WT_idx004097,train,CSCC[C@H](N)C(=O)O,MAKRIVEPFRIKMVEKIRVPSREEREAALKEAGYNPFLLPSSAVYIDLLTDSGTNAMSDHQWAAMITGDEAYAGSRNYYDLKDKAKELFNYDYIIPAHQGRGAENILFPVLLKYKQKEGKAKNPVFISNFHFDTTAAHVELNGCKAINIVTEKAFDSETYDDWKGDFDIKKLKENIAQHGADNIVAIVSTVTCNSAGGQPVSMSNLKEVYEIAKQHGIFVVMDSARFCENAYFIKARDPKYKNATIKEVIFDMYKYADALTMSAKKDPLLNIGGLVAIRDNEEIFTLARQRCVPMEGFVTYGGLAGRDMAAMVQGLEEGTEEEYLHYRIGQVKYLGDRLREAGIPIQYPTGGHAVFVDCKKLVPQIPGDQFPAQAVINALYLESGVRAVEIGSFLLGRDPATGEQKHADMEFMRLTIARRVYTNDHMDYIADALIGLKEKFATLKGLEFEYEPPVLRHFTARLKPIE,train_WT_idx004097,"1,4-benzoquinone" +train_WT_idx004098,train,N[C@@H](Cc1ccccc1)C(=O)O,MAKRIVEPFRIKMVEKIRVPSREEREAALKEAGYNPFLLPSSAVYIDLLTDSGTNAMSDHQWAAMITGDEAYAGSRNYYDLKDKAKELFNYDYIIPAHQGRGAENILFPVLLKYKQKEGKAKNPVFISNFHFDTTAAHVELNGCKAINIVTEKAFDSETYDDWKGDFDIKKLKENIAQHGADNIVAIVSTVTCNSAGGQPVSMSNLKEVYEIAKQHGIFVVMDSARFCENAYFIKARDPKYKNATIKEVIFDMYKYADALTMSAKKDPLLNIGGLVAIRDNEEIFTLARQRCVPMEGFVTYGGLAGRDMAAMVQGLEEGTEEEYLHYRIGQVKYLGDRLREAGIPIQYPTGGHAVFVDCKKLVPQIPGDQFPAQAVINALYLESGVRAVEIGSFLLGRDPATGEQKHADMEFMRLTIARRVYTNDHMDYIADALIGLKEKFATLKGLEFEYEPPVLRHFTARLKPIE,train_WT_idx004098,"1,4-benzoquinone" +train_WT_idx004101,train,O=C=O,MSTINGCLTSISPSRTQLKNTSTLRPTFIANSRVNPSSSVPPSLIRNQPVFAAPAPIITPTLKEDMAYEEAIAALKKLLSEKGELENEAASKVAQITSELADGGTPSASYPVQRIKEGFIKFKKEKYEKNPALYGELSKGQAPKFMVFACSDSRVCPSHVLDFQPGEAFMVRNIANMVPVFDKDKYAGVGAAIEYAVLHLKVENIVVIGHSACGGIKGLMSFPDAGPTTTDFIEDWVKICLPAKHKVLAEHGNATFAEQCTHCEKEAVNVSLGNLLTYPFVRDGLVKKTLALQGGYYDFVNGSFELWGLEYGLSPSQSV,train_WT_idx004101,butanal +train_WT_idx004102,train,O=S(=O)([O-])[O-],MSTINGCLTSISPSRTQLKNTSTLRPTFIANSRVNPSSSVPPSLIRNQPVFAAPAPIITPTLKEDMAYEEAIAALKKLLSEKGELENEAASKVAQITSELADGGTPSASYPVQRIKEGFIKFKKEKYEKNPALYGELSKGQAPKFMVFACSDSRVCPSHVLDFQPGEAFMVRNIANMVPVFDKDKYAGVGAAIEYAVLHLKVENIVVIGHSACGGIKGLMSFPDAGPTTTDFIEDWVKICLPAKHKVLAEHGNATFAEQCTHCEKEAVNVSLGNLLTYPFVRDGLVKKTLALQGGYYDFVNGSFELWGLEYGLSPSQSV,train_WT_idx004102,nad+ +train_WT_idx004103,train,O=C=O,MWALDFLLSFLLIQLAAQVDSSGTWCYDSQDPKCGPAHWKELAPACGGPTQSPINIDLRLVQRDYTLKPFIFQGYDSAPQDPWVLENDGHTVLLRVNSCQQNCPAIRGAGLPSPEYRLLQLHFHWGSPGHQGSEHSLDEKHGSMEMHMVHMNTKYQSMEDARSQPDGFAILAVLLVEEDRDNTNFSAIVSGLKNLSSPGVAVNLTSTFALASLLPSALRLLRYYRYSGSLTTPGCEPAVLWTVFENTVPIGHAQVVQFQAVLQTGPPGLHPRPLTSNFRPQQPLGGRRISASPEASVRSSVSTLPCLHLALVGLGVGLRLWQGP,train_WT_idx004103,nad+ 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+train_WT_idx004149,train,[Zn+2],MTDLIQRPRRLRKSPALRAMFEETTLSLNDLVLPIFVEEEIDDYKAVEAMPGVMRIPEKHLAREIERIANAGIRSVMTFGISHHTDETGSDAWREDGLVARMSRICKQTVPEMIVMSDTCFCEYTSHGHCGVLCEHGVDNDATLENLGKQAVVAAAAGADFIAPSAAMDGQVQAIRQALDAAGFKDTAIMSYSTKFASSFYGPFREAAGSALKGDRKSYQMNPMNRREAIRESLLDEAQGADCLMVKPAGAYLDIVRELRERTELPIGAYQVSGEYAMIKFAALAGAIDEEKVVLESLGSIKRAGADLIFSYFALDLAEKKILR,train_WT_idx004149,nadph +train_WT_idx004150,train,CC(C)C(O)(CC(=O)O)C(=O)O,MRSIIKGRVWKFGNNVDTDAILPARYLVYTKPEELAQFVMTGADPDFPKKVKPGDIIVGGKNFGCGSSREHAPLGLKGAGISCVIAESFARIFYRNAINVGLPLIECKGISEKVNEGDELEVNLETGEIKNLTTGEVLKGQKLPEFMMEILEAGGLMPYLKKKMAESQ,train_WT_idx004150,dihydroxyacetone 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+train_WT_idx004196,train,CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O,MDSPTTQRPNMEIGRAFVNYHPSIWGEHFIAASPDVMRLDAHKGRGEELKEVVRNMFSTVNDPLLKMNLIDAIQRLGVAYHFEMEIDKALGQMYDDHINGKDDGFDLQTLALQFRLLRQQGYNVSSGVFAKFKDDEGNFSSILSKDTHGLLSLYEAAFLGTHGDDILDEAITFTTVHLKSTLPHVSAPLTKLVELALEIPLHRRMERLQTRFYISIYEEDRERNDVLLEFSKLEFLRLQSLHQRELRDISLWWKEMDLLAKLPFTRDRVLEGYFWTVGVYFEPHYSRARMIMTKMIAFATVMDDTYDVYGTLEELELLTATIERWNRGDMDQLPDYMKVIFIALLDGVDATEDDLTGEGKSYRIYYLKEAVKDLAKAYLAEARWVSSGYVPTSEEYMKVALISAVYPMLFVAFLIGMDEVVTKEVLEWAIHMPTMLRTCSIVARLMDDIPSNKLEQERKHVSSSVECYMKEHGTSYHESIQKLREMVASGWKDINKECLKPTPVPTAVINVILNFTRVLEIIYQHRDGYTDASVETKEHIASLFVDPIPL,train_WT_idx004196,protoporphyrinogen ix +train_WT_idx004197,train,[Mg+2],MALKVLSVATQMAIPSNLTTCLQPSHFKSSPKLLSSTNSSSRSRLRVYCSSSQLTTERRSGNYNPSRWDVNFIQSLLSDYKEDKHVIRASELVTLVKMELEKETDQIRQLELIDDLQRMGLSDHFQNEFKEILSSIYLDHHYYKNPFPKEERDLYSTSLAFRLLREHGFQVAQEVFDSFKNEEGEFKESLSDDTRGLLQLYEASFLLTEGETTLESAREFATKFLEEKVNEGGVDGDLLTRIAYSLDIPLHWRIKRPNAPVWIEWYRKRPDMNPVVLELAILDLNIVQAQFQEELKESFRWWRNTGFVEKLPFARDRLVECYFWNTGIIEPRQHASARIMMGKVNALITVIDDIYDVYGTLEELEQFTDLIRRWDINSIDQLPDYMQLCFLALNNFVDDTSYDVMKEKGVNVIPYLRQSWVDLADKYMVEARWFYGGHKPSLEEYLENSWQSISGPCMLTHIFFRVTDSFTKETVDSLYKYHDLVRWSSFVLRLADDLGTSVEEVSRGDVPKSLQCYMSDYNASEAEARKHVKWLIAEVWKKMNAERVSKDSPFGKDFIGCAVDLGRMAQLMYHNGDGHGTQHPIIHQQMTRTLFEPFA,train_WT_idx004197,protoporphyrinogen ix 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mode 100644 index 00000000..d0095485 --- /dev/null +++ b/models/CatRange/benchmarks/retrained_comparators/runs/realkcat_kcat_esmc_fold5/catpred_input_val.csv @@ -0,0 +1,2354 @@ +pair_id,split,SMILES,sequence,pdbpath,substrate_name +val_WT_idx001199,val,O=N[O-],MHFSSSSTLFTCITLIPLVCLILHASLSDAQLTPTFYDNSCPNVSNIVRDTIVNELRSDPRIAASILRLHFHDCFVNGCDASILLDNTTSFRTEKDAFGNANSARGFPVIDRMKAAVESACPRTVSCADLLTIAAQQSVTLAGGPSWRVPLGRRDSLQAFLDLANANLPAPFFTLPQLKDSFRNVGLNRSSDLVALSGGHTFGKNQCRFIMDRLYNFSNTGLPDPTLNTTYLQTLRGLCPLNGNLSALVDFDLRTPTIFDNKYYVNLEEQKGLIQSDQELFSSPNATDTIPLVRSFANSTQTFFNAFVEAMDRMGNITPLTGTQGQIRLNCRVVNSNSLLHDMVEVVDFVSSM,val_WT_idx001199,imp 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+val_MD_idx008275,val,O=C([O-])[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,MEQTWRWYGPNDPVSLADVRQAGATGVVTALHHIPNGEVWSVEEILKRKAIIEDAGLVWSVVESVPIHEDIKTHTGNYEQWIANYQQTLRNLAQCGIRTVCYNFMPVLDWTRTDLEYVLPDGSKALRFDQIEFAAFEMHILKRPGAEADYTEEEIAQAAERFATMSDEDKARLTRNIIAGLPGAEDGYTLDQFRKHLELYKDIDKAKLRENFAVFLKAIIPVAEEVGVRMAVHPDDPPRPILGLPRIVSTIEDMQWMVDTVNSMANGFTMCTGSYGVRADNDLVDMIKQFGPRIYFTHLRSTMREDNPKTFHEAAHLNGDVDMYEVVKAIVEEEHRRKAEGKEDLIPMRPDHGHQMLDDLKKKTNPGYSAIGRLKGLAEVRGVELAIQRAFFSR,val_MD_idx008275,"d-tagatose 1,6-bisphosphate" +val_WT_idx013415,val,N[C@@H](CCC(=O)O)C(=O)O,MNTDDILFSYGEEDIPLKALSFPIFETTNFYFDSFDEMSKALRNGDYEFVYKRGSNPTTRLVEKKLAALEECEDARLVASGMSAISLSILHFLSSGDHVVCVDEAYSWAKKFFNYLSKKFDIEVSYVPPDAERIVEAITKKTKLIYLESPTSMRMKVIDIRKVTEAAGELKIKTVIDNTWASPIFQKPKLLGVDVVVHSATKYISGHGDVMAGVIAGDVEDMKNIFVDEYKNIGPVLSPIEAWLILRGLRTLELRMKKHYENALVVSDFLMDHPKVLEVNYPMNPRSPQYELASSQMSGGSGLMSFRLKTDSAEKVKEFVESLRVFRMAVSWGSHENLVVPRVAYGDCPKKDVNLIRIHVGLGDPEKLVEDLDQALKKI,val_WT_idx013415,(r)-3-hydroxyvaleryl-coa 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+val_MD_idx009244,val,N[C@@H](CCC(=O)O)C(=O)O,MALLSQAGGSYTVVPSGVCSKAGTKAVVSGGVRNLDVLRMKEAFGSSYSRSLSTKSMLLHSVKRSKRGHQLIVAASPPTEEAVVATEPLTREDLIAYLASGCKTKDKYRIGTEHEKFGFEVNTLRPMKYDQIAELLNGIAERFEWEKVMEGDKIIGLKQGKQSISLEPGGQFELSGAPLETLHQTCAEVNSHLYQVKAVAEEMGIGFLGIGFQPKWRREDIPIMPKGRYDIMRNYMPKVGTLGLDMMLRTCTVQVNLDFSSEADMIRKFRAGLALQPIATALFANSPFTEGKPNGFLSMRSHIWTDTDKDRTGMLPFVFDDSFGFEQYVDYALDVPMYFAYRKNKYIDCTGMTFRQFLAGKLPSLPGELPSYNDWENHLTTIFPEVRLKRYLEMRGADGGPWRRLCALPAFWVGLLYDDDSLQAILDLTADWTPAEREMLRNKVPVTGLKTPFRDGLLKHVAEDVLKLAKDGLERRGYKEAGFLNAVDEVVRTGVTPAEKLLEMYNGEWGQSVDPVFEELLY,val_MD_idx009244,l-cysteine +val_WT_idx000182,val,CC(=O)C(=O)c1ccccc1,MELFLAGRRVLVTGAGKGIGRGTVQALHATGARVVAVSRTQADLDSLVRECPGIEPVCVDLGDWEATERALGSVGPVDLLVNNAAVALLQPFLEVTKEAFDRSFEVNLRAVIQVSQIVARGLIARGVPGAIVNVSSQCSQRAVTNHSVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTSMGQATWSDPHKAKTMLNRIPLGKFAEVEHVVNAILFLLSDRSGMTTGSTLPVEGGFWAC,val_WT_idx000182,nad+ +val_WT_idx000213,val,O=C[C@H](O)[C@H](O)CO,MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAHVVAVSRTQADLDSLVSECPGVETVCVDLADWEATEQALSSVGPVDLLVNNAAVALLQPFLEVTKEAFDMSFNVNLRAVIQVSQIVARGMIARGAPGAIVNVSSQASQRALANHSVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTSMGRTNWSDPHKAKVMLDRIPLGKFAEVENVVDAILFLLSHRSNMTTGSTLPVDGGFLVT,val_WT_idx000213,all-trans-retinal +val_MD_idx002735,val,COC1=C[C@]23CCN(C)[C@H](Cc4ccc(OC)c(O)c42)C3=CC1=O,MPETCPNTVTKRRCAVVTGGNKGIGFEICKQLSSNGIMVVLTCRDVTKGHEAVEKLKNSNHENVVFHQLDVTDPIATMSSLADFIKTHFGKLDILVNNAGVAGFSVDADRFKAMISDIGEDSEELVKIYEKPEAQELMSETYELAEECLKINYNGVKSVTEVLIPLLQLSDSPRIVNVSSSTGSLVYVSNETALEILGDGDALTEERIDMVVNMLLKDFKENLIETNGWPSFGAAYTTSKACLNAYTRVLANKIPKFQVNCVCPGLVKTEMNYGIGNYTAEEGAEHVVRIALFPDDGPSGFFYDCSELSAF,val_MD_idx002735,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +val_MD_idx002364,val,C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O,MTSENPLLALREKISALDEKLLALLAERRELAVEVGKAKLLSHRPVRDIDRERDLLERLITLGKAHHLDAHYITRLFQLIIEDSVLTQQALLQQHLNKINPHSARIAFLGPKGSYSHLAARQYAARHFEQFIESGCAKFADIFNQVETGQADYAVVPIENTSSGAINDVYDLLQHTSLSIVGEMTLTIDHCLLVSGTTDLSTINTVYSHPQPFQQSSKFLNRYPHWKIEYTESTSAAMEKVAQAKSPHVAALGSEAGGTLYGLQVLERIEANQRQNFTRFVVLARKAINVSDQVPAKTTLLMATGQQAGALVEALLVLRNHNLIMTRLESRPIHGNPWEEMFYLDIQANLESAEMQKALKELGEITRSMKVLGCYPSENVVPVDPT,val_MD_idx002364,"5alpha-androstane-3alpha,17beta-diol" +val_WT_idx013721,val,C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O,MARVFESDSGSGCSNVLSLDLIRESLIRQEDTIVFSLIERAKFPLNSPAFEESRCLDSGSFSSLTEFFVRETEIIQAKVGRYEYPEENPFFLENIPHSVFPTHKYPSALHPKALSVNINKQIWDIYFKELLPLFVKPGDDGNYPSTAASDLACLQALSRRIHYGKFVAEVKFRDAPQDYEPAIRAQDREALMKLLTFEKVEEMVKKRVQKKAETFGQEVKFNSGYGDESKKKYKVDPLLASRIYGEWLIPLTKLVEVEYLLRRLD,val_WT_idx013721,udp-glucose +val_MD_idx005352,val,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2[nH]1,MSLVVFPFKHEHPEVLLHNVRVAAAHPRVHEVLCIGYERDQTYEAVERAAPEISRATGTPVSVRLQERLGTLRPGKGDGMNTALRYFLEETQWERIHFYDADITSFGPDWITKAEEAADFGYGLVRHYFPRASTDAMITWMITRTGFALLWPHTELSWIEQPLGGALLMRREVAAMLYEDERVRRRSDWGIDTLYTFVTVQQGVSIYECYIPEGKAHRLYGGLDDLRTMLVECFAAIQSLQHEVVGQPAIHRQEHPHRVPVHIAERVGYDVEATLHRLMQHWTPRQVELLELFTTPVREGLRTCQRRPAFNFMDEMAWAATYHVLLEHFQPGDPDWEELLFKLWTTRVLNYTMTVALRGYDYAQQYLYRMLGRYRYQAALENGRGHPVPPRAALSTA,val_MD_idx005352,dimethylallyl diphosphate +val_WT_idx007259,val,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSRLLSRQHLAAVRRSAPFACVSRWLHTPSFATVSPQEVSGSSPAEVQNFVQGSWTASANWNWIVDPLNGDKFIKVAEVQGTEIKSFMESLSKCPKHGLHNPLKAPERYLMYGDISAKAAHMLGQPTVLDFFAKLIQRVSPKSYQQALAEVQVSQKFLENFCGDQVRFLARSFAVPGNHLGQRSNGYRWPYGPVAIITPFNFPLEIPLLQLMGALYMGNKPVLKVDSKVSIVMEQMIRLLHDCGLPAEDMDFINSDGAVMNKLLLEANPKMTLFTGSSRVAEKLAADLKGRVKLEDAGFDWKILGPDVQEVDYVAWVCDQDAYACSGQKCSAQSVLFMHKNWSSSGLLEKMKKLSERRKLEDLTIGPVLTVTTEAMIEHMNNLLKIRGSKVLFGGEPLANHSIPKIYGAMKPTAVFVPLEEILKSGNFELVTKEIFGPFQVVTEYSEDQLELVLEACERMNAHLTAAIVSNDPLFLQDVLGRSVNGTTYAGIRARTTGAPQNHWFGPAGDPRGAGIGTPEAIKLVWSCHREIIYDVGPVPESWALPSAT,val_WT_idx007259,urea +val_WT_idx005603,val,C[C@]12CC[C@H]3[C@@H](CCC4=C(O)C(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O,MDPKYQRVELNDGHFMPVLGFGTYAPPEVPRNRAVEVTKLAIEAGFRHIDSAYLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCTFFQPQMVQPALESSLKKLQLDYVDLYLLHFPMALKPGETPLPKDENGKVIFDTVDLSATWEVMEKCKDAGLAKSIGVSNFNCRQLEMILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSKDIVLVAHSALGTQRHKLWVDPNSPVLLEDPVLCALAKKHKQTPALIALRYQLQRGVVVLAKSYNEQRIRENIQVFEFQLTSEDMKVLDGLNRNYRYVVMDFLMDHPDYPFSDEY,val_WT_idx005603,atp +val_WT_idx012758,val,O=C([O-])C(=O)c1ccccc1,MTVTTLDSLSERRGADVLLEVLRSEGVRYIFGNPGTTELPLIDALTDAPDIAYVLALQEASAVAMADGYAQGARRPGFLNLHTAGGLGHGMGNLLNAQISGTPLVVTAGQQDSRHVITDPLLFGDLTTIAAPTVKWAREVTHADQLPVLLRRAFHDSAAAPSGPVFLSLPMDVMEAMTAAPLGEISTIDHHAVAGSLDRLADHLAGIAPGRLALIAGDEVDASDASTQAVRLADLLAAPVYGSSWPAHIPFPTAHPLWMGNLPTKASGIAEILGRYDAVFALGGKSLITVLYTEGSAVPPGTQVFQLSADARDLGRTYATQLSTVGNVRASLDVLLPLLEARLAPHAETYARLRREAVAAYDARRAALEAKADAAFADPVIHPLVAAREIGRAVGSDIAIIDEAPATLGHLRTILHSTWTRQYSSIRGGVLGWGMPASVGFSLGLDRAPVVCIVGDGAAMYSPQALWTAAHEGLPVTFVVINNAEYNILKQFMKSQTHYASVRANRFIAMDLTEPRIDFLALATSMGVPSRRVERAADIAGAVEAGIRSGAPNLVEVVVSAA,val_WT_idx012758,dihydrofolate +val_WT_idx006064,val,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MSTSPSDPFHSFARTSFKSKAAKRAATHSLPPLPGPGRLPPGLETKYDVAIVGSGPIGCTFARELTEAGYNVAMFEIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMPVSVPVNTMVVDTLSPASWQASTFFVRNGANPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFEKLQRPLLVKNDAKADDAEWDRLYTKAESYFKTGTDQFAESIRHNLVLHKLQEEYKGVRDFQQIPLAATRRSPTFVEWSAAHTVFDLENRPNKDAPKERFNLFPAVACERVVRNDANSEIEGLEVRDLVGGERTLIKADVYILTAGAVHNTQLLANSGFGQLGRPDPQNPPQLLPYLGTHITEQTLVFCQTVMSTELIDSVKADMTIVGKPGEPGYSVTYRPGDASNKHPDWWNEKVKNHMMRHQEDPLPIPFEDPEPQVTTLFQSTHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPRAENVLWFSDKITDAYNLPQPTFDFRFPGGREAEDMMTDMCVMSAKIGGFLPGSYPQFMEPGLVLHLGGTHRMGFDEKADKCCVDTDSRVFGFKNLFLGGCGNIPTAYAANPTLTAMSLAIKSCEYIKKNFKPSTFTAKHHN,val_WT_idx006064,atp +val_MD_idx002887,val,C[C@@H](O)CC(=O)[O-],MLKGKVAVVTGSTSGIGLGIATALAAQGADIVLNGFGDAAEIEKVRAGLAAQHGVKVLYDGADLSKGEAVRGLVDNAVRQMGRIDILVNNAGIAHTALIEDFPTEKWDAILALNLSAVFHGTAAALPHMKKQGFGRIINIASAHGLVASANKSAYVAAKHGVVGFTKVTALETAGQGITANAICPGWVRTPLVEKQISALAEKNGVDQETAARELLSEKQPSLQFVTPEQLGGTAVFLASDAAAQITGTTVSVDGGWTAR,val_MD_idx002887,morin +val_WT_idx004006,val,C=C(OP(=O)(O)O)C(=O)O,MSPSKMNATVGSTSEVEQKIRQELALSDEVTTIRRNAPAAVLYEDGLKENKTVISSSGALIAYSGVKTGRSPKDKRIVEEPTSKDEIWWGPVNKPCSERTWSINRERAADYLRTRDHIYIVDAFAGWDPKYRIKVRVVCARAYHALFMTNMLIRPTEEELAHFGEPDFTVWNAGQFPANLHTQDMSSKSTIEINFKAMEMIILGTEYAGEMKKGIFTVMFYLMPVHHNVLTLHSSANQGIQNGDVTLFFGLSGTGKTTLSADPHRLLIGDDEHCWSDHGVFNIEGGCYAKCINLSAEKEPEIFDAIKFGSVLENVIYDEKSHVVDYDDSSITENTRCAYPIDYIPSAKIPCLADSHPKNIILLTCDASGVLPPVSKLTPEQVMYHFISGYTSKMAGTEQGVTEPEPTFSSCFGQPFLALHPIRYATMLATKMSQHKANAYLINTGWTGSSYVSGGKRCPLKYTRAILDSIHDGSLANETYETLPIFNLQVPTKVNGVPAELLNPAKNWSQGESKYRGAVTNLANLFVQNFKIYQDRATPDVLAAGPQFE,val_WT_idx004006,nad+ +val_WT_idx008450,val,NCC[C@H](O)C(O)=N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O,MTGSAATIRPAKAADAVAWAQLRLGLWPDADDPLETLVAALAEDAGAVFLACAAGGQAIGFAEVRLRHDYVNGTDSSPVGFLEGWYVQPQWQGRGVGRALLAAVRAWTRDAGCRELASDSRVEDVQAHAAHRACGFEETERVVYFRMPLEPSA,val_WT_idx008450,2-phospho-d-glycerate +val_WT_idx012889,val,Oc1ccccc1O,MRFEDYPAEPFRIKSVETVKMIDKAAREEVIKKAGYNTFLINSEDVYIDLLTDSGTNAMSDKQWGGLMQGDEAYAGSRNFFHLEETVKEIFGFKHIVPTHQGRGAENILSQIAIKPGQYVPGNMYFTTTRYHQERNGGIFKDIIRDEAHDATLNVPFKGDIDLNKLQKLIDEVGAENIAYVCLAVTVNLAGGQPVSMKNMKAVRELTKKHGIKVFYDATRCVENAYFIKEQEEGYQDKTIKEIVHEMFSYADGCTMSGKKDCLVNIGGFLCMNDEDLFLAAKEIVVVYEGMPSYGGLAGRDMEAMAIGLRESLQYEYIRHRILQVRYLGEKLKEAGVPILEPVGGHAVFLDARRFCPHIPQEEFPAQALAAAIYVECGVRTMERGIISAGRDVKTGENHKPKLETVRVTIPRRVYTYKHMDVVAEGIIKLYKHKEDIKPLEFVYEPKQLRFFTARFGIKK,val_WT_idx012889,7-cyano-7-carbaguanine +val_MD_idx008800,val,OC1OC[C@H](O)[C@H](O)[C@H]1O,MLTTGKKEFWFVVGSQHLYGEETLAEVRAHAQAMTDALNESAVLPYPLVLQDLAVNADKITSIMKEVNYRDEVAGVITWMHTFSPAKMWIRGTKLLQKPLLHLATQFNESIPWPTIDMDFMNLNQSAHGDREYGFINARLKKQNKVVVGYWERPEVQQQIAEWMDVAVAYNESFNIKVARFGDNMRNVAVTEGDKIEAQIQFGWTVDYFGIGDLVQYVNAVTDEEINRLFAEYADLYEFDYGTYSREDWEKSVKVQASYEIAIKRFLDDGGYNAFTTNFEDLYGMKQLPGLAVQRLMAQGYGFAGEGDWKTAALDRLLKVMSRNQSTGFMEDITYELAAGQESILQSHMLEVDPSLASNKPKIIVSPLGIGDREDPARLVFDGKAGDGVVVSMADFGTHYKLLINEVSAFEPTVPAPNLPVARVLWEVKPNFQDGVKAWLENGGGHHTVVSLFLTTDQMITYAKLVDLEYVVIK,val_MD_idx008800,n(omega)-(l-arginino)succinate +val_MD_idx003396,val,OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O,YLPAQQIDVQSSLLSDPSKVAGKTYDYIIAGGGLTGLTVAAKLTENPKIKVLVIEKGFYESNDGAIIEDPNAYGQIFGTTVDQNYLTVPLINNRTNNIKAGKGLGGSTLINGDSWTRPDKVQIDSWEKVFGMEGWNWDNMFEYMKKAEAARTPTAAQLAAGHSFNATCHGTNGTVQSGARDNGQPWSPIMKALMNTVSALGVPVQQDFLCGHPRGVSMIMNNLDENQVRVDAARAWLLPNYQRSNLEILTGQMVGKVLFKQTASGPQAVGVNFGTNKAVNFDVFAKHEVLLAAGSAISPLILEYSGIGLKSVLDQANVTQLLDLPVGINMQDQTTTTVSSRASSAGAGQGQAVFFANFTETFGDYAPQARDLLNTKLDQWAEETVARGGFHNVTALKVQYENYRNWLLDEDVAFAELFMDTEGIINFDLWDLIPFTRGSVHILSSDPYLWQFANDPKFFLNEFDLLGQAAASKLARDLTSQGAMKEYFAGETLPGYNLVQNATLSQWSDYVLQNFRPNWHAVSSCSMMSRELGGVVDATAKVYGTQGLRVIDGSIPPTQVSSHVMTIFYGMALKVADAILDDYAKSA,val_MD_idx003396,d-tryptophan +val_WT_idx004528,val,N[C@@H](CS)C(=O)O,MLKIFNTLTRQKEEFKPIHAGEVGMYVCGITVYDLCHIGHGRTFVAFDVVARYLRFLGYKLKYVRNITDIDDKIIKRANENGESFVALVDRMIAEMHKDFDALNILRPDMEPRATHHIAEIIELTEQLIAKGHAYVADNGDVMFDVPTDPTYGVLSRQDLDQLQAGARVDVVDDKRNPMDFVLWKMSKEGEPSWPSPWGAGRPGWHIECSAMNCKQLGNHFDIHGGGSDLMFPHHENEIAQSTCAHDGQYVNYWMHSGMVMVDREKMSKSLGNFFTVRDVLKYYDAETVRYFLMSGHYRSQLNYSEENLKQARAALERLYTALRGTDKTVAPAGGEAFEARFIEAMDDDFNTPEAYSVLFDMAREVNRLKVEDMAAANAMASHLRKLSAVLGLLEQEPEAFLQSGAQADDSEVAEIEALIQQRLDARKAKDWAAADAARDRLNEMGIVLEDGPQGTTWRRK,val_WT_idx004528,biopterin +val_WT_idx001074,val,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MNTDRRALLKLTAGLLLSPLARGQAPFPEPPVLKSREGLLQVRLKVAPTPVTVAGREARLWTYGGSFPGPTLRVRPGDTVRLELENLLPESTNLHWHGLPISPKVDDPFLEIPPRETWSYVFTVPQDLAGTFWYHPHLHGRVAPQLFAGLAGALVVESPVDGIPELREAEEHLLVLKDLELASGRPAAHTPMDWINGKEGNLLLVNGASRPTLRAGKATLRLRLLNASNARYFLLKLEAHPLYLIASDGGFLEEPYEVPELLLAPGERAEVLVRFQKEGAFRLLALPYDRGVHMMGGMEHMGHGGMAMGTSQRPQTLLTLVAPPRPKPLPLPKALAKLPALSPNQARVTRRITFTEDMMAGRFFINGKTFDHRRVDFRGRVGDLEVWELENQGDMDHPFHLHTHPFQVLSVNGKAFPYRALKDVVNLKAKEVVRLLVPLRNLPGKTVFHCHIVEHEDRGMMGILEVS,val_WT_idx001074,nadph +val_MD_idx003402,val,OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O,YLPAQQIDVQSSLLSDPSKVAGKTYDYIIAGGGLTGLTVAAKLTENPKIKVLVIEKGFYESNDGAIIEDPNAYGQIFGTTVDQNYLTVPLINNRTNNIKAGKGLGGSTLINGDSWTRPDKVQIDSWEKVFGMEGWNWDNMFEYMKKAEAARTPTAAQLAAGHSFNATCHGTNGTVQSGARDNGQPWSPIMKALMNTVSALGVPVQQDFLCGHPRGVSMIMNNLDENQVRVDAARAWLLPNYQRSNLEILTGQMVGKVLFKQTASGPQAVGVNFGTNKAVNFDVFAKHEVLLAAGSAISPLILEYSGIGLKSVLDQANVTQLLDLPVGINMQDQTTTTVSSRASSAGAGQGQAVFFANFTETFGDYAPQARDLLNTKLDQWAEETVARGGFHNVTALKVQYENYRNWLLDEDVAFAELVMDTEGKINFDLWDLIPFTRGSVHILSSDPYLWQFANDPKFFLNEFDLLGQAAASKLARDLTSQGAMKEYFAGETLPGYNLVQNATLSQWSDYVLQNFRPNWHAVSSCSMMSRELGGVVDATAKVYGTQGLRVIDGSIPPTQVSSHVMTIFYGMALKVADAILDDYAKSA,val_MD_idx003402,d-tryptophan +val_WT_idx005001,val,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MAPPSVLMVGTGEYTTGFVGGGASGSDKKVGVVGLSLFDLRRRGKVGDLSMVGVSGKKFPGIRDHLHRNISQVYNNLDTSFASFPADDQTDPDAYKTAIDALPKGSAITIFTPDSTHYPIALYAIERGIHVLITKPATQRLGDHLALVEAARKHGVFVFVEHHKRFDPAYSDARAKAKTLGDFNYFYSYMSQPKSQLETFKAWAGRDSDISYYLNSHHIDVCESMVPEYKPVRVTATASQGTAAALGCVPETEDTITLLVEWRRRDNPAKIATGVYTASWTAPQNAGVHSNQYFHYMAANGEIRVNQAKRGYEVTGDEQGLIHFNPFYMRYAPDEEGNFSGQTGYGYISFEKFIDAVTAVNEGRVTLDQLDARPLPTLRNTIATTAILDAGRKSLDERRPVEIVSEGDKWELK,val_WT_idx005001,heptanoyl-coa +val_WT_idx007232,val,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MMSLEVIEVRSPSNLKVIGTVKRMSKDEVRGEIEEAYKGFEIISRMPLYKRTAILRKISEILEREQERLARLLAMEAGKPISDSRVEVLRASRLFRQAAEEVGIVLEGKNYRVDAYEYPPGNENRIVLSTREPIGVVTAILPFNFPINSFAHKVAPALAVGNSVVVKPSINTPLAAVEMKKILVEAGLPDSAVRVVTGYSSEIGDEIITHPLVGLITLTGSTQTGLKIASKAISLGKRIIMELGGSDPIIILEDANIERASSIAVRARFEYAGQNCNAGKRIIVRQEVYDKFVKAFNEKAKALKVGEPLDETTDVGPVINKESVENLNSVLEDAKVKGGRVEILNRGPESGSFFPLTMVTNPSLDMLVLKSEVFGPIVPIVSVKSDEEAIRIANSTEYGLQSAIFTNDVNRALKLSRELKFGAVIINDSTRLRWDSLPFGGFKKTGIGREGVRETMLEMTENKLIAITLL,val_WT_idx007232,n-acetyl-l-methionine +val_MD_idx000233,val,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPISEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDEYALFEATHGTAPDIAGQDKANPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTKDFESLMDGAKLLKCSEFGDAIIENM,val_MD_idx000233,13-cis-retinal +val_MD_idx003659,val,O=C(O)c1ccc(O)c(O)c1,MKTQVAIIGAGPSGLLLGQLLHKAGIDNVILERQTPDYVLGRIRAGVLEQGMVDLLREAGVDRRMARDGLVHEGVEIAFAGQRRRIDLKRLSGGKTVTVYGQTEVTRDLMEAREACGATTVYQAAEVRLHDLQGERPYVTFERDGERLRLDCDYIAGCDGFHGISRQSIPAERLKVFERVYPFGWLGLLADTPPVSHELIYANHPRGFALCSQRSATRSRYYVQVPLSEKVEDWSDERFWTELKARLPSEVAEKLVTGPSLEKSIAPLRSFVVEPMQHGRLFLAGDAAHIVPPTGAKGLNLAASDVSTLYRLLLKAYREGRGELLERYSAICLRRIWKAERFSWWMTSVLHRFPDTDAFSQRIQQTELEYYLGSEAGLATIAENFVGLPYEEIE,val_MD_idx003659,nadph +val_WT_idx005008,val,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MGSVEGERTTVGWAARDPSGTLSPYTFNLRNTGPDDVYIKVHYCGICHSDLHQIKNDLGMSNYPMVPGHEVVGEVIEVGSNVTKFKVGEVVGAGLIVGSCRNCRACKSDIEQYCAKKIWNCNDVYTDGKPTQGGFAETMVVNQNFVVKIPEGMSPEQVAPLLCAGVTVYSPLSHFGLKESGLRGGILGLGGVGHMGVKIAKAMGHNVTVISSSEKKKQEALEHLGADDYVVSSDETQMQKIADSLDYIIDTVPVGHPLEPYLSLLKVDGKLILMGVINTPLQFVSPMVMLGRKTITGSFIGSIKETEEMLGFWKEKGLSSMIEVVKMDYINKAFERLEKNDVRYRFVVDVAGSKLDQ,val_WT_idx005008,malonyl-coa +val_WT_idx009995,val,C=C(C)CCOP(=O)(O)O,MSLVVLKLGGSVVTDKDEPETVDEAGLAAAADAVAPLAESRRVVVVHGGGSFGHHHAAEHGVSSESGSHDARGVRAIHDAMKRLNDAVLDALEERGVAALPVHPLSAGAREADGSLSLPLAATETMLDEGFVPVLHGDVISHAGKGATIVSGDDLVVSLASGLGADRVGLCSTVPGVLDADGDVIPEITAFADAADALGGSDSTDVTGGMAAKVRKLLALGAPAHVFGPEGLSAFVAGESPGTVIRGE,val_WT_idx009995,d-galactose +val_WT_idx014101,val,C[C@H](N)C(=O)O,MERKTVLVIADLGGCPPHMFYKSAAEKYNLVSFIPRPFAITASHAALIEKYSVAVIKDKDYFKSLADFEHPDSIYWAHEDHNKPEEEVVEQIVKVAEMFGADAITTNNELFIAPMAKACERLGLRGAGVQAAENARDKNKMRDAFNKAGVKSIKNKRVTTLEDFRAALEEIGTPLILKPTYLASSIGVTLITDTETAEDEFNRVNDYLKSINVPKAVTFEAPFIAEEFLQGEYGDWYQTEGYSDYISIEGIMADGEYFPIAIHDKTPQIGFTETSHITPSILDEEAKKKIVEAAKKANEGLGLQNCATHTEIKLMKNREPGLIESAARFAGWNMIPNIKKVFGLDMAQLLLDVLCFGKDADLPDGLLDQEPYYVADCHLYPQHFKQNGQIPETAEDLVIEAIDIPDGLLKGDTEIVSFSAAAPGTSVDLTLFEAFNSIAAFELKGSNSQDVAESIRQIQQHAKLTAKYVLPV,val_WT_idx014101,5-phospho-alpha-d-ribose 1-diphosphate +val_MD_idx006394,val,N=c1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)c2[nH]1,MTDDKKKGKFIVFEGLDRSGKSTQSKLLVEYLKNNNVEVKHLYFPNRETGIGQIISKYLKMENSMSNETIHLLFSANRWEHMNEIKSLLLKGIWVVCDRYAYSGVAYSSGALNLNKTWCMNPDQGLIKPDVVFYLNVPPNYAQNRSDYGEEIFEKVETQKKIYETYKHFAHEDYWINIDATRKIEDIHNDIVKEVTKIKVEPEEFNFLWS,val_MD_idx006394,phosphate +val_MD_idx000382,val,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEESEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGEFIQVGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPEYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTGAPKVGTTEIWSIINPGRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEEGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDRHK,val_MD_idx000382,methanol +val_WT_idx004062,val,[Mg+2],MLRSIPRRVPRRLPIFTTTATAGGPSRLAQRAFTCGYLRMSPSSLPPVQPPVSSTLPSDSYQLLSTADKAGDAEDALYEQQIKDVEAWWNSPRFEGIKRPYSAADVVSKRGSLQQTYPSSLMARKLFNLLNERAAENKPVHTMGAIDPVQMTQQAPNQEVLYVSGWACSSVLTTTNEVSPDFGDYPYNTVPNQVQRLFKAQQLHDRKHWDARRKMTPEQRKSTPYIDYMRPIIADGDTGHGGLTAVLKLAKLFAENGAAAVHFEDQMHGGKKCGHLAGKVLVPIGEHINRLVATRFQWDMMGVENLVIARTDSESGKLLSSAIDVRDHEFILGVTEESEPLAETLQAMEREGAAPSEIDAFELDWVKRHKLVTFDEAVDAHLEAEGAPQAARDAYKKRVKENPDLSITRRRELANDYTKTPVVWSCDIPRTREGFYHYRAGFPAATKRAKEFGPYADLLWVETGDPNVEKAAKLAGEVRAALPGKKLVYNLSPSFNWMGQGFDEASLKSFIWDLAQHGFVLQLISLAGLHSGATITAELSRAFKDEGMLAYVRLIQAREKELGVDVLTHQKWSGAPYMDGIVGAIQSGSSSSKSMGEGNTEKGF,val_WT_idx004062,nad+ +val_WT_idx005501,val,O=C(O)C(=O)CO,MAKPVSIEVYNPNGKYRVVSTKPMPGTRWINLLVDQGCRVEICHLKKTILSVEDIIDLIGDKCDGVIGQLTEDWGETLFSALSKAGGKAFSNMAVGYNNVDVEAANKYGIAVGNTPGVLTETTAELAASLSLAAARRIVEADEFMRGGLYEGWLPHLFVGNLLKGQTVGVIGAGRIGSAYARMMVEGFKMNLIYFDLYQSTRLEKFVTAYGQFLKANGEQPVTWKRASSMEEVLREADLISLHPVLDKTTYHLVNKERLAMMKKEAILVNCSRGPVIDEAALVEHLKENPMFRVGLDVFEEEPFMKPGLADTKNAIVVPHIASASKWTREGMATLAALNVLGRVKGYPIWHDPNRVDPFLNENASPPNASPSIVNSKALGLPVSKL,val_WT_idx005501,l-valine +val_WT_idx001019,val,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDPHK,val_WT_idx001019,p-nitrobenzaldehyde +val_WT_idx003884,val,N=c1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O3)c2[nH]1,MGASRLYTLVLVLQPQRVLLGMKKRGFGAGRWNGFGGKVQEGETIEDGARRELQEESGLTVDALHKVGQIVFEFVGEPELMDVHVFCTDSIQGTPVESDEMRPCWFQLDQIPFKDMWPDDSYWFPLLLQKKKFHGYFKFQGQDTILDYTLREVDTV,val_WT_idx003884,nad+ +val_WT_idx010110,val,CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O,MSNAVPAEISVQLSLALNAIERHLESTLLAVHLYGSALDGGLKPYSDIDLLVTVAARLDETVRQALVVDLLEISASPGQSEALRALEVTIVVHGDVVPWRYPARRELQFGEWQRKDILAGIFEPATTDVDLAILLTKVRQHSLALAGSAAEDFFNPVPEGDLFKALSDTLKLWNSQPDWEGDERNVVLTLSRIWYSAATGKIAPKDIVANWAMERLPDQHKPVLLEARQAYLGQGEDCLASRADQLAAFVHFVKHEATKLLSAMPVMSNNSFKPTPLRGAA,val_WT_idx010110,5beta-androstan-17beta-ol-3-one +val_MD_idx004976,val,CC(=O)C(=O)[O-],MNELPGTSDTPLLDQIHGPKDLKRLSREQLPALTEELRGEIVRVCSRGGLHLASSLGAVDIITALHYVLDSPRDRILFDVGHQAYAHKILTGRRDQMADIKKEGGISGFTKVSESEHDAITVGHASTSLANALGMALARDAQGKDFHVAAVIGDGSLTGGMALAALNTIGDMGRKMLIVLNDNEMSISENVGAMNKFMRGLQVQKWFQEGEGAGKKAVEAVSKPLADFMSRAKNSTRHFFDPASVNPFAAMGVRYVGPVDGHNVQELVWLLERLVDLDGPTILHIVTTKGKGLSYAEADPIYWHGPAKFDPATGEYVPSSAYSWSAAFGEAVTEWAKTDPRTFVVTPAMREGSGLVEFSRVHPHRYLDVGIAEEVAVTTAAGMALQGMRPVVAIASTFLQRAYDQVLHDVAIEHLNVTFCIDRAGIVGADGATHNGVFDLSFLRSIPGVRIGLPKDAAELRGMLKYAQTHDGPFAIRYPRGNTAQVPAGTWPDLKWGEWERLKGGDDVVILAGGKALDYALKAAEDLPGVGVVNARFVKPLDEEMLREVGGRARALITVEDNTVVGGFGGAVLEALNSMNLHPTVRVLGIPDEFQEHATAESVHARAGIDAPAIRTVLAELGVDVPIEV,val_MD_idx004976,d-glucosamine 1-phosphate +val_WT_idx009986,val,CC(C)=CCOP(=O)(O)O,MIILKLGGSVITRKDSEEPAIDRDNLERIASEIGNASPSSLMIVHGAGSFGHPFAGEYRIGSEIENEEDLRRRRFGFALTQNWVKKLNSHVCDALLAEGIPAVSMQPSAFIRAHAGRISHADISLIRSYLEEGMVPVVYGDVVLDSDRRLKFSVISGDQLINHFSLRLMPERVILGTDVDGVYTRNPKKHPDARLLDVIGSLDDLESLDGTLNTDVTGGMVGKIRELLLLAEKGVESEIINAAVPGNIERALLGEEVRGTRITGKH,val_WT_idx009986,1-nonanol +val_WT_idx008559,val,N=C(O)CC[C@H](N)C(O)=NCC(=O)O,MASSASTTNHHAKMSLLNRRFVVVGLIVLLIFAVFSEAEASYGAYKVKVINEFPHDPEAYTQGLLYAENDTLFESTGLYGRSSVRKVALQNGKVETVHEMQASDFGEGLTLLGESLFQLTWLQDTGFIYDRYNFSKFKKFTHHMQDGWGLATDGKVIFGSDGTSTLYKIDPKTMKVIRKQVVKSQGHEVRYLNELEYVKDEVWSNVYGTDCIARISPKDGTVIGWILLQSLREDLKSRGYKYFEVLNGIAWDRDGDRIFVTGKLWPKIFEIKLLPLPPSAPLIGEINNLCTPKLNHSILEI,val_WT_idx008559,maleate +val_MD_idx004665,val,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MMEQVCDVFDIYAICACCKVESKNEGKKNEVFNNYTFRGLGNKGVLPYKCNSLDMKYFRAVTTYVNESKYEKLKYKRCKYLNKETVDNVNDMPNSKKLQNVVVMGRTNWESIPKKFKPLSNRINVILSRTLKKEDFDEDVYIINKVEDLIVLLGKLNYYKCFIIGGSVVYQEFLEKKLIKKIYFTRINSTYECDVFFPEINENEYQIISVSDVYTSNNTTLDFIIYKKTNNKMLNEQNCIKGEEKNNDMPLKNDDKDTCHMKKLTEFYKNVDKYKINYENDDDDEEEDDFVYFNFNKEKEEKNKNSIHPNDFQIYNSLKYKYHPEYQYLNIIYDIMMNGNKQSDRTGVGVLSKFGYIMKFDLSQYFPLLTTKKLFLRGIIEELLWFIRGETNGNTLLNKNVRIWEANGTREFLDNRKLFHREVNDLGPIYGFQWRHFGAEYTNMYDNYENKGVDQLKNIINLIKNDPTSRRILLCAWNVKDLDQMALPPCHILCQFYVFDGKLSCIMYQRSCDLGLGVPFNIASYSIFTHMIAQVCNLQPAQFIHVLGNAHVYNNHIDSLKIQLNRIPYPFPTLKLNPDIKNIEDFTISDFTIQNYVHHEKISMDMAA,val_MD_idx004665,nad+ +val_MD_idx003615,val,NCCS(=O)(=O)O,MSERLSITPLGPYIGAQISGADLTRPLSDNQFEQLYHAVLRHQVVFLRDQAITPQQQRALAQRFGELHIHPVYPHAEGVDEIIVLDTHNDNPPDNDNWHTEVTFIETPPAGAILAAKELPSTGGDTLWTSGIAAYEALSVPFRQLLSGLRAEHDFRKSFPEYKYRKTEEEHQRWREAVAKNPPLLHPVVRTHPVSGKQALFVNEGFTTRIVDVSEKESEALLSFLFAHITKPEFQVRWRWQPNDIAIWDNRVTQHYANADYLPQRRIMHRATILGDKPFYRAG,val_MD_idx003615,nadph +val_MD_idx001699,val,[Ca+2],MRIRRQAGTGARASMARAIGVMTTALAVLVGAVGGVAGAEVSTAQDNPYERGPDPTEDSIEAIRGPFSVATERVSSFASGFGGGTIYYPRETDEGTFGAVAVAPGFTASQGSMSWYGERVASQGFIVFTIDTNTRLDQPGQRGRQLLAALDYLVERSDRKVRERLDPARLAVMGHSMGGGGSLEATVMRPSLKASIPLTPWNLDKTWGQVQVPTFIIGAELDTIAPVSTHAKPFYESLPSSLPKAYMELDGATHFAPNIPNTTIAKYVISWLKRFVDEDTRYSQFLCPNPTDRAIEEYRSTCPY,val_MD_idx001699,3-bromopyruvate +val_MD_idx006800,val,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,MKSRYLLFFLPLIVAKYTSAATMQPFHSPEESVNSQFYLPPPPGNDDPAFRYDKEAYFKGYAIKGSPRWKQAAEDADHSVENIARIFSPVVGAKINPKDTPETWNMLQNLLKMGGYYATASAKKYYMRTRPFVLFNHSTCRPEDENTLRKDGSYPSGHTAYSTLLALVLSQARPERAQELARRGWEFGQSRVICGAHWQSDVDAGRYVGAVEFARLQTIPAFQKSLAKVREELNDKNNLLSKEERPELNY,val_MD_idx006800,ump +val_WT_idx006159,val,COc1cccc(CO)c1,MTIPDEVDIIICGGGSSGCVPAGRLANLDPSLSVLLIEAGEDNLNNPWVYRPGIYPRNMKLDSKTASFYYSRPSEHLDGRRAIVPCANILGGGSSINFMMYTRASASDYDDFQAEGWKTKDLVPLMRKHETYQRACNNRELHGFDGPIKVSFGNYTYPIMRDFLRAAESQDIPITDDLQDLKTGHGAEHWLKWINRDTGRRSDAAHAYVHSTRAKQSNLHLKCNTKVDKVIIENGRAVGVATVPSKPLDGHDPPRKIFRARKQIIISSGTLSSPLILQRSGIGDPEKLRAAGIRPLMNLPGVGRNFQDHYLTFSVFRAKPDVESFDDFVRGDPEVQKKVFDEWNLKGTGPLATNGIDAGVKIRPTEKELEEMKKWPTPEFVDGWETYFKNKPDKPVMHYSVIAGWFGDHMLMPPGKFFTMFHFLEYPFSRGFTHVKSADPYGNPDFDAGFMNDKRDMAAMVWGYIKSRETARRMSSYAGEVTAMHPHFAYDSPARAFDLDLETTKAYAGPNHITAGIQHGSWSHPLEKGNPSLETHLNSHRQDTRNELQYSNEDIKHIEKWVQRHVETTWHSLGTCSMAPREGNSLTKHGGVVDERLNVHGVEGLKVCDLSICPDNVGCNTFSTALLIGEKCAMLVAEDLGYSGAALEMKVPTYHAPGEFTGLARL,val_WT_idx006159,3-phospho-d-glycerate +val_WT_idx011638,val,CC(O)=N[C@@H](CCC(=O)O)C(=O)O,MTSKGPEEEHPSVTLFRQYLRIRTVQPKPDYGAAVAFFEETARQLGLGCQKVEVAPGYVVTVLTWPGTNPTLSSILLNSHTDVVPVFKEHWSHDPFEAFKDSEGYIYARGAQDMKCVSIQYLEAVRRLKVEGHRFPRTIHMTFVPDEEVGGHQGMELFVQRPEFHALRAGFALDEGIANPTDAFTVFYSERSPWWVRVTSTGRPGHASRFMEDTAAEKLHKVVNSILAFREKEWQRLQSNPHLKEGSVTSVNLTKLEGGVAYNVIPATMSASFDFRVAPDVDFKAFEEQLQSWCQAAGEGVTLEFAQKWMHPQVTPTDDSNPWWAAFSRVCKDMNLTLEPEIMPAATDNRYIRAVGVPALGFSPMNRTPVLLHDHDERLHEAVFLRGVDIYTRLLPALASVPALPSDS,val_WT_idx011638,"2-oxo-delta3-4,5,5-trimethylcyclopentenylacetyl-coa" +val_WT_idx013332,val,[C-]#N.[K+],MASVSRRLLRRETIPCFSHTVRKLFSTVGSPSFAQRLRDLPKDFPSTNAKRDASLLIGKTPLVFLNKVTEGCEAYVAAKQEHFQPTCSIKDRPAIAMIADAEKKKLIIPGKTTLIEPTSGNMGISLAFMAAMKGYRIIMTMPSYTSLERRVTMRSFGAELVLTDPAKGMGGTVKKAYDLLDSTPDAFMCQQFANPANTQIHFDTTGPEIWEDTLGNVDIFVMGIGSGGTVSGVGRYLKSKNPNVKIYGVEPAESNILNGGKPGPHAITGNGVGFKPEILDMDVMESVLEVSSEDAIKMARELALKEGLMVGISSGANTVAAIRLAKMPENKGKLIVTIHASFGERYLSSVLFDELRKEAEEMKPVSVD,val_WT_idx013332,malonyl-coa +val_WT_idx011803,val,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12,MLKVISSLLFYMTASLMAVASPLAHSGESRGEYPTVSEIPVGEVRLYQIDDGVWSHIATHTFDGVVYPSNGLIVRDGDELLLIDTAWGTKNTVALLAEIEKQIGLPVTRSVSTHFHDDRVGGVDALRAAGVATYASPSTRRLAEAEGNEVPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSANVLYGGCAVLELSRTSAGNVADADLAEWPGSVERIQQHYPEAEVVIPGHGLPGGLDLLQHTANVVKAHTNRSVAE,val_WT_idx011803,(e)-4-hydroxyphenylacetaldoxime +val_MD_idx009298,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MLDKIVIANRGEIALRILRACKRLGIKTVAVHSSADRDLKHVLLADETVCIGPAPSVKSYLNIPAIISAAEITGAVAIHPGYGFLSENANFAEQVERSGFIFIGPKAETIRLMGDKVSAIAAMKKAGVPCVPGSDGPLGDDMDKNRAIAKRIGYPVIIKASGGGGGRGMRVVRGDAELAQSISMTRAEAKAAFSNDMVYMEKYLENPRHVEIQVLADGQGNAIYLAERDCSMQRRHQKVVEEAPAPGITPELRRYIGERCAKACVDIGYRGAGTFEFLFENGEFYFIEMNTRIQVEHPVTEMITGVDLIKEQLRIAAGQPLSIKQEEVHVRGHAVECRINAEDPNTFLPSPGKITRFHAPGGFGVRWESHIYAGYTVPPYYDSMIGKLICYGENRDVAIARMKNALQELIIDGIKTNVDLQIRIMNDENFQHGGTNIHYLEKKLGLQEK,val_MD_idx009298,l-leucine +val_MD_idx004176,val,C=CC1=C(C)C(/C=c2\[nH]/c(=C\c3[nH]c(/C=C4\N=C(O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)=NC1=O,MSENFAVATPVRVGIVGTGYAAQRRAEVFRGDRRSQLVSFWGNSEANTAKFADTFGVRPQQSWQALINDPEIDLVLIATINQLHGAIAEAALQAGKHVVLEYPLALTYAMGKKLQQLAREKGKLLHVEHIELLGGVHQAIRQNLGKIGEVFYARYSTIMGQNPAPQRWTYHHQQFGFPLVAALSRISAFTDLFGTVQQVDAQCRFWDQPNPEYFRACLATAYLQFNNGLKAEVIYGKGEVFHQNERIFTLHGDRGTLIFVGETGRLIQGQTETEITVGSRRGLFRQDTEAVLDYLTTGKPLYVDLEASLYALEVADLCAQACGYKVEN,val_MD_idx004176,acryloyl-coa +val_WT_idx013085,val,CC([O-])=N[C@@H]1[C@@H](O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)[C@@H](OS(=O)(=O)O)[C@@H](CO)O[C@H]1O,MKMLNKLAGYLLPIMVLLNVAPCLGQVVASNETLYQVVKEVKPGGLVQIADGTYKDVQLIVSNSGKSGLPITIKALNPGKVFFTGDAKVELRGEHLILEGIWFKDGNRAIQAWKSHGPGLVAIYGSYNRITACVFDCFDEANSAYITTSLTEDGKVPQHCRIDHCSFTDKITFDQVINLNNTARAIKDGSVGGPAMYHRVDHCFFSNPQKPGNAGGGIRIGYYRNDIGRCLVDSNLFMRQDSEAEIITSKSQENVYYGNTYLNCQGTMNFRHGDHQVAINNFYIGNDQRFGYGGMFVWGSRHVIACNYFELSETIKSRGNAALYLNPGAMASEHALAFDMLIANNAFINVNGYAIHFNPLDERRKEYCAANRLKFETPHQLMLKGNLFFKDKPYVYPFFKDDYFIAGKNSWTGNVALGVEKGIPVNISANRSAYKPVKIKDIQPIEGIALDLNALISKGITGKPLSWDEVRPYWLKEMPGTYALTARLSADRAAKFKAVIKRNKEH,val_WT_idx013085,s-adenosyl-l-methionine +val_WT_idx010807,val,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,MDRPVRVLFVCLGNICRSPMAEGIFRKLLKERGLEDRFEVDSAGTGAWHVGEPMDPRARRVLEEEGAYFPHVARRLTREDVLAYDHILVMDRENLEEVLRRFPEARGKVRLVLEELGGGEVQDPYYGDLEDFREVYWTLEAALQAFLDRHGSPSPAAEGRA,val_WT_idx010807,hydroxypyruvate +val_MD_idx001819,val,O=[N+]([O-])c1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1,MATNLFFNAHHSPVGAFASFTLGFPGKSGGLDLELARPPRQNVFIGVESPHEPGLYHILPFAETAGEDESKRYDIENPDPNPQKPNILIPFAKERIEREFRVATDTWKAGDLTLTIYSPVKAVPDPETASEEELKLALVPAVIVEMTIDNTNGTRTRRAFFGFEGTDPYTSMRRIDDTCPQLRGVGQGRILGIASKDEGVRSALHFSMEDILTATLEENWTFGLGKVGALIADVPAGEKKTYQFAVCFYRGGCVTAGMDASYFYTRFFHNIEEVGLYALEQAEVLKEQAFRSNELIEKEWLSDDQKFMMAHAIRSYYGNTQLLEHEGKPIWVVNEGEYRMMNTFDLTVDQLFFELKMNPWTVKNVLDFYVERYSYEDRVRFPGDETEYPGGISFTHDMGVANTFSRPHYSSYELYGISGCFSHMTHAQLVNWVLCAAVYIEQTKDWAWRDRRLTILEQCLESMVRRDHPDPEKRNGVMGLDSTRTMGGAEITTYDSLDVSLGQARNNLYLAGKCWAAYVALEKLFRDVGKEELAALAREQAEKCAATIVSHVTEDGYIPAVMGEGNDSKIIPAIEGLVFPYFTNCHEALREDGRFGDYIRALRQHLQYVLREGICLFPDGGWKISSTSNNSWLSKIYLCQFIARRILGWEWDEQGKRADAAHVAWLTHPTLSIWSWSDQIIAGEISGSKYYPRGVTSILWLEEGE,val_MD_idx001819,nadh +val_WT_idx004772,val,CC=O,MSDEIVTNKSVTYVNNTTPVTITSSELDLRSCYQDDEVVIEVHAAALNPIDFITHQLCNSYIFGKYPKTYSRDYSGVIIKAGKDVDNRWKVGDKVNGMYSHIYGERGTLTHYLILNPAKDVPITHMVEVPKDENDPYDDFVYAAAWPLTFGTAFSTLYDFKKDWTSDSKVLVIGASTSVSYAFVHIAKNYFNIGTVVGICSKNSIERNKKLGYDYLVPYDEGSIVENVKKLKQSVLENDKFDMIFDSVGNHDFFPVIDQFLKPKAKNSFYVTIAGNNKADYKNISWRDFVSLSSILKAINPFKKYNWRFGHPYPPNNFIEVGNEMIKKGTYKPPIDSVYEFDQYKEAIDRLMSNRAKGKVVVKMK,val_WT_idx004772,carnosine +val_WT_idx004583,val,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS,MLDYFFNPRGIAVIGASNDPKKLGYEVFKNLKEYQGGKVYPVNVREEEVQGVKAYKSVKEIPGEVDLAIIVVPKKFVKQTLIECGEKGVKGVVIITAGFGETGEEGKREEKELVEIAHKYGMRIIGPNCVGIMNTHANLNATFITVAKKGNVAFISQSGALGAGIVYKTIKEDIGFSKFISVGNMADLDFADLMEYLADTQEDKAIALYIEGIKDGRRFIEVAKKVTKKKPVIALKAGKSESGSRAAASHTGSLAGSWKIYEAAFKQSGVLVANTIDEMLSMARAFTQPLPKGNRVAIMTNAGGPGVLTADEIDKRGLKLANLEEKTIEELRSFLPPMAAVKNPVDMIASARGEDYYRTAKLLLQDPNVDILIAICVVPTFAGMTPTEHAEGIIRAVKEVNNGKPVLALFMAGYVSEKAKELLEKNGIPTYERPEDVAAAAYALVQQAKNVGGGVNG,val_WT_idx004583,nadh +val_WT_idx008703,val,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MEQQKEITKGGFTLPGEAGFEKLTLELANRWGADVIRDSDGTELSDDILNAGYGIYSTICLIRDHNAWAKANIDKLQQTFLVTSPVVANSETLTIDLMEGFFKEQFLVNDSEEALEYWQVYDRTTETLLQKESWSYHPQNQTVVLTGICPWHKYTVSFMAYRIWEEISMYNHTTNNWNKEHLMQIDPIHKETQEYLLTWMDDWCKKHEQTTVVRFTSMFYNFVWMWGSNEKNRYLFSDWASYDFTVSPHALKLFEEEYGYVLTAEDFIHQGKFHVTHMPADKHKLDWMEFINNFVVDFGKKLIDIVHNYGKLAYVFYDDSWVGVEPYHKNFEKFGFDGLIKCVFSGFEVRLCAGVKVNTHELRLHPYLFPVGLGGAPTFMEGGNPTLDAKNYWISVRRALLREPIDRIGLGGYLHLVEDFPDFTDYIEKIANEFRRIKELHNAGKPMALKPRIAVLHSWGSLRSWTLSGHFHETYMHDLIHINESLSGLPFDVKFINFEDINQGALEEVDVVINAGIMGSAWTGGQAWEDQEIIERLTRFVYEGKAFIGVNEPSALTGYDTLYRMAHVLGVDMDLGDRVSHGRYSFTEEPVEELEFAECGPKAKRNIYLTDGLAKVLKEENGIPVMTSYEFGRGRGIYLASYEHSIKNARTLLNIILYAAGESFHQEGITNNVYTECAYYEKDKILVMINNSNTLQESSVTIKGRTYTKDIPAFDTVILPLE,val_WT_idx008703,n(omega)-(l-arginino)succinate +val_WT_idx010354,val,CC(=O)Oc1ccc([N+](=O)[O-])cc1,MAIAAGIMRDYALYSGELQEKIELLVYLPSNFSPLHKYSLLIAQDGKDYFMYGKVKRVIETLMEEGTIDRTIVVGIPYRNVNDRYEKYHPAGQKHEAYIRFLAHELVPFLDHELPTYQMGKGRALIGDSLGGTISLLAGLLYPHTFGNIAMQSPYIDDSVLARIRAFRDPSLLSIYHSVGTEETAVKTTDGHVRDFITPNRVARDLFMEKQFAYTYHEFAGGHAWTYWQPDLPRAVSAILSL,val_WT_idx010354,nadp+ +val_WT_idx003879,val,Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1,MSTGEAIPRVAVVVFILNGNSILLGRRRSSIGNSTFALPGGHLEFGESFEECAAREVMEETGLKIEKMKLLTVTNNVFKEAPTPSHYVSVSIRAVLVDPSQEPKNMEPEKCEGWDWYDWENLPKPLFWPLEKLFGSGFNPFTHGGGD,val_WT_idx003879,nad+ +val_WT_idx009830,val,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MFVRVKLNKPVKWYRFYSTLDSHSLKLQSGSKFVKIKPVNNLRSSSSADFVSPPNSKLQSLIWQNPLQNVYITKKPWTPSTREAMVEFITHLHESYPEVNVIVQPDVAEEISQDFKSPLENDPNRPHILYTGPEQDIVNRTDLLVTLGGDGTILHGVSMFGNTQVPPVLAFALGTLGFLSPFDFKEHKKVFQEVISSRAKCLHRTRLECHLKKKDSNSSIVTHAMNDIFLHRGNSPHLTNLDIFIDGEFLTRTTADGVALATPTGSTAYSLSAGGSIVSPLVPAILMTPICPRSLSFRPLILPHSSHIRIKIGSKLNQKPVNSVVKLSVDGIPQQDLDVGDEIYVINEVGTIYIDGTQLPTTRKTENDFNNSKKPKRSGIYCVAKTENDWIRGINELLGFNSSFRLTKRQTDND,val_WT_idx009830,coniferyl alcohol +val_MD_idx003051,val,O=C(O)CCC(=O)C(=O)O,MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGAHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL,val_MD_idx003051,h2o2 +val_WT_idx010228,val,O[C@@H](CS)[C@@H](O)CS,MYARPLRSLYLYTLRAHQPRRGFATPIHRVVFTTNENGVALSPEEQRKQLLAAYNEDWEAKQITYDELKPKTLSPSPDTVIVDVREPEELQQGFIPTAHNLPLTHVLAGAFALDEATFEQKFGWKKPSKDQELIIYCKKGKRSGIATDWAKKGGYTNITEYRGSWLDWATREGLKSPEKSQ,val_WT_idx010228,shikimate +val_WT_idx012091,val,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12,MELPNIMHPVAKLSTALAAALMLSGCMPGEIRPTIGQQMETGDQRFGDLVFRQLAPNVWQHTSYLDMPGFGAVASNGLIVRDGGRVLVVDTAWTDDQTAQILNWIKQEINLPVALAVVTHAHQDKMGGMNALHAAGIATYANALSNQLAPQEGLVAAQHSLTFAANGWVEPATAPNFGPLKVFYPGPGHTSDNITVGIDGTDIAFGGCLIKDSKAKSLGNLGDADTEHYAASARAFGAAFPKASMIVMSHSAPDSRAAITHTARMADKLR,val_WT_idx012091,succinate semialdehyde +val_MD_idx001227,val,CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O,MMLSATQPLSEKLPAHGCRHVAIIMDGNGRWAKKQGKIRAFGHKAGAKSVRRAVSFAANNGIEALTLYAFSSENWNRPAQEVSALMELFVWALDSEVKSLHRHNVRLRIIGDTSRFNSRLQERIRKSEALTAGNTGLTLNIAANYGGRWDIVQGVRQLAEKVQQGNLQPDQIDEEMLNQHVCMHELAPVDLVIRTGGEHRISNFLLWQIAYAELYFTAVLWPDFDEQDFEGALNAFANRERRFGGTEPGDETA,val_MD_idx001227,epitestosterone +val_WT_idx007743,val,N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2,MIVSFMVAMDENRVIGKDNNLPWRLPSELQYVKKTTMGHPLIMGRKNYEAIGRPLPGRRNIIVTRNEGYHVEGCEVAHSVEEVFELCKNEEEIFIFGGAQIYDLFLPYVDKLYITKIHHAFEGDTFFPEMDMTNWKEVFVEKGLTDEKNPYTYYYHVYEKQQ,val_WT_idx007743,nitrocefin +val_WT_idx004808,val,CO,MKAAVVEQFKEPLKIKEVEKPTISYGEVLVRIKACGVCHTDLHAAHGDWPVKPKLPLIPGHEGVGIVEEVGPGVTHLKVGDRVGIPWLYSACGHCDYCLSGQETLCEHQKNAGYSVDGGYAEYCRAAADYVVKIPDNLSFEEAAPIFCAGVTTYKALKVTGAKPGEWVAIYGIGGLGHVAVQYAKAMGLNVVAVDIGDEKLELAKELGADLVVNPLKEDAAKFMKEKVGGVHAAVVTAVSKPAFQSAYNSIRRGGACVLVGLPPEEMPIPIFDTVLNGIKIIGSIVGTRKDLQEALQFAAEGKVKTIIEVQPLEKINEVFDRMLKGQINGRVVLTLEDK,val_WT_idx004808,s-adenosyl-l-methionine +val_MD_idx001807,val,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O,MKLSSACAIALLAAQAAGASIKHRINGFTLTEHSDPAKRELLQKYVTWDDKSLFINGERIMIFSGEFHPFRLPVKELQLDIFQKVKALGFNCVSFYVDWALVEGKPGEYRADGIFDLEPFFDAASEAGIYLLARPGPYINAESSGGGFPGWLQRVNGTLRSSDKAYLDATDNYVSHVAATIAKYQITNGGPIILYQPENEYTSGCCGVEFPDPVYMQYVEDQARNAGVVIPLINNDASASGNNAPGTGKGAVDIYGHDSYPLGFDCANPTVWPSGDLPTNFRTLHLEQSPTTPYAIVEFQGGSADPWGGPGFAACSELLNNEFERVFYKNDFSFQIAIMNLYMIFGGTNWGNLGYPNGYTSYDYGSAVTESRNITREKYSELKLLGNFAKVSPGYLTASPGNLTTSGYADTTDLTVTPLLGNSTGSFFVVRHSDYSSEESTSYKLRLPTSAGSVTIPQLGGTLTLNGRDSKIHVTDYNVSGTNIIYSTAEVFTWKKFADGKVLVLYGGAGEHHELAISTKSNVTVIEGSESGISSKQTSSSVVVGWDVSTTRRIIQVGDLKILLLDRNSAYNYWVPQLATDGTSPGFSTPEKVASSIIVKAGYLVRTAYLKGSGLYLTADFNATTSVEVIGVPSTAKNLFINGDKTSHTVDKNGIWSATVDYNAPDISLPSLKDLDWKYVDTLPEIQSSYDDSLWPAADLKQTKNTLRSLTTPTSLYSSDYGFHTGYLLYRGHFTATGNESTFAIDTQGGSAFGSSVWLNGTYLGSWTGLYANSDYNATYNLPQLQAGKTYVITVVIDNMGLEENWTVGEDLMKTPRGILNFLLAGRPSSAISWKLTGNLGGEDYEDKVRGPLNEGGLYAERQGFHQPEPPSQNWKSSSPLEGLSEAGIGFYSASFDLDLPKGWDVPLFLNIGNSTTPSPYRVQVYVNGYQYAKYISNIGPQTSFPVPEGILNYRGTNWLAVTLWALDSAGGKLESLELSYTTPVLTALGEVESVDQPKYKKRKGAY,val_MD_idx001807,l-malate +val_WT_idx007513,val,N[C@@H](CCC(=O)O)C(=O)O,MNALAATNRNFKLAARLLGLDSKLEKSLLIPFREIKVECTIPKDDGTLASFVGFRVQHDNARGPMKGGIRYHPEVDPDEVNALAQLMTWKTAVAKIPYGGAKGGIGCDPSKLSISELERLTRVFTQKIHDLIGIHTDVPAPDMGTGPQTMAWILDEYSKFHGYSPAVVTGKPIDLGGSLGRDAATGRGVMFGTEALLNEHGKTISGQRFVIQGFGNVGSWAAKLISEKGGKIVAVSDITGAIKNKDGIDIPALLKHTKEHRGVKGFDGADPIDPNSILVEDCDILVPAALGGVINRENANEIKAKFIIEAANHPTDPDADEILSKKGVVILPDIYANSGGVTVSYFEWVQNIQGFMWEEEKVNDELKTYMTRSFKDLKEMCKTHSCDLRMGAFTLGVNRVAQATILRGWGA,val_WT_idx007513,cephalothin +val_MD_idx001848,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O,MKIGIIGAMEEEVTLLRDKIENRQTISLGGCEIYTGQLNGTEVALLKSGIGKVAAALGATLLLEHCKPDVIINTGSAGGLAPTLKVGDIVVSDEARYHDADVTAFGYEYGQLPGCPAGFKADDKLIAAAEACIAELNLNAVRGLIVSGDAFINGSVGLAKIRHNFPQAIAVEMEATAIAHVCHNFNVPFVVVAAISDVADQQSHLSFDEFLAVAAKQSSLMVESLVQKLAHG,val_MD_idx001848,l-arabinose +val_MD_idx003682,val,CC(=O)Cc1ccccc1,MNGQHPRSVVTAPDATTGTTSYDVVVVGAGIAGLYAIHRFRSQGLTVRAFEAASGVGGVWYWNRYPGARCDVESIDYSYSFSPELEQEWNWSEKYATQPEILAYLEHVADRFDLRRDIRFDTRVTSAVLDEEGLRWTVRTDRGDEVSARFLVVAAGPLSNANTPAFDGLDRFTGDIVHTARWPHDGVDFTGKRVGVIGTGSSGIQSIPIIAEQAEQLFVFQRSANYSIPAGNVPLDDATRAEQKANYAERRRLSRESGGGSPHRPHPKSALEVSEEERRAVYEERWKLGGVLFSKAFPDQLTDPAANDTARAFWEEKIRAVVDDPAVAELLTPKDHAIGAKRIVTDSGYYETYNRDNVELVDLRSTPIVGMDETGIVTTGAHYDLDMIVLATGFDAMTGSLDKLEIVGRGGRTLKETWAAGPRTYLGLGIDGFPNFFNLTGPGSPSVLANMVLHSELHVDWVADAIAYLDARGAAGIEGTPEAVADWVEECRNRAEASLYNSANSWYLGANIPGRPRVFMPFLGGFGVYREIITEVAESGYKGFAILEG,val_MD_idx003682,nadph +val_MD_idx000339,val,O=C(O)C(=O)COP(=O)(O)O,MAKVSLEKDKIKFLLVEGVHQKALESLRAAGYTNIEFHKGALDDEQLKESIRDAHFIGLRSRTHLTEDVINAAEKLVAIGCFCIGTNQVDLDAAAKRGIPVFNAPFSNTRSVAELVIGELLLLLRGVPEANAKAHRGVWNKLAAGSFEARGKKLGIIGYGHIGTQLGILAESLGMYVYFYDIENKLPLGNATQVQHLSDLLNMSDVVSLHVPENPSTKNMMGAKEISLMKPGSLLINASAGTVVDIPALCDALASKHLAGAAIDVFPTEPATNSDPFTSPLCEFDNVLLTPHIGGSTQEAQENIGLEVAGKLIKYSDNGSTLSAVNFPEVSLPLHGGRRLMHIHENRPGVLTALNKIFAEQGVNIAAQYLQTSAQMGYVVIDIEADEDVAEKALQAMKAIPGTIRARLLY,val_MD_idx000339,nad+ +val_MD_idx003006,val,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MNPLEFHRDNFPGNGKIEVIPPVPVNRETLSLAYTPGVAEPSKAIANGADPDEYTVIPNTVAVVTDGSAILGLGDIGPVAGMPVMEGKAVLFKALAGVDAFPILINTKDVDEIVRTVELISPGFGGINLEDISAPRCFEIEERLRERLDIPVFHDDQHGTAVVTLAGLINALKLVGKKFSEIKVAISGAGAAGIAIAKILHSVGVKEIVTVDRKGIIHEGGEDLNPYKREVAEYNVHGIEGGLKEAMEGADVFIGVSAGGIVTPDMVRAMADDAIVFAMANPIPEIMPEEAKRAGARIVATGRSDFPNQVNNVLGFPGIFRGALDVKAEDITPSMKLAAAEAIASVVSDDELGEDYIIPSPLHPDVFPKEARAVAEVAMKEGVAGRKVSGEWVEEHTRRLREFYSAFIEPLNEKRKTFSGRGSSP,val_MD_idx003006,h2o2 +val_WT_idx006871,val,CC[C@H](C)[C@H](N)C(=O)O,MAMNVSTTIGLLNATSFASSSSINTVKILFVTLFISIVSTIVKLQKSAANKEGSKKLPLPPGPTPWPLIGNIPEMIRYRPTFRWIHQLMKDMNTDICLIRFGRTNFVPISCPVLAREILKKNDAIFSNRPKTLSAKSMSGGYLTTIVVPYNDQWKKMRKILTSEIISPARHKWLHDKRAEEADNLVFYIHNQFKANKNVNLRTATRHYGGNVIRKMVFSKRYFGKGMPDGGPGPEEIEHIDAVFTALKYLYGFCISDFLPFLLGLDLDGQEKFVLDANKTIRDYQNPLIDERIQQWKSGERKEMEDLLDVFITLKDSDGNPLLTPDEIKNQIAEIMIATVDNPSNAIEWAMGEMLNQPEILKKATEELDRVVGKDRLVQESDIPNLDYVKACAREAFRLHPVAHFNVPHVAMEDTVIGDYFIPKGSWAVLSRYGLGRNPKTWSDPLKYDPERHMNEGEVVLTEHELRFVTFSTGRRGCVASLLGSCMTTMLLARMLQCFTWTPPANVSKIDLAETLDELTPATPISAFAKPRLAPHLYPTSP,val_WT_idx006871,2'-(4-methylumbelliferyl)-alpha-d-n-acetylneuraminic acid +val_WT_idx001433,val,NC1(C(=O)O)CC1,MDSFPVINMEKLEGQERAATMKLINDACENWGFFELVNHSIPVELMDEVERLTKEHYKKCMEQRFKELMASKVEGAVVDANDMDWESTFFIRHLPVSNLSEIPDLTDEHRKVMKEFAEKLEKLAEQVLDLLCENLGLEKGYLKMAFAGTTTGLPTFGTKVSNYPPCPRPELFKGLRAHTDAGGLILLFQDDRVAGLQLLKDGEWVDVPPMNHSIVINLGDQVEVITNGKYKSVMHRVVAQTDGNRMSLASFYNPGSDAVIFPAPALVEKEAEEKKEVYPKFVFEDYMNLYAGLKFQAKEPRFEVMKMKAVETANLSPITT,val_WT_idx001433,glyceraldehyde +val_MD_idx002476,val,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MTTNYIFVTGGVVSSLGKGIAAASLAAILEARGLNVTIMKLDPYINVDPGTMSPIQHGEVFVTEDGAETDLDLGHYERFIRTKMSRRNNFTTGRIYSDVLRKERRGDYLGATVQVIPHITNAIKERVLEGGEGHDVVLVEIGGTVGDIESLPFLEAIRQMAVEIGREHTLFMHLTLVPYMAASGEVKTKPTQHSVKELLSIGIQPDILICRSDRAVPANERAKIALFCNVPEKAVISLKDVDSIYKIPGLLKSQGLDDYICKRFSLNCPEANLSEWEQVIFEEANPVSEVTIGMVGAYIELPDAYKSVIEALKHGGLKNRVSVNIKLIDSQDVETRGVEILKGLDAILVPGGFGYRGVEGMITTARFARENNIPYLGICLGMQVALIDYARHVANMENANSTEFVPDCKYPVVALITEWRDENGNVEVRSEKSDLGGTMRLGAQQCQLVDDSLVRQLYNAPTIVERHRHRYEVNNMLLKQIEDAGLRVAGRSGDDQLVEIIEVPNHPWFVACQFHPEFTSTPRDGHPLFAGFVKAASEFQKRQAK,val_MD_idx002476,ammonium sulfate +val_WT_idx008382,val,Nc1ccccc1O,MTLDLDAYFARIGWTGNPRPTLEVLRSLHRAHLIGIPFENLEPVLGSAPSLALDDLEAKLVHGGRGGYCYEHNTLFSAVLRQIGFSVTPLTARVVLGAAPGDIRPRTHMLMRVDVAGEPHPYLADVGFGAVGALLEPIELVEDAELSDAPRRHRLVHAPHHGPLPLWELQAGQGGSWEPQYDFTLDPYEKPDYEVINWFIATHPRSPFRQAVYAQRTRIGSHLALSGLDLVETADDGTIRERRLEDGDEALRVLTDDFGIRLPEGVRLPE,val_WT_idx008382,2-phospho-d-glycerate +val_MD_idx003191,val,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MKVAVLPGDGIGPEVTEAALKVLRALDEAEGLGLAYEVFPFGGAAIDAFGEPFPEPTRKGVEEAEAVLLGSVGGPKWDGLPRKIRPETGLLSLRKSQDLFANLRPAKVFPGLERLSPLKEEIARGVDVLIVRENTGGIYFGEPRGMSEAEAWNTERYSKPEVERVARVAFEAARKRRKHVTSVDKANVLEVGEFWRKTVEEVGRGYPDVALEHQYVDAMAMHLVRSPARFDVVVTGNIFGDILSDLASVLPGSLGLLPSASLGRGTPVFEPVHGSAPDIAGKGIANPTAAILSAAMMLEHAFGLVELARKVEDAVAKALLETPTPDLGGSAGTEEFTATVLRHLA,val_MD_idx003191,nitrite +val_MD_idx001939,val,NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1N=CO,MAPGQLALFSVSDKTGLVEFARNLTALGLNLVASGGTAKALRDAGLAVRDVSELTGFPEMLGGRVKTLHPAVHAGILARNIPEDNADMARLDFNLIRVVACNLYPFVKTVASPGVTVEEAVEQIAIGGVTLLRAAAKNHARVTVVCEPEDYVVVSTEMQSSESKDTSLETRRQLALKAFTHTAQYDEAISDYFRKQYSKGVSQMPLRYGMNPHQTPAQLYTLQPKLPITVLNGAPGFINLCDALNAWQLVKELKEALGIPAAASFKHVSPAGAAVGIPLSEDEAKVCMVYDLYKTLTPISAAYARARGADRMSSFGDFVALSDVCDVPTAKIISREVSDGIIAPGYEEEALTILSKKKNGNYCVLQMDQSYKPDENEVRTLFGLHLSQKRNNGVVDKSLFSNVVTKNKDLPESALRDLIVATIAVKYTQSNSVCYAKNGQVIGIGAGQQSRIHCTRLAGDKANYWWLRHHPQVLSMKFKTGVKRAEISNAIDQYVTGTIGEDEDLIKWKALFEEVPELLTEAEKKEWVEKLTEVSISSDAFFPFRDNVDRAKRSGVAYIAAPSGSAADKVVIEACDELGIILAHTNLRLFHH,val_MD_idx001939,nadp+ +val_MD_idx005019,val,O=C(C=Cc1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,MTTTTTILETCHIPPPPAANDLSIPLSFFDIKWLHYHPVRRLLFAHHPSSKSQFLHTIVPHLKQSLSLALTHYLPVAGNLLYPSNTEKFPQLRYAAGDSVPVTIAESNSDFESLTGNHTRDADQFYDLLPPIPPIEEESDWKLINIFAVQITLFPGEGICIGFSNHHCLGDARSIVGFISAWGEINGIGGYEGFLSNHSDSLSLPIFDRSFINDPNKIDAIFWKVLRNIPLKTASFPLPTNRVRSTFLLRRSDIEKLKTATKSPASSFVAAAAFVWSCMVKSGDKSDENAPELFIIPADARGRVDPPIPENYFGNCIVSSVAQVERGKLAAEDGFAVAAEAIGGEIEGKLKNRDEILRGAENWMSDIFKCFGMSVLGVSGSPKFDLLKADFGWGKARKLEVLSIDGENHSMSLCSSSDFNGGLEVGLSLPRERMAAFEEVFRASIMAASGPARRSPALVEPL,val_MD_idx005019,fumigaclavine b +val_WT_idx007362,val,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MGNQQVVSITGAGSGIGLELVRSFKLAGYCVSALVRNEEQEALLCNEFKDALEIVVGDVRDHATNEKLIKQTIDRFGHLDCFIANAGIWDYMLNIEEPWEKISSSFDEIFDINVKSYFSGISAALPELKKTNGSVVMTASVSSHAVGGGGSCYIASKHAVLGMVKALAYELAPEIRVNAVSPGGTVTSLCGPASAGFDKMHMKDMPGIDDMIKGLTPLGFAAKPEDVVAPYLLLASRKQGKFITGTVISIDGGMALGRK,val_WT_idx007362,cefamandole +val_MD_idx008632,val,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,MMISEIRQELTDHIIPFWNKLRDDENGGFYGYLSYGLGLDKKADKGVILHSRILWFYSNAYTTLGGDELLDNAKHAYEFIKNNCIDYEYGGVYWMMDFEGKPADTMKHTYNIAFAIYALSSYYRASGDKEALALAYRPFEDIEKNTLYEYGYREAFDRQWRLVDNEALSENGLKADKTMNAILHLIEAYTELYKADGNEKVADRLKFQLGQMRDIVYTPDTNALKVFFDTAFNLVGDIHSYGHDIEATWLMDRACDVLGDEDLKKQFAEMDLKISHNIQDIALEDGALNNERDKNEIDKTRVWWVQAEAVVGFINAYQHSGDEKFLESAKSVWENIKEYIIDKREGGEWYSEVTFDHTPHDYKETVGPWKCPYHNGRMCMEVITRGVDI,val_MD_idx008632,"2,3-diaminopropanoate" +val_WT_idx009567,val,O=P(O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](O)[C@@H](O)[C@H]1OP(=O)(O)O,MEMILEEKDASDWIYRGEGGANLVLAYAGSSPLFVGKVIRIQKARRNDKAIKNANGVVSVLTSDEQHLWRENNELISSPNKEVLEQRYVKNVIIPLLGPKHVDAGVRVSVSKEFLECVDKKVTKQRPLWRVNAANVDTSHDSALILNDHSLFSQGISSGGDCISVEIKPKCGFLPTSRFIGKENMLKTSVSRFKMHQLLKLEYNEISEESEYDPLDLFSGSKESVLEAIKALYSTPQNNFRVFLNGSLILGGSGESTGRTSPEIGYAFEDALKGFIQSEDGHRTECFLQLVSDAVYGSGVLDRLLEIQKLDKLDIEGAIHSYYDLINQPCPICKEGKPLEAELSLHALPLDESLKIVKEYLIAATAKDCSIMISFQSRNAWDSEPSGDYVSLKPTNQTFDYKVHFIDLSLKPLKRMESYYKLDKKIISFYNRKQKAENTAEQIGNSKPSHS,val_WT_idx009567,acetaldehyde +val_WT_idx008746,val,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,MKTQIINGVSLPNIPWQDKPADCKDVIWRYDANPIIPRDQLPTSNSIFNSAVVPYESEKGKFAGVFRVDDKCRNMELHAGFSKDGIHWDINPDRIVFEQAEKSTEEVNQWGYGYDPRVCFIEDRFWVTWCNAYGWKPTIGVAYTFDFKTFYQCENAFLPFNRNGVLFPRKINGKYVMFSRPSDSGHTPFGDMFISQSPDMKYWGEHRHVMGPLRAWESKKIGAGPIPIETSEGWLCFYHGVLESCNGFVYSFSACILDKDEPWKVKYRCAEYLLSPQKIYECVGDVQNVTFPCATLVDADTGRIAIYYGCADTCVSMAFTTVDDVVDYVKSHSSV,val_WT_idx008746,n(omega)-(l-arginino)succinate +val_MD_idx001701,val,CCCCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MLRSCAARLRTLGALCLPPVGRRLPGSEPRPELRSFSSEEVILKDCSVPNPSWNKDLRLLFDQFMKKCEDGSWKRLPSYKRTPTEWIQDFKTHFLDPKLMKEEQMSQAQLFTRSFDDGLGFEYVMFYNDIEKRMVCLFQGGPYLEGPPGFIHGGAIATMIEATVGMCAMMAGGIVMTANLNINYKRPIPLCSVVMINSQLDKVEGRKFFVSCNVQSVDEKTLYSEATSLFIKLNPAKSLT,val_MD_idx001701,nadh +val_WT_idx009555,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MASSSVPPATVSAATAGPGPGFGFASKTKKKHFVQQKVKVFRAADPLVGVFLWGVAHSINELSQVPPPVMLLPDDFKASSKIKVNNHLFHRENLPSHFKFKEYCPQVFRNLRDRFGIDDQDYLVSLTRNPPSESEGSDGRFLISYDRTLVIKEVSSEDIADMHSNLSNYHQYIVKCHGNTLLPQFLGMYRVSVDNEDSYMLVMRNMFSHRLPVHRKYDLKGSLVSREASDKEKVKELPTLKDMDFLNKNQKVYIGEEEKKIFLEKLKRDVEFLVQLKIMDYSLLLGIHDIIRGSEPEEEAPVREDESEVDGDCSLTGPPALVGSYGTSPEGIGGYIHSHRPLGPGEFESFIDVYAIRSAEGAPQKEVYFMGLIDILTQYDAKKKAAHAAKTVKHGAGAEISTVHPEQYAKRFLDFITNIFA,val_WT_idx009555,nadh +val_MD_idx001975,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)C=O)[C@@H](O)[C@H]1O,MGRVYYGGVERTYLYRGRILNLALEGRYEIVEHKPAVAVIALREGRMLFVRQMRPAVGLAPLEIPAGLIEPGEDPLEAARRELAEETGLSGDLTYLFSYFVSPGFTDQKTHVFLAENLKEVEAHPDEDEAIEVVWMRPEEALERHQRGEVEFSATGLVGVLYYHAFLRGR,val_MD_idx001975,l-malate +val_WT_idx011140,val,O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,MRFTLIEAVALTAVSLASADELAYSPPYYPSPWANGQGDWAQAYQRAVDIVSQMTLDEKVNLTTGTGWELELCVGQTGGVPRLGVPGMCLQDSPLGVRDSDYNSAFPAGMNVAATWDKNLAYLRGKAMGQEFSDKGADIQLGPAAGPLGRSPDGGRNWEGFSPDPALSGVLFAETIKGIQDAGVVATAKHYIAYEQEHFRQAPEAQGFGFNISESGSANLDDKTMHELYLWPFADAIRAGAGAVMCSYNQINNSYGCQNSYTLNKLLKAELGFQGFVMSDWAAHHAGVSGALAGLDMSMPGDVDYDSGTSYWGTNLTISVLNGTVPQWRVDDMAVRIMAAYYKVGRDRLWTPPNFSSWTRDEYGYKYYYVSEGPYEKVNQYVNVQRNHSELIRRIGADSTVLLKNDGALPLTGKERLVALIGEDAGSNPYGANGCSDRGCDNGTLAMGWGSGTANFPYLVTPEQAISNEVLKHKNGVFTATDNWAIDQIEALAKTASVSLVFVNADSGEGYINVDGNLGDRRNLTLWRNGDNVIKAAASNCNNTIVVIHSVGPVLVNEWYDNPNVTAILWGGLPGQESGNSLADVLYGRVNPGAKSPFTWGKTREAYQDYLVTEPNNGNGAPQEDFVEGVFIDYRGFDKRNETPIYEFGYGLSYTTFNYSNLEVQVLSAPAYEPASGETEAAPTFGEVGNASDYLYPSGLQRITKFIYPWLNGTDLEASSGDASYGQDSSDYLPEGATDGSAQPILPAGGGPGGNPRLYDELIRVSVTIKNTGKVAGDEVPQLYVSLGGPNEPKIVLRQFERITLQPSEETKWSTTLTRRDLANWNVEKQDWEITSYPKMVFVGSSSRKLPLRASLPTVH,val_WT_idx011140,cellotetraose +val_WT_idx009306,val,C[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(O)nc(=N)[nH]c43)[C@H](O)[C@@H]2O)[C@@H](O)CC1=O,MSDLPRISVAAPRLDGNERDYVLECMDTTWISSVGRFIVEFEKAFADYCGVKHAIACNNGTTALHLALVAMGIGPGDEVIVPSLTYIASANSVTYCGATPVLVDNDPRTFNLDAAKLEALITPRTKAIMPVHLYGQICDMDPILEVARRHNLLVIEDAAEAVGATYRGKKSGSLGDCATFSFFGNKIITTGEGGMITTNDDDLAAKMRLLRGQGMDPNRRYWFPIVGFNYRMTNIQAAIGLAQLERVDEHLAARERVVGWYEQKLARLGNRVTKPHVALTGRHVFWMYTVRLGEGLSTTRDQVIKDLDALGIESRPVFHPMHIMPPYAHLATDDLKIAEACGVDGLNLPTHAGLTEADIDRVIAALDQVLV,val_WT_idx009306,l-lysine +val_WT_idx005160,val,CCCCCCC=O,MATFVELSTKAKMPIVGLGTWKSPLGKVKEAVKVAIDAGYRHIDCAYVYQNEHEVGEAIQEKIQEKAVKREDLFIVSKLWPTFFERPLVRKAFEKTLKDLKLSYLDVYLIHWPQGFKSGDDLFPKDDKGNAIGGKATFLDAWEAMEELVDEGLVKALGVSNFSHFQIEKLLNKPGLKYKPVTNQVECHPYLTQEKLIQYCHSKGITVTAYSPLGSPDRPWAKPEDPSLLEDPKIKEIAAKHKKTAAQVLIRFHIQRNVIVIPKSVTPARIVENIQVFDFKLSDEEMATILSFNRNWRACNVLQSSHLEDYPFNAEY,val_WT_idx005160,beta-cyclodextrin +val_WT_idx001362,val,CCc1cccc2cc(C(O)CNC(C)(C)C)oc12,MELLNGTGLWSMAIFTVIFILLVDLMHRRHRWTSRYPPGPVPWPVLGNLLQVDLSNMPYSLYKLQHRYGDVFSLQKGWKPMVIVNRLKAVQEVLVTHGEDTADRPPVPIFKCLGVKPRSQGVILASYGPEWREQRRFSVSTLRTFGMGKKSLEEWVTKEAGHLCDAFTAQAGQSINPKAMLNKALCNVIASLIFARRFEYEDPYLIRMVKLVEESLTEVSGFIPEVLNTFPALLRIPGLADKVFQGQKTFMALLDNLLAENRTTWDPAQPPRNLTDAFLAEVEKAKGNPESSFNDENLRMVVVDLFTAGMVTTATTLTWALLLMILYPDVQRRVQQEIDEVIGQVRCPEMTDQAHMPYTNAVIHEVQRFGDIAPLNLPRFTSCDIEVQDFVIPKGTTLIINLSSVLKDETVWEKPHRFHPEHFLDAQGNFVKHEAFMPFSAGRRACLGEPLARMELFLFFTCLLQRFSFSVPVGQPRPSTHGFFAFPVAPLPYQLCAVVREQGL,val_WT_idx001362,p-nitrobenzaldehyde +val_WT_idx005163,val,CCCCCCCCCO,MATFVELSTKAKMPIVGLGTWKSPLGKVKEAVKVAIDAGYRHIDCAYVYQNEHEVGEAIQEKIQEKAVKREDLFIVSKLWPTFFERPLVRKAFEKTLKDLKLSYLDVYLIHWPQGFKSGDDLFPKDDKGNAIGGKATFLDAWEAMEELVDEGLVKALGVSNFSHFQIEKLLNKPGLKYKPVTNQVECHPYLTQEKLIQYCHSKGITVTAYSPLGSPDRPWAKPEDPSLLEDPKIKEIAAKHKKTAAQVLIRFHIQRNVIVIPKSVTPARIVENIQVFDFKLSDEEMATILSFNRNWRACNVLQSSHLEDYPFNAEY,val_WT_idx005163,dimboa +val_MD_idx001496,val,C[C@@H](O)[C@H](N)C(=O)O,MPMDFQPTSSHSNWVVQKFGGTSVGKFPVQIVDDIVKHYSKPDGPNNNVAVVCSARSSYTKAEGTTSRLLKCCDLASQESEFQDIIEVIRQDHIDNADRFILNPALQAKLVDDTNKELELVKKYLNASKVLGEVSSRTVDLVMSCGEKLSCLFMTALCNDRGCKAKYVDLSHIVPSDFSASALDNSFYTFLVQALKEKLAPFVSAKERIVPVFTGFFGLVPTGLLNGVGRGYTDLCAALIAVAVNADELQVWKEVDGIFTADPRKVPEARLLDSVTPEAASELTYYGSEVIHPFTMEQVIRAKIPIRIKNVQNPLGNGTIIYPDNVAKKGESTPPHPPENLSSSFYEKRKRGATAITTKNDIFVINIHSNKKTLSHGFLAQIFTILDKYKLVVDLISTSEVHVSMALPIPDADSLKSLRQAEEKLRILGSVDITKKLSIVSLVGKHMKQYIGIAGTMFTTLAEEGINIEMISQGANEINISCVINESDSIKALQCIHAKLLSERTNTSNQFEHAIDERLEQLKRLGI,val_MD_idx001496,nadp+ +val_MD_idx005009,val,C/C=C1/CN2[C@H]3C[C@@H]1C(C=O)[C@@H]2Cc1c3[nH]c2cc(OC)ccc12,MAPQMEKVSEELILPSSPTPQSLKCYKISHLDQLLLTCHIPFILFYPNPLDSNLDPAQTSQHLKQSLSKVLTHFYPLAGRINVNSSVDCNDSGVPFVEARVQAQLSQAIQNVVELEKLDQYLPSAAYPGGKIEVNEDVPLAVKISFFECGGTAIGVNLSHKIADVLSLATFLNAWTATCRGETEIVLPNFDLAARHFPPVDNTPSPELVPDENVVMKRFVFDKEKIGALRAQASSASEEKNFSRVQLVVAYIWKHVIDVTRAKYGAKNKFVVVQAVNLRSRMNPPLPHYAMGAIATLLFAAVDAEWDKDFPDLIGPLRTSLEKTEDDHNHELLKGMTCLYELEPQELLSFTSWCRLGFYDLDFGWGKPLSACTTTFPKRNAALLMDTRSGDGVEAWLPMAEDEMAMLPVELLSLVDSDFSK,val_MD_idx005009,atp +val_MD_idx005168,val,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MTTSESPDAYTESFGAHTIVKPAGPPRVGQPSWNPQRASSMPVNRYRPFAEEVEPIRLRNRTWPDRVIDRAPLWCAVDLRDGNQALIDPMSPARKRRMFDLLVRMGYKEIEVGFPSASQTDFDFVREIIEQGAIPDDVTIQVLTQCRPELIERTFQACSGAPRAIVHFYNSTSILQRRVVFRANRAEVQAIATDGARKCVEQAAKYPGTQWRFEYSPESYTGTELEYAKQVCDAVGEVIAPTPERPIIFNLPATVEMTTPNVYADSIEWMSRNLANRESVILSLHPHNDRGTAVAAAELGFAAGADRIEGCLFGNGERTGAVCLVTLGLNLFSRGVDPQIDFSNIDEIRRTVEYCNQLPVHERHPYGGDLVYTAFSGSHQDAINKGLDAMKLDADAADCDVDDMLWQVPYLPIDPRDVGRTYEAVIRVNSQSGKGGVAYIMKTDHGLSLPRRLQIEFSQVIQKIAEGTAGEGGEVSPKEMWDAFAEEYLAPVRPLERIRQHVDAADDDGGTTSITATVKINGVETEISGSGNGPLAAFVHALADVGFDVAVLDYYEHAMSAGDDAQAAAYVEASVTIASPAQPGEAGRHASDPVTIASPAQPGEAGRHASDPVTSKTVWGVGIAPSITTASLRAVVSAVNRAAR,val_MD_idx005168,diboa +val_WT_idx010901,val,N=c1nc(O)c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]5[C@@H](O)[C@H](n6cnc7c(O)nc(=N)[nH]c76)O[C@@H]5COP(=O)(O)O[C@H]4[C@H]3O)c2[nH]1,MLKRIPVTQLRLGMFVQSLCGSWLDHPFWKRGGFLLDSQADLQRLRESAVKEVWIDASKGLDLPEEAAVSAAAVLPVTMPAGPSPARVALEEEIRHAALLCSRAKAAVVSMFRDARMGQAIDTAHASDLVDEISASVLRHPNALLSLVRLKTSDEYTYMHSVAVCALMIALARQLELPDPLVREAGLAGLLHDIGKMAVPDPILNKPGKLTDPEFGLVRRHPQNGARMLLDCRQVSALVVDVCLHHHERIDGTGYPFGLAQEQISLLARMGAVCDVYDAITSDRPYKKGWNAAEAIRRMAEWNGHFDPQVFRAFVKAVGIYPVGALVRLESGRLGVVLEQHGRSLLTPRVKVFFSARSKVPIPQQVVDLGRAGQTDRIVGFEPAEAWNFRNLDEMWTGLAKSTGSYFDAGTGNP,val_WT_idx010901,nadp+ +val_WT_idx002708,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MNEVSVIKEGWLHKRGEYIKTWRPRYFLLKSDGSFIGYKERPEAPDQTLPPLNNFSVAECQLMKTERPRPNTFVIRCLQWTTVIERTFHVDSPDEREEWMRAIQMVANSLKQRAPGEDPMDYKCGSPSDSSTTEEMEVAVSKARAKVTMNDFDYLKLLGKGTFGKVILVREKATGRYYAMKILRKEVIIAKDEVAHTVTESRVLQNTRHPFLTALKYAFQTHDRLCFVMEYANGGELFFHLSRERVFTEERARFYGAEIVSALEYLHSRDVVYRDIKLENLMLDKDGHIKITDFGLCKEGISDGATMKTFCGTPEYLAPEVLEDNDYGRAVDWWGLGVVMYEMMCGRLPFYNQDHERLFELILMEEIRFPRTLSPEAKSLLAGLLKKDPKQRLGGGPSDAKEVMEHRFFLSINWQDVVQKKLLPPFKPQVTSEVDTRYFDDEFTAQSITITPPDRYDSLGLLELDQRTHFPQFSYSASIRE,val_WT_idx002708,syringaldazine +val_WT_idx011874,val,CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O,MKKRIQFFMVSMMLAPMFNAQVKDFVIEPPIKNNLHIYKTFGVFGGKEYSANSVYLVTKKGVVLFDVPWEKAQYQSLMDTIKKRHNLPVIAVFATHSHDDRAGDLSFFNNKGIKTYATSKTNEFLKKDGKATSTEIIKTGKPYRIGGEEFTVDFLGEGHTADNVVVWFPKYNVLDGGCLVKSNSATDLGYIKEANVEQWPITIDKLKAKYSKATLIIPGHDDWKGGGHVEHTLELLNKK,val_WT_idx011874,o2 +val_WT_idx008354,val,N[C@@H](CO)C(=O)O,MDLLVSKISKELYESYTNDIIAFHSSRDYPPKEVFFELQQLQKIFFPDFFMNHRHISQAHISLELTQFVDHILSSIAGYNDDVFAHQCVMKMLEKLPVVRETLKTDLIAAYAGDPAAPGLALIVRCYPGFQATIIYRVAHILYECGERWYCRELMESVHSYTAIDIHPGASIKGHFFIDHGVGVVIGETAIIGEWCRIYQSVTLGAMHFQEEGGILKRGTKRHPTVGDYVTIGTGAKLLGNIVVGSYVRIGANCWINTDVGDNQIVYISEHPTHVVKPCKSCCETKSDEQIIKMISPPPADSISPINSPLN,val_WT_idx008354,4-hydroxy-2-oxohexanoate +val_WT_idx006077,val,CCCCCCCO,MPTLRSALRNLPAALLALAAACEAQNVGKWGPMVKFPVVPVAVALVPETGNLLVWSSGWPNRWTTAGNGKTYTSLYNVNTGNISDAIVQNTQHDMFCPGTSLDADGRIIVTGGSSAAKTSVLDFKKGESSPWTPLSNMQISRGYQSSCTTSEGKIFVIGGSFSGAGTRNGEVYDPKANTWTKLAGCPVKPLVMQRGMFPDSHAWLWSWKNGSVLQAGPSKKMNWYDTKGTGSNTPAGLRGTDEDSMCGVSVMYDAVAGKIFTYGGGKGYTGYDSTSNAHILTLGEPGQAVQVQKLANGKYNRGFANAVVMPDGKIWVVGGMQKMWLFSDTTPQLTPELFDPATGSFTPTTPHTVPRNYHSTALLMADATIWSGGGGLCGANCKENHFDGQFWSPPYLFEADGVTPAKRPVIQSLSDTAVRAGAPITITMQDAGAYTFSMIRVSATTHTVNTDQRRIPLDGQDGGDGKSFTVNVPNDYGVAIPGYYMLFAMNEAGVPCVAQFFKVTL,val_WT_idx006077,atp +val_MD_idx002664,val,O=C(O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MKRLLVTGAAGQLGRVMRERLAPMAEILRLADLSPLDPAGPNEECVQCDLADANAVNAMVAGCDGIVHLGGISVEKPFEQILQGNIIGLYNLYEAARAHGQPRIVFASSNHTIGYYPQTERLGPDVPARPDGLYGVSKCFGENLARMYFDKFGQETALVRIGSCTPEPNNYRMLSTWFSHDDFVSLIEAVFRAPVLGCPVVWGASANDAGWWDNSHLGFLGWKPKDNAEAFRRKITETTPPPDPNDALVRFQGGTFVDNPIFKQS,val_MD_idx002664,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +val_WT_idx006257,val,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O,MFGRFLLALLPLVGSVLSQSGSSYTDPDNGFVFNGITDPVYGVTYGVVFPEPSSSGTYPDEFIGEIVAPLTAEWIGVSFGGAMLDCLLLVAWPNQNSIVASTRYATDYVQPTEYDGPVLTTLPSSYVNSTHWKYVYRCQNCTTWQGGGISLGGTGVLAWAYSNVGVDDPSDPESNFLEHTDFGFFGENFGQTENANYNNYVNGNPGTPTSTPPTTSPTGPTTTSPASPPTASATPYDYIIVGAGAGGIIAADRLSQNNKKVLLLERGGPSTGETGGTYVADWAEGTNLTKFDIPGLFESMFDDPDPWYWCSDVTFYAGCLLGGGTSVNGALYWYPTDTDFSTARGWPSSWSNHQAYTNAMTQRLPSTDHPSTDGERYLEQSAQVAMQLLNAQGYYQATINDSPDSKDHVYGYSAFDFINGKRGGVVATYLQTANQRSNFVYKDYTLVSSVVRNGSQILGVQTNNTAIGPNGFIPLNPNGRVILSAGSFGTPRILFQSGIGPTDMLQTVQQNAAVAANMPSESDWINLPVGMNVSDNPSINLVFTHPSIDAYDNWADVWTDPRPADAAQYLASQSGVFAGASPKLNFWRDYEGSDGIQRSAQGTVRPGAASVNTTLPYNASQIFTITVYLSSGITSRGRIGVTAGLNAVALENPWLTDPVDKVVLIQALEDVISTLPSVPDLTMITPDSGMTLEEYVDLYDPSTMCSNHWVGSAKMGTSSDTAVVDENAKVFNTDNLFVIDASIVPSLPVGNPHGTVMSAAEQAVANILALSGGP,val_WT_idx006257,atp +val_MD_idx008271,val,O=C([O-])[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,MEQTWRWYGPNDPVSLADVRQAGATGVVTALHHIPNGEVWSVEEILKRKAIIEDAGLVWSVVESVPIHEDIKTHTGNYEQWIANYQQTLRNLAQCGIRTVCYNFMPVLDWTRTDLEYVLPDGSKALRFDQIEFAAFEMHILKRPGAEADYTEEEIAQAAERFATMSDEDKARLTRNIIAGLPGAEGGYTLDQFRKHLELYKDIDKAKLRENFAVFLKAIIPVAEEVGVRMAVHPDDPPRPILGLPRIVSTIEDMQWMVDTVNSMANGFTMCTGSYGVRADNDLVDMIKQFGPRIYFTHLRSTMREDNPKTFHEAAHLNGDVDMYEVVKAIVEEEHRRKAEGKEDLIPMRPDHGHQMLDDLKKKTNPGYSAIGRLKGLAEVRGVELAIQRAFFSR,val_MD_idx008271,"d-tagatose 1,6-bisphosphate" +val_WT_idx004862,val,OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO,MTPNPSLVLNKVNDITFETLEAPTLLEPNEVMVEVKKTGICGSDIHYYSHGKIGDFVLTQPMVLGHESAGVVTAVGPKVTSLKVGDRVAIEPGVPSRFSDEYKSGHYQLCPHIVFAATPDPKHGSPSPPGTLCKYYKSPEDFLVKLPDCVSLELGAMVEPLSVGVHGCRQAKVTFGDVVVVFGGGPVGLLAAAAATKFGAAKVMVVDVIDDKLKMALEVGVATHTFNSKSGGADDLVKELGERPDVVIECTGAEVCINLGIESLKMGGRFSQVGNATRPVSFPIVAFSSRELTLYGSFRYGYNDYKTSVAILEHNYRNGRENAAIDFEKLITHRFKFEDAKKAYDYIRDGNVAVKVIIDGPE,val_WT_idx004862,dump +val_WT_idx008502,val,CCCCCCCCO,MSYKNNHSILSKPNDPVEVIRDALSKALQFYYPLAGRLREGPNKKLMVDCTGEGILFVEANAEVTLDELGDAILPPCPFLDGFLFNVPGSDGILGSPLCLIQVTRLSCGGFIFALRLNHTICDALGLVQFLNAVGEIAQGKYAPSITPVWERELLSARDPPRISCTHEEFDDSIDHSYPNYGATVQQCYCFGPKEIKSLREHLPPHLSTCSSTFELITACVWKCRTISLDMDPEQIVRLSCVVTALGKHNNVCLPLGYYGNTFTYPAVVSTAERLCNSPLGYAVELVKKSKAKMSEEYLRSAIDFVEVRGRPPFALEGMSDFLVSDNTRTGLGEIDFGFGKPVYAGVAKSTDLISFYVRSTNKEEREILVPVCLPILSMEIFQQELKKMIG,val_WT_idx008502,l-malate +val_WT_idx004642,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MVGTCPECGAELRLENPELGELVVCEDCGAELEVVGLDPLRLEPAPEEAEDWGE,val_WT_idx004642,nitrite +val_MD_idx004317,val,C[C@H](N)C(=O)O,MIIGIPKEIKNNENRVAITPAGVVALTKAGHQILIEQGAGIGSGFEDVDYTAAGATIIPEAKDVWAKAEMVMQVKEPLSSEYGYFRKGLILFTYLHLAAEPELAKALVDSGVIAIAYETVEVNRTLPLLTPMSEVAGRMASQIGAQFLEKSKGGKGILLSGVPGVKRGKVTIIGGGVVGTNAAKIAVGLGADVTLIDLSADRLRQLDDQFGNDIQTLMSNPLNIAEAVKESDLVIGAVLIPGAKAPKLVTEEMIKSMTPGSVVVDVAIDQGGIIETVDQITTHDNPTYTKHGVVHYAVANMPGAVPRTSTIGLTNVTIPYAMQIANKGVEKAVAENPALALGVNVANGDVTYNAVARDLGYELVSVEDALKKTPVQA,val_MD_idx004317,nh3 +val_WT_idx008641,val,OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,MATDRLTRVHSLRERLDETLTANRNEILALLSRIEAKGKGILQHHQVIAEFEEIPEENRQKLTDGAFGEVLRSTQEAIVLPPWVALAVRPRPGVWEYLRVNVHALVVEELQPAEYLHFKEELVDGSSNGNFVLELDFEPFNAAFPRPTLNKSIGNGVQFLNRHLSAKLFHDKESLHPLLEFLRLHSVKGKTLMLNDRIQNPDALQHVLRKAEEYLGTVPPETPYSEFEHKFQEIGLERGWGDNAERVLESIQLLLDLLEAPDPCTLETFLGRIPMVFNVVILSPHGYFAQDNVLGYPDTGGQVVYILDQVRALENEMLHRIKQQGLDIVPRILIITRLLPDAVGTTCGQRLEKVFGTEHSHILRVPFRTEKGIVRKWISRFEVWPYLETYTEDVAHELAKELQGKPDLIVGNYSDGNIVASLLAHKLGVTQCTIAHALEKTKYPESDIYWKKLEERYHFSCQFTADLFAMNHTDFIITSTFQEIAGSKDTVGQYESHTAFTLPGLYRVVHGIDVFDPKFNIVSPGADQTIYFPHTETSRRLTSFHPEIEELLYSSVENEEHICVLKDRSKPIIFTMARLDRVKNITGLVEWYGKNAKLRELVNLVVVAGDRRKESKDLEEKAEMKKMYGLIETYKLNGQFRWISSQMNRVRNGELYRVICDTRGAFVQPAVYEAFGLTVVEAMTCGLPTFATCNGGPAEIIVHGKSGFHIDPYHGDRAADLLVDFFEKCKLDPTHWDKISKAGLQRIEEKYTWQIYSQRLLTLTGVYGFWKHVSNLDRRESRRYLEMFYALKYRKLAESVPLAAE,val_WT_idx008641,3-chloro-d-alanine +val_MD_idx006050,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MDIWYGTAAVPKDLDNSAVTIGVFDGVHRGHQKLINATVEKAREVGAKAIMVTFDPHPVSVFLPRRAPLGITTLAERFALAESFGIDGVLVIDFTRELSGTSPEKYVEFLLEDTLHASHVVVGANFTFGENAAGTADSLRQICQSRLTVDVIDLLDDEGVRISSTTVREFLSEGDVARANWALGRHFYVTGPVVRGAGRGGKELGFPTANQYFHDTVALPADGVYAGWLTILPTEAPVSGNMEPEVAYAAAISVGTNPTFGDEQRSVDSFVLDRDADLYGHDVKVEFVDHVRAMEKFDSVEQLLEVMAKDVQKTRTLLAQDVQAHKMAPETYFLQAES,val_MD_idx006050,atp +val_MD_idx001278,val,CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O,MNLEKINELTAQDMAGVNAAILEQLNSDVQLINQLGYYIVSGGGKRIRPMIAVLAARAVGYEGNAHVTIAALIEFIHTATLLHDDVVDESDMRRGKATANAAFGNAASVLVGDFIYTRAFQMMTSLGSLKVLEVMSEAVNVIAEGEVLQLMNVNDPDITEENYMRVIYSKTARLFEAAAQCSGILAGCTPEEEKGLQDYGRYLGTAFQLIDDLLDYNADGEQLGLNVGDDLNEGKPTLPLLHAMHHGTPEQAQMIRTAIEQGNGRHLLEPVLEAMNACGSLEWTRQRAEEEADKAIAALQVLPDTPWREALIGLAHIAVQRDR,val_MD_idx001278,d-xylose +val_MD_idx000618,val,O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O,MEVERVQDISSSSLLTEAIPLEFIRSEKEQPAITTFRGPTPAIPVVDLSDPDEESVRRAVVKASEEWGLFQVVNHGIPTELIRRLQDVGRKFFELPSSEKESVAKPEDSKDIEGYGTKLQKDPEGKKAWVDHLFHRIWPPSCVNYRFWPKNPPEYREVNEEYAVHVKKLSETLLGILSDGLGLKRDALKEGLGGEMAEYMMKINYYPPCPRPDLALGVPAHTDLSGITLLVPNEVPGLQVFKDDHWFDAEYIPSAVIVHIGDQILRLSNGRYKNVLHRTTVDKEKTRMTWPVFLEPPREKIVGPLPELTGDDNPPKFKPFAFKDYSYRKLNKLPLD,val_MD_idx000618,nadh +val_WT_idx004257,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H](N)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O,MKQLSTKVTSNGHGQDSSYFLGWEEYEKNPYDEIKNPNGMIQMGLAENQLCFDLIESWLTKNPDAASLKRNGQSIFRELALFQDYHGMPEFKKAMAEFMEEIRGNRVTFDPKKIVLAAGSTSANETLMFCLAEPGDAFLLPTPYYPGFDRDLKWRTGAEIVPIHCSSSNGFQITESALQQAYQQAQKLDLKVKGVLVTNPSNPLGTALTRRELNLLVDFITSKNIHLISDEIYSGTMFGFEQFISVMDVLKDKKLEDTEVSKRVHVVYSLSKDLGLPGFRVGAIYSNDEMIVSAATKMSSFGLVSSQTQYLLSALLSDKKFTSQYLEENQKRLKSRQRRLVSGLESAGITCLRSNAGLFCWVDMRHLLDTNTFEAELDLWKKIVYNVKLNISPGSSCHCTEPGWFRVCFANMSEDTLDLALKRLKTFVESTDCGRMISRSSHERLKSLRKKTVSNWVFRVSWTDRVPDER,val_WT_idx004257,fad +val_WT_idx009560,val,OC1OC[C@@H](O)[C@@H](O)[C@H]1O,MMKGISSVSQSINYNPYIEFNRPQLQISTVNPNPAQSRFSRPRSLRVLSLSADPSANRNPKSAVDAHAPPLVVVGSANADIYVEIERLPKEGETISAKTGQTLAGGKGANQAACGAKLMYPTYFVGRLGEDAHGKLIAEALGDDGCGVHLDYVRSVNNEPTGHAVVMLQSDGQNSIIIVGGANMKAWPEIMSDDDLEIVRNAGIVLLQREIPDSINIQVAKAVKKAGVPVILDVGGMDTPIPNELLDSIDILSPNETELSRLTGMPTETFEQISQAVAKCHKLGVKQVLVKLGSKGSALFIQGEKPIQQSIIPAAQVVDTTGAGDTFTAAFAVAMVEGKSHEECLRFAAAAASLCVQVKGAIPSMPDRKSVLKLLKFSI,val_WT_idx009560,nadp+ +val_WT_idx013452,val,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,MMISEIRQELTDHIIPFWNKLRDDENGGFYGYLSYGLGLDKKADKGVILHSRILWFYSNAYMTLGGDELLDNAKHAYEFIKNNCIDYEYGGVYWMMDFEGKPADTMKHTYNIAFAIYALSSYYRASGDKEALALAYRPFEDIEKNTLYEYGYREAFDRQWRLVDNEALSENGLKADKTMNAILHLIEAYTELYKADGNEKVADRLKFQLGQMRDIVYTPDTNALKVFFDTAFNLVGDIHSYGHDIEATWLMDRACDVLGDEDLKKQFAEMDLKISHNIQDIALEDGALNNERDKNEIDKTRVWWVQAEAVVGFINAYQHSGDEKFLESAKSVWENIKEYIIDKREGGEWYSEVTFDHTPHDYKETVGPWKCPYHNGRMCMEVITRGVDI,val_WT_idx013452,hydralazine +val_WT_idx008847,val,CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12,MVSEITHKSYPLHFVLFPFMAQGHMIPMVDIARLLAQRGVKITIVTTPHNAARFENVLSRAIESGLPISIVQVKLPSQEAGLPEGNETFDSLVSMELLVPFFKAVNMLEEPVQKLFEEMSPQPSCIISDFCLPYTSKIAKKFNIPKILFHGMCCFCLLCMHVLRKNREILENLKSDKEHFVVPYFPDRVEFTRPQVPMATYVPGEWHEIKEDIVEADKTSYGVIVNTYQELEPAYANDYKEARSGKAWTIGPVSLCNKVGADKAERGNKADIDQDECLKWLDSKEEGSVLYVCLGSICSLPLSQLKELGLGLEESQRPFIWVVRGWEKNKELLEWFSESGFEERVKDRGLLIKGWSPQMLILAHHSVGGFLTHCGWNSTLEGITSGIPLLTWPLFGDQFCNQKLVVQVLKVGVSAGVEEVTNWGEEEKIGVLVDKEGVKKAVEELMGESDDAKERRKRVKELGQLAQKAVEEGGSSHSNITSLLEDIMQLAQSNN,val_WT_idx008847,decarboxycystine +val_WT_idx001445,val,N[C@@H](Cc1ccc(O)cc1)C(=O)O,MSLIATVGPTGGVKNRLNIVDFVKNEKFFTLYVRSLELLQAKEQHDYSSFFQLAGIHGLPFTEWAKERPSMNLYKAGYCTHGQVLFPTWHRTYLSVLEQILQGAAIEVAKKFTSNQTDWVQAAQDLRQPYWDWGFELMPPDEVIKNEEVNITNYDGKKISVKNPILRYHFHPIDPSFKPYGDFATWRTTVRNPDRNRREDIPGLIKKMRLEEGQIREKTYNMLKFNDAWERFSNHGISDDQHANSLESVHDDIHVMVGYGKIEGHMDHPFFAAFDPIFWLHHTNVDRLLSLWKAINPDVWVTSGRNRDGTMGIAPNAQINSETPLEPFYQSGDKVWTSASLADTARLGYSYPDFDKLVGGTKELIRDAIDDLIDERYGSKPSSGARNTAFDLLADFKGITKEHKEDLKMYDWTIHVAFKKFELKESFSLLFYFASDGGDYDQENCFVGSINAFRGTAPETCANCQDNENLIQEGFIHLNHYLARDLESFEPQDVHKFLKEKGLSYKLYSRGDKPLTSLSVKIEGRPLHLPPGEHRPKYDHTQARVVFDDVAVHVIN,val_WT_idx001445,dimethylglyoxal +val_MD_idx004576,val,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)CCC[C@@H](N)C(=O)O)[C@H]2SC1,MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSRAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL,val_MD_idx004576,"n,n-dimethylglycine" +val_WT_idx008216,val,CC(=O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MTFPGDTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILRTQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQQELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRVVAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVGPDTTLTDVAVGDGASVVRTHGSSSSIGDGAAVGPFTYLRPGTALGADGKLGAFVEVKNSTIGTGTKVPHLTYVGDADIGEYSNIGASSVFVNYDGTSKRRTTVGSHVRTGSDTMFVAPVTIGDGAYTGAGTVVREDVPPGALAVSAGPQRNIENWVQRKRPGSPAAQASKRASEMACQQPTQPPDADQTP,val_WT_idx008216,oxalyl-coa +val_WT_idx011784,val,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12,MKFKMKGLFCVILSSLAFSGCVYDSKLQRPVISERETEIPLLFDQAQTQAVFVTYDGIHLKSYGNDLSRAKTEYIPASTFKMLNALIGLQNAKATNTEVFHWNGEKRAFSAWEKDMTLAEAMQASAVPVYQELARRIGLELMREEVKRVGFGNAEIGQQVDNFWLVGPLKISPEQEVQFAYQLAMKQLPFDSNVQQQVKDMLYIERRGDSKLYAKSGWGMDVEPQVGWYTGWVEQPNGKVTAFALNMNMQAGDDPTERKQLTLSILDKLGLFFYLR,val_WT_idx011784,1alpha-hydroxyvitamin d3 +val_WT_idx005299,val,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSSRQPFVRLNDGHCIPALGFGTYKPIEVPKSKSLEAANLAIGVGYRHIDTAYAYQIEEEIGQAIQSNIKAGIVKREDMFITTKLWCTCFQPELVRPSLEKSLKKLQLEHVDLFIMHYPVPMKAGDNDFPLDEQGKLLLDTVDFCATWEALEKCKDAGLVKSIGVSNFNHRQLERILNKPGLKYKPVCNQVECHVYNNQSKLLDYCKSKDIVLVAFGALGTQRYKEWVDQDSPVLLNDPVLCGVAKKNKRSPALIALRYLVQRGVVPLAQSFYESEMKENLQVFEFQLSPEDMKILDGLNKNFRYLPAQFFADHPEYPFSEEY,val_WT_idx005299,"4-chloro-3,5-dinitrobenzoic acid" +val_WT_idx004723,val,CCC(C)O,MKAARLHEYNKPLRIEDVDYPRLEGRFDVIVRIAGAGVCHTDLHLVQGMWHELLQPKLPYTLGHENVGYIEEVAEGVEGLEKGDPVILHPAVTDGTCLACRAGEDMHCENLEFPGLNIDGGFAEFMRTSHRSVIKLPKDISREKLVEMAPLADAGITAYRAVKKAARTLYPGAYVAIVGVGGLGHIAVQLLKVMTPATVIALDVKEEKLKLAERLGADHVVDARRDPVKQVMELTRGRGVNVAMDFVGSQATVDYTPYLLGRMGRLIIVGYGGELRFPTIRVISSEVSFEGSLVGNYVELHELVTLALQGKVRVEVDIHKLDEINDVLERLEKGEVLGRAVLIP,val_WT_idx004723,dehydroascorbate +val_MD_idx002088,val,O=C([O-])[C@@H](O)C(=O)[C@H](O)[C@@H](O)COP(=O)([O-])[O-],MSLPMLQVALDNQTMDSAYETTRLIAEEVDIIEVGTILCVGEGVRAVRDLKALYPHKIVLADAAIADAGKILSRMCFEANADWVTVICCADINTAKGALDVAKEFNGDVQIQLTGYWTWEQAQQWRDAGIGQVVYARSRDAQAAGVAWGEADITAIKRLSDMGFKVTVTGGLALEDLPLFKGIPIHVFIAGRSIRDAASPVEAARQFKRSIAELWG,val_MD_idx002088,isocitrate +val_WT_idx010783,val,O=P(O)(O)OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,MERLTSPPRLMIVSDLDHTMVDHHDPENLSLLRFNSLWEHAYRHDSLLVFSTGRSPTLYKELRKEKPLLTPDITIMSVGTEITYGNSMVPDHGWVEALNNKWDLGIVKQEASNFPELKLQAETEQRPHKVSFYVEKSKAQEVTKELSQRFLKRGLDVKIIYSGGMDLDILPQGAGKGQALAYLLKKLKTEGKLPVNTLACGDSGNDAELFSIPDVYGVMVSNAQEELLKWHAENAKDNPKVIHAKERCAGGIIQAIGHFKLGPNLSPRDVSDFLEIKVENVNPGHEVVKFFLFYERWRRGEVENSEAYTASLKASVHPGGVFVHPSGTEKSLRDTIDELRKYHGDKQGKKFRVWADQVLATDTTPGTWIVKLDKWEQDGDERRCCTTTVKFTSKEGEGLVWEHVQQTWSKETMVKDDSSWII,val_WT_idx010783,butanal +val_WT_idx009601,val,C[C@@](O)(CCO)CC(=O)[O-],MENYNVKTRAFPTIGIILLGGISDKKNRIPLHTTAGIAYTGINNDVYTETKLYVSKDEKCYIDGKEIDLNSDRSPSKVIDKFKHEILMRVNLDDENNLSIDSRNFNILSGSSDSGAAALGECIESIFEYNINIFTFENDLQRISESVGRSLYGGLTVNYANGRESLTEPLLEPEAFNNFTIIGAHFNIDRKPSNEIHENIIKHENYRERIKSAERKAKKLEELSRNANIKGIFELAESDTVEYHKMLHDVGVDIINDRMENLIERVKEMKNNFWNSYIVTGGPNVFVITEKKDVDKAMEGLNDLCDDIRLLKVAGKPQVISKNF,val_WT_idx009601,glycolaldehyde +val_MD_idx007100,val,N=c1nc(O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1,MAKNVVLDHDGNLDDFVAMVLLASNTEKVRLIGALCTDADCFVENGFNVTGKIMCLMHNNMNLPLFPIGKSAATAVNPFPKEWRCLAKNMDDMPILNIPENVELWDKIKAENEKYEGQQLLADLVMNSEEKVTICVTGPLSNVAWCIDKYGEKFTSKVEECVIMGGAVDVRGNVFLPSTDGTAEWNIYWDPASAKTVFGCPGLRRIMFSLDSTNTVPVRSPYVQRFGEQTNFLLSILVGTMWAMCTHPELLRDGDGYYAWDALTAAYVVDQKVANVDPVPIDVVVDKQPNEGATVRTDAEKYPLTFVARNPEAEFFLDMLLRSARAC,val_MD_idx007100,mn2+ +val_MD_idx005431,val,OC[C@@H]1CC[C@H](n2cnc3c(O)ncnc32)O1,MENGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYGEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMTEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGMSTVPEVIVARHCGLRVFGFSLITNKVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLPDKAS,val_MD_idx005431,d-arabinose 5-phosphate +val_MD_idx003724,val,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,MLLLGLLLLLPLLAGARLLWNWWKLRSLHLPPLAPGFLHLLQPDLPIYLLGLTQKFGPIYRLHLGLQDVVVLNSKRTIEEAMVKKWADFAGRPEPLTYKLVSRNYPDLSLGDYSLLWKAHKKLTRSALLLGIRDSMEPVVEQLTQEFCERMRAQPGTPVAIEEEFSLLTCSIICYLTFGDKIKDDNLMPAYYKCIQEVLKTWSHWSIQIVDVIPFLRFFPNPGLRRLKQAIEKRDHIVEMQLRQHKESLVAGQWRDMMDYMLQGVAQPSMEEGSGQLLEGHLHMAAVDLLIGGTETTANTLSWAVVFLLHHPEIQQRLQEELDHELGPGASSSRVPYKDRARLPLLNATIAEVLRLRPVVPLALPHRTTRPSSISGYDIPEGTVIIPNLQGAHLDETVWERPHEFWPDRFLEPGKNSRALAFGCGARVCLGEPLARLELFVVLTRLLQAFTLLPSGDALPSLQPLPHCSVILKMQPFQVRLQPRGMGAHSPGQSQ,val_MD_idx003724,l-phenylalanine +val_WT_idx001464,val,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MKKYVCVVCGYIYDPAEGDPDNGVNPGTSFEDIPDDWVCPLCGVGKDQFEPSEE,val_WT_idx001464,nad+ +val_MD_idx006919,val,O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,MKLLVVLSLVAVACNASIVRQQRRFPDDFLFGTATASYQIEGAWDEDGKGENIWDYMVHNTPEVIRDLSNGDIAADSYHNYKRDVEMMRELGLDAYRFSLSWARILPTGMANEVNPAGIAFYNNYIDEMLKYNITPLITLYHWDLPQKLQELGGFANPLISDWFEDYARVVFENFGDRVKMFITFNEPRAICFEGYGSATKAPILNATAMGAYLCAKNLVTAHAKAYYLYDREFRPVQGGQCGITISVNWFGPATPTPEDEMAAELRRQGEWGIYAHPIFSAEGGFPKELSDKIAEKSAQQGYPWSRLPEFTEEEKAFVRGTSDLIGVNHYTAFLVSATERKGPYPVPSLLDDVDTGSWADDSWLKSASAWLTLAPNSIHTALTHLNNLYNKPVFYITENGWSTDESRENSLIDDDRIQYYRASMESLLNCLDDGINLKGYMAWSLMDNFEWMEGYIERFGLYEVDFSDPARTRTPRKAAFVYKHIIKHRVVDYEYEPETMVMTIDEGH,val_MD_idx006919,p-nitrophenyl-beta-d-galactoside +val_WT_idx005616,val,C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C=CC[C@@H]12,MSIIVISGCATGIGAATRKVLEAAGHQIVGIDIRDAEVIADLSTAEGRKQAIADVLAKCSKGMDGLVLCAGLGPQTKVLGNVVSVNYFGATELMDAFLPALKKGHQPAAVVISSVASAHLAFDKNPLALALEAGEEAKARAIVEHAGEQGGNLAYAGSKNALTVAVRKRAAAWGEAGVRLNTIAPGATETPLLQAGLQDPRYGESIAKFVPPMGRRAEPSEMASVIAFLMSPAASYVHGAQIVIDGGIDAVMRPTQF,val_WT_idx005616,atp +val_MD_idx007939,val,O=C(O)CC(=O)C(=O)O,MSPSKMNATVGSTSEVEQKIRQELALSDEVTTIRRNAPAAVLYEDGLKENKTVISSSGALIAYSGVKTGRSPKDKRIVEEPTSKDEIWWGPVNKPCSERTWSINRERAADYLRTRDHIYIVDAFAGWDPKYRIKVRVVCARAYHALFMTNMLIRPTEEELAHFGEPDFTVWNAGQFPANLHTQDMSSKSTIEINFKAMEMIILGTEYAGEMKQGIFTVMFYLMPVHHNVLTLHSSANQGIQNGDVTLFFGLSGTGKTTLSADPHRLLIGDDEHCWSDHGVFNIEGGCYAKCINLSAEKEPEIFDAIKFGSVLENVIYDEKSHVVDYDDSSITENTRCAYPIDYIPSAKIPCLADSHPKNIILLTCDASGVLPPVSKLTPEQVMYHFISGYTSKMAGTEQGVTEPEPTFSSCFGQPFLALHPIRYATMLATKMSQHKANAYLINTGWTGSSYVSGGKRCPLKYTRAILDSIHDGSLANETYETLPIFNLQVPTKVNGVPAELLNPAKNWSQGESKYRGAVTNLANLFVQNFKIYQDRATPDVLAAGPQFE,val_MD_idx007939,mg2+ +val_WT_idx011513,val,CC(C)CC(N=C(O)CN=C(O)C(CC(C)C)N=C(O)C(Cc1cnc[nH]1)N=C(O)C(CO)N=C(O)C(C)N)C(O)=NC(C)C(O)=NC(CCCNC(=N)N)C(=O)O,MDFPCLWLGLLLPLVAALDFNYHRQEGMEAFLKTVAQNYSSVTHLHSIGKSVKGRNLWVLVVGRFPKEHRIGIPEFKYVANMHGDETVGRELLLHLIDYLVTSDGKDPEITNLINSTRIHIMPSMNPDGFEAVKKPDCYYSIGRENYNQYDLNRNFPDAFEYNNVSRQPETVAVMKWLKTETFVLSANLHGGALVASYPFDNGVQATGALYSRSLTPDDDVFQYLAHTYASRNPNMKKGDECKNKMNFPNGVTNGYSWYPLQGGMQDYNYIWAQCFEITLELSCCKYPREEKLPSFWNNNKASLIEYIKQVHLGVKGQVFDQNGNPLPNVIVEVQDRKHICPYRTNKYGEYYLLLLPGSYIINVTVPGHDPHITKVIIPEKSQNFSALKKDILLPFQGQLDSIPVSNPSCPMIPLYRNLPDHSAATKPSLFLFLVSLLHIFFK,val_WT_idx011513,beta-cryptoxanthin +val_WT_idx004769,val,CC=O,MAIPETQKGVIFYENGGELQYKDIPVPKPKPNELLINVKYSGVCHTDLHAWQGDWPLDTKLPLVGGHEGAGIVVAMGENVTGWEIGDYAGIKWLNGSCMSCEECELSNEPNCPKADLSGYTHDGSFQQYATADAVQAARIPKNVDLAEVAPILCAGVTVYKALKSAHIKAGDWVAISGACGGLGSLAIQYAKAMGYRVLGIDAGDEKAKLFKELGGEYFIDFTKTKDMVAEVIEATNGGAHAVINVSVSEAAISTSVLYTRSNGTVVLVGLPRDAQCKSDVFNQVVKSISIVGSYVGNRADTREALDFFSRGLVKAPIKILGLSELATVYDKMSKGQIIGRIVVDTSK,val_WT_idx004769,s-adenosyl-l-methionine +val_MD_idx003272,val,O=C(O)[C@H](O)COP(=O)(O)O,MAKVSLEKDKIKFLLVEGVHQKALESLRAAGYTNIEFHKGALDDEQLKESIRDAHFIGLRSRTHLTEDVINAAEKLVAIGCFCIGTNQVDLDAAAKRGIPVFNAPFSNTRSVAELVIGELLLLLRGVPEANAKAHRGVWNKLAAGSFEARGKKLGIIGYGHIGTQLGILAESLGMYVYFYDIENKLPLGNATQVQHLSDLLNMSDVVSLHVPENPSTKNMMGAKEISLMKPGSLLINASRGTVVDIPALCDALASKHLAGAAIDVFPTEPATNSDPFTSPLCEFDNVLLTPHIGGSTQEAQENIGLEVAGKLIKYSDNGSTLSAVNFPEVSLPLHGGRRLMHIHENRPGVLTALNKIFAAQGVNIAAQYLQTSAQMGYVVIDIEADEDVAEKALQAMKAIPGTIRARLLY,val_MD_idx003272,linoleate +val_WT_idx007991,val,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MVPLVAVVSGPRAQLFACLLRLGTQQVGPLQLHTGASHAARNHYEVLVLGGGSGGITMAARMKRKVGAENVAIVEPSERHFYQPIWTLVGAGAKQLSSSGRPTASVIPSGVEWIKARVTELNPDKNCIHTDDDEKISYRYLIIALGIQLDYEKIKGLPEGFAHPKIGSNYSVKTVEKTWKALQDFKEGNAIFTFPNTPVKCAGAPQKIMYLSEAYFRKTGKRSKANIIFNTSLGAIFGVKKYADALQEIIQERNLTVNYKKNLIEVRADKQEAVFENLDKPGETQVISYEMLHVTPPMSPPDVLKTSPVADAAGWVDVDKETLQHRRYPNVFGIGDCTNLPTSKTAAAVAAQSGILDRTISVIMKNQTPTKKYDGYTSCPLVTGYNRVILAEFDYKAEPLETFPFDQSKERLSMYLMKADLMPFLYWNMMLRGYWGGPAFLRKLFHLGMS,val_WT_idx007991,acetyl phosphate +val_WT_idx001066,val,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MAVAFVALVSLALALVRVEASIGPRGTLNIANKVIQPDGFYRSTVLAGGSYPGPLIKGKTGDRFQINVVNKLADTSMPVDTSIHWHGLFVKGHNWADGPAMVTQCPIVPGHSFLYDFEVPDQAGTFWYHSHLGTQYCDGLRGPLVVYSKNDPHKRLYDVDDESTVLTVGDWYHAPSLSLTGVPHPDSTLFNGLGRSLNGPASPLYVMNVVKGKRYRIRLINTSCDSNYQFSIDGHTFTVIEADGENTQPLQVDQVQIFAGQRYSLVLNANQAVGNYWIRANPNSGDPGFENQMNSAILRYKGARSIDPTTPEQNATNPLHEYNLRPLIKKPAPGKPFPGGADHNINLNFAFDPATALFTANNHTFVPPTVPVLLQILSGTRDAHDLAPAGSIYDIKLGDVVEITMPALVFAGPHPIHLHGHTFAVVRSAGSSTYNYENPVRRDVVSIGDDPTDNVTIRFVADNAGPWFLHCHIDWHLDLGFAVVFAEGVNQTAAANPVPEAWNNLCPIYNSSNPSKLLMGTNAIGRLPAPLKA,val_WT_idx001066,adriamycin +val_MD_idx000533,val,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFARTTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGPRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG,val_MD_idx000533,3-acetylpyridine-adenine dinucleotide +val_MD_idx003382,val,CCC(C)c1ccc(O)cc1,MSKTQEFRPLTLPPKLSLSDFNEFIQDIIRIVGSENVEVISSKDQIVDGSYMKPTHTHDPHHVMDQDYFLASAIVAPRNVADVQSIVGLANKFSFPLWPISIGRNSGYGGAAPRVSGSVVLDMGKNMNRVLEVNVEGAYCVVEPGVTYHDLHNYLEANNLRDKLWLDVPSLGGGSVLGNAVERGVGYTPYGDHWMMHSGMEVVLANGELLRTGMGALPDPKRPETMGLKPEDQPWSKIAHLFPYGFGPYIDGLFSQSNMGIVTKIGIWLMPNPRGYQSYLITLPKDGDLKQAVDIIRPLRLGMALQNVPTIRHILLDAAVLGDKRSYSSRTEPLSDEELDKIAKQLNLGRWNFYGALYGPEPIRRVLWETIKDAFSAIPGVKFYFPEDTPENSVLRVRDKTMQGIPTYDELKWIDWLPNGAHLFFSPIAKVSGEDAMMQYAVTKKRCQEAGLDFIGTFTVGMREMHHIVCIVFNKKDLIQKRKVQWLMRTLIDDCAANGWGEYRTHLAFMDQIMETYNWNNSSFLRFNEVLKNAVDPNGIIAPGKSGVWPSQYSHVTWKL,val_MD_idx003382,l-tryptophan +val_MD_idx004179,val,CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,MSWWWAGAIGAAKKRLEEDDAQPKHSSVALIVGVTGIIGNSLAEILPLADTPGGPWKVYGVARRTRPAWHEDNPINYVQCDISDPDDSQAKLSPLTDVTHVFYVTWANRSTEQENCEANSKMFRNVLDAVIPNCPNLKHISLQTGRKHYMGPFESVGKIESHDPPYTEDLPRLKYMNFYYDLEDIMLEEVEKKEGLTWSVHRPGNIFGFSPYSMMNLVGTLCVYAAICKHEGKVLRFTGCKAAWDGYSDCSDADLIAEHHIWAAVDPYAKNEAFNVSNGDVFKWKHFWKVLAEQFGVGCGEYEEGVDLKLQDLMKGKEPVWEEIVRENGLTPTKLKDVGIWWFGDVILGNECFLDSMNKSKEHGFLGFRNSKNAFISWIDKAKAYKIVP,val_MD_idx004179,propanoyl-coa +val_WT_idx004025,val,O=Cc1ccc2ccccc2c1,MEKSMVFHVLLVLQLCVHLQSEVQSLATPSEHDFSYSKSVVNATDLPQEEVYDYIVVGGGTAGCPLAATLSLNYSVLVLERGSFPTSYPNVLTQDGFIYNLQQEDDGETPVQRVMSEDGIPTVRGRILGGTSIINAGVYARASISFFSQSGVEWDMDLVNATYEWIEDTIVYKPNAFAWQTVTQQAFLEAGVLPDNGFSLDHVLGTRITGSTFDNNGTRHAADELLNKGDLDNLRVAVHANVEKILISSTFESNLSARGVIFKDSNGTSHRAYVRNQGEVILSAGTMGTPQLLLLSGVGPESYLSSLGIPVVIDHPYVGHFLYDNPRNFINILPPNPVEGSIVTALGIRNNFWQCSISGGPLTVPPYSFFPSQSYPLPNSTFVHIPNKVPGPLSHGFLTLNSSNDVTVGPNVIFNYYSNATDLAHCVSGMKQFGDLLRTDAFEPYKTQDLPGVEGFTFLGVPFPNNQTYDALETFCNDSLASYWHYHGGCIVGKVVDGGLRVRGIDALRVVDSSTFPVTPASHPTGFYLMLGRYMGLQILQERSPWAGISSA,val_WT_idx004025,1-octanal +val_WT_idx002192,val,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MSCEELEIVWNNIKAEARTLADCEPMLASFYHATLLKHENLGSALSYMLANKLSSPIMPAIAIREVVEEAYAADPEMIASAACDIQAVRTRDPAVDKYSTPLLYLKGFHALQAYRIGHWLWNQGRRALAIFLQNQVSVTFQVDIHPAAKIGRGIMLDHATGIVVGETAVIENDVSILQSVTLGGTGKSGGDRHPKIREGVMIGAGAKILGNIEVGRGAKIGAGSVVLQPVPPHTTAAGVPARIVGKPDSDKPSMDMDQHFNGINHTFEYGDGI,val_WT_idx002192,nadp+ +val_WT_idx013637,val,O=P(O)(O)OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O,MNAPAVAAETRHSSSTAPAAGTRVAVQPVILAGGSGTRLWPMSRERFPKQLIGLLGEHSLLQSTALRLDGLAADHPLNDDVLIVCGEDHRFTTAEQLRLTGKSASIMLEPIGRYTAPALTLAAFRLVAGGNDAVMTVMPADHAVADLPRFHAAVAAGVHCAMQGKIATMGIVPKHPETGFGYIRVGAPLGDAATGKLDVRRLDRFVEKPHLELAQQYVASGEYWWNSGIFIVRASVWLKAIRQLEPAIYAACEQAVAQGKADGDFFRIDREAFAASPSNSIDYAVMEPLASLPQLCESVVVPLDAGWSDVGSWDAIWQISPKDEAENVGRGHVLFEGAESTFAHSESRLVACVGTQNLVVVETPDAVLVADKSRVQDVKKIVGRIKAQRGTEATDHRKVHRPWGHYDSVDMGERFQVKRIVVKPGAQLSLQMHHHRAEHWIVVCGTARITRGDETFLLSENESTYIPLGVSHRLENPGKMPLELIEVQSGAYLGEDDIVRFDDTYGRQ,val_WT_idx013637,4-methylthio-2-oxobutyrate +val_MD_idx004088,val,N[C@@H](CCC=O)C(=O)O,MSRLLSRQHLAAVRRSAPFACVSRWLHTPSFATVSPQEVSGSSPAEVQNFVQGSWTASANWNWIVDPLNGDKFIKVAEVQGTEIKSFMESLSKCPKHGLHNPLKAPERYLMYGDISAKAAHMLGQPTVLDFFAKLIQRVSPKSYQQALAEVQVSQKFLENFCGDQVRFLARSFAVPGNHLGQRSNGYRWPYGPVAIITPFNFPLEIPLLQLMGALYMGNKPVLKVASKVSIVMEQMIRLLHDCGLPAEDMDFINSDGAVMNKLLLEANPKMTLFTGSSRVAEKLAADLKGRVKLEDAGFDWKILGPDVQEVDYVAWVCDQDAYACSGQKCSAQSVLFMHKNWSSSGLLEKMKKLSERRKLEDLTIGPVLTVTTEAMIEHMNNLLKIRGSKVLFGGEPLANHSIPKIYGAMKPTAVFVPLEEILKSGNFELVTKEIFGPFQVVTEYSEDQLELVLEACERMNAHLTAAIVSNDPLFLQDVLGRSVNGTTYAGIRARTTGAPQNHWFGPAGDPRGAGIGTPEAIKLVWSCHREIIYDVGPVPESWALPSAT,val_MD_idx004088,pyruvate +val_WT_idx009841,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MASTTTCTRFTDEYQLFEELGKGAFSVVRRCMKIPTGQEYAAKIINTKKLSARDHQKLEREARICRLLKHPNIVRLHDSISEEGFHYLVFDLVTGGELFEDIVAREYYSEADASHCIQQILESVNHCHLNGIVHRDLKPENLLLASKSKGAAVKLADFGLAIEVQGDQQAWFGFAGTPGYLSPEVLRKDPYGKPVDMWACGVILYILLVGYPPFWDEDQHRLYQQIKAGAYDFPSPEWDTVTPEAKDLINKMLTINPAKRITASEALKHPWICQRSTVASMMHRQETVDCLKKFNARRKLKGAILTTMLATRNFSAAKSLLKKPDGVKESTESSNTTIEDEDVKARKQEIIKVTEQLIEAINNGDFEAYTKICDPGLTAFEPEALGNLVEGMDFHRFYFENALSKSNKPIHTIILNPHVHLVGDDAACIAYIRLTQYMDGSGMPKTMQSEETRVWHRRDGKWQNVHFHRSGSPTVPIKPPCIPNGKENFSGGTSLWQNI,val_WT_idx009841,coniferyl aldehyde +val_WT_idx000647,val,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MDVTAKYELIGLMAYPIRHSLSPEMQNKALEKAGLPFTYMAFEVDNDSFPGAIEGLKALKMRGTGVSMPNKQLACEYVDELTPAAKLVGAINTIVNDDGYLRGYNTDGTGHIRAIKESGFDIKGKTMVLLGAGGASTAIGAQGAIEGLKEIKLFNRRDEFFDKALAFAQRVNENTDCVVTVTDLADQQAFAEALASADILTNGTKVGMKPLENESLVNDISLLHPGLLVTECVYNPHMTKLLQQAQQAGCKTIDGYGMLLWQGAEQFTLWTGKDFPLEYVKQVMGFGA,val_WT_idx000647,l-threose +val_MD_idx004122,val,[O-]P([O-])[O-],MLPKLVITHRVHDEILQLLAPHCELMTNQTDSTLTREEILRRCRDAQAMMAFMPDRVDADFLQACPELRVVGCALKGFNNFDVDACTARGVWLTFVPDLLTVPTAELAIGLAVGLGRHLRAADAFVRSGEFQGWQPQFYGTGLDNATVGILGMGAIGLAMADRLQGWGATLQYHEAKALDTQTEQRLGLRQVACSELFASSDFILLALPLNADTQHLVNAELLALVRPGALLVNPCRGSVVDEAAVLAALERGQLGGYAADVFEMEDWARADRPRLIDPALLAHPNTLFTPHIGSAVRAVRLEIERCAAQNIIQVLAGARPINAANRLPKAEPAAC,val_MD_idx004122,thymine +val_WT_idx006676,val,CC(C)C[C@H](N)C(=O)O,MKMSGFSIEEKVHEFESKGFLEISNEIFLQEEENHSLLTQAQLDYYNLEDDAYGECRARSYSRYIKYVDSPDYILDNSNDYFQSKEYNYDDGGKVRQFNSINDSFLCNPLIQNIVRFDTEFAFKTNIIDKSKDLIIGLHQVRYKATKERPSFSSPIWLHKDDEPVVFLHLMNLSNTAIGGDNLIANSPREINQFISLKEPLETLVFGQKVFHAVTPLGTECSTEAFRDILLVTFSYKETK,val_WT_idx006676,s-lactoylglutathione +val_WT_idx000470,val,CC(=O)c1ccc([N+](=O)[O-])cc1,MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY,val_WT_idx000470,ethanol +val_MD_idx007284,val,CSCC[C@H](N=C(C)O)C(=O)O,MTSKGPEEEHPSVTLFRQYLRIRTVQPKPDYGAAVAFFEETARQLGLGCQKVEVAPGYVVTVLTWPGTNPTLSSILLNSHTDVVPVFKEHWSHDPFEAFKDSEGYIYARGAQDMKCVSIQYLEAVRRLKVEGHRFPRTIHMTFVPDEEVGGHQGMELFVQRPEFHALRAGFALDEGIANPTDAFTVFYSERSPWWVRVTSTGRPGHASRFMEDTAAEKLHKVVNSILAFREKEWQRLQSNPHLKEGSVTSVNLTKLEGGVAYNVIPATMSASFDFRVAPDVDFKAFEEQLQSWCQAAGEGVTLEFAQKWMHPQVTPTDDSNPWWAAFSRVCKDMNLTLEPEIMPAATDNRYIRAVGVPALGFSPMNRTPVLIHDHDERLHEAVFLRGVDIYTRLLPALASVPALPSDS,val_MD_idx007284,n-carbamoyl-l-aspartate +val_MD_idx002670,val,O=C([O-])[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O,MLNRLLVTGAAGGVGSAIRPHLGTLAHEVRLSDIVDLGAAEAHEEIVACDLADARAVHDLVKDCDGIIHLGGVSVERPWNDILQANILGAYNLYEAARKHGVKRVVFASSNHVTGFYPRTTRIDTEVPRRPDSLYGLSKCFGEDLASLYYHKFDIETACVRIGSCFPKPKDVRMIATWLSVDDFMRLMKRAFVAPKLGCTVVYGASANTESWWDNDKSAFLGWVPQDSSEIWREEIEQQAGEIDPNDPAVIYQGGKFVAAGHPDDAE,val_MD_idx002670,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +val_MD_idx003188,val,CC(C)[C@H](C(=O)O)[C@@H](O)C(=O)O,MGSTVALIQGDGIGPEIVSKSKRILAKINELYSLPIEYIEVEAGDRALARYGEALPKDSLKIIDKADIILKGPVGESAADVVVKLRQIYDMYANIRPAKSIPGIDTKYGNVDILIVRENTEDLYKGFEHIVSDGVAVGMKIITRFASERIAKVGLNFALRRRKKVTCVHKANVMRITDGLFAEACRSVLKGKVEYSEMYVDAAAANLVRNPQMFDVIVTENVYGDILSDEASQIAGSLGIAPSANIGDKKALFEPVHGAAFDIAGKNIGNPTAFLLSVSMMYERMYELSNDDRYIKASRALENAIYLVYKERKALTPDVGGNATTDDLINEIYNKLG,val_MD_idx003188,nitrite +val_MD_idx005517,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,MSKVKVGIIGGTGFDDPNLFKKVGVRQVTTPFGKPSDTLVEGFVGDVACVVLPRHGKGHLIPPSEVNYRANVWALKDLGCTHILATTACGSLQEDLVPGDFVVLNQFMDKTWGRENTFYGSKPDSLKGVLHMPMAEPFCERTRQILIQAARNKSINVYDKKTMDKSACIHPCVHAEGSAVTINGPRFSTRCESFIHKAMGLDIVNMTLVPEVSLAREAGLSYASIAIVTDFDCWKSEEEHVCVDMVLEQFRKSVVHVREILLEAVALIGAEDWTKTIEANKALVMSSRQDLLHQGSNDK,val_MD_idx005517,s-adenosyl-l-methionine +val_WT_idx003394,val,CC(C)C[C@H](N=C(O)[C@H](Cc1cnc[nH]1)N=C(O)CN=C(O)c1ccccc1)C(=O)O,MRLFLLALLATLAVTQALVKEEIQAKEYLENLNKELAKRTNVETEAAWAYGSNITDENEKKKNEISAELAKFMKEVASDTTKFQWRSYQSEDLKRQFKALTKLGYAALPEDDYAELLDTLSAMESNFAKVKVCDYKDSTKCDLALDPEIEEVISKSRDHEELAYYWREFYDKAGTAVRSQFERYVELNTKAAKLNNFTSGAEAWLDEYEDDTFEQQLEDIFADIRPLYQQIHGYVRFRLRKHYGDAVVSETGPIPMHLLGNMWAQQWSEIADIVSPFPEKPLVDVSAEMEKQGYTPLKMFQMGDDFFTSMNLTKLPQDFWDKSIIEKPTDGRDLVCHASAWDFYLTDDVRIKQCTRVTQDQLFTVHHELGHIQYFLQYQHQPFVYRTGANPGFHEAVGDVLSLSVSTPKHLEKIGLLKDYVRDDEARINQLFLTALDKIVFLPFAFTMDKYRWSLFRGEVDKANWNCAFWKLRDEYSGIEPPVVRSEKDFDAPAKYHISADVEYLRYLVSFIIQFQFYKSACIKAGQYDPDNVELPLDNCDIYGSAAAGAAFHNMLSMGASKPWPDALEAFNGERIMSGKAIAEYFEPLRVWLEAENIKNNVHIGWTTSNKCVSS,val_WT_idx003394,d-tryptophan +val_WT_idx005751,val,OC[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO,MHAIQFVEKGRAVLAELPVADLPPGHALVRVKASGLCHTDIDVLHARYGDGAFPVIPGHEYAGEVAAVASDVTVFKAGDRVVVDPNLPCGTCASCRKGLTNLCSTLKAYGVSHNGGFAEFSVVRADHLHGIGSMPYHVAALAEPLACVVNGMQSAGIGESGVVPENALVFGAGPIGLLLALSLKSRGIATVTMADINESRLAFAQDLGLQTAVSGSEALSRQRKEFDFVADATGIAPVAEAMIPLVADGGTALFFGVCAPDARISVAPFEIFRRQLKLVGSHSLNRNIPQALAILETDGEVMARLVSHRLPLSEMLPFFTKKPSDPATMKVQFAAE,val_WT_idx005751,atp +val_WT_idx001087,val,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MNTDRRTLLKLTAGLLLSPLARGQASFPEPPVLKSREGLLEVRLKAAPTPVTVAGREARLWTYGGSFPGPTLRVRPGDTVRLELENLLPESTNLHWHGLPISPKVDDPFLEIPPRETWSYVFTVPQDLAGTFWYHPHLHGRVAPQLFAGLAGAIVVESPVDGIPELREAEEHLLVLKDLELASGRPAAHTPMDWINGKEGNLLLVNGASRPTLRASKATLRLRLLNASNARYYRLQLEGHPLYLIASDGGFLEEPYEVPELLLAPGERAEVLVRFQKEGAFRLLALPYDRGVHMMGGMEHMGHGGMAMGTSQRPQTLLTLVAPPRPKPLPLPKALAKLPALSPNQARVTRRITFTEDMMAGRFFINGKTFDHRRVDFRGRVGDLEVWELENQGDMDHPFHLHTHPFQVLSVNGKAFPYRALKDVVNLKAKEVVRLLVPLKDLPGKTVFHCHIVEHEDRGMMGVLEVG,val_WT_idx001087,caffeic aldehyde +val_WT_idx005874,val,C[C@@H](CO)C(=O)[O-],MLRTSIRAFSTQPRLSTNYGFIGLGLMGQHMARHVYNQLEPSDKLYVYDVDPKHTTQFLTEVTSQTPQNAPLLTPLNSLKDFTTEVDSQLDFIVTMVPEGKHVKSVVSELVGHYKSTGNYDPSIKTTFLDSSTIDIPTSRDVHQLVKSSIPEFDFIDTPVSGGVAGARKGTLSFMLSRETHDDIDPSLTALLSKMGINIFPCGATHGTGLAAKLANNYLLAITNIAAADSFQLAESFGLNLQNYAKLVAVSTGKSWASVDNCPIPGVYPDNNLPSDVNYEGGFITKLTRKDVVLATESAKFNNRFLMLGDIGRHWYDKACEREDIANRDLSVLFEWLGDLKQNEKGDVIDVKRK,val_WT_idx005874,kanamycin a +val_MD_idx004095,val,O[C@H]1[C@@H]2OC[C@H](O[C@H]1O)[C@H]2O,MKQYQMYVGGEWIDASNGQTEPVVSPINEEVLAYIQDADASDAERVLAVATTAQKEWAKQPARQRAEVLRKFAQLIRDNKQYLAELLVKEQGKLLKVALGEVEATSTFIEYACDWARQMDGDIVKSDNANEQIMIHKIPRGVVVAITAWNFPLALAGRKIGPALVAGNSIVVKPTAETPLATLELGYLAEQAGIPAGVLNIVTGGGRTLGNELVGHRMTNMVSMTGSTPAGQSIIRASANNMAHVQLELGGKAPFIVMEDADLEQAAAAALHSRFDNCGQVCTCNERMYVHGAVYDEFMRIFMGKVEAIKVGDPMDPASDMGPKVNANELAHMEELVAEAVDEGATVLFGGKKLEGPEFEKGFWFEPTVLTNVTQDMTIVHEESFGPILPVIKFDSFDEVIEYANDSDYGLAAMICTQNMHYINRLLTELESGEIYVNRGHGEQHQGFHNGYKLSGTGGEDGKYGFEQYLEKKTFYINYN,val_MD_idx004095,4-methyl-2-oxopentanoate +val_WT_idx002866,val,O=P(O)(O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O,MLKIKRVPTVVSNYQKDDGAEDPVGCGRNCLGACCLNGARLPLYACKNLVKSGEKLVISHEAIEPPVAFLESLVLGEWEDRFQRGLFRYDVTACETKVIPGKYGFVAQLNEGRHLKKRPTEFRVDKVLQSFDGSKFNFTKVGQEELLFQFEAGEDAQVQFFPCMPIDPENSPSVVAINVSPIEYGHVLLIPRVLDCLPQRIDHKSLLLAVHMAAEAANPYFRLGYNSLGAFATINHLHFQAYYLAMPFPLEKAPTKKITTTVSGVKISELLSYPVRSLLFEGGSSMQELSDTVSDCCVCLQNNNIPFNILISDCGRQIFLMPQCYAEKQALGEVSPEVLETQVNPAVWEISGHMVLKRKEDYEGASEDNAWRLLAEASLSEERFKEVTALAFEAIGCSNQEEDLEGTIVHQQNSSGNVNQKSNRTHGGPITNGTAAECLVLQ,val_WT_idx002866,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +val_WT_idx006017,val,OC[C@@H](O)C(O)[C@@H](O)CO,MTIDPTLDLNNLKEDNPSVVLEKIGEIRFEERPVPEIPEPNYVKIAITHTGLCGSDVHYYEHGSCGSFKVESPMVLGHESAGIIVQVGDSVTRLKPGDRVACEPGVPSRLSKEYKAGNYNLCPHMAFAATPPYDGTLCRYYVLPEDFVVKLPDHVSLEEGALVEPLSVGVHANRLIDVKFGDSMVVFGAGPVGLLAAGVAKAFGCDKVLIVDIVNEKLDFAVQHKLATHCFNSKGKTFEDLLACIKDIWDEDELPTCGIDATGNQYCINMCIRSLAKKGRFVQVGMGGDTLDKFPIAAVLEKELTVKGSFRYSVDDYKYSVQLLKDGKINVRPLITHRFKFEQAVEAYEFSKQGKSIKIMIEGPP,val_WT_idx006017,atp +val_WT_idx011462,val,CSCC[C@H](N)C(=O)Nc1ccc([N+](=O)[O-])cc1,MITLKSAREIEAMDKAGDFLASIHIGLRDLIKPGVDMWEVEEYVRRRCKEENFLPLQIGVDGAMMDYPYATCCSLNDEVAHAFPRHYILKDGDLLKVDMVLGGPIAKSDLNVSKLNFNNVEQMKKYTQSYSGGLADSCWAYAVGTPSEEVKNLMDITKEAMYKGIEQAVVGNRIGDIGAAIQEYAESRGYGVVRDLVGHGVGPTMHEEPMVPNYGIAGRGLRLREGMVLTIEPMINTGDWEIDTDMKTGWAHKTIDGGLSCQYEHQFVITKDGPVILTSQGEEGTY,val_WT_idx011462,4-methylcatechol +val_WT_idx003144,val,C[N+](C)(C)CCOP(=O)([O-])OC[C@H](O)CO,MAGKLGVLLLALVLSLAQPASARRKLLVFLLDGFRADYISDEALESLPGFKEIVSRGVKVDYLTPDFPTLSYPNYYSLMTGRHCEVHQMTGNYMWDPDTNKSFDLGINRDSRLPLWWNGSEPLWVTLTKAKRKVYMYYWPGCEVEILGVRPTYCLEYKSVPTDINFVNAVSGALDVFKSGQADLAAIYYERVDVEGHHYGPSSPQRKDAVKAVDTVMAYMTKWIQERDLQDDLNVIIFSDHGMTDISWTDKVIKLDNYINLRDLQQLKGRGPVVSLWPAPGKHSEIYNKVRRVEHMTVYAKEDIPSRFYYKKGKFVSPLTLVADEGWFITENRESLPFWMNSTVTRKPEGWQWGWHGYDNELRAMRGIFLAFGPDFKSDFRAAPIRVVDIYNLMCKVTGVTPLPNNGSWSRVMCMLKDPASSAPGAPPCACALVTVLLVLLAILA,val_WT_idx003144,h2o2 +val_WT_idx009356,val,Cc1ncc(CO)c(C=O)c1O,MMRYPEHADPVITLTAGPVNAYPEVLRGLGRTVLYDYDPAFQLLYEKVVDKAQKAMRLSNKPVILHGEPVLGLEAAAASLISPDDVVLNLASGVYGKGFGYWAKRYSPHLLEIEVPYNEAIDPQAVADMLKAHPEITVVSVCHHDTPSGTINPIDAIGALVSAHGAYLIVDAVSSFGGMKTHPEDCKADIYVTGPNKCLGAPPGLTMMGVSERAWAKMKANPLAPRASMLSIVDWENAWSRDKPFPFTPSVSEINGLDVALDLYLNEGPEAVWARHALTAKAMRAGVTAMGLSVWAASDSIASPTTTAVRTPDGVDEKALRQAARARYGVVFSSGRGETLGKLTRIGHMGPTAQPIYAIAALTALGGAMNAAGRKLAIGKGIEAALAVIDADA,val_WT_idx009356,phenylacetic acid +val_MD_idx008941,val,O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO,MIIGTYRLQLNKKFTFYDVIENLDYFKELGVSHLYLSPILKARPGSAHGYDVVDHSEINEELGGKEGYFTLVKEAKSRGLGIIQDIVPNHMAIHHTNWRLMDLLKNWKNSKYYNYFDHYDDNKIILPILEDELDTVIDKGLIKVQKDKIEYRGFILPINDEGVEFLKKINCFDNSCLKKEDIKKLLLMQYYRLTYWKKDYPNYRRFFAVNDLIAVRVELDEVFRESHEIIGKLLVDGLRIDHIDGLYNPKEYLDKLRQLVGNDKIIYVEKILSINEKLRDDWKVDGTTGYDFLNYVNMLLVDGSGEEELTKFYENFIGRKINIDELIIQSKKLVANQLFKGDIERLSKLLNVNYDYLVDFLACMKKYRTYLPYEDINGIRECDKEGKLKDEKGIMRLQQYMPAIYAKGYEDTTLFIYNRLISLNEVGSDLRRFSLSIDDFHNFNQSRVNTISMNTLSTHDTKFSEDVRARISVLSEIPKEWEERVIYWHDLLRPNIDKNDEYRFYQTLVGSYEGFDNKERIKNHMIKVIREAKVHTTWENPNIEYENKVLDFIDEAFENSNFRNDFESFEKKIVYFGYMKSLVATTLKFLSPGVPDIYQGTEVWRFLLTDPDNRMPVDFKKLRELLNNLTEKNLELSDPRVKMLYVKKLLQLRREYSLNDYKPLPFGFQRGKVTVLFSPIVTREVKEKISIRQKSVDWIRNEEISSGVYNLSELIGEHRVVILTEKVGELPI,val_MD_idx008941,udp-n-acetyl-d-glucosamine +val_WT_idx004598,val,O=C(O)Cc1ccccc1,MPVKTPSPGDLEPIEKASQDELRALQLERLKWSVRHAYENVPHYRKAFDAKGVHPDDLKSLADLAKFPFTAKGDLRDNYPFGMFAVPREKVARVHASSGTTGKPTVVGYTLKDIDTWATVVARSIRASGGRAGDMVHIAYGYGLFTGGLGAHYGAEKLGCTVVPMSGGQTEKQIQLIQDFKPDIIMVTPSYMLTVLDEMERMGIDPHQTSLKVGIFGAEPWTQAMRAAMEARAGIDAVDIYGLSEVMGPGVANECIEAKDGPVIWEDHFYPEIIDPHTGEVLPDGSEGELVFTTLTKEAMPVIRYRTRDLTRLLPPTARSMRRMAKITGRSDDMLIIRGVNLFPTQVEELICKNPKLAPQYLLEVDKDGHMDTLTVKVEINPEANVGRHPEQKEALAKELQHDIKTFIGVSAKVHVCEPFAIERVTIGKAKRVVDRRPKE,val_WT_idx004598,nadph +val_WT_idx010675,val,CC(C)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MSANFTDKNGRQSKGVLLLRTLAMPSDTNANGDIFGGWIMSQMDMGGAILAKEIAHGRVVTVAVESMNFIKPISVGDVVCCYGQCLKVGRSSIKIKVEVWVKKVASEPIGERYCVTDAVFTFVAVDNNGRSRTIPRENNQELEKALALISEQPL,val_WT_idx010675,4-chlorobenzil +val_WT_idx002370,val,O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1,MAEKPKLHYFNARGRMESTRWLLAAAGVEFEEKFIKSAEDLDKLRNDGYLMFQQVPMVEIDGMKLVQTRAILNYIASKYNLYGKDIKERALIDMYIEGIADLGEMILLLPVCPPEEKDAKLALIKEKIKNRYFPAFEKVLKSHGQDYLVGNKLSRADIHLVELLYYVEELDSSLISSFPLLKALKTRISNLPTVKKFLQPGSPRKPPMDEKSLEEARKIFRF,val_WT_idx002370,testosterone +val_WT_idx006095,val,CCC(O)C(=O)[O-],MNNNDIEYNAPSEIKYIDVVNTYDLEEEASKVVPHGGFNYIAGASGDEWTKRANDRAWKHKLLYPRLAQDVEAPDTSTEILGHKIKAPFIMAPIAAHGLAHTTKEAGTARAVSEFGTIMSISAYSGATFEEISEGLNGGPRWFQIYMAKDDQQNRDILDEAKSDGATAIILTADSTVSGNRDRDVKNKFVYPFGMPIVQRYLRGTAEGMSLNNIYGASKQKISPRDIEEIAGHSGLPVFVKGIQHPEDADMAIKRGASGIWVSNHGARQLYEAPGSFDTLPAIAERVNKRVPIVFDSGVRRGEHVAKALASGADVVALGRPVLFGLALGGWQGAYSVLDYFQKDLTRVMQLTGSQNVEDLKGLDLFDNPYGYEY,val_WT_idx006095,atp +val_MD_idx007346,val,NC(=O)c1ccc([N+](=O)[O-])cc1,MGIKLPTLEDLREISKQFNLDLEDEELKSFLQLLKLQLESCERLDSLPDYTPRVKYQRTLGRPPMKEENPYGALVWITSIKGKEEGKLKGKRICIKDNVMIAGIPMLNGSKMLEGFVPHMDATVVSRILDEAGEIVAKTTCEDLCFSGGSHTSYPWPVLNPRNPEYMAGGSSSGSAVAVASGYCDMAVGGDQGGSIRIPSSWVGIYGLKPTHGLVPYTGAFSIEPTLDHLGPMANTVKDVALLLEVIAGRDELDSRQPDSLPPPPVKPYSKLIDGDVKDMKVGIVKEGFNWSNSEKDVDELVLDSAKKLEDYGIKVEDTSIPLHRMGLDIWTPIAIEGATATMILGSGVGWGRKGLFETQIADFFGNSLKSRARDLPNTVKGVLMLGYLMIKMYNNRYYAKARNLSIVLKEAYDSALRKYDALIMPTTPMKAMRYKSEPGFDEYFIMALGMINNTAPFDVTGHPAMNIPVGYSNGLPVGLMIIGRHFEEDKVLKLANVFERIKK,val_MD_idx007346,cephapirin +val_WT_idx009688,val,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MVIMEGFKIAMKVIDEIDKKIKPLIGWEKADEVVKIGADGTPTKRIDVIAENMAINILEKFSGGILISEEIGLKVVGDELEYIFILDPIDGTYNALKSIPIYSTSIAVAKIKGEDKKLIRENINNIDWIKSFIANKYTINDLYVGIVKNLATGDLYYAIKGEGSFLEKDGEKIKIETKNIKDLKEASVGLFVYGLSNDLLEFLKERKVRRVRLFGSMALEMCYVVSGALDAYINVNENSRLCDIAGAYVICREGNAIVTNKNGKPLNMKLHLMERTSLIVSNKYLHKKLIALFGNRWIIKPVKFGIVVREDKEEAINLAIEICKYLKDKNIPFCVEDFLRERVGGDKFDISAISHIIAIGGDGTILRASRLVNGETIPIIAVNMGKVGFLAEFCKDEVFEIIDKVIYGEYEIEKRSKLSCKIIKDNRVIKTPSALNEMVVITKNPAKILEFDVYVNDTLVENVRADGIIVSTPTGSTAYSLSAGGPIVEPNVDCFIISPICPFKLSSRPLVISASNRIKLKLKLEKPALLVIDGSVEYEINKDDELIFEKSDSYAYFVKGQSFYNKLSRCLGIK,val_WT_idx009688,1-acenaphthenol +val_MD_idx003777,val,N[C@@H](Cc1ccccc1)C(=O)O,MNDRADFVVPDITTRKNVGLSHDANDFTLPQPLDRYSAEDHATWATLYQRQCKLLPGRACDEFMEGLERLEVDADRVPDFNKLNQKLMAATGWKIVAVPGYIPDDVFFEHLANRRFPVTWWLREPHQLDYLQEPDVFHDLFGHVPLLINPVFADYLEAYGKGGVKAKALGALPMLARLYWYTVEFGLINTPAGMRIYGAGILSSKSESIYCLDSASPNRVGFDLMRIMNTRYRIDTFQKTYFVIDSFKQLFDATAPDFAPLYLQLADAQPWGAGDVAPDDLVLNAGDRQGWADTEDV,val_MD_idx003777,l-noradrenaline +val_WT_idx013370,val,C[C@H](N)C(=O)O,MLEQPIGVIDSGVGGLTVAKEIMRQLPKENIIYVGDTKRCPYGPRPEEEVLQYTWELTNYLLENHHIKMLVIACNTATAIALDDIQRSVGIPVVGVIQPGARAAIKVTDNQHIGVIGTENTIKSNAYEEALLALNPDLKVENLACPLLVPFVESGKFLDKTADEIVKTSLYPLKDTSIDSLILGCTHYPILKEAIQRYMGEHVNIISSGDETAREVSTILSYKGLLNQSPIAPDHQFLTTGARDQFAKIADDWFGHEVGHVECISLQEPIKR,val_WT_idx013370,spermidine +val_MD_idx008615,val,NCCCC[C@@H](N)C(=O)O,MVEAIHRSTRIEFSKSSLAYNVQYTKQVSGAKTLWLAVKSNAYGHGLLQVSKIARECGVDGLAVSVLDEGIAIRQAGIDDFILILGPIDVKYAPIASKYHFLTTVSSLDWLKSADKILGKEKLSVNLAVDTGMNRIGVRSKKDLKDEIEFLQEHSDHFSYDGIFTHFASSDNPDDHYFQRQKNRWYELIDGLIMPRYVHVMNSGAAMYHSKELPGCNSIARVGTVVYGVEPSEGVLGPIDKLKPVFELKSALTFVKKIPAGEGISYGSKFVTSRDTWIGTLPIGYGDGWLAEYQDFQLLIDGQKCRQVGQIAMDQMMVALPHEYPIGTEVTLIGKSGKYENTLYDLHKHSGVPPYKITVAFSDRLKRMVVD,val_MD_idx008615,"trans,trans-farnesyl diphosphate" +val_WT_idx012539,val,CCCCCCCCCCBr,MAHLTKEYYEPFHHDVILGGKRWHYLDIPPEGKDNGRVLVLVHGFPDFWYGWRHQIPVFRKRGHRIILPTLMGFPGSEVPEPPAMEEFEENEDGINIYTELGQEDDCRELHFYGFKFFADCMAELLKKLNIKSATFLGHDWGAHYVPKVWAYHPEIVDAISSACWYYQVPEPEWVPLTDFSDKWPTTKYQLQFGGDAVNNIGPGMIPFFLRRSYTVGANFDGEPDPEAPMHMTEEEFAVYEEHFSKEKRSLAGPFTYYRSRKLNWEQDKENFLDKGATKKDLTVNVPYLYIGSTNDIALIPEMSMHLDEYVEKGKLTREHVPTSHWALFEAPDQINKIYVDWLDKLDKTSKL,val_WT_idx012539,nadh +val_WT_idx004168,val,O=C([O-])C(=O)C[C@H](O)[C@@H](O)C(=O)[O-],MDALELKNIVSDGLLSFPVTDFDQNGDFNAASYAKRLEWLAPYGASALFAAGGTGEFFSLTGDEYSDVIKTAVDACKGSVPIIAGAGGPTRQAILQAQEAERLGAHGILLMPHYLTEASQEGLVEHVKQVCNAVNFGVIFYNRSVSKLNVDSLQQLVESCPNLIGFKDSSGQIDMMTEVVQTLGDRLSYLGGLPTAEIFAAPYKALGSPVYSSAVFNFIPKTAMEFYNALRNDDFATTQRLIRDFFLPLIKIRNRKSGYAVSMVKAGAKIVGHDAGPVRPPLSDLTPQDYEDLAALIATLGPQ,val_WT_idx004168,nadp+ +val_MD_idx006325,val,CC(O)=N[C@@H](CCC(=O)O)C(=O)O,MNDLIKDLGSEVRANVLAEALPWLQHFRDKIVVVKYGGNAMVDDDLKAAFAADMVFLRTVGAKPVVVHGGGPQISEMLNRVGLQGEFKGGFRVTTPEVMDIVRMVLFGQVGRDLVGLINSHGPYAVGTSGEDAGLFTAQKRMVNIDGVPTDIGLVGDIINVDASSLMDIIEAGRIPVVSTIAPGEDGQIYNINADTAAGALAAAIGAERLLVLTNVEGLYTDWPDKSSLVSKIKATELEAILPGLDSGMIPKMESCLNAVRGGVSAAHVIDGRIAHSVLLALLTMGGIGTMVLPDVFDRENYPEGTVFRKDDKDGEL,val_MD_idx006325,alpha-d-glucose 1-phosphate +val_MD_idx003394,val,COc1cc(CO)ccc1O,MSKTQEFRPLTLPPKLSLSDFNEFIQDIIRIVGSENVEVISSKDQIVDGSYMKPTHTHDPHHVMDQDYFLASAIVAPRNVADVQSIVGLANKFSFPLWPISIGRNSGYGGAAPRVSGSVVLDMGKNMNRVLEVNVEGAYCVVEPGVTYHDLHNYLEANNLRDKLWLDVPDLGGGSVLGNAVERGVGYTPYGDHWMMHSGMEVVLANGELLRTGMGALPDPKRPETMGLKPEDQPWSKIAHLFPYGFGPYIDGLFSQSNMGIVTKIGIWLMPNPRGYQSYLITLPKDGDLKQAVDIIRPLRLGMALQNVPTIRHILLDAAVLGDKRSYSSRTEPLSDEELDKIAKQLNLGRWNFYGALYGPEPIRRVLWETIKDAFSAIPGVKFYFPEDTPENSVLRVRDKTMQGIPTYDELKWIDWLPNGAHLFFSPIAKVSGEDAMMQYAVTKKRCQEAGLDFIGTFTVGMREMHHIVCIVFNKKDLIQKRKVQWLMRTLIDDCAANGWGEFRTHLAFMDQIMETYNWNNSSFLRFNEVLKNAVDPNGIIAPGKSGVWPSQYSHVTWKL,val_MD_idx003394,d-tryptophan +val_MD_idx004075,val,C[N+](C)(C)CC=O,MAFPIPARQLFIDGEWREPIKKNRIPVINPSTEEIIGDIPAATAEDVEVAVVAARRAFRRNNWSATSGAHRATYLRAIAAKITEKKDHFVKLETIDSGKPFDEAVLDIDDVASCFEYFAGQAEALDGKQKAPVTLPMERFKSHVLRQPLGVVGLISPWNYPLLMATWKIAPALAAGCTAVLKPSELASVTCLEFGEVCNEVGLPPGVLNILTGLGPDAGAPLVSHPDVDKIAFTGSSATGSKVMASAAQLVKPVTLELGGKSPIVVFEDVDIDKVVEWTIFGCFWTNGQICSATSRLLVHESIAAEFVDKLVKWTKNIKISDPFEEGCRLGPVISKGQYDKIMKFISTAKSEGATILYGGSRPEHLKKGYYIEPTIVTDISTSMQIWKEEVFGPVLCVKTFSSEDEAIALANDTEYGLAAAVFSNDLERCERITKALEVGFVWVNCSQPCFVQAPWGGIKRSGFGRELGEWGIQNYLNIKQVTQDISDEPWGWYKSP,val_MD_idx004075,nad+ +val_WT_idx013576,val,O=C[C@H](O)[C@H](O)[C@@H](O)CO,MVIKESFEIARQVYEKWGINIEEVLENLQQASISHPLLAGDDVKRFEADASELSGGIDVTGNYPGKQEMLKNKAGFRESAVINSRKTSTYTPIMQKTNGEKVERRSVRTETFGKLGNWGKKNGYRAGFKSYLFSHEKQQMDGRGLFRIRELENLGSTHCIRSRRIGEYLARAGHMLTIYDPDAIRRSKRPIDSKEAIKRIMDKIFSVEINEKYNLDAVESKLFGIGSESFVVGSHEFYLGYALQNNKIYLLDTGHFHPTETVSNKISSILLYSDRLALHVSRPVRWDSDHVVILDDELREIALEIVRNDALHKVLIGLDFFDASINRLAAWVIGTRNMIKALLYAMLMPHEYLKQLQEKGNFTERLAVMEEFKTYPFGAIWDYYCEKMNVPVREEWLKEIQKYEEEVLTKRL,val_WT_idx013576,butanoyl-coa +val_MD_idx000472,val,OO,MGTQPARKLRNRVFPHPHNHRKEKPMANDQVPASKCPVMHGANTTGQNGNLNWWPNALNLDILHQHDRKTNPMDDGFNYAEAFQQLDLAAVKQDLHHLMTDSQSWWPADWGHYGGLMIRMAWHAAGTYRIADGRGGAATGNQRFAPLNSWPDNVNLDKARRLLWPIKKKYGNKLSWGDLIILAGTMAYESMGLKVYGFAGGREDIWHPEKDIYWGAEKEWLASSDHRYGSEDRESLENPLAAVQMGLIYVNPEGVDGHPDPLCTAQDVRTTFARMAMNDEETVALTAGGHTVGKCHGNSKAELIGPEPEGADVVEQGLGWHNQNGKGVGRETMSSGIEGAWTTHPTQWDNGYFYMLFNHEWELKKSPAGAWQWEPVNIKEEDKPVDVEDPNIRHNPIMTDADMAMIKDPIYRQISERFYREPDYFAEVFAKAWFKLTHADLGPKSRYLGPDVPQEDLIWQDPIPPVDYTLSEGEIKELEQQILASGLTVSELVCTAWDSARTFRSSDYRGGANGARIRLEPQKNWPGNEPTRLAKVLAVLENIQANFAKPVSLADLIVLGGGAAIAKAALDGGIEVNVPFLPGRGDATQAMTDAESFTPLEPIHDGYRNWLKQDYAVSPEELLLERTQLMGLTAPEMTVLIGGMRVLGTNHGGTKHGVFTDRVGVLSNDFFVNLTDMAYQWRPAGNNLYEIGDRQTGEVKWTATKVDLVFGSNSILRSYAEVYAQDDNREKFVRDFVAAWTKVMNADRFDLPRG,val_MD_idx000472,ethanol +val_WT_idx011990,val,CC(C)(O/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12)c1csc(=N)[nH]1)C(=O)[O-],MLKVISSLLFYMTASLMAVASPLAHSGESRGEYPTVSEIPVGEVRLYQIDDGVWSHIATHTFDGVVYPSNGLIVRDGDELLLIDTAWGTKNTVALLAEIEKQIGLPVTRSVSTHFHDDRVGGVDALRAAGVATYASPSTRRLAEAEGNEVPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSANVLYGGCAVLELSRTSAGNVADADLAEWPGSVERIQQHYPEAEVVIPGHGLPGGLDLLQHTANVVKAHTNRSVAE,val_WT_idx011990,nad+ +val_WT_idx012103,val,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12,MKKLFVLCIFLFLSITASGEVLPDLKIEKLEEGVYLHTSFEEVSGWGVVTKHGLVVLVNNDAYLIDTPFTNKDTEKLVAWFVGRGFTIKGSVSSHFHSDSTGGIEWLNSQSIPTYASELTNELLKKNGKVQATNSFSGVSYWLVKNKIEIFYPGPGHTQDNVVVWLPENKILFGGCFVKPDGLGNLDDANLKAWPKSAKILMSKYGKAKLVVSGHSEIGNASLLKLTWEQAVKGLKESKKPLLPSN,val_WT_idx012103,nad+ +val_MD_idx008099,val,C[C@H](O)[C@H](N)C(=O)O,MRYIDLRSDTVTQPTDAMRQCMLHAEVGDDVYGEDPGVNALEAYGADLLGKEAALFVPSGTMSNLLAVMSHCQRGEGAVLGSAAHIYRYEAQGSAVLGSVALQPVPMQADGSLALADVRAAIAPDDVHFTPTRLVCLENTHNGKVLPLPYLREMRELVDEHGLQLHLNGARLFNAVVASGHTVRELVAPFDSVSICLSKGLGAPVGSLLVGSHAFIARARRLRKMVGGGMRQAGILAQAGLFALQQHVVRLADDHRRARQLAEGLAALPGIRLDLAQVQTNMVFLQLTSGESAPLLAFMKARGILFSGYGELRLVTHLQIHDDDIEEVIDAFTEYLGA,val_MD_idx008099,l-arginine +val_WT_idx013512,val,OCC1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O,MKHGIYYAYWEQEWAADYKRYVEKAAKLGFDILEVGAAPLPDYSAQEVKELKKCADDNGIQLTAGYGPAFNHNMGSSDPKIREEALQWYKRLFEVMAGLDIHLIGGALYSYWPVDFATANKEEDWKHSVEGMQILAPIASQYGINLGMEVLNRFESHILNTSEEGVKFVTEVGMDNVKVMLDTFHMNIEESSIGDAIRHAGKLLGHFHTGECNRMVPGKGRTPWREIGDALREIEYDGTVVMEPFVRMGGQVGSDIKVWRDISKGAGEDRLDEDARRAVEFQRYMLEWK,val_WT_idx013512,dibekacin +val_MD_idx001867,val,Cl.N=C(N)N,MPPKVTSELLRQLRQAMRNSEYVTEPIQAYIIPSGDAHQSEYIAPCDCRRAFVSGFDGSAGTAIITEEHAAMWTDGRYFLQAAKQMDSNWTLMKMGLKDTPTQEDWLVSVLPEGSRVGVDPLIIPTDYWKKMAKVLRSAGHHLIPVKENLVDKIWTDRPERPCKPLLTLGLDYTGISWKDKVADLRLKMAERNVMWFVVTALDEIAWLFNLRGSDVEHNPVFFSYAIIGLETIMLFIDGDRIDAPSVKEHLLLDLGLEAEYRIQVHPYKSILSELKALCADLSPREKVWVSDKASYAVSETIPKDHRCCMPYTPICIAKAVKNSAESEGMRRAHIKDAVALCELFNWLEKEVPKGGVTEISAADKAEEFRRQQADFVDLSFPTISSTGPNGAIIHYAPVPETNRTLSLDEVYLIDSGAQYKDGTTDVTRTMHFGTPTAYEKECFTYVLKGHIAVSAAVFPTGTKGHLLDSFARSALWDSGLDYLHGTGHGVGSFLNVHEGPCGISYKTFSDEPLEAGMIVTDEPGYYEDGAFGIAIENVVLVVPVKTKYNFNNRGSLTFEPLTLVPIQTKMIDVDSLTDKECDWLNNYHLTCRDVIGKELQKQGRQEALEWLIRETQPISKQH,val_MD_idx001867,l-malate +val_MD_idx007573,val,N#Cc1cccnc1,MLGKIMLNYTKNIRAAAAQISPVLFSQQGTMEKVLDAIANAAKKGVELIVFPETFVPYYPYFSFVEPPVLMGKSHLKLYQEAVTVPGKVTQAIAQAAKTHGMVVVLGVNEREEGSLYNTQLIFDADGALVLKRRKITPTYHERMVYGQGDGAGLRTVDTTVGRLGALACWEHYNPLARYALMAQHEQIHCGQFPGSMVGQIFADQMEVTMRHHALESGCFVINATGWLTAEQKLQITTDEKMHQALSGGCYTAIISPEGKHLCEPIAEGEGLAIADLDFSLIAKRKRMMDSVGHYARPDLLQLTLNNQPWSALEANPVTPNAIPAVSDPELTETIEALPNNPIFSH,val_MD_idx007573,cefotaxime +val_WT_idx011590,val,CC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)[C@H](N)c3ccccc3)[C@H]2SC1,MARFINLETESMKQHLLSAAILAACAGVGAAPAHAQSQPQSQPSPDRRRSAPAAGQVTIRRDGYGMPHVYANTVYGIFYGYGYAVAQDRLFQMEMARRSTQGQVAEVLGEKMVAFDKSIRGNFSPERIQRQLAALPASERQILDGYAAGMNAWIARVRAEPGTLMPKEFNDLQFQPSDWTPYDVAMVFVGTMANRFSDANSEIDNLALLTALRDKHGEARAMQIFNQLRWMTDSRALTTVPEEEGVYQPATYQPATARAPAKLSYALPRYDGTPPMLERVARDPQTRGVLQDAPADAPARLLAQFAQSGQPGIAGFPTTSNMWIVGREHAKDARSILLNGPQFGWWNPAYTYGIGLHGAGYDVVGNTPFAYPSILFGHNAHVTWGSTAGFGDDVDIYAEKLDPADRTRYFHNGEWKTMEKRTELIQVKDGKPVLMDVYRTVHGIVTKFDDKQHVAYAKARAWEGFELQSLMAWTHKTQARNWDQWKQQAARHALTINWYYADDRGNIGYAHTGFYPKRKPGHDPRLPVPGTGEMDWDGMLPFATNPQVYNPRQGYIANWNNQPMRGYPSTDLFAIVWGQADRYAEIETRMKAMTADGGKISAQQMWDLIRTTSYADVNRRHFLPFLQRAVAGLPADDARARLVADLSTWDGMGTSDKQPGYYDNAGSAVMDAWLRAMLRSTLADEMPADFFKWYSATGYPTPATPATGSLNLTVGVKVLFNALAGPNAGVPQPYDFFNGKRPEAVSLAALDEALAALQKAYGQDPAAWRIPAPPMVFAPKNFLGVPQADDKAVLSFSATQNRGTENNMTVFDGKGVRAVDVVAPGQSGFVAPDGTPSVHTRDQFDLYNHFGSKRVWFTDVEVRANTKSVETLRY,val_WT_idx011590,l-methionine +val_MD_idx001889,val,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12,MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGDCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGSMLKDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP,val_MD_idx001889,nad+ +val_WT_idx001316,val,C=C(C)[C@@H]1CC[C@](C)(O)C(=O)C1,MQTIPSTTETAADFDAVIXGAGFXGLYALHR,val_WT_idx001316,nadph +val_MD_idx001621,val,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MATTHLDVCAVVPAAGFGRKMQTECPKQYLSIGNQTILEHSVYALLAHPRVKRVVIAISPGDSRFAQLPLANHPQITVVDGGDERADSVLAGLKAAGDAQWVLVHDAARPCLHQDDLARLLALSETSRTGGILAAPVRDTMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGAAITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT,val_MD_idx001621,3-acetylpyridine-adenine dinucleotide +val_WT_idx008825,val,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O,MGDVIVLYAAPGMGHVISMVELGKLILHRYGPHKFSITILYTCGSFFDTPSIPAYIRRISHSHPSISFRQFPRVTNKITQNISGTAIVVDFVRQNDPHVRRALQDISKSAVVRAFIIDLVCTSAMTISKEFDIPTYYFYTSGAAALGAFLYFPKIHEQTTQSFKDLTDTVIEFPGRKSPLKAIHMIEPLLDRDDPAYWDFLSFCSDLPKSKGIIVNTFEELEPPAVLHAIAEGLCVPDGPTSPVYYVGPLIDEEKVSGNDAAAAEEDCLSWLDKQPSRSVVFLCFGSRGSLPAIQLKEIAKALEASGQRFLWVVKKPPVDEKTKQVLGVDDFDLEGVLPEGFLERTKDRGMVVKSWAPQAEVLKKESVGGFVTHCGWNSVLEAVVAGVPMIAWPLYAEQHLNRNVMATDMEIAIAVEQRDEEDGFVSGEELERRVRELMESEEGRVLRERSKKIGEMAMAALGENGSSTRNLVNFVNSLT,val_WT_idx008825,l-cysteine +val_WT_idx008236,val,C=COC(C)=O,MAGSTEFVVRSLERVMVAPSQPSPKAFLQLSTLDNLPGVRENIFNTLLVYNASDRVSADPAKVIRQALSKVLVYYSPFAGRLRKKENGDLEVECTGEGALFVEAMADTDLSVLGDLDDYSPSHEQLLFCLPPDTDIEDIHPLVVQVTRFTCGGFVVGMSFCHGICDGLGAGQFLIAMGEMARGEIKPSSEPIWKRELLKPEDPLYRFQYYHFRLIRPPSTFGKIVQGSLVITSETINCIKQCLREESKEFCSAFEVVSALAWIARTRALQIPHSENVKLIFAMDMRKLFNPPLSKGYYGNFVGTVCAMDNVKDLLSGSLLRVVRIIKKAKVSLNEHFTSTIVTPRSGSDESVNYENIVGFGDRRRLGFDEVDFGWGHADNVSLMQHGLKDVSVVQSYFLFIRPPKNNPDGIKILSFMPPSIVKSFKFEMETMTNKYVTKP,val_WT_idx008236,d-fructose 1-phosphate +val_WT_idx007733,val,O=C(O)[C@H]1NCC[C@@H]1O,MIRMTLDEVRELAVRILRRHAFSEAHVQAVADTLVAGERDECASHGIWRLLGCIATLKAGKVSADAEPELHDIAPGLLRVDAHGGFSQCAFRLGLPHLLEKARSQGIAAMAVNRCVHFSALWVEVEALTEAGLVALATTPSHAWVAPAGGRKPIFGTNPIAFGWPRPDGPPFVFDFATSAVARGEIQLHERAGKPIPLGWGVDEQGEPTTDASAALRGAMLTFGGHKGSALAAMVELLAGPLIGDLTSAESLAYDEGSRSSPYGGELLIAIDPRRMLGASAEEHLARAETLFEGIVEQGARLPSQRRFEARERSARDGVTIPEALHRELLALLE,val_WT_idx007733,carbenicillin +val_WT_idx012706,val,CC(=O)CC(=O)[O-],MKQQEVRQRAFAMPLTSPAFPPGPYRFVNREYMIITYRTDPAAIEAVLPEPLQMAEPVVRYEFIRMPDSTGFGDYSESGQVIPVTFRGERGSYTLAMFLDDQPPLAGGRELWGFPKKAGKPRLEVHQDTLVGSLDFGPVRIATGTMGYKYEALDRSALLASLAEPNFLLKIIPHVDGSPRICELVRYHTTDVAIKGAWSAPGSLELHPHALAPVAALPVLEVLSARHFVCDLTLDLGTVVFDYLRQ,val_WT_idx012706,d-phenylalanine +val_WT_idx012477,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](O)[C@H]1O,MVSRKRGGGGGVAMAVAMLLAAASASRPSSSLEGFQPLSKIAVHKATVDLHGSAFVSATPALLGDQGEDTEWVTVKYGWANPSADDWIAVFSPADFISGSCPNPSRYPDEPLLCTAPIKYQFANYSANYVYWGKGSIRFQLINQRYDFSFALFTGGLENPKLVAVSEAISFKNPKAPVYPRLAQGKSYDEMTVTWTSGYDISEAYPFVEWGMVVAGAAAPTRTAAGTLTFNRGSMCGEPARTVGWRDPGFIHTAFLRDLWPNKEYYYKIGHELSDGSIVWGKQYTFRAPPFPGQNSLQRIIVFGDMGKAERDGSNEFANYQPGSLNTTDRLVEDLDNYDIVFHIGDLPYANGYISQWDQFTAQVAPITAKKPYMIASGNHERDWPNTGGFFDVKDSGGECGVPAETMYYYPAENRANFWYKVDYGMFRFCIADSEHDWREGTDQYKFIEQCLSTVDRKHQPWLIFAAHRVLGYSSNWWYADQGSFEEPEGRESLQRLWQRHRVDVAFFGHVHNYERTCPMYQSQCVSGERRRYSGTMNGTIFVVAGGGGSHLSDYTSAIPKWSVFRDRDFGFVKLTAFNHSSLLFEYKKSSDGKVYDSFTVERDYRDVLSCVHDSCLPTTLAS,val_WT_idx012477,nh4+ +val_MD_idx006171,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MTEPIFMVGARGCGKTTVGRELARALGYEFVDTDIFMQHTSGMTVADVVAAEGWPGFRRRESEALQAVATPNRVVATGGGMVLLEQNRQFMRAHGTVVYLFAPAEELALRLQASPQAHQRPTLTGRPIAEEMEAVLREREALYQDVAHYVVDATQPPAAIVSELMQTMRLPAA,val_MD_idx006171,l-aspartate +val_MD_idx008046,val,O=C(c1ccccc1)C(O)c1ccccc1,MAMITGGELVVRTLIKAGVEHLFGLHGAHIDTIFQACLDHDVPIIDTRHEAAAGHAAEGYARAGAKLGVAGHGGRGIYQCGHAHCQRLAGSQGRCIPHPGSGALRDDETNTLQAGIDQVAMAAPITKWAHRVMATEHIPRLVMQAIRAALSAPRGPVLLDLPWDILMNQIDEDSVIIPDLVLSAHGARPDPADLDQALALLRKAERPVIVLGSEASRTARKTALSAFVAATGVPVFADYEGLSMLSGLPDAMRGGLVQNLYSFAKADAAPDLVLMLGARFGLNTGHGSGQLIPHSAQVIQVDPDACELGRLQGIALGIVADVGGTIEALAQATAQDAAWPDRGDWCAKVTDLAQERYASIAAKSSSEHALHPFHASQVIAKHVDAGVTVVADGALTYLWLSEVMSRVKPGGFLCHGYLGSMGVGFGTALGAQVADLEAGRRTILVTGDGSVGYSIGEFDTLVRKQLPLIVIIMNNQSWGATLHIQQLAVGPNRVTGTRLENGSYHGVAAAFGADGYHVDSVESFSAALAQALAHNRPACINVAVALDPIPPEELILIGMDPFA,val_MD_idx008046,"1,2-dibromoethane" +val_WT_idx004406,val,OC1OC[C@@H](O)[C@H](O)[C@@H]1O,MSVQPTPADHFTFGLWTVGWTGADPFGVATRKNLDPVEAVHKLAELGAYGITFHDNDLIPFDATEAEREKILGDFNQALKDTGLKVPMVTTNLFSHPVFKDGGFTSNDRSIRRFALAKVLHNIDLAAEMGAETFVMWGGREGSEYDGSKDLAAALDRMREGVDTAAGYIKDKGYNLRIALEPKPNEPRGDIFLPTVGHGLAFIEQLEHGDIVGLNPETGHEQMAGLNFTHGIAQALWAEKLFHIDLNGQRGIKYDQDLVFGHGDLTSAFFTVDLLENGFPNGGPKYTGPRHFDYKPSRTDGYDGVWDSAKANMSMYLLLKERALAFRADPEVQEAMKTSGVFELGETTLNAGESAADLMNDSASFAGFDAEAAAERNFAFIRLNQLAIEHLLGSR,val_WT_idx004406,d-alanine +val_WT_idx001543,val,CC(C)=CCC/C(C)=C/C=O,MSTGTFVVSQPLNYRGGARVEPADASGTEKAFEPATGRVIATFTCSGEKEVNLAVQNAKAAFKIWSQKSGMERCRILLEAARIIREREDEIATMECINNGKSIFEARLDIDISWQCLEYYAGLAASMAGEHIQLPGGSFGYTRREPLGVCVGIGAWNYPFQIASWKSAPALACGNAMVFKPSPFTPVSALLLAEIYSEAGVPPGLFNVVQGGAATGQFLCQHPDVAKVSFTGSVPTGMKIMEMSAKGIKPVTLELGGKSPLIIFSDCDMNNAVKGALMANFLTQGQVCCNGTRVFVQKEILDKFTEEVVKQTQRIKIGDPLLEDTRMGPLINRPHLERVLGFVKVAKEQGAKVLCGGDIYVPEDPKLKDGYYMRPCVLTNCRDDMTCVKEEIFGPVMSILSFDTEAEVLERANDTTFGLAAGVFTRDIQRAHRVVAELQAGTCFINNYNVSPVELPFGGYKKSGFGRENGRVTIEYYSQLKTVCVEMGDVESAF,val_WT_idx001543,nad+ +val_MD_idx009051,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MAELNFKAIEEKWQKRWLEAKIFEPNIRDKPKEKKFYITVAFPYLSGHLHVGHARTYTIPDVIARFKRMQGYNVLFPMAWHITGSPIVGIAERIKNRDPKTIWIYRDVAKVPEEILWTFEDPINIVKYFMKAAKETFIRAGFSVDWSREFYTTSLFPPFSKFIEWQFWKLKEKGYIVKGAHRVRWDPVVGTPLGDHDLMEGEDVPILDYIIIKFELRENGEVIYLPAATLRPETVYGVTNMWVNPNATYVKAKVRRKDKEETWIVSKEAAYKLSFQDREIEVIEEFKGEKLIGKYVRNPVSGDEVIILPAEFVDPDNATGVVMSVPAHAPFDHVALEDLKRETEILEKYDIDPRIVENITYISLIKLEGYGDFPAVEEVNKLGIKSQKDKEKLEQATKTIYKAEYHKGIFKVPPYEGKPVQEVKEAIAKEMLEKGIAEIMYEFAEKNVISRFGNRAVIKIIHDQWFIDYGNPEWKEKARKALERMKILPETRRAQFEAIIDWLDKKACARKIGLGTPLPWDPEWVIESLSDSTIYMAYYTISRHINKLRQEGKLDPEKLTPEFFDYIFLEEFSEDKEKELEKKTGIPAEIIHEMKEEFEYWYPLDWRCSGKDLIPNHLTFFIFNHVAIFREEHWPKGIAVNGFGTLEGQKMSKSKGNVLNFIDAIEENGADVVRLYIMSLAEHDSDFDWRRKEVGKLRKQIERFYELISQFAEYEVKGNVELKDIDRWMLHRLNKAIKETTNALEEFRTRTAVQWAFYSIMNDLRWYLRRTEGRDDEAKRYVLRTLADVWVRLMAPFTPHICEELWEKLGGEGFVSLAKWPEPVEEWWNETIEAEEEFIRSVMEDIKEIIEVAKIENAKRAYIYTAEDWKWKVAEVVSEKRDFKSSMEELMKDSEIRKHGKEVAKIVQKLIKERTFDVKRINEEKALREAKEFMEKELGIEIIINPTEDKGGKKKQAMPLKPAIFIE,val_MD_idx009051,mn2+ +val_WT_idx000539,val,OC1Cc2cccc3cccc1c23,MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAHVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY,val_WT_idx000539,nadh +val_MD_idx006059,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MDIWYGTAAVPKDLDNSAVTIGVFDGVHRGHQKLINATVEKAREVGAKAIMVTFDPHPVSVFLPRRAPLGITTLAERFALAESFGIDGVLVIDFTRELSGTSPEKYVEFLLEDTLHASHVVVGADFTFGENAAGTADSLRQICQSRLTVDVIDLLDDEGVRISSTTVREFLSEGDVARANWALGRHFYVTGPVVRGAGRGGKELGFPTANQYFHDTVALPADGVYAGWLTILPTEAPVSGNMEPEVAYAAAISVGTNPTFGDEQRSVESFVLDRDADLYGHDVKVEFVDHVRAMEKFDSVEQLLEVMAKDVQKTRTLLAQDVQAHKMAPETYFLQAES,val_MD_idx006059,atp +val_WT_idx009960,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MDIPSVDVSTATNDGASSRAKGHRSAAPGRRKISDAVYQAELFRLQTEFVKLQEWARHSGARLVVIFEGRDGAGKGGAIKRITEYLNPRVARIAALPAPTDRERGQWYYQRYIAHLPAKGEIVLFDRSWYNRAGVEKVMGFCTPQEYVLFLRQTPIFEQMLIDDGILLRKYWFSVSDAEQLRRFKARRNDPVRQWKLSPMDLESVYRWEDYSRAKDEMMVHTDTPVSPWYVVESDIKKHARLNMMAHLLSTIDYADVEKPKVKLPPRPLVSGNYRRPPRELSTYVDDYVATLIAR,val_WT_idx009960,(-)-menthol +val_WT_idx010434,val,O=C(O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1,MSNRLIFDADWLVPEQVQVAGQAIQYYAARNIQYVQHPVAAIQVLNVFVPAAYLHGSSVNGYQRATAPILMPNTVGGYLPGPADDPQRVTWPTNAGTIQQALKRGYVVVAAGIRGRTTVDKSGQRVGQAPAFIVDMKAAIRYVKYNQGRLPGDANRIITNGTSAGGATSALAGASGNSAYFEPALTALGAAPATDDIFAVSAYCPIHNLEHADMAYEWQFNGINDWHRYQPVAGTTKNGRPKFEPVSGQLTVEEQALSLALKAQFSTYLNQLKLTASDGTHLTLNEAGMGSFRDVVRQLLISSAQTAFDQGTDIHKYAGFVVTGNQVTDLDLSAYLKSLTRMKAVPAFDQLDLTSPENNLFGDATAKAKHFTALAQTRSTVTAQLADAELIQAINPLSYLTTTSSQVAKHWRIRHGAADRDTSFAIPIILAIMLENHGYGIDFALPWDIPHSGDYDLGDLFSWIDGLCQ,val_WT_idx010434,nad+ +val_MD_idx009232,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSSLARGISRRRTEVATQVEAAPTGLRPNAVVGVRLAALADQVGAALAEGPAQRAVTEDRTVTGVTLRAQDVSPGDLFAALTGSTTHGARHVGDAIARGAVAVLTDPAGVAEIAGRAAVPVLVHPAPRGVLGGLAATVYGHPSERLTVIGITGTSGKTTTTYLVEAGLRAAGRVAGLIGTIGIRVGGADLPSALTTPEAPTLQAMLAAMVERGVDTVVMEVSSHALALGRVDGTRFAVGAFTNLSRDHLDFHPSMADYFEAKASLFDPDSALRARTAVVCIDDDAGRAMAARAADAITVSAADRPAHWRATDVAPTDAGGQQFTAIDPAGVGHHIGIRLPGRYNVANCLVALAILDTVGVSPEQAVPGLREIRVPGRLEQIDRGQGFLALVDYAHKPEALRSVLTTLAHPDRRLAVVFGAGGDRDPGKRAPMGRIAAQLADLVVVTDDNPADEDPTAIRREILAGAAEVGGDAQVVEIADRRDAIRHAVAWARPGDVVLIAGKGHETGQRGGGRVRPFDDRVELAAALEALERRA,val_MD_idx009232,atp +val_MD_idx004808,val,CC[N+](=O)[O-],MPIDFHLSASQKGTYQAARSLARNLLMPARQTYLQHPPNSPLRFQSTQPTYAAAVSAGILKGQISPAHGGTGGTLIESAILVEECYSVEPSAALTIFATGLGLTPINLAAGPQHAEFLAPFLSGEGSPLASLVFSEPGGVANALEKGAPGFQTTARLEGDEWVINGEKMWATNCAGWDFKGCDLACVVCRDATTPLEEGQDPENKVMIILVTRADLDRNGEGSFEVLRHVATPGHTSVSGPHVRYTNVRVPTKNVLCPAGQGAKVAFGAFDGSAVLVGAMGVGLMRAAFDAALKFAKEDNRGGAVPLLERQAFADLLSGVKIQTEAARALTWKAAHAMENGPGDYDARRELALAAKVFCSEAAVKACTDVINAVGISAYDLQRPFSDLLNTAVVLPIFNGGNVGIRRRHLQQLMLKPTYDAWSSTYGSFP,val_MD_idx004808,s-adenosyl-l-methionine +val_WT_idx012130,val,CC(=N)N1CC[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)C1,MRVLALSAVFLVASIIGMPAVAKEWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFKIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP,val_WT_idx012130,decanal +val_WT_idx010086,val,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MNVSFSTSSLSVSNSRTRLISFRETEHGDQKSSEEWKTSTKLEALGSMEGELAHLLSTCKPETLNHNKTELSGFRNLFARFLRAKPTVDWSKIEPLPEGAIRPYKSLGHVVDKELIASQLRKLVVVKLNGGLGTSMGCKGPKSVISVRNDLTFLDLTMQQIQTLNKTYGVDVPLVLMNSFNTNEDTQKVLKKYANVKVSVHTFSQSQYPRINRETLLPIVKSLEADDNECWYPPGHGNFYEAFHNSGLLDKFLADGKEYCFLSNIDNMGATVDLSILNFVLNPSPDQTAPEFLMEVTDKTRADVKGGTLIQYEGRLMLLEIAQVPKDYVDEFKSISKFRIFNTNNLWAKLDAMRKIVVENKLEMEVIVNPKHLDRGLDVIQLETAAGAAIKSFSGAVGVNVPRSRFLPVKKTSDLLLLMSNLYDIDNGSLTLSHQRSFPTTPLVKLGSSFDKVKDYLGRFNGIPDLLELDHLTVSGDVWFGKDVSLKGTVIIIANHGDRIDIPPGSILENKIVSGNLRILEH,val_WT_idx010086,16-oxoestrone +val_MD_idx001915,val,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12,MELPNIMHPVAKLSTALAAALMLSGCMPGEIRPTIGQQMETGDQRFGDLVFRQLAPNVWQHTSYLDMPGFGAVASNGLIVRDGGRVLVVDTAWTDDQTAQILNWIKQEINLPVALAVVTHAHADKMGGMDALHAAGIATYANALSNQLAPQEGMVAAQHSLTFAANGWVEPATAPNFGPLKVFYPGPGHTSDNITVGIDGTDIAFGGCLIKDSKAKSLGNLGDADTEHYAASARAFGAAFPKASMIVMSHSAPDSRAAITHTARMADKLR,val_MD_idx001915,acetoin +val_WT_idx004348,val,O=C[C@H](O)COP(=O)(O)O,MARTFFVGGNFKLNGSKQSIKEIVERLNTASIPENVEVVICPPATYLDYSVSLVKKPQVTVGAQNAYLKASGAFTGENSVDQIKDVGAKWVILGHSERRSYFHEDDKFIADKTKFALGQGVGVILCIGETLEEKKAGKTLDVVERQLNAVLEEVKDWTNVVVAYEPVWAIGTGLAATPEDAQDIHASIRKFLASKLGDKAASELRILYGGSANGSNAVTFKDKADVDGFLVGGASLKPEFVDIINSRN,val_WT_idx004348,sarcosine +val_MD_idx005500,val,O=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1,MQTLHALLRDIPAPDAEAMARAQQHIDGLLKPPGSLGRLETLAVQLAGMPGLNGTPQVGEKAVLVMCADHGVWDEGVAVSPKIVTAIQAANMTRGTTGVCVLAAQAGAKVHVIDVGIDAEPIPGVVNMRVARGCGNIAVGPAMSRLQAEALLLEVSRYTCDLAQRGVTLFDVGELGMANTTPAAAMVSVFTGSDAKEVVGIGANLPPSRIDNKVDVVRRAIAINQPNPRDGIDVLSKVGGFDLVGMTGVMLGAARCGLPVLLDGFLSYSAALAACQIAPAVRPYLIPSHFSAEKGARIALAHLSMEPYLHMAMRLGEGSGAALAMPIVEAACAMFHNMGELAASNIVLPEGNANAT,val_MD_idx005500,alpha-ketovaline +val_MD_idx002233,val,O=C(O)C[C@H](Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)C(=O)O,MIERYSRPEMSAIWTDENRFQAWLEVEILACEAWAELGVIPKEDVKVMRENASFDINRILEDEKDTRHEVVAFTRAVSESLGEERKWVHYGLTSTDVVDTALSYLLKQANDILLKDLERFVDIIKEKAKEHKYTVMMGRTHGVHAEPTTFGLKLALWHEEMKRNLERFKQAKAGIEVGKISGAVGTYANIDPFVEQYVCEKLGLKAAPISTQTLQRDRHADYMATLALIATSIEKFAVEIRGLQKSETREVEEFFAKGQKGSSAMPHKRNPIGSENMTGMARVIRGYMMTAYENVPLWHERDISHSSAERIILPDATIALNYMLNRFSNIVKNLTVFPENMKRNMDRTLGLIYSQRVLLALIDTGLTREEAYDTVQPKAMEAWEKQVPFRELVEAEEKITSRLSPEKIADCFDYNYHLKNVDLIFERLGLA,val_MD_idx002233,isocitrate +val_WT_idx003177,val,CC(O)=N[C@@H]1[C@@H](O)C[C@](Oc2ccc3c(C)cc(=O)oc3c2)(C(=O)O)O[C@H]1C(O)[C@H](O)CO,MNPNQKIITIGSICLVVGLISLILQIGNIISIWISHSIQTGSQNHTGICNQNIITYKNSTWVKDTTSVILTGNSSLCPIRGWAIYSKDNSIRIGSKGDVFVIREPFISCSHLECRTFFLTQGALLNDKHSNGTVKDRSPYRALMSCPVGEAPSPYNSRFESVAWSASACHDGMGWLTIGISGPDNGAVAVLKYNGIITETIKSWRKKILRTQESECACVNGSCFTIMTDGPSDGLASYKIFKIEKGKVTKSIELNAPNSHYEECSCYPDTGKVMCVCRDNWHGSNRPWVSFDQNLDYQIGYICSGVFGDNPRPEDGTGSCGPVYVDGANGVKGFSYRYGNGVWIGRTKSHSSRHGFEMIWDPNGWTETDSKFSVRQDVVAMTDWSGYSGSFVQHPELTGLDCMRPCFWVELIRGRPKEKTIWTSASSISFCGVNSDTVDWSWPDGAELPFSIDK,val_WT_idx003177,h2o2 +val_MD_idx003367,val,CCCO,MGHPEEVDVIVCGGGPAGCVVAGRLAYADPTLKVMLIEGGANNRDDPWVYRPGIYVRNMQRNGINDKATFYTDTMASSYLRGRRSIVPCANILGGGSSINSQMYTRASASDWDDFKTEGWTCKDLLPLMKRLENYQKPCNNDTHGYDGPIAISNGGQIMPVAQDFLRAAHAIGVPYSDDIQDLTTAHGAEIWAKYINRHTGRRSDAATAYVHSVMDVQDNLFLRCNARVSRVLFDDNNKAVGVAYVPSRNRTHGGKLHETIVKARKMVVLSSGTLGTPQILERSGVGNGELLRQLGIKIVSDLPGVGEQYQDHYTTLSIYRVSNESITTDDFLRGVKDVQRELFTEWEVSPEKARLSSNAIDAGFKIRPTEEELKEMGPEFNELWNRYFKDKPDKPVMFGSIVAGAYADHTLLPPGKYITMFQYLEYPASRGKIHIKSQNPYVEPFFDSGFMNNKADFAPIRWSYKKTREVARRMDAFRGELTSHHPRFHPASPAACKDIDIETAKQIYPDGLTVGIHMGSWHQPSEPYKHDKVIEDIPYTEEDDKAIDDWVADHVETTWHSLGTCAMKPREQGGVVDKRLNVYGTQNLKCVDLSICPDNLGTNTYSSALLVGEKGADLIAEELGLKIKTPHAPVPHAPVPTGRPATQQVR,val_MD_idx003367,l-tryptophan +val_MD_idx004345,val,CCCC(=O)C(=O)[O-],MDKLRVAVVGYGNVGRYALEAVQAAPDMELVGVVRRKVLAATPPELTGVRVVTDISQLEGVQGALLCVPTRSVPEYAEAMLRRGIHTVDSYDIHGDLADLRRRLDPVAREHGAAAVISAGLDPGTDSIIRALLEFMAPKGITYTNFGPGMSMGHSVAVKAIPGVRDALSMTIPAGMGVHKRAVYVELEPGADFAEVERAIKTDPYFVRDETRVTQVESVSALMDVGIGVVMERKGVSGATHNQLFRFEMRINNPALTAQVMVAALRAAARQKPGCYTMIEIPVIDYLPGDREAWIRKLV,val_MD_idx004345,fad +val_MD_idx007822,val,N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O,MMEPEEYRERGREMVDYICQYLSTVRERRVTPDVQPGYLRAQLPESAPEDPDSWDSIFGDIERIIMPGVVHWQSPHMHAYYPALTSWPSLLGDMLADAINCLGFTWASSPACTELEMNVMDWLAKMLGLPEHFLHHHPSSQGGGVLQSTVSESTLIALLAARKNKILEMKTSEPDADESCLNARLVAYASDQAHSSVEKAGLISLVKMKFLPVDDNFSLRGEALQKAIEEDKQRGLVPVFVCATLGTTGVCAFDCLSELGPICAREGLWLHIDAAYAGTAFLCPEFRGFLKGIEYADSFTFNPSKWMMVHFDCTGFWVKDKYKLQQTFSVNPIYLRHANSGVATDFMHWQIPLGRRFRSVKLWFVIRSFGVKNLQAHVRHGTEMAKYFESLVRNDPSFEIPAKRHLGLVVFRLKGPNCLTENVLKEIAKAGRLFLIPATIQDKLIIRFTVTSQFTTRDDILRDWNLIRDAATLILSQHCTSQPSPRVGNLISQIRGARAWACGTSLQSVSGAGDDPVQARKIIKQPQRVGAGPMKRENGLHLETLLDPVDDCFSEEAPDATKHKLSSFLFSYLSVQTKKKTVRSLSCNSVPVSAQKPLPTEASVKNGGSSRVRIFSRFPEDMMMLKKSAFKKLIKFYSVPSFPECSSQCGLQLPCCPLQAMV,val_MD_idx007822,cephaloridine +val_WT_idx001280,val,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MASVESNPKPFSLGPYQVSEDCGFLLKEPLQELPPHYQPWMDIARHIPELVQSHELRSEIYKMPMLSSEFLQNEKELRLAHLVLSMMTMGYVWQEGEKDTVETLPCNLAVPLWNVSQSLGLPPILTHADGVLANWMKKDPEGPFSMENLELLINLPGGDSVRGFFLVTLLVEVAAVPAIKNIPVVINGVRCGDTNAVVQALENISQSIQDMTDALKLMHVYVDPSVFYGIMRIFLSGWKDNPSMPKGLIYEGVQKEPMEYSGGSAAQSSLLHCFDELLGIKHEESSSSFLNRMRDYMPPAHKQLIQDISYQPSLKSFVQQQNCGHLKQTYHLCVSKLLALRNYHITVVSRFITVPAARTRQLRKQSQDLEDETVTRAPIALEERGTGGSGIMNFLKTVRDQTKDAFIPETS,val_WT_idx001280,nadph +val_WT_idx009683,val,N[C@@H](CO)C(=O)O,MGVEKVPKYDIPTKKVDYVFIELDKMKPHEQLVQKELEAFIESVTGSGIFWKPMLLAKVPGEDMYLIVDGHHRWAGLQKLGAKRAPSVILDYFSDDVKVYTWYPAFKGDLNEVVERLKKEGLEVIEDPEAEEKAERGEIAFALVGEKSFAIPGGLEEQKKVSKVLDEMSVEGKIELIYYGLKEDAREDMAKGEIDYVFIRKAPTKEEVMELVKRGEVYSPKTTRHVLPFNPDKIDVKLEELF,val_WT_idx009683,xylitol +val_MD_idx004479,val,O=C(O)CNCP(=O)(O)O,MKRHYEAVVIGGGIIGSAIAYYLAKENKNTALFESGTMGGRTTSAAAGMLGAHAECEERDAFFDFAMHSQRLYKGLGEELYALSGVDIRQHNGGMFKLAFSEEDVLQLRQMDDLDSVSWYSKEEVLEKEPYASGDIFGASFIQDDVHVEPYFVCKAYVKAAKMLGAEIFEHTPVLHVERDGEALFIKTPSGDVWANHVVVASGVWSGMFFKQLGLNNAFLPVKGECLSVWNDDIPLTKTLHHDHCYIVPRKSGRLVVGATMKPGDWSETPDLGGLESVMKKAKTMLPAIQNMKVDRFWAGLRPGTKDGKPYIGRHPEDSRILFAAGHFRNGILLAPATGALISDLIMNKEVNQDWLHAFRIDRKEAVQI,val_MD_idx004479,l-proline +val_WT_idx003718,val,O=C(O)C1=C(/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12,MFKTTLCALLITASCSTFAAPQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWGYADIAKKQPVTQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNGITLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANSSIGLFGALAVKPSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGYREGKAVHVSPGALDAEAYGVKSTIEDMARWVQSNLKPLDINEKTLQQGIQLAQSRYWQTGDMYQGLGWEMLDWPVNPDSIINGSDNKIALAARPVKAITPPTPAVRASWVHKTGATGGFGSYVAFIPEKELGIVMLANKNYPNPARVDAAWQILNALQ,val_WT_idx003718,nadph +val_WT_idx002962,val,CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1,MESQVRGGTRWKRFAVVMVPSVAATAAIGVALAQGALAASFSVSGQSFKVTAQELNGTGFSQYGAIDQGYTLSGEKTAHPVAVSVFDTARIQKMCQSVVTPNIPLLGSVSLTLTAGDSADPEKQVNAKNLYIDVEDLGADAEFTNIDIGVAGKDISQGPGMKAGEVQKKQANPYGFAQQAEKAKLTDVKQTAWATTAGTFKLPGLKMKLQTGTHECY,val_WT_idx002962,syringaldazine +val_WT_idx007441,val,O=C([O-])CCC(=O)[O-],MSAPGAGESRLGRPAPVMEREHDRPAALDHPRAPRKPRGIPYFEKYAWLFMRFSGIALVFLALGHLFIMLMWQDGVYRIDFNYVAERWASPFWQIWDMALLWLAMIHGANGMRTIIGDYARKNVTKFWLNSLLLLATGFTLVLGSYVLVTFDANIS,val_WT_idx007441,cefotaxime +val_MD_idx009353,val,N=C(O)CC[C@H](N)C(=O)O,MTENIHKHRILILDFGSQYTQLVARRVRELGVYCELWAWDVTEAQIRDFNPSGIILSGGPESTTEENSPRAPQYVFEAGVPVFGVCYGMQTMAMQLGGHVEASNEREFGYAQVEVVNDSALVRGIEDALTADGKPLLDVWMSHGDKVTAIPSDFITVASTESCPFAIMANEEKRFYGVQFHPEVTHTRQGMRMLERFVRDICQCEALWTPAKIIDDAVARIREQVGDDKVILGLSGGVDSSVTAMLLHRAIGKNLTCVFVDNGLLRLNEAEQVLDMFGDHFGLNIVHVPAEDRFLSALAGENDPEAKRKIIGRVFVEVFDEEALKLEDVKWLAQGTIYPDVIESAASATGKAHVIKSHHNVGGLPKEMKMGLVEPLKELFKDAVRKIGLELGLPYDMLYRHPFPGPGLGVRVLGEVKKEYCDLLRRADAIFIEELRKADLYDKVSQAFTVFLPVRSVGVMGDGRKYDWVVSLRAVETIDFMTAHWAHLPYDFLGRVSNRIINEVNGISRVVYDISGKPPATIEWE,val_MD_idx009353,coenzyme a +val_MD_idx007730,val,O=C(O)CC(=O)C(=O)O,MPAYSDKVMLTFNNTVKQTTGFESGATKLKNMLRDSNELIVCPGVYDGISARVALQVGFPALYMTGAGTTASRLGMADLGIAQLSDMKDHAEMIANLDPYGPPLIADMDTGYGGPLIIDKAVKSYIRAGVAGFHIEDQIQNKRCGHLQGKKVVPAEEYYMRIRAAKAAKEAMNSDIVLIARTDALQQLGYDECIKRLKVAREMGADVGLLEGYTSKEMAAKTVKEFAPWPILLNMVENGSTPIITTKEAQEMGFRIMIFAFAALAPAYLAIQETFLRLKRDGVVGTPKNLTPKALFDVCGLKDSIVVDTTAGGGAFADGV,val_MD_idx007730,ampicillin +val_WT_idx002252,val,OCC1(O)OC[C@H](O)[C@@H](O)[C@@H]1O,MAERVLTRVHSLRERVDATLAAHRNEILLFLSRIESHGKGILKPHELLAEFDAIRQDDKNKLNEHAFEELLKSTQEAIVLPPWVALAIRLRPGVWEYIRVNVNALVVEELSVPEYLQFKEELVDGASNGNFVLELDFEPFTASFPKPTLTKSIGNGVEFLNRHLSAKMFHDKESMTPLLEFLRAHHYKGKTMMLNDRIQNSNTLQNVLRKAEEYLIMLPPETPYFEFEHKFQEIGLEKGWGDTAERVLEMVCMLLDLLEAPDSCTLEKFLGRIPMVFNVVILSPHGYFAQENVLGYPDTGGQVVYILDQVPALEREMLKRIKEQGLDIIPRILIVTRLLPDAVGTTCGQRIEKVYGAEHSHILRVPFRTEKGIVRKWISRFEVWPYMETFIEDVAKEISAELQAKPDLIIGNYSEGNLAASLLAHKLGVTQCTIAHALEKTKYPDSDIYWKKFDEKYHFSSQFTADLIAMNHTDFIITSTFQEIAGSKDTVGQYESHMAFTMPGLYRVVHGINVFDPKFNIVSPGADINLYFSYSETEKRLTAFHPEIDELLYSDVENDEHLCVLKDRTKPILFTMARLDRVKNLTGLVEWYAKNPRLRGLVNLVVVGGDRRKESKDLEEQAEMKKMYELIETHNLNGQFRWISSQMNRVRNGELYRYIADTKGAFVQPAFYEAFGLTVVEAMTCGLPTFATNHGGPAEIIVHGKSGFHIDPYHGEQAADLLADFFEKCKKDPSHWETISMGGLKRIEEKYTWQIYSESLLTLAAVYGFWKHVSKLDRLEIRRYLEMFYALKYRKMAEAVPLAAE,val_WT_idx002252,d-apiose +val_MD_idx004385,val,CC(C)C[C@H](N)C(=O)O,MRDVFEMMDRYGHEQVIFCRHPQTGLKAIIALHNTTAGPALGGCRMIPYASTDEALEDVLRLSKGMTYKCSLADVDFGGGKMVIIGDPKKDKSPELFRVIGRFVGGLNGRFYTGTDMGTNPEDMSIIYQESKSFAGLPKSYGGKGDTSIPTALGVFHGMRATARFLWGTDQLKGRVVAIQGVGKVGERLLQLLVEVGAYCKIADIDSVRCEQLKEKYGDKVQLVDVNRIHKESCDIFSPCAKGGVVNDDTIDEFRCLAIVGSANNQLVEDRHGALLQKRSICYAPDYLVNAGGLIQVADELEGFHEERVLAKTEAIYDMVLDIFHRAKNENITTCEAADRIVMERLKKLTDIRRILLEDPRNSARR,val_MD_idx004385,l-leucine +val_WT_idx003843,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,MNCKNMDTSYEIINYLTKDELDIDLSCMDKKERYKIWKRLPKCELHCHLDVCFSVDFFLNVIRKYNIQPNMSDEEIIDYYLFSKPGKSLDEFVEKALRLTDIYIDYTVVEDLAKHAVFNKYKEGVVLMEFRYSPSFMSFKHNLDKDLIHEAIVKGLNEAVALLEYKIQVGLLCTGDGGLSHERMKEAAEFCIKHKKDFVGYDHAGHEVDLKPFKDIFDNIREEGISLSVHAGEDVSIPNLNSLYTAINLLHVKRIGHGIRVSESQELIDLVKEKDILLEVCPISNVLLNNVKSMDTHPIRMLYDAGVKVSVNSDDPGMFLTNITDNYEELYTHLNFTLADFMKMNLWAVQKSFVDPDIKNKIISKYF,val_WT_idx003843,hexacyanoferrate(iii) +val_WT_idx006187,val,CC[C@@H](O)C(=O)[O-],MSLPAAFLRDAERLIPAERRFDDPTSTLAFGTDASFYRLIPKLVVRVESEDEVVGLIKLAQRERVPVTFRAAGTSLSGQAISDSVLIVLGDNWNGREIRRQGEQIRLQPGVIGAQANAWLAPFGRKIGPDPASINACKIGGIVANNASGMCCGTAQNTYHTLAGLRLVLADGTRLDSEDPASVAAFESSHAELLEALARLGRETRANTALAERIRHKYRLKNTTGLSLNALVDYDQPLDILQHLLVGSEGTLGFISAVTYDTVPDHPHKASALLVFPSVESCCRAVPVLKQQPVSAVELLDRRSLRSVQNMPGMPLWVKGLSDNACALLIESRAASQSLLHEQLQQIMASIADFPLEQQVDFSEDPAVYNQLWKIRKDTFPAVGAVRQTGTTVIIEDVTFPVEQLAEGVNRLIQLFDKHHYDEAIIFGHALEGNLHFVFTQGFNSAEEVARYQAFMDDVAQLVAVEFGGSLKAEHGTGRNMAPFVELEWGHDAYQLMWKLKRLLDPNGILNPDVVLSEDPDIHLKNLKPLPAADKIVDKCIECGFCEPVCPSKGLTLSPRQRIVMWRDIQAKQRAGIDTRELMQSYQYQGIDTCAATGLCAQRCPVGINTGELVKKLRSQAADHAKTADWLAEHFHTALSGARLTLTAANTARKLLGAPRLGRLSASLSKASKGRLPQWTPAMPQPLRPLAFGATSNDARPRVVYLAACVSRVMGPAYADREQSSLLDKTRALLEKAGYQVVFPDNADSLCCGQPFASKGYPEQAEHKRQELITALLHASRGGLDPIYCDTSPCTLRLVQDLSDTRLDLYDPVRFIRTHLLDRLEFTPQDEPVAVHVTCSTQHLGESQALIDLARRCSKQVVIPEGIHCCGFAGDKGFTTPELNAHSLRSLKDAVQYCSEGISTSRTCEIGLSSHSGIDYHGLVYLVDRVTRPRSL,val_WT_idx006187,creatine +val_WT_idx010962,val,O=[N+]([O-])c1ccc(O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1,MNLKNLIIYEAFARAYPGEKGKKFLSLEKDLERLKGMGINTVWLMPIHPTGVEGRKGTLGSPYAIRDYYEIDLLIGTKGDFKKFVKRAHELNMYVLMDMVLNHAAVDNVLVKKHPEWFLRDENGNPTRKVPDWSDVVDFDYSNGELREYMINMMRYWVEEFDVDGFRCDVAGLVPLDFWLQARKNLDPVKRLIWISETHDPYMYQAFDITYDYDGYYRFRDFIEGKNSLREYIDFLRMQDHMYPRGYIKMRFLENHDQPRVAKFLSRESLMHWIAFLFTVKGVPLVHNGQEYALKEDLDIFNEYTLPIPGEENEIFSLHRKLAHYRYKTNVFSNGEMIFIRNDQPERVISYLWRHGNRFILCVLNPLLENTSVTLDFSGIWENICIHSKNVFNDDIVRVSVKNSRAKIKVGREPLILSFVLY,val_WT_idx010962,"(r)-1,2-propanediol" +val_WT_idx000610,val,CC(=O)C(=O)[O-],MATLKEKLIAPVAEEEATVPNNKITVVGVGQVGMACAISILGKSLADELALVDVLEDKLKGEMMDLQHGSLFLQTPKIVADKDYSVTANSKIVVVTAGVRQQEGESRLNLVQRNVNVFKFIIPQIVKYSPDCIIIVVSNPVDILTYVTWKLSGLPKHRVIGSGCNLDSARFRYLMAEKLGIHPSSCHGWILGEHGDSSVAVWSGVNVAGVSLQELNPEMGTDNDSENWKEVHKMVVESAYEVIKLKGYTNWAIGLSVADLIESMLKNLSRIHPVSTMVKGMYGIENEVFLSLPCILNARGLTSVINQKLKDDEVAQLKKSADTLWDIQKDLKDL,val_WT_idx000610,nadph +val_MD_idx004882,val,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MSGADRSPNAGAAPDSAPGQAAVASAYQRFEPRAYLRNNYAPPRGDLCNPNGVGPWKLRCLAQTFATGEVSGRTLIDIGSGPTVYQLLSACSHFEDITMTDFLEVNRQELGRWLQEEPGAFNWSMYSQHACLIEGKGECWQDKERQLRARVKRVLPIDVHQPQPLGAGSPAPLPADALVSAFCLEAVSPDLASFQRALDHITTLLRPGGHLLLIGALEESWYLAGEARLTVVPVSEEEVREALVRSGYKVRDLRTYIMPAHLQTGVADVKGVFFAWAQKVGL,val_MD_idx004882,s-adenosyl-l-methionine +val_WT_idx011786,val,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12,MPTPQKHSTQSTNFEINLKHHGGKLGVTGSCHELCINSNGNKHGILIDCGLFQGKDAKDKHGNDKKLDIEFPISHLKALILTHTHIDHIGRLPWLLTKGFKQPIYCTPATAELVPLMLDDGLKLQLGLNKGQRERVLELIRKQIKPIPYNQWHRIKLTSTMVPSHSKSSCSSLKAKRPESLNLLLRFQPAGHILGSAYVEIKLPNDEIVVFSGDLGPSNTPLLPDPISPKRADLLVIESTYGNKLHDSVETRAKRLQEIIERSLQDGGAIIIPAFSVGRTQELLFDIEHLIHHNKIDSKIPIILDSPLANKVTKQYRRFKKLWSKEAKTKLNNQRHPLNFEQCITIESHKEHMQIVNRLKSTAKPCIIVAASGMCAGGRVMNYLEALLPDKRTDIILAGYQAHGTLGRDLQNQRSTVWIDNQPVDVNAQIHTMSGYSAHADQADLIKFVDGIEEGRKEVVVVHGEDNVREEFERVLEARNYTLR,val_WT_idx011786,vitamin d3 +val_WT_idx009118,val,O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1,MEEVKLLGAWPSPFSYRVTWALKLKGVSYEFVEENLSNKSVWLLQYNPVHKKIPVLIHGGKPIAESTIILEYIEETWPQNPLLPEDPYERAMARFWIKFGEDKNPTFFAFFQTVGEEQEKAAKESKELLGIIEELGLGDKKFFGGDKVGLTDVAFGWIAGWLQPMEEAVGVKLLEPDSFPRLHLWTQNFKEVAVIKENLPDYDEMLAYFKSLRQMFMALAKS,val_WT_idx009118,cis-3-octenoyl-coa +val_MD_idx005709,val,CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O,MMLSATQPLSEKLPAHGCRHVAIIMDGNGRWAKKQGKIRAFGHKAGAKSVRRAVSFAANNGIEALTLYAFSSENWNRPAQEVSALMELFVWALDSEVKSLHRHNVRLRIIGDTSRFNSRLQERIRKSEALTAGNTGLTLNIAANYGGRWDIVQGVRQLAEKVQQGNLQPDQIDEEMLNQHVCMHELAPVDLVIRTGGEARISNFLLWQIAYAALYFTDVLWPDFDEQDFEGALNAFANRERRFGGTEPGDETA,val_MD_idx005709,atp +val_WT_idx009740,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MASSTGEKGLIVSFGEMLIDFVPTVSGVSLSESPGFLKAPGGAPANVAIAVSRLGGRAAFVGKLGDDDFGHMLAGILRKNGVDDQGINFDEGARTALAFVTLRSDGEREFMFYRNPSADMLLRPDELNLELIRSAKVFHYGSISLITEPCRSAHMKAMEVAKEAGALLSYDPNLREPLWPSPEEARTQIMSIWDKADIIKVSDVELEFLTENKTMDDKTAMSLWHPNLKLLLVTLGEKGCTYFTKKFHGSVETFHVDAVDTTGAGDSFVGALLQQIVDDQSVLEDEARLRKVLRFANACGAITTTKKGAIPALPTDIEALSFLKDQKKRQTNLKFSKWCCTASPC,val_WT_idx009740,deoxycholic acid +val_MD_idx003304,val,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIGRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ,val_MD_idx003304,quercetin +val_MD_idx003505,val,OO,MPGPVARLAPQAVLTPPSAASLFLVLVAGDSDDDRATVCDVISGIDGPLKAVGFRELAGSLSCVVGVGAQFWDRVSASSKPAHLHPFVPLSGPVHSAPSTPGDLLFHIKAARKDLCFELGRQIVSALGSAATVVDEVHGFRYFDSRDLLGFVDGTENPTDDDAADSALIGDEDPDFRGGSYVIVQKYLHDMSAWNTLSTEEQERVIGRTKLENVELDDDAQPSNSHVTLNTIVDDDGVEHDILRDAMAFGSLGEAEYGTYFIGYAKDPAVTELMLRRMFLGEPPGNYDRVLDFSTAATGTLFFVPSRDVLESLGDEPAGAESAPEDPVEPAAAGPYDLSLKIGGLKGVSQ,val_MD_idx003505,nadh +val_MD_idx005097,val,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CC(=O)O,MLVLVAPGQGAQTPGFLTDWLALPGAADRVAAWSDAIGLDLAHFGTKADADEIRDTSVAQPLLVAAGILSAAALGTQTSVADATGPGFTPGAVAGHSVGEITAAVFAGVLDDTAALSLVRRRGLAMAEAAAVTETGMSALLGGDPEVSVAHLERLGLTPANVNGAGQIVAAGTMEQLAALNEDKPEGVRKVVPLKVAGASHTRHMAPAVDKLAEAAKALTPADPKVTYVSNKDGRAVASGTEVLDRLVGQVANPVRWDLCMETFKELGVTAIIEVCPGGTLTGLAKRALPGVKTLALKTPDDLDAARELVAEHTQA,val_MD_idx005097,acetyl phosphate +val_WT_idx013682,val,N[C@@H](Cc1cccc(Br)c1)C(=O)O,MSIVNESGSQPVVSRDETLSQIERTSFHISSGKDISLEEIARAARDHQPVTLHDEVVNRVTRSRSILESMVSDERVIYGVNTSMGGFVNYIVPIAKASELQNNLINAVATNVGKYFDDTTVRATMLARIVSLSRGNSAISIVNFKKLIEIYNQGIVPCIPEKGSLGTSGDLGPLAAIALVCTGQWKARYQGEQMSGAMALEKAGISPMELSFKEGLALINGTSAMVGLGVLLYDEVKRLFDTYLTVTSLSIEGLHGKTKPFEPAVHRMKPHQGQLEVATTIWETLADSSLAVNEHEVEKLIAEEMDGLVKASNHQIEDAYSIRCTPQILGPVADTLKNIKQTLTNELNSSNDNPLIDQTTEEVFHNGHFHGQYVSMAMDHLNIALVTMMNLANRRIDRFMDKSNSNGLPPFLCAENAGLRLGLMGGQFMTASITAESRASCMPMSIQSLSTTGDFQDIVSFGLVAARRVREQLKNLKYVFSFELLCACQAVDIRGTAGLSKRTRALYDKTRTLVPYLEEDKTISDYIESIAQTVLTKNSDI,val_WT_idx013682,sucrose +val_WT_idx002099,val,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MGGGGDGELSPAEARLAMMELANMISVPMALTAVIRLGVPAKLWAGGANAPLAAADLLPAGHPDPSVLERLLRLLASRGVFSEHTGSSSPSPRRFSLTAVGRTLVPGGGGSPSGSGASYADYVLQHHQDALVRAWPLLHEAVLDPSGPEPFARANAGVPAYAYYGKDREANEVMLRAMTGVSEPFMEALLEGYGDGGFEGVSTLVDVGGSSGACLEMIMRRVRTIRDGVNFDLPDVVAAAPPIPGVRHVGGDMFKSIPSGDAIFMKWVLTTWTNEECTAILSNCHKALPGGGKVIACEPVVPDTTDGSTRTRALLENDIFVMATYRTQGRERSEEEFRHLGLAAGFASFRAIYLDPFYAVLEYTK,val_WT_idx002099,isocitrate +val_WT_idx010460,val,CCCCCCC1CCCC(=O)O1,MVRISIAGGNEIDPGSMGLTLFHEHLRLITEVVRWNWPHLYNEDEELKRAIDAVNAAKKYGVKTIIDLTVAGIGCDVRFNEKVAKATGVNIIMGTGFYTYTEIPFYFKNRGIDSLVDAFVHDITIGIQGTNTRAAFVKAVIDSSGLTKDVEMAIRAAAKAHIKTDVPIITHSFVGNKSSLDLIRIFKEEGVDLARTVIGHVGDTDDISFIEQILREGAFIGLDRFGLDIYLPLDKRVKTAIELIKRGWIDQLLLSHDYCPTIDWYPPEVVRSTVPDWTMTLIFEKVIPRMRSEGITEEQINRVLIDNPRRLFTGR,val_WT_idx010460,nadph +val_MD_idx007226,val,Cc1cc(=O)oc2cc(N=C(O)C(Cc3ccccc3)N=C(O)C(C)N=C(O)C(C)N)ccc12,MGLQACLLGLFALILSGKCSYSPEPDQRRTLPPGWVSLGRADPEEELSLTFALRQQNVERLSELVQAVSDPSSPQYGKYLTLENVADLVRPSPLTLHTVQKWLLAAGAQKCHSVITQDFLTCWLSIRQAELLLPGAEFHHYVGGPTETHVVRSPHPYQLPQALAPHVDFVGGLHRFPPTSSLRQRPEPQVTGTVGLHLGVTPSVIRKRYNLTSQDVGSGTSNNSQACAQFLEQYFHDSDLAQFMRLFGGNFAHQASVARVVGQQGRGRAGIEASLDVQYLMSAGANISTWVYSSPGRHEGQEPFLQWLMLLSNESALPHVHTVSYGADEDSLSSAYIQRVNTELMKAAARGLTLLFASGDSGAGCWSVSGRHQFRPTFPASSPYVTTVGGTSFQEPFLITNEIVDYISGGGFSNVFPRPSYQEEAVTKFLSSSPHLPPSSYFNASGRAYPDVAALSDGYWVVSNRVPIPWVSGTSASTPVFGGILSLINEHRILSGRPPLGFLNPRLYQQHGAGLFDVTRGCHESCLDEEVEGQGFCSGPGWDPVTGWGTPNFPALLKTLLNP,val_MD_idx007226,co2+ +val_MD_idx004670,val,N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2,MIVSFMVAMDENRVIGKDNNLPWRLPSELQYVKKTTMGHPLIMGRKNYEAIGRPLPGRRNIIVTRNEGYHVEGCEVAHSVEEVFELCKNEEEIFIIGGAQIYDLFLPYVDKLYITKIHHAFEGDTFFPEMDMTNWKEVFVEKGLTDEKNPYTYYYHVYEKQQ,val_MD_idx004670,nadh +val_MD_idx007931,val,C=C(OP(=O)(O)O)C(=O)O,MSPSKMNATVGSTSEVEQKIRQELALSDEVTTIRRNAPAAVLYEDGLKENKTVISSSGALIAYSGVKTGRSPKDKRIVEEPTSKDEIWWGPVNKPCSERTWSINRERAADYLRTRDHIYIVDAFAGWDPKYRIKVRVVCARAYHALFMTNMLIRPTEEELAHFGEPDFTVWNAGQFPANLHTQDMSSKSTIEINFKAMEMIILGTEYAGEMKKGIFTVMFYLMPVHHNVLTLHSSANQGIQNGDVTLFFGLSGTGKTTLSADPHRLLIGDDQHCWSDHGVFNIEGGCYAKCINLSAEKEPEIFDAIKFGSVLENVIYDEKSHVVDYDDSSITENTRCAYPIDYIPSAKIPCLADSHPKNIILLTCDASGVLPPVSKLTPEQVMYHFISGYTSKMAGTEQGVTEPEPTFSSCFGQPFLALHPIRYATMLATKMSQHKANAYLINTGWTGSSYVSGGKRCPLKYTRAILDSIHDGSLANETYETLPIFNLQVPTKVNGVPAELLNPAKNWSQGESKYRGAVTNLANLFVQNFKIYQDRATPDVLAAGPQFE,val_MD_idx007931,hydroxyatrazine +val_WT_idx002095,val,NCCCCN,MEVLSSTHTNGSSLLKNGVITMNGHHNGNSDHRNGGTTVHENGRKLLGNSNSIKPGWFSEFSALWPGEAFSLKIEKLLFQGKSDYQDVMLFESATYGKVLTLDGAIQHTENGGFPYTEMIVHLPLGSIPNPKKVLIIGGGIGFTLFEVLRYPTVEKIDIVEIDDVVVDVSRKFFPYLAANFNDPRVTLVLGDGAAFVKAAQAGYYDAIIVDSSDPIGPAKDLFERPFFEAVAKALRPGGVVCTQAESIWLHMHIIKQIIANCRQVFKGSVNYAWTTVPTYPTGVIGYMLCSTEGPEVDFKNPVNPIDKDETHANSKLGPLKFYNTDIHKAAFILPSFARSMIES,val_WT_idx002095,isocitrate +val_MD_idx007169,val,OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,MEKRKIILDCDPGHDDAIAIMMAAKHPAIDLLGITIVAGNQTLDKTLINGLNVCQKLEINVPVYAGMPQPIMRQQIVADNIHGETGLDGPVFEPLTRQAESTHAVKYIIDTLMASDGDITLVPVGPLSNIAVAMRMQPAILPKIREIVLMGGAYGTGNFTPSAEFNIFADPEAARVVFTSGVPLVMMGLDLTNQTVCTPDVIARMERAGGPAGELFSDIMNFFLKTYFENYGLAGGPVHDATCIGYLINPDGIKTQEMYVEVDVNSGPCYGRTVCDELGVLGKPANTKVGITIDTDWFWGLVEECVRGYIKTH,val_MD_idx007169,angiotensin i +val_WT_idx011568,val,N=C(O)CC[C@H](N)C(=O)O,MAQNLPTIALLATGGTIAGSGASASSDSYKSGELGIKELLKAIPSLNKIARIQGEQVSNIGSQDMNEEIWFKLAKRAQELLDDSRIQGVVITHGTDTLEESAYFLNLVLRSTKPVVLVGAMRNAASLSADGALNLYNALSVALNEKSANKGVLVVMDDTIFSAREVVKTHTTHTSTFKALNSGAIGSVYYGKVRYYMQPLRKHTTESEFSILELKTPLPKVDIIYTHASMTSDLFQASLKSHAKGVVIAGVGNGNVSAGFLKTMQEAGQMGVVIVRSSRVGSGEITSGEIDDKTFITSDNLNPQKARVLLQLALTKTNDKAKIQEMFEEY,val_WT_idx011568,myo-inositol +val_WT_idx003571,val,CC(C)(O/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12)c1csc(=N)[nH]1)C(=O)[O-],QPANAKANIQQQLSELEKNSGGRLGVALIDTADNSQILYRGDERFPMCSTSKVMAVSALLKQSETDKNLLAKRMEIKQSDLVNYNPIAEKHLDTGMTLAEFSAATIQYSDNTAMNKILEHLGGPAKVTEFARTIGDKTFRLDRTEPTLNTAIPGDKRDTTSPQAMAISLQNLTLGKALAEPQRAQLVEWMKGNTTGGASIRAGLPTTWVVGDKTGSGDYGTTNDIAVIWPANHAPLVLVTYFTQPQQNAEARKDVLAAAAKIVTAGL,val_WT_idx003571,melatonin +val_WT_idx013767,val,O=C([O-])/C=C\C(Cl)=C/C(=O)[O-],MTTTITEMSATIVDLPSRRPHKFAATTMHHQSIVLVRVRDSDGGEGIGEAVTPGGPWWGGESVETIKTIIDQYLAPVIIGRDPSTIGVASQSMDGLVFGNSVAKAAIETALWTSAERRSRIPVSDLLGGLRRKRIPITWAFSAGSASDLIDEAAQKLDVGHRSFKFKMGAEPADTDSRRVLDVLECIPDECAVIVDPNGRWSELEAHRWLPILADAGVTVAEQPIARWNTDGLARLRDKLSIPIMADESVTTVQQAIALADAGAVSAFAIKIPKSGGLSRAREIAAIAEASGLACFGAATPESSVMGAISAQLYGTMPDLSVGCELFGPGLLIDEVVTEPLKYDRGELLIPTGPGSGVNLDEERLRKYSRD,val_WT_idx013767,l-mannose +val_WT_idx002348,val,Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1,MKIYTKNGDKGQTRIIGKQILYKNDPRVAAYGEVDELNSWVGYTKSLINSHTQVLSNELEEIQQLLFDCGHDLATPADDERHSFKFKQEQPTVWLEEKIDNYTQVVPAVKKFILPGGTQLASALHVARTITRRAERQIVQLMREEQINQDVLIFINRLSDYFFAAARYANYLEQQPDMLYRNSKDVFR,val_WT_idx002348,"5beta-androstane-3,17-dione" +val_MD_idx000796,val,CC(C)[C@H](N)C(=O)O,MTDVTGAPADVLHTLFHSDQGGHEQVVLCQDRASGLKAVIALHSTALGPALGGTRFYPYANEAEAVADALNLARGMSYKNAMAGLEHGGGKAVIIGDPEQIKSEELLLAYGRFVASLGGRYVTACDVGTYVADMDVVARECRWTTGRSPENGGAGDSSVLTSFGVYQGMRAAAQHLWGDPTLRDRTVGIAGVGKVGHHLVEHLLAEGAHVVVTDVRKDVVRSLTERHPSVVAVADTDALIRVENLDIYAPCALGGALNDETVPVLTAKVVCGAANNQLAHPGVEKDLADRGILYAPDYVVNAGGLIQVADELHGFDFDRCKAKAAKIYDTTLAIFARAKEDGIPPAAAADRIAEQRMAEARARR,val_MD_idx000796,3alpha-hydroxy-5alpha-pregnan-20-one +val_WT_idx004647,val,C[C@H](N)C(=O)O,MNTQQLAKLRSIVPEMRRVRHIHFVGIGGAGMGGIAEVLANEGYQISGSDLAPNPVTQQLMNLGATIYFNHRPENVRDASVVVVSSAISADNPEIVAAHEARIPVIRRAEMLAELMRFRHGIAIAGTHGKTTTTAMVSSIYAEAGLDPTFVNGGLVKAAGVHARLGHGRYLIAEADESDASFLHLQPMVAIVTNIEADHMDTYQGDFENLKQTFINFLHNLPFYGRAVMCVDDPVIRELLPRVGRQTTTYGFSEDADVRVEDYQQIGPQGHFTLLRQDKEPMRVTLNAPGRHNALNAAAAVAVATEEGIDDEAILRALESFQGTGRRFDFLGEFPLEPVNGKSGTAMLVDDYGHHPTEVDATIKAARAGWPDKNLVMLFQPHRFTRTRDLYDDFANVLTQVDTLLMLEVYPAGEAPIPGADSRSLCRTIRGRGKIDPILVPDPARVAEMLAPVLTGNDLILVQGAGNIGKIARSLAEIKLKPQTPEEEQHD,val_WT_idx004647,1-nitrobutane +val_WT_idx007808,val,NCCCNCCCCNCCCN,MQSCESSGDSADDPLSRGLRRRGQPRVVVIGAGLAGLAAAKALLEQGFTDVTVLEASSHIGGRVQSVKLGHATFELGATWIHGSHGNPIYHLAEANGLLEETTDGERSVGRISLYSKNGVACYLTNHGRRIPKDVVEEFSDLYNEVYNLTQEFFRHDKPVNAESQNSVGVFTREEVRNRIRNDPDDPEATKRLKLAMIQQYLKVESCESSSHSMDEVSLSAFGEWTEIPGAHHIIPSGFMRVVELLAEGIPAHVIQLGKPVRCIHWDQASARPRGPEIEPRGEGDHNHDTGEGGQGGEEPRGGRWDEDEQWSVVVECEDCELIPADHVIVTVSLGVLKRQYTSFFRPGLPTEKVAAIHRLGIGTTDKIFLEFEEPFWGPECNSLQFVWEDEAESHTLTYPPELWYRKICGFDVLYPPERYGHVLSGWICGEEALVMEKCDDEAVAEICTEMLRQFTGNPNIPKPRRILRSAWGSNPYFRGSYSYTQVGSSGADVEKLAKPLPYTESSKTAPMQVLFSGEATHRKYYSTTHGALLSGQREAARLIEMYRDLFQQGT,val_WT_idx007808,ampicillin +val_WT_idx010753,val,N[C@H](COP(=O)(O)O)Cc1cnc[nH]1,MSHDDLMLALALADRADELTRVRFGALDLRIDTKPDLTPVTDADRAVESDVRQTLGRDRPGDGVLGEEFGGSTTFTGRQWIVDPIDGTKNFVRGVPVWASLIALLEDGVPSVGVVSAPALQRRWWAARGRGAFASVDGARPHRLSVSSVAELHSASLSFSSLSGWARPGLRERFIGLTDTVWRVRAYGDFLSYCLVAEGAVDIAAEPQVSVWDLAALDIVVREAGGRLTSLDGVAGPHGGSAVATNGLLHDEVLTRLNAG,val_WT_idx010753,ethylene glycol +val_MD_idx009191,val,C[C@H](N)C(=O)O,MKLLEQIEKWAAETPDQTAFVWRDAKITYKQLKEDSDALAHWISSEYPDDRSPIMVYGHMQPEMIINFLGCVKAGHAYIPVDLSIPADRVQRIAENSGAKLLLSATAVTVTDLPVRIVSEDNLKDIFFTHKGNTPNPEHAVKGDENFYIIYTSGSTGNPKGVQITYNCLVSFTKWAVEDFNLQTGQVFLNQAPFSFDLSVMDIYPSLVTGGTLWAIDKDMIARPKDLFASLEQSDIQVWTSTPSFAEMCLMEASFSESMLPNMKTFLFAGEVLPNEVARKLIERFPKATIMNTYGPTEATVAVTGIHVTEEVLDQYKSLPVGYCKSDCRLLIMKEDGTIAPDGEKGEIVIVGPSVSVGYLGSPELTEKAFTMIDGERAYKTGDAGYVENGLLFYNGRLDFQIKLHGYRMELEEIEHHLRACSYVEGAVIVPIKKGEKYDYLLAVVVPGEHSFEKEFKLTSAIKKELNERLPNYMIPRKFMYQSSIPMTPNGKVDRKKLLSEVTA,val_MD_idx009191,"cis,cis-muconate" +val_WT_idx001189,val,OO,MHSPSSTSFTWILITLGCLAFYASLSDAQLTPTFYDTSCPNVSNIVRDIIINELRSDPRITASILRLHFHDCFVNGCDASILLDNTTSFLTEKDALGNANSARGFPTVDRIKAAVERACPRTVSCADVLTIAAQQSVNLAGGPSWRVPLGRRDSLQAFLDLANANLPAPFFTLPQLKDAFAKVGLDRPSDLVALSGGHTFGKNQCRFIMDRLYNFSNTGLPDPTLNTTYLQTLRQQCPLNGNQSVLVDFDLRTPTVFDNKYYVNLKEQKGLIQSDQELFSSPNATDTIPLVRSFADGTQKFFNAFVEAMNRMGNITPLTGTQGEIRLNCRVVNSNSLLHDIVEVVDFVSSM,val_WT_idx001189,nad+ +val_WT_idx008266,val,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MDHQVSLPQSTTTGLSFKVHRQQRELVTPAKPTPRELKPLSDIDDQQGLRFQIPVIFFYRPNLSSDLDPVQVIKKALADALVYYYPFAGRLRELSNRKLAVDCTGEGVLFIEAEADVALAELEEADALLPPFPFLEELLFDVEGSSDVLNTPLLLVQVTRLKCCGFIFALRFNHTMTDGAGLSLFLKSLCELACGLHAPSVPPVWNRHLLTVSASEARVTHTHREYDDQVGIDVVATGHPLVSRSFFFRAEEISAIRKLLPPDLHNTSFEALSSFLWRCRTIALNPDPNTEMRLTCIINSRSKLRNPPLEPGYYGNVFVIPAAIATARDLIEKPLEFALRLIQETKSSVTEDYVRSVTALMATRGRPMFVASGNYIISDLRHFDLGKIDFGPWGKPVYGGTAKAGIALFPGVSFYVPFKNKKGETGTVVAISLPVRAMETFVAELNGVLNVSKG,val_WT_idx008266,glycerone phosphate +val_MD_idx001773,val,CC(O)=N[C@@H]1[C@@H](O)C[C@](Oc2ccc3c(C)cc(=O)oc3c2)(C(=O)O)O[C@H]1C(O)[C@H](O)CO,MTANPYLRRLPRRRAVSFLLAPALAAATVAGASPAQAIAGAPVPPGGEPLYTEQDLAVNGREGFPNYRIPALTVTPDGDLLASYDGRPTGIDAPGPNSILQRRSTDGGRTWGEQQVVSAGQTTAPIKGFSDPSYLVDRETGTIFNFHVYSQRQGFAGSRPGTDPADPNVLHANVATSTDGGLTWSHRTITADITPDPGWRSRFAASGEGIQLRYGPHAGRLIQQYTIINAAGAFQAVSVYSDDHGRTWRAGEAVGVGMDCNKTVELSDGRVLLNSRDSARSGYRKVAVSTDGGHSYGPVTIDRDLPDPTNNASIIRAFPDAPAGSARAKVLLFSNAASQTSRSQGTIRMSCDDGQTWPVSKVFQPGSMSYSTLTALPDGTYGLLYEPGTGIRYANFNLAWLGGICAPFTIPDVALEPGQQVTVPVAVTNQSGIAVPKPSLQLDASPDWQVQGSVEPLMPGRQAKGQVTITVPAGTTPGRYRVGATLRTSAGNASTTFTVTVGLLDQARMSIADVDSEETAREDGRASNVIDGNPSTFWHTEWSRADAPGYPHRISLDLGGTHTISGLQYTRRQNSANEQVADYEIYTSLNGTTWDGPVASGRFTTSLAPQRAVFPARDARYIRLVALSEQTGHKYAAVAELEVEGQR,val_MD_idx001773,20alpha-hydroxy-5beta-pregnan-3-one +val_MD_idx001534,val,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MTAIAPVITIDGPSGAGKGTLCKAMAEALQWHLLDSGAIYRVLALAALHHHVDVASEDALVPLASHLDVRFVSTNGNLEVILEGEDVSGEIRTQEVANAASQVAAFPRVREALLRRQRAFRELPGLIADGRDMGTVVFPDAPVKIFLDASSEERAHRRMLQLQEKGFSVNFERLLAEIKERDDRDRNMAVAPLVPAADALVLDSTTLSIEQVIEKALQYARQKLALA,val_MD_idx001534,nad+ +val_MD_idx005932,val,Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O,MAEAASCARKGTKYAEGTQPFTVLIEGNIGSGKTTYLNHFEKYKNDICLLTEPVEKWRNVNGVNLLELMYKDPKKWAMPFQSYMTLTMLQSHTAPTNKKLKIMERSIFSARYCFVENMRRNGSLEQGMYNTLEEWYKFIEESIHVQADLIIYLRTSPEVAYERIRQRARSEESCVPLKYLQELHELHEDWLIHQRRPQSCKVLVLDADLNLENIGTEYQRSESSIFDAISSNQQPSPVLVSPSKRQRVAR,val_MD_idx005932,atp +val_WT_idx005041,val,COc1cc(/C=C/C=O)cc(OC)c1O,MGSLETERKTTGWAARDPSGFLSPYTYSLRNTGPEDVFIKVLFCGICHTDIHQAKNDLGMSNYPMVPGHEVVGEVLEIGSDVTKFAAGEIVGVGCLVGCCRSCRPCNTDREQYCPKKIWSYNDVYTDGNSTQGGFAGSMVVDQKFVVKIPDGMAAEQVAPLLCAGITVYSPLNHFGLTGSGLRGGVLGLGGVGHMGVKIAKAMGHHVTVISSSDKKKVEALEHLGADEYLVSSDAEGMLKAAESLDYIIDTVPVFHPLEPYLSLLTLDGKLILTGVINTPLQFLTPLLMLGRKEITGSFIGSMKETEEMLAFCKEKDLTSMIEVVKMDYVNTALERLEKNDVRYRFVVDVAGSKLDP,val_WT_idx005041,nad+ +val_WT_idx005809,val,O=C1C=Cc2ccccc2C1=O,MNGRIMLVEGKNGIVTGAAGGIGRASAVAFAREGANVVIGDLQARLEDLEETARQVKKAGGEARVLVMDVTALADQEHAVRTVIENFGTLDFAHNNAGIELQKTALETTEEEWDRVHDVNLKGVFLGMKAQLRAMIDNGGGSIVNTASAAGILGLPGYSGYASSKHGVVGLTKSVAVEAADTGVRINAVCPASIATPMLLSLPAEEQETLLSWQAIKRLGKPDEVAQAVVWLASDRASFITGVSLPVDAGYSAF,val_WT_idx005809,"fructose 1,6-bisphosphate" +val_WT_idx004450,val,O=C(O)C(COP(=O)(O)O)OP(=O)(O)O,MPKLVLVRHGQSEWNEKNLFTGWVDVKLSAKGQQEAARAGELLKEKKVYPDVLYTSKLSRAIQTANIALEKADRLWIPVNRSWRLNERHYGDLQGKDKAETLKKFGEEKFNTYRRSFDVPPPPIDASSPFSQKGDERYKYVDPNVLPETESLALVIDRLLPYWQDVIAKDLLSGKTVMIAAHGNSLRGLVKHLEGISDADIAKLNIPTGIPLVFELDENLKPSKPSYYLDPEAAAAGAAAVANQGKK,val_WT_idx004450,d-phenylalanine +val_MD_idx006544,val,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MVFPAKRFCLVPSMEGVRWAFSCGTWLPSRAEWLLAVRSIQPEEKERIGQFVFARDAKAAMAGRLMIRKLVAEKLNIPWNHIRLQRTAKGKPVLAKDSSNPYPNFNFNISHQGDYAVLAAEPELQVGIAIMKTSFPGRGSIPEFFHIMKRKFTNKEWETIRSFKDEWTQLDMFYRNWALKESFIKAIGVGLGFELQRLEFDLSPLNLDIGQVYKETRLFLDGEEEKEWAFEESKIDEHHFVAVALRKPDGSRHQDVPSQDDSKPTQRQFTILNFNDLMSSAVPMTPEDPSFWDCFCFTEEIPIRNGTKS,val_MD_idx006544,trioleoylglycerol +val_WT_idx007740,val,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MVVLVICGGGNGAHVLAGIASSNPNADVRVLTLYADEAERWTKAMEGNDFVVTVNNQDKSQTILKNKPRLVTKDPALAANKADMIVFTVPAFAHRQYLDALKPHIRPGTVLVGLPGQSGFEFEVWTAWGDLAKQCSIMSFESLPWACRFTEFGRAATVIGTKENLAGAAWYGSVPPKADPTLVLQGCLGPHPVLLTRGALLGITLMATNGYIHPSILFGRWHKWDGNPVNEPPLFYNGLDEFSAQTMSSVSDEILAVASSLMKQRPQVDLTNVAHIWQWYLRVYADDIGDKTSLFTTIRTNAAYSGLTHPTTKTDDGKFVPDFKHRYLMEDIPFGLLVSKGIAEVAGVPTPTIDSVISWAQQKMGKEYIVNGKLAGKDVSSTRCPQRYGLTTVDAILGL,val_WT_idx007740,penicillin g +val_MD_idx000962,val,N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21,MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHINDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV,val_MD_idx000962,nadph +val_WT_idx011456,val,N[C@@H](CC(=O)O)C(O)=N[C@@H](Cc1ccccc1)C(=O)O,MTEAMKITLSTQPADARWGDKATYSINNDGITLHLNGKDDLGLIQRAARKIDGLGIKQVALTGEGWDTERCWAFWAGYKGPKGVRTVMWPDLDDAQRQELDNRLTIIDWVRDTINAPAEELGPEQLAQRAVDLLCSVACDSVTYRITKGEDLREQNYMGLHTVGRGSERPPVLLALDYNPTGDKDAPVYACLVGKGITFDSGGYSIKQSAFMDSMKSDMGGAATVTGALAFAITRGLNKRVKLFLCCADNLISGNAFKLGDIIRYRNGKNVEVMNTDAEGRLVLADGLIDASAQHPQLIIDMATLTGAAKTALGNDYHALFSFDDTLAGRLLTSAAQENEPFWRLPLAEFHRNQLPSNFAELNNTGSAAYPAGASTAAGFLSHFVENYREGWLHIDCSATYRKAPVEQWAAGATGLGVRTIANLLTA,val_WT_idx011456,3-methylcatechol +val_MD_idx005647,val,O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1,MAQPIVFYDIPSNERIKHSPWAPNTWKIRYALNYKGLKYKTEWVEYPDIAGVVQKLGGKPTEKTPDGRDHYTLPVIYDPNTKKVVEDSAAIAKYLDETYPDTPKLFPAGTDAFQAAFLDFAWPVLGFPVFMLVILDTANSLLPRSHDYFRSTREQKFGKKLEELATEEEWAKVEAGLAKLKGYLDANGKGNDLLLMGAQGGITYSDIQIASFFVWAKIIWGEGSEKWKRLISLHDGKWAQFYAQFTKFEQVDV,val_MD_idx005647,atp +val_WT_idx011559,val,N=C(O)C[C@H](N)C(=O)O,MKILLIGMGGTIASVKGENGYEASLSVKEVLDIAGIKDCEDCDFLDLKNVDSTLIQPEDWVDLAETLYKNVKKYDGIIVTHGTDTLAYTSSMISFMLRNPPIPIVFTGSMIPATEENSDAPLNLQTAIKFATSGIRGVYVAFNGKVMLGVRTSKVRTMSRDAFESINYPIIAELRGEDLVVNFIPKFNNGEVTLDLRHDPKVLVIKLIPGLSGDIFRAAVELGYRGIVIEGYGAGGIPYRGSDLLQTIEELSKEIPIVMTTQAMYDGVDLTRYKVGRLALRAGVIPAGDMTKEATVTKLMWILGHTNNVEEIKVLMRKNLVGELRD,val_WT_idx011559,2-oxoglutarate +val_MD_idx002613,val,O=C1C(=O)c2ccccc2-c2ccccc21,MSSGIHVALVTGGNKGIGLAIVRDLCRLFSGDVVLTARDVTRGQAAVQQLQAEGLSPRFHQLDIDDLQSIRALRDFLRKEYGGLDVLVNNAGIAFKVADPTPFHIQAEVTMKTNFFGTRDVCTELLPLIKPQGRVVNVSSIMSVRALKSCSPELQQKFRSETITEEELVGLMNKFVEDTKKGVHQKEGWPSSAYGVTKIGVTVLSRIHARKLSEQRKGDKILLNACSPGWVRTDMAGPKATKSPEEGAETPVYLALLPPDAEGPHGQFVSEKRVEQW,val_MD_idx002613,o2 +val_WT_idx014047,val,O=C(O)c1cccc([O-])c1O,MTTDFTPWPEALAAQYRQLGYWQDKTLLDYLQQSAERTPNALALVGDNQQWRYQAMLERIEQLAAGFTELGLGCGDNVVLQLGNVAEFYLCFFALLRQGIRPILALPAHRLAEIRYFCQHSQAKAYLIDGAQRPFDYQALAQELLACCPTLQTVIVRGQTRVTDPKFIELASCYSASSCQANADPNQIAFFQLSGGTTDTPKLIPRTHNDYAYSVTASVEICRFDQHTRYLCVLPAAHNFPLSSPGALGVFWAGGCVVLSQDASPQHAFKLIEQHKITVTALVPPLALLWMDHAEKSTYDLSSLHFVQVGGAKFSEAAARRLPKALGCQLQQVFGMAEGLVNYTRLDDSAELIATTQGRPISAHDQLLVVDEQGQPVASGEEGYLLTQGPYTIRGYYRADQHNQRAFNAQGFYITGDKVKLSSEGYVIVTGRAKDQINRGGEKIAAEEVENQLLHHPAVHDAALIAISDEYLGERSCAVIVLKPEQSVNTIQLKRFLHQAGLADYKIPDQIQFIDQLPKTSVGKIDKNALRRRFDTLGLALMS,val_WT_idx014047,5'-methylthioadenosine +val_MD_idx003469,val,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,MDRRRFLVGLLGLGLARGQGLRVEEVVGGLEVPWALAFLPDGGMLIAERPGRIRLFREGRLSTYAELPVYHRGESGLLGLALHPRFPEAPYVYAYRTVAEGGLRNQVVRLRHLGERGVLDRVVLDGIPARPHGLHSGGRIAFGPDGMLYVTTGEVKERELAQDLASLGGKILRLTPEGEPAPGNPFLGRRGARPEVYSLGHRNPQGLAWHPKTGELFSSEHGPSGEQGYGHDEVNLIVPGGNYGWPRVVGRGNDPRYRDPLYFWPQGFPPGNLAFFRGDLYVAGLRGQALLRLVLEGERGRWRVLRVETALSGFGRLREVQVGPDGALYVTTSNRDGRGQVRPGDDRVLRLL,val_MD_idx003469,1-nitrohexane +val_WT_idx000875,val,C[C@]12CCC(O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,MSSKLHCVKLNDGHFIPALGFGTYKPKEVPKSKSLEAAHLAIDVGYRHIDTASAYQVEEEIGQAIQSKIKAGVVKREDMFITTKLWCSCFRTEMVRPALEKSLKNLQLDYVDLFLIHYPVPIKSSVDESPLDEKGKFLLDTVDFCDTWEMLEKCKDAGLVKSIGVSNFNHKQLERLLNKPGLKYKPVCNQVECHLYLNQSKLLDYCKSKDIVLVAYGALGTQRYKEWVDQNSPVLLDDPILCDVAKKNKRSPALIALRYLFQRGVVPLAQSFKENEMRENLQVFEFQLSPEDMKTLDGLNKNFRYLSAEFLADHPEYPFSEEY,val_WT_idx000875,nadph +val_WT_idx010625,val,CCCCCCCC(O)=N[C@H]1CCOC1=O,MTVKKLYFIPAGRCMLDHSSVNSALTPGKLLNLPVWCYLLETEEGPILVDTGMPESAVNNEGLFNGTFVEGQILPKMTEEDRIVNILKRVGYEPDDLLYIISSHLHFDHAGGNGAFTNTPIIVQRTEYEAALHREEYMKECILPHLNYKIIEGDYEVVPGVQLLYTPGHSPGHQSLFIETEQSGSVLLTIDASYTKENFEDEVPFAGFDPELALSSIKRLKEVVKKEKPIIFFGHDIEQEKSCRVFPEYI,val_WT_idx010625,d-gluconate +val_MD_idx005275,val,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O,MFPSRRKAAQLPWEDGRSGLLSGGLPRKCSVFHLFVACLSLGFFSLLWLQLSCSGDVARAVRGQGQETSGPPRACPPEPPPEHWEEDASWGPHRLAVLVPFRERFEELLVFVPHMRRFLSRKKIRHHIYVLNQVDHFRFNRAALINVGFLESSNSTDYIAMHDVDLLPLNEELDYGFPEAGPFHVASPELHPLYQYKTYVGGILLLSKQHYRLCNGMSNRFWGWGREDDEFYRRIKGAGLQLFRPSGITTGYKTFRHLHDPAWRKRDQKRIAAQKQEQFKVDREGGLNTVKYHVASRTALSVGGAPCTVLNIMLDCDKTATPWCTFS,val_MD_idx005275,utp +val_MD_idx003146,val,OC[C@@H](O)C(O)[C@H](O)CO,MKLNKQNLTQLAPEVKLPAYTLADTRQGIAHIGVGGFHRAHQAYYTDALMNTGEGLDWSICGVGLRSEDRKARDDLAGQDYLFTLYELGDTDDTEVRVIGSISDMLLAEDSAQALIDKLASPEIRIVSLTITAGGYCIDDSNGEFMAHLPQIQHDLAHPSSPKTVFGFICAALTQRRAAGIPAFTVMSCDNLPHNGAVTRKALLAFAALHNAELHDWIKAHVSFPNAMVDRITPMTSTAHRLQLHDEHGIDDAWPVVCEPFVQWVLEDKFVNGRPAWEKVGVQFTDDVTPYEEMKIGLLNGSHLALTYLGFLKGYRFVHETMNDPLFVAYMRAYMDLDVTPNLAPVPGIDLTDYKQTLVDRFSNQAIADQLERVCSDGSSKFPKFTVPTINRLIADGRETERAALVVAAWALYLKGVDENGVSYTIPDPRAEFCQGLVSDDALISQRLLAVEEIFGTAIPNSPEFVAAFERCYGSLRDNGVTTTLKHLLKKPV,val_MD_idx003146,h2o2 +val_WT_idx003663,val,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(Oc3ccc(C(N)=O)cc3)S[C@H]12,MMKGWMKCGLAGAVVLMASFWGGSVRAAGMSLTQVSGPVYVVEDNYYVQENSMVYFGAKGVTVVGATWTPDTARELHKLIKRVSRKPVLEVINTNYHTDRAGGNAYWKSIGAKVVSTRQTRDLMKSDWAEIVAFTRKGLPEYPDLPLVLPNVVHDGDFTLQEGKVRAFYAGPAHTPDGIFVYFPDEQVLYGNCILKEKLGNLSFADVKAYPQTLERLKAMKLPIKTVIGGHDSPLHGPELIDHYEALIKAAPQS,val_WT_idx003663,esfenvalerate +val_WT_idx007431,val,CC(C)C[C@@H]1N=C(O)[C@H](Cc2ccccc2)N=C1O,MRRHPSHSPYRGGCEVRPKRRGLMLAHSSSESPPESLPDAWTVLKTRTAVRNYAKEPVDDALIEQLLEAMLAAPTASNRQAWSFMVVRRPAAVRRLRAFSPGVLGTPAFFVVACVDRSLTDNLSPKLSQKIYDTSKLCVAMAVENLLLAAHAAGLGGCPVGSFRSDIVTSMLGIPEHIEPMLVVPIGRPATALVPSQRRAKNEVVNYESWGNRAAAPTA,val_WT_idx007431,cefotaxime +val_MD_idx006454,val,CC(O)=N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1O,MKAFILAAGSGERLEPITHTRPKAFVPILSKPLIEYQIEYLRKCGIRDITVIVSSKNKEYFEKKLKEISIVTQKDDIKGTGAAILSAKFNDEALIIVGDLFFSNEKEICNIITLKENAIIGVKVSNPKDYGVLVLDNQNNLSKIIEKPEIPPSNLINAGIYKLNSDIFTYLDKISISERGELELTDAINLMAKDHRVKVIEYEGYWMDIGKPWNIIDVNKWALDNLVFSQNLGNVEDNVKIKGKVIIEEDAEIKSGTYIEGPVYIGKGSEIGPNSYLRPYTILVEKNKIGASVEVKESVIMEGSKIPHLSYVGDSVIAEDVNFGAGTLIANLRFDEKEVKVNVKGKRISSGRRKLGAFIGGHVRTGINVTILPGVKIGAYARIYPGAVVNRDVGYGEFFKV,val_MD_idx006454,rhamnetin +val_WT_idx008798,val,O=P([O-])([O-])[O-],MALKNKVQLITYPDSLGGNLKTLNDVLEKYFSDVFGGVHILPPFPSSGDRGFAPITYSEIEPKFGTWYDIKKMAENFDILLDLMVNHVSRRSIYFQDFLKKGRKSEYADMFITLDKLWKDGKPVKGDIEKMFLRRTLPYSTFKIEETGEEEKVWTTFGKTDPSEQIDLDVNSHLVREFLLEVFKTFSNFGVKIVRLDAVGYVIKKIGTSCFFVEPEIYEFLDWAKGQAASYGIELLLEVHSQFEVQYKLAERGFLIYDFILPFTVLYTLINKSNEMLYHYLKNRPINQFTMLDCHDGIPVKPDLDGLIDTKKAKEVVDICVQRGANLSLIYGDKYKSEDGFDVHQINCTYYSALNCDDDAYLAARAIQFFTPGIPQVYYVGLLAGVNDFEAVKKTKEGREINRHNYGLKEIEESVQKNVVQRLLKLIRFRNEYEAFNGEFFIEDCRKDEIRLTWKKDDKRCSLFIDLKTYKTTIDYINENGEEVKYLV,val_WT_idx008798,n(omega)-(l-arginino)succinate +val_MD_idx000620,val,CCCCCC(/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)OO,MSRQSISLRFPLLLLLLSPSPVFSADPGAPAPVNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPEIWTWLRTTLRPSPSFIHFLLTHGRWLWDFVNATFIRDTLMRLVLTVRSNLIPSPPTYNIAHDYISWESFSNVSYYTRILPSVPRDCPTPMDTKGKKQLPDAEFLSRRFLLRRKFIPDPQSTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDNLERQYQLRLFKDGKLKYQMLNGEVYPPSVEEAPVLMHYPRGIPPQSQMAVGQEVFGALPGLMLYATIWLREHNRVCDLLKAEHPTWGDEQLFQTARLILIGETIKIVIEEYVQQLSGYFLQLKFDPELLFGAQFQYRNRIAMEFNQLYHWHPLMPDSFRVGPQDYSYEQFLFNTSMLVDYGVEALVDAFSRQPAGRIGGGRNIDHHILHVAVDVIKESRVLRLQPFNEYRKRFGMKPYTSFQELTGEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEMGAPFSLKGLLGNPICSPEYWKASTFGGEVGFNLVKTATLKKLVCLNTKTCPYVSFHVPDPRQEDRPGVERPPTEL,val_MD_idx000620,dihydroxyacetone +val_WT_idx008797,val,O=P([O-])([O-])[O-],MTHAGMKASLPNRVMLNAYPDSIDGDLAGTVRMLQRPEFTDAFGLFYVLPSIFNSDLDRGFSIIDYDLNSDLASAEDLAALDELGIMLKFDMVLNHLSVGSPQFQDLLKHGDDSAFRDFFIDWNEFWEGEGELHADGHVVPSPEHLDRLFMRKPGLPILQVRFPDGSDRFYWNTFYQRVETIDGERSYLGQMDLNAESPRVWTFYRETFEKLARYGAKIVRLDAFAYLHKAVGDTNFFNTPGTWDHLDRLRTISEENGLVLLPEIHGEYGTKIHEELSDRDYPVYDFFFPGLVIDAIDSASNTHLLRWIDEIIERDIATVNMLGCHDGIPVIDLKGGPTGQGLLPDATIEAMISRLLERGGRVKNLYGADGTKVSYYQVNATFFSALGESDARLRLARAIQLFVPGTPQVWYLDLFAGANDVEAADRAGADGHKEINRTNLSAADVEAGLARPIVLDQLEMIRLRNASPAFDGRFEVVPTDDTRLQLRWQNGSTVALLDADLATERFTITHEHDGHTEILGYD,val_WT_idx008797,n(omega)-(l-arginino)succinate +val_WT_idx012866,val,C[C@](O)(C(=O)[O-])[C@H](CC(=O)[O-])C(=O)[O-],MPMVTAATSLRRALENPDSFIVAPGVYDGLSARVALSAGFDALYMTGAGTAASVHGQADLGICTLNDMRANAEMISNISPSTPVIADADTGYGGPIMVARTTEQYSRSGVAAFHIEDQVQTKRCGHLAGKILVDTDTYVTRIRAAVQARQRIGSDIVVIARTDSLQTHGYEESVARLRAARDAGADVGFLEGITSREMARQVIQDLAGWPLLLNMVEHGATPSISAAEAKEMGFRIIIFPFAALGPAVAAMREAMEKLKRDGIPGLDKEMTPQMLFRVCGLDESMKVDAQAGGAAFDGGVDLK,val_WT_idx012866,"1,4-benzoquinone" +val_WT_idx006367,val,COc1cccc(OC)c1O,MTTRLLAYLQLGIALYHSGVRAQATLNPTDTMIISNAQVSPDGFARSAVVVNGVHPGPLLTGQKDDTFAINVVNELNDPTMLRSTSVHWHGLFQKGTNWADGAEGVNQCPISPASPENTENAFEYRFTPAGHAGTFWYHSHFGTQYCDGLRGPMVVYDPQDPYLGDYDVDNASTVITLADWFHTPAPSLRAPFRPDATLINGIGRTPGGEQVDLAVVNVEAGKKYRFRVVSLACDVNFQFSIDGHKLTIIEADGQLTDRLEVDRIQIFTGQRYSVILNANQEPGNYRIRAIPNAGVPGLVGTVDEGVNSAILRYAGAPIEEPSSDPPANPVDLREWELHAFSGPGFDPSAPGTPEIGAADVVLPLQFTFVGGKFQVNGVAYESPDVPTLLQIMSGRNPGELMPEGSVHYLPRNQVVEVQIPSGSISNSGPHPFHLHGHAFSVVRSAGNSTPNFVNPVKRDVVSIGGASDSVTIRFVTDNPGPWFFHCHIEPHLVDGLAIVFAEAMEDTVQANPLPEDREYCSVLHAFSGNLC,val_WT_idx006367,utp +val_WT_idx008805,val,OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)OC(O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,MAKIADLYYKADPFQIIEEGFDPNYAKVSESIFSLGNEYMGVRGYFEEGYSSDSLVGSYFNGIYERAEVSSQNYKGIIDYTEFMVNSVDYFYTKVSLDGEQLDLAKVKINQFRRYLDLKTGVLKRSFIWELQNGKQIEIMFERFLSMSDACMAGQRIRFLPLNFDGKLNVSLGLDFTRPHYMTGKNYFTCVEGSAEEDSAAEKNSLTEEISKAEENSMVEENSQAEEKSLALEDSAKDDSLFLIGTTKNTGQKIASMCKIDVPNSATGNIEKEENKIAIAYQIELKKQRETVITKVICNLVCKKKDESEYKKFNVRCEEKWNNRANFHYDQLLAESIMWWKEKWKESDIVIEGDELNQQGIRYCIFQMHQTYHGTEAGTNIGAKGLTGEAYSGNAFWDTETYCLPFYIFNNLKAAKNLLMFRYETLEEAKLRAKELDCKGAFYPIATISGRECCSLWQHSSLQLQASTGVAYGIWSYVKLTNDVEFLHQYGIPMLIEISRMLVTRGDYNADGTKYGYYGVMGPDEFQMMVNHNCYTNVLGKLTLKFTYDVMKQLKEEGLSEQEIVNRYQVSSEEIEDFKKKADDMWIPYHADTLLFEQHQGYFDLPHVDVDAIPIEEFPLYHHWTYDRIYRNDMIKQPDVLMMMLLFNSNFTIDQLKANYEFYEPRCIHESSLSPSVHSILASQLKKHKEAYQFFGFATRMDLDNYNRNTDEGLHTTSIAAAWMNIVYGFGGMRADGELLSFTPSIPETWTSYSFRIGYRGNVILVEVSKKEATFQVLEGSDVLVKIYENEYTLDQSKLKLEIPC,val_WT_idx008805,reduced glutathione +val_WT_idx006576,val,Oc1ccccc1O,GIASPYAPMGVATPVDGGYILNGRWSFSSGTDHCDWVMIGAAVGDKDGNRLNPPQSLHVLLPRSDYRIDHDSWNVVGLRGTGSKDLIVENAFLPEYRTLRAERVMGGVAWQDAGRDETLYKFPFSCIFPLGITSSLIGIAEGALNCYIESQRERVTVSGTAIKQDPYVLSNLGDAAAEIAASRAALLETVDRFWDLTERGIRGHLRATRDRTPDPGRRGHGGPCAPSNEIFFAGRRAGALQLSNPLQRFWRDAHAGLSHAIHVPGSIFHAATLTQLGEEPQGMNAGR,val_WT_idx006576,p-nitrophenyl acetate +val_WT_idx000821,val,O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MKSHIGLIGLAVMGQNLALNIARKGYKVSVYNRTAQRTEEFVKNRVTNEEIEPHYDIESFVKSLERPRKIILMVKAGKPVDDTISQLLPHLEPGDLIIDGGNSHYMDTERRFKELSEKGILFLGMGVSGGEYGALHGPSLMPGGSREAYNLVEEILLEIAAKTEDGPCCTYVGERSAGHFVKMVHNGIEYAIMQAIAEVYHIMRDVLSLSSEEMSSIFEEWNRGELSSFLVEITYKILRKKDEETGKPMVDVILDKAEQKGTGKWTSQAALDLGIPTPSINLAVVERVISHFKDIRTRLSKLYNKRRSATQGSEEFLRDLRNSLFFAMFMAFSQGMWLIAEASKEFGYGVSLSEVLRIWKGGCIIRAKLIDTLRRYISNENAYLLENEEVMNLLKGKIDSLKNILKASIENEIPVPVLSSSYNYFMSLTEERLPANLIQAQRDFFGAHTFERVDREGVFHINWEEGEIG,val_WT_idx000821,nadph +val_MD_idx006609,val,CCCCCCCC1CCC(=O)O1,MRIPLVGKDSIESKDIGFTLIHEHLRVFSEAVRQQWPHLYNEDEEFRNAVNEVKRAMQFGVKTIVDPTVMGLGRDIRFMEKVVKATGINLVAGTGIYIYIDLPFYFLNRSIDEIADLFIHDIKEGIQGTLNKAGFVKIAADEPGITKDVEKVIRAAAIANKETKVPIITHSNAHNNTGLEQQRILTEEGVDPGKILIGHLGDTDNIDYIKKIADKGSFIGLDRYGLDLFLPVDKRNETTLRLIKDGYSDKIMISHDYCCTIDMGTAKPEYKPKLAPRWSITLIFEDTIPFLKRNGVNEEVIATIFKENPKKFFS,val_MD_idx006609,3-hydroxyphenylacetyl-coa +val_WT_idx004568,val,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MSLEALFNPKSVAVIGASAKPGKIGYAIMKNLIEYGYEGKIYPVNIKGGEIEINGRKFKVYKSVLEIPDEVDMAVIVVPAKFVPQVLEECGQKGVKVVPIISSGFGELGEEGKKVEQQLVETARKYGMRILGPNIFGVVYTPAKLNATFGPTDVLPGPLALISQSGALGIALMGWTILEKIGLSAVVSVGNKADIDDADLLEFFKDDENTRAILIYMEGVKDGRRFMEVAKEVSKKKPIIVIKAGRSERGAKAAASHTGSLAGSDKVYSAAFKQSGVLRAYTIGEAFDWARALSNLPEPQGDNVVIITNGGGIGVMATDAAEEEGLHLYDNLEELKIFANHMPPFGSYKNPVDLTGMADGKSYEGAIRDALAHPEMHSIAVLYCQTAVLDPRELAEIVIREYNESGRKKPLVVAIVGGIEAKEAIDMLNENGIPAYPEPERAIKALSALYKWSKWKAKHKEK,val_WT_idx004568,nad+ +val_WT_idx013563,val,OC[C@H]1OC(O)[C@H](O)[C@H](O)[C@@H]1O,MVIKESFEIARQVYEKWGINIEEVLENLQQASISHPLLAGDDVKRFEADASELSGGIDVTGNYPGKQEMLKNKAGFRESAVINSRKTSTYTPIMQKTNGEKVERRSVRTETFGKLGNWGKKNGYRAGFKSYLFSHEKQQMDGRGLFRIRELENLGSTHCIRSRRIGEYLARAGHMLTIYDPDAIRRSKRPIDSKEAIKRIMDKIFSVEINEKYNLDAVESKLFGIGSESFVVGSHEFYLGYALQNNKIYLLDTGHFHPTETVSNKISSILLYSDRLALHVSRPVRWDSDHVVILDDELREIALEIVRNDALHKVLIGLDFFDASINRLAAWVIGTRNMIKALLYAMLMPHEYLKQLQEKGNFTERLAVMEEFKTYPFGAIWDYYCEKMNVPVREEWLKEIQKYEEEVLTKRL,val_WT_idx013563,butanol +val_WT_idx001765,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MYRYLAKALLPSRAGPAALGSAANHSAALLGRGRGQPAAASQPGLALAARRHYSELVADREDDPNFFKMVEGFFDRGASIVEDKLVKDLRTQESEEQKRNRVRGILRIIKPCNHVLSLSFPIRRDDGSWEVIEGYRAQHSQHRTPCKGGIRYSTDVSVDEVKALASLMTYKCAVVDVPFGGAKAGVKINPKNYTENELEKITRRFTMELAKKGFIGPGVDVPAPDMNTGEREMSWIADTYASTIGHYDINAHACVTGKPISQGGIHGRISATGRGVFHGIENFINEASYMSILGMTPGFRDKTFVVQGFGNVGLHSMRYLHRFGAKCIAVGESDGSIWNPDGIDPKELEDFKLQHGSILGFPKAKPYEGSILEVDCDILIPAATEKQLTKSNAPRVKAKIIAEGANGPTTPEADKIFLERNILVIPDLYLNAGGVTVSYFEWLKNLNHVSYGRLTFKYERDSNYHLLLSVQESLERKFGKHGGTIPIVPTAEFQDSISGASEKDIVHSALAYTMERSARQIMHTAMKYNLGLDLRTAAYVNAIEKVFKVYSEAGVTFT,val_WT_idx001765,nadph +val_WT_idx004279,val,[C-]#N,MASVSRRLLRRETIPCFSHTVRKLFSTVGSPSFAQRLRDLPKDFPSTNAKRDASLLIGKTPLVFLNKVTEGCEAYVAAKQEHFQPTCSIKDRPAIAMIADAEKKKLIIPGKTTLIEPTSGNMGISLAFMAAMKGYRIIMTMPSYTSLERRVTMRSFGAELVLTDPAKGMGGTVKKAYDLLDSTPDAFMCQQFANPANTQIHFDTTGPEIWEDTLGNVDIFVMGIGSGGTVSGVGRYLKSKNPNVKIYGVEPAESNILNGGKPGPHAITGNGVGFKPEILDMDVMESVLEVSSEDAIKMARELALKEGLMVGISSGANTVAAIRLAKMPENKGKLIVTIHASFGERYLSSVLFDELRKEAEEMKPVSVD,val_WT_idx004279,nh3 +val_WT_idx013860,val,O=C([O-])/C=C/c1ccccc1,MITVAAPEAQPQVAAAVDEAPPEAVTVFRSKLPDIDIPSHLPLHEYCFARAAELPDAPCLIAAATGRTYTFAETRLLCRRAAAALHRLGVGHGDRVMVLLQNCVEFAVAFFAASFLGAVTTAANPFCTPQEIHKQFKASGVKLILTQSVYVDKLRQHEAFPRIDACTVGDDTLTVITIDDDEATPEGCLPFWDLIADADEGSVPEVAISPDDPVALPFSSGTTGLPKGVVLTHRSVVSGVAQQVDGENPNLHMGAGDVALCVLPLFHIFSLNSVLLCAVRAGAAVALMPRFEMGAMLGAIERWRVTVAAVVPPLVLALAKNPFVERHDLSSIRIVLSGAAPLGKELEDALRARLPQAIFGQGYGMTEAGPVLSMCPAFAKEPTPAKSGSCGTVVRNAELKVVDPDTGFSLGRNLPGEICIRGPQIMKGYLNDPEATAATIDVEGWLHTGDIGYVDDDDEVFIVDRVKELIKFKGFQVPPAELESLLIAHPSIADAAVVPQKDDVAGEVPVAFVVRAADSDITEESIKEFISKQVVFYKRLHKVHFIHAIPKSASGKILRRELRAKLAAC,val_WT_idx013860,alpha-d-glucose 1-phosphate +val_WT_idx003628,val,CCN1CCN(C(O)=N[C@@H](C(O)=N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O,MSIQHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDKLGARVGYIELDLNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVEYSPVTEKHLTDGMTVRELCSAAITMGDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDRWEPELNEAIPNDERDTTMPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAE,val_WT_idx003628,nadph +val_WT_idx000126,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,MSTAGKVIKCKAAVLWEEKKPFSIEEVEVAPPKAHEVRIKMVATGICRSDDHVVSGTLVTPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFTPQCGKCRVCKHPEGNFCLKNDLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVTALSCCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGAIFGGFKSKDSVPKLVADFMAKKFALDPLITHVLPFEKINEGFDLLRSGESIRTILTF,val_WT_idx000126,nad+ +val_MD_idx006530,val,CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP(=O)(O)O,MLEQVILFTILMGFLISVLLSPILIPFLRRLKFGQSIREEGPKSHQKKSGTPTMGGVMIILSIIVTTIVMTQKFSEISPEMVLLLFVTLGYGLLGFLDDYIKVVMKRNLGLTSKQKLIGQIIIAVVFYAVYHYYNFATDIRIPGTDLSFDLGWAYFILVLFMLVGGSNAVNLTDGLNGLLSGTAAIAFGAFAILAWNQSQYDVAIFSVAVVGAVLGFLVFNAHPAKVFMGDTGSLALGGAIVTIAILTKLEILLVIIGGVFVIETLSVILQVISFKTTGKRIFKMSPLHHHYELVGWSEWRVVVTFWAAGLLLAVLGIYIEVWL,val_MD_idx006530,p-nitrophenyl butyrate +val_WT_idx011452,val,N[C@@H](CC(=O)O)C(O)=N[C@@H](Cc1cnc[nH]1)C(=O)O,MTEAMKITLSTQPADARWGDKATYSINNDGITLHLNGKDDLGLIQRAARKIDGLGIKQVALTGEGWDTERCWAFWAGYKGPKGVRTVMWPDLDDAQRQELDNRLTIIDWVRDTINAPAEELGPEQLAQRAVDLLCSVACDSVTYRITKGEDLREQNYMGLHTVGRGSERPPVLLALDYNPTGDKDAPVYACLVGKGITFDSGGYSIKQSAFMDSMKSDMGGAATVTGALAFAITRGLNKRVKLFLCCADNLISGNAFKLGDIIRYRNGKNVEVMNTDAEGRLVLADGLIDASAQHPQLIIDMATLTGAAKTALGNDYHALFSFDDTLAGRLLTSAAQENEPFWRLPLAEFHRNQLPSNFAELNNTGSAAYPAGASTAAGFLSHFVENYREGWLHIDCSATYRKAPVEQWAAGATGLGVRTIANLLTA,val_WT_idx011452,"2,3-dihydroxybiphenyl" +val_WT_idx014096,val,CC(O)=N[C@@H](CC(=O)O)C(=O)O,MCAQVWLLTDRLIREDYPQVQILRALRQRCSEQDVGFRAVFLDQIAVTVVGGHLGLQLSQKPLTTFPDVVVVRVSTPSVQSDSEITILRHLEKLGCRLVNRPQSILNCINKFWTFQELAGHGVPMPDTFSYGGHEDFSKMIDEAEPLGYPVVVKSTRGHRGKAVFLARDKHHLSDICHLVRHDVPYLFQKYVKESHGKDIRVVVVGGQVIGSMLRCSTDGRMQSNCFLGGVGVKCPLTEQGKQLAIQVSNILGMDFCGIDLLIMDDGSFTVCEANANVGFLAFDQACNLDVGAIIADYAMSLLPNRQTGKMAILPGLASPREKNEPNGCVSAQGVAESVYAITNGSTSSESEPELGEARDSSVKTMGAPPAHVAQAWLQH,val_WT_idx014096,adenine +val_MD_idx000822,val,N=C(O)CC[C@@H](N)C(=O)O,MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTRDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL,val_MD_idx000822,l-glyceraldehyde +val_WT_idx002375,val,O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1,MPMTLGYWDIRGLAHAIRLLLEYTDSSYVEKKYTLGDAPDYDRSQWLNEKFKLGLDFPNLPYLIDGAHKITQSNAILRYIARKHNLCGETEEEKIRVDILENQVMDNHMELVRLCYDPDFEKLKPKYLEELPEKLKLYSEFLGKRPWFAGDKITFVDFLAYDVLDMKRIFEPKCLDAFLNLKDFISRFEGLKKISAYMKSSQFLRGLLFGKSATWNSK,val_WT_idx002375,pyridine-2-aldehyde +val_WT_idx002758,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MGFTKKSLDQIDVKDKRVFMRVDFNVPMEKGKITNTKRIDATIPSIQYCLDHGCKAVVLASHLGRPDGHVVPELTLKPVAEKLEEILKHKVIFLNDCVGEEVIKACANPAPGSVILLENVRFHPEEEGSSIVDGKKVKADPEKVKEFREQLTKLGDVYVNDAFGTVHRAHSTMVGVNLSPKVSGFLVKKELGYFAKAFDHINRPYLGILGGAKVADKIPIINNFLEKVDQLIICGGMAYTFLAASKNMKIGKSLFDASKVEMCKELLAKAEAKKVEILLPFDFVACDKFGEDANTQICTLEEGIPEGWEGVDCGPKTSALWREKILAAKTIMWNGPCGVFEIDKFSAGTKALCEAVAAATQAGVLTIVGGGDTPTALKKFGLDKQVSHISTGGGASLELLQGLPLPGVANLDDAE,val_WT_idx002758,catechol +val_WT_idx011575,val,N=C(O)/C=C\C(=O)O,MGNDLGSYERQGFGAALPLKAPYGLLIVDFVNGFADPAQFGGGNIAAAIETTRTVLAAARERGWAVAHSRIVYADDDADGNIFSIKVPGMLTLKEHAPASAIVPQLAPQAGEYVVRKSTPSAFYGTMLAAWLAQRGVQTLLVAGATTSGCVRASVVDAMSAGFRPLVLSDCVGDRALGPHEANLFDMRQKYAAVMTHDEALAKTK,val_WT_idx011575,4-trimethylammoniobutanoate +val_WT_idx011236,val,OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O,MAKHAPIFPNVQGFLHGGDYNPDQWLAYPDVLEQDVQLMREAKWNVVSLGIFSWVSLEPEEGVFTFEWLDEAIERLTHAGVRILLATPSGARPAWLSAKYPEVLRVGPDGRRNRHGGRHNHCYTSPIYREKVRIINRKLAERYAHHPGVIGWHVSNEYGGECHCPLCQDAFRKWLKRKYKTLDALNHAWWTPFWSHTYTDWSQIESPMPHGETSIHGLNLDWKRFVTDQTVDFCRHEIEPLKQVNPHLPVTTNFMGTYPGLNYWRFRDVLDVISWDSYPRWHAHETLVPEAVHTAMVHDLNRAILKKPFLLMESTPSVTNWQAVSKQKRPGVHVLVSLQAVAHGADSVQYFQWRKSRGSYEKFHGAVVDHVGHANTRVFRDVQAVGEMLERLAPMAGAEVKADAAVIFDWENRWALEDAKGPRNIGMHYEETVVNHYAALWRMGVPMDVIDEEQPLDGYKLVVAPMLYMVRPGVAERMKAFVEQGGSLVLTYWSGIVDENDLVFLGGFPGPLRELAGVWAEEIDALYDGERVPVRAVDGNPLGLAGHYEARELCEVIHLEGAEPIAVYGADYYAGMPAATVHRVGKGKVYYIAARLDDAFLRDFFARVAAEAGVARAIERELPDGVNAMVRAGDGVEYVMLMNFTPEAREVALDEAEYKPLYGEAPTDGAVRLPAYGVSVLERPARNG,val_WT_idx011236,methyl-alpha-d-glucopyranoside +val_WT_idx012875,val,CCSC[C@H](N)C(=O)O,MEIPFAESWKIKMIEPIKKSTREEREQWLKEAHYNVFQLKAEQVYIDLLTDSGTGSMSDRQWAAMMLGDESYAGATSFYKFEETVQKILGMKYIIPTHQGRAAENVLFSYLVKEGNVIPGNAHFDTTKGHIESRKAHAIDVTTDDAKDTQKEVPFKGNVCLKKLEKVLQENKGNVPFMVLTVTNNTVGGQPVSMKNIKETCALCHQYGIPVVMDSARFAENAYFIKVREEGYADKSIKEIVREMYAEADAATMSAKKDGVVNMGGFIATNNKEWFEGAKMFCIPMEGYVTYGGMSGRDLNALAQGLDENTEFDMLQTRIHQVEYLAKKLDEYGIPYQRPAGGHAIFVDASKVLTHVPKEEFPAQTLTCELYLEAGIRGVEVGYMLADRDPETGENRFGGLDLLRLAIPRRVYTDNHMNVIAAAVKKVFDRRESVTRGVAIEWEAPLMRHFTVQLKRLG,val_WT_idx012875,nadph +val_MD_idx007910,val,O=CC(=O)O,MAKMRAVDAAMYVLEKEGITTAFGVPGAAINPFYSAMRKHGGIRHILARHDEGASHMAEGYTRATAGNIGVCLGTSGPAGTDMITALYSASADSIPILCITGQAPRARLHKEDFQAVDIEAIAKPVSKMAVTVREAALVPRVLQQAFHLMRSGRPGPVLVDLPFDVQVAEIEFDPDMYEPLPVYKPAASRMQIEKAVEMLIQAERPVIVAGGGVINADAAALLQQFAELTSVPVIPTLMGWGCIPDDHELMAGMVGLQTAHRYGNATLLASDMVFGIGNRFANRHTGSVEKYTEGRKIVHIDIEPTQIGRVLCPDLGIVSDAKAALTLLVEVAQEMQKAGRLPCRKEWVADCQQRKRTLLRKTHFDNVPVKPQRVYEEMNKAFGRDVCYVTTIGLSQIAAAQMLHVFKDRHWINCGQAGPLGWTIPAALGVCAADPKRNVVAISGDFDFQFLIEELAVGAQFNIPYIHVLVNNAYLGLIRQSQRAFDMDYCVQLAFENINSSEVNGYGVDHVKVAEGLGCKAIRVFKPEDIAPAFEQAKALMAQYRVPVVVEVILERVTNISMGSELDNVMEFEDIADNAADAPTETCFMHYE,val_MD_idx007910,allantoate +val_WT_idx007691,val,NCc1ccc([N+](=O)[O-])cc1,MSNKCDVVVVGGGISGMAAAKLLHDSGLNVVVLEARDRVGGRTYTLRNQKVKYVDLGGSYVGPTQNRILRLAKELGLETYKVNEVERLIHHVKGKSYPFRGPFPPVWNPITYLDHNNFWRTMDDMGREIPSDAPWKAPLAEEWDNMTMKELLDKLCWTESAKQLATLFVNLCVTAETHEVSALWFLWYVKQCGGTTRIISTTNGGQERKFVGGSGQVSERIMDLLGDRVKLERPVIYIDQTRENVLVETLNHEMYEAKYVISAIPPTLGMKIHFNPPLPMMRNQMITRVPLGSVIKCIVYYKEPFWRKKDYCGTMIIDGEEAPVAYTLDDTKPEGNYAAIMGFILAHKARKLARLTKEERLKKLCELYAKVLGSLEALEPVHYEEKNWCEEQYSGGCYTTYFPPGILTQYGRVLRQPVDRIYFAGTETATHWSGYMEGAVEAGERAAREILHAMGKIPEDEIWQSEPESVDVPAQPITTTFLERHLPSVPGLLRLIGLTTIFSATALGFLAHKRGLLVRV,val_WT_idx007691,penicillin g +val_WT_idx004316,val,O=C(O)[C@@H]1C[C@@H](O)CN1,MRSIKTVHVISAHAEGEVGDVIVGGVKPPPGETIWEQSRFIARDETLRNFVLNEPRGGVFRHVNLLVPPKHPDADAAFIIMEPEDTPPMSGSNSICVSTVLLDGGIVPMQEPETHMLLEAPGGLVKVRAECRNGKAERIFVQNLPSFAAKLDAELEVEGLGKLKVDTAYGGDSFVIVDAEAMGFSLKPEEAHEIARLGVRITNAANKALGFDHPENPDWRHFSFCLFAGKVERTAEGLRAGAAVAIQPGKVDRSPTGTALSARMAVLHARGEMKEGETLTAVSLIGSTFTGRILGTTTVGDRPAILPEISGRGWITGIHQHMLDPSDPWPEGYRLTDTWGAR,val_WT_idx004316,l-glutamate +val_MD_idx003176,val,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MEVGFLGLGIMGKAMSMNLLKNGFKVTVWNRTLSKCDELVEHGASVCESPAEVIKKCKYTIAMLSDPCAALSVVFDKGGVLEQICEGKGYIDMSAVDAETSLKINEAITGKGGRFVEGPVSGSKKPAEDGQLIILAAGDKALFEESIPAFDVLGKRSFYLGQVGNGAKMKLIVNMIMGSMMNAFSEGLVLADKSGLSSDTLLDILDLGAMTNPMFKGKGPSMNKSSYPPAFPLKHQQKDMRLALALGDENAVSMPVAAAANEAFKKARSLGLGDLDFSAVIEAVKFSRE,val_MD_idx003176,h2o2 +val_WT_idx004809,val,COC(=O)C(=O)c1ccccc1,MDIDRLFSVKGMNAVVLGASSGIGKAIAEMFSEMGGKVVLSDIDEEGLKRLSDSLRSRGHEVNHMKCDITDLNQVKKLVNFSLSVYGNVDALYVTPSINVRKSIENYTYEDFEKVINVNLKGNFMVVKEFLSVMKNNKGGGSVVLFSSIRGTVVEPGQSVYAMTKAGIIQLAKVAAAEYGKYNIRVNVIAPGVVDTPLTRQIKSDPEWFKAYTEKTILKRWATPEEIANVALFLAMPASSYITGTVIYVDGGWTAIDGRYDPKV,val_WT_idx004809,s-adenosyl-l-methionine +val_MD_idx008076,val,C[C@H](O)[C@H](N)C(=O)O,MTQTAPRYDFASDNVAGAMPEVMEALIAANAGTASGYGTDHVSRAAADRIRAALDADAQVRFTASGTAANAFALTLLAQPHEAVLAHEHAHICTNSTGAPGFFGQGVGLIGLPGASGKMELAALEAALAQPDVSYRQPAAALSLTTATEYGTVYSEDHLRALIAPVKAKGYGVHLDGARLANAVAGGFDLKSIAKMGVDILVMGGTKAGSTPTEAVVFLNPDHAKRLDARLKHAGQLISKGRFLAAPWLGLLGENGQTAPWAARAAHANAMAQKLAALMPVPIKHPVEANGIFVEMDELALERLRGEGWFVYRFLDGTVRFMCSWATTPEMVEDLGAALKRVA,val_MD_idx008076,pyridoxal phosphate +val_WT_idx010323,val,CCCCC(=O)Oc1ccc([N+](=O)[O-])cc1,MPLDPRIKELLESGFIVPIGKASVDEVRKIFRQLASAAPKVEVGKVEDIKIPGSEANINARVYLPKANGPYGVLIYLHGGGFVIGDVESYDPLCRAITNACNCVVVSVDYRLAPEYKFPSAVIDSFDATNWVYNNLDKFDGKMGVAIAGDSAGGNLAAVVALLSKGKLNLKYQILIYPAVGFDSVSRSMIEYSDGFFLTREHIEWFGSQYLRSPADLLDFRFSPILVQDLSGLPPALIITAEYDPLRDQGEAYANRLLQAGVPVTSVRFNNVIHGFLSFFPLIEQGRDAIGLIGSVLRRAFYDKS,val_WT_idx010323,shikimate +val_WT_idx011665,val,N[C@@H](CCC[C@H](N=C(O)CCC(=O)O)C(=O)O)C(=O)O,MLDLRGDPIELTAALIDIPSESRKEARIADEVEAALRAQASGFEIIRNGNAVLARTKLNRSSRVLLAGHLDTVPVAGNLPSRRENDQLHGCGAADMKSGDAVFLHLAATLAEPTHDLTLVFYDCEEIDSAANGLGRIQRELPDWLSADVAILGEPTAGCIEAGCQGTLRVVLSVTGTRAHSARSWLGDNAIHKLGAVLDRLAVYRARSVDIDGCTYREGLSAVRVAGGVAGNVIPDAASVTINYRFAPDRSVAAALQHVHDVFDGLDVQIEQTDAAAGALPGLSEPAAKALVEAAGGQVRAKYGWTDVSRFAALGIPAVNYGPGDPNLAHCRDERVPVGNITAAVDLLRRYLGG,val_WT_idx011665,nadh +val_MD_idx006187,val,Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1,MATPPKRSCPSFSASSEGTRIKKISIEGNIAAGKSTFVNILKQLCEDWEVVPEPVARWCNVQSTQDEFEELTMSQKNGGNVLQMMYEKPERWSFTFQTYACLSMIRAQLASLNGKLKDAEKPVLFFERSVYSSRYIFASNLYESECMNETEWTIYQDWHDWMNNQFGQSLELDGIIYLQATPETCLHRIYLRGRNEEQGIPLEYLEKLHYKHESWLLHRTLKTNFDYLQEVPILTLDVNEDFKDKYESLVEKVKEFLSTL,val_MD_idx006187,creatine +val_WT_idx002020,val,[Cl-].[K+],MVDKKSRGHINSDLEFKKKKHAREMKYQVLSFGLMIGLTIVAFLTVATDGVGSWFTIPFIILLAAIQVIFQLYYFMHMNQKGHEAPALFLYSGVFVAFITVLAFVTIIWW,val_WT_idx002020,l-malate +val_WT_idx006528,val,Oc1ccccc1O,MHAYLHCLSHSPLVGYVDPAQEVLDEVNGVIASARERIAAFSPELVVLFAPDHYNGFFYDVMPPFCLGVGATAIGDFGSAAGELPVPVELAEACAHAVMKSGIDLAVSYCMQVDHGFAQPLEFLLGGLDKVPVLPVFINGVATPLPGFQRTRMLGEAIGRFTSTLNKRVLFLGSGGLSHQPPVPELAKADAHMRDRLLGSGKDLPASERELRQQRVISAAEKFVEDQRTLHPLNPIWDNQFMTLLEQGRIQELDAVSNEELSAIAGKSTHEIKTWVAAFAAISAFGNWRSEGRYYRPIPEWIAGFGSLSARTEN,val_WT_idx006528,p-nitrophenyl butyrate +val_WT_idx001721,val,O=C(O)[C@@H]1CC(O)=NC(O)=N1,MSASLAINFLNHTYENPFMNASGVHCMSTKELDELKDSRAGAFITKSSTTSKREGNPEPRYFSVPLGSINSMGLPNEGFDYYLKYALEYQKNGSTSTPLFFSVAGMSVEENLKMLQKIQDSDFNGITELNLSCPNVPGKPQVAYDFELTKEILTKVFEFFKKPLGVKLPPYFDFAHFDIMAGILNQLPLSYVNCINSIGNGLYINVETESVVVKPKNGFGGIGGEYVKPTALANVRAFYTRLNPTIKIIGTGGIKTGQDAFEHLLCGATMLQVGTELYKEGVSIFDRLERELKELMDKKGYTSIEQFRGKLNSL,val_WT_idx001721,1-octanol +val_WT_idx007148,val,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MAAKKVFGSAEASNLVTELRRSFDDGVTRGYEWRVTQLKKLMIICDNHEPEIVAALRDDLGKPELESSVYEVSLLRNSIKLALKQLKNWMAPEKAKTSLTTFPASAEIVSEPLGVVLVISAWNYPFLLSIDPVIGAISAGNAVVLKPSELAPASSALLTKLLEQYLDPSAVRVVEGAVTETSALLEQKWDKIFYTGSSKIGRVIMAAAAKHLTPVVLELGGKSPVVVDSDTDLKVTVRRIIVGKWGCNNGQACVSPDYILTTKEYAPKLIDAMKLELEKFYGKNPIESKDMSRIVNSNHFDRLSKLLDEKEVSDKIVYGGEKDRENLKIAPTILLDVPLDSLIMSEEIFGPLLPILTLNNLEESFDVIRSRPKPLAAYLFTHNKKLKERFAATVSAGGIVVNDIAVHLALHTLPFGGVGESGMGAYHGKFSFDAFSHKKAVLYRSLFGDSAVRYPPYSRGKLRLLKALVDSNIFDLFKVLLGLA,val_WT_idx007148,hip-his-leu +val_MD_idx001731,val,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,MRRSVYLDNTIEFLRGRVYLGAYDYTPEDTDELVFFTVEDAIFYNSFHLDFGPMNIGHLYRFAVIFHEILNDPENANKAVVFYSSASTRQRANAACMLCCYMILVQAWTPHQVLQPLAQVDPPFMPFRDAGYSNADFEITIQDVVYGVWRAKEKGLIDLHSFNLESYEKYEHVEFGDFNVLTPDFIAFASPQEDHPKGYLATKSSHLNQPFKSVLNFFANNNVQLVVRLNSHLYNKKHFEDIGIQHLDLIFEAGTCPDLSIVKNFVGAAETIIKRGGKIAVHCKAGLGRTGCLIGAHLIYTYGFTANECIGFLRFIRPGMVVGPQQHWLYLHQNDFREWKYTTRISLKPSEAIGGLYPLISLEEYRLQKKKLKDDKRVAQNNIEGELRDLTMTPPSNGHGALSARNSSQPSTANNGSNSFKSSAVPQTSPGQPRKGQNGSNTIEDINNNRNPTSHANRKVVIESNNSDDESMQDTNGTSNHYPKVSRKKNDISSASSSRMEDNEPSATNINNAADDTILRQLLPKNRRVTSGRRTTSAAGGIRKISGSIKK,val_MD_idx001731,"1,5-anhydro-d-fructose" +val_WT_idx005685,val,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKEAIAEKRASWRKATENGFKVGTYEELIPQADLVINLTPDKQHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG,val_WT_idx005685,atp +val_WT_idx006570,val,Oc1cccc(-c2ccccc2)c1O,MQSNAQTAPLAVHSVDEFVFSVPDIEEARRFYSNFGLDVRDEGEYLALYTHGHPQRWARIRQGDRKRLLWLSMGIHASDAERFAAHLDSQGIARIAAPPGADPGGLWIEAPDGLALQLRIARKSSPSAPAPQEPRQASGNAGRAPARSQVRQVKPLYLSHILLFSADVVGATRFYVDALGLRVSDISGDVIAFIHSPHGSDHHLIALAKSHGLGLHHSSWCVPSIDAVGLGMEQMGAAGYAEGWGVGRHVLGSNYFRYVRDPWGSYAEYSYDIDYIAEGQQWPSGDYPPEDSLYVWGPALPPDFIVNYERDA,val_WT_idx006570,p-nitrophenyl butyrate +val_MD_idx002261,val,N[C@@H](CCC(=O)O)C(=O)O,MKIGIFSSGVGGLTVLKAIRNRYRKVDIVYLGDTARVPYGIRSKDTIIRYSLECAGFLKDKGVDIIVVACNTASAYALERLKKEINVPVFGVIEPGVKEALKKSRNKKIGVIGTPATVKSGAYQRKLEEGGADVFAKACPLFVPLAEEGLLEGEITRKVVEHYLKEFKGKIDTLILGCTHYPLLKKEIKKFLGDVEVVDSSEALSLSLHNFIKDDGSSSLELFFTDLSPNLQFLIKLILGRDYPVKLAEGVFTH,val_MD_idx002261,6-phospho-d-gluconate +val_WT_idx007051,val,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MENKVLTVCPYCGAGCNLYLVVEDGKIVRAEPANGRTNEGNLCLKGHYGWDFLNDPKILTSRLKKPMIRKNGQLEEVSWEEAIGFTASKLKEIKEKYGPDSIMGTGCARGSGNEANYIMQKFMRAVIGTNNVDHCARVUHAPSVAGLAYVLGNGAMSNGIHEIDDCDLVFIFGYNGADSHPIVARRIVNAKRKGAKIVVTDPRITESARIADLWLPIKNGTNMILVNAFANVLINEGLYNKQYVEEHTVGFEEYKALVEKYTPEYAEKMTGVPAEDIRKSMRMYSKAKNAMILYGMGVCQFGQAVDVVKGLASLALLTGNFGRPNVGIGPVRGQNNVQGACDMGALPNVYPGYQSVTNDAIREKFENAWGVKLPNKVGYHLTEVPHLVLKEDKIKAYYIMGEDPVQSDPDAAEVREALDKLELVIVQDIFMNKTALHADVILPATSWGEHEGVYSSADRGFQRFRKAIEPTGDVKPDWQIISEIAKAMGYDMNYKNTKEIWDELRNLCPNFKGASYERLEELGGIQWPCPSEDHPGTSYLYKGNKFNTPSGKANLFAAEWRAPMESTDKEYPLVLSTVREVGHYSVRTMTGNCRALQQLADEPGYVQINPEDAKNLNILDQEFVRISSRRGSVVAKALVTDRVNKGAVYMTYQWWVGACNELTLNNLDPISKTPEYKYCAVKVENIKDQKAAEQYVQDEYTKIRKKMNINLECCK,val_WT_idx007051,cellotetraose +val_MD_idx003860,val,CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O,MDTTVPTFSLAELQQGLHQDEFRRCLRDKGLFYLTDCGLTDTELKSAKDLVIDFFEHGSEAEKRAVTSPVPTMRRGFTGLESESTAQITNTGSYSDYSMCYSMGTADNLFPSGDFERIWTQYFDRQYTASRAVAREVLRATGTEPDGGVEAFLDCEPLLRFRYFPQVPEHRSAEEQPLRMAPHYDLSMVTLIQQTPCANGFVSLQAEVGGAFTDLPYRPDAVLVFCGAIATLVTGGQVKAPRHHVAAPRRDQIAGSSRTSSVFFLRPNADFTFSVPLARECGFDVSLDGETATFQDWIGGNYVKIRRTSKA,val_MD_idx003860,nadp+ +val_WT_idx006496,val,Cc1cc(C[C@H](N)C(=O)O)ccc1O,MTAPADTVHPAGQPDYVAQVATVPFRLGRPEELPGTLDELRAAVSARAGEAVRGLNRPGARTDLAALLAATERTRAALAPVGAGPVGDDPSESEANRDNDLAFGIVRTRGPVAELLVDAALAALAGILEVAVDRGSDLEDAAWQRFIGGFDALLGWLADPHSAPRPATVPGAGPAGPPVHQDALRRWVRGHHVFMVLAQGCALATACLRDSAARGDLPGAEASAAAAEALMRGCQGALLYAGDANREQYNEQIRPTLMPPVAPPKMSGLHWRDHEVLIKELAGSRDAWEWLSAQGSERPATFRAALAETYDSHIGVCGHFVGDQSPSLLAAQGSTRSAVGVIGQFRKIRLSALPEQPATQQGEPS,val_WT_idx006496,p-nitrophenyl butyrate +val_WT_idx009085,val,Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1,MCSLKWDYDLRCGEYTLNLNEKTLIMGILNVTPDSFSDGGSYNEVDAAVRHAKEMRDEGAHIIDIGGESTRPGFAKVSVEEEIKRVVPMIQAVSKEVKLPISIDTYKAEVAKQAIEAGAHIINDIWGAKAEPKIAEVAAHYDVPIILMHNRDNMNYRNLMADMIADLYDSIKIAKDAGVRDENIILDPGIGFAKTPEQNLEAMRNLEQLNVLGYPVLLGTSRKSFIGHVLDLPVEERLEGTGATVCLGIEKGCEFVRVHDVKEMSRMAKMMDAMIGKGVK,val_WT_idx009085,d-glucose 6-phosphate +val_WT_idx002600,val,O=C([O-])[C@H](O)CO,MKIVIAPDSYKESLSASEVAQAIEKGFREIFPDAQYVSVPVADGGEGTVEAMIAATQGAERHAWVTGPLGEKVNASWGISGDGKTAFIEMAAASGLELVPAEKRDPLVTTSRGTGELILQALESGATNIIIGIGGSATNDGGAGMVQALGAKLCDANGNEIGFGGGSLNTLNDIDISGLDPRLKDCVIRVACDVTNPLVGDNGASRIFGPQKGASEAMIVELDNNLSHYAEVIKKALHVDVKDVPGAGAAGGMGAALMAFLGAELKSGIEIVTTALNLEEHIHDCTLVITGEGRIDSQSIHGKVPIGVANVAKKYHKPVIGIAGSLTDDVGVVHQHGIDAVFSVLTSIGTLDEAFRGAYDNICRASRNIAATLAIGMRNAG,val_WT_idx002600,d-galactose +val_WT_idx001798,val,O=C(O)[C@@H]1C=CCN1,MNDFLLLLLVLFLGVPRSENHVINLEECFQEPEYENWLATASHGLTKTLNPKKIVIVGAGISGLTAAKLFREAGHEVVILEASDRVGGRIKTHREDGWYVDVGPMRVPQTHRIVREYIKKFNISLNPFRQTDENAWYLIKHVRQKMSANNPENFGYQLNPNERGKSASQLFDETLDKVTDDCTLQKEKYDSFSTKEYLIKEGKLSTGAVEMIGDFLNEEAGFHNSFLISVMDHFLFLNNSFDEITGGFDQLPERFFKDMDSIVHLNSTVEKIVHINNKVTVFYEGLSTNMRLVADYVLITATARATRLIKFVPPLSIPKTRALRSLIYASATKIILVCTDKFWEKDGIHGGRSITDLPSRVIYYPNHDFTNGIGVLLASYTWYSDSEFYTTLSDEKCVDVVMDDLVEIHNVSKDYLKSVCGKHVVQKWALDQYSMGAFSTYTPYQITHYSQMLAQNEGRIYFAGEYTAHPHGWIETSMKSAIREAINIHNA,val_WT_idx001798,nad+ +val_WT_idx001586,val,CCC=O,MTKKIKCALIGPGNIGTDLLAKLQRSPVLEPIWMVGIDPESDGLKRAREMGIKTTADGVDGLIPHMQADGVQIVFDATSAYVHADNSRKVNALGALMIDLTPAAIGPFCVPTVNLKEHVGKGEMNVNMVTCGGQATIPMVAAVSRVQPVAYGEIVATVSSKSAGPGTRKNIDEFTRTTAGAVEKVGGAKKGKAIIILNPAEPPLIMRDTVHCLLESEPDQAKITESIHAMIKEVQKYVPGYKLVNGPVFDGLRVSVYLEVEGLGDYLPKYAGNLDIMTAAAARTAEMFAEEILAGQLTLQPVHA,val_WT_idx001586,nadph +val_MD_idx003894,val,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MKIVLVLYDAGKHAADEEKLYGCTENKLGIANWLKDQGHELITTSDKEGETSELDKHIPDADIIITTPFHPAYITKERLDKAKNLKLVVVAGVGSDHIDLDYINQTGKKISVLEVTGSNVVSVAEHVVMTMLVLVRNFVPAHEQIINHDWEVAAIAKDAYDIEGKTIATIGAGRIGYRVLERLLPFNPKELLYYQHQALPKEAEEKVGARRVENIEELVAQADIVTVNAPLHAGTKGLINKELLSKFKKGAWLVNTARGAICVAEDVAAALESGQLRGYGGDVWFPQPAPKDHPWRDMRNKYGAGNAMTPHYSGTTLDAQTRYAEGTKNILESFFTGKFDYRPQDIILLNGEYVTKAYGKHDKK,val_MD_idx003894,nad+ +val_MD_idx004702,val,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MIMIMASKSSPHDLPDVSGLSIAVLGGTGDQGRGLARRFAMAGHEVILGERSAEAAQAVAAELGEGLPVRGMDNAGAAEAGDVVIVAVPWDGHRALLESLKDVLAGKIVVDCVNPLGFDKRGAYALPVEEGSAAEQAAAILPDSRVVAAFHHVSAVLLLDPEVEKVDLDVLVLGDDREATDVVRALAARIPGVRGVYGGRLRNAHQVEAFTANLISINRRYKAHAGIRITDI,val_MD_idx004702,methyl methanethiolsulfonate +val_MD_idx008419,val,N[C@@H](Cc1ccccc1)C(=O)O,MKTLSQAQSKTSSQQFSFTGNSSANVIIGNQKLTINDVARVARNGTLVSLTNNTDILQGIQASCDYINNAVESGEPIYGVTSGFGGMANVAISREQASELQTNLVWFLKTGAGNKLPLADVRAAMLLRANSHMRGASGIRLELIKRMEIFLNAGVTPYVYEFGSIGASGDLVPLSYITGSLIGLDPSFKVDFNGKEMDAPTALRQLNLSPLTLLPKEGLAMMNGTSVMTGIAANCVYDTQILTAIAMGVHALDIQALNGTNQSFHPFIHNSKPHPGQLWAADQMISLLANSCLVRDELDGKHDYRDHELIQDRYSLRCLPQYLGPIVDGISQIAKQIEIEINSVTDNPLIDVDNQASYHGGNFLGQYVGMGMDHLRYYIGLLAKHLDVQIALLASPEFSNGLPPSLLGNRERKVNMGLKGLQICGNSIMPLLTFYGNSIADRFPTHAEQFNQNINSQGYTSATLARRSVDIFQNYVAIALMFGVQAVDLRTYKKTGHYDARACLSPATERLYSAVRHVVGQKPTSDRPYIWNDNEQGLDEHIARISADIAAGGVIVQAVQDILPSLH,val_MD_idx008419,2-phospho-d-glycerate +val_WT_idx003335,val,O[C@@H]1[C@@H](O)[C@H](O)OC[C@H]1O,MKLPTLGKCVVRTLMGAVALGAISVNAQTLSSNSTGTNNGFYYTFWKDSGDASMTLLSGGRYQSSWGNSTNNWVGGKGWNPGNNSRVISYSGSYGVDSSQNSYLALYGWTRSPLIEYYVIESYGSYNPASCSGGTDYGSFQSDGATYNVRRCQRVNQPSIDGTQTFYQYFSVRNPKKGFGNISGTITFANHVNFWASKGLNLGNHNYQVLATEGYQSRGSSDITVSEGTSGGGTSSVGGASSSVNSSTGGGSSGGITVRARGANGSEHINLRVGGAVVANWTLGTSFQNYLYSGNASGDIQVQFDNDASGRDVVVDYIIVNGETRQAEDMEHNSAVYANGRCGGGSYSENMHCNGEIGFGYTYDCFSGNCSGGNGGSNSSAGNSSSGNTGGGGSNCSGYVGITFDDGPNSNTATLVNLLRQNNLTPVTWFNQGNNVASNAHLMSQQLSVGEVHNHSYTHPHMTSWTYQQVYDELNRTNQAIQNAGAPKPTLFRPPYGELNSTIQQAAQALGLRVVTWDVDSQDWNGASAAAIANAANQLQNGQVILMHDGSYTNTNSAIAQIATNLRAKGLCPGRIDPNTGRAVAPSSSGGSSSVALSSSSRSSSSAGGNTGGNCQCNWWGTFYPLCQTQTSGWGWENSRSCISTSTCNSQGTGGGGVVCN,val_WT_idx003335,l-tryptophan +val_MD_idx004315,val,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MIIGIPKEIKNNENRVAITPAGVVALTKAGHQILIEQGAGIGSGFEDVDYTAAGATIIPEAKDVWAKAEMVMAVKEPLSSEYGYFRKGLILFTYLHLAAEPELAKALVDSGVIAIAYETVEVNRTLPLLTPMSEVAGRMASQIGAQFLEKSKGGKGILLSGVPGVKRGKVTIIGGGVVGTNAAKIAVGLGADVTLIDLSADRLRQLDDQFGNDIQTLMSNPLNIAEAVKESDLVIGAVLIPGAKAPKLVTEEMIKSMTPGSVVVDVAIDQGGIIETVDQITTHDNPTYTKHGVVHYAVANMPGAVPRTSTIGLTNVTIPYAMQIANKGVEKAVAENPALALGVNVANGDVTYNAVARDLGYELVSVEDALKKTPVQA,val_MD_idx004315,l-glutamate +val_WT_idx011320,val,OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO,MVKVSPGKIGAVILQGSKVSLNFTVENDEGTPVKGTPFFNLKAQGKQQIYVVFEQAVIQPGEKATFNFEVKFDVPVGEAVAYFCFETDKAVCEERQVYIAGEGEAIYVAFVWHHHQAPQFYPDGSLKDEWAFIHVAKGDFYAYSGGPYKVHMETHKRIPGFIDVDHFSPSLLEQWLLFLSGKLRSSTATKEDVEGLLSFLREKIREGIVEPLGSVYAHTVLGLVLKKAKQRGLDEIAKKLIEWELREGLKIVEEALGRRPSGLWTPEMFWHMDLVDLYGSLGVRYTVLCEQHFTRAGGDKENIYEPYVVEDPISGRSVVVFFRDLKLSNWISFKVDFKNPEEADNEARRFVIELAKRREVAPGGIVTIALDGENWMIMPAYRKYAPYFLEKVLEYILESQVIRLTTLSKYLDQNPPKRVLDYIPSGSWVELSDKQWTGGAKDELWNEAMETLVYVESAYRLLEPEAERLLADPDSPLYRLFKAIAIAIDSDFYWYGELEREREFIKEWLAEARKIAGEILGNLKAREVGRTNNHAFIEIENRNLFSAKVRIVSEAKSRVDETSIIIPASSKVTLPVYVGDSNTLVRVVSGKVTLQVVGGVDGSPAPLSL,val_WT_idx011320,h2o2 +val_MD_idx004696,val,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MRVALLGGTGNLGKGLALRLATLGHEIVVGSRREEKAEAKAAEYRRIAGDASITGMKNEDAAEACDIAVLTIPWEHAIDTARDLKNILREKIVVSPLVPVSRGAKGFTYSSERSAAEIVAEVLESEKVVSALHTGPAARFANLDEKFDWDVPVCGDDDESKKVVMSLISEIDGLRPLDAGPLSNSRLVESLTPLILNIMRFNGMGELGIKFL,val_MD_idx004696,thiamine diphosphate +val_WT_idx005366,val,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSDRYAVIGRPINHTKSPLIHGLFAQASNQQLEYGAIEGSLDDFEAQVLQFRSEGGKGMNITAPFKLRAFELADRRSERAQLARAANALKFEDGRIVAENFDGIGLLRDIEENLGEPLRNRRVLLLGAGGAVRGALLPFLQAGPSELVIANRDMAKALALRNELDHSRLRISRYEALEGQSFDIVVNATSASLTADLPPLPADVLGEAALAYELAYGKGLTPFLRLAREQGQARLADGVGMLVEQAAEAFAWWRGVRPDTRAVINQLTIPLE,val_WT_idx005366,geranylgeranyl diphosphate +val_WT_idx006141,val,O=Cc1ccc(CO)o1,MSFGALRQLLLIACLALPSLAATNLPTADFDYVVVGAGNAGNVVAARLTEDPDVSVLVLEAGVSDENVLGAEAPLLAPGLVPNSIFDWNYTTTAQAGYNGRSIAYPRGRMLGGSSSVHYMVMMRGSTEDFDRYAAVTGDEGWNWDNIQQFVRKNEMVVPPADNHNTSGEFIPAVHGTNGSVSISLPGFPTPLDDRVLATTQEQSEEFFFNPDMGTGHPLGISWSIASVGNGQRSSSSTAYLRPAQSRPNLSVLINAQVTKLVNSGTTNGLPAFRCVEYAEQEGAPTTTVCAKKEVVLSAGSVGTPILLQLSGIGDENDLSSVGIDTIVNNPSVGRNLSDHLLLPAAFFVNSNQTFDNIFRDSSEFNVDLDQWTNTRTGPLTALIANHLAWLRLPSNSSIFQTFPDPAAGPNSAHWETIFSNQWFHPAIPRPDTGSFMSVTNALISPVARGDIKLATSNPFDKPLINPQYLSTEFDIFTMIQAVKSNLRFLSGQAWADFVIRPFDPRLRDPTDDAAIESYIRDNANTIFHPVGTASMSPRGASWGVVDPDLKVKGVDGLRIVDGSILPFAPNAHTQGPIYLVGKQGADLIKADQ,val_WT_idx006141,3-phospho-d-glycerate +val_WT_idx011628,val,CN=C(O)Oc1cccc2c1OC(C)(C)C2,MDQPFKPDRRQLLAGATLLLGASHWPVFASTDAIEPQPYFASVKRAVEQLAAMGQPIADADMARLASLFSREDAEAVIAAEALLERYTLARVTLDKGGMGAAALGGAKRHLVEQGWTAFLVRVSNPSSLTQAFEIYSGSAMPARMFPQASKLAAEQKAYLADTVRKEALIERMWLMSQIEASPVLSGNVVEYKIATIYSRDRGRKTARLGFGAGILQDNPTWGAVSRASVANPLVTDFVSQPSRDIQLQILDDDGVGCMASLMIHDANKHIYPPQVMRLAPDLAFQPHIYRADGETVRLPDGEYHIMVRRGPEYLVQRATVRVSASDARIAVRLKRWIDPAKWGWYSGDTHLHAAGCAHYMLPTEGVAPETMIRHIRGEALSVGEVLTWAGGYSYQKQFFSGAAISPEARLEHPQLQAANNADWKPMPTPKDRESMLRYDLEISGFPSSLSGHLILMRLKELSYPGTHAVEDWPSWNLPVAKWAKAQGALVGYAHCSFGMIVGTNALPNYEIPTFNSVGTNEAIVGVTHGAVDFLAGCNGPPAAELNAWYHLLNCGYTLMMAGETDYPCTVPSVDSRPGIGRTYVKLPQRPVDDAGYSAWVDGLENGHLYWGDGRTHFLHFTVNGRESGKQPLAFVRASNVRVSATIAAMLELTPSPETVQNASEEPWHIEHARIGNSRKVAVELIVNGVAVKRQEMLADGSLQQISFKEKIDRSSWIAMRVLGSGHTYPVFVTIGNKPIRASRRSAEWLRTCVDALWNEKHSLIRDTELADAAAAYDHARQTYDRIIAESDLT,val_WT_idx011628,6-hydroxynicotinate +val_MD_idx006377,val,C=C(C)CCOP(=O)(O)O,MLTILKLGGSILSDKNVPYSIKWDNLERIAMEIKNALDYYKNQNKEIKLILVHGGGAFGQPVAKKYLKIEDGKKIFINMEKGFWEIQRAMRRFNNIIIDTLQSYDIPAVSIQPSSFVVFGDKLIFDTSAIKEMLKRNLVPVIHGDIVIDDKNGYRIISGDDIVPYLANELKADLILYATDVDGVLIDNKPIKRIDKNNIYKILNYLSGSNSIDVTGGMKYKIDMIRKNKCRGFVFNGNKANNIYKALLGEVEGTEIDFSE,val_MD_idx006377,2-c-methyl-d-erythritol 4-phosphate +val_WT_idx008259,val,CS(=N)(=O)CC[C@H](N)C(=O)O,MNIRSFRKEDWMQVKEIYEQGIATGQATFETTAPSFEKWESTIAANLCLVAENEEGIQGWCKISKVSDRCVYEGVGEVSVYVRDVSRGKGVGKKLLQAMIKESEAKGFWTLTAGIFPENIPSLRLHQSVGFREVGIRQRIGKLNGVWRDVVLLERRSPVVGID,val_WT_idx008259,d-fructose 1-phosphate +val_WT_idx006087,val,CO,MAIPDEFDIIVVGGGSTGCCIAGRLGNLDPNVTVALIEGGENNLNNPWVYLPGVYPRNMRLDSKTATFYEARPSKALNGRRAIVPCANILGGGSSINFLMYTRASASDYDDWESEGWTTDELMPLIRKLETYQRPCNNRELHGFDGPIKVSFGNYTYPTCQDFLRACESQGIPYVDDLEDFKTSHGAEHWLKWINRDLGRRSDTAHAYIHPTMRNKQNLFLITSTKCDKVIIEDGKAVAVKTVAMKPVNTKKCHGRTYKARKQIVVSCGTISSPLVLQRSGIGAAHHLRSVGIKPIVDLPGVGENFQDHYCFFTPYYVKPGVPTFDDFVRGDPVAQKSAFDQWYSNKDGPLTTNGIEAGVKIRPTEEELATADEDFRAGYADYFENKPDKPLMHYSVISGYFGDHTKIPNGKFMTMFHFLEYPFSRGFVRVTSANPYDAPDFDTGFLNDERDLWPMVWAYKKSRETARRMESFAGEVTSHHPLFKVDSPARAKDLDLETCNAFAGPNHLTANLYHGSWTVPIEKPSGKNTQHVSSNQVEIFSDIEYSAEDDEAIVNYIKEHTETTWHCLGTCSMAPREGSKIAPKGGVVDCRLNVHGVQNLKVADLSICPDNVGCNTYSTALTIGEKCATLVAEDLGYSGSDLDMTIPNFKLGTYEETGLARF,val_WT_idx006087,atp +val_WT_idx011996,val,CC(C)(O/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12)c1csc(=N)[nH]1)C(=O)[O-],MNVILNRRTFLLASAVVSASYSLGTLAGANRDDASFQDRLAKLEQQLNGRLGVCAIDTANGAQLGYRANERFAMNSTFKVMLASAFLARSQDEPGLLEERLTYTRADLVTYSPVTEKHVSTGMTVAELCAAGIQYSDNTAANVLMKKLGGPEAVTAFARSIGDTHFRLDRWETELNSAIPGDPRDTSTPQAMAMSLQRLALGDMLAADKQHQLQAWLKGNTTGGKRIRAGVPAGWQVGDKTGTGDYGSANDVAILWPPRRAPVVLALYSALENQQAEARNDVLADAARIVAEWVTG,val_WT_idx011996,nadp+ +val_WT_idx012759,val,CC(=O)C(=O)[O-],MTVTTLDSLSERRGADVLLEVLRSEGVRYIFGNPGTTELPLIDALTDAPDIAYVLALQEASAVAMADGYAQGARRPGFLNLHTAGGLGHGMGNLLNAQISGTPLVVTAGQQDSRHVITDPLLFGDLTTIAAPTVKWAREVTHADQLPVLLRRAFHDSAAAPSGPVFLSLPMDVMEAMTAAPLGEISTIDHHAVAGSLDRLADHLAGIAPGRLALIAGDEVDASDASTQAVRLADLLAAPVYGSSWPAHIPFPTAHPLWMGNLPTKASGIAEILGRYDAVFALGGKSLITVLYTEGSAVPPGTQVFQLSADARDLGRTYATQLSTVGNVRASLDVLLPLLEARLAPHAETYARLRREAVAAYDARRAALEAKADAAFADPVIHPLVAAREIGRAVGSDIAIIDEAPATLGHLRTILHSTWTRQYSSIRGGVLGWGMPASVGFSLGLDRAPVVCIVGDGAAMYSPQALWTAAHEGLPVTFVVINNAEYNILKQFMKSQTHYASVRANRFIAMDLTEPRIDFLALATSMGVPSRRVERAADIAGAVEAGIRSGAPNLVEVVVSAA,val_WT_idx012759,dihydrofolate +val_WT_idx001260,val,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MGTEVKATRTVVSLRKFHISEEYGFILPEPLMDLPVYYKPWMDIGRNVTELISSHSLRLRIHNMPLLTTDLLRTHRELRLAHLTLSVMAMGYVWQEGEKETVKMLPQTLSVPFCDVSRRLGLPPILIHADTVLANWKKTNPNGPFTMENLELLLSLPGGQSLRGFFLVTLLVELAAVPGLKAIIDVINGVHYNDIERVTKALDVICQSIDSMKQALKRMHEYVDPSIFYGVIRIFLSGWKDNPSMAEGLVYEGVDDQPMEFSGGSAAQSSILHCLDELLGIQHEGNNGAFLKRMRDYMPPSHKQFIQEISICPSLRDFVLQQADERLTHAFDKCVAGLVDFRNCHINIVTRFITIPASRAKQLRANKQNLMEELDTISRAPTALEERGTGGSGIMTFLKTVRNETKDSSISVFTNGNQEPPMEEIEKSASELTIE,val_WT_idx001260,p-nitrobenzaldehyde +val_WT_idx004617,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MANKDHAPEHYVTRILAEATLDGARPVVRWRDTVITGTQLDRSVRRVVTALREAGVARDHAVAVLTQVNSPWMLIVRYAAHLVGASVVYITGANHGIVTHELPVATRVRMLREAGASVLVFDESNAQLAETVDETVRDKLVLCGLGHPASGTVSVDGRPVDDVSVDFTPEAPELAMVLYTSGTTGQPKGVCRSFGSWNAAALRGAAYPRPVFLTMTAVSQTVAMIVDTVLAAGGSVLLRERFDPADFLRDVGEHRVTETFMGVAQLYAILGHPDARTADLSSLRHVLYLGCPASPERLREAAALLPGVLAQSYGSTEAGRITVLRAADHERPELLATVGRAVPGVTIAIRDPETGHDLPVGEIGEVVVHGPEVMAGYVADPEHTARVIRDGWVHTGDFGSVDERGYVRLFGRMREVVKVQDTRVSPTEVEKVLVGCPGVVDACVYGHRGPDLIEELHAAVVLGTEGAPSFDTLRDHVARAMTPTHAPIRFVRWRRFPINNTGKVNRLRVREVSAEARGDSPDVLVDR,val_WT_idx004617,nadh +val_MD_idx005791,val,CSCC[C@H](N)C(=O)O,MRNIIVKKLDVEPIEERPTEIVERKGLGHPDSICDGIAESVSRALCKMYMEKFGTILHHNTDQVELVGGHAYPKFGGGVMVSPIYILLSGRATMEILDKEKNEVIKLPVGTTAVKAAKEYLKKVLRNVDVDKDVIIDCRIGQGSMDLVDVFERQKNEVPLANDTSFGVGWAPLSTTERLVLETERFLNSDELKNEIPAVGEDIKVMGLREGKKITLTIAMAVVDRYVKNIEEYKEVIEKVRKKVEDLAKKIADGYEVEIHINTADDYERESVYLTVTGTSAEMGDDGSVGRGNRVNGLITPFRPMSMEAASGKNPVNHVGKIYNILANLIANDIAKLEGVKECYVRILSQIGKPINEPKALDIEIITEDSYDIKDIEPKAKEIANKFLDNIMEVQKMIVEGKVTTF,val_MD_idx005791,adp +val_MD_idx001151,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKIYTKNGDKGQTRIIGKQILYKNDPRVAAYGEVDELNSWVGYTKSLINSHTQVLSNELEEIQQLLFDCGHDLATPADDERHSFKFKQEQPTVWLEEKIDNYTQVVPAVKKWILPGGTQLASALHVARTITRRAERQIVQLMREEQINQDVLIFINRLSDYFFAAARYANYLEQQPDMLYRNSKDVFR,val_MD_idx001151,p-nitrobenzaldehyde +val_WT_idx007352,val,O=C(O)C(=O)CC1(C(=O)O)C=CC(O)C=C1,MTTMANSGTKNRMLIVGGTGGTGSWFAKYFKEHGFLVSIWGPSGKVEVAERLGVKFARDLMAEVAKSDVVLLSVPIKETAKVVEEVAPRMRPGSLLMDVTSLKAEPMKAMLRWAPDGVEVLGTHPMFGPTIPTIRGQTVILVPAAGRCDEWLLPMEEIFQEDGARVEVLGAEEHDRIMAVVQALTHFAYISIGSTLRSLDFDIAHSRRLMSPVYEIMIDFVGRILAQSPELYSSIQENPEAKRVREAYIEECQRLSKLADTGNSEGFMEAMRSAADHFDEREVALARSDRLISLWIDHREGKRRGLEPRW,val_WT_idx007352,cephapirin +val_WT_idx013392,val,N=C(O)NOC[C@@H](N)C(=O)O,MIRMRTPSTLPFTKMHGAGNDFVVLDLRDGPDPSPELCRALADRHKGVGCDLVLGIREPRSARAVAAFDIWTADGSRSAQCGNGARCVAAWAVRAGLARGPRFALDSPSGTHEVDVLDADTFRVALAVPRFAPESIPLFGHDGEQDLYEADLGDGTRVRFAAVSMGNPHAVIEVDDTATAPVARVGRAVQASGLFLPTVNVGFARVESRDRVHLRVHEYGAGETLACGSGACAAAAVLMRRGRVDRNVSVVLPGGELRISWPDDAADVLMTGPAAFVYEGTFLHASV,val_WT_idx013392,(aminomethyl)phosphonate +val_WT_idx012333,val,Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1,MSVAGGEIRGDTGGEDTAAPGRFSFSPEPTLEDIRRLHAEFAAERDWEQFHQPRNLLLALVGEVGELAELFQWKTDGEPGPQGWSPRERAALQEELSDVLIYLVALAARCRVDLPLAVLSKMDINRRRYPAHLARSSSRKYTELPHGAISEDQAVGPADIPCDSTGQTST,val_WT_idx012333,4-hydroxy-2-nonenal +val_WT_idx001749,val,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MRDVFEMMDRYGHEQVIFCRHPQTGLKAIIALHNTTAGPALGGCRMIPYASTDEALEDVLRLSKGMTYKCSLADVDFGGGKMVIIGDPKKDKSPELFRVIGRFVGGLNGRFYTGTDMGTNPEDFVHAARESKSFAGLPKSYGGKGDTSIPTALGVFHGMRATARFLWGTDQLKGRVVAIQGVGKVGERLLQLLVEVGAYCKIADIDSVRCEQLKEKYGDKVQLVDVNRIHKESCDIFSPCAKGGVVNDDTIDEFRCLAIVGSANNQLVEDRHGALLQKRSICYAPDYLVNAGGLIQVADELEGFHEERVLAKTEAIYDMVLDIFHRAKNENITTCEAADRIVMERLKKLTDIRRILLEDPRNSARR,val_WT_idx001749,ecgonine methyl ester +val_MD_idx004450,val,NCCCCN,VPTLQRDVAIVGAGPSGLAAATALRKAGLSVAVIEARDRVGGRTWTDTIDGAVLEIGGQWVSPDQTALISLLDELGLKTFERYREGESVYISSAGERTRYTGDSFPTNETTKKEMDRLIDEMDDLAAQIGAEEPWAHPLARDLDTVSFKQWLINQSDDAEARDNIGLFIAGGMLTKPAHSFSALQAVLMAASAGSFSHLVDEDFILDKRVIGGMQQVSIRMAEALGDDVFLNAPVRTVKWNESGATVLADGDIRVEASRVILAVPPNLYSRISYDPPLPRRQHQMHQHQSLGLVIKVHAVYETPFWREDGLSGTGFGASEVVQAVYDNTNHEDDRGTLVAFVSDEKADAMFELSAEERKATILASLARYLGPKAEEPVVYYESDWGSEEWTRGAYAASFDLGGLHRYGADSRTPVGPIHFSCSDIAAEGYQHVDGAVRMGQRTAADIIARSKA,val_MD_idx004450,d-phenylalanine +val_MD_idx008156,val,CC(O)=N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(O)(C(=O)O)C[C@@H]1O,MKDFSKYRGVFPAFYACYDDNGEVSPERVQQLTEYHLKKGVKGVYVNGSSGECIYLSVAERKMVLENVMKVAKGKLTVIAHVACNNTKDSVELAKHAESMGVDAIAAIPPIYFKLPDYSIAKYWNAISAAAPHTDFVIYNIPQLAGTALSASLYQQMLDNQQLIGVKNSSMPVQDIQIFKSLGGDDHLVFNGPDEQFISGRVMGAIGGIGSTYGAMPDLFLKLNSFLKAGDLKNANKLQFMINEVIYKLAGGHGNMYALIKEVLRENEDLDIGSVRLPLEPLAPEDQQLVAEAIALINKTRAAFN,val_MD_idx008156,"d-ribulose 1,5-bisphosphate" +val_MD_idx001172,val,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MLQSLNHLTLAVSDLQKSVTFWHELLGLTLHARWNTGAYLTCGDLWVCLSYDEARQYVPPQESDYTHYAFTVAEEDFEPLSQRLEQAGVTIWKQNKSEGASFYFLDPDGHKLQLHVGSLAARLAACREKPYAGMVFTSDEA,val_MD_idx001172,p-nitrobenzaldehyde +val_MD_idx006976,val,O=[N+]([O-])c1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1,MSVAYNPQTKQFHLRAGKASYVMQLFRSGYLAHVYWGKAVRDVRGARAFPRLDRAFSPNPDPSDRTFSLDTLLQEYPAYGNTDFRAPAYQVQLENGSTVTDLRYKTHRIYKGKPRLNGLPATYVEHEQEAETLEIVLGDALIGLEVTLQYTAYEKWNVITRSARFENKGGERLKLLRALSMSVDFPTADYDWIHLPGAWGRERWIERRPLVTGVQAAESRRGASSHQQNPFIALVAKNADEHQGEVYGFSFVYSGNFLAQIEVDQFGTARVSMGINPFDFTWLLQPGESFQTPEVVMVYSDQGLNGMSQTYHELYRTRLARGAFRDRERPILINNSEATYFDFNEEKIVNIARTAAELGIELVVLDDGWFGERDDDRRSLGDWIVNRRKLPNGLDGLAKQVNELGLQFGLWVEPEMVSPNSELYRKHPDWCLHVPNRPRSEGRNQLVLDYSREDVCDYIIETISNVLASAPITYVKWDMNRHMTEIGSSALPPERQRETAHRYMLGLYRVMDEITSRFPHILFESCSGGGGRFDPGMLYYMPQTWTSDNTDAVSRLKIQYGTSLVYPISAMGAHVSAVPNHQVGRVASLKTRGHVAMSGNFGYELDITKLTETEKQMMKQQVAFYKDVRRLVQFGTFYRLLSPFEGNEAAWMFVSADRSEALVAYFRVLAEANAPLSYLRLKGLDSNQDYEIEGLGVYGGDELMYAGVALPYRSSDFISMMWRLKAVQQ,val_MD_idx006976,p-nitrophenyl-beta-d-glucoside +val_WT_idx000865,val,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MSSKLHCVKLNDGHFIPALGFGTYKPKEVPKSKSLEAAHLAIDVGYRHIDTASAYQVEEEIGQAIQSKIKAGVVKREDMFITTKLWCSCFRTEMVRPALEKSLKNLQLDYVDLFLIHYPVPIKSSVDESPLDEKGKFLLDTVDFCDTWEMLEKCKDAGLVKSIGVSNFNHKQLERLLNKPGLKYKPVCNQVECHLYLNQSKLLDYCKSKDIVLVAYGALGTQRYKEWVDQNSPVLLDDPILCDVAKKNKRSPALIALRYLFQRGVVPLAQSFKENEMRENLQVFEFQLSPEDMKTLDGLNKNFRYLSAEFLADHPEYPFSEEY,val_WT_idx000865,nadph +val_WT_idx013498,val,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O,MNILVTGGAGFIGSHVVDKLIENGYGVIVVDNLSSGKVENLNRNALFYEQSIEDEEMMERIFSLHRPEYVFHLAAQASVAISVREPARDAKTNIIGSLVLLEKSIKYGVKKFIFSSTGGAIYGENVKVFPTPETEIPHPISPYGIAKYSTEMYLEFFAREYGLKYTVLRYANVYGPRQDPYGEAGVVAIFTERMLRGEEVHIFGDGEYVRDYVYVDDVVRANLLAMEKGDNEVFNIGTGRGTTVNQLFKLLKEITGYDKEPVYKPPRKGDVRKSILDYTKAKEKLGWEPKVSLEEGLKLTVEYFRKTLE,val_WT_idx013498,amikacin +val_WT_idx008684,val,CC(O)=N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,MSEKLTGRVTVPTDVDMIQETKEIAERWGADALRDCDGTDMPDELKKMPAKIYSTYYTTRKDNAWANANPDEVQQVYLMTEFYTAMSQGELRIPLMKHLYKDQLKPNTIHDIKRWWEVVDRTTGEPLVLDAWEYDENNQEVIILNPDHFHDYTVSFLAFIIWDPVHMYNFITNDWQDVEHQITYDVRQPKTQKYVIEKLKRWMKENPDSDVVRFTTFFHQFTLVFNEFAKEKFVDWFGYSASVSPYILEQFEKEVGYKFRPEYIIDQGYHNNTNRVPSKEFRDFQEFQQREVAKLMKVLVDICHDNDKEAMMFLGDHWIGTEPFGEYFKHVGLDAVVGSVGNGTTLRLISDIPGVKYTEGRFLPYFFPDVFHEGGDPIKEAKVNWVTARRAILRKPVDRIGYGGYLKLALDFPEFIQYIEEVCDEFRLLYDNMGGQSPYSHFKVGVLNSWGKIRSWGTHMVAHAIDYKQTYSYAGVLEALSGMPFDVEFISFEDVIKNPVILNECGVVINVGDAYTGPSGGAYWTNEKVSSAVKAFVAQGGGFIGVGEPSACEHQGRYFTLANVLGVNKEIGFSMSTDKYNWDEHSHFITEDSNESINFGEGMKNIYALDGAQILRKDGQDVQMAVNQFGDGRSVYISGIPYSFENSRMLYRAIFWAAGMEQEMKKWYSSNYNVEVNYYPATKKYCIVNNTYEPQETMIYDGLGREYSMKLKANDILWFTFLED,val_WT_idx008684,n(omega)-(l-arginino)succinate +val_MD_idx000453,val,[Cu+2],MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGLTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVFHYPNQQRGAILWYHDWAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTTNEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDPHK,val_MD_idx000453,glycol +val_WT_idx006116,val,OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,MSAPRLRNWAGNIAFRPRRYVQPRDLDELVEIIRVSDQVRVLGTGHSFNPIADTTGTLISLDHLPREVRVMPGRTAVSAGTRYGDLAFPLHEAGWALANVGSLPHISIAGACATATHGSGDRNGCLATAVAGMTGVDGTCRVFHLTAESPEFPGAVVHLGALGAVTEIELVTEPTFTVRQWVYEDAPLDNVFADLDDVTSAAYSVSIFTTWDPPTARQIWLKERVAAGRPDPPARRWGGRLAERDHNPVPGMPPENCTPQLGRIGPWHERLPHFRLDVTPSAGDELQSEYFVPRAAAVEAYRALRHIGSRIAPVLQISEIRTVAADELWLSPAYHRPSVAFHFTWIADEEAVRPVVSEVERALAPLQPRPHWGKLFTMDPAVVRAAYPRFDDFVALAERYDPEGKFQNDFLRRFFAG,val_WT_idx006116,glycerate 3-phosphate +val_WT_idx007198,val,COc1cc(C=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)O)ccc1O,MPVDISSLPCQGQTVCVTGAGGFIASWIVKLLLEKGYSVKGTVRNPADPKNSHLRELEGAQERLTLCKADILDYESLKMAIQGCDGVFHTACPITDDPDMVMAPAVNGTKNVIMAAAETKVRRVVVTSSIGTVYMDPNRSPDVVVDESCWSDLEFCKSTKNWYCYGRTVAEQVAWDVAKKKGVDLVVVNPVMVLGPLLQPTVNASIGHILKYLTGSAKTYANSVQAYVHVRDVALAHILVFETPSASGRYICAERMLHRGEVVEILAKFFPEYPIPTKCSDEKNPRKQPYKFTNQKIKDLGIEFTPVKQCLYETVKSLQEKGHLPIPKQAQDSSVVGISKY,val_WT_idx007198,l-asparagine +val_MD_idx007243,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MNPERSERIEIPVLPLRDVVVYPHMVIPLFVGREKSIRCLEAAMDHDKKIMLVAQKEASTDEPGVNDLFTVGTVASILQMLKLPDGTVKVLVEGLQRARISALSDNGEHFSAKAEYLESPTIDEREQEVLVRTAISQFEGYIKLNKKIPPEVLTSLNSIDDPARLADTIAAHMPLKLADKQSVLEMSDVNERLEYLMAMMESEIDLLQVEKRIRNRVKKQMEKSQREYYLNEQMKAIQKELGEMDDAPDENEALKRKIDAAKMPKEAKEKAEAELQKLKMMSPMSAEATVVRGYIDWMVQVPWNARSKVKKDLRQAQEILDTDHYGLERVKDRILEYLAVQSRVNKIKGPILCLVGPPGVGKTSLGQSIAKATGRKYVRMALGGVRDEAEIRGHRRTYIGSMPGKLIQKMAKVGVKNPLFLLDEIDKMSSDMRGDPASALLEVLDPEQNVAFSDHYLEVDYDLSDVMFVATSNSMNIPAPLLDRMEVIRLSGYTEDEKLNIAKRHLLPKQIERNALKKGELTVDDSAIIGIIRYYTREAGVRGLEREISKLCRKAVKQLLLDKSLKHIEINGDNLHDYLGVQRFDYGRADNENRVGQVTGLAWTEVGGDLLTIETACVPGKGKLTYTGSLGEVMQESIQAALTVVRARAEKLGINPDFYEKRDIYVHVPEGATPKDGPSAGIAMCTALVSCLTGNPVRADVAMTGEITLRGQVLPIGGLKEKLLAAHRGGIKTVLIPFENKRDLEEIPDNVIADLDIHPVKRIEEVLTLALQNEPSGMQVVTAK,val_MD_idx007243,l-glutamine +val_WT_idx010947,val,CCOP(=O)(OCC)Oc1ccc([N+](=O)[O-])cc1,MGKLVALTLLGACLALIGERLLNFRERVSTTREIKATEPQNCHLIEGLENGSEDIDILPSGLAFISTGLKYPGMPAFAPDKPGRIFLMDLNEQNPEAQALEISGGLDQESLNPHGISTFIDKDNTAYLYVVNHPNMDSTVEIFKFEEQQRSLIHLKTLKHELLKSVNDIVVLGPEQFYATRDHYFTSYFLVLLEMILDPHWTSVVFYSPKEVKVVAQGFSSANGITVSLDQKFVYVADVTAKNIHIMKKHDNWDLTPVKVIQLGTLVDNLTVDPATGDILAGCHPNPMKLLIYNPEDPPGSEVLRIQDSLSDKPRVSTLYANNGSVLQGSTVASVYHKRMLIGTIFHKALYCDL,val_WT_idx010947,d-galactose +val_WT_idx012006,val,CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@H]12)c1ccco1,MPTPQKHSTQSTNFEINLKHHGGKLGVTGSCHELCINSNGNKHGILIDCGLFQGKDAKDKHGNDKKLDIEFPISHLKALILTHTHIDHIGRLPWLLTKGFKQPIYCTPATAELVPLMLDDGLKLQLGLNKGQRERVLELIRKQIKPIPYNQWHRIKLTSTMVPSHSKSSCSSLKAKRPESLNLLLRFQPAGHILGSAYVEIKLPNDEIVVFSGDLGPSNTPLLPDPISPKRADLLVIESTYGNKLHDSVETRAKRLQEIIERSLQDGGAIIIPAFSVGRTQELLFDIEHLIHHNKIDSKIPIILDSPLANKVTKQYRRFKKLWSKEAKTKLNNQRHPLNFEQCITIESHKEHMQIVNRLKSTAKPCIIVAASGMCAGGRVMNYLEALLPDKRTDIILAGYQAHGTLGRDLQNQRSTVWIDNQPVDVNAQIHTMSGYSAHADQADLIKFVDGIEEGRKEVVVVHGEDNVREEFERVLEARNYTLR,val_WT_idx012006,lupanine +val_WT_idx009295,val,N[C@@H](CC(=O)O)C(=O)O,MKLAKRVASLTPSATLAITAKAKELKAAGYDVIGLGAGEPDFNTPQHIIAAAIKTMNEGHTKYTPSGGLPALKEEIIKKFARDQGLSYEPAEIIVCVGAKHALYTLFQVLLDEGDEVIIPTPYWVSYPEQVKLAGGVPVYVEGLEENDFKMTPDQLKQAITPKTKAVIINSPSNPTGMIYTAEELKALGEVCLAHGVLIVSDEIYEKLIYGGAKHVSIAELSPELKEQTIIINGVSKSHSMTGWRIGYAAGPKDIIQAMTDLASHSTSNPTSIAQYAAIAAYSGPQEPVEQMRQAFEERLNIIYDKLVQIPGFTCIKPQGAFYLFPNARKAADMAGCRTVDEFVAALLEEAKVALVPGSGFGAPDYVRLSYATSLEALETAIERIRRFMEARA,val_WT_idx009295,o-phospho-l-serine +val_WT_idx014021,val,C=C(CC(=O)O)C(=O)O,MKIHEYQGKELLKKFGVTVPRGIPAFSVDEAVAAAEKLGGPVWVVKAQIHAGGRGKGGGVKLAKSIDEVRQLSSEILGMQLVTHQTGPEGQKVNRLLIEEGADIKKEYYVGIVTDRSSQRVCVMASSEGGMDVEEVAEKTPEKILKVFVDPAKGFTDDEARELARGIGVPDASVEKAAVEFQKLYQAYWDTDSSLAEINPLILTGSGDIIALDAKFNFDSNALFRHPEIVEYRDLDEEDPAEIEASKFDLAYIQLDGNIGCLVNGAGLAMATMDTIKLFGGEPANFLDVGGGATAEKVTEAFKIMLKNKEVKAILVNIFGGIMRCDVIAEGVIAACKAVNLSVPLVVRMKGTNEEMGKKMLAESGLPIISADTMAEAATKVVAAVK,val_WT_idx014021,nicotinamide +val_MD_idx003719,val,C=C(C)[C@@H]1CC=C2[C@H](O)CC[C@@H](C)[C@@]2(C)C1,MQFFSLVSIFLFLSFLFLLRKWKNSNSQSKKLPPGPWKIPILGSMLHMIGGEPHHVLRDLAKKYGPLMHLQLGEISAVVVTSRDMAKEVLKTHDVVFASRPKIVAMDIICYNQSDIAFSPYGDHWRQMRKICVMELLNAKNVRSFSSIRRDEVVRLIDSIRSDSSSGELVNFTQRIIWFASSMTCRSAFGQVLKGQDIFAKKIREVIGLAEGFDVVDIFPTYKFLHVLSGMKRKLLNAHLKVDAIVEDVINEHKKNLAAGKSNGALGGEDLIDVLLRLMNDTSLQFPITNDNIKAVIVDMFAAGTETSSTTTVWAMAEMMKNPSVFTKAQAEVREAFRDKVSFDENDVEELKYLKLVIKETLRLHPPAPLLVPRECREDTDINGYTIPAKTKVMVNVWALGRDPKYWDDAESFKPERFEQCSVDFFGNNFEFLPFGGGRRICPGMSFGLANLYLPLAQLLYHFDWKLPTGIMPRDLDLTELSGITIARKGGLYLNATPYQPSRE,val_MD_idx003719,cholesterol +val_WT_idx010621,val,CCCCCC(O)=N[C@H]1CCOC1=O,MNRRELLKSGLLAGTLSFMPFSNVFAETKLFSEKTEDDLSGFKKIKLGELELFILTDGYIHEENLISFAPRGNVAELKTILKDNFRADHYIDMAINILLVKTKEKLILMDTGMGIFADERTGFLLKSLQKAGFSAHDITDIFLSHAHPDHIGGVVDKQNKLVFPNASIFISKIEHDFWINASIKDFNNSALKAHPERLNQIIPALQNILKAIQPKLKFYDLNKTLYSHFNFQLAPGHTPGLTVTTISSGNEKLMYVADLIHSDVILFPHPDWGFSGDTDLDIATASRKKFLKQLADTKARAFTSHLPWPGLGFTKVKAPGFEWIPESFMN,val_WT_idx010621,nadp+ +val_WT_idx005269,val,OC1C=CCCC1,MDPKHQRAALNDGHSIPVLGLGTYAPDAVPKSEAGEATKIAIDVGYRHIDSSHAYQNEEEVGLAIRSKITDGTVKREDIFYTSKLWCTFFRPELVRTGLEQSLKKLQLDYVDLYLMHYPAAMKPGKELYPKDEQGKIMHDTVDICATWEAMEKCKDAGLAKSIGVSNFNHRQLEMILSKPGLKYKPVCNQVECHLYLNQSKLLDFCKSKDIVLVAYGALGSSRDPKWVDQSYPVLLEDPVICALAKKHKRSPALIALRYQLQRGVVVLAKSFIEKEIKENIQVFEFQLSSEDMKALDGLNKNLRYYPADL,val_WT_idx005269,atp +val_WT_idx003579,val,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)Cc3cccs3)[C@H]2SC1,MSIQHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVEYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDRWEPELNEAIPNDERDTTMPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW,val_WT_idx003579,"benzo[a]pyrene-7,8-diol" +val_WT_idx001562,val,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MQVFDMIINGKPVRAGSTFDVVNPATGEVFARVQAGDASHVDQAVAAARAAFPGWSRTPDAERKRLMHALGAALEAHMPELMELVTKEAGKPLGGLNGVGSGMEVGGAIAWTHVTADLELPVEVIQDNDDARIEVHRKPLGVVGSITPWNWPLMIAIWHVIPALRAGNTVVIKPSGMTPTATIRFVELANAILPPGVLNIVTGESGVGSAIAKHPDINKIVFTGSTPTGKNIMQNAAGNLKRLTLELGGNDAGIVLPDVDPKAIAPKLFGVGFHNNGQTCACLKRLYVHDSIYEKVCAELARIAKETVVGDGLVEGTELGPVQNKAQLDFVQELVEDARAHGARILSGGKARSGGGFFFEPTVIADAKDGMRVVDEEQFGPVLPVIRYSDIEEVIARANNNENGLGGSIWSKDHAKAAELALRLECGTAWVNEHGAVQPDAPFGGVKQSGLGVEFGRYGLEEYTSIQTLKIMKA,val_WT_idx001562,shikimate +val_WT_idx005755,val,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSDIIWTKTDEAPLFASYSLFPIVQSFLKKGGIEIEQVDISLAGRILAAFDDILDGSHEDGLKILGELTTSKEANIIKLPNISATIPQLNAAISELRSLGFNIPTYPNEIKNENDKNVASRYAKVLGSAVNPVLRQGNSDRRCVRAVKEFARSNPHDIGKWSKEVKTRVAYMQKGDFYANERSIISERDDTFLVKFKGEDGTEKTLKELEILRGEVVDATFMSVKELDKFYEKAFKEAKQQGLLVSLHLKATMMKVSDPVIFAHAIEVFFKEAFLEFGEIFADLGVKAQNGLKDIFAKISSLNEPLRAKILAKFGEILDDSASLAMVDPSQGITNFHVPNDVIIDASMPAMIRNSGKMRGKDGKEEQTLAIIPDRTYATLYEACIEELKENGALDVRTIGSVSNVGLMAKKAEEYGSHDKTFIAQSDGEFIVSSKNGDEIFRFGVQKGDIFRMTQAKDDAIEAWINLALKRAKEAKEPLIFWLDAARAHDINLIKKLKRRLGEFEAANIKFEILDYAAACKKTLETIRSGKNVISVSGNVLRDYLTDLFPILELGTSSKMLSVVPLLSGGAMFETGAGGTAPMLAKDMIASNHLDWDSLGEYLALIASLEHLSASRGDKKAEILSRTLNAAVAAYLKNNRSPKSGVKSPDARASHFYLALYWADELARNGAKLAVKFSQTARDLSQNEAEILKELCDVQGISVDFGGYFMPDETKATQIMRPSKILNQIIG,val_WT_idx005755,atp +val_MD_idx004937,val,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MASSMRSLFSDHGKYVESFRRFLNHSTEHQCMQEFMDKKLPGIIGRIGDTKSEIKILSIGGGAGEIDLQILSKVQAQYPGVCINNEVVEPSAEQIAKYKELVAKTSNLENVKFAWHKETSSEYQSRMLEKKELQKWDFIHMIQMLYYVKDIPATLKFFHSLLGTNAKMLIIVVSGSSGWDKLWKKYGSRFPQDDLCQYITSDDLTQMFDNLGLKYECYDLLSTMDISDCFIDGNENGDLLWDFLTETCNFNATAPPDLRAELGKDLQEPEFSAKKEGKVLFNNTLSFIVIEA,val_MD_idx004937,l-ornithine +val_MD_idx008788,val,C[C@@H]1OC(O)[C@@H](O)[C@H](O)[C@@H]1O,MSRIFPMRIGEKRFIEDYPKVGIRPTIDGRYGGVRESLEEQTMNLAKAVAEFIENNVYLPNGERVKCVIPQRCIGGVAEARMADELFRKEGVGVSITVTPCWCYGAETMDMSLDIPKAVWGFNGTERPGAVYLAAVSAAHNQKGLPIFKIYGKDVQDKDDYNIPLDVKEKILKFVKSALAVAVMKNKSYLSIGSVSMGIAGSIVDPDFFEDYLGMRVEYVDMTEIIRRIERKIYDEEEFKRAMEWVRKYCKEGEDPNPPDKRVDEKKKQEVWEFVVKMTLIIRDLMVGNKKLEELGYPEESLGHNAIVAGFQGQRQWTDHFPNGDFTEAILNTSFDWNGLRQPYILATENDSLNGVVMLFGHLLTNTAQIFADVRTYWSPEAIYRVTGWKPEGLAQNGVIHLINSGPAALDGTGQQEIEGKPAIKPFWEISDEEVIKCLDATKFCYANLGYARGGGFSTKFVTRGEMPVTISRLNIVKGLGPVLQIAEGYTVELPPHVHEVLDKRTDPTWPTTWFVPKLTGKGAFKSVYSVMENWGANHCAITYGHVGDLFITLASILRIPVNMHNVEEERIFRPSAWSMFGTEELESADFRACMNFGPLYKKVAK,val_MD_idx008788,n(omega)-(l-arginino)succinate +val_MD_idx000015,val,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAQVVAVSRTREDLDSLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVATLQPFLEVTKEACDTSFNVNFRAVVQVSQIVARGMIARGVPGAIVNVSSQASQRALTNHTVFCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTPMGRANWSDPHKAKVMLDRIPLGKFAEVENVVDTILFLLSNRSSMTTGSALPVDGGFLAT,val_MD_idx000015,nad+ +val_MD_idx003547,val,O=C(O)Cc1ccc(O)c(O)c1,MSNEIPKPVAPAPDILRCAYAELVVTDLAKSRNFYVDVLGLHVSYEDENQIYLRSFEEFIHHNLVLTKGPVAALKAMAFRVRTPEDVDKAEAYYQELGCRTERRKDGFVKGIGDALRVEDPLGFPYEFFFETTHVERLHMRYDLYSAGELVRLDHFNQVTPDVPRGRKYLEDLGFRVTEDIQDDEGTTYAAWMHRKGTVQDTALTGGNGPRLHHVAFSTHEKHNIIQICDKMGALRISDRIERGPGRHGVSNAFYLYILDPDNHRIEIYTQDYYTGDPDNPTITWNVHDNQRRDWWGNPVVPSWYTEASKVLDLDGNVQEIIERTDDSELEVTIGADGFSFTRAGDEDGSYHGQASKGFKLGNQL,val_MD_idx003547,"2,4-pentanedione" +val_WT_idx012833,val,CC(=O)C(=O)[O-],MPEIITPIITPFTKDNRIDKEKLKIHAENLIRKGIDKLFVNGTTGLGPSLSPEEKLENLKAVYDVTNKIIFQVGGLNLDDAIRLAKLSKDFDIVGIASYAPYYYPRMSEKHLVKYFKTLCEVSPHPVYLYNYPTATGKDIDAKVAKEIGCFTGVKDTIENIIHTLDYKRLNPNMLVYSGSDMLIATVASTGLDGNVAAGSNYLPEVTVTIKKLAMERKIDEALKLQFLHDEVIEASRIFGSLSSNYVLTKYFQGYDLGYPRPPIFPLDDEEERQLIKKVEGIRAKLVELKILKE,val_WT_idx012833,(s)-nicotine +val_MD_idx004302,val,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CCCC(=O)O,MALRGVSVRLLSRGPGLHVLRTWVSSAAQTEKGGRTQSQLAKSSRPEFDWQDPLVLEEQLTTDEILIRDTFRTYCQERLMPRILLANRNEVFHREIISEMGELGVLGPTIKGYGCAGVSSVAYGLLARELERVDSGYRSAMSVQSSLVMHPIYAYGSEEQRQKYLPQLAKGELLGCFGLTEPNSGSDPSSMETRAHYNSSNKSYTLNGTKTWITNSPMADLFVVWARCEDGCIRGFLLEKGMRGLSAPRIQGKFSLRASATGMIIMDGVEVPEENVLPGASSLGGPFGCLNNARYGIAWGVLGASEFCLHTARQYALDRMQFGVPLARNQLIQKKLADMLTEITLGLHACLQLGRLKDQDKAAPEMVSLLKRNNCGKALDIARQARDMLGGNGISDEYHVIRHAMNLEAVNTYEGTHDIHALILGRAIMGIQAFTASK,val_MD_idx004302,nad+ +val_WT_idx000871,val,C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12,MSSKLHCVKLNDGHFIPALGFGTYKPKEVPKSKSLEAAHLAIDVGYRHIDTASAYQVEEEIGQAIQSKIKAGVVKREDMFITTKLWCSCFRTEMVRPALEKSLKNLQLDYVDLFLIHYPVPIKSSVDESPLDEKGKFLLDTVDFCDTWEMLEKCKDAGLVKSIGVSNFNHKQLERLLNKPGLKYKPVCNQVECHLYLNQSKLLDYCKSKDIVLVAYGALGTQRYKEWVDQNSPVLLDDPILCDVAKKNKRSPALIALRYLFQRGVVPLAQSFKENEMRENLQVFEFQLSPEDMKTLDGLNKNFRYLSAEFLADHPEYPFSEEY,val_WT_idx000871,nadph +val_WT_idx012334,val,Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1,MSTAGDGERGTVGQEDSAAARPFRFSPEPTLEDIRRLHAEFAAERDWEQFHQPRNLLLALVGEVGELAELFQWKSDTEPGPQAWPPKERAALQEELSDVLIYLVALAARCHVDLPQAVISKMDTNRQRYPVHLSRGSACKYTDLPRGTISENQAVGAGDPASELRDQAST,val_WT_idx012334,"(1r,2s)-1,2-dihydronaphthalene-1,2-diol" +val_WT_idx007266,val,O=C([O-])[C@H](O)CO,MDTKLYIDGQWVNSSSGKTVDKYSPVTGQVIGRFEAATRDDVDRAIDAAEDAFWAWNDLGSVERSKIIYRAKELIEKNRAELENIIMEENGKPVKEAKEEVDGVIDQIQYYAEWARKLNGEVVEGTSSHRKIFQYKVPYGIVVALTPWNFPAGMVARKLAPALLTGNTVVLKPSSDTPGSAEWIVRKFVEAGVPKGVLNFITGRGSEIGDYIVEHKKVNLITMTGSTATGQRIMQKASANMAKLILELGGKAPFMVWKDADMDNALKTLLWAKYWNAGQSCIAAERLYVHEDIYDTFMSRFVELSRKLALGDPKNADMGPLINKGALQATSEIVEEAKESGAKILFGGSQPSLSGPYRNGYFFLPTIIGNADQKSKIFQEEIFAPVIGARKISSVEEMYDLANDSKYGLASYLFTKDPNIIFEASERIRFGELYVNMPGPEASQGYHTGFRMTGQAGEGSKYGISEYLKLKNIYVDYSGKPLHINTVRDDLFQ,val_WT_idx007266,biuret +val_WT_idx010594,val,CCCCCCCCCCCCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1,MIRIFQTVLLAIVSAIVGFMIISITFVEYWSHTEAGKVPPKTAVLLHAIHHNLVTPDMRPPKFLTQSNGHSRFKTELIQIPVSDGASIPARVYQPKASGPHPIILYYHGGAFLEGYGDINTHDNIVRALAVRTGSIVVAVGYRVAPGHPFPTAIEDSYDALDWISKNAELFNGDPANVAVVGDSAGGNIATVVSLMARDREGPEISAQVLLYPLTTFQDVAFPSRDHYDSGYYLLSRAVMVQAREKYTPQQESWLNPYTSPLNADLEGVPPAFVVTAEFDPLRDEGEMYAQSLADAGVPVQAIRYNGVMHGFVSFYEVMERGDDALHQASMFLKKSFYDDMDAKPYELVIDDVPSAQVAIKDRLEAYAIGGFLIGKQSLSLFSGW,val_WT_idx010594,(s)-malate +val_MD_idx001112,val,OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,MENGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYGEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMFEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGMSTVPEVIVARHCGLRVFGFSLITNKVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLPDKAS,val_MD_idx001112,glyceraldehyde +val_WT_idx008113,val,O=Cc1ccc(O)c(O)c1,MGASQDDYALIHKNILHSEDLLKYILETSVYPREHEQLKGLREVTEKHEWSSALVPADEGLFLSMLLKLMNAKRTIEIGVYTGYSLLTTALALPEDGKITAIDVNKSYFDIGLPFIQKAGVEHKINFIESEALPVLDQMLQEMKEEDLYDFAFVDADKPNYANYHERLVKLVRVGGAIIYDNTLWFGTVAFPEYPGLHPEEEECRVSFRNLNKLLAADPRVEISQVSIGDGLTICRRLY,val_WT_idx008113,l-tyrosine +val_MD_idx001135,val,O=C(O)c1cc(O)nc(=O)n1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,MKPYQRQFIEFALNKQVLKFGEFTLKSGRKSPYFFNAGLFNTGRDLALLGRFYAEALVDSGIEFDLLFGPAYQGIPIATTTAVALAEHHDKDLPYCFNRKEAKDHGEGGSLVGSALQGRVMLVDDVITAGTAIRESMEIIQAHGATLAGVLISLDRQERGRGEISAIQEVERDYGCKVISIITLKDLIAYLEEKPDMAEHLAAVRAYREEFGV,val_MD_idx001135,nadph +val_MD_idx008738,val,O=C[C@H](O)COP(=O)(O)O,MARTFFVGGNFKLNGSKQSIKEIVERLNTASIPENVEVVICPPATYLDYSVSLVKKPQVTVGAQNAYLKASGAFTGENSVDQIKDVGAKWVILGHSERRSYFHEDDKFIADKTKFALGQGVGVILAIGETLEEKKAGKTLDVVERQLNAVLEEVKDWTNVVVAYEPVWAIGTGLAATPEDAQDIHASIRKFLASKLGDKAASELRILYGGSANGSNAVTFKDKADVDGFLVGGASLKPEFVDIINSRN,val_MD_idx008738,n(omega)-(l-arginino)succinate +val_WT_idx006319,val,OC1OC[C@@H](O)[C@H](O)[C@H]1O,MLPRVTKLNSRLLSLALLGIQIARGAITYQHPDDLPSGVDYDFIVAGGGTAGLVVASRLSENSNWKVLVIEAGPSNKDAFVTRVPGLASTLGAGSPIDWNYTTIPQDGLDGRSLDYPRAKILGGCSTHNGMVYTRGSKDDWNSWAGIIGDQGLGWDSILPAIKKAEKFTQDFTDQSVKGHIDPSVHGFDGKLSVSAAYSNISFNDLLFETTKELNAEFPFKLDMNDGKPIGLGWTQYTIDNHAERSSSATSYLESTGDNVHVLVNTLVTRVLSASGNGTDFRKVEFAVDANSPKKQLEAKKEVIVAGGVIASPQILMNSGIGERKVLQAVGIDTLIDNPSVGKNLSDQGATSVMFDTTLPSTDFDVDAALTEWTNSHTGPLARGARLNHLTFVRLPDDKLNGQDPSSGKNSPHIEFQFAQITPQVPTLGVPKQAPLPAANSYRLLLQLAVVNLYSISRGSISLSDNNPFTYPLIDLNMFKEDIDIAILREGIRSAGRMFSSKAFKNSVNKFVYPPADATSDEDLDAFLRSSTFSYVHGVGTLSMSPKGASWGVVNPDFKVKGTSGLRVVDASVIPHAPAAHTQLPVYAFAEYASALIAKSYN,val_WT_idx006319,alpha-d-glucose 1-phosphate +val_WT_idx004630,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MTKSALADTKEEPHVPFGEIQGYTPCGVPAYSNGHDGFFSGERSIDGNLFCGFKYQCVEFARRWLYEAKGLVLPDVNWAAHIFDLTEVHDASTATPVPCVKVSNGTAAKPVADSLLIYAVNEDAPWGHVAVITEVGDKWVRIADQNHRFHKWKGTYSAELLLKHEGSVWTVEDHAAEGIFVPLGWVTFPSRPNRNPKEPLVLHESLYFKQPEKPFLRRVVFTPENRKTDWLDLTNEAEAEFYKTFGKEATRGGVYESCYYLMNRELYLNCVRYGTQLHSFFLEATKQVLESDDKLRRFRIPEEYWPRIRHSWKTQPHAITGRFDFVFDENTQEFKCFEYNADSASTLLECAVIQEKWANSVGLDDNATRSSGKFMPQTLVRAWEMTGLKGRVHFLVDDDGEERYTALYVMEKAREAGIDAKLCVMFDEFHFDEKGAVVDSDGIPVTAVWKTWMWETAISDHQAAREQRGAEWKPTPKDKVRLCDILLGNNWDIRVFEPMWKLIPSNKAILPIIYNNHPDHPAILPASYELTDELRRTGYAKKPIVGRVGRNVTVTEPDGKVLAESDGNFSNRDMVYQQLFRIPKRGDYYAILGGWMLGDTYSGTGVREDKKLITGLESPFGPVRIQM,val_WT_idx004630,nadph +val_WT_idx012469,val,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MKEAGILFEELVSIMEKLRSPEGCEWDRKQTHESLKPYLIEECYELIEAIDEKNDDMMKEELGDVLLQVVFHAQIARERGAFTIEDVIRTLNEKLIRRHPHVFGDSPGYSYKQWEDIKAQEKGKKKSSRIGEINPLVPALSMARRIQENASQVGFDWKDPEGVYEKIEEELKELKEAKDPRELEEEFGDLLFSIVNLSRFLNVDPESALRKATRKFVERFKKMEELIEKDGLVLEELPIEKLDEYWEKAKGGDET,val_WT_idx012469,nh4+ +val_WT_idx006631,val,CCCCC/C=C\C/C=C\CCCCCCCC(=O)[O-],MAGKRDTSKDGLGNKIQTLVLTNFKGLWQLLQSNEFIKRKVNKTLLNSLIYKIPTRPNAYSMMTLDEHIPDTNIPKKTDTYTSWESLNDRTYTGRHLPPDPKLNAEGNLPKVEDLAILFRKRDGKTIYSGKSTMLFPYWVQWFTDSFLRLNHYNKLKNTSNHEIDLCNVYGLTRKQTHLLRSFQGGKLKTQKLKRQDGVEEEYPLFYYADPAQDKVKPEFEGLYEPINDEKRQPIDKKQYMFAMGVERANVQIGYVMLNTLCFREHNRLCDELARNYPDWDDERLFQTSRNILMAIILKIIMEEYINHITPYHFKLFADPEAFTKESWHRPNYMAIEFDFVYRWHSAIPETFNYNGKPTHIVTSLWNNKMFIDQGLGALMEETCSQPGTKIGLFNTPDILVELTELPSIRLGRQLQLASYNDYRELCGFPRVTRFEQVTGNEFAQEKLKELYGHVDKIEFFVGLYAEDGRENSTIPALVARLIGIDAFSQALTNPLLSPNIFNKETFSPVGWEILQNTKTVSDLVNRNVPPSGKKYKVTFDL,val_WT_idx006631,butanoyl-coa +val_MD_idx005150,val,CCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MVTFLEKISERAKKLNKTIALPETEDIRTLQAAAKILERGIADIVLVGNEADIKALAGDLDLSKAKIVDPKTYEKKDEYINAFYELAKHKGITLENAAEIMSDYVYFAVMMAKLGEVDGVVSGAAHSSSDTLRPAVQIVKTAKGAALASAFFIISVPDCEYGSDGTFLFADSGMVEMPSVEDVANIAVISAKTFELLVQDVPKVAMLSYSTKGSAKSKLTEATIASTKLAQELAPDIAIDGELQVDAAIVPKVAASKAPGSPVAGKANVFIFPDLNCGNIAYKIAQRLAKAEAYGPITQGLAKPINDLSRGCSDEDIVGAVAITCVQAAAQDK,val_MD_idx005150,d-fructose +val_WT_idx004338,val,OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O,MLNETPALAPDGQPYRLLTLRNNAGMVVTLMDWGATLLSARIPLSDGSVREALLGCASPECYQDQAAFLGASIGRYANRIANSRYTFDGETVTLSPSQGVNQLHGGPEGFDKRRWQIVNQNDRQVLFALSSDDGDQGFPGNLGATVQYRLTDDNRISITYRATVDKPCPVNMTNHVYFNLDGEQSDVRNHKLQILADEYLPVDEGGIPHDGLKSVAGTSFDFRSAKIIASEFLADDDQRKVKGYDHAFLLQAKGDGKKVAAHVWSADEKLQLKVYTTAPALQFYSGNFLGGTPSRGTEPYADWQGLALESEFLPDSPNHPEWPQPDCFLRPGEEYSSLTEYQFIAE,val_WT_idx004338,fad +val_WT_idx006547,val,O=C(O)c1ccc([O-])c(O)c1,MSNQPPETGPFFARNRDIHPLAYAPGYKTSILRSPQRALISLEGTKSEITGPVFGHGMLNPLDNDLILNYARPGEMPVGPRILVHGRVLDERGRGVDGALVEFWQANAGGRYRHKKESYLAAIDPNFGGVGRTITDENGYYWFKTIQPGAYPWPNGVNDWRPAHIHFSIFGHGFAQRLITQMYFEGDPLIWKCPIVKTIPDEDAIRRLIAPLDMNATLPMDMLAYKFDIVLRGRRSTLFENRMEGN,val_WT_idx006547,p-nitrophenyl acetate +val_MD_idx004139,val,Oc1c(Cl)c(Cl)c(O)c(Cl)c1Cl,MSEVSLYNYTMAICSMKTRLAMEEFGVDYNDKQVDIGFALENFEPDYVRLNERAVVPTLVVGDRVVTNSYNIVLEAAKLGNVGIPADPVENKAALDWFEKGDQVNFQVITYGHKGVPRGDELLIARRERAREYAEKYPELRSIYQAAHDRIVEHGNCAYDADVVAQAEIDLQARLDELDAHLADKPFIAGNTYSIADIMWTVLLARIEMLNMTAWISERPNLLAYYQRMKARRSFETARVMPNWKGGI,val_MD_idx004139,nadp+ +val_MD_idx000205,val,O=C([O-])C[C@H](O)C(=O)[O-],MLSRLRVVSTTCTLACRHLHIKEKGKPLMLNPRTNKGMAFTLQERQMLGLQGLLPPKIETQDIQALRFHRNLKKMTSPLEKYIYIMGIQERNEKLFYRILQEDIESLMPIVYTPTVGLACSQYGHIFRRPKGLFISISDRGHVRSIVDNWPENHVKAVVVTDGERILGLGDLGVYGMGIPVGKLCLYTACAGIRPDRCLPVCIDVGTDNIALLKDPFYMGLYQKRDRTQQYDDLIDEFMKAITDRYGRNTLIQFEDFGNHNAFRFLRKYREKYCTFNDDIQGTAAVALAGLLAAQKVISKPISEHKILFLGAGEAALGIANLIVMSMVENGLSEQEAQKKIWMFDKYGLLVKGRKAKIDSYQEPFTHSAPESIPDTFEDAVNILKPSTIIGVAGAGRLFTPDVIRAMASINERPVIFALSNPTAQAECTAEEAYTLTEGRCLFASGSPFGPVKLTDGRVFTPGQGNNVYIFPGVALAVILCNTRHISDSVFLEAAKALTSQLTDEELAQGRLYPPLANIQEVSINIAIKVTEYLYANKMAFRYPEPEDKAKYVKERTWRSEYDSLLPDVYEWPESASSPPVITE,val_MD_idx000205,9-cis-retinol +val_WT_idx005813,val,CC(=O)c1ccccc1N,MNGRIMLVEGKNGIVTGAAGGIGRASAVAFAREGANVVIGDLQARLEDLEETARQVKKAGGEARVLVMDVTALADQEHAVRTVIENFGTLDFAHNNAGIELQKTALETTEEEWDRVHDVNLKGVFLGMKAQLRAMIDNGGGSIVNTASAAGILGLPGYSGYASSKHGVVGLTKSVAVEAADTGVRINAVCPASIATPMLLSLPAEEQETLLSWQAIKRLGKPDEVAQAVVWLASDRASFITGVSLPVDAGYSAF,val_WT_idx005813,atp +val_WT_idx006208,val,OC1OC[C@@H](O)[C@H](O)[C@H]1O,MDRRRFLVGLLGLGLARGQGLRVEEVVGGLEVPWALAFLPDGGMLIAERPGRIRLFREGRLSTYAELPVYHRGESGLLGLALHPRFPEAPYVYAYRTVAEGGLRNQVVRLRHLGERGVLDRVVLDGIPARPHGLHSGGRIAFGPDGMLYVTTGEVYERELAQDLASLGGKILRLTPEGEPAPGNPFLGRRGARPEVYSLGHRNPQGLAWHPKTGELFSSEHGPSGEQGYGHDEVNLIVPGGNYGWPRVVGRGNDPRYRDPLYFWPQGFPPGNLAFFRGDLYVAGLRGQALLRLVLEGERGRWRVLRVETALSGFGRLREVQVGPDGALYVTTSNRDGRGQVRPGDDRVLRLL,val_WT_idx006208,cmp +val_WT_idx011263,val,OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,MASLVAGALCILGLTPAAFARAPVAARATGSLDSFLATETPIALQGVLNNIGPNGADVAGASAGIVVASPSRSDPNYFYSWTRDAALTAKYLVDAFIAGNKDLEQTIQQYISAQAKVQTISNPSGDLSTGGLGEPKFNVNETAFTGPWGRPQRDGPALRATALIAYANYLIDNGEASTADEIIWPIVQNDLSYITQYWNSSTFDLWEEVEGSSFFTTAVQHRALVEGNALATRLNHTCSNCVSQAPQVLCFLQSYWTGSYVLANFGGSGRSGKDVNSILGSIHTFDPAGGCDDSTFQPCSARALANHKVVTDSFRSIYAINSGIAEGSAVAVGRYPEDVYQGGNPWYLATAAAAEQLYDAIYQWKKIGSISITDVSLPFFQDIYPSAAVGTYNSGSTTFNDIISAVQTYGDGYLSIVEKYTPSDGSLTEQFSRTDGTPLSASALTWSYASLLTASARRQSVVPASWGESSASSVPAVCSATSATGPYSTATNTVWPSSGSGSSTTTSSAPCTTPTSVAVTFDEIVSTSYGETIYLAGSIPELGNWSTASAIPLRADAYTNSNPLWYVTVNLPPGTSFEYKFFKNQTDGTIVWEDDPNRSYTVPAYCGQTTAILDDSWQ,val_WT_idx011263,"2,6-dimethylphenol" +val_WT_idx013097,val,CC(C)=CCC/C(C)=C/COP(=O)(O)OP(=O)(O)O,MATLRISSALIYQNTLTHHFRLRRPHRFVCKSMTKTTPDTTLVELSRRSGNYQPSPWNHCYLLSIENKYASETEVITRDVLKKKVKSMLDDEKKSRLEQLELIDDLQKLGVSYHFEIEINDTLTDLHLKMGRNCWKCDKEEDLHATSLEFRLLRQHGFDVSENIFDVIIDQIESNTFKTNNINGIISLYEASYLSTKSDTKLHKVIRPFATEQIRKFVDDEDTKNIEVREKAYHALEMPYHWRMRRLDTRWYIDAYEKKHDMNLVLIEFAKIDFNIVQAAHQEDLKYVSRWWKDTCLTNQLPFVRDRIVENYFWTVGLIYEPQFGYIRRIMTIVNALVTTIDDIYDIYGTLEELELFTSMVENWDVNRLGELPEYMRLCFLILYNEINGIGCDILKYKKIDVIPYLKKSWADLCRTYLVEAKWYKRGYKPSLEEYMQNAWISISAPTILIHFYCVFSDQISVQNLETLSQHRQHIVRCSATVLRLANDLGTSPTELARGDVLKSVQCYMHETGASEERARDHVHQMISDMWDDMNSETKTACNSSSRSRGFKEAAMNLARMSQCMYQYGDGHGCPEKAKTIDRVQSLLVDPIPLDVNRLG,val_WT_idx013097,geranyl diphosphate +val_WT_idx004669,val,O=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O,MAAEQDPEARAAARPLLTDLYQATMALGYWRAGRARDAAEFELFFRRCPFGGAFALAAGLRDCVRFLRAFRLRDADVQFLASVLPPDTDPAFFEHLRALDCSEVTVRALPEGSLAFPGVPLLQVSGPLLVVQLLETPLLCLVSYASLVATNAARLRLIAGPEKRLLEMGLRRAQGPDGGLTASTYSYLGGFDSSSNVLAGQLRGVPVAGTLAHSFVTSFSGSEVPPDPMLAPAAGEGPGVDLAAKAQVWLEQVCAHLGLGVQEPHPGERAAFVAYALAFPRAFQGLLDTYSVWRSGLPNFLAVALALGELGYRAVGVRLDSGDLLQQAQEIRKVFRAAAAQFQVPWLESVLIVVSNNIDEEALARLAQEGSEVNVIGIGTSVVTCPQQPSLGGVYKLVAVGGQPRMKLTEDPEKQTLPGSKAAFRLLGSDGSPLMDMLQLAEEPVPQAGQELRVWPPGAQEPCTVRPAQVEPLLRLCLQQGQLCEPLPSLAESRALAQLSLSRLSPEHRRLRSPAQYQVVLSERLQALVNSLCAGQSP,val_WT_idx004669,nadh +val_MD_idx005539,val,Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O,MAALMTPGTGAPPAPGDFSGEGSQGLPDPSPEPKQLPELIRMKRDGGRLSEADIRGFVAAVVNGSAQGAQIGAMLMAIRLRGMDLEETSVLTQALAQSGQQLEWPEAWRQQLVDKHSTGGVGDKVSLVLAPALAACGCKVPMISGRGLGHTGGTLDKLESIPGFNVIQSPEQMQVLLDQAGCCIVGQSEQLVPADGILYAARDVTATVDSLPLATASILSKKLVEGLSALVVDVKFGGAAVFPNQEQARELAKTLVGVGASLGLRVAAALTAMDKPLGRCVGHALEVEEALLCMDGAGPPDLRDLVTTLGGALLWLSGHAGTQAQGAARVAAALDDGSALGRFERMLAAQGVDPGLARALCSGSPAERRQLLPRAREQEELLAPADGTVELVRALPLALVLHELGAGRSRAGEPLRLGVGAELLVDVGQRLRRGTPWLRVHRDGPALSGPQSRALQEALVLSDRAPFAAPSPFAELVLPPQQ,val_MD_idx005539,hydroxyphenylpyruvate +val_MD_idx001177,val,O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1,MGDNIVLYYFDARGEAELIRLIFAYLGIEYTDKRFGVNGDAFVEFKNFKKEKDTPFEQVPILQIGDLILAQSQAIVRYLSKKYNICGESELNEFYADMIFCGVQDIHYKFNNTNLFKQNETTFLNEDLPKWSGYFEKLLKKNHTNNNNDKYYFVGNNLTYADLAVFNLYDDIETKYPSSLKNFPLLKAHNEFISNLPNIKNYITNRKESVY,val_MD_idx001177,butanal +val_MD_idx006642,val,CC(=O)Oc1ccc([N+](=O)[O-])cc1,MANPYERGPNPTDALLEASSGPFSVSEERASRFGADGFGGGTIYYPRENNTYGAVAISPGYTGTQASVAWLGERIASHGFVVITIDTNTTLDQPDSRARQLNAALDYMINDASSAVRSRIDSSRLAVMGHSMGGGGTLRLASQRPDLKAAIPLTPWHLNKNWSSVRVPTLIIGADLDTIAPVLTHARPFYNSLPTSISKAYLELDGATHFAPNIPNKIIGKYSVAWLKRFVDNDTRYTQFLCPGPRDGLFGEVEEYRSTCPF,val_MD_idx006642,benzoyl-coa +val_WT_idx002295,val,CC[C@@]1(O)C[C@H](O)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC,MRVLLTSFALDAHFNGSVPLAWALRAAGHEVRVASQPALTASITAAGLTAVPVGADPRLDEMVKGVGDAVLSHHADQSLDADTPGQLTPAFLQGWDTMMTATFYTLINDDPMVDDLVAFARGWEPDLILWEPFTFAGAVAAKVTGAAHARLLSFPDLFMSMRRAYLAQLGAAPAGPAGGNGTTHPDDSLGQWLEWTLGRYGVPFDEEAVTGQWSVDQVPRSFRPPSDRPVVGMRYVPYNGPGPAVVPDWLRVPPTRPRVCVTLGMTARTSEFPNAVPVDLVLKAVEGLDIEVVATLDAEERALLTHVPDNVRLVDHVPLHALLPTCAAIVHHGGAGTWSTALVEGVPQIAMGWIWDAIDRAQRQQALGAGLHLPSHEVTVEGLRGRLVRLLDEPSFTAAAARLRAEAESEPTPAQVVPVLERLTAQHRAREPRRPGGTSPCVS,val_WT_idx002295,glucose 6-phosphate +val_MD_idx004730,val,[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+3],STPAITLENPDIKYPLRLIDKEVVNHDTRRFRFALPSPEHILGLPVGQHIYLSARIDGNLVIRPYSPVSSDDDKGFVDLVIKVYFKDTHPKFPAGGKMSQYLESMKIGDTIEFRGPNGLLVYQGKGKFAIRPDKKSSPVIKTVKSVGMIAGGTGITPMLQVIRAIMKDPDDHTVCHLLFANQTEKDILLRPELEELRNEHSARFKLWYTVDRAPEAWDYSQGFVNEEMIRDHLPPPEEEPLVLMCGPPPMIQYACLPNLERVGHPKERCFAF,val_MD_idx004730,kcl +val_WT_idx004612,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MNLAIVEAPADSTPPPADPLDHLADALFHEMGSPGVYGRTALYEDVVERIAAVISRNREPNTEVMRFPPVMNRAQLERSGYLKSFPNLLGCVCGLHGIESEIDAAISRFDAGGDWTESLSPADLVLSPAACYPLYPIAASRGPVPAAGWSFDVAADCFRREPSRHLDRLQSFRMREFVCIGSADHVSAFRERWIIRAQKIARDLGLTFRIDHANDPFFGRVGQMMAVSQKQLSLKFELLVPLRSEERPTACMSFNYHRDHFGTTWGIVDAAGEPAHTACVAFGMDRLAVAMFHTHGKDVALWPIAVRDLLGLAQTDRGAPSAFEEYRCAKEAGS,val_WT_idx004612,menadione +val_WT_idx004656,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MDKNALRKQILQKRMALSTIEKSHLDQKINQKLVAFLTPKPCIKTIALYEPIKNEVTFVDFFFEFLKINQIRAVYPKVISDTEIIFIDQETNTFEPNQIDCFLIPLVGFNKDNYRLGFGKGYYDRYLMQLTRQQPKIGIAYSFQKGDFLADPWDVQLDLIINDE,val_WT_idx004656,cr(vi) +val_WT_idx011164,val,O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1,MSFPKGFLWGAATASYQIEGAWNEDGKGESIWDRFTHQKRNILYGHNGDVACDHYHRFEEDVSLMKELGLKAYRFSIAWTRIFPDGFGTVNQKGLEFYDRLINKLVENGIEPVVTLYHWDLPQKLQDIGGWANPEIVNYYFDYAMLVINRYKDKVKKWITFNEPYCIAFLGYFHGIHAPGIKDFKVAMDVVHSLMLSHFKVVKAVKENNIDVEVGITLNLTPVYLQTERLGYKVSEIEREMVSLSSQLDNQLFLDPVLKGSYPQKLLDYLVQKDLLDSQKALSMQQEVKENFIFPDFLGINYYTRAVRLYDENSSWIFPIRWEHPAGEYTEMGWEVFPQGLFDLLIWIKESYPQIPIYITENGAAYNDIVTEDGKVHDSKRIEYLKQHFEAARKAIENGVDLRGYFVWSLMDNFEWAMGYTKRFGIIYVDYETQKRIKKDSFYFYQQYIKENS,val_WT_idx011164,"2,2'-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid)" +val_WT_idx004645,val,N=C(O)CC[C@H](N)C(=O)O,MLPKFDPTNQKACLSLLEDLTTNVKQIQDSVLEAILSRNAQTEYLRGFLNGQVDKQNFKKNVPVVTYEDIRSYIDRIANGEPSDLICDRPISVLLTSSGTSGGVPKLIPLTTEDLEQRISFSSLYAPLLYKHIDGLSEGKSLIFYFVTRESKTANGLMVRTMVTSFLKSIKQTNSFLWDSLQVSPHAITTCADTTQSMYCQLLCGLLERDNVARLGAPFASSFLKVIKFLEDHWPELCSNIRTGRLSDWITDATCTSGIGKFLTAPNPELASLIEQECSKTSWEAILKRLWPKAKCIESIITGTMAQYIPLLEFYSGGLPLTSSFYGSSECFMGVNFNPLCKPSDVSYTIIPCMGYFEFLEVEKDHQEAGHDPTEKPVVVDLVDVKIGHDYEPVVTTFSGLYRYRVGDVLRATGFYNNAPHFCFVGRQKVVLSIDMDKTYEDDLLKAVTNAKLLLEPHDLMLMDFTSRVDSSSFPGHYVIYWELGSKVKDAKFEPNRDVMEECCFTVEESLDAVYRKGRKNDKNIGPLEIKVVKPGAFDELMNFFLSRGSSVSQYKTPRSVTNEEALKILEANVISEFLSRKIPSWELHELHSGR,val_WT_idx004645,nitrite +val_WT_idx009167,val,S=C=NCCc1ccccc1,MAQKEQITFYTHFYSPYCDRVHLALEEVKADYTVYTVDVMNKPKWYTEQINPVGKIPAITYGGPKVKPEEPSPESCKLRESLVILEFLADLFPEAGLLPTDPVLRAKARLFASDVDAHVFEGFKAYFFMREPASKLLDALDRFQQQLPARGFAVGDKWTLADMAAAPFLVRTYLLLEHDLGVYPAGEGPKTLALLRGERFARLNQYLADLRAQPSFKATWDEAAQVAIWKSNPMFKRE,val_WT_idx009167,l-glutamate +val_WT_idx005700,val,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,MGIYVITGATSGIGAKTAEILRERGHEVVNIDLNGGDINANLATKEGRAGAIAELHERFPEGIDAMICNAGVSGGKVPISLIISLNYFGATEMARGVFDLLEKKGGSCVVTSSNSIAQGAARMDVAGMLNNHADEDRILELVKDVDPAIGHVYYASTKYALARWVRRMSPDWGSRGVRLNAIAPGNVRTAMTANMLPEQRAAMEAIPVPTHFGEEPLMDPVEIANAMAFIASPEASGINGVVLFVDGGTDALLNSEKVY,val_WT_idx005700,atp +val_WT_idx002253,val,OC1OC[C@@H](O)[C@H](O)[C@@H]1O,MAERVLTRVHSLRERVDATLAAHRNEILLFLSRIESHGKGILKPHELLAEFDAIRQDDKNKLNEHAFEELLKSTQEAIVLPPWVALAIRLRPGVWEYIRVNVNALVVEELSVPEYLQFKEELVDGASNGNFVLELDFEPFTASFPKPTLTKSIGNGVEFLNRHLSAKMFHDKESMTPLLEFLRAHHYKGKTMMLNDRIQNSNTLQNVLRKAEEYLIMLPPETPYFEFEHKFQEIGLEKGWGDTAERVLEMVCMLLDLLEAPDSCTLEKFLGRIPMVFNVVILSPHGYFAQENVLGYPDTGGQVVYILDQVPALEREMLKRIKEQGLDIIPRILIVTRLLPDAVGTTCGQRIEKVYGAEHSHILRVPFRTEKGIVRKWISRFEVWPYMETFIEDVAKEISAELQAKPDLIIGNYSEGNLAASLLAHKLGVTQCTIAHALEKTKYPDSDIYWKKFDEKYHFSSQFTADLIAMNHTDFIITSTFQEIAGSKDTVGQYESHMAFTMPGLYRVVHGINVFDPKFNIVSPGADINLYFSYSETEKRLTAFHPEIDELLYSDVENDEHLCVLKDRTKPILFTMARLDRVKNLTGLVEWYAKNPRLRGLVNLVVVGGDRRKESKDLEEQAEMKKMYELIETHNLNGQFRWISSQMNRVRNGELYRYIADTKGAFVQPAFYEAFGLTVVEAMTCGLPTFATNHGGPAEIIVHGKSGFHIDPYHGEQAADLLADFFEKCKKDPSHWETISMGGLKRIEEKYTWQIYSESLLTLAAVYGFWKHVSKLDRLEIRRYLEMFYALKYRKMAEAVPLAAE,val_WT_idx002253,d-apionate +val_WT_idx007583,val,N[C@@H](CCC(=O)O)C(=O)O,MTTDTARRHTGAERANEMTYEQLARELLLVGPAPTNEDLKLRYLDVLIDNGLNPPGPPKRILIVGAGIAGLVAGDLLTRAGHDVTILEANANRVGGRIKTFHAKKGEPSPFADPAQYAEAGAMRLPSFHPLTLALIDKLGLKRRLFFNVDIDPQTGNQDAPVPPVFYKSFKDGKTWTNGAPSPEFKEPDKRNHTWIRTNREQVRRAQYATDPSSINEGFHLTGCETRLTVSDMVNQALEPVRDYYSVKQDDGTRVNKPFKEWLAGWADVVRDFDGYSMGRFLREYAEFSDEAVEAIGTIENMTSRLHLAFFHSFLGRSDIDPRATYWEIEGGSRMLPETLAKDLRDQIVMGQRMVRLEYYDPGRDGHHGELTGPGGPAVAIQTVPEGEPYAATQTWTGDLAIVTIPFSSLRFVKVTPPFSYKKRRAVIETHYDQATKVLLEFSRRWWEFTEADWKRELDAIAPGLYDYYQQWGEDDAEAALALPQSVRNLPTGLLGAHPSVDESRIGEEQVEYYRNSELRGGVRPATNAYGGGSTTDNPNRFMYYPSHPVPGTQGGVVLAAYSWSDDAARWDSFDDAERYGYALENLQSVHGRRIEVFYTGAGQTQSWLRDPYACGEAAVYTPHQMTAFHLDVVRPEGPVYFAGEHVSLKHAWIEGAVETAVRAAIAVNEAPVGDTGVTAAAGRRGAAAATEPMREEALTS,val_WT_idx007583,penicillin g +val_MD_idx007593,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2OC(O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O,MESQEPTESSQNGKQYIISEELISEGKWVKLEKTTYMDPTGKTRTWESVKRTTRKEQTADGVAVIPVLQRTLHYECIVLVKQFRPPMGGYCIEFPAGLIDDGETPEAAALRELEEETGYKGDIAECSPAVCMDPGLSNCTIHIVTVTINGDDAENARPKPKPGDGQFVEVISLPKNDLLQRLDALVAEEHLTVDARVYSYALALKHANAKPFEVPFLKF,val_MD_idx007593,piperacillin +val_WT_idx008199,val,COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,MAETPTLRIHEVCPISPPQETPSTTIPFTFFDVLWLRLPPVERLFFYSFPNPTTTSSFFDTTILPNLKHSLSLTLHHFPPLAGTITWPLHTPLPLIAYTPGNSIPFRIAESNADFNTLSSNLSEVNNHRRNLIPHLPTSHEEASVLALQLTHFPNQGYSIGITSHHAALDGKSSTLFMKSWAHICSYLNTSPEEPLLFSLPKHLTPSFDRSVIRDPLGIGEIYAKSWTSFGGATNDRSLNVWDTLGGNQTDLVKGLFELTPLDIKKLKKLAESKFVVGDNKKKVRVTSFTVTCAYLLSCAVKAEQPNCERVHFVFNVDCRARLDPPIPETYFGNCVVALLASAKREELLGEEAFFKSVIGISEELNGLEGDVLNGADKWIPKIQSVVSETPRLFSVAGSPRFEVYGIDFGWGRPEKVDVASVNKTGAFSLSESRDHSGGIQIGLALTKNQMEAFSRVFAQGLESLES,val_WT_idx008199,na+ +val_MD_idx001277,val,C=C(C)CCOP(=O)(O)OP(=O)(O)O,MNLEKINELTAQDMAGVNAAILEQLNSDVQLINQLGYYIVSGGGKRIRPMIAVLAARAVGYEGNAHVTIAALIEFIHTATLLHDDVVDESDMRRGKATANAAFGNAASVLVGDFIYTRAFQMMTSLGSLKVLEVMSEAVNVIAEGEVLQLMNVNDPDITEENYMRVIYSKTARLFEAAAQCSGILAGCTPEEEKGLQDYGRYLGTAFQLIDDLLDYNADGEQLGLNVGDDLNEGKPTLPLLHAMHHGTPEQAQMIRTAIEQGNGRHLLEPVLEAMNACGSLEWTRQRAEEEADKAIAALQVLPDTPWREALIGLAHIAVQRDR,val_MD_idx001277,glyceraldehyde +val_MD_idx008523,val,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MKDEVALLAAVTLLGVLLQAYFSLQVISARRAFRVSPPLETGPPEFERVYRAQVNCSEYFPLFLATLWVAGIFFHEGAAALCGLVYLFARLRYFQGYARSAQLRLAPLYASARALWLLVALAALGLLAHFLPAALRAALLGRLRTLLPWA,val_MD_idx008523,l-serine +val_WT_idx005747,val,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MTNPVSTIDMTVTQITRVAKDINSYELRPEPGVILPEFTAGAHIGVSLPNGIQRSYSLVNPQGERDRYVITVNLDRNSRGGSRYLHEQLRVGQRLSIVPPANNFALVETAPHSVLFAGGIGITPIWSMIQRLRELGSTWELHYACRGKDFVAYRQELEQAAAEAGARFHLHLDEEADGKFLDLAGPVAQAGQDSIFYCCGPEAMLQAYKAATADLPSERVRFEHFGAALTGEPADDVFTVMLARSGQEFTVEPGMTILETLLQNGISRNYSCTQGVCGTCETKVLEGEPDHRDWVLSDEKKASNSTMLICCSLSKSPRLVLDI,val_WT_idx005747,mg2+ +val_MD_idx008359,val,N[C@@H](CC(=O)O)C(=O)O,MNTDVRIEKDFLGEKEIPKDAYYGVQTIRATENFPITGYRIHPELIKSLGIVKKSAALANMEVGLLDKEVGQYIVKAADEVIEGKWNDQFIVDPIQGGAGTSINMNANEVIANRALELMGEEKGNYSKISPNSHVNMSQSTNDAFPTATHIAVLSLLNQLIETTKYMQQEFMKKADEFAGVIKMGRTHLQDAVPILLGQEFEAYARVIARDIERIANTRNNLYDINMGATAVGTGLNADPEYISIVTEHLAKFSGHPLRSAQHLVDATQNTDCYTEVSSALKVCMINMSKIANDLRLMASGPRAGLSEIVLPARQPGSSIMAGKVNPVMPEVMNQVAFQVFGNDLTITSASEAGQFELNVMEPVLFFNLIQSISIMTNVFKSFTENCLKGIKANEERMKEYVEKSIGIITAINPHVGYETAAKLAREAYLTGESIRELCIKYGVLTEEQLNEILNPYEMTHPGIAGRK,val_MD_idx008359,l-alanine +val_WT_idx000824,val,O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MSMDVGVVGLGVMGANLALNIAEKGFKVAVFNRTYSKSEEFMKANASAPFAGNLKAFETMEAFAASLKKPRKALILVQAGAATDSTTEQLKKVFEKGDILVDTGNAHFKDQGRRAQQLEAAGLRFLGMGISGGEEGARKGPAFFPGGTLSVWEEIRPIVEAAAAKADDGRPCVTMNGSGGAGSCVKMYHNSGEYAILQIWGEVFDILRAMGLNNDEVAAVLEDWKSKNFLKSYMLDISIAAARAKDKDGSYLTEHVMDRIGSKGTGLWSAQEALEIGVPAPSLNMAVVSRQFTMYKTERQANASNAPGITQSPGYTLKNKSPSGPEIKQLYDSVCIAIISCYAQMFQCLREMDKVHNFGLNLPATIATFRAGCILQGYLLKPMTEAFEKNPNISNLMCAFQTEIRAGLQNYRDMVALITSKLEVSIPVLSASLNYVTAMFTPTLKYGQLVSLQRDVFGRHGYERVDKDGRESFQWPELQ,val_WT_idx000824,dimethylglyoxal +val_MD_idx001250,val,CC(=O)OC[C@H](N)C(=O)O,MASRIAKDVTELIGNTPLVYLNNVAEGCVGRVAAKLEMMEPCSSVKDRIGFSMISDAEKKGLIKPGESVLIEPTSGNTGVGLAFTAAAKGYKLIITMPASMSTERRIILLAFGVELVLTDPAKGMKGAIAKAEEILAKTPNGYMLQQFENPANPKIQYETTGPEIWKGTGGKIDGFVSGIGTGGTITGAGKYLKEQNANVKLYGVEPVESAILSGGKPGPHKIQGIGAGFIPSVLNVDLIDEVVQVSSDESIDMARQLALKEGLLVGISSGAAAAAAIKLAQRPENAGKLFVAIFPSFGERYLSTVLFDATRKEAEAMTFEA,val_MD_idx001250,3beta-hydroxyandrost-5-en-17-one 3-sulfate +val_WT_idx002482,val,O=C(O)CC(=O)C(=O)O,MDSVFSNVARAPEDPILGVTVAYNNDPSPVKINLGVGAYRTEEGKPLVLDVVRKAEQQLVNDPSRVKEYIPIVGISDFNKLSAKLILGADSPAITESRVTTVQCLSGTGSLRVGAEFLKTHYHQSVIYIPKPTWGNHPKVFNLAGLSVEYFRYYDPATRGLDFKGLLEDLGAAPSGAIVLLHACAHNPTGVDPTSEQWEQIRQLMRSKSLLPFFDSAYQGFASGSLDTDAQSVRTFVADGGECLIAQSYAKNMGLYGERVGALSIVCKSADVASKVESQVKLVVRPMYSSPPIHGASIVATILKSSDMYNNWTIELKEMADRIKSMRQQLFEAIQARGTPGDWSHIIKQIGMFTFTGLNKEQVEFMTKEFHIYMTSDGRISMAGLSSKTVPHLADAMHAAVTRLG,val_WT_idx002482,phenazine ethosulfate +val_WT_idx009325,val,N[C@@H](CCC(=O)O)C(=O)O,MAQRRPAGKKIPFQKDSFLQQFEKLAQSRKHHVLLESARGGRYSIAGLDPIATVKGKDGITTIKHGDEMLFKEGDPLRAFHSWFKTLETETNHEFPDFQGGAIGFLSYDYARYIENFKMLSLDDLETPDIYFLVFDDIAVYDHQEESLWLITHVNGSDQETADVKLSELEQMWLTELPAVTSREMKPETAGSFAAPFTEDGFSQAVEKIKQYIASGDVFQVNLSIRQSQSLSVHPYQIYKTLREVNPSPYMAYLETPDFQIICGSPELLVSKKGKLLETRPIAGTRSRGKTNEEDEALANELIHNEKERAEHVMLVDLERNDLGRVSRYGSVRVNEFMAIEKYSHVMHIVSNVQGELQDGYDAVDIIHAVFPGGTITGAPKVRTMEIIEELEPTRRGLYTGSIGWFGYNHDLQFNIVIRTIYATGGQAFMQSGAGVVIDSVPKHEYKESFKKAFAMQRALELSEEETKIR,val_WT_idx009325,acetyl-coa +val_WT_idx012769,val,N#C[C@H](O)c1ccccc1,MAGTGGGAEEFQLRGVLWGKAYSWKISGTTIDKVWAIVGDYVRVDNWVSSVVKSSHVVSGDANKTGCVRRFVCYPASEGESETVDYSELIHMNAAAHQYMYMIVGGNITGFSLMKNYVSNISLNSLPEADGGGVILHWSFTAEPASNLTEQKCIEIVFPLYTTALKDLCTHLSIPESSVTLLGD,val_WT_idx012769,nadh +val_WT_idx004697,val,OCCCCO,MRAAVIKEWGTPLEVTDVPKPEPGPGEVLVRISASGVCHTDIHQWKGDWPPVQALMIQHGVRILGHEGIGVVEEVGLGVSTLKKGDRVGVPWMNYWCGRCEYCLSGYPHWCPHAKYTSVHVDGTHAEYAIISERATPRIPKEISDVEAAPLMCAGVTAYGAVRKLITEAAIPPGKPIAIIGAAGGLGHYAVQIAKAFGYTVVGIDVGAERVKFVEKLGADYAVDVGEADKFVMDKWGGVYASVVFTPRLEGYRLGLRLLRPLGALVFVGLPDMKEGGLELYPLVVVGRGIRIFGSSVGVTHEFEELFNLVVQGKVKSHVTKTASLSEINEVFKDLEEGKIVGRAVLKI,val_WT_idx004697,thiamine diphosphate +val_WT_idx000496,val,O=C(O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MASHLVLYTGAKMPILGLGTWKSPPGKVTEAVKVAIDLGYRHIDCAHVYQNENEVGLGLQEKLQGQVVKREDLFIVSKLWCTDHEKNLVKGACQTTLRDLKLDYLDLYLIHWPTGFKPGKDPFPLDGDGNVVPDESDFVETWEAMEELVDEGLVKAIGVSNFNHLQVEKILNKPGLKYKPAVNQIEVHPYLTQEKLIEYCKSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKYNKTTAQVLIRFPMQRNLIVIPKSVTPERIAENFQVFDFELSPEDMNTLLSYNRNWRVCALMSCASHKDYPFHEEY,val_WT_idx000496,p-nitrophenyl acetate +val_MD_idx001617,val,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MATTHLDVCAVVPAAGFGRRMQTECPSQYLSIGNQTILEHSVHALLAHPRVKRVVIAISPGDSRFAQLPLANHPQITVVDGGDERADSVLAGLKAAGDAQWVLVHDAARPCLHQDDLARLLALSETSRTGGILAAPVRDTMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGATITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT,val_MD_idx001617,nad+ +val_MD_idx000210,val,O=C([O-])/C=C/C(=O)[O-],MLSRLRVVSTTCTLACRHLHIKEKGKPLMLNPRTNKGMAFTLQERQMLGLQGLLPPKIETQDIQALRFHRNLKKMTSPLEKYIYIMGIQERNEKLFYRILQEDIESLMPIVYTPTVGLACSQYGHIFRRPKGLFISISDRGHVRSIVDNWPENHVKAVVVTDGERILGLGDLGVYGMGIPVGKLCLYTACAGIRPDRCLPVCIDVGTDNIALLKDPFYMGLYQKRDRTQQYDDLIDEFMKAITDRYGRNTLIQFEDFGNHNAFRFLRKYREKYCTFNDDIQGTAAVALAGLLAAQKVISKPISEHKILFLGAGEAALGIANLIVMSMVENGLSEQEAQKKIWMFDKYGLLVKGRKAKIDSYQEPFTHSAPESIPDTFEDAVNILKPSTIIGVAGAGRLFTPDVIRAMASINERPVIFALSNPTAQAECTAEEAYTLTEGRCLFASGSPFGPVKLTDGRVFTPGQGNNVYIFPGVALAVILCNTRHISDSVFLEAAKALTSQLTDEELAQGRLYPPLANIQEVSINIAIKVTEYLYANKMAFRYPEPEDKAKYVKERTWRSEYDSLLPDVYEWPESASSPPVITE,val_MD_idx000210,all-trans-retinal +val_MD_idx004262,val,C=CC1=C(C)C2=NC1CC1=NC(Cc3[nH]c(c(CCC(=O)O)c3C)CC3N=C(C2)C(C)=C3CCC(=O)O)C(CCC(=O)O)=C1C,MALQLGRLSSGPCWLVARGGCGGPRAWSQCGGGGLRAWSQRSAAGRVCRPPGPAGTEQSRGLGHGSTSRGGPWVGTGLAAALAGLVGLATAAFGHVQRAEMLPKTSGTRATSLGRPEEEEDELAHRCSSFMAPPVTDLGELRRRPGDMKTKMELLILETQAQVCQALAQVDGGANFSVDRWERKEGGGGISCVLQDGCVFEKAGVSISVVHGNLSEEAAKQMRSRGKVLKTKDGKLPFCAMGVSSVIHPKNPHAPTIHFNYAYFEVEEADGNKQWWFGGGCDLTPTYLNQEDAVHFHRTLKEACDQHGPDLYPKFKKWCDDYFFIAHRGERRGIGGIFFDDLDSPSKEEVFRFVQSCARAVVPSYIPLVKKHCDDSFTPQEKLWQQLRRGRYVEFNLLYDRGTKFGLFTPGSRIESILMSLPLTARWEYMHSPSENSKEAEILEVLRHPRDWVR,val_MD_idx004262,lauroyl-coa +val_WT_idx011853,val,CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O,MRIVRALVAAALVAAVSAGCSTSPDAAEEAFATTEPPALKTIDPAHLQSIVADTAKSLDVPGALVLLQTPQGRFAAGVGTTELGTQTPPRPDTHFRIASNTKTMTAAVIMLLAQDGKLSLDDPVAKYVPGVPNADAITLIDLLRMRSGLYCYTNDSEFAATLDSDPAKTWTPQEVLDIAFDHPSTVAPDTAYEYCNTNYALLGVVAEQVGGAPLAEQFQQRLFGPLGMRNTLLPSPAEASEIPAPYSHGYMYGETLYAMVDETYPAAITDAARAGTLKPNDYTHQNSSYATAAGGAISTADDLATWIRALVGGKVLDSEHQQQFLDSLLPEDPDNPDGGQSYGYGISFQRFGPEAAMYYHGGEMPGFNSFMGYDPDNDVALVIWTNLTLSPDNKTTANAMLPVVLKEIYSDLSF,val_WT_idx011853,kaempferol +val_WT_idx000556,val,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MVKICCIGAGYVGGPTMAVIALKCPDIEVAVVDISVPRINAWNSDQLPIYEPGLDDIVKQCRGKNLFFSTDVEKHVREADIVFVSVNTPTKTTGLGAGKAADLTYWESAARMIADVSVSDKIVVEKSTVPVKTAEAIEKILMHNSKGIKFQILSNPEFLAEGTAIADLFNPDRVLIGGRETPEGFKAVQTLKEVYANWVPEGQIITTNLWSAELSKLAANAFLAQRISSVNAMSALCESTGADVTQVSYAVGTDSRIGSKFLNASVGFGGSCFQKDILNLVYICQCNGLPEVAEYWKQVIKINDYQKNRFVNRIVSSMFNTVSNKKVAILGFAFKKDTGDTRETPAIDVCKGLLGDKAQISIYDPQVTEEQIQRDLSMKKFDWDHPLHLQPMSPTTVKQVSVTWDAYEATKDAHAVCVLTEWDEFKSLDYQKIFDNMQKPAFIFDGRNIMNVNKLREIGFIVYSIGKPLDPWLKDMPAFV,val_WT_idx000556,benzyl alcohol +val_WT_idx013684,val,N[C@@H](Cc1cccc(F)c1)C(=O)O,MSIVNESGSQPVVSRDETLSQIERTSFHISSGKDISLEEIARAARDHQPVTLHDEVVNRVTRSRSILESMVSDERVIYGVNTSMGGFVNYIVPIAKASELQNNLINAVATNVGKYFDDTTVRATMLARIVSLSRGNSAISIVNFKKLIEIYNQGIVPCIPEKGSLGTSGDLGPLAAIALVCTGQWKARYQGEQMSGAMALEKAGISPMELSFKEGLALINGTSAMVGLGVLLYDEVKRLFDTYLTVTSLSIEGLHGKTKPFEPAVHRMKPHQGQLEVATTIWETLADSSLAVNEHEVEKLIAEEMDGLVKASNHQIEDAYSIRCTPQILGPVADTLKNIKQTLTNELNSSNDNPLIDQTTEEVFHNGHFHGQYVSMAMDHLNIALVTMMNLANRRIDRFMDKSNSNGLPPFLCAENAGLRLGLMGGQFMTASITAESRASCMPMSIQSLSTTGDFQDIVSFGLVAARRVREQLKNLKYVFSFELLCACQAVDIRGTAGLSKRTRALYDKTRTLVPYLEEDKTISDYIESIAQTVLTKNSDI,val_WT_idx013684,sucrose +val_MD_idx000921,val,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MSGADRSPNAGAAPDSAPGQAAVASAYQRFEPRAYLRNNYAPPRGDLCNPNGVGPWKLRCLAQTFATGEVSGRTLIDIGSGPTVYQLLSACSHFEDITMTDFLEVNRQELGRWLQEEPGAFNWSMYSQHACLIEGKGECWQDKERQLRARVKRVLPIDVHQPQPLGAGSPAPLPADALVSAFCLDAVSPDLASFQRALDHITTLLRPGGHLLLIGALEESWYLAGEARLTVVPVSEEEVREALVRSGYKVRDLRTYIMPAHLQTGVDDVKGVFFAWAQKVGL,val_MD_idx000921,nadph +val_WT_idx007458,val,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,MPDQRSESGRFDVEVDVLVAGSGGGVAGAYTAAREGLSVLLVEATDKFGGTTAFSGGGGMWFPCNPVLERAGTDDTLDEALKYFHAVVGDRTPQELQDAYVTGGAGFIAYLEQDHGFEFAVLPWPDYYGSVPGARNDGYRHIVPKPLPDSALGSYQGLVRGPLDTERLGAPAPDTLIGGRALVGRFLAALDKLPNADCWCEAPLTELITESGRVVGAIVERGGERLRVCARRGVLLASGGFEQNADMRGRYGVPGSATDTMGGPGSTGAAHRAAMAVGADVDLMDQAWWSPGLTHPDGRSAFALWFTGGIFVDQDGKRFVNESAPYDRLGRAVIERLESGRLTLPYWMVYDSRAGDVPPVGATNVSMVDPAEYRAAGLWRSAETISGLAEEIGVPADALEATIQRFNEMATAGHDDDFGRGDEAYDRVFTGGASPLVPIDTPPYHAAAFGLSDLGTKGGLRTDTRARVRGRDGEPIPGLYAAGNTMAAVSGTTYPGGGNPIGASMLFSHFAALDMAAEGTTA,val_WT_idx007458,loracarbef +val_MD_idx008092,val,C[C@H](O)[C@H](N)C(=O)O,MRYIDLRSDTVTQPTDAMRQCMLHAEVGDDVYGEDPGVNALEAYGADLLGKEAALFVPSGTMSILLAVMSHCQRGEGAVLGSAAHIYRYEAQGSAVLGSVALQPVPMQADGSLALADVRAAIAPDDVHFTPTRLVCLENTHNGKVLPLPYLREMRELVDEHGLQLHLDGARLFNAVVASGHTVRELVAPFDSVSICLSKGLGAPVGSLLVGSHAFIARARRLRKMVGGGMRQAGILAQAGLFALQQHVVRLADDHRRARQLAEGLAALPGIRLDLAQVQTNMVFLQLTSGESAPLLAFMKARGILFSGYGELRLVTHLQIHDDDIEEVIDAFTEYLGA,val_MD_idx008092,l-arginine +val_WT_idx006283,val,OCC1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O,MLPRVARLNTHLVSLALLGFQITYGAITYQHPDDLPSDVDYDFIVAGGGTAGLVVASRLSENPDWNILVIEAGPSNKDAPETRVPGLAGSLPASRTDWNYTTIPQDALGGRSLNYSRAKVLGGCSSHNSMVYTRGSKDDWNHWADITGDQGLSWDSILPVMKKAEKFSKDFSNQSVDGHIDPSMHGHDGLLSVVSSYTNVSFNDLLLETTKELSDEFPFKLDLNDGNPHGLAWTQYTIDHRAERSSSATSYLESTRDNVHVLVNSRVTRIFSAGNGTDFRSVEFAVDANSPKKVLTAKKEVILSAGVIASPQVLMNSGIGGREELQAIGVDTLIDNPSVGKNLSDQAATLLMFDTTLPNTDYDVAAALTEWEDSRSGPMAYGARLNHLTWVRLLDDKLNGSDPSSGKNSPHIEFQFMQISHQLPPADAPNQVKLPDPDSIGAVLLLAVVNLYSVSHGSIILNDNDPFANPMIDLNMFGDQKDIAILREGVRSARRMFSSQAFKDVVNGTVYPPADVTSDEDLDAFLRTSAISYWHGVGTLSMSPQNASWGVVDPDFRVKGTSGLRVVDASVIPYAPAGHTQVPVYTFAEHASVLIAKSYA,val_WT_idx006283,atp +val_WT_idx012052,val,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)Cc3cccs3)[C@H]2SC1,MKKLFVLCIFLFLSITASGEVLPDLKIEKLEEGVYLHTSFEEVSGWGVVTKHGLVVLVNNDAYLIDTPFTNKDTEKLVAWFVGRGFTIKGSVSSHFHSDSTGGIEWLNSQSIPTYASELTNELLKKNGKVQATNSFSGVSYWLVKNKIEIFYPGPGHTQDNVVVWLPENKILFGGCFVKPDGLGNLDDANLKAWPKSAKILMSKYGKAKLVVSGHSEIGNASLLKLTWEQAVKGLKESKKPLLPSN,val_WT_idx012052,nadp+ +val_WT_idx001617,val,Cc1cnc(O)nc1O,MPQQNYLDELTPAFTSLLAIKEASRCLLCHDAPCSQACPAQTDPGKFIRSIYFRNFKGAAETIRENNALGAVCARVCPTEKLCQSGCTRAGVDAPIDIGRLQRFVTDFEQQTGMEIYQPGTKTLGKVAIIGAGPAGLQASVTLTNQGYDVTIYEKEAHPGGWLRNGIPQFRLPQSVLDAEIARIEKMGVTIKCNNEVGNTLTLEQLKAENRAVLVTVGLSSGSGLPLFEHSDVEIAVDFLQRARQAQGDISIPQSALIIGGGDVAMDVASTLKVLGCQAVTCVAREELDEFPASEKEFTSARELGVSIIDGFTPVAVEGNKVTFKHVRLSGELTMAADKIILAVGQHARLDAFAELEPQRNTIKTQNYQTRDPQVFAAGDIVEGDKTVVYAVKTGKEAAEAIHHYLEGACSC,val_WT_idx001617,nad+ +val_WT_idx004622,val,N,MSLLSDLVNLNLTDATGKIIAEYIWIGGSGMDIRSKARTLPGPVTDPSKLPKWNYDGSSTGQAAGEDSEVILYPQAIFKDPFRKGNNILVMCDAYTPAGDPIPTNKRHNAAKIFSHPDVAKEEPWYGIEQEYTLMQKDVNWPIGWPVGGYPGPQGPYYCGVGADKAIGRDIVDAHYKACLYAGIGISGINGEVMPGQWEFQVGPVEGISSGDQVWVARYLLERITEISGVIVSFDPKPVPGDWNGAGAHCNYSTKTMRNDGGLEVIKKAIGKLQLKHKEHIAAYGEGNERRLTGKHETADINTFSWGVANRGASVRVGRDTEKEGKGYFEDRRPASNMDPYVVTSMIAETTILG,val_WT_idx004622,nadp+ +val_WT_idx006581,val,O=C(O)c1cccc([O-])c1O,MQNEKLDHESVTQAMQPKDTPELRALYKSFEEESIIPLWTQLGDLMPIHPKSKAVPHVWKWSTLLRLARKSGELVPVGRGGERRALGLANPGLGGNAYISPTMWAGIQYLGPRETAPEHRHSQNAFRFVVEGEGVWTVVNGDPVRMSRGDLLLTPGWCFHGHHNDTDQPMAWIDGLDIPFSQQMDVGFFEFGSDRVTDYATPNFSRGERLWCHPGLRPLSGLQNTVASPIGAYRWEFTDRALTEQLLLEDEGQPATVAPGHAAIRYVNPTTGGDVMPTLRCEFHRLRAGTETATRNEVGSTVFQVFEGAGAVVMNGETTKLEKGDMFVVPSWVPWSLQAETQFDLFRFSDAPIMEALSFMRTKIEGQK,val_WT_idx006581,propionylthiocholine +val_WT_idx011330,val,CC(O)=N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,MKVRAIKSFLATTMAMTFLVSMGQGSILTKANTINNMKYVTEAFGAIPTEEQVSYQKEELTAFIHFGVNTFTGREWGDGTENPEIFNPTNLDADQWVKTLADAGFGRVILTAKHHDGFCLWDSAYTKHDVASSPWKNGKGDVVKEVSEACAKYNIKFGVYLSPWDQNSEHYGEGNGGDYNEFYMNQLRELLTNYGPIAEVWMDGAKGSNVKQEYNFEEWFALIKELQPECLIFSPQGPDIRWIGNEKGYAGEPCWSTIDIEKMKERENPTYLNNGEEGGSDWVVGESDVSIRPGWFYHESQDNEVKSLEKMMDIYFKSIGRNSVLLLNVPPNKEGKLHENDVNRLKEFGETIKELFNDDLALNKEVIVDSFANRDETYGANKIVDGDYDTYWAPDNSSKTGTIEIDLGGSKEFDVISLQEYIPLGQRVSSFNIEVLQGENWNKVYEGKTIGYKRLIRISPTKGEKIRINITGSLEVPLINNVGVYKQPISIELPSGPPAGLKVLNDDNKGNELEQFNFSDGWVYETIHGENDLGGDAHYTSKTNATVNIKFNGTKFFLSGTKDSGHGIMEISIDGENPVEVDLYSPNRKCKEIVFESEDLSDGEHEVTVKCTGRKNSSSRGTAAHIDGAYVLDNGGKGMVEFEKVGYEVSENIGTATFKVIRKGGSNGKLEVNYDTLAGTALNGVDYQTWSGTLAFNEGETEKTFDITIIDDKEKEEPKEFYLKLSDPIGGILGFNSRATVTINDDEQIKIETKDTGDGLHQFNFSGGWNKETDGAWTNNMNSTFSIKFRGKQISLIGAKDPNHGIYEISIDGGEFVEVDAYAESRVTNQVIYESEVLTSGEHILNFRLKGENPHGGRADGQLNYALVDTSEDNLVEPEMPTTDLNKDGKVDIGDLSLASKHYGENIKEYDINGDGVIDEFELNSITNDILK,val_WT_idx011330,reactive blue 5 +val_WT_idx009711,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MEKFVLSLDEGTTSARAIIFDRESNIHGIGQYEFPQHYPRPGWVEHNPEEIWDAQLRAIKDAIQSARIEPNQIAAIGVTNQRETTLVWDKDGKPLYNAIVWQCRRTAEMVEEIKREYGTMIKEKTGLVPDAYFSASKLKWLLDNVPGLREKAEKGEVMFGTVDTFLIYRLTGEHVTDYSNASRTMLFNIKKLDWDDELLELFDIPESVLPEVRESSEVYGYTKKELLGAEIPVSGDAGDQQAALFGQAAFEAGMVKATYGTGSFILVNTDKMVLYSDNLLTTIAWGLNGRVSYALEGSIFVTGAAVQWLRDGIKIIKHASETEELATKLESNEGVYFVPAFVGLGAPYWDQFARGIIIGITRGTGREHLARATLEAIAYLTRDVVDEMEKLVQIKELRVDGGATANDFLMQFQADILNRKVIRPVVKETTALGAAYLAGLAVDYWADTREIAELWKAERIFEPKMDEKTRERLYKGWKEAVKRAMGWAKVVDSAKSN,val_WT_idx009711,nadh +val_MD_idx000870,val,N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2,MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPGRKNIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNSHSYCFEQLERR,val_MD_idx000870,nadph +val_WT_idx008779,val,O=C([O-])[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CO,MTRKMPTLVRPTHNGERYEITNPTAMPKAAGFLWNQKMMIQITCRGFATAQFMQPEPAKYAYAPNIEAKTFMQPEPNYYAHHPGRFVYIKDEETGRLFSAPYEPVRAPHDRFVFSAGKTDVFWVIESMGIRVEMTMGLPTHHVAELWTIKVKNLSSRPRKLSVTPYFPIGYMSWMNQSAEWNHNLNGIVASCVTPYQKAADYFKNKYLKDKTYFLCDVPPDSWEASQQAFEGEGGLHNPSALQERNLSGSDARYETPTAAVQYKIALGTGEQQEYRFLFGPAHDEAEIGAMRSKYLSKEGFEQTAADYAAYMARGRGCLHVETPDKDLDNFINNWLPRQVYYHGDVNRLTTDPQTRNYLQDNMGMNYIKPEVSRRAFLTAIAQQEATGAMPDGILLVEGAELKYINQVPHTDHCVWLPVTLEAYLNETGDYSLLKEKVPSANGDKLTVFERFCRAMDWLLKSRDHRGLSYIAQGDWCDPMNMVGYKGKGVSGWLTLATAFSLNIWAKVCDHEGETDLAKRFREGADACNAAANEHLWDGEWFARGITDDNVVFGIKEDKEGRIWLNPQSWSILSGAASPEQIDKMLPQIDSHLNTPYGIQMFGPPYTKMREDVGRVTQKAIGSAENAAVYNHAGIFFIHSLYELGAQQDRAFTLLRQMLPGPTDTDYIQRGQLPIYIPNYYRGAWKECPRTAGRSSQLFNTGTVSWVYRCIIEGLCGLRGDGEGLLIRPQLPSSWNSMKVTREFRGATFNVDIRRGNVKEVTVRNGDKVLPAPHVKDIEPGQTYNLTVTIP,val_WT_idx008779,n(omega)-(l-arginino)succinate +val_MD_idx003989,val,O=CCCC(=O)O,MGIATVNPATGETVKIFEPITVDEIEVKLALAETTFRQYRKISLEQRSQWLKAAADILERDQQKLGEIMTLEMGKPIKGAIAEAKKCALVCRYYADNAAEFLKDVEAQTDASRSFIRYQPLGVILAVMPWNFPLWQVFRFAAPALMAGNVGILKHAENVPQCALAVEAILAEAGFPAGCFQTFLIGASEVESIINDPRVKAATLTGSEPAGASLASAAGKQIKKTVLELGGSDPFIVLESADIEAAATTAVTARMLNNGQSCIAAKRFILAESIADEFQALLLEKFKALKVGDPMEEDTDIGPLANASMLLELNQQVQETVTKGGTILLGGHIISDRPGYFYPPTILTDIPVDSPGYYDEFFGPVALLFRVKDIDQAIELANDTIFGLGASAWTNDSAEQDRLIEDIEAGCVFINGMVKSDPRLPFGGIKRSGYGRELSIEGMQEFLNVKTVWIK,val_MD_idx003989,nad+ +val_MD_idx004284,val,C=Cc1c2[nH]c(c1C)Cc1[nH]c(c(CCC(=O)O)c1C)Cc1[nH]c(c(C)c1CCC(=O)O)Cc1[nH]c(c(C)c1C=C)C2,MGRTVVVLGGGISGLAASYHLSRAPCPPKVVLVESSERLGGWIRSVRGPNGAIFELGPRGIRPAGALGARTLLLVSELGLDSEVLPVRGDHPAAQNRFLYVGGALHALPTGLRGLLRPSPPFSKPLFWAGLRELTKPRGKEPDETVHSFAQRRLGPEVASLAMDSLCRAVFAGNSRELSIRSCFPSLFQAEQTHRSILLGLLLGAGRTPQPDSALIRQALAERWSQWSLRGGLEMLPQALETHLTSRGVSVLRGQPVCGLSLQAEGRWKVSLRDSSLEADHVISAIPASVLSELLPAEAAPLARALSAITAVSVAVVNLQYQGAHLPVQGFGHLVPSSEDPGVLGIVYDSVAFPEQDGSPPGLRVTVMLGGSWLQTLEASGCVLSQELFQQRAQEAAATQLGLKEMPSHCLVHLHKNCIPQYTLGHWQKLESARQFLTAHRLPLTLAGASYEGVAVNDCIESGRQAAVSVLGTEPNS,val_MD_idx004284,nadh +val_MD_idx002170,val,O=C(O)C(=O)CC1(C(=O)O)C=CC(O)C=C1,MTSENPLLALREKISALDEKLLALLAERRELAVEVGKAKLLSHRPVRDIDRERDLLERLITLGKAHHLDAHYITRLFQLIIEDSVLTQQALLQQHLNKINPHSARIAFLGPKGSYSHLAARQYAARHFEQFIESGCAKFADIFNQVETGQADYAVVPIENTSSGAINDVYDLLQHTSLSIVGEMTLTIDHCLLVSGTTDLSTINTVYSHPQPFQQCSKFLNRYPHWKIEYTESTSAAMEKVAQAKSPHVAALGSEAGGTLYGLQVLERIEANQRQNFSRFVVLARKAINVSDQVPAKTTLLMATGQQAGALVEALLVLRNHNLIMTRLESRPIHGNPWEEMFYLDIQANLESAEMQKALKELGEITRSMKVLGCYPSENVVPVDPT,val_MD_idx002170,isocitrate +val_WT_idx013492,val,CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O,MVSAVLRTILVTGGAGYIGSHTVLQLLLQGFRVVVVDSLDNASEEAIRRVRQLANNTNLLEFRKVDLRDKAALEDIFSSQRFEAVIHFAGLKAVGESVEKPLLYYDNNLIGTITLLQVMAAHGCKKLVFSSSATVYGWPKEVPCTEEFPLSATNPYGRTKLVIEDICRDLQRSDPDWKIILLRYFNPVGAHPSGYIGEDPLGVPNNLMPYVQQVAVGRRPALTVYGTDYNTKDGTGVRDYIHVVDLADGHIAALRKLYEDSDRIGCEVYNLGTGKGTSVLEMVAAFEKACGKKIPLVYAGRRAGDAETVYAATAKAEKELKWKAKFGVEEMCRDLWNWASKNPYGYGSSDNGH,val_WT_idx013492,kanamycin b +val_MD_idx002277,val,O=C(CO)[C@@H](O)[C@@H](O)COP(=O)(O)O,MLEDLKRQVLEANLALPKHNLVTLTWGNVSAVDRERGVFVIKPSGVDYSVMTADDMVVVSIETGEVVEGTKKPSSDTPTHRLLYQAFPSIGGIVHTHSRHATIWAQAGQSIPATGTTHADYFYGTIPCTRKMTDAEINGEYEWETGNVIVETFEKQGIDAAQMPGVLVHSHGPFAWGKNAEDAVHNAIVLEEVAYMGIFCRQLAPQLPDMQQTLLDKHYLRKHGAKAYFGQ,val_MD_idx002277,6-phospho-d-gluconate +val_WT_idx008108,val,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MIHCKVQQWSPQYLRLPATGYEELTLTLNTSMLARMPEEEDQLFLVVGDSPSSTYVDWGEDCNSTRYPSYDHCTHKILYLGASAGTTRSKRLSATIGIRLSKGTGSNNVLGTPMYLLYNEMKTRIIESSK,val_WT_idx008108,oxalate +val_MD_idx005950,val,Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O,MAEAASCARKGTKYAEGTQPFTVLIEGNIGSGKTTYLNHFEKYKNDICLLTEPVEKWRNVNGVNLLELMYKDPKKWAMPFQSYATLTMLQSHTAPTNKKLKIMERSIFSARYCFVENMRRNGSLEQGMYNTLEEWYKFIEESIHVQADLIIYLRTSPEVAYERIRQRARSEESCVPLKYLQELHELHEDWLIHQRRPQSCKVLVLDADLNLENIGTEYQRSESSIFDAISSNQQPSPVLVSPSKRQRVAR,val_MD_idx005950,atp +val_WT_idx007931,val,N[C@@H](CCC(O)=N[C@@H](CSSC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(=O)O)C(=O)O)C(=O)O,MTTEQPHVVIVGAYGSAGVAAAEELVDEDVTLTLIDDGEPGGGLCILRGCMPSKEVLSAGAHRYQARHDDRLTGAVPDVDLDAVVDTKDDHVLGFAEHRRAAVHDMAEREHVTFHHDTARFVDDRTLVVDGERIEADYVVLGTGSALNVPDLPGIADTDWMGSRDVLDATEFPDSGVVMGFGYVGVELVPYLSEAADMDLTVIEHDDRPLDSFHPVFGEEILAQYREEFDVDIRTEVREEAVEETDDGGVRVRLDDGTTAEGEQLFLFTGRTPSYPAGIEETRLTPDPEWVDPATMQARDDDHVFVVGDAMGERMLLHNAKEEGYAAGRNALAVERGGDLETYDPFSHQVMFSGLGVFPFASLGLTAEAARAAGHDVVTSQRDASSDGVFKTKDAARGAARLVVDADDGTVLGYHGLHYHADVMAKTMQVVLAAGMDVREIPDRAYHPTTPEVLDGLFGDAAAEL,val_WT_idx007931,hydroxyatrazine +val_WT_idx010374,val,CC[C@H]1C2=NC(=CC3=NC(=C(C)C3=C(C)O)C=C3[N-]C(=C4C5=NC(=C2)C(C)=C5C(=O)[C@@H]4C(=O)OC)[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C)[C@@H]1C.[Mg+2],MKTLPKLTFSLGLISLTLSSILIDSPVYGQSFSRYSVNSFMTTIESDETDIYYPQSSLEPLPMVVFLTGALVEKEEYTQFAQDLASYGFIVAISNHRQVIPAFNFDGQLPELSQITNTLNYFQQEHENSASPLFGKINLELLGAVGHSHGGGAVLQSTEGQCNFPFCTGTFQLPSELKAVIGYGMNRFNFFTNQFEVTNNQGIPVGFIQGSLDGIATPDEAINTFNLVQSPPKALITIDGANHYSITDSNNPLGANPDPQEATLNQLEANQLIAQWTAIFLLAHLENNSTAYNLIYRDTNTDSRVSIISQSVPEPTTTKGFILITILGLLGLIRVHLKSSVS,val_WT_idx010374,d-galactose +val_WT_idx009860,val,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,val_WT_idx009860,sinapyl aldehyde +val_MD_idx006563,val,CCCC(=O)Oc1ccc([N+](=O)[O-])cc1,MHLMNMVDPDFNSLIELSKSAGDMTKIEPAMLRNFLDESSLSSRGAPVEIKEIKDYKIKLDGRTLNARMYDDNNAKSAILYYHGGGFLFGNIETYDNYCRFLAKESGVKIISIEYRLAPEHKFPDAFNDAYDSFHYIAKKKKDFGIEGRIGVAGDSAGANLAAALCLKCRDGKTEMPAVQVLFYPSLAPDNFSRSFIEYSDNYVLTGKMIRYFGNMYSKNMQDLINPYFSPLVADDFSNLPPAIMVTAEYDPLRDQGETYVKKLREAGVRAVGIRGIGMIHGFATDFEVSDGARNIVKMVARIIPDYL,val_MD_idx006563,propionylthiocholine +val_MD_idx006913,val,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,MAARRANCALVLVLALALLAARDAGAAAVPKPNWLGGLSRAAFPKRFVFGTATSAYQVEGMAASGGRGPSIWDAFAHTPGNVAGNQNGDVATDQYHRYKEDVNLMKSLNFDAYRFSISWSRIFPDGEGRVNQEGVAYYNNLINYLLQKGITPYVNLYHYDLPLALEKKYGGWLNAKMADLFTEYADFCFKTFGNRVKHWFTFNEPRIVALLGYDQGTNPPKRCTKCAAGGNSATEPYIVAHNFLLSHAAAVARYRTKYQAAQQGKVGIVLDFNWYEALSNSTEDQAAAQRARDFHIGWYLDPLINGHYPQIMQDLVKDRLPKFTPEQARLVKGSADYIGINQYTASYMKGQQLMQQTPTSYSADWQVTYVFAKNGKPIGPQANSNWLYIVPWGMYGCVNYIKQKYGNPTVVITENGMDQPANLSRDQYLRDTTRVHFYRSYRTQLKKAIDEGANVAGYFAWSLLDNFEWLSGYTSKFGIVYVDFNTLERHPKASAYWFRDMLKH,val_MD_idx006913,cellobiose +val_WT_idx005231,val,CN1[C@@H]2CC[C@H]1CC(=O)C2,MAGRWNLEGCTALVTGGSRGIGYGIVEELASLGASVYTCSRNQKELNGCLTQWRSKGFNVEASVCDLSSRSEREEFMKTVSNHFDGKLNILVNNAGIVIYKEAKDYTMEDYSLIMSINFEAAYHLSVLAHPLLKASERGNVVFISSISGASALPYEAVYGATKGAMDQLTRCLAFEWAKDSIRVNGVAPGVIATSLVEMTIQDPEQKENLDKLIDRCALRRMGEPKELAAVVAFLCFPAASYVTGQIIYVDGGFMANGGF,val_WT_idx005231,inosine +val_WT_idx011149,val,O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,MNVKKFPEGFLWGVATASYQIEGSPLADGAGMSIWHTFSHTPGNVKNGDTGDVACDHYNRWKEDIEIIEKLGVKAYRFSISWPRILPEGTGRVNQKGLDFYNRIIDTLLEKGITPFVTIYHWDLPFALQLKGGWANREIADWFAEYSRVLFENFGDRVKNWITLNEPWVVAIVGHLYGVHAPGMRDIYVAFRAVHNLLRAHAKAVKVFRETVKDGKIGIVFNNGYFEPASEKEEDIRAARFMHQFNNYPLFLNPIYRGDYPELVLEFAREYLPENYKDDMSEIQEKIDFVGLNYYSGHLVKFDPDAPAKVSFVERDLPKTAMGWEIVPEGIYWILKKVKEEYNPPEVYITENGAAFDDVVSEDGRVHDQNRIDYLKAHIGQAWKAIQEGVPLKGYFVWSLLDNFEWAEGYSKRFGIVYVDYSTQKRIIKDSGYWYSNVVKSNSLED,val_WT_idx011149,lactose +val_WT_idx007721,val,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MEILPIPAESFKVGFIGAGKMAESIARGVVASGVLPPNRICTAVHSNLNRRDVFESFGVNVFSTSEEVVKESDVVIFSVKPQVVKKAVTELKSKLSKNKILVSVAAGIKLNDLQEWSGQDRFIRVMPNTPAAVGEAASVMSLGTGATEEDGAIVAMLFGAVGKILKADEKMFDAVTGLSGSGPAYIFLAIEALADGGVAAGLPRELALSLASQTVSSWSCNDG,val_WT_idx007721,imipenem +val_MD_idx003641,val,Cn1cnc2c(O)nc(O)nc21,MPAITVKPLTPPAGSAIDFGAVITDVDLEHLTDGDFSTIRSALYTHLVVVLKNQHQLTPKAQYELTRRFDPSATQYGHGKTLDAKRSILHPDLKTIPHQPQVQVIGHGFIDSYEGLENITLKHPHHRTFHRDPIPQEADYDSTRFYRWHIDAALYGLNPPIVTTLLAVKVPGGRRQTVRYDDGSGETMDVPLGTTAFASGERMFELLSEEDKEFALSSRVEYAPHPYIWMSPARSLPTGLGLHSDDLELPLSELPPIDESAIQILPMVWKNPATGKPALQIHPSAVRKIHCGDGTVIDDLKKVREIAYKLQRPAISPQYVYAHDWEEGDLVLFHNRGVLHSVVGAFGEGEVRLFRQCNLAAGEGVVPYRE,val_MD_idx003641,nadph +val_WT_idx009345,val,CC(=O)C(=O)[O-],MGISRFLRSNLRTQLVSSTKYAAVSRSPQEHLFMVPFLARSYSTGSSVQKEEPTTVEKGLGFKGHDMLAPFTPGWQSTDLHPLIIEKSEGSYAYDSNGKKYLDALAGLWCTALGGNEPRLVAAATKQLNTLPFYHSFWNRTTRPSLDLAKELLETFTATKMAKAFFTNSGSEANDTQVKLVWYYNNALGRPDKKKFIARHKSYHGSTLIAASLSGLPALHQKFDLPAPFVLHTDCPHYWRHHLPGETEEEFSTRLANNLENLILKEGPETIAAFIAEPVMGAGGVITPPATYFEKVQAVVKKYDILFIADEVICAFGRLGYMYGCDKYNIKPDLVSVAKALSSAYMPIGAVLVSPEVSDVIHSQSSKLGSFSHGFTYSGHPVACAVAIETLKIYKERNIVEQVRSIAPRFQDGVKAFSDSPIIGEIRGTGLILGTEFTDNKSPNDPFPAEWGVGAYFGAQCEKHGMLIRVAGDNIMMSPPFIMTPSEVDELISLYGKALKDTEEYVKELKSKQK,val_WT_idx009345,acetyl-coa +val_WT_idx012173,val,CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)O,MNVILNRRTFLLASAVVSASYSLGTLAGANRDDASFQDRLAKLEQQLNGRLGVCAIDTANGAQLGYRANERFAMNSTFKVMLASAFLARSQDEPGLLEERLTYTRADLVTYSPVTEKHVSTGMTVAELCAAGIQYSDNTAANVLMKKLGGPEAVTAFARSIGDTHFRLDRWETELNSAIPGDPRDTSTPQAMAMSLQRLALGDMLAADKQHQLQAWLKGNTTGGKRIRAGVPAGWQVGDKTGTGDYGSANDVAILWPPRRAPVVLALYSALENQQAEARNDVLADAARIVAEWVTG,val_WT_idx012173,salicylaldehyde +val_WT_idx014065,val,[NH4+],MEKVLIGLKRLLTNLYIFLFFIFIFNFKALKLQKQQQQKRMTGLKEKRIACRLTYIWLSGRDSHHDIRSKDRTAYLTTEEVAKHPKELLADGIFPVWNFDGSSTKQVCGADTEILLNPVNAYHCCLPRLSTTVPWILVLAECCLPNGEPTNDNSRAVARRIFERAPEEHPWFGMEQEFFLIKDGHPYGWPPRGFPAPQGPYYCSTGCLCVHGRRYVDLHYEVCLQMGLNISGTNAEVAPGQWEFQVGPCEGIEMGDQLTVARWVLLRILEDDGLDADYRAKPIRGEWNGSGLHTNFSTASTRNENGLSVIYEYVERLKKTISKDIVLYGAENNERLTGKYETSKPNEVTAGVGTRGTSIRIPNAVAAERKGYMEDRRPAGDADPYLVSARLFASCVCIESPELDLISSFHERSWMKFGDLS,val_WT_idx014065,5'-amino-5'-deoxythymidine +val_MD_idx005763,val,O=C[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MRLCGFEAGLQHPFFLMAGPCAIESESLALRTAEDLRDICARLGIPFIYKSSYDKAARSSGQSFRGPGMDEGLRILEKVRREVGVPVVTDVHEKEDVSAVAEVVDVLQTPAFLCRQTDFIQAVAAAGKPVNIKKGQFLAPWDMLHVASKAKATGNEQIMVCERGASFGYNNLVSDMRSLAVMRQTGCPVVFDATHSVQLPGGQGDRSGGQREFIPVLARAAVAAGVSGLFMETHPNPADALSDGPNAWPLGRMEDLLRILQHIDHVVKNQDFPENYPEELV,val_MD_idx005763,atp +val_WT_idx001655,val,[Fe+3].c1cc[cH-]c1.c1cc[cH-]c1,MRIYVCVKQVPDTSGKVAVNPDGTLNRASMAAIINPDDMSAIEQALKLKDETGCQVTALTMGPPPAEGMLREIIAMGADDGVLISAREFGGSDTFATSQIISAAIHKLGLSNEDMIFCGRQAIDGDTAQVGPQIAEKLSIPQVTYGAGIKKSGDLVLVKRMLEDGYMMIEVETPCLITCIQDKAVKPRYMTLNGIMECYSKPLLVLDYEALKDEPLIELDTIGLKGSPTNIFKSFTPPQKGVGVMLQGTDKEKVEDLVDKLMQKHVI,val_WT_idx001655,co2+ +val_WT_idx011011,val,O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO,MKKKTLSLFVGLMLLIGLLFSGSLPYNPNAAEASSSASVKGDVIYQIIIDRFYDGDTTNNNPAKSYGLYDPTKSKWKMYWGGDLEGVRQKLPYLKQLGVTTIWLSPVLDNLDTLAGTDNTGYHGYWTRDFKQIEEHFGNWTTFDTLVNDAHQNGIKVIVDFVPNHSTPFKANDSTFAEGGALYNNGTYMGNYFDDATKGYFHHNGDISNWDDRYEAQWKNFTDPAGFSLADLSQENGTIAQYLTDAAVQLVAHGADGLRIDAVKHFNSGFSKSLADKLYQKKDIFLVGEWYGDDPGTANHLEKVRYANNSGVNVLDFDLNTVIRNVFGTFTQTMYDLNNMVNQTGNEYKYKENLITFIDNHDMSRFLSVNSNKANLHQALAFILTSRGTPSIYYGTEQYMAGGNDPYNRGMMPAFDTTTTAFKEVSTLAGLRRNNAAIQYGTTTQRWINNDVYIYERKFFNDVVLVAINRNTQSSYSISGLQTALPNGSYADYLSGLLGGNGISVSNGSVASFTLAPGAVSVWQYSTSASAPQIGSVAPNMGIPGNVVTIDGKGFGTTQGTVTFGGVTATVKSWTSNRIEVYVPNMAAGLTDVKVTAGGVSSNLYSYNILSGTQTSVVFTVKSAPPTNLGDKIYLTGNIPELGNWSTDTSGAVNNAQGPLLAPNYPDWFYVFSVPAGKTIQFKFFIKRADGTIQWENGSNHVATTPTGATGNITVTWQN,val_WT_idx011011,(s)-4-hydroxymandelate +val_MD_idx005192,val,O=C(O)CCC(=O)C(=O)O,MSVSEANGTETIKPPMNGNPYGPNPSDFLSRVNNFSIIESTLREGEQFANAFFDTEKKIQIAKALDNFGVDYIELTSPVASEQSRQDCEAICKLGLKCKILTAIRCHMDDARVAVETGVDGVDVVIGTSQYLRKYSHGKDMTYIIDSATEVINFVKSKGIEVRFSSEDSFRSDLVDLLSLYKAVDKIGVNRVGIADTVGCATPRQVYDLIRTLRGVVSCDIECHFHNDTGMAIANAYCALEAGATHIDTSILGIGERNGITPLGALLARMYVTDREYITHKYKLNQLRELENLVADAVEVQIPFNNYITGMCAFTHKAGIHAKAILANPSTYEILKPEDFGMSRYVHVGSRLTGWNAIKSRAEQLNLHLTDAQAKELTVRIKKLADVRTLAMDDVDRVLREYHADLSDADRITKEASA,val_MD_idx005192,1-o-4-hydroxybenzoyl-beta-d-glucose +val_MD_idx008115,val,COc1cc(C=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)O)ccc1O,MSTYEGRWKTVKVEIEDGIAFVILNRPEKRNAMSPTLNREMIDVLETLEQDPAAGVLVLTGAGEAWTAGMDLKEYFREVDAGPEILQEKIRREASQWQWKLLRMYAKPTIAMVNGWCFGGGFSPLVACDLAICADEATFGLSEINWGIPPGNLVSKAMADTVGHRQSLYYIMTGKTFGGQKAAEMGLVNESVPLAQLREVTIELARNLLEKNPVVLRAAKHGFKRCRELTWEQNEDYLFAKLDQSRLLDTEGGREQGMKQFLDDKSIKPGLQAYKR,val_MD_idx008115,l-dopa +val_WT_idx000240,val,O=C(CO)[C@H](O)[C@@H](O)CO,MELFLAGRRVLVTGAGKGIGRGTVQALHATGARVVAVSRTQADLDSLVRECPGIEPVCVDLGDWEATERALGSVGPVDLLVNNAAVALLQPFLEVTKEAFDRSFEVNLRAVIQVSQIVARGLIARGVPGAIVNVSSQCSQRAVTNHSVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTSMGQATWSDPHKAKTMLNRIPLGKFAEVEHVVNAILFLLSDRSGMTTGSTLPVEGGFWAC,val_WT_idx000240,ethanol +val_WT_idx008169,val,O=C[C@H](O)[C@H](O)COP(=O)(O)O,MSSRKELANAIRALSMDAVQKAKSGHPGAPMGMADIAEVLWRDFLNHNPTNPSWADRDRFVLSNGHGSMLIYSLLHLTGYDLPMSELQNFRQLHSKTPGHPEVGYTAGVETTTGPLGQGIANAVGMAIAEKTLAAQFNRPGHDIVDHFTYVFMGDGCMMEGISHEVCSLAGTLKLGKLIAFYDDNGISIDGHVEGWFTDDTAKRFEAYGWHVIRGIDGHDADAIKRATEEARAVTDKPSLLMCKTIIGFGSPNKQGTHDSHGAPLGDAEIALTREQLGWKYAPFEIPSEIYAQWDAKEAGQAKESAWNEKFAAYEKAFPQEAAEFTRRMKGDMPADFDAKANEFIAKLQANPSKIASRKASQNTIEAFGPLLPEFLGGSADLAPSNLTLWSGSKAINEDAAGNYIHYGVREFGMTAIANGIALHGGFLPYTSTFLMFVEYARNAVRMAALMKQRQVMVYTHDSIGLGEDGPTHQPVEQVASLRVTPNMSTWRPCDQVESAVAWKYGVERQDGPTALILSRQNLAQQERTEEQLANIARGGYVLKDCAGQPQIIFIATGSEVELAVAAYEKLTAEGVKARVVSMPSTDAFDKQDAAYRESVLPKAVSARVAIEAGIADYWFKYVGLNGAIVGMTTFGESAPAELLFEEFGFTVDNVIAKAKALL,val_WT_idx008169,co2 +val_MD_idx007823,val,O=C(O)c1cc(O)nc(=O)n1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,MSKATYKERAATHPSPVAAKLFNIMHEKQTNLCASLAVRTTKELLELVEALGPKICLLKTHVDILTDFSMEGTVKPLKALSAKYNFLLFEDRKFADIGNTVKLQYSAGVYRIAEWADITNAHGVVGPGIVSGLKQAAEEVTKEPRGLLMLAELSCKGSLATGEYTKGTVDIAKSDKDFVIGFIAQRDMGGRDEGYDWLIMTPGVGLDDKGDALGQQYRTVDDVVSTGSDIIIVGRGLFAKGRDAKVEGERYRKAGWEAYLRRCGQQN,val_MD_idx007823,ceftazidime +val_WT_idx008235,val,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MAGSTEFVVRSLERVMVAPSQPSPKAFLQLSTLDNLPGVRENIFNTLLVYNASDRVSADPAKVIRQALSKVLVYYSPFAGRLRKKENGDLEVECTGEGALFVEAMADTDLSVLGDLDDYSPSHEQLLFCLPPDTDIEDIHPLVVQVTRFTCGGFVVGMSFCHGICDGLGAGQFLIAMGEMARGEIKPSSEPIWKRELLKPEDPLYRFQYYHFRLIRPPSTFGKIVQGSLVITSETINCIKQCLREESKEFCSAFEVVSALAWIARTRALQIPHSENVKLIFAMDMRKLFNPPLSKGYYGNFVGTVCAMDNVKDLLSGSLLRVVRIIKKAKVSLNEHFTSTIVTPRSGSDESVNYENIVGFGDRRRLGFDEVDFGWGHADNVSLMQHGLKDVSVVQSYFLFIRPPKNNPDGIKILSFMPPSIVKSFKFEMETMTNKYVTKP,val_WT_idx008235,d-fructose 1-phosphate +val_WT_idx005328,val,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,MDPKHQRVTLNDGHSIPVLGFGTYAPDEVPKSEAGEAAKIAIDVGFRHIDTAHAYQNEEEVGLAIRSKIADGTVKREDVFCTTKLWCTFFRPELVRKGLEQSLRKLQLDYVDLYLMHYPIAMKPGEEMFPTDEHGKTISDTVDICATWEAMEKCKDAGLAKSIGVSNFNHKQLEKILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSKDIVLVAYSALGSSRDPKWVDQSSPVLLEDPVIGALAKKHKQSPALIALRYQLQRGVVVLAKSFIEREIKENIKVFGFQLSSEDMKALDGLNQNLRYCPAHFYIGHPHYPFSDEY,val_WT_idx005328,reduced glutathione +val_MD_idx008193,val,N[C@@H](CCl)C(=O)O,MNYPAEPFRIKSVETVSMIPRDERLKKMQEAGYNTFLLNSKDIYIDLLTDSGTNAMSDKQWAGMMMGDEAYAGSENFYHLERTVQELFGFKHIVPTHQGRGAENLLSQLAIKPGQYVAGNMYFTTTRYHQEKNGAVFVDIVRDEAHDAGLNIAFKGDIDLKKLQKLIDEKGAENIAYICLAVTVNLAGGQPVSMANMRAVRELTEAHGIKVFYNATRCVENAYFIKEQEQGFENKSIAEIVHEMFSYADGCTMSGKKDCLVNIGGFLCMNDDEMFSSAKELVVVYEGMPSYGGLAGRDMEAMAIGLREAMQYEYIEHRVKQVRYLGDKLKAAGVPIVEPVGGHAVFLDARRFCEHLTQDEFPAQSLAASIYVETGVRSMERGIISAGRNNVTGEHHRPKLETVRLTIPRRVYTYAHMDVVADGIIKLYQHKEDIRGLKFIYEPKQLRFFTARFDYI,val_MD_idx008193,2-amino-2-methylpropanoate +val_WT_idx001417,val,CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,MAVLSRMRLRWALLDTRVMGHGLCPQGARAKAAIPAALRDHESTEGPGTGQDRPRLRSLAELPGPGTLRFLFQLFLRGYVLHLHELQALNKAKYGPMWTTTFGTRTNVNLASAPLLEQVMRQEGKYPIRDSMEQWKEHRDHKGLSYGIFITQGQQWYHLRHSLNQRMLKPAEAALYTDALNEVISDFIARLDQVRTESASGDQVPDVAHLLYHLALEAICYILFEKRVGCLEPSIPEDTATFIRSVGLMFKNSVYVTFLPKWSRPLLPFWKRYMNNWDNIFSFGEKMIHQKVQEIEAQLQAAGPDGVQVSGYLHFLLTKELLSPQETVGTFPELILAGVDTTSNTLTWALYHLSKNPEIQEALHKEVTGVVPFGKVPQNKDFAHMPLLKAVIKETLRLYPVVPTNSRIITEKETEINGFLFPKNTQFVLCHYVVSRDPSVFPEPESFQPHRWLRKREDDNSGIQHPFGSVPFGYGVRSCLGRRIAELEMQLLLSRLIQKYEVVLSPGMGEVKSVSRIVLVPSKKVSLRFLQRQ,val_WT_idx001417,2-chlorobenzaldehyde +val_MD_idx008292,val,CC([O-])=N[C@@H]1[C@@H](O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)[C@@H](OS(=O)(=O)O)[C@@H](CO)O[C@H]1O,MKMLNKLAGYLLPIMVLLNVAPCLGQVVASNETLYQVVKEVKPGGLVQIADGTYKDVQLIVSNSGKSGLPITIKALNPGKVFFTGDAKVELRGEHLILEGIWFKDGNRAIQAWKSHGPGLVAIYGSYNRITACVFDCFDEANSAYITTSLTEDGKVPQHCRIDHCSFTDKITFDQVINLNNTARAIKDGSVGGPAMYHRVDHCFFSNPQKPGNAGGGIRIGYYRNDIGRCLVDSNLFMRQDSEAEIITSKSQENVYYGNTYLNCQGTMNFRAGDHQVAINNFYIGNDQRFGYGGMFVWGSRHVIACNYFELSETIKSRGNAALYLNPGAMASEHALAFDMLIANNAFINVNGYAIHFNPLDERRKEYCAANRLKFETPHQLMLKGNLFFKDKPYVYPFFKDDYFIAGKNSWTGNVALGVEKGIPVNISANRSAYKPVKIKDIQPIEGIALDLNALISKGITGKPLSWDEVRPYWLKEMPGTYALTARLSADRAAKFKAVIKRNKEH,val_MD_idx008292,pyruvate +val_MD_idx003820,val,CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O,MDTTVPTFSLAELQQGLHQDEFRRCLRDKGLFYLTDCGLTDTELKSAKDLVIDFFEHGSEAEKRAVTSPVPTMRRGFTGLESESTAQITNTGSYSDYSMCYSMGTADNLFPSGDFERIWTQYFDRQYTASRAVAREVLRATGTEPDGGVEAFLDCEPLLRFRYFPQVPEHRSAEEQPLRMAPHYDLSMVTLIQQTPCANGFVSLQAEVGGAFTDLPYRPDAVLVFCGAIATLVTGGQVKAPRHHVAAPRRDQIAGSSRTSSVFFLRPNADFTFSIPLARECGFDVSLDGETATFQDWIGGNYVNMRRTSKA,val_MD_idx003820,fe3+ +val_WT_idx007238,val,O=CCCC(=O)O,MPIATINPATGETVKTFTAATDDEVDAAIARAHRRFADYRQTSFAQRARWANATADLLEAEADQAAAMMTLEMGKTLAAAKAEALKCAKGFRYYAENAEALLADEPADAAKVGASAAYGRYQPLGVILAVMPWNFPLWQAVRFAAPALMAGNVGLLKHASNVPQCALYLADVIARGGFPDGCFQTLLVSSGAVEAILRDPRVAAATLTGSEPAGQSVGAIAGNEIKPTVLELGGSDPFIVMPSADLDAAVSTAVTGRVQNNGQSCIAAKRFIVHADIYDDFVDKFVARMAALRVGDPTDPDTDVGPLATEQGRNEVAKQVEDAAAAGAVIRCGGKRLDRPGWFYPPTVITDISKDMALYTEEVFGPVASVFRAANIDEAVEIANATTFGLGSNAWTRDETEQRRFIDDIVAGQVFINGMTVSYPELPFGGVKRSGYGRELSAHGIREFCNIKTVWIA,val_WT_idx007238,zn2+ +val_WT_idx008882,val,C[C@@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(O)nc(=N)[nH]c43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O,MSIIRLQGGLGNQLFQFSFGYALSKINGTPLYFDISHYAENDDHGGYRLNNLQIPEEYLQYYTPKINNIYKLLVRGSRLYPDIFLFLGFCNEFHAYGYDFEYIAQKWKSKKYIGYWQSEHFFHKHILDLKEFFIPKNVSEQANLLAAKILESQSSLSIHIRRGDYIKNKTATLTHGVCSLEYYKKALNKIRDLAMIRDVFIFSDDIFWCKENIETLLSKKYNIYYSEDLSQEEDLWLMSLANHHIIANSSFSWWGAYLGSSASQIVIYPTPWYDITPKNTYIPIVNHWINVDKHSSC,val_WT_idx008882,l-ornithine +val_WT_idx010524,val,CCCC(=O)Oc1ccc([N+](=O)[O-])cc1,MTPELRAKLESLGRDLTPEMLGGTTQTFAAMATGSDPEVEVTRDLEYGEDPRHRLDLFRKADTRDAPVLVFVHGGGFVMGDKRSAETPFYDNIGVFAAQQGFVGVTITYRLAPAHQFPSGPEDLAAVVRWLKANVAQYGGDPDKIVLSGQSAGAAHVASYVAHKAHHATEGGGIAGAILMSGIYDTLTATPNEFHIAYYGDDPKGWGPASSMAGLINTEIPLMLTVSEFDPEDFQRQAAQFVGAWGMAHAAYPEMHYLAGHNHLSPAQSIGTEIKAIGRMVAGFVRRVTR,val_WT_idx010524,nad+ +val_WT_idx003795,val,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)Cc3cccs3)[C@H]2SC1,MSIQHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDKLGARVGYIELDPNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVKYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDSWEPELNEAIPNDERDTTMPAAMRTTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRCALPAGWLIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW,val_WT_idx003795,penicillin g +val_MD_idx006745,val,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccc(O)cc1,MHRTSNGSHATGGNLPDVASHYPVAYEQTLDGTVGFVIDEMTPERATASVEVTDTLRDRWGLVHGGAYCALAEMLATEATVAVVHEKGMMAVGQSNHTSFFRPVKEGHVRAEAVRIHAGSTTWFWDVSLRDDAGRLCAVSSMSIAVRPRRD,val_MD_idx006745,amp +val_MD_idx002303,val,[Mn+2],MYEPKPEHRFTFGLWTVGNVGRDPFGDAVRERLDPVYVVHKLAELGAYGVNLHDEDLIPRGTPPQERDQIVRRFKKALDETGLKVPMVTANLFSDPAFKDGAFTSPDPWVRAYALRKSLETMDLGAELGAEIYVVWPGREGAEVEATGKARKVWDWVREALNLMAAYAEDQGYGYRFALEPKPNEPRGDIYFATVGSMLAFIHTLDRPERFGLNPEFAHETMAGLNFVHAVAQALDAGKLFHIDLNDQRMSRFDQDLRFGSENLKAAFFLVDLLESSGYQGPRHFDAHALRTEDEEGVWAFARGCMRTYLILKERAEAFREDPEVKELLAAYYQEDPAALALLGPYSREKAEALKRAELPLEAKRRRGYALGRLDQLAVEYLLGVRG,val_MD_idx002303,nadp+ +val_MD_idx003082,val,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MYKDLEGKVVVITGSSTGLGKSMAIRFATEKAKVVVNYRSKEDEANSVLEEIKKVGGEAIAVKGDVTVESDVINLVQSAIKEFGKLDVMINNAGLENPVPSHEMSLSDWNKVIDTNLTGAFLGSREAIKYFVENDIKGTVINMSSVHEKIPWPLFVHYAASKGGMRLMTKTLALEYAPKGIRVNNIGPGAINTPINAEKFADPEQRADVESMIPMGYIGEPEEIAAVAAWLASSEASYVTGITLFADGGMTLYPSFQAGRG,val_MD_idx003082,h2o2 +val_WT_idx006107,val,COc1cc(CN)ccc1O,MTRTLPPGVSDERFDAALQRFRDVVGDKWVLSTADELEAFRDPYPVGAAEANLPSAVVSPESTEQVQDIVRIANEYGIPLSPVSTGKNNGYGGAAPRLSGSVIVKTGERMNRILEVNEKYGYALLEPGVTYFDLYEYLQSHDSGLMLDCPDLGWGSVVGNTLDRGVGYTPYGDHFMWQTGLEVVLPQGEVMRTGMGALPGSDAWQLFPYGFGPFPDGMFTQSNLGIVTKMGIALMQRPPASQSFLITFDKEEDLEQIVDIMLPLRINMAPLQNVPVLRNIFMDAAAVSKRTEWFDGDGPMPAEAIERMKKDLDLGFWNFYGTLYGPPPLIEMYYGMIKEAFGKIPGARFFTHEERDDRGGHVLQDRHKINNGIPSLDELQLLDWVPNGGHIGFSPVSAPDGREAMKQFEMVRNRANEYNKDYAAQFIIGLREMHHVCLFIYDTAIPEAREEILQMTKVLVREAAEAGYGEYRTHNALMDDVMATFNWGDGALLKFHEKIKDALDPNGIIAPGKSGIWSQRFRGQNL,val_WT_idx006107,3-phospho-d-glycerate +val_MD_idx008148,val,CC(O)=N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(O)(C(=O)O)C[C@@H]1O,MATNLRGVMAALLTPFDQQQALDKASLRRLVQFNIQQGIDGLYVGGSTGEAFVQSLSEREQVLEIVAEEAKGKIKLIAHVGCVSTAESQQLAASAKRYGFDAVSAVTPFYYPFSFEEHCDHYRAIIDSADGLPMVVYNIPALSGVKLTLDQINTLVTLPGVGALKQTSGDLYQMEQIRREHPDLVLYNGYDEIFASGLNAGADGGIGSTYNIMGWRYQGIVKALKEGDNQTAQKLQTECNKVIDLLIKTGVFRGLKTVLHYMDVVSVPLCRKPFGPVDEKYLPELKALAQQLMQERG,val_MD_idx008148,(r)-5-diphosphomevalonate +val_WT_idx006499,val,C[C@@H]1Nc2[nH]c(=N)nc(O)c2N2CN(c3ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]4O[C@H](COP(=O)(O)O[C@@H](CCC(=O)O)C(=O)O)[C@@H](O)[C@H]4O)cc3)[C@H](C)[C@@H]12,MKLAILGAGCYRTHAASGITNFSRACEVAEMVGKPEIAMTHSTITMGAELKELAGVDEVVVADPVFDNQFTVIDDFAYEDVIEAHKEDPEKIMPQIREKVNEVAKELPKPPEGAIHFTHPEDLGFEITTDDREAVADADFIMTWFPKGDMQPDIINKFIDDIKPGAIVTHACTIPTTKFYKIFEQKHGDLVTKPETLNVTSYHPGAVPEMKGQVYIAEGYASEDAIETLFELGQKARGNAYRLPAELLGPVCDMCSALTAITYAGILSYRDSVTQVLGAPASFAQMMAKESLEQITALMEKVGIDKMEENLDPGALLGTADSMNFGASAEILPTVFEILEKRKK,val_WT_idx006499,p-nitrophenyl acetate +val_MD_idx002860,val,CC(C)[C@H](C(=O)O)[C@@H](O)C(=O)O,MYRVAVIPGDGIGPEVIDGAVRVLKAVTGRVRFEYYEGGVDVFQECGSPIREEDLEEIRRSDAVLFGATTVPFDLPGYRSLILTLRKELGLYANLRIIPDLRTGREIVIVRENSEGLYFGIGAVVNGRAVDVRLITREGAERIARFAVEQAKARGSFITFVHKANVLTGDKFFRRIVREVAGEEGVEVRDAIIDSFTIKLVRNPWEHGVILSENLFGDILSDLATVHAGSIGIVPSGNYGDGIALFEPVHGSAPDIAGKGIANPIGAILSGAMLLDYLGLDGSLIRAAVRGYVVNGELTPDMGGRARTEDVVRGIIGEIEDLLSMDEVWRDEIRLSRLESDISRMAG,val_MD_idx002860,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +val_MD_idx007075,val,O=[N+]([O-])c1ccc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)cc1,MLSNARIIAAGCIAAGSLVAAGPCDIYSSGGTPCVAAHSTTRALFSAYTGPLYQVKRGSDGATTAISPLSSGVANAAAQDAFCAGTTCLITIIYDQSGRGNHLREAPPGGFSGPESNGYDNLASAIGAPVTLNGQKAYGVFVSPGTGYRNNAASGTAKGDAAEGMYAVLDGTHYNGACCFDYGNAETNSRDTGNGHMEAIYFGDSTVWGTGSGKGPWIMADLGNGLFSGSSPGNNAGDPSISYRFVTAAIKGQPNQWAIRGGNAASGSLSTFYSGARPQVSGYNPMSKEGAIILGIGGDNSNGGQGTFYEGVMTSGYPSDATENSVQANIVAARYAVAPLTSGPALTVGSSISLRATTACCTTRYIAHSGSTVNTQVVSSSSATALKQQASWTVRAGLANNACFSFESQDTSGSYIRHSNFGLVLNANDGSKLFAEDATFCTQAGINGQGSSIRSWSYPTRYFRHYNNTLYIASNGGVHVFDATAAFNDDVSFVVSGGFA,val_MD_idx007075,s-inosyl-l-homocysteine +val_WT_idx007697,val,C[C@@H](N)C(=O)O,MRVLVLGSGVIGTASAYYLARAGFEVVVVDRQDGPALETSFANAGQVSPGYASPWAAPGIPLKAMKWLLEKHAPLAIKLTSDPSQYAWMLQMLRNCTAERYAVNKERMVRLSEYSRDCLDELRAETGIAYEGRTLGTTQLFRTQAQLDAAGKDIAVLERSGVPYEVLDRDGIARVEPALAKVADKLVGALRLPNDQTGDCQLFTTRLAEMAKGLGVEFRFGQNIERLDFAGDRINGVLVNGELLTADHYVLALGSYSPQLLKPLGIKAPVYPLKGYSLTVPITNPEMAPTSTILDETYKVAITRFDQRIRVGGMAEIAGFDLSLNPRRRETLEMITTDLYPEGGDISQATFWTGLRPATPDGTPIVGATRYRNLFLNTGHGTLGWTMACGSGRYLADLMAKKRPQISTEGLDISRYSNSPENAKNAHPAPAH,val_WT_idx007697,penicillin g +val_WT_idx011010,val,O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO,MLMKYAHHFHAYQPGDIVHVKDGDGSRPIEYEERRSPVAIRIRGEEVRGENWTRAMLYSYEHIADTLSRMEGVSIDIEPFTFLMLLRYRRRAFEDTVELLQRFDAVPTTPFHPIVPHLDEFEQRILARVSFDFYAPLIGKKPVIGYWLPEAVITRKTAEIVESSTDRRLVFLLDERQLLYDFPQAKHSCNRYSSSFVFGREWSLSDAFAFNTLDVPGLVERTLSYRDDHKENLGVPYLVFTASDLESLLGNPEQLDRFTAWMDGLKGRGVERVSAMEFVAKKLSGEFRRLDGECSFEMPVKDYSSWSDYFDLSLDGKTSDSRWLGYRRADGRVFAREARGKGISQLWKVAFTRLFEELNRTVRLGVLKGLAELNALSEEFLVRYARVFFRDYYDHFGLETSMDYVLEPANGDEKALRLGRIYYLMLLANHSCPRFWENLDTRVAFGNISTMAKALIELMRYFDGSELQGFFIEAYLKLLNFDKLYHLWNLSAMPPLEGWETSWRAWEEALKPEVPNSGYNVVTRAALYVGKRDLRGELRNLIGHYNLDWAVADTGHIPGEVHGDWENREWCEHRL,val_WT_idx011010,xylitol +val_WT_idx010876,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)(O)O,MKIYLVGGAVRDALLGLPVKDRDWVVVGSTPQEMLDAGYQQVGRDFPVFLHPQTHEEYALARTERKSGSGYTGFTCYAAPDVTLEDDLKRRDLTINALAQDDNGEIIDPYNGLGDLQNRLLRHVSPAFGEDPLRVLRVARFAARYAHLGFRIADETLALMREMTHAGELEHLTPERVWKETESALTTRNPQVFFQVLRDCGALRVLFPEIDALFGVPAPAKWHPEIDTGIHTLMTLSMAAMLSPQVDVRFATLCHDLGKGLTPPELWPRHHGHGPAGVKLVEQLCQRLRVPNEIRDLARLVAEFHDLIHTFPMLNPKTIVKLFDSIDAWRKPQRVEQLALTSEADVRGRTGFESADYPQGRWLREAWEVAQSVPTKAVVEAGFKGVEIREELTRRRIAAVASWKEQRCPKPE,val_WT_idx010876,pyruvate +val_WT_idx013422,val,O=C(O)[C@@H]1CCCN1,MFADHVFHVVDTHTEGEPTRIVLSGVNVKGEDIIEKREYFKEHYDWIRTALLHEPRGHSDQFGAVLVPSDIADFGVIYMDTSGYLDMCGHATMGVATVLVELGIIEKKEPYTTVKLETPAGLVEAKAKVKGGVVKEVTVVDVPSFYVGEFVIEYPGRGKIKVDVAFGGNFYVIADARDLGLRVRREYIKELIPTALKLIKVANEQIKVQHPRKGVQNRINLAMLTDEPEREDSDGKNVVIWGEGSVDRSPCGTGSASRVATLYSKGILKEGDIFVHESILGTQFRIKIVGTTKIGEYTAIIPEITGSAYITKISQDIISKNDPLWKGFLLR,val_WT_idx013422,succinyl-coa +val_MD_idx008163,val,O=C(O)CCC(=O)c1ccccc1C(=O)O,MIYPDEAMLYAPVEWHDCSEGFEDIRYEKSTDGIAKITINRPQVRNAFRPLTVKEMIQALADARYDDNIGVIILTGAGDKAFCSGGDQKVRGDYGGYKDDSGVHHLNVLDFQRQIRTCPKPVVAMVAGYSIGGGHVLHMMCDLTIAADNAIFGQTGPKVGSFDGGWGASYMARIVGQKKAREIWFLCRQYDAKQALDMGLVNTVVPLADLEKETVRWCREMLQNSPMALRCLKAALNADCDGQAGLQELAGNATMLFYMTEEGQEGANAFNQKRQPDFSKFKRNP,val_MD_idx008163,"d-ribulose 1,5-bisphosphate" +val_WT_idx010716,val,CCSC(=O)CC(C)=O,MLRLSAPGQLDDDLCLLGDVQVPVFLLRLGEASWALVEGGISRDAELVWADLCRWVADPSQVHYWLITHKHYDHCGLLPYLCPRLPNVQVLASERTCQAWKSESAVRVVERLNRQLLRAEQRLPEACAWDALPVRAVADGEWLELGPRHRLQVIEAHGHSDDHVVFYDVRRRRLFCGDALGEFDEAEGVWRPLVFDDMEAYLESLERLQRLPTLLQLIPGHGGLLRGRLAADGAESAYTECLRLCRRLLWRQSMGESLDELSEELHRAWGGQSVDFLPGELHLGSMRRMLEILSRQALPLD,val_WT_idx010716,"4-androstene-3alpha,17beta-diol" +val_MD_idx004237,val,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)/C=C/c1ccc(O)cc1,MTKDLYELGDAPPLGTAPKQMYASLIRQERYGRPVDAFRTEVVDVPPVGPGQVLVKVMAAGVNYNNVWAALGEPLDVIAARQKQGATEDFHIGGSDLSGIVWAVGDGVRLKPGAEVVVLACRWDESAQDIRLGADPVTSSTQRVWGYEENYGSFAQFAVVDEYMCHPKPQRLSWAAASCYMATAATAYRQLFGWEPHTVRPGDPVLIWGGAGGLGSIAIQLVRHVGGIPVAVVSSEERGEFCMRLGAKGWIDRREFDHWGRLPDTTDEEAMKQWLDGARAFGRRFWEVLGERRAPRIVLEHSGADTIPTSIYMADNAGMVVICGGTTGYNGDVDLRFLWMRQKRLQGSHAASAREAREITRLIDQGAIDPCLSRTFGFEEIGLAHQLIHDNQHPSGNMAVLVNATE,val_MD_idx004237,butanoyl-coa +val_WT_idx003090,val,O=C(O)C(=O)C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MSKAGASLATCYGPVSADVIAKAENIRLLILDVDGVLSDGLIYMGNNGEELKAFNVRDGYGIRCALTSDIEVAIITGRKAKLVEDRCATLGITHLYQGQSNKLIAFSDLLEKLAIAPENVAYVGDDLIDWPVMEKVGLSVAVADAHPLLIPRADYVTRIAGGRGAVREVCDLLLLAQGKLDEAKGQSI,val_WT_idx003090,h2o2 +val_WT_idx012614,val,N[C@@H](Cc1cnc[nH]1)C(=O)O,MMEPEEYRERGREMVDYICQYLSTVRERRVTPDVQPGYLRAQLPESAPEDPDSWDSIFGDIERIIMPGVVHWQSPHMHAYYPALTSWPSLLGDMLADAINCLGFTWASSPACTELEMNVMDWLAKMLGLPEHFLHHHPSSQGGGVLQSTVSESTLIALLAARKNKILEMKTSEPDADESCLNARLVAYASDQAHSSVEKAGLISLVKMKFLPVDDNFSLRGEALQKAIEEDKQRGLVPVFVCATLGTTGVCAFDCLSELGPICAREGLWLHIDAAYAGTAFLCPEFRGFLKGIEYADSFTFNPSKWMMVHFDCTGFWVKDKYKLQQTFSVNPIYLRHANSGVATDFMHWQIPLSRRFRSVKLWFVIRSFGVKNLQAHVRHGTEMAKYFESLVRNDPSFEIPAKRHLGLVVFRLKGPNCLTENVLKEIAKAGRLFLIPATIQDKLIIRFTVTSQFTTRDDILRDWNLIRDAATLILSQHCTSQPSPRVGNLISQIRGARAWACGTSLQSVSGAGDDPVQARKIIKQPQRVGAGPMKRENGLHLETLLDPVDDCFSEEAPDATKHKLSSFLFSYLSVQTKKKTVRSLSCNSVPVSAQKPLPTEASVKNGGSSRVRIFSRFPEDMMMLKKSAFKKLIKFYSVPSFPECSSQCGLQLPCCPLQAMV,val_WT_idx012614,phenethylamine +val_MD_idx002310,val,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MTHIRFDYSKALSFFGEHELTYLRDAVKVAHHSLHEKTGVGNDFLGWLDLPVNYDKEEFARIQKAAAKIQADSDVLLVIGIGGSYLGARAAIEMLHHSFYNALPKEKRNTPQIIFVGNNISSTYMKEVMDLLEGKDFSINVISKSGTTTEPAIAFRIFRKLLEEKYGKEEARKRIYATTDRARGALKTLATAEGYETFIIPDDVGGKYSVLTAVGLLPIAVSGANIEEMMKGAAQAREDFSSSELEENAAYQYAAIRNILYNKGKTIELLINYEPALQYFAEWWKQLFGESEGKDQKGIFPASANFSTDLHSLGQYIQEGRRDLFETVLKVEKPRHDLVIEAEENDLDGLNYLAGKTVDFVNTKAFEGTLLAHTDGGVPNLVITLPELNEYTFGYLVYFFEKACAMSGYLLGVNPFDQPGVEAYKVNMFALLGKPGYEEKKAELEKRLK,val_MD_idx002310,nad+ +val_WT_idx008047,val,CCCCCCCC(O)CC(=O)O,MPREIRLPESSVVVRPAPMESATYSQSSRLQAAGLSPAITLFEKAAQTVPLPDAPQPVVIADYGVATGHNSLKPMMAAINALRRRIREDRAIMVAHTDVPDNDFTALFRTLADDPDSYLHHDSASFASAVGRSFYTQILPSNTVSLGWSSWAIQWLSRIPAGAPELTDHVQVAYSKDERARAAYAHQAATDWQDFLAFRGRELCPGGRLVVLTMALDEHGHFGYRPMNDALVAALNDQVRDGLLRPEELRRMAIPVVARAEKDLRAPFAPRGWFEGLTIEQLDVFNAEDRFWAAFQSDGDAESFGAQWAGFARAALFPTLAAALDCGTGDPRATAFIEQLEASVADRLASQPEPMRIPLASLVLAKRA,val_WT_idx008047,4-chlorobenzoyl-coa +val_WT_idx000118,val,CC[C@H](C)O,MDLTNKNVIFVAALGGIGLDTSRELVKRNLKNFVILDRVENPTALAELKAINPKVNITFHTYDVTVPVAESKKLLKKIFDQLKTVDILINGAGILDDHQIERTIAINFTGLVNTTTAILDFWDKRKGGPGGIIANICSVTGFNAIHQVPVYSASKAAVVSFTNSLAKLAPITGVTAYSINPGITRTPLVHTFNSWLDVEPRVAELLLSHPTQTSEQCGQNFVKAIEANKNGAIWKLDLGTLEAIEWTKHWDSHI,val_WT_idx000118,nad+ +val_WT_idx008736,val,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@@H](O)[C@@H](O)[C@@H]1O,MIHEKYTEMRNEQEALLSRKNTKTSFYNGIYDRYEHPVLTREHIPLHWRYDLNKETNPFFQERLGINAVFNAGAIKLNDRYCLVARVEGNDRKSFFAVAESDKGTEGFRFRQYPVCLPALTDDETNVYDMRLTQHEDGWIYGVFCVEKSAGTADLSEAVASAGIARTKDLTNWERLPDLVTLRSPQQRNVTLLPEFVDGKYAFYTRPMDGFIETGSGGGIGFGLADDITHAVIDEERMTSIRRYHTITESKNGAGATPIKTERGWLNIAHGVRNTAAGLRYVIYCFVTDLSEPWKVIAEPGGYLIAPFKDERVGDVSNVVFTNGAIVDDNGDVYIYYASSDTRLHVAVSSIDKLLDYAFNTPADALRTAECVKQRCDLIKRNIELL,val_WT_idx008736,n(omega)-(l-arginino)succinate +val_WT_idx003507,val,CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O,MRSTLLAFALAVALPAAHTSAAEVPLPQLRAYTVDASWLQPMAPLQIADHTWQIGTEDLTALLVQTPDGAVLLDGGMPQMASHLLDNMKARGVTPRDLRLILLSHAHADHAGPVAELKRRTGAKVAANAESAVLLARGGSDDLHFGDGITYPPANADRIVMDGEVITVGGIVFTAHFMAGHTPGSTAWTWTDTRNGKPVRIAYADSLSAPGYQLQGNPRYPHLIEDYRRSFATVRALPCDVLLTPHPGASNWDYAAGARAGAKALTCKAYADAAEQKFDGQLAKETAGAR,val_WT_idx003507,pentachlorophenol +val_WT_idx012640,val,O=C=O,MSPQTETKTGVGFKAGVKDYKLTYYTPEYETKDTDILAAFRVTPQPGVPPEEAGAAVAAESSTGTWTTVWTDGLTSLDRYKGRCYGIEPVAGEENQYIAYVAYPLDLFEEGSVTNMFTSIVGNVFGFKALRALRLEDLRIPVAYVKTFQGPPHGIQVERDKLNKYGRPLLGCTIKPKLGLSAKNYGRAVYECLRGGLDFTKDDENVNSQPFMRWRDRFLFCAEAIYKAQAETGEIKGHYLNATAGTCEEMMKRAIFARELGVPIVMHDYLTGGFTANTSLAHYCRDNGLLLHIHRAMHAVIDRQKNHGIHFRVLAKALRMSGGDHIHSGTVVGKLEGERDITLGFVDLLRDDFIEKDRSRGIYFTQDWVSLPGVLPVASGGIHVWHMPALTEIFGDDSVLQFGGGTLGHPWGNAPGAVANRVALEACVQARNEGRDLASEGNEIIREATKWSPELAAACEVWK,val_WT_idx012640,(r)-alpha-methylbenzylamine +val_WT_idx007589,val,O=C(O)CNCP(=O)(O)O,MCKKYDVAIIGGGVIGSSVAHFLAERGHKVAIVEKQSIASEASKAAAGLLGVQAEWDAYDPLFELARESRAIFPQLAAVLREKTGVDIGYEEKGIYRIAQNEDEKERILHIMDWQQKTGEDSYFLTGDHVREKEPYLSESIIGAVYYPKDGHVIAPELTKAFAHSAAISGADIYEQTEVFDIRIENNKVTGVITSEGIVTCEKVVIAGGSWSTKLLSYFHRDWGTYPVKGEVVAVRSRKQLLKAPIFQERFYITPKRGGRYVIGATMKPHTFNKTVQPESITSILERAYTILPALKEAEWESTWAGLRPQSNHEAPYMGEHEEIKGLYTCTGHYRNGILLSPISGQYMADLIEGKQENHLLDSLLSRRV,val_WT_idx007589,amoxicillin +val_MD_idx000958,val,N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21,MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCNTLYQFYVNDGKLSLQLYQRSADIFLGVPFDIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV,val_MD_idx000958,nadph +val_WT_idx007418,val,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL,val_WT_idx007418,ampicillin +val_WT_idx004514,val,O=C(O)[C@@H]1CCCN1,MRTSQYLLSTLKETPADAEVISHQLMLRAGMIRKLASGLYTWLPTGVRVLKKVENIVREEMNNAGAIEVSMPVVQPADLWQESGRWEQYGPELLRFVDRGERPFVLGPTHEEVITDLIRNELSSYKQLPLNFYQIQTKFRDEVRPRFGVMRSREFLMKDAYSFHTSQESLQETYDAMYAAYSKIFSRMGLDFRAVQADTGSIGGSASHEFQVLAQSGEDDVVFSDTSDYAANIELAEAIAPKEPRAAATQEMTLVDTPNAKTIAELVEQFNLPIEKTVKTLLVKAVEGSSFPQVALLVRGDHELNEVKAEKLPQVASPLTFATEEEIRAVVKAGPGSLGPVNMPIPVVIDRTVAAMSDFAAGANIDGKHYFGINWDRDVATPEVADIRNVVAGDPSPDGQGRLLIKRGIEVGHIFQLGTKYSEALKASVQGEDGRNQILTMGCYGIGVTRVVAAAIEQNYDERGIVWPDAIAPFQVAILPMNMHKSFRVQELAEKLYSELRAQGIEVLLDDRKERPGVMFADMELIGIPHTIVLGDRNLDNDDIEYKYRRNGEKQLIKTGDIVEYLVKQIKG,val_WT_idx004514,methotrexate +val_WT_idx002074,val,N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2,MSAPTNLEQVLAAGGNTVEMLRNSQIGAYVYPVVAPEFSNWRTEQWAWRNSAVLFDQTHHMVDLYIRGKDALKLLSDTMINSPKGWEPNKAKQYVPVTPYGHVIGDGIIFYLAEEEFVYVGRAPAANWLMYHAQTGGYNVDIVHDDRSPSRPMGKPVQRISWRFQIQGPKAWDVIEKLHGGTLEKLKFFNMAEMNIAGMKIRTLRHGMAGAPGLEIWGPYETQEKARNAILEAGKEFGLIPVGSRAYPSNTLESGWIPSPLPAIYTGDKLKAYREWLPANSYEASGAIGGSFVSSNIEDYYVNPYEIGYGPFVKFDHDFIGRDALEAIDPATQRKKVTLAWNGDDMAKIYASLFDTEADAHYKFFDLPLANYANTNADAVLDAAGNVVGMSMFTGYSYNEKRALSLATIDHEIPVGTELTVLWGEENGGTRKTTVEPHKQMAVRAVVSPVPYSVTARETYEGGWRKAAVTA,val_WT_idx002074,isocitrate +val_WT_idx006457,val,CCOO,MSLINTKIKPFKNQAFKNGEFIEVTEKDTEGRWSVFFFYPADFTFVCPTELGDVADHYEELQKLGVDVYSVSTDTHFTHKAWHSSSETIAKIKYAMIGDPTGALTRNFDNMREDEGLADRATFVVDPQGIIQAIEVTAEGIGRDASDLLRKIKAAQYVAAHPGEVCPAKWKEGEATLAPSLDLVGKI,val_WT_idx006457,3'-phosphoadenylyl sulfate +val_WT_idx001211,val,CC(C)(C)OO,METNFSFDSNLIVIIIITLFATRIIAKRFLSTPKMVSQETVAHVKDLIGQKEVFVAAKTYCPYCKATLSTLFQELNVPKSKALVLELDEMSNGSEIQDALEEISGQKTVPNVYINGKHIGGNSDLETLKKNGKLAEILKPVFQ,val_WT_idx001211,nad+ +val_WT_idx008621,val,OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,MASRSFNVCIRSLIAGSLLTATALSAQAQSGYPIPTPHSGQAYDPFADFTAKWTRANARQIKAQSHVPVSPDQNSLPLNLTMPDIPADFPQTNPDVWVWDTWPLADVHGNQLSFQGWEVIFSLTADPHAGYVFDDRHVHARIGFFYRKAGIPANQRPIDGGWIYGGHLFPDGSSVKVFGNVPMTQNAEWSGGARFVGGPYADGPQHAYLKNNNVSLYYTATSFNRNAQGGNITPPIAIISRADGQIQADDKHVWFTGFDQHLPLLAPDGKYYQTGQQNEFFSFRDPYVFLDPAHPGKTFMVFEGNTAVQRGSRSCTEADLGYSPNDPNKEDLNAVMDSGAIYQMANVGLAVATNDELTQWKFLPPILSGNCVNDQTERPQIYLKDGKYYLFTISHRTTYAAGVDGPDGVYGFVGDGIRSDFIPLNGLSGLTLGNPTDLYQPAGAPYALNPNQNPRTFQSYSHYVMPGGLVESFIDAIGTRRGGALAPTVKININRTSTILDRTYGNAGLGGYGDIPANLPALGQGNGHGVTNGQ,val_WT_idx008621,mg2+ +val_WT_idx002376,val,O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1,MKLYYKVGACSLAPHIILSEAGLPYELEAVDLKAKKTADGGDYFAVNPRGAVPALEVKPGTVITQNAAILQYIGDHSDVAAFKPAYGSIERARLQEALGFCSDLHAAFSGLFAPNLSEEARAGVIANINRRLGQLEAMLSDKNAYWLGDDFTQPDAYASVIIGWGVGQKLDLSAYPKALKLRERVLARPNVQKAFKEEGLN,val_WT_idx002376,nadph +val_WT_idx005757,val,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSNKIKVEKPLVILHGDEMAQIAFERLLEQFVTSRLDINLLEVDLSAEKRFTTNGQVVLDAIDALIEHGVGIKNAGMTVNRSQLDELLAKYPDVKESELDKLATKSPNGAIRKGIGGNITREDIEFQNLTSVRPDWIDRDIEVDTMDSGGLDFSYSELSNATGVAKVMFVGSSGDPVELHRRTLKKGDPWMLANNSLEEVEAWAHRFFQRALDEKRDIYLGLKDTVVPGYDGVMRAAIEAIYERDYKEKVAAAGLKYHYELIDAQAARIVSNPPERALWGVPDNVSGMKLYKLVQQLKHYGLPERKANVSISRMSAGGGDQYGSYNTPAPEDGIIKVVVDGVEKHARMVKANDPILFMSNDRDAIKDWVKQVFKDASINKKEVYFGLKREFVNYDEVYSSIILEIRKELAALDTPPPSFMIMRPSRQLSKMICDPPRWGLYPAQNLDGDIFSDISAALGGSLATASSVIKSKDGTLLYEAPHGTAHDLYLRYLETDGKEAHFNSSALIFAVANALEEMARREENEALADYAQRLKAALIDTVAQGTITGDLKGKTLDPESENVVDMYGFLDAIEANLNAS,val_WT_idx005757,d-ribose +val_MD_idx007277,val,CC(O)=Nc1ccnc(O)n1,MQPNDITFFQRFQDDILAGRKTITIRDESESHFKTGDVLRVGRFEDDGYFCTIEVTATSTVTLDTLTEKHAEQANMTLTELKKVIADIYPGQTQFYVIEFKCL,val_MD_idx007277,cyanuric acid +val_WT_idx000208,val,O=C(CO)[C@@H](O)CO,MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAHVVAVSRTQADLDSLVSECPGVETVCVDLADWEATEQALSSVGPVDLLVNNAAVALLQPFLEVTKEAFDMSFNVNLRAVIQVSQIVARGMIARGAPGAIVNVSSQASQRALANHSVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTSMGRTNWSDPHKAKVMLDRIPLGKFAEVENVVDAILFLLSHRSNMTTGSTLPVDGGFLVT,val_WT_idx000208,11-cis-retinol +val_MD_idx007023,val,CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12,MLKPQQTTTRDLISLDGLWKFALASDDNNTQPWTSQLKTSLECPVPASYNDIFADSKIHDHVGWVYYQRDVIVPKGWSEERYLVRCEAATHHGRIYVNGNLVADHVGGYTPFEADITDLVAAGEQFRLTIAVDNELTYQTIPPGKVEILEATGKKVQTYQHDFYNYAGLARSVWLYSVPQQHIQDITVRTDVQGTTGLIDYNVVASTTQGTIQVAVIDEDGTTVATSSGSNGTIHIPSVHLWQPGAAYLYQLHASIIDSSKKTIDTYKLATGIRTVKVQGTQFLINDKPFYFTGFGKHEDTNIRGKGHDDAYMVHDFQLLHWMGANSFRTSHYPYAEEVMEYADRQGIVVIDETPAVGLAFSIGAGAQTSNPPATFSPDRINNKTREAHAQAIRELIHRDKNHPSVVMWSIANEPASNEDGAREYFAPLPKLARQLDPTRPVTFANQGLATYKADRIADLFDVLCLNRYFGWYTQTAELDEAEAALEEELRGWTEKYDKPIVMTEYGADTVAGLHSVMVTPWSEEFQVEMLDMYHRVFDRFEAMAGEQVWNFADFQTAVGVSRVDGNKKGVFTRDRKPKAAAHLLRKRWTNLHNGTAEGGKTFQ,val_MD_idx007023,p-nitrophenyl-beta-d-xylopyranoside +val_WT_idx011866,val,C[C@H]1[C@H](N=C(O)/C(=N\OC(C)(C)C(=O)O)c2csc(=N)[nH]2)C(=O)N1S(=O)(=O)O,MRFIRLCIISLLATLPLAVHASPQPLEQIKLSESQLSGRVGMIEMDLASGRTLTAWRADERFPMMSTFKVVLCGAVLARVDAGDEQLERKIHYRQQDLVDYSPVSEKHLADGMTVGELCAAAITMSDNSAANLLLATVGGPAGLTAFLRQIGDNVTRLDRWETELNEALPGDARDTTTPASMAATLRKLLTSQRLSARSQRQLLQWMVDDRVAGPLIRSVLPAGWFIADKTGASKRGARGIVALLGPNNKAERIVVIYLRDTPASMAERNQQIAGIGAALIEHWQR,val_WT_idx011866,diclofenac +val_WT_idx004093,val,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MAKRIVEPFRIKMVEKIRVPSREEREAALKEAGYNPFLLPSSAVYIDLLTDSGTNAMSDHQWAAMITGDEAYAGSRNYYDLKDKAKELFNYDYIIPAHQGRGAENILFPVLLKYKQKEGKAKNPVFISNFHFDTTAAHVELNGCKAINIVTEKAFDSETYDDWKGDFDIKKLKENIAQHGADNIVAIVSTVTCNSAGGQPVSMSNLKEVYEIAKQHGIFVVMDSARFCENAYFIKARDPKYKNATIKEVIFDMYKYADALTMSAKKDPLLNIGGLVAIRDNEEIFTLARQRCVPMEGFVTYGGLAGRDMAAMVQGLEEGTEEEYLHYRIGQVKYLGDRLREAGIPIQYPTGGHAVFVDCKKLVPQIPGDQFPAQAVINALYLESGVRAVEIGSFLLGRDPATGEQKHADMEFMRLTIARRVYTNDHMDYIADALIGLKEKFATLKGLEFEYEPPVLRHFTARLKPIE,val_WT_idx004093,nad+ +val_MD_idx005765,val,C=C(OP(=O)(O)O)C(=O)O,MDIKINDITLGNNSPFVLFGGINVLESLDSTLQTCAHYVEVTRKLGIPYIFKASFDKANRSSIHSYRGVGLEEGLKIFEKVKAEFGIPVITDVHEPHQCQPVAEVCDVIQLPAFLARQTDLVVAMAKTGNVVNIKKPQFLSPSQMKNIVEKFHEAGNGKLILCERGSSFGYDNLVVDMLGFGVMKQTCGNLPVIFDVTHSLQTRDAGSAASGGRRAQALDLALAGMATRLAGLFLESHPDPKLAKSDGPSALPLHLLEDFLIRIKALDDLIKSQPILTIE,val_MD_idx005765,atp +val_WT_idx009813,val,Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1,MATPPKRGRLEGRVKKIAVEGNIAAGKSTFVNILKQADEGWEVVPEPVARWCNVQQNSEEDCEELTTSQKSGGNVLQMMYEKPERWSFTFQMYACLSRIRAQLKSIDGKLREAENPVVFFERSVYSDRYIFAANLYESDCMNETEWTIYQDWHDWMNKQFGQSLALDGIIYLRATPEKCLNRIYLRGRDEEQEIPIEYLEKLHYKHESWLQHKTLRTDFEYLQEIPILTLDVNEDFKGKKDRYDHMTEKVKEFLSTL,val_WT_idx009813,nadh +val_MD_idx004607,val,CSCC[C@@H](N)C(=O)O,MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTRDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL,val_MD_idx004607,nadph +val_MD_idx000030,val,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MHVNGKVALVTGAAQGIGRAFAEALLLKGAKVALVDWNLEAGVQCKAALDEQFEPQKTLFIQCDVADQQQLRDTFRKVVDHFGRLDILVNNAGVNNEKNWEKTLQINLVSVISGTYLGLDYMSKQNGGEGGIIINMSSLAGLMPVAQHPVYCASKHGIVGFTRSAALAANLMNSGVRLNAICPGFVNTAILESIEKEENMGQYIEYKDHIKDMIKYYGILDPPLIANGLITLIEDDALNGAIMKITTSKGIHFQDYDTTPFQAKTQ,val_MD_idx000030,nad+ +val_WT_idx011339,val,CC(O)=N[C@H]1[C@H](Oc2ccc([N+](=O)[O-])cc2)O[C@H](CO)[C@@H](O)[C@@H]1O,MSPVMNTVIPRPSSVLGTGRSFELPADARILVQPNAPEVAQIGEFLAAALRPATGLALPVTAGAAQERGTIHLTTAAADPALGAEGYELLVAPHGVLLAAPRPAGLFRGVQTIRQLLPAAVERRTVAPGPWTLPTGVLRDAPRFAWRGAMLDVARHFFPVADVKRYLDLLAYYKFNVLHLHLTDDQGWRIEIKSWPRLAEYGGSTAVDGAPGGYYTQEQYADLARYAAERYITIVPEIDMPSHTNAALASYALLNCEGEAPALYTGTAVGFSTLCMGKETTFRFMDDVLGELAALTPGPYLHIGGDEADSTSPEDYQTFMRQVQAIVQSHGKTVVGWGEIAQAPLTPGTMVQHWRQDLTPQAAASGHKVILSPAGKTYLDMKYDEATPFGLSWAGYVTVQDAFAWNPGAYLAGVGEDAVAGVEAPLWTETIPTFAEAEFMLFPRLLAVAELGWSPAAGRTWDEFRSRLAHHGPRLEGLGVNFFRAPEIDWPETL,val_WT_idx011339,hydroquinone +val_WT_idx001393,val,Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C,MWTFLGIATFTYFYKKFGDFITLANREVLLCVLVFLSLGLVLSYRCRHRNGGLLGRQQSGSQFALFSDILSGLPFIGFFWAKSPPESENKEQLEARRRRKGTNISETSLIGTAACTSTSSQNDPEVIIVGAGVLGSALAAVLSRDGRKVTVIERDLKEPDRIVGEFLQPGGYHVLKDLGLGDTVEGLDAQVVNGYMIHDQESKSEVQIPYPLSENNQVQSGRAFHHGRFIMSLRKAAMAEPNAKFIEGVVLQLLEEDDVVMGVQYKDKETGDIKELHAPLTVVADGLFSKFRKSLVSNKVSVSSHFVGFLMKNAPQFKANHAELILANPSPVLIYQISSSETRVLVDIRGEMPRNLREYMVEKIYPQIPDHLKEPFLEATDNSHLRSMPASFLPPSSVKKRGVLLLGDAYNMRHPLTGGGMTVAFKDIKLWRKLLKGIPDLYDDAAIFEAKKSFYWARKTSHSFVVNILAQALYELFSATDDSLHQLRKACFLYFKLGGECVAGPVGLLSVLSPNPLVLIGHFFAVAIYAVYFCFKSEPWITKPRALLSSGAVLYKACSVIFPLIYSEMKYMVH,val_WT_idx001393,d-glucose +val_MD_idx006136,val,OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O,MAALRQPQVAELLAEARRAFREEFGAEPELAVSAPGRVNLIGEHTDYNQGLVLPMALELMTVLVGSPRKDGLVSLLTTSEGADEPQRLQFPLPTAQRSLEPGTPRWANYVKGVIQYYPAAPLPGFSAVVVSSVPLGGGLSSSASLEVATYTFLQQLCPDSGTIAARAQVCQQADHSFAGMPCGIMDQFISLMGQKGHALLIDCRSLETSLVPLSDPKLAVLITNSNVRHSLASSEYPVRRRQCEEVARALGKESLREVQLEELEAARDLVSKEGFRRARHVVGEIRRTAQAAAALRRGDYRAFGRLMVESHRSLRDDYEVSCPELDQLVEAALAVPGVYGSRMTGGGFGGCTVTLLEASAAPHAMRHIQEHYGGTATFYLSQAADGAKVLCL,val_MD_idx006136,3-phospho-d-glycerate +val_MD_idx002405,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MLKIFNTLTRQKEEFKPIHAGEVGMYVCGITVYDLCHIGHGRTFVAFDVVARYLRFLGYKLKYVRNITDIDDKIIKRANENGESFVALVDRMIAEMHKDFDALNILRPDMEPRATHHIAEIIELTEQLIAKGHAYVADNGDVMFDVPTDPTYGVLSRQDLDQLQAGARVDVVDDKRNPMDFVLWKMSKEGEPSWPSPWGAGRPGWHIECSAMNCKQLGNHFDIHGGGSDLMFPNHENQIAQSTCAHDGQYVNYWMHSGMVMVDREKMSKSLGNFFTVRDVLKYYDAETVRYFLMSGHYRSQLNYSEENLKQARAALERLYTALRGTDKTVAPAGGEAFEARFIEAMDDDFNTPEAYSVLFDMAREVNRLKVEDMAAANAMASHLRKLSAVLGLLEQEPEAFLQSGAQADDSEVAEIEALIQQRLDARKAKDWAAADAARDRLNEMGIVLEDGPQGTTWRRK,val_MD_idx002405,3-hydroxypyruvate +val_MD_idx004750,val,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MSKIVVVGANHAGTACIKTMLTNYGDANEIVVFDQNSNISFLGCGMALWIGEQIAGPEGLFYSDKEELESLGAKVYMESPVQSIDYDAKTVTALVDGKNHVETYDKLIFATGSQPILPPIKGAEIKEGSLEFEATLENLQFVKLYQNSADVIAKLENKDIKRVAVVGAGYIGVELAEAFQRKGREVVLIDVVDTCLAGYYDRDLTDLMAKNMEEHGIQLAFGETVKEVAGNGKVEKIITDKNEYDVDMVILAVGFRPNTTLGNGKIDLFRNGAFLVNKRQETSIPGVYAIGDCATIYDNATRDTNYIALASNAVRTGIVAAHNACGTDLEGIGVQGSNGISIYGLHMVSTGLTLEKAKRLGFDAAVTEYTDNQKPEFIEHGNFPVTIKIVYDKDSRRILGAQMAAREDMSMGIHMFSLAIQEGVTIEKLALTDIFFLPHFNKPYNYITMAALGAKD,val_MD_idx004750,chavicol +val_MD_idx004543,val,C[C@@H](N)C(=O)O,MAKIVVIGAGVAGLTTALQLLRKGHEVTIVSEFTPGDLSIGYTSPWAGANWLTFYDGGKLADYDAVSYPILRELARSSPEAGIRLISQRSHVLKRDLPKLEVAMSAICQRNPWFKNTVDSFEIIEDRSRIVHDDVAYLVEFRSVCIHTGVYLNWLMSQCLSLGATVVKRRVNHIKDANLLHSSGSRPDVIVNCSGLFARFLGGVESKKMYPIRGQVVLVRNSLPFMASFSSTPEKENEDEALYIMTRFDGTSIIGGCFQPNNWSSEPDPSLTHRILSRALDRFPELTKDGPLDIVRECVGHRPGREGGPRVELEKIPGVGFVVHNYGAAGAGYQSSYGMADEAVSYVERALTRPNL,val_MD_idx004543,1-pyrroline-2-carboxylate +val_WT_idx009332,val,O=C(O)C(=O)CC1(C(=O)O)C=CC(O)C=C1,MSAVSDRLPTFPWDKLEPYKARAAAHPDGIVDLSVGTPVDPVPELIQKALVAAADSPGYPTVWGTPELRDALTGWVERRLGARGVTHHHVLPIVGSKELVAWLPTQLGLGPGDKVAHPRLAYPTYEVGARLARADHVVYDDPTELDPTGLKLLWLNSPSNPTGKVLSKAELTRIVAWAREHGILVFSDECYLELGWEADPVSVLHPDVCGGSYEGIVSVHSLSKRSNLAGYRAAFLAGDPAVLGPLLQIRKHGGMMTSAPTQAAVVAALGDDAHVREQRERYAARRTALRDALLSHGFRIEHSEASLYLWATRGESCWDTVAHLADLGILVAPGDFYGSAGEQFVRVALTATDERVAAAVRRLA,val_WT_idx009332,gdp +val_WT_idx010877,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKIYLVGGAVRDALLGLPVKDRDWVVVGSTPQEMLDAGYQQVGRDFPVFLHPQTHEEYALARTERKSGSGYTGFTCYAAPDVTLEDDLKRRDLTINALAQDDNGEIIDPYNGLGDLQNRLLRHVSPAFGEDPLRVLRVARFAARYAHLGFRIADETLALMREMTHAGELEHLTPERVWKETESALTTRNPQVFFQVLRDCGALRVLFPEIDALFGVPAPAKWHPEIDTGIHTLMTLSMAAMLSPQVDVRFATLCHDLGKGLTPPELWPRHHGHGPAGVKLVEQLCQRLRVPNEIRDLARLVAEFHDLIHTFPMLNPKTIVKLFDSIDAWRKPQRVEQLALTSEADVRGRTGFESADYPQGRWLREAWEVAQSVPTKAVVEAGFKGVEIREELTRRRIAAVASWKEQRCPKPE,val_WT_idx010877,pyruvate +val_WT_idx004515,val,O=C(O)[C@@H]1CCCN1,MRLSRFFLPILKENPKEAEIVSHRLMLRAGMLRQEAAGIYAWLPLGHRVLKKIEQIVREEQNRAGAIELLMPTLQLADLWRESGRYDAYGPEMLRIADRHKRELLYGPTNEEMITEIFRAYIKSYKSLPLNLYHIQWKFRDEQRPRFGVMRGREFLMKDAYSFDVDEAGARKSYNKMFVAYLRTFARMGLKAIPMRAETGPIGGDLSHEFIVLAETGESGVYIDRDVLNLPVPDENVDYDGDLTPIIKQWTSVYAATEDVHEPARYESEVPEANRLNTRGIEVGQIFYFGTKYSDSMKANVTGPDGTDAPIHGGSYGVGVSRLLGAIIEACHDDNGIIWPEAVAPFRVTILNLKQGDAATDAACDQLYRELSAKGVDVLYDDTDQRAGAKFATADLIGIPWQIHVGPRGLAEGKVELKRRSDGARENLALADVVARLT,val_WT_idx004515,trimethoprim +val_WT_idx012953,val,CCCCC/C=C\C=C\[C@H](CCCCCCCC(=O)[O-])OO,MSSYSELSNLPIREIPGDYGFPIISAIKDRYDYFYNQGEDAWFHNKAEKYKSTVVKINMAPGPFTSNDYKLVAFLDANSFVCMFDNSLIDKTDTLGGTFKPGKEYYGGYRPVAFIDTKDPNHAALKGYILSSFAKRHNLFIPLFRNTLSDHLFNNLEKQVTEQGKADFNALLPTMTFDFIFRLLCDQKNPSDTVLGAQGPEHLRKWLFPQLIPSLSAKKLPNIIEDMLFHNFLIPFGFIKSDYNKLVDAFSKSAVSMLDEAEKLGIKREEAVQNILFLVGINMFAGLNAFFPHLFRFVGEAGASLHTQLAKEIRSVIKEEGGAITLSAINKMSLVKSVVYETLRLRPPVPLQYGKAKKEFMVQSHDASYKINKGQFVVGYQPMASRDPKIFANPDEFVPDRFMNDGEKMLKHVLWSNGRETESPAPDNKQCPGKDLVHLLGRLILVEFFIRYDTFTLEITPLFRAPNVAFNTLTKASK,val_WT_idx012953,2-(2-oxopropylthio)ethanesulfonate +val_WT_idx006313,val,OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@H]1O,MLPRVTKLNSRLLSLALLGIQIARGAITYQHPDDLPSGVDYDFIVAGGGTAGLVVASRLSENSNWKVLVIEAGPSNKDAFVTRVPGLASTLGAGSPIDWNYTTIPQDGLDGRSLDYPRAKILGGCSTHNGMVYTRGSKDDWNSWAGIIGDQGLGWDSILPAIKKAEKFTQDFTDQSVKGHIDPSVHGFDGKLSVSAAYSNISFNDLLFETTKELNAEFPFKLDMNDGKPIGLGWTQYTIDNHAERSSSATSYLESTGDNVHVLVNTLVTRVLSASGNGTDFRKVEFAVDANSPKKQLEAKKEVIVAGGVIASPQILMNSGIGERKVLQAVGIDTLIDNPSVGKNLSDQGATSVMFDTTLPSTDFDVDAALTEWTNSHTGPLARGARLNHLTFVRLPDDKLNGQDPSSGKNSPHIEFQFAQITPQVPTLGVPKQAPLPAANSYRLLLQLAVVNLYSISRGSISLSDNNPFTYPLIDLNMFKEDIDIAILREGIRSAGRMFSSKAFKNSVNKFVYPPADATSDEDLDAFLRSSTFSYVHGVGTLSMSPKGASWGVVNPDFKVKGTSGLRVVDASVIPHAPAAHTQLPVYAFAEYASALIAKSYN,val_WT_idx006313,alpha-d-glucose 1-phosphate +val_MD_idx006729,val,CC(=O)Oc1ccc([N+](=O)[O-])cc1,MKVVKEFSVCGGRLIKLSHNSNSTKTSMNVNIYLPKHYYAQDFPRNKRIPTVFYLSGLTCTPDNASEKAFWQFQADKYGFAIVFPDTSPRGDEVANDPEGSWDFGQGAGFYLNATQEPYAQHYQMYDYIHKELPQTLDSHFNKNGDVKLDFLDNVAITGISMGGYGAICGYLKGYSGKRYKSCSAFAPIVNPSNVPWGQKAFKGYLGEEKAQWEAYDPCLLIKNIRHVGDDRILIHVGDSDPFLEEHLKPELLLEAVKATSWQDYVEIKKVHGFDHSYYFVSTFVPEHAEFHARNLGLI,val_MD_idx006729,ribose 5-phosphate +val_MD_idx002374,val,O=C(/C=C/c1ccc(O)cc1)c1c(O)cc(O)cc1O,MAASITAITVENLEYPAVVTSPVTGKSYFLGGAGERGLTIEGNFIKFTAIGVYLEDIAVASLAAKWKGKSSEELLETLDFYRDIISGPFEKLIRGSKIRELSGPEYSRKVMEACVAHLKSVGTYGDAEAEAMQKFAEAFKPVNFPPGASVFYRQSPDGILGLSFSPDTSIPEKEAALIENKAVSSAVLETMIGEHAVSPDLKRCLAARLPALLNEGAFKIGN,val_MD_idx002374,2-phthalaldehyde +val_WT_idx011217,val,OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,MLRCVLSGLATSTLVCSLLVSAALDTGIHKHPDLDTWFLVTDKSTYVIGATAEGYVCNVYWGSRLEHMDNLNATLPAYTSSQNPPITYATEELPAFGGLRYRENLLDVELPDGVRELNLLYNGKTNTTGDNHLDVELVDGNRTDLTVTLHYELDIENDIIRRSYTIRNGLKKRVNLSRAQSAAWHPPTALGVDDTRELLTVAGEWGNEAQTQRTILRPGLTHVIQSKRGHTAHQSYPFFALRQVPSDLSPASNEVYFGALAWSGSWEITVDMNIYGYSRITGGIHHHDFGWTLEPGESFTVPEFAAGYTQDGIPGARKLLPRHVRKYQLKNVKTQQKKDMYNPVLYNSWEALTFNITYDKQIALADKAAPMGIELFAVDDGWFGARDNDSAGLGDWFVSKKKFPEGMKPLADHVHKLGMKFGLWFEPEAVNPDSDLYREHPDWVFFYDGIPRYTGRNQLQLNLGLKEVREYLYDRLSTLIREVGIDYIKWDMNRPFAEVTMHHYKRNPREAWVHIVTGFYSIVDRLKKEFPELLIETCSSGGGRMDIGILQKVDNAWTSDNTRPDARLFIQHGASLFLPPRIMYGWVTDSPSDSQIDIPLSFRFHVSYMGGLGIGSNLNTMTEQEIKEATGWIKLYKQIRHIMQNGDLDWLVNPSRVGDLIAATQTTTQDQSEAVVLAFRYNSVFSNALNPIRLRYLEPSAIYRVLVYEEDPEIVAEDYDMSGALLMNKGISLDGLNNIMFRSAVVWVQKK,val_WT_idx011217,cellobiose +val_WT_idx011184,val,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,MSLPPDFKWGFATAAYQIEGSVNEDGRGPSIWDTFCAIPGKIADGSSGAVACDSYKRTKEDIALLKELGANSYRFSISWSRIIPLGGRNDPINQKGIDHYVKFVDDLIEAGITPFITLFHWDLPDALDKRYGGFLNKEEFAADFENYARIMFKAIPKCKHWITFNEPWCSAILGYNTGYFAPGHTSDRSKSPVGDSAREPWIVGHNILIAHARAVKAYREDFKPTQGGEIGITLNGDATLPWDPEDPADIEACDRKIEFAISWFADPIYFGKYPDSMRKQLGDRLPEFTPEEVALVKGSNDFYGMNHYTANYIKHKTGVPPEDDFLGNLETLFYNKYGDCIGPETQSFWLRPHAQGFRDLLNWLSKRYGYPKIYVTENGTSLKGENDMPLEQVLEDDFRVKYFNDYVRAMAAAVAEDGCNVRGYLAWSLLDNFEWAEGYETRFGVTYVDYANDQKRYPKKSAKSLKPLFDSLIRKE,val_WT_idx011184,d-glucose +val_WT_idx009691,val,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)[C@@H](O)C(O)=NCCC(O)=NCCS,MVFVIGITGRICSGKSTLSKTLIKRKIPVIDCDKLGHELYQKGSIVYNDFIKLFGKEVVGVDGSIDRKKLSELVFSNPQNVKIISDLTWPAIYTLLQERIKVLEKEGHPIVGVEAALLIRANWSIVNVIWETRIDEAETIKRLKTRNGLSEEQAKKRIQSQPTQEEYDNKSQVQINTMGTIEETATLINKEVDKLLEQLKITLN,val_WT_idx009691,4-chromanol +val_WT_idx012657,val,O=C=O,MSPQTETKASVGFKAGVKDYKLTYYTPEYETKDTDILAAFRVTPQPGVPPEEAGAAVAAESSTGTWTTVWTDGLTSLDRYKGRCYGIEPVAGEENQYIAYVAYPLDLFEEGSVTNMFTSIVGNVFGFKALRALRLEDLRIPNSYIKTFQGPPHGIQVERDKLNKYGRPLLGCTIKPKLGLSAKNYGRAVYECLRGGLDFTKDDENVNSQPFMRWRDRFLFCAEAIFKAQAETGEIKGHYLNATAGTCEEMIKRAVFARELGAPIVMHDYLTGGFTANTSLAHYCRDNGLLLHIHRAMHAVIDRQKNHGMHFRVLAKALRLSGGDHIHAGTVVGKLEGEREITLGFVDLLRDDFVEKDRSRGIYFTQDWVSLPGVLPVASGGIHVWHMPALTEIFGDDSVLQFGGGTLGHPWGNAPGAVANRVALEACVQARNEGRDLAREGNEIIREAAKWSPELAAACEVWK,val_WT_idx012657,d-tyr +val_MD_idx005661,val,O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1,MIQQIHFYDIPRNRDEDDRTWAPNTSKTRLTLTYKRLPYKTIWVEYPDIERVCKEIGAEPSAFGLLKEGKPYYSLPVIHDPNTGTTISDSIRIARYLDKTYPDTPAVIPAELEAFHAVFEDAFWDTIFMPLFPFLVPAACPQLNPRSEAYFRETREGKFGSILGGKMENWAPTGPVRDDRWKALQAGFTKMAGWLSADGQERPFFMGEKLCYTDIVVGAWLISVKKVFGSDHPEWLQVEKWDGGRWSRLVQVVENF,val_MD_idx005661,atp +val_MD_idx006526,val,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKAMILAGGKGTRVRPITHTIPKPMIPILQKPVMEFLLELLRQHGFDQIMVNVSHLAEEIESYFRDGQRFGVQIAYSFEGNIVDGDLVGKALGSAGGLKKIQEFNPFFDDTFVVLCGDALIDLDLTTAVKLHREKGAIATIITKTVPQELVSSYGVVVTDDNGKILTFQEKPAVEEALSTEINTGIYIFEPEVIDYIPSGQEYDLGGDLFPKLVDSGLPFYAVNMDFEWVDIGKVPDYWQAIRGVLSREIKNVQIPGIEVRPGVYTGINVAANWDNIEIEGPVYIGGMTRIEDGVKIIGPSMIGPSCLICQGAVVDNSVIFEYSRLGPGARLVDKLVFGRYCVDKTGAAIDVQAAALDWLITDARHAAVQYRQEYPSQREISKLLQPE,val_MD_idx006526,methyl indole-3-acetate +val_MD_idx005610,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MAVCGLGSRLGLGSRLGLRGCFGAARLLYPRFQSRGPQGVEDGDRPQPSSKTPRIPKIYTKTGDKGFSSTFTGERRPKDDQVFEAVGTTDELSSAIGFALELVTEKGHTFAEELQKIQCTLQDVGSALATPCSSAREAHLKYTTFKAGPILELEQWIDKYISQLPPLTAFILPSGGKISSALHFCRAVCRRAERRVVPLVQMGETDANVAKFLNRLSDYLFTLARYAAMKEGNQEKIYMKNDPSAESEGL,val_MD_idx005610,atp +val_WT_idx011514,val,N=C(N)NCCC[C@H](N=C(O)CN=C(O)CN)C(=O)O,MDFPCLWLGLLLPLVAALDFNYHRQEGMEAFLKTVAQNYSSVTHLHSIGKSVKGRNLWVLVVGRFPKEHRIGIPEFKYVANMHGDETVGRELLLHLIDYLVTSDGKDPEITNLINSTRIHIMPSMNPDGFEAVKKPDCYYSIGRENYNQYDLNRNFPDAFEYNNVSRQPETVAVMKWLKTETFVLSANLHGGALVASYPFDNGVQATGALYSRSLTPDDDVFQYLAHTYASRNPNMKKGDECKNKMNFPNGVTNGYSWYPLQGGMQDYNYIWAQCFEITLELSCCKYPREEKLPSFWNNNKASLIEYIKQVHLGVKGQVFDQNGNPLPNVIVEVQDRKHICPYRTNKYGEYYLLLLPGSYIINVTVPGHDPHITKVIIPEKSQNFSALKKDILLPFQGQLDSIPVSNPSCPMIPLYRNLPDHSAATKPSLFLFLVSLLHIFFK,val_WT_idx011514,beta-cryptoxanthin +val_WT_idx004549,val,CC(C)C[C@H](N)C(=O)O,MQEQYRPEEIESKVQLHWDEKRTFEVTEDESKEKYYCLSMLPYPSGRLHMGHVRNYTIGDVIARYQRMLGKNVLQPIGWDAFGLPAEGAAVKNNTAPAPWTYDNIAYMKNQLKMLGFGYDWSRELATCTPEYYRWEQKFFTELYKKGLVYKKTSAVNWCPNDQTVLANEQVIDGCCWRCDTKVERKEIPQWFIKITAYADELLNDLDKLDHWPDTVKTMQRNWIGRSEGVEITFNVNDYDNTLTVYTTRPDTFMGCTYLAVAAGHPLAQKAAENNPELAAFIDECRNTKVAEAEMATMEKKGVDTGFKAVHPLTGEEIPVWAANFVLMEYGTGAVMAVPGHDQRDYEFASKYGLNIKPVILAADGSEPDLSQQALTEKGVLFNSGEFNGLDHEAAFNAIADKLTAMGVGERKVNYRLRDWGVSRQRYWGAPIPMVTLEDGTVMPTPDDQLPVILPEDVVMDGITSPIKADPEWAKTTVNGMPALRETDTFDTFMESSWYYARYTCPQYKEGMLDSEAANYWLPVDIYIGGIEHAIMHLLYFRFFHKLMRDAGMVNSDEPAKQLLCQGMVLADAFYYVGENGERNWVSPVDAIVERDEKGRIVKAKDAAGHELVYTGMSKMSKSKNNGIDPQVMVERYGADTVRLFMMFASPADMTLEWQESGVEGANRFLKRVWKLVYEHTAKGDVAALNVDALTENQKALRRDVHKTIAKVTDDIGRRQTFNTAIAAIMELMNKLAKAPTDGEQDRALMQEALLAVVRMLNPFTPHICFTLWQELKGEGDIDNAPWPVADEKAMVEDSTLVVVQVNGKVRAKITVPVDATEEQVRERAGQEHLVAKYLDGVTVRKVIYVPGKLLNLVVG,val_WT_idx004549,1-pyrroline-2-carboxylate +val_WT_idx010970,val,O=[N+]([O-])c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,MTISSAHPETEPKWWKEATFYQIYPASFKDSNDDGWGDMKGIASKLEYIKELGADAIWISPFYDSPQDDMGYDIANYEKVWPTYGTNEDCFALIEKTHKLGMKFITDLVINHCSSEHEWFKESRSSKTNPKRDWFFWRPPKGYDAEGKPIPPNNWKSYFGGSAWTFDEKTQEFYLRLFCSTQPDLNWENEDCRKAIYESAVGYWLDHGVDGFRIDVGSLYSKVVGLPDAPVVDKNSTWQSSDPYTLNGPRIHEFHQEMNQFIRNRVKDGREIMTVGEMQHASDETKRLYTSASRHELSELFNFSHTDVGTSPLFRYNLVPFELKDWKIALAELFRYINGTDCWSTIYLENHDQPRSITRFGDDSPKNRVISGKLLSVLLSALTGTLYVYQGQELGQINFKNWPVEKYEDVEIRNNYNAIKEEHGENSEEMKKFLEAIALISRDHARTPMQWSREEPNAGFSGPSAKPWFYLNDSFREGINVEDEIKDPNSVLNFWKEALKFRKAHKDITVYGYDFEFIDLDNKKLFSFTKKYNNKTLFAALNFSSDATDFKIPNDDSSFKLEFGNYPKKEVDASSRTLKPWEGRIYISE,val_WT_idx010970,ethanol +val_WT_idx002102,val,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MEDETADSRNKARLAILELANMMSVPMSLNAVVRLNVPDAIWQGGANTPLSATQILSRVLPSGGGDPENLQRILRMLTSYGVFAEHLDSECPERRFSLTDIGKTLVTDADGLSCAPYVLQHHQDALMRVWPLMHEAVLDPTSEPFVKVNGEAAYSYYGKKPEMNGLMQKAMSGVSVPFMRAILNSYDGFKGVKRLVDVGGSVGECLRMILQKHPHVEEGINFDLPEVVAKAPTIPGVSHVGGDMFKSIPSGDGIFMKWVLVTWTDDECKLIMENCYKALPVGGKLIACEPVLPKDSDDSHRTRALLEGDIFVMTIYRTKGKHRTEEEFKQLGLSAGFPHFRAFCFDDFYSVLEFQK,val_WT_idx002102,isocitrate +val_WT_idx013747,val,CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O,MSFATSLPRPTTTGAAGFGLPLATCISLSVSHSFSPKFGICNNTSLRLKSKAGSGCYEGIHRSQLAASTILEGHTPINPEVESEKIRLIERIRLMFRSMDDGEISVSPYDTAWVALVEDIGGSGGPQFPTSLEWISNNQLDDGSWGDRKFVLYDRILNTLACVVALTTWKMHPNKCEKGLRFISDNIEKLADEDEELMPVGFEIALPSLIDLAKRLCIEIPDNSASIKNIYAKRDSKLKRIPMDLMHKKPTSLLFSLEGMEGLNWDKLLDFQSEGSFLSSPSSTAYALHHTKDELCLEYLLKAVKKFNGGVPNAYPVDMFEHLWSVDRLRRLGISRYFQVEIDECLDYVYRYWTNKGICWARNMCVQDSDDSSMGFRLLRLYGYDVSIDVFKQFEEGGQFCSIPGQMTHAITGMYNLYRASQLMFPQEHILADARNFTANLLHQKRVTNSIVDKWIITKDLPGEVAYALDVPFYASLPRLEARFFLEQYGGDDDVWIGKTLYRMLYVNCNTYLELAKLDYKHCQTVHQLEWNSMQTWYRECNLGEFGLSERSLLLAYYIAASTAFEPEKSSERLAWAITTILVETIMSQELSDEQKREFVDEFVNISIINNQNGGRYKPGNRLVEVLINTVTLMAEGRGTDQQLSNAWKNWLKTWEEGGDLGEAEARLLLHTIHLSSGLDESSFSHPKYQQLLEATSKVCHQLRLFQNLKANDAQGSTSRLVTVTTFQIEAGMQELVKLIFTKTLEDLTSATKQSFFNIARSFYYTAYCPADTIDSHINKVLFEKIV,val_WT_idx013747,galacto-n-biose +val_WT_idx012468,val,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2[nH]1,MVSRKRGGGGGVAMAVAMLLAAASASRPSSSLEGFQPLSKIAVHKATVDLHGSAFVSATPALLGDQGEDTEWVTVKYGWANPSADDWIAVFSPADFISGSCPNPSRYPDEPLLCTAPIKYQFANYSANYVYWGKGSIRFQLINQRYDFSFALFTGGLENPKLVAVSEAISFKNPKAPVYPRLAQGKSYDEMTVTWTSGYDISEAYPFVEWGMVVAGAAAPTRTAAGTLTFNRGSMCGEPARTVGWRDPGFIHTAFLRDLWPNKEYYYKIGHELSDGSIVWGKQYTFRAPPFPGQNSLQRIIVFGDMGKAERDGSNEFANYQPGSLNTTDRLVEDLDNYDIVFHIGDLPYANGYISQWDQFTAQVAPITAKKPYMIASGNHERDWPNTGGFFDVKDSGGECGVPAETMYYYPAENRANFWYKVDYGMFRFCIADSEHDWREGTDQYKFIEQCLSTVDRKHQPWLIFAAHRVLGYSSNWWYADQGSFEEPEGRESLQRLWQRHRVDVAFFGHVHNYERTCPMYQSQCVSGERRRYSGTMNGTIFVVAGGGGSHLSDYTSAIPKWSVFRDRDFGFVKLTAFNHSSLLFEYKKSSDGKVYDSFTVERDYRDVLSCVHDSCLPTTLAS,val_WT_idx012468,nadh +val_MD_idx000761,val,CC(C)C(=O)C(=O)O,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFILGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,val_MD_idx000761,"(r)-1,2,4-butanetriol" +val_WT_idx006739,val,COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1,MSGEAPRVAVDPFSCPMMTMQRKPEVHDAFREAGPVVEVNAPAGGPAWVITDDALAREVLADPRFVKDPDLAPTAWRGVDDGLDIPVPELRPFTLIAVDGEDHRRLRRIHAPAFNPRRLAERTDRIAAIADRLLTELADSSDRSGEPAELIGGFAYHFPLLVICELLGVPVTDPAMAREAVGVLKALGLGGPQSAGGDGTDPAGDVPDTSALESLLLEAVHAARRKDTRTMTRVLYERAQAEFGSVSDDQLVYMITGLIFAGHDTTGSFLGFLLAEVLAGRLAADADGDAISRFVEEALRHHPPVPYTLWRFAATEVVIRGVRLPRGAPVLVDIEGTNTDGRHHDAPHAFHPDRPSRRRLTFGDGPHYCIGEQLAQLESRTMIGVLRSRFPQARLAVPYEELRWCRKGAQTARLTDLPVWLR,val_WT_idx006739,l-ascorbate +val_WT_idx008449,val,NCC[C@H](O)C(O)=N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O,MIVNCDHDNLDAWLALRSALWPTCPLEEHRAEMREILASPHHTAFMARGLDGAFVGFAEVALRHDYVNGCESSPVAFLEGIYTVECARRQGWAAHLIAQVQEWAKQQGCSELASDTDIANLDSQRLHAALGFAETERVVFYRKTLG,val_WT_idx008449,2-phospho-d-glycerate +val_WT_idx002394,val,O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1,MSQPKPILYYDERSPPVRSCLMLIKLLDIDVELRFVNLFKGEQFQKDFLALNPQHSVPTLVHGDLVLTDSHAILIHLAEKFDEGGSLWPQEHAERMKVLNLLLFECSFLFRRDSDFMSATVRQGFANVDVAHHERKLTEAYIIMERYLENSDFMAGPQLTLADLSIVTTLSTVNLMFPLSQFPRLRRWFTAMQQLDAYEANCSGLEKLRQTMESVGSFQFPSSSAVVTEKVE,val_WT_idx002394,nad+ +val_WT_idx002110,val,N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2,MLYFSLFWAARPLQRCGQLVRMAIRAQHSNAAQTQTGEANRGWTGQESLSDSDPEMWELLQREKDRQCRGLELIASENFCSRAALEALGSCLNNKYSEGYPGKRYYGGAEVVDEIELLCQRRALEAFDLDPAQWGVNVQPYSGSPANLAVYTALLQPHDRIMGLDLPDGGHLTHGYMSDVKRISATSIFFESMPYKLNPKTGLIDYNQLALTARLFRPRLIIAGTSAYARLIDYARMREVCDEVKAHLLADMAHISGLVAAKVIPSPFKHADIVTTTTHKTLRGARSGLIFYRKGVKAVDPKTGREIPYTFEDRINFAVFPSLQGGPHNHAIAAVAVALKQACTPMFREYSLQVLKNARAMADALLERGYSLVSGGTDNHLVLVDLRPKGLDGARAERVLELVSITANKNTCPGDRSAITPGGLRLGAPALTSRQFREDDFRRVVDFIDEGVNIGLEVKSKTAKLQDFKSFLLKDSETSQRLANLRQRVEQFARAFPMPGFDEH,val_WT_idx002110,nad+ +val_WT_idx006675,val,CC[C@H](C)[C@H](N)C(=O)O,MKMSGFSIEEKVHEFESKGFLEISNEIFLQEEENHSLLTQAQLDYYNLEDDAYGECRARSYSRYIKYVDSPDYILDNSNDYFQSKEYNYDDGGKVRQFNSINDSFLCNPLIQNIVRFDTEFAFKTNIIDKSKDLIIGLHQVRYKATKERPSFSSPIWLHKDDEPVVFLHLMNLSNTAIGGDNLIANSPREINQFISLKEPLETLVFGQKVFHAVTPLGTECSTEAFRDILLVTFSYKETK,val_WT_idx006675,fe2+ +val_MD_idx003725,val,CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,MLLLGLLLLLPLLAGARLLWNWWKLRSLHLPPLAPGFLHLLQPDLPIYLLGLTQKFGPIYRLHLELQDVVVLNSKRTIEEAMVKKWADFAGRPEPLTYKLVSRNYPDLSLGDYSLLWKAHKKLTRSALLLGIRDSMEPVVEQLTQEFCERMRAQPGTPVAIEEEFSLLTCSIICYLTFGDKIKDDNLMPAYYKCIQEVLKTWSHWSIQIVDVIPFLRFFPNPGLRRLKQAIEKRDHIVEMQLRQHKESLVAGQWRDMMDYMLQGVAQPSMEEGSGQLLEGHVHMAAVDLLIGGTETTANTLSWAVVFLLHHPEIQQRLQEELDHELGPGASSSRVPYKDRARLPLLNATIAEVLRLRPVVPLALPHRTTRPSSISGYDIPEGTVIIPNLQGAHLDETVWERPHEFWPDRFLEPGKNSRALAFGCGARVCLGEPLARLELFVVLTRLLQAFTLLPSGDALPSLQPLPHCSVILKMQPFQVRLQPRGMGAHSPGQSQ,val_MD_idx003725,l-phenylalanine +val_WT_idx000391,val,COc1cc(/C=C/C=O)cc(OC)c1O,MVDQNRAFGWAANDESGVLSPFHFSRRENGENDVTVKILFCGVCHSDLHTIKNHWGFSRYPIIPGHEIVGIATKVGKNVTKFKEGDRVGVGVIIGSCQSCESCNQDLENYCPKVVFTYNSRSSDGTRNQGGYSDVIVVDHRFVLSIPDGLPSDSGAPLLCAGITVYSPMKYYGMTKESGKRLGVNGLGGLGHIAVKIGKAFGLRVTVISRSSEKEREAIDRLGADSFLVTTDSQKMKEAVGTMDFIIDTVSAEHALLPLFSLLKVSGKLVALGLLEKPLDLPIFPLVLGRKMVGGSQIGGMKETQEMLEFCAKHKIVSDIELIKMSDINSAMDRLVKSDVRYRFVIDVANSLLPESSAEILTEHVDHGVSITSRF,val_WT_idx000391,glycol +val_MD_idx005409,val,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O,MANKTKKPIYPFEDWVIRETQFSIDTNYRNETIFTLANGYIGMRGTFEERYSGPKNTSFNGTYINGFYEIHDIVYPEGGYGFAKIGQTMLNVADSKIIKLYVDGEEFDLLQGKILFYERVLDMKKGFVERKVKWESPTGKILEVKIKRIVSLNRQHLAAISFTMQPVNFTGKIRFVSAIDGNVSNINDSEDVRVGSNLKGKVLKTIDKSVEGLKGWIVQKTQKSNFSYACAIDNVLVADSKYEVSNSLEEDGVKVIVDLEAEKGTSYTLNKFISYYTSKDFDENKLVALALEEIEKAKNDGFETIEKEQEEFLNSFWKDADVIIEGDKALQQGIRFNEFHLLQSVGRDGKTNIAAKGLTGGGYEGHYFWDSDIYIMPFFLYTKPEIAKALVMYRYNLLDAARSRAKELGHKGALYPWRTIDGPECSAYFPAGTAQYHINADIVYALKSYVEATNDVDFLYDYGCEILFETARFWEDLGAYIPLKGNKFCINCVTGPDEYTALVDNNAYTNYMAKMNLEYAYDIANKMKKEVPQKYQKVASKLNLKDEEIVAWKKAADNMYLPYSKELDIIPQDDSFLYKERITVDEIPEDQFPLLLHWHYLNIYRYQICKQPDVLLLMFLQREKFTKDELKKNYDYYEPITTHDSSLSPAIFSILANEIGYTDKAYKYFMMTARMDLDDYNDNVKDGIHAASMAGTWSAVVNGFGGMRVYTNELHFEPRLPKEWNLLSFNVRYKGRKINVKLTKENVVFALLEGEPIEIYYFDKKILLEKGEIK,val_MD_idx005409,o-acetyl-l-serine +val_MD_idx006768,val,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CF,MKDGMRVGERFTHDFVVPPHKTVRHLYPESPEFAEAPEVFATGFMVGLMEWACVRAMAPYLEPGEGSLGTAICVTHTAATPPGLTVTVTAELRSVEGRRLSWRVSAHDGVDEIGSGTHERAVIHLEKFNAKVRQKTPAG,val_MD_idx006768,glycol +val_WT_idx005419,val,CC(=O)[C@@H](O)[C@H](O)COP(=O)(O)O,MKQLTILGSTGSIGNSTLSVVRANPELFKVTALVAGRNVREMAQQCLEFSPRYAAMSDEHSAKSLRLLLAEQGSDTEVYSGETAACELAALDDVDQVMAAIVGIAGLPSTLAAIRAGKQVLLANKESLITCGKLFMDEVKRSRAQLLPIDSEHNAIFQSLPERIQRQLGYSSLNENGVSRIILTGSGGPFRETPLSQFSDVTPDQACAHPNWSMGRKISVDSATMMNKGLEYIEARWLFNASAEQIEVVLHPQSVIHSMVRYHDGSILAQMGTPDMRTPIAHAMAYPMRVSSGVAPLDFCKVGALTFTTPDYQRYPCLKLAIDACNAGQAATTALNAANEISVMAFLDSKIRFTDIEVINRTVVEGLLLSEPTSVEEVLVIDRKARDVAAQVIAKLNN,val_WT_idx005419,d-arabinose 5-phosphate +val_MD_idx003782,val,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MNDRADFVVPDITTRKNVGLSHDANDFTLPQPLDRYSAEDHATWATLYQRQCKLLPGRACDEFMEGLERLEVDADRVPDFNKLNQKLMAATGWKIVAVPGLIPDDVFFEHLANRRFPVTWWLREPHQLDYLQEPDVFHDLFGHVPLLINPVFADYLEAYGKGGVKAKALGALPMLARLYFYTVEFGLINTPAGMRIYGAGILSSKSESIYCLDSASPNRVGFDLMRIMNTRYRIDTFQKTYFVIDSFKQLFDATAPDFAPLYLQLADAQPWGAGDVAPDDLVLNAGDRQGWADTEDV,val_MD_idx003782,"3,4-dihydroxyphenylacetate" +val_WT_idx010961,val,N[C@@H](CCSC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O)C(=O)O,MYEVRDINLWKEGERKIQWAKQHMPVLNLIRERFKEEKPFKGITIGMALHLEAKTAVLAETLMEGGAEIAITGCNPLSTQDDVAAACAKKGMHVYAWRGETVEEYYENLNKVLDHKPDIVIDDGCDLIFLLHTKRTELLDNIMGGCEETTTGIIRLKAMEKEGALKFPVMDVNDAYTKHLFDNRYGTGQSALDGILRATNLLIAGKTVVVAGYGWCGRGVAMRAKGLGAEVVVTEVNPIRALEARMDGFRVMKMEKAAEIGDIFITTTGCKDVIRKEHILKMRNGAILANAGHFDNEINKKHLEELAKSIKEVRNCVTEYDLGNKKIYLLGEGRLVNLACADGHPCEVMDMSFANQALAAEYILKNHEKLEPRVYNIPYEQDLMIASLKLKAMGIEIDELTKEQKKYLEDWREGT,val_WT_idx010961,pyridoxine +val_WT_idx000305,val,CCCC(O)C(O)CO,AKPAAENLSLVVHGPGDLRLENYPIPEPGPNEVLLKMHSVGICGSDVHYWQGRIGDFVVKKPMVLGHEASGTVVKVGSLVRHLQPGDRVAIQPGAPRQTDEFCKIGRYNLSPTIFFCATPPDDGNLCRFYKHNANFCYKLPDNVTFEEGALIEPLSVGIHACRRAGVTLGNKVLVCGAGPIGLVNLLAAKAMGAAQVVVTDLSASRLSKAKEVGADFILEISNESPEEIAKKVEGLLGSKPEVTIECTGVETSIQAGIYATHSGGTLVLVGLGSEMTSVPLVHAATREVDIKGVFRYCNTWPMAISMLASKSVNVKPLVTHRFPLEKALEAFETSKKGLGLKVMIKCDPSDQNP,val_WT_idx000305,1-octanol +val_WT_idx012776,val,COc1cccc(C=O)c1,MLSSLVVTVIWSLFCNSLVDSLTCDQLPKAAINPIQEFIDSNPLEFEYVLTETFECTTRIYVQPARWSTTKAPTALDIKGTQIMAYDFVGGPENSAHLNECHTGDKQVWYFQYTNLLTDNGSSYCAYRCNGTEIIEYKCASNNNGTDPLQHQAMEVAKTVPNGDKIHYAKSNCPETHGCFAFY,val_WT_idx012776,"6-(4-methoxyphenyl)-2,3,4,5-tetrahydropyridine" +val_MD_idx003689,val,Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C,MKKSVDFIGVGTGPFNLSIAALSHQIEELDCLFFDEHPHFSWHPGMLVPDCHMQTVFLKDLVSAVAPTNPYSFVNYLVKHKKFYRFLTSRLRTVSREEFSDYLRWAAEDMNNLYFSHTVENIDFDKKRRLFLVQTSQGEYFARNICLGTGKQPYLPPCVKHMTQSAFHASEMNLRRPDLSGKRITVVGGGQSGADLFLNALRGEWGEAAEINWVSRRNNFNALDEAAFADEYFTPEYISGFSGLEEDIRHQLLDEQKMTSDGITADSLLTIYRELYHRFEVLRKPRNIRLLPSRSVTTLESSGPGWKLLMEHHLDQGRESLESDVVIFATGYRSALPQILPSLMPLITMHDKNTFKVRDDFTLEWSGPKENNIFVVNASMQTHGIAEPQLSLMAWRSARILNRVMGRDLFDLSMPPALIQWRSGT,val_MD_idx003689,heme +val_WT_idx011394,val,O=[N+]([O-])c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,METKENPWWKKAVVYQIYPKSFKDTTGNGVGDIRGIIEKLDYIKELACDVIWLTPIYQSPQNDNGYDISDYYSIHEEYGTMADFEELLEEAHKRGIKVIMDLVVNHTSTEHRWFKEAASGKENLYRDFYIWKDMKPNGAPPTNWESKFGGSAWEFHAESGQYYLHLYDVTQADLNWENEAVRKKVYEMMHFWFEKGIDGFRLDVINVISKDQRFPDDDEGDGRRFYTDGPRVHEFLNEMNREVFSKYDSMTVGEMSSTTIADCIRYTNPESRELDMVFNFHHLKADYPNGEKWALADFDFLKLKKILSEWQTEMNKGGGWNALFWCNHDQPRIVSRYGDDGKYRKKSAKMLATAIHMLQGTPYIYQGEELGMTNPKFDDISLYRDVESLNMYRILKEAGKPEAEIIEILKAKSRDNSRTPVQWNGEENAGFTAGTPWIPVPDNYKEINAEEALNDPDSIFYHYKKLNELRKEFDIITTGDYQLILEDDQELYAYLRNGADEKLLVINNFYGKETEFQLPDDIDIEGYDAKVLISNDTDLPESFKRFTVKPYQSIVYHLAKPC,val_WT_idx011394,"5,10-methylenetetrahydromethanopterin" +val_WT_idx000904,val,OCC1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O,MAPLKLNSRNLSQIAAAGGALVKIPTYQRGRAVKEGIVHIGVGGFHRAHLAVYIDQLMQKHGVNDYAICGVGLQPFDSAMRDALASQDHLYTLIERSAKGSFAHVIGSINSYLFAPDNREAVIAKMAHPDTKIVSLTITESGYYYNENTHELQSEHPDIQFDLDPANEKAPRTTFGFLYAGLTRRYQQGLKPFTVMSCDNMQKNGSITRHMLESFARLRNPEVAEWIAEEGAFPNAMVDRITPQTSETDKTALAEKFGIVDSWPVVTEPFTQWVIEDQFSDGRPPFEKVGVQVVKDVHAVEQFEKHKLRLLNGSHSALGYPGQLAGFQYVHEVMANPLFRKFVWQMMQEEVKPLLPEIPGVDIDEYCNTLIERFTNPTIMDQLPRICLNASGKIPQFIMPSIAEAIWETGPFRRLCFVAAAWFHYIKGVDDRGKPFEVVDPMREELQAKARAGGNDPSELLSIKSLFGDDLRNDERFLREITTAMNDIARDGIMKTLPKYIN,val_WT_idx000904,nadph +val_MD_idx007398,val,CN1CC(O)=NC1=N,MSKSVFVGELTWKEYEARVAAGDCVLMLPVGALEQHGHHMCMNVDVLLPTAVCKRVAERIGALVMPGLQYGYKSQQKSGGGNHFPGTTSLDGATLTGTVQDIIRELARHGARRLVLMNGHYENSMFIVEGIDLALRELRYAGIQDFKVVVLSYFDFVKDPAVIQQLYPEGFLGWDIEHGGVFETSLMLALYPDLVDLDRVVDHPPATFPPYDVFPVDPARTPAPGTLSSAKTASREKGELILEVCVQGIADAIREEFPPT,val_MD_idx007398,penicillin g +val_MD_idx002771,val,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MAASSTNARLTNPPRLLSKPRLSPTSVANLRFPAADFSTRFFADSSSPRLRSVPFPVVFSDQRRRRSMEPSNVYVASNSTEMEIGSHDIVKNPSLICAPVMADSIDKMVIETSKAHELGADLVEIRLDWLKDFNPLEDLKTIIKKSPLPTLFTYRPKWEGGQYEGDENERRDVLRLAMELGADYIDVELQVASEFIKSIDGKKPGKFKVIVSSHNYQNTPSVEDLDGLVARIQQTGADIVKIATTAVDIADVARMFHITSKAQVPTIGLVMGERGLMSRILCSKFGGYLTFGTLDSSKVSAPGQPTIKDLLDLYNFRRIGPDTKVYGIIGKPVSHSKSPIVHNQAFKSVDFNGVYVHLLVDNLVSFLQAYSSSDFAGFSCTIPHKEAALQCCDEVDPLAKSIGAVNTILRRKSDGKLLGYNTDCIGSISAIEDGLRSSGDPSSVPSSSSPLASKTVVVIGAGGAGKALAYGAKEKGAKVVIANRTYERALELAEAIGGKALSLTDLDNYHPEDGMVLANTTSMGMQPNVEETPISKDALKHYALVFDAVFTPRITRLLREAEESGAITVSGSEMFVRQAYEQFEIFTGLPAPKELYWQIMSKY,val_MD_idx002771,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +val_MD_idx006689,val,CCCCC(O)=N[C@H]1CCOC1=O,MTVKKLYFIPAGRCMLDHSSVNSALTPGKLLNLPVWCYLLETEEGPILVDTGMPESAVNNEGLFNGTFVEGQILPKMTEEDRIVNILKRVGYEPDDLLYIISSHLHWDHAGGNGAFTNTPIIVQRTEYEAALHREEYMKECILPHLNYKIIEGDYEVVPGVQLLYTPGHSPGHQSLFIETEQSGSVLLTIDASYTKENFEDEVPFAGFDPELALSSIKRLKEVVKKEKPIIFFGHDIEQEKSCRVFPEYI,val_MD_idx006689,nadph +val_WT_idx010300,val,CCCCCCCCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1,MLIKSFAIESNILKDNPLKDPNVRKVYSIEVGDVTQAPIVIYLSGFFSSSITLLNYDPLSESINEKLDRLHKEGKIKNLIFILPDLFTKLGGNQYINSTAVGMYEDFIIKELIPYLFDIYGKKDVILMGKSSGGYGSIVLAMKYPEIIRGLINHSGDSYFEYVYLPYFPHAIRHIRREGGLNKWLEKYWSKENKKDKDDLNTLNIIAMAAFYSPEGTEIVLPFDLDTGEIIEDVWKRWLEKDPVRLVEKYSENLKKLRLIYLDVGNKDEFRINFGMRILHKKMLRYNVKHEFEEYEGGHFNTSYRYDISISLISKVFNGDNS,val_WT_idx010300,oxaloacetate +val_MD_idx004706,val,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MIMIMASKSSPHDLPDVSGLSIAVLGGTGDQGRGLARRFAMAGHEVILGQRSAERAQAVAAELGEGLPVRGMDNAGAAEAGDVVIVAVPWDGHRALLESLKDVLAGKIVVDCVNPLGFDKRGAYALPVEEGSAAEQAAAILPDSRVVAAFHHVSAVLLLDPEVEKVDLDVLVLGDDREATDVVRALAARIPGVRGVYGGRLRNAHQVEAFTANLISINRRYKAHAGIRITDI,val_MD_idx004706,hydroxyethyl disulfide +val_WT_idx003611,val,CC(C)(O/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12)c1csc(=N)[nH]1)C(=O)[O-],MSLNVKQSRIAILFSSCLISISFFSQANTKGIDEIKNLETDFNGRIGVYALDTGSGKSFSYRANERFPLCSSFKGFLAAAVLKGSQDNRLNLNQIVNYNTRSLEFHSPITTKYKDNGMSLGDMAAAALQYSDNGATNIILERYIGGPEGMTKFMRSIGDEDFRLDRWELDLNTAIPGDERDTSTPAAVAKSLKTLALGNILSEHEKETYQTWLKGNTTGAARIRASVPSDWVVGDKTGSCGAYGTANDYAVVWPKNRAPLIISVYTTKNEKEAKHEDKVIAEASRIAIDNLK,val_WT_idx003611,"benzo[a]pyrene-7,8-diol" +val_WT_idx009588,val,O=C([O-])c1ccc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1,MKTFIIGISGVTNSGKTTLAKNLQKHLPNCSVISQDDFFKPESEIETDKNGFLQYDVLEALNMEKMMSAISCWMESARHSVVSTDQESAEEIPILIIEGFLLFNYKPLDTIWNRSYFLTIPYEECKRRRSTRVYQPPDSPGYFDGHVWPMYLKYRQEMQDITWEVVYLDGTKSEEDLFLQVYEDLIQELAKQKCLQVTA,val_WT_idx009588,ethanol +val_WT_idx002037,val,C=CCc1ccc(O)cc1,MALQKVDISLSTEQLLQAQVHVWNHMYAFANSMSLKCAIQLGIPDILHKHGRPMTLSQLLQSIPINKEKTQCFQRLMRALVNSNFFIEENNSNNQEVCYWLTPASCLLLKEAPLTVTPLVQVVLDPTFTNPWHHMSEWFTHEKHATQFEAANGCTFWEKLANEPSKGRFFDEAMSCDSRLIAHVFTKDYKHVIEGIRTLVDVGGGNGTMAKAIVEAMPTIKCTVIDLPHVVAGLESTDNLNYIGGDMFQSIPSADAILLKSIIHDWDDVEGLKILKKCKDAVVMGGKVIIIDVVVGVNHDIDEVLEDQLHFDMAMMCYFNAKERTMSEWEKLIYDAGFKSYKLTPAFGVRSLIEAYP,val_WT_idx002037,nadp+ +val_WT_idx003870,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MNDQTQFTERALTILTLAQKLASDHQHPQLQPIHILAAFIETPEDGSVPYLQNLIEKGRYDYDLFKKVVNRNLVRIPQQQPAPAEITPSYALGKVLQDAAKIQKQQKDSFIAQDHILFALFNDSSIQQIFKEAQVDIEAIKQQALELRGNTRIDSRGADTNTPLEYLSKYAIDMTEQARQGKLDPVIGREEEIRSTIRVLARRIKSNPCLIGEPGIGKTAIIEGVAQRIIDDDVPTILQGAKLFSLDLAALTAGAKYKGDFEERFKGVLKEIEESKTLIVLFIDEIHMLMGNGKDDAANILKPALSRGQLKVIGATTNNEYRSIVEKDGAFERRFQKIEVAEPSVRQTVAILRGLQPKYEIHHGVRILDSALVTAAQLAKRYLPYRRLPDSALDLVDISCAGVAVARDSKPEELDSKERQLQLIQVEIKALERDEDADSTTKDRLKLARQKEASLQEELEPLRQRYNEEKHGHEELTQAKKKLDELENKALDAERRYDTATAADLRYFAIPDIKKQIEKLEDQVAEEERRAGANSMIQNVVDSDTISETAARLTGIPVKKLSESENEKLIHMERDLSSEVVGQMDAIKAVSNAVRLSRSGLANPRQPASFLFLGLSGSGKTELAKKVAGFLFNDEDMMIRVDCSELSEKYAVSKLLGTTAGYVGYDEGGFLTNQLQYKPYSVLLFDEVEKAHPDVLTVMLQMLDDGRITSGQGKTIDCSNCIVIMTSNLGAEFINSQQGSKIQESTKNLVMGAVRQHFRPEFLNRISSIVIFNKLSRKAIHKIVDIRLKEIEERFEQNDKHYKLNLTQEAKDFLAKYGYSDDMGARPLNRLIQNEILNKLALRILKNEIKDKETVNVVLKKGKSRDENVPEEAEECLEVLPNHEATIGADTLGDDDNEDSMEIDDDLD,val_WT_idx003870,phosphate +val_WT_idx013871,val,O=C([O-])/C=C/c1ccccc1,MAIETIPNDIVYRSKLPDIPIPKHLPLHSYCLHNKNHSSSKPCIIDGATGDIYTFADVELNARRVASGLNKLGIQQGDVIMLLLPNSPAFAFAFLGASFRGAMTTAANPFFTPAEILKQAKASKAKLIITLACYYDKVKDLSSSSDDVHDIKLMCVDSPPDPSCLHFSELLQADENDMPEVDISPDDVVALPYSSGTTGLPKGVMLTHKGLVTSVAQQVDGENPNLYYSTDDVVLCVLPLFHIYSLNSVLLCGLRAGAAILMMNKFEIVSLLGLIDKYKVSIAPIVPPIVLAIAKFPDLDKYDLSSIRVLKCGGAPLGKELEDTVRAKFPNVTLGQGYGMTEAGPVLTMSLAFAKQPFEVKPGGCGTVVRNAELKIVDPESGASLPRNQPGEICIRGDQIMKGYLNDPESTRTTIDKEGWLHTGDIGFIDDDDELFIVDRLKELIKYKGFQVAPAELEALLITHPSVSDAAVVPMKDEAAGEVPVAFVVRSNNSQLTEDEVKQFISKQVVFYKRINRVFFIEAIPKSPSGKILRKDLRAKLAAGFPN,val_WT_idx013871,beta-d-glucopyranose 1-phosphate +val_WT_idx013391,val,N[C@@H](CO)C(=O)O,MLDSMIGSDLTIDDVRAAHDRIKPYIHETPILTSSYFNALTGAELFFKCENFQKAGAFKVRGASNAVFGLSDEMAEKGVATHSSGNHALSLSYAAGRRGIPCHVVMPRTAPEAKKAAVRGYGGIITECEPSTTSREAVFAEVQAATGAEFVHPYNDPRVIAGQATCSLEMLSQVENMDAVIAPIGGGGMISGTCLTLSNLAPKIEIYAAEPDQADDAARSFRAGHIIADDAPVTVADGLKVPLKENTWHFVSSFVTDVLTASEQEIIDAMKLTWERMKIVIEPSCAVPMATILRNPEVFRGKRVGVVITGGNVDLDKLPWTLG,val_WT_idx013391,(s)-1-aminoethylphosphonic acid +val_MD_idx002921,val,O=C(O)C(=O)Cc1ccccc1,MARKIGIIGLGNVGAAVAHGLIAQGVADDYVFIDANEAKVKADQIDFQDAMANLEAHGNIVINDWAALADADVVISTLGNIKLQQDTGDRFAELKFTSSMVQSVGTNLKESGFHGVLVVISNPVDVITALFQHVTGFPAHKVIGTGTLLDTARMQRAVGEAFDLDPRSVSGYNLGEHGNSQFVAWSTVRVMGQPIVTLADAGDIDLAAIEEEARKGGFTVLNGKGYTSYGVATSAIRIAKAVMADAHAELVVSNRRDDMGMYLSYPAIIGRDGVLAETTLDLTTDEQEKLLQSRDYIQQRFDEIVDTL,val_MD_idx002921,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +val_MD_idx008959,val,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@@H]([C@H](O)CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O,MTHPDISVDVLVIGAGPTGLGAAKRLNQIDGPSWMIVDSNETPGGLASTDVTPEGFLYDVGGHVIFSHYKYFDDCLDEALPKEDDWYTHQRISYVRCQGQWVPYPFQNNISMLPKEEQVKCIDGMIDAALEARVANTKPKTFDEWIVRMMGTGIADLFMRPYNFKVWAVPTTKMQCAWLGERVAAPNLKAVTTNVILGKTAGNWGPAATFRFPARGGTGGIWIAVANTLPKEKTRFGEKGKVTKVNANNKTVTLQDGTTIGYKKLVSTMAVDFLAEAMNDQELVGLTKQLFYSSTHVIGVGVRGSRPERIGDKCWLYFPEDNCPFYRATIFSNYSPYNQPEASKKLPTMQLADGSRPQSTEAKEGPYWSIMLEVSESSMKPVNQETILADCIQGLVNTEMLKPTDEIVSTYHRRFDHGYPTPTLEREGALTQILPKLQDKDIWSRGRFGSWRYEVGNQDHSFMLGVEAVDNIVNGAVELTLNYPDFVNGRQNTERRLVDGAQVFAKSKAQ,val_MD_idx008959,d-glyceraldehyde 3-phosphate +val_WT_idx004841,val,CC(=O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MIKMSVLHRFYLFFLFTKFFHCYKISYVLKNAKLAPNHAIKNINSLNLLSENKKENYYYCGENKVALVTGAGRGIGREIAKMLAKSVSHVICISRTQKSCDSVVDEIKSFGYESSGYAGDVSKKEEISEVINKILTEHKNVDILVNNAGITRDNLFLRMKNDEWEDVLRTNLNSLFYITQPISKRMINNRYGRIINISSIVGLTGNVGQANYSSSKAGVIGFTKSLAKELASRNITVNAIAPGFISSDMTDKISEQIKKNIISNIPAGRMGTPEEVANLACFLSSDKSGYINGRVFVIDGGLSP,val_WT_idx004841,dump +val_MD_idx007586,val,O=P([O-])([O-])OP(=O)([O-])[O-],MSKILVFGHQNPDSDAIGSSYAFAYLAREAYGLDTEAVALGEPNEETAFVLDYFGVAAPRVITSAKAEGAEQVILTDHNEFQQSVADIAEVEVYGVVDHHRVANFETANPLYMRLEPVGSASSIVYRMFKEHSVAVSKEIAGLMLSGLISDTLLLKSPTTHPTDKAIAPELAELAGVNLEEYGLAMLKAGGNLASKSAEELIDIDAKTFELNGNNVRVAQVNTVDIAEVLERQAEIEAAIEKAIADNGYSDFVLMITDIINSNSEILAIGSNMDKVEAAFNFVLENNHAFLAGAVSRKKQVVPQLTESFNA,val_MD_idx007586,amoxicillin +val_WT_idx012264,val,N#Cc1ccccn1,MVEYTNTFKVAAVQAQPVWFDAAKTVDKTVSIIAEAARNGCELVAFPEVFIPGYPYHIWVDSPLAGMAKFAVRYHENSLTMDSPHVQRLLDAARDHNIAVVVGISERDGGSLYMTQLVIDADGQLVARRRKLKPTHVERSVYGEGNGSDISVYDMPFARLGALNCWEHFQTLTKYAMYSMHEQVHVASWPGMSLYQPEVPAFGVDAQLTATRMYALEGQTFVVCTTQVVTPEAHEFFCDNDEQRKLIGRGGGFARIIGPDGRDLATPLAEDEEGILYADIDLSAITLAKQAADPVGHYSRPDVLSLNFNQRHTTPVNTAISTIHATHTLVPQSGALDGVRELNGADEQRALPSTHSDETDRATASI,val_WT_idx012264,nad+ +val_WT_idx005581,val,C[C@@H]1[C@H](O)C[C@H]2C(C(=O)O)=C[C@@H]3CC(C)(C)C[C@]312,MHLQPSTAVVTGAASGIGFALSARLAQAGARVVMTDIAGDGLAGAVEELAAHGADVTAVVADLTDPAAVQELADTAFGRLGDIDVVCNNAGVVGPVGMPLWSVPLDEMHAVFDVNYWAHVHVARAFVPRLLDSGRPSHLVQTASMSAFVVGAGTASYAASKHADLAAARSLRADLDGTPVRVSVLCPGRVDTPMTRGLVAPRNATGNTTISADEAADAVWNALGSDRFYIFTNADAQTRLGDQFNDVWRHLAREKYWTESSSPSVNSSRP,val_WT_idx005581,diphosphate +val_WT_idx002033,val,Oc1ccc(CC2NCCc3cc(O)c(O)cc32)cc1,METVSKIDQQNQAKIWKQIYGFAESLVLKCAVQLEIAETLHNNVKPMSLSELASKLPVAQPVNEDRLFRIMRYLVHMELFKIDATTQKYSLAPPAKYLLRGWEKSMVDSILCINDKDFLAPWHHLGDGLTGNCDAFEKALGKSIWVYMSVNPEKNQLFNAAMACDTRLVTSALANECKSIFSDGISTLVDVGGGTGTAVKAISKAFPDIKCTIYDLPHVIADSPEIPNITKISGDMFKSIPSADAIFMKCILHDWNDDECIQILKRCKEALPKGGKVIIVDVVIDMDSTHPYAKIRLTLDLDMMLNTGGKERTKEEWKTLFDAAGFASHKVTQISAVQSVIEAYPY,val_WT_idx002033,nadp+ +val_WT_idx013224,val,N[C@@H](Cc1ccc(O)cc1)C(=O)O,MAGNGPIVKDDPLNWGAAAAELTGSHFDEVKRMVAQFREPVIKIEGASLRVGQVAAVAQAKDVSGVAVELDEEARPRVKASSEWILNCLAHGGDIYGVTTGFGGTSHRRTKDGPALQVELLRHLNAGIFGTGTDGHTLPSEVTRAAMLVRINTLLQGYSGIRFEILEAITKLINTGVTPCLPLRGTITASGDLVPLSYIAGLITGRPNAQAVAPDGRKVDAAEAFKIAGIEGGFFKLNPKEGLAIVNGTSVGSALAATVLYDCNVLAVLSEVLSAVFCEVMNGKPEYTDHLTHKLKHHPGSIEAAAIMEHILAGSSFMSHAKKVNEMDPLLKPKQDRYALRTSPQWLGPQIEVIRAATKSIEREVNSVNDNPVIDVHRGKALHGGNFQGTPIGVSMDNTRLAIANIGKLMFAQFSELVNEFYNNGLTSNLAGSRNPSLDYGFKGTEIAMASYCSELQYLANPITNHVQSAEQHNQDVNSLGLVSARKTAEAVDILKLMSSTYMVALCQAVDLRHLEENIKSSVKNCVTQVAKKVLTMNPTGDLSSARFSEKNLLTAIDREAVFTYADDPCSANYPLMQKLRAVLVDHALTSGDAEREPSVFSKITKFEEELRSALPREIEAARVAVADGTAPIANRIKESRSFPVYRFVREELGCVYLTGEKLKSPGEECNKVFIGISQGKLIDPMLECLKEWNGEPLPIN,val_WT_idx013224,pyruvate +val_MD_idx003244,val,OC[C@@H](O)C(O)[C@@H](O)CO,MSPVSDPKKNNSFVLQKQDEISFEDRPVPVAGPGQVIVNIKATGICGSDVHYWTHGRIGHFVCNGPMVLGHESAGIVTSLGEGVIDLKVGDRVALEPGVPCGRCEMCKIGKYNLCPDMAFAATPPYDGTLCDYYRHSADFCYKLPDNVSLEEGALIEPLSVGIHAARRGEVRLGDRVFVFGAGPVGLLTAAAARAAGASHITMAAISESRLKFAKSYIADETVHMTSKPPRDVDTNEFAKAEAEKLFQSGITPANVVFDCTGVEVCVQMSVYLVKNNGKIILVGMGASVQSISVADVSAREVDVRGVMRYCNTYPTAIEVLASEKVDLKSLITHRYKFEDSIKAFQHVKEGREGTIKVVITNE,val_MD_idx003244,benzyl alcohol +val_WT_idx009548,val,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MCDIMEIKKFIETIKGTKLFTAYNTNVDAIKYLKDEDVQKLVDEFNHKDIIERMEEYPRIIEEPLDFVARLVHSIKTGKPAEVPIKDDKKLHEWFDRIKYDEERMGGQAGIVSNLMATLQIDKIIVYTPFLSKKQAEMFVDYDNLLYPLVENGNLVLKKVREAYRDDPIKINRIFEFKKGLKFKLNGEEITAKQSTRFIVASRPEALRIEIKDDVRKFLPKIGEAVDCAFLSGYQAIKEEYRDGKTAKYYFERAEEDIKLLKKNKNIKTHLEFASISNIEIRKMVVDYILSNVESVGMDETEIANVLHILGYDELSNNILKDSFIEDVIEGAKILLDKFKNLEVVQVHTIYYILFVCRADNPLSKEELEECLEFSTILASTKAKLGNIRAIDDLHEGLKIPHNKYGDLLKEIAEKFNDNNYKIALSPSRYVEKPKSTVGLGDTISSGAFVYYVSLLNKKRMS,val_WT_idx009548,nad+ +val_WT_idx001717,val,CCCCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MAAGFGRCCRVLRSISRFHWRSQHTKANRQREPGLGFSFEFTEQQKEFQATARKFAREEIIPVAAEYDKTGEYPVPLIRRAWELGLMNTHIPENCGGLGLGTFDACLISEELAYGCTGVQTAIEGNSLGQMPIIIAGNDQQKKKYLGRMTEEPLMCAYCVTEPGAGSDVAGIKTKAEKKGDEYIINGQKMWITNGGKANWYFLLARSDPDPKAPANKAFTGFIVEADTPGIQIGRKELNMGQRCSDTRGIVFEDVKVPKENVLIGDGAGFKVAMGAFDKTRPVVAAGAVGLAQRALDEATKYALERKTFGKLLVEHQAISFMLAEMAMKVELARMSYQRAAWEVDSGRRNTYYASIAKAFAGDIANQLATDAVQILGGNGFNTEYPVEKLMRDAKIYQIYEGTSQIQRLIVAREHIDKYKN,val_WT_idx001717,shikimate +val_MD_idx002358,val,CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C,MAEQLVEAPAYARTLDRAVEYLLSCQKDEGYWWGPLLSNVTMEAEYVLLCHILDRVDRDRMEKIRRYLLHEQREDGTWALYPGGPPDLDTTIEAYVALKYIGMSRDEEPMQKALRFIQSQGGIESSRVFTRMALALVGEYPWEKVPMVPPEIMFLGKRMPLNIYEFGSWARATVVALSIVMSRQPVFPLPERARVPELYETDVPPRRRGAKGGGGWIFDALDRALHGYQKLSVHPFRRAAEIRALDWLLERQAGDGSWGGIQPPWFYALIALKILDMTQHPAFIKGWEGLELYGVELDYGGWMFQASISPVWDTGLAVLALRAAGLPADHDRLVKAGEWLLDRQITVPGDWAVKRPNLKPGGFAFQFDNVYYPDVDDTAVVVWALNTLRLPDERRRRDAMTKGFRWIVGMQSSNGGWGAYDVDNTSDLPNHIPFCDFGEVTDPPSEDVTAHVLECFGSFGYDDAWKVIRRAVEYLKREQKPDGSWFGRWGVNYLYGTGAVVSALKAVGIDTREPYIQKALDWVEQHQNPDGGWGEDCRSYEDPAYAGKGASTPSQTAWALMALIAGGRAESEAARRGVQYLVETQRPDGGWDEPYYTGTGFPGDFYLGYTMYRHVFPTLALGRYKQAIERR,val_MD_idx002358,(1r)-(-)-camphorquinone +val_MD_idx007595,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2OC(O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O,MESQEPTESSQNGKQYIISEELISEGKWVKLEKTTYMDPTGKTRTWESVKRTTRKEQTADGVAVIPVLQRTLHYECIVLVKQFRPPMGGYCIEFPAGLIDDGETPEAAALRELEQETGYKGDIAECSPAVCMDPGLSNCTIHIVTVTINGDDAENARPKPKPGDGEFVEVISLPKNDLLQRLDALVAEEHLTVDARVYSYALALKHANAKPFEVPFLKF,val_MD_idx007595,piperacillin +val_MD_idx004789,val,CN(C)c1ccc(N=Nc2ccccc2C(=O)O)cc1,MSKLLVVKAHPLTKEESGSVRALETFLASYRETNPSDEIEILDVYAPETNMPEIDEELLSAWGALRAGAAFETLSENQQQKVARFNELTDQFLSADKVVIANPMWNLNVPTRLKAWVDTINVAGKTFQYTAEGPKPLTSGKKALHIQSNGGFYEGKDFASQYIKAILNFIGVDQVDGLFIEGIDHFPDRAEELLNTAMTKATEYGKTF,val_MD_idx004789,anthranilate +val_MD_idx005484,val,O=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O,MNINEILKKLINKSDLEINEAEELAKAIIRGEVPEELVSAILVALRDKGESKNEIVGFARAMRELAIKIDVPNAIDTAGTGGGGLGTVNVSTASAILLSLVNPVAKHGSRAVSGKSGSADVLEALGYNIIVPPERAKELVNKTNFVFLSAQYYHPAMKNVANVRKTLGIRTIFNILGPLTNPANAKYQLMGVFSKDHLDLLSKSAYELDFNKIILVYGEPGIDEVSPIGNTFMKIVSKRGIEEVKLNVTDFGISPIPIEKLIVNSAEDSAIKIVRAFLGKDEHVAEFIKINTAVALFALDRVGDFREGYEYADHLIEKSLDKLNEIISMNGDVTKLKTIVVKSSG,val_MD_idx005484,2-oxoglutarate +val_WT_idx006586,val,Cc1ccc([O-])c(C(=O)O)c1,MQNEKLDHESVTQAMQPKDTPELRALYKSFEEESIIPLWTQLGDLMPIHPKSKAVPHVWKWSTLLRLARKSGELVPVGRGGERRALGLANPGLGGNAYISPTMWAGIQYLGPRETAPEHRHSQNAFRFVVEGEGVWTVVNGDPVRMSRGDLLLTPGWCFHGHHNDTDQPMAWIDGLDIPFSQQMDVGFFEFGSDRVTDYATPNFSRGERLWCHPGLRPLSGLQNTVASPIGAYRWEFTDRALTEQLLLEDEGQPATVAPGHAAIRYVNPTTGGDVMPTLRCEFHRLRAGTETATRNEVGSTVFQVFEGAGAVVMNGETTKLEKGDMFVVPSWVPWSLQAETQFDLFRFSDAPIMEALSFMRTKIEGQK,val_WT_idx006586,n-(3-oxohexanoyl)-l-homoserine lactone +val_WT_idx001375,val,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MATSLSADSPQQLSSLSTQQTTLLLLFSVLAAVHLGQWLLRQWQRKPWSSPPGPFPWPLIGNAAAVGQASHLYFARLARRYGDVFQIRLGSCPVVVLNGESAIHQALVQQGSIFADRPPFASFRVVSGGRSLAFGHYSEHWKTQRRSAYSTMRAFSTRHPRSRGLLEGHALAEARELVAVLVRRCAGGAFLDPTQPVIVAVANVMSAVCFGCRYNHDDAEFLELLSHNEEFGRTVGAGSLVDVLPWLQLFPNPVRTTFRKFEQLNRNFSNFVLDKFLRHRESLVPGAAPRDMTDAFILSAEKKASGAPGDDSSGLDLEDVPATITDIFGASQDTLSTALLWLLILFTRYPDVQARVQAELDQVVGRDRLPCMSDQPNLPYVMAFLYESMRFSSFLPVTIPHATTANTFVLGYYIPKNTVVFVNQWSVNHDPAKWPNPEDFDPARFLDKDGFINKALASSVMIFSVGKRRCIGEELSKMLLFLFISILAHQCNFKANQNESSNMSFSYGLTIKPKSFRIHVSLRESMELLDNAVKKLQTEEGCK,val_WT_idx001375,glyceraldehyde +val_WT_idx013129,val,CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O,MTQQPFQLPHFYLPHPARLNPHLDEARAHSTTWAREMGMLEGSGVWEQSDLEAHDYGLLCAYTHPDCDGPALSLITDWYVWVFFFDDHFLEKYKRSQDRLAGKAHLDRLPLFMPLDDAAGMPEPRNPVEAGLADLWTRTVPAMSADWRRRFAVATEHLLNESMWELSNINEGRVANPVEYIEMRRKVGGAPWSAGLVEYATAEVPAAVAGTRPLRVLMETFSDAVHLRNDLFSYQREVEDEGELSNGVLVLETFFGCTTQEAADLVNDVLTSRLHQFEHTAFTEVPAVALEKGLTPLEVAAVGAYTKGLQDWQSGGHEWHMRSSRYMNKGERPLAGWQALTGPGTSAADVGALLADAVAQRARSYTYVPFQKVGPSVIPDIRMPYPLELSPALDGARRHLSEWCREMGILSEGVWDEDKLESCDLPLCAAGLDPDATQDQLDLASGWLAFGTYGDDYYPLVYGHRRDLAAARLTTTRLSDCMPLDGEPVPPPGNAMERSLIDLWVRTTAGMTPEERRPLKKAVDDMTEAWLWELSNQIQNRVPDPVDYLEMRRATFGSDLTLGLCRAGHGPAVPPEVYRSGPVRSLENAAIDYACLLNDVFSYQKEIEYEGEIHNAVLVVQNFFGVDYPAALGVVQDLMNQRMRQFEHVVAHELPVVYDDFQLSEEARTVMRGYVTDLQNWMAGILNWHRNVPRYKAEYLAGRTHGFLPDRIPAPPVPRSSPALTH,val_WT_idx013129,"1,4-dihydroxy-2-naphthoic acid" +val_WT_idx009450,val,N[C@@H](CS)C(=O)O,MMFLRNHNSVGGAIRTAVVLQDLQFIVSNKSSALTGAVSSVHRQQIRTMSSTSNETMHNKFDLPKRYQGSTKSVWVEYIQLAAQYKPLNLGQGFPDYHAPKYALDALAAAANSPDPLANQYTRGFGHPRLVQALSKLYSQLVDRTINPMTEVLVTVGAYEALYATIQGHVDEGDEVIIIEPFFDCYEPMVKAAGGIPRFIPLKPNKTGGTISSADWVLDNNELEALFNEKTKMIIINTPHNPLGKVMDRAELEVVANLCKKWNVLCVSDEVYEHMVFEPFEHIRICTLPGMWERTITIGSAGKTFSLTGWKIGWAYGPEALLKNLQMVHQNCVYTCATPIQEAIAVGFETELKRLKSPECYFNSISGELMAKRDYMASFLAEVGMNPTVPQGGYFMVADWSSLDSKVDLTQETDARKDYRFTKWMTKSVGLQGIPPSAFYSEPNKHLGEDFVRYCFFKKDENLQKAAEILRKWKGSS,val_WT_idx009450,l-glutamine +val_WT_idx003171,val,OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,MRIGNLNVEIEFIADNIVRVLYYYGREAIVDNSLVVLPNLEKLSIKGESTGPSIISFSSESLSVDINTSNGELIMKDNKGGIVVKEKRRDLKFNEELSTYNVEQEFELSEGERVYGLGQHAGGNGLGQSSAYKLDYSGLSTTLSQRNTDIGIPFIVSSKGYGILWDNYSLGSISLRRNKLKVWFEAGKKIDYYVIYGDSIDDVIKGYRKLTGDAPLLPKWAYGYWQSKERYKSQDEITSVVKEFRERKIPLDVIVLDWRYWGKYGWNAFKFDETDFPRPKDMVEEIHKMGAKLAISIWPTFGKETEVFKDMESKGCIILGTTAFNPFKDECRELFWSYVKGFYDLGIDAYWLDASEPETGLGLVFFSPIHDVDLEIGKGYEYLNAYPLMETKAVYEGQRRISNKRVVILTRSAFAGQQRHSAISWSGDVLGDWATLRAQIPAGLNFSISGIPYWTTDTGGFFSGNPETKAYAEIFVRWFQWSTFCPILRVHGTIFPKEPWRFPREYQEVILKYIRLRYKLLPYIYSLAWMTYSIGYTIMRPLVMDFRDDQNVYDFDEQYMFGPYILISPVTLPSIIEKEVYLPSKEYWYDFWTGEKLEGGRMMDVKVTLDTIPLFVRSGAVLPLLGKNVNNAEEYWDVIDLRVYPGKNGYFELYDDDGITYEYEKGKYYIIPITWDEDKQELTIGKKRGELEMSKKIIKIIWVEKGKGIEHTKPDVEIEYNGKETITVKRG,val_WT_idx003171,h2o2 +val_WT_idx010674,val,CC(C)C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MSANFTDKNGRQSKGVLLLRTLAMPSDTNANGDIFGGWIMSQMDMGGAILAKEIAHGRVVTVAVESMNFIKPISVGDVVCCYGQCLKVGRSSIKIKVEVWVKKVASEPIGERYCVTDAVFTFVAVDNNGRSRTIPRENNQELEKALALISEQPL,val_WT_idx010674,2-chloro-1-phenyl-1-propanone +val_WT_idx003720,val,CC1(C)S[C@@H]2[C@H](N=C(O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O,MFKTTLCALLITASCSTFAAPQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWGYADIAKKQPVTQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNGITLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANSSIGLFGALAVKPSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGYREGKAVHVSPGALDAEAYGVKSTIEDMARWVQSNLKPLDINEKTLQQGIQLAQSRYWQTGDMYQGLGWEMLDWPVNPDSIINGSDNKIALAARPVKAITPPTPAVRASWVHKTGATGGFGSYVAFIPEKELGIVMLANKNYPNPARVDAAWQILNALQ,val_WT_idx003720,cholesterol +val_WT_idx000612,val,[Co+2],MKVFNKKVAIIGTGFVGTSIAYSMINQGIANELILVDIDKAKSEGEAIDLLDGVSWGQENVNVWAGDYQDCQDADIVVITAGANQKPGQSRLDLVSINAEIMKTIVNNIMKSGFDGILVIASNPVDVLTYVAWQASGLPVSRVIGTGTTLDTTRFRKELSQRLAIDPRNVHGYIIGEHGDSEVAVWSHTMIGTKPILEIVDTTERLTSDDLPIISDKVKNTAYEIIDRKQATYYGIGMSTARIVKAILNNEQAILPVSAYLDGQYGQQDVFTGIPAVVGNQGVTDIIELNLNAAEKELFQKSVTQLKQVMASLQPNA,val_WT_idx000612,nadph +val_WT_idx008609,val,CC(=O)C(=O)[O-],MASLLLTSSSMITTSCRSMVLRSGLPIGSSFPSLRLTRPYDKATLFVSCCSAESKKVATSATDLKPIMERRPEYIPNKLPHKNYVRVLDTTLRDGEQSPGAALTPPQKLEIARQLAKLRVDIMEVGFPVSSEEEFEAIKTIAKTVGNEVDEETGYVPVICGIARCKKRDIEATWEALKYAKRPRVMLFTSTSEIHMKYKLKKTKEEVIEMAVNSVKYAKSLGFKDIQFGCEDGGRTEKDFICKILGESIKAGATTVGFADTVGINMPQEFGELVAYVIENTPGADDIVFAIHCHNDLGVATANTISGICAGARQVEVTINGIGERSGNAPLEEVVMALKCRGESLMDGVYTKIDSRQIMATSKMVQEHTGMYVQPHKPIVGDNCFVHESGIHQDGILKNRSTYEILSPEDVGIVKSENSGIVLGKLSGRHAVKDRLKELGYEISDEKFNDIFSRYRELTKDKKRITDADLKALVVNGAEISSEKLNSKGINDLMSSPQISAVV,val_WT_idx008609,nad+ +val_WT_idx011677,val,N=C(O)c1cccnc1,MVQVPEIPKVETVELPAKETALIVVDMQNDFAHPKGALFVPDAPQSVPAIRLLLERARQAGAKVVYTQDWHREDDPEFQIWPRHAVAGTWGAEILEELKPEPEDLVIRKVRYDAFYGTPLDHYLHLFGVKHVVVTGTVANICVLHTAGSAALRWYNVVLPEDATSALTPFDLEATLRQVTFLYQGKVTRAEGVRFV,val_WT_idx011677,2-phenylcyclohexanone +val_WT_idx002909,val,COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc2c1,MEDIIKTLPQHTCSFLKHRFTLYKYKDAWNHQEFLEGRILSEQKFKAHPNDVFLASYPKSGTTWLKALAFAIITREKFDDSTSPLLTTMPHDCIPLLEKDLEKIQENQRNSLYTPISTHFHYKSLPESARTSNCKIVYIYRNMKDVIVSYYHFLRQIVKLSVEEAPFEEAFDEFCQGISSCGPYWEHIKGYWKASLEKPEIFLFLKYEDMKKDPVPSVKKLADFIGHPFTPKEEEAGVIEDIVKLCSFEKLSSLEVNKSGMHRPEEAHSIENRLYFRKGKDGDWKNYFTDEMTQKIDKLIDEKLGATGLVLK,val_WT_idx002909,guaiacol +val_WT_idx008087,val,C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CCC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O,MESSRSLEHVLSMQGGEDDASYVKNCYGPAARLALSKPMLTTAINSIKLTEGCSSHLKIADLGCAIGDNTFSTVETVVEVLGKKLAVIDGGTEPEMEFEVFFSDLSSNDFNALFRSLDEKVNGSSRKYFAAGVPGSFYKRLFPKGELHVVVTMSALQWLSQVPEKVMEKGSKSWNKGGVWIEGAEKEVVEAYAEQADKDLVEFLKCRKEEIVVGGVLFMLMGGRPSGSVNQIGDPDSSLKHPFTTLMDQAWQDLVDEGLIEEEKRDGFNIPVYFRTTEEIAAAIDRCGGFKIEKTENLIIADHMNGKQEELMKDPDSYGRDRANYAQAGLKPIVQAYLGPDLTHKLFKRYAVRAAADKEILNNCFYHMIAVSAVRV,val_WT_idx008087,l-lysine +val_MD_idx006064,val,Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C,MDIWYGTAAVPKDLDNSAVTIGVFDGVHRGHQKLINATVEKAREVGAKAIMVTFDPHPVSVFLPRRAPLGITTLAERFALAESFGIDGVLVIDFTRELSGTSPEKYVEFLLEDTLHASHVVVGANFTFGENAAGTADSLRQICQSRLTVDVIDLLDDEGVRISATTVREFLSEGDVARANWALGRHFYVTGPVVRGAGRGGKELGFPTANQYFHDTVALPADGVYAGWLTILPTEAPVSGNMEPEVAYAAAISVGTNPTFGDEQRSVESFVLDRDADLYGHDVKVEFVDHVRAMEKFDSVEQLLEVMAKDVQKTRTLLAQDVQAHKMAPETYFLQAES,val_MD_idx006064,atp +val_MD_idx005195,val,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MSVSEANGTETIKPPMNGNPYGPNPSDFLSRVNNFSIIESTLREGEQFANAFFDTEKKIQIAKALDNFGVDYIQLTSPVASEQSRQDCEAICKLGLKCKILTHIRCHMDDARVAVETGVDGVDVVIGTSQYLRKYSHGKDMTYIIDSATEVINFVKSKGIEVRFSSEDSFRSDLVDLLSLYKAVDKIGVNRVGIADTVGCATPRQVYDLIRTLRGVVSCDIECHFHNDTGMAIANAYCALEAGATHIDTSILGIGERNGITPLGALLARMYVTDREYITHKYKLNQLRELENLVADAVEVQIPFNNYITGMCAFTHKAGIHAKAILANPSTYEILKPEDFGMSRYVHVGSRLTGWNAIKSRAEQLNLHLTDAQAKELTVRIKKLADVRTLAMDDVDRVLREYHADLSDADRITKEASA,val_MD_idx005195,"n,n'-diacetylchitobiose" +val_WT_idx013418,val,O=C(O)[C@H]1CCCN1,MSLKSDFTIDVIDTHTEGEPTRIMFWNNIPKNLRDALSVRKYFIDHYDYIRKILLLEPRGHKDQFGAILLPPVNPDSDYTVIYPTTESYLDMCGHATIGVSTALVALGYVPFEGNEKTLVYDTVAGTVKAMVKIENGEPVSVSIVDVKSYFVKKIKVNVNGKNVDVNISYGGNFYAIVNSKDLGVDVEPEYIDDLLAYGKIIREKAYETLKELYPENRKNLEPLAMITDNNHDYRAIVTFAGNSFDRSPCGTGTAARAAFLVHEGKLKLDGSYVNESILRTKFECRIISWEKVNDTIAIIPEITGRAWVTQLCKIIVDPSDPLKHGFLVQ,val_WT_idx013418,glycine +val_MD_idx001443,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVGHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,val_MD_idx001443,pyridine-3-aldehyde +val_MD_idx007786,val,O=C([O-])C(=O)c1ccccc1,MSYTVGTYLAERLVQIGLKHHFAVAGDYNLVLLDNLLLNKNMEQVYCCNELNCGFSAEGYARAKGAAAAVVTYSVGALSAFDAIGGAYAENLPVILISGAPNNNDHAAGHVLHHALGKTDYHYQLEMAKNITAAAEAIYTPEEAPAKIDHVIKTALREKKPVYLEIACNIASMPCAAPGPASALFNDEASDEASLNAAVEETLKFIANRDKVAVLVGSKLRAAGAEEAAVKFADALGGAVATMAAAKSFFPEENPHYIGTSWGEVSYPGVEKTMKEADAVIALAPVFNDYSTTGWTDIPDPKKLVLAEPRSVVVNGIRFPSVHLKDYLTRLAQKVSKKTGALDFFKSLNAGELKKAAPADPSAPLVNAEIARQVEALLTPNTTVIAETGDSWFNAQRMKLPNGARVEYEMQWGHIGWSVPAAFGYAVGAPERRNILMVGDGSFQLTAQEVAQMVRLKLPVIIFLINNYGYTAEVMIHDGPYNNIKNWDYAGLMEVFNGNGGYDSGAGKGLKAKTGGELAEAIKVALANTDGPTLIECFIGREDCTEELVKWGKRVAAANSRKPVNKLL,val_MD_idx007786,cephalothin +val_MD_idx007173,val,O=c1nc(O)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,MEKRKIILDCDPGHDDAIAIMMAAKHPAIDLLGITIVAGNQTLDKTLINGLNVCQKLEINVPVYAGMPQPIMRQQIVADNIHGETGLDGPVFEPLTRQAESTHAVKYIIDTLMASDGDITLVPVGPLSNIAVAMRMQPAILPKIREIVLMGGAYGTGNFTPSAEFNIFADPEAARVVFTSGVPLVMMGLDLTNQTVCTPDVIARMERAGGPAGELFSDIMNFTLKTAFENYGLAGGPVHDATCIGYLINPDGIKTQEMYVEVDVNSGPCYGRTVCDELGVLGKPANTKVGITIDTDWFWGLVEECVRGYIKTH,val_MD_idx007173,p-tosyl-l-arginine methyl ester +val_MD_idx007659,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O,MVVKAAGLVIYRKLAGKIEFLLLQASYPPHHWTPPKGHVDPGEDEWQAAIRETKEEANITKEQLTIHEDCHETLFAEAKGKPKSVKYWLAKLNNPDDVQLSHEHQNWKWCELEDAIKIADYAEMGSLLRKFSAFLAGF,val_MD_idx007659,ceftazidime +val_WT_idx003346,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O,MNTGEMKINWVSRYMPLLNKIAEEYSREKPLSGFTVGMSIHLEAKTAYLAITLSKLGAKVVITGSNPLSTQDDVAEALRSKGITVYARRTHDESIYRENLMKVLDERPDFIIDDGGDLTVISHTEREEVLENLKGVSEETTTGVRRLKALEETGKLRVPVIAVNDSKMKYLFDNRYGTGQSTWDAIMRNTNLLVAGKNVVVAGYGWCGRGIALRAAGLGARVIVTEVDPVKAVEAIMDGFTVMPMKEAVKIADFVITASGNTDVLSKEDILSLKDGAVLANAGHFNVEIPVRVLEEIAVEKFEARPNVTGYTLENGKTVFLLAEGRLVNLAAGDGHPVEIMDLSFALQIFAVLYLLENHRKMSPKVYMLPDEIDERVARMKLDSLGVKIDELTEKQRRYLRSWQ,val_WT_idx003346,l-tryptophan +val_WT_idx005497,val,OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO,MYMEKLRLDGRTAVVTGGAQNIGLACVTALAEAGARVVIADLDEAMAAQSAEELCAEGLDVRSIRMDVTSMENVQAAIKTLHEQEGHLDILVACAGICISEVKAEDMTEGQWLKQVDINLNGMFRCCQAVGRIMLEQKKGAIVAIGSMSGQIVNRPQQQAAYNASKAGVHQYIRSLAAEWAPHGIRANAVAPTYIETTLTRFGMEKPELYDAWIAGTPMGRVGQPDEVASVVHFLASDAASLMTGSIVNVDAGFTVW,val_WT_idx005497,l-leucine +val_MD_idx002388,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSQDENIVKAVEESAEPAQVILGEDGKPLSKKALKKLQKEQEKQRKKEERALQLEAEREAREKKAAAEDTAKDNYGKLPLIQSRDSDRTGQKRVKFVDLDEAKDSDKEVLFRARVHNTRQQGATLAFLTLRQQASLIQGLVKANKEGTISKNMVKWAGSLNLESIVLVRGIVKKVDEPIKSATVQNLEIHITKIYTISETPEALPILLEDASRSEAEAEAAGLPVVNLDTRLDYRVIDLRTVTNQAIFRIQAGVCELFREYLATKKFTEVHTPKLLGAPSEGGSSVFEVTYFKGKAYLAQSPQFNKEQLIVADFERVYEIGPVFRAENSNTHRHMTEFTGLDMEMAFEEHYHEVLDTLSELFVFIFSELPKRFAHEIELVRKQYPVEEFKLPKDGKMVRLTYKEGIEMLRAAGKEIGDFEDLSTENEKFLGKLVRDKYDTDFYILDKFPLEIRPFYTMPDPANPKYSNSYDFFMRGEEILSGAQRIHDHALLQERMKAHGLSPEDPGLKDYCDGFSYGCPPHAGGGIGLERVVMFYLDLKNIRRASLFPRDPKRLRP,val_MD_idx002388,dimethylglyoxal +val_WT_idx005144,val,CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O,MADTFTQRYALVTGANKGIGLEICRQLASKGIVVILASRDEKRGLEARERLLKESRSISDGDVVFHQLDVVDPASVVVVADFIKTKFGRLDILVNNAGVGGVEIEGDISVFQEYAEANLNIIAAKGAQAHPFHPKTNGKMIETLKDAKECIETNYYGTKRVTEALIPLLQKSDSPTIVNVSSALSTLLLQPNEWAKGVFSSEDSSLNEEKVEEVLHEFHKDFIDGKLQQNNWPPNFAAYKVSKEAVNAYTRIIARKYPSFCINSVCPGFVRTDICYSLGQLSEAEGAEAPVKLALLPRGGPSGSFFFREEALSLY,val_WT_idx005144,udpglucose +val_WT_idx003865,val,[Mn+2],MSTGEAIPRVAVVVFILNGNSILLGRRRSSIGNSTFALPGGHLEFGESFEECAAREVMEETGLKIEKMKLLTVTNNVFKEAPTPSHYVSVSIRAVLVDPSQEPKNMEPEKCEGWDWYDWENLPKPLFWPLEKLFGSGFNPFTHGGGD,val_WT_idx003865,phosphate +val_WT_idx006100,val,Cc1ccc(O)c(N)c1,MSKTQEFRPLTLPPKLSLSDFNEFIQDIIRIVGSENVEVISSKDQIVDGSYMKPTHTHDPHHVMDQDYFLASAIVAPRNVADVQSIVGLANKFSFPLWPISIGRNSGYGGAAPRVSGSVVLDMGKNMNRVLEVNVEGAYCVVEPGVTYHDLHNYLEANNLRDKLWLDVPDLGGGSVLGNAVERGVGYTPYGDHWMMHSGMEVVLANGELLRTGMGALPDPKRPETMGLKPEDQPWSKIAHLFPYGFGPYIDGLFSQSNMGIVTKIGIWLMPNPRGYQSYLITLPKDGDLKQAVDIIRPLRLGMALQNVPTIRHILLDAAVLGDKRSYSSRTEPLSDEELDKIAKQLNLGRWNFYGALYGPEPIRRVLWETIKDAFSAIPGVKFYFPEDTPENSVLRVRDKTMQGIPTYDELKWIDWLPNGAHLFFSPIAKVSGEDAMMQYAVTKKRCQEAGLDFIGTFTVGMREMHHIVCIVFNKKDLIQKRKVQWLMRTLIDDCAANGWGEYRTHLAFMDQIMETYNWNNSSFLRFNEVLKNAVDPNGIIAPGKSGVWPSQYSHVTWKL,val_WT_idx006100,3-phospho-d-glycerate +val_MD_idx003263,val,O=C(O)[C@H](O)COP(=O)(O)O,MAKVSLEKDKIKFLLVEGVHQKALESLRAAGYTNIEFHKGALDDEQLKESIRDAHFIGLRSRTHLTEDVINAAEKLVAIGCFCIGTNQVDLDAAAKRGIPVFNAPFSNTRSVAELVIGELLLLLRGVPEANAKAHRGVWNKLAAVSFEARGKKLGIIGYGHIGTQLGILAESLGMYVYFYDIENKLPLGNATQVQHLSDLLNMSDVVSLHVPENPSTKNMMGAKEISLMKPGSLLINASRGTVVDIPALCDALASKHLAGAAIDVFPTEPATNSDPFTSPLCEFDNVLLTPHIGGSTQEAQENIGLEVAGKLIKYSDNGSTLSAVNFPEVSLPLHGGRRLMHIHENRPGVLTALNKIFAEQGVNIAAQYLQTSAQMGYVVIDIEADEDVAEKALQAMKAIPGTIRARLLY,val_MD_idx003263,l-tryptophan +val_MD_idx000662,val,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MWVCSTLWRVRTPARQWRGLLPASGCHGPAASSYSASAEPARVRALVYGHHGDPAKVVELKNLELAAVRGSDVRVKMLAAPINPSDINMIQGNYGFLPELPAVGGNEGVAQVVAVGSNVTGLKPGDWVMPANAGLGTWRTEAVFSEEALIQVPSDIPLQSAATLGVNPCTAYRMLMDFEQLQPGDSVIQNASNSGVGQAVIQIAAALGLRTINVVRDRPDIQKLSDRLKSLGAEHVITEEELRRPEMKNFFKDMPQPRLALNCVGGKSSTELLRQLARGGTMVTYGGMAKQPVVASVSLLIFKDLKLRGFWLSQWKKDHSPDQFKELILTLCDLIRRGQLTAPACSQVPLQDYQSALEASMKPFISSKQILTM,val_MD_idx000662,l-xylulose +val_WT_idx005047,val,COc1cc(/C=C/C=O)cc(OC)c1O,MAAKSCQDGHPAEAFGWAARDHSGVLSPFKFSRRATGEKDVAIKVLFCGICHSDLHMIKNEWGISSYPVVPGHEIVGQVTGVGSKVEKFKVGDKVGVGYMVGSCQSCDSCHDDLENYCPETIVTSGGKYHDGATTYGGFSDIMVADEHYVIRIPENLPLDAGAPLLCAGITVYSPLKYYGLDKPGMHVGVVGLGGLGHVAVKFAKAMGIKVTVISTSPKKKQEALEHLGAHSFLVSRDPDQMQAAMGTMDGIIDTVSTMHPLFPLIGLLKTQGKLVLVGAPEKPLELPVFPLITGRKIVGGSSIGGIKETQEMIDFAAKNDITADVEVIPMDYVNTALERLSKSDVRYRFVIDIGNTLKI,val_WT_idx005047,palmitoyl-coa +val_MD_idx007854,val,N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O,MNASEFRRRGKEMVDYMANYMEGIEGRQVYPDVEPGYLRPLIPAAAPQEPDTFEDIINDVEKIIMPGVTHWHSPYFFAYFPTASSYPAMLADMLCGAIGCIGFSWAASPACTELETVMMDWLGKMLELPKAFLNEKAGEGGGVIQGSASEATLVALLAARTKVIHRLQAASPELTQAAIMEKLVAYSSDQAHSSVERAGLIGGVKLKAIPSDGNFAMRASALQEALERDKAAGLIPFFMVATLGTTTCCSFDNLLEVGPICNKEDIWLHVDAAYAGSAFICPEFRHLLNGVEFADSFNFNPHAWLLVNFDCSAMWVKKRTDLTGAFRLDPTYLKHSHQDSGLITDYRHWQIPLGRRFRSLKMWFVFRMYGVKGLQAYIRKHVQLSHEFESLVRQDPRFEICVEVILGLVCFRLKGSNKVNEALLQRINSAKKIHLVPCHLRDKFVLRFAICSRTVESAHVQRAWEHIKELAADVLRAERE,val_MD_idx007854,nitrocefin +val_WT_idx013611,val,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O,MLSLRPYEFWFVTGSQHLYGEEALKQVEEHSMMIVNELNQDSVFPFPLVFKSVVTTPEEIRRVCLEANASEQCAGVITWMHTFSPAKMWIGGLLELRKPLLHLHTQFNRDIPWDSIDMDFMNLNQSAHGDREYGFIGARMGVARKVVVGHWEDPEVRERLAKWMRTAVAFAESRDLKVARFGDNMREVAVTEGDKVGAQIQFGWSVNGYGIGDLVQYIRDVSEQKVNELLDEYEELYDIVPAGRQEGPVRESIREQARIELGLKAFLQDGNFTAFTTTFEDLHGMKQLPGLAVQRLMAEGYGFGGEGDWKTAALVRLMKVMADGKGTSFMEDYTYHLEPGNEMILGAHMLEVCPTIAATRPRIEVHPLSIGGKEDPARLVFDGGEGAAVNASLIDLGHRFRLIVNEVDAVKPEHDMPKLPVARILWKPRPSLRDSAEAWILAGGAHHTCFSFAVTTEQLQDFAEMAGIECVVINEHTSVSSFKNELKWNEVFWRGR,val_WT_idx013611,h-gln-gly-oh +val_WT_idx013312,val,N[C@@H](CSCSC[C@H](N)C(=O)O)C(=O)O,MAEKQYDFTHVPKRQGNSIKWGVLKEKELPMWIAEMDFKIAPEIMASMEEKLKVAAFGYESVPAEYYKAVADWEEIEHRARPKEDWCVFASGVVPAISAMVRQFTSPGDQILVQEPVYNMFYSVIEGNGRRVISSDLIYENSKYSVNWADLEEKLATPSVRMMVFCNPHNPIGYAWSEEEVKRIAELCAKHQVLLISDEIHGDLVLTDEDITPAFTVDWDAKNWVVSLISPSKTFNLAALHAACAIIPNPDLRARAEESFFLAGIGEPNLLAIPAAIAAYEEGHDWLRELKQVLRDNFAYAREFLAKEVPEVKVLDSNASYLAWVDISALGMNAEDFCKYLREKTGLIISAGNGYRGNGHEFVRINLACPKELVIDGMQRLKQGVLNLNN,val_WT_idx013312,acetyl-coa +val_WT_idx001768,val,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MDQTCSLESFLNHVQKRDPHQTEFAQAVREVMTTLWPFLEQNPRYRHMSLLERLVEPERVIQFRVVWLDDKNQVQVNRAWRVQFNSAIGPYKGGMRFHPSVNLSILKFLGFEQTFKNALTTLPMGGGKGGSDFDPKGKSEGEVMRFCQALMTELYRHLGPDTDVPAGDIGVGGREVGFMAGMMRKLSNNSSCVFTGKGLSFGGSLIRPEATGYGLVYFTEAMLKRHGLGFEGMRVAVSGSGNVAQYAIEKAMAFGARVVTASDSSGTVVDESGFTPEKLARLCEIKASRDGRVADYAREFGLTYLEGQQPWSVPVDIALPCATQNELDVDAARVLIANGVKAVAEGANMPTTIEATDLFLEAGVLFAPGKAANAGGVATSGLEMAQNAARLSWKAEKVDARLHHIMLDIHHACVEYGGDNKHTNYVQGANIAGFVKVADAMLAQGVI,val_WT_idx001768,"5alpha-pregnan-3alpha,20alpha-diol" +val_MD_idx008520,val,CCCCC/C=C\C/C=C\C=C\C=C\[C@@H]1O[C@H]1CCCC(=O)O,MKDEVALLAAVTLLGVLLQAYFSLQVISARAAFRVSPPLTTGPPEFERVYRAQVNCSEYFPLFLATLWVAGIFFHEGAAALCGLVYLFARLRYFQGYARSAQLRLAPLYASARALWLLVALAALGLLAHFLPAALRAALLGRLRTLLPWA,val_MD_idx008520,l-serine +val_MD_idx008809,val,OC1OC[C@@H](O)[C@H](O)[C@H]1O,MYEPKPEHRFTFGLWTVGNVGRDPFGDAVRERLDPVYVVHKLAELGAYGVNLHDEDLIPRGTPPQERDQIVRRFKKALDETGLKVPMVTADLFSDPAFKDGAFTSPDPWVRAYALRKSLETMDLGAELGAEIYVVWPGREGAEVEATGKARKVWDWVREALNFMAAYAEDQGYGYRFALEPKPNEPRGDIYFATVGSMLAFIHTLDRPERFGLNPEFAHETMAGLNFVHAVAQALDAGKLFHIDLNDQRMSRFDQDLRFGSENLKAAFFLVDLLESSGYQGPRHFDAHALRTEDEEGVWAFARGCMRTYLILKERAEAFREDPEVKELLAAYYQEDPAALALLGPYSREKAEALKRAELPLEAKRRRGYALERLGQLAVEYLLGVRG,val_MD_idx008809,l-aspartate 4-semialdehyde +val_WT_idx006784,val,Cc1ncc(C(=O)O)cc1[O-],MANVNKTPGKTRRAEVAGGGFAGLTAAIALKQNGWDVRLHEKSSELRAFGAGIYLWHNGLRVLEGLGALDDVLQGSHTPPTYETWMHNKSVSKETFNGLPWRIMTRSHLHDALVNRARALGVDISVNSEAVAADPVGRLTLQTGEVLEADLIVGADGVGSKVRDSIGFKQDRWVSKDGLIRLIVPRMKKELGHGEWDNTIDMWNFWPRVQRILYSPCNENELYLGLMAPAADPRGSSVPIDLEVWVEMFPFLEPCLIEAAKLKTARYDKYETTKLDSWTRGKVALVGDAAHAMCPALAQGAGCAMVNAFSLSQDLEEGSSVEDALVAWETRIRPITDRCQALSGDYAANRSLSKGNMFTPAALEAARYDPLRRVYSWPQ,val_WT_idx006784,pyridoxamine phosphate +val_WT_idx012547,val,C=C(Cl)CCl,MLREQLPYPKHEKVIHGKRLAYVDEGEGDPIVFLHGNPTSSFLWRNVMPELAGQGRLIAPDLIGQGDSEKLPAGEGANAYGFDTAYHYLEGLLEALGCHHQVTLVVHDWGSALGFHWARCHPDAVKGIAYMEAIVMPVTWEDWPESARGIFKGFRSDKGEDLILNRNLFVEAVLPGSVIRDLSEAEMAEYRRPFQKAEDRQPTLNWPRDIPIDGEPAEMVRVVRDYADWLAASPLPKLFVNADPGSILIGRQREFCRTWPNQTEVTVRGNHFLQEDSPVEIGQAVARWLEALSNS,val_WT_idx012547,d-asp +val_WT_idx009201,val,CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MSTTESLTASHQAVYKTLSDVFEFSNDDQKLWWHSTAPMFAEMLQSANYDAHAQYRHLAIYKKHVIPFLGVYPTNDRDRWLSILTCYGTPFELSLNCNDSVVRYTFEPINAATGTEADPFNTHAIWESLQRLKAVQPAISLDYFNHFKRDLTINSQEAAYLHENNLAEGQIWTQNKLALDLKGGEFMVKAYIYPALKAIATGKSIQELMFSSVRDLTKGQANISSSLGMLEDYLECRGPESTACPRLLSCDLISSHKSRIKIYISEDMVSFPAMQDLWTLGGRRNDDSTLAGLELIQELWDLLQIPPGLRSYPEGYLPLGARPTELLPSMANFTLLPDHPVPEPQVYFTVFGMNDMAVADALTRFFERHGWTDMAREYKRSLKAYYPDENYETMNYVHAYISFSYRKNKPYLGVYLQSFETGSWSTGELSYIRSF,val_WT_idx009201,naringenin chalcone +val_WT_idx008657,val,CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O,MNILSQAIAYFNNGDYQKALELFTQVSKIYSRTIVEYHIKKCKEKLNIGFTKEDITAEAKIGNSKNKNGELDIATKILLSNMGELKLEQGEKKYYYKKWQNLTSRKSENAQVKKVHPIPADFPKDLKLFPLPEGPNDFKWNKRRKDSQKREYIAQEAVGLSVVIPTFNRRNILSITLACLVNQKTNYPFEVIVADDGSPEELNDIIRKYESMLDIKYVRQKDYGYQLCAVRNLGLRTAKYEFVSILDCDMAPNPKWVQSYVECLLEDDDVALIGPRKYVDTHEFTDEQFLKSPELINNLPEIRTNNNVAGKDEGTISVDWRLEHFKKTDDLRLCDSPFRFFSGGNVAFSNKWLKKAGWFDEEFTHWGGEDNEFGYRLFREGCFFRSIEGGMAYPQQPPYKENETDRAAGKQITINIVKEKVPYHYRKILSIDETKIFRVPLVSIYIPAYNCEKYIQRCVDSALNQTITDLQVCICDDGSTDNTLSLVKHLYGDNPRVKIISRQNGGIAAASNTALSIVDGYYIGQLDSDDYLEPDAVELCLREFLRDKSLACVYTTNRNVNPDGSLIENGYNWPEFSREKLSTAMIVHHFRMFTIRAWKLTSGFDEKIENSIDYDIYLKLSEVGNFKHINKISYNRVLYGNNTSIKKLDLQKKNHFIAVNSSLRRQGIHSYSYDPQDDDKSSRKYQFTKTGEVDNLKISVGDGGIAFSIIYPNEPVGIEKKIENTLYYNPQTSVIVICINNNYFTPTLVDNINKLADGHGIKILLNPEIYDTEIKYKQCELHLSNFNKLKNLEVTPEYIVLDTFDSMYVLPESINHMKKYDVGVNLGKISGYWASNILAHKSLQEICLSNLGVSLENLHVKGMMHGMFMRYDIAKEVFTFIAKISERCKLNEDEVIYPTDEVWFNLAILCVEKDMGATLQKTVALTYLPWDRKLCWSQQQILDAQGKIGIPKNKFLICSIDWEV,val_WT_idx008657,l-phenylalanine +val_WT_idx001732,val,N[C@@H](CCC(=O)O)C(=O)O,MDQTYSLESFLNHVQKRDPNQTEFAQAVREVMTTLWPFLEQNPKYRQMSLLERLVEPERVIQFRVVWVDDRNQIQVNRAWRVQFSSAIGPYKGGMRFHPSVNLSILKFLGFEQTFKNALTTLPMGGGKGGSDFDPKGKSEGEVMRFCQALMTELYRHLGADTDVPAGDIGVGGREVGFMAGMMKKLSNNTACVFTGKGLSFGGSLIRPEATGYGLVYFTEAMLKRHGMGFEGMRVSVSGSGNVAQYAIEKAMEFGARVITASDSSGTVVDESGFTKEKLARLIEIKASRDGRVADYAKEFGLVYLEGQQPWSLPVDIALPCATQNELDVDAAHQLIANGVKAVAEGANMPTTIEATELFQQAGVLFAPGKAANAGGVATSGLEMAQNAARLGWKAEKVDARLHHIMLDIHHACVEHGGEGEQTNYVQGANIAGFVKVADAMLAQGVI,val_WT_idx001732,"1,5-anhydro-d-fructose" +val_WT_idx010330,val,CCCCOC(=O)C(C)Oc1ccc(Oc2ccc(C#N)cc2F)cc1,MTMLGMTKRLLLSAAVLAGLSGAVAAHAAPKQDLKGTNVVLVHGAFADGSSWSRVIPLLEARGLHVVAVQNPLSSLADDTAATRRAIDAQTGPVVLVGHSWAGVVISEAGNDAKVKSLVYVAAFAPDDGQSIADVTQGLPAPAWAGELRKDAAGFTTLSDRAIAQDFAPDLSPAQQRVVAATQGPWYGGCISEKVTRAAWHAKPSSFVVATQDRMIDPKLQDAMAKRIGATVTHVRASHVAMLSQPKAVADAIIAAAERAQHDAR,val_WT_idx010330,d-fructose +val_MD_idx005040,val,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CC(=O)O,MATLCRPAIAVPEHVITMQQTLDLARETHAGHPQRDLVLRLIQNTGVQTRHLVQPIEKTLAHPGFEVRNQVYEAEAKTRVPEVVRRALANAETEPSEIDLIVYVSCTGFMMPSLTAWIINSMGFRPETRQLPIAQLGCAAGGAAINRAHDFCVAYPDSNVLIVSCEFCSLCYQPTDIGVGSLLSNGLFGDALSAAVVRGQGGTGMRLERNGSHLVPDTEDWISLAVRDTGFHFQLDKRVPGTMEMLAPVLLDLVDLHGWSVPNMDFFIVHAGGPRILDDLCHFLDLPPEMFRYSRATLTERGNIASSVVFDALARLFDDGGAAESAQGLIAGFGPGITAEVAVGSWAKEGLGADVGRDLDELELTAGVALSG,val_MD_idx005040,nad+ +val_WT_idx013454,val,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,MPLPTTLRPTLRQIRSELAAQLFDHILPFWLGQQDPIHGGFYGSITTGPDPTAPKGLVMTARHLWTFSQAFLSRPNPAYLEAAGNAYRFLTHALYDATHRGFFWSVHPDGTPLSRVKKLYGNAFAVYALAAYHTASGDREALTLAWETFDLLEDRGRDRRHGGYYEAFTEDWSTPLPEPLGEGETPAPKTMNTHLHILEAYSTLFRTTKEPRVREAMEHLILIFRTHIAPSSHLGLYFAEDWAPMGGGISFGHDIEATWLLTESVELLYGDPLPEWFLSWIRPVMEETARALDTHGGSLPNEQREDGSVDRARVWWVQAEAFVGFLNAYSLFEEPRYLDHACTVWRFIMDHLVDREGGEWFWAVTPEGSPLAGYEKGGMWKASYHNSRACLEGMRRIDTILEEERR,val_WT_idx013454,malonyl-coa +val_WT_idx012733,val,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MKSLGRHLVAEFYECDREVLDNVQLIEQEMKQAAYESGATIVTSTFHRFLPYGVSGVVVISESHLTIHTWPEYGYAAIDLFTCGEDVDPWKAFEHLKKALKAKRVHVVEHERGRYDEIGIPEDSPHKAAV,val_WT_idx012733,nadph +val_MD_idx003886,val,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MKIVLVLYDAGKHAADEEKLYGCTENKLGIANWLKDQGHELITTSDKEGETSELDKHIPDADIIITTPFHPAYITKERLDKAKNLKLVVVAGVGSDHIDLDYINQTGKKISVLEVTGSNVVSVAEHVVMTMLVLVRNFVPAHEQIINHDWEVAAIAKDAYDIEGKTIATIGAGRIGYRVLERLLPFNPKELLYYQYQALPKEAEEKVGARRVENIEELVAQADIVTVNAPLHAGTKGLINKELLSKFKKGAWLVNTARGAICVAEDVAAALESGQLRGYGGDVWFPQPAPKDHPWRDMRNKYGAGNAMTPHYSGTTLDAQTRYAEGTKNILESFFTGKFDYRPQDIILLNGEYVTKAYGKHDKK,val_MD_idx003886,nad+ +val_WT_idx009296,val,N[C@@H](CC(=O)O)C(=O)O,MSFDSLSPQELAALHARHQQDYAALQGMKLALDLTRGKPSAEQLDLSNQLLSLPGDDYRDPEGTDTRNYGGQHGLPGLRAIFAELLGIAVPNLIAGNNSSLELMHDIVAFSMLYGGVDSPRPWIQEQDGIKFLCPVPGYDRHFAITETMGIEMIPIPMLQDGPDVDLIEELVAVDPAIKGMWTVPVFGNPSGVTYSWETVRRLVQMRTAAPDFRLFWDNAYAVHTLTLDFPRQVDVLGLAAKAGNPNRPYVFASTSKITFAGGGVSFFGGSLGNIAWYLQYAGKKSIGPDKVNQLRHLRFFGDADGVRLHMLRHQQILAPKFALVAEVLDQRLSESKIASWTEPKGGYFISLDVLPGTARRTVALAKDVGIAVTEAGASFPYRKDPDDKNIRIAPSFPSVPDLRNAVDGLATCALLAATETLLNQGLASSAPNVR,val_WT_idx009296,atp +val_MD_idx000773,val,N[C@@H](Cc1ccccc1)C(=O)O,MSLVEKTSIIKDFTLFEKMSEHEQVVFCNDPATGLRAIIAIHDTTLGPALGGCRMQPYNSVEEALEDALRLSKGMTYKCAASDVDFGGGKAVIIGDPQKDKSPELFRAFGQFVDSLGGRFYTSTDMGTNMEDFIHAMKETNCIVGVPEAYGGGGDSSIPTAMGVLYGIKATNKMLFGKDDLGGVTYAIQGLGKVGYKVAEGLLEEGAHLFVTDINEQTLEAIQEKAKTTSGSVTVVASDEIYSQEADVFVPCAFGGVVNDETMKQFKVKAIAGSANNQLLTEDHGRHLADKGILYAPDYIVNSGGLIQVADELYEVNKERVLAKTKHIYDAILEVYQQAELDQITTMEAANRMCEQRMAARGRRNSFFTSSVKPKWDIRN,val_MD_idx000773,prostaglandin e2 +val_WT_idx007587,val,C[C@@H](N)C(=O)O,MCKKYDVAIIGGGVIGSSVAHFLAERGHKVAIVEKQSIASEASKAAAGLLGVQAEWDAYDPLFELARESRAIFPQLAAVLREKTGVDIGYEEKGIYRIAQNEDEKERILHIMDWQQKTGEDSYFLTGDHVREKEPYLSESIIGAVYYPKDGHVIAPELTKAFAHSAAISGADIYEQTEVFDIRIENNKVTGVITSEGIVTCEKVVIAGGSWSTKLLSYFHRDWGTYPVKGEVVAVRSRKQLLKAPIFQERFYITPKRGGRYVIGATMKPHTFNKTVQPESITSILERAYTILPALKEAEWESTWAGLRPQSNHEAPYMGEHEEIKGLYTCTGHYRNGILLSPISGQYMADLIEGKQENHLLDSLLSRRV,val_WT_idx007587,amoxicillin +val_WT_idx006552,val,Oc1cccc(-c2ccccc2)c1O,MSVKNLGYMGFSVKDVPAWRSFMTHKLGLHEAIGDDTHALYRLDSRAWRIAVDKGDADDLAYAGYEVTDARDLAQMEEKLKQAGVAVTNDAALAKRRGVLGLISFSDPFGLPLEIYYGPSEVFDQPFASPTGVSGFLTGEQGLGHFVRCVPDPQKALAFYTDVLGFQLSDVIDIKAGPNFVVPAYFLHCNGRHHTIALAAFPLPRRIHHFMIEANSLDDVGLAYDRIAADDMITSTLGRHSNDHMVSFYAVTPSGFDVEFGWGARTVDASWTVVRHDAISVWGHKPVRHGALVPGQVVPTGETA,val_WT_idx006552,acetylthiocholine +val_MD_idx009332,val,O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,MNIFDHQIKNVDKGNVVAILGAQWGDEGKGKIIDMLSEYSDITCRFNGGANAGHTISVNDKKYALHLLPCGVLYDNNISVLGNGMVIHVKSLMEEIESVGGKLLDRLYLSNKAHILFDIHQIIDSIQETKKLKEGKQIGTTKRGIGPCYSTKASRIGIRLGTLKNFENFKNMYSKLIDHLMDLYNITEYDKEKELNLFYNYHIKLRDRIVDVISFMNTNLENNKKVLIEGANAAMLDIDFGTYPYVTSSCTTVGGVFSGLGIHHKKLNLVVGVVKSYLTRVGCGPFLTELNNDVGQYLREKGHEYGTTTKRPRRCGWLDIPMLLYVKCINSIDMINLTKLDVLSGLEEILLCVNFKNKKTGELLEKGDYPVEEEISEEYEPVYEKFSGWKEDISTCNEFDELPENAKKYILAIEKYLKTPIVWIGVGPNRKNMIVKKNFNLN,val_MD_idx009332,gdp +val_MD_idx003409,val,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,MTAQQHLSRRRMLGMAAFGAAALAGGTTIAAPRAAAAAKSAADNGGYVPAVVIGTGYGAAVSALRLGEAGVQTLMLEMGQLWNQPGPDGNIFCGMLNPDKRSSWFKNRTEAPLGSFLWLDVVNRNIDPYAGVLDRVNYDQMSVYVGRGVGGGSLVNGGMAVEPKRSYFEEILPRVDSSEMYDRYFPRANSMLRVNHIDTKWFEDTEWYKFARVSREQAGKAGLGTVFVPNVYDFGYMQREAAGEVPKSALATEVIYGNNHGKQSLDKTYLAAALGTGKVTIQTLHQVKTIRQTKDGGYALTVEQKDTDGKLLATKEISCRYLFLGAGSLGSTELLVRARDTGTLPNLNSEVGAGWGPNGNIMTARANHMWNPTGAHQSTIPALGIDAWDNSDSSVFAEIAPMPAGLETWVSLYLAITKNPQRGTFVYDAATDRAKLNWTRDQNAPAVNAAKALFDRINKANGTIYRYDLFGTQLKAFADDFCYHPLGGCVLGKATDDYGRVAGYKNLYVTDGSLIPGSVGVNPFVTITALAERNVERIIKQDVTAS,val_MD_idx003409,d-tryptophan +val_WT_idx011216,val,OC[C@H]1O[C@H](F)[C@H](O)[C@@H](O)[C@H]1O,MLPLASLVLLSSLHWTAVLAADNGLAITPQMGWNTWNHFGCDISEDTILSAAQAILASNLTDFGYEYVIMDDCWHAPSRDNQTGAPVADPSKFPNGIKDLSDKIHAMGLKFGIYSDAGTYTCGGRFGSLGYEEIDAKTYAEWGVDYLKYDNCYNEGLSGTPHISHERYANMSRALNATGRPILYSMCNWGEDGPWNFAQNIANSWRISGDIMDNFDRYDDRCPCTSVIDCKLPGFHCAMTRIIDFAAPVGQKAGPGHWNDLDMLEIGNGGMTFDEYVTHFSMWSILKSPLILGNDVTDMTNETLTIITNKAIIDINQDAAGSPANRMWKRSVDEGGDLSLWAGSLVNNTFVFTLLNTSPAEQTVQVDFADVFFDQGKTYQTQPYEVFDLWQKDDEGTWGKSIGIIQGSMNVTIGVHQTKVWKAVPAPQTSTRRDYAEL,val_WT_idx011216,l-sorbose +val_WT_idx012101,val,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12,MLKVISSLLVYMTASVMAVASPLAHSGEPSGEYPTVNEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEAEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSANVLYGGCAVHELSRTSAGNVADADLAEWPTSVERIQKHYPEAEVVIPGHGLPGGLDLLQHTANVVKAHKNRSVAE,val_WT_idx012101,benzaldehyde +val_MD_idx002478,val,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPLQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNNSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP,val_MD_idx002478,ammonium sulfate +val_WT_idx010107,val,O=S(=O)([O-])[O-],MSKLVRPHGGGELKPLLLTGDALSAEKARAASLPQLKMSSRETGDLIMMGIGGFTPLDGFMTKSDWQGVCDGYKMTNGLFWPIPITLSTDDESIKDGDELALVDAETGEIMGTMKVTDKYTIDKAHECMQVYKTTDMEHPGVKMVMAQGKYNLAGPVKVLSTGNFKEEYGEQFMTPAETRAKFEQMGWSRVAAFQTRNPMHRSHEYLAKIAIETMDGVLVHSLLGALKPGDIPAEVRSEAIATLIDNYFAPNTVIQAGYPLDMRYAGPREALLHALFRQNYGCSHLIVGRDHAGVGDYYGPFDAQKIFDEIPKGSLETVNMNIDWTFWCKKCGGMASQRTCPHTKDDRILLSGTKVRAMLSEGQDLPVEFSRPEVAKVLQKYYAGLSAEQNVKVELKGHSAA,val_WT_idx010107,5beta-pregnan-3alpha-ol-20-one +val_WT_idx002913,val,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CCC(=O)O,MTERIRNVALRSKVCPAETASELIKHGDVVGTSGFTGAGYPKEVPKALAQRMEAAHDRGEKYQISLITGASTGPQLDGELAKANGVYFRSPFNTDATMRNRINAGETEYFDNHLGQVAGRAVQGNYGKFNIALVEATAITEDGGIVPTSSVGNSQTFLNLAEKVIIEVNEWQNPMLEGIHDIWDGNVSGVPTRDIVPIVRADQRVGGPVLRVNPDKIAAIVRTNDRDRNAPFAAPDETAKAIAGYLLDFFGHEVKQNRLPPSLLPLQSGVGNVANAVLEGLKEGPFENLVGYSEVIQDGMLAMLDSGRMRIASASSFSLSPEAAEEINNRMDFFRSKIILRQQDVSNSPGIIRRLGCIAMNGMIEADIYGNVNSTRVMGSKMMNGIGGSGDFARSSYLSIFLSPSTAKGGKISAIVPMAAHVDHIMQDAQIFVTEQGLADLRGLSPVQRAREIISKCAHPDYRPMLQDYFDRALKNSFGKHTPHLLTEALSWHQRFIDTGTMLPS,val_WT_idx002913,"1,8-diaminonaphthalene" +val_MD_idx000356,val,O=O,MSQNLFNVEDYRKLRQKRLPKMVYDYLEGGAEDEYGVKHNRDVFQQWRFKPKRLVDVSRRSLQAEVLGKRQSMPLLIGPTVLNGALWPKGDLALARAATKAGIPFVLSTASNMSIEDLARQCDGDLWFQLYVIHREIAQGMVLKALHTGYTTLVLTTDVAVNGYRERDLHNRFKIPMSYSAKVVLDGCLHPRWSLDFVRHGMPQLANFVSSQTSSLEMQAALMSRQMDASFNWEALRWLRDLWPHKLLVKGLLSAEDADRCIAEGADGVILSNHGGRQLDCAISPMEVLAQSVAKTGKPVLIDSGFRRGSDIVKALALGAEAVLLGRATLYGLAARGETGVDEVLTLLKADIDRTLAQIGCPDITSLSPDYLQNEGVTNTAPVDHLIGKGTHA,val_MD_idx000356,nad+ +val_WT_idx007084,val,O=C[C@H](O)COP(=O)(O)O,MAVKVAINGFGRIGRLAFRRIQEVEGLEVVAVNDLTDDDMLAHLLKYDTMQGRFTGEVEVVDGGFRVNGKEVKSFSEPDASKLPWKDLNIDVVLECTGFYTDKDKAQAHIEAGAKKVLISAPATGDLKTIVFNTNHQELDGSETVVSGASCTTNSLAPVAKVLNDDFGLVEGLMTTIHAYTGDQNTQDAPHRKGDKRRARAAAENIIPNSTGAAKAIGKVIPEIDGKLDGGAQRVPVATGSLTELTVVLEKQDVTVEQVNEAMKNASNESFGYTEDEIVSSDVVGMTYGSLFDATQTRVMSVGDRQLVKVAAWYDNEMSYTAQLVRTLAYLAELSK,val_WT_idx007084,leukotriene a4 +val_WT_idx001753,val,CCCCC(=O)C(=O)[O-],MRDVFEMMDRYGHEQVIFCRHPQTGLKAIIALHNTTAGPALGGCRMIPYASTDEALEDVLRLSKGMTYKCSLADVDFGGGKMVIIGDPKKDKSPELFRVIGRFVGGLNGRFYTGTDMGTNPEDFVHAARESKSFAGLPKSYGGKGDTSIPTALGVFHGMRATARFLWGTDQLKGRVVAIQGVGKVGERLLQLLVEVGAYCKIADIDSVRCEQLKEKYGDKVQLVDVNRIHKESCDIFSPCAKGGVVNDDTIDEFRCLAIVGSANNQLVEDRHGALLQKRSICYAPDYLVNAGGLIQVADELEGFHEERVLAKTEAIYDMVLDIFHRAKNENITTCEAADRIVMERLKKLTDIRRILLEDPRNSARR,val_WT_idx001753,acetoacetyl-coa +val_MD_idx002636,val,O=C/C=C/c1ccc(O)cc1,MGIMEAERKTTGWAARDPSGILSPYTYTLRETGPEDVNIRIICCGICHTDLHQTKNALGMSNYPMVPGHEVVGEVVEVGSDVSKFTVGDIVGVGCLVGCCGGCSPCERDLEQYCPKKIWSYNDVYINGQPTQGGFAKATVVHQKFVVKIPEGMAVEQAAPLLCAGVTVYSPLSHFGLKQPGLRGGILGLGGVGHMGVKIAKAMGHHVTVISSSNKKREEALQDLGADDYVIGSDQAKMSELADSLDYVIDTVPVHHALEPYLSLLKLDGKLILMGVINNPLQFLTPLLMLGRKVITGSFIGSMKETEEMLEFCKEKGLSSIIEVVKMDYVNTAFERLEKNDVRYRFVVDVEGSNLDA,val_MD_idx002636,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +val_MD_idx004700,val,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MIMIMASKSSPHDLPDVSGLSIAVLGGAGDQGRGLARRFAMAGHEVILGSRSAERAQAVAAELGEGLPVRGMDNAGAAEAGDVVIVAVPWDGHRALLESLKDVLAGKIVVDCVNPLGFDKRGAYALPVEEGSAAEQAAAILPDSRVVAAFHHVSAVLLLDPEVEKVDLDVLVLGDDREATDVVRALAARIPGVRGVYGGRLRNAHQVEAFTANLISINRRYKAHAGIRITDI,val_MD_idx004700,methyl methanethiolsulfonate +val_WT_idx008855,val,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O,YVAFLKLFLETAEKHFMVGHRVHYYVFTDQPAAVPRVTLGTGRQLSVLEVGAYKRWQDVSMRRMEMISDFCERRFLSEVDYLVCVDVDMEFRDHVGVEILTPLFGTPHPSFYGSSREAFTYERRPQSQAYIPKDEGDFYYMGAFFGGSVQEVQRLTRACHQAMMVDQANGIEAVWHDESHLNKYLLRHKPTKVLSPEYLWDQQLLGWPAVLRKLRFTAVPKNHQAVRNP,val_WT_idx008855,reduced glutathione +val_WT_idx011176,val,O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,MKQEKVQELVSQMTLDEKIAQCLQLSPFLFKGTNKNAELTGPLLQEMKLTDAHTENAGSVLGSSSALDMIGIQEAYLKTNRLGIPLVFMADVIHGYKTVFPIPLALGCSFDRETVRVMAEVSALEATADGHHVTFSPMLDLVRDPRWGRVMESTGEDPFLNSELGKAMVDGYQGDASKLNENLEQMAACVKHFAAYGAAEAGLEYNTVNMSTRELYQNYLPAYNAAIQAGAKLVMTAFNVVDGIPATMNKWLNRDVLRGEMEFDGVLISDWGAVAEVINHGTARNPKEAAQFSMEAGVDLEMMTTCYIHELKGLIEEGKLSENLLDEAVLRMLNLKNDLGLFEDPYRGLKNNDRTKDILTDESRGKARAAGVESAVLLENKSRLLPLAKEAKIALVGPLATSPDILGGWNVYGEEKDGINVETGLREVFETVEVVSTEYTELSEEDKVAVKAAVQNMDVVVLALGEKNEWGGEAGSLATIRLPEAQYQLAKFVQTLGKPVVITLFNGRPLEVKELAESSDALLELWFPGTEAGRVTADLLSGASNPSGKLSMSFPQTTGQIPVYYNHLRTGRPQTPENKGERYVSHYLDIPNEPFYPFGYGKSYSEFELKTSSLPKELNLGESLHVEVTIKNISDIAGKEVIQVYLQDVTASISRPVKELKAFEKVALQAGEEKTVTFELTSEAFSFYNHQLEKVQEPGLHRVFVGTSSEDVDVFEVEVGGYV,val_WT_idx011176,d-galactose +val_WT_idx003359,val,CC(C)C[C@H](N)C(O)=NCC(=O)O,MATLRVSSLFASSSSSLHSNPSVFTKYQSSPKWAFSFPVTPLCSKRSKRIVHCIAGDTLGLTRPNESDAPKISIGAKDTAVVQWQGDLLAIGATENDMARDENSKFKNPLLQQLDSELNGLLSAASSEEDFSGKSGQSVNLRFPGGRITLVGLGSSASSPTSYHSLGQAAAAAAKSSQARNIAVALASTDGLSAESKINSASAIATGVVLGSFEDNRFRSESKKSTLESLDILGLGTGPEIERKIKYAEHVCAGVILGRELVNAPANIVTPAVLAEEAKKIASTYSDVISVNILDAEQCKELKMGAYLAVAAAATENPPYFIHLCFKTPTKERKTKLALVGKGLTFDSGGYNLKVGAGSRIELMKNDMGGAAAVLGAAKALGEIRPSRVEVHFIVAACENMISAEGMRPGDIVTASNGKTIEVNNTDAEGRLTLADALIYACNQGVEKIIDLATLTGAIMVALGPSVAGAFTPNDDLAREVVEAAEASGEKLWRMPMEESYWESMKSGSGDMINTGPGNGGAITGALFLKQFVDEKVQWLHLDVAGPVWSDEKKNATGYGVSTLVEWVLRN,val_WT_idx003359,l-tryptophan +val_MD_idx005199,val,O=C(O)CCC(=O)C(=O)O,MSVSEANGTETIKPPMNGNPYGPNPSDFLSRVNNFSIIESTLREGEQFANAFFDTEKKIQIAKALDNFGVDYIELTSPVASEQSRQDCEAICKLGLKCKILTHIRCHMDDARVAVETGVDGVDVVIGTSQYLRKYSHGKDMTYIIDSATEVINFVKSKGIEVRFSSEDSFRSDLVDLLSLYKAVDKIGVNRVGIADTVGCATPRQVYDLIRTLRGVVSCDIECHFHNDTGMAIANAYCALEAGATHIDTSILGIGERNGITPLGALLARMYVTDREYITHKYKLNQLRELENLVADAVEVQIPFNNYITGMCAFTHKAGIHAKAILANPSTFEILKPEDFGMSRYVHVGSRLTGWNAIKSRAEQLNLHLTDAQAKELTVRIKKLADVRTLAMDDVDRVLREYHADLSDADRITKEASA,val_MD_idx005199,alpha-d-glucose 1-phosphate +val_WT_idx013759,val,O=C(/C=C/c1ccc(O)cc1)c1ccccc1O,MATPASITNVTVEFLQFPALVTPPASTKSYFLGGAGVRGLNIQEEFVKFTGIGVYLEDKAVSSLGAKWKGKSAAELLDSLDFYRDIIKGPFEKLIRGSKLRTLDGREYVRKVSENCVAHMESVGTYSEAEEKAIEEFRNAFKDQNFPPGSTVFYKQSPTGTLGLSFSKDETIPEHEHAVIDNKPLSEAVLETMIGEIPVSPALKESLATRFHQFFKELEANPNIEN,val_WT_idx013759,udp +val_WT_idx006998,val,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MNTRNPDKVVIVGGGTAGWMTASYLKKAFGERVSVTLVESGTIGTVGVGEATFSDIRHFFEFLDLREEEWMPACNATYKLAVRFQDWQRPGHHFYHPFEQMRSVDGFPLTDWWLQNGPTDRFDRDCFVMASLCDAGRSPRYLNGSLLQQEFDERAEEPAGLTMSEHQGKTQFPYAYHFEAALLAEFLSGYSKDRGVKHVVDEVLEVKLDDRGWISHVVTKEHGDIGGDLFVDCTGFRGVLLNQALGVPFVSYQDTLPNDSAVALQVPLDMEARGIPPYTRATAKEAGWIWTIPLIGRIGTGYVYAKDYCSPEEAERTLREFVGPEAADVEANHIRMRIGRSEQSWKNNCVAIGLSSGFVEPLESTGIFFIHHAIEQLVKHFPAGDWHPQLRAGYNSAVANVMDGVREFLVLHYLGAARNDTRYWKDTKTRAVPDALAERIERWKVQLPDSENVFPYYHGLPPYSYMAILLGTGAIGLRPSPALALADPAAAEKEFTAIRDRARFLVDTLPSQYEYFAAMGQRV,val_WT_idx006998,isomaltose +val_MD_idx005347,val,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2[nH]1,MSLVVFPFKHEHPEVLLHNVRVAAAHPRVHEVLCIGYERDQTYEAVERAAPEISRATGTPVSVRLQERLGTLRPGKGDGMNTALRYFLEETQWERIHFYDADITSFGPDWITKAEEAADFGYGLVRHYFPRASTAAMITWMITRTGFALLWPHTELSWIEQPLGGELLMRREVAAMLYEDERVRRRSDWGIDTLYTFVTVQQGVSIYECYIPEGKAHRLYGGLDDLRTMLVECFAAIQSLQHEVVGQPAIHRQEHPHRVPVHIAERVGYDVEATLHRLMQHWTPRQVELLELFTTPVREGLRTCQRRPAFNFMDEMAWAATYHVLLEHFQPGDPDWEELLFKLWTTRVLNYTMTVALRGYDYAQQYLYRMLGRYRYQAALENGRGHPVPPRAALSTA,val_MD_idx005347,s-adenosylmethioninamine +val_WT_idx001959,val,N#CC1=C(C#N)C(=O)C(Cl)=C(Cl)C1=O,MSSFLSKRFISTTQRAMSQLPKAKSLIYSSHDQDVSKILKVHTYQPKGSAESSILLKTLAFPINPSDINQLEGVYPSKPEKVLDYSTEKPSAIAGNKGLFEVVSLPSGVKNLKAGDRVIPLQANFGTWSTYRTCESENDLIKIEGVDLYTAATIAVNGCTAYQMVNDYIEWDPSGNDWLVQNAGTSSVSKIVTQIAKDKGIKTLSVVRDRDNFDEVAENLEKKYGATKVISESQNGEREFGNEVLPKILGPNAQVKLALNSVGGKSCTNIARKLSPNGLMLTYGGMSKQPVTLPTGLFIFNSIRSHGFWVTANSKRDPENKRKTVDAVVKLYRDGKIISPKEDIRTLEWDVNNLSDEGVLDLVNRGIATKGAKNMVVLKW,val_WT_idx001959,nadp+ +val_WT_idx005658,val,O=C[C@H](O)CS(=O)(=O)O,MAAIAFIGLGQMGSPMASNLLQQGHQLRVFDVNAEAVRHLVDKGATPAANPAQAAKDAEFIITMLPNGDLVRNVLFGENGVCEGLSTDALVIDMSTIHPLQTDKLIADMQAKGFSMMDVPVGRTSANAITGTLLLLAGGTAEQVERATPILMAMGSELINAGGPGMGIRVKLINNYMSIALNALSAEAAVLCEALNLPFDVAVKVMSGTAAGKGHFTTSWPNKVLSGDLSPAFMIDLAHKDLGIALDVANQLHVPMPLGAASREVYSQARAAGRGRQDWSAILEQVRVSAGMTAKVKM,val_WT_idx005658,atp +val_WT_idx009796,val,OC1OC[C@@H](O)[C@H](O)[C@@H]1O,MKCLVVGHVVRDIVKKGNKVLERLGGGAYYSALALSRFCDVEILTSFSNLPEEWIKELESMAKLQVVPSETTTTYELTYLDGNRRRLKLLERASPIEELPDGEYDVLLMNPVAREVPPALVTSALKKFPFVAVDIQGFIRSSSPGEIQYQPIDGSFLKGVKILHADLGEYQYLQGFSPEFVDVLLLSNGPEPGKAFLHGREYTFEPVHVGVDESTGAGDVFLGAFTGFYSQCPFVQALKRAAAFTALFLKNRSVDFSMDDVNELAMKVEVKRV,val_WT_idx009796,menadione +val_MD_idx002253,val,N[C@H](CC(=O)O)C(=O)O,MKTIGILGGMGPLATAELFRRIVIKTPAKRDQEHPKVIIFNNPQIPDRTAYILGKGEDPRPQLIWTAKRLEECGADFIIMPCNTAHAFVEDIRKAIKIPIISMIEETAKKVKELGFKKAGLLATTGTIVSGVYEKEFSKYGVEIMTPTEDEQKDVMRGIYEGVKAGNLKLGRELLLKTAKILEERGAECIIAGATEVSVVLKQDDLKVPLIDPMDVIAEVAVKVALEK,val_MD_idx002253,d-apionate +val_WT_idx005586,val,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MKSHIGLIGLAVMGQNLALNIARKGYKVSVYNRTAQRTEEFVKNRVTNEEIEPHYDIESFVKSLERPRKIILMVKAGKPVDDTISQLLPHLEPGDLIIDGGNSHYMDTERRFKELSEKGILFLGMGVSGGEYGALHGPSLMPGGSREAYNLVEEILLEIAAKTEDGPCCTYVGERSAGHFVKMVHNGIEYAIMQAIAEVYHIMRDVLSLSSEEMSSIFEEWNRGELSSFLVEITYKILRKKDEETGKPMVDVILDKAEQKGTGKWTSQAALDLGIPTPSINLAVVERVISHFKDIRTRLSKLYNKRRSATQGSEEFLRDLRNSLFFAMFMAFSQGMWLIAEASKEFGYGVSLSEVLRIWKGGCIIRAKLIDTLRRYISNENAYLLENEEVMNLLKGKIDSLKNILKASIENEIPVPVLSSSYNYFMSLTEERLPANLIQAQRDFFGAHTFERVDREGVFHINWEEGEIG,val_WT_idx005586,d-glucose +val_WT_idx009189,val,CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O,MDNTLKHLAIIMDGNGRWAKLKNKARAYGHKKGVKTLKDITIWCANHKLECLTLYAFSTENWKRPKSEVDFLMKMLKKYLKDERSTYLNNNIRFRAIGDLEGFSKELRDTILQLENDTRHFKDFTQVLALNYGSKNELSRAFKSLLESPPSHINLLESLENEISNRLDTHDLPEVDLLLRTGGEMRLSNFLLWQSSYAELFFTPILWPDFTPKDLENIISDFYKRVRKFGELKC,val_WT_idx009189,"cis,cis-muconate" +val_WT_idx002591,val,O=C([O-])C(=O)[C@@H](O)[C@H](O)[C@H](O)CO,MSTDLDVVTLGEAMLMLVAGEAGPLEGAQTFHKRTAGAETNVAIGLSRLGLKVGWASRLGDDSMARYLLGEMQREGVDCSQVVCEPGERTGFQFKGRVDDGSDPPVEYHRRGSAASRMNPEHLDGRWLRRSRHLHVTGVFPALAAGTQAATRQAIATMQAAGRTISFDPNLRPTLWASPELMRETLNDLAQQCDWVLPGIEEGRFLTGHAEPERIAAFYRARGARLVVVKLGADGAYFDGEAGTGHVEAFSVEHVVDTVGAGDGFAVGVISALLEGRPVRDAVRRGAWIGARAVQVRGDTEGLPTHAQLAAASL,val_WT_idx002591,d-galactose +val_WT_idx013104,val,CC(C)=CCC/C(C)=C/COP(=O)(O)OP(=O)(O)O,MASMCAFASPCLVSNSSIVRKSIFLNRNTKKNVPSEKRVLYSSPHSELTDVATVSPTIRRSAGYPPSLWPYERIQAINSIYTGEKYASRLETLKEEVRNMIYKENEKAENPLSTLNLVDDLQRLGIWYHFVDDINNVLDNVYNKYYKSPEKWNTLDLNLKALGFRLLRHNGYHITQDIFEDIQDETRIMGHTIEDTLGLLNLYEASYHSFEDENILDEARAFTKKYLQGSLGKIDDQYLSSLTSRALDMPLHWRIARVETIWFMEAYEKRSGMNPTVLDLAKLDFNMVQAVHQEDLKYASRWWRTTKWDDKLSFARDRLVENYMWTIGNSYRPQFTLLRRILTKVFAIITTVDDVYDVHGTLDELERFTDVISRWNIYAIEELPDYMKICFLGFYNSVNDMAYTTLTDTGFFILPYLQKAWEDLCKAYLVEARWYHTKYMPTFKEYLDIAEVSISVPLMLTHISFVMNVCSTEEVIQSMDKIKNLIRYSSQILRLADDLGTSSDEMARGDTPKSIQCYMHETGATEEEARAHVRSLIIKVWQKLNKERAGLKTTYLKEFGECAANFGRMAQFMYQVADGHGHNIDLTEAYVLSLVVNPIQGV,val_WT_idx013104,benzoic acid +val_WT_idx004054,val,O=Cc1cccc(C=O)c1,MVSAHFILIHTICHGAWLWYKLIPLLQSAGHNATAIDLVASGIDPRQLEQIGTWEQYSEPLFTLIESIPEGKKVILVGESGGGINIALAAEKYPEKVSALVFHNALMPDIDHSPAFVYKKFSEVFTDWKDSIFSNYTYGNDTVTAVELGDRTLAENIFSNSPIEDVELAKHLVRKGSFFEQDLDTLPNFTSEGYGSIRRVYVYGEEDQIFSRDFQLWQINNYKPDKVYCVPSADHKIQISKVNELAQILQEVANSASDLLAVA,val_WT_idx004054,nadph +val_WT_idx001089,val,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MSGARLSRRRFMKMGAIGAGGLLLACCGTCCGVARLADRFFDVGLTGTRLQSRIPLPREFENPLPIPPVLRPVRRDSDTDYYRVVQMPASVEILPGSRTEIWGYNGMFPGPTIRATSGRKVVVTHQNRLPIPTVVHLHGGKTPPEHDGYPTDLVLPSGQSHIHQLEGHSLRVIGHGEYSYEYPNQQPAATLWYHDHRMDFTGPQVYRGLAGFYLLTDDQERSLPLPSEDRDIPLMICDRSFDEDGSLMYPSVDPSLMGQPGVVNEYMDGVLGDVILVNGVPWPYMNVSRVRYRFRVLNASNARRYRLVLDPPPPEGYSFTQIGSDVGLLESPVRLHKLEIAPAERYDLIVDFSAYQSGDVITLRNELGNGKTALVMQFRVSGKADEYSQIPSRLSEIERLAASDALVRRRFVFARGVARNSSHTSVAPVAMWTINGQPFDPMRIDADVELGATEIWRITTNVHHPVHLHLAHFQVLSRNGGPPGPYDAGWKDTVDMGQGDTVEILARFDGYKGKYVFHCHNLEHEDMAMMGNIRVS,val_WT_idx001089,sinapoyl aldehyde +val_MD_idx003215,val,OC[C@@H](O)C(O)[C@@H](O)CO,MSKKFNGKVCLVTGAGGNIGLATALRLAEEGTAIALLSRNREALEKAEASVREKGVEARSYVCDVTSEEAVIGTVDSVVRDFGKIDFLFNNAGYQGAFAPVQDYPSDDFARVLTINVTGAFHVLKAVSRQMITQNYGRIVNTASMAGVKGPPNMAAYGTSKGAIIALTETAALDLAPYNIRVNAISPGYMGPGFMWERQVELQAKVGSQYFSTDPKVVAQQMIGSVPMRRYGDINEIPGVVAFLLGDDSSFMTGVNLPIAGG,val_MD_idx003215,h2o2 +val_WT_idx005669,val,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MKIAIAGAGAMGGRFGSMLSTTENPVTFIDLWAQHVQAINAHGLLVHTDHGDERVHVPAYLPQDVHGSFDLIVLFTKAMGIAPMLTALKPVITPQTHILVLGNGIGNIETISRFVPKDQIIAGVTVWSAALNGPGEITMKGDGGVTLEALGSNEAPFFKQVVQVLQDAGLKPTASHDVLAAIWRKAALNSVLNTYCTILDCNIGEFGQLPDHDAMIDGVLSEFSQIAAKQHVHFDAADTKQLIVAQFPDGKNGLHYPSMHQDMAKGRKTEIDFLNGYIAKVGAREHIATPINAMLTALVHSKEKLNELQSSREKVATPV,val_WT_idx005669,d-glucose +val_WT_idx006911,val,CCCCCCCCCCCCCCCC(=O)O,MEALNSILTGYAVAALSVYALWFYFLSRRLTGPKVLPFVGSLPYLIANRSRIHDWIADNLRATGGTYQTCTMVIPFVAKAQGFYTVTCHPKNVEHILKTRFDNYPKGPMWRAAFHDLLGQGIFNSDGDTWLMQRKTAALEFTTRTLRQAMARWVNGTIKNRLWLILDRAVQNNKPVDLQDLFLRLTFDNICGLTFGKDPETLSLDLPDNPFSVAFDTATEATLKRLLYTGFLWRIQKAMGIGSEDKLKKSLEVVETYMNDAIDARKNSPSDDLLSRFLKKRDVNGNVLPTDVLQRIALNFVLAGRDTSSVALSWFFWLVMNNREVETKIVNELSMVLKETRGNDQEKWTEEPLEFDEADRLVYLKAALAETLRLYPSVPQDFKYVVDDDVLPDGTFVPRGSTVTYSIYSIGRMKTIWGEDCLEFRPERWLTADGERFETPKDGYKFVAFNAGPRTCLGKDLAYNQMKSVASAVLLRYRVFPVPGHRVEQKMSLTLFMKNGLRVYLQPRGEVLA,val_WT_idx006911,cellobiose +val_WT_idx000775,val,O=C(O)CC(C(=O)O)C(O)C(=O)O,MAGPAWISKVSRLLGAFHNPKQVTRGFTGGVQTVTLIPGDGIGPEISAAVMKIFDAAKAPIQWEERNVTAIQGPGGKWMIPSEAKESMDKNKMGLKGPLKTPIAAGHPSMNLLLRKTFDLYANVRPCVSIEGYKTPYTDVNIVTIRENTEGEYSGIEHVIVDGVVQSIKLITEGASKRIAEFAFEYARNNHRSNVTAVHKANIMRMSDGLFLQKCREVAESCKDIKFNEMYLDTVCLNMVQDPSQFDVLVMPNLYGDILSDLCAGLIGGLGVTPSGNIGANGVAIFESVHGTAPDIAGKDMANPTALLLSAVMMLRHMGLFDHAARIEAACFATIKDGKSLTKDLGGNAKCSDFTEEICRRVKDLD,val_WT_idx000775,nad+ +val_WT_idx000801,val,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGRHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL,val_WT_idx000801,nadp+ +val_MD_idx004486,val,NCC(=O)O,MKRHYEAVVIGGGIIGSAIAYYLAKENKNTALFESGTMGGRTTSAAAGMLGAHAECEERDAFFDFAMHSQRLYKGLGEELYALSGVDIRQHNGGMFKLAFSEEDVLQLRQMDDLDSVSWYSKEEVLEKEPYASGDIFGASFIQDDVHVEPYFVCKAYVKAAKMLGAEIFEHTPVLHVERDGEALFIKTPSGDVWANHVVVASGVWSGMFFKQLGLNNAFLPVKGECLSVWNDDIPLTKTLYHDKCYIVPRKSGRLVVGATMKPGDWSETPDLGGLESVMKKAKTMLPAIQNMKVDRFWAGLRPGTKDGKPYIGRHPEDSRILFAAGHFRNGILLAPATGALISDLIMNKEVNQDWLHAFRIDRKEAVQI,val_MD_idx004486,nadh +val_WT_idx004318,val,O=C(O)[C@H]1NCC[C@@H]1O,MRSTKVIHIVGCHAEGEVGDVIVGGVAPPPGETVWEQSRFIANDETLRNFVLNKPRGGVFRHVNLLVPPKDPRAQMGFIIMEPADTPPMSGSNSICVSTVLLDSGIIAMQEPVTHMVLEAPGGIIEVEAECRNGKAERISVRNVPSFADRLDAPLDVTGLGTIMVDTAYGGDSFVIVDAAQIGMKIEPGQARELAEIGVKITKAANEQLGFRHPERDWRHISFCQITEPVTREGDVLTGVNTVAIRPAKFDRSPTGTGCSARMAVLHAKGQMKAGERFIGKSVLGTEFHCRLDKVLELGGKPAISPIISGRAWVTGTSQLMLDPSDPFPHGYRLSDTWPRDE,val_WT_idx004318,nadp+ +val_MD_idx001605,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,MDQIRLTHLRQLEAESIHIIREVAAEFSNPVMLYSIGKASSVMLHLARKAFYPGTLPFPLLHVDTGWKFREMYEFRDRTAKAYGCELLVHKNPEGVAMGINPFVHGSAKHTDIMKTEGLKQALNKYGFDAAFGGARRDEEKSRAKERIYSFRDRFHRWDPKNQRPELWHNYNGQINKGESIRVFPLSNWTEQDIWQYIWLENIDIVPLYLAAERPVLERDGMLMMIDDNRIDLQPGEVIKKRMVRFRTLGCWPLTGAVESNAQTLPEIIEEMLVSTTSERQGRVIDRDQAGSMELKKRQGYF,val_MD_idx001605,l-lactate +val_WT_idx005562,val,COc1cc(/C=C/COC(C)=O)ccc1O,MEENGMKSKILIFGGTGYIGNHMVKGSLKLGHPTYVFTRPNSSKTTLLDEFQSLGAIIVKGELDEHEKLVELMKKVDVVISALAFPQILDQFKILEAIKVAGNIKRFLPSDFGVEEDRINALPPFEALIERKRMIRRAIEEANIPYTYVSANCFASYFINYLLRPYDPKDEITVYGTGEAKFAMNYEQDIGLYTIKVATDPRALNRVVIYRPSTNIITQLELISRWEKKIGKKFKKIHVPEEEIVALTKELPEPENIPIAILHCLFIDGATMSYDFKENDVEASTLYPELKFTTIDELLDIFVHDPPPPASAAF,val_WT_idx005562,nh3 +val_WT_idx006592,val,O=C(O)Cc1cc(O)ccc1O,MNRDTSPDLHYLSGFGNEFASEALPGALPVGQNSPQKAPYGLYAELLSGTAFTMARSELRRTWLYRIRPSALHPRFERLARQPLGGPLGGINPNRLRWSPQPIPAEPTDFIEGWLPMAANAGAEKPAGVSIYIYRANRSMERVFFNADGELLLVPEQGRLRIATELGVMEVEPLEIAVIPRGMKFRVELLDGQARGYIAENHGAPLRLPDLGPIGSNGLANPRDFLTPVAHYEEAEGPVQLVQKFLGEHWACELQHSPLDVVAWHGSNVPYKYDLRRFNTIGTVSFDHPDPSIFTVLTSPTSVHGMANMDFVIFPPRWMVAENTFRPPWFHRNLMNEFMGLINGAYDAKAEGFLPGGASLHGVMSAHGPDAETCEKAIAADLAPHKIDNTMAFMFETSQVLRPSLQALECPQLQADYDSCWATLPSTFNPNRR,val_WT_idx006592,trans-cypermethrin +val_MD_idx000855,val,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPGRKHIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNSHSYCFEILERR,val_MD_idx000855,nadph +val_WT_idx009942,val,N=C(N)NCCS(=O)(=O)O,MQVEPLKSLQQKIVNDEANRSFTKKHLTNRIVDLYADKKTSFGGSLAQCVSHNARNPRCILPRACDLDAYEAFREFFDAVIIDYHKVKGDKITHPKSDFGDLKSLNFKDLNADGNMVVSTRVRLGRTVAGYGFCPTISNEQRLELEKKISTALKDLSGEFKGTYYPLTGMKEEDRKKLVEKHFLFRDDDSVLRDAGGYIDWPNGRGIFINEKENFLVWVNEEDHIRVISMQKGGDLIAVYKRLANAISELGKSLTFATNDRFGFITFCPSNLGTTLRASVHARVPYLSALPNFEQICEKYNIQARGTHGEHTASVGGVYDLSNKRRLGLTEIEAVTEMYNGVQALLDLEKQLAAYNKDAPAGVMPVEPLTYLSHLLEAADPVKNYTRKHLTPEIIKKYDGVRTTHGATLAHMVRNGAYNPHSICPRTGEAECYTKFVDYLDAVILDYHGVSDPAFKHPPPTFGDLNNLPFGDVDPEGKFVVSTRVRVGRSVDGFLFSTIMSKQDRLDLETKVSTALKSLTGDHAGSYYPLANMSEATRKQLVEDHFLFKNDDPVLRDAGGYRDWPHGRGIFHNANKTFLVWLCEEDHMRIISMQKGGDLAAVYKRLIQGIQAIEKTLPFAHSDKYGYITCCPSNLGTTMRASVLLKIPKLSAQKAKLDEVCAKYRLQARGLHGEHTESPEGIHDISNKRRLGLTELEAAKEMADGVAQMIAIEKSLP,val_WT_idx009942,3-methylcyclohexanone +val_WT_idx013744,val,CC(/C=C\C(=O)[O-])=C/C(=O)[O-],MSQGFVIGRVLAQRLDIPFSQPIRMSFGTLDRLNLLLVRLIDENGIEGVGEATVMGGPYWGGESIEAVEAAVVKYLGPQLIGQRFRGLEEFSYRLSKTVKGNAAARSALEMAAFDLVGKQLGVSASALLGGRCRDRLQVAWTLSTGSEGGDIAEGERAIQARGHTRFKLKFGSGDPDAELLRVAGIAEAFRGRASIILDINQGWDLGTALRYFPVLEEAGVECIEQPLAALDLHGAARLKASTSMEIIADEVLTDLRSAFEVATANAASAVSLKPNRDGGMLAAKRVATVASASGLKIYGGTALESSLGTAASALIYASLPSLQLGTELFGPLRLQADIVKAPLLPIDGHLDVPTGEGLGVVLDEDLIRSLSVDVLH,val_WT_idx013744,n-acetyl-d-glucosamine +val_WT_idx008549,val,N=C(O)CCC(N=C(O)OCc1ccccc1)C(O)=NCC(=O)O,MRIRRRALVFATMSAVLCTAGFMPSAGEAAADNGAGEETKSYAETYRLTADDVANINALNESAPAASSAGPSFRAPDSDDRVTPPAEPLDRMPDPYRPSYGRAETVVNNYIRKWQQVYSHRDGRKQQMTEEQREWLSYGCVGVTWVNSGQYPTNRLAFASFDEDRFKNELKNGRPRSGETRAEFEGRVAKESFDEEKGFQRAREVASVMNRALENAHDESAYLDNLKKELANGNDALRNEDARSPFYSALRNTPSFKERNGGNHDPSRMKAVIYSKHFWSGQDRSSSADKRKYGDPDAFRPAPGTGLVDMSRDRNIPRSPTSPGEGFVNFDYGWFGAQTEADADKTVWTHGNHYHAPNGSLGAMHVYESKFRNWSEGYSDFDRGAYVITFIPKSWNTAPDKVKQGWP,val_WT_idx008549,l-homocysteine +val_MD_idx006982,val,OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,MSVAYNPQTKQFHLRAGKASYVMQLFRSGYLAHVYWGKAVRDVRGARAFPRLDRAFSPNPDPSDRTFSLDTLLQEYPAYGNTDFRAPAYQVQLENGSTVTDLRYKTHRIYKGKPRLNGLPATYVEHEQEAETLEIVLGDALIGLEVTLQYTAYEKWNVITRSARFENKGGERLKLLRALSMSVDFPTADYDWIHLPGAWGRERWIERRPLVTGVQAAESRRGASSHQQNPFIALVAKNADEHQGEVYGFSFVYSGNFLAQIEVDQFGTARVSMGINPFDFTWLLQPGESFQTPEVVMVYSDQGLNGMSQTYHELYRTRLARGAFRDRERPILINNFEATYFDFNEEKIVNIARTAAELGIELVVLDDGWFGERDDDRRSLGDWIVNRRKLPNGLDGLAKQVNELGLQFGLWVEPEMVSPNSELYRKHPDWCLHVPNRPRSEGRNQLVLDYSREDVCDYIIETISNVLASAPITYVKWDMNRHMTEIGSSALPPERQRETAHRYMLGLYRVMDEITSRFPHILFESCSGGGGRFDPGMLYYMPQTWTSDNTDAVSRLKIQYGTSLVYPISAMGAHVSAVPNHQVGRVASLKTRGHVAMSGNFGYELDITKLTETEKQMMKQQVAFYKDVRRLVQFGTFYRLLSPFEGNEAAWMFVSADRSEALVAYFRVLAEANAPLSYLRLKGLDSNQDYEIEGLGVYGGDELMYAGVALPYRSSDFISMMWRLKAVQQ,val_MD_idx006982,sucrose +val_MD_idx007069,val,O=[N+]([O-])c1ccc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)cc1,MNVASRVVVNADRVKGTINRNIYGHFSEHLGRCIYEGLWVGEDSPIPNTNGIRNDVLEALKQMKIPVLHWPGGCFADEYHWKDGVGPREKRKRMVNTHWGGVIENNHFGTHEFMMLCELLGCEPYISGNVGSGTVQEMSEWVEYITFDGESPMANWRRENGREKPWRIKYWGVGNENWGCGGNMRAEYYADLYRQFQTYLRNYGDNKLHKIACGANTADYHWTEVLMKQAAPFMHGLSLHYYTVPGPWEKKGPATGFTTDEWWVTLKKALFMDRLVTKHSAIMDVYDPDKRIDLIVDEWGTWYDVEPGTNPGFLYQQNSIRDALVAGATLHIFHRHCDRVRMANIAQLVNVLQSVILTEGERMLLTPTYHVFNMFKVHQDAELLDTWESVERTGPEGELPKVSVSASRAADGKIHISLCNLDFETGASVDIELRGLNGGVSATGTTLTSGRIDGHNTFDEPERVKPAPFRDFKLEGGHLNASLPPMSVTVLELTAG,val_MD_idx007069,s-adenosyl-l-homocysteine +val_MD_idx007630,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H]2OP(=O)(O)O[C@H]21,MDDKPNPEALSDSSERLFSFGVIADVQFADLEDGFNYQGTRRRYYRHSLLHLQGAIEDWNNESSMPCCVLQLGDIIDGYNAQYNASKKSLELVMDMFKRLKVPVHHTWGNHEFYNFSREYLTHSKLNTKFLEDQIVHHPETMPSEDYYAYHFVPFPKFRFILLDAYDLSVLGVDQSSPKYEQCMKILREHNPNTELNSPQGLSEPQFVQFNGGFSQEQLNWLNEVLTFSDTNQEKVVIVSHLPIYPDASDNVCLAWNYRDALAVIWSHECVVCFFAGHTHDGGYSEDPFGVYHVNLEGVIETAPDSQAFGTVHVYPDKMMLKGRGRVPDRIMNYKKERAFHC,val_MD_idx007630,cephalexin +val_WT_idx010679,val,CCCCC/C=C\C/C=C\CCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MSANFTDKNGRQSKGVLLLRTLAMPSDTNANGDIFGGWIMSQMDMGGAILAKEIAHGRVVTVAVESMNFIKPISVGDVVCCYGQCLKVGRSSIKIKVEVWVKKVASEPIGERYCVTDAVFTFVAVDNNGRSRTIPRENNQELEKALALISEQPL,val_WT_idx010679,methyl benzoylformate +val_MD_idx002687,val,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRDGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY,val_MD_idx002687,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +val_MD_idx003553,val,O=C(O)C(=O)Cc1ccc(O)cc1,MTTYSDKGAKPERGRFLHFHSVTFWVGNAKQAASFYCSKMGFEPLAYRGLETGSREVVSHVIKQGKIVFVLSSALNPWNKEMGDHLVKHGDGVKDIAFEVEDCDYIVQKARERGAKIMREPWVEQDKFGKVKFAVLQTYGDTTHTLVEKMNYIGQFLPGYEAPAFMDPLLPKLPKCSLEMIDHIVGNQPDQEMVSASEWYLKNLQFHRFWSVDDTQVHTEYSSLRSIVVANYEESIKMPINEPAPGKKKSQIQEYVDYNGGAGVQHIALKTEDIITAIRHLRERGLEFLSVPSTYYKQLREKLKTAKIKVKENIDALEELKILVDYDEKGYLLQIFTKPVQDRPTLFLEVIQRHNHQGFGAGNFNSLFKAFEEEQNLRGLTNMETNGVVPGM,val_MD_idx003553,l-kynurenine +val_MD_idx005728,val,CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O,MFPIKKRKAIKNNNINAAQIPKHIAIIMDGNRRWAKQKKMPRIKGHYEGMQTVKKITRYASDLGVKYLTLYAFSTENWSRPKDEVNYLMKLPGDFLNTFLPELIEKNVKVETIGFIDDLPDHTKKAVLEAKEKTKHNTGLTLVFALNYGGRKEIISAVQLIAERYKSGEISLDEISETHFNEYLFTANMPDPELLIRTSGEERLSNFLIWQCSYSEFVFIDEFWPDFNEESLAQCISIYQNRHRRFGGL,val_MD_idx005728,thymidine +val_WT_idx013420,val,O=C(O)[C@@H]1CCCN1,MKFSRSIQAIDSHTAGEATRIVVGGIPNIKGNSMPEKKEYLEENLDYLRTAIMLEPRGHNDMFGSVMTQPCCPDADFGIIFMDGGGYLNMCGHGTIGAMTAAIETGVVPAVEPVTHVVMEAPAGIIRGDVTVVDGKAKEVSFLNVPAFLYKEGVEVDLPGVGTVKFDISFGGSFFAIIHASQLGLKIEPQNAGKLTELAMKLRDIINEKIEIQHPTLAHIKTVDLVEIYDEPTHPEATYKNVVIFGQGQVDRSPCGTGTSAKLATLHAKGELKVGEKFVYESILGTLFKGEIVEETKVADFNAVVPKITGSAYITGFNHFVIDEEDPLKHGFILK,val_WT_idx013420,glycine +val_WT_idx011662,val,CSCC[C@H](N=CO)C(=O)O,MTSKGPEEEHPSVTLFRQYLRIRTVQPKPDYGAAVAFFEETARQLGLGCQKVEVAPGYVVTVLTWPGTNPTLSSILLNSHTDVVPVFKEHWSHDPFEAFKDSEGYIYARGAQDMKCVSIQYLEAVRRLKVEGHRFPRTIHMTFVPDEEVGGHQGMELFVQRPEFHALRAGFALDEGIANPTDAFTVFYSERSPWWVRVTSTGRPGHASRFMEDTAAEKLHKVVNSILAFREKEWQRLQSNPHLKEGSVTSVNLTKLEGGVAYNVIPATMSASFDFRVAPDVDFKAFEEQLQSWCQAAGEGVTLEFAQKWMHPQVTPTDDSNPWWAAFSRVCKDMNLTLEPEIMPAATDNRYIRAVGVPALGFSPMNRTPVLLHDHDERLHEAVFLRGVDIYTRLLPALASVPALPSDS,val_WT_idx011662,nadph +val_WT_idx000094,val,OCc1ccccc1,MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAVGICGTDDHVVSGTMVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLAIPQCGKCRICKNPESNYCLKNDVSNPQGTLQDGTSRFTCRRKPIHHFLGISTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAIMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSMNPMLLLTGRTWKGAILGGFKSKECVPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTILMF,val_WT_idx000094,12-hydroxydodecanoic acid +val_WT_idx013601,val,OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O,MLKKSKVKEIQEKVYEALKKANIAITPEEKENIEVADFGLGDLENTGLQLLVYVNTDRYCAKELVLFPGQTCPEHRHPPVNGKPGKQETFRCRYGKVYLYVEGEKTENPHCRPPKGSEQYYTVWHEIELNPGEQYTIEPNTLHWFQAGEEGAIVSEFSSHSDDESDIFTDPRIKRIPEIED,val_WT_idx013601,shikimate +val_WT_idx013717,val,C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O,MPKFMAPSWAPILNHTSSLRLQPLPPSAVSMDSSRLENERLDLSKTLTLDSIRESLIRQEDSIIYNLIERAQYSYNAPTYDPESFQLPGFNGSLVEYMLKETEVLHSKVGRYKSPDEQPFFPNDLPEPLLPPLNYPQVLHPAAASININDTIWKMYYDELLPRFAAEGDDGNYGSAALCDALSLQALSKRIHYGKFVAEAKFRDSPQEYTPAIRAQDKDALMKILTFEAVEAMVLRRVEQKAMVFGQEVSLDGKGSEAVYKIKPSVVARLYGEWVMPLTKQVQVEYLLRRLD,val_WT_idx013717,lactose +val_WT_idx012663,val,O=C=O,MSPQTETKASVGFQAGVKDYKLTYYTPEYETKDTDILAAFRVTPQPGVPPEEAGAAVAAESSTGTWTTVWTDGLTSLDRYKGRCYHIEPVAGEDNQWICYVAYPLDLFEEGSVTNMFTSIVGNVFGFKALRALRLEDLRIPVAYSKTFQGPPHGIQVERDKLNKYGRPLLGCTIKPKLGLSAKNYGRACYECLRGGLDFTKDDENVNSQPFMRWRDRFVFCAEALYKAQAETGEIKGHYLNATAGTCEEMIKRAVFARELGVPIVMHDYITGGFTANTSLAHYCRDNGLLLHIHRAMHAVIDRQKNHGMHFRVLAKALRMSGGDHIHSGTVVGKLEGEREMTLGFVDLLRDDFIEKDRARGIFFTQDWASMPGVIPVASGGIHVWHMPALTEIFGDDSVLQFGGGTLGHPWGNAPGAAANRVALEACVQARNEGRDLAREGNEIIRAACKWSPELAAACEVWK,val_WT_idx012663,d-alanine +val_WT_idx009667,val,O=C1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O,MTALTLAPCDLVVADLGGTTLRVGRITAGTSEVHDVKRVPTNGLGRYGALAPQELQDRVMEQLTREIAAHLTRPGQAPAQAVAVSFAGPMTADGVVLAGPTLWGGPAAPLPVADVLTQRLGLPVVAANDVTAAAWRYAAAEPEPFCLTTVSSGIGNKVFRHGEIVIDQLGYGGEIGHWLVDHAEDAAPCECGGRGHLGAIASGRGALFAVRAAAAADASAFARSALAGPSGGVPEAITNEAFAAAARAGDTFARESLRRSLRPLASAVSLLFTAIGVRRYLFVGGFALALGDTFLTLLGDELVRVGCFGLDEYATRAMLALGEDDDDHCLIGIGQLAAARLGAPRAVEVTA,val_WT_idx009667,d-sorbitol +val_WT_idx008456,val,NCC[C@H](O)C(O)=N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)[C@H]1O,MNIKPASEASLKDWLELRNKLWSDSEASHLQEMHQLLAEKYALQLLAYSDHQAIAMLEASIRFEYVNGTETSPVGFLEGIYVLPAHRRSGVATMLIRQAEVWAKQFSCTEFASDAALDNVISHAMHRSLGFQETEKVVYFSKKID,val_WT_idx008456,2-phospho-d-glycerate +val_WT_idx006564,val,Cc1ccc(O)c(O)c1,MSIRSLGYMGFAVSDVAAWRSFLTQKLGLMEAGTTDNGDLFRIDSRAWRIAVQQGEVDDLAFAGYEVADAAGLAQMADKLKQAGIAVTTGDASLARRRGVTGLITFADPFGLPLEIYYGASEVFEKPFLPGAAVSGFLTGEQGLGHFVRCVPDSDKALAFYTDVLGFQLSDVIDMKMGPDVTVPAYFLHCNERHHTLAIAAFPLPKRIHHFMLEVASLDDVGFAFDRVDADGLITSTLGRHTNDHMVSFYASTPSGVEVEYGWSARTVDRSWVVVRHDSPSMWGHKSVRDKAAARNKA,val_WT_idx006564,propionylthiocholine +val_WT_idx011028,val,O[C@@H]1[C@@H](O)[C@H](OCCc2ccccc2)O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O,MMAAKGSVVVGVLAIVAYALVVSEVAIAAQISSFNRTSFPDGFVFGAASSAYQFEGAAKEGGKGPNIWDTFTHEFPGKISNGSTGDVADDFYHRYKEDVKVLKFIGLDGFRMSISWARVLPRGKLSGGVNKEGIAFYNNVINDLLSKGIQPFITIFHWDLPQALEDEYGGFLSPHIVNDFRDFAELCFKEFGDRVKHWITMNEPWSYSYGGYDAGLLAPGRCSAFMAFCPKGNSGTEPYIVTHNLLLSHAAAVKLYKEKYQAYQKGQIGITLVTYWMIPYSNSKADKDAAQRALDFMYGWFIEPLSFGEYPKSMRRLVGKRLPRFTKEQAMLVKGSFDFLGLNYYIANYVLNVPTSNSVNLSYTTDSLSNQTAFRNGVAIGRPTGVPAFFMYPKGLKDLLVYTKEKYNDPVIYITENGMGDNNNVTTEEGIKDPQRVYFYNQHLLSLKNAIAAGVKVKGYFTWAFLDNFEWLSGYTQRFGIVYVDFKDGLKRYPKHSALWFKKFLLK,val_WT_idx011028,5-hydroxymethylfurfural +val_WT_idx006532,val,Cc1cccc(O)c1O,MKKGVMRPGHIQLRVLNLESALAHYRDLLGLIEVDRDDFGRAYLKAWTEVDKFSLVLREADEPGMDFMGFKVVDEDALRQLERDLTAYGCAVEQLPAGELNSCGRRVRFQAPSGHHFELYADKEYTGKWGVNEVNPEAWPRDLKGMAAVRFDHALMYGDELPATYDLFTKVLGFYLAEQVLDENGTRVAQFLSLSTKAHDVAFIHHPEKGRLHHVSFHLETWEDLLRAADLISMTDTSIDIGPTRHGLTHGKTIYFFDPSGNRNEVFCGGDYNYPDHKPVTWTTDQLGKAIFYHDRILNERFMTVLT,val_WT_idx006532,benzyl d-glucuronate +val_WT_idx010823,val,O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,MDTHKVFVNRIINMRKIKLIGLDMDHTLIRYNSKNFESLVYDLVKERLAESFHYPEEIKKFKFNFDDAIRGLVIDSKNGNILKLSRYGAIRLSYHGTKQISFSDQKKIYRSIYVDLGDPNYMAIDTSFSIAFCILYGQLVDLKDTNPDKMPSYQAIAQDVQYCVDKVHSDGTLKNIIIKNLKKYVIREKEVVEGLKHFIRYGKKIFILTNSEYSYSKLLLDYALSPFLDKGEHWQGLFEFVITLANKPRFFYDNLRFLSVNPENGTMTNVHGPIVPGVYQGGNAKKFTEDLGVGGDEILYIGDHIYGDILRLKKDCNWRTALVVEELGEEIASQIRALPIEKKIGEAMAIKKELEQKYVDLCTRSIDESSQQYDQEIHDLQLQISTVDLQISRLLQEQNSFYNPKWERVFRAGAEESYFAYQVDRFACIYMEKLSDLLEHSPMTYFRANRRLLAHDIDI,val_WT_idx010823,3-(2'-methylthio)ethylmalate +val_MD_idx002150,val,O=P(O)(O)OC[C@@H](O)[C@@H](O)c1c[nH]c2ccccc12,MERYESLFAQLKERKEGAFVPFVTLGDPGIEQSLKIIDTLIEAGADALELGIPFSDPLADGPTIQNATLRAFAAGVTPAQCFEMLALIRQKHPTIPIGLLMYANLVFNKGINEFYAQCEKVGVDSVLVADVPVEESAPFRQAALRHNVAPIFICPPNADDDLLRQIASYGRGYTYLLSRAGVTGAENRAALPLNHLVAKLKEYNAAPPLQGFGISAPDQVKAAIDAGAAGAISGSAIVKIIEQHINEPEKMLAALKVFVQPMKAATRS,val_MD_idx002150,isocitrate +val_MD_idx001949,val,CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MNCKNMDTSYEIINYLTKDELDIDLSCMDKKERYKIWKRLPKCELHCHLDVCFSVDFFLNVIRKYNIQPNMSDEEIIDYYLFSKPGKSLDEFVEKALRLTDIYIDYTVVEDLAKHAVFNKYKEGVVLMEFRYSPSFMSFKHNLDKDLIHEAIVKGLNEAVALLEYKIQVGLLCTGAGGLSHERMKEAAEFCIKHKKDFVGYDHAGHEVDLKPFKDIFDNIREEGISLSVHAGEDVSIPNLNSLYTAINLLHVKRIGHGIRVSESQELIDLVKEKDILLEVCPISNVLLNNVKSMDTHPIRMLYDAGVKVSVNSDDPGMFLTNITDNYEELYTHLNFTLADFMKMNLWAVQKSFVDPDIKNKIISKYF,val_MD_idx001949,nadp+ +val_WT_idx009768,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MDPNSTVSGDGQATAAIEHRSFARIGFLGNPSDVYFGRTISLTIGNFWASVKLEPSEHLVIKPHPFHDLVQFTSLDHLLNRLQNEGYYGGVRLLMAICKVFRNYCKENDIQLHQANFSLSYDTNIPRQTGLSGSSAIVSAALNCLLDFYNVRHLIKVQVRPNIVLSAEKELGIVAGLQDRVAQVYGGLVHMDFSKEHMDKLGHGIYTPMDISLLPPLHLIYAENPSDSGKVHSMVRQRWLDGDEFIISSMKEVGSLAEEGRTALLNKDHSKLVELMNLNFDIRRRMFGDECLGAMNIEMVEVARRVGAASKFTGSGGAVVVFCPEGPSQVKLLEEECRKAGFTLQPVKIAPSCLNDSDIQTL,val_WT_idx009768,4-nitrobenzaldehyde +val_MD_idx008403,val,C[C@@H](O)[C@H](N)C(=O)O,MADSQPLSGAPEGAEYLRAVLRAPVYEAAQVTPLQKMEKLSSRLDNVILVKREDRQPVHSFKLRGAYAMMAGLTEEQKAHGVITASAGNHAQGVAFSSARLGVKALIVMPTATADIKVDAVRGFGGEVLLHGANFDEAKAKAIELSQQQGFTWVPPFDHPMVIAGQGTLALELLQQDAHLDRVFVPVGGGGLAAGVAVLIKQLMPQIKVIAVEAEDSACLKAALDAGHPVDLPRVGLFAEGVAVKRIGDETFRLCQEYLDDIITVDSDAICAAMKDLFEDVRAVAEPSGALALAGMKKYIALHNIRGERLAHILSGANVNFHGLRYVSERCELGEQREALLAVTIPEEKGSFLKFCQLLGGRSVTEFNYRFADAKNACIFVGVRLSRGLEERKEILQMLNDGGYSVVDLSDDEMAKLHVRYMVGGRPSHPLQERLYSFEFPESPGALLCFLNTLGTYWNISLFHYRSHGTDYGRVLAAFELGDHEPDFETRLNELGYDCHDETNNPAFRFFLAG,val_MD_idx008403,phosphoenolpyruvate +val_WT_idx008030,val,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,MAPSIFSDEPQHGNTTKPYSHDPSASTPASSQQNGNTPHDQNGSSCVVDKKKGRHAGAGHKSILQSDALYQYVLETSVYPRENPYQRELREITEKHPWNLMTTPPDEGQFLMLLMKLINAKNTMELGVYTGYSLLSTALALPDDGKIIAMDINRENYELGAPVIEKAGLSHKVDFREGLILPQLDEMLLEERNLGFFDFIFVDADKDNYVKYHERLIKLVKVGGVIGYDNTLWNGSLVAPEDAPYPKYICHYRPFVLELNRVLAGDKRIEISQVPIGDGLTLCRRIK,val_WT_idx008030,gtp +val_MD_idx007011,val,OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,MSFRSLLALSGLVCTGLANVISKRATLDSWLSNEATVARTAILNNIGADGAWVSGADSGIVVASPSTDNPDYFYTWTRDSGLVLKTLVDLFRNGDTSLLSTIENYISAQAIVQGISNPSGDLSSGAGLGEPKFNVDETAYTGSWGRPQRDGPALRATAMIGFGQWLLDNGYTSTATDIVWPLVRNDLSYVAQYWNQTGYDLWEEVNGSSFFTIAVQHRALVEGSAFATAVGSSCSWCDSQAPEILCYLQSFWTGSFILANFDSSRSGKDANTLLGSIHTFDPEAACDDSAFQPCSPRALANHKEVVDSFRSIYTLNDGLSDSEAVAVGRYPEDTYYNGNPWFLCTLAAAEQLYDALYQWDKQGSLEVTDVSLDFFKALYSDAATGTYSSSSSTYSSIVDAVKTFADGFVSIVETHAASNGSMSEQYDKSDGEQLSARDLTWSYAALLTANNRRNSVVPASWGETSASSVPGTCAATSAIGTYSSVTVTSWPSIVATGGTTTTATPTGSGSVTSTSKTTATASKTSTSTSSTSCTTPTAVAVTFDLTATTTYGENIYLVGSISQLGDWETSDGIALSADKYTSSDPLWYVTVTLPAGESFEYKFIRIESDDSVEWESDPNREYTVPQACGTSTATVTDTWR,val_MD_idx007011,4-methylumbelliferyl-beta-d-xylopyranoside +val_MD_idx001878,val,CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O,MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNNWHGDCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGCMLKDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP,val_MD_idx001878,fumarate +val_WT_idx012730,val,C=C(OP(=O)(O)O)C(=O)O,MRVNNGLTPQELEAYGISDVHDIVYNPSYDLLYQEELDPSLTGYERGVLTNLGAVAVDTGIFTGRSPKDKYIVRDDTTRDTFWWADKGKGKNDNKPLSPETWQHLKGLVTRQLSGKRLFVVDAFCGANPDTRLSVRFITEVAWQAHFVKNMFIRPSDEELAGFKPDFIVMNGAKCTNPQWKEQGLNSENFVAFNLTERMQLIGGTWYGGEMKKGMFSMMNYLLPLKGIASMHCSANVGEKGDVAVFFGLSGTGKTTLSTDPKRRLIGDDEHGWDDDGVFNFEGGCYAKTIKLSKEAEPEIYNAIRRDALLENVTVREDGTIDFDDGSKTENTRVSYPIYHIDNIVKPVSKAGHATKVIFLTADAFGVLPPVSRLTADQTQYHFLSGFTAKLAGTERGITEPTPTFSACFGAAFLSLHPTQYAEVLVKRMQAAGAQAYLVNTGWNGTGKRISIKDTRAIIDAILNGSLDNAETFTLPMFNLAIPTELPGVDTKILDPRNTYASPEQWQEKAETLAKLFIDNFDKYTDTPAGAALVAAGPKL,val_WT_idx012730,nadph +val_WT_idx010215,val,O=C([O-])C(=O)CS,MSQSISSSTKAEEVVSVDVSQAKTLLQSGHQYLDVRTQDEFRRGHCEAAKIVNIPYMLNTPQGRVKNQEFLEQVSSLLNPADDILVGCQSGARSLKATTELVAAGYKKVRNVGGGYLAWVDHSFPINTEEEEPSAN,val_WT_idx010215,nadph +val_WT_idx002579,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MTVTTPFVNGTSYCTVTAYSVQSYKAAIDFYTKFLSLENRSSPDENSTLLSNDSISLKILLRPDEKINKNVEAHLKELNSITKTQDWRSHATQSLVFNTSDILAVKDTLNAMNAPLQGYPTELFPMQLYTLDPLGNVVGVTSTKNAVSTKPTPPPAPEASAESGLSSKVHSYTDLAYRMKTTDTYPSLPKPLNRPQKAIAVMTSGGDAPGMNSNVRAIVRSAIFKGCRAFVVMEGYEGLVRGGPEYIKEFHWEDVRGWSAEGGTNIGTARCMEFKKREGRLLGAQHLIEAGVDALIVCGGDGSLTGADLFRSEWPSLIEELLKTNRISNEQYERMKHLNICGTVGSIDNDMSTTDATIGAYSALDRICKAIDYVEATANSHSRAFVVEVMGRNCGWLALLAGIATSADYIFIPEKPATSSEWQDQMCDIVSKHRSRGKRTTIVVVAEGAIAADLTPISPSDVHKVLVDRLGLDTRITTLGHVQRGGTAVAYDRILATLQGLEAVNAVLESTPDTPSPLIAVNENKIVRKPLMESVKLTKAVAEAIQAKDFKRAMSLRDTEFIEHLNNFMAINSADHNEPKLPKDKRLKIAIVNVGAPAGGINSAVYSMATYCMSQGHRPYAIYNGWSGLARHESVRSLNWKDMLGWQSRGGSEIGTNRVTPEEADLGMIAYYFQKYEFDGLIIVGGFEAFESLHQLERARESYPAFRIPMVLIPATLSNNVPGTEYSLGSDTALNALMEYCDVVKQSASSTRGRAFVVDCQGGNSGYLATYASLAVGAQVSYVPEEGISLEQLSEDIEYLAQSFEKAEGRGRFGKLILKSTNASKALSATKLAEVITAEADGRFDAKPAYPGHVQQGGLPSPIDRTRATRMAIKAVGFIKDNQAAIAEARAAEENFNADDKTISDTAAVVGVKGSHVVYNSIRQLYDYETEVSMRMPKVIHWQATRLIADHLVGRKRVD,val_WT_idx002579,d-galactose +val_WT_idx003838,val,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MALVKEVLVVLNRLSPFELQESWDNSGLNVGSENSEFSEIVACLEITLKIALNAPQNALIITHHPLIFKPLKTLNDEIYPGNILKILIQKNVSVISMHTNFDKTHLNKHFAHALLEFDGLVEKGLMLVKENANIEFDALVKKIKSSLGVGSLACVKSSQTIKDLAFVCGSGASMFSSLKAQSCLITGDVKYHDAMIAQSLGISLIDATHYYSERGFALIVAEILHSFNYLVTIENFKNPLQII,val_WT_idx003838,nadph +val_MD_idx007040,val,CC(O)=N[C@H]1[C@H](Oc2ccc3c(C)cc(=O)oc3c2)O[C@H](CO)[C@@H](O)[C@@H]1O,MWSRRIPLFIFGVLVLILSVAAEDVVWRWSCDNGKCVKLKNDPRSSEPALSLEACKMFCNEYGLLWPRPTGEADLGNFLSKINLNSIEVKILKKGATDDLMEAAAKRFKEQVSLAIPRGSTPKLTGKAVDVYLVNENPNEKAFSLEMDESYGLRVSPSGADRVNATITANSFFGMRHGLETLSQLFVFDDIRDHLLMVRDVNISDKPVYPYRGILLDTARNYYSIESIKRTIEAMAAVKLNTFHWHITDSQSFPFVTTKRPNLYKFGALSPQKVYTKAAIREVVRFGLERGVRVLPEFDAPAHVGEGWQDTDLTVCFKAEPWKSYCVEPPCGQLNPTKDELYQYLEDIYSDMAEVFDTTDIFHMGGDEVSEACWNSSDSIQNFMMQNRWDLDKESFLKLWNYFQQKAQDKAYKAFGKKLPLILWTSTLTNYKHIDDYLNKDDYIIQVFTTGVDPQIKGLLEKGYRLIMSNYDALYFDCGYGAWVGAGNNWCSPYIGWQKVYDNSPAVIALEHRDQVLGGEAALWSEQSDTSTLDGRLWPRAAALAERLWAEPATSWQDAEYRMLHIRERLVRMGIQAESLQPEWCYQNEGYCYS,val_MD_idx007040,laminarin +val_MD_idx006733,val,CC(=O)Oc1ccc([N+](=O)[O-])cc1,MKVVKEFSVCGGRLIKLSHNSNSTKTSMNVNIYLPKHYYAQDFPRNKRIPTVFYLSGLTCTPDNASEKAFWQFQADKYGFAIVFPDTSPRGDEVANDPEGSWDFGQGAGFYLNATQEPYAQHYQMYDYIHKELPQTLDSHFNKNGDVKLDFLDNVAITGSSMGGYGAICGYLKGYSGKRYKSCSAFAPIVNPSNVPWGQKAFKGYLGEEKAQWEAYDPCLLIKNIRHVGDDRILIHVGDSDPFLEEHLKPELLLEAVKATSWQDYVEIKKVHGFDHSYYFVSTFVPEHAEFHARNLGLI,val_MD_idx006733,ctp +val_MD_idx006273,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITWKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTACGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,val_MD_idx006273,alpha-d-galactose 1-phosphate +val_MD_idx006225,val,Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1,MATPPKRSCPSFSASSEGTRIKKISIEGNIAAGKSTFVNILKQLCEDWEVVPEPVARWCNVQSTQDEFEELTMSQKNGGNVLQMMYEKPERWSFTFQTYACLSLIRAQLASLNGKLKDAEKPVLFFERSVYSARYIFASNLYESECMNETEWTIYQDWHDWMNNQFGQSLELDGIIYLQATPETCLHRIYLRGRNEEQGIPLEYLEKLHYKHESWLLHRTLKTNFDYLQEVPILTLDVNEDFKDKYESLVEKVKEFLSTL,val_MD_idx006225,ump +val_WT_idx006550,val,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-],MPSYTVTVATGSQWFAGTDDYIYLSLVGSAGCSEKHLLDKPFYNDFERGAVDSYDVTVDEELGEIQLVRIEKRKYWLNDDWYLKYITLKTPHGDYIEFPCYRWITGDVEVVLRDGRAKLARDDQIHILKQHRRKELETRQKQYRWMEWNPGFPLSIDAKCHKDLPRDIQFDSEKGVDFVLNYSKAMENLFINRFMHMFQSSWNDFADFEKIFVKISNTISERVMNHWQEDLMFGYQFLNGCNPVLIRRCTELPEKLPVTTEMVECSLERQLSLEQEVQQGNIFIVDFELLDGIDANKTDPCTLQFLAAPICLLYKNLANKIVPIAIQLNQIPGDENPIFLPSDAKYDWLLAKIWVRSSDFHVHQTITHLLRTHLVSEVFGIAMYRQLPAVHPIFKLLVAHVRFTIAINTKAREQLICECGLFDKANATGGGGHVQMVQRAMKDLTYASLCFPEAIKARGMESKEDIPYYFYRDDGLLVWEAIRTFTAEVVDIYYEGDQVVEEDPELQDFVNDVYVYGMRGRKSSGFPKSVKSREQLSEYLTVVIFTASAQHAAVNFGQYDWCSWIPNAPPTMRAPPPTAKGVVTIEQIVDTLPDRGRSCWHLGAVWALSQFQENELFLGMYPEEHFIEKPVKEAMARFRKNLEAIVSVIAERNKKKQLPYYYLSPDRIPNSVAI,val_WT_idx006550,acetylthiocholine +val_MD_idx004089,val,N[C@@H](CCC=O)C(=O)O,MSRLLSRQHLAAVRRSAPFACVSRWLHTPSFATVSPQEVSGSSPAEVQNFVQGSWTASANWNWIVDPLNGDKFIKVAEVQGTEIKSFMESLSKCPKHGLHNPLKAPERYLMYGDISAKAAHMLGQPTVLDFFAKLIQRVSPKSYQQALAEVQVSQKFLENFCGDQVRFLARSFAVPGNHLGQRSNGYRWPYGPVAIITPFNAPLEIPLLQLMGALYMGNKPVLKVDSKVSIVMEQMIRLLHDCGLPAEDMDFINSDGAVMNKLLLEANPKMTLFTGSSRVAEKLAADLKGRVKLEDAGFDWKILGPDVQEVDYVAWVCDQDAYACSGQKCSAQSVLFMHKNWSSSGLLEKMKKLSERRKLEDLTIGPVLTVTTEAMIEHMNNLLKIRGSKVLFGGEPLANHSIPKIYGAMKPTAVFVPLEEILKSGNFELVTKEIFGPFQVVTEYSEDQLELVLEACERMNAHLTAAIVSNDPLFLQDVLGRSVNGTTYAGIRARTTGAPQNHWFGPAGDPRGAGIGTPEAIKLVWSCHREIIYDVGPVPESWALPSAT,val_MD_idx004089,pyruvate +val_MD_idx004125,val,[O-]P([O-])[O-],MLPKLVITHRVHDEILQLLAPHCELMTNQTDSTLTREEILRRCRDAQAMMAFMPDRVDADFLQACPELRVVGCALKGFANFDVDACTARGVWLTFVPDLLTVPTAELAIGLAVGLGRHLRAADAFVRSGEFQGWQPQFYGTGLDNATVGILGMGAIGLAMADRLQGWGATLQYHEAKALDTQTEQRLGLRQVACSELFASSDFILLALPLNADTQHLVNAELLALVRPGALLVNPCRGSVVDEAAVLAALERGQLGGYAADVFEMEDWARADRPRLIDPALLAHPNTLFTPHIGSAVRAVRLEIERCAAQNIIQVLAGARPINAANRLPKAEPAAC,val_MD_idx004125,nadph +val_MD_idx003353,val,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSWPQFMKPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ,val_MD_idx003353,l-tryptophan +val_WT_idx009799,val,OCC1(O)OC[C@@H](O)[C@H](O)[C@@H]1O,MKCLVVGHVVRDIVKKGNKVLERLGGGAYYSALALSRFCDVEILTSFSNLPEEWIKELESMAKLQVVPSETTTTYELTYLDGNRRRLKLLERASPIEELPDGEYDVLLMNPVAREVPPALVTSALKKFPFVAVDIQGFIRSSSPGEIQYQPIDGSFLKGVKILHADLGEYQYLQGFSPEFVDVLLLSNGPEPGKAFLHGREYTFEPVHVGVDESTGAGDVFLGAFTGFYSQCPFVQALKRAAAFTALFLKNRSVDFSMDDVNELAMKVEVKRV,val_WT_idx009799,methylglyoxal +val_WT_idx004506,val,CSCC[C@H](N)C(=O)O,MQKFFVTSALPYPNNSSPHLGNLVGALLSGDVYARFKRNQGHEVIYLCGTDEYGTTTMIRARKEGVTCRELCDKYFELHKKVYDWFNIEFDVFGRTSTTKQTEITWEIFNGLYNNGYIEEKTTVQAFCEKCDMYLADTYLKGYCYHDGCRENRVISNGDQCEICQKMIDVNKLINPFCSICLTPPIQKSTDHLYLSLDKLTPLVQQYLDRVEFDSRIMAISKAWLEIGLNPRCITRDLEWGTPIPINLDPKLEKYADKVFYVWFDAPIGYYSILANERDDWREWLNSGVTWVSTQAKDNVPFHSIVFPASVIGSNIELPLIDRICGTDYLLYEGQKFSKSQGVGLFGDKVAEISPKLGINEDYWRFYLMKIRPETQDSSFNLEEFVRIVKTDLVNNIGNFINRVFSLLEKTPYRDLNYQISPEYIEFIKKYEVSMDEFKFRDGLKICLEMSSRGNKFVQSTKPWTMIKDGLDTQEIMTEAVGICWILLNLLKPIIPKSACDMLSNLDTDNQNIFCLIGGSNINIRILNIIKLPFKNIDLKQLREFIEGKN,val_WT_idx004506,dihydrofolate +val_MD_idx000229,val,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MNKNKNIGIILAGGVGSRMGLGYPKQFSKIAGKTALEHTLAIFQEHKEIDEIIIVSERTSYRRIEDIVSKLDFSKVNRIIFGGKERSDSTLSAITALQDEPENTKLIIHDAVRPLLATEIISECIAKLDKYNAVDVAIPAVDTIVHVNNDTQEIIKIPKRAEYYQGQTPQAFKLGTLKKAYDIYTQGGIEGTCDCSIVLKTLPEERVGIVSGSETNIKLTRPVDLFIADKLFQSRSHFSLRNITSIDRLYDMKDQVLVVIGGSYGIGAHIIDIAKKFGIKTYSLSRSNGVDVGDVKSIEKAFAEIYAKEHKIDHIVNTAAVLNHKTLVSMSYEEILTSINVNYTGMINAVITAYPYLKQTHGSFLGFTSSSYTRGRPFYAIYSSAAAAVVNLTQAISEEWLPDNIKINCVNPERTKTPMRTKAFGIEPEGTLLDAKTVAFASLVVLASRETGNIIDVVLKDEEYITNILADLYK,val_MD_idx000229,nadh +val_MD_idx002673,val,O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,MAKYYNEPCHTFNEYLLIPGLSTVDCIPSNVNLSTPLVKFQKGQQSEINLKIPLVSAIMQSVSGEKMAIALAREGGISFIFGSQSIESQAAMVHAVKNFKAGFVVSDSNVKPDQTFADVLAISQRTTHNTVAVTDDGTPHGVLLGLVTQRDYPIDLTQTETKVSDMMTPFSKLVTAHQDTKLSEANKIIWEKKLNALPIIDDDQHLRYIVFRKDYDRSQVCHNELVDSQKRYLVGAGINTRDFRERVPALVEAGADVLCIDSSDGFSEWQKITIGWIREKYGDKVKVGAGNIVDGEGFRYLADAGADFIKIGIGGGSICITAEQKGIGRGQATAVIDVVAERNKYFEETGIYIPVCSDGGIVYDYHMTLALAMGADFIMLGRYFARFEESPTRKVTINGSVMKEYWGEGSSRARNWQRYDLGGKQKLSFEEGVDSYVPYAGKLKDNVEASLNKVKSTMCNCGALTIPQLQSKAKITLVSSVSIVEGGAHDVIVKDRINDYHPK,val_MD_idx002673,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +val_WT_idx012969,val,CC=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MKVTVIGSGVMGHGIAELAAIAGNEVWMNDISTEILQQAMERIKWSLSKLRESGSLKEGVEQVLARIHPETDQAQALKGSDFVIEAVKEDLELKRTIFRNAEAHASPSAVLATNTSSLPISEIASVLKSPQRVVGMHFFNPPVLMPLVEIVRGKDTSDEVVKTTAEMAKSMNKETIVVKDVPGFFVNRVLLRIMEAGCYLVEKGIASIQEVDSSAIEELGFPMGVFLLADYTGLDIGYSVWKAVTARGFKAFPCSSTEKLVSQGKLGVKSGSGYYQYPSPGKFVRPTLPSTSKKLGRYLISPAVNEVSYLLREGIVGKDDAEKGCVLGLGLPKGILSYADEIGIDVVVNTLEEMRQTSGMDHYSPDPLLLSMVKEGKLGRKSGQGFHTYAHEEAKYSTIVVRVEPPLAWIVLNRPTRYNAINGDMIREINQALDSLEEREDVRVIAITGQGRVFSAGADVTEFGSLTPVKAMIASRKFHEVFMKIQFLTKPVIAVINGLALGGGMELALSADFRVASKTAEMGQPEINLGLIPGGGGTQRLSRLSGRKGLELVLTGRRVKAEEAYRLGIVEFLAEPEELESEVRKLANAIAEKSPLAVASAKLAYKLGEETHIWTGTSLEASLFGLLFSTKDFEEGVRAFLEKRKPNFRGE,val_WT_idx012969,sulfite +val_WT_idx005249,val,O[C@H]1CCc2ccccc21,MSSRQPFVRLNDGHCIPALGFGTYKPIEVPKSKSLEAANLAIGVGYRHIDTAYAYQIEEEIGQAIQSNIKAGIVKREDMFITTKLWCTCFQPELVRPSLEKSLKKLQLEHVDLFIMHYPVPMKAGDNDFPLDEQGKLLLDTVDFCATWEALEKCKDAGLVKSIGVSNFNHRQLERILNKPGLKYKPVCNQVECHVYNNQSKLLDYCKSKDIVLVAFGALGTQRYKEWVDQDSPVLLNDPVLCGVAKKNKRSPALIALRYLVQRGVVPLAQSFYESEMKENLQVFEFQLSPEDMKILDGLNKNFRYLPAQFFADHPEYPFSEEY,val_WT_idx005249,hypoxanthine +val_WT_idx013201,val,N[C@@H](CCl)C(=O)O,MTTELSADSRITALTAPLSAADIDEAARRISGVVTESPLQYCERLSEATGANVYLKREDLQAVRSYKVRGAFNLMAQLSAEELAAGVVCSSAGNHAQGFAMACRTMKTHGRVYVPAKTPKQKRDRIRYHGREFIELIAVGATYDLAAAAALEDVARTGATLVPPYDDLRTMAGQGTIAAELLDQLDTEPDLVIVPVGGGGCIAGITTYLAARTDNTSVLGVEPAGAASMIAALAAGEPVTLADVDQFVDGAAVARAGQKPFEALAAAGDMVSLTTVDEGAVCTAMLDLYQNEGIIAEPAGALSVAALLEADIEPGSTVVCLISGGNNDVSRYNEVLERSLVHLGLKHYFLVDFPQEPGALRRFLDEVLGPGDDITLFEYVKRNNRETGEALVGVELSSAADLEGLLARMGQSDIHVELLEPGSPTYRYLT,val_WT_idx013201,l-arginine +val_WT_idx002069,val,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MRIERDLHMATGDGETSYTKNSRIQEKTMFQIKPVLEEATRAVYTALHPQTMVVADLGCSSGPNTLRFVSEVIGIIARHCKEYGRQHDHTQLQFFLNDLPGNDFNNLFQLIQQFNKSTAINHKSEAAEALPPPCYISGLPGSYYTRIFPSESVHLFHSLFCLQWRSEAPEGNKKTCLDIYITKTMSPSMVKLFQQQFQKDFSLFLRLRYEELVSGGQMVLTFIGRKHENVFTGESNHLYGLLAQSLKSLVDEGLVEKEKLESFYLPMYSPSVGEVEAILKQVGLFNMNHVKVFQTNWDPYDDLESDVVHNSIRSGENVAKCLRAVMQPLVASQFGEPILDKLFKEYARRVAKHLENEKTKHAIIVLSIEKAIHL,val_WT_idx002069,isocitrate +val_WT_idx006874,val,CC(C)[C@H](N)C(=O)O,MAMNVSTTIGLLNATSFASSSSINTVKILFVTLFISIVSTIVKLQKSAANKEGSKKLPLPPGPTPWPLIGNIPEMIRYRPTFRWIHQLMKDMNTDICLIRFGRTNFVPISCPVLAREILKKNDAIFSNRPKTLSAKSMSGGYLTTIVVPYNDQWKKMRKILTSEIISPARHKWLHDKRAEEADNLVFYIHNQFKANKNVNLRTATRHYGGNVIRKMVFSKRYFGKGMPDGGPGPEEIEHIDAVFTALKYLYGFCISDFLPFLLGLDLDGQEKFVLDANKTIRDYQNPLIDERIQQWKSGERKEMEDLLDVFITLKDSDGNPLLTPDEIKNQIAEIMIATVDNPSNAIEWAMGEMLNQPEILKKATEELDRVVGKDRLVQESDIPNLDYVKACAREAFRLHPVAHFNVPHVAMEDTVIGDYFIPKGSWAVLSRYGLGRNPKTWSDPLKYDPERHMNEGEVVLTEHELRFVTFSTGRRGCVASLLGSCMTTMLLARMLQCFTWTPPANVSKIDLAETLDELTPATPISAFAKPRLAPHLYPTSP,val_WT_idx006874,2'-(4-methylumbelliferyl)-alpha-d-n-acetylneuraminic acid +val_MD_idx007163,val,O=c1nc(O)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,MEKRKIILDCDPGHDDAIAIMMAAKHPAIDLLGITIVAGNQTLDKTLINGLNVCQKLEINVPVYAGMPQPIMRQQIVADNIHGETGLDGPVFEPLTRQAESTHAVKYIIDTLMASDGDITLVPVGPLSNIAVAMRMQPAILPKIREIVLMGGAYGTGNFTPSAEFNIFADPEAARVVFTSGVPLVMMGLDLTNQTVCTPDVIARMERAGGPAGELFSDIMNFYLKTYFENYGLAGGPVHDATCIGYLINPDGIKTQEMYVEVDVNSGPCYGRTVCDELGVLGKPANTKVGITIDTDWFWGLVEECVRGYIKTH,val_MD_idx007163,beta-casomorphin +val_WT_idx000962,val,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MFLDTTPFRADEPYDVFIAGSGPIGATFAKLCVDANLRVCMVEIGAADSFTSKPMKGDPNAPRSVQFGPGQVPIPGYHKKNEIEYQKDIDRFVNVIKGALSTCSIPTSNNHIATLDPSVVSNSLDKPFISLGKNPAQNPFVNLGAEAVTRGVGGMSTHWTCATPEFFAPADFNAPHRERPKLSTDAAEDARIWKDLYAQAKEIIGTSTTEFDHSIRHNLVLRKYNDIFQKENVIREFSPLPLACHRLTDPDYVEWHATDRILEELFTDPVKRGRFTLLTNHRCTKLVFKHYRPGEENEVDYALVEDLLPHMQNPGNPASVKKIYARSYVVACGAVATAQVLANSHIPPDDVVIPFPGGEKGSGGGERDATIPTPLMPMLGKYITEQPMTFCQVVLDSSLMEVVRNPPWPGLDWWKEKVARHVEAFPNDPIPIPFRDPEPQVTIKFTEEHPWHVQIHRDAFSYGAVAENMDTRVIVDYRFFGYTEPQEANELVFQQHYRDAYDMPQPTFKFTMSQDDRARARRMMDDMCNIALKIGGYLPGSEPQFMTPGLALHLAGTTRCGLDTQKTVGNTHCKVHNFNNLYVGGNGVIETGFAANPTLTSICYAIRASNDIIAKFGRHRG,val_WT_idx000962,nadph +val_WT_idx006156,val,O=Cc1cccc(Cl)c1,MSFGALRQLLLIACLALPSLAATNLPTADFDYVVVGAGNAGNVVAARLTEDPDVSVLVLEAGVSDENVLGAEAPLLAPGLVPNSIFDWNYTTTAQAGYNGRSIAYPRGRMLGGSSSVHYMVMMRGSTEDFDRYAAVTGDEGWNWDNIQQFVRKNEMVVPPADNHNTSGEFIPAVHGTNGSVSISLPGFPTPLDDRVLATTQEQSEEFFFNPDMGTGHPLGISWSIASVGNGQRSSSSTAYLRPAQSRPNLSVLINAQVTKLVNSGTTNGLPAFRCVEYAEQEGAPTTTVCAKKEVVLSAGSVGTPILLQLSGIGDENDLSSVGIDTIVNNPSVGRNLSDHLLLPAAFFVNSNQTFDNIFRDSSEFNVDLDQWTNTRTGPLTALIANHLAWLRLPSNSSIFQTFPDPAAGPNSAHWETIFSNQWFHPAIPRPDTGSFMSVTNALISPVARGDIKLATSNPFDKPLINPQYLSTEFDIFTMIQAVKSNLRFLSGQAWADFVIRPFDPRLRDPTDDAAIESYIRDNANTIFHPVGTASMSPRGASWGVVDPDLKVKGVDGLRIVDGSILPFAPNAHTQGPIYLVGKQGADLIKADQ,val_WT_idx006156,atp +val_WT_idx008908,val,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,MAQTQSQPRPHIAVLNFPFSTHASSVLSIIKRLAVSAPTALFTFFSTPQSNKALFSTGQQRHLPSNVKPYDVSDGVPEGHVFSGKRQEDIELFMNAADANFRKAVEAAVAETGRPLTCLVTDAFIWFAAEMAREWNNVPWVPCWPAGPNSLSAHLYTDIIRDKIGTQSQNQDQQLIHFIPGMNKIRVADLPEGVVSGDLDSVFSVMLHQMGRQLPKAAAVFINSFEELDPELTNHLKTKFNNKFLSVGPFKLLLASDQQPSSATDLDDEYGCLAWLDKQKKKPASVAYVSFGTVATPSPNEIVAIAEALEANKVPFIWSLRHRSQANLPNGFLERTRSDGIVVDWAPQVNVLAHEAVGVFVTHCGWGSILESIAAGVPMIGRPFFGDQRINGRMMEQVWGVGVAVDGGGICTKEGLLSSLDLILCQEKGIKIREKVTKLKQLCQNAIGPGGSSMQNLDALVDMISRSY,val_WT_idx008908,d-glutamate +val_WT_idx003497,val,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12,MRSTLLAFALAVALPAAHTSAAEVPLPQLRAYTVDASWLQPMAPLQIADHTWQIGTEDLTALLVQTPDGAVLLDGGMPQMASHLLDNMKARGVTPRDLRLILLSHAHADHAGPVAELKRRTGAKVAANAESAVLLARGGSDDLHFGDGITYPPANADRIVMDGEVITVGGIVFTAHFMAGHTPGSTAWTWTDTRNGKPVRIAYADSLSAPGYQLQGNPRYPHLIEDYRRSFATVRALPCDVLLTPHPGASNWDYAAGARAGAKALTCKAYADAAEQKFDGQLAKETAGAR,val_WT_idx003497,nadh +val_WT_idx005279,val,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,MDPKHQRVTLNDGHSIPVLGFGTYAPDEVPKSEAGEAAKIAIDVGFRHIDTAHAYQNEEEVGLAIRSKIADGTVKREDVFCTTKLWCTFFRPELVRKGLEQSLRKLQLDYVDLYLMHYPIAMKPGEEMFPTDEHGKTISDTVDICATWEAMEKCKDAGLAKSIGVSNFNHKQLEKILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSKDIVLVAYSALGSSRDPKWVDQSSPVLLEDPVIGALAKKHKQSPALIALRYQLQRGVVVLAKSFIEREIKENIKVFGFQLSSEDMKALDGLNQNLRYCPAHFYIGHPHYPFSDEY,val_WT_idx005279,"androst-5-ene-3,17-dione" +val_MD_idx001175,val,[Mn+2],MLQSLNHLTLAVSDLQKSVTFWHELLGLTLHARWNTGAYLTCGDLWVCLSYDEARQYVPPQESDYTHYAFTVAEEDFEPLSQRLEQAGVTIWKQNKSEGASFYFLDPDGHKLALHVGSLAARLAACREKPYAGMVFTSDEA,val_MD_idx001175,butanal +val_MD_idx006474,val,[Mo].[O-].[O-].[O].[O],MANAPHGGVLKDLLARDAPRQAELAAEAESLPAVTLTERQLCDLELIMNGGFSPLEGFMNQADYDRVCEDNRLADGNVFSMPITLDASQEVIDEKKLQAASRITLRDFRDDRNLAILTIDDIYRPDKTKEAKLVFGGDPEHPAIVYLNNTVKEFYIGGKIEAVNKLNHYDYVALRYTPAELRVHFDKLGWSRVVAFQTRNPMHRAHRELTVRAARSRQANVLIHPVVGLTKPGDIDHFTRVRAYQALLPRYPNGMAVLGLLGLAMRMGGPREAIWHAIIRKNHGATHFIVGRDHAGPGSNSKGEDFYGPYDAQHAVEKYKDELGIEVVEFQMVTYLPDTDEYRPVDQVPAGVKTLNISGTELRRRLRSAHIPEWFSYPEVVKILRESNPPRATQGTIFLTGYMNSGKDAIARALQVTLNQQGGRSVSLLLGDTVRHELSSELGFTREDRHTNIQRIAFVATELTRAGAAVIAAPIAPYEESRKFARDAVSQAGSFFLVHVATPLEHCEQSDKRGIYAAARRGEIKGFTGVDDPYETPEKADLVVDFSKQSVRSIVHEIILVLESQGFLERQ,val_MD_idx006474,acetate +val_WT_idx011885,val,CC1(C)S[C@@H]2[C@H](N=C(O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,MKKRIQFFMVSMMLAPMFNAQVKDFVIEPPIKNNLHIYKTFGVFGGKEYSANSVYLVTKKGVVLFDVPWEKAQYQSLMDTIKKRHNLPVIAVFATHSHDDRAGDLSFFNNKGIKTYATSKTNEFLKKDGKATSTEIIKTGKPYRIGGEEFTVDFLGEGHTADNVVVWFPKYNVLDGGCLVKSNSATDLGYIKEANVEQWPITIDKLKAKYSKATLIIPGHDDWKGGGHVEHTLELLNKK,val_WT_idx011885,l-tryptophan +val_WT_idx005710,val,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,MNLVQDKVTIITGGTRGIGFAAAKIFIDNGAKVSIFGETQEEVDTALAQLKELYPEEEVLGFAPDLTSRDAVMAAVGQVAQKYGRLDVMINNAGITSNNVFSRVSEEEFKHIMDINVTGVFNGAWCAYQCMKDAKKGVIINTASVTGIFGSLSGVGYPASKASVIGLTHGLGREIIRKNIRVVGVAPGVVNTDMTNGNPPEIMEGYLKALPMKRMLEPEEIANVYLFLASDLASGITATTVSVDGAYRP,val_WT_idx005710,atp +val_MD_idx004247,val,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHAIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL,val_MD_idx004247,octanoyl-coa +val_WT_idx004478,val,C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O,MVAELTALRDQIDEVDKALLNLLAKRLELVAEVGEVKSRFGLPIYVPEREASMLASRRAEAEALGVPPDLIEDVLRRVMRESYSSENDKGFKTLCPSLRPVVIVGGGGQMGRLFEKMLTLSGYQVRILEQHDWDRAADIVADAGMVIVSVPIHVTEQVIGKLPPLPKDCILVDLASVKNGPLQAMLVAHDGPVLGLHPMFGPDSGSLAKQVVVWCDGRKPEAYQWFLEQIQVWGARLHRISAVEHDQNMAFIQALRHFATFAYGLHLAEENVQLEQLLALSSPIYRLELAMVGRLFAQDPQLYADIIMSSERNLALIKRYYKRFGEAIELLEQGDKQAFIDSFRKVEHWFGDYAQRFQSESRVLLRQANDNRQ,val_WT_idx004478,nadh +val_WT_idx011775,val,N=C(O)N[C@@H](CC(=O)O)C(=O)O,MNYLFKNGRYMNEEGKIVATDLLVQDGKIAKVAENITADNAEVIDVNGKLIAPGLVDVHVHLREPGGEHKETIETGTLAAAKGGFTTICAMPNTRPVPDCREHMEDLQNRIKEKAHVNVLPYGAITVRQAGSEMTDFETLKELGAFAFTDDGVGVQDASMMLAAMKRAAKLNMAVVAHCEENTLINKGCVHEGKFSEKHGLNGIPSVCESVHIARDILLAEAADCHYHVCHVSTKGSVRVIRDAKRAGIKVTAEVTPHHLVLCEDDIPSADPNFKMNPPLRGKEDHEALIEGLLDGTIDMIATDHAPHTAEEKAQGIERAPFGITGFETAFPLLYTNLVKKGIITLEQLIQFLTEKPADTFGLEAGRLKEGRTADITIIDLEQEEEIDPTTFLSKGKNTPFAGWKCQGWPVMTIVGGKIAWQKESALV,val_WT_idx011775,progesterone +val_WT_idx007292,val,CCC(=O)C(=O)O,MKKVMMVNEACDNCGDCVKSCSEVHEVSGISIWEHEGRYLPVVCQHCTSSPCMDVCPVSAIESKDGVIYLDKESCIGCGLCAMACPFGAIYISGKTAHKCDLCFGRDEQACVKACSKRCLEVVNVDELVMDKKLNNIENLTVLGSKGKSKKKKGLLSLVTASSRCNP,val_WT_idx007292,nitrocefin +val_MD_idx001386,val,OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O,MTTLAIDIGGTKLAAALIGADGQIRDRRELPTPASQTPEALRDALSALVSPLQAHAQRVAIASTGIIRDGSLLALNPHNLGGLPHFPLVKTLEQLTNLPTIAINDAQAAAWAEFQALDGDITDMVFITVSTGVGGGVVSGCKLLTGPGGLAGHIGHTLADPHGPVCGCGRTGCVEAIASGRGIAAAAQGELAGADAKTIFTRAGQGDEQAQQLIHRSARTLARLIADIKATTDCQCVVVGGSVGLAEGYLALVETYLAQEPAAFHVDLLAAHYRHDAGLLGAALLAQGEKL,val_MD_idx001386,methylglyoxal +val_WT_idx011487,val,NCC(=O)N1CCC[C@H]1C(=O)O,MSTQIGGMSLDQARTQLAPWTQRAAPIGADEYQQRIERARVLMRAQGVDALLIGAGTSLRYFSGVPWGASERLVALLLTTEGDPVLICPAFEEGSLDAVLQLPVRKRLWEEHEDPYALVVQAMDEQHAHALALDPGIAFAVHTGLRAHLGTAIRDAGAIIDGCRMCKSPAELALMQQACDMTLLVQRLAAGIAHEGIGTDQLVRFIDEAHRALGADNGSTFCIVQFGHATAFPHGIPGVQHLRAGELVLIDTGCTVQGYHSDITRTWIYGTPSDAQQRIWELELAAQAAAFAAVRPGVACEAVDQAARAVLQAAGLGPDYRLPGLPHRTGHGCGLAIHEAPYLVRGNRQPLQPGMCASNEPMIVVPGAFGVRLEDHFYVTDTGAQWFTPPSVAIDQPFA,val_WT_idx011487,salicylate +val_WT_idx008818,val,C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C,MEKGDTHILVFPFPSQGHINPLLQLSKRLIAKGIKVSLVTTLHVSNHLQLQGAYSNSVKIEVISDGSEDRLETDTMRQTLDRFRQKMTKNLEDFLQKAMVSSNPPKFILYDSTMPWVLEVAKEFGLDRAPFYTQSCALNSINYHVLHGQLKLPPETPTISLPSMPLLRPSDLPAYDFDPASTDTIIDLLTSQYSNIQDANLLFCNTFDKLEGEIIQWMETLGRPVKTVGPTVPSAYLDKRVENDKHYGLSLFKPNEDVCLKWLDSKPSGSVLYVSYGSLVEMGEEQLKELALGIKETGKFFLWVVRDTEAEKLPPNFVESVAEKGLVVSWCSQLEVLAHPSVGCFFTHCGWNSTLEALCLGVPVVAFPQWADQVTNAKFLEDVWKVGKRVKRNEQRLASKEEVRSCIWEVMEGERASEFKSNSMEWKKWAKEAVDEGGSSDKNIEEFVAMLKQT,val_WT_idx008818,pyruvate +val_WT_idx000770,val,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MINQVYQLVAPRQFDVTYNNVDIYGNHVIVRPLYLSICAADQRYYTGRRDENVLRKKLPMSLVHEAVGEVVFDSKGVFEKGTKVVMVPNTPTEQHHIIAENYLASSYFRSSGYDGFMQDYVVMAHDRIVPLPNDIDLSTISYTELVSVSYHAIQRFERKSIPLKTSFGIWGDGNLGYITAILLRKLYPEAKTYVFGKTDYKLSHFSFVDDIFTVNQIPDDLKIDHAFECVGGKGSQVALQQIVEHISPEGSIALLGVSELPVEVNTRLVLEKGLTLIGSSRSGSKDFEQVVDLYRKYPDIVEKLALLKGHEINVCTMQDIVQAFEMDLSTSWGKTVLKWTI,val_WT_idx000770,d-fructose +val_WT_idx009774,val,O=c1nc(O)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,MAGDSEQTLQNHQQPNGGEPFLIGVSGGTASGKSSVCAKIVQLLGQNEVDYRQKQVVILSQDSFYRVLTSEQKAKALKGQFNFDHPDAFDNELILKTLKEITEGKTVQIPVYDFVSHSRKEETVTVYPADVVLFEGILAFYSQEVRDLFQMKLFVDTDADTRLSRRVLRDISERGRDLEQILSQYITFVKPAFEEFCLPTKKYADVIIPRGADNLVAINLIVQHIQDILNGGPSKRQTNGCLNGYTPSRKRQASESSSRPH,val_WT_idx009774,nadph +val_MD_idx006826,val,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,MPTTIEREFEELDTQRRWQPLYLEIRNESHDYPHRVAKFPENRNRNRYRDVSPYDHSRVKLQNAENDYINASLVDIEEAQRSYILTQGPLPNTCCHFWLMVWQQKTKAVVMLNRIVEKESVKCAQYWPTDDQEMLFKETGFSVKLLSEDVKSYYTVHLLQLENINSGETRTISHFHYTTWPDFCVPESPASFLNFLFKVRESGSLNPDHGPAVIHCSAGIGRSGTFSLVDTCLVLMEKGDDINIKQVLLNMRKYRMGLIQTPDQLRFSYMAIIEGAKCIKGDSSIQKRWKELSKEDLSPAFDHSPNKIMTEKYNGNRIGLEEEKLTGDRCTGLSSKMQDTMEENSESALRKRIREDRKATTAQKVQQMKQRLNENERKRKRWLYWQPILTKMGFMSVILVGAFVGWTLFFQQNAL,val_MD_idx006826,"guanosine 3',5'-bis(diphosphate)" +val_WT_idx003522,val,CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O,MMKGWIKCGLAGAVVLMASFWGGSVRAAGMSLTQVSGPVYVVEDNYYVQENSMVYFGAKGVTVVGATWTPDTARELHKLIKRVSSKPVLEVINNNYHTDRAGGNAYWKSIGAKVVSTRQTRELMKSDWAEIVAFTRKGLPEYPDLPLVLPNVVHDGDFTLQEGKLRAFYAGPAHTPDGIFVYFPDEQVLYGNCILKEKLGNLSFADVKAYPQTLERLKAMKLPIKTVVGGHDSPLHGPELIDHYEALIKAATHS,val_WT_idx003522,4'-hydroxyacetophenone +val_WT_idx010585,val,COC(=O)C=Cc1ccc(O)cc1,MKQFSAKFALALSAAAGQALAASTQGISEDLYNRLVEMATISQAAYANMCNIPSTITVGEKIYNAQTDINGWVLRDDSTKEIITVFRGTGSDTNLQLDTNYTLTPFSTFSECSGCEVHGGYFIGWSSVQDQVMSLVKEQADQYPDYTLTVTGHSLGASMATLAAAQLSGTYDNITLYTFGEPRSGNEAFASYMNDKFTATSADTTKYFRVTHSNDGIPNLPPAEQGYVHGGVEYWSVDPYSAQNTYVCTGDEVQCCEAQGGQGVNDAHTTYFGMTSGACTW,val_WT_idx010585,diacetyl +val_MD_idx003542,val,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MSGCPFLGNNFGYTFKKLPVEGSEEDKSQTGVNRASKGGLIYGNYLHLEKVLNAQELQSETKGNKIHDEHLFIITHQAYELWFKQILWELDSVREIFQNGHVRDERNMLKVVSRMHRVSVILKLLVQQFSILETMTALDFNDFAEYLSPASGFQSLQFRLLENKIGVLQNMRVPYNRRHYRDNFKGEENELLLKSEQEKTLLELVEAWLERTPGLEPHGFNFWGKLEKNITRGLEEEFIRIQAKEESEEKEEQVAEFQKQKEVLLSLFDEKRHEHLLSKGERRLSYRALQGALMIYFYREEPRFQVPFQLLTSLMDIDSLMTKWRYNHVCMVHRMLGSKAGTGGSSGYHYLRSTVSDRYKVFVDLFNLSTYLIPRHWIPKMNPTIHKFLYTAEYCDSSYFSSDESD,val_MD_idx003542,nadph +val_MD_idx004197,val,CC=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MIVKPMVRNNICLNAHPQGCKKGVEDQIEYTKKRITAEVKAGAKAPKNVLVLGCSNGYGLASRITAAFGYGAATIGVSFEKAGSETKYGTPGWYNNLAFDEAAKREGLYSVTIDGDAFSDEIKAQVIEEAKKKGIKFDLIVYSLASPVRTDPDTGIMHKSVLKPFGKTFTGKTVDPFTGELKEISAEPANDEEAAATVKVMGGEDWERWIKQLSKEGLLEEGCITLAYSYIGPEATQALFRKGTIGKAKEHLEATAHRLNKENPSIRAFVSVNKGLVTRASAVIPVIPLYLASLFKVMKEKGNHEGCIEQITRLYAERLYRKDGTIPVDEENRIRIDDWELEEDVQKAVSALMEKVTGENAESLTDLAGYRHDFLASNGFDVEGINYEAEVERFDRI,val_MD_idx004197,protoporphyrinogen ix +val_MD_idx000464,val,OO,MKVIVLGSSQGGYEAVEELLNLHPDAEIQWYEKGDFISFLSCGMQLYLEGKVKDVNSVRYMTGEKMESRGVNVFSNTEITAIQPKEHQVTVKDLVSGEERVENYDKLIISPGAVPFELDIPGKDLDNIYLMRGRQWAIKLKQKTVDPEVNNVVVIGSGYIGIEAAEAFAKAGKKVTVIDILDRPLGVYLDKEFTDVLTEEMEANNITIATGETVERYEGDGRVQKIVTDKNAYDADLVVVAVGVRPNTAWLKGTLELHPNGLIKTDEYMRTSEPDVFAVGDATLIKYNPADTEVNIALATNARKQGRFAVKNLEEPVKPFPGVQGSSGLAVFDYKFASTGINEVMAQKLGKETKAVTVVEDYLMDFNPDKQKAWFKLVYDPETTQILGAQLMSKADLTANINAISLAIQAKMTIEDLAYADFFFQPAFDKPWNIINTAALEAVKQER,val_MD_idx000464,ethanol +val_WT_idx005348,val,COC1=C[C@]23CCN(C)[C@H](Cc4ccc(OC)c(O)c42)C3=C[C@@H]1O,MPETCPNTVTKMRCAVVTGGNKGIGFEICKQLSSSGIMVVLTCRDVTRGLEAVEKLKNSNHENVVFHQLDVTDPITTMSSLADFIKARFGKLDILVNNAGVAGFSVDADRFKAMISDIGEDSEEVVKIYEKPEAQELMSETYELAEECLKINYYGVKSVTEVLLPLLQLSDSPRIVNVSSSTGSLKYVSNETALEILGDGDALTEERIDMVVNMLLKDFKENLIETNGWPSFGAAYTTSKACLNAYTRVLAKKIPKFQVNCVCPGLVKTEMNYGIGNYTADEGAKHVVRIALFPDDGPSGFFYDCSELSAF,val_WT_idx005348,amp +val_MD_idx003785,val,N[C@@H](Cc1ccc(O)cc1)C(=O)O,MPTPSAPSPQPKGFRRAVSEQDAKQAEAVTSPRFIGRRQSLIEDARKEREAAAAAAAAAVASSEPGNPLEAVVWEERDGNAVLNLLFSLRGTKPSSLSRAVKVFETFEAKIHHLETRPAQRPLAGSPHLEYFVRFEVPSGDLAALLSSVRRVSDDVRSAREDKVPFFPRKVSELDKCHHLVTKFDPDLDLDHPGFSDQVYRQRRKLIAEIAFQYKHGEPIPHVEYTAEEIATFKEVYVTLKGLYATHACREHLEGFQLLERYCGYREDSIPQLEDVSRFLKERTGFQLRPVAGLLSARDFLASLAFRVFQCTQYIRHASSPMHSPEPDCCHELLGHVPMLADRTFAQFSQDIGLASLGASDEEIEKLSTVYFFTVEFGLCKQNGELKAYGAGLLSSYGELLHSLSEEPEVRAFDPDTAAVQPYQDQTYQPVYFVSESFNDAKDKLRNYASRIQRPFSVKFDPYTLAIDVLDSPHTIQRSLEGVQDELHTLAHALSAIS,val_MD_idx003785,4-ethoxyphenol +val_MD_idx000220,val,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MKKGYEVLRDPHLNKGMAFTLEERQQLNIHGLLPPCFLGQDAQVYSILKNFERLTSDLDRYILLMSLQDRNEKLFYKVLTSDIERFMPIVYTPTVGLACQHYGLAFRRPRGLFITIHDRGHIATMLQSWPESVIKAIVVTNGERILGLGDLGCYGMGIPVGKLALYTACGGVKPHQCLPVMLDVGTDNETLLKDPLYIGLRHKRIRGQAYDDLLDEFMEAVTSRYGMNCLIQFEDFANANAFRLLHKYRNKYCTFNDDIQGTASVAVAGLLAALRITKNRLSDHTVLFQGAGEAALGIANLIVMAMQKEGVSKEEAIKRIWMVDSKGLIVKGRASLTPEKEHFAHEHCEMKNLEDIVKDIKPTVLIGVAAIGGAFTQQILQDMAAFNKRPIIFALSNPTSKAECTAEQLYKYTEGRGIFASGSPFDPVTLPSGQTLYPGQGNNSYVFPGVALGVISCGLKHIGDDVFLTTAEVIAQEVSEENLQEGRLYPPLVTIQQVSLKIAVRIAKEAYRNNTASTYPQPEDLEAFIRSQVYSTDYNCFVADSYTWPEEAMKVKL,val_MD_idx000220,9-cis-retinal +val_MD_idx004510,val,O=C(O)CNCP(=O)(O)O,MCKKYDVAIIGGGVIGSSVAHFLAERGHKVAIVEKQSIASEASKAAAGLLRVQAEWDAYGPLFELARESRAIFPQLAAVLREKTGVDIGYEEKGIYRIAQNEDEKERILHIMDWQQKAGEDSYFLTGDHVREREPYLSESIIGAVYYPKDGHVIAPELTKAFAHSAAISGADIYEQTEVFDIRIENNKVTGVITSEGIVTCEKVVIAGGSWSTKLLSYFHRDWGTYPVKGEVVAVRSRKQLLKAPIFQERFYITPKRGGRYVIGATMKPHTFNKTVQPESITSILERAYTILPALKEAEWESTWAGLRPQSNHEAPYMGEHEEIKGLYTCTGHYRNGILLSPISGQYMADLIEGKQENHLLDSLLSRRV,val_MD_idx004510,dihydrofolate +val_WT_idx013303,val,CCCCC/C=C\C/C=C\C=C\C=C\[C@@H]1O[C@H]1CCCC(=O)O,MKDEVALLAAVTLLGVLLQAYFSLQVISARRAFRVSPPLTTGPPEFERVYRAQVNCSEYFPLFLATLWVAGIFFHEGAAALCGLVYLFARLRYFQGYARSAQLRLAPLYASARALWLLVALAALGLLAHFLPAALRAALLGRLRTLLPWA,val_WT_idx013303,l-methionine sulfoximine +val_MD_idx008980,val,CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O,MAMPSSSLSSQIPTAAHHLTANAQSIPHFSTTLNAGSSASKRRSLYLRWGKGSNKIIACVGEGGATSVPYQSAEKNDSLSSSTLVKREFPPGFWKDDLIDSLTSSHKVAASDEKRIETLISEIKNMFRCMGYGETNPSAYDTAWVARIPAVDGSDNPHFPETVEWILQNQLKDGSWGEGFYFLAYDRILATLACIITLTLWRTGETQVQKGIEFFRTQAGKMEDEADSHRPSGFEIVFPAMLKEAKILGLDLPYDLPFLKQIIEKREAKLKRIPTDVLYALPTTLLYSLEGLQEIVDWQKIMKLQSKDGSFLSSPASTAAVFMRTGNKKCLDFLNFVLKKFGNHVPCHYPLDLFERLWAVDTVERLGIDRHFKEEIKEALDYVYSHWDERGIGWARENPVPDIDDTAMGLRILRLHGYNVSSDVLKTFRDENGEFFCFLGQTQRGVTDMLNVNRCSHVSFPGETIMEEAKLCTERYLRNALENVDAFDKWAFKKNIRGEVEYALKYPWHKSMPRLEARSYIENYGPDDVWLGKTVYMMPYISNEKYLELAKLDFNKVQSIHQTELQDLRRWWKSSGFTDLNFTRERVTEIYFSPASFIFEPEFSKCREVYTKTSNFTVILDDLYDAHGSLDDLKLFTESVKRWDLSLVDQMPQQMKICFVGFYNTFNDIAKEGRERQGRDVLGYIQNVWKVQLEAYTKEAEWSEAKYVPSFNEYIENASVSIALGTVVLISALFTGEVLTDEVLSKIDRESRFLQLMGLTGRLVNDTKGYQAERGQGEVASAIQCYMKDHPKISEEEALQHVYSVMENALEELNREFVNNKIPDIYKRLVFETARIMQLFYMQGDGLTLSHDMEIKEHVKNCLFQPVA,val_MD_idx008980,d-glyceraldehyde 3-phosphate +val_MD_idx007959,val,O=C([O-])C(=O)c1ccccc1,MASVHGTTYELLRRQGIDTVFGNPGSNELPFLKDFPEDFRYILALQEACVVGIADGYAQASRKPAFINLHSAAGTGNAMGALSNAWNSHSPLIVTAGQQTRAMIGVEALLTNVDAANLPRPLVKWSYEPASAAEVPHAMSRAIHMASMAPQGPVYLSVPYDDWDKDADPQSHHLFDRHVSSSVRLNDQDLDILVKALNSASNPAIVLGPDVDAANANADCVMLAERLKAPVWVAPSAPRCPFPTRHPCFRGLMPAGIAAISQLLEGHDVVLVIGAPVFRYTQYDPGQYLKPGTRLISVTCDPLEAARAPMGDAIVADIGAMASALANLVEESSRQLPTAAPEPAKVDQDAGRLHPETVFDTLNDMAPENAIYLNESTSTTAQMWQRLNMRNPGSYYFCAAGGLGFALPAAIGVQLAEPERQVIAVIGDGSANYSISALWTAAQYNIPTIFVIMNNGTYGALRWFAGVLEAENVPGLDVPGIDFRALAKGYGVQALKADNLEQLKGSLQEALSAKGPVLIEVSTVSPVK,val_MD_idx007959,atp +val_WT_idx003299,val,O=C[C@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OC[C@@H](O[C@@H]2OC[C@@H](O[C@@H]3OC[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O,MVNNAALLAALSALLPTALAQNNQTYANYSAQGQPDLYPETLATLTLSFPDCEHGPLKNNLVCDSSAGYVERAQALISLFTLEELILNTQNSGPGVPRLGLPNYQVWNEALHGLDRANFATKGGQFEWATSFPMPILTTAALNRTLIHQIADIISTQARAFSNSGRYGLDVYAPNVNGFRSPLWGRGQETPGEDAFFLSSAYTYEYITGIQGGVDPEHLKVAATVKHFAGYDLENWNNQSRLGFDAIITQQDLSEYYTPQFLAAARYAKSRSLMCAYNSVNGVPSCANSFFLQTLLRESWGFPEWGYVSSDCDAVYNVFNPHDYASNQSSAAASSLRAGTDIDCGQTYPWHLNESFVAGEVSRGEIERSVTRLYANLVRLGYFDKKNQYRSLGWKDVVKTDAWNISYEAAVEGIVLLKNDGTLPLSKKVRSIALIGPWANATTQMQGNYYGPAPYLISPLEAAKKAGYHVNFELGTEIAGNSTTGFAKAIAAAKKSDAIIYLGGIDNTIEQEGADRTDIAWPGNQLDLIKQLSEVGKPLVVLQMGGGQVDSSSLKSNKKVNSLVWGGYPGQSGGVALFDILSGKRAPAGRLVTTQYPAEYVHQFPQNDMNLRPDGKSNPGQTYIWYTGKPVYEFGSGLFYTTFKETLASHPKSLKFNTSSILSAPHPGYTYSEQIPVFTFEANIKNSGKTESPYTAMLFVRTSNAGPAPYPNKWLVGFDRLADIKPGHSSKLSIPIPVSALARVDSHGNRIVYPGKYELALNTDESVKLEFELVGEEVTIENWPLEEQQIKDATPDA,val_WT_idx003299,quercetin +val_WT_idx010260,val,C/C(=C\C(=O)O)C(=O)O,MGALDDLRVLDLTQVLAGPYCTMLLADMGADVVKVERPGGDLIRSNPPFVSDGDEEAYGGYFQSVNRGKRSLELDLGTDEDREAFLSLVERADVVVENFKAGTMEKFDCGYETLREHNPDLIYSSIRGFGDPRTGETHRQGQPSFDLIAQALGGVMEITGQSDGPPTKVGPGVGDLFTAVLNAVGILAAVHHRERTGEGQYVDTAMYDSMVSLCERTVYQYSCDGESPTRQGNSHPTLFPYDSFEAADGHVVIAAFADGHWETLCEAMERPDLAADYPDAGSRIANRESLRREIADWTATIDSETLLDLLEGRVPAAPVQNTADIFDDPHIHDREMLTDVDQPGADEQITIAGSPIKMTETMPSPGGRAPLLDEHRAELLDEAGVGTGTNRVESDD,val_WT_idx010260,2-oxopropyl-com +val_WT_idx013540,val,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O,MNILVTGGAGYIGSHTSLCLLNKGYNVVIIDNLINSSCESIRRIELIAKKKVTFYELNINNEKEVNQILKKHKFDCIMHFAGAKSVAESLIKPIFYYDNNVSGTLQLINCAIKNDVANFIFSSSATVYGESKIMPVTEDCHIGGTLNPYGTSKYISELMIRDIAKKYSDTNFLCLRYFNPTGAHESGMIGESPADIPSNLVPYILQVAMGKLEKLMVFGGDYPTKDGTGVRDYIHVMDLAEGHVAALSYLFRDNNTNYHVFNLGTGKGYSVLELVSTFEKISGVRIPYEIVSRRDGDIAESWSSPEKANKYLNWKAKRELETMLEDAWRWQMKNPNGYI,val_WT_idx013540,sisomicin +val_WT_idx007427,val,O=C1C=CCCC1,MSENPPTLFSAYKMGNFNLSHRVVLAPMTRCRAINAIPNEALVEYYRQRSTAGGFLITEGTMISPSSAGFPHVPGIFTKEQVEGWKKVVDAAHKEGAVIFCQLWHVGRASHQVYQPGGAAPISSTSKPISKKWEILLPDATYGTYPEPRPLAANEILEVVEDYRVAAINAIEAGFDGIEIHGAHGYLLDQFMKDGINDRTDEYGGSLENRCKFILQVVQAVSAAIATDRVLIRISPAIDHTDAMDSDPRSLGLAVIERLNKLQFKLGSRLAYLHVTQPRYTADGHGQTEAGANGSEEEVAQLMKTWRGAYVGTFICCGGYTRELGLQAVAQGDADLVAFGRYFVSNPDLVLRLKLNAPLNRYDRATFYTHDPVVGYTDYPSLDKGSLL,val_WT_idx007427,penicillin g +val_WT_idx007108,val,NCCC=O,MDIPIPTRQLFINGDWKAPVLNKRIPVINPATQNIIGDIPAATKEDVDVAVAAAKTALTRNKGADWATASGAVRARYLRAIAAKVTEKKPELAKLESIDCGKPLDEAAWDIDDVAGCFEYYADLAEKLDARQKAPVSLPMDTFKSHVLREPIGVVGLITPWNYPMLMATWKVAPALAAGCAAILKPSELASLTCLELGEICKEVGLPPGVLNILTGLGPEAGAPLATHPDVDKVAFTGSSATGSKIMTAAAQLVKPVSLELGGKSPLVVFEDVDLDKAAEWAIFGCFWTNGQICSATSRLILHESIATEFLNRIVKWIKNIKISDPLEEGCRLGPVVSEGQYEKILKFVSNAKSEGATILTGGSRPEHLKKGFFIEPTIITDVTTNMQIWREEVFGPVLCVKTFSTEEEAIDLANDTVYGLGAAVISNDLERCERVTKAFKAGIVWVNCSQPCFTQAPWGGVKRSGFGRELGEWGLDNYLSVKQVTQYISEEPWGWYQPPAKL,val_WT_idx007108,d-alanine-p-nitroanilide +val_WT_idx008239,val,OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O,MDNIPNLTILEHSRISPPPSTIGHRSLPLTFFDIAWLLFPPVHHLYFYHFPYSKSHFTETVIPNLKHSLSITLQHYFPFVGKLIVYPNPHDSTRKPEIRHVEGDSVALTFAETTLDFNDLSANHPRKCENFYPLVPPLGNAVKESDYVTLPVFSVQVTYFPNSGISIGLTNHHSLSDANTRFGFLKAWASVCETGEDQPFLKNGSPPVFDRVVVNPQLYENRLNQTRLGTFYQAPSLVGSSSDRVRATFVLARTHISGLKKQVLTQLPMLEYTSSFTVTCGYIWSCIVKSLVNMGEKKGEDELEQFIVSVGCRSRLDPPLPENYFGNCSAPCIVTIKNGVLKGENGFVMAAKLIGEGISKMVNKKGGILEYADRWYDGFKIPARKMGISGTPKLNFYDIDFGWGKAMKYEVVSIDYSASVSLSACKESAQDFEIGVCFPSMQMEAFGKIFNDGLESAIAS,val_WT_idx008239,d-fructose 1-phosphate +val_WT_idx012651,val,O=C=O,MSPQTETKASVGFKAGVKDYKLTYYTPEYETKDTDILAAFRVTPQPGVPPEEAGAAVAAESSTGTWTTVWTDGLTSLDRYKGRCYGIEPVPGEENQFIAYVAYPLDLFEEGSVTNMFTSIVGNVFGFKALRALRLEDLRIPTAYVKTFDGPPHGIQVERDKLNKYGRPLLGCTIKPKLGLSAKNYGRACYECLRGGLDFTKDDENVNSQPFMRWRDRFLFCAEAIYKSQAETGEIKGHYLNATAGTCEEMIKRAVFARELGVPIIMHDYLTGGFTANTSLAHYCRDNGLLLHIHRAMHAVIDRQKNHGMHFRVLAKALRMSGGDHIHSGTVVGKLEGEREITLGFVDLLRDDFIEKDRSRGIYFTQDWVSLPGVLPVASGGIHVWHMPALTEIFGDDSVLQFGGGTLGHPWGNAPGAVANRVALEACVQARNEGRDLAVEGNEIIREATKWSPELAAACEVWK,val_WT_idx012651,d-leu +val_MD_idx006742,val,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccc(O)cc1,MARSITMQQRIEFGDCDPAGIVWFPNYHRWLDAASRNYFIKCGLPPWRQTVVERGIVGTPIVSCNASFVCTASYDDVLTIETCIKEWRRKSFVQRHSVSRTTPGGDVQLVMRADEIRVFAMNDGELLRAIEVPADYIELCS,val_MD_idx006742,4-nitrophenyl phosphate +val_MD_idx002108,val,C[C@H](N)C(=O)O,MAKRIVEPFRIKMVEKIRVPSREEREAALKEAGYNPFLLPSSAVYIDLLTDSGTNAMSDHQWAAMITGDEAYAGSRNYYDLKDKAKELFNYDYIIPAHQGRGAENILFPVLLKYKQKEGKAKNPVFISNFHFDTTAAHVELNGCKAINIVTEKAFDSETYDDWKGDFDIKKLKENIAQHGADNIVAIVSTVTCNSAGGQPVSMSNLKEVYEIAKQHGIFVVMDSARFCENAYFIKARDPKYKNATIKEVIFDMYKYADALTMSAKKDPLLNIGGLVAIRDNEEIFTLARQRCVPMEGFVTYGGLAGRDMAAMVQGLEEGTEEEYLHYRIGQVKYLGDRLREAGIPIQYPTGGHAVFVDCKKLVPQIPGDQFPAQAVINALYLESGVRAVEIGSFLLGRDPATGEQKHADMEFMRLTIARRVYTNDHMDYIADALIGLKEKFATLKGLEFEYEPPVLRAFTARLKPIE,val_MD_idx002108,nad+ +val_MD_idx003442,val,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MNKHLLAKIALLSAVQLVTLSAFADVPLTPSQFAKAKSENFDKKVILSNLNKPHALLWGPDNQIWLTERATGKILRVNPESGSVKTVFQVPEIVNDADGQNGLLGFAFHPDFKNNPYIYISGTFKNPKSTDKELPNQTIIRRYTYNKSTDTLEKPVDLLAGLPSSKDCQSGRLVIGPDQKIYYTIGDQGRNQLAYLFLPNQAQHTPTQQELNGKDYHTYMGKVLRLNLDGSIPKDNPSFNGVVSHIYTLGHRNPQGLAFTPNGKLLQSEQGPNSDDEINLIVKGGNYGWPNVAGYKDDSGYAYANYSAAANKSIKDLAQNGVKVAAGVPVTKESEWTGKNFVPPLKTLYTVQDTYNYNDPTCGEMTYICWPTVAPSSAYVYKGGKKAITGWENTLLVPSLKRGVIFRIKLDPTYSTTYDDAVPMFKSNNRYRDVIASPDGNVLYVLTDTAGNVQKDDGSVTNTLENPGSLIKFTYKAK,val_MD_idx003442,l-tryptophan +val_MD_idx005608,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MAVCGLGSRLGLGSRLGLRGCFGAARLLYPRFQSRGPQGVEDGDRPQPSSKTPRIPKIYTKTEDKGFSSTFTGERRPKDDQVFEAVGTTDELSSAIGFALELVTEKGHTFAEELQKIQCTLQDVGSALATPCSSAREAHLKYTTFKAGPILELEQWIDKYTSQLPPLTAFILPSGGKISSALHFCRAVCRRAERRVVPLVQMGETDANVAKFLNRLSDYLFTLARYAAMKEGNQEKIYMKNDPSAESEGL,val_MD_idx005608,atp +val_WT_idx006925,val,O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12,MTSLAFVLYSLLIAVFLYCLLNLRTLLFNRHPRPLPPGPTPWPVIGNLPHLGTMPHHSIATMARTYGPLMHLRLGLVDVVVAASASVAAQFLKTHDANFSSRPPNSGAKHIAYNYQDLVFAPYGPRWRMLRKICSVHLFSTKALDDFRHVRQEEIAILTRALESAGQAAAVNLGQLLNVCTTNALGRVMLGHRVFGDGSGSGDPKADEFKEMVVELMVLAGVFNIGDFVPALEWLDLQGVASKMKKLHARFXSFLNKILEEHKXNYSSSGAQKHTDLLSTLISLKDDADGEGGKLTDIEIKALLLDLFTAGTDTSSSTVEWAIAELIRHPKILAQAKQELDSIVGPDRRVTESDLAQLTFLQAIIKETFRLHPSTPLSLPRMASDSCEINGYFIPKGSTLLVNVWAIARDPDAWAEPLEFRPERFLPGGEKPNADVRGNDFEVIPFGAGRRICAGMSLGLRMVQLLTATLVHAFDWDLADGQSAEKLNMDEAYGLTLQRAAPLMVHPRPRLAPHVYRA,val_WT_idx006925,"7-o-beta-d-glucosyl-5,7,4'-trihydroxyflavone" +val_WT_idx006418,val,COc1cccc(OC)c1O,MSFKTLSALVLALGAAVQFTSAAVPRVQKRATCADGRTTANAACCVLFPILDDIQENLFDGGQCGEEVHESLRLTFHDAIGFSPTLGGGGADGSIITFDTIETVFPANAGIDEIVSAQKPFVAKHNISAGDFIQFAGAVGVSNCPGGVRIPFFLGRPDAVAASPDHLVPEPFDSVDTILARMGDAGFSAVEVVWLLASHSIAAADLVDPSIPGTPFDSTPGVFDSQFFIETQLKGRLFPGTPDNKGEVQSPLQGEIRLQSDHLLARDPQTACEWQSMVNNQPKIQNRFAATMSKMALLGQDKSKLIDCSDVIPTPPALVGAAHLPAGFSLSDVEQACAETPFPALTADPGPVTSVPPVPGS,val_WT_idx006418,acetyl-coa +val_WT_idx005390,val,O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1,MINAQTQLYGVIGFPVKHSLSPVFQNALIRYAGLNAVYLAFEINPEELKKAFEGFKALKVKGINVTVPFKEEIIPLLDYVEDTAKEIGAVNTVKFENGKAYGYNTDWIGFLKSLKSLIPEVKEKSILVLGAGGASRAVIYALVKEGAKVFLWNRTKEKAIKLAQKFPLEVVNSPEEVIDKVQVIVNTTSVGLKDKDPEIFNYDLIKKDHVVVDIIYKETKLLKKAKEKGAKLFDGLPMLLWQGIEAFKIWNGCEVPYSVAERSVRDLRG,val_WT_idx005390,o-acetyl-l-serine +val_MD_idx007523,val,N=c1nc(O)[nH]c(O)n1,MSKDFDLIIRNAYLSEKDSVYDIGIVGDRIIKIEAKIEGTVKDEIDAKGNLVSPGFVDAHTHMDRSFTSTGERLPKFWSRPYTRDAAIEDGLKYYKNATHEEIKRHVIEHAHMQVLHGTLYTRTHVDVDSVAKTKAVEAVLEAKEELKDLIDIQVVAFAQSGFFVDLESESLIRKSLDMGCDLVGGVDPATRENNVEGSLDLCFKLAKEYDVDIDYHIHDIGTVGVYSINRLAQKTIENGYKGRVTTSHAWCFADAPSEWLDEAIPLYKDSGMKFVTCFSSTPPTMPVIKLLEAGINLGCASDNIRDFWVPFGNGDMVQGALIETQRLELKTNRDLGLIWKMITSEGARVLGIEKNYGIEVGKKADLVVLNSLSPQWAIIDQAKRLCVIKNGRIIVKDEVIVA,val_MD_idx007523,cephalothin +val_WT_idx002614,val,Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1,MTSTGPETSETPGATTQRHGFGIDVGGSGIKGGIVDLDTGQLIGDRIKLLTPQPATPLAVAKTIAEVVNGFGWRGPLGVTYPGVVTHGVVRTAANVDKSWIGTNARDTIGAELGGQQVTILNDADAAGLAETRYGAGKNNPGLVVLLTFGTGIGSAVIHNGTLIPNTEFGHLEVGGKEAEERAASSVKEKNDWTYPKWAKQVIRVLIAIENAIWPDLFIAGGGISRKADKWVPLLENRTPVVPAALQNTAGIVGAAMASVADTTH,val_WT_idx002614,mandelate +val_WT_idx003295,val,O=[N+]([O-])c1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1,MAHSMSRPVAATAAALLALALPQALAQANTSYVDYNIEANPDLYPLCIETIPLSFPDCQNGPLRSHLICDETATPYDRAASLISLFTLDELIANTGNTGLGVSRLGLPAYQVWSEALHGLDRANFSDSGAYNWATSFPQPILTTAALNRTLIHQIASIISTQGRAFNNAGRYGLDVYAPNINTFRHPVWGRGQETPGEDVSLAAVYAYEYITGIQGPDPESNLKLAATAKHYAGYDIENWHNHSRLGNDMNITQQDLSEYYTPQFHVAARDAKVQSVMCAYNAVNGVPACADSYFLQTLLRDTFGFVDHGYVSSDCDAAYNIYNPHGYASSQAAAAAEAILAGTDIDCGTTYQWHLNESIAAGDLSRDDIEQGVIRLYTTLVQAGYFDSNTTKANNPYRDLSWSDVLETDAWNISYQAATQGIVLLKNSNNVLPLTEKAYPPSNTTVALIGPWANATTQLLGNYYGNAPYMISPRAAFEEAGYKVNFAEGTGISSTSTSGFAAALSAAQSADVIIYAGGIDNTLEAEALDRESIAWPGNQLDLIQKLASAAGKKPLIVLQMGGGQVDSSSLKNNTNVSALLWGGYPGQSGGFALRDIITGKKNPAGRLVTTQYPASYAEEFPATDMNLRPEGDNPGQTYKWYTGEAVYEFGHGLFYTTFAESSSNTTTKEVKLNIQDILSQTHEDLASITQLPVLNFTANIRNTGKLESDYTAMVFANTSDAGPAPYPKKWLVGWDRLGEVKVGETRELRVPVEVGSFARVNEDGDWVVFPGTFELALNLERKVRVKVVLEGEEEVVLKWPGKE,val_WT_idx003295,fe2+ +val_MD_idx005715,val,C=C(C)CCOP(=O)(O)OP(=O)(O)O,MFPIKKRKAIKNNNINAAQIPKHIAIIMDGNGRWAKQKKMPRIKGHYEGMQTVKKITRYASDLGVKYLTLYAFSTENWSRPKDEVNYLMKLPGDFLNTFLPELIEKNVKVETIGFIDDLPDHTKKAVLEAKEKTKHNTGLTLVFALNYGGRKEIISAVQLIAERYKSGEISLDEISETHFNEYLFTANMPDPELLIRTSGEERLSNSLIWQCSYSEFVFIDEFWPDFNEESLAQCISIYQNRHRRFGGL,val_MD_idx005715,atp +val_WT_idx000524,val,O=C(O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MATFVELSTKAKMPIVGLGTWKSPLGKVKEAVKVAIDAGYRHIDCAYVYQNEHEVGEAIQEKIQEKAVKREDLFIVSKLWPTFFERPLVRKAFEKTLKDLKLSYLDVYLIHWPQGFKSGDDLFPKDDKGNAIGGKATFLDAWEAMEELVDEGLVKALGVSNFSHFQIEKLLNKPGLKYKPVTNQVECHPYLTQEKLIQYCHSKGITVTAYSPLGSPDRPWAKPEDPSLLEDPKIKEIAAKHKKTAAQVLIRFHIQRNVIVIPKSVTPARIVENIQVFDFKLSDEEMATILSFNRNWRACNVLQSSHLEDYPFNAEY,val_WT_idx000524,amp +val_WT_idx000085,val,CO,MSTAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICHTDDHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQNLSINPMLLLTGRTWKGAVYGGFKSKEGIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTVLTF,val_WT_idx000085,1-butanol +val_WT_idx006864,val,C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12,MLAAMGSLAAALWAVVHPRTLLLGTVAFLLAADFLKRRRPKNYPPGPWRLPFLGNFFLVDFEQSHLEVQLFVKKYGNLFSLELGDISAVLITGLPLIKEALIHMDQNFGNRPVTPMREHIFKKNGLIMSSGQAWKEQRRFTLTALRNFGLGKKSLEERIQEEAQHLTEAIKEENGQPFDPHFKINNAVSNIICSITFGERFEYQDSWFQQLLKLLDEVTYLEASKTCQLYNVFPWIMKFLPGPHQTLFSNWKKLKLFVSHMIDKHRKDWNPAETRDFIDAYLKEMSKHTGNPTSSFHEENLICSTLDLFFAGTETTSTTLRWALLYMALYPEIQEKVQAEIDRVIGQGQQPSTAARESMPYTNAVIHEVQRMGNIIPLNVPREVTVDTTLAGYHLPKGTMILTNLTALHRDPTEWATPDTFNPDHFLENGQFKKREAFMPFSIGKRACLGEQLARTELFIFFTSLMQKFTFRPPNNEKLSLKFRMGITISPVSHRLCAVPQV,val_WT_idx006864,isoprimeverose +val_WT_idx011126,val,O=[N+]([O-])c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,MAPLLAAAMNHAAAHPGLRSHLVGPNNESFSRHHLPSSSPQSSKRRCNLSFTTRSARVGSQNGVQMLSPSEIPQRDWFPSDFTFGAATSAYQIEGAWNEDGKGESNWDHFCHNHPERILDGSNSDIGANSYHMYKTDVRLLKEMGMDAYRFSISWPRILPKGTKEGGINPDGIKYYRNLINLLLENGIEPYVTIFHWDVPQALEEKYGGFLDKSHKSIVEDYTYFAKVCFDNFGDKVKNWLTFNEPQTFTSFSYGTGVFAPGRCSPGLDCAYPTGNSLVEPYTAGHNILLAHAEAVDLYNKHYKRDDTRIGLAFDVMGRVPYGTSFLDKQAEERSWDINLGWFLEPVVRGDYPFSMRSLARERLPFFKDEQKEKLAGSYNMLGLNYYTSRFSKNIDISPNYSPVLNTDDAYASQEVNGPDGKPIGPPMGNPWIYMYPEGLKDLLMIMKNKYGNPPIYITENGIGDVDTKETPLPMEAALNDYKRLDYIQRHIATLKESIDLGSNVQGYFAWSLLDNFEWFAGFTERYGIVYVDRNNNCTRYMKESAKWLKEFNTAKKPSKKILTPA,val_WT_idx011126,d-glucose +val_WT_idx000352,val,CC(C)=CCC/C(C)=C\CO,MAKSPETEHPVKALGWAATDNSGTFSPFNFSRRATGERDVQFRVLYCGVCHSDLHMVKNEWGVTHYPIVPGHEIVGIVTEVGSKVEKVKIGDKVGVGVLVGSCRQCDQCSNDLENYCYKQILTYGAPYLDGTIARGGYSDIMVADEHFIIRWPENFPLDAGAPLLCAGITTYSPLKYFGLDKPGLRVGVNGLGGLGHVAVKFAKAFGTKVTVISTSLSKKEEAMQHLGVDEFVVSTDPQQMQAAVGTLDGIIDTVSAPHPIVPLLSLLKPHGKLIVVGLPDKPLQLPVFPLIQGRRTIAGSGIGGLKETQEMIDFAAKNNIVADVEVIPIDYINTAMDRLLKSDVKYRFVIDVEKSLKPQ,val_WT_idx000352,nad+ +val_MD_idx003698,val,CSc1ccc(C)cc1,MAKKVAVIGAGVSGLISLKCCVDEGLEPTCFERTEDIGGVWRFKENVEDGRASIYQSVVTNTSKEMSCFSDFPMPEDFPNFLHNSKLLEYFRIFAKKFDLLKYIQFQTTVLSVRKCPDFSSSGQWKVVTQSNGKEQSAVFDAVMVCSGHHILPHIPLKSFPGMERFKGQYFHSRQYKHPDGFEGKRILVIGMGNSGSDIAVELSKNAAQVFISTRHGTWVMSRISEDGYPWDSVFHTRFRSMLRNVLPRTAVKWMIEQQMNRWFNHENYGLEPQNKYIMKEPVLNDDVPSRLLCGAIKVKSTVKELTETSAIFEDGTVEENIDVIIFATGYSFSFPFLEDSLVKVENNMVSLYKYIFPAHLDKSTLACIGLIQPLGSIFPTAELQARWVTRVFKGLCSLPSERTMMMDIIKRKEKRIDLFGESQSQTLQTNYVDYLDELALEIGAKPDFCSLLFKDPKLAVRLYFGPCNSYQYRLVGPGQWEGARNAIFTQKQRILKPLKTRALKDSSNFSVSFLLKILGLLAVVVAFFCQLQWS,val_MD_idx003698,vitamin d3 +val_WT_idx000294,val,OC[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO,AKPAAENLSLVVHGPGDLRLENYPIPEPGPNEVLLKMHSVGICGSDVHYWQGRIGDFVVKKPMVLGHEASGTVVKVGSLVRHLQPGDRVAIQPGAPRQTDEFCKIGRYNLSPTIFFCATPPDDGNLCRFYKHNANFCYKLPDNVTFEEGALIEPLSVGIHACRRAGVTLGNKVLVCGAGPIGLVNLLAAKAMGAAQVVVTDLSASRLSKAKEVGADFILEISNESPEEIAKKVEGLLGSKPEVTIECTGVETSIQAGIYATHSGGTLVLVGLGSEMTSVPLVHAATREVDIKGVFRYCNTWPMAISMLASKSVNVKPLVTHRFPLEKALEAFETSKKGLGLKVMIKCDPSDQNP,val_WT_idx000294,retinol +val_WT_idx010135,val,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MASTVDSNFFSSVPALHSNLGLLSPDQIELAKILLENGQSHLFQQWPELGVDDKEKLAFFDQIARLNSSYPGGLAAYIKTAKELLADSKVGKNPYDGFSPSVPSGENLTFGTDNFIEMEKRGVVEARNAAFVLVAGGLGERLGYNGIKVALPRETTTGTCFLQHYIESILALQEASNKIDSDGSERDIPFIIMTSDDTHSRTLDLLELNSYFGMKPTQVHLLKQEKVACLDDNDARLALDPHNKYSIQTKPHGHGDVHSLLYSSGLLHKWLEAGLKWVLFFQDTNGLLFNAIPASLGVSATKQYHVNSLAVPRKAKEAIGGISKLTHVDGRSMVINVEYNQLDPLLRASGFPDGDVNCETGFSPFPGNINQLILELGPYKDELQKTGGAIKEFVNPKYKDSTKTAFKSSTRLECMMQDYPKTLPPTARVGFTVMDIWLAYAPVKNNPEDAAKVPKGNPYHSATSGEMAIYRANSLILQKAGVKVEEPVKQVLNGQEVEVWSRITWKPKWGMIFSDIKKKVSGNCEVSQRSTMAIKGRNVFIKDLSLDGALIVDSIDDAEVKLGGLIKNNGWTMESVDYKDTSVPEEIRIRGFRFNKVEQLEKKLTQPGKFSVED,val_WT_idx010135,beta-ionol +val_WT_idx001342,val,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MKEQITICGAGLVGSLLAVYLIERGFSVRVFEKRKDPRKNEADAGRSINLAISHRGIHALKDAQTGLEKEALKLAVPMYGRAIHDLHGHVSFQAYGEASQHINSIGRGALNKLLITTAENLGVHFLFEHTCTDYHAAGEQWLFSDITGNTVATQSKEIVIGADGAFSIVRSFLSKQQQPQPQIETLEYGYKELEIASAHTETITNNQALHIWPRERFMLIALPNEDGSYTATLFLPLKGEISFEALQSDQDIQLFFKKYFPDTENLFPDLTEQFYRHPTSKLFTIHSSNWFNAHTLLIGDAAHALVPFYGQGMNAGFEDCRILAEIIDGKSKTNWSEIFAEFYNQRKENADAISDLALQNFIEMRDHVADASFLLRKKIEKHLHQELEDAFIPQYTMVSFTDISYKEAMETGLLHQKILDEIMAIPDIEAAWPTEELKNKVITVTKKYI,val_WT_idx001342,nadph +val_WT_idx010895,val,O=P(O)(OCC(O)CO)OCC(O)CO,MSNWPYPRIVAHRGGGKLAPENTLASIDVGAKYGHKMIEFDAKLSKDGEIFLLHDDNLERTSNGWGVAGELNWQDLLRVDAGSWYSKMFKGEPLPLLSQVAERCREHGMMANIEIKPTTGTGPLTGKMVALAARELWAGMTPPLLSSFEIDALEAAQQAAPELPRGLLLDEWRDDWRELTARLGCVSIHLNHKLLNKARVMQLKDAGLRILVYTVNKPQRAAELLRWGVDCICTDAIDVIGPNFTAQ,val_WT_idx010895,cinnamyl alcohol +val_WT_idx000071,val,CCCCCCCCO,MGTKGKVIKCKAAIAWEAGKPLCIEEVEVAPPKAHEVRIQIIATSLCHTDATVIDSKFEGLAFPVIVGHEAAGIVESIGPGVTNVKPGDKVIPLYAPLCRKCKFCLSPLTNLCGKISNLKSPASDQQLMEDKTSRFTCKGKPVYHFFGTSTFSQYTVVSDINLAKIDDDANLERVCLLGCGFSTGYGAAINNAKVTPGSTCAVFGLGGVGLSAVMGCKAAGASRIIGIDINSEKFVKAKALGATDCLNPRDLHKPIQEVIIELTKGGVDFALDCAGGSETMKAALDCTTAGWGSCTFIGVAAGSKGLTIFPEELIIGRTINGTFFGGWKSVDSIPKLVTDYKNKKFNLDALVTHTLPFDKISEAFDLMNQGKSVRTILIF,val_WT_idx000071,nad+ +val_WT_idx001705,val,CCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MALRGVSVRLLSRGPGLHVLRTWVSSAAQTEKGGRTQSQLAKSSRPEFDWQDPLVLEEQLTTDEILIRDTFRTYCQERLMPRILLANRNEVFHREIISEMGELGVLGPTIKGYGCAGVSSVAYGLLARELERVDSGYRSAMSVQSSLVMHPIYAYGSEEQRQKYLPQLAKGELLGCFGLTEPNSGSDPSSMETRAHYNSSNKSYTLNGTKTWITNSPMADLFVVWARCEDGCIRGFLLEKGMRGLSAPRIQGKFSLRASATGMIIMDGVEVPEENVLPGASSLGGPFGCLNNARYGIAWGVLGASEFCLHTARQYALDRMQFGVPLARNQLIQKKLADMLTEITLGLHACLQLGRLKDQDKAAPEMVSLLKRNNCGKALDIARQARDMLGGNGISDEYHVIRHAMNLEAVNTYEGTHDIHALILGRAITGIQAFTASK,val_WT_idx001705,3-hydroxypyruvate +val_WT_idx001011,val,COc1ccccc1O,MTDIIERITDGLAGAARDAAPAAADGELTPYAAPLTVPPVLRPDSTDVLRETEIALRPTWVRLHPQLPPTLMWGYGGSVPGPTVEVRRGQRVRIAWTNRIPKGSEYPVTAVEVPAANPNPSTEPGRGGVPPIADVAALPAWTVTHLHGAQTGGGNDGWADNAVGYGDAQLSEYPNDHQAVQWWYHDHAMNVTRWNVHTGLYGTYLVRDDEEDALQLPSGKREIPLLIADRNLDTDEDGALNGRLLHKTVIVQEKNPETGKPVSVPFAGPYTTVNGRIWPYAEVDAAWHRFRLVNASNARIYDLVLIDEDDNPVPGVLHQIGSDGGLLPRPVPVDFDEALPTLTVAPAERMDLLIDFRALAGRRLRLVNKGAGQAPGVPDPANNVRYPHVMEFRVGECGTDDPFELPEVLSGSFRRLTHDIEHGHRLIVLTPPATKGGGGHPEIWEMTEVEDAEQVELPADGVIQLMSSEGALKTYRRTSRTFNDGLGFTVAEGSYEQWSFLNLAVNPPVVHPMHIHLADFQILGRDTYDVSGFDVTAGGTRAPLAPDPATPVPLPPNERGYKDVFRALPGQMLRVMGRFDGAYGRFMYHCHLLEHEDMGMMRPFVVMPAEAMKFDHGAGHGGHGGHGGHGG,val_WT_idx001011,4-benzoylpyridine +val_WT_idx010547,val,COC(=O)/C=C/c1ccc(O)c(O)c1,ASLQQVSNFGSNPTNINMHIYVPDRLASKPPIIVALHPCGGNAQQWFSGTRLPQYADSHGFILIYPSTPHMSNCWDVQNPASLTHGAGGDALGIVSMVNYAINRYGADRDRVYAMGFSSGGMMTNVLAGSYPDVFEAGAAYSGVPHACFLGAPAATPFSPNQTCAQGLQKTPEEWGNLVRNSYPGYNGRRPRMQITHGLNDWLVRPQCAYETLKQWSNVLGLELTRQVTSGQWTQHIYGDGTKLVGYFGQGVGHEPSVNEEQLLRFFGIIN,val_WT_idx010547,d-glucose 6-phosphate +val_WT_idx008128,val,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MSPERSQEESPEGDTERTERKPMVKDAFKDISIYFTKEEWAEMGDWEKTRYRNVKMNYNALITVGLRATRPAFMCHRRQAIKLQVDDTEDSDEEWTPRQQVKPPWMAFRGEQSKHQKGMPKASFNNESSLRELSGTPNLLNTSDSEQAQKPVSPPGEASTSGQHSRLKLELRRKETEGKMYSLRERKGHAYKEISEPQDDDYLYCEMCQNFFIDSCAAHGPPTFVKDSAVDKGHPNRSALSLPPGLRIGPSGIPQAGLGVWNEASDLPLGLHFGPYEGRITEDEEAANSGYSWLITKGRNCYEYVDGKDKSSANWMRYVNCARDDEEQNLVAFQYHRQIFYRTCRVIRPGCELLVWSGDEYGQELGIRSSIEPAESLGQAVNCWSGMGMSMARNWASSGAASGRKSSWQGENQSQRSIHVPHAVWPFQVKNFSVNMWNAITPLRTSQDHLQENFSNQRIPAQGIRIRSGNILIHAAVMTKPKVKRSKKGPNS,val_WT_idx008128,phosphoenolpyruvate +val_WT_idx007328,val,N[C@@H](Cc1ccc(O)c(I)c1)C(=O)O,MKQKPAFIPYAGAQFEPEEMLSKSAEYYQFMDHRRTVREFSNRAIPLEVIENIVMTASTAPSGAHKQPWTFVVVSDPQIKAKIRQAAEKEEFESYNGRMSNEWLEDLQPFGTDWHKPFLEIAPYLIVVFRKAYDVLPDGTQRKNYYVQESVGIACGFLLAAIHQAGLVALTHTPSPMNFLQKILQRPENERPFLLVPVGYPAEGAMVPDLQRKDKAAVMVVY,val_WT_idx007328,cefoxitin +val_MD_idx006347,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKVLSQEERQKLFLENIFPYKHKIPRNVYEKQKHYLQIELLKFQKWVKENNKKVLIIFEGRDAAGKGGTIKRMMEHLNPRGAKVIALEKPSEQERNQWYFQRYIEHLPSGGEIVLFDRSWYNRAGVERVMGFCTEREYFLFLEQAPQLEKMLVDSGTMIIKFWFSVSQQEQKNRFAARESHPLKQWKLSPIAKASLDKWDDYTEAKERMFIYTDKPYAPWVIVKSDDKKRARLNAIRYILNNVDYDNKDHEVAIPPDPLIVGTSSKIYK,val_MD_idx006347,dephospho-coa +val_MD_idx000299,val,O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MQIGLVGLGRMGLNLALNMLDHGHEVIGYATTRATVDKAAAQGVKGTCSLEEMVGKLVAPRLVWLMIPAGKAVDEVIEQLVPSLAPGDIIVDGGNSHYRDTLRRYKFLKARGIRFADSGTSGGVEGARHGACCMVGAEDEVFAYLEPLFKDITVPGGYLHTGPPGSGHYVKMVHNGIEYGMMQAIGEGMEVLASAPFKLDLKEVARVWRHGSVIRGWLMDLMENALAKDNTLDGIKDIAYSSGEGLWTVEEALRLKVPAPVITAALVMRYRSEQEESFATKVVAALRHEFGGHDVARK,val_MD_idx000299,4-oxoretinal +val_MD_idx000893,val,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,STPAITLENPDIKYPLRLIDKEVVNHDTRRFRFALPSPEHILGLPVGQHIYLSARIDGNLVIKPYTPVSSDDDKGFVDLVIKVYFKDTHPKFPAGGKMSQYLESMKIGDTIEFRGPNGLLVYQGKGKFAIRPDKKSSPVIKTVKSVGMIAGGTGITPMLQVIRAIMKDPDDHTVCHLLFANQTEKDILLRPELEELRNEHSARFKLWYTVDRAPEAWDYSQGFVNEEMIRDHLPPPEEEPLVLMCGPPPMIQYACLPNLERVGHPKERCFAF,val_MD_idx000893,nadph +val_WT_idx002009,val,O[C@H](CS)[C@@H](O)CS,MAFNIITPGRVYSATSLTFVSTIKAAFVKPPLASPSRRNLLRFSSSPLSFPSLRRGFHGGRIVAMGSSAPESVNKPEEEWRAILSPEQFRILRQKGTEYPGTGEYNKVFDDGIYCCAGCGTPLYKSTTKFDSGCGWPAFFDGLPGAITRTPDPDGRRIEITCAACGGHLGHVFKGEGFPTPTDERHCVNSISLKFTPENPTL,val_WT_idx002009,l-malate +val_MD_idx002634,val,O=C/C=C/c1ccc(O)cc1,MGIMEAERKTTGWAARDPSGILSPYTYTLRETGPEDVNIRIICCGICHADLHQTKNDLGMSNYPMVPGHEVVGEVVEVGSDVSKFTVGDIVGVGCLVGCCGGCSPCERDLEQYCPKKIWSYNDVYINGQPTQGGFAKATVVHQKFVVKIPEGMAVEQAAPLLCAGVTVYSPLSHFGLKQPGLRGGILGLGGVGHMGVKIAKAMGHHVTVISSSNKKREEALQDLGADDYVIGSDQAKMSELADSLDYVIDTVPVHHALEPYLSLLKLDGKLILMGVINNPLQFLTPLLMLGRKVITGSFIGSMKETEEMLEFCKEKGLSSIIEVVKMDYVNTAFERLEKNDVRYRFVVDVEGSNLDA,val_MD_idx002634,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +val_MD_idx002258,val,N[C@H](CC(=O)O)C(=O)O,MKTIGILGGMGPLATAELFRRIVIKTPAKRDQEHPKVIIFNNPQIPDRTAYILGKGEDPRPQLIWTAKRLEECGADFIIMPCNTAHAFVEDIRKAIKIPIISMIEETAKKVKELGFKKAGLLAATGTIVSGVYEKEFSKYGVEIMTPTEDEQKDVMRGIYEGVKAGNLKLGRELLLKTAKILEERGAECIIAGCTEVSVVLKQDDLKVPLIDPMDVIAEVAVKVALEK,val_MD_idx002258,nadp+ +val_MD_idx004181,val,CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,MSWWWAGAIGAAKKRLEEDDAQPKHSSVALIVGVTGIIGNSLAEILPLADTPGGPWKVYGVARRTRPAWHEDNPINYVQCDISDPDDSQAKLSPLTDVTHVFYVTWANRSTEQENCEANSKMFRNVLDAVIPNCPNLKHISLQTGRKHYMGPFESYGKIESHDPPYTEDLPRLKYMNFYYDLEDIMLEEVEKKEGLTWSVHRPGAIFGFSPYSMMNLVGTLCVYAAICKHEGKVLRFTGCKAAWDGYSDCSDADLIAEHHIWAAVDPYAKNEAFNVSNGDVFKWKHFWKVLAEQFGVGCGEYEEGVDLKLQDLMKGKEPVWEEIVRENGLTPTKLKDVGIWWFGDVILGNECFLDSMNKSKEHGFLGFRNSKNAFISWIDKAKAYKIVP,val_MD_idx004181,ferricenium hexafluorophosphate +val_WT_idx013447,val,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,MAAFTPEAFKKEFIAILDYWEKYGLDSEKGGFYGRVNYENQPVKDAAKSVVLTGRILWTFSLAHRLLKEAKYLTLADRAYQQLARHFFDPEHGGVYWSVNADGSPLETKKQIYGNAFAMYGLAEYYRVTHFKPALEKAQSLFEIIEKHAFDPVNGGYREAFARDWSATDDYILSKSPWNKSMNTHLHLVEAYTNLYSVWPDARLKKQTAGMLDTIITRIVNPKTETMQLFFDEQWKAKDNIVSYGHDIEASWLLFETAEILHDEKLIGRMKQKSIAMAATAAKGLGADGALNYEYDPETKHTQTDRSWWVVAEQLVGFYNAYQLTKDAQFKTKAEKSWDYIVNEFIDHERGEWFGTVKEDGTPVKGDKINFWKCPYHNARACAEMWRRTGKA,val_WT_idx013447,4-amino-3-methylbenzoic acid +val_WT_idx009338,val,NCCCC(=O)O,MGISRFLRSNLRTQLVSSTKYAAVSRSPQEHLFMVPFLARSYSTGSSVQKEEPTTVEKGLGFKGHDMLAPFTPGWQSTDLHPLIIEKSEGSYAYDSNGKKYLDALAGLWCTALGGNEPRLVAAATKQLNTLPFYHSFWNRTTRPSLDLAKELLETFTATKMAKAFFTNSGSEANDTQVKLVWYYNNALGRPDKKKFIARHKSYHGSTLIAASLSGLPALHQKFDLPAPFVLHTDCPHYWRHHLPGETEEEFSTRLANNLENLILKEGPETIAAFIAEPVMGAGGVITPPATYFEKVQAVVKKYDILFIADEVICAFGRLGYMYGCDKYNIKPDLVSVAKALSSAYMPIGAVLVSPEVSDVIHSQSSKLGSFSHGFTYSGHPVACAVAIETLKIYKERNIVEQVRSIAPRFQDGVKAFSDSPIIGEIRGTGLILGTEFTDNKSPNDPFPAEWGVGAYFGAQCEKHGMLIRVAGDNIMMSPPFIMTPSEVDELISLYGKALKDTEEYVKELKSKQK,val_WT_idx009338,2-methylpropanoyl-coa +val_MD_idx004387,val,CSCC[C@H](N)C(=O)O,MRDVFEMMDRYGHEQVIFCRHPQTGLKAIIALHNTTAGPALGGCRMIPYASTDEALEDVLRLSKGMTYKCSLADVDFGGGKMVIIGDPKKDKSPELFRVIGRFVGGLNGRFYTGTDMGTNPEDMSIIYQESKSFAGLPKSYGGKGDTSIPTALGVFHGMRATARFLWGTDQLKGRVVAIQGVGKVGERLLQLLVEVGAYCKIADIDSVRCEQLKEKYGDKVQLVDVNRIHKESCDIFSPCAKGGVVNDDTIDEFRCLAIVGSANNQLVEDRHGALLQKRSICYAPDYLVNAGGLIQVADELEGFHEERVLAKTEAIYDMVLDIFHRAKNENITTCEAADRIVMERLKKLTDIRRILLEDPRNSARR,val_MD_idx004387,l-methionine +val_WT_idx012456,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MVSRKRGGGGGVAMAVAMLLAAASASRPSSSLEGFQPLSKIAVHKATVDLHGSAFVSATPALLGDQGEDTEWVTVKYGWANPSADDWIAVFSPADFISGSCPNPSRYPDEPLLCTAPIKYQFANYSANYVYWGKGSIRFQLINQRYDFSFALFTGGLENPKLVAVSEAISFKNPKAPVYPRLAQGKSYDEMTVTWTSGYDISEAYPFVEWGMVVAGAAAPTRTAAGTLTFNRGSMCGEPARTVGWRDPGFIHTAFLRDLWPNKEYYYKIGHELSDGSIVWGKQYTFRAPPFPGQNSLQRIIVFGDMGKAERDGSNEFANYQPGSLNTTDRLVEDLDNYDIVFHIGDLPYANGYISQWDQFTAQVAPITAKKPYMIASGNHERDWPNTGGFFDVKDSGGECGVPAETMYYYPAENRANFWYKVDYGMFRFCIADSEHDWREGTDQYKFIEQCLSTVDRKHQPWLIFAAHRVLGYSSNWWYADQGSFEEPEGRESLQRLWQRHRVDVAFFGHVHNYERTCPMYQSQCVSGERRRYSGTMNGTIFVVAGGGGSHLSDYTSAIPKWSVFRDRDFGFVKLTAFNHSSLLFEYKKSSDGKVYDSFTVERDYRDVLSCVHDSCLPTTLAS,val_WT_idx012456,cortisone +val_MD_idx002340,val,O=P(O)(O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,MFKAVLFDLDGVITDTAEYHFRAWKALAEEIGINGVDRQFNEQLKAVSREDSLQKILDLADKKVSAEEFKELAKRKNDNYVKMIQDVSPADVYPGILQLLKDLRSNKIKIALASASKNGPFLLEKMNLTGYFDAIADPAEVAASKPAPDIFIAAAHAVGVAPSESIGLEDSQAGIQAIKDSGALPIGVGRPEDLGDDIVIVPDTSYYTLEFLKEVWLQKQK,val_MD_idx002340,4-chlorobenzaldehyde +val_MD_idx004949,val,C[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(O)nc(=N)[nH]c43)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1N,MAIAPNTRVLVAGYGLPAEFCVTTLIGMGVEIDKIAVATHREDNRNCGLHSMLRLRNIQFTTAAANSEEFYEFGANFAPDMIISMHYRSLIPGRFLKLAKKGSVNLHPSLLPAYRGTNSVAWVIINGESETGFSYHRMDENADTGAILLQERISVEETDTAFSLFHRQIARAMLRLEEVILKLDQGDPGFAQLGEASYYARELPFGGVIDPRWSEVQIDRFIRAMFFPPFPPAVLKIDGKVYYVPSIDIYRSLMRGIPS,val_MD_idx004949,phosphate +val_WT_idx003157,val,[Mg+2],MTKNQALRAALDSGRLFTAMAAHNPLVAKLAEQAGFGGIWGSGFELSASYAVPDANILSMSTHLEMMRAIASTVSIPLIADIDTGFGNAVNVHYVVPQYEAAGASAIVMEDKTFPKDTSLRTDGRQELVRIEEFQGKIAAATAARADRDFVVIARVEALIAGLGQQEAVRRGQAYEEAGADAILIHSRQKTPDEILAFVKSWPGKVPLVLVPTAYPQLTEADIAALSKVGIVIYGNHAIRAAVGAVREVFARIRRDGGIREVDAALPSVKEIIELQGDERMRAVEARYLK,val_WT_idx003157,h2o2 +val_MD_idx000286,val,O=C(O)CCC(=O)C(=O)O,MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRLLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM,val_MD_idx000286,1-octanol +val_WT_idx006860,val,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O,MLAAMGSLAAALWAVVHPRTLLLGTVAFLLAADFLKRRRPKNYPPGPWRLPFLGNFFLVDFEQSHLEVQLFVKKYGNLFSLELGDISAVLITGLPLIKEALIHMDQNFGNRPVTPMREHIFKKNGLIMSSGQAWKEQRRFTLTALRNFGLGKKSLEERIQEEAQHLTEAIKEENGQPFDPHFKINNAVSNIICSITFGERFEYQDSWFQQLLKLLDEVTYLEASKTCQLYNVFPWIMKFLPGPHQTLFSNWKKLKLFVSHMIDKHRKDWNPAETRDFIDAYLKEMSKHTGNPTSSFHEENLICSTLDLFFAGTETTSTTLRWALLYMALYPEIQEKVQAEIDRVIGQGQQPSTAARESMPYTNAVIHEVQRMGNIIPLNVPREVTVDTTLAGYHLPKGTMILTNLTALHRDPTEWATPDTFNPDHFLENGQFKKREAFMPFSIGKRACLGEQLARTELFIFFTSLMQKFTFRPPNNEKLSLKFRMGITISPVSHRLCAVPQV,val_WT_idx006860,pugnac +val_WT_idx013851,val,O=C(O)/C=C/c1ccc(O)c(O)c1,MDTITKQKEEFIFRSKLPDIDIPRGLPLHSYVFENFSKYPSKPCLINGANGDIYTYSDVELTARRAASGLNKLGIQQGDVIMLILPSSPEFVLAFLGASHRGAITTAANPFSTPAELAKQAKASKAKLLITQACYYDKVKDYAQENDVKVMCVDSAPDVCLHFSDLTQADDDDMPQVDISPDDVVALPYSSGTTGLPKGVMLTHRGLITSVAQQVDGDNPNLYFHREDVILCVLPMFHIYALNSIMLCGLRAGAAILIMPKFEIGSLLGLIEKYKVSIAPVVPPVMLAIAKSPDLDKHDLSSLRMLKSGGSPLGKELEDTVRAKFPQARLGQGYGMTEAGPVLAMCLAFAKEPFDIKPGACGTVVRNAEMKIVDPETGSSLPRNLPGEICIRGDQIMKGYLNDPEATSRTIDNDGWLHTGDIGFIDDDDELFIVDRLKELIKYKGFQVAPAELEALLQAHTGISEAAVVGMKDEDAGEIPVAFVIKSENSQVTEEEIMQYISKQVIFYKKIKRVFFVEAIPKAPSGKILRKNLRERLAGGLQK,val_WT_idx013851,desvancosaminyl-vancomycin +val_MD_idx003127,val,C[C@@H](O)[C@@H](C)O,MTKIITSPSKFIQGPDELSRLSAYTERLGKKAFIIADDFVTGLVGKTVEESYAGKETGYQMALFGGECSKPEIERLCEMSKSEEADVVVGIGGGKTLDTAKAVGYYNNIPVIVAPTIASTDAPTSALSVIYKENGEFEEYLMLPLNPTFVIMDTKVIASAPARLLVSGMGDALATYFEARATKRANKTTMAGGRVTEAAIALAKLCYDTQILEGLKAKLAAEKHLVTEAVEKIIEANTYLSGIGSESGGLAAAHAIHNGLTVLEETHHMYHGEKVAFGTLAQLILEDAPKAEIEEVVSFCLSVGLPVTLGDLGVKELNEEKLRKVAELSCAEGETIYNMPFEVTPDLVYAAIVTADSVGRYYKEKWA,val_MD_idx003127,h2o2 +val_WT_idx008722,val,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MDWMLTENGYDSSLAATLGNKFFIGNGYLGIRGTLEEYEKDQLVAINLSGIYDQVEKKFREPINAPNALYTYIEIAGERIGLPNSETKSHQITLDFAHGLFGRKTSYPTKDGEITVESERFCCMEQPHIICMKYCIHTGVDMEVTLVSGIDADVWDINGPHLNNVKFSSSSKEENTFELSVHANTSEKRIGINVWEITSLRILDDIIPDCLEQRKKQQYTHEVVKAESKILNRFTISLPANGMVCFYKYIGIYTEKDSALYERENKELLHHALLQGYGTLKSDHMEWWKKCWERDQVVLEGDEEAMQALNYSLYHLICIAPRHSKSMSIPARGLSGQTYKGAVFWDTEMFLLPFYLYTEPKVARSLVKYRIDTLVGAKKKAKEYGYLGAFYAWESQEGGYEACSDYNVIDVFTERPMRTYFRDKQIHISSAVVYGLMSYVHTTNDYSVLEEGGVEVVLECAQFYYSMLLQKVPFGQFELHDVVGPDEYHERVNNNFYTNRMAKFTFDMAVELIQNISKLSKETQNKLAKQYGLSALLTKFEEASKRIYLKDPDKYTKLIEQFDGYYKLKDSTLDEVRSKVIHPKEYWGGAYGVAADTKIIKQADVVTTLALFREEYEQDALQKNWDYYEPRTEHGSSLSACMYALLACYCGNPDQAYPFFLKSAMADLKGGGKEWAGLLYIGGTHPAAAGGAYMTAVYGFAGLTIKEGSIAVKPCLPSSITKLSFLVQIGEKKYRVTVTKEEAFAVCI,val_WT_idx008722,n(omega)-(l-arginino)succinate +val_WT_idx006438,val,Nc1c(S(=O)(=O)O)cc(Nc2ccc(S(=O)(=O)O)c(N=c3[nH]c(Cl)nc(=Nc4cccc(S(=O)(=O)O)c4)[nH]3)c2)c2c1C(=O)c1ccccc1C2=O,MALTEKDLKNLPEDGIDSENPGKYRNLLNDLQGNILKGHGRDHSVHLFLQFKPEQVEVVKQWIQSFAQTYITSAKKQADEAFKYRQKGVSGDVFANFFLSRHGYEYLEIEPFQIPGDKPFRMGMKNEEIRSSLGDPKIATWELGFQSEIHALVLIADDDIVDLLQIVNQITQKLRQIAEIVHREDGFILRNQAGQIIEHFGFVDGVSQPLFMKRDVVRERVNNCDFDKWDPKAPLDSILVEDPNGNTKDSYGSYLVYRKLEQNVKAFREDQRKLAQKLNIQENLAGALIVGRFADGTPVTLSDIPTYAVTPTNNFNYDGDLAATKCPFHSHTRKTNPRGDTARLLTTDGHFDEAFKEERGHRITRRAVSYGENNPSKEPVSGSGLLFLCFQSNIENQFNFMQSRWANPQNFVQVNTGPDPLIGQPSGTQKWPKKWGEPETEEYNFQLWINMKGGEYFFAPSISFLKTLA,val_WT_idx006438,thiosulfate +val_WT_idx009165,val,CI,MGLELYLDLLSQPCRAVYIFAKKNDIPFELRIVDLIKGQHLSDAFAQVNPLKKVPALKDGDFTLTESVAILLYLTRKYKVPDYWYPQDLQARARVDEYLAWQHTTLRRSCLRALWHKVMFPVFLGEPVSPQTLAATLAELDVTLQLLEDKFLQNKAFLTGPHISLADLVAITELMHPVGAGCQVFEGRPKLATWRQRVEAAVGEDLFQEAHEVILKAKDFPPADPTIKQKLMPWVLAMIR,val_WT_idx009165,chorismate +val_WT_idx004816,val,O=C(CO)[C@H](O)[C@H](O)CO,MPQPVPTANRLLDLFSLKGKVVVVTGASGPRGMGIEAARGCAEMGADLAITYSSRKEGAEKNAEELTKEYGVKVKVYKVNQSDYNDVERFVNQVVSDFGKIDAFIANAGATANSGVVDGSASDWDHVIQVDLSGTAYCAKAVGAHFKKQGHGSLVITASMSGHVANYPQEQTSYNVAKAGCIHLARSLANEWRDFARVNSISPGYIDTGLSDFIDEKTQELWRSMIPMGRNGDAKELKGAYVYLVSDASSYTTGADIVIDGGYTTR,val_WT_idx004816,"5,10-methylenetetrahydrofolate" +val_MD_idx005214,val,O=CC(=O)O,MTKVETRLEILDVTLRDGEQTRGVSFSTSEKLNIAKFLLQKLNVDRVEIASARVSKGELETVQKIMEWAATEQLTERIEILGFVDGNKTVDWIKDSGAKVLNLLTKGSLHHLEKQLGKTPKEFFTDVSFVIEYAIKSGLKINVLLEDWSNGFRNSPDYVKSLVEHLSKEHIERIFLPDTLGVLSPEETFQGVDSLIQKYPDIHFEFHGHNDYDLSVANSLQAIRAGVKGLHASINGLGERAGNTPLEALVTTIHDKSNSKTNINEIAITEASRLVEVFSGKRISANRPIVGEDVFTQTAGVHADGDKKGNLYANPILPERFGRKRSYALGKLAGKASISENVKQLGMVLSEVVLQKVLERVIELGDQNKLVTPEDLPFIIADVSGRTGEKVLTIKSCNIHSGIGIRPHAQIELEYQGKIHKEISEGDGGYDAFMNALTKITNRLGISIPKLIDYEVRIPPGGKTDALVETRITWNKSLDLEEDQTFKTMGVHPDQTVAAVHATEKMLNQILQPWQI,val_MD_idx005214,alpha-d-glucose 1-phosphate +val_WT_idx013610,val,O=C[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO,MSNERLNVFIGEKRFVEDYPKVGIRPTIDGRYGGVRESLEEQTWRLAKSVAEFIEKNVYLPNGGKVKCVLPPRCIGGVVEARMADELFKKEGVGLSITVTPCWCYGSETMDMTLDIPKAVWGFNGTERPGAVYLAAVSAAHNQKGLPVFKIYGKDVQDKDDFSIPQDVQEKILKFVKSALAVSIMKNKSYLSIGNVSMGIAGSIVDPDFFEDYLGMRVEYVDMSEIIRRIEEKIYDQEEFERAIQWVRNNCKEGEDPNPPEKRVDRKKKDEVWEFVVKMAIITRDLMIGNKKLEALGYPEEALGHNAILAGFQGQRQWTDHFPNGDFMETILNSSFDWNGLRQPYILATENDSLNGVCMLFGHLLTNTAQIFADVRTYWSEGAIYRVTGWKPEGLAQNGVIHLINSGSAALDGTGQQEIDGKPAIKPFWEITEEEVRKCLETTRFCYANLGYFRGGGFSTKFVTRGGMPVTISRLNIVKGLGPVLQIAEGWTVELPPNVHEILDRRTDPTWPTTWFVPKLTGKGAFKSAYSVMENWGANHCAITYGHVGDLFITLATMLRIPVCMHNVEEERIFRPSAWSAFGTEDLEGADFRACKNFGPLYKK,val_WT_idx013610,h-gln-glu-oh +val_MD_idx006201,val,N=c1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2[nH]1,MATPPKRSCPSFSASSEGTRIKKISIEGNIAAGKSTFVNILKQLCEDWEVVPEPVARWCNVQSTQDEFEELTMSQKNGGNVLQMMYEKPERWSFTFQTYVCLSMIRAQLASLNGKLKDAEKPVLFFERSVYSARYIFASNLYESECMNETEWTIYQDWHDWMNNQFGQSLELDGIIYLQATPETCLHRIYLRGRNEEQGIPLEYLEKLHYKHESWLLHRTLKTNFDYLQEVPILTLDVNEDFKDKYESLVEKVKEFLSTL,val_MD_idx006201,ump +val_WT_idx000741,val,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MAKVSLEKDKIKFLLVEGVHQKALESLRAAGYTNIEFHKGALDDEQLKESIRDAHFIGLRSRTHLTEDVINAAEKLVAIGCFCIGTNQVDLDAAAKRGIPVFNAPFSNTRSVAELVIGELLLLLRGVPEANAKAHRGVWNKLAAGSFEARGKKLGIIGYGHIGTQLGILAESLGMYVYFYDIENKLPLGNATQVQHLSDLLNMSDVVSLHVPENPSTKNMMGAKEISLMKPGSLLINASRGTVVDIPALCDALASKHLAGAAIDVFPTEPATNSDPFTSPLCEFDNVLLTPHIGGSTQEAQENIGLEVAGKLIKYSDNGSTLSAVNFPEVSLPLHGGRRLMHIHENRPGVLTALNKIFAEQGVNIAAQYLQTSAQMGYVVIDIEADEDVAEKALQAMKAIPGTIRARLLY,val_WT_idx000741,l-threitol +val_WT_idx010295,val,CCCCCCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1,MPLDPRIKELLESGFIVPIGKASVDEVRKIFRQLASAAPKVEVGKVEDIKIPGSEANINARVYLPKANGPYGVLIYLHGGGFVIGDVESYDPLCRAITNACNCVVVSVDYRLAPEYKFPSAVIDSFDATNWVYNNLDKFDGKMGVAIAGDSAGGNLAAVVALLSKGKLNLKYQILIYPAVGFDSVSRSMIEYSDGFFLTREHIEWFGSQYLRSPADLLDFRFSPILAQDLSGLPPALIITAEYDPLRDQGEAYANRLLQAGVPVTSVRFNNVIHGFLSFFPLIEQGRDAISLIGSVLRRTFYDKS,val_WT_idx010295,nadh +val_WT_idx010297,val,CCCCCCCCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1,MEICTKGSRKHLTSRASEPSYNVPENQYVLYVVSSTLSIVKQLVKVAESKKSRFSGAIEKLNERLDSLKDYRIINRDLVVKDLERLKKRFDTEVINAELSEQLAKINVNLSRSYSEKGYLRLEKATGSENEWWAKIKPSQNDDWQQFEPDGYTIFSSRDHYASLFKSYSDYEIEAKIPLPLRRGKAVVLYPEYISRICVLPESRSIQREQENFTKLRDKGIALSKKDWQAKLTTDELAEQEKERATINKRLGYFATEHEKVGIVHKALEPKLKPFQQIEKEWRQCKVKSKSTFPNSMTFVQNPAYQAVHSGFKKLKEQIGLADEDILLSLEKIEAIGLVNMPLLYERWCLLQIIKVLTQAFRYQPEDNWKRKLIANIQGNEEQISIQFFNPSVSRAITLQYEPFLANGKRPDFVLDVEAITKSGNQISKRLVVDAKYYSAAYLKQRGGIGGVIHELYNGKDYSECQENSVFVLHPVLDAVEKVVSPQEWAKDSYLGELSMFDWEPAHHQRQATNYGAVCANPMKSQRYLDEIQRMLGMFLQYGIEDNTSFRGASDDTHAVNFCVSCGSEKVVDVTKSMSSNNQKRWYRCNECTHFTVYTHCGTCNTRLIKNGEYWTYLSLMPMSSINIKCPNCESPV,val_WT_idx010297,glyoxylate +val_WT_idx005609,val,C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,MDLKHHYLELNDGHFIPILGFGTYAPEEVPKSMAREATKLAIEAGFRHIDSAYLYQNEKEIGLAIQSKIADGTVKREDIFYTSKLWCTFHLPEMVQPTLERCLKEVQLDYVDLYLIHFPIPLKPGEETIPRDEHGNLLYDTVDICDTWEAMEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYLNQSKMLNFCKSNNIALVAYFALGAQRDTWMDQSAPVLLEDPVLCALAKKYKRSPAQIALRYQLQRGVVVLAKSFNEKRIKENIQVFDFQLTSEDMKTIDGLNRNLRYNAGSYFDGHPNHPFSDEY,val_WT_idx005609,atp +val_MD_idx001648,val,Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)nc1O,MKEFYLTVEQIGDSIFERYIDSNGRERTREVEYKPSLFAHCPESQATKYFDIYGKPCTRKLFANMRDASQWIKRMEDIGLEALGMDDFKLAYLSDTYNYEIKYDHTKIRVANFDIEVTSPDGFPEPSQAKHPIDAITHYDSIDDRFYVFDLLNSPYGNVEEWSIEIAAKLQEQGGDEVPSEIIDKIIYMPFDNEKELLMEYLNFWQQKTPVILTGWNVESFAIPYVYNRIKNIFGESTAKRLSPHRKTRVKVIENMYGSREIITLFGISVLDYIDLYKKFSFTNQPSYSLDYISEFELNVGKLKYDGPISKLRESNHQRYISYNIIAVYRVLQIDAKRQFINLSLDMGYYAKIQIQSVFSPIKTWDAIIFNSLKEQNKVIPQGRSHPVQPYPGAFVKEPIPNRYKYVMSFDLTSLYPSIIRQVNISPETIAGTFKVAPLHDYINAVAERPSDVYSCSPNGMMYYKDRDGVVPTEITKVFNQRKEHAGYMLAAQRNGEIIKEALHNPNLSVDEPLDVDYRFDFSDEIKEKIKKLSAKSLNEMLFRAQRTEVAGMTAQINRKLLINSLYGALGNVWFRYYDLRNATAITTFGQMALQWIERKVNEYLNEVCGTEGEAFVLYGDTDSIYVSADKIIDKVGESKFRDTNHWVDFLDKFARERMEPAIDRGFREMCEYMNNKQHLMFMDREAIAGPPLGSKGIGGFWTGKKRYALNVWDMEGTRYAEPKLKIMGLETQKSSTPKAVQKALKECIRRMLQEGEESLQEYFKEFEKEFRQLNYISIASVSSANNIAKYDVGGFPGPKCPFHIRGILTYNRAIKGNIDAPQVVEGEKVYVLPLREGNPFGDKCIAWPSGTEITDLIKDDVLHWMDYTVLLEKTFIKPLEGFTSAAKLDYEKKASLFDMFDF,val_MD_idx001648,nadh +val_MD_idx001202,val,O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1,MSKPIRFYYDLLSPIARGLWIGLKFSNSPVEYCPIALRKFEQLTDEYKKINRFQKVPAIVDGDFHLSETIAIIRYLADKGQFDEKLYPKTLEDRARVDEFLEWQHLNIRLACSMYFRDAWLFPMNGIAPKPKPEQIQALIEGVENNLGLLERLWLENDFLVGKNLTMADILGSSEINQLRLCQYRVDEKKFPKMVKWLERVRVSANPYHDEGLTFIDRKSKQSTAAKL,val_MD_idx001202,h2o +val_MD_idx008853,val,O=P(O)(O)OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O,MRRLEPKPVARIAGGSGLGFGPGIGEVWLAEAPLLVKLLDPADWLSVQVHPPHEYALRVEGKPGKYEAWYVLSPGELVYGLARPVSREELRERALAGTLEEVLRRVRVEPGQVLYLPAGTIHALGPGVRVYEVQTPSDLTYRLYDYGRPRELHLEKALDVAILEPTPLTLPPPEPVLGGERLLSTPFFDLLRYPLAGKLWVRAEGPTLLTLLEGEARLKEEVLRPPATLLLEPGEEAVFRGEGLWLAALAKEGA,val_MD_idx008853,phenylglyoxal +val_MD_idx000197,val,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MLSRLRVVSTTCTLACRHLHIKEKGKPLMLNPRTNKGMAFTLQERQMLGLQGLLPPKIETQDIQALRFHRNLKKMTSPLEKYIYIMGIQERNEKLFYRILQDDIESLMPIVYTPTVGLACSQYGHIFRRPKGLFISISDRGHVRSIVDNWPENHVKAVVVTDGERILGLGDLGVYGMGIPVGKLCLYTACAGIRPDRCLPVCIDVGTDNIALLKDPFYMGLYQKRDRTQQYDDLIDEFMKAITDRYGRNTLIQFEDFGNHNAFRFLRKYREKYCTFNDDIQGTAAVALAGLLAAQKVISKPISEHKILFLGAGEAALGIANLIVMSMVENGLSEQEAQKKIWMFDKYGLLVKGRKAKIDSYAEPFTHSAPESIPDTFEDAVNILKPSTIIGVAGAGRLFTPDVIRAMASINERPVIFALSNPTAQAECTAEEAYTLTEGRCLFASGSPFGPVKLTDGRVFTPGQGNNVYIFPGVALAVILCNTRHISDSVFLEAAKALTSQLTDEELAQGRLYPPLANIQEVSINIAIKVTEYLYANKMAFRYPEPEDKAKYVKERTWRSEYDSLLPDVYEWPESASSPPVITE,val_MD_idx000197,retinol +val_MD_idx001554,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,MNLVLMGLPGAGKGTQGERIVEDYGIPHISTGDMFRAAMKEETPLGLEAKSYIDKGELVPDEVTIGIVKERLGKDDCERGFLLDGFPRTVAQAEALEEILEEYGKPIDYVINIEVDKDVLMERLTGRRICSVCGTTYHLVFNPPKTPGICDKDGGELYQRADDNEETVSKRLEVNMKQTQPLLDFYSEKGYLANVNGQRDIQDVYADVKDLLGGLKK,val_MD_idx001554,nadp+ +val_MD_idx001898,val,CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(=N)[nH]1,MKKNTLLKVGLCVGLLGTIQFVSTISSVQASQKVEKTVIKNETGTISISQLNKNVWVHTELGSFNGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFQKRVTDVIITHAHASRIGGIKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQTVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYNILVGGCLVKSTSAKDLGNVADAYVNEWSTSIENVLKRYRNINAVVPGHGEVGDKGLLLHTLDLLK,val_MD_idx001898,nad+ +val_WT_idx004293,val,N[C@@H](CC(=O)O)C(=O)O,MKTIGILGGMGPLATAELFRRIVIKTPAKRDQEHPKVIIFNNPQIPDRTAYILGKGEDPRPQLIWTAKRLEECGADFIIMPCNTAHAFVEDIRKAIKIPIISMIEETAKKVKELGFKKAGLLATTGTIVSGVYEKEFSKYGVEIMTPTEDEQKDVMRGIYEGVKAGNLKLGRELLLKTAKILEERGAECIIAGCTEVSVVLKQDDLKVPLIDPMDVIAEVAVKVALEK,val_WT_idx004293,l-norvaline +val_WT_idx010334,val,CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1,MEICTKGSRKHLTSRASEPSYNVPENQYVLYVVSSTLSIVKQLVKVAESKKSRFSGAIEKLNERLDSLKDYRIINRDLVVKDLERLKKRFDTEVINAELSEQLAKINVNLSRSYSEKGYLRLEKATGSENEWWAKIKPSQNDDWQQFEPDGYTIFSSRDHYASLFKSYSDYEIEAKIPLPLRRGKAVVLYPEYISRICVLPESRSIQREQENFTKLRDKGIALSKKDWQAKLTTDELAEQEKERATINKRLGYFATEHEKVGIVHKALEPKLKPFQQIEKEWRQCKVKSKSTFPNSMTFVQNPAYQAVHSGFKKLKEQIGLADEDILLSLEKIEAIGLVNMPLLYERWCLLQIIKVLTQAFRYQPEDNWKRKLIANIQGNEEQISIQFFNPSVSRAITLQYEPFLANGKRPDFVLDVEAITKSGNQISKRLVVDAKYYSAAYLKQRGGIGGVIHELYNGKDYSECQENSVFVLHPVLDAVEKVVSPQEWAKDSYLGELSMFDWEPAHHQRQATNYGAVCANPMKSQRYLDEIQRMLGMFLQYGIEDNTSFRGASDDTHAVNFCVSCGSEKVVDVTKSMSSNNQKRWYRCNECTHFTVYTHCGTCNTRLIKNGEYWTYLSLMPMSSINIKCPNCESPV,val_WT_idx010334,glycerol +val_MD_idx003869,val,CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,MKEVIAVKEITRFKTRTEEFSPYAWCKRMLENDPVSYHEGTDTWNVFKYEDVKRVLSDYKHFSSVRKRTTISVGTDSEEGSVPEKIQINESDPPDHRKRRSLLAAAFTPRSLQNWEPRIQEIADELIGQMDGGTEIDIVASLASPLPIIVMADLMGVPSKDRLLFKKWVDTLFLPFDREKQEEVDKLKQVAAKEYYQYLYPIVVQKRLNPADDIISDLLKSEVDGEMFTDDEVVRTTMLILGAGVETTSHLLANSFYSLLYDDKEVYQELHENLDLVPQAVEEMLRFRFNLIKLDRTVKEDNDLLGVELKEGDSVVVWMSAANMDEEMFEDPFTLNIHRPNNKKHLTFGNGPHFCLGAPLARLEAKIALTAFLKKFKHIEAVPSFQLEENLTDSITGQTLTSLPLKASRM,val_MD_idx003869,phosphate +val_MD_idx002334,val,CC(O)=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(=O)(O)O)O[C@@H]1O,MDLGAITKYSALHAKPNGLILQYGTAGFRTKAEHLDHVMFRMGLLAVLRSKQTKSTIGVMVTASHNPEEDNGVKLVDPLGEMLAPSWEEHATCLANAEEQDMQRVLIDISEKEAVNLQQDAFVVIGRDTRPSSEKLSQSVIDGVTVLGGQFHDYGLLTTPQLHYMVYCRNTGGRYGKATIEGYYQKLSKAFVELTKQASCSGDEYRSLKVDCANGIGALKLREMEHYFSQGLSVQLFNDGSKGKLNHLCGADFVKSHQKPPQGMEIKSNERCCSFDGDADRIVYYYHDADGHFHLIDGDKIATLISSFLKELLVEIGESLNIGVVQTAYANGSSTRYLEEVMKVPVYCTKTGVKHLHHKAQEFDIGVYFEANGHGTALFSTAVEMKIKQSAEQLEDKKRKAAKMLENIIDLFNQAAGDAISDMLVIEAILALKGLTVQQWDALYTDLPNRQLKVQVADRRVISTTDAERQAVTPPGLQEAINDLVKKYKLSRAFVRPSATEDVVRVYAEADSQESADHLAHEVSLAVFQLAGGIGERPQPGF,val_MD_idx002334,nad+ +val_WT_idx009029,val,Oc1ncnc2[nH]cnc12,MKGMFTPGNGPVQISAEAIKKRVEELGREIARDYQGKTPHLICVLNGAFIFMADLVRAIPLPLTMDFIAISSYGNAFKSSGEVELLKDLRLPIHGRDVIVVEDIVDTGLTLSYLLDYLEARKPASVRVAALLSKPSRRQVEVPIHYLGFEIEDAYVYGYGLDRAQFDRNLPFITSIRPEEE,val_WT_idx009029,d-xylulose +val_MD_idx006665,val,CCCC(O)=N[C@H]1CCOC1=O,MTVKKLYFIPAGRCMLDHSSVNSALTPGKLLNLPVWCYLLETEEGPILVDTGMPESAVNNEGLFNGTFVEGQILPKMTEEDRIVNILKRVGYEPDDLLYIISSHLHFDHAGGNGAFTNTPIIVQRTEYEAALHREEYMKECILPHLNYKIIEGDYEVVPGVQLLYTPGHSPGHQSLFIETEQSGSVLLTIDASYTKENFEDEVPFWGFDPELALSSIKRLKEVVKKEKPIIFFGHDIEQEKSCRVFPEYI,val_MD_idx006665,(r)-s-lactoylglutathione +val_MD_idx001740,val,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,MNLSLSDLHRQVSRLVQQESGDCTGKLRGNVAANKETTFQGLTIASGARESEKVFAQTVLSHVANIVLTQEDTAKLLQSTVKHNLNNYELRSVGNGNSVLVSLRSDQMTLQDAKVLLEAALRQESGARGHVSSHSHSVLHAPGTPVREGLRSHLDPRTPPLPPRERPHTSGHHGAGEARATAPSTVSPYGPEARAELSSRLTTLRNTLAPATNDPRYLQACGGEKLNRFRDIQCCRQTAVRADLNANYIQVGNTRTIACQYPLQSQLESHFRMLAENRTPVLAVLASSSEIANQRFGMPDYFRQSGTYGSITVESKMTQQVGLGDGIMADMYTLTIREAGQKTISVPVVHVGNWPDQTAVSSEVTKALASLVDQTAETKRNMYESKGSSAVADDSKLRPVIHCRAGVGRTAQLIGAMCMNDSRNSQLSVEDMVSQMKVQRNGIMVQKDEQLDVLIKLAEGQGRPLLNS,val_MD_idx001740,(r)-3-hydroxybutanoate +val_WT_idx010342,val,O=C(O)c1ccc(C(=O)OCCOC(=O)c2ccc(C(=O)O)cc2)cc1,MQTTVTTMLLASVALAACAGGGSTPLPLPQQQPPQQEPPPPPVPLASRAACEALKDGNGDMVWPNAATVVEVAAWRDAAPATASAAALPEHCEVSGAIAKRTGIDGYPYEIKFRLRMPAEWNGRFFMEGGSGTNGSLSAATGSIGGGQIASALSRNFATIATDGGHDNAVNDNPDALGTVAFGLDPQARLDMGYNSYDQVTQAGKAAVARFYGRAADKSYFIGCSEGGREGMMLSQRFPSHYDGIVAGAPGYQLPKAGISGAWTTQSLAPAAVGLDAQGVPLINKSFSDADLHLLSQAILGTCDALDGLADGIVDNYRACQAAFDPATAANPANGQALQCVGAKTADCLSPVQVTAIKRAMAGPVNSAGTPLYNRWAWDAGMSGLSGTTYNQGWRSWWLGSFNSSANNAQRVSGFSARSWLVDFATPPEPMPMTQVAARMMKFDFDIDPLKIWATSGQFTQSSMDWHGATSTDLAAFRDRGGKMILYHGMSDAAFSALDTADYYERLGAAMPGAAGFARLFLVPGMNHCSGGPGTDRFDMLTPLVAWVERGEAPDQISAWSGTPGYFGVAARTRPLCPYPQIARYKGSGDINTEANFACAAPP,val_WT_idx010342,oryzalexin a +val_MD_idx007932,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSPSKMNATVGSTSEVEQKIRQELALSDEVTTIRRNAPAAVLYEDGLKENKTVISSSGALIAYSGVKTGRSPKDKRIVEEPTSKDEIWWGPVNKPCSERTWSINRERAADYLRTRDHIYIVDAFAGWDPKYRIKVRVVCARAYHALFMTNMLIRPTEEELAHFGEPDFTVWNAGQFPANLHTQDMSSKSTIEINFKAMEMIILGTEYAGEMKKGIFTVMFYLMPVHHNVLTLHSSANQGIQNGDVTLFFGLSGTGKTTLSADPHRLLIGDDEHCWSDHGVFNIEGGCYAKCINLSAEKEPEIFDAIKFGSVLENVIYDEKSHVVDYDDSSITENTRCAYPIDYIPSAKIPCLADSHPKNIILLTCDASGVLPPVSKLTPEQVMYHFISGYTSKMAGTEQGVTEPEPTFSSCFGQPFLALHPIRYATMLATKMSQHKANAYLINTGWTGSSYVSGGKRCPAKYTRAILDSIHDGSLANETYETLPIFNLQVPTKVNGVPAELLNPAKNWSQGESKYRGAVTNLANLFVQNFKIYQDRATPDVLAAGPQFE,val_MD_idx007932,1-aminocyclopropane-1-carboxylate +val_MD_idx007533,val,N#Cc1ccccn1,MVEYTNTFKVAAVQAQPVWFDAAKTVDKTVSIIAEAARNGCELVAFPEVFIPGYPYHIWVDSPLAGMAKFAVRYHENSLTMDSPHVQRLLDAARDHNIAVVVGISERDGGSLYMTQLIIDADGQLVARRRKLKPTHVERSVFGEGNGSDISVYDMPFARLGALNCWEHFQTLTKYAMYSMHEQVHVASWPGMSLYQPEVPAFGVDAQLTATRMYALEGQTFVVCTTQVVTPEAHEFFCENEEQRKLIGRGGGFARIIGPDGRDLATPLAEDEEGILYADIDLSAITLAKQAADPVGHYSRPDVLSLNFNQRRTTPVNTPLSTIHATHTFVPQFGALDGVRELNGADEQRALPSTHSDETDRATASI,val_MD_idx007533,ampicillin +val_WT_idx009438,val,CC(C)CC(=O)C(=O)O,MLLAQRRLISLGCRSKPIKTIYSSSKVLGLCTSAKMALKFKNAKRIEGLDSNVWVEFTKLAADPSVVNLGQGFPDISPPSYVKEELSKAAFIDNMNQYTRGFGHPALVKALSCLYGKIYQRQIDPNEEILVAVGAYGSLFNSIQGLVDPGDEVIIMVPFYDCYEPMVRMAGAVPVFIPLRSKPTDGMKWTSSDWTFDPRELESKFSSKTKAIILNTPHNPLGKVYTRQELQVIADLCVKHDTLCISDEVYEWLVYTGHTHVKIATLPGMWERTITIGSAGKTFSVTGWKLGWSIGPAHLIKHLQTVQQNSFYTCATPLQAALAEAFWIDIKRMDDPECYFNSLPKELEVKRDRMVRLLNSVGLKPIVPDGGYFIIADVSSLGADLSDMNSDEPYDYKFVKWMTKHKKLTAIPVSAFCDSKSKPHFEKLVRFCFIKKDSTLDAAEEIFRAWNSQKS,val_WT_idx009438,adp +val_MD_idx004653,val,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MDWQKSLTLIVALTLSRGIGLKNDLPWKLKSDMMFFSRVTSGLLVTRSTGQMNVVLMGRKTWESLPAHNRPLKNRINVVISRQEVLDLGGGAYHARSLDDALALLSQIYDSTSKIQLNRVFVIGGGELYKAAMEHSRLNRIIATVIHNEVDCDVFFPIDFRSSQSCLPWRKQDHSVLEAWVGSKVPQGKINENGFIYEFEMWIRDI,val_MD_idx004653,coa-disulfide +val_WT_idx011694,val,NC(=O)c1ccc(N)cc1,MGIKLPTLEDLREISKQFNLDLEDEELKSFLQLLKLQLESYERLDSLPDYTPRVKYQRTLGRPPMKEENPYGALVWITSIKGKEEGKLKGKRICIKDNVMIAGIPMLNGSKMLEGFVPHMDATVVSRILDEAGEIVAKTTCEDLCFSGGSHTSYPWPVLNPRNPEYMAGGSSSGSAVAVASGYCDMAVGGDQGGSIRIPSSWVGIYGLKPTHGLVPYTGAFSIEPTLDHLGPMANTVKDVALLLEVIAGRDELDSRQPDSLPPPPVKPYSKLIDGDVKDMKVGIVKEGFNWSNSEKDVDELVLDSAKKLEDYGIKVEDTSIPLHRMGLDIWTPIAIEGATATMILGSGVGWGRKGLFETQIADFFGNSLKSRARDLPNTVKGVLMLGYLMIKMYNNRYYAKARNLSIVLKEAYDSALRKYDALIMPTTPMKAMRYKSEPGFDEYFIMALGMINNTAPFDVTGHPAMNIPVGYSNGLPVGLMIIGRHFEEDKVLKLANVFERIKK,val_WT_idx011694,alpha-doxycycline +val_WT_idx010539,val,CCOC(=O)/C=C/c1ccc(O)c(OC)c1,MLVRSFLGFAVLAATCLAASLQEVTEFGDNPTNIQMYIYVPDQLDTNPPVIVALHPCGGSAQQWFSGTQLPSYADDNGFILIYPSTPHMSNCWDIQNPDTLTHGQGGDALGIVSMVNYTLDKHSGDSSRVYAMGFSSGGMMTNQLAGSYPDVFEAGAVYSGVAFGCAAGAESATPFSPNQTCAQGLQKTAQEWGDFVRNAYAGYTGRRPRMQIFHGLEDTLVRPQCAEEALKQWSNVLGVELTQEVSGVPSPGWTQKIYGDGTQLQGFFGQGIGHQSTVNEQQLLQWFGLI,val_WT_idx010539,nadh +val_MD_idx004873,val,NCC(=O)O,MVDSVYRTRSLGVAAEGIPDQYADGEAARVWQLYIGDTRSRTAEYKAWLLGLLRQHGCHRVLDVACGTGVDSIMLVEEGFSVTSVDASDKMLKYALKERWNRRKEPAFDKWVIEEANWLTLDKDVPAGDGFDAVICLGNSFAHLPDSKGDQSEHRLALKNIASMVRPGGLLVIDHRNYDYILSTGCAPPGKNIFYKSDLTKDITTSVLTVNNKAHMVTLDYTVQVPGAGRDGAPGFSKFRLSYYPHCLASFTELVQEAFGGRCQHSVLGDFKPYRPGQAYVPCYFIHVLKKTG,val_MD_idx004873,tryptamine +val_WT_idx010816,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,MRILLSNDDGVHAPGIQTLAKALREFADVQVVAPDRNRSGASNSLTLESSLRTFTFENGDIAVQMGTPTDCVYLGVNALMRPRPDIVVSGINAGPNLGDDVIYSGTVAAAMEGRHLGFPALAVSLDGHKHYDTAAAVTCSILRALCKEPLRTGRILNINVPDLPLDQIKGIRVTRCGTRHPADQVIPQQDPRGNTLYWIGPPGGKCDAGPGTDFAAVDEGYVSITPLHVDLTAHSAQDVVSDWLNSVGVGTQW,val_WT_idx010816,"(2r,3s)-3-isopropylmalate" +val_WT_idx003748,val,CCN1CCN(C(O)=N[C@@H](C(O)=N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O,MLKVISSLLFYMTASLMAVASPLAHSGESRGEYPTVSEIPVGEVRLYQIDDGVWSHIATHTFDGVVYPSNGLIVRDGDELLLIDTAWGTKNTVALLAEIEKQIGLPVTRSVSTHFHDDRVGGVDALRAAGVATYASPSTRRLAEAEGNEVPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSANVLYGGCAVLELSRTSAGNVADADLAEWPGSVERIQQHYPEAEVVIPGHGLPGGLDLLQHTANVVKAHTNRSVAE,val_WT_idx003748,l-tryptophan +val_WT_idx004958,val,O=Cc1ccc([N+](=O)[O-])cc1,MGELRVRSVLVTGANRGIGLGFVQHLLALSNPPEWVFATCRDPKGQRAQELQKLASKHPNLVIVPLEVTDPASIKAAAASVGERLKGSGLNLLINNAGIARANTIDNETLKDMSEVYTTNTIAPLLLSQAFLPMLKKAAQENPGSGLSCSKAAIINISSTAGSIQDLYLWQYGQALSYRCSKAALNMLTRCQSMGYREHGIFCVALHPGWVKTDMGGTLEDKSRVTVDESVGGMLKVLSNLSEKDSGAFLNWEGKVMAW,val_WT_idx004958,l-ornithine +val_MD_idx004975,val,CC(=O)C(=O)[O-],MNELPGTSDTPLLDQIHGPKDLKRLSREQLPALTEELRGEIVRVCSRGGLHLASSLGAVDIITALHYVLDSPRDRILFDVGHQAYAHKILTGRRDQMADIKKEGGISGFTKVSESEHDAITVGHASTSLANALGMALARDAQGKDFHVAAVIGDGSLTGGMALAALNTIGDMGRKMLIVLNDNEMSISENVGAMNKFMRGLQVQKWFQEGEGAGKKAVEAVSKPLADFMSRAKNSTRHFFDPASVNPFAAMGVRYVGPVDGHNVQELVWLLERLVDLDGPTILHIVTTKGKGLSYAEADPIYWHGPAKFDPATGEYVPSSAYSWSAAFGEAVTEWAKTDPRTFVVTPAMREGSGLVEFSRVHPHRYLDVGIAEEVAVTTAAGMALQGMRPVVAIFSTFLQRAYDQVLHDVAIEHLNVTFCIDRAGIVGADGATHNGVFDLSFLRSIPGVRIGLPKDAAELRGMLKYAQTHDGPFAIRYPRGNTAQVPAGTWPDLKWGEWERLKGGDDVVILAGGKALDYALKAAEDLPGVGVVNARFVKPLDEEMLREVGGRARALITVEDNTVVGGFGGAVLEALNSMNLHPTVRVLGIPDEFQEHATAESVHARAGIDAPAIRTVLAELGVDVPIEV,val_MD_idx004975,d-glucosamine 1-phosphate +val_MD_idx002794,val,CCC(C)=O,MSRVAIVTGASSGNGLAIATRFLARGDRVAALDLSAETLEETARTHWHAYADKVLRVRADVADEGDVNAAIAATMEQFGAIDVLVNNAGITGNSEAGVLHTTPVEQFDKVMAVNVRGIFLGCRAVLPHMLLQGAGVIVNIASVASLVAFPGRSAYTTSKGAVLQLTKSVAVDYAGSGIRCNAVCPGMIETPMTQWALDQPELRDQVLARIPQKEIGTAAQVADAVMFLAGEDATYVNGAALVMDGAYTAI,val_MD_idx002794,syringaldazine +val_WT_idx013657,val,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H]2C[C@H]1OO2,MATHHTLWMGLALLGVLGDLQAAPEAQVSVQPNFQQDKFLGRWFSAGLASNSSWLREKKAALSMCKSVVAPATDGGLNLTSTFLRKNQCETRTMLLQPAGSLGSYSYRSPHWGSTYSVSVVETDYDQYALLYSQGSKGPGEDFRMATLYSRTQTPRAELKEKFTAFCKAQGFTEDTIVFLPQTDKCMTEQ,val_WT_idx013657,oxaloacetate +val_WT_idx000241,val,OC[C@@H](O)[C@H](O)CO,MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAHVVAVSRTQADLDSLVSECPGVETVCVDLADWEATEQALSSVGPVDLLVNNAAVALLQPFLEVTKEAFDMSFNVNLRAVIQVSQIVARGMIARGAPGAIVNVSSQASQRALANHSVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTSMGRTNWSDPHKAKVMLDRIPLGKFAEVENVVDAILFLLSHRSNMTTGSTLPVDGGFLVT,val_WT_idx000241,ethanol +val_MD_idx006599,val,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(CO)CO,MPEESSPRRTPQSIPYQDLPHLVNADGQYLFCRYWKPTGTPKALIFVSHGAGEHSGRYEELARMLMGLDLLVFAHDHVGHGQSEGERMVVSDFHVFVRDVLQAVDSMQKDYPGLPVFLLGHSMGGAIAILTAAERPGHFAGMVLISPLVLANPESATTFKVLAAKVLNLVLPNLSLGPIDSSVLSRNKTEVDIYNSDPLICRAGLKVCFGIQLLNAVSRVERALPKLTVPFLLLQGSADRLCDSKGAYLLMELAKSQDKTLKIYEGAYHVLHKELPEVTNSVFHEINMWVSQRTATAGTASPP,val_MD_idx006599,s-formylglutathione +val_MD_idx001054,val,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS,MVTFLEKISERAKKLNKTIALPETEDIRTLQAAAKILERGIADIVLVGNEADIKALAGDLDLSKAKIVDPKTYEKKDEYINAFYELRKHKGITLENAAEIMSDYVYFAVMMAKLGEVDGVVSGAAHSSSDTLRPAVQIVKTAKGAALASAFFIISVPDCEYGSDGTFLFADSGMVEMPSVEDVANIAVISAKTFELLVQDVPKVAMLSYSTKGSAKSKLTEATIASTKLAQELAPDIAIDGELQVDAAIVPKVAASKAPGSPVAGKANVFIFPDLNCGNIAYKIAQQLAKAEAYGPITQGLAKPINDLSRGCSDEDIVGAVAITCVQAAAQDK,val_MD_idx001054,daunorubicin +val_WT_idx002468,val,C=C(OP(=O)(O)O)C(=O)O,MQIKIDKLTISQKNPLIIPEIGINHNGSLEIAKLMVDAAKRAGAKIIKHQTHIVEDEMSQEAKNVIPGNANISIYEIMEQCALNYKDELALKEYVEKQGLVYLSTPFSRAAANRLEDMGVSAYKIGSGECNNYPLIKHIAQFKKPMIISTGMNSIESIKPTVKILRDYEIPFVLLHTTNLYPTPSHLVRLQAMLELYKEFNCLYGLSDHTTNNLACIGAIALGASVLERHFTDTMDRKGPDIVCSMDESTLKDLINQTQEMVLLRGDNNKNPLKEEQVTIDFAFASVVSIKDIKKGEILSMDNIWVKRPSKGGISAKDFEAILGKRAKKDIKNNIQLTWDDFE,val_WT_idx002468,l-lactate +val_MD_idx005525,val,Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1,MSKVKVGIIGGSGFDDPNLFKKVGVRQVTTPFGKPSDTLVEGFVGDVACVVLPRHGKGHLIPPSEVNYRANVWALKDLGCTHILATNACGSLQEDLVPGDFVVLNQFMDKTWGRENTFYGSKPDSLKGVLHMPMAEPFCERTRQILIQAARNKSINVYDKKTMDKSACIHPCVHAEGSAVTINGPRFSTRCESFIHKAMGLDIVNMTLVPEVSLAREAGLSYASIAIVTDFDCWKSEEEHVCVDMVLEQFRKSVVHVREILLEAVALIGAEDWTKTIEANKALVMSSRLDLLHQGSNDK,val_MD_idx005525,aminobutyrate +val_WT_idx007398,val,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MAAILASTPSQLNSYCHFISSKLCPSFSLSLRQSNRKTIGYSPVSSRIRLRVFANSQSAPASVVTSEVASVPSEMKAWVYGEYGGVDVLKFDSSVSVPEVKEDQVLIKVVAAALNPVDGKRMLGKFKATDSPLPTVPGYDVAGVVVKVGSQVKELKEGDEVYGNINEKALDGPKQFGSLAEYTAVEEKLLAVKPKNIDFVQAAGLPLAIETAYEGLEKTNFSTGKSILVLNGAGGVGSLVIQLAKNVFGASKVAATASTGKLEFLKSLGVDLAIDYTKENIEDLPEKFDVVYDAIGQCDKAVKVVKKGGSVVALTGAVTPPGFRFVVTSDGAVLKKLNPYLESGKVKPIVDPKGPFSFSQVVEAFAYVESSRATGKVVIHPIP,val_WT_idx007398,penicillin g +val_WT_idx007280,val,CC=O,MNFHHLAYWQDKALSLAIENRLFINGEYTAAAENETFETVDPVTQAPLAKIARGKSVDIDRAMSAARGVFERGDWSLSSPAKRKAVLNKLADLMEAHAEELALLETLDTGKPIRHSLRDDIPGAARAIRWYAEAIDKVYGEVATTSSHELAMIVREPVGVIAAIVPWNFPLLLTCWKLGPALAAGNSVILKPSEKSPLSAIRLAGLAKEAGLPDGVLNVVTGFGHEAGQALSRHNDIDAIAFTGSTRTGKQLLKDAGDSNMKRVWLEAGGKSANIVFADCPDLQQAASATAAGIFYNQGQVCIAGTRLLLEESIADEFLALLKQQAQNWQPGHPLDPATTMGTLIDCAHADSVHSFIREGESKGQLLLDGRNAGLAAAIGPTIFVDVDPNASLSREEIFGPVLVVTRFTSEEQALQLANDSQYGLGAAVWTRDLSRAHRMSRRLKAGSVFVNNYNDGDMTVPFGGYKQSGNGRDKSLHALEKFTELKTIWISLEA,val_WT_idx007280,cyanuric acid +val_WT_idx006873,val,CC(C)[C@H](N)C(=O)O,MGLMPDFLSLCHEFPWTFLLVVIFSFMIFKVTKTHLVNKSKKYKLPPGPKPWPIVGNLPEMLANRPATIWIHKLMKEMNTEIACIRLANTIVIPVTCPTIACEFLKKHDASFASRPKIMSTDIASDGFITTVLVPYGEQWKKMKRVLVNNLLSPQKHQWLLGKRNEEADNLMFYIYNKCCKDVNDGPGLVNIRIAAQHYGGNVFRKLIFNSRYFGKVMEDGGPGFEEVEHINATFTILKYVYAFSISDFVPFLRRLDLDGHRSKIMKAMRIMRKYHDPIIDDRIKQWNDGLKTVEEDLLDVLIKLKDANNKPLLTLKELKAQIIELAIEMVDNPSNAFEWALAEMINQPELLKRATEELDNVVGKERLVQESDIPKLQFVKACAREALRLHPMEYFNVPHLCMNDTMVGDYLFPKGTQVLLSRVALGRNPKFWTDPLKFNPERHLKEGIDVVLTEPDLRFISFTTGRRSCPGVALGTTMTVMLFARMLHGFSWSPPPDVSSIDLVPSKDDLFLAKPLLLVAKPRLAAELYRTNEI,val_WT_idx006873,2'-(4-methylumbelliferyl)-alpha-d-n-acetylneuraminic acid +val_MD_idx005910,val,Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O,MAEAASCARKGTKYAEGTQPFTVLIEGNIGSGKTTYLNHFEKYKNDICLLTEPVEKWRNVNGVNLLELMWKDPKKWAMPFQSYVTLTMLQSHTAPTNKKLKIMERSIFSARYCFVENMRRNGSLEQGMYNTLEEWYKFIEESIHVQADLIIYLRTSPEVAYERIRQRARSEESCVPLKYLQELHELHEDWLIHQRRPQSCKVLVLDADLNLENIGTEYQRSESSIFDAISSNQQPSPVLVSPSKRQRVAR,val_MD_idx005910,atp +val_WT_idx002389,val,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MVKLTLYGLDPSPPVRAVKLTLAALNLTYEYVNVDIVARAQLSPEYLEKNPQHTVPTLEDDGHYIWDSHAIIAYLVSKYADSDALYPKDPLKRAVVDQRLHFESGVVFANGIRSISKSVLFQGQTKVPKERYDAIIEIYDFVETFLKGQDYIAGNQLTIADFSLVSSVASLEAFVALDTTKYPRIGAWIKKLEQLPYYEEANGKGVRQLVAIFKKTNFTFEA,val_WT_idx002389,glyoxal +val_WT_idx004261,val,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MRMLSRNATFNSHGQDSSYFLGWQEYEKNPYHEVHNTNGIIQMGLAENQLCFDLLESWLAKNPEAAAFKKNGESIFAELALFQDYHGLPAFKKAMVDFMAEIRGNKVTFDPNHLVLTAGATSANETFIFCLADPGEAVLIPTPYYPGFDRDLKWRTGVEIVPIHCTSSNGFQITETALEEAYQEAEKRNLRVKGVLVTNPSNPLGTTMTRNELYLLLSFVEDKGIHLISDEIYSGTAFSSPSFISVMEVLKDRNCDENSEVWQRVHVVYSLSKDLGLPGFRVGAIYSNDDMVVAAATKMSSFGLVSSQTQHLLSAMLSDKKLTKNYIAENHKRLKQRQKKLVSGLQKSGISCLNGNAGLFCWVDMRHLLRSNTFEAEMELWKKIVYEVHLNISPGSSCHCTEPGWFRVCFANLPERTLDLAMQRLKAFVGEYYNVPEVNGGSQSSHLSHSRRQSLTKWVSRLSFDDRGPIPGR,val_WT_idx004261,phenazine methosulfate +val_WT_idx011909,val,CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(=N)[nH]1,MKNTIHINFAIFLIIANIIYSSASASTDISTVASPLFEGTEGCFLLYDASTNAEIAQFNKAKCATQMAPDSTFKIALSLMAFDAEIIDQKTIFKWDKTPKGMEIWNSNHTPKTWMQFSVVWVSQEITQKIGLNKIKNYLKDFDYGNQDFSGDKERNNGLTEAWLESSLKISPEEQIQFLRKIINHNLPVKNSAIENTIENMYLQDLDNSTKLYGKTGAGFTANRTLQNGWFEGFIISKSGHKYVFVSALTGNLGSNLTSSIKAKKNAITILNTLNL,val_WT_idx011909,l-dopa +val_WT_idx007575,val,CN[C@H](CC(=O)O)C(=O)O,MPPSDPIIVLGAGVIGLTTAVRLLEAHLGANVHILADHWPSDALDAQYASTIAGAHHLSFADDGDARQRRWDMRTFDVLYDEWKAVGERTGLMALTQTEMWEGATSHLAVYEGNPDFRVLDPRTAPCSNITHMVSFTSLTIAPTVYLAALEARVRDLGAKLHRAHVPSLGALRTDPALLALYTRPPAAVFVCAGLGARHLVPAPEAAALFPTRGQVVVVRAPWMRAGFTRQVGSLGGGEGGTRTYIIPRCNGEVVLGGTMEQGDWTPYPRDETVTDILTRALQICPDIAPPYARSWPKDDQVAALRSIVVRDAVGFRPSRAGGARVALASAAGMRVVYNYGHGGAGWQSCWGCAEDAVALWAGGAGGARL,val_WT_idx007575,piperacillin +val_MD_idx008101,val,C[C@H](O)[C@H](N)C(=O)O,MRYIDLRSDTVTQPTDAMRQCMLHAEVGDDVYGEDPGVNALEAYGADLLGKEAALFVPSGTMSNLLAVMSHCQRGEGAVLGSAAHIYRYEAQGSAVLGSVALQPVPMQADGSLALADVRAAIAPDDVHFTPTRLVCLANTHNGKVLPLPYLREMRELVDEHGLQLHLDGARLFNAVVASGHTVRELVAPFDSVSICLSKGLGAPVGSLLVGSHAFIARARRLRKMVGGGMRQAGILAQAGLFALQQHVVRLADDHRRARQLAEGLAALPGIRLDLAQVQTNMVFLQLTSGESAPLLAFMKARGILFSGYGELRLVTHLQIHDDDIEEVIDAFTEYLGA,val_MD_idx008101,oxalate +val_MD_idx008387,val,N[C@@H](CO)C(=O)O,MNISVFDLFSIGIGPSSSHTVGPMLAANAFLQLLEQKNLFDKTQRVKVELYGSLALTGKGHGTDKAILNGLENKAPETVDPASMIPRMHEILDSNLLNLAGKKEIPFHEATDFLFLQKELLPKHSNGMRFSAFDGNANLLIEQVYYSIGGGFITTEEDFDKSTTDTNPPPYPFATATELLKLCKKHHLTIAELMLVNEKTWRSSAEIHKGILDIAKVMDDAINNGCKHDGVLPGGLNLKRRAPDLYRKLIEQKGVKSVFEQSDIMNHLNLYAMAVNEENAAGGRIVTAPTNGAAGIIPAVLKYCQQAHDRMSNEDIYTYFLTAAAIGILYKKGASISGAEVGCQGEVGVASSMAAAGLTAVLGGTIEQVENAAEIAMEHHLGMTCDPVLGLVQIPCIERNAMGAVKAVNATRMALIGDGQHQISLDKVIKTMKQTGMDMQSIYKETSMGGLAVNLPEC,val_MD_idx008387,2-phospho-d-glycerate +val_WT_idx004740,val,OC[C@@H](O)C(O)[C@H](O)CO,MFSDLKGKRILITGSTEGIGMATAIELARYGAVVGLNSHVDPADPALLLGKLREAGGDGAFFRADITKTAECQRLVSAFVERFDGIDVLINNAGGLAGRSNLENIDDAFYDRVMDLNGRSVLMMTKFAIPHLRASAKASGTTSAVISTGSIAAREGGGIGAGVYAASKAWLHDIHRNWVKEFTKDSIRFNIVAPGTVDTAFHADKSDELKTRIANSIPMGRFGTVQELAPAYVFFASHAASGYITGQILDVNGGQICP,val_WT_idx004740,"(r,s)-norreticuline" +val_MD_idx008268,val,O=CCc1ccc(O)cc1,MMKMEVVFVFLMLLGTINCQKLILTGRPFLHHQGIINQVSTVTKVIHHELEVAASADDIWTVYSWPGLAKHLPDLLPGAFEKLEIIGDGGVGTILDMTFVPGEFPHEYKAKFILVDNEHRLKKVQMIEGGYLDLGVTYYMDTIHVVPTGKDSCVIKSSTEYHVKPEFVKIVEPLITTGPLAAMADAISKLVLEHKSKSNSDEIEAAIITV,val_MD_idx008268,d-glyceraldehyde 3-phosphate +val_WT_idx004211,val,CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O,MKKPNGTNGASSSLEPPPSTFQPLCHPLVEEVSKEVDGYFLQHWNFPNEKARKKFVAAGFSRVTCLYFPKALDDRIHFACRLLTVLFLIDDLLEYMSFEEGSAYNEKLIPISRGDVLPDRSIPVEYIIYDLWESMRAHDREMADEILEPVFLFMRAQTDRTRARPMGLGGYLEYRERDVGKELLAALMRFSMGLKLSPSELQRVREIDANCSKHLSVVNDIYSYEKELYTSKTAHSEGGILCTSVQILAQEADVTAEAAKRVLFVMCREWELRHQLLVARLSAEGLETPGLAAYVEGLEYQMSGNELWSQTTLRYSVVVD,val_WT_idx004211,orotate +val_WT_idx011099,val,O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO,MIEVEERNGIYRIRVNNPIPPVEFNFQGERVDKIPEGLKIIEGENSVVVEKKLELEEHIVGLGEKATELDRKRFRYVMYNVDAGAYKRFQDPLYANIPFFISIYKGKATGYFVNSASKVIIDVGFTHYSKVIITIPHKDVEIYVFEGPTPEKVIEKYTDVTGKPYLPPKWAFGYLISRFSYFPQDEIVKLLDLMKEFKVTGIFLDIDYMDSYKLFTWDKEKFPDVKKFIEEVHGRGVKIITIVDHSIKADQNYDVFLSGLGKYCETDKGELFVGKLWPGNSVYPDFFREETRKWWSELISKWLSQGIDGIWLDMNEPTDFSQYKEGGDRLLLAFPKNVIHYHKGKKVYHELVRNAYPYYEAMATYEGFKNKEEVFILTRGGYAGIQKFAGIWTGDNTPSWDDLKLQLQLILGLSISGIAYIGIDIGGFQGRGFEKIDNSLELLVKYFEIAMFFPMFRTHKGKDGIDTEPTFLPDYYKERVKRVIETRYNFLSYIYSLAIEAHETGHPIIRPLFYEFPDDENTYRIDDEYLVGKHVLYAPIIEKSDKRIVYLPRKSKWMEFWNQEISEGWVNSKSNLPIYIREGSLIQLDDGDIVSFGDGEIKGKAARKEKKITFNSPTYVRNIISEFGIVKVDKVITQISL,val_WT_idx011099,l-arabinose +val_MD_idx001444,val,CCC(=O)[O-],MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPAHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,val_MD_idx001444,pyridine-3-aldehyde +val_WT_idx006384,val,[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+2],VDVHNYTFVLQEKNFTKWCSTKSMLVVNGSFPGPTITARKGDTIFVNVINQGKYGITIHWHGVKQPRNPWSDGPEYITQCPIKPGTNFIYEVILSTEEGTIWWHAHSDWTRATVHGALVILPANGTTYPFPPPYQEQTIVLASWFKGDVMEVIISSEETGVFPAAADGFTINGELGDLYNCSKETTYRLSVQPNKTYLLRIVNAVLNEEKFFGIAKHTLTVVAQDASYIKPINTSYIMITPGQTMDVLFTTDQTPSHYYMVASPFHDALDTFANFSTNAIIQYNGSYKAPKSPFVKPLPVYNDIKAADKFTGKLRSLANEKFPVNVPKVNVRRIFMAVSLNIVKCANKSCNNNIGHSTSASLNNISFALPQTDVLQAYYRGVFGRDFPTVQKKANFSLNTAQGTQVLMIEYGEAVEIVYQGTNLGAATSHPMHLHGFNFYLVGTGAGTFNNVTDPPKYNLVDPPELNTINLPRIGWAAIRFVADNPGVWFLHCHFERHTTEGMATVVIVKDGGTTNTSMLPSPAYMPPCS,val_WT_idx006384,gdp-l-galactose +val_WT_idx006198,val,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O,MDRRRFLVGLLGLGLARGQGLRVEEVVGGLEVPWALAFLPDGGMLIAERPGRIRLFREGRLSTYAELPVYHRGESGLLGLALHPRFPEAPYVYAYRTVAEGGLRNQVVRLRHLGERGVLDRVVLDGIPARPHGLHSGGRIAFGPDGMLYVTTGEVYERELAQDLASLGGKILRLTPEGEPAPGNPFLGRRGARPEVYSLGHRNPQGLAWHPKTGELFSSEHGPSGEQGYGHDEVNLIVPGGNYGWPRVVGRGNDPRYRDPLYFWPQGFPPGNLAFFRGDLYVAGLRGQALLRLVLEGERGRWRVLRVETALSGFGRLREVQVGPDGALYVTTSNRDGRGQVRPGDDRVLRLL,val_WT_idx006198,ump +val_WT_idx005948,val,CC(C)[C@H](C(=O)[O-])[C@@H](O)C(=O)[O-],MAAFLQTNIRLEIIPGRYSSLTDHKFRAPYRIRCAAASPVKKRYNITLLPGDGIGPEVISVAKNVLQKAGFLQGLEFDFQEMPFGGAALDLVGVPLPEETSTAAKQSDAILLGAIGGYKWDKNEKHLRPEMGLLNIRRDLNVFANLRPATVLPQLVDASTLKKEVAQGVDMMIVRELTGGIYFGEPRGITINENGEEVGFNTEIYAAHEIDRIARVAFETARKRRGKLCSVDKANVLDASILWRKRVTALASEYPDVELSHMYVDNAAMQLVRDPKQFDTIVTNNIFGDILSDEASMITGSIGMLPSASLGESGPGLFEPIHGSAPDIAGQDKANPLATILSAAMLLKYGLGEEKAAKMIEDAVVDALNKGFRTGDIYSPGNKLVGCKEMGEEVLKSVDSKVPV,val_WT_idx005948,atp +val_MD_idx004558,val,C[C@@H](N)C(=O)O,MRVVVIGAGVIGLSTALCIHERYHSVLQPLDVKVYADRFTPFTTTDVAAGLWQPYTSEPSNPQEANWNQQTFNYLLSHIGSPNAANMGLTPVSGYNLFREAVPDPYWKDMVLGFRKLTPRELDMFPDYRYGWFNTSLILEGRKYLQWLTERLTERGVKFFLRKVESFEEVARGGADVIINCTGVWAGVLQPDPLLQPGRGQIIKVDAPWLKNFIITHDLEDGIGNSPYIIPGLQAVTLGGTFQVGNWNEINNIQDHNTIWEGCCRLEPTLKDAKIVGEYTGFRPVRPQVRLEREQLRFGSSNTEVIHNYGHGGYGLTIHWGCALEVAKLFGKVLEERNLLTMPPSHL,val_MD_idx004558,l-proline +val_MD_idx004217,val,COc1ccc(-c2coc3cc(O)ccc3c2=O)c(O)c1,MATENKILILGPTGAIGRHIVWASIKAGNPTYALVRKTPGNVNKPKLITAANPETKEELIDNYQSLGVILLEGDINDHETLVKAIKQVDIVICAAGGLLIEDQVKIIKAIKEAGNVKKFFPSEFGLDVDRHEAVEPVRQVFEEKASIRRVIEAEGVPYTYLCCHAFTGYFLRNLAQLDTTDPPRDKVVILGDGNVKGAYVTEADVGTFTIRAANDPNTLNKAVHIRLPENYLTQNEVIALWEKKIGKTLEKTYVSEEQVLKDIQESSFPHNYLLALYHSQQIKGDAVYEIDPAKDIEASEAYPDVTYTTADEYLNQFV,val_MD_idx004217,hexanoyl-coa +val_MD_idx000678,val,O=C(O)[C@@H]1CC(O)=NC(O)=N1,MTENNRLSVKLPGLDLKNPIIPASGCFGFGEEYAKYYDLNKLGSIMVQATTLHPRFGNPTPRVAETASGMLNAIGLQNPGLEVIMAEKLPWLNENFPDLPIIANVAGSEEDDYVAVCAKIGDAPNVKVIELNISCPNVKHGGQAFGTDPDVAAALVKACKAVSKVPLYVKLSPNVTDIVPIAKAVEAAGADGLTMINTLMGVRFDLKTRKPVLANITGGLSGPAIKPVALKLIHQVAQVVDIPIIGMGGVESAQDVLEMYMAGASAVAVGTANFADPFVCPKIIEKLPEVMDQYGIDSLENLIQEVKNSKK,val_MD_idx000678,nadp+ +val_WT_idx003987,val,[Mn+2],MFWLRGGAQSCRGGETEDRMQRGMWGVGLARRRLSTSLSALPAAARDFVEEAVRLCRPREVLLCDGSEEEGKELLRGLQDDGVLHPLPKYDNCWLARTDPRDVARVESKTVLVTPEQSDAVPPPPPSGGPPQLGNWMSPNAFQAAVQERFPGCMAGRPLYVIPFSMGPPTSPLAKLGVQVTDSPYVVLSMRIMTRVGPAVLQRLDDDFVRCLHSVGRPLPLTEPLVSSWPCDRSPVLVAHIPSERRIVSFGSGYGGNSLLGKKCFALRIASRMAQQQGWLAEHMLILGVTSPSGEKRYMAAAFPSACGKTNLAMMTPSLPGWRIHCVGDDIAWMKFDDEGRLRAINPERGFFGVAPGTSSRTNPNAMATIARNTIFTNVGLRSDGGVYWDGLDEPTEPGVTYTSWLGKPWKHGDPEPCAHPNSRFCAPADQCPIMDPRWDDPEGVPIDAIIFGGRRPRGVPLVVEAFGWRHGVFMGSAMRSEATAAAEHKGGRLMHDPFAMRPFFGYNAGRYLEHWLSTGLRSNARLPRLFHVNWFLRDNEGRFVWPGFGHNARVLAWIFGRIQGRDTARPTPIGWVPKEGDLDLGGLPGVDYSQLFPMEKGFWEEECRQLREYYGENFGADLPRDVMAELEGLEERVRKM,val_WT_idx003987,nad+ +val_WT_idx006720,val,CCc1cc(C(=N)S)ccn1,MGKKVAIIGAGVSGLASIRSCLEEGLEPTCFEKSNDIGGLWKFSDHAEEGRASIYKSVFSNSSKEMMCFPDFPFPDDFPNFMHNSKIQEYIIAFAKEKNLLKYIQFKTFVSSVNKHPDFATTGQWDVTTERDGKKESAVFDAVMVCSGHHVYPNLPKESFPGLNHFKGKCFHSRDYKEPGVFNGKRVLVVGLGNSGCDIATELSRTAEQVMISSRSGSWVMSRVWDNGYPWDMLLVTRFGTFLKNNLPTAISDWLYVKQMNARFKHENYGLMPLNGVLRKEPVFNDELPASILCGIVSVKPNVKEFTETSAIFEDGTIFEGIDCVIFATGYSFAYPFLDESIIKSRNNEIILFKGVFPPLLEKSTIAVIGFVQSLGAAIPTVDLQSRWAAQVIKGTCTLPSMEDMMNDINEKMEKKRKWFGKSETIQTDYIVYMDELSSFIGAKPNIPWLFLTDPKLAMEVYFGPCSPYQFRLVGPGQWPGARNAILTQWDRSLKPMQTRVVGRLQKPCFFFHWLKLFAIPILLIAVFLVLT,val_WT_idx006720,2-phosphoglycolate +val_WT_idx008886,val,OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,MKNKVQLIAYVDRISGGGFRKLHALLTGPLAEIFGGAHLLPFFTPIDGADAGFDPSDHTQVDPRLGTWDDVRILGGAIELVADLIVNHVSSSSPQFIDYSKKGSDSLYAGMFLTYDRVFPEGAREADILRIYRPRPTLPFSPVTLSSRERKLLWTTFNPEQVDIDVRHPEAEAYLHSILKKFQAAGIRMIRLDAVGYAIKKPGASCFMIPETFDFIAELTEKARALGIEVLVEIHSHYRKQIEIARQVDWVYDFALPPLVLHALFASDPHPLAQWLSISPRNAVTVLDTHDGIGVIDVGADAEGNPGLLSPAAIDSLVETIHSRSQGQSREATGAAANNLDLYQVNCTFLDALGGREPDYLIARALQFFAPGIPQVYYVGLLGGTNDMDLLGRSGVGRDINRHYYTDAEIDAALARPLVRTLIALIRLRNTHPAFAGEFDVSVPAATQIRLRWQRQEHWIELHVDLSIPKASITGTGIHPITIPGAADAGAPS,val_WT_idx008886,l-alanyl-d-aspartate +val_WT_idx005436,val,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MIERRKIAVIGSGQIGGNIAYIVGKDNLADVVLFDIAEGIPQGKALDITHSMVMFGSTSKVIGTNDYADISGSDVVIITASIPGRPKDDRSELLFGNARILDSVAEGVKKYCPNAFVICITNPLDVMVSHFQKVSGLPHNKVCGMAGVLDSSRFRTFIAQHFGVNASDVSANVIGGHGDGMVPVTSSVSVGGVPLSSFIKQGLITQEQIDEIVCHTRIAWKEVADNLKTGTAYFAPAAAAVKMAEAYLKDRKAVVPCSAFCSNHYGVKGIYMGVPTIIGKNGVEDILELDLTPLKQKLLGESINEVNTISKVLDNAPAAGA,val_WT_idx005436,phosphoenolpyruvate +val_WT_idx001569,val,CCCC=O,MAIATIDPTTGITLKTFDAHTPEEVENRIARAEAAFRSLQNTSFEERARWMHKAADILESEADEVARLIATEMGKTLTTAKYEALKSATGMRHFADHAQRYLSPETPVPASEVNASNLHVQFDPLGVVLAVMPWNYPLWQAVRFAAPALMAGNTGLLKHASNVPQCALYLGDLFARGGFPEGAFQTLLVEGKDVIPLVDDARIRAVTLTGSVAAGSAIAEAAGRNIKRSVLELGGMDVFIVMPSADIEKAAAQAVIARLQNSGQSCIAAKRFYVHEDVYDRFEHLFVTGMAEAVAGDPLDESTSFGPLATERGRQDVHELVRDAREKGAAVQCGGEIPEGEGWYYPATVLTGVTEDMRIYREECFGPVACLYKVSSLQEAIALSNDSDFGLSSSVWTNDETEATEAARSIEAGGVFINGLTASFPAVPFGGLKDSGYGRELSAYGIREFVNIKTVWTS,val_WT_idx001569,nadh +val_MD_idx004798,val,CC[N+](=O)[O-],MVDFKLSPSQLEARRHAQAFANTVLTKASAEYSTQKDQLSRFQATRPFYREAVRHGLIKAQVPIPLGGTMESLVHESIILEELFAVEPATSITIVATALGLMPVILCDSPSLQEKFLKPFISGEGEPLASLMHSEPNGTANWLQKGGPGLQTTARKVGNEWVISGEKLWPSNSGGWDYKGADLACVVCRVSDDPSKPQDPNVDPATQIAVLLVTRETIANNKKDAYQILGEPELAGHITTSGPHTRFTEFHVPHENLLCTPGLKAQGLVETAFAMSAALVGAMAIGTARAAFEEALVFAKSDTRGGSKHIIEHQSVADKLIDCKIRLETSRLLVWKAVTTLEDEALEWKVKLEMAMQTKIYTTDVAVECVIDAMKAVGMKSYAKDMSFPRLLNEVMCYPLFDGGNIGLKRRQMQRVMALEDYEPWAATYGSSKVDKSRL,val_MD_idx004798,2-heptyl-4-hydroxyquinoline-n-oxide +val_MD_idx006378,val,C=C(C)CCOP(=O)(O)O,MMILKIGGSVITDKSAYRTARTYAIRSIVKVLSGIEDLVCVVHGGGSFGHIKAMEFGLPGPKNPRSSIGYSIVHRDMENLDLMVIDAMIEMGMRPISVPISALRYDGRFDYTPLIRYIDAGFVPVSYGDVYIKDEHSYGIYSGDDIMADMAELLKPDVAVFLTDVDGIYSKDPKRNPDAVLLRDIDTNITFDRVQNDVTGGIGAKFESMVKMKSSVKNGVYLINGNHPERIGDIGKESFIGTVIR,val_MD_idx006378,2-c-methyl-d-erythritol 4-phosphate +val_MD_idx006879,val,CCOP(=O)(OCC)SCCSCC,MQTRRVVLKSAAAAGTLLGGLAGCASVAGSIGTGDRINTVRGPITISEAGFTLTHEHICGSSAGFLRAWPEFFGSRKALAEKAVRGLRRARAAGVRTIVDVSTFDIGRDVSLLAEVSRAADVHIVAATGLWFDPPLSMRLRSVEELTQFFLREIQYGIEDTGIRAGIIKVATTGKATPFQELVLKAAARASLATGVPVTTHTAASQRDGEQQAAIFESEGLSPSRVCIGHSDDTDDLSYLTALAARGYLIGLDRIPHSAIGLEDNASASALLGIRSWQTRALLIKALIDQGYMKQILVSNDWLFGFSSYVTNIMDVMDRVNPDGMAFIPLRVIPFLREKGVPQETLAGITVTNPARFLSPTLRAS,val_MD_idx006879,diboa glucoside +val_MD_idx008634,val,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O,MMISEIRQELTDHIIPFWNKLRDDENGGFYGYLSYGLGLDKKADKGVILHSRILFFYSNAYMTLGGDELLDNAKHAYEFIKNNCIDYEYGGVYWMMDFEGKPADTMKHTYNIAFAIYALSSYYRASGDKEALALAYRPFEDIEKNTLYEYGYREAFDRQWRLVDNEALSENGLKADKTMNAILHLIEAYTELYKADGNEKVADRLKFQLGQMRDIVYTPDTNALKVFFDTAFNLVGDIHSYGHDIEATWLMDRACDVLGDEDLKKQFAEMDLKISHNIQDIALEDGALNNERDKNEIDKTRVWWVQAEAVVGFINAYQHSGDEKFLESAKSVWENIKEYIIDKREGGEWYSEVTFDHTPHDYKETVGPWKCPYHNGRMCMEVITRGVDI,val_MD_idx008634,l-serine +val_WT_idx000545,val,C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,MDSKHQCVKLNDGHFMPVLGFGTYAPPEVPRSKALEVTKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSTFHRPELVRPALENSLKKAQLDYVDLYLIHSPMSLKPGEELSPTDENGKVIFDIVDLCTTWEAMEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNRSKLLDFCKSKDIVLVAYSALGSQRDKRWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTAEDMKAIDGLDRNLHYFNSDSFASHPNYPYSDEY,val_WT_idx000545,cyclohexanol +val_WT_idx000843,val,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MAEQVALSRTQVCGILREELFQGDAFHQSDTHIFIIMGASGDLAKKKIYPTIWWLFRDGLLPENTFIVGYARSRLTVADIRKQSEPFFKATPEEKLKLEDFFARNSYVAGQYDDAASYQRLNSHMNALHLGSQANRLFYLALPPTVYEAVTKNIHESCMSQIGWNRIIVEKPFGRDLQSSDRLSNHISSLFREDQIYRIDHYLGKEMVQNLMVLRFANRIFGPIWNRDNIACVILTFKEPFGTEGRGGYFDEFGIIRDVMQNHLLQMLCLVAMEKPASTNSDDVRDEKVKVLKCISEVQANNVVLGQYVGNPDGEGEATKGYLDDPTVPRGSTTATFAAVVLYVENERWDGVPFILRCGKALNERKAEVRLQFHDVAGDIFHQQCKRNELVIRVQPNEAVYTKMMTKKPGMFFNPEESELDLTYGNRYKNVKLPDAYERLILDVFCGSQMHFVRSDELREAWRIFTPLLHQIELEKPKPIPYIYGSRGPTEADELMKRVGFQYEGTYKWVNPHKL,val_WT_idx000843,d-glucose +val_MD_idx004561,val,N[C@H](Cc1ccccc1)C(=O)O,MRVVVIGAGVIGLSTALCIHERYHSVLQPLDVKVYADRFTPFTTTDVAAGLWQPYTSEPSNPQEANWNQQTFNYLLSHIGSPNAANMGLTPVSGYNLFREAVPDPYWKDMVLGFRKLTPRELDMFPDYRYGWFNTSLILEGRKYLQWLTERLTERGVKFFLRKVESFEEVARGGADVIINCTGVWAGVLQPDPLLQPGRGQIIKVDAPWLKNFIITHDLEDGIGNSPYIIPGLQAVTLGGTFQVGNWNEINNIQDHNTIWEGCCRLEPTLKDAKIVGEYTGFRPVRPQVRLEREQLRFGSSNTEVIHNYGHGGYGLTIHWGCALEVAKLFGKVLEERNLLTMPPSHL,val_MD_idx004561,"5,10-methylenetetrahydrofolate" +val_MD_idx009186,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MQTVHEMLRRAVSRVPHRWAIVDAARSTFDICRTGETSRNEGSATARLWPQPARPLAVVSGNSVEAVIAVLALHRLQAVPALMNPRLKPAEISELVARGEMARAVVANDAGVMEAIRTRVPSVCVLALDDLVSGSRVPEVAGKSLPPPPCEPEQAGFVFYTSGTTGLPKGAVIPQRAAESRVLFMATQAGLRHGSHNVVLGLMPLYHTIGFFAVLVAAMAFDGTYVVVEEFDAGNVLKLIERERVTAMFATPTHLDALTTAVEQAGARLESLEHVTFAGATMPDTVLERVNRFIPGEKVNIYGTTQAMNSLYMRAVRIAGTVMRPGFFSEVRIVRVGGDVDDGCPTVKRASWRWRRRMRPFQATLTNLRLLQKSFRKAGTGRAICVRDGSGNIVVLGRVDDMIISGGENIHPSEVERILAAAPGVAEVVVIGVKDERWGQSVVACVVLQPGASASAERLDAFCRASALADFKRPRRYVFLDELPKSAMNKVLRRQLMQHVSATSSAAVVPAPAVKQRTYAPSGRAIAR,val_MD_idx009186,chorismate +val_MD_idx000865,val,N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2,MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPGRKNIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNKHSYCFEILERR,val_MD_idx000865,nadph +val_WT_idx006417,val,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1,MSFKTLSALVLALGAAVQFTSAAVPRVQKRATCADGRTTANAACCVLFPILDDIQENLFDGGQCGEEVHESLRLTFHDAIGFSPTLGGGGADGSIITFDTIETVFPANAGIDEIVSAQKPFVAKHNISAGDFIQFAGAVGVSNCPGGVRIPFFLGRPDAVAASPDHLVPEPFDSVDTILARMGDAGFSAVEVVWLLASHSIAAADLVDPSIPGTPFDSTPGVFDSQFFIETQLKGRLFPGTPDNKGEVQSPLQGEIRLQSDHLLARDPQTACEWQSMVNNQPKIQNRFAATMSKMALLGQDKSKLIDCSDVIPTPPALVGAAHLPAGFSLSDVEQACAETPFPALTADPGPVTSVPPVPGS,val_WT_idx006417,coenzyme a +val_WT_idx012227,val,N=c1nc(O)c2nc[nH]c2[nH]1,MMSGEHTLKAVRGSFIDVTRTIDNPEEIASALRFIEDGLLLIKQGKVEWFGEWENGKHQIPDTIRVRDYRGKLIVPGFVDTHIHYPQSEMVGAYGEQLLEWLNKHTFPTERRYEDLEYAREMSAFFIKQLLRNGTTTALVFGTVHPQSVDALFEAASHINMRMIAGKVMMDRNAPDYLLDTAESSYHQSKELIERWHKNGRLLYAITPRFAPTSSPEQMAMAQRLKEEYPDTWVHTHLCENKDEIAWVKSLYPDHDGYLDVYHQYGLTGKNCVFAHCVHLEEKEWDRLSETKSSIAFCPTSNLYLGSGLFNLKKAWQKKVKVGMGTDIGAGTTFNMLQTLNEAYKVLQLQGYRLSAYEAFYLATLGGAKSLGLDDLIGNFLPGKEADFVVMEPTATPLQQLRYDNSVSLVDKLFVMMTLGDDRSIYRTYVDGRLVYERN,val_WT_idx012227,d-glycerate +val_WT_idx012668,val,O=C=O,MSPQTETKAGVGFKAGVKDYKLTYYTPEYETKDTDILAAFRVSPQPGVPPEEAGAAVAAESSTGTWTTVWTDGLTSLDRYKGRCYHIEPVPGEDSQWICYVAYPLDLFEEGSVTNMFTSIVGNVFGFKALRALRLEDLRIPPTYSKTFQGPPHGIQVERDKLNKYGRPLLGCTIKPKLGLSAKNYGRACYECLRGGLDFTKDDENVNSQPFMRWRDRFVFCAEAIYKSQAETGEIKGHYLNATAGTCEEMIKRAVFARELGVPIVMHDYLTGGFTANTTLAHYCRDNGLLLHIHRAMHAVIDRQKNHGMHFRVLAKALRMSGGDHIHSGTVVGKLEGEREMTLGFVDLLRDDFIEKDRARGIFFTQDWVSMPGVIPVASGGIHVWHMPALTEIFGDDSVLQFGGGTLGHPWGNAPGAAANRVALEACVQARNEGRDLAREGNEIIRAACKWSPELAAACEVWK,val_WT_idx012668,d-cycloserine +val_MD_idx008801,val,OC1OC[C@H](O)[C@H](O)[C@H]1O,MLTTGKKEFWFVVGSQHLYGEETLAEVRAHAQAMTDALNESAVLPYPLVLQDLAVNADKITSIMKEVNYRDEVAGVITWMHTFSPAKMWIRGTKLLQKPLLHLATQFNESIPWPTIDMDFMNLNQSAHGDREYGFINARLKKQNKVVVGYWERPEVQQQIAEWMDVAVAYNESFNIKVARFGDNMRNVAVTEGDKIEAQIQFGWTVDYFGIGDLVQYVNAVTDEEINRLFAEYADLYEFDYGTYSREDWEKSVKVQASYEIAIKRFLDDGGYNAFTTNFEDLYGMKQLPGLAVQRLMAQGYGFAGEGDWKTAALDRLLKVMSRNQSTGFMEDVTYELAAGQESILQSHMLEVDPSLASNKPKIIVSPLGIGDREDPARLVFDGKAGDGVVVSMADFGTHYKLLINEVSAFEPTVPAPNLPVARVLWEVKPNFQDGVKAWLENGGGHHTVVSLFLTTDQMITYAKLVDLEYVVIK,val_MD_idx008801,"n6-(1,2-dicarboxyethyl)-amp" +val_MD_idx008265,val,O=C(O)CCc1c[nH]c(Cc2[nH]c(Cc3[nH]c(Cc4[nH]c(CO)c(CC(=O)O)c4CCC(=O)O)c(CC(=O)O)c3CCC(=O)O)c(CC(=O)O)c2CCC(=O)O)c1CC(=O)O,MKVLLLKDAKEDDCGQDPYIRELGLYGLEATLIPVLSFEFLSLPSFSEKLSHPEDYGGLIFTSPRAVEAAELRLEQNNKTEVWERSLKEKWNAKSVYVVGNATASLVSKIGLDTEGETCGNAEKLAEYICSRESSALPLLFPCGNLKREILPKALKDKGIAMESITVYQTVAHPGIQGNLNSYYSQQGVPASITFFSPSGLTYSLKHIQELSGDNIDQIKFAAIGPTTARALAAQGLPVSCTAESPTPQALATGIRKALQPHGCC,val_MD_idx008265,d-glyceraldehyde 3-phosphate +val_MD_idx000731,val,CC(C)[C@H](N)C(=O)O,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTATDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGVIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,val_MD_idx000731,nad+ +val_WT_idx007993,val,O=S([O-])[O-],MMFVTYAKPLVGARRGLAPTGSAAPGVYPLTEVLLRDRLRRQRQCRTARRNIIANLSSEQSRKKHTVVPITTRKHIEEAIRDGTLDQLKLNPYELPKLNSDYLRHPLMEELGNDQIFISDDCIGLIKFHGGYLQDNRDQRVRGELKKYQFMLRLKMPAGECPPSLYTTLDDISETYGNKTLRLTTRSSFQIHGIHKSNLKTVVQSIVRAGGGLYGASGDCSRNVIAPPAPFVDAAYAQARHVARMVAELFAIQSHAFADLWLDGELAASIEYWKKELDMDEVRRLMTEDNGRGQVLQDSVEPLYGKLYLPRKFKVGVTVPGDNSIDIYTHDIGIVVFCDAQGQLEGANILVGGGMGRTHNKEETFARAADPLGYVPAAALYDTLKAILAAQRDHGNRAVRTNARMKYLVHRLGIDRFRELVKSYMVGGGSALESIRSMPPWTFQDYLGWREQGDGRWFFGLYVQNGRIKDELKKALRALTDRFNFPLVCTPQQNLLITQVPATARPDVETLLASFGVETAASALDPLMRDAMACPALPLCPPAITEAERVMPRYVQRVRELLSKVGISPHASFVMRMTGCPNGCTRPYMAELGFVGSGPNCTYQVWLGGSPMQTRLAWPYIDRVTDDQVERVLEPVFVFWKSAREPDESFGDFCDRVGKAQLEAYAQRYWDGVPAAPVS,val_WT_idx007993,phosphate +val_WT_idx006513,val,Cc1ccc(O)c(O)c1,GSGSAATDKFKAERATADTSPERLAAIAKDALGALNDVILKHGVTYPEYRVFKQWLIDVGEGGEWPLFLDVFIEHSVEEVLARSRKGTMGSIEGPYYIENSPELPSKCTLPMREEDEKITPLVFSGQVTDLDGNGLAGAKVELWHADNDGYYSQFAPHLPEWNLRGTIIADEEGRYEITTIQPAPYQIPTDGPTGQFIEAQNGHPWRPAHLHLIVSAPGKESVTTQLYFKGGEWIDSDVASATKPELILDPKTGDDGKNYVTYNFVLDPA,val_WT_idx006513,tripropionin +val_WT_idx010984,val,O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,MMTTFNRAIIPDAIRTNGATPNPWWSNAVVYQIYPRSFQDTNGDGFGDLKGITSRLDYLADLGVDVLWLSPVYKSPQDDNGYDISDYQDIDPLFGTLDDMDELLAEAHKRGLKVVMDLVVNHTSDEHAWFEASKNKDDEHADWYWWRPARPGTTPGEPGSEPNQWGSYFGGSAWEYCPERGEYYLHQFSKKQPDLNWENPAVRRAVYDMMNWWLDRGIDGFRMDVITLISKRTDANGRLPGEYGSELDDLPVGEEGYSNPNPFCADGPRQDEFLKEMRREVFAGREGFLTVGEAPGITPVRNEHITNPANGELDMLFLFDHVDFDCDGVKWKPLPLDLPGFKRIMAGYQTAVENVGWASLFTGNHDQPRVVSRWGDDSSEESRVRSAKALGLMLHMHRGTPYVYQGEELGMTNAHFTSLDQYRDLESLNAYRQRVEEAKVQSPESMLAGIAARGRDNSRTPMQWDGSAYAGFTAPDAATEPWISVNPNHAEINAAGEFDDPDSVYAFYKKLIALRHNSSIVAAGEWQLIDADDAHVYAFTRTLGNERLLVVVNLSGRTVDLPRESTELIAGGVTEPDIILSTYDAPHTVVSLANRELDPWEAAAVQL,val_WT_idx010984,l-lactate +val_WT_idx006160,val,COc1cccc(CO)c1,MVRSCAYKAIAAASLLSQLASAAITSCPNNETVWETPIGVKYTLCPGSDYQNGGASLQTVRDIQSSLECAKICDSDARCNRAVYDNVNKACDVKNSTNPMQWAADDRFETIRLTNDLPEGAFISTCSFNETSYRVPETNAEYRICPDTDYTGVNAKVVEGVTTIQACAELCSNTQDCRKSVFDHINNACAIKAAEPATSIFWVQDKQFSTIRLPENIDPAVKGKWGDLIRLPVIPVAAYIVPSYPEPSRLLFFSSWSNDAFSGASGMTQFGDYDFATGAISQRTVTNTHHDMFCPGISQLEDGRILIQGGSDADTVSIYDPATNEFTRGPNMTLARGYQTSCTLSNGKVFTIGGAYSGERVGKNGEVYDPVANAWTYLPGADFRPMLTNDHEGIWREDNHAWLFGWKNGSIFQAGPSKDQHWYGIQGNGTVAKAATRDDDDAMCGVWVMYDAVAGKIFSAGGSPDYTDSPATQRAHITTIGEPNTPAEVERVADMGFPRGFANAVVLPDGQVLVTGGQRMSLVFTNTDGILVAELFNPETREWKQMAPMAVPRNYHSVSILLPDATVFSGGGGMCWVQNVGDSTAGCDKTVDHSDGEIFEPPYLFNEDGSRAARPVISAISADPIKAGATLTFTVEGVEGQGTAALIRLGSVTHSVNSDQRRVPLNVTVSGNEYSATLPDDYGILLPGYYYLFVSTPQGTPSIAKTVHVIL,val_WT_idx006160,3-phospho-d-glycerate +val_MD_idx000430,val,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEESEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDVYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGEFIQVGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPEYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTGAPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEEGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDRHK,val_MD_idx000430,16-hydroxyhexadecanoic acid +val_WT_idx008245,val,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccccc1,MAPLVKNHGEHQHAKILAIGTANPPNVYYQKDYPDFLFRVTKNEHRTDLREKFDRICEKSRTRKRYLHLTEEILKANPSIYTYGAPSLDVRQDMLNPEVPKLGQQAALKAIKEWGQPISKITHLIFCTASCVDMPGADFQLVKLLGLNPSVTRTMIYEAGCYAGATVLRLAKDFAENNEGARVLVVCAEITTVFFHGLTDTHLDILVGQALFADGASAVIVGANPEPKIERPLFEIVACRQTIIPNSEHGVVANIREMGFTYYLSGEVPKFVGGNVVDFLTKTFEKVDGKNKDWNSLFFSVHPGGPAIVDQVEEQLGLKEGKLRATRHVLSEYGNMGAPSVHFILDDMRKKSIEEGKSTTGEGLEWGVVIGIGPGLTVETAVLRSESITC,val_WT_idx008245,d-fructose 1-phosphate +val_WT_idx005735,val,O=C(O)C[C@H](O)C(=O)O,MAGGGVEDTYGEDRATEDQLITPWSFSVASGYTLLRDPRHNKGLAFSEAERDAHYLRGLLPPSIVSQELQEKKLMHNLRNYTVPLQRYIAMMDLQERNERLFYKLLIDNVEELLPVVYTPTVGEACQKYGSIYRRPQGLYISLKDKGKILEVLKNWPERSIQVIVVTDGERILGLGDLGCQGMGIPVGKLSLYTALGGVRPSACLPITIDVGTNNESLLNDEFYIGLKQRRATGEEYHELLEEFMTAVKQNYGEKVLVQFEDFANHNAFDLLAKYSKSHLVFNDDIQGTASVVLAGLIAALKVVGGTLADHTYLFLGAGEAGTGIAELIALEMSKQTEIPINDCRKKVWLVDSRGLIVESRKESLQHFKQPFAHEHEPVKTLLEAVQSIKPTVLIGTSGVGKTFTQEVVEAMAAFNEKPVIFALSNPTSHSECTAEEAYTWTKGSAVFASGSPFDAVEYEGKTYVPGQSNNAYIFPGFGLGVVISGAIRVHDDMLLAASEALAEQVSEDNFARGLIFPPFTNIRKISAHIAAKVAAKAYELGLASRLPRPDDLVKYAESCMYTPAYRCYR,val_WT_idx005735,ganciclovir +val_WT_idx001236,val,N[C@@H](CS)C(=O)O,MERTELLKPRTLADLIRILHELFAGDEVNVEEVQAVLEAYESNPAEWALYAKFDQYRYTRNLVDQGNGKFNLMILCWGEGHGSSIHDHTDSHCFLKLLQGNLKETLFDWPDKKSNEMIKKSERTLRENQCAYINDSIGLHRVENVSHTEPAVSLHLYSPPFDTCHAFDQRTGHKNKVTMTFHSKFGIRTPFTTSGSLENN,val_WT_idx001236,"5alpha-pregnan-3alpha,20alpha-diol" +val_WT_idx002555,val,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MQEIIDQFAIDKEKMEIIVSKLLEEMENGLQDKPSTLQMLPTYAPIPTGKEVGTFMGIDVGGTNLRVLLLEIPEPGVRGELKSVECIMPKTSTTVDQFFGFIAQKIKEFVENNNLKEKEIKAGLTFSFAVEQIAIDKGIQQSWSKGWDVKESIGKDIVEIFHNQLAKINVNNIRIVAFINDTVGTFANLAYDDASCGMGLIFGTGTNGCYIEKTSNFAASKLKSVYKEDYMIVNTEWGGLQFPELGLNRFDDMINDVSVNKDQQRYEKMISGIYMGWLARLAIRELIEKKVIFERYADAEVFSNSPDDTQFNDKKKYSSRHTEIVEDTSPELSRVDTILKSLGVNDSTLEERKILKAITEAVVKRAAYLSAAATVALYRKMVPYMKERTTAGIDGTVYEKSVPFKRFYLEAIRLLQPKENFTCQLSKDGSGLGAVIVAAAVACKH,val_WT_idx002555,m-fluorobenzyl alcohol +val_MD_idx002841,val,O=C(O)C(=O)Cc1ccccc1,MKIIAYAVRDDERPFFDTWMKENPDVEVKLVPELLTEDNVDLAKGFDGADVLQQKDYTAEVLNKLADEGVKNISLRNVGVDNLDVPTVKARGLNISNVPAYSPNAIAELSVTQLMQLLRQTPMFNKKLAKQDFRWAPDIAKELNTMTVGVIGTGRIGRAAIDIFKGFGAKVIGYDVYRNAELEKEGMYVDTLDELYAQADVITLHVPALKDNYHMLNADAFSKMKDGAYILNFARGTLIDSEDLIKALDSGKVAGAALVTYEYETKIFNKDLEGQTIDDKVFMNLFNRDNVLITPHTAFYTETAVHNMVHVSMNSNKQFIETGKADTQVKFD,val_MD_idx002841,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +val_WT_idx000928,val,CC(=O)C(C)(O)C(=O)O,MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKEAIAEKRASWRKATENGFKVGTYEELIPQADLVINLTPDKQHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG,val_WT_idx000928,nadph +val_MD_idx001448,val,CC(=O)[O-],MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHLVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,val_MD_idx001448,5alpha-androstane-3alpha-ol-17-one +val_MD_idx001697,val,[Ca+2],MRIRRQAGTGARASMARAIGVMTTALAVLVGAVGGVAGAEVSTAQDNPYERGPDPTEDSIEAIRGPFSVATERVSSFASGFGGGTIYYPRETDEGTFGAVAVAPGFTASQGSMSWYGERVASQGFIVFTIDTNTRLDQPGQRGRQLLAALDYLVERSDRKVRERLDPNRLAVMGHSMGGGGSLEATVMRPSLKASIPLTPWNLDKTWGQVQVPTFIIGAELDTIAPVSTHAKPFYESLPSSLPKAYMELDGATHFAPNIPNTTIAKYVISWLKRFVDEDTRYSQFLCPNPTDRAIEEYRSTCPY,val_MD_idx001697,3-bromopyruvate +val_MD_idx008423,val,N[C@@H](Cc1ccccc1)C(=O)O,MKTLSQAQSKTSSQQFSFTGNSSANVIIGNQKLTINDVARVARNGTLVSLTNNTDILQGIQASCDYINNAVESGQPIYGVTSGFGGMANVAISREQASELQTNLVWFLKTGAGNKLPLADVRAAMLLRANSHMRGASGIRLELIKRMEIFLNAGVTPYVYEFGSIGASGDLVPLSYITGSLIGLDPSFKVDFNGKEMDAPTALRQLNLSPLTLLPKEGLAMMNGTSVMTGIAANCVYDTQILTAIAMGVHALDIQALNGTNQSFHPFIHNSKPHPGQLWAADQMISLLANSQLVRDELDGKHDYRDHELIQDRYSLRCLPQYLGPIVDGISQIAKQIEIEINSVTDNPLIDVDNQASYHGGNFLGQYVGMGMDHLRYYIGLLAKHLDVQIALLASPEFSNGLPPSLLGNRERKVNMGLKGLQICGNSIMPLLTFYGNSIADRFPTHAEQFNQNINSQGYTSATLARRSVDIFQNYVAIALMFGVQAVDLRTYKKTGHYDARACLSPATERLYSAVRHVVGQKPTSDRPYIWNDNEQGLDEHIARISADIAAGGVIVQAVQDILPCLH,val_MD_idx008423,2-phospho-d-glycerate +val_WT_idx000720,val,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSNAEKALGVALIGTGFMGKCHAMAWRNVATAFGGLPPRLEVLADMPADKAHSLASSFGFARGTADWREAVNDPAVDVVSITTPNGLHREMAEAALAAGKHVWLEKPMALSVEDAQAMEAAARASDRRTIIGYNYTRSPAFRAAVDLIAEGAIGRPIHFRGMYDEDYMADPDLPWSWRLTRKDGGLGALGDLGCHLVSVMVSLMGPVARVYAQADTVITDRPHQGGTARVENEDQAQALIRFASGTSGEFSCSRVARGYRCRLAWEVQGTEGTLRFDQERMNELWLYQPGRPEIDGFRRILTGPAQPGFAAFCPGGGHNFGFNEQKVVEAEMLRQAIAGRGKAWPDFTDGLTIERVIHGMATSAQTGQPVNF,val_WT_idx000720,d-psicose +val_WT_idx003841,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,MQEIIGASLVFLCNEKCEVLEDYGVVFDEKIVEIGDYQSLTLKYPHLKAQFFENSVLLPAFINAHTHFEFSNNKASFDYGSFSGWLGSVLNNGGAILENCQGAIQNAISTQLKSGVGSVGAISNHLIEVNLLKESPLNAVVFLEFLGSSYSLEKLKAFEAKFKELKDLEDKKLKAALAVHAPYSVQKDMALSVIQLAKDSQSLLSTHFLESLEELEWVENSKGWFENFYQHFLKESHFKSLYKGANDYIDMFKDTHTLFVHNQFASLEALKRIKSQVKNAFLITCPFSNRLLSGQALDLERTKEAGLSVSVATDGLSSNISLSLLDELRAFLLTHNMPLLELAKIALLGATRHGAKALALNNGEIEANKRADLSVFGFNEKFTKEQAILQFLLHAKEVECLFLGGKRVI,val_WT_idx003841,nadph +val_WT_idx000302,val,CC[C@@H](O)CO,AKPAAENLSLVVHGPGDLRLENYPIPEPGPNEVLLKMHSVGICGSDVHYWQGRIGDFVVKKPMVLGHEASGTVVKVGSLVRHLQPGDRVAIQPGAPRQTDEFCKIGRYNLSPTIFFCATPPDDGNLCRFYKHNANFCYKLPDNVTFEEGALIEPLSVGIHACRRAGVTLGNKVLVCGAGPIGLVNLLAAKAMGAAQVVVTDLSASRLSKAKEVGADFILEISNESPEEIAKKVEGLLGSKPEVTIECTGVETSIQAGIYATHSGGTLVLVGLGSEMTSVPLVHAATREVDIKGVFRYCNTWPMAISMLASKSVNVKPLVTHRFPLEKALEAFETSKKGLGLKVMIKCDPSDQNP,val_WT_idx000302,all-trans-dehydroretinal +val_WT_idx010312,val,CCCCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1,MLDMPIDPVYYQLAEYFDSLPKFDQFSSAREYREAINRIYEERNRQLSQHERVERVEDRTIKGRNGDIRVRVYQQKPDSPVLVYYHGGGFVICSIESHDALCRRIARLSNSTVVSVDYRLAPEHKFPAAVYDCYDATKWVAENAEELRIDPSKIFVGGDSAGGNLAAAVSIMARDSGEDFIKHQILIYPVVNFVAPTPSLLEFGEGLWILDQKIMSWFSEQYFSREEDKFNPLASVIFADLENLPPALIITAEYDPLRDEGEVFGQMLRRAGVEASIVRYRGVLHGFINYYPVLKAARDAINQIAALLVFD,val_WT_idx010312,3-dehydroshikimate +val_MD_idx008729,val,O=C[C@H](O)COP(=O)(O)O,MARTFFVGGNFKLNGSKQSIKEIVERLNTASIPENVEVVICPPATYLDYSVSLVKKPQVTVGAQNAYLKASGAFTGENSVDQIKDVGAKWVILGHSERRSYFHEDDKFIADKTKFALGQGVGVILCIGETLEEKKAGKTLDVVERQLNAVLEEVKDWTNVVVAYEPVWAIGTGLAATPEDAQDIHASIRKFLASKLGDKAASELRILSGGSANGSNAVTFKDKADVDGFLVGGASLKPEFVDIINSRN,val_MD_idx008729,n(omega)-(l-arginino)succinate +val_WT_idx013726,val,C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O,MECFRIVEDGVKDESENLTLDAIRDSLIQQEDNIIFSLIERAQYKMNTRTYDPNRFRIPGFDGSLVEFMLKETECLHAKASFFVRRYCSPDEHAFFPDDLPEPILPPLEYPKVLHQAAKAININTRIWKMYYSNLLPSFVSDGDDGNYGSTAACDVKCLQALSKRIHYGKFVAEAKFRESPHLFEPHIRAQDPQELMRLVTFESVEASVQKRVEHKARTYGQEIDANGTKPTPLYKVEPKLVARLYGDWVMPLTKDVQVEYLLRRLD,val_WT_idx013726,vanillate +val_WT_idx006907,val,CCCCCCCCCCCCCC(=O)O,MGFSVFTPTRSLDGVSGFFQGAFLLSLFLVLFKAVQFYLRRQWLLKALEKFPSTPSHWLWGHDLKDREFQQVLTWVEKFPGACLQWLSGSKTRVLLYDPDYVKVVLGRSDPKASGIYQFLAPWIGYGLLLLNGKKWFQHRRMLTPAFHYGILKPYVKIMADSVNIMLDKWEKLDDQDHPLEIFHYVSLMTLDTVMKCAFSHQGSVQLDVNSRSYTKAVEDLNNLTFFRVRSAFYGNSIIYNMSSDGRLSRRACQIAHEHTDGVIKMRKAQLQNEEELQKARKKRHLDFLDILLFAKMEDGKSLSDEDLRAEVDTFMFEGHDTTASGISWVFYALATHPEHQERCREEVQSILGDGTSVTWDHLDQIPYTTMCIKEALRLYPPVPSVSRELSSPVTFPDGRSIPKGITTTILIYGLHHNPSYWPNPKVFDPSRFSPDSPRHSHAYLPFSGGARNCIGKQFAMNELKVAVALTLLRFELLPDPTRIPVPMARLVLKSKNGIHLRLKKLR,val_WT_idx006907,nad+ +val_MD_idx005429,val,OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,MENGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYGEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMLEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGMSTVPEVIVARHCGLRVFGFSLITNKVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLPDKAS,val_MD_idx005429,cd2+ +val_WT_idx009778,val,N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O,MAALRQPQVAELLAEARRAFREEFGAEPELAVSAPGRVNLIGEHTDYNQGLVLPMALELMTVLVGSPRKDGLVSLLTTSEGADEPQRLQFPLPTAQRSLEPGTPRWANYVKGVIQYYPAAPLPGFSAVVVSSVPLGGGLSSSASLEVATYTFLQQLCPDSGTIAARAQVCQQAEHSFAGMPCGIMDQFISLMGQKGHALLIDCRSLETSLVPLSDPKLAVLITNSNVRHSLASSEYPVRRRQCEEVARALGKESLREVQLEELEAARDLVSKEGFRRARHVVGEIRRTAQAAAALRRGDYRAFGRLMVESHRSLRDDYEVSCPELDQLVEAALAVPGVYGSRMTGGGFGGCTVTLLEASAAPHAMRHIQEHYGGTATFYLSQAADGAKVLCL,val_WT_idx009778,nadph +val_MD_idx003378,val,CCC(C)c1ccc(O)cc1,MSKTQEFRPLTLPPKLSLSDFNEFIQDIIRIVGSENVEVISSKDQIVDGSYMKPTHTHDPHHVMDQDYFLASAIVAPRNVADVQSIVGLANKFSFPLWPISIGRNSGYGGAAPRVSGSVVLDMGKNMNRVLEVNVEGAYCVVEPGVTYHDLHNYLEANNLRDKLWLDVPELGGGSVLGNAVERGVGYTPYGDHWMMHSGMEVVLANGELLRTGMGALPDPKRPETMGLKPEDQPWSKIAHLFPYGFGPYIDGLFSQSNMGIVTKIGIWLMPNPRGYQSYLITLPKDGDLKQAVDIIRPLRLGMALQNVPTIRHILLDAAVLGDKRSYSSRTEPLSDEELDKIAKQLNLGRWNFYGALYGPEPIRRVLWETIKDAFSAIPGVKFYFPEDTPENSVLRVRDKTMQGIPTYDELKWIDWLPNGAHLFFSPIAKVSGEDAMMQYAVTKKRCQEAGLDFIGTFTVGMREMHHIVCIVFNKKDLIQKRKVQWLMRTLIDDCAANGWGEYRTHLAFMDQIMETYNWNNSSFLRFNEVLKNAVDPNGIIAPGKSGVWPSQYSHVTWKL,val_MD_idx003378,l-tryptophan +val_WT_idx002344,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKIYTKNGDKGQTRIIGKQILYKNDPRVAAYGEVDELNSWVGYTKSLINSHTQVLSNELEEIQQLLFDCGHDLATPADDERHSFKFKQEQPTVWLEEKIDNYTQVVPAVKKFILPGGTQLASALHVARTITRRAERQIVQLMREEQINQDVLIFINRLSDYFFAAARYANYLEQQPDMLYRNSKDVFR,val_WT_idx002344,estradiol-17beta +val_WT_idx009485,val,O=C(O)CC(=O)C(=O)O,MRGLSRRVQAMKPSATVAVNAKALELRRQGVDLVALTAGEPDFDTPEHVKEAARRALAQGKTKYAPPAGIPELREALAEKFRRENGLSVTPEETIVTVGGKQALFNLFQAILDPGDEVIVLSPYWVSYPEMVRFAGGVVVEVETLPEEGFVPDPERVRRAITPRTKALVVNSPNNPTGAVYPKEVLEALARLAVEHDFYLVSDEIYEHLLYEGEHFSPGRVAPEHTLTVNGAAKAFAMTGWRIGYACGPKEVIKAMASVSSQSTTSPDTIAQWATLEALTNQEASRAFVEMAREAYRRRRDLLLEGLTALGLKAVRPSGAFYVLMDTSPIAPDEVRAAERLLEAGVAVVPGTDFAAFGHVRLSYATSEENLRKALERFARVLGRA,val_WT_idx009485,(s)-1-indanol +val_WT_idx006051,val,O=C1C=CC(=O)C=C1,MSLSTEQMLRDYPRSMQINGQIPKNAIHETYGNDGVDVFIAGSGPIGATYAKLCVEAGLRVVMVEIGAADSFYAVNAEEGTAVPYVPGYHKKNEIEFQKDIDRFVNVIKGALQQVSVPVRNQNVPTLDPGAWSAPPGSSAISNGKNPHQREFENLSAEAVTRGVGGMSTHWTCSTPRIHPPMESLPGIGRPKLSNDPAEDDKEWNELYSEAERLIGTSTKEFDESIRHTLVLRSLQDAYKDRQRIFRPLPLACHRLKNAPEYVEWHSAENLFHSIYNDDKQKKLFTLLTNHRCTRLALTGGYEKKIGAAEVRNLLATRNPSSQLDSYIMAKVYVLASGAIGNPQILYNSGFSGLQVTPRNDSLIPNLGRYITEQPMAFCQIVLRQEFVDSVRDDPYGLPWWKEAVAQHIAKNPTDALPIPFRDPEPQVTTPFTEEHPWHTQIHRDAFSYGAVGPEVDSRVIVDLRWFGATDPEANNLLVFQNDVQDGYSMPQPTFRYRPSTASNVRARKMMADMCEVASNLGGYLPTSPPQFMDPGLALHLAGTTRIGFDKATTVADNNSLVWDFANLYVAGNGTIRTGFGENPTLTSMCHAIKSARSIINTLKGGTDGKNTGEHRNL,val_WT_idx006051,atp +val_WT_idx010283,val,CCCC(=O)Oc1ccc([N+](=O)[O-])cc1,MNRRDAIKTLGAGAIAGALATRIPLSISQTPPQINYSNLVPKEFGWAPVNNIHIYYEIYGSGEPLIMIMGYLGNLESWGPIIINGLASQYEVIIFDNRGTGRSGTVGQDPLHDALTYTIPLYASDTIGLLNYLGYSNLNVLGWSMGGFVAQQIAIDYPSYVNKLVLLCTAPNIYLYPPKVSPQSIITGFTASDPTVTVETIIPYLVPSDWLQAHPDVAKYVLFTLEKYPISYTSVLKQTNALATFNSVGQLQNITAPTLVIGGDSDLLLPPQNSQYLAENIPNAQLYIFSPDAGHGLIYQYPTQFINLVTSFLG,val_WT_idx010283,2-oxocaproate +val_MD_idx007944,val,O=C([O-])C(=O)c1ccccc1,MASVHGTTYELLRRQGIDTVFGNPGANELPFLKDFPEDFRYILALQEACVVGIADGYAQASRKPAFINLHSAAGTGNAMGALSNAWNSHSPLIVTAGQQTRAMIGVEALLTNVDAANLPRPLVKWSYEPASAAEVPHAMSRAIHMASMAPQGPVYLSVPYDDWDKDADPQSHHLFDRHVSSSVRLNDQDLDILVKALNSASNPAIVLGPDVDAANANADCVMLAERLKAPVWVAPSAPRCPFPTRHPCFRGLMPAGIAAISQLLEGHDVVLVIGAPVFRYHQYDPGQYLKPGTRLISVTCDPLEAARAPMGDAIVADIGAMASALANLVEESSRQLPTAAPEPAKVDQDAGRLHPETVFDTLNDMAPENAIYLNESTSTTAQMWQRLNMRNPGSYYFCAAGGLGFALPAAIGVQLAEPERQVIAVIGDGSANYSISALWTAAQYNIPTIFVIMNNGTYGALRWFAGVLEAENVPGLDVPGIDFRALAKGYGVQALKADNLEQLKGSLQEALSAKGPVLIEVSTVSPVK,val_MD_idx007944,adpribose +val_WT_idx008758,val,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O,MAPRRWHHNCRRMASFVRIGLYTLLFLMGYIVPLIIFYNRSGTETFEDTPRPGERFISDENFFHCIAERLSYKDQHPARIPYVLIPVTMDYQDIKQLFCNITVPMTYIMFINNGMFRPLRSLLDRLAVELRDYVDQNLFIIHHPENIGYASAVNEGLRHALNFSVAQVPWIFITNADVRFAPGLMDEFVSQAHIRTQGQLERIRRLDEEIVAEIKTLKNVPDPRFAFRSSRHPIVTASSLPYRIRTMPPEQMKKQFADAYGIFFTDHKEFMATFALSRLAIATLGFFDENFYPAYGEDHDYMWRMNALGYRKYFSERGKYVHFQNANLNVGGSAKNRGVFKDTAYFVQNVKFWRMNNELFRLQYRHAKWFPDDVTIYRGVRRRPLPFNGTIPVDMWVLDAERQRSIWQIGESMRCHRDYKPYSTKLLDFAVDPS,val_WT_idx008758,n(omega)-(l-arginino)succinate +val_WT_idx004067,val,CC(O)(CC(=O)C(=O)[O-])C(=O)[O-],MNTLIGKTGIVVRNIQRAELDSIDALGRLGVATVHEAQNRKGLLSSKMRPIQQGTSLAGSAVTVLVAPGDNWMFHVAVEQCRPGDVLVVSPSSPCTDGYFGDLLATSLQARGVRALIVDAGVRDTQTLRDMGFAVWARAINAQGTVKETLGSVNLPVICGGQLINPGDIVVADDDGVVVVRRDECESTLVAAAERAGLEEEKRLRLAAGELGLDIYKMRERLEAKGLRYVDNIEDLEG,val_WT_idx004067,coenzyme a +val_WT_idx004702,val,CCCCCO,MKAARLHEYNKPLRIEDVDYPRLEGRFDVIVRIAGAGVCHTDLHLVQGMWHELLQPKLPYTLGHENVGYIEEVAEGVEGLEKGDPVILHPAVTDGTCLACRAGEDMHCENLEFPGLNIDGGFAEFMRTSHRSVIKLPKDISREKLVEMAPLADAGITAYRAVKKAARTLYPGAYVAIVGVGGLGHIAVQLLKVMTPATVIALDVKEEKLKLAERLGADHVVDARRDPVKQVMELTRGRGVNVAMDFVGSQATVDYTPYLLGRMGRLIIVGYGGELRFPTIRVISSEVSFEGSLVGNYVELHELVTLALQGKVRVEVDIHKLDEINDVLERLEKGEVLGRAVLIP,val_WT_idx004702,methyl methanethiolsulfonate +val_MD_idx001273,val,C=C(C)CCOP(=O)(O)OP(=O)(O)O,MNLEKINELTAQDMAGVNAAILEQLNSDVQLINQLGYYIVSGGGKRIRPMIAVLAARAVGYEGNAHVTIAALIEFIHTATLLHDDVVDESDMRRGKATANAAFGNAASVLVGDFIYTRAFQMMTSLGSLKVLEVMSEAVNVIAEGEVLQLMNVNDPDITEENYMRVIYSKTARLFEAAAQCSGILAGCTPEEEKGLQDYGRYLGTAFQLIDDLLAYNADGEQLGKNVGDDLNEGKPTLPLLHAMHHGTPEQAQMIRTAIEQGNGRHLLEPVLEAMNACGSLEWTRQRAEEEADKAIAALQVLPDTPWREALIGLAHIAVQRDR,val_MD_idx001273,nadh +val_MD_idx005965,val,CC(O)=N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O,MATESPATRRVQVAEHPRLLKLKEMFNSKFGSIPKFYVRAPGRVNIIGEHIDYCGYSVLPMAVEQDVLIAVEPVKTYALQLANTNPLYPDFSTSANNIQIDKTKPLWHNYFLCGLKGIQEHFGLSNLTGMNCLVDGNIPPSSGLSSSSALVCCAGLVTLTVLGRNLSKVELAEICAKSERYIGTEGGGMDQSISFLAEEGTAKLIEFSPLRATDVKLPSGAVFVIANSCVEMNKAATSHFNIRVMECRLAAKLLAKYKSLQWDKVLRLEEVQAKLGISLEEMLLVTEDALHPEPYNPEEICRCLGISLEELRTQILSPNTQDVLIFKLYQRAKHVYSEAARVLQFKKICEEAPENMVQLLGELMNQSHMSCRDMYECSCPELDQLVDICRKFGAQGSRLTGAGWGGCTVSMVPADKLPSFLANVHKAYYQRSDGSLAPEKQSLRATKPGGGALVLLEA,val_MD_idx005965,acetyl phosphate +val_WT_idx000505,val,O=Cc1ccccc1Cl,MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF,val_WT_idx000505,12-hydroxydodecanoic acid +val_WT_idx004077,val,CCC(O)CC(=O)C(=O)[O-],MKLEGKKVTVHDMTLRDGMHPKRHQMTLEQMKSIACGLDAAGIPLIEVTHGDGLGGSSVNYGFPAHSDEEYLGAVIPLMKQAKVSALLLPGIGTVEHLKMAKDLGVNTIRVATHCTEADVSEQHITQSRKLGLDTVGFLMMAHMASPEKLVSQALLMQGYGANCIYVTDSAGYMLPDDVKARLSAVRAALKPETELGFHGHHNLAMGVANSIAAIEAGATRIDAAAAGLGAGAGNTPMEVFIAVCARMGIETGVDVFKIQDVAEDLVVPIMDHVIRIDRDSLTLGYAGVYSSFLLFAKRASAKYGVPARDILVELGRRGMVGGQEDMIEDTAMTMARERGLTLTAA,val_WT_idx004077,d-glyceraldehyde 3-phosphate +val_WT_idx000889,val,C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12,MNSKQQTVRLSDGHFIPVLGFGTYAPREVPKSKALEATKIAIDAGFRHIDSAAVYQNEKEVGLAIRSKIADGTVKREDIFYTSKVWCTFNHPERVQVCLEQSLKQLQLEYVDLYLIHFPMALKPEEDLKAKDENEKLLFDVVDICDTWKAMEKCKDAGLAKSIGVSNFNRRQLEKILNKPGLKHRPVCNQVECHPYLNQRKLLDFCKSKDIVLVAYSALGSHRETRCVDKSLPVLLADPVLCAIAKKYNWTPALIALRYQLERGVVVLAKSFTEKRIKENMQVFEFQLTSEDMKVLDGLNKNIRYMSGSRFQGHPDFPFLDEY,val_WT_idx000889,nadph +val_MD_idx003268,val,O=C(O)[C@H](O)COP(=O)(O)O,MAKVSLEKDKIKFLLVEGVHQKALESLRAAGYTNIEFHKGALDDEQLKESIRDAHFIGLRSRTHLTEDVINAAEKLVAIGCFCIGTNQVDLDAAAKRGIPVFNAPFSNTRSVAELVIGELLLLLRGVPEANAKAHRGVWNKLAAGSFEARGKKLGIIGYGHIGTQLGILAESLGMYVYFYDIENKLPLGNATQVQHLSDLLNMSDVVSLHVPENPSTKNMMGAKEISLMKPGSLLINASRGTVVDIPALCDALASKHLAGAAIDVFPTEPATNSDPFTSPLCEFDNVLLTPHIGGSTQEAQENIGLEVAGKLIKYSDNGSTLSAVNFPEVSLPLHGGRRLMHIHENRAGVLTALNKIFAEQGVNIAAQYLQTSAQMGYVVIDIEADEDVAEKALQAMKAIPGTIRARLLY,val_MD_idx003268,o2 +val_WT_idx013351,val,N=c1nc(O)c2c([nH]1)N1[C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@](O)([C@H]3O)[C@H]1N2,MSQLTHINAAGEAHMVDVSAKAETVREARAEAFVTMRSETLAMIIDGRHHKGDVFATARIAGIQAAKRTWDLIPLCHPLMLSKVEVNLQAEPEHNRVRIETLCRLTGKTGVEMEALTAASVAALTIYDMCKAVQKDMVIGPVRLLAKSGGKSGDFKVEADD,val_WT_idx013351,acetyl phosphate +val_MD_idx005213,val,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MTKVETRLEILDVTLRDGEQTRGVSFSTSEKLNIAKFLLQKLNVDRVEIASARVSKGELETVQKIMEWAATEQLTERIEILGFVDGNKTVDWIKDSGAKVLNLLTKGSLHHLEKQLGKTPKEFFTDVSFVIEYAIKSGLKINVLLEDWSNGFRNSPDYVKSLVEHLSKEHIERIFLPDTLGVLSPEETFQGVDSLIQKYPDIHFEFHGHNDYDLSVANSLQAIRAGVKGLHASINGLGERAGNTPLEALVTTIHDKSNSKTNINEIAITEASRLVEVFSGKRISANRPIVGEDVFTQTAGVHADGDKKGNLYANPILPERFGRKRSYALGKLAGKASISENVKQLGMVLSEVVLQKVLERVIELGDQNKLVTPEDLPFIIADVSGRTGEKVLTIKSCNIHSGIGIRPHAQIELEYQGKIHKEISEGDGGYDAFMNALTKITNRLGISIPKLIDYEVRIPPGGKTDALVETRITWNKSLDLEEDQTFKTMGVHPDQTVAAVHATEKMLNQILQPWQI,val_MD_idx005213,glucosylglycerate +val_WT_idx010983,val,CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,MTISSAHPETEPKWWKEATIYQIYPASFKDSNNDGWGDMKGIASKLEYIKELGADAIWISPFYDSPQDDMGYDIANYEKVWPTYGTNEDCFALIEKTHKLGMKFITDLVINHCSSEHEWFKESRSSKTNPKRDWFFWRPPKGYDAEGKPIPPNNWRSYFGGSAWTFDEKTQEFYLRLFCSTQPDLNWENEDCRKAIYESAVGYWLDHGVDGFRIDVGSLYSKVAGLPDAPVIDENSKWQPSDPFTMNGPRIHEFHQEMNKFIRNRVKDGREIMTVGEMQHATDETKRLYTSASRHELSELFNFSHTDVGTSPKFRQNLIPYELKDWKVALAELFRYVNGTDCWSTIYLENHDQPRSITRFGDDSPKNRVISGKLLSVLLVSLSGTLYVYQGQELGEINFKNWPIEKYEDVEVRNNYDAIKEEHGENSKEMKRFLEAIALISRDHARTPMQWSREEPNAGFSGPNAKPWFYLNESFREGINAEDESKDPNSVLNFWKEALRFRKAHKDITVYGYDFEFIDLDNKKLFSFTKKYDNKTLFAALNFSSDSIDFTIPNNSSSFKLEFGNYPRSEVDASSRTLKPWEGRIYISE,val_WT_idx010983,2-hydroxypentanoate +val_WT_idx009432,val,CCC(N)C(=O)O,MMFLRNHNSVGGAIRTAVVLQDLQFIVSNKSSALTGAVSSVHRQQIRTMSSTSNETMHNKFDLPKRYQGSTKSVWVEYIQLAAQYKPLNLGQGFPDYHAPKYALDALAAAANSPDPLANQYTRGFGHPRLVQALSKLYSQLVDRTINPMTEVLVTVGAYEALYATIQGHVDEGDEVIIIEPFFDCYEPMVKAAGGIPRFIPLKPNKTGGTISSADWVLDNNELEALFNEKTKMIIINTPHNPLGKVMDRAELEVVANLCKKWNVLCVSDEVYEHMVFEPFEHIRICTLPGMWERTITIGSAGKTFSLTGWKIGWAYGPEALLKNLQMVHQNCVYTCATPIQEAIAVGFETELKRLKSPECYFNSISGELMAKRDYMASFLAEVGMNPTVPQGGYFMVADWSSLDSKVDLTQETDARKDYRFTKWMTKSVGLQGIPPSAFYSEPNKHLGEDFVRYCFFKKDENLQKAAEILRKWKGSS,val_WT_idx009432,"7,8-diaminononanoate" +val_MD_idx003540,val,Oc1ccc(Cl)cc1O,MNRQQIDALVKQMNVDTAKGPVDERIQQVVVRLLGDLFQAIEDLDIQPSEVWKGLEYLTDAGQANELGLLAGGLGLEHYLDLRADEADAKAGITGGTPRTIEGPLYVAGAPESVGFARMDDGSESDKVDTLIIEGTVTDTEGNIIEGAKVEVWHANSLGNYSFFDKSQSDFNLRRTILTDVNGKYVALTTMPVGYGCPPEGTTQALLNKLGRHGNRPSHVHYFVSAPGYRKLTTQFNIEGDEYLWDDFAFATRDGLVATATDVTDEAEIARRELDKPFKHITFNVELVKEAEAAPSSEVERRRASA,val_MD_idx003540,nadph +val_WT_idx013865,val,O=C([O-])/C=C/c1ccccc1,MIEVQSAPPMARSTENENNQHDAEEGAVLNEGGMDFLYRSKLPDIDIPYHLPLHSYCFEKLDELREKPCLIQGSNGKIYSYGEVELISRKVASGLAKLGFKKGDVVMLLLPNCPEFVFVFLGASMAGAIATTANPFYTPSDIAKQRGASGARLIVTHAACVKKLRDLMENHGVQVITIDNPPKGCEHISLLLDGDENEYCPADCIVQPDDTVALPYSSGTTGLPKGVMLTHKGLVSSVAQLVDGENPNLYLHSEDVVLCVLPLFHIYSLNSVLLCSLRAGSAILLMHKFEIGSLLDLVQRFKVTVAPVVPPIVLAFAKNALVESYDLSSIRVVLSGAAPLGKELEDALRLRLPKATFGQGYGMTEAGPVLSMCLAFAKEPFPMKSGSCGTVVRNAQMKIIDPDTGTCLPYNQPGEICIRGPQIMKGYLNDAESTARTIDEDGWLHTGDIGYIDDDEEVFIVDRVKEIIKYKGFQVPPAELEAILITHPSIADAAVVPQKDEVAGEVPVAFVVRSNGFDLTEDEIKQFVAKQVVFYKKLHKVYFIHAIPKSPSGKILRKDLRAKLSAPTSTVEIKA,val_WT_idx013865,sucrose 6f-phosphate +val_MD_idx004330,val,O=C(O)C(=O)CCc1ccccc1,MDKLRVAVVGYGNVGRYALEAVQAAPDMELVGVVRRKVLAATPPELTGVRVVTDISQLEGVQGALLCVPTRSVPEYAEAMLRRGIHTVDSYDIHGDLADLRRRLDPVAREHGAAAVISAGLDPGTDSIIRALLEFMAPKGITYTNFGPGMSMGHSVAVKAIPGVRDALSMTIPAGMGVHKRAVYVELEPGADFAEVERAIKTDPYFVRDETRVTQVESVSALMDVGIGVVMERKGVSGATHNQLFRFEMRINNPALTAQVMVAALRAAARQKPGCYTMIEIPVIDYLPGDREAWIRKLV,val_MD_idx004330,l-valine +val_MD_idx001929,val,N=C(N)NCCC[C@H](N)C(=O)O,MSSKPKPIEIIGAPFSKGQPRGGVEKGPAALRKAGLVEKLKETEYNVRDHGDLAFVDVPNDSPFQIVKNPRSVGKANEQLAAVVAETQKNGTISVVLGGDHSMAIGSISGHARVHPDLCVIWVDAHTDINTPLTTSSGNLHGQPVAFLLKELKGKFPDVPGFSWVTPCISAKDIVYIGLRDVDPGEHYIIKTLGIKYFSMTEVDKLGIGKVMEETFSYLLGRKKRPIHLSFDVDALDPVFTPATGTPVVGGLSYREGLYITEEIYKTGLLSGLDIMEVNPTLGKTPEEVTRTVNTAVALTLSCFGTKREGNHKPETDYLKPPK,val_MD_idx001929,nadp+ +val_WT_idx004856,val,OC[C@@H](O)C(O)[C@@H](O)CO,MYMEKLRLDGRVAVVTGGAQNIGLACVTALAEAGARVIIADLDETLAAQSAEDLRKQDLNVDSIRMDVTSTESVQSAIKTLHEKEGHLDILVACAGICISEVKAEDMTDGQWLKQVDINLNGMFRCCQAVGRIMIEQKKGAIVAIGSMSGQIVNRPQQQAAYNASKAGVHQYIRSLAAEWAPHGIRANAVAPTYIETTLTRFGMEKPELYDAWIAGTPMGRVGQPDEVASVVQFLASDAASLMTGAIVNVDAGFTVW,val_WT_idx004856,dump +val_WT_idx003938,val,CC(=O)C(=O)[O-],MSYTVGTYLAERLVQIGLKHHFAVAGDYNLVLLDNLLLNKNMEQVYCCNELNCGFSAEGYARAKGAAAAVVTYSVGALSAFDAIGGAYAENLPVILISGAPNNNDHAAGHVLHHALGKTDYHYQLEMAKNITAAAEAIYTPEEAPAKIDHVIKTALREKKPVYLEIACNIASMPCAAPGPASALFNDEASDEASLNAAVEETLKFIANRDKVAVLVGSKLRAAGAEEAAVKFADALGGAVATMAAAKSFFPEENPHYIGTSWGEVSYPGVEKTMKEADAVIALAPVFNDYSTTGWTDIPDPKKLVLAEPRSVVVNGIRFPSVHLKDYLTRLAQKVSKKTGALDFFKSLNAGELKKAAPADPSAPLVNAEIARQVEALLTPNTTVIAETGDSWFNAQRMKLPNGARVEYEMQWGHIGWSVPAAFGYAVGAPERRNILMVGDGSFQLTAQEVAQMVRLKLPVIIFLINNYGYTIEVMIHDGPYNNIKNWDYAGLMEVFNGNGGYDSGAGKGLKAKTGGELAEAIKVALANTDGPTLIECFIGREDCTEELVKWGKRVAAANSRKPVNKLL,val_WT_idx003938,succinate semialdehyde +val_WT_idx004730,val,CCC(O)CC,MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPWQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNNSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP,val_WT_idx004730,kcl +val_WT_idx000482,val,O=C[C@H](O)[C@](O)(F)[C@H](O)[C@H](O)CO,AHNIVLYTGAKMPILGLGTWKSPPGKVTEAVKVAIDLGYRHIDCAHVYQNENEVGLALQAKLQEKVVKREDLFIVSKLWCTYHDKDLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKDFFPLDEDGNVIPSEKDFVDTWTAMEELVDEGLVKAIGVSNFNHLQVEKILNKPGLKYKPAVNQIECHPYLTQEKLIQYCNSKGIVVTAYSPLGSPDRPWAKPEDPSILEDPRIKAIADKYNKTTAQVLIRFPIQRNLIVIPKSVTPERIAENFQVFDFELDKEDMNTLLSYNRDWRACALVSCASHRDYPFHEEF,val_WT_idx000482,ethanol +val_WT_idx000162,val,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSIPETQKGVIFYESHGKLEYKDIPVPKPKANELLINVKYSGVCHTDLHAWHGDWPLPVKLPLVGGHEGAGVVVGMGENVKGWKIGDYAGIKWLNGSCMACEYCELGNESNCPHADLSGYTHDGSFQQYATADAVQAAHIPQGTDLAQVAPILCAGITVYKALKSANLMAGHWVAISGAAGGLGSLAVQYAKAMGYRVLGIDGGEGKEELFRSIGGEVFIDFTKEKDIVGAVLKATDGGAHGVINVSVSEAAIEASTRYVRANGTTVLVGMPAGAKCCSDVFNQVVKSISIVGSYVGNRADTREALDFFARGLVKSPIKVVGLSTLPEIYEKMEKGQIVGRYVVDTSK,val_WT_idx000162,nad+ +val_WT_idx013690,val,N[C@@H](Cc1ccc(F)cc1)C(=O)O,MSIVNESGSQPVVSRDETLSQIERTSFHISSGKDISLEEIARAARDHQPVTLHDEVVNRVTRSRSILESMVSDERVIYGVNTSMGGFVNYIVPIAKASELQNNLINAVATNVGKYFDDTTVRATMLARIVSLSRGNSAISIVNFKKLIEIYNQGIVPCIPEKGSLGTSGDLGPLAAIALVCTGQWKARYQGEQMSGAMALEKAGISPMELSFKEGLALINGTSAMVGLGVLLYDEVKRLFDTYLTVTSLSIEGLHGKTKPFEPAVHRMKPHQGQLEVATTIWETLADSSLAVNEHEVEKLIAEEMDGLVKASNHQIEDAYSIRCTPQILGPVADTLKNIKQTLTNELNSSNDNPLIDQTTEEVFHNGHFHGQYVSMAMDHLNIALVTMMNLANRRIDRFMDKSNSNGLPPFLCAENAGLRLGLMGGQFMTASITAESRASCMPMSIQSLSTTGDFQDIVSFGLVAARRVREQLKNLKYVFSFELLCACQAVDIRGTAGLSKRTRALYDKTRTLVPYLEEDKTISDYIESIAQTVLTKNSDI,val_WT_idx013690,udp-glucose +val_MD_idx000458,val,[Cu+2],MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGLTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVFHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTTNEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDPHK,val_MD_idx000458,methanol +val_WT_idx014118,val,N=C(O)NOC[C@@H](N)C(=O)O,MGILALVTDAVSLPIDYDMPPLLEACRTVGITAEVCDWEDGTVDWSRFEAVVFRSPWTWAERQAEFLAFCERVSHVTRLITPMPLVRWALDKRYLADLAAHGVPVIPTTVVAPGSDALAAVRDFLAARPEAREFVVKPTDGCYSKDVQRYQRSLAEPASRHVARLLANGSHVILQPYVESVDRHGETDLTFFDGVYSHAIHKGAMLMPDGTVHVPTLDFRQARDADEDQRAVAAAALAASVAHLGLDLPLVCGRVDLVRGADGSPMVLEMELCEPSLNLTFSEDGALRFAQALAERLKP,val_WT_idx014118,cmp-n-acetylneuraminate +val_WT_idx004442,val,CCCCCCCC/C=C\C/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MALAAARRVLLQAGSRLGRRGAVDGARRFSNKRVLVEKEGEAGIAVMKFKNPPVNSLSLEFLTEFVISLEKLENDKSIRGVILTSERPGIFSAGLDLMEMYGRNPAHYAEYWKAVQELWLRLYLSNLTLISAINGASPAGGCLMALTCDYRIMADNSKYTIGLNESLLGIVAPFWLKDNYVNTIGHRAAERALQLGTLFPPAEALKVGLVDEVVPEDQVHSKARSVMAKWFTIPDHSRQLTKSMMRKATADNLIKQREADIQNFTSFISRDSIQKSLHVYLEKLKQKKG,val_WT_idx004442,d-lysine +val_WT_idx012768,val,O=C=O,MAVSARPARAPRGSDKVKKDKAAQTSGPRQGSRMGKLLGFEWTDVSSWERLVTLLNRPTDPAGLAVFRFLFGLMMVLDIPQERGLSSLDRRYLDGLEVCRFPLLDALQPLPLDWMYLIYTIMFLGALGMMLGLCYRISCVLFLLPYWYVFLLDKTSWNNHSYLYGLLAFQLTFVDAHHYWSVDGLLRARKRNAHVPLWNYAVLRGQIFIVYFIAGIKKLDADWVEGYSMEYLSRHWLFSPFKLVLSEEMTSLLVVHWCGLLLDLSAGFLLFFDASRPIGFVFVSYFHCMNSQLFSIGMFPYVMLASSPLFCSPEWPRKLVAHCPKKLQELLPLRTAPQPSTSCMYKRSRARGSQKPGLRHKLSTAFTLLYLLEQLFLPYSHFLTQGYNNWTNGLYGYSWDMMVHSRSHQHVKITYRDGRTGELGYLNPGVFTQSRRWKDHADMLKQYATCLSRLLPKYNVTEPQIYFDIWVSINDRFQQRIFDPRVDIVQAAWSPFQRTPWLQPLLMDLSPWRTKLQEIKSSLDNHTEVVFIADFPGLHLENFVSEDLGNTSIQLLQGEVTVELVAEQKNQTLQEGEKMQLPAGEYHKVYTVSSSPSCYMYIYVNTTEVALEQDLAYLQELKEKVENGSETGPLPPELQPLLEGEVKGGPEPTPLVQTFLRRQQRLQEIERRRNAPFHERLVRFLLRKLFIFRRSFLMTCISLRNLAFGRPSLEQLAQEVTYANLRPFEPAGEPSPVNTDSSNPNPPEPDSHPVHSEF,val_WT_idx012768,fmn +val_MD_idx003746,val,CCCCCCCCCCCCCCCC,MTKKIHINAFEMNCVGHIAHGLWRHPENQRHRYTDLNYWTELAQLLEKGKFDALFLADVVGIYDVYRQSRDTAVREAVQIPVNDPLMLISAMAYVTKHLAFEVTFSTTYEHPYGHARRMSTLDHLTKGRIAWNVVTSHLPSADKNFGIKKILEHDERYDLADEYLEVCYKLWEGSWEDNAVIRDIENNIYTDPSKVHEINHSGKYFEVPGPHLCEPSPQRTPVIYQAGMSERGREFAAKHAECVFLGGKDVETLKFFVDDIRKRAKKYGRNPDHIKMFAGICVIVGKTHDEAMEKLNSFQKYWSLEGHLAHYGGGTGYDLSKYSSNDYIGSISVGEIINNMSKLDGKWFKLSVGTPKKVADEMQYLVEEAGIDGFNLVQYVSPGTFVDFIELVVPELQKRGLYRVDYEEGTYREKLFGKGNYRLPDDHIAARYRNISSNV,val_MD_idx003746,l-tryptophan +val_MD_idx003560,val,CCCCC/C=C\C/C=C\CCCCCCCC(=O)O,MGVYRVCVSTGASIYAGSKNKVELWLVGQHGEVELGSCLRPTRNKEEEFKVNVSKYLGSLLFVRLRKKHFLKEDAWFCNWISVQALGAAEDKYWFPCARWVVGDGVQSLPVGTGCTTVGDPQGLFQKHREQELEERRKLYQWGSWKEGLILNVAGSKLTDLPVDERFLEDKKIDFEASLAWGLAELALKNSLNILAPWKTLDDFNRIFWCGRSKLARRVRDSWQEDSLFGYQFLNGANPMLLRRSVQLPARLVFPPGMEELQAQLEKELKAGTLFEADFALLDNIKANVILYCQQYLAAPLVMLKLQPDGKLMPMVIQLHLPKIGSSPPPLFLPTDPPMVWLLAKCWVRSSDFQVHELNSHLLRGHLMAEVFTVATMRCLPSIHPVFKLIVPHLRYTLEINVRARNGLVSDFGIFDQIMSTGGGGHVQLLQQAGAFLTYRSFCPPDDLADRGLLGVESSFYAQDALRLWEIISRYVQGIMGLYYKTDEAVRDDLELQSWCREITEIGLQGAQKQGFPTSLQSVAQACHFVTMCIFTCTGQHSSIHLGQLDWFTWVPNAPCTMRLPPPTTKDATLETVMATLPNLHQSSLQMSIVWQLGRDQPIMVPLGQHQEEYFSGPEPRAVLEKFREELAIMDKEIEVRNEKLDIPYEYLRPSIVENSVAI,val_MD_idx003560,nadph +val_WT_idx012071,val,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(O)=Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12,MRNRGFGRRELLVAMAMLVSVTGCARHASGARPASTTLPAGADLADRFAELERRYDARLGVYVPATGTTAAIEYRADERFAFCSTFKAPLVAAVLHQNPLTHLDKLITYTSDDIRSISPVAQQHVQTGMTIGQLCDAAIRYSDGTAANLLLADLGGPGGGTAAFTGYLRSLGDTVSRLDAEEPELNRDPPGDERDTTTPHAIALVLQQLVLGNALPPDKRALLTDWMARNTTGAKRIRAGFPADWKVIDKTGTGDYGRANDIAVVWSPTGVPYVVAVMSDRAGGGYDAEPREALLAEAATCVAGVLA,val_WT_idx012071,4-aminobutanal +val_WT_idx007200,val,COc1cc(C=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)O)ccc1O,MPVDASSLSGQGQTCVTGAGGFIASWMVKLLLDKGYTVRGTARNPADPNNSHLRELEGAQERLTLCKADLLDYESLKEAIQGCDGVFHTASPVTDDPEEMVEPAVNGTKNVIIAAAEAKVRRVVFTSSIGAVYMDPNKGPDVVIDESCWSDLEFCKNTKNWYCYGKAVAEQAAWDMAKEKGVDLVVVNPVLVLGPLFQPTVNASIVHILKYLTGSAKTYANSVQAYVHVRDVALAHILVFETPSASGRYLCSESVLHRGEVVEILAKFFPEYPIPTKCSDEKNPRKQPYKFSNQKLRDLGFEFTPVKQCLYETVKSLQERGHLPIPKQAAEESVKIQ,val_WT_idx007200,penicillin g +val_WT_idx007786,val,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MGSRFVPLNTIALELVPPNIERGASYAVEEAHKVLAIAAETGIEGRIRHVMIPGMIDEDDDRPIEMKPKMDVLEYWNIIRPELPGLRGLCTQVTSFLGEEALRERLTALSGAGFDGISFVGVPRTMKDGEGEGVAPTDALSIYADLVPNRGAILIPTREGEQGRFNFKCDQGATYGMTQLLYSDAIVGFLTEFAKTTEHRPEILLSFGFVPKMEAKVGLINWLIQDPGNPAVAAEQEFVSHLAEQDPAEKRRLMVDLYKRVIDGVGQLGFPLSVHYEVAYGVSRPAFETLAEMLEYWSPDQG,val_WT_idx007786,cephalothin +val_WT_idx001834,val,N=C(N)NCCC[C@@H](N)C(=O)O,MRVVVIGAGVIGLSTALCIHERYHSVLQPLDVKVYADRFTPFTTTDVAAGLWQPYTSEPSNPQEANWNQQTFNYLLSHIGSPNAANMGLTPVSGYNLFREAVPDPYWKDMVLGFRKLTPRELDMFPDYRYGWFNTSLILEGRKYLQWLTERLTERGVKFFLRKVESFEEVARGGADVIINCTGVWAGVLQPDPLLQPGRGQIIKVDAPWLKNFIITHDLERGIYNSPYIIPGLQAVTLGGTFQVGNWNEINNIQDHNTIWEGCCRLEPTLKDAKIVGEYTGFRPVRPQVRLEREQLRFGSSNTEVIHNYGHGGYGLTIHWGCALEVAKLFGKVLEERNLLTMPPSHL,val_WT_idx001834,3-(4-hydroxyphenyl)lactate +val_MD_idx004215,val,COc1ccc(-c2coc3cc(O)ccc3c2=O)c(O)c1,MATENKILILGPTGAIGRHIVWASIKAGNPTYALVRKTPGNVNKPKLITAANPETKEELIDNYQSLGVILLEGDINDHETLVKAIKQVDIVICAAGRLLIEDQVKIIKAIKEAGNVKKFFPSEFGLDVDRHEAVEPVRQVFEEKASIRRVIEAEGVPYTYLCCHAFTGYFLRNLAQLDTTDPPRDKVVILGDGNVKGAYVTEADVGTFTIRAANDPNTLNKAVHIRLPENYLTQNEVIALWEKKIGKTLEKTYVSEEQVLKDIQESSFPHNALLALYHSQQIKGDAVYEIDPAKDIEASEAYPDVTYTTADEYLNQFV,val_MD_idx004215,l-dihydroorotate +val_MD_idx004594,val,O=O,MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTFGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL,val_MD_idx004594,nadh +val_WT_idx006833,val,COC(=O)/C=C(\C)CC/C=C(\C)CCC=C(C)C,MVIALIVIIIFLVCLDVIKPRGYPPGPVWLPVVGSYLWFRREKSRVGYYHLVWSSLSSRYGPVTGMRLGTDYIVVACGYDAIRDILLRDEFDGRPDGYFFRLRTFGKRMGVVFTDGPVWQEQRRFCMQHLRKLGLGSRSMEAHIEEEARDLVASLHRRSNGGLTAIPMHDVFDICVLNSLWAMLAGHRFDLDDQRLVDLLDIVHKCFRMIDPSGGLLNQMPPLRFIAPRHSGYTNLMTHLNRIWNFLRETIDDHRKSFNADNMRDLIDLFLREMETSKCQNNSSFEDLQLVSLCLDLFMAGSETTSNTLGFAVLYMLLYPQVQRRVQDELDRCVGTDRQPTLQDRRSLRYLEAVLMEIQRHATIAPSGIPHKALKNTVLMGHTIPKGTTVLVSMWSLHRDVQHWGDPEVFRPERFISGNGNIKQDDWFMPFGIGKRRCIGETLAKASLFLFFSTLLHNFSILPSSESPLPSLEGYDGVTLSPKPFSAKLIPRK,val_WT_idx006833,paraoxon +val_WT_idx001560,val,CC(=O)Oc1ccc([N+](=O)[O-])cc1,AAAATQAVPAPNQQPEVFYNQIFINNEWHDAVSKKTFPTVNPSTGEVICQVAAGDKEDVDRAVKAARAAFQLGSPWRRMDASDRGRLLNRLADLIERDRTYLAALETLDNGKPYVISYLVDLDMVLKCLRYYAGWADKYHGKTIPIDGDFFSYTRHEPVGVCGQIIPWNFPLLMQAAKLGPALATGNVVVMKVAEQTPLTALYVANLTKEAGFPPGVVNVVPGFGPTAGAAIASHEDVDKVAFTGSTEVGHLIQVAAGRSNLKKVTLELGGKSPNIIVSDADMDWAVEQAHFALFFNQGQCCGAGSRTFVQEDVYAEFVERSVARAKSRVVGNPFDSQTEQGPQVDETQFNKVLGYIKSGKEEGAKLLCGGGAAADRGYFIQPTVFGDVQDGMTIAKEEIFGPVMQILKFKTIEEVVGRANNSKYGLAAAVFTKDLDKANYLSQALQAGTVWINCYDVFGAQSPFGGYKMSGNGRELGEYGLQAYTEVKTVTIKVPQKNS,val_WT_idx001560,shikimate +val_MD_idx002412,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MLKIFNTLTRQKEEFKPIHAGEVGMYVCGITVYDLCHIGHGRTFVAFDVVARYLRFLGYKLKYVRNITDIDDKIIKRANENGESFVALVDRMIAEMHKDFDALNILRPDMEPRATHHIAEIIELTEQLIAKGHAYVADNGDVMFDVPTDPTYGVLSRQDLDQLQAGARVDVVDDKRNPMDFVLWKMSKEGEPSWPSPWGAGRPGWHIECSAMNCKQLGNHFDISGGGSDLMFPHSENEIAQSTCAHDGQYVNYWMHSGMVMVDREKMSKSLGNFFTVRDVLKYYDAETVRYFLMSGHYRSQLNYSEENLKQARAALERLYTALRGTDKTVAPAGGEAFEARFIEAMDDDFNTPEAYSVLFDMAREVNRLKAEDMAAANAMASHLRKLSAVLGLLEQEPEAFLQSGAQADDSEVAEIEALIQQRLDARKAKDWAAADAARDRLNEMGIVLEDGPQGTTWRRK,val_MD_idx002412,mg2+ +val_WT_idx012205,val,NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1N=CO,MKVLISSSVKEGIECLAKRLAEMGYEILATEGTADYLQEKGVNALKLSEITGIAESKSIKTLHPKIYEMIFSGEIKAVVVIPYNLRENPCRENIDIGGISLLRAAAKAGVPAAYDLKSFQKLVEVLEGKKRYNAAEVFRFTSEYDRTIAEWLENEAP,val_WT_idx012205,betaine aldehyde +val_MD_idx000542,val,c1ccc2[nH]ccc2c1,MLASGMLLVALLVCLTVMVLMSVWQQRKSKGKLPPGPTPLPFIGNYLQLNTEQMYNSLMKISERYGPVFTIHLGPRRVVVLCGHDAVREALVDQAEEFSGRGEQATFDWVFKGYGVVFSNGERAKQLRRFSIATLRDFGVGKRGIEERIQEEAGFLIDALRGTGGANIDPTFFLSRTVSNVISSIVFGDRFDYKDKEFLSLLRMMLGIFQFTSTSTGQLYEMFSSVMKHLPGPQQQAFQCLQGLEDFIAKKVEHNQRTLDPNSPRDFIDSFLIRMQEEEKNPNTEFYLKNLVMTTLQLFVGGTETVSTTLRYGFLLLMKHPEVEAKVHEEIDRVIGKNRQPKFEDRAKMPYMEAVIHEIQRFGDVVPMSLARRVKKDTKFRDFFLPKGTEVYPMLGSVLRDPSFFSNPQDFNPQHFLNEKGQFKKSDAFVPFSIGKRNCFGEGLARMELFLFFTTVMQNFRLKSSQSPKDIDVSPKHVGFATIPRNYTMSFLPR,val_MD_idx000542,ethanol +val_MD_idx000080,val,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MLRIAKEALTFDDVLLVPAHSTVLPNTADLSTQLTKTIRLNIPMLSAAMDTVTEARLAIALAQEGGIGFIHKNMSIERQAEEVRRVKKHESGVVTDPQTVLPTTTLREVKELTERNGFAGYPVVTEENELVGIITGRAVRFVTDLNQPVSVYMTPKERLVTVREGEAREVVLAKMHEKRVEKALVVDDEFHLIGMITVKDFQKAERKPNACKDEQGRLRVGAAVGAGAGNEERVDALVAAGVDVLLIDSSHGHSEGVLQRIRETRAKYPDLQIIGGNVATAAGARALAEAGCSAVKVGIGPGSICTTRIVTGVGVPQITAVADAVEALEGTGIPVIADGGIRFSGDIAKAIAAGASAVMVGSMLAGTEESPGEIELYQGRSYKSYRGMGSLGAMSKGSSDRYFQSDNAADKLVPEGIEGRVAYKGRLKEIIHQQMGGLRSCMGLTGCGTIDELRTKAEFVRISGAGIQESHVHDVTITKESPNYRLGS,val_MD_idx000080,ethanol +val_WT_idx009083,val,Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1,MCSLKWDYDLRCGEYTLNLNEKTLIMGILNVTPDSFSDGGSYNEVDAAVRHAKEMRDEGAHIIDIGGESTRPGFAKVSVEEEIKRVVPMIQAVSKEVKLPISIDTYKAEVAKQAIEAGAHIINDIWGAKAEPKIAEVAAHYDVPIILMHNRDNMNYRNLMADMIADLYDSIKIAKDAGVRDENIILDPGIGFAKTPEQNLEAMRNLEQLNVLGYPVLLGTSRKSFIGHVLDLPVEERLEGTGATVCLGIEKGCEFVRVHDVKEMSRMAKMMDAMIGKGVK,val_WT_idx009083,d-glucose 6-phosphate +val_WT_idx003695,val,CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@H]12)c1ccco1,MFKKRGRQTVLIAAVLAFFTASSPLLARTQGEPTQVQQKLAALEKQSGGRLGVALINTADRSQILYRGDERFAMCSTSKTMVAAAVLKQSETQHDILQQKMVIKKADLTNWNPVTEKYVDKEMTLAELSAATLQYSDNTAMNKLLEHLGGTSNVTAFARSIGDTTFRLDRKEPELNTAIPGDERDTTCPLAMAKSLHKLTLGDALAGAQRAQLVEWLKGNTTGGQSIRAGLPEGWVVGDKTGAGDYGTTNDIAVIWPEDRAPLILVTYFTQPQQDAKGRKDILAAAAKIVTEGL,val_WT_idx003695,vitamin d3 +val_MD_idx005693,val,CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O,MEAKIDELINNDPVWSSQNESLISKPYNHILLKPGKNFRLNLIVQINRVMNLPKDQLAIVSQIVELLHNSSLLIDDIEDNAPLRRGQTTSHLIFGVPSTINTANYMYARAMQLVSQLTTKEPLYHNLITIFNEELINLHRGQGLDIYWRDFLPEIIPTQEMYLNMVMNKTGGLFRLTLRLMEALSPSSHHGHSLVPFINLLGIIYQIRDDYLNLKDFQMSSEKGFAEDITEGKLSFPIVHALNFTKTKGQTEQHNEILRILLLRTSDKDIKLKLIQILEFDTNSLAYTKNFINQLVNMIKNDNENKYLPDLASHSDTATNLHDELLYIIDHLSEL,val_MD_idx005693,d-glucose +val_MD_idx004494,val,NCC(=O)O,MKRHYEAVVIGGGIIGSAIAYYLAKENKNTALFESGTMGGRTTSAAAGMLGAHAECEERDAFFDFAMHSQRLYKGLGEELYALSGVDIRQHNGGMFKLAFSEEDVLQLRQMDDLDSVSWYSKEEVLEKEPYASGDIFGASFIQDDVHVEPYFVCKAYVKAAKMLGAEIFEHTPVLHVERDGEALFIKTPSGDVWANHVVVASGVWSGMFFKQLGLNNAFLPVKGECLSVWNDDIPLTKTLYHDRCYIVPRKSGRLVVGATMKPGDWSETPDLGGLESVMKKAKTMLPAIQNMKVDRFWAGLRPGTKDGKPYIGRHPEDSRILFAAGHFRNGILLAPATGALISDLIMNKEVNQDWLHAFRIDRKEAVQI,val_MD_idx004494,dihydrofolate +val_WT_idx003186,val,O=C1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccccc2N1O,MALLAAATLNPTTHLSLRSRAGRNSENLWLRSTASSQKSKGRFCNLTIRAGTPSKPAEPIGPVFTKLKPWQIPKRDWFDKDFLFGASTSAYQIEGAWNEDGKGPSTWDHFCHTYPERISDMTNGDVAANSYHLYEEDVKALKDMGMKVYRFSISWSRILPDGTGKVNQAGIDYYNKLINSLIDNDIVPYVTIWHWDTPQALEDKYGGFLNRQIVDDYKQFAEVCFKNFGDRVKNWFTFNEPHTYCCFSYGEGIHAPGRCSPGMDCAVPEGDSLREPYTAGHHILLAHAEAVQLFKARYNMHGDSKIGMAFDVMGYEPYQDSFLDDQARERSIDYNMGWFLEPVVRGDYPFSMRSLIGDRLPMFTKEEQEKLASSCDIMGLNYYTSRFSKHVDMSPDFTPTLNTDDAYASSETTGSDGNDIGPITGTYWIYMYPKGLTDLLLIMKEKYGNPPVFITENGIADVEGDESMPDPLDDWKRLDYLQRHISAVKDAIDQGADVRGHFTWGLIDNFEWSLGYSSRFGLVYIDKNDGNKRKLKKSAKWFSKFNSVPKPLLKTTNNNATMTAASVSV,val_WT_idx003186,nitrite +val_WT_idx005910,val,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MKLNKQNLTQLAPEVKLPAYTLADTRQGIAHIGVGGFHRAHQAYYTDALMNTGEGLDWSICGVGLRSEDRKARDDLAGQDYLFTLYELGDTDDTEVRVIGSISDMLLAEDSAQALIDKLASPEIRIVSLTITEGGYCIDDSNGEFMAHLPQIQHDLAHPSSPKTVFGFICAALTQRRAAGIPAFTVMSCDNLPHNGAVTRKALLAFAALHNAELHDWIKAHVSFPNAMVDRITPMTSTAHRLQLHDEHGIDDAWPVVCEPFVQWVLEDKFVNGRPAWEKVGVQFTDDVTPYEEMKIGLLNGSHLALTYLGFLKGYRFVHETMNDPLFVAYMRAYMDLDVTPNLAPVPGIDLTDYKQTLVDRFSNQAIADQLERVCSDGSSKFPKFTVPTINRLIADGRETERAALVVAAWALYLKGVDENGVSYTIPDPRAEFCQGLVSDDALISQRLLAVEEIFGTAIPNSPEFVAAFERCYGSLRDNGVTTTLKHLLKKPV,val_WT_idx005910,atp +val_MD_idx000582,val,C=C(C)[C@H]1CC[C@@]2(C1)C(C)=CCC[C@H]2C,MQFFSLVSIFLFLSFLFLLRKWKNSNSQSKKLPPGPWKLPLLGSMLHMVGGLPHHVLRDLAKKYGPLMHLQLGEVSAVVVTSPDMAKEVLKTHDIAFASRPKLLAPEIVCYNRSDIAFCPYGDYWRQMRKICVLEVLSAKNVRSFSSIRRDEVLRLVNFVRSSTSEPVNFTERLFLFTSSMTCRSAFGKVFKEQETFIQLIKEVIGLAGGFDVADIFPSLKFLHVLTGMEGKIMKAHHKVDAIVEDVINEHKKNLAMGKTNGALGGEDLIDVLLRLMNDGGLQFPITNDNIKAIIFDMFAAGTETSSSTLVWAMVQMMRNPTILAKAQAEVREAFKGKETFDENDVEELKYLKLVIKETLRLHPPVPLLVPRECREETEINGYTIPVKTKVMVNVWALGRDPKYWDDADNFKPERFEQCSVDFIGNNFEYLPFGGGRRICPGISFGLANVYLPLAQLLYHFDWKLPTGMEPKDLDLTELIGVTIARKSDLMLVATPYQPSRE,val_MD_idx000582,"1,4-dibromo-2,3-butanedione" +val_WT_idx012689,val,O=C=O,MSPQTETKASVGFKAGVKDYKLTYYTPDYETKDTDILAAFRVTPQPGVPPEEAGAAVAAESSTGTWTTVWTDGLTSLDRYKGRCYHIEPVAGEENQFIAYVAYPLDLFEEGSVTNMFTSIVGNVFGFKALRALRLEDLRIPTAYIKTFQGPPHGIQVERDKLNKYGRPLLGCTIKPKLGLSAKNYGRAVYECLRGGLDFTKDDENVNSQPFMRWRDRFLFCAEAIYKAQAETGEIKGHYLNATAGTCEEMIKRAVFARELGVPIVMHDYLTGGFTANTSLAHYCRDNGLLLHIHRAMHAVIDRQKNHGMHFRVLAKALRLSGGDHVHSGTVVGKLEGEREITLGFVDLLRDDFIEKDRSRGIYFTQDWVSLPGVLPVASGGIHVWHMPALTEIFGDDSVLQFGGGTLGHPWGNAPGAVANRVALEACVQARNEGRDLAREGNEIIREASKWSPELAAACEVWK,val_WT_idx012689,benzylamine +val_WT_idx005270,val,OC1C=CCCC1,MDPKHQRVTLNDGHSIPVLGFGTYAPDEVPKSEAGEAAKIAIDVGFRHIDTAHAYQNEEEVGLAIRSKIADGTVKREDVFCTTKLWCTFFRPELVRKGLEQSLRKLQLDYVDLYLMHYPIAMKPGEEMFPTDEHGKTISDTVDICATWEAMEKCKDAGLAKSIGVSNFNHKQLEKILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSKDIVLVAYSALGSSRDPKWVDQSSPVLLEDPVIGALAKKHKQSPALIALRYQLQRGVVVLAKSFIEREIKENIKVFGFQLSSEDMKALDGLNQNLRYCPAHFYIGHPHYPFSDEY,val_WT_idx005270,cob(i)alamin +val_WT_idx005403,val,O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1,MKFAVIGNPISHSLSPLMHHANFQSLNLENTYEAINVPVNQFQDIKKIISEKSIDGFNVTIPHKERIIPYLDDINEQAKSVGAVNTVLVKDGKWIGYNTDGIGYVNGLKQIYEGIEDAYILILGAGGASKGIANELYKIVRPTLTVANRTMSRFNNWSLNINKINLSHAESHLDEFDIIINTTPAGMNGNTDSVISLNRLASHTLVSDIVYNPYKTPILIEAEQRGNPIYNGLDMFVHQGAESFKIWTNLEPDIKAMKNIVIQKLKGEL,val_WT_idx005403,hydrogen sulfide +val_WT_idx001938,val,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,STPAITLENPDIKYPLRLIDKEVVNHDTRRFRFALPSPEHILGLPVGQHIYLSARIDGNLVIRPYTPVSSDDDKGFVDLVIKVYFKDTHPKFPAGGKMSQYLESMKIGDTIEFRGPNGLLVYQGKGKFAIRPDKKSSPVIKTVKSVGMIAGGTGITPMLQVIRAIMKDPDDHTVCHLLFANQTEKDILLRPELEELRNEHSARFKLWYTVDRAPEAWDYSQGFVNEEMIRDHLPPPEEEPLVLMCGPPPMIQYACLPNLERVGHPKERCFAF,val_WT_idx001938,nadp+ +val_WT_idx010979,val,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O,MMTTFNRAIIPDAIRTNGATPNPWWSNAVVYQIYPRSFQDTNGDGFGDLKGITSRLDYLADLGVDVLWLSPVYKSPQDDNGYDISDYQDIDPLFGTLDDMDELLAEAHKRGLKVVMDLVVNHTSDEHAWFEASKNKDDEHADWYWWRPARPGTTPGEPGSEPNQWGSYFGGSAWEYCPERGEYYLHQFSKKQPDLNWENPAVRRAVYDMMNWWLDRGIDGFRMDVITLISKRTDANGRLPGEYGSELDDLPVGEEGYSNPNPFCADGPRQDEFLKEMRREVFAGREGFLTVGEAPGITPVRNEHITNPANGELDMLFLFDHVDFDCDGVKWKPLPLDLPGFKRIMAGYQTAVENVGWASLFTGNHDQPRVVSRWGDDSSEESRVRSAKALGLMLHMHRGTPYVYQGEELGMTNAHFTSLDQYRDLESLNAYRQRVEEAKVQSPESMLAGIAARGRDNSRTPMQWDGSAYAGFTAPDAATEPWISVNPNHAEINAAGEFDDPDSVYAFYKKLIALRHNSSIVAAGEWQLIDADDAHVYAFTRTLGNERLLVVVNLSGRTVDLPRESTELIAGGVTEPDIILSTYDAPHTVVSLANRELDPWEAAAVQL,val_WT_idx010979,glycolate +val_WT_idx008995,val,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MKAKIRILDMFSGRYTVLINEEDAKEAKLHPDDLVKIEAGKKAVYGSVALSNLVGKGEVGISRDVLDLHNFSEGETVSVIPAGTPESVRYIKKKMHGEKLRKVEIEAIVRDIVDRKLRDIEISSFVTALEINGLDMDEIAALTIAMAETGDMLDIDRKPIMDVHSIGGVPGNKTNILVVPIVAAAGLTIPKTSSRAITSAAGTADVVEVFADVSFSLDEIKRIVEKVGACLVWGGALNLAPADDITIKAERALSIDPTGLMLASIMSKKYAMGSQYVLIDIPTGKGVKVETVEEARSLARDFIELGKRLGQYVEVAITYGGQPIGHTVGPALEAREALSALMTGKGPGSLIEKATGLAGILLEMGGVAPAGTGKKMAKEILESGKAWEKMKEIIEAQGGDPNIKPEEIPIGDKTYTFTAATSGYVTAIDNRAITAIARAAGAPEDKGAGIELYVKVGEKVKEGDPLFTIHAEHEARLDQAIVLARRTEPIRIEGMVLQRIGNI,val_WT_idx008995,d-glyceraldehyde 3-phosphate +val_WT_idx003954,val,Cc1ncc(COP(=O)(O)O)c(C=O)c1O,MATQRIRDFLAKHRSEGPCLIVDLDIIRENYLNFEKALPQSRIFYAIKANPAPEILNLLASLGSSFDAASVAEIEMALKAGATSDRISFGNTIKKERDIAQAYALGISLYAVDCVEEVEKIARAAPGVRVFCRVLTDGKGAEWPLSRKFGCVPAMAVDVLRRAHQLGLQAYGVSFHVGSQQTDLSAWDRALSDAATVFRHLEHEGISLKLVNMGGGFPTRYLKDVPTTQAYGTVVFDSLKKYFGNRIPETIIEPGRGMVGNAGVIRTEVVLISKKADNDNIRWVYLDVGKFNGLTETMDEAIRYPIETPHDDKAMEPCILAGPTCDSADVLYEKTPYLLPLSLTVGDELLIHGTGAYTATYASVAFNGFEPLPSYVI,val_WT_idx003954,nad+ +val_MD_idx006415,val,O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,MSRSGTDPQQRQQASEADAAAATFRANYHQHIRYNPLQDEWVLVSAHRMKRPWQGQVEPQLLKTVPRHDPLNPLCPGAIRANGEVNPQYDSTFLFDNDFPALQPDAPSPGPSDHPLFQAKSARGVCKVMCFHPWSDVTLPLMSVPEIRAVVDAWASVTEELGAQYPWVQIFENKGAMMGCSNPHPHCQVWASSFLPDIAQREERSQQAYKSQHGEPLLMEYSRQELLRKERLVLTSEHWLVLVPFWATWPYQTLLLPRRHVRRLPELTPAERDDLASIMKKLLTKYDNLFETSFPYSMGWHGAPTGSEAGANWNHWQLHAHYYPPLLRSATVRKFMVGYEMLAQAQRDLTPEQAAERLRALPEVHYHLGQKDRETATIA,val_MD_idx006415,coenzyme a +val_WT_idx013195,val,C[C@@H](O)[C@@H](N)C(=O)O,MSDVLSQYKGCSVRDLPTPNFVINEEKFDKNCTTMLNNVEKLSQECGVPIKFRAHVKTHKTAKGTLKQLGHGLPLAKRTTRAILVSTLKEAEELLNYQDRQCSDYIDDITYSLPCCVPEFIPLLSNLSRRVNNFQVFVDNIEHLENLKNFGRPASGKKWSVFIKVDMGTKRAGLAFDSPEFLSLLKKLTSSEIKEVIEPYGFYAHAGHSYSSTSINDTQNLLMEEVKAVNSAAKVLCSVDPQFDPSKLTLSVGATPTSNSLKLDNKSTLVKFITTQLVSTLEIHCGNYCMYDLQQVATGCVQDHELSGFVLGTVLSSYPSRGELLSNTGVMCLTREASSIKGFGICADLEHVLKSESFSREWYVARVSQEHGILRPIRNWNETTPLKLGSKIAVLPQHACITMGQFPYYFVVNSEGIVNDVWLPFQKW,val_WT_idx013195,l-serine +val_WT_idx005233,val,O=C(O)C(=O)Cc1ccc(O)cc1,MAESSEPPVVLLHRPPSLTFMDEILTREFRTLITDTSSSESLPSFFPRHASSARAFVISGRLPVTDELLSHLPSLQILVCTSVGIDHIDLAACKRRGIVITNAGNAFSDDVADCAVGLLISVLRRIPAADRYVRAGNWAKFGDFQLGSKVSGKRVGIVGLGSIGSFVAKRLESFGCVISYNSRSQKQSSPYRYYSDILSLAENNDVLVLCCSLTDETHHIVNREVMESLGKDGVVINVGRGKLIDEKEMVKCLVEGVIGGAGLDVFENEPAVPEELFGLDNVVLSPHFAVATPGSLDNVAQIALANLKAFFSNRPLLSPVQLD,val_WT_idx005233,inosine +val_MD_idx009188,val,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS,MQTVHEMLRRAVSRVPHRWAIVDAARSTFDICRTGETSRNEGSATARLWPQPARPLAVVSGNSVEAVIAVLALHRLQAVPALMNPRLKPAEISELVARGEMARAVVANDAGVMEAIRTRVPSVCVLALDDLVSGSRVPEVAGKSLPPPPCEPEQAGFVFYTSITTGLPKGAVIPQRAAESRVLFMATQAGLRHGSHNVVLGLMPLYHTIGFFAVLVAAMAFDGTYVVVEEFDAGNVLKLIERERVTAMFATPTHLDALTTAVEQAGARLESLEHVTFAGATMPDTVLERVNRFIPGEKVNIYGTTEAMNSLYMRAVRIAGTVMRPGFFSEVRIVRVGGDVDDGCPTVKRASWRWRRRMRPFQATLTNLRLLQKSFRKAGTGRAICVRDGSGNIVVLGRVDDMIISGGENIHPSEVERILAAAPGVAEVVVIGVKDERWGQSVVACVVLQPGASASAERLDAFCRASALADFKRPRRYVFLDELPKSAMNKVLRRQLMQHVSATSSAAVVPAPAVKQRTYAPSGRAIAR,val_MD_idx009188,"cis,cis-muconate" +val_WT_idx008429,val,CCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MGSGKSPKRVKADTFSHLMHLGSRDFEAGKLDAKPITTMGWFYFAEPVDMEVLRNEVHEKLVDKVFRYRAVPRERKGWTYWEEAGPIDDAYHFQHHAGFEDEQHWQEYLQQLVDDGLDYSKPWWRYVVVDKLPCGRAAVIGIADHTHADGASAVSALLSMCEGQGDNPVFSKKTSSGAGSKKGKRAAGRGRKLSGYERLVALWEGVWGPISEQILANDVQSRLKQPSGKFPKHWRFATTPPGEHLDVKMLKEIKDRVPGATVNDVMLALTALGIKEYYKSINDPIMQGTADLRGTLAANVRPSGVDYLSDKWFGNHIVVQTARYPLHEGRVETLLSFRDQSRMRKASPDMIVRRYLMEAMSYLPRDKVVEIVVEANAKFSIMISNVLFSLTKLSLFGQEIEDVRFVACSPLGFYAGAATYVDKVSFGLVATEDVKTDPSVMLPLFRSECEKLHKEVMALDPDYFEKQDKPLAVSPALVSALAALLVAILLSVLLL,val_WT_idx008429,2-phospho-d-glycerate +val_MD_idx009088,val,NCCCC[C@H](N)C(=O)O,MKTAHWADFYAEKIKKEKGPKNLYTVASAITPSGTVHIGNFREVISVDLVARALRDSGSKVRFIYSWDNYDVFRKVPKNMPEQELLTTYLRQAITRVPDTRSHKTSYARANEIEFEKYLPVVGINPEFIDQSKQYTSNAYASQIKFALDHKKELSEALNEYRTSKLEENWYPISVFCTKCNRDTTTVNNYDNHYSVEYSCECGNQESLDIRTTWAIKLPWRIDWPMRWKYEKVDFEPAGKDHHSSGGSFDTSKNIVKIFQGSPPVTFQYDFISIKGRGGKISSSSGDVISLKDVLEVYTPEVTRFLFAATKPNTEFSISFDLDVIKIYEDYDKFERIYYGVEDVKEEKKRAFKRIYELSQPYMPSKRIPYQVGFRHLSVISQIFENNINKILNYLKNVQEDQKDKLINKINCAINWIRDFAPEDFKFSLRSKFDNMEILEENSKKAINELLDFLKKNFEVATEQDIQNEIYKISRENNIEPALFFKQIYKILIDKEKGPKLAGFIKIIGIDRFEKITSKYV,val_MD_idx009088,ribulose 5-phosphate +val_WT_idx008950,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MTEVTNSLPTSGLLNEANDEFLGLTLALSKGRILEETMPLLRAAGVELLEDPEASRKLIFPTSNPNVRVLILRASDVPTYVEHGAADFGVAGKDVLLEHGANHVYELLDLKIAQCKLMTAGVKDAPLPNRRLRIATKYVNVARAYFASQGQQVDVIKLYGSMELAPLVGLGDLIVDVVDTGNTLRANGLEARDHICDVSSRLIVNQVSYKRKFALLEPILDSFKNSINSTS,val_WT_idx008950,udpgalactose +val_MD_idx007986,val,O=C(O)C(=O)c1ccccc1,MRTPYCVADYLLDRLTDCGADHLFGVPGDYNLQFLDHVIDSPDICWVGCANDLNASYAADGYARCKGFAALLTTFGVGELSAMNGIAGSYAEHVPVLHIVGAPGTAAQQRGELLHHTLGDGEFRHFYHMSEPITVAQAVLTEQNACYEIDRVLTTMLRERRPGYLMLPADVAKKAATPPVNALTHKQAHADSACLKAFRDAAENKLAMSKRTALLADFLVLRHGLKHALQKWVKEVPMAHATMLMGKGIFDERQAGFYGTYSGSASTGAVKEAIEGADTVLCVGTRFTDTLTAGFTHQLTPAQTIEVQPHAARVGDVWFTGIPMNQAIETLVELCKQHVHAGLMSSSSGAIPFPQPDGSLTQENFWRTLQTFIRPGDIILADQGTSAFGAIDLRLPADVNFIVQPLWGSIGYTLAAAFGAQTACPNRRVIVLTGDGAAQLTIQELGSMLRDKQHPIILVLNNEGYTVERAIHGAEQRYNDIALWNWTHIPQALSLDPQSECWRVSEAEQLADVLEKVAHHERLSLIEVMLPKADIPPLLGALTKALEACNNA,val_MD_idx007986,dctp +val_MD_idx000923,val,CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3,MSETELRKRQAQFTRELHGDDIGKKTGLSALMSKNNSAQKEAVQKYLRNWDGRTDKDAEERRLEDYNEATHSYYNVVTDFYEYGWGSSFHFSRFYKGESFAASIARLEHYLAYKAGIQRGDLVLDVGCGVGGPAREIARFTGCNVIGLNNNDYQIAKAKYYAKKYNLSDQMDFVKGDFMKMDFEENTFDKVYAIEATCHAPKLEGVYSEIYKVLKPGGTFAVYEWVMTDKYDENNPEHRKIAYEIELGDGIPKMFHVDVARKALKNCGFEVLVSEDLADNDDEIPWYYPLTGEWKYVQNLANLATFFRTSYLGRQFTTAMVTVMEKLGLAPEGSKEVTAALENAAVGLVAGGKSKLFTPMMLFVARKPENAETPSQTSQEATQ,val_MD_idx000923,nadph +val_WT_idx008788,val,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O,MGSQETNLAPHVLIFPLPIQGHVNSMLRLAELLCLAELDITFIVSEFSHSRLIKHTNVASRFARYPGFQFQPISDGLPDDHPRAGERVMDILPSTKNVTGPLFKQMMVENKCFSSATRRPITCIIADGVLSFAGDFAQEKGIPLIYFRTVSACSFWACFCMPELIESGDIPIKGNGMDLIVKSVPGMETFLRRRDLPGFCRVNDINEPKLQILKTETRQTTRAQAAILNTFEDLEGPILSQIRKHMPRLFTIGPSHSHLTSRLETKNIKTLISSGSFWEEDRSCVDWLDAQPPRSVLYVSFGSITVVTRDQLLEFWYGLVNSGQRFLWVMRPDSIMGKDGQSQIPADLEEGTKARGYMVGWAPQEEVLNHPAIGGFLTHSGWNSTLESIVAGVPMICWPYFADQMINSRFVSEIWKIGLDMKDTCDRETIVKMVRELMEIRKDEFLQRADHMAKLAKEAVSEGGSSYSNLDGLVDYIKSLII,val_WT_idx008788,n(omega)-(l-arginino)succinate +val_WT_idx013989,val,CCCC(=O)[O-],MLGQMMYQPLLISSLIDHAARYHGEAQIWSVSTEGGVEETNWAGIADNARRLGSVLTDAGLAPQSRVATLAWNNRRHLEIYYGVSGAGFVLHTINPRLFPEQLVYILNHAEDRILFFDATFLPLVEGIRPHLTTVERLVLMGPRDEAAAARIEGLEFYDEFVATGDAGFDWPDLDERTASSLCYTSGTTGNPKGVLYSHRSTVLHSFGSNTRDCIGFSARDVVMPVVPMFHVNAWGTPYACAMSGSCMVLPGPDLHGEALVGLIDRYRVTIALGVPTIWQGLLATARAKGSTLESLTRTVIGGAACPPSMIAEFRDRYGVDTVHAWGMSEMSPLGTTNQPLAKHGALPIEAQHKLRENQGRPPYGVELKIVDDDGNTLPNDGQTQGDLMVRGHWVLDSYFQLQDQPILSDGWFATGDVATLDRDGYMTIRDRSKDIIKSGGEWISSVELENIAVAHPKLATAAVIGVPHPKWDERPLLVAVKAEGETPDEAELLAFFDGKIAKWQVPDRVVFVEALPLNATGKVLKRTLREQFRDVLTG,val_WT_idx013989,inosine +val_WT_idx002080,val,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MDSDDEMVEEAVEGHLDDDGLPHGFCTVTYSSTDRFEGNFVHGEKNGRGKFFFFDGSTLEGYYVDDALQGQGVYTYEDGGVLQGTYVDGELNGPAQEYDTDGRLIFKGQYKDNIRHGVCWIYYPDGGSLVGEVNEDGEMTGEKIAYVYPDERTALYGKFIDGEMIEGKLATLMSTEEGRPHFELMPGNSVYHFDKSTSSCISTNALLPDPYESERVYVAESLISSAGEGLFSKVAVGPNTVMSFYNGVRITHQEVDSRDWALNGNTLSLDEETVIDVPEPYNHVSKYCASLGHKANHSFTPNCIYDMFVHPRFGPIKCIRTLRAVEADEELTVAYGYDHSPPGKSGPEAPEWYQVELKAFQATQQK,val_WT_idx002080,isocitrate +val_WT_idx001733,val,N[C@@H](Cc1ccccc1)C(=O)O,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,val_WT_idx001733,"1,5-anhydro-d-fructose" +val_MD_idx006244,val,CC(=O)OP(=O)(O)O,MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAQMGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,val_MD_idx006244,atp +val_MD_idx005580,val,Nc1ccc(C(=O)[O-])cc1,METIQELILSEENKTNIAVLNLGTNDRRNAVLILETALHLVEKYLGKIINTSYLYETVPEYIVLDKKESCEKINKDCRIYDVNYINELMQNLEESKYEENKELIDKCEEYETFLKNGKVDNSILKEVNVENYLLECNNIIVKNDEIMKNNLSKYKDKYYTSYFYNLTVVVKTFVNDPLSMLVVIKYIEELMKRENVKEKEKFENRIIDIDILFFNDFTIFMKNIKLEKNMIYKILSKYIHLERDIKNGNDNMSKVNMDKDINLNNNNNIKKKNNNDIDCDCVDQKMNNHVNNKNYINSFRDPQEIINNMVDNIEFLSIPHVYTTHRYSILLCLNDMIPEYKHNVLNNTIRCLYNKYVSRMKEQYNINIKENNKRIYVLKDRISYLKEKTNIVGILNVNYDSFSDGGIFVEPKRAVQRMFEMINEGASVIDIGGESSGPFVIPNPKISERDLVVPVLQLFQKEWNDIKNKIVKCDAKPIISIDTINYNVFKECVDNDLVDILNDISACTNNPEIIKLLKKKNKFYSVVLMHKRGNPHTMDKLTNYDNLVYDIKNYLEQRLNFLVLNGIPRYRILFDIGLGFAKKHDQSIKLLQNIHVYDEYPLFIGYSRKRFIAHCMNDQNVVINTQQKLHDEQQNENKNIVDKSHNWMFQMNYMRKDKDQLLYQKNICGGLAIASYSYYKKVDLIRVHDVLETKSVLDVLTKIDQV,val_MD_idx005580,atp +val_WT_idx007170,val,O=Cc1ccccc1,MATTNGAVENGQPDGKPPALPRPIRNLEVKFTKIFINNDWHESKSGRKFATYNPSTLEKICEVEEGDKPDVDKAVEAAQAAFQRGSPWRRLDALSRGQLLHQLADLVERDRAILATLETMDTGKPFLHAFFVDLEGCIKTFRYFAGWADKIQGRTIPTDDNVVCFTRHEPIGVCGAITPWNFPLLMLAWKLAPALCCGNTVVLKPAEQTPLTALYLASLIKEVGFPPGVVNIVPGFGPTVGAAISSHPQINKIAFTGSTEVGKLVREAASRSNLKRVTLELGGKNPCIVCADADLDLAVECAHQGVFFNQGQCCTAASRVFVEEQVYGEFVRRSVEFAKKRPVGDPFDAKTEQGPQIDQKQFDKILELIESGKKEGAKLECGGSAMEDRGLFIKPTVFSDVTDNMRIAKEEIFGPVQPILKFKNLEEVIKRANSTDYGLTAAVFTKNLDKALKLAAALESGTVWINCYNAFYAQAPFGGFKMSGNGRELGEYALAEYTEVKTVTIKLEEKNP,val_WT_idx007170,angiotensin i +val_WT_idx005937,val,O=C([O-])C(=O)CO,MSKPKVLVTRRWPESCESRLRESFHVVFNADDHPMSRDELKAALRDYDAVLPTVTDAIDADVLSVEPLRCKILGNFGVGFNHIDLDTARQRGIAVTNTPDVLTDCTADIAMLLMLAVARRGGEGEREVRSGRWTGWRPTHMLGTKVTGKILGLVGFGRIARAMAKKAHFGFDMPVIFYDPFPPPQDLIDALGAEQCGTLEEVLERADFVALHCPGSKENRHLINADRLARMKPQSYLVNTARGDVVDNEALIQALRNRRIRGAGLDVYEGEPRLNPGFLELDNVVLFPHLGSATEETRIAMGMRVIDNITAFFEGRPPRDKVT,val_WT_idx005937,atp +val_WT_idx000987,val,O=CC[C@@H](O)[C@H](O)[C@H](O)CO,YLPAQQIDVQSSLLSDPSKVAGKTYDYIIAGGGLTGLTVAAKLTENPKIKVLVIEKGFYESNDGAIIEDPNAYGQIFGTTVDQNYLTVPLINNRTNNIKAGKGLGGSTLINGDSWTRPDKVQIDSWEKVFGMEGWNWDNMFEYMKKAEAARTPTAAQLAAGHSFNATCHGTNGTVQSGARDNGQPWSPIMKALMNTVSALGVPVQQDFLCGHPRGVSMIMNNLDENQVRVDAARAWLLPNYQRSNLEILTGQMVGKVLFKQTASGPQAVGVNFGTNKAVNFDVFAKHEVLLAAGSAISPLILEYSGIGLKSVLDQANVTQLLDLPVGINMQDQTTTTVSSRASSAGAGQGQAVFFANFTETFGDYAPQARDLLNTKLDQWAEETVARGGFHNVTALKVQYENYRNWLLDEDVAFAELFMDTEGKINFDLWDLIPFTRGSVHILSSDPYLWQFANDPKFFLNEFDLLGQAAASKLARDLTSQGAMKEYFAGETLPGYNLVQNATLSQWSDYVLQNFRPNWHAVSSCSMMSRELGGVVDATAKVYGTQGLRVIDGSIPPTQVSSHVMTIFYGMALKVADAILDDYAKSA,val_WT_idx000987,menadione +val_MD_idx001243,val,CC(=O)OC[C@H](N)C(=O)O,MASRIAKDVTELIGNTPLVYLNNVAEGCVGRVAAKLEMMEPCSSVKDRIGFSMISDAEKKGLIKPGESVLIEPTSGNTGVGLAFTAAAKGYKLIITMPASMSTERRIILLAFGVELVLTDPAKGMKGAIAKAEEILAKTPNGYMLQQFENPANPKIHYETTGPEIWKGTGGKIDGFVSGIGSGGTITGAGKYLKEQNANVKLYGVEPVESAILSGGKPGPHKIQGIGAGFIPSVLNVDLIDEVVQVSSDESIDMARQLALKEGLLVGISSGAAAAAAIKLAQRPENAGKLFVAIFPSFGERYLSTVLFDATRKEAEAMTFEA,val_MD_idx001243,"11beta,21-dihydroxy-5beta-pregnane-3,20-dione" +val_WT_idx003576,val,CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O,MSIQHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVEYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDRWEPELNEAIPNDERDTTMPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW,val_WT_idx003576,"benzo[a]pyrene-7,8-diol" +val_MD_idx002600,val,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MKRLEGKVAIVTSSARGIGRASAEALAKEGALVYLAARSEELANEVIADIKKQGGVAKFVYFNAREEETYTSMVEKVAEAEGRIDILVNNYGGTNVNLDKNLTAGDTDEFFRILKDNVQSVYLPAKAAIPHMEKVGGGSIVNISTIGSVVPDISRIAYCVSKSAINSLTQNIALQYARKNIRCNAVLPGLIGTRAALENMTDEFRDSFLGHVPLNRVGRPEDIANAVLYYASDDSGYVTGMIHEVAGGFALGTPQYSEYCPR,val_MD_idx002600,d-galactose +val_WT_idx000119,val,CCC(C)O,MDLTNKNVIFVAALGGIGLDTSRELVKRNLKNFVILDRVENPTALAELKAINPKVNITFHTYDVTVPVAESKKLLKKIFDQLKTVDILINGAGILDDHQIERTIAINFTGLVNTTTAILDFWDKRKGGPGGIIANICSVTGFNAIHQVPVYSASKAAVVSFTNSLAKLAPITGVTAYSINPGITRTPLVHTFNSWLDVEPRVAELLLSHPTQTSEQCGQNFVKAIEANKNGAIWKLDLGTLEAIEWTKHWDSHI,val_WT_idx000119,nad+ +val_WT_idx004873,val,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MAAGISLTKPNIGVYTNPNHDLWVADAKPTLEEVKSGSDLKPGQVTVEIRSTGICGSDVHFWHAGCIGPMIVTGDHILGHESAGVVIAVAPDVKTLKPGDRVAIEPNIICNKCEPCLTGRYNGCEAVEFLSTPPVDGLLRRYVNHPAIWCHKIGDMSFEDGALLEPLSVALAGMDRAGVRLGDPVLVAGAGPIGLVTLLCVRAAGATPIVITDIDEGRLRFAKELVPEVRTYRVQTGLSAEENAAGILDALNDGNGSAPDAIRPRVAMECTGVESSVASAIWSVKFGGKVFVIGVGKNEMKVPFMRLSTWEIDLQYQYRYCNTWPKAIRLVKNGVINLKKLVTHRFPLEDAVKAFETAANPKTGAIKVQIMSSEEDIKAASGVNGASN,val_WT_idx004873,tryptamine +val_MD_idx008626,val,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O,MMISEIRQELTDHIIPFWNKLRDDENGGFYGYLSYGLGLDKKADKGVILHSRILWFYSNAYMTLGGDELLDNAKHAYEFIKNNCIDYEYGGVYWMMDFEGKPADTMKHTYNIAFAIYALSSYYRASGDKEALALAYRPFEDIEKNTLYEYGYREAFDRQWRLVDNEALSENGLKADKTMNAILHLIEAYTELYKADGNEKVADRLKFQLGQMRDIVYTPDTNALKVFFDTAFNLVGDIHSYGHDIEATWLMDRACDVLGDEDLKKQFAEMDLKISHNIQDIALEDGALNNERDKNEIDKTRVWWVQAEAVVGFINAYQHSGDEKFLESAKSVWENIKEYIIDKREGGEWYSEVTFDHTPHDYKETVGPWKCPYHNGAMCMEVITRGVDI,val_MD_idx008626,2-dehydro-3-deoxy-d-arabino-heptonate 7-phosphate +val_WT_idx000059,val,CCO,MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPWQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNNSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP,val_WT_idx000059,2-buten-1-ol +val_WT_idx013060,val,CC(C)(O)C(O)C(=O)[O-],MPAKLNSPSRYHGIYNAPHRAFLRSVGLTDEEIGKPLVAIATAWSEAGPCNFHTLALARVAKEGTKEAGLSPLAFPTMVVNDNIGMGSEGMRYSLVSRDLIADMVEAQFNAHAFDGLVGIGGCDKTTPGILMAMARLNVPSIYIYGGSAEPGYFMGKRLTIEDVHEAIGAYLAKRITENELYEIEKRAHPTLGTCSGLFTANTMGSMSEALGMALPGSASPTATSSRRVMYVKETGKALGSLIENGIKSREILTFEAFENAITTLMAMGGSTNAVLHLLAIAYEAGVKLTLDDFNRISKRTPYIASMKPGGDYVMADLDEVGGVPVVLKKLLDAGLLHGDVLTVTGKTMKQNLEQYKYPNVPHSHIVRDVKNPIKPRGGIVILKGSLAPEGAVIKVAATNVVKFEGKAKVYNSEDDAFKGVQSGEVSEGEVVIIRYEGPKGAPGMPEMLRVTAAIMGAGLNNVALVTDGRFSGATRGPMVGHVAPEAMVGGPIAIVEDGDTIVIDVESERLDLKLSEEEIKNRLKRWSPPSPRYKSGLLAKYASLVSQASMGAVTRPA,val_WT_idx013060,(rs)-coclaurine +val_MD_idx004491,val,NCC(=O)O,MKRHYEAVVIGGGIIGSAIAYYLAKENKNTALFESGTMGGRTTSAAAGMLGAHAECEERDAFFDFAMHSQRLYKGLGEELYALSGVDIRQHNGGMFKLAFSEEDVLQLRQMDDLDSVSWYSKEEVLEKEPYASGDIFGASFIQDDVHVEPYFVCKAYVKAAKMLGAEIFEHTPVLHVERDGEALFIKTPSGDVWANHVVVASGVWSGMFFKQLGLNNAFLPVKGECLSVWNDDIPLTKTLYHDQCYIVPRKSGRLVVGATMKPGDWSETPDLGGLESVMKKAKTMLPAIQNMKVDRFWAGLRPGTKDGKPYIGRHPEDSRILFAAGHFRNGILLAPATGALISDLIMNKEVNQDWLHAFRIDRKEAVQI,val_MD_idx004491,l-proline +val_MD_idx005413,val,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MANKTKKPIYPFEDWVIRETQFSIDTNYRNETIFTLANGYIGMRGTFEERYSGPKNTSFNGTYINGFYEIHDIVYPEGGYGFAKIGQTMLNVADSKIIKLYVDGEEFDLLQGKILFYERVLDMKKGFVERKVKWESPTGKILEVKIKRIVSLNRQHLAAISFTMQPVNFTGKIRFVSAIDGNVSNINDSEDVRVGSNLKGKVLKTIDKSVEGLKGWIVQKTQKSNFSYACAIDNVLVADSKYEVSNSLEEDGVKVIVDLEAEKGTSYTLNKFISYYTSKDFDENKLVALALEEIEKAKNDGFETIEKEQEEFLNSFWKDADVIIEGDKALQQGIRFNEFHLLQSVGRDGKTNIAAKGLTGGGYEGHYFWDSDIYIMPFFLYTKPEIAKALVMYRYNLLDAARSRAKELGHKGALYPWRTIDGPECSAYFPAGTAQYHINADIVYALKRYVEATNDVDFLYDYGCEILFETARFWEDLGAYIPLKGNKFCINCVTGPDEYTALVDNNAYTNYMAKMNLEYAYDIANKMKKEVPQKYQKVASKLNLKDEEIVAWKKAADNMYLPYSKELDIIPQDDSFLYKERITVDEIPEDQFPLLLHWHYLNIYRYQICKQPDVLLLMFLQREKFTKDELKKNYDYYEPITTHDSSLSPAIFSILAYEIGYTDKAYKYFMMTARMDLDDYNDNVKDGIHAASMAGTWSAVVNGFGGMRVYTNELHFEPRLPKEWNLLSFNVRYKGRKINVKLTKENVVFALLEGEPIEIYYFDKKILLEKGEIK,val_MD_idx005413,l-cysteine +val_MD_idx001268,val,C=C(C)CCOP(=O)(O)OP(=O)(O)O,MNLEKINELTAQDMAGVNAAILEQLNSDVQLINQLGYYIVSGGGKRIAPMIAVLAARAVGYEGNAHVTIAALIEFIHTATLLHDDVVDESDMRRGKATANAAFGNAASVLVGDFIYTRAFQMMTSLGSLKVLEVMSEAVNVIAEGEVLQLMNVNDPDITEENYMRVIYSKTARLFEAAAQCSGILAGCTPEEEKGLQDYGRYLGTAFQLIDDLLDYNADGEQLGKNVGDDLNEGKPTLPLLHAMHHGTPEQAQMIRTAIEQGNGRHLLEPVLEAMNACGSLEWTRQRAEEEADKAIAALQVLPDTPWREALIGLAHIAVQRDR,val_MD_idx001268,nadh +val_MD_idx006617,val,CCC1CCC(=O)O1,MAKLIALTLLGMGLALFRNHQSSYQTRLNALREVQPVELPNCNLVKGIETGSEDLEILPNGLAFISSGLKYPGIKSFNPNSPGKILLMDLNEEDPTVLELGITGSKFDVSSFNPHGISTFTDEDNAMYLLVVNQPDAKSTVELFKFQEEEKSLLHLKTIRHKLLPNLNDIVAVGPEHFYGTNDHYFLDPYLQSWEMYLGLAWSYVVYYSPSEVRVVAEGFDFANGINISPDGKYVYIAELLAHKIHVYEKHANWTLTPLKSLDFNTLVDNISVDPETGDLWVGCHPNGMKIFFYDSENPPASEVLRIQNILTEEPKVTQVYAENGTVLQGSTVASVYKGKLLIGTVFHKALYCEL,val_MD_idx006617,stearoyl-coa +val_MD_idx007030,val,O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,MRKVIILLFIFIFTISAILTGCSEKININEDKISHKIDIPDSAWTIGIGEKFKNAGHPNVKYPMIDDSYVQGAPLGGFGAGTIGRTYNGGFSRWHLEIGKNKYTTVYANQFSVFQKVEGNKDGVAQVLYAGEPENGYLSSWKWDYPKESGMYYALYPNSWYTYTNKDLPVQLAVKQFSPIIPYNYKETSYPVAVFKWTAYNPTNKNVDVSIMFTWQNMIGFFGKQVNVNSGNFNKIIKDKSKDSEIVAAVMGNISNDNEEWNGEYSIGVKKVPGVDISYKAKFVTTGDGSDLWHEFSKNGILDNKDDETPTKQDGIGSAIAVNFKLQPGQTIEVPFALSWDLPIMKFGGGDKWYKMYTKYFGKNGKNSFAILKEALNNYQKWEKMIDDWQKPILSNKSKPDWYKTALFNELYYLADGGTAWENGKVGEKDKRTNNMFGLLECFDYNYYETLDVRFYGSFPLVMLWPDIEKQVMRQFADTINVQDSSEFKVGSNGAMAVKKVQGMIPHNLGSSYALPWIKINAYDWQNPNIWKDLNSKYVLLVYRDYVLTGKTDKEFLKYTWKSVKTALDKLKEMDKDNDGIPDNEGIPDQTYDTWSMKGTSAYCGSLWLAALKAAQEIGKVLKDNEAYIKYNEWYKIAQQNFEKELWNGEYYNFDTESDHKDSIMADQLAGQWYADILRLGDILPKDHVQKALKKIYEFNVMKFENGKMGAVNGMRPDGIVDESDIQAQEVWTGVTYALASFMKYRGMTEEAYNTAYGVYKMTYDKSGKGYWFRTPEAWTKDGNYRASMYMRPLSIWSMEVNYNEV,val_MD_idx007030,4-nitrophenyl-alpha-l-arabinofuranoside +val_MD_idx007749,val,O=C(O)C(=O)/C=C\C=C(/O)c1ccccc1,MTALTESSTSKFAKINEKGLSDFRIHYNEAGHGETVIMLHGGGPGAGGWSNYYRNIDALVDAGYRVILKDSPGFNKSDAIVMDEQRGLVNARAVKGLMDALGIDKAHMVGNSMGGATALNFAIEYPERIGKMILMGPGGLGASMFAPWPMEGIKLLFKLCSEPSYENLKQMVQVFLYDQSLITEELLQGRWEAIQRTPEHMKNFLISAQKAPLSSWDVSARLGEIKAKTLVTWGRDDRFVPLDHGLKLIWNIPDAHLHVFSKCGHWAQWEHANEFNRLLIDFLKHE,val_MD_idx007749,penicillin v +val_WT_idx013612,val,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O,MLSLRPYEFWFVTGSQHLYGEEALKQVEEHSMMIVNELNQDSVFPFPLVFKSVVTTPEEIRRVCLEANASEQCAGVITWMHTFSPAKMWIGGLLELRKPLLHLHTQFNRDIPWDSIDMDFMNLNQSAHGDREYGFIGARMGVARKVVVGHWEDPEVRERLAKWMRTAVAFAESRNLKVARFGDNMREVAVTEGDKVGAQIQFGWSVNGYGIGDLVQYIRDVSEQKVNELLDEYEELYDIVPAGRQEGPVRESIREQARIELGLKAFLQDGNFTAFTTTFEDLHGMKQLPGLAVQRLMAEGYGFGGEGDWKTAALVRLMKVMADGKGTSFMEDYTYHLEPGNEMILGAHMLEVCPTIAATRPRIEVHPLSIGGKEDPARLVFDGGEGAAVNASLIDLGHRFRLIVNEVDAVKPEHDMPKLPVARILWKPRPSLRDSAEAWILAGGAHHTCFSFAVTTEQLQDFAEMAGIECVVINEHTSVSSFKNELKWNEVFWRGR,val_WT_idx013612,h-gln-gly-oh +val_WT_idx002620,val,O=C(CO)[C@@H](O)CO,MTYLFNQPSSFARELTEGFVAAHADKVRQVPGGVVRSTRSREGGVAIVVGGGSGHYPAFAGLVGQGLAHGAAMGNLFASPSAQQICSVARAAHNGGGVLLTFGNYAGDVLHFGQAKARLNAEGIPCELLAVTDDISSAPLNEWQKRRGVAGDLMVFKAVSAAAEAGYDLAAVLEVAERANQRTRSLGVAFSGCTLPGAEHPLFTVPEGMMAVGMGIHGEPGIRDVPISTADELAELLVSSLLKEVPHGITTLSGQRISVVLNGLGGVKYEELFVVYRRVSQLLVEQGLTVVEPEVGELVTSFNMAGLSLTLFWLDEELERFWRAPADAPAFRKGSMSPGEPLAERTFVAELEVIPNATAASKAAAHCVAAALNAARDIVLANVTELGRIDAIAGDGDHGIGMERGVIAAADKATEMLERQAGAGTLLQRAADAWADQAGGTSGAIWGVALNALGTVLGDEQRPDGRRVADGVRQAKESVMHFGKAKPGDKTLVDALIPFSLALTQRVETGMSLPEAWQQAAQCAQQAADDTAQLLPKIGRARPLAEKSLGTPDAGAISLAMILDAVSAVLNSDTTSTSSHQTATQAESER,val_WT_idx002620,catechol +val_WT_idx005664,val,O=C[C@H](O)[C@H](O)[C@@H](O)CO,MLDFKGKNAVITGGSRGIGRAIALGLAKQGANILISYASHDSEADEVLETASKYGVKAHKVKVDQSDPYESIRFAEKAIETFGKVHILVDNAGICPFEDFFRISVDLFEKVWKVNVESHYFITQRIAKNMIENKINGRILLISSISAHVGGEFQTHYTTTKSALNGFMHSIAIVLGKYGILVNSLEPGTILTDINKEDLSNQEKRAYMERRTVVGRLGLPEDMVAPALFLLSDDNTYVTGTELLADGGMLINLQ,val_WT_idx005664,mg2+ +val_WT_idx005886,val,OCCO,MDRIIQSPGKYIQGTGAIKRLGDYLKPLAERWLVVGDKFVLGFAEEMLRKSLADAGLAAEIAPFGGECSHNEINRLRDIAGNAKCTAVLGIGGGKTLDTAKALAHFMNVPVAIAPTIASTDAPCSALSVIYTDEGEFDSYLMLPRNPNMVIVDTQIVAGAPARLLAAGIGDALATWFEARACSRSGATTMAGGKCTQAALALAELCYNTLLEEGEKAMLAAEQHVVTPALERVVEANTYLSGVGFESGGLAAAHAIHNGMTAIPDAHHYYHGEKVAFGTLTQLVLENAPVDEIETVAALCHSVGLPITLAQLDIKGDIPTKMRLVAEAACAEGETIHNMPGGVDSDQVYAALLVADQYGQRFLQEWE,val_WT_idx005886,p65 +val_WT_idx013748,val,O=C(/C=C/c1ccccc1)c1ccc(O)cc1O,MATPASITNVTVEFLQFPALVTPPASTKSYFLGGAGVRGLNIQEEFVKFTGIGVYLEDKAVSSLGAKWKGKSAAELLDSLDFYRDIIKGPFEKLIRGSKLRTLDGREYVRKVSENCVAHMESVGTYSEAEEKAIEEFRNAFKDQNFPPGSTVFYKQSPTGTLGLSFSKDETIPEHEHAVIDNKPLSEAVLETMIGEIPVSPALKESLATRFHQFFKELEANPNIEN,val_WT_idx013748,galacto-n-biose +val_WT_idx011086,val,OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,MKSLVVVVLLLAVGLGAGQNNKGWWKNAVFYQIYPRSFMDSNNDGIGDLQGIKDKLSHFTESGITAIWLSPIYRSPMVDFGYDISDFKDIDPIFGTTEDLQDLTAEAKKRNLKVILDLVPNHTSDEHNWFQLSVNKTGKYKDYYVWVDPKNGTDPFEKRYPNNWLSVFNGTGWTFNEIRQQFYFHQFYKKQPDLNYRNPEVRKEMKSVMEFWLNNGIDGFRIDAIPHIYEVENISLNEPPIGQNLNLSLHASLNHIYTKDQPETYDLVREWRNFVDEYAKNNNRDEIVLLTEAYTSLNNTLRYYQYGANVPFNFKFITDANSSSTPEQFKTIIDNWVQGTPQNDVPNWVKGNHDRVRVSTRYPGRADHMIMLEMILPGVAVTYYGEEIGMEDNTTIYKYDVRDGCRTPFQWDNSINAGFSKVNESTLEKEWLPVHSSYKNGLNLEQEKKDNISHYHLYTNLTALRKRDVLKEGKLVTEILNKNVLAIVRQNEKEAVSLLINFSKNNTVVNISKLVDEGNNKIYTSSINSKLTANELVNPMAIDIPGDSSVIITSGATIVNYSIMTFLFVVFISFFQR,val_WT_idx011086,d-galactose +val_MD_idx002980,val,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSDQVSLGVVGIGKIARDQHLPAIDAEPGFKLTACADAHAEVTGVRNYRDLRALLAAERELDAVSLCAPPQVRYAQARAALEAGKHVMLEKPPGATLGEVAVLEALARERGLTLFATWHSRCASAVEPAREWLATRAIRAVQVRWKEDVRRWHPGQQWIWEPGGLGVFDPGINALSIVTRILPRELVLREATLIVPSDVQTPIAAELDCADTDGVPVRAEFDWRHGPVEQWEIAVDTADGVLAISRGGAQLSIAGEPVELGPEREYPALYAHFHALIARGESDVDVRPLRLVADAFLFGRRVQTDAFGR,val_MD_idx002980,h2o2 +val_WT_idx009552,val,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MNWDGLYASAFERIRDNIGKVGNVLLAYNTNIDAIKYLEREDLERRIGAAGREEVLPYSEKLPKRIESVPQLLGSILWSIRRGKAAELFVESCSTRFYMRRWGWDELRMGGQVGIMANLLGGVYGVPVIAHVPQLSRLQAELFKDGPIYVPKVEGGKLKLVHPKEFKADEENCIHYIYEFPRGFRVFDFEAPRENRFIGSADDYNTNVVIRPEFEEHFGEIAEKTELAIISGLQALTEGNYREPFETIKEHLDVLEGKGIPAHLEFAFTPDETVRKEILGVLGKFWSVGLNEVELASIMDVMGEKTLAEKLLAHDPVDPIVVTKAMLKLAEKTGVRRIHFHTYGYYLALTDYRGEFVRDALLFAALAAAAKAKLGDVRNIDDVVKAMDVPVNEKAKGVEEALTKEYGMENGIAEVNGYQLAFIPTKIVAKPKSTVGIGDTISSSAFVGEFALR,val_WT_idx009552,nadh +val_MD_idx004639,val,NCCc1ccc([N+](=O)[O-])cc1,MSNKCDVVVVGGGISGMAAAKLLHDSGLNVVVLEARDRVGGRTYTLRNQKVKYVDLGGSYVGPTQNRILRLAKELGLETYKVNEVERLIHHVKGKSYPFRGPFPPVWNPITYLDHNNFWRTMDDMGREIPSDAPWKAPLAEEWDNMTMKELLDKLCWTESAKQLATLFVNLCVTAETHEVSALWFLWYVKQCGGTTRIISTTNGGQERKFVGGSGQVSERIMDLLGDRVKLERPVIYIDQTRENVLVETLNHEMYEAKYVISAIPPTLGMKIHFNPPLPMMRNQMITRVPLGSVIKCIVYYKEPFWRKKDYCGTMIIDGEEAPVAYTLDDTKPEGNYAAIMGFILAHKARKLARLTKEERLKKLCELYAKVLGSLEALEPVHYEEKNWCEEQYSGGCYTTYFPPGILTQYGRVLRQPVDRIYFAGTETATHWSGWMEGAVEAGERAAREILHAMGKIPEDEIWQSEPESVDVPAQPITTTFLERHLPSVPGLLRLIGLTTIFSATALGFLAHKRGLLVRV,val_MD_idx004639,reactive red 22 +val_WT_idx006349,val,N[C@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O,MDKLFSMIEVEVNSQCNRTCWYCPNSVSKRKETGEMDPALYKTLMEQLSSLDFAGRISFHFYGEPLLCKNLDLFVGMTTEYIPRARPIIYTNGDFLTEKRLQTLTELGIQKFIVTQHAGAKHKFRGVYDQLAGADKEKVVYLDHSDLVLSNRGGILDNIPQASKANMSCMVPSNLAVVTVLGNVLPCFEDFNQKMVMGNIGEQHISDIWHNDKFTSFRKMLKEGHRGKSDLCKNCNNVSVQTEEQYDYVL,val_WT_idx006349,datp +val_WT_idx010507,val,O=C([O-])/C=C1/C=CC(=O)O1,MVESKEIFFESYDGAKLRTFLARPESPKLAVILIHEIWGLNENIKDIAVRLANEGYLAFAPQLYTRQEDILSPSNIERVMSKVWSIPPEKRSDPNVYQQVLSSLDDKGKRVVETLVLNRSKFEEQMIKDLVKTYDYLHSQGFNKIVSMGFCMGGGLAFQLATEVPLDGAIVFYGRNPQPLEAIQKLKGAVLGLYAGEDPPIDAGLPDLISAMIKYKKDLELKIYPGAYHAFFNDRGRVYNKEASEDAWERVKNFLRRVSK,val_WT_idx010507,oxaloacetate +val_MD_idx004328,val,CC(=O)C(=O)[O-],MDKLRVAVVGYGNVGRYALEAVQAAPDMELVGVVRRKVLAATPPELTGVRVVTDISQLEGVQGALLCVPTSSVPEYAEAMLRRGIHTVDSYDIHGDLADLRRRLDPVAREHGAAAVISAGWDPGTDSIIRALLEFMAPKGITYTNFGPGMSMGHSVAVKAIPGVRDALSMTIPAGMGVHKRAVYVELEPGADFAEVERAIKTDPYFVRDETRVTQVESVSALMDVGHGVVMERKGVSGATHNQLFRFEMRINNPALTAQVMVAALRAAARQKPGCYTMIEIPVIDYLPGDREAWIRKLV,val_MD_idx004328,l-glutamate +val_WT_idx003281,val,O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CO,MKKRKILSLIAFLCISFIANAQQKLTSPDNNLVMTFQVDSKGAPTYELTYKNKVVIKPSTLGLELKKEDNTRTDFDWVDRRDLTKLDSKTNLYDGFEVKDTQTATFDETWQPVWGEEKEIRNHYNELAVTLYQPMNDRSIVIRFRLFNDGLGFRYEFPQQKSLNYFVIKEEHSQFGMNGDHIAFWIPGDYDTQEYDYTISRLSEIRGLMKEAITPNSSQTPFSQTGVQTALMMKTDDGLYINLHEAALVDYSCMHLNLDDKNMVFESWLTPDAKGDKGYMQTPCNTPWRTIIVSDDARNILASRITLNLNEPCKIADAASWVKPVKYIGVWWDMITGKGSWAYTDELTSVKLGETDYSKTKPNGKHSANTANVKRYIDFAAAHGFDAVLVEGWNEGWEDWFGNSKDYVFDFVTPYPDFDVKEIHRYAARKGIKMMMHHETSASVRNYERHMDKAYQFMADNGYNSVKSGYVGNIIPRGEHHYGQWMNNHYLYAVKKAADYKIMVNAHEATRPTGICRTYPNLIGNESARGTEYESFGGNKVYHTTILPFTRLVGGPMDYTPGIFETHCNKMNPANNSQVRSTIARQLALYVTMYSPLQMAADIPENYERFMDAFQFIKDVALDWDETNYLEAEPGEYITIARKAKDTDDWYVGCTAGENGHTSKLVFDFLTPGKQYIATVYADAKDADWKENPQAYTIKKGILTNKSKLNLHAANGGGYAISIKEVKDKSEAKGLKRL,val_WT_idx003281,"3-(2,3-dihydroxyphenyl)propanoate" +val_WT_idx002603,val,O=C(CO)[C@@H](O)[C@H](O)CO,MKFPASVLASVFLFVAETTAALSLSSTYRSGGDRMWQALTLLFSLLPCALVQLTLLFVHRDLSRDRPLVLLLHLLQLGPLFRCFEVFCIYFQSGNNEEPYVSITKKRQMPKNGLSEEIEKEVGQAEGKLITHRSAFSRASVIQAFLGSAPQLTLQLYISVMQQDVTVGRSLLMTISLLSIVYGALRCNILAIKIKYDEYEVKVKPLAYVCIFLWRSFEIATRVVVLVLFTSVLKTWVVVIILINFFSFFLYPWILFWCSGSPFPENIEKALSRVGTTIVLCFLTLLYTGINMFCWSAVQLKIDSPDLISKSHNWYQLLVYYMIRFIENAILLLLWYLFKTDIYMYVCAPLLVLQLLIGYCTAILFMLVFYQFFHPCKKLFSSSVSEGFQRWLRCFCWACRQQKPCEPIGKEDLQSSRDRDETPSSSKTSPEPGQFLNAEDLCSA,val_WT_idx002603,d-galactose +val_WT_idx011586,val,CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O,MTDSSLLRGCVRLVKIISLVACASTIVEAQAGPPDITKHVEVRRTAYGVPHIRADNMEAAGYGLGYVQIEDYGARVAMGLLHARGEMGRWFGPDSIEGDFSARLNYETAVQGYPTLDSDTRAIYDGFAEGVNRYIELHPEEFPGGFTPRFTGYDVLAHEVSDASARQAARFLGRIDPAARRRRAADENVAIIAPIAGGQDPPDVGSNAWAFAPSRTKSGHSILLRNPHLNWNSGYYEAQLTVPGVMDFYGDFRVGSPFGVVGGFNRDLGWSTTNNAPLLSQIYSLDVDSTQTDHYLLDGASIPLQRQLTSVEFRNGNGLSSETRETWRTTLGPVIYRGNGKVYVLKAAGDGDVRGGEQFLRMMRSHSLAEWKDAMRMRARITSNFTYADRAGNILYVWNASIPKLPLPSGGDTAAVPITRTSEAWTSFVPFDSLPQLLNPKGGYVENSNDPPYFTNLQQPLDRSKYPAYFPELRLGLRQQLALDLINNERKLNLQDVLALKQSYRMLLADRVRDDLVKEVRASNPSPDVAKAIDMIARWDKTVAPASRGGVLFEMWWRKYIDHTRPDTMYAVQWTAKAPASTPTGIRFPDRSVDAFKWAVDETTRRFGAPDVAWGDVHRVRVGKVDVPVGGCNGDIGCFRVLWYKDDPDGKREATGGDGWILAVQFDNEPQAYSILAYGESSREDSPHHSDQAAMFARGEMKRVYWMDKDVDAQTVERYRPGEKR,val_WT_idx011586,(s)-2-(4-chloro-2-methylphenoxy)propanoate +val_WT_idx011607,val,CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CSC[C@H](N=C(C)O)C(=O)O,MCSLPVPREPLRRVAVTGGTHGNEMSGVYLARHWLHAPAELQRASFSAVPVLANPAATSGCRRYVDHDLNRTFTSSFLNSRPTPDDPYEVTRARELNQLLGPKASGQAFDFVLDLHNTTANMGTCLIAKSSHEVFAMHLCRHLQLQYPELSCQVFLYQRSGEESYNLDSVAKNGLGLELGPQPQGVLRADIFSRMRTLVATVLDFIELFNQGTAFPAFEMEAYRPVGVVDFPRTEAGHLAGTVHPQLQDRDFQPLQPGAPIFQMFSGEDLLYEGESTVYPVFINEAAYYEKGVAFVQTEKFTFTVPAMPALTPAPSPAS,val_WT_idx011607,n1-methyluracil +val_MD_idx000881,val,CN(C)CC(=O)O,MASTPRIVIIGAGIVGTNLADELVTRGWNNITVLDQGPLNMPGGSTSHAPGLVFQTNPSKTMASFAKYTVEKLLSLTEDGVSCFNQVGGLEVATTETRLADLKRKLGYAAAWGIEGRLLSPAECQELYPLLDGENILGGLHVPSDGLASAARAVQLLIKRTESAGVTYRGSTTVTGIEQSGGRVTGVQTADGVIPADIVVSCAGFWGAKIGAMIGMAVPLLPLAHQYVKTTPVPAQQGRNDQPNGARLPILRHQDQDLFYREHGDRYGIGSYAHRPMPVDVDTLGAYAPETVSEHHMPSRLDFTLEDFLPAWEATKQLLPALADSEIEDGFNGIFSFTPDGGPLLGESKELDGFYVAEAVWVTHSAGVAKAMAELLTTGRSETDLGECDITRFEDVQLTPEYVSETSQQNFVEIYDVLHPLQPRLSPRNLRVSPFHARHKELGAFFLEAGGWERPYWFEANAALLKEMPAEWLPPARDAWSGMFSSPIAAAEAWKTRTAVAMYDMTPLKRLEVSGPGALKLLQELTTADLAKKPGAVTYTLLLDHAGGVRSDITVARLSEDTFQLGANGNIDTAYFERAARHQTQSGSATDWVQVRDTTGGTCCIGLWGPLARDLVSKVSDDDFTNDGLKYFRAKNVVIGGIPVTAMRLSYVGELGWELYTSADNGQRLWDALWQAGQPFGVIAAGRAAFSSLRLEKGYRSWGTDMTTEHDPFEAGLGFAVKMAKESFIGKGALEGRTEEASARRLRCLTIDDGRSIVLGKEPVFYKEQAVGYVTSAAYGYTVAKPIAYSYLPGTVSVGDSVDIEYFGRRITATVTEDPLYDPKMTRLRG,val_MD_idx000881,nadph +val_WT_idx011506,val,C[C@H](N)C(O)=N[C@H](CCC(O)=N[C@@H](CCCCN)C(=O)O)C(=O)O,MMHTVISAVANIWTAPDSPRPSDQFMLQPTVMIRDWLERMTYDERLGLCTDNVIQTQVLFGEKVLVTAEQGEWVSVIVPSQPSRKDPRGYPGWMKKYQLEKTKPIHTQHDVMISKPAAFLYRSNGEKEIELSFLTVLPLIAKENGYFKVSTVFGERFVRQSDAVPVSQQKGTAEDIIQTGAFFLGLPYLWGGISGFGFDCSGFMYSIFKANGYSIPRDAGDQAKAGKGVPLDDMKAGDLLFFAYEEGKGAIHHVGLYVGGGKMLHSPKTGKSIEILTLTETIYEKELCAVRRCFSE,val_WT_idx011506,linoleate +val_WT_idx011728,val,N=C(O)c1cccnc1,MGIKLPTLEDLREISKQFNLDLEDEELKSFLQLLKLQLESYERLDSLPDYTPRVKYQRTLGRPPMKEENPYGALVWITSIKGKEEGKLKGKRICIKDNVMIAGIPMLNGSKMLEGFVPHMDATVVSRILDEAGEIVAKTTCEDLCFSGGSHTSYPWPVLNPRNPEYMAGGSSSGSAVAVASGYCDMAVGGDQGGSIRIPSSWVGIYGLKPTHGLVPYTGAFSIEPTLDHLGPMANTVKDVALLLEVIAGRDELDSRQPDSLPPPPVKPYSKLIDGDVKDMKVGIVKEGFNWSNSEKDVDELVLDSAKKLEDYGIKVEDTSIPLHRMGLDIWTPIAIEGATATMILGSGVGWGRKGLFETQIADFFGNSLKSRARDLPNTVKGVLMLGYLMIKMYNNRYYAKARNLSIVLKEAYDSALRKYDALIMPTTPMKAMRYKSEPGFDEYFIMALGMINNTAPFDVTGHPAMNIPVGYSNGLPVGLMIIGRHFEEDKVLKLANVFERIKK,val_WT_idx011728,3-nitroacetophenone +val_WT_idx003480,val,CSCC[C@H](N=CO)C(=O)O,MSVLQVLHIPDERLRKVAKPVEEVNAEIQRIVDDMFETMYAEEGIGLAATQVDIHQRIIVIDVSENRDERLVLINPELLEKSGETGIEEGCLSIPEQRALVPRAEKVKIRALDRDGKPFELEADGLLAICIQHEMDHLVGKLFMDYLSPLKQQRIRQKVEKLDRLKARA,val_WT_idx003480,thebaine +val_WT_idx007111,val,NCCC=O,MAPPQTIPRRGLFIGGAWREPCLGRRLPVVNPATEATIGDIPAGTAEDVEIAVAAARDAFSRDGGRHWSRAPGAVRANFLRAIAAKIKDRKSELALLETLDSGKPLDEASGDMDDVAACFEYYADLAEALDGKQQSPISLPMENFKSYVLKEPIGVVGLITPWNYPLLMATWKVAPALAAGCTTILKPSELASVSCLELGAICMEIGLPPGVLNIITGLGPEAGAPLSSHSHVDKVAFTGSTETGKRIMISAAQMVKPVSLELGGKSPLIVFDDIGDIDKAVEWTMFGIFANAGQVCSATSRLLLHEKIAKKFLDRLVAWAKNIKVSDPLEEGCRLGSVISEGQYEKIKKFISTARSEGATILYGGGRPQHLRRGFFLEPTIITDVSTSMQIWQEEVFGPVICVKEFRTESEAVELANDTHYGLAGAVISNDQERCERISKALHSGIIWINCSQPCFVQAPWGGNKRSGFGRELGEWGLDNYLTVKQVTKYCSDEPWGWYQPPSKL,val_WT_idx007111,d-alanine-p-nitroanilide +val_WT_idx009176,val,C=C(OP(=O)(O)O)C(=O)O,MSHSAPPKPATARRSEALTGEIRIPGDKSISHRSFMFGGLASGETRITGLLEGEDVINTGRAMQAMGAKIRKDGDAWIINGVGNGCLLQPEAALDFGNAGTGARLTMGLVGTYDMRTSFIGDASLSKRPMGRVLNPLREMGVQVEAAEGDRMPLTLIGPKTANPITYRVPMASAQVKSAVLLAGLNTPGVTTVIEPVMTRDHTEKMLQGFGADLSVETDKDGVRHIRITGQGKLIGQTIDVPGDPSSTAFPLVAALLVEGSDVTIRNVLMNPTRTGLILTLQEMGADIEVLNARLAGGEDVADLRVKASKLKGVVVPPERAPSMIDEYPVLAIAAAFAEGETVMDGLDELRVKESDRLAAVARGLEANGVDCTEGEMSLTVRGRPDGKGLGGGTVATHLDHRIAMSFLVMGLASEKPVTVDDSTMIATSFPEFMDMMPGLGAKIELSDAR,val_WT_idx009176,2-methylmalonyl-coa +val_WT_idx007620,val,NCC1CCCCC1,MNQKTILVLLILAVITIFALVCVLLVGRGGDGGEPSQLPHCPSVSPSAQPWTHPGQSQLFADLSREELTAVMRFLTQRLGPGLVDAAQARPSDNCVFSVELQLPPKAAALAHLDRGSPPPAREALAIVFFGRQPQPNVSELVVGPLPHPSYMRDVTVERHGGPLPYHRRPVLFQEYLDIDQMIFNRELPQASGLLHHCCFYKHRGRNLVTMTTAPRGLQSGDRATWFGLYYNISGAGFFLHHVGLELLVNHKALDPARWTIQKVFYQGRYYDSLAQLEAQFEAGLVNVVLIPDNGTGGSWSLKSPVPPGPAPPLQFYPQGPRFSVQGSRVASSLWTFSFGLGAFSGPRIFDVRFQGERLVYEISLQEALAIYGGNSPAAMTTRYVDGGFGMGKYTTPLTRGVDCPYLATYVDWHFLLESQAPKTIRDAFCVFEQNQGLPLRRHHSDLYSHYFGGLAETVLVVRSMSTLLNYDYVWDTVFHPSGAIEIRFYATGYISSAFLFGATGKYGNQVSEHTLGTVHTHSAHFKVDLDVAGLENWVWAEDMVFVPMAVPWSPEHQLQRLQVTRKLLEMEEQAAFLVGSATPRYLYLASNHSNKWGHPRGYRIQMLSFAGEPLPQNSSMARGFSWERYQLAVTQRKEEEPSSSSVFNQNDPWAPTVDFSDFINNETIAGKDLVAWVTAGFLHIPHAEDIPNTVTVGNGVGFFLRPYNFFDEDPSFYSADSIYFRGDQDAGACEVNPLACLPQAAACAPDLPAFSHGGFSHN,val_WT_idx007620,cephaloridine +val_WT_idx008785,val,Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@@H]3C[C@H](N)[C@H](O)[C@H](C)O3)O2)c(=O)nc1O,MRVLLSVCGTRGDVEIGVALADRLKALGVQTRMCAPPAAEERLAEVGVPHVPVGLPQHMMLQEGMPPPPPEEEQRLAAMTVEMQFDAVPGAAEGCAAVVAVGDLAAATGVRSVAEKLGLPFFYSVPSPVYLASPHLPPAYDEPTTPGVTDIRVLWEERAARFADRYGPTLNRRRAEIGLPPVEDVFGYGHGERPCWPADPVLAPLQPDVDAVQTGAWLLSDERPLPPELEAFLAAGSPPVHIGFGSSSGRGIADAAKVAVEAIRAQGRRVILSRGWTELVLPDDRDDCFAIDEVNFQALFRRVAAVIHHGSAGTEHVATRAGVPQLVIPRNTDQPYFAGRVAALGIGVAHDGPTPTFESLSAALTTVLAPETRARAEAVAGMVLTDGAAAAADLVLAAVGREKPAVPA,val_WT_idx008785,n(omega)-(l-arginino)succinate +val_WT_idx012932,val,O=C1C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]1O,MRHVLVLNGPNLRRLGTREPDVYGVQTFADLEALCRETGRRLSLHVDVRQTDDEAEMIRWVHEAADSRLPIVINPAAFTHYSYALRDALAQRTAPLVEVHISNPAAREEFRHNSVVAGVADGTIAGFGLYSYVLALQAVAEMLAREEAR,val_WT_idx012932,hydrazine +val_MD_idx008390,val,N[C@H](CO)C(=O)O,MSDVLSQYKGCSVRDLPTPNFVINEEKFDKNCTTMLNNVEKLSQECGVPIKFRAHVKTHKTAKGTLKQLGHGLPLAKRTTRAILVSTLKEAEELLNYQDRQCSDYIDDITYSLPCCVPEFIPLLSNLSRRVNNFQVFVDNIEHLENLKNFGRPASGKKWSVFIKVDMGTKRAGLAFDSPEFLSLLKKLTSSEIKEVIEPYGFRAHAGHSYSSTSINDTQNLLMEEVKAVNSAAKVLCSVDPQFDPSKLTLSVGATPTSNSLKLDNKSTLVKFITTQLVSTLEIHCGNYCMYDLQQVATGCVQDHELSGFVLGTVLSSYPSRGELLSNTGVMCLTREASSIKGFGICADLEHVLKSESFSREWYVARVSQEHGILRPIRNWNETTPLKLGSKIAVLPQHACITMGQFPYYFVVNSEGIVNDVWLPFQKW,val_MD_idx008390,2-phospho-d-glycerate +val_MD_idx006688,val,CCCCC(O)=N[C@H]1CCOC1=O,MTVKKLYFIPAGRCMLDHSSVNSALTPGKLLNLPVWCYLLETEEGPILVDTGMPESAVNNEGLCNGTCVEGQILPKMTEEDRIVNILKRVGYEPDDLLYIISSHLHFDHAGGNGAFTNTPIIVQRTEYEAALHREEYMKECILPHLNYKIIEGDYEVVPGVQLLYTPGHSPGHQSLFIETEQSGSVLLTIDASYTKENFEDEVPFAGFDPELALSSIKRLKEVVKKEKPIIFFGHDIEQEKSCRVFPEYI,val_MD_idx006688,nadph +val_WT_idx002478,val,C=C(C)CCOP(=O)(O)OP(=O)(O)O,MNLEKINELTAQDMAGVNAAILEQLNSDVQLINQLGYYIVSGGGKRIRPMIAVLAARAVGYEGNAHVTIAALIEFIHTATLLHDDVVDESDMRRGKATANAAFGNAASVLVGDFIYTRAFQMMTSLGSLKVLEVMSEAVNVIAEGEVLQLMNVNDPDITEENYMRVIYSKTARLFEAAAQCSGILAGCTPEEEKGLQDYGRYLGTAFQLIDDLLDYNADGEQLGKNVGDDLNEGKPTLPLLHAMHHGTPEQAQMIRTAIEQGNGRHLLEPVLEAMNACGSLEWTRQRAEEEADKAIAALQVLPDTPWREALIGLAHIAVQRDR,val_WT_idx002478,ammonium sulfate +val_WT_idx001251,val,Oc1ccc(O)c(O)c1,MSTPVSAEQQAREQDLVERVLRSFDATADPRLKQVMQALTRHLHAFLREVRLTEAEWETGIGFLTDAGHVTNERRQEFILLSDVLGASMQTIAMNNEAHGDATEATVFGPFFVEGSPRIESGGDIAGGAAGEPCWVEGTVTDTDGNPVPDARIEVWEADDDGFYDVQYDDDRTAARAHLLSGPDGGYAFWAITPTPYPIPHDGPVGRMLAATGRSPMRASHLHFMVTAPGRRTLVTHIFVEGDELLDRDSVFGVKDSLVKSFERQPAGAPTPGGREIDGPWSRVRFDIVLAPA,val_WT_idx001251,3alpha-hydroxy-5beta-androstan-17-one +val_WT_idx010578,val,COC(=O)C=Cc1ccc(O)cc1,MRPLLGALVGALALSTFVYAQSDFSSNCSSFVEAITLENVTVQSTEFVAAGTNISVYVPESCMSASYQVVSSNLCRATMNVSTSDRSGIRLEAWFPQNYTGRFLSTGNGGIGGCIQYSDLDYAASLGFAAVGANNGHDGMTGEPFLNNPDVITDFAWRSLHTGVIVGKQLVETFYGAPHNKSYYLGCSTGGRQGWKMVQDFPEDFDGVVAGAPAMAFNALLYWSGSFYTVTGTSDDPTFVPVDFWANNIHQAVLDQCDALDGATDGVLENPDLCDFDVTPLICADGNTTDCLTETQAETVRTVLSAIYDGNGTLVYPRLQPGAEVMAGQQQFNGQPFDITQDWYRYVIYNDSTWDPATLTLNDYAVALAQNPAGIETFNGDISAFEAAGGKVLHYHGLMDGLISSDNSKRYYSLVQQTMGKDSSELDDFYRFFPISGMSHCSGGDGAYRIGNMDGGAGTSADDNVLMSMVRWVEEGVAPEVVRGANANVTYWRSHCKWPLTNKYVGPGSYEDESAWQCS,val_WT_idx010578,nadh +val_WT_idx007435,val,C=Cc1c2[nH]c(c1C)Cc1[nH]c(c(CCC(=O)O)c1C)Cc1[nH]c(c(C)c1CCC(=O)O)Cc1[nH]c(c(C)c1C=C)C2,MGRTVVVLGGGISGLAASYHLSRAPCPPKVVLVESSERLGGWIRSVRGPNGAIFELGPRGIRPAGALGARTLLLVSELGLDSEVLPVRGDHPAAQNRFLYVGGALHALPTGLRGLLRPSPPFSKPLFWAGLRELTKPRGKEPDETVHSFAQRRLGPEVASLAMDSLCRGVFAGNSRELSIRSCFPSLFQAEQTHRSILLGLLLGAGRTPQPDSALIRQALAERWSQWSLRGGLEMLPQALETHLTSRGVSVLRGQPVCGLSLQAEGRWKVSLRDSSLEADHVISAIPASVLSELLPAEAAPLARALSAITAVSVAVVNLQYQGAHLPVQGFGHLVPSSEDPGVLGIVYDSVAFPEQDGSPPGLRVTVMLGGSWLQTLEASGCVLSQELFQQRAQEAAATQLGLKEMPSHCLVHLHKNCIPQYTLGHWQKLESARQFLTAHRLPLTLAGASYEGVAVNDCIESGRQAAVSVLGTEPNS,val_WT_idx007435,oxacillin +val_MD_idx004895,val,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MFNDRVIVKKSPLGGYGVFARKSFEKGELVEECLCIVRHNDDWGTALEDYLFSRKNMSAMALGFGAIFNHSKDPNARHELTAGLKRMRIFTIKPIAIGEEITISYGDDGWLSRPRLTQN,val_MD_idx004895,l-serine +val_MD_idx002743,val,O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1,MAASSTNARLTNPPRLLSKPRLSPTSVANLRFPAADFSTRFFADSSSPRLRSVPFPVVFSDQRRRRSMEPSNVYVASNSTEMEIGSHDIVKNPSLICAPVMADSIDKMVIETSKAHELGADLVEIRLDWLKDFNPLEDLKTIIKKSPLPTLFTYRPKWEGGQYEGDENERRDVLRLAMELGADYIDVELQVASEFIKSIDGKKPGKFKVIVSSHNYQNTPSVEDLDGLVARIQQTGADIVKIATTAVDIADVARMFHITSKAQVPTIGLVMGERGLMSRILCSKFGGYLTFGTLDSSKVSAPGQPTIKDLLDLYNFRRIGPDTKVYGIIGKPVSHSKSPIVHNQAFKSVDFNGVYVHLLVDNLVSFLQAYSSSDFAGFSCAIPHKEAALQCCDEVDPLAKSIGAVNTILRRKSDGKLLGYNTDCIGSISAIEDGLRSSGDPSSVPSSSSPLASKTVVVIGAGGAGKALAYGAKEKGAKVVIANRTYERALELAEAIGGKALSLTDLDNYHPEDGMVLANTTSMGMQPNVEETPISKDALKHYALVFDAVYTPRITRLLREAEESGAITVSGSEMFVRQAYEQFEIFTGLPAPKELYWQIMSKY,val_MD_idx002743,"2,6-dimethoxyphenol" +val_WT_idx013041,val,N#Cc1ccc(C(N)=O)cc1,MDGIHDLGGRAGLGPIKPESDEPVFHSDWERSVLTMFPAMALAGAFNLDQFRGAMEQIPPHDYLTSQYYEHWMHAMIHHGIEAGIFDSDELDRRTQYYMDHPDDTTPTRQDPQLVETISQLITHGADYRRPTDTEAAFAVGDKVIVRSDASPNTHTRRAGYVRGRVGEVVATHGAYVFPDTNALGAGESPEHLYTVRFSATELWGEPAAPNVVNHIDVFEPYLLPA,val_WT_idx013041,s-adenosyl-l-methionine +val_MD_idx001117,val,O=P([O-])([O-])[O-],MENGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYGEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFAMYEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGMSTVPEVIVARHCGLRVFGFSLITNKVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLPDKAS,val_MD_idx001117,glyceraldehyde +val_MD_idx001223,val,CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O,MMLSATQPLSEKLPAHGCRHVAIIMDGNGRWAKKQGKIRAFGHKAGAKSVRRAVSFAANNGIEALTLYAFSSENWNAPAQEVSALMELFVWALDSEVKSLHRHNVRLRIIGDTSRFNSRLQERIRKSEALTAGNTGLTLNIAANYGGRWDIVQGVRQLAEKVQQGNLQPDQIDEEMLNQHVCMHELAPVDLVIRTGGEHRISNFLLWQIAYAELYFTDVLWPDFDEQDFEGALNAFANRERRFGGTEPGDETA,val_MD_idx001223,pregnanediol +val_WT_idx008024,val,Cl.[O-]c1cc(-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,MATNQEAGRHQEVGHKSLLQSDALYQYILETSVYPREPESMKELRELTAQHPWNIMTTSADEGQFLNMLLKLINAKNTMEIGVYTGYSLLATALALPDDGKILAMDINKENYELGLPVIQKAGVAHKIDFKEGPALPVLDQMIEDGKYHGSFDFIFVDADKDNYLNYHKRLIDLVKVGGIIGYDNTLWNGSVVAPPDAPLRKYVRYYRDFVLELNKALAADPRIEICMLPVGDGITLCRRLS,val_WT_idx008024,atp +val_MD_idx007374,val,CSCC[C@@H](N=C(C)O)C(=O)O,MPKYPHYDLLVRGGTVIDGSKAPRFVSDVGVRQGRIAALGDLRSHTADEVVDATGMIVAPGFIDSHTHDDQAVLSQAEMSYKVSQGVTTVVTGNCGLSAAPLNTDIHLPSPIDILQTPRGQRYSTFAAYLAALRATPSSVNVVPLVGHTTLRAVVMDPLDRAATPDEVAQMRLLLEEALGAGALGISTGTWYPPARYATTEELLGVCAPLASHGAMYVTHMRHEDHRVMDALEETFHIGRTLGVTVLVSHHKVMHSANFGLTRETLPFILETMKKQPVCLDCYPYTAGSTMILTDPDMLKNRVTIASSEPHPECAGRDLDDIAQEWGVSVVQAAERLRPGTAIYHFIDETEMQKIMAFDETMIGSDGIPVGNKPHPRLWGTFPRVLGRYSRELSLFPLETAVWKMTGLTARNFGLLDRGEIQVGHHADLVVFDADTVKDRATYENPTLAAEGIAHVVVNGSLTWSAGAHTGARRGAVLCRASATVEGP,val_MD_idx007374,nitrocefin +val_WT_idx009907,val,CC(C)CC(=O)[O-],MSASQRHDRGAERILVINPGSTTTKVALFEGEVPLFDETVEHGKESLRAFPAVTDQFAFRLRAVKDVLEHHGVLDTPLDAVAGRGGLLAPMQGGTWRVGPAMLATLAEARHGEHPCNLGAALARHFADLHGVEAYIVDPVVTDEMDDVARYTGLPQIRRRSVFHALSHRAAARVAASRCGVAYEEGRFLVAHMGGGVSVAAHRCGRIVDVVNALDGDGPITAERTGRLPVLPVLDLIERGLQTFESMRRIVLREGGLWAHCGTNDLREVERRMETGDAAAAAIFDALAYTIAKELASLAPAVLGTARGGVTTVTAVVLTGGMARSVRLTSRLEAHLGWLGPMVVLPDVEEMRALTQGVLRVLRGEEVAKEYV,val_WT_idx009907,nadh +val_MD_idx003732,val,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,MLLLGLLLLLPLLAGARLLWNWWKLRSLHLPPLAPGFLHLLQPDLPIYLLGLTQKFGPIYRLHLGLQDVVVLNSKRTIEEAMVKKWADFAGRPEPLTYKLVSRNYPDLSLGDYSLLWKAHKKLTRSALLLGIRDSMEPVVEQLTQEFCERMRAQPGTPVAIEEEFSLLTCSIICYLTFGDKIKDDNLMPAYYKCIQEVLKTWSHWSIQIVDVIPFLRFFPNPGLRRLKQAIEKRDHIVEMQLRQHKESLVAGQWRDMMDYMLQGVAQPSMEEGSGQLLEGHVHMAAVDLLICGTETTANTLSWAVVFLLHHPEIQQRLQEELDHELGPGASSSRVPYKDRARLPLLNATIAEVLRLRPVVPLALPHRTTRPSSISGYDIPEGTVIIPNLQGAHLDETVWERPHEFWPDRFLEPGKNSRALAFGCGARVCLGEPLARLELFVVLTRLLQAFTLLPSGDALPSLQPLPHCSVILKMQPFQVRLQPRGMGAHSPGQSQ,val_MD_idx003732,l-phenylalanine +val_MD_idx005378,val,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O,YVAFLKLFLETAEKHFMVGHRVHYYVFTDQPAAVPRVTLGTGRQLSVLEVGAYKRWQDVSMRRMEMISDFCERRFLSEVDYLVCVDVDMEFRDHVGVEILTPLFGTPHPSFYGSSREAFTYERRPQSQAYIPKDEGDFYYMGAFFGGSVQEVQRLTRACHQAMMVDQANGIEAVWHDESHLNKYLLRHKPTKVLSPEYLWDQQLLGWPAVLRKLRITAVPKNHQAVRNP,val_MD_idx005378,thiocyanate +val_WT_idx006953,val,CC(O)C(O)C1CNc2[nH]c(=N)nc(O)c2N1,MPTPDATTPQAKGFRRAVSELDAKQAEAIMVRGQGAPGPSLTGSPWPGTAAPAASYTPTPRSPRFIGRRQSLIEDARKEREAAVAAAAAAVPSEPGDPLEAVAFEEKEGKAVLNLLFSPRATKPSALSRAVKVFETFEAKIHHLETRPAQRPRAGGPHLEYFVRLEVRRGDLAALLSGVRQVSEDVRSPAGPKVPWFPRKVSELDKCHHLVTKFDPDLDLDHPGFSDQVYRQRRKLIAEIAFQYRHGDPIPRVEYTAEEIATWKEVYTTLKGLYATHACGEHLEAFALLERFSGYREDNIPQLEDVSRFLKERTGFQLRPVAGLLSARDFLASLAFRVFQCTQYIRHASSPMHSPEPDCCHELLGHVPMLADRTFAQFSQDIGLASLGASDEEIEKLSTLYWFTVEFGLCKQNGEVKAYGAGLLSSYGELLHCLSEEPEIRAFDPEAAAVQPYQDQTYQSVYFVSESFSDAKDKLRSYASRIQRPFSVKFDPYTLAIDVLDSPQAVRRSLEGVQDELDTLAHALSAIG,val_WT_idx006953,(r)-amygdalin +val_MD_idx008466,val,N[C@@H](CSCSC[C@H](N)C(=O)O)C(=O)O,MASKQNDKDGAVRRDASFECGVKAGDWLPGFTPREETVYVHGGVEPDPLTGAILPPIYQNTTFVQESVENYLSKGFAYSRTSNPTVLSLEKKIAEIEGGFGACCFATGMAATVTIFSAFLAPGDHCLVTNCSYGGTNRCARLHFSKYNIDFEFIDFRDPTNVEKAIRPQTKVVFSESPCNPTLYLADIEAISQICKEKKVLHVCDSTFATPYMMRPLDLGADIVVQSTTKYYDGHNCTLGGAVISSTKEIHDKVFFLRNVMGNIMSAQTAFYTLLTLKTLPIRVEKQSANAQKIAEFLSKHHKVEHVIYPGIPSFPQKELALKQHKNVHGGMLAFEVKGGTEAGIRMMNHVPRPWSLCENLGACESIITCPAVFTHANMLREDRLKVGITDGFIRVSVGIEDVNDLIDGLDYALSKA,val_MD_idx008466,co2+ +val_WT_idx001322,val,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MGKKVAIIGAGVSGLASIRSCLEEGLEPTCFEKSNDIGGLWKFSDHAEEGRASIYKSVFSNSSKEMMCFPDFPFPDDFPNFMHNSKIQEYIIAFAKEKNLLKYIQFKTFVSSVNKHPDFATTGQWDVTTERDGKKESAVFDAVMVCSGHHVYPNLPKESFPGLNHFKGKCFHSRDYKEPGVFNGKRVLVVGLGNSGCDIATELSRTAEQVMISSRSGSWVMSRVWDNGYPWDMLLVTRFGTFLKNNLPTAISDWLYVKQMNARFKHENYGLMPLNGVLRKEPVFNDELPASILCGIVSVKPNVKEFTETSAIFEDGTIFEGIDCVIFATGYSFAYPFLDESIIKSRNNEIILFKGVFPPLLEKSTIAVIGFVQSLGAAIPTVDLQSRWAAQVIKGTCTLPSMEDMMNDINEKMEKKRKWFGKSETIQTDYIVYMDELSSFIGAKPNIPWLFLTDPKLAMEVYFGPCSPYQFRLVGPGQWPGARNAILTQWDRSLKPMQTRVVGRLQKPCFFFHWLKLFAIPILLIAVFLVLT,val_WT_idx001322,nadph +val_MD_idx006438,val,Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C,MDIWYGTAAVPKDLDNSAVTIGVFDGVHRGHQKLINATVEKAREVGAKAIMVTFDPHPVSVFLPRRAPLGITTLAERFALAESFGIDGVLVIDFTRELSGTSPEKYVEFLLEDTLHASHVVVGANFTFGENAAGTADSLRQICQSRLTVDVIDLLDDEGVRISSTTVREFLSEGDVARANWALGRHFYVTGPVVRGAGRGGKALGFPTANQYFHDTVALPADGVYAGWLTILPTEAPVSGNMEPEVAYAAAISVGTNPTFGDEQRSVESFVLDRDADLYGHDVKVEFVDHVRAMEKFDSVEQLLEVMAKDVQKTRTLLAQDVQAHKMAPETYFLQAES,val_MD_idx006438,thiosulfate +val_WT_idx002068,val,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MPMRIERDLHMAIGNGETSYTKNSRIQEKAMFQMKSVLEEATRAVCTTLLPQTMVVADLGCSSGPNTLRFVTEVTRIIAHHCKLEHNRRHDHLPQLQFFLNDLPGNDFNNLFQLIEQFNKSSTTHKGDAATEALQPPCYISGLPGSYYTRIFPSESVHLFHSLFCLQWRSQAPEQLKGTQKSCLDIYITKTMSPSMVKLFQQQFQKDFSLFLRLRYEELVSGGQMVLTFIGRKHEDVFTGESNHLYGLLAQSLKSLVDEGLVEKEKLESFYLPIYSPSVGEVEAIVKQLGLFNMNHVKVFEINWDPYDDSEGDDVHNSIESGENVAKCLRAVMEPLVASQFGERILDELFKEYARRVAKHLENEKTKHAVLVLSIEKAIIHV,val_WT_idx002068,isocitrate +val_WT_idx007424,val,CCCCC/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MGFLDGKRILLTGLLSNRSIAYGIAKACKREGAELAFTYVGDRFKDRITEFAAEFGSELVFPCDVADDAQIDALFASLKTHWDSLDGLVHSIGFAPREAIAGDFLDGLTRENFRIAHDISAYSFPALAKAALPMLSDDASLLTLSYLGAERAIPNYNTMGLAKAALEASVRYLAVSLGAKGVRVNAISAGPIKTLAASGIKSFGKILDFVESNSPLKRNVTIEQVGNAGAFLLSDLASGVTAEVMHVDSGFNAVVGGMAGLEE,val_WT_idx007424,cefotaxime +val_MD_idx004536,val,CSCC[C@@H](N)C(=O)O,MAKIVVIGAGVAGLTTALQLLRKGHEVTIVSEFTPGDLSIGYTSPWAGANWLTFYDGGKLADYDAVSYPILRELARSSPEAGIRLISQRSHVLKRDLPKLEVAMSAICQRNPWFKNTVDSFEIIEDRSRIVHDDVAYLVEFRSVCIHTGVYLNWLMSQCLSLGATVVKRRVNHIKDANLLHSSGSRPDVIVNCSGLFARFLGGVEDKKMYPIRGQVVLVRNSLPFMASFSSTPEKENEDEALYIMTRFDGTSIIGGCAQPNNWSSEPDPSLTHRILSRALDRFPELTKDGPLDIVRECVGHRPGREGGPRVELEKIPGVGFVVHNYGAAGAGYQSSYGMADEAVSYVERALTRPNL,val_MD_idx004536,1-pyrroline-2-carboxylate +val_WT_idx011875,val,CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O,MLLFMFSIISFGNENQFMKEIFERKGLNGTFVVYDLKNDKIDYYNLDRANERFYPASSFKIFNTLIGLENGIVKNVDEMFYYYDGSKVFLDSWAKDSNLRYAIKVSQVPAYKKLARELGKERMQEGLNKLNYGNKEIGSEIDKFWLEGPLKISAMEQVKLLNLLSQSKLPFKLENQEQVKDITILEKKDDFILHGKTGWATDNIVVPIGWFVGWIETSDNIYSFAINLDISDSKFLPKREEIVREYFKNINVIK,val_WT_idx011875,o2 +val_MD_idx004348,val,CCC(=O)C(=O)O,MDKLRVAVVGYGNVGRYALEAVQAAPDMELVGVVRRKVLAATPPELTGVRVVTDISQLEGVQGALLCVPTRSVPEYAEAMLRRGIHTVDSYDIHGDLADLRRRLDPVAREHGAAAVISAGLDPGTDSIIRALLEFMAPKGITYTNFGPGMSMGHSVAVKAIPGVRDALSMTIPAGMGVHKRAVYVELEPGADFAEVERAIKTDPYFVRDETRVTQVESVSALMDVGIGVVMERKGVSGATHNQLFRFEMRINNPALTAQVMVAALRAAARQKPGCYTMIEIPVIDYLPGDREAWIRKLV,val_MD_idx004348,sarcosine +val_WT_idx007201,val,COc1cc(C=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)O)ccc1O,MTIESVKDAVKDTVCVTGANGFVASWLVKLLLERGYTVHGTVRNPDDERNDHLKAFDGAKERLSLWKADILDYESISAATKGCQGIFHTACPVTDDLGIVQEPAVRGTLNILKAAVEHHVKRVVLTSSVGSVYMDPKRPVEEVVSEEMWSDVQYLKDTRNGYCLAKTLAESAAWEFANQSHVDMVTVNPSVVLGPLLQSTMNASTTHILKYLTGATKVYTNHCQAYVDVRDVAEAHILVYEEPSACGRYLCAENILHRGEVVEAMAKLFPDYPIPRKPKDDSPRVKSWKISTKRLQDLGLKFRPFEEYIADTVHSLQEKGFIQ,val_WT_idx007201,penicillin g +val_MD_idx007553,val,N#Cc1ccccn1,MVEYTNTFKVAAVQAQPVWFDAAKTVDKTVSIIAEAARNGCELVAFPEVFIPGYPYHIWVDSPLAGMAKFAVRYHENSLTMDSPHVQRLLDAARDHNIAVVVGISERDGGSLYMTQLVIDADGQLVARRRKLKPTHVERSVAGEGNGSDISVYDMPFARLGALNCWEHFQTLTKYAMYSMHEQVHVASWPGMSLYQPEVPAFGVDAQLTATRMYALEGQTFVVCTTQVVTPEAHEFFCDNDEQRKLIGRGGGFARIIGPDGRDLATPLAEDEEGILYADIDLSAITLAKQAADPVGHYSRPDVLSLNFNQRHTTPVNTAISTIHATHTLVPQSGALDGVRELNGADEQRALPSTHSDETDRATASI,val_MD_idx007553,cephalothin +val_WT_idx002391,val,O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1,MGKLVLYGVEASPPVRACKLTLDALGLQYEYRLVNLLAGEHKTKEFSLKNPQHTVPVLEDDGKFIWESHAICAYLVRRYAKSDDLYPKDYFKRALVDQRLHFESGVLFQGCIRNIAIPLFYKNITEVPRSQIDAIYEAYDFLEAFIGNQAYLCGPVITIADYSVVSSVSSLVGLAAIDAKRYPKLNGWLDRMAAQPNYQSLNGNGAQMLIDMFSSKITKIV,val_WT_idx002391,glyoxylate +val_WT_idx013197,val,C[C@H](O)[C@H](N)C(=O)O,MTTELSADSRITALTAPLSAADIDEAARRISGVVTESPLQYCERLSEATGANVYLKREDLQAVRSYKVRGAFNLMAQLSAEELAAGVVCSSAGNHAQGFAMACRTMKTHGRVYVPAKTPKQKRDRIRYHGREFIELIAVGATYDLAAAAALEDVARTGATLVPPYDDLRTMAGQGTIAAELLDQLDTEPDLVIVPVGGGGCIAGITTYLAARTDNTSVLGVEPAGAASMIAALAAGEPVTLADVDQFVDGAAVARAGQKPFEALAAAGDMVSLTTVDEGAVCTAMLDLYQNEGIIAEPAGALSVAALLEADIEPGSTVVCLISGGNNDVSRYNEVLERSLVHLGLKHYFLVDFPQEPGALRRFLDEVLGPGDDITLFEYVKRNNRETGEALVGVELSSAADLEGLLARMGQSDIHVELLEPGSPTYRYLT,val_WT_idx013197,tetrahydrofolate +val_WT_idx009575,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MIVDVILSAIDLKRAVQRKAPRLGRVRAVAIGKGAIAMVQGLAEVSDIEDGIAVSPIEGPVPKSVKLYVADHPTPSHRSFKAGEAVLDYVSSLSRGERVVFLVSGGASSLAEVPLIPEDDFLITWGLLLRSGLDIHQMNAIRKRISAIKGGKLGAMAVARGAYVYNLIASDVPCDDPSDVGSGPAVPDSSTAEEALTSLKIAGLWERMPITARTAIEEALRGKDTPKEFRHEALVIAKNLDVLTEIQRVTGGRIVTSCLVGEARELGRYAAYLARETGTPLLLGGEPTVTVRGGGRGGRTTEFALSFILASRRYAVFAMATDGLDGNTGVAGVWADPGLLGELVKRGDVSSYFAENNTLEPFAETGRVVRTGPTGSNLNIVFYIDEWSRMKPLLEPRS,val_WT_idx009575,benzyl alcohol +val_WT_idx000394,val,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MGKVLQKEAFGLAAKDNSGVLSPFSFTRRETGEKDVRFKVLFCGICHSDLHMVKNEWGMSTYPLVPGHEIVGVVTEVGAKVTKFKTGEKVGVGCLVSSCGSCDSCTEGMENYCPKSIQTYGFPYYDNTITYGGYSDHMVCEEGFVIRIPDNLPLDAAAPLLCAGITVYSPMKYHGLDKPGMHIGVVGLGGLGHVGVKFAKAMGTKVTVISTSEKKRDEAINRLGADAFLVSRDPKQIKDAMGTMDGIIDTVSATHSLLPLLGLLKHKGKLVMVGAPEKPLELPVMPLIFERKMVMGSMIGGIKETQEMIDMAGKHNITADIELISADYVNTAMERLEKADVRYRFVIDVANTLKPNPNL,val_WT_idx000394,glycol +val_WT_idx012642,val,O=C=O,MSPQTETKSSVGFKAGVKDYKLTYYTPEYETKDTDILAAFRVTPQPGVPPEEAGAAVAAESSTGTWTTVWTDGLTSLDRYKGRCYGIEPVPGEENQYICYVAYPLDLFEEGSVTNMFTSIVGNVFGFKALRALRLEDLRIPTAYVKTFQGPPHGIQVERDKLNKYGRPLLGCTIKPKLGLSAKNYGRAVYECLRGGLDFTKDDENVNSQPFMRWRDRFLFCAEAIFKSQAETGEIKGHYLNATAGTCEDMMKRAVFARELGVPIVMHDYLTGGFTANTTLAHYCRDNGLLLHIHRAMHAVIDRQKNHGMHFRVLAKALRMSGGDHIHAGTVVGKLEGEREITLGFVDLLRDDFIEKDRSRGIYFTQDWVSLPGVLPVASGGIHVWHMPALTEIFGDDSVLQFGGGTLGHPWGNAPGAVANRVALEACVQARNEGRDLATEGNEIIREATKWSPELAAACEVWK,val_WT_idx012642,d-ala +val_WT_idx001229,val,CCCCC[C@@H](/C=C/C=C\CCCCCCCC(=O)O)OO,MFSAGHKIKGTVVLMPKNELEVNPDGSAVDNLNAFLGRSVSLQLISATKADAHGKGKVGKDTFLEGINTSLPTLGAGESAFNIHFEWDGSMGIPGAFYIKNYMQVEFFLKSLTLEAISNQGTIRFVCNSWVYNTKLYKSVRIFFANHTYVPSETPAPLVSYREEELKSLRGNGTGERKEYDRIYDYDVYNDLGNPDKSEKLARPVLGGSSTFPYPRRGRTGRGPTVTDPNTEKQGEVFYVPRDENLGHLKSKDALEIGTKSLSQIVQPAFESAFDLKSTPIEFHSFQDVHDLYEGGIKLPRDVISTIIPLPVIKELYRTDGQHILKFPQPHVVQVSQSAWMTDEEFAREMIAGVNPCVIRGLEEFPPKSNLDPAIYGDQSSKITADSLDLDGYTMDEALGSRRLFMLDYHDIFMPYVRQINQLNSAKTYATRTILFLREDGTLKPVAIELSLPHSAGDLSAAVSQVVLPAKEGVESTIWLLAKAYVIVNDSCYHQLMSHWLNTHAAMEPFVIATHRHLSVLHPIYKLLTPHYRNNMNINALARQSLINANGIIETTFLPSKYSVEMSSAVYKNWVFTDQALPADLIKRGVAIKDPSTPHGVRLLIEDYPYAADGLEIWAAIKTWVQEYVPLYYARDDDVKNDSELQHWWKEAVEKGHGDLKDKPWWPKLQTLEDLVEVCLIIIWIASALHAAVNFGQYPYGGLIMNRPTASRRLLPEKGTPEYEEMINNHEKAYLRTITSKLPTLISLSVIEILSTHASDEVYLGQRDNPHWTSDSKALQAFQKFGNKLKEIEEKLVRRNNDPSLQGNRLGPVQLPYTLLYPSSEEGLTFRGIPNSISI,val_WT_idx001229,nadph +val_WT_idx004404,val,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MYEPKPEHRFTFGLWTVGNVGRDPFGDAVRERLDPVYVVHKLAELGAYGVNLHDEDLIPRGTPPQERDQIVRRFKKALDETGLKVPMVTANLFSDPAFKDGAFTSPDPWVRAYALRKSLETMDLGAELGAEIYVVWPGREGAEVEATGKARKVWDWVREALNFMAAYAEDQGYGYRFALEPKPNEPRGDIYFATVGSMLAFIHTLDRPERFGLNPEFAHETMAGLNFVHAVAQALDAGKLFHIDLNDQRMSRFDQDLRFGSENLKAAFFLVDLLESSGYQGPRHFDAHALRTEDEEGVWAFARGCMRTYLILKERAEAFREDPEVKELLAAYYQEDPAALALLGPYSREKAEALKRAELPLEAKRRRGYALERLDQLAVEYLLGVRG,val_WT_idx004404,d-alanine +val_WT_idx000256,val,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MPANYDFTDKRILVTGASQGIGKEICLSLAKAGAQVIAFARNEANLLSLVKETTSLRYTIIPIVGDVSANEEVLFKLIVPHFPIHGLVNNAGIATNHAIGQITQQSIDRTFAVNVRGPILIAQLVARNFVDRQIKGSIVNISSQAAIRPLDNHTVYCASKAALDMVTRCLANELGSQNIRVNSVNPTVVMTDMGRDNWSDPDKKKKMLDRMPIKRFAEVDEVVNAVLFLLSDNASMTTGSTLPVDGGFSNN,val_WT_idx000256,ethanol +val_WT_idx004883,val,O=CC[C@@H](O)[C@H](O)[C@H](O)CO,MGLFAGKGVLVTGGARGIGRAIAQAFAREGALVALCDLRPEGKEVAEAIGGAFFQVDLEDERERVRFVEEAAYALGRVDVLVNNAAIAAPGSALTVRLPEWRRVLEVNLTAPMHLSALAAREMRKVGGGAIVNVASVQGLFAEQENAAYNASKGGLVNLTRSLALDLAPLRIRVNAVAPGAIATEAVLEAIALSPDPERTRRDWEDLHALRRLGKPEEVAEAVLFLASEKASFITGAILPVDGGMTASFMMAGRPV,val_WT_idx004883,s-adenosyl-l-methionine +val_MD_idx002272,val,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O,MAEKVLVTGGAGYIGSHTVLELLEAGYLPVVIDNFHNAFRGGGSLPESLRRVQELTGRSVEFEEMDILDQGALQRLFKKYSFMAVIHFAELKAVGESVQKPLDYYRVNLTGTIQLLEIMKAHGVKNLVFSSSATVYGNPQYLPLDEAHPTGGCTNPYGKSKFFIEEMIRDLCQADKTWNAVLLRYFNPTGAHASGCIGEDPQGIPNNLMPYVSQVAIGRREALNVFGNDYDTEDGTGVRDYIHVVDLAKGHIAALRKLKEQCGCRIYNLGTGTGYSVLQMVQAMEKASGKKIPYKVVARREGDVAACYANPSLAQEELGWTAALGLDRMCEDLWRWQKQNPSGFGTQA,val_MD_idx002272,6-phospho-d-gluconate +val_WT_idx008733,val,O=C[C@H](O)[C@@H](F)[C@H](O)[C@H](O)CO,MKTQIINGVSLPNIPWQDKPADCKDVIWRYDANPIIPRDQLPTSNSIFNSAVVPYESEKGKFAGVFRVDDKCRNMELHAGFSKDGIHWDINPDRIVFEQAEKSTEEVNQWGYGYDPRVCFIEDRFWVTWCNAYGWKPTIGVAYTFDFKTFYQCENAFLPFNRNGVLFPRKINGKYVMFSRPSDSGHTPFGDMFISQSPDMKYWGEHRHVMGPLRAWESKKIGAGPIPIETSEGWLCFYHGVLESCNGFVYSFSACILDKDEPWKVKYRCAEYLLSPQKIYECVGDVQNVTFPCATLVDADTGRIAIYYGCADTCVSMAFTTVDDVVDYVKSHSSV,val_WT_idx008733,n(omega)-(l-arginino)succinate +val_WT_idx013542,val,N=C(O)N[C@@H]1N=C(O)N=C1O,MRILVVNVNTTASITETIAEQARAVASPGTEIVGLTPYFGAESVEGNFESYLAAIAVMDRVMAYDQPFDAVIQAGYGEHGREGLQELLNVPVVDITEAAASTAMFLGHAYSVVTTLDRTVPLIEDRLKLAGLYQRCASVRASGMAVLELEEDPVAAMEAIVRQAELAIREDKAEVICLGCGGMAGLDEQIRQRTGVPVVDGVTAAVTIAESLVRLGLSTSKIRTYATPRPKKVIGWPGRLGR,val_WT_idx013542,sisomicin +val_WT_idx007609,val,NCc1ccncc1,MSQSPDVIEQQHTNRVPKDKQPFPSAQHRHPLDPLRWDEILLARSVLLNSSLLTEGHPTVHIITLETPEKEEVLNWKPGQLPAPLRRAYVETILFGKTHKIVVDVAAGALVSDEIHHAPGYPSLSSNDILIVATLPSTHPPFLQSLKARGVGVSDVVCLPISPGWFGIPEEEGKRLVKALCYNKNGSANVFMRPLEGIVILLDLDRKQILKYVDDRKVPIPKVEGTDYRLFAQKPPLMKPLNPISLEQPLGPSFKVEGNLVKWANWEFHVRPDFRAGMVISQAVIHDPETGEARSVLYEGFPSELFVPYMDPSEGWYFKTYMDSGEYGLGMLALPLQPLNDCPRNAHYFDAVFAGPDGNPYVTPNILCVFERYAGDVAWRHSEAFVQDFEVHEVRPKVTLVVRMVGSVGNYDYIFDWEFQTDGILRVNVGMTGLLMVKATSINSIAENIVDLHGTLVSENTIGVFHDHFINFHLDLDIDGLTNTFIKKILKRKNVVNNESPRKSYWTTENQIAETEDDAKIRLKAFEPSEFHIVNSKKRTRLGNPVGYRIVPGFTADSLLSSVDPPQHRAAFIDNQIWVTPLNKSERWAGGLFVYESHGEDTLAVWSKRNRAIQGRDIVLWYTMGFHHVPCQEDFPIMPTLSGSFELKPSNFLERNPILKTLPNYPSQLPKCSIGSHVDER,val_WT_idx007609,nitrocefin +val_MD_idx001121,val,O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O,MENGYTYEDYKNTAEWLLSHTKHRPQVAIICGAGLGGLTDKLTQAQIFDYGEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMYEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGMSTVPEVIVARHCGLRVFGFSLITNKVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLPDKAS,val_MD_idx001121,nadph +val_WT_idx009846,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MPKKKPTPIQLNPAPDGSAVNGTSSAETNLEALQKKLEELELDEQQRKRLEAFLTQKQKVGELKDDDFEKISELGAGNGGVVFKVSHKPSGLVMARKLIHLEIKPAIRNQIIRELQVLHECNSPYIVGFYGAFYSDGEISICMEHMDGGSLDQVLKKAGRIPEQILGKVSIAVIKGLTYLREKHKIMHRDVKPSNILVNSRGEIKLCDFGVSGQLIDSMANSFVGTRSYMSPERLQGTHYSVQSDIWSMGLSLVEMAVGRYPIPPPDAKELELMFGCQVEGDAAETPPRPRTPGRPLSSYGMDSRPPMAIFELLDYIVNEPPPKLPSGVFSLEFQDFVNKCLIKNPAERADLKQLMVHAFIKRSDAEEVDFAGWLCSTIGLNQPSTPTHAAGV,val_WT_idx009846,coniferyl aldehyde +val_MD_idx005428,val,OC[C@@H]1CC[C@H](n2cnc3c(O)ncnc32)O1,MENGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYGEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMIEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGMSTVPEVIVARHCGLRVFGFSLITNKVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLPDKAS,val_MD_idx005428,d-ribose 5-phosphate +val_WT_idx009664,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MLDLVVIGHVSIDTLIFPDGRRVTMPGGAAAGVATSAALAGAKVGLVTKIGTDFPKEWLQALSSVLDISGVQILPGKTIHIQMIYHEDGSVDAPVEMGVAQKMGEIPIPEEYLDAKVFHISPIPPEEQLKLLNRLKGKRVTVDFNPTYKEEYIKRRDLLREIVSRVEIVFPNEREALMITGAEDVKDAARILHGWGAKLVVITRGEKGVLVYDGSFREFPALPIKPEEIVDPTGGGDAFAGGFLAGYSRGRPLEECVRLGLERAREVLKKWGDWSITV,val_WT_idx009664,nadp+ +val_WT_idx006054,val,O=C1C=CC(=Nc2cc(Cl)c(O)c(Cl)c2)C=C1,MFLDTTPFRADEPYDVFIAGSGPIGATFAKLCVDANLRVCMVEIGAADSFTSKPMKGDPNAPRSVQFGPGQVPIPGYHKKNEIEYQKDIDRFVNVIKGALSTCSIPTSNNHIATLDPSVVSNSLDKPFISLGKNPAQNPFVNLGAEAVTRGVGGMSTHWTCATPEFFAPADFNAPHRERPKLSTDAAEDARIWKDLYAQAKEIIGTSTTEFDHSIRHNLVLRKYNDIFQKENVIREFSPLPLACHRLTDPDYVEWHATDRILEELFTDPVKRGRFTLLTNHRCTKLVFKHYRPGEENEVDYALVEDLLPHMQNPGNPASVKKIYARSYVVACGAVATAQVLANSHIPPDDVVIPFPGGEKGSGGGERDATIPTPLMPMLGKYITEQPMTFCQVVLDSSLMEVVRNPPWPGLDWWKEKVARHVEAFPNDPIPIPFRDPEPQVTIKFTEEHPWHVQIHRDAFSYGAVAENMDTRVIVDYRFFGYTEPQEANELVFQQHYRDAYDMPQPTFKFTMSQDDRARARRMMDDMCNIALKIGGYLPGSEPQFMTPGLALHLAGTTRCGLDTQKTVGNTHCKVHNFNNLYVGGNGVIETGFAANPTLTSICYAIRASNDIIAKFGRHRG,val_WT_idx006054,atp +val_WT_idx013640,val,OC1OC[C@@H](O)[C@@H](O)[C@H]1O,MTHPLFLEPVFKERLWGGTKLRDAFGYAIPSQKTGECWAVSAHANGPSAVKNGPLAGKTLDQVWQDHPEIFGFPDRKVFPLLVKLLDANMDLSVQVHPDDDYAKLHENGDLGKTECWYIIDCKDDAELILGHHASTKEEFKQRIESGDWNGLLRRIKIKPGDFFYVPSGTLHALCEGTLVLEIQQNSDTTYRVYDYDRCNDQGQKRTLHIEKAMEVITIPHIDKVHTPEVKEVGNAEITVYVQSDYFSVYKWKISGRAAFPSYQTYLLGSVLSGSGRIINNGSQYECNAGSHFVLPAHFGEFSIEGTCEFMISHP,val_WT_idx013640,acetyl-coa +val_WT_idx009419,val,O=C(O)C(=O)Cc1ccccc1,METNVVKVKSNMVDGDTNQDIETPNNITIKGILGLLMANTETASDDEDEDIVNGGGNLLIKMKKKKKVISLGMGDPTAFSCFHSPAVAQDAVLETLASHKFNGYAPTVGLPQTRKAIADYLSRDLPDKLCADDVYITAGCTQAIETALSILARPGSNILLPRPGFPIYALCAAFRHIEVRYFDLIPDKGWEVDLNAVEALADRNTIAIVVINPGNPCGNVYSYQHLKEIAETAKKLRTIVIADEVYGHLVFGAKPFVPMGVFGAIAPVLTLGSLSKRWLVPGWRLGWLVTNDPNGTFKNPKFVERIKKYCDICGGPATFIQAAVPRIIEKTEEVFFRKTINLLRWTSDICCEKMKEIPCISCPHKPEGSMAVMVKLNLSILSDISDDIDFCFKLAKEESVIVLPGLAVGLKNWIRITFAADPSSLEEALGRLKSFCHRHSYQQNGHC,val_WT_idx009419,udp-n-acetylmuramoyl-l-alanyl-d-glutamate +val_MD_idx008763,val,O=C(O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MTPFMTEDFLLDTEFARRLYHDYAKDQPIFDYHCHLPPQQIAEDYRFKNLYDIWLKGDHAKWRAMRTNGVAERLCTGDASDREKFDAWAATVPHTIGNPLYHWTHLELRRPFGITGKLLSPSTADEIWNECNELLAQDNFSARGIMQQMNVKMVGTTDDPIDSLEHHAEIAKDGSFTIKVLPSWRPDKAFNIEQATFNDYMAKLGEVSDTDIRRFADLQTALTKRLDHFAAHGCKVSDHALDVVMFAEANEAELDSILARRLAGETLSEHEVAQFKTAVLVFLGAEYARRGWVQQYHIGALRNNNLRQFKLLGPDVGFDSINDRPMAEELSKLLSKQNEENLLPKTILYCLNPRDNEVLGTMIGNFQGEGMPGKMQFGSGWWFNDQKDGMERQMTQLAQLGLLSRFVGMLTDSRSFLSYTRHEYFRRILCQMIGRWVEAGEAPADINLLGEMVKNICFNNARDYFAIELN,val_MD_idx008763,n(omega)-(l-arginino)succinate +val_MD_idx003980,val,O=CCCC(=O)O,MTMMTATQALSVNPATGQTLAAMPWANAQEIEHALSLAASGFKKWKMTSVAQRAQTLRDIGQALRAHAEEMAQCITREMGKPIKQARAEVTASAALCDWYAEHGPAMLNPEPTLVENQQAVIEYRPLGVILAIMPWNFPLWQVLRGAVPILLAGNSYLLKHAPNVTGCAQMIARILAEAGTPAGVYGWVNANNEGVSQMINDPRIAAVTVTGSVRAGAAIGAQAGAALKKCVLELGGSDPFIVLNDADLELAVKAAVAGRYQNTGQVCAAAKRFIVEEGIAQAFTDRFVAAAAALKMGDPLVEENDLGPMARFDLRDELHQQVQASVAEGARLLLGGEKIAGEGNYYAATVLADVTPDMTAFRQELFGPVAAITVAKDAAHALALANDSEFGLSATIFTADDTLAAEMAARLECGGVFINGYSASDARVAFGGVKKSGFGRELSHFGLHEFCNVQTVWKNRV,val_MD_idx003980,phenylacetaldehyde +val_MD_idx008358,val,C=C(O[C@H]1C=CC=C(C(=O)[O-])[C@@H]1O)C(=O)[O-],MKISEFLHLALPEEQWLPTISGVLRQFAEEECYVYERPPCWYLGKGCQARLHINADGTQATFIDDAGEQKWAVDSIADCARRFMAHPQVKGRRVYGQVGFNFAAHARGIAFNAGEWPLLTLTVPREELIFEKGNVTVYADSADGCRRLCEWVKEASTTTQNAPLAVDTALNGEAYKQQVARAVAEIRRGEYVKVIVSRAIPLPSRIDMPATLLYGRQANTPVRSFMFRQEGREALGFSPELVMSVTGNKVVTEPLAGTRDRMGNPEHNKAKEAELLHDSKDVLEHILSVKEAIAELEAVCLPGSVVVEDLMSVRQRGSVQHLGSGVSGQLAENKDAWDAFTVLFPSIAASGIPKNAALNAIMQIEKTPRELYSGAILLLDDTRFDAALVLRSVFQDSQRCWIQAGAGIIAQSTPERELTETREKLASIAPYLMV,val_MD_idx008358,s-o-nitrophenyl-l-cysteine +val_WT_idx011209,val,O=[N+]([O-])c1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1,MSVAYNPQTKQFHLRAGKASYVMQLFRSGYLAHVYWGKAVRDVRGARAFPRLDRAFSPNPDPSDRTFSLDTLLQEYPAYGNTDFRAPAYQVQLENGSTVTDLRYKTHRIYKGKPRLNGLPATYVEHEQEAETLEIVLGDALIGLEVTLQYTAYEKWNVITRSARFENKGGERLKLLRALSMSVDFPTADYDWIHLPGAWGRERWIERRPLVTGVQAAESRRGASSHQQNPFIALVAKNADEHQGEVYGFSFVYSGNFLAQIEVDQFGTARVSMGINPFDFTWLLQPGESFQTPEVVMVYSDQGLNGMSQTYHELYRTRLARGAFRDRERPILINNWEATYFDFNEEKIVNIARTAAELGIELVVLDDGWFGERDDDRRSLGDWIVNRRKLPNGLDGLAKQVNELGLQFGLWVEPEMVSPNSELYRKHPDWCLHVPNRPRSEGRNQLVLDYSREDVCDYIIETISNVLASAPITYVKWDMNRHMTEIGSSALPPERQRETAHRYMLGLYRVMDEITSRFPHILFESCSGGGGRFDPGMLYYMPQTWTSDNTDAVSRLKIQYGTSLVYPISAMGAHVSAVPNHQVGRVASLKTRGHVAMSGNFGYELDITKLTETEKQMMKQQVAFYKDVRRLVQFGTFYRLLSPFEGNEAAWMFVSADRSEALVAYFRVLAEANAPLSYLRLKGLDSNQDYEIEGLGVYGGDELMYAGVALPYRSSDFISMMWRLKAVQQ,val_WT_idx011209,d-xylose +val_WT_idx014099,val,O=C([O-])/C=C/C(=O)[O-],MNKGENMNLEMWVQNISATFPWYAQLLRDKQADLSRLESLPLITEELLTQHYYHAENSFPGEHHSYLTSGTTSGKRKRIFYSDNDQRIYLQQRMDIIRDFCGEGHTRACADLGTGHAAATAGEIFQAMGCDVELIDFTRPIEQHIEVLNRFKPDIFFTMPMILDSLIATGKLDFQPKRIILLGDVASLNWQNKVADYFHIQPAQVLDLFGSIEIGSIAFYNHAQKRYQFDSYVRPEVVPVQSLYPGAKYGGDGGILLLTSFAREYFPAVRFVTNDLIEGFAQENVGGRTVYTYQRCLGRFAGEFKHGEKINLSDISDALANNLPYHKYDLADHEGGLVIRIAAKSIPTEVIEAIKHDLLARNPDIAQMISSGLVGDIRIQCVDAQEITGNVSKRRY,val_WT_idx014099,5-phospho-alpha-d-ribose 1-diphosphate +val_WT_idx001783,val,O=C(O)[C@H]1CCCN1,MKRHYEAVVIGGGIIGSAIAYYLAKENKNTALFESGTMGGRTTSAAAGMLGAHAECEERDAFFDFAMHSQRLYKGLGEELYALSGVDIRQHNGGMFKLAFSEEDVLQLRQMDDLDSVSWYSKEEVLEKEPYASGDIFGASFIQDDVHVEPYFVCKAYVKAAKMLGAEIFEHTPVLHVERDGEALFIKTPSGDVWANHVVVASGVWSGMFFKQLGLNNAFLPVKGECLSVWNDDIPLTKTLYHDHCYIVPRKSGRLVVGATMKPGDWSETPDLGGLESVMKKAKTMLPAIQNMKVDRFWAGLRPGTKDGKPYIGRHPEDSRILFAAGHFRNGILLAPATGALISDLIMNKEVNQDWLHAFRIDRKEAVQI,val_WT_idx001783,nadp+ +val_WT_idx000200,val,O=C(CO)CO,MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAQVVAVSRTREDLDSLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVATLQPFLEVTKEACDTSFNVNFRAVVQVSQIVARGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTPMGRANWSDPHKAKVMLDRIPLGKFAEVENVVDTILFLLSNRSSMTTGSALPVDGGFLAT,val_WT_idx000200,nad+ +val_WT_idx005237,val,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MKKPQVLILGRIKESLPEYVSFQTKFECIRYTASSVDQLIKDFSSSLRNIQAIYGNWGGLASFGGFKGKLLEAAPRSLKIIAICQVGYDEFDLAAMKERGIILTNVPTPLAFEAVADLVLYNTLMAFRNFKLYENNMSPTLNNTNLLRNSLVNGQFDQETGKCIVPPIVGCAFADSVCERENLSPRGHNAVIIGFGRIGKLAAQRLNAIGMNIHYVKRTQCSPEVEQELSFPVTYHKSIEEAGRIADLLVICCPGTPSTKHLINSDTLDKMEKQIRIINIGRGTVIDENALVCGLKSDKVAFAALDVFEEEPFIHPGLIGRQDVHLTPHIGSSTSELFNYTAKQAMQNISTALYNTNEEMNLVV,val_WT_idx005237,phosphonoacetate +val_WT_idx012631,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MAAGKNWVLTVTAQTPTNIAVIKYWGKRDEDLILPINDSISVTLDPDHLCTTTSVAVSPAFTHDRMWLNGKEVPLSGVRYQNCLKELRSLANDVEEEEKGIKISKKDWEKLHVHIVSYNNFPTAAGLASSAAGLACLVFSLAKLMNVKEDNSRLSAIARQGSGSACRSLYGGFVKWIMGKEENGSDSIAVQLADEKHWDDLVIIIVVVSSRQKETSSTSGMRETVETSALIQHRAKEVVPKRIIQMEEATKNRDFPAFSRLACADSNQFHAVCLDTLPPIFYMKDTSHRIISCVEKWNRFEGTPQVAYTFDAGPNAVLISHNRKTAAQLLQRLLFYFPPQSEADLNSYVIGDKSILQDAGIQDLKDIEALSPPPEIEDNIPSQKYRGDVSYFICTRPGRGPVVLSDESRSLINPETGLPK,val_WT_idx012631,serotonin +val_WT_idx007025,val,[Hg+2],MNKFKVNISGMTCTGCEKHVESALEKIGAKNIESSYRRGEAVFELPDDIEVESAIKAIDEANYQAGEIEEVSSLENVALINEDNYDLLIIGSGAAAFSSAIKAIEYGAKVGMIERGTVGGTCVNIGCVPSKTLLRAGEIIHLSKDNPFIGLQTSAGEVDLASLITQKDKLVSELRNQKYMDLIDEYNFDLIKGEAKFVDASTVEVNGAKLSAKRFLIATGASPSLPQISGLEKMDYLTSTTLLELKKIPKRLTVIGSGYIGMELGQLFHHLGSEITLMQRSERLLKEYDPEISESVEKALIEQGINLVKGATFERVEQSGEIKRVYVTVNGSREVIESDQLLVATGRKPNTDSLNLSAAGVETGKNNEILINDFGQTSNEKIYAAGDVTLGPQFVYVAAYEGGIITDNAIGGLNKKIDLSVVPAVTFTNPTVATVGLTEEQAKEKGYDVKTSVLPLDAVPRAIVNRETTGVFKLVADAETLKVLGVHIVSENAGDVIYAASLAVKFGLTVEDLTETLAPYLTMAEGLKLAALTFDKDIWKLSCCAG,val_WT_idx007025,laminarin +val_MD_idx005046,val,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CC(=O)O,MSTLCLPHVMFPQHKITQQQMVDHLENLHADHPRMALAKRMIANTEVNERHLVLPIDELAVHTGFTHRSIVYEREARQMSSAAARQAIENAGLQISDIRMVIVTSCTGFMMPSLTAHLINDLALPTSTVQLPIAQLGCVAGAAAINRANDFARLDARNHVLIVSLEFSSLCYQPDDTKLHAFISAALFGDAVSACVLRADDQAGGFKIKLTESYFLPKSEHYIKYDVKDTGFHFTLDKAVMNSIKDVAPVMERLNRESFEQNCAHNDFFIFHTGGRKILDELVMHLDLASNRVSQSRSSLSEAGNIASVVVFDVLKRQFDSNLNRGDIGLLAAFGPGFTAEMAVGEWTA,val_MD_idx005046,palmitoyl-coa +val_MD_idx002489,val,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPLQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNNSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP,val_MD_idx002489,methanol +val_MD_idx002599,val,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MKRLEGKVAIVTSSTRGIGRASAEALAKEGALVYLAARSEELANEVIADIKKQGGVAKFVYFNAREEETYTSMVEKVAEAEGRIDILVNNYGGTNVNLDKNLTAGDTDEFFRILKDNVQSVYLPAKAAIPHMEKVGGGSIVNISTIGSVVPDISRIAYCVSKSAINSLTQNIALQYARKNIRCNAVLPGLIGTAAALENMTDEFRDSFLGHVPLNRVGRPEDIANAVLYYASDDSGYVTGMIHEVAGGFALGTPQYSEYCPR,val_MD_idx002599,d-galactose +val_WT_idx005506,val,C=C[C@@]1(C)C=C2C(=O)C[C@@H]3C(C)(C)[C@H](O)CC[C@@]3(C)[C@@H]2CC1,MAGSSHVSADARKLVGKVAVITGGASGIGACTARLFVKHGARVVVADIQDELGASLVAELGPDASSYVHCDVTNEGDVAAAVDHAVATFGKLDVMFNNAGVTGPPCFRITESTKEDFERVLAVNLIGPFLGTKHAARVMAPARRGSIISTASLSSSVSGTASHAYTTSKRALVGFTENAAGELGRHGIRVNCVSPAAVATPLARAAMGMDMDDETIEAIMEKSANLKGVGLKVDDIAAAALFLASDDGRYVSGQNLRVDGGVSVVNSSFGFFRD,val_WT_idx005506,pyruvate +val_WT_idx008120,val,COc1ccc(C[C@@H]2c3cc(O)c(OC)cc3CCN2C)cc1O,MSTTMETTKISQQDDLWKNMELGQISDEEVRRLMKIGIEKRIKWGTKPTQQEQLAQLLDFNKSLRGMKMATEIDTLENHKIYETPESFNQIIGGKESAGLFTDETTTTMEEANTKMMDLYCERAGLKDGHTILDLGCGAGLLVLHLAKKYKKSKITGITNTSSHKEYILKQCKNLNLSNVEIILADVTKVDIESTFDRVFVIGLIEHMKNFELFLRKISKWMKDDGLLLLEHLCHKSFSDHWEPLSEDDWYAKNFFPSGTLVIPSATCLLYFQEDVTVIDHWILSGNNFARSNEVILKRIDGKIEEVKDIFMSFYGIGREEAVKLINWWRLLCITANELFKYNNGEEWLISQLLFKKKLMTCI,val_WT_idx008120,l-dopa +val_MD_idx004837,val,N=C(O)c1cccnc1,MESGFTSKDTYLSHFNPRDALEKYYKFGSRHSAESQILKHLLKNLFKIFCLDGVKGDLLIDIGSGPTIYQLLSACESFKEIVVTDYSDQNLQELEKWLKKEPEAFDWSPVVTYVCDLEGNRVKGPEKEEKLRQAVKQVLKCDVTQSQPLGAVPLPPADCVLSTLCLDAACPDLPTYCRALRNLGSLLKPGGFLVIMDALKSSYYMIGEQKFSSLPLGREAVEAAVKEAGYTIEWFEVISQSYSSTMANNEGLFSLVARKLSRPL,val_MD_idx004837,dump +val_WT_idx006777,val,CN(C)[C@@H]1C(=O)C(C(=N)O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12,MTMRIDTDKQMNLLSDKNVAIIGGGPVGLTMAKLLQQNGIDVSVYERDNDREARIFGGTLDLHKGSGQEAMKKAGLLQTYYDLALPMGVNIADEKGNILSTKNVKPENRFDNPEINRNDLRAILLNSLENDTVIWDRKLVMLEPGKKKWTLTFENKPSETADLVILANGGMSKVRKFVTDTEVEETGTFNIQADIHQPEINCPGFFQLCNGNRLMASHQGNLLFANPNNNGALHFGISFKTPDEWKNQTQVDFQNRNSVVDFLLKEFSDWDERYKELIHTTLSFVGLATRIFPLEKPWKSKRPLPITMIGDAAHLMPPFAGQGVNSGLVDALILSDNLADGKFNSIEEAVKNYEQQMFIYGKEAQEESTQNEIEMFKPDFTFQQLLNV,val_WT_idx006777,cytidine 3'-phosphate +val_WT_idx007396,val,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MAAILASTPSQLNSYCHFISSKLCPSFSLSLRQSNRKTIGYSPVSSRIRLRVFANSQSAPASVVTSEVASVPSEMKAWVYGEYGGVDVLKFDSSVSVPEVKEDQVLIKVVAAALNPVDGKRMLGKFKATDSPLPTVPGYDVAGVVVKVGSQVKELKEGDEVYGNINEKALDGPKQFGSLAEYTAVEEKLLAVKPKNIDFVQAAGLPLAIETAYEGLEKTNFSTGKSILVLNGAGGVGSLVIQLAKNVFGASKVAATASTGKLEFLKSLGVDLAIDYTKENIEDLPEKFDVVYDAIGQCDKAVKVVKKGGSVVALTGAVTPPGFRFVVTSDGAVLKKLNPYLESGKVKPIVDPKGPFSFSQVVEAFAYVESSRATGKVVIHPIP,val_WT_idx007396,penicillin g +val_WT_idx002856,val,[Mn+2],MNTLPEQYANTALPTLPGQPQNPCVWPRDELTVGGIKAHIDTFQRWLGDAFDNGISAEQLIEARTEFIDQLLQRLWIEAGFSQIADLALVAVGGYGRGELHPLSDVDLLILSRKKLPDDQAQKVGELLTLLWDVKLEVGHSVRTLEECMLEGLSDLTVATNLIESRLLIGDVALFLELQKHIFSEGFWPSDKFYAAKVEEQNQRHQRYHGTSYNLEPDIKSSPGGLRDIHTLQWVARRHFGATSLDEMVGFGFLTSAERAELNECLHILWRIRFALHLVVSRYDNRLLFDRQLSVAQRLNYSGEGNEPVERMMKDYFRVTRRVSELNQMLLQLFDEAILALPADEKPRPIDDEFQLRGTLIDLRDETLFMRQPEAILRMFYTMVHNSAITGIYSTTLRQLRHARRHLQQPLCNIPEARKLFLSILRHPGAVRRGLLPMHRHSVLGAYMPQWSHIVGQMQFDLFHAYTVDEHTIRVMLKLESFASEETRQRHPLCVDVWPRLPSTELIFIAALFHDIAKGRGGDHSILGAQDVVHFAELHGLNSRETQLVAWLVRQHLLMSVTAQRRDIQDPEVIKQFAEEVQTENRLRYLVCLTVADICATNETLWNSWKQSLLRELYFATEKQLRRGMQNTPDMRERVRHHQLQALALLRMDNIDEEALHQIWSRCRANYFVRHSPNQLAWHARHLLQHDLSKPLVLLSPQATRGGTEIFIWSPDRPYLFAAVCAELDRRNLSVHDAQIFTTRDGMAMDTFIVLEPDGNPLSADRHEVIRFGLEQVLTQSSWQPPQPRRQPAKLRHFTVETEVTFLPTHTDRKSFLELIALDQPGLLARVGKIFADLGISLHGARITTIGERVEDLFIIATADRRALNNELQQEVHQRLTEALNPNDKG,val_WT_idx002856,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +val_WT_idx003187,val,COc1ccc2c(c1)O[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N2O,MALLAAATLNPTTHLSLRSRAGRNSENLWLRSAASSQKSKGRFCNLTIRAGTPSKPAEPIGPVFTKLKPWQIPKRDWFDKDFLFGASTSAYQIEGAWNEDGKGPSTWDHFCHTYPERISDRTNGDVAANSYHLYEEDVKALKDMGMKVYRFSIAWSRILPDGTGKVNQAGIDYYNKLINSLIDNDIVPYVTIWHWDTPQALEDKYGGFLNRKIVDDYKQFAEVCFKNFGDRVKNWFTFNEPHTYCCFSYGEGIHAPGRCSPGMDCAVPKGDSLREPYTAGHHILLAHAEAVELFKACYNKHGDSKIGMAFDVMGYEPFQDSFLDDQARERSIDYNLGWFLEPVVRGDYPFSMRSLIGDRLPKFTKEEQEKLASSCDIMGLNYYTSRFSKHIDISSDFTPKLNTDDAYASSETKGSDGNDIGPITGTYWIYMYPKGLTDLLLIMKEKYGNPPIFITENGIADVDSDPTMTDPLDDWKRLDYLQRHISAVKDAIDQGADVRGHFTWGLIDNFEWSLGYSSRFGLVYIDKKDGNKRKLKKSAKWFAKFNSVPKRLLKTTNNNATVTVTSVSV,val_WT_idx003187,nitrite +val_MD_idx006250,val,O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAAIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,val_MD_idx006250,gtp +val_MD_idx004625,val,NCCC(=O)c1ccccc1N,MENQEKASIAGHMFDVVVIGGGISGLSAAKLLTEYGVSVLVLEARDRVGGRTYTIRNEHVDYVDVGGAYVGPTQNRILRLSKELGIETYKVNVSERLVQYVKGKTYPFRGAFPPVWNPIAYLDYNNLWRTIDNMGKEIPTDAPWEAQHADKWDKMTMKELIDKICWTKTARRFAYLFVNINVTSEPHEVSALWFLWYVKQCGGTTRIFSVTNGGQERKFVGGSGQVSERIMDLLGDQVKLNHPVTHVDQSSDNIIIETLNHEHYECKYVINAIPPTLTAKIHFRPELPAERNQLIQRLPMGAVIKCMMYYKEAFWKKKDYCGCMIIEDEDAPISITLDDTKPDGSLPAIMGFILARKADRLAKLHKEIRKKKIAELYAKVLGSQEALHPVHYEEKNWCEEQYSGGCYTAYFPPGIMTQYGRVIRQPVGRIFFAGTETATKWSGYMEGAVEAGERAAREVLNGLGKVTEKDIWVQEPESKDVPAVEITHTFWERNLPSVSGLLKIIGFSTSVTALGFVLYKYKLLPRS,val_MD_idx004625,hydroquinone +val_MD_idx001823,val,O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c([N+](=O)[O-])c1,MAQLTLEEKAGLCSGESFWRTKAIDRLGIPSIMMTDGPHGLRKQAGEADHLGLNESIPATCFPTAAGLASSWDRELVRKVGEALGKESQAENVSILLGPGANIKRSPLCGRNFEYFSEDPYLTGELAAAHIAGVQSQGVGTSLKHFAVNNQEHRRMTTDAVVDERTLREIYLTGFEIAVKKSQPWTVMSAYNRMNGTYCSENETLLTRILKEEWGHEGIVVSGWGAVNEAAASVAAGMELEMPSSHGIGQRKIVAAVESGELSVEALDRAVTRLLTVIFKAVDSRKTDATYDKEAHHLLAREIARESMVLLKNEGNLLPLAKTGKLAIIGAMAEQVRYQGGGSSHIKPTKLDSIRDEIEKSARSAEIRYSKGYLLESDESDESLLNEAKQAAADSDVAVLFVGLPDRYESEGYDRTHLNLPANHIELIERIASVQPNVVVILSNGSPVVMPWLGHAKAVLEAYLGGQAAGGAIADLLFGDANPSGKLAETFPHSLKHNPSHPFYPGEGDRTEYREGIFVGYRYFDAKDIEPLFPFGHGLSYTAFSYSGLKLDKSEMTDRDIVQVRVNVKNTGGRFGKETVQLYVHSRNSSVIRPEKELKGFAKVSLNPEEEQTVTFALDKRSFAYYNAELKEWHAETGEYEILIGSSSRDIALRTALTVQSTTEIVPTFHRNTTLGELMENPATLPILAHLQSMAPQQQAQSDSVSPDMMMAMMRYMPLRALLPFTGGAMTEETLGMLLEQFNQAVRGEKNQPHASEGSSAAFNEYSTLGDLLAHEAAVAVLEKHLPGISTNPMISMGKGLTLKQLAGIPQANIPEELISTIVTDLSVVRG,val_MD_idx001823,oxaloacetate +val_WT_idx002130,val,N=C(O)OP(=O)(O)O,MENLLSVKDLSKQQILDLLALAKAVKANPAEYSQALAGKSIVTIYEKPSLRTRVTFDIGIHKLGGHAVYLDAQNGAIGERETVKDFAANISRWADAIVARVVSHKTLEGLVEHGSVPVVNSLCDLYHPCQALADFLTISEHYEDVSKVKLAYVGEGNNVTHSLMLTGAILGAEVTAVCPRGSSPDAQIVKQAMALAEISGGKINVTDNLDDIVDYDVIYGDTWVSMGDDTPLAQVKEKYMPYQINKALLMRTGIKHVLHCQPAHRELEITSEVMDGEHSLIFDQAENRMHAQNAVLLTLLK,val_WT_idx002130,mn2+ +val_MD_idx007541,val,N#Cc1ccccc1,MVEYTNTFKVAAVQAQPVWFDAAKTVDKTVSIIAEAARNGCELVAFPEVFIPGYPYHIWVDSPLAGMAKFAVRYHENSLTMDSPHVQRLLDAARDHNIAVVVGISERDGGSLYMTQLIIDADGQLVARHRKLKPTHVERSVYGEGNGSDISVYDMPFARLGALNCWEHFQTLTKYAMYSMHEQVHVASWPGMSLYQPEVPAFGVDAQLTATRMYALEGQTFVVCTTQVVTPEAHEFFCENEEQRKLIGRGGGFARIIGPDGRDLATPLAEDEEGILYADIDLSAITLAKQAADPVGHYSRPDVLSLNFNQRRTTPVNTPLSTIHATHTFVPQFGALDGVRELNGADEQRALPSTHSDETDRATASI,val_MD_idx007541,ceftazidime +val_WT_idx013668,val,O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O,VIQTVSTKPFDDQKPGTSGLRKKVRIFQQAHYAENFVQSVFDSLEGYEGQTLVVGGDGRYLNREVIQIVLKMAAANGFGRVLVGKGGILSTPAASHLIRSSGAFGGLVLSASHNPGGPDEDFGIKYNVSNGGPAPEKVTDAIHARTLAIQSYRILAAPDVDIDAIGTSRLGGMTVEVVDPVTGYADLMETLFDFAAIRAMIAGRFALSFDSMSAVTGYAVEIFERRLGAPAGTVRNATPLPDFGHHHPDPNLVHAKELYDRMMAADAPDFGAASDGDGDRNLIIGKHCYVTPSDSLAVLAANAHLAPGYAKGLKGIARSMPTSGAADRVAEKLGIPLYETPTGWKFFGNLLDAGMATICGEESAGTGSDHVREKDGIWAVLLWLNILAVRRQSVAQIMADHWATYGRNYYARHDYEGIAKDRADALMAALRGKIRDLPGFATILGTVVQADDFAYTDPTDASTSSAQGVRILFDDGSRIVFRLSGTGTEGATLRVYLERFLGPDGKLDMETGAALFRVIESAERIADIEAFTGMNAPSVIT,val_WT_idx013668,acetyl-coa +val_WT_idx000734,val,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MLSRLRVVSTTCTLACRHLHIKEKGKPLMLNPRTNKGMAFTLQERQMLGLQGLLPPKIETQDIQALRFHRNLKKMTSPLEKYIYIMGIQERNEKLFYRILQDDIESLMPIVYTPTVGLACSQYGHIFRRPKGLFISISDRGHVRSIVDNWPENHVKAVVVTDGERILGLGDLGVYGMGIPVGKLCLYTACAGIRPDRCLPVCIDVGTDNIALLKDPFYMGLYQKRDRTQQYDDLIDEFMKAITDRYGRNTLIQFEDFGNHNAFRFLRKYREKYCTFNDDIQGTAAVALAGLLAAQKVISKPISEHKILFLGAGEAALGIANLIVMSMVENGLSEQEAQKKIWMFDKYGLLVKGRKAKIDSYQEPFTHSAPESIPDTFEDAVNILKPSTIIGVAGAGRLFTPDVIRAMASINERPVIFALSNPTAQAECTAEEAYTLTEGRCLFASGSPFGPVKLTDGRVFTPGQGNNVYIFPGVALAVILCNTRHISDSVFLEAAKALTSQLTDEELAQGRLYPPLANIQEVSINIAIKVTEYLYANKMAFRYPEPEDKAKYVKERTWRSEYDSLLPDVYEWPESASSPPVITE,val_WT_idx000734,nad+ +val_WT_idx006111,val,OC[C@H](O)c1ccccc1,MSDITVTNWAGNITYTAKELLRPHSLDALRALVADSARVRVLGSGHSFNEIAEPGDGGVLLSLAGLPSVVDVDTAARTVRVGGGVRYAELARVVHARGLALPNMASLPHISVAGSVATGTHGSGVGNGSLASVVREVELVTADGSTVVIARGDERFGGAVTSLGALGVVTSLTLDLEPAYEMEQHVFTELPLAGLDPATFETVMAAAYSVSLFTDWRAPGFRQVWLKRRTDRPLDGFPYAAPAAEKMHPVPGMPAVNCTEQFGVPGPWHERLPHFRAEFTPSSGAELQSEYLMPREHALAALHAMDAIRETLAPVLQTCEIRTVAADAQWLSPAYGRDTVAAHFTWVEDTAAVLPVVRRLEEALVPFAARPHWGKVFTVPAGELRALYPRLADFGALAGALDPAGKFTNAFVRGVLAG,val_WT_idx006111,glycerate 3-phosphate +val_MD_idx004738,val,[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+3],STPAITLENPDIKYPLRLIDKEVVNHDTRRFRFALPSPEHILGLPVGQYIYLSARIDGNLVIRPYTPVSSDDDKGFVDLVIKVYFKDTHPKFPAGGKMSQYLESMKIGDTIEFRGPNGLLVYQGKGKFAIRPDKKSSPVIKTVKSVGMIAGGTGITPMLQVIRAIMKDPDDHTVCHLLFANQTEKDILLRPELEELRNEHSARFKLWYTVDRAPEAWDYSQGFVNEEMIRDHLPPPEEEPLVLMCGPPPMIQYACLPNLERVGHPKERCFAF,val_MD_idx004738,choline phosphate +val_WT_idx002824,val,Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)c(=O)nc1O,MKGIILSGGSGTRLYPLTKVVSKQLLPVYDKPMVYYPLSVLMLAGIKDILIISTPEDTPRFEQLLGGGSELGISLSYAVQSSPDGLAQAFIIGEEFIGDDNVALVLGDNIFYGHGFTELLQRAANRKSGATIFGYNVKDPQRFGVVEFDEKGKVISIEEKPEEPKSSYAVTGLYFYDNRVVDIAKNITPSARGELEITDVNKAYLELGELHVELLGRGFAWLDTGTHESLLQASQFIETIEKRQSLKVACLEEIAYRMGYISREQLIKLAEPLMKNEYGQYLMNLAHRSKDLVTVE,val_WT_idx002824,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +val_WT_idx011980,val,CC(C)(O/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12)c1csc(=N)[nH]1)C(=O)[O-],PNIMHPVAKLSTALAAALMLSGCMPGEIRPTIGQQMETGDQRFGDLVFRQLAPNVWQHTSYLDMPGFGAVASNGLIVRDGGRVLVVDTAWTDDQTAQILNWIKQEINLPVALAVVTHAHQDKMGGMDALHAAGIATYANALSNQLAPQEGMVAAQHSLTFAANGWVEPATAPNFGPLKVFYPGPGHTSDNITVGIDGTDIAFGGCLIKDSKAKSLGNLGDADTEHYAASVRAFGAAFPKASMIVMSHSAPDSRAAITHTARMAD,val_WT_idx011980,nadp+ +val_WT_idx012324,val,Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(O)nc1=N,MSVAGGEIRGDTGGEDTAAPGRFSFSPEPTLEDIRRLHAEFAAERDWEQFHQPRNLLLALVGEVGELAELFQWKTDGEPGPQGWSPRERAALQEELSDVLIYLVALAARCRVDLPLAVLSKMDINRRRYPAHLARSSSRKYTELPHGAISEDQAVGPADIPCDSTGQTST,val_WT_idx012324,biliverdin +val_MD_idx001724,val,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccc(O)cc1,MARSITMQQRIEFGDCDPAGIVWFPNYHRWLDAASRNYFIKCGLPPWRQTVVERGIVGTPIVSCNASFVCTASYDDVLTIETCIKEWARKSFVQRHSVSRTTPGGDVQLVMRADEIRVFAMNDGERLRAIEVPADYIELCS,val_MD_idx001724,l-serine +val_MD_idx009153,val,CC(=O)[O-],MQFEPLFNPKSVAVIGASDRKESVGYAVMNNMIKGGYKGNLYPVGRKPELFGKKCYAKIGQIEEKVDLAVIAIPAKFVPGVCIECGEAGVKGLIIITAGFAEAGEEGKKMCIEIQATCQKYNMRMIGPNCLGIINPRDGVNASFASVMPEAGGVAFISQSGALCTAILDWAANQHVGFSYFVSIGSSIDTDYADLFEFFAKDPKVTSILMYIESIKDAKKFVLRAREFAADKPIILLKAGKSSEGAAAAMSHTGSLAGNDAVYDAVFDRCGCIRVDSICDLWDCAHVLATQNIPQNNRLCIITNAGGPGVISTDRLVSVHGHLAKLSESTMNELNAFLSPFWSHSNPVDVLGDATAGVYQKTLDIVIKDPQIDGVVVVLTPQAMTDPVAVAKSLVEHGPYQKPVLASWMGQSEVEAGVKILEEGKIPNFETPERAVTAFGYIMRHPDIAAKLKEIPKYLDVQVDYEGAKKLIADVVADGRTTFTEYEGKMMFSKYGIPIKGMAKASTEDEAVAEAMKIGTPVVMKILSPDIMDKTDVGGVKVKLTTEEEIRKAYRDIMTSVKEKKPEARIHGVLLEKMVGFKYECIIGCKKDPLFGPVIVFGMGGVTVELYKDTNIALPPIGLQEADRLIDGTKISKLLRGYRGMPACDVEGLKKILVQFSKMIMDFPEISEVDINPLAVSYEEFLVLDAKIVLDKNMIGKEVPKYSHLVIQP,val_MD_idx009153,beta-d-glucose 1-phosphate +val_WT_idx012150,val,CCN1CCN(C(O)=N[C@@H](C(O)=N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O,MRYFRLCIISLLATLPLAVHASPQPLEQIKLSESQLSGSVGMIEMDLASGRTLTAWRADERFPMMSTFKVVLCGAVLARVDAGDEQLERKIHYRQQDLVDYSPVSEKHLADGMTVGELCAAAITMSDNSAANLLLATVGGPAGLTAFLRQIGDNVTRLDRWETELNEALPGDARDTTTPASMAATLRKLLTSQRLSARSQRQLLQWMVDDRVAGPLIRSVLPAGWFIADKTGAGERGARGIVALLGPNNKAERIVVIYLRDTPASMAERNQQIAGIGAALIEHWQR,val_WT_idx012150,caffeoyl-coa +val_WT_idx008157,val,N#C[S-],MAHRVRDRFQASTETSPWELLWKDGLTPWDIGRPTPLLCKELERFSLVGSKRTLHTLVPGCGAGYDLATLAAHHGQLLDLGKIDSASVTGLDLSENALQSARRNIAPLISSNLSDKLCLNLICGDFFNANTWKVVHSVESDHSKIAAVLSGSPVFDFIFDYTFFCALSPSMRNAWGRQTSLLLDPETGQLLTLIFPITPEEDAEKGPPYPVSVADYRKALEPNNLVIRTGPYESEETIRQRKGIEQVCWWNT,val_WT_idx008157,"d-ribulose 1,5-bisphosphate" +val_MD_idx007428,val,CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O,MRYFRLCIISLLATLPLAVHASPQPLEQIKLSESQLSGSVGMIEMDLASGRTLTAWRADERFPMMSTFKVVLCGAVLARVDAGDEQLERKIHYRQQDLVDYSPVSEKHLADGMTVGELCAAAITMSDNSAANLLLATVGGPAGLTAFLRQIGDNVTRLDRWETALNEALPGDARDTTTPASMAATLRKLLTSQRLSARSQRQLLQWMVDDRVAGPLIRSVLPAGWFIADKTGAGERGARGIVALLGPNNKAERIVVIYLRDTPASMAERNQQIAGIGAALIEHWQR,val_MD_idx007428,oxacillin +val_WT_idx009188,val,C=C(C)CCOP(=O)(O)OP(=O)(O)O,MSSLVLQCWKLSSPSLILQQNTSISMGAFKGIHKLQIPNSPLTVSARGLNKISCSLSLQTEKLCYEDNDNDLDEELMPKHIALIMDGNRRWAKDKGLDVSEGHKHLFPKLKEICDISSKLGIQVITAFAFSTENWKRAKGEVDFLMQMFEELYDEFSRSGVRVSIIGCKPDLPVTLQKCIALTEETTKGNKGLHLVIALNYGGYYDILQATKSIVNKAMNGLLDVEDINKNLFDQELESKCPNPDLLIRTGGNQRVSNFLLWQLAYTEFYFTNTLFPDFGEEDLKEAIMNFQQRHRRFGGHTY,val_WT_idx009188,"cis,cis-muconate" +val_WT_idx008836,val,O=C(CCc1ccccc1)c1c(O)cc(O)cc1O,MPSSGDAAGRRPHVVLIPSAGMGHLVPFGRLAVALSSGHGCDVSLVTVLPTVSTAESKHLDALFDAFPAVRRLDFELAPFDASEFPGADPFFLRFEAMRRSAPLLGPLLTGAGASALATDIALTSVVIPVAKEQGLPCHILFTASAAMLSLCAYFPTYLDANAGGGGGVGDVDIPGVYRIPKASIPQALHDPNHLFTRQFVANGRSLTSAAGILVNTFDALEPEAVAALQQGKVASGFPPVFAVGPLLPASNQAKDPQANYMEWLDAQPARSVVYVSFGSRKAISREQLRELAAGLEGSGHRFLWVVKSTVVDRDDAAELGELLDEGFLERVEKRGLVTKAWVDQEEVLKHESVALFVSHCGWNSVTEAAASGVPVLALPRFGDQRVNSGVVARAGLGVWADTWSWEGEAGVIGAEEISEKVKAAMADEALRMKAASLAEAAAKAVAGGGSSHRCLAEFARLCQGGTCRTN,val_WT_idx008836,sinefungin +val_WT_idx001182,val,CC(O)=N[C@@H](Cc1c[nH]c2ccccc12)C(=N)O,MHSPSSTSFTWILITLGCLAFYASLSDAQLTPTFYDTSCPNVSNIVRDIIINELRSDPRITASILRLHFHDCFVNGCDASILLDNTTSFLTEKDALGNANSARGFPTVDRIKAAVERACPRTVSCADVLTIAAQQSVNLAGGPSWRVPLGRRDSLQAFLDLANANLPAPFFTLPQLKDAFAKVGLDRPSDLVALSGGHTFGKNQCRFIMDRLYNFSNTGLPDPTLNTTYLQTLRQQCPLNGNQSVLVDFDLRTPTVFDNKYYVNLKEQKGLIQSDQELFSSPNATDTIPLVRSFADGTQKFFNAFVEAMNRMGNITPLTGTQGEIRLNCRVVNSNSLLHDIVEVVDFVSSM,val_WT_idx001182,cinnamyl alcohol +val_MD_idx000911,val,O=C(O)/C=C/c1ccc(O)c(O)c1,MGSTGNAEIQIIPTHSSDEEANLFAMQLASAAVLPMALKAAIELDVLEIMAKSVPPSGYISPAEIAAQLPTTNPEAPVMLDRVLRLLASYSVVTYTLRELPSGKVERLYGLAPVCKFLTKNEDGVSLAPLCLMNQDKVLLEPWFYLKDAILEGGIPFNKAYGMTAFDYHGTDHRFNKVFNKGMSSNSTITMKKILEMYNGFEGLTTIVDVGGGTGAVASMIVAKYPSINAINFDLPHVIQDAPAFSGVEHLGGDMFDGVPKGDAIFIKWICHDWSDEHCLKLLKNCYAALPDHGKVIVAEYILPPSPDPSIATKVVIHTDALMLAYNPGGKERTEKEFQALAMASGFRGFKVASCAFNTYVMEFLKTA,val_MD_idx000911,nadph +val_WT_idx005310,val,CC1=C(/C=C/C(C)O)C(C)(C)CCC1,MSSRQPFVRLNDGHCIPALGFGTYKPIEVPKSKSLEAANLAIGVGYRHIDTAYAYQIEEEIGQAIQSNIKAGIVKREDMFITTKLWCTCFQPELVRPSLEKSLKKLQLEHVDLFIMHYPVPMKAGDNDFPLDEQGKLLLDTVDFCATWEALEKCKDAGLVKSIGVSNFNHRQLERILNKPGLKYKPVCNQVECHVYNNQSKLLDYCKSKDIVLVAFGALGTQRYKEWVDQDSPVLLNDPVLCGVAKKNKRSPALIALRYLVQRGVVPLAQSFYESEMKENLQVFEFQLSPEDMKILDGLNKNFRYLPAQFFADHPEYPFSEEY,val_WT_idx005310,"1-chloro-2,4-dinitrobenzene" +val_WT_idx007680,val,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)CCC[C@@H](N)C(=O)O)[C@H]2SC1,MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL,val_WT_idx007680,azlocillin +val_WT_idx013293,val,N[C@@H](CSCSC[C@H](N)C(=O)O)C(=O)O,MPIKRLDTVVVNTGSQNDQHSASVPPVYLSTTFKVDLNNEDAQNYDYSRSGNPTRSVLQHQIGKLYRVPQENVLAVSSGMTTLDVILRGLVLLNGTDNHTPTIIAGDDLYGGTQRLLNFFKQQSHAVSVHVDTSDFEKFKTVFQSLDKVDCVLLESPTNPLCKVVDIPRILRFVKCISPDTTVVVDNTMMSGLNCNPLQLNPGCDVVYESATKYLNGHHDLMGGVIISKTPEIASKLYFVINSTGAGLSPMDSWLLVRGLKTLGVRLYQQQRNAMILAHWLENSCGFKPTRTNKATKTRFVGLRSNPDFKLHKSFNNGPGAVLSFETGSFEHSKRLVSSKKLSIWAVTVSFGCVNSLLSMPCKMSHASIDPELRKERDFPEDLVRLCCGIENIVDLKKDLLAAMVDADIIEVRENGKYLFNKLNKNLAVNTTIDDLHKPLSIYEEFYNQDLIRKDSELNIKSSKL,val_WT_idx013293,2-methylbutyryl-coa +val_MD_idx004432,val,CCC[C@H](N)C(=O)O,MELFKYMETYDYEQVLFCQDKESGLKAIIAIHDTTLGPALGGTRMWMYNSEEEALEDALRLARGMTYKNAAAGLNLGGGKTVIIGDPRKDKNEAMFRAFGRFIQGLNGRYITAEDVGTTVADMDIIYQETDYVTGISPEFGSSGNPSPATAYGVYRGMKAAAKEAFGSDSLEGKVVAVQGVGNVAYHLCRHLHEEGAKLIVTDINKEVVARAVEEFGAKAVDPNDIYGVECDIFAPCALGGIINDQTIPQLKAKVIAGSADNQLKEPRHGDIIHEMGIVYAPDYVINAGGLINVADELYGYNRERAMKKIEQIYDNIEKVFAIAKRDNIPTYVAADRMAEERIETMRKARSPFLQNGHHILSRRRAR,val_MD_idx004432,d-alanine +val_WT_idx012208,val,N=c1nc(O)c2nc(C(=O)O)cnc2[nH]1,MTTYDTQPSTLIRNAAAIMTGGRGTADDPSRVPGPDIRIVGDTIDAIGALAPRPGETIVDATDCVIYPAWVNTHHHLFQSLLKGEPAGLDATLTPWLAATPYRFRALFDERRFRLAARIGLIELARSGCATVADHNYVYYPGMPFDSSAILFEEAEKLGLRFVLLRGGATQTRQLEADLPTALRPETLDAYVADIERLAARYHDASPRAMRRVVMAPTTVLYSISPREMRETAAVARRLGLRMHSHLSETVGYQDSAYSMYGKSPVAFCGEHDWLGSDVWYAHLVKVDADEIALLAQTGTGVAHCPQSNGRLGSGICPVREMADAGVPVSIGVDGAASNEAADMISEVHMTWLAQRARLGMLAQPAYRGGSFEGGAGAASIAEVIHWGTAGGARVMGLDEVGKVAVGYAADIAVYRLDDPRYFGLHDPAIGPVASGGRPSVMALFSAGKRVVVDDLIEGVDIKELGGEARRVVRELLREVVV,val_WT_idx012208,2-hydroxymuconate-6-semialdehyde +val_WT_idx000356,val,CCCCCC(=O)/C=C/C=O,MSSGIHVALVTGGNKGIGLAIVRDLCRLFSGDVVLTARDVTRGQAAVQQLQAEGLSPRFHQLDIDDLQSIRALRDFLRKEYGGLDVLVNNAGIAFKVADPTPFHIQAEVTMKTNFFGTRDVCTELLPLIKPQGRVVNVSSIMSVRALKSCSPELQQKFRSETITEEELVGLMNKFVEDTKKGVHQKEGWPSSAYGVTKIGVTVLSRIHARKLSEQRKGDKILLNACCPGWVRTDMAGPKATKSPEEGAETPVYLALLPPDAEGPHGQFVSEKRVEQW,val_WT_idx000356,nad+ +val_WT_idx006015,val,OC[C@@H](O)C(O)[C@@H](O)CO,MAAQVEEQVLNLRAQADHNPSFVLKKPLELGFEERPVPVITDPRDVKIQVKKTGICGSDVHFWQHGRIGDYVVEKPMVLGHESSGVVVEVGSEVTSLKVGDRVAMEPGVPDRRSKEYKMGRYHLCPHVRFAACPPTDGTLCKYYTLPEDFCVKLPENVDFEEGALVEPLSVAVHTARLLGIYPGSKVVVFGAGPIGQLCIGVCKAFGASIIGAVDLFEQKLETAKEFGASHTYVPQKGDSHDETAHKILELLPNKQAPDVVIDASGAEQSINAGIELLERGGTFGQVAMGRTDYIQFAVSRMAMKEIRFQGVFRYTYGDYELATQLIGDGKIPVKKLVTHRRPFEKAEEAYELVKSGVAVKCIIDGPE,val_WT_idx006015,atp +val_WT_idx005193,val,CCCCCCC/C=C/C=O,MATFVELSTKAKMPIVGLGTWKSPLGKVKEAVKVAIDAGYRHIDCAYVYQNEHEVGEAIQEKIQEKAVKREDLFIVSKLWPTFFERPLVRKAFEKTLKDLKLSYLDVYLIHWPQGFKSGDDLFPKDDKGNAIGGKATFLDAWEAMEELVDEGLVKALGVSNFSHFQIEKLLNKPGLKYKPVTNQVECHPYLTQEKLIQYCHSKGITVTAYSPLGSPDRPWAKPEDPSLLEDPKIKEIAAKHKKTAAQVLIRFHIQRNVIVIPKSVTPARIVENIQVFDFKLSDEEMATILSFNRNWRACNVLQSSHLEDYPFNAEY,val_WT_idx005193,"cyanidin 3,7-di-o-beta-d-glucoside" +val_WT_idx003273,val,OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,YDASSEDYNVFDDAKTYYASEERHQNRFGSRTRTYSQNSLMKQFERNGLREPYRRGSHDESSLPQGRRFLIQVDPTLESLQAQEDTDGNMQITIEDEGPKVLSLRTAASAGHNRFEVRGTYMLSNLLQELTLAKEYGRKQIVLDEGRLNENPVDRLSRLIRDHFWDGLTRRIDASSIEIAARDPKDWTDDPRPRIYVPAGVPEQYEYYKQVAEERPEIRLDVQQLPEKITPELIRDMNEKPGLLAVETEQVVDPETGRKTLQGLPFVVPGGRFNELYGWDSYMESLGLLVNDRVDLAKSMVLNFCFCIEHYGKILNATRSYYLGRSQPPFLTDMALRVYEKIKHEPDAKEFLRRSILAAIKEYHSVWTCEPRLDPVTGLSRYRPEGLGVPPETEAGHFVHILEPYVKKHNMEFKEFVRAYNYGEIKEPELDDYFMHDRAVRESGHDTTYRFEGICADLATIDLNSLLFKYETDIARTIRNVFDDKLVIPGEFCDRTPYQPGEVLASAAWDRRAKRRKLTVDKLMWDEEQGVFFDYDTAKRERCNYESSTTFWALWAGIATPKQAADMVRKGLPRFEAYGGLLAGTEKSRGDIGLERPNRQWDYPYGWAPQQMLAWTGLLRYSFTEEAERLAYKWLFMITKAFVDFNGVVVEKYDVTRPADPHRVDAEYGNQGLDFKGVAKEGFGWVNASYVYGLQIVNAHMRRALGTLTPS,val_WT_idx003273,linoleate +val_WT_idx006096,val,CCCC(O)C(=O)[O-],MNNNDIEYNAPSEIKYIDVVNTYDLEEEASKVVPHGGFNYIAGASGDEWTKRANDRAWKHKLLYPRLAQDVEAPDTSTEILGHKIKAPFIMAPIAAHGLAHTTKEAGTARAVSEFGTIMSISAYSGATFEEISEGLNGGPRWFQIYMAKDDQQNRDILDEAKSDGATAIILTADSTVSGNRDRDVKNKFVYPFGMPIVQRYLRGTAEGMSLNNIYGASKQKISPRDIEEIAGHSGLPVFVKGIQHPEDADMAIKRGASGIWVSNHGARQLYEAPGSFDTLPAIAERVNKRVPIVFDSGVRRGEHVAKALASGADVVALGRPVLFGLALGGWQGAYSVLDYFQKDLTRVMQLTGSQNVEDLKGLDLFDNPYGYEY,val_WT_idx006096,atp +val_WT_idx001553,val,O=CCCC(=O)C(=O)[O-],MSVITEQNTYLNFINGEWVKSQSGDMVKVENPADVNDIVGYVQNSTAEDVERAVTAANEAKTAWRKLTGAERGQYLYKTADIMEQRLEEIAACATREMGKTLPEAKGETARGIAILRYYAGEGMRKTGDVIPSTDKDALMFTTRVPLGVVGVISPWNFPVAIPIWKMAPALVYGNTVVIKPATETAVTCAKIIACFEEAGLPAGVINLVTGPGSVVGQGLAEHDGVNAVTFTGSNQVGKIIGQAALARGAKYQLEMGGKNPVIVADDADLEAAAEAVITGAFRSTGQKCTATSRVIVQSGIYERFKEKLLQRTKDITIGDSLKEDVWMGPIASKNQLDNCLSYIEKGKQEGASLLIGGEKLENGKYQNGYYVQPAIFDNVTSEMTIAQEEIFGPVIALIKVDSIEEALNIANDVKFGLSASIFTENIGRMLSFIDEIDAGLVRINAESAGVELQAPFGGMKQSSSHSREQGEAAKDFFTAIKTVFVKP,val_WT_idx001553,nadp+ +val_WT_idx004934,val,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MNVDALTGGFDRRDWQEQTATDNPVRFAMIGVGWWTTEQAMPAVDAGDLCETTVLVSSDREKAADVAADSETVEHAITYEEFHDGAASDAYDAVYIVTPNALHLPYVETAAELDKAILCEKPMEATIERAERMVEVCDEHDATLMIAYRMHTEPAVRRAKDLIDEGYIGEPLFVHGNMTEPILELVPDPDQWRLDGELSGGCAVMDIGIYPLNTSRFLLDADPVAVRGTVASVQEEFADVPDEHGAFQLDFPGHVYAVCTASQNAHLDSHISVLGTEGKVRVEPAFYPWDDRALQLSHEGTTVEIDFEQIDQMEEEFEYFAHCLLTDTEPYADGEHGLVDINTIKSVYEASETESTVRLD,val_WT_idx004934,carbamoyl phosphate +val_WT_idx005791,val,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MAGYLRAVSSLCRASGSARTWAPAALTVPSWPEQPRRHYAEKRIKVEKPVVEMDGDEMTRIIWQFIKEKLILPHVDVQLKYFDLGLPNRDQTNDQVTIDSALATQKYSVAVKCATITPDEARVEEFKLKKMWKSPNGTIRNILGGTVFREPIICKNIPRLVPGWTKPITIGRHAHGDQYKATDFVVDRAGTFKLVFTPKDGSSAKEWEVYNFPAGGVGMGMYNTDESISGFAHSCFQYSIQKKWPLYLSTKNTILKAYDGRFKDIFQEIFDKHYKTDFDKNKIWYEHRLIDDMVAQVLKSSGGFVWACKNYDGDVQSDILAQGFGSLGLMTSVLVCPDGKTIEAEAAHGTVTRHYREHQKGRPTSTNPIASIFAWTRGLEHRGKLDGNQDLIRFAQTLEKVCVQTVESGAMTKDLAGCIHGLSNVKLNEHFLNTTDFLDTIKSNLDRALGKQ,val_WT_idx005791,adp +val_MD_idx004417,val,CC(C)C(=O)C(=O)O,MTLEIFEYLEKYDYEQVVFCQDKESGLKAIIAIHDTTLGPALGGTRMWTYDSEEAAIEDALRLAKGMTYKNAAAGLNLGGAKTVIIGDPRKDKSEAMFRALGRYIQGLNGRYITAVDVGTTVDDMDIIHEETDFVTGISPSFGSSGNPSPVTAYGVYRGMKAAAKEAFGTDNLEGKVIAVQGVGNVAYHLCKHLHAEGAKLIVTDINKEAVQRAVEEFGASAVEPNEIYGVECDIYAPCALGATVNDETIPQLKAKVIAGSANNQLKEDRHGDIIHEMGIVYAPDYVINAGGVINVADELYGYNRERALKRVESIYDTIAKVIEISKRDGIATYVAADRLAEERIASLKNSRSTYLRNGHDIISRR,val_MD_idx004417,o2 +val_WT_idx006071,val,[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+3],MFLDTTPFRADEPYDVFIAGSGPIGATFAKLCVDANLRVCMVEIGAADSFTSKPMKGDPNAPRSVQFGPGQVPIPGYHKKNEIEYQKDIDRFVNVIKGALSTCSIPTSNNHIATLDPSVVSNSLDKPFISLGKNPAQNPFVNLGAEAVTRGVGGMSTHWTCATPEFFAPADFNAPHRERPKLSTDAAEDARIWKDLYAQAKEIIGTSTTEFDHSIRHNLVLRKYNDIFQKENVIREFSPLPLACHRLTDPDYVEWHATDRILEELFTDPVKRGRFTLLTNHRCTKLVFKHYRPGEENEVDYALVEDLLPHMQNPGNPASVKKIYARSYVVACGAVATAQVLANSHIPPDDVVIPFPGGEKGSGGGERDATIPTPLMPMLGKYITEQPMTFCQVVLDSSLMEVVRNPPWPGLDWWKEKVARHVEAFPNDPIPIPFRDPEPQVTIKFTEEHPWHVQIHRDAFSYGAVAENMDTRVIVDYRFFGYTEPQEANELVFQQHYRDAYDMPQPTFKFTMSQDDRARARRMMDDMCNIALKIGGYLPGSEPQFMTPGLALHLAGTTRCGLDTQKTVGNTHCKVHNFNNLYVGGNGVIETGFAANPTLTSICYAIRASNDIIAKFGRHRG,val_WT_idx006071,atp +val_WT_idx003001,val,C[C@@H](O)C(=O)SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O,MELIEKHVSFGGWQNMYRHYSQSLKCEMNVGVYLPPKAANEKLPVLYWLSGLTCNEQNFITKSGMQRYAAEHNIIVVAPDTSPRGSHVADADRYDLGQGAGFYLNATQAPWNEHYKMYDYIRNELPDLVMHHFPATAKKSISGHSMGGLGALVLALRNPDEYVSVSAFSPIVSPSQVPWGQQAFAAYLAENKDAWLDYDPVSLISQGQRVAEIMVDQGLSDDFYAEQLRTPNLEKICQEMNIKTLIRYHEGYDHSYYFVSSFIGEHIAYHANKLNMR,val_WT_idx003001,h2o2 +val_WT_idx011540,val,CC(C)CC(N=C(O)[C@H](Cc1ccccc1)N=C(O)[C@H](CC(=O)O)N=C(O)CN=C(O)[C@H](CCC(=O)O)N=C(O)CN=C(O)[C@H](CO)N=C(O)[C@H](CC(=O)O)N=C(O)[C@H](C)N)C(O)=N[C@@H](C)C(O)=N[C@@H](CCC(=O)O)C(O)=NCC(O)=NCC(O)=NCC(O)=N[C@H](C(O)=N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C,MAHVRGLQLPGCLALAALCSLVHSQHVFLAPQQARSLLQRVRRANTFLEEVRKGNLERECVEETCSYEEAFEALESSTATDVFWAKYTACETARTPRDKLAACLEGNCAEGLGTNYRGHVNITRSGIECQLWRSRYPHKPEINSTTHPGADLQENFCRNPDSSTTGPWCYTTDPTVRRQECSIPVCGQDQVTVAMTPRSEGSSVNLSPPLEQCVPDRGQQYQGRLAVTTHGLPCLAWASAQAKALSKHQDFNSAVQLVENFCRNPDGDEEGVWCYVAGKPGDFGYCDLNYCEEAVEEETGDGLDEDSDRAIEGRTATSEYQTFFNPRTFGSGEADCGLRPLFEKKSLEDKTERELLESYIDGRIVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFGE,val_WT_idx011540,3-o-methylgallate +val_WT_idx012391,val,Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)OP(=O)(O)O)c2C)c(=N)[nH]1,MAQGLIEVERKFVPGPSTEERLQELGGTLEHRVTFRDSYYDTPELSLMRADYWLRQREGSGWELKCPGAAGVSGPHTEYTELTAEPSIVAQLCEVLGAEVPGAGGVAAVLGPLGLQLVASFVTKRSAWKLVLSGADGEERLLRVDLDTADFGYAVGEVEALVHKEAEVPAALEKIHHLSSLLGVLEQGRAPAKLIVYLQRFRPQDYQRLLEVYGSKEKP,val_WT_idx012391,crotonyl-coa +val_MD_idx006004,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MRAHYSYLKGDNVAVAQCPASCGELIQGWILGSEKLVSCPVDWYSTVAVTAAPPLINERPLSRAMVERVLAHWQYPAHWSNEIRVDVRSSIPVAKGMASSTADIAATAVATAHHLGHSLDETTLAQLCVSIQPTDSTVFHQLTLFDHNNAATQIACEPPPPIDLLVLESPVTLRTQDYHRLPRQQKLIASSATLQQAWNLVQEACITQNPLRLGEAATLSAIASQTLLPKPGFTALLSLVEECDLYGLNVAHSGSVVGLMLDRKRHDIARLKGKLAEKKLTRHWPKQHLLKMVTGGVKLQ,val_MD_idx006004,atp +val_WT_idx011942,val,CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(=N)[nH]1,MFQIRSFLVGISAFVMAVLGSAAYSAQPGGEYPTVDDIPVGEVRLYKIGDGVWSHIATQKLGDTVYSSNGLIVRDADELLLIDTAWGAKNTVALLAEIEKQIGLPVTRSISTHFHDDRVGGVDVLRAAGVATYTSPLTRQLAEAAGNEVPAHSLKALSSSGDVVRFGPVEVFYPGAAHSGDNLVVYVPAVRVLFGGCAVHEASRESAGNVADANLAEWPATIKRIQQRYPEAEVVIPGHGLPGGLELLQHTTNVVKTHKVRPVAE,val_WT_idx011942,6-chloro-l-tryptophan +val_MD_idx003787,val,N[C@@H](Cc1ccc(O)cc1)C(=O)O,MSNKYRVRKNVLHLTDTEKRDFVRTVLILKEKGIYDRYIAWHGAAGKFHTPPGSDRNAAHMSSAFLPWHREYLLRFERDLQSINPEVTLPYWEWETDAQMQDPSQSQIWSADFMGGNGNPIKDFIVDTGPFAAGRWTTIDEQGNPSGGLKRNFGATKEAPTLPTRDDVLNALKITQYDTPPWDMTSQNSFRNQLEGFINGPQLHNRVHRWVGGQMGVGPTAPNDPVFFLHHANVDRIWAVWQIIHRNQNYQPMKNGPFGQNFRDPMYPWNTTPEDVMNHRKLGYVYDIELRKSKRSS,val_MD_idx003787,l-tyrosine +val_MD_idx003156,val,OC[C@@H](O)C(O)[C@H](O)CO,MKLNKQNLTQLAPEVKLPAYTLADTRQGIAHIGVGGFHRAHQAYYTDALMNTGEGLDWSICGVGLRSEDRKARDDLAGQDYLFTLYELGDTDDTEVRVIGSISDMLLAEDSAQALIDKLASPEIRIVSLTITEGGYCIDDSNGEFMAHLPQIQHDLAHPSSPKTVFGFICAALTQRRAAGIPAFTVMSCDNLPHNGAVTRKALLAFAALHNAELHDWIKAHVSFPNAMVARITPMTSTAHRLQLHDEHGIDDAWPVVCEPFVQWVLEDKFVNGRPAWEKVGVQFTDDVTPYEEMKIGLLNGSHLALTYLGFLKGYRFVHETMNDPLFVAYMRAYMDLDVTPNLAPVPGIDLTDYKQTLVDRFSNQAIADQLERVCSDGSSKFPKFTVPTINRLIADGRETERAALVVAAWALYLKGVDENGVSYTIPDPRAEFCQGLVSDDALISQRLLAVEEIFGTAIPNSPEFVAAFERCYGSLRDNGVTTTLKHLLKKPV,val_MD_idx003156,h2o2 +val_WT_idx012253,val,N#CCC#N,MGIKLPTLEDLREISKQFNLDLEDEELKSFLQLLKLQLESYERLDSLPDYTPRVKYQRTLGRPPMKEENPYGALVWITSIKGKEEGKLKGKRICIKDNVMIAGIPMLNGSKMLEGFVPHMDATVVSRILDEAGEIVAKTTCEDLCFSGGSHTSYPWPVLNPRNPEYMAGGSSSGSAVAVASGYCDMAVGGDQGGSIRIPSSWVGIYGLKPTHGLVPYTGAFSIEPTLDHLGPMANTVKDVALLLEVIAGRDELDSRQPDSLPPPPVKPYSKLIDGDVKDMKVGIVKEGFNWSNSEKDVDELVLDSAKKLEDYGIKVEDTSIPLHRMGLDIWTPIAIEGATATMILGSGVGWGRKGLFETQIADFFGNSLKSRARDLPNTVKGVLMLGYLMIKMYNNRYYAKARNLSIVLKEAYDSALRKYDALIMPTTPMKAMRYKSEPGFDEYFIMALGMINNTAPFDVTGHPAMNIPVGYSNGLPVGLMIIGRHFEEDKVLKLANVFERIKK,val_WT_idx012253,pyruvate +val_MD_idx003665,val,Cc1ccccc1,MAMHPRKDWYELTRATNWTPSYVTEEQLFPERMSGHMGIPLEKWESYDEPYKTSYPEYVSIQREKDAGAYSVKAALERAKIYENSDPGWISTLKSHYGAIAVGEYAAVTGEGRMARFSKAPGNRNMATFGMMDELRHGQLQLFFPHEYCKKDRQFDWAWRAYHSNEWAAIAAKHFFDDIITGRDAISVAIMLTFSFETGFANMQFLGLAADAAEAGDYTFANLISSIQTDESRHAQQGGPALQLLIENGKREEAQKKVDMAIWRAWRLFAVLTGPVMDYYTPLEDRSQSFKEFMYEWIIGQFERSLIDLGLDKPWYWDLFLKDIDELHHSYHMGVWYWRTTAWWNPAAGVTPEERDWLEEKYPGWNKRWGRCWDVITENVLNDRMDLVSPETLPSVCNMSQIPLVGVPGDDWNIEVFSLEHNGRLYHFGSEVDRWVFQQDPVQYQNHMNIVDRFLAGQIQPMTLEGALKYMGFQSIEEMGKDAHDFAWADKCKPAMKKSA,val_MD_idx003665,phenacetin +val_WT_idx003078,val,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,MKKITLALSAVCLLFTLNHSANALVSSPSTLNPGTNVAKLAEQAPVHWVSVAQIENSLTGRPPMAVGFDIDDTVLFSSPGFWRGKKTYSPDSDDYLKNPAFWEKMNNGWDEFSIPKEVARQLIDMHVRRGDSIYFVTGRSQTKTETVSKTLADNFHIPAANMNPVIFAGDKPEQNTKVQWLQEKNMRIFYGDSDNDITAARDCGIRGIRILRAANSTYKPLPQAGAFGEEVIVNSEY,val_WT_idx003078,h2o2 +val_WT_idx004710,val,CCCO,MKAARLHEYNKPLRIEDVDYPRLEGRFDVIVRIAGAGVCHTDLHLVQGMWHELLQPKLPYTLGHENVGYIEEVAEGVEGLEKGDPVILHPAVTDGTCLACRAGEDMHCENLEFPGLNIDGGFAEFMRTSHRSVIKLPKDISREKLVEMAPLADAGITAYRAVKKAARTLYPGAYVAIVGVGGLGHIAVQLLKVMTPATVIALDVKEEKLKLAERLGADHVVDARRDPVKQVMELTRGRGVNVAMDFVGSQATVDYTPYLLGRMGRLIIVGYGGELRFPTIRVISSEVSFEGSLVGNYVELHELVTLALQGKVRVEVDIHKLDEINDVLERLEKGEVLGRAVLIP,val_WT_idx004710,nadph +val_WT_idx003713,val,Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](N=C(O)Cn4cnnn4)[C@H]3SC2)s1,MSIQHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVEYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDRWEPELNEAIPNDERDTTMPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW,val_WT_idx003713,biochanin a +val_MD_idx006894,val,CC(C)(COP(=O)(O)OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCS(=O)O,MYELTPEQRTLQTQARELAQSVFASTAVQTDLTEQYPWDNVAQLRDAGFMGMMLPTSVGGRGLSTLDTVIVIEEMAKACATMGRITVDSNLGAIGAITKYGSEEQIKLAADLVLAGDKPAICISEPNAGSAASEMTTRADKNGDHYILNGEKYWITGGGVSKLHLIFARVFDDGVEQGIGAFITVLDDHGPEGLKVGRRLYAMGVRGIPETHLEFHDLKIHKSMMITFPDGLKRGFAALMSAYNAERVGAGAVALGIAQCAFEEGVAYLKRREQFGRPLAEFQGLQWMVADMSVQLEAARLMLRSAAVSGETFPDINKAAQAKIFAAETANKVTNDALQFFGSSGYGRHNPMERHVRDARMFTIAGGTAQILRTQVASKILDMKLPQTRDGYLKAAQNSKR,val_MD_idx006894,"alpha,alpha-trehalose" +val_MD_idx006262,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMSTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,val_MD_idx006262,atp +val_MD_idx007736,val,CC(=O)c1c(O)cc(O)c(C(C)=O)c1O,MEARNMTPFTYFSLPMQKLFLRNQAAVRNKPYAKYFRSEMRVPLSAVRKIQQGPMALEDTLTPSIEDINRLLEPDFVSEESGYALLPGPMAYVQSRKFFPGCTAQMFKWWFIWHPAESERYTLWFPYAHVSNPCVHHQRLRDESLSFEERLYGNTFCASEYVGDRLMHLHIDFQQPASLGLNTDLYREAKIDGSVSALMSLADHPEVPVSLMVQLFKEVPDGMYLTSRYWVGAHPSMARFPGAEKAASLLKENGFGEAELETLAYEFAVHDMCEFNHLASFLPDLYREFGTPAA,val_MD_idx007736,zn2+ +val_WT_idx002956,val,COC(=O)Cc1c[nH]c2ccccc12,MAEENQEETLELKPSRKPPHFVLIHGMSLGSWCWYKIKCLMEVSGFTVTCIDLKSSGIDSSSVDSLTTFDQYNQPLIDFLSSFPEQEQVILVGHSAGGLSLTSAIQRFPKKICLAVFIGASMLKNGLQTDEDMKDGVPDLSEHGDVYELGFGLGPENPPTSAIIKPEYRRKLLYHMSPQQECSLAALMMRPAPILALTTAKLEEEEKEKGQEEQVPRVYIKTLLDRVMKPEQQDAMIRRWPPSQVYELESDHSPFFSNPFVLFGLLIKAAVSVGSI,val_WT_idx002956,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +val_MD_idx007017,val,CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12,MLKPQQTTTRDLISLDGLWKFALASDDNNTQPWTSQLKTSLECPVPASYNDIFADSKIHDHVGWVYYQRDVIVPKGWSEERYLVRCEAATHHGRIYVNGNLVADHVGGYTPFEADITDLVAAGEQFRLTIAVDNELTYQTIPPGKVEILEATGKKVQTYQHDFYNYAGLARSVWLYSVPQQHIQDITVRTDVQGTTGLIDYNVVASTTQGTIQVAVIDEDGTTVATSSGSNGTIHIPSVHLWQPGAAYLYQLHASIIDSSKKTIDTYKLATGIRTVKVQGTQFLINDKPFYFTGFGKHEDTNIRGKGHDDAYMVHDFQLLHWMGANSFRTSHYPYAEEVMEYADRQGIVVIDETPAVGLAFSIGAGAQTSNPPATFSPDRINNKTREAHAQAIRELIHRDKNHPSVVMWSIANEPASNEDGAREYFAPLPKLARQLDPTRPVTFANQGLATYKADRIADLFDVLCLNRYFGWYTQTAELDEAEAALEEELRGWTEKYDKPIVMTEYGADTVAGLHSVMVTPWSEEFQVEMLDMYHRVFDRFEAMAGEQVWNFADFQTAVGVSKVDGNKKGVFTRDRKPKAAAHLLRKRWTNLHNGTAEGGKTFQ,val_MD_idx007017,p-nitrophenyl-beta-d-xylopyranoside +val_WT_idx007421,val,CC=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MGFLDGKRILLTGLLSNRSIAYGIAKACKREGAELAFTYVGDRFKDRITEFAAEFGSELVFPCDVADDAQIDALFASLKTHWDSLDGLVHSIGFAPREAIAGDFLDGLTRENFRIAHDISAYSFPALAKAALPMLSDDASLLTLSYLGAERAIPNYNTMGLAKAALEASVRYLAVSLGAKGVRVNAISAGPIKTLAASGIKSFGKILDFVESNSPLKRNVTIEQVGNAGAFLLSDLASGVTAEVMHVDSGFNAVVGGMAGLEE,val_WT_idx007421,oxacillin +val_WT_idx006190,val,C[C@H](O)C(=O)[O-],MSLPAAFLRDAERLIPAERRFDDPTSTLAFGTDASFYRLIPKLVVRVESEDEVVGLIKLAQRERVPVTFRAAGTSLSGQAISDSVLIVLGDNWNGREIRRQGEQIRLQPGVIGAQANAWLAPFGRKIGPDPASINACKIGGIVANNASGMCCGTAQNTYHTLAGLRLVLADGTRLDSEDPASVAAFESSHAELLEALARLGRETRANTALAERIRHKYRLKNTTGLSLNALVDYDQPLDILQHLLVGSEGTLGFISAVTYDTVPDHPHKASALLVFPSVESCCRAVPVLKQQPVSAVELLDRRSLRSVQNMPGMPLWVKGLSDNACALLIESRAASQSLLHEQLQQIMASIADFPLEQQVDFSEDPAVYNQLWKIRKDTFPAVGAVRQTGTTVIIEDVTFPVEQLAEGVNRLIQLFDKHHYDEAIIFGHALEGNLHFVFTQGFNSAEEVARYQAFMDDVAQLVAVEFGGSLKAEHGTGRNMAPFVELEWGHDAYQLMWKLKRLLDPNGILNPDVVLSEDPDIHLKNLKPLPAADKIVDKCIECGFCEPVCPSKGLTLSPRQRIVMWRDIQAKQRAGIDTRELMQSYQYQGIDTCAATGLCAQRCPVGINTGELVKKLRSQAADHAKTADWLAEHFHTALSGARLTLTAANTARKLLGAPRLGRLSASLSKASKGRLPQWTPAMPQPLRPLAFGATSNDARPRVVYLAACVSRVMGPAYADREQSSLLDKTRALLEKAGYQVVFPDNADSLCCGQPFASKGYPEQAEHKRQELITALLHASRGGLDPIYCDTSPCTLRLVQDLSDTRLDLYDPVRFIRTHLLDRLEFTPQDEPVAVHVTCSTQHLGESQALIDLARRCSKQVVIPEGIHCCGFAGDKGFTTPELNAHSLRSLKDAVQYCSEGISTSRTCEIGLSSHSGIDYHGLVYLVDRVTRPRSL,val_WT_idx006190,oxalate +val_MD_idx008620,val,O=C(O)[C@H]1C[C@@H](O)CN1,MFADHVFHVVDTHTEGEPTRIVLSGVNVKGEDIIEKREYFKEHYDWIRTALLHEPRGHSDQFGAVLVPSDIADFGVIYMDTSGYLDMCGHATMGVATVLVELGIIEKKEPYTTVKLETPAGLVEAKAKVKGGVVKEVTVVDVPSFYVGEFVIEYPGRGKIKVDVAFGGNFYVIADARDLGLRVRREYIKELIPTALKLIKVANEQIKVQHPRKGVQNRINHAMLTDEPEREDSDGKNVVIWGEGSVDRSPCGTGSASRVATLYSKGILKEGDIFVHESILGTQFRIKIVGTTKIGEYTAIIPEITGSAYITKISQDIISKNDPLWKGFLLR,val_MD_idx008620,geranyl diphosphate +val_WT_idx008878,val,OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,MSWHISSKALDQDQLLVDESLFAQGNGYLGIRGNFEEGYAADMTTIRGAYLNAFHDVVPIEYGEKLFGFPDTQQKLVNNIDVQSIRIIIDGDDFSLFQGEILDFERFLYMKDGYSERRIHWKSPAGKEVSIHFYRMISFTDKELFVQWIDIEPISQVQEIEIVSTVDGDVSNFVEASDPRVASGHAKRLHVTDVQDKGPYMQVSDETEVSKLKVSATTWVSASREALKESRSSFEGKVEERRTFSGEGSLRYEKRSVYTDTYRHESSPSEAGFELAKRLSAVSLDELIRGQRAYLNRFWQTSDIRIAGDDKLQEGIRFNLYQLLQSVGKEPTSNISAKGLSGEGYEGHYFWDTEIYMYPPFLMTDPEIAKNLLLHRFSLLDAARERAKEMGHRQGALFPWRTISGGECSAFFPAGSAQYHISADIAYSFIQYYLTTGDEVFLADYGAELLVETARLWIDTGHMKDGRFRIDDVTGPDEYTCIVNNNYYTNSMAKHNLEWAVKAMALVEERHPTVYKNLAARLAVTDDELKAFREASESMYYPYSDSHRIHAQDDTFLNKQVWDIEGTPKEEFPLLLHYHPLTLYRYQVCKQADTVLSHFLLEDEADEETIRRSYDYYEQVTTHDSSLSFCVFSIMAAKLGYEKKAYEYFSETARLDLDNTHKNTKDGLHMANMGGTWLALVSGFGGMRVKETGLHFAPRLPEAWDSLSFQIQYQGRVIALDIGRDKTVYTLTEGDVINMYHHGKLFTLTEQQTLLHA,val_WT_idx008878,l-alanine +val_WT_idx012000,val,CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c(=O)[nH]n3C)CS[C@H]12)c1csc(=N)[nH]1,MKQRIALSLLALGPLLLVPRVYAAADEPMANIVEKAVQPLLEEYRIPGMAVAVLKEGKPHYFNYGVANRESGRRISERTLFEIGSVSKTFTATLGTYAVVKGGFRLDDKVSQHAPWLQNSAFDRVTMAQLATYSAGGLPLQFPDAVDSNERMRQYYRQWSPLYAAGTHREYSNPSIGLFGHLAASTLGQPFRQLMSQTLLPKLDLQHTYLEVPDAAMVDYAYGYSKEDKPVRVNPGVLADEAYGIKTSAADLIKFVGANMTGSGDKAVQQALAMTRTGFYSVGEMTQGLGWESYAYPVTEQALLAGNSPAVSFKANPVKPFVAPRVMGNERLYNKTGSTNGFGAYVVFVPARGVGIVMLANRNYPIEARVKAAYAIMRHLAP,val_WT_idx012000,formate +val_WT_idx009216,val,CC(=O)OCC[C@H](N)C(=O)O,MYNKETICVQGNYKPGNGEPRVLPLYQSTTFKYSSIDQLAELFDLKVDGHIYSRISNPTIQAFEEKISLLEGGVSSVAVSSGQSANMLAVLNICKSGDSILCSSKVYGGTFNLLGPSLKKFGIDLISFDLDSSEDEIVELAKENTKVVFAETLANPTLEVIDFEKIANVAKRINVPFIVDNSLASPVLCNPLKYGANIVTHSTTKYLDGHASSVGGIIVDGGNFNWDNGKFPELVEPDPTYHGISYTQKFGNAAYATKARVQLLRDYGNCLSPFNAYLTNLNVETLHLRMERHSENALKIARFLEKHENVDWINYPGLEDNKYYENAKKYLSRGCSGVLSFGVRGGLENAKKFVEKLQIASLVTHVSDVRTCVIHPASTTHRQLTEEQLIASGVLPSLIRLSVGIENVEDLIADLNQALNF,val_WT_idx009216,atp +val_MD_idx005243,val,CCC(=O)C(=O)O,MTKVETRLEILDVTLRDGEQTRGVSFSTSEKLNIAKFLLQKLNVDRVEIASARVSKGELETVQKIMEWAATEQLTERIEILGFVDGNKTVDWIKDSGAKVLNLVTKGSLHHLEKQLGKTPKEFFTDVSFVIEYAIKSGLKINVYLEDWSNGFRNSPDYVKSLVEHLSKEHIERIFLPDTLGVLSPEETFQGVDSLIQKYPDIHFEFHGHNDYDLSVANSLQAIRAGVKGLHASINGLGERAGNTPLEALVTTIHDKSNSKTNINEIAITEASRLVEVFSGKRISANRPIVGEDVFTQTAGVHADGDKKGNLYANPILPERFGRKRSYALGKLAGKASISENVKQLGMVLSEVVLQKVLERVIELGDQNKLVTPEDLPFIIADVSGRTGEKVLTIKSCNIHSGIGIRPHAQIELEYQGKIHKEISEGDGGYDAFMNALTKITNRLGISIPKLIDYEVRIPPGGKTDALVETRITWNKSLDLEEDQTFKTMGVHPDQTVAAVHATEKMLNQILQPWQI,val_MD_idx005243,nad+ +val_WT_idx009826,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSEENVQEFVLKEDCELRFAAGDDSDVCLELVKGYAEIFGTELLLNKKYTFPAKSRVAAFTWKGATIELVGTTESAYVAESTPMVIYLNIHAAMEEVRKKREEQAAGNSNKAKGPRLLLVGPTDVGKTTVSRILCNYSVRQGRTPIFVELDVGQNSVSVPGTVAAVLVQKTADVIDGFERNQPIVFNFGHTSPSANLSLYEALFKEMATTLNAQIQENDEAKIGGMIINTCGWVDGEGYKCIVKAASAFEVDVVIVLDHERLYSDLSKELPEFVRLTHVPKSGGVEQRTGQIRSKMRGENVHRYFYGTRANNLYPFTFDVSFDDVTLCKIGAEQLPDSCLPFGMEVENHETKLVIMEPSADIKHHLFAFSRSTKADENVLKSPVFGFCLVTEVDLEKRTMSILCPQRTIPSKVLVFSDITHLDDQIKR,val_WT_idx009826,cinnamyl aldehyde +val_MD_idx003686,val,Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C,MKKSVDFIGVGTGPFNLSIAALSHQIEELDCLFFDEHPHFSWHPGMLVPDCHMQTVFLKDLVSAVAPTNPYSFVNYLVKHKKFYRFLTSRLRTVSREEFSDYLRWAAEDMNNLYFSHTVENIDFDKKRRLFLVQTSQGEYFARNIALGTGKQPYLPPCVKHMTQSCFHASEMNLRRPDLSGKRITVVGGGQSGADLFLNALRGEWGEAAEINWVSRRNNFNALDEAAFADEYFTPEYISGFSGLEEDIRHQLLDEQKMTSDGITADSLLTIYRELYHRFEVLRKPRNIRLLPSRSVTTLESSGPGWKLLMEHHLDQGRESLESDVVIFATGYRSALPQILPSLMPLITMHDKNTFKVRDDFTLEWSGPKENNIFVVNASMQTHGIAEPQLSLMAWRSARILNRVMGRDLFDLSMPPALIQWRSGT,val_MD_idx003686,alpha-cedrene +val_MD_idx005182,val,O=C(O)CCC(=O)C(=O)O,MREWKIIDSTLREGEQFEKANFSTQDKVEIAKALDEFGIEYIEVTTPVASPQSRKDAEVLASLGLKAKVVTLIQCRLDAAKVAVETGVQGIDLLFGTSKYLRAAHGRDIPRIIEEAKEVIAYIREAAPHVEVRFSAEDTFRSEEQDLLAVYEAVAPYVDRVGLADTVGVATPRQVYALVREVRRVVGPRVDIEFHGHNDTGCAIANAYEAIEAGATHVDTTILGIGERNGITPLGGFLARMYTLQPEYVRRKYKLEMLPELDRMVARMVGVEIPFNNYITGETAFSHKAGMHLKAIYINPEAYEPYPPEVFGVKRKLIIASRLTGRHAIKARAEELGLHYGEEELHRVTQHIKALADRGQLTLEELDRILREWITA,val_MD_idx005182,udp-d-galactose +val_WT_idx003649,val,CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@H]12)c1ccco1,MRDTRFPCLCGIAASTLLFATTPAIAGEAPADRLKALVDAAVQPVMKANDIPGLAVAISLKGEPHYFSYGLASKEDGRRVTPETLFEIGSVSKTFTATLAGYALTQDKMRLDDRASQHWPALQGSRFDGISLLDLATYTAGGLPLQFPDSVQKDQAQIRDYYRQWQPTYAPGSQRLYSNPSIGLFGYLAARSLGQPFERLMEQQVFPALGLEQTHLDVPEAALAQYAQGYGKDDRPLRVGPGPLDAEGYGVKTSAADLLRFVDANLHPERLDRPWAQALDATHRGYYKVGDMTQGLGWEAYDWPISLKRLQAGNSTPMALQPHRIARLPAPQALEGQRLLNKTGSTNGFGAYVAFVPGRDLGLVILANRNYPNAERVKIAYAILSGLEQQGKVPLKR,val_WT_idx003649,nadph +val_WT_idx006584,val,Cc1ccc(C(=O)O)c([O-])c1,MQNEKLDHESVTQAMQPKDTPELRALYKSFEEESIIPLWTQLGDLMPIHPKSKAVPHVWKWSTLLRLARKSGELVPVGRGGERRALGLANPGLGGNAYISPTMWAGIQYLGPRETAPEHRHSQNAFRFVVEGEGVWTVVNGDPVRMSRGDLLLTPGWCFHGHHNDTDQPMAWIDGLDIPFSQQMDVGFFEFGSDRVTDYATPNFSRGERLWCHPGLRPLSGLQNTVASPIGAYRWEFTDRALTEQLLLEDEGQPATVAPGHAAIRYVNPTTGGDVMPTLRCEFHRLRAGTETATRNEVGSTVFQVFEGAGAVVMNGETTKLEKGDMFVVPSWVPWSLQAETQFDLFRFSDAPIMEALSFMRTKIEGQK,val_WT_idx006584,butyrylthiocholine +val_MD_idx003914,val,O=C[O-],MKIVLVLYDAGKHAADEEKLYGCTENKLGIANWLKDQGHELITTSDKEGETSELDKHIPDADIIITTPFHPAYITKERLDKAKNLKLVVVAGVGSDHIDLDYINQTGKKISVLEVTGSNVVSVAEHVVMTMLVLVRNFVPAHEQIINHDWEVAAIAKDAYDIEGKTIATIGAGRIGYRVLERLLPFNPKELLYYDYQALPKEAEEKVGARRVENIEELVAQADIVTVNAPLHAGTKGLINKELLSKFKKGAWLVNTARGAICVAEDVAAALESGQLRGYGGDVWFPQPAPKDHPWRDMRNKRGAGNAMTPHYSGTTLDAQTRYAEGTKNILESFFTGKFDYRPQDIILLNGEYVTKAYGKHDKK,val_MD_idx003914,d-glyceraldehyde 3-phosphate +val_WT_idx000070,val,CCO,MGTKGKVIKCKAAIAWEAGKPLCIEEVEVAPPKAHEVRIQIIATSLCHTDATVIDSKFEGLAFPVIVGHEAAGIVESIGPGVTNVKPGDKVIPLYAPLCRKCKFCLSPLTNLCGKISNLKSPASDQQLMEDKTSRFTCKGKPVYHFFGTSTFSQYTVVSDINLAKIDDDANLERVCLLGCGFSTGYGAAINNAKVTPGSTCAVFGLGGVGLSAVMGCKAAGASRIIGIDINSEKFVKAKALGATDCLNPRDLHKPIQEVIIELTKGGVDFALDCAGGSETMKAALDCTTAGWGSCTFIGVAAGSKGLTIFPEELIIGRTINGTFFGGWKSVDSIPKLVTDYKNKKFNLDALVTHTLPFDKISEAFDLMNQGKSVRTILIF,val_WT_idx000070,cyclohexanol +val_WT_idx003014,val,CCCCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MTSMTQSLREVIKAMTKARNFERVLGKITLVSAAPGKVICEMKVEEEHTNAIGTLHGGLTATLVDNISTMALLCTERGAPGVSVDMNITYMSPAKLGEDIVITAHVLKQGKTLAFTSVDLTNKATGKLIAQGRHTKHLGN,val_WT_idx003014,h2o2 +val_MD_idx008726,val,O=C(CO)COP(=O)(O)O,MARTFFVGGNFKLNGSKQSIKEIVERLNTASIPENVEVVICPPATYLDYSVSLVKKPQVTVGAQNAYLKASGAFTGENSVDQIKDVGAKWVILGHSERRSYFHEDDKFIADKTKFALGQGVGVILCIGETLEEKKAGKTLDVVERQLNAVLEEVKDWTNVVVAYEPVWAIGTGLAATPEDAQDIHASIRKFLASKLGDKAASELRILTGGSANGSNAVTFKDKADVDGFLVGGASLKPEFVDIINSRN,val_MD_idx008726,n(omega)-(l-arginino)succinate +val_WT_idx004233,val,N[C@@H](Cc1ccccc1)C(=O)O,MASNGHVNGGENFELCKKSSATDPLNWEMAAESLRGSHLDEVKKMVSEFRKPMVKLGGETLTVAQVAAIAVRDKSANGVKVELSEEARAGVKASSDWVMDSMNKGTDSYGVTTGFGATSHRRTKNGGALQKELIRFLNAGVFGNGTETSHTLPHSATRAAMLVRINTLLQGYSGIRFEILEAIAKLINSNITPCLPLRGTITASGDLVPLSYIAGLLTGRPNSKAVSPNGETLNAEEAFRVAGVNGGFFELQPKEGLALVNGTAVGSGMASMVLFDSNILAVMSEVLSAIFAEVMNGKPEFTDHLTHKLKHHPGQIEAAAIMEHILDGSSYVKAAQKLHEMDPLQKPKQDRYALRTSPQWLGPQIEVIRAATKMIEREINSVNDNPLIDVSRNKALHGGNFQGTPIGVSMDNARLALASIGKLMFAQFSELVNDYYNNGLPSNLTASRNPSLDYGFKGAEIAMASYCSELQFLANPVTNHVQSAEQHNQDVNSLGLISARKTAEAVDILKLMSSTYLVALCQAIDLRHLEENLKNAVKNTVSQVAKRTLTMGANGELHPARFCEKELLRVVDREYLFAYADDPCSCNYPLMQKLRQVLVDHAMNNGESEKNVNSSIFQKIGAFEDELKAVLPKEVESARAALECGNPAIANRITECRSYPLYRFVRKELGTELLTGERVRSPGEECEKVFTAMCNGQIIDPMLECLKSWNGAPLPIC,val_WT_idx004233,glutaryl-coa +val_WT_idx013342,val,FCCl,MSTKLRYLHHPASQPCRAVHQFMLENNIEFQEEIVDITTDINEQPEFRERYNPTGQVPILVDGDFTIWESAAIVYYLSEKYDCSSSWWGSTLEERGHIQQYMHWYAYTLRLGGGAFHWTIFAPMIYGYDKDFTVEVTKGRFLLYESFDILEKYWLKDGDYLCGNTLSYPDLATCQDLVSHDAGRIIPTSMWDSHPKVKAWFARMMDREHAKTVSAWQYENVRKYLDDGVKLNFQRKTAVLKGTEVYSGHNNGIIYNGDDDSFVTQHG,val_WT_idx013342,feruloyl-coa +val_MD_idx005605,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MAVCGLGSRLGLGSRLGLRGCFGAARLLYPRFQSRGPQGVEDGDRPQPSSKTPRIPKIYTKTGDKGFSSTFTGERRPRDDQVFEAVGTTDELSSAIGFALELVTEKGHTFAEELQKIQCTLQDVGSALATPCSSAREAHLKYTTFKAGPILELEQWIDKYTSQLPPLTAFILPSGGKISSALHFCRAVCRRAERRVVPLVQMGETDANVAKFLNRLSDYLFTLARYAAMKEGNQEKIYMKNDPSAESEGL,val_MD_idx005605,atp +val_WT_idx008459,val,NC[C@@H]1CC[C@@H](N)[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)O1,MIVNCDHDNLDAWLALRSALWPTCPLEEHRAEMREILASPHHTAFMARGLDGAFVGFAEVALRHDYVNGCESSPVAFLEGIYTVECARRQGWAAHLIAQVQEWAKQQGCSELASDTDIANLDSQRLHAALGFAETERVVFYRKTLG,val_WT_idx008459,2-phospho-d-glycerate +val_MD_idx009261,val,N[C@@H](CS)C(=O)O,MQLTKGLEVEIYTGKKTGEIVGLSDRIVRDLSGFVREPDSRNVEYTTPPLNSYDRLLCGILQPRRQLRHYLSQLGEDYTLIPGSCLALGGTDTFYRSDPQNPYHTYIEQTYSTQVVSASIHINIGIPDVEELIRACRLVRMEAPLYLALSASSPFLNGQVTGYHSSRWQMFPKTPQEVPLFTSHGHFVQWTEEQLTLGTMQNVRHLWSAVRPNGDNRPHNLNRLELRICDLVTNPLSLLAIVALLEARLQQMLADPTLDPLQQSQLTPSELLALADQNEISAAVSSLDSTLHHWRDGRAIAAREWIEELYQSVQLEAKYQGFACFLPPLRKILREGNQAQQWLTQYEQGKTPQTIVQEAILQTEMEEAILAQDLCLPLSKARDEILSLV,val_MD_idx009261,l-glutamate +val_MD_idx006085,val,OCC(O)CO,MADYVLAIDQGTTSSRAIVFNHSGEIYSTGQLEHDQIFPRAGWVEHNPEQIWNNVREVVGLALTRGNLTHEDIAAVGITNQRETAVVWDKTTGKPVYNAIVWQDTRTQKIVDELGGDEGAEKYKSIVGLPLATYFSGPKIKWILDNVEGAREKAEKGDLLFGNTDTWVLWNMTGGTEGGVHVTDVTNASRTMLMDLDTLSWREDIAADMGIPLSMLPDIRSSSEVYGHGRPRGLVPGVPIAGILGDQQAATFGQACFEVGQAKNTYGTGNFLLLNTGTEKVMSKNGLLTTVCYKIGDAPAVYALEGSIAVTGSLVQWLRDNLGMFEDAPDVEWLAGKVQDNGGVYFVPAFSGLFAPYWRPDARGALVGLTRYVNRNHIARAALEAIAYQSREVVDAMNADSGVDLTELRVDGGMVANELLMQFQADQLGVDVVRPKVAETTALGAAYAAGIAVGFWKGEQDVIDNWAEDKRWSPSMESGERERLYRNWKKAVTKTMEWVDEDVEQ,val_MD_idx006085,atp +val_MD_idx002936,val,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MKISRETLHQLIENKLCQAGLKREHAATVAEVLVYADARGIHSHGAVRVEYYAERISKGGTNREPEFRLEETGPCSAILHADNAAGQVAAKMGMEHAIKTAQQNGVAVVGISRMGHSGAISYFVQQAARAGFIGISMCQSNPMVVPFGGAEIYYGTNPLAFAAPGEGDEILTFDMATTVQAWGKVLDARSRNMSIPDTWAVDKNGVPTTDPFAVHALLPAAGPKGYGLMMMIDVLSGVLLGLPFGRQVSSMYDDLHAGRNLGQLHIVINPNFFSSSELFRQHLSQTMRELNAITPAPGFNQVYYPGQDQDIKQRKAAVEGIEIVDDIYQYLISDALYNTSYETKNPFAQ,val_MD_idx002936,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +val_MD_idx003034,val,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MAQKSTIIYTKTDEAPALATSSLLPIVQAYVKNAGITMETRDISLAARIIAQFPERLTGDQKISDALSELGEMVLTPEANIIKLPNISASVPQIKATVAELQAKGYDLPDYPEDPSNDEEKAIKAKFDIAKGSAVNPVLREGNSDRRAPKAVKNYAKNHPHSMGEWKSDSKSHVSSMTSGDFYGSERSVEIEEATNYRIFFTDDAGNKTLLKDKAPLQIGEIIDAAVMNKKALQAFLAEQIEDAKAKDVLFSVHLKATMMKVSDPVIFGHVVKVFFKEIFDKYGDLLSELGVDPNQGLGDLYTKIQNLPEDKQAEIKADIEAVYARRPALAMVNSDKGITNLHVPSDVIVDASMPAAIRSSGGMWGPDGKLKDMKAIIPDRSYSGVYQETIEFCQKHGAFDPSKMGSVSNVGLMAQKAEEYGSHDKTFEMTGTGKVQVIDDNNNVLIEQPVEEGDIFRMCQVKDAPVQDWIKLAVNRAKATGDPAVFWLDEKRAHDSQLINKVNKYLKDYDTDGLELLIKAPVEATRFSLERIREGKDTISVTGNVLRDYLTDLFPILEVGTSAKMLSIVPLMSGGGLFETGAGGSAPKLVQQFVSEGHLDWDSLGEFLALAVSLEHLGSTFDNPKALVLAETLDKATELVLENGRSPSSKVNEIDNRGSHFYLAMYWAQALADQEKDSELKAIFEPVAKALMENEERIANELLEAQGKAMDIKGYYAPDEELKSQAMRPSATLNGIIDSI,val_MD_idx003034,h2o2 +val_WT_idx008677,val,Oc1cccc(CNc2nc[nH]c3ncnc2-3)c1,MALNDKSIPHETKVVVLLIPFPAQGHLNQFLHLSRLIVAQNIPVHYVGTVTHIRQATLRYNNPTSNIHFHAFQVPPFVSPPPNPEDDFPSHLIPSFEASAHLREPVGKLLQSLSSQAKRVVVINDSLMASVAQDAANISNVENYTFHSFSAFNTSGDFWEEMGKPPVGDFHFPEFPSLEGCIAAQFKGFRTAQYEFRKFNNGDIYNTSRVIEGPYVELLELFNGGKKVWALGPFNPLAVEKKDSIGFRHPCMEWLDKQEPSSVIYISFGTTTALRDEQIQQIATGLEQSKQKFIWVLREADKGDIFAGSEAKRYELPKGFEERVEGMGLVVRDWAPQLEILSHSSTGGFMSHCGWNSCLESITMGVPIATWPMHSDQPRNAVLVTEVLKVGLVVKDWAQRNSLVSASVVENGVRRLMETKEGDEMRQRAVRLKNAIHRSMDEGGVSHMEMGSFIAHISK,val_WT_idx008677,l-phenylalanine +val_WT_idx012904,val,O=C(O)O,MEQLTLVLLFVTSLNFASAGVDGDYWTYSGELDQKHWAEKYHDCGGQQQSPIDIQRRKVRYSPRMQQLELTGYEDIRGSFLMKNNGHSVEIQLPSTMKITKGFPHQYTAVQMHLHWGGWDLEASGSEHTMDGIRYMAELHVVHYNSEKYPSFEEAKNKPDGLAVLAFFFEDGHFENTYYSDFISNLANIKYVGQSMSISNLNVLSMLSENLSHFYRYKGSLTTPPCFESVMWTVFDTPITLSHNQIRKLESTLMDHDNKTLWNDYRMAQPLNERVVESTFLPRLSKGGMCRQEEIEAKLKRIESLILSLDKKAVQASRPSSTGGKQPISPLVLYFPQKNVESFAVVNLTHPMELKSFTACMNVQIPPIRDLTVLSYSTSHDNELMISLGSEVGLWIGDEFVNLSFDLPSSDWTNYCLTWASHNGGAELWVNGVVGKERYIRTGYIIPAGGRLILGKDQDGFLGISVNDAFVGHMSDVNIWDYVLTEGEIVEQMSCDNGKVKGNVLSWGVTQLSLYGGVQLQGEQVCHRDNNNNRETEK,val_WT_idx012904,"2-methyl-1,4-naphthoquinone" +val_WT_idx008248,val,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccccc1,MAPLVKNHVEPPHAKILAIGTANPPNVYYQKDYPDFLFRVTKNEHRTDLREKFDRICEKSRTRKRYLYLTEEILNANPSIYTYGAPSLDVRQDMLNPEVPKLGQQAALKAIKEWGQPISKITHLIFCTASCVDMPGADFQLVKLLGLNPSVTRTMIYEAGCYAGATVLRLAKDFAENNEDARVLVVCAEITTVFFHGLTDTHLDILVGQALFADGASAVIVGANPEPEIERPLFEIVACRQTIIPNSEHGVVANIREMGFNYYLSGDVPKFVGGSVVDFLTKTFEKVDGKNKDWNSLFLSVHPGGPAIVDQVEEQLGLKEGKLRATRHVLSEYGNMGAPSVHFILDEMRNKSIGEGKATTGEGLEWGVVIGIGPGLTVETAVLRSESIPC,val_WT_idx008248,d-fructose 1-phosphate +val_MD_idx004662,val,N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2,MLSLTRILRKKIPVHELAGKISRPPLRPFSVVVASDEKGGIGDGGTIPWEIPEDMQYFRRVTTNLRGKNVKPSPSKRNAVVMGRKNWDSLPPKFRPLSNRLNVVLSRSATKEQLLAGIPDPIKRAEAANDVVAVNGGLEDALRMLVSKEHTSSIETVFCIGGGTIYKQALCAPCVNVLQAIHRTVVRPASNSCSVFFDIPAAGTKTPEGLELVRESITDERVSTGAGGKKYQFEKLVPRNSEEEQYLNLVGRIIDEGCTKCDRTGVGTRSLFGAQMRFSLRNNRLPLLTTKRVFWRGVCEELLWFLRGETNAKLLSDKGIHIWDGNGSRAFLDSRGLTDYDEMDLGPVYGFQWRHFGADYISCKVDSEGKGVDQIANIVKSLIENPDDRRMICTAWNPAALPRMALPPCHMMAQFYVSNGELSCMLYQRSCDMGLGVPFNIASYALLTFLMAKASGLRPGELVHTLGDAHVYSNHVEPCRKQLKRVPRPFPFIVFKQDKEFLEDFQESDIEVIDYSPYPVISMEMAV,val_MD_idx004662,nad+ +val_WT_idx007073,val,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MNANDNVVIVGTGLAGVEVAFGLRASGWEGNIRLVGDATVIPHHLPPLSKAYLAGKATAESLYLRTPDAYAAQNIQLLGGTQVTAINRDRQQVILSDGRALDYDRLVLATGGRPRPLPVASGAVGKANNFRYLRTLEDAECIRRQLIADNRLVVIGGGYIGLEVAATAIKANMHVTLLDTAARVLERVTAPPVSAFYEHLHREAGVDIRTGTQVCGFEMSTDQQKVTAVLCEDGTRLPADLVIAGIGLIPNCELASAAGLQVDNGIVINEHMQTSDPLIMAVGDCARFHSQLYDRWVRIESVPNALEQARKIAAILCGKVPRDEAAPWFWSDQYEIGLKMVGLSEGYDRIIVRGSLAQPDFSVFYLQGDRVLAVDTVNRPVEFNQSKQIITDRLPVEPNLLGDESVPLKEIIAAAKAELSSA,val_WT_idx007073,l-homocysteine +val_WT_idx007155,val,CCCCCC=O,MTVNEQLVQDIIKNVVASMQLTQTNKTELGVFDDMNQAIEAAKEAQLVVKKMSMDQREKIISAIRKKTIEHAETLARMAVEETGMGNVGHKILKHQLVAEKTPGTEDITTTAWSGDRGLTLVEMGPFGVIGAITPCTNPSETIICNTIGMLAGGNTVVFNPHPAAIKTSNFAVQLINEASLSAGGPVNIACSVRKPTLDSSKIMMSHQDIPLIAATGGPGVVTAVLQSGKRGIGAGAGNPPVLVDETADIRKAAEDIINGCTFDNNLPCIAEKEVVAIDAIANELMNYMVKEQGCYAITKEQQEKLTNLVITPKGLNRNCVGKDARTLLGMIGIDVPSNIRCIIFEGEKEHPLISEELMMPILGIVRAKSFDDAVEKAVWLEHGNRHSAHIHSKNVDRITTYAKAIDTAILVKNAPSYAAIGFGGEGFCTFTIASRTGEGLTSASTFTKRRRCVMSDSLCIR,val_WT_idx007155,dansyl-ala-arg +val_WT_idx006671,val,N=C(N)NOCC[C@H](N)C(=O)O,MTESPTTHHGAAPPDSVATPVRPWSEFRLTPAEAAAAAALAARCAQRYDETDGPEFLLDAPVIAHELPRRLRTFMARARLDAWPHALVVRGNPVDDAALGSTPVHWRTARTPGSRPLSFLLMLYAGLLGDVFGWATQQDGRVVTDVLPIKGGEHTLVSSSSRQELGWHTEDAFSPYRADYVGLLSLRNPDGVATTLAGVPLDDLDERTLDVLFQERFLIRPDDSHLQVNNSTAQQGRVEFEGIAQAADRPEPVAILTGHRAAPHLRVDGDFSAPAEGDEEAAAALGTLRKLIDASLYELVLDQGDVAFIDNRRAVHGRRAFQPRYDGRDRWLKRINITRDLHRSRKAWAGDSRVLGQR,val_WT_idx006671,(r)-s-lactoylglutathione +val_MD_idx006212,val,Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O,MATPPKRSCPSFSASSEGTRIKKISIEGNIAAGKSTFVNILKQLCEDWEVVPEPVARWCNVQSTQDEFEELTMSQKNGGNVLQMMYEKPERWSFTFQTYVCLSMIRAQLASLNGKLKDAEKPVLFFERSVYSSRYIFASNLYESECMNETEWTIYQDWHDWMNNQFGQSLELDGIIYLQATPETCLHRIYLRGRNEEQGIPLEYLEKLHYKHESWLLHRTLKTNFDYLQEVPILTLDVNEDFKDKYESLVEKVKEFLSTL,val_MD_idx006212,cmp +val_MD_idx008052,val,O=[N+]([O-])CC(O)c1ccccc1,MAFAHFVLIHTICHGAWIWHKLKPLLEALGHKVTALDLAASGVDPRQIEEIGSFDEYSEPLLTFLEALPPGEKVILVGESCGGLNIAIAADKYCEKIAAAVFHNSVLPDTEHCPSYVVDKLMEVFPDWKDTTFFTYTKDGKEITGLKLGFTLLRENLYTLCGPEEYELAKMLTRKGSLFQNILAKRPFFTKEGYGSIKKIYVWTDQDEIFLPEFQLWQIENYKPDKVYKVEGGDHKLQLTKTKEIAEILQEVADTYN,val_MD_idx008052,pyruvate +val_WT_idx000662,val,C[C@@H](O)CC(=O)O,MGRLDGKVIILTAAAQGIGQAAALAFAREGAKVIATDINESKLQELEKYPGIQTRVLDVTKKKQIDQFANEVERLDVLFNVAGFVHHGTVLDCEEKDWDFSMNLNVRSMYLMIKAFLPKMLAQKSGNIINMSSVASSVKGVVNRCVYSTTKAAVIGLTKSVAADFIQQGIRCNCVCPGTVDTPSLQERIQARGNPEEARNDFLKRQKTGRFATAEEIAMLCVYLASDESAYVTGNPVIIDGGWSL,val_WT_idx000662,l-xylulose +val_WT_idx011271,val,O=[N+]([O-])c1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1[N+](=O)[O-],ANTSYVDYNVEANPDLYPLCVETIPLSFPDCQNGPLRSHLICDESATPYDRAASLISLFTLDELIANTGNTGLGVSRLGLPAYQVWSEALHGLDRANFSDSGSYNWATSFPQPILTTAALNRTLIHQIASIISTQGRAFNNAGRYGLDVYAPNINTFRHPVWGRGQETPGEDVSLAAVYAYEYITGIQGPDPDSNLKLAATAKHYAGYDIENWHNHSRLGNDMNITQQDLSEYYTPQFHVAARDAKVHSVMCAYNAVNGVPACADSYFLQTLLRDTFGFVDHGYVSSDCDAAYNIYNPHGYASSQAAAAAEAILAGTDIDCGTTYQWHLNESITAGDLSRDDIEKGVIRLYTTLVQAGYFDSNTTKANNPYRDLTWSDVVETDAWNISYQAATQGIVLLKNSNNVLPLTEKAYPPSNTTVALIGPWANATTQLLGNYYGNAPYMISPRAAFEEAGYNVNFAEGTGISSTSTSGFAAALSAAQSADVIIYAGGIDNTLEAEALDRESIAWPGNQLDLIQKLASSAGNKPLIVLQMGGGQVDSSSLKNNTNVSALLWGGYPGQSGGFALRDIITGRKNPAGRLVTTQYPASYAEEFPATDMNLRPEGDNPGQTYKWYTGEAVYEFGHGLFYTTFAESSSNTTTREIKLNIQDILSQTHEDLASITQLPVLNFTANIQNTGKVESDYTAMVFANTSDAGPAPYPVKWLVGWDRLGDVKVGETRELRVPIEVGSFARVNEDGDWVLFPGTFELGLNLERKVRVKVVLSGEEEVVLKWPGKE,val_WT_idx011271,catechol +val_WT_idx005298,val,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MDPKHQRAALNDGHSIPVLGLGTYAPDAVPKSEAGEATKIAIDVGYRHIDSSHAYQNEEEVGLAIRSKIADGTVKREDVFYTSKLWCTFFRPELVRTGLEQSLKKLQLDYVDLYLMHFPVAMKPGKELYPKDEQGKIILDIVDICATWEAMEKCRDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSIDVVLVAYGALGSSRDPKWVDQSYPVLLEDPVICALAKKHKRSPALIALRYQLQRGVVVLAKSFIEKEIKENIQVFEFQLSSEDMKALDGLNKNLRYYPADIFIGYPNYPFSDEY,val_WT_idx005298,reduced glutathione +val_MD_idx005482,val,Nc1ccccc1C(=O)[O-],MNINEILKKLINKSDLEINEAEELAKAIIRGEVPEELVSAILVALRDKGESKNEIVGFARAMRELAIKIDVPNAIDTAGTGGGGLGTVNVSTASAILLSLVNPVAKHGNRAVSGKSGSADVLEALGYNIIVPPERAKELVNKTNFVFLSAQYYHPAMKNVANVRKTLGIRTIFNILGPLTNPANAKYQLMGVSSKDHLDLLSKSAYELDFNKIILVYGEPGIDEVSPIGNTFMKIVSKRGIEEVKLNVTDFGISPIPIEKLIVNSAEDSAIKIVRAFLGKDEHVAEFIKINTAVALFALDRVGDFREGYEYADHLIEKSLDKLNEIISMNGDVTKLKTIVVKSSG,val_MD_idx005482,pyruvate +val_WT_idx001444,val,Oc1ccccc1,MSLIATVGPTGGVKNRLNIVDFVKNEKFFTLYVRSLELLQAKEQHDYSSFFQLAGIHGLPFTEWAKERPSMNLYKAGYCTHGQVLFPTWHRTYLSVLEQILQGAAIEVAKKFTSNQTDWVQAAQDLRQPYWDWGFELMPPDEVIKNEEVNITNYDGKKISVKNPILRYHFHPIDPSFKPYGDFATWRTTVRNPDRNRREDIPGLIKKMRLEEGQIREKTYNMLKFNDAWERFSNHGISDDQHANSLESVHDDIHVMVGYGKIEGHMDHPFFAAFDPIFWLHHTNVDRLLSLWKAINPDVWVTSGRNRDGTMGIAPNAQINSETPLEPFYQSGDKVWTSASLADTARLGYSYPDFDKLVGGTKELIRDAIDDLIDERYGSKPSSGARNTAFDLLADFKGITKEHKEDLKMYDWTIHVAFKKFELKESFSLLFYFASDGGDYDQENCFVGSINAFRGTAPETCANCQDNENLIQEGFIHLNHYLARDLESFEPQDVHKFLKEKGLSYKLYSRGDKPLTSLSVKIEGRPLHLPPGEHRPKYDHTQARVVFDDVAVHVIN,val_WT_idx001444,pyridine-3-aldehyde +val_MD_idx004805,val,CC[N+](=O)[O-],MVDFKLSPSQLEARRHAQAFANTVLTKASAEYSTQKDQLSRFQATRPFYREAVRHGLIKAQVPIPLGGTMESLVHESIILEELFAVEPATSITIVATALGLMPVILCDSPSLQEKFLKPFISGEGEPLASLMHSEPNGTANWLQKGGPGLQTTARKVGNEWVISGEKLWPSNSGGWDYKGADLACVVCRVSDDPSKPQDPNVDPATQIAVLLVTRETIANNKKDAYQILGEPELAGHITTSGPHTRFTEFHVPHENLLCTPGLKAQGLVETAFAMAAALVGAMAIGTARAAFEEALVFAKSDTRGGSKHIIEHQSVADKLIDCKIRLETSRLLVWKAVTTLEDEALEWKVKLEMAMQTKIYTTDVAVECVIDAMKAVGMKSYAKDMSFPRLLNEVMCYPLFDGGNIGLRRRQMQRVMALEDYEPWAATYGSSKVDKSRL,val_MD_idx004805,s-adenosyl-l-methionine +val_WT_idx000170,val,CCC(=O)C(C)=O,MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT,val_WT_idx000170,nad+ +val_MD_idx004918,val,C[N+](C)(C)CC(=O)[O-],MAPIAGKKAKRGILERLNAGEVVIGDGGFVFALEKRGYVKAGPWTPEAAVEHPEAVRQLHREFLRAGSNVMQGFTFYASEDKLENRGNYVAEKISGQKVNEAACDIARQVADEGDALVAGGVSQTPSYLSCKSETEVKKIFHQQLEVFMKKNVDFLIAEYFEHVEEAVWAVEALKTSGKPIAATMCIGPEGDLHGVSPGECAVRLVKAGAAIVGVNCHFDPSTSLQTIKLMKEGLEAARLKAYLMSHALAYHTPDCGKQGFIDLPEFPFGLEPRVATRWDIQKYAREAYNLGVRYIGGCCGFEPYHIRAIAEELAPERGFLPPASEKHGSWGSGLDMHTKPWIRARARKEYWQNLRIASGRPYNPSMSKPDAWGVTKGAAELMQQKEATTEQQLRALFEKQKFKSAQ,val_MD_idx004918,carbamoyl phosphate +val_WT_idx013123,val,O=C(CO)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MSIVQAKFEAKETSFHVEGYEKIEYDLVYVDGIFEIQNSALADVYQGFGRCLAIVDANVSRLYGNQIQAYFQYYGIELRLFPITITEPDKTIQTFERVIDVFADFKLVRKEPVLVVGGGLITDVVGFACSTYRRSSNYIRIPTTLIGLIDASVAIKVAVNHRKLKNRLGAYHASRKVFLDFSLLRTLPTDQVRNGMAELVKIAVVAHQEVFELLEKYGEELLRTHFGNIDATPEIKEIAHRLTYKAIHKMLELEVPNLHELDLDRVIAYGHTWSPTLELAPRLPMFHGHAVNVDMAFSATIAARRGYITIAERDRILGLMSRVGLSLDHPMLDIDILWRGTESITLTRDGLLRAAMPKPIGDCVFVNDLTREELAAALADHKELCTSYPRGGEGVDVYPVYQKELIGSVK,val_WT_idx013123,isovanillic acid +val_MD_idx003517,val,OO,MPEQHPPITETTTGAASNGCPVVGHMKYPVEGGGNQDWWPNRLNLKVLHQNPAVADPMGAAFDYAAEVATIDVDALTRDIEEVMTTSQPWWPADYGHYGPLFIRMAWHAVGTYRIHDGRGGAGGGMQRFAPLNSWPDNASLDKARRLLWPVKKKYGKKLSWADLIVFAGNCALESMGFKTFGFGFGRVDQWEPDEVYWGKEATWLGDERYSGKRDLENPLAAVQMGLIYVNPEGPNGNPDPMAAAVDIRETFRRMAMNDVETAALIVGGHTFGKTHGAGPADLVGPEPEAAPLEQMGLGWKSSYGTGTGKDAITSGIEVVWTNTPTKWDNSFLEILYGYEWELTKSPAGAWQYTAKDGAGAGTIPDPFGGPGRSPTMLATDLSLRVDPIYERITRRWLEHPEELADEFAKAWYKLIHRDMGPVARYLGPLVPKQTLLWQDPVPAVSHDLVGEAEIASLKSQIRASGLTVSQLVSTAWAAASSFRGSDKRGGANGGRIRLQPQVGWEVNDPDGDLRKVIRTLEEIQESFNSAAPGNIKVSFADLVVLGGCAAIEKAAKAAGHNITVPFTPGRTDASQEQTDVESFAVLEPKADGFRNYLGKGNPLPAEYMLLDKANLLTLSAPEMTVLVGGLRVLGANYKRLPLGVFTEASESLTNDFFVNLLDMGITWEPSPADDGTYQGKDGSGKVKWTGSRVDLVFGSNSELRALVEVYGADDAQPKFVQDFVAAWDKVMNLDRFDVR,val_MD_idx003517,methimazole +val_WT_idx005849,val,C[C@]12CC[C@H]3[C@@H](CCC4=C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2O,MSSKQQFVALSDGHFIPALGFGTYKPNEVPKSKSVEATKLAIGVGYRHIDTAYVYHVEEEIGQAIQSKIKAGDVKREDMFITTKLWCTCFRPELVRPSLEKSLKNLQLDYVDLYIMHFPVPMKSGNNDFPADGQGKLLLDTVDFCATWEALETCKDAGLVKSIGVSNFNHRQLERILNKPGLKYKPVCNQVECHIYNNQSKLLDYCKSKDIVLVAFGALGTQRYKECVDQNSPVLLNDPVLCDVAKKNKRSPALIALRYLVQRGVVPLAQSFKENEMKENLQVFEFQLSSEDMKTLEGLNKNFRYLPVKCFADHPEYPYSEEY,val_WT_idx005849,atp +val_MD_idx001590,val,O=CC(O)COP(=O)(O)O,MQFALALDTNSGPHQIRSCEGDGIDRLEKLSIGGRKQEKALRNRCFGGRVAATTQCILTSDACPETLHSQTQSSRKNYADANRVSAIILGGGTGSQLFPLTSTRATPAVPVGGCYRLIDIPMSNCFNSGINKIFVMSQFNSTSLNRHIHRTYLEGGINFADGFVQVLAATQMPEEPAGWFQGTADSIRKFIWVLEDYYSHKSIDNIVILSGDQLYRMNYMELVQKHVEDDADITISCAPVDESRASKNGLVKIDHTGRVLQFFEKPKGADLNSMRVETNFLSYAIDDAQKYPYLASMGIYVFKKDALLDLLKSKYTQLHDFGSEILPRAVLDHSVQACIFTGYWEDVGTIKSFFDANLALTEQPSKFDFYDPKTPFFTAPRCLPPTQLDKCKMKYAFISDGCLLRECNIEHSVIGVCSRVSSGCELKDSVMMGADTYETEEEASKLLLAGKVPVGIGRNTKIRNCIIDMNARIGKNVVITNSKGIQEADHPEEGYYIRSGIVVILKNATINDGSVI,val_MD_idx001590,pyruvate +val_WT_idx002158,val,COc1cc(C=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)O)ccc1O,MESLKEMRKAQKSEGPAAILAIGTATPDNVYIQADYPDYYFKITKSEHMTELKDKFKTLCEKSMIRKRHMCFSQEFLKANPEVCKHMGKSLNARQDIAVVETPRIGKEAAVKAIKEWGHPKSSITHLIFCTSAGVDMPGADYQLTRMLGLNPSVKRMMIYQQGCYAGGTVLRLAKDLAENNKGSRVLVVCSELTAPTFRGPSPDAVDSLVGQALFADGAAALVVGADPDTSVERALYYIVSASQMLLPDSDGAIEGHIREEGLTVHLKKDVPALFSANIDTPLVEAFRPLGISDWNSIFWIAHPGGPAILDQIEVKLGLKEDKLRASKHVMSEYGNMSSSCVLFVLDEMRNKSLQDGKSTTGEGLDWGVLFGFGPGLTVETVVLRSVPVEA,val_WT_idx002158,isocitrate +val_WT_idx008391,val,Nc1ccc(C(=O)O)cc1,MDIEAYFERIGYKNSRNKLDLETLTDILEHQIRAVPFENLNMHCGQAMELGLEAIFDHIVRRNRGGWCLQVNQLLYWALTTIGFQTTMLGGYFYIPPVNKYSTGMVHLLLQVTIDGRNYIVDAGSGSSSQMWQPLELISGKDQPQVPCIFCLTEERGIWYLDQIRREQYITNKEFLNSHLLPKKKHQKIYLFTLEPRTIEDFESMNTYLQTSPTSSFITTSFCSLQTPEGVYCLVGFILTYRKFNYKDNTDLVEFKTLTEEEVEEVLRNIFKISLGRNLVPKPGDGSLTI,val_WT_idx008391,2-phospho-d-glycerate +val_WT_idx008583,val,CSCCC(=O)C(=O)O,MTSLCANYSFGNYISLHSKNNSVPPIKRNFQSSYDIRCSNIQRGKLSDPNYVTIFDTTLRDGEQAPGASMTAKQKMKIACQLAKLGVDVIEVGFPAASHAEFDLVKLVAQKIGNNIDEEGYVPMICGLARSTKEDIDRAWESLKYAKTPMIHMFIATSDMHMKYKLNMSREEVVERARSMVAYATSLGFEHVRFSLEDATRSDKEFVYHIIEEVIKAGATCICVADTVGCNLPNEFAQLIVDIKANTLGIQNVVLAVHCHNDLGLATANTLAGICAGVRQVDVTINGIGERAGNASLEEIVMTIKYRGGEVLGGVYTGINTKYIFTTSNMVEEYSGLKLQPNKAIVGANAFSHESGIHQDGMLKNRGTYEFISAEDVGFIRATKHGIKLGKLSGRHALKNKMLELGYSFEEKQLGDLFWRFKSLAEGKKNITDDDLRALILDETI,val_WT_idx008583,l-galactonate +val_WT_idx005141,val,CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O,MADTFTQRYALITGANKGIGFEICRQLASKGMKVILASRNEKRGIEARERLLKESRSISDDDVVFHQLDVVDPASAVAVAHFIETKFGRLDILVNNAGFTGVAIEGDISVYQECIEANIIAAQSGQLQPNEWAKGVFSSEDTSLNEEKVEEVLHEFMKDFIGGKLQQNHWPPNLAAYKVSKAAVNAYTRIIARKYPSFCINSVCPGFVRTDICYNLGVLSEAEGAEAPVKLALLPNGGPSGSFFSREEALSLY,val_WT_idx005141,sucrose +val_WT_idx004030,val,O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)CO,MPHSHPALTPEQKKELSDIAHRIVAPGKGILAADESTGSIAKRLQSIGTENTEENRRFYRQLLLTADDRVNPCIGGVILFHETLYQKADDGRPFPQVIKSKGGVVGIKVDKGVVPLAGTNGETTTQGLDGLSERCAQYKKDGADFAKWRCVLKIGEHTPSALAIMENANVLARYASICQQNGIVPIVEPEILPDGDHDLKRCQYVTEKVLAAVYKALSDHHIYLEGTLLKPNMVTPGHACTQKYSHEEIAMATVTALRRTVPPAVTGVTFLSGGQSEEEASINLNAINKCPLLKPWALTFSYGRALQASALKAWGGKKENLKAAQEEYVKRALANSLACQGKYTPSGQAGAAASESLFISNHAY,val_WT_idx004030,nad+ +val_MD_idx000929,val,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MDSDDEMVEEAVEGHLDDDGLPHGFCTVTYSSTDRFEGNFVHGEKNGRGKFFFFDGSTLEGYYVDDALQGQGVYTYEDGGVLQGTYVDGELNGPAQEYDTDGRLIFKGQYKDNIRHGVCWIYYPDGGSLVGEVNEDGEMTGEKIAYVYPDERTALYGKFIDGEMIEGKLATLMSTEEGRPHFELMPGNSVYHFDKSTSSCISTNALLPDPYESERVYVAESLISSAGEGLFSKVAVGPNTVMSFYNGVRITHQEVDSRDWALNGNTLSLDEETVIDVPEPYNHVSKYCASLGAKANHSFTPNCIYDMFVHPRFGPIKCIRTLRAVEADEELTVAYGYDHSPPGKSGPEAPEWYQVELKAFQATQQK,val_MD_idx000929,nadph +val_WT_idx009071,val,CC(C)C(=O)c1c(O)cc(O)cc1O,MLPPSDSKDPRPWQILSQALGFPNYDQELWWQNTAETLNRVLEQCDYSVHLQYKYLAFYHKYILPSLGPFRRPGVEPEYISGLSHGGHPLEISVKIDKSKTICRLGLQAIGPLAGTARDPLNSFGDRELLKNLATLLPHVDLRLFDHFNAQVGLDRAQCAVATTKLIKESHNIVCTSLDLKDGEVIPKVYFSTIPKGLVTETPLFDLTFAAIEQMEVYHKDAPLRTALSSLKDFLRPRVPTDASITPPLTGLIGVDCIDPMLSRLKVYLATFRMDLSLIRDYWTLGGLLTDAGTMKGLEMVETLAKTLKLGDEACETLDAERLPFGINYAMKPGTAELAPPQIYFPLLGINDGFIADALVEFFQYMGWEDQANRYKDELKAKFPNVDISQTKNVHRWLGVAYSETKGPSMNIYYDVVAGNVARV,val_WT_idx009071,d-glucose 6-phosphate +val_WT_idx008035,val,COc1cc2c(cc1O)[C@@H]1Cc3ccc(OC)c(O)c3CN1CC2,MEKGKLEVGEEMELQGQADICKLMLAFIDSMALKCAVELGIPDIIHSQGQPITLSEIINGIPNLSPSFDINYLFRIMRLLVRNRVFSAYEPDLKDGSSGTKTLYGLTPSSKWLVKDSKISLAPLVLAENHPWLLDPWHYLGKCVQEGGFAFAKAHGSEIWKFGSENPEFNKLFSVGMACSSTLVVDAILDDYHEGFGDLESIVDVGGAIGTLINEIVKKYPHIRGTNFDLPHVVAEALENPGVAHVGGDMFVEIPSADAVILKWVLHDWNDEDCVKILKNCNKAISNKGKLIIIECVLKPDGEGLFDGLGLAFDLLMIAHSSGGRERTEAEWKKLLKAGGFSRYKITPIKGIPSIIEAYPDI,val_WT_idx008035,"3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oate" +val_WT_idx010012,val,Cc1ncc(COP(=O)([O-])[O-])c(=N)[nH]1,MNNQLSPELYRVIDANINRLKEGIRVVEDIMRYKDNNKELSHKLKNLRHMATIQESIELLKNRDSINDVLRQTIKSEMNRSSLNDIIIANFKRAQESARVLEEIYKLHSSQYSENFKHIRYELYTLEKDILLSN,val_WT_idx010012,isophthalaldehyde +val_WT_idx006961,val,CC1CNc2[nH]c(=N)nc(O)c2N1,MQGPHAQMTDAAYEIRRSEIAALSTDLAPEDPIPVVEYTEWEHEVWRTVCVDLTARHRTDAAAEYLESAEQLAVPLDHVPQLRDVSGRLGSISGFTFQSAPALVPLREFCGGLANSVFHSTQYLRHPRSPFYTEDPDLLHDLVGHGNVLASDRFARLYRLAGNAAARVHSTEALQFIGKVFWFTLECGVVRERGERKAYGATLVSSYGELDHFRSADFRPLDIKSLADVEYDISTYQPILFEADSMDEVEDTVGSFWDTCDDDSIAALLGGTSRSVTPH,val_WT_idx006961,4-methylumbelliferyl-beta-d-glucoside +val_MD_idx008628,val,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,MMISEIRQELTDHIIPFWNKLRDDENGGFYGYLSYGLGLDKKADKGVILHSRILWFYSNAYMTLGGDELLDNAKHAYEFIKNNCIDYEYGGVYWMMDFEGKPADTMKHTYNIAFAIYALSSYYRASGDKEALALAYRPFEDIEKNTLYEYGYREAFDRQWRLVDNEALSENGLKADKTMNAILHLIEAYTELYKADGNEKVADRLKFQLGQMRDIVYTPDTNALKVFFDTAFNLVGDIHSYGHDIEATWLMDRACDVLGDEDLKKQFAETDLKISHNIQDIALEDGALNNERDKNEIDKTRVWWVQAEAVVGFINAYQHSGDEKFLESAKSVWENIKEYIIDKREGGEWYSEVTFDHTPHDYKETVGPWKCPYHNGRMCMEVITRGVDI,val_MD_idx008628,"trans,trans-farnesyl diphosphate" +val_WT_idx003827,val,N=C(N)NCCC[C@H](N)C(=O)O,MSVFDSKFKGIHVYSEIGELETVLVHEPGKEIDYITPARLDELLFSAILESHDARKEHKEFVAELKKRGINVVELVDLIVETYDLASKEAKEKLLEEFLDDSAPVLSDEHRAAVKKFLQSQKSTRSLVEYMIAGITKHDLKIESDLELIVDPMPNLYFTRDPFASVGNGVTIHYMRYKVRQRETLFSRFVFSNHPKLVNTPWYYDPAEGLSIEGGDVFIYNNDTLVVGVSERTDLQTITLLAKNIKANKECEFKRIVAINVPKWTNLMHLDTWLTMLDKDKFLYSPIANDVFKFWDYDLVNGGDAPQPVDNGLPLEDLLKSIIGKKPTLIPIAGAGASQIDIERETHFDGTNYLAVAPGIVIGYARNEKTNAALEAAGITVLPFRGNQLSLGMGNARCMSMPLSRKDVK,val_WT_idx003827,nadh +val_WT_idx013583,val,O=C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO,MKNYEKRYEILRGMLEEEGINVDEVEKKLKNFRIETPSWGYGDSGTRFAVFKQKGSARNIKEKLQDAAIVHKLTGICPTVALHIPWDMYDDWDELLKYAESLGVKPGAINPNLFQDDDYKLGSLTHPDKRVREKAIKHILDCIEIAKKLGSRDISLWLADGTNHPGQDDFRFRKHRLEESLKEVYSHLEPDMRLLIEYKFFEPAFYHTDIPDWGTAIILSKKLGDKAYVLVDLGHHPLGTNIEQIVAILLDEGKLGGFHFNNKKYADDDLTTGSINPYELFLIFNELVSAEQDGLKMDIAYMIDESHNLKNKIEEMIQSVENIFRTYAKALIVNRKALRRYQEEQDIVMAENTLVKAFETDVMPLIYKVREEIGVPLDPLKAFRESGYMEKVIKERG,val_WT_idx013583,propionyl-coa +val_WT_idx007172,val,CCCCCCCCCC=O,MSSSGTPDLPVLLTDLKIQYTKIFINNEWHDSVSGKKFPVFNPATEEELCQVEEGDKEDVDKAVKAARQAFQIGSPWRTMDASERGRLLYKLADLIERDRLLLATMESMNGGKLYSNAYLNDLAGCIKTLRYCAGWADKIQGRTIPIDGNFFTYTRHEPIGVCGQIIPWNFPLVMLIWKIGPALSCGNTVVVKPAEQTPLTALHVASLIKEAGFPPGVVNIVPGYGPTAGAAISSHMDIDKVAFTGSTEVGKLIKEAAGKSNLKRVTLELGGKSPCIVLADADLDNAVEFAHHGVFYHQGQCCIAASRIFVEESIYDEFVRRSVERAKKYILGNPLTPGVTQGPQIDKEQYDKILDLIESGKKEGAKLECGGGPWGNKGYFVQPTVFSNVTDEMRIAKEEIFGPVQQIMKFKSLDDVIKRANNTFYGLSAGVFTKDIDKAITISSALQAGTVWVNCYGVVSAQCPFGGFKMSGNGRELGEYGFHEYTEVKTVTVKISQKNS,val_WT_idx007172,neurotensin +val_WT_idx000581,val,CC(=O)Oc1c(-c2c(C)cc3c(C(C)C)c(O)c(O)c(C#N)c3c2OC(C)=O)c(C)cc2c(C(C)C)c(O)c(O)c(C#N)c12,MTPKPKIVLVGSGMIGGVMATLIVQKNLGDVVMFDVVKNMPQGKALDTSHSNVMAYSNCKVTGSNSYDDLKGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNLCPNAFIIVVTNPVDVMVQLLFEHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNALIVGAHGNKMVLLKRYITVGGIPLQEFINNKKITDEEVEGIFDRTVNTALEIVNLLASPYVAPAAAIIEMAESYLKDIKKVLVCSTLLEGQYGHSNIFGGTPLVIGGTGVEQVIELQLNAEEKTKFDEAVAETKRMKALI,val_WT_idx000581,dimethylglyoxal +val_MD_idx007024,val,CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12,MLKPQQTTTRDLISLDGLWKFALASDDNNTQPWTSQLKTSLECPVPASYNDIFADSKIHDHVGWVYYQRDVIVPKGWSEERYLVRCEAATHHGRIYVNGNLVADHVGGYTPFEADITDLVAAGEQFRLTIAVDNELTYQTIPPGKVEILEATGKKVQTYQHDFYNYAGLARSVWLYSVPQQHIQDITVRTDVQGTTGLIDYNVVASTTQGTIQVAVIDEDGTTVATSSGSNGTIHIPSVHLWQPGAAYLYQLHASIIDSSKKTIDTYKLATGIRTVKVQGTQFLINDKPFYFTGFGKHEDTNIRGKGHDDAYMVHDFQLLHWMGANSFRTSHYPYAEEVMEYADRQGIVVIDETPAVGLAFSIGHGAQTSNPPATFSPDRINNKTREAHAQAIRELIHRDKNHPSVVMWSIANEPASNEDGAREYFAPLPKLARQLDPTRPVTFANVGLATYKADRIADLFDVLCLNRYFGWYTQTAELDEAEAALEEELRGWTEKYDKPIVMTEYGADTVAGLHSVMVTPWSEEFQVEMLDMYHRVFDRFEAMAGEQVWNFADFQTAVGVSEVDGNKKGVFTRDRKPKAAAHLLRKRWTNLHNGTAEGGKTFQ,val_MD_idx007024,laminarin +val_MD_idx003348,val,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWGCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLPLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ,val_MD_idx003348,l-tryptophan +val_WT_idx010975,val,OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,MTSFNREPLPDAVRTNGATPNPWWSNAVVYQIYPRSFQDTNGDGLGDLKGITSRLDYLADLGVDVLWLSPVYRSPQDDNGYDISDYRDIDPLFGTLDDMDELLAEAHKRGLKIVMDLVVNHTSDEHAWFEASKDKDDPHADWYWWRPARPGHEPGTPGAEPNQWGSYFGGSAWEYSPERGEYYLHQFSKKQPDLNWENPAVRRAVYDMMNWWLDRGIDGFRMDVITLISKRTDPNGRLPGETGSELQDLPVGEEGYSSPNPFCADGPRQDEFLAEMRREVFDGRDGFLTVGEAPGITAERNEHITDPANGELDMLFLFEHMGVDQTPESKWDDKPWTPADLETKLAEQQDAIARRGWASLFLDNHDQPRVVSRWGDDTSKTGRIRSAKALALLLHMHRGTPYVYQGEELGMTNAHFTSLDQYRDLESINAYHQRVEETGIRTSETMMRSLARYGRDNARTPMQWDDSTYAGFTMPDAPVEPWIAVNPNHTEINAADETDDPDSVYSFHKRLIALRHTDPVVAAGDYRRVETGNDRIIAFTRTLDERTILTVINLSPTQAAPAGELETMPDGTILIANTDDPVGNLKTTGTLGPWEAFAMETDPE,val_WT_idx010975,methanol +val_MD_idx001137,val,O=C(O)c1cc(O)nc(=O)n1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,MKPYQRQFIEFALNKQVLKFGEFTLQSGRKSPYFFNAGLFNTGRDLALLGRFYAEALVDSGIEFDLLFGPAYKGIPIATTTAVALAEHHDKDLPYCFNRKEAKDHGEGGSLVGSALQGRVMLVDDVITAGTAIRESMEIIQAHGATLAGVLISLDRQERGRGEISAIQEVERDYGCKVISIITLKDLIAYLEEKPDMAEHLAAVRAYREEFGV,val_MD_idx001137,nadph +val_MD_idx004628,val,NCc1ccccc1,MSNKCDVVVVGGGISGMAAAKLLHDSGLNVVVLEARDRVGGRTYTLRNQKVKYVDLGGSYVGPTQNRILRLAKELGLETYKVNEVERLIHHVKGKSYPFRGPFPPVWNPITYLDHNNFWRTMDDMGREIPSDAPWKAPLAEEWDNMTMKELLDKLCWTESAKQLATLFVNLCVTAETHEVSALWFLWYVKQCGGTTRIISTTNGGQERKFVGGSGQVSERIMDLLGDRVKLERPVIYIDQTRENVLVETLNHEMYEAKYVISAIPPTLGMKIHFNPPLPMMRNQMITRVPLGSVIKCIVYYKEPFWRKKDYCGTMIIDGEEAPVAYTLDDTKPEGNYAAIMGFILAHKARKLARLTKEERLKKLCELYAKVLGSLEALEPVHYEEKNWCEEQYSGGCYTTYFPPGILTQYGRVLRQPVDRIYFAGTETATHWSGLMEGAVEAGERAAREILHAMGKIPEDEIWQSEPESVDVPAQPITTTFLERHLPSVPGLLRLIGLTTIFSATALGFLAHKRGLLVRV,val_MD_idx004628,nadh +val_WT_idx006574,val,Oc1ccccc1O,MSVKNLGYMGFSVKDVPAWRSFMTHKLGLHEAIGDDTHALYRLDSRAWRIAVDKGDADDLAYAGYEVTDARDLAQMEEKLKQAGVAVTNDAALAKRRGVLGLISFSDPFGLPLEIYYGPSEVFDQPFASPTGVSGFLTGEQGLGHFVRCVPDPQKALAFYTDVLGFQLSDVIDIKAGPNFVVPAYFLHCNGRHHTIALAAFPLPRRIHHFMIEANSLDDVGLAYDRIAADDMITSTLGRHSNDHMVSFYAVTPSGFDVEFGWGARTVDASWTVVRHDAISVWGHKPVRHGALVPGQVVPTGETA,val_WT_idx006574,p-nitrophenyl butyrate +val_WT_idx003314,val,O=[N+]([O-])c1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1,MRNALFLIFISLCSVCKSSAQGYSNPVIPGFHPDPSVCKAGDDYYLVNSSFQYFPGVPLFHSKDLVHWEQIGNCLTRPSQLDLTNANSGSGIFAPTIRYNDGVFYMITTNVSGKGNFLVHTTDPRSEWSEPVWLEQGGIDPSLYFEDGKCFMVSNPDGYINLCEIDPMTGKQLSSSKRIWNGTGGRYAEGPHIYKKDGWYYLLISEGGTELGHKVTIARSRYIDGPYQGNPANPILTHANESGQSSPIQGTGHADLVEGTDGSWWMVCLAYRIMPGTHHTLGRETYLAPVRWDKDAWPVVNSNGTISLKMDVPTLPQQEMKGRPERIDFKEGKLSPEWIHLQNPEAKNYIFTKDGKLRLIATPVTLSDWKSPTFVALRQEHFDMEASAPVVLQKAGVNDEAGISVFMEFHSHYDLFVRQDKDRKRSVGLRYKLGEITHYAKEVSLPTDGEVELVVKSDINYYYFGYKVNGIYHDLGKMNTRYLSTETAGGFTGVVLGLYITSASKDSKAYADFEYFKYKGKPGENK,val_WT_idx003314,"(9z,11e)-(13s)-13-hydroperoxyoctadeca-9,11-dienoate" +val_MD_idx002685,val,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTNRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY,val_MD_idx002685,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +val_WT_idx000915,val,O=C(O)CC(=O)C(=O)O,MGLSTVYSPAGPRLVPAPLGRCRSAQPRRPRRAPLATVRCSVDATKQAQDGVATAVATEAPASRKECFGVFCTTYDLKAEDKTKSWRKLVNVAVSGAAGMISNHLLFKLASGEVFGQDQPIALKLLGSERSFQALEGVAMELEDSLYPLLREVSIGIDPYVVFQDVDWALLIGAKPRGPGMERAALLDINGQIFADQGKALNAVASRNDEVLVVGNPCNTNALICLKNAPNIPAKNFHALTRLDENRAKCQLALKAGVFYDKVSNVTIWGNHSTTQVPDFLNAKIDGRPVKEVIKDTKWLEEEFTLTVQKRGGVLIQKWGRSSAASTAVSIVDAIRSLVTPTPEGDWFSTGVYTTGNPYGIAEDIVFSMPCRSKGDGDYELASDVLMDDFLWERIKKSEAELLAEKKCVAHLTGEGNAFCDLPEDTMLPGEV,val_WT_idx000915,nadph +val_WT_idx002139,val,N=C(O)OP(=O)(O)O,MLFHLRTLLNNAALRNGHNFVVRNFRCGQPLQDKVQLKGRDLLTLKNFTGEEIKYMLWLSADLKFRIKQKGEYLPLLQGKSLGMIFEKRSTRTRLSTETGFALLGGHPCFLTTDDIHLGVNESLTDTARVLSSMTDAVLARVYKQSDLDLLAKEASIPIVNGLSDLYHPIQILADYLTLQEHYGSLKGLTLSWIGDGNNILHSIMMSAAKFGMHLQVATPKGYEPDPSITKMAEQYAKENGTKLSLTNDPLEAACGGNVLITDTWISMGQEEEKKKRLQAFQGYQVTMKTAKVAAPDWTFLHCLPRKPEEVDDEVFYSPRSLVSPEAENRKWTIMAVMVSLLTDYSPQLQKPKF,val_WT_idx002139,mn2+ +val_MD_idx007764,val,O=C(O)C(=O)C=CC=C(O)c1ccccc1,MTALTESSTSKFVKINEKGFSDFNIHYNEAGNGETVIMLHGGGPGAGGWSNYYRNVGPFVDAGYRVILKDSPGFNKSDAVVMDEQRGLVNARAVKGLMDALDIDRAHLVGNCMGGATALNFALEYPDRIGKLILMGPGGLGPSMFAPMPMEGIKLLFKLYAEPSYETLKQMLQVFLYDQSLITEELLQGRWEAIQRQPEHLKNFLISAQKAPLSTWDVTARLGEIKAKTFITWGRDDRFVPLDHGLKLLWNIDDARLHVFSKCGHWAQWEHADEFNRLVIDFLRHA,val_MD_idx007764,nitrocefin +val_WT_idx001707,val,COS(=O)(=O)[O-].C[n+]1c2ccccc2nc2ccccc21,MAAALRRGYKVLRSVSHFECRAQHTKPSLKQEPGLGFSFELTEQQKEFQTIARKFAREEIIPVAPDYDKSGEYPFPLIKRAWELGLINTHIPESCGGLGLGTFDACLITEELAYGCTGVQTAIEANSLGQMPVIIAGNDQQKKKYLGRMTEQPMMCAYCVTEPSAGSDVAGIKTKAEKKGDEYVINGQKMWITNGGKANWYFVLTRSNPDPKVPASKAFTGFIVEADTPGIHIGKKELNMGQRCSDTRGITFEDVRVPKENVLIGEGAGFKIAMGAFDRTRPTVAAGAVGLAQRALDEATKYALDRKTFGKLLVEHQGVSFLLAEMAMKVELARLSYQRAAWEVDSGRRNTYFASIAKAFAGDIANQLATDAVQIFGGYGFNTEYPVEKLMRDAKIYQIYEGTAQIQRLIIAREHIEKYKN,val_WT_idx001707,pyruvate +val_WT_idx012576,val,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MDIEAFRKAGYQAIDRICDYYYSLQNRPVVPSVQPGYLLDALPDSPPEQGEDFTVIADDYQKYILPGLTHWQHPSFFAYFPTACTFEGILGDLYSTSTANPGFNWLASPACTELEMVVMDWSAKLLGLSEHFLHSSGKGGGVIQTTASELALVVVVAARERYLRIHPDAKADELVIYTTTQTHSLGVKAGLVFGMECRALEVKAEDAYALRGATLKSALEEDEKRGKRPFILVATVGTTSSGAIDRLDEIGQVSEDYPSLWIHVDAAWAGVTLACPEYRGTAQLENINAYATSFGTNFHKWGLVNFDAALLWVKDRKDLTDALDVTPEFLRTKQGDAGAVVDFRNWHLGLGRRFRSLKVWFVLRSYGVEGFRNYIRQGIKLNEHFTSLIRASLDFSLVTAPSFALTVFRLTPAGASLTGSELNELNRAFYARLSSRHDIMLTQTVLNGVFCIRFAVGAARTQQEHIDTAWDLLQQEGAVAVQEYMQKISKDVQ,val_WT_idx012576,l-glutamine +val_MD_idx005455,val,OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,MANGYTYEDYQDTAKWLLSHTEQRPQVAVICGSGLGGLTNKLTQAQTFDYSEIPNFPESTVPGHAGRLVFGILNGRACVMMQGRFHMYEGYPFWKVTFPVRVFRLLGVETLVVTNAAGGLNPLFEVGDIMLIRDHINLPGFSGENPLRGPNEERFGVRFPAMSDAYDRDMRQKAHSTWKQMGEQRELQEGTYVMLGGPNFETVAECRLLQNLGADAVGMSTVPEVIVARHCGLRVFGFSLITNKVIMDYESQGKANHEEVLEAGKQAAQKLEQFVSLLMASIPVSGHTG,val_MD_idx005455,pyridoxal phosphate +val_MD_idx005741,val,N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O,MTRKQATIAVRSGLNDDEQYGCVVPPIHLSSTYNFTGFNEPRAHDFSRRGNPTRDVVQRALAELEGGAGAVLTNTGMSAIHLVTTVFLKPGDLLVAPHDCYGGSYRLFDSLAKRGCYRVLFVDQGDEQALRAALAEKPKLVLVESPSNPLLRVVDIAKICHLAREVGAVSVVDNTFLSPALQNPLALGADLVLHSCTKYLNGHSDVVAGVVIAKDPDVVTELAWWANNIGVTGGAFDSYLLLRGLRTLVPRMELAQRNAQAIVKYLQTQPLVKKLYHPSLPENQGHEIAARQQKGFGAMLSFELDGDEQTLRRFLGGLSLFTLAESLGGVESLISHAATMTHAGMAPEARAAAGISETLLRISTGIEDGEDLIADLENGFRAANKG,val_MD_idx005741,atp +val_WT_idx004224,val,C[C@@H](O)[C@H](N)C(=O)O,MMSGEPLHVKTPIRDSMALSKMAGTSVYLKMDSAQPSGSFKIRGIGHFCKRWAKQGCAHFVCSSAGNAGMAAAYAARQLGVPATIVVPSTTPALTIERLKNEGATVKVVGELLDEAFELAKALAKNNPGWVYIPPFDDPLIWEGHASIVKELKETLWEKPGAIALSVGGGGLLCGVVQGLQEVGWGDVPVIAMETFGAHSFHAATTAGKLVSLPKITSVAKALGVKTVGAQALKLFQEHPIFSEVISDQEAVAAIEKFVDDEKILVEPACGAALAAVYSHVIQKLQLEGNLRTPLPSLVVIVCGGSNISLAQLRALKEQLGMTNRLPK,val_WT_idx004224,fad +val_MD_idx007852,val,N[C@@H](Cc1ccc(O)cc1)C(=O)O,MEKSNRSLKDLDLNALFIGDKAENGQLYKDLLNKLVDEHLGWRKNYIPSDPNMIGPEDQNSPAFKKTVGHMKTVLDQLSERIRTESVPWHSAGRYWGHMNSETLMPALLAYNYAMLWNGNNVAYESSPATSQMEEEVGQEFARLMGYDYGWGHIVADGSLANLEGLWYARNIKSLPFAMKEVNPELVAGKSDWELLNMPTKEIMDLLENAGSQIDEVKKRSARSGKNLQRLGKWLVPQTKHYSWMKAADIIGIGLDQVVPVPIDSNYRMDIQALESIIRKYAAEKTPILGVVGVAGSTEEGAVDGIDKIVALRQKLQKEGIYFYLHVDAAYGGYARALFLDEDDQFIPYKNLQKVHAENHVFTEDKEYIKPEVYAAYKAFDQAESITIDPHKMGYVPYSAGGIVIQDIRMRDTISYFATYVFEKGADIPALLGAYILEGSKAGATAASVWAAHHTLPLNVTGYGKLEGASIEGAHRYYDFLKNLKFEVAGKRISVHPLISPDFNMVDYVLKEDGNDDLIEMNRLNHAFYEQASYVKGSLYGKEYIVSHTDFAIPDYGDSPLAFVESLGFSEVEWRHAGKVTIIRAAVMTPYMNQRENFDYFAPRIKKAIQADLEKVYASVNQKENV,val_MD_idx007852,nitrocefin +val_WT_idx009307,val,C[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(O)nc(=N)[nH]c43)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)C1=O,MSDLPRISVAAPRLDGNERDYVLECMDTTWISSVGRFIVEFEKAFADYCGVKHAIACNNGTTALHLALVAMGIGPGDEVIVPSLTYIASANSVTYCGATPVLVDNDPRTFNLDAAKLEALITPRTKAIMPVHLYGQICDMDPILEVARRHNLLVIEDAAEAVGATYRGKKSGSLGDCATFSFFGNKIITTGEGGMITTNDDDLAAKMRLLRGQGMDPNRRYWFPIVGFNYRMTNIQAAIGLAQLERVDEHLAARERVVGWYEQKLARLGNRVTKPHVALTGRHVFWMYTVRLGEGLSTTRDQVIKDLDALGIESRPVFHPMHIMPPYAHLATDDLKIAEACGVDGLNLPTHAGLTEADIDRVIAALDQVLV,val_WT_idx009307,l-lysine +val_WT_idx004100,val,O=C=O,MLFSALLLEVIWILAADGGQHWTYEGPHGQDHWPASYPECGNNAQSPIDIQTDSVTFDPDLPALQPHGYDQPGTEPLDLHNNGHTVQLSLPSTLYLGGLPRKYVAAQLHLHWGQKGSPGGSEHQINSEATFAELHIVHYDSDSYDSLSEAAERPQGLAVLGILIEVGETKNIAYEHILSHLHEVRHKDQKTSVPPFNLRELLPKQLGQYFRYNGSLTTPPCYQSVLWTVFYRRSQISMEQLEKLQGTLFSTEEEPSKLLVQNYRALQPLNQRMVFASFIQAGSSYTTGEMLSLGVGILVGCLCLLLAVYFIARKIRKKRLENRKSVVFTSAQATTEA,val_WT_idx004100,butanal +val_WT_idx001704,val,CCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MALRGVSVRLLSRGPGLHVLRTWVSSAAQTEKGGRTQSQLAKSSRPEFDWQDPLVLEEQLTTDEILIRDTFRTYCQERLMPRILLANRNEVFHREIISEMGELGVLGPTIKGYGCAGVSSVAYGLLARELERVDSGYRSAMSVQSSLVMHPIYAYGSEEQRQKYLPQLAKGELLGCFGLTEPNSGSDPSSMETRAHYNSSNKSYTLNGTKTWITNSPMADLFVVWARCEDGCIRGFLLEKGMRGLSAPRIQGKFSLRASATGMIIMDGVEVPEENVLPGASSLGGPFGCLNNARYGIAWGVLGASEFCLHTARQYALDRMQFGVPLARNQLIQKKLADMLTEITLGLHACLQLGRLKDQDKAAPEMVSLLKRNNCGKALDIARQARDMLGGNGISDEYHVIRHAMNLEAVNTYEGTHDIHALILGRAITGIQAFTASK,val_WT_idx001704,nadh +val_WT_idx003926,val,C/C(=C/C=C(\O)C(=O)O)C(=O)CC[C@@H]1C(=O)CC[C@]2(C)C(=O)CC[C@@H]12,MTATEELTFESTSRFAEVDVDGPLKLHYHEAGVGNDQTVVLLHGGGPGAASWTNFSRNIAVLARHFHVLAVDQPGYGHSDKRAEHGQFNRYAAMALKGLFDQLGLGRVPLVGNSLGGGTAVRFALDYPARAGRLVLMGPGGLSINLFAPDPTEGVKRLSKFSVAPTRENLEAFLRVMVYDKNLITPELVDQRFALASTPESLTATRAMGKSFAGADFEAGMMWREVYRLRQPVLLIWGREDRVNPLDGALVALKTIPRAQLHVFGQCGHWVQVEKFDEFNKLTIEFLGGGR,val_WT_idx003926,3-phospho-d-glyceroyl phosphate +val_WT_idx013816,val,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS,MSKDTSVLLEEKRVFKPHYTVVEEAHIKNWEAELEKGKDHENYWAEKAERLEWFRKWDRVLDESNRPFYRWFVNGKINMTYNAVDRWLDTDKRNQVAILYVNERGDERKLTYYELYREVSRTANALKSLGIKKGDAVALYLPMCPELVVSMLACAKIGAVHSVIYSGLSVGALVERLNDARAKIIITADGTYRRGGVIKLKPIVDEAILQCPTIETTVVVKHTDIDIEMSDISGREMLFDKLIEGEGDRCDAEEMDAEDPLFILYTSGSTGKPKGVLHTTGGYMVGVASTLEMTFDIHNGDLWWCTADIGWITGHSYVVYGPLLLGTTTLLYEGAPDYPDPGVWWSIVEKYGVTKFYTAPTAIRHLMRFGDKHPKRYNLESLKILGTVGEPINPEAWMWYYRNIGREKCPIIDTWWQTETGMHLIAPLPVTPLKPGSVTKPLPGIEADVVDENGDPVPLGKGGFLVIRKPWPAMFRTLFNDEQRYIDVYWKQIPGGVYTAGDMARKDEDGYFWIQGRSDDVLNIAGHRIGTAEVESVFVAHPAVAEAAVIGKADPIKGEVIKAFLILKKGHKLNAALIEELKRHLRHELGPVAVVGEMVQVDSLPKTRSGKIMRRILRAREEGEDLGDTSTLEE,val_WT_idx013816,udp-alpha-d-galactofuranose +val_WT_idx010940,val,COP(=O)(OC)Oc1ccc([N+](=O)[O-])cc1,MRIPLVGKDSIESKDIGFTLIHEHLRVFSEAVRQQWPHLYNEDEEFRNAVNEVKRAMQFGVKTIVDPTVMGLGRDIRFMEKVVKATGINLVAGTGIYIYIDLPFYFLNRSIDEIADLFIHDIKEGIQGTLNKAGFVKIAADEPGITKDVEKVIRAAAIANKETKVPIITHSNAHNNTGLEQQRILTEEGVDPGKILIGHLGDTDNIDYIKKIADKGSFIGLDRYGLDLFLPVDKRNETTLRLIKDGYSDKIMISHDYCCTIDWGTAKPEYKPKLAPRWSITLIFEDTIPFLKRNGVNEEVIATIFKENPKKFFS,val_WT_idx010940,"2,6-dimethyl-1,4-benzoquinone" +val_MD_idx005335,val,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2[nH]1,MSLVVFPFKHEHPEVLLHNVRVAAAHPRVHEVLCIGYERDQTYEAVERAAPEISRATGTPVSVRLQERLGTLGPGKGDGMNTALRYFLEETQWERIHFYDADITSFGPDWITKAEEAADFGYGLVRHYFPRASTDAMITWMITRTGFALLWPHTELSWIEQPLGGELLMRREVAAMLYEDERVRRRSDWGIDTLYTFVTVQQGVSIYECYIPEGKAHRLYGGLDDLRTMLVECFAAIQSLQHEVVGQPAIHRQEHPHRVPVHIAERVGYDVEATLHRLMQHWTPRQVELLELFTTPVREGLRTCQRRPAFNFMDEMAWAATYHVLLEHFQPGDPDWEELLFKLWTTRVLNYTMTVALRGYDYAQQYLYRMLGRYRYQAALENGRGHPVPPRAALSTA,val_MD_idx005335,reduced glutathione +val_WT_idx013754,val,O=C(/C=C/c1ccc(O)cc1)c1c(O)cc(O)cc1O,MATISAVQVEFLEFPAVVTSPASGKTYFLGGAGERGLTIEGKFIKFTGIGVYLEDKAVPSLAAKWKGKTSEELVHTLHFYRDIISGPFEKLIRGSKILPLAGAEYSKKVMENCVAHMKSVGTYGDAEAAAIEKFAEAFKNVNFAPGASVFYRQSPDGILGLSFSEDATIPEKEAAVIENKAVSAAVLETMIGEHAVSPDLKRSLASRLPAVLSHGIIV,val_WT_idx013754,hydroquinone +val_MD_idx006942,val,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O,MAKIIFPEDFIWGAATSSYQIEGAFNEDGKGESIWDRFSHTPGKIENGDTGDIACDHYHLYREDIELMKEIGIRSYRFSTSWPRILPEGKGRVNQKGLDFYKRLVDNLLKANIRPMITLYHWDLPQALQDKGGWTNRDTAKYFAEYARLMFEEFNGLVDLWVTHNEPWVVAFEGHAFGNHAPGTKDFKTALQVAHHLLLSHGMAVDIFREEDLPGEIGITLNLTPAYPAGDSEKDVKAASLLDDYINAWFLSPVFKGSYPEELHHIYEQNLGAFTTQPGDMDIISRDIDFLGITYYSRMVVRHKPGDNLFNAEVVKMEDRPSTEMGWEIYPQGLYDILVRVNKEYTDKPLYITENGAAFDDKLTEEGKIHDEKRINYLGDHFKQAYKALKDGVPLRGYYVWSLMDNFEWAYGYSKRFGLIYVDYENGNRRFLKDSALWYREVIEKGQVEAN,val_MD_idx006942,p-nitrophenyl-beta-d-glucoside +val_WT_idx005048,val,COc1cc(/C=C/C=O)cc(OC)c1O,MGSLETERKIVGWAATDSTGHLAPYTYSLRDTGPEDVFIKVISCGICHTDIHQIKNDLGMSHYPMVPGHEVVGEVVEVGSDVTKFKAGDVVGVGVIVGSCKNCHPCKSELEQYCNKKIWSYNDVYTDGKPTQGGFAESMVVDQKFVVRIPDGMSPEQAAPLLCAGLTVYSPLKHFGLKQSGLRGGILGLGGVGHMGVKVAKAMGHHVTVISSSDKKREEAMEHLGADEYLVSSDVESMQKAADQLDYIIDTVPVVHPLEPYLSLLKLDGKLILMGVINTPLQFVSPMVMLGRKSITGSFIGSMKETEEMLEFCKEKGLASMIEVIKMDYINTAFERLEKNDVRYRFVVDVAGSKLIP,val_WT_idx005048,l-serine +val_MD_idx008433,val,Nc1ncnc2c1ncn2C1O[C@H](COP(=O)(O)OC(=O)CCC(=O)O)[C@@H](O)[C@H]1O,MIERYSRPEMSAIWTDENRFQAWLEVEILACEAWAELGVIPKEDVKVMRENASFDINRILEIEKDTRHDVVAFTRAVSESLGEERKWVHYGLASTDVVDTALSYLLKQANDILLKDLERFVDIIKEKAKEHKYTVMMGRTHGVHAEPTTFGLKLALWHEEMKRNLERFKQAKAGIEVGKISGAVGTYANIDPFVEQYVCEKLGLKAAPISTQTLQRDRHADYMATLALIATSIEKFAVEIRGLQKSETREVEEFFAKGQKGSSAMPHKRNPIGSENMTGMARVIRGYMMTAYENVPLWHERDISHSSAERIILPDATIALNYMLNRFSNIVKNLTVFPENMKRNMDRTLGLIYSQRVLLALIDTGLTREEAYDTVQPKAMEAWEKQVPFRELVEAEEKITSRLSPEKIADCFDYNYHLKNVDLIFERLGLA,val_MD_idx008433,2-phospho-d-glycerate +val_WT_idx000088,val,O=C(O)CCCCCCCCCCCCCCCO,MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAAGICRSDEHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRICKNPESNYCLKNDLGNPRGTLQDGTRRFTCSGKPIHHFVGVSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSINPMLLLTGRTWKGAIFGGFKSKESVPKLVADFMAKKFSLDALITNILPFEKINEGFDLLRSGKSIRTVLTF,val_WT_idx000088,nad+ +val_WT_idx003962,val,NCCCC[C@H](N)C(=O)O,MKNFRLSEKEVKTLAKRIPTPFLVASLDKVEENYQFMRRHLPRAGVFYAMKANPTPEILSLLAGLGSHFDVASAGEMEILHELGVDGSQMIYANPVKDARGLKAAADYNVRRFTFDDPSEIDKMAKAVPGADVLVRIAVRNNKALVDLNTKFGAPVEEALDLLKAAQDAGLHAMGICFHVGSQSLSTAAYEEALLVARRLFDEAEEMGMHLTDLDIGGGFPVPDAKGLNVDLAAMMEAINKQIDRLFPDTAVWTEPGRYMCGTAVNLVTSVIGTKTRGEQPWYILDEGIYGCFSGIMYDHWTYPLHCFGKGNKKPSTFGGPSCDGIDVLYRDFMAPELKIGDKVLVTEMGSYTSVSATRFNGFYLAPTIIFEDQPEYAARLTEDDDVKKKAAV,val_WT_idx003962,acetaldehyde +val_WT_idx004578,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKGEALKIIEEVLAQGRTAMVEYEAKQVLKAYGLPVPEEKLAKTLDEALKYAEEIGYPVAMKLMSPQILHKSDAKVVMLNIKSPEELKKKWEEIHENARKYRPDAEIFGVLIAPMLKPGREVIIGVTEDPQFGHAIMFGLGGIFVEILKDVTFRIIPITEKDARKMITEIKAYPILAGARGEEPADIEAIVDMLLKVSKLVDDLKDYIKEMDLNPVFVYRKGEGAVVVDARIILKG,val_WT_idx004578,o2 +val_WT_idx003169,val,C=CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,MAIPKAHYSLAVLVLLFVVVSSSQKVCNPECKAKEPFHCDNTHAFNRSGFPKNFTFGAATSAYQIEGAAHRALNGWDYFTHRYPEKVPDRSSADLACDSYDLYKDDVKLLKRMNVQAYRLSIAWSRVLPKGRLTGGVDENGITYYNNLINELKANGIEPYVTIFHWDVPQTLEDEYGGFLSTRIVEDYTNYAELLFQRFGDRVKFWITLNQPLSLALKGYGNGSYPPGRCTGCELGGDSGVEPYTVAHNQLLAHAKTVSLYRKRYQKFQGGKIGTTLIGRWFVPLNEFSELDKAAAKRAFDFFVGWFLDPLVYGKYPTIMREMVGDRLPEFTPEESALVKGSLDFLGLNYYVSQYATDAPPPTQPNAITDARVTLGFYRNGSPIGVVASSFVYYPPGFRQILNYIKDNYKNPLTYITENGVADLDLGNVTLATALADNGRIQNHCSHLSCLKCAMKDGCNVAGYFAWSLMDNYEFGNGYTLRFGMNWVNFTNPADRKEKASGKWFSKFLAK,val_WT_idx003169,h2o2 +val_WT_idx000932,val,[Mn+2],MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKEAIAEKRASWRKATENGFKVGTYEELIPQADLVINLTPDKQHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG,val_WT_idx000932,nadph +val_MD_idx008118,val,O=C(O)CC(C(=O)O)C(O)C(=O)O,MSAYQNEIKAVAALKEKNGSSWSAINPEYAARMRIQNRFKTGLDIAKYTAAIMRKDMAEYDADSSVYTQSLGCWHGFIGQQKLISIKKHLKTTNKRYLYLSGWMVAALRSDFGPLPDQSMHEKTAVSGLIEELYTFLRQADARELDLLFTGLDAARAAGDKAKEAELLAQIDNFETHVVPIIADIDAGFGNAEATYLLAKKMIEAGACCIQIENQVSDEKKCGHQDGKVTVPHIDFLAKINAVRYAFLELGVDDGVIVARTDSLGAGLTKQIAVTNEPGDLGDLYNSFLDCEEISESELGNGDVVIKREGKLLRPKRLASNLFQFRKGTGEDRCVLDCITSLQNGADLLWIETEKPHVGQIKAMVDRIREVIPNAKLVYNNSPSFNWTLNFRQQVFDAFVAEGKDVSAYDRNKLMSVEYDDTELAKVADEKIRTFQRDGSAHAGIFHHLITLPTYHTAALSTDNLAKGYFADEGMLAYVKGVQRQELRQGIACVKHQNMAGSDIGDNHKEYFAGEAALKASGKDNTMNQFH,val_MD_idx008118,l-dopa +val_WT_idx004896,val,O[C@H]1C=CC=C[C@@H]1O,MGLFAGKGVLVTGGARGIGRAIAQAFAREGALVALCDLRPEGKEVAEAIGGAFFQVDLEDERERVRFVEEAAYALGRVDVLVNNAAIAAPGSALTVRLPEWRRVLEVNLTAPMHLSALAAREMRKVGGGAIVNVASVQGLFAEQENAAYNASKGGLVNLTRSLALDLAPLRIRVNAVAPGAIATEAVLEAIALSPDPERTRRDWEDLHALRRLGKPEEVAEAVLFLASEKASFITGAILPVDGGMTASFMMAGRPV,val_WT_idx004896,"5,6,7,8-tetrahydrofolate" +val_WT_idx010148,val,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2[nH]1,MLLKIKRVPTVVSNYQKDETVEEGGCGRNCLSKCCINGARLPLYTCKNLDKSVGENTESPVTFLESLVIGEWEDRFQRGLFRYDVTACETKVIPGKYGFIAQLNEGRHLKKRPTEFRVDKVLQPFDGNKFNFTKVGQEELLFQFKASTNDDDSEIQFLASMPLDADNSPSVVAINVSPIEYGHVLLIPRVLDCLPQRIDHKSLLLALQMAAEADNPYFRLGYNSLGAFATINHLHFQAYYLAMQFPIEKASSLKITTTNNGVKISKLLNYPVRGLLVEGGNTIKDLADTVSDASVCLQNNNIPFNILISDSGKRIFLLPQCYAEKQALGEVSSTLLDTQVNPAVWEMSGHMVLKRKEDYEGASEEKAWRLLAEVSLSEERFREVNTMIFDAIGFSSHEEEEEEELEEQNSMNGGSFTIVHCPSVKEEAVSN,val_WT_idx010148,isatin +val_WT_idx004780,val,OCc1ccccc1,MKAAVLHEFGQSLQIEEVDIPTPGAGEIVVKMQASGVCHTDLHAVEGDWPVKPSPPFIPGHEGVGLITAVGEGVTHVKEGDRVGVAWLYSACGHCTHCLGGWETLCESQQNSGYSVNGSFAEYVLANANYVGIIPESVDSIEIAPVLCAGVTVYKGLKMTDTKPGDWVVISGIGGLGHMAVQYAIAMGLNVAAVDIDDDKLAFAKKLGAKVTVNAKNTDPAEYLQKEIGGAHGALVTAVSAKAFDQALSMLRRGGTLVCNGLPPGDFPVSIFDTVLNGITIRGSIVGTRLDLQESLDMAAAGKVKATVTAEPLENINDIFERMRQGKIEGRIVIDYTM,val_WT_idx004780,s-adenosyl-l-methionine +val_WT_idx003362,val,NCC(O)=NCC(=O)O,MATLRVSSLFASSSSSLHSNPSVFTKYQSSPKWAFSFPVTPLCSKRSKRIVHCIAGDTLGLTRPNESDAPKISIGAKDTAVVQWQGDLLAIGATENDMARDENSKFKNPLLQQLDSELNGLLSAASSEEDFSGKSGQSVNLRFPGGRITLVGLGSSASSPTSYHSLGQAAAAAAKSSQARNIAVALASTDGLSAESKINSASAIATGVVLGSFEDNRFRSESKKSTLESLDILGLGTGPEIERKIKYAEHVCAGVILGRELVNAPANIVTPAVLAEEAKKIASTYSDVISVNILDAEQCKELKMGAYLAVAAAATENPPYFIHLCFKTPTKERKTKLALVGKGLTFDSGGYNLKVGAGSRIELMKNDMGGAAAVLGAAKALGEIRPSRVEVHFIVAACENMISAEGMRPGDIVTASNGKTIEVNNTDAEGRLTLADALIYACNQGVEKIIDLATLTGAIMVALGPSVAGAFTPNDDLAREVVEAAEASGEKLWRMPMEESYWESMKSGSGDMINTGPGNGGAITGALFLKQFVDEKVQWLHLDVAGPVWSDEKKNATGYGVSTLVEWVLRN,val_WT_idx003362,l-tryptophan +val_MD_idx004988,val,C=C(O[C@H]1C=CC=C(C(=O)[O-])[C@@H]1O)C(=O)[O-],MSVSAFNRRWAAVILEALTRHGVRHICIAPGSRSTPLTLAAAENSAFIHHTHFDERGLGHLALGLAKVSKQPVAVIVTSGTAVANLYPALIEAGLTGEKLILLTADRPPELIDCGANQAIRQPGMFASHPTHSISLPRPTQDIPARWLVSTIDHALGTLHAGGVHINCPFAEPLYGEMDDTGLSWQQRLGDWWQDDKPWLREAPRLESEKQRDWFFWRQKRGVVVAGRMSAEEGKKVALWAQTLGWPLIGDVLSQTGQPLPCADLWLGNAKATSELQQAQIVVQLGSSLTGKRLLQWQASCEPEEYWIVDDIEGRLDPAHHRGRRLIANIADWLELHPAEKRQPWCVEIPRLAEQAMQAVIARRDAFGEAQLAHRICDYLPEQGQLFVGNSLVVALIDALSQLPAGYPVYSNRGASGIDGLLSTAAGVQRASGKPTLAIVGDLSALYDLNALALLRQVSAPLVLIVVNNNGGQIFSLLPTPQSERERFYLMPQNVHFEHAAAMFELKYHRPQNWQELETAFADAWRTPTTTVIEMVVNDTDGAQTLQQLLAQVSHL,val_MD_idx004988,acetyl-coa +val_WT_idx004034,val,O=C(CO)COP(=O)(O)O,MSKIFDFVKPGVITGDDVQKVFQVAKENNFALPAVNCVGTDSINAVLETAAKVKAPVIVQFSNGGASFIAGKGVKSDVPQGAAILGAISGAHHVHQMAEHYGVPVILHTDHCAKKLLPWIDGLLDAGEKHFAATGKPLFSSHMIDLSEESLQENIEICSKYLERMSKIGMTLEIELGCTGGEEDGVDNSHMDASALYTQPEDVDYAYTELSKISPRFTIAASFGNVHGVYKPGNVVLTPTILRDSQEYVSKKHNLPHNSLNFVFHGGSGSTAQEIKDSVSYGVVKMNIDTDTQWATWEGVLNYYKANEAYLQGQLGNPKGEDQPNKKYYDPRVWLRAGQTSMIARLEKAFQELNAIDVL,val_WT_idx004034,nadp+ +val_WT_idx004271,val,N[C@@H](CCC(O)=N[C@@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(O)=NCC(=O)O)C(=O)O,MAEPQPPSGGLTDEAALSCCSDADPSTKDFLLQQTMLRVKDPKKSLDFYTRVLGMTLIQKCDFPIMKFSLYFLAYEDKNDIPKEKDEKIAWALSRKATLELTHNWGTEDDETQSYHNGNSDPRGFGHIGIAVPDVYSACKRFEELGVKFVKKPDDGKMKGLAFIQDPDGYWIEILNPNKMATLM,val_WT_idx004271,fumarate +val_MD_idx009098,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKTAHWADFYAEKIKKEKGPKNLYTVASGITPSGTVHIGNFREVISVDLVARALRDSGSKVRFIYSWDNYDVFRKVPKNMPEQELLTTYLRQAITRVPDTRSHKTSYARANEIEFEKYLPVVGINPEFIDQSKQYTSNAYASQIKFALDHKKELSEALNEYRTSKLEENWYPISVFCTKCNRDTTTVNNYDNHYSVEYSCECGNQESLDIRTTWAIKLPWRIDWPMRWKYEKVDFEPAGKDHHSSGGSFDTSKNIVKIFQGSPPVTFQFDFISIKGRGGKISSSSGDVISLKDVLEVYTPEVTRFLFAATKPNTEFSISFDLDVIKIYEDYDKFERIYYGVEDVKEEKKRAFKRIYELSQPYMPSKRIPYQVGFRHLSVISQIFENNINKILNYLKNVQEDQKDKLINKINCAINWIRDFAPEDFKFSLRSKFDNMEILEENSKKAINELLDFLKKNFEVATEQDIQNEIYKISRENNIEPALFFKQIYKILIDKEKGPKLAGFIKIIGIDRFEKITSKYV,val_MD_idx009098,"2-hydroxy-2,4-pentadienoate" +val_MD_idx006009,val,C[C@@H](O)[C@H](N)C(=O)O,MRAHYSYLKGDNVAVAQCPASCGELIQGWILGSEKLVSCPVDWYSTVAVTAAPPLINERPLSRAMVERVLAHWQYPAHWSNEIRVDVRSSIPVAKGMASSTADIAATAVATAHHLGHSLDETTLAQLCVSIEPTDSTVFHQLTLFDHNNAATQIACEPPPPIDLLVLESPVTLRTQDYHRLPRQQKLIASSATLQQAWNLVQEACITQNPLRLGEAATLSAIASQTLLPKPGFTALLSLVEECDLYGLNVAHAGSVVGLMLDRKRHDIARLKGKLAEKKLTRHWPKQHLLKMVTGGVKLQ,val_MD_idx006009,atp +val_MD_idx002434,val,CC(C)C[C@H](N)C(=O)O,MQEQYRPEEIESKVQLHWDEKRTFEVTEDESKEKYYCLSMLPYPSGRLHMGHVRNYTIGDVIARYQRMLGKNVLQPIGWDAFGLPAEGAAVKNNTAPAPWTYDNIAYMKNQLKMLGFGYDWSRELATCTPEYYRWEQKFFTELYKKGLVYKKTSAVNWCPNDQTVLANEQVIDGCCWRCDTKVERKEIPQWFIKITAYADELLNDLDKLDHWPDTVKTMQRNWIGRSEGVEITFNVNDYDNTLTVYTTRPDEFMGCTYLAVAAGHPLAQKAAENNPELAAFIDECRNTKVAEAEMATMEKKGVDTGFKAVHPLTGEEIPVWAANFVLMEYGTGAVMAVPGHDQRDYEFASKYGLNIKPVILAADGSEPDLSQQALTEKGVLFNSGEFNGLDHEAAFNAIADKLTAMGVGERKVNYRLRDWGVSRQRYWGAPIPMVTLEDGTVMPTPDDQLPVILPEDVVMDGITSPIKADPEWAKTTVNGMPALRETDTFDTFMESSWYYARYTCPQYKEGMLDSEAANYWLPVDIYIGGIEHAIMHLLYFRFFHKLMRDAGMVNSDEPAKQLLCQGMVLADAFYYVGENGERNWVSPVDAIVERDEKGRIVKAKDAAGHELVYTGMSKMSKSKNNGIDPQVMVERYGADTVRLFMMFASPADMTLEWQESGVEGANRFLKRVWKLVYEHTAKGDVAALNVDALTENQKALRRDVHKTIAKVTDDIGRRQTFNTAIAAIMELMNKLAKAPTDGEQDRALMQEALLAVVRMLNPFTPHICFTLWQELKGEGDIDNAPWPVADEKAMVEDSTLVVVQVNGKVRAKITVPVDATEEQVRERAGQEHLVAKYLDGVTVRKVIYVPGKLLNLVVG,val_MD_idx002434,3-phosphohydroxypyruvate +val_WT_idx003684,val,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)Cc3cccs3)[C@H]2SC1,MNVIIKAVVTASTLLMVSFSSFETSAQSPLLKEQIESIVIGKKATVGVAVWGPDDLEPLLINPFEKFPMQSVFKLHLAMLVLHQVDQGKLDLNQTVIVNRAKVLQNTWAPIMKAYQGDEFSVPVQQLLQYSVSHSDNVACDLLFELVGGPAALHDYIQSMGIKETAVVANEAQMHADDQVQYQNWTSMKGAAEILKKFEQKTQLSETSQALLWKWMVETTTGPERLKGLLPAGTVVAHKTGTSGIKAGKTAATNDLGIILLPDGRPLLVAVFVKDSAESSRTNEAIIAQVAQTAYQFELKKLSALSPN,val_WT_idx003684,valencene +val_MD_idx005719,val,C=C(C)CCOP(=O)(O)OP(=O)(O)O,MFPIKKRKAIKNNNINAAQIPKHIAIIMDGNGRWAKQKKMPRIKGHYEGMQTVKKITRYASDLGVKYLTLYAFSTENWSRPKDEVNYLMKLPGDFLNTFLPELIEKNVKVETIGFIDDLPDHTKKAVLEAKEKTKHNTGLTLVFALNYGGRKEIISAVQLIAERYKSGEISLDEISETHFNEYLFTANMPDPELLIRTSGEERLSNFLIAQCSYSEFVFIDEFWPDFNEESLAQCISIYQNRHRRFGGL,val_MD_idx005719,atp +val_WT_idx011900,val,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)Cc3cccs3)[C@H]2SC1,MELPNIMHPVAKLSTALAAALMLSGCMPGEIRPTIGQQMETGDQRFGDLVFRQLAPNVWQHTSYLDMPGFGAVASNGLIVRDGGRVLVVDTAWTDDQTAQILNWIKQEINLPVALAVVTHAHQDKMGGMDALHAAGIATYANALSNQLAPQEGMVAAQHSLTFAANGWVEPATAPNFGPLKVFYPGPGHTSDNITVGIDGTDIAFGGCLIKDSKAKSLGNLGDADTEHYAASARAFGAAFPKASMIVMSHSAPDSRAAITHTARMADKLR,val_WT_idx011900,6-methyltetrahydropterin +val_WT_idx013537,val,O=C(O)[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,MRVLEDDMFPSTPGKVKIERATAMNRQLHRCFASTSTMFLWALFLVAMTASYLSFQSFVDTSSKYFAASWGGLHWERQIRASAAPRRPPGSAAGAGMSVLVTGAAGFVGTHCSLALRKRGDGVVGIDNFNSYYDPSLKKARRSLLASHGVFVIEGDINDGRLLAKLFDVVPFTHVLHLAAQAGVRYAMENPASYVHSNIAGLVTLLEACKDADPQPAIVWASSSSVYGLNDKVPFTESDRTDQPASLYAATKKAGEEITHTYNHIYGLSITGLRFFTVYGPWGRPDMAYFSFTRNILQGKPITVYRGKNRVDLARDFTYIDDIVKGCLGSLDTAGKSTGTGGKKRGPAPYRIFNLGNTSPVTVPNLVSILEKHLRVKAKKNVVEMPGNGDVPFTHANISLARQQLGYKPTTNLDVGLKKFVKWYLSYYGYTRGSKNL,val_WT_idx013537,ribostamycin +val_WT_idx001121,val,COc1cccc(OC)c1O,MDRRGFNRRVLLGGVAATTSLSIAPEAVSAPESAGTAAAAGAAPAGGEVRRVTMYAERLAGGQMGYGLEKGKASIPGPLIELNEGDTLHVEFENTMDVPVSLHVHGLDYEISSDGTKQNKSHVEPGGTRTYTWRTHEPGRRADGTWRAGSAGYWHYHDHVVGTEHGTGGIRNGLYGPVIVRRKGDVLPDATHTIVFNDMTINNRPAHTGPNFEATVGDRVEIVMITHGEYYHTFHMHGHRWADNRTGMLTGPDDPSQVIDNKICGPADSFGFQIIAGEGVGAGAWMYHCHVQSHSDMGMVGLFLVKKPDGTIPGYDPQEHAH,val_WT_idx001121,nadph +val_MD_idx001398,val,CC(=O)[O-],MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLANPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,val_MD_idx001398,phenylglyoxal +val_WT_idx012770,val,N#C[C@H](O)c1ccccc1,MAGTGGGAEEFQLRGVLWGKAYSWKITGTTIDKVWSIVGDYVRVDNWVSSVVKSSHVVSGDANKTGCVRRFVCYPASEGESETVDYSELIHMNAAAHQYMYMIVGGNITGFSLMKNYVSNISLNSLPEADGGGVIFHWSFTAEPASNLTEQKCIEIVFPLYTTALKDLCTHLSIPESSVTLLGD,val_WT_idx012770,nadph +val_WT_idx003533,val,CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(=N)[nH]1,MRFTLLAFALAVALPAAHASAAEAPLPQLRAYTVDASWLQPMAPLQVADHTWQIGTEDLTALLVQTAEGAVLLDGGMPQMAGHLLDNMKLRGVAPQDLRLILLSHAHADHAGPVAELKRRTGAHVAANAETAVLLARGGSNDLHFGDGITYPPASADRIIMDGEVVTVGGIAFTAHFMPGHTPGSTAWTWTDTRDGKPVRIAYADSLSAPGYQLKGNPRYPRLIEDYKRSFATVRALPCDLLLTPHPGASNWNYAAGSKASAEALTCNAYADAAEKKFDAQLARETAGTR,val_WT_idx003533,acetophenone +val_MD_idx005225,val,CCC(=O)C(=O)O,MTKVETRLEILDVTLRDGEQTRGVSFSTSEKLNIAKFLLQKLNVDRVEIASARVSKGELETVQKIMEWAATEQLTERIEIAGFVDGNKTVDWIKDSGAKVLNLLTKGSLHHLEKQLGKTPKEFFTDVSFVIEYAIKSGLKINVYLEDWSNGFRNSPDYVKSLVEHLSKEHIERIFLPDTLGVLSPEETFQGVDSLIQKYPDIHFEFHGHNDYDLSVANSLQAIRAGVKGLHASINGLGERAGNTPLEALVTTIHDKSNSKTNINEIAITEASRLVEVFSGKRISANRPIVGEDVFTQTAGVHADGDKKGNLYANPILPERFGRKRSYALGKLAGKASISENVKQLGMVLSEVVLQKVLERVIELGDQNKLVTPEDLPFIIADVSGRTGEKVLTIKSCNIHSGIGIRPHAQIELEYQGKIHKEISEGDGGYDAFMNALTKITNRLGISIPKLIDYEVRIPPGGKTDALVETRITWNKSLDLEEDQTFKTMGVHPDQTVAAVHATEKMLNQILQPWQI,val_MD_idx005225,udpglucose +val_WT_idx011389,val,O=P(O)(O)OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,MTIFPDDFLWGGAVAANQVEGAYNEDGKGLSVQDVLPKGGLGEATENPTEDNLKLIGIDFYHKYKEDISLFSEMGFNVFRTSIAWSRIFPKGDEEEPNEAGLKYYDELFDELHAHGIEPLVTLSHYETPLYLARKYHGWVDRRMIHFYEKFARTVLERYKDKVKYWLTFNEVNSVLELPFTSGGIDIPKENLSKQELYQAIHHELVASSLVTKIAREINSEFKVGCMVLAMPAYPMTPNPKDVWATHEYENLNYLFSDVHVRGYYPNYAKRYFKENDINIEFAAEDAELLKNYTVDFLSFSYYMSVTQSALPTQYNSGEGNIIGGLVNPYLESSEWGWQIDPIGLRIILNRYYDRYQIPLFIVENGLGAKDQLIKDELNNLTVQDDYRIQYMKEHLLQVAEALQDGVEIMGYTSWGCIDCVSMSTAQLSKRYGLIYVDRNDDGSGTLNRYKKMSFTWYKEVIESNGESLFK,val_WT_idx011389,veratryl alcohol +val_MD_idx003509,val,OO,MAPSQRPLSRRGLLAGGAIAAAAGALAACSEERAAGARPSATQTTGTATEPFHGPHQAGIATPPQAHAVFLGLDLRKGTGRKELGRLMRLLTDDARRLTQGRPALADPEPDLAPLPSRLTFTFGFGPGLFKAAGLEKQRPEGLRPLPPFKVDRLEDRWSGGDLLVQICCDDPITLAHALRMTVKDARAFTRVRWVQRGFRRSPGVQSSGATQRNLMGQLAGTVNPVPGTADFDQAVWVQDGPEWLRGGTTLVLRRIRMELEKWDEADPAGKEFAVGRRLTSGAPLTGRHEHDEPDFDAVDSAGFPVIAENAHIRLAHVDSPRLRMLRRPYNYDEGLTADGRSDAGLLFAAYQADIDRQFIPVQRRLDEGGDLLNLWTTPIGSAVFAIPPGCDENGWIGQGLLG,val_MD_idx003509,fad +val_MD_idx005827,val,O=C(O)CCC(=O)C(=O)O,MFSKLAHLQRFAVLSRGVHSSVASATSVATKKTVQGPPTSDDIFEREYKYGAHNYHPLPVALERGKGIYLWDVEGRKYFDFLSSYSAVNQGHCHPKIVNALKSQVDKLTLTSRAFYNNVLGEYEEYITKLFNYHKVLPMNTGVEAGETACKLARKWGYTVKGIQKYKAKIVFAAGNFWGRTLSAISSSTDPTSYDGFGPFMPGFDIIPYNDLPALEAALQDPNVAAFMVEPIQGEAGVVVPDPGYLMGVRELCTRHQVLFIADEIQTGLARTGRWLAVDYENVRPDIVLLGKALSGGLYPVSAVLCDDDIMLTIKPGEHGSTYGGNPLGCRVAIAALEVLEEENLAENADKLGIILRNELMKLPSDVVTAVRGKGLLNAIVIKETKDWDAWKVCLRLRDNGLLAKPTHGDIIRFAPPLVIKEDELRESIEIINKTILSF,val_MD_idx005827,atp +val_WT_idx013858,val,O=C(O)/C=C/c1ccc(O)c(O)c1,MISIASNSVETQKAADTATNLMPPLINSTSQQNLTKLQPPACTNNIIDSTTATATINHVFRSKLPDIAIPNHLPLHTYCFQNLPEFSDRPCLIVGSTGKSYSFSETHLISQKTGAGLSNLGIQKGDVIMILLQNCAEFVFAFMGASLIGAVTTTANPFYTTAEIFKQVKAANAKLIITQSQYVNKLREHPSSADGADQNNYPKLGEDFKVVTIDDPPENCLHFSVLSEANEKELPDVVIDAEDPVALPFSSGTTGLPKGVILTHKNLVTSVAQQVDGENPNLYLKEDDVVLCVLPLFHIFSFNSVLLCSLRAGAGVLLMHKFEIGTLLELIQRYRVSVAAVVPPLVIALAKNPMVAEFDLSSIRVVLSGAAPLGKELEEALKSRVPQAVLGQGYGMTEAGPVLSMCMAFAKEPMPTKSGSCGTVVRNAELKVLDPETGLSLGYNQPGEICIRGFQIMKGYLNDAAATATTIDTEGWLHTGDVGYVDDDDEVFIVDRVKELIKFKGFQVPPAELESLLISHPSIADAAVVPQRDDAAGEVPVAFVVRSDGLELTEEAVKEFIAKQVVFYKRLHKVHFVHAIPKSASGKILRKDLRAKLATATPPLP,val_WT_idx013858,genipin +val_WT_idx013043,val,N#Cc1ccncc1,MNGVYDVGGTDGLGPINRPADEPVFRAEWEKVAFAMFPATFRAGFMGLDEFRFGIEQMNPAEYLESPYYWHWIRTYIHHGVRTGKIDLEELERRTQYYRENPDAPLPEHEQKPELIEFVNQAVYGGLPASREVDRPPKFKEGDVVRFSTASPKGHARRARYVRGKTGTVVKHHGAYIYPDTAGNGLGECPEHLYTVRFTAQELWGPEGDPNSSVYYDCWEPYIELVDTKAAAA,val_WT_idx013043,s-adenosyl-l-methionine +val_MD_idx002911,val,O=C(O)C(=O)Cc1ccccc1,MARKIGIIGLGNVGAAVAHGLIAQGVADDYVFIDANEAKVKADQIDFQDAMANLEAHGNIVINDWAALADADVVISTLGNILQQDNPTGDRFAELKFTSSMVQSVGTNLKESGFHGVLVVISNPVDVITALFQHVTGFPAHKVIGTGTLLDTARMQRAVGEAFDLDPRSVSGYNLGEHGNSQFVAWSTVRVMGQPIVTLADAGDIDLAAIEEEARKGGFTVLNGKGYTSYGVATSAIRIAKAVMADAHAELVVSNRRDDMGMYLSYPAIIGRDGVLAETTLDLTTDEQEKLLQSRDYIQQRFDEIVDTL,val_MD_idx002911,"2,6-dimethoxyphenol" +val_WT_idx005417,val,O=C(CO)COP(=O)(O)O,MKKVERFEVPRTIIFGPGALEKTPEVIPPSGRVLIITGKSSTRKYAERVAELLKQNCEIISYDQVELEKPGFDLVIGIGGGRPLDMAKVYSYIHKKPFVAIPTSASHDGIASPYVSFSLTQRFSKYGKISSSPVAIIADTSIILSAPSRLLKAGIGDLLGKIIAVRDWQLAHRLKGEEYSEYAAHLSLTSYKIAVGNAQKIKNFIREEDVRVLVKALIGCGVAMGIAGSSRPCSGSEHLFAHAIEVRVEKEDEVVHGELVALGTIIMAYLHGINWRRIKRIADIIGLPTSLRQANIDVDLALEALTTAHTLRPDRYTILGDGLSREAAKRALEDVELI,val_WT_idx005417,d-arabinose 5-phosphate +val_WT_idx004860,val,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MKAIVVTPKKSGVEVKDIPMRESLGKGKVLVKTLYTGICGTDRGIVNAKITFTYPPDGYNFLILGHEGLGMVEEVGDGVKYLKKGDFVVPVVRRGCGVCLNCRIGRQDFCETGKFVEAGIRGKHGFMREEFVDDELWLVKVPDEIKDIAVLTEPLSNVVKAIDELLFVQRRMIWTCEDSTFECRNAFIIGSGPIGTFFSLILTTLGFNVYMINKRDPSPMEDYISKRLGVTFINSMKEGDKLPEADLIVDTSGVPSAFIPLMSKMRPNSALILFGTLEGEKYEITSDLVTFMVERNIIVIGSVNASKRDFQGALNYLSIWKNRYYDVLQRMITSKVSVEQAPEVLMRKPSGEIKTVIVWD,val_WT_idx004860,"5,10-methylenetetrahydrofolate" +val_MD_idx007101,val,N=c1nc(O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1,MAKNVVLDHDGNLDDFVAMVLLASNTEKVRLIGALCTDADCFVENGFNVTGKIMCLMHNNMNLPLFPIGKSAATAVNPFPKEWRCLAKNMDDMPILNIPENVELWDKIKAENEKYEGQQLLADLVMNSEEKVTICVTGPLSNVAWCIDKYGEKFTSKVEECVIMGGAVDVRGNVFLPSTDGTAEWNIYWDPASAKTVFGCPGLRRIMFSLDSTNTVPVRSPYVQRFGEQTNFLLSILVGTMWAMCTHCELLPDGDGYYAWDALTAAYVVDQKVANVDPVPIDVVVDKQPNEGATVRTDAEKYPLTFVARNPEAEFFLDMLLRSARAC,val_MD_idx007101,cu2+ +val_WT_idx008013,val,CN(C)CCOP(=O)(O)O,MATPYKEERDIQKSYWMEHSSDLTVEAMMLDSKASDLDKEERPEVLSLIPPYEGKSVLELGAGIGRFTGELAQKAGEVIALDFIESAIQKNESVNGHYKNIKFMCADVTSPDLKIKDGSIDLIFSNWLLMYLSDKEVELMAERMIGWVKPGGYIFFRESCFHQSGDSKRKSNPTHYREPRFYTKVFQECQTRDASGNSFELSMVGCKCIGAYVKNKKNQNQICWIWQKVSVENDKDFQRFLDNVQYKSSGILRYERVFGEGYVSTGGFETTKEFVAKMDLKPGQKVLDVGCGIGGGDFYMAENFDVHVVGIDLSVNMISFALERAIGLKCSVEFEVADCTTKTYPDNSFDVIYSRDTILHIQDKPALFRTFFKWLKPGGKVLITDYCRSAETPSPEFAEYIKQRGYDLHDVQAYGQMLKDAGFDDVIAEDRTDQFVQVLRRELEKVEKEKEEFISDFSEEDYNDIVGGWSAKLERTASGEQKWGLFIADKK,val_WT_idx008013,diphosphate +val_WT_idx009852,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSSKLVLVLNCGSSSLKFAIIDAVNGEEYLSGLAECFHLPEARIKWKMDGNKQEAALGAGAAHSEALNFIVNTILAQKPELSAQLTAIGHRIVHGGEKYTSSVVIDESVIQGIKDAASFAPLHNPAHLIGIEEALKSFPQLKDKNVAVFDTAFHQTMPEESYLYALPYNLYKEHGIRRYGAHGTSHFYVTQEAAKMLNKPVEELNIITCHLGNGGSVSAIRNGKCVDTSMGLTPLEGLVMGTRSGDIDPAIIFHLHDTLGMSVDAINKLLTKESGLLGLTEVTSDCRYVEDNYATKEDAKRAMDVYCHRLAKYIGAYTALMDGRLDAVVFTGGIGENAAMVRELSLGKLGVLGFEVDHERNLAARFGKSGFINKEGTRPAVVIPTNEELVIAQDASRLTA,val_WT_idx009852,sinapyl aldehyde +val_MD_idx006026,val,Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O,MSCINLPTVLPGSPSKTRGQIQVILGPMFSGKSTELMRRVRRFQIAQYKCLVIKYAKDTRYSSSFCTHDRNTMEALPACLLRDVAQEALGVAVIGIDEGQFFPDIVEFCEAMANAGKTVIVAALDGTFQRKPFGAILNLVPLAESVVKLTAVCMECFREAAYSKRLGTEKEVEVIGGADKYHSVCRLCYFKKASGQPAGPDNKENCPVPGKPGEAVAARKLFAPQQILQCSPAN,val_MD_idx006026,atp +val_WT_idx001413,val,COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1,MGILSYLCYSLFYLSIFFIIRLLFQSRKFKNLPPGPTSLPIIGNLHHLKRPLNRTFKALTEKYGNVISLWFGSRLVVVVSSLSEFQECFTKNDVVLANRPRFLSGKYIFYNYTTLGSTSYGEHWRNLRRITSLDVLSNHRINNFAPIRRDETQRLIKKLAEDSSTKFAEVELTFRFFDMTFNNIMRMISGKRYYGDDCDISEVQEASQFRDMVSELLQLSGANNKTDFMPLLKFLDFENLEKRVKRIGEKNDVFLSGLLQEQRSKKERTNTMIDHLLNMQESQPEYYTDTIIKGLCLAMLLAGTDSSAVTLEWTMSNILNYPEVLKKVRDEVDTHVGQDRLVDESDLPKLTYLRNVIYETLRLYTPAPLLLPHSTADECIMGGYKVPRDTIVLINAWAIHRDPETWSEATTFKPERFDKKGELEKMIAFGMGRRACPGEGLALRAISMTLALLVQCFDWKRINDEKIDMSERDGFTMTKLLPLKAMCKTRPVVNKVFK,val_WT_idx001413,4-hydroxy-2-nonenal +val_MD_idx005881,val,O=C(O)CC(=O)C(=O)O,MAFLADALSRVGPSATIAVSQKARELKAKGRDVIGLGAGEPDFDTPDNIKKAAIDAIDRGETKYTPVSGIPELREAIAKKFKRENNLDYTAAQTIVGTGGKQILFNAFMATLNPGDEVVIPAPYWVSYPEMVALCGGTPVFVPTRQENNFKLKAEDLDRAITPKTKWFVFNSPSNPSGAAYSHEELKALTDVLMKHPHVWVLTDDMYEHLTYGDFRFATPVEVEPGLYERTLTMNGVSKAYAMTGWRIGYAAGPLHLIKAMDMIQGQQTSGAASIAQWAAVEALNGPQDFIGRNKEIFQGRRDLVVSMLNQAKGISCPTPEGAFYVYPSCAGLIGKTAPSGKVIETDEDFVSELLETEGVAVVHGSAFGLGPNFRISYATSEALLEEACRRIQRFCAACR,val_MD_idx005881,atp +val_WT_idx001359,val,Clc1cccc2[nH]ccc12,MLASGMLLVALLVCLTVMVLMSVWQQRKSKGKLPPGPTPLPFIGNYLQLNTEQMYNSLMKISERYGPVFTIHLGPRRVVVLCGHDAVREALVDQAEEFSGRGEQATFDWVFKGYGVVFSNGERAKQLRRFSIATLRDFGVGKRGIEERIQEEAGFLIDALRGTGGANIDPTFFLSRTVSNVISSIVFGDRFDYKDKEFLSLLRMMLGIFQFTSTSTGQLYEMFSSVMKHLPGPQQQAFQLLQGLEDFIAKKVEHNQRTLDPNSPRDFIDSFLIRMQEEEKNPNTEFYLKNLVMTTLNLFIGGTETVSTTLRYGFLLLMKHPEVEAKVHEEIDRVIGKNRQPKFEDRAKMPYMEAVIHEIQRFGDVIPMSLARRVKKDTKFRDFFLPKGTEVYPMLGSVLRDPSFFSNPQDFNPQHFLNEKGQFKKSDAFVPFSIGKRNCFGEGLARMELFLFFTTVMQNFRLKSSQSPKDIDVSPKHVGFATIPRNYTMSFLPR,val_WT_idx001359,p-nitrobenzaldehyde +val_MD_idx002815,val,O=CC(=O)O,MKIIAYAVRDDERPFFDTWMKENPDVEVKLVPELLTEDNVDLAKGFDGADVYQQKDYTAEVLNKLADEGVKNISLRNVGVDNLDVPTVKARGLNISDVPAYSPNAIAELSVTQLMQLLRQTPMFNKKLAKQDFRWAPDIAKELNTMTVGVIGTGRIGRAAIDIFKGFGAKVIGYDVYRNAELEKEGMYVDTLDELYAQADVITLHVPALKDNYHMLNADAFSKMKDGAYILNFARGTLIDSEDLIKALDSGKVAGAALVTYEYETKIFNKDLEGQTIDDKVFMNLFNRDNVLITPHTAFYTETAVHNMVHVSMNSNKQFIETGKADTQVKFD,val_MD_idx002815,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +val_WT_idx002552,val,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MSARLNNLLQHIAVKDKDSDTMRHLKQRMALASLANQFTVGKDHLKQLMLYMVHQMIEGLEGRESTLRMLPSYVYKTDPSKATGVFYALDLGGTNFRVLRVTCKEGRVADRVDAKFVIPQQALQGTAEDLFGFIAQSVKKMMEQKAPEDLNRTVPLGFTFSFPTEQKGVDHGFLIKWTKGFSTRGVEGKDVVELLQKALKRMEVKVKVVALCNDTVGTLITNYFFDPDTQVGVIIGTGSNACYFEDAYAVTKEPSVAARGTTQTPINMECGNFDSKYKFVLPVTAYDEAMDAVTPNRNFQTQEKMVSGMYLGEISRRMIAHLAELHCLPSALASKMAKPWSFETKFMGMISADRMPGLQFTRQVFQELFQVDVTDVADLHVIRDVCCLVRGRAAQISAMFCSAPLVKTRKEGRATVAIDGSVFEKTPSFRRLLQQNMNAILGPGCDVTTALARDGSGIGAAFISALVVNDK,val_WT_idx002552,d-mannose +val_WT_idx009393,val,O=CC(=O)O,MASHKLLVTPPKALLKPLSIPNQLLLGPGPSNLPPRIMAAGGLQMIGSMSKDMYQIMDEIKEGIQYVFQTRNPLTLVISGSGHCALEAALVNVLEPGDSFLVGANGIWGQRAVDIGERIGARVHPMTKDPGGHYTLQEVEEGLAQHKPVLLFLTHGESSTGVLQPLDGFGELCHRYKCLLLVDSVASLGGTPLYMDRQGIDILYSGSQKALNAPPGTSLISFSDKAKKKMYSRKTKPFSFYLDIKWLANFKGCDDQPRMYHHTIPVISLYSLRESLALIAEQGLENSWRQHREAAAYLHGRLQALGLQLFVKDPALRLPTVTTVAVPAGYDWRDIVSYVIDHFDIEIMGGLGPSTGKVLRIGLLGCNATRENVDRVTEALRAALQHCPKKKL,val_WT_idx009393,atp +val_MD_idx001703,val,CCCCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MLRSCAARLRTLGALCLPPVGRRLPGSEPRPELRSFSSEEVILKDCSVPNPSWNKDLRLLFDQFMKKCEDGSWKRLPSYKRTPTEWIQDFKTHFLDPKLMKEEQMSQAQLFTRSFDDGLGFEYVMFYNDIEKRMVCLFQGGPYLEGPPGFIFGGAIATMIDATVGMCAMMAGGIVMTANLNINYKRPIPLCSVVMINSQLDKVEGRKFFVSCNVQSVDEKTLYSEATSLFIKLNPAKSLT,val_MD_idx001703,nadh +val_WT_idx001587,val,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MLLPAPALRRALLSRPWTGAGLRWKHTSSLKVANEPVLAFTQGSPERDALQKALKDLKGRMEAIPCVVGDEEVWTSDVQYQVSPFNHGHKVAKFCYADKSLLNKAIEAALAARKEWDLKPIADRAQIFLKAADMLSGPRRAEILAKTMVGQGKTVIQAEIDAAAELIDFFRFNAKYAVELEGQQPISVPPSTNSTVYRGLEGFVAAISPFNFTAIGGNLAGAPALMGNVVLWKPSDTAMLASYAVYRILREAGLPPNIIQFVPADGPLFGDTVTSSEHLCGINFTGSVPTFKHLWKQVAQNLDRFHTFPRLAGECGGKNFHFVHRSADVESVVSGTLRSAFEYGGQKCSACSRLYVPHSLWPQIKGRLLEEHSRIKVGDPAEDFGTFFSAVIDAKSFARIKKWLEHARSSPSLTILAGGKCDDSVGYFVEPCIVESKDPQEPIMKEEIFGPVLSVYVYPDDKYKETLQLVDSTTSYGLTGAVFSQDKDVVQEATKVLRNAAGNFYINDKSTGSIVGQQPFGGARASGTNDKPGGPHYILRWTSPQVIKETHKPLGDWSYAYMQ,val_WT_idx001587,nadph +val_WT_idx013595,val,OC1OC[C@@H](O)[C@H](O)[C@@H]1O,MLKKSKVKEIQEKVYEALKKANIAITPEEKENIEVADFGLGDLENTGLQLLVYVNTDRYCAKELVLFPGQTCPEHRHPPVNGKPGKQETFRCRYGKVYLYVEGEKTENPHCRPPKGSEQYYTVWHEIELNPGEQYTIEPNTLHWFQAGEEGAIVSEFSSHSDDESDIFTDPRIKRIPEIED,val_WT_idx013595,myristoyl-coa +val_MD_idx000555,val,Clc1cccc2[nH]ccc12,MLASGMLLVALLVCLTVMVLMSVWQQRKSKGKLPPGPTPLPFIGNYLQLNTEQMYNSLMKISERYGPVFTIHLGPRRVVVLCGHDAVREALVDQAEEFSGRGEQATFDWVFKGYGVVFSNGERAKQLRRFSIATLRDFGMGKRGIEERIQEEAGFLIDALRGTGGANIDPTFFLSRTVSNVISSIVFGDRFDYKDKEFLSLLRMMLGIFQFTSTSTGQLYEMFSSVMKHLPGPQQQAFQCLQGLEDFIAKKVEHNQRTLDPNSPRDFIDSFLIRMQEEEKNPNTEFYLKNLVMTTLQLFIGGTETVSTTLRYGFLLLMKHPEVEAKVHEEIDRVIGKNRQPKFEDRAKMPYMEAVIHEIQRFGDVIPMSLARRVKKDTKFRDFFLPKGTEVYPMLGSVLRDPSFFSNPQDFNPQHFLNEKGQFKKSDAFVPFSIGKRNCFGEGLARMELFLFFTTVMQNFRLKSSQSPKDIDVSPKHVGFATIPRNYTMSFLPR,val_MD_idx000555,"octane-1,8-diol" +val_WT_idx006088,val,CO,MGHPEEVDVIVCGGGPAGCVVAGRLAYADPTLKVMLIEGGANNRDDPWVYRPGIYVRNMQRNGINDKATFYTDTMASSYLRGRRSIVPCANILGGGSSINFQMYTRASASDWDDFKTEGWTCKDLLPLMKRLENYQKPCNNDTHGYDGPIAISNGGQIMPVAQDFLRAAHAIGVPYSDDIQDLTTAHGAEIWAKYINRHTGRRSDAATAYVHSVMDVQDNLFLRCNARVSRVLFDDNNKAVGVAYVPSRNRTHGGKLHETIVKARKMVVLSSGTLGTPQILERSGVGNGELLRQLGIKIVSDLPGVGEQYQDHYTTLSIYRVSNESITTDDFLRGVKDVQRELFTEWEVSPEKARLSSNAIDAGFKIRPTEEELKEMGPEFNELWNRYFKDKPDKPVMFGSIVAGAYADHTLLPPGKYITMFQYLEYPASRGKIHIKSQNPYVEPFFDSGFMNNKADFAPIRWSYKKTREVARRMDAFRGELTSHHPRFHPASPAACKDIDIETAKQIYPDGLTVGIHMGSWHQPSEPYKHDKVIEDIPYTEEDDKAIDDWVADHVETTWHSLGTCAMKPREQGGVVDKRLNVYGTQNLKCVDLSICPDNLGTNTYSSALLVGEKGADLIAEELGLKIKTPHAPVPHAPVPTGRPATQQVR,val_WT_idx006088,atp +val_WT_idx006383,val,NCCc1ccc(O)c(O)c1,MSRFQSLLAFVVASLAAVAHAAIGPTADLTISNAEVSPDGFARQAVVVNNVTPGPLVAGNKGDRFQLNVIDNLTNHTMLKSTSIHWHGFFQKGTNWADGPAFVNQCPISSGHSFLYDFQVPDQAGTFWYHSHLSTQYCDGLRGPFVVYDPNDPHASLYDVDNDDTVITLADWYHTAAKLGPAFPLGADATLINGLGRSPSTTAADLAVINVTKGKRYRFRLVSLSCDPNHTFSIDGHDLTIIEVDSINSQPLVVDSIQIFAAQRYSFVLNADQDVGNYWIRANPNFGNVGFAGGINSAILRYDGADPVEPTTTQTTPTKPLNEVDLHPLATMAVPGSPVAGGVDTAINMAFNFNGTNFFINGASFVPPTVPVLLQIISGAQNAQDLLPSGSVYSLPSNADIEISFPATAAAPGAPHPFHLHGHAFAVVRSAGSTVYNYDNPIFRDVVSTGTPAAGDNVTIRFRTDNPGPWFLHCHIDFHLEAGFAVVFAEDIPDVASANPVPQAWSDLCPIYDALDVNDQ,val_WT_idx006383,gdp-l-galactose +val_MD_idx004016,val,CCC/C=C/C=O,MAAKKVFGSAEASNLVTELRRSFDDGVTRGYEWRVTQLKKLMIICDNHEPEIVAALRDDLGKPELESSVYEVSLLRNSIKLALKQLKNWMAPEKAKTSLTTFPASAEIVSEPLGVVLVISAWNYPFLLSIDPVIGAISAGNAVVLKPSTLAPASSALLTKLLEQYLDPSAVRVVEGARTETSALLEQKWDKIFYTGSSKVGRVIMAAAAKHLTPVVLELGGKSPVVVDSDTDLKVTVRRIIVGKWGCNNGQACVSPDYILTTKEYAPKLIDAMKLELEKFYGKNPIESKDMSRIVNSNHFDRLSKLLDEKEVSDKIVYGGEKDRENLKIAPTILLDVPLDSLIMSEEIFGPLLPILTLNNLEESFDVIRSRPKPLAAYLFTHNKKLKERFAATVSAGGIVVNDIAVHLALHTLPFGGVGESGMGAYHGKFSFDAFSHKKAVLYRSLFGDSAVRYPPYSRGKLRLLKALVDSNIFDLFKVLLGLA,val_MD_idx004016,acetaldehyde +val_MD_idx009317,val,O=C([O-])O,MWNSRKVGVLGGGQLGRMLVESANRLNIQVNVLDADNSPAKQISAHDGHVTGSFKEREAVRQLAKTCDVVTAEIEHVDTYALEEVASEVKIEPSWQAIRTIQNKFNQKEHLRKYGIPMAEHRELVENTPAELAKVGEQLGYPLMLKSKTMAYDGRGNFRVNSQDDIPEALEALKDRPLYAEKWAYFKMELAVIVVKTKDEVLSYPTVETVQEDSICKLVYAPARNVSDAINQKAQELARKAVAAFDGKGVFGVEMFLLEDDSIMLCEIASKIHNSGHYTIEGCALSQFDAHLRAILDLPIPAQSLEIRQPSIMLNIIGGAAPDTHLQAAECALSIPNASIHLYSKGAAKPGRKMGHITVTAPTMHEAETHIQPLIDVVDRIRAQRTDIKTQPAPSGPSKPAPSVAVVMGSDSDLKTLVPGLKLLRDYFGIHPAVDITSAHRTPTFMAEYSAGAAARGIKVIIAAAGGAAHLPGMAAAHTALPVIGVPVKGSSLDGVDSLYSIVQMPRGVPVATVGINNSINAALLAARILGAFDPAIQRKVEAYAEQARAENMELKGTKMQELGWEKYFEQM,val_MD_idx009317,adp +val_MD_idx001360,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MEEKQILCVGLVVLDVISLVDKYPKEDSEIRCLSQRWQRGGNTSNSCTVLSLLGAPCAFMGSMAPGHVADFLVADFRRRGVDVSQVAWQSKGDTPSSCCIINNSNGNRTIVLHDTSLPDVSATDFEKVDLTQFKWIHIEGRNASEQVKMLQRIDAHNTRQPPEQKIRVSVEVEKPREELFQLFGYGDVVFVSKDVAKHLGFQSAEEALRGLYGRVRKGAVLVCAWAEEGADALGPDGKLLHSDAFPPPRVVDTLGAGDTFNASVIFSLSQGRSVQEALRFGCQVAGKKCGLQGFDGIV,val_MD_idx001360,p-nitrobenzaldehyde +val_WT_idx003198,val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val_WT_idx003198,h2o2 +val_WT_idx005684,val,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MSVKTKEKEMAVTILYEQDVDPKVIQGLKVGIIGYGSQGHAHALNLMDSGVDVRVGLREGSSSWKTAEEAGLKVTDMDTAAEEADVIMVLVPDEIQPKVYQEHIAAHLKAGNTLAFAHGFNIHYGYIVPPEDVNVIMCAPKGPGHIVRRQFTEGSGVPDLACVQQDATGNAWDIVLSYCWGVGGARSGIIKATFAEETEEDLFGEQAVLCGGLVELVKAGFETLTEAGYPPELAYFECYHEMKMIVDLMYESGIHFMNYSISNTAEYGEYYAGPKVINEQSREAMKEILKRIQDGSFAQEFVDDCNNGHKRLLEQREAINTHPIETTGAQIRSMFSWIKKED,val_WT_idx005684,atp +val_MD_idx008745,val,O=C[C@H](O)COP(=O)(O)O,MSKPQPIAAANWKCNGSQQSLSELIDLFNSTSINHDVQCVVASTFVHLAMTKERLSHPKFVIAAQNAIAKSGAFTGEVSLPILKDFGVNWIVLGHSERRAYYGETNEIVADKVAAAVASGFMVIACIGETLQERESGRTAVVVLTQIAAIAKKLKKADWAKVVIAYEPVWAIGTGKVLTPQQAQEAHALIRSWVSSKIGADVAGELRILYGGSVNGKNARTLYQQRDVNGFLVGGASLKPEFVDIIKATQ,val_MD_idx008745,n(omega)-(l-arginino)succinate +val_MD_idx008086,val,C[C@H](O)[C@H](N)C(=O)O,MIDLRSDTVTRPSRAMLEAMMAAPVGDDVYGDDPTVNALQDYAAELSGKEAAIFLPTGTQANLVALLSHCERGEEYIVGQAAHNYLFEAGGAAVLGSIQPQPIDAAADGTLPLDKVAMKIKPDDIHFARTKLLSLENTHNGKVLPREYLKEAWEFTRERNLALHVDGARIFNAVVAYGCELKEITQYCDSFTICLSKGLGTPVGSLLVGNRDYIKRAIRWRAMTGGGMRQSGILAAAGIYALKNNVARLQEDHDNAAWMAEQLREAGADVMRQDTNMLFVRVGEENAAALGEYMKARNVLINASPIVRLVTHLDVSREQLAEVAAHWRAFLAR,val_MD_idx008086,l-lysine +val_MD_idx006693,val,CCCCCC(O)=N[C@H]1CCOC1=O,MTVKKLYFIPAGRCMLDHSSVNSALTPGKLLNLPVWCYLLETEEGPILVDTGMPESAVNNEGLFNGTFVEGQILPKMTEEDRIVNILKRVGYEPDDLLYIISSHLHWDHAGGNGAFTNTPIIVQRTEYEAALHREEYMKECILPHLNYKIIEGDYEVVPGVQLLYTPGHSPGHQSLFIETEQSGSVLLTIDASYTKENFEDEVPFAGFDPELALSSIKRLKEVVKKEKPIIFFGHDIEQEKSCRVFPEYI,val_MD_idx006693,mg2+ +val_WT_idx011244,val,OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,MSSQAQQRAPAYAPRDTHAERLAAADREAAARRDSSTNWTWYPEYHLAPYMGWMNDPTGLVHFRDHYHVFYQYHPYSAEWGPMHWGHMTSEDLVHWQHEKVALAPGDACDRNGCFSGTAVVHEDRMYVFYTGHFALDAATPSNPDAIFEQQCVAVSSDGVNFEKLGAVVRPPPGYVHFRDPKVWQQDGRWWMVCGARDVTKDLGQLLLFTTEDLLKWDDTNWQVLGMTEDKNVFMWECPDYFTIGSREDMKLLLFCPQGKKASEYNYRNRFQNGYTVGQWMPGGPWTVQREFRELDRGHDFYAAQTFLAADGQRRMLMAWCNMWESPMPTKQYGWSGCLTLPRELSYNEATGQLCMLPARELVGLRTPEMMIVPSLLVENNSDAQILENCTAYELDIAFNMETSTAEKYGLWLGSGAELYVDAQSKRLVLNRHYPQHMLSGYRSCELPIGLLLQLHVFIDRSSIEVFVNNGEATFSSRVFPDEGDRALRVFSVNGTADMVGGTMWKLKATVRH,val_WT_idx011244,4-pyridoxate +val_WT_idx009045,val,CC(=O)/C=C/c1c[nH]c2ccccc12,MPPAPPDQKPCHQLQPAPYRALSESILFGSVDEERWWHSTAPILSRLLISSNYDVDVQYKYLSLYRHLVLPALGPYPQRDPETGIIATQWRSGMVLTGLPIEFSNNVARALIRIGVDPVTADSGTAQDPFNTTRPKVYLETAARLLPGVDLTRFYEFETELVITKAEEAVLQANPDLFRSPWKSQILTAMDLQKSGTVLVKAYFYPQPKSAVTGRSTEDLLVNAIRKVDREGRFETQLANLQRYIERRRRGLHVPGVTADKPPATAADKAFDACSFFPHFLSTDLVEPGKSRVKFYASERHVNLQMVEDIWTFGGLRRDPDALRGLELLRHFWADIQMREGYYTMPRGFCELGKSSAGFEAPMMFHFHLDGSQSPFPDPQMYVCVFGMNSRKLVEGLTTFYRRVGWEEMASHYQGNFLANYPDEDFEKAAHLCAYVSFAYKNGGAYVTLYNHSFNPVGDVSFPN,val_WT_idx009045,alpha-d-glucose +val_WT_idx000779,val,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MALKVATVAGSAAKAVLGPALLCRPWEVLGAHEVPSRNIFSEQTIPPSAKYGGRHTVTMIPGDGIGPELMLHVKSVFRHACVPVDFEEVHVSSNADEEDIRNAIMAIRRNRVALKGNIETNHNLPPSHKSRNNILRTSLDLYANVIHCKSLPGVVTRHKDIDILIVRENTEGEYSSLEHESVAGVVESLKIITKAKSLRIAEYAFKLAQESGRKKVTAVHKANIMKLGDGLFLQCCREVAARYPQITFENMIVDNTTMQLVSRPQQFDVMVMPNLYGNIVNNVCAGLVGGPGLVAGANYGHVYAVFETATRNTGKSIANKNIANPTATLLASCMMLDHLKLHSYATSIRKAVLASMDNENMHTPDIGGQGTTSEAIQDVIRHIRVINGRAVEA,val_WT_idx000779,cortisone +val_MD_idx001384,val,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MTTLAIDIGGTKLAAALIGADGQIRDRRELPTPASQTPEALRDALSALVSPLQAHAQRVAIASTGIIRDGSLLALNPHNLGGLPHFPLVKTLEQLTNLPTIAINDAQAAAWAEFQALDGDITDMVFITVSTGVGGGVVSGCKLLTGPGGLAGHIGHTLADPHGPVCGCGRTGCVEAIASGRGIAAAAQGELAGADAKTIFTRAGQGDEQAQQLIHRSARTLARLIADIKATTDCQCVVVGGSVGLAEGYLALVETYLAQEPAAFHVDLLAAHYRHDAGLLGAALLAQGEKL,val_MD_idx001384,methylglyoxal +val_WT_idx012530,val,CCCCCl,MSQKLLMSRRATFAAGTAGLVAVAAGVPVAGRAQSQPPLQLPISSEFPFAKRTVEVEGATIAYVDEGSGQPVLFLHGNPTSSYLWRNIIPYVVAAGYRAVAPDLIGMGDSAKPDIEYRLQDHVAYMDGFIDALGLDDMVLVIHDWGSVIGMRHARLNPDRVAAVAFMEALVPPALPMPSYEAMGPQLGPLFRDLRTADVGEKMVLDGNFFVETILPEMGVVRSLSEAEMAAYRAPFPTRQSRLPTLQWPREVPIGGEPAFAEAEVLKNGEWLMASPIPKLLFHAEPGALAPKPVVDYLSENVPNLEVRFVGAGTHFLQEDHPHLIGQGIADWLRRNKPHAS,val_WT_idx012530,2-oxopentanoate +val_WT_idx008137,val,N[C@@H](CCS)C(=O)O,MPPVGGKKAKKGILERLNAGEIVIGDGGFVFALEKRGYVKAGPWTPEAAVEHPEAVRQLHREFLRAGSNVMQTFTFYASEDKLENRGNYVLEKISGQEVNEAACDIARQVADEGDALVAGGVSQTPSYLSCKSETEVKKVFLQQLEVFMKKNVDFLIAEYFEHVEEAVWAVETLIASGKPVAATMCIGPEGDLHGVPPGECAVRLVKAGASIIGVNCHFDPTISLKTVKLMKEGLEAARLKAHLMSQPLAYHTPDCNKQGFIDLPEFPFGLEPRVATRWDIQKYAREAYNLGVRYIGGCCGFEPYHIRAIAEELAPERGFLPPASEKHGSWGSGLDMHTKPWVRARARKEYWENLRIASGRPYNPSMSKPDGWGVTKGTAELMQQKEATTEQQLKELFEKQKFKSQ,val_WT_idx008137,phosphoenolpyruvate +val_WT_idx001984,val,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSSCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MGENMKKKVVIIGGGAAGMSAASRVKRLKPEWDVKVFEATEWVSHAPCGIPYVVEGLSTPDKLMYYPPEVFIKKRGIDLHLNAEVIEVDTGYVRVRENGGEKSYEWDYLVFANGASPQVPAIEGVNLKGVFTADLPPDALAIREYMEKYKVENVVIIGGGYIGIEMAEAFAAQGKNVTMIVRGERVLRRSFDKEVTDILEEKLKKHVNLRLQEITMKIEGEERVEKVVTDAGEYKAELVILATGIKPNIELAKQLGVRIGETGAIWTNEKMQTSVENVYAAGDVAETRHVITGRRVWVPLAPAGNKMGYVAGSNIAGKELHFPGVLGTAVTKFMDVEIGKTGLTEMEALKEGYDVRTAFIKASTRPHYYPGGREIWLKGVVDNETNRLLGVQVVGSDILPRIDTAAAMLMAGFTTKDAFFTDLAYAPPFAPVWDPLIVLARVLKF,val_WT_idx001984,l-malate +val_MD_idx003273,val,O=C(O)[C@H](O)COP(=O)(O)O,MAKVSLEKDKIKFLLVEGVHQKALESLRAAGYTNIEFHKGALDDEQLKESIRDAHFIGLRSRTHLTEDVINAAEKLVAIGCFCIGTNQVDLDAAAKRGIPVFNAPFSNTRSVAELVIGELLLLLRGVPEANAKAHRGVWNKLAAGSFEARGKKLGIIGYGHIGTQLGILAESLGMYVYFYDIENKLPLGNATQVQHLSDLLNMSDVVSLHVPENPSTKNMMGAKEISLMKPGSLLINASRGTVVDIPALCDALASKHLAGAAIDVFPTEPATNSDPFTSPLCEFDNVLLTPHIGGSTQEAQENIGLEVAGKLIKYSANGSTLSAVNFPEVSLPLHGGRRLMHIHENRPGVLTALNKIFAEQGVNIAAQYLQTSAQMGYVVIDIEADEDVAEKALQAMKAIPGTIRARLLY,val_MD_idx003273,linoleate +val_WT_idx001180,val,OO,MFYHIKELQYEAKPSKPDPLYAKKLQEVLGGQYGEISVMMQYLFQGFNCRADQKYKDLLHDIGTEEIGHVEMPATMIARLLDNAPVKEQEEAYQSDPALAAVMGGMNPQHAIVAGLGAMAADSQGYPWNAKYIIASGNLMADFRANLNAESQGRLQVTRLYEMTDDRGVKDMLSFLIARDTYHQNMWLAAIKELEEREGDVVVPTTFPRSLEKQQVSYDLFNFSRGEESKEGRWAHGRSMDGKGEFRYISAPVVFGSAPKLKPAPKELYNTPKKGE,val_WT_idx001180,benzaldehyde +val_MD_idx005970,val,CC(O)=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O,MATESPATRRVQVAEHPRLLKLKEMFNSKFGSIPKFYVRAPGRVNIIGEHIDYCGYSVLPMAVEQDVLIAVEPVKTYALQLANTNPLYPDFSTSANNIQIDKTKPLWHNYFLCGLKGIQEHFGLSNLTGMNCLVDGNIPPSSGLSSSSALVCCAGLVTLTVLGRNLSKVELAEICAKSERYIGTEGGGMDQSISFLAEEGTAKLIEFSPLRATDVKLPSGAVFVIANSCVEMNKAATSHFNIRVMECRLAAKLLAKYKSLQWDKVLRLEEVQAKLGISLEEMLLVTEDALHPEPYNPEEICRCLGISLEELRTQILSPNTQDVLIFKLYQRAKHVYSEAARVLQFKKICEEAPENMVQLLGELMNQSHMSCRDMYECSCPELDQLVDICRKFGAQGSRLTGAGWGGCTVSMVPADKLPSFLANVHKAYYQRSDGSLAPEKQSLAATKPGGGALVLLEA,val_MD_idx005970,adp +val_WT_idx003883,val,Nc1ncnc2c1nc([O-])n2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O,MGASRLYTLVLVLQPQRVLLGMKKRGFGAGRWNGFGGKVQEGETIEDGARRELQEESGLTVDALHKVGQIVFEFVGEPELMDVHVFCTDSIQGTPVESDEMRPCWFQLDQIPFKDMWPDDSYWFPLLLQKKKFHGYFKFQGQDTILDYTLREVDTV,val_WT_idx003883,nad+ +val_WT_idx010428,val,O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1,MRSALNILAGAATLTVAQAASLSDVCTNSHVKSALPSIDLINGLVIDPSSITTNAVYNASTPGGDYFPAASAYDFCNVTLTYAHPGRNDRVHLKLWMPAPDQFQNRWLSTGGGGFAINHDEQQLPGGVQYGAAAGITDGGFGSFYTQFDQVFLLANGTINYEALYMFGYQAHHELSVIGKALTKNFYGTGDAKLYAYWQGCSEGGREGFSQVQRFQEFDGAVIGAPALRYGQQQANHLYGNLVEHTLKYYPPPCELEKIVNLTITACDRLDGRSDGVVSRTDLCKLHFNINSTIGAPYSCPASTTTTGTTPAQNGTVSALGAAAARKMLDGLRTLDSRRAYIFYQPSATFDDAQTKYNPETKQFELEVSAYAAEWIPRFLQLQNYTLSSLENVTYDTLKDWMELGWQRYEDVLQTTWPDLTPFQSAGGKVLHYHGESDPSIPAGSSVHYHESVRKTMYPNMSFNESNQALNEWNRLFLVPGAAHCASSTDQPNGPFPQATLKTLIEWVENSIVPETLNGTVLDGDHKGEQQQICAWPLRPLWTENGTVMNCVYDQASLDTWDYEFDAYRIPLY,val_WT_idx010428,nad+ +val_WT_idx007457,val,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO,MTDQNNITVDLVVVGSGTGMAAALAAHELGMSTLIVEKSAYVGGSTARSGGAFWLPGSSILKDAGSADTPAKARTYLEALVGDDVSPERARTFIDQIPATIDMLRRTTPMKFMWAKGYSDYHPERPGGSAVGRTCECRPFDTAVLGPELARLRPGVMKSSFPMPVTGADYRWLNLMARTPRKSWPRIMLRAMQGVGGLALRRRYAAGGQALAAGMFAGVLQAGIPVWTDSTVTELITDGGRVTGARVLREGSAVTVTARRGIVLATGGFDHEMNWRRKFQSELLGEHLSLGAESNTGDGIRLAQDLGAGTGLMDQAWWFPAFAPLPGGDPTVMLAERSLPGCLLVDQTGERFINEATDYMSFGQQLLRREHAGNPVETMWMIFDQRYRNSYLLAAELFPRMPIPQSWYDAGIAHRGTDAEALGRQIGFDPATLVATIERFNGLADAGVDADFQRGASAYDRYYGDPTITPNPNLRPLDPGPLYAVKVVLSDLGTCGGVLCDVNGRVLREDGVPIDGLYAIGNTAANAFGKTYPGAGATIAQGLVYGHVAAQHAAGHT,val_WT_idx007457,cefuroxime +val_MD_idx004679,val,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MTRAEVGLVWAQSTSGVIGRGGDIPWSVPEDFTRFKEVTMGHTVIMGRRTWESLPAKVRPLPGRRNVVVSRRPDFVAEGARVAGSLEAALAYAGSDPAPWVIGGAQIYLLALPHATRCEVTEIEIDLRRDDDDALAPALDDSWVGETGEWLASRSGLRYRFHSYRRDPRSSVRGCSPSRPS,val_MD_idx004679,dihydrolipoamide +val_WT_idx013916,val,CCC(=O)[O-],MQFEPLFNPKSVAVIGASDRKESVGYAVMNNMIKGGYKGNLYPVGRKPELFGKKCYAKIGQIEEKVDLAVIAIPAKFVPGVCIECGEAGVKGLIIITAGFAEAGEEGKKMCIEIQATCQKYNMRMIGPNCLGIINPRDGVNASFASVMPEAGGVAFISQSGALCTAILDWAANQHVGFSYFVSIGSSIDTDYADLFEFFAKDPKVTSILMYIESIKDAKKFVLRAREFAADKPIILLKAGKSSEGAAAAMSHTGSLAGNDAVYDAVFDRCGCIRVDSICDLWDCAHVLATQNIPQNNRLCIITNAGGPGVISTDRLVSVHGHLAKLSESTMNELNAFLSPFWSHSNPVDVLGDATAGVYQKTLDIVIKDPQIDGVVVVLTPQAMTDPVAVAKSLVEHGPYQKPVLASWMGQSEVEAGVKILEEGKIPNFETPERAVTAFGYIMRHPDIAAKLKEIPKYLDVQVDYEGAKKLIADVVADGRTTFTEYEGKMMFSKYGIPIKGMAKASTEDEAVAEAMKIGTPVVMKILSPDIMHKTDVGGVKVKLTTEEEIRKAYRDIMTSVKEKKPEARIHGVLLEKMVGFKYECIIGCKKDPLFGPVIVFGMGGVTVELYKDTNIALPPIGLQEADRLIDGTKISKLLRGYRGMPACDVEGLKKILVQFSKMIMDFPEISEVDINPLAVSYEEFLVLDAKIVLDKNMIGKEVPKYSHLVIQP,val_WT_idx013916,udp-alpha-d-glucose +val_WT_idx014095,val,C[C@@H](N)C(=O)O,MSANDRRDRRVRVAVVFGGRSNEHAISCVSAGSILRNLDSRRFDVIAVGITPAGSWVLTDANPDALTITNRELPQVKSGSGTELALPADPRRGGQLVSLPPGAGEVLESVDVVFPVLHGPYGEDGTIQGLLELAGVPYVGAGVLASAVGMDKEFTKKLLAADGLPVGAYAVLRPPRSTLHRQECERLGLPVFVKPARGGSSIGVSRVSSWDQLPAAVARARRHDPKVIVEAAISGRELECGVLEMPDGTLEASTLGEIRVAGVRGREDSFYDFATKYLDDAAELDVPAKVDDQVAEAIRQLAIRAFAAIDCRGLARVDFFLTDDGPVINEINTMPGFTTISMYPRMWAASGVDYPTLLATMIETTLARGVGLH,val_WT_idx014095,adenine +val_MD_idx005462,val,CSC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,MDNLLRHLKISKEQITPVVLVVGDPGRVDKIKVVCDSYVDLAYNREYKSVECHYKGQKFLCVSHGVGSAGCAICFEELCQNGAKVIIRAGSCGSLQPDLIKRGDICICNAAVREDRVSHLLIHGDFPAVGDFDVYDTLNKCAQELNVPVFNGISVSSDMFYPNKIIPSRLEDYSKANAAVVEMELATLMVIGTLRKVKTGGILIVDGCPFKWDEGDFDNNLVPHQLENMIKIALGACAKLATKYA,val_MD_idx005462,4-methyl-2-oxopentanoate +val_WT_idx004113,val,O=C(O)[C@@H](CO)OP(=O)(O)O,MAMQKIFAREILDSRGNPTVEVDLHTAKGRFRAAVPSGASTGIYEALELRDGDKSRYLGKGVLKAVEHINKTLGPALLEKKLSVVDQEKVDKFMIELDGTENKSKFGANAILGVSLAVCKAGAAEKGVPLYRHIADLAGNHDLVLPVPAFNVINGGSHAGNKLAMQEFMILPVGASSFREAMRIGAEVYHHLKGVIKAKYGKDATNVGDEGGFAPNILENNEALELLKTAIQAAGYPDKVVIGMDVAASEFHRNGKYDLDFKSPDDPARHITGQKLGELYKSFIKNYPVVSIEDPFDQDDWATWTSFLSGVDIQIVGDDLTVTNPKRIAQAVEKKACNCLLLKVNQIGSVTESIQACKLAQSNGWGVMVSHRSGETEDTFIADLVVGLCTGQIKTGAPCRSERLAKYNQLMRIEEALGDKAVFAGRKFRNPKAK,val_WT_idx004113,reduced glutathione +val_WT_idx004321,val,O=C(O)[C@H]1NCC[C@@H]1O,MRWKRTLQLLDVHCEGEIGRVVTGGAPKIPGNTVAEQLHWMNTDPQGEALRRFLTLEPRGTPMGSVDLLLPPKHPDAHAAFVILQPDQAHASSGSNSICATTALLESGMVEMQEPETVIILETAAGLVKATATCRDGRCEKVKLTMVPSFVHELDVSIDTPEWGRVTMDISYGGIFYALVDVRQIGLTIEKANAAKLVAAGMTLKDLVNREMTVVHPEIPAISGVAYVMFRDVDADGSIRTCTTMWPGRADRSPCGTGNSANLATLYARGKVKVGDEYKSRSIIGSEFDVGLSAVTEVAGRPAVIPTIAGRGFTFGLHQVGLDPFDPLGDGFAMTDVWGPEAGNI,val_WT_idx004321,nadh +val_WT_idx011768,val,CC(C)N1CC(O)=NC1=O,MSLLIRGATVITYDERYRADVLCAGGLIRAIGTGLDVPAGTEVLDGSGQYLMPGGIDPHTHMQLPFMGTVASEDFFSGTAAGLAGGTTSIIDFVIPNPQQSLMEAFHQWRGWAEKSASDYGFHVAITWWSEQVREEMAELVSHHGINSFKHFMAYKNAIMAADDTLVASFERCLELGAVPTVHAENGELVYHLQRKLMAQGITGPEAHPLSRPSQVEGEAASRAIRIAETIGTPLYLVHVSTKEALDEITYARGKGQPVYGEVLAGHLLLDDSVYQHPDWHTAAGYVMSPPFRPRGHQEALWHGLQSGNLHTTATDHCCFCAEQKAAGRDDFSKIPNGTAGIEDRMALLWHEGVNTGRLSMQEFVALTSTNTAKIFNLYPRKGAIRVGADADLVLWDPEGTRTISAKTHHQKVDFNIFEGKTVRGVPSHTISQGKLVWADGDLRAERGAGRYVERPAYPSVFEQLSKRAEHSRPTAVKR,val_WT_idx011768,17alpha-hydroxyprogesterone +val_MD_idx005099,val,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CC(=O)O,MLVLVAPGQGAQTPGFLTDWLALPGAADRVAAWSDAIGLDLAHFGTKADADEIRDTSVAQPLLVAAGILSAAALGTQTSVADATGPGFTPGAVAGHSVGEITAAVFAGVLDDTAALSLVRRKGLAMAEAAAVTETGMSALLGGDPEVSVAHLERLGLTPANVNGAGQIVAAGTMEQLAALNEDKPEGVRKVVPLKVAGAFHTRHMAPAVDKLAEAAKALTPADPKVTYVSNKDGRAVASGTEVLDRLVGQVANPVRWDLCMETFKELGVTAIIEVCPGGTLTGLAKRALPGVKTLALKTPDDLDAARELVAEHTQA,val_MD_idx005099,phosphate +val_MD_idx003745,val,CCCCCCCCCCCCCCCC,MTKKIHINAFEMNCVGHIAHGLWRHPENQRHRYTDLNYWTELAQLLEKGKFDALFLADVVGIYDVYRQSRDTAVREAVQIPVNDPLMLISAMAYVTKHLAFAVTFSTTYEHPYGHARRMSTLDHLTKGRIAWNVVTSHLPSADKNNGIKKILEHDERYDLADEYLEVCYKLWEGSWEDNAVIRDIENNIYTDPSKVHEINHSGKYFEVPGPHLCEPSPQRTPVIYQAGMSERGREFAAKHAECVFLGGKDVETLKFFVDDIRKRAKKYGRNPDHIKMFAGICVIVGKTHDEAMEKLNSFQKYWSLEGHLAHYGGGTGYDLSKYSSNDYIGSISVGEIINNMSKLDGKWFKLSVGTPKKVADEMQYLVEEAGIDGFILVQYVSPGTFVDFIELVVPELQKRGLYRVDYEEGTYREKLFGKGNYRLPDDHIAARYRNISSNV,val_MD_idx003745,l-tryptophan +val_MD_idx004893,val,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MSPERSQEESPEGDTERTERKPMVKDAFKDISIYFTKEEWAEMGDWEKTRYRNVKMNYNALITVGLRATRPAFMCHRRQAIKLQVDDTEDSDEEWTPRQQVKPPWMAFRGEQSKHQKGMPKASFNNESSLRELSGTPNLLNTSDSEQAQKPVSPPGEASTSGQHSRLKLELRRKETEGKMYSLRERKGHAYKEISEPQDDDYLYCEMCQNFFIDSCAAHGPPTFVKDSAVDKGHPNRSALSLPPGLRIGPSGIPQAGLGVWNEASDLPLGLHFGPYEGRITEDEEAANNGYSWLITKGRNCYEYVDGKDKSWANWMRYVNCARDDEEQNLVAFQYHRQIFYRTCRVIRPGCELLVWYGDEYGQELGIRSSIEPAESLGQAVNCWSGMGMSMARNWASSGAASGRKSSWQGENQSQRSIHVPHAVWPFQVKNFSVNMWNAITPLRTSQDHLQENFSNQRIPAQGIRIRSGNILIHAAVMTKPKVKRSKKGPNS,val_MD_idx004893,l-serine +val_WT_idx007888,val,O=C1c2ccc(S(=O)(=O)O)cc2C(=O)c2ccc(S(=O)(=O)O)cc21,MSKVLVLKSSILAGYSQSNQLSDYFVEQWREKHSADEITVRDLAANPIPVLDGELVGALRPSDAPLTPRQQEALALSDELIAELKAHDVIVIAAPMYNFNISTQLKNYFDLVARAGVTFRYTENGPEGLVTGKKAIVITSRGGIHKDGPTDLVTPYLSTFLGFIGITDVKFVFAEGIAYGPEMAAKAQSDAKAAIDSIVSA,val_WT_idx007888,l-arginine +val_WT_idx002108,val,N[C@@H](CO)C(=O)O,MVPFSLLRTTRPLQRCGQLVCMAARAQHSEVAQKQAGEAAGGWTGQESLSDSDPEIWELLQREKDRQCRGLELIASENFCSRAALEALGSCLNNKYSEGYPGKRYYGGAEVVDEIELLCQRRALEAFDLDPAQWGVNVQPYSGSPANLAAYTALLQPHDRIMGLDLPDGGHLTHGYMSDVKRISATSIFFESMPYKLNPQTGLIDYDQLALTARLFRPRLIIAGTSAYARLIDYARMREVCDEVKAHLLADMAHISGLVAAKVIPSPFKYADIVTTTTHKTLRGARSGLIFYRKGVRTVDPKTGQEIPYTFEDRINFAVFPSLQGGPHNHAIAAVAVALKQACTPMFREYSLQVLRNAQAMADALLKRGYSLVSGGTDTHLVLVDLRPKGLDGARAERVLELVSITANKNTCPGDRSAITPGGLRLGAPALTSRQFREDDFRRVVDFIDEGVNIGLEVKRKTAKLQDFKSFLLKDPETSQRLANLRQQVEQFARGFPMPGFDER,val_WT_idx002108,nad+ +val_MD_idx008972,val,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O,MKSKKILIVGAGFSGAVIGRQLAEKGHQVHIIDQRDHIGGNSYDARDSETNVMVHVYGPHIFHTDNETVWNYVNKHAEMMPYVNRVKATVNGQVFSLPINLHTINQFFSKTCSPDEARALIAEKGDSTIADPQTFEEQALRFIGKELYEAFFKGYTIKQWGMQPSELPASILKRLPVRFNYDDNYFNHKFQGMPKCGYTQMIKSILNHENIKVDLQREFIVEERTHYDHVFYSGPLDAFYGYQYGRLGYRTLDFKKFTYQGDYQGCAVMNYCSVDVPYTRITEHKYFSPWEQHDGSVCYKEYSRACEENDIPYYPIRQMGEMALLEKYLSLAENETNITFVGRLGTYRYLAMDVTIAEALKTAEVYLNSLTENQPMPVFTVSVR,val_MD_idx008972,glycerone phosphate +val_MD_idx008961,val,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@@H]([C@H](O)CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O,MTHPDISVDVLVIGAGPTGLGAAKRLNQIDGPSWMIVDSNETPGGLASTDVTPEGFLYDVGGHVIFSHYKYFDDCLDEALPKEDDWYTHQRISYVRCQGQWVPYPFANNISMLPKEEQVKCIDGMIDAALEARVANTKPKTFDEWIVRMMGTGIADLFMRPYNFKVWAVPTTKMQCAWLGERVAAPNLKAVTTNVILGKTAGNWGPNATFRFPARGGTGGIWIAVANTLPKEKTRFGEKGKVTKVNANNKTVTLQDGTTIGYKKLVSTMAVDFLAEAMNDQELVGLTKQLFYSSTHVIGVGVRGSRPERIGDKCWLYFPEDNCPFYRATIFSNYSPYNQPEASKKLPTMQLADGSRPQSTEAKEGPYWSIMLEVSESSMKPVNQETILADCIQGLVNTEMLKPTDEIVSTYHRRFDHGYPTPTLEREGALTQILPKLQDKDIWSRGRFGSWRYEVGNQDHSFMLGVEAVDNIVNGAVELTLNYPDFVNGRQNTERRLVDGAQVFAKSKAQ,val_MD_idx008961,d-glyceraldehyde 3-phosphate +val_MD_idx006971,val,OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O,MFAFYFLTACISLKGVFGVSPSYNGLGLTPQMGWDNWNTFACDVSEQLLLDTADRISDLGLKDMGYKYIILDDCWSSGRDSDGFLVADEQKFPNGMGHVADHLHNNSFLFGMYSSAGEYTCAGYPGSLGREEEDAQFFANNRVDYLKYDNCYNKGQFGTPEISYHRYKAMSDALNKTGRPIFYSLCNWGQDLTFYWGSGIANSWRMSGDVTAEFTRPDSRCPCDGDEYDCKYAGFHCSIMNILNKAAPMGANAGVGGWNDLDNLEVGVGNLTDDEEKAHFSMWAMVKSPLIIGANVNNLKASSYSIYSQASVIAINQDSNGIPATRVWRYYVSDTDEYGQGEIQMWSGPLDNGDQVVALLNGGSVSRPMNTTLEEIFFDSNLGSKKLTSTWDIYDLWANRVDNSTASAILGRNKTATGILYNATEQSYKDGLSKNDTRLFGQKIGSLSPNAILNTTVPAHGIAFYRLRPSS,val_MD_idx006971,phenyl-beta-d-galactopyranoside +val_MD_idx003726,val,CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,MLLLGLLLLLPLLAGARLLWNWWKLRSLHLPPLAPGFLHLLQPDLPIYLLGLTQKFGPIYRLHLGLQDVVVLNSKRTIEEAMVKKWADFAGRPEPLTYKLVSRNYPDLSLGDYSLLWKAHKKLTRSALLLGIRDSMEPVVEQLTQEFCERMRAQPGTPVAIEEEFSLLTCSIICYLTFGDKIKDDNLMPAYYKCIQEVLKTWSHWSIQIVDVIPFLRFFPNPGLRRLKQAIEKRDHIVEMQLRQHKESLVAGQWRDMMDYMLQGVAQPSMEEGSGQLLEGHVHMAAVDLLIGGTETTANTLSWAVVFLLHHPEIQQRLQEELDHELGPGASSSRVPYKDRARLPLLNATIAEVLRLRPVVPLALPHRTTRPSSISGYDIPEGTVIIPNLQGAHLDETVWERPHEFWPDCFLEPGKNSRALAFGCGARVCLGEPLARLELFVVLTRLLQAFTLLPSGDALPSLQPLPHCSVILKMQPFQVRLQPRGMGAHSPGQSQ,val_MD_idx003726,l-phenylalanine +val_WT_idx004963,val,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MGEIESYCNKELGPLPTKAPTLSKNVLDLFSLKGKVASVTGSSGGIGWAVAEAYAQAGADVAIWYNSHPADEKAEHLQKTYGVHSKAYKCNISDPKSVEETISQQEKDFGTIDVFVANAGVTWTQGPEIDVDNYDSWNKIISVDLNGVYYCSHNIGKIFKKNGKGSLIITSSISGKIVNIPQLQAPYNTAKAACTHLAKSLAIEWAPFARVNTISPGYIDTDITDFASKDMKAKWWQLTPLGREGLTQELVGGYLYLASNASTFTTGSDVVIDGGYTCP,val_WT_idx004963,zn2+ +val_WT_idx003676,val,CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OC1OC(=O)c2ccccc21,MRSTLLAFALAVALPAAHTSAAEVPLPQLRAYTVDASWLQPMAPLQIADHTWQIGTEDLTALLVQTPDGAVLLDGGMPQMASHLLDNMKARGVTPRDLRLILLSHAHADHAGPVAELKRRTGAKVAANAESAVLLARGGSDDLHFGDGITYPPANADRIVMDGEVITVGGIVFTAHFMAGHTPGSTAWTWTDTRNGKPVRIAYADSLSAPGYQLQGNPRYPHLIEDYRRSFATVRALPCDVLLTPHPGASNWDYAAGARAGAKALTCKAYADAAEQKFDGQLAKETAGAR,val_WT_idx003676,nadph +val_WT_idx003123,val,[Mg+2],MAAPPQPVTHLIFDMDGLLLDTERLYSVVFQEICNRYDKKYSWDVKSLVMGKKALEAAQIIIDVLQLPMSKEELVEESQTKLKEVFPTAALMPGAEKLIIHLRKHGIPFALATSSGSASFDMKTSRHKEFFSLFSHIVLGDDPEVQHGKPDPDIFLACAKRFSPPPAMEKCLVFEDAPNGVEAALAAGMQVVMVPDGNLSRDLTTKATLVLNSLQDFQPELFGLPSYE,val_WT_idx003123,h2o2 +val_WT_idx006593,val,Cn1cc(C[C@@H](N)C(=O)O)c2ccccc21,MAHAMENSWTISKEYHIDEEVGFALPNPQENLPDFYNDWMFIAKHLPDLIESGQLRERVEKLNMLSIDHLTDHKSQRLARLVLGCITMAYVWGKGHGDVRKVLPRNIAVPYCQLSKKLELPPILVYADCVLANWKKKDPNKPLTYENMDVLFSFRDGDCSKGFFLVSLLVEIAAASAIKVIPTVFKAMQMQERDTLLKALLEIASCLEKALQVFHQIHDHVNPKAFFSVLRIYLSGWKGNPQLSDGLVYEGFWEDPKEFAGGSAGQSSVFQCFDVLLGIQQTAGGGHAAQFLQDMRRYMPPAHRNFLCSLESNPSVREFVLSKGDAGLREAYDACVKALVSLRSYHLQIVTKYILIPASQQPKENKTSEDPSKLEAKGTGGTDLMNFLKTVRSTTEKSLLKEG,val_WT_idx006593,bifenthrin +val_WT_idx008211,val,O=P(O)(O)OC[C@H](O)CO,MSILPSSSPTLFFSTANPRVSVSLSLTSTVSTSSSVRSRSIFRHFPYLAFSRAANAAAETFEGKKWSSSSATQPISGSELGYSHTFIDALSEQDLLSVIQREVEAGALPKHIAHSMEELYQNYKNAVFQSGNPCAEDTVLSNMRVAFDRMFLDVKEPFEFSPYHEAIREPFNYYMFGQNYIRPLINFRESYVGNVSLFSEMEEQLKQGENVILISNHQSEADPAVIALLLETTNPYISENIIYVAGDRVITDPLCKPFSMGRNLLCVYSKKHMNDVPELADMKRRANTRSLKEMALLLRGGSKIIWIAPSGGRDRPDPVTNQWFPAPFDASSLDNMRRLVDHAGVVGHIYPLAILCHDIMPPPPQVEKEIGEKRLISFHGTGISVAPEVDFQNATASCGSPEEAKAVYSQALYDSVCEQYNVLQSAINGAKGLEASTSSVSLSQPVD,val_WT_idx008211,2-oxopentanoate +val_WT_idx001672,val,O=C([O-])/C=C/C(=O)[O-],MSLIRCTTSKALKFRQLLKMAARTSVTTPVSREPFSIEDHSLHFKIERYWAAGMIPLIPTAYFIHTPAMDAVLTVAIVLHVHWGIAGVVSDYARPFVIGDTLARVARASVYIITVILLASLLHFNNSDVGLTKAFEMVWSL,val_WT_idx001672,nad+ +val_WT_idx010324,val,CCC(=O)Oc1ccc([N+](=O)[O-])cc1,MEICTKGSRKHLTSRASEPSYNVPENQYVLYVVSSTLSIVKQLVKVAESKKSRFSGAIEKLNERLDSLKDYRIINRDLVVKDLERLKKRFDTEVINAELSEQLAKINVNLSRSYSEKGYLRLEKATGSENEWWAKIKPSQNDDWQQFEPDGYTIFSSRDHYASLFKSYSDYEIEAKIPLPLRRGKAVVLYPEYISRICVLPESRSIQREQENFTKLRDKGIALSKKDWQAKLTTDELAEQEKERATINKRLGYFATEHEKVGIVHKALEPKLKPFQQIEKEWRQCKVKSKSTFPNSMTFVQNPAYQAVHSGFKKLKEQIGLADEDILLSLEKIEAIGLVNMPLLYERWCLLQIIKVLTQAFRYQPEDNWKRKLIANIQGNEEQISIQFFNPSVSRAITLQYEPFLANGKRPDFVLDVEAITKSGNQISKRLVVDAKYYSAAYLKQRGGIGGVIHELYNGKDYSECQENSVFVLHPVLDAVEKVVSPQEWAKDSYLGELSMFDWEPAHHQRQATNYGAVCANPMKSQRYLDEIQRMLGMFLQYGIEDNTSFRGASDDTHAVNFCVSCGSEKVVDVTKSMSSNNQKRWYRCNECTHFTVYTHCGTCNTRLIKNGEYWTYLSLMPMSSINIKCPNCESPV,val_WT_idx010324,3-isopropylmalate +val_MD_idx008215,val,O=C(O)/C=C(/CCC(=O)O)C(=O)O,MIIKGRAHKFGDDVDTDAIIPGPYLKTTDPYELASHCMAGIDENFPKKVKEGDVIVAGENFGCGSSREQAVIAIKYCGIKAVIAKSFARIFYRNAINVGLIPIIANTDEIKDGDIVEIDLDKEEIVITNKNKTIKCETPKGLEREILAAGGLVNYLKKRKLIQSKKGVKT,val_MD_idx008215,alpha-oxo-benzeneacetic acid +val_WT_idx009047,val,OC1=N[C@@H](Cc2c[nH]c3ccccc23)C(O)=Nc2ccccc21,MANRVSNDPDAVSQNEVQAAKRPDIAQNTDNVDSTPYRILTQFLTFPDEAQKGWWEDSGSLLSRLLQVARYDVHDQYATLLFLYKHLIPFMGPYPQRRRCVFEPYGAPIEYSINFQENKKEILRIVLDLVSIPYCTKDNPSHLDCVAAFESTLGQISPKVYNRDLYKHFADDLLPTKKDDEELTLHEMITDSNSLPAVALWGFVLEEGGDVTIKGYINPQPNAKAVGASPRERLNESLQKLDSMVDYSDSLKLVREYTMEGSWHTGDQLVSWDYGPPEVSRIKMYGAAPENVSPATIRDVWTLGGRVDKETSRKGLELAIKLWELIHMQMESPPMDRKREFLMHGMLWHYEVWPGAQYPVPKIYLPAAGTNDGRVAETISKFFYSLGWKERAESYPQMLKDIFPDVDLSQSSRLQTWISFSYTEQGGAYSTVYYQAATRSTEFLAE,val_WT_idx009047,alpha-d-glucose +val_MD_idx000517,val,CCCCCS(=O)(=O)[O-],MSERLSITPLGPYIGAQISGADLTRPLSDNQFEQLYHAVLRHQVVFLRDQAITPQQQRALAQRFGELHIHPVYPHAEGVDEIIVLDTHNDNPPDNDAWHTDVTFIETPPAGAILAAKELPSTGGDTLWTSGIAAYEALSVPFRQLLSGLRAEHDFRKSFPEYKYRKTEEEHQRWREAVAKNPPLLHPVVRTHPVSGKQALFVNEGFTTRIVDVSEKESEALLSFLFAHITKPEFQVRWRWQPNDIAIWDNRVTQHYANADYLPQRRIMHRATILGDKPFYRAG,val_MD_idx000517,2-hexanol +val_WT_idx006886,val,O/N=C/Cc1c[nH]c2ccccc12,MALLTLFNQIWQEGQLQSSTSSFNIFLVPILCLSIFILFSLTRSSSPSEKNRKLKLPPSPPRLPWIGNLHQLGSFPHRSLRALSKKYGDVMFMHFGKVPTLIVSSAEMAKDVMKTQDIVFCSRPQTTAPSILFYDGHDIAFAPYGEYWRQVRRICVLELLSLKRVHQFQYARVEEVAELVSKIRKASASANGAPINLGELLVSTSNNIICRCILGQKFEDKEDNWFGETTKELMTQVMSFSFGDFFPSLKWIDRARGYLAYLKSIWLEFDKFFDKLIDEHKAAQKEGKPRKKDIVDILLDVQNDGSLDFELTTSNVKAILQDMFVGGSDTSWTAAIWLMSELSQNPRVMKKVQEEVRRVAGKRGYVEESDINEMKYLTCVIKENLRLHPPAPLLLPREAMSDVKLGGFDIPAKTQVFVNAYAVQRDPKVWDKPDEFMPERFEENNVGFVGQDFELIPFGAGRRVCPGLAFGVASAQYVLANMLYWFDWKLPSGGSKLAETLDMSEVYGLTVHKKSPLYLVPTPYSP,val_WT_idx006886,maltotriose +val_MD_idx007045,val,CC(O)=N[C@H]1[C@H](Oc2ccc3c(C)cc(=O)oc3c2)O[C@H](CO)[C@@H](O)[C@@H]1O,MWSRRIPLFIFGVLVLILSVAAEDVVWRWSCDNGKCVKLKNDPRSSEPALSLEACKMFCNEYGLLWPRPTGEADLGNFLSKINLNSIEVKILKKGATDDLMEAAAKRFKEQVSLAIPRGSTPKLTGKAVDVYLVNENPNEKAFSLEMDESYGLRVSPSGADRVNATITANSFFGMRHGLETLSQLFVFDDIRDHLLMVRDVNISDKPVYPYRGILLDTARNYYSIESIKRTIEAMAAVKLNTFHWHITDSQSFPFVTTKRPNLYKFGALSPQKVYTKAAIREVVRFGLERGVRVLPEFDAPAHVGEGWQDTDLTVCFKAEPWKSYCGEPPCGQLNPTKDELYQYLEDIYSDMAEVFDTTDIFHMGGDEVSEACWNSSDSIQNFMMQNRWDLDKESFLKLWNYFQQKAQDKAYKAFGKKLPLILWTSTLTNYKHIDDYLNKDDYIIQVWTTGVDPQIKGLLEKGYRLIMSNYDALYFDCGYGAWVGAGNNWCSPYIGWQKVYDNSPAVIALEHRDQVLGGEAALWSEQSDTSTLDGRLWPRAAALAERLWAEPATSWQDAEYRMLHIRERLVRMGIQAESLQPEWCYQNEGYCYS,val_MD_idx007045,isomaltotriose +val_WT_idx011995,val,CC(C)(O/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12)c1csc(=N)[nH]1)C(=O)[O-],MLKVISSLLVYMTASVMAVASPLAHSGEPSGEYPTVNEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEAEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSANVLYGGCAVHELSSTSAGNVADADLAEWPTSVERIQKHYPEAEVVIPGHGLPGGLDLLQHTANVVKAHKNRSVAE,val_WT_idx011995,nadh +val_WT_idx010735,val,Nc1c(O)nc(O)nc1NC[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MAAAAMHTSAEFINLKPNMWKKNPVRASGSCCLGSSSGDEISRKRKLPILLFDVMDTIVRDPFYQDVPAFFGMPMKQLLECKHPMVWIEFEKGLIDEEELARNFFIDGRDFDLEGLKECMRSGYSYLDGMQELLQTLAADDFEIHAFTNYPIWYNIIEDKLKLSAYLSWTFCSCIAGKRKPDPEFYLEVVGHLGVEPCDCIFIDDRPTNVKCAIEIGMGGLCFENADSLAKDLSDLGINVSVPKL,val_WT_idx010735,geranylgeraniol +val_WT_idx005186,val,O=CCO,MATFVELSTKAKMPIVGLGTWKSPLGKVKEAVKVAIDAGYRHIDCAYVYQNEHEVGEAIQEKIQEKAVKREDLFIVSKLWPTFFERPLVRKAFEKTLKDLKLSYLDVYLIHWPQGFKSGDDLFPKDDKGNAIGGKATFLDAWEAMEELVDEGLVKALGVSNFSHFQIEKLLNKPGLKYKPVTNQVECHPYLTQEKLIQYCHSKGITVTAYSPLGSPDRPWAKPEDPSLLEDPKIKEIAAKHKKTAAQVLIRFHIQRNVIVIPKSVTPARIVENIQVFDFKLSDEEMATILSFNRNWRACNVLQSSHLEDYPFNAEY,val_WT_idx005186,l-rhamnose +val_MD_idx004300,val,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CCCC(=O)O,MALRGVSVRLLSRGPGLHVLRTWVSSAAQTEKGGRTQSQLAKSSRPEFDWQDPLVLEEQLTTDEILIRDTFRTYCQERLMPRILLANRNEVFHREIISEMGELGVLGPTIKGYGCAGVSSVAYGLLARELERVDSGYRSAMSVQSSLVMHPIYAYGSEEQRQKYLPQLAKGELLGCFGLTEPNSGSDPSSMETRAHYNSSNKSYTLNGTKTWITNSPMADLFVVWAPCEDGCIRGFLLEKGMRGLSAPRIQGKFSLRASATGMIIMDGVEVPEENVLPGASSLGGPFGCLNNARYGIAWGVLGASEFCLHTARQYALDRMQFGVPLARNQLIQKKLADMLTEITLGLHACLQLGRLKDQDKAAPEMVSLLKRNNCGKALDIARQARDMLGGNGISDEYHVIRHAMNLEAVNTYEGTHDIHALILGRAITGIQAFTASK,val_MD_idx004300,l-tyrosine +val_MD_idx000804,val,C[C@@H](N)C(=O)O,MKRHYEAVVIGGGIIGSAIAYYLAKENKNTALFESGTMGGRTTSAAAGMLGAHAECEERDAFFDFAMHSQRLYKGLGEELYALSGVDIRQHNGGMFKLAFSEEDVLQLRQMDDLDSVSWYSKEEVLEKEPYASGDIFGASFIQDDVHVEPYFVCKAYVKAAKMLGAEIFEHTPVLHVERDGEALFIKTPSGDVWANHVVVASGVWSGMFFKQLGLNNAFLPVKGECLSVWNDDIPLTKTLYHDNCYIVPRKSGRLVVGATMKPGDWSETPDLGGLESVMKKAKTMLPAIQNMKVDRFWAGLRPGTKDGKPYIGRHPEDSRILFAAGHFRNGILLAPATGALISDLIMNKEVNQDWLHAFRIDRKEAVQI,val_MD_idx000804,20alpha-hydroxy-4-pregnen-3-one +val_WT_idx010614,val,CCCCCCCCCC(O)=N[C@H]1CCOC1=O,MANVIKARPKLYVMDNGRMRMDKNWMIAMHNPATIHNPNAQTEFVEFPIYTVLIDHPEGKILFDTSCNPNSMGPQGRWAESTQQMFPWTATEECYLHNRLEQLKVRPEDIRYVVASHLHLDHAGCLEMFTNATIIVHEDEFNGALQCYARNQKEGAYIWADIDAWIKNNLQWRTVKRHEDNILLAEGVKVLNFGSGHAWGMLGLHVELPETGGIILASDAIYTAESYGPPIKPPGIIYDSLGYMNTVERIRRIAQETKSQVWFGHDAEQFKKFRKSTEGYYE,val_WT_idx010614,nad+ +val_WT_idx009918,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MLHRCSRVLSQFLGRGNSKMLREAYSTSLHCVQAQEGMSVSPDVIAKIEEGYAKLQAAPECHSLLKKYLTKEVVDQLKDKKTKLGANLLDVIQSGVANLDSGVGVYAPDAEAYTLFKPLFDPLIQDYHNGFAPDAKQPNTDLGEGKTSALVDLDPEGKFINSTRIRCGRSLQGYPFNPCLSEANYLEMESKVKAIFDNITDPELAGKYFPLDGMTKEIQDQLIKDHFLFKEGDRFLQAANACRYWPKGRGIFHNNQKTFLIWCNEEDHLRIISMQEGGNVGQVLERLIKGVKTIEKQAPFSRDDRLGWLTFCPSNLGTTVRASVHIRLPKISAKPDFKSICDGLKLQIRGIHGEHSESEGGVYDISNKARLGLTEFEAVKQMYDGIAHLIALEKAA,val_WT_idx009918,d-galacturonic acid +val_WT_idx007263,val,O=C[C@H](O)CO,MKIYIDGEWRDSSSGETIKKYNPSTGEVLDTFPAATRNDVDAAIDSAEDAFKRWSDMTSMERSKILYKALELISKDKDQLTDLLIKENGKVKREAMDETEGVIDQLQYYTEFERKLTGDIVEGTSNKRKIFQYKVPYGIVIAITPWNFPAAMVIRKLAPALLTGNTVILKPSSDTPLTAEWLVKKFVDAGIPKGVLNLITGKGSEIGDYIVEHKKVSLITMTGSTSTGQRIMEKASKNMAKLILELGGKAPFMVWKDANIERALKSLVWAKYLNVGQSCIAAERLYIHEDIYDEFMKKFIEVSKRIKLGDPESSDMGPLINKSAVETTEKYVDIARSSGYKILLGGKKPELSGKYKNGYFYEPTIIENVPQDSPLFQEEIFGPVIGAESVSSVDELYEKANDSKYGLASYLFTEDPELIFEASEKIRFGELYVNMPGPEASQGYHTGFRLTGQAGEGSKYGISEYLKLKNVYVDYSRGNLSISTVNDDLFKNL,val_WT_idx007263,n-carbamoyl-beta-alanine +val_WT_idx014001,val,O=C([O-])CCS(=O)[O-],MSILIDKNTKVICQGFTGSQGTFHSEQAIAYGTKMVGGVTPGKGGTTHLGLPVFNTVREAVAATGATASVIYVPAPFCKDSILEAIDAGIKLIITITEGIPTLDMLTVKVKLDEAGVRMIGPNCPGVITPGECKIGIQPGHIHKPGKVGIVSRSGTLTYEAVKQTTDYGFGQSTCVGIGGDPIPGSNFIDILEMFEKDPQTEAIVMIGEIGGSAEEEAAAYIKEHVTKPVVGYIAGVTAPKGKRMGHAGAIIAGGKGTADEKFAALEAAGVKTVRSLADIGEALKTVLK,val_WT_idx014001,adenosine +val_WT_idx004047,val,Cc1ccccc1C=O,MVSAHFILIHTICHGAWLWYKLIPLLQSAGHNATAIDLVASGIDPRQLEQIGTWEQYSEPLFTLIESIPEGKKVILVGESGGGINIALAAEKYPEKVSALVFHNALMPDIDHSPAFVYKKFSEVFTDWKDSIFSNYTYGNDTVTAVELGDRTLAENIFSNSPIEDVELAKHLVRKGSFFEQDLDTLPNFTSEGYGSIRRVYVYGEEDQIFSRDFQLWQINNYKPDKVYCVPSADHKIQISKVNELAQILQEVANSASDLLAVA,val_WT_idx004047,sinapoyl-coa +val_WT_idx001187,val,CC(O)=N[C@@H](Cc1c[nH]c2ccccc12)C(=N)O,MKTQTKVMGGHVLLTVFTLCMLCSAVRAQLSPDIYAKSCPNLLQIVRDQVKIALKAEIRMAASLIRLHFHDCFVNGCDASVLLDGTNSEKLAIPNVNSVRGFEVIDTIKAAVENACPGVVSCADILTLAARDSVYLSGGPQWRVALGRKDGLVANQSSANNLPSPFEPLDAIIAKFAAVGLNVTDVVALSGAHTFGQAKCDLFSNRLFNFTGAGTPDSTLETTLLSDLQTVCPIGGNGNKTAPLDRNSTDAFDNNYFKNLLEGKGLLSSDQILFSSDLAVNTTKRLVEAYSRSQYLFFRDFTCSMIRMGSLVNGASGEVRTNCRVIN,val_WT_idx001187,nad+ +val_WT_idx007849,val,CC1=CC(=O)c2ccccc2C1=O,MAVLSSVSSLIPFSYGATRLTSKASLASRTSGFNLSSRWNSTRNSPMLYLSRAVTNNSGTTEISDNETAPRTYSWPDNKRPRVCILGGGFGGLYTALRLESLVWPEDKKPQVVLVDQSERFVFKPMLYELLSGEVDVWEIAPRFSDLLTNTGIQFLRDRVKTLLPCDHLGVNGSEISVTGGTVLLESGFKIEYDWLVLALGAESKLDVVPGAMELAFPFYTLEDAIRVNEKLSKLERKNFKDGSAIKVAVVGCGYAGVELAATISERLQDRGIVQSINVSKNILTSAPDGNREAAMKVLTSRKVQLLLGYLVQSIKRASNLEEDEGYFLELQPAERGLESQIIEADIVLWTVGAKPLLTKLEPSGPNVLPLNARGQAETDETLRVKGHPRIFALGDSSSLRDSNGKILPTTAQVAFQEADFTGWNIWAAINNRPLLPFRFQNLGEMMTLGRYDAAISPSFIEGLTLEGPIGHAARKLAYLIRLPTDEHRFKVGISWFAKSAVDSIALLQSNLTKVLSGS,val_WT_idx007849,cefamandole +val_MD_idx002699,val,C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12,MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRDGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY,val_MD_idx002699,syringaldazine +val_WT_idx012699,val,O=C=O,MSPQTETKASVGFKAGVKDYKLNYYTPDYETKDTDILAAFRVTPQPGVPPEEAGAAVAAESSTGTWTTVWTDGLTSLDRYKGRCYHIEPVAGEENQYIAYVAYPLDLFEEGSVTNMFTSIVGNVFGFKALRALRLEDLRIPNSYIKTFQGPPHGIQVERDKLNKYGRPLLGCTIKPKLGLSAKNYGRAVYECLRGGLDFTKDDENVNSQPFMRWRDRFLFCAEALFKSQAETGEIKGHYLNATAGTCEEMMKRAVFARELGVPIVMHDYLTGGFTANTSLAHYCRDNGLLLHIHRAMHAVIDRQKNHGMHFRVLAKALRLSGGDHIHAGTVVGKLEGEREITLGFVDLLRDDFIEKDRSRGIYFTQDWVSLPGVLPVASGGIHVWHMPALTEIFGDDSVLQFGGGTLGHPWGNAPGAVANRVALEACVQARNEGRDLAREGNEIIREASKWSPELAAACEVWK,val_WT_idx012699,d-arginine +val_MD_idx001100,val,OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,MENGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYGEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMYEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFATVAECRVLQKLGADAVGMSTVPEVIVARHCGLRVFGFSLITNKVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLPDKAS,val_MD_idx001100,nadph +val_MD_idx000530,val,CC(=O)c1ccc(O)cc1,MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFAATTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGKRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG,val_MD_idx000530,nad+ +val_MD_idx007913,val,C=C(OP(=O)(O)O)C(=O)O,MSPSKMNATVGSTSEVEQKIRQELALSDEVTTIRRNAPAAVLYEDGLKENKTVISSSGALIAYSGVKTGRSPKDKRIVEEPTSKDEIWWGPVNKPCSERTWSINRERAADYLRTRDHIYIVDAFAGWDPKYRIKVRVVCARAYHALFMTNMLIRPTEEELAHFGEPDFTVWNAGQFPANLHTQDMSSKSTIEINFKAMEMIILGTEYAGEMKKGIFTVMFYLMPVHHNVLTLHSSANQGIQNGDVTLFFGLAGTGKTTLSADPHRLLIGDDEHCWSDHGVFNIEGGCYAKCINLSAEKEPEIFDAIKFGSVLENVIYDEKSHVVDYDDSSITENTRCAYPIDYIPSAKIPCLADSHPKNIILLTCDASGVLPPVSKLTPEQVMYHFISGYTSKMAGTEQGVTEPEPTFSSCFGQPFLALHPIRYATMLATKMSQHKANAYLINTGWTGSSYVSGGKRCPLKYTRAILDSIHDGSLANETYETLPIFNLQVPTKVNGVPAELLNPAKNWSQGESKYRGAVTNLANLFVQNFKIYQDRATPDVLAAGPQFE,val_MD_idx007913,6-formylpterin +val_WT_idx010804,val,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,MVQAHGGRSRAQPLTLSLGAAMTQPPPEKTPAKKHVRLQERRGSNVALMLDVRSLGAVEPICSVNTPREVTLHFLRTAGHPLTRWALQRQPPSPKQLEEEFLKIPSNFVSPEDLDIPGHASKDRYKTILPNPQSRVCLGRAQSQEDGDYINANYIRGYDGKEKVYIATQGPMPNTVSDFWEMVWQEEVSLIVMLTQLREGKEKCVHYWPTEEETYGPFQIRIQDMKECPEYTVRQLTIQYQEERRSVKHILFSAWPDHQTPESAGPLLRLVAEVEESPETAAHPGPIVVHCSAGIGRTGCFIATRIGCQQLKARGEVDILGIVCQLRLDRGGMIQTAEQYQFLHHTLALYAGQLPEEPSP,val_WT_idx010804,glyoxylate +val_WT_idx013169,val,CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O,MDSSTATAMTAPFIDPTDHVNLKTDTDASENRRMGNYKPSIWNYDFLQSLATHHNIVEERHLKLAEKLKGQVKFMFGAPMEPLAKLELVDVVQRLGLNHRFETEIKEALFSIYKDESNGWWFGHLHATSLRFRLLRQCGLFIPQDVFKTFQNKTGEFDMKLCDNVKGLLSLYEASYLGWKGENILDEAKAFATKYLKSAWENISEKWLAKRVKHALALPLHWRVPRIEARWFIEAYEQEANMNPTLLKLAKLDFNMVQSIHQKEIGELARWWVTTGLDKLAFARNNLLQSYMWSCAIASDPKFKLARETIVEIGSVLTVVDDAYDVYGSMDELDLYTSSVERWSCVEIDKLPNTLKLIFMSMFNKTNEVGLRVQHERGYNSIPTFIKAWVQQCKSYQKEARWFHGGHTPPLEEYSLNGLVSIGFPLLLITGYVAIAENEAALDKVHPLPDLLHYSSLLSRLINDIGTSPDEMARGDNLKSIHCYMNGTGASEEVAREHIKGVIEENWKILNQCCFDQSQFQEPFITFNLNSVRGSHFFYEFGDGFGVTDSWTKVDMKSVLIDPIPLGEE,val_WT_idx013169,"5,10-methylenetetrahydrofolate" +val_WT_idx009997,val,C=C(C)CCOP(=O)(O)O,MIILKLGGSVITRKDSEEPAIDRDNLERIASEIGNASPSSLMIVHGAGSFGHPFAGEYRIGSEIENEEDLRRRRFGFALTQNWVKKLNSHVCDALLAEGIPAVSMQPSAFIRAHAGRISHADISLIRSYLEEGMVPVVYGDVVLDSDRRLKFSVISGDQLINHFSLRLMPERVILGTDVDGVYTRNPKKHPDARLLDVIGSLDDLESLDGTLNTDVTGGMVGKIRELLLLAEKGVESEIINAAVPGNIERALLGEEVRGTRITGKH,val_WT_idx009997,d-xylose +val_WT_idx007034,val,[Fe+2],MSSRSTRASKLVTSGQQRLGGDRPNLSARPVTRAISHPGPLTRRDFLRLAGGAALGLGIVSGLPTWAAWGGRAWAAAVNPASGGPLPLPGQSGLFGLLAPTGPFTLTAAPQPGLLPATGGPLLTYMAEHEGRVYHNPVLVLEKGQDFAVRLVNELGAIGPAPGGHGDAHGAGHGGHTPAASSGSNDAGPDTIIHWHGVDCPWRQAGHPMYAVGPGGHYDYAFPITNRAGTYWYHPHPHGDTARQAYLGLASFFIVRDDEERAFARELDLTLGVTDIPLVLQDKRIGPDGGLVYTPTQDELFMGYLGDRVLVNGAHLPTLSAATRVYRFRLLNGSTARIFNLSFVPSGGAGGSKGKATARPPVLPMTLIANDGGFLPSPRQVDGLFLAPGERAEVLLDLRGLDVGEVAWLRNLPFDPMHNEMDHAGGGTGEAGGTGHGGGHGDAGTHAVAKGTGGDHGSAVPHGMTRATMPRLTDAAEGSGGHGAGGGAHGETGGLAEGGGYPILRVSVDRAERYDRKVPERFSSSGDAVGALADLPAFTRTLRLEADGKRWTIAGETFAMDRFPITIPDRRRELWAIENAARSMPHPMHLHGYFFRVRERRGSPAQVRALAADGAGRLPTDLGLKDTVLAWPGETVLADVDFGAPAYPGEQVFLFHCHNLEHEDQGMMVNVSLP,val_WT_idx007034,arabinotriose +val_WT_idx006049,val,CO,MKRNMKQAKSGRMLPSFLALLLGSGLAFNAQANTSTLKVCAASDEMPYSNKQQEGFENQLAKILADTMDRELEFVWSDKAAIFLVTEKLLKNQCDVVMGVDKGDPRVATSDPYYKSGYAFIYPADKGLDIKNWQSPALKDMSKFAIVPGSPSEVMLREIDKYEGNFNYTMSLIGFKSRRNQYVRYAPDLLVSEVVSGKADIAHIWAPEAARYVKSASVPLKMVVSEEIAPTRDGEGVRQQFEQSIAVRSDDQELLKEINTALHKADPKIKAVLKDEGIPLL,val_WT_idx006049,atp +val_WT_idx009528,val,O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,MAAPGALLVMGVSGSGKSTVGALLASELGWKFYDADDYHPEENRRKMGKGIPLNDQDRIPWLCNLHDILLRDVASGQRVVLACSALKKTYRDILTQGKDGVALKCEESGKEAKQAEMQLLVVHLSGSFEVISGRLLKREGHFMPPELLQSQFETLEPPAAPENFIQISVDKNVSEIIATIMETLKMK,val_WT_idx009528,4-methoxybenzyl alcohol +val_WT_idx000981,val,O=P(O)(O)OC[C@H](O)CO,METRDVLIVGGGVIGCATAYELSQYKLKVTLVEKHHYLAQETSHANSGVIHTGIDPNPHKLTAKYNILGKKLWLNTYFKRLGFPRQKIRTLIVAFNEMEREQLEVLKQRGIANQINLEDIQMLSKEETLKLEPYVNPEIVAGLKIEGSWAIDPVLASKCLALAAQQNKVQICTNTEVTNISKQVDGTYLVWTNNETTPSFKVKKIIDAAGHYADYLAHLAKADDFEQTTRRGQYVVVTNQGELHLNSMVFMVPTIHGKGVIVSPMLDGNFLVGPTALDGVDKEATRYITKDAPCMLTKIGKHMVPSLNINNALISFAGSRPIDKATNDFIIRVAHNDPDFVILGGMKSPGLTAAPAIVREAVRLLNWKLTKKPNWNGKYNLPWI,val_WT_idx000981,menadione +val_WT_idx010055,val,N[C@@H](CCC(O)=NP(=O)(O)O)C(=O)O,MNAIILAAGFGSRLMPLTKDQPKCMVEYKNKKIIDYEIEALKSAGINEIAVVGGYLNDVLKNYLNKYDIEHFFINSKYDKTNMVHTFFCAKDFMLKCIEEKQDLIISYADIVYFQDCVQKLINAKEELAIVVDKSWCKLWSKRFANPLEDAETLKMTNGYIIELGKKANAYDEIEAQYIGLFKFSYQFLSEVIAFYEMLDRDILYDNKNFENMYMTSFLQALIEKYNNAKAVEIDGNWCEIDFMSDLEVQIEK,val_WT_idx010055,tropinone +val_WT_idx013026,val,O=C(O)[C@H]1NCC[C@@H]1O,MTKNIAQAAVKFEQWQPKIEQESYLTINSLECHTGGEPLRIITSGFPVLKGNTILAKANDCKQNYDQLRRALMFEPRGHADMYGAIITDAERDDSHFGAVFIHNEGYSSMCGHAVIALTKTAVESGVVARTGDVTQVVIDVPCGQIYAMAYSHNNVVKHVSFQCVPSFVYAKDQQVEVDGIGMVQFDIAYGGAFYAYVQASSLGLSLVPEQQEKLIAYGRKIKQAIIPQFEINHPTTAELSFLYGVIFIDDSPNQDVHSRNVCIFADGELDRSPTGSGVSGRIALHHAKQQIVLNETITIESILASSFSVRAIETVCFAGFDAVIPEVTGDAYVCGKGQWFINAEDPLKYGFLLR,val_WT_idx013026,nicotinamide +val_WT_idx000209,val,O=C(CO)[C@@H](O)CO,MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT,val_WT_idx000209,11-cis-retinol +val_WT_idx005082,val,C[C@H](O)[C@@H](C)O,MSKMRGFAMVDFGKAEWIEKERPKPGPYDAIVKPIAVAPCTSDIHTVFEAAFPREMCEFPRILGHEAVGEVVEVGSHVKDFKPGDRVVVPAITPDWRTLDVQRGYHQHSGGMLAGWKFSNPLKEGGKDGVFAEYFHVNDADMNLAHLPDEIKPEVAVMATDMMTTGFHGAELADIPLGGTVAVIGIGPVGLMAVAGARLLGAGRIIAVGSRPVCVEAAKYYGATDIVNRREHPDIAGRILELTGGEGVDSVIIAGGNVDVMKTAVKIVKPGGTVANINYFGSGDYLPIPRIEWGQGMAHKTIKGGLCPGGRLRMERLLDLIKYGRVDPSRLITHKFKGFDKIPEALYLMKDKPKDLIKPVVIIEE,val_WT_idx005082,6-carboxyhexanoyl-coa +val_MD_idx001555,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MRGLLVGRMQPFHRGALQVIKSILEEVDELIICIGSAQLSHSIRDPFTAGERVMMLTKALSENGIPASRYYIIPVQDIECNALWVGHIKMLTPPFDRVYSGNPLVQRLFSEDGYEVTAPPLFYRDRYSGTEVRRRMLDDGDWRSLLPESVVEVIDEINGVERIKHLAKKEVSELGGIS,val_MD_idx001555,nadp+ +val_MD_idx008306,val,CC(C)=CCC/C(C)=C/COP(=O)(O)OP(=O)(O)O,MSSLIMQVVIPKPAKFFHNNLFSLSSKRHRFSTTTTTRGGRWARCSLQTGNEIQTERRTGGYQPTLWDFSTIQSFDSEYKEEKHLMRAAGMIDQVKMMLQEEVDSIRRLELIDDLRRLGISCHFEREIVEILNSKYYTNNEIDERDLYSTALRFRLLRQYDFSVSQEVFDCFKNAKGTDFKPSLVDDTRGLLQLYEASFLSAQGEETLRLARDFATKFLQKRVLVDKDINLLSSIERALELPTHWRVQMPNARSFIDAYKRRPDMNPTVLELAKLDFNMVQAQFQQELKEASRWWNSTGLVHELPFVRDRIVECYYWTTGVVERRQHGYERIMLTKIIALVTTIDDVFDIYGTLEELQLFTTAIQRWDIESMKQLPPYMQICYLALFNFVNEMAYDTLRDKGFDSTPYLRKVWVGLIESYLIEAKWYYKGHKPSLEEYMKNSWISIGGIPILSHLFFRLTDSIEEEAAESMHKYHDIVRASCTILRLADDMGTSLDEVERGDVPKSVQCYMNEKNASEEEAREHVRSLIDQTWKMMNKEMMTSSFSKYFVEVSANLARMAQWIYQHESDGFGMQHSLVNKMLRDLLFHRYE,val_MD_idx008306,glyoxylate +val_WT_idx009262,val,CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O,MMTSCRNIDLGTMMMACGCGRRQFPSLAKTVCKFTSSNRSYGGLVGSCKAVPTKSKEISLLNGIGQSQTVSFDLKQESKQPISLVTLFELVAVDLQTLNDNLLSIVGAENPVLISAAEQIFGAGGKRMRPGLVFLVSHATAELAGLKELTTEHRRLAEIIEMIHTASLIHDDVLDESDMRRGKETVHELFGTRVAVLAGDFMFAQASWYLANLENLEVIKLISQVIKDFASGEIKQASSLFDCDTKLDEYLLKSFYKTASLVAASTKGAAIFSRVEPDVTEQMYEFGKNLGLSFQIVDDILDFTQSTEQLGKPAGSDLAKGNLTAPVIFALEREPRLREIIESEFCEAGSLEEAIEAVTKGGGIKRAQELAREKADDAIKNLQCLPRSGFRSALEDMVLYNLERID,val_WT_idx009262,atp +val_WT_idx003249,val,Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,MAPLLAAAMNHAAAHPGLRSHLVGPNNESFSRHHLPSSSPQSSKRRCNLSFTTRSARVGSQNGVQMLSPSEIPQRDWFPSDFTFGAATSAYQIEGAWNEDGKGESNWDHFCHNHPERILDGSNSDIGANSYHMYKTDVRLLKEMGMDAYRFSISWPRILPKGTKEGGINPDGIKYYRNLINLLLENGIEPYVTIFHWDVPQALEEKYGGFLDKSHKSIVEDYTYFAKVCFDNFGDKVKNWLTFNEPQTFTSFSYGTGVFAPGRCSPGLDCAYPTGNSLVEPYTAGHNILLAHAEAVDLYNKHYKRDDTRIGLAFDVMGRVPYGTSFLDKQAEERSWDINLGWFLEPVVRGDYPFSMRSLARERLPFFKDEQKEKLAGSYNMLGLNYYTSRFSKNIDISPNYSPVLNTDDAYASQEVNGPDGKPIGPPMGNPWIYMYPEGLKDLLMIMKNKYGNPPIYITENGIGDVDTKETPLPMEAALNDYKRLDYIQRHIATLKESIDLGSNVQGYFAWSLLDNFEWFAGFTERYGIVYVDRNNNCTRYMKESAKWLKEFNTAKKPSKKILTPA,val_WT_idx003249,l-tryptophan +val_MD_idx004273,val,C=Cc1c2[nH]c(c1C)Cc1[nH]c(c(CCC(=O)O)c1C)Cc1[nH]c(c(C)c1CCC(=O)O)Cc1[nH]c(c(C)c1C=C)C2,MGRTVVVLGGGISGLAASYHLSRAPCPPKVVLVESSERLGGWIRSVRGPNGAIFELGPRGIRPAGALGARTLLLVSELGLDSEVLPVRGDHPAAQNRFLYVGGALHALPTGLRGLLRPSPPFSKPLFWAGLRELTKPRGKEPDETVHSFAQRRLGPEVASLAMDSLCRGVFAGNSRELSIRSCFPSLFQAEQTHRSILLGLLLGAGRTPQPDSALIRQALAERWSQWSLRGGLEMLPQALETHLTSRGVSVLRGQPVCGLSLQAEGRWKVSLRDSSLEADHVISAIPASVLSELLPAEAAPLARALSAITAVSVAVVNLQYQGAHLPVQGFGHLVPSSEDPGVLGIVYDSVAFPEQDGSPPGLRVTVQLGGSWLQTLEASGCVLSQELFQQRAQEAAATQLGLKEMPSHCLVHLHKNCIPQYTLGHWQKLESARQFLTAHRLPLTLAGASYEGVAVNDCIESGRQAAVSVLGTEPNS,val_MD_idx004273,nadh +val_WT_idx012339,val,O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1,MSVAGGEIRGDTGGEDTAAPGRFSFSPEPTLEDIRRLHAEFAAERDWEQFHQPRNLLLALVGEVGELAELFQWKTDGEPGPQGWSPRERAALQEELSDVLIYLVALAARCRVDLPLAVLSKMDINRRRYPAHLARSSSRKYTELPHGAISEDQAVGPADIPCDSTGQTST,val_WT_idx012339,androstenedione +val_MD_idx004235,val,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MQEILDAILSGDAASADYAALALPESYRAVTLHKGEERMFDGLASRDKDPRKSLHLDDVPLPELGPGEALVAVMASSVNYNDVWSSIFEPVSTFGFLERYGRLSPLTARHDLPYHVLGSDLAGVVLRTGAGVNAWKPGDEVVAHCLSVELESPDGHNDTMMDPEQRIWGFETNFGGLAQLALVKTNQLLPKPKHLTWEEAASPGLVNSTAYRQLVSRNGAGLKQGDNVLIWGASGGLGSYATQYALAGGATPICVVSSPRKADICRAMGAEAIIDRSAEGYRFWKDEHHQDPREWKRLGGKIREFTGGEDVDIVFEHPGRETFGASVYVTRKGGTIVTCASTSGYMHQYDNRYLWMSLKRIVGSHFANYREAFEANRLVAKGKIHPTLSKVYALEETGQAALDVHHNKHQGKVGVLCLAPREGLGVTDPELRSKHLTKINAFRNV,val_MD_idx004235,glutaryl-coa +val_WT_idx008883,val,OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,MEIQNKAMFITYADSLGKNLKDVRKVLKEDIGDAIGGVHLLPFFPSTGDRGFAPSDYTRVDSAFGDWSDVEALGEEYYLMFDFMINHISRESVMYQDFKKNHDESKYKDFFIRWEKFWAKAGENRPTQADVDLIYKRKDKAPTQEITFDDGTTENLWNTFGDEQIDIDVNSAIAKEFIKTTLEDMVKHGANLIRLDAFAYAVKKVDTNDFFVEPEIWDTLNEVREILTPLKAEILPEIHEHYSIPKKINDHGYFTYDFALPMTTLYTLYSGKTNQLAKWLKMSPMKQFTTLDTHDGIGVVDARDVLTDEEIDYASEELYKVGANVKKTYSSASYNDLDIYQINSTYYSALGNDDAAYLLSRIFQVFAPGIPQIYYVGLLAGESDIELLESSKEGRNINRHYYSVDEVKEEVKRPVVAKLLKLLSWRNNFAAFDLDGSIDVETPSDTTIKITRKDKSGENVAVLVANAADKTFTITANGEEILANTEADKQQL,val_WT_idx008883,l-aspartate +val_MD_idx004784,val,CN(C)c1ccc(N=Nc2ccccc2C(=O)O)cc1,MSKLLVVKAHPLTKEESRSVRALETFLASYRETNPSDEIEILDVYAPETNMPEIDEELLSAWGALRAGAAFETLSENQQQKVARFNELTDQFLSADKVVIANPMWNLNVPTRLKAWVDTINVFGKTFQYTAEGPKPLTSGKKALHIQSNGGFYEGKDFASQYIKAILNFIGVDQVDGLFIEGIDHFPDRAEELLNTAMTKATEYGKTF,val_MD_idx004784,cyanidin +val_WT_idx002789,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,MSTEKLKHHKIIFVVGGPGSGKGTQCEKIVHKYGYTHLSTGDLLRAEVSSGSERGKKLQAIMEKGELVPLDTVLDMLRDAMLAKADTSKGFLIDGYPREVKQGEEFEKKIAPPTLLLYVDAGKETMVKRLLKRGETSGRVDDNEETIKKRLETYYKATEPVIAFYKGRGIVRQLNAEGTVDEVFQQVCSYLDKL,val_WT_idx002789,"2,6-dimethoxyphenol" +val_WT_idx007470,val,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,MSIETNTYDVIVVGSGAGAMLAAARAHDLGLSVLVVEKSDKYGGTSAVSGGAVWIPNNSQMQIKDSFDEALTYLKAATQGLVAEDRLLAYLESAPQMVEYINANMTLQYFPCHRYPDYYQHLPGAKPGGRTMEPMLFDAALLGDEFANLRMAYTGTLLMGKASMTATEAHVMLAKEPGWMLQVIKSLGRYYLDLPWRLKSRHDRKRGLGNAMAAGLRHALLERKVPLWLNTPFESLITEGAENKRVTGIVVKRNGQTLQLTARRGVVLGAGGFERNQQMREQYLPKPTNAAWSATPPHNTGDTIRAAMDIGARAELMDWAWWVPSIHVPGEAAQTGLFAERNLPGCIVVNGKGQRFINEASPYLEFGAAMYENHARSGSAVPAWLIFDGKFRYNYPMGPLMPGQIQPDRKAWLGKVYWRDDTLEGLAKQIGVDAAGLKQSVELNNQYAQDGKDREFDKGGNVFDRYYGDYNVKPNPCLAPIGKPPYYAMRVDAGDIGTKGGLLTDKDARVLDESDRPIEGLYCIGNNSASVMGKAYPGAGGTLGPAMTFGFRAANHIAASK,val_WT_idx007470,ceftazidime +val_MD_idx000625,val,CCCCCC(/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)OO,MSRQSISLRFPLLLLLLSPSPVFSADPGAPAPVNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPEIWTWLRTTLRPSPSFIHFLLTHGRWLWDFVNATFIRDTLMRLVLTVRSNLIPSPPTYNIAHDYISWESFSNVSYYTRILPSVPRDCPTPMDTKGKKQLPDAEFLSRRFLLRRKFIPDPQSTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDNLERQYQLRLFKDGKLKYQMLNGEVYPPSVEEAPVLMHYPRGIPPQSQMAVGQEVFGDLPGLMLYATIWLREHNRVCDLLKAEHPTWGDEQLFQTARLILIGETIKIVIEEYVQQLSGYFLQLKFDPELLFGAQFQYRNRIAMEFNQLYHWHPLMPDSFRVGPQDYSYEQFLFNTSMLVDYGVEALVDAFSRQPAGRIGGGRNIDHHILHVAVDVIKESRVLRLQPFNEYRKRFGMKPYTSFQELTGEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEMGAPFSLKGLLGNPICSPEYWKASTFGGEVGFNLVKTATLKKLVCLNTKTCPYVSFHVPDPRQEDRPGVERPPTEL,val_MD_idx000625,glyceraldehyde +val_MD_idx006765,val,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CF,MKDGMRVGERFTHDFVVPPHKTVRHLYPESPEFAEFPEVFAAGFMVGLMEWACVRAMAPYLEPGEGSLGTAICVTHTAATPPGLTVTVTAELRSVEGRRLSWRVSAHDGVDEIGSGTHERAVIHLEKFNAKVRQKTPAG,val_MD_idx006765,4-nitrophenyl phosphate +val_WT_idx001452,val,CC1(C)S[C@@H]2[C@H](N=C(O)CCC[C@@H](N)C(=O)O)C(=O)N2[C@H]1C(=O)O,MDTTVPTFSLAELQQGLHQDEFRRCLRDKGLFYLTDCGLTDTELKSAKDLVIDFFEHGSEAEKRAVTSPVPTMRRGFTGLESESTAQITNTGSYSDYSMCYSMGTADNLFPSGDFERIWTQYFDRQYTASRAVAREVLRATGTEPDGGVEAFLDCEPLLRFRYFPQVPEHRSAEEQPLRMAPHYDLSMVTLIQQTPCANGFVSLQAEVGGAFTDLPYRPDAVLVFCGAIATLVTGGQVKAPRHHVAAPRRDQIAGSSRTSSVFFLRPNADFTFSVPLARECGFDVSLDGETATFQDWIGGNYVNIRRTSKA,val_WT_idx001452,5alpha-androstane-3alpha-ol-17-one +val_WT_idx013056,val,C=CC#N,MNGVYDVGGTDGLGPINRPADEPVFRAEWEKVAFAMFPATFRAGFMGLDEFRFGIEQMNPAEYLESPYYWHWIRTYIHHGVRTGKIDLEELERRTQYYRENPDAPLPEHEQKPELIEFVNQAVYGGLPASREVDRPPKFKEGDVVRFSTASPKGHARRARYVRGKTGTVVKHHGAYIYPDTAGNGLGECPEHLYTVRFTAQELWGPEGDPNSSVYYDCWEPYIELVDTKAAAA,val_WT_idx013056,(s)-reticuline +val_MD_idx001599,val,O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,MQFALALDTNSGPHQIRSCEGDGIDRLEKLSIGGRKQEKALRNRCFGGRVAATTQCILTSDACPETLHSQTQSSRKNYADANRVSAIILGGGTGSQLFPLTSTRATPAVPVGGCYRLIDIPMSNCFNSGINKIFVMSQFNSTSLNAHIHRTYLEGGINFADGSVQVLAATQMPEEPAGWFQGTADSIRKFIWVLEDYYSHKSIDNIVILSGDQLYRMNYMELVQKHVEDDADITISCAPVDESRASKNGLVKIDHTGRVLQFFEKPKGADLNSMRVETNFLSYAIDDAQKYPYLASMGIYVFKKDALLDLLKSKYTQLHDFGSEILPRAVLDHSVQACIFTGYWEDVGTIKSFFDANLALTEQPSKFDFYDPKTPFFTAPRCLPPTQLDKCKMKYAFISDGCLLRECNIEHSVIGVCSRVSSGCELKDSVMMGADTYETEEEASKLLLAGKVPVGIGRNTKIRNCIIDMNARIGKNVVITNSKGIQEADHPEEGYYIRSGIVVILKNATINDGSVI,val_MD_idx001599,nadh +val_MD_idx001519,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MPFGNTHNKFKLNYKPEEEYPDLSKHNNHMAKVLTLELYKKLRDKETPSGFTVDDVIQTGVDNPGHPFIMTVGCVAGDEESYEVFKELFDPIISDRHGGYKPTDKHKTDLNHENLKGGDDLDPNYVLSSRVRTGRSIKGYTLPPHCSRGERRAVEKLSVEALNSLTGEFKGKYYPLKSMTEKEQQQLIDDHFLFDKPVSPLLLASGMARDWPDARGIWHNDNKSFLVWVNEEDHLRVISMEKGGNMKEVFRRFCVGLQKIEEIFKKAGHPFMWNQHLGYVLTCASNLGTGLRGGVHVKLAHLSKHPKFEEILTRLRLQKRGTGGVDTAAVGSVFDVSNADRLGSSEVEQVQLVVDGVKLMVEMEKKLEKGQSIDDMIPAQK,val_MD_idx001519,nadph +val_MD_idx000586,val,C=C(C)[C@@H]1CCC2=CCC[C@@H](C)[C@]2(C)C1,MQFFSLVSIFLFLSFLFLLRKWKNSNSQSKKLPPGPWKLPLLGSMLHMVGGLPHHVLRDLAKKYGPLMHLQLGEVSAVVVTSPDMAKEVLKTHDIAFASRPKLLAPEIVCYNRSDIAFCPYGDYWRQMRKICVLEVLSAKNVRSFSSIRRDEVLRLVNFVRSSTSEPVNFTERLFLFTSSMTCRSAFGKVFKEQETFIQLIKEVIGLAGGFDVADIFPSLKFLHVLTGMEGKIMKAHHKVDAIVEDVINEHKKNLAMGKTNGALGGEDLIDVLLRLMNDGGLQFPITNDNIKAIIFDMFAAGTETSSSTLVWAMVQMMRNPTILAKAQAEVREAFKGKETFDENDVEELKYLKLVIKETLRLHPPVPLLVPRECREETEINGYTIPVKTKVMVNVWALGRDPKYWDDADNFKPERFEQCSVDFIGNNFEYLPFGGGRRICPGISFGLANVYLPLAQLLYHFDWKLPTGMEPKDLDLTELVGITIARKSDLMLVATPYQPSRE,val_MD_idx000586,"2,3-hexanedione" +val_MD_idx004094,val,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MDTKLYIDGQWVNSSSGKTVDKYSPVTGQVIGRMEAATRDDVDRAIDAAEDAFWAWNDLGSVERSKIIYRAKELIEKNRAELENIIMEENGKPVKEAKEEVDGVIDQIQYYAEWARKLNGEVVEGTSSHRKIFQYKVPYGIVVALTPWNFPAGMVARKLAPALLTGNTVVLKPSSDTPGSAEWIVRKFVEAGVPKGVLNFITGRGSEIGDYIVEHKKVNLITMTGSTATGQRIMQKASANMAKLILELGGKAPFMVWKDADMDNALKTLLWAKYWNAGQSCIAAERLYVHEDIYDTFMSRFVELSRKLALGDPKNADMGPLINKGALQATSEIVEEAKESGAKILFGGSQPSLSGPYRNGYFFLPTIIGNADQKSKIFQEEIFAPVIGARKISSVEEMYDLANDNKYGLASYLFTKDPNIIFEASERIRFGELYVNMPGPEASQGYHTGFRMTGQAGEGSKYGISEYLKLKNIYVDYSGKPLHINTVRDDLFQ,val_MD_idx004094,4-methyl-2-oxopentanoate +val_WT_idx002442,val,CC(=O)OC[C@H](N)C(=O)O,MSRELMVQDSGDTIGNTPLVLLRNISKGLDARIAVKVEYLNPSCSVKDRIAKSMVDEAEKAGTIVPGKTVLVEGTSGNLGIALAHIGKIRGYKVILVMPATMSVERRAMLRAYGAEVILSDPAEGHPGVIKKVEMLVDKLPNAHCLDQFSNPANPAAHYRTTGPEIWRQTEGKVDIVCFGVGSSGTVTGVGRYLREQNPNIEIYPVEPYESSVLSGLPRGPHKIQGIGAGIVPGNVDRSLFTEILRIKSDDAMQMARRLADEEAILGGISSGANVVAAVELASRPENKGKLIVTTVNSFAERYFTTELYSDVLNEVSQLTFSSDDEAMGIAKKYLGL,val_WT_idx002442,3-phospho-d-glycerate +val_MD_idx004889,val,Cc1cc([O-])cc2c(C(=O)O)c(O)ccc12,MGKRAAHIGLRALADLATPMAVRVAATLRVADHIAAGHRTAAEIASAAGAHADSLDRLLRHLVAVGLFTRDGQGVYGLTEFGEQLRDDHAAGKRKWLDMNSAVGRGDLGFVELAHSIRTGQPAYPVRYGTSFWEDLGSDPVLSASFDTLMSHHLELDYTGIAAKYDWAALGHVVDVGGGSGGLLSALLTAHEDLSGTVLDLQGPASAAHRRFLDTGLSGRAQVVVGSFFDPLPAGAGGYVLSAVLHDWDDLSAVAILRRCAEAAGSGGVVLVIEAVAGDEHAGTGMDLRMLTIFGGKERSLAELGELAAQAGLAVRAAHPISYVSIVEMTAL,val_MD_idx004889,histamine +val_MD_idx002153,val,N[C@@H](CO)C(=O)O,MERYESLFAQLKERKEGAFVPFVTLGDPGIEQSLKIIDTLIEAGADALELDIPFSDPLADGPTIQNATLRAFAAGVTPAQCFEMLALIRQKHPTIPIGLLMYANLVFNKGIDEFYAQCEKVGVDSVLVADVPVEESAPFRQAALRHNVAPIFICPPNADDDLLRQIASYGRGYTYLLSRAGVTGAENRAALPLNHLVAKLKEYNAAPPLQGFGISAPDQVKAAIDAGAAGAISGSAIVKIIEQHINEPEKMLAALKVFVQPMKAATRS,val_MD_idx002153,isocitrate +val_MD_idx007847,val,N[C@@H](Cc1ccc(O)cc1)C(=O)O,MEKSNRSLKDLDLNALFIGDKAENGQLYKDLLNKLVDEHLGWRKNYIPSDPNMIGPEDQNSPAFKKTVGHMKTVLDQLSERIRTESVPWHSAGRYWGHMNSETLMPALLAYNYAMLWNGNNVAYESSPATSQMEEEVGQEFARLMGYDYGWGHIVADGSLANLEGLWYARNIKSLPFAMKEVNPELVAGKSDWELLNMPTKEIMDLLENAGSQIDEVKKRSARSGKNLQRLGKWLVPQTKHYSWMKAADIIGIGLDQVVPVPIDSNYRMDIQALESIIRKYAAEKTPILGVVGVAGSTEEGAVDGIDKIVALRQKLQKEGIYFYLHVDAAYGGYARALFLDEDDQFIPYKNLQKVHAENHVFTEDKEYIKPEVYAAYKAFDQAESITIDPHKMGYVPASAGGIVIQDIRMRDTISYFATYVFEKGADIPALLGAYILEGSKAGATAASVWAAHHTLPLNVTGYGKLEGASIEGAHRYYDFLKNLKFEVAGKRISVHPLISPDFNMVDYVLKEDGNDDLIEMNRLNHAFYEQASYVKGSLYGKEYIVSHTDFAIPDYGDSPLAFVESLGFSEVEWRHAGKVTIIRASVMTPYMNQRENFDYFAPRIKKAIQADLEKVYASVNQKENV,val_MD_idx007847,nitrocefin +val_WT_idx011726,val,CC(O)C(=N)O,MGIKLPTLEDLREISKQFNLDLEDEELKSFLQLLKLQLESYERLDSLPDYTPRVKYQRTLGRPPMKEENPYGALVWITSIKGKEEGKLKGKRICIKDNVMIAGIPMLNGSKMLEGFVPHMDATVVSRILDEAGEIVAKTTCEDLCFSGGSHTSYPWPVLNPRNPEYMAGGSSSGSAVAVASGYCDMAVGGDQGGSIRIPSSWVGIYGLKPTHGLVPYTGAFSIEPTLDHLGPMANTVKDVALLLEVIAGRDELDSRQPDSLPPPPVKPYSKLIDGDVKDMKVGIVKEGFNWSNSEKDVDELVLDSAKKLEDYGIKVEDTSIPLHRMGLDIWTPIAIEGATATMILGSGVGWGRKGLFETQIADFFGNSLKSRARDLPNTVKGVLMLGYLMIKMYNNRYYAKARNLSIVLKEAYDSALRKYDALIMPTTPMKAMRYKSEPGFDEYFIMALGMINNTAPFDVTGHPAMNIPVGYSNGLPVGLMIIGRHFEEDKVLKLANVFERIKK,val_WT_idx011726,3-aminoacetophenone +val_MD_idx000313,val,C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,MSIIVISGCATGIGAATRKVLEAAGHQIVGIDIRDAEVIADLSTAEGRKQAIADVLAKCSKGMDGLVLCAGLGPQTKVLGNVVSVNYFGATELMDAFLPALKKGHQPAAVVISSVASAHLAFDKNPLALALEAGEEAKARAIVEHAGEQGGNLAYAGSANALTVAVRKRAAAWGEAGVRLNTIAPGATETPLLQAGLQDPRYGESIAKFVPPMGRRAEPSEMASVIAFLMSPAASYVHGAQIVIDGGIDAVMRPTQF,val_MD_idx000313,ethanol +val_WT_idx014012,val,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS,MNLHEYQAKQLFARYGLPAPVGYACTTPREAEEAASKIGAGPWVVKCQVHAGGRGKAGGVKVVNSKEDIRAFAENWLGKRLVTYQTDANGQPVNQILVEAATDIAKELYLGAVVDRSSRRVVFMASTEGGVEIEKVAEETPHLIHKVALDPLTGPMPYQGRELAFKLGLEGKLVQQFTKIFMGLATIFLERDLALIEINPLVITKQGDLICLDGKLGADGNALFRQPDLREMRDQSQEDPREAQAAQWELNYVALDGNIGCMVNGAGLAMGTMDIVKLHGGEPANFLDVGGGATKERVTEAFKIILSDDKVKAVLVNIFGGIVRCDLIADGIIGAVAEVGVNVPVVVRLEGNNAELGAKKLADSGLNIIAAKGLTDAAQQVVAAVEGK,val_WT_idx014012,guanosine +val_WT_idx004569,val,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS,MDRVAKAREIIEKAKAENRPLVEPEAKEILKLYGIPVPEFKVARNEEEAVKFSGEIGYPVVMKIVSPQIIHKSDAGGVKINIKNDEEAREAFRTIMQNARNYKPDADLWGVIIYRMLPLGREVIVGMIRDPQFGPAVMFGLGGIFVEILKDVSFRVAPITKEDALEMIREIKAYPILAGARGEKPVNIEALADIIVKVGELALELPEIKEIDINPIFAYEDSAIAVDARMIL,val_WT_idx004569,l-leucine +val_MD_idx001170,val,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MLQSLNHLTLAVSDLQKSVTFWHELLGLTLHARWNTGAYLTCGDLWVCLSYDEARQYVPPQESDYTQYAFTVAEEDFEPLSQRLEQAGVTIWKQNKSEGASFYFLDPDGHKLELHVGSLAARLAACREKPYAGMVFTSDEA,val_MD_idx001170,1-hexanol +val_WT_idx001062,val,N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O,MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEESEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGEFIQVGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPEYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTGAPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEEGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDRHK,val_WT_idx001062,4-benzoylpyridine +val_WT_idx013664,val,O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,VIQTVSTKPFDDQKPGTSGLRKKVRIFQQAHYAENFVQSVFDSLEGYEGQTLVVGGDGRYLNREVIQIVLKMAAANGFGRVLVGKGGILSTPAASHLIRSSGAFGGLVLSASHNPGGPDEDFGIKYNVSNGGPAPEKVTDAIHARTLAIQSYRILAAPDVDIDAIGTSRLGGMTVEVVDPVTGYADLMETLFDFAAIRAMIAGRFALSFDSMSAVTGYAVEIFERRLGAPAGTVRNATPLPDFGHHHPDPNLVHAKELYDRMMAADAPDFGAASDGDGDRNLIIGKHCYVTPSDSLAVLAANAHLAPGYAKGLKGIARSMPTSGAADRVAEKLGIPLYETPTGWKFFGNLLDAGMATICGEESAGTGSDHVREKDGIWAVLLWLNILAVRRQSVAQIMADHWATYGRNYYARHDYEGIAKDRADALMAALRGKIRDLPGFATILGTVVQADDFAYTDPTDASTSSAQGVRILFDDGSRIVFRLSGTGTEGATLRVYLERFLGPDGKLDMETGAALFRVIESAERIADIEAFTGMNAPSVIT,val_WT_idx013664,4-methylthio-2-oxobutanoate +val_MD_idx002458,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MQTVHEMLRRAVSRVPHRWAIVDAARSTFDICRTGETSRNEGSATARLWPQPARPLAVVSGNSVEAVIAVLALHRLQAVPALMNPRLKPAEISELVARGEMARAVVANDAGVMEAIRTRVPSVCVLALDDLVSGSRVPEVAGKSLPPPPCEPEQAGFVFYTSGTTILPKGAVIPQRAAESRVLFMATQAGLRHGSHNVVLGLMPLYHTIGFFAVLVAAMAFDGTYVVVEEFDAGNVLKLIERERVTAMFATPTHLDALTTAVEQAGARLESLEHVTFAGATMPDTVLERVNRFIPGEKVNIYGTTEAMNSLYMRAVRIAGTVMRPGFFSEVRIVRVGGDVDDGCPTVKRASWRWRRRMRPFQATLTNLRLLQKSFRKAGTGRAICVRDGSGNIVVLGRVDDMIISGGENIHPSEVERILAAAPGVAEVVVIGVKDERWGQSVVACVVLQPGASASAERLDAFCRASALADFKRPRRYVFLDELPKSAMNKVLRRQLMQHVSATSSAAVVPAPAVKQRTYAPSGRAIAR,val_MD_idx002458,nadph +val_WT_idx001192,val,OO,MHFSSSSTLFTCITLIPLVCLILHASLSDAQLTPTFYDNSCPNVSNIVRDTIVNELRSDPRIAASILRLHFHDCFVNGCDASILLDNTTSFRTEKDAFGNANSARGFPVIDRMKAAVESACPRTVSCADLLTIAAQQSVTLAGGPSWRVPLGRRDSLQAFLDLANANLPAPFFTLPQLKDSFRNVGLNRSSDLVALSGGHTFGKNQCRFIMDRLYNFSNTGLPDPTLNTTYLQTLRGLCPLNGNLSALVDFDLRTPTIFDNKYYVNLEEQKGLIQSDQELFSSPNATDTIPLVRSFANSTQTFFNAFVEAMDRMGNITPLTGTQGQIRLNCRVVNSNSLLHDMVEVVDFVSSM,val_WT_idx001192,nad+ +val_MD_idx004448,val,NCCCCN,VPTLQRDVAIVGAGISGLAAATALRKAGLSVAVIEARDRVGGRTWTDTIDGAVLEIGGQWVSPDQTALISLLDELGLKTFERYREGESVYISSAGERTRYTGDSFPTNETTKKEMDRLIDEMDDLAAQIGAEEPWAHPLARDLDTVSFKQWLINQSDDAEARDNIGLFIAGGMLTKPAHSFSALQAVLMAASAGSFSHLVDEDFILDKRVIGGMQQVSIRMAEALGDDVFLNAPVRTVKWNESGATVLADGDIRVEASRVILAVPPNLYSRISYDPPLPRRQHQMHQHQSLGLVIKVHAVYETPFWREDGLSGTGFGASEVVQEVYDNTNHEDDRGTLVAFVSDEKADAMFELSAEERKATILASLARYLGPKAEEPVVYYESDWGSEEWTRGCYAASFDLGGLHRYGADSRTPVGPIHFSCSDIAAEGYQHVDGAVRMGQRTAADIIARSKA,val_MD_idx004448,d-phenylalanine +val_MD_idx003885,val,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MKIVLVLYDAGKHAADEEKLYGCTENKLGIANWLKDQGHELITTSDKEGETSELDKHIPDADIIITTPFHPAYITKERLDKAKNLKLVVVAGVGSDHIDLDYINQTGKKISVLEVTGSNVVSVAEHVVMTMLVLVRNFVPAHEQIINHDWEVAAIAKDAYDIEGKTIATIGAGRIGYRVLERLLPFNPKELLYYNYQALPKEAEEKVGARRVENIEELVAQADIVTVNAPLHAGTKGLINKELLSKFKKGAWLVNTARGAICVAEDVAAALESGQLRGYGGDVWFPQPAPKDHPWRDMRNKYGAGNAMTPHYSGTTLDAQTRYAEGTKNILESFFTGKFDYRPQDIILLNGEYVTKAYGKHDKK,val_MD_idx003885,nad+ +val_WT_idx013847,val,O=C(O)/C=C/c1ccc(O)c(O)c1,MANGIKKVEHLYRSKLPDIEISDHLPLHSYCFERVAEFADRPCLIDGATDRTYCFSEVELISRKVAAGLAKLGLQQGQVVMLLLPNCIEFAFVFMGASVRGAIVTTANPFYKPGEIAKQAKAAGARIIVTLAAYVEKLADLQSHDVLVITIDDAPKEGCQHISVLTEADETQCPAVKIHPDDVVALPYSSGTTGLPKGVMLTHKGLVSSVAQQVDGENPNLYFHSDDVILCVLPLFHIYSLNSVLLCALRAGAATLIMQKFNLTTCLELIQKYKVTVAPIVPPIVLDITKSPIVSQYDVSSVRIIMSGAAPLGKELEDALRERFPKAIFGQGYGMTEAGPVLAMNLAFAKNPFPVKSGSCGTVVRNAQIKILDTETGESLPHNQAGEICIRGPEIMKGYINDPESTAATIDEEGWLHTGDVEYIDDDEEIFIVDRVKEIIKYKGFQVAPAELEALLVAHPSIADAAVVPQKHEEAGEVPVAFVVKSSEISEQEIKEFVAKQVIFYKKIHRVYFVDAIPKSPSGKILRKDLRSRLAAK,val_WT_idx013847,d-glucuronate +val_WT_idx012582,val,O=C([O-])Cc1c[nH]c2ccccc12,MQESLVLEMLQTGKTATWPANSGTQDGEGFVDKEVKGVPSTDRTKRMKERFMNAKCKMDMEAPIAYTKAWRMYEGKPLYVRRGLSYKYMLEHLTPVIRPDELITMSKTRYDRGATQVPQFATDFMISFLTQAEDQKDEAKLFSVEGKDEAHTVDEEGWTPVGQLFSIREEEVKPMLEVLEYWKTRCVENVSDEWMKTSFPMYQDYINAKKVGLFPGSGLHAGCDGRWIPAYDVVLGGLNKVIDECKKNIAKTVVTTKDVADKVFFWQGCIYACEGAIAWANNYAKEARRLAEITPEPRKTELLQMAERLERVPAEPPRNFMEAVQALWTAQILIISDSLALGVSPGRWGKLLEPYYEKDLADGVITKEQALEVMEMLRIKFSTEEYITPSLWAAMASSNSFMNLAVGGLDPKTGQCTDNELEDLILQAGINMPTPQPTLSMLLSNKTSDHLALKAAECTKAGNGYPAWFNYDMMVEHNLWCYADEGITMEDARNCALSGCVENGLAGTGHPIAHPAFYNEGKTIELALHEGVDPRTGIKVMDGIKPVESYEDVWNNFVKIREHFMRVYMRYWNEVVACQRDIHPKIMGSIFMHDCVENGRPVDNLGCRYNGSVTLLDSGTVNVVNGLAAMKKLIWEDHKYTYAEFKEAMDNNFGFVLGAEKGNFSMLNQEIDPEKHMKYAQIHRDILNCPKFGNDDDFVDDIFVKVWQDYDRVTGSETTYNGYRWITAALSISAHGPHGRVTGATPDGRLAGVTLCDGILSASPGTDVNGPIALIRSGVKLDPTTFASVQLNMKFHPSAIRGEEGSKNFVDFIRSYFNMGGYHVQFNIVDSKMLRDAQDKPQNYRDLMVRVAGFSAYWNELGKPIQDEVIARTEYDAL,val_WT_idx012582,l-lysine +val_WT_idx011050,val,O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1,MYRILKSFILLSLVNMSLSQKIGKLTPEVHPPMTFQKCSEGGSCETIQGEVVVDANWRWVHSAQGQNCYTGNTWNPTICPDDETCAENCYLDGANYESVYGVTTSEDSVRLNFVTQSQGKNIGSRLFLMSNESNYQLFHVLGQEFTFDVDVSNLDCGLNGALYLVSMDSDGGSARFPTNEAGAKYGTGYCDAQCPRDLKFISGSANVDGWIPSTNNPNTGYGNLGSCCAEMDLWEANNMATAVTPHPCDTSSQSVCKSDSCGGAASSNRYGGICDPDGCDYNPYRMGNTSFFGPNKMIDTNSVITVVTQFITDDGSSDGKLTSIKRLYVQDGNVISQSVSTIDGVEGNEVNEEFCTNQKKVFGDEDSFTKHGGLAKMGEALKDGMVLVLSLWDDYQANMLWLDSSYPTTSSPTDPGVARGSCPTTSGVPSKVEQNYPNAYVVYSNIKVGPIDSTYKK,val_WT_idx011050,4-chlorobenzaldehyde +val_MD_idx002511,val,CCO,MSTTGQIIRCKAAVAWEAGKPLVIEEVEVAPPQKHEVRIKILFTSLCHTDVYFWEAKGQTPLFPRIFGHEAGGIVESVGEGVTDLQPGDHVLPIFTGECGECRHCHSEESNMCDLLRINTERGGMIHDGESRFSINGKPIYHFLGTSTFSEYTVVHSGQVAKINPDAPLDKVCIVSCGLSTGLGATLNVAKPKKGQSVAIFGLGAVGLGAAEGARIAGASRIIGVDFNSKRFDQAKEFGVTESVNPKDHDKPIQQVIAEMTDGGVDRSVECTGSVQAMIQAFECVHDGWGVAVLVGVPSKDDAFKTHPMNFLNERTLKGTFFGNYKPKTDIPGVVEKYMNKELELEKFITHTVPFSEINKAFDYMLKGESIRCIITMGA,val_MD_idx002511,glycolate +val_WT_idx011066,val,O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,MKEVNEILSKLTLEEKVKLVVGVGMPGFFGNPPSKVHGAAGETHPIPRLGMPAAVLADGPAGLRINPTRENDEKTYHATAFPVETMLASTWNKELLEKVGQAVGEEVREYGVDILLAPAMNIHRNPLCGRNFEYYSEDPVLSGEMAAAFVKGVQSQGVGACVKHFVANEQETNRMQVDTIVSERALREIYLKAFEIAIKKAKPWTVMSAYNKLNGKYCSQNAWLLKKVLREDWGFEGFVMSDWYAGDNPVEQIKAGNDLIMPGKTYQVNFQRKDEIEEIMQALKEGKLSEDELNECVRNILNVLLKTPSFRKYSYSNKPDLDAHAKIAYEAGAEGVVLLKNNDVLPFDKTTPFALFGTGQIETIKGGTGSGDTHPRYIVSILDGIKEAGLKVDEQLMKRYEDYIAKMRETEQYKPRAGLWGTIEKPKLPENFLSEDEIKVIAERNDVGIIVISRISGEGYDRKPIKGDFYLSDDEFELIQKVSSQFHKLEKKVLVILNIGSPIEIASWRDMVDGILLIWQAGQETGRIVADTLVGKINPSGKLPTTFPKDYKDIPSWNFPGEPVDNPQKVVYEEDIYVGYRYYDTFNVEPAYEFGFGLSYTKFEYKDLNVSLDGDLVKISYVVTNVGKYPGKEISQVYVKAPKGKINKPFQELKAFHKTRLLNPGESETINLEIPLRELASFVKDEWFVEKGEYEIRIGASSRDIRLRKIFSIEKERTFKP,val_WT_idx011066,cinnamyl alcohol +val_WT_idx011548,val,CCC(C)C(N=C(O)C(Cc1ccc(O)cc1)N=C(O)C(N=C(O)C(CCCNC(=N)N)N=C(O)C(N)CC(=O)O)C(C)C)C(O)=NC(Cc1cnc[nH]1)C(=O)N1CCCC1C(O)=NC(Cc1ccccc1)C(O)=NC(Cc1cnc[nH]1)C(O)=NC(CC(C)C)C(O)=NC(CC(C)C)C(O)=NC(C(O)=NC(Cc1ccc(O)cc1)C(O)=NC(CO)C(=O)O)C(C)C,MDGWRRMPRWGLLLLLWGSCTFGLPTDTTTFKRIFLKRMPSIRESLKERGVDMARLGPEWSQPMKRLTLGNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGITVTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLKEDVFSFYYNRDSENSQSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDIPPPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR,val_WT_idx011548,isoeugenol +val_WT_idx000452,val,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY,val_WT_idx000452,glycol +val_WT_idx000702,val,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MFATRQAFNLFQKRAFSASARQSSKVAILGAAGGIGQPLSLLMKLNPRVTELALYDIRGGPGVAADLSHINTNSTVTGYQPTPEGLRDALKGSEIVLIPAGVPRKRGMTRDDLFNTNASIVRDLAKAAADACPNANILVISNPVNSTVPIVAEVFKSKGVYNPKRLFGVTTLDVVRASRFISEVKNTDPANEEVTVVGGHSGVTIVPLISQSNHPDIEGETRDKLVNRIQFGGDEGVKAKDGAGSAALSMAFAGARSPSLCSSGQGVKGVVKPSFVDSPLYKDQGIDFFASRVELGPNGAEKVLPVGKVSPYEEKLLEAAFADLKKNIQKGIDFVKNNP,val_WT_idx000702,retinol +val_WT_idx007632,val,NCCc1ccc(O)cc1,MTLQTTPLAATTQAPLGQHPLEQLSAHEIHQARRILADAGLVAETTRFAYLGLIEPPKAVFQADAADAPRLVRAMLWDAAQSRSLDVRLSLATGLVLDQRELNPEIDGQLPVLLEEFGIIEDILAVDPQWNAALASRGLTPAQVRVAPLSAGVFEYGNEEGKRLLRGLGFRQDHPADHPWAHPIDGLVAFVDIENRRVNHLIDDGPVPVPEVNGNYTDPTIHGELRTDLKPIEITQPEGPSFTLEGNHLSWAGWDLRVGFDAREGLVLHQLHHSHQGRRRPVVHRASISEMVVPYGDPSPYRSWQNYFDSGEYLVGRDANSLKLGCDCLGDITYMSPVVADDFGNPRVIENGICIHEEDAGILWKHTDEWAGSNEVRRNRRLVVSFFTTVGNYDYGFYWYLYLDGTIEFEAKATGIVFTAALPDKDYAYASEIAPGLGAPYHQHLFSARLDMMVDGGTNRVEELDLVRLPKGPGNPHGNAFTQKRTVLTRESEAVRDADGTKGRVWHISNPDSLNHLGHPVGYTLYPEGNPTLAMADDSSIASRAAFAKHHLWVTQHAEDELYAAGDFVNQHPGGAGLPSYVAQDRDIDGQDLVVWHSFGLTHFPRPEDWPIMPVDTTGFTLKPHGFFDQNPTLNVPSSSTGHCAPAEQNTGTCGH,val_WT_idx007632,cephalexin +val_WT_idx000156,val,O=C(O)CCCCCCCCCCCO,MATQGQVITCKAAVAYEPNKPLVIEDVQVAPPQAGEVRIKILYTALCHTDAYTWSGKDPEGLFPCILGHEAAGIVESVGEGVTEVQAGDHVIPCYQAECRECKFCKSGKTNLCGKVRSATGVGIMMNDRKSRFSVNGKPIYHFMGTSTFSQYTVVHDVSVAKIDPTAPLDKVCLLGCGVPTGLGAVWNTAKVEPGSNVAIFGLGTVGLAVAEGAKTAGASRIIGIDIDSKKYETAKKFGVNEFVNPKDHDKPIQEVIVDLTDGGVDYSFECIGNVSVMRAALECCHKGWGTSVIVGVAASGQEISTRPFQLVTGRVWKGTAFGGFKSRTQVPWLVEKYMNKEIKVDEYITHNLTLGEINKAFDLLHEGTCLRCVLDTSK,val_WT_idx000156,nad+ +val_WT_idx002361,val,C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl,MSGKPVLHYANTRGRMESVRWLLAAAGVEFEEKFLEKKEDLQKLKSDGSLLFQQVPMVEIDGMKMVQTRAILNYIAGKYNLYGKDLKERALIDMYVEGLADLYELIMMNVVQPADKKEEHLANALDKAANRYFPVFEKVLKDHGHDFLVGNKLSRADVHLLETILAVEESKPDALAKFPLLQSFKARTSNIPNIKKFLQPGSQRKPRLEEKDIPRLMAIFH,val_WT_idx002361,4-nitroacetophenone +val_MD_idx005287,val,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,MRYGHFDDEAREYVITTPHTPYPWINYLGSEQFFSLLSHQAGGYSFYRDAKMRRLTRYRYNNIPADAGGRYLYVNDGGDVWTPSWLPVKADLDHFEARHGLGYSTITGERNGVRVETLFFVPVGENAEVQKVTVTNTSDSYKSLTLFSFVEFCLWDAQDDQTDYQRNLSIGEVEVEQESPHGSAIYHRTEYRERRDHYAVFAVNTQAEGFDTDRDTFVGAYNSLGEAAVPLKGESANSVASGWYPIGSHSVAVSLAPGESRELVYVLGYVENPDEEKWADDAKQVVNKERAHALLSRFATSEQTDAAFAALKDYWTDLLSTYSVSSNDEKLDRMVNIWNQYQCMVTFNMSRSASFFETGIGRGMGFRDSNQDLLGFVHLIPERARERIIDIASTQFADGSAYHQYQPLTKRGNNDIGSGFNDDPLWLIAGTAAYIKETGDFSILDEPVPFDNEPGSEVPLFEHLTRSFEFTVTHRGPHGLPLIGRADWNDCLNLNCFSTTPGESFQTIENQAGGVAESTFIAAQFVLYGEQYAELAARRGLADVADRARGHVAEMRDALLTDGWDGSWFLRAYDYYGNPIGTDAHDEGKIWIEPQGFAVMAGVGVGEGPQDTDAPAIKALDSVNEMLATDHGMVLQYPAYTTYQVHMGGVSTYPPGYKENGGIFCHANPWVIIAETVVGRGGRAFDYYKRITPAYREDISDVHRLEPYVYAQMIAGKEAVRHGEAKNSWLTGTAAWNFVTVSQYLLGVRPEYDGLVVDPQIGPDVPSFTVTRVARGATYEITVTNSGTDGSRGRLVVDGTPVEGNLVPYAPAGSTVRVDVTL,val_MD_idx005287,"1-chloro-2,4-dinitrobenzene" +val_WT_idx002721,val,[Ca+2],MTGVPETVFEELKRYVGWGDGDERALRSLHGAAAPHFPRLAEEFYDRILGHEGARTALVGGESQVGHLKVTMIAWLDELLGGPWDEAYWDRRYRIGRVHVRIGLPQHYMFGAMNVHRTGLARLAYERFHGDPPELERVRNALGKVLDLELAVMLHTYREDLLAQQARVERLSTFGQLVGSIGHDLRNPLGVIETSLYILRTRTGEDERARKHLDRIGEQLGVANGIITNLLDMIRDRPLAREPVELAAVVGGAAESVRRPTGVSLALEGLDALPPVEGDPGQLRQVFVNLLENAVFAASPEGVVAVRASRADGLVALDVEDSGPGVDPATRRRLFEPLITTKDKGIGLGLALVKRIAERHGGTVEYSDRPGGGARFTVRLPA,val_WT_idx002721,syringaldazine +val_WT_idx011303,val,OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]3O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,MALTRNRPFVVVLLLGFVIMSTITIGAQSIGVCYGRNGNNLPSASQVINLYKSNGIGSMRIYDPNSDTLQALRGSDIELILDVPNTDLQSLASDASAAATWVQNNVVNYASEVKFRYIAVGNEVLPTGSNAQYAQYVLPAMKNVQSAITSAGLQDQIKVSTATFSAVLGKSYPPSEGSFSDDVSSFINPIISFLAENGSPLLANIYPYFSYTGDTQNIRLDYALFTASGVVVQDGSYQYQNLFDALLDALYAALEKAGGSNLKIVVSESGWPSEGGTAATVDNARTYYKNLINHVKGGTPRKSGAIETYLFAMFDENQKTGLETEKHFGLFTPGQESKYQISFS,val_WT_idx011303,l-ascorbate +val_MD_idx005017,val,CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](N=C(O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C,MAGSTEFVVRSLERVMVAPSQPSPKAFLQLSTLDNLPRVRENIFNTLLVYNASDRVSVDPAKVIRQALSKVLVYYSPFAGRLRKKENGDLEVECTGEGALFVEAMADTDLSVLGDLDDYSPSLEQLLFCLPPDTDIEDIHPLVVQVTRFTCGGFVVGVSFCHGICDGLGAGQFLIAMGEMARGEIKPSSEPIWKRELLKPEDPLYRFQYYHFQLICPPSTFGKIVQGSLVITSETINCIKQCLREESKEFCSAFEVVSALAWIARTRALQIPHSENVKLIFAMDMRKLFNPPLSKGYYGNVVGTVCAMDNVKDLLSGSLLRVVRIIKKAKVSLNEHFTSTIVTPRSGSDESINYENIVGFGDRRRLGFDEVDFGWGHADNVSLVQHGLKDVSVVQSYFLFIRPPKNNPDGIKILSFMPPSIVKSFKFEMETMTNKYVTKP,val_MD_idx005017,cinnamoyl-coa +val_WT_idx005158,val,CCCCCCCCCCCCCCO,MATFVELSTKAKMPIVGLGTWKSPLGKVKEAVKVAIDAGYRHIDCAYVYQNEHEVGEAIQEKIQEKAVKREDLFIVSKLWPTFFERPLVRKAFEKTLKDLKLSYLDVYLIHWPQGFKSGDDLFPKDDKGNAIGGKATFLDAWEAMEELVDEGLVKALGVSNFSHFQIEKLLNKPGLKYKPVTNQVECHPYLTQEKLIQYCHSKGITVTAYSPLGSPDRPWAKPEDPSLLEDPKIKEIAAKHKKTAAQVLIRFHIQRNVIVIPKSVTPARIVENIQVFDFKLSDEEMATILSFNRNWRACNVLQSSHLEDYPFNAEY,val_WT_idx005158,acarbose +val_MD_idx008346,val,CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O,MATSTETISSLAQPFVHLENPINSPLVKETIRPRNDTTITPPPTQWSYLCHPRVKEVQDEVDGYFLENWKFPSFKAVRTFLDAKFSEVTCLYFPLALDDRIHFACRLLTVLFLIDDVLEHMSFADGEAYNNRLIPISRGDVLPDRTKPEEFILYDLWESMRAHDAELANEVLEPTFVCMRAQTDRARLSIHELGHYLEYREKDVGKALLSALMRFSMGLRLSADELQDMKALEANCAKQLSVVNDIYSYDKEEEASRTGHKEGAFLCSAVKVLAEESKLGIPATKRVLWSMTREWETVHDEIVAEKIASPDGCSEAAKAYMKGLEYQMSGNEQWSKTTRRYN,val_MD_idx008346,4-hydroxy-2-oxopentanoate +val_MD_idx007203,val,CC[C@H](C)[C@H](N=C(O)[C@H](Cc1ccc(O)cc1)N=C(O)[C@@H](N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@@H](N)CC(=O)O)C(C)C)C(O)=N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(O)=N[C@@H](Cc1ccccc1)C(=O)O,MNFAEREGSKRYCIQTKHVAILCAVVVGVGLIVGLAVGLTRSCDSSGDGGPGTAPAPSHLPSSTASPSGPPAQDQDICPASEDESGQWKNFRLPDFVNPVHYDLHVKPLLEEDTYTGTVSISINLSAPTRYLWLHLRETRITRLPELKRPSGDQVQVRRCFEYKKQEYVVVEAEEELTPSSGDGLYLLTMEFAGWLNGSLVGFYRTTYTENGQVKSIVATNHEPTDARKSFPCFDEPNKKATYTISITHPKEYGALSNMPVAKEESVDDKWTRTTFEKSVPMSTYLVCFAVHQFDSVKRISNSGKPLTIYVQPEQKHTAEYAANITKSVFDYFEEYFAMNYSLPKLDKIAIPDFGTGAMENWGLITYRETNLLYDPKESASSNQQRVATVVAHELVHQWFGNIVTMDWWEDLWLNEGFASFFEFLGVNHAETDWQMRDQMLLEDVLPVQEDDSLMSSHPIIVTVTTPDEITSVFDGISYSKGSSILRMLEDWIKPENFQKGCQMYLEKYQFKNAKTSDFWAALEEASRLPVKEVMDTWTRQMGYPVLNVNGVKNITQKRFLLDPRANPSQPPSDLGYTWNIPVKWTEDNITSSVLFNRSEKEGITLNSSNPSGNAFLKINPDHIGFYRVNYEVATWDSIATALSLNHKTFSSADRASLIDDAFALARAQLLDYKVALNLTKYLKREENFLPWQRVISAVTYIISMFEDDKELYPMIEEYFQGQVKPIADSLGWNDAGDHVTKLLRSSVLGFACKMGDREALNNASSLFEQWLNGTVSLPVNLRLLVYRYGMQNSGNEISWNYTLEQYQKTSLAQEKEKLLYGLASVKNVTLLSRYLDLLKDTNLIKTQDVFTVIRYISYNSYGKNMAWNWIQLNWDYLVNRYTLNNRNLGRIVTIAEPFNTELQLWQMESFFAKYPQAGAGEKPREQVLETVKNNIEWLKQHRNTIREWFFNLLESG,val_MD_idx007203,2-phenylacetamide +val_WT_idx013627,val,O=P(O)(O)OP(=O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO,MTRRVAIGTDHPAFAIHENLILYVKEAGDEFVPVYCGPKTAESVDYPDFASRVAEMVARKEVEFGVLACGSGIGMSIAANKVPGVRAALCHDHYTAAMSRIHNDANIVCVGERTTGVEVIREIIITFLQTPFSGEERHVRRIEKIRAIEASHAGKKGVQ,val_WT_idx013627,2-oxo-3-methylbutanoate +val_WT_idx000309,val,NCC(O)c1ccc(O)cc1,AKPAAENLSLVVHGPGDLRLENYPIPEPGPNEVLLKMHSVGICGSDVHYWQGRIGDFVVKKPMVLGHEASGTVVKVGSLVRHLQPGDRVAIQPGAPRQTDEFCKIGRYNLSPTIFFCATPPDDGNLCRFYKHNANFCYKLPDNVTFEEGALIEPLSVGIHACRRAGVTLGNKVLVCGAGPIGLVNLLAAKAMGAAQVVVTDLSASRLSKAKEVGADFILEISNESPEEIAKKVEGLLGSKPEVTIECTGVETSIQAGIYATHSGGTLVLVGLGSEMTSVPLVHAATREVDIKGVFRYCNTWPMAISMLASKSVNVKPLVTHRFPLEKALEAFETSKKGLGLKVMIKCDPSDQNP,val_WT_idx000309,2-propanol +val_WT_idx003060,val,O=P([O-])([O-])OP(=O)([O-])[O-],MIRLAAIDVDGTLTDRDRLISTKAIESIRSAEKKGLTVSLLSGNVIPVVYALKIFLGINGPVFGENGGIMFDNDGSIKKFFSNEGTNKFLEEMSKRTSMRSILTNRWREASTGFDIDPEDVDYVRKEAESRGFVIFYSGYSWHLMNRGEDKAFAVNKLKEMYSLEYDEILVIGDSNNDMPMFQLPVRKACPANATDNIKAVSDFVSDYSYGEEIGQIFKHFELM,val_WT_idx003060,h2o2 +val_MD_idx009348,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MNFYSAYQHGFVRVAACTHHTTIGDPAANAASVLDMARACHDDGAALAVFPELTLSGYSIEDVLLQDSLLDAVEDALLDLVTESADLLPVLVVGAPLRHRHRIYNTAVVIHRGAVLGVVPKSYLPTYREFYERRQMAPGDGERGTIRIGGADVAFGTDLLFAASDLPGFVLHVEIAEDMFVPMPPSAEAALAGATVLANLSGSPITIGRAEDRRLLARSASARCLAAYVYAAAGEGESTTDLAWDGQTMIWENGALLAESERFPKGVRRSVADVDTELLRSERLRMGTFDDNRRHHRELTESFRRIDFALDPPAGDIGLLREVERFPFVPADPQRLQQDCYEAYNIQVSGLEQRLRALDYPKVVIGVSGGLDSTHALIVATHAMDREGRPRSDILAFALPGFATGEHTKNNAIKLARALGVTFSEIDIGDTARLMLHTIGHPYSVGEKVYDVTFENVQAGLRTDYLFRIANQRGGIVLGTGDLSELALGWSTYGVGDQMSHYNVNAGVPKTLIQHLIRWVISAGEFGEKVGEVLQSVLDTEITPELIPTGEEELQSSEAKVGPFALQDFSLFQVLRYGFRPSKIAFLAWHAWNDAERGNWPPGFPKSERPSYSLAEIRHWLQIFVQRFYSFSQFKRSALPNGPKVSHGGALSPRGDWRAPSDMSARIWLDQIDREVPKG,val_MD_idx009348,coenzyme a +val_WT_idx011740,val,CC(O)=NCCCNCCCCNCCCN,MGTALVYHEDMTATRLLWDDPECEIERPERLTAALDRLRQRGLEQRCLRLSAREASEEELGLVHSPEYVSLVRETQVLGKEELQALSGQFDAIYFHPSTFHCARLAAGAGLQLVDAVLTGAVQNGLALVRPPGHHGQRAAANGFCVFNNVAIAAAHAKQKHGLHRILVVDWDVHHGQGIQYLFEDDPSVLYFSWHRYEHGRFWPFLRESDADAVGRGQGLGFTVNLPWNQVGMGNADYVAAFLHLLLPLAFEFDPELVLVSAGFDSAIGDPEGQMQATPECFAHLTQLLQVLAGGRVCAVLEGGYHLESLAESVCMTVQTLLGDPAPPLSGPMAPCQSALESIQSARAAQAPHWKSLQQQDVTAVPMSPSSHSPEGRPPPLLPGGPVCKAAASAPSSLLDQPCLCPAPSVRTAVALTTPDITLVLPPDVIQQEASALREETEAWARPHESLAREEALTALGKLLYLLDGMLDGQVNSGIAATPASAAAATLDVAVRRGLSHGAQRLLCVALGQLDRPPDLAHDGRSLWLNIRGKEAAALSMFHVSTPLPVMTGGFLSCILGLVLPLAYGFQPDLVLVALGPGHGLQGPHAALLAAMLRGLAGGRVLALLEENSTPQLAGILARVLNGEAPPSLGPSSVASPEDVQALMYLRGQLEPQWKMLQCHPHLVA,val_WT_idx011740,trifluoroacetophenone +val_WT_idx007728,val,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MSVGFIGAGQLAYALARGFTAAGILSAHKIIASSPEMNLPTVSALRKMGVNLTRSNKETVKHSDVLFLAVKPHIIPFILDEIGADVQARHIVVSCAAGVTISSVEKKLMAFQPAPKVIRCMTNTPVVVQEGATVYATGTHALVEDGQLLEQLMSSVGFCTEVEEDLIDAVTGLSGSGPAYAFMALDALADGGVKMGLPRRLAIQLGAQALLGAAKMLLDSEQHPCQLKDNVCSPGGATIHALHFLESGGFRSLLINAVEASCIRTRELQSMADQEKISPAALKKTLLDRVKLESPTVSTLTPSSPGKLLTRSLALGGKKD,val_WT_idx007728,penicillin g +val_WT_idx003914,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSFRFGQHLIKPSVVFLKTELSFALVNRKPVVPGHVLVCPLRPVERFRDMSPEEVADLFQAAQRVGTVVEKHFQGTSLTFSMQDGPEAGQTVKHVHVHILPRKAGDFHRNDSIYDALEKHDREDKDSPALWRSEEEMAAEAAALRVYFQ,val_WT_idx003914,d-glyceraldehyde 3-phosphate +val_MD_idx008337,val,CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O,MKKPNGTNGASSSLEPPPSTFQPLCHPLVEEVSKEVDGYFLQHWNFPNEKARKKFVAAGFSRVTCLYFPKALDDRIHFACRLLTVLFLIDDLLEYMSFEEGSAYNEKLIPISRGDVLPDRSIPVEYIIYDLWESMRAHDREMADEILEPVFLFMRAQTDRTRARPMGLGGYLEYRERDVGKELLAALMRFSMGLKLSPSELQRVREIDANCSKHLSVVNDIYSYEKDLYTSKTAHSEGGILCTSVQILAQEADVTAEAAKRVLFVMCREWELRHQLLVARLSAEGLETPGLAAYVEGLEYQMSGNELWSQTTLRYSVVVD,val_MD_idx008337,co2+ +val_MD_idx007160,val,OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,MEKRKIILDCDPGHDDAIAIMMAAKHPAIDLLGITIVAGNQTLDKTLINGLNVCQKLEINVPVYAGMPQPIMRQQIVADNIHGETGLDGPVFEPLTRQAESTHAVKYIIDTLMASDGDITLVPVGPLSNIAVAMRMQPAILPKIREIVLMGGAYGTGNFTPSAEFNIFADPEAARVVFTSGVPLVMMGLDLTNQTVCTPDVIARMERAGGPAGELFSDIMNFYLKTQFENYGLAGGPVHDATCIGYLINPDGIKTQEMYVEVDVNSGPCYGRTVCDELGVLGKPANTKVGITIDTDWFWGLVEECVRGYIKTH,val_MD_idx007160,angiotensin ii +val_WT_idx003874,val,O=P(O)(O)OC1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)C(OP(=O)(O)OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O,MMKFKPNQTRTYDREGFKKRAACLCFRSEQEDEVLLVSSSRYPDQWIVPGGGMEPEEEPGGAAVREVYEEAGVKGKLGRLLGIFENQDRKHRTYVYVLTVTEILEDWEDSVNIGRKREWFKVEDAIKVLQCHKPVHAEYLEKLKLGCSPANGNSTVPSLPDNNALFVTAAQTSGLPSSVR,val_WT_idx003874,nad+ +val_MD_idx005997,val,C[C@@H](O)[C@H](N)C(=O)O,MRAHYSYLKGDNVAVAQCPASCGELIQGWILGSEKLVSCPVDWYSTVAVTAAPPLINERPLSRAMVERVLAHWQYPAHWSNEIRVDVRSSIPVAKGMASSTADIAATAVATAHHLGHSLDETTLAQLCVSIEPTNSTVFHQLTLFDHNNAATQIACEPPPPIDLLVLESPVTLRTQDYHRLPRQQKLIASSATLQQAWNLVQEACITQNPLRLGEAATLSAIASQTLLPKPGFTALLSLVEECDLYGLNVAHSGSVVGLMLDRKRHDIARLKGKLAEKKLTRHWPKQHLLKMVTGGVKLQ,val_MD_idx005997,glycerate 3-phosphate +val_MD_idx003600,val,O=C(O)[C@H]1CSC(c2nc3ccc(O)cc3s2)=N1,MEDAKNIKKGPAPFYPLEDGTAGEQLHKAMKRYALVPGTIAFTDAHIEVNITYAEYFEMSVRLAEAMKRYGLNTNHRIVVCSENSLQFFMPVLGALFIGVAVAPANDIYNERELLNSMNISQPTVVFVSKKGLQKILNVQKKLPIIQKIIIMDSKTDYQGFQSMYTFVTSHLPPGFNEYDFVPESFDRDKTIALIMNSSGSTGLPKGVALPHRTACVRFSHARDPIFGNQIIPDTAILSVVPFHHGFGMFTTLGYLICGFRVVLMYRFEEELFLRSLQDYKIQSALLVPTLFSFFAKSTLIDKYDLSNLHEIASGGAPLSKEVGEAVAKRFHLPGIRQGYGLTETTAAILITPEGDDKPGAVGKVVPFFEAKVVDLDTGKTLGVNQRGELCVRGPMIMSGYVNNPEATNALIDKDGWLHSGDIAYWDEDEHFFIVDRLKSLIKYKGYQVAPAELESILLQHPNIFDAGVAGLPDDDAGELPAAVVVLEHGKTMTEKEIVDYVASQVTTAKKLRGGVVFVDEVPKGLTGKLDARKIREILIKAKKGGKSKL,val_MD_idx003600,"benzo[a]pyrene-7,8-diol" +val_WT_idx013020,val,CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O,MYYSNGNYEAFARPKKPEGVDNKSAYLVGSGLASLAAASFLIRDGQMKGENIHILEELDLPGGSLDGILNPERGYIMRGGREMENHFECLWDLFRSVPSLEVEDASVLDEFYWLNKEDPNYSKCRVIENRGQRLESDGKMTLTKKANKEIIQLCLMKEEQLNDVKISDVFSKDFLDSNFWIYWKTMFAFEPWHSAMEMRRYLMRFIHHIGGLADFSALKFTKFNQFESLVMPLIEHLKAKNVTFEYGVTVKNIQVECSKESKVAKAIDIVRRGNEESIPLTENDLVFVTNGSITESTTYGDNDTPAPPTSKPGGAWQLWENLSTQCEEFGNPAKFYKDLPEKSWFVSATATTNNKEVIDYIQKICKRDPLSGRTVTGGIVTVDDSNWQLSFTLNRQQQFKNQPDDQVSVWIYALYSDERGERTNKTIVECSGKEICEEWLYHMGVPEEKISALAAECNTIPSYMPYITAYFMPRKEGDRPLVVPHGSKNIAFIGNFAETERDTVFTTEYSVRTAMEAVYKLLEVDRGVPEVFASVYDVRILLHALSVLNDGKKLDEIDMPFYERLVEKRLLKKASGTFIEELLEEANLI,val_WT_idx013020,4-methylnicotinamide +val_MD_idx008445,val,CC(=O)C(=O)[O-],MFTGSIVAIVTPMDEKGNVCRASLKKLIDYHVASGTSAIVSVGTTGESATLNHDEHADVVMMTLDLADGRIPVIAGTGANATAEAISLTQRFNDSGIVGCLTVTPYYNRPSQEGLYQHFKAIAEHTDLPQILYNVPSRTGCDLLPETVGRLAKVKNIIGIKEATGNLTRVNQIKELVSDDFVLLSGDDASALDFMQLGGHGVISVTANVAARDMAQMCKLAAEGHFAEARVINDRLMPLHNKLFVEPNPIPVKWACKELGLVATDTLRLPMTPITDSGRETVRAALKHAGLL,val_MD_idx008445,2-phospho-d-glycerate +val_WT_idx011268,val,O=C(O)[C@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@H](O)[C@@H](O)[C@@H]1O,MVRPQRNKKRFILILNGVWNLEVTSKDRPIAVPGSWNEQYQDLCYEEGPFTYKTTFYVPKELSQKHIRLYFAAVNTDCEVFLNGEKVGENHIEYLPFEVDVTGKVKSGENELRVVVENRLKVGGFPSKVPDSGTHTVGFFGSFPPANFDFFPYGGIIRPVLIEFTDHARILDIWVDTSESEPEKKLGKVKVKIEVSEEAVGQEMTIKLGEEEKKIRTSNRFVEGEFILENARFWSLEDPYLYPLKVELEKDEYTLDIGIRTISWDEKRLYLNGKPVFLKGFGKHEEFPVLGQGTFYPLMIKDFNLLKWINANSFRTSHYPYSEEWLDLADRLGILVIDEAPHVGITRYHYNPETQKIAEDNIRRMIDRHKNHPSVIMWSVANEPESNHPDAEGFFKALYETANEMDRTRPVVMVSMMDAPDERTRDVALKYFDIVCVNRYYGWYIYQGRIEEGLQALEKDIEELYARHRKPIFVTEFGADAIAGIHYDPPQMFSEEYQAELVEKTIRLLLKKDYIIGTHVWAFADFKTPQNVRRPILNHKGVFTRDRQPKLVAHVLRRLWSEV,val_WT_idx011268,catechol +val_WT_idx000577,val,CC(=O)C(=O)[O-],LLVYDNLLLNDKNEMNKDSSYDKKTNALDNYKNDSTIDMEKK,val_WT_idx000577,xylitol +val_WT_idx000078,val,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSTAGKVIKCKAAVLWEEKKPFSIEEVEVAPPKAHEVRIKMVATGICRSDDHVVSGTLVTPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFTPQCGKCRVCKHPEGNFCLKNDLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVTALSCCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGAIFGGFKSKDSVPKLVADFMAKKFALDPLITHVLPFEKINEGFDLLRSGESIRTILTF,val_WT_idx000078,ethanol +val_WT_idx003398,val,CC(C)C[C@H](N=C(O)[C@H](Cc1ccccc1)N=C(O)CN=C(O)CN=C(O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O,MRLFLLALLATLAVTQALVKEEIQAKEYLENLNKELAKRTNVETEAAWAYGSNITDENEKKKNEISAELAKFMKEVASDTTKFQWRSYQSEDLKRQFKALTKLGYAALPEDDYAELLDTLSAMESNFAKVKVCDYKDSTKCDLALDPEIEEVISKSRDHEELAYYWREFYDKAGTAVRSQFERYVELNTKAAKLNNFTSGAEAWLDEYEDDTFEQQLEDIFADIRPLYQQIHGYVRFRLRKHYGDAVVSETGPIPMHLLGNMWAQQWSEIADIVSPFPEKPLVDVSAEMEKQGYTPLKMFQMGDDFFTSMNLTKLPQDFWDKSIIEKPTDGRDLVCHASAWDFYLTDDVRIKQCTRVTQDQLFTVHHELGHIQYFLQYQHQPFVYRTGANPGFHEAVGDVLSLSVSTPKHLEKIGLLKDYVRDDEARINQLFLTALDKIVFLPFAFTMDKYRWSLFRGEVDKANWNCAFWKLRDEYSGIEPPVVRSEKDFDAPAKYHISADVEYLRYLVSFIIQFQFYKSACIKAGQYDPDNVELPLDNCDIYGSAAAGAAFHNMLSMGASKPWPDALEAFNGERIMSGKAIAEYFEPLRVWLEAENIKNNVHIGWTTSNKCVSS,val_WT_idx003398,d-tryptophan +val_WT_idx006668,val,N=C(O)C[C@H](N)C(=O)O,MAANAAGPASRYDVTLDQSDAELVEEIAWKLATQATGRPDDAEWVEAARNAWHAWPATLRRDLAGFRRDSGPDGAIVLRGLPVDSMGLPPTPRVNGSVQREASLGAAVLLMTACGLGDPGAFLPEKNGALVQDVVPVPGMEEFQGNAGSTLLTFHNENAFHEHRPDFVMLLCLRADPTGRAGLRTACVRRVLPLLSDSTVDALWAPEFRTAPPPSFQLSGPEEAPAPVLLGDRSDPDLRVDLAATEPVTERAAEALRELQAHFDATAVTHRLLPGELAIVDNRVTVHGRTEFTPRYDGTDRWLQRTFVLTDLRRSRAMRPADGYVLGAAPQPA,val_WT_idx006668,(r)-s-lactoylglutathione +val_MD_idx007305,val,N=C(O)c1cccnc1,MKKKALLNIDYTIDFVAEDGALTTGKPGQAIESKIVQITKAFADQGDYVVFAIDAHQPDDEYHPEQQLFPPHNIVGTKGRQLFGELETLYQRIKEQENVYYFDKTRYSAFAGTDLELKLRERGIEEVHLVGVATDICVLHTAVDAYNKGFRIVIHQDAVASFNQVGHEWALGHFEQSIGAEVR,val_MD_idx007305,meropenem +val_WT_idx007657,val,CC[C@@H](C)[C@@H](N)C(=O)O,MRDCGRAVVVGCGVIGLSAALVLRERGFGVRVVAREPPERTTSAVAAAVWYPYRAYPEDRVLRWGARTYEVFRGLAADPRSGVRLREGVELLRRTSTGEPWWRGAVSGFRRCRREELPPGCRGGYRFVAPVAEMPAYLAYLLGRFREAGGELELREVSSLEEVAGGADVAVNCSGAGARKLVGDPAVFPIRGQVLRVANPGLERFMLDEENPEGLTYIVPRTEDCVLGGTAEEGSWSTRPDPVTAYSILHRCTALEPRLQGAPVLEHRAGLRPGRPEVRLERTTLPDGTPCIHNYGHGGSGVTLSWGCAEEAAELAAAALDRNP,val_WT_idx007657,cefuroxime +val_WT_idx012186,val,N=C(N)NCCCC(N)(C(=O)O)C(=O)c1ccccc1,MAPKRVVQLSLKMPTHAVCVVGVEAHVDIHSDVPKGANSFRVSGSSGVEVFMVYNRTRVKEPIGKARWPLDTDADMVVSVGTASKELKDFKVRVSYFGEQEDQALGRSVLYLTGVDISLEVDTGRTGKVKRSQGDKKTWRWGPEGYGAILLVNCDRDNHRSAEPDLTHSWLMSLADLQDMSPMLLSCNGPDKLFDSHKLVLNVPFSDSKRVRVFCARGGNSLSDYKQVLGPQCLSYEVERQPGEQEIKFYVEGLTFPDADFLGLVSLSVSLVDPGTLPEVTLFTDTVGFRMAPWIMTPNTQPPEELYVCRVMDTHGSNEKFLEDMSYLTLKANCKLTICPQVENRNDRWIQDEMEFGYIEAPHKSFPVVFDSPRNRGLKDFPYKRILGPDFGYVTREIPLPGPSSLDSFGNLDVSPPVTVGGTEYPLGRILIGSSFPKSGGRQMARAVRNFLKAQQVQAPVELYSDWLSVGHVDEFLTFVPTSDQKGFRLLLASPSACLKLFQEKKEEGYGEAAQFDGLKHQAKRSINEMLADRHLQRDNLHAQKCIDWNRNVLKRELGLAESDIVDIPQLFFLKNFYAEAFFPDMVNMVVLGKYLGIPKPYGPIINGRCCLEEKVQSLLEPLGLHCIFIDDYLSYHELQGEIHCGTNVRRKPFPFKWWNMVP,val_WT_idx012186,propionaldehyde +val_WT_idx011856,val,CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O,MVTVFGILNLTEDSFF,val_WT_idx011856,naringenin +val_MD_idx008276,val,O=C([O-])[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,MEQTWRWYGPNDPVSLADVRQAGATGVVTALHHIPNGEVWSVEEILKRKAIIEDAGLVWSVVESVPIHEDIKTHTGNYEQWIANYQQTLRNLAQCGIRTVCYNFMPVLDWTRTDLEYVLPDGSKALRFDQIEFAAFEMHILKRPGAEADYTEEEIAQAAERFATMSDEDKARLTRNIIAGLPGAGEGYTLDQFRKHLELYKDIDKAKLRENFAVFLKAIIPVAEEVGVRMAVHPDDPPRPILGLPRIVSTIEDMQWMVDTVNSMANGFTMCTGSYGVRADNDLVDMIKQFGPRIYFTHLRSTMREDNPKTFHEAAHLNGDVDMYEVVKAIVEEEHRRKAEGKEDLIPMRPDHGHQMLDDLKKKTNPGYSAIGRLKGLAEVRGVELAIQRAFFSR,val_MD_idx008276,mandelonitrile +val_MD_idx006993,val,OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,MFAWSTPVALAAVLAVTLGQALRQQNETTKRELEEYIADKKAEINPRYRPHYHISPPVGWMNDPNGFSYYKEKFHLFYQFYPYDSVWGPMHWGHVSSSNLIDWEHLPTALIPETEMCFSGGAVVHGDDLVLLYTGRVTTDTDPFYNETQYLAFSNDGVNFRKYEGNPVLSYVPDNSADFRDPKIWKFKDHWYVVIGSSSNKRGRVLLYRSGDLFNWEFLSVLGESDGDMGYMWACPDLFELGGKTIFLWSPQGLEPKGDRYKNTYQTGYYIGELDYETFEFKTDKYFQELDYGHDFYATQTIQGDGKTYLIGWFNMWEVPHLEKEDGWAGTTTLVRELQLIGTRITMNPLEGIQDLRTDSVHNGDLEPQQAIEFGPTAEIILQGCLDQKIELLIQGKEGGLVTTVTWDPEVGKVIVNRSGEVRQVEWVPIGKTSWRLFLDASSLELFCGEGEVVFSSRIFSDGDWVVKNSSPQTLSVEAYRLRRSVPA,val_MD_idx006993,maltose +val_MD_idx002523,val,CC(=O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MTQRIAYVTGGMGGIGTAICQRLAKDGFRVVAGCGPNSPRREKWLELQKALGFDFIASEGNVADWDSTKTAFDKVKSEVGEVDVLINNAGITRDVVFRKMTRADWDAVIDTNLTSLFNVTKQVIDGMADRGWGRIVNISSVNGQKGQFGQTNYSTAKAGLHGFTMALAQEVATKGVTVNTVSPGYIATDMVKAIRQDVLDKIVATIPVKRLGLPEEIASICAWLSSEESGFSTGADFSLNGGLHMG,val_MD_idx002523,glyoxylate +val_WT_idx008419,val,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MGSGKSPKRVKADTFSHLMHLGSRDFEAGKLDAKPITTMGWFYFAEPVDMEVLRNEVHEKLVDKVFRYRAVPRERKGWTYWEEAGPIDDAYHFQHHAGFEDEQHWQEYLQQLVDDGLDYSKPWWRYVVVDKLPCGRAAVIGIADHTHADGASAVSALLSMCEGQGDNPVFSKKTSSGAGSKKGKRAAGRGRKLSGYERLVALWEGVWGPISEQILANDVQSRLKQPSGKFPKHWRFATTPPGEHLDVKMLKEIKDRVPGATVNDVMLALTALGIKEYYKSINDPIMQGTADLRGTLAANVRPSGVDYLSDKWFGNHIVVQTARYPLHEGRVETLLSFRDQSRMRKASPDMIVRRYLMEAMSYLPRDKVVEIVVEANAKFSIMISNVLFSLTKLSLFGQEIEDVRFVACSPLGFYAGAATYVDKVSFGLVATEDVKTDPSVMLPLFRSECEKLHKEVMALDPDYFEKQDKPLAVSPALVSALAALLVAILLSVLLL,val_WT_idx008419,2-phospho-d-glycerate +val_MD_idx006001,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MRAHYSYLKGDNVAVAQCPASCGQLIQGWILGSEKLVSCPVDWYSTVAVTAAPPLINERPLSRAMVERVLAHWQYPAHWSNEIRVDVRSSIPVAKGMASSTADIAATAVATAHHLGHSLDETTLAQLCVSIEPTDSTVFHQLTLFDHNNAATQIACEPPPPIDLLVLESPVTLRTQDYHRLPRQQKLIASSATLQQAWNLVQEACITQNPLRLGEAATLSAIASQTLLPKPGFTALLSLVEECDLYGLNVAHSGSVVGLMLDRKRHDIARLKGKLAEKKLTRHWPKQHLLKMVTGGVKLQ,val_MD_idx006001,atp +val_MD_idx005444,val,OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,MENGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYGEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMMEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGMSTVPEVIVARHCGLRVFGFSLITNKVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLPDKAS,val_MD_idx005444,mn2+ +val_WT_idx000375,val,O=C1C(=O)c2ccccc2-c2ccccc21,MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEATKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAVEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY,val_WT_idx000375,methanol +val_WT_idx001517,val,CCCC=O,MQHKLLINGELVSGEGEKQPVYNPATGDVLLEIAEASAEQVDAAVRAADAAFAEWGQTTPKVRAECLLKLADVIEENGQVFAELESRNCGKPLHSAFNDEIPAIVDVFRFFAGAARCLNGLAAGEYLEGHTSMIRRDPLGVVASIAPWNYPLMMAAWKLAPALAAGNCVVLKPSEITPLTALKLAELAKDIFPAGVINILFGRGKTVGDPLTGHPKVRMVSLTGSIATGEHIISHTASSIKRTHMELGGKAPVIVFDDADIEAVVEGVRTFGYYNAGQDCTAACRIYAQKGIYDTLVEKLGAAVATLKSGAPDDESTELGPLSSLAHLERVGKAVEEAKATGHIKVITGGEKRKGNGYYYAPTLLAGALQDDAIVQKEVFGPVVSVTPFDNEEQVVNWANDSQYGLASSVWTKDVGRAHRVSARLQYGCTWVNTHFMLVSEMPHGGQKLSGYGKDMSLYGLEDYTVVRHVMVKH,val_WT_idx001517,nadp+ +val_WT_idx005688,val,O=C([O-])[C@H](O)CO,MKQIAFIGLGHMGAPMATNLLKAGYLLNVFDLVQSAVDGLVAAGASAARSARDAVQGADVVISMLPASQHVEGLYLDDDGLLAHIAPGTLVLECSTIAPTSARKIHAAARERGLAMLDAPVSGGTAGAAAGTLTFMVGGDAEALEKARPLFEAMGRNIFHAGPDGAGQVAKVCNNQLLAVLMIGTAEAMALGVANGLEAKVLAEIMRRSSGGNWALEVYNPWPGVMENAPASRDYSGGFMAQLMAKDLGLAQEAAQASASSTPMGSLALSLYRLLLKQGYAERDFSVVQKLFDPTQGQ,val_WT_idx005688,atp +val_MD_idx008365,val,N[C@H](C[NH3+])C(=O)O,MHELIKYQFNTRRKKYGTGAALSLLNGNVGHEVLAFHKKLPNYAVTPLHNLAHLSQRLGLGSIHIKDESWRFGLNAFKGLGGSYAVGKYLADKLQCDINSLSFAALNTPEIKEKIKDCVFVTATSGNHGRGVAWAAEQLGLKAVVYMPKGSSLIRAENIRHHGAECTITDLNYDDAVRLAHRMAQTKGWVLLQDTAWTGYEEIPTWIMQGYMTLAVEAYEQLAETNSPLPTHLILQAGVGSFAGSVMGYFVEKMQENIPNIIVVEPHQANCLYQSAVMDDGQPHCVTGDMATIMAGLACGEPNIISWPIIRDNTSCFISADDCLAAKGMRISAAPRPGTDTPFISGESGAIGVGLLYELMNNMHYQDLANRLQLDASAHVLLISTEGDTSPDIYEDIVWNGRSA,val_MD_idx008365,co2 +val_WT_idx010194,val,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O,MSSVSMNAEAAAKFKLFEDKMVAEKMNSAAILAFKNSYAALSSGSSGMIEEASIDPATDVPYLEGDIKGKVQGGEKYLPQTVVLKLNGGLGTSMGLDKAKSLLPVKGDDSFLDLTAKQVIKMRKTFGSNVRFMLMNSFSTSEDTLEFLQKYPELANDPNLELVQNKVPKVDVKTMEPASWPANPSKEWCPPGHGDLYAALSGSGKLDELLAEGIKYMFVSNSDNLGATLDLDLLAYFASTDKPFLMECCERTESDKKGGHLAKRKSDGQFILRESAQCAKDDEASFQDTDKHKFFNTNNLWVRLDKLKEAIEASGGLIPLAMIKNGKTVDPQDDTSPKVFQLETAMGAAIECFPGAGAVAVPRTRFAPVKKCNDLLLLRSDAYVVNEHFNIVLAPERNGVAPVVALDAKKYKLVQQLDAAMAVTPSLIGCDRLTVTGEVRLVGETVFKGTCSVVNKAGESKALPPGEYVDASVDLTSAEGA,val_WT_idx010194,nad+ +val_WT_idx007813,val,CC(O)=NCCCNCCCCNCCCN,MESRKNSDRQMRRANCFSAGERMKTRSPSVIVIGGGFGGISAARTLQDASFQVMVLESRDRIGGRVHTDYSFGFPVDLGASWLHGVCKENPLAPVIGRLGLPLYRTSGDNSVLYDHDLESYALFDMDGNQVPQELVTQIGVTFERILEEINKVRDEQDADISISQAFSIVFSRKPELRLEGLAHNVLQWYVCRMEGWFAADAETISAKCWDQEELLPGGHGLMVRGYRPVINTLAKGLDIRVGHRVTKIVRRYNGVKVTTENGQTFVADAAVIAVPLGVLKSGTIKFEPKLPEWKQEAINDLGVGIENKIILHFEKVFWPKVEFLGVVAETSYGCSYFLNLHKATGHPVLVYMPAGQLAKDIEKMSDEAAANFAVLQLQRILPDALPPVQYLVSRWGSDVNSMGSYSYDIVGKPHDLYERLRVPVDNLFFAGEATSSSFPGSVHGAYSTGLMAAEDCRMRVLERYGELDLFQPVMGEEGPASVPLLISRL,val_WT_idx007813,tazobactam +val_WT_idx007505,val,N[C@H](CCC[C@H](N)C(=O)O)C(=O)O,MDKLRVAVVGYGNVGRYALEAVQAAPDMELVGVVRRKVLAATPPELTGVRVVTDISQLEGVQGALLCVPTRSVPEYAEAMLRRGIHTVDSYDIHGDLADLRRRLDPVAREHGAAAVISAGWDPGTDSIIRALLEFMAPKGITYTNFGPGMSMGHSVAVKAIPGVRDALSMTIPAGMGVHKRAVYVELEPGADFAEVERAIKTDPYFVRDETRVTQVESVSALMDVGHGVVMERKGVSGATHNQLFRFEMRINNPALTAQVMVAALRAAARQKPGCYTMIEIPVIDYLPGDREAWIRKLV,val_WT_idx007505,cephaloridine +val_WT_idx000786,val,O=C(O)CC(C(=O)O)C(O)C(=O)O,MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM,val_WT_idx000786,nadph +val_MD_idx001134,val,O=C(O)c1cc(O)nc(=O)n1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,MKPYQRQFIEFALNKQVLKFGEFTLKSGRKSPYFFNAGLFNTGRDLALLGRFYAEALVDSGIEFDLLFGPAYAGIPIATTTAVALAEHHDKDLPYCFNRKEAKDHGEGGSLVGSALQGRVMLVDDVITAGTAIRESMEIIQAHGATLAGVLISLDRQERGRGEISAIQEVERDYGCKVISIITLKDLIAYLEEKPDMAEHLAAVRAYREEFGV,val_MD_idx001134,nadph +val_WT_idx005647,val,O=C(O)CC(=O)C(=O)O,MAKEPVRVLVTGAAGQIGYALVPMIARGIMLGADQPVILHMLDIPPAAEALNGVKMELIDAAFPLLKGVVATTDAVEGCTGVNVAVMVGGFPRKEGMERKDVMSKNVSIYKSQAAALEKHAAPNCKVLVVANPANTNALILKEFAPSIPEKNISCLTRLDHNRALGQISERLSVPVSDVKNVIIWGNHSSSQYPDVNHAKVQTSSGEKPVRELVKDDAWLDGEFISTVQQRGAAIIKARKLSSALSAASSACDHIRDWVLGTPEGTFVSMGVYSDGSYSVPSGLIYSFPVTCRNGDWSIVQGLPIDEVSRKKMDLTAEELKEEKDLAYSCLS,val_WT_idx005647,atp +val_MD_idx006613,val,CCOP(=O)(OCC)Oc1ccc([N+](=O)[O-])cc1,MRIPLVGKDSIESKDIGFTLIHEHLRVFSEAVRQQWPHLYNEDEEFRNAVNEVKRAMQFGVKTIVDPTVMGLGRDIRFMEKVVKATGINLVAGTGIYIYIDLPFYFLNRSIDEIADLFIHDIKEGIQGTLNKAGFVKIAADEPGITKDVEKVIRAAAIANKETKVPIITHSNAHNNTGLEQQRILTEEGVDPGKILIGHLGDTDNIDYIKKIADKGSFIGLDRYGLDLFLPVDKRNETTLRLIKDGYSDKIMISHDYCCTIDFGTAKPEYKPKLAPRWSITLIFEDTIPFLKRNGVNEEVIATIFKENPKKFFS,val_MD_idx006613,acetyl-coa +val_MD_idx004992,val,O=C(O)CCC(=O)C(=O)O,MSVSAFNRRWAAVILEALTRHGVRHICIAPGSRSTPLTLAAAENSAFIHHTHFDERGLGHLALGLAKVSKQPVAVIVTSGTAVANLYPALIEAGLTGEKLILLTADRPPELIDCGANQAIRQPGMFASHPTHSISLPRPTQDIPARWLVSTIDHALGTLHAGGVHINCPFAEPLYGEMDDTGLSWQQRLGDWWQDDKPWLREAPRLESEKQRDWFFWRQKRGVVVAGRMSAEEGKKVALWAQTLGWPLIGDVLSQTGQPLPCADLWLGNAKATSELQQAQIVVQLGSSLTGKRLLQWQASCEPEEYWIVDDIEGRLDPAHHRGRRLIANIADWLELHPAEKRQPWCVEIPRLAEQAMQAVIARRDAFGEAQLAHRICDYLPEQGQLFVGNSLVVRLIDALSQLPAGYPVYSNKGASGIDGLLSTAAGVQRASGKPTLAIVGDLSALYDLNALALLRQVSAPLVLIVVNNNGGQIFSLLPTPQSERERFYLMPQNVHFEHAAAMFELKYHRPQNWQELETAFADAWRTPTTTVIEMVVNDTDGAQTLQQLLAQVSHL,val_MD_idx004992,acetyl-coa +val_MD_idx009193,val,C[C@@H](N)C(=O)O,MKLLEQIEKWAAETPDQTAFVWRDAKITYKQLKEDSDALAHWISSEYPDDRSPIMVYGHMQPEMIINFLGCVKAGHAYIPVDLSIPADRVQRIAENSGAKLLLSATAVTVTDLPVRIVSEDNLKDIFFTHKGNTPNPEHAVKGDENFYIIYTSGSTGNPKGVQITYNCLVSFTKWAVEDFNLQTGQVFLNQAPFSFDLSVMDIYPSLVTGGTLWAIDKDMIARPKDLFASLEQSDIQVWTSTPSFAEMCLMEASFSESMLPNMKTFLFAGEVLPNEVARKLIERFPKATIMNTYGPTEATVAVTGIHVTEEVLDQYKSLPVGYCKSDCRLLIMKEDGTIAPDGEKGEIVIVGPSVSVGYLGSPELTEKAFTMIDGERAYKTGDAGYVENGLLFYNGRLDFQIKLHGYRMELEEIEHHLRACSYVEGAVIVPIKKGEKYDYLLAVVVPGEHSFEKEFKLTSAIKKELNERLPNYMIPRKFMYQSSIPMTPNGKVDRKKLLSEVTA,val_MD_idx009193,"3-chloro-cis,cis-muconate" +val_WT_idx013775,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSIASDPLIAGLDDQQREAVLAPRGPVCVLAGAGTGKTRTITHRIASLVASGHVAAGQVLAVTFTQRAAGEMRSRLRALDAAARTGSGVGAVQALTFHAAAYRQLRYFWSRVIADTGWQLLDSKFAVVARAASRTRLHASTDDVRDLAGEIEWAKASLIGPEEYVTAVAAARRDPPLDAAQIAAVYSEYEALKARGDGVTLLDFDDLLLHTAAAIENDAAVAEEFQDRYRCFVVDEYQDVTPLQQRVLSAWLGDRDDLTVVGDANQTIYSFTGASPRFLLDFSRRFPDAAVVRLERDYRSTPQVVSLANRVIAAARGRVAGSKLRLSGQREPGPVPSFHEHSDEPAEAATVAASIARLIASGTPPSEVAILYRVNAQSEVYEEALTQAGIAYQVRGGEGFFNRQEIKQALLALQRVSERDTDAALSDVVRAVLAPLGLTAQPPVGTRARERWEALTALAELVDDELAQRPALQLPGLLAELRRRAEARHPPVVQGVTLASLHAAKGLEWDAVFLVGLADGTLPISHALAHGPNSEPVEEERRLLYVGITRARVHLALSWALSRSPGGRQSRKPSRFLNGIAPQTRADPVPGTSRRNRGAAARCRICNNELNTSAAVMLRRCETCAADVDEELLLQLKSWRLSTAKEQNVPAYVVFTDNTLIAIAELLPTDDAALIAIPGIGARKLEQYGSDVLQLVRGRT,val_WT_idx013775,udp-glcnac +val_MD_idx005036,val,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CC(=O)O,MATLCRPSVSVPEHVITMEETLELARRRHTDHPQLPLALRLIENTGVRTRHIVQPIEDTLEHPGFEDRNKVYEREAKSRVPAVIQRALDDAELLATDIDVIIYVSCTGFMMPSLTAWLINEMGFDSTTRQIPIAQLGCAAGGAAINRAHDFCTAYPEANALIVACEFCSLSYQPTDLGVGSLLCNGLFGDGIAAAVVRGRGGTGVRLERNGSYLIPKTEDWIMYDVKATGFHFLLDKRVPATMEPLAPALKELAGEHGWDASDLDFYIVHAGGPRILDDLSTFLEVDPHAFRFSRATLTEYGNIASAVVLDALRRLFDEGGVEEGARGLLAGFGPGITAEMSLGCWQTADVRRGIRQDVTRTAARGVSRRVRQA,val_MD_idx005036,di[3-deoxy-d-manno-octulosonyl]-lipid iv(a) +val_WT_idx003229,val,O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,MAFPAGFGWAAATAAYQVEGGWDADGKGPCVWDTFTHQGGERVFKNQTGDVACGSYTLWEEDLKCIKQLGLTHYRFSLSWSRLLPDGTTGFINQKGIDYYNKIIDDLLKNGVTPIVTLYHFDLPQTLEDQGGWLSEAIIESFDKYAQFCFSTFGDRVKQWITINEANVLSVMSYDLGMFPPGIPHFGTGGYQAAHNLIKAHARSWHSYDSLFRKKQKGMVSLSLFAVWLEPADPNSVSDQEAAKRAITFHLDLFAKPIFIDGDYPEVVKSQIASMSQKQGYPSSRLPEFTEEEKKMIKGTADFFAVQYYTTRLIKYQENKKGELGILQDAEIEFFPDPSWKNVDWIYVVPWGVCKLLKYIKDTYNNPVIYITENGFPQSDPAPLDDTQRWEYFRQTFQELFKAIQLDKVNLQVYCAWSLLDNFEWNQGYSSRFGLFHVDFEDPARPRVPYTSAKEYAKIIRNNGLEAHL,val_WT_idx003229,h2o2 +val_WT_idx009445,val,O=C(O)C(=O)Cc1c[nH]c2ccccc12,MALLHSSRILSGMAAAFHPGLAAAASARASSWWTHVEMGPPDPILGVTEAFKRDTNSKKMNLGVGAYRDDNGKPYVLPSVRKAEAQIAAKNLDKEYLPIGGLAEFCKASAELALGENNEVLKSGRFVTVQTISGTGALRVGASFLQRFFKFSRDVFLPKPSWGNHTPIFRDAGMQLQGYRYYDPKTCGFDFSGALEDISKIPEQSVLLLHACAHNPTGVDPRPEQWKEIASVVKKKNLFAFFDMAYQGFASGDGDKDAWAVRHFIEQGINVCLCQSYAKNMGLYGERVGAFTVVCKDAEEAKRVESQLKILIRPLYSNPPLNGARIAATILTSPDLRKQWLQEVKGMADRIISMRTQLVSNLKKEGSSHNWQHITDQIGMFCFTGLKPEQVERLTKEFSVYMTKDGRISVAGVTSGNVGYLAHAIHQVTK,val_WT_idx009445,utp +val_MD_idx000507,val,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MYDHFNSPSIDILYDYGPFLKKCEMTGGIGSYSAGTPTPRVAIVGAGISGLVAATELLRAGVKDVVLYESRDRIGGRVWSQVFDQTRPRYIAEMGAMKFPPSATGLFHYLKKFGISTSTTFPDPGVVDTELHYRGKRYHWPAGKKPPELFRRVYEGWQSLLSEGYLLEGGSLVAPLDITAMLKSGRLEEAAIAWQGWLNVFRDCSFYNAIVCIFTGRHPPGGDRWARPEDFELFGSLGIGSGGFLPVFQAGFTEILRMVINGYQSDQRLIPDGISSLAARLADQSFDGKALRDRVCFSRVGRISREAEKIIIQTEAGEQRVFDRVIVTSSNRAMQMIHCLTDSESFLSRDVARAVRETHLTGSSKLFILTRTKFWIKNKLPTTIQSDGLVRGVYCLDYQPDEPEGHGVVLLSYTWEDDAQKMLAMPDKKTRCQVLVDDLAAIHPTFASYLLPVDGDYERYVLHHDWLTDPHSAGAFKLNYPGEDVYSQRLFFQPMTANSPNKDTGLYLAGCSCSFAGGWIEGAVQTALNSACAVLRSTGGQLSKGNPLDCINASYRY,val_MD_idx000507,1-pentanol +val_MD_idx004164,val,C=CC1=C(C)C(/C=c2\[nH]/c(=C\c3[nH]c(/C=C4\N=C(O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)=NC1=O,MNAEPERKFGVVVVGVGRAGSVRMRDLRNPHPSSAFLNLIGFVSRRELGSIDGVQQISLEDALSSQEVEVAYICSESSSHEDYIRQFLNAGKHVLVEFPMTLSLAAAQELWELAEQKGKVLHEEHVELLMEEFAFLKKEVVGKDLLKGSLLFTAGPLEEERFGFPAFSGISRLTWLVSLFGELSLVSATLEERKEDQYMKMTVCLETEKKSPLSWIEEKGPGLKRNRYLSFHFKSGSLENVPNVGVNKNIFLKDQNIFVQKLLGQFSEKELAAEKKRILHCLGLAEEIQKYCCSRK,val_MD_idx004164,delphinidin +val_MD_idx006062,val,Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C,MDIWYGTAAVPKDLDNSAVTIGVFDGVHRGHQKLINATVEKAREVGAKAIMVTFDPHPVSVFLPRRAPLGITTLAERFALAESFGIDGVLVIDFTRELSGTSPEKYVEFLLEDTLHASHVVVGADFTFGENAAGTADSLRQICQSRLTVDVIDLLDDEGVRISSTTVREFLSEGDVARANWALGRHFYVTGPVVRGAGRGGKELGFPTANQYFHDTVALPADGVYAGWLTILPTEAPVSGNMEPEVAYAAAISVGTNPTFGDEQRSVESFVLDRDADLYGHDVKVEFVDHVRAMEKFDSVEQLLEVMAKDVQKTRTLLAQDVQAHKMAPETYFLQAES,val_MD_idx006062,atp +val_MD_idx006330,val,CN(CC(=O)O)C(=N)N,MPFGNTHNKFKLNYKPEEEYPDLSKHNNHMAKVLTLELYKKLRDKETPSGFTVDDVIQTGVDNPGHPFIMTVGCVAGDEESYEVFKELFDPIISDRHGGYKPTDKHKTDLNHENLKGGDDLDPNYVLSSRVRTGRSIKGYTLPPHCSRGERRAVEKLSVEALNSLTGEFKGKYYPLKSMTEKEQQQLIDDHFLFDKPVSPLLLASGMARDWPDARGIWHNDNKSFLVWVNEEDHLRVISMEKGGNMKEVFRRFCVGLQKIEEIFKKAGHPFMWNQHLGYVLTCPSNLGTGLRGGVHVKLAHLSKHPKFEEILTRLRLQKRGTGGVETAAVGSVFDVSNADRLGSSEVEQVQLVVDGVKLMVEMEKKLEKGQSIDDMIPAQK,val_MD_idx006330,atp +val_WT_idx012874,val,N[C@@H](CSCc1ccccc1)C(=O)O,MENFKHLPEPFRIRVIEPVKRTTREYREKAILNAGMNPFLLDSEDVFIDLLTDSGTGAITQEMQAAMFRGDEAYSGSRSYHALARAVKDIFGYEYTIPTHQGRGAEQIYIPVLIKKREKEKGLDRSKMVALSNYFFDTTQGHTQINCCVAKNVYTEEAFDTGVKADFKGNFDLEKLEQAILEAGPANVPYIVSTITCNSAGGQPVSIANLKAVYEIAQRYDIPVIMDSARFAENAYFIQQRERDYRNWSIEEITREAYKYADGLAMSAKKDAMVQMGGLLCFKDESFFDVYTECRTLCLVQEGFPTYGGLEGGAMERLAVGLYDGMRQDWLAYRINQVEYLVNGLEAIGVICQQAGGHAAFVDAGKLLPHIPADQFPAHALACELYKVAGIRAVEIGSLLLGRDPATGKQHPCPAELLRLTIPRATYTQTHMDFIIEAFEKVKANARNVKGLEFTYEPPVLRHFTARLKEKA,val_WT_idx012874,nadph +val_MD_idx001610,val,O=P(O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO,MNKNKNIGIILAGGVGSAMGLGYPKQFSKIAGKTALEHTLAIFQEHKEIDEIIIVSERTSYRRIEDIVSKLDFSKVNRIIFGGKERSDSTLSAITALQDEPENTKLIIHDAVRPLLATEIISECIAKLDKYNAVDVAIPAVDTIVHVNNDTQEIIKIPKRAEYYQGQTPQAFKLGTLKKAYDIYTQGGIEGTCDCSIVLKTLPEERVGIVSGSETNIKLTRPVDLFIADKLFQSRSHFSLRNITSIDRLYDMKDQVLVVIGGSYGIGAHIIDIAKKFGIKTYSLSRSNGVDVGDVKSIEKAFAEIYAKEHKIDHIVNTAAVLNHKTLVSMSYEEILTSINVNYTGMINAVITAYPYLKQTHGSFLGFTSSSYTRGRPFYAIYSSAKAAVVNLTQAISEEWLPDNIKINCVNPERTKTPMRTKAFGIEPEGTLLDAKTVAFASLVVLASRETGNIIDVVLKDEEYITNILADLYK,val_MD_idx001610,l-lactate +val_MD_idx003644,val,Cc1cnc(O)nc1O,MVSSGIVPVINFEPFLSGTPEDKLATAQELLKAAKEVGFLMLCNVDAVVDKATVAEAFKKTQQFFDLPMEVKERLEWECAESNRGYVAEGRERVTQETDPEAIAKLRQQAPDFKETMEIGKDYREGPDDSPFENRWPEAEFPDFKAFMNDFFEKNHQLHLEIMRALALAMGIGESFFDDKVAQQSHNLRLLNYPPIEKAKILNGGNRAGAHSDYGSVTLLWQDGVGGLEVQDKDGVFVPARPVADTVVVDVGDLLQRWSNDVLKSTIHRVVLPADGDPLEMTPRCNSIAFFSNPSLRTVISALPGTGEPKYEPVETEAYLVKRLSETYTKK,val_MD_idx003644,nadph +val_WT_idx004483,val,O=C([O-])/C=C\C=C/C(=O)[O-],MTQAKIESIETILVDLPTVRPHKLAMHTISQQTLVIIRLRCSDGIEGLGESTTVGGLSYANESPESIKTNIDVHLAPALIGMDASNFNAAMQRLDRIAKGNTFAKSGLESALLDAQGKRQGVAVSQLLGGRVRDSLEVGWVLASGNTARDIAEAEHFLDVRRHRIFKVKIGANPLEQDLKHVVAIKQALGDRASVRVDVNQYWDEAQAIRGCQVLGDNGIDLIEQPISRINRAGQVRLNQRSLAPIMADESIESVEDAFSLAADGAASVFALKIAKNGGPRAVLRTAQIAESAGIALYGATMLEGAIGTLASAHAFLTLKKLAWGTELFGPLLLTEEIVNEAPVYRDFELHVPNTPGLGVSLDEERLALFRRR,val_WT_idx004483,thioproline +val_MD_idx002564,val,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MASSASKTNIGVFTNPQHDLWISEASPSLESVQKGEELKEGEVTVAVRSTGICGSDVHFWKHGCIGPMIVECDHVLGHESAGEVIAVHPSVKSIKVGDRVAIEPQVICNACEPCLTGRYNGCERVDFLSTPPVPGLLRRYVNHPAVWCHKIGNMSYENGAMLEPLSVALAGLQRAGVRLGDPVLICGAGPIGLITMLCAKAAGACPLVITSRDEGRLKFAKEICPEVVTHKVERLSAEESAKKIVESFGGIEPAVALECTGVESSIAAAIWAVKFGGKVFVIGVGKNEIQIPFMRASVREVDLQFQYRYCNTWPRAIRLVENGLVDLTRLVTHRFPLEDALKAFETATDPKTGAIKVQIQSLE,val_MD_idx002564,"2,4-hexadien-1-ol" +val_WT_idx012317,val,O=P(O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O,MTRYAAIDCGTNSIRLLITEVTPEGFKEITRENTIVRLGKGVDATGQLDPEAIERTRVALENYVELMETHGVEAVRMVATSATRDASNRDEFFSMTRQLLSKIRPGYQAEVISGEEEALLSFRGAIVDLPEDQGPFCVIDLGGGSTEFIVGTYDGEILGSHSTQMGCVRLTERIMRSDPPTETEVEIARDYVAERIQEVKAIVPISKAKTFVGCAGTFTTISAWVQGLESYDRDAIHLSALNFDALRVVTDEIISESSSQRASNPVVDPGRADVIGGGSVVVQAAIDLASKEAGVDYIIISEKDILDGLILGLVEADSLKK,val_WT_idx012317,prephenate +val_MD_idx000951,val,O[C@@H](CS)[C@@H](O)CS,MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRKLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV,val_MD_idx000951,nadph +val_WT_idx010119,val,O=P(O)(O)OC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,MTNPSNSNLQALREELCTPGLDQGHLFEGWPETVDECNERQIALLTDLYMFSNMYPGGVAQYIRNGHELLARESEEVDFAALEMPPLIFEAPSLHRRTAERTALENAGTAMLCKTVFVLVAGGLGERLGYSSIKVSLPVETATNTTYLAYYLRWAQRVGGKEVPFVIMTSDDTHDRTLQLLRELQLEVPNLHVLKQGQVFCFADSAAHLALDETGKLLRKPHGHGDVHSLIYNATVKRDVVPDSGDGTATAQPLVNDWLAAGYESIVFIQDTNAGATITIPISLALSAEHSLDMNFTCIPRVPKEPIGLLCRTKKNSGDPWLVANVEYNVFAEVSRALNKDGGDEVSDPTGFSPFPGSVNTLVFKLSSYVDRLRESHGIVPEFINPKYSDETRRSFKKPARIESLMQDIALLFSEDDYRVGGTVFERFSYQPVKNSLEEAAGLVAQGNGAYCAATGEAAFYELQRRRLKAIGLPLFYSSQPEVTVAKDAFGVRLFPIIVLDTVCASSGSLDDLARVFPTPEKVHIDQHSTLIVEGRVIIESLELYGALTIRGPTDSMALPHVVRNAVVRNAGWSVHAILSLCAGRDSRLSEVDRIRGFVLKKTAMAVMDCNTKGESEAGAPSGAADPAKL,val_WT_idx010119,nad+ +val_MD_idx001154,val,CC1=C2N=C(C=C3N=C(C(C)=C4N[C@@](C)([C@@H]5N=C1[C@](C)(CCC(O)=NC[C@@H](C)OP(=O)(O)O[C@H]1[C@@H](O)[C@@H]([n+]6c[nH]c7cc(C)c(C)cc76)O[C@@H]1CO)[C@H]5CC(=N)O)[C@@](C)(CC(=N)O)[C@@H]4CCC(=N)[O-])[C@@](C)(CC(=N)O)[C@@H]3CCC(=N)[O-])C(C)(C)[C@@H]2CCC(=N)[O-].[Co+2],MKIYTKNGDKGQTRIIGKQILYKNDPRVAAYGEVDELNSWVGYTKSLINSHTQVLSNELEEIQQLLFDCGHDLATPADDERHSFKFKQEQPTVWLEEKIDNYTQVVPAVKKHILPGGTQLASALHVARTITRRAERQIVQLMREEQINQDVLIFINRLSDYFFAAARYANYLEQQPDMLYRNSKDVFR,val_MD_idx001154,p-nitrobenzaldehyde +val_WT_idx008694,val,C[C@@H]1OC(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(O)nc(=N)[nH]c43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O,MATLSFVFLLLGAVSWPPASASGQEFWPGQSAADILSGAASRRRYLLYDVNPPEGFNLRRDVYIRIASLLKTLLKTEEWVLVLPPWGRLYHWQSPDIHQVRIPWSEFFDLPSLNKNIPVIEYEQFIAESGGPFIDQVYVLQSYAEGWKEGTWEEKVDERPCIDQLLYSQDKHEYYRGWFWGYEETRGLNVSCLSVQGSASIVAPLLLRNTSARSVMLDRAENLLHDHYGGKEYWDTRRSMVFARHLREVGDEFRSRHLNSTDDADRIPFQEDWMKMKVKLGSALGGPYLGVHLRRKDFIWGHRQDVPSLEGAVRKIRSLMKTHRLDKVFVATDAVRKEYEELKKLLPEMVRFEPTWEELELYKDGGVAIIDQWICAHARFFIGTSVSTFSFRIHEEREILGLDPKTTYNRFCGDQEKACEQPTHWKITY,val_WT_idx008694,n(omega)-(l-arginino)succinate +val_WT_idx011750,val,N[C@@H](Cn1ccc(=O)c(O)c1)C(=O)O,MALPSAFLNPFVPSPVTANPRTKFARVGKGFNVSCLIKTEQTKSAVTETGVSPATKEVNEPSLSTVLVNYSADWDPYNATSTPIYQTATFKMKSATEFGEYYYSRNANPTRHTLEALLAQIDNAKFAYCFSSGMTALTSVCELVSPGDEIVTVEDIYGGSYNFINNLIGRKEGIVVKHVNTSDLDEVKRNMSNKTKLVWLESPSNPQLRVSDIRSIAKIAHAYGAILFIDNSVMSPVLSNPLDLGADIVMHSATKFIAGNSSCIGGSIATNNEELGNKIHSFQKATGCALSPKDSWICLEGIKTMALRVQEKQRNAQLIAEFLASHPKVTEISYPGLQSDPGYELHNSQSKGPGSVISFKTGSLPLSKQIVEDTKYFSMTVSFGGVGSCICLPWYTSHSSIPDSQKLKVGLTRDLVRLSVGIEDVEDLVMDLQNVLSIQPQF,val_WT_idx011750,3-hydroxybiphenyl +val_MD_idx002435,val,CC(C)C[C@H](N)C(=O)O,MQEQYRPEEIESKVQLHWDEKRTFEVTEDESKEKYYCLSMLPYPSGRLHMGHVRNYTIGDVIARYQRMLGKNVLQPIGWDAFGLPAEGAAVKNNTAPAPWTYDNIAYMKNQLKMLGFGYDWSRELATCTPEYYRWEQKFFTELYKKGLVYKKTSAVNWCPNDQTVLANEQVIDGCCWRCDTKVERKEIPQWFIKITAYADELLNDLDKLDHWPDTVKTMQRNWIGRSEGVEITFNVNDYDNTLTVYTTRPDDFMGCTYLAVAAGHPLAQKAAENNPELAAFIDECRNTKVAEAEMATMEKKGVDTGFKAVHPLTGEEIPVWAANFVLMEYGTGAVMAVPGHDQRDYEFASKYGLNIKPVILAADGSEPDLSQQALTEKGVLFNSGEFNGLDHEAAFNAIADKLTAMGVGERKVNYRLRDWGVSRQRYWGAPIPMVTLEDGTVMPTPDDQLPVILPEDVVMDGITSPIKADPEWAKTTVNGMPALRETDTFDTFMESSWYYARYTCPQYKEGMLDSEAANYWLPVDIYIGGIEHAIMHLLYFRFFHKLMRDAGMVNSDEPAKQLLCQGMVLADAFYYVGENGERNWVSPVDAIVERDEKGRIVKAKDAAGHELVYTGMSKMSKSKNNGIDPQVMVERYGADTVRLFMMFASPADMTLEWQESGVEGANRFLKRVWKLVYEHTAKGDVAALNVDALTENQKALRRDVHKTIAKVTDDIGRRQTFNTAIAAIMELMNKLAKAPTDGEQDRALMQEALLAVVRMLNPFTPHICFTLWQELKGEGDIDNAPWPVADEKAMVEDSTLVVVQVNGKVRAKITVPVDATEEQVRERAGQEHLVAKYLDGVTVRKVIYVPGKLLNLVVG,val_MD_idx002435,3-phospho-d-glycerate +val_WT_idx006301,val,OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O,MIPRVAKFNFRLLSLALLGIQVARSAITYQNPTDLPGDVDYDFIVAGGGTAGLVVASRLSENPEWNVLVIEAGPSNKDVFETRVPGLSSELRPRFDWNYTTIPQDALGGRSLNYSRAKLLGGCSSHNGMVYTRCSRDDWDNYAEITGNQAFSWDSILPVMKRAEKFSKDSSHKPVKGHIDPSVHGGDGKLSVVASYTNASFNDLLLETAKELSGEFPFKLDMNDGRPLGLTWTQYTIDQRGERSSSATAYLEGTGNNVHVLVNTLVTRIVSAENGTDFRSVEFATDADSPKIQLRAKKEVIVSGGVINSPQILMNSGIGGREVLGANGIDTLVDNPSVGKNLSDQAATIIMLDTTLPITDYDVDAALIEWKKSHTGPLAQGGRLNHLTWVRLPDDKLDGLDPSSGENSPHIEFQFGQISHQLPPSGLTRFSFYRHCSPIPPLINLYTVSRGSISLSNNDPFSHPLIDLNMFGEEIDPAILREGIRSARRMLSSQAFKGFVGETVFPPSDATSDEDLDTFLKTSTFSYVHGVGTLSMSPQSASWGVVNPDFRVKGTSGLRVVDASVIPFAPAGHTQEPVYAFAEHASVLIAKSYS,val_WT_idx006301,utp +val_MD_idx006676,val,CCCC(O)=N[C@H]1CCOC1=O,MTVKKLYFIPAGRCMLDHSSVNSALTPGKLLNLPVWCYLLETEEGPILVDTGMPESAVNNEGLFNGTFFEGQILPKMTEEDRIVNILKRVGYEPDDLLYIISSHLHFDHAGGNGAFTNTPIIVQRTEYEAALHREEYMKECILPHLNYKIIEGDYEVVPGVQLLYTPGHSPGHQSLFIETEQSGSVLLTIDASYTKENFEDEVPFAGFDPELALSSIKRLKEVVKKEKPIIFFGHDIEQEKSCRVFPEYI,val_MD_idx006676,s-lactoylglutathione +val_MD_idx008219,val,CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O,MPNHQNMLDNQTILITGGTGSFGKCFVRKVLDTTNAKKIIVYSRDELKQSEMAMEFNDPRMRFFIGDVRDLERLNYALEGVDICIHAAALKHVPIAEYNPLECIKTNIMGASNVINACLKNAISQVIALSTDKAANPINLMGATKLCSDKLFVSANNFKGSSQTQFSVVRYGNVVGSRGSVVPFFKKLVQNKASEIPITDIRMTRFWITLDEGVSFVLKSLKRMHGGEIFVPKIPSMKMTDLAKALAPNTPTKIIGIRPGEKLHEVMIPKDESHLALEFEDFFIIQPTISFQTPKDYTLTKLHEKGQKVAPDFEYSSHNNNQWLEPDDLLKLL,val_MD_idx008219,(s)-2-methyl-3-oxopropanoyl-coa +val_MD_idx006093,val,C=C(OP(=O)(O)O)C(=O)O,MKRKTKIVSTIGPASESVDKLVQLMEAGMNVARLNFSHGDHEEHGRRIANIREAAKRTGRTVAILLDTKGPEIRTHNMENGAIELKEGSKLVISMSEVLGTPEKISVTYPSLIDDVSVGAKILLDDGLISLEVNAVDKQAGEIVTTVLNGGVLKNKKGVNVPGVKVNLPGITEKDRADILFGIRQGIDFIAASFVRRASDVLEIRELLEAHDALHIQIIAKIENEEGVANIDEILEAADGLMVARGDLGVEIPAEEVPLIQKLLIKKSNMLGKPVITATQMLDSMQRNPRPTRAEASDVANAIFDGTDAVMLSGETAAGQYPVEAVKTMHQIALRTEQALEHRDILSQRTKESQTTITDAIGQSVAHTALNLDVAAIVTPTVSGKTPQMVAKYRPKAPIIAVTSNEAVSRRLALVWGVYTKEAPHVNTTDEMLDVAVDAAVRSGLVKHGDLVVITAGVPVGETGSTNLMKVHVISDLLAKGQGIGRKSAFGKAVVAKTAEEARQKMVDGGILVTVSTDADMMPAIEKAAAIITEEGGLTSHAAVVGLSLGIPVIVGVENATTLFKDGQEITVDGGFGAVYRGHASVL,val_MD_idx006093,atp +val_WT_idx003653,val,O=C(O)C1=C(/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12,MKKNTLLKVGLCVGLLGTIQFVSTISSVQASQKVEKTVIKNETGTISISQLNKNVWVHTELGSFNGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFQKRVTDVIITHAHADRIGGIKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQTVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYNILVGGCLVKSTSAKDLGNVADAYVNEWSTSIENVLKRYRNINAVVPGHGEVGDKGLLLHTLDLLK,val_WT_idx003653,nadph +val_MD_idx002324,val,[Mg+2],MVKIVTVKTQAYQDQKPGTSGLRKRVKVFQSSANYAENFIQSIISTVEPAQRQEATLVVGGDGRFYMKEAIQLIARIAAANGIGRLVIGQNGILSTPAVSCIIRKIKAIGGIILTASHNPGGPNGDFGIKFNISNGGPAPEAITDKIFQISKTIEEYAVCPDLKVDLGVLGKQQFDLENKFKPFTVEIVDSVEAYATMLRSIFDFSALKELLSGPNRLKIRIDAMHGVVGPYVKKILCEELGAPANSAVNCVPLEDFGGHHPYPNLTYAADLVETMKSGEHDFGAAFDGDGDRNMILGKHGFFVNPSDSVAVIAANIFSIPYFQQTGVRGFARSMPTSGALDRVASATKIALYETPTGWKFFGNLMDASKLSLCGEESFGTGSDHIREKDGLWAVLAWLSILATRKQSVEDILKDHWQKYGRNFFTRYDYEEVEAEGANKMMKDLEALMFDRSFVGKQFSANDKVYTVEKADNFEYSDPVDGSISRNQGLRLIFTDGSRIVFRLSGTGSAGATIRLYIDSYEKDVAKINQDPQVMLAPLISIALKVSQLQERTGRTAPTVIT,val_MD_idx002324,nadph +val_MD_idx007246,val,CC[C@H](C)[C@H](N=C(O)[C@H](Cc1ccc(O)cc1)N=C(O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)N=C(O)[C@H](CC(=N)O)N=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](Cc1ccc(O)cc1)N=C(O)[C@H](CC(C)C)N=C(O)[C@@H]1CCC(O)=N1)C(O)=N[C@@H](CC(C)C)C(=O)O,MKPPAACAGDMADAASPCSVVNDLRWDLSAQQIEERTRELIEQTKRVYDQVGTQEFEDVSYESTLKALADVEVTYTVQRNILDFPQHVSPSKDIRTASTEADKKLSEFDVEMSMREDVYQRIVWLQEKVQKDSLRPEAARYLERLIKLGRRNGLHLPRETQENIKRIKKKLSLLCIDFNKNLNEDTTFLPFTLQELGGLPEDFLNSLEKMEDGKLKVTLKYPHYFPLLKKCHVPETRRKVEEAFNCRCKEENCAILKELVTLRAQKSRLLGFHTHADYVLEMNMAKTSQTVATFLDELAQKLKPLGEQERAVILELKRAECERRGLPFDGRIRAWDMRYYMNQVEETRYCVDQNLLKEYFPVQVVTHGLLGIYQELLGLAFHHEEGASAWHEDVRLYTARDAASGEVVGKFYLDLYPREGKYGHAACFGLQPGCLRQDGSRQIAIAAMVANFTKPTADAPSLLQHDEVRTYFHEFGHVMHQLCSQAEFAMFSGTHVETDFVEAPSQMLENWVWEQEPLLRMSRHYRTGSAVPRELLEKLIESRQANTGLFNLRQIVLAKVDQALHTQTDADPAEEYARLCQEILGVPATPGTNMPATFGHLAGGYDAQYYGYLWSEVYSMDMFHTRFKQEGVLNSKVGMDYRSCILRPGGSEDASAMLRRFLGRDPKQDAFLLSKGLQVGGCEPEPQVC,val_MD_idx007246,l-glutamine +val_MD_idx003909,val,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MKIVLVLYDAGKHAADEEKLYGCTENKLGIANWLKDQGHELITTSDKEGETSELDKHIPDADIIITTPFHPAYITKERLDKAKNLKLVVVAGVGSDHIDLDYINQTGKKISVLEVTGSNSVSVAEHVVMTMLVLVRNFVPAHEQIINHDWEVAAIAKDAYDIEGKTIATIGAGRIGYRVLERLLPFDPKELLYYDYQALPKEAEEKVGARRVENIEELVAQADIVTVNAPLHAGTKGLINKELLSKFKKGAWLVNTARGAICVAEDVAAALESGQLRGYGGDVWFPQPAPKDHPWRDMRNKYGAGNAMTPHYSGTTLDAQTRYAEGTKNILESFFTGKFDYRPQDIILLNGEYVTKAYGKHDKK,val_MD_idx003909,nad+ +val_WT_idx009427,val,CC(=O)C(C)=O,MTTVSTNDFDQQHLWHPYASLPPTYPNIVIDRAEGIYIVTEDGTRLIDGMSSWWASVHGYNHPKLNAAMIEQLGKMAHVMFGGLTHQPAIDLGKKLLSIVPAGLDAIFYADSGSIAVEVALKMALQYQIAAKRPSKCQFASTHSGYYGDTWHAMSVCDPINGMHSLYGKQLPMQHFVAAPPMGFERDLTQSEREALTEFFVKNSDKLAGFIIEPIIQGAGGMRFYSPQYLQLLRKLCDEYDVLLIADEIATGFGRSGKLFACEHAAISPDIMTIGKALTGGYMTFAATLSTREIADTISQSDYPALMHGPTFMGNPLACAVACASIDLIVSYDIEARTENMQAIMNEQLAPAVSLEGVKEVRCLGAVAVIELNEAVDMPIFQTLLINNGIWVRPFGKLVYIMPPYVITDDELTTLCQALLKVVSSYLTRKD,val_WT_idx009427,udp-n-acetylmuramoyl-l-alanine +val_WT_idx005578,val,O=C(O)C(=O)Cc1ccccc1,MARKIGIIGLGNVGAAVAHGLIAQGVADDYVFIDANEAKVKADQIDFQDAMANLEAHGNIVINDWAALADADVVISTLGNIKLQQDNPTGDRFAELKFTSSMVQSVGTNLKESGFHGVLVVISNPVDVITALFQHVTGFPAHKVIGTGTLLDTARMQRAVGEAFDLDPRSVSGYNLGEHGNSQFVAWSTVRVMGQPIVTLADAGDIDLAAIEEEARKGGFTVLNGKGYTSYGVATSAIRIAKAVMADAHAELVVSNRRDDMGMYLSYPAIIGRDGVLAETTLDLTTDEQEKLLQSRDYIQQRFDEIVDTL,val_WT_idx005578,atp +val_WT_idx004444,val,N[C@H]1[C@H](OP(=O)([O-])O)O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]1O,MSNRKYFGTDGIRGRVGDAPITPDFVLKLGWAAGKVLARHGSRKIIIGKDTRISGYMLESALEAGLAAAGLSALFTGPMPTPAVAYLTRTFRAEAGIVISASHNPFYDNGIKFFSIDGTKLPDAVEEAIEAEMEKEISCVDSAELGKASRIVDAAGRYIEFCKATFPNELSLSELKIVVDCANGATYHIAPNVLRELGANVIAIGCEPNGVNINAEVGATDVRALQARVLAEKADLGIAFDGDGDRVIMVDHEGNKVDGDQIMYIIAREGLRQGQLRGGAVGTLMSNMGLELALKQLGIPFARAKVGDRYVLEKMQEKGWRIGAENSGHVILLDKTTTGDGIVAGLQVLAAMARNHMSLHDLCSGMKMFPQILVNVRYTAGSGDPLEHESVKAVTAEVEAALGNRGRVLLRKSGTEPLIRVMVEGEDEAQVTEFAHRIADAVKAV,val_WT_idx004444,d-methionine +val_MD_idx006757,val,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccc(O)cc1,MHRTSNGSHATGGNLPDVASHYPVAYEQTLDGTVGFVIDEMTPERATASVEVTDTLRQRWGLVHGGAYCALAQMLATEATVAVVHEKGMMAVGQSNHTSFFRPVKEGHVRAEAVRIHAGSTTWFWDVSLRDDAGRLCAVSSMSIAVRPRRD,val_MD_idx006757,"d-fructose 2,6-bisphosphate" +val_MD_idx008546,val,[Co+2],MSRKKMGLLVMAMGTPYKEEDIERYYTHIRRGRKPEPEMLQDLKDRYEAIGGISPLAQITEQQAHNLEQHLNEIQDEITFKAYIGLKHIEPFIEDAVAEMHKDGITEAVSIVLAPHFSTFSVQSYNKRAKEEAEKLGGLTITSVESWYDEPKFVTYWVDRVKETYASMPEDERENAMLIVSAHSLPEKIKEFGDPYPDQLHESAKLIAEGAGVSEYAVGWQSEGNTPDPWLGPDVQDLTRDLFEQKGYQAFVYVPVGFVADHLEVLYDNDYECKVVTDDIGASYYRPEMPNAKPEFIDALATVVLKKLGR,val_MD_idx008546,l-homocysteine +val_MD_idx001272,val,CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O,MNLEKINELTAQDMAGVNAAILEQLNSDVQLINQLGYYIVSGGGKRIRPMIAVLAARAVGYEGNAHVTIAALIEFIHTATLLHDDVVDESDMRRGKATANAAFGNAASVLVGDFIYTRAFQMMTSLGSLKVLEVMSEAVNVIAEGEVLQLMNVNDPDITEENYMRVIYSKTARLFEAAAQCSGILAGCTPEEEKGLQDYGRYLGTAFQLIDALLDYNADGEQLGKNVGDDLNEGKPTLPLLHAMHHGTPEQAQMIRTAIEQGNGRHLLEPVLEAMNACGSLEWTRQRAEEEADKAIAALQVLPDTPWREALIGLAHIAVQRDR,val_MD_idx001272,nadh +val_MD_idx002381,val,O=P([O-])([O-])OP(=O)([O-])[O-],MSQDENIVKAVEESAEPAQVILGEDGKPLSKKALKKLQKEQEKQRKKEERALQLEAEREAREKKAAAEDTAKDNYGKLPLIQSRDSDRTGQKRVKFVDLDEAKDSDKEVLFRARVHNTRQQGATLAFLTLRQQASLIQGLVKANKEGTISKNMVKWAGSLNLESIVLVRGIVKKVDEPIKSATVQNLEIHITKIYTISETPEALPILLEDASRSEAEAEAAGLPVVNLDTRLDYRVIDLRTVTNQAIFRIQAGVCELFREYLATKKFTEVHTPKLLGAPSEGGSSVFEVTYFKGKAYLAQSPQFNKQQLIVADFERVYEIGPVFRAENSNTHRHMTEATGLDMEMAFEEHYHEVLDTLSELFVFIFSELPKRFAHEIELVRKQYPVEEFKLPKDGKMVRLTYKEGIEMLRAAGKEIGDFEDLSTENEKFLGKLVRDKYDTDFYILDKFPLEIRPFYTMPDPANPKYSNSYDFFMRGEEILSGAQRIHDHALLQERMKAHGLSPEDPGLKDYCDGFSYGCPPHAGGGIGLERVVMFYLDLKNIRRASLFPRDPKRLRP,val_MD_idx002381,nadh +val_WT_idx008582,val,CCC(C)C(=O)C(=O)[O-],MTQTNRVIIFDTTLRDGEQSPGAAMTKEEKIRVARQLEKLGVDIIEAGFAAASPGDFEAVNAIAKTITKSTVCSLSRAIERDIRQAGEAVAPAPKKRIHTFIATSPIHMEYKLKMKPKQVIEAAVKAVKIAREYTDDVEFSCEDALRSEIDFLAEICGAVIEAGATTINIPDTVGYSIPYKTEEFFRELIAKTPNGGKVVWSAHCHNDLGLAVANSLAALKGGARQVECTVNGLGERAGNASVEEIVMALKVRHDLFGLETGIDTTQIVPSSKLVSTITGYPVQPNKAIVGANAFSHESGIHQDGVLKHRETYEIMSAESVGWATNRLSLGKLSGRNAFKTKLADLGIELESEEALNAAFARFKELADKKREIFDEDLHALVSDEMGSMNAESYKFISQKISTETGEEPRADIVFSIKGEEKRASATGSGPVDAIFKAIESVAQSGAALQIYSVNAVTQGTESQGETSVRLARGNRVVNGQGADTDVLVATAKAYLSALSKLEFSAAKPKAQGSGTI,val_WT_idx008582,l-fuconate +val_MD_idx001856,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O,MSDKLPYKVADIGLAAWGRKALDIAENEMPGLMRMRERYSASKPLKGARIAGCLHMTVETAVLIETLVTLGAEVQWSSCNIFSTQDHAAAAIAKAGIPVYAWKGETDEEYLWCIEQTLYFKDGPLNMILDDGGDLTNLIHTKYPQLLPGIRGISEETTTGVHNLYKMMANGILKVPAINVNDSVTKSKFDNLYGDRESLIDGIKRATDVMIAGKVAVVAGYGDVGKGCAQALRGFGARVIITEIDPINALQAAMEGYEVTTMDEACQEGNIFVTTTGCIDIILGRHFEQMKDDAIVCNIGHFDVEIDVKWLNENAVEKVNIKPQVDRYRLKNGRRIILLAEGRLVNLGCAMGHPSFVMSNSFTNQVMAQIELWTHPDKYPVGVHFLPKKLDEAVAEAHLGKLNVKLTKLTEKQAQYLGMSCDGPFKPDHYRY,val_MD_idx001856,nadp+ +val_MD_idx002906,val,CC(C)CC(=O)C(=O)O,MARKIGIIGLGNVGAAVAHGLIAQGVADDYVFIDANEAKVKADQIDFQDAMANLEAHGNIVINDWAALADADVVISTLGNILQQDTGDRFAELKFTSSMVQSVGTNLKESGFHGVLVVISNPVDVITALFQHVTGFPAHKVIGTGTLLDTARMQRAVGEAFDLDPRSVSGYNLGEHGNSQFVAWSTVRVMGQPIVTLADAGDIDLAAIEEEARKGGFTVLNGKGYTSYGVATSAIRIAKAVMADAHAELVVSNRRDDMGMYLSYPAIIGRDGVLAETTLDLTTDEQEKLLQSRDYIQQRFDEIVDTL,val_MD_idx002906,cu2+ +val_MD_idx007308,val,N=C(O)c1cccnc1,MKKKALLNIDYTIDFVAEDGALTTGKPGQAIESKIVQITKAFADQGDYVVFAIDAHQPDDEYHPEQQLFPPHNIVGTKGRQLFGELETLYQRIKEAENVYYFDKTRYSAFAGTDLELKLRERGIEEVHLVGVCTDICVLHTAVDAYNKGFRIVIHQDAVASFNQVGHEWALGHFEQSIGAEVR,val_MD_idx007308,penicillin g +val_MD_idx001609,val,O=P([O-])([O-])OP(=O)([O-])[O-],MDQIRLTHLRQLEAESIHIIREVAAEFSNPVMLYSIAKDSSVMLHLARKAFYPGTLPFPLLHVDTGWKFREMYEFRDRTAKAYGCELLVHKNPEGVAMGINPFVHGSAKHTDIMKTEGLKQALNKYGFDAAFGGARRDEEKSRAKERIYSFRDRFHRWDPKNQRPELWHNYNGQINKGESIRVFPLSNWTEQDIWQYIWLENIDIVPLYLAAERPVLERDGMLMMIDDNRIDLQPGEVIKKRMVRFRTLGCWPLTGAVESNAQTLPEIIEEMLVSTTSERQGRVIDRDQAGSMELKKRQGYF,val_MD_idx001609,l-lactate +val_MD_idx000328,val,CC(=O)C(C)(O)C(=O)O,MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALDKEAIAEKRASWRKATENGFKVGTYEELIPQADLVINLTPDKQHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG,val_MD_idx000328,nad+ +val_MD_idx008984,val,O=C(/C=C/c1ccc(O)cc1)c1c(O)cc(O)cc1O,MAVSELEVDGVVFPSLARPPGSAHSHFLAGAGVRGMEIGGNFIKFTAIGVYLQADAAVSALAKKWAGKAADELASDAAFFRDVVTGEFEKFTQVTMILPLTGAQYSEKVTENCVAAWKAVGAYTDAEAAAVDKFKEAFKTETFPPGASILFTHSPAGVLTVAFSKNSSVPESGGAAIENRPLCEAVLESIIGEHGVSPAAKLSLATRVAELLKEAASVDEPAAAEPVSVSA,val_MD_idx008984,glycerone phosphate +val_WT_idx003492,val,Cc1onc(-c2ccccc2Cl)c1C(O)=N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O,MKVKYALLSAGALQLLVVGCGSSHHETHYGYATLSYADYWAGELGQSRDVLLAGNAEADRAGDLDAGMFDAVSRATHGHGAFRQQFQYAVEVLGEKVLSKQETEDSRGRKKWEYETDPSVTKMVRASASFQDLGEDGEIKFEAVEGAVALADRASSFMVDSEEYKITNVKVHGMKFVPVAVPHELKGIAKEKFHFVEDSRVTENTNGLKTMLTEDSFSARKVSSMESPHDLVVDTVGTGYHSRFGSDAEASVMLKRADGSELSHREFIDYVMNFNTVRYDYYGDDASYTNLMASYGTKHSADSWWKTGRVPRISCGINYGFDRFKGSGPGYYRLTLIANGYRDVVADVRFLPKYEGNIDIGLKGKVLTIGGADAETLMDAAVDVFADGQPKLVSDQAVSLGQNVLSADFTPGTEYTVEVRFKEFGSVRAKVVAQ,val_WT_idx003492,fad +val_WT_idx006957,val,O=O,MIEDNKENKDHSLERGRASLIFSLKNEVGGLIKALKIFQEKHVNLLHIESRKSKRRNSEFEIFVDCDINREQLNDIFHLLKSHTNVLSVNLPDNFTLKEDGMETVPWFPKKISDLDHCANRVLMYGSELDADHPGFKDNVYRKRRKYFADLAMNYKHGDPIPKVEFTEEEIKTWGTVFQELNKLYPTHACREYLKNLPLLSKYCGYREDNIPQLEDVSNFLKERTGFSIRPVAGYLSPRDFLSGLAFRVFHCTQYVRHSSDPFYTPEPDTCHELLGHVPLLAEPSFAQFSQEIGLASLGASEEAVQKLATCYFFTVEFGLCKQDGQLRVFGAGLLSSISELKHALSGHAKVKPFDPKITCKQECLITTFQDVYFVSESFEDAKEKMREFTKTIKRPFGVKYNPYTRSIQILKDTKSITSAMNELQHDLDVVSDALAKVSRKPSI,val_WT_idx006957,4-methylumbelliferyl-beta-d-glucoside +val_WT_idx000011,val,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MANQVIRCKAAVAWEAGKPLSIEEIEVAPPQAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKPILHFMGTSTFSEYTVVADISVAKIDPSAPLDKVCLLGCGISTGYGAAVNTAKVEPGSTCAVFGLGGVGLAVIMGCKVAGASRIIGIDINKDKFAKAKEFGATECINPQDFSKSIQEVLIEMTDGGVDFSFECIGNVKVMRSALEAAHKGWGVSVVVGVAASGEEISTRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTGNLSFDQINKAFDLMHSGNSIRTVLKM,val_WT_idx000011,nad+ +val_MD_idx005526,val,Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1,MSKVKVGIIGGTGFDDPNLFKKVGVRQVTTPFGKPSDTLVEGFVGDVACVVLPRHGKGHLIPPSEVNYRANVWALKDLGCTHILATTACGSLQEDLVPGDFVVLNQFMDKTWGRENTFYGSKPDSLKGVLHMPMAEPFCERTRQILIQAARNKSINVYDKKTMDKSACIHPCVHAEGSAVTINGPRFSTRCESFIHKAMGLDIVNMTLVPEVSLAREAGLSYASIAIVTDFDCWKSEEEHVCVDMVLEQFRKSVVHVREILLEAVALIGAEDWTKTIEANKALVMSSRQDLLHQGSNDK,val_MD_idx005526,2-oxoglutarate +val_WT_idx009178,val,O=[N+]([O-])c1ccc(S)cc1,MSKVKGFIYKPLMVMLALLLVVVSPAGAGAAHSDASSDITLKVAIYPYVPDPARFQAAVLDQWQRQEPGVKLEFTDWDSYSADPPDDLDVFVLDSIFLSHFVDAGYLLPFGSQDIDQAEDVLPFALQGAKRNGEVYGLPQILCTNLLFYRKGDLKIGQVDNIYELYKKIGTSHSEQIPPPQNKGLLINMAGGTTKASMYLEALIDVTGQYTEYDLLPPLDPLNDKVIRGLRLLINMAGEKPSQYVPEDGDAYVRASWFAQGSGRAFIGYSESMMRMGDYAEQVRFKPISSSAGQDIPLFYSDVVSVNSKTAHPELAKKLANVMASADTVEQALRPQADGQYPQYLLPARHQVYEALMQDYPIYSELAQIVNKPSNRVFRLGPEVRTWLKDAKQVLPEALGLTDVSSLAS,val_WT_idx009178,chorismate +val_MD_idx008377,val,N[C@@H](CO)C(=O)O,MNISVFDLFSIGIGPSSSHTVGPMLAANAFLQLLEQKNLFDKTQRVKVELYGSLALAGKGHGTDKAILNGLENKAPETVDPASMIPRMHEILDSNLLNLAGKKEIPFHEATDFLFLQKELLPKHSNGMRFSAFDGNANLLIEQVYYSIGGGFITTEEDFDKSTTDTNPPPYPFATATELLKLCKKHHLTIAELMLVNEKTWRSSAEIHKGILDIAKVMDDCINNGCKHDGVLPGGLNLKRRAPDLYRKLIEQKGVKSVFEQSDIMNHLNLYAMAVNEENAAGGRIVTAPTNGAAGIIPAVLKYCQQAHDRMSNEDIYTYFLTAAAIGILYKKGASISGAEVGCQGEVGVASSMAAAGLTAVLGGTIEQVENAAEIAMEHHLGMTCDPVLGLVQIPCIERNAMGAVKAVNATRMALIGDGQHQISLDKVIKTMKQTGMDMQSIYKETSMGGLAVNLPEC,val_MD_idx008377,trans-dec-2-enoyl-coa +val_MD_idx007610,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)C=O)[C@@H](O)[C@H]1O,MGRVYYGGVERTYLYRGRILNLALEGRYEIVEHKPAVAVIALREGRMLFVRQMRPAVGLAPLEIPAGLIEPGEDPLEAARQELAEETGLSGDLTYLFSYFVSPGFTDEKTHVFLAENLKEVEAHPDEDEAIEVVWMRPEEALERHQRGEVEFSATGLVGVLYYHAFLRGR,val_MD_idx007610,nitrocefin +val_WT_idx009861,val,CC(=O)[O-],MSSKLVLVLNCGSSSLKFAIIDAVNGEEYLSGLAECFHLPEARIKWKMDGNKQEAALGAGAAHSEALNFIVNTILAQKPELSAQLTAIGHRIVHGGEKYTSSVVIDESVIQGIKDAASFAPLHNPAHLIGIEEALKSFPQLKDKNVAVFDTAFHQTMPEESYLYALPYNLYKEHGIRRYGAHGTSHFYVTQEAAKMLNKPVEELNIITCHLGNGGSVSAIRNGKCVDTSMGLTPLEGLVMGTRSGDIDPAIIFHLHDTLGMSVDAINKLLTKESGLLGLTEVTSDCRYVEDNYATKEDAKRAMDVYCHRLAKYIGAYTALMDGRLDAVVFTGGIGENAAMVRELSLGKLGVLGFEVDHERNLAARFGKSGFINKEGTRPAVVIPTNEELVIAQDASRLTA,val_WT_idx009861,sinapyl aldehyde +val_MD_idx005410,val,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O,MANKTKKPIYPFEDWVIRETQFSIDTNYRNETIFTLANGYIGMRGTFEERYSGPKNTSFNGTYINGFYEIHDIVYPEGGYGFAKIGQTMLNVADSKIIKLYVDGEEFDLLQGKILFYERVLDMKKGFVERKVKWESPTGKILEVKIKRIVSLNRQHLAAISFTMQPVNFTGKIRFVSAIDGNVSNINDSEDVRVGSNLKGKVLKTIDKSVEGLKGWIVQKTQKSNFSYACAIDNVLVADSKYEVSNSLEEDGVKVIVDLEAEKGTSYTLNKFISYYTSKDFDENKLVALALEEIEKAKNDGFETIEKEQEEFLNSFWKDADVIIEGDKALQQGIRFNEFHLLQSVGRDGKTNIAAKGLTGGGYEGHYFWDSDIYIMPFFLYTKPEIAKALVMYRYNLLDAARSRAKELGHKGALYPWRTIDGPECSAYFPTGTAQYHINADIVYALKRYVEATNDVDFLYDYGCEILFETARFWEDLGAYIPLKGNKFCINCVTGPDEYTALVDNNAYTNYMAKMNLEYAYDIANKMKKEVPQKYQKVASKLNLKDEEIVAWKKAADNMYLPYSKELDIIPQDDSFLYKERITVDEIPEDQFPLLLHWHYLNIYRYQICKQPDVLLLMFLQREKFTKDELKKNYDYYEPITTHDSSLSPAIFSILANEIGYTDKAYKYFMMTARMDLDDYNDNVKDGIHAASMAGTWSAVVNGFGGMRVYTNELHFEPRLPKEWNLLSFNVRYKGRKINVKLTKENVVFALLEGEPIEIYYFDKKILLEKGEIK,val_MD_idx005410,o-acetyl-l-serine +val_WT_idx006590,val,[O-][Cl+][O-],MNNRYSFIGGRTGQWQVVKIRNVLGPGLQLVEKVNILNGAVAEIPLDSAWRLQGFASNIRYAIRTELEALQAVQPMLNRAEAILAVLIPIKKSAQWWEMAQDERRDIFERESHHTAVGLEYLPGVARRLLHCRDLGEEFDFLTWFEFAPEHSSAFNELLLRMRASKEWEYVEREVEVWLKRL,val_WT_idx006590,trans-permethrin +val_WT_idx008687,val,CC(O)=N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,MKKDTMLAGRVTIPTDVDVVPETMELLNRWGADAIRDCDGTDYPEELKAVQAKVYSTYYTTRKDNAWAKAHPEEVQQCYIMTSFYTATETTLRIPLLKGIAKELMMVNNYDDKVRWWEVIDRSTAMVVSTDTWSYDKETGEVIITNCEPFHNYTVSFLAYLIWDPVHMYNAVVNGWQGVEHQITFDVRQPKTREYSMVRLRKFIEEHPYVDVIRYTTFFHQFTLVFDEMMREKYVDWYGYSASVSPYILEQFEKEVGYRFRPEFIIDQGYYNNQYRIPSKEFKDFQAFQRREVAKLAKEMVDITHEYGKEAMMFLGDHWIGTEPFMEEFKTIGLDAVVGSVGNGSTLRLISDIPGVKYTEGRFLPYFFPDTFHEGGDPVKEAKVNWVTARRAILRKPIDRIGYGGYLKLACQFPEFIDYVESVCNEFRELYENIKGTTPFCIKRVAVLNSWGKMRAWGAHMVHHALYQKQNYSYAGVIESLSGTPFEVSFISFDDIKKDKNILKNIDVIINVGDGDTAHTGGLVWEDADISSAIHQFVYEGGGLIGIGEPTGHQYQGRYIQLANVFGIEKETGFTLNYDKYNWDAVESHFITEDCTKEVDFGEGKKNMYALEGTTILVQMEKEVQMAVNEFGKGRSVYLSGLPYSFENSRVLYRSILWSAHEEENLHKWYSSNFNVEVHAYVKNNKYCVVNNTYEPQNTTIYRGDSSSFDLELEANEIIWYEI,val_WT_idx008687,n(omega)-(l-arginino)succinate +val_WT_idx010439,val,COC(=O)c1cc(O)c(O)c(O)c1,MRSALNILAGAATLTVAQAASLSDVCTNSHVKSALPSIDLINGLVIDPSSITTNAVYNASTPGGDYFPAASAYDFCNVTLTYAHPGRNDRVHLKLWMPAPDQFQNRWLSTGGGGFAINHDEQQLPGGVQYGAAAGITDGGFGSFYTQFDQVFLLANGTINYEALYMFGYQAHHELSVIGKALTKNFYGTGDAKLYAYWQGCSEGGREGFSQVQRFQEFDGAVIGAPALRYGQQQANHLYGNLVEHTLKYYPPPCELEKIVNLTITACDRLDGRSDGVVSRTDLCKLHFNINSTIGAPYSCPASTTTTGTTPAQNGTVSALGAAAARKMLDGLRTLDSRRAYIFYQPSATFDDAQTKYNPETKQFELEVSAYAAEWIPRFLQLQNYTLSSLENVTYDTLKDWMELGWQRYEDVLQTTWPDLTPFQSAGGKVLHYHGESDPSIPAGSSVHYHESVRKTMYPNMSFNESNQALNEWNRLFLVPGAAHCASSTDQPNGPFPQATLKTLIEWVENSIVPETLNGTVLDGDHKGEQQQICAWPLRPLWTENGTVMNCVYDQASLDTWDYEFDAYRIPLY,val_WT_idx010439,geraniol +val_MD_idx004807,val,CC[N+](=O)[O-],MPIDFHLSASQKGTYQAARSLARNLLMPARQTYLQHPPNSPLRFQSTQPTYAAAVSAGILKGQISPAHGGTGGTLIESAILVEECYSVEPSAALTIFATGLGLTPINLAAGPQHAEFLAPFLSGEGSPLASLVFSEPGGVANALEKGAPGFQTTARLEGDEWVINGEKMWATNCAGWDFKGCDLACVVCRDATTPLEEGQDPENKVMIILVTRADLDRNGEGSFEVLRHVATPGHTSVSGPHVRYTNVRVPTKNVLCPAGQGAKVAFGAFDGAAVLVGAMGVGLMRAAFDAALKFAKEDNRGGAVPLLERQAFADLLSGVKIQTEAARALTWKAAHAMENGPGDYDARRELALAAKVFCSEAAVKACTDVINAVGISAYDLQRPFSDLLNTAVVLPIFDGGNVGIRRRHLQQLMLKPTYDAWSSTYGSFP,val_MD_idx004807,s-adenosyl-l-methionine +val_WT_idx004350,val,O=C(CO)COP(=O)(O)O,MAPSRKFFVGGNWKMNGRKKNLGELITTLNAAKVPADTEVVCAPPTAYIDFARQKLDPKIAVAAQNCYKVTNGAFTGEISPGMIKDCGATWVVLGHSERRHVFGESDELIGQKVAHALSEGLGVIACIGEKLDEREAGITEKVVFEQTKVIADNVKDWSKVVLAYEPVWAIGTGKTATPQQAQEVHEKLRGWLKSNVSDAVAQSTRIIYGGSVTGATCKELASQPDVDGFLVGGASLKPEFVDIINAKQ,val_WT_idx004350,d-proline +val_WT_idx011092,val,OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,MLDDIRGFMNTFSETMFMDVINYSLTRDRYDSVFLQRQNYRDLGQLKEILTNDDGIKIKFDGYDLKIQGTADGTIKFTWTDGPEIPVTDPEFVKPRLDNGVYEFGDYRLLIEKDGFSIRDVEGTILHREFFPSFGENITHAFELNQGDIIAGLGEKAAPINMIGHVFRLWNHDANGSYGPDSDPLYVNVPIMLHGHAGRFILILYVNAGDATVDVGYSDEHRVSSSFKSKPLAYYVITGNLDTIYEKLSLITGKPQKPPYWAFEFQQSRYSYMDTKEVRDLVDGFASRGIPLGAVYLDIDYMDRFKMFTFDPQRFGDVKQLTEYMEQKGVKLITIMEPSIKMEHGFDLYEEGLKGGYFVKYPDGNVMYAPVWPEMAAFPDFTDEKAREWYASKYDFMRSMGVSGFWHDMNEPAIFVGWGDNTMPRSAVHRIGRHEEVHNLYGYYMDKAAYDHLSKVERPFILSRSGWAGISRYGWIWTGDTETSWKELKQNIITIMHMSMSGITLTGCDIGGFTGSPTPELFIRWLQASLFFPLYRVHSDKKSKRREPWAFGSHEKEIIEIIRLRHSFVPHIYSEAISSSITGLPLVRPVFWADPSRNDLMSVDDEYTFGGSILIAPIVEEHAVIRRIILPSGRWYNISDDRIVEGSLSINVDLSTVPIFVREGSAILRENDGIELHLYLANERRKSILYISDGNDDIKVEVEFDSKSVDINPQKVPKIKAIVMHGFREDELILNGEPIKTSDGIIRLK,val_WT_idx011092,d-glucose +val_MD_idx004413,val,CCCC(=O)C(=O)[O-],MTLEIFEYLEKYDYEQVVFCQDKESGLKAIIAIHDTTLGPALGGMRMWTYDSEEAAIEDALRLAKGMTYKNAAAGLNLGGAKTVIIGDPRKDKSEAMFRALGRYIQGLNGRYITAVDVGTTVDDMDIIHEETDFVTGISPSFGSSGNPSPVTAYGVYRGMKAAAKEAFGTDNLEGKVIAVQGVGNVAYHLCKHLHAEGAKLIVTDINKEAVQRAVEEFGASAVEPNEIYGVECDIYAPCALGATVNDETIPQLKAKVIAGSANNQLKEDRHGDIIHEMGIVYAPDYVINAGGVINVADELYGYNRERALKRVESIYDTIAKVIEISKRDGIATYVAADRLAEERIASLKNSRSTYLRNGHDIISRR,val_MD_idx004413,d-proline +val_MD_idx009087,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKTAHWADFYAEKIKKEKGPKNLYTVASGISPSGTVHIGNFREVISVDLVARALRDSGSKVRFIYSWDNYDVFRKVPKNMPEQELLTTYLRQAITRVPDTRSHKTSYARANEIEFEKYLPVVGINPEFIDQSKQYTSNAYASQIKFALDHKKELSEALNEYRTSKLEENWYPISVFCTKCNRDTTTVNNYDNHYSVEYSCECGNQESLDIRTTWAIKLPWRIDWPMRWKYEKVDFEPAGKDHHSSGGSFDTSKNIVKIFQGSPPVTFQYDFISIKGRGGKISSSSGDVISLKDVLEVYTPEVTRFLFAATKPNTEFSISFDLDVIKIYEDYDKFERIYYGVEDVKEEKKRAFKRIYELSQPYMPSKRIPYQVGFRHLSVISQIFENNINKILNYLKNVQEDQKDKLINKINCAINWIRDFAPEDFKFSLRSKFDNMEILEENSKKAINELLDFLKKNFEVATEQDIQNEIYKISRENNIEPALFFKQIYKILIDKEKGPKLAGFIKIIGIDRFEKITSKYV,val_MD_idx009087,ribose 5-phosphate +val_WT_idx010497,val,O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O,MRLPNLTLLVWAATSVGLVSALPQVSYKADATASAPTVKLHQGTVRGLADDNYGLEQFFGIPYAKPPVGSLRFAKPQPLGPASSHKTVIDATRFGDICMQTVAPSPLYNMSEDCLNLNVVRPKGTTAKDKLPVLVWIYGGAFRQGSTPIYNASELVQKSVEIGKPIVFVAISYRVGPFGFIGGSEIADSDSATSNAGLYDQRLGLKWIRHNIGKFGGDKNRVTLFGQSAGAMSIALQNFAYDGNNHGLWHAAIMNSGGIAPGPLLTPKHPTVEQSFKRLANGVGCTGGSLLRCLRKANASEVQTVASNLTAQAGGTFPIPGALAWLPLVDYELITNYPSVNLPQGKLADIPVIQGNALDEGTSFAQKQLNSSADFERWVRSAAVIHNTSYTEQALQKVFELYPDVPEQGSPFYNAETATSAATTSDLNSRQYPPLTSNQYKRSAAFFGDFTFQAQRRTYLKAATLGWKKNKAKVWSYEFQQNDKFANGTGSLLGPYHGADVKYYFIRPDGRQKDPVLADRMPRAYISFVYHHDPTVLGGFEWPPYGKGKKLLQMKGDNTTVIEDAYRKEAMDALTNRKAAKVFGF,val_WT_idx010497,nadh +val_WT_idx004447,val,O=C(O)C(CO)OP(=O)(O)O,MAAYRLVLVRHGESAWNLENRFCGWYDADLSPAGQQEARRGGEALRDAGYEFDICFTSVQKRAIRTLWNVLDAIDQMWLPVVRTWRLNERHYGALTGLNKAETAAKHGEAQVKIWRRSFDIPPPPMQSDHPFFSTISKDRRYADLTEDQLPTCESLKDTIARALPFWNEEIVPQIKEGKRVLIAAHGNSLRGIVKHLEGMSEEAIMELNLPTGIPIVYELDKNLKPIKPMQFLGDEETVRKAMEAVAAQGKVKK,val_WT_idx004447,d-phenylalanine +val_WT_idx013493,val,CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O,MVSAVLRTILVTGGAGYIGSHTVLQLLLQGFRVVVVDSLDNASEEAIRRVRQLANNTNLLEFRKVDLRDKAALEDIFSSQRFEAVIHFAGLKAVGESVEKPLLYYDNNLIGTITLLQVMAAHGCKKLVFSSSATVYGWPKEVPCTEEFPLSATNPYGRTKLVIEDICRDLQRSDPDWKIILLRYFNPVGAHPSGYIGEDPLGVPNNLMPYVQQVAVGRRPALTVYGTDYNTKDGTGVRDYIHVVDLADGHIAALRKLYEDSDRIGCEVYNLGTGKGTSVLEMVAAFEKACGKKIPLVYAGRRAGDAETVYAATAKAEKELKWKAKFGVEEMCRDLWNWASKNPYGYGSSDNGH,val_WT_idx013493,sisomycin +val_MD_idx006392,val,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MSGPRPVVLSGPSGAGKSTLLKRLLQEHSGIFGFSVSHTTRNPRPGEENGKDYYFVTREVMQRDIAAGDFIEHAEFSGNLYGTSKVAVQAVQAMNRICVLDVDLQGVRNIKATDLRPIYIFVQPPSLHVLEQRLRQRNTETEESLVKRLAAAQADMESSKEPGLFDVVIINDSLDQAYAELKEALSEEIKKAQRTGA,val_MD_idx006392,gdp-d-glucose +val_MD_idx006952,val,O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1,MKLLVVLSLVAVACNASIVRQQRRFPDDFLFGTATASYEIEGAWDEDGKGENIWDYMVHNTPEVIRDLSNGDIAADSYHNYKRDVEMMRELGLDAYRFSLSWARILPTGMANEVNPAGIAFYNNYIDEMLKYNITPLITLYHWDLPQKLQELGGFANPLISDWFEDYARVVFENFGDRVKMFITFNEPREICFEGYGSATKAPILNATAMGAYLCAKNLVTAHAKAYYLYDREFRPVQGGQCGITISVNWFGPATPTPEDEMAAELRRQGEWGIYAHPIFSAEGGFPKELSDKIAEKSAQQGYPWSRLPEFTEEEKAFVRGTSDLIGVNHYTAFLVSATERKGPYPVPSLLDDVDTGSWADDSWLKSASAWLTLAPNSIHTALTHLNNLYNKPVFYITENGWSTDESRENSLIDDDRIQYYRASMESLLNCLDDGINLKGYMAWSLMDNFAWMEGYIERFGLYEVDFSDPARTRTPRKAAFVYKHIIKHRVVDYEYEPETMVMTIDEGH,val_MD_idx006952,n-octyl-beta-d-glucoside +val_MD_idx008138,val,CC(O)(CC(=O)C(=O)[O-])C(=O)[O-],MNTLIGKTGIVVRNIQRAELDSIDALGRLGVATVHEAQNRKGLLSSKMRPIQQGTSLAGSAVTVLVAPGDAWMFHVAVEQCRPGDVLVVSPSSPCTDGYFGDLLATSLQARGVRALIVDAGVRDTQTLRDMGFAVWARAINAQGTVKETLGSVNLPVICGGQLINPGDIVVADDDGVVVVRRDECESTLVAAAERAGLEEEKRLRLAAGELGLDIYKMRERLEAKGLRYVDNIEDLEG,val_MD_idx008138,idp +val_MD_idx000982,val,N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21,MKQYQDLIKDIFENGYETDDRTGTGTIALFGSKLRWDLTKGFPAVTTKKLAWKACIAELIWFLSGSTNVNDLRLIQHDSLIQGKTVWDENYENQAKDLGYHSGELGPIYGKQWRDFGGVDQIIEVIDRIKKLPNDRRQIVSAWNPAELKYMALPPSHMFYQFNVRNGYLDLQWYQRSVDVFLGLPFNIASYATLVHIVAKMCNLIPGDLIFSGGNTHIYMNHVEQCKEILRREPKELCELVISGLPYKFRYLSTKEQLKYVLKLRPKDFVLNNYVSHPPIKGKMAV,val_MD_idx000982,menadione +val_MD_idx006413,val,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O,MSRSGTDPQQRQQASEADAAAATFRANYHQHIRYNPLQDEWVLVSAHRMKRPWQGQVEPQLLKTVPRHDPLNPLCPGAIRANGEVNPQYDSTFLFDNDFPALQPDAPSPGPSDHPLFQAKSARGVCKVMCFHPWSDVTLPLMSVPEIRAVVDAWASVTEELGAQYPWVQIFENKGAMMGCSNPHPHCQVWASSFLPDIAQREERSQQAYKSQHGEPLLMEYSRQELLRKERLVLTSEHWLVLVPFWATWPYQTLLLPRRHVRRLPELTPAERDDLASIMKKLLTKYDNLFETSFPYSMGWHGAPTGSEAGANWNHWQLHAHYYPPLLRSATVRKFMVGYEMLAQAQRDLTPEQAAERLRALPEVHYHLGQKDRETATIA,val_MD_idx006413,gtp +val_MD_idx003531,val,COc1ccccc1O,QLNATFYSGTCPNASAIVRSTIQQAFQSDTRIGASLIRLHFHDCFVDGCDASILLDDSGSIQSEKNAGPNANSARGFNVVDNIKTALENTCPGVVSCSDILALASEASVSLTGGPSWTVLLGRRDSLTANLAGANSAIPSPFEGLSNITSKFSAVGLNTNDLVALSGAHTFGRARCGVANNRLFNFSGTNGPDPTLNSTLLSSLQQLCPQNGSASTITNLDLSTPDAFDNNYFANLQSNNGLLQSDQELFSTLGSATIAVVTSFASNQTLFFQAFAQSMINMGNISPLTGSNGEIRLDCKKVDGS,val_MD_idx003531,3-hydroxyacetophenone +val_WT_idx009569,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MTESNEDLFGIASHFALEGAVTGIEPYGDGHINTTYLVTTDGPRYILQQMNTSIFPDTVNLMRNVELVTSTLKAQGKETLDIVPTTSGATWAEIDGGAWRVYKFIEHTVSYNLVPNPDVFREAGSAFGDFQNFLSEFDASQLTETIAHFHDTPHRFEDFKAALAADKLGRAAACQPEIDFYLSHADQYAVVMDGLRDGSIPLRVTHNDTKLNNILMDATTGKARAIIDLDTIMPGSMLFDFGDSIRFGASTALEDEKDLSKVHFSTELFRAYTEGFVGELRGSITAREAELLPFSGNLLTMECGMRFLADYLEGDIYFATKYPEHNLVRTRTQIKLVQEMEQKASETRAIVADIMEAAR,val_WT_idx009569,acetaldehyde +val_WT_idx002473,val,CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O,MAQEVIKIRGGRTLNGEVNISGAKNSAVAIIPATLLAQGHVKLEGLPQISDVKTLVSLLEDLNIKASLNGTELEVDTTEIQNAALPNNKVESLRASYYMMGAMLGRFKKCVIGLPGGCPLGPRPIDQHIKGFKALGAEIDESSTTSMKIEAKELKGAHIFLDMVSVGATINIMLAAVYATGQTVIENAAKEPEVVDVANFLTSMGANIKGAGTSTIKINGVKELHGSEYQVIPDRIEAGTYMCIAAACGENVILNNIVPKHVETLTAKFSELGVNVDVRDERIRINNNAPYQFVDIKTLVYPGFATDLQQPITPLLFMANGPSFVTDTIYPERFKHVEELKRMGANIEVDEGTATIKPSTLHGAEVYASDLRAGACLIIAGLIAEGVTTIYNVKHIYRGYTDIVEHLKALGADIWTETV,val_WT_idx002473,ammonium sulfate +val_WT_idx005483,val,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MIRGSTELVAIVGSPIAQVKSPQNFNTWFNHNNCNLAMLPIDLHEAALDSFADTLRGWQNLRGCVVTVPYKQALANRVDGLSERAAALGSINVIRRERDGRLLGDNVDGAGFLGAAHKHGFEPAGKRALVIGCGGVGSAIAYALAEAGIASITLCDPSTARMGAVCELLGNGFPGLTVSTQFSGLEDFDLVANASPVGMGTRAELPLSAALLATLQPDTLVADVVTSPEITPLLNRARQVGCRIQTGPEMAFAQLGHLGAFMGVTPLEI,val_WT_idx005483,l-glutamate +val_WT_idx001942,val,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MGDSHVDTSSTVSEAVAEEVSLFSMTDMILFSLIVGLLTYWFLFRKKKEEVPEFTKIQTLTSSVRESSFVEKMKKTGRNIIVFYGSQTGTAEEFANRLSKDAHRYGMRGMSADPEEYDLADLSSLPEIDNALVVFCMATYGEGDPTDNAQDFYDWLQETDVDLSGVKFAVFGLGNKTYEHFNAMGKYVDKRLEQLGAQRIFELGLGDDDGNLEEDFITWREQFWPAVCEHFGVEATGEESSIRQYELVVHTDIDAAKVYMGEMGRLKSYENQKPPFDAKNPFLAAVTTNRKLNQGTERHLMHLELDISDSKIRYESGDHVAVYPANDSALVNQLGKILGADLDVVMSLNNLDEESNKKHPFPCPTSYRTALTYYLDITNPPRTNVLYELAQYASEPSEQELLRKMASSSGEGKELYLSWVVEARRHILAILQDCPSLRPPIDHLCELLPRLQARYYSIASSSKVHPNSVHICAVVVEYETKAGRINKGVATNWLRAKEPAGENGGRALVPMFVRKSQFRLPFKATTPVIMVGPGTGVAPFIGFIQERAWLRQQGKEVGETLLYYGCRRSDEDYLYREELAQFHRDGALTQLNVAFSREQSHKVYVQHLLKQDREHLWKLIEGGAHIYVCGDARNMARDVQNTFYDIVAELGAMEHAQAVDYIKKLMTKGRYSLDVWS,val_WT_idx001942,nadp+ +val_WT_idx006595,val,NC(Cc1c[nH]c2ccc(F)cc12)C(=O)O,MAHAMENSWTISKEYHIDEEVGFALPNPQENLPDFYNDWMFIAKHLPDLIESGQLRERVEKLNMLSIDHLTDHKSQRLARLVLGCITMAYVWGKGHGDVRKVLPRNIAVPYCQLSKKLELPPILVYADCVLANWKKKDPNKPLTYENMDVLFSFRDGDCSKGFFLVSLLVEIAAASAIKVIPTVFKAMQMQERDTLLKALLEIASCLEKALQVFHQIHDHVNPKAFFSVLRIYLSGWKGNPQLSDGLVYEGFWEDPKEFAGGSAGQSSVFQCFDVLLGIQQTAGGGHAAQFLQDMRRYMPPAHRNFLCSLESNPSVREFVLSKGDAGLREAYDACVKALVSLRSYHLQIVTKYILIPASQQPKENKTSEDPSKLEAKGTGGTDLMNFLKTVRSTTEKSLLKEG,val_WT_idx006595,zn2+ +val_WT_idx009060,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MEFSSSAARRHRHHPKDKLLVIMGATGTGKSRLSVELATHFNGEIINSDKMQVYKGLDTTTNKIPLDDRLGVPHHLLGEVDSEAHGELTRSEFRSLAGKAVSEITARRKLPVLAGGSNSFIHALLVDRFDPEYDVFDERSDQPADSSKVLLRYNCCFLWVDVSLRVLEDYLLKRVDDMLNSGMFDELAEFYDPEEDHGPANWTGLRKAIGVPEFDRYFERCRPGEKGEWDRVRREAYEEAVREIKENTCQLAKRQIGKILRLKKLGWDLRRLDATEAFRAVMTSDSGKRCSEIWERQVLEPSVKIVKRFLDE,val_WT_idx009060,d-ribose 5-phosphate +val_WT_idx008057,val,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MINKTLLQKRFNVAAVSYDQYANVQKKMAHSLLSTLNRRYSTNSSIRILELGCGTGYVTEQLSNLFPKAQITAIDFAESMIAVAKTRQNVNNVTFYCEDIERLRLEETYDVIISNATFQWLNDLKQVITNLFRHLSIEGILLFSTFGQETFQELHASFQRAKEEKNIQNETSIGQRFYSKNQLRHICEIETGDVHVSETCYIERFTEVREFLHSIRKVGATNSNEESYCQSPSLFRAMLRIYERDFTGNEGIMATYHALFVHITKEGKR,val_WT_idx008057,pyruvate +val_MD_idx003776,val,N[C@@H](Cc1ccccc1)C(=O)O,MNDRADFVVPDITTRKNVGLSHDANDFTLPQPLDRYSAEDHATWATLYQRQCKLLPGRACDEFMEGLERLEVDADRVPDFNKLNQKLMAATGWKIVAVPGLIPDDVFFEHLANRRFPVTWWLREPHQLDYLQEPDVFHDLFGHVPLLINPVFADYLEAYGKGGVKAKALGALPMLARLYWYTVEFGLINTPAGMRIYGAGILSSKSESIYCLDSASPNRVGFDLMRIMNTRYRIDTFQKTYFVIDSFKQLFDATAPDAAPLYLQLADAQPWGAGDVAPDDLVLNAGDRQGWADTEDV,val_MD_idx003776,l-ascorbate +val_WT_idx013227,val,N[C@@H](Cc1ccccc1)C(=O)O,MAGVAQNGHQEMDFCVKVDPLNWEMAADSLKGSHLDEVKKMVAEFRKPVVKLGGETLTVAQVAAIAAKDNAKTVKVELSEGARAGVKASSDWVMDSMSKGTDSYGVTTGFGATSHRRTKNGGALQKELIRFLNAGVFGNGTESCHTLPQSGTRAAMLVRINTLLQGYSGIRFEILEAITKLLNHNVTPCLPLRGTITASGDLVPLSYIAGLLTGRPNSKAIGPNGETLNAEEAFRVAGVNSGFFELQPKEGLALVNGTAVGSGLASMVLFDANILAVFSEVLSAIFAEVMNGKPEFTDHLTHKLKHHPGQIEAAAIMEHILDGSSYVKAPQKLHETDPLQKPKQDRYALRTSPQWLGPQIEVIRSATKMIEREINSVNDNPLIDVSRNKALHGGNFQGTPIGVSMDNARLALASIGKLMFAQFSELVNDYYNNGLPSNLTAGRNPSLDYGFKGSEIAMASYCSELQFLANPVTNHVQSAEQHNQDVNSLGLISARKTAEAVDILKLMSSTYLVALCQAIDLRHLEENLRNAVKNTVSQVAKRTLTMGANGELHPSRFCEKDLLRVVDREYVFRYADDACSANYPLMQKLRQVLVDHALENGENEKNANSSIFQKILAFEGELKAVLPKEVESARISLENGNPAIANRIKECRSYPLYRFVREELGAELLTGEKVRSPGEECDKVFTAMCNGQIIDSLLECLKEWNGAPLPIC,val_WT_idx013227,d-glyceraldehyde 3-phosphate +val_MD_idx005537,val,Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O,MAALMTPGTGAPPAPGDFSGEGSQGLPDPSPEPKQLPELIRMKRDGGRLSEADIRGFVAAVVNGSAQGAQIGAMLMAIRLRGMDLEETSVLTQALAQSGQQLEWPEAWRQQLVDKHSTGGVGDKVSLVLAPALAACGCKVPMISGRGLGHTGGTLDKLESIPGFNVIQSPEQMQVLLDQAGCCIVGQSEQLVPADGILLAARDVTATVDSLPLITASILSKKLVEGLSALVVDVKFGGAAVFPNQEQARELAKTLVGVGASLGLRVAAALTAMDKPLGRCVGHALEVEEALLCMDGAGPPDLRDLVTTLGGALLWLSGHAGTQAQGAARVAAALDDGSALGRFERMLAAQGVDPGLARALCSGSPAERRQLLPRAREQEELLAPADGTVELVRALPLALVLHELGAGRSRAGEPLRLGVGAELLVDVGQRLRRGTPWLRVHRDGPALSGPQSRALQEALVLSDRAPFAAPSPFAELVLPPQQ,val_MD_idx005537,2-oxobutyrate +val_WT_idx008593,val,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MSQLKDTLFRKIEEQRPRVTRLLKEYGQVELDKVTIAQAIGGVRGVKCLVTDISYLDPEEGVRFRGKTIPETFAALPKVPGSEYPYVEGFWYFLLTGEVPTMEQTLEVVADFQARRPVPQYVFDALRAMPRDLHPMAMLSAAIVVMQGESIFAKRYNEGMGKGDLWDPMYEDSCNLLAKLPAIAAYIYRLKYKGDTPIPSDPELDFGGDFAHMMGIAPPYDDVARMYFILHSDHESGNVSAHTTRLVASALADAYYSLSAGVNGLSGPLHGLANQEVLRWIQSKMEKLGGKLPTEEELERYLWDTLNSGQVIPGYGHAVLRRTDPRFSAQMEFCEKYLPNDDLYRLVKMLYKVAPKVLQEHGKARNPWPNVDAQSGVIQWHYGITQYEYYTVLFAVGRALGVLANITWDRALGYPLERPKSITLDMMEKTAGIQ,val_WT_idx008593,l-arogenate +val_MD_idx004102,val,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MKQYQMYVGGEWIDASNGQTEPVVSPINEEVLAYIQDADASDAERVLAVATTAQKEWAKQPARQRAEVLRKFAQLIRDNKQYLAELLVKEQGKLLKVALGEVEATSTFIEYACDWARQMDGDIVKSDNANEQIMIHKIPRGVVVAITAWNFPLALAGRKIGPALVAGNSIVVKPTSETPLATLELGYLAEQAGIPAGVLNIVTGGGRTLGNELVGHRMTNMVSMTGSTPAGQSIIRASANNMAHVQLEAGGKAPFIVMEDADLEQAAAAALHSRFDNCGQVCTCNERMYVHGAVYDEFMRIFMGKVEAIKVGDPMDPASDMGPKVNANELAHMEELVAEAVDEGATVLFGGKKLEGPEFEKGFWFEPTVLTNVTQDMTIVHEESFGPILPVIKFDSFDEVIEYANDSDYGLAAMICTQNMHYINRLLTELESGEIYVNRGHGEQHQGFHNGYKLSGTGGEDGKYGFEQYLEKKTFYINYN,val_MD_idx004102,nad+ +val_WT_idx011037,val,O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)c(Cl)c1,MMMKQYLQYLAAALPLVGLAAGQRAGNETPENHPPLTWQRCTAPGNCQTVNAEVVIDANWRWLHDDNMQNCYDGNQWTNACSTATDCAEKCMIEGAGDYLGTYGASTSGDALTLKFVTKHEYGTNVGSRFYLMNGPDKYQMFNLMGNELAFDVDLSTVECGINSALYFVAMEEDGGMASYPSNQAGARYGTGYCDAQCARDLKFVGGKANIEGWKSSTSDPNAGVGPYGSCCAEIDVWESNAYAFAFTPHACTTNEYHVCETTNCGGTYSEDRFAGKCDANGCDYNPYRMGNPDFYGKGKTLDTSRKFTVVSRFEENKLSQYFIQDGRKIEIPPPTWEGMPNSSEITPELCSTMFDVFNDRNRFEEVGGFEQLNNALRVPMVLVMSIWDDHYANMLWLDSIYPPEKEGQPGAARGDCPTDSGVPAEVEAQFPDAQVVWSNIRFGPIGSTYDF,val_WT_idx011037,cholesterol +val_WT_idx013689,val,N[C@@H](Cc1ccc(Cl)cc1)C(=O)O,MSIVNESGSQPVVSRDETLSQIERTSFHISSGKDISLEEIARAARDHQPVTLHDEVVNRVTRSRSILESMVSDERVIYGVNTSMGGFVNYIVPIAKASELQNNLINAVATNVGKYFDDTTVRATMLARIVSLSRGNSAISIVNFKKLIEIYNQGIVPCIPEKGSLGTSGDLGPLAAIALVCTGQWKARYQGEQMSGAMALEKAGISPMELSFKEGLALINGTSAMVGLGVLLYDEVKRLFDTYLTVTSLSIEGLHGKTKPFEPAVHRMKPHQGQLEVATTIWETLADSSLAVNEHEVEKLIAEEMDGLVKASNHQIEDAYSIRCTPQILGPVADTLKNIKQTLTNELNSSNDNPLIDQTTEEVFHNGHFHGQYVSMAMDHLNIALVTMMNLANRRIDRFMDKSNSNGLPPFLCAENAGLRLGLMGGQFMTASITAESRASCMPMSIQSLSTTGDFQDIVSFGLVAARRVREQLKNLKYVFSFELLCACQAVDIRGTAGLSKRTRALYDKTRTLVPYLEEDKTISDYIESIAQTVLTKNSDI,val_WT_idx013689,sucrose +val_MD_idx006907,val,CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O,MEKNGNNRKLRVCVATCNRADYSKLAPIMFGIKTEPEFFELDVVVLGSHLIDDYGNTYRMIEQDDFDINTRLHTIVRGEDEAAMVESVGLALVKLPDVLNRLKPDIMIVHGARFDALALATSAALMNIRILHIEGGEVSGTIDDSIRHAITKLAHYHVCCTRSAEQHLISMCEDHDRILLAGCPSYDKLLSAKNKDYMSIIRMWLGDDVKSKDYIVALQHPVTTDIKHSIKMFELTLDALISFNKRTLVLFPNIDAGSKEMVRVMRKKGIEHHPNFRAVKHVPFDQFIQLVAHAGCMIGNSSCGVREVGAFGTPVINLGTRQIGRETGENVLHVRDADTQDKILQALHLQFGKQYPCSKIYGDGNAVPRILKFLKSIDLQEPLQKKFCFPPVKENISQDIDHILETLSALAVDLGGTNLRVAIVSMKGEIVKKYTQFNPKTYEERINLILQMCVEAAAEAVKLNCRILGVGISTGGRVNPREGIVLHSTKLIQEWNSVDLRTPLSDTLHLPVWVDNDGNCAALAERKFGQGKGLENFVTLITGTGIGGGIIHQHELIHGSSFCAAELGHLVVSLDGPDCSCGSHGCIEAYASGMALQREAKKLHDEDLLLVEGMSVPKDEAVGALHLIQAAKLGNAKAQSILRTAGTALGLGVVNILHTMNPSLVILSGVLASHYIHIVKDVIRQQALSSVQDVDVVVSDLVDPALLGAASMVLDYTTRRIY,val_MD_idx006907,nad+ +val_MD_idx000805,val,O=C(O)[C@H]1CCCN1,MKRHYEAVVIGGGIIGSAIAYYLAKENKNTALFESGTMGGRTTSAAAGMLGAHAECEERDAFFDFAMHSQRLYKGLGEELYALSGVDIRQHNGGMFKLAFSEEDVLQLRQMDDLDSVSWYSKEEVLEKEPYASGDIFGASFIQDDVHVEPYFVCKAYVKAAKMLGAEIFEHTPVLHVERDGEALFIKTPSGDVWANHVVVASGVWSGMFFKQLGLNNAFLPVKGECLSVWNDDIPLTKTLYHDNCYIVPRKSGRLVVGATMKPGDWSETPDLGGLESVMKKAKTMLPAIQNMKVDRFWAGLRPGTKDGKPYIGRHPEDSRILFAAGHFRNGILLAPATGALISDLIMNKEVNQDWLHAFRIDRKEAVQI,val_MD_idx000805,"5alpha-pregnane-3,20-dione" +val_MD_idx000323,val,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKESIAEKDADWRKATENGFKVGTYEELIPQADLVINLTPDKAHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG,val_MD_idx000323,nad+ +val_WT_idx009368,val,CC(C)CC(=O)C(=O)O,MELEKRLKEKLEAPTLDYEKYFSKKALGMKASEVRELLKLVESSDVISLAGGLPAPETFPVEIIAEITKEVLEKHAAQALQYGTTKGFTPLRLALAEWMRKRYDIPISKVDIMITSGSQQALDLIGRVFINPGDIVVVEAPTYLAALQAFKYYEPEFVQIPLDDEGMRVDLLEEKLQELEKEGKKVKLVYTIPTFQNPAGVTMSEKRRKRLLELASEYDFLIVEDNPYGELRYSGEPVKPIKAWDDEGRVMYLGTFSKILAPGFRIGWIAAEPHLIRKLEIAKQSVDLCTNPFSQVIAWKYVEGGHLDNHIPNIIEFYKPRRDAMLKALEEFMPEGVRWTKPEGGMFVWVTLPEGIDTKLMLEKAVAKGVAYVPGEAFFAHRDVKNTMRLNFTYVPEEKIREGIKRLAETIKEEMKK,val_WT_idx009368,coenzyme a +val_MD_idx000405,val,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEESEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDFYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGEFIQVGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPEYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTGAPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEEGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDRHK,val_MD_idx000405,16-hydroxyhexadecanoic acid +val_WT_idx011055,val,O=[N+]([O-])c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,MKISDGNWLIQPGLNLIHPLQVFEVEQQDNEMVVYAAPRDVRERTWQLDTPLFTLRFFSPQEGIVGVRIEHFQGALNNGPHYPLNILQDVKVTIENTERYAEFKSGNLSARVSKGEFWSLDFLRNGERITGSQVKNNGYVQDTNNQRNYMFERLDLGVGETVYGLGERFTALVRNGQTVETWNRDGGTSTEQAYKNIPFYMTNRGYGVLVNHPQCVSFEVGSEKVSKVQFSVESEYLEYFVIDGPTPKAVLDRYTRFTGRPALPPAWSFGLWLTTSFTTNYDEATVNSFIDGMAERNLPLHVFHFDCFWMKAFQWCDFEWDPLTFPDPEGMIRRLKAKGLKICVWINPYIGQKSPVFKELQEKGYLLKRPDGSLWQWDKWQPGLAIYDFTNPDACKWYADKLKGLVAMGVDCFKTDFGERIPTDVQWFDGSDPQKMHNHYAYIYNELVWNVLKDTVGEEEAVLFARSASVGAQKFPVHWGGDCYANYESMAESLRGGLSIGLSGFGFWSHDIGGFENTAPAHVYKRWCAFGLLSSHSRLHGSKSYRVPWAYDDESCDVVRFFTQLKCRMMPYLYREAARANARGTPMMRAMMMEFPDDPACDYLDRQYMLGDNVMVAPVFTEAGDVQFYLPEGRWTHLWHNDELDGSRWHKQQHGFLSLPVYVRDNTLLALGNNDQRPDYVWHEGTAFHLFNLQDGHEAVCEVPAADGSVIFTLKAARTGNTITVTGAGEAKNWTLCLRNVVKVNGLQDGSQAESEQGLVVKPQGNALTITL,val_WT_idx011055,4-methoxybenzyl alcohol +val_WT_idx007900,val,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MPRIDADLKLDFKDVLLRPKRSSLKSRAEVDLERTFTFRNSKQTYSGIPIIVANMDTVGTFEMAAVMSQHSMFTAIHKHYSLDDWKLFATNHPECLQNVAVSSGSGQNDLEKMTSILEAVPQVKFICLDVANGYSEHFVEFVKLVRAKFPEHTIMAGNVVTGEMVEELILSGADIIKVGVGPGSVCTTRTKTGVGYPQLSAVIECADSAHGLKGHIISDGGCTCPGDVAKAFGAGADFVMLGGMFSGHTECAGEVFERNGRKLKLFYGMSSDTAMNKHAGGVAEYRASEGKTVEVPYKGDVENTILDILGGLRSTCTYVGAAKLKELSRRATFIRVTQQHNTVFS,val_WT_idx007900,n-formimino-l-glutamate +val_WT_idx011621,val,CC(C)C(=O)N=c1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(O)n1,MQPNDITFFQRFQDDILAGRKTITIRDESESHFKTGDVLRVGRFEDDGYFCTIEVTATSTVTLDTLTEKHAEQENMTLTELKKVIADIYPGQTQFYVIEFKCL,val_WT_idx011621,salicylate +val_MD_idx005750,val,N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O,MTRKQATIAVRSGLNDDEQYGCVVPPIHLSSTYNFTGFNEPRAHDYSRRGNPTRDVVQRALAELEGGAGAVLTNTGMSAIHLVTTVFLKPGDLLVAPHDCFGGSYRLFDSLAKRGCYRVLFVDQGDEQALRAALAEKPKLVLVESPSNPLLRVVDIAKICHLAREVGAVSVVDNTFLSPALQNPLALGADLVLHSCTKYLNGHSDVVAGVVIAKDPDVVTELAWWANNIGVTGGAFDSYLLLRGLRTLVPRMELAQRNAQAIVKYLQTQPLVKKLYHPSLPENQGHEIAARQQKGFGAMLSFELDGDEQTLRRFLGGLSLFTLAESLGGVESLISHAATMTHAGMAPEARAAAGISETLLRISTGIEDGEDLIADLENGFRAANKG,val_MD_idx005750,atp +val_MD_idx009247,val,N[C@@H](CCC(=O)O)C(=O)O,MGLLTTGGQPLQWGTEENNRAKEYVSAHGIQQFLWVYNKQKELPDFPFLWGDEIEHQLVRLESRKVKLSLNAADVIKRLSQSSGESTAEWRPEYGSFMVESLPGKPYSSNVDSLCSVEVNMRRRYHMLDAAAGDNTFAVTLVTFPLMGVGGFTTSTETESPCSQSLFVPDACINDSHPAFKALTNNIRLRRGRKVCIQVPMFIDRYTMERTVDPRVNIDLHPRNVEIVCTFSGEKTSSKGKKFSCDTITPKRVPLENEAITNMTHLYTPVTHYYYAQYFQNLQAERVKQRYQACPCPVPSVNHPCIYMDCMAFGMGCNCLQLTMQLPNEAQARHIYDQLGILCPLFLALSSATPFQKGILCESDVRWLTITASVDDRKYEEVPHIIKSRYDSISVFVSSLTPNLEEFNDEVLRINDSYYNLLTREGVDSRLATHIAHLFIRDPLVIYDQMIDIDDHTHVDHFENIQSTNWQTVRLKLPVLDSTLGWRVEFRVMDVMPTPFENAAYSVFVVLLTRAIMRFGAVFYTKLSIVDENMGRAHNINPCQQHYIMRRDIFASKVTTDPSENCELTVGEVINGKPGEYYGLIPLVRRYLEEENIQSDVVEGYLNFISKRACGEIPTAAQYLRNFVKKHPDYREDSRLTEQIAHDVVNHVHQLACGGNASESMIGAYTLGSKRQREG,val_MD_idx009247,proline +val_MD_idx006949,val,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O,MAKIIFPEDFIWGAATSSYQIEGAFNEDGKGESIWDRFSHTPGKIENGDTGDIACDHYHLYREDIELMKEIGIRSYRFSTSWPRILPEGKGRVNQKGLDFYKRLVDNLLKANIRPMITLYHWDLPQALQDKGGWTNRDTAKYFAEYARLMFEEFNGLVDLWVTHNEPWVVAFEGHAFGNHAPGTKDFKTALQVAHHLLLSHGMAVDIFREEDLPGEIGITLNLTPAYPAGDSEKDVKAASLLDDYINAWFLSPVFKGSYPEELHHIYEQNLGAFTTQPGDMDIISRDIDFLGINYYSRMVVRHKPGDNLFNAEVVKMEDRPSTEMGWEIYPQGLYDILVRVNKEYTDKPLYITENGAAFDDKLTEEGKIHDEKRINYLGDHFKQAYKALKDGVPLRGYYVWSLMDNFEWAYGYSKRYGLIYVDYENGNRRFLKDSALWYREVIEKGQVEAN,val_MD_idx006949,cellobiose +val_MD_idx005999,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MRAHYSYLKGDNVAVAQCPASCGELIQGWILGSEKLVSCPVDWYSTVAVTAAPPLINERPLSRAMVERVLAHWQYPAHWSNEIRVDVRSSIPVAKGMASSTADIAATAVATAHHLGHSLDETTLAQLCVSIEPTDSTVFHQLTLFDHNNAATQIACEPPPPIDLLVLESPVTLRTQDYHRLPRQQKLIASSATLQQAWNLVQEACITQNPLRLGEAATLSAIASQTLLPKPGFTALLSLVEECDLYGLNVAHAGSVVGLMLDRKRHDIARLKGKLAEKKLTRHWPKQHLLKMVTGGVKLQ,val_MD_idx005999,glycerate 3-phosphate +val_MD_idx004553,val,CC(C)[C@@H](N)C(=O)O,MRVVVIGAGVIGLSTALCIHERYHSVLQPLDVKVYADRFTPFTTTDVAAGLWQPYTSEPSNPQEANWNQQTFNYLLSHIGSPNAANMGLTPVSGYNLFREAVPDPYWKDMVLGFRKLTPRELDMFPDYRYGWFNTSLILEGRKYLQWLTERLTERGVKFFLRKVESFEEVARGGADVIINCTGVWAGVLQPDPLLQPGRGQIIKVDAPWLKNFIITHDLDRGIGNSPYIIPGLQAVTLGGTFQVGNWNEINNIQDHNTIWEGCCRLEPTLKDAKIVGEYTGFRPVRPQVRLEREQLRFGSSNTEVIHNYGHGGYGLTIHWGCALEVAKLFGKVLEERNLLTMPPSHL,val_MD_idx004553,nadh +val_WT_idx004982,val,O=C1Nc2ccccc2C1=O,MSSGIHVALVTGGNKGIGLAIVRDLCRLFSGDVVLTARDVTRGQAAVQQLQAEGLSPRFHQLDIDDLQSIRALRDFLRKEYGGLDVLVNNAGIAFKVADPTPFHIQAEVTMKTNFFGTRDVCTELLPLIKPQGRVVNVSSIMSVRALKSCSPELQQKFRSETITEEELVGLMNKFVEDTKKGVHQKEGWPSSAYGVTKIGVTVLSRIHARKLSEQRKGDKILLNACCPGWVRTDMAGPKATKSPEEGAETPVYLALLPPDAEGPHGQFVSEKRVEQW,val_WT_idx004982,d-glucosamine 1-phosphate +val_MD_idx007432,val,CCN1CCN(C(O)=N[C@@H](C(O)=N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O,MRYFRLCIISLLATLPLAVHASPQPLEQIKLSESQLSGSVGMIEMDLASGRTLTAWRADERFPMMSTFKVVLCGAVLARVDAGDEQLERKIHYRQQDLVDYSPVSEKHLADGMTVGELCAAAITMSDNSAANLLLATVGGPAGLTAFLRQIGDNVTRLDRWATELNEALPGDARDTTTPASMAATLRKLLTSQRLSARSQRQLLQWMVDDRVAGPLIRSVLPAGWFIADKTGAGERGARGIVALLGPNNKAERIVVIYLRDTPASMAERNQQIAGIGAALIEHWQR,val_MD_idx007432,imipenem +val_MD_idx006901,val,CC(O)=N[C@H]1[C@H](Oc2ccc3c(C)cc(=O)oc3c2)O[C@H](CO)[C@@H](O)[C@@H]1O,MKRKMLKRLLTSAFACMFIANGLITTTVRAVGPKTGEENQVLVPNLNPTPENLEVVGDGFKITSSINLVGEEEADENAVNALREFLTANNIEINSENDPNSTTLIIGEVDDDIPELDEALNGTTAENLKEEGYALVSNDGKIAIEGKDGDGTFYGVQTFKQLVKESNIPEVNITDYPTVSARGIVEGFYGTPWTHQDRLDQIKFYGENKLNTYIYAPKDDPYHREKWREPYPESEMQRMQELINASAENKVDFVFGISPGIDIRFDGDAGEEDFNHLITKAESLYDMGVRSFAIYWDDIQDKSAAKHAQVLNRFNEEFVKAKGDVKPLITVPTEYDTGAMVSNGQPRAYTRIFAETVDPSIEVMWTGPGVVTNEIPLSDAQLISGIYNRNMAVWWAYPVTDYFKGKLALGPMHGLDKGLNQYVDFFTVNPMEHAELSKISIHTAADYSWNMDNYDYDKAWNRAIDMLYGDLAEDMKVFANHSTRMDNKTWAKSGREDAPELRAKMDELWNKLSSKEDASALIEELYGEFARMEEACNNLKANLPEVALEECSRQLDELITLAQGDKASLDMIVAQLNEDTEAYESAKEIAQNKLNTALSSFAVISEKVAQSFIQEALSFDLTLINPRTVKITASSEETSGENAPASFASDGDMNTFWHSKWSSPAHEGPHHLTLELDNVYEINKVKYAPRQDSKNGRITGYKVSVSLDGENFTEVKTGTLEDNAAIKFIEFDSVDAKYVRLDVTDSVSDQANGRGKFATAAEVNVHGKLKENAEVTGSVSLEALEEVQVGENLEVGVGIDELVNAEAFAYDFTLNYDENAFEYVEAISDDGVFVNAKKIEDGKVRVLVSSLTGEPLPAKEVLAKVVLRAEAKAEGSNLSVTNSSVGDGEGLVHEIAGTEKTVNIIEGTSPEIVVNPVRDFKASEINKKNVTVTWTEPETTEGLEGYILYKDGKKVAEIGKDETSYTFKKLNRHTIYNFKIAAKYSNGEVSSKESLTLRTAR,val_MD_idx006901,turanose +val_MD_idx001895,val,CCN1CCN(C(O)=N[C@@H](C(O)=N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O,MKFRHALSSAFVLLGCIAASAHAKTICTAIADAGTGKLLVQDGDCGRRASPASTFKIAISLMGYDAGFLRNEHDPVLPYRDSYIAWGGEAWKQPTDPTRWLKYSVVWYSQQVAHHLGAQRFAQYAKAFGYGNADVSGDPGQNNGLDRAWIGSSLQISPLEQLEFLGKMLNRKLPVSPTAVDMTERIVESTTLADGTVVHGKTGVSYPLLADGTRDWARGSGWFVGWIVRGKQTLVFARLTQDERKQPVSAGIRTREAFLRDLPRLLAAR,val_MD_idx001895,nadp+ +val_MD_idx000279,val,[Mg+2],MSTTATRGLSTKIKVKNPIVELDGDEMTRIIWKSIKDKLILPYLDIDLKYYDLGIEYRDQTNDQVTIDAAEAIKKYQVGVKCATITPDEARVKEFGLKKMWLSPNGTIRNILGGTVFREPIVIPAVPRLVPGWKEPIIIGAHAHGDQYKAQDAVIPGAGELTLNFKPANGGDEQVIKVYTYDAPGVAMAMYNTDESITGFAYSSFNLALQKKLPLYMSTKNTILKKYDGRFKDIFQEIYDKEYKDKFDAAGIWYEHRLIDDMVAQMIKSKGGFIMALKNYDGDVQSDIVAQGFGSLGLMTSVLVTPDGKTFESEAAHGTVTRHYRQHQQGKETSTNSIASIFAWTRGLIQRGILDETPEVTKFAEALEKATVDTVDKDGIMTKDLALAGGKTDRSSYVLTEEFIDAVANRLKKDLA,val_MD_idx000279,1-octanol +val_WT_idx008072,val,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MTSEVIEDEKQFYSKAKTYWKQIPPTVDGMLGGYGHISSIDINSSRKFLQRFLREGPNKTGTSCALDCGAGIGRITKRLLLPLFREVDMVDITEDFLVQAKTYLGEEGKRVRNYFCCGLQDFTPEPDSYDVIWIQWVIGHLTDQHLAEFLRRCKGSLRPNGIIVIKDNMAQEGVILDDVDSSVCRDLDVVRRIICSAGLSLLAEERQENLPDEIYHVYSFALR,val_WT_idx008072,l-ornithine +val_WT_idx004403,val,[Mn+2],MYEPKPEHRFTFGLWTVGNVGRDPFGDAVRERLDPVYVVHKLAELGAYGVNLHDEDLIPRGTPPQERDQIVRRFKKALDETGLKVPMVTANLFSDPAFKDGAFTSPDPWVRAYALRKSLETMDLGAELGAEIYVVWPGREGAEVEATGKARKVWDWVREALNFMAAYAEDQGYGYRFALEPKPNEPRGDIYFATVGSMLAFIHTLDRPERFGLNPEFAHETMAGLNFVHAVAQALDAGKLFHIDLNDQRMSRFDQDLRFGSENLKAAFFLVDLLESSGYQGPRHFDAHALRTEDEEGVWAFARGCMRTYLILKERAEAFREDPEVKELLAAYYQEDPAALALLGPYSREKAEALKRAELPLEAKRRRGYALERLDQLAVEYLLGVRG,val_WT_idx004403,d-alanine +val_WT_idx008073,val,CC(C)=CCC/C(C)=C(\C)COP(=O)(O)OP(=O)(O)O,MTTETTTATATAKIPAPATPYQEDIARYWNNEARPVNLRLGDVDGLYHHHYGIGPVDRAALGDPEHSEYEKKVIAELHRLESAQAEFLMDHLGQAGPDDTLVDAGCGRGGSMVMAHRRFGSRVEGVTLSAAQADFGNRRARELRIDDHVRSRVCNMLDTPFDKGAVTASWNNESTMYVDLHDLFSEHSRFLKVGGRYVTITGCWNPRYGQPSKWVSQINAHFECNIHSRREYLRAMADNRLVPHTIVDLTPDTLPYWELRATSSLVTGIEKAFIESYRDGSFQYVLIAADRV,val_WT_idx008073,l-ornithine +val_MD_idx000901,val,O=C1C=Cc2ccccc2C1=O,MATGQKLMRAVRVFEFGGPEVLKLRSDIAVPIPKDHQVLIKVHACGVNPVETYIRSGTASRKPLLPYTPGSDVAGVIEAVGDNASAFKKGDRVFTSSTISGGYAEYALAADHTVYKLPEKLDFKQGAAIGIPYFTAYRALIHSACVKAGESVLVHGASGGVGLAACQIARAYGLKILGTAGTEEGQKIVLQNGAHEVFNHREVNYIDKIKKYVGEKGIDIIIEMLANVNLSKDLSLLSHGGRVIVVGSRGTIEINPRDTMAKESSIIGVTLFSSTKEEFQQYAAALQAGMEIGWLKPVIGSQYPLEKVAEAHENIIHGSGATGKMILLL,val_MD_idx000901,nadph +val_WT_idx002385,val,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MSDTKRIVTEFVYCLLLRGGKMSPPVLYYLPPSPPCRSILLLAKMLDIDFELKIVNILEGEQLKPDFVAMNPQHCVPTMNDEGLVLWESRAILSYLVAAYGKSDQLYPTDIRVRALVDQRLQFDLGTLYMRLTDYYFPTMFIGAPLDEGKRAKLAEAVGWLNTILEGRQFSAADHFTIADLTLLVTVSQLEAFEFELRPYKHIRQWLDRCKDHMAPFDYEELNANKANMLADMFKAKMNQSAG,val_WT_idx002385,d-fructose +val_WT_idx011364,val,O=C(O)[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2C(=O)O)[C@H](O)[C@@H](O)[C@H]1O,MKIETRLPRRRFLELAAAGTGGLLLWPGRLLDGPEGWALVPEILAHIRPPVFPERDFVLTRYGAVGDGRTDCTDAFRQAIEACHRAGGGRVVVPRGTFLTGPIHLASNVNLHLDDGATVRFKQDPAAYLPVVFTRWEGVEGMNYSPFIYAFGQENVAITGSGVLDGQADENHWWPWKGRKEYGWREGMPTQDEARRRLFEMAEAGVPPEQRILGEGSYLRPNFIQFYRCRNVLIEGVTIVNSPMWEIHPVLCENVTVRGVTVRSHGPNNDGCNPESCRYVLIEDCLFDTGDDCIAIKSGRNADGRRVNVPSAYIVIRNCKMRDGHGGVVIGSEISGGAHHIYAERCEMSSPNLDRALRIKTNSVRGGLIEHIYMREVEVGQVADAVIRVNFYYEEGDAGPFDPIVRHIEVRNLTSRQSPYALYLRGYARSPIRDVRLIDCTFDGVEKNLTEHVDGLYLQNVRINGKRIDS,val_WT_idx011364,tert-butyl hydroperoxide +val_MD_idx008789,val,C[C@@H]1OC(O)[C@@H](O)[C@H](O)[C@@H]1O,MSRIFPMRIGEKRFIEDYPKVGIRPTIDGRYGGVRESLEEQTMNLAKAVAEFIENNVYLPNGERVKCVIPQRCIGGVAEARMADELFRKEGVGVSITVTPCWCYGAETMDMSLDIPKAVWGFNGTERPGAVYLAAVSAAHNQKGLPIFKIYGKDVQDKDDYNIPLDVKEKILKFVKSALAVAVMKNKSYLSIGSVSMGIAGSIVDPDFFEDYLGMRVEYVDMTEIIRRIERKIYDEEEFKRAMEWVRKYCKEGEDPNPPDKRVDEKKKQEVWEFVVKMTLIIRDLMVGNKKLEELGYPEESLGHNAIVAGFQGQRQWTDHFPNGDFTEAILNTSFDWNGLRQPYILATENDSLNGVVMLFGHLLTNTAQIFADVRTYWSPEAIYRVTGWKPEGLAQNGVIHLINSGPAALDGTGQQEIEGKPAIKPFWEISDEEVIKCLDATKFCYANLGYFRGGGFSTKFVTRGEMPVTISRLNIVKGLGPVLQIAEGYTVELPPHVHEVLDKRTDPTWPTTWFVPKLTGKGAFKSVYSVMENWGAAHCAITYGHVGDLFITLASILRIPVNMHNVEEERIFRPSAWSMFGTEELESADFRACMNFGPLYKKVAK,val_MD_idx008789,n(omega)-(l-arginino)succinate +val_WT_idx002458,val,O=C[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MKTSKTKTPKSVLIAGPCVIESLENLRSIATKLQPLANNERLDFYFKASFDKANRTSLESYRGPGLEKGLEMLQTIKEEFGYKILTDVHESYQASVAAKVADILQIPAFLCRQTDLIVEVSQTNAIVNIKKGQFMNPKDMQYSVLKALKTRDKSIQSPTYETALKNGVWLCERGSSFGYGNLVVDMRSLKIMREFAPVIFDATHSVQMPGGANGKSSGDSSFAPILARAAAAVGIDGLFAETHVDPKNALSDGANMLKPDELEQLVTDMLKIQNLF,val_WT_idx002458,nadph +val_WT_idx006768,val,O=C1CCCCC1,MGSIPEVLNVDALVVGAGVAGIYSTYRLSRAGLNVQCIDTAGDVGGTWYWNTYPGAMSDTETYLYRYSWDKEDLRSYPWSNHYVYQPEILQYLRHVVERHDLRKYIRFDTEMQKAVWDDQRSIWVISCSGDLVIHTRYLVNCLGLLSKPNYPDIKGISSFAGDLIHTAKWDHSVELQGKTVGIIGNGSTGVQVMTAIAPKVSRLVSFQRHPQYSVPSGQGPIATGYRDKINQNYDQIWKDVWASSTAFGVPETTRKTMEATPEERQQAFQEVWDQGNGFRFMFSAFGDLTTSLEANEEACKFLRGKIDEIVKDPRKAKALKPCDLYARRPLCDTGYYQIFNRDNVDIVDLRETAIERIAPEGIVTADGTLHRLDVLIFATGFDAIEGSYLRIQITGRDGKSIQKHWETGPTAYGAVACSGFPNMFLVSGPQGAFANFPVVIESEVDFITECILHSEKKESHRVEVSAKAEQQWSELCDQLVEGSLFKTTASWIFGSNVEGRKSSTKFYFGGLNRYREWTRKEAAAGFPGFS,val_WT_idx006768,glycol +val_WT_idx000167,val,CC(=O)C(C)=O,MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT,val_WT_idx000167,nad+ +val_WT_idx013467,val,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O,MDITRFKEDLKAHLEEKIIPFWQSLKDDEFGGYYGYMDFNLNIDRKAQKGCILNSRILWFFSACYNVLKSEKCKEMAFHAFEFLKNKFWDKEYEGLFWSVSHKGVPVDVTKHVYVQAFGIYGLSEYYEASGDEEALHMAKRLFEILETKCKRENGYTEQFERNWQEKENRFLSENGVIASKTMNTHLHVLESYTNLYRLLKLDDVYEALEWIVRLFVDKIYKKGTGHFKVFCDDNWNELIKAVSYGHDIEASWLLDQAAKYLKDEKLKEEVEKLALEVAQITLKEAFDGQSLINEMIEDRIDRSKIWWVEAETVVGFFNAYQKTKEEKYLDAAIKTWEFIKEHLVDRRKNSEWLWKVNEDLEAVNMPIVEQWKCPYHNGRMCLEIIKRVD,val_WT_idx013467,hexanoyl-coa +val_MD_idx007799,val,NCCC[C@H](N)C(=O)O,MKSMNIAASSELVSRLSSHRRVVALGDTDFTDVAAVVITAADSRSGILALLKRTGFHLPVFLYSEHAVELPAGVTAVINGNEQQWLELESAACQYEENLLPPFYDTLTQYVEMGNSTFACPGHQHGAFFKKHPAGRHFYDFFGENVFRADMCNADVKLGDLLVHVGSAKDAQKFAAKVFHADKTYFVLNGTSAANKVVTNALLTRGDLVLFDRNNHKSNHHGALIQAGATPVYLEASRNPFGFIGGIDAHCFNEEYLRQQIRDVAPEKADLPRPYRLAIIQLGTYDGTVYNARQVIDTVGHLCDYILFDSAWVGYEQFIPMMADSSPLLLELNENDPGIFVTQSVHKQQAGFSQTSQIHKKDNHIRGQARFCPHKRLNNAFMLHASTSPFYPLFAALDVNAKIHEGESGRRLWAECVEIGIEARKAILARCKLFRPFIPPVVDGKLWQDYPTSVLASDRRFFSFEPGAKWHGFEGYAADQYFVDPCKLLLTTPGIDAETGEYSDFGVPATILAHYLRENGIVPEKCDLNSILFLLTPAESHEKLAQLVAMLAQFEQHIEDDSPLVEVLPSVYNKYPVRYRDYTLRQLCQEMHDLYVSFDVKDLQKAMFRQQSFPSVVMNPQDAHSAYIRGDVELVRIRDAEGRIAAEGALPYPPGVLCVVPGEVWGGAVQRYFLALEEGVNLLPGFSPELQGVYSETDADGVKRLYGYVLK,val_MD_idx007799,cephalothin +val_WT_idx005481,val,O=C(O)C1(O)C[C@@H](O)C(O)[C@H](O)C1,MIRGSTELVAIVGSPIAQVKSPQNFNTWFNHNNCNLAMLPIDLHEAALDSFADTLRGWQNLRGCVVTVPYKQALANRVDGLSERAAALGSINVIRRERDGRLLGDNVDGAGFLGAAHKHGFEPAGKRALVIGCGGVGSAIAYALAEAGIASITLCDPSTARMGAVCELLGNGFPGLTVSTQFSGLEDFDLVANASPVGMGTRAELPLSAALLATLQPDTLVADVVTSPEITPLLNRARQVGCRIQTGPEMAFAQLGHLGAFMGVTPLEI,val_WT_idx005481,l-alanine +val_WT_idx010122,val,O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,MTNPSNSNLQALREELCTPGLDQGHLFEGWPETVDECNERQIALLTDLYMFSNMYPGGVAQYIRNGHELLARESEEVDFAALEMPPLIFEAPSLHRRTAERTALENAGTAMLCKTVFVLVAGGLGERLGYSSIKVSLPVETATNTTYLAYYLRWAQRVGGKEVPFVIMTSDDTHDRTLQLLRELQLEVPNLHVLKQGQVFCFADSAAHLALDETGKLLRKPHGHGDVHSLIYNATVKRDVVPDSGDGTATAQPLVNDWLAAGYESIVFIQDTNAGATITIPISLALSAEHSLDMNFTCIPRVPKEPIGLLCRTKKNSGDPWLVANVEYNVFAEVSRALNKDGGDEVSDPTGFSPFPGSVNTLVFKLSSYVDRLRESHGIVPEFINPKYSDETRRSFKKPARIESLMQDIALLFSEDDYRVGGTVFERFSYQPVKNSLEEAAGLVAQGNGAYCAATGEAAFYELQRRRLKAIGLPLFYSSQPEVTVAKDAFGVRLFPIIVLDTVCASSGSLDDLARVFPTPEKVHIDQHSTLIVEGRVIIESLELYGALTIRGPTDSMALPHVVRNAVVRNAGWSVHAILSLCAGRDSRLSEVDRIRGFVLKKTAMAVMDCNTKGESEAGAPSGAADPAKL,val_WT_idx010122,nadh +val_WT_idx002936,val,CCCCCCCCCCCCCCCC(=O)Oc1ccc2c(C)cc(=O)oc2c1,MSNDHLETTGSSDPNTNLLKYLPIVLNPDRTITRPIQIPSTAASPDPTSSSPVLTKDLALNPLHNTFVRLFLPRHALYNSAKLPLVVYFHGGGFILFSAASTIFHDFCCEMAVHAGVVIASVDYRLAPEHRLPAAYDDAMEALQWIKDSRDEWLTNFADFSNCFIMGESAGGNIAYHAGLRAAAVADELLPLKIKGLVLDEPGFGGSKRTGSELRLANDSRLPTFVLDLIWELSLPMGADRDHEYCNPTAESEPLYSFDKIRSLGWRVMVVGCHGDPMIDRQMELAERLEKKGVDVVAQFDVGGYHAVKLEDPEKAKQFFVILKKFVVDSCTTKL,val_WT_idx002936,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +val_WT_idx001832,val,O=O,MRVVVIGAGVIGLSTALCIHERYHSVLQPLDVKVYADRFTPFTTTDVAAGLWQPYTSEPSNPQEANWNQQTFNYLLSHIGSPNAANMGLTPVSGYNLFREAVPDPYWKDMVLGFRKLTPRELDMFPDYRYGWFNTSLILEGRKYLQWLTERLTERGVKFFLRKVESFEEVARGGADVIINCTGVWAGVLQPDPLLQPGRGQIIKVDAPWLKNFIITHDLERGIYNSPYIIPGLQAVTLGGTFQVGNWNEINNIQDHNTIWEGCCRLEPTLKDAKIVGEYTGFRPVRPQVRLEREQLRFGSSNTEVIHNYGHGGYGLTIHWGCALEVAKLFGKVLEERNLLTMPPSHL,val_WT_idx001832,3-(4-hydroxyphenyl)pyruvate +val_WT_idx002651,val,CC(C)(CO)[C@@H](O)C(O)=NCCC(=O)[O-],MPARQSFTDLKNLVLCDIGNTRIHFAQNYQLFSSAKEDLKRLGIQKEIFYISVNEENEKALLNCYPNAKNIAGFFHLETDYVGLGIDRQMACLAVNNGVVVDAGSAITIDLIKEGKHLGGCILPGLAQYIHAYKKSAKILEQPFKALDSLEVLPKSTRDAVNYGMVLSVIACIQHLAKNQKIYLCGGDAKYLSAFLPHSVCKERLVFDGMEIALKKAGILECK,val_WT_idx002651,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +val_MD_idx004596,val,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)CCC[C@@H](N)C(=O)O)[C@H]2SC1,MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYEQSWGAAEDVAQLVDEAFQRYHGAARESKL,val_MD_idx004596,nadh +val_WT_idx013821,val,O=C(O)/C=C/c1ccc(O)cc1,MLSVAEAQNSELSSHALPQTQASKETADHIFVSKLPSISIANHLPLHTYCFQNLSQFADRQCLISGNNGKSYSFADTHLICRKVAAGLTKLGISKGDVIMVLLQNCAEFVFSFIGASMIGAVTTTANPFCTSKEIFKQFNASRSRLIVTQSQYVDKLRDTGDDSVVFGEDFAVVTIDAPPEGCLDFSVLCEADEADAPDVEIDPNDAVALPFSSGTTGLPKGVILTHKSLITSIAQQVDGENPNLYLKPDDVVLCVLPLFHIYSLNSVLLCSLRAGAGVLLMQKFEIGSLLELIQKHRVSVAAVVPPLVLALAKNPLVDSFDLSSIRLVLSGAAPLGKELEAALLSRLPQAVFGQGYGMTEAGPVLSMSPLFAKQPLPTKSGSCGNVVRNAELKVIDPETGCSLPRTQPGEICIRGPQIMKGYLNDAEATARTIDVDGWLHTGDIGFVDEDDDIFIVDRVKELIKFKGFQVPPAELEALLISHSQISDAAVVPQKDEAAGEVPVAFVVPAAGCELTEEAVKEFISKQVVFYKRLHKVFFVHAIPKSPSGKILRKDLRAKLAAPSSTS,val_WT_idx013821,udp-alpha-d-galactopyranose +val_MD_idx001696,val,CC[N+](C)(CC)CCCn1c2cc(=N)ccc-2c2ccc([NH3+])cc2c1-c1ccccc1,MRPPQCLLHTPSLASPLLLLLLWLLGGGVGAEGREDAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPGGTGGNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDALSDTPEALINAGDFHGLQVLVGVVKDEGSYFLVYGAPGFSKDNESLISRAEFLAGVRVGVPQVSDLAAEAVVLHYTDWLHPEDPARLREALSDVVGDHNVVCPVAQLAGRLAAQGARVYAYVFEHRASTLSWPLWMGVPHGYEIEFIFGIPLDPSRNYTAEEKIFAQRLMRYWANFARTGDPNEPRDPKAPQWPPYTAGAQQYVSLDLRPLEVRRGLRAQACAFWNRFLPKLLSATDTLDEAERQWKAEFHRWSSYMVHWKNQFDHYSKQDRCSDL,val_MD_idx001696,3-bromopyruvate +val_WT_idx001907,val,O=C([O-])C1=NCCC1,MLVISANEQRNLVNMNEVIEYAALALKEFSAERTITPIRGSLPFANEQNTALIMPSVAEGLEALGVKIVTVVPQNKQIGKKTINGIVMLSDFQAGEPLALLEGSYLTMIRTGALSGVATKYLARHNAKTLCIIGTGEQAKGIAEAIFAVRDIEKVILYNRTEEKAYAFAQYIQEKFGKPAYVYKDPNEAVREADIIVTTTNATTPVFSEILQKGVHVNAVGSFRPSMQELPSHAIAKANKVVVESKEAALDETGDLQVPIKEGLFKANAIHAELGQIISGEKAGRENDEEITIFKSVGLAVVDIIVAKYLYERALEQGVGNKIEF,val_WT_idx001907,l-malate +val_WT_idx009571,val,CC(O)=N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O,MTESNEDLFGIASHFALEGAVTGIEPYGDGHINTTYLVTTDGPRYILQQMNTSIFPDTVNLMRNVELVTSTLKAQGKETLDIVPTTSGATWAEIDGGAWRVYKFIEHTVSYNLVPNPDVFREAGSAFGDFQNFLSEFDASQLTETIAHFHDTPHRFEDFKAALAADKLGRAAACQPEIDFYLSHADQYAVVMDGLRDGSIPLRVTHNDTKLNNILMDATTGKARAIIDLDTIMPGSMLFDFGDSIRFGASTALEDEKDLSKVHFSTELFRAYTEGFVGELRGSITAREAELLPFSGNLLTMECGMRFLADYLEGDIYFATKYPEHNLVRTRTQIKLVQEMEQKASETRAIVADIMEAAR,val_WT_idx009571,benzaldehyde +val_WT_idx013471,val,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O,MANLVDGGFDHGLREMWQAQFRDEVLGNILPFWANHTLDHEHGGFYGGLTNDLTIHNEFPRSAVLCGRILWTFACAYRMLGDPRDLAVAEYAYAYLKQAFWDQTYGGLYWSIDANGQPLADHKQTYAQSFAIYGLAEYVRATGDQSALELAQTLFHLIENHAFDAVYGGYIEGCDRVWQPLGDSRLSKLEPEARKTMNTMLHMMEAYANLLRVWDVADVRQQLASLIEACCEHIIDPVQGRFHLFFDDQWNHHEHGISYGHDIEGSWLLMEAAHVLGDEHLIAKAETLAIGMADAVYRNGRHADGSIIHERAPDGSINLERHWWPQAEAVVGFYNAYQATGKPEFAQAAYDSWNFIQRYFIDHDHGDWFKILDAQNQPLGAIPKVGPWECPYHHARVCFEMIERLAEHNVSVQMRG,val_WT_idx013471,decanoyl-coa +val_MD_idx006832,val,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,MNKIYCLAVLSLTLLSPLALANTATEFDGPYVITPISGQSTAYWICDNRLKTTSIEKLQVNRPEHCGDLPETKLSSEIKQIMPDTYLGIKKVVALSDVHGQYDVLLTLLKKQKIVDSDGNWAFGEGHMVMTGDIFDRGHQVNEVLWFMYQLDQQARDAGGMVHLLMGNHEQMVLGGDLRYVHQRYDIATTLINRPYNKLYGADTEIGQWLRSKNTIIKINDVLYMHGGISSEWISRELTLDKANALYRANVDASKKSLKADDLLNFLFFGNGPTWYRGYFSETFTEAELDTILQHFNVNHIVVGHTSQERVLGLFHNKVIAVDSSIKVGKSGELLLLENNRLIRGLYDGTRETLQENSLNQ,val_MD_idx006832,paraoxon +val_WT_idx003136,val,Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O,MMQVYHLSHIDLDGYACQLVSKQFFKNIQCYNANYGREVSARIYEILNAIAQSKESEFLILVSDLNLNLNEAEYLQDKIQEHRLQNKNIQIQLLDHHISGKEVAESFHWYFLDINRCATKIVYEFLKKHYAILEPKNTTWLEPLVEMVNSVDIWDTQGYGFELGKVCMRMINQSSELNRFMFDDENRNYKLKLLEEVKNYLFLENAPVAYDNDLFKLKKIALGGDPDAETMDNISSNAQTHLLSLKKHDCSVYYQDKKGFLSYSMGGISVLANLFLTQNPDFDFYMDVNAKGNVSLRANGNCDVCELSQMCFNGGGHRNASGGKIDGFRESFNYRDIKEQIEEIFNNA,val_WT_idx003136,h2o2 +val_WT_idx003512,val,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)CSc3ccncc3)[C@H]2SC1,MKKLIFLIVIALVLSACNSNSSHAKELNDLEKKYNAHIGVYALDTKSGKEVKFNSDKRFAYASTSKAINSAILLEQVPYNKLNKKVHINKDDIVAYSPILEKYVGKDITLKALIEASMTYSDNTANNKIIKEIGGIKKVKQRLKELGDKVTNPVRYEIELNYYSPKSKKDTSTPAAFGKTLNKLIANGKLSKENKKFLLDLMLNNKSGDTLIKDGVPKDYKVADKSGQAITYASRNDVAFVYPKGQSEPIVLVIFTNKDNKSDKPNDKLISETAKSVMKEF,val_WT_idx003512,nadh +val_WT_idx002891,val,O=P([O-])([O-])OP(=O)([O-])[O-],MAASVSRAICVQKPGSKCTRDREATSFARRSVAAPRPPHAKAAGVIRSDSGAGRGQHCSPLRAVVDAAPIQTTKKRVFHFGKGKSEGNKTMKELLGGKGANLAEMASIGLSVPPGFTVSTEACQQYQDAGCALPAGLWAEIVDGLQWVEEYMGATLGDPQRPLLLSVRSGAAVSMPGMMDTVLNLGLNDEVAAGLAAKSGERFAYDSFRRFLDMFGNVVMDIPRSLFEEKLEHMKESKGLKNDTDLTASDLKELVGQYKEVYLSAKGEPFPSDPKKQLELAVLAVFNSWESPRAKKYRSINQITGLRGTAVNVQCMVFGNMGNTSGTGVLFTRNPNTGEKKLYGEFLVNAQGEDVVAGIRTPEDLDAMKNLMPQAYDELVENCNILESHYKEMQDIEFTVQENRLWMLQCRTGKRTGKSAVKIAVDMVNEGLVEPRSAIKMVEPGHLDQLLHPQFENPSAYKDQVIATGLPASPGAAVGQVVFTAEDAEAWHSQGKAAILVRAETSPEDVGGMHAAVGILTERGGMTSHAAVVARWWGKCCVSGCSGIRVNDAEKLVTIGSHVLREGEWLSLNGSTGEVILGKQPLSPPALSGDLGTFMAWVDDVRKLKVLANADTPDDALTARNNGAQGIGLCRTEHMFFASDERIKAVRQMIMAPTLELRQQALDRLLTYQRSDFEGIFRAMDGLPVTIRLLDHPSYEFLPEGNIEDIVSELCAETGANQEDALARIEKLSEVNPMLGFRGCRLGISYPELTEMQARAIFEAAIAMTNQGVQVFPEIMVPLVGTPQELGHQVTLIRQVAEKVFANVGKTIGYKVGTMIEIPRAALVADEIAEQAEFFSFGTNDLTQMTFGYSRDDVGKFIPVHLAQGILQHDPFEVLDQRGVGELVKFATERGRKARPNLKVGICGEHGGEPSSVAFFAKAGLDFVSCSPFRVPIARLAAAQVLV,val_WT_idx002891,"2,6-dimethoxyphenol" +val_MD_idx005976,val,CC(O)=N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O,MATESPATRRVQVAEHPRLLKLKEMFNSKFGSIPKFYVRAPGRVNIIGEHIDYCGYSVLPMAVEQDVLIAVEPVKTYALQLANTNPLYPDFSTSANNIQIDKTKPLWHNYFLCGLKGIQEHFGLSNLTGMNCLVDGNIPPSSGLSSSSALVCCAGLVTLTVLGRNLSKVELAEICAKSERYIGTEGGGMDQSISFLAEEGTAKLIEFSPLRATDVKLPSGAVFVIANSCVEMNKAATSHFNIRVMECRLAAKLLAKYKSLQWDKVLRLEEVQAKLGISLEEMLLVTEDALHPEPYNPEEICRCLGISLEELRTQILSPNTQDVLIFKLYQRAKHVYSEAARVLQFKKICEEAPENMVQLLGELMNQSHMSCRDMYECSCPELDQLVDICRKFGAQGSRLTGAGWGGCTVSMVPADKLPSFLANVHKAYYQRSDGSLAPEKQSLRATKPGGGALVLLEA,val_MD_idx005976,atp +val_WT_idx000335,val,CC(=O)C(C)=O,MASKTYTLNTGAKIPAVGFGTFANEGAKGETYAAVTKALDVGYRHLDCAWFYHNEDEVGDAVRDFLARRPDVKREDLFICTKVWNHLHEPEDVKWSAKNSCENLKVDYIDLFLVHWPIAAEKNSDRSVKLGPDGKYVINQALTENPEPTWRAMEELVESGLVKAIGVSNWTIPGLKKLLQIAKIKPAVNQIEIHPFLPNEELVAFCFENGILPEAYSPLGSQNQVPSTGERVRDNPTLKAVAERSGYSLAQILLAWGLKRGYVVLPKSSTPSRIESNFNIPELSDEDFEAIQQVAKGRHTRFVNMKDTFGYNVWPEEE,val_WT_idx000335,nad+ +val_WT_idx000721,val,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MSNAEKALGVALIGTGFMGKCHAMAWRNVATAFGGLPPRLEVLADMPADKAHSLASSFGFARGTADWREAVNDPAVDVVSITTPNGLHREMAEAALAAGKHVWLEKPMALSVEDAQAMEAAARASDRRTIIGYNYTRSPAFRAAVDLIAEGAIGRPIHFRGMYDEDYMADPDLPWSWRLTRKDGGLGALGDLGCHLVSVMVSLMGPVARVYAQADTVITDRPHQGGTARVENEDQAQALIRFASGTSGEFSCSRVARGYRCRLAWEVQGTEGTLRFDQERMNELWLYQPGRPEIDGFRRILTGPAQPGFAAFCPGGGHNFGFNEQKVVEAEMLRQAIAGRGKAWPDFTDGLTIERVIHGMATSAQTGQPVNF,val_WT_idx000721,l-tagatose +val_WT_idx011752,val,CC(O)=N[C@H](Cc1ccccc1)C(=O)O,MNTLLRGGRVVDPKTGADRIADLLMSDGRIAAVGVDLIAPPGTAVVDVRGLIVGPGFVDLHSHVHSIAGQRLQAMDGVTTALDLEAGLMPVAEAMARAAADGRPLNYGFSASWAQARAFAHLDRVPVADFTASMDLLGNGEWQRSSSAPERTRWLGLLEGELAAGALGIGVLMGYAPRSDPDEYLALSRLAAAAHAPTFTHVRELIEADPATPIDGSEELVRAAAETGAAMHHCHVNSTSLRHIDRVLTLLDRSRAAGSRVTVEAYPYGAGSTAIGAFFLAPEKLRGLGITPSSLVLVDTGERIADEARLREVRAADPGATCIVTFLDEADPLDRAHLHRALAYPDSIVASDAMPVSWTSTTGTPTAYEQREWPLPPGGHTHPRTAGTFAKSLRLMVRESETWTWVEAFRRCSYLPARVLDEVSSAMRGKGHLAVGADADVVVIDPVTITDRATYADPTRPSQGVRQLYVHGIPVVHAGEIVTDAFPGRAIRGDA,val_WT_idx011752,"methyl (2e,6e)-farnesoate" +val_MD_idx006125,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MAALRQPQVAELLAEARRAFREEFGAEPELAVSAPGRVNLIGEHTDYNQGLVLPMALELVTVLVGSPRKDGLVSLLTTSEGADEPQRLQFPLPTAQRSLEPGTPRWANYVKGVIQYYPAAPLPGFSAVVVSSVPLGGGLSSSASLEVATYTFLQQLCPDSGTIAARAQVCQQAEHSFAGVPCGIMDQFISLMGQKGHALLIDCRSLETSLVPLSDPKLAVLITNSNVRHSLASSEYPVRRRQCEEVARALGKESLREVQLEELEAARELVSKEGFRRARHVVGEIRRTAQAAAALRRGDYRAFGRLMVESHRSLRDDYEVSCPELDQLVEAALSVPGVYGSRMTGGGFGGCTVTLLEASAAPHAMQHIQEHYSGTATFWLSQAADGAKVLCL,val_MD_idx006125,glycerate 3-phosphate +val_WT_idx005154,val,C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY,val_WT_idx005154,udpglucuronate +val_WT_idx012985,val,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)C[C@@](C)(O)CC(=O)O,MSFVKYLRRDNLLQLAGKPSLSRNYILQTCRTLIIETSPPEFVKLNRLSGSDSGIIEVNLDRPVTKNAINKEMLKSLQNAFESIHQDNSARVVMIRSLVPGVFCAGADLKERRTMSPSEVHTYVNSLRYMFSFIEALSIPTIAAIEGAALGGGLEMALACDLRICGENAVFGLPETGLAIIPGAGGTQRLSRLVGRSVSKELIFTGRKIDAIEAANKGLVNICVTAGEAHEKAIEMAQQINEKGPLAIKMAKKAIDEGIETNMASGLEVEEMCYQKLLNTQDRLEGLAAFAEKRKPLYTGN,val_WT_idx012985,5'-adenylyl sulfate +val_WT_idx013118,val,CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O,MDSSSIVSSIESLVNEIKKDMFSNQEFNTFVTPISAYDTAWLAMISYNNQEKATNDHSFSGPMFESCLNWILNNQNEQGFWGESNGENLPTIYALPTTLACMIALKKWDVGETNIKKGLKFIHANTEILLKENSQQFPRWFTIVFPAMVQLAKSVGLEIIFVNGSERLLSDVVMKRRVILESEKLMDVTAGHDQPLLAYLESLPNYFVDQKDQILKHLSEDGSLFQSPSATAQAFMSTGNQKCLEYLMSIVHKCPNGVPSRFPVDEELINLCMIDHIQRMGLANHFNKEIEQILGQVYKNQMNNQNEYLSEISTLPERLYKDSLAFRLLRLQGYKINQGSFCWFVHQPQIRAYIEKNQERFTYVMYNVYRATDLMFNGESEMEKVRSFARNFLESSMELVSNEDNLLLLPSLQKVIEHELNVPWVARLEHLDHRLWIELSQSLPLSIGKSADYWLSCLHNDKLVKLAVQNYEYRQSVYRTELEELKRWSKEKDLVDIGFGREKTTYSYFASAASSSSFLPFDSFLRLVVAKCSIVITVADDFYDEEASLNDLKILTDAVQRWDGSNLDGPSKIIFDALDDLVCDVAKLYHLRHAIDITSELRRQWQETFLAWMMESTWSNNVAMPSRNEYLEIGMISIGAHILVLHAASLENPSLPREKLKPIDGQYENITKLLMVTTRLLNDIQSYQKECEVGKMNYTLLHMNENPGAQLDDSIEYVKEILANKKKEFLENVLMDGFNDMPKTCKLLHLSCLNVFHMFFNSCNLFDTKAAILEDIMRAIYIPLQEQTSIPSLKTSPILTPQEKKKKKEKKIENIPTKVSACLNGKNFKHQVGIGISFVGSKAPKNHPFGWNTKGFASHKLSSCFM,val_WT_idx013118,s-adenosyl-l-methionine +val_WT_idx003237,val,O=C[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO,MGCAPAAHYLPGGGWRRLLVVVVALVVLDRAGARVRAADDDTGGLSRAAFPKGFVFGTATSAFQVEGMAASGGRGPSIWDPFVHTPGNIAGNGNADVTTDEYHRYKEDVDLLKSLNFDAYRFSISWSRIFPDGEGKVNTEGVAYYNNLIDYVIKQGLIPYVNLNHYDLPLALQKKYEGWLSPKIVGVFSDYAEFCFKTYGDRVKNWFTFNEPRIVAALGHDTGTDPPNRCTKCAAGGNSATEPYIVAHNIILSHATAVDRYRNKFQASQKGKIGIVLDFNWYEPLTNSTEDQAAAQRARDFHVGWFLDPLINGQYPKNMRDIVKERLPTFTPEQAKLVKGSADYFGINQYTANYMADQPAPQQAATSYSSDWHVSFIFQRNGVPIGQQANSNWLYIVPTGMYGAVNYIKEKYNNPTIIISENGMDQSGNLTREEFLHDTERIEFYKNYLTELKKAIDDGANVVAYFAWSLLDNFEWLSGYTSKFGIVYVDFTTLKRYPKDSANWFKNMLQASGPGSKSGSGTSDSQVGSATSASHPVGSAISSSHRLLLPLLVSLHFLFPSFFMFLSL,val_WT_idx003237,naphthalene +val_WT_idx013298,val,N[C@H](CS)C(=O)O,MVLTRFPRVALTDGPTPIRSLDRLSTHLGPELNGVRLFVKRDDIGPVGLGGNKLRKLEFLLGQALAERADTVITVGALQSNHARLTAASAARMGLACELFLTRSVPREDADYTANGNRLLQDLFGAHVHLLPGEADSLAQAEARAEELRAEGRRVHVFPSGGSSPLGCLGYAACAAEILEQAANLGLAFARIVVPNGSSGTHAGLAAGLAAAGRDPHLAQSYTVLAPEPEAAAATLARARDTLALIDGSQTLADDAILVDGAHRGPGYGIPTEGMREAVRLMARTEGLLLDPVYSGKAFAGLLHDVRAGRYERGAAVLFVMTGGVPGLFAYRSEF,val_WT_idx013298,l-methionine sulfone +val_WT_idx004439,val,CC/C=C\CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MAEYLRLPHSLAMIRLCNPPVNAVSPTVIREVRNGLQKAGSDHTVKAIVICGANGNFCAGADIHGFSAFTPGLALGSLVDEIQRYQKPVLAAIQGVALGGGLELALGCHYRIANAKARVGLPEVTLGILPGARGTQLLPRVVGVPVALDLITSGKYLSADEALRLGILDAVVKSDPVEEAIKFAQKIIDKPIEPRRIFNKPVPSLPNMDSVFAEAIAKVRKQYPGVLAPETCVRSIQASVKHPYEVGIKEEEKLFMYLRASGQAKALQYAFFAEKSANKWSTPSGASWKTASAQPVSSVGVLGLGTMGRGIAISFARVGISVVAVESDPKQLDAAKKIITFTLEKEASRAHQNGQASAKPKLRFSSSTKELSTVDLVVEAVFEDMNLKKKVFAELSALCKPGAFLCTNTSALNVDDIASSTDRPQLVIGTHFFSPAHVMRLLEVIPSRYSSPTTIATVMSLSKKIGKIGVVVGNCYGFVGNRMLAPYYNQGFFLLEEGSKPEDVDGVLEEFGFKMGPFRVSDLAGLDVGWKIRKGQGLTGPSLPPGTPVRKRGNSRYSPLGDMLCEAGRFGQKTGKGWYQYDKPLGRIHKPDPWLSTFLSQYREVHHIEQRTISKEEILERCLYSLINEAFRILEEGMAARPEHIDVIYLHGYGWPRHKGGPMFYAASVGLPTVLEKLQKYYRQNPDIPQLEPSDYLRRLVAQGSPPLKEWQSLAGPHGSKL,val_WT_idx004439,d-alanine +val_WT_idx000527,val,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MDSISLRVALNDGNFIPVLGFGTTVPEKVAKDEVIKATKIAIDNGFRHFDSAYLYEVEEEVGQAIRSKIEDGTVKREDIFYTSKLWSTFHRPELVRTCLEKTLKSTQLDYVDLYIIHFPMALQPGDIFFPRDEHGKLLFETVDICDTWEAMEKCKDAGLAKSIGVSNFNCRQLERILNKPGLKYKPVCNQVECHLYLNQSKMLDYCKSKDIILVSYCTLGSSRDKTWVDQKSPVLLDDPVLCAIAKKYKQTPALVALRYQLQRGVVPLIRSFNAKRIKELTQVFEFQLASEDMKALDGLNRNFRYNNAKYFDDHPNHPFTDE,val_WT_idx000527,amp +val_WT_idx005870,val,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O,MSSKQQFVALSDGHFIPALGFGTYKPNEVPKSKSVEATKLAIGVGYRHIDTAYVYHVEEEIGQAIQSKIKAGDVKREDMFITTKLWCTCFRPELVRPSLEKSLKNLQLDYVDLYIMHFPVPMKSGNNDFPADGQGKLLLDTVDFCATWEALETCKDAGLVKSIGVSNFNHRQLERILNKPGLKYKPVCNQVECHIYNNQSKLLDYCKSKDIVLVAFGALGTQRYKECVDQNSPVLLNDPVLCDVAKKNKRSPALIALRYLVQRGVVPLAQSFKENEMKENLQVFEFQLSSEDMKTLEGLNKNFRYLPVKCFADHPEYPYSEEY,val_WT_idx005870,diphosphate +val_WT_idx004990,val,CC1=CC(=O)C=CC1=O,MGELRVRSVLVTGANRGIGLGFVQHLLALSNPPEWVFATCRDPKGQRAQELQKLASKHPNLVIVPLEVTDPASIKAAAASVGERLKGSGLNLLINNAGIARANTIDNETLKDMSEVYTTNTIAPLLLSQAFLPMLKKAAQENPGSGLSCSKAAIINISSTAGSIQDLYLWQYGQALSYRCSKAALNMLTRCQSMGYREHGIFCVALHPGWVKTDMGGTLEDKSRVTVDESVGGMLKVLSNLSEKDSGAFLNWEGKVMAW,val_WT_idx004990,acetyl-coa +val_WT_idx010644,val,CC1(C)[C@H](C(=O)O[C@H](C#N)c2cccc(Oc3ccccc3)c2)[C@@H]1C=C(Br)Br,MTVTDIILIHGALNRGACYDAVVPLLEARGYRVHAPDLTGHTPGDGGHLSVVDMEHYTRPVADILARAEGQSILLGHSLGGASISWLAQHHPDKVAGLIYLTAVLTAPGITPETFVLPGEPNRGTPHALDLIQPVDEGRGLQADFSRLERLREVFMGDYPGEGMPPAEQFIQTQSTVPFGTPNPMEGRALEIPRLYIEALDDVVIPIAVQRQMQKEFPGPVAVVSLPASHAPYYSMPERLAEAIADFADAPAEYRQTATKAGPDRPAGADGGRADRADLP,val_WT_idx010644,nadp+ +val_MD_idx007793,val,NCCC[C@H](N)C(=O)O,MKSMNIAASSELVSRLSSHRRVVALGDTDFTDVAAVVITAADSRSGILALLKRTGFHLPVFLYSEHAVELPAGVTAVINGNEQQWLELESAACQYEENLLPPFYDTLTQYVEMGNSTFACPGHQHGAFFKKHPAGRHFYDFFGENVFRADMCNADVKLGDLLIHAGSAKDAQKFAAKVFHADKTYFVLNGTSAANKVVTNALLTRGDLVLFDRNNHKSNHHGALIQAGATPVYLEASRNPFGFIGGIDAHCFNEEYLRQQIRDVAPEKADLPRPYRLAIIQLGTYDGTVYNARQVIDTVGHLCDYILFDSAWVGYEQFIPMMADSSPLLLELNENDPGIFVTQSVHKQQAGFSQTSQIHKKDNHIRGQARFCPHKRLNNAFMLHASTSPFYPLFAALDVNAKIHEGESGRRLWAECVEIGIEARKAILARCKLFRPFIPPVVDGKLWQDYPTSVLASDRRFFSFEPGAKWHGFEGYAADQYFVDPCKLLLTTPGIDAETGEYSDFGVPATILAHYLRENGIVPEKCDLNSILFLLTPAESHEKLAQLVAMLAQFEQHIEDDSPLVEVLPSVYNKYPVRYRDYTLRQLCQEMHDLYVSFDVKDLQKAMFRQQSFPSVVMNPQDAHSAYIRGDVELVRIRDAEGRIAAEGALPYPPGVLCVVPGEVWGGAVQRYFLALEEGVNLLPGFSPELQGVYSETDADGVKRLYGYVLK,val_MD_idx007793,cefepime +val_WT_idx000972,val,O=C1C=CC(=O)C=C1,MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ,val_WT_idx000972,menadione +val_WT_idx008942,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MNPAAEAEFNILLATDSYKVTHYKQYPPNTSKVYSYFECREKKTENSKLRKVKYEETVFYGLQYILNKYLKGKVVTKEKIQEAKDVYKEHFQDDVFNEKGWNYILEKYDGHLPIEIKAVPEGFVIPRGNVLFTVENTDPECYWLTNWIETILVQSWYPITVATNSREQKKILAKYLLETSGNLDGLEYKLHDFGYRGVSSQETAGIGASAHLVNFKGTDTVAGLALIKKYYGTKDPVPGYSVPAAEHSTITAWGKDHEKDAFEHIVTQFSSVPVSVVSDSYDIYNACEKIWGEDLRHLIVSRSTQAPLIIRPDSGNPLDTVLKVLEILGKKFPVTENSKGYKLLPPYLRVIQGDGVDINTLQEIVEGMKQKMWSIENIAFGSGGGLLQKLTRDLLNCSFKCSYVVTNGLGINVFKDPVADPNKRSKKGRLSLHRTPAGNFVTLEEGKGDLEEYGQDLLHTVFKNGKVTKSYSFDEIRKNAQLNIELEAAHH,val_WT_idx008942,udp-n-acetyl-d-glucosamine +val_WT_idx012279,val,Cc1cccc(C#N)c1,MVEYTNTFKVAAVQAQPVWFDAAKTVDKTVSIIAEAARNGCELVAFPEVFIPGYPYHIWVDSPLAGMAKFAVRYHENSLTMDSPHVQRLLDAARDHNIAVVVGISERDGGSLYMTQLVIDADGQLVARRRKLKPTHVERSVYGEGNGSDISVYDMPFARLGALNCWEHFQTLTKYAMYSMHEQVHVASWPGMSLYQPEVPAFGVDAQLTATRMYALEGQTFVVCTTQVVTPEAHEFFCDNDEQRKLIGRGGGFARIIGPDGRDLATPLAEDEEGILYADIDLSAITLAKQAADPVGHYSRPDVLSLNFNQRHTTPVNTAISTIHATHTLVPQSGALDGVRELNGADEQRALPSTHSDETDRATASI,val_WT_idx012279,d-glyceraldehyde-3-phosphate +val_MD_idx007517,val,N=c1nc(O)[nH]c(O)n1,MSKDFDLIIRNAYLSEKDSVYDIGIVGDRIIKIEAKIEGTVKDEIDAKGNLVSPGFVDAHTHMDKSFTSTGERLPKFWSRPYTRDAAIEDGLKYYKNATHEEIKRHVIEHAHMQVLHGTLYTRTHVDVDSVAKTKAVEAVLEAKEELKDLIDIQVVAFARSGFFVDLESESLIRKSLDMGCDLVGGVDPATRENNVEGSLDLCFKLAKEYDVDIDYHIHDIGTVGVYSINRLAQKTIENGYKGRVTTSHAWCFADAPSEWLDEAIPLYKDSGMKFVTCFSSTPPTMPVIKLLEAGINLGCASDNIRDFWVPFGNGDMVQGALIETQRLELKTNRDLGLIWKMITSEGARVLGIEKNYGIEVGKKADLVVLNSLSPQWAIIDQAKRLCVIKNGRIIVKDEVIVA,val_MD_idx007517,cephalothin +val_MD_idx002902,val,C/C1=C\CC(C)(C)/C=C/C(O)/C(C)=C/CC1,MRLEGKVALVTGGASGIGESIARLFIEHGAKICIVDVQDELGQQVSQRLGGDPHACYFHCDVTVEDDVRRAVDFTAEKYGTIDIMVNNAGITGDKVIDIRDADFNEFKKVFDINVNGVFLGMKHAARIMIPKMKGSIVSLAAVSSVIAGAGPHGYTGAKHAVVGLTKSVAAELGRHGIRVNCVSPYAVPTRLSMPYLPESEMQEDALRGFLTFVRSNANLKGVDLMPNDVAEAVLYLATEESKYVSGLNLVIDGGFSIANHTLQVFE,val_MD_idx002902,"2,6-dimethoxyphenol" +val_WT_idx009649,val,Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)nc1O,MSCINLPTVLPGSPSKTRGQIQVILGPMFSGKSTELMRRVRRFQIAQYKCLVIKYAKDTRYSSSFCTHDRNTMEALPACLLRDVAQEALGVAVIGIDEGQFFPDIVEFCEAMANAGKTVIVAALDGTFQRKPFGAILNLVPLAESVVKLTAVCMECFREAAYTKRLGTEKEVEVIGGADKYHSVCRLCYFKKASGQPAGPDNKENCPVPGKPGEAVAARKLFAPQQILQCSPAN,val_WT_idx009649,l-threonine +val_WT_idx001910,val,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MLVISANEQRKLVNMNEVIAYAALALQEFSAERTITPIRTSLPFANEQNTALIMPSVAEGLEALGLKVVTVVPENKKIGKKTINGIVMLSDFQTGEPLALLEGSYLTMIRTGALSGVATKHLARHNAKTLCIIGTGEQAKGIAEAVFAVRDIEKVMLYNRTEEKAYAFAQYIQEKFGKPAYVYANANEAISEADIIVTTTNASTPVFSEKLQKGVHINAVGSFRPNMQELPSHAIANANKVVVESKEAALEETGDLQVPVREGLFEASDIHAELGQIISGEKAGRESDEEITVFKSVGLAVVDIIVAKYLYEKAVERGVGERIEF,val_WT_idx001910,fumarate +val_WT_idx005275,val,C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12,MDPKHQRVTLNDGHSIPVLGFGTYAPDEVPKSEAGEAAKIAIDVGFRHIDTAHAYQNEEEVGLAIRSKIADGTVKREDVFCTTKLWCTFFRPELVRKGLEQSLRKLQLDYVDLYLMHYPIAMKPGEEMFPTDEHGKTISDTVDICATWEAMEKCKDAGLAKSIGVSNFNHKQLEKILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSKDIVLVAYSALGSSRDPKWVDQSSPVLLEDPVIGALAKKHKQSPALIALRYQLQRGVVVLAKSFIEREIKENIKVFGFQLSSEDMKALDGLNQNLRYCPAHFYIGHPHYPFSDEY,val_WT_idx005275,utp +val_WT_idx005488,val,O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1,MIRGSTELVAIVGSPIAQVKSPQNFNTWFNHNNCNLAMLPIDLHEAALDSFADTLRGWQNLRGCVVTVPYKQALANRVDGLSERAAALGSINVIRRERDGRLLGDNVDGAGFLGAAHKHGFEPAGKRALVIGCGGVGSAIAYALAEAGIASITLCDPSTARMGAVCELLGNGFPGLTVSTQFSGLEDFDLVANASPVGMGTRAELPLSAALLATLQPDTLVADVVTSPEITPLLNRARQVGCRIQTGPEMAFAQLGHLGAFMGVTPLEI,val_WT_idx005488,l-glutamate +val_WT_idx008661,val,O=c1nc(O)ccn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val_WT_idx008661,l-phenylalanine +val_MD_idx008061,val,N#CC(O)c1ccccc1,MAFAHFVLIHTICHGAWIWHKLKPLLEALGHKVTALDLAASGVDPRQIEEIGSFDEYSEPLLTFLEALPPGEKVILVGESCGGLNIAIAADKYCEKIAAAVFHNSVLPDTEHCPSYVVDKYMEVTPDWKDTTYFTYTKDGKEITGMKLGFTLLRENLYTLCGPEEYELAKMLTRKGSLFQNILAKRPFFTKEGYGSIKKIYVWTDQDEIFLPEFQLWQIENYKPDKVYKVEGGDHKLQLTKTKEIAEILQEVADTYN,val_MD_idx008061,l-aspartate +val_WT_idx002825,val,O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,MQFALALDTNSGPHQIRSCEGDGIDRLEKLSIGGRKQEKALRNRCFGGRVAATTQCILTSDACPETLHSQTQSSRKNYADANRVSAIILGGGTGSQLFPLTSTRATPAVPVGGCYRLIDIPMSNCFNSGINKIFVMSQFNSTSLNRHIHRTYLEGGINFADGSVQVLAATQMPEEPAGWFQGTADSIRKFIWVLEDYYSHKSIDNIVILSGDQLYRMNYMELVQKHVEDDADITISCAPVDESRASKNGLVKIDHTGRVLQFFEKPKGADLNSMRVETNFLSYAIDDAQKYPYLASMGIYVFKKDALLDLLKSKYTQLHDFGSEILPRAVLDHSVQACIFTGYWEDVGTIKSFFDANLALTEQPSKFDFYDPKTPFFTAPRCLPPTQLDKCKMKYAFISDGCLLRECNIEHSVIGVCSRVSSGCELKDSVMMGADTYETEEEASKLLLAGKVPVGIGRNTKIRNCIIDMNARIGKNVVITNSKGIQEADHPEEGYYIRSGIVVILKNATINDGSVI,val_WT_idx002825,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +val_WT_idx005520,val,C[C@@H](O)CC(=O)O,MLQGKTALVTGSTCGIGLGIAQALAAQGANIIVNGFRRADGARQQIAAAGQVIRLGYHGADMSKASEIEDMMRYAEAEFAADILVNNAGIQHVASIEDFPPERWDAIIAINLTSAFHTTRLALPGMRQKNWGRVINIASTHGLVASAQKSAYVAAKHGIVGLTKVTALETAQNRVTANAICPGWVLTPLVQKQVQARPAHGISVEQAKRELVIEKQPSGQFVTPDELGALAVFLASEAGRQVRGAIWNMAGGWFAQ,val_WT_idx005520,sinefungin +val_MD_idx003041,val,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MAGYLRVVRSLCRASGSRPAWAPAALTAPTSQEQPRRHYADKRIKVAKPVVEMDGDEMTRIIWQFIKEKLILPHVDIQLKYFDLGLPNRDQTDDQVTIDSALATQKYSVAVKCATITPDEARVEEFKLKKMWKSPNGTIRNILGGTVFREPIICKNIPRLVPGWTKPITIGRHAHGDQYKATDFVADRAGTFKMVFTPKDGSGVKEWEVYNFPAGGVGMGMYNTDESISGFAHSCFQYAIQKKWPLYMSTKNTILKAYDGRFKDIFQEIFDKHYKTDFDKNKIWYEHRLIDDMVAQVLKSSGGFVWACKNYDGDVQSDILAQGFGSLGLMTSVLVCPDGKTIEAEAAHGTVTRHYREHQKGRPTSTNPIASIFAWTRGLEHRGKLDGNQDLIRFAQMLEKVCVETVESGAMTQDLAGCIHGLSNVKLNEHFLNTTDFLDTIKSNLDRALGRQ,val_MD_idx003041,h2o2 +val_WT_idx000540,val,OC1Cc2cccc3cccc1c23,MDSKHQCVKLNDGHFMPVLGFGTYAPPEVPRSKALEVTKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSTFHRPELVRPALENSLKKAQLDYVDLYLIHSPMSLKPGEELSPTDENGKVIFDIVDLCTTWEAMEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNRSKLLDFCKSKDIVLVAYSALGSQRDKRWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTAEDMKAIDGLDRNLHYFNSDSFASHPNYPYSDEY,val_WT_idx000540,nadh +val_WT_idx003428,val,CC[C@H](C)[C@H](N=C(O)[C@H](Cc1ccc(O)cc1)N=C(O)[C@@H](N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@@H](N)CC(=O)O)C(C)C)C(O)=N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(O)=N[C@@H](Cc1ccccc1)C(O)=N[C@@H](Cc1cnc[nH]1)C(O)=N[C@@H](CC(C)C)C(=O)O,MLWIQPACLLSLIFSAHIAAVSIKHLLNGSDHDTDVGEQKDIFEINLAAGLNLFQGDILLPRTRNAMRDPSSRWKLPIPYILADNLELNAKGAILHAFEMFRLKSCVDFKPYEGESSYIIFQKLSGCWSMIGDQQVGQNISIGEGCDFKATIEHEILHALGFFHEQSRTDRDDYVNIWWDQIITDYEHNFNTYDDNTITDLNTPYDYESLMHYGPFSFNKNESIPTITTKIPEFNTIIGQLPDFSAIDLIRLNRMYNCTATHTLLDHCDFEKTNVCGMIQGTRDDADWAHGDSSQPEQVDHTLVGQCKGAGYFMFFNTSLGARGEAALLESRILYPKRKQQCLQFFYKMTGSPADRFEVWVRRDDNAGKVRQLAKIQTFQGDSDHNWKIAHVTLNEEKKFRYVFLGTKGDPGNSSGGIYLDDITLTETPCPAGVWTIRNISQILENTVKGDKLVSPRFYNSEGYGVGVTLYPNGRITSNSGFLGLTFHLYSGDNDAILEWPVENRQAIMTILDQEADTRNRMSLTLMFTTSKNQTSSAINGSVIWDRPSKVGVYDKDCDCFRSLDWGWGQAISHQLLKRRNFLKGDSLIIFVDFKDLTHLNRTEVPASARSTMPRGLLLQGQESPALGESSRKAMLEESLPSSLGQRHPSRQKRSVENTGPMEDHNWPQYFRDPCDPNPCQNEGTCVNVKGMASCRCVSGHAFFYAGERCQAMHVHGSLLGLLIGCIAGLIFLTFVTFSTTNGKLRQ,val_WT_idx003428,l-tryptophan +val_MD_idx004401,val,CC(C)(C)C(=O)C(=O)[O-],MTLEIFEYLEKYDYEQVVFCQDKESGLKAIIAIHDTTLGPALGGMRMWTYDSEEAAIEDALRLAKGMTYKNAAAGLNLGGAKTVIIGDPRKDKSEAMFRALGRYIQGLNGRYITAVDVGTTVDDMDIIHEETDFVTGISPSFGSSGNPSPVTAYGVYRGMKAAAKEAFGTDNLEGKVIAVQGVGNVAYHLCKHLHAEGAKLIVTDINKEAVQRAVEEFGASAVEPNEIYGVECDIYAPCALGATVNDETIPQLKAKVIAGSANNQLKEDRHGDIIHEMGIVYAPDYVINAGGVINVADELYGYNRERALKRVESIYDTIAKVIEISKRDGIATYVAADRLAEERIASLKNSRSTYLRNGHDIISRR,val_MD_idx004401,d-alanine +val_WT_idx008480,val,CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O,MSNAVPAEISVQLSLALNAIERHLESTLLAVHLYGSALDGGLKPYSDIDLLVTVAAQLDETVRQALVVDLLEISASPGQSEALRALEVTIVVHGDVVPWRYPARRELQFGEWQRKDILAGIFEPATTDVDLAILLTKVRQHSLALAGSAAEDFFNPVPEGDLFKALSDTLKLWNSQPDWEGDERNVVLTLSRIWYSAATGKIAPKDIVANWAIERLPDQHKPVLLEARQAYLGRGEDCLASRADQLAAFVHFVKHEATKLLGAMPVMSKTKLGITKYSIVTNSNDSVTLRLMTEHDLAMLYEWLNRSHIVEWWGGEEARPTLADVQEQYLPSVLAQESVTPYIAMLNGEPIGYAQSYVALGSGDGWWEEETDPGVRGIDQSLANASQLGKGLGTKLVRALVELLFNDPEVTKIQTDPSPSNLRAIRCYEKAGFERQGTVTTPDGPAVYMVQTRQAFERTRSDA,val_WT_idx008480,2-phospho-d-glycerate +val_MD_idx007694,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MEDIKDSKVKRFCSKNILIILGFSSVLAVIALIAVGLTHNKPLPENVKYGIVLDAGSSHTNLYIYKWPAEKENDTGVVQLLEECQVKGPGISKYAQKTDEIAAYLAECMKMSTERIPASKQHQTPVYLGATAGMRLLRMESKQSADEVLAAVSRSLKSYPFDFQGAKIITGQEEGAYGWITINYLLGRFTQEQSWLNFISDSQKQATFGALDLGGSSTQVTFVPLNQTLEAPETSLQFRLYGTDYTVYTHSFLCYGKDQALWQKLAQDIQVSSGGILKDPCFYPGYKKVVNVSELYGTPCTKRFEKKLPFNQFQVQGTGDYEQCHQSILKFFNNSHCPYSQCAFNGVFLPPLQGSFGAFSAFYFVMDFFKKMANDSVSSQEKMTEITKNFCSKPWEEVKASYPTVKEKFLSEYCFSGTYILSLLLQGYNFTGTSWDQIHFMGKIKDSNAGWTLGYMLNLTNMIPAEQPLSPPLPHSTYISLMVLFSLVLVAMVITGLFIFSKPSYFWKEAV,val_MD_idx007694,asparenomycin a +val_WT_idx007817,val,NCCCCNCCCN,MESRKNSDRQMRRANCFSAGERMKTRSPSVIVIGGGFGGISAARTLQDASFQVMVLESRDRIGGRVHTDYSFGFPVDLGASWLHGVCKENPLAPVIGRLGLPLYRTSGDNSVLYDHDLESYALFDMDGNQVPQELVTQIGVTFERILEEINKVRDEQDADISISQAFSIVFSRKPELRLEGLAHNVLQWYVCRMEGWFAADAETISAKCWDQEELLPGGHGLMVRGYRPVINTLAKGLDIRVGHRVTKIVRRYNGVKVTTENGQTFVADAAVIAVPLGVLKSGTIKFEPKLPEWKQEAINDLGVGIENKIILHFEKVFWPKVEFLGVVAETSYGCSYFLNLHKATGHPVLVYMPAGQLAKDIEKMSDEAAANFAVLQLQRILPDALPPVQYLVSRWGSDVNSMGSYSYDIVGKPHDLYERLRVPVDNLFFAGEATSSSFPGSVHGAYSTGLMAAEDCRMRVLERYGELDLFQPVMGEEGPASVPLLISRL,val_WT_idx007817,ampicillin +val_MD_idx004569,val,N[C@H](CC(=O)O)C(=O)O,MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSGAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL,val_MD_idx004569,l-leucine +val_WT_idx011689,val,N=C([O-])CCC(=O)C(=O)O,MRAAAAATSTAAALLAPGLKLCAGGARARVSCPSRSRLPLHRIAAMASAPNPSFRPEEARSPPALELPTPPLSKFKVALCQLSVTADKNRNIAHARAAIEKAASEGAKLVLLPEIWNGPYSNDSFPEYAEDIEAGGDAAPSFSMMSEVARILQVTLVGGSIAERSGNNLYNTCCIFGSDGKLKGKHRKIHLFDIDIPGKITFKESKTLTAGQNPTVVDTDVGRIGIGICYDIRFQELAMLYAARGAHLLCYPGAFNMTTGPLHWELLQRARATDNQLFVATCGPARDTSAGYVAWGHSTLVGPFGEVIATTEHEEATIIAEIDYSLIEQRRQFLPLQHQRRGDLYQLVDVQRLGSH,val_WT_idx011689,ethane +val_MD_idx007053,val,O=[N+]([O-])c1ccc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)cc1,MNVASRVVVNADRVKGTINRNIYGHFSEHLGRCIYEGLWVGEDSPIPNTNGIRNDVLEALKQMKIPVLRWPGGCFADEYHWKDGVGPREKRKRMVNTHAGGVIENNHFGTHEFMMLCELLGCEPYISGNVGSGTVQEMSEWVEYITFDGESPMANWRRENGREKPWRIKYWGVGNENWGCGGNMRAEYYADLYRQFQTYLRNYGDNKLHKIACGANTADYHWTEVLMKQAAPFMHGLSLHYYTVPGPWEKKGPATGFTTDEWWVTLKKALFMDRLVTKHSAIMDVYDPDKRIDLIVDEWGTWYDVEPGTNPGFLYQQNSIRDALVAGATLHIFHRHCDRVRMANIAQLVNVLQSVILTEGERMLLTPTYHVFNMFKVHQDAELLDTWESVERTGPEGELPKVSVSASRAADGKIHISLCNLDFETGASVDIELRGLNGGVSATGTTLTSGRIDGHNTFDEPERVKPAPFRDFKLEGGHLNASLPPMSVTVLELTAG,val_MD_idx007053,p-nitrophenyl-beta-d-glucoside +val_MD_idx001542,val,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,MTAIAPVITIDGPSGAGKGTLCKAMAEALQWHLLDSGAIYRVLALAALHHHVDVASEDALVPLASHLDVRFVSTNGNLEVILEGEDVSGEIRTQEVANAASQVAAFPRVREALLRRQRAFRELPGLIADGRNMGTVVFPDAPVKIFLDASSEERAHRRMLQLQEKGFSVNFERLLAEIKERDDRDRNRAVAPLVPAADALVLDSTTLSIEQVIEKALQYARQKLALA,val_MD_idx001542,nad+ +val_WT_idx007745,val,N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2,MRLNVVVAVSENWGIGKGGGLPWKIKKDMEFFKTVTTKAHPGLKNAVVMGRVTWESIPESFKPLKDRINIVVSSTLSHAPSFVQVVPSLNAAIDLLYNEEFSSIVDEVFIIGGYRLYKEALKQSIYPVRIYCTHILSEVDCDTYFPKVDWDKLKKVDLPDIPADTFTENGFTFKFCVYDVPSEQFI,val_WT_idx007745,cefazolin +val_MD_idx000253,val,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIQNILGGTVFREAIICKNIPRLVSGWVKPIIIGRHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL,val_MD_idx000253,ethanol +val_WT_idx001287,val,CC[N+](=O)[O-],MHFPGHSSKKEESAQAALTKLNSWFPTTKNPVIISAPMYLIANGTLAAEVSKAGGIGFVAGGSDFRPGSSHLTALSTELASARSRLGLTDRPLTPLPGIGVGLILTHTISVPYVTDTVLPILIEHSPQAVWLFANDPDFEASSEPGAKGTAKQIIEALHASGFVVFFQVGTVKDARKAAADGADVIVAQGIDAGGHQLATGSGIVSLVPEVRDMLDREFKEREVVVVAAGGVADGRGVVGALGLGAEGVVLGTRFTVAVEASTPEFRRKVILETNDGGLNTVKSHFHDQINCNTIWHNVYDGRAVRNASYDDHAAGVPFEENHKKFKEAASSGDNSRAVTWSGTAVGLIKDQRPAGDIVRELREEAKERIKKIQAFAA,val_WT_idx001287,nadph +val_MD_idx008066,val,N#CC(O)c1ccccc1,MAFAHFVLIHTICHGAWIWHKLKPLLEALGHKVTALDLAASGVDPRQIEEIGSFDEYSEPLLTFLEALPPGEKVILVGESCGGLNIAIAADKYCEKIAAAVFHNSVLPDTEHCPSYVVDKLMEVTPDWKDTTYFTYTKDGKEITGMKLGFTLLRENLYTLCGPEEYELAKMLTRKGSLFQNILAKRPFFTKEGYGSIKKIYVWTDQDEIFLPEFQLWQIENYKPDKVYKVEGGDHKLQLTKTKEIAEILQEVADTYN,val_MD_idx008066,pyridoxal phosphate +val_MD_idx005439,val,OC[C@@H]1CC[C@H](n2cnc3c(O)ncnc32)O1,MENGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYGEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMCEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGMSTVPEVIVARHCGLRVFGFSLITNKVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLPDKAS,val_MD_idx005439,phosphoenolpyruvate +val_WT_idx009206,val,S,MPLFNSILDTIGRTPIVRLQRMAPEHTSVYVKVESFNPGGSVKDRLALSVVLDAEAKGLLKPGDTIVECTSGNVGIALAMVAAARGYRFVAVMGDTYSVERRKLIRAYGGKLVLFPGHLGSKGGNLIADELAEKYGWFRARQFDNPANPSYHRETTASEILADFAGKRLDHFVTGFGTTGTLTGVGQMLRVARPEVRVVALEPSNAAMLARGEWSPHQIQGLAPNFVPGVLDRSVIDDLVTMDEVTARDTSRRLAAEEGIFAGISAGATVATALSIAEHAPEGTVLLAMLPDTGERYLSTFLFDGVDEGSDDAWLASLDTGSGL,val_WT_idx009206,isoliquiritigenin +val_WT_idx004961,val,O=C1C(=O)c2ccccc2-c2ccccc21,MGELRVRSVLVTGANRGIGLGFVQHLLALSNPPEWVFATCRDPKGQRAQELQKLASKHPNLVIVPLEVTDPASIKAAAASVGERLKGSGLNLLINNAGIARANTIDNETLKDMSEVYTTNTIAPLLLSQAFLPMLKKAAQENPGSGLSCSKAAIINISSTAGSIQDLYLWQYGQALSYRCSKAALNMLTRCQSMGYREHGIFCVALHPGWVKTDMGGTLEDKSRVTVDESVGGMLKVLSNLSEKDSGAFLNWEGKVMAW,val_WT_idx004961,carbamoyl phosphate +val_WT_idx004089,val,CC(O)CC(=O)C(=O)[O-],MSERVKVAILGSGNIGTDLMYKLLKNPGHMELVAVVGIDPKSEGLARARALGLEASHEGIAYILERPEIKIVFDATSAKAHVRHAKLLREAGKIAIDLTPAARGPYVVPPVNLKEHLDKDNVNLITCGGQATIPLVYAVHRVAPVLYAEMVSTVASRSAGPGTRQNIDEFTFTTARGLEAIGGAKKGKAIIILNPAEPPILMTNTVRCIPEDEGFDREAVVASVRAMEREVQAYVPGYRLKADPVFERLPTPWGERTVVSMLLEVEGAGDYLPKYAGNLDIMTASARRVGEVFAQHLLGKPVEEVVA,val_WT_idx004089,pyruvate +val_MD_idx002655,val,O=C([O-])[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O,MLNRLLVTGAAGGVGSAIRPHLGTLAHEVRLSDIVDLGAAEAHEEIVACDLADARAVHDLVKDCDGIIHLGGVSVERPWNDILQANIIGAYNLYEAARNLGKPRIVFASSNHTIGYYPRTTRIDTEVPRRPDSLYGLSKCFGEDLASLYYHKFDIETLNIRIGSCFPKPKDARMMATWLSVDDFMRLMKRAFVAPKLGCTVVYGASANTESWWDNDKSAFLGWVPQDSSEIWREEIEQQAGEIDPDDPAVIYQGGKFVAAGHPDDAE,val_MD_idx002655,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +val_WT_idx009321,val,CSCCC(=O)C(=O)[O-],MKFEQSHVLKELPKQFFASLVQKVNRKLAEGHDVINLGQGNPDQPTPEHIVEEMKRAVADPENHKYSSFRGSYRLKSAAAAFYKREYGIDLDPETEVAVLFGGKAGLVELPQCLLNPGDTILVPDPGYPDYWSGVTLAKAKMEMMPLVKDRAFLPDYSSITAEIREQAKLMYLNYPNNPTGAVATSEFFEDTVRFAAENGICVVHDFAYGAVGFDGCKPLSFLQTEGAKDIGIEIYTLSKTYNMAGWRVGFAVGNASVIEAINLYQDHMFVSLFRATQEAAAEALLADQTCVAEQNARYESRRNAWITACREIGWDVTAPAGSFFAWLPVPEGYTSEQFSDLLLEKANVAVAAGNGFGEYGEGYVRVGLLTSEERLKEAAYRIGKLNLFTQKSIDKTL,val_WT_idx009321,gdp +val_MD_idx005229,val,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MTKVETRLEILDVTLRDGEQTRGVSFSTSEKLNIAKFLLQKLNVDRVEIASARVSKGELETVQKIMEWAATEQLTERIEILGFVDGNKTVDWIKDSGAKVLNLLTKGSLHHLEKQLGKTPKEFFTDVSFVIEYAIKSGLKINVYLEDWSNGFRNSPDYVKSLVEHLSKEHIERIFLPDTLGVLSPEETFQGVDSLIQKYPDIHFEFHGHNDYDLSVANSLQAIRAGVKGLHASINGLGERAGNTPLEALVTTIHDKSNSKTNINEIAITEASRLVEVFSGKRISANRPIVGEDVFTQTAGVHADGDKKGNLYANPILPERFGRKRSYALGKLAGKASISENVKQLGMVLSEVVLQKVLERVIELGDQNKLVTPEDLPFIIADVSGRTGEKVLTIKSCNIHSGIGIRPHAQIELEYQGKIHKEISEGDGGYDAFMNALTKITNRLGISIPKLIDYEVRIPPGGKTDALVETRITWNKSLDLEEDQTFKTMGVHADQTVAAVHATEKMLNQILQPWQI,val_MD_idx005229,nerol +val_WT_idx005199,val,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C,MGKLEGKVAIVTGGTRGIGFGIVEKFLAEGAKVALFGSRQETVDAALEKIKQNDPEAPVMGLHPALTDPDEIAAAFKSVVDTFGSLDILANNAGTDSRTKLVDYTLEEFQKVMRLNVEATFVCSQAAARIMIEQGTGGAIINTSSMVSIYGQPAGCAYPTSKFAVNGLTKSLARELAPHKIRVNAVAPGVTHTDMVDALPREVIEPLIKTIPLGRMGEPEDIANAFAFLASDEASYISGDVLSVDGLSRS,val_WT_idx005199,alpha-d-glucose 1-phosphate +val_MD_idx005554,val,O=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O,MPIPNNPGAGENAFDPVFVKDDDGYDLDSFMIPAHYKKYLTKVLVPNGVIKNRIEKLAYDIKKVYNNEEFHILCLLKGSRGFFTALLKHLSRIHNYSAVETSKPLFGEHYVRVKSYCNDQSTGTLEIVSEDLSCLKGKHVLIVEDIIDTGKTLVKFCEYLKKFEIKTVAIACLFIKRTPLYNGFKADFVGFSIPDHFVVGYSLDYNEIFRDLDHCCLVNDEGKKKYKATSL,val_MD_idx005554,chorismate +val_WT_idx011948,val,CO[C@@]1(N=C(O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@@H]21,MKNTIHINFAIFLIIANIIYSSASASTDISTVASPLFEGTEGCFLLYDVSTNAEIAQFNKAKCATQMAPDSTFKIALSLMAFDAEIIDQKTIFKWDKTPKGMEIWNSNHTPKTWMQFSVVWVSQEITQKIGLNKIKNYLKDFDYGNQDFSGDKERNNGLTEAWLESSLKISPEEQIQFLRKIINHNLPVKNSAIENTIENMYLQDLENSTKLYGKTGAGFTANRTLQNGWFEGFIISKSGHKYVFVSALTGNLGSNLTSSIKAKKNAITILNTLNL,val_WT_idx011948,dihydroquercetin +val_MD_idx007034,val,OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,MSTCPIDPPALRAAFAGPLDPQHAEVLLSRYDQHASRLLDALHALYGQRADYASWLAQWLGEVGDIARQRPQALQTLDSTRHAGWFGQPHMLGYSAYADRFAGTLQGVAERVPYLQELGVRYLHLLPFLRARAGDNDGGFAVSDYGQVEPSLGSNDDLVALTSRLREAGISLCADFVLNHTADDHAWAQAARAGDARYLDYYHHFADRTVPDRYEATLRQVFPHTAPGNFTWVDDTAQWMWTTFYPYQWDLNWSNPAVFGDMALAMLRLANLGVEAFRLDSTAYLWKRIGTDCMNQSEAHTLLVALRAVTDIVAPAVVMKAEAIVPMTQLPPYFGSGVDEGHECHLAYHSTLMAAGWSALALQRGDILHNVIAHSPPLPRHCAWLSYVRCHDDIGWNVLQHEACGNAAQPPFSLRDVARFYANAVPGSYARGESFQSSGDGVHGTNGMAAALAGIQAAQEAGDAAALAVAVDRLVLLYAIALAMPGVPLIYMGDELAMVNDPGYRDDPHRQHEGRWLHRPAMDWQLAAQRHDAKSLSGTVYRRLRGLIRQRAALGALAADQALASIALNDPRVFALTRGDSFIALHNFSDQLLDVELAAIGVDGWTLLAIDDAIGGAAARGDGSIVLPPYGVRWLQRGTEHAPE,val_MD_idx007034,arabinotriose +val_WT_idx012708,val,CCCC(=O)C(=O)O,MAPVTIEKFVNQEERHLVSNRSATIPFGEYIFKRLLSIDTKSVFGVPGDFNLSLLEYLYSPSVESAGLRWVGTCNELNAAYAADGYSRYSNKIGCLITTYGVGELSALNGIAGSFAENVKVLHIVGVAKSIDSRSSNFSDRNLHHLVPQLHDSNFKGPNHKVYHDMVKDRVACSVAYLEDIETACDQVDNVIRDIYKYSKPGYIFVPADFADMSVTCDNLVNVPRISQQDCIVYPSENQLSDIINKITSWIYSSKTPAILGDVLTDRYGVSNFLNKLICKTGIWNFSTVMGKSVIDESNPTYMGQYNGKEGLKQVYEHFELCDLVLHFGVDINEINNGHYTFTYKPNAKIIQFHPNYIRLVDTRQGNEQMFKGINFAPILKELYKRIDVSKLSLQYDSNVTQYTNETMRLEDPTNGQSSIITQVHLQKTMPKFLNPGDVVVCETGSFQFSVRDFAFPSQLKYISQGFFLSIGMALPAALGVGIAMQDHSNAHINGGNVKEDYKPRLILFEGDGAAQMTIQELSTILKCNIPLEVIIWNNNGYTIERAIMGPTRSYNDVMSWKWTKLFEAFGDFDGKYTNSTLIQCPSKLALKLEELKNSNKRSGIELLEVKLGELDFPEQLKCMVEAAALKRNKK,val_WT_idx012708,d-serine +val_WT_idx003968,val,N=C(N)NCCC[C@H](N)C(=O)O,MAYGTRYPTLAFHTGGIGESDDGMPPQPFETFCYDSALLQAKIENFNIVPYTSVLPKELFGNIVPVDTCVKSFKHGAVLEVIMAGRGAALSDGTHAIATGIGICWGKDKNGELIGGWAAEYVEFFPTWINDEIAETHAKMWLKKSLQHELDLRSIAKHSEFQFFHNYINIKQKFGFCLTALGFLNFENAEPAKVN,val_WT_idx003968,propanal +val_MD_idx006243,val,CC(=O)OP(=O)(O)O,MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPAHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,val_MD_idx006243,amp +val_WT_idx009320,val,NCc1ccccc1,MNKPQSWEARAETYSLYGFTDMPSLHQRGTVVVTHGEGPYIVDVNGRRYLDANSGLWNMVAGFDHKGLIDAAKAQYERFPGYHAFFGRMSDQTVMLSEKLVEVSPFDSGRVFYTNSGSEANDTMVKMLWFLHAAEGKPQKRKILTRWNAYHGVTAVSASMTGKPYNSVFGLPLPGFVHLTCPHYWRYGEEGETEEQFVARLARELEETIQREGADTIAGFFAEPVMGAGGVIPPAKGYFQAILPILRKYDIPVISDEVICGFGRTGNTWGCVTYDFTPDAIISSKNLTAGFFPMGAVILGPELSKRLETAIEAIEEFPHGFTASGHPVGCAIALKAIDVVMNEGLAENVRRLAPRFEERLKHIAERPNIGEYRGIGFMWALEAVKDKASKTPFDGNLSVSERIANTCTDLGLICRPLGQSVVLCPPFILTEAQMDEMFDKLEKALDKVFAEVA,val_WT_idx009320,gdp +val_WT_idx012764,val,O=C([O-])C/C=C/C(=O)C(=O)[O-],MNRTLTREQVLALAEHIENAELNVHDIGKVTNDFPEMTFADAYDVQWEIRRRKEARGNKIVGLKMGLTSWAKMAQMGVETPIYGFLADYFSVPDGGVVDCSKLIHPKIEAEISVVTKAPLHGPGCHLGDVIAAIDYVIPTVEVIDSRYENFKFDLISVVADNASSTRFITGGRMASLEEVDLRTLGVVMEKNGEVVELGAGAAVLGHPLSSVAMLANLLAERGEHIPAGTFIMTGGITAAVPVAPGDNITVRYQGLGSVSARFI,val_WT_idx012764,nadh +val_WT_idx007290,val,O=C(O)CCC(=O)C(=O)O,MNTAELLIRCLENEGVEYIFGLPGEENLHILEALKESPIRFITVRHEQGAAFMADVYGRLTGKAGVCLSTLGPGATNLMTGVADANLDGAPLIAITGQVGTDRMHIESHQYLDLVAMFAPVTKWNKQIVRPNTTPEVVRRAFKIAQQEKPGAVHIDLPENIAAMPVEGQPLQRDGREKIYASSRSLNRAAEAIAHAKSPLILVGNGIIRADAAEALTDFATQLNIPVVNTFMGKGAIPYTHPLSLWTVGLQQRDFVTCAFEQSDLVIAVGYDLIEYSPKRWNPEGTTPIIHIGEVAAEIDSSYIPLTEVVGDIGDALNEIRKRTDREGKTAPKFLNVRAEIREDYERHGTDASFPVKPQKIIYDLRQVMAPEDIVISDVGAHKMWMARHYHCDRPNTCLISNGFAAMGIAIPGAVAAKLVYPEKNVVAVTGDGGFMMNCQELETALRIGANFVTLIFNDGGYGLIGWKQINQFGAPAFVEFGNPDFVQFAESMGLKGYRITAAADLVPTLKEALAQDVPAVIDCPVDYSENVKFSQKSGDLICRM,val_WT_idx007290,nitrocefin +val_WT_idx003358,val,CC(C)C[C@H](N)C(O)=N[C@@H](CS)C(=O)O,MAHTLGLTQPNSTEPHKISFTAKEIDVIEWKGDILVVGVTEKDLAKDGNSKFENPILSKVDAHLSGLLAQVSSEEDFTGKPGQSTVLRLPGLGSKRIALIGLGQSVSSPVAFHSLGEAVATVSKASQSTSAAIVLASSVSDESKLSSVSALASGIVLGLFEDGRYKSESKKPSLKAVDIIGFGTGAEVEKKLKYAEDVSYGVIFGRELINSPANVLTPAVLAEEAAKVASTYSDVFTANILNEEQCKELKMGSYLAVAAASANPPHFIHLVYKPPNGSVKTKLALVGKGLTFDSGGYNIKTGPGCSIELMKFDMGGSAAVLGAAKAIGEIKPPGVEVHFIVAACENMISGTGMRPGDVITASNGKTIEVNNTDAEGRLTLADALVYACNQGVDKIVDLATLTGACVIALGTSMAGIYTPSDELAKEVIAASERSGEKLWRMPLEESYWEMMKSGVADMVNTGGRAGGSITAALFLKQFVSEKVQWMHIDMAGPVWNEKKKSGTGFGVATLVEWVQKNSSS,val_WT_idx003358,l-tryptophan +val_MD_idx002923,val,CC(C)CC(=O)C(=O)O,MARKIGIIGLGNVGAAVAHGLIAQGVADDYVFIDANEAKVKADQIDFQDAMANLEAHGNIVINDWAALADADVVISTLGNIKLQQDTGDRFAELKFTSSMVQSVGTNLKESGFHGVLVVISNPVDVITALFQHVTGFPAHKVIGTGTLLDTARMQRAVGEAFDLDPRSVSGYNLGEHGNSQFVAWSTVRVMGQPIVTLADAGDIDLAAIEEEARKGGFTVLNGKGYTSYGVATSAIRIAKAVMADAHAELVVSNRRDDMGMYLSYPAIIGRDGVLAETTLDLTTDEQEKLLQSRDYIQQRFDEIVDTL,val_MD_idx002923,syringaldazine +val_WT_idx009921,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MGCSNSRSGEVDKPGSAPKAVALQKKPEFPAGCKSLLCKYLTDDVFNQLKNVQDKFGFSLAELINSGVVNPNSSIGVYAGSPDTYIAFAPLMDKIIEDYHGFKPADKHVSDWDASKCNFEALEDKYCISTRIRFARNLADFPLGTKISKTERKEVEKLAKEAFGKFEGEMAGQYHDLATMDKETQNQLIADHFLFKEGDKYLEAAGLNREWPDGRGIFINKAKTFLIWVNEEDQFRVISMQNGGDIKAVFTRLSNAHGTINKVAKFAYNDHIGAVATCPTNIGTGLRASIHVKLPLLSKDMATFEKIASDNHVQIRGIHGEHSESEGGIYDISNKRRIGFSEVQLVHDMYNGVKAMIEKEKELEHAHASH,val_WT_idx009921,d-glucuronate +val_MD_idx004815,val,CSS(C)(=O)=O,MPKIVVVGAVAGGATCASQIRRLDKESDIIIFEKDRDMSFANCALPYVIGEVVEDRRYALAYTPEKFYDRKQITVKTYHEVIAINDERQTVSVLNRKTNEQFEESYDKLILSPGASANSLGFESDITFTLRNLEDTDAIDQFIKANQVDKVLVVGAGYVSLEVLENLYERGLHPTLIHRSDKINKLMDADMNQPILDELDKREIPYRLNEEINAINGNEITFKSGKVEHYDMIIEGVGTHPNSKFIESSNIKLDRKGFIPVNDKFETNVPNIYAIGDIATSHYRHVDLPASVPLAWGAHRAASIVAEQIAGNDTIEFKGFLGNNIVKFFDYTFASVGVKPNELKQFDYKMVEVTQGAHANYYPGNSPLHLRVYYDTSNRQILRAAAVGKEGADKRIDVLSMAMMNQLTVDELTEFEVAFAPPYSHPKDLINMIGYKAK,val_MD_idx004815,"5,10-methylenetetrahydrofolate" +val_WT_idx002895,val,O=S([O-])(O)=S,MVHQVLYRALVSTKWLAESIRSGKVGPSLRVLDASWYSPGTRQARKEYQERHVPGASFFDIEECRDTTSPYEMMLPSEAHFGDYVGNLGISNDTHVVVYDGDDLGSFYAPRVWWMFRVFGHRTVSVLNGGFRNWLKEGHPVTSEPSRPEPAVFKATLNRSLLKTYEQVLENLQSKRFQLVDSRAQGRYLGTQPEPDAVGLDSGHIRGSVNVPFMNFLTEDGFEKSPEELRAIFQDKKVDLSQPLIATCRKGVTACHIALAAYLCGKPDVAVYDGSWSEWFRRAPPETRVSQGKSGKA,val_WT_idx002895,"2,6-dimethoxyphenol" +val_MD_idx006605,val,CCCCCCCC1CCC(=O)O1,MRIPLVGKDSIESKDIGFTLIHEHLRVFSEAVRQQWPHLYNEDEEFRNAVNEVKRAMQFGVKTIVDPTVMGLGRDIRFMEKVVKATGINLVAGTGIYIYIDLPFYFLNRSIDEIADLFIHDIKEGIQGTLNKAGFVKIAADEPGITKDVEKVIRAAAIANKETKVPIITHSNAHNNTGLEQQRILTEEGVDPGKILIGHLGDTDNIDYIKKIADKGSFIGLDRYGLDLFLPVDKRNETTLRLIKDGYSDKIMISHDYCCTIDFGTAKPEYKPKLAPRWSITLIFEDTIPFLKRNGVNEEVIATIFKENPKKFFS,val_MD_idx006605,arachidonyl-coa +val_WT_idx011382,val,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,MRIYKLSPIFSAAVLLSAGVASAETKFFYNQVGYDVDQPISVIVQSENLADGAEFSVMSGGTAVKTGKLSTGSNPDNWLNSGKFYVADLTGLKAGKYTLQVSENGQPQKSGEFTVGENALAANTLASVLNYFYDDRADDPTVEGWDKQMPVYKSDKKLDVHGGWYDASGDVSKYLSHLSYANYLNPQQIPLTVWSLAFASERIPKLLGSTSTKAKTADEAAYGADFLVRMLDEQGFFYMTVFDNWGSPMGKREICAFSGSDGIKSTDYQTAFREGGGMAIAALASAARLKLKGDFTSEQYLAAAEKAYKHLSEKQSVGGDCAYCDDHKENIIDDYTALLAATELYAATKKQEYLEDAYDRAEHLSSRVSKDGYFWSDDAKTRPFWHASDAGLPLVALARYSEVVGAIDEDAGIKVHGRPFPYWGCVTMIGGGCVNESIDNVRNAIRSHFDWLVKITNKVDNPFGYARQTYKTQDKIKDGFFIPHDNESNYWWQGEDARLASLSAAIMYANRIIDGEYRNVTTSDVQKYATDQLDWILGKNPYATCMMYGKGTKNPQKYDGQSKYDATLEGGIANGISGKNQDGSGIAWTDDGVAAVGFDSEKESWQVWRWDEQWLPHSTWYLMALVERYDELTKPVEFSVGLSKSTVAAKASVSLVGKMLSLNLPRSVVGKSVKVLDVRGNVLMQKTVQGVSETMDVSTLNRGLYLVQIQGFAAKKFVVK,val_WT_idx011382,"2,4,6-trichlorophenol" +val_WT_idx006452,val,OO,MPEQHPPITETTTGAASNGCPVVGHMKYPVEGGGNQDWWPNRLNLKVLHQNPAVADPMGAAFDYAAEVATIDVDALTRDIEEVMTTSQPWWPADYGHYGPLFIRMAWHAAGTYRIHDGRGGAGGGMQRFAPLNSWPDNASLDKARRLLWPVKKKYGKKLSWADLIVFAGNCALESMGFKTFGFGFGRVDQWEPDEVYWGKEATWLGDERYSGKRDLENPLAAVQMGLIYVNPEGPNGNPDPMAAAVDIRETFRRMAMNDVETAALIVGGHTFGKTHGAGPADLVGPEPEAAPLEQMGLGWKSSYGTGTGKDAITSGIEVVWTNTPTKWDNSFLEILYGYEWELTKSPAGAWQYTAKDGAGAGTIPDPFGGPGRSPTMLATDLSLRVDPIYERITRRWLEHPEELADEFAKAWYKLIHRDMGPVARYLGPLVPKQTLLWQDPVPAVSHDLVGEAEIASLKSQIRASGLTVSQLVSTAWAAASSFRGSDKRGGANGGRIRLQPQVGWEVNDPDGDLRKVIRTLEEIQESFNSAAPGNIKVSFADLVVLGGCAAIEKAAKAAGHNITVPFTPGRTDASQEQTDVESFAVLEPKADGFRNYLGKGNPLPAEYMLLDKANLLTLSAPEMTVLVGGLRVLGANYKRLPLGVFTEASESLTNDFFVNLLDMGITWEPSPADDGTYQGKDGSGKVKWTGSRVDLVFGSNSELRALVEVYGADDAQPKFVQDFVAAWDKVMNLDRFDVR,val_WT_idx006452,quercetin +val_WT_idx003521,val,CC1(C)S[C@@H]2[C@H](N=C(O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,MMKGWIKCGLAGAVVLMASFWGGSVRAAGMSLTQVSGPVYVVEDNYYVQENSMVYFGAKGVTVVGATWTPDTARELHKLIKRVSSKPVLEVINNNYHTDRAGGNAYWKSIGAKVVSTRQTRELMKSDWAEIVAFTRKGLPEYPDLPLVLPNVVHDGDFTLQEGKLRAFYAGPAHTPDGIFVYFPDEQVLYGNCILKEKLGNLSFADVKAYPQTLERLKAMKLPIKTVVGGHDSPLHGPELIDHYEALIKAATHS,val_WT_idx003521,4'-hydroxyacetophenone +val_WT_idx010779,val,O=P(O)(O)OC[C@H](O)CO,MKSIAQEHDCLLIDLDGTVFCGRQPTGGAVQSLSQVRSRKLFVTNNASRSADEVAAHLCELGFTATGEDVVTSAQSAAHLLAGQLAPGARVLIVGTEALANEVAAVGLRPVRRFEDRPDAVVQGLSMTTGWSDLAEAALAIRAGALWVAANVDPTLPTERGLLPGNGSMVAALRTATGMDPRVAGKPAPALMTEAVARGDFRAALVVGDRLDTDIEGANAAGLPSLMVLTGVNSAWDAVYAEPVRRPTYIGHDLRSLHQDSKLLAVAPQPGWQIDVGGGAVTVCANGDVDDLEFIDDGLSIVRAVASAVWEARAADLHQRPLRIEAGDERARAALQRWSLMRSDHPVTSVGTQ,val_WT_idx010779,d-gluconate +val_MD_idx002383,val,N[C@@H](CC(=O)O)C(=O)O,MSQDENIVKAVEESAEPAQVILGEDGKPLSKKALKKLQKEQEKQRKKEERALQLEAEREAREKKAAAEDTAKDNYGKLPLIQSRDSDRTGQKRVKFVDLDEAKDSDKEVLFRARVHNTRQQGATLAFLTLRQQASLIQGLVKANKEGTISKNMVKWAGSLNLESIVLVRGIVKKVDEPIKSATVQNLEIHITKIYTISETPEALPILLEDASRSEAEAEAAGLPVVNLDTRLDYRVIDLRTVTNQAIFRIQAGVCELFREYLATKKFTEVHTPKLLGAPSEGGSSVFEVTYFKGKAYLAQSPQFNKQQLIVADFERVYEIGPVFRAENSNTHRHMTEFTGLDMEMAFEEHYHEVLDTLSELFVFIFSELPKRFAHEIELVRKQYPVEEFKLPKDGKMVRLTYKEGIEMLRAAGKEIGDFEDLSTENEKFLGKLVRDKYDTDFYILDKFPLEIRPFYTMPDPANPKYSNSYDFFMRGEEILTGAQRIHDHALLQERMKAHGLSPEDPGLKDYCDGFSYGCPPHAGGGIGLERVVMFYLDLKNIRRASLFPRDPKRLRP,val_MD_idx002383,d-fructose +val_WT_idx007253,val,O=C[C@H](O)COP(=O)(O)O,MSRLLSRQHLAAVRRSAPFACVSRWLHTPSFATVSPQEVSGSSPAEVQNFVQGSWTASANWNWIVDPLNGDKFIKVAEVQGTEIKSFMESLSKCPKHGLHNPLKAPERYLMYGDISAKAAHMLGQPTVLDFFAKLIQRVSPKSYQQALAEVQVSQKFLENFCGDQVRFLARSFAVPGNHLGQRSNGYRWPYGPVAIITPFNFPLEIPLLQLMGALYMGNKPVLKVDSKVSIVMEQMIRLLHDCGLPAEDMDFINSDGAVMNKLLLEANPKMTLFTGSSRVAEKLAADLKGRVKLEDAGFDWKILGPDVQEVDYVAWVCDQDAYACSGQKCSAQSVLFMHKNWSSSGLLEKMKKLSERRKLEDLTIGPVLTVTTEAMIEHMNNLLKIRGSKVLFGGEPLANHSIPKIYGAMKPTAVFVPLEEILKSGNFELVTKEIFGPFQVVTEYSEDQLELVLEACERMNAHLTAAIVSNDPLFLQDVLGRSVNGTTYAGIRARTTGAPQNHWFGPAGDPRGAGIGTPEAIKLVWSCHREIIYDVGPVPESWALPSAT,val_WT_idx007253,hydroxylamine +val_MD_idx000031,val,C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,MTGWSCLVTGAGGFLGQRIIRLLVKEKELKEIRVLARAFGPELREEFSKLQNKTKLTVLEGDILDEPFLKRACQDVSVIIHTACIIDVFGVTHRESIMNVNVKGTQLLLEACVQASVPVFIYTSSIEVAGPNSYKEIIQNGHEEEPLENTWPAPYPHSKKLAEKAVLAANGWNLKNGGTLYTCALRPMYIYGEGSRFLSASINEALNNNGILSSVGKFSTVNPVYVGNVAWAHILALRALQDPKKAPSIRGQFYYISDDTPHQSYDNLNYTLSKEFGLRLDSRWSFPLSLMYWIGFLLEIVSFLLRPIYTYRPPFNRHIVTLSNSVFTFSYKKAQRDLAYKPLYSWEEAKQKTVEWVGSLVDRHKETLKSKTQ,val_MD_idx000031,nad+ +val_WT_idx008187,val,O=C[C@H](O)COP(=O)(O)O,MKSTSFLQKGSSTSLAALPGFGVPQSCRFARTRRVSLSRGTARRPMQPRADAIVREEVNLQTSPDKITVDEIELWPAKGGPETPYLDKVKVPAHLKSFRKDELKTVCRELRAEIINAVSATGGHLGSSLGVVELTVAIHYVFDCPEDKLVWDVGHQAYGHKILTGRRDKMHTIRQRDGLSGFTNRSESEYDAFGAGHSSTSISAALGMAVGRDLLGKDNHCIAVIGDGAITGGMAYEALNHAGFLGSEKIQGKGNNIGRTIVILNDNQQVSLPTQFNGEKQKPVGALADALSQVASKQLSNSAKEIVKQLPEPLQAVGGQLEKVVSTIGGNNTFFDELGVAHVGPIDGHNVEDLVNVLEWIKSQKDGGPVIVHILTEKGYGYEFAEKASDRMHGVAKYDVTSGKQVKSSSKVASYTTYFADSLIAEAERDGRVIGIHAAMGGGTGMNRFAKRFPKRTFDVGIAEQHAVTFAAGLACEGLIPMCAIYSSFLQRAYDQVIHDVALQNLPVRFAMDRAGLVGADGATHSGFADVTYMACVPNMIVMAPSNEAELCNAVATSIAIDFAPSCFRFPRGNGIGVDLAEYGVQPNFKGTPWEIGKGKIRRNGSNNKPEGDVALLGYGTVVNDCLAAAEMLEAQGIKTTVADMRFCKPLDEELIVQLAKNHPVVITVEENTVGGFASHVLHFMTEQGFLDGKMKLRTLLLPDRFIEHGTQQQQLEEALLTANDIVETAVNALGIAPVPQIIIPPQQVVTPPQAVSPPQVATPTPAPLN,val_WT_idx008187,phosphoenolpyruvate +val_WT_idx003172,val,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1OC[C@@H](O)[C@H](O)[C@H]1O,MRIGNLNVEIEFIADNIVRVLYYYGREAIVDNSLVVLPNLEKLSIKGESTGPSIISFSSESLSVDINTSNGELIMKDNKGGIVVKEKRRDLKFNEELSTYNVEQEFELSEGERVYGLGQHAGGNGLGQSSAYKLDYSGLSTTLSQRNTDIGIPFIVSSKGYGILWDNYSLGSISLRRNKLKVWFEAGKKIDYYVIYGDSIDDVIKGYRKLTGDAPLLPKWAYGYWQSKERYKSQDEITSVVKEFRERKIPLDVIVLDWRYWGKYGWNAFKFDETDFPRPKDMVEEIHKMGAKLAISIWPTFGKETEVFKDMESKGCIILGTTAFNPFKDECRELFWSYVKGFYDLGIDAYWLDASEPETGLGLVFFSPIHDVDLEIGKGYEYLNAYPLMETKAVYEGQRRISNKRVVILTRSAFAGQQRHSAISWSGDVLGDWATLRAQIPAGLNFSISGIPYWTTDTGGFFSGNPETKAYAEIFVRWFQWSTFCPILRVHGTIFPKEPWRFPREYQEVILKYIRLRYKLLPYIYSLAWMTYSIGYTIMRPLVMDFRDDQNVYDFDEQYMFGPYILISPVTLPSIIEKEVYLPSKEYWYDFWTGEKLEGGRMMDVKVTLDTIPLFVRSGAVLPLLGKNVNNAEEYWDVIDLRVYPGKNGYFELYDDDGITYEYEKGKYYIIPITWDEDKQELTIGKKRGELEMSKKIIKIIWVEKGKGIEHTKPDVEIEYNGKETITVKRG,val_WT_idx003172,h2o2 +val_WT_idx003082,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,MGVVEGLLALALVLSACVMCNGGSSSPFIRKVEKTVDMPLDSDVFAVPPGYNAPQQVHITQGDLVGKAVIVSWVTVDEPGSSEVHYWSENSDKKKIAEGKLVTYRFFNYSSGFIHHTTIRNLEYKTKYYYEVGLGNTTRQFWFVTPPEIGPDVPYTFGLIGDLGQSFDSNKTLSHYELNPRKGQTVLFVGDLSYADNYPNHDNIRWDSWGRFTERSVAYQPWIWTAGNHENHFAPEIGETVPFKPYTHRYHVPYKASQSTSPFWYSIKRASAHIIVLASYSAYGKYTPQYKWLEKELPKVNRTETPWLIVLMHSPWYNSYNYHYMEGETMRVMYEPWFVQYKVDVVFAGHVHAYERSERVSNVAYNIVNGLCAPVNDKSAPVYITIGDGGTLEGLATNMTEPQPKYSAFREASFGHAIFDITNRTHAHYSWHRNQDGVAVEADSLWSFNRYWHPVDDSTAHVSH,val_WT_idx003082,h2o2 +val_WT_idx007826,val,CC1=C(C)C(=O)C(C)=C(C)C1=O,MLRTCYVLCSQAGPPSRGWQSLSFDGGAFHLKGTGELTRALLVLRLCAWPPLVTHGLLLQAWSRRLLGSRLSGAFLRASVYGQFVAGETAEEVKGCVQQLRTLSLRPLLAVPTEEEPDSAAKSGEAWYEGNLGAMLRCVDLSRGLLEPPSLAEASLMQLKVTALTSTRLCKELASWVRRPGASLELSPERLAEAMDSGQNLQVSCLNAEQNQHLRASLSRLHRVAQYARAQHVRLLVDAEYTSLNPALSLLVAALAVRWNSPGEGGPWVWNTYQACLKDTFERLGRDAEAAHRAGLAFGVKLVRGAYLDKERAVAQLHGMEDPTQPDYEATSQSYSRCLELMLTHVARHGPMCHLMVASHNEESVRQATKRMWELGIPLDGTVCFGQLLGMCDHVSLALGQAGYVVYKSIPYGSLEEVIPYLIRRAQENRSVLQGARREQELLSQELWRRLLPGCRRIPH,val_WT_idx007826,oxacillin +val_MD_idx004588,val,C[C@@H](N)C(=O)O,MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYNQSWGAAEDVAQLVDEAFQRYHGAARESKL,val_MD_idx004588,nadh +val_MD_idx002662,val,O=C([O-])[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O,MLNRLLVTGAAGGVGSAIRPHLGTLAHEVRLSDIVDLGAAEAHEEIVACDLADAQAVHDLVKDCDGIIHLGGVSVERPWNDILQANIIGAYNLYEAARNLGKPRIVFASSNHTIGYYPRTTRIDTEVPRRPDSLYGLSKCFGEDLASLYYHKFDIETACVRIGSCFPKPKDARMMATWLSVDDFMRLMKRAFVAPKLGCTVVYGASANTESWWDNDKSAFLGWVPQDSSEIWREEIEQQAGEIDPDDPAVIYQGGKFVAAGHPDDAE,val_MD_idx002662,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +val_WT_idx013181,val,N[C@@H](CC(=O)O)C(=O)O,MNTDVRIEKDFLGEKEIPKDAYYGVQTIRATENFPITGYRIHPELIKSLGIVKKSAALANMEVGLLDKEVGQYIVKAADEVIEGKWNDQFIVDPIQGGAGTSINMNANEVIANRALELMGEEKGNYSKISPNSHVNMSQSTNDAFPTATHIAVLSLLNQLIETTKYMQQEFMKKADEFAGVIKMGRTHLQDAVPILLGQEFEAYARVIARDIERIANTRNNLYDINMGATAVGTGLNADPEYISIVTEHLAKFSGHPLRSAQHLVDATQNTDCYTEVSSALKVCMINMSKIANDLRLMASGPRAGLSEIVLPARQPGSSIMPGKVNPVMPEVMNQVAFQVFGNDLTITSASEAGQFELNVMEPVLFFNLIQSISIMTNVFKSFTENCLKGIKANEERMKEYVEKSIGIITAINPHVGYETAAKLAREAYLTGESIRELCIKYGVLTEEQLNEILNPYEMTHPGIAGRK,val_WT_idx013181,putrescine +val_MD_idx008241,val,N[C@@H](CCS)C(=O)O,MNVYRGVHELIGHTPIVEITRFSLPEGVRLFAKLEFYNPGGSVKDRLGRELIEDALEKGLVTEGGTIIEPTAGNTGIGLALAALQHDLRVIVCVPEKFSIEKQELMKALGATVVHTPTEQGMTGAIAKAKELVNEIPNSYSPSQFANEANPRAYFKTLGPELWSALNGEINIFVAGAGTGGTFMGTASYLKEKNIDIKTVIVEPEGSILNGGKAGSHETRGIGLEFIPPFLKTSYFDEIHTISDRNAFLRVKELAQKEGLLVGSSSGAAFHASLLEAEKAAPGTNIVTIFPDSSERYLSKDIYKGWE,val_MD_idx008241,d-fructose 1-phosphate +val_WT_idx005242,val,O=C(O)C(=O)Cc1ccccc1,MAESSEPPVVLLHRPPSLTFMDEILTREFRTLITDTSSSESLPSFFPRHASSARAFVISGRLPVTDELLSHLPSLQILVCTSVGIDHIDLAACKRRGIVITNAGNAFSDDVADCAVGLLISVLRRIPAADRYVRSGNWAKFGDFQLGSKVSGKRVGIVGLGSIGSFVAKRLESFGCVISYNSRSQKQSSPYRYYSDILSLAENNDVLVLCCSLTDETHHIVNREVMELLGKDGVVINVGRGKLIDEKEMVKCLVDGVIGGAGLDVFENEPAVPQELFGLDNVVLSPHFAVATPGSLDNVAQIALANLKAFFSNRPLLSPVQLD,val_WT_idx005242,xanthine +val_WT_idx011480,val,CSCC[C@H](N)C(=O)N1CCC[C@H]1C(O)=N[C@@H](C)C(=O)O,MTLLASLRDWLKAQQLDAVLLSSRQNKQPHLGISTGSGYVVISRESAHILVDSRYYVEVEARAQGYQLHLLDATNTLTTIVNQIIADEQLQTLGFEGQQVSWETAHRWQSELNAKLVSATPDVLRQIKTPEEVEKIRLACGIADRGAEHIRRFIQAGMSEREIAAELEWFMRQQGAEKASFDTIVASGWRGALPHGKASDKIVAAGEFVTLDFGALYQGYCSDMTRTLLVNGEGVSAESHLLFNVYQIVLQAQLAAISAIRPGVRCQQVDDAARRVITEAGYGDYFGHNTGHAIGIEVHEDPRFSPRDTTTLQPGMLLTVEPGIYLPGQGGVRIEDVVLVTPQGAEVLYAMPKTVLLTGEA,val_WT_idx011480,3-methylsalicylate +val_MD_idx004535,val,N[C@H](Cc1ccccc1)C(=O)O,MAKIVVIGAGVAGLTTALQLLRKGHEVTIVSEFTPGDLSIGYTSPWAGANWLTFYDGGKLADYDAVSYPILRELARSSPEAGIRLISQRSHVLKRDLPKLEVAMSAICQRNPWFKNTVDSFEIIEDRSRIVHDDVAYLVEFRSVCIHTGVYLNWLMSQCLSLGATVVKRRVNHIKDANLLHSSGSRPDVIVNCSGLFARFLGGVEDKKMYPIRGQVVLVRNSLPFMASFSSTPEKENEDEALYIMTRFDGTSIIGGCYQPNNWSSEPDPSLTHRILSRALDRFPELTKDGPLDIVRECVGHRPGREGGPRVELEKIPGVGFVVHNYGAAGAGYQSSYGMADEAVSYVERALTRPNL,val_MD_idx004535,nadph +val_MD_idx005461,val,OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,MDNLLRHLKISKEQITPVVLVVGDPGRVDKIKVVCDSYVDLAYNREYKSVECHYKGQKFLCVSHGVGSAGCAICFEELCQNGAKVIIRAGSCGSLQPDLIKRGDICICNAAVREDRVSHLLIHGDFPAVGDFDVYDTLNKCAQELNVPVFNGISVSSDMYYPNKIIPSRLEDYSKANAAVVEMELATLMVIGTLRKVKTGGILIVDGCPFKWDEGDFDNNLVPHQLENMIKIALGACAKLATKYA,val_MD_idx005461,l-tyrosine +val_WT_idx006433,val,Nc1c(S(=O)(=O)[O-])cc(Nc2cccc(S(=O)(=O)CCOS(=O)(=O)[O-])c2)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+],MRLSLFVVSVAVLVGSSSHVNAAKLGARQTRTTPLLTNFPGQAPLPTLTQHTTESGANDTILPLNNIQGDILVGMKKQKERFVFFQVNDATSFKTALKTYVPERITSAAILISDPSQQPLAFVNLGFSNTGLQALGITDDLGDAQFPDGQFADAANLGDDLSQWVAPFTGTTIHGVFLIGSDQDDFLDQFTDDISSTFGSSITQVQALSGSARPGDQAGHEHFGFLDGISQPSVTGWETTVFPGQAVVPPGIILTGRDGDTGTRPSWALDGSFMAFRHFQQKVPEFNAYTLANAIPANSAGNLTQQEGAEFLGARMFGRWKSGAPIDLAPTADDPALGADPQRNNNFDYSDTLTDETRCPFGAHVRKTNPRQDLGGPVDTFHAMRSSIPYGPETSDAELASGVTAQDRGLLFVEYQSIIGNGFRFQQINWANNANFPFSKPITPGIEPIIGQTTPRTVGGLDPLNQNETFTVPLFVIPKGGEYFFLPSISALTATIAA,val_WT_idx006433,atp +val_WT_idx002355,val,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MADLKQLMDNEVLMAFTSYATIILAKMMFLSSATAFQRLTNKVFANPEDCAGFGKGENAKKFLRTDEKVERVRRAHLNDLENIVPFLGIGLLYSLSGPDLSTALIHFRIFVGARIYHTIAYLTPLPQPNRGLAFFVGYGVTLSMAYRLLRSRLYL,val_WT_idx002355,nadp+ +val_WT_idx003399,val,CC(C)CC(N=C(O)C(Cc1ccccc1)N=C(O)CN=C(O)CN=C(O)C(N)Cc1ccc(O)cc1)C(=N)O,MRLFLLALLATLAVTQALVKEEIQAKEYLENLNKELAKRTNVETEAAWAYGSNITDENEKKKNEISAELAKFMKEVASDTTKFQWRSYQSEDLKRQFKALTKLGYAALPEDDYAELLDTLSAMESNFAKVKVCDYKDSTKCDLALDPEIEEVISKSRDHEELAYYWREFYDKAGTAVRSQFERYVELNTKAAKLNNFTSGAEAWLDEYEDDTFEQQLEDIFADIRPLYQQIHGYVRFRLRKHYGDAVVSETGPIPMHLLGNMWAQQWSEIADIVSPFPEKPLVDVSAEMEKQGYTPLKMFQMGDDFFTSMNLTKLPQDFWDKSIIEKPTDGRDLVCHASAWDFYLTDDVRIKQCTRVTQDQLFTVHHELGHIQYFLQYQHQPFVYRTGANPGFHEAVGDVLSLSVSTPKHLEKIGLLKDYVRDDEARINQLFLTALDKIVFLPFAFTMDKYRWSLFRGEVDKANWNCAFWKLRDEYSGIEPPVVRSEKDFDAPAKYHISADVEYLRYLVSFIIQFQFYKSACIKAGQYDPDNVELPLDNCDIYGSAAAGAAFHNMLSMGASKPWPDALEAFNGERIMSGKAIAEYFEPLRVWLEAENIKNNVHIGWTTSNKCVSS,val_WT_idx003399,d-tryptophan +val_WT_idx004775,val,O=Cc1ccccc1,MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPWQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNNSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP,val_WT_idx004775,carnosine +val_WT_idx001956,val,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MVTRIVILGGGPAGYEAALVAATSHPETTQVTVIDCDGIGGAAVLDDCVPSKTFIASTGLRTELRRAPHLGFHIDFDDAKISLPQIHARVKTLAAAQSADITAQLLSMGVQVIAGRGELIDSTPGLARHRIKATAADGSTSEHEADVVLVATGASPRILPSAQPDGERILTWRQLYDLDALPDHLIVVGSGVTGAEFVDAYTELGVPVTVVASQDHVLPYEDADAALVLEESFAERGVRLFKNARAASVTRTGAGVLVTMTDGRTVEGSHALMTIGSVPNTSGLGLERVGIQLGRGNYLTVDRVSRTLATGIYAAGDCTGLLPLASVAAMQGRIAMYHALGEGVSPIRLRTVAATVFTRPEIAAVGVPQSVIDAGSVAARTIMLPLRTNARAKMSEMRHGFVKIFCRRSTGVVIGGVVVAPIASELILPIAVAVQNRITVNELAQTLAVYPSLSGSITEAARRLMAHDDLDCTAAQDAAEQLALVPHHLPTSN,val_WT_idx001956,nadp+ +val_MD_idx009176,val,O=C(O)CCC(=O)c1ccccc1C(=O)O,MLTEQPNWLMQRAQLTPERIALIYEDQTVTFAELFAASKRMAEQLAAHSVRKGDTAAILLQNRAEMVYAVHACFLLGVKAVLLNTKLSTHERLFQLEDSGSGFLLTDSSFEKKEYEHIVQTIDVDELMKEAAEEIEIEAYMQMDATATLMYASGTTGKPKGVQQTFGNHYFSAVSSALNLGITEQDRWLIALPLFHISGLSALFKSVIYGMTVVLHQRFSVSDVLHSINRHEVTMISAVQTMLASLLEETNRCPESIRCILLGGGPAPLPLLEECREKGFPVFQSYGMTETCSQIVTLSPEFSMEKLGSAGKPLFSCEIKIERDGQVCEPYEHGEIMVKGPNVMKSYFNRESANEASFQNGWLKTGDLGYLDNEGFLYVLDRRSDLIISGGENIYPAEVESVLLSHPAVAEAGVSGAEDKKWGKVPHAYLVLHKPVSAGELTDYCKERLAKYKIPAKFFVLDRLPRNASNKLLRNQLKDARKGELL,val_MD_idx009176,2-methylmalonyl-coa +val_MD_idx004572,val,N=C(N)NCCC[C@@H](N)C(=O)O,MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYEQSWGAAEDVAQLVDEAFQRYHGAARESKL,val_MD_idx004572,glutarate +val_MD_idx002022,val,CCCC(=O)C(=O)[O-],MSYTVGTYLAERLVQIGLKHHFAVAGDYNLVLLDNLLLNKNMEQVYCCNELNCGFSAEGYARAKGAAAAVVTYSVGALSAFDAIGGAYAENLPVILISGAPNNNDHAAGHVLHHALGKTDYHYQLEMAKNITAAAEAIYTPEEAPAKIDHVIKTALREKKPVYLEIACNIASMPCAAPGPASALFNDEASDEASLNAAVEETLKFIANRDKVAVLVGSKLRAAGAEEAAVKFADALGGAVATMAAAKSFFPEENPHYIGTSWGEVSYPGVEKTMKEADAVIALAPVFNDYSTTGWTDIPDPKKLVLAEPRSVVVNGIRFPSVHLKDYLTRLAQKVSKKTGALDFFKSLNAGELKKAAPADPSAPLVNAEIARQVEALLTPNTTVIAETGDSWFNAQRMKLPNGARVEYEMQWGHIGWSVPAAFGYAVGAPERRNILMVGDGSFQLTAQEVAQMVRLKLPVIIFLINNYGYTAEVMFHDGPYNNIKNWDYAGLMEVFNGNGGYDSGAGKGLKAKTGGELAEAIKVALANTDGPTLIECFIGREDCTEELVKWGKRVAAANSRKPVNKLL,val_MD_idx002022,l-malate +val_WT_idx006830,val,Cc1ccc(O)cc1CCC1C(=O)CC[C@]2(C)C(O)CC[C@@H]12,MTSIQQRDAQSVLAAIDNLLPEIRDRAQATEDLRRLPDETVKALDDVGFFTLLQPQQWGGLQCDPALFFEATRRLASVCGSTGWVSSIVGVHNWHLALFDQRAQEEVWGEDPSTRISSSYAPMGAGVVVDGGYLVNGSWNWSSGCDHASWTFVGGPVIKDGRPVDFGSFLIPRSEYEIKDVWYVVGLRGTGSNTLVVKDVFVPRHRFLSYKAMNDHTAGGLATNSAPVYKMPWGTMHPTTISAPIVGMAYGAYAAHVEHQGKRVRAAFAGEKAKDDPFAKVRIAEAASDIDAAWRQLIGNVSDEYALLAAGKEIPFELRARARRDQVRATGRSIASIDRLFEASGATALSNEAPIQRFWRDAHAGRVHAANDPERAYVIFGNHEFGLPPGDTMV,val_WT_idx006830,paraoxon +val_MD_idx007660,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O,MVVKAAGLVIYRKLAGKIEFLLLQASYPPHHWTPPMGHVDPGEDEWQAAIRETKEEANITKEQLTIHEDCHETLFYEAKGKPKSVKYWLAKLNNPDDVQLSHEHQNWKWCELEDAIKIADYAEMGSLLRKFSAFLAGF,val_MD_idx007660,cefotaxime +val_MD_idx001317,val,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MIASHLLAYFFTELNHDQVQKVDQYLYHMRLSDETLLEISKRFRKEMEKGLGATTHPTAAVKMLPTFVRSTPDGTEHGEFLALDLGGTNFRVLWVKVTDNGLQKVEMENQIYAIPEDIMRGSGTQLFDHIAECLANFMDKLQIKDKKLPLGFTFSFPCHQTKLDESFLVSWTKGFKSSGVEGRDVVALIRKAIQRRGDFDIDIVAVVNDTVGTMMTCGYDDHNCEIGLIVGTGSNACYMEEMRHIDMVEGDEGRMCINMEWGAFGDDGSLNDIRTEFDQEIDMGSLNPGKQLFEKMISGMYMGELVRLILVKMAKEELLFGGKLSPELLNTGRFETKDISDIEGEKDGIRKAREVLMRLGLDPTQEDCVATHRICQIVSTRSASLCAATLAAVLQRIKENKGEERLRSTIGVDGSVYKKHPHFAKRLHKTVRRLVPGCDVRFLRSEDGSGKGAAMVTAVAYRLADQHRARQKTLEHLQLSHDQLLEVKRRMKVEMERGLSKETHASAPVKMLPTYVCATPDGTEKGDFLALDLGGTNFRVLLVRVRNGKWGGVEMHNKIYAIPQEVMHGTGDELFDHIVQCIADFLEYMGMKGVSLPLGFTFSFPCQQNSLDESILLKWTKGFKASGCEGEDVVTLLKEAIHRREEFDLDVVAVVNATVGTMMTCGFEDPHCEVGLIVGTGSNACYMEEMRNVELVEGEEGRMCVNMEWGAFGDNGCLDDFRTEFDVAVDELSLNPGKQRFEKMISGMYLGEIVRNILIDFTKRGLLFRGRISERLKTRGIFETKFLSQIESDCLALLQVRAILQHLGLESTCDDSIIVKEVCTVVARRAAQLCGAGMAAVVDRIRENRGLDALKVTVGVDGTLYKLHPHFAKVMHETVKDLAPKCDVSFLQSEDGSGKGAALITAVACRIREAGQR,val_MD_idx001317,nadph +val_MD_idx007599,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2OC(O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O,MESQEPTESSQNGKQYIISEELISEGKWVKLEKTTYMDPTGKTRTWESVKRTTRKEQTADGVAVIPVLQRTLHYECIVLVKQFRPPMGGYCIEFPAGLIDDGETPEAAALRELEEETGYKGDIAECSPAVCMDPGLSNCTIHIVTVTINGDDAENARPKPKPGNGEFVEVISLPKNDLLQRLDALVAEEHLTVDARVYSYALALKHANAKPFEVPFLKF,val_MD_idx007599,piperacillin +val_MD_idx004090,val,N[C@@H](CCC=O)C(=O)O,MSRLLSRQHLAAVRRSAPFACVSRWLHTPSFATVSPQEVSGSSPAEVQNFVQGSWTASANWNWIVDPLNGDKFIKVAEVQGTEIKSFMESLSKCPKHGLHNPLKAPERYLMYGDISAKAAHMLGQPTVLDFFAKLIQRVSPKSYQQALAEVQVSQKFLENFCGDQVRFLARSFAVPGNHLGQRSNGYRWPYGPVAIITPFNFPLEIPLLQLMGALYMGNKPVLKVDSKVSIVMEQMIRLLHDCGLPAEDMDFINSDGAVMNKLLLEANPKMTLFTGSSRVAEKLAADLKGRVKLEDAGFDWKILGPDVQEVDYVAWVCDQDAYACSGQKCSAQSVLFMHKNWSSSGLLEKMKKLSERRKLEDLTIGPVLTVTTEAMIEHMNNLLKIRGSKVLFGGEPLANHSIPKIYGAMKPTAVFVPLEEILKSGNFELVTKEIFGPFQVVTEYSEDQLELVLEACERMNAHLTAAIVSNDPLFLQDVLGRSVNGTTYAGIRARTTGAPQNHWAGPAGDPRGAGIGTPEAIKLVWSCHREIIYDVGPVPESWALPSAT,val_MD_idx004090,pyruvate +val_MD_idx006351,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKKYRVQPDGRFELKRFDPDDTSAFEGGKQAALEALAVLNRRLEKLQELLYAEGQHKVLVVLQAMDAGGKDGTIRVVFDGVNPSGVRVASFGVPTEQELARDYLWRVHQQVPRKGELVIFDRSHYEDVLVVRVKNLVPQQVWQKRYRHIREFERMLADEGTTILKFFLHISKDEQRQRLQERLDNPEKRWKFRMGDLEDRRLWDRYQEAYEAAIRETSTEYAPWYVIPANKNWYRNWLVSHILVETLEGLAMQYPQPETASEKIVIE,val_MD_idx006351,3-deoxy-d-manno-octulosonate +val_MD_idx001551,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MEEKLKKTKIIFVVGGPGSGKGTQCEKIVQKYGYTHLSTGDLLRSEVSSGSARGKKLSEIMEKGQLVPLETVLDMLRDAMVAKVNTSKGFLIDGYPREVQQGEEFERRIGQPTLLLYVDAGPETMTQRLLKRGETSGRVDDNEETIKKALETYYKATEPVIAFYEKRGIVRKVNAEGSVDSVFSQVCTHLDALK,val_MD_idx001551,5alpha-androstane-3alpha-ol-17-one +val_MD_idx001167,val,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MAAKPVLYYFNGRGKMESIRWLLAAAGVEFEEVFLETREQYEKLLQSGILMFQQVPMVEIDGMKLVQTRAILNYIAGKYNLYGKDLKERALIDMYVGGTDDLMGFLLSFPALSAEDKVKQCAFVVEKATSRYFPAYEKVLKDHGQDFLVGNRLSWADIHLLEAILMVEEKKSDALSGFPLLQAFKKRISSIPTIKKFLAPGSKRKPISDDKYVETVRRVLRMYYDVKPH,val_MD_idx001167,1-butanol +val_MD_idx002399,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MYRTHYSSEITEELNGQKVKVAGWVWEVKDLGGIKFLWIRDRDGIVQITAPKKKVDPELFKLIPKLRSEDVVAVEGVVNFTPKAPLGFEILPEKIVVLNRAETPLPLDPTGKVKAELDTRLDNRFMDLRRPEVMAIFKIRSSVFKAVRDFFHENGFIEIHTPKIIATATEGGTELFPMKYFEEDAFLAQSPQLYKQIMMASGLDRVYEIAPIFRAEEHNTTRHLNEAWSIDSEMAFIEDEEEVMSFLERLVAHAINYVREHNAKELDILNFELEEPKLPFPRVSYDKALEILGDLGKEIPWGEDIDTEGERLLGKYMMENENAPLYFLYQYPSEAKPFYIMKYDNKPEICRAFDLEYRGVEISSGGQREHRHDILVEQIKEKGLNPESFEFYLKAFRYGMPPHGGFGLGAERLIKQMLDLPNIREVILFPRDRRRLTP,val_MD_idx002399,l-malate +val_WT_idx006638,val,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)Cc1cc([O-])cc([O-])c1,MTTVLPPLEDTDGLWAALTEAAASVEKLLATLPEHGARSSAERAEIAAAHDAARALRVRFLDTHADAVYDRLTDHRRVHLRLAELVEAAATAFPGLVPTQQQLAVERSLPQAAKEGHEIDQGIFLRAVLRSPLAGPHLLDAMLRPTPRALELLPEFVRTGEVEMEAVHLERRDGVARLTMCRDDRLNAEDGQQVDDMETAVDLALLDPGVRVGLLRGGVMSHPRYRGKRVFSAGINLKYLSQGGISLVDFLMRRELGYIHKLVRGVLTNDDRPGWWHSPRIEKPWVAAVDGFAIGGGAQLLLVFDRVLASSDAYFSLPAAKEGIIPGAANLRLGRFAGPRVSRQVILEGRRIWAKEPEARLLVDEVVEPDELDAAIERSLTRLDGDAVLANRRMLNLADESPDGFRAYMAEFALMQALRLYGHDVIDKVGRFGGRPPA,val_WT_idx006638,4-hydroxybenzoyl-coa +val_WT_idx008447,val,NCC[C@H](O)C(O)=N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O,MNIKPASEASLKDWLELRNKLWSDSEASHLQEMHQLLAEKYALQLLAYSDHQAIAMLEASIRFEYVNGTETSPVGFLEGIYVLPAHRRSGVATMLIRQAEVWAKQFSCTEFASDAALDNVISHAMHRSLGFQETEKVVYFSKKID,val_WT_idx008447,2-phospho-d-glycerate +val_WT_idx012930,val,O=C1C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]1O,MPRTLANAPIMILNGPNLNLLGQRQPEIYGSDTLADVEALCVKAAATHGGTVDFRQSNHEGELVDWIHEARMDHCGIVINPGAYSHTSVAILDALNTCDGLPVIEVHISNIHKREAFRHHSYVSLRADGVIAGCGVQGYVFGVERVAALAGEGTARA,val_WT_idx012930,no +val_WT_idx006179,val,COc1ccc(CO)cc1O,ALLTDPSQLRGDRTYDYVIVGAGNAGNVIAERISAGPHPKSVLVLEAGVSDEGVLAAQVPFLGPTLTPGTFRRTPFDWNYTVAPQEGLDGRTFPFPRGKMLGGCSSVNYMVHHFGSSEDYNKLARDSGDNGWSWSSIKKYIFKHEKIVPPADNSDTDGKFLPQFHGTGGTVSVSLPGNSQSIDAKVIATTDELPEFPFNPDQGHGNGQVLGMGWTQNSIGEGARSSSSTTYLKEALKRPHVDVLINAHVTKLVTTRKKRGRPVFDKVQFASGPGAPVTTVTARREIILSAGAFGTPQILLLSGIGPKTDLDVLGIPTVIHNPSVGQNLSDHVLLPNIFNVRGQDTLDQIIRGDPNVVPGVLDQWTTSRSGPLANGVTNNLGFFRLPANSSIFNSVSDPATGPTASHWEMIVINFYLNPFGPPIPPAGTFMTLISALISPTSRGFVRLASADPFTAPIIDPKFLTTQFDIFALREAVRATKRFVTASVWNDYVISPWGGLAQTSDEGIDAYVRQQSTTVYHPVGTAAISPRGANYGVVDPDLKLKGAEGVRIADASVWPFLPNAHTQGPVYLLAERAADLILGRA,val_WT_idx006179,alanine +val_MD_idx001299,val,O=C(O)CCC(=O)C(=O)O,MKPLSWSEAFGKGAGRIQASTIAELLKLTQRPGILSFAGGLPAPELFPKEEAAEAAARILREKGEVALQYSPTEGYAPLRAFVAEWIGVRPEEVLITTGSQQALDLVGKVFLDEGSPVLLEAPSYMGAIQAFRLQGPRFLTVPAGEEGPDLDALEEVLKRERPRFLYLIPSFQNPTGGLTPLPARKRLLQMVMERGLVVVEDDAYRELYFGEARLPSLFELAREAGYPGVIYLGSFSKVLSPGLRVAFAVAHPEALQKLVQAKQGADLHTPMLNQMLVHELLKEGFSERLERVRRVYREKAQAMLHALDREVPKEVRYTRPKGGMFVWMELPKGLSAEGLFRRALEENVAFVPGGPFFANGGGENTLRLSYATLDREGIAEGVRRLGRALKGLLALV,val_MD_idx001299,nadph +val_WT_idx012682,val,O=C=O,MSPQTETKASVGFQAGVKDYKLTYYTPEYETKDTDILAAFRVTPQPGVPPEEAGAAVAAESSTGTWTTVWTDGLTSLDRYKGRCYHIEPVVGEENQYIAYVAYPLDLFEEGSVTNMFTSIVGNVFGFKALRALRLEDLRIPTTYSKTFQGPPHGIQVERDKLNKYGRPLLGCTIKPKLGLSAKNYGRACYECLRGGLDFTKDDENVNSQPFMRWRDRFVFCAEAIYKSQAETGEIKGHYLNATAGTCEEMMKRAIFARELGVPIVMHDYLTGGFTANTSLAHYCRDNGLLLHIHRAMHAVIDRQKNHGMHFRVLAKALRMSGGDHIHAGTVVGKLEGEREMTLGFVDLLRDDFIEKDRARGIFFTQDWVSMPGVIPVASGGIHVWHMPALTEIFGDDSVLQFGGGTLGHPWGNAPGAAANRVALEACVQARNEGRDLAREGNEIIRSACKWSPELAAACEIWK,val_WT_idx012682,benzylamine +val_MD_idx004955,val,CC(=O)C(=O)[O-],MATTAAAAAATLSAAATAKTGRKNHQRHHVLPARGRVGAAAVRCSAVSPVTPPSPAPPATPLRPWGPAEPRKGADILVEALERCGVSDVFAYPGGASMEIHQALTRSPVITNHLFRHEQGEAFAASGYARASGRVGVCVATSGPGATNLVSALADALLDSVPMVAITGQVPRRMIGTDAFQETPIVEVTRSITKHNYLVLDVEDIPRVIQEAFFLASSGRPGPVLVDIPKDIQQQMAVPVWDTSMNLPGYIARLPKPPATELLEQVLRLVGESRRPILYVGGGCSASGDELRRFVELTGIPVTTTLMGLGNFPSDDPLSLRMLGMHGTVYANYAVDKADLLLAFGVRFDDRVTGKIEAFASRAKIVHIDIDPAEIGKNKQPHVSICADVKLALQGLNALLDQSTTKTSSDFSAWHNELDQQKREFPLGYKTFGEEIPPQYAIQVLDELTKGEAIIATGVGQHQMWAAQYYTYKRPRQWLSSAGLGAMGFGLPAAAGASVANPGVTVVDIDGDGSFLMNIQELALIRIENLPVKVMVLNNQHLGMVVQWEDRFYKANRAHTYLGNPECESEIYPDFVTIAKGFNIPAVRVTKKSEVRAAIKKMLDTPGPYLLDIIVPHQEHVLPMIPNGGAFKDMILDGDGRTVY,val_MD_idx004955,l-ornithine +val_WT_idx010987,val,O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,MTIIHNPKWWKEATVYQIYPASFKDSNNDGWGDLAGITSKLDYVKELGVDAIWVCPFYDSPQEDMGYDIANYEKVWPRYGTNEDCFQMIEEAHKRGIKVIVDLVINHCSEEHEWFKESRSSKANPKRDWFFWRPPKGYDEKGNPIPPNNWRSFFGGSAWRYDEKTGEFFLHVFALGQPDFNWENEECRKAIYDSSVGYWLRHNVDGFRIDVGSMYSKVEGLPDAPITDPTVPYQKGTEFFINGPRIHEYHKEMHNYMLSQVPEGKEIMTVGEVGIGNEDDFRVYTSAKEGELNMMFNFKHTSVGENPKCKYELIPFTLKDFKLALAESFLFIENTDCWSTIYLENHDQPRSVSRFGSDSPKWREISSKMLATLIISLTGTVFIYQGQELGMPNFKNRKIEQIKCVEGTGTYAAIKRDYGEDSEKMKKFFEALALISRDHGRTPFPWSADEPSAGFSKDAKPWIDMNESFRDGINAEAELKDKNSVFFFWKKALQVRKEHKDILVYGHNFQFIDLDNDKLFMFTKDTDNKKMFAVFNFSSDNTDFSVPDNEASYTMFFGNYANSNGDSRTLQPWEGRLYLLK,val_WT_idx010987,2-amino-p-cresol +val_WT_idx007906,val,O=N[O-],MTKFKLLLAGSLVAIVSMGLLASNINEREKERVALNKTAHSQGIEGKAMSEEWARYYPRQFDSWKKTKESDNITDMLKEKPALVVAWAGYPFSKDYNAPRGHYYALQDNINTLRTGAPVDGKTGPLPSACWTCKSPDVPRIIEQDGELEYFTGKWAKYGDEIVNTIGCYNCHDDKSAELKSKVPYLDRGLSAAGFKTFAESTHQEKRSLVCAQCHVEYYFKKTEWKDDKGVDKTAMVVTLPWSKGISTEQMEAYYDEINFADWTHGISKTPMLKAQHPDWELYKTGIHGQKGVSCADCHMPYTQEGAVKYSDHKVGNPLDNMDKSCMNCHRESEQKLKDIVKQKFERKEFLQDIAFDNIGKAHLETGKAMELGATDAELKEIRTHIRHAQWRADMAIAGHGSFFHAPEEVLRLLASGNEEAQKARIKLVKVLAKYGAIDYVAPDFETKEKAQKLAKVDMEAFIAEKLKFKQTLEQEWKKQAIAKGRLNPESLKGVDEKSSYYDKTKK,val_WT_idx007906,n(omega)-methyl-l-arginine +val_WT_idx014139,val,N[C@@H](CC(=O)O)C(=O)O,MKKVVLLTCTIIVGGQWGDEGKGKIISYICDKDKPSIIARGGVGPNAGHTVNIGGKSYGIRMIPTGFPYKEAKLAIGAGVLVDPEVLLKEVEMLKDFNVKERLIVDYRCGIIEEKHKIMDRKDEHLAKEIGTTGSGCGPANVDRVLRILKQAKDIEELKEFLGDVSEEVNNALDRGENVLIEGTQGTLLSLYYGTYPYVTSKDTTASSFAADVGIGPTKVDEVIVVFKTFPTRVGAGPFPTEMSLEEAESLGIVEYGTVTGRRRRVGYFDFELARKACRLNGATQIALTGLDKYDKECYGVTEYNKLSEKAKEFINKIEEVTGVPVTIISTGPEMHQTIDLRNEL,val_WT_idx014139,dimethylallyl diphosphate +val_WT_idx005336,val,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MGSLSLSSVGLTMVCAPVMGESVDQVVEEMHKAKAQGADVVEVRLDCIKQFQAHQDLEIILKSKPLPVIIVYRPKCEGGLYEGDETARLEALRSALKLGADYVDFELKVAAELMSKQNKLHCGGTKVIVSCFLDGVTPSKEELSNLATHMKATGADIIKIVTSASNITELAGLFHLLSYSQMPVVAYAVGERGLISQLLSPKFGSTLVYGSIEGMAVPGLPTLESLRKTYKVEHINSDTTVFGLISKPVGHSKGPILHNPTLRHMNFNGLYVPMFVDNLKEFFEVYSTPDFAGFSVGFPYKEAVIQFCDEVHPLAQTIGAVNTIVRRPSDGKLIGYNTDCEASVTAMEDALQECRCINGEKSLVSPLAGKEFVLVGAGGAGRALAFGAKTRGARIIIFDIDFERAKMLAHAVSGEARPFGDLPYFQPEKGSILANATPIGMHPNKDRIPVSEASLGVFQLVFDAVYTPRKTTLLKEAEAAGAITVSGVEMFLRQAIGQFNLFTGGEAPKEFMREIVLAKF,val_WT_idx005336,"1-chloro-2,4-dinitrobenzene" +val_WT_idx008571,val,O=C(O)CC(=O)C(=O)O,MALLTAAARLLGTKNASCLVLAARHASASSTNLKDILADLIPKEQARIKTFRQQHGKTVVGQITVDMMYGGMRGMKGLVYETSVLDPDEGIRFRGFSIPECQKLLPKAKGGEEPLPEGLFWLLVTGHIPTEEQVSWLSKEWAKRAALPSHVVTMLDNFPTNLHPMSQLSAAVTALNSESNFARAYAQGISRTKYWELIYEDSMDLIAKLPCVAAKIYRNLYREGSGIGAIDSNLDWSHNFTNMLGYTDHQFTELTRLYLTIHSDHEGGNVSAHTSHLVGSALSDPYLSFAAAMNGLAGPLHGLANQEVLVWLTQLQKEVGKDVSDEKLRDYIWNTLNSGRVVPGYGHAVLRKTDPRYTCQREFALKHLPNDPMFKLVAQLYKIVPNVLLEQGKAKNPWPNVDAHSGVLLQYYGMTEMNYYTVLFGVSRALGVLAQLIWSRALGFPLERPKSMSTEGLMKFVDSKSG,val_WT_idx008571,mg2+ +val_MD_idx002712,val,O=CC(O)CO,MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF,val_MD_idx002712,syringaldazine +val_MD_idx003211,val,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MTVQMEYEKDVKVAALDGKKIAVIGYGSQGHAHAQNLRDSGRDVIIGVRPGKKFDKAKEDGFDTYTVAEATKLADVIMILAPDEIQQELYEAEIAPNLEAGNAVGFAHGFNIHFEFIKVPADVDVFMCAPKGPGHLVRRTYEEGFGVPALYAVYQDATGNAKNIAMDWCKGVGAARVGLLETTYKEETEEDLFGEQAVLCGGLTALIEAGFEVLTEAGYAPELAYFEVLHEMKLIVDLIYEGGFKKMRQSISNTAEYGDYVSGPRVITEQVKENMKAVLADIQNGKFANDFVNDYKAGRPKLTAYREQAANLEIEKVGAELRKAMPFVGKNDDDAFKIYN,val_MD_idx003211,h2o2 +val_MD_idx008869,val,Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](C)C(=O)[C@H](O)[C@H]3O)O2)c(=O)nc1O,MENKVINFKKIIDSRGSLVAIEENKNIPFSIKRVYYIFDTKGEEPRGFHAHKKLEQVLVCLNGSCRVILDDGNIIQEITLDSPAVGLYVGPAVWREMHDFSSDCVMMVLASDYYDETDYIRQYDNFKKYIAKINLEKEG,val_MD_idx008869,l-alanine +val_MD_idx003816,val,CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O,MDTTVPTFSLAELQQGLHQDEFRRCLRDKGLFYLTDCGLTDTELKSAKDLVIDFFEHGSEAEKRAVTSPVPTMRRGFTGLESESTAQITNTGSYSDYSMCYSMGTADNLFPSGDFERIWTQYFDRQYTASRAVAREVLRATGTEPDGGVEAFLDYEPLLRFRYFPQVPEHRSAEEQPLRMAPHHDLSMVTLIQQTPCANGFVSLQAEVGGAFTDLPYRPDAVLVFCGAIATLVTGGQVKAPRHHVAAPRRDQIAGSSRTSSVFFLRPNADFTFSIPLAREYGFDVSLDGETATFQDWIGGNYVNIRRTSKA,val_MD_idx003816,arachidonate +val_WT_idx003877,val,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSSCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MILSQRRMLSSKQLIENLIRYKFHKTPYTRSSIWPFKRNSAVIILLFIGMKGELRVLLTKRSRTLRSFSGDVSFPGGKADYFQETFESVARREAEEEIGLPHDPEVLHKEFGMKLDNLVMDMPCYLSRTFLSVKPMVCFLYKDKLEKHEDKYKVPLDIRKFFGKLNPGETSSLFSVPLNDLVIHLLPEADEDVKSYQAEYFERKEYKLNWGGIKWLIMHYHFHVANNNEMPWLQTIEDLSSSDEDGVDGGIFRFRDLWGLTCKILFDVSCIANGLMDEKLKGELGHEDLIVGLHDYGNQMQPNGRSEWEIGMINGDRNLKYSDVIPEYYMKHLLECRSLW,val_WT_idx003877,h+ +val_MD_idx004602,val,N=C(O)C[C@@H](N)C(=O)O,MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTRDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL,val_MD_idx004602,nadph +val_WT_idx003985,val,O=P(O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,MFWLRGGAQSCRGGETEDRMQRGMWGVGLARRRLSTSLSALPAAARDFVEEAVRLCRPREVLLCDGSEEEGKELLRGLQDDGVLHPLPKYDNCWLARTDPRDVARVESKTVLVTPEQSDAVPPPPPSGGPPQLGNWMSPNAFQAAVQERFPGCMAGRPLYVIPFSMGPPTSPLAKLGVQVTDSPYVVLSMRIMTRVGPAVLQRLDDDFVRCLHSVGRPLPLTEPLVSSWPCDRSPVLVAHIPSERRIVSFGSGYGGNSLLGKKCFALRIASRMAQQQGWLAEHMLILGVTSPSGEKRYMAAAFPSACGKTNLAMMTPSLPGWRIHCVGDDIAWMKFDDEGRLRAINPERGFFGVAPGTSSRTNPNAMATIARNTIFTNVGLRSDGGVYWDGLDEPTEPGVTYTSWLGKPWKHGDPEPCAHPNSRFCAPADQCPIMDPRWDDPEGVPIDAIIFGGRRPRGVPLVVEAFGWRHGVFMGSAMRSEATAAAEHKGGRLMHDPFAMRPFFGYNAGRYLEHWLSTGLRSNARLPRLFHVNWFLRDNEGRFVWPGFGHNARVLAWIFGRIQGRDTARPTPIGWVPKEGDLDLGGLPGVDYSQLFPMEKGFWEEECRQLREYYGENFGADLPRDVMAELEGLEERVRKM,val_WT_idx003985,nad+ +val_WT_idx012702,val,O=C=O,MSPQTETKAGVGFKAGVKDYKLTYYTPEYETKDTDILAAFRVSPQPGVPPEEAGAAVAAESSTGTWTTVWTDGLTSLDRYKGRCYHIEPVAGEDSQWICYVAYPLDLFEEGSVTNMFTSIVGNVFGFKALRALRLEDLRIPPTYSKTFQGPPHGIQVERDKLNKYGRPLLGCTIKPKLGLSAKNYGRACYECLRGGLDFTKDDENVNSQPFMRWRDRFVFCAEAIYKSQAETGEIKGHYLNATAGTCEEMIKRAVFARELGVPIVMHDYLTGGFTANTTLAHYCRDNGLLLHIHRAMHAVIDRQKNHGMHFRVLAKALRMSGGDHIHSGTVVGKLEGEREVTLGFVDLLRDDFIEKDRARGIFFTQDWVSMPGVIPVASGGIHVWHMPALTEIFGDDSVLQFGGGTLGHPWGNAPGAAANRVALEACVQARNEGRDLAREGNEIIRAACKWSPELAAACEVWK,val_WT_idx012702,d-histidine +val_MD_idx002640,val,COc1cc(/C=C/C=O)ccc1O,MDMEQGCKTAHGWAARDASGHLSPYSFSARIQGDADVTIKVLFCGICHTDLHVIKNEWGNAMYPVVPGHEVVGVVTDVGHGVTKFKAGDTVGVGYFVDSCRTCESCSTGHENYCPDLVWTSNGVDHHHHGATTKGGFSDVLVVSQDFVVRVPESLPLDGAAPLLCAGVTVYSPMAQYALNEPGKHLGVVGLGGLGHMAVKFAKAFGMTVTVISSSPGKRDEALGRLGADAFLVSHDAAQMKAAAATLDGIIDTVSAGHQIVPLLALLKPMGQMVVVGAPSTPLELPAYAIITGGKRVAGNGVGSVADCQAMLDFAGEHGVTADIEVVQMDYVNTAIERLEKNDVRYRFVIDVAGSKMEETVA,val_MD_idx002640,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +val_WT_idx000562,val,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MSSRQPFVRLNDGHCIPALGFGTYKPIEVPKSKSLEAANLAIGVGYRHIDTAYAYQIEEEIGQAIQSNIKAGIVKREDMFITTKLWCTCFQPELVRPSLEKSLKKLQLEHVDLFIMHYPVPMKAGDNDFPLDEQGKLLLDTVDFCATWEALEKCKDAGLVKSIGVSNFNHRQLERILNKPGLKYKPVCNQVECHVYNNQSKLLDYCKSKDIVLVAFGALGTQRYKEWVDQDSPVLLNDPVLCGVAKKNKRSPALIALRYLVQRGVVPLAQSFYESEMKENLQVFEFQLSPEDMKILDGLNKNFRYLPAQFFADHPEYPFSEEY,val_WT_idx000562,nad+ +val_WT_idx000667,val,CC(=O)c1ccccc1,MTQRLKDKLAVITGGANGIGRAIAERFAVEGADIAIADLVPAPEAEAAIRNLGRRVLTVKCDVSQPGDVEAFGKQVISTFGRCDILVNNAGIYPLIPFDELTFEQWKKTFEINVDSGFLMAKAFVPGMKRNGWGRIINLTSTTYWLKIEAYTHYISTKAANIGFTRALASDLGKDGITVNAIAPSLVRTATTEASALSAMFDVLPNMLQAIPRLQVPLDLTGAAAFLASDDASFITGQTLAVDGGMVRH,val_WT_idx000667,threitol +val_WT_idx001642,val,Oc1cc(O)c2cc(O)c(-c3cc(O)c(O)c(O)c3)[o+]c2c1,MASIKQIEIEKKKACVIGGTGFVASLLIKQLLEKGYAVNTTVRDLDSANKTSHLIALQSLGELNLFKAELTIEEDFDAPISGCELVFQLATPVNFASQDPENDMIKPAIKGVLNVLKACVRAKEVKRVILTSSAAAVTINELEGTGHVMDETNWSDVEFLNTAKPPTWGYPVSKVLAEKAAWKFAEENNIDLITVIPTLTIGPSLTQDIPSSVAMGMSLLTGNDFLINALKGMQFLSGSISITHVEDICRAHIFVAEKESTSGRYICCAHNTSVPELAKFLSKRYPQYKVPTEFDDFPSKAKLIISSGKLIKEGFSFKHSIAETFDQTVEYLKTQGIK,val_WT_idx001642,nadh +val_MD_idx003357,val,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O,MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTCIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ,val_MD_idx003357,l-tryptophan +val_WT_idx003500,val,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)Cc3cccs3)[C@H]2SC1,MMRKSLCCALLLGISCSALATPVSEKQLAEVVANTITPLMKAQSVPGMAVAVIYQGKPHYYTFGKADIAANKPVTPQTLFELGSISKTFTGVLGGDAIARGEISLDDAVTRYWPQLTGKQWQGIRMLDLATYTAGGLPLQVPDEVTDNASLLRFYQNWQPQWKPGTTRLYANASIGLFGALAVKPSGMPYEQAMTTRVLKPLKLDHTWINVPKAEEAHYAWGYRDGKAVRVSPGMLDAQAYGVKTNVQDMANWVMANMAPENVADASLKQGIALAQSRYWRIGSMYQGLGWEMLNWPVEANTVVEGSDSKVALAPLPVAEVNPPAPPVKASWVHKTGSTGGFGSYVAFIPEKQIGIVMLANTSYPNPARVEAAYHILEALQ,val_WT_idx003500,nitric oxide +val_MD_idx006536,val,CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP(=O)(O)O,MLEQVILFTILMGFLISVLLSPILIPFLRRLKFGQSIREEGPKSHQKKSGTPTMGGVMIILSIIVTTIVMTQKFSEISPEMVLLLFVTLGYGLLGFLDDYIKVVMKRNLGLTSKQKLIGQIIIAVVFYAVYHYYNFATDIRIPGTDLSFDLGWAYFILVLFMLVGGSNAVALTDGLDGLLSGTAAIAFGAFAILAWNQSQYDVAIFSVAVVGAVLGFLVFNAHPAKVFMGDTGSLALGGAIVTIAILTKLEILLVIIGGVFVIETLSVILQVISFKTTGKRIFKMSPLHHHYELVGWSEWRVVVTFWAAGLLLAVLGIYIEVWL,val_MD_idx006536,p-nitrophenyl myristate +val_MD_idx007904,val,CCCCC(=O)C(=O)O,MAPVTIEKFVNQEERHLVSNRSATIPFGEYIFKRLLSIDTKSVFGVPGDFNLSLLEYLYSPSVESAGLRWVGTCNELNAAYAADGYSRYSNKIGCLITTYGVGELSALNGIAGSFAENVKVLHIVGVAKSIDSRSSNFSDRNLHHLVPQLHDSNFKGPNHKVYHDMVKDRVACSVAYLEDIETACDQVDNVIRDIYKYSKPGYIFVPADFADMSVTCDNLVNVPRISQQDCIVYPSENQLSDIINKITSWIYSSKTPAILGDVLTDRYGVSNFLNKLICKTGIWNFSTVMGKSVIDESNPTYMGQYNGKEGLKQVYEHFELCDLVLHFGVDINEINNGHYTFTYKPNAKIIQFHPNYIRLVDTRQGNEQMFKGINFAPILKELYKRIDVSKLSLQYDSNVTQYTNETMRLEDPTNGQSSIITQVHLQKTMPKFLNPGDVVVCETGSFQFSVRDFAFPSQLKYISQGFFLSIGMALPAALGVGIAMQDHSNAHINGGNVKEDYKPRLILFEGDGAAQMTIQELSTILKCNIPLEVIIWNNNGYTIERAIMGPTRSYNDVMSWKWTKLFEAFGDFDGKYTNSTLIQCPSKLALKLEELKNSNKRSGIELLEVKLGELDFPEQLKCWVEAAALKRNKK,val_MD_idx007904,l-arginine +val_WT_idx013839,val,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS,MELIRHTINSFFNERVKKTPNKVAIVFGDDAYTWLELDQISDGIALELLKSDVKKGTHVGIWSLNSPLFMLYFLALAKIGAVTVLINTRCHLSELEDLLDYADVTVLCYGEDSNTLKFLETIEQLDRKRLLLMKKIIAIGKNKKDIPAQCKKKLIEGDDLKLIGNAKKDVFPDDVLGILFTSGTTSAAKGVMLSHFATINIAIETVTQMHWNENDKSCLGIPLFHCFGLSSGFMAGIYAGIEIYLLENYQTIRVLKCVETNQCTIFNGVPTMFMAMIKHPRFKTYNLSLLNSGIIAGSYVNANDYLSICKELKMEKLQMSYGQTEASPSITFSDYEDTILDKSRSVVKMIPHVDLKILVSNQNEIALKGYNTMLGYYKLDEETKKAIDSEGWLHTGDLGYLDADGNLCITGRLKEMIVRGGENISPYEIENQIKNFPYVADVKVIGIEEEVLQEEIAACIVTDGRKKLNETEIREFLSHYLAAYKIPKYFIFLKKFPLNASGKIILAELKDQIKMIINTNKN,val_WT_idx013839,n-acetyl-d-glucosamine +val_MD_idx005701,val,C=C(C)CCOP(=O)(O)OP(=O)(O)O,MFPIKKRKAIKNNNINAAQIPKHIAIIMDGNGRWAKQKKMPRIKGHYEGMQTVKKITRYASDLGVKYLTLYAFSTEDWSRPKDEVNYLMKLPGDFLNTFLPELIEKNVKVETIGFIDDLPDHTKKAVLEAKEKTKHNTGLTLVFALNYGGRKEIISAVQLIAERYKSGEISLDEISETHFNEYLFTANMPDPELLIRTSGEERLSNFLIWQCSYSEFVFIDEFWPDFNEESLAQCISIYQNRHRRFGGL,val_MD_idx005701,atp +val_MD_idx003687,val,Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C,MKKSVDFIGVGTGPFNLSIAALSHQIEELDALFFDEHPHFSWHPGMLVPDCHMQTVFLKDLVSAVAPTNPYSFVNYLVKHKKFYRFLTSRLRTVSREEFSDYLRWAAEDMNNLYFSHTVENIDFDKKRRLFLVQTSQGEYFARNICLGTGKQPYLPPCVKHMTQSCFHASEMNLRRPDLSGKRITVVGGGQSGADLFLNALRGEWGEAAEINWVSRRNNFNALDEAAFADEYFTPEYISGFSGLEEDIRHQLLDEQKMTSDGITADSLLTIYRELYHRFEVLRKPRNIRLLPSRSVTTLESSGPGWKLLMEHHLDQGRESLESDVVIFATGYRSALPQILPSLMPLITMHDKNTFKVRDDFTLEWSGPKENNIFVVNASMQTHGIAEPQLSLMAWRSARILNRVMGRDLFDLSMPPALIQWRSGT,val_MD_idx003687,vetispiradiene +val_WT_idx012353,val,N=c1c2ncn3c2ncn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O,MEDPVFTFGLIADVQYADIEDGENYLRTRRRYYRGSADLLRDAVLQWRRERVQCVVQLGDIIDGHNRRRDASDRALDTVMAELDACSVDVHHVWGNHEFYNFSRPSLLSSRLNSAQRTGTDTGSDLIGDDIYAYEFSPAPNFRFVLLDAYDLSVIGREEESEKHTHSWRILTQHNHNLQDLNLPPVSVGLEQRFVKFNGGFSEQQLQWLDAVLTLSDHKQERVLIFSHLPVHPCAADPICLAWNHEAVLSVLRSHQSVLCFIAGHDHDGGRCTDSSGAQHITLEGVIETPPHSHAFATAYLYEDRMVMKGRGRVEDLTITYS,val_WT_idx012353,nadh +val_WT_idx012177,val,N=C(N)NCCC[C@H](N)C(=O)O,MSAKSRTIGIIGAPFSKGQPRGGVEEGPTVLRKAGLLEKLKEQECDVKDYGDLPFADIPNDSPFQIVKNPRSVGKASEQLAGKVAEVKKNGRISLVLGGDHSLAIGSISGHARVHPDLGVIWVDAHTDINTPLTTTSGNLHGQPVSFLLKELKGKIPDVPGFSWVTPCISAKDIVYIGLRDVDPGEHYILKTLGIKYFSMTEVDRLGIGKVMEETLSYLLGRKKRPIHLSFDVDGLDPSFTPATGTPVVGGLTYREGLYITEEIYKTGLLSGLDIMEVNPSLGKTPEEVTRTVNTAVAITLACFGLAREGNHKPIDYLNPPK,val_WT_idx012177,syringaldehyde +val_WT_idx003073,val,O=P(O)(O)Oc1cccc2ccccc12,MDMWTALLILQALLLPSLADGATPALRFVAVGDWGGVPNAPFHTAREMANAKEIARTVQILGADFILSLGDNFYFTGVQDINDKRFQETFEDVFSDRSLRKVPWYVLAGNHDHLGNVSAQIAYSKISKRWNFPSPFYRLHFKIPQTNVSVAIFMLDTVTLCGNSDDFLSQQPERPRDVKLARTQLSWLKKQLAAAREDYVLVAGHYPVWSIAEHGPTHCLVKQLRPLLATYGVTAYLCGHDHNLQYLQDENGVGYVLSGAGNFMDPSKRHQRKVPNGYLRFHYGTEDSLGGFAYVEISSKEMTVTYIEASGKSLFKTRLPRRARP,val_WT_idx003073,h2o2 +val_MD_idx008339,val,CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O,MATSTETISSLAQPFVHLENPINSPLVKETIRPRNDTTITPPPTQWSYLCHPRVKEVQDEVDGYFLENWKFPSFKAVRTFLDAKFSEVTCLYFPLALDDRIHFACRLLTVLFLIDDVLEHMSFADGEAYNNRLIPISRGDVLPDRTKPEEFILYDLWESMRAHDAELANEVLEPTFVWMRAQTDRARLSIHELGHYLEYREKDVGKALLSALMRFSMGLRLSADELQDMKALEANCAKQLSVVNDIYSYDKEEEASRTGHKEGAFLCSAVKVLAEESKLGIPATKRVLWSMTREWETVHDEIVAEKIASPDGCSEAAKAYMKGLEYQMSGNEQWSKTTRRYN,val_MD_idx008339,mn2+ +val_WT_idx004889,val,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MGLFAGKGVLVTGGARGIGRAIAQAFAREGALVALCDLRPEGKEVAEAIGGAFFQVDLEDERERVRFVEEAAYALGRVDVLVNNAAIAAPGSALTVRLPEWRRVLEVNLTAPMHLSALAAREMRKVGGGAIVNVASVQGLFAEQENAAYNASKGGLVNLTRSLALDLAPLRIRVNAVAPGAIATEAVLEAIALSPDPERTRRDWEDLHALRRLGKPEEVAEAVLFLASEKASFITGAILPVDGGMTASFMMAGRPV,val_WT_idx004889,histamine +val_MD_idx006860,val,N=c1nc(O)c2ncn([C@@H]3O[C@@H]4COP(=O)(O)OC5C(COP(=O)(O)O[C@H]4[C@H]3O)O[C@@H](n3cnc4c(O)nc(=N)[nH]c43)[C@@H]5O)c2[nH]1,MNDLNVLVLEDEPFQRLVAVTALKKVVPGSILEAADGKEAVAILESCGHVDIAICDLQMSGMDGLAFLRHASLSGKVHSVILSSEVDPILRQATISMIECLGLNFLGDLGKPFSLERITALLTRYNARRQDLPRQIEVAELPSVADVVRGLDNGEFEAYYQPKVALDGGGLIGAEVLARWNHPHLGVLPPSHFLYVMETYNLVDKLFWQLFSQGLATRRKLAQLGQPINLAFNVHPSQLGSRALAENISALLTEFHLPPSSVMFEITETGLISAPASSLENLVRLRIMGCGLAMDDFGAGYSSLDRLCEFPFSQIKLDRTFVQKMKTQPRSCAVISSVVALAQALGISLVVEGVASDEQRVRLIELGCSIAQGYLFARPMPEQHFLDYCSGS,val_MD_idx006860,pugnac +val_MD_idx002622,val,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MGEIESYCNKELGPLPTKAPTLSKNVLDLFSLKGKVASVTGSSGGIGWAVAEAYAQAGADVAIWYNDDPADEKAEHLQKTYGVHSKAYKCNISDPKSVEETISQQEKDFGTIDVFVANAGVTWTQGPEIDVDNYDSWNKIISVDLNGVYYCSHNIGKIFKKNGKGSLIITSSISGKIVNIPQLQAPYNTAKAACTHLAKSLAIEWAPFARVNTISPGYIDTDITDFASKDMKAKWWQLTPLGREGLTQELVGGYLYLASNASTFTTGSDVVIDGGYTCP,val_MD_idx002622,guaiacol +val_WT_idx013687,val,N[C@@H](Cc1cccc([N+](=O)[O-])c1)C(=O)O,MSIVNESGSQPVVSRDETLSQIERTSFHISSGKDISLEEIARAARDHQPVTLHDEVVNRVTRSRSILESMVSDERVIYGVNTSMGGFVNYIVPIAKASELQNNLINAVATNVGKYFDDTTVRATMLARIVSLSRGNSAISIVNFKKLIEIYNQGIVPCIPEKGSLGTSGDLGPLAAIALVCTGQWKARYQGEQMSGAMALEKAGISPMELSFKEGLALINGTSAMVGLGVLLYDEVKRLFDTYLTVTSLSIEGLHGKTKPFEPAVHRMKPHQGQLEVATTIWETLADSSLAVNEHEVEKLIAEEMDGLVKASNHQIEDAYSIRCTPQILGPVADTLKNIKQTLTNELNSSNDNPLIDQTTEEVFHNGHFHGQYVSMAMDHLNIALVTMMNLANRRIDRFMDKSNSNGLPPFLCAENAGLRLGLMGGQFMTASITAESRASCMPMSIQSLSTTGDFQDIVSFGLVAARRVREQLKNLKYVFSFELLCACQAVDIRGTAGLSKRTRALYDKTRTLVPYLEEDKTISDYIESIAQTVLTKNSDI,val_WT_idx013687,sucrose +val_MD_idx001416,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKVLVINAGSSALKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,val_MD_idx001416,3-methoxyphenylglyoxal +val_WT_idx008844,val,CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C,MDNQNGRISIALLPFLAHGHISPFFELAKQLAKRNCNVFLCSTPINLSSIKDKDSSASIKLVELHLPSSPDLPPHYHTTNGLPSHLMLPLRNAFETAGPTFSEILKTLNPDLLIYDFNPSWAPEIASSHNIPAVYFLTTAAASSSIGLHAFKNPGEKYPFPDFYDNSNITPEPPSADNMKLLHDFIACFERSCDIILIKSFRELEGKYIDLLSTLSDKTLVPVGPLVQDPMGHNEDPKTEQIINWLDKRAESTVVFVCFGSEYFLSNEELEEVAIGLEISTVNFIWAVRLIEGEKKGILPEGFVQRVGDRGLVVEGWAPQARILGHSSTGGFVSHCGWSSIAESMKFGVPVIAMARHLDQPLNGKLAAEVGVGMEVVRDENGKYKREGIAEVIRKVVVEKSGEVIRRKARELSEKMKEKGEQEIDRALEELVQICKKKKDEQ,val_WT_idx008844,s-ribosyl-l-homocysteine +val_WT_idx001976,val,O=N[O-],MTRIKINARRIFSLLIPFFFFTSVHAEQTAAPAKPVTVEAKNETFAPQHPDQYLSWKATSEQSERVDALAEDPRLVILWAGYPFSRDYNKPRGHAFAVTDVRETLRTGAPKNAEDGPLPMACWSCKSPDVARLIQKDGEDGYFHGKWARGGPEIVNNLGCADCHNTASPEFAKGKPELTLSRPYAARAMEAIGKPFEKAGRFDQQSMVCGQCHVEYYFDGKNKAVKFPWDDGMKVENMEQYYDKIAFSDWTNSLSKTPMLKAQHPEYETWTAGIHGKNNVTCIDCHMPKVQNAEGKLYTDHKIGNPFDNFAQTCANCHTQDKAALQKVVAERKQSINDLKIKVEDQLVHAHFEAKAALDAGATEAEMKPIQDDIRHAQWRWDLAIASHGIHMHAPEEGLRMLGTAMDKAADARTKLARLLATKGITHEIQIPDISTKEKAQQAIGLNMEQIKAEKQDFIKTVIPQWEEQARKNGLLSQ,val_WT_idx001976,l-malate +val_WT_idx004765,val,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MSIIKSYAAKEAGSELELYEYDAGELRPEDVEVQVDYCGICHSDLSMIDNEWGFSQYPLVAGHEVIGRVAALGSAAQEKGVKVGQRVGVGWTARSCGHCDACISGNQINCLEGAVATILNRGGFAEKLRADWQWVIPLPESIDIESAGPLLCGGITVFKPLLMHHITATSRVGVIGIGGLGHIAIKLLHAMGCEVTAFSSNPSKEQEVLAMGADKVVNSRDPDALNALAGQFDLIINTVNVDLDWQPYFEALAYGGHFHTVGAVMKPLPVPAFTLIAGDRSISGSATGTPYELRKLMKFAGRSKVSPTTELFPMSQINEAIQHVRDGKARYRVVLQADF,val_WT_idx004765,s-adenosyl-l-homocysteine +val_WT_idx007908,val,C[N+]1(O)CCOCC1,MNRRDFLKGIASSSFVVLGGSSVLTPLNALAKAGINEDEWLTTGSHFGAFKMKRKNGVIAEVKPFDLDKYPTDMINGIRGMVYNPSRVRYPMVRLDFLLKGHKSNTHQRGDFRFVRVTWDKALTLFKHSLDEVQTQYGPSGLHAGQTGWRATGQLHSSTSHMQRAVGMHGNYVKKIGDYSTGAGQTILPYVLGSTEVYAQGTSWPLILEHSDTIVLWSNDPYKNLQVGWNAETHESFAYLAQLKEKVKQGKIRVISIDPVVTKTQAYLGCEQLYVNPQTDVTLMLAIAHEMISKKLYDDKFIQGYSLGFEEFVPYVMGTKDGVAKTPEWAAPICGVEAHVIRDLAKTLVKGRTQFMMGWCIQRQQHGEQPYWMAAVLATMIGQIGLPGGGISYGHHYSSIGVPSSGAAAPGAFPRNLDENQKPLFDSSDFKGASSTIPVARWIDAILEPGKTIDANGSKVVYPDIKMMIFSGNNPWNHHQDRNRMKQAFHKLECVVTVDVNWTATCRFSDIVLPACTTYERNDIDVYGAYANRGILAMQKMVEPLFDSLSDFEIFTRFAAVLGKEKEYTRNMGEMEWLETLYNECKAANAGKFEMPDFATFWKQGYVHFGDGEVWTRHADFRNDPEINPLGTPSGLIEIFSRKIDQFGYDDCKGHPTWMEKTERSHGGPGSDKHPIWLQSCHPDKRLHSQMCESREYRETYAVNGREPVYISPVDAKARGIKDGDIVRVFNDRGQLLAGAVVSDNFPKGIVRIHEGAWYGPVGKDGSTEGGAEVGALCSYGDPNTLTLDIGTSKLAQACSAYTCLVEFEKYQGKVPKVSSFDGPIEVEI,val_WT_idx007908,4-guanidinobutanoate +val_MD_idx008964,val,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O,MTHPDISVDVLVIGAGPTGLGAAKRLNQIDGPSWMIVDSNETPGGLASTDVTPEGFLYDVGGHVIFSHYKYFDDCLDEALPKEDDWYTHQRISYVRCQGQWVPYPFQNNISMLPKEEQVKCIDGMIDAALEARVANTKPKTFDEWIVRMMGTGIADLFMRPYNFKVWAVPTTKMQCAWLGERVAAPNLKAVTTNVILGKTAGNWGPNATFRFPARGGTGGIWIAVANTLPKEKTRFGEKGKVTKVNANNKTVTLQDGTTIGYKKLVSTMAVDFLAEAMNDQELVGLTKQLFYSSTHVIGVGVRGSRPERIGDKCALYFPEDNCPFYRATIFSNYSPYNQPEASKKLPTMQLADGSRPQSTEAKEGPYWSIMLEVSESSMKPVNQETILADCIQGLVNTEMLKPTDEIVSTYHRRFDHGYPTPTLEREGALTQILPKLQDKDIWSRGRFGSWRYEVGNQDHSFMLGVEAVDNIVNGAVELTLNYPDFVNGRQNTERRLVDGAQVFAKSKAQ,val_MD_idx008964,d-glyceraldehyde 3-phosphate +val_MD_idx001458,val,CC(=O)OP(=O)(O)O,MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTLCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,val_MD_idx001458,5alpha-androstane-3alpha-ol-17-one +val_MD_idx009152,val,O=P([O-])([O-])[O-],MQFEPLFNPKSVAVIGASDRKESVGYAVMNNMIKGGYKGNLYPVGRKPELFGKKCYAKIGQIEEKVDLAVIAIPAKFVPGVCIECGEAGVKGLIIITAGFAEAGEEGKKMCIEIQATCQKYNMRMIGPNCLGIINPRDGVNASFASVMPEAGGVAFISQSGALCTAILDWAANQHVGFSYFVSIGSSIDTDYADLFEFFAKDPKVTSILMYIESIKDAKKFVLRAREFAADKPIILLKAGKSSEGAAAAMSHTGSLAGNDAVYDAVFDRCGCIRVDSICDLWDCAHVLATQNIPQNNRLCIITNAGGPGVISTDRLVSVHGHLAKLSESTMNELNAFLSPFWSHSNPVDVLGDATAGVYQKTLDIVIKDPQIDGVVVVLTPQAMTDPVAVAKSLVEHGPYQKPVLASWMGQSEVEAGVKILEEGKIPNFETPERAVTAFGYIMRHPDIAAKLKEIPKYLDVQVDYEGAKKLIADVVADGRTTFTEYEGKMMFSKYGIPIKGMAKASTEDEAVAEAMKIGTPVVMKILSPDIMQKTDVGGVKVKLTTEEEIRKAYRDIMTSVKEKKPEARIHGVLLEKMVGFKYECIIGCKKDPLFGPVIVFGMGGVTVELYKDTNIALPPIGLQEADRLIDGTKISKLLRGYRGMPACDVEGLKKILVQFSKMIMDFPEISEVDINPLAVSYEEFLVLDAKIVLDKNMIGKEVPKYSHLVIQP,val_MD_idx009152,beta-d-glucose 1-phosphate +val_WT_idx008579,val,O=C(O)C(=O)CF,MTQTNRVIIFDTTLRDGEQSPGAAMTKEEKIRVARQLEKLGVDIIEAGFAAASPGDFEAVNAIAKTITKSTVCSLSRAIERDIRQAGEAVAPAPKKRIHTFIATSPIHMEYKLKMKPKQVIEAAVKAVKIAREYTDDVEFSCEDALRSEIDFLAEICGAVIEAGATTINIPDTVGYSIPYKTEEFFRELIAKTPNGGKVVWSAHCHNDLGLAVANSLAALKGGARQVECTVNGLGERAGNASVEEIVMALKVRHDLFGLETGIDTTQIVPSSKLVSTITGYPVQPNKAIVGANAFSHESGIHQDGVLKHRETYEIMSAESVGWATNRLSLGKLSGRNAFKTKLADLGIELESEEALNAAFARFKELADKKREIFDEDLHALVSDEMGSMNAESYKFISQKISTETGEEPRADIVFSIKGEEKRASATGSGPVDAIFKAIESVAQSGAALQIYSVNAVTQGTESQGETSVRLARGNRVVNGQGADTDVLVATAKAYLSALSKLEFSAAKPKAQGSGTI,val_WT_idx008579,prephenate +val_MD_idx007969,val,O=C([O-])C(=O)c1ccccc1,MASVHGTTYELLRRQGIDTVFGNPGSNELPFLKDFPEDFRYILALQEACVVGIADGYAQASRKPAFINLHSAAGTGNAMGALSNAWNSHSPLIVTAGQQTRAMIGVEALLTNVDAANLPRPLVKWSYEPASAAEVPHAMSRAIHMASMAPQGPVYLSVPYDDWDKDADPQSHHLFDRHVSSSVRLNDQDLDILVKALNSASNPAIVLGPDVDAANANADCVMLAERLKAPVWVAPSAPRCPFPTRHPCFRGLMPAGIAAISQLLEGHDVVLVIGAPVFRYNQYDPGQYLKPGTRLISVTCDPLEAARAPMGDAIVADIGAMASALANLVEESSRQLPTAAPEPAKVDQDAGRLHPETVFDTLNDMAPENAIYLNESTSTTAQMWQRLNMRNPGSYYFCAAGGLGFALPAAIGVQLAEPERQVIAVIGDGSANYSISALWTAAQYNIPTIFVIMNNGTYGALRWFAGVLEAENVPGLDVPGIDFRALAKGYGVQALKADNLEQLKGSLQEALSAKGPVLIEVSTVSPVK,val_MD_idx007969,5-pp-insp5 +val_MD_idx001071,val,CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(O)=N[C@@H](CCCCN)C(O)=N[C@H](C)C(O)=N[C@H](C)C(=O)O)C(=O)O,MPVLNLNDPQAVERYEEFMRQSPYGQVTQDLGWAKVKNNWEPVDVYLEDDQGAIIAAMSMLLGDTPTDKKFAYASKGPVMDVTDVDLLDRLVDEAVKALDGRAYVLRFDPEVAYSDEFNTTLQDHGYVTRNRNVADAGMHATIQPRLNMVLDLTKFPDAKTTLDLYPSKTKSKIKRPFRDGVEVHSGNSATELDEFFKTYTTMAERHGITHRPIEYFQRMQAAFDADTMRIFVAEREGKLLSTGIALKYGRKIWYMYAGSMDGNTYYAPYAVQSEMIQWALDTNTDLYDLGGIESESTDDSLYVFKHVFVKDAPREYIGQIDKVLDPEVYAELVKD,val_MD_idx001071,nadph +val_WT_idx011253,val,OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,MISPLLKTLPLLAAVYAAELDLPNLSALNKRQDNSSASTECSLDQTVAPGNLTLCGNATLFTTFRPKARFIAPEGWMNDPMGLYQRADGSIHAGYQSHPKHIQWGNISQGAAYSSDFTSWTDFNGSEGYKTIWPSQIYDIRGVFDGSIIKEGIDGYPTILYTSTSFGPLGATLNEAEGTETQSLAYTTDDGASWIKLGYGAGQNPVIYEWPETNLTGFRDPYVFQSPRLEALLANTTSITNATGDHFATISGGVHGDGARLFLYRQHTTGEFIKWTYLGPLVTTGYKESYGEWSGNYGINFETAGVTRLNPAGAAWDNGSDTTAVDFVTFGTEQGRADHQNHWPLWAAVDYEVRDNGSIEAVIAYSGVQDWGRSYAYASFPVEGYRQVSVGWIYEDDDNVILAKQFGYQGAFTLFRDLFVKVVENVSPSTPGLFEQASWSTKNSTDGMSVTVTTLGQRVVPETLAAYKGNSTVSTLAPVMLNESAAAYTPFSSQPTDRFYALTGSFEFGLNTTAKAGFRVLASEEEYTDIWFDPASENLTVVRTASSLIKSFGNDTELAKVKLYEIVGAESKTLNLTVFVDGSVIEIYANDEVALSTRAYPWLANSTGAGLLADGTTAGDVVGVSGLELWDGLVDAWPARPANTSQGLVWDGPTAAMYGLFAGY,val_WT_idx011253,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +val_MD_idx000665,val,CCCCCCCCCCCCC/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MWVCSTLWRVRTPARQWRGLLPASGCHGPAASSYSASAEPARVRALVYGHHGDPAKVVELKNLELAAVRGSDVRVKMLAAPINPSDINMIQGNYGFLPELPAVGGNEGVAQVVAVGSNVTGLKPGDWVIPANAGLGTWRTEAVFSEEALIQVPSDIPLQSAATLGVNPCTAYRMLMDFEQLQPGDSVIQNASNSGVGQAVIQIAAALGLRTINVVRDRPDIQKLSDRLKSLGAEHVITEEELRRPEMKNFFKDMPQPRLALNCVGGKSSTELLRQLARGGTMVTYGGMAKQPVVASVSLLIFKDLKLRGFWLSQWKKDHSPDQYKELILTLCDLIRRGQLTAPACSQVPLQDYQSALEASMKPFISSKQILTM,val_MD_idx000665,l-xylulose +val_WT_idx009454,val,N[C@@H](Cc1cnc[nH]1)C(=O)O,MLLAQRRLISLGCRSKPIKTIYSSSKVLGLCTSAKMALKFKNAKRIEGLDSNVWVEFTKLAADPSVVNLGQGFPDISPPSYVKEELSKAAFIDNMNQYTRGFGHPALVKALSCLYGKIYQRQIDPNEEILVAVGAYGSLFNSIQGLVDPGDEVIIMVPFYDCYEPMVRMAGAVPVFIPLRSKPTDGMKWTSSDWTFDPRELESKFSSKTKAIILNTPHNPLGKVYTRQELQVIADLCVKHDTLCISDEVYEWLVYTGHTHVKIATLPGMWERTITIGSAGKTFSVTGWKLGWSIGPAHLIKHLQTVQQNSFYTCATPLQAALAEAFWIDIKRMDDPECYFNSLPKELEVKRDRMVRLLNSVGLKPIVPDGGYFIIADVSSLGADLSDMNSDEPYDYKFVKWMTKHKKLTAIPVSAFCDSKSKPHFEKLVRFCFIKKDSTLDAAEEIFRAWNSQKS,val_WT_idx009454,5-phospho-alpha-d-ribose 1-diphosphate +val_MD_idx001479,val,N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(O)n1,MSLSNKLTLDKLDVKGKRVVMRVDFNVPMKNNQITNNQRIKAAVPSIKFCLDNGAKSVVLMSHLGRPDGVPMPDKYSLEPVAVELKSLLGKDVLFLKDCVGPEVEKACANPAAGSVILLENLRFHVEEEGKGKDASGNKVKAEPAKIEAFRASLSKLGDVYVNDAFGTAHRAHSSMVGVNLPQKAGGFLMKKELNYFAKALESPERPFLAILGGAKVADKIQLINNMLDKVNEMIIGGGMAFTFLKVLNNMEIGTSLFDEEGAKIVKDLMSKAEKNGVKITLPVDFVTADKFDENAKTGQATVASGIPAGWMGLDCGPESSKKYAEAVTRAKQIVWDGPVGVFEWEAFARGTKALMDEVVKATSRGCITIIGGGDTATCCAKWNTEDKVSHVSTGGGASLELLEGKVLPGVDALSNI,val_MD_idx001479,indomethacin +val_WT_idx012254,val,N#CCCC#N,MSQKRIVRAAAVQISPDLEHGEGTLGKVCEAIDRAAREGVQLIVFPETFLPYYPYFSFVRPPVQSGSDHMRLYEQAVVVPGPVTHAVSERARRHAMVVVLGVNERDHGSLYNTQLIFDTDGRLVLKRRKITPTFHERMIWGQGDAAGLKVADTAIGRVGALACWEHYNPLARYALMTQHEEIHCSQFPGSLVGPIFADQIEVTIRHHALESGCFVVNATGWLTDEQIASVTTDPALQKALRGGCNTAIVSPEGQHLAPPLREGEGMVIADLDMSLITKRKRMMDSVGHYARPELLSLAINDRPAATASPMATAFSNYHGSTHHELQRDDAGLEPVVGN,val_WT_idx012254,2-oxoglutarate +val_MD_idx006968,val,O=[N+]([O-])c1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1,MFAFYFLTACISLKGVFGVSPSYNGLGLTPQMGWDNWNTFYCDVSEQLLLDTADRISDLGLKDMGYKYIILDDCWSSGRDSDGFLVADEQKFPNGMGHVADHLHNNSFLFGMYSSAGEYTCAGYPGSLGREEEDAQFFANNRVDYLKYDNCYNKGQFGTPEISYHRYKAMSDALNKTGRPIFYSLCNWGQDLTFYWGSGIANSWRMSGDVTAEFTRPDSRCPCDGDEYDCKYAGFHCSIMNILNKAAPMGQNAGVGGWNDLDNLEVGVGNLTDDEEKAHFSMWAMVKSPLIIGANVNNLKASSYSIYSQASVIAINQDSNGIPATRVWRYYVSDTDEYGQGEIQMWSGPLDNGDQVVALLNGGSVSRPMNTTLEEIFFDSNLGSKKLTSTWDIYDLWANRVDNSTASAILGRNKTATGILYNATEQSYKDGLSKNDTRLFGQKIGSLSPNAILNTTVPAHGIAFYRLRPSS,val_MD_idx006968,o-nitrophenyl-beta-d-galactoside +val_MD_idx008341,val,CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O,MATSTETISSLAQPFVHLENPINSPLVKETIRPRNDTTITPPPTQWSYLCHPRVKEVQDEVDGYFLENWKFPSFKAVRTFLDAKFSEVTCLYFPLALDDRIHFACRLLTVLFLIDDVLEHMSFADGEAYNNRLIPISRGDVLPDRTKPEEFILYDLWESMRAHDAELANEVLEPTFVVMRAQTDRARLSIHELGHYLEYREKDVGKALLSALMRFSMGLRLSADELQDMKALEANCAKQLSVVNDIYSYDKEEEASRTGHKEGAFLCSAVKVLAEESKLGIPATKRVLWSMTREWETVHDEIVAEKIASPDGCSEAAKAYMKGLEYQMSGNEQWSKTTRRYN,val_MD_idx008341,4-hydroxy-2-oxopentanoate +val_WT_idx013307,val,N[C@@H](CCSC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O)C(=O)O,MKKEVTVESFELDHTIVKAPYIRLISEEVGPKGDIITNFDIRLIQPNENAMDTAGLHTIEHLLAKLIRQRIDGLIDCSPFGCRTGFHMIMWGKQDSEKIAQVIKSSLEEIAEGITWEDVPGTTIESCGNYKDHSLHSAKEWAKLILSQGISTDAFERKPI,val_WT_idx013307,1-octanol +val_MD_idx003986,val,O=CCCC(=O)O,MTMMTATQALSVNPATGQTLAAMPWANAQEIEHALSLAASGFKKWKMTSVAQRAQTLRDIGQALRAHAEEMAQCITREMGKPIKQARAEVTKSAALCDWYAEHGPAMLNPEPTLVENQQAVIEYRPLGVILAIMPWNFPLWQVLRGAVPILLAGNSYLLKHAPNVTGCAQMIARILAEAGTPAGVYGWVNANNEGVSQMINDPRIAAVTVTGSVRAGAAIGAQAGAALKKCVLELGGSDPFIVLNDADLELAVKAAVAGRYQNTGQVCAAAKRFIVEEGIAQAFTDRFVAAAAALKMGDPLVEENDLGPMARFDLRDELHQQVQASVAEGARLLLGGEKIAGEGNYYAATVLADVTPDMTAFRQELFGPVAAITVAKDAAHALALANDSEFGLSATIFTADDTLAAEMAARLECGGVFINGYSASDARVAFGGVKKSGFGRALSHFGLHEFCNVQTVWKNRV,val_MD_idx003986,nad+ +val_MD_idx001370,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MQKQHNVVAGVDMGATHIRFCLRTAEGETLHCEKKRTAEVIAPGLVSGIGEMIDEQLRRFNARCHGLVMGFPGLVSKDKRTIISTPNLPLTAADLYDLADKLENTLNCPVEFSRDVNLQLSWDVVENRLTQQLVLAAYLGTGMGFAVWMNGAPWTGAHGVAGELGHIPLGDMTQHCACGNPGCLETNCSGMALRRWYEQQPRNYPLRDLFVHAENAPFVQSLLENAARAIATSINLFDPDAVILGGGVMDMPAFPRETLVAMTQKYLRRPLPHQVVRFIAASSSDFNGAQGAAILAHQRFLPQFCAKAP,val_MD_idx001370,d-xylose +val_MD_idx002549,val,C[N+](C)(C)CC(O)CC(=O)[O-],MSFITKAACVGGGVIGGAWVARFALAGIDVKIFDPHPEAERIIGEVMANAERAYAMLTMAPLPPKGKLTFCKSIEEAVEGADWIQESVPERLELKRGVITKIDAAARPDALIGSSTSGLLPSDLQSEMHHPERMFVAHPYNPVYLLPLVELVGGKKTSKATIERAMQGVEQIGMKGVVIAKEIEGFVGDRLLEALWREALWLIQDDICHTETLDNVMRYSFGMRWAQMGLFETYRIAGGEAGMRHFLAQFGPCLKWPWTKFTDVVDLDDALVEKIGAQSDAQAAGRSIRELERIRDENLVGIMHALKSGNGGEGWGAGKLLADFEAKLWANARKPEADLGDVKPLRILDTKVSAAWVDYNGHMTEHRYLQVFGDTSDGVLRLIGVDLDYVRDGHSYYTVETHIRNLGDEASGEALYSTCQILSSDEKRLHIFSTIYNAATNEAVATAEQMMLHVDSKAGKAVAAPEAVLSKLRAITEAHAQLQTPDGAGRFVGQKRA,val_MD_idx002549,beta-d-glucose +val_WT_idx009464,val,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MMFLRNHNSVGGAIRTAVVLQDLQFIVSNKSSALTGAVSSVHRQQIRTMSSTSNETMHNKFDLPKRYQGSTKSVWVEYIQLAAQYKPLNLGQGFPDYHAPKYALDALAAAANSPDPLANQYTRGFGHPRLVQALSKLYSQLVDRTINPMTEVLVTVGAYEALYATIQGHVDEGDEVIIIEPFFDCYEPMVKAAGGIPRFIPLKPNKTGGTISSADWVLDNNELEALFNEKTKMIIINTPHNPLGKVMDRAELEVVANLCKKWNVLCVSDEVYEHMVFEPFEHIRICTLPGMWERTITIGSAGKTFSLTGWKIGWAYGPEALLKNLQMVHQNCVYTCATPIQEAIAVGFETELKRLKSPECYFNSISGELMAKRDYMASFLAEVGMNPTVPQGGYFMVADWSSLDSKVDLTQETDARKDYRFTKWMTKSVGLQGIPPSAFYSEPNKHLGEDFVRYCFFKKDENLQKAAEILRKWKGSS,val_WT_idx009464,l-glutamine +val_MD_idx009096,val,NCCCC[C@H](N)C(=O)O,MKTAHWADFYAEKIKKEKGPKNLYTVASGITPSGTVHIGNFREVISVDLVARALRDSGSKVRFIYSWDNYDVFRKVPKNMPEQELLTTYLRQAITRVPDTRSHKTSYARANEIEFEKYLPVVGINPEFIDQSKQYTSNAYASQIKFALDHKKELSEALNEYRTSKLEENWYPISVFCTKCNRDTTTVNNYDNHYSVEYSCECGNQESLDIRTTWAIKLPWRIDWPMRWKYEKVDFEPAGKDHHSSGGSFDTSKNIVKIFQGSPPVTFQSDFISIKGRGGKISSSSGDVISLKDVLEVYTPEVTRFLFAATKPNTEFSISFDLDVIKIYEDYDKFERIYYGVEDVKEEKKRAFKRIYELSQPYMPSKRIPYQVGFRHLSVISQIFENNINKILNYLKNVQEDQKDKLINKINCAINWIRDFAPEDFKFSLRSKFDNMEILEENSKKAINELLDFLKKNFEVATEQDIQNEIYKISRENNIEPALFFKQIYKILIDKEKGPKLAGFIKIIGIDRFEKITSKYV,val_MD_idx009096,d-glucose 6-phosphate +val_WT_idx000041,val,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MGTKGKVIKCKAAIAWEAGKPLCIEEVEVAPPKAHEVRIQIIATSLCHTDATVIDSKFEGLAFPVIVGHEAAGIVESIGPGVTNVKPGDKVIPLYAPLCRKCKFCLSPLTNLCGKISNLKSPASDQQLMEDKTSRFTCKGKPVYHFFGTSTFSQYTVVSDINLAKIDDDANLERVCLLGCGFSTGYGAAINNAKVTPGSTCAVFGLGGVGLSAVMGCKAAGASRIIGIDINSEKFVKAKALGATDCLNPRDLHKPIQEVIIELTKGGVDFALDCAGGSETMKAALDCTTAGWGSCTFIGVAAGSKGLTIFPEELIIGRTINGTFFGGWKSVDSIPKLVTDYKNKKFNLDALVTHTLPFDKISEAFDLMNQGKSVRTILIF,val_WT_idx000041,nadh +val_MD_idx002000,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MAELSEQVQNLSINDNNENGYVPPHLRGKPRSARNNSSNYNNNNGGYNGGRGGGSFFSNNRRGGYGNGGFFGGNNGGSRSNGRSGGRWIDGKHVPAPRNEKAEIAIFGVPEDPNFQSSGINFDNYDDIPVDASGKDVPEPITEFTSPPLDGLLLENIKLARATKPTPVQKYSVPIVANGRDLMACAQTGSGKTGGFLFPVLSESFKTGPSPQPESQGSFYQRKAYPTAVIMAPTRELATQIFDEAKKFTYRSWVKACVVYGGSPIGNQLREIERGCDLLVATPGRLNDLLERGKISLANVKYLVLDEADRMLDMGFEPQIRHIVEDCDMTPVGERQTLMFSATFPADIQHLARDFLSDYIFLSVGRVGSTSENITQKVLYVENQDKKSALLDLLSASTDGLTLIFVETKRMADQLTDFLIMQNFRATAIHGDRTQSERERALAAFRSGAATLLVATAVAARGLDIPNVTHVINYDLPSDVDDYVHRIGRTGRAGNTGLATAFFNSENSNIVKGLHEILTEANQEVPSFLKDAMMSAPGSRSNSRRGGFGRNNNRDYRKAGGASAGGWGSSRSRDNSFRGGSGWGSDSKSSGWGNSGGSNNSSWW,val_MD_idx002000,l-malate +val_WT_idx000547,val,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MDSISLRVALNDGNFIPVLGFGTTVPEKVAKDEVIKATKIAIDNGFRHFDSAYLYEVEEEVGQAIRSKIEDGTVKREDIFYTSKLWSTFHRPELVRTCLEKTLKSTQLDYVDLYIIHFPMALQPGDIFFPRDEHGKLLFETVDICDTWEAMEKCKDAGLAKSIGVSNFNCRQLERILNKPGLKYKPVCNQVECHLYLNQSKMLDYCKSKDIILVSYCTLGSSRDKTWVDQKSPVLLDDPVLCAIAKKYKQTPALVALRYQLQRGVVPLIRSFNAKRIKELTQVFEFQLASEDMKALDGLNRNFRYNNAKYFDDHPNHPFTDE,val_WT_idx000547,1-pentanol +val_MD_idx003592,val,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MYDHFNSPSIDILYDYGPFLKKCEMTGGIGSYSAGTPTPRVAIVGAGISGLVAATELLRAGVKDVVLYESRDRIGGRVWSQVFDQTRPRYIAEMGAMRFPPSATGLFHYLKKFGISTSTTFPDPGVVDTELHYRGKRYHWPAGKKPPELFRRVYEGWQSLLSEGYLLEGGSLVAPLDITAMLKSGRLEEAAIAWQGWLNVFRDCSFYNAIVCIFTGRHPPGGDRWARPEDFELFGSLGIGSGGFLPVFQAGFTEILRMVINGYQSDQRLIPDGISSLAARLADQSFDGKALRDRVCFSRVGRISREAEKIIIQTEAGEQRVFDRVIVTSSNRAMQMIHCLTDSESFLSRDVARAVRETHLTGSSKLFILTRTKFWIKNKLPTTIQSDGLVRGVYCLDYQPDEPEGHGVVLLSFTWEDDAQKMLAMPDKKTRCQVLVDDLAAIHPTFASYLLPVDGDYERYVLHHDWLTDPHSAGAFKLNYPGEDVYSQRLFFQPMTANSPNKDTGLYLAGCSCSFAGGWIEGAVQTALNSACAVLRSTGGQLSKGNPLDCINASYRY,val_MD_idx003592,"benzo[a]pyrene-7,8-diol" +val_WT_idx004927,val,C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C,MGIFDGKTAIITGGGKARSIGYGIAVAYAKEGANLALTGRNEQKLLDAKEELERLYGIKVLPLQADVTPDEKSEEVVKETVQKVVDTFGRIDVLINNAQASASGIPLSMHMKDHFDLGIYSGLYAVFYYMRACYPYLKETQGSVINFASGAGLFGNAGQSSYAAAKEGIRGISRVAATEWGKDNINVNVVCPLAMTAQLENFKEAYPEAYEKNLKAVPMGRFGDPEKDIGRVCVHLGSPDLKYMSGETLTLEGGMGQRP,val_WT_idx004927,carbamoyl phosphate +val_MD_idx001661,val,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MVFPAKRFCLVPSMEGVRWAFSCGTWLPSRAEWLLAVRSIQPEEKERIGQFVFARDAKAAMAGRLMIRKLVAEKLNIPWNHIRLQRTAKGKPVLAKDSSNPYPNFNFNISHQGDYAVLAAEPELQVGIDIMKTSFPGRGSIPEFFHIMKRKFTNKEWETIRSFKDEWTQLDMFYRNWALKESFIAAIGVGLGFELQRLEFDLSPLNLDIGQVYKETRLFLDGEEEKEWAFEESKIDEHHFVAVALRKPDGSRHQDVPSQDDSKPTQRQFTILNFNDLMSSAVPMTPEDPSFWDCFCFTEEIPIRNGTKS,val_MD_idx001661,pyruvate +val_WT_idx009364,val,CCC(C)C(=O)C(=O)O,MELEKRLKEKLEAPTLDYEKYFSKKALGMKASEVRELLKLVESSDVISLAGGLPAPETFPVEIIAEITKEVLEKHAAQALQYGTTKGFTPLRLALAEWMRKRYDIPISKVDIMITSGSQQALDLIGRVFINPGDIVVVEAPTYLAALQAFKYYEPEFVQIPLDDEGMRVDLLEEKLQELEKEGKKVKLVYTIPTFQNPAGVTMSEKRRKRLLELASEYDFLIVEDNPYGELRYSGEPVKPIKAWDDEGRVMYLGTFSKILAPGFRIGWIAAEPHLIRKLEIAKQSVDLCTNPFSQVIAWKYVEGGHLDNHIPNIIEFYKPRRDAMLKALEEFMPEGVRWTKPEGGMFVWVTLPEGIDTKLMLEKAVAKGVAYVPGEAFFAHRDVKNTMRLNFTYVPEEKIREGIKRLAETIKEEMKK,val_WT_idx009364,mg2+ +val_WT_idx002883,val,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MVFPAKRFCLVPSMEGVRWAFSCGTWLPSRAEWLLAVRSIQPEEKERIGQFVFARDAKAAMAGRLMIRKLVAEKLNIPWNHIRLQRTAKGKPVLAKDSSNPYPNFNFNISHQGDYAVLAAEPELQVGIDIMKTSFPGRGSIPEFFHIMKRKFTNKEWETIRSFKDEWTQLDMFYRNWALKESFIKAIGVGLGFELQRLEFDLSPLNLDIGQVYKETRLFLDGEEEKEWAFEESKIDEHHFVAVALRKPDGSRHQDVPSQDDSKPTQRQFTILNFNDLMSSAVPMTPEDPSFWDCFCFTEEIPIRNGTKS,val_WT_idx002883,syringaldazine +val_MD_idx006920,val,O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,MKLLVVLSLVAVACNASIVRQQRRFPDDFLFGTATASYQIEGAWDEDGKGENIWDYMVHNTPEVIRDLSNGDIAADSYHNYKRDVEMMRELGLDAYRFSLSWARILPTGMANEVNPAGIAFYNNYIDEMLKYNITPLITLYHWDLPQKLQELGGFANPLISDWFEDYARVVFENFGDRVKMFITFNEPREICFEGYGSATKAPILNATAMGAYLCAKNLVTAHAKAYYLYDREFRPVQGGQCGITISVNWFGPATPTPEDEMAAELRRQGEWGIYAHPIFSAEGGFPKELSDKIAEKSAQQGYPWSRLPEFTEEEKAFVRGTSDLIGVNHYTAFLVSATERKGPYPVPSLLDDVDTGSWADDSWLKSASAWLTLAPNSIHTALTHLNNLYNKPVFYITENGWSTDESRENSLIDDDRIQYYRASMESLLNCLDDGINLKGYMAWSLMDNFEWAEGYIERFGLYEVDFSDPARTRTPRKAAFVYKHIIKHRVVDYEYEPETMVMTIDEGH,val_MD_idx006920,p-nitrophenyl-beta-d-galactoside +val_WT_idx009662,val,O=C(CO)[C@H](O)CO,MTKLFNDPARFTEDMLVGFLDANSRYVVGVPGGVVRAQTTRPGKVAVVIGGGSGHYPAFCGTVGPGFADGAVVGNIFTSPSAEEAASVARAAHSDAGVLLTTGNYAGDVMNFNLAVDQLRSEGIEAQYFAVTDDVASAERGQEAKRRGIAGDFTVFKCASAAAEEGLDLAGVVRVAEAANAATRTLGVAFDGCTLPGADHPLFTVPEGHMGLGLGIHGEPGVSEEKMPTAAGLAATLVDGVLGDRPDAPEKRIAVILNGLGRTKYEELFVVWGEVSRLLRDRGYTIVEPEVGELVTSLDMAGCSLTVMWLDEELERYWAAPADTPAYKKGAAQQHVSGERRSEATARSASSGPKLAELSDEDGRAGARLVARAFDAMAEALADAEEELGRIDAVAGDGDHGRGMVKGSSAAREAAASALSEGAGQGSVLNAAGKAWAAKAGGTSGVLWGALLTALGARLGDTGRPDSSVIAAGVRDAYDALIRLGGAAPGDKTMLDAMLPFTEELERRVAQDESWQSAWRAAADVATEAARATADLRPKIGRARPLAERSVGTPDAGATSLALCARTVADCVTLSTQGEN,val_WT_idx009662,d-glucose +val_MD_idx001783,val,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,MAFPAGFGWAAATAAYQVEGGWDADGKGPCVWDTFTHQGGERVFKNQTGDVACGSYTLWEEDLKCIKQLGLTHYRFSLSWSRLLPDGTTGFINQKGIDYYNKIIDDLLKNGVTPIVTLYHFDLPQTLEDQGGWLSEAIIESFDKYAQFCFSTFGDRVKQWITINEANVLSVLSYDLGMFPPGIPHFGTGGYQAAHNLIKAHARSWHSYDSLFRKKQKGMVSLSLFAVWLEPADPNSVSDQEAAKRAITFHLDLFAKPIFIDGDYPEVVKSQIASMSQKQGYPSSRLPEFTEEEKKMIKGTADFFAVQYYTTRLIKYQENKKGELGILQDAEIEFFPDPSWKNVDWIYVVPWGVCKLLKYIKDTYNNPVIYITENGFPQSDPAPLDDTQRWEYFRQTFQELFKAIQLDKVNLQVYCAWSLLDNFEWNQGYSSRFGLFHVDFEDPARPRVPYTSAKEYAKIIRNNGLEAHL,val_MD_idx001783,nadp+ +val_WT_idx010652,val,CCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MSHTDLTPCTRVLASSGTVPIAEELLARVLEPYSCKGCRYLIDAQYSATEDSVLAYGNFTIGESAYIRSTGHFNAVELILCFNQLAYSAFAPAVLNEEIRVLRGWSIDDYCQHQLSSMLIRKASSRFRKPLNPQKFSARLLCRDLQVIERTWRYLKVPCVIEFWDENGGAASGEIELAALNIP,val_WT_idx010652,isocitrate +val_MD_idx004418,val,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MALEIFEYLEKYDYEQVVFCQDKVSGLKAIIAIHDTTLGPALGGTRMWTYDSEEAAIEDALRLAKGMTYKNAAAGLNLGGAKTVIIGDPRKDKSEAMFRALGRYIQGLNGRYITAVDVGTTVDDMDIIHEETDFVTGISPSFGSSGNPSPVTAYGVYRGMKAAAKEAFGTDNLEGKVIAVQGVGNVAYHLCKHLHAEGAKLIVTDINKEAVQRAVEEFGATAVEPNEIYGVECDIYAPCALGATVNDETIPQLKAKVIAGSANNQLKEDRHGDIIHEMGIVYAPDYVINAGGVINVADELYGYNRERALKRVESIYDTIAKVIEISKRDGIATYVAADRLAEERIASLKNTRSTYLRNGRDIISRR,val_MD_idx004418,o2 +val_WT_idx001056,val,COc1cccc(OC)c1O,MQRRDFLKYSVALGVASALPLWSRAVFAAERPTLPIPDLLTTDARNRIQLTIGAGQSTFGGKTATTWGYNGNLLGPAVKLQRGKAVTVDIYNQLTEETTLHWHGLEVPGEVDGGPQGIIPPGGKRSVTLNVDQPAATCWFHPHQHGKTGRQVAMGLAGLVVIEDDEILKLMLPKQWGIDDVPVIVQDKKFSADGQIDYQLDVMTAAVGWFGDTLLTNGAIYPQHAAPRGWLRLRLLNGCNARSLNFATSDNRPLYVIASDGGLLPEPVKVSELPVLMGERFEVLVEVNDNKPFDLVTLPVSQMGMAIAPFDKPHPVMRIQPIAISASGALPDTLSSLPALPSLEGLTVRKLQLSMDPMLDMMGMQMLMEKYGDQAMAGMDHSQMMGHMGHGNMNHMNHGGKFDFHHANKINGQAFDMNKPMFAAAKGQYERWVISGVGDMMLHPFHIHGTQFRILSENGKPPAAHRAGWKDTVKVEGNVSEVLVKFNHDAPKEHAYMAHCHLLEHEDTGMMLGFTV,val_WT_idx001056,daunorubicin +val_WT_idx010339,val,CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC,MHLMNMVDPDFNSLIELSKSAGDMTKIEPAMLRNFLDESSLSSRGAPVEIKEIKDYKIKLDGRTLNARMYDDNNAKSAILYYHGGGFLFGNIETYDNYCRFLAKESGVKIISIEYRLAPEHKFPDAFNDAYDSFHYIAKKKKDFGIEGRIGVAGDSAGANLAAALCLKCRDGKTEMPAVQVLFYPSLAPDNFSRSFIEYSDNYVLTGKMIRYFGNMYSKNMQDLINPYFSPLVADDFSNLPPAIMVTNEYDPLRDPEETYVKKLREAGVRAVGIRGIGMIHGSATDFEVSDGARNIVKMVARIIPDYL,val_WT_idx010339,"3beta-hydroxy-9beta-pimara-7,15-diene-19,6beta-olide" +val_MD_idx008723,val,O=C(CO)COP(=O)(O)O,MARTFFVGGNFKLNGSKQSIKEIVERLNTASIPENVEVVICPPATYLDYSVSLVKKPQVTVGAQNAYLKASGAFTGENSVDQIKDVGAKWVILGHSERRSYFHEDDKFIADKTKFALGQGVGVILCIGETLEEKKAGKTLDVVERQLNAVLEEVKDWTNVVVAYEPVWAIGTGLAATPEDAQDIHASIRKFLASKLGDKAASELRILSGGSANGSNAVTFKDKADVDGFLVGGASLKPEFVDIINSRN,val_MD_idx008723,n(omega)-(l-arginino)succinate +val_WT_idx003191,val,O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO,MKFFFSSSFLLVFTICIIGCVNLVYTAPTKIGNGYSLIAIEESPDGGLIGYLKVKKKNNIYGPDIPNLQLYVKHETDNRLRIHITDADKQRWEVPYNLLPRESPPSLKQTIGKSRKGQFSLLSNQEYSGNELMFSYTSDPFSFSVKRKSNGQTLFNSSSEDSDPYSNLVFKDQYLEISTKLPKDASLYGLGENTQPHGIKIYPNDPYTLYTTDQSSINLNMDLYGSHPMYMDLRNVNGEAYAHAVLLMNSNGMDVFYRGDSLTYKVIGGVLDFYFFSGPTPLAVVDQYTDFIGRPAPMPYWSFGFHQCRWGYHNLSVIEDVIANYKKAKIPLDVIWNDDDHMDGKKDFTLHPINYPGPKLRAFLEKIHAEGMHYIVINDPGIGVNKSYGTYQRGLANDVFIKYEGKPFLAQVWPGAVHFPDFLNPKTVEWWGDEIRRFHELAPIDGLWIDMNEVSNFCNGLCTIPEGRICPNGTGPGWICCLDCKNVTKTKWDDPPYKINASGIQAPIGYKTIATSATHYNGVREYDAHSLYGFSETIATHKGLQAIEGKRPFILTRATFVGSGHYAAHWTGDNKGTWEDLKYSISTVLNFGIFGVPMVGSDICGFYPAAPPLEELCNRWIQVGAFYPFSRDHANYYSPRQELYQWKSVTKSSRNALGMRYKLLPYLYTLSYEAHKTGAPIVRPLFFTFPNIPELYELSTQFLVGSNVMVSPVLEKAKTKVSALFPPGTWYSLFDMTQVIVTKEPHYRSLDAPLHVVNVHLYQNTILPMQRGGMLTKEARMTPFTIIVAFPLGASEGVAKGNLFLDDDELPEMKLGNGKSTYMDFHATTSNGTVKIWSEVQESKYALDKGWYIEKVTVLGLNGIGGAFDILVDGSKVEDTSKLEFETEEHKFIDKLEEGGHKKSMMLDIKGLELPIGKNFAMSWKMGI,val_WT_idx003191,nitrite +val_MD_idx007816,val,O=C([O-])C(=O)[O-],MKKQNDIPQPIRGDKGATVKIPRNIERDRQNPDMLVPPETDHGTVSNMKFSFSDTHNRLEKGGYAREVTVRELPISENLASVNMRLKPGAIRELHWHKEAEWAYMIYGSARVTIVDEKGRSFIDDVGEGDLFYFPSGLPHSIQALEEGAEFLLVFDDGSFSENSTFQLTDWLAHTPKEVIAANFGVTKEEISNLPGKEKYIFENQLPGSLKDDIVEGPNGEVPYPFTYRLLEQEPIESEGGKVYIADSTNFKVSKTIASALVTVEPGAMRELHWHPNTHEWQYYISGKARMTVFASDGHARTFNYQAGDVGYVPFAMGHYVENIGDEPLVFLEIFKDDHYADVSLNQWLAMLPETFVQAHLDLGKDFTDVLSKEKHPVVKKKCSK,val_MD_idx007816,penicillin g +val_MD_idx003955,val,O=C(O)CCC(=O)C(=O)O,MQNSALKAWLDSSYLSGANQSWIEQLYEDFLTDPDSVDANWRSTFQQLPGTGVKPDQFHSQTREYFRRLAKDASRYSSTISDPDTNVKQVKVLQLINAYRFRGHQHANLDPLGLWQQDKVADLDPSFHDLTEADFQETFNVGSFASGKETMKLGELLEALKQTYCGPIGAEYMHITSTEEKRWIQQRIESGRATFNSEEKKRFLSELTAAEGLERYLGAKFPGAKRFSLEGGDALIPMLKEMIRHAGNSGTREVVLGMAHRGRLNVLVNVLGKKPQDLFDEFAGKHKEHLGTGDVKYLMGFSSDFQTDGGLVHLALAFNPSHLEIVSPVVIGSVRARLDRLDEPSSNKVLPITIHGDAAVTGQGVVQETLNMSKARGYEVGGTVRIVINNQVGFTTSNPLDARSTPYCTDIGKMVQAPIFHVNADDPEAVAFVTRLALDFRNTFKRDVFIDLVCYRRHGHNEADEPSATQPLMYQKIKKHPTPRKIYADKLEQEKVATLEDATEMVNLYRDALDAGDCVVAEWRPMNMHSFTWSPYLNHEWDEEYPNKVEMKRLQELAKRISTVPEAVEMQSRVAKIYGDRQAMAAGEKLFDWGGAENLAYATLVDEGIPVRLSGEDSGRGTFFHRHAVIHNQSNGSTYTPLQHIHNGQGAFRVWDSVLSEEAVLAFEYGYATAEPRTLTIWEAQFGDFANGAQVVIDQFISSGEQKWGRMCGLVMLLPHGYEGQGPEHSSARLERYLQLCAEQNMQVCVPSTPAQVYHMLRRQALRGMRRPLVVMSPKSLLRHPLAVSSLEELANGTFLPAIGEIDELDPKGVKRVVMCSGKVYYDLLEQRRKNNQHDVAIVRIEQLYPFPHKAMQEVLQQFAHVKDFVWCQEEPLNQGAWYCSQHHFREVIPFGASLRYAGRPASASPAVGYMSVHQKQQQDLVNDALNVE,val_MD_idx003955,nadp+ +val_MD_idx001476,val,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MSLSNKLTLDKLDVKGKRVVMRVDFNVPMKNNQITNNQRIKAAVPSIKFCLDNGAKSVVLMSHLGRPDGVPMPDKYSLEPVAVELKSLLGKDVLFLKDCVGPEVEKACANPAAGSVILLENLRFHVEEEGKGKDASGNKVKAEPAKIEAFRASLSKLGDVYVNDAFGTAHRAHSSMVGVNLPQKAGGFLMKKELNYFAKALESPERPFLAILGGAKVADRIQLINNMLDKVNEMIIGGGMAFTFLKVLNNMEIGTSLFDEEGAKIVKDLMSKAEKNGVKITLPVDFVTADKFDENAKTGQATVASGIPAGWMGLDCGPESSKKYAEAVTRAKQIVWNGPVGVFEWEAFARGTKALMDEVVKATSRGCITIIGGGDTATCCAKWNTEDKVSHVSTGGGASLELLEGKVLPGVDALSNI,val_MD_idx001476,p-nitrobenzaldehyde +val_WT_idx005434,val,O=C(O)C(=O)Cc1ccc([O-])c(O)c1,MSKTHQKVVLNGDGTDSPSYAFAMVQQGLAQEFAIIDLNKKHTEGDALDLEDATPFTAPKLVYGADYDTCKDADLVVITAGAPQKPGETRLDLVDKNLKIIKSVVEPVVKSGFQGIFLVAANPVDILTYAVQKFSGFPRNKVVGSGTSLDSARLRVGLSKLFNVSPVDVNANMMAEHGDTEFAAFSSATIGGLPLYDLAEAKGISKDDLYKLEDDVRNKAYAIINSKGATFYGVATALMRISRAILRDENAVLPVGAPMSGEYGLKDIYIGTPAVINANGIAEVLEVPLDEREAKAMADSARTLEEIAKNGMAKIQG,val_WT_idx005434,phosphoenolpyruvate +val_MD_idx003028,val,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MAKIKVEGTVVELDGDEMTRVIWKDIKDRLILPYLDVNLDYYDLGIEHRDETDDQVTIDAAHAIQKHHVGVKCATITPDEARVKEFGLKKMWKSPNGTIRNILGGTIFREPIVMSNVPRLVPGWTKPIVVARHAFGDQYKATDFKVPGAGQLTVTFTPDDGSEPIQHVVYNYGEDGGVAQVQYNVNDSIRGFARACFNYGLMRHYPVYLSTKNTILKAYDGQFKDIFAEVFETEYKDKYAEAGLTYEHRLIDAMVAKSLQWHGGYIWACKNYDGDVQSDSVAQGFGSLGLMTSVLMTPDGQTVESEAAHGTVTDIYRRWQKGEKTSANPIASIFAWTGGLKHRADLDGTPEVRHFAKTLEKVIVDTVEGGQMTKDLAMLIGPDEPWLDTDGFMNALDENLAKALAE,val_MD_idx003028,n-acetyl-l-tryptophanamide +val_WT_idx009214,val,O=S([O-])(O)=S,MPLFNSILDTIGRTPIVRLQRMAPEHTSVYVKVESFNPGGSVKDRLALSVVLDAEAKGLLKPGDTIVECTSGNVGIALAMVAAARGYRFVAVMGDTYSVERRKLIRAYGGKLVLFPGHLGSKGGNLIADELAEKYGWFRARQFDNPANPSYHRETTASEILADFAGKRLDHFVTGFGTTGTLTGVGQMLRVARPEVRVVALEPSNAAMLARGEWSPHQIQGLAPNFVPGVLDRSVIDDLVTMDEVTARDTSRRLAAEEGIFAGISAGATVATALSIAEHAPEGTVLLAMLPDTGERYLSTFLFDGVDEGSDDAWLASLDTGSGL,val_WT_idx009214,l-methionine +val_MD_idx000989,val,N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21,MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAA,val_MD_idx000989,menadione +val_WT_idx005381,val,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MESGGMSKNSTLICVPIMGETIEKMVVDMSKAKTSGADLVEVRLDTLKRFNPRQDLEVLIRKCPLPTLFTYRPKWEGGQYEGDENSRRDALRLAMELGADYVDIELKVAHEFINSIHGRKPEKFKVIVSSHNYQNTPSVEDLGNLVVSIQATGADIVKIATTALEITDVARIFQITVHSQVPVIGLVMGERGLISRILCPKFSGYLTFGSLEPGIVSAPGQPTIKDLLNLYNFRQLGPDTKVFGVIGKPVSHSKSPHLYNEAFKSVGFNGVYVHLLVDDIAKFFHTYSAADFAGFSCTIPHKEAALKCCDEVSPVAKSIGAVNCIIRRPSDGKLFGYNTDYVGAISAIEDGLRDLHKISSTSGSPLAGKLFVVIGAGGAGKALAYGAKEKGARVVIANRTYARARELADAVGGDALSLADLNNFHPENGMILANTTSIGMQPKVDETPISKHALKYYSLVFDAIYTPKITRLLREAQESGATIVTGLEMFIGQAYEQFERFTGLPAPKELFKQFISNLQ,val_WT_idx005381,l-cysteine +val_WT_idx011543,val,NCCCC[C@H](N=C(O)OCc1ccccc1)C(=O)SCc1ccccc1,MGSKRGISSRHHSLSSYEIMFAALFAILVVLCAGLIAVSCLTIKESQRGAALGQSHEARATFKITSGVTYNPNLQDKLSVDFKVLAFDLQQMIDEIFLSSNLKNEYKNSRVLQFENGSIIVVFDLFFAQWVSDENVKEELIQGLEANKSSQLVTFHIDLNSVDILDKLTTTSHLATPGNVSIECLPGSSPCTDALTCIKADLFCDGEVNCPDGSDEDNKMCATVCDGRFLLTGSSGSFQATHYPKPSETSVVCQWIIRVNQGLSIKLSFDDFNTYYTDILDIYEGVGSSKILRASIWETNPGTIRIFSNQVTATFLIESDESDYVGFNATYTAFNSSELNNYEKINCNFEDGFCFWVQDLNDDNEWERIQGSTFSPFTGPNFDHTFGNASGFYISTPTGPGGRQERVGLLSLPLDPTLEPACLSFWYHMYGENVHKLSINISNDQNMEKTVFQKEGNYGDNWNYGQVTLNETVKFKVAFNAFKNKILSDIALDDISLTYGICNGSLYPEPTLVPTPPPELPTDCGGPFELWEPNTTFSSTNFPNSYPNLAFCVWILNAQKGKNIQLHFQEFDLENINDVVEIRDGEEADSLLLAVYTGPGPVKDVFSTTNRMTVLLITNDVLARGGFKANFTTGYHLGIPEPCKADHFQCKNGECVPLVNLCDGHLHCEDGSDEADCVRFFNGTTNNNGLVRFRIQSIWHTACAENWTTQISNDVCQLLGLGSGNSSKPIFPTDGGPFVKLNTAPDGHLILTPSQQCLQDSLIRLQCNHKSCGKKLAAQDITPKIVGGSNAKEGAWPWVVGLYYGGRLLCGASLVSSDWLVSAAHCVYGRNLEPSKWTAILGLHMKSNLTSPQTVPRLIDEIVINPHYNRRRKDNDIAMMHLEFKVNYTDYIQPICLPEENQVFPPGRNCSIAGWGTVVYQGTTANILQEADVPLLSNERCQQQMPEYNITENMICAGYEEGGIDSCQGDSGGPLMCQENNRWFLAGVTSFGYKCALPNRPGVYARVSRFTEWIQSFLH,val_WT_idx011543,"(3,5-dihydroxyphenyl)acetyl-coa" +val_WT_idx000048,val,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1,MSTAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICHTDDHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQNLSINPMLLLTGRTWKGAVYGGFKSKEGIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTVLTF,val_WT_idx000048,nadh +val_WT_idx006232,val,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MRPSSRFVGALAAAASFLPSALAQNNAAVTFTDPDTGIVFNSWGLANGAPQTQGGFTFGVALPSDALTTDATEFIGYLECASADNQGWCGVSMGGPMTNSLLITAWPHEDNVYTSLRFATGYAMPDVYSGDATITQISSSINATHFKLIFRCQNCLQWTHDGASGGASTSAGVLVLGWVQAFPSPGNPTCPDQITLEQHNNGMGIWGAVMDSNVANPSYTEWAAQATKTVEAECDGPSETDIVGVPVPTGTTFDYIVVGGGAGGIPTADKLSEAGKSVLLIEKGIASTAEHGGTLGPEWLEGNDLTRFDVPGLCNQIWVDSKGIACEDTDQMAGCVLGGGTAVNAGLWFKPYSLDWDYLFPSGWKYRDIQAAIGRVFSRIPGTDAPSTDGKRYYQQGFDVLAGGLSAGGWNKVTANSSPDKKNRTFSNAPFMFSGGERGGPLATYLTSAKKRSNFNLWLNTSVKRVIREGGHVTGVEVEPFRTGGYQGIVNVTAVSGRVVLSAGTFGSAKILLRGGIGPADQLEVVKASKIDGPTMISNASWIPLPVGYNLDDHLNTDTVITHPDVAFYDFYEAWNTPIEADKNSYLSSRTGILAQAAPNIGPMMWEEIKGADGIVRQLQWTARVEGSFDTPNGQAMTISQYLGRGATSRGRMTITPSLTTVVSDVPYLKDPNDKEAVIQGIVNLQNALKNVAGLTWTYPNSSITPREYVDNMVVSPSNRRANHWMGTAKIGTDDGRLAGGSAVVDLNTKVYGTDNLFVVDASIFPGTPTTNPSAYIVTAAEHASQRILGLAAPKPVGKWGQCGGRQWTGSFQCVSGTKCEVVNEWYSQCL,val_WT_idx006232,amp +val_WT_idx007694,val,Cc1ncc(COP(=O)(O)O)c(CO)c1O,MTCWLRGVTATFGRPAEWPGYLSHLCGRSAAMDLGPMRKSYRGDREAFEETHLTSLDPVKQFAAWFEEAVQCPDIGEANAMCLATCTRDGKPSARMLLLKGFGKDGFRFFTNFESRKGKELDSNPFASLVFYWEPLNRQVRVEGPVKKLPEEEAECYFHSRPKSSQIGAVVSHQSSVIPDREYLRKKNEELEQLYQDQEVPKPKSWGGYVLYPQVMEFWQGQTNRLHDRIVFRRGLPTGDSPLGPMTHRGEEDWLYERLAP,val_WT_idx007694,asparenomycin a +val_MD_idx003648,val,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MKAIVIGAGIGGLSAAVALKQSGIDCDVYEAVKEIKPVGAAISVWPNGVKCMAHLGMGDIMETFGGPLRRMAYRDFRSGENMTQFSLAPLIERTGSRPCPVSRAELQREMLDYWGRDSVQFGKRVTRCEEDADGVTVWFTDGSSASGDLLIAADGSHSALRPWVLGFTPQRRYAGYVNWNGLVEIDEALAPGDQWTTFVGEGKQVSLMPVSAGRFYFFFDVPLPAGLAEDRDTLRADLSRYFAGWAPPVQKLIAALDPQTTNRIEIHDIEPFSRLVRGRVALLGDAGHSTTPDIGQGGCAAMEDAVVLGAVFRQTRDIAAALREYEAQRCDRVRDLVLKARKRCDITHGKDMQLTEAWYQELREETGERIINGMCDTILSGPLG,val_MD_idx003648,nadph +val_WT_idx007822,val,CN1CCC[C@H]1c1ccc(O)nc1,MTEKIYDAIVVGAGFSGLVAARELSAQGRSVLIIEARHRLGGRTHVVNFLGRPVEIGGAGVHWCQPHVFAEMQRYGFGFKEAPLADLDKAYMVFADGQKIDVPPATFDEEYTTAFEKFCSRSRELFPRPYSPLDNHEVSNLDGVSARDHLESLGLNELQLASMNAELTLYGGAPTTELSYPSFVKFHALASWDTITFTDSEKRYHVQGGTNALCQAIFDDCRADSEFGVPVEAVAQTDNGVTVTLADKRVFRALTCVLTLPTKVYADVRFEPPLPPEKRAFIEHAEMADGAELYVHVRQNLGNTFTFCDDPNPFNAVQTYAYDDELGTILKITIGRQSLINLENFDAIAAEIRKIHGDVEVLEALPYNWAMDEYARTSYPAMRKGWFSRYKDMAKPENRLFFAGSATADGWHEYIDGAIESGIRVGREIRHFMKATA,val_WT_idx007822,cephaloridine +val_WT_idx002477,val,CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O,MSWIKEGELSLWERFCANIIKAGPMPKHIAFIMDGNRRYAKKCQVERQEGHSQGFNKLAETLRWCLNLGILEVTVYAFSIENFKRSKSEVDGLMDLARQKFSRLMEEKEKLQKHGVCIRVLGDLHLLPLDLQELIAQAVQATKNYNKCFLNVCFAYTSRHEISNAVREMAWGVEQGLLDPSDISESLLDKCLYTNRSPHPDILIRTSGEVRLSDFLLWQTSHSCLVFQPVLWPEYTFWNLFEAILQFQMNHSVLQKARDMYAEERKRQQLERDQATVTEQLLREGLQASGDAQLRRTRLHKLSARREERVQGFLQALELKRADWLARLGTASA,val_WT_idx002477,ammonium sulfate +val_MD_idx003798,val,CC1(C)C[C@H]2C=C(C(=O)O)[C@@H]3COC(=O)[C@]4(CO4)[C@]23C1,MTDLPRLPFDNPDIMGIAPQMLALQKEGPIARVGTAGEDAWLVTRYDEVRTLLADRRLRLSNPNPQPSAKSAARAFMVALCAGDDHETEPARHAQMRSLLIPRFSTRRLRLMKTRIEHHVDELLDQLAASAPPVDLHRVLSFRLPTMVVCDLLGVPLADRERFGQWARGTFDQSDNEHSANTFQQVVDYMLELVARKRVEPGDDILSELIAEKDGALSDADIAHLGNAVLLFGYETTIVRIDLGTLLLLRNPVQRAQLAEDPGLAPAAVEEILRLGVGGKGSNALIPRYAHGDITVGETVIRTGDAVMLAIGAANYDDRAFPDGGLFDLTRVRPRSHLAFGHGARHCIGRTLARIELTAVFERLFRRLPDLRLAVPEESLRWQEHRITGGFDEIPVTF,val_MD_idx003798,penicillin g +val_WT_idx010280,val,CCCC(=O)Oc1ccc([N+](=O)[O-])cc1,MIQIENQAVSGIPFLHIVKEENRHRAVPLVIFIHGFTSAKEHNLHIAYLLAEKGFRAVLPEALHHGERGEEMAVEELAGHFWDIVLNEIEEIGVLKNHFEKEGLVDGGRIGLAGTSMGGITTLGALTAYDWIKAGVSLMGSPNYVELFQQQIDHIQSQGIDIDVPEEKVQQLMKRLELRDLSLQPEKLQQRPLLFWHGAKDKVVPYAPTRKFYDTIKSHYSEQPERLQFIGDENADHKVPRAAVLKTIEWFETYL,val_WT_idx010280,2-oxobutyrate +val_WT_idx009969,val,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MPMVAAVEFAKSPAEVLRVGSGFSLAGVDPESTPGYTGVKADGKALLAAQDARLAELQEKLFAEGKFGNPKRLLLILQAMDTAGKGGIVSHVVGAMDPQGVQLTAFKAPTDEEKSHDFLWRIEKQVPAAGMVGVFDRSQYEDVLIHRVHGWADAAELERRYAAINDFESRLTEQGTTIVKVMLNISKDEQKKRLIARLDDPSKHWKYSRGDLAERAYWDDYMDAYSVAFEKTSTEIAPWHVVPANKKWYARIAVQQLLLDALGGLQLDWPKADFDVAAERALVVES,val_WT_idx009969,(-)-menthone +val_WT_idx010291,val,CCCCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1,MDQSKTNQNNQHSVAESAQLKSDETANQPKVEEESSVKQDVQPSKNVNQQDVATQSNERENNDIKGESQTLKASNQHTQSSNSHNQSIGTKDSDSEELDQPLVKLQKPSNDSTYQTQSKAKQDSSKQLPQEKTTKHQIQTTENEQTTNVDSKKANDTQDARQHTQEPKNDTSTSQKNHHQVATKEQSNRSTTRETQKQSANSNQNHQSTHQAQFKNQYPVVFVHGFLGFTGDNQFSLAPKYWGGTKYNIDRNLTNEGYNVHEANIGAFSSNYDRAVELYYYVKGGRVDYGAAHAAKYGHHRYGRTYKGIMRDWEPGKKIHFIGHSMGGQTIRQMEEFLRNGNQEEIEYQRQHGGTISDLFTGGKDNMVASITTLGTPHNGTPAADKIGTRKLVKETINRIGRLSGGKDVDIDLGFSQWGLKQQPNESYIDYAERVSKSKIWNTEDQAVNDLTTQGAEKINQQTSLNPNIVYTTYTGSATHTGPLGNELPNSSEILLLNLTSCIIGKDANKEIRPNDGVVPVISSQHPSNQTFKKVDDHTPATDKGVWQVRPVQHDWDHLDLVGMDAFDLTHTGRELGQFYLGIMDNIMRIEEADGITNK,val_WT_idx010291,hydroxypyruvate +val_MD_idx005111,val,CCCCCCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MTEAAAQPHALPADAPDIAPERDLLSKFDGLIAERQKLLDSGVTDPFAIVMEQVKSPTEAVIRGKDTILLGTYNYMGMTFDPDVIAAGKEALEKFGSGTYGSRMLNGTFHDHMEVEQALRDFYGTTGAIVFSTGYMANLGIISTLAGKGEYVILDADSHASIYDGCQQGNAEIVRFRHNSVEDLDKRLGRLPKEPAKLVVLEGVYSMLGDIAPLKEMVAVAKKHGAMVLVDEAHSMGFFGPNGRGVYEAQGLEGQIDFVVGTFSKSVGTVGGFVVSNHPKFEAVRLACRPYIFTASLPPSVVATATTSIRKLMTAHEKRERLWSNARALHGGLKAMGFRLGTETCDSAIVAVMLEDQEQAAMMWQALLDGGLYVNMARPPATPAGTFLLRCSICAEHTPAQIQTVLGMFQAAGRAVGVIG,val_MD_idx005111,kcl +val_WT_idx007539,val,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MTVDEQVSNYYDMLLKRNAGEPEFHQAVAEVLESLKIVLEKDPHYADYGLIQRLCEPERQLIFRVPWVDDQGQVHVNRGFRVQFNSALGPYKGGLRFHPSVNLGIVKFLGFEQIFKNSLTGLPIGGGKGGSDFDPKGKSDLEIMRFCQSFMTELHRHIGEYRDVPAGDIGVGGREIGYLFGHYRRMANQHESGVLTGKGLTWGGSLVRTEATGYGCVYFVSEMIKAKGESISGQKIIVSGSGNVATYAIEKAQELGATVIGFSDSSGWVHTPNGVDVAKLREIKEVRRARVSVYADEVDGATYHTDGSIWDLKCDIALPCATQNELNGENAKTLADNGCRFVAEGANMPSTPEAVEVFRERDIRFGPGKAANAGGVATSALEMQQNASRDSWSFEYTDERLQVIMKNIFKTCAETAAEYGHENDYVVGANIAGFKKVADAMLAQGVI,val_WT_idx007539,cephalothin +val_WT_idx009945,val,N=C(N)NCC(=O)O,MAEDAAAAPPAVSPNKLAQKLSSAQLTDAKITGFPQFTPAHRSLMSKHLTREVYAQLKELKTSTGYTLDRAIQTGVDNPHLGVGVTAGDEECYELFKPLFDPVIEGWHGYKPDDKHKCDMDPSHVTNAKLPDEFIISTRIRAGRNIRGMPLPPATSRAHRKDVMNLLQSALGDMSGDLAGKFYKLSEMSPEDEQQLITDHFLFQKPGGGTLLEAAGAARDWPAARGIFHNNEKTFLVWCNEEDHMRVISMQDGGDVGAVFERFCRAIKSVEESIKGKGKEFMYNEHLGFIGTCPSNLGTGLRASVMVKLPKLTEDVARFEKICSLLHLQPRGTAGEHSASVGGVYDVSNKQRIGHSEAELVQTMVNGITLLIAMEQKLVAGESIDALIPTEPAAPVVIDAGAPLVASSTSTAVLPSEEDNYPVFTPKHRSLMAKHLTKELYDKLKGKHSSKGYTLDMAIQTGIDNAHLGVGVVAGDEECYEVFKELYDPVIEGWHGFKPDDKHHTDMDVSKLVNAEKIDNAYVQSTRVRAGRNIRGLSLPPGTTRAERLEVENLIATGLATLTDELKGKYYPLSNMTKEEEDQLQKDHFLFQKPGGGTLLTGAGAARDWPSGRGIFHNDQKTFLVWCNEEDHMRVISMQSDGNIVEVFARWVKAVGAVEESIKANGYGFMHNDHLGFIGTCPSNLGTGLRASMFVKLEKLGADPHALEAVCAPLGLQPRGSAGEHSAAVGGMWDISNKARIGKSEVELVQTMIDGVGKLIELEKELEAGKSYEEVLASVGVTPTAH,val_WT_idx009945,n-methylpiperidine +val_MD_idx000778,val,CC(C)C[C@H](N)C(=O)O,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTSTDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,val_MD_idx000778,cortisone +val_MD_idx000675,val,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MVAELTALRDQIDEVDKALLNLLAKRLELVAEVGEVKSRFGLPIYVPEREASMLASRRAEAEALGVPPDLIEDVLRRVMRESYSSENDKGFKTLCPSLRPVVIVGGGGQMGRLFEKMLTLSGYQVRILEQHDWDRAADIVADAGMVIVSVPIHVTEQVIGKLPPLPKDCILVDLASVKNGPLQAMLVAHDGPVLGLHPMFGPDSGSLAKQVVVWCDGRKPEAYQWFLEQIQVWGARLHRISAVENDQNMAFIQALRHFATFAYGLHLAEENVQLEQLLALSSPIYRLELAMVGRLFAQDPQLYADIIMSSERNLALIKRYYKRFGEAIELLEQGDKQAFIDSFRKVEHWFGDYAQRFQSESRVLLRQANDNRQ,val_MD_idx000675,xylitol +val_WT_idx010365,val,O=C(OCc1ccccc1)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MKSTVASALLVLAGTAVQAQSGPWQQCGGIGWQGPFTCVSGHTCQVLNDWYHQCVPGGGPSPPPTSPPPTTPPPTSPPPTSPPPTSPPPTSPPPTSPPPTSPPPTSPPPTSPPPTSPPPTSPPPSSGSCPSTPGGLGSGNQRLPDPFTFHNGNTVTSAADFQCRQREVSSLIQQYELGQFPAPPQSVTSSYSGNTLSITVSDQGRSISFSVSISGGSGSKSPAIIAYGAPSIPVPNGVATIRFNNDDIAAQQSGSSRGQGKFYNLYGSGHSAGAMTAWAWGVARIIDALEKTPAAGIDPTRVGVTGCSRNGKGAMVAGALEPRIALTIPQESGSGGSACWRISNWQGQQGQNVQTPAQIITENVWLGPVFNNHANNVNALPFDHHQLAGLIAPRALYVIENSDMEWLGWTATYGCMAAARTQWEALGALDNFGFSQVGGNQHCSFNSGKQSAELNAFINKFLLQSGGGTTSILRTERNHGSFNLAEWTPWNVPNLR,val_WT_idx010365,nadh +val_MD_idx008797,val,OC1OC[C@H](O)[C@H](O)[C@H]1O,MMLSLRPYELWFVTGSQHLYGEEALKQVEEHSRTIVNELNRDSVFPFPLVFKPIVTTPEEIRNICLEANASEQCAGVVTWMHTFSPAKMWIGGLLELRKPLLHLHTQFNRDIPWDSIDMDFMNLNQSAHGDREYGFIGARMGVARKVVVGHWEDPEVRERLAKWMRTAVAFAESRHLKVARFGDNMREVAVTEGDKVGAQIQFGWSINGYGIGDLVQSIRDVSEQSVNELLDEYAELYDIVPAGRQDGPVRESIREQARIELGLKAFLQDGNFTAFTTTNEDLHGMKQLPGLAVQRLMAEGYGFGGEGDWKTAALVRLMKVMADGKGTSFMEDYTYHFEPGNEMILGAHMLEVCPTIAATRPRIEVHPLSIGGKEDPARLVFDGGEGAAVNASLIDLGHRFRLIVNEVDAVKPEYDMPKLPVARILWKPRPSLRDSAEAWILAGGAHHTSFSFAVTAEQLEDFAEMTGIECVVIKEHTSVSSFKNELRWNEVFWRGR,val_MD_idx008797,n(omega)-(l-arginino)succinate +val_WT_idx005064,val,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MSTSKTVPEKFSGFGVDKTENWNKARFVQYDPKPLLPYDITIKVVACGVCGSDCHTVSGNWGPLNRTDLVVGHEIVGEVIEVGPEVTKHKLGDIVAIGAQSDSCGECDRCKNNNEQYCQKGNVGTYNTPNKKCGGYVTQGGYASHFRVNSHFAARVPANLDVHYAAPLLCGGLTVYSPIVRHAGYDLKEKVIGIVGIGGLGSMAIQIAKALGAKEVVAFSRTSSKKEDAIQLGASKYIATKEDPNWAESNLDTFDMILNCASFGKGVNYNSFLRSLKLGGKYVTVSAPPVDEPITIAPFNLLMGGAIIAGSGIGSMKEADELLKLYADNNLAPWIEKVPISEEGVHKVMDKISVSDVRYRFVLTDFDKAFDSKL,val_WT_idx005064,l-serine +val_WT_idx004203,val,[Mg+2],MSSCINPSTLATSVNGFKCLPLATNRAAIRIMAKNKPVQCLVSTKYDNLTVDRRSANYQPSIWDHDFLQSLNSNYTDETYKRRAEELKGKVKTAIKDVTEPLDQLELIDNLQRLGLAYHFEPEIRNILRNIHNHNKDYNWRKENLYATSLEFRLLRQHGYPVSQEVFSGFKDDKVGFICDDFKGILSLHEASYYSLEGESIMEEAWQFTSKHLKEMMITSNSKEEDVFVAEQAKRALELPLHWKAPMLEARWFIHVYEKREDKNHLLLELAKLEFNTLQAIYQEELKDISGWWKDTGLGEKLSFARNRLVASFLWSMGIAFEPQFAYCRRVLTISIALITVIDDIYDVYGTLDELEIFTDAVARWDINYALKHLPGYMKMCFLALYNFVNEFAYYVLKQQDFDMLLSIKHAWLGLIQAYLVEAKWYHSKYTPKLEEYLENGLVSITGPLIITISYLSGTNPIIKKELEFLESNPDIVHWSSKIFRLQDDLGTSSDEIQRGDVPKSIQCYMHETGASEEVAREHIKDMMRQMWKKVNAYTADKDSPLTRTTAEFLLNLVRMSHFMYLHGDGHGVQNQETIDVGFTLLFQPIPLEDKDMAFTASPGTKG,val_WT_idx004203,fumarate +val_MD_idx002149,val,O=P(O)(O)OC[C@@H](O)[C@@H](O)c1c[nH]c2ccccc12,MTTLLNPYFGEFGGMYVPQILMPALRQLEEAFVSAQKDPEFQAQFNDLLKNYAGRPTALTKCQNITAGTNTTLYLKREDLLHGGAHKTNQVLGQALLAKRIGKTEIIAETGAGQHGVASALASALLGLKCRIYMGAKDVERQSPNVFRMRLMGAEVIPVHSGSATLKDACNEALRDWSGSYETAHYMLGTAAGPHPYPTIVREFQRMIGEETKAQILEREGRLPDAVIACVGGGSNAIGMFADFINETNVGLIGVEPGGHGIETGEHGAPLKHGRVGIYFGMKAPMMQTEDGQIEESYSISAGLDFPSVGPQHAYLNSTGRADYVSITDDEALEAFKTLCLHEGIIPALESSHALAHALKMMRENPDKEQLLVVNLSGRGDKDIFTVHDILKARGEI,val_MD_idx002149,isocitrate +val_WT_idx001402,val,CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,MSPGLLLLGSAVLLAFGLCCTFVHRARSRYEHIPGPPRPSFLLGHLPCFWKKDEVGGRVLQDVFLDWAKKYGPVVRVNVFHKTSVIVTSPESVKKFLMSTKYNKDSKMYRALQTVFGERLFGQGLVSECNYERWHKQRRVIDLAFSRSSLVSLMETFNEKAEQLVEILEAKADGQTPVSMQDMLTYTAMDILAKAAFGMETSMLLGAQKPLSQAVKLMLEGITASRNTLAKFLPGKRKQLREVRESIRFLRQVGRDWVQRRREALKRGEEVPADILTQILKAEEGAQDDEGLLDNFVTFFIAGHETSANHLAFTVMELSRQPEIVARLQAEVDEVIGSKRYLDFEDLGRLQYLSQVLKESLRLYPPAWGTFRLLEEETLIDGVRVPGNTPLLFSTYVMGRMDTYFEDPLTFNPDRFGPGAPKPRFTYFPFSLGHRSCIGQQFAQMEVKVVMAKLLQRLEFRLVPGQRFGLQEQATLKPLDPVLCTLRPRGWQPAPPPPPC,val_WT_idx001402,glucuronate +val_WT_idx004753,val,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSYQSLKNKVVIVTGAGSGIGRAIAKKFALNDSIVVAVELLEDRLNQIVQELRGMGKEVLGVKADVSKKKDVEEFVRRTFETYSRIDVLCNNAGIMDGVTPVAEVSDELWERVLAVNLYSAFYSSRAVIPIMLKQGKGVIVNTASIAGIRGGFAGAPYTVAKHGLIGLTRSIAAHYGDQGIRAVAVLPGTVKTNIGLGSSKPSELGMRTLTKLMSLSSRLAEPEDIANVIVFLASDEASFVNGDAVVVDGGLTVL,val_WT_idx004753,dump +val_MD_idx009157,val,O=P([O-])([O-])[O-],MQFEPLFNPKSVAVIGASDRKESVGYAVMNNMIKGGYKGNLYPVGRKPELFGKKCYAKIGQIEEKVDLAVIAIPAKFVPGVCIECGEAGVKGLIIITAGFAEAGEEGKKMCIEIQATCQKYNMRMIGPNCLGIINPRDGVNASFASVMPEAGGVAFISQSGALCTAILDWAANQHVGFSYFVSIGSSIDTDYADLFEFFAKDPKVTSILMYIESIKDAKKFVLRAREFAADKPIILLKAGKSSEGAAAAMSHTGSLAGNDAVYDAVFDRCGCIRVDSICDLWDCAHVLATQNIPQNNRLCIITNAGGPGVISTDRLVSVHGHLAKLSESTMNELNAFLSPFWSHSNPVDVLGDATAGVYQKTLDIVIKDPQIDGVVVVLTPQAMTDPVAVAKSLVEHGPYQKPVLASWMGQSEVEAGVKILEEGKIPNFETPERAVTAFGYIMRHPDIAAKLKEIPKYLDVQVDYEGAKKLIADVVADGRTTFTEYEGKMMFSKYGIPIKGMAKASTEDEAVAEAMKIGTPVVMKILSPDIMEKTDVGGVKVKLTTEEEIRKAYRDIMTSVKEKKPEARIHGVLLEKMVGFKYECIIGCKKDPLFGPVIVFGMGGVTVELYKDTNIALPPIGLQEADRLIDGTKISKLLRGYRGMPACDVEGLKKILVQFSKMIMDFPEISEVDINPLAVSYEEFLVLDAKIVLDKNMIGKEVPKYSHLVIQP,val_MD_idx009157,alpha-d-glucose 1-phosphate +val_WT_idx007578,val,NCCC[C@H](N)C(=O)O,VPTLQRDVAIVGAGPSGLAAATALRKAGLSVAVIEARDRVGGRTWTDTIDGAVLEIGGQWVSPDQTALISLLDELGLKTFERYREGESVYISSAGERTRYTGDSFPTNETTKKEMDRLIDEMDDLAAQIGAEEPWAHPLARDLDTVSFKQWLINQSDDAEARDNIGLFIAGGMLTKPAHSFSALQAVLMAASAGSFSHLVDEDFILDKRVIGGMQQVSIRMAEALGDDVFLNAPVRTVKWNESGATVLADGDIRVEASRVILAVPPNLYSRISYDPPLPRRQHQMHQHQSLGLVIKVHAVYETPFWREDGLSGTGFGASEVVQEVYDNTNHEDDRGTLVAFVSDEKADAMFELSAEERKATILASLARYLGPKAEEPVVYYESDWGSEEWTRGAYAASFDLGGLHRYGADSRTPVGPIHFSCSDIAAEGYQHVDGAVRMGQRTAADIIARSKA,val_WT_idx007578,ceftazidime +val_WT_idx013373,val,C[C@H](N)C(=O)O,MLKRASFVEVDTASLRHNFSAVKSIVPKDAHIMAVVKANAYGAGAIKASEIFLQEGANYLGVAALDEALELRSHFPKTPILILGYSPNANASMLVDNDLSAMVFSLEQAEVFSQMALKSQKRLKVHLKIDTGMHRLGLEPNFKSIEIIKKIRALKGLEVEGIFTHLSNADAKIKTHAKNQMKAFNAFLEQLLDQKIEFQYRHAYNSAGILSLCNGNENRLLNLYRPGIMLYGFYPSNEMKESCPTILKNVISLKAQIVQIRSVKKGEFIGYGEHFYTNEETLVGVLALGYADGLARALGNRIQVAINNQLAPLIGKVCMDQCFVKLNDIQAKEGDEVILFGDKSAKANDASEIAALLNTIPYETISTLSKRLERVYI,val_WT_idx013373,malonyl-coa +val_WT_idx001752,val,CCCC(=O)C(=O)[O-],MRDVFEMMDRYGHEQVIFCRHPQTGLKAIIALHNTTAGPALGGCRMIPYASTDEALEDVLRLSKGMTYKCSLADVDFGGGKMVIIGDPKKDKSPELFRVIGRFVGGLNGRFYTGTDMGTNPEDFVHAARESKSFAGLPKSYGGKGDTSIPTALGVFHGMRATARFLWGTDQLKGRVVAIQGVGKVGERLLQLLVEVGAYCKIADIDSVRCEQLKEKYGDKVQLVDVNRIHKESCDIFSPCAKGGVVNDDTIDEFRCLAIVGSANNQLVEDRHGALLQKRSICYAPDYLVNAGGLIQVADELEGFHEERVLAKTEAIYDMVLDIFHRAKNENITTCEAADRIVMERLKKLTDIRRILLEDPRNSARR,val_WT_idx001752,nad+ +val_WT_idx010824,val,Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)nc1O,MCPRAARAPATLLLALGAVLWPAAGAWELTILHTNDVHSRLEQTSEDSSKCVNASRCMGGVARLFTKVQQIRRAEPNVLLLDAGDQYQGTIWFTVYKGAEVAHFMNALRYDAMALGNHEFDNGVEGLIEPLLKEAKFPILSANIKAKGPLASQISGLYLPYKVLPVGDEVVGIVGYTSKETPFLSNPGTNLVFEDEITALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHSNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKIEFDERGNVISSHGNPILLNSSIPEDPSIKADINKWRIKLDNYSTQELGKTIVYLDGSSQSCRFRECNMGNLICDAMINNNLRHADETFWNHVSMCILNGGGIRSPIDERNNGTITWENLAAVLPFGGTFDLVQLKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDLSRKPGDRVVKLDVLCTKCRVPSYDPLKMDEVYKVILPNFLANGGDGFQMIKDELLRHDSGDQDINVVSTYISKMKVIYPAVEGRIKFSTGSHCHGSFSLIFLSLWAVIFVLYQ,val_WT_idx010824,3-(2'-methylthio)ethylmalate +val_MD_idx007155,val,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MADCCTPRKKLCWCVLLFFLVAGITGGAIGIYKWHYSGLNRWHGAGSTADFQKIIQERCDTYTQTIRPGSRSRNCQAIRQAFMSAFISKDPCKATKEDYNSLINLAPPTVPCGQQVFWSKTKELAHEYAKRRRLMTLQDTLLGYLADGLRWCGEPGSSDLNIWSCPDWRKDCRTNYLSVFWEVLSERFAESACNTVRVVLNGSLENAFDSMSIFGRVEAPNLRPQVELEAWLVHDTGKPPSDSCSGSSIRKLKSILDGRNVKFRCMDNLSRDQFLQRS,val_MD_idx007155,dansyl-ala-arg +val_MD_idx007091,val,O=P(O)(O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,METKENPWWKKAVVYQIYPKSFKDTTGNGVGDIRGIIEKLDYIKELACDVIWLTPIYQSPQNDNGYDISDYYSIHEEYGTMADFEELLEEAHKRGIKVIMDLVVNHTSTEHRWFKEAASGKENLYRDFYIWKDMKPNGAPPTNWESKFGGSAWEFHAESGQYYLHLYDVTQADLNWENEAVRKKVYEMMHFWFEKGIDGFRLDVINVISKDQRFPDDDEGDGRRFYTDGPRVHEFLNEMNREVFSKYDSMTVGEMSSTTIADCIRYTNPESRELDMVFNFHHLAADYPNGEKWALADFDFLKLKKILSEWQTEMNKGGGWNALFWCNHDQPRIVSRYGDDGKYRKKSAKMLATAIHMLQGTPYIYQGEELGMTNPKFDDISLYRDVESLNMYRILKEAGKPEAEIIEILKAKSRDNSRTPVQWNGEENAGFTAGTPWIPVPDNYKEINAEEALNDPDSIFYHYKKLNELRKEFDIITTGDYQLILEDDQELYAYLRNGADEKLLVINNFYGKETEFQLPDDIDIEGYDAKVLISNDTDLPESFKRFTVKPYQSIVYHLAKPC,val_MD_idx007091,ser-gly +val_MD_idx000808,val,O=O,MKRHYEAVVIGGGIIGSAIAYYLAKENKNTALFESGTMGGRTTSAAAGMLGAHAECEERDAFFDFAMHSQRLYKGLGEELYALSGVDIRQHNGGMFKLAFSEEDVLQLRQMDDLDSVSWYSKEEVLEKEPYASGDIFGASFIQDDVHVEPYFVCKAYVKAAKMLGAEIFEHTPVLHVERDGEALFIKTPSGDVWANHVVVASGVWSGMFFKQLGLNNAFLPVKGECLSVWNDDIPLTKTLYHDHCYIVPRKSGRLVVGATYKPGDWSETPDLGGLESVMKKAKTMLPAIQNMKVDRFWAGLRPGTKDGKPYIGRHPEDSRILFAAGHFRNGILLAPATGALISDLIMNKEVNQDWLHAFRIDRKEAVQI,val_MD_idx000808,nadp+ +val_WT_idx008681,val,CC(O)=N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O,MSEKLTGRVTVPTDVDMIQETKEIAERWGADALRDCDGTDMPDELKKMPAKIYSTYYTTRKDNAWANANPDEVQQVYLMTEFYTAMSQGELRIPLMKHLYKDQLKPNTIHDIKRWWEVVDRTTGEPLVLDAWEYDENNQEVIILNPDHFHDYTVSFLAFIIWDPVHMYNFITNDWQDVEHQITYDVRQPKTQKYVIEKLKRWMKENPDSDVVRFTTFFHQFTLVFNEFAKEKFVDWFGYSASVSPYILEQFEKEVGYKFRPEYIIDQGYHNNTNRVPSKEFRDFQEFQQREVAKLMKVLVDICHDNDKEAMMFLGDHWIGTEPFGEYFKHVGLDAVVGSVGNGTTLRLISDIPGVKYTEGRFLPYFFPDVFHEGGDPIKEAKVNWVTARRAILRKPVDRIGYGGYLKLALDFPEFIQYIEEVCDEFRLLYDNMGGQSPYSHFKVGVLNSWGKIRSWGTHMVAHAIDYKQTYSYAGVLEALSGMPFDVEFISFEDVIKNPVILNECGVVINVGDAYTGPSGGAYWTNEKVSSAVKAFVAQGGGFIGVGEPSACEHQGRYFTLANVLGVNKEIGFSMSTDKYNWDEHSHFITEDSNESINFGEGMKNIYALDGAQILRKDGQDVQMAVNQFGDGRSVYISGIPYSFENSRMLYRAIFWAAGMEQEMKKWYSSNYNVEVNYYPATKKYCIVNNTYEPQETMIYDGLGREYSMKLKANDILWFTFLED,val_WT_idx008681,n(omega)-(l-arginino)succinate +val_WT_idx013074,val,O=C(O)C(=O)CC1(C(=O)O)C=CC(O)C=C1,MAMHTVRLSPATQLHGGISSNLSPPNRKPNNSIVRYGCGSSKRFRIVTVLASLRENDANGRDNSVRAMEVKKIFEDSPLLPKPLSSNQLTESVSNGSRVRVAYQGVRGAYSESAAEKAYPNCEAVPCEEFDTAFEAVERWLVDRAVLPIENSLGGSIHRNYDLLLRHNLHIVGEVKLAVRHCLLANHGVNIEDLRRVLSHPQALAQCENTLTKLGLVREAVDDTAGAAKQIAFENLNDAAAVASEKAAKIYGLNIVAKDIQDDCDNVTRFLMLAREPIIPGTNRLFKTSIVFSLEEGPGVLFKALAVFALRQINLTKIESRPLRKHPLRASGGLKYFDYLFYVDFEASMADEVAQNALRHLEEFATFLRVLGSYPVDTTML,val_WT_idx013074,s-adenosyl-l-methionine +val_MD_idx007441,val,N=C(N)NCCC[C@H](N)C(=O)O,MSSKPKPIEIIGAPFSKGQPRGGVEKGPAALRKAGLVEKLKETEYNVRDHGDLAFVDVPNDSPFQIVKNPRSVGKANEQLAAVVAETQKNGTISVVLGGDHSMAIGSISGHARVHPDLCVIWVDAHTDIYTPLTTSSGNLHGQPVAFLLKELKGKFPDVPGFSWVTPCISAKDIVYIGLRDVDPGEHYIIKTLGIKYFSMTEVDKLGIGKVMEETFSYLLGRKKRPIHLSFDVDGLDPVFTPATGTPVVGGLSYREGLYITEEIYKTGLLSGLDIMEVNPTLGKTPEEVTRTVNTAVALTLSCFGTKREGNHKPETDYLKPPK,val_MD_idx007441,cefotaxime +val_WT_idx011919,val,CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(=N)[nH]1,MFKLLSKLLVYLTASIMAIASPLAFSVDSSGEYPTVSEIPVGEVRLYQIADGVWSHIATRSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEVEGSEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYPEAQFVIPGHGLPGGLDLLKHTTNVVKAHTNRSVVE,val_WT_idx011919,catechol +val_WT_idx007770,val,COc1ccc(C2=NCCCC2)cc1,MGDNRTPVTVIGLGLMGQALAAAFLEAGHTTTVWNRSAGKAEQLVSQGAVQAATPADAVAASELVVVCLSTYDNMHDVIGSLGESLRGKVIVNLTSGSSDQGRETAAWAEKQGVEYLDGAIMITPPGIGTETAVLFYAGTQSVFEKYEPALKLLGGGTTYLGTDHGMPALYDVSLLGLMWGTLNSFLHGVAVVETAGVGAQQFLPWAHMWLEAIKMFTADYAAQIDAGDGKFPANDATLETHLAALKHLVHESEALGIDAELPKYSEALMERVISQGHAKNSYAAVLKAFRKPSE,val_WT_idx007770,imipenem +val_WT_idx002859,val,C[C@](O)(CO)[C@H](O)COP(=O)(O)O,MATTHLDVCAVVPAAGFGRRMQTECPKQYLSIGNQTILEHSVYALLAHPRVKRVVIAISPGDSRFAQLPLANHPQITVVDGGDERADSVLAGLKAAGDAQWVLVHDAARPCLHQDDLARLLALSETSRTGGILAAPVRDTMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGAAITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT,val_WT_idx002859,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +val_WT_idx014052,val,O=C(O)c1ccccc1[O-],MTTDFTPWPEALAAQYRQLGYWQDKTLLDYLQQSAERTPNALALVGDNQQWRYQAMLERIEQLAAGFTELGLGCGDNVVLQLGNVAEFYLCFFALLRQGIRPILALPAHRLAEIRYFCQHSQAKAYLIDGAQRPFDYQALAQELLACCPTLQTVIVRGQTRVTDPKFIELASCYSASSCQANADPNQIAFFQLSGGTTDTPKLIPRTHNDYAYSVTASVEICRFDQHTRYLCVLPAAHNFPLSSPGALGVFWAGGCVVLSQDASPQHAFKLIEQHKITVTALVPPLALLWMDHAEKSTYDLSSLHFVQVGGAKFSEAAARRLPKALGCQLQQVFGMAEGLVNYTRLDDSAELIATTQGRPISAHDQLLVVDEQGQPVASGEEGYLLTQGPYTIRGYYRADQHNQRAFNAQGFYITGDKVKLSSEGYVIVTGRAKDQINRGGEKIAAEEVENQLLHHPAVHDAALIAISDEYLGERSCAVIVLKPEQSVNTIQLKRFLHQAGLADYKIPDQIQFIDQLPKTSVGKIDKNALRRRFDTLGLALMS,val_WT_idx014052,5-methyluridine +val_MD_idx003380,val,CC(C)c1ccc(O)cc1,MSKTQEFRPLTLPPKLSLSDFNEFIQDIIRIVGSENVEVISSKDQIVDGSYMKPTHTHDPHHVMDQDYFLASAIVAPRNVADVQSIVGLANKFSFPLWPISIGRNSGYGGAAPRVSGSVVLDMGKNMNRVLEVNVEGAYCVVEPGVTYHDLHNYLEANNLRDKLWLDVPELGGGSVLGNAVERGVGYTPYGDHWMMHSGMEVVLANGELLRTGMGALPDPKRPETMGLKPEDQPWSKIAHLFPYGFGPYIDGLFSQSNMGIVTKIGIWLMPNPRGYQSYLITLPKDGDLKQAVDIIRPLRLGMALQNVPTIRHILLDAAVLGDKRSYSSRTEPLSDEELDKIAKQLNLGRWNFYGALYGPEPIRRVLWETIKDAFSAIPGVKFYFPEDTPENSVLRVRDKTMQGIPTYDELKWIDWLPNGAHLFFSPIAKVSGEDAMMQYAVTKKRCQEAGLDFIGTFTVGMREMHHIVCIVFNKKDLIQKRKVQWLMRTLIDDCAANGWGEYRTHLAFMDQIMETYNWNNSSFLRFNEVLKNAVDPNGIIAPGKSGVWPSQYSHVTWKL,val_MD_idx003380,l-tryptophan +val_WT_idx008050,val,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MPREIRLPESSVVVRPAPMESATYSQSSRLQAAGLSPAITLFEKAAQTVPLPDAPQPVVIADYGVATGHNSLKPMMAAINALRRRIREDRAIMVAHTDVPDNDFTALFRTLADDPDSYLHHDSASFASAVGRSFYTQILPSNTVSLGWSSWAIQWLSRIPAGAPELTDHVQVAYSKDERARAAYAHQAATDWQDFLAFRGRELCPGGRLVVLTMALDEHGHFGYRPMNDALVAALNDQVRDGLLRPEELRRMAIPVVARAEKDLRAPFAPRGWFEGLTIEQLDVFNAEDRFWAAFQSDGDAESFGAQWAGFARAALFPTLAAALDCGTGDPRATAFIEQLEASVADRLASQPEPMRIPLASLVLAKRA,val_WT_idx008050,4-chlorobenzoyl-coa +val_WT_idx008439,val,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O,MTTTNEIRVAEVADAGVVAKLLRDFNTEFDTPVPEGLEERFAQIIAHDDAFVLLAGDIGFAYVTLRPSPYYDGPVAMLDELYVAPAHRNRGVGTALLQRVFEEIRKHSAGELQINVDEVDTDARRFYERHGLTNIEQGSRMLLYIREL,val_WT_idx008439,2-phospho-d-glycerate +val_MD_idx008060,val,N#CC(O)c1ccccc1,MAFAHFVLIHTICHGAWIWHKLKPLLEALGHKVTALDLAASGVDPRQIEEIGSFDEYSEPLLTFLEALPPGEKVILVGESCGGLNIAIAADKYCEKIAAAVFHNSVLPDTEHCPSYVVDKLMEVFPDWKDTTYFTYTKDGKEITGMKLGFTLLRENLYTLCGPEEYELAKMLTRKGSLFQNILAKRPFFTKEGYGSIKKIYVWTDQDEIFLPEFQLWQIENYKPDKVYKVEGGDHKLQLTKTKEIAEILQEVADTYN,val_MD_idx008060,pyruvate +val_WT_idx000002,val,CC=O,MLRLTSARSIVSPLRKGAFGSIRTLATSVPETQKGVIFYENGGKLEYKDIPVPKPKPNEILINVKYSGVCHTDLHAWKGDWPLPTKLPLVGGHEGAGVVVAMGENVKGWNIGDFAGIKWLNGSCMSCEYCELSNESNCPDADLSGYTHDGSFQQYATADAVQAARIPKGTDLAEVAPILCAGVTVYKALKSANLKAGDWVAISGAAGGLGSLAVQYAKAMGYRVVGIDGGEEKGKLVKQLGGEAFVDFTKTKDMVAEIQEITNGGPHGVINVSVSEAAMNASTQFVRPTGTVVLVGLPAGAVIKSEVFSHVVKSINIKGSYVGNRADTREAINFFANGHVHSPIKVVGLSELPKVYELMEQGKILGRYVVDTSN,val_WT_idx000002,nad+ +val_MD_idx004537,val,N=C(O)C[C@@H](N)C(=O)O,MAKIVVIGAGVAGLTTALQLLRKGHEVTIVSEFTPGDLSIGYTSPWAGANWLTFYDGGKLADYDAVSYPILRELARSSPEAGIRLISQRSHVLKRDLPKLEVAMSAICQRNPWFKNTVDSFEIIEDRSRIVHDDVAYLVEFRSVCIHTGVYLNWLMSQCLSLGATVVKRRVNHIKDANLLHSSGSRPDVIVNCSGLFARFLGGVEDKKMYPIRGQVVLVRNSLPFMASFSSTPEKENEDEALYIMTRFDGTSIIGGCAQPNNWSSEPDPSLTHRILSRALDRFPELTKDGPLDIVRECVGHRPGREGGPRVELEKIPGVGFVVHNYGAAGAGYQSSYGMADEAVSYVERALTRPNL,val_MD_idx004537,1-pyrroline-2-carboxylate +val_MD_idx005436,val,OC[C@@H]1CC[C@H](n2cnc3c(O)ncnc32)O1,MENGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYGEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMAEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGMSTVPEVIVARHCGLRVFGFSLITNKVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLPDKAS,val_MD_idx005436,phosphoenolpyruvate +val_MD_idx002638,val,COc1cc(/C=C/C=O)cc(OC)c1O,MDMEQGCKTAHGWAARDASGHLSPYSFSARIQGDADVTIKVLFCGICHTDLHVIKNEWGNAMYPVVPGHEVVGVVTDVGHGVTKFKAGDTVGVGYFVDSCRTCESCSTGHENYCPDLVLTSNGVDHHHHGATTKGGFSDVLVVSQDFVVRVPESLPLDGAAPLLCAGVTVYSPMAQYALNEPGKHLGVVGLGGLGHMAVKFAKAFGMTVTVISSSPGKRDEALGRLGADAFLVSHDAAQMKAAAATLDGIIDTVSAGHQIVPLLALLKPMGQMVVVGVPSTPLELPAYAIITGGKRVAGNGVGSVADCQAMLDFAGEHGVTADIEVVQMDYVNTAIERLEKNDVRYRFVIDVAGSKMEETVA,val_MD_idx002638,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +val_WT_idx003300,val,O=[N+]([O-])c1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1,ANTKNREPKVSSVFLCFSIFYVTVLLNCNHVYGQTSTVFACDVAKNTNVSSYGFCDNSLSVEDRVSDLVKRLTLQEKIGNLGNSAVEVSRLGIPKYEWWSEALHGVSNIGPGTHFSSLVPGATNFPMPILTAASFNTSLFQAIGSVVSNEARAMYNVGLAGLTYWSPNINIFRDPRWGRGQETPGEDPLLSSKYAAGYVKGLQQTDDGDSDKLKVAACCKHYTAYDVDNWKGVQRYTFDAVVSQQDLDDTFQPPFKSCVIDGNVASVMCSYNKVNGKPTCADPDLLKGVIRGKWKLNGYIVSDCDSVEVLYKDQHYTKTPEEAAAKTILSGLDLDCGSYLGQYTGGAVKQGLVDEASITNAVSNNFATLMRLGFFDGDPSKQPYGNLGPKDVCTPENQELAREAARQGIVLLKNSPRSLPLSSKAIKSLAVIGPNANATRVMIGNYEGIPCKYTSPLQGLTAFVPTSYAPGCPDVQCANAQIDDAAKIAASADATIIVVGANLAIEAESLDRVNILLPGQQQQLVNEVANVSKGPVILVIMSGGGMDVSFAKTNDKITSILWVGYPGEAGGAAIADVIFGSYNPSGRLPMTWYPQSYVEKVPMTNMNMRADPATGYPGRTYRFYKGETVFSFGDGMSFGTVEHKIVKAPQLVSVPLAEDHECRSLECKSLDVADKHCQNLAFDIHLSVKNMGKMSSSHSVLLFFTPPNVHNAPQKHLLGFEKVQLAGKSEGMVRFKVDVCNDLSVVDELGNRKVPLGDHMLHVGNLKHSLSVRI,val_WT_idx003300,quercetin +val_MD_idx004066,val,O=CCCC(=O)O,MTLGHMVQKAKESSGDVTPKKYNIFLASKPVDGDRKWLDVTNKYTNDVAAKVPQATHKDIDDAIDAAVAAAPAMAAMGAYERKAVLEKVVAELKNRFEEIAQTLTMESGKPIKDARGEVTRTIDTFQVAAEESVRIYGEHIPLDISARNKGLQGIVKKFPIGPVSMVSPWNFPLALVAHKVAPAIAVGCPFVLKPASRTPLSALILGEILHKIEELPLGAFSILPVSREDADMFTVDERFKLLTFTGSGPIGWDMKARAGKKKVVMELGGNAPCIVDDYVPDLDYTIQRLINGGFYQGGQSCIHMQRLYVHERLYDEVKEGFVAAVKKLKMGNPFEEDTYLGPMISESAAKGIEDWVKEAVAKGGKLLTGGNRKGAFIEPTVIEDVPIEANARKEEIFGPVVLLYKYSDFKEAVKECNNTHYGLQSGIFTKDLNKAFYAFEHMEVGGVILNDSPALRVDSQPYGGLKDSGIQREGVKYAMDDMLETKVLVMRNVGTL,val_MD_idx004066,coenzyme a +val_MD_idx005628,val,O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1,MDFYYLPGSAPCRAVQMTAAAVGVELNLKLTNLMAGEHMKPEFLKLNPQHCIPTLVDEDGFVLWESRAIQIYLVEKYGAHDADLAERLYPSDPRRRAVVHQRLFFDVAVLYQRFAEYYYPQIFGQKVPVGDPGRLRSMEQALEFLNTFLEGEQYVAGGDDPTIADLSILATIATYEVAGYDLRRYENVQRWYERTSAIVPGADKNVEGAKVWGRYFTQK,val_MD_idx005628,atp +val_WT_idx000688,val,C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAHVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY,val_WT_idx000688,nadph +val_WT_idx004270,val,C[N+](C)(C)[C@@H](Cc1cnc(S(=O)C[C@H](N)C(=O)O)[nH]1)C(=O)O,MVATTVELPLQQKADAAQTVTGPLPFGNSLLKEFVLDPAYRNLNHGSFGTIPSAIQQKLRSYQTAAEARPCPFLRYQTPVLLDESRAAVANLLKVPVETVVFVANATMGVNTVLRNIVWSADGKDEILYFDTIYGACGKTIDYVIEDKRGIVSSRCIPLIYPAEDDDVVAAFRDAIKKSREEGKRPRLAVIDVVSSMPGVRFPFEDIVKICKEEEIISCVDGAQGIGMVDLKITETDPDFLISNCHKWLFTPRGCAVFYVPVRNQHLIRSTLPTSHGFVPQVGNRFNPLVPAGNKSAFVSNFEFVGTVDNSPFFCVKDAIKWREEVLGGEERIMEYMTKLAREGGQKVAEILGTRVLENSTGTLIRCAMVNIALPFVVGEDPKAPVKLTEKEEKDVEGLYEIPHEEANMAFKWMYNVLQDEFNTFVPMTFHRRRFWARLSAQVYLEMSDFEWAGKTLKELCERVAKGEYKESA,val_WT_idx004270,fumarate +val_MD_idx001654,val,N=c1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O3)c2[nH]1,MKEFYLTVEQIGDSIFERYIDSNGRERTREVEYKPSLFAHCPESQATKYFDIYGKPCTRKLFANMRDASQWIKRMEDIGLEALGMDDFKLAYLSDTYNYEIKYDHTKIRVANFDIEVTSPDGFPEPSQAKHPIDAITHYDSIDDRFYVFDLLNSPYGNVEEWSIEIAAKLQEQGGDEVPSEIIDKIIYMPFDNEKELLMEYLNFWQQKTPVILTGWNVESFAIPYVYNRIKNIFGESTAKRLSPHRKTRVKVIENMYGSREIITLFGISVLDYIDLYKKFSFTNQPSYSLDYISEFELNVGKLKYDGPISKLRESNHQRYISYNIIAVYRVLQIDAKRQFINLSLDMGYYAKIQIQSVFSPIKTWDAIIFNSLKEQNKVIPQGRSHPVQPYPGAFVKEPIPNRYKYVMSFDLTSLYPSIIRQVNISPETIAGTFKVAPLHDYINAVAERPSDVYSCSPNGMMYYKDRDGVVPTEITKVFNQRKEHKGYMLAAQRNGEIIKEALHNPNLSVDEPLDVDYRFDFSDEIKEKIKKLSAKSLNEMLFRAQRTEVAGMTAQINRALLINSLYGALGNVWFRYYDLRNATAITTFGQMALQWIERKVNEYLNEVCGTEGEAFVLYGDTDSIYVSADKIIDKVGESKFRDTNHWVDFLDKFARERMEPAIDRGFREMCEYMNNKQHLMFMDREAIAGPPLGSKGIGGFWTGKKRYALNVWDMEGTRYAEPKLKIMGLETQKSSTPKAVQKALKECIRRMLQEGEESLQEYFKEFEKEFRQLNYISIASVSSANNIAKYDVGGFPGPKCPFHIRGILTYNRAIKGNIDAPQVVEGEKVYVLPLREGNPFGDKCIAWPSGTEITDLIKDDVLHWMDYTVLLEKTFIKPLEGFTSAAKLDYEKKASLFDMFDF,val_MD_idx001654,pyruvate +val_MD_idx005474,val,Nc1ccccc1C(=O)[O-],MNINEILKKLINKSDLEINEAEELAKAIIRGEVPEELVSAILVALRDKGESKNEIVGFARAMRELAIKIDVPNAIDTAGTGGGGLGTVNVSTASAILLSLVNPVAKHGNRAVSGKSGSADVLEALGYNIIVPPERAKELVNKTNFVFLSAQYYHPAMKNVANVRKTLGTRTIFNILGPLTNPANAKYQLMGVFSKDHLDLLSKSAYELDFNKIILVYGEPGIDEVSPIGNTFMKIVSKRGIEEVKLNVTDFGISPIPIEKLIVNSAEDSAIKIVRAFLGKDEHVAEFIKINTAVALFALDRVGDFREGYEYADHLIEKSLDKLNEIISMNGDVTKLKTIVVKSSG,val_MD_idx005474,2-oxoglutarate +val_WT_idx000785,val,O=C(O)CC(C(=O)O)C(O)C(=O)O,ARAAARHYADQRIKVAKPVVEMDGDEMTRIIWQFIKEKLILPHVDVQLKYFDLGLPNRDQTNDQVTIDSALATQKYSVAVKCATITPDEARVEEFKLKKMWKSPNGTIRNILGGTVFREPIICKNIPRLVPGWTKPITIGRHAHGDQYKATDFVVDRAGTFKIVFTPKDGSSAKQWEVYNFPAGGVGMGMYNTDESISGFAHSCFQYAIQKKWPLYMSTKNTILKAYDGRFKDIFQEIFEKHYKTDFDKYKIWYEHRLIDDMVAQVLKSSGGFVWACKNYDGDVQSDILAQGFGSLGLMTSVLVCPDGKTIEAEAAHGTVTRHYREHQKGRPTSTNPIASIFAWTRGLEHRGKLDGNQDLIRFAQTLEKVCVETVESGAMTKDLAGCIHGLSNVKLNEHFLNTSDFLDTIKSNLDRALGRQ,val_WT_idx000785,nadph +val_WT_idx001313,val,O=O,MLDAQTIATVKATIPLLVETGPKLTAHFYDRMFTHNPELKEIFNMSNQRNGDQREALFNAIAAYASNIENLPALLPAVEKIAQKHTSFQIKPEQYNIVGEHLLATLDEMFSPGQEVLDAWGKAYGVLANVFINREAEIYNENASKAGGWEGTRDFRIVAKTPRSALITSFELEPVDGGAVAEYRPGQYLGVWLKPEGFPHQEIRQYSLTRKPDGKGYRIAVKREEGGQVSNWLHNHANVGDVVKLVAPAGDFFMAVADDTPVTLISAGVGQTPMLAMLDTLAKAGHTAQVNWFHAAENGDVHAFADEVKELGQSLPRFTAHTWYRQPSEADRAKGQFDSEGLMDLSKLEGAFSDPTMQFYLCGPVGFMQFTAKQLVDLGVKQENIHYECFGPHKVL,val_WT_idx001313,nadph +val_MD_idx002915,val,CC(=O)C(=O)[O-],MARKIGIIGLGNVGAAVAHGLIAQGVADDYVFIDANEAKVKADQIDFQDAMANLEAHGNIVINDWAALADADVVISTLGNIKLQQDNTGDRFAELKFTSSMVQSVGTNLKESGFHGVLVVISNPVDVITALFQHVTGFPAHKVIGTGTLLDTARMQRAVGEAFDLDPRSVSGYNLGEHGNSQFVAWSTVRVMGQPIVTLADAGDIDLAAIEEEARKGGFTVLNGKGYTSYGVATSAIRIAKAVMADAHAELVVSNRRDDMGMYLSYPAIIGRDGVLAETTLDLTTDEQEKLLQSRDYIQQRFDEIVDTL,val_MD_idx002915,guaiacol +val_MD_idx006679,val,CCCCCCCCCC(O)=N[C@H]1CCOC1=O,MTVKKLYFIPAGRCMLDHSSVNSALTPGKLLNLPVWCYLLETEEGPILVDTGMPESAVNNEGLFNGTFVEGQILPKMTEEDRIVNILKRVGYEPDDLLYIISSHLHFDHAGGNGAFTNTPIIVQRTEYEAALHREEYMKECILPHLNYKIIEGDYEVVPGVQLLYTPGHSPGHQSLFIETEQSGSVLLTIDASYTKENFEDEVPFWGFDPELALSSIKRLKEVVKKEKPIIFFGHDIEQEKSCRVFPEYI,val_MD_idx006679,4-nitrophenyl phosphate +val_WT_idx009440,val,CCCC(=O)C(=O)O,MALLHSSRILSGMAAAFHPGLAAAASARASSWWTHVEMGPPDPILGVTEAFKRDTNSKKMNLGVGAYRDDNGKPYVLPSVRKAEAQIAAKNLDKEYLPIGGLAEFCKASAELALGENNEVLKSGRFVTVQTISGTGALRVGASFLQRFFKFSRDVFLPKPSWGNHTPIFRDAGMQLQGYRYYDPKTCGFDFSGALEDISKIPEQSVLLLHACAHNPTGVDPRPEQWKEIASVVKKKNLFAFFDMAYQGFASGDGDKDAWAVRHFIEQGINVCLCQSYAKNMGLYGERVGAFTVVCKDAEEAKRVESQLKILIRPLYSNPPLNGARIAATILTSPDLRKQWLQEVKGMADRIISMRTQLVSNLKKEGSSHNWQHITDQIGMFCFTGLKPEQVERLTKEFSVYMTKDGRISVAGVTSGNVGYLAHAIHQVTK,val_WT_idx009440,l-glutamine +val_MD_idx000037,val,OC1C(O)C(O)C(O)C(O)C1O,MSLRIGVIGTGAIGKEHINRITNKLSGAEIVAVTDVNQEAAQKVVEQYQLNATVYPNDDSLLADENVDAVLVTSWGPAHESSVLKAIKAQKYVFCEKPLATTAEGCMRIVEEEIKVGKRLVQVGFMRRYDSGYVQLKEALDNHVIGEPLMIHCAHRNPTVGDNYTTDMAVVDTLVHEIDVLHWLVNDDYESVQVIYPKKSKNALPHLKDPQIVVIETKGGIVINAEIYVNCKFGYDIQCEIVGEDGIIKLPEPSSISLRKEGRFSTDILMDWQRRFVAAYDVEIQDFIDSIQKKGEVSGPTAWDGYIAAVTTDACVKAQESGQKEKVELKEKPEFYQSFTTVQN,val_MD_idx000037,acetaldehyde +val_WT_idx012996,val,c1ccc2[nH]ccc2c1,MFKDGSLIPYLTAGDPDKQSTLNFLLALDEYAGAIELGIPFSDPIADGKTIQESHYRALKNGFKLREAFWIVKEFRRHSSTPIVLMTYYNPIYRAGVRNFLAEAKASGVDGILVVDLPVFHAKEFTEIAREEGIKTVFLAAPNTPDERLKVIDDMTTGFVYLVSLYGTTGAREEIPKTAYDLLRRAKRICRNKVAVGFGVSKREHVVSLLKEGANGVVVGSALVKIIGEKGREATEFLKKKVEELLGI,val_WT_idx012996,dehydroascorbate +val_WT_idx012715,val,CC(C)CC(=O)C(=O)O,MAPVTIEKFVNQEERHLVSNRSATIPFGEYIFKRLLSIDTKSVFGVPGDFNLSLLEYLYSPSVESAGLRWVGTCNELNAAYAADGYSRYSNKIGCLITTYGVGELSALNGIAGSFAENVKVLHIVGVAKSIDSRSSNFSDRNLHHLVPQLHDSNFKGPNHKVYHDMVKDRVACSVAYLEDIETACDQVDNVIRDIYKYSKPGYIFVPADFADMSVTCDNLVNVPRISQQDCIVYPSENQLSDIINKITSWIYSSKTPAILGDVLTDRYGVSNFLNKLICKTGIWNFSTVMGKSVIDESNPTYMGQYNGKEGLKQVYEHFELCDLVLHFGVDINEINNGHYTFTYKPNAKIIQFHPNYIRLVDTRQGNEQMFKGINFAPILKELYKRIDVSKLSLQYDSNVTQYTNETMRLEDPTNGQSSIITQVHLQKTMPKFLNPGDVVVCETGSFQFSVRDFAFPSQLKYISQGFFLSIGMALPAALGVGIAMQDHSNAHINGGNVKEDYKPRLILFEGDGAAQMTIQELSTILKCNIPLEVIIWNNNGYTIERAIMGPTRSYNDVMSWKWTKLFEAFGDFDGKYTNSTLIQCPSKLALKLEELKNSNKRSGIELLEVKLGELDFPEQLKCMVEAAALKRNKK,val_WT_idx012715,delta1-piperidine-2-carboxylate +val_MD_idx006610,val,CCCCCCCC1CCC(=O)O1,MRIPLVGKDSIESKDIGFTLIHEHLRVFSEAVRQQWPHLYNEDEEFRNAVNEVKRAMQFGVKTIVDPTVMGLGRDIRFMEKVVKATGINLVAGTGIYIYIDLPFYFLNRSIDEIADLFIHDIKEGIQGTLNKAGFVKIAADEPGITKDVEKVIRAAAIANKETKVPIITHSNAHNNTGLEQQRILTEEGVDPGKILIGHLGDTDNIDYIKKIADKGSFIGLDRYGLDLFLPVDKRNETTLRLIKDGYSDKIMISHDYCCTIDTGTAKPEYKPKLAPRWSITLIFEDTIPFLKRNGVNEEVIATIFKENPKKFFS,val_MD_idx006610,3-hydroxyphenylacetyl-coa +val_WT_idx010021,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MDRPLLIFSGQSNRPLAQAIAEALGLPLGKSTTLRFANDNLFVRYEESLREGDVFIVQSFVPPVQDHLMELLMMVDAAKGASAARVTAVIPYFSYARSDKKDAPRISITARLIADLLQTAGADRVLTMTLHSPQVHGFFKIPVDHLSAEPVIANYFATRVDLENAVVVAPDAGDLKRASALARRLGLPLAFIDKERVSDTEVRVRMLVGEVEGKTALIVDDEISTAGSLVEAVEALMQAGAKEVYAAATHGVYVGPALDRIAKSPVKEVAATDTCPPKEGPKLRTLTVAPLFAEAIWRIHRGESVSSLFT,val_WT_idx010021,5alpha-dihydrotestosterone +val_MD_idx009345,val,N=C(O)CC[C@H](N)C(=O)O,MSHLITLATCNLNQWALDFEGNRDRILQSIKIAKERGARLRVGPELEITGYGCLDHFLENDVCLHSWEMYAQIIKNKETHGLILDIGMPVLHKNVRYNCRLLSLDGEILFIRPKIWLANDGNYREMRFFTPWMKPGVVEDFILPPEIQKVTGQRLVPFGDAVINSLDTCIGTETCEELFTPQSPHIAMSLDGVEIMTNSSGSHHELRKLNKRLDLILNATKRCGGVYLYANQRGCDGDRLYYDGCALIAINGTIVAQGSQFSLDDVEVVTATVDLEEVRSYRAAVMSRGLQASLAEIKFKRIDIPVELALMTSRFDPTVCPTKVREPFYHSPEEEIALGPACWMWDYLRRCNGTGFFLPLSGGIDSCATAMIVHSMCRLVTDAAQNGNEQVIKDVRKITRSGDDWIPDSPQDLASKIFHSCFMGTENSSKETRNRAKDLSNAIGSYHVDLKMDSLVSSVVSLFEVATGKKPIYKIFGGSQIENLALQNIQARLRMVLSYLFAQLLPWVRGIPNSGGLLVLGSANVDECLRGALTKYDCSSADINPIGGISKTDLKRFIAYASKQYNMPILNDFLNATPTAELEPMTKDYVQSDEIDMGMTAEELGVFGYLRKVEKCGPYSMFLKLLHQWSPKLTPRQISEKVKRFFFFYAINRHKQTVLTPSYHAEQYSPEDNRFDLRPFLINPRFPWASRKIDEVVEQCEAHKGSTLDIMSID,val_MD_idx009345,acetyl-coa +val_MD_idx003763,val,C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O,MSCPIDKRRTLIAFLRRLRDLGQPPRSVTSKASASRAPKEVPLCPLMTDGETRNVTSLPGPTNWPLLGSLLEIFWKGGLKKQHDTLAEYHKKYGQIFRMKLGSFDSVHLGSPSLLEALYRTESAHPQRLEIKPWKAYRDHRNEAYGLMILEGQEWQRVRSAFQKKLMKPVEIMKLDKKINEVLADFLERMDELCDERGRIPDLYSELNKWSFESICLVLYEKRFGLLQKETEEEALTFITAIKTMMSTFGKMMVTPVELHKRLNTKVWQAHTLAWDTIFKSVKPCIDNRLQRYSQQPGADFLCDIYQQDHLSKKELYAAVTELQLAAVETTANSLMWILYNLSRNPQAQRRLLQEVQSVLPDNQTPRAEDLRNMPYLKACLKESMRLTPSVPFTTRTLDKPTVLGEYALPKGTVLSLNTQVLGSSEDNFEDSHKFRPERWLQKEKKINPFAHLPFGIGKRMCIGRRLAELQLHLALCWIIQKYDIVATDNEPVEMLHLGILVPSRELPIAFRPR,val_MD_idx003763,tetrahydrobiopterin +val_MD_idx001628,val,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MATTHLDVCAVVPAAGFGRRMQTECPKQYLSIGNQTILEHSVHALLAHPRVKRVVIAISPGDSRFAQLPLANHPRITVVDGGEERADSVLAGLKAAGDAQWVLVHEAARPCLHQDDLARLLALSETSRTGGILAAPVRDTMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGATITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT,val_MD_idx001628,pyruvate +val_WT_idx011427,val,OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,MEKRKIILDCDPGHDDAIAIMMAAKHPAIDLLGITIVAGNQTLDKTLINGLNVCQKLEINVPVYAGMPQPIMRQQIVADNIHGETGLDGPVFEPLTRQAESTHAVKYIIDTLMASDGDITLVPVGPLSNIAVAMRMQPAILPKIREIVLMGGAYGTGNFTPSAEFNIFADPEAARVVFTSGVPLVMMGLDLTNQTVCTPDVIARMERAGGPAGELFSDIMNFTLKTQFENYGLAGGPVHDATCIGYLINPDGIKTQEMYVEVDVNSGPCYGRTVCDELGVLGKPANTKVGITIDTDWFWGLVEECVRGYIKTH,val_WT_idx011427,3-methylcatechol +val_WT_idx007653,val,C[C@@H](N)c1ccccc1,MRVVVIGAGVIGLSTALCIHERYHSVLQPLDVKVYADRFTPFTTTDVAAGLWQPYTSEPSNPQEANWNQQTFNYLLSHIGSPNAANMGLTPVSGYNLFREAVPDPYWKDMVLGFRKLTPRELDMFPDYRYGWFNTSLILEGRKYLQWLTERLTERGVKFFLRKVESFEEVARGGADVIINCTGVWAGVLQPDPLLQPGRGQIIKVDAPWLKNFIITHDLERGIYNSPYIIPGLQAVTLGGTFQVGNWNEINNIQDHNTIWEGCCRLEPTLKDAKIVGEYTGFRPVRPQVRLEREQLRFGSSNTEVIHNYGHGGYGLTIHWGCALEVAKLFGKVLEERNLLTMPPSHL,val_WT_idx007653,nitrocefin +val_WT_idx007950,val,O=S([O-])[O-],MLNRRQILKSAGAAALGLGAGTLGWPGRHAFAADTVTLPFANGERPLVMYPGKRPLIGLTARPPQLETPFSVFDEGLITPNDAFFVRYHLAGIPLEIDPDAFRLEIKGKVGTPLSLSLQDLKNDFPASEVVAVNQCSGNSRGFVEPRVGGGQLANGAMGNARWRGVPLKAVLEKAGVQAGAKQVTFGGLDGPVIPETPDFVKALSIDHATDGEVMLAYSMNGADLPWLNGYPLRLVVPGYYGTYWVKHLNEITVIDKEFDGFWMKTAYRIPDNACACTEPGKAPTATIPINRFDVRSFITNVENGASVKAGEVPLRGIAFDGGYGITQVSVSADAGKSWTNATLDPGLGKYSFRGWKAVLPLTKGDHVLMCRATNARGETQPMQATWNPAGYMRNVVEATRVIAA,val_WT_idx007950,atp +val_MD_idx009161,val,CCCCCCCC(=O)[O-],MMQEETFYSVRMRASMNGSHEDGGKHISGGERLIPFHEMKHTVNALLEKGLSHSRGKPDFMQIQFEEVHESIKTIQPLPVHTNEVSCPEEGQKLARLLLEKEGVSRDVIEKAYEQIPEWSDVRGAVLFDIHTGKRMDQTKEKGVRVSRMDWPDANFEKWALHSHVPAHSRIKEALALASKVSRHPAVVAELCWSDDPDYITGYVAGKKMGFQRITAMKEYGTEEGCRVFFIDGSNDVNTYIHDLEKQPILIEWEEDHDS,val_MD_idx009161,l-tyrosine +val_WT_idx011809,val,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12,MLKVISSLLVYMTASVMAVASPLAHSGEPSGEYPTVNEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEAEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSANVLYGGCAVHELSRTSAGNVADADLAEWPTSVERIQKHYPEAEVVIPGHGLPGGLDLLQHTANVVKAHKNRSVAE,val_WT_idx011809,(e)-phenylacetaldehyde oxime +val_WT_idx007460,val,CC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C,MTDQNNITVDLVVVGSGTGMAAALAAHELGMSTLIVEKSAYVGGSTARSGGAFWLPGSSILKDAGSADTPAKARTYLEALVGDDVSPERARTFIDQIPATIDMLRRTTPMKFMWAKGYSDYHPERPGGSAVGRTCECRPFDTAVLGPELARLRPGVMKSSFPMPVTGADYRWLNLMARTPRKSWPRIMLRAMQGVGGLALRRRYAAGGQALAAGMFAGVLQAGIPVWTDSTVTELITDGGRVTGARVLREGSAVTVTARRGIVLATGGFDHEMNWRRKFQSELLGEHLSLGAESNTGDGIRLAQDLGAGTGLMDQAWWFPAFAPLPGGDPTVMLAERSLPGCLLVDQTGERFINEATDYMSFGQQLLRREHAGNPVETMWMIFDQRYRNSYLLAAELFPRMPIPQSWYDAGIAHRGTDAEALGRQIGFDPATLVATIERFNGLADAGVDADFQRGASAYDRYYGDPTITPNPNLRPLDPGPLYAVKVVLSDLGTCGGVLCDVNGRVLREDGVPIDGLYAIGNTAANAFGKTYPGAGATIAQGLVYGHVAAQHAAGHT,val_WT_idx007460,piperacillin +val_MD_idx007648,val,C[N+](C)(C)CCOP(=O)(O)OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(=N)nc2O)[C@H](O)[C@@H]1O,MDDKPNPEALSDSSERLFSFGVIADVQFADLEDGFNFQGTRRAYYRHSLLHLQGAIEDWNNESSMPCCVLQLGDIIDGYNAQYNASKKSLELVMDMFKRLKVPVHHTWGNHEFYNFSREYLTHSKLNTKFLEDQIVHHPETMPSEDYYAYHFVPFPKFRFILLDAYDLSVLGVDQSSPKYEQCMKILREHNPNTELNSPQGLSEPQFVQFNGGFSQEQLNWLNEVLTFSDTNQEKVVIVSHLPIYPDASDNVCLAWNYRDALAVIWSHECVVCFFAGHTHDGGYSEDPFGVYHVNLEGVIETAPDSQAFGTVHVYPDKMMLKGRGRVPDRIMNYKKERAFHC,val_MD_idx007648,cefoxitin +val_MD_idx003911,val,O=C[O-],MKIVLVLYDAGKHAADEEKLYGCTENKLGIANWLKDQGHELITTSDKEGETSELDKHIPDADIIITTPFHPAYITKERLDKAKNLKLVVVAGVGSDHIDLDYINQTGKKISVLEVTGSNSVSVAEHVVMTMLVLVRNFVPAHEQIINHDWEVAAIAKDAYDIEGKTIATIGAGRIGYRVLERLLPFDPKELLYYDYQALPKEAEEKVGARRVENIEELVAQADIVTVNAPLHAGTKGLINKELLSKFKKGAWLVNTARGAICVAEDVAAALESGQLRGYGGDVWFPQPAPKDHPWRDMRNKYGAGNAMTPHYSGTTLDAQTRYAEGTKNILESFFTGKFDYRPQDIILLNGEYVTKAYGKHDKK,val_MD_idx003911,nad+ +val_WT_idx011245,val,OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](O[C@]4(CO)O[C@H](CO)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O,MSSQAQQRAPAYAPRDTHAERLAAADREAAARRDSSTNWTWYPEYHLAPYMGWMNDPTGLVHFRDHYHVFYQYHPYSAEWGPMHWGHMTSEDLVHWQHEKVALAPGDACDRNGCFSGTAVVHEDRMYVFYTGHFALDAATPSNPDAIFEQQCVAVSSDGVNFEKLGAVVRPPPGYVHFRDPKVWQQDGRWWMVCGARDVTKDLGQLLLFTTEDLLKWDDTNWQVLGMTEDKNVFMWECPDYFTIGSREDMKLLLFCPQGKKASEYNYRNRFQNGYTVGQWMPGGPWTVQREFRELDRGHDFYAAQTFLAADGQRRMLMAWCNMWESPMPTKQYGWSGCLTLPRELSYNEATGQLCMLPARELVGLRTPEMMIVPSLLVENNSDAQILENCTAYELDIAFNMETSTAEKYGLWLGSGAELYVDAQSKRLVLNRHYPQHMLSGYRSCELPIGLLLQLHVFIDRSSIEVFVNNGEATFSSRVFPDEGDRALRVFSVNGTADMVGGTMWKLKATVRH,val_WT_idx011245,5-formyl-3-hydroxy-2-methylpyridine-4-carboxylate +val_MD_idx008975,val,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O,MAELLTPKIVIIGAGPTGLGAAVRLTELGYKNWHLYECNDTPGGLSRSFLDENGFTWDLGGHVIFSHYQYFDDVMDWAVQGWNVLQRESWVWVRGRWVPYPFQNNIHRLPEQDRKRCLDELVRSHARKYAEPPNNFEESFTRQFGEGIADIFMRPYNFKVWALPPCLMSTEWVGERVAPVDLERIRQNIQENRDDLGWGPNATFRFPQRGGTGIIYHAIKAKLPSEKLTFNSGFQAIAIDADAKTITFSNGEVVSYDYLISTVPFDDLLRMTKGTGFKGYDEWPAIADKMVYSSTNVIGIGVKGTPPPHLKTACWLYFPEDTSPFYAATVFSNYSKYNAPEGHWSLMLEVSESKYKPVNHSALIEDCIVGCLASNLLRPKDLLVSKWHYRIEKGYPTPFIGRNNLLEKAQPELMSRCIYSRGRFGAWRYEVGNQDHSFMQGVEAIDHVLGLATEETTVANPGRVNGTRATTRFGLLQKDM,val_MD_idx008975,glycerone phosphate +val_WT_idx013964,val,O=C(O)Cc1cccc(O)c1,MTTPLPLEPIETASRDELTALQLERLKWSLRHAYDHSPVYRRKFDEAGVHPDDLKTLADLSRFPFTTKGDLRDSYPFGMFAVPQDRISRIHASSGTTGKPTVVGYTAADIDTWANLVARSIRAAGARRGDKVHVSYGYGLFTGGLGAHYGAERAGLTVIPFGGGQTEKQVQLIQDFRPDIIMVTPSYMLSIADEIERQGLDPVQSSLRIGIFGAEPWTNDMRVAIEQRMGIDAVDIYGLSEVMGPGVASECVETKDGPTIWEDHFYPEIIDPETGEVLPDGELGELVFTSLTKEALPIIRYRTRDLTRLLPGTARTMRRMEKITGRSDDMMIVRGVNVFPTQIEEQLLKQRALAPHYQIVLTKEGPLDVLTLNVEPCPETAPDTAAIQVAKQALAYDIKSLIGVTAVINVLPVNGIERSVGKARRVVDKRKG,val_WT_idx013964,4-coumaric acid +val_WT_idx005867,val,CC(C)=CCC/C(C)=C/CO,MSSKQQFVALSDGHFIPALGFGTYKPNEVPKSKSVEATKLAIGVGYRHIDTAYVYHVEEEIGQAIQSKIKAGDVKREDMFITTKLWCTCFRPELVRPSLEKSLKNLQLDYVDLYIMHFPVPMKSGNNDFPADGQGKLLLDTVDFCATWEALETCKDAGLVKSIGVSNFNHRQLERILNKPGLKYKPVCNQVECHIYNNQSKLLDYCKSKDIVLVAFGALGTQRYKECVDQNSPVLLNDPVLCDVAKKNKRSPALIALRYLVQRGVVPLAQSFKENEMKENLQVFEFQLSSEDMKTLEGLNKNFRYLPVKCFADHPEYPYSEEY,val_WT_idx005867,diphosphate +val_MD_idx000609,val,CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O,MDTTVPTFSLAELQQGLHQDEFRRCLRDKGLFYLTDCGLTDTELKSAKDLVIDFFEHGSEAEKRAVTSPVPTMRRGFTGLESESTAQITNTGSYSDYSMCYSMGTADNLFPSGDFERIWTQYFDRQYTASRAVAREVLRATGTEPDGGVEAFLDCEPLLRFRYFPQVPEHRSAEEQPLRMAPHYDLSMVTLIQQTPCANGFVSLQAEVGGAFTDLPYRPDAVLVFCGAIATLVTGGQVKAPRHHVAAPRRDQIAGSSLTSSVFFLRPNADFTFSVPLARECGFDVSLDGETATFQDWIGGNYVNIRRTSKA,val_MD_idx000609,methylglyoxal +val_WT_idx002839,val,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MNTALAQQIANEGGVEAWMIAQQHKSLLRFLTCGSVDDGKSTLIGRLLHDTRQIYEDQLSSLHNDSKRHGTQGEKLDLALLVDGLQAEREQGITIDVAYRYFSTEKRKFIIADTPGHEQYTRNMATGASTCELAILLIDARKGVLDQTRRHSFISTLLGIKHLVVAINKMDLVDYSEETFTRIREDYLTFAGQLPGNLDIRFVPLSALEGDNVASQSESMPWYSGPTLLEVLETVEIQRVVDAQPMRFPVQYVNRPNLDFRGYAGTLASGRVEVGQRVKVLPSGVESNVARIVTFDGDREEAFAGEAITLVLTDEIDISRGDLLLAADEALPAVQSASVDVVWMAEQPLSPGQSYDIKIAGKKTRARVDGIRYQVDINNLTQREVENLPLNGIGLVDLTFDEPLVLDRYQQNPVTGGLIFIDRLSNVTVGAGMVHEPVSQATAAPSEFSAFELELNALVRRHFPHWGARDLLGDK,val_WT_idx002839,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +val_MD_idx006963,val,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,MTSQSTTPLGNLEETPKPDIRFPSDFVWGVATASFQIEGSTTADGRGPSIWDTFCATPGKVENGDTGDPACDHYNRYRDDVALMRELGVGAYRFSIAWPRIQPEGKGTPVEAGLDFYDRLVDCLLEAGIEPWPTLYHWDLPQALEDAGGWPNRDTAKRFADYAEIVYRRLGDRITNWNTLNEPWCSAFLGYASGVHAPGRQEPAAALAAAHHLMLGHGLAAAVMRDLAGQAGRSVRIGVAHNQTTVRPYTDSEADRDAARRIDALRNRIFTEPLVKGRYPEDLIEDVAAVTDYSFVQDGDLKTISANLDMMGVNFYYPSWVSGNRENGGSDRLPDEGYSPSVGSEHVVEVDPGLPVTAMGWPIDPTGLYDTLTRLANDYPGLPLYITENGAAFEDKVVDGAVHDTERIAYLDSHLRAAHAAIEAGVPLKGYFAWSFMDNFEWAFGYGKRFGIVHVDYESQTRTVKDSGWWYSRVMRNGGIFGQE,val_MD_idx006963,p-nitrophenyl-beta-d-glucoside +val_MD_idx000890,val,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,STPAITLENPDIKYPLRLIDKEVVNHDTRRFRFALPSPEHILGLPVGQHIYLSARIDGNLVIRPYTPVSSDDDKGFVDLVIKVYFKDTHPKFPAGGKMTQYLESMKIGDTIEFRGPNGLLVYQGKGKFAIRPDKKSSPVIKTVKSVGMIAGGTGITPMLQVIRAIMKDPDDHTVCHLLFANQTEKDILLRPELEELRNEHSARFKLWYTVDRAPEAWDYSQGFVNEEMIRDHLPPPEEEPLVLMCGPPPMIQYACLPNLERVGHPKERCFAF,val_MD_idx000890,nadph +val_WT_idx002371,val,O=[N+]([O-])c1ccc(Cl)c2nonc12,MGDNIVLYYFDARGKAELIRLIFAYLGIEYTDKRFGVNGDAFVEFKNFKKEKDTPFEQVPILQIGDLILAQSQAIVRYLSKKYNICGESELNEFYADMIFCGVQDIHYKFNNTNLFKQNETTFLNEDLPKWSGYFEKLLKKNHTNNNNDKYYFVGNNLTYADLAVFNLYDDIETKYPSSLKNFPLLKAHNEFISNLPNIKNYITNRKESVY,val_WT_idx002371,"androst-4-ene-3,17-dione" +val_MD_idx008602,val,NCCCC[C@H](N)C(=O)O,MSLGIRYLALLPLFVITACQQPVNYNPPATQVAQVQPAIVNNSWIEISRSALDFNVKKVQSLLGKQSSLCAVLKGDAYGHDLSLVAPIMIENNVKCIGVTNNQELKEVRDLGFKGRLMRVRNATEQEMAQATNYNVEELIGDLDMAKRLDAIAKQQNKVIPIHLALNSGGMSRNGLEVDNKSGLEKAKQISQLANLKVVGIMSHYPEEDANKVREDLARFKQQSQQVLEVMGLERNNVTLHMANTFATITVPESWLDMVRVGGIFYGDTIASTDYKRVMTFKSNIASINYYPKGNTVGYDRTYTLKRDSVLANIPVGYADGYRRVFSNAGHALIAGQRVPVLGKTSMNTVIVDITSLNNIKPGDEVVFFGKQGNSEITAEEIEDISGALFYEMYILWGATNQRVLVD,val_MD_idx008602,geranyl diphosphate +val_WT_idx004199,val,CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O,MAQLSFNAALKMNALGNKAIHDPTNCRAKSERQMMWVCSRSGRTRVKMSRGSGGPGPVVMMSSSTGTSKVVSETSSTIVDDIPRLSANYHGDLWHHNVIQTLETPFRESSTYQERADELVVKIKDMFNALGDGDISPSAYDTAWVARLATISSDGSEKPRFPQALNWVFNNQLQDGSWGIESHFSLCDRLLNTTNSVIALSVWKTGHSQVQQGAEFIAENLRLLNEEDELSPDFQIIFPALLQKAKALGINLPYDLPFIKYLSTTREARLTDVSAAADNIPANMLNALEGLEEVIDWNKIMRFQSKDGSFLSSPASTACVLMNTGDEKCFTFLNNLLDKFGGCVPCMYSIDLLERLSLVDNIEHLGIGRHFKQEIKGALDYVYRHWSERGIGWGRDSLVPDLNTTALGLRTLRMHGYNVSSDVLNNFKDENGRFFSSAGQTHVELRSVVNLFRASDLAFPDERAMDDARKFAEPYLREALATKISTNTKLFKEIEYVVEYPWHMSIPRLEARSYIDSYDDNYVWQRKTLYRMPSLSNSKCLELAKLDFNIVQSLHQEELKLLTRWWKESGMADINFTRHRVAEVYFSSATFEPEYSATRIAFTKIGCLQVLFDDMADIFATLDELKSFTEGVKRWDTSLLHEIPECMQTCFKVWFKLMEEVNNDVVKVQGRDMLAHIRKPWELYFNCYVQEREWLEAGYIPTFEEYLKTYAISVGLGPCTLQPILLMGELVKDDVVEKVHYPSNMFELVSLSWRLTNDTKTYQAEKARGQQASGIACYMKDNPGATEEDAIKHICRVVDRALKEASFEYFKPSNDIPMGCKSFIFNLRLCVQIFYKFIDGYGIANEEIKDYIRKVYIDPIQV,val_WT_idx004199,fumarate +val_WT_idx012085,val,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12,MKIALVISFGLLLFTNMVCADDSLPELDIQKIEDGVYLYTAYEKIEGWGLVGSNGLVVLDNKNAYLIDTPISATDTEKLVKWIDAQGFTAKASISTHFHTDSTGGIAFLNSKSIPTYASKLTNQLLKNKGEEQATHSFGKNPYWLLKNKIEAFYPGAGHTPDNLVVWLPKQKILFGGCFVKPEGLGNLSHAVIAEWPASAEKLIARYSNATMVVPGHGKVGDASLLEKTRQRAVEALAAKK,val_WT_idx012085,propionaldehyde +val_WT_idx006889,val,O/N=C\Cc1ccc(O)cc1,MDLLLIIAGLVAAAAFFFLRSTTKKSLRLPPGPKGLPIIGNLHQMEKFNPQHFLFRLSKLYGPIFTMKIGGRRLAVISSAELAKELLKTQDLNFTARPLLKGQQTMSYQGRELGFGQYTAYYREMRKMCMVNLFSPNRVASFRPVREEECQRMMDKIYKAADQSGTVDLSELLLSFTNCVVCRQAFGKRYNEYGTEMKRFIDILYETQALLGTLFFSDLFPYFGFLDNLTGLSARLKKAFKELDTYLQELLDETLDPNRPKQETESFIDLLMQIYKDQPFSIKFTHENVKAMILDIVVPGTDTAAAVVVWAMTYLIKYPEAMKKAQDEVRSVIGDKGYVSEEDIPNLPYLKAVIKESLRLEPVIPILLHRETIADAKIGGYDIPAKTIIQVNAWAVSRDTAAWGDNPNEFIPERFMNEHKGVDFKGQDFELLPFGSGRRMCPAMHLGIAMVEIPFANLLYKFDWSLPKGIKPEDIKMDVMTGLAMHKKEHLVLAPTKHI,val_WT_idx006889,isomaltose +val_WT_idx012154,val,CCN1CCN(C(O)=N[C@@H](C(O)=N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O,MKKLFVLCVCFFCSITAAGAALPDLKIEKLEEGVFVHTSFEEVNGWGVVTKHGLVVLVNTDAYLIDTPFTATDTEKLVNWFVERGYEIKGTISSHFHSDSTGGIEWLNSQSIPTYASELTNELLKKSGKVQAKYSFSEVSYWLVKNKIEVFYPGPGHTQDNLVVWLPESKILFGGCFIKPHGLGNLGDANLEAWPKSAKILMSKYGKAKLVVSSHSEKGDASLMKRTWEQALKGLKESKKTSSPSN,val_WT_idx012154,feruloyl-coa +val_WT_idx000897,val,O=Cc1ccc([N+](=O)[O-])cc1,MPIVSGFKVGPIGFGLMGLTWKPKQTPDEEAFEVMNYALSQGSNYWDAGEFYGVDPPTSNLDLLARYFEKYPENANKVFLSVKGGLDFKTLVPDGNPDFVSKSVENVIAHLRGTKKLDLFQCARVDPNVPIETTMKTLKGFVDSGKISCVGLSEVSAETIKRAHAVVPIAAVEVEYSLFSRDIETNGIMDICRKLSIPIIAYSPFCRGLLTGRIKTVEDLKEFAKSFPFLEYLDRFSPDVFAKNLPFLQAVEQLAKKFGMTMPEFSLLFIMASGNGLVIPIPGSTSVSRTKSNLNALNKSLSPEQFKEAKEVLSKYPIYGLRYNEQLAGTLSV,val_WT_idx000897,nadph +val_MD_idx001352,val,Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O,MSGKLTVITGPMYSGKTTELLSFVEIYKLGKKKVAVFKPKIDSRYHSTMIWSHSGNGVEAHVIERPEEMRKYIEEDTRGVFIDEVQFFNPSLFEVVKDLLDRGIDVFCAGLDLTHKQNPFETTALLLSLADTVIKKKAVCHRCGEYNATLTLKVAGGEEEIDVGGQEKYIAVCRDCYNTLKKRV,val_MD_idx001352,nadph +val_WT_idx007823,val,CN1CCC[C@H]1c1cccnc1,MTEKIYDAIVVGAGFSGLVAARELSAQGRSVLIIEARHRLGGRTHVVNFLGRPVEIGGAGVHWCQPHVFAEMQRYGFGFKEAPLADLDKAYMVFADGQKIDVPPATFDEEYTTAFEKFCSRSRELFPRPYSPLDNHEVSNLDGVSARDHLESLGLNELQLASMNAELTLYGGAPTTELSYPSFVKFHALASWDTITFTDSEKRYHVQGGTNALCQAIFDDCRADSEFGVPVEAVAQTDNGVTVTLADKRVFRALTCVLTLPTKVYADVRFEPPLPPEKRAFIEHAEMADGAELYVHVRQNLGNTFTFCDDPNPFNAVQTYAYDDELGTILKITIGRQSLINLENFDAIAAEIRKIHGDVEVLEALPYNWAMDEYARTSYPAMRKGWFSRYKDMAKPENRLFFAGSATADGWHEYIDGAIESGIRVGREIRHFMKATA,val_WT_idx007823,ceftazidime +val_WT_idx004241,val,N=C(NCCC[C@H](N)C(=O)O)N[C@@H](CC(=O)O)C(=O)O,MASEARGDKLWGGRFSGSTDPIMEKLNSSIAYDQRLSEVDIQGSMAYAKALEKAGILTKTELEKILSGLEKISEEWSKGVFVVKQSDEDIHTANERRLKELIGDIAGKLHTGRSRNDQVVTDLKLFMKNSLSIISTHLLQLIKTLVERAAIEIDVILPGYTHLQKAQPIRWSQFLLSHAVALTRDSERLGEVKKRINVLPLGSGALAGNPLDIDREMLRSELEFASISLNSMDAISERDFVVEFLSFATLLMIHLSKMAEDLIIYSTSEFGFLTLSDAFSTGSSLMPQKKNPDSLELIRSKAGRVFGRLASILMVLKGLPSTYNKDLQEDKEAVFDVVDTLTAVLQVATGVISTLQISKENMEKALTPEMLATDLALYLVRKGVPFRQAHTASGKAVHLAETKGITINKLSLEDLKSISPQFSSDVSQVFNFVNSVEQYTALAGTAKSSVTTQIEQLRELMKKQKEQA,val_WT_idx004241,ferricenium hexafluorophosphate +val_MD_idx007420,val,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)Cc3cccs3)[C@H]2SC1,MVKKSLRQFTLMATATVTLLLGSVPLYAQTADVQQKLAELERQSGGRLGVALINTADNSQILYRADERFAMCSTSKVMAVAAVLKKSESEPNLLNQRVEIKKSDLVNYNPIAEKHVDGTMSLAELSAAALQYSDNVAMNKLISHVGGPASVTAFARQLGDETFRLDRTEPTLNTAIPGDPRDTTSPRAMAQTLRNLTLGKALGDSQRAQLVTWMKGNTTGAASIQAGLPASWVVGDKTGSGDYGTTNDIAVIWPKDRAPLILVTYFTQPQPKAESNRDVLASAAKIVTNGL,val_MD_idx007420,penicillin g +val_MD_idx007147,val,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MADCCTPRKKLCWCVLLFFLVAGITGGAIGIYKWHYSGLNRWHGAGSTADFQKIIQERCDTYTQTIRPGSRSRNCQAIRQAFMSAFISKDPCKATKEDYNSLINLAPPTVPCGQQVFWSKTKELAHEYAKRRRLMTLEDTLLGYLAAGLRWCGEPGSSDLNIWSCPDWRKDCRTNYLSVFWEVLSERFAESACNTVRVVLNGSLENAFDSMSIFGRVEAPNLRPQVELEAWLVHDTGKPPSDSCSGSSIRKLKSILDGRNVKFRCMDNLSRDQFLQRS,val_MD_idx007147,n-acetyl-ser-asp-lys-pro +val_WT_idx002737,val,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MSLSNKLTLDKLDVKGKRVVMRVDFNVPMKNNQITNNQRIKAAVPSIKFCLDNGAKSVVLMSHLGRPDGVPMPDKYSLEPVAVELKSLLGKDVLFLKDCVGPEVEKACANPAAGSVILLENLRFHVEEEGKGKDASGNKVKAEPAKIEAFRASLSKLGDVYVNDAFGTAHRAHSSMVGVNLPQKAGGFLMKKELNYFAKALESPERPFLAILGGAKVADKIQLINNMLDKVNEMIIGGGMAFTFLKVLNNMEIGTSLFDEEGAKIVKDLMSKAEKNGVKITLPVDFVTADKFDENAKTGQATVASGIPAGWMGLDCGPESSKKYAEAVTRAKQIVWNGPVGVFEWEAFARGTKALMDEVVKATSRGCITIIGGGDTATCCAKWNTEDKVSHVSTGGGASLELLEGKVLPGVDALSNI,val_WT_idx002737,"2,6-dimethoxyphenol" +val_MD_idx007463,val,CN(C)C(=N)NCCCC(N)C(=O)O,MAGLGHPAAFGRATHAVVRALPESLGQHALRSAKGEEVDVARAERQHQLYVGVLGSKLGLQVVELPADESLPDCVFVEDVAVVCEETALITRPGAPSRRKEVDMMKEALEKLQLNIVEMKDENATLDGGDVLFTGREFFVGLSKRTNQRGAEILADTFKDYAVSTVPVADGLHLKSFCSMAGPNLIAIGSSESAQKALKIMQQMSDHRYDKLTVPDDIAANCIYLNIPNKGHVLLHRTPEEYPESAKVYEKLKDHMLIPVSMSELEKVDGGLTCCSVLINKKVDS,val_MD_idx007463,mezlocillin sodium +val_MD_idx002066,val,NCCCC[C@H](N)C(=O)O,MALSAIGFEGYEKRLEVTFFEPSIFQDSKGLGLRALTKSQLDEILTPAACTIVSSLSNDQLDSYVLSESSFFVYPYKVIIATCGTTKLLLSIPPLLKLAGELSLSVKSVKYTRGSFLCPGGQPFPHRSFSEEVSVLDGHFTQLGLNSVAYLMGNDDETKKWHVYAASAQDSSNCNNNVYTLEMCMTGLDREKAAVFYKDEADKTGSMTDNSGIRKILPKSEICDFEFEPCGYSMNSIEGDAISTIHVTPEDGFSYASFEAVGYDFNTLDLSQLVTRVLSCFEPKQFSVAVHSSVGANSYKPEITVDLEDYGCRERTFESLGEESGTVMYQTFEKLGKYCGSPRSTLKCEWSSNNSCSSEDEKDEGI,val_MD_idx002066,nad+ +val_MD_idx002934,val,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MKISRETLHQLIENKLCQAGLKREHAATVAEVLVYADARGIHSHGAVRVEYYAERISKGGTNREPEFRLEETGPCSAILHADNAAGQVAAKMGMEHAIKTAQQNGVAVVGISRMGHSGAISYFVQQAARAGFIGISMCQSAPMVVPFGGAEIYYGTNPLAFAAPGEGDEILTFDMATTVQAWGKVLDARSRNMSIPDTWAVDKNGVPTTDPFAVHALLPAAGPKGYGLMMMIDVLSGVLLGLPFGRQVSSMYDDLHAGRNLGQLHIVINPNFFSSSELFRQHLSQTMRELNAITPAPGFNQVYYPGQDQDIKQRKAAVEGIEIVDDIYQYLISDALYNTSYETKNPFAQ,val_MD_idx002934,cu2+ +val_MD_idx005220,val,CC(=O)C(=O)[O-],MTKVETRLEILDVTLRDGEQTRGVSFSTSEKLNIAKFLLQKLNVDRVEIASARVSKGELETVQKIMEWAATEQLTERIEILGFVDGNKTVDWIKDSGAKVLNLVTKGSLHHLEKQLGKTPKEFFTDVSFVIEYAIKSGLKINVYLEDWSNGFRNSPDYVKSLVEHLSKEHIERIFLPDTLGVLSPEETFQGVDSLIQKYPDIHFEFHGHNDYDLSVANSLQAIRAGVKGLHASINGLGERAGNTPLEALVTTIHDKSNSKTNINEIAITEASRLVEVFSGKRISANRPIVGEDVFTQTAGVHADGDKKGNLYANPILPERFGRKRSYALGKLAGKASISENVKQLGMVLSEVVLQKVLERVIELGDQNKLVTPEDLPFIIADVSGRTGEKVLTIKSCNIHSGIGIRPHAQIELEYQGKIHKEISEGDGGYDAFMNALTKITNRLGISIPKLIDYEVRIPPGGKTDALVETRITWNKSLDLEEDQTFKTMGVHPDQTVAAVHATEKMLNQILQPWQI,val_MD_idx005220,sucrose +val_MD_idx003784,val,N[C@@H](Cc1ccc(O)cc1)C(=O)O,MPTPSAPSPQPKGFRRAVSEQDAKQAEAVTSPRWIGRRQSLIEDARKEREAAAAAAAAAVASSEPGNPLEAVVFEERDGNAVLNLLFSLRGTKPSSLSRAVKVFETFEAKIHHLETRPAQRPLAGSPHLEYFVRFEVPSGDLAALLSSVRRVSDDVRSAREDKVPFFPRKVSELDKCHHLVTKFDPDLDLDHPGFSDQVYRQRRKLIAEIAFQYKHGEPIPHVEYTAEEIATFKEVYVTLKGLYATHACREHLEGFQLLERYCGYREDSIPQLEDVSRFLKERTGFQLRPVAGLLSARDFLASLAFRVFQCTQYIRHASSPMHSPEPDCCHELLGHVPMLADRTFAQFSQDIGLASLGASDEEIEKLSTVYFFTVEFGLCKQNGELKAYGAGLLSSYGELLHSLSEEPEVRAFDPDTAAVQPYQDQTYQPVYFVSESFNDAKDKLRNYASRIQRPFSVKFDPYTLAIDVLDSPHTIQRSLEGVQDELHTLAHALSAIS,val_MD_idx003784,levisoprenaline +val_WT_idx003032,val,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccc(Cl)cc1,MEGKVYHFRVKFGDTDAAGIVFYPNYYKWMDEACHHFLTELGFPTSELIDKKIGFPIVEATCQFKAPLLFADHVFIRTSIRELKDKSFILEHHFIKQGRVIASGHEKRVWANFSNGKLAVCPIPSSVRVAFANIGTCE,val_WT_idx003032,h2o2 +val_WT_idx005911,val,O=C(CO)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-],MSAAVASLFSLSGKTAIVTGGTRGIGQAMAFALAEAGADIILIQRDESNTSTRDEIVNRIGKKAWIHVAELSNRESIKGVIPALTSQGLKPEILLNCAGIQRRHPSEKFPDEDWDEVIQVNLTSVFTLCREFGAYLLARDESEFPTGRRGAIINVASLLTFQGGITVPAYAASKGGVAQLTKALSNEWVAKGINVNAIAPGYIATDMNTALINDSNRNAGIMARIPAGRWGKPEDFKGVIVFLASQASSYVSGEIITVDGGWMGR,val_WT_idx005911,atp +val_MD_idx000851,val,N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2,MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPMIMGRHTWESIGRPLPGRKNIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNSHSYCFEILERR,val_MD_idx000851,nadph +val_MD_idx008416,val,C/C(=C\C(=O)O)C(=O)O,MKIVDVLCTPGLTGFYFDDQRAIKKGAGHDGFTYTGSTVTEGFTQVRQKGESISVLLVLEDGQVAHGDCAAVQYSGAGGRDPLFLAKDFIPVIEKEIAPKLIGREITNFKPMAEEFDKMTVNGNRLHTAIRYGITQAILDAVAKTRKVTMAEVIRDEYNPGAEINAVPVFAQSGDDRYDNVDKMIIKEADVLPAALINNVEEKLGLKGEKLLEYVKWLRDRIIKLRVREDYAPIFHIDVYGTIGAAFDVDIKAMADYIQTLAEAAKPFHLRIEGPMDVEDRQKQMEAMRDLRAELDGRGVDAELVADEWCNTVEDVKFFTDNKAGHMVQIKTPDLGGVNNIADAIMYCKANGMGAYCGGTCNETNRSAEVTTNIGMACGARQVLAKPGMGVDEGMMIVKNEMNRVLALVGRRK,val_MD_idx008416,2-phospho-d-glycerate +val_MD_idx001042,val,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MTNATIAPTTTAAPVTKSVDAPTADENTPLFSPSLISPDVLAVLPADYTIRPLCRSDYKRGYLDVLRVLTTVGDINEEQWNSRYEWIRARSDEYYLLVVCDGEGRIVGTGSLVVERKFIHSLGMVGHIEDIAVEKGQQGKKLGLRIIQALDYVAEKVGCYKTILDCSEANEGFYIKCGFKRAGLEMAHRY,val_MD_idx001042,nadp+ +val_WT_idx010078,val,Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C,MGWDLGTRLFQRQEQRSRLSRIWLEKTRVFLEGSTRTPALPHCLFWLLQVPSTQDPLFPGYGPQCPVDLAGPPCLRPLFGGLGGYWRALQRGREGRTMTSRASELSPGRSVTAGIIIVGDEILKGHTQDTNTFFLCRTLRSLGVQVCRVSVVPDEVATIAAEVTSFSNRFTHVLTAGGIGPTHDDVTFEAVAQAFGDELKPHPKLEAATKALGGEGWEKLSLVPSSARLHYGTDPCTGQPFRFPLVSVRNVYLFPGIPELLRRVLEGMKGLFQNPAVQFHSKELYVAADEASIAPILAEAQAHFGRRLGLGSYPDWGSNYYQVKLTLDSEEEGPLEECLAYLTARLPQGSLVPYMPNAVEQASEAVYKLAESGSSLGKKVAGALQTIETSLAQYSLTQLCVGFNGGKDCTALLHLFHAAVQRKLPDVPNPLQILYIRSISPFPELEQFLQDTIKRYNLQMLEAEGSMKQALGELQARHPQLEAVLMGTRRTDPYSCSLCPFSPTDPGWPAFMRINPLLDWTYRDIWDFLRQLFVPYCILYDRGYTSLGSRENTVRNPALKCLSPGGHPTYRPAYLLENEEEERNSRT,val_WT_idx010078,(s)-camphorquinone +val_WT_idx012646,val,O=C=O,MSPQTETKASVGFKAGVKDYKLTYYTPEYETKDTDILAAFRVSPQPGVPPEEAGAAVAAESSTGTWTTVWTDGLTSLDRYKGRCYHIEPVAGEDNQWICYVAYPLDLFEEGSVTNMFTSIVGNVFGFKALRALRLEDLRIPPTYSKTFQGPPHGIQVERDKLNKYGRPLLGCTIKPKLGLSAKNYGRACYECLRGGLDFTKDDENVNSQPFMRWRDRFVFCAEAIYKSQAETGEIKGHYLNATAGTCEEMIKRAVFARELGVPIVMHDYLTGGFTANTTLAHYCRDNGLLLHIHRAMHAVIDRQKNHGMHFRVLAKALRMSGGDHIHSGTVVGKLEGEREMTLGFVDLLRDDFIEKDRARGIFFTQDWVSMPGVIPVASGGIHVWHMPALTEIFGDDSVLQFGGGTLGHPWGNAPGAAANRVALEACVQARNEGRDLAREGNEIIRAACKWSPELAAACEVWK,val_WT_idx012646,d-gln +val_WT_idx001689,val,Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C,MAAALLARASGPARRALCPRAWRQLHTIYQSVELPETHQMLLQTCRDFAEKELFPIAAQVDKEHLFPAAQVKKMGGLGLLAMDVPEELGGAGLDYLAYAIAMEEISRGCASTGVIMSVNNSLYLGPILKFGSKEQKQAWVTPFTSGDKIGCFALSEPGNGSDAGAASTTARAEGDSWVLNGTKAWITNAWEASAAVVFASTDRALQNKGISAFLVPMPTPGLTLGKKEDKLGIRGSSTANLIFEDCRIPKDSILGEPGMGFKIAMQTLDMGRIGIASQALGIAQTALDCAVNYAENRMAFGAPLTKLQVIQFKLADMALALESARLLTWRAAMLKDNKKPFIKEAAMAKLAASEAATAISHQAIQILGGMGYVTEMPAERHYRDARITEIYEGTSEIQRLVIAGHLLRSYRS,val_WT_idx001689,l-lactate +val_WT_idx007998,val,Cc1ccncc1C(=N)O,MESGFTSKDTYLSHFNPRDYLEKYYKFGSRHSAESQILKHLLKNLFKIFCLDGVKGDLLIDIGSGPTIYQLLSACESFKEIVVTDYSDQNLQELEKWLKKEPEAFDWSPVVTYVCDLEGNRVKGPEKEEKLRQAVKQVLKCDVTQSQPLGAVPLPPADCVLSTLCLDAACPDLPTYCRALRNLGSLLKPGGFLVIMDALKSSYYMIGEQKFSSLPLGREAVEAAVKEAGYTIEWFEVISQSYSSTMANNEGLFSLVARKLSRPL,val_WT_idx007998,dutp +val_MD_idx007093,val,OC[C@H]1O[C@@H](n2cnc3cncnc32)[C@H](O)[C@@H]1O,MAKNVVLDHDGNLDDFVAMVLLASNTEKVRLIGALCTDADCFVENGFNVTGKIMCLMHNNMNLPLFPIGKSAATAVNPFPKEWRCLAKNMDDMPILNIPENVELWDKIKAENEKYEGQQLLADLVMNSEEKVTICVTGPLSNVAWCIDKYGEKFTSKVEECVIMGGAVDVRGNVFLPSTDGTAEWNIYWDPASAKTVFGCPGLRRIMFSLDSTNTVPVRSPYVQRFGEQTNFLLSILVGTMWAMCTHCELLADGDGYYAWDALTAAYVVDQKVANVDPVPIDVVVDKQPNEGATVRTDAEKYPLTFVARNPEAEFFLDMLLRSARAC,val_MD_idx007093,leu-cys +val_MD_idx006464,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MVSLEKNDHLMLARQLPLKSVALILAGGRGTRLKDLTNKRAKPAVHFGGKFRIIDFALSNCINSGIRRMGVITQYQSHTLVQHIQRGWSFFNEEMNEFVDLLPAQQRMKGENWYRGTADAVTQNLDIIRRYKAEYVVILAGDHIYKQDYSRMLIDHVEKGARCTVACMPVPIEEASAFGVMAVDENDKIIEFVEKPANPPSMPNDPSKSLASMGIYVFDADYLYELLEEDDRDENSSHDAGKDLIPKITEAGLAYAHPFPLSCVQSDPDAEPYWRDVGTLEAYWKANLDLASVVPELDMYDRNWPIRTYNESLPPAKFVQDRSGSHGMTLNSLVSGGCVISGSVVVQSVLFSRVRVNSFCNIDSAVLLPEVWVGRSCRLRRCVIDRACVIPEGMVIGENAEEDARRFYRSEEGIVLVTREMLRKLGHKQER,val_MD_idx006464,succinyl-coa +val_MD_idx003567,val,NC(Cc1c[nH]c2ccc(F)cc12)C(=O)O,MPVDKNLRDLEPGIHTDLEGRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQSQTSELWLKLLAHELRAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVLETLTPSEYMGFRDVLGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAGQARLREVLEAPSLYEEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPVFERIYENTDRYWREYSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTGGSSGVGFLQQALALTFFPELFDVRTSVGVDNRPPQGSADAGKR,val_MD_idx003567,7-methoxycoumarin +val_MD_idx006950,val,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,MAKIIFPEDFIWGAATSSYQIEGAFNEDGKGESIWDRFSHTPGKIENGDTGDIACDHYHLYREDIELMKEIGIRSYRFSTSWPRILPEGKGRVNQKGLDFYKRLVDNLLKANIRPMITLYHWDLPQALQDKGGWTNRDTAKYFAEYARLMFEEFNGLVDLWVTHNEPWVVAFEGHAFGNHAPGTKDFKTALQVAHHLLLSHGMAVDIFREEDLPGEIGITLNLTPAYPAGDSEKDVKAASLLDDYINAWFLSPVFKGSYPEELHHIYEQNLGAFTTQPGDMDIISRDIDFLGINYYSRMVVRHKPGDNLFNAEVVKMEDRPSTEMGWEIYPQGLYDILVRVNKEYTDKPLYITENGAAFDDKLTEEGKIHDEKRINYLGDHFKQAYKALKDGVPLRGYYVWSLMDNFEWAYGYSKRYGLIYVDYENGNRRFLKDSALWYREVIEKGQVEAN,val_MD_idx006950,cellobiose +val_MD_idx005165,val,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MALLTAAARLLGTKNASCLVLAARHASASSTNLKDILADLIPKEQARIKTFRQQHGKTVVGQITVDMMYGGMRGMKGLVYETSVLDPDEGIRFRGFSIPECQKLLPKAKGGEEPLPEGLFWLLVTGHIPTEEQVSWLSKEWAKRAALPSHVVTMLDNFPTNLHPMSQLSAAVTALNSESNFARAYAQGISRTKYWELIYEDSMDLIAKLPCVAAKIYRNLYREGSGIGAIDSNLDWSHNFTNMLGYTDHQFTELTRLYLTIHSDHEGGNVSAHTSHLVGSALSDPYLSFAAAMNGLAGPLHGLANQEVLVWLTQLQKEVGKDVSDEKLRDYIWNTLNSGRVVPGYGHGVLRKTDPRYTCQREFALKHLPNDPMFKLVAQLYKIVPNVLLEQGKAKNPWPNVDAHSGVLLQYYGMTEMNYYTVLFGVSRALGVLAQLIWSRALGFPLERPKSMSTEGLMKFVDSKSG,val_MD_idx005165,udp-d-glucose +val_WT_idx010789,val,O=P(O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O,MGVSAVLLPLCLLSGVTSGLAVPASRNQSTCDTVDQGYQCFSETSHLWGQYAPFFSLANESAISPDVPAGCRVTFAQVLSRHGARYPTDSKGKKYSALIEEIQQNATTFDGKYAFLKTYNYSLGADDLTPFGEQELVNSGIKFYQRYESLTRNIIPFIRSSGSSRVIASGKKFIEGFQSTKLKDPRAQPGQSSPKIDVVISEASSSNNTLDPGTCTVFEDSELADAVEANFTATFVPSIRQRLENDLSGVSLTDTEVTYLMDMCSFDTISTSTVDTKLSPFCDLFTHEEWINYDYLQSLKKYYGHGAGNPLGPTQGVGYANELIARLTHSPVHDDTSSNHTLDSNPATFPLNSTLYADFSHDNGIISILFALGLYNGTKPLSTTTVENITQTDGFSSAWTVPFASRLYVEMMQCQAEQEPLVRVVVNDRVVPLHGCPVDALGRCTRDSFVRGLSFARSGGDWAECFA,val_WT_idx010789,nadph +val_MD_idx008286,val,N#CCCCCC(=N)O,MDGIHDLGGRAGLGPIKPESDEPVFHSDWERSVLTMFPAMALAGAFNLDQFRGAMEQIPPHDYLTSQYYEHYMHAMIHHGIEAGIFDSDELDRRTQYYMDHPDDTTPTRQDPQLVETISQLITHGADYRRPTDTEAAFAVGDKVIVRSDASPNTHTRRAGYVRGRVGEVVATHGAYVFPDTNALGAGESPEHLYTVRFSATELWGEPAAPNVVNHIDVFEPYLLPA,val_MD_idx008286,"3,5-dimethoxybenzaldehyde" +val_WT_idx010672,val,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CCCC(=O)O,MSANFTDKNGRQSKGVLLLRTLAMPSDTNANGDIFGGWIMSQMDMGGAILAKEIAHGRVVTVAVESMNFIKPISVGDVVCCYGQCLKVGRSSIKIKVEVWVKKVASEPIGERYCVTDAVFTFVAVDNNGRSRTIPRENNQELEKALALISEQPL,val_WT_idx010672,1-phenyl-1-propanone +val_MD_idx003002,val,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MLSTRTAAVAASASPASPWKLGGRSEGGASCDGCRTYRNTLRRRAAPAKVRALPPRRVDAVAMVSNAETETEKEQEEAAAASEELPVMPWATSVASGYTLLRDPHHNKGLAFTEEERDGHYLRGLLPPAVLSQELQIKKFMNTLRQYQTPLQRYIAMMNLQETDERLFYKLLIDNVVELLPFVYTPTVGEACQKYGSIFGRPQGLYVSLKDKGKVLEVLRNWPHRNIQVICVTDGERILGLGDLGCQGMGIPVGKLALYTALGGVDPSVCLPITIDVGTNNEFLLNDEFYIGLRQKRATGEEYDELIEEFMSAVKQFYGEKVLIQFEDFANHNAFDLLEKYSKSHLVFNDDIQGTASVVLAGLLAALKMVGGTLAEQTYLFLGAGEAGTGIAELIALEISKQTNAPIEECRKKVWLVDAKGLIVDSRKGSLQPFKKPWAHEHEPLKTLYDAVQSIKPTVLIGTSGVGRTFTKEIIEAMSSFNERPIIFSLSNPTSHSECTAEQAYTWSQGRSIFASGSPFAPVEYEGKTFVPGQSNNAYIFPGLGLGLVISGAVRVHEDMLLAASKALADQATQDNFEKGSIFPPFTSIRKISAHIAAAVAGKAYELGLATRLPPPSDLVKYAENCMYTPVYRNYR,val_MD_idx003002,h2o2 +val_MD_idx004277,val,C=Cc1c2[nH]c(c1C)Cc1[nH]c(c(CCC(=O)O)c1C)Cc1[nH]c(c(C)c1CCC(=O)O)Cc1[nH]c(c(C)c1C=C)C2,MGRTVVVLGGGISGLAASYHLSRAPCPPKVVLVESSERLGGWIRSVRGPNGAIFELGPRGIRPAGALGARTLLLVSELGLDSEVLPVRGDHPAAQNRFLYVGGALHALPTGLRGLLRPSPPFSKPLFWAGLRELTKPRGKEPDETVHSFAQRRLGPEVASLAMDSLCRGVFAGNSRELSIRSCFPSLFQAEQTHRSILLGLLLGAGRTPQPDSALIRQALAERWSQWSLRGGLEMLPQALETHLTSRGVSVLRGQPVCGLSLQAEGRWKVSLRDSSLEADHVISAIPASVLSELLPAEAAPLARALSAITAVSVAVVNLQYQGAHLPVQGAGHLVPSSEDPGVLGIVYDSVAFPEQDGSPPGLRVTVMLGGSWLQTLEASGCVLSQELFQQRAQEAAATQLGLKEMPSHCLVHLHKNCIPQYTLGHWQKLESARQFLTAHRLPLTLAGASYEGVAVNDCIESGRQAAVSVLGTEPNS,val_MD_idx004277,l-glutamate +val_WT_idx002460,val,O=C[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MKQKVVSIGDINVANDLPFVLFGGMNVLESRDLAMRICEHYVTVTQKLGIPYVFKASFDKANRSSIHSYRGPGLEEGMKIFQELKQTFGVKIITDVHEPSQAQPVADVVDVIQLPAFLARQTDLVEAMAKTGAVINVKKPQFVSPGQMGNIVDKFKEGGNEKVILCDRGANFGYDNLVVDMLGFSIMKKVSGNSPVIFDVTHALQCRDPFGAASGGRRAQVAELARAGMAVGLAGLFIEAHPDPEHAKCDGPSALPLAKLEPFLKQMKAIDDLVKGFEELDTSK,val_WT_idx002460,"9,10-phenanthroquinone" +val_WT_idx003141,val,N=c1nc(O)c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3O)c2[nH]1,MGSGSSSYRPKAIYLDIDGRIQKVIFSKYCNSSDIMDLFCIATGLPRNTTISLLTTDDAMVSIDPTMPANSERTPYKVRPVAIKQLSAGVEDKRTTSRGQSAERPLRDRRVVGLEQPRREGAFESGQVEPRPREPQGCYQEGQRIPPEREELIQSVLAQVAEQFSRAFKINELKAEVANHLAVLEKRVELEGLKVVEIEKCKSDIKKMREELAARSSRTNCPCKYSFLDNHKKLTPRRDVPTYPKYLLSPETIEALRKPTFDVWLWEPNEMLSCLEHMYHDLGLVRDFSINPVTLRRWLFCVHDNYRNNPFHNFRHCFCVAQMMYSMVWLCSLQEKFSQTDILILMTAAICHDLDHPGYNNTYQINARTELAVRYNDISPLENHHCAVAFQILAEPECNIFSNIPPDGFKQIRQGMITLILATDMARHAEIMDSFKEKMENFDYSNEEHMTLLKMILIKCCDISNEVRPMEVAEPWVDCLLEEYFMQSDREKSEGLPVAPFMDRDKVTKATAQIGFIKFVLIPMFETVTKLFPMVEEIMLQPLWESRDRYEELKRIDDAMKELQKKTDSLTSGATEKSRERSRDVKNSEGDCA,val_WT_idx003141,h2o2 +val_MD_idx008072,val,O=Cc1ccccc1,MVTAHFVLIHTICHGAWIWHKLKPALERAGHKVTALDMAASGIDPRQIEQINSFDEYSEPLLTFLEKLPQGEKVIIVGESCAGLNIAIAADRYVDKIAAGVFMNSLLPDTVHSPSYTVEKLLESFPDWRDTEYFTFTNITGETITTMKLGFVLLRENLFTKCTDGEYELAKMVMRKGSLFQNVLAQRPKFTEKGYGSIKKVYIWTDQDKIFLPDFQRWQIANYKPDKVYQVQGGDHKLQLTKTEEVAHILQEVADAYA,val_MD_idx008072,l-ornithine +val_MD_idx000439,val,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MNLEKFVDELPIPEVAEPVKKNPRQTYYEIAMEEVFLKVHSDLPPTKLWTYNGGLPGPTIKANRNEKVKVKWMNKLPLKHFLPVDHTIHAGHHDEPEVKTVVHLHGGVTPASSDGYPEAWFSRDFEATGPFFEREVYEYPNHQQACTLWYHDHAMALTRLNVYAGLAGFYLISDAFEKSLELPKDEYDIPLMIMDRTFQEDGALFYPSRPNNTPEDSDLPDPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRILNASNTRTYELHLDNDATILQIGSDGGFLPRPVHHQSFSIAPAERFDVIIDFSAYENQTIVLKNKAGCGQEVNPETDANIMQFKVTRPLKGRAAKTLRPIFKPLPPLRPSRADNERTLTLTGTQDKYGRPILLLDNQFWNDPVTENPRLGSVEVWNIVNPTRGTHPIHLHLVQFRVIDRRPFDTDIYQSTGEIVYTGPNEAPPLHEQGYKDTIQAHAGEVIRIIARFVPYSGRYVWHCHILEHEDYDMMRPMDIIQ,val_MD_idx000439,benzyl alcohol +val_WT_idx011007,val,OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO,MYKIIGREIYGKGRKGRYIVKFTRHWPQYAKNIYLIGEFTSLYPGFVKLRKIEEQGIVYLKLWPGEYGYGFQIDNDFENVLDPDNEEKKCVHTSFFPEYKKCLSKLVIKEPDNPLDKIIHIEESGFIHKFNGEIIIRLIAPTEINEPLIDLGNEIREPLTKHVVGDNIVYQYIIPSRSILRYRFIFNYNDKKLFYGDEGVSENSSYIVVNSKYIPGVDKPRWYMGTVYYQIFIDSFDNGDPNNDPPNRIKKTVPREYGYYGGDLAGIMKHIDHLEDLGVETIYLTPIFSSTSYHRYDTIDYKSIDKYLGTMEDFEKLVQVLHSRKIKIVLDITMHHTNPCNELFVKALREGENSPYWEMFSFLSPPPKEIVELMLKYIDGEECRSRELYKLDYFRNNKPFYEAFFNIWLMAKFNHDNPRTVDYFIDITKFWIDKGIDGFRIDVAMGIHYSWMKQYYEYIKNTYPDFLVLGELAENPRIYMDYFDSAMNYYLRKAILELLIYKRIDLNEFISRINNVYAYIPHYKALSLYNMLGSHDVPRIKSMVQNNKLLKLMYVLIFALPGSPVIYYGDEIGLEGGRDPDNRRPMIWDRGNWDLELYEHIKKLIRIYKSCRSMRHGYFLVENLGSNLLFIKRWINNEEIIFLLNVSSKDISVDLKKLGKYSFDIYNEKNIDQHVENNVLLRGYGFLILGSKPCNI,val_WT_idx011007,glycerol +val_MD_idx002420,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MDGLVAQCSARLLQQEKEIKSLTAEIDRLKNCGHLEDSPSLDQLREENLKLKYRLNILQRSLQAEKRRRPTKNMININSRLQDVFGCAIKAAYPDLDNPPLVVTPSQQPKFGDYQCNSAMGISQMLKAKEQKVNPRGIAENITKHLPNNEYIDRVEIAGPGFINVHLRKDFVSEQLTNLLVNGIQLPALGENKKVIVDFSSPNIAKEMHVGHLRSTIIGESMSRLFEFAGYDVLRLNHVGDWGTQFGMLIAHLQDQFPDYLTVSPPIGDLQAFYKESKKRFDTEEEFKKRAYQCVVSLQSKDPDFIKAWNLICDVSRAEFNKIYDALDITLIERGESFYQDRMKDIVKEFEDKGYVQVDDGRKIVFVPGCSIPLTIVKSDGGFTYDTSDLAAIKQRLFEEKANKIIYVVDNGQAVHFQTIFAAAQMIGWYDPKVTQVTHVGFGVVLGEDKKKFKTRSGETVRLVDLLGEGLKRSMDKLKEKERDKVLTEEELTAAQTSIAYGCIKSADLSHNRLNDYIFSFDKMLDDRGNTAAYLLYAFTRIRSIARLANVDEEMLQKAARETKIVLDHEKEWKLGRCILRFPEILQKMLDDLFLHTLYDYIYELATTFTEFYDSCYCVEKDRQTGKVLKVNMWRMLLCEAVAAVMAKGFDILGIKPVQRM,val_MD_idx002420,pyruvate +val_MD_idx005456,val,CSC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,MDNLLRHLKISKEQITPVVLVVGDPGRVDKIKVVCDSYVDLAYNREYKSVECHYKGQKFLCVSHGVGSAGCAVCFEELCQNGAKVIIRAGSCGSLQPDLIKRGDICICNAAVREDRVSHLLIHGDFPAVGDFDVYDTLNKCAQELNVPVFNGISVSSDMFYPNKIIPSRLEDYSKANAAVVEMELATLMVIGTLRKVKTGGILIVDGCPFKWDEGDFDNNLVPHQLENMIKIALGACAKLATKYA,val_MD_idx005456,2-oxoglutarate +val_MD_idx000978,val,O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1,MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFSIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV,val_MD_idx000978,menadione +val_WT_idx003644,val,CC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)[C@H](N)c3ccccc3)[C@H]2SC1,MMRKSLCCALLLGISCSALATPVSEKQLAEVVANTITPLMKAQSVPGMAVAVIYQGKPHYYTFGKADIAANKPVTPQTLFELGSISKTFTGVLGGDAIARGEISLDDAVTRYWPQLTGKQWQGIRMLDLATYTAGGLPLQVPDEVTDNASLLRFYQNWQPQWKPGTTRLYANASIGLFGALAVKPSGMPYEQAMTTRVLKPLKLDHTWINVPKAEEAHYAWGYRDGKAVRVSPGMLDAQAYGVKTNVQDMANWVMANMAPENVADASLKQGIALAQSRYWRIGSMYQGLGWEMLNWPVEANTVVEGSDSKVALAPLPVAEVNPPAPPVKASWVHKTGSTGGFGSYVAFIPEKQIGIVMLANTSYPNPARVEAAYHILEALQ,val_WT_idx003644,nadph +val_WT_idx002106,val,CCCc1cc(O)cc(O)c1,MVLISEDSRELLQAHVELWNQTYSFMKSVALAVALDLHIADAIHRRGGAATLSQILGEIGVRPCKLPGLHRIMRVLTVSGTFTIVQPSAETMSSESDGREPVYKLTTASSLLVSSESSATASLSPMLNHVLSPFRDSPLSMGLTAWFRHDEDEQAPGMCPFTLMYGTTLWEVCRRDDAINALFNNAMAADSNFLMQILLKEFSEVFLGIDSLVDVAGGVGGATMAIAAAFPCLKCTVLDLPHVVAKAPSSSIGNVQFVGGDMFESIPPANVVLLKWILHDWSNDECIKILKNCKQAIPSRDAGGKIIIIDVVVGSDSSDTKLLETQVIYDLHLMKIGGVERDEQEWKKIFLEAGFKDYKIMPILGLRSIIELYP,val_WT_idx002106,isocitrate +val_WT_idx005966,val,CC(=O)[C@](C)(O)C(=O)O,MKIYYDQDADIGFIKDKTVAILGFGSQGHAHALNLRDSGIKVVVGLRPGSRNEEKARKAGLEVLPVGEAVRRADVVMILLPDETQGAVYKAEVEPNLKEGAALAFAHGFNIHFGQIKPRRDLDVWMVAPKGPGHLVRSEYEKGSGVPSLVAVYQDASGSAFPTALAYAKANGGTRAGTIATTFKDETETDLFGEQTVLCGGLTQLIAAGFETLVEAGYPPEMAYFECLHEVKLIVDLIYESGFAGMRYSISNTAEYGDYTRGPMVINREETKARMREVLRQIQQGEFAREWMLENVVGQPTLNANRNYWKDHPIEQVGPKLRAMMPFLKSRFTKEEVGS,val_WT_idx005966,acetyl phosphate +val_MD_idx000769,val,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSLVEKTSIIKDFTLFEKMSEHEQVVFCNDPATGLRAIIAIHDTTLGPALGGCRMQPYNSVEEALEDALRLSKGMTYKCAASDVDFGGGKAVIIGDPQKDKSPELFRAFGQFVDSLGGRFYTGTDMGTNMEDFIHAMKETNCIDGVPEAYGGGGDSSIPTAMGVLYGIKATNKMLFGKDDLGGVTYAIQGLGKVGYKVAEGLLEEGAHLFVTDINEQTLEAIQEKAKTTSGSVTVVASDEIYSQEADVFVPCAFGGVVNDETMKQFKVKAIAGSANNQLLTEDHGRHLADKGILYAPDYIVNSGGLIQVADELYEVNKERVLAKTKHIYDAILEVYQQAELDQITTMEAANRMCEQRMAARGRRNSFFTSSVKPKWDIRN,val_MD_idx000769,d-fructose +val_MD_idx008230,val,O=C([O-])C[C@H](O)C(=O)[O-],MLRASATRFLSQAKNMNNSPRLFSSASAALQKFRAERDTFGDLQVPADRYWGAQTQRSLQNFDIGGPTERMPEPLIRAFGVLKKAAATVNMTYGLDPKVGEAIQKAADEVIDGSLIDHFPLVVWQTGSGTQTKMNVNEVISNRAIELLGGELGSKAPVHPNMHVNMSQSSNDTFPTAMHVAAVVEIHGRLIPALTTLRDALQAKSAEFEHIIKIGRTHLQDATPLTLGQEFSGYTQQLTYGIARVQGTLERLYNLAQGGTAVGTGLNTRKGFDAKVAEAIASITGLPFKTAPNKFEALAAHDALVEAHGALNTVACSLMKIANDIRYLGSGPRCGLGELSLPENEPGSSIMPGKVNPTQCEAMTMVCAQVMGNNTAISVAGSNGQFELNVFKPVMIKNLIQSIRLISDASISFTKNCVVGIEANEKKISSIMNESLMLVTALNPHIGYDKAAKCAKKAHKEGTTLKEAALSLGYLTSEEFDQWVRPEDMISAKD,val_MD_idx008230,d-fructose 1-phosphate +val_MD_idx003586,val,NCCC[C@H](N)C(=O)O,MNKNNRHPADGKKPITIFGPDFPFAFDDWLEHPAGLGSIPAARHGEEVAIVGAGIAGLVAAYELMKLGLKPVVYEASKMGGRLRSQAFNGTDGIIAELGGMRFPVSSTAFYHYVDKLGLETKPFPNPLTPASRSTVIDLEGQTYYAEKAADLPALFQEVTDAWADALESGARFGDIQQAIRDRDVPRLKELWNTLVPLWDDRTFYDFVATSKAFAKLSFQHREVFGQVGFGTGGWDSEFPNSMLEIFRVVMTNCDDHQHLVVGGVEQVPQGIWRHVPERCAHWPEGTSLSSLHGGAPRTGVKRIARASDGRLAVTDNWGDCRHYAAVLTTCQSWLLTTQIDCEESLFSQKMWMALDRTRYMQSSKTFVMVDRPFWKDKDPETGRDLMSMTLTDRLTRGTYLFDNGDDKPGVICLSYAWMSDALKMLPHPVEKRVQLALDALKKIYPKTDIAGHIIGDPITISWEADPHFLGAFKGALPGHYRYNQRMYAHFMQAQMPVEQRGIFIAGDDVSWTPAWVEGAVQTSLNAVWGIMNHFGGKTHADNPGPGDVFDEIGQIALAD,val_MD_idx003586,"benzo[a]pyrene-7,8-diol" +val_MD_idx000637,val,OO,MSRQSISLRFPLLLLLLSPSPVFSADPGAPAPVNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPEIWTWLRTTLRPSPSFIHFLLTHGRWLWDFVNATFIRDTLMRLVLTVRSNLIPSPPTYNIAHDYISWESFSNVSYYTRILPSVPRDCPTPMDTKGKKQLPDAEFLSRRFLLRRKFIPDPQSTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDNLERQYQLRLFKDGKLKYQMLNGEVYPPSVEEAPVLMHYPRGIPPQSQMAVGQEVFGGLPGLMLYATIWLREHNRVCDLLKAEHPTWGDEQLFQTARLILIGETIKIVIEEYVQQLSGYFLQLKFDPELLFGAQFQYRNRIAMEFNQLYHWHPLMPDSFRVGPQDYSYEQFLFNTSMLVDYGVEALVDAFSRQPAGRIGGGRNIDHHILHVAVDVIKESRVLRLQPFNEYRKRFGMKPYTSFQELTGEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEMGAPFSLKGLLGNPICSPEYWKASTFGGEVGFNLVKTATLKKLVCLNTKTCPYVSFHVPDPRQEDRPGVERPPTEL,val_MD_idx000637,d-threose +val_WT_idx000839,val,O=P(O)(O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MKCSLGLEKCPDDTLRCFPKIEQPFGIVIFGASGDLTKRKLIPALNRLFEAGILPERFFVLGAARTKMDDKKFRSRFDANPDFLEHCSYISVDYQDPESFKQLKNTIETLIKRIDSSNLVFYLAVPPDLYIPILENLSKTGLNEKPARVVIEKPFGKDLESARRLEDTLQKYFQEDQIFRIDHYLGKETVQNILVFRFANFIFEEIWNNKFVDHVQITMAEDIGVEHRAGYFENVGLLRDIFQNHMLQILALIAMEPPSSFNGENFRNERVKLLRSIRPFPVEELESWIVRGQYGRGVVNGKEVPAYREEPGVAKDSNVETFVAMKLFIDNWRWSGVPFYLRSGKRLPKKITEVAVVFKKIPHSIFAGVPSDELEPNTIVFTLQPNEGISLEFQVKRPCPGMFPQLLSMDFRYEDYFGVKLPDAYERLLLDVILGDPTLFMRRDDLEVSWELLDPVLKAWENDPVRFSPYVYPAGTWGPREADLLIERDGRKWRKL,val_WT_idx000839,d-xylose +val_MD_idx000182,val,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MLSRLRVVSTTCTLACRHLHIKEKGKPLMLNPRTNKGMAFTLQERQMLGLQGLLPPKIETQDIQALRFHRNLKKMTSPLEKYIYIMGIQERNEKLFYRILQDDIESLMPIVYTPTVGLACSQYGHIFRRPKGLFISISDRGHVRSIVDNWPENHVKAVVVTDGEAILGLGDLGVYGMGIPVGKLCLYTACAGIRPDRCLPVCIDVGTDNIALLKDPFYMGLYQKRDRTQQYDDLIDEFMKAITDRYGRNTLIQFEDFGNHNAFRFLRKYREKYCTFNDDIQGTAAVALAGLLAAQKVISKPISEHKILFLGAGEAALGIANLIVMSMVENGLSEQEAQKKIWMFDKYGLLVKGRKAKIDSYQEPFTHSAPESIPDTFEDAVNILKPSTIIGVAGAGRLFTPDVIRAMASINERPVIFALSNPTAQAECTAEEAYTLTEGRCLFASGSPFGPVKLTDGRVFTPGQGNNVYIFPGVALAVILCNTRHISDSVFLEAAKALTSQLTDEELAQGRLYPPLANIQEVSINIAIKVTEYLYANKMAFRYPEPEDKAKYVKERTWRSEYDSLLPDVYEWPESASSPPVITE,val_MD_idx000182,nad+ +val_WT_idx008652,val,COc1cc(C(=O)O)ccc1[O-],MGSEALVHVLLVSFPGQGHVNPLLRLGKRLASKGLLVTFTTPESIGKAMRKASNIGEELSPVGDGFIRFEFFEDGWDEDETRRQDLDQYLPQLEKVGKVLIPEMIRRNAEQGRPISCLINNPFIPWVSDVADSLGLPSAMLWVQSCACFTSYYYYYHGLVPFPSETAMEIDVQLPCMPLLKHDEVPSFLYPTTPYPFLRRAIMGQYKNLDKPFCILMDTFQELEHEIIEYMSKISPIKTVGPLFKNPKAPNATVKGDFMKADDCVGWLDSKPASSIVYVSFGSVVYLKQDQWDEIAYGLLNSGVNFLWVMKPPHKDSGYEVLKMPEGFLEKAGDRGKVVQWSPQEQVLAHPSVACFVTHCGWNSTMEALTSGMPVVAFPQWGDQVTDAKYLVDVFKVGVRMCRGEAENKLITRDVVEQCLREATSGPKAEEMKQNAKKWSAAAEAAVAEGGSSDRNIQAFVDEVKRRSLEVLAASGKSTANGGADLANKVAGNGVAELGEPKVNGELKVVS,val_WT_idx008652,l-tyrosine +val_WT_idx007346,val,O=C(O)C(=O)CC1(C(=O)O)C=CC(O)C=C1,MKIKKESLEMRQMRKKVVLIGTGLIGGSLALAIKKDHDVTITGYDIFQEQVERAKELHVVDEIAVDLQHACEEAHLIVFASPVEETKKLLHKLASFHLREDVIVTDVGSTKGSIMNEAEALFSKEISFIGGHPMAGSHKTGVESAKAHLFENAFYILTPMHHVPNEHVEELKDWLKGTGSHFLVLNTEEHDYVTGIVSHFPHLIAAGLVKQVEKHAGDNPLIHQLAAGGFKDITRIASSSPKMWSDIVKQNREHLMVLLKEWISEMEDLYDTVSSGDAGEIQNYFADAKEYRDSLPVRKRGAIPAYHDLYVDVLDKVGALAHVTSILAREEISITNLQILEAREGLLGVLRISFQREEDRMKAKLALGEEKYQTYETI,val_WT_idx007346,cephapirin +val_MD_idx001683,val,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CCC(=O)O,MTERIRNVALRSKVCPAETASELIKHGDVVGTSGFTGAGYPKEVPKALAQRMEAAHDRGEKYQISLITGASTGPQLDGELAKANGVYFRSPFNTDATMRNRINAGETEYFDNHLGQVAGRAVQGNYGKFNIALVEATAITEDGGIVPTSSVGNSQTFLNLAEKVIIEVNEWQNPMLEGIHDIWDGNVSGVPTRDIVPIVRADQRVGGPVLRVNPDKIAAIVRTNDRDENAPFAAPDETAKAIAGYLLDFFGHEVKQNRLPPSLLPLQSGVGNVANAVLEGLKEGPFENLVGYSEVIQDGMLAMLDSGRMRIASASSFSLSPEAAEEINNRMDFFRSKIILRQQDVSNSPGIIRRLGCIAMNGMIEADIYGNVNSTRVMGSKMMNGIGGSGDFARSSYLSIFLSPSTAKGGKISAIVPMAAHVDHIMQDAQIFVTEQGLADLRGLSPVQRAREIISKCAHPDYRPMLQDYFDRALKNSFGKHTPHLLTEALSWHQRFIDTGTMLPS,val_MD_idx001683,nadh +val_WT_idx001996,val,Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(=N)[nH]1,MSTEIKTQVVVLGAGPAGYSAAFRCADLGLETVIVERYNTLGGVCLNVGCIPSKALLHVAKVIEEAKALAEHGIVFGEPKTDIDKIRTWKEKVINQLTGGLAGMAKGRKVKVVNGLGKFTGANTLEVEGENGKTVINFDNAIIAAGSRPIQLPFIPHEDPRIWDSTDALELKEVPERLLVMGGGIIGLEMGTVYHALGSQIDVVEMFDQVIPAADKDIVKVFTKRISKKFNLMLETKVTAVEAKEDGIYVTMEGKKAPAEPQRYDAVLVAIGRVPNGKNLDAGKAGVEVDDRGFIRVDKQLRTNVPHIFAIGDIVGQPMLAHKGVHEGHVAAEVIAGKKHYFDPKVIPSIAYTEPEVAWVGLTEKEAKEKGISYETATFPWAASGRAIASDCADGMTKLIFDKESHRVIGGAIVGTNGGELLGEIGLAIEMGCDAEDIALTIHAHPTLHESVGLAAEVFEGSITDLPNPKAKKK,val_WT_idx001996,l-malate +val_WT_idx002369,val,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MAEKPKLHYFNARGRMESTRWLLAAAGVEFEEKFIKSAEDLDKLRNDGYLMFQQVPMVEIDGMKLVQTRAILNYIASKYNLYGKDIKERALIDMYIEGIADLGEMILLLPVCPPEEKDAKLALIKEKIKNRYFPAFEKVLKSHGQDYLVGNKLSRADIHLVELLYYVEELDSSLISSFPLLKALKTRISNLPTVKKFLQPGSPRKPPMDEKSLEEARKIFRF,val_WT_idx002369,nadp+ +val_WT_idx005359,val,O=C(O)C1=CC(=O)[C@@H](O)[C@H](O)C1,MGSVPFTTSDLQTSTSGFRSSPTLLCTPLMGTTVDQMLIEMRKAKEIGADLVEIRLDCLRNFNPHQDLQILIKQSPLPTLVTYRPVWEGGQYEGDESKRQDALRLAMQLGAHYIDVELEVAHDFNSSILGKKPDNFKIIVSSHNFHNTPSAEAIGNLVARIQATGADIAKIATTALDITDCARIFQITVHSQIPIIGIVMGERGLISRILSPKFGGYLTYGALEAGAISAPGQPTAKDLLDLYNFRLIRPDTKVYGIIGKPVGHSKSPLLFNASYKSVGLNAVYLHFLVDDVEKFFNTYSAVDFASGCSCTIPHKEAALKCMDEIDPIAKKIGAINNIVRRPDGTLTAFNTDYIGAISAIEDGLRGLNGVSSGASPLAGKLFVVLGAGGAGKSLAYGAAQKGARVVVANRTFERAKELADKVGGQAMTLAEVENFHPEEGMVLANTTSVGMKPKIDETPLAKHALKHYCLVFDAIYTPKDTRLLREARETGAVIVYGTEMLIRQGFEQYKNFTGLPAPEELFRTLMEKHA,val_WT_idx005359,isopentenyl diphosphate +val_WT_idx012633,val,O=C(O)[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,MAQKEANGSSNGEHTTRPPPTPSPLRFSKFFQANLRILVTGGAGFIGSHLVDKLMENEKHEVIVADNFFTGSKDNLKKWIGHPRFELIRHDVTQPLLVEVDQIYHLACPASPIFYKHNPVKTIKTNVIGTLNMLGLAKRVGARILLTSTSEVYGDPLEHPQTEAYWGNVNPIGVRSCYDEGKRVAETLMFDYHRQHGIEIRIARIFNTYGPRMNIDDGRVVSNFIAQAVRGEPLTVQKPGTQTRSFCYVADMVNGLIKLMNGDNTGPINLGNPGEFTMLELAENVKELINPEVTVTMTENTPDDPRQRKPDITKAKEVLGWEPKIVLRDGLVLMEDDFRERLQVPKKNQA,val_WT_idx012633,tyramine +val_WT_idx002155,val,CCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MESLKEMRKAQKSEGPAAILAIGTATPDNVYIQADYPDYYFKITKSEHMTELKDKFKTLCEKSMIRKRHMCFSQEFLKANPEVCKHMGKSLNARQDIAVVETPRIGKEAAVKAIKEWGHPKSSITHLIFCTSAGVDMPGADYQLTRMLGLNPSVKRMMIYQQGCYAGGTVLRLAKDLAENNKGSRVLVVCSELTAPTFRGPSPDAVDSLVGQALFADGAAALVVGADPDTSVERALYYIVSASQMLLPDSDGAIEGHIREEGLTVHLKKDVPALFSANIDTPLVEAFRPLGISDWNSIFWIAHPGGPAILDQIEVKLGLKEDKLRASKHVMSEYGNMSSSCVLFVLDEMRNKSLQDGKSTTGEGLDWGVLFGFGPGLTVETVVLRSVPVEA,val_WT_idx002155,isocitrate +val_WT_idx002436,val,CC(=O)OC[C@H](N)C(=O)O,MASRIAKDVTELIGNTPLVYLNNVAEGCVGRVAAKLEMMEPCSSVKDRIGFSMISDAEKKGLIKPGESVLIEPTSGNTGVGLAFTAAAKGYKLIITMPASMSTERRIILLAFGVELVLTDPAKGMKGAIAKAEEILAKTPNGYMLQQFENPANPKIHYETTGPEIWKGTGGKIDGFVSGIGTGGTITGAGKYLKEQNANVKLYGVEPVESAILSGGKPGPHKIQGIGAGFIPSVLNVDLIDEVVQVSSDESIDMARQLALKEGLLVGISSGAAAAAAIKLAQRPENAGKLFVAIFPSFGERYLSTVLFDATRKEAEAMTFEA,val_WT_idx002436,3-phospho-d-glycerate +val_MD_idx008105,val,C[C@H](O)[C@H](N)C(=O)O,MRYIDLRSDTVTQPTDAMRQCMLHAEVGDDVYGEDPGVNALEAYGADLLGKEAALFVPSGTMSNLLAVMSHCQRGEGAVLGSAAHIYRYEAQGSAVLGSVALQPVPMQADGSLALADVRAAIAPDDVHFTPTRLVCLENTHNGKVLPLPYLREMRELVDEHGLQLHLDGAFLFNAVVASGHTVRELVAPFDSVSICLSKGLGAPVGSLLVGSHAFIARARRLRKMVGGGMRQAGILAQAGLFALQQHVVRLADDHRRARQLAEGLAALPGIRLDLAQVQTNMVFLQLTSGESAPLLAFMKARGILFSGYGELRLVTHLQIHDDDIEEVIDAFTEYLGA,val_MD_idx008105,oxalate +val_WT_idx006353,val,CC(=O)C(=O)[O-],MTAAHPVAQLTAEAYPKVKRNPNFKVLDSEDLAYFRSILSNDEILNSQAPEELASFNQDWMKKYRGQSNLILLPNSTDKVSKIMKYCNDKKLAVVPQGGNTDLVGASVPVFDEIVLSLRNMNKVRDFDPVSGTFKCDAGVVMRDAHQFLHDHDHIFPLDLPSRNNCQVGGVVSTNAGGLNFLRYGSLHGNVLGLEVVLPNGEIISNINALRKDNTGYDLKQLFIGAEGTIGVVTGVSIVAAAKPKALNAVFFGIENFDTVQKLFVKAKSELSEILSAFEFMDRGSIECTIEYLKDLPFPLENQHNFYVLIETSGSNKRHDDEKLTAFLKDTTDSKLISEGMMAKDKADFDRLWTWRKSVPTACNSYGGMYKYDMSLQLKDLYSVSAAVTERLNAAGLIGDAPKPVVKSCGYGHVGDGNIHLNIAVREFTKQIEDLLEPFVYEYIASKKGSISAEHGIGFHKKGKLHYTRSDIEIRFMKDIKNHYDPNGILNPYKYI,val_WT_idx006353,gtp +val_WT_idx003345,val,N[C@@H](CCS)C(=O)O,MSDKLPYKVADIGLAAWGRKALDIAENEMPGLMRMRERYSASKPLKGARIAGCLHMTVETAVLIETLVTLGAEVQWSSCNIFSTQDHAAAAIAKAGIPVYAWKGETDEEYLWCIEQTLYFKDGPLNMILDDGGDLTNLIHTKYPQLLPGIRGISEETTTGVHNLYKMMANGILKVPAINVNDSVTKSKFDNLYGCRESLIDGIKRATDVMIAGKVAVVAGYGDVGKGCAQALRGFGARVIITEIDPINALQAAMEGYEVTTMDEACQEGNIFVTTTGCIDIILGRHFEQMKDDAIVCNIGHFDVEIDVKWLNENAVEKVNIKPQVDRYRLKNGRRIILLAEGRLVNLGCAMGHPSFVMSNSFTNQVMAQIELWTHPDKYPVGVHFLPKKLDEAVAEAHLGKLNVKLTKLTEKQAQYLGMSCDGPFKPDHYRY,val_WT_idx003345,l-tryptophan +val_MD_idx002563,val,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MASSASKTNIGVFTNPQHDLWISEASPSLESVQKGEELKEGEVTVAVRSTGICGSDVHFWKHGCIGPMIVECDHVLGHESAGEVIAVHPSVKSIKVGDRVAIEPQVICNACEPCLTGRYNGCERVDFLSTPPVPGLLRRYVNHPAVWCHKIGNMSYENGAMLEPLSVALAGLQRAGVRLGDPVLICGAGPIGLITMLCAKAAGACPLVITSRDEGRLKFAKEICPEVVTHKVERLSAEESAKKIVESFGGIEPAVALECTGVESSIAAAIWAVKFGGKVFVIGVGKNEIQIPFMRASVREVDLQFQYRYCNTWPRAIRLVENGLVDLTRLVTHRFPLEDALKAFETASDPKTGAIKVQIQSLE,val_MD_idx002563,"2,4-hexadien-1-ol" +val_MD_idx003583,val,O=C(O)CCC(=O)C(=O)O,MTNLQTFELPTEVTGCAADISLGRALIQAWQKDGIFQIKTDSEQDRKTQEAMAASKQFCKEPLTFKSSCVSDLTYSGYVASGEEVTAGKPDFPEIFTVCKDLSVGDQRVKAGWPCHGPVPWPNNTYQKSMKTFMEELGLAGERLLKLTALGFELPINTFTDLTRDGWQHMRVLRFPPQTSTLSRGIGAHTDYGLLVIAAQDDVGGLYIRPPVEGEKRNRNWLPGESSAGMFEHDEPWTFVTPTPGVWTVFPGDILQFMTGGQLLSTPHKVKLNTRERFACAYFHEPNFEASAYPLFEPSANERIHYGEHFTNMFMRCYPDRITTQRINKENRLAHLEDLKKYSDTRATGS,val_MD_idx003583,"benzo[a]pyrene-7,8-diol" +val_WT_idx008553,val,C[C@H](N=C(O)[C@@H](N)CCC(=N)O)C(=O)O,MASSASTTNHHAKMSLLNRRFVVVGLIVLLIFAVFSEAEASYGAYKVKVINEFPHDPEAYTQGLLYAENDTLFESTGLYGRSSVRKVALQNGKVETVHEMQASDFGEGLTLLGESLFQLTWLQDTGFIYDRYNFSKFKKFTHHMQDGWGLATDGKVIFGSDGTSTLYKIDPKTMKVIRKQVVKSQGHEVRYLNELEYVKDEVWSNVYGTDCIARISPKDGTVIGWILLQSLREDLKSRGYKYFEVLNGIAWDRDGDRIFVTGKLWPKIFEIKLLPLPPSAPLIGEINNLCTPKLNHSILEI,val_WT_idx008553,2-isopropylmalate +val_WT_idx009381,val,CCCC[C@H](N)C(=O)O,MELEKRLKEKLEAPTLDYEKYFSKKALGMKASEVRELLKLVESSDVISLAGGLPAPETFPVEIIAEITKEVLEKHAAQALQYGTTKGFTPLRLALAEWMRKRYDIPISKVDIMITSGSQQALDLIGRVFINPGDIVVVEAPTYLAALQAFKYYEPEFVQIPLDDEGMRVDLLEEKLQELEKEGKKVKLVYTIPTFQNPAGVTMSEKRRKRLLELASEYDFLIVEDNPYGELRYSGEPVKPIKAWDDEGRVMYLGTFSKILAPGFRIGWIAAEPHLIRKLEIAKQSVDLCTNPFSQVIAWKYVEGGHLDNHIPNIIEFYKPRRDAMLKALEEFMPEGVRWTKPEGGMFVWVTLPEGIDTKLMLEKAVAKGVAYVPGEAFFAHRDVKNTMRLNFTYVPEEKIREGIKRLAETIKEEMKK,val_WT_idx009381,atp +val_MD_idx002457,val,O=C([O-])c1ccc(Cl)cc1,MQTVHEMLRRAVSRVPHRWAIVDAARSTFDICRTGETSRNEGSATARLWPQPARPLAVVSGNSVEAVIAVLALHRLQAVPALMNPRLKPAEISELVARGEMARAVVANDAGVMEAIRTRVPSVCVLALDDLVSGSRVPEVAGKSLPPPPCEPEQAGFVFYTSGTTILPKGAVIPQRAAESRVLFMATQAGLRHGSHNVVLGLMPLYHTIGFFAVLVAAMAFDGTYVVVEEFDAGNVLKLIERERVTAMFATPTHLDALTTAVEQAGARLESLEHVTFAGATMPDTVLERVNRFIPGEKVNIYGTTEAMNSLYMRAVRIAGTVMRPGFFSEVRIVRVGGDVDDGCPTVKRASWRWRRRMRPFQATLTNLRLLQKSFRKAGTGRAICVRDGSGNIVVLGRVDDMIISGGENIHPSEVERILAAAPGVAEVVVIGVKDERWGQSVVACVVLQPGASASAERLDAFCRASALADFKRPRRYVFLDELPKSAMNKVLRRQLMQHVSATSSAAVVPAPAVKQRTYAPSGRAIAR,val_MD_idx002457,nadph +val_WT_idx012579,val,N[C@@H](CC(=O)O)C(=O)O,MKFPRKGIPQEEVMRELEKYTSKDLSFSSGKILGSMCTLPHELAKEVFCMYMDRNLGDPGLHPGTKKIEEEVIEMLSDLLHLERGYGHIVSGGTEANILAVRAFRNLADVENPELILPKSAHFSFIKAGEMLGVKLIWADLNPDYTVDVKDVEAKISENTIGIVGIAGTTGLGVVDDIPALSDLARDYGIPLHVDAAFGGFVIPFAKELGYDLPDFDFKLKGVQSITIDPHKMGMAPIPAGGIVFRHKKYLRAISVLAPYLAGGKIWQATITGTRPGASVLAVWALIKHLGFEGYMEIVDRAMKLSRWFAEEIKKTPGAWLVREPMLNIVSFKTKNLRRVERELKSRGWGISAHRGYIRIVSHASCDGGHD,val_WT_idx012579,l-leucine +val_MD_idx006208,val,Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O,MATPPKRSCPSFSASSEGTRIKKISIEGNIAAGKSTFVNILKQLCEDWEVVPEPVARWCNVQSTQDEFEELTMSQKNGGNVLQMMYEKPERWSFTFQTYACLSMIRAQLASLNGKLKDAEKPVLFFERSVYSARYIFASNLYESECMNETEWTIYQDWHDWMNNQFGQSLELDGIIYLQATPETCLHRIYLRGRNEEQGIPLEYLEKLHYKHESWLLHRTLKTNFDYLQEVPILTLDVNEDFKDKYESLVEKVKEFLSTL,val_MD_idx006208,cmp +val_WT_idx009842,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MATITCTRFTEEYQLFEELGKGAFSVVRRCVKVLAGQEYAAKIINTKKLSARDHQKLEREARICRLLKHPNIVRLHDSISEEGHHYLIFDLVTGGELFEDIVAREYYSEADASHCIQQILEAVLHCHQMGVVHRDLKPENLLLASKLKGAAVKLADFGLAIEVEGEQQAWFGFAGTPGYLSPEVLRKDPYGKPVDLWACGVILYILLVGYPPFWDEDQHRLYQQIKAGAYDFPSPEWDTVTPEAKDLINKMLTINPSKRITAAEALKHPWISHRSTVASCMHRQETVDCLKKFNARRKLKGAILTTMLATRNFSGGKSGGNKKSDGVKESSESTNTTIEDEDTKVRKQEIIKVTEQLIEAISNGDFESYTKMCDPGMTAFEPEALGNLVEGLDFHRFYFENLWSRNSKPVHTTILNPHIHLMGDESACIAYIRITQYLDAGGIPRTAQSEETRVWHRRDGKWQIVHFHRSGAPSVLPH,val_WT_idx009842,coniferyl aldehyde +val_WT_idx013044,val,N#CCCCCC(=N)O,MDGIHDLGGRAGLGPIKPESDEPVFHSDWERSVLTMFPAMALAGAFNLDQFRGAMEQIPPHDYLTSQYYEHWMHAMIHHGIEAGIFDSDELDRRTQYYMDHPDDTTPTRQDPQLVETISQLITHGADYRRPTDTEAAFAVGDKVIVRSDASPNTHTRRAGYVRGRVGEVVATHGAYVFPDTNALGAGESPEHLYTVRFSATELWGEPAAPNVVNHIDVFEPYLLPA,val_WT_idx013044,caffeoyl-coa +val_MD_idx002316,val,CC/C=C\CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MALAAARRVLLQAGSRLGRRGAVDGARRFSNKRVLVEKEGEAGIAVMKFKNPPVNSLSLEFLTEFVISLEKLENDKSIRGVILTSERPGIFSAGLDLMEMYGRNPAHYAEYWKAVQELWLRLYLSNLTLISAINGASPAGGCLMALTCDYRIMADNSKYTIGLNESLLGIVAPFWLKDNYVNTIGHRAAERALQLGTLFPPAEALKVGLVDEVVPEDQVHSKARSVMAKWFTIPDHSRQLTCSMMRKATADNLIKQREADIQNFTSFISRDSIQKSLHVYLEKLKQKKG,val_MD_idx002316,nadp+ +val_WT_idx006885,val,O/N=C/Cc1ccc(O)cc1,MALLTLFNQIWQEGQLQSSTSSFNIFLVPILCLSIFILFSLTRSSSPSEKNRKLKLPPSPPRLPWIGNLHQLGSFPHRSLRALSKKYGDVMFMHFGKVPTLIVSSAEMAKDVMKTQDIVFCSRPQTTAPSILFYDGHDIAFAPYGEYWRQVRRICVLELLSLKRVHQFQYARVEEVAELVSKIRKASASANGAPINLGELLVSTSNNIICRCILGQKFEDKEDNWFGETTKELMTQVMSFSFGDFFPSLKWIDRARGYLAYLKSIWLEFDKFFDKLIDEHKAAQKEGKPRKKDIVDILLDVQNDGSLDFELTTSNVKAILQDMFVGGSDTSWTAAIWLMSELSQNPRVMKKVQEEVRRVAGKRGYVEESDINEMKYLTCVIKENLRLHPPAPLLLPREAMSDVKLGGFDIPAKTQVFVNAYAVQRDPKVWDKPDEFMPERFEENNVGFVGQDFELIPFGAGRRVCPGLAFGVASAQYVLANMLYWFDWKLPSGGSKLAETLDMSEVYGLTVHKKSPLYLVPTPYSP,val_WT_idx006885,maltoheptaose +val_MD_idx006075,val,O=C(CO)CO,MTSKKLVNSVAGCADDALAGLVACNPNLQLLQGHRVALRSDLDSLKGRVALLSGGGSGHEPAHAGFIGKGMLTGVIAGAVFTSPAVGSILAAIRAVAQAGTVGTLLIVKNYTGDRLNFGLAREQARAEGIPVEMVVIGDDSAFTVLKKAGRRGLCGTVLIHKVAGALAEAGVGLEEIAKQVNVVAKAMGTLGVSLSSCSVPGSKPTFELSADEVELGLGIHGEAGVRRIKMATADEIVKLMLDHMTNTTNASHVPVQPGSSVVMMVNNLGGLSFLELGIIADATVRSLEGRGVKIARALVGTFMSALEMPGISLTLLLVDEPLLKLIDAETTAAAWPNVAAVSITGRKRSRVAPAEPQEAPDSTAAGGSASKRMALVLERVCSTLLGLEEHLNALDRAAGDGDCGTTHSRAARAIQEWLKEGPPPASPAQLLSKLSVLLLEKMGGASGALYGLFLTAAAQPLKAKTSLPAWSAAMDAGLEAMQKYGKAAPGDRTMLDSLWAAGQELQAWKSPGADLLQVLTKAVKSAEAAAEATKNMEAGAGRASYISSARLEQPDPGAVAAAAILRAILEVLQS,val_MD_idx006075,atp +val_WT_idx002193,val,CC(=O)OC[C@H](N)C(=O)O,MSCEELEIVWNNIKAEARTLADCEPMLASFYHATLLKHENLGSALSYMLANKLSSPIMPAIAIREVVEEAYAADPEMIASAACDIQAVRTRDPAVDKYSTPLLYLKGFHALQAYRIGHWLWNQGRRALAIFLQNQVSVTFQVDIHPAAKIGRGIMLDHATGIVVGETAVIENDVSILQSVTLGGTGKSGGDRHPKIREGVMIGAGAKILGNIEVGRGAKIGAGSVVLQPVPPHTTAAGVPARIVGKPDSDKPSMDMDQHFNGINHTFEYGDGI,val_WT_idx002193,nadp+ +val_WT_idx013209,val,O=C(O)/C=C/c1ccc(C(F)(F)F)cc1,MKTLSQAQSKTSSQQFSFTGNSSANVIIGNQKLTINDVARVARNGTLVSLTNNTDILQGIQASCDYINNAVESGEPIYGVTSGFGGMANVAISREQASELQTNLVWFLKTGAGNKLPLADVRAAMLLRANSHMRGASGIRLELIKRMEIFLNAGVTPYVYEFGSIGASGDLVPLSYITGSLIGLDPSFKVDFNGKEMDAPTALRQLNLSPLTLLPKEGLAMMNGTSVMTGIAANCVYDTQILTAIAMGVHALDIQALNGTNQSFHPFIHNSKPHPGQLWAADQMISLLANSQLVRDELDGKHDYRDHELIQDRYSLRCLPQYLGPIVDGISQIAKQIEIEINSVTDNPLIDVDNQASYHGGNFLGQYVGMGMDHLRYYIGLLAKHLDVQIALLASPEFSNGLPPSLLGNRERKVNMGLKGLQICGNSIMPLLTFYGNSIADRFPTHAEQFNQNINSQGYTSATLARRSVDIFQNYVAIALMFGVQAVDLRTYKKTGHYDARACLSPATERLYSAVRHVVGQKPTSDRPYIWNDNEQGLDEHIARISADIAAGGVIVQAVQDILPCLH,val_WT_idx013209,d-ribose 5-phosphate +val_MD_idx001374,val,O=C[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO,MQKQHNVVAGVDMGATHIRFCLRTAEGETLHCEKKRTAEVIAPGLVSGIGEMIDEQLRRFNARCHGLVMGFPGLVSKDKRTIISTPNLPLTAADLYDLADKLENTLNCPVEFSRDVNLQLSWDVVENRLTQQLVLAAYLGTGMGFAVWMNGAPWTGAHGVAGELGHIPLGDMTQHCACGNPGCLETNCSGMALRRWYEQQPRNYPLRDLFVHAENAPFVQSLLENAARAIATSINLFDPDAVILGGGVMDMPAFPRETLVAMTQKYLRRPLPHQVVRFIAASSSDFNGAQGAAILAHQRFLPQFCAKAP,val_MD_idx001374,glyceraldehyde +val_MD_idx008489,val,CCS(=O)C[C@H](N)C(=O)O,MSDCRTYGFNTQIVHAGQQPDPSTGALSTPIFQTSTFVFDSAEQGAARFALEESGYIYTRLGNPTTDALEKKLAVLERGEAGLATASGISAITTTLLTLCQQGDHIVSASAIYGATHAFLSHSMPKFGINVRLVDAGKPEEIRAAMRPETKVVYIETPANPTLSLVDIETVAGIAHQQGALLVVDNTFMSPYCQQPLQLGADIVVHSVTKYINGHGDVIGGIIVGKQEFIDQARFVGLKDITGGCMSPFNAWLTLRGVKTLGIRMERHCENALKIARFLEGHPSITRVYYPGLSSHPQYELGQRQMSLPGGIISFEIAGGLEAGRRMINSVELCLLAVSLGDTETLIQHPASMTHSPVAPEERLKAGITDGLIRLSVGLEDPEDIINDLEHAIRKATF,val_MD_idx008489,3-hydroxypropanoyl-coa +val_WT_idx007195,val,COc1cc(C=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)O)ccc1O,MPAAAPAPTAANTTSSGSGQTVCVTGAGGFIASWIVKLLLERGYTVRGTVRNPDDSKNSHLKELEGAEERLTLHKVDLLDLESVKAVINGCDGIIHTASPVTDNPEEMVEPAVNGAKNVIIAAAEAKVRRVVFTSSIGAVYMDPSRNIDEVVDESCWSNLEYCKNTKNWYCYGKAVAEQAAWDEAKARGVDLVVVNPVLVLGPLLQSTMNASTIHILKYLTGSAKTYANATQAYVHVKDVALAHVLVYEIPSASGRYLCSESSLHRGELVEILAKYFPEYPIPTKCSDEKNPRAKAYTFSNKRLKDLGLEFTPVHQCLYDTVKSLQDKGHLPLPTK,val_WT_idx007195,benzyloxycarbonyl-gly-pro-leu-gly +val_MD_idx000060,val,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MAKYYNEPCHTFNEYLLIPGLSTVDCIPSNVNLSTPLVKFQKGQQSEINLKIPLVSAIMQSVSGEKMAIALAREGGISFIFGSQSIESQAAMVHAVKNFKAGFVVSDSNVKPDQTFADVLAISQRTTHNTVAVTDDGTPHGVLLGLVTQRDYPIDLTQTETKVSDMMTPFSKLVTAHQDTKLSEANKIIWEKKLNALPIIDDDQHLRYIVFRKDYDRSQVCHNELVDSQKRYLVGAGINTRDFRERVPALVEAGADVLCIDSSDGFSEWQKITIGWIREKYGDKVKVGAGNIVDGEGFRYLADAGADFIKIGIGGGSICITREQKGIGRGQATAVIDVVAERNKYFEETGIYIPVCSDGGIVYDYHMTLALAMGADFIMLGRYFARFEESPTRKVTINGSVMKEYWGEGSSRARNWQRFDLGGKQKLSFEEGVDSYVPYAGKLKDNVEASLNKVKSTMCNCGALTIPQLQSKAKITLVSSVSIVEGGAHDVIVKDRINDYHPK,val_MD_idx000060,2-buten-1-ol +val_WT_idx008226,val,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)/C=C/c1ccc(O)cc1,MVTMEEIRRAKRAEGLATILAISTATPPNCVIQADYPDYYFGITNSEHMTELKEKFKLLCEKSMIRKRHMCLTEEILKANPNMCLYMGTSLDARQDISLVEVPKLGKEAATKAIKEWGQPKSNITHLIFCTSAGVDMPGADYQLTRLIGLNPDVKRMMIYQQGCYAGATILRLAKDLAENNKGSRVLVVCSENTIPTFRGPSYTHIDSLVGQALFADGAAALIVGADPDTSIERPLYHIVSASQTLLPDSDGAIEGHIREAGLTVHLKKDVPEFFSANIEKSLVDAFTPIGISDWNSIFWIAHPGGPAILDQVEAKLGLKKDKLRASRHVMSEYGNMSSACVLFILDEMRNKCLEEGKATTGEGLDWGVLFGFGPGLTVETVVLHSLPIEA,val_WT_idx008226,d-fructose 1-phosphate +val_MD_idx003516,val,OO,MPEQHPPITETTTGAASNGCPVVGHMKYPVEGGGNQDWWPNRLNLKVLHQNPAVADPMGAAFDYAAEVATIDVDALTRDIEEVMTTSQPWWPADYGHYGPLFIRMAWHAAGTYRIHDGRGGAGGGMQRFAPLNSWPDNASLDKARRLLWPVKKKYGKKLSWADLIVFAGNCALESMGFKTFGFGFGRVDQWEPDEVYWGKEATWLGDERYSGKRDLENPLAAVQMGLIYVNPEGPNGNPDPMAAAVDIRETFRRMAMNDVETAALIVGGHTFGKTHGAGPADLVGPEPEAAPLEQMGLGWKSSYGTGTGKDAITSGIEVVWTNTPTKWDNSFLEILYGYEWELTKSPAGAWQYTAKDGAGAGTIPDPFGGPGRSPTMLATDLSLRVDPIYERITRRWLEHPEELADEFAKAWYKLIHRDMGPVARYLGPLVPKQTLLWQDPVPAVSHDLVGEAEIASLKSQIRASGLTVSQLVSTAWAAASSFRGSDKRGGANGGRIRLQPQVGWEVNDPDGDLRKVIRTLEEIQESFNSAAPGNIKVSFADLVVLGGCAAIEKAAKAAGHNITVPFTPGRTDASQEQTDVESFAVLEPKADGFRNYLGKGNPLPAEYMLLDKANLLTPSAPEMTVLVGGLRVLGANYKRLPLGVFTEASESLTNDFFVNLLDMGITWEPSPADDGTYQGKDGSGKVKWTGSRVDLVFGSNSELRALVEVYGADDAQPKFVQDFVAAWDKVMNLDRFDVR,val_MD_idx003516,nadph +val_WT_idx013947,val,O=C(O)c1cccc([O-])c1,MNAAAVTPPPEKFNFAEHLLQTNRVRPDKTAFVDDVSSLSFAQLEVKARQLASALRAIGVKREERVLLLMLDGTDWPVSFLGAIYAGIVPVAVNTLLTADDYAYMLEHSRAQAVLVSGALHPVLKAALTKSDHEVQRVVVSRPAAPLEPGEVDFAAFVGAQAPLEKPAATQADDPAFWLYSSGSTGRPKGVVHTHANPYWSPELYGRHTLHLREDDVCFSAAKLFFAYGLGNALTFPMTVGATSLLMGERPTPDAVFKRWLGGVGGVKSTVFYGAPTGYAGMLAAPNLPSRDQVALRLAASAGEALPAEIGQRFQRHFGIDIVDGIGSTEMLHIFLSNLPDRVRYGTTGWPVPGYQIELRGDGGGPVADGEPGDLYIHGPSSATMYWGNRAKSRDTFQGGWTKSGDKYVRNDDGSYTYAGRTDDMLKVSGIYVSPFEIEATLVQHPGVLEAAVVGVADEHGLTKPKAYVVARPGQTLSETELKTFIKDRLAPYKYPRSAVFVAELPKTATGKIQRFKLREGVLG,val_WT_idx013947,d-glucose +val_WT_idx010699,val,CCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MSANFTDKNGRQSKGVLLLRTLAMPSDTNANGDIFGGWIMSQMDMGGAILAKEIAHGRVVTVAVESMNFIKPISVGDVVCCYGQCLKVGRSSIKIKVEVWVKKVASEPIGERYCVTDAVFTFVAVDNNGRSRTIPRENNQELEKALALISEQPL,val_WT_idx010699,d-glucose 6-phosphate +val_WT_idx000258,val,O=C[C@H](O)[C@H](O)CO,MPANYDFTDKRILVTGASQGIGKEICLSLAKAGAQVIAFARNEANLLSLVKETTSLRYTIIPIVGDVSANEEVLFKLIVPHFPIHGLVNNAGIATNHAIGQITQQSIDRTFAVNVRGPILIAQLVARNFVDRQIKGSIVNISSQAAIRPLDNHTVYCASKAALDMVTRCLANELGSQNIRVNSVNPTVVMTDMGRDNWSDPDKKKKMLDRMPIKRFAEVDEVVNAVLFLLSDNASMTTGSTLPVDGGFSNN,val_WT_idx000258,ethanol +val_MD_idx004018,val,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MAAKKVFGSAEASNLVTELRRSFDDGVTRGYEWRVTQLKKLMIICDNHEPEIVAALRDDLGKPELESSVYEVSLLRNSIKLALKQLKNWMAPEKAKTSLTTFPASAEIVSEPLGVVLVISAWNYPFLLSIDPVIGAISAGNAVVLKPSTLAPASSALLTKLLEQYLDPSAVRVVEGAVTETSALLEQKWDKIFYTGSSKVGRVIMAAAAKHLTPVVLELGGKSPVVVDSDTDLKVTVRRIIVGKWGCNNGQACVSPDYILTTKEYAPKLIDAMKLELEKFYGKNPIESKDMSRIVNSNHFDRLSKLLDEKEVSDKIVYGGEKDRENLKIAPTILLDVPLDSLIMSEEIFGPLLPILTLNNLEESFDVIRSRPKPLAAYLFTHNKKLKERFAATVSAGGIVVNDIAVHLALHTLPFGGVGESGMGAYHGKFSFDAFSHKKAVLYRSLFGDSAVRYPPYSRGKLRLLKALVDSNIFDLFKVLLGLA,val_MD_idx004018,propanal +val_MD_idx008761,val,O=C(O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MTPFMTEDFLLDTEFARRLYHDYAKDQPIFDYHCHLPPQQIAEDYRFKNLYDIWLKGDHYKWRAMRTNGVAERLCTGDASDREKFDAWAATVPHTIGNPLYHWTHLELRRPFGITGKLLSPSTADEIWNECNELLAQDNFSARGIMQQMNVKMVGTTDDPIDSLEHHAEIAKDGSFTIKVLPSWRPDKAFNIEQATFNDYMAKLGEVSDTDIRRFADLQTALTKRLDHFAAHGCKVSDHALDVVMFAEANEAELDSILARRLAGETLSEHEVAQFKTAVLVFLGAEYARRGWVQQYHIGALKNNNLRQFKLLGPDVGFDSINDRPMAEELSKLLSKQNEENLLPKTILYCLNPRDNEVLGTMIGNFQGEGMPGKMQFGSGWWFNDQKDGMERQMTQLAQLGLLSRFVGMLTDSRSFLSYTRHEYFRRILCQMIGRWVEAGEAPADINLLGEMVKNICFNNARDYFAIELN,val_MD_idx008761,n(omega)-(l-arginino)succinate +val_MD_idx007784,val,O=C([O-])C(=O)c1ccccc1,MSYTVGTYLAERLVQIGLKHHFAVAGDYNLVLLDNLLLNKNMEQVYCCNELNCGFSAEGYARAKGAAAAVVTYSVGALSAFDAIGGAYAENLPVILISGAPNNNDHAAGHVLHHALGKTDYHYQLEMAKNITAAAEAIYTPEEAPAKIDHVIKTALREKKPVYLEIACNIASMPCAAPGPASALFNDEASDEASLNAAVEETLKFIANRDKVAVLVGSKLRAAGAEEAAVKFADALGGAVATMAAAKSFFPEENPHYIGTSWGEVSYPGVEKTMKEADAVIALAPVFNDYSTTGWTDIPDPKKLVLAEPRSVVVNGIRFPSVHLKDYLTRLAQKVSKKTGALDFFKSLNAGELKKAAPADPSAPLVNAEIARQVEALLTPNTTVIAETGDSWFNAQRMKLPNGARVEYEMQWGHIGWSVPAAFGYAVGAPERRNILMVGDGSFQLTAQEVAQMVRLKLPVIIFLINNYGYTAEVMFHDGPYNNIKNWDYAGLMEVFNGNGGYDSGAGKGLKAKTGGELAEAIKVALANTDGPTLIECFIGREDCTEELVKWGKRVAAANSRKPVNKLL,val_MD_idx007784,ampicillin +val_MD_idx002175,val,[Mn+2],MSELKISPELLQISPEVQDALKNKKPVVALESTIISHGMPFPQNAQTAIEVEETIRKQGAVPATIAIIGGVMKVGLSKEEIELLGREGHNVTAVSRRDLPFVVAAGKNGATTVASTMIIAALAGIKVFATGGIGGVHRGAEHTFDISADLQELANTNVTVVCAGAKSILDLGLTTEYLETFGVPLIGYQTKALPAFFCRTSPFDVSIRLDSASEIARAMVVKWQSGLNGGLVVANPIPEQFAMPEHTINAAIDQAVAEAEAQGVIGKESTPFLLARVAELTGGDSLKSNIQLVFNNAILASEIAKEYQRLAG,val_MD_idx002175,oxalosuccinate +val_MD_idx006435,val,Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C,MDIWYGTAAVPKDLDNSAVTIGVFDGVHRGHQKLINATVEKAREVGAKAIMVTFDPHPVSVFLPRRAPLGITTLAERFALAESFGIDGVLVIDFTRELSGTSPEKYVEFLLEDTLHASHVVVGANFTFGENAAGTADSLRQICQSRLTVDVIDLLDDEGVRISSTTVREFLSEGDVARANWALGRHFYVTGPVVRGAGRGGKELGWPTANQYFHDTVALPADGVYAGWLTILPTEAPVSGNMEPEVAYAAAISVGTNPTFGDEQRSVESFVLDRDADLYGHDVKVEFVDHVRAMEKFDSVEQLLEVMAKDVQKTRTLLAQDVQAHKMAPETYFLQAES,val_MD_idx006435,phosphate +val_MD_idx007714,val,Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(O)nc1=N,MKMIEVVAAIIERDGKILLAQRPAQSDQAGLWAFAGGKVEPDESQRQALVRELREELGIEATVGEYVASHQREVSGRIIHLHAWHVPDFHGTLQAHEHQALVWCSPEEALQYPLAPADIPLLEAFMALRAARPAD,val_MD_idx007714,cephalosporin c +val_MD_idx003200,val,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSYQIAVLAGDGIGPEVMAEARKVLKAVEARFGLNIEYTEYDVGGIAIDNHGCPLPEATLKGCEAADAILFGSVGGPKWEKLPPNEQPERGALLPLRGHFELFCNMRPAKLHDGLEHMSPLRSDISARGFDVLCVRELTGGIYFGKPKGRQGEGESEEAFDTMRYSRREISRIARIAFEAARGRRKKVTSVDKANVLACSVLWRQVVEEVAVDFPDVELEHIYIDNATMQLLRRPDEFDVMLCSNLFGDILSDEIAMLTGSMGLLSSASMNSTGFGLFEPAGGSAPDIAGKGIANPIAQILSAALMLRHSLKQEEAASAIERAVTKALNSGYLTGELLSSDQRHKAKTTVQMGDFIADAVKAGV,val_MD_idx003200,h2o2 +val_WT_idx010489,val,CC(=O)Oc1ccc2c(C)cc(=O)oc2c1,MAFFDLPLEELKKYRPERYEEKDFDEFWEETLAESEKFPLDPVFERMESHLKTVEAYDVTFSGYRGQRIKGWLLVPKLEEEKLPCVVQYIGYNGGRGFPHDWLFWPSMGYICFVMDTRGQGSGWLKGDTPDYPEGPVDPQYPGFMTRGILDPRTYYYRRVFTDAVRAVEAAASFPQVDQERIVIAGGSQGGGIALAVSALSKKAKALLCDVPFLCHFRRAVQLVDTHPYAEITNFLKTHRDKEEIVFRTLSYFDGVNFAARAKIPALFSVGLMDNICPPSTVFAAYNYYAGPKEIRIYPYNNHEGGGSFQAVEQVKFLKKLFEKG,val_WT_idx010489,l-malate +val_MD_idx005088,val,NCC(=O)O,MDYKAAFRSAVEQIREEGRYRVFADLKRQRGQFPRATWTRQDGSEHEVVVWCSNDYLGQGQNPVVLEAMKAAVDEHGSGSGGTRNISGTNHDHVLLEQELADLHGKEAGLLFTSGYVSNEATLSVVQKILPGLIIFSDELNHASMIAGIRNGGGPRKIFKHNDLAHLEQLLAEAPADAPKLIAFESVYSMDGDIADLAGTVALAKKYGAMTYLDEVHAVGMYGPRGGGVAERDGLMGEIDIIEGTLGKAFGVMGGYITGDAEVIDAIRLMASGFIFTTSLPPALTAGALASVRWLKQHPEVREIHQERAATLKAMFKAAGLPVMDSVSHIVPVLVGDPVHCKMISDMLLADFGVYVQPINYPTVPRGTERLRFTPTPFHTDDMMRKLVAAMEKLWAHANVARMGGYAA,val_MD_idx005088,acetyl-coa +val_MD_idx002232,val,O=C(O)C[C@H](Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)C(=O)O,MIERYSRPEMSAIWTDENRFQAWLEVEILACEAWAELGVIPKEDVKVMRENASFDINRILEIEKDTRHEVVAFTRAVSESLGEERKWVHYGLTSTDVVDTALSYLLKQANDILLKDLERFVDIIKEKAKEHKYTVMMGRTHGVHAEPTTFGLKLALWHEEMKRNLERFKQAKAGIEVGKISGAVGTYANIDPFVEQYVCEKLGLKAAPISTQTLQRDRHADYMATLALIATSIEKFAVEIRGLQKSETREVEEFFAKGQKGSSAMPHKRNPIGSENMTGMARVIRGYMMTAYENVPLWHERDISHSSAERIILPDATIALNYMLNRFSNIVKNLTVFPENMKRNMDRTLGLIYSQRVLLALIDTGLTREEAYDTVQPKAMEAWEKQVPFRELVEAEEKITSRLSPEKIADCFDYNYHLKNVDLIFERLGLA,val_MD_idx002232,nadp+ +val_WT_idx000700,val,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MKVAVLGAAGGIGQALALLLKTQLPSGSELSLYDIAPVTPGVAVDLSHIPTAVKIKGFSGEDATPALEGADVVLISAGVARKPGMDRSDLFNVNAGIVKNLVQQVAKTCPKACIGIITNPVNTTVAIAAEVLKKAGVYDKNKLFGVTTLDIIRSNTFVAELKGKQPGEVEVPVIGGHSGVTILPLLSQVPGVSFTEQEVADLTKRIQNAGTEVVEAKAGGGSATLSMGQAAARFGLSLVRALQGEQGVVECAYVEGDGQYARFFSQPLLLGKNGVEERKSIGTLSAFEQNALEGMLDTLKKDIALGEEFVNK,val_WT_idx000700,l-threonine +val_MD_idx008667,val,O=C([O-])/C=C\C(=O)[O-],MGIRRIGLVVPSSNVTVETEMPALLSRHPGAEFSFHSTRMRMHTVSPEGLAAMNAQRERCVLEIADAAPEVILYACLVAVMVGGPGEHHRVESAVAEQLATGGSQALVRSSAGALVEGLRALDAQRVALVTPFMRPLAEKVVAYLEAEGFTISDWRALEVADNTEVGCIPGEQVMAAARSLDLSEVDALVISCCVQMPSLPLVETAEREFGIPVLSAATAGAYSILRSLDLPVAVPGAGRLLRQDSAVTAS,val_MD_idx008667,l-phenylalanine +val_MD_idx004007,val,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MANVTYTDTQLLIDGEWVDAASGKTIDVVNPATGKPIGRVAHAGIADLDRALAAAQSGFEAWRKVPAHERAATMRKAAALVRERADAIAQLMTQEQGKPLTEARVEVLSAADIIEWFADEGRRVYGRIVPPRNLGAQQTVVKEPVGPVAAFTPWNFPVNQVVRKLSAALATGCSFLVKAPEETPASPAALLRAFVDAGVPAGVIGLVYGDPAEISSYLIPHPVIRKVTFTGSTPVGKQLASLAGLHMKRATMELGGHAPVIVAEDADVALAVKAAGGAKFRNAGQVCISPTRFLVHNSIRDEFTRALVKHAEGLKVGNGLEEGTTLGALANPRQLTRMASVIDNARKVGASIETGGERIGSEGNFFAPTVIANVPLDADVFNNEPFGPVAAIRGFDKLEEAIAEANRLPFGLAGYAFTRSFANVHLLTQRLEVGMLWINQPATPWPEMPFGGVKDSGYGSEGGPEALEPYLVTKSVTVMAV,val_MD_idx004007,acetaldehyde +val_MD_idx008030,val,N=c1nc(O)c2c([nH]1)NCC([C@H](O)[C@H](O)CO)=N2,MRVEETEVFKKYFKNLTDRERAVFEGGITLGALFHQFVGTPVSKYNKESLERAIEEAMKNQPCVYDIKVKIRNVGEKYVSLDGKMLDVDLKIKINKTVAHLKLEYIPEIDFPLMYVKKFEE,val_MD_idx008030,gtp +val_WT_idx011174,val,O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,MFPKGFKFGFSEAGFQFEMGISDPDPNTDWYVWTHDKYNIQNHVVSGDLPENGAGYWDLYHRDHDFAQHLGMNAARIGIEWSRIFPKSTEEVKVSVQNDRGDVLNVDITDRDLDKLDKIANKDAVNHYRSIFSDFKNRGNYLIINLYHWSTPVWINDPSKRDIEKDNAVGNCFTTRSIVEFAKFAAYVARAFDDLADRWSTMNEPNILFNGQCSNDWRPDSMAIRKKLFAEAHARAYDSIKKFSEKPVGIVYANGDMQPLTDEDREARDLAEYEIRYSFFDAITKGDLSWYANAAQNRSLDYSSDKREDMANHLDWVGVNYYSRDVVKKDGDRWAIVPGYGYATGENKRSLDGRSSSDTGWEVYPEGIYHLVMSYQKHIGLPMMISENGVADDSDRLRPRYVASHLKNLESAIRDGAKVEGYLHWALTDNYEWASGFSKKFGLLKVDFKTKKRYIRPGALVFKEIVENNGVDEDLEWLAADKF,val_WT_idx011174,d-fructose +val_WT_idx001276,val,Cc1ccc2c(C[C@H](N)C(=O)O)c[nH]c2c1,MEPHRPNVKTAVPLSLESYHISEEYGFLLPDSLKELPDHYRPWMEIANKLPQLIDAHQLQAHVDKMPLLSCQFLKGHREQRLAHLVLSFLTMGYVWQEGEAQPAEVLPRNLALPFVEVSRNLGLPPILVHSDLVLTNWTKKDPDGFLEIGNLETIISFPGGESLHGFILVTALVEKEAVPGIKALVQATNAILQPNQEALLQALQRLRLSIQDITKTLGQMHDYVDPDIFYAGIRIFLSGWKDNPAMPAGLMYEGVSQEPLKYSGGSAAQSTVLHAFDEFLGIRHSKESGDFLYRMRDYMPPSHKAFIEDIHSAPSLRDYILSSGQDHLLTAYNQCVQALAELRSYHITMVTKYLITAAAKAKHGKPNHLPGPPQALKDRGTGGTAVMSFLKSVRDKTLESILHPRG,val_WT_idx001276,glyceraldehyde +val_WT_idx013003,val,C[C@@H](O)CO,MSEKTMRVQDYPLATRCPEHILTPTGKPLTDITLEKVLSGEVGPQDVRISRQTLEYQAQIAEQMQRHAVARNFRRAAELIAIPDERILAIYNALRPFRSSQAELLAIADELEHTWHATVNAAFVRESAEVYQQRHKLRKGS,val_WT_idx013003,sulfide +val_MD_idx008896,val,O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,MSTAKAPTLPASIFRAYDIRGVVGDTLTAETAYWIGRAIGSESLARGEPCVAVGRDGRLSGPELVKQLIQGLVDCGCQVSDVGMVPTPVLYYAANVLEGKSGVMLTGSHNPPDYNGFKIVVAGETLANEQIQALRERIEKNDLASGVGSVEQVDILPRYFKQIRDDIAMAKPMKVVVDCGNGVAGVIAPQLIEALGCSVIPLYCEVDGNFPNHHPDPGKPENLKDLIAKVKAENADLGLAFDGDGDRVGVVTNTGTIIYPDRLLMLFAKDVVSRNPGADIIFDVKCTRRLIALISGYGGRPVMWKTGHSLIKKKMKETGALLAGEMSGHVFFKERWFGFDDGIYSAARLLEILSQDQRDSEHVFSAFGSDISTPEINITVTEDSKFAIIEALQRDAQWGEGNITTLDGVRVDYPKGWGLVRASNTTPVLVLRFEADTEEELERIKTVFRNQLKAVDSSLPVPF,val_MD_idx008896,l-glutamate +val_MD_idx003851,val,CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O,MDTTVPTFSLAELQQGLHQDEFRRCLRDKGLFYLTDCGLTDTELKSAKDLVIDFFEHGSEAEKRAVTSPVPTMRRGFTGLESESTAQITNTGSYSDYSMCYSMGTADNLFPSGDFERIWTQYFDRQYTASRAVAREVLRATGTEPDGGVEAFLDCEPLLRFRYFPQVPEHRSAEEQPLRMAPHYDLSMVTLIQQTPCANGFVSLQAEVGGAFTDLPYRPDAVLVFCGAIATLVTGGQVKAPRHHVAAPRRDQIAGSSRTSSVFFLRPNADFTFSIPLARECGFDVSLDGETATFQDWIGGNYVNIRLTSKA,val_MD_idx003851,nad+ +val_WT_idx006670,val,N=C(N)NCCC[C@H](N)C(=O)O,MTESPTTHHGAAPPDSVATPVRPWSEFRLTPAEAAAAAALAARCAQRYDETDGPEFLLDAPVIAHELPRRLRTFMARARLDAWPHALVVRGNPVDDAALGSTPVHWRTARTPGSRPLSFLLMLYAGLLGDVFGWATQQDGRVVTDVLPIKGGEHTLVSSSSRQELGWHTEDAFSPYRADYVGLLSLRNPDGVATTLAGVPLDDLDERTLDVLFQERFLIRPDDSHLQVNNSTAQQGRVEFEGIAQAADRPEPVAILTGHRAAPHLRVDGDFSAPAEGDEEAAAALGTLRKLIDASLYELVLDQGDVAFIDNRRAVHGRRAFQPRYDGRDRWLKRINITRDLHRSRKAWAGDSRVLGQR,val_WT_idx006670,(r)-s-lactoylglutathione +val_MD_idx000764,val,N,MRDVFEMMDRYGHEQVIFCRHPQTGLKAIIALHNTTAGPALGGCRMIPYASTDEALEDVLRLSKGMTYKCSLADVDFGGGKMVIIGDPKKDKSPELFRVIGRFVGGLNGRFYTGTDMGTNPEDMDIIYQESKSFAGLPKSYGGKGDTSIPTALGVFHGMRATARFLWGTDQLKGRVVAIQGVGKVGERLLQLLVEVGAYCKIADIDSVRCEQLKEKYGDKVQLVDVNRIHKESCDIFSPCAKGGVVNDDTIDEFRCLAIVGSANNQLVEDRHGALLQKRSICYAPDYLVNAGGLIQVADELEGFHEERVLAKTEAIYDMVLDIFHRAKNENITTCEAADRIVMERLKKLTDIRRILLEDPRNSARR,val_MD_idx000764,"1,2,7,8-octanetetrol" +val_MD_idx007406,val,OC1=NC(O)=NC1,MTKLIKNGTIVTATDIYEADLLIQDGKIAVIGRNLDESGAEVIDATGCYVFPGGIDPHTHLDIPFGGTVTKDDFESGTIAAAFGGTTTIIDFCLTNKGEPLKKAIETWHNKATGKAVIDYGFHLMISEITDDVLEELPKVIEEEGITSFKVFMAYKDVSQADDGTLYRTLVAAKELGALVMVHAENGDVIDYLTKKALEDGHTDPIYHALTRPPELEGEATGRACQLTELAGSQLYVVHVSCAQAVEKIAEARNKGLNVWGETCPQYLVLDQSYLEKPNFEGAKYVWSPPLREKWHQEVLWNALKNGQLQTLGSDQCSFDFKGQKELGRGDFTKIPNGGPIIEDRVSILFSEGVKKGRITLNQFVDIVSTRIAKLFGLFPKKGTIAVGADADLVIFDPTVERVISAETHHMAVDYNPFEGMKVTGEPVSVLCRGEFVVRDKQFVGKPGYGQYVKRAKYGALMADQDVVKMS,val_MD_idx007406,cefotaxime +val_WT_idx002360,val,O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1,MSGKPVLHYANTRGRMESVRWLLAAAGVEFEEKFLEKKEDLQKLKSDGSLLFQQVPMVEIDGMKMVQTRAILNYIAGKYNLYGKDLKERALIDMYVEGLADLYELIMMNVVQPADKKEEHLANALDKAANRYFPVFEKVLKDHGHDFLVGNKLSRADVHLLETILAVEESKPDALAKFPLLQSFKARTSNIPNIKKFLQPGSQRKPRLEEKDIPRLMAIFH,val_WT_idx002360,nadph +val_WT_idx003910,val,N=c1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O3)c2[nH]1,MKIYFATGNPNKIKEANIILKDLKDVEIEQIKISYPEIQGTLEEVAEFGAKWVYNILKKPVIVEDSGFFVEALNGFPGTYSKFVQETIGNEGILKLLEGKDNRNAYFKTVIGYCDENGVRLFKGIVKGRVSEEIRSKGYGFAYDSIFIPEEEERTFAEMTTEEKSQISHRKKAFEEFKKFLLDRI,val_WT_idx003910,nad+ +val_WT_idx004585,val,O=C([O-])Cc1c[nH]c2ccccc12,MLDYFFNPRGIAVIGASNDPKKLGYEVFKNLKEYQGGKVYPVNVREEEVQGVKAYKSVKEIPGEVDLAIIVVPKKFVKQTLIECGEKGVKGVVIITAGFGETGEEGKREEKELVEIAHKYGMRIIGPNCVGIMNTHANLNATFITVAKKGNVAFISQSGALGAGIVYKTIKEDIGFSKFISVGNMADLDFADLMEYLADTQEDKAIALYIEGIKDGRRFIEVAKKVTKKKPVIALKAGKSESGSRAAASHTGSLAGSWKIYEAAFKQSGVLVANTIDEMLSMARAFTQPLPKGNRVAIMTNAGGPGVLTADEIDKRGLKLANLEEKTIEELRSFLPPMAAVKNPVDMIASARGEDYYRTAKLLLQDPNVDILIAICVVPTFAGMTPTEHAEGIIRAVKEVNNGKPVLALFMAGYVSEKAKELLEKNGIPTYERPEDVAAAAYALVQQAKNVGGGVNG,val_WT_idx004585,nadh +val_WT_idx003124,val,O=C(CO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MAAPPQPVTHLIFDMDGLLLDTERLYSVVFQEICNRYDKKYSWDVKSLVMGKKALEAAQIIIDVLQLPMSKEELVEESQTKLKEVFPTAALMPGAEKLIIHLRKHGIPFALATSSGSASFDMKTSRHKEFFSLFSHIVLGDDPEVQHGKPDPDIFLACAKRFSPPPAMEKCLVFEDAPNGVEAALAAGMQVVMVPDGNLSRDLTTKATLVLNSLQDFQPELFGLPSYE,val_WT_idx003124,h2o2 +val_WT_idx003021,val,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)Cc1ccccc1,MTSMTQSLREVIKAMTKARNFERVLGKITLVSAAPGKVICEMKVEEEHTNAIGTLHGGLTATLVDNISTMALLCTERGAPGVSVDMNITYMSPAKLGEDIVITAHVLKQGKTLAFTSVDLTNKATGKLIAQGRHTKHLGN,val_WT_idx003021,h2o2 +val_WT_idx006534,val,Cc1ccc(O)c(O)c1,MVNKLLSQLASVEILTPKIDDTLWFFKDILGLHEVGRKDRSVYLRGWEDWYAYSLKVTESDTAGVKEIVWRTYSEKDLIDSINIVNSNGLGLGWDEGEPDMGVGKGYKFILPSGQIGKLVWEMKIWRASGELRSGYKARPMKKPTKGVQAKDLSHIFIFAYNDESLAKTVELLKRLTFKVNEILKEGDKRIAYWMAVNGTAHDLAVSLDPSGVPARLNHVTFNVDYADDILKAADFYTDYGLEIVGGPLRHGITDSHSLYVKEPGGNVIELLHGGYLNVVPDWEPIVWDTKEDENRWLYYWGHVKEAFWHGSPIPANRVSDELKEIVRQKLGAKI,val_WT_idx006534,cholesteryl myristate +val_WT_idx006101,val,COCc1ccc(O)cc1,MTRTLPPGVSDERFDAALQRFRDVVGDKWVLSTADELEAFRDPYPVGAAEANLPSAVVSPESTEQVQDIVRIANEYGIPLSPVSTGKNNGYGGAAPRLSGSVIVKTGERMNRILEVNEKYGYALLEPGVTYFDLYEYLQSHDSGLMLDCPDLGWGSVVGNTLDRGVGYTPYGDHFMWQTGLEVVLPQGEVMRTGMGALPGSDAWQLFPYGFGPFPDGMFTQSNLGIVTKMGIALMQRPPASQSFLITFDKEEDLEQIVDIMLPLRINMAPLQNVPVLRNIFMDAAAVSKRTEWFDGDGPMPAEAIERMKKDLDLGFWNFYGTLYGPPPLIEMYYGMIKEAFGKIPGARFFTHEERDDRGGHVLQDRHKINNGIPSLDELQLLDWVPNGGHIGFSPVSAPDGREAMKQFEMVRNRANEYNKDYAAQFIIGLREMHHVCLFIYDTAIPEAREEILQMTKVLVREAAEAGYGEYRTHNALMDDVMATFNWGDGALLKFHEKIKDALDPNGIIAPGKSGIWSQRFRGQNL,val_WT_idx006101,3-phospho-d-glycerate +val_MD_idx006802,val,O=P(O)(O)OCC(O)CO,MNGFSDLNPSESKPSLSQLAPLEAILFDVDGTLCDSDPIHLIAFQELLQEIGFNNGVPIDEKFFVENIAGRHNSEIALLLFPDDVSRGLKFCDEKEALYRKIVAEKIKPLDGLIKLTKWIEDRGLKRAAVTNAPKENAELMISKLGLTDFFQAVILGSECEFPKPHPGPYLKALEVLNVSKEHTLVFEDSISGIKAGVAAGMPVIGLTTGNPASLLMQAKPAFLIENYADPKLWAVLEELDNKS,val_MD_idx006802,"adenosine 3',5'-bisphosphate" +val_WT_idx005860,val,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSSKQQFVALSDGHFIPALGFGTYKPNEVPKSKSVEATKLAIGVGYRHIDTAYVYHVEEEIGQAIQSKIKAGDVKREDMFITTKLWCTCFRPELVRPSLEKSLKNLQLDYVDLYIMHFPVPMKSGNNDFPADGQGKLLLDTVDFCATWEALETCKDAGLVKSIGVSNFNHRQLERILNKPGLKYKPVCNQVECHIYNNQSKLLDYCKSKDIVLVAFGALGTQRYKECVDQNSPVLLNDPVLCDVAKKNKRSPALIALRYLVQRGVVPLAQSFKENEMKENLQVFEFQLSSEDMKTLEGLNKNFRYLPVKCFADHPEYPYSEEY,val_WT_idx005860,mg2+ +val_WT_idx009495,val,N[C@@H](CCC[C@H](N)C(=O)O)C(=O)O,MANINENYLKLKAGYLFPEISKRVKIYSEKNPSAKIIRLGIGDVTLPIVPSVVDAMVEASKEMGTVGGFHGYGPEQGYSFLLKSIADHDYGSLGIKIDESEIFVSDGSKCDCGNIQEIFSTDSKIAVADPVYPVYVDTNVMAGRTGEIGPDGRYSNLIYMPATKENGFQPEIPKEKADIVYLCYPNNPTGTVTTKESLKAWVEYAKKNNSIILYDSAYEAFISEPGVPRSIYEVEGAKEVAIEFRSFSKTAGFTGLRCAYIVIPKELKGRTRSGEEVSLNSLWNRRHTTKFNGVSYVTQKGAEACYSPQGKKEIQTSIAYYMANASKIRDGLKKAGYEVFGGVNAPYIWLKTSDNLSSWDFFDKLLNKAQVVGTPGSGFGPAGEGYFRLSAFGKKEDVEEAIARITSL,val_WT_idx009495,1-hexanol +val_WT_idx004058,val,CC(=O)C(=O)[O-],MAPPSLPCGIYAPTMTFFHPESEDIDIPTIKHHAQRLAKAGLAGLVVMGSNGEAVHCTRDEKIAVLSATREALDAAGFQSVPVLFGATEGSVRGTIELCKLAAAAGAAAALVLPPSYYRAQTDEASIEAYFVAVADASPIPLVLYNYPGAVSGIDMDSDLLIRLAQHKNIVGTKFTCGNTGKLTRVALATDAKTPFRDGSGYMAFGGMCDFTLQTLVSGGSGIIAGGANVMPKLCVKVWDSYSQGNRDEAEKLQKVLSRGDWPLTKAAIAGTKSAIQTYYGYGGYPRRPLKRLEQARVSAIEEGIREAMEIEKTL,val_WT_idx004058,1-octanal +val_WT_idx008075,val,CC(C)=CCc1cccc2[nH]cc(C[C@H](N)C(=O)O)c12,MTISAPPIIDIRQAGLESSIPDQVVEGLTKEVKTLPALLFYSTKGIQHWNRHSHAADFYPRHEELCILKAEASKMAASIAQDSLVIDMGSASMDKVILLLEALEEQKKSITYCALDLSYSELASNFQAIPVDRFHYVRFAALHGTFDDGLHWLQNAPDIRNRPRCILLFGLTIGNFSRDNAASFLRNIAQSALSTSPTQSSIIVSLDSCKLPTKILRAYTADGVVPFALASLSYANSLFHPKGDRKIFNEEDWYFHSEWNHALGRHEASLITQSKDIQLGAPLETVIVRRDEKIRFGCSYKYDKAERDQLFHSAGLEDAAVWTAPDCDVAFYQLRLRLN,val_WT_idx008075,l-ornithine +val_MD_idx002618,val,CC(=O)c1ccccc1O,MGEIESYCNKELGPLPTKAPTLSKNVLDLFSLKGKVASVTGSSGGIGWAVAEAYAQAGADVAIWYNDHDADEKAEHLQKTYGVHSKAYKCNISDPKSVEETISQQEKDFGTIDVFVANAGVTWTQGPEIDVDNYDSWNKIISVDLNGVYYCSHNIGKIFKKNGKGSLIITSSISGKIVNIPQLQAPYNTAKAACTHLAKSLAIEWAPFARVNTISPGYIDTDITDFASKDMKAKWWQLTPLGREGLTQELVGGYLYLASNASTFTTGSDVVIDGGYTCP,val_MD_idx002618,2-hydroxyhexanoate +val_WT_idx000149,val,OCCCCCCO,MANEVIKCKAAVAWEAGKPLSIEEIEVAPPKAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKTILHYMGTSTFSEYTVVADISVAKIDPLAPLDKVCLLGCGISTGYGAAVNTAKLEPGSVCAVFGLGGVGLAVIMGCKVAGASRIIGVDINKDKFARAKEFGATECINPQDFSKPIQEVLIEMTDGGVDYSFECIGNVKVMRAALEACHKGWGVSVVVGVAASGEEIATRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTHNLSFDEINKAFELMHSGKSIRTVVKI,val_WT_idx000149,nad+ +val_MD_idx002551,val,C[N+](C)(C)CC(O)CC(=O)[O-],MSFITKAACVGGGVIGGAWVARFALAGIDVKIFDPHPEAERIIGEVMANAERAYAMLTMAPLPPKGKLTFCKSIEEAVEGADWIQESVPERLELKRGVITKIDAAARPDALIGSSTSGLLPSDLQSEMHHPERMFVAHPYNPVYLLPLVELVGGKKTSKATIERAMQGVEQIGMKGVVIAKEIEAFVGDRLLEALWREALWLIQDDICHTETLDNVMRYGAGMRWAQMGLFETYRIAGGEAGMRHFLAQFGPCLKWPWTKFTDVVDLDDALVEKIGAQSDAQAAGRSIRELERIRDENLVGIMHALKSGNGGEGWGAGKLLADFEAKLWANARKPEADLGDVKPLRILDTKVSAAWVDYNGHMTEHRYLQVFGDTSDGVLRLIGVDLDYVRDGHSYYTVETHIRNLGDEASGEALYSTCQILSSDEKRLHIFSTIYNAATNEAVATAEQMMLHVDSKAGKAVAAPEAVLSKLRAITEAHAQLQTPDGAGRFVGQKRA,val_MD_idx002551,2-deoxy-d-glucose +val_WT_idx001476,val,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MKIRFVFILSVLISGVCCISKNVSRRVANRMTAHSRFLFVHDKYKRNKNFKLKNNKEENNFINLYTVKNPLKCKIVDKINLVRPNSPNEVYHLEINHNGLFKYLEGHTCGIIPYYNELDNNPNNQINKDHNIINTTNHTNHNNIALSHIKKQRCARLYSISSSNNMENLSVAIKIHKYEQTENAPNITNYGYCSGFIKNLKINDDIYLTGAHGYFNLPNDAIQKNTNFIFIATGTGISPYISFLKKLFAYDKNNLYNRNSNYTGYITIYYGVYNEDSILYLNELEYFQKMYPNNINIHYVFSYKQNSDATSFYVQDEIYKRKTEFLNLFNNYKCELYICGHKSIRYKVMDILKSHDQFDEKKKKRVHVEVY,val_WT_idx001476,p-nitrobenzaldehyde +val_WT_idx001052,val,COc1cccc(OC)c1O,MKLEKFVDRLPIPQVLQPQSKSKEMTYYEVTMKEFQQQLHRDLPPTRLFGYNGVYPGPTFEVQKHEKVAVKWLNKLPDRHFLPVDHTLHDDGHHEHEVKTVVHLHGGCTPADSDGYPEAWYTKDFHAKGPFFEREVYEYPNEQDATALWYHDHAMAITRLNVYAGLVGLYFIRDREERSLNLPKGEYEIPLLIQDKSFHEDGSLFYPRQPDNPSPDLPDPSIVPAFCGDTILVNGKVWPFAELEPRKYRFRILNASNTRIFELYFDHDITCHQIGTDGGLLQHPVKVNELVIAPAERCDIIVDFSRAEGKTVTLKNRIGCGGQDADPDTDADIMQFRISKPLKQKDTSSLPRILRKRPFYRRHKINALRNLSLGAAVDQYGRPVLLLNNTKWHEPVTETPALGSTEIWSIINAGRAIHPIHLHLVQFMILDHRPFDIERYQENGELVFTGPAVPPAPNEKGLKDTVKVPPGSVTRIIATFAPYSGRYVWHCHILEHEDYDMMRPLEVTDVRHQ,val_WT_idx001052,daunorubicin +val_MD_idx001319,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MASPRELTQNPLKKIWMPYSNGRPALHASQRGVCMTNCPTLIVMVGLPARGKTYISKKLTRYLNWIGVPTREFNVGQYRRDMVKTYKSFEFFLPDNEEGLKIRKQCALAALNDVRKFLSEEGGHVAVFDATNTTRERRAMIFNFGEQNGYKTFFVESICVDPEVIAANIVQVKLGSPDYVNRDSDEATEDFMHRIECYENSYESLDEEQDRDLSYIKIMDVGQSYVVNRVADHIQSRIVYYLMNIHVTPRSIYLCRHGESELNLKGRIGGDPGLSPRGREFSKHLAQFISDQNIKDLKVWTSQMKRTIQTAEALSVPYEQWKVLNEIDAGVCEEMTYEEIQDHYPLEFALRDQDKYRYRYPKGESYEDLVQRLEPVIMELERQENVLVICHQAVMRCLLAYFLDKAAEELPYLKCPLHTVLKLTPVAYGCKVESIFLNVAAVNTHRDRPQNVDISRPSEEALVTVPAHQ,val_MD_idx001319,nadph +val_WT_idx001484,val,CC(C)C=O,MKLEGKKVTVHDMTLRDGMHPKRHQMTLEQMKSIACGLDAAGIPLIEVTHGDGLGGSSVNYGFPAHSDEEYLGAVIPLMKQAKVSALLLPGIGTVEHLKMAKDLGVNTIRVATHCTEADVSEQHITQSRKLGLDTVGFLMMAHMASPEKLVSQALLMQGYGANCIYVTDSAGYMLPDDVKARLSAVRAALKPETELGFHGHHNLAMGVANSIAAIEAGATRIDAAAAGLGAGAGNTPMEVFIAVCARMGIETGVDVFKIQDVAEDLVVPIMDHVIRIDRDSLTLGYAGVYSSFLLFAKRASAKYGVPARDILVELGRRGMVGGQEDMIEDTAMTMARERGLTLTAA,val_WT_idx001484,nadp+ +val_WT_idx012519,val,ClCCCl,MINAIRTPDQRFSNLDQYPFSPNYLDDLPGYPGLRAHYLDEGNSDAEDVFLCLHGEPTWSYLYRKMIPVFAESGARVIAPDFFGFGKSDKPVDEEDYTFEFHRNFLLALIERLDLRNITLVVQDWGGFLGLTLPMADPSRFKRLIIMNACLMTDPVTQPAFSAFVTQPADGFTAWKYDLVTPSDLRLDQFMKRWAPTLTEAEASAYAAPFPDTSYQAGVRKFPKMVAQRDQACIDISTEAISFWQNDWNGQTFMAIGMKDKLLGPDVMYPMKALINGCPEPLEIADAGHFVQEFGEQVAREALKHFAETE,val_WT_idx012519,nadp+ +val_MD_idx003830,val,CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O,MDTTVPTFSLAELQQGLHQDEFRRCLRDKGLFYLTDCGLTDTELKSAKDLVIDFFEHGSEAEKRAVTSPVPTMRRGFTGLESESTAQITNTGSYSDYSMCYSMGTADNLFPSGDFERIWTQYFDRQYTASRAVAREVLRATGTEPDGGVEAFLDCEPLLRFRYFPQVPEHRSAEEQPLRMAPHYDLSMVTLIQQTPCANGFVSLQAEVGGAFTDLPYRPDAVLVFCGAIATLVTGGQVKAPRHHVAAPRRDQIAGSSRTSSVFFLRPNADFTFSVPLAREYGFDVSLDGETATFQDWIGGNYVMIRRTSKA,val_MD_idx003830,dibromothymoquinone +val_WT_idx005679,val,N[C@@H](CO)C(=O)O,MIVLVTGATAGFGECITRRFIQQGHKVIATGRRQERLQELKDELGDNLYIAQLDVRNRAAIEEMLASLPAEWCNIDILVNNAGLALGMEPAHKASVEDWETMIDTNNKGLVYMTRAVLPGMVERNHGHIINIGSTAGSWPYAGGNVYGATKAFVRQFSLNLRTDLHGTAVRVTDIEPGLVGGTEFSNVRFKGDDGKAEKTYQNTVALTPEDVSEAVWWVSTLPAHVNINTLEMMPVTQSYAGLNVHRQ,val_WT_idx005679,atp +val_MD_idx008750,val,O=C[C@H](O)COP(=O)(O)O,MRTFFVGGNWKANPKTVEEAEKLIEMLNGAKVEGNVEVVVAAPFLFLPTLQQKLRKDWKVSAENVFTKPNGAFTGEVTVPMIKSFGIEWTILGHSERRDILKEDDEFLAAKAKFALENGMKIIYCCGEHLSEREAGKASEFVSAQIEKMIPAIPAGKWDDVVIAYEPIWAIGTGKVASTQDAQEMCKVIRDILAAKVGADIANKVRILYGGSVKPNNCNELAACPDVDGFLVGGASLEPGFINIVNSNVHSK,val_MD_idx008750,n(omega)-(l-arginino)succinate +val_MD_idx004161,val,C=CC1=C(C)C(/C=c2\[nH]/c(=C\c3[nH]c(/C=C4\N=C(O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)=NC1=O,MERPQLDSMSQDLSEALKEATKEVHIRAENSEFMRNFQKGQVSREGFKLVMASLYHIYTALEEEIERNKQNPVYAPLYFPEELHRRAALEQDMAFWFGPHWQEAIPYTPATQHYVKRLHEVGGTHPELLVAHAYTRYLGDLSGGQVLKKIAQKAMALPSSGEGLAFFTFPSIDNPTKFKQLYRARMNTLEMTPEVKHRVTEEAKTAFLLNIELFEELQALLTEEHKDQSPSQTEFLRQRPASLVQDTTSAETPRGKSQISTSSSQTPLLRWVLTLSFLLATVAVGIYAM,val_MD_idx004161,nadph +val_WT_idx014080,val,N[C@H](CCC[C@H](N)C(=O)O)C(=O)O,MKLNKLVNTELDCDIDHLVLDSRDRVKNGMFFCLKGLTVDGHQFAKQAVENGAVAVVHSDDIDVIEGIVYIRVDDVMTELHRVTDVFYNSPSTNMYVYGITGTNGKSTTMLTVRNILRRFGVNAGYIGTISVEYNEHKFAPSLTTPDIVELQSYLQDMRLEGVEEVCLEVSSQGLALRRVESIDFDNASFTNLTHDHLDYHKTMENYFEAKKMLFDNLKPSGFMVLNIDNEYGEILQNQDYSNVVTYGVDNPKAHYRAKDIVLHEDFTEFTLIHEGKTYPVVTNFVAIFNVYNMLNVIAILHQRGYALEKIIPELKDIEHVDGRQTMVNKGQPFRVIVDFGHAPDSMKNVYEFVRSTQDEGARLITVFGAAGGRDTAKRPIMGRVASMYCDHVIITEHDNRDERVVDITQDIITGIESNNYEFVPNRTDAIEKALKMALPGDTVVLIGKGEEKFIYREQGSKETWMGDEVCASLILDKLYGGKENEIK,val_WT_idx014080,"2',3'-dideoxycytidine" +val_MD_idx008943,val,O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO,MIIGTYRLQLNKKFTFYDVIENLDYFKELGVSHLYLSPILKARPGSAHGYDVVDHSEINEELGGKEGYFTLVKEAKSRGLGIIQDIVPNHMAIHHTNWRLMDLLKNWKNSKYYNYFDHYDDNKIILPILEDELDTVIDKGLIKVQKDKIEYRGFILPINDEGVEFLKKINCFDNSCLKKEDIKKLLLMQYYRLTYWKKDYPNYRRFFAVNDLIAVRVELDEVFRESHEIIGKLLVDGLRIDHIDGLYNPKEYLDKLRQLVGNDKIIYVEKILSINEKLRDDWKVDGTTGYDFLNYVNMLLVDGSGEEELTKFYENFIGRKINIDELIIQSKKLVANQLFKGDIERLSKLLNVNYDYLVDFLACMKKYRTYLPYEDINGIRECDKEGKLKDEKGIMRLQQYMPAIWAKGYEDTTLFIYNRLISLNEVGSDLRRFSLSIDDFHNFNQSRVNTISMNTLSTHDTKFSEDVRARISVLSEIPKEWEERVIYWHDLLRPNIDKNDEYRFYQTLVGSYEGFDNKERIKNHMIKVIREAKVHTTWENPNIEYENKVLDFIDEAFENSNFRNDFESFEKKIVYFGYMKSLVATTLKFLSPGVPDIYQGTEVWRFLLTDPDNRMPVDFKKLRELLNNLTEKNLELSDPRVKMLYVKKLLQLRREYSLNDYKPLPFGFQRGKVTVLFSPIVTREVKEKISIRQKSVDWIRNEEISSGVYNLSELIGEHRVVILTEKVGELPI,val_MD_idx008943,gdp-d-mannose +val_WT_idx002365,val,O=C(O)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1,MPMILGYWDIRGLAHAIRLLLEYTDSSYEEKKYTMGDAPDYDRSQWLNEKFKLGLDFPNLPYLIDGAHKITQSNAILCYIARKHNLCGETEEEKIRVDILENQTMDNHMQLGMICYNPEFEKLKPKYLEELPEKLKLYSEFLGKRPWFAGNKITFVDFLVYDVLDLHRIFEPKCLDAFPNLKDFISRFEGLEKISAYMKSSRFLPRPVFSKMAVWGNK,val_WT_idx002365,"5beta-androstane-3,17-dione" +val_WT_idx000408,val,O=Cc1ccccc1C(=O)O,MLSAASRVVSRAAVHCALRSPPPEARALAMSRPPPPRVASVLGTMEMGRRMDAPASAAAVRAFLERGHTELDTAFMYSDGQSETILGGLGLGLGGGDCRVKIATKANPWDGKSLKPDSVRSQLETSLKRLQCPQVDLFYLHAPDHGTPVEETLHACQRLHQEGKFVELGLSNYASWEVAEICTLCKSNGWILPTVYQGMYNATTRQVETELFPCLRHFGLRFYAYNPLAGGLLTGKYKYEDKDGKQPVGRFFGNSWAETYRNRFWKEHHFEAIALVEKALQAAYGASAPSVTSAALRWMYHHSQLQGAHGDAVILGMSSLEQLEQNLAATEEGPLEPAVVDAFNQAWHLVAHECPNYFR,val_WT_idx000408,16-hydroxyhexadecanoic acid +val_WT_idx007595,val,CC(C)C[C@H](N)C(=O)O,MNVFFMFSLLFLAALGSCAHDRNPLEECFRETDYEEFLEIARNGLTVTSNPKHVVIVGAGMAGLSAAYVLAGAGHQVTVLEASERVGGRVRTYRKKDWYANLGPMRLPTKHRIVREYIRKFGLQLNEFFQENENAWYFIKNIRKRVREVKNNPGILEYPVKPSEEGKSAAQLYVESLRKVVKELKRTNCKYILDKYDTYSTKEYLLKEGNLSPGAVDMIGDLLNEDSGYYVSFIESLKHDDIFGYEKRFDEIVGGMDQLPTSMYEAIKEKVQVHFNARVIEIQQNDRETKVTYQTSANEMSSVTADYVIVCTTSRAARRIKFEPPLPPKKAHALRSVHYRSGTKIFLTCKRKFWEDDGIRGGKSTTDLPSRFIYYPNHNFTSGVGVIIAYGIGDDANFFQALDFKDCADIVINDLSLIHQLPKEDIQTFCRPSMIQRWSLDKYAMGGITTFTPYQFQHFSEALTAPFKRIYFAGEYTAQFHGWIDSTIKSGLTAARDVNRASENPSGIHLSNDNEF,val_WT_idx007595,piperacillin +val_WT_idx000559,val,CN1[C@@H]2CC[C@H]1CC(=O)C2,MAGRWNLEGCTALVTGGSRGIGYGIVEELASLGASVYTCSRNQKELNDCLTQWRSKGFKVEASVCDLSSRSERQELMNTVANHFHGKLNILVNNAGIVIYKEAKDYTVEDYSLIMSINFEAAYHLSVLAHPFLKASERGNVVFISSVSGALAVPYEAVYGATKGAMDQLTRCLAFEWAKDNIRVNGVGPGVIATSLVEMTIQDPEQKENLNKLIDRCALRRMGEPKELAAMVAFLCFPAASYVTGQIIYVDGGLMANCGF,val_WT_idx000559,cinnamyl alcohol +val_WT_idx012754,val,CC(=O)C(=O)[O-],MTPQKSDACSDPVYTVGDYLLDRLAELGVSEIFGVPGDYNLQFLDHIVAHPTIRWVGSANELNAGYAADGYGRLRGMSAVVTTFGVGELSVTNAIAGSYAEHVPVVHIVGGPTKDAQGTRRALHHSLGDGDFEHFLRISREITCAQANLMPATAGREIDRVLSEVREQKRPGYILLSSDVARFPTEPPAAPLPRYPGGTSPRALSLFTKAAIELIADHQLTVLADLLVHRLQAVKELEALLAADVVPHATLMWGKSLLDESSPNFLGIYAGAASAERVRAAIEGAPVLVTAGVVFTDMVSGFFSQRIDPARTIDIGQYQSSVADQVFAPLEMSAALQALATILTGRGISSPPVVPPPAEPPPAMPARDEPLTQQMVWDRVCSALTPGNVVLADQGTSFYGMADHRLPQGVTFIGQPLWGSIGYTLPAAVGAAVAHPDRRTVLLIGDGAAQLTVQELGTFSREGLSPVIVVVNNDGYTVERAIHGETAPYNDIVSWNWTELPSALGVTNHLAFRAQTYGQLDDALTVAAARRDRMVLVEVVLPRLEIPRLLGQLVGSMAPQ,val_WT_idx012754,nadph +val_MD_idx008949,val,C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O,MIEKLAEIRKKIDEIDNKILKLIAERNSLAKDVAEIKNQLGIPINDPEREKYIYDRIRKLCKEHNVDENIGIKIFQILIEHNKALQKNYLEETQNKNKK,val_MD_idx008949,udpglucose +val_WT_idx010398,val,CCCC(=O)Oc1ccc2ccccc2c1,MNTRSLVLPELLPLLGEIPTVDLSAESLPAFRAGLEQTAGQSFLQAEDYPVTLERLNIPGTENAPPIRLLTVRPRKEATGPRRALLHLHGGGYFAGQPELTTTQLCQFAQELDCVVISPDYRLTPEHPFPAAIEDAYTTLCWITRNADTLGIDPARIGLTGESAGGGLAAGLALLTRDREGPALLFQNLIYPVLDDRTITGQPDASPVGGEFLWTRASNTFMWTALLNPVAPGSADVSPYAAPARATDLSDLPPVYLCVGALDLFLDEDLAYARRLIHQGISVELEIVPGACHIFDQTDTPVATRSIARRIDAMKRGFGL,val_WT_idx010398,nadp+ +val_MD_idx007594,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2OC(O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O,MESQEPTESSQNGKQYIISEELISEGKWVKLEKTTYMDPTGKTRTWESVKRTTRKEQTADGVAVIPVLQRTLHYECIVLVKQFRPPMGGYCIEFPAGLIDDGETPEAAALRELEEETGYKGDIAECSPAVCMDPGLSNCTIHIVTVTINGDDAENARPKPKPGDGEFVEVISLPKNDLLQRLDALVAEEHLTVDAQVYSYALALKHANAKPFEVPFLKF,val_MD_idx007594,piperacillin +val_WT_idx013114,val,CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O,MNSTSRRSANYKPTIWNNEYLQSLNSIYGEKRFLEQAEKLKDEVRMLLEKTSDPLDHIELVDVLQRLAISYHFTEYIDRNLKNIYDILIDGRRWNHADNLHATTLSFRLLRQHGYQVSPEVFRNFMDETGNFKKNLCDDIKGLLSLYEASYLLTEGETIMDSAQAFATHHLKQKLEENMNKNLGDEIAHALELPLHWRVPKLDVRWSIDAYERRQDMNPLLLELAKLDFNIAQSMYQDELKELSRWYSKTHLPEKLAFARDRLVESYLWGLGLASEPHHKYCRMMVAQSTTLISIIDDIYDVYGTLDELQLFTHAVDRWDIKYLEQLPEYMQICFLALFNTVNERSYDFLLDKGFNVIPHSSYRWAELCKTYLIEANWYHSGYKPSLNEYLNQGLISVAGPHALSHTYLCMTDSLKEKHILDLRTNPPVIKWVSILVRLADDLGTSTDELKRGDNPKSIQCHMHDTGCNEEETRAYIKNLIGSTWKKINKDVLMNFEYSMDFRTAAMNGARVSQFMYQYDDDGHGVPEGKSKERVCSLIVEPIPLP,val_WT_idx013114,gibberellin a9 +val_WT_idx003902,val,N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(O)n1,MIVVLVDPRRPALVPVDAVEFLTGDVQYTEEMPVKVPWSLPSARPAYDGEDAPVLLSSDPEHPVVKARLAAGDRLIAAPEPQPGERLVDAVALMDKLRTSGPWESEQTHDSLRRYLLEETYELFDAVRSGNADELREELGDVLLQVLFHARIAEDAPHHPFSIDDVADALVRKLGNRVPAVLAGESISLDEQLAQWEERKAQEKKVKARASSMDDVPTGQPALALAQKVLARVSQAGLPAELIPASLTSVSVSADTDSENELRTAVLEFMDTVREVEAAVAAGRRGEDVPEELDVAPLGVISEDEWRAYWPGAESSASEAEPEE,val_WT_idx003902,nad+ +val_WT_idx005476,val,CC(=O)C(=O)[O-],MRILFFSSQAYDSESFQASNHRHGFELHFQQAHLQADTAVLAQGFEVVCAFVNDDLSRPVLERLAAGGTRLVALRSAGYNHVDLAAAEALGLPVVHVPAYSPHAVAEHAVGLILTLNRRLHRAYNRTREGDFSLHGLTGFDLHGKRVGVIGTGQIGETFARIMAGFGCELLAYDPYPNPRIQALGGRYLALDALLAESDIVSLHCPLTADTRHLIDAQRLATMKPGAMLINTGRGALVNAAALIEALKSGQLGYLGLDVYEEEADIFFEDRSDQPLQDDVLARLLSFPNVVVTAHQAFLTREALAAIADTTLDNIAAWQDGTPRNRVRA,val_WT_idx005476,l-alanine +val_MD_idx008713,val,O=C[C@H](O)COP(=O)(O)O,MARKYFVAANWKENGTLESIKSLTNSFNNLDFDPSKLDVVVFPVSVHYDHTRKLLQSKFSTGIQNVSKFGNGSYTGEVSAEIAKDLNIEYVIIGHFERRKYFHETDEDVREKLQASLKNNLKAVVCFGESLEQREQNKTIEVITKQVKAFVDLIDNFDNVILAYEPLWAIGTGKTATPEQAQLVHKEIRKIVKDTCGEKQANQIRILYGGSVNTENCSSLIQQEDIDGFLVGNASLKESFVDIIKSAM,val_MD_idx008713,n(omega)-(l-arginino)succinate +val_WT_idx004944,val,CC(=O)c1c(C)n([O-])c2ccccc2[n+]1=O,MSSNTRVALVTGANKGIGFAIVRDLCRQFAGDVVLTARDVARGQAAVKQLQAEGLSPRFHQLDIIDLQSIRALCDFLRKEYGGLDVLVNNAAIAFQLDNPTPFHIQAELTMKTNFMGTRNVCTELLPLIKPQGRVVNVSSTEGVRALNECSPELQQKFKSETITEEELVGLMNKFVEDTKNGVHRKEGWSDSTYGVTKIGVSVLSRIYARKLREQRAGDKILLNACCPGWVRTDMGGPKAPKSPEVGAETPVYLALLPSDAEGPHGQFVTDKKVVEWGVPPESYPWVNA,val_WT_idx004944,l-ornithine +val_WT_idx000958,val,CCOS(=O)(=O)[O-].CC[n+]1c2ccccc2nc2ccccc21,MKHVLTLLALASVFAVSNQALAYDGQNCKEPGNCWENKPGYPEKIAGSKYDPKHDPVELNKQEESIKAMDARNAKRIANAKSSGNFVFDVK,val_WT_idx000958,nadph +val_MD_idx000723,val,CCCCC(=O)C(=O)[O-],MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTATDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,val_MD_idx000723,nadh +val_WT_idx010256,val,O=C([O-])C(=O)[O-],MGTTSENSKPLDGIKVIDFGGVQSVPSAAQLLAWYGADVIKIERVGVGDITRNQLRDIPDADALYFTMLNCNKRSVELNTKTPEGKAVFEKCIKWADILLENFRPGAMERMGFTWEYLQQLNPRLIYGTVKGFGENSPWAGVSAYENVAQCAGGATSTTGYWNGAPLVDGQAPGNNNGPLVSAAALGDSNTGNHLLIGVLAALFGRERTGKGQKISVSMQDAVLNLCRVKLRDQQRLERVGYLEEYPQYPNGKFGDTVPRGGNAGGGGQPGWILKCKGWETDDNAYIYCTVQEQDWGPTCEAIGKPEWATDPKYNTAKARETHMFEIFAAIEKAIADKTKYEAVAHLAKYRVPCSPVLSMKEIAEAPDLRESGTIVEVQQPKRGTFLTINPIKFSGFTPEIKAAPLLGQHTDEVLAELGYSAEEIKSLRDKKITCA,val_WT_idx010256,(2s)-2-pentanol +val_WT_idx011006,val,OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO,MYKIIGREIYGKGRKGRYIVKFTRHWPQYAKNIYLIGEFTSLYPGFVKLRKIEEQGIVYLKLWPGEYGYGFQIDNDFENVLDPDNEEKKCVHTSFFPEYKKCLSKLVIKEPDNPLDKIIHIEESGFIHKFNGEIIIRLIAPTEINEPLIDLGNEIREPLTKHVVGDNIVYQYIIPSRSILRYRFIFNYNDKKLFYGDEGVSENSSYIVVNSKYIPGVDKPRWYMGTVYYQIFIDSFDNGDPNNDPPNRIKKTVPREYGYYGGDLAGIMKHIDHLEDLGVETIYLTPIFSSTSYHRYDTIDYKSIDKYLGTMEDFEKLVQVLHSRKIKIVLDITMHHTNPCNELFVKALREGENSPYWEMFSFLSPPPKEIVELMLKYIDGEECRSRELYKLDYFRNNKPFYEAFFNIWLMAKFNHDNPRTVDYFIDITKFWIDKGIDGFRIDVAMGIHYSWMKQYYEYIKNTYPDFLVLGELAENPRIYMDYFDSAMNYYLRKAILELLIYKRIDLNEFISRINNVYAYIPHYKALSLYNMLGSHDVPRIKSMVQNNKLLKLMYVLIFALPGSPVIYYGDEIGLEGGRDPDNRRPMIWDRGNWDLELYEHIKKLIRIYKSCRSMRHGYFLVENLGSNLLFIKRWINNEEIIFLLNVSSKDISVDLKKLGKYSFDIYNEKNIDQHVENNVLLRGYGFLILGSKPCNI,val_WT_idx011006,d-sorbitol +val_MD_idx005476,val,Nc1ccccc1C(=O)[O-],MNINEILKKLINKSDLEINEAEELAKAIIRGEVPEELVSAILVALRDKGESKNEIVGFARAMRELAIKIDVPNAIDTAGTGGGGLGTVNVSTASAILLSLVNPVAKHGNRAVSGKSGSADVLEALGYNIIVPPERAKELVNKTNFVFLSAQYYHPAMKNVANVRKTLGIRTIFNILGPLTNPANAKYQLMGVFSKDHLDLLSKSAYELDFNKIILVYGEPGIDEVSPIGNTFMKIVSKRGIEEVKLNVTDFGISPIPIEKLIVNSAEDSAIKIVRAFLGKDEHVAEFIKINTAVALFALDRVGDFREGYEYADHLIEKSLDKLNEIISMNGDVTKLKTIVVKSSG,val_MD_idx005476,l-alanine +val_MD_idx001753,val,CCOP(=O)(OCC)Oc1ccc([N+](=O)[O-])cc1,MQTRRVVLKSAAAAGTLLGGLAGCASVAGSIGTGDRINTVRGPITISEAGFTLTNEHICGSSAGFLRAWPEFFGSRKALAEKAVRGLRRARAAGVRTIVDVSTFDIGRDVSLLAEVSRAADVHIVAATGLWFDPPLSMRLRSVEELTQFFLREIQYGIEDTGIRAGIIKVATTGKATPFQELVLKAAARASLATGVPVTTHTAASQRDGEQQAAIFESEGLSPSRVCIGHSDDTDDLSYLTALAARGYLIGLDHIPHSAIGLEDNASASALLGIRSWQTRALLIKALIDQGYMKQILVSNDWLFGFSSYVTNIMDVMDRVNPDGMAFIPLRVIPFLREKGVPQETLAGITVTNPARFLSPTLRAS,val_MD_idx001753,acetoacetyl-coa +val_MD_idx000885,val,[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+3],STPAITLENPDIKYPLRLIDKEVVNHDTRRFRFALPSPEHILGLPVGQKIYLSARIDGNLVIRPYTPVSSDDDKGFVDLVIKVYFKDTHPKFPAGGKMSQYLESMKIGDTIEFRGPNGLLVYQGKGKFAIRPDKKSSPVIKTVKSVGMIAGGTGITPMLQVIRAIMKDPDDHTVCHLLFANQTEKDILLRPELEELRNEHSARFKLWYTVDRAPEAWDYSQGFVNEEMIRDHLPPPEEEPLVLMCGPPPMIQYACLPNLERVGHPKERCFAF,val_MD_idx000885,nadph +val_WT_idx009551,val,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MDMEEWEQRHNEAFYDAKEALPYLDGMFVAYNSNIDAIRHLDEEALTKLIGFFDEAEIQERVAVYPREIADPLDFIARLLIAMREGKAAEVPTYTEEIHTWLKEHLGFDYARMGGQAGIISNLLARLDLKKVVAYIPWLSAEQAEYFEDNGNILHPKVENGEVVLKTPAEAFNPGMGSKVNWIFEFSKDLKVSCAGSTFKVPRDNRLIISSRPKWIRLDMDRAIYDQLETIFPVDGAMLSGYQMIKEEYEDGSTYKDYVEHSVEVINKLKSLNPDLRIHVELTSIQNRVIRKAILTEIVARHVHSLGLDTVEVANALNVLGYEELSYSVIRKGENGIMSLYQGAVQLMKDLKLERVHVHSLGFYICILAKGHPLTLKEHRDALLFSSVLAASRALHGKIEDLNEAETGLDVPVSAQGLEDLETFKLYCTGRKLCSPDEFEYGYIYGSDHDAILIPSKVVDRPKATVGIGDTISAGAFAAMLARMKQIKSGK,val_WT_idx009551,nadh +val_WT_idx007635,val,CCCN,MLPHPLAILSEEETNIARNVILAQHPNTVIDFREIYLSEPPKAQLLEFLALEHSGRLSPTSPRPPRLALCQYDVIGNDRIPSFEESVVDVGTRQRVQHRVVGKEHHASLTLSEFDTLVERCFASPLFQKALADFDLPEGFEVVIEPWPYGGLDYVEEKRRYFQGLCFATDKRKNNPDANFYSYPLPLIPVMDALTQEIIRVDRPATGGKGEGLTEQTFKRDIIGHCKDSDYVPELNPGGTRKDLKPLNVVQPEGPSFRITEESLVEWQKWRFRVAFNPREGATIHDVWYDGRSVLYRLSVSEMTVPYADPRPPFHRKQAFDFGDGGGGNMANNLSIGCDCLGVIKYFDAVMTGADGSAKKMPNAICLHEQDNGIGWKHSNWRTGRAVVTRHRELVVQFIITLANYEYIFAYKFDQSGGITVESRATGILNVVNIDAGKVSEYGNVVSGGVLAQNHQHIFCVRIDPAIDGPNNSVQVEESHPVPMNAVTNPNGNFYKVNTETMERAGFFDAAPELNRTVKMVNPHKKNPISQKPVGYKFIPLATQRLLADPNSIQARRAQFAQHHVWVTKYRDGELYAGGRYTLQSQEEIEGVSDAVKRGDSVVDTDVVVWSTFGITHNPRVEDWPVMPVEIFQLMIRPADFFTANPSLDVPSDKNISSRVVGNDCCRNAHI,val_WT_idx007635,cephalexin +val_WT_idx002699,val,CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO,MDPAGGPRGVLPRPCRVLVLLNPRGGKGKALQLFRSHVQPLLAEAEISFTLMLTERRNHARELVRSEELGRWDALVVMSGDGLMHEVVNGLMERPDWETAIQKPLCSLPAGSGNALAASLNHYAGYEQVTNEDLLTNCTLLLCRRLLSPMNLLSLHTASGLRLFSVLSLAWGFIADVDLESEKYRRLGEMRFTLGTFLRLAALRTYRGRLAYLPVGRVGSKTPASPVVVQQGPVDAHLVPLEEPVPSHWTVVPDEDFVLVLALLHSHLGSEMFAAPMGRCAAGVMHLFYVRAGVSRAMLLRLFLAMEKGRHMEYECPYLVYVPVVAFRLEPKDGKGVFAVDGELMVSEAVQGQVHPNYFWMVSGCVEPPPSWKPQQMPPPEEPL,val_WT_idx002699,syringaldazine +val_WT_idx006701,val,Cc1cccc(C(=O)O)c1[O-],MNNNSSKQSLRIGIVGGGISGVALALDLCRNSDVEVQLFEAAPAFGEVGAGVAFGANSVRALNGLGIGDAYRKVEDRTPAPWEDVWFEWRHGTGESKYLATTVMPGMGQSTVHRADFLDVLTTHLPAGIAQFNKRAVGVEQNGNEARVTFADGTDYRCDLLIAADGIKSALRAHVLEGINAEPAEPRFTGTCAYRGMIDSDTLRAAYRAKGINTHLVDVPQMYLVKDGHILTFPVKQGRIINVVAFLSDRSSATPQWPADAPWVRKTTQAQMLEDFAEWGEAARTLLECIPEPTYWALHDLAELPGYVHNRVVLIGDAAHAMLPHQGAGAGQGLEDAYFLARLLGDSRLTADNLPAVLTTYDELRRPRACKVQRTSWQAGELYEMRDPEIGADEQALAAKLESRFNWLWNHDPETDVVEARARLGWGNAVRRILIVCAQTGVRPGDTPAQITITRRAMPCELST,val_WT_idx006701,amp +val_WT_idx000802,val,O=C(O)CC(C(=O)O)C(O)C(=O)O,MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGRHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL,val_WT_idx000802,20alpha-hydroxy-4-pregnen-3-one +val_MD_idx000592,val,N[C@@H](Cc1ccccc1)C(=O)O,MAAVVLENGVLSRKLSDFGQETSYIEDNSNQNGAISLIFSLKEEVGALAKVLRLFEENDINLTHIESRPSRLNKDEYEFFTYLDKRTKPVLGSIIKSLRNDIGATVHELSRDKEKNTVPWFPRTIQELDRFANQILSYGAELDADHPGFKDPVYRARRKQFADIAYNYRHGQPIPRVEYTEEEKQTWGTVFRTLKALYKTHACYEHNHIFPLLEKYCGFREDNIPQLEDVSQFLQTCTGFRLRPVAGLLSSRDFLGGLAFRVFQCTQYIRHGSKPMYTPEPDICHELLGHVPLFSDRSFAQFSQEIGLASLGAPDEYIEKLATIYWFTVEFGLCKEGDSIKAYGAGLLSSFGELQYCLSDKPKLLPLELEKTACQEYSDTEFQPLYYVAESFSDAKEKVRTFAATIPRPFSVRYDPYTQRVEVLDNTQQLKILADSINSEVGILCNALQKIKS,val_MD_idx000592,"3,4-hexanedione" +val_WT_idx002045,val,[Cl-],MAEEQQNSDQSNGGNVIPTPEEVATFLHKTVEEGGWEKCWEEEITPWDQGRATPLIVHLVDTSSLPLGRALVPGCGGGHDVVAMASPERFVVGLDISESALAKANETYGSSPKAEYFSFVKEDVFTWRPTELFDLIFDYVFFCAIEPEMRPAWAKSMYELLKPDGELITLMYPITDHVGGPPYKVDVSTFEEVLVPIGFKAVSVEENPHAIPTRKGKEKLGRWKKIN,val_WT_idx002045,pyruvate +val_WT_idx006535,val,Oc1ccccc1O,MKKGVMRPGHIQLRVLNLESALAHYRDLLGLIEVDRDDFGRAYLKAWTEVDKFSLVLREADEPGMDFMGFKVVDEDALRQLERDLTAYGCAVEQLPAGELNSCGRRVRFQAPSGHHFELYADKEYTGKWGVNEVNPEAWPRDLKGMAAVRFDHALMYGDELPATYDLFTKVLGFYLAEQVLDENGTRVAQFLSLSTKAHDVAFIHHPEKGRLHHVSFHLETWEDLLRAADLISMTDTSIDIGPTRHGLTHGKTIYFFDPSGNRNEVFCGGDYNYPDHKPVTWTTDQLGKAIFYHDRILNERFMTVLT,val_WT_idx006535,p-nitrophenyl palmitate +val_MD_idx001858,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,MSDKLPYKVADIGLAAWGRKALDIAENEMPGLMRMRERYSASKPLKGARIAGCLHMTVETAVLIETLVTLGAEVQWSSCNIFSTQDHAAAAIAKAGIPVYAWKGETDEEYLWCIEQTLYFKDGPLNMILDDGGDLTNLIHTKYPQLLPGIRGISEETTTGVHNLYKMMANGILKVPAINVNDSVTKSKFDNLYGDRESLIDGIKRATDVMIAGKVAVVAGYGDVGKGCAQALRGFGARVIITEIDPINALQAAMEGYEVTTMDEACQEGNIFVTTTGCIDIILGRHFEQMKDDAIVCNIGHFDVEIDVKWLNENAVEKVNIKPQVDRYRLKNGRRIILLAEGRLVNLGCAMGHPSFVMSNSFTNQVMAQIELWTHPDKYPVGVHFLPKKLDEAVAEAHLGKLNVKLTKLTEKQAQYLGMSCDGPFKPDHYRY,val_MD_idx001858,nadp+ +val_WT_idx003063,val,N=c1nc(O)c2ncn([C@@H]3O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]3O)c2[nH]1,MRKITQAISAVCLLFALNSSAVALASSPSPLNPGTNVARLAEQAPIHWVSVAQIENSLAGRPPMAVGFDIDDTVLFSSPGFWRGKKTFSPESEDYLKNPVFWEKMNNGWDEFSIPKEVARQLIDMHVRRGDAIFFVTGRSPTKTETVSKTLADNFHIPATNMNPVIFAGDKPGQNTKSQWLQDKNIRIFYGDSDNDITAARDVGARGIRILRASNSTYKPLPQAGAFGEEVIVNSEY,val_WT_idx003063,h2o2 +val_WT_idx005153,val,CC(C)[C@@H]1CC[C@@H](C)CC1=O,MSYATEKDVSTEKRVALVTGGNKGIGLEICRQLASNDIKVILTARNESRGIEAIEKLKVSGPLDVVFHQLDVKDPSSIARLAKYVELQFKKLDILVNNAGESGIIVREDEFRAFKDGAGYNEVYDENAHLLTEIIEQPPHLGEECIKTNYYGTKGVTEAFLPLLQLSKSLRIVNVSSNYGELKFLPNEKLTQELQDIEHLTNERIDEIIQWXLRDLKANKLLENGWPLTVGAYKISKIAVNAYTRLLARKYQNILVNCVHPGYVITDITSNTGELTSEEGAKAPVMVALLPDDGPSGVYFSRMQITSF,val_WT_idx005153,d-lyxose +val_MD_idx004339,val,O=C(O)C(=O)Cc1ccccc1,MDKLRVAVVGYGNVGRYALEAVQAAPDMELVGVVRRKVLAATPPELTGVRVVTDISQLEGVQGALLCVPTRSVPEYAEAMLRRGIHTVDSYDIHGDLADLRRRLDPVAREHGAAAVISAGWDPGTDSIIRALLEFMAPKGITYTNFGPGMSMGHSVAVKAIPGVRDALSMSIPAGMGVHKFAVYVELEPGADFAEVERAIKTDPYFVRDETRVTQVESVSALMDVGVGVVMERKGVSGATHNQLFRFEMRINNPALTAQVMVAALRAAARQKPGCYTMIEIPVIDYLPGDREAWIRKLV,val_MD_idx004339,d-aspartate +val_WT_idx009242,val,CSCC[C@H](N)C(=O)O,MRNINVQLNPLSDIEKLQVELVERKGLGHPDYIADAVAEEASRKLSLYYLKKYGVILHHNLDKTLVVGGQATPRFKGGDIIQPIYIIVAGRATTEVKTESGIDQIPVGTIIIESVKEWIRNNFRYLDAERHVIVDYKIGKGSSDLVGIFEASKRVPLSNDTSFGVGFAPLTKLEKLVYETERHLNSKQFKAKLPEVGEDIKVMGLRRGNEVDLTIAMATISELIEDVNHYINVKEQVRNQILDLASKIAPGYNVRVYVNTGDKIDKNILYLTVTGTSAEHGDDGMTGRGNRGVGLITPMRPMSLEATAGKNPVNHVGKLYNVLANLIANKIAQEVKDVKFSQVQVLGQIGRPIDDPLIANVDVITYDGKLTDETKNEISGIVDEMLSSFNKLTELILEGKATLF,val_WT_idx009242,l-cysteine +val_MD_idx003510,val,OO,MAPSQRPLSRRGLLAGGAIAAAAGALAACSEERAAGARPSATQTTGTATEPFHGPHQAGIATPPQAHAVFLGLDLRKGTGRKELGRLMRLLTDDARRLTQGRPALADPEPDLAPLPSRLTFTFGFGPGLFKAAGLEKQRPEGLRPLPPFKVDRLEDRWSGGDLLVQICCDDPITLAHALRMTVKDARAFTRVRWVQRGFRRSPGVQSSGATQRNLMGQLDGTVNPVPGTADFDQAVWVQDGPEWLRGGTTLVLRRIRMELEKWDEADPAGKEFAVGRRLTSGAPLTGRHEHDEPDFDAVDSAGFPVIAENACIRLAHVDSPRLRMLRRPYNYDEGLTADGRSDAGLLFAAYQADIDRQFIPVQRRLDEGGDLLNLWTTPIGSAVFAIPPGCDENGWIGQGLLG,val_MD_idx003510,riboflavin-5-phosphate +val_MD_idx004668,val,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MDWQKSLTLIVALTLSRGIGLKNDLPWKLKSDMMFFQRVTSGLLVTRSTGQMNVVLMGRKTWESLPAHSRPLKNRINVVISRQEVLDLGGGAYHARSLDDALALLSQIYDSTSKIQLNRVFVIGGGELYKAAMEHSRLNRIIATVIHNEVDCDVFFPIDFRSSQSCLPWRKQDHSVLEAWVGSKVPQGKINENGFIYEFEMWIRDI,val_MD_idx004668,nadh +val_WT_idx012656,val,O=C=O,MSPQTESKASVGFKAGVKDYKLTYYTPEYETKDTDILAAFRVTPQPGVPPEEAGAAVAAESSTGTWTTVWTDGLTSLDRYKGRCYGIEPVAGEENQYIAYVAYPLDLFEEGSVTNMFTSIVGNVFGFKALRALRLEDLRIPNAYIKTFQGPPHGIQVERDKLNKYGRPLLGCTIKPKLGLSAKNYGRAVYECLRGGLDFTKDDENVNSQPFMRWRDRFLFCAEALFKAQAETGEIKGHYLNATAGTCEEMIKRAVFARELGAPIVMHDYLTGGFTANTSLAHYCRDNGLLLHIHRAMHAVIDRQKNHGMHFRVLAKALRLSGGDHIHAGTVVGKLEGEREITLGFVDLLRDDFVEKDRSRGIYFTQDWVSLPGVLPVASGGIHVWHMPALTEIFGDDSVLQFGGGTLGHPWGNAPGAVANRVALEACVQARNEGRDLAREGNEIIREAAKWSPELAAACEVWK,val_WT_idx012656,d-thr +val_MD_idx005990,val,O=P(O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](O)[C@@H](O)[C@@H]1OP(=O)(O)O,MEMILEEKDASDWIYRGEGGANLVLAYAGSSPLFVGKVIRIQKARRNDKAIKNANGVVSVLTSDEQHLWRENNELISSPNKCVLEQRYVKNVIIPLLGPKHVDAGVRVSVSKEFLECVDKKVTKQRPLWRVNAANVDTSHDCALILNDHSLFSQGISSGGDCISVEIKPKCGFLPTSRFIGKENMLKTSVSRFKMHQLLKLEYNEISEESEYDPLDLFSGSKESVLEAIKALYSTPQNNFRVFLNGSLILGGSGESTGRTSPEIGYAFEDALKGFIQSEDGHRTECFLQLVSDAVYGSGVLDRLLEIQKLDKLDIEGAIHSYYDLINQPCPICKEGKPLEAELSLHALPLDESLKIVKEYLIAATAKDCSIMISFQSRNAWDSEPSGDYVSLKPTNQTFDYKVHFIDLSLKPLKRMESYYKLDKKIISFYNRKQKAENTAEQIGNSKPSHS,val_MD_idx005990,adp +val_WT_idx004559,val,CC(C)[C@H](N)C(=O)O,MAQHEVSMPPKYDHRAVEAGRYEWWLKGKFFEATGDPNKRPFTIVIPPPNVTGKLHLGHAWDTTLQDIITRMKRMQGYDVLWLPGMDHAGIATQAKVEEKLRQQGLSRYDLGREKFLEETWKWKEEYAGHIRSQWAKLGLGLDYTRERFTLDEGLSKAVREVFVSLYRKGLIYRGEYIINWDPVTKTALSDIEVVYKEVKGALYHMRYPLADGSGFIEVATTRPETMLGDTAVAVHPDDERYKHLIGKMVKLPIVGREIPIIADEYVDMEFGSGAVKITPAHDPNDFEIGNRHNLPRILVMNEDGTMNENAMQYQGLDRFECRKQIVRDLQEQGVLFKIEEHVHSVGHSERSGAVIEPYLSTQWFVKMKPLAEAAIKLQQTDGKVQFVPERFEKTYLHWLENIRHWCISRQLWWGHRIPAWYHKETGEIYVDHEPPKDIENWEQDPDVLDTWFSSALWPFSTMGWPDTDSPDYKRYYPTDVLVTGYDIIFFWVSRMIFQGLEFTGKRPFKDVLIHGLVRDAQGRKMSKSLGNGVDPMDVIDQYGADALRYFLATGSSPGQDLRFSTEKVEATWNFANKIWNASRFALMNMGGMTYEELDLSGEKTVADHWILTRLNETIETVTKLAEKYEFGERGRTLYNFIWDDLCDWYIEMAKLPLYGDDEAAKKTTRSVLAYVLDNTMRLLHPFMPFITEEIWQNLPHEGESITVAPWPQVRPELSNEEAAEEMRMLVDIIRAVRNVRAEVNTPPSKPIALYIKTKDEHVRAALLKNRAYLERFCNPSELLIDTNVPAPDKAMTAVVTGAELIMPLEGLINIEEEIKRLEKELDKWNKEVERVEKKLANEGFLAKAPAHVVEEERRKRQDYIEKREAVKARLAELKR,val_WT_idx004559,nadp+ +val_WT_idx001597,val,CC(=O)C(=O)[O-],MSERFPNDVDPIETRDWLQAIESVIREEGVERAQYLIDQLLAEARKGGVNVAAGTGISNYINTIPVEEQPEYPGNLELERRIRSAIRWNAIMTVLRASKKDLELGGHMASFQSSATIYDVCFNHFFRARNEQDGGDLVYFQGHISPGVYARAFLEGRLTQEQLDNFRQEVHGNGLSSYPHPKLMPEFWQFPTVSMGLGPIGAIYQAKFLKYLEHRGLKDTSKQTVYAFLGDGEMDEPESKGAITIATREKLDNLVFVINCNLQRLDGPVTGNGKIINELEGIFEGAGWNVIKVMWGSRWDELLRKDTSGKLIQLMNETVDGDYQTFKSKDGAYVREHFFGKYPETAALVADWTDEQIWALNRGGHDPKKIYAAFKKAQETKGKATVILAHTIKGYGMGDAAEGKNIAHQVKKMNMDGVRHIRDRFNVPVSDADIEKLPYITFPEGSEEHTYLHAQRQKLHGYLPSRQPNFTEKLELPSLQDFGALLEEQSKEISTTIAFVRALNVMLKNKSIKDRLVPIIADEARTFGMEGLFRQIGIYSPNGQQYTPQDREQVAYYKEDEKGQILQEGINELGAGCSWLAAATSYSTNNLPMIPFYIYYSMFGFQRIGDLCWAAGDQQARGFLIGGTSGRTTLNGEGLQHEDGHSHIQSLTIPNCISYDPAYAYEVAVIMHDGLERMYGEKQENVYYYITTLNENYHMPAMPEGAEEGIRKGIYKLETIEGSKGKVQLLGSGSILRHVREAAEILAKDYGVGSDVYSVTSFTELARDGQDCERWNMLHPLETPRVPYIAQVMNDAPAVASTDYMKLFAEQVRTYVPADDYRVLGTDGFGRSDSRENLRHHFEVDASYVVVAALGELAKRGEIDKKVVADAIAKFNIDADKVNPRLA,val_WT_idx001597,pyruvate +val_WT_idx011434,val,C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MAVTVGVICAIPQELAYLRGVLVDAKRQQVAQILFDSGQLDAHRVVLAAAGMGKVNTGLTATLLADRFGCRTIVFTGVAGGLDPELCIGDIVIADRVVQHDFGLLTDERLRPYQPGHIPFIEPTERLGYPVDPAVIDRVKHRLDGFTLAPLSTAAGGGGRQPRIYYGTILTGDQYLHCERTRNRLHHELGGMAVEMEGGAVAQICASFDIPWLVIRALSDLAGADSGVDFNRFVGEVAASSARVLLRLLPVLTAC,val_WT_idx011434,3-mercaptopropionate +val_MD_idx007471,val,N=C(N)NCCC[C@H](N)C(=O)O,MSHPINVFSEIGKLKTVMLHRPGKELENLMPDYLERLLFDDIPFLEKAQAEHDAFAELLRSKDIEVVYLEDLAAEALINEEVRRQFIDQFLEEANIRSESAKEKVRELMLEIDDNEELIQKAIAGIQKQELPKYEQEFLTDMVEADYPFIIDPMPNLYFTRDNFATMGHGISLNHMYSVTRQRETIFGQYIFDYHPRFAGKEVPRVYDRSESTRIEGGDELILSKEVVAIGISQRTDAASIEKIARNIFEQKLGFKNILAFDIGEHRKYMHLDTVFTMIDYDKFTIHPEIEPGLVVYSITEKADGDIQITKEKDTLDNILCKYLHLDNVQLIRCGAGNLTAAAREQWNDGSNTLAIAPGEVVVYDRNTITNKALEEAGVKLNYIPGSELVRGRGGPRCMSMPLYREDL,val_MD_idx007471,aztreonam +val_MD_idx004513,val,O=C(O)CNCP(=O)(O)O,MCKKYDVAIIGGGVIGSSVAHFLAERGHKVAIVEKQSIASEASKAAAGLLRVQAEWDAYGPLFELARESRAIFPQLAAVLREKTGVDIGYEEKGIYRIAQNEDEKERILHIMDWQQKTGEDSYFLTGDHVREKEPYLSESIIGAVYYPKDGHVIAPELTKAFAHSAAISGADIYEQTEVFDIRIENNKVTGVITSEGIVTCEKVVIAGGSWSTKLLSYFHRDWGTYPVKGEVVAVRSRKQLLKAPIFQERFYITPKRGGRYVIGATMKPHTFNKTVQPESITSILERAYTILPALKEAEWESTWAGLRPQSNHEAPYMGEHEEIKGLYTCTGHYRNGILLSPISGQYMADLIEGKQENHLLDSLLSRRV,val_MD_idx004513,dihydrofolate +val_MD_idx004118,val,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MLPKLVITHRVHDEILQLLAPHCELMTNQTDSTLTREEILRRCRDAQAMMAFMPDRVDADFLQACPELRVVGCALKGFDNFDVDACTARGVWLTFVPDLLTVPTAELAIGLAVGLGRHLRAADAFVRSGEFQGWQPQFYGTGLDNATVGILGMGAIGLAMADRLQGWGATLQYHERKALDTQTEQRLGLRQVACSELFASSDFILLALPLNADTQHLVNAELLALVRPGALLVNPCRGSVVDEAAVLAALERGQLGGYAADVFEMEDWARADRPRLIDPALLAHPNTLFTPHIGSAVRAVRLEIERCAAQNIIQVLAGARPINAANRLPKAEPAAC,val_MD_idx004118,delta(l-2-aminoadipyl)-l-cysteinyl-d-valine +val_WT_idx012717,val,O=C(O)C(=O)Cc1c[nH]c2ccccc12,MAPVTIEKFVNQEERHLVSNRSATIPFGEYIFKRLLSIDTKSVFGVPGDFNLSLLEYLYSPSVESAGLRWVGTCNELNAAYAADGYSRYSNKIGCLITTYGVGELSALNGIAGSFAENVKVLHIVGVAKSIDSRSSNFSDRNLHHLVPQLHDSNFKGPNHKVYHDMVKDRVACSVAYLEDIETACDQVDNVIRDIYKYSKPGYIFVPADFADMSVTCDNLVNVPRISQQDCIVYPSENQLSDIINKITSWIYSSKTPAILGDVLTDRYGVSNFLNKLICKTGIWNFSTVMGKSVIDESNPTYMGQYNGKEGLKQVYEHFELCDLVLHFGVDINEINNGHYTFTYKPNAKIIQFHPNYIRLVDTRQGNEQMFKGINFAPILKELYKRIDVSKLSLQYDSNVTQYTNETMRLEDPTNGQSSIITQVHLQKTMPKFLNPGDVVVCETGSFQFSVRDFAFPSQLKYISQGFFLSIGMALPAALGVGIAMQDHSNAHINGGNVKEDYKPRLILFEGDGAAQMTIQELSTILKCNIPLEVIIWNNNGYTIERAIMGPTRSYNDVMSWKWTKLFEAFGDFDGKYTNSTLIQCPSKLALKLEELKNSNKRSGIELLEVKLGELDFPEQLKCMVEAAALKRNKK,val_WT_idx012717,l-proline +val_WT_idx012965,val,O=C([O-])[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO,MRIREIEPIVLTSKEKGSATWASIMIVTRVITENGEVGYGEAVPTLRVISVYNAIKQVSKAYIGKEVEEVEKNYHEWYKQDFYLARSFESATAVSAIDIASWDIIGKELGAPIHKLLGGKTRDRVPVYANGWYQDCVTPEEFAEKAKDVVKMGYKALKFDPFGPYYDWIDERGLREAEERVKAVREAVGDNVDILIEHHGRFNANSAIMIAKRLEKYNPGFMEEPVHHEDVIGLRKYKASTHLRVALGERLISEKETAFYVEEGLVNILQPDLTNIGGVTVGRSVIKIAEANDVEVAFHNAFGSIQNAVEIQLSAVTQNLYLLENFYDWFPQWKRDLVYNETPVEGGHVKVPYKPGLGVSINEKIIEQLRAEPIPLDVIEEPVWVVKGTWKNYGV,val_WT_idx012965,nadph +val_WT_idx011581,val,CC1(C)S[C@@H]2[C@H](N=C(O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O,MTDSSLLRGCVRLVKIISLVACASTIVEAQAGPPDITKHVEVRRTAYGVPHIRADNMEAAGYGLGYVQIEDYGARVAMGLLHARGEMGRWFGPDSIEGDFSARLNYETAVQGYPTLDSDTRAIYDGFAEGVNRYIELHPEEFPGGFTPRFTGYDVLAHEVSDASARQAARFLGRIDPAARRRRAADENVAIIAPIAGGQDPPDVGSNAWAFAPSRTKSGHSILLRNPHLNWNSGYYEAQLTVPGVMDFYGDFRVGSPFGVVGGFNRDLGWSTTNNAPLLSQIYSLDVDSTQTDHYLLDGASIPLQRQLTSVEFRNGNGLSSETRETWRTTLGPVIYRGNGKVYVLKAAGDGDVRGGEQFLRMMRSHSLAEWKDAMRMRARITSNFTYADRAGNILYVWNASIPKLPLPSGGDTAAVPITRTSEAWTSFVPFDSLPQLLNPKGGYVENSNDPPYFTNLQQPLDRSKYPAYFPELRLGLRQQLALDLINNERKLNLQDVLALKQSYRMLLADRVRDDLVKEVRASNPSPDVAKAIDMIARWDKTVAPASRGGVLFEMWWRKYIDHTRPDTMYAVQWTAKAPASTPTGIRFPDRSVDAFKWAVDETTRRFGAPDVAWGDVHRVRVGKVDVPVGGCNGDIGCFRVLWYKDDPDGKREATGGDGWILAVQFDNEPQAYSILAYGESSREDSPHHSDQAAMFARGEMKRVYWMDKDVDAQTVERYRPGEKR,val_WT_idx011581,l-asparagine +val_WT_idx001935,val,CC(C)=CCNc1nc[nH]c2ncnc1-2,MAVVYYLLLAGLIACSHALAAGTPALGDDRGRPWPASLAALALDGKLRTDSNATAAASTDFGNITSALPAAVLYPSSTGDLVALLSAANSTPGWPYTIAFRGRGHSLMGQAFAPGGVVVNMASLGDAAAPPRINVSADGRYVDAGGEQVWIDVLRASLARGVAPRSWNDYLYLTVGGTLSNAGISGQAFRHGPQISNVLEMDVITGHGEMVTCSKQLNADLFDAVLGGLGQFGVITRARIAVEPAPARARWVRFVYTDFAAFSADQERLTAPRPGGGGASFGPMSYVEGSVFVNQSLATDLANTGFFTDADVARIVALAGERNATTVYSIEATLNYDNATAAAAAVDQELASVLGTLSYVEGFAFQRDVAYAAFLDRVHGEEVALNKLGLWRVPHPWLNMFVPRSRIADFDRGVFKGILQGTDIVGPLIVYPLNKSMWDDGMSAATPSEDVFYAVSLLFSSVAPNDLARLQEQNRRILRFCDLAGIQYKTYLARHTDRSDWVRHFGAAKWNRFVEMKNKYDPKRLLSPGQDIFN,val_WT_idx001935,nadp+ +val_MD_idx009156,val,CC(=O)[O-],MQFEPLFNPKSVAVIGASDRKESVGYAVMNNMIKGGYKGNLYPVGRKPELFGKKCYAKIGQIEEKVDLAVIAIPAKFVPGVCIECGEAGVKGLIIITAGFAEAGEEGKKMCIEIQATCQKYNMRMIGPNCLGIINPRDGVNASFASVMPEAGGVAFISQSGALCTAILDWAANQHVGFSYFVSIGSSIDTDYADLFEFFAKDPKVTSILMYIESIKDAKKFVLRAREFAADKPIILLKAGKSSEGAAAAMSHTGSLAGNDAVYDAVFDRCGCIRVDSICDLWDCAHVLATQNIPQNNRLCIITNAGGPGVISTDRLVSVHGHLAKLSESTMNELNAFLSPFWSHSNPVDVLGDATAGVYQKTLDIVIKDPQIDGVVVVLTPQAMTDPVAVAKSLVEHGPYQKPVLASWMGQSEVEAGVKILEEGKIPNFETPERAVTAFGYIMRHPDIAAKLKEIPKYLDVQVDYEGAKKLIADVVADGRTTFTEYEGKMMFSKYGIPIKGMAKASTEDEAVAEAMKIGTPVVMKILSPDIMRKTDVGGVKVKLTTEEEIRKAYRDIMTSVKEKKPEARIHGVLLEKMVGFKYECIIGCKKDPLFGPVIVFGMGGVTVELYKDTNIALPPIGLQEADRLIDGTKISKLLRGYRGMPACDVEGLKKILVQFSKMIMDFPEISEVDINPLAVSYEEFLVLDAKIVLDKNMIGKEVPKYSHLVIQP,val_MD_idx009156,"alpha-d-mannose 1,6-bisphosphate" +val_WT_idx008834,val,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O)c2[nH]1,MASVLVASNRGPVSYVRGEDGELDARRGGGGLVSGLSAVSSQDSLWVCAALGEGDREAVRRGIGEPGVRMLDIAPDVYADAYNGIANSVLWFLHHHLYDIPREPVFDAAFRHRWEAYRAYNRAFAEALAAAADEGAAVLVQDYHLALVPGQLRELRPDLRIGHFTHTPWASPEYFRMLPADIGDELLRGMLGADELGFHTSAWASAFLSCAGGEQPRTRVRVHPLGVDAEELRALAHRPQVDERLARLREEVGDRKTIVRVDRTELSKNILRGLLAYRELLTVHPEWRDRVVHLASAYPSRQDLAAYRAYTASVTELAAEINAEFGTADWQPVLVSVEDDFTRSLAAYRLADVALVNPVRDGMNLVAKEIPVVSDAGCALVLSTGAGAYEELKEDALTVHPYDVSETAEALHTALTMPPPERADRTKRLASAATALPPQRWFLNQLEGLSDA,val_WT_idx008834,aminoethoxyvinylglycine +val_MD_idx005147,val,CCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MVTFLEKISERAKKLNKTIALPETEDIRTLQAAAKILERGIADIVLVGNEADIKALAGDLDLSKAKIVDPKTYEKKDEYINAFYELKKHKGITLENAAEIMSDYVYFAVMMAKLGEVDGVVSGAAHSSSDTLRPAVQIVKTAKGAALASAFFIISVPDCEYGSDGTFLFADSGMVEMPSVEDVANIAVISAKTFELLVQDVPKVAMLSYSTKGSAKSKLTEATIASTKLAQELAPDIAIDGELQVDAAIVPKVAASKAPGSPVAGKANVFIFPDLNCGNIAYKIAQRLAKAEAYGPITQGLAKPINDLSRGCSDEDIVGAVAITCVQAAAQDK,val_MD_idx005147,udp-d-galactose +val_WT_idx012712,val,CC(C)C(=O)C(=O)O,MAPVTIEKFVNQEERHLVSNRSATIPFGEYIFKRLLSIDTKSVFGVPGDFNLSLLEYLYSPSVESAGLRWVGTCNELNAAYAADGYSRYSNKIGCLITTYGVGELSALNGIAGSFAENVKVLHIVGVAKSIDSRSSNFSDRNLHHLVPQLHDSNFKGPNHKVYHDMVKDRVACSVAYLEDIETACDQVDNVIRDIYKYSKPGYIFVPADFADMSVTCDNLVNVPRISQQDCIVYPSENQLSDIINKITSWIYSSKTPAILGDVLTDRYGVSNFLNKLICKTGIWNFSTVMGKSVIDESNPTYMGQYNGKEGLKQVYEHFELCDLVLHFGVDINEINNGHYTFTYKPNAKIIQFHPNYIRLVDTRQGNEQMFKGINFAPILKELYKRIDVSKLSLQYDSNVTQYTNETMRLEDPTNGQSSIITQVHLQKTMPKFLNPGDVVVCETGSFQFSVRDFAFPSQLKYISQGFFLSIGMALPAALGVGIAMQDHSNAHINGGNVKEDYKPRLILFEGDGAAQMTIQELSTILKCNIPLEVIIWNNNGYTIERAIMGPTRSYNDVMSWKWTKLFEAFGDFDGKYTNSTLIQCPSKLALKLEELKNSNKRSGIELLEVKLGELDFPEQLKCMVEAAALKRNKK,val_WT_idx012712,d-valine +val_WT_idx006679,val,Cn1cnc2c(O)nc(O)nc21,MPAITVKPLTPPAGSAIDFGAVITDVDLEHLTDGDFSTIRSALYTHLVVVLKNQHQLTPKAQYELTRRFDPSATQYGHGKTLDAKRSILHPDLKTIPHQPQVQVIGHGFIDSYEGLENITLKHPHHRTFHRDPIPQEDDYDSTRFYRWHIDAALYGLNPPIVTTLLAVKVPGGRRQTVRYDDGSGETMDVPLGTTAFASGERMFELLSEEDKEFALSSRVEYAPHPYIWMSPARSLPTGLGLHSDDLELPLSELPPIDESAIQILPMVWKNPATGKPALQIHPSAVRKIHCGDGTVIDDLKKVREIAYKLQRPAISPQYVYAHDWEEGDLVLFHNRGVLHSVVGAFGEGEVRLFRQCNLAAGEGVVPYRE,val_WT_idx006679,4-nitrophenyl phosphate +val_WT_idx007082,val,O=C[C@H](O)COP(=O)(O)O,MSKPKVGINGFGRIGRLVLRAAVERGTVEVVAVNDPFIDLNYMVYMFKYDSTHGTFKGDVSVHDKKLCINGMRISVYNERSPETIPWDKDSAEYVVESTGVFTTMEKAQAHLKNNRAKKVIISAPSPDAPMFVVGVNHDKYDKCMNVVSNASCTTNCLSPLAKVLHENFGIEEGLMTTIHSYTATQRVVDGPSVKLWRDGRGAAQNIIPASTGAAKAVGKVIPDLNGKLTGMAFRVPTPDVSVVDLTCKLSRPTTYDQIKAALKAAAEGPMKGILEYTEDQVVSMDFRGCSASSIFDAGAGLALNDTFVKIVAWYDNEYGYSCRVIDLINHMHTIDHL,val_WT_idx007082,leukotriene a4 +val_WT_idx003546,val,CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O,MQRRHFLQKTLLALPIIFSGNLLTGCKTNLSDDYLPDDKITNNPNLLQNKLKEILPIWENKFNAKIGMTIIADNGELSSHRGNEYFPVNSTIKAFIASHILLLVDKEKLDLNEKIIIKESDLIEYSPVCKKYFDENKPISISELCEATITLSDNGSANILLDKIGGLTAFNQFLKEIGADMVLANNEPLLNRSHYGETSDTAKPIPYTKSLKALIVGNILSNQSKEQLITWLINDKVADNLLRKYLPKNWRIGDKTGTGSESKNIIAVIWNENNKPYFISLFITQPHDGKSLDFKNQKDEIMAQIGKEIYPFL,val_WT_idx003546,hydroxyacetone +val_WT_idx009108,val,O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1,MEDRVTLLDFWPSPWATRVKVALAEKGIEYESREQNLIDKSPLLLEMNPVHKTIPVLIHNGKPICESHNIVQYIDEVWKDKSPLLPSDPYQRSQARFWADYIDKKIYNNAKKLWKEKGEEQEEVKREFIEGLKTLEGELGDKLYFGGESFGFVDVVLVPVTSWFYSLEICGKFSIEAECPRFTAWIKRCMEKESVSSSLPDPHKVYDYVLLLKKKMGIE,val_WT_idx009108,zymosterol +val_WT_idx001915,val,O=C(O)C1=NCCCC1,MKIISAEQVHQNLNFEELIPLLKQSFSRPFSMPQRQVYSLAPEQSENHDAFALLPSWNEEVIGNKAFTYFPDNAKKHDLPGLFSKIMLFKRQTGEPLALVDGTSVTYWRTAAISALASQLLSRKNSQHLMLFGTGNLASYLVKAHLTVRDIKQVTLWGRNAKKVSKLIADFSILYPAVTFKTSVDVNAEVASADIICCATGAKTPLFDGNSVSAGCHIDCLGNHMTDARECDTTTILRARVFVDSLTNTLNEAGELLIPMAEDAFNKDEIVGELADMCKTPSMLRQSSDEITLFKSVGTAISDLVAAHSVVEKLAD,val_WT_idx001915,acetoin +val_WT_idx001877,val,N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2,MVGSLNCIVAVSQNMGIGKNGDLPWPPLRNEFRYFQRMTTTSSVEGKQNLVIMGKKTWFSIPEKNRPLKGRINLVLSRELKEPPQGAHFLSRSLDDALKLTEQPELANKVDMVWIVGGSSVYKEAMNHPGHLKLFVTRIMQDFESDTFFPEIDLEKYKLLPEYPGVLSDVQEEKGIKYKFEVYEKND,val_WT_idx001877,fumarate +val_WT_idx000166,val,CC(=O)C(C)=O,MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVALLQPFLEVTKEACDTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT,val_WT_idx000166,nad+ +val_MD_idx002480,val,CCCCCO,MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPLQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNNSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP,val_MD_idx002480,phenazine ethosulfate +val_WT_idx013761,val,O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(O)cc1O,MADFKFEPMRSLIYVDCVSEDYRPKLQRWIYKVHIPDSISQFEPYVTKYAFYPSFPIPPQGDRFGYARMQLTEHHWLVSDLDPRLEIKAIAETFPMDVLVWQGQIPAAAHTDAQIDSDGDAGNAARKSNNAEGNPFIFAFLPMWWEKDLKGKGRTIEDGANYRFNMTIGFPEGVDKAEGEKWLFEKVVPILQAAPECTRVLASAVKKDINGCVMDWVLEIWFENQSGWYKVMVDDMKALEKPSWAQQDAFPFLKPYHNVCSAAVADYTPSNNLANYRGYITMR,val_WT_idx013761,kaempferol 3-o-beta-d-galactoside +val_WT_idx009434,val,CCC(=O)C(=O)O,MALLHSSRILSGMAAAFHPGLAAAASARASSWWTHVEMGPPDPILGVTEAFKRDTNSKKMNLGVGAYRDDNGKPYVLPSVRKAEAQIAAKNLDKEYLPIGGLAEFCKASAELALGENNEVLKSGRFVTVQTISGTGALRVGASFLQRFFKFSRDVFLPKPSWGNHTPIFRDAGMQLQGYRYYDPKTCGFDFSGALEDISKIPEQSVLLLHACAHNPTGVDPRPEQWKEIASVVKKKNLFAFFDMAYQGFASGDGDKDAWAVRHFIEQGINVCLCQSYAKNMGLYGERVGAFTVVCKDAEEAKRVESQLKILIRPLYSNPPLNGARIAATILTSPDLRKQWLQEVKGMADRIISMRTQLVSNLKKEGSSHNWQHITDQIGMFCFTGLKPEQVERLTKEFSVYMTKDGRISVAGVTSGNVGYLAHAIHQVTK,val_WT_idx009434,atp +val_WT_idx010209,val,CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O,MWEAIISFFLTSVLSVFAKKTEFLDRPDSRKSHGRAVPPVGGVSIFLTLLIFERDNPFFLFSIPLFLLGLLDDLFDLSYRIKLAVTALVAVWFSTAVTIEVSIFGARIHPVFFVIWFVGMVNAFNVVDGLDGLLSGISLFSSLMIGERSLAFSIIGFLPWNLPDAKVFLGNSGSFLLGAYLSTASVVFFEGDLGYATLFLGFPFYEIVFSFVRRLVVKKNPFSPDEKHTHHVFSRKIGKWKTLLILVSFSLMFNLLGLSQKFYFIFLYVVLCCVLLFTYCVLQRGNGNLKL,val_WT_idx010209,nadp+ +val_MD_idx004501,val,NCC(=O)O,MCKKYDVAIIGGGVIGSSVAHFLAERGHKVAIVEKQSIASEASKAAAGLLGVQAEWDAYDPLFELARESRAIFPQLAAVLREKTGVDIGYEEKGIYRIAQNEDEKERILHIMDWQQKTGEDSYFLTGDHVREKEPYLSESIIGAVYYPKDGHVIAPELTKAFAHSAAISGADIYEQTEVFDIRIENNKVTGVITSEGIVTCEKVVIAGGSWSTKLLSYFHRDWGTYPVKGEVVAVRSRKQLLKAPIFQERFYITPKRGGRYVIGATMKPHTFNKTVQPESITSILERAYTILPALKEAEWESTWAGLRPQSNHEAPYMGEHEEIKGLYTCTGHYRRGILLSPISGQYMADLIEGKQENHLLDSLLSRRV,val_MD_idx004501,nadph +val_MD_idx001968,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)C=O)[C@@H](O)[C@H]1O,MGRVYYGGVERTYLYRGRILNLALEGRQEIVEHKPAVAVIALREGRMLFVRQMRPAVGLAPLEIPAGLIEPGEDPLEAARRELAEETGLSGDLTYLFSYFVSPGFTDEKTHVFLAENLKEVEAHPDEDEAIEVVWMRPEEALERHQRGEVEFSATGLVGVLYYHAFLRGR,val_MD_idx001968,nadp+ +val_MD_idx007998,val,O=C(O)C(C(=O)O)c1ccccc1,MQQASTPTIGMIVVGAAGLVPADGARLYPDLPFIASGLGLGSVTPEGYDAVIESVVDHARRLQKQGAAVVSLMGTSLSFYRGAAFNAALTVAMREATGLPCTTMSTAVLNGLRALGVRRVALATAYIDDVNERLAAFLAEESLVPTGCRSLGITGVEAMARVDTATLVDLCVRAFEAAPDSDGILLSCGGLLTLDAIPEVERRLGVPVVSSSPAGFWDAVRLAGGGAKARPGYGRLFDES,val_MD_idx007998,dutp +val_WT_idx012256,val,CCCCCCC#N,MSGSEEMSKALNATTPGFPDIPSTIVRATIVQASTVYNDTPKTIEKAEKFIAEAASDGAQLVVFPEAFIAGYPRGYRFGIGVGVHNEAGRDCFRRYHASAIVVPGPEVDKLAEIARKYKVYLVMGAMEKDGYTLYCTALFFSSEGRFLGKHRKVMPTSLERCIWGFGDGSTIPVYDTPLGKLGAAICWENRMPLYRTSLYGKGIELYCAPTADGSKEWQSSMMHIAIEGGCFVLSACQFCLRKDFPDHADYLFTDWYPDQHQEAIVSQGGSVIISPLGKILAGPNFESEGLITADLDLGDVARAKLYFDVVGHYSRPEIFNLTVNETPKKPVTFVSKSVKAEDDSEPQDK,val_WT_idx012256,2-oxobutyrate +val_MD_idx004092,val,O=C[C@H](O)CO,MSVPVQHPMYIDGQFVTWRGDAWIDVVNPATEAVISRIPDGQAEDARKAIDAAERAQPEWEALPAIERASWLRKISAGIRERASEISALIVEEGGKIQQLAEVEVAFTADYIDYMAEWARRYEGEIIQSDRPGENILLFKRALGVTTGILPWNFPFFLIARKMAPALLTGNTIVIKPSEFTPNNAIAFAKIVDEIGLPRGVFNLVLGRGETVGQELAGNPKVAMVSMTGSVSAGEKIMATAAKNITKVCLELGGKAPAIVMDDADLELAVKAIVDSRVINSGQVCHCAERVYVQKGIYDQFVNRLGEAMQAVQFGNPAERNDIAMGPLINAAALERVEQKVARAVEEGARVAFGGKAVEGKGYYYPPTLLLDVRQEMSIMHEETFGPVLPVVAFDTLEDAISMANDSDYGLTSSIYTQNLNVAMKAIKGLKFGETYINRENFEAMQGFHAGWRKSGIGGADGKHGLHEYLQTQVVYLQS,val_MD_idx004092,pyruvate +val_WT_idx002535,val,CCC(=O)C(=O)O,MNYARFITAASAARNPSPIRTMTDILSRGPKSMISLAGGLPNPNMFPFKTAVITVENGKTIQFGEEMMKRALQYSPSAGIPELLSWLKQLQIKLHNPPTIHYPPSQGQMDLCVTSGSQQGLCKVFEMIINPGDNVLLDEPAYSGTLQSLHPLGCNIINVASDESGIVPDSLRDILSRWKPEDAKNPQKNTPKFLYTVPNGNNPTGNSLTSERKKEIYELARKYDFLIIEDDPYYFLQFNKFRVPTFLSMDVDGRVIRADSFSKIISSGLRIGFLTGPKPLIERVILHIQVSTLHPSTFNQLMISQLLHEWGEEGFMAHVDRVIDFYSNQKDAILAAADKWLTGLAEWHVPAAGMFLWIKVKGINDVKELIEEKAVKMGVLMLPGNAFYVDSSAPSPYLRASFSSASPEQMDVAFQVLAQLIKESL,val_WT_idx002535,beta-d-glucose +val_WT_idx013885,val,COc1cc(/C=C/C(=O)O)ccc1O,MEANKDQVKEFIFRSKLPDIYIANHLPLHTYCFEKLSQFKDNPCLINGPTGDIYTYADVELTSRKVASGLYKFGLQQGDVILLLLQNSPEFVFAFLGASFIGAISSTANPFYTSAEIAKQATASKAKLIITQAAFAEKVQQFAQENDHVKIMTIDSLTDNCLHFSELTSSDENEIPAVKIKPDDVVALPYSSGTTGLPKGVMLTHKGLVTSVAQQVDGENPNLYFHERDVILCVLPLFHIYSLNSVFLCGLRAGSAILLMQKFETVALMDLVQKYKVTIAPLVPPIFLAIAKSPVVDQYDLSSIRTVLSGAAPMGKELEDTVRAKLPNAKLGQGYGMTEAGPVIAMCLAFAKEPFEIKSGACGTVVRNAEMKIVDPETGDSQPRNKAGEICIRGSQIMKGYLNDPEATERTIDKDGWLHTGDIGYIDEDELFIVDRLKELIKYKGFQVAPAELESMLIAHPSISDAAVVPMKDEAAGEVPVAFVVRSNGSKITEDEIKQYISKQVIFYKRIGRVFFTEAIPKAPSGKILRKDLRAMVSAGDIPHQIPNMTYMQNQH,val_WT_idx013885,mogrol +val_WT_idx005031,val,COc1cc(/C=C/C=O)ccc1O,MGSLETERKIVGWAATDSTGHLAPYTYSLRDTGPEDVFIKVISCGICHTDIHQIKNDLGMSHYPMVPGHEVVGEVVEVGSDVTKFKAGDVVGVGVIVGSCKNCHPCKSELEQYCNKKIWSYNDVYTDGKPTQGGFAESMVVDQKFVVRIPDGMSPEQAAPLLCAGLTVYSPLKHFGLKQSGLRGGILGLGGVGHMGVKVAKAMGHHVTVISSSDKKREEAMEHLGADEYLVSSDVESMQKAADQLDYIIDTVPVVHPLEPYLSLLKLDGKLILMGVINTPLQFVSPMVMLGRKSITGSFIGSMKETEEMLEFCKEKGLASMIEVIKMDYINTAFERLEKNDVRYRFVVDVAGSKLIP,val_WT_idx005031,malonyl-coa +val_MD_idx004646,val,O=C(O)[C@@H]1CCC=N1,MSVGFIGAGQLAYALARGFTAAGILSAHKIIASSPEMNLPTVSALRKMGVNLTRSNKETVKHSDVLFLAVKPHIIPFILDEIGADVQARHIVVSCAAGVTISSVEKKLMAFQPAPKVICCMTNTPVVVQEGATVYATGTHALVEDGQLLEQLMSSVGFCTEVEEDLIDAVTGLSGSGPAYAFMALDALADGGVKMGLPRRLAIQLGAQALLGAAKMLLDSEQHPCQLKDNVCSPGGATIHALHFLESGGFRSLLINAVEASCIRTRELQSMADQEKISPAALKKTLLDRVKLESPTVSTLTPSSPGKLLTRSLALGGKKD,val_MD_idx004646,nitrite +val_WT_idx003852,val,[Mg+2],MRIDAIDXA,val_WT_idx003852,2-methylpropanal +val_MD_idx007691,val,O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1,MDSSASVVFMRFAPPGEETALPPRRATPGSVAYDLFPSEEMDIEPMGLAKISTGYGIDKFPDGCYGQIVSRSGMTWKNNTSVPTGTIDVDYRGELKVILRNHSAEKSVPIRKGTSIAQLIFLRYCDVEEEQIVYINETTGERTIIDSSSKKDNKNQARSVRGTGGFGSTGNPNFTETTVSRNQQEENKKEELEEGEIVEMEGFIDIPFLEGFENILAEQSNETGVTYPNTNQDVEEKDTKNIDVVRELEAEFSSGIGSGSMDSSDSSDSSSSSSDSSDSSDSSDSESSDDSEGGDNKVRRIRRHQYHRRQLSYSDDVNGGGRNSEKMEMDRVTHIKTEHIKREDEPRYEERERYIHPRRMQVPKDYYCEQYEHYDAPAAAHHHRHHQHRHQHQRHFNQPRSNNSSDVTAYVNENSPTRPCRDRNSRFSERPNNGGYNRINSRYTTFDPYRYGARRGRGGVY,val_MD_idx007691,penicillin g +val_MD_idx000820,val,CN[C@H](CC(=O)O)C(=O)O,MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTRDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL,val_MD_idx000820,sepiapterin +val_WT_idx012034,val,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)Cc3cccs3)[C@H]2SC1,MKFKMKGLFCVILSSLAFSGCVYDSKLQRPVISERETEIPLLFDQAQTQAVFVTYDGIHLKSYGNDLSRAKTEYIPASTFKMLNALIGLQNAKATNTEVFHWNGEKRAFSAWEKDMTLAEAMQASAVPVYQELARRIGLELMREEVKRVGFGNAEIGQQVDNFWLVGPLKISPEQEVQFAYQLAMKQLPFDSNVQQQVKDMLYIERRGDSKLYAKSGWGMDVEPQVGWYTGWVEQPNGKVTAFALNMNMQAGDDPTERKQLTLSILDKLGLFFYLR,val_WT_idx012034,d-glyceraldehyde 3-phosphate +val_MD_idx001950,val,CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MNCKNMDTSYEIINYLTKDELDIDLSCMDKKERYKIWKRLPKCELHCHLDVCFSVDFFLNVIRKYNIQPNMSDEEIIDYYLFSKPGKSLDEFVEKALRLTDIYIDYTVVEDLAKHAVFNKYKEGVVLMEFRYSPSFMSFKHNLDKDLIHEAIVKGLNEAVALLEYKIQVGLLCTGMGGLSHERMKEAAEFCIKHKKDFVGYDHAGHEVDLKPFKDIFDNIREEGISLSVHAGEDVSIPNLNSLYTAINLLHVKRIGHGIRVSESQELIDLVKEKDILLEVCPISNVLLNNVKSMDTHPIRMLYDAGVKVSVNSDDPGMFLTNITDNYEELYTHLNFTLADFMKMNLWAVQKSFVDPDIKNKIISKYF,val_MD_idx001950,nadp+ +val_WT_idx006276,val,O=C1C=CC(=Nc2cc(Cl)c(O)c(Cl)c2)C=C1,MARFNARLFSIAILGFQVARSAITYQHPDDLPGDVDYDFIVAGGGTAGLVVASRLGENSKWNVLVIEAGPSNKDVFATRVPGLAETLPTSHIDWNYTTVPQQALGGRSLNYSRAMILGGCSTHNGMVYTRGSKDDWNKWADVTGNRDLSWDSILPIMKKVEKFSEDFSDQSVEGHIDPSVHGNDGKLSVVASYTNVSFNDLLLETTKELVDEFPFKLDMNDGNPVGLTWNQYTIDHNAERSSSATAYLESTGDNVHVLLNTRVTRIVPTGKTNFRTVEFAVDAGGPRKQLTAKKEVILSGGFIASPQILMNSGIGDQEALKAVGVDTLVNNPSVGKNVSDQAATLVLFDTTLPNTDFDVDAAIVEWNNSHAGPLATGAPLNHLIWVRLSDDKLSGSDPSSGKDSPHIEFQFSKISHRIPPANVPNQVALPSQDSIGVVIQFSVVNLNSISRGSVSLNDNNPFSHPLIDLNMLGEEQDIAILREGVHSARRMLSSEAFKPFVNGSVHPPANITSDEDLDAFLHTTTKSYLHGVGTLSMSPQNASWGVVDPDFRVKGTTGLRVVDASVIPSVPAGHTQTPVYAFAEYASIVIAKSYN,val_WT_idx006276,alpha-d-galactose 1-phosphate +val_MD_idx004810,val,Oc1nc(O)c2nc(O)[nH]c2n1,MAHYHNDYKKNDEVEFVRTGYGKDMVKVLHIQRDGKYHSIKEVATSVQLTLSSKKDYVYGDNSDIIPTDTIKNTVHVLAKFKGIKSIETFAMNICEHFLSSFNHVIRAQVYVEEVPWKRFEKNGVKHVHAFIHNPTGTHFCEVEQMRSGPPVIHSGIKDLKVLKTTQSGFEGFIKDQFTTLPEVKDRCFATKVYCKWRYHQGRDVDFEATWDTVRDIVLEKFAGPYDKGEYSPSVQKTLYDIQVHSLSRVPEMEDMEISLPNIHYFNIDMSKMGLINKEEVLLPLDNPYGRITGTVKRKLASKL,val_MD_idx004810,2-mercaptoethanol +val_MD_idx004383,val,CCSCC[C@H](N)C(=O)O,MRDVFEMMDRYGHEQVIFCRHPQTGLKAIIALHNTTAGPALGGCRMIPYASTDEALEDVLRLSKGMTYKCSLADVDFGGGKMVIIGDPKKDKSPELFRVIGRFVGGLNGRFYTGTDMGTNPEDMSIIYQESKSFAGLPKSYGGKGDTSIPTALGVFHGMRATARFLWGTDQLKGRVVAIQGVGKVGERLLQLLVEVGAYCKIADIDSVRCEQLKEKYGDKVQLVDVNRIHKESCDIFSPCAKGGVVNDDTIDEFRCLAIVGSANNQLVEDRHGALLQKRSICYAPDYLVNAGGLIQVADELEGFHEERVLAKTEAIYDMVLDIFHRAKNENITTCEAADRIVMERLKKLTDIRRILLEDPRNSARR,val_MD_idx004383,l-tyrosine +val_MD_idx004999,val,N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1O,MDKRFAVVLAAGQGTRMKSKLYKVLHPVCGKPMVEHVVDEALKLSLSKLVTIVGHGAEEVKKQLGDKSEYRVQAKQLGTAHAVKQAQPFLADEKGVTIVICGDTPLLTAETMEQMLKEHTQREAKRTILTAVAEDPTGYGRIIRSENGAVQKIVEHKDASEEERLVTEINTGTYCFDNEALFRAIDQVSNDNAQGEYYLPDVIEILKNEGETVAAYQTGNFQETLGVNDRVALSQAEQFMKERINKRHMQNGVTLIDPMNTYISPDAVIGSDTVIYPGTVIKGEVQIGEDTIIGPHTEIMNSAIGSRTVIKQSVVNHSKVGNDVNIGPFAHIRPDSVIGNEVKIGNFVEIKKTQFGDRSKASHLSYVGDAEVGTDVNLGAGSITVNYDGKNKYLTKIEDGAFIGSNSNLVAPVTVGEGAYVAAGSTVTEDVPGKALAIARARQVNKDDYVKNIHKK,val_MD_idx004999,malonyl-coa +val_MD_idx006077,val,O=C(CO)CO,MTSKKLVNSVAGCADDALAGLVACNPNLQLLQGHRVALRSDLDSLKGRVALLSGGGSGHEPAHAGFIGKGMLTGVIAGAVFTSPAVGSILAAIRAVAQAGTVGTLLIVKNYTGDRLNFGLAREQARAEGIPVEMVVIGDDSAFTVLKKAGRRGLCGTVLIHKVAGALAEAGVGLEEIAKQVNVVAKAMGTLGVSLSSCSVPGSKPTFELSADEVELGLGIHGEAGVRRIKMATADEIVKLMLDHMTNTTNASHVPVQPGSSVVMMVNNLGGLSFLELGIIADATVRSLEGRGVKIARALVGTFMSALEMPGISLTLLLVDEPLLKLIDAETTAAAWPNVAAVSITGRKRSRVAPAEPQEAPDSTAAGGSASKRMALVLERVCSTLLGLEEHLNALDRAAGDGDAGTTHSRAARAIQEWLKEGPPPASPAQLLSKLSVLLLEKMGGSSGALYGLFLTAAAQPLKAKTSLPAWSAAMDAGLEAMQKYGKAAPGDRTMLDSLWAAGQELQAWKSPGADLLQVLTKAVKSAEAAAEATKNMEAGAGRASYISSARLEQPDPGAVAAAAILRAILEVLQS,val_MD_idx006077,atp +val_WT_idx011709,val,N=C(O)[C@@H]1CCCN1,MGIKLPTLEDLREISKQFNLDLEDEELKSFLQLLKLQLESYERLDSLPDYTPRVKYQRTLGRPPMKEENPYGALVWITSIKGKEEGKLKGKRICIKDNVMIAGIPMLNGSKMLEGFVPHMDATVVSRILDEAGEIVAKTTCEDLCFSGGSHTSYPWPVLNPRNPEYMAGGSSSGSAVAVASGYCDMAVGGDQGGSIRIPSSWVGIYGLKPTHGLVPYTGAFSIEPTLDHLGPMANTVKDVALLLEVIAGRDELDSRQPDSLPPPPVKPYSKLIDGDVKDMKVGIVKEGFNWSNSEKDVDELVLDSAKKLEDYGIKVEDTSIPLHRMGLDIWTPIAIEGATATMILGSGVGWGRKGLFETQIADFFGNSLKSRARDLPNTVKGVLMLGYLMIKMYNNRYYAKARNLSIVLKEAYDSALRKYDALIMPTTPMKAMRYKSEPGFDEYFIMALGMINNTAPFDVTGHPAMNIPVGYSNGLPVGLMIIGRHFEEDKVLKLANVFERIKK,val_WT_idx011709,nadh +val_WT_idx013105,val,CC(C)=CCC/C(C)=C/COP(=O)(O)OP(=O)(O)O,MSIISMHVGILNRPAAYNHLRNLDRRASKPRHVSSTAAATRLRVSCATQLEIKSVDETRRSGNYNPTAWDFNYIQSLDNQYKKERYSTRHAELTVQVKKLLEEEMEAVQKLELIEDLKNLGISYPFKDNIQQILNQIYNEHKCCHNSEVEEKDLYFTALRFRLLRQQGFEVSQEVFDHFKNEKGTDFKPNLADDTKGLLQLYEASFLLREAEDTLELARQFSTKLLQKKVDENGDDKIEDNLLLWIRRSLELPLHWRVQRLEARGFLDAYVRRPDMNPIVFELAKLDFNITQATQQEELKDLSRWWNSTGLAEKLPFARDRVVESYFWAMGTFEPHQYGYQRELVAKIIALATVVDDVYDVYGTLEELELFTDAIRRWDRESIDQLPYYMQLCFLTVNNFVFELAHDVLKDKSFNCLPHLQRSWLDLAEAYLVEAKWYHSRYTPSLEEYLNIARVSVTCPTIVSQMYFALPIPIEKPVIEIMYKYHDILYLSGMLLRLPDDLGTASFELKRGDVQKAVQCYMKERNVPENEAREHVKFLIREASKQINTAMATDCPFTEDFAVAAANLGRVANFVYVDGDGFGVQHSKIYEQIGTLMFEPYP,val_WT_idx013105,salicylate +val_WT_idx003009,val,CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MIRRCFQVAARLGHHRGLLEAPRILPRLNPASAFGSSTDSMFSRFLPEKTDLKDYALPNASWCSDMLSLYQEFLEKTKSSGWIKLPSFKSNRDHIRGLKLPSGLAVSSDKGDCRIFTRCIQVEGQGFEYVIFFQPTQKKSVCLFQPGSYLEGPPGFAHGGSLAAMMDETFSKTAFLAGEGLFTLSLNIRFKNLIPVDSLVVMDVELDKIEDQKLYMSCIAHSRDQQTVYAKSSGVFLQLQLEEESPQ,val_WT_idx003009,reactive blue 5 +val_WT_idx007875,val,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MSVYDKHQALSGLTLGKPTPYHDRYDAALLQPVPRSLNRDPLGIHPDSLPFHGADIWTLYELSWLNNRGVPQVAVGEMHLNAESLNLIESKSFKLYLNSFNQTTFDSWESVRATLANDLAHCAQGDVSITLFKLSELEGQPLAGFTGECIDDQDIQIDSYDFNADYLATNEQDAPVVEETLVSHLLKSNCLITHQPDWGSVQIHYRGKRINREALLRYIISFRHHNEFHEQCVERIFNDIMRYYQPEKLSVYARYTRRGGLDINPWRSNTAFNAPNGRLPRQ,val_WT_idx007875,l-arginine +val_WT_idx012797,val,N=c1nc(O)c2c([nH]1)NCC([C@H](O)[C@@H](O)CO)=N2,MADRIELRGLTVHGRHGVYDHERVAGQRFVIDVTVWIDLAEAANSDDLADTYDYVRLASRAAEIVAGPPRKLIETVGAEIADHVMDDQRVHAVEVAVHKPQAPIPQTFDDVAVVIRRSRRGGRGWVVPAGGAV,val_WT_idx012797,sarcosine +val_WT_idx013369,val,C[C@@H](N)C(=O)O,MLKRASFVEVDTASLRHNFSAVKSIVPKDAHIMAVVKANAYGAGAIKASEIFLQEGANYLGVAALDEALELRSHFPKTPILILGYSPNANASMLVDNDLSAMVFSLEQAEVFSQMALKSQKRLKVHLKIDTGMHRLGLEPNFKSIEIIKKIRALKGLEVEGIFTHLSNADAKIKTHAKNQMKAFNAFLEQLLDQKIEFQYRHAYNSAGILSLCNGNENRLLNLYRPGIMLYGFYPSNEMKESCPTILKNVISLKAQIVQIRSVKKGEFIGYGEHFYTNEETLVGVLALGYADGLARALGNRIQVAINNQLAPLIGKVCMDQCFVKLNDIQAKEGDEVILFGDKSAKANDASEIAALLNTIPYETISTLSKRLERVYI,val_WT_idx013369,sinapoyl-coa +val_MD_idx000168,val,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MNRWGLIGASTIGREWVIGAIRATGGEVVSMMSTSAERGAAYATENGIGKSVTSVEELVGDPDVDAVYVSTTNELHREQTLAAIRAGKHVLCEKPLAMTLEDAREMVVAAREAGVVLGTNHHLRNAAAHRAMRDAIAEGRIGRPIAARVFHAVYLPPHLQGWRLERPEAGGGVILDITVHDADTLRFVLNDDPAEAVAISHSAGMGKEGVEDGVMGGVRFQSGVIAQFHDAFTTKFAETGFEVHGTEGSLIGRNVMTQKPVGTVTLRNAEGESQLPLDPANLYETALAAFHSAIEGHGQPSATGEDGVWSLATGLAVVKAAATGQAAEIETGL,val_MD_idx000168,nad+ +val_WT_idx006436,val,Nc1c(S(=O)(=O)[O-])cc(Nc2cccc(S(=O)(=O)CCOS(=O)(=O)[O-])c2)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+],MFKSQTAILPEAGPFALYTLLKVRQNHAHVLQALKALPALVEEINQNQPGAELTVSVAFSKGFWSHFEMASPPELIDFPELGEGETHAPSTDVDVLIHCHATRHDLLFYTLRKGISDIAQDIEIVDETYGFRYLDARDMTGFIDGTENPKAEKRAEVALVADGDFAGGSYVMVQRFVHNLPAWNRLNLAAQEKVIGRTKPDSVELENVPAASHVGRVDIKEEGKGLKIVRHSLPYGSVSGDHGLLFIAYCHTLHNFKTMLESMYGVTDGKTDQLLRFTKAVTGAYFFAPSQVMLQELTLKNQ,val_WT_idx006436,phosphate +val_WT_idx003285,val,O=C(O)C1OC(Oc2ccc([N+](=O)[O-])cc2)C(O)C(O)C1O,MLRPVETPTREIKKLDGLWAFSLDRENCGIDQRWWESALQESRAIAVPGSFNDQFADADIRNYAGNVWYQREVFIPKGWAGQRIVLRFDAVTHYGKVWVNNQEVMEHQGGYTPFEADVTPYVIAGKSVRITVCVNNELNWQTIPPGMVITDENGKKKQSYFHDFFNYAGIHRSVMLYTTPNTWVDDITVVTHVAQDCNHASVDWQVVANGDVSVELRDADQQVVATGQGTSGTLQVVNPHLWQPGEGYLYELCVTAKSQTECDIYPLRVGIRSVAVKGEQFLINHKPFYFTGFGRHEDADLRGKGFDNVLMVHDHALMDWIGANSYRTSHYPYAEEMLDWADEHGIVVIDETAAVGFNLSLGIGFEAGNKPKELYSEEAVNGETQQAHLQAIKELIARDKNHPSVVMWSIANEPDTRPQGAREYFAPLAEATRKLDPTRPITCVNVMFCDAHTDTISDLFDVLCLNRYYGWYVQSGDLETAEKVLEKELLAWQEKLHQPIIITEYGVDTLAGLHSMYTDMWSEEYQCAWLDMYHRVFDRVSAVVGEQVWNFADFATSQGILRVGGNKKGIFTRDRKPKSAAFLLQKRWTGMNFGEKPQQGGKQ,val_WT_idx003285,4-nitrocatechol +val_MD_idx000170,val,O=C1CO[C@H](CO)[C@@H](O)[C@@H]1O,MNRWGLIGAGTIGREWVIGAIRATGGEVVSMMSTSAERGAAYATENGIGKSVTSVEELVGDPDVDAVYVSTTNELHREQTLAAIRAGKHVLCEKPLAMTLEDAREMVVAAREAGVVLGTNHHLRNAAAHRAMRDAIAEGRIGRPIAARVFHAVYLPPHLQGWRLERPEAGGGVILDITVHDADTLRFVLNDDPAEAVAISHSAGMGKEGVEDGVMGGVRFQSGVIAQFHDAFTTKFAETGFEVHGTEGSLIGRNVMTQKPVGTVTLRNAEGESQLPLDPANLYETALAAFHSAIEGHGQPSATGEDGVWSLATGLAVVKAAATGQAAEIETGL,val_MD_idx000170,nad+ +val_MD_idx006573,val,O=C1O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]1O,MENKFARTVLGDIPVEKLGITDCHDHFIKNGGPQVEEHIDFLMLNVDASIKEFKEFIDRGGSTIVTMDPPNVGRDVLKTLEIANAVKNLGGNVIMSTGFHKAKFYDKYSSWLAVVPTEEIVKMCVAEIEEGMDEYNYNGPVVKRSKAKAGIIKAGTGYGAIDRLELKALEVAARTSILTGCPILVHTQLGTMALEVAKHLIGFGANPDKIQISHLNKNPDKYYYEKVIKETGVTLCFDGPDRVKYYPDSLLAENIKYLVDKGLQKHITLSLDAGRILYQRNYGLTKGKQTFGLAYLFDRFLPLLKQVGVSKEAIFDILVNNPKRVLAFDEKRNFDPLKVSKEVLELKKELNLN,val_MD_idx006573,p-nitrophenyl butyrate +val_WT_idx008823,val,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O,MGDVIVLYASPGMGHIVSMVELGKFIVHRYGPHKFSITILYTCGSIVDTASIPVYIRRISHSHPFISFRQFPRVTNNITRNISVPAITFDFIRQNDPHVRSALQEISKSATVRAFIIDLFCTSALPIGKEFNIPTYYFRTSGAAILAAFLYLPKIDEQTKTTESFKDLRDTVFEFPGWKSPLKATHMVQLVLDRNDPAYSDMIYFCSHLPKSNGIIVNTFEELEPPSVLQAIAGGLCVPDGPTPPVYYVGPLIEEEKELSKDADAAEKEDCLSWLDKQPSRSVLFLCFGSMGSFPAAQLKEIANGLEASGQRFLWVVKKPPVEEKSKQVHGVDDFDLKGVLPEGFLERTADRGMVVKSWAPQVVVLKKESVGGFVTHCGWNSVLEAVVAGVPMIAWPLYAEQHMNRNVLVTDMEIAIGVEQRDEEGGFVSGEEVERRVRELMESEGGRVLRERCKKLGEMASAALGETGSSTRNLVNFVSSIT,val_WT_idx008823,pyridoxal phosphate +val_WT_idx003297,val,O=[N+]([O-])c1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1,MVNNAALLAALSALLPTALAQNNQTYANYSAQGQPDLYPETLATLTLSFPDCEHGPLKNNLVCDSSAGYVERAQALISLFTLEELILNTQNSGPGVPRLGLPNYQVWNEALHGLDRANFATKGGQFEWATSFPMPILTTAALNRTLIHQIADIISTQARAFSNSGRYGLDVYAPNVNGFRSPLWGRGQETPGEDAFFLSSAYTYEYITGIQGGVDPEHLKVAATVKHFAGYDLENWNNQSRLGFDAIITQQDLSEYYTPQFLAAARYAKSRSLMCAYNSVNGVPSCANSFFLQTLLRESWGFPEWGYVSSDCDAVYNVFNPHDYASNQSSAAASSLRAGTDIDCGQTYPWHLNESFVAGEVSRGEIERSVTRLYANLVRLGYFDKKNQYRSLGWKDVVKTDAWNISYEAAVEGIVLLKNDGTLPLSKKVRSIALIGPWANATTQMQGNYYGPAPYLISPLEAAKKAGYHVNFELGTEIAGNSTTGFAKAIAAAKKSDAIIYLGGIDNTIEQEGADRTDIAWPGNQLDLIKQLSEVGKPLVVLQMGGGQVDSSSLKSNKKVNSLVWGGYPGQSGGVALFDILSGKRAPAGRLVTTQYPAEYVHQFPQNDMNLRPDGKSNPGQTYIWYTGKPVYEFGSGLFYTTFKETLASHPKSLKFNTSSILSAPHPGYTYSEQIPVFTFEANIKNSGKTESPYTAMLFVRTSNAGPAPYPNKWLVGFDRLADIKPGHSSKLSIPIPVSALARVDSHGNRIVYPGKYELALNTDESVKLEFELVGEEVTIENWPLEEQQIKDATPDA,val_WT_idx003297,quercetin +val_WT_idx008452,val,NCC[C@H](O)C(O)=N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O,MNIKPASEASLKDWLELRNKLWSDSEASHLQEMHQLLAEKYALQLLAYSDHQAIAMLEASIRFEYVNGTETSPVGFLEGIYVLPAHRRSGVATMLIRQAEVWAKQFSCTEFASDAALDNVISHAMHRSLGFQETEKVVYFSKKID,val_WT_idx008452,2-phospho-d-glycerate +val_MD_idx000983,val,N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21,MKQYQDLIKDIFENGYETDDRTGTGTIALFGSKLRWDLTKGFPAVTTRKLAWKACIAELIWFLSGSTNVNDLRLIQHDSLIQGKTVWDENYENQAKDLGYHSGELGPIYGKQWRDFGGVDQIIEVIDRIKKLPNDRRQIVSAWNPAELKYMALPPCHMFYQFNVRNGYLDLQWYQRSVDVFLGLPFNIASYATLVHIVAKMCNLIPGDLIFSGGNTHIYMNHVEQCKEILRREPKELCELVISGLPYKFRYLSTKEQLKYVLKLRPKDFVLNNYVSHPPIKGKMAV,val_MD_idx000983,menadione +val_WT_idx003455,val,[Co+2],MKNKLPPFIEIYRALIATPSISATEEALDQSNADLITLLADWFKDLGFNVEVQPVPGTRNKFNMLASIGQGAGGLLLAGHTDTVPFDDGRWTRDPFTLTEHDGKLYGLGTADMKGFFAFILDALRDVDVTKLKKPLYILATADEETSMAGARYFAETTALRPDCAIIGEPTSLQPVRAHKGHISNAIRIQGQSGHSSDPARGVNAIELMHDAIGHILQLRDNLKERYHYEAFTVPYPTLNLGHIHGGDASNRICACCELHMDIRPLPGMTLNELNGLLNDALAPVSERWPGRLTVDELHPPIPGYECPPNHQLVEVVEKLLGAKTEVVNYCTEAPFIQTLCPTLVLGPGSINQAHQPDEYLETRFIKPTRELITQVIHHFCWH,val_WT_idx003455,5-hydroxy-l-tryptophan +val_MD_idx001756,val,[Co+2],MQTRRVVLKSAAAAGTLLGGLAGCASVAGSIGTGDRINTVRGPITISEAGFTLTHEHICGSSAGFLRAWPEFFGSRKALAEKAVRGLRRARAAGVRTIVDVSTFDIGRDVSLLAEVSRAADVHIVAATGLWFDPPLSMRLRSVEELTQFFLREIQYGIEDTGIRAGIIKVATTGKATPFQELVLKAAARASLATGVPVTTNTAASQRDGEQQAAIFESEGLSPSRVCIGHSDDTDDLSYLTALAARGYLIGLDHIPHSAIGLEDNASASALLGIRSWQTRALLIKALIDQGYMKQILVSNDWLFGFSSYVTNIMDVMDRVNPDGMAFIPLRVIPFLREKGVPQETLAGITVTNPARFLSPTLRAS,val_MD_idx001756,nadh +val_WT_idx001595,val,CC(=O)C(=O)[O-],MGVKTFQFPFAEQLEKVAEQFPTFQILNEEGEVVNEEAMPELSDEQLKELMRRMVYTRILDQRSISLNRQGRLGFYAPTAGQEASQIASHFALEKEDFILPGYRDVPQIIWHGLPLYQAFLFSRGHFHGNQIPEGVNVLPPQIIIGAQYIQAAGVALGLKMRGKKAVAITYTGDGGTSQGDFYEGINFAGAFKAPAIFVVQNNRFAISTPVEKQTVAKTLAQKAVAAGIPGIQVDGMDPLAVYAAVKAARERAINGEGPTLIETLCFRYGPHTMSGDDPTRYRSKELENEWAKKDPLVRFRKFLEAKGLWSEEEENNVIEQAKEEIKEAIKKADETPKQKVTDLISIMFEELPFNLKEQYEIYKEKESK,val_WT_idx001595,pyruvate +val_WT_idx012184,val,N=C(N)NCCCCN,MRTIDSSSKKDGFRMPGEFEKHAGCYIIWPERPDNWRLGAKPAQKAFVDVATAISHFEPVTVVASSSQYVNARYMLSDEIRVVEMDNDDAWVRDSGPTFVVNDSGDVRGVDWSFNSWGGLVDGLYFPWDKDDQVAQKICELERKDRYRLADFVLEGGSIHVDGEGTLVTTEECLLSEGRNPQLSKQQIEMVLKEYLNLEKIIWLKRGIYLDETNGHVDNIFNYVRPGVVALAWTDDETDPQYEISKECFDILSNETDAKGRKLEVHKINVPKPILITDEESKGVDAVEGTLPREEGDRLAASYINYYTANGGVIFPLFGDPNDELAREKLQQLYPNCEVVGVKAREILLGGGNIHCITQQVPRG,val_WT_idx012184,formaldehyde +val_WT_idx007984,val,[S-2],MKKVLILGGGIAGVAAAIAFRKRGFEVEVVSDREFLFIYPIAIWIPVGTERFRNVAFPLEKVARKHGFSLTLDTVTAINASRDSVTLEKAGQRSDFDFLVIALGSDKMKHEGIEHTLSICGAPEHSIRLKEKIDALIERGHGKIAFGFGGNPKDPSAVRGGPGFELFFNLHHKLTKLGIRDNFEMTFFAPMAQPGAKMGQKALDMMAVMFKAKNFRQRYGKKITRFEVDGVVFEDGSKLESDLTMFIPAGSGHSVFRNSDLPLSEAGFVKIDDFCRVVGVDGWYAVGDSAALEGPEWKAKQGHIAEFMADCAANNCLAEHFGHQEPMRGYQEHLNVLCVMDTGDGAGFVYRTGHSEMFIPMPVVGHWLKKAWGYYYKLSKMKYIPRIPGM,val_WT_idx007984,alpha-d-ribose 1-methylphosphonate 5-triphosphate +val_WT_idx012660,val,O=C=O,MSPQTETKASVGFKAGVKDYKLTYYTPEYETKDTDILAAFRVTPQPGVPPEEAGAAVAAESSTGTWTTVWTDGLTSLDRYKGRCYHIEPVAGEENQFIAYVAYPLDLFEEGSVTNMFTSIVGNVFGFKALRALRLEDLRIPTAYVKTFQGPPHGIQVERDKLNKYGRPLLGCTIKPKLGLSAKNYGRAVYECLRGGLDFTKDDENVNSQPFMRWRDRFLFCAEALYKAQAETGEIKGHYLNATAGTCEEMMKRAVFARELGVPIVMHDYLTGGFTANTSLAHYCRDNGLLLHIHRAMHAVIDRQKNHGMHFRVLAKALRLSGGDHVHSGTVVGKLEGEREITLGFVDLIRDDLIEKDRSRGIYFTQDWVSLPGVLPVASGGIHVWHMPALTEIFGDDSVLQFGGGTLGHPWGNAPGAVANRVALEACVQARNEGRDLAREGNEIIREASKWSPELAAACEVWK,val_WT_idx012660,d-val +val_WT_idx010335,val,CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC,MEICTKGSRKHLTSRASEPSYNVPENQYVLYVVSSTLSIVKQLVKVAESKKSRFSGAIEKLNERLDSLKDYRIINRDLVVKDLERLKKRFDTEVINAELSEQLAKINVNLSRSYSEKGYLRLEKATGSENEWWAKIKPSQNDDWQQFEPDGYTIFSSRDHYASLFKSYSDYEIEAKIPLPLRRGKAVVLYPEYISRICVLPESRSIQREQENFTKLRDKGIALSKKDWQAKLTTDELAEQEKERATINKRLGYFATEHEKVGIVHKALEPKLKPFQQIEKEWRQCKVKSKSTFPNSMTFVQNPAYQAVHSGFKKLKEQIGLADEDILLSLEKIEAIGLVNMPLLYERWCLLQIIKVLTQAFRYQPEDNWKRKLIANIQGNEEQISIQFFNPSVSRAITLQYEPFLANGKRPDFVLDVEAITKSGNQISKRLVVDAKYYSAAYLKQRGGIGGVIHELYNGKDYSECQENSVFVLHPVLDAVEKVVSPQEWAKDSYLGELSMFDWEPAHHQRQATNYGAVCANPMKSQRYLDEIQRMLGMFLQYGIEDNTSFRGASDDTHAVNFCVSCGSEKVVDVTKSMSSNNQKRWYRCNECTHFTVYTHCGTCNTRLIKNGEYWTYLSLMPMSSINIKCPNCESPV,val_WT_idx010335,meso-erythritol +val_WT_idx007428,val,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MSENPPTLFSAYKMGNFNLSHRVVLAPMTRCRAINAIPNEALVEYYRQRSTAGGFLITEGTMISPSSAGFPHVPGIFTKEQVEGWKKVVDAAHKEGAVIFCQLWHVGRASHQVYQPGGAAPISSTSKPISKKWEILLPDATYGTYPEPRPLAANEILEVVEDYRVAAINAIEAGFDGIEIHGAHGYLLDQFMKDGINDRTDEYGGSLENRCKFILQVVQAVSAAIATDRVLIRISPAIDHTDAMDSDPRSLGLAVIERLNKLQFKLGSRLAYLHVTQPRYTADGHGQTEAGANGSEEEVAQLMKTWRGAYVGTFICCGGYTRELGLQAVAQGDADLVAFGRYFVSNPDLVLRLKLNAPLNRYDRATFYTHDPVVGYTDYPSLDKGSLL,val_WT_idx007428,oxacillin +val_WT_idx011935,val,CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(=N)[nH]1,MKKSLSATLISALLAFSAPGFSAADNVAAVVDSTIKPLMAQQDIPGMAVAVSVKGKPYYFNYGFADIQAKQPVTENTLFELGSVSKTFTGVLGAVSVAKKETALNDPAAKYQPELALPQWKGITLLDLATYTAGGLPLQVPDAVKSRADLLNFYQQWQPSRKPGDMRLYANSSIGLFGALTANAAGMPYEQLLTARILAPLGLSHTFITVPESAQSQYAYGYKNKKPVRVSPGQLDAESYGVKSASKDMLRWAEMNMEPSRAGNADLEMAMYLAQTRYYKTAAINQGLGWEMYDWPQQKDMIINGVTNEVALQPHPVTDNQVQPYNRASWVHKTGATTGFGAYVAFIPEKQVAIVILANKNYPNTERVKAAQAILSALE,val_WT_idx011935,kynurenine +val_WT_idx006346,val,CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,MLPRVTKLNSRLLSLALLGIQIARGAITYQHPDDLPSGVDYDFIVAGGGTAGLVVASRLSENSNWKVLVIEAGPSNKDAFVTRVPGLASTLGAGSPIDWNYTTIPQDGLDGRSLDYPRAKILGGCSTHNGMVYTRGSKDDWNSWAGIIGDQGLGWDSILPAIKKAEKFTQDFTDQSVKGHIDPSVHGFDGKLSVSAAYSNISFNDLLFETTKELNAEFPFKLDMNDGKPIGLGWTQYTIDNHAERSSSATSYLESTGDNVHVLVNTLVTRVLSASGNGTDFRKVEFAVDANSPKKQLEAKKEVIVAGGVIASPQILMNSGIGERKVLQAVGIDTLIDNPSVGKNLSDQGATSVMFDTTLPSTDFDVDAALTEWTNSHTGPLARGARLNHLTFVRLPDDKLNGQDPSSGKNSPHIEFQFAQITPQVPTLGVPKQAPLPAANSYRLLLQLAVVNLYSISRGSISLSDNNPFTYPLIDLNMFKEDIDIAILREGIRSAGRMFSSKAFKNSVNKFVYPPADATSDEDLDAFLRSSTFSYVHGVGTLSMSPKGASWGVVNPDFKVKGTSGLRVVDASVIPHAPAAHTQLPVYAFAEYASALIAKSYN,val_WT_idx006346,diphosphate +val_MD_idx000659,val,CC(C)[C@@H](N=C(O)[C@H](CS)N=C(O)CCC[C@H](N)C(=O)O)C(=O)O,MGSVPVPVANVPRIDVSPLFGDDKEKKLEVARAIDAASRDTGFFYAVNHGVDLPWLSRETNKFHMSITDEEKWQLAIRAYNKEHESQIRAGYYLPIPGKKAVESFSYLNPSFSPDHPRIKEPTPMHEVNVWPDEAKHPGFRAFAEKYYWDVFGLSSAVLRGYALALGRDEDFFTRHSRRDTTLSSVVLIRYPYLDPYPEPAIKTADDGTKLSFEWHEDVSLITVLYQSDVQNLQVKTPQGWQDIQADDTGFLINSGSYMAHITDDYYPAPIHRVKWVNEERQSLPFFVNLGWEDTIQPWDPATAKDGAKDAAKDKPAISYGEYLQGGLRGLINKNGQT,val_MD_idx000659,l-xylulose +val_WT_idx010396,val,CC(=O)Oc1ccc2ccccc2c1,MGKLVALTLLGACLALIGERLLNFRERVSTTREIKATEPQNCHLIEGLENGSEDIDILPSGLAFISTGLKYPGMPAFAPDKPGRIFLMDLNEQNPEAQALEISGGLDQESLNPHGISTFIDKDNTAYLYVVNHPNMDSTVEIFKFEEQQRSLIHLKTLKHELLKSVNDIVVLGPEQFYATRDHYFTSYFLVLLEMILDPHWTSVVFYSPKEVKVVAQGFSSANGITVSLDQKFVYVADVTAKNIHIMKKHDNWDLTPVKVIQLGTLVDNLTVDPATGDILAGCHPNPMKLLIYNPEDPPGSEVLRIQDSLSDKPRVSTLYANNGSVLQGSTVASVYHKRMLIGTIFHKALYCDL,val_WT_idx010396,nad+ +val_WT_idx011423,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,MGQDGQQIRRDKLIIDTDPGIDDSMTILMAFRAPSVEIIGLTTIFGNVDTKGATRNALLLCERAGCPEVPVAEGSHEPLKGGKPRVADFVHGSDGIGNLFLPAPSAKKVEESAADFLINKVSEFPGEVSVLALGPLTNVALAIKRDPSFASKVKKIVVLGGAFFAAGNVNPAAEANIHGDPEAADIVFTSGADIVVVGINITTQVCLTDEDLLELRNSKGKHAAFLYEMCKFYRDWHAKSDGFHGIFLHDPVSFTAVLHPEYFTFKKGVVRVETQGICTGHTLMDQGLKKWNSENPWSGYKPISVAWTVDVPKVISFIKKLLMAP,val_WT_idx011423,catechol +val_WT_idx012122,val,O=C(O)C1=C(/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12,MKKLFVLCVFFLCNIAAADDSLPDLKIEKLEKGVYVHTSFEEVKGWGVVTKHGLVVLVKNDAYLIDTPITAKDTEKLVNWFIEHGYRIKGSISTHFHGDSTAGIEWLNSQSISTYASELTNELLKKDNKVQATNSFSGVSYSLIKNKIEVFYPGPGHTQDNVVVWLPEKKILFGGCFVKPDGLGNLGDANLEAWPKSAKILMSKYGKAKLVVSSHSEIGNASLLQRTWEQAVKGLNESKKPLQPSS,val_WT_idx012122,14'-apo-beta-carotenal +val_MD_idx004959,val,CC(=O)C(=O)[O-],MSTDTAPAQTMHAGRLIARRLKASGIDTVFTLSGGHLFSIYDGCREEGIRLIDTRHEQTAAFAAEGWSKVTRVPGVAALTAGPGITNGMSAMAAAQQNQSPLVVLGGRAPALRWGMGSLQEIDHVVFVAPVARFAATAQSAENAGLLVDQALQAAVSAPSGVAFVDFPMDHAFSMSSDNGRPGALTELPAGPTPAGDALDRAAGLLSTAQRPVIMAGTNVWWGHAEAALLRLVEERHIPVLMNGMARGVVPADHRLAFSRARSKALGEADVALIVGVPMDFRLGFGGVFGSTTQLIVADRVEPAREHPRPVAAGLYGDLTATLSALAGSGGTDHQGWIEELATAETMARDLEKAELVDDRIPLHPMRVYAELAALLERDALVVIDAGDFGSYAGRMIDSYLPGCWLDSGPFGCLGSGPGYALAAKLARPQRQVVLLQGDGAFGFSGMEWDTLVRHNVAVVSVIGNNGIWGLEKHPMEALYGYSVVAELRPGTRYDEVVRALGGHGELVSVPAELRPALERAFASGLPAVVNVLTDPSVAYPRRSNLA,val_MD_idx004959,carbamoyl phosphate +val_MD_idx003027,val,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSANASKITAAPMVYVRGEEMTAYVMDLIRAKWIEPRVDTTAWREFDLRAKNRDDTEDQVLRDVIEAGKAVKAIFKEPTVTPTADQVKRLGLRKSWGSPNGAMRRGWNGITISRDTIHIDGVELGYKKPVFFERHAVGGEYAAGYKNVGKGTLVTTFTPSEGPDAGKPVEVDSRTITDNEAAVVTYHNPYDNVHELARFFFGRCLEAKITPYVVTKKTVFKWQEPFWQIMKKVFDEEYKSKFVDAGVMKSGDELVHLLSDAATMKLVQWRQGGFGMAAHNYDGDVLTDELAQIHKSPGFITSNLVGVDENGTLIKEFEASHGTVARHDEARLRGEETSLNPLGMVEGLIGAMNHAADVHNVDKERTLAFTAKMRAVIHQLFREGKGTRDLSGPSGLTTEQFVDAVAERL,val_MD_idx003027,n-acetyl-l-tryptophanamide +val_WT_idx010337,val,CCCCCCCCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1,MNNIWWQTKGQGNVHLVLLHGWGLNAEVWRCIDEELSSHFTLHLVDLPGFGRSRGFGALSLADMAEAVLQQAPDKAIWLGWSLGGLVASQIALTHPERVQALVTVASSPCFSARDEWPGIKPDVLAGFQQQLSDDFQRTVERFLALQTMGTETARQDARALKKTVLALPMPEVDVLNGGLEILKTVDLRQPLQNVSMPFLRLYGYLDGLVPRKVVPMLDKLWPHSESYIFAKAAHAPFISHPAEFCHLLVALKQRV,val_WT_idx010337,nadph +val_MD_idx007438,val,N=C(N)NCCC[C@H](N)C(=O)O,MSAKSRTIGIIGAPFSKGQPRGGVEEGPTVLRKAGLLEKLKEQECDVKDYGDLPFADIPNDSPFQIVKNPRSVGKASEQLAGKVAEVKKNGRISLVLGGDHSLAIGSISGHARVHPDLGVIWVDAHTDINTPLTTTSGNLHGQPVSFLLKELKGKIPDVPGFSWVTPCISAKDIVYIGLRSVDPGEHYILKTLGIKYFSMTEVDRLGIGKVMEETLSYLLGRKKRPIHLSFDVDGLDPSFTPATGTPVVGGLTYREGLYITEEIYKTGLLSGLDIMEVNPSLGKTPEEVTRTVNTAVAITLACFGLAREGNHKPIDYLNPPK,val_MD_idx007438,cefotaxime +val_WT_idx007393,val,C/C=C/C(C)=O,MAAVPIPTHMKAWVYHDFGNTPDVLKLDSNYPVPQINENQLLIKVVAASLNPIDYKRIHGALKAFNYFPPSIPGYDVAGVVAKVGSEVKKFKVGDEVYGDINHKALDKPKNVGTLAEYTVTEENVLALKPKNLSFLEAASLPLAMETAYEGLERAGLSPGKSIIVLGGAGGVGAFIIQLAKHVFGASKVVATASTTKQDLLRSLGADQPIDYTKENFEDLDEKFDVVYDAVGQPDKAVKALKEGGSLVSIAAPVPGFPDAFFLLTSDAVMLEKLNPYLESGKVKPLIDPKSPFPFSDTLDAFAYLETSRATGKIVIYPIP,val_WT_idx007393,ampicillin +val_MD_idx006741,val,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])O)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)Cc1cccc([O-])c1,MTSMTQSLREVIKAMTKARNFERVLGKITLVSAAPGKVICEMKVEEEHTAAIGTLHGGLTATLVDNISTMALLCTERGAPGVSVDMNITYMSPAKLGEDIVITAHVLKQGKTLAFTSVDLTNKATGKLIAQGRHTKHLGN,val_MD_idx006741,4-nitrophenyl phosphate +val_MD_idx004828,val,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MVLEIAVKAAVGAPDILGDCPFSQRALLTLEEKKIPYKSHLINLSDKPQWFLEVNPEGKVPVVKFDDKWVADADVIVGILEEKYPEPSLATPPEFASVGSKIFPSFVKFLKSKDPNDGSEQALIEELKALDDHLKAHGPFIAGEKISAVDLSLAPKLYHLEVALAHFKNWTIPDKLTHVLNYIKLLFSRESFEKTKAAKEYIIAGWEPKVNA,val_MD_idx004828,dump +val_WT_idx000880,val,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MNSKQQTVRLSDGHFIPVLGFGTYAPREVPKSKALEATKIAIDAGFRHIDSAAVYQNEKEVGLAIRSKIADGTVKREDIFYTSKVWCTFNHPERVQVCLEQSLKQLQLEYVDLYLIHFPMALKPEEDLKAKDENEKLLFDVVDICDTWKAMEKCKDAGLAKSIGVSNFNRRQLEKILNKPGLKHRPVCNQVECHPYLNQRKLLDFCKSKDIVLVAYSALGSHRETRCVDKSLPVLLADPVLCAIAKKYNWTPALIALRYQLERGVVVLAKSFTEKRIKENMQVFEFQLTSEDMKVLDGLNKNIRYMSGSRFQGHPDFPFLDEY,val_WT_idx000880,nadph +val_WT_idx012423,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O,MSNLSARTGRDHQRYDNNFRLVSGCIPYRLVKDEEEDSTSVDFENKLQVLMISSPNRHDLVFPKGGWEDDETVLEAASREAMEEAGVKGILREDPLGVWEFRSKSSSVEADCCLGGGCKGYMFALEVKEELAIWPEQDDRERRWLNVKEALELCRYEWMQSALEEFLRVMAEEGSTKEDSLAISSISNRGERQIDPRYCFVV,val_WT_idx012423,fumarate +val_WT_idx008688,val,CC(O)=N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,MSEKLTGRVTVPTDVDMIQETKEIAERWGADALRDCDGTDMPDELKKMPAKIYSTYYTTRKDNAWANANPDEVQQVYLMTEFYTAMSQGELRIPLMKHLYKDQLKPNTIHDIKRWWEVVDRTTGEPLVLDAWEYDENNQEVIILNPDHFHDYTVSFLAFIIWDPVHMYNFITNDWQDVEHQITYDVRQPKTQKYVIEKLKRWMKENPDSDVVRFTTFFHQFTLVFNEFAKEKFVDWFGYSASVSPYILEQFEKEVGYKFRPEYIIDQGYHNNTNRVPSKEFRDFQEFQQREVAKLMKVLVDICHDNDKEAMMFLGDHWIGTEPFGEYFKHVGLDAVVGSVGNGTTLRLISDIPGVKYTEGRFLPYFFPDVFHEGGDPIKEAKVNWVTARRAILRKPVDRIGYGGYLKLALDFPEFIQYIEEVCDEFRLLYDNMGGQSPYSHFKVGVLNSWGKIRSWGTHMVAHAIDYKQTYSYAGVLEALSGMPFDVEFISFEDVIKNPVILNECGVVINVGDAYTGPSGGAYWTNEKVSSAVKAFVAQGGGFIGVGEPSACEHQGRYFTLANVLGVNKEIGFSMSTDKYNWDEHSHFITEDSNESINFGEGMKNIYALDGAQILRKDGQDVQMAVNQFGDGRSVYISGIPYSFENSRMLYRAIFWAAGMEQEMKKWYSSNYNVEVNYYPATKKYCIVNNTYEPQETMIYDGLGREYSMKLKANDILWFTFLED,val_WT_idx008688,n(omega)-(l-arginino)succinate +val_WT_idx013641,val,OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@H]1O,MTHPLFLEPVFKERLWGGTKLRDAFGYAIPSQKTGECWAVSAHANGPSAVKNGPLAGKTLDQVWQDHPEIFGFPDRKVFPLLVKLLDANMDLSVQVHPDDDYAKLHENGDLGKTECWYIIDCKDDAELILGHHASTKEEFKQRIESGDWNGLLRRIKIKPGDFFYVPSGTLHALCEGTLVLEIQQNSDTTYRVYDYDRCNDQGQKRTLHIEKAMEVITIPHIDKVHTPEVKEVGNAEITVYVQSDYFSVYKWKISGRAAFPSYQTYLLGSVLSGSGRIINNGSQYECNAGSHFVLPAHFGEFSIEGTCEFMISHP,val_WT_idx013641,acetyl-coa +val_WT_idx002150,val,O=C(O)C1=N[C@H](C(=O)O)CCC1,MQQLQNIIETAFERRAEITPANADTVTREAVNQVIALLDSGALRVAEKIDGQWVTHQWLKKAVLLSFRINDNQVIEGAESRYFDKVPMKFADYDEARFQKEGFRVVPPAAVRQGAFIARNTVLMPSYVNIGAYVDEGTMVDTWATVGSCAQIGKNVHLSGGVGIGGVLEPLQANPTIIEDNCFIGARSEVVEGVIVEEGSVISMGVYIGQSTRIYDRETGEIHYGRVPAGSVVVSGNLPSKDGKYSLYCAVIVKKVDAKTRGKVGINELLRTID,val_WT_idx002150,isocitrate +val_MD_idx006500,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MNTINIAKNDFSDIELAAIPFNTLADHYGERLAREQLALEHESYEMGEARFRKMFERQLKAGEVADNAAAKPLITTLLPKMIARINDWFEEVKAKRGKRPTAFQFLQEIKPEAVAYITIKTTLACLTSADNTTVQAVASAIGRAIEDEARFGRIRDLEAKHFKKNVEEQLNKRVGHVYKKAFMQVVEADMLSKGLLGGEAWSSWHKEDSIHVGVRCIEMLIESTGMVSLHRQNAGVVGQDSETIELAPEYAEAIATRAGALAGISPMFQPCVVPPKPWTGITGGGYWANGRRPLALVRTHSKKALMRYEDVYMPEVYKAINIAQNTAWKINKKVLAVANVITKWKHCPVEDIPAIEREELPMKPEDIDMNPEALTAWKRAAAAVYRKDKARKSRRISLEFMLEQANKFANHKAIWFPYNMDWRGAVYAVSMFNPQGNDMTKGLLTLAKGKPIGKEGYYWLKIHGANCAGVDKVPFPERIKFIEENHENIMACAKSPLENTWWAEQDSPFCFLAFCFEYAGVQHHGLSYNCSLPLAFDGSCSGIQHFSAMLRDEVGGRAVNLLPSETVQDIYGIVAKKVNEILQADAINGTDNEVVTVTDENTGEISEKVKLGTKALAGQWLAYGVTRSVTKRSVMTLAYGSKEFGFRQQVLEDTIQPAIDSGKGLMFTQPNQAAGYMAKLIWESVSVTVVAAVEAMNWLKSAAKLLAAEVKDKKTGEILRKRCAVHWVTPDGFPVWQEYKKPIQTRLNLMFLGQFRLQPTINTNKDSEIDAHKQESGIAPNFVHSQDGSHLRKTVVWAHEKYGIESFALIHDSFGTIPADAANLFKAVRETMVDTYESCDVLADFYDQFADQLHESQLDKMPALPAKGNLNLRDILESDFAFA,val_MD_idx006500,l-phenylalanine benzyl ester +val_MD_idx003832,val,CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O,MDTTVPTFSLAELQQGLHQDEFRRCLRDKGLFYLTDCGLTDTELKSAKDLVIDFFEHGSEAEKRAVTSPVPTMRRGFTGLESESTAQITNTGSYSDYSMCYSMGTADNLFPSGDFERIWTQYFDRQYTASRAVAREVLRATGTEPDGGVEAFLDCEPLLRFRYFPQVPEHRSAEEQPLRMAPHYDLSMVTLIQQTPCANGFVSLQAEVGGAFTDLPYRPDAVLVFCGAIATLVTGGQVKAPRHHVAAPRRDQIAGSSRTSSVFFLRPNADFTFSVPLAREYGFDVSLDGETATFQDWIGGNYVAIRRTSKA,val_MD_idx003832,nadph +val_MD_idx006647,val,CC(=O)Oc1ccc([N+](=O)[O-])cc1,MANPYERGPNPTDALLEARSGPFSVSEERASRFGADGFGGGTIYYPRENNTYGAVAISPGYTGTQASVAWLGERIASHGFVVITIDTNTTLDQPDSRARQLNAALDYMINDASSAVRSRIDSSRLAVMGHSMGGGGTLRLASQRPDLKAAIPLTPWHLNKNWSSVRVPTLIIGADLDTIAPVLTHAKPFYNSLPTSISKAYLELDGATHFAPNIPNKIIGKYSVAWLKRFVDNDTRYTQFLCPGPRDGLFGEVEEYRSTCPF,val_MD_idx006647,4-fluorobenzoyl-coa +val_WT_idx005766,val,O=C([O-])[C@H](O)[C@H](O)CO,MNVLITGGAGFLGLQLARLLLQRGTLNLDGQPVAIKRLTLLDVVAPQGLDDARVRVVTGDLSDPAVLRQAIDTDTGAVFHLAAVVSGQAEADFDLGMRVNLDASRALLETCRELGHQPRVLFTSSVAVYGGQLPPVVQDDTALNPQSSYGVQKAIGELLLSDYSRRGFVDGRVLRLPTISVRPGKPNAAASSFASGIIREPLSGVAANCPVAPETPLWLLSPRAAVAALVNGIELAGERLGNRRVVNLPGLSVTAAGMIEALRRVAGNAVADRVTWEREARVENIVGTWPAAWNAERALALGFQSDASFDEVIRAYMEDAGLAK,val_WT_idx005766,atp +val_WT_idx003511,val,O=C([O-])C1=C(C[n+]2ccccc2)CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12,MKKLIFLIVIALVLSACNSNSSHAKELNDLEKKYNAHIGVYALDTKSGKEVKFNSDKRFAYASTSKAINSAILLEQVPYNKLNKKVHINKDDIVAYSPILEKYVGKDITLKALIEASMTYSDNTANNKIIKEIGGIKKVKQRLKELGDKVTNPVRYEIELNYYSPKSKKDTSTPAAFGKTLNKLIANGKLSKENKKFLLDLMLNNKSGDTLIKDGVPKDYKVADKSGQAITYASRNDVAFVYPKGQSEPIVLVIFTNKDNKSDKPNDKLISETAKSVMKEF,val_WT_idx003511,riboflavin +val_MD_idx006986,val,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O,MSNKLVKEKRVDQADLAWLTDPEVYEVNTIPPHSDHESFQSQEELEEGKSSLVQSLDGDWLIDYAENGQGPVNFYAEDFDDSNFKSVKVPGNLELQGFGQPQYVNVQYPWDGSEEIFPPQIPSKNPLASYVRYFDLDEAFWDKEVSLKFDGAATAIYVWLNGHFVGYGEDSFTPSEFMVTKFLKKENNRLAVALYKYSSASWLEDQDFWRMSGLFRSVTLQAKPRLHLEDLKLTASLTDNYQKGKLEVEANIAYRLPNASFKLEVRDSEGDLVAEKLGPIRSEQLEFTLADLPVAAWSAEKPNLYQVRLYLYQAGSLLEVSRQEVGFRNFELKDGIMYLNGQRIVFKGANRHEFDSKLGRAITEEDMIWDIKTMKRSNINAVRCSHYPNQSLFYRLCDKYGLYVIDEANLESHGTWEKVGGHEDPSFNVPGDDQHWLGASLSRVKNMMARDKNHASILIWSLGNESYAGTVFAQMADYVRKADPTRVQHYAGVTHNRKFDDATQIESRMYAPAKVIEEYLTNKPAKPFISVEYAHAMGNSVGDLAAYTALEKYPHYQGGFIWDWIDQGLEKDGHLLYGGDFDDRPTDYEFCGNGLVFADRTESPKLANVKALYANLKLEVKDGQLFLKNDNLFTNSSSYYFLTSLLVDGKLTYQSRPLTFGLEPGESGTFALPWPEVADEKGEVVYRVTAHLKEDLPWADEGFTVAEAEEVAQKLPEFKPEGRPDLVDSDYNLGLKGNNFQILFSKVKGWPVSLKYAGREYLKRLPEFTFWRALTDNDRGAGYGYDLARWENAGKYARLKDISCEVKEDSVLVKTAFTLPVALKGDLTVTYEVDGRGKIAVTADFPGAEEAGLLPAFGLNLALPKELTDYRYYGLGPNESYPDRLEGNYLGIYQGAVKKNFSPYLRPQETGNRSKVRWYQLFDEKGGLEFTANGADLNLSALPYSAAQIEAADHAFELTNNYTWVRALSAQMGVGGDDSWGQKVHPEFCLDAQKARQLRLVIQPLLLK,val_MD_idx006986,"alpha,alpha-trehalose" +val_MD_idx006880,val,CCOP(=O)(OCC)Oc1ccc([N+](=O)[O-])cc1,MQTRRVVLKSAAAAGTLLGGLAGCASVAGSIGTGDRINTVRGPITISEAGFTLTHEHICGSSAGFLRAWPEFFGSRKALAEKAVRGLRRARAAGVRTIVDVSTFDIGRDVSLLAEVSRAADVAIVAATGLWFDPPLSMRLRSVEELTQFFLREIQYGIEDTGIRAGIIKVATTGKATPFQELVLKAAARASLATGVPVTTHTAASQRDGEQQAAIFESEGLSPSRVCIGHSDDTDDLSYLTALAARGYLIGLDHIPHSAIGLEDNASASALLGIRSWQTRALLIKALIDQGYMKQILVSNDWLFGFSSYVTNIMDVMDRVNPDGMAFIPLRVIPFLREKGVPQETLAGITVTNPARFLSPTLRAS,val_MD_idx006880,maltohexaose +val_WT_idx005864,val,O[C@H]1C=CC=C[C@@H]1O,MSSKQQFVALSDGHFIPALGFGTYKPNEVPKSKSVEATKLAIGVGYRHIDTAYVYHVEEEIGQAIQSKIKAGDVKREDMFITTKLWCTCFRPELVRPSLEKSLKNLQLDYVDLYIMHFPVPMKSGNNDFPADGQGKLLLDTVDFCATWEALETCKDAGLVKSIGVSNFNHRQLERILNKPGLKYKPVCNQVECHIYNNQSKLLDYCKSKDIVLVAFGALGTQRYKECVDQNSPVLLNDPVLCDVAKKNKRSPALIALRYLVQRGVVPLAQSFKENEMKENLQVFEFQLSSEDMKTLEGLNKNFRYLPVKCFADHPEYPYSEEY,val_WT_idx005864,phosphate +val_WT_idx004276,val,O=CC(=O)c1ccccc1,MKSTALLWFPVVRNSKGVAVWQESNRIKFPKGKSERRFAFHKSPAVYALIFTLYIFYARIRTDRDKNYKPIWARLSANQEEAATLPDRSQLTKYFFFNILVHKSVQIKTLVKEPPPETNDFYFQQTMLRIKDPRKTLPFYCNVLGMRLLKQMDYPDGKFSLYFVGYKPASEIPNDPIEQKRYALSTLATIELTHNWGTENDPNFNYHNGNKEPRGFGHIGIAVKDVYAACKRFEELGVQFVKKPDDGRMKGLAFIQDPDGYWIEIFNPHTV,val_WT_idx004276,2-oxoglutarate +val_WT_idx002738,val,O=C(O)C(O)COP(=O)(O)O,MSLSNKLTLDKLDVKGKRVVMRVDFNVPMKNNQITNNQRIKAAVPSIKFCLDNGAKSVVLMSHLGRPDGVPMPDKYSLEPVAVELKSLLGKDVLFLKDCVGPEVEKACANPAAGSVILLENLRFHVEEEGKGKDASGNKVKAEPAKIEAFRASLSKLGDVYVNDAFGTAHRAHSSMVGVNLPQKAGGFLMKKELNYFAKALESPERPFLAILGGAKVADKIQLINNMLDKVNEMIIGGGMAFTFLKVLNNMEIGTSLFDEEGAKIVKDLMSKAEKNGVKITLPVDFVTADKFDENAKTGQATVASGIPAGWMGLDCGPESSKKYAEAVTRAKQIVWNGPVGVFEWEAFARGTKALMDEVVKATSRGCITIIGGGDTATCCAKWNTEDKVSHVSTGGGASLELLEGKVLPGVDALSNI,val_WT_idx002738,"2,6-dimethoxyphenol" +val_WT_idx000907,val,CC(=O)C(C)=O,MSSGRTVTLNTGYKIPQIGYGTWQAAPGEVGAGVFEALKVGYRHLDLAKVYGNQKEVGEGIKKALAEVPGLKREDIFITSKLWNNSHKPEDVEPALDDTLAELGLDYLDLYLIHWPVAFAPGADLFPKSEDGSEVQLNQNVSIVQTWKAMTELPKSKVRSVGVSNFTIEHLDAVIEATGVVPAVNQIERHPRLPNQPLIDYCAKKGIIITAYSAFGNNTKGLPLLVSSDEVKAVADNLSKKQGKTVTPAQVILAWSQIGGHTVIPKSVTKARIAENFQEVELDDEAIAALNKLGEKPQRFNIPYTYKPRWNINLFNTEEEKAAAHTAVIKL,val_WT_idx000907,nadph +val_MD_idx004645,val,O=C(O)[C@@H]1CCC=N1,MSVGFIGAGQLAYALARGFTAAGILSAHKIIASSPEMNLPTVSALRKMGVNLTRSNKETVKHSDVLFLAVKPHIIPFILDEIGADVQARHIVVSCAAGVTISSVEKKLMAFQPAPKVIRCMTNTPVVVQEGATVYATGTHALVEDGQLLEQLMSSVGFCTEVEEDLIDAVTGLSGSGPAYAFMALDALADGGVKMGLPRRLAIQLGAQALLGAAKMLLDSEQHPCQLKDNVCSPGGATIHALHFLESGGFCSLLINAVEASCIRTRELQSMADQEKISPAALKKTLLDRVKLESPTVSTLTPSSPGKLLTRSLALGGKKD,val_MD_idx004645,nitrite +val_MD_idx006326,val,CC(O)=N[C@@H](CCC(=O)O)C(=O)O,MNDLIKDLGSEVRANVLAEALPALQHFRDKIVVVKYGGNAMVDDDLKAAFAADMVFLRTVGAKPVVVHGGGPQISEMLNRVGLQGEFKGGFRVTTPEVMDIVRMVLFGQVGRDLVGLINSHGPYAVGTSGEDAGLFTAQKRMVNIDGVPTDIGLVGDIINVDASSLMDIIEAGRIPVVSTIAPGEDGQIYNINADTAAGALAAAIGAERLLVLTNVEGLYTDWPDKSSLVSKIKATELEAILPGLDSGMIPKMESCLNAVRGGVSAAHVIDGRIAHSVLLELLTMGGIGTMVLPDVFDRENYPEGTVFRKDDKDGEL,val_MD_idx006326,alpha-d-glucose 1-phosphate +val_MD_idx007925,val,O=C(O)CC(=O)C(=O)O,MAPIIHRNLTAPELVQWALKLEKDTKLSARGALCVLSYAKTGRSPRDKRVVDTDDVHENVDWGSVNVKLSEESFAKVKKRAMDFLNSRDHLFIVDCFAGHDERYRLKVRVITTRPYHALFMYNMLIRPTRQELESFGEPEYTIYNAGEHSADPSVPGVTSTTSVSLNFKTGEEVILGTEFAGEMKKGILTVMFELMPRQGHLCMHASANVGKKGDVTVFFGLSGTGKTTLSADPNRMLIGDDEHVWTDRGVFNIEGGCYAKAIGLNPKTEEEIYNAVRFGAVAENCTLDKVTHEIDFNDESICKNTRVAYPLEHIPGALTHAVAGHPNNVIFLTNDAFGVMPPVARLTPEQAMFWFIMGYTANVPGVEAGSTPVAKPIFSSCFGGPFLVRHATFYGEQLAKKMTEHNARVWLLNTGYAGGRADRGAKRMPLKVTRAVIDAIHDGSLDKEQYCVYPGWGLQIPRGCARVPAQLLDPRKAWKDVKAFNETTKELVAMFQASFQKRFAAKASEALKSAVPKYVETAHL,val_MD_idx007925,adenosine +val_WT_idx006811,val,CC(=O)c1ccc(N)cc1,MRTYNTTLASLECDDETLRAHLQGADIPTLLLTVAHLTGDLNVLKPAWKPVVAMGVAHSGMTPEVEAEVREDCLQKLLAFRDSGLPVPARPSSEQLHALGTWLMGPVIEPYLPLVAEELVTAEEDPRAPRWHKDHVAAGREFKVVIIGAGVSGMIAALRFKQAGVPFVVYEKGTDVGGTWRENTYPGCRIDINSFFYSFSFARSTWDDCFAPGPQVFSYMQAVARDKGLYDHIQFNTEVTDAHWDEDRQRWQLLCRDSAGQTRVDSNVVVFAVGQLNRPMIPAIPGKETFQGPAFHSAQWDHNVDWSGKRVAVIGTGASAAQFIPQLAKTAADLKVFARTTNWLLPTPDLHEKISDSCKWLLANLPNYSLWYRATKVMPQSVGFLEDVVVDVDYPPTEVAVSARNDQLRRDICAWMEPQFADRPDLRNVLIPDSPVGSKRIIRDNGTWISTLKRDNVSMIRQPIEAIRPTGICCIDGTVHEFDLIVYGTGFHASKFLMPINITGRDGLALREVWKDDDARAYMGMTVPGFPNMFCMYGPNTGLVVYSTIIQFSEFTATYIVDAVRLLLEGGHQSMEIKAQVFESYNQRVDQANGLRAWGFSRVNSWYKNSKGRVTQNFPFNAVEFWHRTHEVQATDYCLS,val_WT_idx006811,"3',5'-cyclic amp" +val_WT_idx002140,val,[Zn+2],MEGQGCCGGGGGKTEMIPTEEALRIVFGVSKRLPPVIVSLYEALGKVLAEDIRAPDPLPPYPASVKDGYAVVASDGPGEYPVITESRAGNDGLGVTVTPGTVAYVTTGGPIPDGADAVVQVEDTKVIGDVSTESKRVKILIQTKKGTDIRRVGCDIEKDATVLTTGERIGASEIGLLATAGVTMVKVYPMPIVAILSTGDELVEPTAGTLGRGQIRDSNRAMLVAAVMQQQCKVVDLGIVRDDRKELEKVLDEAVSSGVDIILTSGGVSMGDRDFVKPLLEEKGKVYFSKVLMKPGKPLTFAEIRAKPTESMLGKTVLAFGLPGNPVSCLVCFNIFVVPTIRQLAGWTSPHPLRVRLRLQEPIKSDPIRPEFHRAIIKWKDNDGSGTPGFVAESTGHQMSSRLLSMRSANALLELPATGNVLSAGSSVSAIIVSDISAFSIDKKASLSEPGSIRKEKKYDEVPGPEYKVAILTVSDTVSAGAGPDRSGPRAVSVVDSSSEKLGGAKVVATAVVPDEVERIKDILQKWSDVDEMDLILTLGGTGFTPRDVTPEATKKVIERETPGLLFVMMQESLKITPFAMLSRSAAGIRGSTLIINMPGNPNAVAECMEALLPALKHALKQIKGDKREKHPKHIPHAEATLPTDTWDQSYKSAYETGEKKEEAGCSCTH,val_WT_idx002140,mg2+ +val_MD_idx004044,val,COc1cc(C=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)O)ccc1O,MPAAAPAPTAANTTSSGSGQTVCVTGAGGFIASWIVKLLLERGYTVRGTVRNPDDSKNSHLKELEGAEERLTLHKVGLLDLESVKAVINGCDGIIHTASPVTDNPEEMVEPAVNGAKNVIIAAAEAKVRRVVFTSSIGAVYMDPSRNIDEVVDESCWSNLEYCKNTKNWYCYGKAVAEQAAWDEAKARGVDLVVVNPVLVLGPLLQSTMNASTIHILKYLTGSAKTYANATQAYVHVKDVALAHVLVYEIPSASGRYLCSESSLHRGELVEILAKYFPEYPIPTKCSDEKNPRAKAYTFSNKRLKDLGLEFTPVHQCLYDTVKSLQDKGHLPLPTK,val_MD_idx004044,feruloyl-coa +val_MD_idx001970,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)C=O)[C@@H](O)[C@H]1O,MGRVYYGGVERTYLYRGRILNLALEGRYEIVEHKPAVAVIALREGRMLFVRAMRPAVGLAPLEIPAGLIEPGEDPLEAARRELAEETGLSGDLTYLFSYFVSPGFTDEKTHVFLAENLKEVEAHPDEDEAIEVVWMRPEEALERHQRGEVEFSATGLVGVLYYHAFLRGR,val_MD_idx001970,nadp+ +val_WT_idx008650,val,O=C(O)c1ccc(O)c(O)c1,MGSEALVHVLLVSFPGQGHVNPLLRLGKRLASKGLLVTFTTPESIGKAMRKASNIGEELSPVGDGFIRFEFFEDGWDEDETRRQDLDQYLPQLEKVGKVLIPEMIRRNAEQGRPISCLINNPFIPWVSDVADSLGLPSAMLWVQSCACFTSYYYYYHGLVPFPSETAMEIDVQLPCMPLLKHDEVPSFLYPTTPYPFLRRAIMGQYKNLDKPFCILMDTFQELEHEIIEYMSKISPIKTVGPLFKNPKAPNATVKGDFMKADDCVGWLDSKPASSIVYVSFGSVVYLKQDQWDEIAYGLLNSGVNFLWVMKPPHKDSGYEVLKMPEGFLEKAGDRGKVVQWSPQEQVLAHPSVACFVTHCGWNSTMEALTSGMPVVAFPQWGDQVTDAKYLVDVFKVGVRMCRGEAENKLITRDVVEQCLREATSGPKAEEMKQNAKKWSAAAEAAVAEGGSSDRNIQAFVDEVKRRSLEVLAASGKSTANGGADLANKVAGNGVAELGEPKVNGELKVVS,val_WT_idx008650,l-phenylalanine +val_MD_idx006839,val,O=P(O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O,MNHSKTLLLTAAAGLMLTCGAVSSQAKHKLSDPYHFTVNAAAETEPVDTAGDAADAPAIWLDPKNPQNSKLITTNKKSGLAVYSLEGKMLHSYHTGKLNNVDIRYDFPLNGKKVDIAAASNRSEGKNTIEIYAIDGKNGTLQSITDPNRPIASAIDEVYGFSLYHSQKTGKYYAMVTGKEGEFEQYELNADKNGYISGKKVRAFKMNSQTEGMAADDEYGSLYIAEEDEAIWKFSAEPDGGSNGTVIDRADGRHLTPDIEGLTIYYAADGKGYLLASSQGNSSYAIYERQGQNKYVADFQITDGPETDGTSDTDGIDVLGFGLGPEYPFGLFVAQDGENIDHGQKANQNFKMVPWERIADKIGFHPQVNKQVDPRKMTDRSGK,val_MD_idx006839,2-phosphonoacetaldehyde +val_WT_idx003539,val,CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(=N)[nH]1,MKNTLLKLGVCVSLLGITPFVSTISSVQAERTVEHKVIKNETGTISISQLNKNVWVHTELGYFSGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFKKRVTDVIITHAHADRIGGMKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQSVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYQILAGGCLVKSASSKDLGNVADAYVNEWSTSIENVLKRYGNINLVVPGHGEVGDRGLLLHTLDLLK,val_WT_idx003539,nadph +val_WT_idx010137,val,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MTNPSNSNLQALREELCTPGLDQGHLFEGWPETVDECNERQIALLTDLYMFSNMYPGGVAQYIRNGHELLARESEEVDFAALEMPPLIFEAPSLHRRTAERTALENAGTAMLCKTVFVLVAGGLGERLGYSSIKVSLPVETATNTTYLAYYLRWAQRVGGKEVPFVIMTSDDTHDRTLQLLRELQLEVPNLHVLKQGQVFCFADSAAHLALDETGKLLRKPHGHGDVHSLIYNATVKRDVVPDSGDGTATAQPLVNDWLAAGYESIVFIQDTNAGATITIPISLALSAEHSLDMNFTCIPRVPKEPIGLLCRTKKNSGDPWLVANVEYNVFAEVSRALNKDGGDEVSDPTGFSPFPGSVNTLVFKLSSYVDRLRESHGIVPEFINPKYSDETRRSFKKPARIESLMQDIALLFSEDDYRVGGTVFERFSYQPVKNSLEEAAGLVAQGNGAYCAATGEAAFYELQRRRLKAIGLPLFYSSQPEVTVAKDAFGVRLFPIIVLDTMCASSGSLDDLARVFPTPEKVHIDQHSTLIVEGRVIIESLELYGALTIRGPTDSMALPHVVRNAVVRNAGWSVHAILSLCAGRDSRLSEVDRIRGFVLKKTAMAVMDCNTKGESEAGAPSGAADPAKL,val_WT_idx010137,cis-benzene dihydrodiol +val_MD_idx007548,val,N#Cc1ccccc1,MVEYTNTFKVAAVQAQPVWFDAAKTVDKTVSIIAEAARNGCELVAFPEVFIPGYPYHIWVDSPLAGMAKFAVRYHENSLTMDSPHVQRLLDAARDHNIAVVVGISERDGGSLYMTQLVIDADGQLVARRRKLKPTHVERSVVGEGNGSDISVYDMPFARLGALNCWEHFQTLTKYAMYSMHEQVHVASWPGMSLYQPEVPAFGVDAQLTATRMYALEGQTFVVCTTQVVTPEAHEFFCDNDEQRKLIGRGGGFARIIGPDGRDLATPLAEDEEGILYADIDLSAITLAKQAADPVGHYSRPDVLSLNFNQRHTTPVNTAISTIHATHTLVPQSGALDGVRELNGADEQRALPSTHSDETDRATASI,val_MD_idx007548,carbenicillin +val_MD_idx002040,val,O=C([O-])C(=O)[O-],MKKQNDIPQPIRGDKGATVKIPRNIERDRQNPDMLVPPETDHGTVSNMKFSFSDTHNRLEKGGYAREVTVRELPISENLASVNMRLKPGAIRELHWHKEAEWAYMIYGSARVTIVDEKGRSFIDDVGEGDLWYFPSGLPHSIQALEEGAEFLLVFDDGSFSENSTFQLTDWLAHTPKEVIAANFGVTKEEISNLPGKEKYIFENQLPGSLKDDIVEGPNGEVPYPFTYRLLEQEPIESEGGKVYIADSTNFKVSKTIASALVTVEPGAMRELHWHPNTHAWQYYISGKARMTVFASDGHARTFNYQAGDVGYVPFAMGHYVENIGDEPLVFLEIFKDDHYADVSLNQWLAMLPETFVQAHLDLGKDFTDVLSKEKHPVVKKKCSK,val_MD_idx002040,co2 +val_WT_idx003228,val,O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,MAFPAGFGWAAATAAYQVEGGWDADGKGPCVWDTFTHQGGERVFKNQTGDVACGSYTLWEEDLKCIKQLGLTHYRFSLSWSRLLPDGTTGFINQKGIDYYNKIIDDLLKNGVTPIVTLYHFDLPQTLEDQGGWLSEAIIESFDKYAQFCFSTFGDRVKQWITINEANVLSVMSYDLGMFPPGIPHFGTGGYQAAHNLIKAHARSWHSYDSLFRKKQKGMVSLSLFAVWLEPADPNSVSDQEAAKRAITFHLDLFAKPIFIDGDYPEVVKSQIASMSQKQGYPSSRLPEFTEEEKKMIKGTADFFAVQYYTTRLIKYQENKKGELGILQDAEIEFFPDPSWKNVDWIYVVPWGVCKLLKYIKDTYNNPVIYITENGFPQSDPAPLDDTQRWEYFRQTFQELFKAIQLDKVNLQVYCAWSLLDNFEWNQGYSSRFGLFHVDFEDPARPRVPYTSAKEYAKIIRNNGLEAHL,val_WT_idx003228,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +val_WT_idx005555,val,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MAIRRAQTLLCLSKFKTNFVSGSLHRFSSSSQNSNQFQNVGFIGLGNMGFRMVNNLIRAGYKVTVHDINRDVMKMFTEMGVSSRETPYEVAQDSEVVITMLPSSSHVMDVYTGTNGLLLGENDIRPALFIDSSTIDPQTTRKISLAVSNCNLKEKRDNWEKPVMLDAPVSGGVLAAEAGTLTFMVGGPEDAYLAARPILQSMGRTSIYCGGSGNGSAAKICNNLAMAVSMLGTSEALALGQSLGISASTLTEVLNTSSGRCWSSDAYNPVPGVMKGVPSSRDYNGGFASKLMAKDLNLAAASAEEVGHKSPLISKAQEIYKKMCEEGHETKDFSCVFRHFYNGKDEV,val_WT_idx005555,nh3 +val_MD_idx007602,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2OC(O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O,MESQEPTESSQNGKQYIISEELISEGKWVKLEKTTYMDPTGKTRTWESVKRTTRKEQTADGVAVIPVLQRTLHYECIVLVKQFRPPMGGYCIEFPAGLIDDGETPEAAALQELEEETGYKGDIAECSPAVCMDPGLSNCTIHIVTVTINGDDAENARPKPKPGDGEFVEVISLPKNDLLQRLDALVAEEHLTVDARVYSYALALKHANAKPFEVPFLKF,val_MD_idx007602,cefuroxime +val_WT_idx011820,val,Cc1onc(-c2ccccc2)c1C(O)=N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O,MRIVRALVAAALVAAVSAGCSTSPDAAEEAFATTEPPALKTIDPAHLQSIVADTAKSLDVPGALVLLQTPQGRFAAGVGTTELGTQTPPRPDTHFRIASNTKTMTAAVIMLLAQDGKLSLDDPVAKYVPGVPNADAITLIDLLRMRSGLYCYTNDSEFAATLDSDPAKTWTPQEVLDIAFDHPSTVAPDTAYEYCNTNYALLGVVAEQVGGAPLAEQFQQRLFGPLGMRNTLLPSPAEASEIPAPYSHGYMYGETLYAMVDETYPAAITDAARAGTLKPNDYTHQNSSYATAAGGAISTADDLATWIRALVGGKVLDSEHQQQFLDSLLPEDPDNPDGGQSYGYGISFQRFGPEAAMYYHGGEMPGFNSFMGYDPDNDVALVIWTNLTLSPDNKTTANAMLPVVLKEIYSDLSF,val_WT_idx011820,"(e,e)-geranyllinalool" +val_MD_idx000859,val,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPGRKPIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNSHSYCFEILERR,val_MD_idx000859,nadph +val_WT_idx005798,val,CN[C@@H](C)[C@@H](O)c1ccccc1,MINMRNRVAIVTGGAMGMGNGCARKLAEAGAKVYLIDRSNLVAAAAQDMREAGLNANHVQVDITDQESLTSAYDGIAAESGRLDVLVNAAGVGDSRMFLDVDDAHYKKVIDVNVRGTWNSCRAAVPHMLSNKHGRIINFGSISGPIVADPGWTVYALSKGAIFGFTKALASEFAGQNILVNAILPGSMDTPMMRAAAADTNPADPQSVIDEIAAAVPLKRLGTIDDAGNLALFLASDLASYLTGQAIVLDGAFTLAEYQSGGLEAPAETPALVN,val_WT_idx005798,phosphoenolpyruvate +val_MD_idx000539,val,CCOc1ccc2c(C(F)(F)F)cc(=O)oc2c1,MELSVLLFLALLTGLLLLLVQRHPNTHDRLPPGPRPLPLLGNLLQMDRRGLLKSFLRFREKYGDVFTVHLGPRPVVMLCGVEAIREALVDKAEAFSGRGKIAMVDPFFRGYGVIFANGNRWKVLRRFSVTTMRDFGMGKRSVEERIQEEAQCLIEELRKSKGALMDATFLFQSITANIICSIVFGKRFHYQDQEFLKMLNLFYQTFSLISSVFGQLFELFSGFLKYFPGAHRQVYKNLQEINAYIGHSVEKHRETLDPSAPKDLIDTYLLHMEKEKSNAHSEFSHQNLNLNTLSLFFAGTETTSTTLRYGFLLMLKYPHVAERVYREIEQVIGPHRPPELHDRAKMPYTEAVIYEIQRFSDLLPMGVPHIVTQHTSFRGYIIPKDTEVFLILSTALHDPHYFEKPDAFNPDHFLDANGALKKTEAFIPFSLGKRICLGEGIARAELFLFFTTILQNFSMASPVAPEDIDLTPQECGVGKIPPTYQIRFLPR,val_MD_idx000539,nadh +val_WT_idx002079,val,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MATAEAQIGVNRNLQKQDLSNLDVSKLTPLSPEVISRQATINIGTIGHVAHGKSTVVKAISGVQTVRFKNELERNITIKLERLSEKKIKNLLTSKQQRQQYEIKQRSMLRHLAELRRHSRFRRLCTKPASSSMPASTSSVDRRTTRRSTSQTSLSPSNSSGYGSVFGCEEHDVDKIPSLNGFAKLKRRRSSCVGAPTPNSKRSKNNMGVIAKRPPKGEYVVERIECVEMDQYQPVFFVKWLGYHDSENTWESLANVADCAEMEKFVERHQQLYETYIAKITTELEKQLEALPLMENITVAEVDAYEPLNLQIDLILLAQYRAAGSRSQREPQKIGERALKSMQIKRAQFVRRKQLADLALFEKRMNHVEKPSPPIRVENNIDLDTIDSNFMYIHDNIIGKDVPKPEAGIVGCKCTEDTEECTASTKCCARFAGELFAYERSTRRLRLRPGSAIYECNSRCSCDSSCSNRLVQHGRQVPLVLFKTANGSGWGVRAATALRKGEFVCEYIGEIITSDEANERGKAYDDNGRTYLFDLDYNTAQDSEYTIDAANYGNISHFINHSCDPNLAVFPCWIEHLNVALPHLVFFTLRPIKAGEELSFDYIRADNEDVPYENLSTAVRVECRCGRDNCRKVLF,val_WT_idx002079,isocitrate +val_MD_idx000412,val,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEESEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDRYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGEFIQVGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPEYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTGAPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEEGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDRHK,val_MD_idx000412,16-hydroxyhexadecanoic acid +val_WT_idx001188,val,OO,MGFSPLISCSAMGALILSCLLLQASNSNAQLRPDFYFRTCPSVFNIIGDIIVDELRTDPRIAASLLRLHFHDCFVRGCDASILLDNSTSFRTEKDAAPNANSARGFGVIDRMKTSLERACPRTVSCADVLTIASQISVLLSGGPWWPVPLGRRDSVEAFFDLANTALPSPFFTLAQLKKAFADVGLNRPSDLVALSGGHTFGRAQCQFVTPRLYNFNGTNRPDPTLDPTYLVQLRALCPQNGNGTVLVNFDVVTPNTFDRQYYTNLRNGKGLIQSDQELFSTPGADTIPLVNLYSSNTFAFFGAFVDAMIRMGNLRPLTGTQGEIRQNCRVVNSRIRGMENDDGVVSSI,val_WT_idx001188,nad+ +val_WT_idx007356,val,C=CC1=C(C)C(/C=c2\[nH]/c(=C\c3[nH]c(/C=C4\N=C(O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)=NC1=O,MSENFAVATPVRVGIVGTGYAAQRRAEVFRGDRRSQLVSFWGNSEANTAKFADTFGVRPQQSWQALINDPEIDLVLIATINQLHGAIAEAALQAGKHVVLEYPLALTYAMGKKLQQLAREKGKLLHVEHIELLGGVHQAIRQNLGKIGEVFYARYSTIMGQNPAPQRWTYHHQQFGFPLVAALSRISRFTDLFGTVQQVDAQCRFWDQPNPEYFRACLATAYLQFNNGLKAEVIYGKGEVFHQNERIFTLHGDRGTLIFVGETGRLIQGQTETEITVGSRRGLFRQDTEAVLDYLTTGKPLYVDLEASLYALEVADLCAQACGYKVEN,val_WT_idx007356,cephalothin +val_WT_idx000791,val,[Mg+2],MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM,val_WT_idx000791,nadph +val_WT_idx010942,val,COP(=O)(OC)Oc1ccc([N+](=O)[O-])cc1,MRIPLVGKEPIEAEDMGFTLIHEHLRVFSEAVRYQWPHLYNEDEELRNAVNEVKRAMQFGVKTIVDPTVMGLGRDIRFMEKVVKTTGINLVAGTGIYIYVDLPFYFLNRSIDEIADLFIHDIKEGIQATSNKAGFVKIAADEPGITKDVEKVIRAAAITHKEAKVPIITHSNAHNNTGLEEQRILMEEGVDPGKILIGHLGDTDNTDYIKKIADKGSFIGLDRYGLDLFLPVDKRNETTLKLIKDGYSDRIMISHDYCCTIDWGTARPELKPKLAPRWSMALIFEDTIPFLKKNGVSEEVIDIIFKENPKKFFS,val_WT_idx010942,"2-methoxy-1,4-benzoquinone" +val_MD_idx007825,val,O=C(O)c1cc(O)nc(=O)n1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,MSKATYKERAATHPSPVAAKLFNIMHEKQTNLCASLDVRTTKELLELVEALGPKICLLKTHVDILTDFSMEGTVKPLKALSAKYNFLLFEDRKFADIGNAVKLQYSAGVYRIAEWADITNAHGVVGPGIVSGLKQAAEEVTKEPRGLLMLAELSCKGSLATGEYTKGTVDIAKSDKDFVIGFIAQRDMGGRDEGYDWLIMTPGVGLDDKGDALGQQYRTVDDVVSTGSDIIIVGRGLFAKGRDAKVEGERYRKAGWEAYLRRCGQQN,val_MD_idx007825,oxacillin +val_MD_idx008394,val,N[C@H](CO)C(=O)O,MSDVLSQYKGCSVRDLPTPNFVINEEKFDKNCTTMLNNVEKLSQECGVPIKFRAHVKTHKTAKGTLKQLGHGLPLAKRTTRAILVSTLKEAEELLNYQDRQCSDYIDDITYSLPCCVPEFIPLLSNLSRRVNNFQVFVDNIEHLENLKNFGRPASGKKWSVFIKVDMGTKRAGLAFDSPEFLSLLKKLTSSEIKEVIEPYGFFAHAGHSYSSTSINDTQNLLMEEVKAVNSAAKVLCSVDPQFDPSKLTLSVGATPTSNSLKLDNKSTLVKFITTQLVSTLEIHCGNYCMYDLQQVATGCVQDHELSGFVLGTVLSSYPSRGELLSNTGVMCLTREASSIKGFGICADLEHVLKSESFSREWYVARVSQEHGILRPIRNWNETTPLKLGSKIAVLPQHACITMGQFPYYFVVNSEGIVNDVWLPFQKW,val_MD_idx008394,2-phospho-d-glycerate +val_MD_idx001524,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MPFGNTHNKFKLNYKPEEEYPDLSKHNNHMAKVLTLELYKKLRDKETPSGFTVDDVIQTGVDNPGHPFIMTVGCVAGDEESYEVFKELFDPIISDRHGGYKPTDKHKTDLNHENLKGGDDLDPNYVLSSRVRTGRSIKGYTLPPHCSRGERRAVEKLSVEALNSLTGEFKGKYYPLKSMTEKEQQQLIDDHFLFDKPVSPLLLASGMARDWPDARGIWHNDNKSFLVWVNEEDHLRVISMEKGGNMKEVFRRFCVGLQKIEEIFKKAGHPFMWNQHLGYVLTCPCNLGTGLRGGVHVKLAHLSKHPKFEEILTRLRLQKRGTGGVDTAAVGSVFDVSNADRLGSSEVEQVQLVVDGVKLMVEMEKKLEKGQSIDDMIPAQK,val_MD_idx001524,nad+ +val_WT_idx012445,val,N=c1nc(O)c2c([nH]1)NCC([C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)=N2,MSTGEAIPRVAVVVFILNGNSILLGRRRSSIGNSTFALPGGHLEFGESFEECAAREVMEETGLKIEKMKLLTVTNNVFKEAPTPSHYVSVSIRAVLVDPSQEPKNMEPEKCEGWDWYDWENLPKPLFWPLEKLFGSGFNPFTHGGGD,val_WT_idx012445,"4-androstene-3,17-dione" +val_WT_idx006488,val,Oc1c(Br)cc(Br)cc1Br,MGFKQDIATIRGDLRTYAQDIFLAFLNKYPDERRYFKNYVGKSDQELKSMAKFGDHTEKVFNLMMEVADRATDCVPLASDANTLVQMKQHSSLTTGNFEKLFVALVEYMRASGQSFDSQSWDRFGKNLVSALSSAGMK,val_WT_idx006488,p-nitrophenyl acetate +val_WT_idx000669,val,COC(=O)[C@H]1C(=O)C[C@@H]2CC[C@H]1N2C,MERQVPRVLLNSGHEMPVIGFGTAIDPLPEPEQLVSAILHAIEVGYRHFDTASAYMTEEPVGRAISEAMKRGLIKGREELFVTSKLWCADAHRDLIIPALKETLKRLGLDYLDLYLIHFPVRLKKEAVSLEHEIDDFRFEDHELLPFDIKGTWEAMEECSRLGLTKSIGVSNYGTVKISQLLQHATIPPAVNQVEMNVAWQQKKLREFCSKKGIHVTAWSPLAGIGAFWGSTVVIESKTLKEIAAAKGKSVAQVALRWIQDQGASCIVKSMNKDRMKQNLEIFGWKLSDEDGRKIEQIKQSRLYPAKLFINENSPYPSLEALWDGDL,val_WT_idx000669,nadp+ +val_MD_idx001002,val,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MGLPPLLSLPSNSAPRSLGRVETPPEVVDFMVSLAEAPRGGRVLEPACAHGPFLRAFREAHGTAYRFVGVEIDPKALDLPPWAEGILADFLLWEPGEAFDLILGNPPYGIVGEASKYPIHVFKAVKDLYKKAFSTWKGKYNLYGAFLEKAVRLLKPGGVLVFVVPATWLVLEDFALLREFLAREGKTSVYYLGEVAPQKKVSAVVIRFQKSGKGLSLWDTQESESGFTPILWAEYPHWEGEIIRFETEETRKLEISGMPLGDLFHIRFAARSPEFKKHPAVRKEPGPGLVPVLTGRNLKPGWVDYEKNHSGLWMPKERAKELRDFYATPHLVVAHTKGTRVVAAWDERAYPWREEFHLLPKEGVRLDPSSLVQWLNSEAMQKHVRTLYRDFVPHLTLRMLERLPVRREYGFHTSPESARNF,val_MD_idx001002,menadione +val_WT_idx000728,val,O=C([O-])C[C@H](O)C(=O)[O-],MLSRLRVVSTTCTLACRHLHIKEKGKPLMLNPRTNKGMAFTLQERQMLGLQGLLPPKIETQDIQALRFHRNLKKMTSPLEKYIYIMGIQERNEKLFYRILQDDIESLMPIVYTPTVGLACSQYGHIFRRPKGLFISISDRGHVRSIVDNWPENHVKAVVVTDGERILGLGDLGVYGMGIPVGKLCLYTACAGIRPDRCLPVCIDVGTDNIALLKDPFYMGLYQKRDRTQQYDDLIDEFMKAITDRYGRNTLIQFEDFGNHNAFRFLRKYREKYCTFNDDIQGTAAVALAGLLAAQKVISKPISEHKILFLGAGEAALGIANLIVMSMVENGLSEQEAQKKIWMFDKYGLLVKGRKAKIDSYQEPFTHSAPESIPDTFEDAVNILKPSTIIGVAGAGRLFTPDVIRAMASINERPVIFALSNPTAQAECTAEEAYTLTEGRCLFASGSPFGPVKLTDGRVFTPGQGNNVYIFPGVALAVILCNTRHISDSVFLEAAKALTSQLTDEELAQGRLYPPLANIQEVSINIAIKVTEYLYANKMAFRYPEPEDKAKYVKERTWRSEYDSLLPDVYEWPESASSPPVITE,val_WT_idx000728,nad+ +val_MD_idx003003,val,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MNPLEFHRDNFPGNGKIEVIPKVPVNRETLSLAYTPGVAEPSKAIANGADPDEYTVIPNTVAVVTDGSAILGLGDIGPVAGMPVMEGKAVLFKALAGVDAFPILINTKDVDEIVRTVELISPGFGGINLEDISAPRCFEIEERLRERLDIPVFHDDQHGTAVVTLAGLINALKLVGKKFSEIKVAISGAGAAGIAIAKILHSVGVKEIVTVDRKGIIHEGGEDLNPYRREVAEYNVHGIEGGLKEAMEGADVFIGVSAGGIVTPDMVRAMADDAIVFAMANPIPEIMPEEAKRAGARIVATGRSDFPNQVNNVLGFPGIFRGALDVKAEDITPSMKLAAAEAIASVVSDDELGEDYIIPSPLHPDVFPKEARAVAEVAMKEGVAGRKVSGEWVEEHTRRLREFYSAFIEPLNEKRKTFSGRGSSP,val_MD_idx003003,"2,6-dimethoxyphenol" +val_MD_idx006246,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTKCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,val_MD_idx006246,atp +val_MD_idx007103,val,N=c1nc(O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1,MAKNVVLDHDGNLDDFVAMVLLASNTEKVRLIGALCTDADCFVENGFNVTGKIMCLMHNNMNLPLFPIGKSAATAVNPFPKEWRCLAKNMDDMPILNIPENVELWDKIKAENEKYEGQQLLADLVMNSEEKVTICVTGPLSNVAWCIDKYGEKFTSKVEECVIMGGAVDVRGNVFLPSTDGTAEWNIYWDPASAKTVFGCPGLRRIMFSLDSTNTVPVRSPYVQRFGEQTNFLLSILVGTMWAMCTPCELLRDGDGYYAWDALTAAYVVDQKVANVDPVPIDVVVDKQPNEGATVRTDAEKYPLTFVARNPEAEFFLDMLLRSARAC,val_MD_idx007103,lys-gly-gly +val_WT_idx013273,val,N[C@@H](CS)C(=O)O,MTAQDITTTLLHPKGDHVLHSHAYPIFQTSTFCFDSTQQGADLFMGKGEGHIYSRLGNPTVEQFEEMVCSIEGAAGSAAFGSGMGAISSSTLAFLQKGDHLIAGDTLYGCTVSLFTHWLPRFGIEVDLIDTSDVEKVKAAWKPNTKMVYLESPANPTCKVSDIKGIAVVCHERGARLVVDATFTSPCFLKPLELGADIALHSVSKYINGHGDVIGGVSSAKTAEDIATIKFYRKDAGSLMAPMDAFLCARGMKTLPIRMQIHMENGLKVAKFLEQHEKIVKVNHPGLESFPGHDIAKKQMTGYGSTFSFEMKSFEAAKKLMEHLKVCTLAVSLGCVDTLIEHPASMTHAAVPENIMRKQGITPELVRISVGIENVDDIIADLKQALELW,val_WT_idx013273,vinorine +val_MD_idx000188,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MLSRLRVVSTTCTLACRHLHIKEKGKPLMLNPRTNKGMAFTLQERQMLGLQGLLPPKIETQDIQALRFHRNLKKMTSPLEKYIYIMGIQERNEKLFYRILQDDIESLMPIVYTPTVGLACSQYGHIFRRPKGLFISISDRGHVRSIVDNWPENHVKAVVVTDGERILGLGDLGVYGMGIPVGKLCLYTACAGIRPDRCLPVCIDVGTDNIALLKDPFYMGLYQKRDRTQQYDDLIDEFMKAITDRYGRNTLIQFEDFGNHNAFRFLRKYREKYCTFNDDIQGTAAVALAGLLAAQKVISKPISEHKILFLGAGAAALGIANLIVMSMVENGLSEQEAQKKIWMFDKYGLLVKGRKAKIDSYQEPFTHSAPESIPDTFEDAVNILKPSTIIGVAGAGRLFTPDVIRAMASINERPVIFALSNPTAQAECTAEEAYTLTEGRCLFASGSPFGPVKLTDGRVFTPGQGNNVYIFPGVALAVILCNTRHISDSVFLEAAKALTSQLTDEELAQGRLYPPLANIQEVSINIAIKVTEYLYANKMAFRYPEPEDKAKYVKERTWRSEYDSLLPDVYEWPESASSPPVITE,val_MD_idx000188,nad+ +val_WT_idx004303,val,N[C@@H](CCC(=O)O)C(=O)O,MDNRPIGVMDSGLGGLSVVRVIQQKLPNEEVIFVGDQGHFPYGTKDQAEVRQLALSIGAFLLKHDVKMMVVACNTATAAALPALQAALPIPVIGVIEPGARAALAQDKKGPIGVIATTATTTAGAYPATIERLAPGTPVIAKATQPMVEIVEHGQTGTAKAQEVVSEQLMTFKEHPVKTLIMGCTHFPFLAPEISKAVGPTVALVDPAKETVATAKSWLEQHQAMGNHAHPNYHLYSTGNLPDLRAGVNKWLLSGHFDLGTAQIEEGD,val_WT_idx004303,2-oxohexanoate +val_WT_idx013993,val,CCC(=O)[O-],MTGSTIYDQHLDRTPANFTPLSPLSYIERTAAVYPDYPSVVYGDRRYTWAETYTRCRRLASALAGRGLGKGDTVSIIAANIPEMYEAHFGVPMAGAVLNAINTRLDAPIIAFILSHAEARVLIVDPEFSEVVRDALAQIDRPDLLVVDIEDPSFAGGAPVGTLSYDALLAEGDPDFDWSLPGDEWDAIALNYTSGTTGNPKGVVYHHRGAALNATSNILTWGMPQHAVYLWTLPMFHCNGWCFPWTMAANAGVSVCLRAVRDEPIYRAFREEKVTHFCGAPIVLNMLANAPDHMKDFDHQIKVMTAGAPPPAAVIEKMEAMGVDVTHVYGLTETYGPSVVCAWKEEWDGRPGAERAALKVRQGVRYVALSGLMVADPETLEPVPADGETMGEIFMQGNIVMKGYLKNPDATDRAFRGGWFASGDLGVMHPDGYIALKDRSKDIIISGGENISSVEVEDVLYKHPAVMEAAVVARPDEKWGETPCAFVELKPGQSVEAADLIAHCRANMAHFKAPKTVVFGELPKTSTGKIQKFLLRERARAL,val_WT_idx013993,inosine +val_WT_idx013552,val,O=C[C@H](O)COP(=O)(O)O,MAKLKEPIIAINFKTYIEATGKRALEIAKAAEKVYKETGVTIVVAPQLVDLRMIAESVEIPVFAQHIDPIKPGSHTGHVLPEAVKEAGAVGTLLNHSENRMILADLEAAIRRAEEVGLMTMVCSNNPAVSAAVAALNPDYVAVEPPELIGTGIPVSKAKPEVITNTVELVKKVNPEVKVLCGAGISTGEDVKKAIELGTVGVLLASGVTKAKDPEKAIWDLVSGIIKE,val_WT_idx013552,heptanol +val_MD_idx004039,val,COc1cc(C=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)O)ccc1O,MPAAAPAPTAANTTSSGSGQTVCVTGAGGFIASWIVKLLLERGYTVRGTVRNPDDSKNSHLKELEGAEERLTLHKVDLLDLESVKAVINGCDGIIHTASPVTDNPEEMVEPAVNGAKNVIIAAAEAKVRRVVFTSSIGAVYMDPSRNIDEVVDESCWSNLEYCKNTKNWYCYGKAVAEQAAWDEAKARGVDLVVVNPVLVLGPLLQSTMNASTILILKYLTGSAKTYANATQAYVHVKDVALAHVLVYEIPSASGRYLCSESSLHRGELVEILAKYFPEYPIPTKCSDEKNPRAKAYTFSNKRLKDLGLEFTPVHQCLYDTVKSLQDKGHLPLPTK,val_MD_idx004039,glutaral +val_WT_idx012676,val,O=C=O,MSPQTETKASVGFKAGVKEYKLTYYTPEYQTKDTDILAAFRVTPQPGVPPEEAGAAVAAESSTGTWTTVWTDGLTSLDRYKGRCYRIERVVGEKDQYIAYVAYPLDLFEEGSVTNMFTSIVGNVFGFKALRALRLEDLRIPPAYVKTFQGPPHGIQVERDKLNKYGRPLLGCTIKPKLGLSAKNYGRAVYECLRGGLDFTKDDENVNSQPFMRWRDRFLFCAEALYKAQAETGEIKGHYLNATAGTCEEMIKRAVFARELGVPIVMHDYLTGGFTANTSLAHYCRDNGLLLHIHRAMHAVIDRQKNHGIHFRVLAKALRMSGGDHIHSGTVVGKLEGERDITLGFVDLLRDDFVEQDRSRGIYFTQDWVSLPGVLPEASGGIHVWHMPALTEIFGDDSVLQFGGGTLGHPWGNAPGAVANRVALEACVKARNEGRDLAQEGNEIIREACKWSPELAAACEVWK,val_WT_idx012676,o2 +val_MD_idx000049,val,CC1=CC(=O)c2ccccc2C1=O,MSSGIHVALVTGGNKGIGLAIVRDLCRLFSGDVVLTARDVTRGQAAVQQLQAEGLSPRFHQLDIDDLQSIRALRDFLRKEYGGLDVLVNNAGIAFKVADPTPFHIQAEVTMKTNFFGTRDVCTELLPLIKPQGRVVNVSSIMSVRALKSCSPELQQKFRSETITEEELVGLMNKFVEDTKKGVHQKEGWPSSAYGVTKIGVTVLSRIHARKLSEQRKGDKILLNACSPGWVRTDMAGPKATKSPEEGAETPVYLALLPPDAEGPHGQFVSEKRVEQW,val_MD_idx000049,nadh +val_WT_idx008969,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,MSKVKVGIIGGSGFDDPNLFKKVGVRQVTTPFGKPSDTLVEGFVGDVACVVLPRHGKGHLIPPSEVNYRANVWALKDLGCTHILATNACGSLQEDLVPGDFVVLNQFMDKTWGRENTFYGSKPDSLKGVLHMPMAEPFCERTRQILIQAARNKSINVYDKKTMDKSACIHPCVHAEGSAVTINGPRFSTRCESFIHKAMGLDIVNMTLVPEVSLAREAGLSYASIAIVTDFDCWKSEEEHVCVDMVLEQFRKSVVHVREILLEAVALIGAEDWTKTIEANKALVMSSRQDLLHQGSNDK,val_WT_idx008969,glycerone phosphate +val_MD_idx003076,val,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MYKDLEGKVVVITGSSTGLGKSMAIRFATEKAKVVVNYRSKEDEANSVLEEIKKVGGEAIAVKGDVTVESDVINLVQSAIKEFGKLDVMINNAGLENPVSSHEMSLSDWNKVIDTNLTGAFLGSREAIKYFVENDIKGTVINMSSVHEKIPWPLFVHYAASKGGMKLMTETLALEYAPKGIRVNNIGPGAINTPINAEKFADPEQRADVESMIPMGYIGEPEEIAAVAAWLASSEASYVTGITLFADGGMTLYPSFQAGRG,val_MD_idx003076,h2o2 +val_MD_idx002946,val,C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,MDLKHHYLELNDGHFIPILGFGTYAPEEVPKSMAREATKLAIEAGFRHIDSAYLYQNEKEIGLAIQSKIADGTVKREDIFYTSKLWCTFHLPEMVQPTLERCLKEVQLDYVDLYLIHFPIPLKPGEETIPRDEHGNLLYDTVDICDTWEAMEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYLNQSKMLNFCKSNNIALVAYSALGAQRDTWMDQSAPVLLEDPVLCALAKKYKRSPAQIALRYQLQRGVVVLAKSFNEKRIKENIQVFDFQLTSEDMKTIDGLNRNLRYNAGSYFDGHPNHPFSDEY,val_MD_idx002946,"2,6-dimethoxyphenol" +val_MD_idx001262,val,CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O,MNLEKINELTAQDMAGVNAAILEQLNSDVQLINQLGYYIVSGGGKRIRPMIAVLAARAVGYEGNAHVTIAALIEFIHTATLLHDAVVDESDMRRGKATANAAFGNAASVLVGDFIYTRAFQMMTSLGSLKVLEVMSEAVNVIAEGEVLQLMNVNDPDITEENYMRVIYSKTARLFEAAAQCSGILAGCTPEEEKGLQDYGRYLGTAFQLIDDLLDYNADGEQLGKNVGDDLNEGKPTLPLLHAMHHGTPEQAQMIRTAIEQGNGRHLLEPVLEAMNACGSLEWTRQRAEEEADKAIAALQVLPDTPWREALIGLAHIAVQRDR,val_MD_idx001262,4-nitroacetophenone +val_WT_idx007442,val,O=C(O)[C@@H]1CC(O)=NC(O)=N1,MRAATFSIRRARRTLQTSSFSSAASSSSGFHTAAYVAVGGGAAAAVVAAYNGVVPHEWVIRQLAEPMMPVVRMFEPETAHKIAVQCARFGLTPKDPETDPELLHVQVLGLEFTNPLGIAAGFDKDGEAMEGMLDMGFGCVEIGSVTPKAQPGNPTPRVFRLPEDRGVINRYGFNSKGLEHVGARLERYVSSRVNRQDDGHRAGVLGVNLGKNKLTEDAAADYVQGVHALGKYADYLVVNVSSPNTPGLRTLQGKIQLQKLLEHVLKARDEVADTEKRTISLLVKIAPDLTEDDKQDIADVALALKLDGLVVSNTTLSRPDTLKGAAKGETGGLSGFPVRDMSTKVLGDMYKLTKGKIPLIGVGGVSTGQDAYDKIRAGASLVQMYSCLIYESPLAVPRAKKELAALLSRDGYKSVIDAVGAAHK,val_WT_idx007442,cefuroxime +val_WT_idx002977,val,C=CC[N+](C)(C)c1ccc(CCC(=O)CCc2ccc([N+](C)(C)CC=C)cc2)cc1,MRPPQCLLHTPSLASPLLLLLLWLLGGGVGAEGREDAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPGGTGGNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLSDTPEALINAGDFHGLQVLVGVVKDEGSYFLVYGAPGFSKDNESLISRAEFLAGVRVGVPQVSDLAAEAVVLHYTDWLHPEDPARLREALSDVVGDHNVVCPVAQLAGRLAAQGARVYAYVFEHRASTLSWPLWMGVPHGYEIEFIFGIPLDPSRNYTAEEKIFAQRLMRYWANFARTGDPNEPRDPKAPQWPPYTAGAQQYVSLDLRPLEVRRGLRAQACAFWNRFLPKLLSATDTLDEAERQWKAEFHRWSSYMVHWKNQFDHYSKQDRCSDL,val_WT_idx002977,1-methylnicotinamide +val_WT_idx011101,val,O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO,MKSLVVVVLLLAVGLGAGQNNKGWWKNAVFYQIYPRSFMDSNNDGIGDLQGIKDKLSHFTESGITAIWLSPIYRSPMVDFGYDISDFKDIDPIFGTTEDLQDLTAEAKKRNLKVILDLVPNHTSDEHNWFQLSVNKTGKYKDYYVWVDPKNGTDPFEKRYPNNWLSVFNGTGWTFNEIRQQFYFHQFYKKQPDLNYRNPEVRKEMKSVMEFWLNNGIDGFRIDAIPHIYEVENISLNEPPIGQNLNLSLHASLNHIYTKDQPETYDLVREWRNFVDEYAKNNNRDEIVLLTEAYTSLNNTLRYYQYGANVPFNFKFITDANSSSTPEQFKTIIDNWVQGTPQNDVPNWVKGNHDRVRVSTRYPGRADHMIMLEMILPGVAVTYYGEEIGMEDNTTIYKYDVRDGCRTPFQWDNSINAGFSKVNESTLEKEWLPVHSSYKNGLNLEQEKKDNISHYHLYTNLTALRKRDVLKEGKLVTEILNKNVLAIVRQNEKEAVSLLINFSKNNTVVNISKLVDEGNNKIYTSSINSKLTANELVNPMAIDIPGDSSVIITSGATIVNYSIMTFLFVVFISFFQR,val_WT_idx011101,alpha-d-lactose +val_WT_idx009461,val,N[C@@H](Cc1ccccc1)C(=O)O,MLLAQRRLISLGCRSKPIKTIYSSSKVLGLCTSAKMALKFKNAKRIEGLDSNVWVEFTKLAADPSVVNLGQGFPDISPPSYVKEELSKAAFIDNMNQYTRGFGHPALVKALSCLYGKIYQRQIDPNEEILVAVGAYGSLFNSIQGLVDPGDEVIIMVPFYDCYEPMVRMAGAVPVFIPLRSKPTDGMKWTSSDWTFDPRELESKFSSKTKAIILNTPHNPLGKVYTRQELQVIADLCVKHDTLCISDEVYEWLVYTGHTHVKIATLPGMWERTITIGSAGKTFSVTGWKLGWSIGPAHLIKHLQTVQQNSFYTCATPLQAALAEAFWIDIKRMDDPECYFNSLPKELEVKRDRMVRLLNSVGLKPIVPDGGYFIIADVSSLGADLSDMNSDEPYDYKFVKWMTKHKKLTAIPVSAFCDSKSKPHFEKLVRFCFIKKDSTLDAAEEIFRAWNSQKS,val_WT_idx009461,imp +val_WT_idx007501,val,[NH4+],MDKLRVAVVGYGNVGRYALEAVQAAPDMELVGVVRRKVLAATPPELTGVRVVTDISQLEGVQGALLCVPTRSVPEYAEAMLRRGIHTVDSYDIHGDLADLRRRLDPVAREHGAAAVISAGWDPGTDSIIRALLEFMAPKGITYTNFGPGMSMGHSVAVKAIPGVRDALSMTIPAGMGVHKRAVYVELEPGADFAEVERAIKTDPYFVRDETRVTQVESVSALMDVGHGVVMERKGVSGATHNQLFRFEMRINNPALTAQVMVAALRAAARQKPGCYTMIEIPVIDYLPGDREAWIRKLV,val_WT_idx007501,cephaloridine +val_MD_idx003250,val,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MYRLLNKTAVITGGNSGIGLATAKRFVAEGAYVFIVDRRRKELEQAAAEIGRNVTAVKADVTKLEDLDRLYAIVREQRGSIDVLFANSGAIEQKTLEEITPEHYDRTFDVNVRGLIFTVQKALPLLRDGGSVILTSSVAGVLGLQAHDTYSAAKAAVRSLARTWTTELKGRSIRVNAVSPGAIDTPIIENQVSTQEEADELRAKFAAATPLGRVGRPEELAAAVLFLASDDSSYVAGIELFVDGGLTQV,val_MD_idx003250,5-fluorotryptophan +val_MD_idx006140,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MAALRQPQVAELLAEARRAFREEFGAEPELAVSAPGRVNLIGEHTDYNQGLVLPMALELMTVLVGSPRKDGLVSLLTTSEGADEPQRLQFPLPTAQRSLEPGTPRWANYVKGVIQYYPAAPLPGFSAVVVSSVPLGGGLSSSASLEVATYTFLQQLCPDSGTIAARAQVCQQAEHSFAGMPCGIMDQFISLMGQKGHALLIDCRSLETSLVPLSDPKLAVLITNSNVRHSLASSEYPVRRRQCEEVARALGKESLREVQLEELEAARELVSKEGFRRARHVVGEIRRTAQAAAALRRGDYRAFGRLMVESHRSLRDDYEVSCPELDQLVEAALAVPGVYGSRMTGGGFGGCTVTLLEASAAPHAMRHIQEHYGGTATFYLSQAADGAKVLCL,val_MD_idx006140,3-phospho-d-glycerate +val_WT_idx014122,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MLDKIVIANRGEIALRILRACKELGIKTVAVHSSADRDLKHVLLADETVCIGPAPSVKSYLNIPAIISAAEITGAVAIHPGYGFLSENANFAEQVERSGFIFIGPKAETIRLMGDKVSAIAAMKKAGVPCVPGSDGPLGDDMDKNRAIAKRIGYPVIIKASGGGGGRGMRVVRGDAELAQSISMTRAEAKAAFSNDMVYMEKYLENPRHVEIQVLADGQGNAIYLAERDCSMQRRHQKVVEEAPAPGITPELRRYIGERCAKACVDIGYRGAGTFEFLFENGEFYFIEMNTRIQVEHPVTEMITGVDLIKEQLRIAAGQPLSIKQEEVHVRGHAVECRINAEDPNTFLPSPGKITRFHAPGGFGVRWESHIYAGYTVPPYYDSMIGKLICYGENRDVAIARMKNALQELIIDGIKTNVDLQIRIMNDENFQHGGTNIHYLEKKLGLQEK,val_WT_idx014122,s-adenosyl 3-(methylthio)propylamine +val_MD_idx005891,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MLRSSLLPFSYLYEKIINFRNTLYDKGFLKIKKLPVPVISVGNLSVGGSGKTSFVMYLADLLKDKRVCILSRGYKRKSKGTLIVSEYGNLKVSWEEAGDAPYLMAKLLPHVSVVASEDRYKGGLLALEKLSPEVFILDDGFQHRKLHRDLNILLLKKKDLKDRLLPAGNLREPLKEIRRADALVLTYQEVEPFEFFTGKPTFKMFREFCCLLNSDFEEVPFDILKEREVIAFSGLGDNGQFRKVLKNLGIKVKEFMSFPDHYDYSDFTPEEGEIYLTTPKDLIKLQGYENVFALNFKVKLEREEKLKKLIYRIFY,val_MD_idx005891,p65 +val_WT_idx004029,val,O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)CO,MAHRFPALTQEQKKELSEIAQSIVANGKGILAADESVGTMGNRLQRIKVENTEENRRQFREILFSVDSSINQSIGGVILFHETLYQKDSQGKLFRNILKEKGIVVGIKLDQGGAPLAGTNKETTIQGLDGLSERCAQYKKDGVDFGKWRAVLRIADQCPSSLAIQENANALARYASICQQNGLVPIVEPEVIPDGDHDLEHCQYVTEKVLAAVYKALNDHHVYLEGTLLKPNMVTAGHACTKKYTPEQVAMATVTALHRTVPAAVPGICFLSGGMSEEDATLNLNAINLCPLPKPWKLSFSYGRALQASALAAWGGKAANKEATQEAFMKRAMANCQAAKGQYVHTGSSGAASTQSLFTACYTY,val_WT_idx004029,malondialdehyde +val_WT_idx012566,val,O=C(O)/C=C/c1ccccc1,MRKLNPALEFRDFIQVLKDEDDLIEITEEIDPNLEVGAIMRKAYESHLPAPLFKNLKGASKDLFSILGCPAGLRSKEKGDHGRIAHHLGLDPKTTIKEIIDYLLECKEKEPLPPITVPVSSAPCKTHILSEEKIHLQSLPTPYLHVSDGGKYLQTYGMWILQTPDKKWTNWSIARGMVVDDKHITGLVIKPQHIRQIADSWAAIGKANEIPFALCFGVPPAAILVSSMPIPEGVSESDYVGAILGESVPVVKCETNDLMVPATSEMVFEGTLSLTDTHLEGPFGEMHGYVFKSQGHPCPLYTVKAMSYRDNAILPVSNPGLCTDETHTLIGSLVATEAKELAIESGLPILDAFMPYEAQALWLILKVDLKGLQALKTTPEEFCKKVGDIYFRTKVGFIVHEIILVADDIDIFNFKEVIWAYVTRHTPVADQMAFDDVTSFPLAPFVSQSSRSKTMKGGKCVTNCIFRQQYERSFDYITCNFEKGYPKGLVDKVNENWKRYGYK,val_WT_idx012566,l-aspartate +val_MD_idx005855,val,CC(=O)C(=O)[O-],MSSWDVSMSNHAGLVFSPIRTVSDNAKPSPSPKPIIKLSVGDPTLDKNLLTSAAQIKKLKEAIDSQECNGYFPTVGSPEAREAVATWWRNSFVHKEELKSTIVKDNVVLCSGGSHGILMAITAICDAGDYALVPQPGFPHYETVCKAYGIGMHFYNCRPENDWEADLDEIRRLKDDKTKLLIVTNPSNPCGSNFSRKHVEDIVRLAEELRLPLFSDEIYAGMVFKGKDPNATFTSVADFETTVPRVILGGTAKNLVVPGWRLGWLLYVDPHGNGPSFLEGLKRVGMLVCGPCTVVQAALGEALLNTPQEHLDQIVAKIEESAMYLYNHIGECIGLAPTMPRGAMYLMSRIDLEKYRDIKTDVEFFEKLLEEENVQVLPGTIFHAPGFTRLTTTRPVEVYREAVERIKAFCQRHAAV,val_MD_idx005855,cytarabine +val_WT_idx013152,val,CC(C)=CCC/C(C)=C\COP(=O)(O)OP(=O)(O)O,MIVGYRSTIITLSHPKLGNGKTISSNAIFQRSCRVRCSHSTTSSMNGFEDARDRIRESFGKLELSPSSYDTAWVAMVPSRHSLNEPCFPQCLDWIIENQREDGSWGLNPTHPLLLKDSLSSTLACLLALTKWRVGDEQIKRGLGFIETYGWAVDNKDQISPLGFEVIFSSMIKSAEKLDLNLPLNLHLVNLVKCKRDSTIKRNVEYMGEGVGELCDWKEMIKLHQRQNGSLFDSPATTAAALIYHQHDQKCYQYLNSIFQQHKNWVPTMYPTKVHSLLCLVDTLQNLGVHRHFKSEIKKALDEIYRLWQQKNEQIFSNVTHCAMAFRLLRMSYYDVSSDELAEFVDEEHFFATNGKYKSHVEILELHKASQLAIDHEKDDILDKINNWTRAFMEQKLLNNGFIDRMSKKEVELALRKFYTTSHLAENRRYIKSYEENNFKILKAAYRSPNINNKDLLAFSIHDFELCQAQHREELQQLKRWFEDYRLDQLGLAERYIHASYLFGVTVIPEPELSDARLMYAKYVMLLTIVDDHFESFASKDECFNIIELVERWDDYASVGYKSEKVKVFFSVFYKSIEELATIAEIKQGRSVKNHLINLWLELMKLMLMERVEWCSGKTIPSIEEYLYVTSITFCAKLIPLSTQYFLGIKISKDLLESDEICGLWNCSGRVMRILNDLQDSKREQKEVSINLVTLLMKSMSEEEAIMKIKEILEMNRRELLKMVLVQKKGSQLPQLCKDIFWRTSKWAHFTYSQTDGYRIAEEMKNHIDEVFYKPLNH,val_WT_idx013152,8-amino-8-demethyl-d-riboflavin +val_MD_idx003740,val,CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,MLLLGLLLLLPLLAGARLLWNWWKLRSLHLPPLAPGFLHLLQPDLPIYLLGLTQKFGPIYRLHLGLQDVVVLNSKRTIEEAMVKKWADFAGRPEPLTYKLVSRNYPDLSLGDYSLLWKAHKKLTRSALLLGIRDSMEPVVEQLTQEFCERMRAQPGTPVAIEEEFSLLTCSIICYLTFGDKIKDDNLMPAYYKCIQEVLKTWSHWSIQIVDVIPFLRFFPNPGLRRLKQAIEKRDHIVEMQLRQHKESLVAGQWRDMMDYMLQGVAQPSMEEGSGQLLEGHLHMAAVDLLIGGTETTANTLSWAVVFLLHHPEIQQRLQEELDHELGPGASSSRVPYKDRARLPLLNATIAEVLRLRPVVPLALPHRTTRPSSISGYDIPEGTVIIPNLQGAHLDETVWERPHEFWPDRFLEPGKNSRALAFGCGARVCLGEPLARLELFVVLTRLLQAFTLLPSGDALPSLQPLPHCSVILKMQPFQVRLQPRGMGAHSPGQSQ,val_MD_idx003740,l-tyrosine +val_MD_idx008348,val,CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O,MATSTETISSLAQPFVHLENPINSPLVKETIRPRNDTTITPPPTQWSYLCHPRVKEVQDEVDGYFLENWKFPSFKAVRTFLDAKFSEVTCLYFPLALDDRIHFACRLLTVLFLIEDVLEHMSFADGEAYNNRLIPISRGDVLPDRTKPEEFILYDLWESMRAHDAELANEVLEPTFVFMRAQTDRARLSIHELGHYLEYREKDVGKALLSALMRFSMGLRLSADELQDMKALEANCAKQLSVVNDIYSYDKEEEASRTGHKEGAFLCSAVKVLAEESKLGIPATKRVLWSMTREWETVHDEIVAEKIASPDGCSEAAKAYMKGLEYQMSGNEQWSKTTRRYN,val_MD_idx008348,chorismate +val_WT_idx006178,val,OC/C=C/c1ccccc1,MGFLAATLVSCAALASAASIPRPHAKRQVSQLRDDYDFVIVGGGTSGLTVADRLTEAFPAKNVLVIEYGDVHYAPGTFDPPTDWITPQPDAPPSWSFNSLPNPDMANTTAFVLAGQVVGGSSAVNGMFFDRASRHDYDAWTAVGGSGFEQSSHKWDWEGLFPFFQKSVTFTEPPADIVQKYHYTWDLSAYGNGSTPIYSSYPVFQWADQPLLNQAWQEMGINPVTECAGGDKEGVCWVPASQHPVTARRSHAGLGHYADVLPRANYDLLVQHQVVRVVFPNGPSHGPPLVEARSLADNHLFNVTVKGEVIISAGALHTPTVLQRSGIGPASFLDDAGIPVTLDLPGVGANLQDHCGPPVTWNYTEPYTGFFPLPSEMVNNATFKAEAITGFDEVPARGPYTLAGGNNAIFVSLPHLTADYGAITAKIRAMVADGTAASYLAADVRTIPGMVAGYEAQLLVLADLLDNPEAPSLETPWATSEAPQTSSVLAFLLHPLSRGSVRLNLSDPLAQPVLDYRSGSNPVDIDLHLAHVRFLRGLLDTPTMQARGALETAPGSAVADSDEALGEYVRSHSTLSFMHPCCTAAMLPEDRGGVVGPDLKVHGAEGLRVVDMSVMPLLPGAHLSATAYAVGEKAADIIIQEWMDKEQ,val_WT_idx006178,l-aspartate +val_WT_idx002488,val,NCCCC(=O)O,MNSNKELMQRRSQAIPRGVGQIHPIFADRAENCRVWDVEGREYLDFAGGIAVLNTGHLHPKVVAAVEAQLKKLSHTCFQVLAYEPYLELCEIMNQKVPGDFAKKTLLVTTGSEAVENAVKIARAATKRSGTIAFSGAYHGRTHYTLALTGKVNPYSAGMGLMPGHVYRALYPCPLHGISEDDAIASIHRIFKNDAAPEDIAAIVIEPVQGEGGFYASSPAFMQRLRALCDEHGIMLIADEVQSGAGRTGTLFAMEQMGVAPDLTTFAKSIAGGFPLAGVTGRAEVMDAVAPGGLGGTYAGNPIACVAALEVLKVFEQENLLQKANDLGQKLKDGLLAIAEKHPEIGDVRGLGAMIAIELFEDGDHNKPDAKLTAEIVARARDKGLILLSCGPYYNVLRILVPLTIEDAQIRQGLEIISQCFDEAKQ,val_WT_idx002488,methanol +val_MD_idx005512,val,CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MKTVAGKRLLYVMAADAEYGRHLAKLFTPLMIGVGPVEAAVNLASALAHLKLAGDMPDLVISLGSAGSAKLPQAEVYQVSSVSYRDMDASPIGFEKGVTPFLDLPETVELPFRVAGIDTASLSTGGNIVSGKAYERIEADMVDAETYACLRACQAVGVPLLGLRGISDGASELKHVGDWTQHLHVIDEKLAGAVARVERAVADGLLSPS,val_MD_idx005512,s-adenosyl-l-methionine +val_WT_idx002790,val,Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1,MSTEKLKHHKIIFVVGGPGSGKGTQCEKIVHKYGYTHLSTGDLLRAEVSSGSERGKKLQAIMEKGELVPLDTVLDMLRDAMLAKADTSKGFLIDGYPREVKQGEEFEKKIAPPTLLLYVDAGKETMVKRLLKRGETSGRVDDNEETIKKRLETYYKATEPVIAFYKGRGIVRQLNAEGTVDEVFQQVCSYLDKL,val_WT_idx002790,"2,6-dimethoxyphenol" +val_WT_idx009926,val,N=C(N)NCCC[C@H](N)C(=O)O,MHDESDEQWRVQWSAKPTEELWKSLQNGKSNSLLKKHLTLDRYNLLKDKKTSLGGTLAQCISSGSLHEGSKVGIYACDPEVYTDKNFAELFRCVIQDYHTGDANGNVKHPEPNFGTDEQIESLGDLDPSGYFVKSTRVRLARSHKSMPFPPAAKQDDFKKMEKLACERLSTLTGELAGTYYPLRGMDKATQKKMIDDHFLFRPDDNVLGDAGGYCCWDDGRGIFHNKEKTFLTWLNEEDHFRFISMQQGGNLGQVYKRLATAIKHVEEKMSFAKADGLGYLTFCPTNLGTTMRASVHVRVPLLSKDPQVLKDICAKYNLQPRGVDGEHSDSKGGVYDISNKRRLGLTEWEAVSEMKSGVLEIIKEEAKLTWSPQPIDELWNKISKSDSQSLMKKHLTQAVYDDLKNKKTSLRGTLAHCINSGCIHLGSKVGIYACDPEAYTVFENVFNNVIKEYHKVDSINHPEPTFGTPEQIKALENIDPEGNMVKSTRIRVARTLAGYPFAPACTSEDLENMQSESVKALATLTGELEGEYLPLAKMDEDKQKELIKDHFLFRPDDPVLRDAGGYKYWDNGRGIFINKTKTFLTWVNEEDHLRLISMQPGGDLGEVYRRLVKAINELEKKLKFAKRDGYGYLTFCPTNLGTTLRASVHMAIPNVCKEPKFKEVCEQYSIQPRGIDGEHSESKGGVYDLSNKRRLGLTEFAAVREMLDGVLKIKKWEEELAAAKK,val_WT_idx009926,beta-d-galacturonate +val_MD_idx005581,val,Nc1ccc(C(=O)[O-])cc1,METIQELILSEENKTNIAVLNLGTNDRRNAVLILETALHLVEKYLGKIINTSYLYETVPEYIVLDKKESCEKINKDCRIYDVNYINELMQNLEESKYEENKELIDKCEEYETFLKNGKVDNSILKEVNVENYLLECNNIIVKNDEIMKNNLSKYKDKYYTSYFYNLTVVVKTFVNDPLSMLVVIKYIEELMKRENVKEKEKFENRIIDIDILFFNDFTIFMKNIKLEKNMIYKILSKYIHLERDIKNGNDNMSKVNMDKDINLNNNNNIKKKNNNDIDCDCVDQKMNNHVNNKNYINSFRDPQEIINNMVDNIEFLSIPHVYTTHRYSILLCLNDMIPEYKHNVLNNTIRCLYNKYVSRMKEQYNINIKENNKRIYVLKDRISYLKEKTNIVGILNVNYDSFSDGGIFVEPKRAVQRMFEMINEGASVIDIGGESSAPFVIPNPKISERDLVVPVLQLFQKEWNDIKNKIVKCDAKPIISIDTINYNVFKECVDNDLVDILNDISACTNNPEIIKLLKKKNKFYSVVLMHKRGNPHTMDKLTNYDNLVYDIKNYLEQRLNFLVLNGIPRYRILFDIGLGFAKKHDQSIKLLQNIHVYDEYPLFIGYSRKRFISHCMNDQNVVINTQQKLHDEQQNENKNIVDKSHNWMFQMNYMRKDKDQLLYQKNICGGLAIASYSYYKKVDLIRVHDVLETKSVLDVLTKIDQV,val_MD_idx005581,diphosphate +val_WT_idx008286,val,Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](C)[C@@H](N)[C@H](O)[C@H]3O)O2)c(=O)nc1O,MAYLDEIQLKEMGFKSVGENVKISDKASFYGCDNISIGNNVRIDDFCVFSAGEGGIDIHDYIHIAVYSSIIGKGKVTISDYANISSRVSIYSSNEYYSGNYMSNPVVPSEYTNIHSGTVFIGKHVIIGCGSIVLPDVILHEGAAIGALSVVKEDCEAFTVNVGIPAKPISERSKKLLELESVFKPSAIGDNL,val_WT_idx008286,"3,5-dimethoxybenzaldehyde" +val_WT_idx012239,val,CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MRIIKPFAILTPQTIIQDKAVAFDKKIEAIDTVENLIKKYPNAAVEHDENSLLLPGFANPHLHLEFSANKATLQYGDFIPWLYSVIRHREDLLPLCDGACLEQTLSSIIQTGTTAIGAISSYGEDLQACIDSALKVVYFNEVIGSNAATADVMYASFLERFHQSKKHENERFKAAVAIHSPYSVHYILAKRALDIAKKYGSLVSVHFMESRAEREWLDKGSGEFAKFFKEFLNQTRPVNDTKSFLELFKELHTLFVHMVWANEEEIQTIASYNAHIIHCPISNRLLGNGVLDLEKIKSIPYAIATDGLSSNYSLNMYEELKAALFVHPNKEATTFAKELIIRATKAGYDALGFEGGEIAVGKDADMQLIDLPEGLTNVEDLYLHVILHTTKPKKVYIQGEEHVRE,val_WT_idx012239,3-hydroxypropionaldehyde +val_WT_idx003845,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,MAQTPAFDKPKVELHVHLDGSIKPETILYYGRRRGIALPANTAEGLLNVIGMDKPLTLPDFLAKFDYYMPAIAGCREAIKRIAYEFVEMKAKEGVVYVEVRYSPHLLANSKVEPIPWNQAEGDLTPDEVVALVGQGLQEGERDFGVKARSILCCMRHQPNWSPKVVELCKKYQQQTVVAIDLAGDETIPGSSLLPGHVQAYQEAVKSGIHRTVHAGEVGSAEVVKEAVDILKTERLGHGYHTLEDQALYNRLRQENMHFEICPWSSYLTGAWKPDTEHAVIRLKNDQANYSLNTDDPLIFKSTLDTDYQMTKRDMGFTEEEFKRLNINAAKSSFLPEDEKRELLDLLYKAYGMPPSASAGQNL,val_WT_idx003845,nadph +val_MD_idx005141,val,CC(=O)OP(=O)(O)O,MVTFLEKISERAKKLNKTIALPETEDIRTLQAAAKILERGIADIVLVGNEADIKALAGDLDLSKAKIVDPKTYEKKDEYINAFYELRKHKGITLENAAEIMSDYVYFAVMMAKLGEVDGVVSGAAHSSSDTLRPAVQIVKTAKGAALASAFFIISVPDCEYGSDGTFLFADSGMVEMPSVEDVANIAVISAKTFELLVQDVPKVAMLSYSTKGSAKSKLTEATIASTKLAQELAPDIAIDGELQVDAAIVPKVAASKAPGSPVAGKANVFIFPDLNCGNIAYKIAQQLAKAEAYGPITQGLAKPINDLSRGCSDEDIVGAVAITCVQAAAQDK,val_MD_idx005141,sucrose +val_MD_idx005432,val,OC[C@@H]1CC[C@H](n2cnc3c(O)ncnc32)O1,MENGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYGEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMMEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGMSTVPEVIVARHCGLRVFGFSLITNKVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLPDKAS,val_MD_idx005432,phosphoenolpyruvate +val_WT_idx004331,val,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2[nH]1,MGSSEKNGTAYGEYTYAELEREQYWPSEKLRISITGAGGFIGSHIARRLKSEGHYIIASDWKKNEHMTEDMFCHEFHLVDLRVMDNCLKVTNGVDHVFNLAADMGGMGFIQSNHSVIMYNNTMISFNMLEAARINGVKRFFYASSACIYPEFKQLETNVSLKESDAWPAEPQDAYGLEKLATEELCKHYTKDFGIECRVGRFHNIYGPFGTWKGGREKAPAAFCRKAQTSTDRFEMWGDGLQTRSFTFIDECVEGVLRLTKSDFREPVNIGSDEMVSMNEMAEIILSFEDRELPIHHIPGPEGVRGRNSDNTLIKEKLGWAPTMKLKDGLRFTYFWIKEQIEKEKTQGVDIAGYGSSKVVSTQAPVQLGSLRAADGKE,val_WT_idx004331,nad+ +val_MD_idx005642,val,O=[N+]([O-])c1ccc(Cl)c2nonc12,MAADKGVKVFGMWASPMAIRVEWALRLKGVDYEYVDEDLANKSEALLRHNPVTKKVPVLVHDGKPLAESTVIVEYIDEAWKHGYPIMPSDPFDRAQARFWARFAEEKCNAALYPIFMTTGEEQRKLVHEAQQCLKTLETALEGKKFFGGDAFGYLDIVTGWAAYWLPVIEEACGVEVVTDEALPLMKAWFDRVLAVDAVKAVLPPRDKLVALNKARREQILSA,val_MD_idx005642,thymidine +val_MD_idx006904,val,CC(O)=N[C@H]1[C@H](Oc2ccc3c(C)cc(=O)oc3c2)O[C@H](CO)[C@@H](O)[C@@H]1O,MKRKMLKRLLTSAFACMFIANGLITTTVRAVGPKTGEENQVLVPNLNPTPENLEVVGDGFKITSSINLVGEEEADENAVNALREFLTANNIEINSENDPNSTTLIIGEVDDDIPELDEALNGTTAENLKEEGYALVSNDGKIAIEGKDGDGTFYGVQTFKQLVKESNIPEVNITDYPTVSARGIVEGFYGTPWTHQDRLDQIKFYGENKLNTYIYAPKDDPYHREKWREPYPESEMQRMQELINASAENKVDFVFGISPGIDIRFDGDAGEEDFNHLITKAESLYDMGVRSFAIYWDDIQDKSAAKHAQVLNRFNEEFVKAKGDVKPLITVPTEYDTGAMVSNGQPRAYTRIFAETVDPSIEVMWTGPGVVTNEIPLSDAQLISGIYNRNMAVWWNYPVTAYFKGKLALGPMHGLDKGLNQYVDFFTVNPMEHAELSKISIHTAADYSWNMDNYDYDKAWNRAIDMLYGDLAEDMKVFANHSTRMDNKTWAKSGREDAPELRAKMDELWNKLSSKEDASALIEELYGEFARMEEACNNLKANLPEVALEECSRQLDELITLAQGDKASLDMIVAQLNEDTEAYESAKEIAQNKLNTALSSFAVISEKVAQSFIQEALSFDLTLINPRTVKITASSEETSGENAPASFASDGDMNTFWHSKWSSPAHEGPHHLTLELDNVYEINKVKYAPRQDSKNGRITGYKVSVSLDGENFTEVKTGTLEDNAAIKFIEFDSVDAKYVRLDVTDSVSDQANGRGKFATAAEVNVHGKLKENAEVTGSVSLEALEEVQVGENLEVGVGIDELVNAEAFAYDFTLNYDENAFEYVEAISDDGVFVNAKKIEDGKVRVLVSSLTGEPLPAKEVLAKVVLRAEAKAEGSNLSVTNSSVGDGEGLVHEIAGTEKTVNIIEGTSPEIVVNPVRDFKASEINKKNVTVTWTEPETTEGLEGYILYKDGKKVAEIGKDETSYTFKKLNRHTIYNFKIAAKYSNGEVSSKESLTLRTAR,val_MD_idx006904,"1,4-dithiothreitol" +val_WT_idx001097,val,COc1cccc(OC)c1O,MQRRDFLKLTAAVGMASALPLWSRAVFAASRPALPIPSLLAADARNRIALRIQAGKTRFGALNATTWGYNGSLLGPALQLTQGKTVTVDITNQLAEETTLHRHGLEVPGEVDGGPQGVIAPGATRTVSFTPTQRAATCWFHPHQHGSTGRQVAMGLAGLVLIEDEESGRLLLPKQWGIDDVPVIVQDKKFTAAGEIDYQLDVMSAAVGWFGDTLLTNGALYPEHAAPRGWLRLRLLNGCNARSLNFATSDKRPLYVVASDGGLLAEPVKVDELPVLMGERFEVLVDTSDGKPFDLVTLPVSQMGMAVAPFDKPQPVLRVQPLVIPASGKLLDTLAALPALPSLTGLTQRQLQLSMDPMLDRMGLQALMEKYGDQAMAGMDHGMMGHGDMSDMGNMHHGDMSMNHGSGMEHGMSSGKGFDFHNANRINGKAFDMNEPMFAAARGQYERWVISGKGDMMLHPFHIHGTQFRILSENGKPPAAHRRGWKDTVRVEGDVSEVLVKFDHPAPKEFAYMAHCHLLEHEDTGMMLGFTV,val_WT_idx001097,nadph +val_WT_idx005173,val,OC1OC[C@@H](O)[C@@H](O)[C@H]1O,MSIKLNSGYEMPLVGFGCWKVDNATCADTVYNAIKVGYRLFDAAMDYGNCKEIGEGINRALDEGLVARDELFITSKLWNSYHDPKNVELALKKVLSDMKLDYIDLFLIHFPIAFKFVPFEEKYPPAFYCGDGDNFHYEDVPLLETWKAMEKLTKGGKAKSIGISNFSAALIYDLLRGAEIKPAVLQIEHHPYLQQPRLIEYVQSQGIAITAYSSFGPQSFLELKHSKALDTPTLFEHKTITSIADKYKKTPAQVLLRWASQRDIAIIPKSNNPDRLLQNLEVNDFNLSKEDFDEISKLDQDLRFNNPWDWDTKNRIPIFA,val_WT_idx005173,udpglucuronate +val_WT_idx002220,val,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS,MSTPSVHCLKPSPLHLPSGIPGSPGRQRRHTLPANEFRCLTPEDAAGVFEIEREAFISVSGNCPLNLDEVQHFLTLCPELSLGWFVEGRLVAFIIGSLWDEERLTQESLALHRPRGHSAHLHALAVHRSFRQQGKGSVLLWRYLHHVGAQPAVRRAVLMCEDALVPFYQRFGFHPAGPCAIVVGSLTFTEMHCSLRGHAALRRNSDR,val_WT_idx002220,nadp+ +val_WT_idx010129,val,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O,MTNPSNSNLQALREELCTPGLDQGHLFEGWPETVDECNERQIALLTDLYMFSNMYPGGVAQYIRNGHELLARESEEVDFAALEMPPLIFEAPSLHRRTAERTALENAGTAMLCKTVFVLVAGGLGERLGYSSIKVSLPVETATNTTYLAYYLRWAQRVGGKEVPFVIMTSDDTHDRTLQLLRELQLEVPNLHVLKQGQVFCFADSAAHLALDETGKLLRKPHGHGDVHSLIYNATVKRDVVPDSGDGTATAQPLVNDWLAAGYESIVFIQDTNAGATITIPISLALSAEHSLDMNFTCIPRVPKEPIGLLCRTKKNSGDPWLVANVEYNVFAEVSRALNKDGGDEVSDPTGFSPFPGSVNTLVFKLSSYVDRLRESHGIVPEFINPKYSDETRRSFKKPARIESLMQDIALLFSEDDYRVGGTVFERFSYQPVKNSLEEAAGLVAQGNGAYCAATGEAAFYELQRRRLKAIGLPLFYSSQPEVTVAKDAFGVRLFPIIVLDTVCASSGSLDDLARVFPTPEKVHIDQHSTLIVEGRVIIESLELYGALTIRGPTDSMALPHVVRNAVVRNAGWSVHAILSLCAGRDSRLSEVDRIRGFVLKKTAMAVMDCNTKGESEAGAPSGAADPAKL,val_WT_idx010129,alpha-tetralone +val_MD_idx004355,val,N[C@H](CCC[C@H](N)C(=O)O)C(=O)O,MDKLRVAVVGYGNLGRYALEAVQAAPDMELVGVVRRKVLAATPPELTGVRVVTDISQLEGVQGALLCVPTRSVPEYAEAMLRRGIHTVDSYDIHGDLADLRRRLDPVAREHGAAAVISAGWDPGTDSIIRALLEFMAPKGITYTNFGPGMSMGHSVAVKAIPGVRDALSMTIPAGMGVHKRAVYVELEPGADFAEVERAIKTDPYFVRDETRVTQVESVSALMDVGHGVVMERKGVSGATHNQLFRFEMRINNPALTAQVMVAALRAAARQKPGCYTMIEIPVIDYLPGDREAWIRKLV,val_MD_idx004355,l-histidine +val_MD_idx002474,val,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MSTKYIFVTGGGTSSMGKGIVAASLGRLLKNRGLKVTVQKFDPYLNIDPGTMSPYQHGEVFVTDDGAETDLDLGHYERFIDINLNKYSNVTSGKVYSEILRKERKGEYLGATVQMVPHVTNMLKEKIKRAATTTDADIIITEVGGTVGDMESLPFIEALRQMKAEVGADNVMYIHTVPILHLRAAGELKTKIAQNATKTLREYGIQANMLVLRSEVPITTEMRDKIAMFCDVAPEAVIQSLDVEHLYQIPLNLQAQNMDQIVCDHLKLDAPKADMTEWSAMVDHVMNLKKKVKIALVGKYVELPDAYISVTEALKHAGYSSDAEVDINWVNANDVTDENVAELVGDAAGIIVPGGFGHRGTQGKIAAIKYARENDVPMLGICLGMQLTAVEFARNVLGLEGAHSFELDPETKYPVIDIMRDQVDVEDMGGTLRLGLYPAKLKNGSRAKAAYNDAEVVQRRHRHRYEFNNKFREDFEKAGFVFSGVSPDNRLVEIVELSDKKFFVACQYHPELQSRPNRPEELYTEFIRVAVENSK,val_MD_idx002474,ammonium sulfate +val_WT_idx006310,val,O=C(CO)[C@H](O)[C@@H](O)[C@H](O)CO,MLPRVTKLNSRLLSLALLGIQIARGAITYQHPDDLPSGVDYDFIVAGGGTAGLVVASRLSENSNWKVLVIEAGPSNKDAFVTRVPGLASTLGAGSPIDWNYTTIPQDGLDGRSLDYPRAKILGGCSTHNGMVYTRGSKDDWNSWAGIIGDQGLGWDSILPAIKKAEKFTQDFTDQSVKGHIDPSVHGFDGKLSVSAAYSNISFNDLLFETTKELNAEFPFKLDMNDGKPIGLGWTQYTIDNHAERSSSATSYLESTGDNVHVLVNTLVTRVLSASGNGTDFRKVEFAVDANSPKKQLEAKKEVIVAGGVIASPQILMNSGIGERKVLQAVGIDTLIDNPSVGKNLSDQGATSVMFDTTLPSTDFDVDAALTEWTNSHTGPLARGARLNHLTFVRLPDDKLNGQDPSSGKNSPHIEFQFAQITPQVPTLGVPKQAPLPAANSYRLLLQLAVVNLYSISRGSISLSDNNPFTYPLIDLNMFKEDIDIAILREGIRSAGRMFSSKAFKNSVNKFVYPPADATSDEDLDAFLRSSTFSYVHGVGTLSMSPKGASWGVVNPDFKVKGTSGLRVVDASVIPHAPAAHTQLPVYAFAEYASALIAKSYN,val_WT_idx006310,alpha-d-glucose 1-phosphate +val_MD_idx008141,val,CC(O)=N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(O)(C(=O)O)C[C@@H]1O,MATNLRGVMAALLTPFDQQQALDKASLRRLVQFNIQQGIDGLYVGGSTGEAFVQSLSEREQVLEIVAEEAKGKIKLIAHVGCVSTAESQQLAASAKRYGFDAVSAVTPFYYPFSFEEHCDHYRAIIDSADGLPMVVYNIPALSGVKLTLDQINTLVTLPGVGALKQTSGDLYQMEQIRREHPDLVLYNGYDEIFASGLLAGADGGIGSTYNIMGWRYQGIVKALKEGDNQTAQKLQTECNKVIDLLIKTGVFRGLKTVLHYMDVVSVPLCRKPFGPVDEKYLPELKALAQQLMQERG,val_MD_idx008141,idp +val_WT_idx013753,val,O=C(/C=C/c1ccc(O)cc1)c1c(O)cc(O)cc1O,MAFPSVTSVTVENVTFPPTVKPPCSPNTFFLAGAGVRGLQIHHAFVKFTAICIYLQYDALSFLSVKWKTKSTHQLTESDQFFSDIVTGPFEKFMQVTMIKPLTGQQYSEKVAENCVAIWRSLGIYTDSEAEAIDKFLSVFKDLTFPPGSSILFTVSPNGSLTISFSGDETIPEVTSAVIENKLLSEAVLESMIGKNGVSPAAKQSLASRLSHLFKEPGVCDPQSHK,val_WT_idx013753,vanillin +val_WT_idx010956,val,O=C=S,MEKSNTDALLENNRLYAGGQATHRPGHPGMQPIQPSRRVAVVACMDARLDVEDLLGLQTGEAHIIRNAGGVINEDAIRCLIISHHLLNTHEIILVHHTRCGMLAFTDDLLRAGLEGDAAAEKLIGQATGRAFVSAGKASASPAAFQAFRGPPEPLDAPRSDASTERIAADVRRGLSIILNHPWLPTAGPDAITVRGFIYDVDTGRLEEVSYPGPMGGFG,val_WT_idx010956,o2 +val_WT_idx006927,val,O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21,MATLFLTILLATVLFLILRIFSHRRNRSHNNRLPPGPNPWPIIGNLPHMGTKPHRTLSAMVTTYGPILHLRLGFVDVVVAASKSVAEQFLKIHDANFASRPPNSGAKHMAYNYQDLVFAPYGHRWRLLRKISSVHLFSAKALEDFKHVRQEEVGTLTRELVRVGTKPVNLGQLVNMCVVNALGREMIGRRLFGADADHKADEFRSMVTEMMALAGVFNIGDFVPSLDWLDLQGVAGKMKRLHKRFDAFLSSILKEHEMNGQDQKHTDMLSTLISLKGTDLDGDGGSLTDTEIKALLLNMFTAGTDTSASTVDWAIAELIRHPDIMVKAQEELDIVVGRDRPVNESDIAQLPYLQAVIKENFRLHPPTPLSLPHIASESCEINGYHIPKGSTLLTNIWAIARDPDQWSDPLAFKPERFLPGGEKSGVDVKGSDFELIPFGAGRRICAGLSLGLRTIQFLTATLVQGFDWELAGGVTPEKLNMEESYGLTLQRAVPLVVHPKPRLAPNVYGLGSG,val_WT_idx006927,"7-o-beta-d-glucosyl-5,7,4'-trihydroxyflavone" +val_MD_idx002131,val,O=P(O)(O)OC[C@@H](O)[C@@H](O)c1c[nH]c2ccccc12,MERYESLFAQLKERKEGAFVPFVTLGDPGIEQSLKIIDTLIEAGADALELDIPFSDPLADGPTIQNATLRAFAAGVTPAQCFEMLALIRQKHPTIPIGLLMYANLVFNKGIDEFYAQCEKVGVDSVLVADVPVEESAPFRQAALRHNVAPIFICPPNADDDLLRQIASYGRGYTYLLSRAGVTGAENRAALPLNHLVAKLKEYNAAPPLQGFGISAPDQVKAAIDAGAAGAISGSAIVKIIEQHINEPEKMLAALKVFVQPMKAATRS,val_MD_idx002131,mn2+ +val_WT_idx009439,val,CCCC(=O)C(=O)O,MNYARFITAASAARNPSPIRTMTDILSRGPKSMISLAGGLPNPNMFPFKTAVITVENGKTIQFGEEMMKRALQYSPSAGIPELLSWLKQLQIKLHNPPTIHYPPSQGQMDLCVTSGSQQGLCKVFEMIINPGDNVLLDEPAYSGTLQSLHPLGCNIINVASDESGIVPDSLRDILSRWKPEDAKNPQKNTPKFLYTVPNGNNPTGNSLTSERKKEIYELARKYDFLIIEDDPYYFLQFNKFRVPTFLSMDVDGRVIRADSFSKIISSGLRIGFLTGPKPLIERVILHIQVSTLHPSTFNQLMISQLLHEWGEEGFMAHVDRVIDFYSNQKDAILAAADKWLTGLAEWHVPAAGMFLWIKVKGINDVKELIEEKAVKMGVLMLPGNAFYVDSSAPSPYLRASFSSASPEQMDVAFQVLAQLIKESL,val_WT_idx009439,hydrogencarbonate +val_WT_idx001482,val,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MKLEGKKVTVHDMTLRDGMHPKRHQMTLEQMKSIACGLDAAGIPLIEVTHGDGLGGSSVNYGFPAHSDEEYLGAVIPLMKQAKVSALLLPGIGTVEHLKMAKDLGVNTIRVATHCTEADVSEQHITQSRKLGLDTVGFLMMAHMASPEKLVSQALLMQGYGANCIYVTDSAGYMLPDDVKARLSAVRAALKPETELGFHGHHNLAMGVANSIAAIEAGATRIDAAAAGLGAGAGNTPMEVFIAVCARMGIETGVDVFKIQDVAEDLVVPIMDHVIRIDRDSLTLGYAGVYSSFLLFAKRASAKYGVPARDILVELGRRGMVGGQEDMIEDTAMTMARERGLTLTAA,val_WT_idx001482,nadp+ +val_MD_idx005972,val,CC(O)=N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O,MATESPATRRVQVAEHPRLLKLKEMFNSKFGSIPKFYVRAPGRVNIIGEHIDYCGYSVLPMAVEQDVLIAVEPVKTYALQLANTNPLYPDFSTSANNIQIDKTKPLWHNYFLCGLKGIQEHFGLSNLTGMNCLVDGNIPPSSGLSSSSALVCCAGLVTLTVLGRNLSKVELAEICAKSERYIGTEGGGMDQSISFLAEEGTAKLIEFSPLRATDVKLPSGAVFVIANSCVEMNKAATSHFNIRVMECRLAAKLLAKYKSLQWDKVLRLEEVQAKLGISLEEMLLVTEDALHPEPYNPEEICRCLGISLEELRTQILSPNTQDVLIFKLYQRAKHVYSEAARVLQFKKICEEAPENMVQLLGELMNQSHMSCRDMYECSCPELDQLVDICRKFGAQGSRLTGAGWGGCTVSMVPADKLPSFLANVHKAYYQRSDGSLAPEKQSLWATKPGGGALVLLEA,val_MD_idx005972,atp +val_WT_idx006516,val,Oc1ccccc1O,MNVKISHTAEVQNFLEEASGLHNDAGNPRTKALIYRILRDSVNIIEDLAVTPEEFWKAVNYLNVLGARQEAGLVVAGLGLEHYLDLLMDAEDEQAGKSGGTPRTIEGPLYVAGAPLSEGEARLDDGVDPGVTLFMQGRVFNTAGEPLAGAVVDVWHANTGGTYSYFDPAQSEFNLRRRIVTDADGRYRFRSIVPSGYGCPPDGPTQQLLDQLGRHGQRPAHVHFFISAPDHRHLTTQINLDGEKYLHDDFAYATRDELIAKITFSDDQQRAAAYGVSGRFAEIEFDFTLQSSAQPEEQQRHERVRALED,val_WT_idx006516,vinyl propionate +val_WT_idx003275,val,O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO,MSRKLIKYLPLLVLASSVLSGCSNNVSSIKIDRFNNISAVNGPGEEDTWASAQKQGVGTANNYVSKVWFTLANGAISEVYYPTIDTADVKEIKFIVTDGKSFVSDETKDTISKVEKFTDKSLGYKLVNTDKKGRYRITKEIFTDVKRNSLIMKAKFEALEGSIHDYKLYLAYDPHIKNQGSYNEGYVIKANNNEMLMAKRDNVYTALSSNIGWKGYSIGYYKVNDIMTDLDENKQMTKHYDSARGNIIEGAEIDLKKNSQFEIVLSFGNSEDEAVKASIETLSENYDSLKSAYIDEWEKYCNSLNNFNGKANSLYYNSMMILKASEDKTNKGAYIASLSIPWGDGQGDDNTGGYHLVWSRDLYHVANAFIAAGDVDSANRSLDYLAKVVKDNGMIPQNTWISGKPYWTGIQLDEQADPIILSYRLRRYDLYDSLVKPLADFIIKMGPKTGQERWEEIGGYSPATMAAEVAGLTCAAYIAEQNKDYESAQKYQEKADNWQKLIDNLTYTEHGPLENGQYYIRIAGLPDPNADFTISIANGGGVYDQKEIVDPSFLELVRLGVKSPDDPKILNTLRVVDSTIKVDTPKGPSWYRYNHDGYGEPSKTELYHGAGKGRLWPLLTGERGMYEIAAGKDATPYLKAMENFANEGGIISEQVWEDTGLPTDSASPLNWAHAEYVVLFPSNIEHKVLDMPDIVYKRYVAK,val_WT_idx003275,linoleate +val_MD_idx008218,val,CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O,MPNHQNMLDNQTILITGGTGSFGKCFVRKVLDTTNAKKIIVYSRDELKQSEMAMEFNDPRMRFFIGDVRDLERLNYALEGVDICIAAAALKHVPIAEYNPLECIKTNIMGASNVINACLKNAISQVIALSTDKAANPINLYGATKLCSDKLFVSANNFKGSSQTQFSVVRYGNVVGSRGSVVPFFKKLVQNKASEIPITDIRMTRFWITLDEGVSFVLKSLKRMHGGEIFVPKIPSMKMTDLAKALAPNTPTKIIGIRPGEKLHEVMIPKDESHLALEFEDFFIIQPTISFQTPKDYTLTKLHEKGQKVAPDFEYSSHNNNQWLEPDDLLKLL,val_MD_idx008218,4-hydroxyphenylacetate +val_WT_idx002508,val,O=CC(=O)O,MNYARFITAASAARNPSPIRTMTDILSRGPKSMISLAGGLPNPNMFPFKTAVITVENGKTIQFGEEMMKRALQYSPSAGIPELLSWLKQLQIKLHNPPTIHYPPSQGQMDLCVTSGSQQGLCKVFEMIINPGDNVLLDEPAYSGTLQSLHPLGCNIINVASDESGIVPDSLRDILSRWKPEDAKNPQKNTPKFLYTVPNGNNPTGNSLTSERKKEIYELARKYDFLIIEDDPYYFLQFNKFRVPTFLSMDVDGRVIRADSFSKIISSGLRIGFLTGPKPLIERVILHIQVSTLHPSTFNQLMISQLLHEWGEEGFMAHVDRVIDFYSNQKDAILAAADKWLTGLAEWHVPAAGMFLWIKVKGINDVKELIEEKAVKMGVLMLPGNAFYVDSSAPSPYLRASFSSASPEQMDVAFQVLAQLIKESL,val_WT_idx002508,"1,4-benzoquinone" +val_MD_idx007230,val,CCCCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1,MRIIMPVEFSRIVRDVERLIAVEKYSLQGVVDGDKLLVVGFSEGSVNAYLYDGGETVKLNREPINSVLDPHYGVGRVILVRDVSKGAEQHALFKVNTSRPGEEQRLEAVKPMRILSGVDTGEAVVFTGATEDRVALYALDGGGLRELARLPGFGFVSDIRGDLIAGLGFFGGGRVSLFTSNLSSGGLRVFDSGEGSFSSASISPGMKVTAGLETAREARLVTVDPRDGSVEDLELPSKDFSSYRPTAITWLGYLPDGRLAVVARREGRSAVFIDGERVEAPQGNHGRVVLWRGKLVTSHTSLSTPPRIVSLPSGEPLLEGGLPEDLRRSIAGSRLVWVESFDGSRVPTYVLESGRAPTPGPTVVLVHGGPFAEDSDSWDTFAASLAAAGFHVVMPNYRGSTGYGEEWRLKIIGDPCGGELEDVSAAARWARESGLASELYIMGYSYGGYMTLCALTMKPGLFKAGVAGASVVDWEEMYELSDAAFRNFIEQLTGGSREIMRSRSPINHVDRIKEPLALIHPQNDSITPLKPLLRLMGELLARGKTFEAHIIPDAGHAINTMEDAVKILLPAVFFLATQRERR,val_MD_idx007230,n-acetyl-l-glutamine +val_WT_idx003438,val,COC(=O)Cc1ccccc1,MKNRNRMIVNCVTASLMYYWSLPALAEQSSSEIKIVRDEYGMPHIYANDTWHLFYGYGYVVAQDRLFQMEMARRSTQGTVAEVLGKDFVKFDKDIRRNYWPDAIRAQIAALSPEDMSILQGYADGMNAWIDKVNTNPETLLPKQFNTFGFTPKRWEPFDVAMIFVGTMANRFSDSTSEIDNLALLTALKDKYGVSQGMAVFNQLKWLVNPSAPTTIAVQESNYPLKFNQQNSQTAALLPRYDLPAPMLDRPAKGADGALLALTAGKNRETIAAQFAQGGANGLAGYPTTSNMWVIGKSKAQDAKAIMVNGPQFGWYAPAYTYGIGLHGAGYDVTGNTPFAYPGLVFGHNGVISWGSTAGFGDDVDIFAERLSAEKPGYYLHNGKWVKMLSREETITVKNGQAETFTVWRTVHGNILQTDQTTQTAYAKSRAWDGKEVASLLAWTHQMKAKNWQEWTQQAAKQALTINWYYADVNGNIGYVHTGAYPDRQSGHDPRLPVPGTGKWDWKGLLPFEMNPKVYNPQSGYIANWNNSPQKDYPASDLFAFLWGGADRVTEIDRLLEQKPRLTADQAWDVIRQTSRQDLNLRLFLPTLQAATSGLTQSDPRRQLVETLTRWDGINLLNDDGKTWQQPGSAILNVWLTSMLKRTVVAAVPMPFDKWYSASGYETTQDGPTGSLNISVGAKILYEAVQGDKSPIPQAVDLFAGKPQQEVVLAALEDTWETLSKRYGNNVSNWKTPAMALTFRANNFFGVPQAAAEETRHQAEYQNRGTENDMIVFSPTTSDRPVLAWDVVAPGQSGFIAPDGTVDKHYEDQLKMYENFGRKSLWLTKQDVEAHKESQEVLHVQR,val_WT_idx003438,l-tryptophan +val_WT_idx001657,val,[Fe+3].c1cc[cH-]c1.c1cc[cH-]c1,MFLLKIKKERMKRMDFSLTREQEMLKKLARQFAEIELEPVAEEIDREHVFPAENFKKMAEIGLTGIGIPKEFGGSGGGTLEKVIAVSEFGKKCMASASILSIHLIAPQAIYKYGTKEQKETYLPRLTKGGELGAFALTEPNAGSDAGAVKTTAILDSQTNEYVLNGTKCFISGGGRAGVLVIFALTEPKKGLKGMSAIIVEKGTPGFSIGKVESKMGIAGSETAELIFEDCRVPAANLLGKEGKGFKIAMEALDGARIGVGAQAIGIAEGAIDLSVKYVHERIQFGKPIANLQGIQWYIADMATKTAAARALVEFAAYLEDAGKPFTKESAMCKLNASENARFVTNLALQIHGGYGYMKDYPLERMYRDAKITEIYEGTSEIHKVVIAREVMKR,val_WT_idx001657,nadh +val_WT_idx007506,val,N[C@H](CCC[C@H](N)C(=O)O)C(=O)O,MGEKIRVAIVGYGNIGRYALDAIKAAPDMELAGVVRRSSSLGDKPAELADVPVVGSIKELTGVKVALLCTPTRSVPEYAREILALGINTVDSYDIHGQLADLRLELDKVAKEHNAVAVISAGWDPGTDSMVRCMFEFMAPKGITYTNFGPGMSMGHSVAVKAVKGVKNALSMTIPLGTGVHRRMVYVELEPGADFAQVEKAVKTDPYFVKDETHVIQVEDVDALIDMGHGVLMERKGVSGGTHNQLLSFSMRINNPALTAQIMVASARASVKQKPGAYTMIQIPIIDYMYGDPDEIIRQLV,val_WT_idx007506,cephaloridine +val_MD_idx000262,val,O=C(O)CC(C(=O)O)C(O)C(=O)O,MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGQHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL,val_MD_idx000262,ethanol +val_MD_idx007967,val,CC(=O)C(=O)[O-],MASVHGTTYELLRRQGIDTVFGNPGSNELPFLKDFPEDFRYILALQEACVVGIADGYAQASRKPAFINLHSAAGTGNAMGALSNAWNSHSPLIVTAGQQTRAMIGVEALLTNVDAANLPRPLVKWSYEPASAAEVPHAMSRAIHMASMAPQGPVYLSVPYDDWDKDADPQSHHLFDRHVSSSVRLNDQDLDILVKALNSASNPAIVLGPDVDAANANADCVMLAERLKAPVWVAPSAPRCPFPTRHPCFRGLMPAGIAAISQLLEGHDVVLVIGAPVFRYHQYDPGQYLKPGTRLISVTCDPLEAARAPMGDAIVADIGAMASALANLVEESSRQLPTAAPEPAKVDQDAGRLHPETVFDTLNDMAPENAIYLNESLSTTAQMWQRLNMRNPGSYYFCAAGGLGFALPAAIGVQLAEPERQVIAVIGDGSANYSISALWTAAQYNIPTIFVIMNNGTYGYLRWFAGVLEAENVPGLDVPGIDFRALAKGYGVQALKADNLEQLKGSLQEALSAKGPVLIEVSTVSPVK,val_MD_idx007967,diphospho-myo-inositol pentakisphosphate +val_WT_idx000123,val,CCCCCC(C)O,MDLTNKNVIFVAALGGIGLDTSRELVKRNLKNFVILDRVENPTALAELKAINPKVNITFHTYDVTVPVAESKKLLKKIFDQLKTVDILINGAGILDDHQIERTIAINFTGLVNTTTAILDFWDKRKGGPGGIIANICSVTGFNAIHQVPVYSASKAAVVSFTNSLAKLAPITGVTAYSINPGITRTPLVHTFNSWLDVEPRVAELLLSHPTQTSEQCGQNFVKAIEANKNGAIWKLDLGTLEAIEWTKHWDSHI,val_WT_idx000123,nad+ +val_MD_idx001896,val,O=C(O)C1=C(/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12,MKKNTLLKVGLCVGLLGTIQFVSTISSVQASQKVEKTVIKNETGTISISQLNKNVWVHTELGSFNGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFQKRVTDVIITHAHAERIGGIKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQTVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYNILVGGCLVKSTSAKDLGNVADAYVNEWSTSIENVLKRYRNINAVVPGHGEVGDKGLLLHTLDLLK,val_MD_idx001896,nad+ +val_MD_idx005305,val,COc1cc(C=O)ccc1O,MEHTPHIAMVPTPGMGHLIPLVEFAKRLVLRHNFGVTFIIPTDGPLPKAQKSFLDALPAGVNYVLLPPVSFDDLPADVRIETRICLTITRSLPFVRDAVKTLLATTKLAALVVDLFGTDAFDVAIEFKVSPYIFYPTTAMCLSLFFHLPKLDQMVSCEYRDVPEPLQIPGCIPIHGKDFLDPAQDRKNDAYKCLLHQAKRYRLVEGIMVNTFNDLEPGPLKALQEEDQGKPPVYPIGPLIRADSSSKVDDCECLKWLDDQPRGSVLFISFGSGGAVSHNQFIELALGLEMSEQRFLWVVRSPNDKIANATYFSIQNQNDALAYLPEGFLERTKGRCLLVPSWAPQTEILSHGSTGGFLTHCGWNSILESVVNGVPLIAWPLYAEQKMNAVMLTEGLKVALRPKAGENGLIGRVEIANAVKGLMEGEEGKKFRSTMKDLKDAASRALSDDGSSTKALAELACKWENKISST,val_MD_idx005305,"7-chloro-4-nitrobenzo-2-oxa-1,3-diazole" +val_WT_idx012942,val,C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,MIHMTLEERVEALEKELQKMKDIEAIKELKGKYFRCLDGKMWDELETTLSPNIVTSYSNGKLVFHSPKEVTDYLKSTMPKEEISMHMGHTPEITIDSETTATGRWYLEDKLIFTDGKYKDVGINGGAFYTDKYEKIEGQWYILETGYVRIYEEHFMRDPKIHITMNMHK,val_WT_idx012942,nitrite +val_MD_idx002113,val,N[C@@H](CO)C(=O)O,MAKRIVEPFRIKMVEKIRVPSREEREAALKEAGYNPFLLPSSAVYIDLLTDSGTNAMSDHQWAAMITGDEAYAGSRNYYDLKDKAKELFNYDYIIPAHQGRGAENILFPVLLKYKQKEGKAKNPVFISNFHFDTTAAHVELNGCKAINIVTEKAFDSETYDDWKGDFDIKKLKENIAQHGADNIVAIVSTVTCNSAGGQPVSMSNLKEVYEIAKQHGIFVVMDSARFCENAYFIKARDPKYKNATIKEVIFDMYKYADALTMSAKKDPLLNIGGLVAIRDNEEIFTLARQRCVPMEGFVTYGGLAGRDMAAMVQGLEEGTEEEYLHYRIGQVKYLGDRLREAGIPIQYPTGGHAVFVDCKKLVPQIPGDQFPAQAVINALYLESGVRAVEIGSFLLGRDPATGEQKHADMEFMRLTIARRVYTNDHMDYIADALIGLKEKFATLKGLEFEYEPPVLRAFTARLKPIE,val_MD_idx002113,nad+ +val_MD_idx008128,val,O=C([O-])C(=O)CC(O)C(=O)[O-],MLGPQVWSSVRQGLSRSLSRNVGVWASGEGKKVDIAGIYPPVTTPFTATAEVDYGKLEENLHKLGTFPFRGFVVQGSQGEFPFLTSSERLEVVSRVRQAMPKNRLLLAGSGCESTQATVEMTVSMAQVGADAAMVVTPCYYRGRMSSAALIHHYTKVADLSPIPVVLYSVPANTGLDLPVDAVVTLSQHPNIVGMKDSGGDVTRIGLIVHKTRKQDFQVLAGSAGFLMASYALGAVGGVCALANVLGAQVCQLERLCCTGQWEDAQKLQHRLIEPNAAVTRRFGIPGLKKIMDWFGYYGGPCRAPLQELSPAEEEALRMDFTSNGWL,val_MD_idx008128,phosphoenolpyruvate +val_WT_idx004469,val,N[C@@H](CCC(=O)O)C(=O)O,MELKNKKWTDEEFHKQREEVLQQWPTGKEVDLQEAVDYLKKIPAEKNFAEKLVLAKKKGITMAQPRAGVALLDEHIELLRYLQDEGGADFLPSTIDAYTRQNRYDECENGIKESEKAGRSLLNGFPGVNYGVKGCRKVLEAVNLPLQARHGTPDSRLLAEIIHAGGWTSNEGGGISYNVPYAKNVTIEKSLLDWQYCDRLVGFYEEQGVHINREPFGPLTGTLVPPSMSNAVGITEALLAAEQGVKNITVGYGECGNMIQDIAALRCLEEQTNEYLKAYGYNDVFVTTVFHQWMGGFPQDESKAFGVIVTATTIAALAGATKVIVKTPHEAIGIPTKEANAAGIKATKMALNMLEGQRMPMSKELETEMAVIKAETKCILDKMFELGKGDLAIGTVKAFETGVMDIPFGPSKYNAGKMMPVRDNLGCVRYLEFGNVPFTEEIKNYNRERLQERAKFEGRDVSFQMVIDDIFAVGKGRLIGRPE,val_WT_idx004469,serotonin +val_WT_idx011436,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O,MKIGIIGAMEEEVTLLRDKIENRQTISLGGCEIYTGQLNGTEVALLKSGIGKVAAALGATLLLEHCKPDVIINTGSAGGLAPTLKVGDIVVSDEARYHDADVTAFGYEYGQLPGCPAGFKADDKLIAAAEACIAELNLNAVRGLIVSGDAFINGSVGLAKIRHNFPQAIAVEMEATAIAHVCHNFNVPFVVVRAISDVADQQSHLSFDEFLAVAAKQSSLMVESLVQKLAHG,val_WT_idx011436,l-cysteine +val_WT_idx001786,val,N=C(O)CC[C@H](N)C(=O)O,MNVFFMFSLLFLAALGSCADDRNPLAECFQENDYEEFLEIARNGLKATSNPKHVVIVGAGMAGLSAAYVLAGAGHQVTVLEASERPGGRVRTYRNEEAGWYANLGPMRLPEKHRIVREYIRKFDLRLNEFSQENDNAWYFIKNIRKKVGEVKKDPGLLKYPVKPSEAGKSAGQLYEESLGKVVEELKRTNCSYILNKYDTYSTKEYLIKEGDLSPGAVDMIGDLLNEDSGYYVSFIESLKHDDIFAYEKRFDEIVDGMDKLPTAMYRDIQDKVHFNAQVIKIQQNDQKVTVVYETLSKETPSVTADYVIVCTTSRAVRLIKFNPPLLPKKAHALRSVHYRSGTKIFLTCTTKFWEDDGIHGGKSTTDLPSRFIYYPNHNFTNGVGVIIAYGIGDDANFFQALDFKDCADIVFNDLSLIHQLPKKDIQSFCYPSVIQKWSLDKYAMGGITTFTPYQFQHFSDPLTASQGRIYFAGEYTAQAHGWIDSTIKSGLRAARDVNLASENPSGIHLSNDNEL,val_WT_idx001786,3alpha-hydroxy-5beta-pregnane-20-one +val_MD_idx005957,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKESLKDRIRLWKRLYVNAFENALNAIPNVKGVLLAYNTNIDAIKYLDKDDLEKRVTEIGKEKVFEIIENPPEKISSIEELLGGILRSIKLGKAMEWFVESEEVRRYLREWGWDELRIGGQAGIMANLLGGVYRIPTIVHVPQNPKLQAELFVDGPIYVPVFEGNKLKLVHPKDAIAEEEELIHYIYEFPRGFQVFDVQAPRENRFIANADDYNARVYMRREFREGFEEITRNVELAIISGLQVLKEYYPDGTTYRDVLDRVESHLNILNRYNVKSHFEFAYTANRRVREALVELLPKFTSVGLNEVQLASIMEIIGDEELAKEVLEGHIFSVIDAMNVLMDETGIERIHFHTYGYYLALTQYRGEEVRDALLFASLAAAAKAMKGNLERIEQIRDALSVPTNERAIVLEEELEKEFTEFENGLIDMVDRQLAFVPTKIVASPKSTVGIGDTISSSAFVSEFGMRKR,val_MD_idx005957,acetate +val_WT_idx005622,val,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MTQRVALVTGAMGGIGTAICQELAKAGHKVVAAYHPEFDKPEEWTKAMAEAGFNDFICVAGDVSDYDSCVALTAEAEAKAGPIDILVNNAGITRDKMFARMELAQWNAVISTNLSSLFNMTKQVSAKMAERGWGRIINISSLNGLKGQAGQTNYSAAKAGVIGFTKALAAEVAAKGVTVNAICPGYVATPMVMAIKPEILQGIVDTVPMKRLAKPEEIGGACAYLASDIAGFMTGSTMNICGGLYYQ,val_WT_idx005622,atp +val_WT_idx000183,val,CCC(=O)C(O)CC,MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAHVVAVSRTQADLDSLVSECPGVETVCVDLADWEATEQALSSVGPVDLLVNNAAVALLQPFLEVTKEAFDMSFNVNLRAVIQVSQIVARGMIARGAPGAIVNVSSQASQRALANHSVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTSMGRTNWSDPHKAKVMLDRIPLGKFAEVENVVDAILFLLSHRSNMTTGSTLPVDGGFLVT,val_WT_idx000183,nad+ +val_WT_idx010862,val,O=P(O)(O)OC[C@@H](O)[C@H]1O[C@@H](OP(=O)(O)O)[C@@H](O)[C@@H](O)[C@@H]1O,MRLQDIDVTGFETLLLDRDGVVNRLRPDDYVKKWEEFEFLPGVLEILKAWNTHFKYIFIVTNQRGVGKEIMSEEDLKHIHERMISEVKNYGGRIDRIYYCTALTDSDINRKPGIGMFLQILRDYPDIDKAKCLMIGDSDSDIKFAKNCGIVGIKVI,val_WT_idx010862,hydroxypyruvate +val_MD_idx001546,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,MEEKLKKTKIIFVVGGPGSGKGTQCEKIVQKYGYTHLSTGDLLRSEVSSGSARGKKLSEIMEKGQLVPLETVLDMLRDAMVAKVNTSKGFLIDGYPAEVQQGEEFERRIGQPTLLLYVDAGPETMTQRLLKRGETSGRVDDNEETIKKRLETYYKATEPVIAFYEKRGIVRKVNAEGSVDSVFSQVCTHLDALK,val_MD_idx001546,nadh +val_WT_idx009919,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MTATPEVQKSIEEVYTKLQGASDCSSLLKKHLTKDVVAKNKSKKTRLGATLLDVIQSGGENLDSGVGIYAPDAESYTLFADLFNPVIEEYHNGFKATDTQPAMDLGEKNVGELADLDPEGKFIVSTRIRCGRSLQGYPFNPCLSETNYKMMETRMKEIFNSITDPELKGTYYPLTGMDEETKKKLIADHFLFKEGDRFLKAANANRYWPNGRGIFHNEKKTFLVWVNEEDHLRIISMQNGGNVGEVLARLIKGLNLVAAKAPFARHPRLGWLTFCPTNLGTTVRASVHIKLPKISAKDDFKKICSDMKLQIRGIHGEHSESKEGIYDISNKQRLGLTEYQAVRQMYDGLKKLIELEKAAA,val_WT_idx009919,d-glucuronate +val_MD_idx003877,val,C[N+](C)(C)[C@@H](Cc1cnc[nH]1)C(=O)[O-],MTGVAVPHRAELARQLIDARNRTLRLVDFDDAELRRQYDPLMSPLVWDLAHIGQQEELWLLRGGDPRRPGLLEPAVEQLYDAFVHPRASRVHLPLLSPAQARRFCATVRSAVLDALDRLPEDADTFAFGMVVSHEHQHDETMLQALNLRSGEPLLGSGTALPPGRPGVAGTSVLVPGGPFVLGVDLADEPYALDNERPAHVVDVPAFRIGRVPVTNAEWRAFIDDGGYRQRRWWSDAGWAYRCEAGLTAPQFWNPDGTRTRFGHVEDIPPDEPVQHVTYFEAEAYAAWAGARLPTEIEWEKACAWDPATGRRRRYPWGDAAPTAALANLGGDALRPAPVGAYPAGASACGAEQMLGDVWEWTSSPLRPWPGFTPMIFQRYSQPFFEGAGSGDYRVLRGGSWAVAADILRPSFRNWDHPIRRQIFAGVRLAWDVDRQTARPGPVGGC,val_MD_idx003877,h+ +val_MD_idx002629,val,CC(=O)c1ccccc1O,MGEIESYCNKELGPLPTKAPTLSKNVLDLFSLKGKVASVTGSSGGIGWAVAEAYAQAGADVAIWYNSDDADEKAEHLQKTYGVHSKAYKCNISDPKSVEETISQQEKDFGTIDVFVANAGVTWTQGPEIDVDNYDSWNKIISVDLNGVYYCSHNIGKIFKKNGKGSLIITSSISGKIVNIPQLQAPYNTAKAACTHLAKSLAIEWAPFARVNTISPGYIDTDITDFASKDMKAKWWQLTPLGREGLTQELVGGYLYLASNASTFTTGSDVVIDGGYTCP,val_MD_idx002629,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +val_WT_idx001794,val,NCCCC[C@H](N)C(=O)O,MNDFLLLLLVLFLGVPRSENHVINLEECFQEPEYENWLATASHGLTKTLNPKKIVIVGAGISGLTAAKLFREAGHEVVILEASDRVGGRIKTHREDGWYVDVGPMRVPQTHRIVREYIKKFNISLNPFRQTDENAWYLIKHVRQKMSANNPENFGYQLNPNERGKSASQLFDETLDKVTDDCTLQKEKYDSFSTKEYLIKEGKLSTGAVEMIGDFLNEEAGFHNSFLISVMDHFLFLNNSFDEITGGFDQLPERFFKDMDSIVHLNSTVEKIVHINNKVTVFYEGLSTNMRLVADYVLITATARATRLIKFVPPLSIPKTRALRSLIYASATKIILVCTDKFWEKDGIHGGRSITDLPSRVIYYPNHDFTNGIGVLLASYTWYSDSEFYTTLSDEKCVDVVMDDLVEIHNVSKDYLKSVCGKHVVQKWALDQYSMGAFSTYTPYQITHYSQMLAQNEGRIYFAGEYTAHPHGWIETSMKSAIREAINIHNA,val_WT_idx001794,nadh +val_MD_idx002099,val,C[C@H](O)[C@H](N)C(=O)O,MLKREMNIADYDAELWQAMEQEKVRQEEHIELIASENYTSPRVMQAQGSQLTNKYAEGYPGKRYYGGCEYVDIVEQLAIDRAKELFGADYANVQPHSGSQANFAVYTALLEPGDTVLGMNLAHGGHLTHGSPVNFSGKLYNIVPYGIDATGHIDYADLEKQAKEHKPKMIIGGFSAYSGVVDWAKMREIADSIGAYLFVDMAHVAGLVAAGVYPNPVPHAHVVTTTTHKTLAGPQGGLILAKGGSEELYKKLNSAVFPGGQGGPLMHVIAGKAVALKEAMEPEFKTYQQQVAKNAKAMVEVFLERGYKVVSGGTDNHLFLVDLVDKNLTGKEADAALGRANITVNKNSVPNDPKSPFVTSGIRVGTPAITRRGFKEAEAKELAGWMCDVLDSINDEAVIERIKGKVLDICARYPVYA,val_MD_idx002099,isocitrate +val_WT_idx014072,val,NCCCCNCCCN=C(O)CN=C(O)[C@H](CS)N=C(O)CC[C@H](N)C(=O)O,MASAERVPVSFNKPGRVPFGEVQGYAPGHIPAYSNKHDHFFSGERSIDDNVFCGFKYQCVEFARRWLLERKGLVLPDVNWACHIFKLKSVKDAATAEEVPVIAVRNGTEAKPEPDTLIIYPSSDVNTVGHVGAITEVGDDYVCIADQNYRFHKWEASYSYKLKLQHKDGVWTIIDDIDPNDVEIPLGWVTFPGYENRPEGAAPPALHPSLHFQPPEEPYLVRKTYEPTETKANWLDLNDPAEKLFVEEFGMDVSRSRLEETTVNYYECDHEFHLRCIAYGTQLHDYFMEATAQVINDDERLRIFKIPEELWPRMRHSWKYQQTYISGRFDFAYNNETHQMKCFEYNADSASTLLECGRIQQKWAESVGLDKEGTRGSGWAVERNLRTAWATCGATGRVHFLVDEDKEEQYTALYCLQAAEAVGLEGKLCVMYDEFRFNEEGYVVDSDGVRVRNIWKTWMWESAISDYFAAQAERGADWKATPADKVRLCDLMLGKDWDILYFEPMWKLIPSNKAILPIIYHNHPDHPAILRAEYELTDELRAVGYARKPIVGRVGRNVTITDGTGEVHAESGGNFGERDMIYQELFSLTKQDGYYAIIGGWMLGDAFSGTGIREDKSIITGLDSPFAAIRIKINAIPRPLTHKDLDKLAEDE,val_WT_idx014072,adenine +val_WT_idx010143,val,N=c1nc(O)c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]5[C@@H](O)[C@H](n6cnc7c(O)nc(=N)[nH]c76)O[C@@H]5COP(=O)(O)O[C@H]4[C@H]3O)c2[nH]1,MSARILVVDDIEANVRLLEAKLTAEYYEVSTAMDGPTALAMAARDLPDIILLDVMMPGMDGFTVCRKLKDDPTTRHIPVVLITALDGRGDRIQGLESGASDFLTKPIDDVMLFARVRSLTRFKLVIDELRQREASGRRMGVIAGAAARLDGLGGRVLIVDDNERQAQRVAAELGVEHRPVIESDPEKAKISAGGPVDLVIVNAAAKNFDGLRFTAALRSEERTRQLPVLAMVDPDDRGRMVKALEIGVNDILSRPIDPQELSARVKTQIQRKRYTDYLRNNLDHSLELAVTDQLTGLHNRRYMTGQLDSLVKRATLGGDPVSALLIDIDFFKKINDTFGHDIGDEVLREFALRLASNVRAIDLPCRYGGEEFVVIMPDTALADALRIAERIRMHVSGSPFTVAHGREMLNVTISIGVSATAGEGDTPEALLKRADEGVYQAKASGRNAVVGKAA,val_WT_idx010143,geraniol +val_WT_idx010414,val,CCCCCCCCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1,MPLDPEVRNFLQVYYKANIIDFTKYQFQEIRQKVNELLAKAVPKDPVGETRDMKIKLEDYELPIRIYSPIKRTNNGLVMHFHGGAWILGSIETEDAISRILSNSCECTVISVDYRLAPEYKFPTAVYDCFNAIVWARDNAGELGIDKDKIATFGISAGGNLVAATSLLARDNKLKLTAQVPVVPFVYLDLASKSMNRYRKGYFLDINLPVDYGVKMYIRDEKDLYNPLFSPLIAEDLSNLPQAIVVTAEYDPLRDQGEAYAYRLMESGVPTLSFRVNGNVHAFLGSPRTSRQVTVMIGALLKDIFK,val_WT_idx010414,chanoclavine-i +val_MD_idx007791,val,N[C@@H](CC(=O)O)C(=O)O,MSKDYQSLANLSPFELKDELIKIASGDGNRLMLNAGAGNPNFLATTPRRAFFRLGLFAAAESELSYSYMNTVGVGGLAKIEGIEGRFERYIAENRDQEGVRFLGKSLSYVRDQLGLDPAAFLHEMVDGILGCNYPVPPRMLNISEKIVRQYIIREMGADAIPSESVNLFAVEGGTAAMAYIFESMKVNGLLKAGDKVAIGMPVFTPYIEIPELAQYALEEVAINADPALNWQYPDSELDKLKDPAIKIFFCVNPSNPPSVKMDERSLERVRKIVAEHRPDLMILTDDVYGTFADGFQSLFAICPANTLLVYSFSKYFGATGWRLGVVAAHKENIFDLALGRLPESEKTALDDRYRSLLPDVRSLKFLDRLVADSRAVALNHTAGLSTPQQVQMTLFSLFALMDESDQYKHTLKQLIRRREATLYRELGTPPQRDENAVDYYTLIDLQDVTSKLYGEAFSKWAVKQSSTGDMLFRIADETGIVLLPGRGFGSDRPSGRASLANLNEYEYAAIGRALRQMADELYAQYTQQGNKR,val_MD_idx007791,cefotaxime +val_WT_idx003909,val,N=c1nc(O)c2nc(O)n([C@H]3C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O3)c2[nH]1,MTASAQPRGRRPGVGVGVVVTSCKHPRCVLLGKRKGSVGAGSFQLPGGHLEFGETWEECAQRETWEEAALHLKNVHFASVVNSFIEKENYHYVTILMKGEVDVTHDSEPKNVEPEKNESWEWVPWEELPPLDQLFWGLRCLKEQGYDPFKEDLNHLVGYKGNHL,val_WT_idx003909,nad+ +val_WT_idx000495,val,O=CC(O)CO,MASHLVLYTGAKMPILGLGTWKSPPGKVTEAVKVAIDLGYRHIDCAHVYQNENEVGLGLQEKLQGQVVKREDLFIVSKLWCTDHEKNLVKGACQTTLRDLKLDYLDLYLIHWPTGFKPGKDPFPLDGDGNVVPDESDFVETWEAMEELVDEGLVKAIGVSNFNHLQVEKILNKPGLKYKPAVNQIEVHPYLTQEKLIEYCKSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKYNKTTAQVLIRFPMQRNLIVIPKSVTPERIAENFQVFDFELSPEDMNTLLSYNRNWRVCALMSCASHKDYPFHEEY,val_WT_idx000495,"5beta-pregnane-3,20-dione" +val_MD_idx008492,val,CCSC[C@H](N)C(=O)O,MSDCRTYGFNTQIVHAGQQPDPSTGALSTPIFQTSTFVFDSAEQGAARFALEESGYIFTRLGNPTTDALEKKLAVLERGEAGLATASGISAITTTLLTLCQQGDHIVSASAIYGCTHAFLSHSMPKFGINVRLVDAGKPEEIRAAMRPETKVVYIETPANPTLSLVDIETVAGIAHQQGALLVVDNTFMSPYCQQPLQLGADIVVHSVTKYINGHGDVIGGIIVGKQEFIDQARFVGLKDITGGCMSPFNAWLTLRGVKTLGIRMERHCENALKIARFLEGHPSITRVYYPGLSSHPQYELGQRQMSLPGGIISFEIAGGLEAGRRMINSVELCLLAVSLGDTETLIQHPASMTHSPVAPEERLKAGITDGLIRLSVGLEDPEDIINDLEHAIRKATF,val_MD_idx008492,o-phospho-l-serine +val_MD_idx003810,val,CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O,MTSKVPVFRLDDLKSGKVLTELAEAVTTKGIFYLTESGLVDDDHTSARETCVDFFKNGSEEEKRAVTLADRNARRGFSALEWESTAVVTETGKYSDYSTCYSMGIGGNLFPNRGFEDVWQDYFDRMYGAAKDVARAVLNSVGAPLAGEDIDDFVECDPLLRLRYFPEVPEDRVAEEEPLRMGPHYDLSTITLVHQTACANGFVSLQCEVDGEFVDLPTLPGAMVVFCGAVGTLATGGKVKAPKHRVKSPGRDQRVGSSRTSSVFFLRPKPDFSFNVQQSREWGFNVRIPSERTTFREWLGGNYVLMRRDKPAAAEAAVPAAAPVSTAAPIAT,val_MD_idx003810,arachidonate +val_WT_idx002769,val,N=C(O)CC[C@H](N)C(=O)O,MAELKFKTKAQNLKNLQTKLKKAKVLPLVLTSLEELISNEDKVLQDIQTLKANRLIIRSSSLSEDSMKNSNAGAFLSLANIKADSKDELLKALYEVANSMPSKSDEILVQPMLENITLCGVGFSVDKDNFSPYFCLQYDENGSNSSITDGSSKSAKTYYHYRNYLEFKDIRLQKIIELIKELEVLYDCHFLDVEFAFAIQDDKEELFCLQVRPLVMHEKNNLFHSLPKEALYRFYKRFESLKESRSRVLGDKAIFGVMPDWNPAEIIGLRPKRLAFSLYKEIITDNIWAYQRDNYGYRDLRSHPLIHSFLGIPYVDVRLSFNSFIPKKLDENIAQKLVNFYLDKLNKNHELHDKIEFNIVYSCYDFNSSKKLEELLNHGFNENEIKRLEFSLLELTNKIINPRSGFYLKDIQKAYKLKERYDGIINSNFSLIDKIYWLIEECKRYGTLPFAGVARAAFVAMQLLNSLVEIDFITKEEKDDFLNSLNTVSKNLSKQTNHLNFHNKDQFLKDFGHLRAGTYNILSPRYDEDFELYFDADQKDSKVYLQDKAFVFSKEKTRALNALLKEHGLEINACEFFDFLKQAIEGRELVKFEFTRLLSKAIVYIEELGKYYDIEKEDLAHLDIKSILNLYSSLYSINPKEQFIEEINRNKKEYELTQAIKLPSLLCNADEIFSFYNHSIIPNFITQKSITAFTAKENDKDLEGKIVLIYAADPGYDYLFTKNIAGLITCYGGANSHMAIRASELGMPAVIGVGEENFEKYLKAKKINIECESEQIFCL,val_WT_idx002769,guaiacol +val_MD_idx007057,val,O=[N+]([O-])c1ccc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)cc1,MNVASRVVVNADRVKGTINRNIYGHFSEHLGRCIYEGLWVGEDSPIPNTNGIRNDVLEALKQMKIPVLRWPGGCFADEYHWKDGVGPREKRKRMVNTHWGGVIENNHFGTHEFMMLCELLGCEPYISGNVGSGTVQEMSEWVEYITFDGESPMANWRRENGREKPWRIKYWGVGNENWGCGGNMRAEYYADLYRQFQTYLRNYGDNKLHKIACGANTADYHWTEVLMKQAAPFMHGLSLHYYTVPGPWEKKGPATGFTTDEWWVTLKKALFMDRLVTKHSAIMDVYDPDKRIDLIVDDWGTWYDVEPGTNPGFLYQQNSIRDALVAGATLHIFHRHCDRVRMANIAQLVNVLQSVILTEGERMLLTPTYHVFNMFKVHQDAELLDTWESVERTGPEGELPKVSVSASRAADGKIHISLCNLDFETGASVDIELRGLNGGVSATGTTLTSGRIDGHNTFDEPERVKPAPFRDFKLEGGHLNASLPPMSVTVLELTAG,val_MD_idx007057,4-methylumbelliferyl-beta-d-xylopyranoside +val_WT_idx008872,val,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,MRYGYFDEKAREYVITRPDTPTPWINYIGNGKYGGIVTNTGGGYSFHKDPQNRRITRYRYNNLPTDRPGRYIYVRDRLTGEYWNPGYQPVQRKLDSYRCRHGMGYTVLEGEYKGIAADVTYFVPDDRDFEIWLVQIRNLCHVERNLQVFSYAEFCFWDAIMDQQNVDWVQQINQGRYEDRLITWHPHHFKDACAFFATNAEINSFDTNLEAFIGRYRCESNPIAVETGACSNSVSYRMNGVGAFCIDVNLKPGEEREIIFILGFTENKSTIRDEIRDYLNVEYAKEALKRLKDSWEEYLDKLQIETPDRETNLFVNTWNQYQCKITFNWSRFVSMYSWGLGRGIGIRDSAQDTLGVMHSIPELAGGLIKRLIHCQYTDGRVYHLFFPLTGEGGIGDAPVVKFDWYSDDHLWLPIAANAYLKETANFDFFQSVVPYNDNKTEGTVWEHLNRAMEFTYNHRGPHALPYSRADWNDTLNLDMGNGIAETLFTSMLFSEPPLKRFRCRISDKRIATKYRYWYDEMKQAINEWCWDGEWYIRAFDDEGNVLGSGKNRYGKIFINSQSWAVLSMVAPEEYAKKCLESVYRHLNTKYGIVKVYPAYPEYNPKIGGMTTYPPGAKENGGIFAHTNPWVMIAECMMGNGRRAYQYYRQILPLTRNDDADLLEVEPYVYCQNILGKEHPQFGIGRNSWLTGTAAWNMVAVSQYILGIRPEYDGLTVDPCIPPDWKGFKVRRIFRGCVYNIEVRNPEGVRRCEKNCRRGVETDKIPVKPAGTVCECVVIMG,val_WT_idx008872,l-alanine +val_MD_idx006787,val,O=P(O)(O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,MTETVTDQGKQRSSKLQKNEAAKDEQVEGKGKETLESGTDKSAEQNSSLLVGQPDVIDNDNVQTVDDFKNLMYKMQETRRAIVFALLNEKDLTKDDVEILKRAYEKLTDNQTHSFQREMCTLTTKLSVNIGDETRGLEKDLKYLDALMNIRREEPNLLWPIIMSRVDLFSILANYHPKGKETFLKEYEDTVKFLKTFISSEAITGKKPIFITDWDGTMKDYCSQYATNLQPVYSAVGMTRFAASFTRISAVLTAGPLRGPGILDLTAMPIDGPVMFSGSWGREWWLSGKRVVHQDGITDEGFNALQRLDDEMKDLLHTSDYAPFALVGSGVARKVDRLTLGVQTVCHHVTSELSNRYQMAVKERMHRVDPNSQILVFDPSTELEVEVVAHNSGIIWNKGNGVERLIKSLGDSLQSPGKILICGDTLSDIPMVRQAVKQNPDGVLAIFVGAKMSLREEVKQVIGDESRCCFVSCPDVIHAAMSQILNEHCIGK,val_MD_idx006787,1-palmitoylglycerol 3-phosphate +val_WT_idx005662,val,CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O,MLKVAVVGIGVMGYNHARIYNELQKDGNVELVGLSDMNKDRLNEVSEEFGVKAFSNYMDLLEEDLDAVSIVVPTFLHKEVALPFIKKGISVLIEKPIADTIENANEIIAEAEKNNVILSVGHVERFNPAVLKLKEHVEKGNLGDIVTMTAKRVGPMTTRIADAGVILDLAVHDIDVMAFLANSKVKHVHALAKNVKHPNNNAEDYALIISSFENSIDGIIEVNRLTPHKTRTLNIVGTKGIAYLDYMNQDLTLYDEEWVKTAKINKEEPLKKEIAHFVDCVQNNKQPLVTGLDGLNALETAIYALKSSNGN,val_WT_idx005662,atp +val_WT_idx013100,val,CC(C)=CCC/C(C)=C/COP(=O)(O)OP(=O)(O)O,MNHHLIITPIFHLQIMLPVATLKRPPPPAATCSIYSFSRGTPSLVSKARLSTAAVGGMKNEPSPNHYSDISSSDLNLTRRSGNYGPTMWDFEYIQSIHNDYTEKKYMNRLNKLKEEMKKMIMAEGSQELEKLELIDNLQRLGVSYHFKHEIMQILSSIKQHSTPADSLYATALKFRLFREYGFHISQEIFGGLSETHTEDTKGMLYLYEASFLATEGESELEKARNWTEKHLREYLENKNDDQNVAELVHHALELPLHWRMLRIEARWFINFYKKKQDMIPLLLELAILDFNIVQAAHIEDLKYVARWWKETCLAENLPFARDRLVENFFWTIGVNFLPQYGYFRRIETKVNALVTTIDDVYDVFGTMDELQCFTHAFQRWNIDELDNLPDNMKMCYFALDNFINEVAGDAFEEHRVPILSYLRNAWTDLCKAYLREAKWYFSKYIPTMEEYMDNAWISISAPVILVHAYFLVANPVNKEVLHYLENYHDIIRWSALILRLANDLGTSSEELKRGDVPKSIQCYMNEKKVSEEEARQHIRLLISETWKKLNEAHNVAAHPFPKMFVKCAMNLARMAQCMYQHGDGHGHGDLNSETTNHIMALLFESIPPA,val_WT_idx013100,dimethylsulfoniopropionate +val_WT_idx005589,val,C[C@H](O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MKVTVIGSGVMGHGIAELAAIAGNEVWMNDISTEILQQAMERIKWSLSKLRESGSLKEGVEQVLARIHPETDQAQALKGSDFVIEAVKEDLELKRTIFRNAEAHASPSAVLATNTSSLPISEIASVLKSPQRVVGMHFFNPPVLMPLVEIVRGKDTSDEVVKTTAEMAKSMNKETIVVKDVPGFFVNRVLLRIMEAGCYLVEKGIASIQEVDSSAIEELGFPMGVFLLADYTGLDIGYSVWKAVTARGFKAFPCSSTEKLVSQGKLGVKSGSGYYQYPSPGKFVRPTLPSTSKKLGRYLISPAVNEVSYLLREGIVGKDDAEKGCVLGLGLPKGILSYADEIGIDVVVNTLEEMRQTSGMDHYSPDPLLLSMVKEGKLGRKSGQGFHTYAHEEAKYSTIVVRVEPPLAWIVLNRPTRYNAINGDMIREINQALDSLEEREDVRVIAITGQGRVFSAGADVTEFGSLTPVKAMIASRKFHEVFMKIQFLTKPVIAVINGLALGGGMELALSADFRVASKTAEMGQPEINLGLIPGGGGTQRLSRLSGRKGLELVLTGRRVKAEEAYRLGIVEFLAEPEELESEVRKLANAIAEKSPLAVASAKLAYKLGEETHIWTGTSLEASLFGLLFSTKDFEEGVRAFLEKRKPNFRGE,val_WT_idx005589,atp +val_MD_idx007837,val,O=C(O)c1cc(O)nc(=O)n1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,MRSRRVDVMDVMNRLILAMDLMNRDDALRVTGEVREYIDTVKIGYPLVLSEGMDIIAEFRKRFGCRIIADFKVADIPETNEKICRATFKAGADAIIVHGFRGADSVRACLNVAEEMGREVFLNTEMSHPGAEMFIQGAADEIARMGVDLGVKNYVGPSTRPERLSRLREIIGQDSFLISPGVGAQGGDPGETLRFADAIIVGRSIYLADNPAAAAAGIIESIKDLLNP,val_MD_idx007837,ceftazidime +val_WT_idx012606,val,N=C(N)NCCC[C@H](N)C(=O)O,MQEVHDYGIKFWSNNEFKIEKGLVKVCHGKNPSLLEIVQSVRDKGYRGPLLVRFPHLVQKQIKSLFDAFSSAIKEYQYSGAFKAVFPLKVNQMPSFVFPLVQGAKGLNYGLEAGSKSELIIAMSYTNPKAPITVNGFKDKEMIELGFIAKSMQHEITLTIEGLNELKTIIAVAKQNEFLACPKIGIRIRLHSTGTGVWAKSGGINSKFGLSSTEVLEAMRLLEENDLLEHFHMIHFHIGSQISDISPLKKALREAGNLYAELRKMGAKNLNSVNIGGGLAVEYTQHKHHQDKNYTLEEFSADVVFLLREIVKNKQEIEPDIFIESGRYISANHAVLVAPVLELFSHEYNEKSLKIKENNNPPLIDEMLDLLANINEKNAIEYLHDSFDHTESLFTLFDLGYIDLIDRSNTEVLAHLIVKKAVQLLYVKDHNDILRIQEQVQERYLLNCSFFQSLPDYWGLRQNFPVMPLNKLDEKPTRSASLWDITCDSDGEIAFDSTKPLFLHDIDIDEEEYFLAFFLVGAYQEVLGMKHNLFTHPTEFSVVFDEKGDYEVEDICEAQTILDVLDDLDYDTKEIERLLKQKIEDNNQLDMEEKKEIMGRLYVMLSENGYLRTIS,val_WT_idx012606,cyclohexanemethylamine +val_WT_idx003208,val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val_WT_idx003208,h2o2 +val_WT_idx003816,val,N=C(N)NCCC[C@H](N)C(=O)O,MSLRGSLSRLLQTRVHSILKKSVHSVAVIGAPFSQGQKRKGVEHGPAAIREAGLMKRLSSLGCHLKDFGDLSFTPVPKDDLYNNLIVNPRSVGLANQELAEVVSRAVSDGYSCVTLGGDHSLAIGTISGHARHCPDLCVVWVDAHADINTPLTTSSGNLHGQPVSFLLRELQDKVPQLPGFSWIKPCISSASIVYIGLRDVDPPEHFILKNYDIQYFSMRDIDRLGIQKVMERTFDLLIGKRQRPIHLSFDIDAFDPTLAPATGTPVVGGLTYREGMYIAEEIHNTGLLSALDLVEVNPQLATSEEEAKTTANLAVDVIASSFGQTREGGHIVYDQLPTPSSPDESENQARVRI,val_WT_idx003816,arachidonate +val_MD_idx004134,val,O=P(=O)[O-],MLPKLVITHRVHDEILQLLAPHCELMTNQTDSTLTREEILRRCRDAQAMMAFMPDRVDADFLQACPELRVVGCALKGFDNFDVDACTARGVWLTFVPDLLTVPTAELAIGLAVGLGRHLRAADAFVRSGEFQGFQPQFYGTGLDNATVGILGMGAIGLAMADRLQGWGATLQYHEAKALDTQTEQRLGLRQVACSELFASSDFILLALPLNADTQHLVNAELLALVRPGALLVNPCRGSVVDEAAVLAALERGQLGGYAADVFEMEDWARADRPRLIDPALLAHPNTLFTPHIGSAVRAVRLEIERCAAQNIIQVLAGARPINAANRLPKAEPAAC,val_MD_idx004134,nadp+ +val_WT_idx001032,val,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MLARRSFLQAAAGSLVLGLARAQGPSFPEPKVVRSQGGLLSLKLSATPTPLALAGQRATLLTYGGSFPGPTLRVRPRDTVRLTLENRLPEPTNLHWHGLPISPKVDDPFLEIPPGESWTYEFTVPKELAGTFWYHPHLHGRVAPQLFAGLLGALVVESSLDAIPELREAEEHLLVLKDLALQGGRPAPHTPMDWMNGKEGDLVLVNGALRPTLVAQKATLRLRLLNASNARYYRLALQDHPLYLIAADGGFLEEPLEVSELLLAPGERAEVLVRLRKEGRFLLQALPYDRGAMGMMDMGGMAHAMPQGPSRPETLLYLIAPKNPKPLPLPKALSPFPTLPAPVVTRRLVLTEDMMAARFFINGQVFDHRRVDLKGQAQTVEVWEVENQGDMDHPFHLHVHPFQVLSVGGRPFPYRAWKDVVNLKAGEVARLLVPLREKGRTVFHCHIVEHEDRGMMGVLEVG,val_WT_idx001032,menadione +val_MD_idx009187,val,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS,MQTVHEMLRRAVSRVPHRWAIVDAARSTFDICRTGETSRNEGSATARLWPQPARPLAVVSGNSVEAVIAVLALHRLQAVPALMNPRLKPAEISELVARGEMARAVVANDAGVMEAIRTRVPSVCVLALDDLVSGSRVPEVAGKSLPPPPCEPEQAGFVFYTSGTTILPKGAVIPQRAAESRVLFMATQAGLRHGSHNVVLGLMPLYHTIGFFAVLVAAMAFDGTYVVVEEFDAGNVLKLIERERVTAMFATPTHLDALTTAVEQAGARLESLEHVTFAGATMPDTVLERVNRFIPGEKVNIYGTTEAMNSLYMRAVRIAGTVMRPGFFSEVRIVRVGGDVDDGCPTVKRASWRWRRRMRPFQATLTNLRLLQKSFRKAGTGRAICVRDGSGNIVVLGRVDDMIISGGENIHPSEVERILAAAPGVAEVVVIGVKDERWGQSVVACVVLQPGASASAERLDAFCRASALADFKRPRRYVFLDELPKSAMNKVLRRQLMQHVSATSSAAVVPAPAVKQRTYAPSGRAIAR,val_MD_idx009187,chorismate +val_WT_idx004136,val,O=C([O-])C[C@H](O)C(=O)[O-],MSNKPFHYQAPFPLKKDDTEYYLLTSEHVSVSEFEGQEILKVAPEALTLLARQAFHDASFMLRPAHQQQVADILRDPEASENDKYVALQFLRNSDIAAKGVLPTCQDTGTAIIVGKKGQRVWTGGGDEAALARGVYNTYIEDNLRYSQNAPLDMYKEVNTGTNLPAQIDLYAVDGDEYKFLCIAKGGGSANKTYLYQETKALLTPGKLKNYLVEKMRTLGTAACPPYHIAFVIGGTSAETNLKTVKLASAKYYDELPTEGNEHGQAFRDVELEKELLIEAQNLGLGAQFGGKYFAHDIRVIRLPRHGASCPVGMGVSCSADRNIKAKINRQGIWIEKLEHNPGKYIPEELRKAGEGEAVRVDLNRPMKEILAQLSQYPVSTRLSLNGTIIVGRDIAHAKLKERMDNGEGLPQYIKDHPIYYAGPAKTPEGYASGSLGPTTAGRMDSYVDQLQAQGGSMIMLAKGNRSQQVTDACKKHGGFYLGSIGGPAAVLAQGSIKSLECVEYPELGMEAIWKIEVEDFPAFILVDDKGNDFFQQIQLTQCTRCVK,val_WT_idx004136,nadp+ +val_MD_idx000864,val,N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2,MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPGRKNIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNEHSYCFEILERR,val_MD_idx000864,nadph +val_WT_idx007870,val,C/C=C/C(C)=O,MATGQKLMRAVRVFEFGGPEVLKLRSDIAVPIPKDHQVLIKVHACGVNPVETYIRSGTYSRKPLLPYTPGSDVAGVIEAVGDNASAFKKGDRVFTSSTISGGYAEYALAADHTVYKLPEKLDFKQGAAIGIPYFTAYRALIHSACVKAGESVLVHGASGGVGLAACQIARAYGLKILGTAGTEEGQKIVLQNGAHEVFNHREVNYIDKIKKYVGEKGIDIIIEMLANVNLSKDLSLLSHGGRVIVVGSRGTIEINPRDTMAKESSIIGVTLFSSTKEEFQQYAAALQAGMEIGWLKPVIGSQYPLEKVAEAHENIIHGSGATGKMILLL,val_WT_idx007870,l-arginine +val_MD_idx000038,val,OC1C(O)C(O)C(O)C(O)C1O,MSLRIGVIGTGAIGKEHINRITNKLSGAEIVAVTDVNQEAAQKVVEQYQLNATVYPNDDSLLADENVDAVLVTSWGPAHESSVLKAIKAQKYVFCEKPLATTAEGCMRIVEEEIKVGKRLVQVGFMRRYDSGYVQLKEALDNHVIGEPLMIHCAHRNPTVGDNYTTDMAVVDTLVHEIDVLHWLVNDDYESVQVIYPKKSKNALPHLKDPQIVVIETKGGIVINAEIYVNCKYGFDIQCEIVGEDGIIKLPEPSSISLRKEGRFSTDILMDWQRRFVAAYDVEIQDFIDSIQKKGEVSGPTAWDGYIAAVTTDACVKAQESGQKEKVELKEKPEFYQSFTTVQN,val_MD_idx000038,nadph +val_MD_idx006310,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MPMDFQPTSSHSNWVVQKFGGTSVGKFPVQIVDDIVKHYSKPDGPNNNVAVVCSARSSYTKAEGTTSRLLKCCDLASQESEFQDIIEVIRQDHIDNADRFILNPALQAKLVDDTNKELELVKKYLNASKVLGEVSSRTVDLVMSCGEKLSCLFMTALCNDRGCKAKYVDLSHIVPSDFSASALDNSFYTFLVQALKEKLAPFVSAKERIVPVFTGFFGLVPTGLLNGVGRGYTDLCAALIAVAVNADELQVWKAVDGIFTADPRKVPEARLLDSVTPEEASELTYYGSEVIHPFTMEQVIRAKIPIRIKNVQNPLGNGTIIYPDNVAKKGESTPPHPPENLSSSFYEKRKRGATAITTKNDIFVINIHSNKKTLSHGFLAQIFTILDKYKLVVDLISTSEVHVSMALPIPDADSLKSLRQAEEKLRILGSVDITKKLSIVSLVGKHMKQYIGIAGTMFTTLAEEGINIEMISQGANEINISCVINESDSIKALQCIHAKLLSERTNTSNQFEHAIDERLEQLKRLGI,val_MD_idx006310,alpha-d-glucose 1-phosphate +val_WT_idx010878,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKIYLVGGAVRDALLGLPVKDRDWVVVGSTPQEMLDAGYQQVGRDFPVFLHPQTHEEYALARTERKSGSGYTGFTCYAAPDVTLEDDLKRRDLTINALAQDDNGEIIDPYNGLGDLQNRLLRHVSPAFGEDPLRVLRVARFAARYAHLGFRIADETLALMREMTHAGELEHLTPERVWKETESALTTRNPQVFFQVLRDCGALRVLFPEIDALFGVPAPAKWHPEIDTGIHTLMTLSMAAMLSPQVDVRFATLCHDLGKGLTPPELWPRHHGHGPAGVKLVEQLCQRLRVPNEIRDLARLVAEFHDLIHTFPMLNPKTIVKLFDSIDAWRKPQRVEQLALTSEADVRGRTGFESADYPQGRWLREAWEVAQSVPTKAVVEAGFKGVEIREELTRRRIAAVASWKEQRCPKPE,val_WT_idx010878,pyruvate +val_WT_idx011827,val,CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O,MNVILNRRTFLLASAVVSASYSLGTLAGANRDDASFQDRLAKLEQQLNGRLGVCAIDTANGAQLGYRANERFAMNSTFKVMLASAFLARSQDEPGLLEERLTYTRADLVTYSPVTEKHVSTGMTVAELCAAGIQYSDNTAANVLMKKLGGPEAVTAFARSIGDTHFRLDRWETELNSAIPGDPRDTSTPQAMAMSLQRLALGDMLAADKQHQLQAWLKGNTTGGKRIRAGVPAGWQVGDKTGTGDYGSANDVAILWPPRRAPVVLALYSALENQQAEARNDVLADAARIVAEWVTG,val_WT_idx011827,arachidonic acid +val_MD_idx002072,val,CCC(=O)C(=O)O,MASVHGTTYELLRRQGIDTVFGNPGSNELPFLKDFPEDFRYILALQEACVVGIADGYAQASRKPAFINLHSAAGTGNAMGALSNAWNSHSPLIVTAGQQTRAMIGVEALLTNVDAANLPRPLVKWSYEPASAAEVPHAMSRAIHMASMAPQGPVYLSVPYDDWDKDADPQSHHLFDRHVSSSVRLNDQDLDILVKALNSASNPAIVLGPDVDAANANADCVMLAERLKAPVWVAPSAPRCPFPTRHPCFRGLMPAGIAAISQLLEGHDVVLVIGAPVFRYHQYDPGQYLKPGTRLISVTCDPLEAARAPMGDAIVADIGAMASALANLVEESSRQLPTAAPEPAKVDQDAGRLHPETVFDTLNDMAPENAIYLNESTSTTAQMWQRLNMRNPGSYYFCAAGGLGFALPAAIGVQLAEPERQVIAVIGDGSANYSISALWTAAQYNIPTIFVIMNNGTYGILRWFAGVLEAENVPGLDVPGIDFRALAKGYGVQALKADNLEQLKGSLQEALSAKGPVLIEVSTVSPVK,val_MD_idx002072,isocitrate +val_WT_idx007132,val,CC(=O)C(=O)[O-],MSEQIPKTQKAVVFDTNGGQLVYKDYPVPTPKPNELLIHVKYSGVCHTDLHAWKGDWPLATKLPLVGGHEGAGVVVGMGENVKGWKIGDFAGIKWLNGSCMSCEFCQQGAEPNCGEADLSGYTHDGSFEQYATADAVQAAKIPAGTDLANVAPILCAGVTVYKALKTADLAAGQWVAISGAGGGLGSLAVQYARAMGLRVVAIDGGDEKGEFVKSLGAEAYVDFTKDKDIVEAVKKATDGGPHGAINVSVSEKAIDQSVEYVRPLGKVVLVGLPAHAKVTAPVFDAVVKSIEIKGSYVGNRKDTAEAIDFFSRGLIKCPIKIVGLSDLPEVFKLMEEGKILGRYVLDTSK,val_WT_idx007132,mn2+ +val_WT_idx010813,val,O=[N+]([O-])c1ccc(OP(=O)(O)Oc2ccc([N+](=O)[O-])cc2)cc1,MRRAVCFPALCLLLNLHAAGCFSGNNDHFLAINQKKSGKPVFIYKHSQDIEKSLDIAPQKIYRHSYHSSSEAQVSKRHQIVNSAFPRPAYDPSLNLLAMDGQDLEVENLPIPAANVIVVTLQMDVNKLNITLLRIFRQGVAAALGLLPQQVHINRLIGKKNSIELFVSPINRKTGISDALPSEEVLRSLNINVLHQSLSQFGITEVSPEKNVLQGQHEADKIWSKEGFYAVVIFLSIFVIIVTCLMILYRLKERFQLSLRQDKEKNQEIHLSPITLQPALSEAKTVHSMVQPEQAPKVLNVVVDPQGRGAPEIKATTATSVCPSPFKMKPIGLQERRGSNVSLTLDMSSLGNIEPFVSIPTPREKVAMEYLQSASRILTRSQLRDVVASSHLLQSEFMEIPMNFVDPKEIDIPRHGTKNRYKTILPNPLSRVCLRPKNVTDSLSTYINANYIRGYSGKEKAFIATQGPMINTVDDFWQMVWQEDSPVIVMITKLKEKNEKCVLYWPEKRGIYGKVEVLVISVNECDNYTIRNLVLKQGSHTQHVKHYWYTSWPDHKTPDSAQPLLQLMLDVEEDRLASQGRGPVVVHCSAGIGRTGCFIATSIGCQQLKEEGVVDALSIVCQLRMDRGGMVQTSEQYEFVHHALCLYESRLSAETVQ,val_WT_idx010813,glyoxylate +val_WT_idx010039,val,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C=CC1,MTETTKTHVILLACGSFNPITKGHIQMFERARDYLHKTGRFIVIGGIVSPVHDSYGKQGLVSSRHRLIMCQLAVQNSDWIRVDPWECYQDTWQTTCSVLEHHRDLMKRVTGCILSNVNTPSMTPVIGQPQNETPQPIYQNSNVATKPTAAKILGKVGESLSRICCVRPPVERFTFVDENANLGTVMRYEEIELRILLLCGSDLLESFCIPGLWNEADMEVIVGDFGIVVVPRDAADTDRIMNHSSILRKYKNNIMVVKDDINHPMSVVSSTKSRLALQHGDGHVVDYLSQPVIDYILKSQLYINASG,val_WT_idx010039,nad+ +val_MD_idx003386,val,C=CCc1ccc(O)cc1,MSKTQEFRPLTLPPKLSLSDFNEFIQDIIRIVGSENVEVISSKDQIVDGSYMKPTHTHDPHHVMDQDYFLASAIVAPRNVADVQSIVGLANKFSFPLWPISIGRNSGFGGAAPRVSGSVVLDMGKNMNRVLEVNVEGAYCVVEPGVTYHDLHNYLEANNLRDKLWLDVPDLGGGSVLGNAVERGVGYTPYGDHWMMHSGMEVVLANGELLRTGMGALPDPKRPETMGLKPEDQPWSKIAHLFPYGFGPYIDGLFSQSNMGIVTKIGIWLMPNPRGYQSYLITLPKDGDLKQAVDIIRPLRLGMALQNVPTIRHILLDAAVLGDKRSYSSRTEPLSDEELDKIAKQLNLGRWNFYGALYGPEPIRRVLWETIKDAFSAIPGVKFYFPEDTPENSVLRVRDKTMQGIPTYDELKWIDWLPNGAHLFFSPIAKVSGEDAMMQYAVTKKRCQEAGLDFIGTFTVGMREMHHIVCIVFNKKDLIQKRKVQWLMRTLIDDCAANGWGEYRTHLAFMDQIMETYNWNNSSFLRFNEVLKNAVDPNGIIAPGKSGVWPSQYSHVTWKL,val_MD_idx003386,l-tryptophan +val_WT_idx000163,val,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAQVVAVSRTREDLDSLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVATLQPFLEVTKEACDTSFNVNFRAVVQVSQIVARGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTPMGRANWSDPHKAKVMLDRIPLGKFAEVENVVDTILFLLSNRSSMTTGSALPVDGGFLAT,val_WT_idx000163,nad+ +val_WT_idx003818,val,CCC[C@H](N)C(=O)O,MSLRGSLSRLLQTRVHSILKKSVHSVAVIGAPFSQGQKRKGVEHGPAAIREAGLMKRLSSLGCHLKDFGDLSFTPVPKDDLYNNLIVNPRSVGLANQELAEVVSRAVSDGYSCVTLGGDHSLAIGTISGHARHCPDLCVVWVDAHADINTPLTTSSGNLHGQPVSFLLRELQDKVPQLPGFSWIKPCISSASIVYIGLRDVDPPEHFILKNYDIQYFSMRDIDRLGIQKVMERTFDLLIGKRQRPIHLSFDIDAFDPTLAPATGTPVVGGLTYREGMYIAEEIHNTGLLSALDLVEVNPQLATSEEEAKTTANLAVDVIASSFGQTREGGHIVYDQLPTPSSPDESENQARVRI,val_WT_idx003818,hercynine +val_WT_idx000293,val,OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO,AKPAAENLSLVVHGPGDLRLENYPIPEPGPNEVLLKMHSVGICGSDVHYWQGRIGDFVVKKPMVLGHEASGTVVKVGSLVRHLQPGDRVAIQPGAPRQTDEFCKIGRYNLSPTIFFCATPPDDGNLCRFYKHNANFCYKLPDNVTFEEGALIEPLSVGIHACRRAGVTLGNKVLVCGAGPIGLVNLLAAKAMGAAQVVVTDLSASRLSKAKEVGADFILEISNESPEEIAKKVEGLLGSKPEVTIECTGVETSIQAGIYATHSGGTLVLVGLGSEMTSVPLVHAATREVDIKGVFRYCNTWPMAISMLASKSVNVKPLVTHRFPLEKALEAFETSKKGLGLKVMIKCDPSDQNP,val_WT_idx000293,retinol +val_WT_idx004341,val,O=C(CO)[C@@H](O)[C@@H](O)COP(=O)(O)O,MLEDLKRQVLEANLALPKHNLVTLTWGNVSAVDRERGVFVIKPSGVDYSVMTADDMVVVSIETGEVVEGTKKPSSDTPTHRLLYQAFPSIGGIVHTHSRHATIWAQAGQSIPATGTTHADYFYGTIPCTRKMTDAEINGEYEWETGNVIVETFEKQGIDAAQMPGVLVHSHGPFAWGKNAEDAVHNAIVLEEVAYMGIFCRQLAPQLPDMQQTLLDKHYLRKHGAKAYYGQ,val_WT_idx004341,d-aspartate +val_WT_idx011035,val,CC(O)=N[C@H]1[C@H](Oc2ccc([N+](=O)[O-])cc2)O[C@H](CO)[C@@H](O)[C@@H]1O,MVQKESQAALEERESERNANPAAASGASLEQSVAPAPGEDNPSGAGAAAVVGAAGGARRFLCGVVEGFYGRPWVMEQRKELFRRLQKWELNTYLYAPKDDYKHRMFWREMYSVEEAEQLMTLISAAREYEIEFIYAISPGLDITFSNPKEVSTLKRKLDQVSQFGCRSFALLFDDIDHNMCAADKEVFSSFAHAQVSITNEIYQYLGEPETFLFCPTEYCGTFCYPNVSQSPYLRTVGEKLLPGIEVLWTGPKVVSKEIPVESIEEVSKIIKRAPVIWDNIHANDYDQKRLFLGPYKGRSTELIPRLKGVLTNPNCEFEANYVAIHTLATWYKSNMNGVRKDVVMTDSEDSTVSIQIKLENEGSDEDIETDVLYSPQMALKLALTEWLQEFGVPHQYSSRQVAHSGAKTSVVDGTPLVAAPSLNATTVVTTVYQEPIMSQGAALSGEPSVLTKEEEKKQPDEEPMDMVVEKQEEAEHKNDNQILTEIVEAKMAEELRPMDTDKESMAESKSPEMSMQEDCIPDVAPMQTDEQTQKEQFVPGPNEKPLYTAEPVTLEDLQLLADLFYLPYEHGPKGAQMLREFQWLRANSSVVSVNCKGKDSEKIEEWRSRAAKFEEMCALVMGMFTRLSNCANRTILYDMYSYVWDIKSIMSMVKSFVQWLGCRSHSSAQFLIGDQEPWAFRGGLAGEFQRLLPIDGANDLFFQPPPLTPTSKVYTIRPYFPKDEASVYKICREMYDDGVGFPFQSQPDLIGDKLVGGLLSLSLDYCFVLEDEDGICGYALGTVDVTPFIKKCKISWIPFMQEKYTKPNGDKELSEAEKIMLSFHEEQEVLPETFLANFPSLIKMDIHKKVTDPSVAKSMMACLLSSLKANGSRGAFCEVRPDDKRILEFYSKLGCFEIAKMEGFPKDVVILGRSL,val_WT_idx011035,veratryl alcohol +val_MD_idx006048,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](O)[C@H]1O,MIAAGAKSLLGLSMASPKGIFDSNSMSNSRSVVVVRACVSMDGSQTLSHNKNGSIPEVKSINGHTGQKQGPLSTVGNSTNIKWHECSVEKVDRQRLLDQKGCVIWVTGLSGSGKSTLACALNQMLYQKGKLCYILNGDNVRHGLNRDLSFKAEDRAENIRRVGEVAKLFADAGIICIASLISPYRTDRDACRSLLPEGDFVEVFMDVPLSVCEARDPKGLYKLARAGKIKGFTGIDDPYEPPLNCEISLGREGGTSPIEMAEKVVGYLDNKGYLQA,val_MD_idx006048,atp +val_WT_idx005690,val,COC(=O)C(C)(C)CO,MKQIAFIGLGHMGAPMATNLLKAGYLLNVFDLVQSAVDGLVAAGASAARSARDAVQGADVVISMLPASQHVEGLYLDDDGLLAHIAPGTLVLECSTIAPTSARKIHAAARERGLAMLDAPVSGGTAGAAAGTLTFMVGGDAEALEKARPLFEAMGRNIFHAGPDGAGQVAKVCNNQLLAVLMIGTAEAMALGVANGLEAKVLAEIMRRSSGGNWALEVYNPWPGVMENAPASRDYSGGFMAQLMAKDLGLAQEAAQASASSTPMGSLALSLYRLLLKQGYAERDFSVVQKLFDPTQGQ,val_WT_idx005690,atp +val_MD_idx000004,val,N[C@@H](CCC(O)=N[C@@H](CSCO)C(O)=NCC(=O)O)C(=O)O,MANEVIKCKAAVAWEAGKPLSIEEIEVAPPKAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKISVTQGKGLMPDGTSRFTCKGKTILHYMGTSTFSEYTVVADISVAKIDPLAPLDKVCLLGCGISTGYGAAVNTAKLEPGSVCAVFGLGGVGLAVIMGCKVAGASRIIGVDINKDKFARAKEFGATECINPQDFSKPIQEVLIEMTDGGVDYSFECIGNVKVMRAALEACHKGWGVSVVVGVAASGEEIATRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTHNLSFDEINKAFELMHSGKSIRTVVKI,val_MD_idx000004,nad+ +val_WT_idx002202,val,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS,MPIRVPDELPAVNFLREENVFVMTTSRASGQEIRPLKVLILNLMPKKIETENQFLRLLSNSPLQVDIQLLRIDSRESRNTPAEHLNNFYCNFEDIQDQNFDGLIVTGAPLGLVEFNDVAYWPQIKQVLEWSKDHVTSTLFVCWAVQAALNILYGIPKQTRTEKLSGVYEHHILHPHALLTRGFDDSFLAPHSRYADFPAALIRDYTDLEILAETEEGDAYLFASKDKRIAFVTGHPEYDAQTLAQEFFRDVEAGLDPDVPYNYFPHNDPQNTPRASWRSHGNLLFTNWLNYYVYQITPYDLRHMNPTLD,val_WT_idx002202,nadph +val_MD_idx002778,val,O=C(CO)COP(=O)(O)O,MKKVERFEVPRTIIFGPGALEKTPEVIPPSGRVLIITGKASARKYAERVAELLKQNCEIISYDQVELEKPGFDLVIGIGGGRPLDMAKVYSYIHKKPFVAIPTSASHDGIASPYVSFSLTQRFSKYGKISSSPVAIIADTSIILSAPSRLLKAGIGDLLGKIIAVRDWQLAHRLKGEEYSEYAAHLSLTSYKIAVGNAQKIKNFIREEDVRVLVKALIGCGVAMGIAGSSRPCSGSEHLFAHAIEVRVEKEDEVVHGELVALGTIIMAYLHGINWRRIKRIADIIGLPTSLRQANIDVDLALEALTTAHTLRPDRYTILGDGLSREAAKRALEDVELI,val_MD_idx002778,syringaldazine +val_WT_idx012811,val,O=Cc1cccs1,MVTAHFVLIHTICHGAWIWHKLKPALERAGHKVTALDMAASGIDPRQIEQINSFDEYSEPLLTFLEKLPQGEKVIIVGESCAGLNIAIAADRYVDKIAAGVFHNSLLPDTVHSPSYTVEKLLESFPDWRDTEYFTFTNITGETITTMKLGFVLLRENLFTKCTDGEYELAKMVMRKGSLFQNVLAQRPKFTEKGYGSIKKVYIWTDQDKIFLPDFQRWQIANYKPDKVYQVQGGDHKLQLTKTEEVAHILQEVADAYA,val_WT_idx012811,n1-acetylspermine +val_WT_idx008383,val,Nc1cc(Cl)ccc1O,MTLDLDAYFARIGWTGNPRPTLEVLRSLHRAHLIGIPFENLEPVLGSAPSLALDDLEAKLVHGGRGGYCYEHNTLFSAVLRQIGFSVTPLTARVVLGAAPGDIRPRTHMLMRVDVAGEPHPYLADVGFGAVGALLEPIELVEDAELSDAPRRHRLVHAPHHGPLPLWELQAGQGGSWEPQYDFTLDPYEKPDYEVINWFIATHPRSPFRQAVYAQRTRIGSHLALSGLDLVETADDGTIRERRLEDGDEALRVLTDDFGIRLPEGVRLPE,val_WT_idx008383,2-phospho-d-glycerate +val_WT_idx012349,val,C[N+](C)(C)CCOP(=O)(O)OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(=N)nc2O)[C@H](O)[C@@H]1O,MDDKPNPEALSDSSERLFSFGVIADVQFADLEDGFNFQGTRRRYYRHSLLHLQGAIEDWNNESSMPCCVLQLGDIIDGYNAQYNASKKSLELVMDMFKRLKVPVHHTWGNHEFYNFSREYLTHSKLNTKFLEDQIVHHPETMPSEDYYAYHFVPFPKFRFILLDAYDLSVLGVDQSSPKYEQCMKILREHNPNTELNSPQGLSEPQFVQFNGGFSQEQLNWLNEVLTFSDTNQEKVVIVSHLPIYPDASDNVCLAWNYRDALAVIWSHECVVCFFAGHTHDGGYSEDPFGVYHVNLEGVIETAPDSQAFGTVHVYPDKMMLKGRGRVPDRIMNYKKERAFHC,val_WT_idx012349,nadph +val_WT_idx007301,val,CC=O,MNIRTKVEQLCARMHDEPQFPTQGLTLFVDLERRETRRKYLPRDVLQTFLGGRGANMYLLYNLLQEERDALDPEVPLIFGAGTLTGDMPAATRGNFTSRSPESDAILDTNGGDYFPSFVKRHGYDHIVLYGLAPQWTLLRIAHDEVQFLDATPYVGLDNLEIPGAIERDFDCTERKDMALARITSAGENLALCSGIMGGIKAIWARGGGGAKMGALRLKAIMVHGKPGEAPKVKELKEHNKVIGKKITSTSVIKNALKQVGTPFLYKPSRVLGALGTMNNQKTAWHESLDADNFDPYRPGMDGCYKCPVHCRNLNDMTPEGKGGWGSAALKGLKGNASYDKAQADVEHGKERTYNGIHNDGQFDKYDKGDGPEYVTVGKFGPMIGLKEPEHVLRLNNILNDLGLDSSSTGSAIAWAMELWQRGIIDASHTGGLDLSWGNYETVEKLLFMTAKREGFGDTIADSSRAVERGKYPKEALDYRMAVKGLFQSDPHDARILKAFALGLSVATRGMDHLRNRVTLEINARINDDAAFKTQLYGGAVVPEPNGYGGKEFAVRRCENTFAVGDSVGMCRFNTKLFNSPTTPDCGDFATQVSTATDVTLSADELNEIGRNITGIERLLNFRLGLRAKDDTLPRRWFDEEIEVGPFKGEKVDRKEFEAMKSRFYTVTGLNAEGVPAADWHEQLAHTMTGFAVRVELPKPLPGAPDKDIVIDEPVSNVIALRDALRRRFPEAQEELGDHSWNVAVNGRMVLSGERETALNDGDRVTLVPIIAGG,val_WT_idx007301,nitrocefin +val_WT_idx009229,val,O=C[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MDIKINDITLGNNSPFVLFGGINVLESLDSTLQTCAHYVEVTRKLGIPYIFKASFDKANRSSIHSYRGVGLEEGLKIFEKVKAEFGIPVITDVHEPHQCQPVAEVCDVIQLPAFLARQTDLVVAMAKTGNVVNIKKPQFLSPSQMKNIVEKFHEAGNGKLILCERGSSFGYDNLVVDMLGFGVMKQTCGNLPVIFDVTHSLQTRDAGSAASGGRRAQALDLALAGMATRLAGLFLESHPDPKLAKCDGPSALPLHLLEDFLIRIKALDDLIKSQPILTIE,val_WT_idx009229,atp +val_WT_idx008309,val,CCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MQNILLEVPVGVSGRHVHLTREHLQTLFGPGYELTKLRDVVQPGQFAAKETVTIVGPKGVLEKVRVLGPLRSYTQVEISRTDSFKLGVNPPIRDSGDHEGSPGCVLVGPAGVVTLKQGVIIALRHIHMHTDEAKRYGLKDKDLVTVQVGGERGLIFTNVLVRVNPNFRLEFHVDTDEANACLLNNNDMVQVLTPAAAEALGLVS,val_WT_idx008309,l-glutamine +val_WT_idx002669,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKKTKIVCTIGPKTESEEMLAKMLDAGMNVMRLNFSHGDYAEHGQRIQNLRNVMSKTGKTAAILLDTKGPEIRTMKLEGGNDVSLKAGQTFTFTTDKSVIGNSEMVAVTYEGFTTDLSVGNTVLVDDGLIGMEVTAIEGNKVICKVLNNGDLGENKGVNLPGVSIALPALAEKDKQDLIFGCEQGVDFVAASFIRKRSDVIEIREHLKAHGGENIHIISKIENQEGLNNFDEILEASDGIMVARGDLGVEIPVEEVIFAQKMMIEKCIRARKVVITATQMLDSMIKNPRPTRAEAGDVANAILDGTDAVMLSGESAKGKYPLEAVSIMATICERTDRVMNSRLEFNNDNRKLRITEAVCRGAVETAEKLDAPLIVVATQGGKSARAVRKYFPDATILALTTNEKTAHQLVLSKGVVPQLVKEITSTDDFYRLGKELALQSGLAHKGDVVVMVSGALVPSGTTNTASVHVL,val_WT_idx002669,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +val_MD_idx003734,val,CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,MLLLGLLLLLPLLAGARLLWNWWKLRSLHLPPLAPGFLHLLQPDLPIYLLGLTQKFGPIYRLHLGLQDVVVLNSKRTIEEAMVKKWADFAGRPEPLTYKLVSRNYPDLSLGDYSLLWKAHKKLTRSALLLGIRDSMEPVVEQLTQEFCERMRAQPGTPVAIEEEFSLLTCSNICYLTFGDKIKDDNLMPAYYKCIQEVLKTWSHWSIQIVDVIPFLRFFPNPGLRRLKQAIEKRDHIVEMQLRQHKESLVAGQWRDMMDYMLQGVAQPSMEEGSGQLLEGHVHMAAVDLLIGGTETTANTLSWAVVFLLHHPEIQQRLQEELDHELGPGASSSRVPYKDRARLPLLNATIAEVLRLRPVVPLALPHRTTRPSSISGYDIPEGTVIIPNLQGAHLDETVWERPHEFWPDRFLEPGKNSRALAFGCGARVCLGEPLARLELFVVLTRLLQAFTLLPSGDALPSLQPLPHCSVILKMQPFQVRLQPRGMGAHSPGQSQ,val_MD_idx003734,6-methyltetrahydropterin +val_MD_idx003381,val,CC(C)c1ccc(O)cc1,MSKTQEFRPLTLPPKLSLSDFNEFIQDIIRIVGSENVEVISSKDQIVDGSYMKPTHTHDPHHVMDQDYFLASAIVAPRNVADVQSIVGLANKFSFPLWPISIGRNSGYGGAAPRVSGSVVLDMGKNMNRVLEVNVEGAYCVVEPGVTYHDLHNYLEANNLRDKLWLDVPSLGGGSVLGNAVERGVGYTPYGDHWMMHSGMEVVLANGELLRTGMGALPDPKRPETMGLKPEDQPWSKIAHLFPYGFGPYIDGLFSQSNMGIVTKIGIWLMPNPRGYQSYLITLPKDGDLKQAVDIIRPLRLGMALQNVPTIRHILLDAAVLGDKRSYSSRTEPLSDEELDKIAKQLNLGRWNFYGALYGPEPIRRVLWETIKDAFSAIPGVKFYFPEDTPENSVLRVRDKTMQGIPTYDELKWIDWLPNGAHLFFSPIAKVSGEDAMMQYAVTKKRCQEAGLDFIGTFTVGMREMHHIVCIVFNKKDLIQKRKVQWLMRTLIDDCAANGWGEYRTHLAFMDQIMETYNWNNSSFLRFNEVLKNAVDPNGIIAPGKSGVWPSQYSHVTWKL,val_MD_idx003381,l-tryptophan +val_MD_idx000376,val,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPARGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDPHK,val_MD_idx000376,methanol +val_MD_idx008757,val,O=C(O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MTPFMTEDFLLDTEFARRLYHDYAKDQPIFDYHCHLPPQQIAEDYRFKNLYDIWLKGDHFKWRAMRTNGVAERLCTGDASDREKFDAWAATVPHTIGNPLYHWTHLELRRPFGITGKLLSPSTADEIWNECNELLAQDNFSARGIMQQMNVKMVGTTDDPIDSLEHHAEIAKDGSFTIKVLPSWRPDKAFNIEQATFNDYMAKLGEVSDTDIRRFADLQTALTKRLDHFAAHGCKVSDHALDVVMFAEANEAELDSILARRLAGETLSEHEVAQFKTAVLVFLGAEYARRGWVQQYHIGALRNNNLRQFKLLGPDVGFDSINDRPMAEELSKLLSKQNEENLLPKTILYCLNPRDNEVLGTMIGNFQGEGMPGKMQFGSGWWFNDQKDGMERQMTQLAQLGLLSRFVGMLTDSRSFLSYTRHEYFRRILCQMIGRWVEAGEAPADINLLGEMVKNICFNNARDYFAIELN,val_MD_idx008757,n(omega)-(l-arginino)succinate +val_MD_idx002193,val,[Mg+2],MATSTETISSLAQPFVHLENPINSPLVKETIRPRNDTTITPPPTQWSYLCHPRVKEVQDEVDGYFLENWKFPSFKAVRTFLDAKFSEVTCLYFPLALDDRIHFACRLLTVLFLIDNVLEHMSFADGEAYNNRLIPISRGDVLPDRTKPEEFILYDLWESMRAHDAELANEVLEPTFVFMRAQTDRARLSIHELGHYLEYREKDVGKALLSALMRFSMGLRLSADELQDMKALEANCAKQLSVVNDIYSYDKEEEASRTGHKEGAFLCSAVKVLAEESKLGIPATKRVLWSMTREWETVHDEIVAEKIASPDGCSEAAKAYMKGLEYQMSGNEQWSKTTRRYN,val_MD_idx002193,nadp+ +val_WT_idx008496,val,NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)C[C@@H]1O,MTGSAATIRPAKAADAVAWAQLRLGLWPDADDPLETLVAALAEDAGAVFLACAAGGQAIGFAEVRLRHDYVNGTDSSPVGFLEGWYVQPQWQGRGVGRALLAAVRAWTRDAGCRELASDSRVEDVQAHAAHRACGFEETERVVYFRMPLEPSA,val_WT_idx008496,l-malate +val_WT_idx013513,val,OCC1(O)OC[C@@H](O)[C@@H](O)[C@H]1O,MEVRTIKSVQEIIDSSLKLIESMVEDNKTDKEIADKLGVGYSTYKKYKATNDDLKAVISEGKDKKNQRVEQAVFKTAVGYTYWEEVATKVKCQELAEDGTTILEKESVVISEVKKYKGPDLAAQKYWLNNREKSQWKEDPHGVENNKKLTKLKEKEVNSKAISL,val_WT_idx013513,gentamicin +val_WT_idx002174,val,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CC(=O)O,MNINQINTKLIKPITPTPQNLKNYHISFLDQHVVKKYIAVVLYYQSAPDNGRLEDSLAETLVHFYPLAGRYIKTDLTVDCSDQGAEFIEAEARGDVRVTDLIGKTDTIHLCPEQYFGLDEGVDDPLLSIQVTRFSCGGATIAVSVSHRVFDVSSLETFLSAWSSASKTGGGVAPVIPSFALASLLPNKDEKFGLDSNKCQGKEQKIAVKRLLFEKRALTRLTSERTSGVRAACAVIAKALIRLDRTTHGKSRDFVVFQPINMRGRTGVPSPKNACGNMSFGSFTRRVSAKEEVGIGELVGLIGDGVRRGIAEYTEILCPDRDGRDVIIHVRNKNIKEVFKSETFVVSFTDWSKFGFYEVDFGWGRPIWSGVGPQRPRGNQTIMMRSKEGDGIEAWVHLNEDDMDLFEQDVEIKLFLS,val_WT_idx002174,oxalosuccinate +val_WT_idx006794,val,CCc1cc(C(=N)S)ccn1,MAKRVAIVGAGVSGLASIKCCLEEGLEPTCFERSDDLGGLWRFTEHVEEGRASLYKSVVSNSCKEMSCYSDFPFPEDYPNYVPNSQFLEYLKMYANHFDLLKHIQFKTKVCSVTKCSDSAVSGQWEVVTMHEEKQESAIFDAVMVCTGFLTNPYLPLDSFPGINAFKGQYFHSRQYKHPDIFKDKRVLVIGMGNSGTDIAVEASHLAEKVFLSTTGGGWVISRIFDSGYPWDMVFMTRFQNMLRNSLPTPIVTWLMERKINNWLNHANYGLIPEDRTQLKEFVLNDELPGRIITGKVFIRPSIKEVKENSVIFNNTSKEEPIDIIVFATGYTFAFPFLDESVVKVEDGQASLYKYIFPAHLQKPTLAIIGLIKPLGSMIPTGETQARWAVRVLKGVNKLPPPSVMIEEINARKENKPSWFGLCYCKALQSDYITYIDELLTYINAKPNLFSMLLTDPHLALTVFFGPCSPYQFRLTGPGKWEGARNAIMTQWDRTFKVIKARVVQESPSPFESFLKVFSFLALLVAIFLIFL,val_WT_idx006794,7-methylguanosine 5'-phosphate +val_MD_idx004372,val,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MLLFETVREMGHEQVLFCHSKNPEIKAIIAIHDTTLGPAMGATRILPYINEEAALKDALRLSRGMTYKAACANIPAGGGKAVIIANPENKTDDLLRAYGRFVDSLNGRFITGQDVNITPDDVRTISQETKYVVGVSEKSGGPAPITSLGVFLGIKAAVESRWQSKRLDGMKVAVQGLGNVGKNLCRHLHEHDVQLFVSDVDPIKAEEVKRLFGATVVEPTEIYSLDVDIFAPCALGGILNSHTIPFLQASIIAGAANNQLENEQLHSQMLAKKGILYSPDYVINAGGMINVYNEMIGYDEEKAFKQVHNIYDTLLAIFEIAKEQGVTTNDAARRLAEDRINNSKRSKSKAIAA,val_MD_idx004372,l-norvaline +val_WT_idx013078,val,COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)/C=C/c1ccc(O)cc1,MRASFLLTAGLATAAVGRAKSVPKKFPFKPENSKTTGTNAIPIVYGLSESQPNSVGGSWWSSSYITTTNNEQYVVLAHYLDNPVYTYFRASTLNLETNEYHQYVTVGSSTPNITTLDVSVGNNGIKSESEDNLSKLRSYSNHDNVTFDITYDATTGAVANGGAGTFQFGEGLTWEFGLPSAKTEGSLTVHGEKLAIDPAKSHTWYDRQWGNTAAIPSNWTWFQLHIPSTEYKISAWIFSDPFRNTETRFATIRGANDETLVLPLEFTPIYKRTYESATGRVTYPLDWKLKISGFGDFKLSSYTEDQELVGEDALQTAYEGFITFSGNVHSKPVQGYGLVEIVYSTWDV,val_WT_idx013078,s-adenosyl-l-methionine +val_WT_idx010659,val,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])O)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)Cc1cccc([O-])c1,MSANFTDKNGRQSKGVLLLRTLAMPSDTNANGDIFGGWIMSQMDMGGAILAKEIAHGRVVTVAVESMNFIKPISVGDVVCCYGQCLKVGRSSIKIKVEVWVKKVASEPIGERYCVTDAVFTFVAVDNNGRSRTIPRENNQELEKALALISEQPL,val_WT_idx010659,"1,2-indandione" +val_WT_idx004267,val,NCCSSCCN,MADPVNLIPDRHQFPGLANKTYFNFGGQGILPTVALEAITAMYGYLQENGPFSIAANQHIQQLIAQLRQALAETFNVDPNTITITDNVTTGCDIVLWGLDWHQGDEILLTDCEHPGIIAIVQAIAARFGITYRFFPVAATLNQGDAAAVLANHLGPKTRLVILSHLLWNTGQVLPLAEIMAVCRRHQGNYPVRVLVDGAQSAGSLPLDFSRLEVDYYAFTGHKWFAGPAGVGGLYIHGDCLGEINPTYVGWRSITYGAKGEPTGWAEGGKRFEVATSAYPQYAGLLAALQLHQRQGTAEERYQAICQRSEFLWRGLNQLPHVHCLATSAPQAGLVSFTVDSPLGHRAIVQKLEEQRIYLRTIADPDCIRACCHYITDEEEINHLLARLADFGP,val_WT_idx004267,l-dihydroorotate +val_MD_idx002865,val,O=C(O)CC[C@H](C(=O)O)[C@@H](O)C(=O)O,MYRVAVIPGDGIGPEVIDGAVRVLKAVTGRVRFEYYEGGVDVFQECGSPIREEDLEEIRRSDAVLFGATTTPFDLPGYRALILTLRKELGLYANLRIIPDLRTGREIVIVRENSEGLYFGIGAVVNGRAVDVRLITREGAERIARFAVEQAKARGSFITFVHKANVLTGDKFFRRIVREVAGEEGVEVRDAIIDSFTIKLVRNPWEHGVILSENLFGDILSDLATVHAGSIGIVPSGNYGDGIALFEPVHGSAPDIAGKGIANPIGAILSGAMLLDYLGLDGSLIRAAVRGYVVNGELTPDMGGRARTEDVVRGIIGEIEDLLSMDEVWRDEIRLSRLESDISRMAG,val_MD_idx002865,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +val_WT_idx012033,val,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)Cc3cccs3)[C@H]2SC1,MNIKALLLITSAIFISACSPYIVTANPNHSASKSDDKAEKIKNLFNEAHTTGVLVIHQGQTQQSYGNDLARASTEYVPASTFKMLNALIGLEHHKATTTEVFKWDGEKRLFPEWEKNMTLGDAMKASAIPVYQDLARRIGLELMSKEVKRVGYGNADIGTQVDNFWLVGPLKITPQQEAQFAYKLANKTLPFSQKVQDEVQSMLFIEEKNGNKIYAKSGWGWDVNPQVGWLTGWVVQPQGNIVAFSLNLEMKKGIPSSVRKEITYKSLEQLGIL,val_WT_idx012033,d-glyceraldehyde 3-phosphate +val_MD_idx001283,val,NCCCC(=O)O,MNSNKELMQRRSQAIPRGVGQIHPIFADRAENCRVWDVEGREYLDFAGGIAVLNTGHLHPKVVAAVEAQLKKLSHTCFQVLAYEPYLELCEIMNQKVPGDFAKKTLLVTTGSEAVENAVKIARAATKRSGTIAFSGAYHGRTHYTLALTGKVNPYSAGMGLMPGHVYRALYPCPLHGISEDDAIASIHRIFKNDAAPEDIAAIVIEPVQGEGGFYASSPAFMQRLRALCDEHGIMLIADEAQSGAGRTGTLFAMEQMGVAPDLTTFAKSIAGGFPLAGVTGRAEVMDAVAPGGLGGTYAGNPIACVAALEVLKVFEQENLLQKANDLGQKLKDGLLAIAEKHPEIGDVRGLGAMIAIELFEDGDHNKPDAKLTAEIVARARDKGLILLSCGPYYNVLRILVPLTIEDAQIRQGLEIISQCFDEAKQ,val_MD_idx001283,nadph +val_MD_idx006925,val,O=[N+]([O-])c1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1,MKLLVVLSLVAVACNASIVRQQRRFPDDFLFGTATASYQIEGAWDEDGKGENIWDYMVHNTPEVIRDLSNGDIAADSYHNYKRDVEMMRELGLDAYRFSLSWARILPTGMANEVNPAGIAFYNNYIDEMLKYNITPLITLYHWDLPQKLQELGGFANPLISDWFEDYARVVFENFGDRVKMFITFNEPREICFEGYGSATFAPILNATAMGAYLCAKNLVTAHAKAYYLYDREFRPVQGGQCGITISVNWFGPATPTPEDEMAAELRRQGEWGIYAHPIFSAEGGFPKELSDKIAEKSAQQGYPWSRLPEFTEEEKAFVRGTSDLIGVNHYTAFLVSATERKGPYPVPSLLDDVDTGSWADDSWLKSASAWLTLAPNSIHTALTHLNNLYNKPVFYITENGWSTDESRENSLIDDDRIQYYRASMESLLNCLDDGINLKGYMAWSLMDNFEWMEGYIERFGLYEVDFSDPARTRTPRKAAFVYKHIIKHRVVDYEYEPETMVMTIDEGH,val_MD_idx006925,"7-o-beta-d-glucosyl-5,7,4'-trihydroxyflavone" +val_WT_idx000138,val,CCO,MSTAGKVIKCKAAVLWEVMKPFSIEDVEVAPPKAYEVRIKMVTVGICGTDDHVVSGTMVTPLPVILGHEAAGIVESVGEGVTTVEPGDKVIPLALPQCGKCRICKTPERNYCLKNDVSNPRGTLQDGTSRFTCRGKPIHHFLGVSTFSQYTVVDENAVAKIDAASPMEKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSINPMLLLTGRTWKGAVYGGFKSKEDIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLRSGKSIRTILTF,val_WT_idx000138,nad+ +val_MD_idx009315,val,O=C([O-])O,MWNSRKVGVLGGGQLGRMLVESANRLNIQVNVLDADNSPAKQISAHDGHVTGSFKEREAVRQLAKTCDVVTAEIEHVDTYALEEVASEVKIEPSWQAIRTIQNKFNQKEHLRKYGIPMAEHRELVENTPAELAKVGEQLGYPLMLKSKTMAYDGAGNFRVNSQDDIPEALEALKDRPLYAEKWAYFKMELAVIVVKTKDEVLSYPTVETVQEDSICKLVYAPARNVSDAINQKAQELARKAVAAFDGKGVFGVEMFLLEDDSIMLCEIASRIHNSGHYTIEGCALSQFDAHLRAILDLPIPAQSLEIRQPSIMLNIIGGAAPDTHLQAAECALSIPNASIHLYSKGAAKPGRKMGHITVTAPTMHEAETHIQPLIDVVDRIRAQRTDIKTQPAPSGPSKPAPSVAVVMGSDSDLKTLVPGLKLLRDYFGIHPAVDITSAHRTPTFMAEYSAGAAARGIKVIIAAAGGAAHLPGMAAAHTALPVIGVPVKGSSLDGVDSLYSIVQMPRGVPVATVGINNSINAALLAARILGAFDPAIQRKVEAYAEQARAENMELKGTKMQELGWEKYFEQM,val_MD_idx009315,adp +val_MD_idx006641,val,CCCC(=O)Oc1ccc([N+](=O)[O-])cc1,MANPYERGPNPTDALLEARSGPFSVSEENASRFGADGFGGGTIYYPRENNTYGAVAISPGYTGTQASVAWLGERIASHGFVVITIDTNTTLDQPDSRARQLNAALDYMINDASSAVRSRIDSSRLAVMGHSMGGGGTLRLASQRPDLKAAIPLTPWHLNKNWSSVRVPTLIIGADLDTIAPVLTHARPFYNSLPTSISKAYLELDGATHFAPNIPNKIIGKYSVAWLKRFVDNDTRYTQFLCPGPRDGLFGEVEEYRSTCPF,val_MD_idx006641,benzoyl-coa +val_WT_idx005738,val,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MAGGGVEDTYGEDRATEDQLITPWSFSVASGYTLLRDPRHNKGLAFSEAERDAHYLRGLLPPSIVSQELQEKKLMHNLRNYTVPLQRYIAMMDLQERNERLFYKLLIDNVEELLPVVYTPTVGEACQKYGSIYRRPQGLYISLKDKGKILEVLKNWPERSIQVIVVTDGERILGLGDLGCQGMGIPVGKLSLYTALGGVRPSACLPITIDVGTNNESLLNDEFYIGLKQRRATGEEYHELLEEFMTAVKQNYGEKVLVQFEDFANHNAFDLLAKYSKSHLVFNDDIQGTASVVLAGLIAALKVVGGTLADHTYLFLGAGEAGTGIAELIALEMSKQTEIPINDCRKKVWLVDSRGLIVESRKESLQHFKQPFAHEHEPVKTLLEAVQSIKPTVLIGTSGVGKTFTQEVVEAMAAFNEKPVIFALSNPTSHSECTAEEAYTWTKGSAVFASGSPFDAVEYEGKTYVPGQSNNAYIFPGFGLGVVISGAIRVHDDMLLAASEALAEQVSEDNFARGLIFPPFTNIRKISAHIAAKVAAKAYELGLASRLPRPDDLVKYAESCMYTPAYRCYR,val_WT_idx005738,atp +val_MD_idx000113,val,C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,MDSISLRVALNDGNFIPVLGFGTTVPEKVAKDEVIKATKIAIDNGFRHFDSAYLYEVEEEVGQAIRSKIEDGTVKREDIFYTSKLWSTFHRPELVRTCLEKTLKSTQLDYVDLYIIHFPMALQPGDIFFPRDEHGKLLFETVDICDTWEAMEKCKDAGLAKSIGVSNFNCRQLERILNKPGLKYKPVCNQVECHLYLNQSKMLDYCKSKDIILVSYCTLGSSRDKAWVDQKSPVLLDDPVLCAIAKKYKQTPALVALRYQLQRGVVPLIRSFNAKRIKELTQVFEFQLASEDMKALDGLNRNFRYNNAKYFDDHPNHPFTDE,val_MD_idx000113,nad+ +val_MD_idx002187,val,O=C(CO)COP(=O)(O)O,MELTTRTLPARKHIALVAHDHCKQMLMSWVERHQPLLEQHVLYATGTTGNLISRATGMNVNAMLSGPMGGEQQVGALISEGKIDVLIFFWDPLNAVPHDPDVKALLRLATVWNIPVATNVATADFIIQSPHFNDAVDILIPDYQRYLADRLK,val_MD_idx002187,isocitrate +val_MD_idx002678,val,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MWESKFSKEGLTFDDVLLVPAQSDVLPRDVDLSVELTKTLKLNIPVISAGMDTVTESAMAIAMARQGGLGIIHKNMSIEQQAEHVDKVKRSERGVITNPFFLTPDHQVFDAEHLMGKYRISGVPIVDNKDDQKLVGIITNRDLRFISDYSMKISDVMTKEELVTAPVGTTLDEAEKILQKHKIEKLPLVDDQNKLKGLITIKDIEKVIEFPNSSKDEHGRLIVGAAVGVTGDTMTRVSKLVEANVDVIVVDTAHGHSRGVLNTVAKIRETYPELNIIAGNVATAEATKALIEAGANIVKVGIGPGSICTTRVVAGVGVPQITAIYDCATEARKHGATIIADGGIKFSGDITKALASGGHAVMLGSLLAGTSESPGETEIYQGRRFKVYRGMGSVAAMEKGSKDRYFQEENKKFVPEGIEGRTPYKGPVEETVYQLVGGLRSGMGYCGSKDLRALREEAQFIRMTGAGLRESHPHDVQITKESPNYTIS,val_MD_idx002678,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)" +val_WT_idx004871,val,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MASSASKTNIGVFTNPQHDLWISEASPSLESVQKGEELKEGEVTVAVRSTGICGSDVHFWKHGCIGPMIVECDHVLGHESAGEVIAVHPSVKSIKVGDRVAIEPQVICNACEPCLTGRYNGCERVDFLSTPPVPGLLRRYVNHPAVWCHKIGNMSYENGAMLEPLSVALAGLQRAGVRLGDPVLICGAGPIGLITMLCAKAAGACPLVITDIDEGRLKFAKEICPEVVTHKVERLSAEESAKKIVESFGGIEPAVALECTGVESSIAAAIWAVKFGGKVFVIGVGKNEIQIPFMRASVREVDLQFQYRYCNTWPRAIRLVENGLVDLTRLVTHRFPLEDALKAFETASDPKTGAIKVQIQSLE,val_WT_idx004871,tryptamine +val_WT_idx004339,val,OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O,MLNETPALAPDGQPYRLLTLRNNAGMVVTLMDWGATLLSARIPLSDGSVREALLGCASPECYQDQAAFLGASIGRYANRIANSRYTFDGETVTLSPSQGVNQLHGGPEGFDKRRWQIVNQNDRQVLFALSSDDGDQGFPGNLGATVQYRLTDDNRISITYRATVDKPCPVNMTNHVYFNLDGEQSDVRNHKLQILADEYLPVDEGGIPHDGLKSVAGTSFDFRSAKIIASEFLADDDQRKVKGYDHAFLLQAKGDGKKVAAHVWSADEKLQLKVYTTAPALQFYSGNFLGGTPSRGTEPYADWQGLALESEFLPDSPNHPEWPQPDCFLRPGEEYSSLTEYQFIAE,val_WT_idx004339,d-aspartate +val_WT_idx008227,val,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)/C=C/c1ccc(O)cc1,MTIKGSGSAAFEGTRLCPRVIKPDGPATILAIGTSNPTNIFEQSTYPDFFFDVTNCNDKTELKKKFQRICDKSGIKKRHFHLTDEILRKNPSICKFKEASLDPRQDIAVLEVPKLAKEAAISAIKQWGQPKSKITHLVFATTSGVDMPGADFQLAKLLGLRPTVKRVMLYQQGCYAGATVLRVAKDLAENNKGARVLVACSEVTAVTFRAPSETHLDGLVGSALFGDGAAALIVGSDPVPQEEKPLFEIHWAGEAVLPDSDGAINGHLREAGLIFHLLKDVPGLISKNIDKVLAEPLEYVHFPSYNDMFWAVHPGGPAILDQIEAKLGLSTDKMQASRDVLASYGNMSSASVLFVLDQIRKNSEELHLPTTGEGFEWGFVIGFGPGLTVETLLLRSINI,val_WT_idx008227,d-fructose 1-phosphate +val_WT_idx002354,val,C[C@]12CCC(=O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,MAEKPKLHYFNARGRMESTRWLLAAAGVEFEEKFIKSAEDLDKLRNDGYLMFQQVPMVEIDGMKLVQTRAILNYIASKYNLYGKDIKERALIDMYIEGIADLGEMILLLPVCPPEEKDAKLALIKEKIKNRYFPAFEKVLKSHGQDYLVGNKLSRADIHLVELLYYVEELDSSLISSFPLLKALKTRISNLPTVKKFLQPGSPRKPPMDEKSLEEARKIFRF,val_WT_idx002354,nad+ +val_MD_idx000437,val,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MGALDRRGFNRRVLLGGAAVATSLSLAPEARSDAGPAQAAPGGEVRRIKLYAERLADGQMGYGLEKGRATIPGPLIELNEGDTLHIEFENTMDVRASLHVHGLDYEVSSDGTTLNKSDVEPGGTRTYTWRTHAPGRRSDGTWRAGSAGYWHYHDHVVGTEHGTGGIRKGLYGPVIVRRKGDVLPDATHTIVFNDMLINNRPAHSGPNFEATVGDRVEFVMITHGEYYHTFHMHGHRWADNRTGMLTGPDDPSQVVDNKIVGPADSFGFQVIAGEGVGAGAWMYHCHVQSHSDGGMVGLFLVKKTDGTIPGYEPHEHSGQRAEHHH,val_MD_idx000437,benzyl alcohol +val_MD_idx005066,val,O=C(O)[C@@H]1CCN1,MDAESIEWKLTANLRNGPTFFQPLADSIEPLQFKLIGSDTVATAFPVFDTKYIPDSLINYLFKLFNLEIESGKTYPQLHSLTKQGFLNYWFHSFAVVVLQTDEKFIQDNQDWNSVLLGTFYIKPNYAPRCSHNCNAGFLVNGAHEGQKVGYRLAQVYLNWAPLLGYKYSIFNLVFVTNQASWKIWDKLNFQRIGLVPHAGILNGFSEPVDAIIYGKDLTKIEPEFLSME,val_MD_idx005066,l-serine +val_WT_idx011295,val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val_WT_idx011295,h2o2 +val_MD_idx006754,val,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccc(O)cc1,MHRTSNGSHATGGNLPDVASHYPVAYEQTLDGTVGFVIDEMTPERATASVEVTDTLRQRWGLVHGGAYCALAEMLATAATVAVVHEKGMMAVGQSNHTSFFRPVKEGHVRAEAVRIHAGSTTWFWDVSLRDDAGRLCAVSSMSIAVRPRRD,val_MD_idx006754,"sedoheptulose 1,7-bisphosphate" +val_WT_idx009271,val,C=C(C)CCOP(=O)(O)OP(=O)(O)O,MARDARKRTSSNFPQLPPAPDDYPTFPDTSTWPVVFPELPAAPYGGPCRPPQHTSKAAAPRIPADRLPNHVAIVMDGNGRWATQRGLARTEGHKMGEAVVIDIACGAIELGIKWLSLYAFSTENWKRSPEEVRFLMGFNRDVVRRRRDTLKKLGVRIRWVGSRPRLWRSVINELAVAEEMTKSNDVITINYCVNYGGRTEITEATREIAREVAAGRLNPERITESTIARHLQRPDIPDVDLFLRTSGEQRSSNFMLWQAAYAEYIFQDKLWPDYDRRDLWAACEEYASRTRRFGSA,val_WT_idx009271,atp +val_WT_idx003440,val,CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O,MKNRNRMIVNCVTASLMYYWSLPALAEQSSSEIKIVRDEYGMPHIYANDTWHLFYGYGYVVAQDRLFQMEMARRSTQGTVAEVLGKDFVKFDKDIRRNYWPDAIRAQIAALSPEDMSILQGYADGMNAWIDKVNTNPETLLPKQFNTFGFTPKRWEPFDVAMIFVGTMANRFSDSTSEIDNLALLTALKDKYGVSQGMAVFNQLKWLVNPSAPTTIAVQESNYPLKFNQQNSQTAALLPRYDLPAPMLDRPAKGADGALLALTAGKNRETIAAQFAQGGANGLAGYPTTSNMWVIGKSKAQDAKAIMVNGPQFGWYAPAYTYGIGLHGAGYDVTGNTPFAYPGLVFGHNGVISWGSTAGFGDDVDIFAERLSAEKPGYYLHNGKWVKMLSREETITVKNGQAETFTVWRTVHGNILQTDQTTQTAYAKSRAWDGKEVASLLAWTHQMKAKNWQEWTQQAAKQALTINWYYADVNGNIGYVHTGAYPDRQSGHDPRLPVPGTGKWDWKGLLPFEMNPKVYNPQSGYIANWNNSPQKDYPASDLFAFLWGGADRVTEIDRLLEQKPRLTADQAWDVIRQTSRQDLNLRLFLPTLQAATSGLTQSDPRRQLVETLTRWDGINLLNDDGKTWQQPGSAILNVWLTSMLKRTVVAAVPMPFDKWYSASGYETTQDGPTGSLNISVGAKILYEAVQGDKSPIPQAVDLFAGKPQQEVVLAALEDTWETLSKRYGNNVSNWKTPAMALTFRANNFFGVPQAAAEETRHQAEYQNRGTENDMIVFSPTTSDRPVLAWDVVAPGQSGFIAPDGTVDKHYEDQLKMYENFGRKSLWLTKQDVEAHKESQEVLHVQR,val_WT_idx003440,o2 +val_MD_idx006384,val,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,MEEKLKKTKIIFVVGGPGSGKGTQCEKIVQKYGYTHLSTGDLLRSEVSSGSARGKKLSEIMEKGQLVPLETVLDMLRDAMVAKVNTSKGFLIDGYPREVQQGEEFERRIGQPTLLLYVDAGPETMTQRLLKRGETSGRVDDNEETIKKRLETYYKATEPVIAFCEKRGIVRKVNAEGSVDSVFSQVCTHLDALK,val_MD_idx006384,gdp-l-galactose +val_MD_idx005256,val,OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,MNIKKFAKQATVLTFTTALLAGGATQAFAKETNQKPYKETYGISHITRHDMLQIPEQQKNEKYQVPEFDSSTIKNISSAKGLDVWDSWPLQNADGTVANYHGYHIVFALAGDPKNADDTSIYMFYQKVGETSIDSWKNAGRVFKDSDKFDANDSILKDQTQEWSGSATFTSDGKIRLFYTDFSGKHYGKQTLTTAQVNVSASDSSLNINGVEDYKSIFDGDGKTYQNVQQFIDEGNYSSGDNHTLRDPHYVEDKGHKYLVFEANTGTEDGYQGEESLFNKAYYGKSTSFFRQESQKLLQSDKKRTAELANGALGMIELNDDYTLKKVMKPLIASNTVTDEIERANVFKMNGKWYLFTDSRGSKMTIDGITSNDIYMLGYVSNSLTGPYKPLNKTGLVLKMDLDPNDVTFTYSHFAVPQAKGNNVVITSYMTNAGFYADKQSTFAPSFLLNIKGKKTSVVKDSILEQGQLTVNK,val_MD_idx005256,5-phospho-alpha-d-ribose 1-diphosphate +val_MD_idx005658,val,O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1,MPIDLYYVPGSAPCRNVLLAAKAVGVDLNLKLTDLKSGQHLTPEFIKLNPQHNVPTLDDNGFVLNESAAIMTYLADQYGKDDSLYPKDPKKRAKVNQRLYFDMGTLYQSFGDAYYPHMFGGAPLDEDKKKKLGDALVFLDGFLEKSAFVAGEDLTLADLAIVASISTIEAVEYDLSPYKNINSWYSKVKAAAPGYKEANEEGAKGFGQMFKAMTGK,val_MD_idx005658,atp +val_WT_idx005502,val,O=C1CO[C@H](CO)[C@@H](O)[C@@H]1O,MENIPTVGLGTWKASPGEVTDAVKLAINLGYRHFDCAYLYHNESEVGMGISEKIKEGVVKREDLFVVSKLWCTCHKKSLVKTACTNTLEALNLDYLDLYLIHWPMGFKPGEKDIPLDRNGKVIPSHTSFLDTWEAMEDLVFEGLVKNLGVSNFNHEQLERLLDKPGLRVRPITNQIECHPYLNQKKLIDFCHKRNVSVTAYRPLGGSGGGFHLMDDTVIRKIAKKHGKSPAQILIRFQIQRNLIVIPKSVTPSRIRENIQVFDFELTEKDMEELLSLDKNLRLATFPTTENHQDYPFHIEY,val_WT_idx005502,l-valine diff --git a/models/CatRange/benchmarks/retrained_comparators/runs/realkcat_kcat_esmc_fold5/dlkcat_input.tsv b/models/CatRange/benchmarks/retrained_comparators/runs/realkcat_kcat_esmc_fold5/dlkcat_input.tsv new file mode 100644 index 00000000..da29c0a2 --- /dev/null +++ b/models/CatRange/benchmarks/retrained_comparators/runs/realkcat_kcat_esmc_fold5/dlkcat_input.tsv @@ -0,0 +1,3788 @@ +Substrate Name Substrate SMILES Protein Sequence pair_id split +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MANEVIKCKAAVAWEAGKPLSIEEIEVAPPKAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKTILHYMGTSTFSEYTVVADISVAKIDPLAPLDKVCLLGCGISTGYGAAVNTAKLEPGSVCAVFGLGGVGLAVIMGCKVAGASRIIGVDINKDKFARAKEFGATECINPQDFSKPIQEVLIEMTDGGVDYSFECIGNVKVMRAALEACHKGWGVSVVVGVAASGEEIATRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTHNLSFDEINKAFELMHSGKSIRTVVKI train_WT_idx000000 train +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MLRLTSARSIVSPLRKGAFGSIRTLATSVPETQKGVIFYENGGKLEYKDIPVPKPKPNEILINVKYSGVCHTDLHAWKGDWPLPTKLPLVGGHEGAGVVVAMGENVKGWNIGDFAGIKWLNGSCMSCEYCELSNESNCPDADLSGYTHDGSFQQYATADAVQAARIPKGTDLAEVAPILCAGVTVYKALKSANLKAGDWVAISGAAGGLGSLAVQYAKAMGYRVVGIDGGEEKGKLVKQLGGEAFVDFTKTKDMVAEIQEITNGGPHGVINVSVSEAAMNASTQFVRPTGTVVLVGLPAGAVIKSEVFSHVVKSINIKGSYVGNRADTREAINFFANGHVHSPIKVVGLSELPKVYELMEQGKILGRYVVDTSN train_WT_idx000001 train +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MLRLTSARSIVSPLRKGAFGSIRTLATSVPETQKGVIFYENGGKLEYKDIPVPKPKPNEILINVKYSGVCHTDLHAWKGDWPLPTKLPLVGGHEGAGVVVAMGENVKGWNIGDFAGIKWLNGSCMSCEYCELSNESNCPDADLSGYTHDGSFQQYATADAVQAARIPKGTDLAEVAPILCAGVTVYKALKSANLKAGDWVAISGAAGGLGSLAVQYAKAMGYRVVGIDGGEEKGKLVKQLGGEAFVDFTKTKDMVAEIQEITNGGPHGVINVSVSEAAMNASTQFVRPTGTVVLVGLPAGAVIKSEVFSHVVKSINIKGSYVGNRADTREAINFFANGHVHSPIKVVGLSELPKVYELMEQGKILGRYVVDTSN train_WT_idx000003 train +nad+ CCO MSTAGKVIKCKAAVLWEPHKPFTIEDIEVAPPKAHEVRIKMVATGVCRSDDHAVSGSLFTPLPAVLGHEGAGIVESIGEGVTCVKPGDKVIPLFSPQCGKCRICKHPESNLCCQTKNLTQPKGALLDGTSRFSCRGKPIHHFISTSTFSQYTVVDDIAVAKIDAAAPLDKVCLIGCGFSTGYGSAVQVAKVTPGSTCAVFGLGGVGLSVVIGCKTAGAAKIIAVDINKDKFAKAKELGATDCINPQDYTKPIQEVLQEMTDGGVDFSFEVIGRLDTMTSALLSCHSACGVSVIVGVPPSAQSLSVNPMSLLLGRTWKGAIFGGFKSKDAVPKLVADFMAKKFPLEPLITHVLPFEKINEAFDLLRAGKSIRTVLTF train_WT_idx000004 train +nad+ CCCCCCCCO MSTAGKVIKCKAAVLWEPHKPFTIEDIEVAPPKAHEVRIKMVATGVCRSDDHAVSGSLFTPLPAVLGHEGAGIVESIGEGVTCVKPGDKVIPLFSPQCGKCRICKHPESNLCCQTKNLTQPKGALLDGTSRFSCRGKPIHHFISTSTFSQYTVVDDIAVAKIDAAAPLDKVCLIGCGFSTGYGSAVQVAKVTPGSTCAVFGLGGVGLSVVIGCKTAGAAKIIAVDINKDKFAKAKELGATDCINPQDYTKPIQEVLQEMTDGGVDFSFEVIGRLDTMTSALLSCHSACGVSVIVGVPPSAQSLSVNPMSLLLGRTWKGAIFGGFKSKDAVPKLVADFMAKKFPLEPLITHVLPFEKINEAFDLLRAGKSIRTVLTF train_WT_idx000005 train +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSTAGKVIKCKAAVLWEPHKPFTIEDIEVAPPKAHEVRIKMVATGVCRSDDHAVSGSLFTPLPAVLGHEGAGIVESIGEGVTCVKPGDKVIPLFSPQCGKCRICKHPESNLCCQTKNLTQPKGALLDGTSRFSCRGKPIHHFISTSTFSQYTVVDDIAVAKIDAAAPLDKVCLIGCGFSTGYGSAVQVAKVTPGSTCAVFGLGGVGLSVVIGCKTAGAAKIIAVDINKDKFAKAKELGATDCINPQDYTKPIQEVLQEMTDGGVDFSFEVIGRLDTMTSALLSCHSACGVSVIVGVPPSAQSLSVNPMSLLLGRTWKGAIFGGFKSKDAVPKLVADFMAKKFPLEPLITHVLPFEKINEAFDLLRAGKSIRTVLTF train_WT_idx000006 train +nad+ CCCCCCCCO MANQVIRCKAAVAWEAGKPLSIEEIEVAPPQAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKPILHFMGTSTFSEYTVVADISVAKIDPSAPLDKVCLLGCGISTGYGAAVNTAKVEPGSTCAVFGLGGVGLAVIMGCKVAGASRIIGIDINKDKFAKAKEFGATECINPQDFSKSIQEVLIEMTDGGVDFSFECIGNVKVMRSALEAAHKGWGVSVVVGVAASGEEISTRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTGNLSFDQINKAFDLMHSGNSIRTVLKM train_WT_idx000007 train +nad+ CCCCCCCC=O MANQVIRCKAAVAWEAGKPLSIEEIEVAPPQAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKPILHFMGTSTFSEYTVVADISVAKIDPSAPLDKVCLLGCGISTGYGAAVNTAKVEPGSTCAVFGLGGVGLAVIMGCKVAGASRIIGIDINKDKFAKAKEFGATECINPQDFSKSIQEVLIEMTDGGVDFSFECIGNVKVMRSALEAAHKGWGVSVVVGVAASGEEISTRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTGNLSFDQINKAFDLMHSGNSIRTVLKM train_WT_idx000008 train +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MANQVIRCKAAVAWEAGKPLSIEEIEVAPPQAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKPILHFMGTSTFSEYTVVADISVAKIDPSAPLDKVCLLGCGISTGYGAAVNTAKVEPGSTCAVFGLGGVGLAVIMGCKVAGASRIIGIDINKDKFAKAKEFGATECINPQDFSKSIQEVLIEMTDGGVDFSFECIGNVKVMRSALEAAHKGWGVSVVVGVAASGEEISTRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTGNLSFDQINKAFDLMHSGNSIRTVLKM train_WT_idx000009 train +nad+ CCCC=O MANQVIRCKAAVAWEAGKPLSIEEIEVAPPQAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKPILHFMGTSTFSEYTVVADISVAKIDPSAPLDKVCLLGCGISTGYGAAVNTAKVEPGSTCAVFGLGGVGLAVIMGCKVAGASRIIGIDINKDKFAKAKEFGATECINPQDFSKSIQEVLIEMTDGGVDFSFECIGNVKVMRSALEAAHKGWGVSVVVGVAASGEEISTRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTGNLSFDQINKAFDLMHSGNSIRTVLKM train_WT_idx000010 train +nad+ O=C(O)CCCCCCCCCCCO MSTAGKVIKCKAAVLWEPHKPFTIEDIEVAPPKAHEVRIKMVATGVCRSDDHAVSGSLFTPLPAVLGHEGAGIVESIGEGVTCVKPGDKVIPLFSPQCGKCRICKHPESNLCCQTKNLTQPKGALLDGTSRFSCRGKPIHHFISTSTFSQYTVVDDIAVAKIDAAAPLDKVCLIGCGFSTGYGSAVQVAKVTPGSTCAVFGLGGVGLSVVIGCKTAGAAKIIAVDINKDKFAKAKELGATDCINPQDYTKPIQEVLQEMTDGGVDFSFEVIGRLDTMTSALLSCHSACGVSVIVGVPPSAQSLSVNPMSLLLGRTWKGAIFGGFKSKDAVPKLVADFMAKKFPLEPLITHVLPFEKINEAFDLLRAGKSIRTVLTF train_WT_idx000012 train +nad+ OC1CCCCC1 MSTAGKVIKCKAAVLWEPHKPFTIEDIEVAPPKAHEVRIKMVATGVCRSDDHAVSGSLFTPLPAVLGHEGAGIVESIGEGVTCVKPGDKVIPLFSPQCGKCRICKHPESNLCCQTKNLTQPKGALLDGTSRFSCRGKPIHHFISTSTFSQYTVVDDIAVAKIDAAAPLDKVCLIGCGFSTGYGSAVQVAKVTPGSTCAVFGLGGVGLSVVIGCKTAGAAKIIAVDINKDKFAKAKELGATDCINPQDYTKPIQEVLQEMTDGGVDFSFEVIGRLDTMTSALLSCHSACGVSVIVGVPPSAQSLSVNPMSLLLGRTWKGAIFGGFKSKDAVPKLVADFMAKKFPLEPLITHVLPFEKINEAFDLLRAGKSIRTVLTF train_WT_idx000013 train +nad+ OCc1ccccc1 MSTAGKVIKCKAAVLWEPHKPFTIEDIEVAPPKAHEVRIKMVATGVCRSDDHAVSGSLFTPLPAVLGHEGAGIVESIGEGVTCVKPGDKVIPLFSPQCGKCRICKHPESNLCCQTKNLTQPKGALLDGTSRFSCRGKPIHHFISTSTFSQYTVVDDIAVAKIDAAAPLDKVCLIGCGFSTGYGSAVQVAKVTPGSTCAVFGLGGVGLSVVIGCKTAGAAKIIAVDINKDKFAKAKELGATDCINPQDYTKPIQEVLQEMTDGGVDFSFEVIGRLDTMTSALLSCHSACGVSVIVGVPPSAQSLSVNPMSLLLGRTWKGAIFGGFKSKDAVPKLVADFMAKKFPLEPLITHVLPFEKINEAFDLLRAGKSIRTVLTF train_WT_idx000014 train +nad+ CC=CCO MANQVIRCKAAVAWEAGKPLSIEEIEVAPPQAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKPILHFMGTSTFSEYTVVADISVAKIDPSAPLDKVCLLGCGISTGYGAAVNTAKVEPGSTCAVFGLGGVGLAVIMGCKVAGASRIIGIDINKDKFAKAKEFGATECINPQDFSKSIQEVLIEMTDGGVDFSFECIGNVKVMRSALEAAHKGWGVSVVVGVAASGEEISTRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTGNLSFDQINKAFDLMHSGNSIRTVLKM train_WT_idx000016 train +nad+ OC1CCCCC1 MANQVIRCKAAVAWEAGKPLSIEEIEVAPPQAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKPILHFMGTSTFSEYTVVADISVAKIDPSAPLDKVCLLGCGISTGYGAAVNTAKVEPGSTCAVFGLGGVGLAVIMGCKVAGASRIIGIDINKDKFAKAKEFGATECINPQDFSKSIQEVLIEMTDGGVDFSFECIGNVKVMRSALEAAHKGWGVSVVVGVAASGEEISTRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTGNLSFDQINKAFDLMHSGNSIRTVLKM train_WT_idx000017 train +nad+ O=C(O)CCCCCCCCCCCO MANQVIRCKAAVAWEAGKPLSIEEIEVAPPQAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKPILHFMGTSTFSEYTVVADISVAKIDPSAPLDKVCLLGCGISTGYGAAVNTAKVEPGSTCAVFGLGGVGLAVIMGCKVAGASRIIGIDINKDKFAKAKEFGATECINPQDFSKSIQEVLIEMTDGGVDFSFECIGNVKVMRSALEAAHKGWGVSVVVGVAASGEEISTRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTGNLSFDQINKAFDLMHSGNSIRTVLKM train_WT_idx000019 train +nad+ CCO STAGKVIKCKAAVLWEANKPFSLEEVEVAPPKAHEVRIKIVATGICRSDDHVVTGALAMPFPVILGHEAAGVVESVGEKVTLLKPGDAVIPLFVPQCGECRSCLSTKGNLCIKNDLSSSPTGLMADGTTRFTCKGKAIHHFIGTSTFTEYTVVHETAAAKIDSAAPLEKVCLIGCGFSTGYGAVLQTAKVEPGSTCAVFGLGGVGLSVVMGCKAAGASRIIAIDINKDKFAKAKELGATECVNPKDFKKPIHEVLTEMTGKGVDYSFEVIGRIETMTEALASCHYNYGVSVIVGVPPAAQKISFDPMLIFSGRTWKGSVFGGWKSKDAVPKLVADYMKKKFVLDPLITHTLPFTKINEGFDLLRTGKSIRTVLVL train_WT_idx000020 train +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 STAGKVIKCKAAVLWEANKPFSLEEVEVAPPKAHEVRIKIVATGICRSDDHVVTGALAMPFPVILGHEAAGVVESVGEKVTLLKPGDAVIPLFVPQCGECRSCLSTKGNLCIKNDLSSSPTGLMADGTTRFTCKGKAIHHFIGTSTFTEYTVVHETAAAKIDSAAPLEKVCLIGCGFSTGYGAVLQTAKVEPGSTCAVFGLGGVGLSVVMGCKAAGASRIIAIDINKDKFAKAKELGATECVNPKDFKKPIHEVLTEMTGKGVDYSFEVIGRIETMTEALASCHYNYGVSVIVGVPPAAQKISFDPMLIFSGRTWKGSVFGGWKSKDAVPKLVADYMKKKFVLDPLITHTLPFTKINEGFDLLRTGKSIRTVLVL train_WT_idx000022 train +nad+ Cc1cn[nH]c1 STAGKVIKCKAAVLWEANKPFSLEEVEVAPPKAHEVRIKIVATGICRSDDHVVTGALAMPFPVILGHEAAGVVESVGEKVTLLKPGDAVIPLFVPQCGECRSCLSTKGNLCIKNDLSSSPTGLMADGTTRFTCKGKAIHHFIGTSTFTEYTVVHETAAAKIDSAAPLEKVCLIGCGFSTGYGAVLQTAKVEPGSTCAVFGLGGVGLSVVMGCKAAGASRIIAIDINKDKFAKAKELGATECVNPKDFKKPIHEVLTEMTGKGVDYSFEVIGRIETMTEALASCHYNYGVSVIVGVPPAAQKISFDPMLIFSGRTWKGSVFGGWKSKDAVPKLVADYMKKKFVLDPLITHTLPFTKINEGFDLLRTGKSIRTVLVL train_WT_idx000023 train +nad+ OCc1ccccc1 STAGKVIKCKAAVLWEANKPFSLEEVEVAPPKAHEVRIKIVATGICRSDDHVVTGALAMPFPVILGHEAAGVVESVGEKVTLLKPGDAVIPLFVPQCGECRSCLSTKGNLCIKNDLSSSPTGLMADGTTRFTCKGKAIHHFIGTSTFTEYTVVHETAAAKIDSAAPLEKVCLIGCGFSTGYGAVLQTAKVEPGSTCAVFGLGGVGLSVVMGCKAAGASRIIAIDINKDKFAKAKELGATECVNPKDFKKPIHEVLTEMTGKGVDYSFEVIGRIETMTEALASCHYNYGVSVIVGVPPAAQKISFDPMLIFSGRTWKGSVFGGWKSKDAVPKLVADYMKKKFVLDPLITHTLPFTKINEGFDLLRTGKSIRTVLVL train_WT_idx000024 train +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 STAGKVIKCKAAVLWEANKPFSLEEVEVAPPKAHEVRIKIVATGICRSDDHVVTGALAMPFPVILGHEAAGVVESVGEKVTLLKPGDAVIPLFVPQCGECRSCLSTKGNLCIKNDLSSSPTGLMADGTTRFTCKGKAIHHFIGTSTFTEYTVVHETAAAKIDSAAPLEKVCLIGCGFSTGYGAVLQTAKVEPGSTCAVFGLGGVGLSVVMGCKAAGASRIIAIDINKDKFAKAKELGATECVNPKDFKKPIHEVLTEMTGKGVDYSFEVIGRIETMTEALASCHYNYGVSVIVGVPPAAQKISFDPMLIFSGRTWKGSVFGGWKSKDAVPKLVADYMKKKFVLDPLITHTLPFTKINEGFDLLRTGKSIRTVLVL train_WT_idx000025 train +nad+ CCO STAGKVIKCKAAVLWETNKPFSIEEIEVAPPKAHEVRIKMVATGICRTDDHAATGNFVTPLPIVLGHEGAGIVESVGEGVTSVKPGDKVIPLFSPQCGKCRVCKHPESNLCIKNDLAAPRGTLLDGTCRFTCKGKSIHNFLSTSTYSQYTVVDEMAVAKIDEASPLEKVCLIGCGFTTGYGSAVQFAKVTPGSSCAVFGLGGVGLSVIIGCKTAGAARIIGVDTNKDKFAKAKELGATECINPLDYNKPIAEVLQEMTDGGVDFSFEVVGQLDTMMSALDSCHAACGVSVIIGVPPNAQNLSVNPMLLLGGRTWKGAIFGGYKSKDAVPKLVADFMAKKFPLEPLITHVLPFEKINEGFDLLRSGKSIRTVLTF train_WT_idx000026 train +nad+ CCCCO STAGKVIKCKAAVLWETNKPFSIEEIEVAPPKAHEVRIKMVATGICRTDDHAATGNFVTPLPIVLGHEGAGIVESVGEGVTSVKPGDKVIPLFSPQCGKCRVCKHPESNLCIKNDLAAPRGTLLDGTCRFTCKGKSIHNFLSTSTYSQYTVVDEMAVAKIDEASPLEKVCLIGCGFTTGYGSAVQFAKVTPGSSCAVFGLGGVGLSVIIGCKTAGAARIIGVDTNKDKFAKAKELGATECINPLDYNKPIAEVLQEMTDGGVDFSFEVVGQLDTMMSALDSCHAACGVSVIIGVPPNAQNLSVNPMLLLGGRTWKGAIFGGYKSKDAVPKLVADFMAKKFPLEPLITHVLPFEKINEGFDLLRSGKSIRTVLTF train_WT_idx000027 train +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 STAGKVIKCKAAVLWETNKPFSIEEIEVAPPKAHEVRIKMVATGICRTDDHAATGNFVTPLPIVLGHEGAGIVESVGEGVTSVKPGDKVIPLFSPQCGKCRVCKHPESNLCIKNDLAAPRGTLLDGTCRFTCKGKSIHNFLSTSTYSQYTVVDEMAVAKIDEASPLEKVCLIGCGFTTGYGSAVQFAKVTPGSSCAVFGLGGVGLSVIIGCKTAGAARIIGVDTNKDKFAKAKELGATECINPLDYNKPIAEVLQEMTDGGVDFSFEVVGQLDTMMSALDSCHAACGVSVIIGVPPNAQNLSVNPMLLLGGRTWKGAIFGGYKSKDAVPKLVADFMAKKFPLEPLITHVLPFEKINEGFDLLRSGKSIRTVLTF train_WT_idx000028 train +nad+ CCCCCCO STAGKVIKCKAAVLWETNKPFSIEEIEVAPPKAHEVRIKMVATGICRTDDHAATGNFVTPLPIVLGHEGAGIVESVGEGVTSVKPGDKVIPLFSPQCGKCRVCKHPESNLCIKNDLAAPRGTLLDGTCRFTCKGKSIHNFLSTSTYSQYTVVDEMAVAKIDEASPLEKVCLIGCGFTTGYGSAVQFAKVTPGSSCAVFGLGGVGLSVIIGCKTAGAARIIGVDTNKDKFAKAKELGATECINPLDYNKPIAEVLQEMTDGGVDFSFEVVGQLDTMMSALDSCHAACGVSVIIGVPPNAQNLSVNPMLLLGGRTWKGAIFGGYKSKDAVPKLVADFMAKKFPLEPLITHVLPFEKINEGFDLLRSGKSIRTVLTF train_WT_idx000029 train +nad+ O=C(O)CCCCCCCCCCCO STAGKVIKCKAAVLWETNKPFSIEEIEVAPPKAHEVRIKMVATGICRTDDHAATGNFVTPLPIVLGHEGAGIVESVGEGVTSVKPGDKVIPLFSPQCGKCRVCKHPESNLCIKNDLAAPRGTLLDGTCRFTCKGKSIHNFLSTSTYSQYTVVDEMAVAKIDEASPLEKVCLIGCGFTTGYGSAVQFAKVTPGSSCAVFGLGGVGLSVIIGCKTAGAARIIGVDTNKDKFAKAKELGATECINPLDYNKPIAEVLQEMTDGGVDFSFEVVGQLDTMMSALDSCHAACGVSVIIGVPPNAQNLSVNPMLLLGGRTWKGAIFGGYKSKDAVPKLVADFMAKKFPLEPLITHVLPFEKINEGFDLLRSGKSIRTVLTF train_WT_idx000030 train +nad+ OC1CCCCC1 STAGKVIKCKAAVLWETNKPFSIEEIEVAPPKAHEVRIKMVATGICRTDDHAATGNFVTPLPIVLGHEGAGIVESVGEGVTSVKPGDKVIPLFSPQCGKCRVCKHPESNLCIKNDLAAPRGTLLDGTCRFTCKGKSIHNFLSTSTYSQYTVVDEMAVAKIDEASPLEKVCLIGCGFTTGYGSAVQFAKVTPGSSCAVFGLGGVGLSVIIGCKTAGAARIIGVDTNKDKFAKAKELGATECINPLDYNKPIAEVLQEMTDGGVDFSFEVVGQLDTMMSALDSCHAACGVSVIIGVPPNAQNLSVNPMLLLGGRTWKGAIFGGYKSKDAVPKLVADFMAKKFPLEPLITHVLPFEKINEGFDLLRSGKSIRTVLTF train_WT_idx000031 train +nad+ CC[C@@H](C)O STAGKVIKCKAAVLWETNKPFSIEEIEVAPPKAHEVRIKMVATGICRTDDHAATGNFVTPLPIVLGHEGAGIVESVGEGVTSVKPGDKVIPLFSPQCGKCRVCKHPESNLCIKNDLAAPRGTLLDGTCRFTCKGKSIHNFLSTSTYSQYTVVDEMAVAKIDEASPLEKVCLIGCGFTTGYGSAVQFAKVTPGSSCAVFGLGGVGLSVIIGCKTAGAARIIGVDTNKDKFAKAKELGATECINPLDYNKPIAEVLQEMTDGGVDFSFEVVGQLDTMMSALDSCHAACGVSVIIGVPPNAQNLSVNPMLLLGGRTWKGAIFGGYKSKDAVPKLVADFMAKKFPLEPLITHVLPFEKINEGFDLLRSGKSIRTVLTF train_WT_idx000032 train +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSTAGKVIKCKAAVLWELHKPFTIEDIEVAPPKAHEVRIKMVATGVCRSDDHVVSGTLVTPLPAVLGHEGAGIVESVGEGVTCVKPGDKVIPLFSPQCGECRICKHPESNFCSRSDLLMPRGTLREGTSRFSCKGKQIHNFISTSTFSQYTVVDDIAVAKIDGASPLDKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVIIGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYSKPIQEVLQEMTDGGVDFSFEVIGRLDTMTSALLSCHAACGVSVVVGVPPNAQNLSMNPMLLLLGRTWKGAIFGGFKSKDSVPKLVADFMAKKFPLDPLITHVLPFEKINEAFDLLRSGKSIRTVLTF train_WT_idx000033 train +nad+ CCCCCCO MGTQGKVIKCKAAIAWKTGSPLCIEEIEVSPPKACEVRIQVIATCVCPTDINATDPKKKALFPVVLGHECAGIVESVGPGVTNFKPGDKVIPFFAPQCKRCKLCLSPLTNLCGKLRNFKYPTIDQELMEDRTSRFTCKGRSIYHFMGVSSFSQYTVVSEANLARVDDEANLERVCLIGCGFSSGYGAAINTAKVTPSSTCAVFGLGCVGLSAIIGCKIAGASRIIAIDINGEKFPKAKALGATDCLNPRELDKPVQDVITELTAGGVDYSLDCAGTAQTLKAAVDCTVLGWGSCTVVGAKVDKMTIPTVDVILGRSINGTFFGGWKSVDSVPNLVSDYKNKKFDLDLLVTHALPFESINDAIDLMKEGKSIRTILTF train_WT_idx000034 train +nad+ CCO MSTAGKVIKCKAAVLWELHKPFTIEDIEVAPPKAHEVRIKMVATGVCRSDDHVVSGTLVTPLPAVLGHEGAGIVESVGEGVTCVKPGDKVIPLFSPQCGECRICKHPESNFCSRSDLLMPRGTLREGTSRFSCKGKQIHNFISTSTFSQYTVVDDIAVAKIDGASPLDKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVIIGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYSKPIQEVLQEMTDGGVDFSFEVIGRLDTMTSALLSCHAACGVSVVVGVPPNAQNLSMNPMLLLLGRTWKGAIFGGFKSKDSVPKLVADFMAKKFPLDPLITHVLPFEKINEAFDLLRSGKSIRTVLTF train_WT_idx000035 train +nadh CCCCCCO MSTAGKVIKCKAAVLWELHKPFTIEDIEVAPPKAHEVRIKMVATGVCRSDDHVVSGTLVTPLPAVLGHEGAGIVESVGEGVTCVKPGDKVIPLFSPQCGECRICKHPESNFCSRSDLLMPRGTLREGTSRFSCKGKQIHNFISTSTFSQYTVVDDIAVAKIDGASPLDKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVIIGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYSKPIQEVLQEMTDGGVDFSFEVIGRLDTMTSALLSCHAACGVSVVVGVPPNAQNLSMNPMLLLLGRTWKGAIFGGFKSKDSVPKLVADFMAKKFPLDPLITHVLPFEKINEAFDLLRSGKSIRTVLTF train_WT_idx000036 train +acetaldehyde N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSTAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICHTDDHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQNLSINPMLLLTGRTWKGAVYGGFKSKEGIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTVLTF train_WT_idx000037 train +nadph CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1 MSTAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICHTDDHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQNLSINPMLLLTGRTWKGAVYGGFKSKEGIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTVLTF train_WT_idx000038 train +ethanol CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1 MSTAGKVIKCKAAVLWELHKPFTIEDIEVAPPKAHEVRIKMVATGVCRSDDHVVSGTLVTPLPAVLGHEGAGIVESVGEGVTCVKPGDKVIPLFSPQCGECRICKHPESNFCSRSDLLMPRGTLREGTSRFSCKGKQIHNFISTSTFSQYTVVDDIAVAKIDGASPLDKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVIIGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYSKPIQEVLQEMTDGGVDFSFEVIGRLDTMTSALLSCHAACGVSVVVGVPPNAQNLSMNPMLLLLGRTWKGAIFGGFKSKDSVPKLVADFMAKKFPLDPLITHVLPFEKINEAFDLLRSGKSIRTVLTF train_WT_idx000039 train +1-octanol CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1 MGTQGKVIKCKAAIAWKTGSPLCIEEIEVSPPKACEVRIQVIATCVCPTDINATDPKKKALFPVVLGHECAGIVESVGPGVTNFKPGDKVIPFFAPQCKRCKLCLSPLTNLCGKLRNFKYPTIDQELMEDRTSRFTCKGRSIYHFMGVSSFSQYTVVSEANLARVDDEANLERVCLIGCGFSSGYGAAINTAKVTPSSTCAVFGLGCVGLSAIIGCKIAGASRIIAIDINGEKFPKAKALGATDCLNPRELDKPVQDVITELTAGGVDYSLDCAGTAQTLKAAVDCTVLGWGSCTVVGAKVDKMTIPTVDVILGRSINGTFFGGWKSVDSVPNLVSDYKNKKFDLDLLVTHALPFESINDAIDLMKEGKSIRTILTF train_WT_idx000040 train +1-octanol CC1=C(/C=C/C(C)=C\C=C\C(C)=C\CO)C(C)(C)CCC1 MSTAGKVIKCKAAVLWELHKPFTIEDIEVAPPKAHEVRIKMVATGVCRSDDHVVSGTLVTPLPAVLGHEGAGIVESVGEGVTCVKPGDKVIPLFSPQCGECRICKHPESNFCSRSDLLMPRGTLREGTSRFSCKGKQIHNFISTSTFSQYTVVDDIAVAKIDGASPLDKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVIIGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYSKPIQEVLQEMTDGGVDFSFEVIGRLDTMTSALLSCHAACGVSVVVGVPPNAQNLSMNPMLLLLGRTWKGAIFGGFKSKDSVPKLVADFMAKKFPLDPLITHVLPFEKINEAFDLLRSGKSIRTVLTF train_WT_idx000042 train +1-octanol CC1=C(/C=C/C(C)=C/C=C\C(C)=C\CO)C(C)(C)CCC1 MSTAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICHTDDHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQNLSINPMLLLTGRTWKGAVYGGFKSKEGIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTVLTF train_WT_idx000044 train +1-octanol CC1=C(/C=C/C(C)=C/C=C\C(C)=C\CO)C(C)(C)CCC1 MGTKGKVIKCKAAIAWEAGKPLCIEEVEVAPPKAHEVRIQIIATSLCHTDATVIDSKFEGLAFPVIVGHEAAGIVESIGPGVTNVKPGDKVIPLYAPLCRKCKFCLSPLTNLCGKISNLKSPASDQQLMEDKTSRFTCKGKPVYHFFGTSTFSQYTVVSDINLAKIDDDANLERVCLLGCGFSTGYGAAINNAKVTPGSTCAVFGLGGVGLSAVMGCKAAGASRIIGIDINSEKFVKAKALGATDCLNPRDLHKPIQEVIIELTKGGVDFALDCAGGSETMKAALDCTTAGWGSCTFIGVAAGSKGLTIFPEELIIGRTINGTFFGGWKSVDSIPKLVTDYKNKKFNLDALVTHTLPFDKISEAFDLMNQGKSVRTILIF train_WT_idx000045 train +nadh CC1=C(/C=C/C(C)=C/C=C\C(C)=C\CO)C(C)(C)CCC1 MGTQGKVIKCKAAIAWKTGSPLCIEEIEVSPPKACEVRIQVIATCVCPTDINATDPKKKALFPVVLGHECAGIVESVGPGVTNFKPGDKVIPFFAPQCKRCKLCLSPLTNLCGKLRNFKYPTIDQELMEDRTSRFTCKGRSIYHFMGVSSFSQYTVVSEANLARVDDEANLERVCLIGCGFSSGYGAAINTAKVTPSSTCAVFGLGCVGLSAIIGCKIAGASRIIAIDINGEKFPKAKALGATDCLNPRELDKPVQDVITELTAGGVDYSLDCAGTAQTLKAAVDCTVLGWGSCTVVGAKVDKMTIPTVDVILGRSINGTFFGGWKSVDSVPNLVSDYKNKKFDLDLLVTHALPFESINDAIDLMKEGKSIRTILTF train_WT_idx000047 train +nadh CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1 MSTAGKVIKCKAAVLWELHKPFTIEDIEVAPPKAHEVRIKMVATGVCRSDDHVVSGTLVTPLPAVLGHEGAGIVESVGEGVTCVKPGDKVIPLFSPQCGECRICKHPESNFCSRSDLLMPRGTLREGTSRFSCKGKQIHNFISTSTFSQYTVVDDIAVAKIDGASPLDKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVIIGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYSKPIQEVLQEMTDGGVDFSFEVIGRLDTMTSALLSCHAACGVSVVVGVPPNAQNLSMNPMLLLLGRTWKGAIFGGFKSKDSVPKLVADFMAKKFPLDPLITHVLPFEKINEAFDLLRSGKSIRTVLTF train_WT_idx000049 train +nadh CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1 MGTQGKVIKCKAAIAWKTGSPLCIEEIEVSPPKACEVRIQVIATCVCPTDINATDPKKKALFPVVLGHECAGIVESVGPGVTNFKPGDKVIPFFAPQCKRCKLCLSPLTNLCGKLRNFKYPTIDQELMEDRTSRFTCKGRSIYHFMGVSSFSQYTVVSEANLARVDDEANLERVCLIGCGFSSGYGAAINTAKVTPSSTCAVFGLGCVGLSAIIGCKIAGASRIIAIDINGEKFPKAKALGATDCLNPRELDKPVQDVITELTAGGVDYSLDCAGTAQTLKAAVDCTVLGWGSCTVVGAKVDKMTIPTVDVILGRSINGTFFGGWKSVDSVPNLVSDYKNKKFDLDLLVTHALPFESINDAIDLMKEGKSIRTILTF train_WT_idx000050 train +butanal CC1=C(/C=C\C(C)=C\C=C\C(C)=C\C=O)C(C)(C)CCC1 MGTKGKVIKCKAAIAWEAGKPLCIEEVEVAPPKAHEVRIQIIATSLCHTDATVIDSKFEGLAFPVIVGHEAAGIVESIGPGVTNVKPGDKVIPLYAPLCRKCKFCLSPLTNLCGKISNLKSPASDQQLMEDKTSRFTCKGKPVYHFFGTSTFSQYTVVSDINLAKIDDDANLERVCLLGCGFSTGYGAAINNAKVTPGSTCAVFGLGGVGLSAVMGCKAAGASRIIGIDINSEKFVKAKALGATDCLNPRDLHKPIQEVIIELTKGGVDFALDCAGGSETMKAALDCTTAGWGSCTFIGVAAGSKGLTIFPEELIIGRTINGTFFGGWKSVDSIPKLVTDYKNKKFNLDALVTHTLPFDKISEAFDLMNQGKSVRTILIF train_WT_idx000051 train +nad+ CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C=O)C(C)(C)CCC1 MSTAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICHTDDHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQNLSINPMLLLTGRTWKGAVYGGFKSKEGIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTVLTF train_WT_idx000052 train +12-hydroxydodecanoic acid N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSTAGKVIKCKAAVLWELHKPFTIEDIEVAPPKAHEVRIKMVATGVCRSDDHVVSGTLVTPLPAVLGHEGAGIVESVGEGVTCVKPGDKVIPLFSPQCGECRICKHPESNFCSRSDLLMPRGTLREGTSRFSCKGKQIHNFISTSTFSQYTVVDDIAVAKIDGASPLDKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVIIGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYSKPIQEVLQEMTDGGVDFSFEVIGRLDTMTSALLSCHAACGVSVVVGVPPNAQNLSMNPMLLLLGRTWKGAIFGGFKSKDSVPKLVADFMAKKFPLDPLITHVLPFEKINEAFDLLRSGKSIRTVLTF train_WT_idx000053 train +cyclohexanol CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C=O)C(C)(C)CCC1 MGTQGKVIKCKAAIAWKTGSPLCIEEIEVSPPKACEVRIQVIATCVCPTDINATDPKKKALFPVVLGHECAGIVESVGPGVTNFKPGDKVIPFFAPQCKRCKLCLSPLTNLCGKLRNFKYPTIDQELMEDRTSRFTCKGRSIYHFMGVSSFSQYTVVSEANLARVDDEANLERVCLIGCGFSSGYGAAINTAKVTPSSTCAVFGLGCVGLSAIIGCKIAGASRIIAIDINGEKFPKAKALGATDCLNPRELDKPVQDVITELTAGGVDYSLDCAGTAQTLKAAVDCTVLGWGSCTVVGAKVDKMTIPTVDVILGRSINGTFFGGWKSVDSVPNLVSDYKNKKFDLDLLVTHALPFESINDAIDLMKEGKSIRTILTF train_WT_idx000054 train +1-pentanol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSTAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICHTDDHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQNLSINPMLLLTGRTWKGAVYGGFKSKEGIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTVLTF train_WT_idx000056 train +2-buten-1-ol CC1=C(/C=C/C(C)=C/C=C\C(C)=C\C=O)C(C)(C)CCC1 MSTAGKVIKCKAAVLWELHKPFTIEDIEVAPPKAHEVRIKMVATGVCRSDDHVVSGTLVTPLPAVLGHEGAGIVESVGEGVTCVKPGDKVIPLFSPQCGECRICKHPESNFCSRSDLLMPRGTLREGTSRFSCKGKQIHNFISTSTFSQYTVVDDIAVAKIDGASPLDKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVIIGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYSKPIQEVLQEMTDGGVDFSFEVIGRLDTMTSALLSCHAACGVSVVVGVPPNAQNLSMNPMLLLLGRTWKGAIFGGFKSKDSVPKLVADFMAKKFPLDPLITHVLPFEKINEAFDLLRSGKSIRTVLTF train_WT_idx000057 train +2-buten-1-ol CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C=O)C(C)(C)CCC1 MGTKGKVIKCKAAIAWEAGKPLCIEEVEVAPPKAHEVRIQIIATSLCHTDATVIDSKFEGLAFPVIVGHEAAGIVESIGPGVTNVKPGDKVIPLYAPLCRKCKFCLSPLTNLCGKISNLKSPASDQQLMEDKTSRFTCKGKPVYHFFGTSTFSQYTVVSDINLAKIDDDANLERVCLLGCGFSTGYGAAINNAKVTPGSTCAVFGLGGVGLSAVMGCKAAGASRIIGIDINSEKFVKAKALGATDCLNPRDLHKPIQEVIIELTKGGVDFALDCAGGSETMKAALDCTTAGWGSCTFIGVAAGSKGLTIFPEELIIGRTINGTFFGGWKSVDSIPKLVTDYKNKKFNLDALVTHTLPFDKISEAFDLMNQGKSVRTILIF train_WT_idx000058 train +2-buten-1-ol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPWQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNNSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP train_WT_idx000060 train +cyclohexanol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPWQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNNSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP train_WT_idx000061 train +1-butanol CCCCCCCCO MSTAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICHTDDHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQNLSINPMLLLTGRTWKGAVYGGFKSKEGIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTVLTF train_WT_idx000063 train +12-hydroxydodecanoic acid CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1 MGTKGKVIKCKAAIAWEAGKPLCIEEVEVAPPKAHEVRIQIIATSLCHTDATVIDSKFEGLAFPVIVGHEAAGIVESIGPGVTNVKPGDKVIPLYAPLCRKCKFCLSPLTNLCGKISNLKSPASDQQLMEDKTSRFTCKGKPVYHFFGTSTFSQYTVVSDINLAKIDDDANLERVCLLGCGFSTGYGAAINNAKVTPGSTCAVFGLGGVGLSAVMGCKAAGASRIIGIDINSEKFVKAKALGATDCLNPRDLHKPIQEVIIELTKGGVDFALDCAGGSETMKAALDCTTAGWGSCTFIGVAAGSKGLTIFPEELIIGRTINGTFFGGWKSVDSIPKLVTDYKNKKFNLDALVTHTLPFDKISEAFDLMNQGKSVRTILIF train_WT_idx000064 train +ethanol CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1O MGTKGKVIKCKAAIAWEAGKPLCIEEVEVAPPKAHEVRIQIIATSLCHTDATVIDSKFEGLAFPVIVGHEAAGIVESIGPGVTNVKPGDKVIPLYAPLCRKCKFCLSPLTNLCGKISNLKSPASDQQLMEDKTSRFTCKGKPVYHFFGTSTFSQYTVVSDINLAKIDDDANLERVCLLGCGFSTGYGAAINNAKVTPGSTCAVFGLGGVGLSAVMGCKAAGASRIIGIDINSEKFVKAKALGATDCLNPRDLHKPIQEVIIELTKGGVDFALDCAGGSETMKAALDCTTAGWGSCTFIGVAAGSKGLTIFPEELIIGRTINGTFFGGWKSVDSIPKLVTDYKNKKFNLDALVTHTLPFDKISEAFDLMNQGKSVRTILIF train_WT_idx000065 train +cyclohexanol CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1=O MGTKGKVIKCKAAIAWEAGKPLCIEEVEVAPPKAHEVRIQIIATSLCHTDATVIDSKFEGLAFPVIVGHEAAGIVESIGPGVTNVKPGDKVIPLYAPLCRKCKFCLSPLTNLCGKISNLKSPASDQQLMEDKTSRFTCKGKPVYHFFGTSTFSQYTVVSDINLAKIDDDANLERVCLLGCGFSTGYGAAINNAKVTPGSTCAVFGLGGVGLSAVMGCKAAGASRIIGIDINSEKFVKAKALGATDCLNPRDLHKPIQEVIIELTKGGVDFALDCAGGSETMKAALDCTTAGWGSCTFIGVAAGSKGLTIFPEELIIGRTINGTFFGGWKSVDSIPKLVTDYKNKKFNLDALVTHTLPFDKISEAFDLMNQGKSVRTILIF train_WT_idx000067 train +cyclohexanol CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CC=C1 MSTAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICHTDDHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQNLSINPMLLLTGRTWKGAVYGGFKSKEGIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTVLTF train_WT_idx000068 train +cyclohexanol CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CC=C1 MGTKGKVIKCKAAIAWEAGKPLCIEEVEVAPPKAHEVRIQIIATSLCHTDATVIDSKFEGLAFPVIVGHEAAGIVESIGPGVTNVKPGDKVIPLYAPLCRKCKFCLSPLTNLCGKISNLKSPASDQQLMEDKTSRFTCKGKPVYHFFGTSTFSQYTVVSDINLAKIDDDANLERVCLLGCGFSTGYGAAINNAKVTPGSTCAVFGLGGVGLSAVMGCKAAGASRIIGIDINSEKFVKAKALGATDCLNPRDLHKPIQEVIIELTKGGVDFALDCAGGSETMKAALDCTTAGWGSCTFIGVAAGSKGLTIFPEELIIGRTINGTFFGGWKSVDSIPKLVTDYKNKKFNLDALVTHTLPFDKISEAFDLMNQGKSVRTILIF train_WT_idx000069 train +fomepizole OCc1ccccc1 MGTKGKVIKCKAAIAWEAGKPLCIEEVEVAPPKAHEVRIQIIATSLCHTDATVIDSKFEGLAFPVIVGHEAAGIVESIGPGVTNVKPGDKVIPLYAPLCRKCKFCLSPLTNLCGKISNLKSPASDQQLMEDKTSRFTCKGKPVYHFFGTSTFSQYTVVSDINLAKIDDDANLERVCLLGCGFSTGYGAAINNAKVTPGSTCAVFGLGGVGLSAVMGCKAAGASRIIGIDINSEKFVKAKALGATDCLNPRDLHKPIQEVIIELTKGGVDFALDCAGGSETMKAALDCTTAGWGSCTFIGVAAGSKGLTIFPEELIIGRTINGTFFGGWKSVDSIPKLVTDYKNKKFNLDALVTHTLPFDKISEAFDLMNQGKSVRTILIF train_WT_idx000072 train +benzyl alcohol OCCc1c[nH]c2ccccc12 MGTKGKVIKCKAAIAWEAGKPLCIEEVEVAPPKAHEVRIQIIATSLCHTDATVIDSKFEGLAFPVIVGHEAAGIVESIGPGVTNVKPGDKVIPLYAPLCRKCKFCLSPLTNLCGKISNLKSPASDQQLMEDKTSRFTCKGKPVYHFFGTSTFSQYTVVSDINLAKIDDDANLERVCLLGCGFSTGYGAAINNAKVTPGSTCAVFGLGGVGLSAVMGCKAAGASRIIGIDINSEKFVKAKALGATDCLNPRDLHKPIQEVIIELTKGGVDFALDCAGGSETMKAALDCTTAGWGSCTFIGVAAGSKGLTIFPEELIIGRTINGTFFGGWKSVDSIPKLVTDYKNKKFNLDALVTHTLPFDKISEAFDLMNQGKSVRTILIF train_WT_idx000073 train +nadh O=C(O)CCCCCCCCCCCCCCCO MGTKGKVIKCKAAIAWEAGKPLCIEEVEVAPPKAHEVRIQIIATSLCHTDATVIDSKFEGLAFPVIVGHEAAGIVESIGPGVTNVKPGDKVIPLYAPLCRKCKFCLSPLTNLCGKISNLKSPASDQQLMEDKTSRFTCKGKPVYHFFGTSTFSQYTVVSDINLAKIDDDANLERVCLLGCGFSTGYGAAINNAKVTPGSTCAVFGLGGVGLSAVMGCKAAGASRIIGIDINSEKFVKAKALGATDCLNPRDLHKPIQEVIIELTKGGVDFALDCAGGSETMKAALDCTTAGWGSCTFIGVAAGSKGLTIFPEELIIGRTINGTFFGGWKSVDSIPKLVTDYKNKKFNLDALVTHTLPFDKISEAFDLMNQGKSVRTILIF train_WT_idx000074 train +ethanol CC(C)O MGTKGKVIKCKAAIAWEAGKPLCIEEVEVAPPKAHEVRIQIIATSLCHTDATVIDSKFEGLAFPVIVGHEAAGIVESIGPGVTNVKPGDKVIPLYAPLCRKCKFCLSPLTNLCGKISNLKSPASDQQLMEDKTSRFTCKGKPVYHFFGTSTFSQYTVVSDINLAKIDDDANLERVCLLGCGFSTGYGAAINNAKVTPGSTCAVFGLGGVGLSAVMGCKAAGASRIIGIDINSEKFVKAKALGATDCLNPRDLHKPIQEVIIELTKGGVDFALDCAGGSETMKAALDCTTAGWGSCTFIGVAAGSKGLTIFPEELIIGRTINGTFFGGWKSVDSIPKLVTDYKNKKFNLDALVTHTLPFDKISEAFDLMNQGKSVRTILIF train_WT_idx000075 train +ethanol CCO MSTAGKVIKCKAAVLWEEKKPFSIEEVEVAPPKAHEVRIKMVATGICRSDDHVVSGTLVTPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFTPQCGKCRVCKHPEGNFCLKNDLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVTALSCCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGAIFGGFKSKDSVPKLVADFMAKKFALDPLITHVLPFEKINEGFDLLRSGESIRTILTF train_WT_idx000076 train +ethanol CCCCCCO MSTAGKVIKCKAAVLWEEKKPFSIEEVEVAPPKAHEVRIKMVATGICRSDDHVVSGTLVTPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFTPQCGKCRVCKHPEGNFCLKNDLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVTALSCCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGAIFGGFKSKDSVPKLVADFMAKKFALDPLITHVLPFEKINEGFDLLRSGESIRTILTF train_WT_idx000081 train +ethanol OC1CCCCC1 MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAAGICRSDEHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRICKNPESNYCLKNDLGNPRGTLQDGTRRFTCSGKPIHHFVGVSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSINPMLLLTGRTWKGAIFGGFKSKESVPKLVADFMAKKFSLDALITNILPFEKINEGFDLLRSGKSIRTVLTF train_WT_idx000082 train +ethanol OC1CCCCC1 MSTAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICHTDDHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQNLSINPMLLLTGRTWKGAVYGGFKSKEGIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTVLTF train_WT_idx000083 train +1-butanol CO MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAAGICRSDEHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRICKNPESNYCLKNDLGNPRGTLQDGTRRFTCSGKPIHHFVGVSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSINPMLLLTGRTWKGAIFGGFKSKESVPKLVADFMAKKFSLDALITNILPFEKINEGFDLLRSGKSIRTVLTF train_WT_idx000084 train +nad+ O=C(O)CCCCCCCCCCCCCCCO MSTAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICHTDDHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQNLSINPMLLLTGRTWKGAVYGGFKSKEGIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTVLTF train_WT_idx000087 train +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAVGICGTDDHVVSGTMVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLAIPQCGKCRICKNPESNYCLKNDVSNPQGTLQDGTSRFTCRRKPIHHFLGISTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAIMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSMNPMLLLTGRTWKGAILGGFKSKECVPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTILMF train_WT_idx000089 train +nad+ OC1CCCCC1 MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAVGICGTDDHVVSGTMVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLAIPQCGKCRICKNPESNYCLKNDVSNPQGTLQDGTSRFTCRRKPIHHFLGISTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAIMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSMNPMLLLTGRTWKGAILGGFKSKECVPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTILMF train_WT_idx000090 train +nad+ O=C(O)CCCCCCCCCCCCCCCO MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAVGICGTDDHVVSGTMVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLAIPQCGKCRICKNPESNYCLKNDVSNPQGTLQDGTSRFTCRRKPIHHFLGISTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAIMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSMNPMLLLTGRTWKGAILGGFKSKECVPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTILMF train_WT_idx000091 train +1-hexanol OCc1ccccc1 MSTAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICHTDDHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQNLSINPMLLLTGRTWKGAVYGGFKSKEGIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTVLTF train_WT_idx000092 train +12-hydroxydodecanoic acid OCc1ccccc1 MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAAGICRSDEHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRICKNPESNYCLKNDLGNPRGTLQDGTRRFTCSGKPIHHFVGVSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSINPMLLLTGRTWKGAIFGGFKSKESVPKLVADFMAKKFSLDALITNILPFEKINEGFDLLRSGKSIRTVLTF train_WT_idx000093 train +cyclohexanol OCCO MSTAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICHTDDHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQNLSINPMLLLTGRTWKGAVYGGFKSKEGIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTVLTF train_WT_idx000095 train +cyclohexanol OCCO MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAVGICGTDDHVVSGTMVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLAIPQCGKCRICKNPESNYCLKNDVSNPQGTLQDGTSRFTCRRKPIHHFLGISTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAIMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSMNPMLLLTGRTWKGAILGGFKSKECVPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTILMF train_WT_idx000096 train +(r)-2-butanol CO MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAVGICGTDDHVVSGTMVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLAIPQCGKCRICKNPESNYCLKNDVSNPQGTLQDGTSRFTCRRKPIHHFLGISTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAIMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSMNPMLLLTGRTWKGAILGGFKSKECVPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTILMF train_WT_idx000097 train +(r)-2-butanol CCO MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAAGICRSDEHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRICKNPESNYCLKNDLGNPRGTLQDGTRRFTCSGKPIHHFVGVSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSINPMLLLTGRTWKGAIFGGFKSKESVPKLVADFMAKKFSLDALITNILPFEKINEGFDLLRSGKSIRTVLTF train_WT_idx000098 train +(r)-2-butanol CCO MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAVGICGTDDHVVSGTMVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLAIPQCGKCRICKNPESNYCLKNDVSNPQGTLQDGTSRFTCRRKPIHHFLGISTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAIMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSMNPMLLLTGRTWKGAILGGFKSKECVPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTILMF train_WT_idx000099 train +(r)-2-butanol CCCCCCCCO MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAAGICRSDEHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRICKNPESNYCLKNDLGNPRGTLQDGTRRFTCSGKPIHHFVGVSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSINPMLLLTGRTWKGAIFGGFKSKESVPKLVADFMAKKFSLDALITNILPFEKINEGFDLLRSGKSIRTVLTF train_WT_idx000100 train +nad+ C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 MSTAGKVIKCKAAVLWEQKKPFSIEEVEVAPPKAHEVRIKMVAAGICRSDDHVVSGTLVAPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFIPQCGKCSVCKHPEGNLCLKNLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLVGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVAALSCCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGAIFGGFKSKDSVPKLVADFMAKKFALDPLITHVLPFEKINEGFDLLRSGKSIRTILTF train_WT_idx000101 train +1-hexanol C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAAGICRSDEHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRICKNPESNYCLKNDLGNPRGTLQDGTRRFTCSGKPIHHFVGVSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSINPMLLLTGRTWKGAIFGGFKSKESVPKLVADFMAKKFSLDALITNILPFEKINEGFDLLRSGKSIRTVLTF train_WT_idx000102 train +ethanol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAAGICRSDEHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRICKNPESNYCLKNDLGNPRGTLQDGTRRFTCSGKPIHHFVGVSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSINPMLLLTGRTWKGAIFGGFKSKESVPKLVADFMAKKFSLDALITNILPFEKINEGFDLLRSGKSIRTVLTF train_WT_idx000103 train +1-hexanol CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAAGICRSDEHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRICKNPESNYCLKNDLGNPRGTLQDGTRRFTCSGKPIHHFVGVSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSINPMLLLTGRTWKGAIFGGFKSKESVPKLVADFMAKKFSLDALITNILPFEKINEGFDLLRSGKSIRTVLTF train_WT_idx000104 train +nad+ CC(=O)Oc1ccc([N+](=O)[O-])cc1 MSKISEAVKRARAAFSSGRTRPLQFRIQQLEALQRLIQEQEQELVGALAADLHKNEWNAYYEEVVYVLEEIEYMIQKLPEWAADEPVEKTPQTQQDELYIHSEPLGVVLVIGTWNYPFNLTIQPMVGAIAAGNSVVLKPSELSENMASLLATIIPQYLDKDLYPVINGGVPETTELLKERFDHILYTGSTGVGKIIMTAAAKHLTPVTLELGGKSPCYVDKNCDLDVACRRIAWGKFMNSGQTCVAPDYILCDPSIQNQIVEKLKKSLKEFYGEDAKKSRDYGRIISARHFQRVMGLIEGQKVAYGGTGDAATRYIAPTILTDVDPQSPVMQEEIFGPVLPIVCVRSLEEAIQFINQREKPLALYMFSSNDKVIKKMIAETSSGGVAANDVIVHITLHSLPFGGVGNSGMGSYHGKKSFETFSHRRSCLVRPLMNDEGLKVRYPPSPAKMTQH train_WT_idx000105 train +nad+ O=C(O)CCCCCCCCCCCO MANEVIKCKAAVAWEAGKPLSIEEIEVAPPKAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKTILHYMGTSTFSEYTVVADISVAKIDPLAPLDKVCLLGCGISTGYGAAVNTAKLEPGSVCAVFGLGGVGLAVIMGCKVAGASRIIGVDINKDKFARAKEFGATECINPQDFSKPIQEVLIEMTDGGVDYSFECIGNVKVMRAALEACHKGWGVSVVVGVAASGEEIATRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTHNLSFDEINKAFELMHSGKSIRTVVKI train_WT_idx000106 train +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MANEVIKCKAAVAWEAGKPLSIEEIEVAPPKAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKTILHYMGTSTFSEYTVVADISVAKIDPLAPLDKVCLLGCGISTGYGAAVNTAKLEPGSVCAVFGLGGVGLAVIMGCKVAGASRIIGVDINKDKFARAKEFGATECINPQDFSKPIQEVLIEMTDGGVDYSFECIGNVKVMRAALEACHKGWGVSVVVGVAASGEEIATRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTHNLSFDEINKAFELMHSGKSIRTVVKI train_WT_idx000107 train +nad+ CCCCCCCC=O MANEVIKCKAAVAWEAGKPLSIEEIEVAPPKAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKTILHYMGTSTFSEYTVVADISVAKIDPLAPLDKVCLLGCGISTGYGAAVNTAKLEPGSVCAVFGLGGVGLAVIMGCKVAGASRIIGVDINKDKFARAKEFGATECINPQDFSKPIQEVLIEMTDGGVDYSFECIGNVKVMRAALEACHKGWGVSVVVGVAASGEEIATRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTHNLSFDEINKAFELMHSGKSIRTVVKI train_WT_idx000108 train +nad+ O=C(O)CCCCCCCCCCCO MAETAGKPITCRAAVAWEAKKPLVIETIEVAPPRAHEVRIKVLATGVCHTDAYTLDGFDSEGKFPVVLGHEGGGVVESVGEGVSGFKPGDHVIPLYVPQCKECKFCKSPKTNLCQKIRVTQGQGVMPDGSTRFTCKGQTVFHFMGTSTFSEYTVVADISLCKVTESAPLDKVCLLGCGISTGYGAALNTAKVESGSTVAVWGLGAVGLAVIMGAKVAGASRIIGVDINPDKAEIAKKFGMTEFVNPKDHDKPIQQVLVELTDGGLDFTFECIGNVHTMRAALESCHKGWGTSVIIGVAAAGQEISTRPFQLVTGRVWKGTAFGGWKSVDSVPKLVEEYQSGKIQVDEFISHNFPLDKINDSFHLMHAGESIRSVVHF train_WT_idx000110 train +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MDLTNKNVIFVAALGGIGLDTSRELVKRNLKNFVILDRVENPTALAELKAINPKVNITFHTYDVTVPVAESKKLLKKIFDQLKTVDILINGAGILDDHQIERTIAINFTGLVNTTTAILDFWDKRKGGPGGIIANICSVTGFNAIHQVPVYSASKAAVVSFTNSLAKLAPITGVTAYSINPGITRTPLVHTFNSWLDVEPRVAELLLSHPTQTSEQCGQNFVKAIEANKNGAIWKLDLGTLEAIEWTKHWDSHI train_WT_idx000111 train +nad+ CCCCCO MDLTNKNVIFVAALGGIGLDTSRELVKRNLKNFVILDRVENPTALAELKAINPKVNITFHTYDVTVPVAESKKLLKKIFDQLKTVDILINGAGILDDHQIERTIAINFTGLVNTTTAILDFWDKRKGGPGGIIANICSVTGFNAIHQVPVYSASKAAVVSFTNSLAKLAPITGVTAYSINPGITRTPLVHTFNSWLDVEPRVAELLLSHPTQTSEQCGQNFVKAIEANKNGAIWKLDLGTLEAIEWTKHWDSHI train_WT_idx000112 train +nad+ CCCCCCO MDLTNKNVIFVAALGGIGLDTSRELVKRNLKNFVILDRVENPTALAELKAINPKVNITFHTYDVTVPVAESKKLLKKIFDQLKTVDILINGAGILDDHQIERTIAINFTGLVNTTTAILDFWDKRKGGPGGIIANICSVTGFNAIHQVPVYSASKAAVVSFTNSLAKLAPITGVTAYSINPGITRTPLVHTFNSWLDVEPRVAELLLSHPTQTSEQCGQNFVKAIEANKNGAIWKLDLGTLEAIEWTKHWDSHI train_WT_idx000113 train +nad+ OC1CCCCC1 MDLTNKNVIFVAALGGIGLDTSRELVKRNLKNFVILDRVENPTALAELKAINPKVNITFHTYDVTVPVAESKKLLKKIFDQLKTVDILINGAGILDDHQIERTIAINFTGLVNTTTAILDFWDKRKGGPGGIIANICSVTGFNAIHQVPVYSASKAAVVSFTNSLAKLAPITGVTAYSINPGITRTPLVHTFNSWLDVEPRVAELLLSHPTQTSEQCGQNFVKAIEANKNGAIWKLDLGTLEAIEWTKHWDSHI train_WT_idx000114 train +nad+ CC1CCC(O)CC1 MDLTNKNVIFVAALGGIGLDTSRELVKRNLKNFVILDRVENPTALAELKAINPKVNITFHTYDVTVPVAESKKLLKKIFDQLKTVDILINGAGILDDHQIERTIAINFTGLVNTTTAILDFWDKRKGGPGGIIANICSVTGFNAIHQVPVYSASKAAVVSFTNSLAKLAPITGVTAYSINPGITRTPLVHTFNSWLDVEPRVAELLLSHPTQTSEQCGQNFVKAIEANKNGAIWKLDLGTLEAIEWTKHWDSHI train_WT_idx000116 train +nad+ CC[C@@H](C)O MDLTNKNVIFVAALGGIGLDTSRELVKRNLKNFVILDRVENPTALAELKAINPKVNITFHTYDVTVPVAESKKLLKKIFDQLKTVDILINGAGILDDHQIERTIAINFTGLVNTTTAILDFWDKRKGGPGGIIANICSVTGFNAIHQVPVYSASKAAVVSFTNSLAKLAPITGVTAYSINPGITRTPLVHTFNSWLDVEPRVAELLLSHPTQTSEQCGQNFVKAIEANKNGAIWKLDLGTLEAIEWTKHWDSHI train_WT_idx000117 train +nad+ CCCC(C)O MDLTNKNVIFVAALGGIGLDTSRELVKRNLKNFVILDRVENPTALAELKAINPKVNITFHTYDVTVPVAESKKLLKKIFDQLKTVDILINGAGILDDHQIERTIAINFTGLVNTTTAILDFWDKRKGGPGGIIANICSVTGFNAIHQVPVYSASKAAVVSFTNSLAKLAPITGVTAYSINPGITRTPLVHTFNSWLDVEPRVAELLLSHPTQTSEQCGQNFVKAIEANKNGAIWKLDLGTLEAIEWTKHWDSHI train_WT_idx000120 train +nad+ CCCCC(C)O MDLTNKNVIFVAALGGIGLDTSRELVKRNLKNFVILDRVENPTALAELKAINPKVNITFHTYDVTVPVAESKKLLKKIFDQLKTVDILINGAGILDDHQIERTIAINFTGLVNTTTAILDFWDKRKGGPGGIIANICSVTGFNAIHQVPVYSASKAAVVSFTNSLAKLAPITGVTAYSINPGITRTPLVHTFNSWLDVEPRVAELLLSHPTQTSEQCGQNFVKAIEANKNGAIWKLDLGTLEAIEWTKHWDSHI train_WT_idx000121 train +nad+ CCO MDLTNKNVIFVAALGGIGLDTSRELVKRNLKNFVILDRVENPTALAELKAINPKVNITFHTYDVTVPVAESKKLLKKIFDQLKTVDILINGAGILDDHQIERTIAINFTGLVNTTTAILDFWDKRKGGPGGIIANICSVTGFNAIHQVPVYSASKAAVVSFTNSLAKLAPITGVTAYSINPGITRTPLVHTFNSWLDVEPRVAELLLSHPTQTSEQCGQNFVKAIEANKNGAIWKLDLGTLEAIEWTKHWDSHI train_WT_idx000122 train +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSATEGKVITCKAAVAWEAKKPLVIEDIEVAPPKAHEVRIKITATGVCHTDAFTLSGADPEGLFPVVLGHEGAGIVESVGEGVTNFKAGDHVIALYIPQCNECKFCKSGKTNLCQKIRLTQGAGVMPEGTSRLSCKGQQLFHFMGTSTFAEYTVVADISLTKINEKAPLEKVCLLGCGISTGYGAALNTAKVEAGSTCAVWGLGAVGLAVGLGCKKAGAGKIYGIDINPDKFELAKKFGFTDFVNPKDVADKGSIQNYLIDLTDGGFDYTFECIGNVNTMRSALEATHKGWGTSVVIGVAGAGQEISTRPFQLVVGRVWKGSAFGGWRSVSDVPKLVEDYLKKDLLVDEFITHELPLSQINEAFDLMHKGESIRSIIKY train_WT_idx000124 train +nad+ Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O MSTAGKVIKCKAAVLWEQKKPFSIEEVEVAPPKAHEVRIKMVAAGICRSDDHVVSGTLVAPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFIPQCGKCSVCKHPEGNLCLKNLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLVGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVAALSCCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGAIFGGFKSKDSVPKLVADFMAKKFALDPLITHVLPFEKINEGFDLLRSGKSIRTILTF train_WT_idx000125 train +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSTAGKVIKCKAAVLWEQKKPFSIEEVEVAPPKAHEVRIKMVAAGICRSDDHVVSGTLVAPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFIPQCGKCSVCKHPEGNLCLKNLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLVGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVAALSCCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGAIFGGFKSKDSVPKLVADFMAKKFALDPLITHVLPFEKINEGFDLLRSGKSIRTILTF train_WT_idx000127 train +nad+ Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSTAGKVIKCKAAVLWEQKKPFSIEEVEVAPPKAHEVRIKMVAAGICRSDDHVVSGTLVAPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFIPQCGKCSVCKHPEGNLCLKNLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLVGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVAALSCCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGAIFGGFKSKDSVPKLVADFMAKKFALDPLITHVLPFEKINEGFDLLRSGKSIRTILTF train_WT_idx000128 train +nad+ Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSTAGKVIKCKAAVLWEEKKPFSIEEVEVAPPKAHEVRIKMVATGICRSDDHVVSGTLVTPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFTPQCGKCRVCKHPEGNFCLKNDLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVTALSCCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGAIFGGFKSKDSVPKLVADFMAKKFALDPLITHVLPFEKINEGFDLLRSGESIRTILTF train_WT_idx000129 train +nad+ CC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSTAGKVIKCKAAVLWEQKKPFSIEEVEVAPPKAHEVRIKMVAAGICRSDDHVVSGTLVAPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFIPQCGKCSVCKHPEGNLCLKNLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLVGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVAALSCCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGAIFGGFKSKDSVPKLVADFMAKKFALDPLITHVLPFEKINEGFDLLRSGKSIRTILTF train_WT_idx000130 train +nad+ CC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSTAGKVIKCKAAVLWEEKKPFSIEEVEVAPPKAHEVRIKMVATGICRSDDHVVSGTLVTPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFTPQCGKCRVCKHPEGNFCLKNDLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVTALSCCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGAIFGGFKSKDSVPKLVADFMAKKFALDPLITHVLPFEKINEGFDLLRSGESIRTILTF train_WT_idx000131 train +nad+ CC=O MSTAGKVIKCKAAVLWEQKKPFSIEEVEVAPPKAHEVRIKMVAAGICRSDDHVVSGTLVAPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFIPQCGKCSVCKHPEGNLCLKNLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLVGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVAALSCCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGAIFGGFKSKDSVPKLVADFMAKKFALDPLITHVLPFEKINEGFDLLRSGKSIRTILTF train_WT_idx000132 train +nad+ CC=O MSTAGKVIKCKAAVLWEEKKPFSIEEVEVAPPKAHEVRIKMVATGICRSDDHVVSGTLVTPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFTPQCGKCRVCKHPEGNFCLKNDLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVTALSCCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGAIFGGFKSKDSVPKLVADFMAKKFALDPLITHVLPFEKINEGFDLLRSGESIRTILTF train_WT_idx000133 train +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSTAGKVIKCKAAVLWEQKKPFSIEEVEVAPPKAHEVRIKMVAAGICRSDDHVVSGTLVAPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFIPQCGKCSVCKHPEGNLCLKNLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLVGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVAALSCCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGAIFGGFKSKDSVPKLVADFMAKKFALDPLITHVLPFEKINEGFDLLRSGKSIRTILTF train_WT_idx000135 train +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSTAGKVIKCKAAVLWEEKKPFSIEEVEVAPPKAHEVRIKMVATGICRSDDHVVSGTLVTPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFTPQCGKCRVCKHPEGNFCLKNDLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVTALSCCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGAIFGGFKSKDSVPKLVADFMAKKFALDPLITHVLPFEKINEGFDLLRSGESIRTILTF train_WT_idx000136 train +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSTAGKVIKCKAAVLWEVMKPFSIEDVEVAPPKAYEVRIKMVTVGICGTDDHVVSGTMVTPLPVILGHEAAGIVESVGEGVTTVEPGDKVIPLALPQCGKCRICKTPERNYCLKNDVSNPRGTLQDGTSRFTCRGKPIHHFLGVSTFSQYTVVDENAVAKIDAASPMEKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSINPMLLLTGRTWKGAVYGGFKSKEDIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLRSGKSIRTILTF train_WT_idx000137 train +nad+ CCCCO MSTAGKVIKCKAAVLWEVMKPFSIEDVEVAPPKAYEVRIKMVTVGICGTDDHVVSGTMVTPLPVILGHEAAGIVESVGEGVTTVEPGDKVIPLALPQCGKCRICKTPERNYCLKNDVSNPRGTLQDGTSRFTCRGKPIHHFLGVSTFSQYTVVDENAVAKIDAASPMEKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSINPMLLLTGRTWKGAVYGGFKSKEDIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLRSGKSIRTILTF train_WT_idx000139 train +nad+ CC[C@@H](C)O MSTAGKVIKCKAAVLWEVMKPFSIEDVEVAPPKAYEVRIKMVTVGICGTDDHVVSGTMVTPLPVILGHEAAGIVESVGEGVTTVEPGDKVIPLALPQCGKCRICKTPERNYCLKNDVSNPRGTLQDGTSRFTCRGKPIHHFLGVSTFSQYTVVDENAVAKIDAASPMEKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSINPMLLLTGRTWKGAVYGGFKSKEDIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLRSGKSIRTILTF train_WT_idx000140 train +nad+ OC1CCCCC1 MSTAGKVIKCKAAVLWEVMKPFSIEDVEVAPPKAYEVRIKMVTVGICGTDDHVVSGTMVTPLPVILGHEAAGIVESVGEGVTTVEPGDKVIPLALPQCGKCRICKTPERNYCLKNDVSNPRGTLQDGTSRFTCRGKPIHHFLGVSTFSQYTVVDENAVAKIDAASPMEKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSINPMLLLTGRTWKGAVYGGFKSKEDIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLRSGKSIRTILTF train_WT_idx000141 train +nad+ CCCCCO MANEVIKCKAAVAWEAGKPLSIEEIEVAPPKAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKTILHYMGTSTFSEYTVVADISVAKIDPLAPLDKVCLLGCGISTGYGAAVNTAKLEPGSVCAVFGLGGVGLAVIMGCKVAGASRIIGVDINKDKFARAKEFGATECINPQDFSKPIQEVLIEMTDGGVDYSFECIGNVKVMRAALEACHKGWGVSVVVGVAASGEEIATRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTHNLSFDEINKAFELMHSGKSIRTVVKI train_WT_idx000142 train +nad+ N[C@@H](CCC(O)=N[C@@H](CSN=O)C(O)=NCC(=O)O)C(=O)O MANEVIKCKAAVAWEAGKPLSIEEIEVAPPKAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKTILHYMGTSTFSEYTVVADISVAKIDPLAPLDKVCLLGCGISTGYGAAVNTAKLEPGSVCAVFGLGGVGLAVIMGCKVAGASRIIGVDINKDKFARAKEFGATECINPQDFSKPIQEVLIEMTDGGVDYSFECIGNVKVMRAALEACHKGWGVSVVVGVAASGEEIATRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTHNLSFDEINKAFELMHSGKSIRTVVKI train_WT_idx000143 train +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MANEVIKCKAAVAWEAGKPLSIEEIEVAPPKAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKTILHYMGTSTFSEYTVVADISVAKIDPLAPLDKVCLLGCGISTGYGAAVNTAKLEPGSVCAVFGLGGVGLAVIMGCKVAGASRIIGVDINKDKFARAKEFGATECINPQDFSKPIQEVLIEMTDGGVDYSFECIGNVKVMRAALEACHKGWGVSVVVGVAASGEEIATRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTHNLSFDEINKAFELMHSGKSIRTVVKI train_WT_idx000144 train +nad+ CCCCCCO MANEVIKCKAAVAWEAGKPLSIEEIEVAPPKAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKTILHYMGTSTFSEYTVVADISVAKIDPLAPLDKVCLLGCGISTGYGAAVNTAKLEPGSVCAVFGLGGVGLAVIMGCKVAGASRIIGVDINKDKFARAKEFGATECINPQDFSKPIQEVLIEMTDGGVDYSFECIGNVKVMRAALEACHKGWGVSVVVGVAASGEEIATRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTHNLSFDEINKAFELMHSGKSIRTVVKI train_WT_idx000145 train +nad+ CCCCCCCCCO MANEVIKCKAAVAWEAGKPLSIEEIEVAPPKAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKTILHYMGTSTFSEYTVVADISVAKIDPLAPLDKVCLLGCGISTGYGAAVNTAKLEPGSVCAVFGLGGVGLAVIMGCKVAGASRIIGVDINKDKFARAKEFGATECINPQDFSKPIQEVLIEMTDGGVDYSFECIGNVKVMRAALEACHKGWGVSVVVGVAASGEEIATRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTHNLSFDEINKAFELMHSGKSIRTVVKI train_WT_idx000146 train +nad+ CC(C)=CCO MANEVIKCKAAVAWEAGKPLSIEEIEVAPPKAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKTILHYMGTSTFSEYTVVADISVAKIDPLAPLDKVCLLGCGISTGYGAAVNTAKLEPGSVCAVFGLGGVGLAVIMGCKVAGASRIIGVDINKDKFARAKEFGATECINPQDFSKPIQEVLIEMTDGGVDYSFECIGNVKVMRAALEACHKGWGVSVVVGVAASGEEIATRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTHNLSFDEINKAFELMHSGKSIRTVVKI train_WT_idx000147 train +nad+ OCC=CCO MANEVIKCKAAVAWEAGKPLSIEEIEVAPPKAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKTILHYMGTSTFSEYTVVADISVAKIDPLAPLDKVCLLGCGISTGYGAAVNTAKLEPGSVCAVFGLGGVGLAVIMGCKVAGASRIIGVDINKDKFARAKEFGATECINPQDFSKPIQEVLIEMTDGGVDYSFECIGNVKVMRAALEACHKGWGVSVVVGVAASGEEIATRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTHNLSFDEINKAFELMHSGKSIRTVVKI train_WT_idx000148 train +nad+ OCCCCCCCCO MANEVIKCKAAVAWEAGKPLSIEEIEVAPPKAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKTILHYMGTSTFSEYTVVADISVAKIDPLAPLDKVCLLGCGISTGYGAAVNTAKLEPGSVCAVFGLGGVGLAVIMGCKVAGASRIIGVDINKDKFARAKEFGATECINPQDFSKPIQEVLIEMTDGGVDYSFECIGNVKVMRAALEACHKGWGVSVVVGVAASGEEIATRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTHNLSFDEINKAFELMHSGKSIRTVVKI train_WT_idx000150 train +nad+ OCc1ccccc1 MANEVIKCKAAVAWEAGKPLSIEEIEVAPPKAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKTILHYMGTSTFSEYTVVADISVAKIDPLAPLDKVCLLGCGISTGYGAAVNTAKLEPGSVCAVFGLGGVGLAVIMGCKVAGASRIIGVDINKDKFARAKEFGATECINPQDFSKPIQEVLIEMTDGGVDYSFECIGNVKVMRAALEACHKGWGVSVVVGVAASGEEIATRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTHNLSFDEINKAFELMHSGKSIRTVVKI train_WT_idx000151 train +nad+ C[C@H](CCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C MANEVIKCKAAVAWEAGKPLSIEEIEVAPPKAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKTILHYMGTSTFSEYTVVADISVAKIDPLAPLDKVCLLGCGISTGYGAAVNTAKLEPGSVCAVFGLGGVGLAVIMGCKVAGASRIIGVDINKDKFARAKEFGATECINPQDFSKPIQEVLIEMTDGGVDYSFECIGNVKVMRAALEACHKGWGVSVVVGVAASGEEIATRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTHNLSFDEINKAFELMHSGKSIRTVVKI train_WT_idx000152 train +nad+ N[C@@H](CCC(O)=N[C@@H](CSCO)C(O)=NCC(=O)O)C(=O)O MANEVIKCKAAVAWEAGKPLSIEEIEVAPPKAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKTILHYMGTSTFSEYTVVADISVAKIDPLAPLDKVCLLGCGISTGYGAAVNTAKLEPGSVCAVFGLGGVGLAVIMGCKVAGASRIIGVDINKDKFARAKEFGATECINPQDFSKPIQEVLIEMTDGGVDYSFECIGNVKVMRAALEACHKGWGVSVVVGVAASGEEIATRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTHNLSFDEINKAFELMHSGKSIRTVVKI train_WT_idx000153 train +nad+ OC/C=C/c1ccccc1 MATQGQVITCKAAVAYEPNKPLVIEDVQVAPPQAGEVRIKILYTALCHTDAYTWSGKDPEGLFPCILGHEAAGIVESVGEGVTEVQAGDHVIPCYQAECRECKFCKSGKTNLCGKVRSATGVGIMMNDRKSRFSVNGKPIYHFMGTSTFSQYTVVHDVSVAKIDPTAPLDKVCLLGCGVPTGLGAVWNTAKVEPGSNVAIFGLGTVGLAVAEGAKTAGASRIIGIDIDSKKYETAKKFGVNEFVNPKDHDKPIQEVIVDLTDGGVDYSFECIGNVSVMRAALECCHKGWGTSVIVGVAASGQEISTRPFQLVTGRVWKGTAFGGFKSRTQVPWLVEKYMNKEIKVDEYITHNLTLGEINKAFDLLHEGTCLRCVLDTSK train_WT_idx000154 train +nad+ CC(C)=CCC/C(C)=C/CO MATQGQVITCKAAVAYEPNKPLVIEDVQVAPPQAGEVRIKILYTALCHTDAYTWSGKDPEGLFPCILGHEAAGIVESVGEGVTEVQAGDHVIPCYQAECRECKFCKSGKTNLCGKVRSATGVGIMMNDRKSRFSVNGKPIYHFMGTSTFSQYTVVHDVSVAKIDPTAPLDKVCLLGCGVPTGLGAVWNTAKVEPGSNVAIFGLGTVGLAVAEGAKTAGASRIIGIDIDSKKYETAKKFGVNEFVNPKDHDKPIQEVIVDLTDGGVDYSFECIGNVSVMRAALECCHKGWGTSVIVGVAASGQEISTRPFQLVTGRVWKGTAFGGFKSRTQVPWLVEKYMNKEIKVDEYITHNLTLGEINKAFDLLHEGTCLRCVLDTSK train_WT_idx000155 train +nad+ CCCCO MLYANPNTESSPVGFRKKYDNFI train_WT_idx000158 train +nad+ CC(C)=O MLYANPNTESSPVGFRKKYDNFI train_WT_idx000159 train +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MLYANPNTESSPVGFRKKYDNFI train_WT_idx000160 train +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSIPETQKGVIFYESHGKLEYKDIPVPKPKANELLINVKYSGVCHTDLHAWHGDWPLPVKLPLVGGHEGAGVVVGMGENVKGWKIGDYAGIKWLNGSCMACEYCELGNESNCPHADLSGYTHDGSFQQYATADAVQAAHIPQGTDLAQVAPILCAGITVYKALKSANLMAGHWVAISGAAGGLGSLAVQYAKAMGYRVLGIDGGEGKEELFRSIGGEVFIDFTKEKDIVGAVLKATDGGAHGVINVSVSEAAIEASTRYVRANGTTVLVGMPAGAKCCSDVFNQVVKSISIVGSYVGNRADTREALDFFARGLVKSPIKVVGLSTLPEIYEKMEKGQIVGRYVVDTSK train_WT_idx000161 train +nad+ OC[C@@H](O)C(O)[C@@H](O)CO MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAQVVAVSRTREDLDSLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVATLQPFLEVTKEACDTSFNVNFRAVVQVSQIVARGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTPMGRANWSDPHKAKVMLDRIPLGKFAEVENVVDTILFLLSNRSSMTTGSALPVDGGFLAT train_WT_idx000164 train +nad+ O=C(CBr)C(=O)CBr MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAHVVAVSRTQADLDSLVSECPGVETVCVDLADWEATEQALSSVGPVDLLVNNAAVALLQPFLEVTKEAFDMSFNVNLRAVIQVSQIVARGMIARGAPGAIVNVSSQASQRALANHSVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTSMGRTNWSDPHKAKVMLDRIPLGKFAEVENVVDAILFLLSHRSNMTTGSTLPVDGGFLVT train_WT_idx000168 train +nad+ CCC(=O)C(C)=O MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAQVVAVSRTREDLDSLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVATLQPFLEVTKEACDTSFNVNFRAVVQVSQIVARGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTPMGRANWSDPHKAKVMLDRIPLGKFAEVENVVDTILFLLSNRSSMTTGSALPVDGGFLAT train_WT_idx000169 train +nad+ CCC(=O)C(C)=O MELFLAGRRVLVTGAGKGIGRGTVQALHATGARVVAVSRTQADLDSLVRECPGIEPVCVDLGDWEATERALGSVGPVDLLVNNAAVALLQPFLEVTKEAFDRSFEVNLRAVIQVSQIVARGLIARGVPGAIVNVSSQCSQRAVTNHSVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTSMGQATWSDPHKAKTMLNRIPLGKFAEVEHVVNAILFLLSDRSGMTTGSTLPVEGGFWAC train_WT_idx000171 train +nad+ CCCC(=O)C(C)=O MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAQVVAVSRTREDLDSLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVATLQPFLEVTKEACDTSFNVNFRAVVQVSQIVARGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTPMGRANWSDPHKAKVMLDRIPLGKFAEVENVVDTILFLLSNRSSMTTGSALPVDGGFLAT train_WT_idx000172 train +nad+ CCCC(=O)C(C)=O MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAHVVAVSRTQADLDSLVSECPGVETVCVDLADWEATEQALSSVGPVDLLVNNAAVALLQPFLEVTKEAFDMSFNVNLRAVIQVSQIVARGMIARGAPGAIVNVSSQASQRALANHSVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTSMGRTNWSDPHKAKVMLDRIPLGKFAEVENVVDAILFLLSHRSNMTTGSTLPVDGGFLVT train_WT_idx000173 train +nad+ CCCC(=O)C(C)=O MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT train_WT_idx000174 train +nad+ CCCC(=O)C(C)=O MELFLAGRRVLVTGAGKGIGRGTVQALHATGARVVAVSRTQADLDSLVRECPGIEPVCVDLGDWEATERALGSVGPVDLLVNNAAVALLQPFLEVTKEAFDRSFEVNLRAVIQVSQIVARGLIARGVPGAIVNVSSQCSQRAVTNHSVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTSMGQATWSDPHKAKTMLNRIPLGKFAEVEHVVNAILFLLSDRSGMTTGSTLPVEGGFWAC train_WT_idx000175 train +nad+ CCC(=O)C(=O)CC MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVALLQPFLEVTKEACDTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT train_WT_idx000176 train +nad+ CCC(=O)C(=O)CC MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAQVVAVSRTREDLDSLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVATLQPFLEVTKEACDTSFNVNFRAVVQVSQIVARGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTPMGRANWSDPHKAKVMLDRIPLGKFAEVENVVDTILFLLSNRSSMTTGSALPVDGGFLAT train_WT_idx000177 train +nad+ CCC(=O)C(=O)CC MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT train_WT_idx000178 train +nad+ CCCCC(=O)C(C)=O MELFLAGRRVLVTGAGKGIGRGTVQALHATGARVVAVSRTQADLDSLVRECPGIEPVCVDLGDWEATERALGSVGPVDLLVNNAAVALLQPFLEVTKEAFDRSFEVNLRAVIQVSQIVARGLIARGVPGAIVNVSSQCSQRAVTNHSVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTSMGQATWSDPHKAKTMLNRIPLGKFAEVEHVVNAILFLLSDRSGMTTGSTLPVEGGFWAC train_WT_idx000179 train +nad+ O=C1Nc2ccccc2C1=O MELFLAGRRVLVTGAGKGIGRGTVQALHATGARVVAVSRTQADLDSLVRECPGIEPVCVDLGDWEATERALGSVGPVDLLVNNAAVALLQPFLEVTKEAFDRSFEVNLRAVIQVSQIVARGLIARGVPGAIVNVSSQCSQRAVTNHSVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTSMGQATWSDPHKAKTMLNRIPLGKFAEVEHVVNAILFLLSDRSGMTTGSTLPVEGGFWAC train_WT_idx000180 train +nad+ CC(=O)C(=O)c1ccccc1 MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT train_WT_idx000181 train +nad+ CCC(=O)C(O)CC MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT train_WT_idx000184 train +nad+ CC(=O)C(C)O MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVALLQPFLEVTKEACDTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT train_WT_idx000185 train +nad+ CC(=O)C(C)O MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAQVVAVSRTREDLDSLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVATLQPFLEVTKEACDTSFNVNFRAVVQVSQIVARGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTPMGRANWSDPHKAKVMLDRIPLGKFAEVENVVDTILFLLSNRSSMTTGSALPVDGGFLAT train_WT_idx000186 train +nad+ CC(=O)C(C)O MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAHVVAVSRTQADLDSLVSECPGVETVCVDLADWEATEQALSSVGPVDLLVNNAAVALLQPFLEVTKEAFDMSFNVNLRAVIQVSQIVARGMIARGAPGAIVNVSSQASQRALANHSVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTSMGRTNWSDPHKAKVMLDRIPLGKFAEVENVVDAILFLLSHRSNMTTGSTLPVDGGFLVT train_WT_idx000187 train +nad+ CC(=O)C(C)O MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT train_WT_idx000188 train +nad+ CC(=O)C(C)O MELFLAGRRVLVTGAGKGIGRGTVQALHATGARVVAVSRTQADLDSLVRECPGIEPVCVDLGDWEATERALGSVGPVDLLVNNAAVALLQPFLEVTKEAFDRSFEVNLRAVIQVSQIVARGLIARGVPGAIVNVSSQCSQRAVTNHSVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTSMGQATWSDPHKAKTMLNRIPLGKFAEVEHVVNAILFLLSDRSGMTTGSTLPVEGGFWAC train_WT_idx000189 train +nad+ CC(=O)C=O MELFLAGRRVLVTGAGKGIGRGTVQALHATGARVVAVSRTQADLDSLVRECPGIEPVCVDLGDWEATERALGSVGPVDLLVNNAAVALLQPFLEVTKEAFDRSFEVNLRAVIQVSQIVARGLIARGVPGAIVNVSSQCSQRAVTNHSVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTSMGQATWSDPHKAKTMLNRIPLGKFAEVEHVVNAILFLLSDRSGMTTGSTLPVEGGFWAC train_WT_idx000190 train +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVALLQPFLEVTKEACDTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT train_WT_idx000191 train +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAHVVAVSRTQADLDSLVSECPGVETVCVDLADWEATEQALSSVGPVDLLVNNAAVALLQPFLEVTKEAFDMSFNVNLRAVIQVSQIVARGMIARGAPGAIVNVSSQASQRALANHSVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTSMGRTNWSDPHKAKVMLDRIPLGKFAEVENVVDAILFLLSHRSNMTTGSTLPVDGGFLVT train_WT_idx000192 train +retinol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT train_WT_idx000193 train +retinol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVALLQPFLEVTKEACDTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT train_WT_idx000194 train +retinol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAQVVAVSRTREDLDSLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVATLQPFLEVTKEACDTSFNVNFRAVVQVSQIVARGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTPMGRANWSDPHKAKVMLDRIPLGKFAEVENVVDTILFLLSNRSSMTTGSALPVDGGFLAT train_WT_idx000195 train +retinol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT train_WT_idx000197 train +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MELFLAGRRVLVTGAGKGIGRGTVQALHATGARVVAVSRTQADLDSLVRECPGIEPVCVDLGDWEATERALGSVGPVDLLVNNAAVALLQPFLEVTKEAFDRSFEVNLRAVIQVSQIVARGLIARGVPGAIVNVSSQCSQRAVTNHSVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTSMGQATWSDPHKAKTMLNRIPLGKFAEVEHVVNAILFLLSDRSGMTTGSTLPVEGGFWAC train_WT_idx000198 train +nad+ O=C(CO)CO MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVALLQPFLEVTKEACDTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT train_WT_idx000199 train +nad+ O=C(CO)CO MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAHVVAVSRTQADLDSLVSECPGVETVCVDLADWEATEQALSSVGPVDLLVNNAAVALLQPFLEVTKEAFDMSFNVNLRAVIQVSQIVARGMIARGAPGAIVNVSSQASQRALANHSVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTSMGRTNWSDPHKAKVMLDRIPLGKFAEVENVVDAILFLLSHRSNMTTGSTLPVDGGFLVT train_WT_idx000201 train +nad+ O=C(CO)CO MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT train_WT_idx000202 train +9-cis-retinol O=CC(O)CO MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAQVVAVSRTREDLDSLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVATLQPFLEVTKEACDTSFNVNFRAVVQVSQIVARGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTPMGRANWSDPHKAKVMLDRIPLGKFAEVENVVDTILFLLSNRSSMTTGSALPVDGGFLAT train_WT_idx000204 train +9-cis-retinol O=CC(O)CO MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAHVVAVSRTQADLDSLVSECPGVETVCVDLADWEATEQALSSVGPVDLLVNNAAVALLQPFLEVTKEAFDMSFNVNLRAVIQVSQIVARGMIARGAPGAIVNVSSQASQRALANHSVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTSMGRTNWSDPHKAKVMLDRIPLGKFAEVENVVDAILFLLSHRSNMTTGSTLPVDGGFLVT train_WT_idx000205 train +11-cis-retinol O=CC(O)CO MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT train_WT_idx000206 train +11-cis-retinol O=C(CO)[C@@H](O)CO MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAQVVAVSRTREDLDSLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVATLQPFLEVTKEACDTSFNVNFRAVVQVSQIVARGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTPMGRANWSDPHKAKVMLDRIPLGKFAEVENVVDTILFLLSNRSSMTTGSALPVDGGFLAT train_WT_idx000207 train +all-trans-retinal O=C(CO)[C@@H](O)CO MELFLAGRRVLVTGAGKGIGRGTVQALHATGARVVAVSRTQADLDSLVRECPGIEPVCVDLGDWEATERALGSVGPVDLLVNNAAVALLQPFLEVTKEAFDRSFEVNLRAVIQVSQIVARGLIARGVPGAIVNVSSQCSQRAVTNHSVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTSMGQATWSDPHKAKTMLNRIPLGKFAEVEHVVNAILFLLSDRSGMTTGSTLPVEGGFWAC train_WT_idx000210 train +all-trans-retinal O=C[C@H](O)[C@H](O)CO MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAQVVAVSRTREDLDSLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVATLQPFLEVTKEACDTSFNVNFRAVVQVSQIVARGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTPMGRANWSDPHKAKVMLDRIPLGKFAEVENVVDTILFLLSNRSSMTTGSALPVDGGFLAT train_WT_idx000212 train +all-trans-retinal O=C[C@H](O)[C@H](O)CO MELFLAGRRVLVTGAGKGIGRGTVQALHATGARVVAVSRTQADLDSLVRECPGIEPVCVDLGDWEATERALGSVGPVDLLVNNAAVALLQPFLEVTKEAFDRSFEVNLRAVIQVSQIVARGLIARGVPGAIVNVSSQCSQRAVTNHSVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTSMGQATWSDPHKAKTMLNRIPLGKFAEVEHVVNAILFLLSDRSGMTTGSTLPVEGGFWAC train_WT_idx000215 train +7-cis-retinal O=C[C@@H](O)[C@H](O)CO MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVALLQPFLEVTKEACDTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT train_WT_idx000216 train +9-cis-retinal O=C[C@@H](O)[C@H](O)CO MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAHVVAVSRTQADLDSLVSECPGVETVCVDLADWEATEQALSSVGPVDLLVNNAAVALLQPFLEVTKEAFDMSFNVNLRAVIQVSQIVARGMIARGAPGAIVNVSSQASQRALANHSVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTSMGRTNWSDPHKAKVMLDRIPLGKFAEVENVVDAILFLLSHRSNMTTGSTLPVDGGFLVT train_WT_idx000218 train +9-cis-retinal O=C[C@@H](O)[C@H](O)CO MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT train_WT_idx000219 train +nadh O=C[C@H](O)[C@@H](O)CO MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVALLQPFLEVTKEACDTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT train_WT_idx000221 train +9-cis-retinal O=C[C@H](O)[C@@H](O)CO MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAQVVAVSRTREDLDSLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVATLQPFLEVTKEACDTSFNVNFRAVVQVSQIVARGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTPMGRANWSDPHKAKVMLDRIPLGKFAEVENVVDTILFLLSNRSSMTTGSALPVDGGFLAT train_WT_idx000222 train +11-cis-retinal O=C[C@H](O)[C@@H](O)CO MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAHVVAVSRTQADLDSLVSECPGVETVCVDLADWEATEQALSSVGPVDLLVNNAAVALLQPFLEVTKEAFDMSFNVNLRAVIQVSQIVARGMIARGAPGAIVNVSSQASQRALANHSVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTSMGRTNWSDPHKAKVMLDRIPLGKFAEVENVVDAILFLLSHRSNMTTGSTLPVDGGFLVT train_WT_idx000223 train +nadh O=C[C@H](O)[C@@H](O)CO MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT train_WT_idx000224 train +nadh O=C(CO)[C@H](O)[C@H](O)CO MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVALLQPFLEVTKEACDTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT train_WT_idx000226 train +nadh O=C(CO)[C@H](O)[C@H](O)CO MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAQVVAVSRTREDLDSLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVATLQPFLEVTKEACDTSFNVNFRAVVQVSQIVARGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTPMGRANWSDPHKAKVMLDRIPLGKFAEVENVVDTILFLLSNRSSMTTGSALPVDGGFLAT train_WT_idx000227 train +nadh O=C(CO)[C@H](O)[C@H](O)CO MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAHVVAVSRTQADLDSLVSECPGVETVCVDLADWEATEQALSSVGPVDLLVNNAAVALLQPFLEVTKEAFDMSFNVNLRAVIQVSQIVARGMIARGAPGAIVNVSSQASQRALANHSVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTSMGRTNWSDPHKAKVMLDRIPLGKFAEVENVVDAILFLLSHRSNMTTGSTLPVDGGFLVT train_WT_idx000228 train +nadh O=C(CO)[C@H](O)[C@H](O)CO MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT train_WT_idx000229 train +nadh O=C(CO)[C@H](O)[C@H](O)CO MELFLAGRRVLVTGAGKGIGRGTVQALHATGARVVAVSRTQADLDSLVRECPGIEPVCVDLGDWEATERALGSVGPVDLLVNNAAVALLQPFLEVTKEAFDRSFEVNLRAVIQVSQIVARGLIARGVPGAIVNVSSQCSQRAVTNHSVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTSMGQATWSDPHKAKTMLNRIPLGKFAEVEHVVNAILFLLSDRSGMTTGSTLPVEGGFWAC train_WT_idx000230 train +nadh O=C(CO)[C@@H](O)[C@H](O)CO MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVALLQPFLEVTKEACDTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT train_WT_idx000231 train +11-cis-retinal O=C(CO)[C@@H](O)[C@H](O)CO MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAQVVAVSRTREDLDSLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVATLQPFLEVTKEACDTSFNVNFRAVVQVSQIVARGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTPMGRANWSDPHKAKVMLDRIPLGKFAEVENVVDTILFLLSNRSSMTTGSALPVDGGFLAT train_WT_idx000232 train +13-cis-retinal O=C(CO)[C@@H](O)[C@H](O)CO MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAHVVAVSRTQADLDSLVSECPGVETVCVDLADWEATEQALSSVGPVDLLVNNAAVALLQPFLEVTKEAFDMSFNVNLRAVIQVSQIVARGMIARGAPGAIVNVSSQASQRALANHSVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTSMGRTNWSDPHKAKVMLDRIPLGKFAEVENVVDAILFLLSHRSNMTTGSTLPVDGGFLVT train_WT_idx000233 train +nad+ O=C(CO)[C@@H](O)[C@H](O)CO MELFLAGRRVLVTGAGKGIGRGTVQALHATGARVVAVSRTQADLDSLVRECPGIEPVCVDLGDWEATERALGSVGPVDLLVNNAAVALLQPFLEVTKEAFDRSFEVNLRAVIQVSQIVARGLIARGVPGAIVNVSSQCSQRAVTNHSVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTSMGQATWSDPHKAKTMLNRIPLGKFAEVEHVVNAILFLLSDRSGMTTGSTLPVEGGFWAC train_WT_idx000235 train +nadh O=C(CO)[C@H](O)[C@@H](O)CO MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVALLQPFLEVTKEACDTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT train_WT_idx000236 train +ethanol O=C(CO)[C@H](O)[C@@H](O)CO MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAQVVAVSRTREDLDSLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVATLQPFLEVTKEACDTSFNVNFRAVVQVSQIVARGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTPMGRANWSDPHKAKVMLDRIPLGKFAEVENVVDTILFLLSNRSSMTTGSALPVDGGFLAT train_WT_idx000237 train +ethanol O=C(CO)[C@H](O)[C@@H](O)CO MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAHVVAVSRTQADLDSLVSECPGVETVCVDLADWEATEQALSSVGPVDLLVNNAAVALLQPFLEVTKEAFDMSFNVNLRAVIQVSQIVARGMIARGAPGAIVNVSSQASQRALANHSVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTSMGRTNWSDPHKAKVMLDRIPLGKFAEVENVVDAILFLLSHRSNMTTGSTLPVDGGFLVT train_WT_idx000238 train +ethanol O=C(CO)[C@H](O)[C@@H](O)CO MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT train_WT_idx000239 train +ethanol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT train_WT_idx000242 train +ethanol OC[C@@H](O)C(O)[C@@H](O)CO MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVALLQPFLEVTKEACDTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT train_WT_idx000244 train +ethanol CCCC(=O)[O-] MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAHVVAVSRTQADLDSLVSECPGVETVCVDLADWEATEQALSSVGPVDLLVNNAAVALLQPFLEVTKEAFDMSFNVNLRAVIQVSQIVARGMIARGAPGAIVNVSSQASQRALANHSVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTSMGRTNWSDPHKAKVMLDRIPLGKFAEVENVVDAILFLLSHRSNMTTGSTLPVDGGFLVT train_WT_idx000245 train +ethanol OC[C@@H](O)C(O)[C@@H](O)CO MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT train_WT_idx000246 train +ethanol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MELFLAGRRVLVTGAGKGIGRGTVQALHATGARVVAVSRTQADLDSLVRECPGIEPVCVDLGDWEATERALGSVGPVDLLVNNAAVALLQPFLEVTKEAFDRSFEVNLRAVIQVSQIVARGLIARGVPGAIVNVSSQCSQRAVTNHSVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTSMGQATWSDPHKAKTMLNRIPLGKFAEVEHVVNAILFLLSDRSGMTTGSTLPVEGGFWAC train_WT_idx000247 train +ethanol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAHVVAVSRTQADLDSLVSECPGVETVCVDLADWEATEQALSSVGPVDLLVNNAAVALLQPFLEVTKEAFDMSFNVNLRAVIQVSQIVARGMIARGAPGAIVNVSSQASQRALANHSVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTSMGRTNWSDPHKAKVMLDRIPLGKFAEVENVVDAILFLLSHRSNMTTGSTLPVDGGFLVT train_WT_idx000248 train +ethanol OC[C@@H](O)C(O)[C@@H](O)CO MELFLAGRRVLVTGAGKGIGRGTVQALHATGARVVAVSRTQADLDSLVRECPGIEPVCVDLGDWEATERALGSVGPVDLLVNNAAVALLQPFLEVTKEAFDRSFEVNLRAVIQVSQIVARGLIARGVPGAIVNVSSQCSQRAVTNHSVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTSMGQATWSDPHKAKTMLNRIPLGKFAEVEHVVNAILFLLSDRSGMTTGSTLPVEGGFWAC train_WT_idx000249 train +ethanol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAHVVAVSRTQADLDSLVSECPGVETVCVDLADWEATEQALSSVGPVDLLVNNAAVALLQPFLEVTKEAFDMSFNVNLRAVIQVSQIVARGMIARGAPGAIVNVSSQASQRALANHSVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTSMGRTNWSDPHKAKVMLDRIPLGKFAEVENVVDAILFLLSHRSNMTTGSTLPVDGGFLVT train_WT_idx000251 train +ethanol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MELFLAGRRVLVTGAGKGIGRGTVQALHATGARVVAVSRTQADLDSLVRECPGIEPVCVDLGDWEATERALGSVGPVDLLVNNAAVALLQPFLEVTKEAFDRSFEVNLRAVIQVSQIVARGLIARGVPGAIVNVSSQCSQRAVTNHSVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTSMGQATWSDPHKAKTMLNRIPLGKFAEVEHVVNAILFLLSDRSGMTTGSTLPVEGGFWAC train_WT_idx000252 train +ethanol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MKNGAFPHDNAAVPNVERVLPLFSLKGRTAIVSGAGAGIGLAVAQAFAEAGANVAIWYNSNKQAVTSAEDIAKTYGVKCKAYQVNVTSAEAVDKAITEIIKEFNGRLDVFVANSGITWTEGAFIDGSVESARNVMSVNVDGVMWCAKSAGAHFRRQKEEGTTIDGKPLDNFIAGSFIATASMSGSIVNVPQLQAVYNSSKAAVIHFCKSLAVEWTGFARVNTVSPGYIITEISNFVPPETKTLWKDKIVMGREGRVGELKGAYLYLASDASSYTTGLDMIVDGGYSLP train_WT_idx000253 train +ethanol O=C(CO)[C@H](O)[C@@H](O)CO MKNGAFPHDNAAVPNVERVLPLFSLKGRTAIVSGAGAGIGLAVAQAFAEAGANVAIWYNSNKQAVTSAEDIAKTYGVKCKAYQVNVTSAEAVDKAITEIIKEFNGRLDVFVANSGITWTEGAFIDGSVESARNVMSVNVDGVMWCAKSAGAHFRRQKEEGTTIDGKPLDNFIAGSFIATASMSGSIVNVPQLQAVYNSSKAAVIHFCKSLAVEWTGFARVNTVSPGYIITEISNFVPPETKTLWKDKIVMGREGRVGELKGAYLYLASDASSYTTGLDMIVDGGYSLP train_WT_idx000254 train +ethanol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKNGAFPHDNAAVPNVERVLPLFSLKGRTAIVSGAGAGIGLAVAQAFAEAGANVAIWYNSNKQAVTSAEDIAKTYGVKCKAYQVNVTSAEAVDKAITEIIKEFNGRLDVFVANSGITWTEGAFIDGSVESARNVMSVNVDGVMWCAKSAGAHFRRQKEEGTTIDGKPLDNFIAGSFIATASMSGSIVNVPQLQAVYNSSKAAVIHFCKSLAVEWTGFARVNTVSPGYIITEISNFVPPETKTLWKDKIVMGREGRVGELKGAYLYLASDASSYTTGLDMIVDGGYSLP train_WT_idx000255 train +ethanol O=C(CO)[C@@H](O)CO MPANYDFTDKRILVTGASQGIGKEICLSLAKAGAQVIAFARNEANLLSLVKETTSLRYTIIPIVGDVSANEEVLFKLIVPHFPIHGLVNNAGIATNHAIGQITQQSIDRTFAVNVRGPILIAQLVARNFVDRQIKGSIVNISSQAAIRPLDNHTVYCASKAALDMVTRCLANELGSQNIRVNSVNPTVVMTDMGRDNWSDPDKKKKMLDRMPIKRFAEVDEVVNAVLFLLSDNASMTTGSTLPVDGGFSNN train_WT_idx000257 train +ethanol O=C(CO)[C@@H](O)[C@H](O)CO MPANYDFTDKRILVTGASQGIGKEICLSLAKAGAQVIAFARNEANLLSLVKETTSLRYTIIPIVGDVSANEEVLFKLIVPHFPIHGLVNNAGIATNHAIGQITQQSIDRTFAVNVRGPILIAQLVARNFVDRQIKGSIVNISSQAAIRPLDNHTVYCASKAALDMVTRCLANELGSQNIRVNSVNPTVVMTDMGRDNWSDPDKKKKMLDRMPIKRFAEVDEVVNAVLFLLSDNASMTTGSTLPVDGGFSNN train_WT_idx000259 train +ethanol O=C(CO)[C@@H](O)[C@@H](O)CO MPANYDFTDKRILVTGASQGIGKEICLSLAKAGAQVIAFARNEANLLSLVKETTSLRYTIIPIVGDVSANEEVLFKLIVPHFPIHGLVNNAGIATNHAIGQITQQSIDRTFAVNVRGPILIAQLVARNFVDRQIKGSIVNISSQAAIRPLDNHTVYCASKAALDMVTRCLANELGSQNIRVNSVNPTVVMTDMGRDNWSDPDKKKKMLDRMPIKRFAEVDEVVNAVLFLLSDNASMTTGSTLPVDGGFSNN train_WT_idx000260 train +ethanol O=C(CBr)C(=O)CBr MPANYDFTDKRILVTGASQGIGKEICLSLAKAGAQVIAFARNEANLLSLVKETTSLRYTIIPIVGDVSANEEVLFKLIVPHFPIHGLVNNAGIATNHAIGQITQQSIDRTFAVNVRGPILIAQLVARNFVDRQIKGSIVNISSQAAIRPLDNHTVYCASKAALDMVTRCLANELGSQNIRVNSVNPTVVMTDMGRDNWSDPDKKKKMLDRMPIKRFAEVDEVVNAVLFLLSDNASMTTGSTLPVDGGFSNN train_WT_idx000261 train +ethanol CCCCC(=O)C(C)=O MPANYDFTDKRILVTGASQGIGKEICLSLAKAGAQVIAFARNEANLLSLVKETTSLRYTIIPIVGDVSANEEVLFKLIVPHFPIHGLVNNAGIATNHAIGQITQQSIDRTFAVNVRGPILIAQLVARNFVDRQIKGSIVNISSQAAIRPLDNHTVYCASKAALDMVTRCLANELGSQNIRVNSVNPTVVMTDMGRDNWSDPDKKKKMLDRMPIKRFAEVDEVVNAVLFLLSDNASMTTGSTLPVDGGFSNN train_WT_idx000262 train +ethanol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSEKMVAIMKTKPGYGAELVEVDVPKPGPGEVLIKVLATSICGTDLHIYEWNEWAQSRIKPPQIMGHEVAGEVVEIGPGVEGIEVGDYVSVETHIVCGKCYACRRGQYHVCQNTKIFGVDTDGVFAEYAVVPAQNIWKNPKSIPPEYATLQEPLGNAVDTVLAGPISGKSVLITGAGPLGLLGIAVAKASGAYPVIVSEPSDFRRELAKKVGADYVINPFEEDVVKEVMDITDGNGVDVFLEFSGAPKALEQGLQAVTPAGRVSLLGLYPGKVTIDFNNLIIFKALTIYGITGRHLWETWYTVSRLLQSGKLNLDPIITHKYKGFDKYEEAFELMRAGKTGKVVFMLK train_WT_idx000263 train +ethanol C[C@@H](O)[C@H](N)C(=O)O MKALSKLKAEEGIWMTDVPVPELGHNDLLIKIRKTAICGTDVHIYNWDEWSQKTIPVPMVVGHEYVGEVVGIGQEVKGFKIGDRVSGEGHITCGHCRNCRGGRTHLCRNTIGVGVNRPGCFAEYLVIPAFNAFKIPDNISDDLAAIFDPFGNAVHTALSFDLVGEDVLVSGAGPIGIMAAAVAKHVGARNVVITDVNEYRLELARKMGITRAVNVAKENLNDVMAELGMTEGFDVGLEMSGAPPAFRTMLDTMNHGGRIAMLGIPPSDMSIDWTKVIFKGLFIKGIYGREMFETWYKMAALIQSGLDLSPIITHRFSIDDFQKGFDAMRSGQSGKVILSWD train_WT_idx000264 train +ethanol CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1 MVELMFPLLLLLLPFLLYMAAPQIRKMLSSGVCTSTVQLPGKVVVVTGANTGIGKETAKELAQRGARVYLACRDVEKGELVAKEIQTTTGNQQVLVRKLDLSDTKSIRAFAKGFLAEEKHLHVLINNAGVMMCPYSKTADGFEMHIGVNHLGHFLLTHLLLEKLKESAPSRIVNVSSLAHHLGRIHFHNLQGEKFYNAGLAYCHSKLANILFTQELARRLKGSGVTTYSVHPGTVQSELVRHSSFMRWMWWLFSFFIKTPQQGAQTSLHCALTEGLEILSGNHFSDCHVAWVSAQARNETIARRLWDVSCDLLGLPID train_WT_idx000265 train +ethanol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MWLYLAVFVGLYYLLHWYRERQVLSHLRDKYVFITGCDSGFGKLLARQLDARGLRVLAACLTEKGAEQLRGQTSDRLETVTLDVTKTESVAAAAQWVKECVRDKGLWGLVNNAGISLPTAPNELLTKQDFVTILDVNLLGVIDVTLSLLPLVRRARGRVVNVSSVMGRVSLFGGGYCISKYGVEAFSDSLRRELSYFGVKVAMIEPGYFKTAVTSKERFLKSFLEIWDRSSPEVKEAYGEKFVADYKKSAEQMEQKCTQDLSLVTNCMEHALIACHPRTRYSAGWDAKLLYLPMSYMPTFLVDAIMYWVSPSPAKAL train_WT_idx000266 train +ethanol Cc1ncc(CO)c(C=O)c1O MHLKASEKRALGRTGLTVTALGLGTAPLGGLYAPVSRADADALLEAGWDSGIRYFDSAPMYGYGRCEHLLGDMLREKPERAVISTKVGRLMTNERAGRTLPPAPPKNPLDSGWHNGLNFREVFDYSYDGVMRSFDDSQQRLGFPEIDLLYVHDIGRVTHADRHEFHWNALTRGGGFRALTELRAAGNIKGFGLGVNEWQIIRDALEEADLDCSLLAGRYSLLDQVSEKEFLPLAQKRGMALVIAGVFNSGILAAPRGGEQKFDYADAPAEIIARTNRLHDICDEYHVPLAAAAMQFPLRHEAVSSILIGVRSPEQIRQNVVWFEQSIPDEFWTTLRSEGLIS train_WT_idx000267 train +ethanol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MHLKASEKRALGRTGLTVTALGLGTAPLGGLYAPVSRADADALLEAGWDSGIRYFDSAPMYGYGRCEHLLGDMLREKPERAVISTKVGRLMTNERAGRTLPPAPPKNPLDSGWHNGLNFREVFDYSYDGVMRSFDDSQQRLGFPEIDLLYVHDIGRVTHADRHEFHWNALTRGGGFRALTELRAAGNIKGFGLGVNEWQIIRDALEEADLDCSLLAGRYSLLDQVSEKEFLPLAQKRGMALVIAGVFNSGILAAPRGGEQKFDYADAPAEIIARTNRLHDICDEYHVPLAAAAMQFPLRHEAVSSILIGVRSPEQIRQNVVWFEQSIPDEFWTTLRSEGLIS train_WT_idx000268 train +ethanol OC1CCc2ccccc21 MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAHVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY train_WT_idx000269 train +ethanol OC1CCc2ccccc21 MDSKHQCVKLNDGHFMPVLGFGTYAPPEVPRSKALEVTKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSTFHRPELVRPALENSLKKAQLDYVDLYLIHSPMSLKPGEELSPTDENGKVIFDIVDLCTTWEAMEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNRSKLLDFCKSKDIVLVAYSALGSQRDKRWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTAEDMKAIDGLDRNLHYFNSDSFASHPNYPYSDEY train_WT_idx000270 train +ethanol OC1CCc2ccccc21 MDPKYQRVELNDGHFMPVLGFGTYAPPEVPRNRAVEVTKLAIEAGFRHIDSAYLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCTFFQPQMVQPALESSLKKLQLDYVDLYLLHFPMALKPGETPLPKDENGKVIFDTVDLSATWEVMEKCKDAGLAKSIGVSNFNCRQLEMILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSKDIVLVAHSALGTQRHKLWVDPNSPVLLEDPVLCALAKKHKQTPALIALRYQLQRGVVVLAKSYNEQRIRENIQVFEFQLTSEDMKVLDGLNRNYRYVVMDFLMDHPDYPFSDEY train_WT_idx000271 train +ethanol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEATKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAVEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY train_WT_idx000272 train +1-octanol OC[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO MSPSAVDDAPKATGAAISVKPNIGVFTNPKHDLWISEAEPSADAVKSGADLKPGEVTIAVRSTGICGSDVHFWHAGCIGPMIVEGDHILGHESAGEVIAVHPTVSSLQIGDRVAIEPNIICNACEPCLTGRYNGCEKVEFLSTPPVPGLLRRYVNHPAVWCHKIGNMSWENGALLEPLSVALAGMQRAKVQLGDPVLVCGAGPIGLVSMLCAAAAGACPLVITDISESRLAFAKEICPRVTTHRIEIGKSAEETAKSIVSSFGGVEPAVTLECTGVESSIAAAIWASKFGGKVFVIGVGKNEISIPFMRASVREVDIQLQYRYSNTWPRAIRLIESGVIDLSKFVTHRFPLEDAVKAFETSADPKSGAIKVMIQSLD train_WT_idx000273 train +1-octanol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSPSAVDDAPKATGAAISVKPNIGVFTNPKHDLWISEAEPSADAVKSGADLKPGEVTIAVRSTGICGSDVHFWHAGCIGPMIVEGDHILGHESAGEVIAVHPTVSSLQIGDRVAIEPNIICNACEPCLTGRYNGCEKVEFLSTPPVPGLLRRYVNHPAVWCHKIGNMSWENGALLEPLSVALAGMQRAKVQLGDPVLVCGAGPIGLVSMLCAAAAGACPLVITDISESRLAFAKEICPRVTTHRIEIGKSAEETAKSIVSSFGGVEPAVTLECTGVESSIAAAIWASKFGGKVFVIGVGKNEISIPFMRASVREVDIQLQYRYSNTWPRAIRLIESGVIDLSKFVTHRFPLEDAVKAFETSADPKSGAIKVMIQSLD train_WT_idx000274 train +1-octanol O=C([C@H](O)CO)[C@H](O)[C@@H](O)CO MSPSAVDDAPKATGAAISVKPNIGVFTNPKHDLWISEAEPSADAVKSGADLKPGEVTIAVRSTGICGSDVHFWHAGCIGPMIVEGDHILGHESAGEVIAVHPTVSSLQIGDRVAIEPNIICNACEPCLTGRYNGCEKVEFLSTPPVPGLLRRYVNHPAVWCHKIGNMSWENGALLEPLSVALAGMQRAKVQLGDPVLVCGAGPIGLVSMLCAAAAGACPLVITDISESRLAFAKEICPRVTTHRIEIGKSAEETAKSIVSSFGGVEPAVTLECTGVESSIAAAIWASKFGGKVFVIGVGKNEISIPFMRASVREVDIQLQYRYSNTWPRAIRLIESGVIDLSKFVTHRFPLEDAVKAFETSADPKSGAIKVMIQSLD train_WT_idx000275 train +1-octanol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSPSAVDDAPKATGAAISVKPNIGVFTNPKHDLWISEAEPSADAVKSGADLKPGEVTIAVRSTGICGSDVHFWHAGCIGPMIVEGDHILGHESAGEVIAVHPTVSSLQIGDRVAIEPNIICNACEPCLTGRYNGCEKVEFLSTPPVPGLLRRYVNHPAVWCHKIGNMSWENGALLEPLSVALAGMQRAKVQLGDPVLVCGAGPIGLVSMLCAAAAGACPLVITDISESRLAFAKEICPRVTTHRIEIGKSAEETAKSIVSSFGGVEPAVTLECTGVESSIAAAIWASKFGGKVFVIGVGKNEISIPFMRASVREVDIQLQYRYSNTWPRAIRLIESGVIDLSKFVTHRFPLEDAVKAFETSADPKSGAIKVMIQSLD train_WT_idx000276 train +1-octanol OCC1(O)OC[C@@H](O)[C@@H](O)[C@H]1O MSPSAVDDAPKATGAAISVKPNIGVFTNPKHDLWISEAEPSADAVKSGADLKPGEVTIAVRSTGICGSDVHFWHAGCIGPMIVEGDHILGHESAGEVIAVHPTVSSLQIGDRVAIEPNIICNACEPCLTGRYNGCEKVEFLSTPPVPGLLRRYVNHPAVWCHKIGNMSWENGALLEPLSVALAGMQRAKVQLGDPVLVCGAGPIGLVSMLCAAAAGACPLVITDISESRLAFAKEICPRVTTHRIEIGKSAEETAKSIVSSFGGVEPAVTLECTGVESSIAAAIWASKFGGKVFVIGVGKNEISIPFMRASVREVDIQLQYRYSNTWPRAIRLIESGVIDLSKFVTHRFPLEDAVKAFETSADPKSGAIKVMIQSLD train_WT_idx000277 train +1-octanol O=C(CO)[C@H](O)[C@H](O)[C@@H](O)CO MSPSAVDDAPKATGAAISVKPNIGVFTNPKHDLWISEAEPSADAVKSGADLKPGEVTIAVRSTGICGSDVHFWHAGCIGPMIVEGDHILGHESAGEVIAVHPTVSSLQIGDRVAIEPNIICNACEPCLTGRYNGCEKVEFLSTPPVPGLLRRYVNHPAVWCHKIGNMSWENGALLEPLSVALAGMQRAKVQLGDPVLVCGAGPIGLVSMLCAAAAGACPLVITDISESRLAFAKEICPRVTTHRIEIGKSAEETAKSIVSSFGGVEPAVTLECTGVESSIAAAIWASKFGGKVFVIGVGKNEISIPFMRASVREVDIQLQYRYSNTWPRAIRLIESGVIDLSKFVTHRFPLEDAVKAFETSADPKSGAIKVMIQSLD train_WT_idx000278 train +1-octanol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MNILLFGKTGQVGWELQRSLAPVGNLIALDVHSKEFCGDFSNPKGVAETVRKLRPDVIVNAAAHTAVDKAESEPELAQLLNATSVEAIAKAANETGAWVVHYSTDYVFPGTGDIPWQETDATSPLNVYGKTKLAGEKALQDNCPKHLIFRTSWVYAGKGNNFAKTMLRLAKERQTLSVINDQYGAPTGAELLADCTAHAIRVALNKPEVAGLYHLVAGGTTTWHDYAALVFDEARKAGITLALTELNAVPTSAYPTPASRPGNSRLNTEKFQRNFDLILPQWELGVKRMLTEMFTTTTI train_WT_idx000279 train +1-octanol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MNILLFGKTGQVGWELQRSLAPVGNLIALDVHSKEFCGDFSNPKGVAETVRKLRPDVIVNAAAHTAVDKAESEPELAQLLNATSVEAIAKAANETGAWVVHYSTDYVFPGTGDIPWQETDATSPLNVYGKTKLAGEKALQDNCPKHLIFRTSWVYAGKGNNFAKTMLRLAKERQTLSVINDQYGAPTGAELLADCTAHAIRVALNKPEVAGLYHLVAGGTTTWHDYAALVFDEARKAGITLALTELNAVPTSAYPTPASRPGNSRLNTEKFQRNFDLILPQWELGVKRMLTEMFTTTTI train_WT_idx000280 train +1-octanol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MKVLVTGGKGQFGYDVTQMLQGAGHRVFSYGREELDITDQKQVQYTMEEVQPDVVIHAAAYTKVDLAETEVNTAYKVNALGTRNVAVAAEACRAKLVYISTDYVFDGQAAGPYHEFAPTNPQSIYGKSKLAGESFVQQLCSRFFIVRTSWVYGKYGHNFVKTMLRLAGERDELNVVHDQVGCPTYTVDLAAFVLNLIETEAYGIYHASNTGSCSWYEFACAIFEEAEIKIKVNPIPTSEYPLPAPRPANSVFEHMMIRLQEMKPLRPWRIALQEFIQDIRKS train_WT_idx000281 train +1-octanol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 AKPAAENLSLVVHGPGDLRLENYPIPEPGPNEVLLKMHSVGICGSDVHYWQGRIGDFVVKKPMVLGHEASGTVVKVGSLVRHLQPGDRVAIQPGAPRQTDEFCKIGRYNLSPTIFFCATPPDDGNLCRFYKHNANFCYKLPDNVTFEEGALIEPLSVGIHACRRAGVTLGNKVLVCGAGPIGLVNLLAAKAMGAAQVVVTDLSASRLSKAKEVGADFILEISNESPEEIAKKVEGLLGSKPEVTIECTGVETSIQAGIYATHSGGTLVLVGLGSEMTSVPLVHAATREVDIKGVFRYCNTWPMAISMLASKSVNVKPLVTHRFPLEKALEAFETSKKGLGLKVMIKCDPSDQNP train_WT_idx000282 train +1-octanol O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 MAAAKPENLSLVVHGPGDLRLENYPIPEPGPNEVLLKMHSVGICGSDVHYWQHGRIGDFVVKKPMVLGHEASGTVVKVGSLVRHLQPGDRVAIEPGAPRETDEFCKIGRYNLSPTIFFCATPPDDGNLCRFYKHNANFCYKLPDNVTFEEGALIEPLSVGIHACRRAGVTLGNKVLVCGAGPIGLVSLLAAKAMGAAQVVVTDLSASRLSKAKEVGADFILQISNESPQEIAKKVEGLLGSKPEVTIECTGVETSIQAGIYATHSGGTLVLVGLGSEMTSVPLVHAATREVDIKGVFRYCNTWPMAISMLASKSVNVKPLVTHRFPLEKALEAFETSKKGLGLKVMIKCDPNDQNP train_WT_idx000283 train +1-octanol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAAAKPENLSLVVHGPGDLRLENYPIPEPGPNEVLLKMHSVGICGSDVHYWQHGRIGDFVVKKPMVLGHEASGTVVKVGSLVRHLQPGDRVAIEPGAPRETDEFCKIGRYNLSPTIFFCATPPDDGNLCRFYKHNANFCYKLPDNVTFEEGALIEPLSVGIHACRRAGVTLGNKVLVCGAGPIGLVSLLAAKAMGAAQVVVTDLSASRLSKAKEVGADFILQISNESPQEIAKKVEGLLGSKPEVTIECTGVETSIQAGIYATHSGGTLVLVGLGSEMTSVPLVHAATREVDIKGVFRYCNTWPMAISMLASKSVNVKPLVTHRFPLEKALEAFETSKKGLGLKVMIKCDPNDQNP train_WT_idx000284 train +1-octanol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAAAKPENLSLVVHGPGDLRLENYPIPEPGPNEVLLKMHSVGICGSDVHYWQHGRIGDFVVKKPMVLGHEASGTVVKVGSLVRHLQPGDRVAIEPGAPRETDEFCKIGRYNLSPTIFFCATPPDDGNLCRFYKHNANFCYKLPDNVTFEEGALIEPLSVGIHACRRAGVTLGNKVLVCGAGPIGLVSLLAAKAMGAAQVVVTDLSASRLSKAKEVGADFILQISNESPQEIAKKVEGLLGSKPEVTIECTGVETSIQAGIYATHSGGTLVLVGLGSEMTSVPLVHAATREVDIKGVFRYCNTWPMAISMLASKSVNVKPLVTHRFPLEKALEAFETSKKGLGLKVMIKCDPNDQNP train_WT_idx000285 train +1-octanol OC[C@H](O)[C@@H](O)CO MAAAKPENLSLVVHGPGDLRLENYPIPEPGPNEVLLKMHSVGICGSDVHYWQHGRIGDFVVKKPMVLGHEASGTVVKVGSLVRHLQPGDRVAIEPGAPRETDEFCKIGRYNLSPTIFFCATPPDDGNLCRFYKHNANFCYKLPDNVTFEEGALIEPLSVGIHACRRAGVTLGNKVLVCGAGPIGLVSLLAAKAMGAAQVVVTDLSASRLSKAKEVGADFILQISNESPQEIAKKVEGLLGSKPEVTIECTGVETSIQAGIYATHSGGTLVLVGLGSEMTSVPLVHAATREVDIKGVFRYCNTWPMAISMLASKSVNVKPLVTHRFPLEKALEAFETSKKGLGLKVMIKCDPNDQNP train_WT_idx000286 train +1-octanol OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO MAAAKPENLSLVVHGPGDLRLENYPIPEPGPNEVLLKMHSVGICGSDVHYWQHGRIGDFVVKKPMVLGHEASGTVVKVGSLVRHLQPGDRVAIEPGAPRETDEFCKIGRYNLSPTIFFCATPPDDGNLCRFYKHNANFCYKLPDNVTFEEGALIEPLSVGIHACRRAGVTLGNKVLVCGAGPIGLVSLLAAKAMGAAQVVVTDLSASRLSKAKEVGADFILQISNESPQEIAKKVEGLLGSKPEVTIECTGVETSIQAGIYATHSGGTLVLVGLGSEMTSVPLVHAATREVDIKGVFRYCNTWPMAISMLASKSVNVKPLVTHRFPLEKALEAFETSKKGLGLKVMIKCDPNDQNP train_WT_idx000287 train +1-octanol OC[C@@H](O)C(O)[C@@H](O)CO MAAAKPENLSLVVHGPGDLRLENYPIPEPGPNEVLLKMHSVGICGSDVHYWQHGRIGDFVVKKPMVLGHEASGTVVKVGSLVRHLQPGDRVAIEPGAPRETDEFCKIGRYNLSPTIFFCATPPDDGNLCRFYKHNANFCYKLPDNVTFEEGALIEPLSVGIHACRRAGVTLGNKVLVCGAGPIGLVSLLAAKAMGAAQVVVTDLSASRLSKAKEVGADFILQISNESPQEIAKKVEGLLGSKPEVTIECTGVETSIQAGIYATHSGGTLVLVGLGSEMTSVPLVHAATREVDIKGVFRYCNTWPMAISMLASKSVNVKPLVTHRFPLEKALEAFETSKKGLGLKVMIKCDPNDQNP train_WT_idx000288 train +1-octanol OCC1(O)OC[C@H](O)[C@@H](O)[C@@H]1O MAAAKPENLSLVVHGPGDLRLENYPIPEPGPNEVLLKMHSVGICGSDVHYWQHGRIGDFVVKKPMVLGHEASGTVVKVGSLVRHLQPGDRVAIEPGAPRETDEFCKIGRYNLSPTIFFCATPPDDGNLCRFYKHNANFCYKLPDNVTFEEGALIEPLSVGIHACRRAGVTLGNKVLVCGAGPIGLVSLLAAKAMGAAQVVVTDLSASRLSKAKEVGADFILQISNESPQEIAKKVEGLLGSKPEVTIECTGVETSIQAGIYATHSGGTLVLVGLGSEMTSVPLVHAATREVDIKGVFRYCNTWPMAISMLASKSVNVKPLVTHRFPLEKALEAFETSKKGLGLKVMIKCDPNDQNP train_WT_idx000289 train +1-octanol OC[C@H](O)C(O)[C@@H](O)CO AKPAAENLSLVVHGPGDLRLENYPIPEPGPNEVLLKMHSVGICGSDVHYWQGRIGDFVVKKPMVLGHEASGTVVKVGSLVRHLQPGDRVAIQPGAPRQTDEFCKIGRYNLSPTIFFCATPPDDGNLCRFYKHNANFCYKLPDNVTFEEGALIEPLSVGIHACRRAGVTLGNKVLVCGAGPIGLVNLLAAKAMGAAQVVVTDLSASRLSKAKEVGADFILEISNESPEEIAKKVEGLLGSKPEVTIECTGVETSIQAGIYATHSGGTLVLVGLGSEMTSVPLVHAATREVDIKGVFRYCNTWPMAISMLASKSVNVKPLVTHRFPLEKALEAFETSKKGLGLKVMIKCDPSDQNP train_WT_idx000290 train +retinol OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO AKPAAENLSLVVHGPGDLRLENYPIPEPGPNEVLLKMHSVGICGSDVHYWQGRIGDFVVKKPMVLGHEASGTVVKVGSLVRHLQPGDRVAIQPGAPRQTDEFCKIGRYNLSPTIFFCATPPDDGNLCRFYKHNANFCYKLPDNVTFEEGALIEPLSVGIHACRRAGVTLGNKVLVCGAGPIGLVNLLAAKAMGAAQVVVTDLSASRLSKAKEVGADFILEISNESPEEIAKKVEGLLGSKPEVTIECTGVETSIQAGIYATHSGGTLVLVGLGSEMTSVPLVHAATREVDIKGVFRYCNTWPMAISMLASKSVNVKPLVTHRFPLEKALEAFETSKKGLGLKVMIKCDPSDQNP train_WT_idx000292 train +4-hydroxyretinol OC[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO AKPAAENLSLVVHGPGDLRLENYPIPEPGPNEVLLKMHSVGICGSDVHYWQGRIGDFVVKKPMVLGHEASGTVVKVGSLVRHLQPGDRVAIQPGAPRQTDEFCKIGRYNLSPTIFFCATPPDDGNLCRFYKHNANFCYKLPDNVTFEEGALIEPLSVGIHACRRAGVTLGNKVLVCGAGPIGLVNLLAAKAMGAAQVVVTDLSASRLSKAKEVGADFILEISNESPEEIAKKVEGLLGSKPEVTIECTGVETSIQAGIYATHSGGTLVLVGLGSEMTSVPLVHAATREVDIKGVFRYCNTWPMAISMLASKSVNVKPLVTHRFPLEKALEAFETSKKGLGLKVMIKCDPSDQNP train_WT_idx000295 train +4-oxoretinal OC[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)CO AKPAAENLSLVVHGPGDLRLENYPIPEPGPNEVLLKMHSVGICGSDVHYWQGRIGDFVVKKPMVLGHEASGTVVKVGSLVRHLQPGDRVAIQPGAPRQTDEFCKIGRYNLSPTIFFCATPPDDGNLCRFYKHNANFCYKLPDNVTFEEGALIEPLSVGIHACRRAGVTLGNKVLVCGAGPIGLVNLLAAKAMGAAQVVVTDLSASRLSKAKEVGADFILEISNESPEEIAKKVEGLLGSKPEVTIECTGVETSIQAGIYATHSGGTLVLVGLGSEMTSVPLVHAATREVDIKGVFRYCNTWPMAISMLASKSVNVKPLVTHRFPLEKALEAFETSKKGLGLKVMIKCDPSDQNP train_WT_idx000296 train +4-oxoretinal OCCO AKPAAENLSLVVHGPGDLRLENYPIPEPGPNEVLLKMHSVGICGSDVHYWQGRIGDFVVKKPMVLGHEASGTVVKVGSLVRHLQPGDRVAIQPGAPRQTDEFCKIGRYNLSPTIFFCATPPDDGNLCRFYKHNANFCYKLPDNVTFEEGALIEPLSVGIHACRRAGVTLGNKVLVCGAGPIGLVNLLAAKAMGAAQVVVTDLSASRLSKAKEVGADFILEISNESPEEIAKKVEGLLGSKPEVTIECTGVETSIQAGIYATHSGGTLVLVGLGSEMTSVPLVHAATREVDIKGVFRYCNTWPMAISMLASKSVNVKPLVTHRFPLEKALEAFETSKKGLGLKVMIKCDPSDQNP train_WT_idx000297 train +4-oxoretinal OC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO AKPAAENLSLVVHGPGDLRLENYPIPEPGPNEVLLKMHSVGICGSDVHYWQGRIGDFVVKKPMVLGHEASGTVVKVGSLVRHLQPGDRVAIQPGAPRQTDEFCKIGRYNLSPTIFFCATPPDDGNLCRFYKHNANFCYKLPDNVTFEEGALIEPLSVGIHACRRAGVTLGNKVLVCGAGPIGLVNLLAAKAMGAAQVVVTDLSASRLSKAKEVGADFILEISNESPEEIAKKVEGLLGSKPEVTIECTGVETSIQAGIYATHSGGTLVLVGLGSEMTSVPLVHAATREVDIKGVFRYCNTWPMAISMLASKSVNVKPLVTHRFPLEKALEAFETSKKGLGLKVMIKCDPSDQNP train_WT_idx000298 train +4-oxoretinal OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO AKPAAENLSLVVHGPGDLRLENYPIPEPGPNEVLLKMHSVGICGSDVHYWQGRIGDFVVKKPMVLGHEASGTVVKVGSLVRHLQPGDRVAIQPGAPRQTDEFCKIGRYNLSPTIFFCATPPDDGNLCRFYKHNANFCYKLPDNVTFEEGALIEPLSVGIHACRRAGVTLGNKVLVCGAGPIGLVNLLAAKAMGAAQVVVTDLSASRLSKAKEVGADFILEISNESPEEIAKKVEGLLGSKPEVTIECTGVETSIQAGIYATHSGGTLVLVGLGSEMTSVPLVHAATREVDIKGVFRYCNTWPMAISMLASKSVNVKPLVTHRFPLEKALEAFETSKKGLGLKVMIKCDPSDQNP train_WT_idx000299 train +4-oxoretinal OC[C@@H](O)[C@@H](O)C(O)[C@H](O)[C@H](O)CO AKPAAENLSLVVHGPGDLRLENYPIPEPGPNEVLLKMHSVGICGSDVHYWQGRIGDFVVKKPMVLGHEASGTVVKVGSLVRHLQPGDRVAIQPGAPRQTDEFCKIGRYNLSPTIFFCATPPDDGNLCRFYKHNANFCYKLPDNVTFEEGALIEPLSVGIHACRRAGVTLGNKVLVCGAGPIGLVNLLAAKAMGAAQVVVTDLSASRLSKAKEVGADFILEISNESPEEIAKKVEGLLGSKPEVTIECTGVETSIQAGIYATHSGGTLVLVGLGSEMTSVPLVHAATREVDIKGVFRYCNTWPMAISMLASKSVNVKPLVTHRFPLEKALEAFETSKKGLGLKVMIKCDPSDQNP train_WT_idx000300 train +all-trans-dehydroretinal OCC(O)C(O)C(O)C(O)C(O)CO AKPAAENLSLVVHGPGDLRLENYPIPEPGPNEVLLKMHSVGICGSDVHYWQGRIGDFVVKKPMVLGHEASGTVVKVGSLVRHLQPGDRVAIQPGAPRQTDEFCKIGRYNLSPTIFFCATPPDDGNLCRFYKHNANFCYKLPDNVTFEEGALIEPLSVGIHACRRAGVTLGNKVLVCGAGPIGLVNLLAAKAMGAAQVVVTDLSASRLSKAKEVGADFILEISNESPEEIAKKVEGLLGSKPEVTIECTGVETSIQAGIYATHSGGTLVLVGLGSEMTSVPLVHAATREVDIKGVFRYCNTWPMAISMLASKSVNVKPLVTHRFPLEKALEAFETSKKGLGLKVMIKCDPSDQNP train_WT_idx000301 train +ethanol CC(O)C(C)O AKPAAENLSLVVHGPGDLRLENYPIPEPGPNEVLLKMHSVGICGSDVHYWQGRIGDFVVKKPMVLGHEASGTVVKVGSLVRHLQPGDRVAIQPGAPRQTDEFCKIGRYNLSPTIFFCATPPDDGNLCRFYKHNANFCYKLPDNVTFEEGALIEPLSVGIHACRRAGVTLGNKVLVCGAGPIGLVNLLAAKAMGAAQVVVTDLSASRLSKAKEVGADFILEISNESPEEIAKKVEGLLGSKPEVTIECTGVETSIQAGIYATHSGGTLVLVGLGSEMTSVPLVHAATREVDIKGVFRYCNTWPMAISMLASKSVNVKPLVTHRFPLEKALEAFETSKKGLGLKVMIKCDPSDQNP train_WT_idx000303 train +ethanol OCC[C@@H](O)CO AKPAAENLSLVVHGPGDLRLENYPIPEPGPNEVLLKMHSVGICGSDVHYWQGRIGDFVVKKPMVLGHEASGTVVKVGSLVRHLQPGDRVAIQPGAPRQTDEFCKIGRYNLSPTIFFCATPPDDGNLCRFYKHNANFCYKLPDNVTFEEGALIEPLSVGIHACRRAGVTLGNKVLVCGAGPIGLVNLLAAKAMGAAQVVVTDLSASRLSKAKEVGADFILEISNESPEEIAKKVEGLLGSKPEVTIECTGVETSIQAGIYATHSGGTLVLVGLGSEMTSVPLVHAATREVDIKGVFRYCNTWPMAISMLASKSVNVKPLVTHRFPLEKALEAFETSKKGLGLKVMIKCDPSDQNP train_WT_idx000304 train +benzyl alcohol CCCCCC(O)C(O)CO AKPAAENLSLVVHGPGDLRLENYPIPEPGPNEVLLKMHSVGICGSDVHYWQGRIGDFVVKKPMVLGHEASGTVVKVGSLVRHLQPGDRVAIQPGAPRQTDEFCKIGRYNLSPTIFFCATPPDDGNLCRFYKHNANFCYKLPDNVTFEEGALIEPLSVGIHACRRAGVTLGNKVLVCGAGPIGLVNLLAAKAMGAAQVVVTDLSASRLSKAKEVGADFILEISNESPEEIAKKVEGLLGSKPEVTIECTGVETSIQAGIYATHSGGTLVLVGLGSEMTSVPLVHAATREVDIKGVFRYCNTWPMAISMLASKSVNVKPLVTHRFPLEKALEAFETSKKGLGLKVMIKCDPSDQNP train_WT_idx000306 train +indole-3-ethanol OCC(O)CCCCC(O)CO AKPAAENLSLVVHGPGDLRLENYPIPEPGPNEVLLKMHSVGICGSDVHYWQGRIGDFVVKKPMVLGHEASGTVVKVGSLVRHLQPGDRVAIQPGAPRQTDEFCKIGRYNLSPTIFFCATPPDDGNLCRFYKHNANFCYKLPDNVTFEEGALIEPLSVGIHACRRAGVTLGNKVLVCGAGPIGLVNLLAAKAMGAAQVVVTDLSASRLSKAKEVGADFILEISNESPEEIAKKVEGLLGSKPEVTIECTGVETSIQAGIYATHSGGTLVLVGLGSEMTSVPLVHAATREVDIKGVFRYCNTWPMAISMLASKSVNVKPLVTHRFPLEKALEAFETSKKGLGLKVMIKCDPSDQNP train_WT_idx000307 train +16-hydroxyhexadecanoic acid C[C@H](O)c1ccccc1 AKPAAENLSLVVHGPGDLRLENYPIPEPGPNEVLLKMHSVGICGSDVHYWQGRIGDFVVKKPMVLGHEASGTVVKVGSLVRHLQPGDRVAIQPGAPRQTDEFCKIGRYNLSPTIFFCATPPDDGNLCRFYKHNANFCYKLPDNVTFEEGALIEPLSVGIHACRRAGVTLGNKVLVCGAGPIGLVNLLAAKAMGAAQVVVTDLSASRLSKAKEVGADFILEISNESPEEIAKKVEGLLGSKPEVTIECTGVETSIQAGIYATHSGGTLVLVGLGSEMTSVPLVHAATREVDIKGVFRYCNTWPMAISMLASKSVNVKPLVTHRFPLEKALEAFETSKKGLGLKVMIKCDPSDQNP train_WT_idx000308 train +ethanol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 AKPAAENLSLVVHGPGDLRLENYPIPEPGPNEVLLKMHSVGICGSDVHYWQGRIGDFVVKKPMVLGHEASGTVVKVGSLVRHLQPGDRVAIQPGAPRQTDEFCKIGRYNLSPTIFFCATPPDDGNLCRFYKHNANFCYKLPDNVTFEEGALIEPLSVGIHACRRAGVTLGNKVLVCGAGPIGLVNLLAAKAMGAAQVVVTDLSASRLSKAKEVGADFILEISNESPEEIAKKVEGLLGSKPEVTIECTGVETSIQAGIYATHSGGTLVLVGLGSEMTSVPLVHAATREVDIKGVFRYCNTWPMAISMLASKSVNVKPLVTHRFPLEKALEAFETSKKGLGLKVMIKCDPSDQNP train_WT_idx000310 train +ethanol OCC1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O AKPAAENLSLVVHGPGDLRLENYPIPEPGPNEVLLKMHSVGICGSDVHYWQGRIGDFVVKKPMVLGHEASGTVVKVGSLVRHLQPGDRVAIQPGAPRQTDEFCKIGRYNLSPTIFFCATPPDDGNLCRFYKHNANFCYKLPDNVTFEEGALIEPLSVGIHACRRAGVTLGNKVLVCGAGPIGLVNLLAAKAMGAAQVVVTDLSASRLSKAKEVGADFILEISNESPEEIAKKVEGLLGSKPEVTIECTGVETSIQAGIYATHSGGTLVLVGLGSEMTSVPLVHAATREVDIKGVFRYCNTWPMAISMLASKSVNVKPLVTHRFPLEKALEAFETSKKGLGLKVMIKCDPSDQNP train_WT_idx000311 train +ethanol CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O MHVNGKVALVTGAAQGIGRAFAEALLLKGAKVALVDWNLEAGVQCKAALDEQFEPQKTLFIQCDVADQQQLRDTFRKVVDHFGRLDILVNNAGVNNEKNWEKTLQINLVSVISGTYLGLDYMSKQNGGEGGIIINMSSLAGLMPVAQQPVYCASKHGIVGFTRSAALAANLMNSGVRLNAICPGFVNTAILESIEKEENMGQYIEYKDHIKDMIKYYGILDPPLIANGLITLIEDDALNGAIMKITTSKGIHFQDYDTTPFQAKTQ train_WT_idx000312 train +ethanol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MTGWSCLVTGAGGFLGQRIIRLLVKEKELKEIRVLDKAFGPELREEFSKLQNKTKLTVLEGDILDEPFLKRACQDVSVIIHTACIIDVFGVTHRESIMNVNVKGTQLLLEACVQASVPVFIYTSSIEVAGPNSYKEIIQNGHEEEPLENTWPAPYPHSKKLAEKAVLAANGWNLKNGGTLYTCALRPMYIYGEGSRFLSASINEALNNNGILSSVGKFSTVNPVYVGNVAWAHILALRALQDPKKAPSIRGQFYYISDDTPHQSYDNLNYTLSKEFGLRLDSRWSFPLSLMYWIGFLLEIVSFLLRPIYTYRPPFNRHIVTLSNSVFTFSYKKAQRDLAYKPLYSWEEAKQKTVEWVGSLVDRHKETLKSKTQ train_WT_idx000313 train +ethanol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAFMKKYLLPILGLFMAYYYYSANEEFRPEMLQGKKVIVTGASKGIGREMAYHLAKMGAHVVVTARSKETLQKVVSHCLELGAASAHYIAGTMEDMTFAEQFVAQAGKLMGGLDMLILNHITNTSLNLFHDDIHHVRKSMEVNFLSYVVLTVAALPMLKQSNGSIVVVSSLAGKVAYPMVAAYSASKFALDGFFSSIRKEYSVSRVNVSITLCVLGLIDTETAMKAVSGIVHMQAAPKEECALEIIKGGALRQEEVYYDSSLWTTLLIRNPCRKILEFLYSTSYNMDRFINK train_WT_idx000315 train +ethanol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAFLKKYLLTILMVFLAYYYYSANEKFRPEMLQGKKVIVTGASKGIGREIAYHLAKMGAHVVVTARSKEALQKVVARCLELGAASAHYIAGSMEDMTFAEEFVAEAGNLMGGLDMLILNHVLYNRLTFFHGEIDNVRKSMEVNFHSFVVLSVAAMPMLMQSQGSIAVVSSVAGKITYPLIAPYSASKFALDGFFSTLRSEFLVNKVNVSITLCILGLIDTETAIKATSGIYLGPASPKEECALEIIKGTALRQDEMYYVGSRWVPYLLGNPGRKIMEFLSAAEYNWDNVLSNEKLYGRWA train_WT_idx000316 train +ethanol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEATKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAVEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY train_WT_idx000317 train +ethanol CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEATKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAVEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY train_WT_idx000318 train +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAHVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY train_WT_idx000319 train +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MDPKYQRVELNDGHFMPVLGFGTYAPPEVPRNRAVEVTKLAIEAGFRHIDSAYLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCTFFQPQMVQPALESSLKKLQLDYVDLYLLHFPMALKPGETPLPKDENGKVIFDTVDLSATWEVMEKCKDAGLAKSIGVSNFNCRQLEMILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSKDIVLVAHSALGTQRHKLWVDPNSPVLLEDPVLCALAKKHKQTPALIALRYQLQRGVVVLAKSYNEQRIRENIQVFEFQLTSEDMKVLDGLNRNYRYVVMDFLMDHPDYPFSDEY train_WT_idx000320 train +nad+ C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C MDPKYQRVELNDGHFMPVLGFGTYAPPEVPRNRAVEVTKLAIEAGFRHIDSAYLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCTFFQPQMVQPALESSLKKLQLDYVDLYLLHFPMALKPGETPLPKDENGKVIFDTVDLSATWEVMEKCKDAGLAKSIGVSNFNCRQLEMILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSKDIVLVAHSALGTQRHKLWVDPNSPVLLEDPVLCALAKKHKQTPALIALRYQLQRGVVVLAKSYNEQRIRENIQVFEFQLTSEDMKVLDGLNRNYRYVVMDFLMDHPDYPFSDEY train_WT_idx000322 train +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAHVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY train_WT_idx000323 train +nad+ C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEATKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAVEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY train_WT_idx000324 train +nad+ CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAHVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY train_WT_idx000325 train +nad+ CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C MDPKYQRVELNDGHFMPVLGFGTYAPPEVPRNRAVEVTKLAIEAGFRHIDSAYLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCTFFQPQMVQPALESSLKKLQLDYVDLYLLHFPMALKPGETPLPKDENGKVIFDTVDLSATWEVMEKCKDAGLAKSIGVSNFNCRQLEMILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSKDIVLVAHSALGTQRHKLWVDPNSPVLLEDPVLCALAKKHKQTPALIALRYQLQRGVVVLAKSYNEQRIRENIQVFEFQLTSEDMKVLDGLNRNYRYVVMDFLMDHPDYPFSDEY train_WT_idx000326 train +nad+ CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C MDPKYQRVELNDGHFMPVLGFGTYAPPEVPRNRAVEVTKLAIEAGFRHIDSAYLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCTFFQPQMVQPALESSLKKLQLDYVDLYLLHFPMALKPGETPLPKDENGKVIFDTVDLSATWEVMEKCKDAGLAKSIGVSNFNCRQLEMILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSKDIVLVAHSALGTQRHKLWVDPNSPVLLEDPVLCALAKKHKQTPALIALRYQLQRGVVVLAKSYNEQRIRENIQVFEFQLTSEDMKVLDGLNRNYRYVVMDFLMDHPDYPFSDEY train_WT_idx000327 train +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MDPKYQRVELNDGHFMPVLGFGTYAPPEVPRNRAVEVTKLAIEAGFRHIDSAYLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCTFFQPQMVQPALESSLKKLQLDYVDLYLLHFPMALKPGETPLPKDENGKVIFDTVDLSATWEVMEKCKDAGLAKSIGVSNFNCRQLEMILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSKDIVLVAHSALGTQRHKLWVDPNSPVLLEDPVLCALAKKHKQTPALIALRYQLQRGVVVLAKSYNEQRIRENIQVFEFQLTSEDMKVLDGLNRNYRYVVMDFLMDHPDYPFSDEY train_WT_idx000328 train +nad+ C[C@H](O)C(=O)C1=Nc2c(O)nc(=N)[nH]c2NC1 MEGGLGRAVCLLTGASRGFGRTLAPLLASLLSPGSVLVLSARNDEALRQLEAELGAERSGLRVVRVPADLGAEAGLQQLLGALRELPRPKGLQRLLLINNAGSLGDVSKGFVDLSDSTQVNNYWALNLTSMLCLTSSVLKAFPDSPGLNRTVVNISSLCALQPFKGWALYCAGKAARDMLFQVLALEEPNVRVLNYAPGPLDTDMQQLARETSVDPDMRKGLQELKAKGKLVDCKVSAQKLLSLLEKDEFKSGAHVDFYDK train_WT_idx000329 train +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MEGGLGRAVCLLTGASRGFGRTLAPLLASLLSPGSVLVLSARNDEALRQLEAELGAERSGLRVVRVPADLGAEAGLQQLLGALRELPRPKGLQRLLLINNAGSLGDVSKGFVDLSDSTQVNNYWALNLTSMLCLTSSVLKAFPDSPGLNRTVVNISSLCALQPFKGWALYCAGKAARDMLFQVLALEEPNVRVLNYAPGPLDTDMQQLARETSVDPDMRKGLQELKAKGKLVDCKVSAQKLLSLLEKDEFKSGAHVDFYDK train_WT_idx000330 train +nad+ C[C@H](O)C(=O)C1=Nc2c(O)nc(=N)[nH]c2NC1 MEGGRLGCAVCVLTGASRGFGRALAPQLAGLLSPGSVLLLSARSDSMLRQLKEELCTQQPGLQVVLAAADLGTESGVQQLLSAVRELPRPERLQRLLLINNAGTLGDVSKGFLNINDLAEVNNYWALNLTSMLCLTTGTLNAFSNSPGLSKTVVNISSLCALQPFKGWGLYCAGKAARDMLYQVLAVEEPSVRVLSYAPGPLDTNMQQLARETSMDPELRSRLQKLNSEGELVDCGTSAQKLLSLLQRDTFQSGAHVDFYDI train_WT_idx000331 train +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MEGGRLGCAVCVLTGASRGFGRALAPQLAGLLSPGSVLLLSARSDSMLRQLKEELCTQQPGLQVVLAAADLGTESGVQQLLSAVRELPRPERLQRLLLINNAGTLGDVSKGFLNINDLAEVNNYWALNLTSMLCLTTGTLNAFSNSPGLSKTVVNISSLCALQPFKGWGLYCAGKAARDMLYQVLAVEEPSVRVLSYAPGPLDTNMQQLARETSMDPELRSRLQKLNSEGELVDCGTSAQKLLSLLQRDTFQSGAHVDFYDI train_WT_idx000332 train +nad+ O=C[C@@H](O)CO MASKTYTLNTGAKIPAVGFGTFANEGAKGETYAAVTKALDVGYRHLDCAWFYHNEDEVGDAVRDFLARRPDVKREDLFICTKVWNHLHEPEDVKWSAKNSCENLKVDYIDLFLVHWPIAAEKNSDRSVKLGPDGKYVINQALTENPEPTWRAMEELVESGLVKAIGVSNWTIPGLKKLLQIAKIKPAVNQIEIHPFLPNEELVAFCFENGILPEAYSPLGSQNQVPSTGERVRDNPTLKAVAERSGYSLAQILLAWGLKRGYVVLPKSSTPSRIESNFNIPELSDEDFEAIQQVAKGRHTRFVNMKDTFGYNVWPEEE train_WT_idx000333 train +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MASKTYTLNTGAKIPAVGFGTFANEGAKGETYAAVTKALDVGYRHLDCAWFYHNEDEVGDAVRDFLARRPDVKREDLFICTKVWNHLHEPEDVKWSAKNSCENLKVDYIDLFLVHWPIAAEKNSDRSVKLGPDGKYVINQALTENPEPTWRAMEELVESGLVKAIGVSNWTIPGLKKLLQIAKIKPAVNQIEIHPFLPNEELVAFCFENGILPEAYSPLGSQNQVPSTGERVRDNPTLKAVAERSGYSLAQILLAWGLKRGYVVLPKSSTPSRIESNFNIPELSDEDFEAIQQVAKGRHTRFVNMKDTFGYNVWPEEE train_WT_idx000334 train +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MASKTYTLNTGAKIPAVGFGTFANEGAKGETYAAVTKALDVGYRHLDCAWFYHNEDEVGDAVRDFLARRPDVKREDLFICTKVWNHLHEPEDVKWSAKNSCENLKVDYIDLFLVHWPIAAEKNSDRSVKLGPDGKYVINQALTENPEPTWRAMEELVESGLVKAIGVSNWTIPGLKKLLQIAKIKPAVNQIEIHPFLPNEELVAFCFENGILPEAYSPLGSQNQVPSTGERVRDNPTLKAVAERSGYSLAQILLAWGLKRGYVVLPKSSTPSRIESNFNIPELSDEDFEAIQQVAKGRHTRFVNMKDTFGYNVWPEEE train_WT_idx000336 train +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MGKKAIQFGGGNIGRGFVAEFLHEAGYEVVFIDVVDKIIDALKSTPSYEVTEVSEEGEKTKTITNYRAINSKTNEEDVVKEIGTADVVTCAVGPNVLKFIAPVIAKGIDARTASKPVAVIACENAIGATDTLRGFIEQNTDKDRLSSMSERARFANSAIDRIVPNQPPNAGLNVRIEKFYEWTVEQTPFGEFGHPDIPAIHWVDDLKPYIERKLFTVNTGHATTAYYGHMRGKKMIADALADAEIRQIVHKVLEQTAKLITTKHEITEQEQNEYVDTIVKRMSNPFLEDNVERVGRAPLRKLSRNERFIGPASQLAEKGLPFDALLGSIEMALRFQNVPGDEESAELAKILKEMSAEEATGKLTGLEKHHPLYEPVQNVIAKVQKDSK train_WT_idx000337 train +nad+ OC1OC[C@@H](O)[C@H](O)[C@H]1O MTKTAIVRVAMNGITGRMGYRQHLLRSILPIRDAGGFTLEDGTKVQIEPILVGRNEAKIRELAEKHKVAEWSTDLDSVVNDPTVDIIFDASMTSLRAATLKKAMLAGKHIFTEKPTAETLEEAIELARIGKQAGVTAGVVHDKLYLPGLVKLRRLVDEGFFGRILSIRGEFGYWVFEGDVQAAQRPSWNYRKEDGGGMTTDMFCHWNYVLEGIIGKVKSVNAKTATHIPTRWDEAGKEYKATADDASYGIFELETPGGDDVIGQINSSWAVRVYRDELVEFQVDGTHGSAVAGLNKCVAQQRAHTPKPVWNPDLPVTESFRDQWQEVPANAELDNGFKLQWEEFLRDVVAGREHRFGLLSAARGVQLAELGLQSNDERRTIDIPEITL train_WT_idx000338 train +nad+ OC1OC[C@@H](O)[C@H](O)[C@H]1O MALRWGIVSAGLISSDFTTVLRLLPRSEHQVVAVAARDLSRAKEFARKHDIPKAYGSYEELAKDPNVEVAYIGTQHPQHKATVLLCLAAGKAVLCEKPMGVNAAEVREMVAEARSRGLFLMEAIWTRFFPAVEALRSVLAQETLGDLRVVQANFGKSIANVPRSVDWAQAGGSLLDLGIYCLQFISMVYGGQKPEKISAVGRRYETGVDDTVSVLLQYPGGVQGSFTCSITSQLSNTVSVSGTKGMAQILDPCWCPTELVVKGEHKEFPLPSAPGEEFNYTNGMGMCYEAKHVRECLKKGLKESPMITLAESELLADILEEVRKAIGVTFPQDKC train_WT_idx000339 train +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MALRWGIVSAGLISSDFTTVLRLLPRSEHQVVAVAARDLSRAKEFARKHDIPKAYGSYEELAKDPNVEVAYIGTQHPQHKATVLLCLAAGKAVLCEKPMGVNAAEVREMVAEARSRGLFLMEAIWTRFFPAVEALRSVLAQETLGDLRVVQANFGKSIANVPRSVDWAQAGGSLLDLGIYCLQFISMVYGGQKPEKISAVGRRYETGVDDTVSVLLQYPGGVQGSFTCSITSQLSNTVSVSGTKGMAQILDPCWCPTELVVKGEHKEFPLPSAPGEEFNYTNGMGMCYEAKHVRECLKKGLKESPMITLAESELLADILEEVRKAIGVTFPQDKC train_WT_idx000340 train +nad+ OC1OC[C@H](O)[C@H](O)[C@H]1O MALRWGIVSAGLISSDFTTVLRLLPRSEHQVVAVAARDLSRAKEFARKHDIPKAYGSYEELAKDPNVEVAYIGTQHPQHKATVLLCLAAGKAVLCEKPMGVNAAEVREMVAEARSRGLFLMEAIWTRFFPAVEALRSVLAQETLGDLRVVQANFGKSIANVPRSVDWAQAGGSLLDLGIYCLQFISMVYGGQKPEKISAVGRRYETGVDDTVSVLLQYPGGVQGSFTCSITSQLSNTVSVSGTKGMAQILDPCWCPTELVVKGEHKEFPLPSAPGEEFNYTNGMGMCYEAKHVRECLKKGLKESPMITLAESELLADILEEVRKAIGVTFPQDKC train_WT_idx000341 train +nad+ OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MALRWGIVSAGLISSDFTTVLRLLPRSEHQVVAVAARDLSRAKEFARKHDIPKAYGSYEELAKDPNVEVAYIGTQHPQHKATVLLCLAAGKAVLCEKPMGVNAAEVREMVAEARSRGLFLMEAIWTRFFPAVEALRSVLAQETLGDLRVVQANFGKSIANVPRSVDWAQAGGSLLDLGIYCLQFISMVYGGQKPEKISAVGRRYETGVDDTVSVLLQYPGGVQGSFTCSITSQLSNTVSVSGTKGMAQILDPCWCPTELVVKGEHKEFPLPSAPGEEFNYTNGMGMCYEAKHVRECLKKGLKESPMITLAESELLADILEEVRKAIGVTFPQDKC train_WT_idx000342 train +nad+ OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O MALRWGIVSAGLISSDFTTVLRLLPRSEHQVVAVAARDLSRAKEFARKHDIPKAYGSYEELAKDPNVEVAYIGTQHPQHKATVLLCLAAGKAVLCEKPMGVNAAEVREMVAEARSRGLFLMEAIWTRFFPAVEALRSVLAQETLGDLRVVQANFGKSIANVPRSVDWAQAGGSLLDLGIYCLQFISMVYGGQKPEKISAVGRRYETGVDDTVSVLLQYPGGVQGSFTCSITSQLSNTVSVSGTKGMAQILDPCWCPTELVVKGEHKEFPLPSAPGEEFNYTNGMGMCYEAKHVRECLKKGLKESPMITLAESELLADILEEVRKAIGVTFPQDKC train_WT_idx000343 train +1-propanol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MTKTAIVRVAMNGITGRMGYRQHLLRSILPIRDAGGFTLEDGTKVQIEPILVGRNEAKIRELAEKHKVAEWSTDLDSVVNDPTVDIIFDASMTSLRAATLKKAMLAGKHIFTEKPTAETLEEAIELARIGKQAGVTAGVVHDKLYLPGLVKLRRLVDEGFFGRILSIRGEFGYWVFEGDVQAAQRPSWNYRKEDGGGMTTDMFCHWNYVLEGIIGKVKSVNAKTATHIPTRWDEAGKEYKATADDASYGIFELETPGGDDVIGQINSSWAVRVYRDELVEFQVDGTHGSAVAGLNKCVAQQRAHTPKPVWNPDLPVTESFRDQWQEVPANAELDNGFKLQWEEFLRDVVAGREHRFGLLSAARGVQLAELGLQSNDERRTIDIPEITL train_WT_idx000344 train +nad+ OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O MASGNPYTLKWGIMATGGIAETFCKDLLCNPAIRGADDVRHEIVAVASSSSSKRAEEFLQRIDGAFDAKTYGSYPELVADPNVDIVYVATPHSHHFQNTMLALEAGKNVLCEKAFTVTAAQARKLVETAKAKKLFLMEAVWTRYFPLSIKIRELIAAGEIGTVFRTIADLSINANSEQGQALKFADSHRMVNPDLAGGATLDLGVYPLTWVFQTLYHLQPEEDKEAPTVVASSNKYTTGADENTAIICSFPRHNSIGIASTTMRADTDPEKDTIPAVRIQGSKGEIQVFFPTYRPLKYKVVKTNGEAQTVDCPIPGDPARKGSGHGMFWEADECARCLRDGKLESATLPWKESIVIMETMEEALRQGGVTYPELITTDVYDPKSPLNTGNQ train_WT_idx000345 train +nad+ OC1OC[C@@H](O)[C@H](O)[C@H]1O MASGNPYTLKWGIMATGGIAETFCKDLLCNPAIRGADDVRHEIVAVASSSSSKRAEEFLQRIDGAFDAKTYGSYPELVADPNVDIVYVATPHSHHFQNTMLALEAGKNVLCEKAFTVTAAQARKLVETAKAKKLFLMEAVWTRYFPLSIKIRELIAAGEIGTVFRTIADLSINANSEQGQALKFADSHRMVNPDLAGGATLDLGVYPLTWVFQTLYHLQPEEDKEAPTVVASSNKYTTGADENTAIICSFPRHNSIGIASTTMRADTDPEKDTIPAVRIQGSKGEIQVFFPTYRPLKYKVVKTNGEAQTVDCPIPGDPARKGSGHGMFWEADECARCLRDGKLESATLPWKESIVIMETMEEALRQGGVTYPELITTDVYDPKSPLNTGNQ train_WT_idx000346 train +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MASGNPYTLKWGIMATGGIAETFCKDLLCNPAIRGADDVRHEIVAVASSSSSKRAEEFLQRIDGAFDAKTYGSYPELVADPNVDIVYVATPHSHHFQNTMLALEAGKNVLCEKAFTVTAAQARKLVETAKAKKLFLMEAVWTRYFPLSIKIRELIAAGEIGTVFRTIADLSINANSEQGQALKFADSHRMVNPDLAGGATLDLGVYPLTWVFQTLYHLQPEEDKEAPTVVASSNKYTTGADENTAIICSFPRHNSIGIASTTMRADTDPEKDTIPAVRIQGSKGEIQVFFPTYRPLKYKVVKTNGEAQTVDCPIPGDPARKGSGHGMFWEADECARCLRDGKLESATLPWKESIVIMETMEEALRQGGVTYPELITTDVYDPKSPLNTGNQ train_WT_idx000347 train +nad+ OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MASGNPYTLKWGIMATGGIAETFCKDLLCNPAIRGADDVRHEIVAVASSSSSKRAEEFLQRIDGAFDAKTYGSYPELVADPNVDIVYVATPHSHHFQNTMLALEAGKNVLCEKAFTVTAAQARKLVETAKAKKLFLMEAVWTRYFPLSIKIRELIAAGEIGTVFRTIADLSINANSEQGQALKFADSHRMVNPDLAGGATLDLGVYPLTWVFQTLYHLQPEEDKEAPTVVASSNKYTTGADENTAIICSFPRHNSIGIASTTMRADTDPEKDTIPAVRIQGSKGEIQVFFPTYRPLKYKVVKTNGEAQTVDCPIPGDPARKGSGHGMFWEADECARCLRDGKLESATLPWKESIVIMETMEEALRQGGVTYPELITTDVYDPKSPLNTGNQ train_WT_idx000348 train +nad+ OC1OC[C@@H](O)[C@@H](O)[C@H]1O MASGNPYTLKWGIMATGGIAETFCKDLLCNPAIRGADDVRHEIVAVASSSSSKRAEEFLQRIDGAFDAKTYGSYPELVADPNVDIVYVATPHSHHFQNTMLALEAGKNVLCEKAFTVTAAQARKLVETAKAKKLFLMEAVWTRYFPLSIKIRELIAAGEIGTVFRTIADLSINANSEQGQALKFADSHRMVNPDLAGGATLDLGVYPLTWVFQTLYHLQPEEDKEAPTVVASSNKYTTGADENTAIICSFPRHNSIGIASTTMRADTDPEKDTIPAVRIQGSKGEIQVFFPTYRPLKYKVVKTNGEAQTVDCPIPGDPARKGSGHGMFWEADECARCLRDGKLESATLPWKESIVIMETMEEALRQGGVTYPELITTDVYDPKSPLNTGNQ train_WT_idx000349 train +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSSGIHVALVTGGNKGIGLAIVRDLCRLFSGDVVLTARDVTRGQAAVQQLQAEGLSPRFHQLDIDDLQSIRALRDFLRKEYGGLDVLVNNAGIAFKVADPTPFHIQAEVTMKTNFFGTRDVCTELLPLIKPQGRVVNVSSIMSVRALKSCSPELQQKFRSETITEEELVGLMNKFVEDTKKGVHQKEGWPSSAYGVTKIGVTVLSRIHARKLSEQRKGDKILLNACCPGWVRTDMAGPKATKSPEEGAETPVYLALLPPDAEGPHGQFVSEKRVEQW train_WT_idx000354 train +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSSCSRVALVTGANRGIGLAIARELCRQFSGDVVLTARDVARGQAAVQQLQAEGLSPRFHQLDIDDLQSIRALRDFLRKEYGGLNVLVNNAAVAFKSDDPMPFDIKAEMTLKTNFFATRNMCNELLPIMKPHGRVVNISSLQCLRAFENCSEDLQERFHSETLTEGDLVDLMKKFVEDTKNEVHEREGWPNSPYGVSKLGVTVLSRILARRLDEKRKADRILVNACCPGPVKTDMDGKDSIRTVEEGAETPVYLALLPPDATEPQGQLVHDKVVQNW train_WT_idx000355 train +1-pentanol CCCCCC(=O)/C=C/C=O MSSCSRVALVTGANRGIGLAIARELCRQFSGDVVLTARDVARGQAAVQQLQAEGLSPRFHQLDIDDLQSIRALRDFLRKEYGGLNVLVNNAAVAFKSDDPMPFDIKAEMTLKTNFFATRNMCNELLPIMKPHGRVVNISSLQCLRAFENCSEDLQERFHSETLTEGDLVDLMKKFVEDTKNEVHEREGWPNSPYGVSKLGVTVLSRILARRLDEKRKADRILVNACCPGPVKTDMDGKDSIRTVEEGAETPVYLALLPPDATEPQGQLVHDKVVQNW train_WT_idx000357 train +1-hexanol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKLNFTGLRALVTGAGRGIGRGTAKALHASGAKVVAVSLINEDLVSLAKECPGIEPVCVDLGDWEATEKALGRIGPVDLLVNNAAVALVQPFIQSTKEVFDRSFNVNVRSVLQVSQMVAKGMINRGVAGSIVNISSMVAYVTFPGLATYSSTKGAITMLTKAMAMELGPYKIRVNSVNPTVVLTDMGKKVSADPEFAKKLKERHPLRKFAEVEDVVNSILFLLSDSSASTSGSGILVDAGYLAS train_WT_idx000358 train +1-hexanol CC1=CC(=O)c2ccccc2C1=O MSSGIHVALVTGGNKGIGLAIVRDLCRLFSGDVVLTARDVTRGQAAVQQLQAEGLSPRFHQLDIDDLQSIRALRDFLRKEYGGLDVLVNNAGIAFKVADPTPFHIQAEVTMKTNFFGTRDVCTELLPLIKPQGRVVNVSSIMSVRALKSCSPELQQKFRSETITEEELVGLMNKFVEDTKKGVHQKEGWPSSAYGVTKIGVTVLSRIHARKLSEQRKGDKILLNACCPGWVRTDMAGPKATKSPEEGAETPVYLALLPPDAEGPHGQFVSEKRVEQW train_WT_idx000359 train +1-hexanol O=CC(=O)c1ccccc1 MSSGIHVALVTGGNKGIGLAIVRDLCRLFSGDVVLTARDVTRGQAAVQQLQAEGLSPRFHQLDIDDLQSIRALRDFLRKEYGGLDVLVNNAGIAFKVADPTPFHIQAEVTMKTNFFGTRDVCTELLPLIKPQGRVVNVSSIMSVRALKSCSPELQQKFRSETITEEELVGLMNKFVEDTKKGVHQKEGWPSSAYGVTKIGVTVLSRIHARKLSEQRKGDKILLNACCPGWVRTDMAGPKATKSPEEGAETPVYLALLPPDAEGPHGQFVSEKRVEQW train_WT_idx000360 train +cyclohexanol O=C(c1ccccc1)c1ccncc1 MSSGIHVALVTGGNKGIGLAIVRDLCRLFSGDVVLTARDVTRGQAAVQQLQAEGLSPRFHQLDIDDLQSIRALRDFLRKEYGGLDVLVNNAGIAFKVADPTPFHIQAEVTMKTNFFGTRDVCTELLPLIKPQGRVVNVSSIMSVRALKSCSPELQQKFRSETITEEELVGLMNKFVEDTKKGVHQKEGWPSSAYGVTKIGVTVLSRIHARKLSEQRKGDKILLNACCPGWVRTDMAGPKATKSPEEGAETPVYLALLPPDAEGPHGQFVSEKRVEQW train_WT_idx000361 train +cyclohexanol O=Cc1ccccc1[N+](=O)[O-] MSSGIHVALVTGGNKGIGLAIVRDLCRLFSGDVVLTARDVTRGQAAVQQLQAEGLSPRFHQLDIDDLQSIRALRDFLRKEYGGLDVLVNNAGIAFKVADPTPFHIQAEVTMKTNFFGTRDVCTELLPLIKPQGRVVNVSSIMSVRALKSCSPELQQKFRSETITEEELVGLMNKFVEDTKKGVHQKEGWPSSAYGVTKIGVTVLSRIHARKLSEQRKGDKILLNACCPGWVRTDMAGPKATKSPEEGAETPVYLALLPPDAEGPHGQFVSEKRVEQW train_WT_idx000362 train +cyclohexanol O=Cc1ccc([N+](=O)[O-])cc1 MSSGIHVALVTGGNKGIGLAIVRDLCRLFSGDVVLTARDVTRGQAAVQQLQAEGLSPRFHQLDIDDLQSIRALRDFLRKEYGGLDVLVNNAGIAFKVADPTPFHIQAEVTMKTNFFGTRDVCTELLPLIKPQGRVVNVSSIMSVRALKSCSPELQQKFRSETITEEELVGLMNKFVEDTKKGVHQKEGWPSSAYGVTKIGVTVLSRIHARKLSEQRKGDKILLNACCPGWVRTDMAGPKATKSPEEGAETPVYLALLPPDAEGPHGQFVSEKRVEQW train_WT_idx000363 train +cyclohexanol CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O MSSGIHVALVTGGNKGIGLAIVRDLCRLFSGDVVLTARDVTRGQAAVQQLQAEGLSPRFHQLDIDDLQSIRALRDFLRKEYGGLDVLVNNAGIAFKVADPTPFHIQAEVTMKTNFFGTRDVCTELLPLIKPQGRVVNVSSIMSVRALKSCSPELQQKFRSETITEEELVGLMNKFVEDTKKGVHQKEGWPSSAYGVTKIGVTVLSRIHARKLSEQRKGDKILLNACCPGWVRTDMAGPKATKSPEEGAETPVYLALLPPDAEGPHGQFVSEKRVEQW train_WT_idx000364 train +cyclohexanol CC1=CC(=O)c2ccccc2C1=O MSSCSRVALVTGANRGIGLAIARELCRQFSGDVVLTARDVARGQAAVQQLQAEGLSPRFHQLDIDDLQSIRALRDFLRKEYGGLNVLVNNAAVAFKSDDPMPFDIKAEMTLKTNFFATRNMCNELLPIMKPHGRVVNISSLQCLRAFENCSEDLQERFHSETLTEGDLVDLMKKFVEDTKNEVHEREGWPNSPYGVSKLGVTVLSRILARRLDEKRKADRILVNACCPGPVKTDMDGKDSIRTVEEGAETPVYLALLPPDATEPQGQLVHDKVVQNW train_WT_idx000365 train +cyclohexanol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MKLNFSGLRALVTGAGKGIGRDTVKALHASGAKVVAVTRTNSDLVSLAKECPGIEPVCVDLGDWDATEKALGGIGPVDLLVNNAALVIMQPFLEVTKEAFDRSFSVNLRSVFQVSQMVARDMINRGVPGSIVNVSSMVAHVTFPNLITYSSTKGAMTMLTKAMAMELGPHKIRVNSVNPTVVLTDMGKKVSADPEFARKLKERHPLRKFAEVEDVVNSILFLLSDRSASTSGGGILVDAGYLAS train_WT_idx000366 train +methanol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKLNFSGLRALVTGAGKGIGRDTVKALHASGAKVVAVTRTNSDLVSLAKECPGIEPVCVDLGDWDATEKALGGIGPVDLLVNNAALVIMQPFLEVTKEAFDRSFSVNLRSVFQVSQMVARDMINRGVPGSIVNVSSMVAHVTFPNLITYSSTKGAMTMLTKAMAMELGPHKIRVNSVNPTVVLTDMGKKVSADPEFARKLKERHPLRKFAEVEDVVNSILFLLSDRSASTSGGGILVDAGYLAS train_WT_idx000367 train +methanol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKLNFSGLRALVTGAGKGIGRDTVKALHASGAKVVAVTRTNSDLVSLAKECPGIEPVCVDLGDWDATEKALGGIGPVDLLVNNAALVIMQPFLEVTKEAFDRSFSVNLRSVFQVSQMVARDMINRGVPGSIVNVSSMVAHVTFPNLITYSSTKGAMTMLTKAMAMELGPHKIRVNSVNPTVVLTDMGKKVSADPEFARKLKERHPLRKFAEVEDVVNSILFLLSDRSASTSGGGILVDAGYLAS train_WT_idx000368 train +methanol Cc1cc(O)c2ccccc2c1O MSSGIHVALVTGGNKGIGLAIVRDLCRLFSGDVVLTARDVTRGQAAVQQLQAEGLSPRFHQLDIDDLQSIRALRDFLRKEYGGLDVLVNNAGIAFKVADPTPFHIQAEVTMKTNFFGTRDVCTELLPLIKPQGRVVNVSSIMSVRALKSCSPELQQKFRSETITEEELVGLMNKFVEDTKKGVHQKEGWPSSAYGVTKIGVTVLSRIHARKLSEQRKGDKILLNACCPGWVRTDMAGPKATKSPEEGAETPVYLALLPPDAEGPHGQFVSEKRVEQW train_WT_idx000369 train +methanol COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 MSSGIHVALVTGGNKGIGLAIVRDLCRLFSGDVVLTARDVTRGQAAVQQLQAEGLSPRFHQLDIDDLQSIRALRDFLRKEYGGLDVLVNNAGIAFKVADPTPFHIQAEVTMKTNFFGTRDVCTELLPLIKPQGRVVNVSSIMSVRALKSCSPELQQKFRSETITEEELVGLMNKFVEDTKKGVHQKEGWPSSAYGVTKIGVTVLSRIHARKLSEQRKGDKILLNACCPGWVRTDMAGPKATKSPEEGAETPVYLALLPPDAEGPHGQFVSEKRVEQW train_WT_idx000370 train +methanol O=C(c1ccccc1)c1ccncc1 MSSCSRVALVTGANRGIGLAIARELCRQFSGDVVLTARDVARGQAAVQQLQAEGLSPRFHQLDIDDLQSIRALRDFLRKEYGGLNVLVNNAAVAFKSDDPMPFDIKAEMTLKTNFFATRNMCNELLPIMKPHGRVVNISSLQCLRAFENCSEDLQERFHSETLTEGDLVDLMKKFVEDTKNEVHEREGWPNSPYGVSKLGVTVLSRILARRLDEKRKADRILVNACCPGPVKTDMDGKDSIRTVEEGAETPVYLALLPPDATEPQGQLVHDKVVQNW train_WT_idx000371 train +methanol COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 MSSGIHVALVTGGNKGIGLAIVRDLCRLFSGDVVLTARDVTRGQAAVQQLQAEGLSPRFHQLDIDDLQSIRALRDFLRKEYGGLDVLVNNAGIAFKVADPTPFHIQAEVTMKTNFFGTRDVCTELLPLIKPQGRVVNVSSIMSVRALKSCSPELQQKFRSETITEEELVGLMNKFVEDTKKGVHQKEGWPSSAYGVTKIGVTVLSRIHARKLSEQRKGDKILLNACCPGWVRTDMAGPKATKSPEEGAETPVYLALLPPDAEGPHGQFVSEKRVEQW train_WT_idx000372 train +methanol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MPSNCRRFEGKVAIVTAATKGIGLAIAERLLDEGASVVIGSRNQKNVDEAIEYLKNKGLTKVAGIAGHIASTDDQKKLVDFTLQKFGKINILVNNHGINPAFGHILEVSDQVWDKLFEVNVKAGFQMTKLVHPHIAKEGGGAIIFNASYSAYKSPPGIAAYGVTKTTLVGLTRALAMGLAKDNIRVNGIAPGVIKTKMSQVLWDGGEDAEKELTDIQEIALGRLGVPDDCAGTVAYLASDDSSYITGEMIIIAGGVQARL train_WT_idx000373 train +methanol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MDPKSQRVKFNDGHFIPVLGFGTYAPEEVPKSEALEATKFAIEVGFRHVDSAHLYQNEEQVGQAIRSKIADGTVKREDIFYTSKLWCNSLQPELVRPALEKSLQNLQLDYVDLYIIHSPVSLKPGNKFVPKDESGKLIFDSVDLCHTWEALEKCKDAGLTKSIGVSNFNHKQLEKILNKPGLKYKPVCNQVECHPYLNQSKLLEFCKSHDIVLVAYAALGAQLLSEWVNSNNPVLLEDPVLCAIAKKHKQTPALVALRYQVQRGVVVLAKSFNKKRIKENMQVFDFELTPEDMKAIDGLNRNTRYYDFQQGIGHPEYPFSEEY train_WT_idx000374 train +methanol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MDSKHQCVKLNDGHFMPVLGFGTYAPPEVPRSKALEVTKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSTFHRPELVRPALENSLKKAQLDYVDLYLIHSPMSLKPGEELSPTDENGKVIFDIVDLCTTWEAMEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNRSKLLDFCKSKDIVLVAYSALGSQRDKRWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTAEDMKAIDGLDRNLHYFNSDSFASHPNYPYSDEY train_WT_idx000376 train +methanol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MALTQSLKLSNGVMMPVLGFGMWKLQDGNEAETATMWAIKSGYRHIDTAAIYKNEESAGRAIASCGVPREELFVTTKLWNSDQGYESTLSAFEKSIKKLGLEYVDLYLIHWPGKDKFIDTWKAFEKLYADKKVRAIGVSNFHEHHIEELLKHCKVAPMVNQIELHPLLNQKALCEYCKSKNIAVTAWSPLGQGHLVEDARLKAIGGKYGKTAAQVMLRWEIQAGVITIPKSGNEARIKENGNIFDFELTAEDIQVIDGMNAGHRYGPDPEVFMNDF train_WT_idx000377 train +methanol Nc1c(O)nc(O)nc1N[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O MQDEYYMARALKLAQRGRFTTHPNPNVGCVIVKDGEIVGEGYHQRAGEPHAEVHALRMAGEKAKGATAYVTLEPCSHHGRTPPCCDALIAAGVARVVASMQDPNPQVAGRGLYRLQQAGIDVSHGLMMSEAEQLNKGFLKRMRTGFPYIQLKLGASLDGRTAMASGESQWITSPQARRDVQLLRAQSHAILTSSATVLADDPALTVRWSELDEQTQALYPQQNLRQPIRIVIDSQNRVTPVHRIVQQPGETWFARTQEDSREWPETVRTLLIPEHKGHLDLVVLMMQLGKQQINSIWVEAGPTLAGALLQAGLVDELIVYIAPKLLGSDARGLCTLPGLEKLADAPQFKFKEIRHVGPDVCLHLVGA train_WT_idx000378 train +methanol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MQDEYYMARALKLAQRGRFTTHPNPNVGCVIVKDGEIVGEGYHQRAGEPHAEVHALRMAGEKAKGATAYVTLEPCSHHGRTPPCCDALIAAGVARVVASMQDPNPQVAGRGLYRLQQAGIDVSHGLMMSEAEQLNKGFLKRMRTGFPYIQLKLGASLDGRTAMASGESQWITSPQARRDVQLLRAQSHAILTSSATVLADDPALTVRWSELDEQTQALYPQQNLRQPIRIVIDSQNRVTPVHRIVQQPGETWFARTQEDSREWPETVRTLLIPEHKGHLDLVVLMMQLGKQQINSIWVEAGPTLAGALLQAGLVDELIVYIAPKLLGSDARGLCTLPGLEKLADAPQFKFKEIRHVGPDVCLHLVGA train_WT_idx000379 train +methanol COc1cc(/C=C/C=O)ccc1O MGSLAAEKTVTGWAARDASGHLTPYNYTLRKTGPEDVVVKVLYCGICHTDIHQAKNHLGASKYPMVPGHEVVGEVVEVGPEVTKYSAGDVVGVGVIVGCCRECHPCKANVEQYCNKRIWSYNDVYTDGRPTQGGFASAMVVDQKFVVKIPAGLAPEQAAPLLCAGLTVYSPLKHFGLMSPGLRGGVLGLGGVGHMGVKVAKSMGHHVTVISSSARKRGEAMDDLGADAYLVSSDAAAMAAAGDSLDYIIDTVPVHHPLEPYLALLKLDGKLILMGVINQPLSFISPMVMLGRKAITGSFIGSMAETEEVLNFCVDKGLTSQIEVVKMDYVNQALERLERNDVRYRFVVDVAGSNIDDADAPPA train_WT_idx000380 train +methanol COc1cc(/C=C/C=O)cc(OC)c1O MGSLAAEKTVTGWAARDASGHLTPYNYTLRKTGPEDVVVKVLYCGICHTDIHQAKNHLGASKYPMVPGHEVVGEVVEVGPEVTKYSAGDVVGVGVIVGCCRECHPCKANVEQYCNKRIWSYNDVYTDGRPTQGGFASAMVVDQKFVVKIPAGLAPEQAAPLLCAGLTVYSPLKHFGLMSPGLRGGVLGLGGVGHMGVKVAKSMGHHVTVISSSARKRGEAMDDLGADAYLVSSDAAAMAAAGDSLDYIIDTVPVHHPLEPYLALLKLDGKLILMGVINQPLSFISPMVMLGRKAITGSFIGSMAETEEVLNFCVDKGLTSQIEVVKMDYVNQALERLERNDVRYRFVVDVAGSNIDDADAPPA train_WT_idx000381 train +methanol COc1cc(/C=C/CO)cc(OC)c1O MSKSPEEEHPVKAFGWAARDQSGHLSPFNFSRRATGEEDVRFKVLYCGVCHSDLHSIKNDWGFSMYPLVPGHEIVGEVTEVGSKVKKVNVGDKVGVGCLVGACHSCESCANDLENYCPKMILTYASIYHDGTITYGGYSDHMVANERYIIRFPDNMPLDGGAPLLCAGITVYSPLKYFGLDEPGKHIGIVGLGGLGHVAVKFAKAFGSKVTVISTSPSKKEEALKNFGADSFLVSRDQEQMQAAAGTLDGIIDTVSAVHPLLPLFGLLKSHGKLILVGAPEKPLELPAFSLIAGRKIVAGSGIGGMKETQEMIDFAAKHNITADIEVISTDYLNTAMERLAKNDVRYRFVIDVGNTLAATKP train_WT_idx000382 train +methanol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MGSVEAGEKKALGWAARDPSGVLSPYSYTLRSTGADDVYIKVICCGICHTDIHQIKNDLGMSNYPMVPGHEVVGEVLEVGSDVSKFTVGDVVGVGVVVGCCGSCKPCSSELEQYCNKRIWSYNDVYTDGKPTQGGFADTMIVNQKFVVKIPEGMAVEQAAPLLCAGVTVYSPLSHFGLMASGLKGGILGLGGVGHMGVKIAKAMGHHVTVISSSDKKKEEAIEHLGADDYVVSSDPAEMQRLADSLDYIIDTVPVFHPLDPYLACLKLDGKLILMGVINTPLQFVTPLVILGRKVISGSFIGSIKETEEVLAFCKEKGLTSTIETVKIDELNIAFERLRKNDVRYRFVVDVAGSNLVEEAATTTN train_WT_idx000383 train +methanol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MGIMEAERKTTGWAARDPSGILSPYTYTLRETGPEDVNIRIICCGICHTDLHQTKNDLGMSNYPMVPGHEVVGEVVEVGSDVSKFTVGDIVGVGCLVGCCGGCSPCERDLEQYCPKKIWSYNDVYINGQPTQGGFAKATVVHQKFVVKIPEGMAVEQAAPLLCAGVTVYSPLSHFGLKQPGLRGGILGLGGVGHMGVKIAKAMGHHVTVISSSNKKREEALQDLGADDYVIGSDQAKMSELADSLDYVIDTVPVHHALEPYLSLLKLDGKLILMGVINNPLQFLTPLLMLGRKVITGSFIGSMKETEEMLEFCKEKGLSSIIEVVKMDYVNTAFERLEKNDVRYRFVVDVEGSNLDA train_WT_idx000384 train +glycol COc1cc(/C=C/C=O)cc(O)c1O MGIMEAERKTTGWAARDPSGILSPYTYTLRETGPEDVNIRIICCGICHTDLHQTKNDLGMSNYPMVPGHEVVGEVVEVGSDVSKFTVGDIVGVGCLVGCCGGCSPCERDLEQYCPKKIWSYNDVYINGQPTQGGFAKATVVHQKFVVKIPEGMAVEQAAPLLCAGVTVYSPLSHFGLKQPGLRGGILGLGGVGHMGVKIAKAMGHHVTVISSSNKKREEALQDLGADDYVIGSDQAKMSELADSLDYVIDTVPVHHALEPYLSLLKLDGKLILMGVINNPLQFLTPLLMLGRKVITGSFIGSMKETEEMLEFCKEKGLSSIIEVVKMDYVNTAFERLEKNDVRYRFVVDVEGSNLDA train_WT_idx000385 train +glycol O=C/C=C/c1ccc(O)cc1 MVDQNKAFGWAANDESGVLSPFHFSRRENGENDVTVKILFCGVCHSDLHTIKNHWGFSRYPIIPGHEIVGIATKVGKNVTKFKEGDRVGVGVIIGSCQSCESCNQDLENYCPKVVFTYNSRSSDGTSRNQGGYSDVIVVDHRFVLSIPDGLPSDSGAPLLCAGITVYSPMKYYGMTKESGKRLGVNGLGGLGHIAVKIGKAFGLRVTVISRSSEKEREAIDRLGADSFLVTTDSQKMKEAVGTMDFIIDTVSAEHALLPLFSLLKVNGKLVALGLPEKPLDLPIFSLVLGRKMVGGSQIGGMKETQEMLEFCAKHKIVSDIELIKMSDINSAMDRLAKSDVRYRFVIDVANSLLPESSAEILTEQVDHGVSITSRF train_WT_idx000386 train +glycol O=C/C=C/c1ccc(O)c(O)c1 MVDQNKAFGWAANDESGVLSPFHFSRRENGENDVTVKILFCGVCHSDLHTIKNHWGFSRYPIIPGHEIVGIATKVGKNVTKFKEGDRVGVGVIIGSCQSCESCNQDLENYCPKVVFTYNSRSSDGTSRNQGGYSDVIVVDHRFVLSIPDGLPSDSGAPLLCAGITVYSPMKYYGMTKESGKRLGVNGLGGLGHIAVKIGKAFGLRVTVISRSSEKEREAIDRLGADSFLVTTDSQKMKEAVGTMDFIIDTVSAEHALLPLFSLLKVNGKLVALGLPEKPLDLPIFSLVLGRKMVGGSQIGGMKETQEMLEFCAKHKIVSDIELIKMSDINSAMDRLAKSDVRYRFVIDVANSLLPESSAEILTEQVDHGVSITSRF train_WT_idx000387 train +glycol COc1cc(/C=C/C=O)ccc1O MVDQNKAFGWAANDESGVLSPFHFSRRENGENDVTVKILFCGVCHSDLHTIKNHWGFSRYPIIPGHEIVGIATKVGKNVTKFKEGDRVGVGVIIGSCQSCESCNQDLENYCPKVVFTYNSRSSDGTSRNQGGYSDVIVVDHRFVLSIPDGLPSDSGAPLLCAGITVYSPMKYYGMTKESGKRLGVNGLGGLGHIAVKIGKAFGLRVTVISRSSEKEREAIDRLGADSFLVTTDSQKMKEAVGTMDFIIDTVSAEHALLPLFSLLKVNGKLVALGLPEKPLDLPIFSLVLGRKMVGGSQIGGMKETQEMLEFCAKHKIVSDIELIKMSDINSAMDRLAKSDVRYRFVIDVANSLLPESSAEILTEQVDHGVSITSRF train_WT_idx000388 train +glycol O=C/C=C/c1ccc(O)c(O)c1 MVDQNRAFGWAANDESGVLSPFHFSRRENGENDVTVKILFCGVCHSDLHTIKNHWGFSRYPIIPGHEIVGIATKVGKNVTKFKEGDRVGVGVIIGSCQSCESCNQDLENYCPKVVFTYNSRSSDGTRNQGGYSDVIVVDHRFVLSIPDGLPSDSGAPLLCAGITVYSPMKYYGMTKESGKRLGVNGLGGLGHIAVKIGKAFGLRVTVISRSSEKEREAIDRLGADSFLVTTDSQKMKEAVGTMDFIIDTVSAEHALLPLFSLLKVSGKLVALGLLEKPLDLPIFPLVLGRKMVGGSQIGGMKETQEMLEFCAKHKIVSDIELIKMSDINSAMDRLVKSDVRYRFVIDVANSLLPESSAEILTEHVDHGVSITSRF train_WT_idx000389 train +glycol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MVDQNRAFGWAANDESGVLSPFHFSRRENGENDVTVKILFCGVCHSDLHTIKNHWGFSRYPIIPGHEIVGIATKVGKNVTKFKEGDRVGVGVIIGSCQSCESCNQDLENYCPKVVFTYNSRSSDGTRNQGGYSDVIVVDHRFVLSIPDGLPSDSGAPLLCAGITVYSPMKYYGMTKESGKRLGVNGLGGLGHIAVKIGKAFGLRVTVISRSSEKEREAIDRLGADSFLVTTDSQKMKEAVGTMDFIIDTVSAEHALLPLFSLLKVSGKLVALGLLEKPLDLPIFPLVLGRKMVGGSQIGGMKETQEMLEFCAKHKIVSDIELIKMSDINSAMDRLVKSDVRYRFVIDVANSLLPESSAEILTEHVDHGVSITSRF train_WT_idx000390 train +glycol O=C/C=C/c1ccc(O)c(O)c1 MGKVLEKEAFGLAAKDESGILSPFSFSRRATGEKDVRFKVLFCGICHTDLSMAKNEWGLTTYPLVPGHEIVGVVTEVGAKVKKFNAGDKVGVGYMAGSCRSCDSCNDGDENYCPKMILTSGAKNFDDTMTHGGYSDHMVCAEDFIIRIPDNLPLDGAAPLLCAGVTVYSPMKYHGLDKPGMHIGVVGLGGLGHVAVKFAKAMGTKVTVISTSERKRDEAVTRLGADAFLVSRDPKQMKDAMGTMDGIIDTVSATHPLLPLLGLLKNKGKLVMVGAPAEPLELPVFPLIFGRKMVVGSMVGGIKETQEMVDLAGKHNITADIELISADYVNTAMERLAKADVKYRFVIDVANTMKPTP train_WT_idx000392 train +glycol COc1cc(/C=C/C=O)ccc1O MGKVLEKEAFGLAAKDESGILSPFSFSRRATGEKDVRFKVLFCGICHTDLSMAKNEWGLTTYPLVPGHEIVGVVTEVGAKVKKFNAGDKVGVGYMAGSCRSCDSCNDGDENYCPKMILTSGAKNFDDTMTHGGYSDHMVCAEDFIIRIPDNLPLDGAAPLLCAGVTVYSPMKYHGLDKPGMHIGVVGLGGLGHVAVKFAKAMGTKVTVISTSERKRDEAVTRLGADAFLVSRDPKQMKDAMGTMDGIIDTVSATHPLLPLLGLLKNKGKLVMVGAPAEPLELPVFPLIFGRKMVVGSMVGGIKETQEMVDLAGKHNITADIELISADYVNTAMERLAKADVKYRFVIDVANTMKPTP train_WT_idx000393 train +glycol O=Cc1ccncc1 MAASCVLLHTGQKMPLIGLGTWKSEPGQVKAAIKYALTVGYRHIDCAAIYGNELEIGEALQETVGPGKAVPREELFVTSKLWNTKHHPEDVEPALRKTLADLQLEYLDLYLMHWPYAFERGDNPFPKNADGTIRYDATHYKDTWKALEALVAKGLVRALGLSNFSSRQIDDVLSVASVRPAVLQVECHPYLAQNELIAHCQARGLEVTAYSPLGSSDRAWRDPNEPVLLEEPVVQALAEKYNRSPAQILLRWQVQRKVICIPKSVTPSRILQNIQVFDFTFSPEEMKQLDALNKNLRFIVPMLTVDGKRVPRDAGHPLYPFNDPY train_WT_idx000395 train +glycol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAASCVLLHTGQKMPLIGLGTWKSEPGQVKAAIKYALTVGYRHIDCAAIYGNELEIGEALQETVGPGKAVPREELFVTSKLWNTKHHPEDVEPALRKTLADLQLEYLDLYLMHWPYAFERGDNPFPKNADGTIRYDATHYKDTWKALEALVAKGLVRALGLSNFSSRQIDDVLSVASVRPAVLQVECHPYLAQNELIAHCQARGLEVTAYSPLGSSDRAWRDPNEPVLLEEPVVQALAEKYNRSPAQILLRWQVQRKVICIPKSVTPSRILQNIQVFDFTFSPEEMKQLDALNKNLRFIVPMLTVDGKRVPRDAGHPLYPFNDPY train_WT_idx000396 train +glycol O=Cc1ccc(C(=O)O)cc1 MAASCVLLHTGQKMPLIGLGTWKSEPGQVKAAIKYALTVGYRHIDCAAIYGNELEIGEALQETVGPGKAVPREELFVTSKLWNTKHHPEDVEPALRKTLADLQLEYLDLYLMHWPYAFERGDNPFPKNADGTIRYDATHYKDTWKALEALVAKGLVRALGLSNFSSRQIDDVLSVASVRPAVLQVECHPYLAQNELIAHCQARGLEVTAYSPLGSSDRAWRDPNEPVLLEEPVVQALAEKYNRSPAQILLRWQVQRKVICIPKSVTPSRILQNIQVFDFTFSPEEMKQLDALNKNLRFIVPMLTVDGKRVPRDAGHPLYPFNDPY train_WT_idx000397 train +glycol O=C[C@H](O)CO MAASCVLLHTGQKMPLIGLGTWKSEPGQVKAAIKYALTVGYRHIDCAAIYGNELEIGEALQETVGPGKAVPREELFVTSKLWNTKHHPEDVEPALRKTLADLQLEYLDLYLMHWPYAFERGDNPFPKNADGTIRYDATHYKDTWKALEALVAKGLVRALGLSNFSSRQIDDVLSVASVRPAVLQVECHPYLAQNELIAHCQARGLEVTAYSPLGSSDRAWRDPNEPVLLEEPVVQALAEKYNRSPAQILLRWQVQRKVICIPKSVTPSRILQNIQVFDFTFSPEEMKQLDALNKNLRFIVPMLTVDGKRVPRDAGHPLYPFNDPY train_WT_idx000398 train +glycol O=C(O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MAASCVLLHTGQKMPLIGLGTWKSEPGQVKAAIKYALTVGYRHIDCAAIYGNELEIGEALQETVGPGKAVPREELFVTSKLWNTKHHPEDVEPALRKTLADLQLEYLDLYLMHWPYAFERGDNPFPKNADGTIRYDATHYKDTWKALEALVAKGLVRALGLSNFSSRQIDDVLSVASVRPAVLQVECHPYLAQNELIAHCQARGLEVTAYSPLGSSDRAWRDPNEPVLLEEPVVQALAEKYNRSPAQILLRWQVQRKVICIPKSVTPSRILQNIQVFDFTFSPEEMKQLDALNKNLRFIVPMLTVDGKRVPRDAGHPLYPFNDPY train_WT_idx000399 train +glycol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAASCVLLHTGQKMPLIGLGTWKSEPGQVKAAIKYALTVGYRHIDCAAIYGNELEIGEALQETVGPGKAVPREELFVTSKLWNTKHHPEDVEPALRKTLADLQLEYLDLYLMHWPYAFERGDNPFPKNADGTIRYDATHYKDTWKALEALVAKGLVRALGLSNFSSRQIDDVLSVASVRPAVLQVECHPYLAQNELIAHCQARGLEVTAYSPLGSSDRAWRDPNEPVLLEEPVVQALAEKYNRSPAQILLRWQVQRKVICIPKSVTPSRILQNIQVFDFTFSPEEMKQLDALNKNLRFIVPMLTVDGKRVPRDAGHPLYPFNDPY train_WT_idx000400 train +glycol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAASCVLLHTGQKMPLIGLGTWKSEPGQVKAAVKYALSVGYRHIDCAAIYGNEPEIGEALKEDVGPGKAVPREELFVTSKLWNTKHHPEDVEPALRKTLADLQLEYLDLYLMHWPYAFERGDNPFPKNADGTICYDSTHYKETWKALEALVAKGLVQALGLSNFNSRQIDDILSVASVRPAVLQVECHPYLAQNELIAHCQARGLEVTAYSPLGSSDRAWRDPDEPVLLEEPVVLALAEKYGRSPAQILLRWQVQRKVICIPKSITPSRILQNIKVFDFTFSPEEMKQLNALNKNWRYIVPMLTVDGKRVPRDAGHPLYPFNDPY train_WT_idx000402 train +glycol O=C(CO)CO MAASCVLLHTGQKMPLIGLGTWKSEPGQVKAAVKYALSVGYRHIDCAAIYGNEPEIGEALKEDVGPGKAVPREELFVTSKLWNTKHHPEDVEPALRKTLADLQLEYLDLYLMHWPYAFERGDNPFPKNADGTICYDSTHYKETWKALEALVAKGLVQALGLSNFNSRQIDDILSVASVRPAVLQVECHPYLAQNELIAHCQARGLEVTAYSPLGSSDRAWRDPDEPVLLEEPVVLALAEKYGRSPAQILLRWQVQRKVICIPKSITPSRILQNIKVFDFTFSPEEMKQLNALNKNWRYIVPMLTVDGKRVPRDAGHPLYPFNDPY train_WT_idx000403 train +16-hydroxyhexadecanoic acid O=CC(O)COP(=O)(O)O MAASCVLLHTGQKMPLIGLGTWKSEPGQVKAAVKYALSVGYRHIDCAAIYGNEPEIGEALKEDVGPGKAVPREELFVTSKLWNTKHHPEDVEPALRKTLADLQLEYLDLYLMHWPYAFERGDNPFPKNADGTICYDSTHYKETWKALEALVAKGLVQALGLSNFNSRQIDDILSVASVRPAVLQVECHPYLAQNELIAHCQARGLEVTAYSPLGSSDRAWRDPDEPVLLEEPVVLALAEKYGRSPAQILLRWQVQRKVICIPKSITPSRILQNIKVFDFTFSPEEMKQLNALNKNWRYIVPMLTVDGKRVPRDAGHPLYPFNDPY train_WT_idx000405 train +16-hydroxyhexadecanoic acid O=Cc1ccc([N+](=O)[O-])cc1 MAASCVLLHTGQKMPLIGLGTWKSEPGQVKAAVKYALSVGYRHIDCAAIYGNEPEIGEALKEDVGPGKAVPREELFVTSKLWNTKHHPEDVEPALRKTLADLQLEYLDLYLMHWPYAFERGDNPFPKNADGTICYDSTHYKETWKALEALVAKGLVQALGLSNFNSRQIDDILSVASVRPAVLQVECHPYLAQNELIAHCQARGLEVTAYSPLGSSDRAWRDPDEPVLLEEPVVLALAEKYGRSPAQILLRWQVQRKVICIPKSITPSRILQNIKVFDFTFSPEEMKQLNALNKNWRYIVPMLTVDGKRVPRDAGHPLYPFNDPY train_WT_idx000406 train +16-hydroxyhexadecanoic acid O=CCCC(=O)O MAASCVLLHTGQKMPLIGLGTWKSEPGQVKAAVKYALSVGYRHIDCAAIYGNEPEIGEALKEDVGPGKAVPREELFVTSKLWNTKHHPEDVEPALRKTLADLQLEYLDLYLMHWPYAFERGDNPFPKNADGTICYDSTHYKETWKALEALVAKGLVQALGLSNFNSRQIDDILSVASVRPAVLQVECHPYLAQNELIAHCQARGLEVTAYSPLGSSDRAWRDPDEPVLLEEPVVLALAEKYGRSPAQILLRWQVQRKVICIPKSITPSRILQNIKVFDFTFSPEEMKQLNALNKNWRYIVPMLTVDGKRVPRDAGHPLYPFNDPY train_WT_idx000407 train +16-hydroxyhexadecanoic acid N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MLSAASRVVSRAAVHCALRSPPPEARALAMSRPPPPRVASVLGTMEMGRRMDAPASAAAVRAFLERGHTELDTAFMYSDGQSETILGGLGLGLGGGDCRVKIATKANPWDGKSLKPDSVRSQLETSLKRLQCPQVDLFYLHAPDHGTPVEETLHACQRLHQEGKFVELGLSNYASWEVAEICTLCKSNGWILPTVYQGMYNATTRQVETELFPCLRHFGLRFYAYNPLAGGLLTGKYKYEDKDGKQPVGRFFGNSWAETYRNRFWKEHHFEAIALVEKALQAAYGASAPSVTSAALRWMYHHSQLQGAHGDAVILGMSSLEQLEQNLAATEEGPLEPAVVDAFNQAWHLVAHECPNYFR train_WT_idx000409 train +16-hydroxyhexadecanoic acid O=Cc1ccc([N+](=O)[O-])cc1 MLSAASRVVSRAAVHCALRSPPPEARALAMSRPPPPRVASVLGTMEMGRRMDAPASAAAVRAFLERGHTELDTAFMYSDGQSETILGGLGLGLGGGDCRVKIATKANPWDGKSLKPDSVRSQLETSLKRLQCPQVDLFYLHAPDHGTPVEETLHACQRLHQEGKFVELGLSNYASWEVAEICTLCKSNGWILPTVYQGMYNATTRQVETELFPCLRHFGLRFYAYNPLAGGLLTGKYKYEDKDGKQPVGRFFGNSWAETYRNRFWKEHHFEAIALVEKALQAAYGASAPSVTSAALRWMYHHSQLQGAHGDAVILGMSSLEQLEQNLAATEEGPLEPAVVDAFNQAWHLVAHECPNYFR train_WT_idx000410 train +16-hydroxyhexadecanoic acid O=Cc1ccccn1 MLSAASRVVSRAAVHCALRSPPPEARALAMSRPPPPRVASVLGTMEMGRRMDAPASAAAVRAFLERGHTELDTAFMYSDGQSETILGGLGLGLGGGDCRVKIATKANPWDGKSLKPDSVRSQLETSLKRLQCPQVDLFYLHAPDHGTPVEETLHACQRLHQEGKFVELGLSNYASWEVAEICTLCKSNGWILPTVYQGMYNATTRQVETELFPCLRHFGLRFYAYNPLAGGLLTGKYKYEDKDGKQPVGRFFGNSWAETYRNRFWKEHHFEAIALVEKALQAAYGASAPSVTSAALRWMYHHSQLQGAHGDAVILGMSSLEQLEQNLAATEEGPLEPAVVDAFNQAWHLVAHECPNYFR train_WT_idx000411 train +16-hydroxyhexadecanoic acid O=Cc1ccc(C(=O)O)cc1 MAASCVLLHTGQKMPLIGLGTWKSEPGQVKAAVKYALSVGYRHIDCAAIYGNEPEIGEALKEDVGPGKAVPREELFVTSKLWNTKHHPEDVEPALRKTLADLQLEYLDLYLMHWPYAFERGDNPFPKNADGTICYDSTHYKETWKALEALVAKGLVQALGLSNFNSRQIDDILSVASVRPAVLQVECHPYLAQNELIAHCQARGLEVTAYSPLGSSDRAWRDPDEPVLLEEPVVLALAEKYGRSPAQILLRWQVQRKVICIPKSITPSRILQNIKVFDFTFSPEEMKQLNALNKNWRYIVPMLTVDGKRVPRDAGHPLYPFNDPY train_WT_idx000412 train +16-hydroxyhexadecanoic acid O=Cc1ccccc1[N+](=O)[O-] MAASCVLLHTGQKMPLIGLGTWKSEPGQVKAAVKYALSVGYRHIDCAAIYGNEPEIGEALKEDVGPGKAVPREELFVTSKLWNTKHHPEDVEPALRKTLADLQLEYLDLYLMHWPYAFERGDNPFPKNADGTICYDSTHYKETWKALEALVAKGLVQALGLSNFNSRQIDDILSVASVRPAVLQVECHPYLAQNELIAHCQARGLEVTAYSPLGSSDRAWRDPDEPVLLEEPVVLALAEKYGRSPAQILLRWQVQRKVICIPKSITPSRILQNIKVFDFTFSPEEMKQLNALNKNWRYIVPMLTVDGKRVPRDAGHPLYPFNDPY train_WT_idx000413 train +16-hydroxyhexadecanoic acid C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC(=O)C2=O MAASCVLLHTGQKMPLIGLGTWKSEPGQVKAAVKYALSVGYRHIDCAAIYGNEPEIGEALKEDVGPGKAVPREELFVTSKLWNTKHHPEDVEPALRKTLADLQLEYLDLYLMHWPYAFERGDNPFPKNADGTICYDSTHYKETWKALEALVAKGLVQALGLSNFNSRQIDDILSVASVRPAVLQVECHPYLAQNELIAHCQARGLEVTAYSPLGSSDRAWRDPDEPVLLEEPVVLALAEKYGRSPAQILLRWQVQRKVICIPKSITPSRILQNIKVFDFTFSPEEMKQLNALNKNWRYIVPMLTVDGKRVPRDAGHPLYPFNDPY train_WT_idx000414 train +16-hydroxyhexadecanoic acid N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MNNFNLHTPTRILFGKGAIAGLREQIPHDARVLITYGGGSVKKTGVLDQVLDALKGMDVLEFGGIEPNPAYETLMNAVKLVREQKVTFLLAVGGGSVLDGTKFIAAAANYPENIDPWHILQTGGKEIKSAIPMGCVLTLPATGSESNAGAVISRKTTGDKQAFHSAHVQPVFAVLDPVYTYTLPPRQVANGVVDAFVHTVEQYVTKPVDAKIQDRFAEGILLTLIEDGPKALKEPENYDVRANVMWAATQALNGLIGAGVPQDWATHMLGHELTAMHGLDHAQTLAIVLPALWNEKRDTKRAKLLQYAERVWNITEGSDDERIDAAIAATRNFFEQLGVPTHLSDYGLDGSSIPALLKKLEEHGMTQLGENHDITLDVSRRIYEAAR train_WT_idx000415 train +16-hydroxyhexadecanoic acid CCCCO MNNFNLHTPTRILFGKGAIAGLREQIPHDARVLITYGGGSVKKTGVLDQVLDALKGMDVLEFGGIEPNPAYETLMNAVKLVREQKVTFLLAVGGGSVLDGTKFIAAAANYPENIDPWHILQTGGKEIKSAIPMGCVLTLPATGSESNAGAVISRKTTGDKQAFHSAHVQPVFAVLDPVYTYTLPPRQVANGVVDAFVHTVEQYVTKPVDAKIQDRFAEGILLTLIEDGPKALKEPENYDVRANVMWAATQALNGLIGAGVPQDWATHMLGHELTAMHGLDHAQTLAIVLPALWNEKRDTKRAKLLQYAERVWNITEGSDDERIDAAIAATRNFFEQLGVPTHLSDYGLDGSSIPALLKKLEEHGMTQLGENHDITLDVSRRIYEAAR train_WT_idx000416 train +16-hydroxyhexadecanoic acid CC(C)CCO MNNFNLHTPTRILFGKGAIAGLREQIPHDARVLITYGGGSVKKTGVLDQVLDALKGMDVLEFGGIEPNPAYETLMNAVKLVREQKVTFLLAVGGGSVLDGTKFIAAAANYPENIDPWHILQTGGKEIKSAIPMGCVLTLPATGSESNAGAVISRKTTGDKQAFHSAHVQPVFAVLDPVYTYTLPPRQVANGVVDAFVHTVEQYVTKPVDAKIQDRFAEGILLTLIEDGPKALKEPENYDVRANVMWAATQALNGLIGAGVPQDWATHMLGHELTAMHGLDHAQTLAIVLPALWNEKRDTKRAKLLQYAERVWNITEGSDDERIDAAIAATRNFFEQLGVPTHLSDYGLDGSSIPALLKKLEEHGMTQLGENHDITLDVSRRIYEAAR train_WT_idx000417 train +16-hydroxyhexadecanoic acid CCCCCCCCO MNNFNLHTPTRILFGKGAIAGLREQIPHDARVLITYGGGSVKKTGVLDQVLDALKGMDVLEFGGIEPNPAYETLMNAVKLVREQKVTFLLAVGGGSVLDGTKFIAAAANYPENIDPWHILQTGGKEIKSAIPMGCVLTLPATGSESNAGAVISRKTTGDKQAFHSAHVQPVFAVLDPVYTYTLPPRQVANGVVDAFVHTVEQYVTKPVDAKIQDRFAEGILLTLIEDGPKALKEPENYDVRANVMWAATQALNGLIGAGVPQDWATHMLGHELTAMHGLDHAQTLAIVLPALWNEKRDTKRAKLLQYAERVWNITEGSDDERIDAAIAATRNFFEQLGVPTHLSDYGLDGSSIPALLKKLEEHGMTQLGENHDITLDVSRRIYEAAR train_WT_idx000418 train +16-hydroxyhexadecanoic acid CCCCCCO MNNFNLHTPTRILFGKGAIAGLREQIPHDARVLITYGGGSVKKTGVLDQVLDALKGMDVLEFGGIEPNPAYETLMNAVKLVREQKVTFLLAVGGGSVLDGTKFIAAAANYPENIDPWHILQTGGKEIKSAIPMGCVLTLPATGSESNAGAVISRKTTGDKQAFHSAHVQPVFAVLDPVYTYTLPPRQVANGVVDAFVHTVEQYVTKPVDAKIQDRFAEGILLTLIEDGPKALKEPENYDVRANVMWAATQALNGLIGAGVPQDWATHMLGHELTAMHGLDHAQTLAIVLPALWNEKRDTKRAKLLQYAERVWNITEGSDDERIDAAIAATRNFFEQLGVPTHLSDYGLDGSSIPALLKKLEEHGMTQLGENHDITLDVSRRIYEAAR train_WT_idx000419 train +16-hydroxyhexadecanoic acid O=Nc1ccc(Nc2ccccc2)cc1 MAASCVLLHTGQKMPLIGLGTWKSEPGQVKAAIKYALTVGYRHIDCAAIYGNELEIGEALQETVGPGKAVPREELFVTSKLWNTKHHPEDVEPALRKTLADLQLEYLDLYLMHWPYAFERGDNPFPKNADGTIRYDATHYKDTWKALEALVAKGLVRALGLSNFSSRQIDDVLSVASVRPAVLQVECHPYLAQNELIAHCQARGLEVTAYSPLGSSDRAWRDPNEPVLLEEPVVQALAEKYNRSPAQILLRWQVQRKVICIPKSVTPSRILQNIQVFDFTFSPEEMKQLDALNKNLRFIVPMLTVDGKRVPRDAGHPLYPFNDPY train_WT_idx000420 train +16-hydroxyhexadecanoic acid O=Cc1ccc([N+](=O)[O-])cc1 MAASCVLLHTGQKMPLIGLGTWKSEPGQVKAAIKYALTVGYRHIDCAAIYGNELEIGEALQETVGPGKAVPREELFVTSKLWNTKHHPEDVEPALRKTLADLQLEYLDLYLMHWPYAFERGDNPFPKNADGTIRYDATHYKDTWKALEALVAKGLVRALGLSNFSSRQIDDVLSVASVRPAVLQVECHPYLAQNELIAHCQARGLEVTAYSPLGSSDRAWRDPNEPVLLEEPVVQALAEKYNRSPAQILLRWQVQRKVICIPKSVTPSRILQNIQVFDFTFSPEEMKQLDALNKNLRFIVPMLTVDGKRVPRDAGHPLYPFNDPY train_WT_idx000421 train +16-hydroxyhexadecanoic acid O=Cc1ccccc1 MAASCVLLHTGQKMPLIGLGTWKSEPGQVKAAVKYALSVGYRHIDCAAIYGNEPEIGEALKEDVGPGKAVPREELFVTSKLWNTKHHPEDVEPALRKTLADLQLEYLDLYLMHWPYAFERGDNPFPKNADGTICYDSTHYKETWKALEALVAKGLVQALGLSNFNSRQIDDILSVASVRPAVLQVECHPYLAQNELIAHCQARGLEVTAYSPLGSSDRAWRDPDEPVLLEEPVVLALAEKYGRSPAQILLRWQVQRKVICIPKSITPSRILQNIKVFDFTFSPEEMKQLNALNKNWRYIVPMLTVDGKRVPRDAGHPLYPFNDPY train_WT_idx000422 train +16-hydroxyhexadecanoic acid CCCC=O MAASCVLLHTGQKMPLIGLGTWKSEPGQVKAAVKYALSVGYRHIDCAAIYGNEPEIGEALKEDVGPGKAVPREELFVTSKLWNTKHHPEDVEPALRKTLADLQLEYLDLYLMHWPYAFERGDNPFPKNADGTICYDSTHYKETWKALEALVAKGLVQALGLSNFNSRQIDDILSVASVRPAVLQVECHPYLAQNELIAHCQARGLEVTAYSPLGSSDRAWRDPDEPVLLEEPVVLALAEKYGRSPAQILLRWQVQRKVICIPKSITPSRILQNIKVFDFTFSPEEMKQLNALNKNWRYIVPMLTVDGKRVPRDAGHPLYPFNDPY train_WT_idx000423 train +16-hydroxyhexadecanoic acid N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSTVAAYAAMSATEPLTKTTITRRDPGPHDVAIDIKFAGICHSDIHTVKAEWGQPNYPVVPGHEIAGVVTAVGSEVTKYRQGDRVGVGCFVDSCRECNSCTRGIEQYCKPGANFTYNSIGKDGQPTQGGYSEAIVVDENYVLRIPDVLPLDVAAPLLCAGITLYSPLRHWNAGANTRVAIIGLGGLGHMGVKLGAAMGADVTVLSQSLKKMEDGLRLGAKSYYATADPDTFRKLRGGFDLILNTVSANLDLGQYLNLLDVDGTLVELGIPEHPMAVPAFALALMRRSLAGSNIGGIAETQEMLNFCAEHGVTPEIELIEPDYINDAYERVLASDVRYRFVIDISAL train_WT_idx000424 train +nad+ CCCC=O MSTVAAYAAMSATEPLTKTTITRRDPGPHDVAIDIKFAGICHSDIHTVKAEWGQPNYPVVPGHEIAGVVTAVGSEVTKYRQGDRVGVGCFVDSCRECNSCTRGIEQYCKPGANFTYNSIGKDGQPTQGGYSEAIVVDENYVLRIPDVLPLDVAAPLLCAGITLYSPLRHWNAGANTRVAIIGLGGLGHMGVKLGAAMGADVTVLSQSLKKMEDGLRLGAKSYYATADPDTFRKLRGGFDLILNTVSANLDLGQYLNLLDVDGTLVELGIPEHPMAVPAFALALMRRSLAGSNIGGIAETQEMLNFCAEHGVTPEIELIEPDYINDAYERVLASDVRYRFVIDISAL train_WT_idx000425 train +nad+ OC/C=C/c1ccccc1 MSTVAAYAAMSATEPLTKTTITRRDPGPHDVAIDIKFAGICHSDIHTVKAEWGQPNYPVVPGHEIAGVVTAVGSEVTKYRQGDRVGVGCFVDSCRECNSCTRGIEQYCKPGANFTYNSIGKDGQPTQGGYSEAIVVDENYVLRIPDVLPLDVAAPLLCAGITLYSPLRHWNAGANTRVAIIGLGGLGHMGVKLGAAMGADVTVLSQSLKKMEDGLRLGAKSYYATADPDTFRKLRGGFDLILNTVSANLDLGQYLNLLDVDGTLVELGIPEHPMAVPAFALALMRRSLAGSNIGGIAETQEMLNFCAEHGVTPEIELIEPDYINDAYERVLASDVRYRFVIDISAL train_WT_idx000426 train +nad+ CCCCO MSTVAAYAAMSATEPLTKTTITRRDPGPHDVAIDIKFAGICHSDIHTVKAEWGQPNYPVVPGHEIAGVVTAVGSEVTKYRQGDRVGVGCFVDSCRECNSCTRGIEQYCKPGANFTYNSIGKDGQPTQGGYSEAIVVDENYVLRIPDVLPLDVAAPLLCAGITLYSPLRHWNAGANTRVAIIGLGGLGHMGVKLGAAMGADVTVLSQSLKKMEDGLRLGAKSYYATADPDTFRKLRGGFDLILNTVSANLDLGQYLNLLDVDGTLVELGIPEHPMAVPAFALALMRRSLAGSNIGGIAETQEMLNFCAEHGVTPEIELIEPDYINDAYERVLASDVRYRFVIDISAL train_WT_idx000427 train +nad+ O=Cc1ccccc1 MSTVSAYAATSATEPLTKTTITRRAVGPHDVAFDIHFAGICHSDIHTVKAEWGVPNYPVVPGHEIAGVVTEVGSEVTKYKVGDRVGVGCFVDSCRECDNCKAGLEQYCTGTGMVGTYNAIDRDGTPTHGGYSGAIVVDENYVLRIPDSLPLDAAAPLLCAGITTYSPLRHWNAGPGKKVAVIGLGGLGHVAVKLAKAMGADVTVLSQSLKKMEDGLRLGASAYYATSDPETFDKLAGSFDLILNTVSANLDLGAYLGLLKLDGALVELGLPEHPMEVPAFPLLAQRRNLTGSMIGGIPETQEMLDFCAEHDVRPEIEIITPDYINEAYERVLASDVRYRFVIDTASLRS train_WT_idx000428 train +cyclohexanol CCCC=O MSTVSAYAATSATEPLTKTTITRRAVGPHDVAFDIHFAGICHSDIHTVKAEWGVPNYPVVPGHEIAGVVTEVGSEVTKYKVGDRVGVGCFVDSCRECDNCKAGLEQYCTGTGMVGTYNAIDRDGTPTHGGYSGAIVVDENYVLRIPDSLPLDAAAPLLCAGITTYSPLRHWNAGPGKKVAVIGLGGLGHVAVKLAKAMGADVTVLSQSLKKMEDGLRLGASAYYATSDPETFDKLAGSFDLILNTVSANLDLGAYLGLLKLDGALVELGLPEHPMEVPAFPLLAQRRNLTGSMIGGIPETQEMLDFCAEHDVRPEIEIITPDYINEAYERVLASDVRYRFVIDTASLRS train_WT_idx000429 train +16-hydroxyhexadecanoic acid OC/C=C/c1ccccc1 MSTVSAYAATSATEPLTKTTITRRAVGPHDVAFDIHFAGICHSDIHTVKAEWGVPNYPVVPGHEIAGVVTEVGSEVTKYKVGDRVGVGCFVDSCRECDNCKAGLEQYCTGTGMVGTYNAIDRDGTPTHGGYSGAIVVDENYVLRIPDSLPLDAAAPLLCAGITTYSPLRHWNAGPGKKVAVIGLGGLGHVAVKLAKAMGADVTVLSQSLKKMEDGLRLGASAYYATSDPETFDKLAGSFDLILNTVSANLDLGAYLGLLKLDGALVELGLPEHPMEVPAFPLLAQRRNLTGSMIGGIPETQEMLDFCAEHDVRPEIEIITPDYINEAYERVLASDVRYRFVIDTASLRS train_WT_idx000430 train +16-hydroxyhexadecanoic acid N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MADYLISGGTSYVPDDGLTAQQLFNCGDGLTYNDFLILPGYIDFTADQVDLTSALTKKITLKTPLVSSPMDTVTEAGMAIAMALTGGIGFIHHNCTPEFQANEVRKVKKYEQGFITDPVVLSPKDRVRDVFEAKARHGFCGIPITDTGRMGSRLVGIISSRDIDFLKEEEHDCFLEEIMTKREDLVVAPAGITLKEANEILQRSKKGKLPIVNEDDELVAIIARTDLKKNRDYPLASKDAKKQLLCGAAIGTHEDDKYRLDLLAQAGVDVVVLDSSQGNSIFQINMIKYIKDKYPNLQVIGGNVVTAAQAKNLIDAGVDALRVGMGSGSICITQEVLACGRPQATAVYKVSEYARRFGVPVIADGGIQNVGHIAKALALGASTVMMGSLLAATTEAPGEYFFSDGIRLKKYRGMGSLDAMDKHLSSQNRYFSEADKIKVAQGVSGAVQDKGSIHKFVPYLIAGIQHSCQDIGAKSLTQVRAMMYSGELKFEKRTSSAQVEGGVHSLHSYEKRLF train_WT_idx000431 train +16-hydroxyhexadecanoic acid O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O MAAVRDYKTALEFAKSLPRLDGLSVQELMDSKTRGGLTYNDFLVLPGLVDFPSSEVSLQTKLTRNITLNTPFVSSPMDTVTESEMAIFMALLGGIGFIHHNCTPEDQADMVRRVKNYENGFINNPIVISPTTTVGEAKSMKERFGFSGFPVTEDGKRNGKLMGIVTSRDIQFVEDNSLLVQDVMTKNPVTGAQGITLSEGNEILKKIKKGKLLIVDDNGNLVSMLSRTDLMKNQNYPLASKSATTKQLLCGAAIGTIDADKERLRLLVEAGLDVVILDSSQGNSIFQLNMIKWIKETFPDLEIIAGNVATREQAANLIAAGADGLRIGMGSGSICITQEVMACGRPQGTAVYNVCEFANQFGIPCMADGGVQNIGHITKALALGSSTVMMGGMLAGTTESPGEYFYQDGKRLKAYRGMGSIDAMQKTGTKGNASTSRYFSESDSVLVAQGVSGAVVDKGSIKKFIPYLYNGLQHSCQDIGYKSLTLLKENVQSGKVRFEFRTASAQLEGGVHNLHSYEKRLHN train_WT_idx000433 train +benzyl alcohol O MAAVRDYKTALEFAKSLPRLDGLSVQELMDSKTRGGLTYNDFLVLPGLVDFPSSEVSLQTKLTRNITLNTPFVSSPMDTVTESEMAIFMALLGGIGFIHHNCTPEDQADMVRRVKNYENGFINNPIVISPTTTVGEAKSMKERFGFSGFPVTEDGKRNGKLMGIVTSRDIQFVEDNSLLVQDVMTKNPVTGAQGITLSEGNEILKKIKKGKLLIVDDNGNLVSMLSRTDLMKNQNYPLASKSATTKQLLCGAAIGTIDADKERLRLLVEAGLDVVILDSSQGNSIFQLNMIKWIKETFPDLEIIAGNVATREQAANLIAAGADGLRIGMGSGSICITQEVMACGRPQGTAVYNVCEFANQFGIPCMADGGVQNIGHITKALALGSSTVMMGGMLAGTTESPGEYFYQDGKRLKAYRGMGSIDAMQKTGTKGNASTSRYFSESDSVLVAQGVSGAVVDKGSIKKFIPYLYNGLQHSCQDIGYKSLTLLKENVQSGKVRFEFRTASAQLEGGVHNLHSYEKRLHN train_WT_idx000434 train +benzyl alcohol O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O MAAIRDYKTALDFTKSLPRPDGLSVQELMDSKIRGGLTYNDFLILPGLVDFASSEVSLQTKLTRNITLNIPLVSSPMDTVTESEMATFMALLGGIGFIHHNCTPEDQADMVRRVKNYENGFINNPIVISPTTTVGEAKSMKEKYGFAGFPVTTDGKRNAKLVGVITSRDIQFVEDNSLLVQDVMTKNPVTGAQGITLSEGNEILKKIKKGRLLVVDEKGNLVSMLSRTDLMKNQNYPLASKSANTKQLLCGASIGTMDADKERLRLLVKAGLDVVILDSSQGNSIFELNMLKWVKESFPGLEVIAGNVVTREQAANLIAAGADGLRIGMGTGSICITQEVMACGRPQGTAVYNVCEFANQFGVPCMADGGVQNIGHITKALALGSSTVMMGGMLAGTTESPGEYFYQDGKRLKAYRGMGSIDAMQKTGTKGNASTSRYFSESDSVLVAQGVSGAVVDKGSIKKFIPYLYNGLQHSCQDIGCRSLTLLKNNVQRGKVRFEFRTASAQLEGGVHNLHSYEKRLHN train_WT_idx000435 train +benzyl alcohol O MAAIRDYKTALDFTKSLPRPDGLSVQELMDSKIRGGLTYNDFLILPGLVDFASSEVSLQTKLTRNITLNIPLVSSPMDTVTESEMATFMALLGGIGFIHHNCTPEDQADMVRRVKNYENGFINNPIVISPTTTVGEAKSMKEKYGFAGFPVTTDGKRNAKLVGVITSRDIQFVEDNSLLVQDVMTKNPVTGAQGITLSEGNEILKKIKKGRLLVVDEKGNLVSMLSRTDLMKNQNYPLASKSANTKQLLCGASIGTMDADKERLRLLVKAGLDVVILDSSQGNSIFELNMLKWVKESFPGLEVIAGNVVTREQAANLIAAGADGLRIGMGTGSICITQEVMACGRPQGTAVYNVCEFANQFGVPCMADGGVQNIGHITKALALGSSTVMMGGMLAGTTESPGEYFYQDGKRLKAYRGMGSIDAMQKTGTKGNASTSRYFSESDSVLVAQGVSGAVVDKGSIKKFIPYLYNGLQHSCQDIGCRSLTLLKNNVQRGKVRFEFRTASAQLEGGVHNLHSYEKRLHN train_WT_idx000436 train +benzyl alcohol CC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAKYYNEPCHTFNEYLLIPGLSTVDCIPSNVNLSTPLVKFQKGQQSEINLKIPLVSAIMQSVSGEKMAIALAREGGISFIFGSQSIESQAAMVHAVKNFKAGFVVSDSNVKPDQTFADVLAISQRTTHNTVAVTDDGTPHGVLLGLVTQRDYPIDLTQTETKVSDMMTPFSKLVTAHQDTKLSEANKIIWEKKLNALPIIDDDQHLRYIVFRKDYDRSQVCHNELVDSQKRYLVGAGINTRDFRERVPALVEAGADVLCIDSSDGFSEWQKITIGWIREKYGDKVKVGAGNIVDGEGFRYLADAGADFIKIGIGGGSICITREQKGIGRGQATAVIDVVAERNKYFEETGIYIPVCSDGGIVYDYHMTLALAMGADFIMLGRYFARFEESPTRKVTINGSVMKEYWGEGSSRARNWQRYDLGGKQKLSFEEGVDSYVPYAGKLKDNVEASLNKVKSTMCNCGALTIPQLQSKAKITLVSSVSIVEGGAHDVIVKDRINDYHPK train_WT_idx000437 train +benzyl alcohol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MADGWDAEKIFNTTVFGFTYDDLILMPGHIDFGVNDVDLSTRITRNLHVRTPIVSSPMDTVTEHRMAIGCALMGGMGVIHNNMETARQVAEVQKVKRYENGFILDPFVLRPSDSVADVYRIKEKYGYSSVPITDTGMLGGKLLGIVTSRDIDFLTDVHTPLSEVMTSDLVVGHEPVQLAEANELLRESKKGKLPIVNDNFELVALISRNDLKKNREFPLASKDSNKQLLVGAAVSTKPHDIERAKALQEAGADVLVVDSSQGDSIYQVDLVKRLKAAFPELQIIGGNVVTARQAKSLIDAGVDGLRIGMGSGSICTTQVVCAVGRAQATAVYHVCKYAREHGDVPCIADGGIQNSGHVMKALALGANAVMMGSMLAGTEEAPGEYYFHNGVRVKTYRGMGSLDAMRAGTRRTASPPARGLRSPEASPSTAASSGGASRASALSEASPSAKSEASRTSTSTGSAARYFAENQTIRVAQGVSGCVVDKGTVMQLIPYVIQGVKHGMQDIGARTLRDLHAQLVGGELRFDVRSGAAQREGDVHDLHSFERKLYA train_WT_idx000438 train +benzyl alcohol O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O MGTKNIGKGLTFEDILLVPNYSEVLPREVSLETKLTKNVSLKIPLISSAMDTVTEHLMAVGMARLGGIGIIHKNMDMESQVNEVLKVKNWISNLEKNESTPDQNLDKESTDGKDTKSNNNIDAYSNENLDNKGRLRVGAAIGVNEIERAKLLVEAGVDVIVLDSAHGHSLNIIRTLKEIKSKMNIDVIVGNVVTEEATKELIENGADGIKVGIGPGSICTTRIVAGVGVPQITAIEKCSSVASKFGIPIIADGGIRYSGDIGKALAVGASSVMIGSILAGTEESPGEKELIGDTVYKYYRGMGSVGAMKSGSGDRYFQEKRPENKMVPEGIEGRVKYKGEMEGVVYQLVGGLRSCMGYLGSASIEELWKKSSYVEITTSGLRESHVHDVEIVKEVMNYSK train_WT_idx000439 train +benzyl alcohol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MGTKNIGKGLTFEDILLVPNYSEVLPREVSLETKLTKNVSLKIPLISSAMDTVTEHLMAVGMARLGGIGIIHKNMDMESQVNEVLKVKNWISNLEKNESTPDQNLDKESTDGKDTKSNNNIDAYSNENLDNKGRLRVGAAIGVNEIERAKLLVEAGVDVIVLDSAHGHSLNIIRTLKEIKSKMNIDVIVGNVVTEEATKELIENGADGIKVGIGPGSICTTRIVAGVGVPQITAIEKCSSVASKFGIPIIADGGIRYSGDIGKALAVGASSVMIGSILAGTEESPGEKELIGDTVYKYYRGMGSVGAMKSGSGDRYFQEKRPENKMVPEGIEGRVKYKGEMEGVVYQLVGGLRSCMGYLGSASIEELWKKSSYVEITTSGLRESHVHDVEIVKEVMNYSK train_WT_idx000441 train +benzyl alcohol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MLRIAKEALTFDDVLLVPAHSTVLPNTADLSTQLTKTIRLNIPMLSAAMDTVTEARLAIALAQEGGIGFIHKNMSIERQAEEVRRVKKHESGVVTDPQTVLPTTTLREVKELTERNGFAGYPVVTEENELVGIITGRDVRFVTDLNQPVSVYMTPKERLVTVREGEAREVVLAKMHEKRVEKALVVDDEFHLIGMITVKDFQKAERKPNACKDEQGRLRVGAAVGAGAGNEERVDALVAAGVDVLLIDSSHGHSEGVLQRIRETRAKYPDLQIIGGNVATAAGARALAEAGCSAVKVGIGPGSICTTRIVTGVGVPQITAVADAVEALEGTGIPVIADGGIRFSGDIAKAIAAGASAVMVGSMLAGTEESPGEIELYQGRSYKSYRGMGSLGAMSKGSSDRYFQSDNAADKLVPEGIEGRVAYKGRLKEIIHQQMGGLRSCMGLTGCGTIDELRTKAEFVRISGAGIQESHVHDVTITKESPNYRLGS train_WT_idx000443 train +benzyl alcohol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MADYLISGGTGYVPEDGLTAQQLFASADGLTYNDFLILPGFIDFIADEVDLTSALTRKITLKTPLISSPMDTVTEADMAIAMALMGGIGFIHHNCTPEFQANEVRKVKKFEQGFITDPVVLSPSHTVGDVLEAKMRHGFSGIPITETGTMGSKLVGIVTSRDIDFLAEKDHTTLLSEVMTPRIELVVAPAGVTLKEANEILQRSKKGKLPIVNDCDELVAIIARTDLKKNRDYPLASKDSQKQLLCGAAVGTREDDKYRLDLLTQAGVDVIVLDSSQGNSVYQIAMVHYIKQKYPHLQVIGGNVVTAAQAKNLIDAGVDGLRVGMGCGSICITQEVMACGRPQGTAVYKVAEYARRFGVPIIADGGIQTVGHVVKALALGASTVMMGSLLAATTEAPGEYFFSDGVRLKKYRGMGSLDAMEKSSSSQKRYFSEGDKVKIAQGVSGSIQDKGSIQKFVPYLIAGIQHGCQDIGARSLSVLRSMMYSGELKFEKRTMSAQIEGGVHGLHSYEKRLY train_WT_idx000444 train +benzyl alcohol CN1[C@@H]2CC[C@H]1CC(=O)C2 MEESKVSMMNCNNEGRWSLKGTTALVTGGSKGIGYAIVEELAGLGARVYTCSRNEKELDECLEIWREKGLNVEGSVCDLLSRTERDKLMQTVAHVFDGKLNILVNNAGVVIHKEAKDFTEKDYNIIMGTNFEAAYHLSQIAYPLLKASQNGNVIFLSSIAGFSALPSVSLYSASKGAINQMTKSLACEWAKDNIRVNSVAPGVILTPLVETAIKKNPHQKEEIDNFIVKTPMGRAGKPQEVSALIAFLCFPAASYITGQIIWADGGFTANGGF train_WT_idx000445 train +benzyl alcohol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MANLRESSRDKSRWSLEGMTALVTGGSKGIGEAVVEELAMLGARVHTCARDETQLQESLREWQAKGFQVTTSVCDVSSRDQREKLMETVSSLFQGKLNILVNNAGTCITKPTIDYTSEDFSFLMSTNLESSFHLSQLAHPLLKSSGLGSIVLISSVASVVHVNVGSIYGATKGAMNQLARNLACEWASDSIKVNSVCPGFISTPLASNYFRNEEFKKEVENIIPTGRVGEANEVSSLVAYLCLPAASYVTGQTICVDGGFSVNGFTFKSLPLR train_WT_idx000446 train +benzyl alcohol C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY train_WT_idx000447 train +benzyl alcohol C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY train_WT_idx000448 train +benzyl alcohol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY train_WT_idx000450 train +benzyl alcohol CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY train_WT_idx000451 train +glycol C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY train_WT_idx000453 train +glycol OC1C=CC=CC1O MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY train_WT_idx000455 train +glycol C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)[C@@H](C(=O)CO)CC[C@@H]12 MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY train_WT_idx000457 train +methanol C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY train_WT_idx000458 train +ethanol C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY train_WT_idx000459 train +ethanol C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY train_WT_idx000460 train +ethanol C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY train_WT_idx000461 train +ethanol C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY train_WT_idx000462 train +ethanol C[C@]12CC[C@H](OS(=O)(=O)O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY train_WT_idx000463 train +ethanol C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY train_WT_idx000464 train +ethanol C[C@]12CCC(O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY train_WT_idx000465 train +ethanol C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY train_WT_idx000466 train +ethanol CC1(C)[C@H]2CC[C@]1(C)C(=O)C2=O MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY train_WT_idx000467 train +ethanol O=Cc1ccc([N+](=O)[O-])cc1 MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY train_WT_idx000469 train +ethanol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSASIPDIKLSSGHLMPSIGFGCWKLANATAGEQVYQAIKAGYRLFDGAEDYGNEKEVGDGVKRAIDEGLVKREEIFLTSKLWNNYHDPKNVETALNKTLADLKVDYVDLFLIHFPIAFKFVPIEEKYPPGFYCGDGNNFVYEDVPILETWKALEKLVAAGKIKSIGVSNFPGALLLDLLRGATIKPAVLQVEHHPYLQQPKLIEFAQKAGVTITAYSSFGPQSFVEMNQGRALNTPTLFAHDTIKAIAAKYNKTPAEVLLRWAAQRGIAVIPKSNLPERLVQNRSFNTFDLTKEDFEEIAKLDIGLRFNDPWDWDNIPIFV train_WT_idx000471 train +ethanol OC1OC[C@@H](O)[C@H](O)[C@H]1O MSASIPDIKLSSGHLMPSIGFGCWKLANATAGEQVYQAIKAGYRLFDGAEDYGNEKEVGDGVKRAIDEGLVKREEIFLTSKLWNNYHDPKNVETALNKTLADLKVDYVDLFLIHFPIAFKFVPIEEKYPPGFYCGDGNNFVYEDVPILETWKALEKLVAAGKIKSIGVSNFPGALLLDLLRGATIKPAVLQVEHHPYLQQPKLIEFAQKAGVTITAYSSFGPQSFVEMNQGRALNTPTLFAHDTIKAIAAKYNKTPAEVLLRWAAQRGIAVIPKSNLPERLVQNRSFNTFDLTKEDFEEIAKLDIGLRFNDPWDWDNIPIFV train_WT_idx000472 train +ethanol O=CC(O)CO MASHLELNNGTKMPTLGLGTWKSPPGQVTEAVKVAIDMGYRHIDCAQVYQNEKEVGVALQEKLKEQVVKRQDLFIVSKLWCTFHDQSMVKGACQKTLSDLQLDYLDLYLIHWPTGFKPGPDYFPLDASGNVIPSDTDFVDTWTAMEQLVDEGLVKAIGVSNFNPLQIERILNKPGLKYKPAVNQIECHPYLTQEKLIEYCHCKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKEIAAKYNKTTAQVLIRFPIQRNLVVIPKSVTPARIAENFKVFDFELSNEDMATLLSYNRNWRVCALMSCAKHKDYPFHAEV train_WT_idx000473 train +ethanol OC1OC[C@@H](O)[C@H](O)[C@H]1O MASHLELNNGTKMPTLGLGTWKSPPGQVTEAVKVAIDMGYRHIDCAQVYQNEKEVGVALQEKLKEQVVKRQDLFIVSKLWCTFHDQSMVKGACQKTLSDLQLDYLDLYLIHWPTGFKPGPDYFPLDASGNVIPSDTDFVDTWTAMEQLVDEGLVKAIGVSNFNPLQIERILNKPGLKYKPAVNQIECHPYLTQEKLIEYCHCKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKEIAAKYNKTTAQVLIRFPIQRNLVVIPKSVTPARIAENFKVFDFELSNEDMATLLSYNRNWRVCALMSCAKHKDYPFHAEV train_WT_idx000474 train +ethanol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF train_WT_idx000475 train +ethanol O=Cc1ccc([N+](=O)[O-])cc1 MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF train_WT_idx000476 train +ethanol O=CC(O)CO MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF train_WT_idx000479 train +ethanol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 AHNIVLYTGAKMPILGLGTWKSPPGKVTEAVKVAIDLGYRHIDCAHVYQNENEVGLALQAKLQEKVVKREDLFIVSKLWCTYHDKDLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKDFFPLDEDGNVIPSEKDFVDTWTAMEELVDEGLVKAIGVSNFNHLQVEKILNKPGLKYKPAVNQIECHPYLTQEKLIQYCNSKGIVVTAYSPLGSPDRPWAKPEDPSILEDPRIKAIADKYNKTTAQVLIRFPIQRNLIVIPKSVTPERIAENFQVFDFELDKEDMNTLLSYNRDWRACALVSCASHRDYPFHEEF train_WT_idx000480 train +ethanol O=C[C@@](O)(F)[C@@H](O)[C@H](O)[C@H](O)CO AHNIVLYTGAKMPILGLGTWKSPPGKVTEAVKVAIDLGYRHIDCAHVYQNENEVGLALQAKLQEKVVKREDLFIVSKLWCTYHDKDLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKDFFPLDEDGNVIPSEKDFVDTWTAMEELVDEGLVKAIGVSNFNHLQVEKILNKPGLKYKPAVNQIECHPYLTQEKLIQYCNSKGIVVTAYSPLGSPDRPWAKPEDPSILEDPRIKAIADKYNKTTAQVLIRFPIQRNLIVIPKSVTPERIAENFQVFDFELDKEDMNTLLSYNRDWRACALVSCASHRDYPFHEEF train_WT_idx000481 train +ethanol O=C[C@H](O)CO MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF train_WT_idx000483 train +ethanol CC(=O)C=O MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF train_WT_idx000484 train +ethanol C[C@@H](O)C=O MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF train_WT_idx000485 train +ethanol O=C(CO)COP(=O)(O)O MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF train_WT_idx000486 train +ethanol O=CC(O)COP(=O)(O)O MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF train_WT_idx000487 train +1-octanol CC(=O)CO MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF train_WT_idx000488 train +1-octanol OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF train_WT_idx000489 train +1-octanol O=C(O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF train_WT_idx000491 train +5beta-androstane-17beta-ol-3-one O=Cc1ccc([N+](=O)[O-])cc1 MASHLVLYTGAKMPILGLGTWKSPPGKVTEAVKVAIDLGYRHIDCAHVYQNENEVGLGLQEKLQGQVVKREDLFIVSKLWCTDHEKNLVKGACQTTLRDLKLDYLDLYLIHWPTGFKPGKDPFPLDGDGNVVPDESDFVETWEAMEELVDEGLVKAIGVSNFNHLQVEKILNKPGLKYKPAVNQIEVHPYLTQEKLIEYCKSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKYNKTTAQVLIRFPMQRNLIVIPKSVTPERIAENFQVFDFELSPEDMNTLLSYNRNWRVCALMSCASHKDYPFHEEY train_WT_idx000492 train +5beta-androstane-17beta-ol-3-one N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MASHLVLYTGAKMPILGLGTWKSPPGKVTEAVKVAIDLGYRHIDCAHVYQNENEVGLGLQEKLQGQVVKREDLFIVSKLWCTDHEKNLVKGACQTTLRDLKLDYLDLYLIHWPTGFKPGKDPFPLDGDGNVVPDESDFVETWEAMEELVDEGLVKAIGVSNFNHLQVEKILNKPGLKYKPAVNQIEVHPYLTQEKLIEYCKSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKYNKTTAQVLIRFPMQRNLIVIPKSVTPERIAENFQVFDFELSPEDMNTLLSYNRNWRVCALMSCASHKDYPFHEEY train_WT_idx000493 train +nadh O=CCc1c[nH]c2ccccc12 MASHLVLYTGAKMPILGLGTWKSPPGKVTEAVKVAIDLGYRHIDCAHVYQNENEVGLGLQEKLQGQVVKREDLFIVSKLWCTDHEKNLVKGACQTTLRDLKLDYLDLYLIHWPTGFKPGKDPFPLDGDGNVVPDESDFVETWEAMEELVDEGLVKAIGVSNFNHLQVEKILNKPGLKYKPAVNQIEVHPYLTQEKLIEYCKSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKYNKTTAQVLIRFPMQRNLIVIPKSVTPERIAENFQVFDFELSPEDMNTLLSYNRNWRVCALMSCASHKDYPFHEEY train_WT_idx000494 train +12-hydroxydodecanoic acid OC1OC[C@@H](O)[C@H](O)[C@H]1O MASHLVLYTGAKMPILGLGTWKSPPGKVTEAVKVAIDLGYRHIDCAHVYQNENEVGLGLQEKLQGQVVKREDLFIVSKLWCTDHEKNLVKGACQTTLRDLKLDYLDLYLIHWPTGFKPGKDPFPLDGDGNVVPDESDFVETWEAMEELVDEGLVKAIGVSNFNHLQVEKILNKPGLKYKPAVNQIEVHPYLTQEKLIEYCKSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKYNKTTAQVLIRFPMQRNLIVIPKSVTPERIAENFQVFDFELSPEDMNTLLSYNRNWRVCALMSCASHKDYPFHEEY train_WT_idx000497 train +12-hydroxydodecanoic acid O=CC=O MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF train_WT_idx000498 train +12-hydroxydodecanoic acid O=CC(=O)O MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF train_WT_idx000499 train +12-hydroxydodecanoic acid CCC=O MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF train_WT_idx000500 train +nadh CCCCCC(O)/C=C/C=O MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF train_WT_idx000501 train +nadh O=CC(=O)c1ccc(Cl)cc1 MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF train_WT_idx000502 train +1-octanal O=CC(=O)c1ccc(Br)cc1 MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF train_WT_idx000503 train +1-octanol COc1cccc(C(=O)C=O)c1 MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF train_WT_idx000504 train +nad+ O=Cc1cccc2ccccc12 MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF train_WT_idx000506 train +1-pentanol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSASIPDIKLSSGHLMPSIGFGCWKLANATAGEQVYQAIKAGYRLFDGAEDYGNEKEVGDGVKRAIDEGLVKREEIFLTSKLWNNYHDPKNVETALNKTLADLKVDYVDLFLIHFPIAFKFVPIEEKYPPGFYCGDGNNFVYEDVPILETWKALEKLVAAGKIKSIGVSNFPGALLLDLLRGATIKPAVLQVEHHPYLQQPKLIEFAQKAGVTITAYSSFGPQSFVEMNQGRALNTPTLFAHDTIKAIAAKYNKTPAEVLLRWAAQRGIAVIPKSNLPERLVQNRSFNTFDLTKEDFEEIAKLDIGLRFNDPWDWDNIPIFV train_WT_idx000507 train +cyclohexanol O=Cc1ccc(F)cc1 MSASIPDIKLSSGHLMPSIGFGCWKLANATAGEQVYQAIKAGYRLFDGAEDYGNEKEVGDGVKRAIDEGLVKREEIFLTSKLWNNYHDPKNVETALNKTLADLKVDYVDLFLIHFPIAFKFVPIEEKYPPGFYCGDGNNFVYEDVPILETWKALEKLVAAGKIKSIGVSNFPGALLLDLLRGATIKPAVLQVEHHPYLQQPKLIEFAQKAGVTITAYSSFGPQSFVEMNQGRALNTPTLFAHDTIKAIAAKYNKTPAEVLLRWAAQRGIAVIPKSNLPERLVQNRSFNTFDLTKEDFEEIAKLDIGLRFNDPWDWDNIPIFV train_WT_idx000509 train +trans-4-methylcyclohexanol O=Cc1ccc([N+](=O)[O-])cc1 MSASIPDIKLSSGHLMPSIGFGCWKLANATAGEQVYQAIKAGYRLFDGAEDYGNEKEVGDGVKRAIDEGLVKREEIFLTSKLWNNYHDPKNVETALNKTLADLKVDYVDLFLIHFPIAFKFVPIEEKYPPGFYCGDGNNFVYEDVPILETWKALEKLVAAGKIKSIGVSNFPGALLLDLLRGATIKPAVLQVEHHPYLQQPKLIEFAQKAGVTITAYSSFGPQSFVEMNQGRALNTPTLFAHDTIKAIAAKYNKTPAEVLLRWAAQRGIAVIPKSNLPERLVQNRSFNTFDLTKEDFEEIAKLDIGLRFNDPWDWDNIPIFV train_WT_idx000511 train +cis-4-methylcyclohexanol O=C(O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O AHNIVLYTGAKMPILGLGTWKSPPGKVTEAVKVAIDLGYRHIDCAHVYQNENEVGLALQAKLQEKVVKREDLFIVSKLWCTYHDKDLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKDFFPLDEDGNVIPSEKDFVDTWTAMEELVDEGLVKAIGVSNFNHLQVEKILNKPGLKYKPAVNQIECHPYLTQEKLIQYCNSKGIVVTAYSPLGSPDRPWAKPEDPSILEDPRIKAIADKYNKTTAQVLIRFPIQRNLIVIPKSVTPERIAENFQVFDFELDKEDMNTLLSYNRDWRACALVSCASHRDYPFHEEF train_WT_idx000514 train +2-butanol OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO AHNIVLYTGAKMPILGLGTWKSPPGKVTEAVKVAIDLGYRHIDCAHVYQNENEVGLALQAKLQEKVVKREDLFIVSKLWCTYHDKDLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKDFFPLDEDGNVIPSEKDFVDTWTAMEELVDEGLVKAIGVSNFNHLQVEKILNKPGLKYKPAVNQIECHPYLTQEKLIQYCNSKGIVVTAYSPLGSPDRPWAKPEDPSILEDPRIKAIADKYNKTTAQVLIRFPIQRNLIVIPKSVTPERIAENFQVFDFELDKEDMNTLLSYNRDWRACALVSCASHRDYPFHEEF train_WT_idx000515 train +2-pentanol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MATFVELSTKAKMPIVGLGTWKSPLGKVKEAVKVAIDAGYRHIDCAYVYQNEHEVGEAIQEKIQEKAVKREDLFIVSKLWPTFFERPLVRKAFEKTLKDLKLSYLDVYLIHWPQGFKSGDDLFPKDDKGNAIGGKATFLDAWEAMEELVDEGLVKALGVSNFSHFQIEKLLNKPGLKYKPVTNQVECHPYLTQEKLIQYCHSKGITVTAYSPLGSPDRPWAKPEDPSLLEDPKIKEIAAKHKKTAAQVLIRFHIQRNVIVIPKSVTPARIVENIQVFDFKLSDEEMATILSFNRNWRACNVLQSSHLEDYPFNAEY train_WT_idx000516 train +2-hexanol CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1 MATFVELSTKAKMPIVGLGTWKSPLGKVKEAVKVAIDAGYRHIDCAYVYQNEHEVGEAIQEKIQEKAVKREDLFIVSKLWPTFFERPLVRKAFEKTLKDLKLSYLDVYLIHWPQGFKSGDDLFPKDDKGNAIGGKATFLDAWEAMEELVDEGLVKALGVSNFSHFQIEKLLNKPGLKYKPVTNQVECHPYLTQEKLIQYCHSKGITVTAYSPLGSPDRPWAKPEDPSLLEDPKIKEIAAKHKKTAAQVLIRFHIQRNVIVIPKSVTPARIVENIQVFDFKLSDEEMATILSFNRNWRACNVLQSSHLEDYPFNAEY train_WT_idx000517 train +ethanol O=CC(O)CO MATFVELSTKAKMPIVGLGTWKSPLGKVKEAVKVAIDAGYRHIDCAYVYQNEHEVGEAIQEKIQEKAVKREDLFIVSKLWPTFFERPLVRKAFEKTLKDLKLSYLDVYLIHWPQGFKSGDDLFPKDDKGNAIGGKATFLDAWEAMEELVDEGLVKALGVSNFSHFQIEKLLNKPGLKYKPVTNQVECHPYLTQEKLIQYCHSKGITVTAYSPLGSPDRPWAKPEDPSLLEDPKIKEIAAKHKKTAAQVLIRFHIQRNVIVIPKSVTPARIVENIQVFDFKLSDEEMATILSFNRNWRACNVLQSSHLEDYPFNAEY train_WT_idx000518 train +heptan-2-ol CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C=O)C(C)(C)CCC1 MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF train_WT_idx000519 train +nad+ CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C=O)C(C)(C)CCC1 MATFVELSTKAKMPIVGLGTWKSPLGKVKEAVKVAIDAGYRHIDCAYVYQNEHEVGEAIQEKIQEKAVKREDLFIVSKLWPTFFERPLVRKAFEKTLKDLKLSYLDVYLIHWPQGFKSGDDLFPKDDKGNAIGGKATFLDAWEAMEELVDEGLVKALGVSNFSHFQIEKLLNKPGLKYKPVTNQVECHPYLTQEKLIQYCHSKGITVTAYSPLGSPDRPWAKPEDPSLLEDPKIKEIAAKHKKTAAQVLIRFHIQRNVIVIPKSVTPARIVENIQVFDFKLSDEEMATILSFNRNWRACNVLQSSHLEDYPFNAEY train_WT_idx000520 train +amp N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MATFVELSTKAKMPIVGLGTWKSPLGKVKEAVKVAIDAGYRHIDCAYVYQNEHEVGEAIQEKIQEKAVKREDLFIVSKLWPTFFERPLVRKAFEKTLKDLKLSYLDVYLIHWPQGFKSGDDLFPKDDKGNAIGGKATFLDAWEAMEELVDEGLVKALGVSNFSHFQIEKLLNKPGLKYKPVTNQVECHPYLTQEKLIQYCHSKGITVTAYSPLGSPDRPWAKPEDPSLLEDPKIKEIAAKHKKTAAQVLIRFHIQRNVIVIPKSVTPARIVENIQVFDFKLSDEEMATILSFNRNWRACNVLQSSHLEDYPFNAEY train_WT_idx000521 train +amp O=Cc1cccnc1 MATFVELSTKAKMPIVGLGTWKSPLGKVKEAVKVAIDAGYRHIDCAYVYQNEHEVGEAIQEKIQEKAVKREDLFIVSKLWPTFFERPLVRKAFEKTLKDLKLSYLDVYLIHWPQGFKSGDDLFPKDDKGNAIGGKATFLDAWEAMEELVDEGLVKALGVSNFSHFQIEKLLNKPGLKYKPVTNQVECHPYLTQEKLIQYCHSKGITVTAYSPLGSPDRPWAKPEDPSLLEDPKIKEIAAKHKKTAAQVLIRFHIQRNVIVIPKSVTPARIVENIQVFDFKLSDEEMATILSFNRNWRACNVLQSSHLEDYPFNAEY train_WT_idx000522 train +amp CC(=O)C(C)=O MATFVELSTKAKMPIVGLGTWKSPLGKVKEAVKVAIDAGYRHIDCAYVYQNEHEVGEAIQEKIQEKAVKREDLFIVSKLWPTFFERPLVRKAFEKTLKDLKLSYLDVYLIHWPQGFKSGDDLFPKDDKGNAIGGKATFLDAWEAMEELVDEGLVKALGVSNFSHFQIEKLLNKPGLKYKPVTNQVECHPYLTQEKLIQYCHSKGITVTAYSPLGSPDRPWAKPEDPSLLEDPKIKEIAAKHKKTAAQVLIRFHIQRNVIVIPKSVTPARIVENIQVFDFKLSDEEMATILSFNRNWRACNVLQSSHLEDYPFNAEY train_WT_idx000523 train +amp OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF train_WT_idx000525 train +amp C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 MDSISLRVALNDGNFIPVLGFGTTVPEKVAKDEVIKATKIAIDNGFRHFDSAYLYEVEEEVGQAIRSKIEDGTVKREDIFYTSKLWSTFHRPELVRTCLEKTLKSTQLDYVDLYIIHFPMALQPGDIFFPRDEHGKLLFETVDICDTWEAMEKCKDAGLAKSIGVSNFNCRQLERILNKPGLKYKPVCNQVECHLYLNQSKMLDYCKSKDIILVSYCTLGSSRDKTWVDQKSPVLLDDPVLCAIAKKYKQTPALVALRYQLQRGVVPLIRSFNAKRIKELTQVFEFQLASEDMKALDGLNRNFRYNNAKYFDDHPNHPFTDE train_WT_idx000526 train +amp CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C MDSISLRVALNDGNFIPVLGFGTTVPEKVAKDEVIKATKIAIDNGFRHFDSAYLYEVEEEVGQAIRSKIEDGTVKREDIFYTSKLWSTFHRPELVRTCLEKTLKSTQLDYVDLYIIHFPMALQPGDIFFPRDEHGKLLFETVDICDTWEAMEKCKDAGLAKSIGVSNFNCRQLERILNKPGLKYKPVCNQVECHLYLNQSKMLDYCKSKDIILVSYCTLGSSRDKTWVDQKSPVLLDDPVLCAIAKKYKQTPALVALRYQLQRGVVPLIRSFNAKRIKELTQVFEFQLASEDMKALDGLNRNFRYNNAKYFDDHPNHPFTDE train_WT_idx000528 train +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MDSISLRVALNDGNFIPVLGFGTTVPEKVAKDEVIKATKIAIDNGFRHFDSAYLYEVEEEVGQAIRSKIEDGTVKREDIFYTSKLWSTFHRPELVRTCLEKTLKSTQLDYVDLYIIHFPMALQPGDIFFPRDEHGKLLFETVDICDTWEAMEKCKDAGLAKSIGVSNFNCRQLERILNKPGLKYKPVCNQVECHLYLNQSKMLDYCKSKDIILVSYCTLGSSRDKTWVDQKSPVLLDDPVLCAIAKKYKQTPALVALRYQLQRGVVPLIRSFNAKRIKELTQVFEFQLASEDMKALDGLNRNFRYNNAKYFDDHPNHPFTDE train_WT_idx000529 train +nad+ C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 MDSISLRVALNDGNFIPVLGFGTTVPEKVAKDEVIKATKIAIDNGFRHFDSAYLYEVEEEVGQAIRSKIEDGTVKREDIFYTSKLWSTFHRPELVRTCLEKTLKSTQLDYVDLYIIHFPMALQPGDIFFPRDEHGKLLFETVDICDTWEAMEKCKDAGLAKSIGVSNFNCRQLERILNKPGLKYKPVCNQVECHLYLNQSKMLDYCKSKDIILVSYCTLGSSRDKTWVDQKSPVLLDDPVLCAIAKKYKQTPALVALRYQLQRGVVPLIRSFNAKRIKELTQVFEFQLASEDMKALDGLNRNFRYNNAKYFDDHPNHPFTDE train_WT_idx000530 train +adp C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 MDSISLRVALNDGNFIPVLGFGTTVPEKVAKDEVIKATKIAIDNGFRHFDSAYLYEVEEEVGQAIRSKIEDGTVKREDIFYTSKLWSTFHRPELVRTCLEKTLKSTQLDYVDLYIIHFPMALQPGDIFFPRDEHGKLLFETVDICDTWEAMEKCKDAGLAKSIGVSNFNCRQLERILNKPGLKYKPVCNQVECHLYLNQSKMLDYCKSKDIILVSYCTLGSSRDKTWVDQKSPVLLDDPVLCAIAKKYKQTPALVALRYQLQRGVVPLIRSFNAKRIKELTQVFEFQLASEDMKALDGLNRNFRYNNAKYFDDHPNHPFTDE train_WT_idx000531 train +adp O=Cc1ccc([N+](=O)[O-])cc1 MDSISLRVALNDGNFIPVLGFGTTVPEKVAKDEVIKATKIAIDNGFRHFDSAYLYEVEEEVGQAIRSKIEDGTVKREDIFYTSKLWSTFHRPELVRTCLEKTLKSTQLDYVDLYIIHFPMALQPGDIFFPRDEHGKLLFETVDICDTWEAMEKCKDAGLAKSIGVSNFNCRQLERILNKPGLKYKPVCNQVECHLYLNQSKMLDYCKSKDIILVSYCTLGSSRDKTWVDQKSPVLLDDPVLCAIAKKYKQTPALVALRYQLQRGVVPLIRSFNAKRIKELTQVFEFQLASEDMKALDGLNRNFRYNNAKYFDDHPNHPFTDE train_WT_idx000532 train +3-acetylpyridine-adenine dinucleotide O=C1C(=O)c2ccccc2-c2ccccc21 MDSISLRVALNDGNFIPVLGFGTTVPEKVAKDEVIKATKIAIDNGFRHFDSAYLYEVEEEVGQAIRSKIEDGTVKREDIFYTSKLWSTFHRPELVRTCLEKTLKSTQLDYVDLYIIHFPMALQPGDIFFPRDEHGKLLFETVDICDTWEAMEKCKDAGLAKSIGVSNFNCRQLERILNKPGLKYKPVCNQVECHLYLNQSKMLDYCKSKDIILVSYCTLGSSRDKTWVDQKSPVLLDDPVLCAIAKKYKQTPALVALRYQLQRGVVPLIRSFNAKRIKELTQVFEFQLASEDMKALDGLNRNFRYNNAKYFDDHPNHPFTDE train_WT_idx000533 train +3-acetylpyridine-adenine dinucleotide COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1 MDSISLRVALNDGNFIPVLGFGTTVPEKVAKDEVIKATKIAIDNGFRHFDSAYLYEVEEEVGQAIRSKIEDGTVKREDIFYTSKLWSTFHRPELVRTCLEKTLKSTQLDYVDLYIIHFPMALQPGDIFFPRDEHGKLLFETVDICDTWEAMEKCKDAGLAKSIGVSNFNCRQLERILNKPGLKYKPVCNQVECHLYLNQSKMLDYCKSKDIILVSYCTLGSSRDKTWVDQKSPVLLDDPVLCAIAKKYKQTPALVALRYQLQRGVVPLIRSFNAKRIKELTQVFEFQLASEDMKALDGLNRNFRYNNAKYFDDHPNHPFTDE train_WT_idx000534 train +acetaldehyde O=Cc1ccccc1[N+](=O)[O-] MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAHVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY train_WT_idx000536 train +ethanol CC1=CC(=O)c2ccccc2C1=O MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAHVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY train_WT_idx000537 train +ethanol CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAHVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY train_WT_idx000538 train +nad+ OC1C=CC=CC1O MDSKHQCVKLNDGHFMPVLGFGTYAPPEVPRSKALEVTKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSTFHRPELVRPALENSLKKAQLDYVDLYLIHSPMSLKPGEELSPTDENGKVIFDIVDLCTTWEAMEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNRSKLLDFCKSKDIVLVAYSALGSQRDKRWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTAEDMKAIDGLDRNLHYFNSDSFASHPNYPYSDEY train_WT_idx000541 train +ethanol OC1C=CC=CC1O MDSISLRVALNDGNFIPVLGFGTTVPEKVAKDEVIKATKIAIDNGFRHFDSAYLYEVEEEVGQAIRSKIEDGTVKREDIFYTSKLWSTFHRPELVRTCLEKTLKSTQLDYVDLYIIHFPMALQPGDIFFPRDEHGKLLFETVDICDTWEAMEKCKDAGLAKSIGVSNFNCRQLERILNKPGLKYKPVCNQVECHLYLNQSKMLDYCKSKDIILVSYCTLGSSRDKTWVDQKSPVLLDDPVLCAIAKKYKQTPALVALRYQLQRGVVPLIRSFNAKRIKELTQVFEFQLASEDMKALDGLNRNFRYNNAKYFDDHPNHPFTDE train_WT_idx000542 train +1-butanol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MDSISLRVALNDGNFIPVLGFGTTVPEKVAKDEVIKATKIAIDNGFRHFDSAYLYEVEEEVGQAIRSKIEDGTVKREDIFYTSKLWSTFHRPELVRTCLEKTLKSTQLDYVDLYIIHFPMALQPGDIFFPRDEHGKLLFETVDICDTWEAMEKCKDAGLAKSIGVSNFNCRQLERILNKPGLKYKPVCNQVECHLYLNQSKMLDYCKSKDIILVSYCTLGSSRDKTWVDQKSPVLLDDPVLCAIAKKYKQTPALVALRYQLQRGVVPLIRSFNAKRIKELTQVFEFQLASEDMKALDGLNRNFRYNNAKYFDDHPNHPFTDE train_WT_idx000543 train +(r)-2-butanol CC(=O)c1ccc([N+](=O)[O-])cc1 MDSISLRVALNDGNFIPVLGFGTTVPEKVAKDEVIKATKIAIDNGFRHFDSAYLYEVEEEVGQAIRSKIEDGTVKREDIFYTSKLWSTFHRPELVRTCLEKTLKSTQLDYVDLYIIHFPMALQPGDIFFPRDEHGKLLFETVDICDTWEAMEKCKDAGLAKSIGVSNFNCRQLERILNKPGLKYKPVCNQVECHLYLNQSKMLDYCKSKDIILVSYCTLGSSRDKTWVDQKSPVLLDDPVLCAIAKKYKQTPALVALRYQLQRGVVPLIRSFNAKRIKELTQVFEFQLASEDMKALDGLNRNFRYNNAKYFDDHPNHPFTDE train_WT_idx000544 train +1-pentanol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MDSKHQCVKLNDGHFMPVLGFGTYAPPEVPRSKALEVTKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSTFHRPELVRPALENSLKKAQLDYVDLYLIHSPMSLKPGEELSPTDENGKVIFDIVDLCTTWEAMEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNRSKLLDFCKSKDIVLVAYSALGSQRDKRWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTAEDMKAIDGLDRNLHYFNSDSFASHPNYPYSDEY train_WT_idx000546 train +s-nitrosoglutathione C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAHVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY train_WT_idx000548 train +1-hexanol O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MKIAVAGSGYVGLSLGVLLSLQNEVTIVDILPSKVDKINNGLSPIQDEYIEYYLKSKQLSIKATLDSKAAYKEAELVIIATPTNYNSRINYFDTQHVETVIKEVLSVNSHATLIIKSTIPIGFITEMRQKFQTDRIIFSPEFLRESKALYDNLYPSRIIVSCEENDSPKVKADAEKFALLLKSAAKKNNVPVLIMGASEAEAVKLFANTYLALRVAYFNELDTYAESRKLNSHMIIQGISYDDRIGMHYNNPSFGYGGYCLPKDTKQLLANYNNIPQTLIEAIVSSNNVRKSYIAKQIINVLKEQESPVKVVGVYRLIMKSNSDNFRESAIKDVIDILKSKDIKIIIYEPMLNKLESEDQSVLVNDLENFKKQANIIVTNRYDNELQDVKNKVYSRDIFGRD train_WT_idx000550 train +1-nonanol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MFEIKKICCIGAGYVGGPTCSVIAHMCPEIRVTVVDVNESRINAWNSPTLPIYEPGLKEVVESCRGKNLFFSTNIDDAIKEADLVFISVNTPTKTYGMGKGRAADLKYIEACARRIVQNSNGYKIVTEKSTVPVRAAESIRRIFDANTKPNLNLQVLSNPEFLAEGTAIKDLKNPDRVLIGGDETPEGQRAVQALCAVYEHWVPREKILTTNTWSSELSKLAANAFLAQRISSINSISALCEATGADVEEVATAIGMDQRIGNKFLKASVGFGGSCFQKDVLNLVYLCEALNLPEVARYWQQVIDMNDYQRRRFASRIIDSLFNTVTDKKIAILGFAFKKDTGDTRESSSIYISKYLMDEGAHLHIYDPKVPREQIVVDLSHPGVSEDDQVSRLVTISKDPYEACDGAHAVVICTEWDMFKELDYERIHKKMLKPAFIFDGRRVLDGLHNELQTIGFQIETIGKKVSSKRIPYAPSGEIPKFSLQDPPNKKPKV train_WT_idx000551 train +prenol O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MFEIKKICCIGAGYVGGPTCSVIAHMCPEIRVTVVDVNESRINAWNSPTLPIYEPGLKEVVESCRGKNLFFSTNIDDAIKEADLVFISVNTPTKTYGMGKGRAADLKYIEACARRIVQNSNGYKIVTEKSTVPVRAAESIRRIFDANTKPNLNLQVLSNPEFLAEGTAIKDLKNPDRVLIGGDETPEGQRAVQALCAVYEHWVPREKILTTNTWSSELSKLAANAFLAQRISSINSISALCEATGADVEEVATAIGMDQRIGNKFLKASVGFGGSCFQKDVLNLVYLCEALNLPEVARYWQQVIDMNDYQRRRFASRIIDSLFNTVTDKKIAILGFAFKKDTGDTRESSSIYISKYLMDEGAHLHIYDPKVPREQIVVDLSHPGVSEDDQVSRLVTISKDPYEACDGAHAVVICTEWDMFKELDYERIHKKMLKPAFIFDGRRVLDGLHNELQTIGFQIETIGKKVSSKRIPYAPSGEIPKFSLQDPPNKKPKV train_WT_idx000552 train +2-butene-1,4-diol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKIAVAGSGYVGLSLGVLLSLQNEVTIVDILPSKVDKINNGLSPIQDEYIEYYLKSKQLSIKATLDSKAAYKEAELVIIATPTNYNSRINYFDTQHVETVIKEVLSVNSHATLIIKSTIPIGFITEMRQKFQTDRIIFSPEFLRESKALYDNLYPSRIIVSCEENDSPKVKADAEKFALLLKSAAKKNNVPVLIMGASEAEAVKLFANTYLALRVAYFNELDTYAESRKLNSHMIIQGISYDDRIGMHYNNPSFGYGGYCLPKDTKQLLANYNNIPQTLIEAIVSSNNVRKSYIAKQIINVLKEQESPVKVVGVYRLIMKSNSDNFRESAIKDVIDILKSKDIKIIIYEPMLNKLESEDQSVLVNDLENFKKQANIIVTNRYDNELQDVKNKVYSRDIFGRD train_WT_idx000553 train +1,6-hexanediol O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MVKICCIGAGYVGGPTMAVIALKCPDVEVAVVDISVPRINAWNSDTLPIYEPGLDDVVKQCRGKNLFFSTDVEKHVREADIVFVSVNTPTKTRGLGAGKAADLTYWESAARMIADVSVSDKIVVEKSTVPVKTAEAIEKILTHNSKGIKFQILSNPEFLAEGTAIKDLFNPDRVLIGGRETPEGFKAVQTLKNVYAHWVPEGQIITTNLWSAELSKLAANAFLAQRISSVNAMSALCEATGADVTQVSYAVGTDSRIGPKFLNSSVGFGGSCFQKDILNLVYICECNGLPEVAEYWKQVIKINDYQKSRFVNRVVSSMFNSVSNKKIAVLGFAFKKDTGDTRETPAIDVCKGLLEDKARLSIYDPQVTEDQIQRDLSMNKFDWDHPLHLQPMSPTTVKQVTVTWDAYEATKDAHGICIMTEWDEFKNLDFQKIFDNMQKPAFVFDGRNIMNLQKLREIGFIVYSIGKPLDDWLKDMPAVA train_WT_idx000554 train +octane-1,8-diol O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MVKICCIGAGYVGGPTMAVIALKCPDIEVAVVDISVPRINAWNSDQLPIYEPGLDDIVKQCRGKNLFFSTDVEKHVREADIVFVSVNTPTKTTGLGAGKAADLTYWESAARMIADVSVSDKIVVEKSTVPVKTAEAIEKILMHNSKGIKFQILSNPEFLAEGTAIADLFNPDRVLIGGRETPEGFKAVQTLKEVYANWVPEGQIITTNLWSAELSKLAANAFLAQRISSVNAMSALCESTGADVTQVSYAVGTDSRIGSKFLNASVGFGGSCFQKDILNLVYICQCNGLPEVAEYWKQVIKINDYQKNRFVNRIVSSMFNTVSNKKVAILGFAFKKDTGDTRETPAIDVCKGLLGDKAQISIYDPQVTEEQIQRDLSMKKFDWDHPLHLQPMSPTTVKQVSVTWDAYEATKDAHAVCVLTEWDEFKSLDYQKIFDNMQKPAFIFDGRNIMNVNKLREIGFIVYSIGKPLDPWLKDMPAFV train_WT_idx000555 train +s-(hydroxymethyl)glutathione N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSFNTLIDWNSCSPEQQRALLTRPAISASDSITRTVSDILDNVKTRGDDALREYSAKFDKTEVTALRVTPEEIAAAGARLSDELKQAMTAAVKNIETFHSAQTLPPVDVETQPGVRCQQVTRPVSSVGLYIPGGSAPLFSTVLMLATPARIAGCQKVVLCSPPPIADEILYAAQLCGVQEIFNVGGAQAIAALAFGSESVPKVDKIFGPGNAFVTEAKRQVSQRLDGAAIDMPAGPSEVLVIADSGATPDFVASDLLSQAEHGPDSQVILLTPDADIARKVAEAVERQLAELPRADTARQALSASRLIVTKDLAQCVAISNQYGPEHLIIQTRNARDLVDAITSAGSVFLGDWSPESAGDYASGTNHVLPTYGYTATCSSLGLADFQKRMTVQELSKAGFSALASTIETLAAAERLTAHKNAVTLRVNALKEQA train_WT_idx000558 train +12-hydroxydodecanoic acid C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 MSSRQPFVRLNDGHCIPALGFGTYKPIEVPKSKSLEAANLAIGVGYRHIDTAYAYQIEEEIGQAIQSNIKAGIVKREDMFITTKLWCTCFQPELVRPSLEKSLKKLQLEHVDLFIMHYPVPMKAGDNDFPLDEQGKLLLDTVDFCATWEALEKCKDAGLVKSIGVSNFNHRQLERILNKPGLKYKPVCNQVECHVYNNQSKLLDYCKSKDIVLVAFGALGTQRYKEWVDQDSPVLLNDPVLCGVAKKNKRSPALIALRYLVQRGVVPLAQSFYESEMKENLQVFEFQLSPEDMKILDGLNKNFRYLPAQFFADHPEYPFSEEY train_WT_idx000561 train +1-butanol C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 MDSKHQCVKLNDGHFMPVLGFGTYAPPEVPRSKALEVTKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSTFHRPELVRPALENSLKKAQLDYVDLYLIHSPMSLKPGEELSPTDENGKVIFDIVDLCTTWEAMEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNRSKLLDFCKSKDIVLVAYSALGSQRDKRWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTAEDMKAIDGLDRNLHYFNSDSFASHPNYPYSDEY train_WT_idx000563 train +acetone C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 MDSKHQCVKLNDGHFMPVLGFGTYAPPEVPRSKALEVTKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSTFHRPELVRPALENSLKKAQLDYVDLYLIHSPMSLKPGEELSPTDENGKVIFDIVDLCTTWEAMEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNRSKLLDFCKSKDIVLVAYSALGSQRDKRWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTAEDMKAIDGLDRNLHYFNSDSFASHPNYPYSDEY train_WT_idx000564 train +nadh N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 METYAVFGNPIAHSKSPFIHQQFAQQLNIEHPYGRVLAPINDFINTLNAFFSAGGKGANVTVPFKEEAFARADELTERAALAGAVNTLMRLEDGRLLGDNTDGVGLLSDLERLSFIRPGLRILLIGAGGASRGVLLPLLSLDCAVTITNRTVSRAEELAKLFAHTGSIQALSMDELEGHEFDLIINATSSGISGDIPAIPSSLIHPGIYCYDMFYQKGKTPFLAWCEQRGSKRNADGLGMLVAQAAHAFLLWHGVLPDVEPVIKQLQEELSA train_WT_idx000565 train +nadh N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAASSTNARLTNPPRLLSKPRLSPTSVANLRFPAADFSTRFFADSSSPRLRSVPFPVVFSDQRRRRSMEPSNVYVASNSTEMEIGSHDIVKNPSLICAPVMADSIDKMVIETSKAHELGADLVEIRLDWLKDFNPLEDLKTIIKKSPLPTLFTYRPKWEGGQYEGDENERRDVLRLAMELGADYIDVELQVASEFIKSIDGKKPGKFKVIVSSHNYQNTPSVEDLDGLVARIQQTGADIVKIATTAVDIADVARMFHITSKAQVPTIGLVMGERGLMSRILCSKFGGYLTFGTLDSSKVSAPGQPTIKDLLDLYNFRRIGPDTKVYGIIGKPVSHSKSPIVHNQAFKSVDFNGVYVHLLVDNLVSFLQAYSSSDFAGFSCTIPHKEAALQCCDEVDPLAKSIGAVNTILRRKSDGKLLGYNTDCIGSISAIEDGLRSSGDPSSVPSSSSPLASKTVVVIGAGGAGKALAYGAKEKGAKVVIANRTYERALELAEAIGGKALSLTDLDNYHPEDGMVLANTTSMGMQPNVEETPISKDALKHYALVFDAVYTPRITRLLREAEESGAITVSGSEMFVRQAYEQFEIFTGLPAPKELYWQIMSKY train_WT_idx000566 train +nad+ O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1 MAASSTNARLTNPPRLLSKPRLSPTSVANLRFPAADFSTRFFADSSSPRLRSVPFPVVFSDQRRRRSMEPSNVYVASNSTEMEIGSHDIVKNPSLICAPVMADSIDKMVIETSKAHELGADLVEIRLDWLKDFNPLEDLKTIIKKSPLPTLFTYRPKWEGGQYEGDENERRDVLRLAMELGADYIDVELQVASEFIKSIDGKKPGKFKVIVSSHNYQNTPSVEDLDGLVARIQQTGADIVKIATTAVDIADVARMFHITSKAQVPTIGLVMGERGLMSRILCSKFGGYLTFGTLDSSKVSAPGQPTIKDLLDLYNFRRIGPDTKVYGIIGKPVSHSKSPIVHNQAFKSVDFNGVYVHLLVDNLVSFLQAYSSSDFAGFSCTIPHKEAALQCCDEVDPLAKSIGAVNTILRRKSDGKLLGYNTDCIGSISAIEDGLRSSGDPSSVPSSSSPLASKTVVVIGAGGAGKALAYGAKEKGAKVVIANRTYERALELAEAIGGKALSLTDLDNYHPEDGMVLANTTSMGMQPNVEETPISKDALKHYALVFDAVYTPRITRLLREAEESGAITVSGSEMFVRQAYEQFEIFTGLPAPKELYWQIMSKY train_WT_idx000567 train +nadph O=C(CO)COP(=O)(O)O MYTSFHRIDLPRTIVVGGGVLDKAGGYVSGVAQRGSYVLVVSGPTVSSKYFERLRASLEAEGLTVGLKIIRDATVETAEEVAREALESRIEVVAGLGGGKSIDVAKYASKRAGSVFVSIPTVASHDGITSPFSSLKGFDKPISRPAKAPEAIIIDVDVIAEAPRRYNIAGFGDLIGKYTAVLDWRLAHKLRLEYYGEYAASLALLSAKHVSQYAEEIALGTREGYRVLLEALVSSGVSMCIAGSTRPASGSEHLFAHALHIVARNKPLHGEAVGVGTIMMAYLHGKNWRRIRGLLKTVGAPTNAKELGVEDDEVVEALTIAARIRPERYTILGEKGLTREAAEALARKTGVI train_WT_idx000568 train +nadph O=C(CO)COP(=O)(O)O MNRIAADVQRAFENAGEKTLPIKVEEIVLGKQAADSLLDYVKRKNNQHIVLVCDANTHRIAGIDLENRLNQEGFQAECLIIPENEAGDVTADERSLIHVLIHTKQPTDVMIAVGSGTIHDIVRFAAFQRDLPFISYPTAPSVDGFTSAGAPIILYGTKTTIQTKAPSALFADLDLLKAAPQSMVAAGFGDMLGKITSLADWEISRHLAGEPYSPAGAKIVQEALAACIEHTEDIAMKTETGIRVLMESLLVSGLVMLALDHSRPASGGEHHISHWIEMELMEKKRPQILHGAKVGCAAVLLTDTYRKLAQDDGLNEFSPSRREAIQSAYQTLPRGEVLADWLRSAGGPAYFDEIGVGQDSVKNAFRHAHTLRDRCTGLRIINENKTLINHGLYE train_WT_idx000570 train +nadph O=P(O)(O)OC[C@@H](O)CO MNRIAADVQRAFENAGEKTLPIKVEEIVLGKQAADSLLDYVKRKNNQHIVLVCDANTHRIAGIDLENRLNQEGFQAECLIIPENEAGDVTADERSLIHVLIHTKQPTDVMIAVGSGTIHDIVRFAAFQRDLPFISYPTAPSVDGFTSAGAPIILYGTKTTIQTKAPSALFADLDLLKAAPQSMVAAGFGDMLGKITSLADWEISRHLAGEPYSPAGAKIVQEALAACIEHTEDIAMKTETGIRVLMESLLVSGLVMLALDHSRPASGGEHHISHWIEMELMEKKRPQILHGAKVGCAAVLLTDTYRKLAQDDGLNEFSPSRREAIQSAYQTLPRGEVLADWLRSAGGPAYFDEIGVGQDSVKNAFRHAHTLRDRCTGLRIINENKTLINHGLYE train_WT_idx000571 train +xylitol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MYTSFHRIDLPRTIVVGGGVLDKAGGYVSGVAQRGSYVLVVSGPTVSSKYFERLRASLEAEGLTVGLKIIRDATVETAEEVAREALESRIEVVAGLGGGKSIDVAKYASKRAGSVFVSIPTVASHDGITSPFSSLKGFDKPISRPAKAPEAIIIDVDVIAEAPRRYNIAGFGDLIGKYTAVLDWRLAHKLRLEYYGEYAASLALLSAKHVSQYAEEIALGTREGYRVLLEALVSSGVSMCIAGSTRPASGSEHLFAHALHIVARNKPLHGEAVGVGTIMMAYLHGKNWRRIRGLLKTVGAPTNAKELGVEDDEVVEALTIAARIRPERYTILGEKGLTREAAEALARKTGVI train_WT_idx000572 train +xylitol O=P(O)(O)OC[C@@H](O)CO MYTSFHRIDLPRTIVVGGGVLDKAGGYVSGVAQRGSYVLVVSGPTVSSKYFERLRASLEAEGLTVGLKIIRDATVETAEEVAREALESRIEVVAGLGGGKSIDVAKYASKRAGSVFVSIPTVASHDGITSPFSSLKGFDKPISRPAKAPEAIIIDVDVIAEAPRRYNIAGFGDLIGKYTAVLDWRLAHKLRLEYYGEYAASLALLSAKHVSQYAEEIALGTREGYRVLLEALVSSGVSMCIAGSTRPASGSEHLFAHALHIVARNKPLHGEAVGVGTIMMAYLHGKNWRRIRGLLKTVGAPTNAKELGVEDDEVVEALTIAARIRPERYTILGEKGLTREAAEALARKTGVI train_WT_idx000573 train +xylitol CC(=O)[C@@H](O)[C@H](O)COP(=O)(O)O MKQLTILGSTGSIGCSTLDVVRHNPEHFRVVALVAGKNVTRMVEQCLEFSPRYAVMDDEASAKLLKTMLQQQGSRTEVLSGQQAACDMAALEDVDQVMAAIVGAAGLLPTLAAIRAGKTILLANKESLVTCGRLFMDAVKQSKAQLLPVDSEHNAIFQSLPQPIQHNLGYADLEQNGVVSILLTGSGGPFRETPLRDLATMTPDQACRHPNWSMGRKISVDSATMMNKGLEYIEARWLFNASASQMEVLIHPQSVIHSMVRYQDGSVLAQLGEPDMRTPIAHTMAWPNRVNSGVKPLDFCKLSALTFAAPDYDRYPCLKLAMEAFEQGQAATTALNAANEITVAAFLAQQIRFTDIAALNLSVLEKMDMREPQCVDDVLSVDANAREVARKEVMRLAS train_WT_idx000574 train +xylitol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MKQLTILGSTGSIGCSTLDVVRHNPEHFRVVALVAGKNVTRMVEQCLEFSPRYAVMDDEASAKLLKTMLQQQGSRTEVLSGQQAACDMAALEDVDQVMAAIVGAAGLLPTLAAIRAGKTILLANKESLVTCGRLFMDAVKQSKAQLLPVDSEHNAIFQSLPQPIQHNLGYADLEQNGVVSILLTGSGGPFRETPLRDLATMTPDQACRHPNWSMGRKISVDSATMMNKGLEYIEARWLFNASASQMEVLIHPQSVIHSMVRYQDGSVLAQLGEPDMRTPIAHTMAWPNRVNSGVKPLDFCKLSALTFAAPDYDRYPCLKLAMEAFEQGQAATTALNAANEITVAAFLAQQIRFTDIAALNLSVLEKMDMREPQCVDDVLSVDANAREVARKEVMRLAS train_WT_idx000575 train +nadp+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 VLVGSGMIGGVMATLIVQKNLGDVVMFDIVKNMPLGKALDTSHTNVMAYSNCQVTGSNTYEDLKGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNYCPNAFIIVVTNPADVMVQLLHQHSGVSKNKIVGLGGVLDTSRLKYYISQKLNVCPRDVNAHIVGAHGNKMVVLKRYITVGGIPLQEFINNKKITDAELDAIFDRTVNTALEIVNYHASPYVAPAAAIIEMAESYLKDLKKVLICSTLLEGQYGHTGVFGGTPLVLGCNGVEQVFELQLNAEEKKMFDDAI train_WT_idx000578 train +nadp+ CC(=O)C(=O)[O-] VLVGSGMIGGVMATLIVQKNLGDVVMFDIVKNMPYGKALDTSHMNVMAYSNCKVTGSNSYEDLKGADVVIVTAGFTKVPGKSDKEWNRDDLLPLNNKIMIEIGGHVKNYCPNAFIIVVTNPVDVMVQLLHKHSGVPKNKIVGLGGVLDTSRLKYYISQKLNVCPRDVNALIVAAHGNKMVPLKRYITVGGIPLQEFINNKKITDAELDAIFDRTVNTALEIVNLHASPYVAPAAAIIEMAESYIKDLKKVLICSTLLEGQYGHSDIFGGTPLVLGANGVEQVIELQLNSEEKKKFDEAI train_WT_idx000579 train +dimethylglyoxal CC(=O)Oc1c(-c2c(C)cc3c(C(C)C)c(O)c(O)c(C#N)c3c2OC(C)=O)c(C)cc2c(C(C)C)c(O)c(O)c(C#N)c12 VLVGSGMIGGVMATLIVQKNLGDVVMFDVVKNMPQGKALDTSHSNVMAYSNCKVTGSNSYDDLKGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNLCPNAFIIVVTNPVDVMVQLLFEHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNALIVGAHGNKMVLLKRYITVGGIPLQEFINNKKITDEEVEGIFDRTVNTALEIVNLLASPYVAPAAAIIEMAESYLKDIKKVLVCSTLLEGQYGHSNIFGGTPLVIGGTGVEQVIELQLNAEEKTKFDEAV train_WT_idx000580 train +1,4-dibromo-2,3-butanedione C[C@H](O)C(=O)[O-] MAPKAKIVLVGSGMIGGVMATLIVQKNLGDVVLFDIVKNMPHGKALDTSHTNVMAYSNCKVSGSNTYDDLAGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKKNCPNAFIIVVTNPVDVMVQLLHQHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNAHIVGAHGNKMVLLKRYITVGGIPLQEFINNKLISDAELEAIFDRTVNTALEIVNLHASPYVAPAAAIIEMAESYLKDLKKVLICSTLLEGQYGHSDIFGGTPVVLGANGVEQVIELQLNSEEKAKFDEAIAETKRMKALA train_WT_idx000582 train +2,3-pentanedione C[C@H](O)C(=O)[O-] LLVYDNLLLNDKNEMNKDSSYDKKTNALDNYKNDSTIDMEKK train_WT_idx000583 train +2,3-pentanedione C[C@H](O)C(=O)[O-] VLVGSGMIGGVMATLIVQKNLGDVVMFDIVKNMPLGKALDTSHTNVMAYSNCQVTGSNTYEDLKGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNYCPNAFIIVVTNPADVMVQLLHQHSGVSKNKIVGLGGVLDTSRLKYYISQKLNVCPRDVNAHIVGAHGNKMVVLKRYITVGGIPLQEFINNKKITDAELDAIFDRTVNTALEIVNYHASPYVAPAAAIIEMAESYLKDLKKVLICSTLLEGQYGHTGVFGGTPLVLGCNGVEQVFELQLNAEEKKMFDDAI train_WT_idx000584 train +2,3-pentanedione C[C@H](O)C(=O)[O-] VLVGSGMIGGVMATLIVQKNLGDVVMFDVVKNMPQGKALDTSHSNVMAYSNCKVTGSNSYDDLKGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNLCPNAFIIVVTNPVDVMVQLLFEHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNALIVGAHGNKMVLLKRYITVGGIPLQEFINNKKITDEEVEGIFDRTVNTALEIVNLLASPYVAPAAAIIEMAESYLKDIKKVLVCSTLLEGQYGHSNIFGGTPLVIGGTGVEQVIELQLNAEEKTKFDEAV train_WT_idx000585 train +2,3-hexanedione C[C@H](O)C(=O)[O-] MTPKPKIVLVGSGMIGGVMATLIVQKNLGDVVMFDVVKNMPQGKALDTSHSNVMAYSNCKVTGSNSYDDLKGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNLCPNAFIIVVTNPVDVMVQLLFEHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNALIVGAHGNKMVLLKRYITVGGIPLQEFINNKKITDEEVEGIFDRTVNTALEIVNLLASPYVAPAAAIIEMAESYLKDIKKVLVCSTLLEGQYGHSNIFGGTPLVIGGTGVEQVIELQLNAEEKTKFDEAVAETKRMKALI train_WT_idx000586 train +2,3-hexanedione N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAPKAKIVLVGSGMIGGVMATLIVQKNLGDVVLFDIVKNMPHGKALDTSHTNVMAYSNCKVSGSNTYDDLAGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKKNCPNAFIIVVTNPVDVMVQLLHQHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNAHIVGAHGNKMVLLKRYITVGGIPLQEFINNKLISDAELEAIFDRTVNTALEIVNLHASPYVAPAAAIIEMAESYLKDLKKVLICSTLLEGQYGHSDIFGGTPVVLGANGVEQVIELQLNSEEKAKFDEAIAETKRMKALA train_WT_idx000587 train +2,3-hexanedione N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 VLVGSGMIGGVMATLIVQKNLGDVVMFDIVKNMPYGKALDTSHMNVMAYSNCKVTGSNSYEDLKGADVVIVTAGFTKVPGKSDKEWNRDDLLPLNNKIMIEIGGHVKNYCPNAFIIVVTNPVDVMVQLLHKHSGVPKNKIVGLGGVLDTSRLKYYISQKLNVCPRDVNALIVAAHGNKMVPLKRYITVGGIPLQEFINNKKITDAELDAIFDRTVNTALEIVNLHASPYVAPAAAIIEMAESYIKDLKKVLICSTLLEGQYGHSDIFGGTPLVLGANGVEQVIELQLNSEEKKKFDEAI train_WT_idx000588 train +3,4-hexanedione N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MTPKPKIVLVGSGMIGGVMATLIVQKNLGDVVMFDVVKNMPQGKALDTSHSNVMAYSNCKVTGSNSYDDLKGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNLCPNAFIIVVTNPVDVMVQLLFEHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNALIVGAHGNKMVLLKRYITVGGIPLQEFINNKKITDEEVEGIFDRTVNTALEIVNLLASPYVAPAAAIIEMAESYLKDIKKVLVCSTLLEGQYGHSNIFGGTPLVIGGTGVEQVIELQLNAEEKTKFDEAVAETKRMKALI train_WT_idx000590 train +3,4-hexanedione N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 LLVYDNLLLNDKNEMNKDSSYDKKTNALDNYKNDSTIDMEKK train_WT_idx000591 train +2,3-heptanedione N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 VLVGSGMIGGVMATLIVQKNLGDVVMFDIVKNMPYGKALDTSHMNVMAYSNCKVTGSNSYEDLKGADVVIVTAGFTKVPGKSDKEWNRDDLLPLNNKIMIEIGGHVKNYCPNAFIIVVTNPVDVMVQLLHKHSGVPKNKIVGLGGVLDTSRLKYYISQKLNVCPRDVNALIVAAHGNKMVPLKRYITVGGIPLQEFINNKKITDAELDAIFDRTVNTALEIVNLHASPYVAPAAAIIEMAESYIKDLKKVLICSTLLEGQYGHSDIFGGTPLVLGANGVEQVIELQLNSEEKKKFDEAI train_WT_idx000593 train +isatin N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 VLVGSGMIGGVMATLIVQKNLGDVVMFDVVKNMPQGKALDTSHSNVMAYSNCKVTGSNSYDDLKGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNLCPNAFIIVVTNPVDVMVQLLFEHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNALIVGAHGNKMVLLKRYITVGGIPLQEFINNKKITDEEVEGIFDRTVNTALEIVNLLASPYVAPAAAIIEMAESYLKDIKKVLVCSTLLEGQYGHSNIFGGTPLVIGGTGVEQVIELQLNAEEKTKFDEAV train_WT_idx000594 train +1-phenyl-1,2-propanedione N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MTPKPKIVLVGSGMIGGVMATLIVQKNLGDVVMFDVVKNMPQGKALDTSHSNVMAYSNCKVTGSNSYDDLKGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNLCPNAFIIVVTNPVDVMVQLLFEHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNALIVGAHGNKMVLLKRYITVGGIPLQEFINNKKITDEEVEGIFDRTVNTALEIVNLLASPYVAPAAAIIEMAESYLKDIKKVLVCSTLLEGQYGHSNIFGGTPLVIGGTGVEQVIELQLNAEEKTKFDEAVAETKRMKALI train_WT_idx000595 train +1-phenyl-1,2-propanedione CC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAPKAKIVLVGSGMIGGVMATLIVQKNLGDVVLFDIVKNMPHGKALDTSHTNVMAYSNCKVSGSNTYDDLAGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKKNCPNAFIIVVTNPVDVMVQLLHQHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNAHIVGAHGNKMVLLKRYITVGGIPLQEFINNKLISDAELEAIFDRTVNTALEIVNLHASPYVAPAAAIIEMAESYLKDLKKVLICSTLLEGQYGHSDIFGGTPVVLGANGVEQVIELQLNSEEKAKFDEAIAETKRMKALA train_WT_idx000596 train +propioin CC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 VLVGSGMIGGVMATLIVQKNLGDVVMFDIVKNMPLGKALDTSHTNVMAYSNCQVTGSNTYEDLKGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNYCPNAFIIVVTNPADVMVQLLHQHSGVSKNKIVGLGGVLDTSRLKYYISQKLNVCPRDVNAHIVGAHGNKMVVLKRYITVGGIPLQEFINNKKITDAELDAIFDRTVNTALEIVNYHASPYVAPAAAIIEMAESYLKDLKKVLICSTLLEGQYGHTGVFGGTPLVLGCNGVEQVFELQLNAEEKKMFDDAI train_WT_idx000598 train +acetoin CC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 VLVGSGMIGGVMATLIVQKNLGDVVMFDVVKNMPQGKALDTSHSNVMAYSNCKVTGSNSYDDLKGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNLCPNAFIIVVTNPVDVMVQLLFEHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNALIVGAHGNKMVLLKRYITVGGIPLQEFINNKKITDEEVEGIFDRTVNTALEIVNLLASPYVAPAAAIIEMAESYLKDIKKVLVCSTLLEGQYGHSNIFGGTPLVIGGTGVEQVIELQLNAEEKTKFDEAV train_WT_idx000599 train +acetoin CC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MTPKPKIVLVGSGMIGGVMATLIVQKNLGDVVMFDVVKNMPQGKALDTSHSNVMAYSNCKVTGSNSYDDLKGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNLCPNAFIIVVTNPVDVMVQLLFEHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNALIVGAHGNKMVLLKRYITVGGIPLQEFINNKKITDEEVEGIFDRTVNTALEIVNLLASPYVAPAAAIIEMAESYLKDIKKVLVCSTLLEGQYGHSNIFGGTPLVIGGTGVEQVIELQLNAEEKTKFDEAVAETKRMKALI train_WT_idx000600 train +acetoin N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MKNNGGARVVVIGAGFVGASYVFALMNQGIADEIVLIDANESKAIGDAMDFNHGKVFAPKPVDIWHGDYDDCRDADLVVICAGANQKPGETRLDLVDKNIAIFRSIVESVMASGFQGLFLVATNPVDILTYATWKFSGLPHERVIGSGTILDTARFRFLLGEYFSVAPQNVHAYIIGEHGDTELPVWSQAYIGVMPIRKLVESKGEEAQKDLERIFVNVRDAAYQIIEKKGATYYGIAMGLARVTRAILHNENAILTVSAYLDGLYGERDVYIGVPAVINRNGIREVIEIELNDDEKNRFHHSAATLKSVLARAFTR train_WT_idx000602 train +acetoin N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MATLKEKLMTPVAAASAVPSSKITVVGVGQVGMACAVSILGKGLCDELALVDVLEDKLKGEMMDLQHGSLFLQTHKIVADKDYAVTANSKIVVVTAGVRQQEGESRLNLVQRNVGVFKGIIPQIVKYSPNCTILVVSNPVDILTYVTWKLSGLPKHRVIGSGCNLDTARFRYLMAERLGIHPTSCHGWILGEHGDSSVAVWSGVNVAGVSLQELNPAMGTDKDSENWKEVHKQVVESAYEVIRLKGYTNWAIGLSVAELCETMLKNLCRVHSVSTLVKGTYGIENDVFLSLPCVLSASGLTSVINQKLKDDEVAQLKKSADTLWSIQKDLKDM train_WT_idx000604 train +acetoin N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MATLKDKLIGHLATSQEPRSYNKITVVGVGAVGMACAISILMKDLADEVALVDVMEDKLKGEMMDLQHGSLFLHTAKIVSGKDYSVSAGSKLVVITAGARQQEGESRLNLVQRNVNIFKFIIPDIVKHSPDCIILVVSNPVDVLTYVAWKLSGLPMHRIIGSGCNLDSARFRYLMGERLGVHSSSCHGWVIGEHGDSSVPVWSGMNVAGVSLKELHPELGTDKDKENWKKLHKDVVDSAYEVIKLKGYTSWAIGLSVADLAETIMKNLCRVHPVSTMVKDFYGIKNDVFLSLPCVLDNHGISNIVKMKLKPDEEQQLQKSATTLWDIQKDLKF train_WT_idx000605 train +acetoin CC(=O)C(=O)[O-] MSLKDHLIHNVHKEEHAHAHNKISVVGVGAVGMACAISILMKDLADELTLVDVVEDKLKGEMLDLQHGSLFLKTPKIISGKDYSVTAHSKLVIVTAGARQQEGESRLNLVQRNVNIFKFIIPNVVKYSPDCKLLIVSNPVDILTYVAWKISGFPKHRVIGSGCNLDSARFRHLMGERLGIHPLSCHGWIVGEHGDSSVPVWSGVNVAGVSLKALHPDMGTDADKEHWKEVHKQVVDSAYEVIKLKGYTSWAIGLSVADLAETIMKNLRRVHPISTAVKGMHGIKDDVFLSVPCVLGSSGITDVVKMILKPDEEEKIKKSADTLWGIQKELQF train_WT_idx000606 train +acetoin CC(=O)C(=O)[O-] MATLKEKLIAPVAEEETRIPNNKITVVGVGQVGMACAISILGKSLTDELALVDVLEDKLKGEMMDLQHGSLFLQTPKIVADKDYSVTANSKIVVVTAGVRQQEGESRLNLVQRNVNVFKFIIPQIVKYSPDCIIIVVSNPVDILTYVTWKLSGLPKHRVIGSGCNLDSARFRYLMAEKLGIHPSSCHGWILGEHGDSSVAVWSGVNVAGVSLQELNPEMGTDNDSENWKEVHKMVVESAYEVIKLKGYTNWAIGLSVADLIESMLKNLSRIHPVSTMVKGMYGIENEVFLSLPCILNARGLTSVINQKLKDEEVAQLKKSADTLWGIQKDLKDL train_WT_idx000607 train +acetoin O=C(O)CCC(=O)C(=O)O MKNNGGARVVVIGAGFVGASYVFALMNQGIADEIVLIDANESKAIGDAMDFNHGKVFAPKPVDIWHGDYDDCRDADLVVICAGANQKPGETRLDLVDKNIAIFRSIVESVMASGFQGLFLVATNPVDILTYATWKFSGLPHERVIGSGTILDTARFRFLLGEYFSVAPQNVHAYIIGEHGDTELPVWSQAYIGVMPIRKLVESKGEEAQKDLERIFVNVRDAAYQIIEKKGATYYGIAMGLARVTRAILHNENAILTVSAYLDGLYGERDVYIGVPAVINRNGIREVIEIELNDDEKNRFHHSAATLKSVLARAFTR train_WT_idx000608 train +methylglyoxal O=C(O)CCCC(=O)C(=O)O MKNNGGARVVVIGAGFVGASYVFALMNQGIADEIVLIDANESKAIGDAMDFNHGKVFAPKPVDIWHGDYDDCRDADLVVICAGANQKPGETRLDLVDKNIAIFRSIVESVMASGFQGLFLVATNPVDILTYATWKFSGLPHERVIGSGTILDTARFRFLLGEYFSVAPQNVHAYIIGEHGDTELPVWSQAYIGVMPIRKLVESKGEEAQKDLERIFVNVRDAAYQIIEKKGATYYGIAMGLARVTRAILHNENAILTVSAYLDGLYGERDVYIGVPAVINRNGIREVIEIELNDDEKNRFHHSAATLKSVLARAFTR train_WT_idx000609 train +nadph [Co+2] MTAAAGNKDHQKVILVGDGAVGSSYAFALVTQNIAQEVGIIDINVPKTEGDALDLSHALAFTSPKKIYAATYDDCHDADLVVLTAGAPQKPGETRLDLVHKNLKINKEIVTTIVDSGFNGIFLVAANPVDILTYSTWKFSGFPKERVIGSGTSLDSARFRQAIAELVDVDARNVHAYILGEHGDTEFPVWSHANVAGLQIYEWVKNNPDVDEEAMVNLFFNVRDAAYTIIEKKGATFYGIAVALARITKAILNDENSVLPLSVYLEGEYGQNDIYIGAPAIINRQGVKQVIEIPLTDAEQEKMEASASALKEVIETAFAKFEAEEAK train_WT_idx000611 train +nadh N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MTAAAGNKDHQKVILVGDGAVGSSYAFALVTQNIAQEVGIIDINVPKTEGDALDLSHALAFTSPKKIYAATYDDCHDADLVVLTAGAPQKPGETRLDLVHKNLKINKEIVTTIVDSGFNGIFLVAANPVDILTYSTWKFSGFPKERVIGSGTSLDSARFRQAIAELVDVDARNVHAYILGEHGDTEFPVWSHANVAGLQIYEWVKNNPDVDEEAMVNLFFNVRDAAYTIIEKKGATFYGIAVALARITKAILNDENSVLPLSVYLEGEYGQNDIYIGAPAIINRQGVKQVIEIPLTDAEQEKMEASASALKEVIETAFAKFEAEEAK train_WT_idx000613 train +nadh N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MKVFNKKVAIIGTGFVGTSIAYSMINQGIANELILVDIDKAKSEGEAIDLLDGVSWGQENVNVWAGDYQDCQDADIVVITAGANQKPGQSRLDLVSINAEIMKTIVNNIMKSGFDGILVIASNPVDVLTYVAWQASGLPVSRVIGTGTTLDTTRFRKELSQRLAIDPRNVHGYIIGEHGDSEVAVWSHTMIGTKPILEIVDTTERLTSDDLPIISDKVKNTAYEIIDRKQATYYGIGMSTARIVKAILNNEQAILPVSAYLDGQYGQQDVFTGIPAVVGNQGVTDIIELNLNAAEKELFQKSVTQLKQVMASLQPNA train_WT_idx000614 train +nadh CC(=O)C(=O)[O-] MTGTVSRRKKIAMIGSGMIGGTMGYLCVLRELADVVLFDVVTGMPEGKALDDSQATSIADTNVSVTSANQYEKIAGSDVVIITAGLTKVPGKSDKEWSRNDLLPFNAKIIREVAQGVKKYCPLAFVIVVTNPLDCMVKCFHEASGLPKNMVCGMANVLDSARFRRFIADQLEISPRDIQATVIGTHGDHMLPLARYVTVSGFPLREFIKKGKMTEAKLAEIVERTKKAGGEIVRLLGQGSAYYAPALSAITMAQAFLKDEKRVLPCSVYCQGEYGLHDMFIGLPAVIGGGGIEQVIELELTHEEQECFRKSVDDVVELNKSLAALG train_WT_idx000615 train +nadh N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MTGTVSRRKKIAMIGSGMIGGTMGYLCVLRELADVVLFDVVTGMPEGKALDDSQATSIADTNVSVTSANQYEKIAGSDVVIITAGLTKVPGKSDKEWSRNDLLPFNAKIIREVAQGVKKYCPLAFVIVVTNPLDCMVKCFHEASGLPKNMVCGMANVLDSARFRRFIADQLEISPRDIQATVIGTHGDHMLPLARYVTVSGFPLREFIKKGKMTEAKLAEIVERTKKAGGEIVRLLGQGSAYYAPALSAITMAQAFLKDEKRVLPCSVYCQGEYGLHDMFIGLPAVIGGGGIEQVIELELTHEEQECFRKSVDDVVELNKSLAALG train_WT_idx000616 train +nadh N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MTGTVSRRKKIAMIGSGMIGGTMGYLCVLRELADVVLFDVVTGMPEGKALDDSQATSIADTNVSVTSANQYEKIAGSDVVIITAGLTKVPGKSDKEWSRNDLLPFNAKIIREVAQGVKKYCPLAFVIVVTNPLDCMVKCFHEASGLPKNMVCGMANVLDSARFRRFIADQLEISPRDIQATVIGTHGDHMLPLARYVTVSGFPLREFIKKGKMTEAKLAEIVERTKKAGGEIVRLLGQGSAYYAPALSAITMAQAFLKDEKRVLPCSVYCQGEYGLHDMFIGLPAVIGGGGIEQVIELELTHEEQECFRKSVDDVVELNKSLAALG train_WT_idx000617 train +nadh O=C([O-])C(=O)CO MTGTVSRRKKIAMIGSGMIGGTMGYLCVLRELADVVLFDVVTGMPEGKALDDSQATSIADTNVSVTSANQYEKIAGSDVVIITAGLTKVPGKSDKEWSRNDLLPFNAKIIREVAQGVKKYCPLAFVIVVTNPLDCMVKCFHEASGLPKNMVCGMANVLDSARFRRFIADQLEISPRDIQATVIGTHGDHMLPLARYVTVSGFPLREFIKKGKMTEAKLAEIVERTKKAGGEIVRLLGQGSAYYAPALSAITMAQAFLKDEKRVLPCSVYCQGEYGLHDMFIGLPAVIGGGGIEQVIELELTHEEQECFRKSVDDVVELNKSLAALG train_WT_idx000618 train +dihydroxyacetone CCC(=O)C(=O)O MTGTVSRRKKIAMIGSGMIGGTMGYLCVLRELADVVLFDVVTGMPEGKALDDSQATSIADTNVSVTSANQYEKIAGSDVVIITAGLTKVPGKSDKEWSRNDLLPFNAKIIREVAQGVKKYCPLAFVIVVTNPLDCMVKCFHEASGLPKNMVCGMANVLDSARFRRFIADQLEISPRDIQATVIGTHGDHMLPLARYVTVSGFPLREFIKKGKMTEAKLAEIVERTKKAGGEIVRLLGQGSAYYAPALSAITMAQAFLKDEKRVLPCSVYCQGEYGLHDMFIGLPAVIGGGGIEQVIELELTHEEQECFRKSVDDVVELNKSLAALG train_WT_idx000619 train +dihydroxyacetone O=C(O)C(=O)Cc1ccccc1 MTGTVSRRKKIAMIGSGMIGGTMGYLCVLRELADVVLFDVVTGMPEGKALDDSQATSIADTNVSVTSANQYEKIAGSDVVIITAGLTKVPGKSDKEWSRNDLLPFNAKIIREVAQGVKKYCPLAFVIVVTNPLDCMVKCFHEASGLPKNMVCGMANVLDSARFRRFIADQLEISPRDIQATVIGTHGDHMLPLARYVTVSGFPLREFIKKGKMTEAKLAEIVERTKKAGGEIVRLLGQGSAYYAPALSAITMAQAFLKDEKRVLPCSVYCQGEYGLHDMFIGLPAVIGGGGIEQVIELELTHEEQECFRKSVDDVVELNKSLAALG train_WT_idx000620 train +dihydroxyacetone C[C@H](O)C(=O)[O-] MTGTVSRRKKIAMIGSGMIGGTMGYLCVLRELADVVLFDVVTGMPEGKALDDSQATSIADTNVSVTSANQYEKIAGSDVVIITAGLTKVPGKSDKEWSRNDLLPFNAKIIREVAQGVKKYCPLAFVIVVTNPLDCMVKCFHEASGLPKNMVCGMANVLDSARFRRFIADQLEISPRDIQATVIGTHGDHMLPLARYVTVSGFPLREFIKKGKMTEAKLAEIVERTKKAGGEIVRLLGQGSAYYAPALSAITMAQAFLKDEKRVLPCSVYCQGEYGLHDMFIGLPAVIGGGGIEQVIELELTHEEQECFRKSVDDVVELNKSLAALG train_WT_idx000621 train +dihydroxyacetone CC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MTGTVSRRKKIAMIGSGMIGGTMGYLCVLRELADVVLFDVVTGMPEGKALDDSQATSIADTNVSVTSANQYEKIAGSDVVIITAGLTKVPGKSDKEWSRNDLLPFNAKIIREVAQGVKKYCPLAFVIVVTNPLDCMVKCFHEASGLPKNMVCGMANVLDSARFRRFIADQLEISPRDIQATVIGTHGDHMLPLARYVTVSGFPLREFIKKGKMTEAKLAEIVERTKKAGGEIVRLLGQGSAYYAPALSAITMAQAFLKDEKRVLPCSVYCQGEYGLHDMFIGLPAVIGGGGIEQVIELELTHEEQECFRKSVDDVVELNKSLAALG train_WT_idx000622 train +dihydroxyacetone N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAPKAKIVLVGSGMIGGVMATLIVQKNLGDVVMFDIVKNMPHGKALDTSHTNVMAYSNCKVSGSNTYDDLKDADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNNCPNAFIIVVTNPVDVMVQLLHQHSGVPKNKIVGLGGVLDTSRLKYYISQKLNVCPRDVNAHIVGAHGNKMVLLKRYITVGGIPLQEFINNKKITDQELDAIFDRTINTALEIVNLHASPYVAPAAAIIEMAESYIRDLRKVLICSTLLEGQYGHKDIFAGTPLVIGGNGVEQVIELQLNADEKKKFDEAVAETSRMKALI train_WT_idx000623 train +glyceraldehyde O=C([O-])C(=O)CO MAPKAKIVLVGSGMIGGVMATLIVQKNLGDVVLFDIVKNMPHGKALDTSHTNVMAYSNCKVSGSNTYDDLAGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKKNCPNAFIIVVTNPVDVMVQLLHQHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNAHIVGAHGNKMVLLKRYITVGGIPLQEFINNKLISDAELEAIFDRTVNTALEIVNLHASPYVAPAAAIIEMAESYLKDLKKVLICSTLLEGQYGHSDIFGGTPVVLGANGVEQVIELQLNSEEKAKFDEAIAETKRMKALA train_WT_idx000624 train +glyceraldehyde CC(=O)C(=O)[O-] MATLKDQLIYNLLKEEQTPQNKITVVGVGAVGMACAISILMKDLADELALVDVIEDKLKGEMMDLQHGSLFLRTPKIVSGKDYNVTANSKLVIITAGARQQEGESRLNLVQRNVNIFKFIIPNVVKYSPNCKLLIVSNPVDILTYVAWKISGFPKNRVIGSGCNLDSARFRYLMGERLGVHPLSCHGWVLGEHGDSSVPVWSGMNVAGVSLKTLHPDLGTDKDKEQWKEVHKQVVESAYEVIKLKGYTSWAIGLSVADLAESIMKNLRRVHPVSTMIKGLYGIKDDVFLSVPCILGQNGISDLVKVTLTSEEEARLKKSADTLWGIQKELQF train_WT_idx000625 train +glyceraldehyde N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MATLKDQLIYNLLKEEQTPQNKITVVGVGAVGMACAISILMKDLADELALVDVIEDKLKGEMMDLQHGSLFLRTPKIVSGKDYNVTANSKLVIITAGARQQEGESRLNLVQRNVNIFKFIIPNVVKYSPNCKLLIVSNPVDILTYVAWKISGFPKNRVIGSGCNLDSARFRYLMGERLGVHPLSCHGWVLGEHGDSSVPVWSGMNVAGVSLKTLHPDLGTDKDKEQWKEVHKQVVESAYEVIKLKGYTSWAIGLSVADLAESIMKNLRRVHPVSTMIKGLYGIKDDVFLSVPCILGQNGISDLVKVTLTSEEEARLKKSADTLWGIQKELQF train_WT_idx000626 train +l-erythrulose O=C([O-])C(=O)CO MATLKDQLIYNLLKEEQTPQNKITVVGVGAVGMACAISILMKDLADELALVDVIEDKLKGEMMDLQHGSLFLRTPKIVSGKDYNVTANSKLVIITAGARQQEGESRLNLVQRNVNIFKFIIPNVVKYSPNCKLLIVSNPVDILTYVAWKISGFPKNRVIGSGCNLDSARFRYLMGERLGVHPLSCHGWVLGEHGDSSVPVWSGMNVAGVSLKTLHPDLGTDKDKEQWKEVHKQVVESAYEVIKLKGYTSWAIGLSVADLAESIMKNLRRVHPVSTMIKGLYGIKDDVFLSVPCILGQNGISDLVKVTLTSEEEARLKKSADTLWGIQKELQF train_WT_idx000627 train +l-erythrulose C[C@H](O)C(=O)[O-] MATLKEKLIAPVAEEEATVPNNKITVVGVGQVGMACAISILGKSLADELALVDVLEDKLKGEMMDLQHGSLFLQTPKIVADKDYSVTANSKIVVVTAGVRQQEGESRLNLVQRNVNVFKFIIPQIVKYSPDCIIIVVSNPVDILTYVTWKLSGLPKHRVIGSGCNLDSARFRYLMAEKLGIHPSSCHGWILGEHGDSSVAVWSGVNVAGVSLQELNPEMGTDNDSENWKEVHKMVVESAYEVIKLKGYTNWAIGLSVADLIESMLKNLSRIHPVSTMVKGMYGIENEVFLSLPCILNARGLTSVINQKLKDDEVAQLKKSADTLWDIQKDLKDL train_WT_idx000629 train +l-erythrulose C[C@H](O)C(=O)[O-] MATLKDQLIYNLLKEEQTPQNKITVVGVGAVGMACAISILMKDLADELALVDVIEDKLKGEMMDLQHGSLFLRTPKIVSGKDYNVTANSKLVIITAGARQQEGESRLNLVQRNVNIFKFIIPNVVKYSPNCKLLIVSNPVDILTYVAWKISGFPKNRVIGSGCNLDSARFRYLMGERLGVHPLSCHGWVLGEHGDSSVPVWSGMNVAGVSLKTLHPDLGTDKDKEQWKEVHKQVVESAYEVIKLKGYTSWAIGLSVADLAESIMKNLRRVHPVSTMIKGLYGIKDDVFLSVPCILGQNGISDLVKVTLTSEEEARLKKSADTLWGIQKELQF train_WT_idx000630 train +d-erythrose N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MATLKEKLIAPVAEEEATVPNNKITVVGVGQVGMACAISILGKSLADELALVDVLEDKLKGEMMDLQHGSLFLQTPKIVADKDYSVTANSKIVVVTAGVRQQEGESRLNLVQRNVNVFKFIIPQIVKYSPDCIIIVVSNPVDILTYVTWKLSGLPKHRVIGSGCNLDSARFRYLMAEKLGIHPSSCHGWILGEHGDSSVAVWSGVNVAGVSLQELNPEMGTDNDSENWKEVHKMVVESAYEVIKLKGYTNWAIGLSVADLIESMLKNLSRIHPVSTMVKGMYGIENEVFLSLPCILNARGLTSVINQKLKDDEVAQLKKSADTLWDIQKDLKDL train_WT_idx000631 train +d-erythrose CC(=O)C(=O)[O-] MAREEKPRKVILVGDGAVGSTFAFSMVQQGIAEELGIIDIAKEHVEGDAIDLADATPWTSPKNIYAADYPDCKDADLVVITAGAPQKPGETRLDLVNKNLKILSSIVEPVVESGFEGIFLVVANPVDILTHATWRMSGFPKDRVIGSGTSLDTGRLQKVIGKMENVDPSSVNAYMLGEHGDTEFPAWSYNNVAGVKVADWVKAHNMPESKLEDIHQEVKDMAYDIINKKGATFYGIGTASAMIAKAILNDEHRVLPLSVPMDGEYGLHDLHIGTPAVVGRKGLEQVIEMPLSDKEQELMTASADQLKKVMDKAFKETGVKVRQ train_WT_idx000632 train +d-erythrose C[C@@H](O)C(=O)O MKIIAYAVRDDERPFFDTWMKENPDVEVKLVPELLTEDNVDLAKGFDGADVYQQKDYTAEVLNKLADEGVKNISLRNVGVDNLDVPTVKARGLNISNVPAYSPNAIAELSVTQLMQLLRQTPLFNKKLAKQDFRWAPDIAKELNTMTVGVIGTGRIGRAAIDIFKGFGAKVIGYDVYRNAELEKEGMYVDTLDELYAQADVITLHVPALKDNYHMLNADAFSKMKDGAYILNFARGTLIDSEDLIKALDSGKVAGAALDTYEYETKIFNKDLEGQTIDDKVFMNLFNRDNVLITPHTAFYTETAVHNMVHVSMNSNKQFIETGKADTQVKFD train_WT_idx000634 train +d-erythrose CC(=O)C(=O)[O-] MTKIFAYAIREDEKPFLKEWEDAHKDVEVEYTDKLLTPETVALAKGADGVVVYQQLDYTAETLQALADNGITKMSLRNVGVDNIDMAKAKELGFQITNVPVYSPNAIAEHAAIQAARILRQDKAMDEKVARHDLRWAPTIGREVRDQVVGVIGTGHIGQVFMQIMEGFGAKVIAYDIFRNPELEKKGYYVDSLDDLYKQADVISLHVPDVPANVHMINDESIAKMKQDVVIVNVSRGPLVDTDAVIRGLDSGKIFGYAMDVYEGEVGIFNEDWEGKEFPDARLADLIARPNVLVTPHTAFYTTHAVRNMVVKAFDNNLELVEGKEAETPVKVG train_WT_idx000635 train +d-erythrose O=C(O)C(=O)CBr MTKIFAYAIREDEKPFLKEWEDAHKDVEVEYTDKLLTPETVALAKGADGVVVYQQLDYTAETLQALADNGITKMSLRNVGVDNIDMAKAKELGFQITNVPVYSPNAIAEHAAIQAARILRQDKAMDEKVARHDLRWAPTIGREVRDQVVGVIGTGHIGQVFMQIMEGFGAKVIAYDIFRNPELEKKGYYVDSLDDLYKQADVISLHVPDVPANVHMINDESIAKMKQDVVIVNVSRGPLVDTDAVIRGLDSGKIFGYAMDVYEGEVGIFNEDWEGKEFPDARLADLIARPNVLVTPHTAFYTTHAVRNMVVKAFDNNLELVEGKEAETPVKVG train_WT_idx000636 train +d-threose N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MTKIFAYAIREDEKPFLKEWEDAHKDVEVEYTDKLLTPETVALAKGADGVVVYQQLDYTAETLQALADNGITKMSLRNVGVDNIDMAKAKELGFQITNVPVYSPNAIAEHAAIQAARILRQDKAMDEKVARHDLRWAPTIGREVRDQVVGVIGTGHIGQVFMQIMEGFGAKVIAYDIFRNPELEKKGYYVDSLDDLYKQADVISLHVPDVPANVHMINDESIAKMKQDVVIVNVSRGPLVDTDAVIRGLDSGKIFGYAMDVYEGEVGIFNEDWEGKEFPDARLADLIARPNVLVTPHTAFYTTHAVRNMVVKAFDNNLELVEGKEAETPVKVG train_WT_idx000637 train +d-threose N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MKIIAYAVRDDERPFFDTWMKENPDVEVKLVPELLTEDNVDLAKGFDGADVYQQKDYTAEVLNKLADEGVKNISLRNVGVDNLDVPTVKARGLNISNVPAYSPNAIAELSVTQLMQLLRQTPLFNKKLAKQDFRWAPDIAKELNTMTVGVIGTGRIGRAAIDIFKGFGAKVIGYDVYRNAELEKEGMYVDTLDELYAQADVITLHVPALKDNYHMLNADAFSKMKDGAYILNFARGTLIDSEDLIKALDSGKVAGAALDTYEYETKIFNKDLEGQTIDDKVFMNLFNRDNVLITPHTAFYTETAVHNMVHVSMNSNKQFIETGKADTQVKFD train_WT_idx000638 train +d-threose O=C([O-])C(=O)CO MKIIAYAVRDDERPFFDTWMKENPDVEVKLVPELLTEDNVDLAKGFDGADVYQQKDYTAEVLNKLADEGVKNISLRNVGVDNLDVPTVKARGLNISNVPAYSPNAIAELSVTQLMQLLRQTPLFNKKLAKQDFRWAPDIAKELNTMTVGVIGTGRIGRAAIDIFKGFGAKVIGYDVYRNAELEKEGMYVDTLDELYAQADVITLHVPALKDNYHMLNADAFSKMKDGAYILNFARGTLIDSEDLIKALDSGKVAGAALDTYEYETKIFNKDLEGQTIDDKVFMNLFNRDNVLITPHTAFYTETAVHNMVHVSMNSNKQFIETGKADTQVKFD train_WT_idx000639 train +d-threose CCC(=O)C(=O)O MKIIAYAVRDDERPFFDTWMKENPDVEVKLVPELLTEDNVDLAKGFDGADVYQQKDYTAEVLNKLADEGVKNISLRNVGVDNLDVPTVKARGLNISNVPAYSPNAIAELSVTQLMQLLRQTPLFNKKLAKQDFRWAPDIAKELNTMTVGVIGTGRIGRAAIDIFKGFGAKVIGYDVYRNAELEKEGMYVDTLDELYAQADVITLHVPALKDNYHMLNADAFSKMKDGAYILNFARGTLIDSEDLIKALDSGKVAGAALDTYEYETKIFNKDLEGQTIDDKVFMNLFNRDNVLITPHTAFYTETAVHNMVHVSMNSNKQFIETGKADTQVKFD train_WT_idx000640 train +d-threose CC(=O)C(=O)[O-] MTKVFAYAIRKDEEPFLNEWKEAHKDIDVDYTDKLLTPETAKLAKGADGVVVYQQLDYTADTLQALADAGVTKMSLRNVGVDNIDMDKAKELGFQITNVPVYSPNAIAEHAAIQAARVLRQDKRMDEKMAKRDLRWAPTIGREVRDQVVGVVGTGHIGQVFMRIMEGFGAKVIAYDIFKNPELEKKGYYVDSLDDLYKQADVISLHVPDVPANVHMINDKSIAEMKDGVVIVNCSRGRLVDTDAVIRGLDSGKIFGFVMDTYEDEVGVFNKDWEGKEFPDKRLADLIDRPNVLVTPHTAFYTTHAVRNMVVKAFNNNLKLINGEKPDSPVALNKNKF train_WT_idx000641 train +d-threose O=C(O)C(=O)CBr MTKVFAYAIRKDEEPFLNEWKEAHKDIDVDYTDKLLTPETAKLAKGADGVVVYQQLDYTADTLQALADAGVTKMSLRNVGVDNIDMDKAKELGFQITNVPVYSPNAIAEHAAIQAARVLRQDKRMDEKMAKRDLRWAPTIGREVRDQVVGVVGTGHIGQVFMRIMEGFGAKVIAYDIFKNPELEKKGYYVDSLDDLYKQADVISLHVPDVPANVHMINDKSIAEMKDGVVIVNCSRGRLVDTDAVIRGLDSGKIFGFVMDTYEDEVGVFNKDWEGKEFPDKRLADLIDRPNVLVTPHTAFYTTHAVRNMVVKAFNNNLKLINGEKPDSPVALNKNKF train_WT_idx000642 train +l-threose CCC(=O)C(=O)O MTKVFAYAIRKDEEPFLNEWKEAHKDIDVDYTDKLLTPETAKLAKGADGVVVYQQLDYTADTLQALADAGVTKMSLRNVGVDNIDMDKAKELGFQITNVPVYSPNAIAEHAAIQAARVLRQDKRMDEKMAKRDLRWAPTIGREVRDQVVGVVGTGHIGQVFMRIMEGFGAKVIAYDIFKNPELEKKGYYVDSLDDLYKQADVISLHVPDVPANVHMINDKSIAEMKDGVVIVNCSRGRLVDTDAVIRGLDSGKIFGFVMDTYEDEVGVFNKDWEGKEFPDKRLADLIDRPNVLVTPHTAFYTTHAVRNMVVKAFNNNLKLINGEKPDSPVALNKNKF train_WT_idx000643 train +l-threose N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MTKVFAYAIRKDEEPFLNEWKEAHKDIDVDYTDKLLTPETAKLAKGADGVVVYQQLDYTADTLQALADAGVTKMSLRNVGVDNIDMDKAKELGFQITNVPVYSPNAIAEHAAIQAARVLRQDKRMDEKMAKRDLRWAPTIGREVRDQVVGVVGTGHIGQVFMRIMEGFGAKVIAYDIFKNPELEKKGYYVDSLDDLYKQADVISLHVPDVPANVHMINDKSIAEMKDGVVIVNCSRGRLVDTDAVIRGLDSGKIFGFVMDTYEDEVGVFNKDWEGKEFPDKRLADLIDRPNVLVTPHTAFYTTHAVRNMVVKAFNNNLKLINGEKPDSPVALNKNKF train_WT_idx000644 train +l-threose C[C@@H](O)C(=O)O MTKIFAYAIREDEKPFLKEWEDAHKDVEVEYTDKLLTPETVALAKGADGVVVYQQLDYTAETLQALADNGITKMSLRNVGVDNIDMAKAKELGFQITNVPVYSPNAIAEHAAIQAARILRQDKAMDEKVARHDLRWAPTIGREVRDQVVGVIGTGHIGQVFMQIMEGFGAKVIAYDIFRNPELEKKGYYVDSLDDLYKQADVISLHVPDVPANVHMINDESIAKMKQDVVIVNVSRGPLVDTDAVIRGLDSGKIFGYAMDVYEGEVGIFNEDWEGKEFPDARLADLIARPNVLVTPHTAFYTTHAVRNMVVKAFDNNLELVEGKEAETPVKVG train_WT_idx000645 train +l-threose O=C(O)C1(O)C[C@@H](O)C(O)[C@H](O)C1 MDVTAKYELIGLMAYPIRHSLSPEMQNKALEKAGLPFTYMAFEVDNDSFPGAIEGLKALKMRGTGVSMPNKQLACEYVDELTPAAKLVGAINTIVNDDGYLRGYNTDGTGHIRAIKESGFDIKGKTMVLLGAGGASTAIGAQGAIEGLKEIKLFNRRDEFFDKALAFAQRVNENTDCVVTVTDLADQQAFAEALASADILTNGTKVGMKPLENESLVNDISLLHPGLLVTECVYNPHMTKLLQQAQQAGCKTIDGYGMLLWQGAEQFTLWTGKDFPLEYVKQVMGFGA train_WT_idx000646 train +l-threose O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1 MDVTAKYELIGLMAYPIRHSLSPEMQNKALEKAGLPFTYMAFEVDNDSFPGAIEGLKALKMRGTGVSMPNKQLACEYVDELTPAAKLVGAINTIVNDDGYLRGYNTDGTGHIRAIKESGFDIKGKTMVLLGAGGASTAIGAQGAIEGLKEIKLFNRRDEFFDKALAFAQRVNENTDCVVTVTDLADQQAFAEALASADILTNGTKVGMKPLENESLVNDISLLHPGLLVTECVYNPHMTKLLQQAQQAGCKTIDGYGMLLWQGAEQFTLWTGKDFPLEYVKQVMGFGA train_WT_idx000648 train +d-ribulose N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MDVTAKYELIGLMAYPIRHSLSPEMQNKALEKAGLPFTYMAFEVDNDSFPGAIEGLKALKMRGTGVSMPNKQLACEYVDELTPAAKLVGAINTIVNDDGYLRGYNTDGTGHIRAIKESGFDIKGKTMVLLGAGGASTAIGAQGAIEGLKEIKLFNRRDEFFDKALAFAQRVNENTDCVVTVTDLADQQAFAEALASADILTNGTKVGMKPLENESLVNDISLLHPGLLVTECVYNPHMTKLLQQAQQAGCKTIDGYGMLLWQGAEQFTLWTGKDFPLEYVKQVMGFGA train_WT_idx000649 train +d-ribulose CCCCCO MSATEGKVITCKAAVAWEAKKPLVIEDIEVAPPKAHEVRIKITATGVCHTDAFTLSGADPEGLFPVVLGHEGAGIVESVGEGVTNFKAGDHVIALYIPQCNECKFCKSGKTNLCQKIRLTQGAGVMPEGTSRLSCKGQQLFHFMGTSTFAEYTVVADISLTKINEKAPLEKVCLLGCGISTGYGAALNTAKVEAGSTCAVWGLGAVGLAVGLGCKKAGAGKIYGIDINPDKFELAKKFGFTDFVNPKDVADKGSIQNYLIDLTDGGFDYTFECIGNVNTMRSALEATHKGWGTSVVIGVAGAGQEISTRPFQLVVGRVWKGSAFGGWRSVSDVPKLVEDYLKKDLLVDEFITHELPLSQINEAFDLMHKGESIRSIIKY train_WT_idx000650 train +d-ribulose CCCCCCCCO MSATEGKVITCKAAVAWEAKKPLVIEDIEVAPPKAHEVRIKITATGVCHTDAFTLSGADPEGLFPVVLGHEGAGIVESVGEGVTNFKAGDHVIALYIPQCNECKFCKSGKTNLCQKIRLTQGAGVMPEGTSRLSCKGQQLFHFMGTSTFAEYTVVADISLTKINEKAPLEKVCLLGCGISTGYGAALNTAKVEAGSTCAVWGLGAVGLAVGLGCKKAGAGKIYGIDINPDKFELAKKFGFTDFVNPKDVADKGSIQNYLIDLTDGGFDYTFECIGNVNTMRSALEATHKGWGTSVVIGVAGAGQEISTRPFQLVVGRVWKGSAFGGWRSVSDVPKLVEDYLKKDLLVDEFITHELPLSQINEAFDLMHKGESIRSIIKY train_WT_idx000651 train +d-ribulose N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MATQGQVITCKAAVAYEPNKPLVIEDVQVAPPQAGEVRIKILYTALCHTDAYTWSGKDPEGLFPCILGHEAAGIVESVGEGVTEVQAGDHVIPCYQAECRECKFCKSGKTNLCGKVRSATGVGIMMNDRKSRFSVNGKPIYHFMGTSTFSQYTVVHDVSVAKIDPTAPLDKVCLLGCGVPTGLGAVWNTAKVEPGSNVAIFGLGTVGLAVAEGAKTAGASRIIGIDIDSKKYETAKKFGVNEFVNPKDHDKPIQEVIVDLTDGGVDYSFECIGNVSVMRAALECCHKGWGTSVIVGVAASGQEISTRPFQLVTGRVWKGTAFGGFKSRTQVPWLVEKYMNKEIKVDEYITHNLTLGEINKAFDLLHEGTCLRCVLDTSK train_WT_idx000653 train +d-xylulose N[C@@H](CO)C(=O)O MEKSIKIGFIGLGAMGKPMAINLLKEGVTVYAFDLMEANVAAVVAQGAQACENNQKVAAASDIIFTSLPNAGIVETVMNGPGGVLSACKAGTVIVDMSSVSPSSTLKMAKVAAEKGIDYVDAPVSGGTKGAEAGTLTIMVGASEAVFEKIQPVLSVIGKDIYHVGDTGAGDAVKIVNNLLLGCNMASLAEALVLGVKCGLKPETMQEIIGKSSGRSYAMEAKMEKFIMSGDFAGGFAMDLQHKDLGLALEAGKEGNVPLPMTAMATQIFEGGRAMGLGREDMSAVIKVWEQMTGVSVSGGQ train_WT_idx000654 train +d-xylulose N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MNRWGLIGASTIAREWVIGAIRATGGEVVSMMSTSAERGAAYATENGIGKSVTSVEELVGDPDVDAVYVSTTNELHREQTLAAIRAGKHVLCEKPLAMTLEDAREMVVAAREAGVVLGTNHHLRNAAAHRAMRDAIAEGRIGRPIAARVFHAVYLPPHLQGWRLERPEAGGGVILDITVHDADTLRFVLNDDPAEAVAISHSAGMGKEGVEDGVMGGVRFQSGVIAQFHDAFTTKFAETGFEVHGTEGSLIGRNVMTQKPVGTVTLRNAEGESQLPLDPANLYETALAAFHSAIEGHGQPSATGEDGVWSLATGLAVVKAAATGQAAEIETGL train_WT_idx000655 train +d-xylulose O=C1CO[C@H](CO)[C@@H](O)[C@@H]1O MNRWGLIGASTIAREWVIGAIRATGGEVVSMMSTSAERGAAYATENGIGKSVTSVEELVGDPDVDAVYVSTTNELHREQTLAAIRAGKHVLCEKPLAMTLEDAREMVVAAREAGVVLGTNHHLRNAAAHRAMRDAIAEGRIGRPIAARVFHAVYLPPHLQGWRLERPEAGGGVILDITVHDADTLRFVLNDDPAEAVAISHSAGMGKEGVEDGVMGGVRFQSGVIAQFHDAFTTKFAETGFEVHGTEGSLIGRNVMTQKPVGTVTLRNAEGESQLPLDPANLYETALAAFHSAIEGHGQPSATGEDGVWSLATGLAVVKAAATGQAAEIETGL train_WT_idx000656 train +d-xylulose O=CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO MNRWGLIGASTIAREWVIGAIRATGGEVVSMMSTSAERGAAYATENGIGKSVTSVEELVGDPDVDAVYVSTTNELHREQTLAAIRAGKHVLCEKPLAMTLEDAREMVVAAREAGVVLGTNHHLRNAAAHRAMRDAIAEGRIGRPIAARVFHAVYLPPHLQGWRLERPEAGGGVILDITVHDADTLRFVLNDDPAEAVAISHSAGMGKEGVEDGVMGGVRFQSGVIAQFHDAFTTKFAETGFEVHGTEGSLIGRNVMTQKPVGTVTLRNAEGESQLPLDPANLYETALAAFHSAIEGHGQPSATGEDGVWSLATGLAVVKAAATGQAAEIETGL train_WT_idx000657 train +d-xylulose N[C@@H](CCO)C(=O)O MRVLKFGGTSVANAERFLRVADILESNARQGQVATVLSAPAKITNHLVAMIEKTISGQDALPNISDAERIFAELLTGLAAAQPGFPLAQLKTFVDQEFAQIKHVLHGISLLGQCPDSINAALICRGEKMSIAIMAGVLEARGHNVTVIDPVEKLLAVGHYLESTVDIAESTRRIAASRIPADHMVLMAGFTAGNEKGELVVLGRNGSDYSAAVLAACLRADCCEIWTDVDGVYTCDPRQVPDARLLKSMSYQEAMELSYFGAKVLHPRTITPIAQFQIPCLIKNTGNPQAPGTLIGASRDEDELPVKGISNLNNMAMFSVSGPGMKGMVGMAARVFAAMSRARISVVLITQSSSEYSISFCVPQSDCVRAERAMQEEFYLELKEGLLEPLAVTERLAIISVVGDGMRTLRGISAKFFAALARANINIVAIAQGSSERSISVVVNNDDATTGVRVTHQMLFNTDQVIEVFVIGVGGVGGALLEQLKRQQSWLKNKHIDLRVCGVANSKALLTNVHGLNLENWQEELAQAKEPFNLGRLIRLVKEYHLLNPVIVDCTSSQAVADQYADFLREGFHVVTPNKKANTSSMDYYHQLRYAAEKSRRKFLYDTNVGAGLPVIENLQNLLNAGDELMKFSGILSGSLSYIFGKLDEGMSFSEATTLAREMGYTEPDPRDDLSGMDVARKLLILARETGRELELADIEIEPVLPAEFNAEGDVAAFMANLSQLDDLFAARVAKARDEGKVLRYVGNIDEDGVCRVKIAEVDGNDPLFKVKNGENALAFYSHYYQPLPLVLRGYGAGNDVTAAGVFADLLRTLSWKLGV train_WT_idx000658 train +l-xylulose N[C@@H](CCO)C(=O)O MATLKPSFTVSPPNSNPIRFGSFPPQCFLRVPKPRRLILPRFRKTTGGGGGLIRCELPDFHLSATATTVSGVSTVNLVDQVQIPKGEMWSVHKFGGTCVGNSQRIRNVAEVIINDNSERKLVVVSAMSKVTDMMYDLIRKAQSRDDSYLSALEAVLEKHRLTARDLLDGDDLASFLSHLHNDISNLKAMLRAIYIAGHASESFSDFVAGHGELWSAQMLSYVVRKTGLECKWMDTRDVLIVNPTSSNQVDPDFGESEKRLDKWFSLNPSKIIIATGFIASTPQNIPTTLKRDGSDFSAAIMGALLRARQVTIWTDVDGVYSADPRKVNEAVILQTLSYQEAWEMSYFGANVLHPRTIIPVMRYNIPIVIRNIFNLSAPGTIICQPPEDDYDLKLTTPVKGFATIDNLALINVEGTGMAGVPGTASDIFGCVKDVGANVIMISQASSEHSVCFAVPEKEVNAVSEALRSRFSEALQAGRLSQIEVIPNCSILAAVGQKMASTPGVSCTLFSALAKANINVRAISQGCSEYNVTVVIKREDSVKALRAVHSRFFLSRTTLAMGIVGPGLIGATLLDQLRDQAAVLKQEFNIDLRVLGITGSKKMLLSDIGIDLSRWRELLNEKGTEADLDKFTQQVHGNHFIPNSVVVDCTADSAIASRYYDWLRKGIHVITPNKKANSGPLDQYLKLRDLQRKSYTHYFYEATVGAGLPIISTLRGLLETGDKILRIEGICSGTLSYLFNNFVGDRSFSEVVTEAKNAGFTEPDPRDDLSGTDVARKVIILARESGLKLDLADLPIRSLVPEPLKGCTSVEEFMEKLPQYDGDLAKERLDAENSGEVLRYVGVVDAVNQKGTVELRRYKKEHPFAQLAGSDNIIAFTTTRYKDHPLIVRGPGAGAQVTAGGIFSDILRLASYLGAPS train_WT_idx000659 train +l-xylulose N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MPVVSLAKVVTSPAVAGDLAVRVPFIYGKRLVSNRVSFGKLRRRSCIGQCVRSELQSPRVLGSVTDLALDNSVENGHLPKGDSWAVHKFGGTCVGNSERIKDVAAVVVKDDSERKLVVVSAMSKVTDMMYDLIHRAESRDDSYLSALSGVLEKHRATAVDLLDGDELSSFLARLNDDINNLKAMLRAIYIAGHATESFSDFVVGHGELWSAQMLAAVVRKSGLDCTWMDARDVLVVIPTSSNQVDPDFVESEKRLEKWFTQNSAKIIIATGFIASTPQNIPTTLKRDGSDFSAAIMSALFRSHQLTIWTDVDGVYSADPRKVSEAVVLKTLSYQEAWEMSYFGANVLHPRTIIPVMKYDIPIVIRNIFNLSAPGTMICRQIDDEDGFKLDAPVKGFATIDNLALVNVEGTGMAGVPGTASAIFSAVKEVGANVIMISQASSEHSVCFAVPEKEVKAVSEALNSRFRQALAGGRLSQIEIIPNCSILAAVGQKMASTPGVSATFFNALAKANINIRAIAQGCSEFNITVVVKREDCIRALRAVHSRFYLSRTTLAVGIIGPGLIGGTLLDQIRDQAAVLKEEFKIDLRVIGITGSSKMLMSESGIDLSRWRELMKEEGEKADMEKFTQYVKGNHFIPNSVMVDCTADADIASCYYDWLLRGIHVVTPNKKANSGPLDQYLKIRDLQRKSYTHYFYEATVGAGLPIISTLRGLLETGDKILRIEGIFSGTLSYLFNNFVGTRSFSEVVAEAKQAGFTEPDPRDDLSGTDVARKVTILARESGLKLDLEGLPVQNLVPKPLQACASAEEFMEKLPQFDEELSKQREEAEAAGEVLRYVGVVDAVEKKGTVELKRYKKDHPFAQLSGADNIIAFTTKRYKEQPLIVRGPGAGAQVTAGGIFSDILRLAFYLGAPS train_WT_idx000660 train +l-xylulose N[C@@H](CC=O)C(=O)O MSTKVVNVAVIGAGVVGSAFLDQLLAMKSTITYNLVLLAEAERSLISKDFSPLNVGSDWKAALAASTTKTLPLDDLIAHLKTSPKPVILVDNTSSAYIAGFYTKFVENGISIATPNKKAFSSDLATWKALFSNKPTNGFVYHEATVGAGLPIISFLREIIQTGDEVEKIEGIFSGTLSYIFNEFSTSQANDVKFSDVVKVAKKLGYTEPDPRDDLNGLDVARKVTIVGRISGVEVESPTSFPVQSLIPKPLESVKSADEFLEKLSDYDKDLTQLKKEAATENKVLRFIGKVDVATKSVSVGIEKYDYSHPFASLKGSDNVISIKTKRYTNPVVIQGAGAGAAVTAAGVLGDVIKIAQRL train_WT_idx000661 train +l-xylulose N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MGRLDGKVIILTAAAQGIGQAAALAFAREGAKVIATDINESKLQELEKYPGIQTRVLDVTKKKQIDQFANEVERLDVLFNVAGFVHHGTVLDCEEKDWDFSMNLNVRSMYLMIKAFLPKMLAQKSGNIINMSSVASSVKGVVNRCVYSTTKAAVIGLTKSVAADFIQQGIRCNCVCPGTVDTPSLQERIQARGNPEEARNDFLKRQKTGRFATAEEIAMLCVYLASDESAYVTGNPVIIDGGWSL train_WT_idx000663 train +l-xylulose C[C@H](O)c1ccccc1 MTQRLKDKLAVITGGANGIGRAIAERFAVEGADIAIADLVPAPEAEAAIRNLGRRVLTVKCDVSQPGDVEAFGKQVISTFGRCDILVNNAGIYPLIPFDELTFEQWKKTFEINVDSGFLMAKAFVPGMKRNGWGRIINLTSTTYWLKIEAYTHYISTKAANIGFTRALASDLGKDGITVNAIAPSLVRTATTEASALSAMFDVLPNMLQAIPRLQVPLDLTGAAAFLASDDASFITGQTLAVDGGMVRH train_WT_idx000664 train +l-xylulose N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MTQRLKDKLAVITGGANGIGRAIAERFAVEGADIAIADLVPAPEAEAAIRNLGRRVLTVKCDVSQPGDVEAFGKQVISTFGRCDILVNNAGIYPLIPFDELTFEQWKKTFEINVDSGFLMAKAFVPGMKRNGWGRIINLTSTTYWLKIEAYTHYISTKAANIGFTRALASDLGKDGITVNAIAPSLVRTATTEASALSAMFDVLPNMLQAIPRLQVPLDLTGAAAFLASDDASFITGQTLAVDGGMVRH train_WT_idx000665 train +nadp+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MASVESRIIAITGGASGIGAATCRLLAERGAAVLCVCDISPKNFDDLKISIKKINPSTKVHCATVDVTSSVEVRQWIEGIISDFGDLHGAVNAAGIAQGAGMRNTPTIAEEVDEEWTRIMNTNLNGVFYCTREEVRAMKGLPATDRSIVNVGSIASVSHMPDVYAYGTSKGACAYFTTCVAADAFPLGIRINNVSPGVTNTPMLPQFAPMAKTFEEIEESYKKEGLSLIEAEDVARTIVWLLSEDSRPVFGANINVGACMP train_WT_idx000668 train +threitol COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1O)N2C MERQVPRVLLNSGHEMPVIGFGTAIDPLPEPEQLVSAILHAIEVGYRHFDTASAYMTEEPVGRAISEAMKRGLIKGREELFVTSKLWCADAHRDLIIPALKETLKRLGLDYLDLYLIHFPVRLKKEAVSLEHEIDDFRFEDHELLPFDIKGTWEAMEECSRLGLTKSIGVSNYGTVKISQLLQHATIPPAVNQVEMNVAWQQKKLREFCSKKGIHVTAWSPLAGIGAFWGSTVVIESKTLKEIAAAKGKSVAQVALRWIQDQGASCIVKSMNKDRMKQNLEIFGWKLSDEDGRKIEQIKQSRLYPAKLFINENSPYPSLEALWDGDL train_WT_idx000670 train +xylitol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MERQVPRVLLNSGHEMPVIGFGTAIDPLPEPEQLVSAILHAIEVGYRHFDTASAYMTEEPVGRAISEAMKRGLIKGREELFVTSKLWCADAHRDLIIPALKETLKRLGLDYLDLYLIHFPVRLKKEAVSLEHEIDDFRFEDHELLPFDIKGTWEAMEECSRLGLTKSIGVSNYGTVKISQLLQHATIPPAVNQVEMNVAWQQKKLREFCSKKGIHVTAWSPLAGIGAFWGSTVVIESKTLKEIAAAKGKSVAQVALRWIQDQGASCIVKSMNKDRMKQNLEIFGWKLSDEDGRKIEQIKQSRLYPAKLFINENSPYPSLEALWDGDL train_WT_idx000671 train +xylitol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MEKHGDYDIKKICVIGLGYIGLPTASMLANHGYDVVGVDVNEKRVNQIKNGELKIEEPGLLTLVKGAINSKNLNVRTSATEADAFIICVPTPALAKEDGSKKCDLSYVMSAVEAILPFVKDGNLIVIESTIPPETTKKIYETLNKKIYVAHCPERVLPGKILKELVENDRIIGGINKKSAEMAKEIYKSFVEGQIYTTDSNTAEMVKLMENTYRDINIALANEFAKICDEIGVNVWDAIKIANKHPRVNILNPGPGVGGHCISIDPWFIVEKTNNAKFIRAARELNDNMPAYVCNSVLSELKKLGIEKPKISIFGATYKGNVEDTRESPSKNVIKMLLENGATVSTYDPHASYFEYPLSTLDECISGSDCIVVLTDHDVFKTIKKDDIDEICPKLKNKIVFDTKNILEHSLWKKAGFTVKLLGNGAW train_WT_idx000672 train +butanoate CC(=O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MAFVTRQFMRSVSSSSTASASAKKIIVKHVTVIGGGLMGAGIAQVAAATGHTVVLVDQTEDILAKSKKGIEESLRKVAKKKFAENLKAGDEFVEKTLSTIATSTDAASVVHSTDLVVEAIVENLKVKNELFKRLDKFAAEHTIFASNTSSLQITSIANATTRQDRFAGLHFFNPVPVMKLVEVIKTPMTSQKTFESLVDFSKALGKHPVSCKDTPGFIVNRLLVPYLMEAIRLYERGDASKEDIDTAMKLGAGYPMGPFELLDYVGLDTTKFIVDGWHEMDAENPLHQPSPSLNKLVAENKFGKKTGEGFYKYK train_WT_idx000673 train +xylitol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAFVTRQFMRSVSSSSTASASAKKIIVKHVTVIGGGLMGAGIAQVAAATGHTVVLVDQTEDILAKSKKGIEESLRKVAKKKFAENLKAGDEFVEKTLSTIATSTDAASVVHSTDLVVEAIVENLKVKNELFKRLDKFAAEHTIFASNTSSLQITSIANATTRQDRFAGLHFFNPVPVMKLVEVIKTPMTSQKTFESLVDFSKALGKHPVSCKDTPGFIVNRLLVPYLMEAIRLYERGDASKEDIDTAMKLGAGYPMGPFELLDYVGLDTTKFIVDGWHEMDAENPLHQPSPSLNKLVAENKFGKKTGEGFYKYK train_WT_idx000674 train +xylitol CCCCCC(=O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MAAACRSVKGLVAVITGGASGLGLATAERLVGQGASAVLLDLPNSGGEAQAKKLGNNCVFAPADVTSEKDVQTALALAKGKFGRVDVAVNCAGIAVASKTYNLKKGQTHTLEDFQRVLDVNLMGTFNVIRLVAGEMGQNEPDQGGQRGVIINTASVAAFEGQVGQAAYSASKGGIVGMTLPIARDLAPIGIRVMTIAPGLFGTPLLTSLPEKVCNFLASQVPFPSRLGDPAEYAHLVQAIIENPFLNGEVIRLDGAIRMQP train_WT_idx000675 train +xylitol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAAACRSVKGLVAVITGGASGLGLATAERLVGQGASAVLLDLPNSGGEAQAKKLGNNCVFAPADVTSEKDVQTALALAKGKFGRVDVAVNCAGIAVASKTYNLKKGQTHTLEDFQRVLDVNLMGTFNVIRLVAGEMGQNEPDQGGQRGVIINTASVAAFEGQVGQAAYSASKGGIVGMTLPIARDLAPIGIRVMTIAPGLFGTPLLTSLPEKVCNFLASQVPFPSRLGDPAEYAHLVQAIIENPFLNGEVIRLDGAIRMQP train_WT_idx000676 train +xylitol CCCCCCCCCCCCCC(=O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MAAACRSVKGLVAVITGGASGLGLATAERLVGQGASAVLLDLPNSGGEAQAKKLGNNCVFAPADVTSEKDVQTALALAKGKFGRVDVAVNCAGIAVASKTYNLKKGQTHTLEDFQRVLDVNLMGTFNVIRLVAGEMGQNEPDQGGQRGVIINTASVAAFEGQVGQAAYSASKGGIVGMTLPIARDLAPIGIRVMTIAPGLFGTPLLTSLPEKVCNFLASQVPFPSRLGDPAEYAHLVQAIIENPFLNGEVIRLDGAIRMQP train_WT_idx000677 train +nadp+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MLYKGDTLYLDWLEDGIAELVFDAPGSVNKLDTATVASLGEAIGVLEQQSDLKGLLLRSNKAAFIVGADITEFLSLFLVPEEQLSQWLHFANSVFNRLEDLPVPTIAAVNGYALGGGCECVLATDYRLATPDLRIGLPETKLGIMPGFGGSVRMPRMLGADSALEIIAAGKDVGADQALKIGLVDGVVKAEKLVEGAKAVLRQAINGDLDWKAKRQPKLEPLKLSKIEATMSFTIAKGMVAQTAGKHYPAPITAVKTIEAAARFGREEALNLENKSFVPLAHTNEARALVGIFLNDQYVKGKAKKLTKDVETPKQAAVLGAGIMGGGIAYQSAWKGVPVVMKDINDKSLTLGMTEAAKLLNKQLERGKIDGLKLAGVISTIHPTLDYAGFDRVDIVVEAVVENPKVKKAVLAETEQKVRQDTVLASNTSTIPISELANALERPENFCGMHFFNPVHRMPLVEIIRGEKSSDETIAKVVAWASKMGKTPIVVNDCPGFFVNRVLFPYFAGFSQLLRDGADFRKIDKVMEKQFGWPMGPAYLLDVVGIDTAHHAQAVMAAGFPQRMQKDYRDAIDALFDANRFGQKNGLGFWRYKEDSKGKPKKEEDAAVEDLLAEVSQPKRDFSEEEIIARMMIPMVNEVVRCLEEGIIATPAEADMALVYGLGFPPFHGGAFRWLDTLGSAKYLDMAQQYQHLGPLYEVPEGLRNKARHNEPYYPPVEPARPVGDLKTA train_WT_idx000678 train +nadp+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MEQVVIVDAIRTPMGRSKGGAFRNVRAEDLSAHLMRSLLARNPALEAAALDDIYWGCVQQTLEQGFNIARNAALLAEVPHSVPAVTVNRLCGSSMQALHDAARMIMTGDAQACLVGGVEHMGHVPMSHGVDFHPGLSRNVAKAAGMMGLTAEMLARMHGISREMQDAFAARSHARAWAATQSAAFKNEIIPTGGHDADGVLKQFNYDEVIRPETTVEALATLRPAFDPVNGMVTAGTSSALSDGAAAMLVMSESRAHELGLKPRARVRSMAVVGCDPSIMGYGPVPASKLALKKAGLSASDIGVFEMNEAFAAQILPCIKDLGLIEQIDEKINLNGGAIALGHPLGCSGARISTTLLNLMERKDVQFGLATMCIGLGQGIATVFERV train_WT_idx000679 train +nadp+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAHVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY train_WT_idx000680 train +nadp+ C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAHVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY train_WT_idx000681 train +nadp+ C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAHVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY train_WT_idx000682 train +xylitol C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAHVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY train_WT_idx000683 train +xylitol C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAHVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY train_WT_idx000684 train +nad+ C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C MDSKHQCVKLNDGHFMPVLGFGTYAPPEVPRSKALEVTKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSTFHRPELVRPALENSLKKAQLDYVDLYLIHSPMSLKPGEELSPTDENGKVIFDIVDLCTTWEAMEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNRSKLLDFCKSKDIVLVAYSALGSQRDKRWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTAEDMKAIDGLDRNLHYFNSDSFASHPNYPYSDEY train_WT_idx000685 train +nad+ C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAHVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY train_WT_idx000686 train +nad+ C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEATKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAVEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY train_WT_idx000687 train +nadp+ CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAHVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY train_WT_idx000690 train +nadph CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAHVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY train_WT_idx000691 train +l-erythrulose CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEATKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAVEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY train_WT_idx000692 train +d-erythrose N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MLGADQPVILHMLDIEFAAEALKGVKMELIDAAFPLLKGVVATTDVVEACTGVNVAVMVGGFPRKEGMERKDVMTKNVSIYKAQASALEAHAAPNCKVLVVANPANTNALILKEFAPSIPEKNISCLTRLDHNRALGQISERLGVQVSDVKNAIIWGNHSSSQYPDVNHATVKTPSGEKPVRELVQDDEWLNGEFIATVQQRGAAIIKARKLSSALSAASSACDHIR train_WT_idx000693 train +d-xylulose N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MNSPQNVSTKKVTVTGAAGQISYSLLWRIANGEVFGTDTPVELKLLEIPQALGGAEGVAMELLDSAFPLLRNITITADANEAFDGANAAFLVGAKPRGKGEERADLLANNGKIFGPQGKAINDNAADDIRVLVVGNPANTNALIASAAAPDVPASRFNAMMRLDHNRAISQLATKLGRGSAEFNNIVVWGNHSATQFPDITYATVGGEKVTDLVDHDWYVEEFIPRVANRGAEIIEVRGKSSAASAASSAIDHMRDWVQGTEAWSSAAIPSTGAYGIPEGIFVGLPTVSRNGEWEIVEGLEISDFQRARIDANAQELQAEREAVRDLL train_WT_idx000694 train +l-ribulose O=C(O)CC(=O)C(=O)O MNSPQNVSTKKVTVTGAAGQISYSLLWRIANGEVFGTDTPVELKLLEIPQALGGAEGVAMELLDSAFPLLRNITITADANEAFDGANAAFLVGAKPRGKGEERADLLANNGKIFGPQGKAINDNAADDIRVLVVGNPANTNALIASAAAPDVPASRFNAMMRLDHNRAISQLATKLGRGSAEFNNIVVWGNHSATQFPDITYATVGGEKVTDLVDHDWYVEEFIPRVANRGAEIIEVRGKSSAASAASSAIDHMRDWVQGTEAWSSAAIPSTGAYGIPEGIFVGLPTVSRNGEWEIVEGLEISDFQRARIDANAQELQAEREAVRDLL train_WT_idx000695 train +l-ribulose N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MNSPQNVSTKKVTVTGAAGQISYSLLWRIANGEVFGTDTPVELKLLEIPQALGGAEGVAMELLDSAFPLLRNITITADANEAFDGANAAFLVGAKPRGKGEERADLLANNGKIFGPQGKAINDNAADDIRVLVVGNPANTNALIASAAAPDVPASRFNAMMRLDHNRAISQLATKLGRGSAEFNNIVVWGNHSATQFPDITYATVGGEKVTDLVDHDWYVEEFIPRVANRGAEIIEVRGKSSAASAASSAIDHMRDWVQGTEAWSSAAIPSTGAYGIPEGIFVGLPTVSRNGEWEIVEGLEISDFQRARIDANAQELQAEREAVRDLL train_WT_idx000696 train +1,4-dibromo-2,3-butanedione O=C([O-])C[C@H](O)C(=O)[O-] MNSPQNVSTKKVTVTGAAGQISYSLLWRIANGEVFGTDTPVELKLLEIPQALGGAEGVAMELLDSAFPLLRNITITADANEAFDGANAAFLVGAKPRGKGEERADLLANNGKIFGPQGKAINDNAADDIRVLVVGNPANTNALIASAAAPDVPASRFNAMMRLDHNRAISQLATKLGRGSAEFNNIVVWGNHSATQFPDITYATVGGEKVTDLVDHDWYVEEFIPRVANRGAEIIEVRGKSSAASAASSAIDHMRDWVQGTEAWSSAAIPSTGAYGIPEGIFVGLPTVSRNGEWEIVEGLEISDFQRARIDANAQELQAEREAVRDLL train_WT_idx000697 train +2,3-heptanedione N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MNSPQNVSTKKVTVTGAAGQISYSLLWRIANGEVFGTDTPVELKLLEIPQALGGAEGVAMELLDSAFPLLRNITITADANEAFDGANAAFLVGAKPRGKGEERADLLANNGKIFGPQGKAINDNAADDIRVLVVGNPANTNALIASAAAPDVPASRFNAMMRLDHNRAISQLATKLGRGSAEFNNIVVWGNHSATQFPDITYATVGGEKVTDLVDHDWYVEEFIPRVANRGAEIIEVRGKSSAASAASSAIDHMRDWVQGTEAWSSAAIPSTGAYGIPEGIFVGLPTVSRNGEWEIVEGLEISDFQRARIDANAQELQAEREAVRDLL train_WT_idx000698 train +nadp+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAKTPMRVAVTGAAGQICYSLLFRIANGDMLGKDQPVILQLLEIPNEKAQKALQGVMMEIDDCAFPLLAGMTAHADPMTAFKDADVALLVGARPRGPGMERKDLLEANAQIFTVQGKAIDAVASRNIKVLVVGNPANTNAYIAMKSAPSLPAKNFTAMLRLDHNRALSQIAAKTGKPVSSIEKLFVWGNHSPTMYADYRYAQIDGASVKDMINDDAWNRDTFLPTVGKRGAAIIDARGVSSAASAANAAIDHIHDWVLGTAGKWTTMGIPSDGSYGIPEGVIFGFPVTTENGEYKIVQGLSIDAFSQERINVTLNELLEEQNGVQHLLG train_WT_idx000699 train +l-threonine O=C(O)CC(=O)C(=O)O MFATRQAFNLFQKRAFSASARQSSKVAILGAAGGIGQPLSLLMKLNPRVTELALYDIRGGPGVAADLSHINTNSTVTGYQPTPEGLRDALKGSEIVLIPAGVPRKRGMTRDDLFNTNASIVRDLAKAAADACPNANILVISNPVNSTVPIVAEVFKSKGVYNPKRLFGVTTLDVVRASRFISEVKNTDPANEEVTVVGGHSGVTIVPLISQSNHPDIEGETRDKLVNRIQFGGDEGVKAKDGAGSAALSMAFAGARSPSLCSSGQGVKGVVKPSFVDSPLYKDQGIDFFASRVELGPNGAEKVLPVGKVSPYEEKLLEAAFADLKKNIQKGIDFVKNNP train_WT_idx000701 train +retinol O=C([O-])C[C@H](O)C(=O)[O-] MFATRQAFNLFQKRAFSASARQSSKVAILGAAGGIGQPLSLLMKLNPRVTELALYDIRGGPGVAADLSHINTNSTVTGYQPTPEGLRDALKGSEIVLIPAGVPRKRGMTRDDLFNTNASIVRDLAKAAADACPNANILVISNPVNSTVPIVAEVFKSKGVYNPKRLFGVTTLDVVRASRFISEVKNTDPANEEVTVVGGHSGVTIVPLISQSNHPDIEGETRDKLVNRIQFGGDEGVKAKDGAGSAALSMAFAGARSPSLCSSGQGVKGVVKPSFVDSPLYKDQGIDFFASRVELGPNGAEKVLPVGKVSPYEEKLLEAAFADLKKNIQKGIDFVKNNP train_WT_idx000703 train +nad+ O=C(O)CC(=O)C(=O)O MFATRQAFNLFQKRAFSASARQSSKVAILGAAGGIGQPLSLLMKLNPRVTELALYDIRGGPGVAADLSHINTNSTVTGYQPTPEGLRDALKGSEIVLIPAGVPRKRGMTRDDLFNTNASIVRDLAKAAADACPNANILVISNPVNSTVPIVAEVFKSKGVYNPKRLFGVTTLDVVRASRFISEVKNTDPANEEVTVVGGHSGVTIVPLISQSNHPDIEGETRDKLVNRIQFGGDEGVKAKDGAGSAALSMAFAGARSPSLCSSGQGVKGVVEPSFVDSPLYKDQGIDFFASRVELGPNGAEKVLPVGKVSPYEEKLLEAAFADLKKNIQKGIDFVKNNP train_WT_idx000704 train +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MFATRQAFNLFQKRAFSASARQSSKVAILGAAGGIGQPLSLLMKLNPRVTELALYDIRGGPGVAADLSHINTNSTVTGYQPTPEGLRDALKGSEIVLIPAGVPRKRGMTRDDLFNTNASIVRDLAKAAADACPNANILVISNPVNSTVPIVAEVFKSKGVYNPKRLFGVTTLDVVRASRFISEVKNTDPANEEVTVVGGHSGVTIVPLISQSNHPDIEGETRDKLVNRIQFGGDEGVKAKDGAGSAALSMAFAGARSPSLCSSGQGVKGVVEPSFVDSPLYKDQGIDFFASRVELGPNGAEKVLPVGKVSPYEEKLLEAAFADLKKNIQKGIDFVKNNP train_WT_idx000705 train +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MTKIALIGSGQIGAIVGELCLLENLGDLILYDVVPGIPQGKALDLKHFSTILGVNRNILGTNQIEDIKDADIIVITAGVQRKEGMTREDLIGVNGKIMKSVAESVKLHCSKAFVICVSNPLDIMVNVFHKFSNLPHEKICGMAGILDTSRYCSLIADKLKVSAEDVNAVILGGHGDLMVPLQRYTSVNGVPLSEFVKKNMISQNEIQEIIQKTRNMGAEIIKLAKASAAFAPAAAITKMIKSYLYNENNLFTCAVYLNGHYNCSNLFVGSTAKINNKGAHPVEFPLTKEEQDLYTESIASVQSNTQKAFDLIK train_WT_idx000707 train +indan-1-ol CC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MTKIALIGSGQIGAIVGELCLLENLGDLILYDVVPGIPQGKALDLKHFSTILGVNRNILGTNQIEDIKDADIIVITAGVQRKEGMTREDLIGVNGKIMKSVAESVKLHCSKAFVICVSNPLDIMVNVFHKFSNLPHEKICGMAGILDTSRYCSLIADKLKVSAEDVNAVILGGHGDLMVPLQRYTSVNGVPLSEFVKKNMISQNEIQEIIQKTRNMGAEIIKLAKASAAFAPAAAITKMIKSYLYNENNLFTCAVYLNGHYNCSNLFVGSTAKINNKGAHPVEFPLTKEEQDLYTESIASVQSNTQKAFDLIK train_WT_idx000708 train +indan-1-ol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MTKIALIGSGQIGAIVGELCLLENLGDLILYDVVPGIPQGKALDLKHFSTILGVNRNILGTNQIEDIKDADIIVITAGVQRKEGMTREDLIGVNGKIMKSVAESVKLHCSKAFVICVSNPLDIMVNVFHKFSNLPHEKICGMAGILDTSRYCSLIADKLKVSAEDVNAVILGGHGDLMVPLQRYTSVNGVPLSEFVKKNMISQNEIQEIIQKTRNMGAEIIKLAKASAAFAPAAAITKMIKSYLYNENNLFTCAVYLNGHYNCSNLFVGSTAKINNKGAHPVEFPLTKEEQDLYTESIASVQSNTQKAFDLIK train_WT_idx000709 train +indan-1-ol O=C(O)CC(=O)C(=O)O MTKIALIGSGQIGAIVGELCLLENLGDLILYDVVPGIPQGKALDLKHFSTILGVNRNILGTNQIEDIKDADIIVITAGVQRKEGMTREDLIGVNGKIMKSVAESVKLHCSKAFVICVSNPLDIMVNVFHKFSNLPHEKICGMAGILDTSRYCSLIADKLKVSAEDVNAVILGGHGDLMVPLQRYTSVNGVPLSEFVKKNMISQNEIQEIIQKTRNMGAEIIKLAKASAAFAPAAAITKMIKSYLYNENNLFTCAVYLNGHYNCSNLFVGSTAKINNKGAHPVEFPLTKEEQDLYTESIASVQSNTQKAFDLIK train_WT_idx000710 train +nadp+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MKAPVRVAVTGAAGQIGYSLLFRIAAGEMLGKDQPVILQLLEIPQAMKALEGVVMELEDCAFPLLAGLEATDDPKVAFKDADYALLVGAAPRKAGMERRDLLQVNGKIFTEQGRALAEVAKKDVKVLVVGNPANTNALIAYKNAPGLNPRNFTAMTRLDHNRAKAQLAKKTGTGVDRIRRMTVWGNHSSTMFPDLFHAEVDGRPALELVDMEWYEKVFIPTVAQRGAAIIQARGASSAASAANAAIEHIRDWALGTPEGDWVSMAVPSQGEYGIPEGIVYSFPVTAKDGAYRVVEGLEINEFARKRMEITAQELLDEMEQVKALGLI train_WT_idx000711 train +nadp+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MKAPVRVAVTGAAGQIGYSLLFRIAAGEMLGKDQPVILQLLEIPQAMKALEGVVMELEDCAFPLLAGLEATDDPKVAFKDADYALLVGAAPRKAGMERRDLLQVNGKIFTEQGRALAEVAKKDVKVLVVGNPANTNALIAYKNAPGLNPRNFTAMTRLDHNRAKAQLAKKTGTGVDRIRRMTVWGNHSSTMFPDLFHAEVDGRPALELVDMEWYEKVFIPTVAQRGAAIIQARGASSAASAANAAIEHIRDWALGTPEGDWVSMAVPSQGEYGIPEGIVYSFPVTAKDGAYRVVEGLEINEFARKRMEITAQELLDEMEQVKALGLI train_WT_idx000712 train +d-talitol N=C(O)c1ccc[n+](C2OC(COP(=O)(O)OP(=O)(O)OCC3OC(n4cnc5c(O)ncnc54)C(O)C3O)C(O)C2O)c1 MKAPVRVAVTGAAGQIGYSLLFRIAAGEMLGKDQPVILQLLEIPQAMKALEGVVMELEDCAFPLLAGLEATDDPKVAFKDADYALLVGAAPRKAGMERRDLLQVNGKIFTEQGRALAEVAKKDVKVLVVGNPANTNALIAYKNAPGLNPRNFTAMTRLDHNRAKAQLAKKTGTGVDRIRRMTVWGNHSSTMFPDLFHAEVDGRPALELVDMEWYEKVFIPTVAQRGAAIIQARGASSAASAANAAIEHIRDWALGTPEGDWVSMAVPSQGEYGIPEGIVYSFPVTAKDGAYRVVEGLEINEFARKRMEITAQELLDEMEQVKALGLI train_WT_idx000713 train +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MFFEGACAKVVVSGAAGQVGYALLPLIAGGRMLGPNQHLQLNLLDIEPAMKCLEGIRAELMDCAFPLLDRVVITHKPAVAFENVDIAILCGSFPAKPGTLRRDLLQKNAAIFSEHGRLLGELASKDCHVCVVGNPVNTNALVLLNASNGKIKPKNVSALTRLDHNRSLALVAERANAHVRDVKNCIIWGNHSGTQVPDVNSATVRGVPVREAIKDDAYFDGEFMTTVQQRGYEIIRWRGNSSALSAANAAVDQVHDWVLGTPTGTHVSMAVYSDGNPYGVPPGLVFSFPVTCSGGEWQFVENACVTPSVAKHLAATTKELEEERSESLSLAL train_WT_idx000714 train +nad+ O=C(O)C(=O)Cc1ccc([O-])cc1 MFFEGACAKVVVSGAAGQVGYALLPLIAGGRMLGPNQHLQLNLLDIEPAMKCLEGIRAELMDCAFPLLDRVVITHKPAVAFENVDIAILCGSFPAKPGTLRRDLLQKNAAIFSEHGRLLGELASKDCHVCVVGNPVNTNALVLLNASNGKIKPKNVSALTRLDHNRSLALVAERANAHVRDVKNCIIWGNHSGTQVPDVNSATVRGVPVREAIKDDAYFDGEFMTTVQQRGYEIIRWRGNSSALSAANAAVDQVHDWVLGTPTGTHVSMAVYSDGNPYGVPPGLVFSFPVTCSGGEWQFVENACVTPSVAKHLAATTKELEEERSESLSLAL train_WT_idx000715 train +nad+ O=C(O)C(O)Cc1ccc([O-])cc1 MFFEGACAKVVVSGAAGQVGYALLPLIAGGRMLGPNQHLQLNLLDIEPAMKCLEGIRAELMDCAFPLLDRVVITHKPAVAFENVDIAILCGSFPAKPGTLRRDLLQKNAAIFSEHGRLLGELASKDCHVCVVGNPVNTNALVLLNASNGKIKPKNVSALTRLDHNRSLALVAERANAHVRDVKNCIIWGNHSGTQVPDVNSATVRGVPVREAIKDDAYFDGEFMTTVQQRGYEIIRWRGNSSALSAANAAVDQVHDWVLGTPTGTHVSMAVYSDGNPYGVPPGLVFSFPVTCSGGEWQFVENACVTPSVAKHLAATTKELEEERSESLSLAL train_WT_idx000716 train +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MFFEGACAKVVVSGAAGQVGYALLPLIAGGRMLGPNQHLQLNLLDIEPAMKCLEGIRAELMDCAFPLLDRVVITHKPAVAFENVDIAILCGSFPAKPGTLRRDLLQKNAAIFSEHGRLLGELASKDCHVCVVGNPVNTNALVLLNASNGKIKPKNVSALTRLDHNRSLALVAERANAHVRDVKNCIIWGNHSGTQVPDVNSATVRGVPVREAIKDDAYFDGEFMTTVQQRGYEIIRWRGNSSALSAANAAVDQVHDWVLGTPTGTHVSMAVYSDGNPYGVPPGLVFSFPVTCSGGEWQFVENACVTPSVAKHLAATTKELEEERSESLSLAL train_WT_idx000717 train +l-xylo-3-hexulose O=C(O)CC(=O)C(=O)O MSEPIRVLVTGAAGQIAYSLLYSIGNGSVFGKDQPIILVLLDITPMMGVLDGVLMELQDCALPLLKDVIATDKEEIAFKDLDVAILVGSMPRRDGMERKDLLKANVKIFKCQGAALDKYAKKSVKVIVVGNPANTNCLTASKSAPSIPKENFSCLTRLDHNRAKAQIALKLGVTSDDVKNVIIWGNHSSTQYPDVNHAKVKLQAKEVGVYEAVKDDSWLKGEFITTVQQRGAAVIKARKLSSAMSAAKAICDHVRDIWFGTPEGEFVSMGIISDGNSYGVPDDLLYSFPVTIKDKTWKIVEGLPINDFSREKMDLTAKELAEEKETAFEFLSSA train_WT_idx000718 train +nadh O=C(O)CC(=O)C(=O)O MGKRAKITVVGAGHVGEHVAMFCAIKELGDVVLIDIVEDMPQGKALDMFEATPLEGWDSRIVGTNDYADTADSDIVVITAGSPRKPGMSRDDLLEINAKIIKAVTEQVAKYSPNAVIIVVTNPLDAMTQLAWNVSGFPKNRVLGQAGNLDSARFRAFIAMELGVSVKEISAMVLGGHGDDMVPLPRFTTVSGIPITELIPPDRIEALVQRTRVGGGEIVKLLKTGSAYYAPALATVEMVEAILKDQKRIQPCAALCEGEYGINGVYCGVPCLLGANGVEKIIELKLTDDELKALQASAGRVKGLIDKLTEWGYIK train_WT_idx000719 train +nadph OC1C(O)C(O)C(O)C(O)C1O MSNAEKALGVALIGTGFMGKCHAMAWRNVATAFGGLPPRLEVLADMPADKAHSLASSFGFARGTADWREAVNDPAVDVVSITTPNGLHREMAEAALAAGKHVWLEKPMALSVEDAQAMEAAARASDRRTIIGYNYTRSPAFRAAVDLIAEGAIGRPIHFRGMYDEDYMADPDLPWSWRLTRKDGGLGALGDLGCHLVSVMVSLMGPVARVYAQADTVITDRPHQGGTARVENEDQAQALIRFASGTSGEFSCSRVARGYRCRLAWEVQGTEGTLRFDQERMNELWLYQPGRPEIDGFRRILTGPAQPGFAAFCPGGGHNFGFNEQKVVEAEMLRQAIAGRGKAWPDFTDGLTIERVIHGMATSAQTGQPVNF train_WT_idx000722 train +nadh OC1OC[C@H](O)[C@H](O)[C@H]1O MSDQVSLGVVGIGKIARDQHLPAIDAEPGFKLTACASRHAEVTGVRNYRDLRALLAAERELDAVSLCAPPQVRYAQARAALEAGKHVMLEKPPGATLGEVAVLEALARERGLTLFATWHSRCASAVEPAREWLATRAIRAVQVRWKEDVRRWHPGQQWIWEPGGLGVFDPGINALSIVTRILPRELVLREATLIVPSDVQTPIAAELDCADTDGVPVRAEFDWRHGPVEQWEIAVDTADGVLAISRGGAQLSIAGEPVELGPEREYPALYAHFHALIARGESDVDVRPLRLVADAFLFGRRVQTDAFGR train_WT_idx000723 train +nadh N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSDQVSLGVVGIGKIARDQHLPAIDAEPGFKLTACASRHAEVTGVRNYRDLRALLAAERELDAVSLCAPPQVRYAQARAALEAGKHVMLEKPPGATLGEVAVLEALARERGLTLFATWHSRCASAVEPAREWLATRAIRAVQVRWKEDVRRWHPGQQWIWEPGGLGVFDPGINALSIVTRILPRELVLREATLIVPSDVQTPIAAELDCADTDGVPVRAEFDWRHGPVEQWEIAVDTADGVLAISRGGAQLSIAGEPVELGPEREYPALYAHFHALIARGESDVDVRPLRLVADAFLFGRRVQTDAFGR train_WT_idx000724 train +nad+ OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@H]1O MSDQVSLGVVGIGKIARDQHLPAIDAEPGFKLTACASRHAEVTGVRNYRDLRALLAAERELDAVSLCAPPQVRYAQARAALEAGKHVMLEKPPGATLGEVAVLEALARERGLTLFATWHSRCASAVEPAREWLATRAIRAVQVRWKEDVRRWHPGQQWIWEPGGLGVFDPGINALSIVTRILPRELVLREATLIVPSDVQTPIAAELDCADTDGVPVRAEFDWRHGPVEQWEIAVDTADGVLAISRGGAQLSIAGEPVELGPEREYPALYAHFHALIARGESDVDVRPLRLVADAFLFGRRVQTDAFGR train_WT_idx000725 train +nad+ OC1OC[C@@H](O)[C@H](O)[C@H]1O MSDQVSLGVVGIGKIARDQHLPAIDAEPGFKLTACASRHAEVTGVRNYRDLRALLAAERELDAVSLCAPPQVRYAQARAALEAGKHVMLEKPPGATLGEVAVLEALARERGLTLFATWHSRCASAVEPAREWLATRAIRAVQVRWKEDVRRWHPGQQWIWEPGGLGVFDPGINALSIVTRILPRELVLREATLIVPSDVQTPIAAELDCADTDGVPVRAEFDWRHGPVEQWEIAVDTADGVLAISRGGAQLSIAGEPVELGPEREYPALYAHFHALIARGESDVDVRPLRLVADAFLFGRRVQTDAFGR train_WT_idx000726 train +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSDQVSLGVVGIGKIARDQHLPAIDAEPGFKLTACASRHAEVTGVRNYRDLRALLAAERELDAVSLCAPPQVRYAQARAALEAGKHVMLEKPPGATLGEVAVLEALARERGLTLFATWHSRCASAVEPAREWLATRAIRAVQVRWKEDVRRWHPGQQWIWEPGGLGVFDPGINALSIVTRILPRELVLREATLIVPSDVQTPIAAELDCADTDGVPVRAEFDWRHGPVEQWEIAVDTADGVLAISRGGAQLSIAGEPVELGPEREYPALYAHFHALIARGESDVDVRPLRLVADAFLFGRRVQTDAFGR train_WT_idx000727 train +nad+ O=C([O-])/C=C/C(=O)[O-] MLSRLRVVSTTCTLACRHLHIKEKGKPLMLNPRTNKGMAFTLQERQMLGLQGLLPPKIETQDIQALRFHRNLKKMTSPLEKYIYIMGIQERNEKLFYRILQDDIESLMPIVYTPTVGLACSQYGHIFRRPKGLFISISDRGHVRSIVDNWPENHVKAVVVTDGERILGLGDLGVYGMGIPVGKLCLYTACAGIRPDRCLPVCIDVGTDNIALLKDPFYMGLYQKRDRTQQYDDLIDEFMKAITDRYGRNTLIQFEDFGNHNAFRFLRKYREKYCTFNDDIQGTAAVALAGLLAAQKVISKPISEHKILFLGAGEAALGIANLIVMSMVENGLSEQEAQKKIWMFDKYGLLVKGRKAKIDSYQEPFTHSAPESIPDTFEDAVNILKPSTIIGVAGAGRLFTPDVIRAMASINERPVIFALSNPTAQAECTAEEAYTLTEGRCLFASGSPFGPVKLTDGRVFTPGQGNNVYIFPGVALAVILCNTRHISDSVFLEAAKALTSQLTDEELAQGRLYPPLANIQEVSINIAIKVTEYLYANKMAFRYPEPEDKAKYVKERTWRSEYDSLLPDVYEWPESASSPPVITE train_WT_idx000729 train +nad+ [Mg+2] MLSRLRVVSTTCTLACRHLHIKEKGKPLMLNPRTNKGMAFTLQERQMLGLQGLLPPKIETQDIQALRFHRNLKKMTSPLEKYIYIMGIQERNEKLFYRILQDDIESLMPIVYTPTVGLACSQYGHIFRRPKGLFISISDRGHVRSIVDNWPENHVKAVVVTDGERILGLGDLGVYGMGIPVGKLCLYTACAGIRPDRCLPVCIDVGTDNIALLKDPFYMGLYQKRDRTQQYDDLIDEFMKAITDRYGRNTLIQFEDFGNHNAFRFLRKYREKYCTFNDDIQGTAAVALAGLLAAQKVISKPISEHKILFLGAGEAALGIANLIVMSMVENGLSEQEAQKKIWMFDKYGLLVKGRKAKIDSYQEPFTHSAPESIPDTFEDAVNILKPSTIIGVAGAGRLFTPDVIRAMASINERPVIFALSNPTAQAECTAEEAYTLTEGRCLFASGSPFGPVKLTDGRVFTPGQGNNVYIFPGVALAVILCNTRHISDSVFLEAAKALTSQLTDEELAQGRLYPPLANIQEVSINIAIKVTEYLYANKMAFRYPEPEDKAKYVKERTWRSEYDSLLPDVYEWPESASSPPVITE train_WT_idx000730 train +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MLSRLRVVSTTCTLACRHLHIKEKGKPLMLNPRTNKGMAFTLQERQMLGLQGLLPPKIETQDIQALRFHRNLKKMTSPLEKYIYIMGIQERNEKLFYRILQDDIESLMPIVYTPTVGLACSQYGHIFRRPKGLFISISDRGHVRSIVDNWPENHVKAVVVTDGERILGLGDLGVYGMGIPVGKLCLYTACAGIRPDRCLPVCIDVGTDNIALLKDPFYMGLYQKRDRTQQYDDLIDEFMKAITDRYGRNTLIQFEDFGNHNAFRFLRKYREKYCTFNDDIQGTAAVALAGLLAAQKVISKPISEHKILFLGAGEAALGIANLIVMSMVENGLSEQEAQKKIWMFDKYGLLVKGRKAKIDSYQEPFTHSAPESIPDTFEDAVNILKPSTIIGVAGAGRLFTPDVIRAMASINERPVIFALSNPTAQAECTAEEAYTLTEGRCLFASGSPFGPVKLTDGRVFTPGQGNNVYIFPGVALAVILCNTRHISDSVFLEAAKALTSQLTDEELAQGRLYPPLANIQEVSINIAIKVTEYLYANKMAFRYPEPEDKAKYVKERTWRSEYDSLLPDVYEWPESASSPPVITE train_WT_idx000731 train +nad+ Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MLSRLRVVSTTCTLACRHLHIKEKGKPLMLNPRTNKGMAFTLQERQMLGLQGLLPPKIETQDIQALRFHRNLKKMTSPLEKYIYIMGIQERNEKLFYRILQDDIESLMPIVYTPTVGLACSQYGHIFRRPKGLFISISDRGHVRSIVDNWPENHVKAVVVTDGERILGLGDLGVYGMGIPVGKLCLYTACAGIRPDRCLPVCIDVGTDNIALLKDPFYMGLYQKRDRTQQYDDLIDEFMKAITDRYGRNTLIQFEDFGNHNAFRFLRKYREKYCTFNDDIQGTAAVALAGLLAAQKVISKPISEHKILFLGAGEAALGIANLIVMSMVENGLSEQEAQKKIWMFDKYGLLVKGRKAKIDSYQEPFTHSAPESIPDTFEDAVNILKPSTIIGVAGAGRLFTPDVIRAMASINERPVIFALSNPTAQAECTAEEAYTLTEGRCLFASGSPFGPVKLTDGRVFTPGQGNNVYIFPGVALAVILCNTRHISDSVFLEAAKALTSQLTDEELAQGRLYPPLANIQEVSINIAIKVTEYLYANKMAFRYPEPEDKAKYVKERTWRSEYDSLLPDVYEWPESASSPPVITE train_WT_idx000732 train +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MEPKTKKQRSLYIPYAGPVLLEFPLLNKGSAFSMEERRNFNLLGLLPEVVETIEEQAERAWIQYQGFKTEIDKHIYLRNIQDTNETLFYRLVNNHLDEMMPVIYTPTVGAACERFSEIYRRSRGVFISYQNRHNMDDILQNVPNHNIKVIVVTDGERILGLGDQGIGGMGIPIGKLSLYTACGGISPAYTLPVVLDVGTNNQQLLNDPLYMGWRNPRITDDEYYEFVDEFIQAVKQRWPDVLLQFEDFAQKNAMPLLNRYRNEICSFNDDIQGTAAVTVGTLIAASRAAGGQLSEKKIVFLGAGSAGCGIAEMIISQTQREGLSEEAARQKVFMVDRFGLLTDKMPNLLPFQTKLVQKRENLSDWDTDSDVLSLLDVVRNVKPDILIGVSGQTGLFTEEIIREMHKHCPRPIVMPLSNPTSRVEATPQDIIAWTEGNALVATGSPFNPVVWKDKIYPIAQCNNAFIFPGIGLGVIASGASRITDEMLMSASETLAQYSPLVLNGEGMVLPELKDIQKVSRAIAFAVGKMAQQQGVAVKTSAEALQQAIDDNFWQAEYRDYRRTSI train_WT_idx000735 train +nad+ CC(=O)[C@](C)(O)C(=O)O MAKIYKDEDISLEPIKNKTIAILGYGSQGRAWALNLRDSGLNVVVGLERQGDSWRRAIDDGFKPMYTKDAVAIADIIVFLVPDMVQKSLWLNSVKDFMKKGADLVFAHGFNIHFKIIEPPKDSDVYMIAPKSPGPIVRRSYEMGGGVPALVAVYQNVSGEALQKALAIAKGIGCARAGVIESTFKEETETDLFGEQVILVGGIMELIKASFETLVEEGYQPEVAYFETVNELKLIVDLIYEKGLTGMLRAVSDTAKYGGITVGKFIIDKSVRDKMKIVLERIRSGEFAREWIKEYERGMPTVFKELSELEGSTIETVGRKLREMMFRGMKQISSH train_WT_idx000736 train +quercetin N[C@@H](CO)C(=O)O MKQIAFIGLGHMGAPMATNLLKAGYLLNVFDLVQSAVDGLVAAGASAARSARDAVQGADVVISMLPASQHVEGLYLDDDGLLAHIAPGTLVLECSTIAPTSARKIHAAARERGLAMLDAPVSGGTAGAAAGTLTFMVGGDAEALEKARPLFEAMGRNIFHAGPDGAGQVAKVCNNQLLAVLMIGTAEAMALGVANGLEAKVLAEIMRRSSGGNWALEVYNPWPGVMENAPASRDYSGGFMAQLMAKDLGLAQEAAQASASSTPMGSLALSLYRLLLKQGYAERDFSVVQKLFDPTQGQ train_WT_idx000737 train +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKQIAFIGLGHMGAPMATNLLKAGYLLNVFDLVQSAVDGLVAAGASAARSARDAVQGADVVISMLPASQHVEGLYLDDDGLLAHIAPGTLVLECSTIAPTSARKIHAAARERGLAMLDAPVSGGTAGAAAGTLTFMVGGDAEALEKARPLFEAMGRNIFHAGPDGAGQVAKVCNNQLLAVLMIGTAEAMALGVANGLEAKVLAEIMRRSSGGNWALEVYNPWPGVMENAPASRDYSGGFMAQLMAKDLGLAQEAAQASASSTPMGSLALSLYRLLLKQGYAERDFSVVQKLFDPTQGQ train_WT_idx000738 train +nadh N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAKVSLEKDKIKFLLVEGVHQKALESLRAAGYTNIEFHKGALDDEQLKESIRDAHFIGLRSRTHLTEDVINAAEKLVAIGCFCIGTNQVDLDAAAKRGIPVFNAPFSNTRSVAELVIGELLLLLRGVPEANAKAHRGVWNKLAAGSFEARGKKLGIIGYGHIGTQLGILAESLGMYVYFYDIENKLPLGNATQVQHLSDLLNMSDVVSLHVPENPSTKNMMGAKEISLMKPGSLLINASRGTVVDIPALCDALASKHLAGAAIDVFPTEPATNSDPFTSPLCEFDNVLLTPHIGGSTQEAQENIGLEVAGKLIKYSDNGSTLSAVNFPEVSLPLHGGRRLMHIHENRPGVLTALNKIFAEQGVNIAAQYLQTSAQMGYVVIDIEADEDVAEKALQAMKAIPGTIRARLLY train_WT_idx000740 train +d-mannitol C[C@@H](O)[C@@H](C)O MRALAYFKKGDIHFTNDIPRPEIQTDDEVIIDVSWCGICGSDLHEYLDGPIFMPKDGECHKLSNAALPLAMGHEMSGIVSKVGPKVTKVKVGDHVVVDAASSCADLHCWPHSKFYNSKPCDACQRGSENLCTHAGFVGLGVISGGFAEQVVVSQHHIIPVPKEIPLDVAALVEPLSVTWHAVKISGFKKGSSALVLGAGPIGLCTILVLKGMGASKIVVSEIAERRIEMAKKLGVEVFNPSKHGHKSIEILRGLTKSHDGFDYSYDCSGIQVTFETSLKALTFKGTATNIAVWGPKPVPFQPMDVTLQEKVMTGSIGYVVEDFEEVVRAIHNGDIAMEDCKQLITGKQRIEDGWEKGFQELMDHKESNVKILLTPNNHGEMK train_WT_idx000742 train +d-mannitol CC(=O)C(C)O MRALAYFKKGDIHFTNDIPRPEIQTDDEVIIDVSWCGICGSDLHEYLDGPIFMPKDGECHKLSNAALPLAMGHEMSGIVSKVGPKVTKVKVGDHVVVDAASSCADLHCWPHSKFYNSKPCDACQRGSENLCTHAGFVGLGVISGGFAEQVVVSQHHIIPVPKEIPLDVAALVEPLSVTWHAVKISGFKKGSSALVLGAGPIGLCTILVLKGMGASKIVVSEIAERRIEMAKKLGVEVFNPSKHGHKSIEILRGLTKSHDGFDYSYDCSGIQVTFETSLKALTFKGTATNIAVWGPKPVPFQPMDVTLQEKVMTGSIGYVVEDFEEVVRAIHNGDIAMEDCKQLITGKQRIEDGWEKGFQELMDHKESNVKILLTPNNHGEMK train_WT_idx000743 train +xylitol C[C@H](O)[C@@H](C)O MRALAYFKKGDIHFTNDIPRPEIQTDDEVIIDVSWCGICGSDLHEYLDGPIFMPKDGECHKLSNAALPLAMGHEMSGIVSKVGPKVTKVKVGDHVVVDAASSCADLHCWPHSKFYNSKPCDACQRGSENLCTHAGFVGLGVISGGFAEQVVVSQHHIIPVPKEIPLDVAALVEPLSVTWHAVKISGFKKGSSALVLGAGPIGLCTILVLKGMGASKIVVSEIAERRIEMAKKLGVEVFNPSKHGHKSIEILRGLTKSHDGFDYSYDCSGIQVTFETSLKALTFKGTATNIAVWGPKPVPFQPMDVTLQEKVMTGSIGYVVEDFEEVVRAIHNGDIAMEDCKQLITGKQRIEDGWEKGFQELMDHKESNVKILLTPNNHGEMK train_WT_idx000744 train +l-sorbose N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MRALAYFKKGDIHFTNDIPRPEIQTDDEVIIDVSWCGICGSDLHEYLDGPIFMPKDGECHKLSNAALPLAMGHEMSGIVSKVGPKVTKVKVGDHVVVDAASSCADLHCWPHSKFYNSKPCDACQRGSENLCTHAGFVGLGVISGGFAEQVVVSQHHIIPVPKEIPLDVAALVEPLSVTWHAVKISGFKKGSSALVLGAGPIGLCTILVLKGMGASKIVVSEIAERRIEMAKKLGVEVFNPSKHGHKSIEILRGLTKSHDGFDYSYDCSGIQVTFETSLKALTFKGTATNIAVWGPKPVPFQPMDVTLQEKVMTGSIGYVVEDFEEVVRAIHNGDIAMEDCKQLITGKQRIEDGWEKGFQELMDHKESNVKILLTPNNHGEMK train_WT_idx000745 train +l-arabitol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MLSTRTAAVAASASPASPWKLGGRSEGGASCDGCRTYRNTLRRRAAPAKVRALPPRRVDAVAMVSNAETETEKEQEEAAAASEELPVMPWATSVASGYTLLRDPHHNKGLAFTEEERDGHYLRGLLPPAVLSQELQIKKFMNTLRQYQTPLQRYIAMMNLQETDERLFYKLLIDNVVELLPFVYTPTVGEACQKYGSIFGRPQGLYVSLKDKGKVLEVLRNWPHRNIQVICVTDGERILGLGDLGCQGMGIPVGKLALYTALGGVDPSVCLPITIDVGTNNEFLLNDEFYIGLRQKRATGEEYDELIEEFMSAVKQFYGEKVLIQFEDFANHNAFDLLEKYSKSHLVFNDDIQGTASVVLAGLLAALKMVGGTLAEQTYLFLGAGEAGTGIAELIALEISKQTNAPIEECRKKVWLVDSKGLIVDSRKGSLQPFKKPWAHEHEPLKTLYDAVQSIKPTVLIGTSGVGRTFTKEIIEAMSSFNERPIIFSLSNPTSHSECTAEQAYTWSQGRSIFASGSPFAPVEYEGKTFVPGQSNNAYIFPGLGLGLVISGAVRVHEDMLLAASKALADQATQDNFEKGSIFPPFTSIRKISAHIAAAVAGKAYELGLATRLPPPSDLVKYAENCMYTPVYRNYR train_WT_idx000746 train +d-arabitol O=C([O-])C[C@H](O)C(=O)[O-] MLSTRTAAVAASASPASPWKLGGRSEGGASCDGCRTYRNTLRRRAAPAKVRALPPRRVDAVAMVSNAETETEKEQEEAAAASEELPVMPWATSVASGYTLLRDPHHNKGLAFTEEERDGHYLRGLLPPAVLSQELQIKKFMNTLRQYQTPLQRYIAMMNLQETDERLFYKLLIDNVVELLPFVYTPTVGEACQKYGSIFGRPQGLYVSLKDKGKVLEVLRNWPHRNIQVICVTDGERILGLGDLGCQGMGIPVGKLALYTALGGVDPSVCLPITIDVGTNNEFLLNDEFYIGLRQKRATGEEYDELIEEFMSAVKQFYGEKVLIQFEDFANHNAFDLLEKYSKSHLVFNDDIQGTASVVLAGLLAALKMVGGTLAEQTYLFLGAGEAGTGIAELIALEISKQTNAPIEECRKKVWLVDSKGLIVDSRKGSLQPFKKPWAHEHEPLKTLYDAVQSIKPTVLIGTSGVGRTFTKEIIEAMSSFNERPIIFSLSNPTSHSECTAEQAYTWSQGRSIFASGSPFAPVEYEGKTFVPGQSNNAYIFPGLGLGLVISGAVRVHEDMLLAASKALADQATQDNFEKGSIFPPFTSIRKISAHIAAAVAGKAYELGLATRLPPPSDLVKYAENCMYTPVYRNYR train_WT_idx000747 train +l-mannitol [Mg+2] MLSTRTAAVAASASPASPWKLGGRSEGGASCDGCRTYRNTLRRRAAPAKVRALPPRRVDAVAMVSNAETETEKEQEEAAAASEELPVMPWATSVASGYTLLRDPHHNKGLAFTEEERDGHYLRGLLPPAVLSQELQIKKFMNTLRQYQTPLQRYIAMMNLQETDERLFYKLLIDNVVELLPFVYTPTVGEACQKYGSIFGRPQGLYVSLKDKGKVLEVLRNWPHRNIQVICVTDGERILGLGDLGCQGMGIPVGKLALYTALGGVDPSVCLPITIDVGTNNEFLLNDEFYIGLRQKRATGEEYDELIEEFMSAVKQFYGEKVLIQFEDFANHNAFDLLEKYSKSHLVFNDDIQGTASVVLAGLLAALKMVGGTLAEQTYLFLGAGEAGTGIAELIALEISKQTNAPIEECRKKVWLVDSKGLIVDSRKGSLQPFKKPWAHEHEPLKTLYDAVQSIKPTVLIGTSGVGRTFTKEIIEAMSSFNERPIIFSLSNPTSHSECTAEQAYTWSQGRSIFASGSPFAPVEYEGKTFVPGQSNNAYIFPGLGLGLVISGAVRVHEDMLLAASKALADQATQDNFEKGSIFPPFTSIRKISAHIAAAVAGKAYELGLATRLPPPSDLVKYAENCMYTPVYRNYR train_WT_idx000749 train +d-altritol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MGSTPTDLPGEDVADNRSGVGGGISDVYGEDSATLDQLVTPWVTSVASGYTLMRDPRYNKGLAFTDKERDAHYLTGLLPPVILSQDVQERKVMHNLRQYTVPLQRYMALMDLQERNERLFYKLLIDNVEELLPVVYTPTVGEACQKYGSIFRKPQGLYISLNEKGKILEVLKNWPQRGIQVIVVTDGERILGLGDLGCQGMGIPVGKLSLYTALGGIRPSACLPITIDVGTNNEKLLNDEFYIGLKQRRATGQEYAEFLHEFMCAVKQNYGEKVLVQFEDFANHNAFDLLSKYSDSHLVFNDDIQGTASVVLAGLIAAQKVLGKKLADHTFLFLGAGEAGTGIAELIALKISKETGAPITETRKKIWLVDSKGLIVSSRKESLQHFKQPWAHEHKPVKDLIGAVNAIKPTVLIGTSGVGQTFTKEVVEAMATNNEKPLILALSNPTSQAECTAEQAYTWTKGRAIFGSGSPFDPVVYDGKTYLPGQANNCYIFPGLGLGLIMSGAIRVRDDMLLAASEALAAQVTEEHYANGLIYPPFSNIREISANIAACVAAKTYDLGLASNLPRAKDLVKFAESSMYSPVYRNYR train_WT_idx000751 train +d-iditol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MGTNQTQISDEYVTGNSSGVGGGISDVYGEDSATLDQLVTPWVTSVASGYTLMRDPRYNKGLAFTDKERDAHYITGLLPPVVLSQDVQERKVMHNLRQYTVPLQRYMALMDLQERNERLFYKLLIDNVEELLPVVYTPTVGEACQKYGSIYRRPQGLYISLKEKGKILEVLKNWPQRGIQVIVVTDGERILGLGDLGCQGMGIPVGKLSLYTALGGIRPSACLPITIDVGTNNEKLLNNEFYIGLKQKRANGEEYAEFLQEFMCAVKQNYGEKVLVQFEDFANHHAFELLSKYCSSHLVFNDDIQGTASVVLAGLIAAQKVLGKSLADHTFLFLGAGEAGTGIAELIALKISKETGKPIDETRKKIWLVDSKGLIVSERKESLQHFKQPWAHDHKPVKELLAAVNAIKPTVLIGTSGVGKTFTKEVVEAMATLNEKPLILALSNPTSQAECTAEEAYTWTKGRAIFASGSPFDPVQYDGKKFTPGQANNCYIFPGLGLGLIMSGAIRVRDDMLLAASEALASQVTEENFANGLIYPPFANIRKISANIAASVGAKTYELGLASNLPRPKDLVKMAESCMYSPVYRNFR train_WT_idx000752 train +glycol O=C([O-])C[C@H](O)C(=O)[O-] MGTNQTQISDEYVTGNSSGVGGGISDVYGEDSATLDQLVTPWVTSVASGYTLMRDPRYNKGLAFTDKERDAHYITGLLPPVVLSQDVQERKVMHNLRQYTVPLQRYMALMDLQERNERLFYKLLIDNVEELLPVVYTPTVGEACQKYGSIYRRPQGLYISLKEKGKILEVLKNWPQRGIQVIVVTDGERILGLGDLGCQGMGIPVGKLSLYTALGGIRPSACLPITIDVGTNNEKLLNNEFYIGLKQKRANGEEYAEFLQEFMCAVKQNYGEKVLVQFEDFANHHAFELLSKYCSSHLVFNDDIQGTASVVLAGLIAAQKVLGKSLADHTFLFLGAGEAGTGIAELIALKISKETGKPIDETRKKIWLVDSKGLIVSERKESLQHFKQPWAHDHKPVKELLAAVNAIKPTVLIGTSGVGKTFTKEVVEAMATLNEKPLILALSNPTSQAECTAEEAYTWTKGRAIFASGSPFDPVQYDGKKFTPGQANNCYIFPGLGLGLIMSGAIRVRDDMLLAASEALASQVTEENFANGLIYPPFANIRKISANIAASVGAKTYELGLASNLPRPKDLVKMAESCMYSPVYRNFR train_WT_idx000753 train +l-sorbitol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MISLTPSLFLNKTVVPGCSTRLSLRQPRTIITPPASLRVFSSLGSNQDPTGSVLIETTATSSSSLETSAADIVPKSTVSGGVQDVYGEDAATEDMPITPWSLSVASGYTLLRDPHHNKGLAFSHRERDAHYLRGLLPPTVISQDLQVKKIMHTLRQYQVPLQKYMAMMDLQETNERLFYKLLIDHVEELLPVIYTPTVGEACQKYGSIFLRPQGLFISLKEKGKIHEVLRNWPEKNIQVIVVTDGERILGLGDLGCQGMGIPVGKLSLYTALGGVRPSACLPVTIDVGTNNEKLLNDEFYIGLRQRRATGEEYSELMHEFMTAVKQNYGEKVVIQFEDFANHNAFDLLAKYGTTHLVFNDDIQGTASVVLAGLIAALRFVGGSLSDHRFLFLGAGEAGTGIAELIALEISKKSHIPLEEARKNIWLVDSKGLIVSSRKESIQHFKKPWAHDHEPIRELVDAVKAIKPTVLIGTSGVGQTFTQDVVETMAKLNEKPIILSLSNPTSQSECTAEEAYTWSQGRAIFASGSPFAPVEYEGKTFVPGQANNAYIFPGFGLGLIMSGTIRVHDDMLLAASEALAEELMEEHYEKGMIYPPFRNIRKISARIAAKVAAKAYELGLATRLPQPKELEQCAESSMYSPSYRSYR train_WT_idx000754 train +d-mannitol O=C([O-])C[C@H](O)C(=O)[O-] MISLTPSLFLNKTVVPGCSTRLSLRQPRTIITPPASLRVFSSLGSNQDPTGSVLIETTATSSSSLETSAADIVPKSTVSGGVQDVYGEDAATEDMPITPWSLSVASGYTLLRDPHHNKGLAFSHRERDAHYLRGLLPPTVISQDLQVKKIMHTLRQYQVPLQKYMAMMDLQETNERLFYKLLIDHVEELLPVIYTPTVGEACQKYGSIFLRPQGLFISLKEKGKIHEVLRNWPEKNIQVIVVTDGERILGLGDLGCQGMGIPVGKLSLYTALGGVRPSACLPVTIDVGTNNEKLLNDEFYIGLRQRRATGEEYSELMHEFMTAVKQNYGEKVVIQFEDFANHNAFDLLAKYGTTHLVFNDDIQGTASVVLAGLIAALRFVGGSLSDHRFLFLGAGEAGTGIAELIALEISKKSHIPLEEARKNIWLVDSKGLIVSSRKESIQHFKKPWAHDHEPIRELVDAVKAIKPTVLIGTSGVGQTFTQDVVETMAKLNEKPIILSLSNPTSQSECTAEEAYTWSQGRAIFASGSPFAPVEYEGKTFVPGQANNAYIFPGFGLGLIMSGTIRVHDDMLLAASEALAEELMEEHYEKGMIYPPFRNIRKISARIAAKVAAKAYELGLATRLPQPKELEQCAESSMYSPSYRSYR train_WT_idx000755 train +volemitol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MGSTPTDLPGEDVADNRSGVGGGISDVYGEDSATLDQLVTPWVTSVASGYTLMRDPRYNKGLAFTDKERDAHYLTGLLPPVILSQDVQERKVMHNLRQYTVPLQRYMALMDLQERNERLFYKLLIDNVEELLPVVYTPTVGEACQKYGSIFRKPQGLYISLNEKGKILEVLKNWPQRGIQVIVVTDGERILGLGDLGCQGMGIPVGKLSLYTALGGIRPSACLPITIDVGTNNEKLLNDEFYIGLKQRRATGQEYAEFLHEFMCAVKQNYGEKVLVQFEDFANHNAFDLLSKYSDSHLVFNDDIQGTASVVLAGLIAAQKVLGKKLADHTFLFLGAGEAGTGIAELIALKISKETGAPITETRKKIWLVDSKGLIVSSRKESLQHFKQPWAHEHKPVKDLIGAVNAIKPTVLIGTSGVGQTFTKEVVEAMATNNEKPLILALSNPTSQAECTAEQAYTWTKGRAIFGSGSPFDPVVYDGKTYLPGQANNCYIFPGLGLGLIMSGAIRVRDDMLLAASEALAAQVTEEHYANGLIYPPFSNIREISANIAACVAAKTYDLGLASNLPRAKDLVKFAESSMYSPVYRNYR train_WT_idx000757 train +d-glycero-l-gulo-heptitol CC(=O)C(=O)[O-] MGTNQTQISDEYVTGNSSGVGGGISDVYGEDSATLDQLVTPWVTSVASGYTLMRDPRYNKGLAFTDKERDAHYITGLLPPVVLSQDVQERKVMHNLRQYTVPLQRYMALMDLQERNERLFYKLLIDNVEELLPVVYTPTVGEACQKYGSIYRRPQGLYISLKEKGKILEVLKNWPQRGIQVIVVTDGERILGLGDLGCQGMGIPVGKLSLYTALGGIRPSACLPITIDVGTNNEKLLNNEFYIGLKQKRANGEEYAEFLQEFMCAVKQNYGEKVLVQFEDFANHHAFELLSKYCSSHLVFNDDIQGTASVVLAGLIAAQKVLGKSLADHTFLFLGAGEAGTGIAELIALKISKETGKPIDETRKKIWLVDSKGLIVSERKESLQHFKQPWAHDHKPVKELLAAVNAIKPTVLIGTSGVGKTFTKEVVEAMATLNEKPLILALSNPTSQAECTAEEAYTWTKGRAIFASGSPFDPVQYDGKKFTPGQANNCYIFPGLGLGLIMSGAIRVRDDMLLAASEALASQVTEENFANGLIYPPFANIRKISANIAASVGAKTYELGLASNLPRPKDLVKMAESCMYSPVYRNFR train_WT_idx000758 train +(r)-1,2-butanediol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MISLTPSLFLNKTVVPGCSTRLSLRQPRTIITPPASLRVFSSLGSNQDPTGSVLIETTATSSSSLETSAADIVPKSTVSGGVQDVYGEDAATEDMPITPWSLSVASGYTLLRDPHHNKGLAFSHRERDAHYLRGLLPPTVISQDLQVKKIMHTLRQYQVPLQKYMAMMDLQETNERLFYKLLIDHVEELLPVIYTPTVGEACQKYGSIFLRPQGLFISLKEKGKIHEVLRNWPEKNIQVIVVTDGERILGLGDLGCQGMGIPVGKLSLYTALGGVRPSACLPVTIDVGTNNEKLLNDEFYIGLRQRRATGEEYSELMHEFMTAVKQNYGEKVVIQFEDFANHNAFDLLAKYGTTHLVFNDDIQGTASVVLAGLIAALRFVGGSLSDHRFLFLGAGEAGTGIAELIALEISKKSHIPLEEARKNIWLVDSKGLIVSSRKESIQHFKKPWAHDHEPIRELVDAVKAIKPTVLIGTSGVGQTFTQDVVETMAKLNEKPIILSLSNPTSQSECTAEEAYTWSQGRAIFASGSPFAPVEYEGKTFVPGQANNAYIFPGFGLGLIMSGTIRVHDDMLLAASEALAEELMEEHYEKGMIYPPFRNIRKISARIAAKVAAKAYELGLATRLPQPKELEQCAESSMYSPSYRSYR train_WT_idx000759 train +2,3-butanediol CC(=O)C(=O)[O-] MGSTPTDLPGEDVADNRSGVGGGISDVYGEDSATLDQLVTPWVTSVASGYTLMRDPRYNKGLAFTDKERDAHYLTGLLPPVILSQDVQERKVMHNLRQYTVPLQRYMALMDLQERNERLFYKLLIDNVEELLPVVYTPTVGEACQKYGSIFRKPQGLYISLNEKGKILEVLKNWPQRGIQVIVVTDGERILGLGDLGCQGMGIPVGKLSLYTALGGIRPSACLPITIDVGTNNEKLLNDEFYIGLKQRRATGQEYAEFLHEFMCAVKQNYGEKVLVQFEDFANHNAFDLLSKYSDSHLVFNDDIQGTASVVLAGLIAAQKVLGKKLADHTFLFLGAGEAGTGIAELIALKISKETGAPITETRKKIWLVDSKGLIVSSRKESLQHFKQPWAHEHKPVKDLIGAVNAIKPTVLIGTSGVGQTFTKEVVEAMATNNEKPLILALSNPTSQAECTAEQAYTWTKGRAIFGSGSPFDPVVYDGKTYLPGQANNCYIFPGLGLGLIMSGAIRVRDDMLLAASEALAAQVTEEHYANGLIYPPFSNIREISANIAACVAAKTYDLGLASNLPRAKDLVKFAESSMYSPVYRNYR train_WT_idx000760 train +(r)-1,2,4-butanetriol [Mn+2] MKKGYEVLRDPHLNKGMAFTLEERQQLNIHGLLPPCFLGQDAQVYSILKNFERLTSDLDRYILLMSLQDRNEKLFYKVLTSDIERFMPIVYTPTVGLACQHYGLAFRRPRGLFITIHDRGHIATMLQSWPESVIKAIVVTDGERILGLGDLGCYGMGIPVGKLALYTACGGVKPHQCLPVMLDVGTDNETLLKDPLYIGLRHKRIRGQAYDDLLDEFMEAVTSRYGMNCLIQFEDFANANAFRLLHKYRNKYCTFNDDIQGTASVAVAGLLAALRITKNRLSDHTVLFQGAGEAALGIANLIVMAMQKEGVSKEEAIKRIWMVDSKGLIVKGRASLTPEKEHFAHEHCEMKNLEDIVKDIKPTVLIGVAAIGGAFTQQILQDMAAFNKRPIIFALSNPTSKAECTAEQLYKYTEGRGIFASGSPFDPVTLPSGQTLYPGQGNNSYVFPGVALGVISCGLKHIGDDVFLTTAEVIAQEVSEENLQEGRLYPPLVTIQQVSLKIAVRIAKEAYRNNTASTYPQPEDLEAFIRSQVYSTDYNCFVADSYTWPEEAMKVKL train_WT_idx000761 train +1,2,3-hexanetriol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKKGYEVLRDPHLNKGMAFTLEERQQLNIHGLLPPCFLGQDAQVYSILKNFERLTSDLDRYILLMSLQDRNEKLFYKVLTSDIERFMPIVYTPTVGLACQHYGLAFRRPRGLFITIHDRGHIATMLQSWPESVIKAIVVTDGERILGLGDLGCYGMGIPVGKLALYTACGGVKPHQCLPVMLDVGTDNETLLKDPLYIGLRHKRIRGQAYDDLLDEFMEAVTSRYGMNCLIQFEDFANANAFRLLHKYRNKYCTFNDDIQGTASVAVAGLLAALRITKNRLSDHTVLFQGAGEAALGIANLIVMAMQKEGVSKEEAIKRIWMVDSKGLIVKGRASLTPEKEHFAHEHCEMKNLEDIVKDIKPTVLIGVAAIGGAFTQQILQDMAAFNKRPIIFALSNPTSKAECTAEQLYKYTEGRGIFASGSPFDPVTLPSGQTLYPGQGNNSYVFPGVALGVISCGLKHIGDDVFLTTAEVIAQEVSEENLQEGRLYPPLVTIQQVSLKIAVRIAKEAYRNNTASTYPQPEDLEAFIRSQVYSTDYNCFVADSYTWPEEAMKVKL train_WT_idx000762 train +1,2,3-octanetriol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MDDQLKQSALDFHEFPVPGKIQVSPTKPLATQRDLALAYSPGVAAPCLEIEKDPLKAYKYTARGNLVAVISNGTAVLGLGNIGALAGKPVMEGKGVLFKKFAGIDVFDIEVDELDPDKFIEVVAALEPTFGGINLEDIKAPECFYIEQKLRERMNIPVFHDDQHGTAIISTAAILNGLRVVEKNISDVRMVVSGAGAAAIACMNLLVALGLQKHNIVVCDSKGVIYQGREPNMAETKAAYAVVDDGKRTLDDVIEGADIFLGCSGPKVLTQEMVKKMARAPMILALANPEPEILPPLAKEVRPDAIICTGRSDYPNQVNNVLCFPFIFRGALDVGATAINEEMKLAAVRAIAELAHAEQSEVVASAYGDQDLSFGPEYIIPKPFDPRLIVKIAPAVAKAAMESGVATRPIADFDVYIDKLTEFVYKTNLFMKPIFSQARKAPKRVVLPEGEEARVLHATQELVTLGLAKPILIGRPNVIEMRIQKLGLQIKAGVDFEIVNNESDPRFKEYWTEYFQIMKRRGVTQEQAQRALISNPTVIGAIMVQRGEADAMICGTVGDYHEHFSVVKNVFGYRDGVHTAGAMNALLLPSGNTFIADTYVNDEPDAEELAEITLMAAETVRRFGIEPRVALLSHSNFGSSDCPSSSKMRQALELVRERAPELMIDGEMHGDAALVEAIRNDRMPDSSLKGSANILVMPNMEAARISYNLLRVSSSEGVTVGPVLMGVAKPVHVLTPIASVRRIVNMVALAVVEAQTQPL train_WT_idx000763 train +1,2,7,8-octanetetrol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MDDQLKQSALDFHEFPVPGKIQVSPTKPLATQRDLALAYSPGVAAPCLEIEKDPLKAYKYTARGNLVAVISNGTAVLGLGNIGALAGKPVMEGKGVLFKKFAGIDVFDIEVDELDPDKFIEVVAALEPTFGGINLEDIKAPECFYIEQKLRERMNIPVFHDDQHGTAIISTAAILNGLRVVEKNISDVRMVVSGAGAAAIACMNLLVALGLQKHNIVVCDSKGVIYQGREPNMAETKAAYAVVDDGKRTLDDVIEGADIFLGCSGPKVLTQEMVKKMARAPMILALANPEPEILPPLAKEVRPDAIICTGRSDYPNQVNNVLCFPFIFRGALDVGATAINEEMKLAAVRAIAELAHAEQSEVVASAYGDQDLSFGPEYIIPKPFDPRLIVKIAPAVAKAAMESGVATRPIADFDVYIDKLTEFVYKTNLFMKPIFSQARKAPKRVVLPEGEEARVLHATQELVTLGLAKPILIGRPNVIEMRIQKLGLQIKAGVDFEIVNNESDPRFKEYWTEYFQIMKRRGVTQEQAQRALISNPTVIGAIMVQRGEADAMICGTVGDYHEHFSVVKNVFGYRDGVHTAGAMNALLLPSGNTFIADTYVNDEPDAEELAEITLMAAETVRRFGIEPRVALLSHSNFGSSDCPSSSKMRQALELVRERAPELMIDGEMHGDAALVEAIRNDRMPDSSLKGSANILVMPNMEAARISYNLLRVSSSEGVTVGPVLMGVAKPVHVLTPIASVRRIVNMVALAVVEAQTQPL train_WT_idx000764 train +1-(4-hydroxyphenyl)-2-aminoethanol O=C(CO)[C@H](O)[C@H](O)CO MNKNKNIGIILAGGVGSRMGLGYPKQFSKIAGKTALEHTLAIFQEHKEIDEIIIVSERTSYRRIEDIVSKLDFSKVNRIIFGGKERSDSTLSAITALQDEPENTKLIIHDAVRPLLATEIISECIAKLDKYNAVDVAIPAVDTIVHVNNDTQEIIKIPKRAEYYQGQTPQAFKLGTLKKAYDIYTQGGIEGTCDCSIVLKTLPEERVGIVSGSETNIKLTRPVDLFIADKLFQSRSHFSLRNITSIDRLYDMKDQVLVVIGGSYGIGAHIIDIAKKFGIKTYSLSRSNGVDVGDVKSIEKAFAEIYAKEHKIDHIVNTAAVLNHKTLVSMSYEEILTSINVNYTGMINAVITAYPYLKQTHGSFLGFTSSSYTRGRPFYAIYSSAKAAVVNLTQAISEEWLPDNIKINCVNPERTKTPMRTKAFGIEPEGTLLDAKTVAFASLVVLASRETGNIIDVVLKDEEYITNILADLYK train_WT_idx000766 train +nadh O=C(CO)[C@H](O)[C@H](O)COP(=O)(O)O MNKNKNIGIILAGGVGSRMGLGYPKQFSKIAGKTALEHTLAIFQEHKEIDEIIIVSERTSYRRIEDIVSKLDFSKVNRIIFGGKERSDSTLSAITALQDEPENTKLIIHDAVRPLLATEIISECIAKLDKYNAVDVAIPAVDTIVHVNNDTQEIIKIPKRAEYYQGQTPQAFKLGTLKKAYDIYTQGGIEGTCDCSIVLKTLPEERVGIVSGSETNIKLTRPVDLFIADKLFQSRSHFSLRNITSIDRLYDMKDQVLVVIGGSYGIGAHIIDIAKKFGIKTYSLSRSNGVDVGDVKSIEKAFAEIYAKEHKIDHIVNTAAVLNHKTLVSMSYEEILTSINVNYTGMINAVITAYPYLKQTHGSFLGFTSSSYTRGRPFYAIYSSAKAAVVNLTQAISEEWLPDNIKINCVNPERTKTPMRTKAFGIEPEGTLLDAKTVAFASLVVLASRETGNIIDVVLKDEEYITNILADLYK train_WT_idx000768 train +d-fructose N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MIYAGILAGGIGSRMGNVPLPKQFLDIDNKPILIHTIEKFILVSEFNEIIIATPAQWISHTQDILKKYNITDQRVKVVAGGTDRNETIMNIIDHIRNVNGINNDDVIVTHDAVRPFLTQRIIKENIEVAAKYGAVDTVIEAIDTIVMSKDKQNIHSIPVRNEMYQGQTPQSFNIKLLQDSYRALSSEQKEILSDACKIIVESGHAVKLVRGELYNIKVTTPYDLKVANAIIQGDIADD train_WT_idx000769 train +prostaglandin e2 N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MTKEAPSIVWTKTDESPALASYSLLPIVQAFTKTAGVSVVEKDISLAGRLIATFADTLKPEQRQPDALAELGALAKRPEANIIKLPNISASLPQLKAAIKELQGKGYDLPDYPEEPKTDAEREIKARYAKVLGSAVNPVLREGNSDRRSAPSVKQYAKNHPHKMGAWKASSKTNVAHMAGGDFYGSEKSITMTADGSFMIEFFGEDGHTHVLKKKVRYKAGEILDAAFISRDALRAFYADAIEAAKAEGVLLSLHLKATMMKVSDPIMFGHAVSVYFKDVFEKHAETFKDIGVNPNNGLGDLYAKLGKLPEDKRAEIEADIKAVYAKRPQLAMVNSDKGITNLHVPSDVIVDASMPAMIREGGKMWDVEGKTADTLAMIPDRCYATIYQVMIDDCKVHGQFDPKTMGSVSNIGLMAQQAEEYGSHDKTFEIVEGHGKVRAIDEDGNVILEQEVQHGDIFRMCQAKDAPIQDWVKLAVNRARASGLPAIFWLDPKRGHDAQVIAKVQHYLKDHNVAGLDIRILSPDDAMRFTLARIRKGKDTISVTGNVLRDYLTDLFPILELGTSAKMLSIVPLMDGGGLFETGAGGSAPRHIQQFQEDGYLRWDSLGEYLALGVSLEHLGQTYRNEKAEVLAETLDQATAKVLENDKGPARRIGGIDNRGSHFYLAMYWAQALAAQTKDAALQALFAPLAKTLTENEAQIVAELAAAQGHPVEIGGYYRPDFAKASAAMRPSATLNAALESLR train_WT_idx000771 train +prostaglandin e2 O=C(O)CC(C(=O)O)C(O)C(=O)O MTKEAPSIVWTKTDESPALASYSLLPIVQAFTKTAGVSVVEKDISLAGRLIATFADTLKPEQRQPDALAELGALAKRPEANIIKLPNISASLPQLKAAIKELQGKGYDLPDYPEEPKTDAEREIKARYAKVLGSAVNPVLREGNSDRRSAPSVKQYAKNHPHKMGAWKASSKTNVAHMAGGDFYGSEKSITMTADGSFMIEFFGEDGHTHVLKKKVRYKAGEILDAAFISRDALRAFYADAIEAAKAEGVLLSLHLKATMMKVSDPIMFGHAVSVYFKDVFEKHAETFKDIGVNPNNGLGDLYAKLGKLPEDKRAEIEADIKAVYAKRPQLAMVNSDKGITNLHVPSDVIVDASMPAMIREGGKMWDVEGKTADTLAMIPDRCYATIYQVMIDDCKVHGQFDPKTMGSVSNIGLMAQQAEEYGSHDKTFEIVEGHGKVRAIDEDGNVILEQEVQHGDIFRMCQAKDAPIQDWVKLAVNRARASGLPAIFWLDPKRGHDAQVIAKVQHYLKDHNVAGLDIRILSPDDAMRFTLARIRKGKDTISVTGNVLRDYLTDLFPILELGTSAKMLSIVPLMDGGGLFETGAGGSAPRHIQQFQEDGYLRWDSLGEYLALGVSLEHLGQTYRNEKAEVLAETLDQATAKVLENDKGPARRIGGIDNRGSHFYLAMYWAQALAAQTKDAALQALFAPLAKTLTENEAQIVAELAAAQGHPVEIGGYYRPDFAKASAAMRPSATLNAALESLR train_WT_idx000772 train +prostaglandin e2 N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM train_WT_idx000773 train +prostaglandin e2 O=C(O)CC(C(=O)O)C(O)C(=O)O MAALSGVRWLTRALVSAGNPGAWRGLSTSAAAHAASRSQAEDVRVEGSFPVTMLPGDGVGPELMHAVKEVFKAAAVPVEFQEHHLSEVQNMASEEKLEQVLSSMKENKVAIIGKIHTPMEYKGELASYDMRLRRKLDLFANVVHVKSLPGYMTRHNNLDLVIIREQTEGEYSSLEHESARGVIECLKIVTRAKSQRIAKFAFDYATKKGRGKVTAVHKANIMKLGDGLFLQCCEEVAELYPKIKFETMIIDNCCMQLVQNPYQFDVLVMPNLYGNIIDNLAAGLVGGAGVVPGESYSAEYAVFETGARHPFAQAVGRNIANPTAMLLSASNMLRHLNLEYHSSMIADAVKKVIKVGKVRTRDMGGYSTTTDFIKSVIGHLQTKGS train_WT_idx000774 train +nad+ O=C(O)CC(C(=O)O)C(O)C(=O)O MALKVATVAGSAAKAVLGPALLCRPWEVLGAHEVPSRNIFSEQTIPPSAKYGGRHTVTMIPGDGIGPELMLHVKSVFRHACVPVDFEEVHVSSNADEEDIRNAIMAIRRNRVALKGNIETNHNLPPSHKSRNNILRTSLDLYANVIHCKSLPGVVTRHKDIDILIVRENTEGEYSSLEHESVAGVVESLKIITKAKSLRIAEYAFKLAQESGRKKVTAVHKANIMKLGDGLFLQCCREVAARYPQITFENMIVDNTTMQLVSRPQQFDVMVMPNLYGNIVNNVCAGLVGGPGLVAGANYGHVYAVFETATRNTGKSIANKNIANPTATLLASCMMLDHLKLHSYATSIRKAVLASMDNENMHTPDIGGQGTTSEAIQDVIRHIRVINGRAVEA train_WT_idx000776 train +cortisone N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAALSGVRWLTRALVSAGNPGAWRGLSTSAAAHAASRSQAEDVRVEGSFPVTMLPGDGVGPELMHAVKEVFKAAAVPVEFQEHHLSEVQNMASEEKLEQVLSSMKENKVAIIGKIHTPMEYKGELASYDMRLRRKLDLFANVVHVKSLPGYMTRHNNLDLVIIREQTEGEYSSLEHESARGVIECLKIVTRAKSQRIAKFAFDYATKKGRGKVTAVHKANIMKLGDGLFLQCCEEVAELYPKIKFETMIIDNCCMQLVQNPYQFDVLVMPNLYGNIIDNLAAGLVGGAGVVPGESYSAEYAVFETGARHPFAQAVGRNIANPTAMLLSASNMLRHLNLEYHSSMIADAVKKVIKVGKVRTRDMGGYSTTTDFIKSVIGHLQTKGS train_WT_idx000777 train +cortisone N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAGPAWISKVSRLLGAFHNPKQVTRGFTGGVQTVTLIPGDGIGPEISAAVMKIFDAAKAPIQWEERNVTAIQGPGGKWMIPSEAKESMDKNKMGLKGPLKTPIAAGHPSMNLLLRKTFDLYANVRPCVSIEGYKTPYTDVNIVTIRENTEGEYSGIEHVIVDGVVQSIKLITEGASKRIAEFAFEYARNNHRSNVTAVHKANIMRMSDGLFLQKCREVAESCKDIKFNEMYLDTVCLNMVQDPSQFDVLVMPNLYGDILSDLCAGLIGGLGVTPSGNIGANGVAIFESVHGTAPDIAGKDMANPTALLLSAVMMLRHMGLFDHAARIEAACFATIKDGKSLTKDLGGNAKCSDFTEEICRRVKDLD train_WT_idx000778 train +nadp+ [Mn+2] MAALSGVRWLTRALVSAGNPGAWRGLSTSAAAHAASRSQAEDVRVEGSFPVTMLPGDGVGPELMHAVKEVFKAAAVPVEFQEHHLSEVQNMASEEKLEQVLSSMKENKVAIIGKIHTPMEYKGELASYDMRLRRKLDLFANVVHVKSLPGYMTRHNNLDLVIIREQTEGEYSSLEHESARGVIECLKIVTRAKSQRIAKFAFDYATKKGRGKVTAVHKANIMKLGDGLFLQCCEEVAELYPKIKFETMIIDNCCMQLVQNPYQFDVLVMPNLYGNIIDNLAAGLVGGAGVVPGESYSAEYAVFETGARHPFAQAVGRNIANPTAMLLSASNMLRHLNLEYHSSMIADAVKKVIKVGKVRTRDMGGYSTTTDFIKSVIGHLQTKGS train_WT_idx000780 train +nadp+ [Mn+2] MALKVATVAGSAAKAVLGPALLCRPWEVLGAHEVPSRNIFSEQTIPPSAKYGGRHTVTMIPGDGIGPELMLHVKSVFRHACVPVDFEEVHVSSNADEEDIRNAIMAIRRNRVALKGNIETNHNLPPSHKSRNNILRTSLDLYANVIHCKSLPGVVTRHKDIDILIVRENTEGEYSSLEHESVAGVVESLKIITKAKSLRIAEYAFKLAQESGRKKVTAVHKANIMKLGDGLFLQCCREVAARYPQITFENMIVDNTTMQLVSRPQQFDVMVMPNLYGNIVNNVCAGLVGGPGLVAGANYGHVYAVFETATRNTGKSIANKNIANPTATLLASCMMLDHLKLHSYATSIRKAVLASMDNENMHTPDIGGQGTTSEAIQDVIRHIRVINGRAVEA train_WT_idx000782 train +nadph [Mg+2] MGKHIRILKNQYLQFMSKRCIQSKAAFNICGKINVENPIVELDGDEMTRIIWKDIKEKLILPYVNLKIKYFDLSIENRDKTNDQVTIEAAEEIKKTSVGIKCATITPDAARVKEFNLKEMWKSPNGTIRNILDGTVFRTPILIKNIPKLVPNWKKPIVIGRHAYADQYKQKSLKIEKSGKFEIVFTPDDNSQVLRETVFHFKSPGVCLGMYNTEESIRNFALSCFQYALDLKMPVYMSTKSTILKIYDGLFKDIFDEIYEKQFKKSFEQHNLWYEHKLIDDMVAQVLKSEGGFLWACKNYDGDIQSDAVAQGYGSLGLMSSVLLCPDGVTCVSEAAHGTVTRHYRAYQKGEKTSTNPIASIFAWTKGLEHRAKLDKNDNLKQFCYALEKACIETVEDGLMSKDLAGCIKGIKNVTEKDYIFTQDLINAINEKLKLKILQNQSKNDPQATSYKLKNDNWNFYAPQEHST train_WT_idx000783 train +nadph N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MGKHIRILKNQYLQFMSKRCIQSKAAFNICGKINVENPIVELDGDEMTRIIWKDIKEKLILPYVNLKIKYFDLSIENRDKTNDQVTIEAAEEIKKTSVGIKCATITPDAARVKEFNLKEMWKSPNGTIRNILDGTVFRTPILIKNIPKLVPNWKKPIVIGRHAYADQYKQKSLKIEKSGKFEIVFTPDDNSQVLRETVFHFKSPGVCLGMYNTEESIRNFALSCFQYALDLKMPVYMSTKSTILKIYDGLFKDIFDEIYEKQFKKSFEQHNLWYEHKLIDDMVAQVLKSEGGFLWACKNYDGDIQSDAVAQGYGSLGLMSSVLLCPDGVTCVSEAAHGTVTRHYRAYQKGEKTSTNPIASIFAWTKGLEHRAKLDKNDNLKQFCYALEKACIETVEDGLMSKDLAGCIKGIKNVTEKDYIFTQDLINAINEKLKLKILQNQSKNDPQATSYKLKNDNWNFYAPQEHST train_WT_idx000784 train +nadph O=C(O)CC(C(=O)O)C(=O)C(=O)O MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM train_WT_idx000787 train +nadph O=C(O)CCC(=O)C(=O)O MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGRHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL train_WT_idx000789 train +nadph N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM train_WT_idx000790 train +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM train_WT_idx000792 train +nadph O=C(O)CC(C(=O)O)C(O)C(=O)O MPLITTETGKKMHVLEDGRKLITVIPGDGVGPECVEATLKVLEAAKAPLAYEVREAGASVFRRGIASGVPQETIESIRKTRVVLKGPLETPVGYGEKSANVTLRKLFETYANVRPVREFPNVPTPYAGRGIDLVVVRENVEDLYAGIEHMQTPSVAQTLKLISWKGSEKIVRFAFELARAEGRKKVHCATKSNIMKLAEGTLKRAFEQVAQEYPDIEAVHIIVDNAAHQLVKRPEQFEVIVTTNMNGDILSDLTSGLIGGLGFAPSANIGNEVAIFEAVHGSAPKYAGKNVINPTAVLLSAVMMLRYLEEFATADLIENALLYTLEEGRVLTGDVVGYDRGAKTTEYTEAIIQNLGKTPRKTQVRGYKPFRLPQVDGAIAPIVPRSRRVVGVDVFVETNLLPEALGKALEDLAAGTPFRLKMISNRGTQVYPPTGGLTDLVDHYRCRFLYTGEGEAKDPEILDLVSRVASRFRWMHLEKLQEFDGEPGFTKAQGED train_WT_idx000793 train +nadp+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSNAPKIKVSGPVVELDGDEMTRVIWKLIKDMLILPYLDIRLDYYDLGIEHRDATDDQVTIDAAYAIKKHGVGVKCATITPDEARVEEFNLKKMWLSPNGTIRNILGGTIFREPIVISNVPRLVPGWTKPIVIGRHAFGDQYRATNFKVDQPGTVTLTFTPADGSAPIVHEMVSIPEDGGVVLGMYNFKESIRDFARASFSYGLNAKWPVYLSTKNTILKAYDGMFKDEFERVYEEEFKAQFEAAGLTYEHRLIDDMVAACLKWEGGYVWACKNYDGDVQSDTVAQGYGSLGLMTSVLMTADGKTVEAEAAHGTVTRHYRQYQAGKPTSTNPIASIFAWTRGLQHRGKLDGTPEVIDFAHKLESVVIATVESGKMTKDLAILIGPEQDWLNSEEFLDAIADNLEKELAN train_WT_idx000794 train +nadp+ O=C(O)CCC(=O)C(=O)O MSNAPKIKVSGPVVELDGDEMTRVIWKLIKDMLILPYLDIRLDYYDLGIEHRDATDDQVTIDAAYAIKKHGVGVKCATITPDEARVEEFNLKKMWLSPNGTIRNILGGTIFREPIVISNVPRLVPGWTKPIVIGRHAFGDQYRATNFKVDQPGTVTLTFTPADGSAPIVHEMVSIPEDGGVVLGMYNFKESIRDFARASFSYGLNAKWPVYLSTKNTILKAYDGMFKDEFERVYEEEFKAQFEAAGLTYEHRLIDDMVAACLKWEGGYVWACKNYDGDVQSDTVAQGYGSLGLMTSVLMTADGKTVEAEAAHGTVTRHYRQYQAGKPTSTNPIASIFAWTRGLQHRGKLDGTPEVIDFAHKLESVVIATVESGKMTKDLAILIGPEQDWLNSEEFLDAIADNLEKELAN train_WT_idx000795 train +nadph N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MTDSTIIYTHTDEAPALATYSFLPVVRAYASQAGVAVETRDISLAGRIIALFPEYLTEDQRIPDALAELGELAKTPAANIIKLPNISASIPQLKAAVAELQGQGYALPAYPDDPKTDEERDIRARYDKVKGSAVNPVLREGNSDRRAPASVKNYAKTHPHRMGAWTGESKTNVATMGENDFRSTEKSAVIAEDGTLRIELVGDDGTTTVLRESVPVKKDEVVDASVLRVAALREFLTAQVARAKAEGILYSVHLKATMMKVSDPIIFGHVVRAFFPKTFAQYGDVLAKAGLTPNDGLGGIYKGLESLPEGAEIKASFDAELAEGPELAMVDSDKGITNLHVPSDVIIDASMPAMIRTSGHMWGADGGEHDALAVIPDSSYAGVYQAVIEDCRANGAYDPSTMGSVPNVGLMAQKAEEYGSHDKTFEIPTTGTVRLVDAAGNAVLEQTVSAGDIFRACQTKDAPIRDWVKLAVTRARATGDPAVFWLDEGRAHDANLIAKVKQYLTEHDTEGLDIRILDPVEATKLSVERIRRGENTISVTGNVLRDYLTDLFPILELGTSAKMLSVVPLMAGGGLFETGAGGSAPKHVQQLVKEDYLRWDSLGEFFALVPSLEKYAEATGNGKAKVLADTLDRATATFLNEDKSPTRRVGGIDNRGSHFYLSLYWAQELAKQTDDADLAKAFAPLAETLTASEQKIVEELNAVQGKPAEIGGYYQPDPAKAAKIMRPSTTWNEALASLA train_WT_idx000797 train +nadph N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MTDSTIIYTHTDEAPALATYSFLPVVRAYASQAGVAVETRDISLAGRIIALFPEYLTEDQRIPDALAELGELAKTPAANIIKLPNISASIPQLKAAVAELQGQGYALPAYPDDPKTDEERDIRARYDKVKGSAVNPVLREGNSDRRAPASVKNYAKTHPHRMGAWTGESKTNVATMGENDFRSTEKSAVIAEDGTLRIELVGDDGTTTVLRESVPVKKDEVVDASVLRVAALREFLTAQVARAKAEGILYSVHLKATMMKVSDPIIFGHVVRAFFPKTFAQYGDVLAKAGLTPNDGLGGIYKGLESLPEGAEIKASFDAELAEGPELAMVDSDKGITNLHVPSDVIIDASMPAMIRTSGHMWGADGGEHDALAVIPDSSYAGVYQAVIEDCRANGAYDPSTMGSVPNVGLMAQKAEEYGSHDKTFEIPTTGTVRLVDAAGNAVLEQTVSAGDIFRACQTKDAPIRDWVKLAVTRARATGDPAVFWLDEGRAHDANLIAKVKQYLTEHDTEGLDIRILDPVEATKLSVERIRRGENTISVTGNVLRDYLTDLFPILELGTSAKMLSVVPLMAGGGLFETGAGGSAPKHVQQLVKEDYLRWDSLGEFFALVPSLEKYAEATGNGKAKVLADTLDRATATFLNEDKSPTRRVGGIDNRGSHFYLSLYWAQELAKQTDDADLAKAFAPLAETLTASEQKIVEELNAVQGKPAEIGGYYQPDPAKAAKIMRPSTTWNEALASLA train_WT_idx000798 train +progesterone N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MTTHIQKPATGSPLTLLNGVLQVPDQPIIPFIEGDGIGCDVTPAMRSVVDAAVAKVYGGQRQIAWMELFAGQKAVQLYGEGQYLPDETMAAIREYKVAIKGPLETPVGGGIRSLNVAMRQDLDLYVCLRPVRYFEGTPSPMRHPEKVDMVIFRENSEDIYAGIEWPAGSPEAEKIIRFLREEMGVTKIRFPDSSAIGIKPVSTEGSERLIRRTIQYALEHGKPSVSLVHKGNIMKFTEGGFRDWGYALAEREFAGRVFTWRQKAAISKAEGKAAGQKAEQQAIADGKLIIKDVIADNFLQQILLRPEDYSVVATLNLNGDYVSDALAAEVGGIGMAPGANLSDTHAIFEATHGTAPDIAGQGKANPSSLILSAVMMLEHLGWGEAAQAIVAAMNATIAAGEVTGDLAALRGDVPALSTTEFTAALIRRF train_WT_idx000799 train +20alpha-hydroxy-4-pregnen-3-one N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAKIKVEGTVVELDGDEMTRVIWKDIKDRLILPYLDVNLDYYDLGIEHRDETDDQVTIDAAHAIQKHHVGVKCATITPDEARVKEFGLKKMWKSPNGTIRNILGGTIFREPIVMSNVPRLVPGWTKPIVVARHAFGDQYKATDFKVPGAGQLTVTFTPDDGSEPIQHVVYNYGEDGGVAQVQYNVNDSIRGFARACFNYGLMRHYPVYLSTKNTILKAYDGQFKDIFAEVFETEYKDRYAEAGLTYEHRLIDDMVASSLKWHGGYIWACKNYDGDVQSDSVAQGFGSLGLMTSVLMTPDGQTVEAEAAHGTVTRHYRRWQKGEKTSTNPIASIFAWTGGLKHRADLDGTPEVRHFAKTLEKVIVDTVEGGQMTKDLAMLIGPDEPWLDTDGFMNALDENLAKALAE train_WT_idx000800 train +20alpha-hydroxy-4-pregnen-3-one O=C(O)CC(C(=O)O)C(O)C(=O)O MSMLSRRLFSTSRLAAFSKIKVKQPVVELDGDEMTRIIWDKIKKKLILPYLDVDLKYYDLSVESRDATSDKITQDAAEAIKKYGVGIKCATITPDEARVKEFNLHKMWKSPNGTIRNILGGTVFREPIVIPRIPRLVPRWEKPIIIGRHAHGDQYKATDTLIPGPGSLELVYKPSDPTTAQPQTLKVYDYKGSGVAMAMYNTDESIEGFAHSSFKLAIDKKLNLFLSTKNTILKKYDGRFKDIFQEVYEAQYKSKFEQLGIHYEHRLIDDMVAQMIKSKGGFIMALKNYDGDVQSDIVAQGFGSLGLMTSILVTPDGKTFESEAAHGTVTRHYRKYQKGEETSTNSIASIFAWSRGLLKRGELDNTPALCKFANILESATLNTVQQDGIMTKDLALACGNNERSAYVTTEEFLDAVEKRLQKEIKSIE train_WT_idx000803 train +20alpha-hydroxy-4-pregnen-3-one O=C(O)CC(C(=O)O)C(O)C(=O)O MSTTATRGLSTKIKVKNPIVELDGDEMTRIIWKSIKDKLILPYLDIDLKYYDLGIEYRDQTNDQVTIDAAEAIKKYQVGVKCATITPDEARVKEFGLKKMWLSPNGTIRNILGGTVFREPIVIPAVPRLVPGWKEPIIIGRHAHGDQYKAQDAVIPGAGELTLNFKPANGGDEQVIKVYTYDAPGVAMAMYNTDESITGFAYSSFNLALQKKLPLYMSTKNTILKKYDGRFKDIFQEIYDKEYKDKFDAAGIWYEHRLIDDMVAQMIKSKGGFIMALKNYDGDVQSDIVAQGFGSLGLMTSVLVTPDGKTFESEAAHGTVTRHYRQHQQGKETSTNSIASIFAWTRGLIQRGILDETPEVTKFAEALEKATVDTVDKDGIMTKDLALAGGKTDRSSYVLTEEFIDAVANRLKKDLA train_WT_idx000804 train +5alpha-pregnane-3,20-dione O=C(O)CCC(=O)C(=O)O MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM train_WT_idx000805 train +5alpha-pregnane-3,20-dione Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1OP(=O)(O)O MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM train_WT_idx000806 train +5beta-pregnane-3,20-dione O=C([O-])C[C@H](O)C(=O)[O-] MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM train_WT_idx000807 train +nadp+ [Mg+2] MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGRHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL train_WT_idx000808 train +nadph O=C[C@H](O)C(O)(CO)CO MNMTELKGALIGCGFFAVNQMHAWKDVKGAGIAAICDRDPKRLKLVGDQFGIERRYGDAAALFADGGFDFVDIATTVQSHRALVEMAAAHKVPAICQKPFAKSLSDAKAMVRTCENADIPLMVHENFRWQTPIQAVKAVLESGAIGEPFWGRFSFRSGFDVFSGQPYLAEGERFIIEDLGIHTLDIARFILGDVATLTARTKRVNPKIKGEDVATILLDHQNGATSIVDVSYATKLGTEPFPETLIDIDGTQGTIRLSQGYRLEVTGPNGMTISDASPQLLSWASRPWHNIQESVLAIQQHWTDRLSSGGETSTSGADNLKTFALVEAAYESAANGRTVDIGAML train_WT_idx000810 train +sepiapterin O=C(O)[C@H](O)C(O)(CO)CO MAAELKTITVLGAGGKMGMRISANFQKSDYQVFYCENSPRAQEQVVAAGRELSIAEQVIPESDVVILAVPDIALKAVSGIVVPQMKSNAVLLTLDPAAAYANLIAKRDDIDYAVAHPCHPSVFLDRFTPEEHADAFGGVAAPQHVAASYETGSDEQKATLARVVKVMYGPVIDVHWVTVKQLAYLEPTLVETVACMVGTLMKEALDETINTIGVPEAAAKAMLYGHIQIALAVAFRSTNPFSDACMIAIEYGKENIIKPDWKKIFDEKELDLVIAKMLKIDAIER train_WT_idx000811 train +sepiapterin O=C(O)[C@H](O)C(O)(CO)CO MGKIVVSVIGAGGKMGTRTSNNLAKKPEEFDLLLVEASEAGIQSIKDRGFEPTPVEEALEKSDVVVFAVPDTLIGKLSAIYVPQLKPGTGFIILDPAAAVARELTLRDDCTFGVAHPCHPSYFLDQDTYEARQDRFGGCGGKQDIVMSKIQGNDDRFAQCVEVAKQMYAPVEHAYVMSSEQIAFLEPTLVELLGATCLYAMAETVDEAVKRGIPKEAAVSFLTGHIYNLSANFLGYIPGNPPVSDACKVAIGLGNRLVMREDWKKIWDDEVLNKVIATMLHPDKPQI train_WT_idx000812 train +sepiapterin N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAQADIALIGLAVMGQNLILNMNDHGFVVCAFNRTVSKVDDFLANEAKGTKVLGAHSLEEMVSKLKKPRRIILLVKAGQAVDNFIEKLVPLLDIGDIIIDGGNSEYRDTMRRCRDLKDKGILFVGSGVSGGEDGARYGPSLMPGGNKEAWPHIKAIFQGIAAKVGTGEPCCDWVGDDGAGHFVKMVHNGIEYGDMQLICEAYHLMKDVLGLGHKEMAKAFEEWNKTELDSFLIEITASILKFQDADGKHLLPKIRDSAGQKGTGKWTAISALEYGVPVTLIGEAVFARCLSSLKDERIQASKKLKGPQNIPFEGDKKSFLEDIRKALYASKIISYAQGFMLLRQAATEFGWTLNYGGIALMWRGGCIIRSVFLGKIKDAFDRNPGLQNLLLDDFFKSAVENCQDSWRRAISTGVQAGIPMPCFTTALSFYDGYRHAMLPANLIQAQRDYFGAHTYELLAKPGQFIHTNWTGHGGSVSSSSYNA train_WT_idx000813 train +sepiapterin N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSADFGLIGLAVMGQNLILNAADHGFTVCAYNRTQSKVDHFLANEAKGKSIIGATSIEDFISKLKRPRKVMLLVKAGAPVDALINQIVPLLEKGDIIIDGGNSHFPDSNRRYEELKKKGILFVGSGVSGGEEGARYGPSLMPGGSEEAWPHIKNIFQSISAKSDGEPCCEWVGPAGAGHYVKMVHNGIEYGDMQLICEAYDIMKRLGGFTDKEISDVFAKWNNGVLDSFLVEITRDILKFDDVDGKPLVEKIMDTAGQKGTGKWTAINALDLGMPVTLIGEAVFARCLSALKNERIRASKVLPGPEVPKDAVKDREQFVDDLEQALYASKIISYAQGFMLIREAAATYGWKLNNPAIALMWRGGCIIRSVFLGQITKAYREEPDLENLLFNKFFADAVTKAQSGWRKSIALATTYGIPTPAFSTALSFYDGYRSERLPANLLQAQRDYFGAHTFRVLPECASDNLPVDKDIHINWTGHGGNVSSSTYQA train_WT_idx000814 train +sepiapterin O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MSADFGLIGLAVMGQNLILNAADHGFTVCAYNRTQSKVDHFLANEAKGKSIIGATSIEDFISKLKRPRKVMLLVKAGAPVDALINQIVPLLEKGDIIIDGGNSHFPDSNRRYEELKKKGILFVGSGVSGGEEGARYGPSLMPGGSEEAWPHIKNIFQSISAKSDGEPCCEWVGPAGAGHYVKMVHNGIEYGDMQLICEAYDIMKRLGGFTDKEISDVFAKWNNGVLDSFLVEITRDILKFDDVDGKPLVEKIMDTAGQKGTGKWTAINALDLGMPVTLIGEAVFARCLSALKNERIRASKVLPGPEVPKDAVKDREQFVDDLEQALYASKIISYAQGFMLIREAAATYGWKLNNPAIALMWRGGCIIRSVFLGQITKAYREEPDLENLLFNKFFADAVTKAQSGWRKSIALATTYGIPTPAFSTALSFYDGYRSERLPANLLQAQRDYFGAHTFRVLPECASDNLPVDKDIHINWTGHGGNVSSSTYQA train_WT_idx000815 train +sepiapterin O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MQFNVAIMTKRTFGVIGLAVMGENLALNVESRGFPIAVFNRSPNKTEKFMAERAVGKDIKAAYTVEEFVQLLERPRKILVMVKAGGPVDAVINELKPLLEEGDMIIDGGNSLYEDTERRTKDLEATGLGFVGMGVSGGEEGALLGPSLMPGGTPAAYKELEPILTKIAAQVEDPDNPACVTFIGPGGAGHYVKMVHNGIEYGDMQLIAEAYDILKNGLGLSNEQLHEVFGQWNQTDELNSFLIEISTDIFAKKDPETGGHLIDYILDAAGQKGTGRWTVMSGLELGVPIPTIYAAVNARVMSSLKEERVAASGQLSGPSKTFSGDVEAWIPKVRDALYCSKMCSYAQGMALIAKASQEFGYDVNLPEIARIWKGGCIIRAGFLDKIKKAFKDNPQLPNLLLAPEFKQSILDRQGPWREVLMLANEMGIAVPAFSSSLDYFDSYRRAVLPQNLTQAQRDYFGAHTYERTDKPRGEFFHTEWLD train_WT_idx000816 train +sepiapterin N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MQFNVAIMTKRTFGVIGLAVMGENLALNVESRGFPIAVFNRSPNKTEKFMAERAVGKDIKAAYTVEEFVQLLERPRKILVMVKAGGPVDAVINELKPLLEEGDMIIDGGNSLYEDTERRTKDLEATGLGFVGMGVSGGEEGALLGPSLMPGGTPAAYKELEPILTKIAAQVEDPDNPACVTFIGPGGAGHYVKMVHNGIEYGDMQLIAEAYDILKNGLGLSNEQLHEVFGQWNQTDELNSFLIEISTDIFAKKDPETGGHLIDYILDAAGQKGTGRWTVMSGLELGVPIPTIYAAVNARVMSSLKEERVAASGQLSGPSKTFSGDVEAWIPKVRDALYCSKMCSYAQGMALIAKASQEFGYDVNLPEIARIWKGGCIIRAGFLDKIKKAFKDNPQLPNLLLAPEFKQSILDRQGPWREVLMLANEMGIAVPAFSSSLDYFDSYRRAVLPQNLTQAQRDYFGAHTYERTDKPRGEFFHTEWLD train_WT_idx000817 train +sepiapterin N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MQFNVAIMTKRTFGVIGLAVMGENLALNVESRGFPIAVFNRSPNKTEKFMAERAVGKDIKAAYTVEEFVQLLERPRKILVMVKAGGPVDAVINELKPLLEEGDMIIDGGNSLYEDTERRTKDLEATGLGFVGMGVSGGEEGALLGPSLMPGGTPAAYKELEPILTKIAAQVEDPDNPACVTFIGPGGAGHYVKMVHNGIEYGDMQLIAEAYDILKNGLGLSNEQLHEVFGQWNQTDELNSFLIEISTDIFAKKDPETGGHLIDYILDAAGQKGTGRWTVMSGLELGVPIPTIYAAVNARVMSSLKEERVAASGQLSGPSKTFSGDVEAWIPKVRDALYCSKMCSYAQGMALIAKASQEFGYDVNLPEIARIWKGGCIIRAGFLDKIKKAFKDNPQLPNLLLAPEFKQSILDRQGPWREVLMLANEMGIAVPAFSSSLDYFDSYRRAVLPQNLTQAQRDYFGAHTYERTDKPRGEFFHTEWLD train_WT_idx000818 train +sepiapterin N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MQIGLVGLGRMGLNLALNMLDHGHEVIGYARTRATVDKAAAQGVKGTCSLEEMVGKLVAPRLVWLMIPAGKAVDEVIEQLVPSLAPGDIIVDGGNSHYRDTLRRYKFLKARGIRFADSGTSGGVEGARHGACCMVGAEDEVFAYLEPLFKDITVPGGYLHTGPPGSGHYVKMVHNGIEYGMMQAIGEGMEVLASAPFKLDLKEVARVWRHGSVIRGWLMDLMENALAKDNTLDGIKDIAYSSGEGLWTVEEALRLKVPAPVITAALVMRYRSEQEESFATKVVAALRHEFGGHDVARK train_WT_idx000819 train +sepiapterin O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MQIGLVGLGRMGLNLALNMLDHGHEVIGYARTRATVDKAAAQGVKGTCSLEEMVGKLVAPRLVWLMIPAGKAVDEVIEQLVPSLAPGDIIVDGGNSHYRDTLRRYKFLKARGIRFADSGTSGGVEGARHGACCMVGAEDEVFAYLEPLFKDITVPGGYLHTGPPGSGHYVKMVHNGIEYGMMQAIGEGMEVLASAPFKLDLKEVARVWRHGSVIRGWLMDLMENALAKDNTLDGIKDIAYSSGEGLWTVEEALRLKVPAPVITAALVMRYRSEQEESFATKVVAALRHEFGGHDVARK train_WT_idx000820 train +l-glyceraldehyde O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MAQADIALIGLAVMGQNLILNMNDHGFVVCAFNRTVSKVDDFLANEAKGTKVLGAHSLEEMVSKLKKPRRIILLVKAGQAVDNFIEKLVPLLDIGDIIIDGGNSEYRDTMRRCRDLKDKGILFVGSGVSGGEDGARYGPSLMPGGNKEAWPHIKAIFQGIAAKVGTGEPCCDWVGDDGAGHFVKMVHNGIEYGDMQLICEAYHLMKDVLGLGHKEMAKAFEEWNKTELDSFLIEITASILKFQDADGKHLLPKIRDSAGQKGTGKWTAISALEYGVPVTLIGEAVFARCLSSLKDERIQASKKLKGPQNIPFEGDKKSFLEDIRKALYASKIISYAQGFMLLRQAATEFGWTLNYGGIALMWRGGCIIRSVFLGKIKDAFDRNPGLQNLLLDDFFKSAVENCQDSWRRAISTGVQAGIPMPCFTTALSFYDGYRHAMLPANLIQAQRDYFGAHTYELLAKPGQFIHTNWTGHGGSVSSSSYNA train_WT_idx000822 train +nadph O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MAQADIALIGLAVMGQNLILNMNDHGFVVCAFNRTVSKVDDFLANEAKGTKVVGAQSLKEMVSKLKKPRRIILLVKAGQAVDDFIEKLVPLLDTGDIIIDGGNSEYRDTTRRCRDLKAKGILFVGSGVSGGEEGARYGPSLMPGGNKEAWPHIKTIFQGIAAKVGTGEPCCDWVGDEGAGHFVKMVHNGIEYGDMQLICEAYHLMKDVLGMAQDEMAQAFEDWNKTELDSFLIEITANILKFQDTDGKHLLPKIRDSAGQKGTGKWTAISALEYGVPVTLIGEAVFARCLSSLKDERIQASKKLKGPQKFQFDGDKKSFLEDIRKALYASKIISYAQGFMLLRQAATEFGWTLNYGGIALMWRGGCIIRSVFLGKIKDAFDRNPELQNLLLDDFFKSAVENCQDSWRRAVSTGVQAGIPMPCFTTALSFYDGYRHEMLPASLIQAQRDYFGAHTYELLAKPGQFIHTNWTGHGGTVSSSSYNA train_WT_idx000823 train +nadp+ O=C(O)C[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MAQADIALIGLAVMGQNLILNMNDHGFVVCAFNRTVSKVDDFLANEAKGTKVLGAHSLEEMVSKLKKPRRIILLVKAGQAVDNFIEKLVPLLDIGDIIIDGGNSEYRDTMRRCRDLKDKGILFVGSGVSGGEDGARYGPSLMPGGNKEAWPHIKAIFQGIAAKVGTGEPCCDWVGDDGAGHFVKMVHNGIEYGDMQLICEAYHLMKDVLGLGHKEMAKAFEEWNKTELDSFLIEITASILKFQDADGKHLLPKIRDSAGQKGTGKWTAISALEYGVPVTLIGEAVFARCLSSLKDERIQASKKLKGPQNIPFEGDKKSFLEDIRKALYASKIISYAQGFMLLRQAATEFGWTLNYGGIALMWRGGCIIRSVFLGKIKDAFDRNPGLQNLLLDDFFKSAVENCQDSWRRAISTGVQAGIPMPCFTTALSFYDGYRHAMLPANLIQAQRDYFGAHTYELLAKPGQFIHTNWTGHGGSVSSSSYNA train_WT_idx000825 train +nad+ O=C(O)C[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MAQADIALIGLAVMGQNLILNMNDHGFVVCAFNRTVSKVDDFLANEAKGTKVVGAQSLKEMVSKLKKPRRIILLVKAGQAVDDFIEKLVPLLDTGDIIIDGGNSEYRDTTRRCRDLKAKGILFVGSGVSGGEEGARYGPSLMPGGNKEAWPHIKTIFQGIAAKVGTGEPCCDWVGDEGAGHFVKMVHNGIEYGDMQLICEAYHLMKDVLGMAQDEMAQAFEDWNKTELDSFLIEITANILKFQDTDGKHLLPKIRDSAGQKGTGKWTAISALEYGVPVTLIGEAVFARCLSSLKDERIQASKKLKGPQKFQFDGDKKSFLEDIRKALYASKIISYAQGFMLLRQAATEFGWTLNYGGIALMWRGGCIIRSVFLGKIKDAFDRNPELQNLLLDDFFKSAVENCQDSWRRAVSTGVQAGIPMPCFTTALSFYDGYRHEMLPASLIQAQRDYFGAHTYELLAKPGQFIHTNWTGHGGTVSSSSYNA train_WT_idx000826 train +nad+ O=C(O)C[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MSMDVGVVGLGVMGANLALNIAEKGFKVAVFNRTYSKSEEFMKANASAPFAGNLKAFETMEAFAASLKKPRKALILVQAGAATDSTTEQLKKVFEKGDILVDTGNAHFKDQGRRAQQLEAAGLRFLGMGISGGEEGARKGPAFFPGGTLSVWEEIRPIVEAAAAKADDGRPCVTMNGSGGAGSCVKMYHNSGEYAILQIWGEVFDILRAMGLNNDEVAAVLEDWKSKNFLKSYMLDISIAAARAKDKDGSYLTEHVMDRIGSKGTGLWSAQEALEIGVPAPSLNMAVVSRQFTMYKTERQANASNAPGITQSPGYTLKNKSPSGPEIKQLYDSVCIAIISCYAQMFQCLREMDKVHNFGLNLPATIATFRAGCILQGYLLKPMTEAFEKNPNISNLMCAFQTEIRAGLQNYRDMVALITSKLEVSIPVLSASLNYVTAMFTPTLKYGQLVSLQRDVFGRHGYERVDKDGRESFQWPELQ train_WT_idx000827 train +d-xylose OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MKAIIVKPPNAGVQVKDVDEKKLDSYGKIKIRTIYNGICGTDREIVNGKLTLSTLPKGKDFLVLGHEAIGVVEESYHGFSQGDLVMPVNRRGCGICRNCLVGRPDFCETGEFGEAGIHKMDGFMREWWYDDPKYLVKIPKSIEDIGILAQPLADIEKSIEEILEVQKRVPVWTCDDGTLNCRKVLVVGTGPIGVLFTLLFRTYGLEVWMANRREPTEVEQTVIEETKTNYYNSSNGYDKLKDSVGKFDVIIDATGADVNILGNVIPLLGRNGVLGLFGFSTSGSVPLDYKTLQEIVHTNKTIIGLVNGQKPHFQQAVVHLASWKTLYPKAAKMLITKTVSINDEKELLKVLREKEHGEIKIRILWE train_WT_idx000828 train +d-xylose OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O MKAIIVKPPNAGVQVKDVDEKKLDSYGKIKIRTIYNGICGTDREIVNGKLTLSTLPKGKDFLVLGHEAIGVVEESYHGFSQGDLVMPVNRRGCGICRNCLVGRPDFCETGEFGEAGIHKMDGFMREWWYDDPKYLVKIPKSIEDIGILAQPLADIEKSIEEILEVQKRVPVWTCDDGTLNCRKVLVVGTGPIGVLFTLLFRTYGLEVWMANRREPTEVEQTVIEETKTNYYNSSNGYDKLKDSVGKFDVIIDATGADVNILGNVIPLLGRNGVLGLFGFSTSGSVPLDYKTLQEIVHTNKTIIGLVNGQKPHFQQAVVHLASWKTLYPKAAKMLITKTVSINDEKELLKVLREKEHGEIKIRILWE train_WT_idx000829 train +d-xylose N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKAIIVKPPNAGVQVKDVDEKKLDSYGKIKIRTIYNGICGTDREIVNGKLTLSTLPKGKDFLVLGHEAIGVVEESYHGFSQGDLVMPVNRRGCGICRNCLVGRPDFCETGEFGEAGIHKMDGFMREWWYDDPKYLVKIPKSIEDIGILAQPLADIEKSIEEILEVQKRVPVWTCDDGTLNCRKVLVVGTGPIGVLFTLLFRTYGLEVWMANRREPTEVEQTVIEETKTNYYNSSNGYDKLKDSVGKFDVIIDATGADVNILGNVIPLLGRNGVLGLFGFSTSGSVPLDYKTLQEIVHTNKTIIGLVNGQKPHFQQAVVHLASWKTLYPKAAKMLITKTVSINDEKELLKVLREKEHGEIKIRILWE train_WT_idx000830 train +nadp+ OC1OC[C@@H](O)[C@H](O)[C@H]1O MKAIIVKPPNAGVQVKDVDEKKLDSYGKIKIRTIYNGICGTDREIVNGKLTLSTLPKGKDFLVLGHEAIGVVEESYHGFSQGDLVMPVNRRGCGICRNCLVGRPDFCETGEFGEAGIHKMDGFMREWWYDDPKYLVKIPKSIEDIGILAQPLADIEKSIEEILEVQKRVPVWTCDDGTLNCRKVLVVGTGPIGVLFTLLFRTYGLEVWMANRREPTEVEQTVIEETKTNYYNSSNGYDKLKDSVGKFDVIIDATGADVNILGNVIPLLGRNGVLGLFGFSTSGSVPLDYKTLQEIVHTNKTIIGLVNGQKPHFQQAVVHLASWKTLYPKAAKMLITKTVSINDEKELLKVLREKEHGEIKIRILWE train_WT_idx000831 train +nadp+ OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MYKDLEGKVVVITGSSTGLGKAMAIRFATEKAKVVVNYRSKEEEANSVLEEIKKVGGEAIAVKGDVTVESDVINLVQSSIKEFGKLDVMINNAGMENPVSSHEMSLSDWNKVIDTNLTGAFLGSREAIKYFVENDIKGTVINMSSVHEKIPWPLFVHYAASKGGMKLMTETLALEYAPKGIRVNNIGPGAINTPINAEKFADPEQRADVESMIPMGYIGEPEEIAAVAAWLASSEASYVTGITLFADGGMTQYPSFQAGRG train_WT_idx000832 train +l-arabinose OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MYTDLKDKVVVITGGSTGLGRAMAVRFGQEEAKVVINYYNNEEEALDAKKEVEEAGGQAIIVQGDVTKEEDVVNLVQTAIKEFGTLDVMINNAGVENPVPSHELSLDNWNKVIDTNLTGAFLGSREAIKYFVENDIKGNVINMSSVHEMIPWPLFVHYAASKGGMKQMTETLALEYAPKGIRVNNIGPGAMNTPINAEKFADPVQRADVESMIPMGYIGKPEEVAAVAAFLASSQASYVTGITLFADGGMTKYPSFQTGRG train_WT_idx000833 train +d-glucose OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MYTDLKDKVVVITGGSTGLGRAMAVRFGQEEAKVVINYYNNEEEALDAKKEVEEAGGQAIIVQGDVTKEEDVVNLVQTAIKEFGTLDVMINNAGVENPVPSHELSLDNWNKVIDTNLTGAFLGSREAIKYFVENDIKGNVINMSSVHEMIPWPLFVHYAASKGGMKLMTETLALEYAPKGIRVNNIGPGAMNTPINAEKFADPVQRADVESMIPMGYIGKPEEVAAVAAFLASSQASYVTGITLFADGGMTKYPSFQAGRG train_WT_idx000834 train +nadp+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MYTDLKDKVVVITGGSTGLGRAMAVRFGQEEAKVVINYYNNEEEALDAKKEVEEAGGQAIIVQGDVTKEEDVVNLVQTAIKEFGTLDVMINNAGVENPVPSHELSLDNWNKVIDTNLTGAFLGSREAIKYFVENDIKGNVINMSSVHEMIPWPLFVHYAASKGGMKQMTETLALEYAPKGIRVNNIGPGAMNTPINAEKFADPVQRADVESMIPMGYIGKPEEVAAVAAFLASSQASYVTGITLFADGGMTKYPSFQTGRG train_WT_idx000836 train +d-galactose N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MYTDLKDKVVVITGGSTGLGRAMAVRFGQEEAKVVINYYNNEEEALDAKKEVEEAGGQAIIVQGDVTKEEDVVNLVQTAIKEFGTLDVMINNAGVENPVPSHELSLDNWNKVIDTNLTGAFLGSREAIKYFVENDIKGNVINMSSVHEMIPWPLFVHYAASKGGMKLMTETLALEYAPKGIRVNNIGPGAMNTPINAEKFADPVQRADVESMIPMGYIGKPEEVAAVAAFLASSQASYVTGITLFADGGMTKYPSFQAGRG train_WT_idx000837 train +nadp+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKCSLGLEKCPDDTLRCFPKIEQPFGIVIFGASGDLTKRKLIPALNRLFEAGILPERFFVLGAARTKMDDKKFRSRFDANPDFLEHCSYISVDYQDPESFKQLKNTIETLIKRIDSSNLVFYLAVPPDLYIPILENLSKTGLNEKPARVVIEKPFGKDLESARRLEDTLQKYFQEDQIFRIDHYLGKETVQNILVFRFANFIFEEIWNNKFVDHVQITMAEDIGVEHRAGYFENVGLLRDIFQNHMLQILALIAMEPPSSFNGENFRNERVKLLRSIRPFPVEELESWIVRGQYGRGVVNGKEVPAYREEPGVAKDSNVETFVAMKLFIDNWRWSGVPFYLRSGKRLPKKITEVAVVFKKIPHSIFAGVPSDELEPNTIVFTLQPNEGISLEFQVKRPCPGMFPQLLSMDFRYEDYFGVKLPDAYERLLLDVILGDPTLFMRRDDLEVSWELLDPVLKAWENDPVRFSPYVYPAGTWGPREADLLIERDGRKWRKL train_WT_idx000841 train +d-glucose O=P(O)(O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MAEQVALSRTQVCGILREELFQGDAFHQSDTHIFIIMGASGDLAKKKIYPTIWWLFRDGLLPENTFIVGYARSRLTVADIRKQSEPFFKATPEEKLKLEDFFARNSYVAGQYDDAASYQRLNSHMNALHLGSQANRLFYLALPPTVYEAVTKNIHESCMSQIGWNRIIVEKPFGRDLQSSDRLSNHISSLFREDQIYRIDHYLGKEMVQNLMVLRFANRIFGPIWNRDNIACVILTFKEPFGTEGRGGYFDEFGIIRDVMQNHLLQMLCLVAMEKPASTNSDDVRDEKVKVLKCISEVQANNVVLGQYVGNPDGEGEATKGYLDDPTVPRGSTTATFAAVVLYVENERWDGVPFILRCGKALNERKAEVRLQFHDVAGDIFHQQCKRNELVIRVQPNEAVYTKMMTKKPGMFFNPEESELDLTYGNRYKNVKLPDAYERLILDVFCGSQMHFVRSDELREAWRIFTPLLHQIELEKPKPIPYIYGSRGPTEADELMKRVGFQYEGTYKWVNPHKL train_WT_idx000842 train +d-ribose N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSEGPVKFEKNTVISVFGASGDLAKKKTFPALFGLFREGYLDPSTKIFGYARSKLSMEEDLKSRVLPHLKKPHGEADDSKVEQFFKMVSYISGNYDTDEGFDELRTQIEKFEKSANVDVPHRLFYLALPPSVFLTVAKQIKSRVYAENGITRVIVEKPFGHDLASARELQKNLGPLFKEEELYRIDHYLGKELVKNLLVLRFGNQFLNASWNRDNIQSVQISFKERFGTEGRGGYFDSIGIIRDVMQNHLLQIMTLLTMERPVSFDPESIRDEKVKVLKAVAPIDTDDVLLGQYGKSEDGSKPAYVDDDTVDKDSKCVTFAAMTFNIENERWEGVPIMMRAGKALNESKVEIRLQYKAVASGVFKDIPNNELVIRVQPDAAVYLKFNAKTPGLSNATQVTDLNLTYASRYQDFWIPEAYEVLIRDALLGDHSNFVRDDELDISWGIFTPLLKHIERPDGPTPEIYPYGSRGPKGLKEYMQKHKYVMPEKHPYAWPVTKPEDTKDN train_WT_idx000844 train +l-arabinose N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAVTQTAQACDLVIFGAKGDLARRKLLPSLYQLEKAGQLNPDTRIIGVGRADWDKAAYTKVVREALETFMKETIDEGLWDTLSARLDFCNLDVNDTAAFSRLGAMLDQKNRITINYFAMPPSTFGAICKGLGEAKLNAKPARVVMEKPLGTSLATSQEINDQVGEYFEECQVYRIDHYLGKETVLNLLALRFANSLFVNNWDNRTIDHVEITVAEEVGIEGRWGYFDKAGQMRDMIQNHLLQILCMIAMSPPSDLSADSIRDEKVKVLKSLRRIDRSNVREKTVRGQYTAGFAQGKKVPGYLEEEGANKSSNTETFVAIRVDIDNWRWAGVPFYLRTGKRLPTKCSEVVVYFKTPELNLFKESWQDLPQNKLTIRLQPDEGVDIQVLNKVPGLDHKHNLQITKLDLSYSETFNQTHLADAYERLLLETMRGIQALFVRRDEVEEAWKWVDSITEAWAMDNDAPKPYQAGTWGPVASVAMITRDGRSWNEFE train_WT_idx000845 train +geraniol O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MAVTQTAQACDLVIFGAKGDLARRKLLPSLYQLEKAGQLNPDTRIIGVGRADWDKAAYTKVVREALETFMKETIDEGLWDTLSARLDFCNLDVNDTAAFSRLGAMLDQKNRITINYFAMPPSTFGAICKGLGEAKLNAKPARVVMEKPLGTSLATSQEINDQVGEYFEECQVYRIDHYLGKETVLNLLALRFANSLFVNNWDNRTIDHVEITVAEEVGIEGRWGYFDKAGQMRDMIQNHLLQILCMIAMSPPSDLSADSIRDEKVKVLKSLRRIDRSNVREKTVRGQYTAGFAQGKKVPGYLEEEGANKSSNTETFVAIRVDIDNWRWAGVPFYLRTGKRLPTKCSEVVVYFKTPELNLFKESWQDLPQNKLTIRLQPDEGVDIQVLNKVPGLDHKHNLQITKLDLSYSETFNQTHLADAYERLLLETMRGIQALFVRRDEVEEAWKWVDSITEAWAMDNDAPKPYQAGTWGPVASVAMITRDGRSWNEFE train_WT_idx000846 train +nerol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAVTQTAQACDLVIFGAKGDLARRKLLPSLYQLEKAGQLNPDTRIIGVGRADWDKAAYTKVVREALETFMKETIDEGLWDTLSARLDFCNLDVNDTAAFSRLGAMLDQKNRITINYFAMPPSTFGAICKGLGEAKLNAKPARVVMEKPLGTSLATSQEINDQVGEYFEECQVYRIDHYLGKETVLNLLALRFANSLFVNNWDNRTIDHVEITVAEEVGIEGRWGYFDKAGQMRDMIQNHLLQILCMIAMSPPSDLSADSIRDEKVKVLKSLRRIDRSNVREKTVRGQYTAGFAQGKKVPGYLEEEGANKSSNTETFVAIRVDIDNWRWAGVPFYLRTGKRLPTKCSEVVVYFKTPELNLFKESWQDLPQNKLTIRLQPDEGVDIQVLNKVPGLDHKHNLQITKLDLSYSETFNQTHLADAYERLLLETMRGIQALFVRRDEVEEAWKWVDSITEAWAMDNDAPKPYQAGTWGPVASVAMITRDGRSWNEFE train_WT_idx000847 train +cinnamyl alcohol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAVTQTAQACDLVIFGAKGDLARRKLLPSLYQLEKAGQLNPDTRIIGVGRADWDKAAYTKVVREALETFMKETIDEGLWDTLSARLDFCNLDVNDTAAFSRLGAMLDQKNRITINYFAMPPSTFGAICKGLGEAKLNAKPARVVMEKPLGTSLATSQEINDQVGEYFEECQVYRIDHYLGKETVLNLLALRFANSLFVNNWDNRTIDHVEITVAEEVGIEGRWGYFDKAGQMRDMIQNHLLQILCMIAMSPPSDLSADSIRDEKVKVLKSLRRIDRSNVREKTVRGQYTAGFAQGKKVPGYLEEEGANKSSNTETFVAIRVDIDNWRWAGVPFYLRTGKRLPTKCSEVVVYFKTPELNLFKESWQDLPQNKLTIRLQPDEGVDIQVLNKVPGLDHKHNLQITKLDLSYSETFNQTHLADAYERLLLETMRGIQALFVRRDEVEEAWKWVDSITEAWAMDNDAPKPYQAGTWGPVASVAMITRDGRSWNEFE train_WT_idx000848 train +nadph N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSIIVISGCATGIGAATRKVLEAAGHQIVGIDIRDAEVIADLSTAEGRKQAIADVLAKCSKGMDGLVLCAGLGPQTKVLGNVVSVNYFGATELMDAFLPALKKGHQPAAVVISSVASAHLAFDKNPLALALEAGEEAKARAIVEHAGEQGGNLAYAGSKNALTVAVRKRAAAWGEAGVRLNTIAPGATETPLLQAGLQDPRYGESIAKFVPPMGRRAEPSEMASVIAFLMSPAASYVHGAQIVIDGGIDAVMRPTQF train_WT_idx000850 train +nadph C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 MDPKYQRVELNDGHFMPVLGFGTYAPPEVPRNRAVEVTKLAIEAGFRHIDSAYLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCTFFQPQMVQPALESSLKKLQLDYVDLYLLHFPMALKPGETPLPKDENGKVIFDTVDLSATWEVMEKCKDAGLAKSIGVSNFNCRQLEMILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSKDIVLVAHSALGTQRHKLWVDPNSPVLLEDPVLCALAKKHKQTPALIALRYQLQRGVVVLAKSYNEQRIRENIQVFEFQLTSEDMKVLDGLNRNYRYVVMDFLMDHPDYPFSDEY train_WT_idx000851 train +nadph CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C MDPKYQRVELNDGHFMPVLGFGTYAPPEVPRNRAVEVTKLAIEAGFRHIDSAYLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCTFFQPQMVQPALESSLKKLQLDYVDLYLLHFPMALKPGETPLPKDENGKVIFDTVDLSATWEVMEKCKDAGLAKSIGVSNFNCRQLEMILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSKDIVLVAHSALGTQRHKLWVDPNSPVLLEDPVLCALAKKHKQTPALIALRYQLQRGVVVLAKSYNEQRIRENIQVFEFQLTSEDMKVLDGLNRNYRYVVMDFLMDHPDYPFSDEY train_WT_idx000852 train +nadph C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C MDPKYQRVELNDGHFMPVLGFGTYAPPEVPRNRAVEVTKLAIEAGFRHIDSAYLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCTFFQPQMVQPALESSLKKLQLDYVDLYLLHFPMALKPGETPLPKDENGKVIFDTVDLSATWEVMEKCKDAGLAKSIGVSNFNCRQLEMILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSKDIVLVAHSALGTQRHKLWVDPNSPVLLEDPVLCALAKKHKQTPALIALRYQLQRGVVVLAKSYNEQRIRENIQVFEFQLTSEDMKVLDGLNRNYRYVVMDFLMDHPDYPFSDEY train_WT_idx000853 train +nadph O[C@H]1CCc2ccccc21 MDPKYQRVELNDGHFMPVLGFGTYAPPEVPRNRAVEVTKLAIEAGFRHIDSAYLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCTFFQPQMVQPALESSLKKLQLDYVDLYLLHFPMALKPGETPLPKDENGKVIFDTVDLSATWEVMEKCKDAGLAKSIGVSNFNCRQLEMILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSKDIVLVAHSALGTQRHKLWVDPNSPVLLEDPVLCALAKKHKQTPALIALRYQLQRGVVVLAKSYNEQRIRENIQVFEFQLTSEDMKVLDGLNRNYRYVVMDFLMDHPDYPFSDEY train_WT_idx000854 train +nadph OC1C=CC=CC1O MDPKYQRVELNDGHFMPVLGFGTYAPPEVPRNRAVEVTKLAIEAGFRHIDSAYLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCTFFQPQMVQPALESSLKKLQLDYVDLYLLHFPMALKPGETPLPKDENGKVIFDTVDLSATWEVMEKCKDAGLAKSIGVSNFNCRQLEMILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSKDIVLVAHSALGTQRHKLWVDPNSPVLLEDPVLCALAKKHKQTPALIALRYQLQRGVVVLAKSYNEQRIRENIQVFEFQLTSEDMKVLDGLNRNYRYVVMDFLMDHPDYPFSDEY train_WT_idx000855 train +nadph CC(=O)C(C)=O MDPKYQRVELNDGHFMPVLGFGTYAPPEVPRNRAVEVTKLAIEAGFRHIDSAYLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCTFFQPQMVQPALESSLKKLQLDYVDLYLLHFPMALKPGETPLPKDENGKVIFDTVDLSATWEVMEKCKDAGLAKSIGVSNFNCRQLEMILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSKDIVLVAHSALGTQRHKLWVDPNSPVLLEDPVLCALAKKHKQTPALIALRYQLQRGVVVLAKSYNEQRIRENIQVFEFQLTSEDMKVLDGLNRNYRYVVMDFLMDHPDYPFSDEY train_WT_idx000856 train +nadph CC12CCC(C(=O)C1=O)C2(C)C MDPKYQRVELNDGHFMPVLGFGTYAPPEVPRNRAVEVTKLAIEAGFRHIDSAYLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCTFFQPQMVQPALESSLKKLQLDYVDLYLLHFPMALKPGETPLPKDENGKVIFDTVDLSATWEVMEKCKDAGLAKSIGVSNFNCRQLEMILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSKDIVLVAHSALGTQRHKLWVDPNSPVLLEDPVLCALAKKHKQTPALIALRYQLQRGVVVLAKSYNEQRIRENIQVFEFQLTSEDMKVLDGLNRNYRYVVMDFLMDHPDYPFSDEY train_WT_idx000857 train +nadph O=Cc1cccc([N+](=O)[O-])c1 MDPKYQRVELNDGHFMPVLGFGTYAPPEVPRNRAVEVTKLAIEAGFRHIDSAYLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCTFFQPQMVQPALESSLKKLQLDYVDLYLLHFPMALKPGETPLPKDENGKVIFDTVDLSATWEVMEKCKDAGLAKSIGVSNFNCRQLEMILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSKDIVLVAHSALGTQRHKLWVDPNSPVLLEDPVLCALAKKHKQTPALIALRYQLQRGVVVLAKSYNEQRIRENIQVFEFQLTSEDMKVLDGLNRNYRYVVMDFLMDHPDYPFSDEY train_WT_idx000858 train +nadph C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 MAAACRSVKGLVAVITGGASGLGLATAERLVGQGASAVLLDLPNSGGEAQAKKLGNNCVFAPADVTSEKDVQTALALAKGKFGRVDVAVNCAGIAVASKTYNLKKGQTHTLEDFQRVLDVNLMGTFNVIRLVAGEMGQNEPDQGGQRGVIINTASVAAFEGQVGQAAYSASKGGIVGMTLPIARDLAPIGIRVMTIAPGLFGTPLLTSLPEKVCNFLASQVPFPSRLGDPAEYAHLVQAIIENPFLNGEVIRLDGAIRMQP train_WT_idx000861 train +nadph N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAAACRSVKGLVAVITGGASGLGLATAERLVGQGASAVLLDLPNSGGEAQAKKLGNNCVFAPADVTSEKDVQTALALAKGKFGRVDVAVNCAGIAVASKTYNLKKGQTHTLEDFQRVLDVNLMGTFNVIRLVAGEMGQNEPDQGGQRGVIINTASVAAFEGQVGQAAYSASKGGIVGMTLPIARDLAPIGIRVMTIAPGLFGTPLLTSLPEKVCNFLASQVPFPSRLGDPAEYAHLVQAIIENPFLNGEVIRLDGAIRMQP train_WT_idx000862 train +nadph N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSSKLHCVKLNDGHFIPALGFGTYKPKEVPKSKSLEAAHLAIDVGYRHIDTASAYQVEEEIGQAIQSKIKAGVVKREDMFITTKLWCSCFRTEMVRPALEKSLKNLQLDYVDLFLIHYPVPIKSSVDESPLDEKGKFLLDTVDFCDTWEMLEKCKDAGLVKSIGVSNFNHKQLERLLNKPGLKYKPVCNQVECHLYLNQSKLLDYCKSKDIVLVAYGALGTQRYKEWVDQNSPVLLDDPILCDVAKKNKRSPALIALRYLFQRGVVPLAQSFKENEMRENLQVFEFQLSPEDMKTLDGLNKNFRYLSAEFLADHPEYPFSEEY train_WT_idx000863 train +nadph CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@@H]1O MSSKLHCVKLNDGHFIPALGFGTYKPKEVPKSKSLEAAHLAIDVGYRHIDTASAYQVEEEIGQAIQSKIKAGVVKREDMFITTKLWCSCFRTEMVRPALEKSLKNLQLDYVDLFLIHYPVPIKSSVDESPLDEKGKFLLDTVDFCDTWEMLEKCKDAGLVKSIGVSNFNHKQLERLLNKPGLKYKPVCNQVECHLYLNQSKLLDYCKSKDIVLVAYGALGTQRYKEWVDQNSPVLLDDPILCDVAKKNKRSPALIALRYLFQRGVVPLAQSFKENEMRENLQVFEFQLSPEDMKTLDGLNKNFRYLSAEFLADHPEYPFSEEY train_WT_idx000864 train +nadph O=C1Nc2ccccc2C1=O MSSKLHCVKLNDGHFIPALGFGTYKPKEVPKSKSLEAAHLAIDVGYRHIDTASAYQVEEEIGQAIQSKIKAGVVKREDMFITTKLWCSCFRTEMVRPALEKSLKNLQLDYVDLFLIHYPVPIKSSVDESPLDEKGKFLLDTVDFCDTWEMLEKCKDAGLVKSIGVSNFNHKQLERLLNKPGLKYKPVCNQVECHLYLNQSKLLDYCKSKDIVLVAYGALGTQRYKEWVDQNSPVLLDDPILCDVAKKNKRSPALIALRYLFQRGVVPLAQSFKENEMRENLQVFEFQLSPEDMKTLDGLNKNFRYLSAEFLADHPEYPFSEEY train_WT_idx000866 train +nadph O=Cc1ccc(Cl)cc1 MSSKLHCVKLNDGHFIPALGFGTYKPKEVPKSKSLEAAHLAIDVGYRHIDTASAYQVEEEIGQAIQSKIKAGVVKREDMFITTKLWCSCFRTEMVRPALEKSLKNLQLDYVDLFLIHYPVPIKSSVDESPLDEKGKFLLDTVDFCDTWEMLEKCKDAGLVKSIGVSNFNHKQLERLLNKPGLKYKPVCNQVECHLYLNQSKLLDYCKSKDIVLVAYGALGTQRYKEWVDQNSPVLLDDPILCDVAKKNKRSPALIALRYLFQRGVVPLAQSFKENEMRENLQVFEFQLSPEDMKTLDGLNKNFRYLSAEFLADHPEYPFSEEY train_WT_idx000867 train +nadph C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O MSSKLHCVKLNDGHFIPALGFGTYKPKEVPKSKSLEAAHLAIDVGYRHIDTASAYQVEEEIGQAIQSKIKAGVVKREDMFITTKLWCSCFRTEMVRPALEKSLKNLQLDYVDLFLIHYPVPIKSSVDESPLDEKGKFLLDTVDFCDTWEMLEKCKDAGLVKSIGVSNFNHKQLERLLNKPGLKYKPVCNQVECHLYLNQSKLLDYCKSKDIVLVAYGALGTQRYKEWVDQNSPVLLDDPILCDVAKKNKRSPALIALRYLFQRGVVPLAQSFKENEMRENLQVFEFQLSPEDMKTLDGLNKNFRYLSAEFLADHPEYPFSEEY train_WT_idx000869 train +nadph C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O MSSKLHCVKLNDGHFIPALGFGTYKPKEVPKSKSLEAAHLAIDVGYRHIDTASAYQVEEEIGQAIQSKIKAGVVKREDMFITTKLWCSCFRTEMVRPALEKSLKNLQLDYVDLFLIHYPVPIKSSVDESPLDEKGKFLLDTVDFCDTWEMLEKCKDAGLVKSIGVSNFNHKQLERLLNKPGLKYKPVCNQVECHLYLNQSKLLDYCKSKDIVLVAYGALGTQRYKEWVDQNSPVLLDDPILCDVAKKNKRSPALIALRYLFQRGVVPLAQSFKENEMRENLQVFEFQLSPEDMKTLDGLNKNFRYLSAEFLADHPEYPFSEEY train_WT_idx000870 train +nadph C[C@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C MSSKLHCVKLNDGHFIPALGFGTYKPKEVPKSKSLEAAHLAIDVGYRHIDTASAYQVEEEIGQAIQSKIKAGVVKREDMFITTKLWCSCFRTEMVRPALEKSLKNLQLDYVDLFLIHYPVPIKSSVDESPLDEKGKFLLDTVDFCDTWEMLEKCKDAGLVKSIGVSNFNHKQLERLLNKPGLKYKPVCNQVECHLYLNQSKLLDYCKSKDIVLVAYGALGTQRYKEWVDQNSPVLLDDPILCDVAKKNKRSPALIALRYLFQRGVVPLAQSFKENEMRENLQVFEFQLSPEDMKTLDGLNKNFRYLSAEFLADHPEYPFSEEY train_WT_idx000872 train +nadph C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C MSSKLHCVKLNDGHFIPALGFGTYKPKEVPKSKSLEAAHLAIDVGYRHIDTASAYQVEEEIGQAIQSKIKAGVVKREDMFITTKLWCSCFRTEMVRPALEKSLKNLQLDYVDLFLIHYPVPIKSSVDESPLDEKGKFLLDTVDFCDTWEMLEKCKDAGLVKSIGVSNFNHKQLERLLNKPGLKYKPVCNQVECHLYLNQSKLLDYCKSKDIVLVAYGALGTQRYKEWVDQNSPVLLDDPILCDVAKKNKRSPALIALRYLFQRGVVPLAQSFKENEMRENLQVFEFQLSPEDMKTLDGLNKNFRYLSAEFLADHPEYPFSEEY train_WT_idx000873 train +nadph C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 MSSKLHCVKLNDGHFIPALGFGTYKPKEVPKSKSLEAAHLAIDVGYRHIDTASAYQVEEEIGQAIQSKIKAGVVKREDMFITTKLWCSCFRTEMVRPALEKSLKNLQLDYVDLFLIHYPVPIKSSVDESPLDEKGKFLLDTVDFCDTWEMLEKCKDAGLVKSIGVSNFNHKQLERLLNKPGLKYKPVCNQVECHLYLNQSKLLDYCKSKDIVLVAYGALGTQRYKEWVDQNSPVLLDDPILCDVAKKNKRSPALIALRYLFQRGVVPLAQSFKENEMRENLQVFEFQLSPEDMKTLDGLNKNFRYLSAEFLADHPEYPFSEEY train_WT_idx000874 train +nadph C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C MSSKLHCVKLNDGHFIPALGFGTYKPKEVPKSKSLEAAHLAIDVGYRHIDTASAYQVEEEIGQAIQSKIKAGVVKREDMFITTKLWCSCFRTEMVRPALEKSLKNLQLDYVDLFLIHYPVPIKSSVDESPLDEKGKFLLDTVDFCDTWEMLEKCKDAGLVKSIGVSNFNHKQLERLLNKPGLKYKPVCNQVECHLYLNQSKLLDYCKSKDIVLVAYGALGTQRYKEWVDQNSPVLLDDPILCDVAKKNKRSPALIALRYLFQRGVVPLAQSFKENEMRENLQVFEFQLSPEDMKTLDGLNKNFRYLSAEFLADHPEYPFSEEY train_WT_idx000876 train +nadph C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAHVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY train_WT_idx000877 train +nadph O=CCO MDRIIQSPGKYIQGADVINRLGEYLKPLAERWLVVGDKFVLGFAQSTVEKSFKDAGLVVEIAPFGGECSQNEIDRLRGIAETAQCGAILGIGGGKTLDTAKALAHFMGVPVAIAPTIASTDAPCSALSVIYTDEGEFDRYLLLPNNPNMVIVDTKIVAGAPARLLAAGIGDALATWFEARACSRSGATTMAGGKCTQAALALAELCYNTLLEEGEKAMLAAEQHVVTPALERVIEANTYLSGVGFESGGLAAAHAVHNGLTAIPDAHHYYHGEKVAFGTLTQLVLENAPVEEIETVAALSHAVGLPITLAQLDIKEDVPAKMRIVAEAACAEGETIHNMPGGATPDQVYAALLVADQYGQRFLQEWE train_WT_idx000878 train +nadph CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@@H]1O MNSKQQTVRLSDGHFIPVLGFGTYAPREVPKSKALEATKIAIDAGFRHIDSAAVYQNEKEVGLAIRSKIADGTVKREDIFYTSKVWCTFNHPERVQVCLEQSLKQLQLEYVDLYLIHFPMALKPEEDLKAKDENEKLLFDVVDICDTWKAMEKCKDAGLAKSIGVSNFNRRQLEKILNKPGLKHRPVCNQVECHPYLNQRKLLDFCKSKDIVLVAYSALGSHRETRCVDKSLPVLLADPVLCAIAKKYNWTPALIALRYQLERGVVVLAKSFTEKRIKENMQVFEFQLTSEDMKVLDGLNKNIRYMSGSRFQGHPDFPFLDEY train_WT_idx000881 train +nadph CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2=O MNSKQQTVRLSDGHFIPVLGFGTYAPREVPKSKALEATKIAIDAGFRHIDSAAVYQNEKEVGLAIRSKIADGTVKREDIFYTSKVWCTFNHPERVQVCLEQSLKQLQLEYVDLYLIHFPMALKPEEDLKAKDENEKLLFDVVDICDTWKAMEKCKDAGLAKSIGVSNFNRRQLEKILNKPGLKHRPVCNQVECHPYLNQRKLLDFCKSKDIVLVAYSALGSHRETRCVDKSLPVLLADPVLCAIAKKYNWTPALIALRYQLERGVVVLAKSFTEKRIKENMQVFEFQLTSEDMKVLDGLNKNIRYMSGSRFQGHPDFPFLDEY train_WT_idx000883 train +nadph O=Cc1ccc(Cl)cc1 MNSKQQTVRLSDGHFIPVLGFGTYAPREVPKSKALEATKIAIDAGFRHIDSAAVYQNEKEVGLAIRSKIADGTVKREDIFYTSKVWCTFNHPERVQVCLEQSLKQLQLEYVDLYLIHFPMALKPEEDLKAKDENEKLLFDVVDICDTWKAMEKCKDAGLAKSIGVSNFNRRQLEKILNKPGLKHRPVCNQVECHPYLNQRKLLDFCKSKDIVLVAYSALGSHRETRCVDKSLPVLLADPVLCAIAKKYNWTPALIALRYQLERGVVVLAKSFTEKRIKENMQVFEFQLTSEDMKVLDGLNKNIRYMSGSRFQGHPDFPFLDEY train_WT_idx000884 train +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MNSKQQTVRLSDGHFIPVLGFGTYAPREVPKSKALEATKIAIDAGFRHIDSAAVYQNEKEVGLAIRSKIADGTVKREDIFYTSKVWCTFNHPERVQVCLEQSLKQLQLEYVDLYLIHFPMALKPEEDLKAKDENEKLLFDVVDICDTWKAMEKCKDAGLAKSIGVSNFNRRQLEKILNKPGLKHRPVCNQVECHPYLNQRKLLDFCKSKDIVLVAYSALGSHRETRCVDKSLPVLLADPVLCAIAKKYNWTPALIALRYQLERGVVVLAKSFTEKRIKENMQVFEFQLTSEDMKVLDGLNKNIRYMSGSRFQGHPDFPFLDEY train_WT_idx000885 train +nadph C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 MNSKQQTVRLSDGHFIPVLGFGTYAPREVPKSKALEATKIAIDAGFRHIDSAAVYQNEKEVGLAIRSKIADGTVKREDIFYTSKVWCTFNHPERVQVCLEQSLKQLQLEYVDLYLIHFPMALKPEEDLKAKDENEKLLFDVVDICDTWKAMEKCKDAGLAKSIGVSNFNRRQLEKILNKPGLKHRPVCNQVECHPYLNQRKLLDFCKSKDIVLVAYSALGSHRETRCVDKSLPVLLADPVLCAIAKKYNWTPALIALRYQLERGVVVLAKSFTEKRIKENMQVFEFQLTSEDMKVLDGLNKNIRYMSGSRFQGHPDFPFLDEY train_WT_idx000887 train +nadph C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 MNSKQQTVRLSDGHFIPVLGFGTYAPREVPKSKALEATKIAIDAGFRHIDSAAVYQNEKEVGLAIRSKIADGTVKREDIFYTSKVWCTFNHPERVQVCLEQSLKQLQLEYVDLYLIHFPMALKPEEDLKAKDENEKLLFDVVDICDTWKAMEKCKDAGLAKSIGVSNFNRRQLEKILNKPGLKHRPVCNQVECHPYLNQRKLLDFCKSKDIVLVAYSALGSHRETRCVDKSLPVLLADPVLCAIAKKYNWTPALIALRYQLERGVVVLAKSFTEKRIKENMQVFEFQLTSEDMKVLDGLNKNIRYMSGSRFQGHPDFPFLDEY train_WT_idx000890 train +nadph C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)C=O MNSKQQTVRLSDGHFIPVLGFGTYAPREVPKSKALEATKIAIDAGFRHIDSAAVYQNEKEVGLAIRSKIADGTVKREDIFYTSKVWCTFNHPERVQVCLEQSLKQLQLEYVDLYLIHFPMALKPEEDLKAKDENEKLLFDVVDICDTWKAMEKCKDAGLAKSIGVSNFNRRQLEKILNKPGLKHRPVCNQVECHPYLNQRKLLDFCKSKDIVLVAYSALGSHRETRCVDKSLPVLLADPVLCAIAKKYNWTPALIALRYQLERGVVVLAKSFTEKRIKENMQVFEFQLTSEDMKVLDGLNKNIRYMSGSRFQGHPDFPFLDEY train_WT_idx000892 train +nadph C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O MNSKQQTVRLSDGHFIPVLGFGTYAPREVPKSKALEATKIAIDAGFRHIDSAAVYQNEKEVGLAIRSKIADGTVKREDIFYTSKVWCTFNHPERVQVCLEQSLKQLQLEYVDLYLIHFPMALKPEEDLKAKDENEKLLFDVVDICDTWKAMEKCKDAGLAKSIGVSNFNRRQLEKILNKPGLKHRPVCNQVECHPYLNQRKLLDFCKSKDIVLVAYSALGSHRETRCVDKSLPVLLADPVLCAIAKKYNWTPALIALRYQLERGVVVLAKSFTEKRIKENMQVFEFQLTSEDMKVLDGLNKNIRYMSGSRFQGHPDFPFLDEY train_WT_idx000893 train +nadph C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O MDSKHQCVKLNDGHFMPVLGFGTYAPPEVPRSKALEVTKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSTFHRPELVRPALENSLKKAQLDYVDLYLIHSPMSLKPGEELSPTDENGKVIFDIVDLCTTWEAMEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNRSKLLDFCKSKDIVLVAYSALGSQRDKRWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTAEDMKAIDGLDRNLHYFNSDSFASHPNYPYSDEY train_WT_idx000894 train +nadph C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 MDSKHQCVKLNDGHFMPVLGFGTYAPPEVPRSKALEVTKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSTFHRPELVRPALENSLKKAQLDYVDLYLIHSPMSLKPGEELSPTDENGKVIFDIVDLCTTWEAMEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNRSKLLDFCKSKDIVLVAYSALGSQRDKRWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTAEDMKAIDGLDRNLHYFNSDSFASHPNYPYSDEY train_WT_idx000895 train +nadph Cc1ncc(CO)c(C=O)c1O MPIVSGFKVGPIGFGLMGLTWKPKQTPDEEAFEVMNYALSQGSNYWDAGEFYGVDPPTSNLDLLARYFEKYPENANKVFLSVKGGLDFKTLVPDGNPDFVSKSVENVIAHLRGTKKLDLFQCARVDPNVPIETTMKTLKGFVDSGKISCVGLSEVSAETIKRAHAVVPIAAVEVEYSLFSRDIETNGIMDICRKLSIPIIAYSPFCRGLLTGRIKTVEDLKEFAKSFPFLEYLDRFSPDVFAKNLPFLQAVEQLAKKFGMTMPEFSLLFIMASGNGLVIPIPGSTSVSRTKSNLNALNKSLSPEQFKEAKEVLSKYPIYGLRYNEQLAGTLSV train_WT_idx000896 train +nadph O=Cc1ccccc1C=O MPIVSGFKVGPIGFGLMGLTWKPKQTPDEEAFEVMNYALSQGSNYWDAGEFYGVDPPTSNLDLLARYFEKYPENANKVFLSVKGGLDFKTLVPDGNPDFVSKSVENVIAHLRGTKKLDLFQCARVDPNVPIETTMKTLKGFVDSGKISCVGLSEVSAETIKRAHAVVPIAAVEVEYSLFSRDIETNGIMDICRKLSIPIIAYSPFCRGLLTGRIKTVEDLKEFAKSFPFLEYLDRFSPDVFAKNLPFLQAVEQLAKKFGMTMPEFSLLFIMASGNGLVIPIPGSTSVSRTKSNLNALNKSLSPEQFKEAKEVLSKYPIYGLRYNEQLAGTLSV train_WT_idx000898 train +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MPIVSGFKVGPIGFGLMGLTWKPKQTPDEEAFEVMNYALSQGSNYWDAGEFYGVDPPTSNLDLLARYFEKYPENANKVFLSVKGGLDFKTLVPDGNPDFVSKSVENVIAHLRGTKKLDLFQCARVDPNVPIETTMKTLKGFVDSGKISCVGLSEVSAETIKRAHAVVPIAAVEVEYSLFSRDIETNGIMDICRKLSIPIIAYSPFCRGLLTGRIKTVEDLKEFAKSFPFLEYLDRFSPDVFAKNLPFLQAVEQLAKKFGMTMPEFSLLFIMASGNGLVIPIPGSTSVSRTKSNLNALNKSLSPEQFKEAKEVLSKYPIYGLRYNEQLAGTLSV train_WT_idx000900 train +nadph OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO MAPLKLNSRNLSQIAAAGGALVKIPTYQRGRAVKEGIVHIGVGGFHRAHLAVYIDQLMQKHGVNDYAICGVGLQPFDSAMRDALASQDHLYTLIERSAKGSFAHVIGSINSYLFAPDNREAVIAKMAHPDTKIVSLTITESGYYYNENTHELQSEHPDIQFDLDPANEKAPRTTFGFLYAGLTRRYQQGLKPFTVMSCDNMQKNGSITRHMLESFARLRNPEVAEWIAEEGAFPNAMVDRITPQTSETDKTALAEKFGIVDSWPVVTEPFTQWVIEDQFSDGRPPFEKVGVQVVKDVHAVEQFEKHKLRLLNGSHSALGYPGQLAGFQYVHEVMANPLFRKFVWQMMQEEVKPLLPEIPGVDIDEYCNTLIERFTNPTIMDQLPRICLNASGKIPQFIMPSIAEAIWETGPFRRLCFVAAAWFHYIKGVDDRGKPFEVVDPMREELQAKARAGGNDPSELLSIKSLFGDDLRNDERFLREITTAMNDIARDGIMKTLPKYIN train_WT_idx000901 train +nadph N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAPLKLNSRNLSQIAAAGGALVKIPTYQRGRAVKEGIVHIGVGGFHRAHLAVYIDQLMQKHGVNDYAICGVGLQPFDSAMRDALASQDHLYTLIERSAKGSFAHVIGSINSYLFAPDNREAVIAKMAHPDTKIVSLTITESGYYYNENTHELQSEHPDIQFDLDPANEKAPRTTFGFLYAGLTRRYQQGLKPFTVMSCDNMQKNGSITRHMLESFARLRNPEVAEWIAEEGAFPNAMVDRITPQTSETDKTALAEKFGIVDSWPVVTEPFTQWVIEDQFSDGRPPFEKVGVQVVKDVHAVEQFEKHKLRLLNGSHSALGYPGQLAGFQYVHEVMANPLFRKFVWQMMQEEVKPLLPEIPGVDIDEYCNTLIERFTNPTIMDQLPRICLNASGKIPQFIMPSIAEAIWETGPFRRLCFVAAAWFHYIKGVDDRGKPFEVVDPMREELQAKARAGGNDPSELLSIKSLFGDDLRNDERFLREITTAMNDIARDGIMKTLPKYIN train_WT_idx000902 train +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAPLKLNSRNLSQIAAAGGALVKIPTYQRGRAVKEGIVHIGVGGFHRAHLAVYIDQLMQKHGVNDYAICGVGLQPFDSAMRDALASQDHLYTLIERSAKGSFAHVIGSINSYLFAPDNREAVIAKMAHPDTKIVSLTITESGYYYNENTHELQSEHPDIQFDLDPANEKAPRTTFGFLYAGLTRRYQQGLKPFTVMSCDNMQKNGSITRHMLESFARLRNPEVAEWIAEEGAFPNAMVDRITPQTSETDKTALAEKFGIVDSWPVVTEPFTQWVIEDQFSDGRPPFEKVGVQVVKDVHAVEQFEKHKLRLLNGSHSALGYPGQLAGFQYVHEVMANPLFRKFVWQMMQEEVKPLLPEIPGVDIDEYCNTLIERFTNPTIMDQLPRICLNASGKIPQFIMPSIAEAIWETGPFRRLCFVAAAWFHYIKGVDDRGKPFEVVDPMREELQAKARAGGNDPSELLSIKSLFGDDLRNDERFLREITTAMNDIARDGIMKTLPKYIN train_WT_idx000903 train +nadph O=C(CO)CO MSSGRTVTLNTGYKIPQIGYGTWQAAPGEVGAGVFEALKVGYRHLDLAKVYGNQKEVGEGIKKALAEVPGLKREDIFITSKLWNNSHKPEDVEPALDDTLAELGLDYLDLYLIHWPVAFAPGADLFPKSEDGSEVQLNQNVSIVQTWKAMTELPKSKVRSVGVSNFTIEHLDAVIEATGVVPAVNQIERHPRLPNQPLIDYCAKKGIIITAYSAFGNNTKGLPLLVSSDEVKAVADNLSKKQGKTVTPAQVILAWSQIGGHTVIPKSVTKARIAENFQEVELDDEAIAALNKLGEKPQRFNIPYTYKPRWNINLFNTEEEKAAAHTAVIKL train_WT_idx000905 train +nadph O=C[C@@H](O)CO MSSGRTVTLNTGYKIPQIGYGTWQAAPGEVGAGVFEALKVGYRHLDLAKVYGNQKEVGEGIKKALAEVPGLKREDIFITSKLWNNSHKPEDVEPALDDTLAELGLDYLDLYLIHWPVAFAPGADLFPKSEDGSEVQLNQNVSIVQTWKAMTELPKSKVRSVGVSNFTIEHLDAVIEATGVVPAVNQIERHPRLPNQPLIDYCAKKGIIITAYSAFGNNTKGLPLLVSSDEVKAVADNLSKKQGKTVTPAQVILAWSQIGGHTVIPKSVTKARIAENFQEVELDDEAIAALNKLGEKPQRFNIPYTYKPRWNINLFNTEEEKAAAHTAVIKL train_WT_idx000906 train +nadph O=CC=O MSSGRTVTLNTGYKIPQIGYGTWQAAPGEVGAGVFEALKVGYRHLDLAKVYGNQKEVGEGIKKALAEVPGLKREDIFITSKLWNNSHKPEDVEPALDDTLAELGLDYLDLYLIHWPVAFAPGADLFPKSEDGSEVQLNQNVSIVQTWKAMTELPKSKVRSVGVSNFTIEHLDAVIEATGVVPAVNQIERHPRLPNQPLIDYCAKKGIIITAYSAFGNNTKGLPLLVSSDEVKAVADNLSKKQGKTVTPAQVILAWSQIGGHTVIPKSVTKARIAENFQEVELDDEAIAALNKLGEKPQRFNIPYTYKPRWNINLFNTEEEKAAAHTAVIKL train_WT_idx000908 train +nadph OC1OC[C@@H](O)[C@@H](O)[C@H]1O MSSGRTVTLNTGYKIPQIGYGTWQAAPGEVGAGVFEALKVGYRHLDLAKVYGNQKEVGEGIKKALAEVPGLKREDIFITSKLWNNSHKPEDVEPALDDTLAELGLDYLDLYLIHWPVAFAPGADLFPKSEDGSEVQLNQNVSIVQTWKAMTELPKSKVRSVGVSNFTIEHLDAVIEATGVVPAVNQIERHPRLPNQPLIDYCAKKGIIITAYSAFGNNTKGLPLLVSSDEVKAVADNLSKKQGKTVTPAQVILAWSQIGGHTVIPKSVTKARIAENFQEVELDDEAIAALNKLGEKPQRFNIPYTYKPRWNINLFNTEEEKAAAHTAVIKL train_WT_idx000909 train +nadph O=CC(=O)O MDIIFYHPTFDTQWWIEALRKAIPQARVRAWKSGDNDSADYALVWHPPVEMLAGRDLKAVFALGAGVDSILSKLQAHPEMLNPSVPLFRLEDTGMGEQMQEYAVSQVLHWFRRFDDYRIQQNSSHWQPLPEYHREDFTIGILGAGVLGSKVAQSLQTWRFPLRCWSRTRKSWPGVQSFAGREELSAFLSQCRVLINLLPNTPETVGIINQQLLEKLPDGAYLLNLARGVHVVEDDLLAALDSGKVKGAMLDVFNREPLPPESPLWQHPRVTITPHVAAITRPAEAVEYISRTIAQLEKGERVCGQVDRARGY train_WT_idx000910 train +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAGKKVCIVGSGDWGSAIAKIVGGNAAQLAQFDPRVTMWVFEEDIGGKKLTEIINTHQENVKYLPGHKLPPNVVAVPDVVKAAADADILIFVVPHQFIGKICDEIKGHLKANAIGISLIKGVNEGPKGLKLISEVIGEHLGIPMSVLMGANIASEVADEKFCETTIGCKDQAQGQLLKQLMQTPNFRIVVTQEVNTVEICGALKDLVAVGAGFCDGIGFGDNTKAAVIRLGLMEMIAFAKLFCSGPVSPATFLESCGVADLITTCYGGRNRKVAEAFARTGKSIEQLEKEMLNGQKLQGPETARELHSILQHKGLVDWFPLFMAVYKVCYQGQPVGEFIRCLQNHPEHM train_WT_idx000911 train +nadph N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAGKKVCIVGSGDWGSAIAKIVGGNAAQLAQFDPRVTMWVFEEDIGGKKLTEIINTHQENVKYLPGHKLPPNVVAVPDVVKAAADADILIFVVPHQFIGKICDEIKGHLKANAIGISLIKGVNEGPKGLKLISEVIGEHLGIPMSVLMGANIASEVADEKFCETTIGCKDQAQGQLLKQLMQTPNFRIVVTQEVNTVEICGALKDLVAVGAGFCDGIGFGDNTKAAVIRLGLMEMIAFAKLFCSGPVSPATFLESCGVADLITTCYGGRNRKVAEAFARTGKSIEQLEKEMLNGQKLQGPETARELHSILQHKGLVDWFPLFMAVYKVCYQGQPVGEFIRCLQNHPEHM train_WT_idx000912 train +nadph O=P(O)(O)OC[C@H](O)CO MAGKKVCIVGSGDWGSAIAKIVGGNAAQLAQFDPRVTMWVFEEDIGGKKLTEIINTHQENVKYLPGHKLPPNVVAVPDVVKAAADADILIFVVPHQFIGKICDEIKGHLKANAIGISLIKGVNEGPKGLKLISEVIGEHLGIPMSVLMGANIASEVADEKFCETTIGCKDQAQGQLLKQLMQTPNFRIVVTQEVNTVEICGALKDLVAVGAGFCDGIGFGDNTKAAVIRLGLMEMIAFAKLFCSGPVSPATFLESCGVADLITTCYGGRNRKVAEAFARTGKSIEQLEKEMLNGQKLQGPETARELHSILQHKGLVDWFPLFMAVYKVCYQGQPVGEFIRCLQNHPEHM train_WT_idx000913 train +nadph O=C([O-])C[C@H](O)C(=O)[O-] MGLSTVYSPAGPRLVPAPLGRCRSAQPRRPRRAPLATVRCSVDATKQAQDGVATAVATEAPASRKECFGVFCTTYDLKAEDKTKSWRKLVNVAVSGAAGMISNHLLFKLASGEVFGQDQPIALKLLGSERSFQALEGVAMELEDSLYPLLREVSIGIDPYVVFQDVDWALLIGAKPRGPGMERAALLDINGQIFADQGKALNAVASRNDEVLVVGNPCNTNALICLKNAPNIPAKNFHALTRLDENRAKCQLALKAGVFYDKVSNVTIWGNHSTTQVPDFLNAKIDGRPVKEVIKDTKWLEEEFTLTVQKRGGVLIQKWGRSSAASTAVSIVDAIRSLVTPTPEGDWFSTGVYTTGNPYGIAEDIVFSMPCRSKGDGDYELASDVLMDDFLWERIKKSEAELLAEKKCVAHLTGEGNAFCDLPEDTMLPGEV train_WT_idx000916 train +nadph O=C([O-])C[C@H](O)C(=O)[O-] MAVAELSPCYQTQIVKPPHLSWLSNNHKLNLLGLPKASRITEICCSLAPNQVQTPVAVPTGAQSIKPECYGVFCWTYDLKKEEETRSWKKMITIAISGAAGTISNHLLFKLASGVVFGPDQPIALKLLGSEKSFHALEGVAMELEDSLYPLLREVSIGIDPYEVFEDAEWALLIGAKPRGPGMERADLLDINGKIYAEQGKALNAVASPNVKVIVVGNPCNTNALICLKNPPNIPAKNFHSLTRLDENRAKCQLALKAGVFYDKVSNVTIWGNHSTTQVPDFVNAQIGGVPVKEVIKAQKWLEEEFTEKVRKRGGVLIQKWGRSSAASTAVSIVDAINPLITPTPPGDWFPSGVYTNGNPYGIAEDLIYSMPCRSKGDGDYELVKDVIFDDYLRKRIKTSEEELLAEKRCTAHLTGEGIAVCDLPAGDTMLPGEM train_WT_idx000917 train +nadph [K+] MKVAVLPGDGIGPEVTEAALKVLRALDEAEGLGLAYEVFPFGGAAIDAFGEPFPEPTRKGVEEAEAVLLGSVGGPKWDGLPRKIRPETGLLSLRKSQDLFANLRPAKVFPGLERLSPLKEEIARGVDVLIVRELTGGIYFGEPRGMSEAEAWNTERYSKPEVERVARVAFEAARKRRKHVVSVDKANVLEVGEFWRKTVEEVGRGYPDVALEHQYVDAMAMHLVRSPARFDVVVTGNIFGDILSDLASVLPGSLGLLPSASLGRGTPVFEPVHGSAPDIAGKGIANPTAAILSAAMMLEHAFGLVELARKVEDAVAKALLETPPPDLGGSAGTEAFTATVLRHLA train_WT_idx000918 train +nadph [Mn+2] MKVAVLPGDGIGPEVTEAALKVLRALDEAEGLGLAYEVFPFGGAAIDAFGEPFPEPTRKGVEEAEAVLLGSVGGPKWDGLPRKIRPETGLLSLRKSQDLFANLRPAKVFPGLERLSPLKEEIARGVDVLIVRELTGGIYFGEPRGMSEAEAWNTERYSKPEVERVARVAFEAARKRRKHVVSVDKANVLEVGEFWRKTVEEVGRGYPDVALEHQYVDAMAMHLVRSPARFDVVVTGNIFGDILSDLASVLPGSLGLLPSASLGRGTPVFEPVHGSAPDIAGKGIANPTAAILSAAMMLEHAFGLVELARKVEDAVAKALLETPPPDLGGSAGTEAFTATVLRHLA train_WT_idx000919 train +nadph CCC(C(=O)O)C(O)C(=O)O MSKNYHIAVLPGDGIGPEVMTQALKVLDAVRNRFAMRITTSHYDVGGAAIDNHGQPLPPATVEGCEQADAVLFGSVGGPKWEHLPPDQQPERGALLPLRKHFKLFSNLRPAKLYQGLEAFCPLRADIAANGFDILCVRELTGGIYFGQPKGREGSGQYEKAFDTEVYHRFEIERIARIAFESARKRRHKVTSIDKANVLQSSILWREIVNEIATEYPDVELAHMYIDNATMQLIKDPSQFDVLLCSNLFGDILSDECAMITGSMGMLPSASLNEQGFGLYEPAGGSAPDIAGKNIANPIAQILSLALLLRYSLDADDAACAIERAINRALEEGIRTGDLARGAAAVSTDEMGDIIARYVAEGV train_WT_idx000920 train +nadph O=C([O-])C(=O)CO MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKEAIAEKRASWRKATENGFKVGTYEELIPQADLVINLTPDKQHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG train_WT_idx000921 train +nadph [Mg+2] MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKEAIAEKRASWRKATENGFKVGTYEELIPQADLVINLTPDKQHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG train_WT_idx000922 train +nadph CC(C)(CO)C(=O)C(=O)[O-] MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKEAIAEKRASWRKATENGFKVGTYEELIPQADLVINLTPDKQHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG train_WT_idx000923 train +nadph CCC(=O)C(=O)O MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKEAIAEKRASWRKATENGFKVGTYEELIPQADLVINLTPDKQHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG train_WT_idx000924 train +nadph CC(=O)C(=O)[O-] MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKEAIAEKRASWRKATENGFKVGTYEELIPQADLVINLTPDKQHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG train_WT_idx000925 train +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKEAIAEKRASWRKATENGFKVGTYEELIPQADLVINLTPDKQHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG train_WT_idx000926 train +nadph CC(C)(O)C(O)C(=O)[O-] MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKEAIAEKRASWRKATENGFKVGTYEELIPQADLVINLTPDKQHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG train_WT_idx000927 train +nadph CC(=O)[C@](C)(O)C(=O)O MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKEAIAEKRASWRKATENGFKVGTYEELIPQADLVINLTPDKQHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG train_WT_idx000929 train +nadph N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKEAIAEKRASWRKATENGFKVGTYEELIPQADLVINLTPDKQHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG train_WT_idx000930 train +nadph CC(C)(O)C(=O)C(=O)[O-] MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKEAIAEKRASWRKATENGFKVGTYEELIPQADLVINLTPDKQHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG train_WT_idx000931 train +nadph O=C(O)CC(C(=O)O)C(O)C(=O)O MAYRICLIEGDGIGHEVIPAARRVLEATGLPLEFVEAEAGWETFERRGTSVPEETVEKILSCHATLFGAATSPTRKVPGFFGAIRYLRRRLDLYANVRPAKSRPVPGSRPGVDLVIVRENTEGLYVEQERRYLDVAIADAVISKKASERIGRAALRIAEGRPRKTLHIAHKANVLPLTQGLFLDTVKEVAKDFPLVNVQDIIVDNCAMQLVMRPERFDVIVTTNLLGDILSDLAAGLVGGLGLAPSGNIGDTTAVFEPVHGSAPDIAGKGIANPTAAILSAAMMLDYLGEKEAAKRVEKAVDLVLERGPRTPDLGGDATTEAFTEAVVEALKSL train_WT_idx000934 train +nadph OCC1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O MSTPENLSFVLQKPFDVKFEDRPIPKLSDPYSVKIQVKKTGICGSDVHYFTHGAIGDFVVKAPMVLGHESSGVVLEVGSEVKSLKVGDRVAMEPGVPSRHSDEYKSGRYNLCPHMAFAATPPYDGTLCKYYILPEDFCVKLPEHVSLEEGALVEPLSVAVHSSKLGNIKPGSHVAIYGAGPVGLLVAAVASAFGAESVTIIDLVESRLNLAKELGATATVQVDFKDTPKESAAKVVAANNGIAPDVVIDASGAEASINSAINAIRPGGTYVQVGMGKPDVSFPIATLIGKELTVKGSFRYGYGDYPLAVSLLASGKVNVKKLITHEVKFEDAAEAFQLVRDGKAIKCIINGPE train_WT_idx000935 train +nadph O=C(O)C(=O)COP(=O)(O)O MAKVSLEKDKIKFLLVEGVHQKALESLRAAGYTNIEFHKGALDDEQLKESIRDAHFIGLRSRTHLTEDVINAAEKLVAIGCFCIGTNQVDLDAAAKRGIPVFNAPFSNTRSVAELVIGELLLLLRGVPEANAKAHRGVWNKLAAGSFEARGKKLGIIGYGHIGTQLGILAESLGMYVYFYDIENKLPLGNATQVQHLSDLLNMSDVVSLHVPENPSTKNMMGAKEISLMKPGSLLINASRGTVVDIPALCDALASKHLAGAAIDVFPTEPATNSDPFTSPLCEFDNVLLTPHIGGSTQEAQENIGLEVAGKLIKYSDNGSTLSAVNFPEVSLPLHGGRRLMHIHENRPGVLTALNKIFAEQGVNIAAQYLQTSAQMGYVVIDIEADEDVAEKALQAMKAIPGTIRARLLY train_WT_idx000938 train +nadph O=C(O)[C@H](O)COP(=O)(O)O MSATAAASSSIAVATNSLRNVTLSSRSPLPSAISVAFPSRGRNTLQRRLVLVSCSTGDGSKPTILVAEKLGDAGIKLLEDVANVDCSYNMTPEELNIKISLCDALIVRSGTKVGREVFESSHGRLKVVGRAGVGIDNVDLSAATEFGCLVVNAPTANTIAAAEHGIALMAAMARNVAQADASVKAGEWKRNKYVGVSLVGKTLAVLGFGKVGTEVARRAKGLGMRVIAHDPYAPADRAHAIGVDLVSFDEALATADFISLHMPLTPTTSKILNDETFAKMKKGVRIVNVARGGVIDEDALVRALDAGIVAQAALDVFTKEPPAKDSKLVQHERVTVTPHLGASTMEAQEGVAIEIAEAVVGALNGELAATAVNAPMVSAEVLTELKPYVVLAEKLGRLAVQLVAGGSGVKNAKITYASARATDDLDTRLLRAMITKGIIEPISDVYVNLVNADFTAKQRGLRLSEERVLLDGSPESPLETITVQLSNVESKFASSLSESGEVKVEGKVKDGVPHLTKVGSFEVDVTLEGSIILCRQVDQPGMIGTVGSILGESNVNVNFMSVGRIAPRKQAIMAIGVDDIPSKETLKKIGEIPAVEEFVFLKL train_WT_idx000939 train +nadph N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSATAAASSSIAVATNSLRNVTLSSRSPLPSAISVAFPSRGRNTLQRRLVLVSCSTGDGSKPTILVAEKLGDAGIKLLEDVANVDCSYNMTPEELNIKISLCDALIVRSGTKVGREVFESSHGRLKVVGRAGVGIDNVDLSAATEFGCLVVNAPTANTIAAAEHGIALMAAMARNVAQADASVKAGEWKRNKYVGVSLVGKTLAVLGFGKVGTEVARRAKGLGMRVIAHDPYAPADRAHAIGVDLVSFDEALATADFISLHMPLTPTTSKILNDETFAKMKKGVRIVNVARGGVIDEDALVRALDAGIVAQAALDVFTKEPPAKDSKLVQHERVTVTPHLGASTMEAQEGVAIEIAEAVVGALNGELAATAVNAPMVSAEVLTELKPYVVLAEKLGRLAVQLVAGGSGVKNAKITYASARATDDLDTRLLRAMITKGIIEPISDVYVNLVNADFTAKQRGLRLSEERVLLDGSPESPLETITVQLSNVESKFASSLSESGEVKVEGKVKDGVPHLTKVGSFEVDVTLEGSIILCRQVDQPGMIGTVGSILGESNVNVNFMSVGRIAPRKQAIMAIGVDDIPSKETLKKIGEIPAVEEFVFLKL train_WT_idx000940 train +nadph O=C(O)[C@H](O)COP(=O)(O)O MAFSSSCSSVKAVNSRWTSPSPSPSSRFAVLPAFLHRRYATSVKLTAISAALKTVEQTTLTEDNRFSTVGSDSDEYNPTLPKPRILVTEKLGEAGVNLLREFGDVDCSYDLSPEDLKKKVAESDALIVRSGTKVTREVFEAAKGRLKVVGRAGVGIDNVDLQAATEHGCLVVNAPTANTVAAAEHGIALLASMARNVAQADASIKAGKWERSKYVGVSLVGKTLAVMGFGKVGTEVARRAKGLGMTVISHDPYAPADRARALGVDLVSFDQAISTADFVSLHMPLTPATKKVFNDETFSKMKKGVRLINVARGGVIDEDALVRALDAGIVAQAALDVFCEEPPSKDSRLIQHENVTVTPHLGASTKEAQEGVAIEIAEAVAGALKGELSATAVNAPMVAPEVLSELTPYIVLAEKLGRLAVQLASGGKGVQSIRVVYRSARDRDDLDTRLLRAMITKGIIEPISDSYVNLVNADFIAKQKGLRISEERMVVDSSPEYPVDSIQVQILNVESNFAGAVSDAGDISIEGKVKYGVPHLTCVGSFGVDVSLEGNLILCRQVDQPGMIGQVGNILGEQNVNVNFMSVGRTVLRKQAIMAIGVDEEPDNKTLERIGGVSAIEEFVFLKL train_WT_idx000941 train +nadph N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAFSSSCSSVKAVNSRWTSPSPSPSSRFAVLPAFLHRRYATSVKLTAISAALKTVEQTTLTEDNRFSTVGSDSDEYNPTLPKPRILVTEKLGEAGVNLLREFGDVDCSYDLSPEDLKKKVAESDALIVRSGTKVTREVFEAAKGRLKVVGRAGVGIDNVDLQAATEHGCLVVNAPTANTVAAAEHGIALLASMARNVAQADASIKAGKWERSKYVGVSLVGKTLAVMGFGKVGTEVARRAKGLGMTVISHDPYAPADRARALGVDLVSFDQAISTADFVSLHMPLTPATKKVFNDETFSKMKKGVRLINVARGGVIDEDALVRALDAGIVAQAALDVFCEEPPSKDSRLIQHENVTVTPHLGASTKEAQEGVAIEIAEAVAGALKGELSATAVNAPMVAPEVLSELTPYIVLAEKLGRLAVQLASGGKGVQSIRVVYRSARDRDDLDTRLLRAMITKGIIEPISDSYVNLVNADFIAKQKGLRISEERMVVDSSPEYPVDSIQVQILNVESNFAGAVSDAGDISIEGKVKYGVPHLTCVGSFGVDVSLEGNLILCRQVDQPGMIGQVGNILGEQNVNVNFMSVGRTVLRKQAIMAIGVDEEPDNKTLERIGGVSAIEEFVFLKL train_WT_idx000942 train +nadph O=C(O)[C@H](O)COP(=O)(O)O MATSLNLSSIFSSSSRLVTTPSSVFPIRQRRRIILVTSSSSGGGGKPTILVTEKLGQAGIDLLKKYANVDCSYDLSLEELCTKISLCDALIVRSGTKVGRDVFESSRGRLKVVGRAGVGIDNVDLAAATEYGCLVVNAPTANTVAAAEHGIALLTAMARNIAQADASIKAGKWTRNKYVGVSLVGKTLAVLGFGKVGSEVARRARGLGMHVITHDPYAPADRARAIGVELVSFEVAISTADFISLHLPLTAATSKMMNDVTFAMMKKGVRIVNVARGGVIDEEALLRALDSGIVAQAALDVFTVEPPVKDNKLVLHESVTATPHLGASTMEAQEGVSIEVAEAVIGALRGELAATAVNAPMVPLEVLRELKPYVVLAEKLGRLAVQLVTGGSGVNAVKVTYASSRAPDDLDTRLLRAMVIKGIIEPISSVFINLVNSDYIAKQRGVKISEERMVLDGSPENPIEYITVRIANVESRFASALSESGEIKVEGRVKQGVPSLTKVGLFGVDVSLEGSVILCRQVDQPGMIGKVASILGDENVNVSFMSVGRIAPGKQAVMAIGVDEQPSKETLKKIGDIPAIEEFVFLKL train_WT_idx000943 train +nadph N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MATSLNLSSIFSSSSRLVTTPSSVFPIRQRRRIILVTSSSSGGGGKPTILVTEKLGQAGIDLLKKYANVDCSYDLSLEELCTKISLCDALIVRSGTKVGRDVFESSRGRLKVVGRAGVGIDNVDLAAATEYGCLVVNAPTANTVAAAEHGIALLTAMARNIAQADASIKAGKWTRNKYVGVSLVGKTLAVLGFGKVGSEVARRARGLGMHVITHDPYAPADRARAIGVELVSFEVAISTADFISLHLPLTAATSKMMNDVTFAMMKKGVRIVNVARGGVIDEEALLRALDSGIVAQAALDVFTVEPPVKDNKLVLHESVTATPHLGASTMEAQEGVSIEVAEAVIGALRGELAATAVNAPMVPLEVLRELKPYVVLAEKLGRLAVQLVTGGSGVNAVKVTYASSRAPDDLDTRLLRAMVIKGIIEPISSVFINLVNSDYIAKQRGVKISEERMVLDGSPENPIEYITVRIANVESRFASALSESGEIKVEGRVKQGVPSLTKVGLFGVDVSLEGSVILCRQVDQPGMIGKVASILGDENVNVSFMSVGRIAPGKQAVMAIGVDEQPSKETLKKIGDIPAIEEFVFLKL train_WT_idx000944 train +nadph O=C1Nc2ccccc2C1=O MLSAASRVVSRAAVHCALRSPPPEARALAMSRPPPPRVASVLGTMEMGRRMDAPASAAAVRAFLERGHTELDTAFMYSDGQSETILGGLGLGLGGGDCRVKIATKANPWDGKSLKPDSVRSQLETSLKRLQCPQVDLFYLHAPDHGTPVEETLHACQRLHQEGKFVELGLSNYASWEVAEICTLCKSNGWILPTVYQGMYNATTRQVETELFPCLRHFGLRFYAYNPLAGGLLTGKYKYEDKDGKQPVGRFFGNSWAETYRNRFWKEHHFEAIALVEKALQAAYGASAPSVTSAALRWMYHHSQLQGAHGDAVILGMSSLEQLEQNLAATEEGPLEPAVVDAFNQAWHLVAHECPNYFR train_WT_idx000946 train +nadph O=C1C(=O)c2ccccc2-c2ccccc21 MLRAASRAVGRAAVRSAQRSGTSVGRPLAMSRPPPPRAASGAPLRPATVLGTMEMGRRMDASASAASVRAFLERGHSELDTAFMYCDGQSENILGGLGLGLGSGDCTVKIATKANPWEGKSLKPDSIRSQLETSLKRLQCPRVDLFYLHAPDHSTPVEETLRACHQLHQEGKFVELGLSNYASWEVAEICTLCKSNGWILPTVYQGMYNATTRQVEAELLPCLRHFGLRFYAYNPLAGGLLTGKYKYEDKDGKQPVGRFFGNNWAETYRNRFWKEHHFEAIALVEKALQTTYGTNAPRMTSAALRWMYHHSQLQGTRGDAVILGMSSLEQLEQNLAATEEGPLEPAVVEAFDQAWNMVAHECPNYFR train_WT_idx000947 train +nadph O=Cc1ccccc1C(=O)O MLRAASRAVGRAAVRSAQRSGTSVGRPLAMSRPPPPRAASGAPLRPATVLGTMEMGRRMDASASAASVRAFLERGHSELDTAFMYCDGQSENILGGLGLGLGSGDCTVKIATKANPWEGKSLKPDSIRSQLETSLKRLQCPRVDLFYLHAPDHSTPVEETLRACHQLHQEGKFVELGLSNYASWEVAEICTLCKSNGWILPTVYQGMYNATTRQVEAELLPCLRHFGLRFYAYNPLAGGLLTGKYKYEDKDGKQPVGRFFGNNWAETYRNRFWKEHHFEAIALVEKALQTTYGTNAPRMTSAALRWMYHHSQLQGTRGDAVILGMSSLEQLEQNLAATEEGPLEPAVVEAFDQAWNMVAHECPNYFR train_WT_idx000948 train +nadph O=C1Nc2ccccc2C1=O MLRAASRAVGRAAVRSAQRSGTSVGRPLAMSRPPPPRAASGAPLRPATVLGTMEMGRRMDASASAASVRAFLERGHSELDTAFMYCDGQSENILGGLGLGLGSGDCTVKIATKANPWEGKSLKPDSIRSQLETSLKRLQCPRVDLFYLHAPDHSTPVEETLRACHQLHQEGKFVELGLSNYASWEVAEICTLCKSNGWILPTVYQGMYNATTRQVEAELLPCLRHFGLRFYAYNPLAGGLLTGKYKYEDKDGKQPVGRFFGNNWAETYRNRFWKEHHFEAIALVEKALQTTYGTNAPRMTSAALRWMYHHSQLQGTRGDAVILGMSSLEQLEQNLAATEEGPLEPAVVEAFDQAWNMVAHECPNYFR train_WT_idx000949 train +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MLRAASRAVGRAAVRSAQRSGTSVGRPLAMSRPPPPRAASGAPLRPATVLGTMEMGRRMDASASAASVRAFLERGHSELDTAFMYCDGQSENILGGLGLGLGSGDCTVKIATKANPWEGKSLKPDSIRSQLETSLKRLQCPRVDLFYLHAPDHSTPVEETLRACHQLHQEGKFVELGLSNYASWEVAEICTLCKSNGWILPTVYQGMYNATTRQVEAELLPCLRHFGLRFYAYNPLAGGLLTGKYKYEDKDGKQPVGRFFGNNWAETYRNRFWKEHHFEAIALVEKALQTTYGTNAPRMTSAALRWMYHHSQLQGTRGDAVILGMSSLEQLEQNLAATEEGPLEPAVVEAFDQAWNMVAHECPNYFR train_WT_idx000950 train +nadph CC(=O)C(C)=O MLRAASRAVGRAAVRSAQRSGTSVGRPLAMSRPPPPRAASGAPLRPATVLGTMEMGRRMDASASAASVRAFLERGHSELDTAFMYCDGQSENILGGLGLGLGSGDCTVKIATKANPWEGKSLKPDSIRSQLETSLKRLQCPRVDLFYLHAPDHSTPVEETLRACHQLHQEGKFVELGLSNYASWEVAEICTLCKSNGWILPTVYQGMYNATTRQVEAELLPCLRHFGLRFYAYNPLAGGLLTGKYKYEDKDGKQPVGRFFGNNWAETYRNRFWKEHHFEAIALVEKALQTTYGTNAPRMTSAALRWMYHHSQLQGTRGDAVILGMSSLEQLEQNLAATEEGPLEPAVVEAFDQAWNMVAHECPNYFR train_WT_idx000951 train +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MLRAASRAVGRAAVRSAQRSGTSVGRPLAMSRPPPPRAASGAPLRPATVLGTMEMGRRMDASASAASVRAFLERGHSELDTAFMYCDGQSENILGGLGLGLGSGDCTVKIATKANPWEGKSLKPDSIRSQLETSLKRLQCPRVDLFYLHAPDHSTPVEETLRACHQLHQEGKFVELGLSNYASWEVAEICTLCKSNGWILPTVYQGMYNATTRQVEAELLPCLRHFGLRFYAYNPLAGGLLTGKYKYEDKDGKQPVGRFFGNNWAETYRNRFWKEHHFEAIALVEKALQTTYGTNAPRMTSAALRWMYHHSQLQGTRGDAVILGMSSLEQLEQNLAATEEGPLEPAVVEAFDQAWNMVAHECPNYFR train_WT_idx000952 train +nadph O=CCCC(=O)O MPLVSLSFASSSSKAMALCSICPRIPLRFRPKPISPFLSKPQICLAYRVYSSLQSTTPSTRDELGTVSIGFLGMGIMGSPMAQNLIKAGCDVTVWNRTKSKCDPLVGLGAKYKSSPEEVTATCDLTFAMLADPESAIDVACGKNGAIFGISSGKGYVDVSTVDVASSILISKQIKDTGALFLEAPVSGSKKPAEDGQLIFLTAGDKPLYEKAAPFLDIMGKSKFYLGEVGNGAAMKLVVNMIMGSMMASFAEGILLSQKVGLDPNVLVEVVSQGAINAPMYSLKGPSMIKSVYPTAFPLKHQQKDMRLALGLAESVSQSTPIAAAANELYKVAKSYGLSDEDFSAVIEALKAAKSREA train_WT_idx000953 train +nadph C[C@H](O)C(=O)[O-] MLKYKPLLKISKNCEAAILRASKTRLNTIRAYGSTVPKSKSFEQDSRKRTQSWTALRVGAILAATSSVAYLNWHNGQIDNEPKLDMNKQKISPAEVAKHNKPDDCWVVINGYVYDLTRFLPNHPGGQDVIKFNAGKDVTAIFEPLHAPNVIDKYIAPEKKLGPLQGSMPPELVCPPYAPGETKEDIARKEQLKSLLPPLDNIINLYDFEYLASQTLTKQAWAYYSSGANDEVTHRENHNAYHRIFFKPKILVDVRKVDISTDMLGSHVDVPFYVSATALCKLGNPLEGEKDVARGCGQGVTKVPQMISTLASCSPEEIIEAAPSDKQIQWYQLYVNSDRKITDDLVKNVEKLGVKALFVTVDAPSLGQREKDMKLKFSNTKAGPKAMKKTNVEESQGASRALSKFIDPSLTWKDIEELKKKTKLPIVIKGVQRTEDVIKAAEIGVSGVVLSNHGGRQLDFSRAPIEVLAETMPILEQRNLKDKLEVFVDGGVRRGTDVLKALCLGAKGVGLGRPFLYANSCYGRNGVEKAIEILRDEIEMSMRLLGVTSIAELKPDLLDLSTLKARTVGVPNDVLYNEVYEGPTLTEFEDA train_WT_idx000954 train +nadph [C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+3] MLKYKPLLKISKNCEAAILRASKTRLNTIRAYGSTVPKSKSFEQDSRKRTQSWTALRVGAILAATSSVAYLNWHNGQIDNEPKLDMNKQKISPAEVAKHNKPDDCWVVINGYVYDLTRFLPNHPGGQDVIKFNAGKDVTAIFEPLHAPNVIDKYIAPEKKLGPLQGSMPPELVCPPYAPGETKEDIARKEQLKSLLPPLDNIINLYDFEYLASQTLTKQAWAYYSSGANDEVTHRENHNAYHRIFFKPKILVDVRKVDISTDMLGSHVDVPFYVSATALCKLGNPLEGEKDVARGCGQGVTKVPQMISTLASCSPEEIIEAAPSDKQIQWYQLYVNSDRKITDDLVKNVEKLGVKALFVTVDAPSLGQREKDMKLKFSNTKAGPKAMKKTNVEESQGASRALSKFIDPSLTWKDIEELKKKTKLPIVIKGVQRTEDVIKAAEIGVSGVVLSNHGGRQLDFSRAPIEVLAETMPILEQRNLKDKLEVFVDGGVRRGTDVLKALCLGAKGVGLGRPFLYANSCYGRNGVEKAIEILRDEIEMSMRLLGVTSIAELKPDLLDLSTLKARTVGVPNDVLYNEVYEGPTLTEFEDA train_WT_idx000955 train +nadph N.N.O=S(=O)(O)O MKHVLTLLALASVFAVSNQALAYDGQNCKEPGNCWENKPGYPEKIAGSKYDPKHDPVELNKQEESIKAMDARNAKRIANAKSSGNFVFDVK train_WT_idx000956 train +nadph N.N.O=S(=O)(O)O MADADLDKQVNTAGAWPIATGGYYSQHNSPLAQINKSNVKNVKAAWSFSTGVLNGHEGAPLVIGDMMYVHSAFPNNTYALNLNDPGKIVWQHKPKQDASTKAVMCCDVVDRGLAYGAGQIVKKQANGHLLALDAKTGKINWEVEVCDPKVGSTLTQAPFVAKDTVLMGCSGAELGVRGAVNAFDLKTGELKWRAFATGSDDSVRLAKDFNSANPHYGQFGLGTKTWEGDAWKIGGGTNWGWYAYDPKLNLFYYGSGNPAPWNETMRPGDNKWTMTIWGRDLDTGMAKWGYQKTPHDEWDFAGVNQMVLTDQPVNGKMTPLLSHIDRNGILYTLNRENGNLIVAEKVDPAVNVFKKVDLKTGTPVRDPEFATRMDHKGTNICPSAMGFHNQGVDSYDPESRTLYAGLNHICMDWEPFMLPYRAGQFFVGATLAMYPGPNGPTKKEMGQIRAFDLTTGKAKWTKWEKFAAWGGTLYTKGGLVWYATLDGYLKALDNKDGKELWNFKMPSGGIGSPMTYSFKGKQYIGSMYGVGGWPGVGLVFDLTDPSAGLGAVGAFRELQNHTQMGGGLMVFSL train_WT_idx000957 train +nadph CCOS(=O)(=O)[O-].CC[n+]1c2ccccc2nc2ccccc21 MADADLDKQVNTAGAWPIATGGYYSQHNSPLAQINKSNVKNVKAAWSFSTGVLNGHEGAPLVIGDMMYVHSAFPNNTYALNLNDPGKIVWQHKPKQDASTKAVMCCDVVDRGLAYGAGQIVKKQANGHLLALDAKTGKINWEVEVCDPKVGSTLTQAPFVAKDTVLMGCSGAELGVRGAVNAFDLKTGELKWRAFATGSDDSVRLAKDFNSANPHYGQFGLGTKTWEGDAWKIGGGTNWGWYAYDPKLNLFYYGSGNPAPWNETMRPGDNKWTMTIWGRDLDTGMAKWGYQKTPHDEWDFAGVNQMVLTDQPVNGKMTPLLSHIDRNGILYTLNRENGNLIVAEKVDPAVNVFKKVDLKTGTPVRDPEFATRMDHKGTNICPSAMGFHNQGVDSYDPESRTLYAGLNHICMDWEPFMLPYRAGQFFVGATLAMYPGPNGPTKKEMGQIRAFDLTTGKAKWTKWEKFAAWGGTLYTKGGLVWYATLDGYLKALDNKDGKELWNFKMPSGGIGSPMTYSFKGKQYIGSMYGVGGWPGVGLVFDLTDPSAGLGAVGAFRELQNHTQMGGGLMVFSL train_WT_idx000959 train +nadph CO MKHVLTLLALASVFAVSNQALAYDGQNCKEPGNCWENKPGYPEKIAGSKYDPKHDPVELNKQEESIKAMDARNAKRIANAKSSGNFVFDVK train_WT_idx000960 train +4-oxonon-2-enal O=O MFLDTTPFRADEPYDVFIAGSGPIGATFAKLCVDANLRVCMVEIGAADSFTSKPMKGDPNAPRSVQFGPGQVPIPGYHKKNEIEYQKDIDRFVNVIKGALSTCSIPTSNNHIATLDPSVVSNSLDKPFISLGKNPAQNPFVNLGAEAVTRGVGGMSTHWTCATPEFFAPADFNAPHRERPKLSTDAAEDARIWKDLYAQAKEIIGTSTTEFDHSIRHNLVLRKYNDIFQKENVIREFSPLPLACHRLTDPDYVEWHATDRILEELFTDPVKRGRFTLLTNHRCTKLVFKHYRPGEENEVDYALVEDLLPHMQNPGNPASVKKIYARSYVVACGAVATAQVLANSHIPPDDVVIPFPGGEKGSGGGERDATIPTPLMPMLGKYITEQPMTFCQVVLDSSLMEVVRNPPWPGLDWWKEKVARHVEAFPNDPIPIPFRDPEPQVTIKFTEEHPWHVQIHRDAFSYGAVAENMDTRVIVDYRFFGYTEPQEANELVFQQHYRDAYDMPQPTFKFTMSQDDRARARRMMDDMCNIALKIGGYLPGSEPQFMTPGLALHLAGTTRCGLDTQKTVGNTHCKVHNFNNLYVGGNGVIETGFAANPTLTSICYAIRASNDIIAKFGRHRG train_WT_idx000963 train +4-oxonon-2-enal OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O MFLDTTPFRADEPYDVFIAGSGPIGATFAKLCVDANLRVCMVEIGAADSFTSKPMKGDPNAPRSVQFGPGQVPIPGYHKKNEIEYQKDIDRFVNVIKGALSTCSIPTSNNHIATLDPSVVSNSLDKPFISLGKNPAQNPFVNLGAEAVTRGVGGMSTHWTCATPEFFAPADFNAPHRERPKLSTDAAEDARIWKDLYAQAKEIIGTSTTEFDHSIRHNLVLRKYNDIFQKENVIREFSPLPLACHRLTDPDYVEWHATDRILEELFTDPVKRGRFTLLTNHRCTKLVFKHYRPGEENEVDYALVEDLLPHMQNPGNPASVKKIYARSYVVACGAVATAQVLANSHIPPDDVVIPFPGGEKGSGGGERDATIPTPLMPMLGKYITEQPMTFCQVVLDSSLMEVVRNPPWPGLDWWKEKVARHVEAFPNDPIPIPFRDPEPQVTIKFTEEHPWHVQIHRDAFSYGAVAENMDTRVIVDYRFFGYTEPQEANELVFQQHYRDAYDMPQPTFKFTMSQDDRARARRMMDDMCNIALKIGGYLPGSEPQFMTPGLALHLAGTTRCGLDTQKTVGNTHCKVHNFNNLYVGGNGVIETGFAANPTLTSICYAIRASNDIIAKFGRHRG train_WT_idx000964 train +nad+ OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ train_WT_idx000965 train +menadione OCC1(O)OC[C@H](O)[C@@H](O)[C@@H]1O MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ train_WT_idx000966 train +menadione OC1OC[C@@H](O)[C@H](O)[C@H]1O MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ train_WT_idx000967 train +menadione O=C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ train_WT_idx000968 train +menadione OC[C@H]1OC(O)[C@H](O)[C@H](O)[C@@H]1O MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ train_WT_idx000969 train +menadione O=CC(O)C(O)C(O)C(O)C(O)CO MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ train_WT_idx000970 train +menadione O=O MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ train_WT_idx000971 train +menadione CC1=CC(=O)C=CC1=O MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ train_WT_idx000973 train +menadione O=C1C=CC(=Nc2cc(Cl)c(O)c(Cl)c2)C=C1 MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ train_WT_idx000974 train +menadione O=C(O)CO MLPRLICINDYEQHAKSVLPKSIYDYYRSGANDEETLADNIAAFSRWKLYPRMLRNVAETDLSTSVLGQRVSMPICVGATAMQRMAHVDGELATVRACQSLGTGMMLSSWATSSIEEVAEAGPEALRWLQLYIYKDREVTKKLVRQAEKMGYKAIFVTVDTPYLGNRLDDVRNRFKLPPQLRMKNFETSTLSFSPEENFGDDSGLAAYVAKAIDPSISWEDIKWLRRLTSLPIVAKGILRGDDAREAVKHGLNGILVSNHGARQLDGVPATIDVLPEIVEAVEGKVEVFLDGGVRKGTDVLKALALGAKAVFVGRPIVWGLAFQGEKGVQDVLEILKEEFRLAMALSGCQNVKVIDKTLVRKNPLAVSKI train_WT_idx000975 train +menadione O=CC(=O)O MLPRLICINDYEQHAKSVLPKSIYDYYRSGANDEETLADNIAAFSRWKLYPRMLRNVAETDLSTSVLGQRVSMPICVGATAMQRMAHVDGELATVRACQSLGTGMMLSSWATSSIEEVAEAGPEALRWLQLYIYKDREVTKKLVRQAEKMGYKAIFVTVDTPYLGNRLDDVRNRFKLPPQLRMKNFETSTLSFSPEENFGDDSGLAAYVAKAIDPSISWEDIKWLRRLTSLPIVAKGILRGDDAREAVKHGLNGILVSNHGARQLDGVPATIDVLPEIVEAVEGKVEVFLDGGVRKGTDVLKALALGAKAVFVGRPIVWGLAFQGEKGVQDVLEILKEEFRLAMALSGCQNVKVIDKTLVRKNPLAVSKI train_WT_idx000976 train +menadione O=O MLPRLICINDYEQHAKSVLPKSIYDYYRSGANDEETLADNIAAFSRWKLYPRMLRNVAETDLSTSVLGQRVSMPICVGATAMQRMAHVDGELATVRACQSLGTGMMLSSWATSSIEEVAEAGPEALRWLQLYIYKDREVTKKLVRQAEKMGYKAIFVTVDTPYLGNRLDDVRNRFKLPPQLRMKNFETSTLSFSPEENFGDDSGLAAYVAKAIDPSISWEDIKWLRRLTSLPIVAKGILRGDDAREAVKHGLNGILVSNHGARQLDGVPATIDVLPEIVEAVEGKVEVFLDGGVRKGTDVLKALALGAKAVFVGRPIVWGLAFQGEKGVQDVLEILKEEFRLAMALSGCQNVKVIDKTLVRKNPLAVSKI train_WT_idx000977 train +menadione O=C(O)CC[C@H](O)C(=O)O MYDFVIIGGGIIGMSTAMQLIDVYPDARIALLEKESAPACHQTGHNSGVIHAGVYYTPGSLKAQFCLAGNRATKAFCDQNGIRYDNCGKMLVATSDLEMERMRALWERTAANGIEREWLNADELREREPNITGLGGIFVPSSGIVSYRDVTAAMAKIFQSRGGEIIYNAEVSGLNEHKNGVVIRTRQGGEYEASTLISCSGLMADRLVKMLGLEPGFIICPFRGEYFRLAPEHNQIVNHLIYPIPDPAMPFLGVHLTRMIDGSVTVGPNAVLAFKREGYRKRDFSFSDTLEILGSSGIRRVLQNHLRSGLGEMKNSLCKSGYLRLVQKYCPRLSLSDLQPWPAGVRAQAVSPDGKLIDDFLFVTTPRTIHTCNAPSPAATSAIPIGAHIVSKVQTLLASQSNPGRTLRAARSVDALHAAFNQ train_WT_idx000978 train +menadione CCCCCCC(O)C(=O)[O-] MLPRLICINDYEQHAKSVLPKSIYDYYRSGANDEETLADNIAAFSRWKLYPRMLRNVAETDLSTSVLGQRVSMPICVGATAMQRMAHVDGELATVRACQSLGTGMMLSSWATSSIEEVAEAGPEALRWLQLYIYKDREVTKKLVRQAEKMGYKAIFVTVDTPYLGNRLDDVRNRFKLPPQLRMKNFETSTLSFSPEENFGDDSGLAAYVAKAIDPSISWEDIKWLRRLTSLPIVAKGILRGDDAREAVKHGLNGILVSNHGARQLDGVPATIDVLPEIVEAVEGKVEVFLDGGVRKGTDVLKALALGAKAVFVGRPIVWGLAFQGEKGVQDVLEILKEEFRLAMALSGCQNVKVIDKTLVRKNPLAVSKI train_WT_idx000979 train +menadione O=O METRDVLIVGGGVIGCATAYELSQYKLKVTLVEKHHYLAQETSHANSGVIHTGIDPNPHKLTAKYNILGKKLWLNTYFKRLGFPRQKIRTLIVAFNEMEREQLEVLKQRGIANQINLEDIQMLSKEETLKLEPYVNPEIVAGLKIEGSWAIDPVLASKCLALAAQQNKVQICTNTEVTNISKQVDGTYLVWTNNETTPSFKVKKIIDAAGHYADYLAHLAKADDFEQTTRRGQYVVVTNQGELHLNSMVFMVPTIHGKGVIVSPMLDGNFLVGPTALDGVDKEATRYITKDAPCMLTKIGKHMVPSLNINNALISFAGSRPIDKATNDFIIRVAHNDPDFVILGGMKSPGLTAAPAIVREAVRLLNWKLTKKPNWNGKYNLPWI train_WT_idx000980 train +menadione COc1cc(C)ccc1O MSKTQEFRPLTLPPKLSLSDFNEFIQDIIRIVGSENVEVISSKDQIVDGSYMKPTHTHDPHHVMDQDYFLASAIVAPRNVADVQSIVGLANKFSFPLWPISIGRNSGYGGAAPRVSGSVVLDMGKNMNRVLEVNVEGAYCVVEPGVTYHDLHNYLEANNLRDKLWLDVPDLGGGSVLGNAVERGVGYTPYGDHWMMHSGMEVVLANGELLRTGMGALPDPKRPETMGLKPEDQPWSKIAHLFPYGFGPYIDGLFSQSNMGIVTKIGIWLMPNPRGYQSYLITLPKDGDLKQAVDIIRPLRLGMALQNVPTIRHILLDAAVLGDKRSYSSRTEPLSDEELDKIAKQLNLGRWNFYGALYGPEPIRRVLWETIKDAFSAIPGVKFYFPEDTPENSVLRVRDKTMQGIPTYDELKWIDWLPNGAHLFFSPIAKVSGEDAMMQYAVTKKRCQEAGLDFIGTFTVGMREMHHIVCIVFNKKDLIQKRKVQWLMRTLIDDCAANGWGEYRTHLAFMDQIMETYNWNNSSFLRFNEVLKNAVDPNGIIAPGKSGVWPSQYSHVTWKL train_WT_idx000982 train +menadione C=CCc1ccc(O)c(OC)c1 MSKTQEFRPLTLPPKLSLSDFNEFIQDIIRIVGSENVEVISSKDQIVDGSYMKPTHTHDPHHVMDQDYFLASAIVAPRNVADVQSIVGLANKFSFPLWPISIGRNSGYGGAAPRVSGSVVLDMGKNMNRVLEVNVEGAYCVVEPGVTYHDLHNYLEANNLRDKLWLDVPDLGGGSVLGNAVERGVGYTPYGDHWMMHSGMEVVLANGELLRTGMGALPDPKRPETMGLKPEDQPWSKIAHLFPYGFGPYIDGLFSQSNMGIVTKIGIWLMPNPRGYQSYLITLPKDGDLKQAVDIIRPLRLGMALQNVPTIRHILLDAAVLGDKRSYSSRTEPLSDEELDKIAKQLNLGRWNFYGALYGPEPIRRVLWETIKDAFSAIPGVKFYFPEDTPENSVLRVRDKTMQGIPTYDELKWIDWLPNGAHLFFSPIAKVSGEDAMMQYAVTKKRCQEAGLDFIGTFTVGMREMHHIVCIVFNKKDLIQKRKVQWLMRTLIDDCAANGWGEYRTHLAFMDQIMETYNWNNSSFLRFNEVLKNAVDPNGIIAPGKSGVWPSQYSHVTWKL train_WT_idx000983 train +menadione COCc1ccc(O)cc1 MSKTQEFRPLTLPPKLSLSDFNEFIQDIIRIVGSENVEVISSKDQIVDGSYMKPTHTHDPHHVMDQDYFLASAIVAPRNVADVQSIVGLANKFSFPLWPISIGRNSGYGGAAPRVSGSVVLDMGKNMNRVLEVNVEGAYCVVEPGVTYHDLHNYLEANNLRDKLWLDVPDLGGGSVLGNAVERGVGYTPYGDHWMMHSGMEVVLANGELLRTGMGALPDPKRPETMGLKPEDQPWSKIAHLFPYGFGPYIDGLFSQSNMGIVTKIGIWLMPNPRGYQSYLITLPKDGDLKQAVDIIRPLRLGMALQNVPTIRHILLDAAVLGDKRSYSSRTEPLSDEELDKIAKQLNLGRWNFYGALYGPEPIRRVLWETIKDAFSAIPGVKFYFPEDTPENSVLRVRDKTMQGIPTYDELKWIDWLPNGAHLFFSPIAKVSGEDAMMQYAVTKKRCQEAGLDFIGTFTVGMREMHHIVCIVFNKKDLIQKRKVQWLMRTLIDDCAANGWGEYRTHLAFMDQIMETYNWNNSSFLRFNEVLKNAVDPNGIIAPGKSGVWPSQYSHVTWKL train_WT_idx000984 train +menadione OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O YLPAQQIDVQSSLLSDPSKVAGKTYDYIIAGGGLTGLTVAAKLTENPKIKVLVIEKGFYESNDGAIIEDPNAYGQIFGTTVDQNYLTVPLINNRTNNIKAGKGLGGSTLINGDSWTRPDKVQIDSWEKVFGMEGWNWDNMFEYMKKAEAARTPTAAQLAAGHSFNATCHGTNGTVQSGARDNGQPWSPIMKALMNTVSALGVPVQQDFLCGHPRGVSMIMNNLDENQVRVDAARAWLLPNYQRSNLEILTGQMVGKVLFKQTASGPQAVGVNFGTNKAVNFDVFAKHEVLLAAGSAISPLILEYSGIGLKSVLDQANVTQLLDLPVGINMQDQTTTTVSSRASSAGAGQGQAVFFANFTETFGDYAPQARDLLNTKLDQWAEETVARGGFHNVTALKVQYENYRNWLLDEDVAFAELFMDTEGKINFDLWDLIPFTRGSVHILSSDPYLWQFANDPKFFLNEFDLLGQAAASKLARDLTSQGAMKEYFAGETLPGYNLVQNATLSQWSDYVLQNFRPNWHAVSSCSMMSRELGGVVDATAKVYGTQGLRVIDGSIPPTQVSSHVMTIFYGMALKVADAILDDYAKSA train_WT_idx000985 train +menadione OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O MQTLLVSSLVVSLAAALPHYIRSNGIEASLLTDPKDVSGRTVDYIIAGGGLTGLTTAARLTENPNISVLVIESGSYESDRGPIIEDLNAYGDIFGSSVDHAYETVELATNNQTALIRSGNGLGGSTLVNGGTWTRPHKAQVDSWETVFGNEGWNWDNVAAYSLQAERARAPNAKQIAAGHYFNASCHGVNGTVHAGPRDTGDDYSPIVKALMSAVEDRGVPTKKDFGCGDPHGVSMFPNTLHEDQVRSDAAREWLLPNYQRPNLQVLTGQYVGKVLLSQNGTTPRAVGVEFGTHKGNTHNVYAKHEVLLAAGSAVSPTILEYSGIGMKSILEPLGIDTVVDLPVGLNLQDQTTATVRSRITSAGAGQGQAAWFATFNETFGDYSEKAHELLNTKLEQWAEEAVARGGFHNTTALLIQYENYRDWIVNHNVAYSELFLDTAGVASFDVWDLLPFTRGYVHILDKDPYLHHFAYDPQYFLNELDLLGQAAATQLARNISNSGAMQTYFAGETIPGDNLAYDADLSAWTEYIPYHFRPNYHGVGTCSMMPKEMGGVVDNAARVYGVQGLRVIDGSIPPTQMSSHVMTVFYAMALKISDAILEDYASMQ train_WT_idx000986 train +menadione OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O YLPAQQIDVQSSLLSDPSKVAGKTYDYIIAGGGLTGLTVAAKLTENPKIKVLVIEKGFYESNDGAIIEDPNAYGQIFGTTVDQNYLTVPLINNRTNNIKAGKGLGGSTLINGDSWTRPDKVQIDSWEKVFGMEGWNWDNMFEYMKKAEAARTPTAAQLAAGHSFNATCHGTNGTVQSGARDNGQPWSPIMKALMNTVSALGVPVQQDFLCGHPRGVSMIMNNLDENQVRVDAARAWLLPNYQRSNLEILTGQMVGKVLFKQTASGPQAVGVNFGTNKAVNFDVFAKHEVLLAAGSAISPLILEYSGIGLKSVLDQANVTQLLDLPVGINMQDQTTTTVSSRASSAGAGQGQAVFFANFTETFGDYAPQARDLLNTKLDQWAEETVARGGFHNVTALKVQYENYRNWLLDEDVAFAELFMDTEGKINFDLWDLIPFTRGSVHILSSDPYLWQFANDPKFFLNEFDLLGQAAASKLARDLTSQGAMKEYFAGETLPGYNLVQNATLSQWSDYVLQNFRPNWHAVSSCSMMSRELGGVVDATAKVYGTQGLRVIDGSIPPTQVSSHVMTIFYGMALKVADAILDDYAKSA train_WT_idx000988 train +menadione OCc1cccc(F)c1 MSFGALRQLLLIACLALPSLAATNLPTADFDYVVVGAGNAGNVVAARLTEDPDVSVLVLEAGVSDENVLGAEAPLLAPGLVPNSIFDWNYTTTAQAGYNGRSIAYPRGRMLGGSSSVHYMVMMRGSTEDFDRYAAVTGDEGWNWDNIQQFVRKNEMVVPPADNHNTSGEFIPAVHGTNGSVSISLPGFPTPLDDRVLATTQEQSEEFFFNPDMGTGHPLGISWSIASVGNGQRSSSSTAYLRPAQSRPNLSVLINAQVTKLVNSGTTNGLPAFRCVEYAEQEGAPTTTVCAKKEVVLSAGSVGTPILLQLSGIGDENDLSSVGIDTIVNNPSVGRNLSDHLLLPAAFFVNSNQTFDNIFRDSSEFNVDLDQWTNTRTGPLTALIANHLAWLRLPSNSSIFQTFPDPAAGPNSAHWETIFSNQWFHPAIPRPDTGSFMSVTNALISPVARGDIKLATSNPFDKPLINPQYLSTEFDIFTMIQAVKSNLRFLSGQAWADFVIRPFDPRLRDPTDDAAIESYIRDNANTIFHPVGTASMSPRGASWGVVDPDLKVKGVDGLRIVDGSILPFAPNAHTQGPIYLVGKQGADLIKADQ train_WT_idx000990 train +menadione OCc1ccc(Cl)cc1 MSFGALRQLLLIACLALPSLAATNLPTADFDYVVVGAGNAGNVVAARLTEDPDVSVLVLEAGVSDENVLGAEAPLLAPGLVPNSIFDWNYTTTAQAGYNGRSIAYPRGRMLGGSSSVHYMVMMRGSTEDFDRYAAVTGDEGWNWDNIQQFVRKNEMVVPPADNHNTSGEFIPAVHGTNGSVSISLPGFPTPLDDRVLATTQEQSEEFFFNPDMGTGHPLGISWSIASVGNGQRSSSSTAYLRPAQSRPNLSVLINAQVTKLVNSGTTNGLPAFRCVEYAEQEGAPTTTVCAKKEVVLSAGSVGTPILLQLSGIGDENDLSSVGIDTIVNNPSVGRNLSDHLLLPAAFFVNSNQTFDNIFRDSSEFNVDLDQWTNTRTGPLTALIANHLAWLRLPSNSSIFQTFPDPAAGPNSAHWETIFSNQWFHPAIPRPDTGSFMSVTNALISPVARGDIKLATSNPFDKPLINPQYLSTEFDIFTMIQAVKSNLRFLSGQAWADFVIRPFDPRLRDPTDDAAIESYIRDNANTIFHPVGTASMSPRGASWGVVDPDLKVKGVDGLRIVDGSILPFAPNAHTQGPIYLVGKQGADLIKADQ train_WT_idx000991 train +menadione OCc1cccc(Cl)c1 MSFGALRQLLLIACLALPSLAATNLPTADFDYVVVGAGNAGNVVAARLTEDPDVSVLVLEAGVSDENVLGAEAPLLAPGLVPNSIFDWNYTTTAQAGYNGRSIAYPRGRMLGGSSSVHYMVMMRGSTEDFDRYAAVTGDEGWNWDNIQQFVRKNEMVVPPADNHNTSGEFIPAVHGTNGSVSISLPGFPTPLDDRVLATTQEQSEEFFFNPDMGTGHPLGISWSIASVGNGQRSSSSTAYLRPAQSRPNLSVLINAQVTKLVNSGTTNGLPAFRCVEYAEQEGAPTTTVCAKKEVVLSAGSVGTPILLQLSGIGDENDLSSVGIDTIVNNPSVGRNLSDHLLLPAAFFVNSNQTFDNIFRDSSEFNVDLDQWTNTRTGPLTALIANHLAWLRLPSNSSIFQTFPDPAAGPNSAHWETIFSNQWFHPAIPRPDTGSFMSVTNALISPVARGDIKLATSNPFDKPLINPQYLSTEFDIFTMIQAVKSNLRFLSGQAWADFVIRPFDPRLRDPTDDAAIESYIRDNANTIFHPVGTASMSPRGASWGVVDPDLKVKGVDGLRIVDGSILPFAPNAHTQGPIYLVGKQGADLIKADQ train_WT_idx000992 train +menadione COc1cccc(CO)c1 MSFGALRQLLLIACLALPSLAATNLPTADFDYVVVGAGNAGNVVAARLTEDPDVSVLVLEAGVSDENVLGAEAPLLAPGLVPNSIFDWNYTTTAQAGYNGRSIAYPRGRMLGGSSSVHYMVMMRGSTEDFDRYAAVTGDEGWNWDNIQQFVRKNEMVVPPADNHNTSGEFIPAVHGTNGSVSISLPGFPTPLDDRVLATTQEQSEEFFFNPDMGTGHPLGISWSIASVGNGQRSSSSTAYLRPAQSRPNLSVLINAQVTKLVNSGTTNGLPAFRCVEYAEQEGAPTTTVCAKKEVVLSAGSVGTPILLQLSGIGDENDLSSVGIDTIVNNPSVGRNLSDHLLLPAAFFVNSNQTFDNIFRDSSEFNVDLDQWTNTRTGPLTALIANHLAWLRLPSNSSIFQTFPDPAAGPNSAHWETIFSNQWFHPAIPRPDTGSFMSVTNALISPVARGDIKLATSNPFDKPLINPQYLSTEFDIFTMIQAVKSNLRFLSGQAWADFVIRPFDPRLRDPTDDAAIESYIRDNANTIFHPVGTASMSPRGASWGVVDPDLKVKGVDGLRIVDGSILPFAPNAHTQGPIYLVGKQGADLIKADQ train_WT_idx000993 train +menadione COc1ccc(CO)cc1 MSFGALRQLLLIACLALPSLAATNLPTADFDYVVVGAGNAGNVVAARLTEDPDVSVLVLEAGVSDENVLGAEAPLLAPGLVPNSIFDWNYTTTAQAGYNGRSIAYPRGRMLGGSSSVHYMVMMRGSTEDFDRYAAVTGDEGWNWDNIQQFVRKNEMVVPPADNHNTSGEFIPAVHGTNGSVSISLPGFPTPLDDRVLATTQEQSEEFFFNPDMGTGHPLGISWSIASVGNGQRSSSSTAYLRPAQSRPNLSVLINAQVTKLVNSGTTNGLPAFRCVEYAEQEGAPTTTVCAKKEVVLSAGSVGTPILLQLSGIGDENDLSSVGIDTIVNNPSVGRNLSDHLLLPAAFFVNSNQTFDNIFRDSSEFNVDLDQWTNTRTGPLTALIANHLAWLRLPSNSSIFQTFPDPAAGPNSAHWETIFSNQWFHPAIPRPDTGSFMSVTNALISPVARGDIKLATSNPFDKPLINPQYLSTEFDIFTMIQAVKSNLRFLSGQAWADFVIRPFDPRLRDPTDDAAIESYIRDNANTIFHPVGTASMSPRGASWGVVDPDLKVKGVDGLRIVDGSILPFAPNAHTQGPIYLVGKQGADLIKADQ train_WT_idx000994 train +menadione CC=CC=CCO MSFGALRQLLLIACLALPSLAATNLPTADFDYVVVGAGNAGNVVAARLTEDPDVSVLVLEAGVSDENVLGAEAPLLAPGLVPNSIFDWNYTTTAQAGYNGRSIAYPRGRMLGGSSSVHYMVMMRGSTEDFDRYAAVTGDEGWNWDNIQQFVRKNEMVVPPADNHNTSGEFIPAVHGTNGSVSISLPGFPTPLDDRVLATTQEQSEEFFFNPDMGTGHPLGISWSIASVGNGQRSSSSTAYLRPAQSRPNLSVLINAQVTKLVNSGTTNGLPAFRCVEYAEQEGAPTTTVCAKKEVVLSAGSVGTPILLQLSGIGDENDLSSVGIDTIVNNPSVGRNLSDHLLLPAAFFVNSNQTFDNIFRDSSEFNVDLDQWTNTRTGPLTALIANHLAWLRLPSNSSIFQTFPDPAAGPNSAHWETIFSNQWFHPAIPRPDTGSFMSVTNALISPVARGDIKLATSNPFDKPLINPQYLSTEFDIFTMIQAVKSNLRFLSGQAWADFVIRPFDPRLRDPTDDAAIESYIRDNANTIFHPVGTASMSPRGASWGVVDPDLKVKGVDGLRIVDGSILPFAPNAHTQGPIYLVGKQGADLIKADQ train_WT_idx000996 train +menadione OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O MKHLLTLALCFSSINAVAVTVPHKAVGTGIPEGSLQFLSLRASAPIGSAISRNNWAVTCDSAQSGNECNKAIDGNKDTFWHTFYGANGDPKPPHTYTIDMKTTQNVNGLSMLPRQDGNQNGWIGRHEVYLSSDGTNWGSPVASGSWFADSTTKYSNFETRPARYVRLVAITEANGQPWTSIAEINVFQASSYTAPQPGLGRWGPTIDLPIVPAAAAIEPTSGRVLMWSSYRNDAFGGSPGGITLTSSWDPSTGIVSDRTVTVTKHDMFCPGISMDGNGQIVVTGGNDAKKTSLYDSSSDSWIPGPDMQVARGYQSSATMSDGRVFTIGGSWSGGVFEKNGEVYSPSSKTWTSLPNAKVNPMLTADKQGLYRSDNHAWLFGWKKGSVFQAGPSTAMNWYYTSGSGDVKSAGKRQSNRGVAPDAMCGNAVMYDAVKGKILTFGGSPDYQDSDATTNAHIITLGEPGTSPNTVFASNGLYFARTFHTSVVLPDGSTFITGGQRRGIPFEDSTPVFTPEIYVPEQDTFYKQNPNSIVRVYHSISLLLPDGRVFNGGGGLCGDCTTNHFDAQIFTPNYLYNSNGNLATRPKITRTSTQSVKVGGRITISTDSSISKASLIRYGTATHTVNTDQRRIPLTLTNNGGNSYSFQVPSDSGVALPGYWMLFVMNSAGVPSVASTIRVTQ train_WT_idx000997 train +menadione C=C(CO)CO MKHLLTLALCFSSINAVAVTVPHKAVGTGIPEGSLQFLSLRASAPIGSAISRNNWAVTCDSAQSGNECNKAIDGNKDTFWHTFYGANGDPKPPHTYTIDMKTTQNVNGLSMLPRQDGNQNGWIGRHEVYLSSDGTNWGSPVASGSWFADSTTKYSNFETRPARYVRLVAITEANGQPWTSIAEINVFQASSYTAPQPGLGRWGPTIDLPIVPAAAAIEPTSGRVLMWSSYRNDAFGGSPGGITLTSSWDPSTGIVSDRTVTVTKHDMFCPGISMDGNGQIVVTGGNDAKKTSLYDSSSDSWIPGPDMQVARGYQSSATMSDGRVFTIGGSWSGGVFEKNGEVYSPSSKTWTSLPNAKVNPMLTADKQGLYRSDNHAWLFGWKKGSVFQAGPSTAMNWYYTSGSGDVKSAGKRQSNRGVAPDAMCGNAVMYDAVKGKILTFGGSPDYQDSDATTNAHIITLGEPGTSPNTVFASNGLYFARTFHTSVVLPDGSTFITGGQRRGIPFEDSTPVFTPEIYVPEQDTFYKQNPNSIVRVYHSISLLLPDGRVFNGGGGLCGDCTTNHFDAQIFTPNYLYNSNGNLATRPKITRTSTQSVKVGGRITISTDSSISKASLIRYGTATHTVNTDQRRIPLTLTNNGGNSYSFQVPSDSGVALPGYWMLFVMNSAGVPSVASTIRVTQ train_WT_idx000998 train +menadione CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O MKHLLTLALCFSSINAVAVTVPHKAVGTGIPEGSLQFLSLRASAPIGSAISRNNWAVTCDSAQSGNECNKAIDGNKDTFWHTFYGANGDPKPPHTYTIDMKTTQNVNGLSMLPRQDGNQNGWIGRHEVYLSSDGTNWGSPVASGSWFADSTTKYSNFETRPARYVRLVAITEANGQPWTSIAEINVFQASSYTAPQPGLGRWGPTIDLPIVPAAAAIEPTSGRVLMWSSYRNDAFGGSPGGITLTSSWDPSTGIVSDRTVTVTKHDMFCPGISMDGNGQIVVTGGNDAKKTSLYDSSSDSWIPGPDMQVARGYQSSATMSDGRVFTIGGSWSGGVFEKNGEVYSPSSKTWTSLPNAKVNPMLTADKQGLYRSDNHAWLFGWKKGSVFQAGPSTAMNWYYTSGSGDVKSAGKRQSNRGVAPDAMCGNAVMYDAVKGKILTFGGSPDYQDSDATTNAHIITLGEPGTSPNTVFASNGLYFARTFHTSVVLPDGSTFITGGQRRGIPFEDSTPVFTPEIYVPEQDTFYKQNPNSIVRVYHSISLLLPDGRVFNGGGGLCGDCTTNHFDAQIFTPNYLYNSNGNLATRPKITRTSTQSVKVGGRITISTDSSISKASLIRYGTATHTVNTDQRRIPLTLTNNGGNSYSFQVPSDSGVALPGYWMLFVMNSAGVPSVASTIRVTQ train_WT_idx000999 train +menadione O=P(O)(O)OC[C@H](O)CO KMASVTGKRWPIVGVRLVSEFPYIEAEVKYGIKEYACTAVDMTSRRTRLAFLNVQAAEEALPRIVELMGRELNWNDSKKEEELETARKFLYYEMGYKSRSEQLTDRSEISLLPSDIDRYKKRFHKFDADQKGLITIVDVQRVLESINVQMDENTLHEILNEVDLNKNGQVELNEFLQLMSAIQKGRVSGSRLAILMKTAEENLDRRVPIPVDRSCGGL train_WT_idx001000 train +menadione O=C([O-])[C@@H](O)c1ccccc1 MSQNLFNVEDYRKLRQKRLPKMVYDYLEGGAEDEYGVKHNRDVFQQWRFKPKRLVDVSRRSLQAEVLGKRQSMPLLIGPTGLNGALWPKGDLALARAATKAGIPFVLSTASNMSIEDLARQCDGDLWFQLYVIHREIAQGMVLKALHTGYTTLVLTTDVAVNGYRERDLHNRFKIPMSYSAKVVLDGCLHPRWSLDFVRHGMPQLANFVSSQTSSLEMQAALMSRQMDASFNWEALRWLRDLWPHKLLVKGLLSAEDADRCIAEGADGVILSNHGGRQLDCAISPMEVLAQSVAKTGKPVLIDSGFRRGSDIVKALALGAEAVLLGRATLYGLAARGETGVDEVLTLLKADIDRTLAQIGCPDITSLSPDYLQNEGVTNTAPVDHLIGKGTHA train_WT_idx001002 train +menadione O=O MSQNLFNVEDYRKLRQKRLPKMVYDYLEGGAEDEYGVKHNRDVFQQWRFKPKRLVDVSRRSLQAEVLGKRQSMPLLIGPTGLNGALWPKGDLALARAATKAGIPFVLSTASNMSIEDLARQCDGDLWFQLYVIHREIAQGMVLKALHTGYTTLVLTTDVAVNGYRERDLHNRFKIPMSYSAKVVLDGCLHPRWSLDFVRHGMPQLANFVSSQTSSLEMQAALMSRQMDASFNWEALRWLRDLWPHKLLVKGLLSAEDADRCIAEGADGVILSNHGGRQLDCAISPMEVLAQSVAKTGKPVLIDSGFRRGSDIVKALALGAEAVLLGRATLYGLAARGETGVDEVLTLLKADIDRTLAQIGCPDITSLSPDYLQNEGVTNTAPVDHLIGKGTHA train_WT_idx001003 train +menadione O=C([O-])C(O)c1ccccc1 MSQNLFNVEDYRKLRQKRLPKMVYDYLEGGAEDEYGVKHNRDVFQQWRFKPKRLVDVSRRSLQAEVLGKRQSMPLLIGPTGLNGALWPKGDLALARAATKAGIPFVLSTASNMSIEDLARQCDGDLWFQLYVIHREIAQGMVLKALHTGYTTLVLTTDVAVNGYRERDLHNRFKIPMSYSAKVVLDGCLHPRWSLDFVRHGMPQLANFVSSQTSSLEMQAALMSRQMDASFNWEALRWLRDLWPHKLLVKGLLSAEDADRCIAEGADGVILSNHGGRQLDCAISPMEVLAQSVAKTGKPVLIDSGFRRGSDIVKALALGAEAVLLGRATLYGLAARGETGVDEVLTLLKADIDRTLAQIGCPDITSLSPDYLQNEGVTNTAPVDHLIGKGTHA train_WT_idx001004 train +menadione CC(C)CC(O)C(=O)O MSQNLFNVEDYRKLRQKRLPKMVYDYLEGGAEDEYGVKHNRDVFQQWRFKPKRLVDVSRRSLQAEVLGKRQSMPLLIGPTGLNGALWPKGDLALARAATKAGIPFVLSTASNMSIEDLARQCDGDLWFQLYVIHREIAQGMVLKALHTGYTTLVLTTDVAVNGYRERDLHNRFKIPMSYSAKVVLDGCLHPRWSLDFVRHGMPQLANFVSSQTSSLEMQAALMSRQMDASFNWEALRWLRDLWPHKLLVKGLLSAEDADRCIAEGADGVILSNHGGRQLDCAISPMEVLAQSVAKTGKPVLIDSGFRRGSDIVKALALGAEAVLLGRATLYGLAARGETGVDEVLTLLKADIDRTLAQIGCPDITSLSPDYLQNEGVTNTAPVDHLIGKGTHA train_WT_idx001005 train +4-benzoylpyridine CCCCC(O)C(=O)[O-] MSQNLFNVEDYRKLRQKRLPKMVYDYLEGGAEDEYGVKHNRDVFQQWRFKPKRLVDVSRRSLQAEVLGKRQSMPLLIGPTGLNGALWPKGDLALARAATKAGIPFVLSTASNMSIEDLARQCDGDLWFQLYVIHREIAQGMVLKALHTGYTTLVLTTDVAVNGYRERDLHNRFKIPMSYSAKVVLDGCLHPRWSLDFVRHGMPQLANFVSSQTSSLEMQAALMSRQMDASFNWEALRWLRDLWPHKLLVKGLLSAEDADRCIAEGADGVILSNHGGRQLDCAISPMEVLAQSVAKTGKPVLIDSGFRRGSDIVKALALGAEAVLLGRATLYGLAARGETGVDEVLTLLKADIDRTLAQIGCPDITSLSPDYLQNEGVTNTAPVDHLIGKGTHA train_WT_idx001007 train +4-benzoylpyridine COC(=O)[C@@H](O)c1ccccc1 MSQNLFNVEDYRKLRQKRLPKMVYDYLEGGAEDEYGVKHNRDVFQQWRFKPKRLVDVSRRSLQAEVLGKRQSMPLLIGPTGLNGALWPKGDLALARAATKAGIPFVLSTASNMSIEDLARQCDGDLWFQLYVIHREIAQGMVLKALHTGYTTLVLTTDVAVNGYRERDLHNRFKIPMSYSAKVVLDGCLHPRWSLDFVRHGMPQLANFVSSQTSSLEMQAALMSRQMDASFNWEALRWLRDLWPHKLLVKGLLSAEDADRCIAEGADGVILSNHGGRQLDCAISPMEVLAQSVAKTGKPVLIDSGFRRGSDIVKALALGAEAVLLGRATLYGLAARGETGVDEVLTLLKADIDRTLAQIGCPDITSLSPDYLQNEGVTNTAPVDHLIGKGTHA train_WT_idx001008 train +4-benzoylpyridine Oc1ccccc1O MTDIIERITDGLAGAARDAAPAAADGELTPYAAPLTVPPVLRPDSTDVLRETEIALRPTWVRLHPQLPPTLMWGYGGSVPGPTVEVRRGQRVRIAWTNRIPKGSEYPVTAVEVPAANPNPSTEPGRGGVPPIADVAALPAWTVTHLHGAQTGGGNDGWADNAVGYGDAQLSEYPNDHQAVQWWYHDHAMNVTRWNVHTGLYGTYLVRDDEEDALQLPSGKREIPLLIADRNLDTDEDGALNGRLLHKTVIVQEKNPETGKPVSVPFAGPYTTVNGRIWPYAEVDAAWHRFRLVNASNARIYDLVLIDEDDNPVPGVLHQIGSDGGLLPRPVPVDFDEALPTLTVAPAERMDLLIDFRALAGRRLRLVNKGAGQAPGVPDPANNVRYPHVMEFRVGECGTDDPFELPEVLSGSFRRLTHDIEHGHRLIVLTPPATKGGGGHPEIWEMTEVEDAEQVELPADGVIQLMSSEGALKTYRRTSRTFNDGLGFTVAEGSYEQWSFLNLAVNPPVVHPMHIHLADFQILGRDTYDVSGFDVTAGGTRAPLAPDPATPVPLPPNERGYKDVFRALPGQMLRVMGRFDGAYGRFMYHCHLLEHEDMGMMRPFVVMPAEAMKFDHGAGHGGHGGHGGHGG train_WT_idx001009 train +4-benzoylpyridine Oc1ccc(O)cc1 MTDIIERITDGLAGAARDAAPAAADGELTPYAAPLTVPPVLRPDSTDVLRETEIALRPTWVRLHPQLPPTLMWGYGGSVPGPTVEVRRGQRVRIAWTNRIPKGSEYPVTAVEVPAANPNPSTEPGRGGVPPIADVAALPAWTVTHLHGAQTGGGNDGWADNAVGYGDAQLSEYPNDHQAVQWWYHDHAMNVTRWNVHTGLYGTYLVRDDEEDALQLPSGKREIPLLIADRNLDTDEDGALNGRLLHKTVIVQEKNPETGKPVSVPFAGPYTTVNGRIWPYAEVDAAWHRFRLVNASNARIYDLVLIDEDDNPVPGVLHQIGSDGGLLPRPVPVDFDEALPTLTVAPAERMDLLIDFRALAGRRLRLVNKGAGQAPGVPDPANNVRYPHVMEFRVGECGTDDPFELPEVLSGSFRRLTHDIEHGHRLIVLTPPATKGGGGHPEIWEMTEVEDAEQVELPADGVIQLMSSEGALKTYRRTSRTFNDGLGFTVAEGSYEQWSFLNLAVNPPVVHPMHIHLADFQILGRDTYDVSGFDVTAGGTRAPLAPDPATPVPLPPNERGYKDVFRALPGQMLRVMGRFDGAYGRFMYHCHLLEHEDMGMMRPFVVMPAEAMKFDHGAGHGGHGGHGGHGG train_WT_idx001010 train +4-benzoylpyridine COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O MQTCKQWIMPIKGLTIGSLTLLLAACSNHQTDHASHDMMSMDSEWTPNYIKLADYSPPTAVPEGVGEGCEYKIIPPEFKNVATADVLESGNGELNFTMSVAYQQRDIAGCNTWLRNYAYAQGDDAPKAALVGPTLKLKPGDILRFRLENRMPDCDAAPNFLCSGLTHHNHADSSSTPLTDEEAAQMNTPHNFNVTNFHTHGLWVSPSKNSDNVLLELQPGYAFDYEIRIPEDHPQGTFWYHAHVHGSTALQVSSGMAGAIIIEGGDPAKDVGQQPQIKGKVDHTFVMQQVAYDCNGVIEYYDANDVPNNVDVCEIDGKPANIFGPGEWQKTERRTLVNGQVVPRITLKPGEIQRWRFIHAGVRESLKLVTVRNSSTINLLKGIIGESNAIGTLNQIAVDGLNTGQLDEWCSGQPQLNCDIEALQPGYRADYLYQAPTTPGTYWLIDDQASDAKSLQGVFEDKAALMQVVVEGELQTDALPTSSSLASYQAHPTPTATQIAEMDHDTDNTQDMMFYLGSRTSISSITDPMCLTTSDNDLNNGQPGSDLIFSINGLPFGQNPDRDLTLGQWQRWNLCTRGLAPMHPYHIHVNPFYAYRTGPDGEQQGVWRDTLAIEIGDKNAPSNTVAYSENRYPTTLPGIDDPLTVKQMYTGAFVLHCHILDHEDQGMMQKVVLKE train_WT_idx001012 train +4-benzoylpyridine NCCc1ccc(O)c(O)c1 MQTCKQWIMPIKGLTIGSLTLLLAACSNHQTDHASHDMMSMDSEWTPNYIKLADYSPPTAVPEGVGEGCEYKIIPPEFKNVATADVLESGNGELNFTMSVAYQQRDIAGCNTWLRNYAYAQGDDAPKAALVGPTLKLKPGDILRFRLENRMPDCDAAPNFLCSGLTHHNHADSSSTPLTDEEAAQMNTPHNFNVTNFHTHGLWVSPSKNSDNVLLELQPGYAFDYEIRIPEDHPQGTFWYHAHVHGSTALQVSSGMAGAIIIEGGDPAKDVGQQPQIKGKVDHTFVMQQVAYDCNGVIEYYDANDVPNNVDVCEIDGKPANIFGPGEWQKTERRTLVNGQVVPRITLKPGEIQRWRFIHAGVRESLKLVTVRNSSTINLLKGIIGESNAIGTLNQIAVDGLNTGQLDEWCSGQPQLNCDIEALQPGYRADYLYQAPTTPGTYWLIDDQASDAKSLQGVFEDKAALMQVVVEGELQTDALPTSSSLASYQAHPTPTATQIAEMDHDTDNTQDMMFYLGSRTSISSITDPMCLTTSDNDLNNGQPGSDLIFSINGLPFGQNPDRDLTLGQWQRWNLCTRGLAPMHPYHIHVNPFYAYRTGPDGEQQGVWRDTLAIEIGDKNAPSNTVAYSENRYPTTLPGIDDPLTVKQMYTGAFVLHCHILDHEDQGMMQKVVLKE train_WT_idx001013 train +4-benzoylpyridine Oc1ccccc1O MQTCKQWIMPIKGLTIGSLTLLLAACSNHQTDHASHDMMSMDSEWTPNYIKLADYSPPTAVPEGVGEGCEYKIIPPEFKNVATADVLESGNGELNFTMSVAYQQRDIAGCNTWLRNYAYAQGDDAPKAALVGPTLKLKPGDILRFRLENRMPDCDAAPNFLCSGLTHHNHADSSSTPLTDEEAAQMNTPHNFNVTNFHTHGLWVSPSKNSDNVLLELQPGYAFDYEIRIPEDHPQGTFWYHAHVHGSTALQVSSGMAGAIIIEGGDPAKDVGQQPQIKGKVDHTFVMQQVAYDCNGVIEYYDANDVPNNVDVCEIDGKPANIFGPGEWQKTERRTLVNGQVVPRITLKPGEIQRWRFIHAGVRESLKLVTVRNSSTINLLKGIIGESNAIGTLNQIAVDGLNTGQLDEWCSGQPQLNCDIEALQPGYRADYLYQAPTTPGTYWLIDDQASDAKSLQGVFEDKAALMQVVVEGELQTDALPTSSSLASYQAHPTPTATQIAEMDHDTDNTQDMMFYLGSRTSISSITDPMCLTTSDNDLNNGQPGSDLIFSINGLPFGQNPDRDLTLGQWQRWNLCTRGLAPMHPYHIHVNPFYAYRTGPDGEQQGVWRDTLAIEIGDKNAPSNTVAYSENRYPTTLPGIDDPLTVKQMYTGAFVLHCHILDHEDQGMMQKVVLKE train_WT_idx001014 train +4-benzoylpyridine COc1cccc(OC)c1O MQTCKQWIMPIKGLTIGSLTLLLAACSNHQTDHASHDMMSMDSEWTPNYIKLADYSPPTAVPEGVGEGCEYKIIPPEFKNVATADVLESGNGELNFTMSVAYQQRDIAGCNTWLRNYAYAQGDDAPKAALVGPTLKLKPGDILRFRLENRMPDCDAAPNFLCSGLTHHNHADSSSTPLTDEEAAQMNTPHNFNVTNFHTHGLWVSPSKNSDNVLLELQPGYAFDYEIRIPEDHPQGTFWYHAHVHGSTALQVSSGMAGAIIIEGGDPAKDVGQQPQIKGKVDHTFVMQQVAYDCNGVIEYYDANDVPNNVDVCEIDGKPANIFGPGEWQKTERRTLVNGQVVPRITLKPGEIQRWRFIHAGVRESLKLVTVRNSSTINLLKGIIGESNAIGTLNQIAVDGLNTGQLDEWCSGQPQLNCDIEALQPGYRADYLYQAPTTPGTYWLIDDQASDAKSLQGVFEDKAALMQVVVEGELQTDALPTSSSLASYQAHPTPTATQIAEMDHDTDNTQDMMFYLGSRTSISSITDPMCLTTSDNDLNNGQPGSDLIFSINGLPFGQNPDRDLTLGQWQRWNLCTRGLAPMHPYHIHVNPFYAYRTGPDGEQQGVWRDTLAIEIGDKNAPSNTVAYSENRYPTTLPGIDDPLTVKQMYTGAFVLHCHILDHEDQGMMQKVVLKE train_WT_idx001015 train +2-nitrobenzaldehyde Oc1ccccc1O MATAPSPTTMGTYSSLISTNSFSTFLPNKSQLSLSGKSKHYVARRSSISCKATNNNNSNNQNEQQEESSRLLGKLDRRNILIGLGGLYGATTLDRKPFAFADPIAPPDLTTCKPAEITPGGSETVPCCPPVTTKIKTFKPDLSIPLRTSPAAHQVTDEYLAKFKKAQAAMRALPDDDPRSMVQQAKVHCAYCNGAYPQVGFTDNDIQVHFSWLFFPFHRMYLYFYERILGKLIDDPTFALPYWNWDSPVGFPIPDIYTDTSSPLYDQYRNADHQPPVLVDLSYGGKDDDVDEQTRIDENLAIMYRQMVSGAKTPDLFFGHAYRAGNLNTGKYPGTIENMPHNNIHIWVGDPSQTHQEDMGNFYSAGRDPLFYAHHANVDRMWNIWKTLGGKRKDITDTDWLDAEFLFYDENAELVRVKVRDSLEPEKQLRYNYEPVSLPWLFTKPTARKTKNKTKAKVAATQLTSKFPATLVEVTTVEVARPKPRKRSKKEKVDEEELLIIKDIEFEGTEAVKFDVFINDDAESLSRRDKSEFAGSFVHVPQGKTTKAKTKTNLKLGITDLLEDLGAEDDSSVLVTLVPRVSNSPITIGGFKIEYSS train_WT_idx001016 train +p-nitrobenzaldehyde Oc1cccc(O)c1O MATAPSPTTMGTYSSLISTNSFSTFLPNKSQLSLSGKSKHYVARRSSISCKATNNNNSNNQNEQQEESSRLLGKLDRRNILIGLGGLYGATTLDRKPFAFADPIAPPDLTTCKPAEITPGGSETVPCCPPVTTKIKTFKPDLSIPLRTSPAAHQVTDEYLAKFKKAQAAMRALPDDDPRSMVQQAKVHCAYCNGAYPQVGFTDNDIQVHFSWLFFPFHRMYLYFYERILGKLIDDPTFALPYWNWDSPVGFPIPDIYTDTSSPLYDQYRNADHQPPVLVDLSYGGKDDDVDEQTRIDENLAIMYRQMVSGAKTPDLFFGHAYRAGNLNTGKYPGTIENMPHNNIHIWVGDPSQTHQEDMGNFYSAGRDPLFYAHHANVDRMWNIWKTLGGKRKDITDTDWLDAEFLFYDENAELVRVKVRDSLEPEKQLRYNYEPVSLPWLFTKPTARKTKNKTKAKVAATQLTSKFPATLVEVTTVEVARPKPRKRSKKEKVDEEELLIIKDIEFEGTEAVKFDVFINDDAESLSRRDKSEFAGSFVHVPQGKTTKAKTKTNLKLGITDLLEDLGAEDDSSVLVTLVPRVSNSPITIGGFKIEYSS train_WT_idx001017 train +p-nitrobenzaldehyde CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDPHK train_WT_idx001018 train +p-nitrobenzaldehyde COc1cccc(OC)c1O MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDPHK train_WT_idx001020 train +p-nitrobenzaldehyde CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MQTCKQWIMPIKGLTIGSLTLLLAACSNHQTDHASHDMMSMDSEWTPNYIKLADYSPPTAVPEGVGEGCEYKIIPPEFKNVATADVLESGNGELNFTMSVAYQQRDIAGCNTWLRNYAYAQGDDAPKAALVGPTLKLKPGDILRFRLENRMPDCDAAPNFLCSGLTHHNHADSSSTPLTDEEAAQMNTPHNFNVTNFHTHGLWVSPSKNSDNVLLELQPGYAFDYEIRIPEDHPQGTFWYHAHVHGSTALQVSSGMAGAIIIEGGDPAKDVGQQPQIKGKVDHTFVMQQVAYDCNGVIEYYDANDVPNNVDVCEIDGKPANIFGPGEWQKTERRTLVNGQVVPRITLKPGEIQRWRFIHAGVRESLKLVTVRNSSTINLLKGIIGESNAIGTLNQIAVDGLNTGQLDEWCSGQPQLNCDIEALQPGYRADYLYQAPTTPGTYWLIDDQASDAKSLQGVFEDKAALMQVVVEGELQTDALPTSSSLASYQAHPTPTATQIAEMDHDTDNTQDMMFYLGSRTSISSITDPMCLTTSDNDLNNGQPGSDLIFSINGLPFGQNPDRDLTLGQWQRWNLCTRGLAPMHPYHIHVNPFYAYRTGPDGEQQGVWRDTLAIEIGDKNAPSNTVAYSENRYPTTLPGIDDPLTVKQMYTGAFVLHCHILDHEDQGMMQKVVLKE train_WT_idx001021 train +p-nitrobenzaldehyde COc1cccc(OC)c1O MFVSPKIALFGVASVLSAAHVLSAVAQEARTVSNPPTYILEPITKSRAKLETFAQNRATFPGEVLLDMNVTYLDRQVYNPATARYDRVRLRGYQDARQARPSGADTPLVGPTIDVRPGETVRITLNNMLPQDSTCGIGGGSANTPHCFNGTNLHSHGLWVNPSGNGDNVLVSIRPGVEFQYEYNIPADHPAGTFWYHPHLHGSTALQVSSGMSGALIIRGDRMPTPTETGDLDRLLKQPDGSDIPERVLVLQQIQYACTDSDGGITYDCKPGQVGGIESYDQFGPGSWPASGRFTSINGQVLGQLAPAVAGSIERWRMIHAGVRDTINFEIRRKTGTAALRTLTAADTHRWIDQNCGKDAIPYGVVAQDGLTMAQVQMRQQAVLQPGYRVDALVVLPQAGDYCLVDAAAPAAASVNQIAPSRRLLGIVTAVEGNAVNGEIGTYLQDWLISAAERTMAQDVAGKVIDDLKGEMRLSSFIPHPDIAPGEVTGEQQLVFNIDVKQPGGTFFEIDGKPYDTSRIDRTLPLGGVDEWTLRSDFVSHPFHIHVNPFQIIKIVDAAGNDVSALGANDDGDPQYAGLKNVWKDTLWIKNPGTDPSTSYTITVRTRYQRYIGEFVLHCHILDHEDQGMMQNVRITLPDGHGGTVTGHH train_WT_idx001022 train +prostaglandin e2 CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MFVSPKIALFGVASVLSAAHVLSAVAQEARTVSNPPTYILEPITKSRAKLETFAQNRATFPGEVLLDMNVTYLDRQVYNPATARYDRVRLRGYQDARQARPSGADTPLVGPTIDVRPGETVRITLNNMLPQDSTCGIGGGSANTPHCFNGTNLHSHGLWVNPSGNGDNVLVSIRPGVEFQYEYNIPADHPAGTFWYHPHLHGSTALQVSSGMSGALIIRGDRMPTPTETGDLDRLLKQPDGSDIPERVLVLQQIQYACTDSDGGITYDCKPGQVGGIESYDQFGPGSWPASGRFTSINGQVLGQLAPAVAGSIERWRMIHAGVRDTINFEIRRKTGTAALRTLTAADTHRWIDQNCGKDAIPYGVVAQDGLTMAQVQMRQQAVLQPGYRVDALVVLPQAGDYCLVDAAAPAAASVNQIAPSRRLLGIVTAVEGNAVNGEIGTYLQDWLISAAERTMAQDVAGKVIDDLKGEMRLSSFIPHPDIAPGEVTGEQQLVFNIDVKQPGGTFFEIDGKPYDTSRIDRTLPLGGVDEWTLRSDFVSHPFHIHVNPFQIIKIVDAAGNDVSALGANDDGDPQYAGLKNVWKDTLWIKNPGTDPSTSYTITVRTRYQRYIGEFVLHCHILDHEDQGMMQNVRITLPDGHGGTVTGHH train_WT_idx001023 train +menadione COc1cccc(OC)c1O MKGKLKLFLAVGAISVIVAGCANANSQNGMKGTDQPKMNMGDSQQNTSQNKEQSGDMKLTQATPVADGKEFTITAQASNLKVSDDVTLPVWTFNNSVPGPQIRVKVGDTVKVKLKNELEEPVSIHWHGYPVPNNMDGIPGVTQDAVAAGKEFTYEFKATVPGTYWYHSHQDSVNQLDKGLYGTLIVEDPSESYDRDYTIVLDEWMSSGEMDMSNNEDMEGMDHSQMDMGDTSNNEDMQGMDHSQMDMGNTSNNEDMEGMDHSQMDMGDTSNMTEMAGHDMSMYDVYTMNGKTGDAIDKLTVKKGDKVRIRLVNAGYITHTIHLHGHEFKVIASDGQPVNSPAVITDQGIAIAPGERYDLEFTANNPGSWLLEEHGKEDRVKNMRAVIEYEGVPDRPDASNANEELPTFDLTKYGQQARTNFSLDQKFDQDVKLDLNTEMKAGEMVYTINGKLFPDTDPIKVDKGDKVKVTFVNNSKTDDHPMHLHGHFFQVLSKNGKPLEGTPVIKDTLNVKPGEEYVVAFEADNPGDWMFHCHDLHHASAGMVTDVMYNGYNSNYTPDPTVGNKPE train_WT_idx001025 train +menadione Oc1ccccc1O MKGKLKLFLAVGAISVIVAGCANANSQNGMKGTDQPKMNMGDSQQNTSQNKEQSGDMKLTQATPVADGKEFTITAQASNLKVSDDVTLPVWTFNNSVPGPQIRVKVGDTVKVKLKNELEEPVSIHWHGYPVPNNMDGIPGVTQDAVAAGKEFTYEFKATVPGTYWYHSHQDSVNQLDKGLYGTLIVEDPSESYDRDYTIVLDEWMSSGEMDMSNNEDMEGMDHSQMDMGDTSNNEDMQGMDHSQMDMGNTSNNEDMEGMDHSQMDMGDTSNMTEMAGHDMSMYDVYTMNGKTGDAIDKLTVKKGDKVRIRLVNAGYITHTIHLHGHEFKVIASDGQPVNSPAVITDQGIAIAPGERYDLEFTANNPGSWLLEEHGKEDRVKNMRAVIEYEGVPDRPDASNANEELPTFDLTKYGQQARTNFSLDQKFDQDVKLDLNTEMKAGEMVYTINGKLFPDTDPIKVDKGDKVKVTFVNNSKTDDHPMHLHGHFFQVLSKNGKPLEGTPVIKDTLNVKPGEEYVVAFEADNPGDWMFHCHDLHHASAGMVTDVMYNGYNSNYTPDPTVGNKPE train_WT_idx001026 train +menadione COc1cccc(OC)c1O MNRREFLLTAGAVATGAGRSLVVPARLEAAAKADHTIRIAPVSFEIAPGKTIQTTGYNGKVPGPLLRMKEGKPVTVDVFNDTSSPEFLHWHGMYLSTKADGAEEEGSPVIPPHGHLRVSFTPKPAGTRWYHTHSMAMDDVTKGAYSGQFGFLYVEPKTDPGHYDQEIFLASRHWEPKIIHRGEPNNDWNLDYASATLGERSLGHGEPIRVKKGQRVLFRLLNANATRDVNLALAGHQFKVVALDGNPVPNPANVDILQLVVAERVDAVVEMNNPGVWILGSPRDDERARGLGIVVEYENEKGEPQWKTLPNTPFDYTLFGNPPAANPQPVEGSFDLSFHMLPDEGHAFNKWVVNDKVWPNTDPLMVKAGKRYRLVMHSGHEDSHPVHLHRHSFEIVKVGDKRTSGIFKDVVRVQRDNSTEVEFVADNPGNSLLHCHMQQHMDYGFKTLVKYS train_WT_idx001027 train +menadione CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MALEKFADELPIIETLQPQKKSDGSTYYEVTMKECFHKLHRDLPPTRLWGYNGLFPGPTIDVNQDENVYIKWMNDLPDKHFLPVDHTIHHSESGHQEPDVKTVVHLHGGATPPDSDGYPEAWFTKDFKETGPYFEKEVYHYPNKQRGALLWYHDHAMAITRLNVYAGLAGMYIIRERKEKQLKLPSGEYDVPLMILDRTLNDDGSLSYPSGPANPSETLPDPSIVPFFCGNTILVNGKAWPYMEVEPRTYRFRILNASNTRTFSLSLNNGGKFIQIGSDGGLLPRSVKTQSISLAPAERYDVLIDFSAFDGEHIILTNGTGCGGDADPDTDANVMQFRVTKPLKGADTSRKPKYLSTMPNVTSKRIHNIRTLKLTNTQDKYGRPVLTLNNKRWHDPVTEAPKLGTTEIWSIINPMGGTHPIHLHLVSFQILDRRPFDLERYNKFGDIVYTGPAVPPPPSEKGWKDTVQAHSGEVIRIAATFAPYSGRYVWHCHILEHEDYDMMRPMDVTDKQ train_WT_idx001028 train +menadione COc1cccc(OC)c1O MALEKFADELPIIETLQPQKKSDGSTYYEVTMKECFHKLHRDLPPTRLWGYNGLFPGPTIDVNQDENVYIKWMNDLPDKHFLPVDHTIHHSESGHQEPDVKTVVHLHGGATPPDSDGYPEAWFTKDFKETGPYFEKEVYHYPNKQRGALLWYHDHAMAITRLNVYAGLAGMYIIRERKEKQLKLPSGEYDVPLMILDRTLNDDGSLSYPSGPANPSETLPDPSIVPFFCGNTILVNGKAWPYMEVEPRTYRFRILNASNTRTFSLSLNNGGKFIQIGSDGGLLPRSVKTQSISLAPAERYDVLIDFSAFDGEHIILTNGTGCGGDADPDTDANVMQFRVTKPLKGADTSRKPKYLSTMPNVTSKRIHNIRTLKLTNTQDKYGRPVLTLNNKRWHDPVTEAPKLGTTEIWSIINPMGGTHPIHLHLVSFQILDRRPFDLERYNKFGDIVYTGPAVPPPPSEKGWKDTVQAHSGEVIRIAATFAPYSGRYVWHCHILEHEDYDMMRPMDVTDKQ train_WT_idx001029 train +menadione COc1ccccc1O MALEKFADELPIIETLQPQKKSDGSTYYEVTMKECFHKLHRDLPPTRLWGYNGLFPGPTIDVNQDENVYIKWMNDLPDKHFLPVDHTIHHSESGHQEPDVKTVVHLHGGATPPDSDGYPEAWFTKDFKETGPYFEKEVYHYPNKQRGALLWYHDHAMAITRLNVYAGLAGMYIIRERKEKQLKLPSGEYDVPLMILDRTLNDDGSLSYPSGPANPSETLPDPSIVPFFCGNTILVNGKAWPYMEVEPRTYRFRILNASNTRTFSLSLNNGGKFIQIGSDGGLLPRSVKTQSISLAPAERYDVLIDFSAFDGEHIILTNGTGCGGDADPDTDANVMQFRVTKPLKGADTSRKPKYLSTMPNVTSKRIHNIRTLKLTNTQDKYGRPVLTLNNKRWHDPVTEAPKLGTTEIWSIINPMGGTHPIHLHLVSFQILDRRPFDLERYNKFGDIVYTGPAVPPPPSEKGWKDTVQAHSGEVIRIAATFAPYSGRYVWHCHILEHEDYDMMRPMDVTDKQ train_WT_idx001030 train +menadione CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MLARRSFLQAAAGSLVLGLARAQGPSFPEPKVVRSQGGLLSLKLSATPTPLALAGQRATLLTYGGSFPGPTLRVRPRDTVRLTLENRLPEPTNLHWHGLPISPKVDDPFLEIPPGESWTYEFTVPKELAGTFWYHPHLHGRVAPQLFAGLLGALVVESSLDAIPELREAEEHLLVLKDLALQGGRPAPHTPMDWMNGKEGDLVLVNGALRPTLVAQKATLRLRLLNASNARYYRLALQDHPLYLIAADGGFLEEPLEVSELLLAPGERAEVLVRLRKEGRFLLQALPYDRGAMGMMDMGGMAHAMPQGPSRPETLLYLIAPKNPKPLPLPKALSPFPTLPAPVVTRRLVLTEDMMAARFFINGQVFDHRRVDLKGQAQTVEVWEVENQGDMDHPFHLHVHPFQVLSVGGRPFPYRAWKDVVNLKAGEVARLLVPLREKGRTVFHCHIVEHEDRGMMGVLEVG train_WT_idx001031 train +menadione COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O MDRRGFNRRVLLGGAAAATSLSIAPEVAGAAPAAKGITARTAPAGGEVRHLKMYAEKLADGQMGYGFEKGKASVPGPLIEVNEGDTLHIEFTNTMDVRASLHVHGLDYEISSDGTAMNKSDVEPGGTRTYTWRTHKPGRRDDGTWRPGSAGYWHYHDHVVGTEHGTGGIRNGLYGPVIVRRKGDVLPDATHTIVFNDMTINNRKPHTGPDFEATVGDRVEIVMITHGEYYHTFHMHGHRWADNRTGILTGPDDPSRVIDNKITGPADSFGFQIIAGEGVGAGAWMYHCHVQSHSDMGMVGLFLVKKPDGTIPGYEPHEHGGATAKSGESGEPTGGAAAHEHEH train_WT_idx001033 train +menadione COc1cccc(OC)c1O MDRRGFNRRVLLGGAAAATSLSIAPEVAGAAPAAKGITARTAPAGGEVRHLKMYAEKLADGQMGYGFEKGKASVPGPLIEVNEGDTLHIEFTNTMDVRASLHVHGLDYEISSDGTAMNKSDVEPGGTRTYTWRTHKPGRRDDGTWRPGSAGYWHYHDHVVGTEHGTGGIRNGLYGPVIVRRKGDVLPDATHTIVFNDMTINNRKPHTGPDFEATVGDRVEIVMITHGEYYHTFHMHGHRWADNRTGILTGPDDPSRVIDNKITGPADSFGFQIIAGEGVGAGAWMYHCHVQSHSDMGMVGLFLVKKPDGTIPGYEPHEHGGATAKSGESGEPTGGAAAHEHEH train_WT_idx001034 train +menadione COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEESEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGEFIQVGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPEYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTGAPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEEGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDRHK train_WT_idx001035 train +menadione CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEESEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGEFIQVGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPEYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTGAPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEEGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDRHK train_WT_idx001036 train +menadione CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MNLEKFVDELPIPEVAEPVKKNPRQTYYEIAMEEVFLKVHSDLPPTKLWTYNGGLPGPTIKANRNEKVKVKWMNKLPLKHFLPVDHTIHAGHHDEPEVKTVVHLHGGVTPASSDGYPEAWFSRDFEATGPFFEREVYEYPNHQQACTLWYHDHAMALTRLNVYAGLAGFYLISDAFEKSLELPKDEYDIPLMIMDRTFQEDGALFYPSRPNNTPEDSDLPDPSIVPFFCGETILVNGKVWPYLEVEPRKYRFRILNASNTRTYELHLDNDATILQIGSDGGFLPRPVHHQSFSIAPAERFDVIIDFSAYENQTIVLKNKAGCGQEVNPETDANIMQFKVTRPLKGRAAKTLRPIFKPLPPLRPSRADNERTLTLTGTQDKYGRPILLLDNQFWNDPVTENPRLGSVEVWNIVNPTRGTHPIHLHLVQFRVIDRRPFDTDIYQSTGEIVYTGPNEAPPLHEQGYKDTIQAHAGEVIRIIARFVPYSGRYVWHCHILEHEDYDMMRPMDIIQ train_WT_idx001037 train +menadione COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O MKLEKFVDRLPIPQVLQPQSKSKEMSYYEVTMKEFQQQLHRDLPPTRLFGYNGVYPGPTFEVQKHEKVAVKWLTKLPDRHFLPVDHTLHDYGHHEHEVKTVVHLHGGCTPADSDGYPEAWYTKDFHAKGRFFEREVYEYPNEQDATALWYHDHAMAIPRLNVYAGLVGLYFIRDREERSLNLPKGEYEIPLLIQDKSFHEDGSLFYPRQPDNPSPDLPDLSIVPAFCGDSILVNGTVWPFAELEPRKYRFRILNASNTRIFELYFDHDITCHQIGTDGGLLQHPVKVNELVIAPAERCDLIVDFSRAEGKNVTLKNRIGCGGQDADPDTDADIMQFRISKPLKQKDTSSLPRILRKRPFYRRHKINALRNLSLGAAVDYYGRPVLLLNNTKWHEPVTETPALGSTEIWSIINAGRAIHPIHLHLVQFMILDHRPFDIERYKENGELGFTGPAVPPAPNEKGLKDTVKVPPGSVTRIIATFAPYSGRYVWHCHIFEHEDYDMMRPLEVTDVRHQ train_WT_idx001038 train +menadione [Cu+2] MTFTRRQVLGGIAGLAVLGLGAGGARLWLARPEVAAEHDYELIAAPLDLELVSGHKTPGLGYGGQAPGVEIRARQGDWLRVRFTNKLDEPTTIHWHGIRLPIEMDGVPYISQPPVQPGESFVYQFKTPDAGSYWYHPHLMSSEQLGRGLVGPLIIDEREPSEFTREKILCLKTWHVDEEGNFTPFSVPREAAREGTRGRLSTINGERTPVIELPAGEIVRVRILNVDNTVTYRLNLPGAEAKIYAIDGHPVEPRDFGKGPNDQYWIGPGMRLELGIRGPAEGAELSLRNGPVRLATIRGVANTKAPTAQWPAPLPHNPVAEPDLKNAETINFKFEWVGAISDYSKGQSVPSLWQINGVAWQGGEGHKHNAPPLAKLKEGNSYIFVLRNMTQYQHPIHLHGMAFKVLDSDRRDIIPYFTDTYLLGKNETARVALVADNPGLWMFHCHVIDHMETGLMGTIAVGEAWCG train_WT_idx001039 train +nadh COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O MTFTRRQVLGGIAGLAVLGLGAGGARLWLARPEVAAEHDYELIAAPLDLELVSGHKTPGLGYGGQAPGVEIRARQGDWLRVRFTNKLDEPTTIHWHGIRLPIEMDGVPYISQPPVQPGESFVYQFKTPDAGSYWYHPHLMSSEQLGRGLVGPLIIDEREPSEFTREKILCLKTWHVDEEGNFTPFSVPREAAREGTRGRLSTINGERTPVIELPAGEIVRVRILNVDNTVTYRLNLPGAEAKIYAIDGHPVEPRDFGKGPNDQYWIGPGMRLELGIRGPAEGAELSLRNGPVRLATIRGVANTKAPTAQWPAPLPHNPVAEPDLKNAETINFKFEWVGAISDYSKGQSVPSLWQINGVAWQGGEGHKHNAPPLAKLKEGNSYIFVLRNMTQYQHPIHLHGMAFKVLDSDRRDIIPYFTDTYLLGKNETARVALVADNPGLWMFHCHVIDHMETGLMGTIAVGEAWCG train_WT_idx001040 train +nadp+ CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MTFTRRQVLGGIAGLAVLGLGAGGARLWLARPEVAAEHDYELIAAPLDLELVSGHKTPGLGYGGQAPGVEIRARQGDWLRVRFTNKLDEPTTIHWHGIRLPIEMDGVPYISQPPVQPGESFVYQFKTPDAGSYWYHPHLMSSEQLGRGLVGPLIIDEREPSEFTREKILCLKTWHVDEEGNFTPFSVPREAAREGTRGRLSTINGERTPVIELPAGEIVRVRILNVDNTVTYRLNLPGAEAKIYAIDGHPVEPRDFGKGPNDQYWIGPGMRLELGIRGPAEGAELSLRNGPVRLATIRGVANTKAPTAQWPAPLPHNPVAEPDLKNAETINFKFEWVGAISDYSKGQSVPSLWQINGVAWQGGEGHKHNAPPLAKLKEGNSYIFVLRNMTQYQHPIHLHGMAFKVLDSDRRDIIPYFTDTYLLGKNETARVALVADNPGLWMFHCHVIDHMETGLMGTIAVGEAWCG train_WT_idx001041 train +nadp+ CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MNLEKFVDELPIPEVAEPVKKNPRQTYYEIAMEEVFLKVHRDLPPTKLWTYNGSLPGPTIHANRNEKVKVKWMNKLPLKHFLPVDHTIHEGHHDEPEVKTVVHLHGGVTPASSDGYPEAWFSRDFEATGPFFEREVYEYPNHQQACTLWYHDHAMALTRLNVYAGLAGFYLISDAFEKSLELPKDDYDIPLMIMDRTFQEDGSLFYPSRPNDTPEDSDIPDPSIVPFFCGETILVNGKVWPYLEVEPRKYRFRILNASNTRTYELHLDNDATIMQIGSDGGFLPRPVRHQSFSIAPAERFDVIIDFSAYENKTITLKNTAGCGQDVNPETDANIMQFKVTRPLKGRVPKTLRPIFKPLPPLRPSRADRERTLTLTGTQDKYGRPILLLDNHFWNDPVTENPRLGSLEVWSIVNPTRGTHPIHLHLVQFRVIDRRPFDTEVYQSTGEIVYTGPNEAPPLHEQGYKDTIQAHAGEVIRIVARFVPYTGRYVWHCHILEHEDYDMMRPMDIIQ train_WT_idx001042 train +nad+ COc1ccccc1O MNLEKFVDELPIPEVAEPVKKNPRQTYYEIAMEEVFLKVHRDLPPTKLWTYNGSLPGPTIHANRNEKVKVKWMNKLPLKHFLPVDHTIHEGHHDEPEVKTVVHLHGGVTPASSDGYPEAWFSRDFEATGPFFEREVYEYPNHQQACTLWYHDHAMALTRLNVYAGLAGFYLISDAFEKSLELPKDDYDIPLMIMDRTFQEDGSLFYPSRPNDTPEDSDIPDPSIVPFFCGETILVNGKVWPYLEVEPRKYRFRILNASNTRTYELHLDNDATIMQIGSDGGFLPRPVRHQSFSIAPAERFDVIIDFSAYENKTITLKNTAGCGQDVNPETDANIMQFKVTRPLKGRVPKTLRPIFKPLPPLRPSRADRERTLTLTGTQDKYGRPILLLDNHFWNDPVTENPRLGSLEVWSIVNPTRGTHPIHLHLVQFRVIDRRPFDTEVYQSTGEIVYTGPNEAPPLHEQGYKDTIQAHAGEVIRIVARFVPYTGRYVWHCHILEHEDYDMMRPMDIIQ train_WT_idx001043 train +menadiol COc1ccccc1O MTLLRTPLPVPHGFTTREGGVSEGPFRSLNLSAATGDDPERVAENQRRVLAAFGHPPVAGLRQVHGTEVHPVEGPGLWEGDGLLTRTPGLLLRVGVADCYPLLLYHPKGAVGALHAGWRGVVGGILPKALERLEAVYRLDPTEVHLAIGPGIGGACYQVGEEVVARFAEAGLFTFREDPAAPGKYLLDLEKALLLQARRAGLREERIYRVGLCTHCAPNLFSHRRDRGRTGRMWGLVMLPPR train_WT_idx001045 train +menadiol Cc1ccc(O)c(O)c1 MTLLRTPLPVPHGFTTREGGVSEGPFRSLNLSAATGDDPERVAENQRRVLAAFGHPPVAGLRQVHGTEVHPVEGPGLWEGDGLLTRTPGLLLRVGVADCYPLLLYHPKGAVGALHAGWRGVVGGILPKALERLEAVYRLDPTEVHLAIGPGIGGACYQVGEEVVARFAEAGLFTFREDPAAPGKYLLDLEKALLLQARRAGLREERIYRVGLCTHCAPNLFSHRRDRGRTGRMWGLVMLPPR train_WT_idx001046 train +menadiol Oc1cccc(O)c1O MTLLRTPLPVPHGFTTREGGVSEGPFRSLNLSAATGDDPERVAENQRRVLAAFGHPPVAGLRQVHGTEVHPVEGPGLWEGDGLLTRTPGLLLRVGVADCYPLLLYHPKGAVGALHAGWRGVVGGILPKALERLEAVYRLDPTEVHLAIGPGIGGACYQVGEEVVARFAEAGLFTFREDPAAPGKYLLDLEKALLLQARRAGLREERIYRVGLCTHCAPNLFSHRRDRGRTGRMWGLVMLPPR train_WT_idx001047 train +menadiol COc1cccc(OC)c1O MGALDRRGFNRRVLLGGAAVATSLSLAPEARSDAGPAQAAPGGEVRRIKLYAERLADGQMGYGLEKGRATIPGPLIELNEGDTLHIEFENTMDVRASLHVHGLDYEVSSDGTTLNKSDVEPGGTRTYTWRTHAPGRRSDGTWRAGSAGYWHYHDHVVGTEHGTGGIRKGLYGPVIVRRKGDVLPDATHTIVFNDMLINNRPAHSGPNFEATVGDRVEFVMITHGEYYHTFHMHGHRWADNRTGMLTGPDDPSQVVDNKIVGPADSFGFQVIAGEGVGAGAWMYHCHVQSHSDMGMVGLFLVKKTDGTIPGYEPHEHSGQRAEHHH train_WT_idx001049 train +daunorubicin CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MGALDRRGFNRRVLLGGAAVATSLSLAPEARSDAGPAQAAPGGEVRRIKLYAERLADGQMGYGLEKGRATIPGPLIELNEGDTLHIEFENTMDVRASLHVHGLDYEVSSDGTTLNKSDVEPGGTRTYTWRTHAPGRRSDGTWRAGSAGYWHYHDHVVGTEHGTGGIRKGLYGPVIVRRKGDVLPDATHTIVFNDMLINNRPAHSGPNFEATVGDRVEFVMITHGEYYHTFHMHGHRWADNRTGMLTGPDDPSQVVDNKIVGPADSFGFQVIAGEGVGAGAWMYHCHVQSHSDMGMVGLFLVKKTDGTIPGYEPHEHSGQRAEHHH train_WT_idx001050 train +daunorubicin CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MKLEKFVDRLPIPQVLQPQSKSKEMTYYEVTMKEFQQQLHRDLPPTRLFGYNGVYPGPTFEVQKHEKVAVKWLNKLPDRHFLPVDHTLHDDGHHEHEVKTVVHLHGGCTPADSDGYPEAWYTKDFHAKGPFFEREVYEYPNEQDATALWYHDHAMAITRLNVYAGLVGLYFIRDREERSLNLPKGEYEIPLLIQDKSFHEDGSLFYPRQPDNPSPDLPDPSIVPAFCGDTILVNGKVWPFAELEPRKYRFRILNASNTRIFELYFDHDITCHQIGTDGGLLQHPVKVNELVIAPAERCDIIVDFSRAEGKTVTLKNRIGCGGQDADPDTDADIMQFRISKPLKQKDTSSLPRILRKRPFYRRHKINALRNLSLGAAVDQYGRPVLLLNNTKWHEPVTETPALGSTEIWSIINAGRAIHPIHLHLVQFMILDHRPFDIERYQENGELVFTGPAVPPAPNEKGLKDTVKVPPGSVTRIIATFAPYSGRYVWHCHILEHEDYDMMRPLEVTDVRHQ train_WT_idx001051 train +daunorubicin COc1cccc(OC)c1O MTDIIERLTDSDGKPEEEQLGTGELTPYTAPLPVPPVLRPASDDVLHETEIALRPAWVRLHPQLPPTLMWGYDGQVPGPTIEVRRGQRVRIAWTNRIPKDSEYPVTSVEVPLRTDGRPQSTTEPGREGVEPNKDVAALPAWSVTHLHGAQTGGGNDGWADNAVGFGDAQLSEYPNDHQAVQWWYHDHAMNITRWNVMTGLYGTYLVRDDEEDALHLPCGEREIPLLLADRNLDTDEDGRLNGRLLHKTLIVQQQNPETGKPVSIPFSGPYNTVNGRIWPYADVDDAWYRFRLVNASNARIYDLVLVDEDDNPVPGIVHQIGSDGGLLPRPVPVDFDGALPTLTAAPAERFDLLVDFRGLAGRRLRLVNKGRNQPPGVSDPAGDVRYPAVMEFRVRESCETDTFELPEVLSGSFRRLTHDIEHGHRLIVLTPPATKGGGGHPEIWEMTEVQNPGDIQVPTEGVIQVTGADGKTKTYRRTARTFNDGLGFTIAEGSHEQWSFLNLAPIVHPMHIHLADFQLLGRDAYDVSGFDPAIGGTRSPIRHDAGTTIPLAPNELGHKDVFRVPGNQILRVMGKFDGAYGRFMYHCHLLEHEDMGMMRPFVVMPPEALKFDHGAGHGGHDGHGAGHTG train_WT_idx001053 train +daunorubicin CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MNLEKFVDELPIPEVAEPVKKNPRQTYYEIAMEEVFLKVHRGLPPTKLWTYNGSLPGPTIKANRNEKVKVKWMNKLPLKHFLPVDHTIHAGHHDEPEVKTVVHLHGGVTPASSDGYPEAWFSRDFEATGPFFEREVYEYPNHQQACTLWYHDHAMALTRLNVYAGLAGFYLISDAFEKSLELPKDEYDIPLMIMDRTFQEDGALFYPSRPNNTPEESDLPDPSIVPFFCGETILVNGKVWPYLEVEPRKYRFRILNASNTRTYELHLDNDATILQIGSDGGFLPRPVQHQSFSIAPAERFDVIIDFSAYENKTIVLKNTAGCGQEVNPETDANIMQFKVTRPLKGRAAKTLRPIFKPLPPLRPSRADNERTLTLTGTQDKYGRPILLLDNRFWNDPVTENPRLGSVEVWNIVNPTRGTHPIHLHLVQFRVIDRRPFDTDIYQSTGEIVYTGPNEAPPLHEQGYKDTIQAHAGEVIRIIARFVPYSGRYVWHCHILEHEDYDMMRPMDII train_WT_idx001054 train +daunorubicin COc1cccc(OC)c1O MNRISRRTILFGLAAAPLGLAVGCGPDPAAKSATLAEAGTSRPLPIPPLAESTVDDAGVRHFTLRAGAGTTEIVAGKLTDTWGFNGSILGPTVRAERGESVAFTIDNTLAEPTTVHWHGMHLPARYDGGPHQTIEAGGRWEPAWTIGQPASTLWYHPHPHGSTERHVQRGLAGLFLIDDADTRALDIPKTYGVDDVPLIIQDRRFLADGSFDESDPTDIGLLGDTIVTNGISDAYLDVTTGVVRLRILNGSSGRLYNLGFPDDRTFDLIATDCGLLESPIAIKRIQLSPGERAEIVVRVDPGATTTLVSFPIEDGGGVSSSDAENFGMNDRFDIIELRGVASRASRSTLPAQLAALPRLDPSKASVSRTFDLQWYMINGQRMDMNRIDFEAEVGATEVWTITNKDNWPHNFHVHDVQFQILDVDGRTPPPHLRGLKDTVYTPPGSRVRVALQWSEYTDPTFPYMFHCHLLMHEDQGMMGQFLVLEPGQKAAPMQMDMPMDMPMPGSHSGH train_WT_idx001055 train +daunorubicin CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MQRRDFLKYSVALGVASALPLWSRAVFAAERPTLPIPDLLTTDARNRIQLTIGAGQSTFGGKTATTWGYNGNLLGPAVKLQRGKAVTVDIYNQLTEETTLHWHGLEVPGEVDGGPQGIIPPGGKRSVTLNVDQPAATCWFHPHQHGKTGRQVAMGLAGLVVIEDDEILKLMLPKQWGIDDVPVIVQDKKFSADGQIDYQLDVMTAAVGWFGDTLLTNGAIYPQHAAPRGWLRLRLLNGCNARSLNFATSDNRPLYVIASDGGLLPEPVKVSELPVLMGERFEVLVEVNDNKPFDLVTLPVSQMGMAIAPFDKPHPVMRIQPIAISASGALPDTLSSLPALPSLEGLTVRKLQLSMDPMLDMMGMQMLMEKYGDQAMAGMDHSQMMGHMGHGNMNHMNHGGKFDFHHANKINGQAFDMNKPMFAAAKGQYERWVISGVGDMMLHPFHIHGTQFRILSENGKPPAAHRAGWKDTVKVEGNVSEVLVKFNHDAPKEHAYMAHCHLLEHEDTGMMLGFTV train_WT_idx001057 train +daunorubicin CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MNRISRRTILFGLAAAPLGLAVGCGPDPAAKSATLAEAGTSRPLPIPPLAESTVDDAGVRHFTLRAGAGTTEIVAGKLTDTWGFNGSILGPTVRAERGESVAFTIDNTLAEPTTVHWHGMHLPARYDGGPHQTIEAGGRWEPAWTIGQPASTLWYHPHPHGSTERHVQRGLAGLFLIDDADTRALDIPKTYGVDDVPLIIQDRRFLADGSFDESDPTDIGLLGDTIVTNGISDAYLDVTTGVVRLRILNGSSGRLYNLGFPDDRTFDLIATDCGLLESPIAIKRIQLSPGERAEIVVRVDPGATTTLVSFPIEDGGGVSSSDAENFGMNDRFDIIELRGVASRASRSTLPAQLAALPRLDPSKASVSRTFDLQWYMINGQRMDMNRIDFEAEVGATEVWTITNKDNWPHNFHVHDVQFQILDVDGRTPPPHLRGLKDTVYTPPGSRVRVALQWSEYTDPTFPYMFHCHLLMHEDQGMMGQFLVLEPGQKAAPMQMDMPMDMPMPGSHSGH train_WT_idx001058 train +daunorubicin CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MGSNGTAGDYVSPLGIGESESLAFFEFTATVPGTYWYHSHQKSAEQVDKGLYGTLIVEPKNEEKVDRDYTLVFDEWMSDPDAESHMDMNMSSMNHSHMGHGNSSDGQQMDMSSMGHNMNMYDIFTINGKSGAAVQPFSLSSHHTLALQSLLSVFLR train_WT_idx001059 train +daunorubicin [Co+2] MGSNGTAGDYVSPLGIGESESLAFFEFTATVPGTYWYHSHQKSAEQVDKGLYGTLIVEPKNEEKVDRDYTLVFDEWMSDPDAESHMDMNMSSMNHSHMGHGNSSDGQQMDMSSMGHNMNMYDIFTINGKSGAAVQPFSLSSHHTLALQSLLSVFLR train_WT_idx001060 train +daunorubicin COc1cccc(OC)c1O MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEESEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGEFIQVGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPEYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTGAPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEEGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDRHK train_WT_idx001061 train +4-benzoylpyridine COC(=O)c1cc(OC)c(O)c(OC)c1 MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDPHK train_WT_idx001063 train +4-benzoylpyridine COc1ccccc1O MFPGARILATLTLALHLLHGAHAAIGPAGNMYIVNEDVSPDGFARSAVVARSVPATDPTPATASIPGVLVQGNKGDNFQLNVVNQLSDTTMLKTTSIHWHGFFQAGSSWADGPAFVTQCPVASGDSFLYNFNVPDQAGTFWYHSHLSTQYCDGLRGPFVVYDPSDPHLSLYDIDNADTVITLEDWYHIVAPQNAAIPTPDSTLINGKGRYAGGPTSPLAIINVESNKRYRFRLVSMSCDPNFTFSIDGHSLLVIEADAVNIVPITVDSIQIFAGQRYSFVLTANQAVDNYWIRANPNLGSTGFVGGINSAILRYAGATEDDPTTTSSTSTPLLETNLVPLENPGAPGPPVPGGADININLAMAFDFTTFELTINGVPFLPPTAPVLLQILSGASTAASLLPSGSIYELEANKVVEISMPALAVGGPHPFHLHGHTFDVIRSAGSTTYNFDTPARRDVVNTGTGANDNVTIRFVTDNPGPWFLHCHIDWHLEIGLAVVFAEDVTSISAPPAAWDDLCPIYNALSDNDKGGIVPS train_WT_idx001064 train +4-benzoylpyridine COc1cccc(OC)c1O MAVAFVALVSLALALVRVEASIGPRGTLNIANKVIQPDGFYRSTVLAGGSYPGPLIKGKTGDRFQINVVNKLADTSMPVDTSIHWHGLFVKGHNWADGPAMVTQCPIVPGHSFLYDFEVPDQAGTFWYHSHLGTQYCDGLRGPLVVYSKNDPHKRLYDVDDESTVLTVGDWYHAPSLSLTGVPHPDSTLFNGLGRSLNGPASPLYVMNVVKGKRYRIRLINTSCDSNYQFSIDGHTFTVIEADGENTQPLQVDQVQIFAGQRYSLVLNANQAVGNYWIRANPNSGDPGFENQMNSAILRYKGARSIDPTTPEQNATNPLHEYNLRPLIKKPAPGKPFPGGADHNINLNFAFDPATALFTANNHTFVPPTVPVLLQILSGTRDAHDLAPAGSIYDIKLGDVVEITMPALVFAGPHPIHLHGHTFAVVRSAGSSTYNYENPVRRDVVSIGDDPTDNVTIRFVADNAGPWFLHCHIDWHLDLGFAVVFAEGVNQTAAANPVPEAWNNLCPIYNSSNPSKLLMGTNAIGRLPAPLKA train_WT_idx001065 train +adriamycin COc1cccc(OC)c1O MFPGARILATLTLALHLLHGAHAAIGPAGNMYIVNEDVSPDGFARSAVVARSVPATDPTPATASIPGVLVQGNKGDNFQLNVVNQLSDTTMLKTTSIHWHGFFQAGSSWADGPAFVTQCPVASGDSFLYNFNVPDQAGTFWYHSHLSTQYCDGLRGPFVVYDPSDPHLSLYDIDNADTVITLEDWYHIVAPQNAAIPTPDSTLINGKGRYAGGPTSPLAIINVESNKRYRFRLVSMSCDPNFTFSIDGHSLLVIEADAVNIVPITVDSIQIFAGQRYSFVLTANQAVDNYWIRANPNLGSTGFVGGINSAILRYAGATEDDPTTTSSTSTPLLETNLVPLENPGAPGPPVPGGADININLAMAFDFTTFELTINGVPFLPPTAPVLLQILSGASTAASLLPSGSIYELEANKVVEISMPALAVGGPHPFHLHGHTFDVIRSAGSTTYNFDTPARRDVVNTGTGANDNVTIRFVTDNPGPWFLHCHIDWHLEIGLAVVFAEDVTSISAPPAAWDDLCPIYNALSDNDKGGIVPS train_WT_idx001067 train +nadph COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O MFPGARILATLTLALHLLHGAHAAIGPAGNMYIVNEDVSPDGFARSAVVARSVPATDPTPATASIPGVLVQGNKGDNFQLNVVNQLSDTTMLKTTSIHWHGFFQAGSSWADGPAFVTQCPVASGDSFLYNFNVPDQAGTFWYHSHLSTQYCDGLRGPFVVYDPSDPHLSLYDIDNADTVITLEDWYHIVAPQNAAIPTPDSTLINGKGRYAGGPTSPLAIINVESNKRYRFRLVSMSCDPNFTFSIDGHSLLVIEADAVNIVPITVDSIQIFAGQRYSFVLTANQAVDNYWIRANPNLGSTGFVGGINSAILRYAGATEDDPTTTSSTSTPLLETNLVPLENPGAPGPPVPGGADININLAMAFDFTTFELTINGVPFLPPTAPVLLQILSGASTAASLLPSGSIYELEANKVVEISMPALAVGGPHPFHLHGHTFDVIRSAGSTTYNFDTPARRDVVNTGTGANDNVTIRFVTDNPGPWFLHCHIDWHLEIGLAVVFAEDVTSISAPPAAWDDLCPIYNALSDNDKGGIVPS train_WT_idx001068 train +nadph COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O MGRLQRFSAFVPLTLSFISQASAAIGPVTDLTISDADISPDGFTRAAVVMNDQFPGPLIAGNKGDNFQINVIDNLSNSTMLTSTTIHWHGFFQKGTNWADGAAFVNQCPISAGNSFLYDFTATDQAGTFWYHSHLSTQYCDGLRGPMVVYDPDDPHASLYDVDDDSTVITLSDWYHTAARLGARFPAGADSTLINGLGRAAGGDADAALAVFNVTQGSRYRFRLVSLSCDPNFNFTIQDHNMTIIEVDGVNVEPVTVDSIQIFAGQRYSFVLTADQDIGNYWIQAVPNTGTVTTDGGVNSAILRYDTADPIEPDAADPTSSIPLVETDLVPLENLAAPGDPTVGGVDLAMNLEFDFNGTWFFINGEPFVPPSVPVLLQIMSGAQSAADLLPSGSVYTLPANSTIEISFPMNTTAAPGAPHPFHLHGHTFYVVRSAGSTEYNYVNPPQRDTVSTGTDGDNVTIRFTTNNPGPWFLHCHIDFHLDAGFAIVLSEDTPDAASANTPSSAWDDLCPTYNTDYPDGLGR train_WT_idx001069 train +9,10-phenanthroquinone O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12 MDRRGFNRRVLLGGAAAATSLSIAPEVAGAAPAAKGITARTAPAGGEVRHLKMYAEKLADGQMGYGFEKGKASVPGPLIEVNEGDTLHIEFTNTMDVRASLHVHGLDYEISSDGTAMNKSDVEPGGTRTYTWRTHKPGRRDDGTWRPGSAGYWHYHDHVVGTEHGTGGIRNGLYGPVIVRRKGDVLPDATHTIVFNDMTINNRKPHTGPDFEATVGDRVEIVMITHGEYYHTFHMHGHRWADNRTGILTGPDDPSRVIDNKITGPADSFGFQIIAGEGVGAGAWMYHCHVQSHSDMGMVGLFLVKKPDGTIPGYEPHEHGGATAKSGESGEPTGGAAAHEHEH train_WT_idx001072 train +nadph O=O MSRFQSLLTFINISLVAVAHAAVGPVADLTITDAAVSPDGFSRQAVVVNGVTPGPLVAGNIGDRFQLNVIDNLTNHTMLKSTSIHWHGFFQHGTNWADGPAFINQCPISPGHSFLYDFQVPDQAGTFWYHSHLSTQYCDGLRGPFVVYDPNDPHASRYDVDNDDTVITLADWYHTAAKLGPRFPGGADATLINGKGRAPSDSPAELSVIKVTKGKRYRFRLVSLSCNPNHTFSIDGHNLTIIEVDSVNSQPLEVDSIQIFAAQRYSFVLDANQAVDNYWIRANPNFGNVGFDGGINSAILRYDGAPAVEPTTNQTTSVKPLNEVDLHPLVSTPVPGSPSSGGVDKAINMAFNFNGSNFFINGASFVPPTVPVLLQILSGAQTAQDLLPSGSVYVLPSNASIEISFPATAAAPGAPHPFHLHGHTFAVVRSAGSTVYNYDNPIFRDVVSTGTPAAGDNVTIRFDTNNPGPWFLHCHIDFHLEGGFAVVMAEDTPDVKAVNPVPQAWSDLCPTYDALDPNDQ train_WT_idx001077 train +coniferaldehyde COc1ccccc1O MSRFQSLLTFINISLVAVAHAAVGPVADLTITDAAVSPDGFSRQAVVVNGVTPGPLVAGNIGDRFQLNVIDNLTNHTMLKSTSIHWHGFFQHGTNWADGPAFINQCPISPGHSFLYDFQVPDQAGTFWYHSHLSTQYCDGLRGPFVVYDPNDPHASRYDVDNDDTVITLADWYHTAAKLGPRFPGGADATLINGKGRAPSDSPAELSVIKVTKGKRYRFRLVSLSCNPNHTFSIDGHNLTIIEVDSVNSQPLEVDSIQIFAAQRYSFVLDANQAVDNYWIRANPNFGNVGFDGGINSAILRYDGAPAVEPTTNQTTSVKPLNEVDLHPLVSTPVPGSPSSGGVDKAINMAFNFNGSNFFINGASFVPPTVPVLLQILSGAQTAQDLLPSGSVYVLPSNASIEISFPATAAAPGAPHPFHLHGHTFAVVRSAGSTVYNYDNPIFRDVVSTGTPAAGDNVTIRFDTNNPGPWFLHCHIDFHLEGGFAVVMAEDTPDVKAVNPVPQAWSDLCPTYDALDPNDQ train_WT_idx001078 train +sinapoyl aldehyde COc1cccc(OC)c1O MQRRDFLKLTAAVSVASALPLWSRAVFAASRPALPIPTLLTADARNRIALTIQAGKTQFGALHATTWGYNGSLLGPALQLTQGKTITVDITNQLAEETTLHWHGLEVPGEVGGGPQGVIAPGATRTVSFTPTQRAATCWFHPHQHGTTGRQVAMGLAGLVLIEDEESGRLLLPKQWGIDDVPVIVQDKKFTAAGEIDYQLDVMSAAVGWFGDTLLTNGALYPEHAAPRGWLRLRLLNGCNARSLNFATSDKRPLYVVASDGGLLAEPVKVDELPVLMGERFEVLVDTSDGKPFDLVTLPVSQMGMAIAPFDKPQPVLRVQPLVIPASGKLLDTLATLPALPSLTGLTQRQLQLSMDPMLDRMGMQALMEKYGDQAMAGMDHGMMGHGGMGDMSNMHHGDMSDMSNMNHGAGRDHDMSSGKGFDFHNANRINGKAFDMNVPMFAAARGQYERWVISGKGDMMLHPFHIHGTQFRILSENGKPPAAHRSGWKDTVRVEGDVSEVLVKFDHPAPKEFAYMAHCHLLEHEDTGMMLGFTV train_WT_idx001079 train +sinapyl alcohol [Cu+2] MQRRDFLKLTAAVSVASALPLWSRAVFAASRPALPIPTLLTADARNRIALTIQAGKTQFGALHATTWGYNGSLLGPALQLTQGKTITVDITNQLAEETTLHWHGLEVPGEVGGGPQGVIAPGATRTVSFTPTQRAATCWFHPHQHGTTGRQVAMGLAGLVLIEDEESGRLLLPKQWGIDDVPVIVQDKKFTAAGEIDYQLDVMSAAVGWFGDTLLTNGALYPEHAAPRGWLRLRLLNGCNARSLNFATSDKRPLYVVASDGGLLAEPVKVDELPVLMGERFEVLVDTSDGKPFDLVTLPVSQMGMAIAPFDKPQPVLRVQPLVIPASGKLLDTLATLPALPSLTGLTQRQLQLSMDPMLDRMGMQALMEKYGDQAMAGMDHGMMGHGGMGDMSNMHHGDMSDMSNMNHGAGRDHDMSSGKGFDFHNANRINGKAFDMNVPMFAAARGQYERWVISGKGDMMLHPFHIHGTQFRILSENGKPPAAHRSGWKDTVRVEGDVSEVLVKFDHPAPKEFAYMAHCHLLEHEDTGMMLGFTV train_WT_idx001080 train +nadph CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MDRRSFNRRVLLGGATVATSLSLTSVPEVAGAAAPARTAPAGGEVRHLKLYIEKLADGQLGYGFEKGRATIPGPLIELNEGDTAHIEVENTLDVPASLHVHGLDYEITSDGTKLNRSDVEPGGTRTYTWRTHAPGRRADGTWRAGSAGYWHYHDHVVGTEHGTGGIRKGLYGPVVVRRKGDVLPDATHTIVFNDMLINNQPAHSGPNFEATVGDRVEFVMITHGEYYHTFHMHGHRWADNRTGLLTGPDDPSQVIDNKIVGPADSFGFQVIAGEGVGAGAWMYHCHVQSHSDMGMVGLFLVKKKDGTIPGHEH train_WT_idx001081 train +nadph COc1cccc(OC)c1O MDRRSFNRRVLLGGATVATSLSLTSVPEVAGAAAPARTAPAGGEVRHLKLYIEKLADGQLGYGFEKGRATIPGPLIELNEGDTAHIEVENTLDVPASLHVHGLDYEITSDGTKLNRSDVEPGGTRTYTWRTHAPGRRADGTWRAGSAGYWHYHDHVVGTEHGTGGIRKGLYGPVVVRRKGDVLPDATHTIVFNDMLINNQPAHSGPNFEATVGDRVEFVMITHGEYYHTFHMHGHRWADNRTGLLTGPDDPSQVIDNKIVGPADSFGFQVIAGEGVGAGAWMYHCHVQSHSDMGMVGLFLVKKKDGTIPGHEH train_WT_idx001082 train +5-hydroxyconiferaldehyde CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MTSSFSRRQFLLGGLVLAGTGAVAACTSDPGPAASAPGPSLRPTPTPTALGEPTVRRTLTARPLSLDIGGIEAKTWGYVSDTGDAAIEATAGDVLQVDITNELPESTSIHWHGIALHNAADGVPGMTQDPIEPGESFSYVFEVPHGGTYFYHSHTGLQLDRGLHAPLIIRDPQDAEDQDVEWTIVLDDWVDGIQGTPDDELDKLTGMGSGDHNGRMGMGGHGQMMHGTPDRVLGGDVGDVMYPHYLINGRIPRAHRTFEARPGDKARLRFINSGGDTIFKVALGGHRMTVTHTDGFPVQPWETESIYLSMGERVDVEVILGDGIFPLTALAVGKDDRAFAVIRTAGGQAPRPDVDFPELSSTGLLLSSLKPADRALLPEGTPDREVSIDLGGQMMPYEWSILTDGQSSSATVQEGQRLRMVMRNRTMMPHPMHIHGHTWALPGSGGLRKDTVLLRHGETMIADLIADNPGEWAFHCHNAYHMETGMVSSLRYE train_WT_idx001083 train +4-hydroxycinnamyl aldehyde [Cu+2] MNRRDFLVTTSAATLFPRIALASAPVELVAQPVNAQILPEGEPATPMLGFNGGTPGPVLRARQGEVFDIRFQNQIGEGSAVHWHGLRIDNAMDGVPGMTQDVVEAGGEFEYSFRAPDAGTFWYHSHNRSWEQVAKGLYGPLIVEEPTPPDVDHDLIIMIDDWRITENGVLADGFENMRDQAHQGRLGNFARALVEPVTPVRRGDRVRLRLINVATDRIFPVELEGVEGKVVALDGMPIVDPQEFSGLILAPAQRADIIADVITDAPIGFVFPTRDGPYLLGEIPVKGANTTRQPSEIPALPPNEVTSPDMGSAVSLTLTMEGGAMSRRMMQGMMGGDIWAFNGQSGLTDTPLHSFERGQTARIRLVNDTRFPHGIHLHGHHFFEVGADGNLGALRDTTLVDAGETRDIVCVFDNPGNWLLHCHMLGHQAAGMKTWVEVA train_WT_idx001084 train +caffeic aldehyde COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O MNTDRRTLLKLTAGLLLSPLARGQASFPEPPVLKSREGLLEVRLKAAPTPVTVAGREARLWTYGGSFPGPTLRVRPGDTVRLELENLLPESTNLHWHGLPISPKVDDPFLEIPPRETWSYVFTVPQDLAGTFWYHPHLHGRVAPQLFAGLAGAIVVESPVDGIPELREAEEHLLVLKDLELASGRPAAHTPMDWINGKEGNLLLVNGASRPTLRASKATLRLRLLNASNARYYRLQLEGHPLYLIASDGGFLEEPYEVPELLLAPGERAEVLVRFQKEGAFRLLALPYDRGVHMMGGMEHMGHGGMAMGTSQRPQTLLTLVAPPRPKPLPLPKALAKLPALSPNQARVTRRITFTEDMMAGRFFINGKTFDHRRVDFRGRVGDLEVWELENQGDMDHPFHLHTHPFQVLSVNGKAFPYRALKDVVNLKAKEVVRLLVPLKDLPGKTVFHCHIVEHEDRGMMGVLEVG train_WT_idx001085 train +coniferaldehyde COc1ccccc1O MNTDRRTLLKLTAGLLLSPLARGQASFPEPPVLKSREGLLEVRLKAAPTPVTVAGREARLWTYGGSFPGPTLRVRPGDTVRLELENLLPESTNLHWHGLPISPKVDDPFLEIPPRETWSYVFTVPQDLAGTFWYHPHLHGRVAPQLFAGLAGAIVVESPVDGIPELREAEEHLLVLKDLELASGRPAAHTPMDWINGKEGNLLLVNGASRPTLRASKATLRLRLLNASNARYYRLQLEGHPLYLIASDGGFLEEPYEVPELLLAPGERAEVLVRFQKEGAFRLLALPYDRGVHMMGGMEHMGHGGMAMGTSQRPQTLLTLVAPPRPKPLPLPKALAKLPALSPNQARVTRRITFTEDMMAGRFFINGKTFDHRRVDFRGRVGDLEVWELENQGDMDHPFHLHTHPFQVLSVNGKAFPYRALKDVVNLKAKEVVRLLVPLKDLPGKTVFHCHIVEHEDRGMMGVLEVG train_WT_idx001086 train +nadph COc1cccc(OC)c1O MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGEFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTEAPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDPHK train_WT_idx001088 train +caffeic aldehyde Nc1cccc2cccc(N)c12 MSGARLSRRRFMKMGAIGAGGLLLACCGTCCGVARLADRFFDVGLTGTRLQSRIPLPREFENPLPIPPVLRPVRRDSDTDYYRVVQMPASVEILPGSRTEIWGYNGMFPGPTIRATSGRKVVVTHQNRLPIPTVVHLHGGKTPPEHDGYPTDLVLPSGQSHIHQLEGHSLRVIGHGEYSYEYPNQQPAATLWYHDHRMDFTGPQVYRGLAGFYLLTDDQERSLPLPSEDRDIPLMICDRSFDEDGSLMYPSVDPSLMGQPGVVNEYMDGVLGDVILVNGVPWPYMNVSRVRYRFRVLNASNARRYRLVLDPPPPEGYSFTQIGSDVGLLESPVRLHKLEIAPAERYDLIVDFSAYQSGDVITLRNELGNGKTALVMQFRVSGKADEYSQIPSRLSEIERLAASDALVRRRFVFARGVARNSSHTSVAPVAMWTINGQPFDPMRIDADVELGATEIWRITTNVHHPVHLHLAHFQVLSRNGGPPGPYDAGWKDTVDMGQGDTVEILARFDGYKGKYVFHCHNLEHEDMAMMGNIRVS train_WT_idx001090 train +coniferaldehyde COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O MAKFQSLLTFITLSLVASVYASIGPVADLTISNGAVSPDGFSRQAILVNDVFPSPLITGNKGDRFQLNVIDNMTNHTMLKSTSIHWHGFFQHGTNWADGPAFVNQCPISTGHAFLYDFQVPDQAGTFWYHSHLSTQYCDGLRGPIVVYDPQDPHKSLYDVDDDSTVITLADWYHLAAKVGPAVPTADATLINGLGRSISTLNADLAVITVTKGKRYRFRLVSLSCDPNHTFSIDGHSLTVIEADSVNLKPQTVDSIQIFAAQRYSFVLNADQDVDNYWIRALPNSGTRNFDGGVNSAILRYDGAAPVEPTTTQTPSTQPLVESALTTLEGTAAPGNPTPGGVDLALNMAFGFAGGRFTINGASFTPPTVPVLLQILSGAQSAQDLLPSGSVYSLPANADIEISLPATSAAPGFPHPFHLHGHTFAVVRSAGSSTYNYANPVYRDVVSTGSPGDNVTIRFRTDNPGPWFLHCHIDFHLEAGFAVVMAEDIPDVAATNPVPQAWSDLCPTYDALSPDDQ train_WT_idx001091 train +nadph COc1ccccc1O MAKFQSLLTFITLSLVASVYASIGPVADLTISNGAVSPDGFSRQAILVNDVFPSPLITGNKGDRFQLNVIDNMTNHTMLKSTSIHWHGFFQHGTNWADGPAFVNQCPISTGHAFLYDFQVPDQAGTFWYHSHLSTQYCDGLRGPIVVYDPQDPHKSLYDVDDDSTVITLADWYHLAAKVGPAVPTADATLINGLGRSISTLNADLAVITVTKGKRYRFRLVSLSCDPNHTFSIDGHSLTVIEADSVNLKPQTVDSIQIFAAQRYSFVLNADQDVDNYWIRALPNSGTRNFDGGVNSAILRYDGAAPVEPTTTQTPSTQPLVESALTTLEGTAAPGNPTPGGVDLALNMAFGFAGGRFTINGASFTPPTVPVLLQILSGAQSAQDLLPSGSVYSLPANADIEISLPATSAAPGFPHPFHLHGHTFAVVRSAGSSTYNYANPVYRDVVSTGSPGDNVTIRFRTDNPGPWFLHCHIDFHLEAGFAVVMAEDIPDVAATNPVPQAWSDLCPTYDALSPDDQ train_WT_idx001092 train +pyridine-4-aldehyde CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MAKFQSLLTFITLSLVASVYASIGPVADLTISNGAVSPDGFSRQAILVNDVFPSPLITGNKGDRFQLNVIDNMTNHTMLKSTSIHWHGFFQHGTNWADGPAFVNQCPISTGHAFLYDFQVPDQAGTFWYHSHLSTQYCDGLRGPIVVYDPQDPHKSLYDVDDDSTVITLADWYHLAAKVGPAVPTADATLINGLGRSISTLNADLAVITVTKGKRYRFRLVSLSCDPNHTFSIDGHSLTVIEADSVNLKPQTVDSIQIFAAQRYSFVLNADQDVDNYWIRALPNSGTRNFDGGVNSAILRYDGAAPVEPTTTQTPSTQPLVESALTTLEGTAAPGNPTPGGVDLALNMAFGFAGGRFTINGASFTPPTVPVLLQILSGAQSAQDLLPSGSVYSLPANADIEISLPATSAAPGFPHPFHLHGHTFAVVRSAGSSTYNYANPVYRDVVSTGSPGDNVTIRFRTDNPGPWFLHCHIDFHLEAGFAVVMAEDIPDVAATNPVPQAWSDLCPTYDALSPDDQ train_WT_idx001093 train +nadph CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MKLTRRNTIKLLGAGLGSALVGAHWPGLAQGTLAFPEPKLLPLRRLESGLVEASLAARESNLSIGGKPVTLLTYGGMPGPTLRLREGETVRLQFTNHLTQVTNLHLHGLHVSPEVDDPLAQIQPGQSRMYEFTVPKGSAGTYWYHPHIHGRVAEQLYAGLLGLIVVEGPVDAIPELREAEEHVLVLKDFAFSGSRIAPFTPMDWMNGKEGDLLTVNAVIRPTLRAQRGTLRLRILNASNARYYRLALENHPLYLIATDGGFVEKPVELRELLLAPGERAEVLIRLTQAGSFRLQALPYDRGAMMMHGGGMGMMNHQGMGGMSHGGEQSTLAMQGMMMGMGPSRLETLLTIVAPPNPKPLPLPTSLATVERLDLTKVAATRRFELGERMMQAEFFINGRMFDPGRVDVRARRGTLEVWELINKTDMDHPFHLHTYPFQVLSINGRPQPYRAWKDTVNLKKNDVVRIAIPFRDFIGTTVYHCHIVEHEDRGMMGVLQVEAE train_WT_idx001094 train +nadph COc1cccc(OC)c1O MKLTRRNTIKLLGAGLGSALVGAHWPGLAQGTLAFPEPKLLPLRRLESGLVEASLAARESNLSIGGKPVTLLTYGGMPGPTLRLREGETVRLQFTNHLTQVTNLHLHGLHVSPEVDDPLAQIQPGQSRMYEFTVPKGSAGTYWYHPHIHGRVAEQLYAGLLGLIVVEGPVDAIPELREAEEHVLVLKDFAFSGSRIAPFTPMDWMNGKEGDLLTVNAVIRPTLRAQRGTLRLRILNASNARYYRLALENHPLYLIATDGGFVEKPVELRELLLAPGERAEVLIRLTQAGSFRLQALPYDRGAMMMHGGGMGMMNHQGMGGMSHGGEQSTLAMQGMMMGMGPSRLETLLTIVAPPNPKPLPLPTSLATVERLDLTKVAATRRFELGERMMQAEFFINGRMFDPGRVDVRARRGTLEVWELINKTDMDHPFHLHTYPFQVLSINGRPQPYRAWKDTVNLKKNDVVRIAIPFRDFIGTTVYHCHIVEHEDRGMMGVLQVEAE train_WT_idx001095 train +nadph COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O MQRRDFLKLTAAVGMASALPLWSRAVFAASRPALPIPSLLAADARNRIALRIQAGKTRFGALNATTWGYNGSLLGPALQLTQGKTVTVDITNQLAEETTLHRHGLEVPGEVDGGPQGVIAPGATRTVSFTPTQRAATCWFHPHQHGSTGRQVAMGLAGLVLIEDEESGRLLLPKQWGIDDVPVIVQDKKFTAAGEIDYQLDVMSAAVGWFGDTLLTNGALYPEHAAPRGWLRLRLLNGCNARSLNFATSDKRPLYVVASDGGLLAEPVKVDELPVLMGERFEVLVDTSDGKPFDLVTLPVSQMGMAVAPFDKPQPVLRVQPLVIPASGKLLDTLAALPALPSLTGLTQRQLQLSMDPMLDRMGLQALMEKYGDQAMAGMDHGMMGHGDMSDMGNMHHGDMSMNHGSGMEHGMSSGKGFDFHNANRINGKAFDMNEPMFAAARGQYERWVISGKGDMMLHPFHIHGTQFRILSENGKPPAAHRRGWKDTVRVEGDVSEVLVKFDHPAPKEFAYMAHCHLLEHEDTGMMLGFTV train_WT_idx001096 train +nadph CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MKLEKFVDRLPIPQVLQPQSKSKEMTYYEVTMKEFQQQLHRDLPPTRLFGYNGVYPGPTFEVQKHEKVAVKWLNKLPDRHFLPVDHTLHDDGHHEHEVKTVVHLHGGCTPADSDGYPEAWYTKDFHAKGPFFEREVYEYPNEQDATALWYHDHAMAITRLNVYAGLVGLYFIRDREERSLNLPKGEYEIPLLIQDKSFHEDGSLFYPRQPDNPSPDLPDPSIVPAFCGDTILVNGKVWPFAELEPRKYRFRILNASNTRIFELYFDHDITCHQIGTDGGLLQHPVKVNELVIAPAERCDIIVDFSRAEGKTVTLKKRIGCGGQDADPDTDADIMQFRISKPLKQKDTSSLPRILRKRPFYRRHKINALRNLSLGAAVDQYGRPVLLLNNTKWHEPVTETPALGSTEIWSIINAGRAIHPIHLHLVQFMILDHRPFDIERYQENGELVFTGPAVPPAPNEKGLKDTVKVPPGSVTRIIATFAPYSGRYVWHCHILEHEDYDMMRPLEVTDVRHQ train_WT_idx001098 train +nadph COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O MTGITRRRLLSLGAGAAFLTAIRPFDSIAQDAHMGHGAASSATATAGRPLPLPPLIEPDASGVVELKVQTGRHSFEEGSEAASAGINGAYLGPLVRLKNGETVTLSVENGMDEETTLHWHGLFVPSALDGGPHNLIAAGAEWKPKVTVNQPASFNWFHPHLHGNTARQAHMGIAGLMVVTDGKDAERGLPEDYGVDDIPLVLQDRRVIEGDKVYQPDIMDLMHGFRGDKLIVNGVVSPEARVPASIVRLRILNGANARNFHIRLSDNRPLLVIASDGGFIGKPEAVERLTISPGERYEVLVDFSKGEAADLLTYGDDSGGDDLHLMRFVVDSTLRGKITAVPDRLDGPDAADEKLSVKRRSFFFDERMAENMKLMMAKPSADPHAGHNMGNMDMSSMSSAMDHDMHGARTSADAGPALEALTSGVEMAIAGKPFDMDRIDVEAKLGSWEIWDLTTKEMPHPFHIHGASFRILSLNGKAPPAHQSGWKDTALIDGKAEILVHFDREGAKSHPFMFHCHVLEHEDVGMMAQFVTV train_WT_idx001100 train +nadph N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O YWHYHDHVVGTEHGTGGIHKGLYGPLIVRRKGDVLPDATHTIVFNDMIINNKPPHTSPNFEATVGDRVEFVMITHGEYYHTFHMHGHRWADNRTGMLTGPDDPSQVIDNKIIGPADSFGFQIIAGEHVGAGAWMYHCHVQSH train_WT_idx001101 train +4-carboxybenzaldehyde CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 YWHYHDHVVGTEHGTGGIHKGLYGPLIVRRKGDVLPDATHTIVFNDMIINNKPPHTSPNFEATVGDRVEFVMITHGEYYHTFHMHGHRWADNRTGMLTGPDDPSQVIDNKIIGPADSFGFQIIAGEHVGAGAWMYHCHVQSH train_WT_idx001102 train +d-glyceraldehyde COc1cccc(OC)c1O MTGITRRRLLSLGAGAAFLTAIRPFDSIAQDAHMGHGAASSATATAGRPLPLPPLIEPDASGVVKLKVQTGRHSFEEGSEAASAGINGAYLGPLVRLKNGETVTLSVENGMDEETTLHWHGLFVPSVLDGGPHNLIEAGAEWKPKVTVNQPASFNWFHPHLHGNTARQAHMGIAGLMVVTDGKDAERGLPEDYGVDDIPLVLQDRRVIEGDKVYQPDIMDLMHGFRGDKLIVNGVVSPEARVPVSIVRLRILNGANARNFHVRLSDNRPLLVIASDGGFIGKPEAVERLTISPGERYEVLVDFSKGEAADLLTYGDDSGGDDLHLMRFVVDSTLRGKITAVPDRLDGPDAADEKLSVKRRSFFFDERMAENMKLMMAKPPVDPHAGHNMGNMDMSSMSGAMDHDMHGARTSADAGPALEALTSGVEMAIAGKPFDMDRIDVEAKLGSWEIWDLTTKEMPHPFHIHGASFRILSLNGKAPPAHQSGWKDTALINGKAEILVHFDREGAKSHPFMFHCHVLEHEDVGMMAQFVTV train_WT_idx001103 train +d-glucuronate [Cu+2] MTGITRRRLLSLGAGAAFLTAIRPFDSIAQDAHMGHGAASSATATAGRPLPLPPLIEPDASGVVKLKVQTGRHSFEEGSEAASAGINGAYLGPLVRLKNGETVTLSVENGMDEETTLHWHGLFVPSVLDGGPHNLIEAGAEWKPKVTVNQPASFNWFHPHLHGNTARQAHMGIAGLMVVTDGKDAERGLPEDYGVDDIPLVLQDRRVIEGDKVYQPDIMDLMHGFRGDKLIVNGVVSPEARVPVSIVRLRILNGANARNFHVRLSDNRPLLVIASDGGFIGKPEAVERLTISPGERYEVLVDFSKGEAADLLTYGDDSGGDDLHLMRFVVDSTLRGKITAVPDRLDGPDAADEKLSVKRRSFFFDERMAENMKLMMAKPPVDPHAGHNMGNMDMSSMSGAMDHDMHGARTSADAGPALEALTSGVEMAIAGKPFDMDRIDVEAKLGSWEIWDLTTKEMPHPFHIHGASFRILSLNGKAPPAHQSGWKDTALINGKAEILVHFDREGAKSHPFMFHCHVLEHEDVGMMAQFVTV train_WT_idx001104 train +nadp+ [Cu+2] MQRRDFLKYSVALGVASALPLWSRAVFAAERPTLPIPDLLTTDARNRIQLTIGAGQSTFGGKTATTWGYNGNLLGPAVKLQRGKAVTVDIYNQLTEETTLHWHGLEVPGEVDGGPQGIIPPGGKRSVTLNVDQPAATCWFHPHQHGKTGRQVAMGLAGLVVIEDDEILKLMLPKQWGIDDVPVIVQDKKFSADGQIDYQLDVMTAAVGWFGDTLLTNGAIYPQHAAPRGWLRLRLLNGCNARSLNFATSDNRPLYVIASDGGLLPEPVKVSELPVLMGERFEVLVEVNDNKPFDLVTLPVSQMGMAIAPFDKPHPVMRIQPIAISASGALPDTLSSLPALPSLEGLTVRKLQLSMDPMLDMMGMQMLMEKYGDQAMAGMDHSQMMGHMGHGNMNHMNHGGKFDFHHANKINGQAFDMNKPMFAAAKGQYERWVISGVGDMMLHPFHIHGTQFRILSENGKPPAAHRAGWKDTVKVEGNVSEVLVKFNHDAPKEHAYMAHCHLLEHEDTGMMLGFTV train_WT_idx001105 train +nadp+ CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MQSKTTRRSFVKGLAATGLLGGLGMWRAPVWAVTSPGQPNVLTGTDFDLYIGELPVNITGTVRTAMAINGSIPGPILRWREGDTVTLRVRNRLQQDTSIHWHGIILPANMDGVPGLSFHGIAPDGMYEYKFKVQQNGTYWYHSHSGFQEQVGVYGALVIDAKEPEPFTYDRDYVVMLSDWTDEDPARVLSKLKKQSDYYNYHKRTVGDFVNDVSEMGWSAAVADRKMWAEMKMSPTDLADVSGYTYTYLMNGQAPDGNWTGVFKPGEKIRLRFINGSAMTYFDVRIPGLKMTVVAADGQHVKRVAVDEFRIAVAETYDVIVEPEDEQAYTIFAQSMDRTGYSRGTLAVREGMQAAVPAVDPRPLISMSDMGMDHGSMAGMDHGNMAGMDHSKMAGMDHGNMAGMDHSKMAGMDHGNMTGMDHSKMAGMDHGSMAGMDHSKMAEMDHGGMAGMDHSKMAGMDQGGMADMDHSKMAGMDQGGMADMDHSSMEGMGGAMQSHPASETNNPLVDMQTMSPTPKLDDPGIGLRNNGRRVLTYADLRSTFIDPDGREPGRTIELHLTGHMEKFAWSFDGVKFSDAEPLRLKYGERLRITLVNDTMMTHPIHLHGMWSDLEDEDGNFMVRKHTIDMPPGSKRSYRVTADALGRWAYHCHLLFHMEMGMFREVRVDE train_WT_idx001106 train +glyceraldehyde COc1cccc(OC)c1O MQSKTTRRSFVKGLAATGLLGGLGMWRAPVWAVTSPGQPNVLTGTDFDLYIGELPVNITGTVRTAMAINGSIPGPILRWREGDTVTLRVRNRLQQDTSIHWHGIILPANMDGVPGLSFHGIAPDGMYEYKFKVQQNGTYWYHSHSGFQEQVGVYGALVIDAKEPEPFTYDRDYVVMLSDWTDEDPARVLSKLKKQSDYYNYHKRTVGDFVNDVSEMGWSAAVADRKMWAEMKMSPTDLADVSGYTYTYLMNGQAPDGNWTGVFKPGEKIRLRFINGSAMTYFDVRIPGLKMTVVAADGQHVKRVAVDEFRIAVAETYDVIVEPEDEQAYTIFAQSMDRTGYSRGTLAVREGMQAAVPAVDPRPLISMSDMGMDHGSMAGMDHGNMAGMDHSKMAGMDHGNMAGMDHSKMAGMDHGNMTGMDHSKMAGMDHGSMAGMDHSKMAEMDHGGMAGMDHSKMAGMDQGGMADMDHSKMAGMDQGGMADMDHSSMEGMGGAMQSHPASETNNPLVDMQTMSPTPKLDDPGIGLRNNGRRVLTYADLRSTFIDPDGREPGRTIELHLTGHMEKFAWSFDGVKFSDAEPLRLKYGERLRITLVNDTMMTHPIHLHGMWSDLEDEDGNFMVRKHTIDMPPGSKRSYRVTADALGRWAYHCHLLFHMEMGMFREVRVDE train_WT_idx001107 train +glyceraldehyde COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O MQSKTTRRSFVKGLAATGLLGGLGMWRAPVWAVTSPGQPNVLTGTDFDLYIGELPVNITGTVRTAMAINGSIPGPILRWREGDTVTLRVRNRLQQDTSIHWHGIILPANMDGVPGLSFHGIAPDGMYEYKFKVQQNGTYWYHSHSGFQEQVGVYGALVIDAKEPEPFTYDRDYVVMLSDWTDEDPARVLSKLKKQSDYYNYHKRTVGDFVNDVSEMGWSAAVADRKMWAEMKMSPTDLADVSGYTYTYLMNGQAPDGNWTGVFKPGEKIRLRFINGSAMTYFDVRIPGLKMTVVAADGQHVKRVAVDEFRIAVAETYDVIVEPEDEQAYTIFAQSMDRTGYSRGTLAVREGMQAAVPAVDPRPLISMSDMGMDHGSMAGMDHGNMAGMDHSKMAGMDHGNMAGMDHSKMAGMDHGNMTGMDHSKMAGMDHGSMAGMDHSKMAEMDHGGMAGMDHSKMAGMDQGGMADMDHSKMAGMDQGGMADMDHSSMEGMGGAMQSHPASETNNPLVDMQTMSPTPKLDDPGIGLRNNGRRVLTYADLRSTFIDPDGREPGRTIELHLTGHMEKFAWSFDGVKFSDAEPLRLKYGERLRITLVNDTMMTHPIHLHGMWSDLEDEDGNFMVRKHTIDMPPGSKRSYRVTADALGRWAYHCHLLFHMEMGMFREVRVDE train_WT_idx001108 train +glyceraldehyde [Cu+2] MPRPSSFHSPSRRTFVKALAAGGVLAGFGLWRNPVWAVSSPGQPEVLAGSDFDLCIQQLPVNFSGRPRKAMAINGSLPGPLLRWREGDRVTVRVRNRLDQPSSIHWHGIILPADMDGVPGLSFEGIEPGGLYRYSFPVKQHGTYWYHSHSGLQEQLGVYGPLVIDAREPEPFSYERDYVVLLSDWSDEEPGQILRTLKKQSDYYNQHKRTLGDFIEDVGRDGWAATLAERSMWAQMNMTPTDLADVSGATYTFLLNGQAPGQPWCGLFRPGERLRLRVINASAMSYFDLRIPGVQMTVVAADGQHVVPVTVDELRIAVAETFDVLVQPGAGAHALFAQAMDRSGYALGTLASAPGLVAEAPAMDPRPLLGMTDMAMGAMDHGAMPGMDHGAMDHGAMNATISHPTSETNNPLVDMQAVNPMPRLDDPGIGLRDNGRRVLRYADLKSTFADPDGREPSRTLTLHLTGHMEKFAWSFDGIPFAEAEPLRLRYGERLRIELVNDSMMAHPIHLHGLWSDLEDEHGRFQVRKHTIDMPPGTRRSYRVTADALGRWAYHCHLLYHMESGMFREVRVEEERHHEA train_WT_idx001109 train +glyceraldehyde COc1cccc(OC)c1O MTNLAPLTWQDCVQPDWQVSPRVRALITTRDGGVSEGPYGRWQGAEALPGGMNLGLHTGDDPAHVAGNRARLLALAGQSSAAWLEQVHGAQIVRADEVIAAAPAALAPVQADASVTDRAGAVCVVMVADCLPVLLCDTQGRAVGAAHAGWRGLAAGIVEQTAARVAALAGGATDALHAYLGPATGPRAFEVGADVRDAFLDTAPQSEHDETRLAFVAIDGAPGKFLADLYALARLRLARAGVAHVSGGTACTVTEQARFYSYRRDRVTGRMAAAIWLAG train_WT_idx001110 train +glyceraldehyde CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MYWRFQMTKAKTMMPLSVSRRRFVQGLAVGGLLATFPHIVRAGSAFKDNAFTGYATELSGNVIDLTIGEALVNFTGVVRKATTINGSIPAPTLRLREGDDVTIRVTNTLSVPSSIHWHGIILPYQMDGVPGMSFRGIMPGETFVYRFTLKQSGTYWYHSHSGFQEMTGMYGALIIEPKAQDVIAADREYVVQLSDWTDEDPHTAFRKLKVQSDLYNFNQPTVQDMLRDITDRGLDAALAKRQMWQQMRMNPTDLADISAATFTYLINGSSPLANWRGLFKRGERVRLRFINGSSNSFFDVRIPELKMTVVQADGQNVHSVTVDEFRFGPGETYDVVVSPQMMPTPFLPRAWTAVAMPAVPWPWPRACMHRCLRWIRWNGCRWLTCWAICTMAQATATATATARWRTAMARKIIASMVLWLSITVSMARAVPYAKASSTVRHASTEYGPSVDMRVDMPRTNLDDPGIGLRNTGRRALTLADLHSLDGIIEPGGPEAEIELHLTGNMERYTWSFDGLEFSKSTPVHMKHNQRIRVILQNDTMMTHPMHLHGMWSDLESDNGAVQVRRHTIPVQPAQRISFLTTPHDVGRWAWHCHLLFHMDAGMFREVVVS train_WT_idx001111 train +glyceraldehyde Oc1ccccc1O MYWRFQMTKAKTMMPLSVSRRRFVQGLAVGGLLATFPHIVRAGSAFKDNAFTGYATELSGNVIDLTIGEALVNFTGVVRKATTINGSIPAPTLRLREGDDVTIRVTNTLSVPSSIHWHGIILPYQMDGVPGMSFRGIMPGETFVYRFTLKQSGTYWYHSHSGFQEMTGMYGALIIEPKAQDVIAADREYVVQLSDWTDEDPHTAFRKLKVQSDLYNFNQPTVQDMLRDITDRGLDAALAKRQMWQQMRMNPTDLADISAATFTYLINGSSPLANWRGLFKRGERVRLRFINGSSNSFFDVRIPELKMTVVQADGQNVHSVTVDEFRFGPGETYDVVVSPQMMPTPFLPRAWTAVAMPAVPWPWPRACMHRCLRWIRWNGCRWLTCWAICTMAQATATATATARWRTAMARKIIASMVLWLSITVSMARAVPYAKASSTVRHASTEYGPSVDMRVDMPRTNLDDPGIGLRNTGRRALTLADLHSLDGIIEPGGPEAEIELHLTGNMERYTWSFDGLEFSKSTPVHMKHNQRIRVILQNDTMMTHPMHLHGMWSDLESDNGAVQVRRHTIPVQPAQRISFLTTPHDVGRWAWHCHLLFHMDAGMFREVVVS train_WT_idx001112 train +glyceraldehyde CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MPDIFQQEARGWLRCGAPPFAGAVAGLTTKHGGESKGPFASLNMGLHVGDDRTDVVNNRRRLAEWLAFPLERWVCCEQVHGADIQKVTKSDRGNGAQDFATAVLGVDGLYTDEAGVLLALCFADCVPIYFVAPSAGLVGLAHAGWRGTAGGIAGHMVRLWQTREHIAPSDIYVAIGPAIGPCCYTVDDRVVDSLRPTLPPESPLPWRETSPGQYALDLKEANRLQLLAAGVPNSHIYVSERCTSCEEALFFSHRRDRGTTGRMLAFIGRREEWT train_WT_idx001113 train +glyceraldehyde COc1cccc(OC)c1O MPDIFQQEARGWLRCGAPPFAGAVAGLTTKHGGESKGPFASLNMGLHVGDDRTDVVNNRRRLAEWLAFPLERWVCCEQVHGADIQKVTKSDRGNGAQDFATAVLGVDGLYTDEAGVLLALCFADCVPIYFVAPSAGLVGLAHAGWRGTAGGIAGHMVRLWQTREHIAPSDIYVAIGPAIGPCCYTVDDRVVDSLRPTLPPESPLPWRETSPGQYALDLKEANRLQLLAAGVPNSHIYVSERCTSCEEALFFSHRRDRGTTGRMLAFIGRREEWT train_WT_idx001114 train +glyceraldehyde COc1ccccc1O MPDIFQQEARGWLRCGAPPFAGAVAGLTTKHGGESKGPFASLNMGLHVGDDRTDVVNNRRRLAEWLAFPLERWVCCEQVHGADIQKVTKSDRGNGAQDFATAVLGVDGLYTDEAGVLLALCFADCVPIYFVAPSAGLVGLAHAGWRGTAGGIAGHMVRLWQTREHIAPSDIYVAIGPAIGPCCYTVDDRVVDSLRPTLPPESPLPWRETSPGQYALDLKEANRLQLLAAGVPNSHIYVSERCTSCEEALFFSHRRDRGTTGRMLAFIGRREEWT train_WT_idx001115 train +glyceraldehyde [I-] MRTKLDRRMAKVLLPAVMLAGTGAAFAQDGAPFQPLPADRTMEVVNDGTKTIYKTGSAEALSGAGHPFPPSETLGADSTNPSNLLPTIFGNALDSAGNEIPNTLNSTPENPYNLHPDPVVSVLADDRGPEEDLARVIKRLKEATNWRELWATTQTRFHGGLRVPTDPRRGDSEVPRGDDAAGQIGERVATRVDQEDIQFALDILEGNPINRVYSGMPLLNYKGPEQIKSVDPETNSVTVHQVWGRHFILSDTFSIDPSNVLDEEWTINYVVDVVKRGHEDWAPFVMYFDDPNLRGGVGVPSVALDGSFFPMNEGERYEFDFKMAPGRFWNLTYHWGWRVHPSRIQAIENALKAPGGKSIPQWEIDVFGEAPSSSEAAKLAAIGMIGDLAPAKRMWLALKALREYNFNGRTETSTAALLVKEIEEAFFDWKNRNKLPRGVTPDLTADSTLFYVNNTIYGMLTGHDGTTGSQGRFDEWTTRGTTLNVTLYNGDYFPHGYFSVDFGGLRGWENTFHNTLPLNGQGPWFTFGRTNWMPNTVNPAVVPPAVRPEGGFTQAGILGDAATMAGLGGLASNVAEAQAMTAGQKGVIIQQELQTDFTQFANQVTEDGLGKHEVEVEFRYDPAQRLRYYQFDPFHHGVAIWSVH train_WT_idx001116 train +glyceraldehyde [I-] MPVAQSVPQSDLLDPILGGMAPDPERHQLFDKFAPQKFYYERLQESRWVYHPQPPYNQGSWHYTFTGPNFTNIAPGPTYKAKYGEPVFVRRINEHPEIGTGNVNFAVPSFSIHLHNGHTASESDGIPQDYFNPGEFWDHHYANFPAGDQSGKNDDERMTTLWYHDHRLDFTATNVYAGHAGFYLLFDEKDSDNENDPNPDAFRLPSGEYDIPLIIHDVQFDENGQVVWDFFSPDIQNIEGEYLPSFQHTTFGMLGDTMTVNRTIQPYLDVKRRKYRFRILNGGPSRLYELHLATDSADPNAQRATNWIILSNDGNLRETPIESETLKLWVANRSDVIIDFSNFNAGDNVYIVNRLGMREDGAGQSGRQLDEGDMIMQFRVQAGDVEDPSRIPDFMRRQPAIDFSEVRRERIWTFDYDSGLFTVNGELMDPNRADAKIEQGSAEIWTWRNTGDSWAHPVHTHMEEFQIFEVNGKPVEPFSFLDTKKDVVELGPGDEVKFFGRWRDFLGPYIMHCHNVVHEDHAMMVRWDLVEPGQGD train_WT_idx001117 train +glyceraldehyde COc1ccccc1O MSHKTISSLVAVFGLLVSPWTLAAIKEYHLNINEQQVNVTGKPLKRITVNGKFIAPLLEFEEGDEAVIHVHNQLKNQDTSLHWHGLLLLGLMDGVPGFNNFKGIAPNGDFVYRFKVKQNGTYWYHAHSKGQEQDGLYGPLVIYPKGKIPVAAHEKTDRDYVVMLSDFHDSSSDSIMKNLKKSAEYYQNRRETVSDVWKQVKAQGLKATWQDRSMWNQMRMLKTDMSDVTGYTFLVNGKTPQQNWTANFKAGDKVRLRFINASAMSFFDVRIPNLKMTVVSADGQPVKPVAIDEFRIGTAETYDVIVEPTQSNYQIEAESIDRSGFAIATLHDENTQAVGPIQMPAPRPRALLTMDDMGMSHGDGSNEHAGHQMNMQHDMSAMPEMKKETSQANHDHTMMKMDHDMKNMSSGEHDHSMMHMKHDMSAMSEMNHDMQVMSSSEHDHAMMNMNHEMPAQSENKPKKDEPVYGWANASTPAGMKALQYSDLQSLTPQPDTRVPERELVIRLGGNMERYIWTINGKKFSDTTPLQVKYGERIRLKFVNDSMMAHPMHLHGMFMQLENGQQAENLPNKHTIIVPPGKTVTALLTADALGEWAIHCHLLYHMSAGMMNKLIVAQVNDGQQPAQTQPTVQSENEKGASHAHH train_WT_idx001118 train +nadph Oc1cccc(O)c1O MSHKTISSLVAVFGLLVSPWTLAAIKEYHLNINEQQVNVTGKPLKRITVNGKFIAPLLEFEEGDEAVIHVHNQLKNQDTSLHWHGLLLLGLMDGVPGFNNFKGIAPNGDFVYRFKVKQNGTYWYHAHSKGQEQDGLYGPLVIYPKGKIPVAAHEKTDRDYVVMLSDFHDSSSDSIMKNLKKSAEYYQNRRETVSDVWKQVKAQGLKATWQDRSMWNQMRMLKTDMSDVTGYTFLVNGKTPQQNWTANFKAGDKVRLRFINASAMSFFDVRIPNLKMTVVSADGQPVKPVAIDEFRIGTAETYDVIVEPTQSNYQIEAESIDRSGFAIATLHDENTQAVGPIQMPAPRPRALLTMDDMGMSHGDGSNEHAGHQMNMQHDMSAMPEMKKETSQANHDHTMMKMDHDMKNMSSGEHDHSMMHMKHDMSAMSEMNHDMQVMSSSEHDHAMMNMNHEMPAQSENKPKKDEPVYGWANASTPAGMKALQYSDLQSLTPQPDTRVPERELVIRLGGNMERYIWTINGKKFSDTTPLQVKYGERIRLKFVNDSMMAHPMHLHGMFMQLENGQQAENLPNKHTIIVPPGKTVTALLTADALGEWAIHCHLLYHMSAGMMNKLIVAQVNDGQQPAQTQPTVQSENEKGASHAHH train_WT_idx001119 train +nadph [Cu+2] MDRRGFNRRVLLGGVAATTSLSIAPEAVSAPESAGTAAAAGAAPAGGEVRRVTMYAERLAGGQMGYGLEKGKASIPGPLIELNEGDTLHVEFENTMDVPVSLHVHGLDYEISSDGTKQNKSHVEPGGTRTYTWRTHEPGRRADGTWRAGSAGYWHYHDHVVGTEHGTGGIRNGLYGPVIVRRKGDVLPDATHTIVFNDMTINNRPAHTGPNFEATVGDRVEIVMITHGEYYHTFHMHGHRWADNRTGMLTGPDDPSQVIDNKICGPADSFGFQIIAGEGVGAGAWMYHCHVQSHSDMGMVGLFLVKKPDGTIPGYDPQEHAH train_WT_idx001120 train +nadph CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MNTRIPPGPGAVPMPSRRLFVQGLAAGGVVAGIAAVGVPQRALAAATAAPRLAGAPAVLSDTRIELAIGESLANFTGRTRPAITVNGSLPAPILRWREGQTVDLFVRNTLERHPTSIHWHGILLPANMDGVPGLSFNGIGPGETYHYHFELKQSGTYWYHSHSMFQEQAGLYGALIIDPAEPAPYHHDREHVILLSDWTDMDPGALFRRMKKLAEHDNYYKRTLPDFLRDVKRDGWSAALSDRGMWGRMRMTPTDISDINAHTYTYLMNGTAPAGNWTGLFRSGEKVLLRFINGASMTYFDVRIPGLKMTVVAADGQYIHPVSIDEFRIAPAETYDVLVEPTGQDAFTIFCQDMGRTGFAAGTLAVRHGLQAPIPAPDPRPLLTMSDMGHDMGSGGHGGHDMAAMKGMEGGCGASMGHDGDTASRAPKHPASERNNPLVDMQSSATEPKLDDPGIGLRDNGRQVLTYGAMRSLFEDPDGREPSREIELHLTGHMEKFSWSFDGIPFASAEPLRLNYGERMRIVLVNDTMMQHPIHLHGVWSDLENAQGEFQLRKHTIDMPPGTRRSYRVRADALGRWAYHCHLLYHMEAGMMREVRIEE train_WT_idx001122 train +nadph COc1cccc(OC)c1O MNTRIPPGPGAVPMPSRRLFVQGLAAGGVVAGIAAVGVPQRALAAATAAPRLAGAPAVLSDTRIELAIGESLANFTGRTRPAITVNGSLPAPILRWREGQTVDLFVRNTLERHPTSIHWHGILLPANMDGVPGLSFNGIGPGETYHYHFELKQSGTYWYHSHSMFQEQAGLYGALIIDPAEPAPYHHDREHVILLSDWTDMDPGALFRRMKKLAEHDNYYKRTLPDFLRDVKRDGWSAALSDRGMWGRMRMTPTDISDINAHTYTYLMNGTAPAGNWTGLFRSGEKVLLRFINGASMTYFDVRIPGLKMTVVAADGQYIHPVSIDEFRIAPAETYDVLVEPTGQDAFTIFCQDMGRTGFAAGTLAVRHGLQAPIPAPDPRPLLTMSDMGHDMGSGGHGGHDMAAMKGMEGGCGASMGHDGDTASRAPKHPASERNNPLVDMQSSATEPKLDDPGIGLRDNGRQVLTYGAMRSLFEDPDGREPSREIELHLTGHMEKFSWSFDGIPFASAEPLRLNYGERMRIVLVNDTMMQHPIHLHGVWSDLENAQGEFQLRKHTIDMPPGTRRSYRVRADALGRWAYHCHLLYHMEAGMMREVRIEE train_WT_idx001123 train +nadph CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MPDIFQQEARGWLRCGAPPFAGAVAGLTTKHGGESKGPFASLNMGLHVGDDRTVVVANRGRLAQWLSFPLERWVCCEQVHGADIRKVTKNERGNGAQDFATAVPGVDGLYTDEAEVLLALCFADCVPIYFVAPSAGLVGLAHAGWRGTAGGIAGHMVRLWQTREHIAPSDIYVAIGPAIGPCCYTVDDRVVDSLRPTLPPESPLPWRETSPGQYALDLKEANRLQLIAAGVPNSHIYVSERCTSCEEALFFSHRRDRGTTGRMLAFIGRREETA train_WT_idx001124 train +nadph CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MQRRDFLKLTAAVSVASALPLWSRAVFAASRPALPIPTLLTADARNRIALTIQAGKTQFGALHATTWGYNGSLLGPALQLTQGKTITVDITNQLAEETTLHWHGLEVPGEVGGGPQGVIAPGATRTVSFTPTQRAATCWFHPHQHGTTGRQVAMGLAGLVLIEDEESGRLLLPKQWGIDDVPVIVQDKKFTAAGEIDYQLDVMSAAVGWFGDTLLTNGALYPEHAAPRGWLRLRLLNGCNARSLNFATSDKRPLYVVASDGGLLAEPVKVDELPVLMGERFEVLVDTSDGKPFDLVTLPVSQMGMAIAPFDKPQPVLRVQPLVIPASGKLLDTLATLPALPSLTGLTQRQLQLSMDPMLDRMGMQALMEKYGDQAMAGMDHGMMGHGGMGDMSNMHHGDMSDMSNMNHGAGRDHDMSSGKGFDFHNANRINGKAFDMNVPMFAAARGQYERWVISGKGDMMLHPFHIHGTQFRILSENGKPPAAHRSGWKDTVRVEGDVSEVLVKFDHPAPKEFAYMAHCHLLEHEDTGMMLGFTV train_WT_idx001125 train +nadph COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O MQRRDFLKLTAAVSVASALPLWSRAVFAASRPALPIPTLLTADARNRIALTIQAGKTQFGALHATTWGYNGSLLGPALQLTQGKTITVDITNQLAEETTLHWHGLEVPGEVGGGPQGVIAPGATRTVSFTPTQRAATCWFHPHQHGTTGRQVAMGLAGLVLIEDEESGRLLLPKQWGIDDVPVIVQDKKFTAAGEIDYQLDVMSAAVGWFGDTLLTNGALYPEHAAPRGWLRLRLLNGCNARSLNFATSDKRPLYVVASDGGLLAEPVKVDELPVLMGERFEVLVDTSDGKPFDLVTLPVSQMGMAIAPFDKPQPVLRVQPLVIPASGKLLDTLATLPALPSLTGLTQRQLQLSMDPMLDRMGMQALMEKYGDQAMAGMDHGMMGHGGMGDMSNMHHGDMSDMSNMNHGAGRDHDMSSGKGFDFHNANRINGKAFDMNVPMFAAARGQYERWVISGKGDMMLHPFHIHGTQFRILSENGKPPAAHRSGWKDTVRVEGDVSEVLVKFDHPAPKEFAYMAHCHLLEHEDTGMMLGFTV train_WT_idx001126 train +nadph COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O MDRRKFIKTSLFSALGFSVGGLSLLSCGGGGTTGSSSGQGSGTLSKQSLNIPGYFLFPDGQRVSITAKWTTLEVIPGKSTDMLVYEIDNEYNPVIFLRKGQTFSADFVNNSGEDSIIHWHGFRAPWKSDGHPYYAVKDGETYSYPDFTIIDRSGTYFYHPHPHGRTGYQVYYGLAGMIIIEDEDEDNLKQALDLEYGVIDIPLIIQDKTFDSSGQLVYNPMGHMGFWGDTILVNLTPNPYMDVERKIYRFRILNGSNARPYRLALLRGNQRMRFWVIGVEGGLLDTPKEVNEILVAPGERIDILVDFRDASVNDVIKLYNFPHNLIGMGMIGMRMGMGMERGMGMGNGMNMDMGMADNSEFEVMEFRVTKDSAYDKSIPQRLSEVTPINTDGAQVQRITLGMRRMVFTINGETWEDGYANPQDINNPKVLFEQNNGDVVIIEYVNNTGMYHPMHIHGFQFQVLERSLGPLRATDLGWKDTVIVAPMETVRIAVDMSHPYNEHQIYLLHCHILEHHDEGMMVNYRVNA train_WT_idx001127 train +nadph CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MYNKVFTILIIIFSIIIIASNDTFAESKNDMMNMKEDKKNTMDMTNMKHHDERKKLNSSQGKNEIIFPEVAESKKDNNGYKNYTLKAQKGKTEFYKNNFSNTLGYNGNLLGPTLKLKKGDKVKIKLINNLDENTTFHWHGLEVNGKVDGGPSQVIKPGKEKTIKFEVNQDSATLWYHPHPSPNTAKQVYNGLSGLLYIEDSKKNNYPSNYGKNDLPIIIQDKTFVSKKLNYSKTKDEDGTQGDTVLVNGIVNPKLTAKEEKIRLRLLNGSNARDLNLKLSNNQSFEYIASDGGQLKNAKKLKEINLAPSERKEIVIDLSKMKGEKVSLVDNDKTVILPISNKEKSSNKSNTPKVSKKIKLEGMNDNVTINGNKFDPNRIDFTQKLNQKEVWEIENVKDKMGGMKHPFHIHGTQFKVLSVDGEKPPKDMRGKKDVISLEPGQKAKIEVVFKNTGTYMFHCHILEHEDNGMMGQIKVTN train_WT_idx001128 train +nadph CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MFPGARILATLTLALHLLHGTHAAIGPIADMYIVNEDVSPDGFARSAVVARSVLATDPTPASVSVPGVLVQGNKGDNFQLNVRNQLSDSTMLKTTSIRWHGFFQSGSTWADGPAFVNQCPIAPGNSFLYDFNVPDQAGTFWYHSHLSTQYCDGLRGPFVVYDPSDPHLSLYDVDNADTVITLEDWYHVAAPQGAVLPTPDSTLINGKGRFAGGPTSPLAIINVESNKRYRFRLISMSCDPNFTFSIDGHSLQVIEADAVNIVPIVVDSIQIFAGQRYSFVLNANQAVDNYWIRANPNLGSTGFEGGINSAILRYAGATENDPATTSSTSTPLLETNLVPLENPGAPGPAVPGGADININLAMGFDFTNFEMTINGSPFKAPTAPVLLQILSGATPAASLLPSGSIYALEANKVVEISIPALAVGGPHPFHLHGHTFDVIRSAGSTTYNFDTPVRRDVVNTGIDANDNVTIRFVTDNPGPWFLHCGLAVVFAEDVASIKAPPAAWDDLCPIYDALSDSDRGGIA train_WT_idx001129 train +nadph CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MNLEKFVDELPIPEVAEPVKKNPRQTYYEIAMEEVFLKVHRDLPPTKLWTYNGSLPGPTIKANRNEKVKVKWMNKLPLKHFLPVDHTIHAGHHDEPEVKTVVHLHGGVTPASSDGYPEAWFSRDFEATGPFFEREVYEYPNHQQACTLWYHDHAMALTRLNVYAGLAGFYLISDAFEKSLELPKDEYDIPLMIMDRTFQEDGALFYPSRPNNTPEDSDLPDPSIVPFFCGETILVNGKVWPYLEVEPRKYRFRILNASNTRTYELHLDNDATILQIGSDGGFLPRPVHHQSFSIAPAERFDVIIDFSAYENQTIVLKNTAGCGQEVNPETDANIMQFKVTRPLKGRAAKTLRPIFKPLPPLRPSRADNERTLTLTGTQDKYGRPILLLDNQFWNDPVTENPRLGSVEVWNIVNPTRGTHPIHLHLVQFRVIDRRPFDTDIYQSTGEIVYTGPNEAPPLHEQGYKDTIQAHAGEVIRIIARFVPYSGRYVWHCHILEHEDYDMMRPMDII train_WT_idx001130 train +nadph COc1ccccc1O MDRRTFSRRMLVGGAAAAATGVTSLSLGAVEASSAEKPPRTAPAGGVVRRLKMYAEKLPDGQLGYGFEKGKASIPGPLIELNEGDTVHIDFENLTDVDASLHVHGVDYDIANDGTRMNKSHVEPGGTRTYTWRTHAPGRRKDGTWEPGSAGYWHYHDHVVGTDHGTGGIRKGLYGPVVVRRKGDILPDQTCTVVFNDMMINNKTAHNSVNFEATVGDRLEFVMITHGEYYHTFHIHGHRWADNRTGLLTGPDDPSRVIDNKICGPADSFGLQIIAGERVGAGAWMYHCHVQSHSDMGMAGLLLIKKPDGTIPGYEPHHSTAGAEEEKTENGAGEKAAGAGGHQH train_WT_idx001131 train +nadph [Cu+2] MLRRDFLKYSVALGVASALPLWSRAAFAAERPALPIPDLLTADASNRMQLIVKAGQSTFAGKNATTWGYNGNLLGPAVQLHKGKSVTVDIHNQLAEDTTLHWHGLEIPGIVDGGPQGIIPAGGTRTVTFTPEQRAATCWIHPHKHGKTGRQVAMGLAGLVLIEDDEIRKLRLPKQWGIDDVPVIIQDKRFSADGQIDYQLDIMTAAVGWFGDTLLTNGAIYPQHSAPKGWLRLRLLNGCNARSLNIAASDNRPLYVIASDGGLLAEPVKVTELPLLMGERFEVLVDISDGKAFDLVTLPVSQMGMAIAPFDKPHPVMRIQPLRITASGTLPDTLTTMPALPSLEGLTVRNLKLSMDPRLDMMGMQMLMKKYGAQAMSGMDHDSMNAHMQGGNMGHGEMDHGNMDHSGMNHGAMGNMNHGGKFDFHNANFINGQVFDMNKPMFAAQKGRHERWVISGVGDMMLHPFHIHGTQFRILSENGKAPAAHRTGWKDTVRVEGGISEVLVKFDHDAPKEHAYMAHCHLLEHEDTGMMLGFTV train_WT_idx001132 train +nadph Nc1c(N=Nc2ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc2)c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3)c([O-])c12.[Na+].[Na+].[Na+].[Na+] MNLEKFVDELPIPEVAEPVKKNPRQTYYEIAMEEVFLKVHSDLPPTKLWTYNGGLPGPTIKANRNEKVKVKWMNKLPLKHFLPVDHTIHAGHHDEPEVKTVVHLHGGVTPASSDGYPEAWFSRDFEATGPFFEREVYEYPNHQQACTLWYHDHAMALTRLNVYAGLAGFYLISDAFEKSLELPKDEYDIPLMIMDRTFQEDGALFYPSRPNNTPEDSDLPDPSIVPFFCGETILVNGKVWPYLEVEPRKYRFRILNASNTRTYELHLDNDATILQIGSDGGFLPRPVHHQSFSIAPAERFDVIIDFSAYENQTIVLKNKAGCGQEVNPETDANIMQFKVTRPLKGRAAKTLRPIFKPLPPLRPSRADNERTLTLTGTQDKYGRPILLLDNQFWNDPVTENPRLGSVEVWNIVNPTRGTHPIHLHLVQFRVIDRRPFDTDIYQSTGEIVYTGPNEAPPLHEQGYKDTIQAHAGEVIRIIARFVPYSGRYVWHCHILEHEDYDMMRPMDIIQ train_WT_idx001133 train +nadph COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O MIELEKLDFAKSVEGVEAFSTTRGQVDGRNAYSGVNLCDYVGDDALRVLDARLTLAMQLGVDLDDLVMPRQTHSCRVAVIDERFRALDIDEQEAALEGVDALVTRLQGIVIGVNTADCVPIVLVDSQAGIVAVSHAGWRGTVGRIAKAVVEEMCRQGATVDRIQAAMGPSICQDCFEVGDEVVEAFKKAHFNLNDIVVRNPATGKAHIDLRAANRAVLVAAGVPAANIVESQHCSRCEHTSFFSARRLGINSGRTFTGIYRK train_WT_idx001134 train +nadph COc1cccc(OC)c1O MIELEKLDFAKSVEGVEAFSTTRGQVDGRNAYSGVNLCDYVGDDALRVLDARLTLAMQLGVDLDDLVMPRQTHSCRVAVIDERFRALDIDEQEAALEGVDALVTRLQGIVIGVNTADCVPIVLVDSQAGIVAVSHAGWRGTVGRIAKAVVEEMCRQGATVDRIQAAMGPSICQDCFEVGDEVVEAFKKAHFNLNDIVVRNPATGKAHIDLRAANRAVLVAAGVPAANIVESQHCSRCEHTSFFSARRLGINSGRTFTGIYRK train_WT_idx001135 train +nadph COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O MISITKDKRMLGYESLSSYSNISHFVTTRQGGCSEGNYASFNCTPYSGDEAEKVRRNQTLLMEGMSQIPEELVIPVQTHETNYLLIGDAYLSASSQQRQEMLHGVDALITREPGYCLCISTADCVPVLVYDKKHGAIAAIHAGWRGTVAYIVRDTLLRMEKEFGTSGEDVVACIGPSISLASFEVGEEVYEAFQKNGFDMPRISIRKEETGKHHIDLWEANRMQILAFGVPSGQVELARICTYIHHDEFFSARRLGIKSGRILSGIMIHK train_WT_idx001136 train +nadph [Cu+2] MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGLTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVFHYPNQQRGAILWYHDRAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTTNEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDPHK train_WT_idx001137 train +nadph COc1cccc(OC)c1O MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGLTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVFHYPNQQRGAILWYHDHAHTLTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTTNEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDPHK train_WT_idx001138 train +nadph COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVRPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTEAPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDPHK train_WT_idx001139 train +nadph [Cu+2] MRKSPGVTFSVLNLDLWIAHCSSDDHSEMRAGNNDKVIQTAQVFEPGKGVKGLEVTEDHWKLQCNVMVEVWTYNGRNDGPEIEVRRGDRVIILNKNDLNHPKTLHVHGEPVPNDMDGLPGNTQEAIDPGNNETYEEANNLPGTYWYHSHQDPNTWIDRGLYGHDIVEPWDKEDYDTDFNPVGDERNHMNRGIQDDLSEMDHGDMRHTGNDGMEHASMDNEMYDPFLINGKWPDGLEAIRVRRGEDVELREVNAGPETQHNHILAHELKVSNPDGQPLNTPDFVRDTAQPIAPHERYDYEGLNDRPGRWVYRDSNEPRQYDIPAILDEVGSKLPREDDPLTDNLSREEDNTTYGRDKDPSTLNATDEYEMTLSPEEDNGVETINGKLFPNDELNEVDDRDKLKANFINHGDFDHPMHLHGPFFRVPSDDGKNIPGSPWKKDTLNIDPGESYEWLFDRTNPGIWMFHCHDIHHASNTMVDETDYDEFDILHNPRPEIPNMPD train_WT_idx001140 train +nadph Oc1ccccc1O MRKSPGVTFSVLNLDLWIAHCSSDDHSEMRAGNNDKVIQTAQVFEPGKGVKGLEVTEDHWKLQCNVMVEVWTYNGRNDGPEIEVRRGDRVIILNKNDLNHPKTLHVHGEPVPNDMDGLPGNTQEAIDPGNNETYEEANNLPGTYWYHSHQDPNTWIDRGLYGHDIVEPWDKEDYDTDFNPVGDERNHMNRGIQDDLSEMDHGDMRHTGNDGMEHASMDNEMYDPFLINGKWPDGLEAIRVRRGEDVELREVNAGPETQHNHILAHELKVSNPDGQPLNTPDFVRDTAQPIAPHERYDYEGLNDRPGRWVYRDSNEPRQYDIPAILDEVGSKLPREDDPLTDNLSREEDNTTYGRDKDPSTLNATDEYEMTLSPEEDNGVETINGKLFPNDELNEVDDRDKLKANFINHGDFDHPMHLHGPFFRVPSDDGKNIPGSPWKKDTLNIDPGESYEWLFDRTNPGIWMFHCHDIHHASNTMVDETDYDEFDILHNPRPEIPNMPD train_WT_idx001141 train +nadph CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MRKSPGVTFSVLNLDLWIAHCSSDDHSEMRAGNNDKVIQTAQVFEPGKGVKGLEVTEDHWKLQCNVMVEVWTYNGRNDGPEIEVRRGDRVIILNKNDLNHPKTLHVHGEPVPNDMDGLPGNTQEAIDPGNNETYEEANNLPGTYWYHSHQDPNTWIDRGLYGHDIVEPWDKEDYDTDFNPVGDERNHMNRGIQDDLSEMDHGDMRHTGNDGMEHASMDNEMYDPFLINGKWPDGLEAIRVRRGEDVELREVNAGPETQHNHILAHELKVSNPDGQPLNTPDFVRDTAQPIAPHERYDYEGLNDRPGRWVYRDSNEPRQYDIPAILDEVGSKLPREDDPLTDNLSREEDNTTYGRDKDPSTLNATDEYEMTLSPEEDNGVETINGKLFPNDELNEVDDRDKLKANFINHGDFDHPMHLHGPFFRVPSDDGKNIPGSPWKKDTLNIDPGESYEWLFDRTNPGIWMFHCHDIHHASNTMVDETDYDEFDILHNPRPEIPNMPD train_WT_idx001142 train +dihydroxyacetone COc1cccc(OC)c1O MRKSPGVTFSVLNLDLWIAHCSSDDHSEMRAGNNDKVIQTAQVFEPGKGVKGLEVTEDHWKLQCNVMVEVWTYNGRNDGPEIEVRRGDRVIILNKNDLNHPKTLHVHGEPVPNDMDGLPGNTQEAIDPGNNETYEEANNLPGTYWYHSHQDPNTWIDRGLYGHDIVEPWDKEDYDTDFNPVGDERNHMNRGIQDDLSEMDHGDMRHTGNDGMEHASMDNEMYDPFLINGKWPDGLEAIRVRRGEDVELREVNAGPETQHNHILAHELKVSNPDGQPLNTPDFVRDTAQPIAPHERYDYEGLNDRPGRWVYRDSNEPRQYDIPAILDEVGSKLPREDDPLTDNLSREEDNTTYGRDKDPSTLNATDEYEMTLSPEEDNGVETINGKLFPNDELNEVDDRDKLKANFINHGDFDHPMHLHGPFFRVPSDDGKNIPGSPWKKDTLNIDPGESYEWLFDRTNPGIWMFHCHDIHHASNTMVDETDYDEFDILHNPRPEIPNMPD train_WT_idx001143 train +d-lactaldehyde [Cu+2] MKLNRRDFVRLAAMSVFAQPVLAALPSVEEARRFRLELRPEQRNWIPQSEMPVDLWGLSDSQLTLRQGEPVEIEVVNQLPEPTTLHWHGLRIENAMDGVSGLTQEPIPPGGTFTYRFTPEDAGTFWAHSHHKTYEQLARGLYLPVVVEEKIASDTDQDILMVIDDWRVNNEGQLDSESLGSLHEWAHGGRLGNFLTINKEVQPSFTVKAGSRVRLRLLNTANARIFAVDLPEVPAWILAKDGQPLANLMQVTETVVMAPAERYDLILDIPRDAEGQLSVTMPTDRAPIEMAYLQVEGLHESERVQSPDPLPANPIEEISPDQIPDHKLVLDMTGGAMGSMTQAVYNGQQMSMQELIQHRQIWAFNGVANRPLDPLLEARSGELVEIEIINNTGWAHGMHLHGHHFKADLARYNPDLWHDTLLMDSGESSRIRFIAGKPGSWLLHCHMIEHQAAGMVSWIKVIG train_WT_idx001144 train +glyceraldehyde 3-phosphate NCCc1ccc(O)c(O)c1 MKLNRRDFVRLAAMSVFAQPVLAALPSVEEARRFRLELRPEQRNWIPQSEMPVDLWGLSDSQLTLRQGEPVEIEVVNQLPEPTTLHWHGLRIENAMDGVSGLTQEPIPPGGTFTYRFTPEDAGTFWAHSHHKTYEQLARGLYLPVVVEEKIASDTDQDILMVIDDWRVNNEGQLDSESLGSLHEWAHGGRLGNFLTINKEVQPSFTVKAGSRVRLRLLNTANARIFAVDLPEVPAWILAKDGQPLANLMQVTETVVMAPAERYDLILDIPRDAEGQLSVTMPTDRAPIEMAYLQVEGLHESERVQSPDPLPANPIEEISPDQIPDHKLVLDMTGGAMGSMTQAVYNGQQMSMQELIQHRQIWAFNGVANRPLDPLLEARSGELVEIEIINNTGWAHGMHLHGHHFKADLARYNPDLWHDTLLMDSGESSRIRFIAGKPGSWLLHCHMIEHQAAGMVSWIKVIG train_WT_idx001145 train +p-nitrobenzaldehyde COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O MNRRDFLVTTSAATLFPRIALASAPVELVAQPVNAQILPEGEPATPMLGFNGGTPGPVLRARQGEVFDIRFQNQIGEGSAVHWHGLRIDNAMDGVPGMTQDVVEAGGEFEYSFRAPDAGTFWYHSHNRSWEQVAKGLYGPLIVEEPTPPDVDHDLIIMIDDWRITENGVLADGFENMRDQAHQGRLGNFARALVEPVTPVRRGDRVRLRLINVATDRIFPVELEGVEGKVVALDGMPIVDPQEFSGLILAPAQRADIIADVITDAPIGFVFPTRDGPYLLGEIPVKGANTTRQPSEIPALPPNEVTSPDMGSAVSLTLTMEGGAMSRRMMQGMMGGDIWAFNGQSGLTDTPLHSFERGQTARIRLVNDTRFPHGIHLHGHHFFEVGADGNLGALRDTTLVDAGETRDIVCVFDNPGNWLLHCHMLGHQAAGMKTWVEVA train_WT_idx001146 train +p-nitrobenzaldehyde CC1=CC(=O)c2ccccc2C1=O MAGKKVLIVYAHQEPKSFNGSLKNVAVDELSRQGCTVTVSDLYAMNLEPRATDKDITGTLSNPEVFNYGVETHEAYKQRSLASDITDEQKKVREADLVIFQFPLYWFSVPAILKGWMDRVLCQGFAFDIPGFYDSGLLQGKLALLSVTTGGTAEMYTKTGVNGDSRYFLWPLQHGTLHFCGFKVLAPQISFAPEIASEEERKGMVAAWSQRLQTIWKEEPIPCTAHWHFGQ train_WT_idx001147 train +p-nitrobenzaldehyde N=C(O)c1cc(N2CC2)c([N+](=O)[O-])cc1[N+](=O)[O-] MAGKKVLIVYAHQEPKSFNGSLKNVAVDELSRQGCTVTVSDLYAMNLEPRATDKDITGTLSNPEVFNYGVETHEAYKQRSLASDITDEQKKVREADLVIFQFPLYWFSVPAILKGWMDRVLCQGFAFDIPGFYDSGLLQGKLALLSVTTGGTAEMYTKTGVNGDSRYFLWPLQHGTLHFCGFKVLAPQISFAPEIASEEERKGMVAAWSQRLQTIWKEEPIPCTAHWHFGQ train_WT_idx001149 train +p-nitrobenzaldehyde N=C(O)C1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C=CC1 MAGKKVLIVYAHQEPKSFNGSLKNVAVDELSRQGCTVTVSDLYAMNLEPRATDKDITGTLSNPEVFNYGVETHEAYKQRSLASDITDEQKKVREADLVIFQFPLYWFSVPAILKGWMDRVLCQGFAFDIPGFYDSGLLQGKLALLSVTTGGTAEMYTKTGVNGDSRYFLWPLQHGTLHFCGFKVLAPQISFAPEIASEEERKGMVAAWSQRLQTIWKEEPIPCTAHWHFGQ train_WT_idx001150 train +p-nitrobenzaldehyde OO MKVIVLGSSHGGYEAVEELLNLHPDAEIQWYEKGDFISFLSCGMQLYLEGKVKDVNSVRYMTGEKMESRGVNVFSNTEITAIQPKEHQVTVKDLVSGEERVENYDKLIISPGAVPFELDIPGKDLDNIYLMRGRQWAIKLKQKTVDPEVNNVVVIGSGYIGIEAAEAFAKAGKKVTVIDILDRPLGVYLDKEFTDVLTEEMEANNITIATGETVERYEGDGRVQKIVTDKNAYDADLVVVAVGVRPNTAWLKGTLELHPNGLIKTDEYMRTSEPDVFAVGDATLIKYNPADTEVNIALATNARKQGRFAVKNLEEPVKPFPGVQGSSGLAVFDYKFASTGINEVMAQKLGKETKAVTVVEDYLMDFNPDKQKAWFKLVYDPETTQILGAQLMSKADLTANINAISLAIQAKMTIEDLAYADFFFQPAFDKPWNIINTAALEAVKQER train_WT_idx001151 train +p-nitrobenzaldehyde N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MKVIVLGSSHGGYEAVEELLNLHPDAEIQWYEKGDFISFLSCGMQLYLEGKVKDVNSVRYMTGEKMESRGVNVFSNTEITAIQPKEHQVTVKDLVSGEERVENYDKLIISPGAVPFELDIPGKDLDNIYLMRGRQWAIKLKQKTVDPEVNNVVVIGSGYIGIEAAEAFAKAGKKVTVIDILDRPLGVYLDKEFTDVLTEEMEANNITIATGETVERYEGDGRVQKIVTDKNAYDADLVVVAVGVRPNTAWLKGTLELHPNGLIKTDEYMRTSEPDVFAVGDATLIKYNPADTEVNIALATNARKQGRFAVKNLEEPVKPFPGVQGSSGLAVFDYKFASTGINEVMAQKLGKETKAVTVVEDYLMDFNPDKQKAWFKLVYDPETTQILGAQLMSKADLTANINAISLAIQAKMTIEDLAYADFFFQPAFDKPWNIINTAALEAVKQER train_WT_idx001152 train +p-nitrobenzaldehyde CC1=CC(=O)c2c(O)cccc2C1=O MKVIVLGSSHGGYEAVEELLNLHPDAEIQWYEKGDFISFLSCGMQLYLEGKVKDVNSVRYMTGEKMESRGVNVFSNTEITAIQPKEHQVTVKDLVSGEERVENYDKLIISPGAVPFELDIPGKDLDNIYLMRGRQWAIKLKQKTVDPEVNNVVVIGSGYIGIEAAEAFAKAGKKVTVIDILDRPLGVYLDKEFTDVLTEEMEANNITIATGETVERYEGDGRVQKIVTDKNAYDADLVVVAVGVRPNTAWLKGTLELHPNGLIKTDEYMRTSEPDVFAVGDATLIKYNPADTEVNIALATNARKQGRFAVKNLEEPVKPFPGVQGSSGLAVFDYKFASTGINEVMAQKLGKETKAVTVVEDYLMDFNPDKQKAWFKLVYDPETTQILGAQLMSKADLTANINAISLAIQAKMTIEDLAYADFFFQPAFDKPWNIINTAALEAVKQER train_WT_idx001153 train +p-nitrobenzaldehyde O=C1C=CC(=O)c2ccccc21 MKVIVLGSSHGGYEAVEELLNLHPDAEIQWYEKGDFISFLSCGMQLYLEGKVKDVNSVRYMTGEKMESRGVNVFSNTEITAIQPKEHQVTVKDLVSGEERVENYDKLIISPGAVPFELDIPGKDLDNIYLMRGRQWAIKLKQKTVDPEVNNVVVIGSGYIGIEAAEAFAKAGKKVTVIDILDRPLGVYLDKEFTDVLTEEMEANNITIATGETVERYEGDGRVQKIVTDKNAYDADLVVVAVGVRPNTAWLKGTLELHPNGLIKTDEYMRTSEPDVFAVGDATLIKYNPADTEVNIALATNARKQGRFAVKNLEEPVKPFPGVQGSSGLAVFDYKFASTGINEVMAQKLGKETKAVTVVEDYLMDFNPDKQKAWFKLVYDPETTQILGAQLMSKADLTANINAISLAIQAKMTIEDLAYADFFFQPAFDKPWNIINTAALEAVKQER train_WT_idx001154 train +p-nitrobenzaldehyde CC1=CC(=O)C(C)=CC1=O MKVIVLGSSHGGYEAVEELLNLHPDAEIQWYEKGDFISFLSCGMQLYLEGKVKDVNSVRYMTGEKMESRGVNVFSNTEITAIQPKEHQVTVKDLVSGEERVENYDKLIISPGAVPFELDIPGKDLDNIYLMRGRQWAIKLKQKTVDPEVNNVVVIGSGYIGIEAAEAFAKAGKKVTVIDILDRPLGVYLDKEFTDVLTEEMEANNITIATGETVERYEGDGRVQKIVTDKNAYDADLVVVAVGVRPNTAWLKGTLELHPNGLIKTDEYMRTSEPDVFAVGDATLIKYNPADTEVNIALATNARKQGRFAVKNLEEPVKPFPGVQGSSGLAVFDYKFASTGINEVMAQKLGKETKAVTVVEDYLMDFNPDKQKAWFKLVYDPETTQILGAQLMSKADLTANINAISLAIQAKMTIEDLAYADFFFQPAFDKPWNIINTAALEAVKQER train_WT_idx001155 train +p-nitrobenzaldehyde O=C1C(Cl)=C(Cl)C(=O)c2ccccc21 MKVIVLGSSHGGYEAVEELLNLHPDAEIQWYEKGDFISFLSCGMQLYLEGKVKDVNSVRYMTGEKMESRGVNVFSNTEITAIQPKEHQVTVKDLVSGEERVENYDKLIISPGAVPFELDIPGKDLDNIYLMRGRQWAIKLKQKTVDPEVNNVVVIGSGYIGIEAAEAFAKAGKKVTVIDILDRPLGVYLDKEFTDVLTEEMEANNITIATGETVERYEGDGRVQKIVTDKNAYDADLVVVAVGVRPNTAWLKGTLELHPNGLIKTDEYMRTSEPDVFAVGDATLIKYNPADTEVNIALATNARKQGRFAVKNLEEPVKPFPGVQGSSGLAVFDYKFASTGINEVMAQKLGKETKAVTVVEDYLMDFNPDKQKAWFKLVYDPETTQILGAQLMSKADLTANINAISLAIQAKMTIEDLAYADFFFQPAFDKPWNIINTAALEAVKQER train_WT_idx001156 train +p-nitrobenzaldehyde [C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+3] MKVIVLGSSHGGYEAVEELLNLHPDAEIQWYEKGDFISFLSCGMQLYLEGKVKDVNSVRYMTGEKMESRGVNVFSNTEITAIQPKEHQVTVKDLVSGEERVENYDKLIISPGAVPFELDIPGKDLDNIYLMRGRQWAIKLKQKTVDPEVNNVVVIGSGYIGIEAAEAFAKAGKKVTVIDILDRPLGVYLDKEFTDVLTEEMEANNITIATGETVERYEGDGRVQKIVTDKNAYDADLVVVAVGVRPNTAWLKGTLELHPNGLIKTDEYMRTSEPDVFAVGDATLIKYNPADTEVNIALATNARKQGRFAVKNLEEPVKPFPGVQGSSGLAVFDYKFASTGINEVMAQKLGKETKAVTVVEDYLMDFNPDKQKAWFKLVYDPETTQILGAQLMSKADLTANINAISLAIQAKMTIEDLAYADFFFQPAFDKPWNIINTAALEAVKQER train_WT_idx001157 train +succinate semialdehyde O=C1C=C(O)c2ccccc2C1=O MKVIVLGSSHGGYEAVEELLNLHPDAEIQWYEKGDFISFLSCGMQLYLEGKVKDVNSVRYMTGEKMESRGVNVFSNTEITAIQPKEHQVTVKDLVSGEERVENYDKLIISPGAVPFELDIPGKDLDNIYLMRGRQWAIKLKQKTVDPEVNNVVVIGSGYIGIEAAEAFAKAGKKVTVIDILDRPLGVYLDKEFTDVLTEEMEANNITIATGETVERYEGDGRVQKIVTDKNAYDADLVVVAVGVRPNTAWLKGTLELHPNGLIKTDEYMRTSEPDVFAVGDATLIKYNPADTEVNIALATNARKQGRFAVKNLEEPVKPFPGVQGSSGLAVFDYKFASTGINEVMAQKLGKETKAVTVVEDYLMDFNPDKQKAWFKLVYDPETTQILGAQLMSKADLTANINAISLAIQAKMTIEDLAYADFFFQPAFDKPWNIINTAALEAVKQER train_WT_idx001158 train +2-carboxybenzaldehyde [Br-] MGSVTPIPLPKIDEPEEYNTNYILFWNHVGLELNRVTHTVGGPLTGPPLSARALGMLHLAIHDAYFSICPPTDFTTFLSPDTENAAYRLPSPNGANDARQAVAGAALKMLSSLYMKPVEQPNPNPGANISDNAYAQLGLVLDRSVLEAPGGVDRESASFMFGEDVADVFFALLNDPRGASQEGYHPTPGRYKFDDEPTHPVVLIPVDPNNPNGPKMPFRQYHAPFYGKTTKRFATQSEHFLADPPGLRSNADETAEYDDAVRVAIAMGGAQALNSTKRSPWQTAQGLYWAYDGSNLIGTPPRFYNQIVRRIAVTYKKEEDLANSEVNNADFARLFALVDVACTDAGIFSWKEKWEFEFWRPLSGVRDDGRPDHGDPFWLTLGAPATNTNDIPFKPPFPAYPSGHATFGGAVFQMVRRYYNGRVGTWKDDEPDNIAIDMMISEELNGVNRDLRQPYDPTAPIEDQPGIVRTRIVRHFDSAWELMFENAISRIFLGVHWRFDAAAARDILIPTTTKDVYAVDNNGATVFQNVEDIRYTTRGTREDPEGLFPIGGVPLGIEIADEIFNNGLKPTPPEIQPMPQETPVQKPVGQQPVKGMWEEEQAPVVKEAP train_WT_idx001159 train +nadph OO MGSVTPIPLPKIDEPEEYNTNYILFWNHVGLELNRVTHTVGGPLTGPPLSARALGMLHLAIHDAYFSICPPTDFTTFLSPDTENAAYRLPSPNGANDARQAVAGAALKMLSSLYMKPVEQPNPNPGANISDNAYAQLGLVLDRSVLEAPGGVDRESASFMFGEDVADVFFALLNDPRGASQEGYHPTPGRYKFDDEPTHPVVLIPVDPNNPNGPKMPFRQYHAPFYGKTTKRFATQSEHFLADPPGLRSNADETAEYDDAVRVAIAMGGAQALNSTKRSPWQTAQGLYWAYDGSNLIGTPPRFYNQIVRRIAVTYKKEEDLANSEVNNADFARLFALVDVACTDAGIFSWKEKWEFEFWRPLSGVRDDGRPDHGDPFWLTLGAPATNTNDIPFKPPFPAYPSGHATFGGAVFQMVRRYYNGRVGTWKDDEPDNIAIDMMISEELNGVNRDLRQPYDPTAPIEDQPGIVRTRIVRHFDSAWELMFENAISRIFLGVHWRFDAAAARDILIPTTTKDVYAVDNNGATVFQNVEDIRYTTRGTREDPEGLFPIGGVPLGIEIADEIFNNGLKPTPPEIQPMPQETPVQKPVGQQPVKGMWEEEQAPVVKEAP train_WT_idx001160 train +p-nitrobenzaldehyde [Mn+2] MAFKSLIAFVALAAAVRAAPTAVCPDGTRVSHAACCAFIPLAQDLQETIFQNECGEDAHEVIRLTFHDAIAISRSQGPKAGGGADGSMLLFPTVEPNFSANNGIDDSVNNLIPFMQKHNTISAADLVQFAGAVALSNCPGAPRLEFLAGRPNKTIAAVDGLIPEPQDSVTKILQRFEDAGGFTPFEVVSLLASHSVARADKVDQTIDAAPFDSTPFTFDTQVFLEVLLKGVGFPGSANNTGEVASPLPLGSGSDTGEMRLQSDFALAHDPRTACIWQGFVNEQAFMAASFRAAMSKLAVLGHNRNSLIDCSDVVPVPKPATGQPAMFPASTGPQDLELSCPSERFPTLTTQPGASQSLIAHCPDGSMSCPGVQFNGPA train_WT_idx001161 train +pyridine-2-aldehyde OO MAFAKLSAFVLALGATVALGESPTHRCLNKRVTCATGQTTANEACCALFPILDDIQTNLFDGAQCGEEVHESLRLTFHDAIAFSPALTNAGQFGGGGADGSMIIFSDTEPNFHANLGIDEIVEAQKPFIARHNISAADFIQFAGAIGVSNCAGAPRLNFFLGRPDATQIPPDGLVPEPFDDVTKILSRMGDAGFSTVEVVWLLASHTIAAADHVDPSIPGTPFDSTPSTFDSQFFLETMLQGTAFPGTPGNQGEVESPLAGEMRLQSDFLLARDSRSACEWQSMVNNMPKIQNRFTQVMKKLSLLGHNQADLIDCSDVIPVPKTLTKAATFPAGKSQADVEIVCNAAATPFPALASDPGPVTAVPPVPPS train_WT_idx001162 train +4-carboxybenzaldehyde COc1cccc(OC)c1O MAFAKLSAFVLALGATVALGESPTHRCLNKRVTCATGQTTANEACCALFPILDDIQTNLFDGAQCGEEVHESLRLTFHDAIAFSPALTNAGQFGGGGADGSMIIFSDTEPNFHANLGIDEIVEAQKPFIARHNISAADFIQFAGAIGVSNCAGAPRLNFFLGRPDATQIPPDGLVPEPFDDVTKILSRMGDAGFSTVEVVWLLASHTIAAADHVDPSIPGTPFDSTPSTFDSQFFLETMLQGTAFPGTPGNQGEVESPLAGEMRLQSDFLLARDSRSACEWQSMVNNMPKIQNRFTQVMKKLSLLGHNQADLIDCSDVIPVPKTLTKAATFPAGKSQADVEIVCNAAATPFPALASDPGPVTAVPPVPPS train_WT_idx001163 train +2-nitrobenzaldehyde Nc1c(N=Nc2ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc2)c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3)c([O-])c12.[Na+].[Na+].[Na+].[Na+] MPVDLSTTLSWKSATGEAATMLDELQPNILKAHVRDRLTVLFLGFGDAAEARTFLNGLSGLMKSARTHLQEVEAHKLTKAVGTPYLGVGLTAHGYATLGVTAPADPSFTAGAKAAVEKLADPAVTEWEGHYQQTIDAVLLLGDATAGPVRTLRRQVEALRPASVTVVGEESGLGLANANGDGIEHFGYVDGRSQPLFLTEDVDAERDTTDGVNDWDPSAPLEQVLVPDPAAPDPTVHFGSYFVFRKLEQNVRLFKEAERDLAHDLGLRGEDRERAGAMLVGRFEDGTPLTAQSAPGSHHPVGNDFSYDSDKLGQKCPFHAHIRKTNPRGSGGAEAPEEERKHLMARRGQTYGRRHDDPNADLPPRLRPAKDVGLLFMAFNSNLGNQFEFTQQIWANNPAFPFPPDGSQPGLDPVIGQGARAPQKYAPEWGHNNVAEATDPIPQAVTMKGGEYFFMPSLAFLRSL train_WT_idx001164 train +16-ketoestrone OO MSFKTLSALALALGAAVQFASAAVPLVQKRATCDDGRTTANAACCILFPILDDIQENLFDGAQCGEEVHESLRLTFHDAIGFSPTLGGGGADGSIIAFDTIETNFPANAGIDEIVSAQKPFVAKHNISAGDFIQFAGAVGVSNCPGGVRIPFFLGRPDAVAASPDHLVPEPFDSVDSILARMGDAGFSPVEVVWLLASHSIAAADKVDPSIPGTPFDSTPGVFDSQFFIETQLKGRLFPGTADNKGEAQSPLQGEIRLQSDHLLARDPQTACEWQSMVNNQPKIQNRFAATMSKMALLGQDKTKLIDCSDVIPTPPALVGAAHLPAGFSLSDVEQACAATPFPALTADPGPVTSVPPVPGS train_WT_idx001165 train +nadp+ Nc1c(N=Nc2ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc2)c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3)c([O-])c12.[Na+].[Na+].[Na+].[Na+] MSFKTLSALALALGAAVQFASAAVPLVQKRATCDDGRTTANAACCILFPILDDIQENLFDGAQCGEEVHESLRLTFHDAIGFSPTLGGGGADGSIIAFDTIETNFPANAGIDEIVSAQKPFVAKHNISAGDFIQFAGAVGVSNCPGGVRIPFFLGRPDAVAASPDHLVPEPFDSVDSILARMGDAGFSPVEVVWLLASHSIAAADKVDPSIPGTPFDSTPGVFDSQFFIETQLKGRLFPGTADNKGEAQSPLQGEIRLQSDHLLARDPQTACEWQSMVNNQPKIQNRFAATMSKMALLGQDKTKLIDCSDVIPTPPALVGAAHLPAGFSLSDVEQACAATPFPALTADPGPVTSVPPVPGS train_WT_idx001166 train +1-butanol Nc1c(S(=O)(=O)O)cc(Nc2ccc(S(=O)(=O)O)c(N=c3[nH]c(Cl)nc(=Nc4cccc(S(=O)(=O)O)c4)[nH]3)c2)c2c1C(=O)c1ccccc1C2=O MPVDLSTTLSWKSATGEAATMLDELQPNILKAHVRDRLTVLFLGFGDAAEARTFLNGLSGLMKSARTHLQEVEAHKLTKAVGTPYLGVGLTAHGYATLGVTAPADPSFTAGAKAAVEKLADPAVTEWEGHYQQTIDAVLLLGDATAGPVRTLRRQVEALRPASVTVVGEESGLGLANANGDGIEHFGYVDGRSQPLFLTEDVDAERDTTDGVNDWDPSAPLEQVLVPDPAAPDPTVHFGSYFVFRKLEQNVRLFKEAERDLAHDLGLRGEDRERAGAMLVGRFEDGTPLTAQSAPGSHHPVGNDFSYDSDKLGQKCPFHAHIRKTNPRGSGGAEAPEEERKHLMARRGQTYGRRHDDPNADLPPRLRPAKDVGLLFMAFNSNLGNQFEFTQQIWANNPAFPFPPDGSQPGLDPVIGQGARAPQKYAPEWGHNNVAEATDPIPQAVTMKGGEYFFMPSLAFLRSL train_WT_idx001167 train +3-methylbutanol CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(O)=NCCO)[C@@H]2C[C@H]1OO2 MNVVDLGRVGACVLKHAVTGEAVELRSLWQEKACVVAGLRRFGCMVCRWIAQDLSNLRSILDQHDVRLVGVGPEALGLQEFLDGGYFSGELYLDESKQIYKELGFKRYNSLSILPAALGKPVRDVASKAKAVGIQGNLSGDLLQSGGLLVVSKGGDKVLLHFIQKSPGDYVPQENILQALGISAEVCSSKPPQCDEEVCGR train_WT_idx001168 train +1-octanol CC(C)(C)OO MNVVDLGRVGACVLKHAVTGEAVELRSLWQEKACVVAGLRRFGCMVCRWIAQDLSNLRSILDQHDVRLVGVGPEALGLQEFLDGGYFSGELYLDESKQIYKELGFKRYNSLSILPAALGKPVRDVASKAKAVGIQGNLSGDLLQSGGLLVVSKGGDKVLLHFIQKSPGDYVPQENILQALGISAEVCSSKPPQCDEEVCGR train_WT_idx001169 train +1-hexanol CC(C)(OO)c1ccccc1 MNVVDLGRVGACVLKHAVTGEAVELRSLWQEKACVVAGLRRFGCMVCRWIAQDLSNLRSILDQHDVRLVGVGPEALGLQEFLDGGYFSGELYLDESKQIYKELGFKRYNSLSILPAALGKPVRDVASKAKAVGIQGNLSGDLLQSGGLLVVSKGGDKVLLHFIQKSPGDYVPQENILQALGISAEVCSSKPPQCDEEVCGR train_WT_idx001170 train +p-nitrobenzaldehyde N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSNEAKCPFHQAAGNGTSNRDWWPNQLDLSILHRHSSLSDPMGKDFNYAQAFEKLDLAAVKRDLHALMTTSQDWWPADFGHYGGLFIRMAWHSAGTYRTADGRGGAGEGQQRFAPLNSWPDNANLDKARRLLWPIKQKYGRAISWADLLILTGNVALESMGFKTFGFAGGRADTWEPEDVYWGSEKIWLELSGGPNSRYSGDRQLENPLAAVQMGLIYVNPEGPDGNPDPVAAARDIRDTFARMAMNDEETVALIAGGHTFGKTHGAGPASNVGAEPEAAGIEAQGLGWKSAYRTGKGADAITSGLEVTWTTTPTQWSHNFFENLFGYEWELTKSPAGAHQWVAKGADAVIPDAFDPSKKHRPTMLTTDLSLRFDPAYEKISRRFHENPEQFADAFARAWFKLTHRDMGPRARYLGPEVPAEVLLWQDPIPAVDHPLIDAADAAELKAKVLASGLTVSQLVSTAWAAASTFRGSDKRGGANGARIRLAPQKDWEANQPEQLAAVLETLEAIRTAFNGAQRGGKQVSLADLIVLAGCAGVEQAAKNAGHAVTVPFAPGRADASQEQTDVESMAVLEPVADGFRNYLKGKYRVPAEVLLVDKAQLLTLSAPEMTVLLGGLRVLGANVGQSRHGVFTAREQALTNDFFVNLLDMGTEWKPTAADADVFEGRDRATGELKWTGTRVDLVFGSHSQLRALAEVYGSADAQEKFVRDFVAVWNKVMNLDRFDLA train_WT_idx001172 train +p-nitrobenzaldehyde OO MSNEAKCPFHQAAGNGTSNRDWWPNQLDLSILHRHSSLSDPMGKDFNYAQAFEKLDLAAVKRDLHALMTTSQDWWPADFGHYGGLFIRMAWHSAGTYRTADGRGGAGEGQQRFAPLNSWPDNANLDKARRLLWPIKQKYGRAISWADLLILTGNVALESMGFKTFGFAGGRADTWEPEDVYWGSEKIWLELSGGPNSRYSGDRQLENPLAAVQMGLIYVNPEGPDGNPDPVAAARDIRDTFARMAMNDEETVALIAGGHTFGKTHGAGPASNVGAEPEAAGIEAQGLGWKSAYRTGKGADAITSGLEVTWTTTPTQWSHNFFENLFGYEWELTKSPAGAHQWVAKGADAVIPDAFDPSKKHRPTMLTTDLSLRFDPAYEKISRRFHENPEQFADAFARAWFKLTHRDMGPRARYLGPEVPAEVLLWQDPIPAVDHPLIDAADAAELKAKVLASGLTVSQLVSTAWAAASTFRGSDKRGGANGARIRLAPQKDWEANQPEQLAAVLETLEAIRTAFNGAQRGGKQVSLADLIVLAGCAGVEQAAKNAGHAVTVPFAPGRADASQEQTDVESMAVLEPVADGFRNYLKGKYRVPAEVLLVDKAQLLTLSAPEMTVLLGGLRVLGANVGQSRHGVFTAREQALTNDFFVNLLDMGTEWKPTAADADVFEGRDRATGELKWTGTRVDLVFGSHSQLRALAEVYGSADAQEKFVRDFVAVWNKVMNLDRFDLA train_WT_idx001173 train +benzaldehyde OO MRHFWLLPAVAGIAGAQCPYLSGEMSFTQEQDNAGDTIEVTEQPIDNTLYVNDTGSYMTTDFGTPISDQTSLKAGPRGPTLLEDFIFRQKLQRFDHERVPERVVHARGAGAYGTFKSYADWSNVTAADFLSANDKETPMFCRFSTVVGFRGSVDTARDVHGHACRFYTDEGNYDIVGINFAPFFIQDAIQFPDLVHAIKPMPNNEIPQAATAHTSAWDFFSQQSTALHSALWLMSGNGIPRSFRHMNGYGVHSFRFVAANGTSKVVRTPWKSQQGVASLVWDEAQAAAGKNSDYHRQDLYNAMPNGHYPKYELQAQIMDEADMLRFGFDLLDPTKLVPEEVVPYTPLGMMELNANPTNYFAEVEQAGFQPGHVVPGIDFTDDPLLQGRLFSYLDTQLTRHGGPNFEQIPVNRPRKPVHNNNRDGFGQQQIPTNNWAYTPNSMSNGYPMQANQTQGHGFFTAPYRYASGHLVRQTSPTFNDHWSQPAMFWNSLIPAEQQMVVNAIVFENSKVNSPHVRKNVVNQLNMVNNNLAVRVARGLGLDEPSPNPTYYTSNKTSNVGTFGKPLLSIEGLQVGFLASNSHPESIKQGQAMAAQFSAAGVDLNIVTEAYADGVNTTYALSDAIDFDALIIADGVQSLFASPALANQMNSTATSTLYPPARPFQILVDSFRYGKPVAAVGSGSVALKNAGIDSSRSGVYTGSSETTEKIAKEVLEGLYTFRFVDRFALDE train_WT_idx001174 train +butanal OO MENKKLTAANGRPIADNQNSQTAGPRGPIMLQDPWLIEKLAHFDREVIPERRMHAKGSGAYGTFTVTHDITKYTRAAIFSQVGKQTECFVRFSTVAGERGAADAERDIRGFAMKFYTEEGNWDLVGNNTPVFFLRDPLKFPDLNHAVKRDPRNNMRSANNNWDFWTLLPEALHQVTITMSPRGIPASYRHMHGFGSHTYSFLNAENKRIWVKFHLKTMQGIKNLTDQEAEAIIAKDRESHQRDLYESIERGDFPKWKFQIQLMTEEEADNYRINPFDLTKVWPHKDFPLQDVGILELNRNPENYFAEVEQSAFNPMNIVEGIGFSPDKMLQGRLFSYGDAQRYRLGVNSEQIPVNKPRCPFHAFHRDGAMRVDGNYGSAKGYEPNSYGEWQDSPEKKEPPLKVHGDVFNYNEREYDDDYYSQPGDLFRLMPADEQQLLFENTARAMGDAELFIKQRHVRNCYKADPAYGTGVAQALGIDLEEALKE train_WT_idx001175 train +nadph OO MSQHNEKNPHQHQSPLHDSSEAKPGMDSLAPEDGSHRPAAEPTPPGAQPTAPGSLKAPDTRNEKLNSLEDVRKGSENYALTTNQGVRIADDQNSLRAGSRGPTLLEDFILREKITHFDHERIPERIVHARGSAAHGYFQPYKSLSDITKADFLSDPNKITPVFVRFSTVQGGAGSADTVRDIRGFATKFYTEEGIFDLVGNNTPIFFIQDAHKFPDFVHAVKPEPHWAIPQGQSAHDTFWDYVSLQPETLHNVMWAMSDRGIPRSYRTMEGFGIHTFRLINAEGKATFVRFHWKPLAGKASLVWDEAQKLTGRDPDFHRRELWEAIEAGDFPEYELGFQLIPEEDEFKFDFDLLDPTKLIPEELVPVQRVGKMVLNRNPDNFFAENEQAAFHPGHIVPGLDFTNDPLLQGRLFSYTDTQISRLGGPNFHEIPINRPTCPYHNFQRDGMHRMGIDTNPANYEPNSINDNWPRETPPGPKRGGFESYQERVEGNKVRERSPSFGEYYSHPRLFWLSQTPFEQRHIVDGFSFELSKVVRPYIRERVVDQLAHIDLTLAQAVAKNLGIELTDDQLNITPPPDVNGLKKDPSLSLYAIPDGDVKGRVVAILLNDEVRSADLLAILKALKAKGVHAKLLYSRMGEVTADDGTVLPIAATFAGAPSLTVDAVIVPCGNIADIADNGDANYYLMEAYKHLKPIALAGDARKFKATIKIADQGEEGIVEADSADGSFMDELLTLMAAHRVWSRIPKIDKIPA train_WT_idx001176 train +cinnamyl alcohol OO MTDRRNLTTNQGVPIGDNQNSMTAGLKGPTLLEDYVLIEKLAHFDRERVPERVVHARGAGAHGKFVTKKSMKKYTKAQFLQEEGTETEVFARFSTVIHGQHSPETLRDPRGFSVKFYTEEGNYDFVGNNLPVFFIRDAIKFPDVIHSLKPDPRTNIQDGNRYWDFFSLTPEATTMITYLFSDEGTPASYREIRGSSVHAFKWINEEGKTVYVKLRWVPKAGIVNLSTDQAAQIQAKEFNHASRDLYEAIENGDYPEWDLYVQVLDPKDLDNYDFNPLDATKDWFEDVFPYEHVGTMTLNRNPDNIFAETESVGFNPGVLVPGMLPSEDRVLQGRLFSYSDTQRHRVGPNYLQLPINSPKTPVDNNQRDGQMPFKQQTSSINYEPNSYDTEPKENPAYIEPEQEIRGDISGRLVAEKPNNFGHAKEVWKRYSDAERAALVKNIVDDWEGVREDIKIRNLRNFYQVEPEFAERVAAGTGINLAEHVIDLK train_WT_idx001178 train +1-butanol OO MNPSLNAFRPGRLLVAASLTASLLSLSVQAATLTRDNGAPVGDNQNSQTAGPNGSVLLQDVQLLQKLQRFDRERIPERVVHARGTGAHGEFVASADISDLSMAKVFRKGEKTPVFVRFSAVVHGNHSPETLRDPRGFATKFYTADGNWDLVGNNFPTFFIRDAIKFPDMVHAFKPDPRSNLDDDSRRFDFFSHVPEATRTLTLLYSNEGTPASYREMDGNSVHAYKLVNARGEVHYVKFHWKSLQGQKNLDPKQVAEVQGRDYSHMTNDLVSAIRKGDFPKWDLYIQVLKPEDLAKFDFDPLDATKIWPGIPERKIGQMVLNRNVDNFFQETEQVAMAPSNLVPGIEPSEDRLLQGRLFAYADTQMYRVGANGLGLPVNRPRSEVNTVNQDGALNAGHSTSGVNYQPSRLDPREEQASARYVRTPLSGTTQQAKIQREQNFKQTGELFRSYGKKDQADLIASLGGALAITDDESKYIMLSYFYKADSDYGTGLAKVAGADLQRVRQLAAKLQD train_WT_idx001179 train +butanal CC(O)=N[C@@H](Cc1c[nH]c2ccccc12)C(=N)O MGFSPLISCSAMGALILSCLLLQASNSNAQLRPDFYFRTCPSVFNIIGDIIVDELRTDPRIAASLLRLHFHDCFVRGCDASILLDNSTSFRTEKDAAPNANSARGFGVIDRMKTSLERACPRTVSCADVLTIASQISVLLSGGPWWPVPLGRRDSVEAFFDLANTALPSPFFTLAQLKKAFADVGLNRPSDLVALSGGHTFGRAQCQFVTPRLYNFNGTNRPDPTLDPTYLVQLRALCPQNGNGTVLVNFDVVTPNTFDRQYYTNLRNGKGLIQSDQELFSTPGADTIPLVNLYSSNTFAFFGAFVDAMIRMGNLRPLTGTQGEIRQNCRVVNSRIRGMENDDGVVSSI train_WT_idx001181 train +nad+ CC(O)=N[C@@H](Cc1c[nH]c2ccccc12)C(=N)O MHSSSSLIKLGFLLLLLNVSLSHAQLSPSFYDKTCPQVFDIATNTIKTALRSDPRIAASILRLHFHDCFVNGCDASILLDNTTSFRTEKDAFGNARSARGFDVIDTMKAAVEKACPKTVSCADLLAIAAQKSVVLAGGPSWKVPSGRRDSLRGFMDLANDNLPGPSSTLQVLKDKFRNVGLDRPSDLVALSGGHTFGKNQCQFIMDRLYNFSNSGKPDPTLDKSYLSTLRKQCPRNGNLSVLVDFDLRTPTIFDNKYYVNLKENKGLIQSDQELFSSPDASDTIPLVRAYADGQGKFFDAFVEAMIRMGNLSPSTGKQGEIRLNCRVVNSKPKIMDVVDTNDFASSI train_WT_idx001183 train +nad+ CC(O)=N[C@@H](Cc1c[nH]c2ccccc12)C(=N)O QLRPDFYSRTCPSVFNIIKNVIVDELQTDPRIAASILRLHFHDCFVRGCDASILLDTSKSFRTEKDAAPNVNSARGFNVIDRMKTALERACPRTVSCADILTIASQISVLLSGGPSWAVPLGRRDSVEAFFDLANTALPSPFFTLAQLKKAFADVGLNRPSDLVALSGGHTFGRARCLFVTARLYNFNGTNRPDPTLNPSYLADLRRLCPRNGNGTVLVNFDVMTPNTFDNQFYTNLRNGKGLIQSDQELFSTPGADTIPLVNLYSSNTLSFFGAFADAMIRMGNLRPLTGTQGEIRQNCRVVNSR train_WT_idx001184 train +nad+ CC(O)=N[C@@H](Cc1c[nH]c2ccccc12)C(=N)O MHFSSSSTLFTCITLIPLVCLILHASLSDAQLTPTFYDNSCPNVSNIVRDTIVNELRSDPRIAASILRLHFHDCFVNGCDASILLDNTTSFRTEKDAFGNANSARGFPVIDRMKAAVESACPRTVSCADLLTIAAQQSVTLAGGPSWRVPLGRRDSLQAFLDLANANLPAPFFTLPQLKDSFRNVGLNRSSDLVALSGGHTFGKNQCRFIMDRLYNFSNTGLPDPTLNTTYLQTLRGLCPLNGNLSALVDFDLRTPTIFDNKYYVNLEEQKGLIQSDQELFSSPNATDTIPLVRSFANSTQTFFNAFVEAMDRMGNITPLTGTQGQIRLNCRVVNSNSLLHDMVEVVDFVSSM train_WT_idx001185 train +nad+ CC(O)=N[C@@H](Cc1c[nH]c2ccccc12)C(=N)O QLNATFYSGTCPNASAIVRSTIQQAFQSDTRIGASLIRLHFHDCFVDGCDASILLDDSGSIQSEKNAGPNANSARGFNVVDNIKTALENTCPGVVSCSDILALASEASVSLTGGPSWTVLLGRRDSLTANLAGANSAIPSPFEGLSNITSKFSAVGLNTNDLVALSGAHTFGRARCGVFNNRLFNFSGTNGPDPTLNSTLLSSLQQLCPQNGSASTITNLDLSTPDAFDNNYFANLQSNNGLLQSDQELFSTLGSATIAVVTSFASNQTLFFQAFAQSMINMGNISPLTGSNGEIRLDCKKVDGS train_WT_idx001186 train +nad+ OO MHSSSSLIKLGFLLLLLNVSLSHAQLSPSFYDKTCPQVFDIATNTIKTALRSDPRIAASILRLHFHDCFVNGCDASILLDNTTSFRTEKDAFGNARSARGFDVIDTMKAAVEKACPKTVSCADLLAIAAQKSVVLAGGPSWKVPSGRRDSLRGFMDLANDNLPGPSSTLQVLKDKFRNVGLDRPSDLVALSGGHTFGKNQCQFIMDRLYNFSNSGKPDPTLDKSYLSTLRKQCPRNGNLSVLVDFDLRTPTIFDNKYYVNLKENKGLIQSDQELFSSPDASDTIPLVRAYADGQGKFFDAFVEAMIRMGNLSPSTGKQGEIRLNCRVVNSKPKIMDVVDTNDFASSI train_WT_idx001190 train +nad+ OO QLRPDFYSRTCPSVFNIIKNVIVDELQTDPRIAASILRLHFHDCFVRGCDASILLDTSKSFRTEKDAAPNVNSARGFNVIDRMKTALERACPRTVSCADILTIASQISVLLSGGPSWAVPLGRRDSVEAFFDLANTALPSPFFTLAQLKKAFADVGLNRPSDLVALSGGHTFGRARCLFVTARLYNFNGTNRPDPTLNPSYLADLRRLCPRNGNGTVLVNFDVMTPNTFDNQFYTNLRNGKGLIQSDQELFSTPGADTIPLVNLYSSNTLSFFGAFADAMIRMGNLRPLTGTQGEIRQNCRVVNSR train_WT_idx001191 train +nad+ OO MKTQTKVMGGHVLLTVFTLCMLCSAVRAQLSPDIYAKSCPNLLQIVRDQVKIALKAEIRMAASLIRLHFHDCFVNGCDASVLLDGTNSEKLAIPNVNSVRGFEVIDTIKAAVENACPGVVSCADILTLAARDSVYLSGGPQWRVALGRKDGLVANQSSANNLPSPFEPLDAIIAKFAAVGLNVTDVVALSGAHTFGQAKCDLFSNRLFNFTGAGTPDSTLETTLLSDLQTVCPIGGNGNKTAPLDRNSTDAFDNNYFKNLLEGKGLLSSDQILFSSDLAVNTTKRLVEAYSRSQYLFFRDFTCSMIRMGSLVNGASGEVRTNCRVIN train_WT_idx001194 train +imp O=N[O-] MHSPSSTSFTWILITLGCLAFYASLSDAQLTPTFYDTSCPNVSNIVRDIIINELRSDPRITASILRLHFHDCFVNGCDASILLDNTTSFLTEKDALGNANSARGFPTVDRIKAAVERACPRTVSCADVLTIAAQQSVNLAGGPSWRVPLGRRDSLQAFLDLANANLPAPFFTLPQLKDAFAKVGLDRPSDLVALSGGHTFGKNQCRFIMDRLYNFSNTGLPDPTLNTTYLQTLRQQCPLNGNQSVLVDFDLRTPTVFDNKYYVNLKEQKGLIQSDQELFSSPNATDTIPLVRSFADGTQKFFNAFVEAMNRMGNITPLTGTQGEIRLNCRVVNSNSLLHDIVEVVDFVSSM train_WT_idx001196 train +imp O=N[O-] MHSSSSLIKLGFLLLLLNVSLSHAQLSPSFYDKTCPQVFDIATNTIKTALRSDPRIAASILRLHFHDCFVNGCDASILLDNTTSFRTEKDAFGNARSARGFDVIDTMKAAVEKACPKTVSCADLLAIAAQKSVVLAGGPSWKVPSGRRDSLRGFMDLANDNLPGPSSTLQVLKDKFRNVGLDRPSDLVALSGGHTFGKNQCQFIMDRLYNFSNSGKPDPTLDKSYLSTLRKQCPRNGNLSVLVDFDLRTPTIFDNKYYVNLKENKGLIQSDQELFSSPDASDTIPLVRAYADGQGKFFDAFVEAMIRMGNLSPSTGKQGEIRLNCRVVNSKPKIMDVVDTNDFASSI train_WT_idx001197 train +imp O=N[O-] QLRPDFYSRTCPSVFNIIKNVIVDELQTDPRIAASILRLHFHDCFVRGCDASILLDTSKSFRTEKDAAPNVNSARGFNVIDRMKTALERACPRTVSCADILTIASQISVLLSGGPSWAVPLGRRDSVEAFFDLANTALPSPFFTLAQLKKAFADVGLNRPSDLVALSGGHTFGRARCLFVTARLYNFNGTNRPDPTLNPSYLADLRRLCPRNGNGTVLVNFDVMTPNTFDNQFYTNLRNGKGLIQSDQELFSTPGADTIPLVNLYSSNTLSFFGAFADAMIRMGNLRPLTGTQGEIRQNCRVVNSR train_WT_idx001198 train +imp O=N[O-] QLNATFYSGTCPNASAIVRSTIQQAFQSDTRIGASLIRLHFHDCFVDGCDASILLDDSGSIQSEKNAGPNANSARGFNVVDNIKTALENTCPGVVSCSDILALASEASVSLTGGPSWTVLLGRRDSLTANLAGANSAIPSPFEGLSNITSKFSAVGLNTNDLVALSGAHTFGRARCGVFNNRLFNFSGTNGPDPTLNSTLLSSLQQLCPQNGSASTITNLDLSTPDAFDNNYFANLQSNNGLLQSDQELFSTLGSATIAVVTSFASNQTLFFQAFAQSMINMGNISPLTGSNGEIRLDCKKVDGS train_WT_idx001200 train +imp O=N[O-] MKTQTKVMGGHVLLTVFTLCMLCSAVRAQLSPDIYAKSCPNLLQIVRDQVKIALKAEIRMAASLIRLHFHDCFVNGCDASVLLDGTNSEKLAIPNVNSVRGFEVIDTIKAAVENACPGVVSCADILTLAARDSVYLSGGPQWRVALGRKDGLVANQSSANNLPSPFEPLDAIIAKFAAVGLNVTDVVALSGAHTFGQAKCDLFSNRLFNFTGAGTPDSTLETTLLSDLQTVCPIGGNGNKTAPLDRNSTDAFDNNYFKNLLEGKGLLSSDQILFSSDLAVNTTKRLVEAYSRSQYLFFRDFTCSMIRMGSLVNGASGEVRTNCRVIN train_WT_idx001201 train +h2o OO MASKLVLVSCLLVAFWFCAIEAQTKPPIVNGLSWTFYKSSCPKVESIIQKELKKLFKKDVEQAAGLLRLHFHDCFVLGCDGSVLLNGSAGGPSEQSELPNLSLRKQAFKIVNDLRALVHKECGPVVSCSDIVAIAARDSVVLTGGPKYDVPLGRRDGVKFAEVNATFEHLVGPTANVTTILAKLARKGLDTTDAVSLSGGHTIGIGHCTSFTERLYPSQDPTLDKTFANNLKRTCPNVNTENSTFLDLRTPNEFDNRYYVDLMNRQGLFTSDQDLYTDKRTRQIVIDFAVNQTLFYEKFIIGMIKMGQLEVVTGNQGEIRNDCSFRNSDNYLVSVTDEESGSSSELR train_WT_idx001202 train +imp OO MLHASFSNAQLTPTFYDNSCPNVSNIVRDIIINELRSDPSIAASILRLHFHDCFVNGCDASILLDNTTSFRTEKDAFGNANSARGFPVVDRIKAAVERACPRTVSCADVLTIAAQQSVNLAGGPSWRVPLGRRDSRQAFLDLANANLPAPSFTLPELKAAFANVGLNRPSDLVALSGGHTFGKNQCRFIMDRLYNFSNTGLPDPTLNTTYLQTLRQQCPRNGNQSVLVDFDLRTPTVFDNKYYVNLKEQKGLIQSDQELFSSPNATDTIPLVRSYADGTQTFFNAFVEAMNRMGNITPLTGTQGEIRLNCRVVNSNSLLHDIVEVVDFVSSM train_WT_idx001203 train +h2o N[C@@H](CO)Cc1ccc(O)cc1 MHSPSSTSFTWILITLGCLAFYASLSDAQLTPTFYDTSCPNVSNIVRDIIINELRSDPRITASILRLHFHDCFVNGCDASILLDNTTSFLTEKDALGNANSARGFPTVDRIKAAVERACPRTVSCADVLTIAAQQSVNLAGGPSWRVPLGRRDSLQAFLDLANANLPAPFFTLPQLKDAFAKVGLDRPSDLVALSGGHTFGKNQCRFIMDRLYNFSNTGLPDPTLNTTYLQTLRQQCPLNGNQSVLVDFDLRTPTVFDNKYYVNLKEQKGLIQSDQELFSSPNATDTIPLVRSFADGTQKFFNAFVEAMNRMGNITPLTGTQGEIRLNCRVVNSNSLLHDIVEVVDFVSSM train_WT_idx001204 train +3-acetylpyridine-adenine dinucleotide N[C@@H](CO)Cc1ccc(O)cc1 MLHASFSNAQLTPTFYDNSCPNVSNIVRDIIINELRSDPSIAASILRLHFHDCFVNGCDASILLDNTTSFRTEKDAFGNANSARGFPVVDRIKAAVERACPRTVSCADVLTIAAQQSVNLAGGPSWRVPLGRRDSRQAFLDLANANLPAPSFTLPELKAAFANVGLNRPSDLVALSGGHTFGKNQCRFIMDRLYNFSNTGLPDPTLNTTYLQTLRQQCPRNGNQSVLVDFDLRTPTVFDNKYYVNLKEQKGLIQSDQELFSSPNATDTIPLVRSYADGTQTFFNAFVEAMNRMGNITPLTGTQGEIRLNCRVVNSNSLLHDIVEVVDFVSSM train_WT_idx001205 train +nad+ OO MPVDLSTTLSWKSATGEAATMLDELQPNILKAHVRDRLTVLFLGFGDAAEARTFLNGLSGLMKSARTHLQEVEAHKLTKAVGTPYLGVGLTAHGYATLGVTAPADPSFTAGAKAAVEKLADPAVTEWEGHYQQTIDAVLLLGDATAGPVRTLRRQVEALRPASVTVVGEESGLGLANANGDGIEHFGYVDGRSQPLFLTEDVDAERDTTDGVNDWDPSAPLEQVLVPDPAAPDPTVHFGSYFVFRKLEQNVRLFKEAERDLAHDLGLRGEDRERAGAMLVGRFEDGTPLTAQSAPGSHHPVGNDFSYDSDKLGQKCPFHAHIRKTNPRGSGGAEAPEEERKHLMARRGQTYGRRHDDPNADLPPRLRPAKDVGLLFMAFNSNLGNQFEFTQQIWANNPAFPFPPDGSQPGLDPVIGQGARAPQKYAPEWGHNNVAEATDPIPQAVTMKGGEYFFMPSLAFLRSL train_WT_idx001206 train +nad+ CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MHFSSSSTLFTCITLIPLVCLILHASLSDAQLTPTFYDNSCPNVSNIVRDTIVNELRSDPRIAASILRLHFHDCFVNGCDASILLDNTTSFRTEKDAFGNANSARGFPVIDRMKAAVESACPRTVSCADLLTIAAQQSVTLAGGPSWRVPLGRRDSLQAFLDLANANLPAPFFTLPQLKDSFRNVGLNRSSDLVALSGGHTFGKNQCRFIMDRLYNFSNTGLPDPTLNTTYLQTLRGLCPLNGNLSALVDFDLRTPTIFDNKYYVNLEEQKGLIQSDQELFSSPNATDTIPLVRSFANSTQTFFNAFVEAMDRMGNITPLTGTQGQIRLNCRVVNSNSLLHDMVEVVDFVSSM train_WT_idx001207 train +imp OO MVSQETIKHVKDLIAENEIFVASKTYCPYCHAALNTLFEKLKVPRSKVLVLQLNDMKEGADIQAALYEINGQRTVPNIYINGKHIGGNDDLQELRETGELEELLEPILAN train_WT_idx001208 train +3-acetylpyridine-adenine dinucleotide N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MVSQETIKHVKDLIAENEIFVASKTYCPYCHAALNTLFEKLKVPRSKVLVLQLNDMKEGADIQAALYEINGQRTVPNIYINGKHIGGNDDLQELRETGELEELLEPILAN train_WT_idx001209 train +nad+ CC(C)(OO)c1ccccc1 METNFSFDSNLIVIIIITLFATRIIAKRFLSTPKMVSQETVAHVKDLIGQKEVFVAAKTYCPYCKATLSTLFQELNVPKSKALVLELDEMSNGSEIQDALEEISGQKTVPNVYINGKHIGGNSDLETLKKNGKLAEILKPVFQ train_WT_idx001212 train +nad+ N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MCAARLSAAAQSTVYAFSARPLTGGEPVSLGSLRGKVLLIENVASLUGTTIRDYTEMNDLQKRLGPRGLVVLGFPCNQFGHQENGKNEEILNSLKYVRPGGGFEPNFTLFEKCEVNGEKAHPLFTFLRNALPTPSDDPTALMTDPKYIIWSPVCRNDIAWNFEKFLVGPDGVPVRRYSRRFRTIDIEPDIETLLSQQSGNS train_WT_idx001213 train +nad+ OO MCAARLSAAAQSTVYAFSARPLTGGEPVSLGSLRGKVLLIENVASLUGTTIRDYTEMNDLQKRLGPRGLVVLGFPCNQFGHQENGKNEEILNSLKYVRPGGGFEPNFTLFEKCEVNGEKAHPLFTFLRNALPTPSDDPTALMTDPKYIIWSPVCRNDIAWNFEKFLVGPDGVPVRRYSRRFRTIDIEPDIETLLSQQSGNS train_WT_idx001214 train +nad+ OCc1ccccc1 VPGGLXPPPEYVGPKLVNDADHPWEPLRPGDIRGPCPGLNTLASHGYLPRNGVATPAQIINAIVEGFNFNYEGAVFVTYFAHIVDGNLVTDLLSIGGKTNLTGEDTGAPAIIGGLNTHSVFEGDASMTRDDFHFGDNHSFNQTLFDQFVEYSNTYGGGFYNQEVAGHLRRRRIEQSIATNPEFDFTSPRFFTAFAESSFPYSFFVDGRITERPGGLSMENATLFFRDHKMPDDFWRNVNGEMTFTGTPDPNSAPSNLALGH train_WT_idx001215 train +nad+ c1ccc2ccccc2c1 VPGGLXPPPEYVGPKLVNDADHPWEPLRPGDIRGPCPGLNTLASHGYLPRNGVATPAQIINAIVEGFNFNYEGAVFVTYFAHIVDGNLVTDLLSIGGKTNLTGEDTGAPAIIGGLNTHSVFEGDASMTRDDFHFGDNHSFNQTLFDQFVEYSNTYGGGFYNQEVAGHLRRRRIEQSIATNPEFDFTSPRFFTAFAESSFPYSFFVDGRITERPGGLSMENATLFFRDHKMPDDFWRNVNGEMTFTGTPDPNSAPSNLALGH train_WT_idx001216 train +nad+ OO MKYFPLFPTLVFAARVVAFPAYASLAGLSQQELDAIIPTLEAREPGLPPGPLENSSAKLVNDEAHPWKPLRPGDIRGPCPGLNTLASHGYLPRNGVATPVQIINAVQEGLNFDNQAAVFATYAAHLVDGNLITDLLSIGRKTRLTGPDPPPPASVGGLNEHGTFEGDASMTRGDAFFGNNHDFNETLFEQLVDYSNRFGGGKYNLTVAGELRFKRIQDSIATNPNFSFVDFRFFTAYGETTFPANLFVDGRRDDGQLDMDAARSFFQFSRMPDDFFRAPSPRSGTGVEVVIQAHPMQPGRNVGKINSYTVDPTSSDFSTPCLMYEKFVNITVKSLYPNPTVQLRKALNTNLDFFFQGVAAGCTQVFPYGRD train_WT_idx001217 train +tropinone Cc1ccc2c(C[C@H](N)C(=O)O)c[nH]c2c1 MPVDKNLRDLEPGIHTDLEGRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQHQTSELWLKLLAHELRAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVLETLTPSEYMGFRDVLGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAGQARLREVLEAPSLYEEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPVFERIYENTDRYWREYSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTGGSSGVGFLQQALALTFFPELFDVRTSVGVDNRPPQGSADAGKR train_WT_idx001220 train +tropinone O=O MPVDKNLRDLEPGIHTDLEGRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQHQTSELWLKLLAHELRAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVLETLTPSEYMGFRDVLGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAGQARLREVLEAPSLYEEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPVFERIYENTDRYWREYSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTGGSSGVGFLQQALALTFFPELFDVRTSVGVDNRPPQGSADAGKR train_WT_idx001221 train +nadph N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MPVDKNLRDLEPGIHTDLEGRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQHQTSELWLKLLAHELRAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVLETLTPSEYMGFRDVLGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAGQARLREVLEAPSLYEEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPVFERIYENTDRYWREYSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTGGSSGVGFLQQALALTFFPELFDVRTSVGVDNRPPQGSADAGKR train_WT_idx001222 train +pregnanediol N[C@@H](Cc1c[nH]c2ccc(F)cc12)C(=O)O MPVDKNLRDLEPGIHTDLEGRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQHQTSELWLKLLAHELRAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVLETLTPSEYMGFRDVLGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAGQARLREVLEAPSLYEEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPVFERIYENTDRYWREYSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTGGSSGVGFLQQALALTFFPELFDVRTSVGVDNRPPQGSADAGKR train_WT_idx001223 train +pregnanediol N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MSGCPFLGNNFGYTFKKLPVEGSEEDKSQTGVNRASKGGLIYGNYLHLEKVLNAQELQSETKGNKIHDEHLFIITHQAYELWFKQILWELDSVREIFQNGHVRDERNMLKVVSRMHRVSVILKLLVQQFSILETMTALDFNDFREYLSPASGFQSLQFRLLENKIGVLQNMRVPYNRRHYRDNFKGEENELLLKSEQEKTLLELVEAWLERTPGLEPHGFNFWGKLEKNITRGLEEEFIRIQAKEESEEKEEQVAEFQKQKEVLLSLFDEKRHEHLLSKGERRLSYRALQGALMIYFYREEPRFQVPFQLLTSLMDIDSLMTKWRYNHVCMVHRMLGSKAGTGGSSGYHYLRSTVSDRYKVFVDLFNLSTYLIPRHWIPKMNPTIHKFLYTAEYCDSSYFSSDESD train_WT_idx001224 train +3alpha-hydroxy-5beta-cholanate N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MLTVFSFCSYCVIRLPVCNRRKTAARGANPDPNSQPQLPRYRNGHPFSSVAVLISSLWRPNTLYPTPATDKRIPTHTYTHTHMQISIFLSLSLFSLVRSTIIHQESHVQLTPCPAHDGDTRRRISMSTSSDYGTGAPPASAVAAVADLCHIPVHHTQAPSKQADPPAPIKEEPAGPEEVVDSITPATEGELNYGSYLQLDRLLSSQTLQSRGPDGNPVHDEHLFIVIHQAYELWFKQILFELDSVLDVFKAGFVDEAKMRLLAARLQRINVIMNLLVDQISVLDTMTPRDFFSFRSFLGTASGFQSVQFRILENKIGVKKSLRIRYHSDDYKAALSGPDLKAVQDSEEQPSLFAMIESWLARTPGLKDGDFDFWTQFQANLHESWRAAWQRIEAEPNAHLQESMRAAQKETEAQFERIFDEDVHANELLKGNRRFSYPAFKALFFISFYRDFPRFHLAYDVLNQLEVLDKHLQKWRLNHVNLVQRMLGTKAGSGGSSGYHYLRSTLSDRYKVFLDLYNLSTYLVDDDCIPALPPHVKKLLNVPPES train_WT_idx001225 train +3alpha-hydroxy-5beta-cholanate O=O MFSAGHKIKGTVVLMPKNELEVNPDGSAVDNLNAFLGRSVSLQLISATKADAHGKGKVGKDTFLEGINTSLPTLGAGESAFNIHFEWDGSMGIPGAFYIKNYMQVEFFLKSLTLEAISNQGTIRFVCNSWVYNTKLYKSVRIFFANHTYVPSETPAPLVSYREEELKSLRGNGTGERKEYDRIYDYDVYNDLGNPDKSEKLARPVLGGSSTFPYPRRGRTGRGPTVTDPNTEKQGEVFYVPRDENLGHLKSKDALEIGTKSLSQIVQPAFESAFDLKSTPIEFHSFQDVHDLYEGGIKLPRDVISTIIPLPVIKELYRTDGQHILKFPQPHVVQVSQSAWMTDEEFAREMIAGVNPCVIRGLEEFPPKSNLDPAIYGDQSSKITADSLDLDGYTMDEALGSRRLFMLDYHDIFMPYVRQINQLNSAKTYATRTILFLREDGTLKPVAIELSLPHSAGDLSAAVSQVVLPAKEGVESTIWLLAKAYVIVNDSCYHQLMSHWLNTHAAMEPFVIATHRHLSVLHPIYKLLTPHYRNNMNINALARQSLINANGIIETTFLPSKYSVEMSSAVYKNWVFTDQALPADLIKRGVAIKDPSTPHGVRLLIEDYPYAADGLEIWAAIKTWVQEYVPLYYARDDDVKNDSELQHWWKEAVEKGHGDLKDKPWWPKLQTLEDLVEVCLIIIWIASALHAAVNFGQYPYGGLIMNRPTASRRLLPEKGTPEYEEMINNHEKAYLRTITSKLPTLISLSVIEILSTHASDEVYLGQRDNPHWTSDSKALQAFQKFGNKLKEIEEKLVRRNNDPSLQGNRLGPVQLPYTLLYPSSEEGLTFRGIPNSISI train_WT_idx001226 train +epitestosterone Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1 MFSAGHKIKGTVVLMPKNELEVNPDGSAVDNLNAFLGRSVSLQLISATKADAHGKGKVGKDTFLEGINTSLPTLGAGESAFNIHFEWDGSMGIPGAFYIKNYMQVEFFLKSLTLEAISNQGTIRFVCNSWVYNTKLYKSVRIFFANHTYVPSETPAPLVSYREEELKSLRGNGTGERKEYDRIYDYDVYNDLGNPDKSEKLARPVLGGSSTFPYPRRGRTGRGPTVTDPNTEKQGEVFYVPRDENLGHLKSKDALEIGTKSLSQIVQPAFESAFDLKSTPIEFHSFQDVHDLYEGGIKLPRDVISTIIPLPVIKELYRTDGQHILKFPQPHVVQVSQSAWMTDEEFAREMIAGVNPCVIRGLEEFPPKSNLDPAIYGDQSSKITADSLDLDGYTMDEALGSRRLFMLDYHDIFMPYVRQINQLNSAKTYATRTILFLREDGTLKPVAIELSLPHSAGDLSAAVSQVVLPAKEGVESTIWLLAKAYVIVNDSCYHQLMSHWLNTHAAMEPFVIATHRHLSVLHPIYKLLTPHYRNNMNINALARQSLINANGIIETTFLPSKYSVEMSSAVYKNWVFTDQALPADLIKRGVAIKDPSTPHGVRLLIEDYPYAADGLEIWAAIKTWVQEYVPLYYARDDDVKNDSELQHWWKEAVEKGHGDLKDKPWWPKLQTLEDLVEVCLIIIWIASALHAAVNFGQYPYGGLIMNRPTASRRLLPEKGTPEYEEMINNHEKAYLRTITSKLPTLISLSVIEILSTHASDEVYLGQRDNPHWTSDSKALQAFQKFGNKLKEIEEKLVRRNNDPSLQGNRLGPVQLPYTLLYPSSEEGLTFRGIPNSISI train_WT_idx001227 train +nadph CCCCC/C=C\C/C=C\CCCCCCCC(=O)[O-] MFSAGHKIKGTVVLMPKNELEVNPDGSAVDNLNAFLGRSVSLQLISATKADAHGKGKVGKDTFLEGINTSLPTLGAGESAFNIHFEWDGSMGIPGAFYIKNYMQVEFFLKSLTLEAISNQGTIRFVCNSWVYNTKLYKSVRIFFANHTYVPSETPAPLVSYREEELKSLRGNGTGERKEYDRIYDYDVYNDLGNPDKSEKLARPVLGGSSTFPYPRRGRTGRGPTVTDPNTEKQGEVFYVPRDENLGHLKSKDALEIGTKSLSQIVQPAFESAFDLKSTPIEFHSFQDVHDLYEGGIKLPRDVISTIIPLPVIKELYRTDGQHILKFPQPHVVQVSQSAWMTDEEFAREMIAGVNPCVIRGLEEFPPKSNLDPAIYGDQSSKITADSLDLDGYTMDEALGSRRLFMLDYHDIFMPYVRQINQLNSAKTYATRTILFLREDGTLKPVAIELSLPHSAGDLSAAVSQVVLPAKEGVESTIWLLAKAYVIVNDSCYHQLMSHWLNTHAAMEPFVIATHRHLSVLHPIYKLLTPHYRNNMNINALARQSLINANGIIETTFLPSKYSVEMSSAVYKNWVFTDQALPADLIKRGVAIKDPSTPHGVRLLIEDYPYAADGLEIWAAIKTWVQEYVPLYYARDDDVKNDSELQHWWKEAVEKGHGDLKDKPWWPKLQTLEDLVEVCLIIIWIASALHAAVNFGQYPYGGLIMNRPTASRRLLPEKGTPEYEEMINNHEKAYLRTITSKLPTLISLSVIEILSTHASDEVYLGQRDNPHWTSDSKALQAFQKFGNKLKEIEEKLVRRNNDPSLQGNRLGPVQLPYTLLYPSSEEGLTFRGIPNSISI train_WT_idx001228 train +5beta-pregnane-3,20-dione O=[N+]([O-])c1ccc(O)c(O)c1 MSNEIPKPVAPAPDILRCAYAELVVTDLAKSRNFYVDVLGLHVSYEDENQIYLRSFEEFIHHNLVLTKGPVAALKAMAFRVRTPEDVDKAEAYYQELGCRTERRKDGFVKGIGDALRVEDPLGFPYEFFFETTHVERLHMRYDLYSAGELVRLDHFNQVTPDVPRGRKYLEDLGFRVTEDIQDDEGTTYAAWMHRKGTVHDTALTGGNGPRLHHVAFSTHEKHNIIQICDKMGALRISDRIERGPGRHGVSNAFYLYILDPDNHRIEIYTQDYYTGDPDNPTITWNVHDNQRRDWWGNPVVPSWYTEASKVLDLDGNVQEIIERTDDSELEVTIGADGFSFTRAGDEDGSYHGQASKGFKLGNQL train_WT_idx001230 train +5beta-pregnane-3,20-dione O=C(O)Cc1ccc(O)c(O)c1 MSNEIPKPVAPAPDILRCAYAELVVTDLAKSRNFYVDVLGLHVSYEDENQIYLRSFEEFIHHNLVLTKGPVAALKAMAFRVRTPEDVDKAEAYYQELGCRTERRKDGFVKGIGDALRVEDPLGFPYEFFFETTHVERLHMRYDLYSAGELVRLDHFNQVTPDVPRGRKYLEDLGFRVTEDIQDDEGTTYAAWMHRKGTVHDTALTGGNGPRLHHVAFSTHEKHNIIQICDKMGALRISDRIERGPGRHGVSNAFYLYILDPDNHRIEIYTQDYYTGDPDNPTITWNVHDNQRRDWWGNPVVPSWYTEASKVLDLDGNVQEIIERTDDSELEVTIGADGFSFTRAGDEDGSYHGQASKGFKLGNQL train_WT_idx001231 train +nadp+ O=C(O)CCc1cccc([O-])c1O MHAYLHCLSHSPLVGYVDPAQEVLDEVNGVIASARERIAAFSPELVVLFAPDHYNGFFYDVMPPFCLGVGATAIGDFGSAAGELPVPVELAEACAHAVMKSGIDLAVSYCMQVDHGFAQPLEFLLGGLDKVPVLPVFINGVATPLPGFQRTRMLGEAIGRFTSTLNKRVLFLGSGGLSHQPPVPELAKADAHMRDRLLGSGKDLPASERELRQQRVISAAEKFVEDQRTLHPLNPIWDNQFMTLLEQGRIQELDAVSNEELSAIAGKSTHEIKTWVAAFAAISAFGNWRSEGRYYRPIPEWIAGFGSLSARTEN train_WT_idx001232 train +nadp+ [Fe+2] MAEAVLRVARRQLSQRGGSGAPILLRQMFEPVSCTFTYLLGDRESREAVLIDPVLETAPRDAQLIKELGLRLLYAVNTHCHADHITGSGLLRSLLPGCQSVISRLSGAQADLHIEDGDSIRFGRFALETRASPGHTPGCVTFVLNDHSMAFTGDALLIRGCGRTDFQQGCAKTLYHSVHEKIFTLPGDCLIYPAHDYHGFTVSTVEEERTLNPRLTLSCEEFVKIMGNLNLPKPQQIDFAVPANMRCGVQTPTA train_WT_idx001233 train +nadp+ Oc1ccccc1O MKKGVLRPGHIQLRVLNLESALAHYRDLLGLIEVDRDDFGRVYLKAWTEVDKFSLVLREADEPGMDFMGFKVVDEDALRQLERDLMAYGCAVEQLPAGELNSCGRRVRFQAPSGHHFELYADKEYTGKWGVNEVNPEAWPRDLKGMAAVRFDHALMYGDELPATYDLFTKVLGFYLAEQVLDENGTRVAQFLSLSTKAHDVAFIHHPEKGRLHHVSFHLETWEDVLRAADLISMTDTSIDIGPTRHGLTHGKTIYFFDPSGNRNEVFCGGDYNYPDHKPVTWTTDQLGKAIFYHDRILNERFMTVLT train_WT_idx001234 train +nadp+ O=[N+]([O-])c1ccc(O)c(O)c1 MKKGVLRPGHIQLRVLNLESALAHYRDLLGLIEVDRDDFGRVYLKAWTEVDKFSLVLREADEPGMDFMGFKVVDEDALRQLERDLMAYGCAVEQLPAGELNSCGRRVRFQAPSGHHFELYADKEYTGKWGVNEVNPEAWPRDLKGMAAVRFDHALMYGDELPATYDLFTKVLGFYLAEQVLDENGTRVAQFLSLSTKAHDVAFIHHPEKGRLHHVSFHLETWEDVLRAADLISMTDTSIDIGPTRHGLTHGKTIYFFDPSGNRNEVFCGGDYNYPDHKPVTWTTDQLGKAIFYHDRILNERFMTVLT train_WT_idx001235 train +5alpha-pregnan-3alpha,20alpha-diol N[C@@H](CS)C(=O)O MLTCNGSKSFQKFIKGVTNLMENGLFEEEIVCGIEKLLEELLEKKTWLPLDKQKANLTQYARHLLYEDPLKRFEVLALVWKDGQSTPLHDHDGTWGVEGVFSGRIMVKNFIQTKQLGNSLVYLTHTGNLYLGEGETDKVIPPADCHILEISKNESVITIHVYGKRLEKFKVYIPTEEKNVYMCETKYISYNS train_WT_idx001237 train +5alpha-pregnan-3alpha,20alpha-diol N[C@@H](CS)C(=O)O MELYECIQDIFGGLKNPSVKDLATSLKQIPNAAKLSQPYIKEPDQYAYGRNAIYRNNELEIIVINIPPNKETTVHDHGQSIGCAMVLEGKLLNSIYRSTGEHAELSNSYFVHEGECLISTKGLIHKMSNPTSERMVSLHVYSPPLEDMTVFEEQKEVLENS train_WT_idx001238 train +5alpha-pregnan-3alpha,20alpha-diol N[C@@H](CS)C(=O)O MNSDSDLQIAGDILEVPHLLQAPREHPATVAEFAGLLRSVAADRSEWGHLVRYDATTRWYHRLRTGPGYEVWLLSWVPGQGSGRHDHGPSSGVWTVLEGTLTEHTERGTRALDAGTQRVFAPGYVHEVVNDALGPAVSLHVYYPGLTEMPMHSPQCSAAAVTTG train_WT_idx001239 train +3alpha-hydroxy-5alpha-pregnan-20-one N[C@@H](CS)C(=O)O MGFEMKPEKEVLELISSKNQCKSNPNSVKKKNKNKNKKMMMTWRRKKIDSPADGITAVRRLFNTCKEVFSNGGPGVIPSEDKIQQLREILDDMKPEDVGLTPTMPYFRPNSGVEARSSPPITYLHLHQCDQFSIGIFCLPPSGVIPLHNHPGMTVFSKLLFGTMHIKSYDWVVDAPMRDSKTRLAKLKVDSTFTAPCNASILYPEDGGNMHRFTAITACAVLDVLGPPYCNPEGRHCTYFLEFPLDKLSSEDDDVLSSEEEKEGYAWLQERDDNPEDHTNVVGALYRGPKVED train_WT_idx001240 train +benzene dihydrodiol N[C@@H](CS)C(=O)O MGTDTVMSGRVRKDLSKTNPNGNIPENRSNSRKKIQRRSKKTLICPVQKLFDTCKKVFADGKSGTVPSQENIEMLRAVLDEIKPEDVGVNPKMSYFRSTVTGRSPLVTYLHIYACHRFSICIFCLPPSGVIPLHNHPEMTVFSKLLFGTMHIKSYDWVPDSPQPSSDTRLAKVKVDSDFTAPCDTSILYPADGGNMHCFTAKTACAVLDVIGPPYSDPAGRHCTYYFDYPFSSFSVDGVVVAEEEKEGYAWLKEREEKPEDLTVTALMYSGPTIKE train_WT_idx001241 train +17alpha-hydroxy-5alpha-androstan-3-one [Fe+2] MLSRLFKAGEKVLSNLVSKKDIYMASRNQEKSPKVQELYDLCKETFTGKAPSPASMAIQKLCSVLDSVSPADVGLEEVSQDDDRGYGVSGVSRFNRVGRWAQPITFLDIHECDTFTMCIFCFPTSSVIPLHDHPEMAVFSKILYGSLHVKAYDWVEPPCIITQDKGVPGSLPARLAKLVSDKVITPQSEIPALYPKTGGNLHCFTALTPCAVLDILSPPYKESVGRSCSYYMDYPFSTFALENGMKKVDEGKEDEYAWLVQIDTPDDLHMRPGSYTGPTIRV train_WT_idx001242 train +11beta,21-dihydroxy-5beta-pregnane-3,20-dione O=C1O[C@H]([C@@H](O)CO)C([O-])=C1O MPYFAQRLYNTCKASFSSDGPITEDALEKVRNVLEKIKPSDVGIEQDAQLARSRSGPLNERNGSNQSPPAIKYLHLHECDSFSIGIFCMPPSSMIPLHNHPGMTVLSKLVYGSMHVKSYDWLEPQLTEPEDPSQARPAKLVKDTEMTAQSPVTTLYPKSGGNIHCFKAITHCAILDILAPPYSSEHDRHCTYFRKSRREDLPGELEVDGEVVTDVTWLEEFQPPDDFVIRRIPYRGPVIRT train_WT_idx001243 train +17alpha,21-dihydroxy-5beta-pregnane-3,11,20-trione [Fe+2] MPYFIQRLFNTCKSSLSPNGPVSEEALDKVRNVLEKIKPSDVGLEQEAQLVRNWPGPGNERNGNHHSLPAIKYLQLHECDSFSIGIFCMPPGSIIPLHNHPGMTVLSKLVYGSMHVKSYDWAEPDQSELDDPLQARPAKLVKDIDMTSPSPATTLYPTTGGNIHCFKAITHCAIFDILSPPYSSTHGRHCNYFRKSPMLDLPGEIEVMNGEVISNVTWLEEYQPPDNFVIWRVPYRGPVIRK train_WT_idx001244 train +androst-4-ene-3,17-dione N[C@@H](CS)C(=O)O MPYFAQRLYNTCKASFSSDGPITEDALEKVRNVLEKIKPSDVGIEQDAQLARSRSGPLNERNGSNQSPPAIKYLHLHECDSFSIGIFCMPPSSMIPLHNHPGMTVLSKLVYGSMHVKSYDWLEPQLTEPEDPSQARPAKLVKDTEMTAQSPVTTLYPKSGGNIHCFKAITHCAILDILAPPYSSEHDRHCTYFRKSRREDLPGELEVDGEVVTDVTWLEEFQPPDDFVIRRIPYRGPVIRT train_WT_idx001245 train +5beta-androstane-3,17-dione O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 MKTLCTHSLPKEKMPYLLRSGEGERYLFGRQVATVMANGRSTGDLFEIVLLSGGKGDAFPLHVHKDTHEGILVLDGKLELTLDGERYLLISGDYANIPAGTPHSYRMQSHRTRLVSYTMKGNVAHLYSVIGNPYDHAEHPPYASEEVSNERFAEAAAVADIVFLDEAKPACSAKLAELTELPDGAVPYVLESGEGDRLLTGDQLHRIVAAQKNTDGQFIVVSSEGPKGDRIVDHYHEYHTETFYCLEGQMTMWTDGQEIQLNPGDFLHVPANTVHSYRLDSHYTKMVGVLVPGLFEPFFRTLGDPYEGHIFPCEPQALRFDRILQNIEALDLKVMKP train_WT_idx001246 train +5beta-androstane-3,17-dione O=O MTQTTHHTPDTARQADPFPVKGMDAVVFAVGNAKQAAHYYSTAFGMQLVAYSGPENGSRETASYVLTNGSARFVLTSVIKPATPWGHFLADHVAEHGDGVVDLAIEVPDARAAHAYAIEHGARSVAEPYELKDEHGTVVLAAIATYGKTRHTLVDRTGYDGPYLPGYVAAAPIVEPPAHRTFQAIDHCVGNVELGRMNEWVGFYNKVMGFTNMKEFVGDDIATEYSALMSKVVADGTLKVKFPINEPALAKKKSQIDEYLEFYGGAGVQHIALNTGDIVETVRTMRAAGVQFLDTPDSYYDTLGEWVGDTRVPVDTLRELKILADRDEDGYLLQIFTKPVQDRPTVFFEIIERHGSMGFGKGNFKALFEAIEREQEKRGNL train_WT_idx001247 train +5alpha-androstane-3,17-dione CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-] MGRYRIRVATGAWLFSGSYNRVQLWLVGTRGEAELELQLRPARGEEEEFDHDVAEDLGLLQFVRLRKHHWLVDDAWFCDRITVQGPGACAEVAFPCYRWVQGEDILSLPEGTARLPGDNALDMFQKHREKELKDRQQIYCWATWKEGLPLTIAADRKDDLPPNMRFHEEKRLDFEWTLKAGALEMALKRVYTLLSSWNCLEDFDQIFWGQKSALAEKVRQCWQDDELFSYQFLNGANPMLLRRSTSLPSRLVLPSGMEELQAQLEKELQNGSLFEADFILLDGIPANVIRGEKQYLAAPLVMLKMEPNGKLQPMVIQIQPPNPSSPTPTLFLPSDPPLAWLLAKSWVRNSDFQLHEIQYHLLNTHLVAEVIAVATMRCLPGLHPIFKFLIPHIRYTMEINTRARTQLISDGGIFDKAVSTGGGGHVQLLRRAAAQLTYCSLCPPDDLADRGLLGLPGALYAHDALRLWEIIARYVEGIVHLFYQRDDIVKGDPELQAWCREITEVGLCQAQDRGFPVSFQSQSQLCHFLTMCVFTCTAQHAAINQGQLDWYAWVPNAPCTMRMPPPTTKEDVTMATVMGSLPDVRQACLQMAISWHLSRRQPDMVPLGHHKEKYFSGPKPKAVLNQFRTDLEKLEKEITARNEQLDWPYEYLKPSCIENSVTI train_WT_idx001248 train +3beta-hydroxyandrost-5-en-17-one CCCCC[C@@H](/C=C/C=C\CCCCCCCC(=O)O)OO MGRYRIRVATGAWLFSGSYNRVQLWLVGTRGEAELELQLRPARGEEEEFDHDVAEDLGLLQFVRLRKHHWLVDDAWFCDRITVQGPGACAEVAFPCYRWVQGEDILSLPEGTARLPGDNALDMFQKHREKELKDRQQIYCWATWKEGLPLTIAADRKDDLPPNMRFHEEKRLDFEWTLKAGALEMALKRVYTLLSSWNCLEDFDQIFWGQKSALAEKVRQCWQDDELFSYQFLNGANPMLLRRSTSLPSRLVLPSGMEELQAQLEKELQNGSLFEADFILLDGIPANVIRGEKQYLAAPLVMLKMEPNGKLQPMVIQIQPPNPSSPTPTLFLPSDPPLAWLLAKSWVRNSDFQLHEIQYHLLNTHLVAEVIAVATMRCLPGLHPIFKFLIPHIRYTMEINTRARTQLISDGGIFDKAVSTGGGGHVQLLRRAAAQLTYCSLCPPDDLADRGLLGLPGALYAHDALRLWEIIARYVEGIVHLFYQRDDIVKGDPELQAWCREITEVGLCQAQDRGFPVSFQSQSQLCHFLTMCVFTCTAQHAAINQGQLDWYAWVPNAPCTMRMPPPTTKEDVTMATVMGSLPDVRQACLQMAISWHLSRRQPDMVPLGHHKEKYFSGPKPKAVLNQFRTDLEKLEKEITARNEQLDWPYEYLKPSCIENSVTI train_WT_idx001249 train +3beta-hydroxyandrost-5-en-17-one 3-sulfate CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-] MGLYRIRVSTGASLYAGSNNQVQLWLVGQHGEAALGKRLWPARGKETELKVEVPEYLGPLLFVKLRKRHLLKDDAWFCNWISVQGPGAGDEVRFPCYRWVEGNGVLSLPEGTGRTVGEDPQGLFQKHREEELEERRKLYRWGNWKDGLILNMAGAKLYDLPVDERFLEDKRVDFEVSLAKGLADLAIKDSLNVLTCWKDLDDFNRIFWCGQSKLAERVRDSWKEDALFGYQFLNGANPVVLRRSAHLPARLVFPPGMEELQAQLEKELEGGTLFEADFSLLDGIKANVILCSQQHLAAPLVMLKLQPDGKLLPMVIQLQLPRTGSPPPPLFLPTDPPMAWLLAKCWVRSSDFQLHELQSHLLRGHLMAEVIVVATMRCLPSIHPIFKLIIPHLRYTLEINVRARTGLVSDMGIFDQIMSTGGGGHVQLLKQAGAFLTYSSFCPPDDLADRGLLGVKSSFYAQDALRLWEIIYRYVEGIVSLHYKTDVAVKDDPELQTWCREITEIGLQGAQDRGFPVSLQARDQVCHFVTMCIFTCTGQHASVHLGQLDWYSWVPNAPCTMRLPPPTTKDATLETVMATLPNFHQASLQMSITWQLGRRQPVMVAVGQHEEEYFSGPEPKAVLKKFREELAALDKEIEIRNAKLDMPYEYLRPSVVENSVAI train_WT_idx001250 train +4-androsten-3alpha-ol-17-one Cc1cc([O-])cc(C(=O)O)c1O MSFTEKPAVTKERKEFYSKLESHDLAPLWEVLNEVVTTKPKSNCAPHLWEFEVAKEFLMEAGTLITAKEAERRVLILENPGLKGLSRITTSLYAGLQLILPGEVAPTHRHSQSALRFVVDGGGACTSVDGERTTMQVGDFVITPPWAWHDHVNDSDKPMIWMDGLDLPMVTLFDTSFAEGYGEDIQEITRPNGDSLARYGANMLPVDFKQKGLSSPIFNYPYERSREALEAMKKANEWDPCHGLKMQYINPLDGMAAMPTISSFIQLLPKEFRTQTYRSTDATVFSVIEGQGKTRIGDKVFFWKAKDTFVVPSWYPVEHEASSDAVLFSYSDRVAQQKLGFWRESRN train_WT_idx001252 train +4-androsten-3alpha-ol-17-one O=C(O)c1cc([O-])cc(Br)c1O MSFTEKPAVTKERKEFYSKLESHDLAPLWEVLNEVVTTKPKSNCAPHLWEFEVAKEFLMEAGTLITAKEAERRVLILENPGLKGLSRITTSLYAGLQLILPGEVAPTHRHSQSALRFVVDGGGACTSVDGERTTMQVGDFVITPPWAWHDHVNDSDKPMIWMDGLDLPMVTLFDTSFAEGYGEDIQEITRPNGDSLARYGANMLPVDFKQKGLSSPIFNYPYERSREALEAMKKANEWDPCHGLKMQYINPLDGMAAMPTISSFIQLLPKEFRTQTYRSTDATVFSVIEGQGKTRIGDKVFFWKAKDTFVVPSWYPVEHEASSDAVLFSYSDRVAQQKLGFWRESRN train_WT_idx001253 train +4-androsten-3alpha-ol-17-one O=C(O)c1cc([O-])cc(Br)c1O MNTAPNTQSTSARAAYYRRIDAFALTPLWESLHALVPKTPTTAIEPALWRYAEVRPLLAESGELISAMEAERRVLILENPALRGQSAITQSLYAGLQLILPGEVAPAHRHSQSALRLVLEGETAFTAVDGERIPMTPGDFIITPAHTWHDHGNTGNDAVVWLDGLDIPLVRFFEAGFAEKAEESVQRVSRAEGDSLARYGSNLVPLDSRRDAAQPSRLCHYPYKHTRAALADLARGDADPHYGHALRFNNPETGHSPMPTIGTFIQLLPAGFETRTRRSTDSTIVCCLEGGGTAQVGERTFQFAQNDIFVIPSWSALRLQAGPETVLFSYSDRPVQQALGLWKEERI train_WT_idx001255 train +estrone CC(C)c1cc([O-])cc(C(=O)O)c1O MNTAPNTQSTSARAAYYRRIDAFALTPLWESLHALVPKTPTTAIEPALWRYAEVRPLLAESGELISAMEAERRVLILENPALRGQSAITQSLYAGLQLILPGEVAPAHRHSQSALRLVLEGETAFTAVDGERIPMTPGDFIITPAHTWHDHGNTGNDAVVWLDGLDIPLVRFFEAGFAEKAEESVQRVSRAEGDSLARYGSNLVPLDSRRDAAQPSRLCHYPYKHTRAALADLARGDADPHYGHALRFNNPETGHSPMPTIGTFIQLLPAGFETRTRRSTDSTIVCCLEGGGTAQVGERTFQFAQNDIFVIPSWSALRLQAGPETVLFSYSDRPVQQALGLWKEERI train_WT_idx001256 train +estrone N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MAHAMENSWTISKEYHIDEEVGFALPNPQENLPDFYNDWMFIAKHLPDLIESGQLRERVEKLNMLSIDHLTDHKSQRLARLVLGCITMAYVWGKGHGDVRKVLPRNIAVPYCQLSKKLELPPILVYADCVLANWKKKDPNKPLTYENMDVLFSFRDGDCSKGFFLVSLLVEIAAASAIKVIPTVFKAMQMQERDTLLKALLEIASCLEKALQVFHQIHDHVNPKAFFSVLRIYLSGWKGNPQLSDGLVYEGFWEDPKEFAGGSAGQSSVFQCFDVLLGIQQTAGGGHAAQFLQDMRRYMPPAHRNFLCSLESNPSVREFVLSKGDAGLREAYDACVKALVSLRSYHLQIVTKYILIPASQQPKENKTSEDPSKLEAKGTGGTDLMNFLKTVRSTTEKSLLKEG train_WT_idx001257 train +(1s)-(+)-camphorquinone N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MALSKISPTEGSRRILEDHHIDEDVGFALPHPLVELPDAYSPWVLVARNLPVLIENGQLREEVEKLPTLSTDGLRGHRLQRLAHLALGYITMAYVWNRGDDDVRKVLPRNIAVPYCELSEKLGLPPILSYADCVLANWKKKDPNGPMTYENMDILFSFPGGDCDKGFFLVSLLVEIAASPAIKAIPTVSSAVERQDLKALEKALHDIATSLEKAKEIFKRMRDFVDPDTFFHVLRIYLSGWKCSSKLPEGLLYEGVWDTPKMFSGGSAGQSSIFQSLDVLLGIKHEAGKESPAEFLQEMREYMPPAHRNFLFFLESAPPVREFVISRHNEDLTKAYNECVNGLVSVRKFHLAIVDTYIMKPSKKKPTDGDKSEEPSNVESRGTGGTNPMTFLRSVKDTTEKALLSWP train_WT_idx001258 train +9,10-phenanthroquinone N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MEPQSQSMTLEVPLSLGRYHISEEYGFLLPNPLEALPDHYKPWMEIALRLPHLIENRQLRAHVYRMPLLDCRFLKSYREQRLAHMALAAITMGFVWQEGEGQPQKVLPRSLAIPFVEVSRNLGLPPILVHSDLVLTNWTKRNPEGPLEISNLETIISFPGGESLRGFILVTVLVEKAAVPGLKALVQGMEAIRQHSQDTLLEALQQLRLSIQDITRALAQMHDYVDPDIFYSVIRIFLSGWKDNPAMPVGLVYEGVATEPLKYSGGSAAQSSVLHAFDEFLGIEHCKESVGFLHRMRDYMPPSHKAFLEDLHVAPSLRDYILASGPGDCLMAYNQCVEALGELRSYHINVVARYIISAATRARSRGLTNPSPHALEDRGTGGTAMLSFLKSVREKTMEALLCPGA train_WT_idx001259 train +4-nitroacetophenone N[C@H](Cc1c[nH]c2ccccc12)C(=O)O MALSKISPTEGSRRILEDHHIDEDVGFALPHPLVELPDAYSPWVLVARNLPVLIENGQLREEVEKLPTLSTDGLRGHRLQRLAHLALGYITMAYVWNRGDDDVRKVLPRNIAVPYCELSEKLGLPPILSYADCVLANWKKKDPNGPMTYENMDILFSFPGGDCDKGFFLVSLLVEIAASPAIKAIPTVSSAVERQDLKALEKALHDIATSLEKAKEIFKRMRDFVDPDTFFHVLRIYLSGWKCSSKLPEGLLYEGVWDTPKMFSGGSAGQSSIFQSLDVLLGIKHEAGKESPAEFLQEMREYMPPAHRNFLFFLESAPPVREFVISRHNEDLTKAYNECVNGLVSVRKFHLAIVDTYIMKPSKKKPTDGDKSEEPSNVESRGTGGTNPMTFLRSVKDTTEKALLSWP train_WT_idx001262 train +4-nitroacetophenone N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MRYTPEVSLDEYGVSLQNGFLPHSPPLKTMESPYYWPWEHIVSDLPDHIRFRTIRQAVETLPVLSTSKLQGEPEWRRAYLLLAYLTHAYIWGGEKPKDVLPPAISSPFLEVSSHLELPPCATYAALNLWNYATSDPNADLTDPDLLSVTASFTGTKDEEWFLMISVALEAKGAQLIPLMLDTIHAVSIDDAQLACDSLLALSEGLKELRKLLERMYEKNRPSVFYHQLRPLLAGSKNMASAGLPNGVFYDIGDGQGQWHQYSGGSNAQSSLIQTFDIFLGVEHIATGGMKTNDAVQPRAKNGFMQEMRNYMPGPHRRFLEMLTRVSNVRAYALSHKANSPIRDAYNAAVMSLGVFRDSHIQIVTRYIIMAAKAKPPTNESTQVNLATSTTTHMRDKNEKLTGGIHGTGGTDLIPFLKQTRDTTKATASYD train_WT_idx001264 train +4-nitroacetophenone N[C@H](Cc1c[nH]c2ccccc12)C(=O)O MRYTPEVSLDEYGVSLQNGFLPHSPPLKTMESPYYWPWEHIVSDLPDHIRFRTIRQAVETLPVLSTSKLQGEPEWRRAYLLLAYLTHAYIWGGEKPKDVLPPAISSPFLEVSSHLELPPCATYAALNLWNYATSDPNADLTDPDLLSVTASFTGTKDEEWFLMISVALEAKGAQLIPLMLDTIHAVSIDDAQLACDSLLALSEGLKELRKLLERMYEKNRPSVFYHQLRPLLAGSKNMASAGLPNGVFYDIGDGQGQWHQYSGGSNAQSSLIQTFDIFLGVEHIATGGMKTNDAVQPRAKNGFMQEMRNYMPGPHRRFLEMLTRVSNVRAYALSHKANSPIRDAYNAAVMSLGVFRDSHIQIVTRYIIMAAKAKPPTNESTQVNLATSTTTHMRDKNEKLTGGIHGTGGTDLIPFLKQTRDTTKATASYD train_WT_idx001265 train +nadh N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MALKEKSHLENPRSILEKFHVSEEFGFVLSDPLVELPEYYAPWMKIATELTSLIETKQLHAEVQKLPLLTIDQLQGHRELRLAHLALGFITMGYVWQEGDKNAAKILPKKIAVPFCQISEKLDLPPVLVYADCILANWKKKDPNRPMDLENLDTIVSLPGGDNSKAFFLVSLLVELAAASAVKVIPVIMDALSREDASSLQIALHELTSSVQKTQDAFTLIHDHVDSTCYYETLRIFLSGWKDNPLLPDGLLYEGVWKTPKEFSGGSAAQSTIIQCFDLLLGIQHSSRDEAAANFLKRMRDYMPPAHRDFLQLVASGPTVRPFVLSKGDPDLQKAFDKCVSALVALRNYHLKVVAKYIVWPGQKLQREENQKEGLQKELVALEKGTGGTGFMQFLKTVRDSTRKSLLKEY train_WT_idx001266 train +nadh N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MALLMNPLSNLETYNISEDLGFILEDPLEELPDPYQPWIRLAKNLPSLIDDQQLRDEVKKLPELSICHLQGHKELRLAHLALGCITMGYVWEGGDKDVTQVLPRIIAVPFCEISKKLGLPPIMVYADCVLANWKKKDPSGPMTYDNMETLFAFPGGDCSKGFFLVSLLVERAAASAVKVIPDIFDAIINKNCNVLKEGLRTVSSSLREAEQTFHLVHEYVDPIDFFKILRIYLSGWKGNSLLPEGLKYEGVWNNPRKFSGGSAAQSSIIQCFDALLGIQHGSVHENSSAQFLQEMRDYMPPSHKAFLEAVASGPSVREFILSSKDADLKKIYDECVRALVDLRNYHLKVVAKYIIIPSSQLKNNANRKEVKEDEEKGTGGTDLMSFLKSVRDTTKKACL train_WT_idx001267 train +nadh N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MELDKEEPEKPLPFTLRRFCISEDFGFLLPNPLTELPDDYRPWMEIASNLPQLIESCQLRARVDKMPLLSCQSLKSYREQHLAHLVLSFITMGYVWQGGEKNTVQVLPRNLALPFVEVSQSLGLPAILVHSDFVLVNWKKKNPDGPLEIGNLDTIVSLPGGDSLKGFILVTWLVEKAAVPGIKALVQAVNAILQSKEDSLCQAMQQLAGSIDEMTWALRQMHDYVDPAIFYAVIRIFLSGWKDNSAMPEGLIYEGISAEPLKYSGGSAAQSTALQVFDELLGIHHNKQSAAFLHRMRNYMPPLHKAFIEEIRAAPSLRQHILSSENSQLYGAYNKCVTALVELRTHHIIIVTKYIITAAANAKANRGKPDQQLGHLPGPPQSLEKRGTGGSGILSFLKSVRDTTKEAMINRGI train_WT_idx001268 train +nadh N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O METQNMNLKKPMLFTLEKFHISEDYGFILPDPLQELSHYYMPWMEIASNLPLMIENHELRVRVDTMPLLSCHFLKGHREQYLAHLLLSCITMGYVWQEGEKHIPKVLPRNLALPFVEISRTLGLPPILVHSDLVLTNWKKKDPNGPLEIRNLDTIVSFPGGESLKGFVLVTLLVEKAAVPGIKALVKAINAILQSNEDVLLQALQQLRTSIDEMAKALRQMHDYVDPAIFYAVIRIFLSGWQDNPAIPDGLIYEGVSEEPLKYSGGSAAQSTVFHAFDELLGVCHSKESTTFLHRMREYMPPSHRAFLEEIHSAPSLKEFILSSRSCLLHEAYNQCVKALAELRSHHINIVAKYLLTGAAKAKDGGLDCLTGPPQALAEKGTGGTVVFSFLKSVRNTTLEGIID train_WT_idx001269 train +nadh N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MENQDINPKEFYVSEQYGFILQDPLEKLPEYYKPWMTIAGDLCNLIKNKQIREAVRQMPELSLKYLSGHREQRLARLILGHIVMGYVWQDGEQGAVKVLPRCLAVPYFTLSEVLGMPPILVHADLVLANWRRKNPHGPLTMENLTTIVSLPGGDSLQGFALVTLMVEVAAIPGVQAVCQAVNSLVCQDEPRLLQALKDLTESINRMSDALKLMHDYVDSDIFYNTIRLFLSGWKDNPSMPEGLRYEGVAETPFSFSGGSAAQSSVFQAFDELLGIKHRSDSADFLLRMREYMPPAHRHFVERIGKAPSLPGYVQESGDPELLSAFNECVLSLTDFRSLHIRIVCKYVSAAGNRSKMLGKMEQHLHERGTGGSNIMSFLKNVRGTCKEGVLNNDTQEDC train_WT_idx001270 train +nadh OCCc1c[nH]c2ccccc12 MAHAMENSWTISKEYHIDEEVGFALPNPQENLPDFYNDWMFIAKHLPDLIESGQLRERVEKLNMLSIDHLTDHKSQRLARLVLGCITMAYVWGKGHGDVRKVLPRNIAVPYCQLSKKLELPPILVYADCVLANWKKKDPNKPLTYENMDVLFSFRDGDCSKGFFLVSLLVEIAAASAIKVIPTVFKAMQMQERDTLLKALLEIASCLEKALQVFHQIHDHVNPKAFFSVLRIYLSGWKGNPQLSDGLVYEGFWEDPKEFAGGSAGQSSVFQCFDVLLGIQQTAGGGHAAQFLQDMRRYMPPAHRNFLCSLESNPSVREFVLSKGDAGLREAYDACVKALVSLRSYHLQIVTKYILIPASQQPKENKTSEDPSKLEAKGTGGTDLMNFLKTVRSTTEKSLLKEG train_WT_idx001271 train +nadh O=O MAHAMENSWTISKEYHIDEEVGFALPNPQENLPDFYNDWMFIAKHLPDLIESGQLRERVEKLNMLSIDHLTDHKSQRLARLVLGCITMAYVWGKGHGDVRKVLPRNIAVPYCQLSKKLELPPILVYADCVLANWKKKDPNKPLTYENMDVLFSFRDGDCSKGFFLVSLLVEIAAASAIKVIPTVFKAMQMQERDTLLKALLEIASCLEKALQVFHQIHDHVNPKAFFSVLRIYLSGWKGNPQLSDGLVYEGFWEDPKEFAGGSAGQSSVFQCFDVLLGIQQTAGGGHAAQFLQDMRRYMPPAHRNFLCSLESNPSVREFVLSKGDAGLREAYDACVKALVSLRSYHLQIVTKYILIPASQQPKENKTSEDPSKLEAKGTGGTDLMNFLKTVRSTTEKSLLKEG train_WT_idx001272 train +nadh N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MEPHRPNVKTAVPLSLESYHISEEYGFLLPDSLKELPDHYRPWMEIANKLPQLIDAHQLQAHVDKMPLLSCQFLKGHREQRLAHLVLSFLTMGYVWQEGEAQPAEVLPRNLALPFVEVSRNLGLPPILVHSDLVLTNWTKKDPDGFLEIGNLETIISFPGGESLHGFILVTALVEKEAVPGIKALVQATNAILQPNQEALLQALQRLRLSIQDITKTLGQMHDYVDPDIFYAGIRIFLSGWKDNPAMPAGLMYEGVSQEPLKYSGGSAAQSTVLHAFDEFLGIRHSKESGDFLYRMRDYMPPSHKAFIEDIHSAPSLRDYILSSGQDHLLTAYNQCVQALAELRSYHITMVTKYLITAAAKAKHGKPNHLPGPPQALKDRGTGGTAVMSFLKSVRDKTLESILHPRG train_WT_idx001273 train +d-xylose COc1ccc2[nH]cc(CC(N)C(=O)O)c2c1 MEPHRPNVKTAVPLSLESYHISEEYGFLLPDSLKELPDHYRPWMEIANKLPQLIDAHQLQAHVDKMPLLSCQFLKGHREQRLAHLVLSFLTMGYVWQEGEAQPAEVLPRNLALPFVEVSRNLGLPPILVHSDLVLTNWTKKDPDGFLEIGNLETIISFPGGESLHGFILVTALVEKEAVPGIKALVQATNAILQPNQEALLQALQRLRLSIQDITKTLGQMHDYVDPDIFYAGIRIFLSGWKDNPAMPAGLMYEGVSQEPLKYSGGSAAQSTVLHAFDEFLGIRHSKESGDFLYRMRDYMPPSHKAFIEDIHSAPSLRDYILSSGQDHLLTAYNQCVQALAELRSYHITMVTKYLITAAAKAKHGKPNHLPGPPQALKDRGTGGTAVMSFLKSVRDKTLESILHPRG train_WT_idx001274 train +d-xylose Cc1ccc2[nH]cc(CC(N)C(=O)O)c2c1 MEPHRPNVKTAVPLSLESYHISEEYGFLLPDSLKELPDHYRPWMEIANKLPQLIDAHQLQAHVDKMPLLSCQFLKGHREQRLAHLVLSFLTMGYVWQEGEAQPAEVLPRNLALPFVEVSRNLGLPPILVHSDLVLTNWTKKDPDGFLEIGNLETIISFPGGESLHGFILVTALVEKEAVPGIKALVQATNAILQPNQEALLQALQRLRLSIQDITKTLGQMHDYVDPDIFYAGIRIFLSGWKDNPAMPAGLMYEGVSQEPLKYSGGSAAQSTVLHAFDEFLGIRHSKESGDFLYRMRDYMPPSHKAFIEDIHSAPSLRDYILSSGQDHLLTAYNQCVQALAELRSYHITMVTKYLITAAAKAKHGKPNHLPGPPQALKDRGTGGTAVMSFLKSVRDKTLESILHPRG train_WT_idx001275 train +d-xylose Cn1cc(C[C@@H](N)C(=O)O)c2ccccc21 MEPHRPNVKTAVPLSLESYHISEEYGFLLPDSLKELPDHYRPWMEIANKLPQLIDAHQLQAHVDKMPLLSCQFLKGHREQRLAHLVLSFLTMGYVWQEGEAQPAEVLPRNLALPFVEVSRNLGLPPILVHSDLVLTNWTKKDPDGFLEIGNLETIISFPGGESLHGFILVTALVEKEAVPGIKALVQATNAILQPNQEALLQALQRLRLSIQDITKTLGQMHDYVDPDIFYAGIRIFLSGWKDNPAMPAGLMYEGVSQEPLKYSGGSAAQSTVLHAFDEFLGIRHSKESGDFLYRMRDYMPPSHKAFIEDIHSAPSLRDYILSSGQDHLLTAYNQCVQALAELRSYHITMVTKYLITAAAKAKHGKPNHLPGPPQALKDRGTGGTAVMSFLKSVRDKTLESILHPRG train_WT_idx001278 train +nadph N[C@H](Cc1c[nH]c2ccccc12)C(=O)O MEPHRPNVKTAVPLSLESYHISEEYGFLLPDSLKELPDHYRPWMEIANKLPQLIDAHQLQAHVDKMPLLSCQFLKGHREQRLAHLVLSFLTMGYVWQEGEAQPAEVLPRNLALPFVEVSRNLGLPPILVHSDLVLTNWTKKDPDGFLEIGNLETIISFPGGESLHGFILVTALVEKEAVPGIKALVQATNAILQPNQEALLQALQRLRLSIQDITKTLGQMHDYVDPDIFYAGIRIFLSGWKDNPAMPAGLMYEGVSQEPLKYSGGSAAQSTVLHAFDEFLGIRHSKESGDFLYRMRDYMPPSHKAFIEDIHSAPSLRDYILSSGQDHLLTAYNQCVQALAELRSYHITMVTKYLITAAAKAKHGKPNHLPGPPQALKDRGTGGTAVMSFLKSVRDKTLESILHPRG train_WT_idx001279 train +nadph N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MQEGTFFYSSKSGGSFGKTMETSNNHGPKQLPFTLKRFHISEEYGFILPNPLQELPPFYGPWMEIARQLPDLIEDHELRSCVDKMPLLSSQYLQGYRELVLAHLVLSSITMGYVWQEGEKGVAKILPRNLAIPFWEISQTLGVPPILLHMDFILVNWKKKDPYGNLDPIVHLPGGEASRGFMLISFLVENAAAPGIKAVAQAINGLLLFDNNMLEEALRELTNTFKAMMTTLKKIHDHVDPAVFYGVTRIFFSGWKDSPVLPDGLIYEGVSEKPLLYSGGSAAQSTTLHAFDELLGIQHCKESTAFLQRMREYMPRDHRAFIEEMQSLPPLRCHVVSCGSAVLRSAYNECVAALSELRTYHLTVVTKYVIIASHKAKGKPSAPGSVHTLSFLDETGTGGSRIASFLKSTRDAARKAVIMS train_WT_idx001281 train +nadph N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MPGSIQLSDYHVSRDTGFLLENPQEYLPDYFEPWNRVAKRMPDLVSRHSMREAVEEMPLLDHSRLTGYRQKRLAHMQLVLITSGYLWQEGDAGVVQRLPECVAVPLWHVSNKLGLKPVICHPDMCLANWKYTEDQRDIEVIYTVPGGSSSVWFFKVTCFVEMAFAKGLQSVQEVLDGVMEDDNVKVTSGLTGMTITVGNMQSAMKRMHEHLSVPTFYNTVRPYLCGWGGPSSPLPNGLIFEGVSEKPFQVIGGSTAQSTTLQLMDILLGVTHSPDKQAFLNEMRNYMPPGHRQLLLDVMDMPRKLTCMVADSEDSELTTAYSKCLAAVTQFRSYHIQMVTKYVVSASKKGSRENSYLANMGTGGTDLLPFLKALRDDTKKAVNQQ train_WT_idx001282 train +nadph Cc1ccc2[nH]cc(CC(N)C(=O)O)c2c1 MAHAMENSWTISKEYHIDEEVGFALPNPQENLPDFYNDWMFIAKHLPDLIESGQLRERVEKLNMLSIDHLTDHKSQRLARLVLGCITMAYVWGKGHGDVRKVLPRNIAVPYCQLSKKLELPPILVYADCVLANWKKKDPNKPLTYENMDVLFSFRDGDCSKGFFLVSLLVEIAAASAIKVIPTVFKAMQMQERDTLLKALLEIASCLEKALQVFHQIHDHVNPKAFFSVLRIYLSGWKGNPQLSDGLVYEGFWEDPKEFAGGSAGQSSVFQCFDVLLGIQQTAGGGHAAQFLQDMRRYMPPAHRNFLCSLESNPSVREFVLSKGDAGLREAYDACVKALVSLRSYHLQIVTKYILIPASQQPKENKTSEDPSKLEAKGTGGTDLMNFLKTVRSTTEKSLLKEG train_WT_idx001283 train +nadph N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O MAHAMENSWTISKEYHIDEEVGFALPNPQENLPDFYNDWMFIAKHLPDLIESGQLRERVEKLNMLSIDHLTDHKSQRLARLVLGCITMAYVWGKGHGDVRKVLPRNIAVPYCQLSKKLELPPILVYADCVLANWKKKDPNKPLTYENMDVLFSFRDGDCSKGFFLVSLLVEIAAASAIKVIPTVFKAMQMQERDTLLKALLEIASCLEKALQVFHQIHDHVNPKAFFSVLRIYLSGWKGNPQLSDGLVYEGFWEDPKEFAGGSAGQSSVFQCFDVLLGIQQTAGGGHAAQFLQDMRRYMPPAHRNFLCSLESNPSVREFVLSKGDAGLREAYDACVKALVSLRSYHLQIVTKYILIPASQQPKENKTSEDPSKLEAKGTGGTDLMNFLKTVRSTTEKSLLKEG train_WT_idx001284 train +nadph Nc1c(O)cccc1C(=O)O MLTYGAPFNFPRWIDEHAHLLKPPVGNRQVWQDSDFIVTVVGGPNHRTDYHDDPLEEFFYQLRGNAYLNLWVDGRRERADLKEGDIFLLPPHVRHSPQRPEAGSACLVIERQRPAGMLDGFEWYCDACGHLVHRVEVQLKSIVTDLPPLFESFYASEDKRRCPHCGQVHPGRAA train_WT_idx001285 train +nadph CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1 MDIIFGRNRKEQLEPVRAKVTGKIPAWLQGTLLRNGPGMHTVGESRYNHWFDGLALLHSFTIRDGEVYYRSKYLRSDTYNTNIEANRIVVSEFGTMAYPDPCKNIFSKAFSYLSHTIPDFTDNCLINIMKCGEDFYATSETNYIRKINPQTLETLEKVDYRKYVAVNLATSHPHYDEAGNVLNMGTSIVEKGKTKYVIFKIPATVPEGKKQGKSPWKHTEVFCSIPSRSLLSPSYYHSFGVTENYVIFLEQPFRLDILKMATAYIRRMSWASCLAFHREEKTYIHIIDQRTRQPVQTKFYTDAMVVFHHVNAYEEDGCIVFDVIAYEDNSLYQLFYLANLNQDFKENSRLTSVPTLRRFAVPLHVDKNAEVGTNLIKVASTTATALKEEDGQVYCQPEFLYEGLELPRVNYAHNGKQYRYVFATGVQWSPIPTKIIKYDILTKSSLKWREDDCWPAEPLFVPAPGAKDEDDGVILSAIVSTDPQKLPFLLILDAKSFTELARASVDVDMHMDLHGLFITDMDWDTKKQAASEEQRDRASDCHGAPLT train_WT_idx001286 train +nadph CCC[N+](=O)[O-] MHFPGHSSKKEESAQAALTKLNSWFPTTKNPVIISAPMYLIANGTLAAEVSKAGGIGFVAGGSDFRPGSSHLTALSTELASARSRLGLTDRPLTPLPGIGVGLILTHTISVPYVTDTVLPILIEHSPQAVWLFANDPDFEASSEPGAKGTAKQIIEALHASGFVVFFQVGTVKDARKAAADGADVIVAQGIDAGGHQLATGSGIVSLVPEVRDMLDREFKEREVVVVAAGGVADGRGVVGALGLGAEGVVLGTRFTVAVEASTPEFRRKVILETNDGGLNTVKSHFHDQINCNTIWHNVYDGRAVRNASYDDHAAGVPFEENHKKFKEAASSGDNSRAVTWSGTAVGLIKDQRPAGDIVRELREEAKERIKKIQAFAA train_WT_idx001288 train +nadph CCCC[N+](=O)[O-] MHFPGHSSKKEESAQAALTKLNSWFPTTKNPVIISAPMYLIANGTLAAEVSKAGGIGFVAGGSDFRPGSSHLTALSTELASARSRLGLTDRPLTPLPGIGVGLILTHTISVPYVTDTVLPILIEHSPQAVWLFANDPDFEASSEPGAKGTAKQIIEALHASGFVVFFQVGTVKDARKAAADGADVIVAQGIDAGGHQLATGSGIVSLVPEVRDMLDREFKEREVVVVAAGGVADGRGVVGALGLGAEGVVLGTRFTVAVEASTPEFRRKVILETNDGGLNTVKSHFHDQINCNTIWHNVYDGRAVRNASYDDHAAGVPFEENHKKFKEAASSGDNSRAVTWSGTAVGLIKDQRPAGDIVRELREEAKERIKKIQAFAA train_WT_idx001289 train +nadph CCCCCC[N+](=O)[O-] MHFPGHSSKKEESAQAALTKLNSWFPTTKNPVIISAPMYLIANGTLAAEVSKAGGIGFVAGGSDFRPGSSHLTALSTELASARSRLGLTDRPLTPLPGIGVGLILTHTISVPYVTDTVLPILIEHSPQAVWLFANDPDFEASSEPGAKGTAKQIIEALHASGFVVFFQVGTVKDARKAAADGADVIVAQGIDAGGHQLATGSGIVSLVPEVRDMLDREFKEREVVVVAAGGVADGRGVVGALGLGAEGVVLGTRFTVAVEASTPEFRRKVILETNDGGLNTVKSHFHDQINCNTIWHNVYDGRAVRNASYDDHAAGVPFEENHKKFKEAASSGDNSRAVTWSGTAVGLIKDQRPAGDIVRELREEAKERIKKIQAFAA train_WT_idx001290 train +nadph N=C(O)Cc1c[nH]c2ccccc12 MYDHFNSPSIDILYDYGPFLKKCEMTGGIGSYSAGTPTPRVAIVGAGISGLVAATELLRAGVKDVVLYESRDRIGGRVWSQVFDQTRPRYIAEMGAMRFPPSATGLFHYLKKFGISTSTTFPDPGVVDTELHYRGKRYHWPAGKKPPELFRRVYEGWQSLLSEGYLLEGGSLVAPLDITAMLKSGRLEEAAIAWQGWLNVFRDCSFYNAIVCIFTGRHPPGGDRWARPEDFELFGSLGIGSGGFLPVFQAGFTEILRMVINGYQSDQRLIPDGISSLAARLADQSFDGKALRDRVCFSRVGRISREAEKIIIQTEAGEQRVFDRVIVTSSNRAMQMIHCLTDSESFLSRDVARAVRETHLTGSSKLFILTRTKFWIKNKLPTTIQSDGLVRGVYCLDYQPDEPEGHGVVLLSYTWEDDAQKMLAMPDKKTRCQVLVDDLAAIHPTFASYLLPVDGDYERYVLHHDWLTDPHSAGAFKLNYPGEDVYSQRLFFQPMTANSPNKDTGLYLAGCSCSFAGGWIEGAVQTALNSACAVLRSTGGQLSKGNPLDCINASYRY train_WT_idx001292 train +nadph O=C(O)C(=O)Cc1c[nH]c2ccccc12 MYDHFNSPSIDILYDYGPFLKKCEMTGGIGSYSAGTPTPRVAIVGAGISGLVAATELLRAGVKDVVLYESRDRIGGRVWSQVFDQTRPRYIAEMGAMRFPPSATGLFHYLKKFGISTSTTFPDPGVVDTELHYRGKRYHWPAGKKPPELFRRVYEGWQSLLSEGYLLEGGSLVAPLDITAMLKSGRLEEAAIAWQGWLNVFRDCSFYNAIVCIFTGRHPPGGDRWARPEDFELFGSLGIGSGGFLPVFQAGFTEILRMVINGYQSDQRLIPDGISSLAARLADQSFDGKALRDRVCFSRVGRISREAEKIIIQTEAGEQRVFDRVIVTSSNRAMQMIHCLTDSESFLSRDVARAVRETHLTGSSKLFILTRTKFWIKNKLPTTIQSDGLVRGVYCLDYQPDEPEGHGVVLLSYTWEDDAQKMLAMPDKKTRCQVLVDDLAAIHPTFASYLLPVDGDYERYVLHHDWLTDPHSAGAFKLNYPGEDVYSQRLFFQPMTANSPNKDTGLYLAGCSCSFAGGWIEGAVQTALNSACAVLRSTGGQLSKGNPLDCINASYRY train_WT_idx001293 train +nadph N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MYDHFNSPSIDILYDYGPFLKKCEMTGGIGSYSAGTPTPRVAIVGAGISGLVAATELLRAGVKDVVLYESRDRIGGRVWSQVFDQTRPRYIAEMGAMRFPPSATGLFHYLKKFGISTSTTFPDPGVVDTELHYRGKRYHWPAGKKPPELFRRVYEGWQSLLSEGYLLEGGSLVAPLDITAMLKSGRLEEAAIAWQGWLNVFRDCSFYNAIVCIFTGRHPPGGDRWARPEDFELFGSLGIGSGGFLPVFQAGFTEILRMVINGYQSDQRLIPDGISSLAARLADQSFDGKALRDRVCFSRVGRISREAEKIIIQTEAGEQRVFDRVIVTSSNRAMQMIHCLTDSESFLSRDVARAVRETHLTGSSKLFILTRTKFWIKNKLPTTIQSDGLVRGVYCLDYQPDEPEGHGVVLLSYTWEDDAQKMLAMPDKKTRCQVLVDDLAAIHPTFASYLLPVDGDYERYVLHHDWLTDPHSAGAFKLNYPGEDVYSQRLFFQPMTANSPNKDTGLYLAGCSCSFAGGWIEGAVQTALNSACAVLRSTGGQLSKGNPLDCINASYRY train_WT_idx001294 train +nadph N[C@@H](Cc1ccccc1)C(=O)O MYDHFNSPSIDILYDYGPFLKKCEMTGGIGSYSAGTPTPRVAIVGAGISGLVAATELLRAGVKDVVLYESRDRIGGRVWSQVFDQTRPRYIAEMGAMRFPPSATGLFHYLKKFGISTSTTFPDPGVVDTELHYRGKRYHWPAGKKPPELFRRVYEGWQSLLSEGYLLEGGSLVAPLDITAMLKSGRLEEAAIAWQGWLNVFRDCSFYNAIVCIFTGRHPPGGDRWARPEDFELFGSLGIGSGGFLPVFQAGFTEILRMVINGYQSDQRLIPDGISSLAARLADQSFDGKALRDRVCFSRVGRISREAEKIIIQTEAGEQRVFDRVIVTSSNRAMQMIHCLTDSESFLSRDVARAVRETHLTGSSKLFILTRTKFWIKNKLPTTIQSDGLVRGVYCLDYQPDEPEGHGVVLLSYTWEDDAQKMLAMPDKKTRCQVLVDDLAAIHPTFASYLLPVDGDYERYVLHHDWLTDPHSAGAFKLNYPGEDVYSQRLFFQPMTANSPNKDTGLYLAGCSCSFAGGWIEGAVQTALNSACAVLRSTGGQLSKGNPLDCINASYRY train_WT_idx001295 train +nadph O=O MYDHFNSPSIDILYDYGPFLKKCEMTGGIGSYSAGTPTPRVAIVGAGISGLVAATELLRAGVKDVVLYESRDRIGGRVWSQVFDQTRPRYIAEMGAMRFPPSATGLFHYLKKFGISTSTTFPDPGVVDTELHYRGKRYHWPAGKKPPELFRRVYEGWQSLLSEGYLLEGGSLVAPLDITAMLKSGRLEEAAIAWQGWLNVFRDCSFYNAIVCIFTGRHPPGGDRWARPEDFELFGSLGIGSGGFLPVFQAGFTEILRMVINGYQSDQRLIPDGISSLAARLADQSFDGKALRDRVCFSRVGRISREAEKIIIQTEAGEQRVFDRVIVTSSNRAMQMIHCLTDSESFLSRDVARAVRETHLTGSSKLFILTRTKFWIKNKLPTTIQSDGLVRGVYCLDYQPDEPEGHGVVLLSYTWEDDAQKMLAMPDKKTRCQVLVDDLAAIHPTFASYLLPVDGDYERYVLHHDWLTDPHSAGAFKLNYPGEDVYSQRLFFQPMTANSPNKDTGLYLAGCSCSFAGGWIEGAVQTALNSACAVLRSTGGQLSKGNPLDCINASYRY train_WT_idx001296 train +nadph N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1 MEDAKNIKKGPAPFYPLEDGTAGEQLHKAMKRYALVPGTIAFTDAHIEVNITYAEYFEMSVRLAEAMKRYGLNTNHRIVVCSENSLQFFMPVLGALFIGVAVAPANDIYNERELLNSMNISQPTVVFVSKKGLQKILNVQKKLPIIQKIIIMDSKTDYQGFQSMYTFVTSHLPPGFNEYDFVPESFDRDKTIALIMNSSGSTGLPKGVALPHRTACVRFSHARDPIFGNQIIPDTAILSVVPFHHGFGMFTTLGYLICGFRVVLMYRFEEELFLRSLQDYKIQSALLVPTLFSFFAKSTLIDKYDLSNLHEIASGGAPLSKEVGEAVAKRFHLPGIRQGYGLTETTSAILITPEGDDKPGAVGKVVPFFEAKVVDLDTGKTLGVNQRGELCVRGPMIMSGYVNNPEATNALIDKDGWLHSGDIAYWDEDEHFFIVDRLKSLIKYKGYQVAPAELESILLQHPNIFDAGVAGLPDDDAGELPAAVVVLEHGKTMTEKEIVDYVASQVTTAKKLRGGVVFVDEVPKGLTGKLDARKIREILIKAKKGGKSKL train_WT_idx001297 train +nadph OC1C(O)C(O)C(O)C(O)C1O MKDPDPSQVYRPDMDPEAAKDKGSFRNYTSGPLLDRVFRTYKLMHTWQTVDFVRKKHAQFGGFSYKRMTVLEAVDMLDGLVDESDPDVDFPNSFHAFQTAEGIRKAHPDKDWFHLVGLLHDLGKVLVLAGEPQWAVVGDTFPVGCRPQASVVFCDSTFQDNPDLQDPVYSTELGMYQPHCGLENALMSWGHDEYMYQMMKFNKFSLPGEAFYIIRFHSFYPWHTGGDYRQLCNEQDLAMLPWVQEFNKFDLYTKGSDMPDVDELRPYYQGLIDKYCPGVLCW train_WT_idx001298 train +nadph O=C(O)CCC(=O)C(=O)O MSERLSITPLGPYIGAQISGADLTRPLSDNQFEQLYHAVLRHQVVFLRDQAITPQQQRALAQRFGELHIHPVYPHAEGVDEIIVLDTHNDNPPDNDNWHTDVTFIETPPAGAILAAKELPSTGGDTLWTSGIAAYEALSVPFRQLLSGLRAEHDFRKSFPEYKYRKTEEEHQRWREAVAKNPPLLHPVVRTHPVSGKQALFVNEGFTTRIVDVSEKESEALLSFLFAHITKPEFQVRWRWQPNDIAIWDNRVTQHYANADYLPQRRIMHRATILGDKPFYRAG train_WT_idx001299 train +nadph COC1=CC=C2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5 MEKAKLMKLGNGMEIPSVQELAKLTLAEIPSRYVCANENLLLPMGASVINDHETIPVIDIENLLSPEPIIGKLELDRLHFACKEWGFFQVVNHGVDASLVDSVKSEIQGFFNLSMDEKTKYEQEDGDVEGFGQGFIESEDQTLDWADIFMMFTLPLHLRKPHLFSKLPVPLRETIESYSSEMKKLSMVLFNKMEKALQVQAAEIKGMSEVFIDGTQAMRMNYYPPCPQPNLAIGLTSHSDFGGLTILLQINEVEGLQIKREGTWIAVKPLPNAFVVNVGDILEIMTNGIYHSVDHRAVVNSTNERLSIATFHDPSLESVIGPISSLITPETPALFKSGSTYGDLVEECKTRKLDGKSFLDSMRI train_WT_idx001300 train +nadph O=C1O[C@H]([C@@H](O)CO)C([O-])=C1O MEKAKLMKLGNGMEIPSVQELAKLTLAEIPSRYVCANENLLLPMGASVINDHETIPVIDIENLLSPEPIIGKLELDRLHFACKEWGFFQVVNHGVDASLVDSVKSEIQGFFNLSMDEKTKYEQEDGDVEGFGQGFIESEDQTLDWADIFMMFTLPLHLRKPHLFSKLPVPLRETIESYSSEMKKLSMVLFNKMEKALQVQAAEIKGMSEVFIDGTQAMRMNYYPPCPQPNLAIGLTSHSDFGGLTILLQINEVEGLQIKREGTWIAVKPLPNAFVVNVGDILEIMTNGIYHSVDHRAVVNSTNERLSIATFHDPSLESVIGPISSLITPETPALFKSGSTYGDLVEECKTRKLDGKSFLDSMRI train_WT_idx001301 train +nadph O=C(O)CCC(=O)C(=O)O MEKAKLMKLGNGMEIPSVQELAKLTLAEIPSRYVCANENLLLPMGASVINDHETIPVIDIENLLSPEPIIGKLELDRLHFACKEWGFFQVVNHGVDASLVDSVKSEIQGFFNLSMDEKTKYEQEDGDVEGFGQGFIESEDQTLDWADIFMMFTLPLHLRKPHLFSKLPVPLRETIESYSSEMKKLSMVLFNKMEKALQVQAAEIKGMSEVFIDGTQAMRMNYYPPCPQPNLAIGLTSHSDFGGLTILLQINEVEGLQIKREGTWIAVKPLPNAFVVNVGDILEIMTNGIYHSVDHRAVVNSTNERLSIATFHDPSLESVIGPISSLITPETPALFKSGSTYGDLVEECKTRKLDGKSFLDSMRI train_WT_idx001302 train +nadph O=C(O)CCC(=O)C(=O)O METPILIKLGNGLSIPSVQELAKLTLAEIPSRYTCTGESPLNNIGASVTDDETVPVIDLQNLLSPEPVVGKLELDKLHSACKEWGFFQLVNHGVDALLMDNIKSEIKGFFNLPMNEKTKYGQQDGDFEGFGQPYIESEDQRLDWTEVFSMLSLPLHLRKPHLFPELPLPFRETLESYLSKMKKLSTVVFEMLEKSLQLVEIKGMTDLFEDGLQTMRMNYYPPCPRPELVLGLTSHSDFSGLTILLQLNEVEGLQIRKEERWISIKPLPDAFIVNVGDILEIMTNGIYRSVEHRAVVNSTKERLSIATFHDSKLESEIGPISSLVTPETPALFKRGRYEDILKENLSRKLDGKSFLDYMRM train_WT_idx001303 train +nadph COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341 METPILIKLGNGLSIPSVQELAKLTLAEIPSRYTCTGESPLNNIGASVTDDETVPVIDLQNLLSPEPVVGKLELDKLHSACKEWGFFQLVNHGVDALLMDNIKSEIKGFFNLPMNEKTKYGQQDGDFEGFGQPYIESEDQRLDWTEVFSMLSLPLHLRKPHLFPELPLPFRETLESYLSKMKKLSTVVFEMLEKSLQLVEIKGMTDLFEDGLQTMRMNYYPPCPRPELVLGLTSHSDFSGLTILLQLNEVEGLQIRKEERWISIKPLPDAFIVNVGDILEIMTNGIYRSVEHRAVVNSTKERLSIATFHDSKLESEIGPISSLVTPETPALFKRGRYEDILKENLSRKLDGKSFLDYMRM train_WT_idx001304 train +nadph Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C MLDAQTIATVKATIPLLVETGPKLTAHFYDRMFTHNPELKEIFNMSNQRNGDQREALFNAIAAYASNIENLPALLPAVEKIAQKHTSFQIKPEQYNIVGEHLLATLDEMFSPGQEVLDAWGKAYGVLANVFINREAEIYNENASKAGGWEGTRDFRIVAKTPRSALITSFELEPVDGGAVAEYRPGQYLGVWLKPEGFPHQEIRQYSLTRKPDGKGYRIAVKREEGGQVSNWLHNHANVGDVVKLVAPAGDFFMAVADDTPVTLISAGVGQTPMLAMLDTLAKAGHTAQVNWFHAAENGDVHAFADEVKELGQSLPRFTAHTWYRQPSEADRAKGQFDSEGLMDLSKLEGAFSDPTMQFYLCGPVGFMQFTAKQLVDLGVKQENIHYECFGPHKVL train_WT_idx001306 train +nadph [N]=O MLAEKTRSIIKATVPVLEQQGTVITRTFYKNMLTEHTELLNIFNRTNQKVGAQPNALATTVLAAAKNIDDLSVLMDHVKQIGHKHRALQIKPEHYPIVGEYLLKAIKEVLGDAATPEIINAWGEAYQAIADIFITVEKKMYEEALWPGWKPFDITAKEYVASDIVEFTVKPKFGSGIELESLPITPGQYITVNTHPIRQENQYDALRHYSLCSASTKNGLRFAVKMEAARENFPAGLVSEYLHKDAKVGDEIKLSAPAGDFAINKELIHQNEVPLVLLSSGVGVTPLLAMLEEQVKCNPNRPIYWIQSSYDEKTQAFKKHVDELLAECANVDKIIVHTDTEPLINAAFLKEKSPAHADVYTCGSLAFMQAMIGHLKELEHRDDMIHYEPFGPKMSTVQV train_WT_idx001307 train +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MLAEKTRSIIKATVPVLEQQGTVITRTFYKNMLTEHTELLNIFNRTNQKVGAQPNALATTVLAAAKNIDDLSVLMDHVKQIGHKHRALQIKPEHYPIVGEYLLKAIKEVLGDAATPEIINAWGEAYQAIADIFITVEKKMYEEALWPGWKPFDITAKEYVASDIVEFTVKPKFGSGIELESLPITPGQYITVNTHPIRQENQYDALRHYSLCSASTKNGLRFAVKMEAARENFPAGLVSEYLHKDAKVGDEIKLSAPAGDFAINKELIHQNEVPLVLLSSGVGVTPLLAMLEEQVKCNPNRPIYWIQSSYDEKTQAFKKHVDELLAECANVDKIIVHTDTEPLINAAFLKEKSPAHADVYTCGSLAFMQAMIGHLKELEHRDDMIHYEPFGPKMSTVQV train_WT_idx001309 train +nadph Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C MLTQKTKDIVKATAPVLAEHGYDIIKCFYQRMFEAHPELKNVFNMAHQEQGQQQQALARAVYAYAENIEDPNSLMAVLKNIANKHASLGVKPEQYPIVGEHLLAAIKEVLGNAATDDIISAWAQAYGNLADVLMGMESELYERSAEQPGGWKGWRTFVIREKRPESDVITSFILEPADGGPVVNFEPGQYTSVAIDVPALGLQQIRQYSLSDMPNGRSYRISVKREGGGPQPPGYVSNLLHDHVNVGDQVKLAAPYGSFHIDVDAKTPIVLISGGVGLTPMVSMLKVALQAPPRQVVFVHGARNSAVHAMRDRLREAAKTYENLDLFVFYDQPLPEDVQGRDYDYPGLVDVKQIEKSILLPDADYYICGPIPFMRMQHDALKNLGIHEARIHYEVFGPDLFAE train_WT_idx001310 train +nadph [N]=O MLTQKTKDIVKATAPVLAEHGYDIIKCFYQRMFEAHPELKNVFNMAHQEQGQQQQALARAVYAYAENIEDPNSLMAVLKNIANKHASLGVKPEQYPIVGEHLLAAIKEVLGNAATDDIISAWAQAYGNLADVLMGMESELYERSAEQPGGWKGWRTFVIREKRPESDVITSFILEPADGGPVVNFEPGQYTSVAIDVPALGLQQIRQYSLSDMPNGRSYRISVKREGGGPQPPGYVSNLLHDHVNVGDQVKLAAPYGSFHIDVDAKTPIVLISGGVGLTPMVSMLKVALQAPPRQVVFVHGARNSAVHAMRDRLREAAKTYENLDLFVFYDQPLPEDVQGRDYDYPGLVDVKQIEKSILLPDADYYICGPIPFMRMQHDALKNLGIHEARIHYEVFGPDLFAE train_WT_idx001312 train +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSPTTDRIAVVGGSISGLTAALMLRDAGVDVDVYERSPQPLSGFGTGIVVQPELVHYLLEQGVELDSISVPSSSMEYVDALTGERVGSVPADWRFTSYDSIYGGLYELFGPERYHTSKCLVGLSQDSETVQMRFSDGTKAEANWVIGADGGASVVRKRLLGIEPTYAGYVTWRGVLQPGEVADDVWNYFNDKFTYGLLDDGHLIAYPIPGRENAESPRLNFQWYWNVAEGPDLDELMTDVRGIRLPTSVHNNSLNPHNLRQFHSKGESLFKPFRDLVLNASSPFVTVVADATVDRMVHGRVLLIGDAAVTPRPHAAAGGAKACDDARTLAEVFTKNHDLRGSLQSWETRQLQQGHAYLNKVKKMASRLQHGGSFEPGNPAFAFGLPKVDEPSVVTNS train_WT_idx001315 train +nadph Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl MSTYPINAPGQSADAAVLIVGGGPTGLIAANELLRRGVSCRMIDRLPVAHQTSKSCTIHARSMEMMEHIGIAARYIETGVRSNGFTFNFENTDANALLDFSVLPGRYPFITIYNQNETERVLRHDLEATYSFQPEWGTQLLALNQDENGIRADLRLKDGTKQTISPRWVIGADGVRSRVRECLGIAYEGEDYEENVLQMMDVGIQDFEAGDDWIHYFIGQDKFVFVTKLPGSNYRVIISDLGGANKSNLEETREAFQGYLSSFDDHATLDEPRWATKWRVWKRMATAYRKGNVFLAGDAAHCHSPSGGSGMNVGMQDAFNLGWKIAMVERGEAKPDLLDTYHTERTPVAQQLLEGTHAMHEIIMGHGKGLTDRIELTQAPGWHDAATYRVSGMSYNYRDQLVSFNDDRLAGPSAGDRIPDAELAPRIRLFDLVRNTRPTLLVAPATEAEVAEAEKLRDLIREQWPLVKPVLVRPQGSEESIEGDVHVDSYGQLKREWGDNAKGWAALLRPDNYIHARAGLDRGDLLVQAIDAMLVRCA train_WT_idx001317 train +nadph Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C MDDRLFRNAMGKFATGVTVITTELNGAVHGMTANAFMSVSLNPKLVLVSIGEKAKMLEKIQQSKKYAVNILSQDQKVLSMNFAGQLEKPVDVQFEELGGLPVIKDALAQISCQVVNEVQAGDHTLFIGEVTDIKITEQDPLLFFSGKYHQLAQNEKVETSS train_WT_idx001318 train +nadph Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C MDDRLFRNAMGKFATGVTVITTELNGAVHGMTANAFMSVSLNPKLVLVSIGEKAKMLEKIQQSKKYAVNILSQDQKVLSMNFAGQLEKPVDVQFEELGGLPVIKDALAQISCQVVNEVQAGDHTLFIGEVTDIKITEQDPLLFFSGKYHQLAQNEKVETSS train_WT_idx001320 train +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MDDRLFRNAMGKFATGVTVITTELNGAVHGMTANAFMSVSLNPKLVLVSIGEKAKMLEKIQQSKKYAVNILSQDQKVLSMNFAGQLEKPVDVQFEELGGLPVIKDALAQISCQVVNEVQAGDHTLFIGEVTDIKITEQDPLLFFSGKYHQLAQNEKVETSS train_WT_idx001321 train +nadph Cn1ccnc1S MGKKVAIIGAGVSGLASIRSCLEEGLEPTCFEKSNDIGGLWKFSDHAEEGRASIYKSVFSNSSKEMMCFPDFPFPDDFPNFMHNSKIQEYIIAFAKEKNLLKYIQFKTFVSSVNKHPDFATTGQWDVTTERDGKKESAVFDAVMVCSGHHVYPNLPKESFPGLNHFKGKCFHSRDYKEPGVFNGKRVLVVGLGNSGCDIATELSRTAEQVMISSRSGSWVMSRVWDNGYPWDMLLVTRFGTFLKNNLPTAISDWLYVKQMNARFKHENYGLMPLNGVLRKEPVFNDELPASILCGIVSVKPNVKEFTETSAIFEDGTIFEGIDCVIFATGYSFAYPFLDESIIKSRNNEIILFKGVFPPLLEKSTIAVIGFVQSLGAAIPTVDLQSRWAAQVIKGTCTLPSMEDMMNDINEKMEKKRKWFGKSETIQTDYIVYMDELSSFIGAKPNIPWLFLTDPKLAMEVYFGPCSPYQFRLVGPGQWPGARNAILTQWDRSLKPMQTRVVGRLQKPCFFFHWLKLFAIPILLIAVFLVLT train_WT_idx001323 train +nadph SC1=NCCN1 MGKKVAIIGAGVSGLASIRSCLEEGLEPTCFEKSNDIGGLWKFSDHAEEGRASIYKSVFSNSSKEMMCFPDFPFPDDFPNFMHNSKIQEYIIAFAKEKNLLKYIQFKTFVSSVNKHPDFATTGQWDVTTERDGKKESAVFDAVMVCSGHHVYPNLPKESFPGLNHFKGKCFHSRDYKEPGVFNGKRVLVVGLGNSGCDIATELSRTAEQVMISSRSGSWVMSRVWDNGYPWDMLLVTRFGTFLKNNLPTAISDWLYVKQMNARFKHENYGLMPLNGVLRKEPVFNDELPASILCGIVSVKPNVKEFTETSAIFEDGTIFEGIDCVIFATGYSFAYPFLDESIIKSRNNEIILFKGVFPPLLEKSTIAVIGFVQSLGAAIPTVDLQSRWAAQVIKGTCTLPSMEDMMNDINEKMEKKRKWFGKSETIQTDYIVYMDELSSFIGAKPNIPWLFLTDPKLAMEVYFGPCSPYQFRLVGPGQWPGARNAILTQWDRSLKPMQTRVVGRLQKPCFFFHWLKLFAIPILLIAVFLVLT train_WT_idx001324 train +nadph CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1 MGKKVAIIGAGVSGLASIRSCLEEGLEPTCFEKSNDIGGLWKFSDHAEEGRASIYKSVFSNSSKEMMCFPDFPFPDDFPNFMHNSKIQEYIIAFAKEKNLLKYIQFKTFVSSVNKHPDFATTGQWDVTTERDGKKESAVFDAVMVCSGHHVYPNLPKESFPGLNHFKGKCFHSRDYKEPGVFNGKRVLVVGLGNSGCDIATELSRTAEQVMISSRSGSWVMSRVWDNGYPWDMLLVTRFGTFLKNNLPTAISDWLYVKQMNARFKHENYGLMPLNGVLRKEPVFNDELPASILCGIVSVKPNVKEFTETSAIFEDGTIFEGIDCVIFATGYSFAYPFLDESIIKSRNNEIILFKGVFPPLLEKSTIAVIGFVQSLGAAIPTVDLQSRWAAQVIKGTCTLPSMEDMMNDINEKMEKKRKWFGKSETIQTDYIVYMDELSSFIGAKPNIPWLFLTDPKLAMEVYFGPCSPYQFRLVGPGQWPGARNAILTQWDRSLKPMQTRVVGRLQKPCFFFHWLKLFAIPILLIAVFLVLT train_WT_idx001325 train +nadph CC(=O)c1ccc(O)cc1 MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFARTTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGKRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG train_WT_idx001326 train +nadph CCC(=O)c1ccc(O)cc1 MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFARTTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGKRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG train_WT_idx001327 train +nadph CC(=O)c1ccc(N)cc1 MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFARTTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGKRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG train_WT_idx001328 train +nadph CC(=O)c1ccccc1O MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFARTTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGKRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG train_WT_idx001329 train +nadph CC(=O)c1cccc(O)c1 MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFARTTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGKRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG train_WT_idx001330 train +nadph CC(=O)c1ccccc1 MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFARTTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGKRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG train_WT_idx001331 train +nadph CCC(=O)c1ccccc1 MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFARTTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGKRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG train_WT_idx001332 train +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFARTTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGKRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG train_WT_idx001334 train +nadph O=Cc1ccc[nH]1 MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFARTTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGKRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG train_WT_idx001335 train +nadph CC(=O)C1CCCCC1 MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFARTTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGKRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG train_WT_idx001336 train +nadph CC(=O)CO MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFARTTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGKRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG train_WT_idx001337 train +nadph CC(=O)c1ccc(C)cc1 MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFARTTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGKRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG train_WT_idx001339 train +nadph CC(=O)c1ccc(F)cc1 MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFARTTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGKRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG train_WT_idx001340 train +nadph CC(=O)c1ccc(O)c(C)c1 MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFARTTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGKRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG train_WT_idx001341 train +nadph Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C MKEQITICGAGLVGSLLAVYLIERGFSVRVFEKRKDPRKNEADAGRSINLAISHRGIHALKDAQTGLEKEALKLAVPMYGRAIHDLHGHVSFQAYGEASQHINSIGRGALNKLLITTAENLGVHFLFEHTCTDYHAAGEQWLFSDITGNTVATQSKEIVIGADGAFSIVRSFLSKQQQPQPQIETLEYGYKELEIASAHTETITNNQALHIWPRERFMLIALPNEDGSYTATLFLPLKGEISFEALQSDQDIQLFFKKYFPDTENLFPDLTEQFYRHPTSKLFTIHSSNWFNAHTLLIGDAAHALVPFYGQGMNAGFEDCRILAEIIDGKSKTNWSEIFAEFYNQRKENADAISDLALQNFIEMRDHVADASFLLRKKIEKHLHQELEDAFIPQYTMVSFTDISYKEAMETGLLHQKILDEIMAIPDIEAAWPTEELKNKVITVTKKYI train_WT_idx001343 train +nadph Nc1ccccc1C(=O)C[C@H](N)C(=O)O MDSSVIQRKKVAVIGGGLVGSLQACFLAKRNFQIDVYEAREDTRVATFTRGRSINLALSHRGRQALKAVGLEDQIVSQGIPMRARMIHSLSGKKSAIPYGTKSQYILSVSRENLNKDLLTAAEKYPNVKMHFNHRLLKCNPEEGMITVLGSDKVPKDVTCDLIVGCDGAYSTVRSHLMKKPRFDYSQQYIPHGYMELTIPPKNGDYAMEPNYLHIWPRNTFMMIALPNMNKSFTCTLFMPFEEFEKLLTSNDVVDFFQKYFPDAIPLIGEKLLVQDFFLLPAQPMISVKCSSFHFKSHCVLLGDAAHAIVPFFGQGMNAGFEDCLVFDELMDKFSNDLSLCLPVFSRLRIPDDHAISDLSMYNYIEMRAHVNSSWFIFQKNMERFLHAIMPSTFIPLYTMVTFSRIRYHEAVQRWHWQKKVINKGLFFLGSLIAISSTYLLIHYMSPRSFLRLRRPWNWIAHFRNTTCFPAKAVDSLEQISNLISR train_WT_idx001344 train +nadph Nc1ccccc1C(=O)C[C@H](N)C(=O)O MTATDNARQVTIIGAGLAGTLVARLLARNGWQVNLFERRPDPRIETGARGRSINLALAERGAHALRLAGLEREVLAEAVMMRGRMVHVPGTPPNLQPYGRDDSEVIWSINRDRLNRILLDGAEAAGASIHFNLGLDSVDFARQRLTLSNVSGERLEKRFHLLIGADGCNSAVRQAMASVVDLGEHLETQPHGYKELQITPEASAQFNLEPNALHIWPHGDYMCIALPNLDRSFTVTLFLHHQSPAAQPASPCFAQLVDGHAARRFFQRQFPDLSPMLDSLEQDFEHHPTGKLATLRLTTWHVGGQAVLLGDAAHPMVPFHGQGMNCALEDAVALAEHLQSAADNASALAAFTAQRQPDALAIQAMALENYVEMSSKVASPTYLLERELGQIMAQRQPTRFIPRYSMVTFSRLPYAQAMARGQIQEQLLKFAVANHSDLTSINLDAVEHEVTRCLPPLSHLC train_WT_idx001345 train +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MTATDNARQVTIIGAGLAGTLVARLLARNGWQVNLFERRPDPRIETGARGRSINLALAERGAHALRLAGLEREVLAEAVMMRGRMVHVPGTPPNLQPYGRDDSEVIWSINRDRLNRILLDGAEAAGASIHFNLGLDSVDFARQRLTLSNVSGERLEKRFHLLIGADGCNSAVRQAMASVVDLGEHLETQPHGYKELQITPEASAQFNLEPNALHIWPHGDYMCIALPNLDRSFTVTLFLHHQSPAAQPASPCFAQLVDGHAARRFFQRQFPDLSPMLDSLEQDFEHHPTGKLATLRLTTWHVGGQAVLLGDAAHPMVPFHGQGMNCALEDAVALAEHLQSAADNASALAAFTAQRQPDALAIQAMALENYVEMSSKVASPTYLLERELGQIMAQRQPTRFIPRYSMVTFSRLPYAQAMARGQIQEQLLKFAVANHSDLTSINLDAVEHEVTRCLPPLSHLC train_WT_idx001346 train +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MTEHLDVVIVGAGISGVSAAWHLQDRCPTKSYAILEKRESMGGTWDLFRYPGIRSDSDMYTLGFRFRPWTGRQAIADGKPILEYVKSTAAMYGIDRHIRFHHKVISADWSTAENRWTVHIQSHGTLSALTCEFLFLCSGYYNYDEGYSPRFAGSEDFVGPIIHPQHWPEDLDYDAKNIVVIGSGATAVTLVPALADSGAKHVTMLQRSPTYIVSQPDRDGIAEKLNRWLPETMAYTAVRWKNVLRQAAVYSACQKWPRRMRKMFLSLIQRQLPEGYDVRKHFGPHYNPWDQRLCLVPNGDLFRAIRHGKVEVVTDTIERFTATGIRLNSGRELPADIIITATGLNLQLFGGATATIDGQQVDITTTMAYKGMMLSGIPNMAYTVGYTNASWTLKADLVSEFVCRLLNYMDDNGFDTVVVERPGSDVEERPFMEFTPGYVLRSLDELPKQGSRTPWRLNQNYLRDIRLIRRGKIDDEGLRFAKRPAPVGV train_WT_idx001348 train +nadph CC(=O)Cc1ccccc1 MTEHLDVVIVGAGISGVSAAWHLQDRCPTKSYAILEKRESMGGTWDLFRYPGIRSDSDMYTLGFRFRPWTGRQAIADGKPILEYVKSTAAMYGIDRHIRFHHKVISADWSTAENRWTVHIQSHGTLSALTCEFLFLCSGYYNYDEGYSPRFAGSEDFVGPIIHPQHWPEDLDYDAKNIVVIGSGATAVTLVPALADSGAKHVTMLQRSPTYIVSQPDRDGIAEKLNRWLPETMAYTAVRWKNVLRQAAVYSACQKWPRRMRKMFLSLIQRQLPEGYDVRKHFGPHYNPWDQRLCLVPNGDLFRAIRHGKVEVVTDTIERFTATGIRLNSGRELPADIIITATGLNLQLFGGATATIDGQQVDITTTMAYKGMMLSGIPNMAYTVGYTNASWTLKADLVSEFVCRLLNYMDDNGFDTVVVERPGSDVEERPFMEFTPGYVLRSLDELPKQGSRTPWRLNQNYLRDIRLIRRGKIDDEGLRFAKRPAPVGV train_WT_idx001349 train +nadph CCOc1ccc2ccc(=O)oc2c1 MLASGMLLVALLVCLTVMVLMSVWQQRKSKGKLPPGPTPLPFIGNYLQLNTEQMYNSLMKISERYGPVFTIHLGPRRVVVLCGHDAVREALVDQAEEFSGRGEQATFDWVFKGYGVVFSNGERAKQLRRFSIATLRDFGVGKRGIEERIQEEAGFLIDALRGTGGANIDPTFFLSRTVSNVISSIVFGDRFDYKDKEFLSLLRMMLGIFQFTSTSTGQLYEMFSSVMKHLPGPQQQAFQLLQGLEDFIAKKVEHNQRTLDPNSPRDFIDSFLIRMQEEEKNPNTEFYLKNLVMTTLNLFIGGTETVSTTLRYGFLLLMKHPEVEAKVHEEIDRVIGKNRQPKFEDRAKMPYMEAVIHEIQRFGDVIPMSLARRVKKDTKFRDFFLPKGTEVYPMLGSVLRDPSFFSNPQDFNPQHFLNEKGQFKKSDAFVPFSIGKRNCFGEGLARMELFLFFTTVMQNFRLKSSQSPKDIDVSPKHVGFATIPRNYTMSFLPR train_WT_idx001351 train +nadph COc1ccc2ccc(=O)oc2c1 MLASGMLLVALLVCLTVMVLMSVWQQRKSKGKLPPGPTPLPFIGNYLQLNTEQMYNSLMKISERYGPVFTIHLGPRRVVVLCGHDAVREALVDQAEEFSGRGEQATFDWVFKGYGVVFSNGERAKQLRRFSIATLRDFGVGKRGIEERIQEEAGFLIDALRGTGGANIDPTFFLSRTVSNVISSIVFGDRFDYKDKEFLSLLRMMLGIFQFTSTSTGQLYEMFSSVMKHLPGPQQQAFQLLQGLEDFIAKKVEHNQRTLDPNSPRDFIDSFLIRMQEEEKNPNTEFYLKNLVMTTLNLFIGGTETVSTTLRYGFLLLMKHPEVEAKVHEEIDRVIGKNRQPKFEDRAKMPYMEAVIHEIQRFGDVIPMSLARRVKKDTKFRDFFLPKGTEVYPMLGSVLRDPSFFSNPQDFNPQHFLNEKGQFKKSDAFVPFSIGKRNCFGEGLARMELFLFFTTVMQNFRLKSSQSPKDIDVSPKHVGFATIPRNYTMSFLPR train_WT_idx001352 train +nadph COc1ccc2[nH]cc(CCN=C(C)O)c2c1 MALSQSVPFSATELLLASAIFCLVFWVLKGLRPRVPKGLKSPPEPWGWPLLGHVLTLGKNPHLALSRMSQRYGDVLQIRIGSTPVLVLSRLDTIRQALVRQGDDFKGRPDLYTSTLITDGQSLTFSTDSGPVWAARRRLAQNALNTFSIASDPASSSSCYLEEHVSKEAKALISRLQELMAGPGHFDPYNQVVVSVANVIGAMCFGQHFPESSDEMLSLVKNTHEFVETASSGNPLDFFPILRYLPNPALQRFKAFNQRFLWFLQKTVQEHYQDFDKNSVRDITGALFKHSKKGPRASGNLIPQEKIVNLVNDIFGAGFDTVTTAISWSLMYLVTKPEIQRKIQKELDTVIGRERRPRLSDRPQLPYLEAFILETFRHSSFLPFTIPHSTTRDTTLNGFYIPKKCCVFVNQWQVNHDPELWEDPSEFRPERFLTADGTAINKPLSEKMMLFGMGKRRCIGEVLAKWEIFLFLAILLQQLEFSVPPGVKVDLTPIYGLTMKHARCEHVQARLRFSIN train_WT_idx001355 train +nadph COc1ccc2[nH]cc(CCN=C(C)O)c2c1 MGTSLSPNDPWPLNPLSIQQTTLLLLLSVLATVHVGQRLLRQRRRQLRSAPPGPFAWPLIGNAAAVGQAAHLSFARLARRYGDVFQIRLGSCPIVVLNGERAIHQALVQQGSAFADRPAFASFRVVSGGRSMAFGHYSEHWKVQRRAAHSMMRNFFTRQPRSRQVLEGHVLSEARELVALLVRGSADGAFLDPRPLTVVAVANVMSAVCFGCRYSHDDPEFRELLSHNEEFGRTVGAGSLVDVMPWLQYFPNPVRTVFREFEQLNRNFSNFILDKFLRHCESLRPGAAPRDMMDAFILSAEKKAAGDSHGGGARLDLENVPATITDIFGASQDTLSTALQWLLLLFTRYPDVQTRVQAELDQVVGRDRLPCMGDQPNLPYVLAFLYEAMRFSSFVPVTIPHATTANTSVLGYHIPKDTVVFVNQWSVNHDPLKWPNPENFDPARFLDKDGLINKDLTSRVMIFSVGKRRCIGEELSKMQLFLFISILAHQCDFRANPNEPAKMNFSYGLTIKPKSFKVNVTLRESMELLDSAVQNLQAKETCQ train_WT_idx001356 train +nadph CCOc1ccc2nc3ccc(=O)cc-3oc2c1 MALSQSVPFSATELLLASAIFCLVFWVLKGLRPRVPKGLKSPPEPWGWPLLGHVLTLGKNPHLALSRMSQRYGDVLQIRIGSTPVLVLSRLDTIRQALVRQGDDFKGRPDLYTSTLITDGQSLTFSTDSGPVWAARRRLAQNALNTFSIASDPASSSSCYLEEHVSKEAKALISRLQELMAGPGHFDPYNQVVVSVANVIGAMCFGQHFPESSDEMLSLVKNTHEFVETASSGNPLDFFPILRYLPNPALQRFKAFNQRFLWFLQKTVQEHYQDFDKNSVRDITGALFKHSKKGPRASGNLIPQEKIVNLVNDIFGAGFDTVTTAISWSLMYLVTKPEIQRKIQKELDTVIGRERRPRLSDRPQLPYLEAFILETFRHSSFLPFTIPHSTTRDTTLNGFYIPKKCCVFVNQWQVNHDPELWEDPSEFRPERFLTADGTAINKPLSEKMMLFGMGKRRCIGEVLAKWEIFLFLAILLQQLEFSVPPGVKVDLTPIYGLTMKHARCEHVQARLRFSIN train_WT_idx001357 train +p-nitrobenzaldehyde Oc1ccc2c(cc3ccc4cccc5ccc2c3c45)c1O MGTSLSPNDPWPLNPLSIQQTTLLLLLSVLATVHVGQRLLRQRRRQLRSAPPGPFAWPLIGNAAAVGQAAHLSFARLARRYGDVFQIRLGSCPIVVLNGERAIHQALVQQGSAFADRPAFASFRVVSGGRSMAFGHYSEHWKVQRRAAHSMMRNFFTRQPRSRQVLEGHVLSEARELVALLVRGSADGAFLDPRPLTVVAVANVMSAVCFGCRYSHDDPEFRELLSHNEEFGRTVGAGSLVDVMPWLQYFPNPVRTVFREFEQLNRNFSNFILDKFLRHCESLRPGAAPRDMMDAFILSAEKKAAGDSHGGGARLDLENVPATITDIFGASQDTLSTALQWLLLLFTRYPDVQTRVQAELDQVVGRDRLPCMGDQPNLPYVLAFLYEAMRFSSFVPVTIPHATTANTSVLGYHIPKDTVVFVNQWSVNHDPLKWPNPENFDPARFLDKDGLINKDLTSRVMIFSVGKRRCIGEELSKMQLFLFISILAHQCDFRANPNEPAKMNFSYGLTIKPKSFKVNVTLRESMELLDSAVQNLQAKETCQ train_WT_idx001360 train +p-nitrobenzaldehyde N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MGTSLSPNDPWPLNPLSIQQTTLLLLLSVLATVHVGQRLLRQRRRQLRSAPPGPFAWPLIGNAAAVGQAAHLSFARLARRYGDVFQIRLGSCPIVVLNGERAIHQALVQQGSAFADRPAFASFRVVSGGRSMAFGHYSEHWKVQRRAAHSMMRNFFTRQPRSRQVLEGHVLSEARELVALLVRGSADGAFLDPRPLTVVAVANVMSAVCFGCRYSHDDPEFRELLSHNEEFGRTVGAGSLVDVMPWLQYFPNPVRTVFREFEQLNRNFSNFILDKFLRHCESLRPGAAPRDMMDAFILSAEKKAAGDSHGGGARLDLENVPATITDIFGASQDTLSTALQWLLLLFTRYPDVQTRVQAELDQVVGRDRLPCMGDQPNLPYVLAFLYEAMRFSSFVPVTIPHATTANTSVLGYHIPKDTVVFVNQWSVNHDPLKWPNPENFDPARFLDKDGLINKDLTSRVMIFSVGKRRCIGEELSKMQLFLFISILAHQCDFRANPNEPAKMNFSYGLTIKPKSFKVNVTLRESMELLDSAVQNLQAKETCQ train_WT_idx001361 train +d-xylose CCc1cccc2cc(C(O)CNC(C)(C)C)oc12 MGLLIGDDLWAVVIFTAIFLLLVDLVHRHKFWTAHYPPGPVPLPGLGNLLQVDFENMPYSLYKLRSRYGDVFSLQIAWKPVVVINGLKAVRELLVTYGEDTADRPLLPIYNHLGYGNKSKGVVLAPYGPEWREQRRFSVSTLRDFGVGKKSLEQWVTEEAGHLCDTFAKEAEHPFNPSILLSKAVSNVIASLVYARRFEYEDPFFNRMLKTLKESFGEDTGFMAEVLNAIPILLQIPGLPGKVFPKLNSFIALVDKMLIEHKKSWDPAQPPRDMTDAFLAEMQKAKGNPESSFNDENLRLVVIDLFMAGMVTTSTTLSWALLLMILHPDVQRRVHEEIDEVIGQVRRPEMADQARMPFTNAVIHEVQRFADIVPTNIPHMTSRDIKFQGFLIPKGTTLIPNLSSVLKDETVWEKPLRFHPEHFLDAQGNFVKHEAFMPFSAGRRACLGEPLARMELFLFFTCLLQRFSFSVLAGRPRPSTHGVYALPVTPQPYQLCAVAR train_WT_idx001363 train +d-xylose N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MELLAGTGLWPMAIFTVIFILLVDLMHRRQRWTSRYPPGPVPWPVLGNLLQVDLCNMPYSMYKLQNRYGDVFSLQMGWKPVVVINGLKAVQELLVTCGEDTADRPEMPIFQHIGYGHKAKGVVLAPYGPEWREQRRFSVSTLRNFGVGKKSLEQWVTDEASHLCDALTAEAGRPLDPYTLLNKAVCNVIASLIYARRFDYGDPDFIKVLKILKESMGEQTGLFPEVLNMFPVLLRIPGLADKVFPGQKTFLTMVDNLVTEHKKTWDPDQPPRDLTDAFLAEIEKAKGNPESSFNDANLRLVVNDLFGAGMVTTSITLTWALLLMILHPDVQCRVQQEIDEVIGQVRHPEMADQAHMPFTNAVIHEVQRFADIVPMNLPHKTSRDIEVQGFLIPKGTTLIPNLSSVLKDETVWEKPLRFHPEHFLDAQGNFVKHEAFMPFSAGRRACLGEPLARMELFLFFTCLLQRFSFSVPTGQPRPSDYGVFAFLLSPSPYQLCAFKR train_WT_idx001364 train +d-xylose CC1(C)[C@H](C(=O)O[C@H](C#N)c2cccc(Oc3ccccc3)c2)[C@@H]1C=C(Br)Br MDLVMLLVLTLTCLILLSIWRQSSGRGKLPPGPIPLPIIGNIFQLNVKNITQSLTSFSKVYGPVFTLYFGTKPTVILHGYEAVKEALIDHGEEFAERGSFPVAEKINKDLGIVFSHGNRWKEIRRFTLTTLRNLGMGKRNIEDRVQEEARCLVEELRKTNGSPCDPTFILGCAPCNVICSIIFQNRFDYKDQDFLNLMEKLNENMKILSSPWTQFCSFFPVLIDYCPGSHTTLAKNVYHIRNYLLKKIKEHQESLDVTNPRDFIDYYLIKWKQENHNPHSEFTLENLSITVTDLFGAGTETTSTTLRYALLLLLKCPEVTAKVQEEIDRVVGKHRSPCMQDRSRMPYTDAHDHEVQRFIDLIPTNLPHAVTCDIKFRNYLIPKGTTIITSLSSVLHDSKEFPDPEIFDPGHFLDGNGKFKKSDYFMPFSAGKRMCAGEGLARMELFLFLTTILQNFKLKSVLHPKDIDTTPVFNGFASLPPFYELCFIPL train_WT_idx001365 train +d-xylose N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MEPFVVLVLCLSFMLLFSLWRQSCRRRKLPPGPTPLPIIGNMLQIDVKDICKSFTNFSKVYGPVFTVYFGMNPIVVFHGYEAVKEALIDNGEEFSGRGNSPISQRITKGLGIISSNGKRWKEIRRFSLTTLRNFGMGKRSIEDRVQEEAHCLVEELRKTKASPCDPTFILGCAPCNVICSVVFQKRFDYKDQNFLTLMKRFNENFRILNSPWIQVCNNFPLLIDCFPGTHNKVLKNVALTRSYIREKVKEHQASLDVNNPRDFIDCFLIKMEQEKDNQKSEFNIENLVGTVADLFVAGTETTSTTLRYGLLLLLKHPEVTAKVQEEIDHVIGRHRSPCMQDRSHMPYTDAVVHEIQRYSDLVPTGVPHAVTTDTKFRNYLIPKGTTIMALLTSVLHDDKEFPNPNIFDPGHFLDKNGNFKKSDYFMPFSAGKRICAGEGLARMELFLFLTTILQNFNLKSVDDLKNLNTTAVTKGIVSLPPSYQICFIPV train_WT_idx001366 train +d-xylose CC1(C)[C@H](C(=O)O[C@H](C#N)c2cccc(Oc3ccccc3)c2)[C@@H]1C=C(Br)Br MDPFVVLVLCLSCLLLLSIWRQSSGRGKLPPGPTPLPVIGNILQIDIKDVSKSLTNLSKIYGPVFTLYFGLERMVVLHGYEVVKEALIDLGEEFSGRGHFPLAERANRGFGIVFSNGKRWKEIRRFSLMTLRNFGMGKRSIEDRVQEEARCLVEELRKTKASPCDPTFILGCAPCNVICSIIFQKRFDYKDQQFLNLMEKLNENIRIVSTPWIQICNNFPTIIDYFPGTHNKLLKNLAFMESDILEKVKEHQESMDINNPRDFIDCFLIKMEKEKQNQQSEFTIENLVITAADLLGAGTETTSTTLRYALLLLLKHPEVTAKVQEEIERVIGRNRSPCMQDRGHMPYTDAVVHEVQRYIDLIPTSLPHAVTCDVKFRNYLIPKGTTILTSLTSVLHDNKEFPNPEMFDPRHFLDEGGNFKKSNYFMPFSAGKRICVGEGLARMELFLFLTFILQNFNLKSLIDPKDLDTTPVVNGFASVPPFYQLCFIPV train_WT_idx001367 train +d-xylose CC(C)[C@H](C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1 MDLVMLLVLTLTCLILLSIWRQSSGRGKLPPGPIPLPIIGNIFQLNVKNITQSLTSFSKVYGPVFTLYFGTKPTVILHGYEAVKEALIDHGEEFAERGSFPVAEKINKDLGIVFSHGNRWKEIRRFTLTTLRNLGMGKRNIEDRVQEEARCLVEELRKTNGSPCDPTFILGCAPCNVICSIIFQNRFDYKDQDFLNLMEKLNENMKILSSPWTQFCSFFPVLIDYCPGSHTTLAKNVYHIRNYLLKKIKEHQESLDVTNPRDFIDYYLIKWKQENHNPHSEFTLENLSITVTDLFGAGTETTSTTLRYALLLLLKCPEVTAKVQEEIDRVVGKHRSPCMQDRSRMPYTDAHDHEVQRFIDLIPTNLPHAVTCDIKFRNYLIPKGTTIITSLSSVLHDSKEFPDPEIFDPGHFLDGNGKFKKSDYFMPFSAGKRMCAGEGLARMELFLFLTTILQNFKLKSVLHPKDIDTTPVFNGFASLPPFYELCFIPL train_WT_idx001368 train +d-xylose N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MDPVLVLVLTLSSLLLLSLWRQSFGRGKLPPGPTPLPIIGNTLQIYMKDIGQSIKKFSKVYGPIFTLYLGMKPFVVLHGYEAVKEALVDLGEEFSGRGSFPVSERVNKGLGVIFSNGMQWKEIRRFSIMTLRTFGMGKRTIEDRIQEEAQCLVEELRKSKGAPFDPTFILGCAPCNVICSIIFQNRFDYKDPTFLNLMHRFNENFRLFSSPWLQVCNTFPAIIDYFPGSHNQVLKNFFYIKNYVLEKVKEHQESLDKDNPRDFIDCFLNKMEQEKHNPQSEFTLESLVATVTDMFGAGTETTSTTLRYGLLLLLKHVDVTAKVQEEIERVIGRNRSPCMKDRSQMPYTDAVVHEIQRYIDLVPTNLPHLVTRDIKFRNYFIPKGTNVIVSLSSILHDDKEFPNPEKFDPGHFLDERGNFKKSDYFMPFSAGKRICAGEALARTELFLFFTTILQNFNLKSLVDVKDIDTTPAISGFGHLPPFYEACFIPVQRADSLSSHL train_WT_idx001369 train +d-xylose CC(C)[C@H](C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1 MDLLSALTLETWVLLAVILVLLYRLGTHRHGIFKKQGIPGPKPLPFLGTVLNYYKGLGRFDMECYKKYGKIWGLFDGQTPVFAIMDTEMIKNVLVKECFSVFTNRRDFGPVGIMGKAVSVAKDEEWKRYRALLSPTFTSGRLKEMFPIIEQYGDILVKYLKQEAETGKPVTMKKVFGAYSMDVITSTSFGVNVDSLNNPKDPFVEKTKKLLRFDFFDPLFLSVVLFPFLTPIYEMLNICMFPKDSIAFFQKFVHRIKETRLDSKHKHRVDFLQLMLNAHNNSKDEVSHKALSDVEIIAQSVIFIFAGYETTSSTLSFVLYFLATHPDIQKKLQEEIDGALPSKAPPTYDIVMEMEYLDMVLNETLRLYPIGNRLERVCKKDIELDGLFIPKGSVVTIPTYALHHDPQHWPKPEEFHPERFSKENKGSIDPYVYLPFGNGPRNCIGMRFALMNMKLALTKVLQNFSFQPCKETQIPLKLSRQAILEPEKPIVLKVLPRDAVINGA train_WT_idx001370 train +d-xylose CCOc1ccc(N=C(C)O)cc1 MLASGLLLVTLLACLTVMVLMSVWRQRKSRGKLPPGPTPLPFIGNYLQLNTEQMYNSLMKISERYGPVFTIHLGPRRVVVLCGHDAVKEALVDQAEEFSGRGEQATFDWLFKGYGVAFSNGERAKQLRRFSIATLRGFGVGKRGIEERIQEEAGFLIDALRGTHGANIDPTFFLSRTVSNVISSIVFGDRFDYEDKEFLSLLRMMLGSFQFTATSTGQLYEMFSSVMKHLPGPQQQAFKELQGLEDFIAKKVEHNQRTLDPNSPRDFIDSFLIRMQEEEKNPNTEFYLKNLVMTTLNLFFAGTETVSTTLRYGFLLLMKHPEVEAKVHEEIDRVIGKNRQPKFEDRAKMPYTEAVIHEIQRFGDMLPMGLAHRVNKDTKFRDFFLPKGTEVFPMLGSVLRDPRFFSNPRDFNPQHFLDKKGQFKKSDAFVPFSIGKRYCFGEGLARMELFLFFTTIMQNFRFKSPQSPKDIDVSPKHVGFATIPRNYTMSFLPR train_WT_idx001371 train +d-lyxose Cn1c(=N)[nH]c2ncc(-c3ccccc3)cc21 MALSQSVPFSATELLLASAIFCLVFWVLKGLRPRVPKGLKSPPEPWGWPLLGHVLTLGKNPHLALSRMSQRYGDVLQIRIGSTPVLVLSRLDTIRQALVRQGDDFKGRPDLYTSTLITDGQSLTFSTDSGPVWAARRRLAQNALNTFSIASDPASSSSCYLEEHVSKEAKALISRLQELMAGPGHFDPYNQVVVSVANVIGAMCFGQHFPESSDEMLSLVKNTHEFVETASSGNPLDFFPILRYLPNPALQRFKAFNQRFLWFLQKTVQEHYQDFDKNSVRDITGALFKHSKKGPRASGNLIPQEKIVNLVNDIFGAGFDTVTTAISWSLMYLVTKPEIQRKIQKELDTVIGRERRPRLSDRPQLPYLEAFILETFRHSSFLPFTIPHSTTRDTTLNGFYIPKKCCVFVNQWQVNHDPELWEDPSEFRPERFLTADGTAINKPLSEKMMLFGMGKRRCIGEVLAKWEIFLFLAILLQQLEFSVPPGVKVDLTPIYGLTMKHARCEHVQARLRFSIN train_WT_idx001372 train +glyceraldehyde CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1 MGTSLSPNDPWPLNPLSIQQTTLLLLLSVLATVHVGQRLLRQRRRQLRSAPPGPFAWPLIGNAAAVGQAAHLSFARLARRYGDVFQIRLGSCPIVVLNGERAIHQALVQQGSAFADRPAFASFRVVSGGRSMAFGHYSEHWKVQRRAAHSMMRNFFTRQPRSRQVLEGHVLSEARELVALLVRGSADGAFLDPRPLTVVAVANVMSAVCFGCRYSHDDPEFRELLSHNEEFGRTVGAGSLVDVMPWLQYFPNPVRTVFREFEQLNRNFSNFILDKFLRHCESLRPGAAPRDMMDAFILSAEKKAAGDSHGGGARLDLENVPATITDIFGASQDTLSTALQWLLLLFTRYPDVQTRVQAELDQVVGRDRLPCMGDQPNLPYVLAFLYEAMRFSSFVPVTIPHATTANTSVLGYHIPKDTVVFVNQWSVNHDPLKWPNPENFDPARFLDKDGLINKDLTSRVMIFSVGKRRCIGEELSKMQLFLFISILAHQCDFRANPNEPAKMNFSYGLTIKPKSFKVNVTLRESMELLDSAVQNLQAKETCQ train_WT_idx001373 train +glyceraldehyde CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1 MATSLSADSPQQLSSLSTQQTTLLLLFSVLAAVHLGQWLLRQWQRKPWSSPPGPFPWPLIGNAAAVGQASHLYFARLARRYGDVFQIRLGSCPVVVLNGESAIHQALVQQGSIFADRPPFASFRVVSGGRSLAFGHYSEHWKTQRRSAYSTMRAFSTRHPRSRGLLEGHALAEARELVAVLVRRCAGGAFLDPTQPVIVAVANVMSAVCFGCRYNHDDAEFLELLSHNEEFGRTVGAGSLVDVLPWLQLFPNPVRTTFRKFEQLNRNFSNFVLDKFLRHRESLVPGAAPRDMTDAFILSAEKKASGAPGDDSSGLDLEDVPATITDIFGASQDTLSTALLWLLILFTRYPDVQARVQAELDQVVGRDRLPCMSDQPNLPYVMAFLYESMRFSSFLPVTIPHATTANTFVLGYYIPKNTVVFVNQWSVNHDPAKWPNPEDFDPARFLDKDGFINKALASSVMIFSVGKRRCIGEELSKMLLFLFISILAHQCNFKANQNESSNMSFSYGLTIKPKSFRIHVSLRESMELLDNAVKKLQTEEGCK train_WT_idx001374 train +nadph Cc1c2ccccc2c(C)c2c1ccc1ccccc12 MATSLSADSPQQLSSLSTQQTTLLLLFSVLAAVHLGQWLLRQWQRKPWSSPPGPFPWPLIGNAAAVGQASHLYFARLARRYGDVFQIRLGSCPVVVLNGESAIHQALVQQGSIFADRPPFASFRVVSGGRSLAFGHYSEHWKTQRRSAYSTMRAFSTRHPRSRGLLEGHALAEARELVAVLVRRCAGGAFLDPTQPVIVAVANVMSAVCFGCRYNHDDAEFLELLSHNEEFGRTVGAGSLVDVLPWLQLFPNPVRTTFRKFEQLNRNFSNFVLDKFLRHRESLVPGAAPRDMTDAFILSAEKKASGAPGDDSSGLDLEDVPATITDIFGASQDTLSTALLWLLILFTRYPDVQARVQAELDQVVGRDRLPCMSDQPNLPYVMAFLYESMRFSSFLPVTIPHATTANTFVLGYYIPKNTVVFVNQWSVNHDPAKWPNPEDFDPARFLDKDGFINKALASSVMIFSVGKRRCIGEELSKMLLFLFISILAHQCNFKANQNESSNMSFSYGLTIKPKSFRIHVSLRESMELLDNAVKKLQTEEGCK train_WT_idx001376 train +nadph CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-] MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS train_WT_idx001377 train +nadph CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 MDSLVVLVLCLSCLLLLSLWRQSSGRGKLPPGPTPLPVIGNILQIGIKDISKSLTNLSKVYGPVFTLYFGLKPIVVLHGYEAVKEALIDLGEEFSGRGIFPLAERANRGFGIVFSNGKKWKEIRRFSLMTLRNFGMGKRSIEDRVQEEARCLVEELRKTKASPCDPTFILGCAPCNVICSIIFHKRFDYKDQQFLNLMEKLNENIKILSSPWIQICNNFSPIIDYFPGTHNKLLKNVAFMKSYILEKVKEHQESMDMNNPQDFIDCFLMKMEKEKHNQPSEFTIESLENTAVDLFGAGTETTSTTLRYALLLLLKHPEVTAKVQEEIERVIGRNRSPCMQDRSHMPYTDAVVHEVQRYIDLLPTSLPHAVTCDIKFRNYLIPKGTTILISLTSVLHDNKEFPNPEMFDPHHFLDEGGNFKKSKYFMPFSAGKRICVGEALAGMELFLFLTSILQNFNLKSLVDPKNLDTTPVVNGFASVPPFYQLCFIPV train_WT_idx001378 train +nadph CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSIIFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQMEYLDMVVNETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFSKKNKDNIDPYIYTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLGGLLQPEKPVVLKVESRDGTVSGA train_WT_idx001379 train +2-fluoro-d-glucose CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 MDLIPNLAVETWLLLAVSLVLLYLYGTRTHGLFKRLGIPGPTPLPLLGNVLSYRQGLWKFDTECYKKYGKMWGTYEGQLPVLAITDPDVIRTVLVKECYSVFTNRRSLGPVGFMKSAISLAEDEEWKRIRSLLSPTFTSGKLKEMFPIIAQYGDVLVRNLRREAEKGKPVTLKDIFGAYSMDVITGTSFGVNIDSLNNPQDPFVESTKKFLKFGFLDPLFLSIILFPFLTPVFEALNVSLFPKDTINFLSKSVNRMKKSRLNDKQKHRLDFLQLMIDSQNSKETESHKALSDLELAAQSIIFIFAGYETTSSVLSFTLYELATHPDVQQKLQKEIDAVLPNKAPPTYDAVVQMEYLDMVVNETLRLFPVAIRLERTCKKDVEINGVFIPKGSMVVIPTYALHHDPKYWTEPEEFRPERFSKKKDSIDPYIYTPFGTGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLDTQGLLQPEKPIVLKVDSRDGTLSGE train_WT_idx001380 train +d-glyceraldehyde N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSSSSSSSTSMIDLMAAIIKGEPVIVSDPANASAYESVAAELSSMLIENRQFAMIVTTSIAVLIGCIVMLVWRRSGSGNSKRVEPLKPLVIKPREEEIDDGRKKVTIFFGTQTGTAEGFAKALGEEAKARYEKTRFKIVDLDDYAADDDEYEEKLKKEDVAFFFLATYGDGEPTDNAARFYKWFTEGNDRGEWLKNLKYGVFGLGNRQYEHFNKVAKVVDDILVEQGAQRLVQVGLGDDDQCIEDDFTAWREALWPELDTILREEGDTAVATPYTAAVLEYRVSIHDSEDAKFNDINMANGNGYTVFDAQHPYKANVAVKRELHTPESDRSCIHLEFDIAGSGLTYETGDHVGVLCDNLSETVDEALRLLDMSPDTYFSLHAEKEDGTPISSSLPPPFPPCNLRTALTRYACLLSSPKKSALVALAAHASDPTEAERLKHLASPAGKDEYSKWVVESQRSLLEVMAEFPSAKPPLGVFFAGVAPRLQPRFYSISSSPKIAETRIHVTCALVYEKMPTGRIHKGVCSTWMKNAVPYEKSENCSSAPIFVRQSNFKLPSDSKVPIIMIGPGTGLAPFRGFLQERLALVESGVELGPSVLFFGCRNRRMDFIYEEELQRFVESGALAELSVAFSREGPTKEYVQHKMMDKASDIWNMISQGAYLYVCGDAKGMARDVHRSLHTIAQEQGSMDSTKAEGFVKNLQTSGRYLRDVW train_WT_idx001382 train +d-glyceraldehyde CCOc1ccc2ccc(=O)oc2c1 MEFSLLLLLAFLAGLLLLLFRGHPKAHGRLPPGPSPLPVLGNLLQMDRKGLLRSFLRLREKYGDVFTVYLGSRPVVVLCGTDAIREALVDQAEAFSGRGKIAVVDPIFQGYGVIFANGERWRALRRFSLATMRDFGMGKRSVEERIQEEARCLVEELRKSKGALLDNTLLFHSITSNIICSIVFGKRFDYKDPVFLRLLDLFFQSFSLISSFSSQVFELFPGFLKHFPGTHRQIYRNLQEINTFIGQSVEKHRATLDPSNPRDFIDVYLLRMEKDKSDPSSEFHHQNLILTVLSLFFAGTETTSTTLRYGFLLMLKYPHVTERVQKEIEQVIGSHRPPALDDRAKMPYTDAVIHEIQRLGDLIPFGVPHTVTKDTQFRGYVIPKNTEVFPVLSSALHDPRYFETPNTFNPGHFLDANGALKRNEGFMPFSLGKRICLGEGIARTELFLFFTTILQNFSIASPVPPEDIDLTPRESGVGNVPPSYQIRFLAR train_WT_idx001383 train +methylglyoxal C=C[C@]1(C)CC[C@@H]2C(=CC[C@H]3C(C)(C)CCC[C@]23C)C1 MMEINSEATVTLVSVVTLPILLALLTRKSSSKKRRPPGPWNLPLVGGLLHLLRSQPQVALRDLAGKYGPVMFLRTGQVDTVVISSPAAAQEVLRDKDVTFASRPSLLVSEIFCYGNLDIGFAPYGAYWRMLRKLCTVELLSTKMVRQLAPIRDGETLALVRNIEAAAGGKKPFTLATLLISCTNTFTAKAAFGQACGGELQEQFLTALDEALKFSNGFCFGDLFPSLRFIDAMTGLRSRLERLRLQLDTVFDKIVAQCESNPGDSLVNVLLRIKDQGELDFPFSSTHVKAIILDMFTGGTETTSSTTEWLMSELMRNPEVMAKVQAEVRGVFDNKSPQDHEGLLENLSYMKLVIKETLRLNPVLPLLLPHLCRETCEIGGYEIVEGTRVLINSWAMARSPEYWDDAEKFIPERFEDGTADFKGSRFEYLPFGTGRRRCPGDIFAMATLELIVARLLYYFDWSLPDGMQPGDIDMELVVGATARRKNHLQLVASPYKPISMQS train_WT_idx001385 train +methylglyoxal C=C1CC[C@@]23C[C@@H]1C[C@@H]2CC[C@H]1C(C)(C)CCC[C@@]13C MMEINSEATVTLVSVVTLPILLALLTRKSSSKKRRPPGPWNLPLVGGLLHLLRSQPQVALRDLAGKYGPVMFLRTGQVDTVVISSPAAAQEVLRDKDVTFASRPSLLVSEIFCYGNLDIGFAPYGAYWRMLRKLCTVELLSTKMVRQLAPIRDGETLALVRNIEAAAGGKKPFTLATLLISCTNTFTAKAAFGQACGGELQEQFLTALDEALKFSNGFCFGDLFPSLRFIDAMTGLRSRLERLRLQLDTVFDKIVAQCESNPGDSLVNVLLRIKDQGELDFPFSSTHVKAIILDMFTGGTETTSSTTEWLMSELMRNPEVMAKVQAEVRGVFDNKSPQDHEGLLENLSYMKLVIKETLRLNPVLPLLLPHLCRETCEIGGYEIVEGTRVLINSWAMARSPEYWDDAEKFIPERFEDGTADFKGSRFEYLPFGTGRRRCPGDIFAMATLELIVARLLYYFDWSLPDGMQPGDIDMELVVGATARRKNHLQLVASPYKPISMQS train_WT_idx001386 train +d-lactaldehyde N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MQFFSLVSIFLFLSFLFLLRKWKNSNSQSKKLPPGPWKLPLLGSMLHMVGGLPHHVLRDLAKKYGPLMHLQLGEVSAVVVTSPDMAKEVLKTHDIAFASRPKLLAPEIVCYNRSDIAFCPYGDYWRQMRKICVLEVLSAKNVRSFSSIRRDEVLRLVNFVRSSTSEPVNFTERLFLFTSSMTCRSAFGKVFKEQETFIQLIKEVIGLAGGFDVADIFPSLKFLHVLTGMEGKIMKAHHKVDAIVEDVINEHKKNLAMGKTNGALGGEDLIDVLLRLMNDGGLQFPITNDNIKAIIFDMFAAGTETSSSTLVWAMVQMMRNPTILAKAQAEVREAFKGKETFDENDVEELKYLKLVIKETLRLHPPVPLLVPRECREETEINGYTIPVKTKVMVNVWALGRDPKYWDDADNFKPERFEQCSVDFIGNNFEYLPFGGGRRICPGISFGLANVYLPLAQLLYHFDWKLPTGMEPKDLDLTELVGVTAARKSDLMLVATPYQPSRE train_WT_idx001388 train +glycerone phosphate C=C(C)[C@@H]1CC[C@@]2(C1)C(C)=C[C@@H](O)C[C@H]2C MQFFSLVSIFLFLSFLFLLRKWKNSNSQSKKLPPGPWKLPLLGSMLHMVGGLPHHVLRDLAKKYGPLMHLQLGEVSAVVVTSPDMAKEVLKTHDIAFASRPKLLAPEIVCYNRSDIAFCPYGDYWRQMRKICVLEVLSAKNVRSFSSIRRDEVLRLVNFVRSSTSEPVNFTERLFLFTSSMTCRSAFGKVFKEQETFIQLIKEVIGLAGGFDVADIFPSLKFLHVLTGMEGKIMKAHHKVDAIVEDVINEHKKNLAMGKTNGALGGEDLIDVLLRLMNDGGLQFPITNDNIKAIIFDMFAAGTETSSSTLVWAMVQMMRNPTILAKAQAEVREAFKGKETFDENDVEELKYLKLVIKETLRLHPPVPLLVPRECREETEINGYTIPVKTKVMVNVWALGRDPKYWDDADNFKPERFEQCSVDFIGNNFEYLPFGGGRRICPGISFGLANVYLPLAQLLYHFDWKLPTGMEPKDLDLTELVGVTAARKSDLMLVATPYQPSRE train_WT_idx001389 train +glyceraldehyde 3-phosphate C=C(C)[C@@H]1CCC2=CCC[C@@H](C)[C@]2(C)C1 MQFFSLVSIFLFLSFLFLLRKWKNSNSQSKKLPPGPWKLPLLGSMLHMVGGLPHHVLRDLAKKYGPLMHLQLGEVSAVVVTSPDMAKEVLKTHDIAFASRPKLLAPEIVCYNRSDIAFCPYGDYWRQMRKICVLEVLSAKNVRSFSSIRRDEVLRLVNFVRSSTSEPVNFTERLFLFTSSMTCRSAFGKVFKEQETFIQLIKEVIGLAGGFDVADIFPSLKFLHVLTGMEGKIMKAHHKVDAIVEDVINEHKKNLAMGKTNGALGGEDLIDVLLRLMNDGGLQFPITNDNIKAIIFDMFAAGTETSSSTLVWAMVQMMRNPTILAKAQAEVREAFKGKETFDENDVEELKYLKLVIKETLRLHPPVPLLVPRECREETEINGYTIPVKTKVMVNVWALGRDPKYWDDADNFKPERFEQCSVDFIGNNFEYLPFGGGRRICPGISFGLANVYLPLAQLLYHFDWKLPTGMEPKDLDLTELVGVTAARKSDLMLVATPYQPSRE train_WT_idx001390 train +hydroxyacetone CC1=CC[C@@]23C[C@@H]1C(C)(C)[C@@H]2CC[C@H]3C MQFFSLVSIFLFLSFLFLLRKWKNSNSQSKKLPPGPWKLPLLGSMLHMVGGLPHHVLRDLAKKYGPLMHLQLGEVSAVVVTSPDMAKEVLKTHDIAFASRPKLLAPEIVCYNRSDIAFCPYGDYWRQMRKICVLEVLSAKNVRSFSSIRRDEVLRLVNFVRSSTSEPVNFTERLFLFTSSMTCRSAFGKVFKEQETFIQLIKEVIGLAGGFDVADIFPSLKFLHVLTGMEGKIMKAHHKVDAIVEDVINEHKKNLAMGKTNGALGGEDLIDVLLRLMNDGGLQFPITNDNIKAIIFDMFAAGTETSSSTLVWAMVQMMRNPTILAKAQAEVREAFKGKETFDENDVEELKYLKLVIKETLRLHPPVPLLVPRECREETEINGYTIPVKTKVMVNVWALGRDPKYWDDADNFKPERFEQCSVDFIGNNFEYLPFGGGRRICPGISFGLANVYLPLAQLLYHFDWKLPTGMEPKDLDLTELVGVTAARKSDLMLVATPYQPSRE train_WT_idx001391 train +d-glucose C=C(C)[C@H]1CC[C@@]2(C1)C(C)=CCC[C@H]2C MQFFSLVSIFLFLSFLFLLRKWKNSNSQSKKLPPGPWKIPILGSMLHMIGGEPHHVLRDLAKKYGPLMHLQLGEISAVVVTSRDMAKEVLKTHDVVFASRPKIVAMDIICYNQSDIAFSPYGDHWRQMRKICVMELLNAKNVRSFSSIRRDEVVRLIDSIRSDSSSGELVNFTQRIIWFASSMTCRSAFGQVLKGQDIFAKKIREVIGLAEGFDVVDIFPTYKFLHVLSGMKRKLLNAHLKVDAIVEDVINEHKKNLAAGKSNGALGGEDLIDVLLRLMNDTSLQFPITNDNIKAVIVDMFAAGTETSSTTTVWAMAEMMKNPSVFTKAQAEVREAFRDKVSFDENDVEELKYLKLVIKETLRLHPPSPLLVPRECREDTDINGYTIPAKTKVMVNVWALGRDPKYWDDAESFKPERFEQCSVDFFGNNFEFLPFGGGRRICPGMSFGLANLYLPLAQLLYHFDWKLPTGIMPRDLDLTELSGITIARKGGLYLNATPYQPSRE train_WT_idx001392 train +d-glucose C=Cc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[n-]2)c(C)c5C=C)C(C)=C4CCC(=O)O)C(CCC(=O)[O-])=C3C.[Fe+2] MERPQPDSSMPQDLSEALKEATKEVHTQAENAEFMKNFQKGELTQEGFKLVMASLYHIYVALEEEIERNKENPVYTPLYFPEELHRRASLEQDMAFWYGPRWQEAIPYTQATKRYVQRLQEVGRTEPELLVAHAYTRYLGDLSGGQVLKKIAQKALNLPSSGEGLAFFTFPNIASATKFKQLYRSRMNTLEMTPEVRQRVLDEAKTAFLLNIQLFEELQGLLTQKAKDHDPLQAPELHRRAGSKVQDLAPTKASRGKPQPSVLSQAPLLRWVLTLSFLVATVAVGLYAM train_WT_idx001394 train +d-glucose CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C MISYVAGALLLAFGLALISVWKFAGGKHRGAKYPNSLPCLPFIGSLLHIGNHLPPHILFCKLQEKYGSLYSFRMGSHYIVIVNHHEHAKEVLLKKGKTFGGRPRAVTTDILTRNAKDIAFANYSPSWKFHRKVVHAALSMFGEGTVAIEKIISREATSLCQSLISFQDNPLDMAPELTRAVTNVVCALCFNTRYKRCDPEFEEMLAYSKGIVDTVAKDSLVDIFPWLQIFPNKDLDILKRSVAIRDKLLQKKLKEHKEAFCNEEVNDLLDALLKAKLSMENNNSNISQEVGLTDDHLLMTVGDIFVAGVETTTTVLKWTMAYLLHYPEVQTKIQEELDFKVGFGRHPVLSDRRILPYLDATISEVLRIRPVAPLLIPHVALQESSIAEYTIPQDARVVINLWSLHHDPNEWENPEEFNPERFLDENGNHVYSPSQSYLPFGAGIRVCLGEALAKMEVFLFLSWILQRFTLELPAGDSLPDLDGKFGVVLQVKKFRVTTKLREAWKNIDLTT train_WT_idx001395 train +d-glucose CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C MISYVAGALLLAFGLALISVWKFAGGKHRGAKYPNSLPCLPFIGSLLHIGNHLPPHILFCKLQEKYGSLYSFRMGSHYIVIVNHHEHAKEVLLKKGKTFGGRPRAVTTDILTRNAKDIAFANYSPSWKFHRKVVHAALSMFGEGTVAIEKIISREATSLCQSLISFQDNPLDMAPELTRAVTNVVCALCFNTRYKRCDPEFEEMLAYSKGIVDTVAKDSLVDIFPWLQIFPNKDLDILKRSVAIRDKLLQKKLKEHKEAFCNEEVNDLLDALLKAKLSMENNNSNISQEVGLTDDHLLMTVGDIFVAGVETTTTVLKWTMAYLLHYPEVQTKIQEELDFKVGFGRHPVLSDRRILPYLDATISEVLRIRPVAPLLIPHVALQESSIAEYTIPQDARVVINLWSLHHDPNEWENPEEFNPERFLDENGNHVYSPSQSYLPFGAGIRVCLGEALAKMEVFLFLSWILQRFTLELPAGDSLPDLDGKFGVVLQVKKFRVTTKLREAWKNIDLTT train_WT_idx001397 train +phenylglyoxal CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C MWELVALLLLTLAYLFWPKRRCPGAKYPKSLLSLPLVGSLPFLPRHGHMHNNFFKLQKKYGPIYSVRMGTKTTVIVGHHQLAKEVLIKKGKDFSGRPQMATLDIASNNRKGIAFADSGAHWQLHRRLAMATFALFKDGDQKLEKIICQEISTLCDMLATHNGQSIDISFPVFVAVTNVISLICFNTSYKNGDPELNVIQNYNEGIIDNLSKDSLVDLVPWLKIFPNKTLEKLKSHVKIRNDLLNKILENYKEKFRSDSITNMLDTLMQAKMNSDNGNAGPDQDSELLSDNHILTTIGDIFGAGVETTTSVVKWTLAFLLHNPQVKKKLYEEIDQNVGFSRTPTISDRNRLLLLEATIREVLRLRPVAPMLIPHKANVDSSIGEFAVDKGTEVIINLWALHHNEKEWHQPDQFMPERFLNPAGTQLISPSVSYLPFGAGPRSCIGEILARQELFLIMAWLLQRFDLEVPDDGQLPSLEGIPKVVFLIDSFKVKIKVRQAWREAQAEGST train_WT_idx001398 train +phenylglyoxal N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MWELVALLLLTLAYLFWPKRRCPGAKYPKSLLSLPLVGSLPFLPRHGHMHNNFFKLQKKYGPIYSVRMGTKTTVIVGHHQLAKEVLIKKGKDFSGRPQMATLDIASNNRKGIAFADSGAHWQLHRRLAMATFALFKDGDQKLEKIICQEISTLCDMLATHNGQSIDISFPVFVAVTNVISLICFNTSYKNGDPELNVIQNYNEGIIDNLSKDSLVDLVPWLKIFPNKTLEKLKSHVKIRNDLLNKILENYKEKFRSDSITNMLDTLMQAKMNSDNGNAGPDQDSELLSDNHILTTIGDIFGAGVETTTSVVKWTLAFLLHNPQVKKKLYEEIDQNVGFSRTPTISDRNRLLLLEATIREVLRLRPVAPMLIPHKANVDSSIGEFAVDKGTEVIINLWALHHNEKEWHQPDQFMPERFLNPAGTQLISPSVSYLPFGAGPRSCIGEILARQELFLIMAWLLQRFDLEVPDDGQLPSLEGIPKVVFLIDSFKVKIKVRQAWREAQAEGST train_WT_idx001399 train +phenylglyoxal C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12 MWKLWRAEEGAAALGGALFLLLFALGVRQLLKQRRPMGFPPGPPGLPFIGNIYSLAASSELPHVYMRKQSQVYGEIFSLDLGGISTVVLNGYDVVKECLVHQSEIFADRPCLPLFMKMTKMGGLLNSRYGRGWVDHRRLAVNSFRYFGYGQKSFESKILEETKFFNDAIETYKGRPFDFKQLITNAVSNITNLIIFGERFTYEDTDFQHMIELFSENVELAASASVFLYNAFPWIGILPFGKHQQLFRNAAVVYDFLSRLIEKASVNRKPQLPQHFVDAYLDEMDQGKNDPSSTFSKENLIFSVGELIIAGTETTTNVLRWAILFMALYPNIQGQVQKEIDLIMGPNGKPSWDDKCKMPYTEAVLHEVLRFCNIVPLGIFHATSEDAVVRGYSIPKGTTVITNLYSVHFDEKYWRDPEVFHPERFLDSSGYFAKKEALVPFSLGRRHCLGEHLARMEMFLFFTALLQRFHLHFPHELVPDLKPRLGMTLQPQPYLICAERR train_WT_idx001400 train +phenylglyoxal C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12 MWKLWRAEEGAAALGGALFLLLFALGVRQLLKQRRPMGFPPGPPGLPFIGNIYSLAASSELPHVYMRKQSQVYGEIFSLDLGGISTVVLNGYDVVKECLVHQSEIFADRPCLPLFMKMTKMGGLLNSRYGRGWVDHRRLAVNSFRYFGYGQKSFESKILEETKFFNDAIETYKGRPFDFKQLITNAVSNITNLIIFGERFTYEDTDFQHMIELFSENVELAASASVFLYNAFPWIGILPFGKHQQLFRNAAVVYDFLSRLIEKASVNRKPQLPQHFVDAYLDEMDQGKNDPSSTFSKENLIFSVGELIIAGTETTTNVLRWAILFMALYPNIQGQVQKEIDLIMGPNGKPSWDDKCKMPYTEAVLHEVLRFCNIVPLGIFHATSEDAVVRGYSIPKGTTVITNLYSVHFDEKYWRDPEVFHPERFLDSSGYFAKKEALVPFSLGRRHCLGEHLARMEMFLFFTALLQRFHLHFPHELVPDLKPRLGMTLQPQPYLICAERR train_WT_idx001401 train +glucuronate N[C@@H](Cc1ccc(O)cc1)C(=O)O MATMEVEAAAATVLAAPLLSSSAILKLLLFVVTLSYLARALRRPRKSTTKCSSTTCASPPAGVGNPPLPPGPVPWPVVGNLPEMLLNKPAFRWIHQMMREMGTDIACVKLGGVHVVSITCPEIAREVLRKQDANFISRPLTFASETFSGGYRNAVLSPYGDQWKKMRRVLTSEIICPSRHAWLHDKRTDEADNLTRYVYNLATKAATGDVAVDVRHVARHYCGNVIRRLMFNRRYFGEPQADGGPGPMEVLHMDAVFTSLGLLYAFCVSDYLPWLRGLDLDGHEKIVKEANVAVNRLHDTVIDDRWRQWKSGERQEMEDFLDVLITLKDAQGNPLLTIEEVKAQSQDITFAAVDNPSNAVEWALAEMVNNPEVMAKAMEELDRVVGRERLVQESDIPKLNYVKACIREAFRLHPVAPFNVPHVALADTTIAGYRVPKGSHVILSRTGLGRNPRVWDEPLRFYPDRHLATAASDVALTENDLRFISFSTGRRGCIAASLGTAMSVMLFGRLLQGFTWSKPAGVEAVDLSESKSDTFMATPLVLHAEPRLPAHLYPSISI train_WT_idx001403 train +p-nitrobenzaldehyde N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MLDSTPMLAFIIGLLLLALTMKRKEKKKTMLISPTRNLSLPPGPKSWPLIGNLPEILGRNKPVFRWIHSLMKELNTDIACIRLANTHVIPVTSPRIAREILKKQDSVFATRPLTMGTEYCSRGYLTVAVEPQGEQWKKMRRVVASHVTSKKSFQMMLQKRTEEADNLVRYINNRSVKNRGNAFVVIDLRLAVRQYSGNVARKMMFGIRHFGKGSEDGSGPGLEEIEHVESLFTVLTHLYAFALSDYVPWLRFLDLEGHEKVVSNAMRNVSKYNDPFVDERLMQWRNGKMKEPQDFLDMFIIAKDTDGKPTLSDEEIKAQVTELMLATVDNPSNAAEWGMAEMINEPSIMQKAVEEIDRVVGKDRLVIESDLPNLNYVKACVKEAFRLHPVAPFNLPHMSTTDTVVDGYFIPKGSHVLISRMGIGRNPSVWDKPHKFDPERHLSTNTCVDLNESDLNIISFSAGRRGCMGVDIGSAMTYMLLARLIQGFTWLPVPGKNKIDISESKNDLFMAKPLYAVATPRLAPHVYPT train_WT_idx001404 train +nadph ON=CCc1c[nH]c2ccccc12 MEDIIIGVVALAAVLLFFLYQKPKTKRYKLPPGPSPLPVIGNLLQLQKLNPQRFFAGWAKKYGPILSYRIGSRTMVVISSAELAKELLKTQDVNFADRPPHRGHEFISYGRRDMALNHYTPYYREIRKMGMNHLFSPTRVATFKHVREEEARRMMDKINKAADKSEVVDISELMLTFTNSVVCRQAFGKKYNEDGEEMKRFIKILYGTQSVLGKIFFSDFFPYCGFLDDLSGLTAYMKECFERQDTYIQEVVNETLDPKRVKPETESMIDLLMGIYKEQPFASEFTVDNVKAVILDIVVAGTDTAAAAVVWGMTYLMKYPQVLKKAQAEVREYMKEKGSTFVTEDDVKNLPYFRALVKETLRIEPVIPLLIPRACIQDTKIAGYDIPAGTTVNVNAWAVSRDEKEWGPNPDEFRPERFLEKEVDFKGTDYEFIPFGSGRRMCPGMRLGAAMLEVPYANLLLSFNFKLPNGMKPDDINMDVMTGLAMHKSQHLKLVPEKVNKY train_WT_idx001405 train +glyceraldehyde C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSIIFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQMEYLDMVVNETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFSKKNKDNIDPYIYTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLGGLLQPEKPVVLKVESRDGTVSGA train_WT_idx001407 train +d-glucuronate c1ccc(COc2ccc3cccnc3c2)cc1 MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSIIFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQMEYLDMVVNETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFSKKNKDNIDPYIYTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLGGLLQPEKPVVLKVESRDGTVSGA train_WT_idx001408 train +d-xylose Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1 MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSIIFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQMEYLDMVVNETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFSKKNKDNIDPYIYTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLGGLLQPEKPVVLKVESRDGTVSGA train_WT_idx001409 train +glyoxal OC[C@H]1O[C@@H](Oc2ccc(/C=C/c3cc(O)cc(O)c3)cc2)[C@H](O)[C@@H](O)[C@@H]1O MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSIIFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQMEYLDMVVNETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFSKKNKDNIDPYIYTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLGGLLQPEKPVVLKVESRDGTVSGA train_WT_idx001410 train +glyoxylate C=CC1=CC[C@@H]2[C@H](CC[C@@H]3C(C)(C)CCC[C@@]23C)[C@@H]1C MESMLVAGAGAAAVAAVGGLVAAAALADKLVAAPPPRKNRANPPPAVPGLPIIGNLHQLKEKKPHQTFAKWSETYGPIYTIKTGASPVVVLNSTEVAKEAMIDKFSSISTRKLPKAMSVLTRKSMVAISDYGDYQKMAKRNIMIGMLGFNAQKQFRGTRERMISNVLSTLHKLVSLDPHSPLNFRDVYINELFSLSLIQSLGEDVSSVYVEEFGREISKDEIFDVLVHEMMMCAVEADWRDYFPYLSWLPNKSFDTIVSTTEFRRDAIMNALIKKQKERIARGEARASYIDFLLEAERSAQLTDDQLMLLLSESILAAADTVLVTTEWTMYEIAKNPDKQELLYQEIREACGGEAVTEDDLPRLPYLNAVFHETLRLHSPVPVLPPRFVHDDTTLAGYDIAAGTQMMINVYACHMDEKVWESPGEWSPERFLGEGFEVADRYKTMAFGAGRRTCAGSLQAMNIACVAVARLVQELEWRLREGDGDKEDTMQFTALKLDPLHVHLKPRGRM train_WT_idx001411 train +propanal N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MGILSYLCYSLFYLSIFFIIRLLFQSRKFKNLPPGPTSLPIIGNLHHLKRPLNRTFKALTEKYGNVISLWFGSRLVVVVSSLSEFQECFTKNDVVLANRPRFLSGKYIFYNYTTLGSTSYGEHWRNLRRITSLDVLSNHRINNFAPIRRDETQRLIKKLAEDSSTKFAEVELTFRFFDMTFNNIMRMISGKRYYGDDCDISEVQEASQFRDMVSELLQLSGANNKTDFMPLLKFLDFENLEKRVKRIGEKNDVFLSGLLQEQRSKKERTNTMIDHLLNMQESQPEYYTDTIIKGLCLAMLLAGTDSSAVTLEWTMSNILNYPEVLKKVRDEVDTHVGQDRLVDESDLPKLTYLRNVIYETLRLYTPAPLLLPHSTADECIMGGYKVPRDTIVLINAWAIHRDPETWSEATTFKPERFDKKGELEKMIAFGMGRRACPGEGLALRAISMTLALLVQCFDWKRINDEKIDMSERDGFTMTKLLPLKAMCKTRPVVNKVFK train_WT_idx001412 train +4-bromophenylglyoxal N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MDLLLLEKSLIAVFVAVILATVISKLRGKKLKLPPGPIPIPIFGNWLQVGDDLNHRNLVDYAKKFGDLFLLRMGQRNLVVVSSPDLTKEVLLTQGVEFGSRTRNVVFDIFTGKGQDMVFTVYGEHWRKMRRIMTVPFFTNKVVQQNREGWEFEAASVVEDVKKNPDSATKGIVLRKRLQLMMYNNMFRIMFDRRFESEDDPLFLRLKALNGERSRLAQSFEYNYGDFIPILRPFLRGYLKICQDVKDRRIALFKKYFVDERKQIASSKPTGSEGLKCAIDHILEAEQKGEINEDNVLYIVENINVAAIETTLWSIEWGIAELVNHPEIQSKLRNELDTVLGPGVQVTEPDLHKLPYLQAVVKETLRLRMAIPLLVPHMNLHDAKLAGYDIPAESKILVNAWWLANNPNSWKKPEEFRPERFFEEESHVEANGNDFRYVPFGVGRRSCPGIILALPILGITIGRMVQNFELLPPPGQSKVDTSEKGGQFSLHILNHSIIVMKPRNC train_WT_idx001415 train +3-methoxyphenylglyoxal N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAVLSRMRLRWALLDTRVMGHGLCPQGARAKAAIPAALRDHESTEGPGTGQDRPRLRSLAELPGPGTLRFLFQLFLRGYVLHLHELQALNKAKYGPMWTTTFGTRTNVNLASAPLLEQVMRQEGKYPIRDSMEQWKEHRDHKGLSYGIFITQGQQWYHLRHSLNQRMLKPAEAALYTDALNEVISDFIARLDQVRTESASGDQVPDVAHLLYHLALEAICYILFEKRVGCLEPSIPEDTATFIRSVGLMFKNSVYVTFLPKWSRPLLPFWKRYMNNWDNIFSFGEKMIHQKVQEIEAQLQAAGPDGVQVSGYLHFLLTKELLSPQETVGTFPELILAGVDTTSNTLTWALYHLSKNPEIQEALHKEVTGVVPFGKVPQNKDFAHMPLLKAVIKETLRLYPVVPTNSRIITEKETEINGFLFPKNTQFVLCHYVVSRDPSVFPEPESFQPHRWLRKREDDNSGIQHPFGSVPFGYGVRSCLGRRIAELEMQLLLSRLIQKYEVVLSPGMGEVKSVSRIVLVPSKKVSLRFLQRQ train_WT_idx001416 train +1-naphthaldehyde N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MWKLWRAEEGAAALGGALFLLLFALGVRQLLKQRRPMGFPPGPPGLPFIGNIYSLAASSELPHVYMRKQSQVYGEIFSLDLGGISTVVLNGYDVVKECLVHQSEIFADRPCLPLFMKMTKMGGLLNSRYGRGWVDHRRLAVNSFRYFGYGQKSFESKILEETKFFNDAIETYKGRPFDFKQLITNAVSNITNLIIFGERFTYEDTDFQHMIELFSENVELAASASVFLYNAFPWIGILPFGKHQQLFRNAAVVYDFLSRLIEKASVNRKPQLPQHFVDAYLDEMDQGKNDPSSTFSKENLIFSVGELIIAGTETTTNVLRWAILFMALYPNIQGQVQKEIDLIMGPNGKPSWDDKCKMPYTEAVLHEVLRFCNIVPLGIFHATSEDAVVRGYSIPKGTTVITNLYSVHFDEKYWRDPEVFHPERFLDSSGYFAKKEALVPFSLGRRHCLGEHLARMEMFLFFTALLQRFHLHFPHELVPDLKPRLGMTLQPQPYLICAERR train_WT_idx001418 train +nadph CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C MLAKGLPPRSVLVKGCQTFLSAPREGLGRLRVPTGEGAGISTRSPRPFNEIPSPGDNGWLNLYHFWRETGTHKVHLHHVQNFQKYGPIYREKLGNVESVYVIDPEDVALLFKSEGPNPERFLIPPWVAYHQYYQRPIGVLLKKSAAWKKDRVALNQEVMAPEATKNFLPLLDAVSRDFVSVLHRRIKKAGSGNYSGDISDDLFRFAFESITNVIFGERQGMLEEVVNPEAQRFIDAIYQMFHTSVPMLNLPPDLFRLFRTKTWKDHVAAWDVIFSKADIYTQNFYWELRQKGSVHHDYRGILYRLLGDSKMSFEDIKANVTEMLAGGVDTTSMTLQWHLYEMARNLKVQDMLRAEVLAARHQAQGDMATMLQLVPLLKASIKETLRLHPISVTLQRYLVNDLVLRDYMIPAKTLVQVAIYALGREPTFFFDPENFDPTRWLSKDKNITYFRNLGFGWGVRQCLGRRIAELEMTIFLINMLENFRVEIQHLSDVGTTFNLILMPEKPISFTFWPFNQEATQQ train_WT_idx001419 train +p-tolualdehyde CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C MLARGLPLRSALVKACPPILSTVGEGWGHHRVGTGEGAGISTKTPRPYSEIPSPGDNGWLNLYHFWREKGSQRIHFRHIENFQKYGPIYREKLGNLESVYIIHPEDVAHLFKFEGSYPERYDIPPWLAYHRYYQKPIGVLFKKSGTWKKDRVVLNTEVMAPEAIKNFIPLLNPVSQDFVSLLHKRIKQQGSGKFVGDIKEDLFHFAFESITNVMFGERLGMLEETVNPEAQKFIDAVYKMFHTSVPLLNVPPELYRLFRTKTWRDHVAAWDTIFNKAEKYTEIFYQDLRRKTEFRNYPGILYCLLKSEKMLLEDVKANITEMLAGGVNTTSMTLQWHLYEMARSLNVQEMLREEVLNARRQAEGDISKMLQMVPLLKASIKETLRLHPISVTLQRYPESDLVLQDYLIPAKTLVQVAIYAMGRDPAFFSSPDKFDPTRWLSKDKDLIHFRNLGFGWGVRQCVGRRIAELEMTLFLIHILENFKVEMQHIGDVDTIFNLILTPDKPIFLVFRPFNQDPPQA train_WT_idx001420 train +4-fluorobenzaldehyde N[C@@H](Cc1ccccc1)C(=O)O MAAVVLENGVLSRKLSDFGQETSYIEDNSNQNGAISLIFSLKEEVGALAKVLRLFEENDINLTHIESRPSRLNKDEYEFFTYLDKRTKPVLGSIIKSLRNDIGATVHELSRDKEKNTVPWFPRTIQELDRFANQILSYGAELDADHPGFKDPVYRARRKQFADIAYNYRHGQPIPRVEYTEEEKQTWGTVFRTLKALYKTHACYEHNHIFPLLEKYCGFREDNIPQLEDVSQFLQTCTGFRLRPVAGLLSSRDFLGGLAFRVFHCTQYIRHGSKPMYTPEPDICHELLGHVPLFSDRSFAQFSQEIGLASLGAPDEYIEKLATIYWFTVEFGLCKEGDSIKAYGAGLLSSFGELQYCLSDKPKLLPLELEKTACQEYSVTEFQPLYYVAESFSDAKEKVRTFAATIPRPFSVRYDPYTQRVEVLDNTQQLKILADSINSEVGILCNALQKIKS train_WT_idx001421 train +4-bromobenzaldehyde CC1CNc2[nH]c(=N)nc(O)c2N1 MAAVVLENGVLSRKLSDFGQETSYIEDNSNQNGAISLIFSLKEEVGALAKVLRLFEENDINLTHIESRPSRLNKDEYEFFTYLDKRTKPVLGSIIKSLRNDIGATVHELSRDKEKNTVPWFPRTIQELDRFANQILSYGAELDADHPGFKDPVYRARRKQFADIAYNYRHGQPIPRVEYTEEEKQTWGTVFRTLKALYKTHACYEHNHIFPLLEKYCGFREDNIPQLEDVSQFLQTCTGFRLRPVAGLLSSRDFLGGLAFRVFHCTQYIRHGSKPMYTPEPDICHELLGHVPLFSDRSFAQFSQEIGLASLGAPDEYIEKLATIYWFTVEFGLCKEGDSIKAYGAGLLSSFGELQYCLSDKPKLLPLELEKTACQEYSVTEFQPLYYVAESFSDAKEKVRTFAATIPRPFSVRYDPYTQRVEVLDNTQQLKILADSINSEVGILCNALQKIKS train_WT_idx001422 train +p-nitrobenzaldehyde N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MAAVVLENGVLSRKLSDFGQETSYIEDNSNQNGAISLIFSLKEEVGALAKVLRLFEENDINLTHIESRPSRLNKDEYEFFTYLDKRTKPVLGSIIKSLRNDIGATVHELSRDKEKNTVPWFPRTIQELDRFANQILSYGAELDADHPGFKDPVYRARRKQFADIAYNYRHGQPIPRVEYTEEEKQTWGTVFRTLKALYKTHACYEHNHIFPLLEKYCGFREDNIPQLEDVSQFLQTCTGFRLRPVAGLLSSRDFLGGLAFRVFHCTQYIRHGSKPMYTPEPDICHELLGHVPLFSDRSFAQFSQEIGLASLGAPDEYIEKLATIYWFTVEFGLCKEGDSIKAYGAGLLSSFGELQYCLSDKPKLLPLELEKTACQEYSVTEFQPLYYVAESFSDAKEKVRTFAATIPRPFSVRYDPYTQRVEVLDNTQQLKILADSINSEVGILCNALQKIKS train_WT_idx001423 train +3-bromobenzaldehyde CC1CNc2[nH]c(=N)nc(O)c2N1 MPTPSAPSPQPKGFRRAVSEQDAKQAEAVTSPRFIGRRQSLIEDARKEREAAAAAAAAAVASSEPGNPLEAVVFEERDGNAVLNLLFSLRGTKPSSLSRAVKVFETFEAKIHHLETRPAQRPLAGSPHLEYFVRFEVPSGDLAALLSSVRRVSDDVRSAREDKVPWFPRKVSELDKCHHLVTKFDPDLDLDHPGFSDQVYRQRRKLIAEIAFQYKHGEPIPHVEYTAEEIATWKEVYVTLKGLYATHACREHLEGFQLLERYCGYREDSIPQLEDVSRFLKERTGFQLRPVAGLLSARDFLASLAFRVFQCTQYIRHASSPMHSPEPDCCHELLGHVPMLADRTFAQFSQDIGLASLGASDEEIEKLSTVYWFTVEFGLCKQNGELKAYGAGLLSSYGELLHSLSEEPEVRAFDPDTAAVQPYQDQTYQPVYFVSESFNDAKDKLRNYASRIQRPFSVKFDPYTLAIDVLDSPHTIQRSLEGVQDELHTLAHALSAIS train_WT_idx001424 train +d-glucose N[C@@H](Cc1ccc(O)cc1)C(=O)O MPTPSAPSPQPKGFRRAVSEQDAKQAEAVTSPRFIGRRQSLIEDARKEREAAAAAAAAAVASSEPGNPLEAVVFEERDGNAVLNLLFSLRGTKPSSLSRAVKVFETFEAKIHHLETRPAQRPLAGSPHLEYFVRFEVPSGDLAALLSSVRRVSDDVRSAREDKVPWFPRKVSELDKCHHLVTKFDPDLDLDHPGFSDQVYRQRRKLIAEIAFQYKHGEPIPHVEYTAEEIATWKEVYVTLKGLYATHACREHLEGFQLLERYCGYREDSIPQLEDVSRFLKERTGFQLRPVAGLLSARDFLASLAFRVFQCTQYIRHASSPMHSPEPDCCHELLGHVPMLADRTFAQFSQDIGLASLGASDEEIEKLSTVYWFTVEFGLCKQNGELKAYGAGLLSSYGELLHSLSEEPEVRAFDPDTAAVQPYQDQTYQPVYFVSESFNDAKDKLRNYASRIQRPFSVKFDPYTLAIDVLDSPHTIQRSLEGVQDELHTLAHALSAIS train_WT_idx001425 train +d-glucose [Fe+2] MPTPSAPSPQPKGFRRAVSEQDAKQAEAVTSPRFIGRRQSLIEDARKEREAAAAAAAAAVASSEPGNPLEAVVFEERDGNAVLNLLFSLRGTKPSSLSRAVKVFETFEAKIHHLETRPAQRPLAGSPHLEYFVRFEVPSGDLAALLSSVRRVSDDVRSAREDKVPWFPRKVSELDKCHHLVTKFDPDLDLDHPGFSDQVYRQRRKLIAEIAFQYKHGEPIPHVEYTAEEIATWKEVYVTLKGLYATHACREHLEGFQLLERYCGYREDSIPQLEDVSRFLKERTGFQLRPVAGLLSARDFLASLAFRVFQCTQYIRHASSPMHSPEPDCCHELLGHVPMLADRTFAQFSQDIGLASLGASDEEIEKLSTVYWFTVEFGLCKQNGELKAYGAGLLSSYGELLHSLSEEPEVRAFDPDTAAVQPYQDQTYQPVYFVSESFNDAKDKLRNYASRIQRPFSVKFDPYTLAIDVLDSPHTIQRSLEGVQDELHTLAHALSAIS train_WT_idx001426 train +d-glucose N[C@@H](Cc1ccccc1)C(=O)O MPTPSAPSPQPKGFRRAVSEQDAKQAEAVTSPRFIGRRQSLIEDARKEREAAAAAAAAAVASSEPGNPLEAVVFEERDGNAVLNLLFSLRGTKPSSLSRAVKVFETFEAKIHHLETRPAQRPLAGSPHLEYFVRFEVPSGDLAALLSSVRRVSDDVRSAREDKVPWFPRKVSELDKCHHLVTKFDPDLDLDHPGFSDQVYRQRRKLIAEIAFQYKHGEPIPHVEYTAEEIATWKEVYVTLKGLYATHACREHLEGFQLLERYCGYREDSIPQLEDVSRFLKERTGFQLRPVAGLLSARDFLASLAFRVFQCTQYIRHASSPMHSPEPDCCHELLGHVPMLADRTFAQFSQDIGLASLGASDEEIEKLSTVYWFTVEFGLCKQNGELKAYGAGLLSSYGELLHSLSEEPEVRAFDPDTAAVQPYQDQTYQPVYFVSESFNDAKDKLRNYASRIQRPFSVKFDPYTLAIDVLDSPHTIQRSLEGVQDELHTLAHALSAIS train_WT_idx001427 train +d-glucose N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MIEDNKENKDHSLERGRASLIFSLKNEVGGLIKALKIFQEKHVNLLHIESRKSKRRNSEFEIFVDCDINREQLNDIFHLLKSHTNVLSVNLPDNFTLKEDGMETVPWFPKKISDLDHCANRVLMYGSELDADHPGFKDNVYRKRRKYFADLAMNYKHGDPIPKVEFTEEEIKTWGTVFQELNKLYPTHACREYLKNLPLLSKYCGYREDNIPQLEDVSNFLKERTGFSIRPVAGYLSPRDFLSGLAFRVFHCTQYVRHSSDPFYTPEPDTCHELLGHVPLLAEPSFAQFSQEIGLASLGASEEAVQKLATCYFFTVEFGLCKQDGQLRVFGAGLLSSISELKHALSGHAKVKPFDPKITCKQECLITTFQDVYFVSESFEDAKEKMREFTKTIKRPFGVKYNPYTRSIQILKDTKSITSAMNELQHDLDVVSDALAKVSRKPSI train_WT_idx001428 train +d-glucuronate [Fe+2] MIEDNKENKDHSLERGRASLIFSLKNEVGGLIKALKIFQEKHVNLLHIESRKSKRRNSEFEIFVDCDINREQLNDIFHLLKSHTNVLSVNLPDNFTLKEDGMETVPWFPKKISDLDHCANRVLMYGSELDADHPGFKDNVYRKRRKYFADLAMNYKHGDPIPKVEFTEEEIKTWGTVFQELNKLYPTHACREYLKNLPLLSKYCGYREDNIPQLEDVSNFLKERTGFSIRPVAGYLSPRDFLSGLAFRVFHCTQYVRHSSDPFYTPEPDTCHELLGHVPLLAEPSFAQFSQEIGLASLGASEEAVQKLATCYFFTVEFGLCKQDGQLRVFGAGLLSSISELKHALSGHAKVKPFDPKITCKQECLITTFQDVYFVSESFEDAKEKMREFTKTIKRPFGVKYNPYTRSIQILKDTKSITSAMNELQHDLDVVSDALAKVSRKPSI train_WT_idx001429 train +d-sorbitol CC(O)C(O)C1CNc2[nH]c(=N)nc(O)c2N1 MQPAMMMFSSKYWARRGFSLDSAVPEEHQLLGSSTLNKPNSGKNDDKGNKGSSKREAATESGKTAVVFSLKNEVGGLVKALRLFQEKRVNMVHIESRKSRRRSSEVEIFVDCECGKTEFNELIQLLKFQTTIVTLNPPENIWTEEEELEDVPWFPRKISELDKCSHRVLMYGSELDADHPGFKDNVYRQRRKYFVDVAMGYKYGQPIPRVEYTEEETKTWGVVFRELSKLYPTHACREYLKNFPLLTKYCGYREDNVPQLEDVSMFLKERSGFTVRPVAGYLSPRDFLAGLAYRVFHCTQYIRHGSDPLYTPEPDTCHELLGHVPLLADPKFAQFSQEIGLASLGASDEDVQKLATCYFFTIEFGLCKQEGQLRAYGAGLLSSIGELKHALSDKACVKAFDPKTTCLQECLITTFQEAYFVSESFEEAKEKMRDFAKSITRPFSVYFNPYTQSIEILKDTRSIENVVQDLRSDLNTVCDALNKMNQYLGI train_WT_idx001430 train +nadp+ [Cu+2] MAGRARSGLLLLLLGLLALQSSCLAFRSPLSVFKRFKETTRSFSNECLGTIGPVTPLDASDFALDIRMPGVTPKESDTYFCMSMRLPVDEEAFVIDFKPRASMDTVHHMLLFGCNMPSSTGSYWFCDEGTCTDKANILYAWARNAPPTRLPKGVGFRVGGETGSKYFVLQVHYGDISAFRDNHKDCSGVSVHLTRVPQPLIAGMYLMMSVDTVIPPGEKVVNADISCQYKMYPMHVFAYRVHTHHLGKVVSGYRVRNGQWTLIGRQNPQLPQAFYPVEHPVDVTFGDILAARCVFTGEGRTEATHIGGTSSDEMCNLYIMYYMEAKYALSFMTCTKNVAPDMFRTIPAEANIPIPVKPDMVMMHGHHKEAENKEKSALMQQPKQGEEEVLEQGDFYSLLSKLLGEREDVHVHKYNPTEKTESGSDLVAEIANVVQKKDLGRSDAREGAEHEEWGNAILVRDRIHRFHQLESTLRPAESRAFSFQQPGEGPWEPEPSGDFHVEEELDWPGVYLLPGQVSGVALDSKNNLVIFHRGDHVWDGNSFDSKFVYQQRGLGPIEEDTILVIDPNNAEILQSSGKNLFYLPHGLSIDTDGNYWVTDVALHQVFKLDPHSKEGPLLILGRSMQPGSDQNHFCQPTDVAVEPSTGAVFVSDGYCNSRIVQFSPSGKFVTQWGEESSGSSPRPGQFSVPHSLALVPHLDQLCVADRENGRIQCFKTDTKEFVREIKHASFGRNVFAISYIPGFLFAVNGKPYFGDQEPVQGFVMNFSSGEIIDVFKPVRKHFDMPHDIVASEDGTVYIGDAHTNTVWKFTLTEKMEHRSVKKAGIEVQEIKEAEAVVEPKVENKPTSSELQKMQEKQKLSTEPGSGVSVVLITTLLVIPVLVLLAIVMFIRWKKSRAFGDHDRKLESSSGRVLGRFRGKGSGGLNLGNFFASRKGYSRKGFDRVSTEGSDQEKDEDDGTESEEEYSAPLPKPAPSS train_WT_idx001431 train +glyceraldehyde O=C1O[C@H]([C@@H](O)CO)C([O-])=C1O MDSFPVINMEKLEGQERAATMKLINDACENWGFFELVNHSIPVELMDEVERLTKEHYKKCMEQRFKELMASKVEGAVVDANDMDWESTFFIRHLPVSNLSEIPDLTDEHRKVMKEFAEKLEKLAEQVLDLLCENLGLEKGYLKMAFAGTTTGLPTFGTKVSNYPPCPRPELFKGLRAHTDAGGLILLFQDDRVAGLQLLKDGEWVDVPPMNHSIVINLGDQVEVITNGKYKSVMHRVVAQTDGNRMSLASFYNPGSDAVIFPAPALVEKEAEEKKEVYPKFVFEDYMNLYAGLKFQAKEPRFEVMKMKAVETANLSPITT train_WT_idx001434 train +glyceraldehyde CNC[C@H](O)c1ccc(O)c(O)c1 MLLAALYCLLWSFRTSAGHFPRACASSKSLTEKECCPPWAGDGSPCGRLSGRGSCQDVILSTAPLGPQFPFTGVDDRESWPSIFYNRTCQCFSNFMGFNCGSCKFGFRGPRCTERRLLVRRNIFDLSVPEKNKFLAYLTLAKHTTSPDYVIPTGTYGQMNHGTTPLFNDVSVYDLFVWMHYYVSRDTLLGDSEVWRDIDFAHEAPGFLPWHRLFLLLWEQEIQKLTGDENFTIPYWDWRDAENCDVCTDEYMGGRNPANPNLLSPASFFSSWQIVCSRLEEYNSRQALCNGTSEGPLLRNPGNHDKARTPRLPSSADVEFCLSLTQYESGSMDKAANFSFRNTLEGFADPVTGIADASQSSMHNALHIYMNGTMSQVPGSANDPIFLLHHAFVDSIFEQWLRKYHPLQDVYPEANAPIGHNRESYMVPFIPLYRNGDFFISSKDXGYDYSYLQDSEPDIFQDYIKPYLEQAQRIWPWLIGAAVVGSVLTAVLGGLTSLLCRRKRNQLPEEKQPLLMEKEDYHNLMYQSHL train_WT_idx001436 train +9-cis-retinal CNC[C@H](O)c1ccc(O)c(O)c1 MSELEKAVVALIDVFHQYSGREGDKHKLKKSELKELINNELSHFLEEIKEQEVVDKVMETLDSDGDGECDFQEFMAFVAMITTACHEFFEHE train_WT_idx001437 train +9-cis-retinal O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 MSLIATVGPTGGVKNRLNIVDFVKNEKFFTLYVRSLELLQAKEQHDYSSFFQLAGIHGLPFTEWAKERPSMNLYKAGYCTHGQVLFPTWHRTYLSVLEQILQGAAIEVAKKFTSNQTDWVQAAQDLRQPYWDWGFELMPPDEVIKNEEVNITNYDGKKISVKNPILRYHFHPIDPSFKPYGDFATWRTTVRNPDRNRREDIPGLIKKMRLEEGQIREKTYNMLKFNDAWERFSNHGISDDQHANSLESVHDDIHVMVGYGKIEGHMDHPFFAAFDPIFWLHHTNVDRLLSLWKAINPDVWVTSGRNRDGTMGIAPNAQINSETPLEPFYQSGDKVWTSASLADTARLGYSYPDFDKLVGGTKELIRDAIDDLIDERYGSKPSSGARNTAFDLLADFKGITKEHKEDLKMYDWTIHVAFKKFELKESFSLLFYFASDGGDYDQENCFVGSINAFRGTAPETCANCQDNENLIQEGFIHLNHYLARDLESFEPQDVHKFLKEKGLSYKLYSRGDKPLTSLSVKIEGRPLHLPPGEHRPKYDHTQARVVFDDVAVHVIN train_WT_idx001438 train +nadph O=C(O)Cc1ccc(O)c(O)c1 MSLIATVGPTGGVKNRLNIVDFVKNEKFFTLYVRSLELLQAKEQHDYSSFFQLAGIHGLPFTEWAKERPSMNLYKAGYCTHGQVLFPTWHRTYLSVLEQILQGAAIEVAKKFTSNQTDWVQAAQDLRQPYWDWGFELMPPDEVIKNEEVNITNYDGKKISVKNPILRYHFHPIDPSFKPYGDFATWRTTVRNPDRNRREDIPGLIKKMRLEEGQIREKTYNMLKFNDAWERFSNHGISDDQHANSLESVHDDIHVMVGYGKIEGHMDHPFFAAFDPIFWLHHTNVDRLLSLWKAINPDVWVTSGRNRDGTMGIAPNAQINSETPLEPFYQSGDKVWTSASLADTARLGYSYPDFDKLVGGTKELIRDAIDDLIDERYGSKPSSGARNTAFDLLADFKGITKEHKEDLKMYDWTIHVAFKKFELKESFSLLFYFASDGGDYDQENCFVGSINAFRGTAPETCANCQDNENLIQEGFIHLNHYLARDLESFEPQDVHKFLKEKGLSYKLYSRGDKPLTSLSVKIEGRPLHLPPGEHRPKYDHTQARVVFDDVAVHVIN train_WT_idx001440 train +pyridine-3-aldehyde CC(C(=O)O)c1ccc(O)c(O)c1 MSLIATVGPTGGVKNRLNIVDFVKNEKFFTLYVRSLELLQAKEQHDYSSFFQLAGIHGLPFTEWAKERPSMNLYKAGYCTHGQVLFPTWHRTYLSVLEQILQGAAIEVAKKFTSNQTDWVQAAQDLRQPYWDWGFELMPPDEVIKNEEVNITNYDGKKISVKNPILRYHFHPIDPSFKPYGDFATWRTTVRNPDRNRREDIPGLIKKMRLEEGQIREKTYNMLKFNDAWERFSNHGISDDQHANSLESVHDDIHVMVGYGKIEGHMDHPFFAAFDPIFWLHHTNVDRLLSLWKAINPDVWVTSGRNRDGTMGIAPNAQINSETPLEPFYQSGDKVWTSASLADTARLGYSYPDFDKLVGGTKELIRDAIDDLIDERYGSKPSSGARNTAFDLLADFKGITKEHKEDLKMYDWTIHVAFKKFELKESFSLLFYFASDGGDYDQENCFVGSINAFRGTAPETCANCQDNENLIQEGFIHLNHYLARDLESFEPQDVHKFLKEKGLSYKLYSRGDKPLTSLSVKIEGRPLHLPPGEHRPKYDHTQARVVFDDVAVHVIN train_WT_idx001441 train +pyridine-3-aldehyde CCOc1ccc(O)cc1 MSLIATVGPTGGVKNRLNIVDFVKNEKFFTLYVRSLELLQAKEQHDYSSFFQLAGIHGLPFTEWAKERPSMNLYKAGYCTHGQVLFPTWHRTYLSVLEQILQGAAIEVAKKFTSNQTDWVQAAQDLRQPYWDWGFELMPPDEVIKNEEVNITNYDGKKISVKNPILRYHFHPIDPSFKPYGDFATWRTTVRNPDRNRREDIPGLIKKMRLEEGQIREKTYNMLKFNDAWERFSNHGISDDQHANSLESVHDDIHVMVGYGKIEGHMDHPFFAAFDPIFWLHHTNVDRLLSLWKAINPDVWVTSGRNRDGTMGIAPNAQINSETPLEPFYQSGDKVWTSASLADTARLGYSYPDFDKLVGGTKELIRDAIDDLIDERYGSKPSSGARNTAFDLLADFKGITKEHKEDLKMYDWTIHVAFKKFELKESFSLLFYFASDGGDYDQENCFVGSINAFRGTAPETCANCQDNENLIQEGFIHLNHYLARDLESFEPQDVHKFLKEKGLSYKLYSRGDKPLTSLSVKIEGRPLHLPPGEHRPKYDHTQARVVFDDVAVHVIN train_WT_idx001443 train +glucuronate CC(C)(C)c1ccc(O)cc1 MSRVVITGVSGTIANRLEINDFVKNDKFFSLYIQALQVMSSVPPQENVRSFFQIGGIHGLPYTPWDGITGDQPFDPNTQWGGYCTHGSVLFPTWHRPYVLLYEQILHKHVQDIAATYTTSDKAAWVQAAANLRQPYWDWAANAVPPDQVIVSKKVTITGSNGHKVEVDNPLYHYKFHPIDSSFPRPYSEWPTTLRQPNSSRPNATDNVAKLRNVLRASQENITSNTYSMLTRVHTWKAFSNHTVGDGGSTSNSLEAIHDGIHVDVGGGGHMGDPAVAAFDPIFFLHHCNVDRLLSLWAAINPGVWVSPGDSEDGTFILPPEAPVDVSTPLTPFSNTETTFWASGGITDTTKLGYTYPEFNGLDLGNAQAVKAAIGNIVNRLYGASVFSGFAAATSAIGAGSVASLAADVPLEKAPAPAPEAAAQPPVPAPAHVEPAVRAVSVHAAAAQPHAEPPVHVSAGGHPSPHGFYDWTARIEFKKYEFGSSFSVLLFLGPVPEDPEQWLVSPNFVGAHHAFVNSAAGHCANCRSQGNVVVEGFVHLTKYISEHAGLRSLNPEVVEPYLTNELHWRVLKADGSVGQLESLEVSVYGTPMNLPVGAMFPVPGNRRHFHGITHGRVGGSRHAIV train_WT_idx001446 train +d-galactose CC(C)(C)c1ccc(O)c(O)c1 MSRVVITGVSGTIANRLEINDFVKNDKFFSLYIQALQVMSSVPPQENVRSFFQIGGIHGLPYTPWDGITGDQPFDPNTQWGGYCTHGSVLFPTWHRPYVLLYEQILHKHVQDIAATYTTSDKAAWVQAAANLRQPYWDWAANAVPPDQVIVSKKVTITGSNGHKVEVDNPLYHYKFHPIDSSFPRPYSEWPTTLRQPNSSRPNATDNVAKLRNVLRASQENITSNTYSMLTRVHTWKAFSNHTVGDGGSTSNSLEAIHDGIHVDVGGGGHMGDPAVAAFDPIFFLHHCNVDRLLSLWAAINPGVWVSPGDSEDGTFILPPEAPVDVSTPLTPFSNTETTFWASGGITDTTKLGYTYPEFNGLDLGNAQAVKAAIGNIVNRLYGASVFSGFAAATSAIGAGSVASLAADVPLEKAPAPAPEAAAQPPVPAPAHVEPAVRAVSVHAAAAQPHAEPPVHVSAGGHPSPHGFYDWTARIEFKKYEFGSSFSVLLFLGPVPEDPEQWLVSPNFVGAHHAFVNSAAGHCANCRSQGNVVVEGFVHLTKYISEHAGLRSLNPEVVEPYLTNELHWRVLKADGSVGQLESLEVSVYGTPMNLPVGAMFPVPGNRRHFHGITHGRVGGSRHAIV train_WT_idx001447 train +5alpha-androstane-3alpha-ol-17-one CC(C(=O)O)c1ccc(O)c(O)c1 MSRVVITGVSGTIANRLEINDFVKNDKFFSLYIQALQVMSSVPPQENVRSFFQIGGIHGLPYTPWDGITGDQPFDPNTQWGGYCTHGSVLFPTWHRPYVLLYEQILHKHVQDIAATYTTSDKAAWVQAAANLRQPYWDWAANAVPPDQVIVSKKVTITGSNGHKVEVDNPLYHYKFHPIDSSFPRPYSEWPTTLRQPNSSRPNATDNVAKLRNVLRASQENITSNTYSMLTRVHTWKAFSNHTVGDGGSTSNSLEAIHDGIHVDVGGGGHMGDPAVAAFDPIFFLHHCNVDRLLSLWAAINPGVWVSPGDSEDGTFILPPEAPVDVSTPLTPFSNTETTFWASGGITDTTKLGYTYPEFNGLDLGNAQAVKAAIGNIVNRLYGASVFSGFAAATSAIGAGSVASLAADVPLEKAPAPAPEAAAQPPVPAPAHVEPAVRAVSVHAAAAQPHAEPPVHVSAGGHPSPHGFYDWTARIEFKKYEFGSSFSVLLFLGPVPEDPEQWLVSPNFVGAHHAFVNSAAGHCANCRSQGNVVVEGFVHLTKYISEHAGLRSLNPEVVEPYLTNELHWRVLKADGSVGQLESLEVSVYGTPMNLPVGAMFPVPGNRRHFHGITHGRVGGSRHAIV train_WT_idx001448 train +5alpha-androstane-3alpha-ol-17-one CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MDTTVPTFSLAELQQGLHQDEFRRCLRDKGLFYLTDCGLTDTELKSAKDLVIDFFEHGSEAEKRAVTSPVPTMRRGFTGLESESTAQITNTGSYSDYSMCYSMGTADNLFPSGDFERIWTQYFDRQYTASRAVAREVLRATGTEPDGGVEAFLDCEPLLRFRYFPQVPEHRSAEEQPLRMAPHYDLSMVTLIQQTPCANGFVSLQAEVGGAFTDLPYRPDAVLVFCGAIATLVTGGQVKAPRHHVAAPRRDQIAGSSRTSSVFFLRPNADFTFSVPLARECGFDVSLDGETATFQDWIGGNYVNIRRTSKA train_WT_idx001450 train +5alpha-androstane-3alpha-ol-17-one CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O MDTTVPTFSLAELQQGLHQDEFRRCLRDKGLFYLTDCGLTDTELKSAKDLVIDFFEHGSEAEKRAVTSPVPTMRRGFTGLESESTAQITNTGSYSDYSMCYSMGTADNLFPSGDFERIWTQYFDRQYTASRAVAREVLRATGTEPDGGVEAFLDCEPLLRFRYFPQVPEHRSAEEQPLRMAPHYDLSMVTLIQQTPCANGFVSLQAEVGGAFTDLPYRPDAVLVFCGAIATLVTGGQVKAPRHHVAAPRRDQIAGSSRTSSVFFLRPNADFTFSVPLARECGFDVSLDGETATFQDWIGGNYVNIRRTSKA train_WT_idx001451 train +5alpha-androstane-3alpha-ol-17-one CCCCCC(/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)OO MSRQSISLRFPLLLLLLSPSPVFSADPGAPAPVNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPEIWTWLRTTLRPSPSFIHFLLTHGRWLWDFVNATFIRDTLMRLVLTVRSNLIPSPPTYNIAHDYISWESFSNVSYYTRILPSVPRDCPTPMDTKGKKQLPDAEFLSRRFLLRRKFIPDPQSTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDNLERQYQLRLFKDGKLKYQMLNGEVYPPSVEEAPVLMHYPRGIPPQSQMAVGQEVFGLLPGLMLYATIWLREHNRVCDLLKAEHPTWGDEQLFQTARLILIGETIKIVIEEYVQQLSGYFLQLKFDPELLFGAQFQYRNRIAMEFNQLYHWHPLMPDSFRVGPQDYSYEQFLFNTSMLVDYGVEALVDAFSRQPAGRIGGGRNIDHHILHVAVDVIKESRVLRLQPFNEYRKRFGMKPYTSFQELTGEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEMGAPFSLKGLLGNPICSPEYWKASTFGGEVGFNLVKTATLKKLVCLNTKTCPYVSFHVPDPRQEDRPGVERPPTEL train_WT_idx001453 train +5alpha-androstane-3alpha-ol-17-one COc1ccccc1O MSRQSISLRFPLLLLLLSPSPVFSADPGAPAPVNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPEIWTWLRTTLRPSPSFIHFLLTHGRWLWDFVNATFIRDTLMRLVLTVRSNLIPSPPTYNIAHDYISWESFSNVSYYTRILPSVPRDCPTPMDTKGKKQLPDAEFLSRRFLLRRKFIPDPQSTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDNLERQYQLRLFKDGKLKYQMLNGEVYPPSVEEAPVLMHYPRGIPPQSQMAVGQEVFGLLPGLMLYATIWLREHNRVCDLLKAEHPTWGDEQLFQTARLILIGETIKIVIEEYVQQLSGYFLQLKFDPELLFGAQFQYRNRIAMEFNQLYHWHPLMPDSFRVGPQDYSYEQFLFNTSMLVDYGVEALVDAFSRQPAGRIGGGRNIDHHILHVAVDVIKESRVLRLQPFNEYRKRFGMKPYTSFQELTGEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEMGAPFSLKGLLGNPICSPEYWKASTFGGEVGFNLVKTATLKKLVCLNTKTCPYVSFHVPDPRQEDRPGVERPPTEL train_WT_idx001455 train +5alpha-androstane-3alpha-ol-17-one CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-] MLARALLLCAVLALSHTANPCCSHPCQNRGVCMSVGFDQYKCDCTRTGFYGENCSTPEFLTRIKLFLKPTPNTVHYILTHFKGFWNVVNNIPFLRNAIMSYVLTSRSHLIDSPPTYNADYGYKSWEAFSNLSYYTRALPPVPDDCPTPLGVKGKKQLPDSNEIVEKLLLRRKFIPDPQGSNMMFAFFAQHFTHQFFKTDHKRGPAFTNGLGHGVDLNHIYGETLARQRKLRLFKDGKMKYQIIDGEMYPPTVKDTQAEMIYPPQVPEHLRFAVGQEVFGLVPGLMMYATIWLREHNRVCDVLKQEHPEWGDEQLFQTSRLILIGETIKIVIEDYVQHLSGYHFKLKFDPELLFNKQFQYQNRIAAEFNTLYHWHPLLPDTFQIHDQKYNYQQFIYNNSILLEHGITQFVESFTRQIAGRVAGGRNVPPAVQKVSQASIDQSRQMKYQSFNEYRKRFMLKPYESFEELTGEKEMSAELEALYGDIDAVELYPALLVEKPRPDAIFGETMVEVGAPFSLKGLMGNVICSPAYWKPSTFGGEVGFQIINTASIQSLICNNVKGCPFTSFSVPDPELIKTVTINASSSRSGLDDINPTVLLKERSTEL train_WT_idx001456 train +5alpha-androstane-3alpha-ol-17-one C[N+](C)(C)[C@@H](Cc1cnc[nH]1)C(=O)[O-] MPSAESMTPSSALGQLKATGQHVLSKLQQQTSNADIIDIRRVAVEINLKTEITSMFRPKDGPRQLPTLLLYNERGLQLFERITYLEEYYLTNDEIKILTKHATEMASFIPSGAMIIELGSGNLRKVNLLLEALDNAGKAIDYYALDLSREELERTLAQVPSYKHVKCHGLLGTYDDGRDWLKAPENINKQKCILHLGSSIGNFNRSDAATFLKGFTDVLGPNDKMLIGVDACNDPARVYHAYNDKVGITHEFILNGLRNANEIIGETAFIEGDWRVIGEYVYDEEGGRHQAFYAPTRDTMVMGELIRSHDRIQIEQSLKYSKEESERLWSTAGLEQVSEWTYGNEYGLHLLAKSRMSFSLIPSVYARSALPTLDDWEALWATWDVVTRQMLPQEELLEKPIKLRNACIFYLGHIPTFLDIQLTKTTKQAPSEPAHFCKIFERGIDPDVDNPELCHAHSEIPDEWPPVEEILTYQETVRSRLRGLYAHGIANIPRNVGRAIWVGFEHELMHIETLLYMMLQSDKTLIPTHIPRPDFDKLARKAESERVPNQWFKIPAQEITIGLDDPEDGSDINKHYGWDNEKPPRRVQVAAFQAQGRPITNEEYAQYLLEKNIDKLPASWARLDNENISNGTTNSVSGHHSNRTSKQQLPSSFLEKTAVRTVYGLVPLKHALDWPVFASYDELAGCAAYMGGRIPTFEETRSIYAYADALKKKKEAERQLGRTVPAVNAHLTNNGVEITPPSSPSSETPAESSSPSDSNTTLITTEDLFSDLDGANVGFHNWHPMPITSKGNTLVGQGELGGVWEWTSSVLRKWEGFEPMELYPGYTADFFDEKHNIVLGGSWATHPRIAGRKSFVNWYQRNYPYAWVGARVVRDL train_WT_idx001457 train +5alpha-androstane-3alpha-ol-17-one N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MVKTVAVMVGSLRKDSLAHKLMKVLQK train_WT_idx001458 train +nad+ [Fe+2] MTNALLSIAVLLFSMLSLAQAETHTFNWTTGWDYRNVDGLKSRPVITCNGQFPWPDITVNKGDRVQIYLTNGMNNTNTSMHFHGLFQNGTASMDGVPFLTQCPIAPGSTMLYNFTVDYNVGTYWYHSHTDGQYEDGMKGLFIIKDDSFPYDYDEELSLSLSEWYHDLVTDLTKSFMSVYNPTGAEPIPQNLIVNNTMNLTWEVQPDTTYLLRIVNVGGFVSQYFWIEDHEMTVVEIDGITTEKNVTDMLYITVAQRYTVLVHTKNDTDKNFAIMQKFDDTMLDVIPSDLQLNATSYMVYNKTAALPTQNYVDSIDNFLDDFYLQPYEKEAIYGEPDHVITVDVVMDNLKNGVNYAFFNNITYTAPKVPTLMTVLSSGDQANNSEIYGSNTHTFILEKDEIVEIVLNNQDTGTHPFHLHGHAFQTIQRDRTYDDALGEVPHSFDPDNHPAFPEYPMRRDTLYVRPQSNFVIRFKADNPGVWFFHCHIEWHLLQGLGLVLVEDPFGIQDAHSQQLSENHLEVCQSCSVATEGNAAANTLDLTDLTGENVQHAFIPTGFTKKGIIAMTFSCFAGILGIITIAIYGMMDMEDATEKVIRDLHVDPEVLLNEVDENEERQVNEDRHSTEKHQFLTKAKRFF train_WT_idx001460 train +nad+ [Fe+2] MDRRKFIKTSLFSALGFSVGGLSLLSCGGGGTTGSSSGQGSGTLSKQSLNIPGYFLFPDGQRVSITAKWTTLEVIPGKSTDMLVYEIDNEYNPVIFLRKGQTFSADFVNNSGEDSIIHWHGFRAPWKSDGHPYYAVKDGETYSYPDFTIIDRSGTYFYHPHPHGRTGYQVYYGLAGMIIIEDEDEDNLKQALDLEYGVIDIPLIIQDKTFDSSGQLVYNPMGHMGFWGDTILVNLTPNPYMDVERKIYRFRILNGSNARPYRLALLRGNQRMRFWVIGVEGGLLDTPKEVNEILVAPGERIDILVDFRDASVNDVIKLYNFPHNLIGMGMIGMRMGMGMERGMGMGNGMNMDMGMADNSEFEVMEFRVTKDSAYDKSIPQRLSEVTPINTDGAQVQRITLGMRRMVFTINGETWEDGYANPQDINNPKVLFEQNNGDVVIIEYVNNTGMYHPMHIHGFQFQVLERSLGPLRATDLGWKDTVIVAPMETVRIAVDMSHPYNEHQIYLLHCHILEHHDEGMMVNYRVNA train_WT_idx001461 train +nad+ [Cu+2] MNLEKFVDELPIPEVAEPVKKNPRQTYYEIAMEEVFLKVHRGLPPTKLWTYNGSLPGPTIKANRNEKVKVKWMNKLPLKHFLPVDHTIHAGHHDEPEVKTVVHLHGGVTPASSDGYPEAWFSRDFEATGPFFEREVYEYPNHQQACTLWYHDHAMALTRLNVYAGLAGFYLISDAFEKSLELPKDEYDIPLMIMDRTFQEDGALFYPSRPNNTPEESDLPDPSIVPFFCGETILVNGKVWPYLEVEPRKYRFRILNASNTRTYELHLDNDATILQIGSDGGFLPRPVQHQSFSIAPAERFDVIIDFSAYENKTIVLKNTAGCGQEVNPETDANIMQFKVTRPLKGRAAKTLRPIFKPLPPLRPSRADNERTLTLTGTQDKYGRPILLLDNRFWNDPVTENPRLGSVEVWNIVNPTRGTHPIHLHLVQFRVIDRRPFDTDIYQSTGEIVYTGPNEAPPLHEQGYKDTIQAHAGEVIRIIARFVPYSGRYVWHCHILEHEDYDMMRPMDII train_WT_idx001462 train +nad+ Oc1nc(O)c2nc[nH]c2n1 MSLDLQGLAQAAARGPFVRVLVVETRGSTPREVGAEMRVWPDHTQGTIGGGTLEAEAITIARGLTAPALRRFPLGPALGQCCGGAVTLAFEPLDAESLTRIAGPFHARPLTGPDMPLAVQRALSLARNSGQRPPLLLDGWLIERLAPPAQELWIWGAGHVGRALVATLAPLPHWSIRWADFDESRFPEPIPETVMPVIAENPADLVPLAAASAHHLILTYSHALDLELCHRILRHGFAACGLIGSQTKWSRFQRRLRDLGHAHAQISRIACPIGDPRLGKEPQAIAISVAAALLRERVGHAGLTVNTEGQTG train_WT_idx001463 train +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MKSTKILILGAGPAGFSAAKAALGKCDDITMINSEKYLPYYRPRLNEIIAKNKSIDDILIKKNDWYEKNNIKVITSEFATSIDPNNKLVTLKSGEKIKYEKLIIASGSIANKIKVPHADEIFSLYSYDDALKIKDECKNKGKAFIIGGGILGIELAQAIIDSGTPASIGIILEYPLERQLDRDGGLFLKDKLDRLGIKIYTNSNFEEMGDLIRSSCVITAVGVKPNLDFIKDTEIASKRGILVNDHMETSIKDIYACGDVAEFYGKNPGLINIANKQGEVAGLNACGEDASYSEIIPSPILKVSGISIISCGDIENNKPSKVFRSTQEDKYIVCMLKENKIDAAAVIGDVSLGTKLKKAIDSSKSFDNISSLDAILNNL train_WT_idx001465 train +3alpha-hydroxy-5beta-pregnane-20-one N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MTTAVTAAVSFPSTKTTSLSARSSSVISPDKISYKKVPLYYRNVSATGKMGPIRAQIASDVEAPPPAPAKVEKHSKKMEEGITVNKFKPKTPYVGRCLLNTKITGDDAPGETWHMVFSHEGEIPYREGQSVGVIPDGEDKNGKPHKLRLYSIASSALGDFGDAKSVSLCVKRLIYTNDAGETIKGVCSNFLCDLKPGAEVKLTGPVGKEMLMPKDPNATIIMLGTGTGIAPFRSFLWKMFFEKHDDYKFNGLAWLFLGVPTSSSLLYKEEFEKMKEKAPDNFRLDFAVSREQTNEKGEKMYIQTRMAQYAVELWEMLKKDNTYFYMCGLKGMEKGIDDIMVSLAAAEGIDWIEYKRQLKKAEQWNVEVY train_WT_idx001466 train +nadph [Cd+2] MTTAVTAAVSFPSTKTTSLSARSSSVISPDKISYKKVPLYYRNVSATGKMGPIRAQIASDVEAPPPAPAKVEKHSKKMEEGITVNKFKPKTPYVGRCLLNTKITGDDAPGETWHMVFSHEGEIPYREGQSVGVIPDGEDKNGKPHKLRLYSIASSALGDFGDAKSVSLCVKRLIYTNDAGETIKGVCSNFLCDLKPGAEVKLTGPVGKEMLMPKDPNATIIMLGTGTGIAPFRSFLWKMFFEKHDDYKFNGLAWLFLGVPTSSSLLYKEEFEKMKEKAPDNFRLDFAVSREQTNEKGEKMYIQTRMAQYAVELWEMLKKDNTYFYMCGLKGMEKGIDDIMVSLAAAEGIDWIEYKRQLKKAEQWNVEVY train_WT_idx001467 train +nadph CC1=C(Br)C(=O)C(C(C)C)=C(Br)C1=O MTTAVTAAVSFPSTKTTSLSARSSSVISPDKISYKKVPLYYRNVSATGKMGPIRAQIASDVEAPPPAPAKVEKHSKKMEEGITVNKFKPKTPYVGRCLLNTKITGDDAPGETWHMVFSHEGEIPYREGQSVGVIPDGEDKNGKPHKLRLYSIASSALGDFGDAKSVSLCVKRLIYTNDAGETIKGVCSNFLCDLKPGAEVKLTGPVGKEMLMPKDPNATIIMLGTGTGIAPFRSFLWKMFFEKHDDYKFNGLAWLFLGVPTSSSLLYKEEFEKMKEKAPDNFRLDFAVSREQTNEKGEKMYIQTRMAQYAVELWEMLKKDNTYFYMCGLKGMEKGIDDIMVSLAAAEGIDWIEYKRQLKKAEQWNVEVY train_WT_idx001468 train +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MREDTKVYDITIIGGGPVGLFTAFYGGMRQASVKIIESLPQLGGQLSALYPEKYIYDVAGFPKIRAQELINNLKEQMAKFDQTICLEQAVESVEKQADGVFKLVTNEETHYSKTVIITAGNGAFKPRKLELENAEQYEGKNLHYFVDDLQKFAGRRVAILGGGDSAVDWALMLEPIAKEVSIIHRRDKFRAHEHSVENLHASKVNVLTPFVPAELIGEDKIEQLVLEEVKGDRKEILEIDDLIVNYGFVSSLGPIKNWGLDIEKNSIVVKSTMETNIEGFFAAGDICTYEGKVNLIASGFGEAPTAVNNAKAYMDPKARVQPLHSTSLFENK train_WT_idx001469 train +5alpha-androstane-3,17-dione N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MATVMAAAVSSFPSSSAVVAKASPASPCAAPHFRPRAVRAAIRAQASAVEAPATAKAKKESKKQEEGVVTNLYKPKEPYVGRCLLNTKITGDDAPGETWHMVFSTEGKIPYREGQSIGVIADGVDKNGKPHKVRLYSIASSAIGDFGDSKTVSLCVKRLIYTNDAGEIVKGVCSNFLCDLQPGDNVQITGPVGKEMLMPKDPNATIIMLATGTGIAPFRSFLWKMFFEKHDDYKFNGLGWLFLGVPTSSSLLYKEEFGKMKERAPENFRVDYAVSREQTNAAGERMYIQTRMAEYKEELWELLKKDNTYVYMCGLKGMEKGIDDIMVSLAEKDGIDWFDYKKQLKRGDQWNVEVY train_WT_idx001470 train +5alpha-androstane-3,17-dione N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSTSTFATSCTLLGNVRTTQASQTAVKSPSSLSFFSQVTKVPSLKTSKKLDVSAMAVYKVKLVGPEGEEHEFDAPDDAYILDAAETAGVELPYSCRAGACSTCAGKIESGSVDQSDGSFLDDGQQEEGYVLTCVSYPKSDCVIHTHKEGDLY train_WT_idx001471 train +5beta-androstane-3,17-dione N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 VAVGASKVLCMSVQQASRSKVSVAPLHLESAKEPPLNTYKPKEPFTATIVSVESLVGPKAPGETCHIVIDHGGNVPYWEGQSYGVIPPGENPKKPGAPQNVRLYSIASTRYGDNFDGRTGSLCVRRAVYYDPETGKEDPSKNGVCSNFLCNSKPGDKIQLTGPSGKIMLLPEEDPNATHIMIATGTGVAPFRGYLRRMFMEDVPNYRFGGLAWLFLGVANSDSLLYDEEFTSYLKQYPDNFRYDKALSREQKNRSGGKMYVQDKIEEYSDEIFKLLDGGAHIYFCGLKGMMPGIQDTLKKVAERRGESWDQKLAQLKKNKQWHVEVY train_WT_idx001472 train +p-nitrobenzaldehyde N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAATTTTMMGMATTFVPKPQAPPMMAALPSNTGRSLFGLKTGSRGGRMTMAAYKVTLVTPTGNVEFQCPDDVYILDAAEEEGIDLPYSCRAGSCSSCAGKLKTGSLNQDDQSFLDDDQIDEGWVLTCAAYPVSDVTIETHKEEELTA train_WT_idx001473 train +p-nitrobenzaldehyde O=[N+]([O-])c1ccc(-[n+]2nc(-c3ccccc3)nn2-c2ccc(I)cc2)cc1.[Cl-] VAVGASKVLCMSVQQASRSKVSVAPLHLESAKEPPLNTYKPKEPFTATIVSVESLVGPKAPGETCHIVIDHGGNVPYWEGQSYGVIPPGENPKKPGAPQNVRLYSIASTRYGDNFDGRTGSLCVRRAVYYDPETGKEDPSKNGVCSNFLCNSKPGDKIQLTGPSGKIMLLPEEDPNATHIMIATGTGVAPFRGYLRRMFMEDVPNYRFGGLAWLFLGVANSDSLLYDEEFTSYLKQYPDNFRYDKALSREQKNRSGGKMYVQDKIEEYSDEIFKLLDGGAHIYFCGLKGMMPGIQDTLKKVAERRGESWDQKLAQLKKNKQWHVEVY train_WT_idx001474 train +9,10-phenanthroquinone CC=O MTKKIKCALIGPGNIGTDLLAKLQRSPVLEPIWMVGIDPESDGLKRAREMGIKTTADGVDGLIPHMQADGVQIVFDATSAYVHADNSRKVNALGALMIDLTPAAIGPFCVPTVNLKEHVGKGEMNVNMVTCGGQATIPMVAAVSRVQPVAYGEIVATVSSKSAGPGTRKNIDEFTRTTAGAVEKVGGAKKGKAIIILNPAEPPLIMRDTVHCLLESEPDQAKITESIHAMIKEVQKYVPGYKLVNGPVFDGLRVSVYLEVEGLGDYLPKYAGNLDIMTAAAARTAEMFAEEILAGQLTLQPVHA train_WT_idx001477 train +9,10-phenanthroquinone CC=O MKLEGKKVTVHDMTLRDGMHPKRHQMTLEQMKSIACGLDAAGIPLIEVTHGDGLGGSSVNYGFPAHSDEEYLGAVIPLMKQAKVSALLLPGIGTVEHLKMAKDLGVNTIRVATHCTEADVSEQHITQSRKLGLDTVGFLMMAHMASPEKLVSQALLMQGYGANCIYVTDSAGYMLPDDVKARLSAVRAALKPETELGFHGHHNLAMGVANSIAAIEAGATRIDAAAAGLGAGAGNTPMEVFIAVCARMGIETGVDVFKIQDVAEDLVVPIMDHVIRIDRDSLTLGYAGVYSSFLLFAKRASAKYGVPARDILVELGRRGMVGGQEDMIEDTAMTMARERGLTLTAA train_WT_idx001478 train +indomethacin CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS MTKKIKCALIGPGNIGTDLLAKLQRSPVLEPIWMVGIDPESDGLKRAREMGIKTTADGVDGLIPHMQADGVQIVFDATSAYVHADNSRKVNALGALMIDLTPAAIGPFCVPTVNLKEHVGKGEMNVNMVTCGGQATIPMVAAVSRVQPVAYGEIVATVSSKSAGPGTRKNIDEFTRTTAGAVEKVGGAKKGKAIIILNPAEPPLIMRDTVHCLLESEPDQAKITESIHAMIKEVQKYVPGYKLVNGPVFDGLRVSVYLEVEGLGDYLPKYAGNLDIMTAAAARTAEMFAEEILAGQLTLQPVHA train_WT_idx001479 train +5alpha-androstane-3alpha-ol-17-one CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS MKLEGKKVTVHDMTLRDGMHPKRHQMTLEQMKSIACGLDAAGIPLIEVTHGDGLGGSSVNYGFPAHSDEEYLGAVIPLMKQAKVSALLLPGIGTVEHLKMAKDLGVNTIRVATHCTEADVSEQHITQSRKLGLDTVGFLMMAHMASPEKLVSQALLMQGYGANCIYVTDSAGYMLPDDVKARLSAVRAALKPETELGFHGHHNLAMGVANSIAAIEAGATRIDAAAAGLGAGAGNTPMEVFIAVCARMGIETGVDVFKIQDVAEDLVVPIMDHVIRIDRDSLTLGYAGVYSSFLLFAKRASAKYGVPARDILVELGRRGMVGGQEDMIEDTAMTMARERGLTLTAA train_WT_idx001480 train +nadp+ CC(C)C=O MTKKIKCALIGPGNIGTDLLAKLQRSPVLEPIWMVGIDPESDGLKRAREMGIKTTADGVDGLIPHMQADGVQIVFDATSAYVHADNSRKVNALGALMIDLTPAAIGPFCVPTVNLKEHVGKGEMNVNMVTCGGQATIPMVAAVSRVQPVAYGEIVATVSSKSAGPGTRKNIDEFTRTTAGAVEKVGGAKKGKAIIILNPAEPPLIMRDTVHCLLESEPDQAKITESIHAMIKEVQKYVPGYKLVNGPVFDGLRVSVYLEVEGLGDYLPKYAGNLDIMTAAAARTAEMFAEEILAGQLTLQPVHA train_WT_idx001483 train +nadp+ N[C@@H](CC=O)C(=O)O MKNVGFIGWRGMVGSVLMDRMSQENDFENLNPVFFTTSQAGQKAPVFGGKDAGDLKSAFDIEELKKLDIIVTCQGGDYTNEVYPKLKATGWDGYWVDAASALRMKDDAIIVLDPVNQHVISEGLKKGIKTFVGGNCTVSLMLMAIGGLFEKDLVEWISVATYQAASGAGAKNMRELLSQMGLLEQAVSSELKDPASSILDIERKVTAKMRADNFPTDNFGAALGGSLIPWIDKLLPETGQTKEEWKGYAETNKILGLSDNPIPVDGLCVRIGALRCHSQAFTIKLKKDLPLEEIEQIIASHNEWVKVIPNDKEITLRELTPAKVTGTLSVPVGRLRKLAMGPEYLAAFTVGDQLLWGAAEPVRRILKQLVA train_WT_idx001485 train +nadp+ O=P([O-])([O-])[O-] MKNVGFIGWRGMVGSVLMDRMSQENDFENLNPVFFTTSQAGQKAPVFGGKDAGDLKSAFDIEELKKLDIIVTCQGGDYTNEVYPKLKATGWDGYWVDAASALRMKDDAIIVLDPVNQHVISEGLKKGIKTFVGGNCTVSLMLMAIGGLFEKDLVEWISVATYQAASGAGAKNMRELLSQMGLLEQAVSSELKDPASSILDIERKVTAKMRADNFPTDNFGAALGGSLIPWIDKLLPETGQTKEEWKGYAETNKILGLSDNPIPVDGLCVRIGALRCHSQAFTIKLKKDLPLEEIEQIIASHNEWVKVIPNDKEITLRELTPAKVTGTLSVPVGRLRKLAMGPEYLAAFTVGDQLLWGAAEPVRRILKQLVA train_WT_idx001486 train +nadp+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKNVGFIGWRGMVGSVLMDRMSQENDFENLNPVFFTTSQAGQKAPVFGGKDAGDLKSAFDIEELKKLDIIVTCQGGDYTNEVYPKLKATGWDGYWVDAASALRMKDDAIIVLDPVNQHVISEGLKKGIKTFVGGNCTVSLMLMAIGGLFEKDLVEWISVATYQAASGAGAKNMRELLSQMGLLEQAVSSELKDPASSILDIERKVTAKMRADNFPTDNFGAALGGSLIPWIDKLLPETGQTKEEWKGYAETNKILGLSDNPIPVDGLCVRIGALRCHSQAFTIKLKKDLPLEEIEQIIASHNEWVKVIPNDKEITLRELTPAKVTGTLSVPVGRLRKLAMGPEYLAAFTVGDQLLWGAAEPVRRILKQLVA train_WT_idx001487 train +nadp+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKRVGLIGWRGMVGSVLMQRMLEERDFDLIEPVFFTTSNVGGQGPEVGKDIAPLKDAYSIDELKTLDVILTCQGGDYTSEVFPKLREAGWQGYWIDAASSLRMEDDAVIVLDPVNRKVIDQALDAGTRNYIGGNCTVSLMLMALGGLFDAGLVEWMSAMTYQAASGAGAQNMRELLKQMGAAHASVADDLANPASAILDIDRKVAETLRSEAFPTEHFGAPLGGSLIPWIDKELPNGQSREEWKAQAETNKILARFKNPIPVDGICVRVGAMRCHSQALTIKLNKDVPLTDIEGLISQHNPWVKLVPNHREVSVRELTPAAVTGTLSVPVGRLRKLNMGSQYLGAFTVGDQLLWGAAEPLRRMLRILLER train_WT_idx001488 train +nadp+ O=P([O-])([O-])[O-] MKRVGLIGWRGMVGSVLMQRMLEERDFDLIEPVFFTTSNVGGQGPEVGKDIAPLKDAYSIDELKTLDVILTCQGGDYTSEVFPKLREAGWQGYWIDAASSLRMEDDAVIVLDPVNRKVIDQALDAGTRNYIGGNCTVSLMLMALGGLFDAGLVEWMSAMTYQAASGAGAQNMRELLKQMGAAHASVADDLANPASAILDIDRKVAETLRSEAFPTEHFGAPLGGSLIPWIDKELPNGQSREEWKAQAETNKILARFKNPIPVDGICVRVGAMRCHSQALTIKLNKDVPLTDIEGLISQHNPWVKLVPNHREVSVRELTPAAVTGTLSVPVGRLRKLNMGSQYLGAFTVGDQLLWGAAEPLRRMLRILLER train_WT_idx001489 train +nadp+ O=P([O-])([O-])[O-] MRVGLVGWRGMVGSVLMQRMVEERDFDLIEPVFFSTSQIGVPAPNFGKDAGMLHDAFDIESLKQLDAVITCQGGSYTEKVYPALRQAGWKGYWIDAASTLRMDKEAIITLDPVNLKQILHGIHHGTKTFVGGNCTVSLMLMALGGLYERGLVEWMSAMTYQAASGAGAQNMRELISQMGVINDAVSSELANPASSILDIDKKVAETMRSGSFPTDNFGVPLAGSLIPWIDVKRDNGQSKEEWKAGVEANKILGLQDSPVPIDGTCVRIGAMRCHSQALTIKLKQNIPLDEIEEMIATHNDWVKVIPNERDITARELTPAKVTGTLSVPVGRLRKMAMGDDFLNAFTVGDQLLWGAAEPLRRTLRIILAEK train_WT_idx001490 train +nadp+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MRVGLVGWRGMVGSVLMQRMVEERDFDLIEPVFFSTSQIGVPAPNFGKDAGMLHDAFDIESLKQLDAVITCQGGSYTEKVYPALRQAGWKGYWIDAASTLRMDKEAIITLDPVNLKQILHGIHHGTKTFVGGNCTVSLMLMALGGLYERGLVEWMSAMTYQAASGAGAQNMRELISQMGVINDAVSSELANPASSILDIDKKVAETMRSGSFPTDNFGVPLAGSLIPWIDVKRDNGQSKEEWKAGVEANKILGLQDSPVPIDGTCVRIGAMRCHSQALTIKLKQNIPLDEIEEMIATHNDWVKVIPNERDITARELTPAKVTGTLSVPVGRLRKMAMGDDFLNAFTVGDQLLWGAAEPLRRTLRIILAEK train_WT_idx001491 train +nadp+ O=P([O-])([O-])[O-] MSQQFNVAIFGATGAVGETMLEVLQEREFPVDELFLLASERSEGKTYRFNGKTVRVQNVEEFDWSQVHIALFSAGGELSAKWAPIAAEAGVVVIDNTSHFRYDYDIPLVVPEVNPEAIAEFRNRNIIANPNCSTIQMLVALKPIYDAVGIERINVTTYQSVSGAGKAGIDELAGQTAKLLNGYPAETNTFSQQIAFNCIPQIDQFMDNGYTKEEMKMVWETQKIFNDPSIMVNPTCVRVPVFYGHAEAVHVETRAPIDAEQVMDMLEQTDGIELFRGADFPTQVRDAGGKDHVLVGRVRNDISHHSGINLWVVADNVRKGAATNAVQIAELLVRDYF train_WT_idx001492 train +nadp+ N[C@@H](CC=O)C(=O)O MKNVGFIGWRGMVGSVLMQRMVEERDFDAIRPVFFSTSQLGQAAPSFGGTTGTLQDAFDLEALKALDIIVTCQGGDYTNEIYPKLRESGWQGYWIDAASSLRMKDDAIIILDPVNQDVITDGLNNGIRTFVGGNCTVSLMLMSLGGLFANDLVDWVSVATYQAASGGGARHMRELLTQMGHLYGHVADELATPSSAILDIERKVTTLTRSGELPVDNFGVPLAGSLIPWIDKQLDNGQSREEWKGQAETNKILNTSSVIPVDGLCVRVGALRCHSQAFTIKLKKDVSIPTVEELLAAHNPWAKVVPNDREITMRELTPAAVTGTLTTPVGRLRKLNMGPEFLSAFTVGDQLLWGAAEPLRRMLRQLA train_WT_idx001494 train +nadp+ N[C@@H](CC=O)C(=O)O MGLSIGIVGATGQVGQVMRTLLDERDFPASAVRFFASARSQGRKLAFRGQEIEVEDAETADPSGLDIALFSAGSAMSKVQAPRFAAAGVTVIDNSSAWRKDPDVPLVVSEVNFERDAHRRPKGIIANPNCTTMAAMPVLKVLHDEARLVRLVVSSYQAVSGSGLAGVAELAEQARAVIGGAEQLVYDGGALEFPPPNTYVAPIAFNVVPLAGSLVDDGSGETDEDQKLRFESRKILGIPDLLVSGTCVRVPVFTGHSLSINAEFAQPLSPERARELLDGATGVQLVDVPTPLAAAGVDESLVGRIRRDPGVPDGRGLALFVSGDNLRKGAALNTIQIAELLTADL train_WT_idx001495 train +2-nitrobenzaldehyde N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MVVKVGINGFGRIGRLALRRIQEVEGVEVAHINDLTDPAMLAHLLKYDTTQGRFKGTVEVKEDGFDVNGKFVKVTAERNPEDIQWADSGVEIVLEATGFFATKEKAEKHLHPGGAKKVLITAPGGNDVKTVVFNTNHTILDGTETVISAGSCTTNSLAPMADALNKNFGVKGGTMTTVHSYTGDQMTLDGPHRGGDFRRARAAAENIVPASSGAAKAIGLVLPELSGLMKGHAQRVSTPTGSITELVTVLEKHVTVDEINEAMKAAADESFGYNVDEIVSSDIIGMAYGSLFDATLTEVTDLKDGGQLVKTAAWYDNEMSFTAQLIRTLEYFAKIAK train_WT_idx001497 train +menadione O=C[C@H](O)COP(=O)(O)O MSIKVGINGFGRIGRLVARVVLERKDFELVAINDPFMDPKYMVYLLKYDTVHRQFEGTVEAGENAIIVNGHKIVVKAERDPAQIGWGALGVDYVVESTGVFTTIPKAEAHIKGGAKKVIISAPSADAPMFVVGVNTEAYKPEMNIISNASCTTNCLAPLAKVINNEFGIVEGLMTTIHATTATQKTVDGPSGKDWRAGRCACANIIPASTGAAKAVGKVIPSLNGKLTGMSFRVGTPDVSCVDLTCRLEKEVTVESIKAAIKKASEGEMKGILGYTEDLVVSSDFVHDNRSSIFDAAATILLNPHFVKLVSWYDNEWGYSNRLVDLIQIISKVH train_WT_idx001498 train +nadph O=C[C@H](O)COP(=O)(O)O MTVRVAINGFGRIGRNVVRALYESGRRAEITVVAINELADAAGMAHLLKYDTSHGRFAWEVRQERDQLFVGDDAIRVLHERSLQSLPWRELGVDVVLDCTGVYGSREHGEAHIAAGAKKVLFSHPGSNDLDATVVYGVNQDQLRAEHRIVSNASCTTNCIIPVIKLLDDAYGIESGTVTTIHSAMHDQQVIDAYHPDLRRTRAASQSIIPVDTKLAAGITRFFPQFNDRFEAIAVRVPTINVTAIDLSVTVKKPVKANEVNLLLQKAAQGAFHGIVDYTELPLVSVDFNHDPHSAIVDGTQTRVSGAHLIKTLVWCDNEWGFANRMLDTTLAMATVAFR train_WT_idx001499 train +nadph N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MTVRVAINGFGRIGRNVVRALYESGRRAEITVVAINELADAAGMAHLLKYDTSHGRFAWEVRQERDQLFVGDDAIRVLHERSLQSLPWRELGVDVVLDCTGVYGSREHGEAHIAAGAKKVLFSHPGSNDLDATVVYGVNQDQLRAEHRIVSNASCTTNCIIPVIKLLDDAYGIESGTVTTIHSAMHDQQVIDAYHPDLRRTRAASQSIIPVDTKLAAGITRFFPQFNDRFEAIAVRVPTINVTAIDLSVTVKKPVKANEVNLLLQKAAQGAFHGIVDYTELPLVSVDFNHDPHSAIVDGTQTRVSGAHLIKTLVWCDNEWGFANRMLDTTLAMATVAFR train_WT_idx001500 train +nadph O=C(OP(=O)(O)O)[C@H](O)COP(=O)(O)O MAVKVGINGFGRIGRNVFRAALKNPDIEVVAVNDLTDANTLAHLLKYDSVHGRLDAEVSVNGNNLVVNGKEIIVKAERDPENLAWGEIGVDIVVESTGRFTKREDAAKHLEAGAKKVIISAPAKNEDITIVMGVNQDKYDPKAHHVISNASCTTNCLAPFAKVLHEQFGIVRGMMTTVHSYTNDQRILDLPHKDLRRARAAAESIIPTTTGAAKAVALVLPELKGKLNGMAMRVPTPNVSVVDLVAELEKEVTVEEVNAALKAAAEGELKGILAYSEEPLVSRDYNGSTVSSTIDALSTMVIDGKMVKVVSWYDNETGYSHRVVDLAAYIASKGL train_WT_idx001501 train +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAVKVGINGFGRIGRNVFRAALKNPDIEVVAVNDLTDANTLAHLLKYDSVHGRLDAEVSVNGNNLVVNGKEIIVKAERDPENLAWGEIGVDIVVESTGRFTKREDAAKHLEAGAKKVIISAPAKNEDITIVMGVNQDKYDPKAHHVISNASCTTNCLAPFAKVLHEQFGIVRGMMTTVHSYTNDQRILDLPHKDLRRARAAAESIIPTTTGAAKAVALVLPELKGKLNGMAMRVPTPNVSVVDLVAELEKEVTVEEVNAALKAAAEGELKGILAYSEEPLVSRDYNGSTVSSTIDALSTMVIDGKMVKVVSWYDNETGYSHRVVDLAAYIASKGL train_WT_idx001502 train +5beta-pregnane-3,20-dione [H+] MVRVAINGFGRIGRLVMRIALSRPNVEVVALNDPFITNDYAAYMFKYDSTHGRYAGEVSHDDKHIIVDGKKIATYQERDPANLPWGSSNVDIAIDSTGVFKELDTAQKHIDAGAKKVVITAPSSTAPMFVMGVNEEKYTSDLKIVSNASCTTNCLAPLAKVINDAFGIEEGLMTTVHSLTATQKTVDGPSHKDWRGGRTASGNIIPSSTGAAKAVGKVLPELQGKLTGMAFRVPTVDVSVVDLTVKLNKETTYDEIKKVVKAAAEGKLKGVLGYTEDAVVSSDFLGDSHSSIFDASAGIQLSPKFVKLVSWYDNEYGYSTRVVDLVEHVAKA train_WT_idx001503 train +nadp+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MIRIAINGFGRIGRLVLRLALQRKDIEVVAVNDPFISNDYAAYMVKYDSTHGRYKGTVSHDDKHIIIDGVKIATYQERDPANLPWGSLKIDVAVDSTGVFKELDTAQKHIDAGAKKVVITAPSSSAPMFVVGVNHTKYTPDKKIVSNASCTTNCLAPLAKVINDAFGIEEGLMTTVHSMTATQKTVDGPSHKDWRGGRTASGNIIPSSTGAAKAVGKVLPELQGKLTGMAFRVPTVDVSVVDLTVKLEKEATYDQIKKAVKAAAEGPMKGVLGYTEDAVVSSDFLGDTHASIFDASAGIQLSPKFVKLISWYDNEYGYSARVVDLIEYVAKA train_WT_idx001504 train +acenaphthen-1-ol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MVRVAINGFGRIGRLVMRIALSRPNVEVVALNDPFITNDYAAYMFKYDSTHGRYAGEVSHDDKHIIVDGKKIATYQERDPANLPWGSSNVDIAIDSTGVFKELDTAQKHIDAGAKKVVITAPSSTAPMFVMGVNEEKYTSDLKIVSNASCTTNCLAPLAKVINDAFGIEEGLMTTVHSLTATQKTVDGPSHKDWRGGRTASGNIIPSSTGAAKAVGKVLPELQGKLTGMAFRVPTVDVSVVDLTVKLNKETTYDEIKKVVKAAAEGKLKGVLGYTEDAVVSSDFLGDSHSSIFDASAGIQLSPKFVKLVSWYDNEYGYSTRVVDLVEHVAKA train_WT_idx001505 train +acenaphthen-1-ol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAPKVGINGFGRIGRIVFRNAIEAGTVDVVAVNDPFIETHYAAYMLKYDSQHGQFKGTIETYDEGLIVNGKKIRFHTERDPANIPWGQDGAEYIVESTGVFTTQEKASAHLKGGAKKVVISAPSADAPMFVMGVNNETYKKDIQVLSNASCTTNCLAPLAKVINDNFGIIEGLMTTVHSYTATQKVVDGPSAKDWRGGRTAATNIIPSSTGAAKAVGKVIPSLNGKLTGMAMRVPTSNVSVVDLTVRTEKAVTYDQIKDAVKKASENELKGILGYTEDDIVSTDLNGDTRSSIFDAKAGIALNSNFIKLVSWYDNEWGYSRRVVDLITYISKVDAQ train_WT_idx001506 train +benzene dihydrodiol O=C(OP(=O)(O)O)[C@H](O)COP(=O)(O)O MIRIAINGFGRIGRLVLRLALQRKDIEVVAVNDPFISNDYAAYMVKYDSTHGRYKGTVSHDDKHIIIDGVKIATYQERDPANLPWGSLKIDVAVDSTGVFKELDTAQKHIDAGAKKVVITAPSSSAPMFVVGVNHTKYTPDKKIVSNASCTTNCLAPLAKVINDAFGIEEGLMTTVHSMTATQKTVDGPSHKDWRGGRTASGNIIPSSTGAAKAVGKVLPELQGKLTGMAFRVPTVDVSVVDLTVKLEKEATYDQIKKAVKAAAEGPMKGVLGYTEDAVVSSDFLGDTHASIFDASAGIQLSPKFVKLISWYDNEYGYSARVVDLIEYVAKA train_WT_idx001509 train +nadh N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MGKIKIGINGFGRIGRLVARVALQSEDVELVAVNDPFITTDYMTYMFKYDTVHGQWKHSDIKIKDSKTLLLGEKPVTVFGIRNPDEIPWAEAGAEYVVESTGVFTDKEKAAAHLKGGAKKVVISAPSKDAPMFVCGVNEDKYTSDIDIVSNASCTTNCLAPLAKVIHDNFGIIEGLMTTVHAITATQKTVDGPSSKDWRGGRAASFNIIPSSTGAAKAVGKVLPDLNGKLTGMSFRVPTVDVSVVDLTVRIEKAASYDAIKSAIKSASEGKLKGIIGYVEEDLVSTDFVGDSRSSIFDAKAGIALNDNFVKLVAWYDNEWGYSNRVIDLIRHMAKTQ train_WT_idx001510 train +nadh O=C[C@H](O)COP(=O)(O)O MGKIKIGINGFGRIGRLVARVALQSEDVELVAVNDPFITTDYMTYMFKYDTVHGQWKHSDIKIKDSKTLLLGEKPVTVFGIRNPDEIPWAEAGAEYVVESTGVFTDKEKAAAHLKGGAKKVVISAPSKDAPMFVCGVNEDKYTSDIDIVSNASCTTNCLAPLAKVIHDNFGIIEGLMTTVHAITATQKTVDGPSSKDWRGGRAASFNIIPSSTGAAKAVGKVLPDLNGKLTGMSFRVPTVDVSVVDLTVRIEKAASYDAIKSAIKSASEGKLKGIIGYVEEDLVSTDFVGDSRSSIFDAKAGIALNDNFVKLVAWYDNEWGYSNRVIDLIRHMAKTQ train_WT_idx001511 train +nadh O=C(OP(=O)(O)O)[C@H](O)COP(=O)(O)O MGKIKIGINGFGRIGRLVARVALQSEDVELVAVNDPFITTDYMTYMFKYDTVHGQWKHSDIKIKDSKTLLLGEKPVTVFGIRNPDEIPWAEAGAEYVVESTGVFTDKEKAAAHLKGGAKKVVISAPSKDAPMFVCGVNEDKYTSDIDIVSNASCTTNCLAPLAKVIHDNFGIIEGLMTTVHAITATQKTVDGPSSKDWRGGRAASFNIIPSSTGAAKAVGKVLPDLNGKLTGMSFRVPTVDVSVVDLTVRIEKAASYDAIKSAIKSASEGKLKGIIGYVEEDLVSTDFVGDSRSSIFDAKAGIALNDNFVKLVAWYDNEWGYSNRVIDLIRHMAKTQ train_WT_idx001512 train +4-nitroacetophenone O=P([O-])([O-])[O-] MTIKVGINGFGRIGRIVFRAAQKRSDIEIVAINDLLDADYMAYMLKYDSTHGRFDGTVEVKDGHLIVNGKKIRVTAERDPANLKWDEVGVDVVAEATGLFLTDETARKHITAGAKKVVMTGPSKDNTPMFVKGANFDKYAGQDIVSNASCTTNCLAPLAKVINDNFGIIEGLMTTVHATTATQKTVDGPSHKDWRGGRGASQNIIPSSTGAAKAVGKVLPELNGKLTGMAFRVPTPNVSVVDLTVRLEKAATYEQIKAAVKAAAEGEMKGVLGYTEDDVVSTDFNGEVCTSVFDAKAGIALNDNFVKLVSWYDNETGYSNKVLDLIAHISK train_WT_idx001513 train +nadp+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MASHAALAPSRIPASTRLASKASQQYSFLTQCSFKRLDVADFSGLRSSNSVTFTREASFHDVIAAQLTTKPTGAAPVRGETVAKLKVAINGFGRIGRNFLRCWHGRKDSPLDVVVVNDSGGVKSATHLLKYDSILGTFKADVKIIDNETFSIDGKPIKVVSNRDPLKLPWAELGIDIVIEGTGVFVDGPGAGKHIQAGAKKVIITAPAKGSDIPTYVVGVNEKDYGHDVANIISNASCTTNCLAPFVKVLDEELGIVKGTMTTTHSYTGDQRLLDASHRDLRRARAAALNIVPTSTGAAKAVSLVLPQLKGKLNGIALRVPTPNVSVVDLVVNIEKVGVTAEDVNNAFRKAAAGPLKGVLDVCDIPLVSVDFRCSDFSSTIDSSLTMVMGGDMVKVVAWYDNEWGYSQRVVDLADLVANKWPGLEGSVASGDPLEDFCKDNPADEECKLYE train_WT_idx001515 train +nadp+ NCCCC=O MQHKLLINGELVSGEGEKQPVYNPATGDVLLEIAEASAEQVDAAVRAADAAFAEWGQTTPKVRAECLLKLADVIEENGQVFAELESRNCGKPLHSAFNDEIPAIVDVFRFFAGAARCLNGLAAGEYLEGHTSMIRRDPLGVVASIAPWNYPLMMAAWKLAPALAAGNCVVLKPSEITPLTALKLAELAKDIFPAGVINILFGRGKTVGDPLTGHPKVRMVSLTGSIATGEHIISHTASSIKRTHMELGGKAPVIVFDDADIEAVVEGVRTFGYYNAGQDCTAACRIYAQKGIYDTLVEKLGAAVATLKSGAPDDESTELGPLSSLAHLERVGKAVEEAKATGHIKVITGGEKRKGNGYYYAPTLLAGALQDDAIVQKEVFGPVVSVTPFDNEEQVVNWANDSQYGLASSVWTKDVGRAHRVSARLQYGCTWVNTHFMLVSEMPHGGQKLSGYGKDMSLYGLEDYTVVRHVMVKH train_WT_idx001516 train +androst-4-ene-3,17-dione N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MFIDGKWINREDMDVINPYSLEVIKKIPALSREEAKEAIDTAEKYKEVMKNLPITKRYNILMNIAKQIKEKKEELAKILAIDAGKPIKQARVEVERSIGTFKLAAFYVKEHRDEVIPSDDRLIFTRREPVGIVGAITPFNFPLNLSAHKIAPAIATGNVIVHHPSSKAPLVCIELAKIIENALKKYNVPLGVYNLLTGAGEVVGDEIVVNEKVNMISFTGSSKVGELITKKAGFKKIALELGGVNPNIVLKDADLNKAVNALIKGSFIYAGQVCISVGMILVDESIADKFIEMFVNKAKVLNVGNPLDEKTDVGPLISVEHAEWVEKVVEKAIDEGGKLLLGGKRDKALFYPTILEVDRDNILCKTETFAPVIPIIRTNEEEMIDIANSTEYGLHSAIFTNDINKSLKFAENLEFGGVVINDSSLFRQDNMPFGGVKKSGLGREGVKYAMEEMSNIKTIIISK train_WT_idx001518 train +nadph CCC=O MFIDGKWINREDMDVINPYSLEVIKKIPALSREEAKEAIDTAEKYKEVMKNLPITKRYNILMNIAKQIKEKKEELAKILAIDAGKPIKQARVEVERSIGTFKLAAFYVKEHRDEVIPSDDRLIFTRREPVGIVGAITPFNFPLNLSAHKIAPAIATGNVIVHHPSSKAPLVCIELAKIIENALKKYNVPLGVYNLLTGAGEVVGDEIVVNEKVNMISFTGSSKVGELITKKAGFKKIALELGGVNPNIVLKDADLNKAVNALIKGSFIYAGQVCISVGMILVDESIADKFIEMFVNKAKVLNVGNPLDEKTDVGPLISVEHAEWVEKVVEKAIDEGGKLLLGGKRDKALFYPTILEVDRDNILCKTETFAPVIPIIRTNEEEMIDIANSTEYGLHSAIFTNDINKSLKFAENLEFGGVVINDSSLFRQDNMPFGGVKKSGLGREGVKYAMEEMSNIKTIIISK train_WT_idx001519 train +2-dehydro-d-gluconate CC(C)C(=O)C(=O)O MAVVAAAAGWLLRLRAAGAEGHWRRLPGAGLARGFLHPAATVEDAAQRRQVAHFTFQPDPEPREYGQTQKMNLFQSVTSALDNSLAKDPTAVIFGEDVAFGGVFRCTVGLRDKYGKDRVFNTPLCEQGIVGFGIGIAVTGATAIAEIQFADYIFPAFDQIVNEAAKYRYRSGDLFNCGSLTIRSPWGCVGHGALYHSQSPEAFFAHCPGIKVVIPRSPFQAKGLLLSCIEDKNPCIFFEPKILYRAAAEEVPIEPYNIPLSQAEVIQEGSDVTLVAWGTQVHVIREVASMAKEKLGVSCEVIDLRTIIPWDVDTICKSVIKTGRLLISHEAPLTGGFASEISSTVQEECFLNLEAPISRVCGYDTPFPHIFEPFYIPDKWKCYDALRKMINY train_WT_idx001520 train +udpglucose CC(C)C(=O)C(=O)O MAVAIAAARVWRLNRGLSQAALLLLRQPGARGLARSHPPRQQQQFSSLDDKPQFPGASAEFIDKLEFIQPNVISGIPIYRVMDRQGQIINPSEDPHLPKEKVLKLYKSMTLLNTMDRILYESQRQGRISFYMTNYGEEGTHVGSAAALDNTDLVFGQYREAGVLMYRDYPLELFMAQCYGNISDLGKGRQMPVHYGCKERHFVTISSPLATQIPQAVGAAYAAKRANANRVVICYFGEGAASEGDAHAGFNFAATLECPIIFFCRNNGYAISTPTSEQYRGDGIAARGPGYGIMSIRVDGNDVFAVYNATKEARRRAVAENQPFLIEAMTYRIGHHSTSDDSSAYRSVDEVNYWDKQDHPISRLRHYLLSQGWWDEEQEKAWRKQSRRKVMEAFEQAERKPKPNPNLLFSDVYQEMPAQLRKQQESLARHLQTYGEHYPLDHFDK train_WT_idx001521 train +udpglucose O=CCCC(=O)O MSENNGKQFINGQRVAANAPTIESINATDYQPTGYLFSQATLDEVDQAAQAAYQAFLKYQHTTQQQRADFLDEIAIQIENLGSKLQEVAAQETGLPLVRLQGETGRVTGQLRLFAELLRRGDFYGARIDTALPERKPLPRVDLRQYKIGVGPVAVFGASNFPLAFSTAGGDTVAALAAGCSVVFKAHSGHMATAELVAQAIEKAILNSGIPSGTFNMIFGSRVGANLVEHPLIQAAGFTGSLEGGMALFNLAQNRPQPIPFFAEMSSVNPVIVMPEALNARGEKVAQDTVASFNMGCGQFCTKPGLIIGIKSPAFDQFVTALIDTTRTAVPQIMLNQGTLKSYQQGIDALLNEQGFKCIASGQAPELISQAQPHLFQADQSVLLSGNPKLQHEVFGPMSIVIAVDDEATLLNGLEKLAGQLTATIIADESDLPQAKELLNLLTRKAGRVLFNGFPTGVEVSDAMVHGGPFPATSDSRGTSVGTGAIERFLRPVCYQNTSQVLLPDVLKDGNPLHITRLVNGVLTQN train_WT_idx001522 train +nad+ CCC=O MSENNGKQFINGQRVAANAPTIESINATDYQPTGYLFSQATLDEVDQAAQAAYQAFLKYQHTTQQQRADFLDEIAIQIENLGSKLQEVAAQETGLPLVRLQGETGRVTGQLRLFAELLRRGDFYGARIDTALPERKPLPRVDLRQYKIGVGPVAVFGASNFPLAFSTAGGDTVAALAAGCSVVFKAHSGHMATAELVAQAIEKAILNSGIPSGTFNMIFGSRVGANLVEHPLIQAAGFTGSLEGGMALFNLAQNRPQPIPFFAEMSSVNPVIVMPEALNARGEKVAQDTVASFNMGCGQFCTKPGLIIGIKSPAFDQFVTALIDTTRTAVPQIMLNQGTLKSYQQGIDALLNEQGFKCIASGQAPELISQAQPHLFQADQSVLLSGNPKLQHEVFGPMSIVIAVDDEATLLNGLEKLAGQLTATIIADESDLPQAKELLNLLTRKAGRVLFNGFPTGVEVSDAMVHGGPFPATSDSRGTSVGTGAIERFLRPVCYQNTSQVLLPDVLKDGNPLHITRLVNGVLTQN train_WT_idx001523 train +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSENNGKQFINGQRVAANAPTIESINATDYQPTGYLFSQATLDEVDQAAQAAYQAFLKYQHTTQQQRADFLDEIAIQIENLGSKLQEVAAQETGLPLVRLQGETGRVTGQLRLFAELLRRGDFYGARIDTALPERKPLPRVDLRQYKIGVGPVAVFGASNFPLAFSTAGGDTVAALAAGCSVVFKAHSGHMATAELVAQAIEKAILNSGIPSGTFNMIFGSRVGANLVEHPLIQAAGFTGSLEGGMALFNLAQNRPQPIPFFAEMSSVNPVIVMPEALNARGEKVAQDTVASFNMGCGQFCTKPGLIIGIKSPAFDQFVTALIDTTRTAVPQIMLNQGTLKSYQQGIDALLNEQGFKCIASGQAPELISQAQPHLFQADQSVLLSGNPKLQHEVFGPMSIVIAVDDEATLLNGLEKLAGQLTATIIADESDLPQAKELLNLLTRKAGRVLFNGFPTGVEVSDAMVHGGPFPATSDSRGTSVGTGAIERFLRPVCYQNTSQVLLPDVLKDGNPLHITRLVNGVLTQN train_WT_idx001524 train +nad+ O=CCCCC=O MSENNGKQFINGQRVAANAPTIESINATDYQPTGYLFSQATLDEVDQAAQAAYQAFLKYQHTTQQQRADFLDEIAIQIENLGSKLQEVAAQETGLPLVRLQGETGRVTGQLRLFAELLRRGDFYGARIDTALPERKPLPRVDLRQYKIGVGPVAVFGASNFPLAFSTAGGDTVAALAAGCSVVFKAHSGHMATAELVAQAIEKAILNSGIPSGTFNMIFGSRVGANLVEHPLIQAAGFTGSLEGGMALFNLAQNRPQPIPFFAEMSSVNPVIVMPEALNARGEKVAQDTVASFNMGCGQFCTKPGLIIGIKSPAFDQFVTALIDTTRTAVPQIMLNQGTLKSYQQGIDALLNEQGFKCIASGQAPELISQAQPHLFQADQSVLLSGNPKLQHEVFGPMSIVIAVDDEATLLNGLEKLAGQLTATIIADESDLPQAKELLNLLTRKAGRVLFNGFPTGVEVSDAMVHGGPFPATSDSRGTSVGTGAIERFLRPVCYQNTSQVLLPDVLKDGNPLHITRLVNGVLTQN train_WT_idx001525 train +nad+ O=CCCC(=O)C(=O)[O-] MSENNGKQFINGQRVAANAPTIESINATDYQPTGYLFSQATLDEVDQAAQAAYQAFLKYQHTTQQQRADFLDEIAIQIENLGSKLQEVAAQETGLPLVRLQGETGRVTGQLRLFAELLRRGDFYGARIDTALPERKPLPRVDLRQYKIGVGPVAVFGASNFPLAFSTAGGDTVAALAAGCSVVFKAHSGHMATAELVAQAIEKAILNSGIPSGTFNMIFGSRVGANLVEHPLIQAAGFTGSLEGGMALFNLAQNRPQPIPFFAEMSSVNPVIVMPEALNARGEKVAQDTVASFNMGCGQFCTKPGLIIGIKSPAFDQFVTALIDTTRTAVPQIMLNQGTLKSYQQGIDALLNEQGFKCIASGQAPELISQAQPHLFQADQSVLLSGNPKLQHEVFGPMSIVIAVDDEATLLNGLEKLAGQLTATIIADESDLPQAKELLNLLTRKAGRVLFNGFPTGVEVSDAMVHGGPFPATSDSRGTSVGTGAIERFLRPVCYQNTSQVLLPDVLKDGNPLHITRLVNGVLTQN train_WT_idx001526 train +nad+ O=CCCC(=O)C(=O)[O-] MQLTGEMLIGAEAVAGSAGTLRAFDPSKGEPIDAPVFGVAAQADVERACELARDAFDAYRAQPLAARAAFLEAIADEIVALGDALIERAHAETGLPVARLQGERGRTVGQLRLFARVVRDGRFLAASIDPAQPARTPLPRSDLRLQKVGLGPVVVFGASNFPLAFSVAGGDTASALAAGCPVIVKAHEAHLGTSELVGRAIRAAVAKTGMPAGVFSLLVGPGRVIGGALVSHPAVQAVGFTGSRQGGMALVQIANARPQPIPVYAEMSSINPVVLFPAALAARGDAIATGFVDSLTLGVGQFCTNPGLVLAIDGPDLDRFETVAAQALAKKPAGVMLTQGIADAYRNGRGKLAELPGVREIGAGEAAQTDCQAGGALYEVGAQAFLAEPAFSHEVFGPASLIVRCRDLDEVARVLEALEGQLTATLQMDADDKPLARRLLPVLERKAGRLLVNGYPTGVEVCDAMVHGGPFPATSNPAVTSVGATAIERFLRPVCYQDFPDDLLPEGLQESNPLAIPRLRDGKAE train_WT_idx001527 train +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MQLTGEMLIGAEAVAGSAGTLRAFDPSKGEPIDAPVFGVAAQADVERACELARDAFDAYRAQPLAARAAFLEAIADEIVALGDALIERAHAETGLPVARLQGERGRTVGQLRLFARVVRDGRFLAASIDPAQPARTPLPRSDLRLQKVGLGPVVVFGASNFPLAFSVAGGDTASALAAGCPVIVKAHEAHLGTSELVGRAIRAAVAKTGMPAGVFSLLVGPGRVIGGALVSHPAVQAVGFTGSRQGGMALVQIANARPQPIPVYAEMSSINPVVLFPAALAARGDAIATGFVDSLTLGVGQFCTNPGLVLAIDGPDLDRFETVAAQALAKKPAGVMLTQGIADAYRNGRGKLAELPGVREIGAGEAAQTDCQAGGALYEVGAQAFLAEPAFSHEVFGPASLIVRCRDLDEVARVLEALEGQLTATLQMDADDKPLARRLLPVLERKAGRLLVNGYPTGVEVCDAMVHGGPFPATSNPAVTSVGATAIERFLRPVCYQDFPDDLLPEGLQESNPLAIPRLRDGKAE train_WT_idx001528 train +udpglucose N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MANVTYTDTQLLIDGEWVDAASGKTIDVVNPATGKPIGRVAHAGIADLDRALAAAQSGFEAWRKVPAHERAATMRKAAALVRERADAIAQLMTQEQGKPLTEARVEVLSAADIIEWFADEGRRVYGRIVPPRNLGAQQTVVKEPVGPVAAFTPWNFPVNQVVRKLSAALATGCSFLVKAPEETPASPAALLRAFVDAGVPAGVIGLVYGDPAEISSYLIPHPVIRKVTFTGSTPVGKQLASLAGLHMKRATMELGGHAPVIVAEDADVALAVKAAGGAKFRNAGQVCISPTRFLVHNSIRDEFTRALVKHAEGLKVGNGLEEGTTLGALANPRRLTAMASVIDNARKVGASIETGGERIGSEGNFFAPTVIANVPLDADVFNNEPFGPVAAIRGFDKLEEAIAEANRLPFGLAGYAFTRSFANVHLLTQRLEVGMLWINQPATPWPEMPFGGVKDSGYGSEGGPEALEPYLVTKSVTVMAV train_WT_idx001529 train +udpglucose N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MANVTYTDTQLLIDGEWVDAASGKTIDVVNPATGKPIGRVAHAGIADLDRALAAAQSGFEAWRKVPAHERAATMRKAAALVRERADAIAQLMTQEQGKPLTEARVEVLSAADIIEWFADEGRRVYGRIVPPRNLGAQQTVVKEPVGPVAAFTPWNFPVNQVVRKLSAALATGCSFLVKAPEETPASPAALLRAFVDAGVPAGVIGLVYGDPAEISSYLIPHPVIRKVTFTGSTPVGKQLASLAGLHMKRATMELGGHAPVIVAEDADVALAVKAAGGAKFRNAGQVCISPTRFLVHNSIRDEFTRALVKHAEGLKVGNGLEEGTTLGALANPRRLTAMASVIDNARKVGASIETGGERIGSEGNFFAPTVIANVPLDADVFNNEPFGPVAAIRGFDKLEEAIAEANRLPFGLAGYAFTRSFANVHLLTQRLEVGMLWINQPATPWPEMPFGGVKDSGYGSEGGPEALEPYLVTKSVTVMAV train_WT_idx001530 train +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MQLTGHLLIGQSAIAGQNGTLHAIAAATGEPLDPAFGGASLHDLDTACALADDAFDTYRDTSLEARAAFLDAIGRHIMALGDELIERCVIETGLPRARIEGERGRTVGQLALFASLVRDGGFLDARIDPARPERKPLPRVDLRLRNIAVGPVAVFGASNFPLAFSVAGGDTASALAAGCPVIVKAHSAHPGTSALVGRAIQQAARECGMPAGVFSLLFDASREIGQALVADPRIKAVGFTGSRRGGVALMHIAAARPEPIPVYAEMSSINPVLLLPAALDARHDAIAPQFVASLTLGAGQFCTNPGLVLAVDGPALRAFEEAAAAAVRAAPAQTMLTPHIHASYEQGVAALRDHAAVELLAQGAEGNRLQARAALLATSAEAFITHPELRDEVFGPASLIVRCPDADTLHRVLKSLEGQLTIAAHLADGDAPLFAALRPLLERKAGRILVNGFGTGVEVGHAMVHGGPFPATSDTRTTSVGARAIERFLRPVSYQDLPDALLPEAIRSGNPLNVPQRIDGVPAPREANHV train_WT_idx001531 train +udpglucose N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAEIRKLKNYINGEWVESKTDQYEDVVNPATKEVLCQVPISTKEDIDYAAQTAAEAFKTWSKVAVPRRARILFNFQQLLSQHKEELAHLITIENGKNTKEALGEVGRGIENVEFAAGAPSLMMGDSLASIATDVEAANYRYPIGVVGGIAPFNFPMMVPCWMFPMAIALGNTFILKPSERTPLLTEKLVELFEKAGLPKGVFNVVYGAHDVVNGILEHPEIKAISFVGSKPVGEYVYKKGSENLKRVQSLTGAKNHTIVLNDANLEDTVTNIVGAAFGSAGERCMACAVVTVEEGIADEFMAKLQEKVADIKIGNGLDDGVFLGPVIREDNKKRTLSYIEKGLEEGARLVCDGRENVSDDGYFVGPTIFDNVTTEMTIWKDEIFAPVLSVIRVKNLKEAIEIANKSEFANGACLFTSNSNAIRYFRENIDAGMLGINLGVPAPMAFFPFSGWKSSFFGTLHANGKDSVDFYTRKKVVTARYPAPDFN train_WT_idx001533 train +nad+ C=O MLRAAARFGPRLGRRLLSAAATQAVPAPNQQPEVFCNQIFINNEWHDAVSRKTFPTVNPSTGEVICQVAEGDKEDVDKAVKAARAAFQLGSPWRRMDASHRGRLLNRLADLIERDRTYLAALETLDNGKPYVISYLVDLDMVLKCLRYYAGWADKYHGKTIPIDGDFFSYTRHEPVGVCGQIIPWNFPLLMQAWKLGPALATGNVVVMKVAEQTPLTALYVANLIKEAGFPPGVVNIVPGFGPTAGAAIASHEDVDKVAFTGSTEIGRVIQVAAGSSNLKRVTLELGGKSPNIIMSDADMDWAVEQAHFALFFNQGQCCCAGSRTFVQEDIYDEFVERSVARAKSRVVGNPFDSKTEQGPQVDETQFKKILGYINTGKQEGAKLLCGGGIAADRGYFIQPTVFGDVQDGMTIAKEEIFGPVMQILKFKTIEEVVGRANNSTYGLAAAVFTKDLDKANYLSQALQAGTVWVNCYDVFGAQSPFGGYKMSGSGRELGEYGLQAYTEVKTVTVKVPQKNS train_WT_idx001534 train +udpglucose CC=O MLRAAARFGPRLGRRLLSAAATQAVPAPNQQPEVFCNQIFINNEWHDAVSRKTFPTVNPSTGEVICQVAEGDKEDVDKAVKAARAAFQLGSPWRRMDASHRGRLLNRLADLIERDRTYLAALETLDNGKPYVISYLVDLDMVLKCLRYYAGWADKYHGKTIPIDGDFFSYTRHEPVGVCGQIIPWNFPLLMQAWKLGPALATGNVVVMKVAEQTPLTALYVANLIKEAGFPPGVVNIVPGFGPTAGAAIASHEDVDKVAFTGSTEIGRVIQVAAGSSNLKRVTLELGGKSPNIIMSDADMDWAVEQAHFALFFNQGQCCCAGSRTFVQEDIYDEFVERSVARAKSRVVGNPFDSKTEQGPQVDETQFKKILGYINTGKQEGAKLLCGGGIAADRGYFIQPTVFGDVQDGMTIAKEEIFGPVMQILKFKTIEEVVGRANNSTYGLAAAVFTKDLDKANYLSQALQAGTVWVNCYDVFGAQSPFGGYKMSGSGRELGEYGLQAYTEVKTVTVKVPQKNS train_WT_idx001535 train +nad+ CCC=O MLRAAARFGPRLGRRLLSAAATQAVPAPNQQPEVFCNQIFINNEWHDAVSRKTFPTVNPSTGEVICQVAEGDKEDVDKAVKAARAAFQLGSPWRRMDASHRGRLLNRLADLIERDRTYLAALETLDNGKPYVISYLVDLDMVLKCLRYYAGWADKYHGKTIPIDGDFFSYTRHEPVGVCGQIIPWNFPLLMQAWKLGPALATGNVVVMKVAEQTPLTALYVANLIKEAGFPPGVVNIVPGFGPTAGAAIASHEDVDKVAFTGSTEIGRVIQVAAGSSNLKRVTLELGGKSPNIIMSDADMDWAVEQAHFALFFNQGQCCCAGSRTFVQEDIYDEFVERSVARAKSRVVGNPFDSKTEQGPQVDETQFKKILGYINTGKQEGAKLLCGGGIAADRGYFIQPTVFGDVQDGMTIAKEEIFGPVMQILKFKTIEEVVGRANNSTYGLAAAVFTKDLDKANYLSQALQAGTVWVNCYDVFGAQSPFGGYKMSGSGRELGEYGLQAYTEVKTVTVKVPQKNS train_WT_idx001536 train +nad+ CN(C)c1ccc(/C=C/C=O)cc1 MLRAAARFGPRLGRRLLSAAATQAVPAPNQQPEVFCNQIFINNEWHDAVSRKTFPTVNPSTGEVICQVAEGDKEDVDKAVKAARAAFQLGSPWRRMDASHRGRLLNRLADLIERDRTYLAALETLDNGKPYVISYLVDLDMVLKCLRYYAGWADKYHGKTIPIDGDFFSYTRHEPVGVCGQIIPWNFPLLMQAWKLGPALATGNVVVMKVAEQTPLTALYVANLIKEAGFPPGVVNIVPGFGPTAGAAIASHEDVDKVAFTGSTEIGRVIQVAAGSSNLKRVTLELGGKSPNIIMSDADMDWAVEQAHFALFFNQGQCCCAGSRTFVQEDIYDEFVERSVARAKSRVVGNPFDSKTEQGPQVDETQFKKILGYINTGKQEGAKLLCGGGIAADRGYFIQPTVFGDVQDGMTIAKEEIFGPVMQILKFKTIEEVVGRANNSTYGLAAAVFTKDLDKANYLSQALQAGTVWVNCYDVFGAQSPFGGYKMSGSGRELGEYGLQAYTEVKTVTVKVPQKNS train_WT_idx001537 train +tropinone O=CCc1ccccc1 MLRAAARFGPRLGRRLLSAAATQAVPAPNQQPEVFCNQIFINNEWHDAVSRKTFPTVNPSTGEVICQVAEGDKEDVDKAVKAARAAFQLGSPWRRMDASHRGRLLNRLADLIERDRTYLAALETLDNGKPYVISYLVDLDMVLKCLRYYAGWADKYHGKTIPIDGDFFSYTRHEPVGVCGQIIPWNFPLLMQAWKLGPALATGNVVVMKVAEQTPLTALYVANLIKEAGFPPGVVNIVPGFGPTAGAAIASHEDVDKVAFTGSTEIGRVIQVAAGSSNLKRVTLELGGKSPNIIMSDADMDWAVEQAHFALFFNQGQCCCAGSRTFVQEDIYDEFVERSVARAKSRVVGNPFDSKTEQGPQVDETQFKKILGYINTGKQEGAKLLCGGGIAADRGYFIQPTVFGDVQDGMTIAKEEIFGPVMQILKFKTIEEVVGRANNSTYGLAAAVFTKDLDKANYLSQALQAGTVWVNCYDVFGAQSPFGGYKMSGSGRELGEYGLQAYTEVKTVTVKVPQKNS train_WT_idx001538 train +tropinone CCC=O MLRAALSTARRGPRLSRLLSAAATSAVPAPNQQPEVFCNQIFINNEWHDAVSKKTFPTVNPSTGEVICQVAEGNKEDVDKAVKAAQAAFQLGSPWRRMDASDRGRLLYRLADLIERDRTYLAALETLDNGKPYVISYLVDLDMVLKCLRYYAGWADKYHGKTIPIDGDFFSYTRHEPVGVCGQIIPWNFPLLMQAWKLGPALATGNVVVMKVAEQTPLTALYVANLIKEAGFPPGVVNIVPGFGPTAGAAIASHEDVDKVAFTGSTEVGHLIQVAAGSSNLKRVTLELGGKSPNIIMSDADMDWAVEQAHFALFFNQGQCCCAGSRTFVQEDVYDEFVERSVARAKSRVVGNPFDSRTEQGPQVDETQFKKILGYIKSGQQEGAKLLCGGGAAADRGYFIQPTVFGDVKDGMTIAKEEIFGPVMQILKFKTIEEVVGRANNSKYGLAAAVFTKDLDKANYLSQALQAGTVWINCYDVFGAQSPFGGYKMSGSGRELGEYGLQAYTEVKTVTVKVPQKNS train_WT_idx001539 train +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MLRAAARFGPRLGRRLLSAAATQAVPAPNQQPEVFCNQIFINNEWHDAVSRKTFPTVNPSTGEVICQVAEGDKEDVDKAVKAARAAFQLGSPWRRMDASHRGRLLNRLADLIERDRTYLAALETLDNGKPYVISYLVDLDMVLKCLRYYAGWADKYHGKTIPIDGDFFSYTRHEPVGVCGQIIPWNFPLLMQAWKLGPALATGNVVVMKVAEQTPLTALYVANLIKEAGFPPGVVNIVPGFGPTAGAAIASHEDVDKVAFTGSTEIGRVIQVAAGSSNLKRVTLELGGKSPNIIMSDADMDWAVEQAHFALFFNQGQCCCAGSRTFVQEDIYDEFVERSVARAKSRVVGNPFDSKTEQGPQVDETQFKKILGYINTGKQEGAKLLCGGGIAADRGYFIQPTVFGDVQDGMTIAKEEIFGPVMQILKFKTIEEVVGRANNSTYGLAAAVFTKDLDKANYLSQALQAGTVWVNCYDVFGAQSPFGGYKMSGSGRELGEYGLQAYTEVKTVTVKVPQKNS train_WT_idx001540 train +nad+ CC(C)=CCC/C(C)=C/C=O MLRAAARFGPRLGRRLLSAAATQAVPAPNQQPEVFCNQIFINNEWHDAVSRKTFPTVNPSTGEVICQVAEGDKEDVDKAVKAARAAFQLGSPWRRMDASHRGRLLNRLADLIERDRTYLAALETLDNGKPYVISYLVDLDMVLKCLRYYAGWADKYHGKTIPIDGDFFSYTRHEPVGVCGQIIPWNFPLLMQAWKLGPALATGNVVVMKVAEQTPLTALYVANLIKEAGFPPGVVNIVPGFGPTAGAAIASHEDVDKVAFTGSTEIGRVIQVAAGSSNLKRVTLELGGKSPNIIMSDADMDWAVEQAHFALFFNQGQCCCAGSRTFVQEDIYDEFVERSVARAKSRVVGNPFDSKTEQGPQVDETQFKKILGYINTGKQEGAKLLCGGGIAADRGYFIQPTVFGDVQDGMTIAKEEIFGPVMQILKFKTIEEVVGRANNSTYGLAAAVFTKDLDKANYLSQALQAGTVWVNCYDVFGAQSPFGGYKMSGSGRELGEYGLQAYTEVKTVTVKVPQKNS train_WT_idx001542 train +nadh N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSSSGTPDLPVLLTDLKIQYTKIFINNEWHDSVSGKKFPVFNPATEEELCQVEEGDKEDVDKAVKAARQAFQIGSPWRTMDASERGRLLYKLADLIERDRLLLATMESMNGGKLYSNAYLNDLAGCIKTLRYCAGWADKIQGRTIPIDGNFFTYTRHEPIGVCGQIIPWNFPLVMLIWKIGPALSCGNTVVVKPAEQTPLTALHVASLIKEAGFPPGVVNIVPGYGPTAGAAISSHMDIDKVAFTGSTEVGKLIKEAAGKSNLKRVTLELGGKSPCIVLADADLDNAVEFAHHGVFYHQGQCCIAASRIFVEESIYDEFVRRSVERAKKYILGNPLTPGVTQGPQIDKEQYDKILDLIESGKKEGAKLECGGGPWGNKGYFVQPTVFSNVTDEMRIAKEEIFGPVQQIMKFKSLDDVIKRANNTFYGLSAGVFTKDIDKAITISSALQAGTVWVNCYGVVSAQCPFGGFKMSGNGRELGEYGFHEYTEVKTVTVKISQKNS train_WT_idx001545 train +nadh CC=O MSSSGTPDLPVLLTDLKIQYTKIFINNEWHDSVSGKKFPVFNPATEEELCQVEEGDKEDVDKAVKAARQAFQIGSPWRTMDASERGRLLYKLADLIERDRLLLATMESMNGGKLYSNAYLNDLAGCIKTLRYCAGWADKIQGRTIPIDGNFFTYTRHEPIGVCGQIIPWNFPLVMLIWKIGPALSCGNTVVVKPAEQTPLTALHVASLIKEAGFPPGVVNIVPGYGPTAGAAISSHMDIDKVAFTGSTEVGKLIKEAAGKSNLKRVTLELGGKSPCIVLADADLDNAVEFAHHGVFYHQGQCCIAASRIFVEESIYDEFVRRSVERAKKYILGNPLTPGVTQGPQIDKEQYDKILDLIESGKKEGAKLECGGGPWGNKGYFVQPTVFSNVTDEMRIAKEEIFGPVQQIMKFKSLDDVIKRANNTFYGLSAGVFTKDIDKAITISSALQAGTVWVNCYGVVSAQCPFGGFKMSGNGRELGEYGFHEYTEVKTVTVKISQKNS train_WT_idx001546 train +5alpha-androstane-3alpha,17beta-diol CC=O MSSPAQPAVPAPLANLKIQHTKIFINNEWHDSVSGKKFPVLNPATEEVICHVEEGDKADVDKAVKAARQAFQIGSPWRTMDASERGRLLNKLADLMERDRLLLATIEAINGGKVFANAYLSDLGGSIKALKYCAGWADKIHGQTIPSDGDIFTFTRREPIGVCGQIIPWNFPLLMFIWKIGPALSCGNTVVVKPAEQTPLTALHMASLIKEAGFPPGVVNIVPGYGPTAGAAISSHMDVDKVAFTGSTQVGKLIKEAAGKSNLKRVTLELGGKSPCIVFADADLDIAVEFAHHGVFYHQGQCCVAASRIFVEESVYDEFVRKSVERAKKYVLGNPLTQGINQGPQIDKEQHDKILDLIESGKKEGAKLECGGGRWGNKGFFVQPTVFSNVTDEMRIAKEEIFGPVQQIMKFKSIDDVIKRANNTTYGLAAGVFTKDLDRAITVSSALQAGVVWVNCYMILSAQCPFGGFKMSGNGRELGEHGLYEYTELKTVAMKISQKNS train_WT_idx001548 train +5alpha-androstane-3alpha,17beta-diol CCC=O MSSPAQPAVPAPLANLKIQHTKIFINNEWHDSVSGKKFPVLNPATEEVICHVEEGDKADVDKAVKAARQAFQIGSPWRTMDASERGRLLNKLADLMERDRLLLATIEAINGGKVFANAYLSDLGGSIKALKYCAGWADKIHGQTIPSDGDIFTFTRREPIGVCGQIIPWNFPLLMFIWKIGPALSCGNTVVVKPAEQTPLTALHMASLIKEAGFPPGVVNIVPGYGPTAGAAISSHMDVDKVAFTGSTQVGKLIKEAAGKSNLKRVTLELGGKSPCIVFADADLDIAVEFAHHGVFYHQGQCCVAASRIFVEESVYDEFVRKSVERAKKYVLGNPLTQGINQGPQIDKEQHDKILDLIESGKKEGAKLECGGGRWGNKGFFVQPTVFSNVTDEMRIAKEEIFGPVQQIMKFKSIDDVIKRANNTTYGLAAGVFTKDLDRAITVSSALQAGVVWVNCYMILSAQCPFGGFKMSGNGRELGEHGLYEYTELKTVAMKISQKNS train_WT_idx001549 train +5alpha-androstane-3alpha,17beta-diol O=Cc1ccccc1 MSSPAQPAVPAPLANLKIQHTKIFINNEWHDSVSGKKFPVLNPATEEVICHVEEGDKADVDKAVKAARQAFQIGSPWRTMDASERGRLLNKLADLMERDRLLLATIEAINGGKVFANAYLSDLGGSIKALKYCAGWADKIHGQTIPSDGDIFTFTRREPIGVCGQIIPWNFPLLMFIWKIGPALSCGNTVVVKPAEQTPLTALHMASLIKEAGFPPGVVNIVPGYGPTAGAAISSHMDVDKVAFTGSTQVGKLIKEAAGKSNLKRVTLELGGKSPCIVFADADLDIAVEFAHHGVFYHQGQCCVAASRIFVEESVYDEFVRKSVERAKKYVLGNPLTQGINQGPQIDKEQHDKILDLIESGKKEGAKLECGGGRWGNKGFFVQPTVFSNVTDEMRIAKEEIFGPVQQIMKFKSIDDVIKRANNTTYGLAAGVFTKDLDRAITVSSALQAGVVWVNCYMILSAQCPFGGFKMSGNGRELGEHGLYEYTELKTVAMKISQKNS train_WT_idx001550 train +5alpha-androstane-3alpha-ol-17-one CCC=O MSSPAQPAVPAPLANLKIQHTKIFINNEWHNSLNGKKFPVINPATEEVICHVEEGDKADVDKAVKAARQAFQIGSPWRTMDASERGCLLNKLADLMERDRVLLATMESMNAGKIFTHAYLLDTEVSIKALKYFAGWADKIHGQTIPSDGDVFTYTRREPIGVCGQIIPWNGPLILFIWKIGAALSCGNTVIVKPAEQTPLTALYMASLIKEAGFPPGVVNVVPGYGSTAGAAISSHMDIDKVSFTGSTEVGKLIKEAAGKSNLKRVTLELGGKSPCIVFADADLDSAVEFAHQGVFFHQGQICVAASRLFVEESIYDEFVRRSVERAKKYVLGNPLDSGISQGPQIDKEQHAKILDLIESGKKEGAKLECGGGRWGNKGFFVQPTVFSNVTDEMRIAKEEIFGPVQQIMKFKSIDEVIKRANNTPYGLAAGVFTKDLDRAITVSSALQAGTVWVNCYLTLSVQCPFGGFKMSGNGREMGEQGVYEYTELKTVAMKISQKNS train_WT_idx001552 train +nadp+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSVITEQNTYLNFINGEWVKSQSGDMVKVENPADVNDIVGYVQNSTAEDVERAVTAANEAKTAWRKLTGAERGQYLYKTADIMEQRLEEIAACATREMGKTLPEAKGETARGIAILRYYAGEGMRKTGDVIPSTDKDALMFTTRVPLGVVGVISPWNFPVAIPIWKMAPALVYGNTVVIKPATETAVTCAKIIACFEEAGLPAGVINLVTGPGSVVGQGLAEHDGVNAVTFTGSNQVGKIIGQAALARGAKYQLEMGGKNPVIVADDADLEAAAEAVITGAFRSTGQKCTATSRVIVQSGIYERFKEKLLQRTKDITIGDSLKEDVWMGPIASKNQLDNCLSYIEKGKQEGASLLIGGEKLENGKYQNGYYVQPAIFDNVTSEMTIAQEEIFGPVIALIKVDSIEEALNIANDVKFGLSASIFTENIGRMLSFIDEIDAGLVRINAESAGVELQAPFGGMKQSSSHSREQGEAAKDFFTAIKTVFVKP train_WT_idx001554 train +nadp+ CCC=O MSVITEQNTYLNFINGEWVKSQSGDMVKVENPADVNDIVGYVQNSTAEDVERAVTAANEAKTAWRKLTGAERGQYLYKTADIMEQRLEEIAACATREMGKTLPEAKGETARGIAILRYYAGEGMRKTGDVIPSTDKDALMFTTRVPLGVVGVISPWNFPVAIPIWKMAPALVYGNTVVIKPATETAVTCAKIIACFEEAGLPAGVINLVTGPGSVVGQGLAEHDGVNAVTFTGSNQVGKIIGQAALARGAKYQLEMGGKNPVIVADDADLEAAAEAVITGAFRSTGQKCTATSRVIVQSGIYERFKEKLLQRTKDITIGDSLKEDVWMGPIASKNQLDNCLSYIEKGKQEGASLLIGGEKLENGKYQNGYYVQPAIFDNVTSEMTIAQEEIFGPVIALIKVDSIEEALNIANDVKFGLSASIFTENIGRMLSFIDEIDAGLVRINAESAGVELQAPFGGMKQSSSHSREQGEAAKDFFTAIKTVFVKP train_WT_idx001555 train +nadp+ CCCCCC=O MSVITEQNTYLNFINGEWVKSQSGDMVKVENPADVNDIVGYVQNSTAEDVERAVTAANEAKTAWRKLTGAERGQYLYKTADIMEQRLEEIAACATREMGKTLPEAKGETARGIAILRYYAGEGMRKTGDVIPSTDKDALMFTTRVPLGVVGVISPWNFPVAIPIWKMAPALVYGNTVVIKPATETAVTCAKIIACFEEAGLPAGVINLVTGPGSVVGQGLAEHDGVNAVTFTGSNQVGKIIGQAALARGAKYQLEMGGKNPVIVADDADLEAAAEAVITGAFRSTGQKCTATSRVIVQSGIYERFKEKLLQRTKDITIGDSLKEDVWMGPIASKNQLDNCLSYIEKGKQEGASLLIGGEKLENGKYQNGYYVQPAIFDNVTSEMTIAQEEIFGPVIALIKVDSIEEALNIANDVKFGLSASIFTENIGRMLSFIDEIDAGLVRINAESAGVELQAPFGGMKQSSSHSREQGEAAKDFFTAIKTVFVKP train_WT_idx001556 train +nadp+ CCCCCCC=O MSVITEQNTYLNFINGEWVKSQSGDMVKVENPADVNDIVGYVQNSTAEDVERAVTAANEAKTAWRKLTGAERGQYLYKTADIMEQRLEEIAACATREMGKTLPEAKGETARGIAILRYYAGEGMRKTGDVIPSTDKDALMFTTRVPLGVVGVISPWNFPVAIPIWKMAPALVYGNTVVIKPATETAVTCAKIIACFEEAGLPAGVINLVTGPGSVVGQGLAEHDGVNAVTFTGSNQVGKIIGQAALARGAKYQLEMGGKNPVIVADDADLEAAAEAVITGAFRSTGQKCTATSRVIVQSGIYERFKEKLLQRTKDITIGDSLKEDVWMGPIASKNQLDNCLSYIEKGKQEGASLLIGGEKLENGKYQNGYYVQPAIFDNVTSEMTIAQEEIFGPVIALIKVDSIEEALNIANDVKFGLSASIFTENIGRMLSFIDEIDAGLVRINAESAGVELQAPFGGMKQSSSHSREQGEAAKDFFTAIKTVFVKP train_WT_idx001557 train +nadp+ CCCCCCCC=O MSVITEQNTYLNFINGEWVKSQSGDMVKVENPADVNDIVGYVQNSTAEDVERAVTAANEAKTAWRKLTGAERGQYLYKTADIMEQRLEEIAACATREMGKTLPEAKGETARGIAILRYYAGEGMRKTGDVIPSTDKDALMFTTRVPLGVVGVISPWNFPVAIPIWKMAPALVYGNTVVIKPATETAVTCAKIIACFEEAGLPAGVINLVTGPGSVVGQGLAEHDGVNAVTFTGSNQVGKIIGQAALARGAKYQLEMGGKNPVIVADDADLEAAAEAVITGAFRSTGQKCTATSRVIVQSGIYERFKEKLLQRTKDITIGDSLKEDVWMGPIASKNQLDNCLSYIEKGKQEGASLLIGGEKLENGKYQNGYYVQPAIFDNVTSEMTIAQEEIFGPVIALIKVDSIEEALNIANDVKFGLSASIFTENIGRMLSFIDEIDAGLVRINAESAGVELQAPFGGMKQSSSHSREQGEAAKDFFTAIKTVFVKP train_WT_idx001558 train +shikimate N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAIATIDPTTGITLKTFDAHTPEEVENRIARAEAAFRSLQNTSFEERARWMHKAADILESEADEVARLIATEMGKTLTTAKYEALKSATGMRHFADHAQRYLSPETPVPASEVNASNLHVQFDPLGVVLAVMPWNYPLWQAVRFAAPALMAGNTGLLKHASNVPQCALYLGDLFARGGFPEGAFQTLLVEGKDVIPLVDDARIRAVTLTGSVAAGSAIAEAAGRNIKRSVLELGGMDVFIVMPSADIEKAAAQAVIARLQNSGQSCIAAKRFYVHEDVYDRFEHLFVTGMAEAVAGDPLDESTSFGPLATERGRQDVHELVRDAREKGAAVQCGGEIPEGEGWYYPATVLTGVTEDMRIYREECFGPVACLYKVSSLQEAIALSNDSDFGLSSSVWTNDETEATEAARSIEAGGVFINGLTASFPAVPFGGLKDSGYGRELSAYGIREFVNIKTVWTS train_WT_idx001559 train +shikimate O=CCC=O MSSSGTPDLPVLLTDLKIQYTKIFINNEWHDSVSGKKFPVFNPATEEELCQVEEGDKEDVDKAVKAARQAFQIGSPWRTMDASERGRLLYKLADLIERDRLLLATMESMNGGKLYSNAYLNDLAGCIKTLRYCAGWADKIQGRTIPIDGNFFTYTRHEPIGVCGQIIPWNFPLVMLIWKIGPALSCGNTVVVKPAEQTPLTALHVASLIKEAGFPPGVVNIVPGYGPTAGAAISSHMDIDKVAFTGSTEVGKLIKEAAGKSNLKRVTLELGGKSPCIVLADADLDNAVEFAHHGVFYHQGQCCIAASRIFVEESIYDEFVRRSVERAKKYILGNPLTPGVTQGPQIDKEQYDKILDLIESGKKEGAKLECGGGPWGNKGYFVQPTVFSNVTDEMRIAKEEIFGPVQQIMKFKSLDDVIKRANNTFYGLSAGVFTKDIDKAITISSALQAGTVWVNCYGVVSAQCPFGGFKMSGNGRELGEYGFHEYTEVKTVTVKISQKNS train_WT_idx001561 train +glycerone phosphate O=CCc1ccccc1 MQVFDMIINGKPVRAGSTFDVVNPATGEVFARVQAGDASHVDQAVAAARAAFPGWSRTPDAERKRLMHALGAALEAHMPELMELVTKEAGKPLGGLNGVGSGMEVGGAIAWTHVTADLELPVEVIQDNDDARIEVHRKPLGVVGSITPWNWPLMIAIWHVIPALRAGNTVVIKPSGMTPTATIRFVELANAILPPGVLNIVTGESGVGSAIAKHPDINKIVFTGSTPTGKNIMQNAAGNLKRLTLELGGNDAGIVLPDVDPKAIAPKLFGVGFHNNGQTCACLKRLYVHDSIYEKVCAELARIAKETVVGDGLVEGTELGPVQNKAQLDFVQELVEDARAHGARILSGGKARSGGGFFFEPTVIADAKDGMRVVDEEQFGPVLPVIRYSDIEEVIARANNNENGLGGSIWSKDHAKAAELALRLECGTAWVNEHGAVQPDAPFGGVKQSGLGVEFGRYGLEEYTSIQTLKIMKA train_WT_idx001563 train +glycerone phosphate N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MQVFDMIINGKPVRAGSTFDVVNPATGEVFARVQAGDASHVDQAVAAARAAFPGWSRTPDAERKRLMHALGAALEAHMPELMELVTKEAGKPLGGLNGVGSGMEVGGAIAWTHVTADLELPVEVIQDNDDARIEVHRKPLGVVGSITPWNWPLMIAIWHVIPALRAGNTVVIKPSGMTPTATIRFVELANAILPPGVLNIVTGESGVGSAIAKHPDINKIVFTGSTPTGKNIMQNAAGNLKRLTLELGGNDAGIVLPDVDPKAIAPKLFGVGFHNNGQTCACLKRLYVHDSIYEKVCAELARIAKETVVGDGLVEGTELGPVQNKAQLDFVQELVEDARAHGARILSGGKARSGGGFFFEPTVIADAKDGMRVVDEEQFGPVLPVIRYSDIEEVIARANNNENGLGGSIWSKDHAKAAELALRLECGTAWVNEHGAVQPDAPFGGVKQSGLGVEFGRYGLEEYTSIQTLKIMKA train_WT_idx001564 train +nadph N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAIATIDPTTGITLKTFDAHTPEEVENRIARAEAAFRSLQNTSFEERARWMHKAADILESEADEVARLIATEMGKTLTTAKYEALKSATGMRHFADHAQRYLSPETPVPASEVNASNLHVQFDPLGVVLAVMPWNYPLWQAVRFAAPALMAGNTGLLKHASNVPQCALYLGDLFARGGFPEGAFQTLLVEGKDVIPLVDDARIRAVTLTGSVAAGSAIAEAAGRNIKRSVLELGGMDVFIVMPSADIEKAAAQAVIARLQNSGQSCIAAKRFYVHEDVYDRFEHLFVTGMAEAVAGDPLDESTSFGPLATERGRQDVHELVRDAREKGAAVQCGGEIPEGEGWYYPATVLTGVTEDMRIYREECFGPVACLYKVSSLQEAIALSNDSDFGLSSSVWTNDETEATEAARSIEAGGVFINGLTASFPAVPFGGLKDSGYGRELSAYGIREFVNIKTVWTS train_WT_idx001565 train +glycerone phosphate C=O MAIATIDPTTGITLKTFDAHTPEEVENRIARAEAAFRSLQNTSFEERARWMHKAADILESEADEVARLIATEMGKTLTTAKYEALKSATGMRHFADHAQRYLSPETPVPASEVNASNLHVQFDPLGVVLAVMPWNYPLWQAVRFAAPALMAGNTGLLKHASNVPQCALYLGDLFARGGFPEGAFQTLLVEGKDVIPLVDDARIRAVTLTGSVAAGSAIAEAAGRNIKRSVLELGGMDVFIVMPSADIEKAAAQAVIARLQNSGQSCIAAKRFYVHEDVYDRFEHLFVTGMAEAVAGDPLDESTSFGPLATERGRQDVHELVRDAREKGAAVQCGGEIPEGEGWYYPATVLTGVTEDMRIYREECFGPVACLYKVSSLQEAIALSNDSDFGLSSSVWTNDETEATEAARSIEAGGVFINGLTASFPAVPFGGLKDSGYGRELSAYGIREFVNIKTVWTS train_WT_idx001566 train +sn-glycerol 1-phosphate CC=O MAIATIDPTTGITLKTFDAHTPEEVENRIARAEAAFRSLQNTSFEERARWMHKAADILESEADEVARLIATEMGKTLTTAKYEALKSATGMRHFADHAQRYLSPETPVPASEVNASNLHVQFDPLGVVLAVMPWNYPLWQAVRFAAPALMAGNTGLLKHASNVPQCALYLGDLFARGGFPEGAFQTLLVEGKDVIPLVDDARIRAVTLTGSVAAGSAIAEAAGRNIKRSVLELGGMDVFIVMPSADIEKAAAQAVIARLQNSGQSCIAAKRFYVHEDVYDRFEHLFVTGMAEAVAGDPLDESTSFGPLATERGRQDVHELVRDAREKGAAVQCGGEIPEGEGWYYPATVLTGVTEDMRIYREECFGPVACLYKVSSLQEAIALSNDSDFGLSSSVWTNDETEATEAARSIEAGGVFINGLTASFPAVPFGGLKDSGYGRELSAYGIREFVNIKTVWTS train_WT_idx001567 train +nadh CCC=O MAIATIDPTTGITLKTFDAHTPEEVENRIARAEAAFRSLQNTSFEERARWMHKAADILESEADEVARLIATEMGKTLTTAKYEALKSATGMRHFADHAQRYLSPETPVPASEVNASNLHVQFDPLGVVLAVMPWNYPLWQAVRFAAPALMAGNTGLLKHASNVPQCALYLGDLFARGGFPEGAFQTLLVEGKDVIPLVDDARIRAVTLTGSVAAGSAIAEAAGRNIKRSVLELGGMDVFIVMPSADIEKAAAQAVIARLQNSGQSCIAAKRFYVHEDVYDRFEHLFVTGMAEAVAGDPLDESTSFGPLATERGRQDVHELVRDAREKGAAVQCGGEIPEGEGWYYPATVLTGVTEDMRIYREECFGPVACLYKVSSLQEAIALSNDSDFGLSSSVWTNDETEATEAARSIEAGGVFINGLTASFPAVPFGGLKDSGYGRELSAYGIREFVNIKTVWTS train_WT_idx001568 train +sn-glycerol 1-phosphate O=CCCCC=O MAIATIDPTTGITLKTFDAHTPEEVENRIARAEAAFRSLQNTSFEERARWMHKAADILESEADEVARLIATEMGKTLTTAKYEALKSATGMRHFADHAQRYLSPETPVPASEVNASNLHVQFDPLGVVLAVMPWNYPLWQAVRFAAPALMAGNTGLLKHASNVPQCALYLGDLFARGGFPEGAFQTLLVEGKDVIPLVDDARIRAVTLTGSVAAGSAIAEAAGRNIKRSVLELGGMDVFIVMPSADIEKAAAQAVIARLQNSGQSCIAAKRFYVHEDVYDRFEHLFVTGMAEAVAGDPLDESTSFGPLATERGRQDVHELVRDAREKGAAVQCGGEIPEGEGWYYPATVLTGVTEDMRIYREECFGPVACLYKVSSLQEAIALSNDSDFGLSSSVWTNDETEATEAARSIEAGGVFINGLTASFPAVPFGGLKDSGYGRELSAYGIREFVNIKTVWTS train_WT_idx001570 train +1-deoxy-d-xylulose 5-phosphate COc1cc(/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)O)cc(OC)c1O MPVDVASPAGKTVCVTGAGGYIASWIVKILLERGYTVKGTVRNPDDPKNTHLRELEGGKERLILCKADLQDYEALKAAIDGCDGVFHTASPVTDDPEQMVEPAVNGAKFVINAAAEAKVKRVVITSSIGAVYMDPNRDPEAVVDESCWSDLDFCKNTKNWYCYGKMVAEQAAWETAKEKGVDLVVLNPVLVLGPPLQPTINASLYHVLKYLTGSAKTYANLTQAYVDVRDVALAHVLVYEAPSASGRYLLAESARHRGEVVEILAKLFPEYPLPTKCKDEKNPRAKPYKFTNQKIKDLGLEFTSTKQSLYDTVKSLQEKGHLAPPPPPPSASQESVENGIKIGS train_WT_idx001573 train +1-deoxy-d-xylulose 5-phosphate CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)/C=C/c1ccc(O)c(O)c1 MPVDVASPAGKTVCVTGAGGYIASWIVKILLERGYTVKGTVRNPDDPKNTHLRELEGGKERLILCKADLQDYEALKAAIDGCDGVFHTASPVTDDPEQMVEPAVNGAKFVINAAAEAKVKRVVITSSIGAVYMDPNRDPEAVVDESCWSDLDFCKNTKNWYCYGKMVAEQAAWETAKEKGVDLVVLNPVLVLGPPLQPTINASLYHVLKYLTGSAKTYANLTQAYVDVRDVALAHVLVYEAPSASGRYLLAESARHRGEVVEILAKLFPEYPLPTKCKDEKNPRAKPYKFTNQKIKDLGLEFTSTKQSLYDTVKSLQEKGHLAPPPPPPSASQESVENGIKIGS train_WT_idx001574 train +1-deoxy-d-xylulose 5-phosphate N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MLVDGKLVCVTGAGGYIASWIVKLLLERGYTVRGTVRNPTDPKNNHLRELQGAKERLTLHSADLLDYEALCATIDGCDGVFHTASPMTDDPETMLEPAVNGAKFVIDAAAKAKVKRVVFTSSIGAVYMNPNRDTQAIVDENCWSDLDFCKNTKNWYCYGKMLAEQSAWETAKAKGVDLVVLNPVLVLGPPLQSAINASLVHILKYLTGSAKTYANLTQVYVDVRDVALGHVLVYEAPSASGRYILAETALHRGEVVEILAKFFPEYPLPTKCSDEKNPRAKPYKFTTQKIKDLGLEFKPIKQSLYESVKSLQEKGHLPLPQDSNQNEVIIES train_WT_idx001575 train +1-deoxy-d-xylulose 5-phosphate N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MPVDVASPAGKTVCVTGAGGYIASWIVKILLERGYTVKGTVRNPDDPKNTHLRELEGGKERLILCKADLQDYEALKAAIDGCDGVFHTASPVTDDPEQMVEPAVNGAKFVINAAAEAKVKRVVITSSIGAVYMDPNRDPEAVVDESCWSDLDFCKNTKNWYCYGKMVAEQAAWETAKEKGVDLVVLNPVLVLGPPLQPTINASLYHVLKYLTGSAKTYANLTQAYVDVRDVALAHVLVYEAPSASGRYLLAESARHRGEVVEILAKLFPEYPLPTKCKDEKNPRAKPYKFTNQKIKDLGLEFTSTKQSLYDTVKSLQEKGHLAPPPPPPSASQESVENGIKIGS train_WT_idx001576 train +1-deoxy-d-xylulose 5-phosphate CC=O MSKISEAVKRARAAFSSGRTRPLQFRIQQLEALQRLIQEQEQELVGALAADLHKNEWNAYYEEVVYVLEEIEYMIQKLPEWAADEPVEKTPQTQQDELYIHSEPLGVVLVIGTWNYPFNLTIQPMVGAIAAGNSVVLKPSELSENMASLLATIIPQYLDKDLYPVINGGVPETTELLKERFDHILYTGSTGVGKIIMTAAAKHLTPVTLELGGKSPCYVDKNCDLDVACRRIAWGKFMNSGQTCVAPDYILCDPSIQNQIVEKLKKSLKEFYGEDAKKSRDYGRIISARHFQRVMGLIEGQKVAYGGTGDAATRYIAPTILTDVDPQSPVMQEEIFGPVLPIVCVRSLEEAIQFINQREKPLALYMFSSNDKVIKKMIAETSSGGVAANDVIVHITLHSLPFGGVGNSGMGSYHGKKSFETFSHRRSCLVRPLMNDEGLKVRYPPSPAKMTQH train_WT_idx001577 train +1-deoxy-d-xylulose 5-phosphate CCCCCCCC=O MATTNGAVENGQPDGKPPALPRPIRNLEVKFTKIFINNDWHESKSGRKFATYNPSTLEKICEVEEGDKPDVDKAVEAAQAAFQRGSPWRRLDALSRGQLLHQLADLVERDRAILATLETMDTGKPFLHAFFVDLEGCIKTFRYFAGWADKIQGRTIPTDDNVVCFTRHEPIGVCGAITPWNFPLLMLAWKLAPALCCGNTVVLKPAEQTPLTALYLASLIKEVGFPPGVVNIVPGFGPTVGAAISSHPQINKIAFTGSTEVGKLVREAASRSNLKRVTLELGGKNPCIVCADADLDLAVECAHQGVFFNQGQCCTAASRVFVEEQVYGEFVRRSVEFAKKRPVGDPFDAKTEQGPQIDQKQFDKILELIESGKKEGAKLECGGSAMEDRGLFIKPTVFSDVTDNMRIAKEEIFGPVQPILKFKNLEEVIKRANSTDYGLTAAVFTKNLDKALKLAAALESGTVWINCYNAFYAQAPFGGFKMSGNGRELGEYALAEYTEVKTVTIKLEEKNP train_WT_idx001578 train +nadph CCCCCCCCCC=O MATTNGAVENGQPDGKPPALPRPIRNLEVKFTKIFINNDWHESKSGRKFATYNPSTLEKICEVEEGDKPDVDKAVEAAQAAFQRGSPWRRLDALSRGQLLHQLADLVERDRAILATLETMDTGKPFLHAFFVDLEGCIKTFRYFAGWADKIQGRTIPTDDNVVCFTRHEPIGVCGAITPWNFPLLMLAWKLAPALCCGNTVVLKPAEQTPLTALYLASLIKEVGFPPGVVNIVPGFGPTVGAAISSHPQINKIAFTGSTEVGKLVREAASRSNLKRVTLELGGKNPCIVCADADLDLAVECAHQGVFFNQGQCCTAASRVFVEEQVYGEFVRRSVEFAKKRPVGDPFDAKTEQGPQIDQKQFDKILELIESGKKEGAKLECGGSAMEDRGLFIKPTVFSDVTDNMRIAKEEIFGPVQPILKFKNLEEVIKRANSTDYGLTAAVFTKNLDKALKLAAALESGTVWINCYNAFYAQAPFGGFKMSGNGRELGEYALAEYTEVKTVTIKLEEKNP train_WT_idx001579 train +nadph N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MATTNGAVENGQPDGKPPALPRPIRNLEVKFTKIFINNDWHESKSGRKFATYNPSTLEKICEVEEGDKPDVDKAVEAAQAAFQRGSPWRRLDALSRGQLLHQLADLVERDRAILATLETMDTGKPFLHAFFVDLEGCIKTFRYFAGWADKIQGRTIPTDDNVVCFTRHEPIGVCGAITPWNFPLLMLAWKLAPALCCGNTVVLKPAEQTPLTALYLASLIKEVGFPPGVVNIVPGFGPTVGAAISSHPQINKIAFTGSTEVGKLVREAASRSNLKRVTLELGGKNPCIVCADADLDLAVECAHQGVFFNQGQCCTAASRVFVEEQVYGEFVRRSVEFAKKRPVGDPFDAKTEQGPQIDQKQFDKILELIESGKKEGAKLECGGSAMEDRGLFIKPTVFSDVTDNMRIAKEEIFGPVQPILKFKNLEEVIKRANSTDYGLTAAVFTKNLDKALKLAAALESGTVWINCYNAFYAQAPFGGFKMSGNGRELGEYALAEYTEVKTVTIKLEEKNP train_WT_idx001580 train +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MTLLALGINHKTAPVSLRERVSFSPDKLDQALDSLLAQPMVQGGVVLSTCNRTELYLSVEEQDNLQEALIRWLCDYHNLNEEDLRKSLYWHQDNDAVSHLMRVASGLDSLVLGEPQILGQVKKAFADSQKGHMKASELERMFQKSFSVAKRVRTETDIGASAVSVAFAACTLARQIFESLSTVTVLLVGAGETIELVARHLREHKVQKMIIANRTRERAQILADEVGAEVIALSDIDERLREADIIISSTASPLPIIGKGMVERALKSRRNQPMLLVDIAVPRDVEPEVGKLANAYLYSVDDLQSIISHNLAQRKAAAVEAETIVAQETSEFMAWLRAQSASETIREYRSQAEQVRDELTAKALAALEQGGDAQAIMQDLAWKLTNRLIHAPTKSLQQAARDGDNERLNILRDSLGLE train_WT_idx001581 train +nadph N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKLANYVYGQWIEGAGEGAALTDPVTGEALVRVSSDGIDVARALEFARTAGGAALKALTYEERAAKLAAIAELLQAKRAEYFDISLRNSGATEGDASFDVDGAIFTVKSYARAGKALGAGRHLKEGGRVALAKTDVFQGQHFLMPLTGVAVFINAFNFPAWGLWEKAAPALLAGVPVFAKPATPTAWLAQRMVADVVEAGILPPGAISIVCGGARDLLDHVTECDVVSFTGSADTAARMRTHPNVVARSVRINIEADSVNSAILGPDAQPGTPEFDLAVKEIVREMTVKTGQKCTAIRRILAPAGVSRALADAVSGKLAGCKVGNPRSEGVRVGPLVSKAQQAAAFEGLAKLRQECEVVFGGDPDFEPVDADAAVSAFVQPTLLYCDKGLAARHVHDVEVFGPVATMVPYADTRDAVAIARRGHGSLVASVYSGDAAFLGELVPGIADLHGRVMVVDAAVGANHTGHGNVMPTCLHGGPRARRRRRGVGRSARAGDVSPPLRRAGRPRGAGSPVA train_WT_idx001582 train +nadph CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS MSERVKVAILGSGNIGTDLMYKLLKNPGHMELVAVVGIDPKSEGLARARALGLEASHEGIAYILERPEIKIVFDATSAKAHVRHAKLLREAGKIAIDLTPAARGPYVVPPVNLKEHLDKDNVNLITCGGQATIPLVYAVHRVAPVLYAEMVSTVASRSAGPGTRQNIDEFTFTTARGLEAIGGAKKGKAIIILNPAEPPILMTNTVRCIPEDEGFDREAVVASVRAMEREVQAYVPGYRLKADPVFERLPTPWGERTVVSMLLEVEGAGDYLPKYAGNLDIMTASARRVGEVFAQHLLGKPVEEVVA train_WT_idx001583 train +nadph CCC=O MSERVKVAILGSGNIGTDLMYKLLKNPGHMELVAVVGIDPKSEGLARARALGLEASHEGIAYILERPEIKIVFDATSAKAHVRHAKLLREAGKIAIDLTPAARGPYVVPPVNLKEHLDKDNVNLITCGGQATIPLVYAVHRVAPVLYAEMVSTVASRSAGPGTRQNIDEFTFTTARGLEAIGGAKKGKAIIILNPAEPPILMTNTVRCIPEDEGFDREAVVASVRAMEREVQAYVPGYRLKADPVFERLPTPWGERTVVSMLLEVEGAGDYLPKYAGNLDIMTASARRVGEVFAQHLLGKPVEEVVA train_WT_idx001584 train +nadph CCC=O MSWDLSTAKPPVVVDTTLRDGSHAHRHQYTVEEARAIAQALDEAGVYAIEVSHGDGLGGSSLQYGFSRTDEMELIRAVRETVRRAKVAALLLPGIGTRKELKEAVEAGIQMVRIATQCTEADISEQHFGMAKEMGLEAVGFLMMSHMRPPEFLAEQARLMEGYGADVVYIVDSAGAMLPEDAYARVKALKEALSRAKVGFHAHNNLGLAIGNTLAALAAGADWVDATLRGYGAGAGNAPLEVLAAVLDKAGLNPGLDVFKLLDAAEYVMGPILHFQPYPDRDSVAIGYAGVYSTFLLHAKRIGKELGVDPLAILLELGRRQAVAGQEDWILRVALELKEKEAGALAD train_WT_idx001585 train +pyruvate N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MTKQYKNYVNGEWKLSENEIKIYEPASGAELGSVPAMSTEEVDYVYASAKKAQPAWRSLSYIERAAYLHKVADILMRDKEKIGAVLSKEVAKGYKSAVSEVVRTAEIINYAAEEGLRMEGEVLEGGSFEAASKKKIAVVRREPVGLVLAISPFNYPVNLAGSKIAPALIAGNVIAFKPPTQGSISGLLLAEAFAEAGLPAGVFNTITGRGSEIGDYIVEHQAVNFINFTGSTGIGERIGKMAGMRPIMLELGGKDSAIVLEDADLELTAKNIIAGAFGYSGQRCTAVKRVLVMESVADELVEKIREKVLALTIGNPEDDADITPLIDTKSADYVEGLINDANDKGAAALTEIKREGNLICPILFDKVTTDMRLAWEEPFGPVLPIIRVTSVEEAIEISNKSEYGLQASIFTNDFPRAFGIAEQLEVGTVHINNKTQRGTDNFPFLGAKKSGAGIQGVKYSIEAMTTVKSVVFDIK train_WT_idx001589 train +pyruvate O=Cc1ccc(O)cc1 MSQRLAAYENMSLQLIAGEWRVGKAGRDLDVLDPFTQEKLLQIPLANREDLDEAYRSARQAQVAWAACGPSERAQVMLNAVRIFDERRDEIIDWIIRESGSTRIKAQIEWGAARAITQESASLPSRVHGRILASDVPGKESRVYREPLGVIGIISPWNFPLHLTARSLAPALALGNACVIKPASDTPVTGGLLLAHIFEEAGLPKGVLSVVVGSGSEIGDAFVEHEVPGFISFTGSTQVGRNIGRIAAGGEHLKHVALELGGNSPFVVLADADLDQAVNAAVVGKFLHQGQICMAINRIIVEDSVYDEFVNRYAERVKSLPYGDPSKPETVVGPVINAKQLAGLQDKIATAKSEGARVMVEGEAQGNVLPPHVFADVTADMEIAREEIFGPLVGIQRARDEAHALELANSSEYGLSSAVFTSSLERGVKFARGIRAGMTHINDIPVNDEPNAPFGGEKNSGLGRFNGDWAIEEFTTDHWITVQHAPRRYPF train_WT_idx001590 train +pyruvate Cc1cc(C=O)ccc1O MSQRLAAYENMSLQLIAGEWRVGKAGRDLDVLDPFTQEKLLQIPLANREDLDEAYRSARQAQVAWAACGPSERAQVMLNAVRIFDERRDEIIDWIIRESGSTRIKAQIEWGAARAITQESASLPSRVHGRILASDVPGKESRVYREPLGVIGIISPWNFPLHLTARSLAPALALGNACVIKPASDTPVTGGLLLAHIFEEAGLPKGVLSVVVGSGSEIGDAFVEHEVPGFISFTGSTQVGRNIGRIAAGGEHLKHVALELGGNSPFVVLADADLDQAVNAAVVGKFLHQGQICMAINRIIVEDSVYDEFVNRYAERVKSLPYGDPSKPETVVGPVINAKQLAGLQDKIATAKSEGARVMVEGEAQGNVLPPHVFADVTADMEIAREEIFGPLVGIQRARDEAHALELANSSEYGLSSAVFTSSLERGVKFARGIRAGMTHINDIPVNDEPNAPFGGEKNSGLGRFNGDWAIEEFTTDHWITVQHAPRRYPF train_WT_idx001591 train +pyruvate O=O MVMKQTKQTNILAGAAVIKVLEAWGVDHLYGIPGGSINSIMDALSAERDRIHYIQVRHEEVGAMAAAADAKLTGKIGVCFGSAGPGGTHLMNGLYDAREDHVPVLALIGQFGTTGMNMDTFQEMNENPIYADVADYNVTAVNAATLPHVIDEAIRRAYAHQGVAVVQIPVDLPWQQIPAEDWYASANSYQTPLLPEPDVQAVTRLTQTLLAAERPLIYYGIGARKAGKELEQLSKTLKIPLMSTYPAKGIVADRYPAYLGSANRVAQKPANEALAQADVVLFVGNNYPFAEVSKAFKNTRYFLQIDIDPAKLGKRHKTDIAVLADAQKTLAAILAQVSERESTPWWQANLANVKNWRAYLASLEDKQEGPLQAYQVLRAVNKIAEPDAIYSIDVGDINLNANRHLKLTPSNRHITSNLFATMGVGIPGAIAAKLNYPERQVFNLAGDGGASMTMQDLATQVQYHLPVINVVFTNCQYGFIKDEQEDTNQNDFIGVEFNDIDFSKIADGVHMQAFRVNKIEQLPDVFEQAKAIAQHEPVLIDAVITGDRPLPAEKLRLDSATSSAADIEAFKQRYEAQDLQPLSTYLKQFGLDDLQHQIGQGGF train_WT_idx001592 train +pyruvate O=C([O-])C(=O)[O-] SDPDPLQDFCVADLDGKAVSVNGHTCKPMSEAGDDFLFSSKLTKAGNTSTPNGSAVTELDVAEWPGTNTLGVSMNRVDFAPGGTNPPHIHPRATEIGMVMKGELLVGILGSLDSGNKLYSRVVRAGETFVIPRGLMHFQFNVGKTEAYMVVSFNSQNPGIVFVPLTLFGSDPPIPTPVLTKALRVEAGVVELLKSKFAGGS train_WT_idx001593 train +pyruvate CC(=O)C(=O)[O-] MAQMTMVQAITDALRIELKNDPNVLIFGEDVGVNGGVFRATEGLQAEFGEDRVFDTPLAESGIGGLAIGLALQGFRPVPEIQFFGFVYEVMDSICGQMARIRYRTGGRYHMPITIRSPFGGGVHTPELHSDSLEGLVAQQPGLKVVIPSTPYDAKGLLISAIRDNDPVIFLEHLKLYRSFRQEVPEGEYTIPIGKADIKREGKDITIIAYGAMVHESLKAAAELEKEGISAEVVDLRTVQPLDIETIIGSVEKTGRAIVVQEAQRQAGIAANVVAEINERAILSLEAPVLRVAAPDTVYPFAQAESVWLPNFKDVIETAKKVMNF train_WT_idx001594 train +pyruvate CC(=O)C(=O)[O-] MSTEIKTQVVVLGAGPAGYSAAFRCADLGLETVIVERYNTLGGVCLNVGCIPSKALLHVAKVIEEAKALAEHGIVFGEPKTDIDKIRTWKEKVINQLTGGLAGMAKGRKVKVVNGLGKFTGANTLEVEGENGKTVINFDNAIIAAGSRPIQLPFIPHEDPRIWDSTDALELKEVPERLLVMGGGIIGLEMGTVYHALGSQIDVVEMFDQVIPAADKDIVKVFTKRISKKFNLMLETKVTAVEAKEDGIYVTMEGKKAPAEPQRYDAVLVAIGRVPNGKNLDAGKAGVEVDDRGFIRVDKQLRTNVPHIFAIGDIVGQPMLAHKGVHEGHVAAEVIAGKKHYFDPKVIPSIAYTEPEVAWVGLTEKEAKEKGISYETATFPWAASGRAIASDCADGMTKLIFDKESHRVIGGAIVGTNGGELLGEIGLAIEMGCDAEDIALTIHAHPTLHESVGLAAEVFEGSITDLPNPKAKKK train_WT_idx001596 train +pyruvate CC(=O)C(=O)[O-] MAIEIKVPDIGADEVEITEILVKVGDKVEAEQSLITVEGDKASMEVPSPQAGIVKEIKVSVGDKTQTGALIMIFDSADGAADAAPAQAEEKKEAAPAAAPAAAAAKDVNVPDIGSDEVEVTEILVKVGDKVEAEQSLITVEGDKASMEVPAPFAGTVKEIKVNVGDKVSTGSLIMVFEVAGEAGAAAPAAKQEAAPAAAPAPAAGVKEVNVPDIGGDEVEVTEVMVKVGDKVAAEQSLITVEGDKASMEVPAPFAGVVKELKVNVGDKVKTGSLIMIFEVEGAAPAAAPAKQEAAAPAPAAKAEAPAAAPAAKAEGKSEFAENDAYVHATPLIRRLAREFGVNLAKVKGTGRKGRILREDVQAYVKEAIKRAEAAPAATGGGIPGMLPWPKVDFSKFGEIEEVELGRIQKISGANLSRNWVMIPHVTHFDKTDITELEAFRKQQNEEAAKRKLDVKITPVVFIMKAVAAALEQMPRFNSSLSEDGQRLTLKKYINIGVAVDTPNGLVVPVFKDVNKKGIIELSRELMTISKKARDGKLTAGEMQGGCFTISSIGGLGTTHFAPIVNAPEVAILGVSKSAMEPVWNGKEFVPRLMLPISLSFDHRVIDGADGARFITIINNTLSDIRRLVM train_WT_idx001598 train +nadh N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAVVAAAAGWLLRLRAAGAEGHWRRLPGAGLARGFLHPAATVEDAAQRRQVAHFTFQPDPEPREYGQTQKMNLFQSVTSALDNSLAKDPTAVIFGEDVAFGGVFRCTVGLRDKYGKDRVFNTPLCEQGIVGFGIGIAVTGATAIAEIQFADYIFPAFDQIVNEAAKYRYRSGDLFNCGSLTIRSPWGCVGHGALYHSQSPEAFFAHCPGIKVVIPRSPFQAKGLLLSCIEDKNPCIFFEPKILYRAAAEEVPIEPYNIPLSQAEVIQEGSDVTLVAWGTQVHVIREVASMAKEKLGVSCEVIDLRTIIPWDVDTICKSVIKTGRLLISHEAPLTGGFASEISSTVQEECFLNLEAPISRVCGYDTPFPHIFEPFYIPDKWKCYDALRKMINY train_WT_idx001599 train +pyruvate CC(C)CC(=O)C(=O)O MAAVAARAGGLLRLGAAGAERRRRGLRCAALVQGFLQPAVDDASQKRRVAHFTFQPDPESLQYGQTQKMNLFQSITSALDNSLAKDPTAVIFGEDVAFGGVFRCTVGLRDKYGKDRVFNTPLCEQGIVGFGIGIAVTGATAIAEIQFADYIFPAFDQIVNEAAKYRYRSGDLFNCGSLTIRAPWGCVGHGALYHSQSPEAFFAHCPGIKVVIPRSPFQAKGLLLSCIEDKNPCIFFEPKILYRAAVEQVPVEPYKIPLSQAEVIQEGSDVTLVAWGTQVHVIREVASMAQEKLGVSCEVIDLRTIVPWDVDTVCKSVIKTGRLLISHEAPLTGGFASEISSTVQEECFLNLEAPISRVCGYDTPFPHIFEPFYIPDKWKCYDALRKMINY train_WT_idx001600 train +gossylic nitrile 1,1'-diacetate CC(C)CC(=O)C(=O)O SAAKIWRPSRGLRQAALLLLGRPGARGLARFHPSRQQQQQFPSLDDKPQFPGASAEFVDKLEFIQPNVISGIPIYRVMDRQGQIINPSEDPHLPQEEVLKLYRSMTLLNTMDRILYESQRQGRISFYMTNYGEEGTHVGSAAALERTDLVFGQYREAGVLMYRDYPLELFMAQCYGNVSDPGKGRQMPVHYGCKERHFVTISSPLATQIPQAVGAAYAAKRANANQIVICYFGEGAASEGDAHAGFNFAATLECPIIFFCRNNGYAISTPTSEQYRGDGIAARGPGYGIMSIRVDGNDVFAVYNATKEARRRAVAENQPFLIEAMTYRIGHHSTSDDSSAYRSVDEVNYWDKQDHPISRLRQYLLNQGWWDEEQEKAWRKQSRKKVMEAFEQAERKLKPNPSLLFSDVYQEMPAQLRRQQESLARHLQTYGEHYPLDHFDK train_WT_idx001601 train +gossylic nitrile 1,1'-diacetate O=C1C=CC(=O)C=C1 MIPGSFDYHRPKSIADAVALLTKLGEDARPLAGGHSLIPIMKTRLATPEHLVDLRDIGDLVGIREEGTDVVIGAMTTQHALIGSDFLAAKLPIIRETSLLIADPQIRYMGTIGGNAANGDPGNDMPALMQCLGAAYELTGPEGARIVAARDYYQGAYFTAIEPGELLTAIRIPVPPTGHGYAYEKLKRKIGDYATAAAAVVLTMSGGKCVTASIGLTNVANTPLWAEEAGKVLVGTALDKPALDKAVALAEAITAPASDGRGPAEYRTKMAGVMLRRAVERAKARAKN train_WT_idx001602 train +l-lactate O=C1C=CC(=O)C=C1 MAKAHIELTINGHPVEALVEPRTLLIHFIREQQNLTGAHIGCDTSHCGACTVDLDGMSVKSCTMFAVQANGASITTIEGMAAPDGTLSALQEGFRMMHGLQCGYCTPGMIMRSHRLLQENPSPTEAEIRFGIGGNLCRCTGYQNIVKAIQYAAAKINGVPFEEAAE train_WT_idx001603 train +l-lactate O=C1C=CC(=O)C=C1 MNIQTTVEPTSAERAEKLQGMGCKRKRVEDIRFTQGKGNYVDDVKLPGMLFGDFVRSSHAHARIKSIDTSKAKALPGVFAVLTAADLKPLNLHYMPTLAGDVQAVLADEKVLFQNQEVAFVVAKDRYVAADAIELVEVDYEPLPVLVDPFKAMEPDAPLLREDIKDKMTGAHGARKHHNHIFRWEIGDKEGTDATFAKAEVVSKDMFTYHRVHPSPLETCQCVASMDKIKGELTLWGTFQAPHVIRTVVSLISGLPEHKIHVIAPDIGGGFGNKVGAYSGYVCAVVASIVLGVPVKWVEDRMENLSTTSFARDYHMTTELAATKDGKILAMRCHVLADHGAFDACADPSKWPAGFMNICTGSYDMPVAHLAVDGVYTNKASGGVAYRCSFRVTEAVYAIERAIETLAQRLEMDSADLRIKNFIQPEQFPYMAPLGWEYDSGNYPLAMKKAMDTVGYHQLRAEQKAKQEAFKRGETREIMGIGISFFTEIVGAGPSKNCDILGVSMFDSAEIRIHPTGSVIARMGTKSQGQGHETTYAQIIATELGIPADDIMIEEGNTDTAPYGLGTYGSRSTPTAGAATAVAARKIKAKAQMIAAHMLEVHEGDLEWDVDRFRVKGLPEKFKTMKELAWASYNSPPPNLEPGLEAVNYYDPPNMTYPFGAYFCIMDIDVDTGVAKTRRFYALDDCGTRINPMIIEGQVHGGLTEAFAVAMGQEIRYDEQGNVLGASFMDFFLPTAVETPKWETDYTVTPSPHHPIGAKGVGESPHVGGVPCFSNAVNDAYAFLNAGHIQMPHDAWRLWKVGEQLGLHV train_WT_idx001604 train +l-lactate CCCC=O MSTAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICHTDDHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQNLSINPMLLLTGRTWKGAVYGGFKSKEGIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTVLTF train_WT_idx001605 train +l-lactate CCCC=O MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAAGICRSDEHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRICKNPESNYCLKNDLGNPRGTLQDGTRRFTCSGKPIHHFVGVSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSINPMLLLTGRTWKGAIFGGFKSKESVPKLVADFMAKKFSLDALITNILPFEKINEGFDLLRSGKSIRTVLTF train_WT_idx001606 train +l-lactate CCCC=O MGTKGKVIKCKAAIAWEAGKPLCIEEVEVAPPKAHEVRIQIIATSLCHTDATVIDSKFEGLAFPVIVGHEAAGIVESIGPGVTNVKPGDKVIPLYAPLCRKCKFCLSPLTNLCGKISNLKSPASDQQLMEDKTSRFTCKGKPVYHFFGTSTFSQYTVVSDINLAKIDDDANLERVCLLGCGFSTGYGAAINNAKVTPGSTCAVFGLGGVGLSAVMGCKAAGASRIIGIDINSEKFVKAKALGATDCLNPRDLHKPIQEVIIELTKGGVDFALDCAGGSETMKAALDCTTAGWGSCTFIGVAAGSKGLTIFPEELIIGRTINGTFFGGWKSVDSIPKLVTDYKNKKFNLDALVTHTLPFDKISEAFDLMNQGKSVRTILIF train_WT_idx001607 train +l-lactate N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MLPKLVITHRVHDEILQLLAPHCELMTNQTDSTLTREEILRRCRDAQAMMAFMPDRVDADFLQACPELRVVGCALKGFDNFDVDACTARGVWLTFVPDLLTVPTAELAIGLAVGLGRHLRAADAFVRSGEFQGWQPQFYGTGLDNATVGILGMGAIGLAMADRLQGWGATLQYHEAKALDTQTEQRLGLRQVACSELFASSDFILLALPLNADTQHLVNAELLALVRPGALLVNPCRGSVVDEAAVLAALERGQLGGYAADVFEMEDWARADRPRLIDPALLAHPNTLFTPHIGSAVRAVRLEIERCAAQNIIQVLAGARPINAANRLPKAEPAAC train_WT_idx001608 train +l-lactate O=P(=O)[O-] MLPKLVITHRVHDEILQLLAPHCELMTNQTDSTLTREEILRRCRDAQAMMAFMPDRVDADFLQACPELRVVGCALKGFDNFDVDACTARGVWLTFVPDLLTVPTAELAIGLAVGLGRHLRAADAFVRSGEFQGWQPQFYGTGLDNATVGILGMGAIGLAMADRLQGWGATLQYHEAKALDTQTEQRLGLRQVACSELFASSDFILLALPLNADTQHLVNAELLALVRPGALLVNPCRGSVVDEAAVLAALERGQLGGYAADVFEMEDWARADRPRLIDPALLAHPNTLFTPHIGSAVRAVRLEIERCAAQNIIQVLAGARPINAANRLPKAEPAAC train_WT_idx001609 train +l-lactate N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MCRFLISTPFSRRRGERKAEAGRMARSVSYVSAAKLLAMARSNPRVAIIDVRDEERSYQAHIGGSHHFSSRSFAARLPELARATGDKDTVVFHCALSKVRGPSCAKMFSDYLSETKEESGTKNIMVLERGFNGWELSGQPVCRCTDAPCKGTCSPEEPEL train_WT_idx001610 train +nadh N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MKLYIYDHCPYCLKARMIFGLKNIPVELHVLLNDDAETPTRMVGQKQVPILQKDDSRYMPESMDIVHYVDKLDGKPLLTGKRSPAIEEWLRKVNGYANKLLLPRFAKSAFDEFSTPAARKYFVDKKEASAGNFADLLAHSDGLIKNISDDLRALDKLIVKPNAVNGELSEDDIQLFPLLRNLTLVAGINWPSRVADYRDNMAKQTQINLLSSMAI train_WT_idx001611 train +nadh N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MARGVSYVSAAQLVPMLRDPRIAVVDVRDEERIYDAHIAGSHHYASDSFGERLPELAQATKGKETLVFHCALSKVRGPSCAQMYLDYLSEADEDSDVKNIMVLERGFNGWELSGRPVCRCKDAPCKGVCS train_WT_idx001612 train +nadh CC(C)[C@@H](N=C(O)[C@H](CS)N=C(O)CCC[C@H](N)C(=O)O)C(=O)O MGSVPVPVANVPRIDVSPLFGDDKEKKLEVARAIDAASRDTGFFYAVNHGVDLPWLSRETNKFHMSITDEEKWQLAIRAYNKEHESQIRAGYYLPIPGKKAVESFCYLNPSFSPDHPRIKEPTPMHEVNVWPDEAKHPGFRAFAEKYYWDVFGLSSAVLRGYALALGRDEDFFTRHSRRDTTLSSVVLIRYPYLDPYPEPAIKTADDGTKLSFEWHEDVSLITVLYQSDVQNLQVKTPQGWQDIQADDTGFLINCGSYMAHITDDYYPAPIHRVKWVNEERQSLPFFVNLGWEDTIQPWDPATAKDGAKDAAKDKPAISYGEYLQGGLRGLINKNGQT train_WT_idx001613 train +nadh N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MLTKDLSITFCGVKFPNPFCLSSSPVGNCYEMCAKAYDTGWGGVVFKTIGFFIANEVSPRFDHLVKEDTGFIGFKNMEQIAEHPLEENLAALRRLKEDYPDKVLIASIMGENEQQWEELARLVQEAGADMIECNFSCPQMTSHAMGSDVGQSPELVEKYCRAVKRGSTLPMLAKMTPNIGDMCEVALAAKRGGADGIAAINTVKSITNIDLNQKIGMPIVNGKSSISGYSGKAVKPIALRFIQQMRTHPELRDFPISGIGGIETWEDAAEFLLLGAATLQVTTGIMQYGYRIVEDMASGLSHYLADQGFDSLQEMVGLANNNIVPAEDLDRSYIVYPRINLDKCVGCGRCYISCYDGGHQAMEWSEKTRTPHCNTEKCVGCLLCGHVCPVGCIELGEVKFKKGEKEHPVTL train_WT_idx001614 train +nadh N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MPQQNYLDELTPAFTSLLAIKEASRCLLCHDAPCSQACPAQTDPGKFIRSIYFRNFKGAAETIRENNALGAVCARVCPTEKLCQSGCTRAGVDAPIDIGRLQRFVTDFEQQTGMEIYQPGTKTLGKVAIIGAGPAGLQASVTLTNQGYDVTIYEKEAHPGGWLRNGIPQFRLPQSVLDAEIARIEKMGVTIKCNNEVGNTLTLEQLKAENRAVLVTVGLSSGSGLPLFEHSDVEIAVDFLQRARQAQGDISIPQSALIIGGGDVAMDVASTLKVLGCQAVTCVAREELDEFPASEKEFTSARELGVSIIDGFTPVAVEGNKVTFKHVRLSGELTMAADKIILAVGQHARLDAFAELEPQRNTIKTQNYQTRDPQVFAAGDIVEGDKTVVYAVKTGKEAAEAIHHYLEGACSC train_WT_idx001615 train +nad+ Cc1cnc(O)nc1O MLTKDLSITFCGVKFPNPFCLSSSPVGNCYEMCAKAYDTGWGGVVFKTIGFFIANEVSPRFDHLVKEDTGFIGFKNMEQIAEHPLEENLAALRRLKEDYPDKVLIASIMGENEQQWEELARLVQEAGADMIECNFSCPQMTSHAMGSDVGQSPELVEKYCRAVKRGSTLPMLAKMTPNIGDMCEVALAAKRGGADGIAAINTVKSITNIDLNQKIGMPIVNGKSSISGYSGKAVKPIALRFIQQMRTHPELRDFPISGIGGIETWEDAAEFLLLGAATLQVTTGIMQYGYRIVEDMASGLSHYLADQGFDSLQEMVGLANNNIVPAEDLDRSYIVYPRINLDKCVGCGRCYISCYDGGHQAMEWSEKTRTPHCNTEKCVGCLLCGHVCPVGCIELGEVKFKKGEKEHPVTL train_WT_idx001616 train +nad+ C/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MWVCSTLWRVRTPARQWRGLLPASGCHGPAASSYSASAEPARVRALVYGHHGDPAKVVELKNLELAAVRGSDVRVKMLAAPINPSDINMIQGNYGFLPELPAVGGNEGVAQVVAVGSNVTGLKPGDWVIPANAGLGTWRTEAVFSEEALIQVPSDIPLQSAATLGVNPCTAYRMLMDFEQLQPGDSVIQNASNSGVGQAVIQIAAALGLRTINVVRDRPDIQKLSDRLKSLGAEHVITEEELRRPEMKNFFKDMPQPRLALNCVGGKSSTELLRQLARGGTMVTYGGMAKQPVVASVSLLIFKDLKLRGFWLSQWKKDHSPDQFKELILTLCDLIRRGQLTAPACSQVPLQDYQSALEASMKPFISSKQILTM train_WT_idx001618 train +nad+ CCCCC/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MWVCSTLWRVRTPARQWRGLLPASGCHGPAASSYSASAEPARVRALVYGHHGDPAKVVELKNLELAAVRGSDVRVKMLAAPINPSDINMIQGNYGFLPELPAVGGNEGVAQVVAVGSNVTGLKPGDWVIPANAGLGTWRTEAVFSEEALIQVPSDIPLQSAATLGVNPCTAYRMLMDFEQLQPGDSVIQNASNSGVGQAVIQIAAALGLRTINVVRDRPDIQKLSDRLKSLGAEHVITEEELRRPEMKNFFKDMPQPRLALNCVGGKSSTELLRQLARGGTMVTYGGMAKQPVVASVSLLIFKDLKLRGFWLSQWKKDHSPDQFKELILTLCDLIRRGQLTAPACSQVPLQDYQSALEASMKPFISSKQILTM train_WT_idx001619 train +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MWVCSTLWRVRTPARQWRGLLPASGCHGPAASSYSASAEPARVRALVYGHHGDPAKVVELKNLELAAVRGSDVRVKMLAAPINPSDINMIQGNYGFLPELPAVGGNEGVAQVVAVGSNVTGLKPGDWVIPANAGLGTWRTEAVFSEEALIQVPSDIPLQSAATLGVNPCTAYRMLMDFEQLQPGDSVIQNASNSGVGQAVIQIAAALGLRTINVVRDRPDIQKLSDRLKSLGAEHVITEEELRRPEMKNFFKDMPQPRLALNCVGGKSSTELLRQLARGGTMVTYGGMAKQPVVASVSLLIFKDLKLRGFWLSQWKKDHSPDQFKELILTLCDLIRRGQLTAPACSQVPLQDYQSALEASMKPFISSKQILTM train_WT_idx001620 train +3-acetylpyridine-adenine dinucleotide O=C(O)C(=O)CC1(C(=O)O)C=CC(O)C=C1 MVAELTALRDQIDEVDKALLNLLAKRLELVAEVGEVKSRFGLPIYVPEREASMLASRRAEAEALGVPPDLIEDVLRRVMRESYSSENDKGFKTLCPSLRPVVIVGGGGQMGRLFEKMLTLSGYQVRILEQHDWDRAADIVADAGMVIVSVPIHVTEQVIGKLPPLPKDCILVDLASVKNGPLQAMLVAHDGPVLGLHPMFGPDSGSLAKQVVVWCDGRKPEAYQWFLEQIQVWGARLHRISAVEHDQNMAFIQALRHFATFAYGLHLAEENVQLEQLLALSSPIYRLELAMVGRLFAQDPQLYADIIMSSERNLALIKRYYKRFGEAIELLEQGDKQAFIDSFRKVEHWFGDYAQRFQSESRVLLRQANDNRQ train_WT_idx001622 train +3-acetylpyridine-adenine dinucleotide N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MVAELTALRDQIDEVDKALLNLLAKRLELVAEVGEVKSRFGLPIYVPEREASMLASRRAEAEALGVPPDLIEDVLRRVMRESYSSENDKGFKTLCPSLRPVVIVGGGGQMGRLFEKMLTLSGYQVRILEQHDWDRAADIVADAGMVIVSVPIHVTEQVIGKLPPLPKDCILVDLASVKNGPLQAMLVAHDGPVLGLHPMFGPDSGSLAKQVVVWCDGRKPEAYQWFLEQIQVWGARLHRISAVEHDQNMAFIQALRHFATFAYGLHLAEENVQLEQLLALSSPIYRLELAMVGRLFAQDPQLYADIIMSSERNLALIKRYYKRFGEAIELLEQGDKQAFIDSFRKVEHWFGDYAQRFQSESRVLLRQANDNRQ train_WT_idx001623 train +3-acetylpyridine-adenine dinucleotide O=C(O)[C@@H]1CC(O)=NC(O)=N1 MTENNRLSVKLPGLDLKNPIIPASGCFGFGEEYAKYYDLNKLGSIMVKATTLHPRFGNPTPRVAETASGMLNAIGLQNPGLEVIMAEKLPWLNENFPDLPIIANVAGSEEDDYVAVCAKIGDAPNVKVIELNISCPNVKHGGQAFGTDPDVAAALVKACKAVSKVPLYVKLSPNVTDIVPIAKAVEAAGADGLTMINTLMGVRFDLKTRKPVLANITGGLSGPAIKPVALKLIHQVAQVVDIPIIGMGGVESAQDVLEMYMAGASAVAVGTANFADPFVCPKIIEKLPEVMDQYGIDSLENLIQEVKNSKK train_WT_idx001624 train +3-acetylpyridine-adenine dinucleotide O=C(O)[C@@H]1CC(O)=NC(O)=N1 MPKLQEMMTIVSQREVASNIFEMVLKGELVEEMDLPGQFLHLAVPNASMLLRRPISISSWDKVAKTCTILYRIGDETSGTYEISKLQSGAKIDVMGPLGNGFPVDEVVSTDKILIVGGGIGVPPLYELAKQLEEKNCQMTILLGFASEKVKILEKEFAELKNVSLKIATDDGSYGTKGHVGMLMEEIDFEVDALYTCGAPAMLKAVAKKYEQLERLYISMESRMACGIGACYACVEHDKEDENHALKVCEDGPVFLGKQLLL train_WT_idx001625 train +pyruvate N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MTENNRLSVKLPGLDLKNPIIPASGCFGFGEEYAKYYDLNKLGSIMVKATTLHPRFGNPTPRVAETASGMLNAIGLQNPGLEVIMAEKLPWLNENFPDLPIIANVAGSEEDDYVAVCAKIGDAPNVKVIELNISCPNVKHGGQAFGTDPDVAAALVKACKAVSKVPLYVKLSPNVTDIVPIAKAVEAAGADGLTMINTLMGVRFDLKTRKPVLANITGGLSGPAIKPVALKLIHQVAQVVDIPIIGMGGVESAQDVLEMYMAGASAVAVGTANFADPFVCPKIIEKLPEVMDQYGIDSLENLIQEVKNSKK train_WT_idx001626 train +pyruvate OC1C=CC=CC1O MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEATKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAVEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY train_WT_idx001628 train +pyruvate O[C@@H]1C=CC=C[C@H]1O MALRWGIVSAGLISSDFTTMLRMLPRSEHQVVAVAARDLSRAKEFAKKHDIPKAYGSYEELAKDPDVEVAYIGTQHPQHKAAVLLCLTAGKAVLCEKPMGVNAAEVREMVAEARSRGLFFMEAIWTRFFPAVEALRSVLAQGTLGDLRVVRAEFGKNLTHVHRATDWAQAGGGLLDLGIYCLQFISMVFGGQKPEKISAVGRRHETGVDDTVTVILQYPGGVHGSFTCSISAQLSNTVSVSGTKGMAQLLDPCWSPTELVVKGEHKEFPLPPAPGKEFNFTNGMGMSYEAKHVRECLQKGLKESPVIPLVESELLADILEEVRKAIGITFPQDKH train_WT_idx001629 train +nadh O[C@@H]1C=CC=C[C@H]1O MALRWGIVSVGLISSDFTAVLQTLPRSEHQVVAVAARDLSRAKEFAQKHDIPKAYGSYEELAKDPNVEVAYVGTQHPQHKAAVMLCLAAGKAVLCEKPMGVNAAEVREMVTEARSRGLFLMEAIWTRFFPASEALRSVLAQGTLGDLRVARAEFGKNLTHVPRAVDWAQAGGALLDLGIYCVQFISMVFGGQKPEKISVMGRRHETGVDDTVTVLLQYPGEVHGSFTCSITAQLSNTASVSGTKGMAQLLNPCWCPTELVVKGEHKEFLLPPVPKNCNFDNGAGMSYEAKHVRECLRKGLKESPVIPLVESELLADILEEVRRAIGVTFPQDKH train_WT_idx001630 train +nadh N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MALRWGIVSVGLISSDFTAVLQTLPRSEHQVVAVAARDLSRAKEFAQKHDIPKAYGSYEELAKDPNVEVAYVGTQHPQHKAAVMLCLAAGKAVLCEKPMGVNAAEVREMVTEARSRGLFLMEAIWTRFFPASEALRSVLAQGTLGDLRVARAEFGKNLTHVPRAVDWAQAGGALLDLGIYCVQFISMVFGGQKPEKISVMGRRHETGVDDTVTVLLQYPGEVHGSFTCSITAQLSNTASVSGTKGMAQLLNPCWCPTELVVKGEHKEFLLPPVPKNCNFDNGAGMSYEAKHVRECLRKGLKESPVIPLVESELLADILEEVRRAIGVTFPQDKH train_WT_idx001631 train +nadh O=C(CO)CO MALRWGIVSVGLISSDFTAVLQTLPRSEHQVVAVAARDLSRAKEFAQKHDIPKAYGSYEELAKDPNVEVAYVGTQHPQHKAAVMLCLAAGKAVLCEKPMGVNAAEVREMVTEARSRGLFLMEAIWTRFFPASEALRSVLAQGTLGDLRVARAEFGKNLTHVPRAVDWAQAGGALLDLGIYCVQFISMVFGGQKPEKISVMGRRHETGVDDTVTVLLQYPGEVHGSFTCSITAQLSNTASVSGTKGMAQLLNPCWCPTELVVKGEHKEFLLPPVPKNCNFDNGAGMSYEAKHVRECLRKGLKESPVIPLVESELLADILEEVRRAIGVTFPQDKH train_WT_idx001632 train +nadh CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@@H]1O MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAHVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY train_WT_idx001633 train +nadh N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MNLSTANHHIPLNDGNSIPIIGLGTYSDPRPVPGKTFIAVKTAIDEGYRHIDGAYVYRNEHEVGEAIREKVAEGKVKREEIFYCGKLWSTDHDPEMVRPALERTLQTLKLDYIDLYIIEMPMAFKPGEEFYPKDENGRVIYHKSNLCATWEALEACKDAGLVKSLGVSNFNRRQLEVILNKPGLKYKPVTNQVECHPYFTQTKLLEVSASSMTSFIVAYSPLGTCRNPLWVNVSSPPLLKDELLTSLGKKYNKTQAQIVLRFDIQRGLVVIPKSTTPERIKENFQIFDFSLTKEEMKDIEALNKNVRFVEMLMWSDHPEYPFHDEY train_WT_idx001634 train +nadh C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 MNLSTANHHIPLNDGNSIPIIGLGTYSDPRPVPGKTFIAVKTAIDEGYRHIDGAYVYRNEHEVGEAIREKVAEGKVKREEIFYCGKLWSTDHDPEMVRPALERTLQTLKLDYIDLYIIEMPMAFKPGEEFYPKDENGRVIYHKSNLCATWEALEACKDAGLVKSLGVSNFNRRQLEVILNKPGLKYKPVTNQVECHPYFTQTKLLEVSASSMTSFIVAYSPLGTCRNPLWVNVSSPPLLKDELLTSLGKKYNKTQAQIVLRFDIQRGLVVIPKSTTPERIKENFQIFDFSLTKEEMKDIEALNKNVRFVEMLMWSDHPEYPFHDEY train_WT_idx001635 train +nadh CCCCCCCCC/C=C\C(=O)SCCN=C(O)CCN=C(O)[C@@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MLNLENKTYVIMGIANKRSIAFGVAKVLDQLGAKLVFTYRKERSRKELEKLLEQLNQPEAHLYQIDVQSDEEVINGFEQIGKDVGNIDGVYHSIAFANMEDLRGRFSETSREGFLLAQDISSYSLTIVAHEAKKLMPEGGSIVATTYLGGEFAVQNYNVMGVAKASLEANVKYLALDLGPDNIRVNAISASPIRTLSAKGVGGFNTILKEIEERAPLKRNVDQVEVGKTAAYLLSDLSSGVTGENIHVDSGFHAIK train_WT_idx001637 train +nadh CCCCCC(=O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O MIIQRVVLNSRPGKNGNPVAENFRVEEFSLPDALNEGQVQVRTLYLSVDPYMRCKMNEDTGTDYLAPWQLAQVADGGGIGVVEESKHQKLTKGDFVTSFYWPWQTKAILDGNGLEKVDPQLVDGHLSYFLGAIGMPGLTSLIGVQEKGHISAGSNQTMVVSGAAGACGSLAGQIGHLLGCSRVVGICGTQEKCLFLTSELGFDAAVNYKTGNVAEQLREACPGGVDVYFDNVGGDISNAVISQMNENSHIILCGQISQYSNDVPYPPPLPPAVEAIRKERNITRERFTVLNYKDKFEPGILQLSQWFKEGKLKVKETMAKGLENMGVAFQSMMTGGNVGKQIVCISEDSSL train_WT_idx001638 train +nadh N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MIIQRVVLNSRPGKNGNPVAENFRVEEFSLPDALNEGQVQVRTLYLSVDPYMRCKMNEDTGTDYLAPWQLAQVADGGGIGVVEESKHQKLTKGDFVTSFYWPWQTKAILDGNGLEKVDPQLVDGHLSYFLGAIGMPGLTSLIGVQEKGHISAGSNQTMVVSGAAGACGSLAGQIGHLLGCSRVVGICGTQEKCLFLTSELGFDAAVNYKTGNVAEQLREACPGGVDVYFDNVGGDISNAVISQMNENSHIILCGQISQYSNDVPYPPPLPPAVEAIRKERNITRERFTVLNYKDKFEPGILQLSQWFKEGKLKVKETMAKGLENMGVAFQSMMTGGNVGKQIVCISEDSSL train_WT_idx001639 train +nadh N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MTSNERILQPFTLPNGTELKNRLLMAPMTTCTGYFDGTVTSELVEYYRARAGSIGTIIVECCFIDDYGLAFPGAIGIDNDEKIAGLAKIAEAIKAQGSKAILQIYHGGRMVDPQLIGGRQPVAPSAIAAPREGAAMPRALSGEEVEGMIAKFGDGVRRAILAGFDGVEIHGANTYLIQQFYSPNSNQRDDEWGGSRDNRARFPLAVLDITHKMARQYADDAFIIGYRFSPEEMEVPGIRFDDTMYLLEKLAARGVDYLHFSVGATLRPSIVDTSDPTPLIEKYCAMRSETLAQVPVMGVGGVVNVADAELGLDHGYDLIAVGRACIAYPDWAARIAAGEELELFIDSTQREALHIPEPLWRFSLVEAMIRDMSMGDAKFKPGMFVETVQDDANELVINVSLENDHIADIELAASPVQTVEFTTSFEEIRERILTANTPHVDAISGATSQSEAVKKAVAKAMLKSSKALAAEEGGNDAAPKSYDVVVVGSGGAGLAAAIQAHDEGASVLIVEKMPTIGGNTIKASAGMNAAETRFQRVKGIQDSKELFYQETLKGGHNKNNPQLLRRFVENAPQAIEWLADRGIMLNDITTTGGMSIDRTHRPRDGSAVGGYLISGLVRNITKRGIDVLLDTSVEEILMSGDEVSGVRLVNDEKEVIEVQTKSIVVATGGFSANSAMVVKYRPDLDGFVTTNHKGATGSGIALLERIGAGTVDMGEIQIHPTVEQQTSYLISESIRGGGAILVNQQGNRFFNEMETRDKVSAAIIALPEHYAYIVFDEHVRAKNKAADEYIAKGFVTSASSPRELAEKLGMDYHAFLATLECYNGAVEKQHDEQFGRTTALRAPINEGPFHAIRIAPGVHHTMGGVTINTDGEVLNVDQQPIRGAYAAGEVVGGIHGGNRIGGNAVADIIIFGTLAGHQAAKRARG train_WT_idx001640 train +nadh CCCCCC(O)/C=C/C=O MTATNKQVILKDYVSGFPTESDFDFTTTTVELRVPEGTNSVLVKNLYLSCDPYMRIRMGKPDPSTAALAQAYTPGQPIQGYGVSRIIESGHPDYKKGDLLWGIVAWEEYSVITPMTHAHFKIQHTDVPLSYYTGLLGMPGMTAYAGFYEVCSPKEGETVYVSAASGAVGQLVGQLAKMMGCYVVGSAGSKEKVDLLKTKFGFDDAFNYKEESDLTAALKRCFPNGIDIYFENVGGKMLDAVLVNMNMHGRIAVCGMISQYNLENQEGVHNLSNIIYKRIRIQGFVVSDFYDKYSKFLEFVLPHIREGKITYVEDVADGLEKAPEALVGLFHGKNVGKQVVVVARE train_WT_idx001641 train +nadh N[C@@H](CC1(C(=O)O)C=CC(O)C=C1)C(=O)[O-] MAETLITKPPLSLSFTSLSSMLPSLSLSTANRHLSVTDTIPLPNSNSNATPPLRIAIIGFGNYGQFLAETLISQGHILFAHSRSDHSSAARRLGVSYFTDLHDLCERHPDVVLLCTSILSIENILKTLPFQRLRRNTLFVDVLSVKEFAKTLLLQYLPEDFDILCTHPMFGPQSVSSNHGWRGLRFVYDKVRIGEERLRVSRCESFLEIFVREGCEMVEMSVTDHDKFAAESQFITHTLGRLLGMLKLISTPINTKGYEALLDLAENICGDSFDLYYGLFVYNNNSLEVLERIDLAFEALRKELFSRLHGVVRKQSFEGEAKKVHVFPNCGENDASLDMMRSEDVVVKYEYNSQVSGSVNDGSRLKIGIVGFGNFGQFLGKTMVKQGHTVLAYSRSDYTDEAAKLGVSYFSDLDDLFEEHPEVIILCTSILSTEKVLESLPFQRLKRSTLFVDVLSVKEFPRNLFLQTLPQDFDILCTHPMFGPESGKNGWNNLAFVFDKVRIGMDDRRKSRCNSFLDIFAREGCRMVEMSCAEHDWHAAGSQFITHTVGRLLEKLSLESTPIDTKGYETLLKLVENTAGDSFDLYYGLFLYNPNAMEQLERFHVAFESLKTQLFGRLHSQHSHELAKSSSPKTTKLLTS train_WT_idx001643 train +nadh N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAETLITKPPLSLSFTSLSSMLPSLSLSTANRHLSVTDTIPLPNSNSNATPPLRIAIIGFGNYGQFLAETLISQGHILFAHSRSDHSSAARRLGVSYFTDLHDLCERHPDVVLLCTSILSIENILKTLPFQRLRRNTLFVDVLSVKEFAKTLLLQYLPEDFDILCTHPMFGPQSVSSNHGWRGLRFVYDKVRIGEERLRVSRCESFLEIFVREGCEMVEMSVTDHDKFAAESQFITHTLGRLLGMLKLISTPINTKGYEALLDLAENICGDSFDLYYGLFVYNNNSLEVLERIDLAFEALRKELFSRLHGVVRKQSFEGEAKKVHVFPNCGENDASLDMMRSEDVVVKYEYNSQVSGSVNDGSRLKIGIVGFGNFGQFLGKTMVKQGHTVLAYSRSDYTDEAAKLGVSYFSDLDDLFEEHPEVIILCTSILSTEKVLESLPFQRLKRSTLFVDVLSVKEFPRNLFLQTLPQDFDILCTHPMFGPESGKNGWNNLAFVFDKVRIGMDDRRKSRCNSFLDIFAREGCRMVEMSCAEHDWHAAGSQFITHTVGRLLEKLSLESTPIDTKGYETLLKLVENTAGDSFDLYYGLFLYNPNAMEQLERFHVAFESLKTQLFGRLHSQHSHELAKSSSPKTTKLLTS train_WT_idx001644 train +nadh N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MNKISQRLLFLFLHFYTIVCFIQNNTQKTFHNVLHNEQIRGKEKAFYRKEKRENIFIGNKMKHLNNMNNTHNNNHYMEKEEQDASNIYKIKEENKNEDICFIAGIGDTNGYGWGIAKELSKRNVKIIFGIWPPVYNIFMKNYKNGKFDNDMIIDKDKKMNILDMLPFDASFDTANDIDEETKNNKRYNMLQNYTIEDVANLIHQKYGKINMLVHSLANAKEVQKDLLNTSRKGYLDALSKSSYSLISLCKYFVNIMKPQSSIISLTYHASQKVVPGYGGGMSSAKAALESDTRVLAYHLGRNYNIRINTISAGPLKSRAATAINKLNNTYENNTNQNKNRNSHDVHNIMNNSGEKEEKKNSASQNYTFIDYAIEYSEKYAPLRQKLLSTDIGSVASFLLSRESRAITGQTIYVDNGLNIMFLPDDIYRNENE train_WT_idx001647 train +nadh C/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MGFLSGKRILVTGVASKLSIAYGIAQAMHREGAELAFTYQNDKLKGRVEEFAAQLGSDIVLQCDVAEDASIDTMFAELGKVWPKFDGFVHSIGFAPGDQLDGDYVNAVTREGFKIAHDISSYSFVAMAKACRSMLNPGSALLTLSYLGAERAIPNYNVMGLAKASLEANVRYMANAMGPEGVRVNAISAGPIRTLAASGIKDFRKMLAHCEAVTPIRRTVTIEDVGNSAAFLCSDLSAGISGEVVHVDGGFSIAAMNELELK train_WT_idx001648 train +pyruvate C=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MRIYVCVKQVPDTSGKVAVNPDGTLNRASMAAIINPDDMSAIEQALKLKDETGCQVTALTMGPPPAEGMLREIIAMGADDGVLISAREFGGSDTFATSQIISAAIHKLGLSNEDMIFCGRQAIDGDTAQVGPQIAEKLSIPQVTYGAGIKKSGDLVLVKRMLEDGYMMIEVETPCLITCIQDKAVKPRYMTLNGIMECYSKPLLVLDYEALKDEPLIELDTIGLKGSPTNIFKSFTPPQKGVGVMLQGTDKEKVEDLVDKLMQKHVI train_WT_idx001649 train +pyruvate C=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MAFNSADINSFRDIWVFCEQREGKLINTDFELISEGRKLADERGSKLVGILLGHEVEEIAKELGGYGADKVIVCDHPELKFYTTDAYAKVLCDVVMEEKPEVILIGATNIGRDLGPRCAARLHTGLTADCTHLDIDMNKYVDFLSTSSTLDISSMTFPMEDTNLKMTRPAFGGHLMATIICPRFRPCMSTVRPGVMKKAEFSQEMAQACQVVTRHVNLSDEDLKTKVINIVKETKKIVDLIGAEIIVSVGRGISKDVQGGIALAEKLADAFGNGVVGGSRAVIDSGWLPADHQVGQTGKTVHPKVYVALGISGAIQHKAGMQDSELIIAVNKDETAPIFDCADYGITGDLFKIVPMMIDAIKEGKNA train_WT_idx001650 train +2-oxoglutarate C=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MFLLKIKKERMKRMDFSLTREQEMLKKLARQFAEIELEPVAEEIDREHVFPAENFKKMAEIGLTGIGIPKEFGGSGGGTLEKVIAVSEFGKKCMASASILSIHLIAPQAIYKYGTKEQKETYLPRLTKGGELGAFALTEPNAGSDAGAVKTTAILDSQTNEYVLNGTKCFISGGGRAGVLVIFALTEPKKGLKGMSAIIVEKGTPGFSIGKVESKMGIAGSETAELIFEDCRVPAANLLGKEGKGFKIAMEALDGARIGVGAQAIGIAEGAIDLSVKYVHERIQFGKPIANLQGIQWYIADMATKTAAARALVEFAAYLEDAGKPFTKESAMCKLNASENARFVTNLALQIHGGYGYMKDYPLERMYRDAKITEIYEGTSEIHKVVIAREVMKR train_WT_idx001651 train +2-oxoadipate CCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MRIYVCVKQVPDTSGKVAVNPDGTLNRASMAAIINPDDMSAIEQALKLKDETGCQVTALTMGPPPAEGMLREIIAMGADDGVLISAREFGGSDTFATSQIISAAIHKLGLSNEDMIFCGRQAIDGDTAQVGPQIAEKLSIPQVTYGAGIKKSGDLVLVKRMLEDGYMMIEVETPCLITCIQDKAVKPRYMTLNGIMECYSKPLLVLDYEALKDEPLIELDTIGLKGSPTNIFKSFTPPQKGVGVMLQGTDKEKVEDLVDKLMQKHVI train_WT_idx001652 train +pyruvate CCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MAFNSADINSFRDIWVFCEQREGKLINTDFELISEGRKLADERGSKLVGILLGHEVEEIAKELGGYGADKVIVCDHPELKFYTTDAYAKVLCDVVMEEKPEVILIGATNIGRDLGPRCAARLHTGLTADCTHLDIDMNKYVDFLSTSSTLDISSMTFPMEDTNLKMTRPAFGGHLMATIICPRFRPCMSTVRPGVMKKAEFSQEMAQACQVVTRHVNLSDEDLKTKVINIVKETKKIVDLIGAEIIVSVGRGISKDVQGGIALAEKLADAFGNGVVGGSRAVIDSGWLPADHQVGQTGKTVHPKVYVALGISGAIQHKAGMQDSELIIAVNKDETAPIFDCADYGITGDLFKIVPMMIDAIKEGKNA train_WT_idx001653 train +pyruvate CCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MFLLKIKKERMKRMDFSLTREQEMLKKLARQFAEIELEPVAEEIDREHVFPAENFKKMAEIGLTGIGIPKEFGGSGGGTLEKVIAVSEFGKKCMASASILSIHLIAPQAIYKYGTKEQKETYLPRLTKGGELGAFALTEPNAGSDAGAVKTTAILDSQTNEYVLNGTKCFISGGGRAGVLVIFALTEPKKGLKGMSAIIVEKGTPGFSIGKVESKMGIAGSETAELIFEDCRVPAANLLGKEGKGFKIAMEALDGARIGVGAQAIGIAEGAIDLSVKYVHERIQFGKPIANLQGIQWYIADMATKTAAARALVEFAAYLEDAGKPFTKESAMCKLNASENARFVTNLALQIHGGYGYMKDYPLERMYRDAKITEIYEGTSEIHKVVIAREVMKR train_WT_idx001654 train +co2+ [Fe+3].c1cc[cH-]c1.c1cc[cH-]c1 MAFNSADINSFRDIWVFCEQREGKLINTDFELISEGRKLADERGSKLVGILLGHEVEEIAKELGGYGADKVIVCDHPELKFYTTDAYAKVLCDVVMEEKPEVILIGATNIGRDLGPRCAARLHTGLTADCTHLDIDMNKYVDFLSTSSTLDISSMTFPMEDTNLKMTRPAFGGHLMATIICPRFRPCMSTVRPGVMKKAEFSQEMAQACQVVTRHVNLSDEDLKTKVINIVKETKKIVDLIGAEIIVSVGRGISKDVQGGIALAEKLADAFGNGVVGGSRAVIDSGWLPADHQVGQTGKTVHPKVYVALGISGAIQHKAGMQDSELIIAVNKDETAPIFDCADYGITGDLFKIVPMMIDAIKEGKNA train_WT_idx001656 train +pyruvate C=C(O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)[C@@H]1N=C(C)O)C(=O)O MNHSLKPWNTFGIDHNAQHIVCAEDEQQLLNAWQYATAEGQPVLILGEGSNVLFLEDYRGTVIINRIKGIEIHDEPDAWYLHVGAGENWHRLVKYTLQEGMPGLENLALIPGCVGSSPIQNIGAYGVELQRVCAYVDSVELATGKQVRLTAKECRFGYRDSIFKHEYQDRFAIVAVGLRLPKEWQPVLTYGDLTRLDPTTVTPQQVFNAVCHMRTTKLPDPKVNGNAGSFFKNPVVSAETAKALLSQFPTAPNYPQADGSVKLAAGWLIDQCQLKGMQIGGAAVHRQQALVLINEDNAKSEDVVQLAHHVRQKVGEKFNVWLEPEVRFIGASGEVSAVETIS train_WT_idx001659 train +pyruvate [Rb+] MNHSLKPWNTFGIDHNAQHIVCAEDEQQLLNAWQYATAEGQPVLILGEGSNVLFLEDYRGTVIINRIKGIEIHDEPDAWYLHVGAGENWHRLVKYTLQEGMPGLENLALIPGCVGSSPIQNIGAYGVELQRVCAYVDSVELATGKQVRLTAKECRFGYRDSIFKHEYQDRFAIVAVGLRLPKEWQPVLTYGDLTRLDPTTVTPQQVFNAVCHMRTTKLPDPKVNGNAGSFFKNPVVSAETAKALLSQFPTAPNYPQADGSVKLAAGWLIDQCQLKGMQIGGAAVHRQQALVLINEDNAKSEDVVQLAHHVRQKVGEKFNVWLEPEVRFIGASGEVSAVETIS train_WT_idx001660 train +pyruvate [Na+] MNHSLKPWNTFGIDHNAQHIVCAEDEQQLLNAWQYATAEGQPVLILGEGSNVLFLEDYRGTVIINRIKGIEIHDEPDAWYLHVGAGENWHRLVKYTLQEGMPGLENLALIPGCVGSSPIQNIGAYGVELQRVCAYVDSVELATGKQVRLTAKECRFGYRDSIFKHEYQDRFAIVAVGLRLPKEWQPVLTYGDLTRLDPTTVTPQQVFNAVCHMRTTKLPDPKVNGNAGSFFKNPVVSAETAKALLSQFPTAPNYPQADGSVKLAAGWLIDQCQLKGMQIGGAAVHRQQALVLINEDNAKSEDVVQLAHHVRQKVGEKFNVWLEPEVRFIGASGEVSAVETIS train_WT_idx001661 train +pyruvate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MNHSLKPWNTFGIDHNAQHIVCAEDEQQLLNAWQYATAEGQPVLILGEGSNVLFLEDYRGTVIINRIKGIEIHDEPDAWYLHVGAGENWHRLVKYTLQEGMPGLENLALIPGCVGSSPIQNIGAYGVELQRVCAYVDSVELATGKQVRLTAKECRFGYRDSIFKHEYQDRFAIVAVGLRLPKEWQPVLTYGDLTRLDPTTVTPQQVFNAVCHMRTTKLPDPKVNGNAGSFFKNPVVSAETAKALLSQFPTAPNYPQADGSVKLAAGWLIDQCQLKGMQIGGAAVHRQQALVLINEDNAKSEDVVQLAHHVRQKVGEKFNVWLEPEVRFIGASGEVSAVETIS train_WT_idx001662 train +pyruvate O=C1O[C@H]([C@@H](O)CO)[C@H](O)[C@@H]1O MLRSLLLRRSVGHSLGTLSPSSSTIRSSFSPHRTLCTTGQTLTPPPPPPPRPPPPPPATASEAQFRKYAGYAALAIFSGVATYFSFPFPENAKHKKAQIFRYAPLPEDLHTVSNWSGTHEVQTRNFNQPENLADLEALVKESHEKKLRIRPVGSGLSPNGIGLSRSGMVNLALMDKVLEVDKEKKRVTVQAGIRVQQLVDAIKDYGLTLQNFASIREQQIGGIIQVGAHGTGARLPPIDEQVISMKLVTPAKGTIELSREKDPELFHLARCGLGGLGVVAEVTLQCVARHELVEHTYVSNLQEIKKNHKKLLSANKHVKYLYIPYTDTVVVVTCNPVSKWSGPPKDKPKYTTDEAVQHVRDLYRESIVKYRVQDSGKKSPDSSEPDIQELSFTELRDKLLALDPLNDVHVAKVNQAEAEFWKKSEGYRVGWSDEILGFDCGGQQWVSESCFPAGTLANPSMKDLEYIEELKKLIEKEAIPAPAPIEQRWTARSKSPISPAFSTSEDDIFSWVGIIMYLPTADPRQRKDITDEFFHYRHLTQKQLWDQFSAYEHWAKIEIPKDKEELEALQARIRKRFPVDAYNKARRELDPNRILSNNMVEKLFPVSTTA train_WT_idx001663 train +pyruvate O=C1O[C@H]([C@@H](O)CO)[C@@H](O)[C@@H]1O MLRSLLLRRSVGHSLGTLSPSSSTIRSSFSPHRTLCTTGQTLTPPPPPPPRPPPPPPATASEAQFRKYAGYAALAIFSGVATYFSFPFPENAKHKKAQIFRYAPLPEDLHTVSNWSGTHEVQTRNFNQPENLADLEALVKESHEKKLRIRPVGSGLSPNGIGLSRSGMVNLALMDKVLEVDKEKKRVTVQAGIRVQQLVDAIKDYGLTLQNFASIREQQIGGIIQVGAHGTGARLPPIDEQVISMKLVTPAKGTIELSREKDPELFHLARCGLGGLGVVAEVTLQCVARHELVEHTYVSNLQEIKKNHKKLLSANKHVKYLYIPYTDTVVVVTCNPVSKWSGPPKDKPKYTTDEAVQHVRDLYRESIVKYRVQDSGKKSPDSSEPDIQELSFTELRDKLLALDPLNDVHVAKVNQAEAEFWKKSEGYRVGWSDEILGFDCGGQQWVSESCFPAGTLANPSMKDLEYIEELKKLIEKEAIPAPAPIEQRWTARSKSPISPAFSTSEDDIFSWVGIIMYLPTADPRQRKDITDEFFHYRHLTQKQLWDQFSAYEHWAKIEIPKDKEELEALQARIRKRFPVDAYNKARRELDPNRILSNNMVEKLFPVSTTA train_WT_idx001664 train +pyruvate C=Cc1c2[nH]c(c1C)Cc1[nH]c(c(CCC(=O)O)c1C)Cc1[nH]c(c(C)c1CCC(=O)O)Cc1[nH]c(c(C)c1C=C)C2 MHHMPRTTGMNVAVVGGGISGLAVAHHLRSRGTDAVLLESSARLGGAVGTHALAGYLVEQGPNSFLDREPATRALAAALNLEGRIRAADPAAKRRYVYTRGRLRSVPASPPAFLASDILPLGARLRVAGELFSRRAPEGVDESLAAFGRRHLGHRATQVLLDAVQTGIYAGDVEQLSVAATFPMLVKMEREHRSLILGAIRAQKAQRQAALPAGTAPKLSGALSTFDGGLQVLIDALAASLGDAAHVGARVEGLAREDGGWRLIIEEHGRRAELSVAQVVLAAPAHATAKLLRPLDDALAALVAGIAYAPIAVVHLGFDAGTLPAPDGFGFLVPAEEQRRMLGAIHASTTFPFRAEGGRVLYSCMVGGARQPGLVEQDEDALAALAREELKALAGVTARPSFTRVFRWPLGIPQYNLGHLERVAAIDAALQRLPGLHLIGNAYKGVGLNDCIRNAAQLADALVAGNTSHAP train_WT_idx001666 train +pyruvate C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4\N=C(O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)N=C1O MTDWSRRRFLQTGAALGIAGTLPQTTTEVSAASPTLEKFVQPLPIPSVREPDGQRDGADAYEIAVTEFTQQLHPDLPETTVWGFDGSYPGPTIEADAGSPVHVRFDNSGLPSEHLFPVDDRLGGTTAENHPGYDGPVPEVRTVTHFHGLELDPANDGQSDMWTSPGGVEGPRFDSAWQELPMEQGRTTSTYHDHTLGITRLNAYAGLLGLYSITTDAERELGLPSGDYDIPLLLQDKEFNDDGSLHYPEEFVSAFLGDTAVVNGAVWPYVEVEPRRYRFRILNGANHRSFDLQLESESGSGVPTMYQFAPGHGFLESVVPIGPNGDLDSLLLTPFERGELVVDFSDHAGETLTLANGADMGPELTDLVEFRVSDPSTPPEDASADPTSLSLPTPASYDESDARVTREMTLGTEVRNGLITHTLNGHVFGDEDAPVYPQLGATEIWELQNESGGRHPIHLHLVTFRVIGRGPDGTQPPDPNELGPKDTVRVDPGERVRILVTFEGYTGQFPWHCHMLEHEDNKMMIPFVVENPVADYANEENVVDATGLTDAVGDWRNETLETEVLLEVIDQWRSGDEVA train_WT_idx001667 train +nadh O=C([O-])/C=C/C(=O)[O-] MKKMNLAVCIATLMGTAGLMGTAVAADNLAEFHVQNQECDSCHTPDGELSNDSLTYENTQCVSCHGTLAEVAETTKHEHYNAHASHFPGEVACTSCHSAHEKSMVYCDSCHSFDFNMPYAKKWLRDEPTIAELAKDKSERQAALASAPHDTVDVVVVGSGGAGFSAAISATDSGAKVILIEKEPVIGGNAKLAAGGMNAAWTDQQKAKKITDSPELMFEDTMKGGQNINDPALVKVLSSHSKDSVDWMTAMGADLTDVGMMGGASVNRAHRPTGGAGVGAHVVQVLYDNAVKRNIDLRMNTRGIEVLKDDKGTVKGILVKGMYKGYYWVKADAVILATGGFAKNNERVAKLDPSLKGFISTNQPGAVGDGLDVAENAGGALKDMQYIQAHPTLSVKGGVMVTEAVRGNGAILVNREGKRFVNEITTRDKASAAILAQTGKSAYLIFDDSVRKSLSKIDKYIGLGVAPTADSLVKLGKMEGIDGKALTETVARYNSLVSSGKDTDFERPNLPRALNEGNYYAIEVTPGVHHTMGGVMIDTKAEVMNAKKQVIPGLYGAGEVTGGVHGANRLGGNAISDIITFGRLAGEEAAKYSKKN train_WT_idx001668 train +nadh O=C([O-])CCC(=O)[O-] MKKMNLAVCIATLMGTAGLMGTAVAADNLAEFHVQNQECDSCHTPDGELSNDSLTYENTQCVSCHGTLAEVAETTKHEHYNAHASHFPGEVACTSCHSAHEKSMVYCDSCHSFDFNMPYAKKWLRDEPTIAELAKDKSERQAALASAPHDTVDVVVVGSGGAGFSAAISATDSGAKVILIEKEPVIGGNAKLAAGGMNAAWTDQQKAKKITDSPELMFEDTMKGGQNINDPALVKVLSSHSKDSVDWMTAMGADLTDVGMMGGASVNRAHRPTGGAGVGAHVVQVLYDNAVKRNIDLRMNTRGIEVLKDDKGTVKGILVKGMYKGYYWVKADAVILATGGFAKNNERVAKLDPSLKGFISTNQPGAVGDGLDVAENAGGALKDMQYIQAHPTLSVKGGVMVTEAVRGNGAILVNREGKRFVNEITTRDKASAAILAQTGKSAYLIFDDSVRKSLSKIDKYIGLGVAPTADSLVKLGKMEGIDGKALTETVARYNSLVSSGKDTDFERPNLPRALNEGNYYAIEVTPGVHHTMGGVMIDTKAEVMNAKKQVIPGLYGAGEVTGGVHGANRLGGNAISDIITFGRLAGEEAAKYSKKN train_WT_idx001669 train +nadh O=C([O-])CCC(=O)[O-] MQTFQADLAIVGAGGAGLRAAIAAAQANPNAKIALISKVYPMRSHTVAAEGGSAAVAQDHDSFEYHFHDTVAGGDWLCEQDVVDYFVHHCPTEMTQLELWGCPWSRRPDGSVNVRRFGGMKIERTWFAADKTGFHMLHTLFQTSLQFPQIQRFDEHFVLDILVDDGHVRGLVAMNMMEGTLVQIRANAVVMATGGAGRVYRYNTNGGIVTGDGMGMALSHGVPLRDMEFVQYHPTGLPGSGILMTEGCRGEGGILVNKNGYRYLQDYGMGPETPLGEPKNKYMELGPRDKVSQAFWHEWRKGNTISTPRGDVVYLDLRHLGEKKLHERLPFICELAKAYVGVDPVKEPIPVRPTAHYTMGGIETDQNCETRIKGLFAVGECSSVGLHGANRLGSNSLAELVVFGRLAGEQATERAATAGNGNEAAIEAQAAGVEQRLKDLVNQDGGENWAKIRDEMGLAMEEGCGIYRTPELMQKTIDKLAELQERFKRVRITDTSSVFNTDLLYTIELGHGLNVAECMAHSAMARKESRGAHQRLDEGCTERDDVNFLKHTLAFRDADGTTRLEYSDVKITTLPPAKRVYGGEADAADKAEAANKKEKANG train_WT_idx001670 train +nadh O=C([O-])/C=C/C(=O)[O-] ADNLAEFHVQNQECDSCHTPDGELSNDSLTYENTQCVSCHGTLEEVAETTKHEHYNAHASHFPGEVACTSCHSAHEKSMVYCDSCHSFDFNMPYAKKWQRDEPTIAELAKDKSERQAALASAPHDTVDVVVVGSGGAGFSAAISATDSGAKVILIEKEPVIGGNAKLAAGGMNAAWTDQQKAKKITDSPELMFEDTMKGGQNINDPALVKVLSSHSKDSVDWMTAMGADLTDVGMMGGASVNRAHRPTGGAGVGAHVVQVLYDNAVKRNIDLRMNTRGIEVLKDDKGTVKGILVKGMYKGYYWVKADAVILATGGFAKNNERVAKLDPSLKGFISTNQPGAVGDGLDVAENAGGALKDMQYIQAHPTLSVKGGVMVTEAVRGNGAILVNREGKRFVNEITTRDKASAAILAQTGKSAYLIFDDSVRKSLSKIDKYIGLGVAPTADSLVKLGKMEGIDGKALTETVARYNSLVSSGKDTDFERPNLPRALNEGNYYAIEVTPGVHHTMGGVMIDTKAEVMNAKKQVIPGLYGAGEVTGGVHGANRLGGNAISDIITFGRLAGEEAAKYSKKN train_WT_idx001671 train +nad+ O=C([O-])/C=C/C(=O)[O-] MLRGSTSVCRSLELVTQAARYASAATAAAPTGKRIKTFEIYRFNPEEPGAKPKLQKFDVDLDKCGTMVLDALIKIKNEVDPTLTFRRSCREGICGSCAMNIAGENTLACICNIDQNTSKTTKIYPLPHMFVIKDLVPDMNLFYAQYASIQPWLQKKTKINLGEKQQYQSIKEQEKLDGLYECILCACCSASCPSYWWNADKYLGPAVLMQAYRWIIDSRDDSAAERLARMQDGFSAFKCHTIMNCTKTCPKHLNPARAIGEIKMLLTKMKTKPAPLPTPANF train_WT_idx001673 train +3-hydroxypyruvate O=C([O-])/C=C/C(=O)[O-] MLNAARGLAIRLSTRRALSYSGPCCAAKTSNIAEYKVVDHAFDAVVVGAGGAGLRAAMGLSEGGLKTAVITKLFPTRSHTVAAQGGVNAALGNMNPDDWRWHFYDTVKGSDWLGDQDAIHYMTREAVRAVIELENYGMPFSRTADGKIYQRAFGGQSNDFGRGGQAHRTCCVADRTGHSMLHTLYGSSLQYNCQYFIEFFALDLIMDKGACVGVVAMDLEDGTIHRFRSKNTVLATGGYGRAFFSCTSAHTCTGDGTALATRAGIGNSDMEFVQFHPTGIYGAGCLITEGSRGEGGFLVNSKGERFMERYAPNAKDLASRDVVSRAMTVEIMEGRGVGPEKDHIYLQLHHLPVEQLLTRLPGISETAKIFAGVDVAKEPIPVIPTVHYNMGGVPTNYMGQVLKYTRAKGDQLVPGLYAAGEAAAHSVHGANRLGANSLLDLVIFGRACALSILKNTKPGETPPDLPANAGEASIANLDKMRHANGDIPTAELRLQMQKTMQKHAAVFRRGDILAEGVEKMKGLYKDLKHLKTTDRGLVWNSDLIETLELQNLMLNAMQTIVAAENRKESRGAHARDDFPNRIDEYDYSKPLEGQVKKPIDQHWRKHSIIYQEPETGKVTLDYRPVIDKTLDKSETDWVPPKVRSY train_WT_idx001674 train +2-oxobutyrate O=C([O-])/C=C/C(=O)[O-] MLSAVRRAIPLSARILRTSLIQRCAGATSAAVTGAAPPQFDPIAAEKGFKPLHSHGTLFKIERYFAAAMVPLIPAAYFIHGREMDLCLALALTLHVHWGVWGVVNDYGRPFVLGDTLAAAVRVGAYIFTACLLAGLLYFNEHDVGLTRAFEMVWEL train_WT_idx001675 train +phenylpyruvate O=C(O)[C@@H]1CC(O)=NC(O)=N1 MISKLKPQFMFLPKKHILSYCRKDVLNLFEQKFYYTSKRKESNNMKNESLLRLINYNRYYNKIDSNNYYNGGKILSNDRQYIYSPLCEYKKKINDISSYVSVPFKINIRNLGTSNFVNNKKDVLDNDYIYENIKKEKSKHKKIIFLLFVSLFGLYGFFESYNPEFFLYDIFLKFCLKYIDGEICHDLFLLLGKYNILPYDTSNDSIYACTNIKHLDFINPFGVAAGFDKNGVCIDSILKLGFSFIEIGTITPRGQTGNAKPRIFRDVESRSIINSCGFNNMGCDKVTENLILFRKRQEEDKLLSKHIVGVSIGKNKDTVNIVDDLKYCINKIGRYADYIAINVSSPNTPGLRDNQEAGKLKNIILSVKEEIDNLEKNNIMNDESTYNEDNKIVEKKNNFNKNNSHMMKDAKDNFLWFNTTKKKPLVFVKLAPDLNQEQKKEIADVLLETNIDGMIISNTTTQINDIKSFENKKGGVSGAKLKDISTKFICEMYNYTNKQIPIIASGGIFSGLDALEKIEAGASVCQLYSCLVFNGMKSAVQIKRELNHLLYQRGYYNLKEAIGRKHSKS train_WT_idx001676 train +phenylpyruvate O=C(O)[C@@H]1CC(O)=NC(O)=N1 MFRPSIKFKQSTLSIIARRLKSSAQHQPLRSSFVPSPIVFVAGLAVAAVGGYYCLDSRSAIHEYVLCPLIRTFTDAESGHKLGIFFMKYGLSPRLLDDGKNDQSDVLGVQVFGHKLKNPIGLAAGLDKDGEAIESLFNCGFSYVEIGSITPEPQPGNPQPRFFRLPKDDAVINRYGFNSSGHFNVLATLKLRFNKLLNKFGTSHSSEQHPFSNAFQQGKLLGINLGKNKFGDEVNDYVKGVERLGPYADVLVINVSSPNTPGLRDLQSEAKLTNLLTTVVKERNVLGKNLLGNKPPVLVKVAPDLTEPEIESIANSAKEAKVDGIIISNTTIQRPVDRLLTTDKQLINQAGGLSGKPLKPLSLKALRTLRKYTKDSDLVLIGCGGISNGKDALEFGKAGATFIELYTAFAYKGPGLVGKIRDELAEELRKEGKTWEQIIGSDDK train_WT_idx001677 train +l-lactate CC1=CC(=O)c2ccccc2C1=O MDISVEFSGHKLANVLMNASGIHCMTIKEMDELAASQAGAFVAKTATPNPRQGNEEPRYFDTPLGSINSMGLPNLGIDYYLDYQIARQKEFPEELRFLSVSGMNYEENIAILKKVQESEYTGVTEFNLSCPNLPGKPQIAYDFELTEKLLTEVFQFFTKPLGVKLPPFFDIAHFDAMAEILNKFPLVYVNSINSIGNGLYIDSDKEEVVIKPKGGFGGLGGEYVKPTALANVRAFAQRLKPEIKIIGTGGITCGKDVFEHLLCGATLVQVGTQLHQEGPQVFERLAKELQEIMAAKGYESIEEFRGKLKEM train_WT_idx001678 train +l-lactate O=C(O)c1cc([O-])nc(O)n1 MDISVEFSGHKLANVLMNASGIHCMTIKEMDELAASQAGAFVAKTATPNPRQGNEEPRYFDTPLGSINSMGLPNLGIDYYLDYQIARQKEFPEELRFLSVSGMNYEENIAILKKVQESEYTGVTEFNLSCPNLPGKPQIAYDFELTEKLLTEVFQFFTKPLGVKLPPFFDIAHFDAMAEILNKFPLVYVNSINSIGNGLYIDSDKEEVVIKPKGGFGGLGGEYVKPTALANVRAFAQRLKPEIKIIGTGGITCGKDVFEHLLCGATLVQVGTQLHQEGPQVFERLAKELQEIMAAKGYESIEEFRGKLKEM train_WT_idx001679 train +l-lactate O=C(O)[C@@H]1CC(O)=NC(O)=N1 MAWRQLKKRAQDAMVILGGGGLLFASYLTATGDEHFYAELLMPSLQRLLDPETAHRLAVRFTSLGLLPRTTFQDSDMLEVRVLGHKFRNPVGIAAGFDKHGEAVDGLYKMGFGFVEIGSVTPEPQEGNPRPRVFRLPEDQAIINRYGFNSHGLSVVEHRLRARQQTQARLTEDGLPLGINLGKNKTSVDAASDYAEGVRVLGPLADYLVVNVSSPNTAGLRSLQGKAELRRLLTKVLQERDALKVAHKPAVLVKIAPDLTAQDKEDIASVVRELGIDGLIVTNSTVSRPASLQGALRSEPGGLSGKPLRDLSTQTIREMYALTQGRVPIVGVGGVSSGQDALEKIRAGASLVQLYTALTYRGPPVVGGVKRELEALLKEQGFARVTDAIGADHRR train_WT_idx001680 train +l-lactate O=C(O)[C@@H]1CC(O)=NC(O)=N1 MHSRPLPTLGRHAARSVLNSPNFFIGNRAYPLKSSVGAKAILYTAGILGGAFAGYYLFNARSAIHEYLLCPILRLATPDAENGHRAGIFCLKWGLAPKLLFDEDDEVLHVNVFGTKMTNPIGCAAGLDKDAEAIDGIMQGGFGYMEIGSVTPLPQPGNPKPRFFRLPQDDAVINRYGFNSSGHDAVYSNLSKRVTSFLKSYFAKDNEIDKLSLYKNKLLAINLGKNKTGDEVKDYLKGVEKFQSHADVLVINVSSPNTPGLRDLQNESKLTDLLSQIVQKRNSLIQNGNVLGAKTHKPPVLVKIAPDLTEPELESIAVAAKKSKVDGIIVSNTTIQRPDSLVTRDEALKSQTGGLSGKPLKPFALKALKTVYKYTKDSELVLVGCGGISSGQDAIEFAKAGATFVQLYTSYAYKGPGLIAHIKDEVTEELKKEGKTWNQIIGEDSK train_WT_idx001681 train +3-acetylpyridine-adenine dinucleotide O=C(O)[C@@H]1CC(O)=NC(O)=N1 MYQRSLFRGVAQGLKRSSVRFQSTSSGSSNGNFFLRHWKLLSVIGSFTAGVAIYDMSDVRSFIHGRIEMPLFHAFTTPEFSHRVAILAASWGITPKDRVADDPSLAVEVWGKKFCNPIGLAAGFDKQADAISGLLNFGFSYLEIGSVTPKPQPGNPKPRYFRLKPDLSVINRYGFNSIGHDAILAKIQKRVRKYIAKTSPQLLKQFDANPASCTDPAVLGVPRSLIPNKFLGINLGKNKNGNEIEDYVEGVRTFGNFADILVINVSSPNTPGLRNLQKKSALSTLLTAVVSERNKLNSPHPPVLVKIAPDLNEEELTDIADVLKKCKIDGVIVGNTTVQRPKTLKSTSHVEETGGLSGPPLKPIALNTLRTLRKHLSSDIPIIGCGGISSGKDAIEYARAGATMVQVYTALGYDGPVIAHKIKQEILAELKGKRWVDIIGKEE train_WT_idx001682 train +nadh CC1=CC(=O)c2ccccc2C1=O MKTLILFSTRDGQTREIASYLASELKELGIQADVANVHRIEEPQWENYDRVVIGASIRYGHYHSAFQEFVKKHATRLNSMPSAFYSVNLVARKPEKRTPQTNSYARKFLMNSQWRPDRCAVIAGALRYPRYRWYDRFMIKLIMKMSGGETDTRKEVVYTDWEQVANFAREIAHLTDKPTLK train_WT_idx001683 train +3-hydroxypyruvate CCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MAATLLARACGLVRGAPWPWGWRRLHTVYQSVELPETHQMLRQTCRDFAEKELFPIAAQVDKEHRFPAAQVKKMGELGLMAMNVPEELSGAGLDYLAYSIAMEEISRGCASTGVIMSVNNSLYLGPILKFGTKEQKQQWVAPFTSGDKIGCFALSEPGNGSDAGAAATTARADGDSWVLSGTKAWITNAWEASAVVVFASTDRSLHNKGISAFLVPMPTPGLTLGKKEDKLGIRASSTANLIFEDRRIPKDSLLGEPGLGFKIAMQTLDTGRIGIASQALGIAQAALDCAVTYAENRSAFGAPLTKLQAIQFKLADMALALESARLLTWRAAMLKDNKKPFTKEAAMAKLAASEAATAITHQAMQILGGMGYVKEMPAERHYRDARITEIYEGTSEIQRLVVAGHLLKSYRS train_WT_idx001684 train +pyruvate COS(=O)(=O)[O-].C[n+]1c2ccccc2nc2ccccc21 MAAALLARAGGSLGRALRARDWRRLHTVYQSVELPETHQMLRQTCRDFAEKELVPIAAQLDKEHLFPTSQVKKMGELGLLAMDVPEELSGAGLDYLAYSIALEEISRGCASTGVIMSVNNSLYLGPILKFGSSQQKQQWITPFTNGDKIGCFALSEPGNGSDAGAASTTAREEGDSWVLNGTKAWITNSWEASATVVFASTDRSRQNKGISAFLVPMPTPGLTLGKKEDKLGIRASSTANLIFEDCRIPKENLLGEPGMGFKIAMQTLDMGRIGIASQALGIAQASLDCAVKYAENRHAFGAPLTKLQNIQFKLADMALALESARLLTWRAAMLKDNKKPFTKESAMAKLAASEAATAISHQAIQILGGMGYVTEMPAERYYRDARITEIYEGTSEIQRLVIAGHLLRSYRS train_WT_idx001685 train +nad+ Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C MAAALLARAGGSLGRALRARDWRRLHTVYQSVELPETHQMLRQTCRDFAEKELVPIAAQLDKEHLFPTSQVKKMGELGLLAMDVPEELSGAGLDYLAYSIALEEISRGCASTGVIMSVNNSLYLGPILKFGSSQQKQQWITPFTNGDKIGCFALSEPGNGSDAGAASTTAREEGDSWVLNGTKAWITNSWEASATVVFASTDRSRQNKGISAFLVPMPTPGLTLGKKEDKLGIRASSTANLIFEDCRIPKENLLGEPGMGFKIAMQTLDMGRIGIASQALGIAQASLDCAVKYAENRHAFGAPLTKLQNIQFKLADMALALESARLLTWRAAMLKDNKKPFTKESAMAKLAASEAATAISHQAIQILGGMGYVTEMPAERYYRDARITEIYEGTSEIQRLVIAGHLLRSYRS train_WT_idx001686 train +3-hydroxypyruvate CCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MAAALLARASGPARRALCPRAWRQLHTIYQSVELPETHQMLLQTCRDFAEKELFPIAAQVDKEHLFPAAQVKKMGGLGLLAMDVPEELGGAGLDYLAYAIAMEEISRGCASTGVIMSVNNSLYLGPILKFGSKEQKQAWVTPFTSGDKIGCFALSEPGNGSDAGAASTTARAEGDSWVLNGTKAWITNAWEASAAVVFASTDRALQNKGISAFLVPMPTPGLTLGKKEDKLGIRGSSTANLIFEDCRIPKDSILGEPGMGFKIAMQTLDMGRIGIASQALGIAQTALDCAVNYAENRMAFGAPLTKLQVIQFKLADMALALESARLLTWRAAMLKDNKKPFIKEAAMAKLAASEAATAISHQAIQILGGMGYVTEMPAERHYRDARITEIYEGTSEIQRLVIAGHLLRSYRS train_WT_idx001687 train +2-oxobutyrate CCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MAAALLARASGPARRALCPRAWRQLHTIYQSVELPETHQMLLQTCRDFAEKELFPIAAQVDKEHLFPAAQVKKMGGLGLLAMDVPEELGGAGLDYLAYAIAMEEISRGCASTGVIMSVNNSLYLGPILKFGSKEQKQAWVTPFTSGDKIGCFALSEPGNGSDAGAASTTARAEGDSWVLNGTKAWITNAWEASAAVVFASTDRALQNKGISAFLVPMPTPGLTLGKKEDKLGIRGSSTANLIFEDCRIPKDSILGEPGMGFKIAMQTLDMGRIGIASQALGIAQTALDCAVNYAENRMAFGAPLTKLQVIQFKLADMALALESARLLTWRAAMLKDNKKPFIKEAAMAKLAASEAATAISHQAIQILGGMGYVTEMPAERHYRDARITEIYEGTSEIQRLVIAGHLLRSYRS train_WT_idx001688 train +l-lactate Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C MAEMATATRLLGWRVASWRLRPPLAGFVSQRAHSLLPVDDAINGLSEEQRQLRQTMAKFLQEHLAPKAQEIDRSNEFKNLREFWKQLGNLGVLGITAPVQYGGSGLGYLEHVLVMEEISRASGAVGLSYGAHSNLCINQLVRNGNEAQKEKYLPKLISGEYIGALAMSEPNAGSDVVSMKLKAEKKGNHYILNGNKFWITNGPDADVLIVYAKTDLAAVPASRGITAFIVEKGMPGFSTSKKLDKLGMRGSNTCELIFEDCKIPAANILGHENKGVYVLMSGLDLERLVLAGGPLGLMQAVLDHTIPYLHVREAFGQKIGHFQLMQGKMADMYTRLMACRQYVYNVAKACDEGHCTAKDCAGVILYSAECATQVALDGIQCFGGNGYINDFPMGRFLRDAKLYEIGAGTSEVRRLVIGRAFNADFH train_WT_idx001690 train +nadh CCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MAEMATATRLLGWRVASWRLRPPLAGFVSQRAHSLLPVDDAINGLSEEQRQLRQTMAKFLQEHLAPKAQEIDRSNEFKNLREFWKQLGNLGVLGITAPVQYGGSGLGYLEHVLVMEEISRASGAVGLSYGAHSNLCINQLVRNGNEAQKEKYLPKLISGEYIGALAMSEPNAGSDVVSMKLKAEKKGNHYILNGNKFWITNGPDADVLIVYAKTDLAAVPASRGITAFIVEKGMPGFSTSKKLDKLGMRGSNTCELIFEDCKIPAANILGHENKGVYVLMSGLDLERLVLAGGPLGLMQAVLDHTIPYLHVREAFGQKIGHFQLMQGKMADMYTRLMACRQYVYNVAKACDEGHCTAKDCAGVILYSAECATQVALDGIQCFGGNGYINDFPMGRFLRDAKLYEIGAGTSEVRRLVIGRAFNADFH train_WT_idx001691 train +phenylpyruvate COS(=O)(=O)[O-].C[n+]1c2ccccc2nc2ccccc21 MAEMATATRLLGWRVASWRLRPPLAGFVSQRAHSLLPVDDAINGLSEEQRQLRQTMAKFLQEHLAPKAQEIDRSNEFKNLREFWKQLGNLGVLGITAPVQYGGSGLGYLEHVLVMEEISRASGAVGLSYGAHSNLCINQLVRNGNEAQKEKYLPKLISGEYIGALAMSEPNAGSDVVSMKLKAEKKGNHYILNGNKFWITNGPDADVLIVYAKTDLAAVPASRGITAFIVEKGMPGFSTSKKLDKLGMRGSNTCELIFEDCKIPAANILGHENKGVYVLMSGLDLERLVLAGGPLGLMQAVLDHTIPYLHVREAFGQKIGHFQLMQGKMADMYTRLMACRQYVYNVAKACDEGHCTAKDCAGVILYSAECATQVALDGIQCFGGNGYINDFPMGRFLRDAKLYEIGAGTSEVRRLVIGRAFNADFH train_WT_idx001693 train +d-lactate CC(C)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MHKLFVARSVKSALFRIKNHQKPQFAAFSTSLLFDDTQKQFKESVAQFAQENIAPHAEKIDRTNYFPQDVNLWKLMGNFNLLGITVPEEYGGLGLGYLYHCIAMEEISRASGSVGLSYGAHTNLCINQLVRNGTHEQKQKYLPKLISGEHVGALAMSEPNAGSDVVSMKCKADRVEGGYVLNGNKMWCTNGPTAQTLVVYAKTDVTAGSKGITAFIIEKGMTGFSTAQKLDKLGMRGSDTCELVFENCFVPEENVLGQVGRGVYVLMSGLDLERLVLASGPVGIMQACLDVVLPYVKQREQFGRPIGEFQFVQGKVADMYTSMQSSRSYLYSVARECDSGTINTKDCAGVILSAAERATQVALQAIQCLGGNGYVNEYPTGRFLRDAKLYEIGAGTSEIRRMIIGRELFKEQ train_WT_idx001694 train +pyruvate CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CCCC(=O)O MALRGVSVRLLSRGPGLHVLRTWVSSAAQTEKGGRTQSQLAKSSRPEFDWQDPLVLEEQLTTDEILIRDTFRTYCQERLMPRILLANRNEVFHREIISEMGELGVLGPTIKGYGCAGVSSVAYGLLARELERVDSGYRSAMSVQSSLVMHPIYAYGSEEQRQKYLPQLAKGELLGCFGLTEPNSGSDPSSMETRAHYNSSNKSYTLNGTKTWITNSPMADLFVVWARCEDGCIRGFLLEKGMRGLSAPRIQGKFSLRASATGMIIMDGVEVPEENVLPGASSLGGPFGCLNNARYGIAWGVLGASEFCLHTARQYALDRMQFGVPLARNQLIQKKLADMLTEITLGLHACLQLGRLKDQDKAAPEMVSLLKRNNCGKALDIARQARDMLGGNGISDEYHVIRHAMNLEAVNTYEGTHDIHALILGRAITGIQAFTASK train_WT_idx001695 train +3-bromopyruvate CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CCCC(=O)O KGGKTQGRSAKSSRPEFDWRDPLVLEEQLTADEILIRDTFRTYCQEHLMPRIVLANRNEVFHREIISEMGELGVLGPTIKGYGCAGVSSVAYGLLARELERVDSGYRSAMSVQSSLVMHPIYAYGSEEQQQQKYLPRLAKGELLGCFGLTEPNHGSDPGSMETRALHNPSNRSYTLNGAKTWITNSPVADLFVVWARCEDNCIRGFLLEKGMRGLSAPKIEGKFSLRASATGMIIMDDVEVPEENVLPKASSLAVPFGCLNNARYGISWGVLGAAEFCLHTARQYTLDRIQFGVPLAKNQLIQRKLADMLTEITLGLHACLQLGRLKDQDKVTPEMVSLLKRNNCGKALDIARQARDMLGGNGISDEYHVIRHAMNLEAVNTYEGTHDIHALILGRAITGIQAFTTDK train_WT_idx001696 train +3-bromopyruvate CCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MAAGFGRCCRVLRSISRFHWRSQHTKANRQREPGLGFSFEFTEQQKEFQATARKFAREEIIPVAAEYDKTGEYPVPLIRRAWELGLMNTHIPENCGGLGLGTFDACLISEELAYGCTGVQTAIEGNSLGQMPIIIAGNDQQKKKYLGRMTEEPLMCAYCVTEPGAGSDVAGIKTKAEKKGDEYIINGQKMWITNGGKANWYFLLARSDPDPKAPANKAFTGFIVEADTPGIQIGRKELNMGQRCSDTRGIVFEDVKVPKENVLIGDGAGFKVAMGAFDKTRPVVAAGAVGLAQRALDEATKYALERKTFGKLLVEHQAISFMLAEMAMKVELARMSYQRAAWEVDSGRRNTYYASIAKAFAGDIANQLATDAVQILGGNGFNTEYPVEKLMRDAKIYQIYEGTSQIQRLIVAREHIDKYKN train_WT_idx001698 train +3-bromopyruvate [Fe+3].c1cc[cH-]c1.c1cc[cH-]c1 MAAGFGRCCRVLRSISRFHWRSQHTKANRQREPGLGFSFEFTEQQKEFQATARKFAREEIIPVAAEYDKTGEYPVPLIRRAWELGLMNTHIPENCGGLGLGTFDACLISEELAYGCTGVQTAIEGNSLGQMPIIIAGNDQQKKKYLGRMTEEPLMCAYCVTEPGAGSDVAGIKTKAEKKGDEYIINGQKMWITNGGKANWYFLLARSDPDPKAPANKAFTGFIVEADTPGIQIGRKELNMGQRCSDTRGIVFEDVKVPKENVLIGDGAGFKVAMGAFDKTRPVVAAGAVGLAQRALDEATKYALERKTFGKLLVEHQAISFMLAEMAMKVELARMSYQRAAWEVDSGRRNTYYASIAKAFAGDIANQLATDAVQILGGNGFNTEYPVEKLMRDAKIYQIYEGTSQIQRLIVAREHIDKYKN train_WT_idx001699 train +nadh [Fe+3].c1cc[cH-]c1.c1cc[cH-]c1 MAAMFRRSCRVLRSLSHFGWRSQHTKAVPQCEPGSGFSFELTEQQKEFQATARKFAREEIIPVAAEYDRTGEYPVPLLKRAWELGLMNTHIPESFGGLGLGIIDSCLITEELAYGCTGVQTAIEANTLGQVPLIIGGNYQQQKKYLGRMTEEPLMCAYCVTEPGAGSDVAGIKTKAEKKGDEYIINGQKMWITNGGKANWYFLLARSDPDPKAPASKAFTGFIVEADTPGVQIGRKEINMGQRCSDTRGIVFEDVRVPKENVLTGEGAGFKIAMGTFDKTRPPVAAGAVGLAQRALDEATKYALERKTFGKLLAEHQGISFLLADMAMKVELARLSYQRAAWEIDSGRRNTYYASIAKAYAADIANQLATDAVQVFGGNGFNTEYPVEKLMRDAKIYQIYEGTAQIQRIIIAREHIGRYKN train_WT_idx001700 train +nadh O=O MAAMFRRSCRVLRSLSHFGWRSQHTKAVPQCEPGSGFSFELTEQQKEFQATARKFAREEIIPVAAEYDRTGEYPVPLLKRAWELGLMNTHIPESFGGLGLGIIDSCLITEELAYGCTGVQTAIEANTLGQVPLIIGGNYQQQKKYLGRMTEEPLMCAYCVTEPGAGSDVAGIKTKAEKKGDEYIINGQKMWITNGGKANWYFLLARSDPDPKAPASKAFTGFIVEADTPGVQIGRKEINMGQRCSDTRGIVFEDVRVPKENVLTGEGAGFKIAMGTFDKTRPPVAAGAVGLAQRALDEATKYALERKTFGKLLAEHQGISFLLADMAMKVELARLSYQRAAWEIDSGRRNTYYASIAKAYAADIANQLATDAVQVFGGNGFNTEYPVEKLMRDAKIYQIYEGTAQIQRIIIAREHIGRYKN train_WT_idx001701 train +nadh CCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MAAALRRGYKVLRSVSHFECRAQHTKPSLKQEPGLGFSFELTEQQKEFQTIARKFAREEIIPVAPDYDKSGEYPFPLIKRAWELGLINTHIPESCGGLGLGTFDACLITEELAYGCTGVQTAIEANSLGQMPVIIAGNDQQKKKYLGRMTEQPMMCAYCVTEPSAGSDVAGIKTKAEKKGDEYVINGQKMWITNGGKANWYFVLTRSNPDPKVPASKAFTGFIVEADTPGIHIGKKELNMGQRCSDTRGITFEDVRVPKENVLIGEGAGFKIAMGAFDRTRPTVAAGAVGLAQRALDEATKYALDRKTFGKLLVEHQGVSFLLAEMAMKVELARLSYQRAAWEVDSGRRNTYFASIAKAFAGDIANQLATDAVQIFGGYGFNTEYPVEKLMRDAKIYQIYEGTAQIQRLIIAREHIEKYKN train_WT_idx001703 train +2-oxobutyrate Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C MAAALRRGYKVLRSVSHFECRAQHTKPSLKQEPGLGFSFELTEQQKEFQTIARKFAREEIIPVAPDYDKSGEYPFPLIKRAWELGLINTHIPESCGGLGLGTFDACLITEELAYGCTGVQTAIEANSLGQMPVIIAGNDQQKKKYLGRMTEQPMMCAYCVTEPSAGSDVAGIKTKAEKKGDEYVINGQKMWITNGGKANWYFVLTRSNPDPKVPASKAFTGFIVEADTPGIHIGKKELNMGQRCSDTRGITFEDVRVPKENVLIGEGAGFKIAMGAFDRTRPTVAAGAVGLAQRALDEATKYALDRKTFGKLLVEHQGVSFLLAEMAMKVELARLSYQRAAWEVDSGRRNTYFASIAKAFAGDIANQLATDAVQIFGGYGFNTEYPVEKLMRDAKIYQIYEGTAQIQRLIIAREHIEKYKN train_WT_idx001706 train +3-bromopyruvate CCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MAAALRRGYKVLRSVSHFECRAQHTKPSLKQEPGLGFSFELTEQQKEFQTIARKFAREEIIPVAPDYDKSGEYPFPLIKRAWELGLINTHIPESCGGLGLGTFDACLITEELAYGCTGVQTAIEANSLGQMPVIIAGNDQQKKKYLGRMTEQPMMCAYCVTEPSAGSDVAGIKTKAEKKGDEYVINGQKMWITNGGKANWYFVLTRSNPDPKVPASKAFTGFIVEADTPGIHIGKKELNMGQRCSDTRGITFEDVRVPKENVLIGEGAGFKIAMGAFDRTRPTVAAGAVGLAQRALDEATKYALDRKTFGKLLVEHQGVSFLLAEMAMKVELARLSYQRAAWEVDSGRRNTYFASIAKAFAGDIANQLATDAVQIFGGYGFNTEYPVEKLMRDAKIYQIYEGTAQIQRLIIAREHIEKYKN train_WT_idx001708 train +2-oxobutyrate Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C MAAGFGRCCRVLRSISRFHWRSQHTKANRQREPGLGFSFEFTEQQKEFQATARKFAREEIIPVAAEYDKTGEYPVPLIRRAWELGLMNTHIPENCGGLGLGTFDACLISEELAYGCTGVQTAIEGNSLGQMPIIIAGNDQQKKKYLGRMTEEPLMCAYCVTEPGAGSDVAGIKTKAEKKGDEYIINGQKMWITNGGKANWYFLLARSDPDPKAPANKAFTGFIVEADTPGIQIGRKELNMGQRCSDTRGIVFEDVKVPKENVLIGDGAGFKVAMGAFDKTRPVVAAGAVGLAQRALDEATKYALERKTFGKLLVEHQAISFMLAEMAMKVELARMSYQRAAWEVDSGRRNTYYASIAKAFAGDIANQLATDAVQILGGNGFNTEYPVEKLMRDAKIYQIYEGTSQIQRLIVAREHIDKYKN train_WT_idx001709 train +nadh CCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MAAGFGRCCRVLRSISRFHWRSQHTKANRQREPGLGFSFEFTEQQKEFQATARKFAREEIIPVAAEYDKTGEYPVPLIRRAWELGLMNTHIPENCGGLGLGTFDACLISEELAYGCTGVQTAIEGNSLGQMPIIIAGNDQQKKKYLGRMTEEPLMCAYCVTEPGAGSDVAGIKTKAEKKGDEYIINGQKMWITNGGKANWYFLLARSDPDPKAPANKAFTGFIVEADTPGIQIGRKELNMGQRCSDTRGIVFEDVKVPKENVLIGDGAGFKVAMGAFDKTRPVVAAGAVGLAQRALDEATKYALERKTFGKLLVEHQAISFMLAEMAMKVELARMSYQRAAWEVDSGRRNTYYASIAKAFAGDIANQLATDAVQILGGNGFNTEYPVEKLMRDAKIYQIYEGTSQIQRLIVAREHIDKYKN train_WT_idx001710 train +d-lactate CCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MAARLLLRSLRVLSARSATLPPPSARCSHSGAEARLETPSAKKLTDIGIRRIFSSEHDIFRESVRKFFQEEVIPYHEEWEKAGEVSRELWEKAGKQGLLGINIAEKHGGIGGDLLSTAVTWEEQAYSNCTGPGFSLHSDIVMPYIANYGTKEQIEQFIPQMTAGKCIGAIAMTEPGAGSDLQGVRTNAKRSGSDWILNGSKVFITNGWLSDLVIVVAVTNREARSPAHGISLFLVENGMKGFIKGKKLHKMGMKAQDTAELFFEDVRLPASALLGEENKGFYYLMQELPQERLLIADLAISACEFMFEETRNYVRQRKAFGKTVAHIQTVQHKLAELKTNICVTRAFVDSCLQLHETKRLDSASASMAKYWASELQNTVAYQCVQLHGGWGYMWEYPIAKAYVDARVQPIYGGTNEIMKELIARQIVSDS train_WT_idx001711 train +quinate Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C MAARLLLRSLRVLSARSATLPPPSARCSHSGAEARLETPSAKKLTDIGIRRIFSSEHDIFRESVRKFFQEEVIPYHEEWEKAGEVSRELWEKAGKQGLLGINIAEKHGGIGGDLLSTAVTWEEQAYSNCTGPGFSLHSDIVMPYIANYGTKEQIEQFIPQMTAGKCIGAIAMTEPGAGSDLQGVRTNAKRSGSDWILNGSKVFITNGWLSDLVIVVAVTNREARSPAHGISLFLVENGMKGFIKGKKLHKMGMKAQDTAELFFEDVRLPASALLGEENKGFYYLMQELPQERLLIADLAISACEFMFEETRNYVRQRKAFGKTVAHIQTVQHKLAELKTNICVTRAFVDSCLQLHETKRLDSASASMAKYWASELQNTVAYQCVQLHGGWGYMWEYPIAKAYVDARVQPIYGGTNEIMKELIARQIVSDS train_WT_idx001712 train +nad+ CCCCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MAARLLLRSLRVLSARSATLPPPSARCSHSGAEARLETPSAKKLTDIGIRRIFSSEHDIFRESVRKFFQEEVIPYHEEWEKAGEVSRELWEKAGKQGLLGINIAEKHGGIGGDLLSTAVTWEEQAYSNCTGPGFSLHSDIVMPYIANYGTKEQIEQFIPQMTAGKCIGAIAMTEPGAGSDLQGVRTNAKRSGSDWILNGSKVFITNGWLSDLVIVVAVTNREARSPAHGISLFLVENGMKGFIKGKKLHKMGMKAQDTAELFFEDVRLPASALLGEENKGFYYLMQELPQERLLIADLAISACEFMFEETRNYVRQRKAFGKTVAHIQTVQHKLAELKTNICVTRAFVDSCLQLHETKRLDSASASMAKYWASELQNTVAYQCVQLHGGWGYMWEYPIAKAYVDARVQPIYGGTNEIMKELIARQIVSDS train_WT_idx001714 train +nad+ COS(=O)(=O)[O-].C[n+]1c2ccccc2nc2ccccc21 MAARLLLRSLRVLSARSATLPPPSARCSHSGAEARLETPSAKKLTDIGIRRIFSSEHDIFRESVRKFFQEEVIPYHEEWEKAGEVSRELWEKAGKQGLLGINIAEKHGGIGGDLLSTAVTWEEQAYSNCTGPGFSLHSDIVMPYIANYGTKEQIEQFIPQMTAGKCIGAIAMTEPGAGSDLQGVRTNAKRSGSDWILNGSKVFITNGWLSDLVIVVAVTNREARSPAHGISLFLVENGMKGFIKGKKLHKMGMKAQDTAELFFEDVRLPASALLGEENKGFYYLMQELPQERLLIADLAISACEFMFEETRNYVRQRKAFGKTVAHIQTVQHKLAELKTNICVTRAFVDSCLQLHETKRLDSASASMAKYWASELQNTVAYQCVQLHGGWGYMWEYPIAKAYVDARVQPIYGGTNEIMKELIARQIVSDS train_WT_idx001715 train +nad+ CCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MAAGFGRCCRVLRSISRFHWRSQHTKANRQREPGLGFSFEFTEQQKEFQATARKFAREEIIPVAAEYDKTGEYPVPLIRRAWELGLMNTHIPENCGGLGLGTFDACLISEELAYGCTGVQTAIEGNSLGQMPIIIAGNDQQKKKYLGRMTEEPLMCAYCVTEPGAGSDVAGIKTKAEKKGDEYIINGQKMWITNGGKANWYFLLARSDPDPKAPANKAFTGFIVEADTPGIQIGRKELNMGQRCSDTRGIVFEDVKVPKENVLIGDGAGFKVAMGAFDKTRPVVAAGAVGLAQRALDEATKYALERKTFGKLLVEHQAISFMLAEMAMKVELARMSYQRAAWEVDSGRRNTYYASIAKAFAGDIANQLATDAVQILGGNGFNTEYPVEKLMRDAKIYQIYEGTSQIQRLIVAREHIDKYKN train_WT_idx001716 train +nadp+ CCCCCCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MAAGFGRCCRVLRSISRFHWRSQHTKANRQREPGLGFSFEFTEQQKEFQATARKFAREEIIPVAAEYDKTGEYPVPLIRRAWELGLMNTHIPENCGGLGLGTFDACLISEELAYGCTGVQTAIEGNSLGQMPIIIAGNDQQKKKYLGRMTEEPLMCAYCVTEPGAGSDVAGIKTKAEKKGDEYIINGQKMWITNGGKANWYFLLARSDPDPKAPANKAFTGFIVEADTPGIQIGRKELNMGQRCSDTRGIVFEDVKVPKENVLIGDGAGFKVAMGAFDKTRPVVAAGAVGLAQRALDEATKYALERKTFGKLLVEHQAISFMLAEMAMKVELARMSYQRAAWEVDSGRRNTYYASIAKAFAGDIANQLATDAVQILGGNGFNTEYPVEKLMRDAKIYQIYEGTSQIQRLIVAREHIDKYKN train_WT_idx001718 train +nad+ O=C([O-])/C=C/C(=O)[O-] MSASLAINFLNHTYENPFMNASGVHCMSTKELDELKDSRAGAFITKSSTTSKREGNPEPRYFSVPLGSINSMGLPNEGFDYYLKYALEYQKNGSTSTPLFFSVAGMSVEENLKMLQKIQDSDFNGITELNLSCPNVPGKPQVAYDFELTKEILTKVFEFFKKPLGVKLPPYFDFAHFDIMAGILNQLPLSYVNCINSIGNGLYINVETESVVVKPKNGFGGIGGEYVKPTALANVRAFYTRLNPTIKIIGTGGIKTGQDAFEHLLCGATMLQVGTELYKEGVSIFDRLERELKELMDKKGYTSIEQFRGKLNSL train_WT_idx001722 train +nad+ O=C([O-])/C=C/C(=O)[O-] MTASLTTKFLNNTYENPFMNASGVHCMTTQELDELANSKAGAFITKSATTLEREGNPEPRYISVPLGSINSMGLPNEGIDYYLSYVLNRQKNYPDAPAIFFSVAGMSIDENLNLLRKIQDSEFNGITELNLSCPNVPGKPQVAYDFDLTKETLEKVFAFFKKPLGVKLPPYFDFAHFDIMAKILNEFPLAYVNSINSIGNGLFIDVEKESVVVKPKNGFGGIGGEYVKPTALANVRAFYTRLRPEIKVIGTGGIKSGKDAFEHLLCGASMLQIGTELQKEGVKIFERIEKELKDIMEAKGYTSIDQFRGKLNSI train_WT_idx001723 train +l-serine N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MIIGVPKEIKNNENRVALTPGGVSQLISNGHRVLVETGAGLGSGFENEAYESAGAEIIADPKQVWDAEMVMKVKEPLPEEYVYFRKGLVLFTYLHLAAEPELAQALKDKGVTAIAYETVSEGRTLPLLTPMSEVAGRMAAQIGAQFLEKPKGGKGILLAGVPGVSRGKVTIIGGGVVGTNAAKMAVGLGADVTIIDLNADRLRQLDDIFGHQIKTLISNPVNIADAVAEADLLICAVLIPGAKAPTLVTEEMVKQMKPGSVIVDVAIDQGGIVETVDHITTHDQPTYEKHGVVHYAVANMPGAVPRTSTIALTNVTVPYALQIANKGAVKALADNTALRAGLNTANGHVTYEAVARDLGYEYVPAEKALQDESSVAGA train_WT_idx001724 train +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MIIGVPKEIKNNENRVALTPGGVSQLISNGHRVLVETGAGLGSGFENEAYESAGAEIIADPKQVWDAEMVMKVKEPLPEEYVYFRKGLVLFTYLHLAAEPELAQALKDKGVTAIAYETVSEGRTLPLLTPMSEVAGRMAAQIGAQFLEKPKGGKGILLAGVPGVSRGKVTIIGGGVVGTNAAKMAVGLGADVTIIDLNADRLRQLDDIFGHQIKTLISNPVNIADAVAEADLLICAVLIPGAKAPTLVTEEMVKQMKPGSVIVDVAIDQGGIVETVDHITTHDQPTYEKHGVVHYAVANMPGAVPRTSTIALTNVTVPYALQIANKGAVKALADNTALRAGLNTANGHVTYEAVARDLGYEYVPAEKALQDESSVAGA train_WT_idx001725 train +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MANQRMLGFVHTAQRMPDKRPAAERRQDFAEIYARFSDERANEQANRCSQCGVPFCQVHCPVSNNIPDWLKLTSEGRLEEAYEVSQATNNFPEICGRICPQDRLCEGNCVIEQSTHGAVTIGSVEKYINDTAWDQGWVKPRTPSRELGLSVGVIGAGPAGLAAAEELRAKGYEVHVYDRYDRMGGLLVYGIPGFKLEKSVVERRVKLLADAGVIYHPNFEVGRDASLPELRRKHVAVLVATGVYKARDIKAPGSGLGNIVAALDYLTTSNKVSLGDTVEAYENGSLNAAGKHVVVLGGGDTAMDCVRTAIRQGATSVKCLYRRDRKNMPGSQREVAHAEEEGVEFIWQAAPEGFTGDTVVTGVRAVRIHLGVADATGRQTPQVIEGSEFTVQADLVIKALGFEPEDLPNAFDEPELKVTRWGTLLVDHRTKMTNMDGVFAAGDIVRGASLVVWAIRDGRDAAEGIHAYAKAKAEAPVAVAAE train_WT_idx001726 train +nadph N[C@@H](CCC(=O)O)C(=O)O MSKYVDRVIAEVEKKYADEPEFVQTVEEVLSSLGPVVDAHPEYEEVALLERMVIPERVIEFRVPWEDDNGKVHVNTGYRVQFNGAIGPYKGGLRFAPSVNLSIMKFLGFEQAFKDSLTTLPMGGAKGGSDFDPNGKSDREVMRFCQAFMTELYRHIGPDIDVPAGDLGVGAREIGYMYGQYRKIVGGFYNGVLTGKARSFGGSLVRPEATGYGSVYYVEAVMKHENDTLVGKTVALAGFGNVAWGAAKKLAELGAKAVTLSGPDGYIYDPEGITTEEKINYMLEMRASGRNKVQDYADKFGVQFFPGEKPWGQKVDIIMPCATQNDVDLEQAKKIVANNVKYYIEVANMPTTNEALRFLMQQPNMVVAPSKAVNAGGVLVSGFEMSQNSERLSWTAEEVDSKLHQVMTDIHDGSAAAAERYGLGYNLVAGANIVGFQKIADAMMAQGIAW train_WT_idx001727 train +nadph O=C(O)CCC(=O)C(=O)O MSKYVDRVIAEVEKKYADEPEFVQTVEEVLSSLGPVVDAHPEYEEVALLERMVIPERVIEFRVPWEDDNGKVHVNTGYRVQFNGAIGPYKGGLRFAPSVNLSIMKFLGFEQAFKDSLTTLPMGGAKGGSDFDPNGKSDREVMRFCQAFMTELYRHIGPDIDVPAGDLGVGAREIGYMYGQYRKIVGGFYNGVLTGKARSFGGSLVRPEATGYGSVYYVEAVMKHENDTLVGKTVALAGFGNVAWGAAKKLAELGAKAVTLSGPDGYIYDPEGITTEEKINYMLEMRASGRNKVQDYADKFGVQFFPGEKPWGQKVDIIMPCATQNDVDLEQAKKIVANNVKYYIEVANMPTTNEALRFLMQQPNMVVAPSKAVNAGGVLVSGFEMSQNSERLSWTAEEVDSKLHQVMTDIHDGSAAAAERYGLGYNLVAGANIVGFQKIADAMMAQGIAW train_WT_idx001728 train +1,5-anhydro-d-fructose N[C@@H](CCC(=O)O)C(=O)O MSAKQVSKDEEKEALNLFLSTQTIIKEALRKLGYPGDMYELMKEPQRMLTVRIPVKMDNGSVKVFTGYRSQHNDAVGPTKGGVRFHPEVNEEEVKALSIWMTLKCGIANLPYGGGKGGIICDPRTMSFGELERLSRGYVRAISQIVGPTKDIPAPDVYTNSQIMAWMMDEYSRLREFDSPGFITGKPLVLGGSQGRETATAQGVTICIEEAVKKKGIKLQNARIIIQGFGNAGSFLAKFMHDAGAKVIGISDANGGLYNPDGLDIPYLLDKRDSFGMVTNLFTDVITNEELLEKDCDILVPAAISNQITAKNAHNIQASIVVEAANGPTTIDATKILNERGVLLVPDILASAGGVTVSYFEWVQNNQGYYWSEEEVAEKLRSVMVSSFETIYQTAATHKVDMRLAAYMTGIRKSAEASRFRGWV train_WT_idx001729 train +1,5-anhydro-d-fructose N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSAKQVSKDEEKEALNLFLSTQTIIKEALRKLGYPGDMYELMKEPQRMLTVRIPVKMDNGSVKVFTGYRSQHNDAVGPTKGGVRFHPEVNEEEVKALSIWMTLKCGIANLPYGGGKGGIICDPRTMSFGELERLSRGYVRAISQIVGPTKDIPAPDVYTNSQIMAWMMDEYSRLREFDSPGFITGKPLVLGGSQGRETATAQGVTICIEEAVKKKGIKLQNARIIIQGFGNAGSFLAKFMHDAGAKVIGISDANGGLYNPDGLDIPYLLDKRDSFGMVTNLFTDVITNEELLEKDCDILVPAAISNQITAKNAHNIQASIVVEAANGPTTIDATKILNERGVLLVPDILASAGGVTVSYFEWVQNNQGYYWSEEEVAEKLRSVMVSSFETIYQTAATHKVDMRLAAYMTGIRKSAEASRFRGWV train_WT_idx001730 train +1,5-anhydro-d-fructose N MSAKQVSKDEEKEALNLFLSTQTIIKEALRKLGYPGDMYELMKEPQRMLTVRIPVKMDNGSVKVFTGYRSQHNDAVGPTKGGVRFHPEVNEEEVKALSIWMTLKCGIANLPYGGGKGGIICDPRTMSFGELERLSRGYVRAISQIVGPTKDIPAPDVYTNSQIMAWMMDEYSRLREFDSPGFITGKPLVLGGSQGRETATAQGVTICIEEAVKKKGIKLQNARIIIQGFGNAGSFLAKFMHDAGAKVIGISDANGGLYNPDGLDIPYLLDKRDSFGMVTNLFTDVITNEELLEKDCDILVPAAISNQITAKNAHNIQASIVVEAANGPTTIDATKILNERGVLLVPDILASAGGVTVSYFEWVQNNQGYYWSEEEVAEKLRSVMVSSFETIYQTAATHKVDMRLAAYMTGIRKSAEASRFRGWV train_WT_idx001731 train +1,5-anhydro-d-fructose O=C(O)C(=O)Cc1ccccc1 MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE train_WT_idx001734 train +l-homoserine N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE train_WT_idx001736 train +l-homoserine CC[C@H](C)[C@H](N)C(=O)O MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE train_WT_idx001737 train +nadph CC[C@@H](C)C(=O)C(=O)O MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE train_WT_idx001738 train +l-aspartate 4-semialdehyde CSCC[C@H](N)C(=O)O MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE train_WT_idx001739 train +(r)-3-hydroxybutanoate CSCCC(=O)C(=O)O MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE train_WT_idx001740 train +nad+ CCC[C@H](N)C(=O)O MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE train_WT_idx001741 train +(s)-1-phenylethanol CC(C)[C@H](N)C(=O)O MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE train_WT_idx001742 train +nad+ N[C@@H](Cc1ccccc1)C(=O)O MSLVEKTSIIKDFTLFEKMSEHEQVVFCNDPATGLRAIIAIHDTTLGPALGGCRMQPYNSVEEALEDALRLSKGMTYKCAASDVDFGGGKAVIIGDPQKDKSPELFRAFGQFVDSLGGRFYTGTDMGTNMEDFIHAMKETNCIVGVPEAYGGGGDSSIPTAMGVLYGIKATNKMLFGKDDLGGVTYAIQGLGKVGYKVAEGLLEEGAHLFVTDINEQTLEAIQEKAKTTSGSVTVVASDEIYSQEADVFVPCAFGGVVNDETMKQFKVKAIAGSANNQLLTEDHGRHLADKGILYAPDYIVNSGGLIQVADELYEVNKERVLAKTKHIYDAILEVYQQAELDQITTMEAANRMCEQRMAARGRRNSFFTSSVKPKWDIRN train_WT_idx001743 train +nadh N[C@@H](Cc1ccc(O)cc1)C(=O)O MSLVEKTSIIKDFTLFEKMSEHEQVVFCNDPATGLRAIIAIHDTTLGPALGGCRMQPYNSVEEALEDALRLSKGMTYKCAASDVDFGGGKAVIIGDPQKDKSPELFRAFGQFVDSLGGRFYTGTDMGTNMEDFIHAMKETNCIVGVPEAYGGGGDSSIPTAMGVLYGIKATNKMLFGKDDLGGVTYAIQGLGKVGYKVAEGLLEEGAHLFVTDINEQTLEAIQEKAKTTSGSVTVVASDEIYSQEADVFVPCAFGGVVNDETMKQFKVKAIAGSANNQLLTEDHGRHLADKGILYAPDYIVNSGGLIQVADELYEVNKERVLAKTKHIYDAILEVYQQAELDQITTMEAANRMCEQRMAARGRRNSFFTSSVKPKWDIRN train_WT_idx001744 train +acetophenone O=C(O)C(=O)Cc1ccc([O-])cc1 MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE train_WT_idx001745 train +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE train_WT_idx001746 train +nad+ CCCCC(=O)C(=O)[O-] MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE train_WT_idx001747 train +ecgonone methyl ester N[C@@H](Cc1ccccc1)C(=O)O MRDVFEMMDRYGHEQVIFCRHPQTGLKAIIALHNTTAGPALGGCRMIPYASTDEALEDVLRLSKGMTYKCSLADVDFGGGKMVIIGDPKKDKSPELFRVIGRFVGGLNGRFYTGTDMGTNPEDFVHAARESKSFAGLPKSYGGKGDTSIPTALGVFHGMRATARFLWGTDQLKGRVVAIQGVGKVGERLLQLLVEVGAYCKIADIDSVRCEQLKEKYGDKVQLVDVNRIHKESCDIFSPCAKGGVVNDDTIDEFRCLAIVGSANNQLVEDRHGALLQKRSICYAPDYLVNAGGLIQVADELEGFHEERVLAKTEAIYDMVLDIFHRAKNENITTCEAADRIVMERLKKLTDIRRILLEDPRNSARR train_WT_idx001748 train +nadp+ CCSCC[C@H](N)C(=O)O MRDVFEMMDRYGHEQVIFCRHPQTGLKAIIALHNTTAGPALGGCRMIPYASTDEALEDVLRLSKGMTYKCSLADVDFGGGKMVIIGDPKKDKSPELFRVIGRFVGGLNGRFYTGTDMGTNPEDFVHAARESKSFAGLPKSYGGKGDTSIPTALGVFHGMRATARFLWGTDQLKGRVVAIQGVGKVGERLLQLLVEVGAYCKIADIDSVRCEQLKEKYGDKVQLVDVNRIHKESCDIFSPCAKGGVVNDDTIDEFRCLAIVGSANNQLVEDRHGALLQKRSICYAPDYLVNAGGLIQVADELEGFHEERVLAKTEAIYDMVLDIFHRAKNENITTCEAADRIVMERLKKLTDIRRILLEDPRNSARR train_WT_idx001750 train +nadp+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MRDVFEMMDRYGHEQVIFCRHPQTGLKAIIALHNTTAGPALGGCRMIPYASTDEALEDVLRLSKGMTYKCSLADVDFGGGKMVIIGDPKKDKSPELFRVIGRFVGGLNGRFYTGTDMGTNPEDFVHAARESKSFAGLPKSYGGKGDTSIPTALGVFHGMRATARFLWGTDQLKGRVVAIQGVGKVGERLLQLLVEVGAYCKIADIDSVRCEQLKEKYGDKVQLVDVNRIHKESCDIFSPCAKGGVVNDDTIDEFRCLAIVGSANNQLVEDRHGALLQKRSICYAPDYLVNAGGLIQVADELEGFHEERVLAKTEAIYDMVLDIFHRAKNENITTCEAADRIVMERLKKLTDIRRILLEDPRNSARR train_WT_idx001751 train +3-oxooctanoyl-coa N[C@@H](CC(=O)O)C(=O)O MTVLIIGMGNIGKKLVELGNFEKIYAYDRISKDIPGVVRLDEFQVPSDVSTVVECASPEAVKEYSLQILKNPVNYIIISTSAFADEVFRERFFSELKNSPARVFFPSGAIGGLDVLSSIKDFVKNVRIETIKPPKSLGLDLKGKTVVFEGSVEEASKLFPRNINVASTIGLIVGFEKVKVTIVADPAMDHNIHIVRISSAIGNYEFKIENIPSPENPKTSMLTVYSILRTLRNLESKIIFG train_WT_idx001755 train +3-oxopalmitoyl-coa N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MYRYLGEALLLSRAGPAALGSASADSAALLGWARGQPAAAPQPGLALAARRHYSEAVADREDDPNFFKMVEGFFDRGASIVEDKLVEDLRTRESEEQKRNRVRGILRIIKPCNHVLSLSFPIRRDDGSWEVIEGYRAQHSQHRTPCKGGIRYSTDVSVDEVKALASLMTYKCAVVDVPFGGAKAGVKINPKNYTDNELEKITRRFTMELAKKGFIGPGIDVPAPDMSTGEREMSWIADTYASTIGHYDINAHACVTGKPISQGGIHGRISATGRGVFHGIENFINEASYMSILGMTPGFGDKTFVVQGFGNVGLHSMRYLHRFGAKCIAVGESDGSIWNPDGIDPKELEDFKLQHGSILGFPKAKPYEGSILEADCDILIPAASEKQLTKSNAPRVKAKIIAEGANGPTTPEADKIFLERNIMVIPDLYLNAGGVTVSYFEWLKNLNHVSYGRLTFKYERDSNYHLLMSVQESLERKFGKHGGTIPIVPTAEFQDRISGASEKDIVHSGLAYTMERSARQIMRTAMKYNLGLDLRTAAYVNAIEKVFKVYNEAGVTFT train_WT_idx001757 train +nadh N[C@@H](CCC(=O)O)C(=O)O MYRYLGEALLLSRAGPAALGSASADSAALLGWARGQPAAAPQPGLALAARRHYSEAVADREDDPNFFKMVEGFFDRGASIVEDKLVEDLRTRESEEQKRNRVRGILRIIKPCNHVLSLSFPIRRDDGSWEVIEGYRAQHSQHRTPCKGGIRYSTDVSVDEVKALASLMTYKCAVVDVPFGGAKAGVKINPKNYTDNELEKITRRFTMELAKKGFIGPGIDVPAPDMSTGEREMSWIADTYASTIGHYDINAHACVTGKPISQGGIHGRISATGRGVFHGIENFINEASYMSILGMTPGFGDKTFVVQGFGNVGLHSMRYLHRFGAKCIAVGESDGSIWNPDGIDPKELEDFKLQHGSILGFPKAKPYEGSILEADCDILIPAASEKQLTKSNAPRVKAKIIAEGANGPTTPEADKIFLERNIMVIPDLYLNAGGVTVSYFEWLKNLNHVSYGRLTFKYERDSNYHLLMSVQESLERKFGKHGGTIPIVPTAEFQDRISGASEKDIVHSGLAYTMERSARQIMRTAMKYNLGLDLRTAAYVNAIEKVFKVYNEAGVTFT train_WT_idx001758 train +nadh N[C@@H](CCC(=O)O)C(=O)O MYRYLAKALLPSRAGPAALGSAANHSAALLGRGRGQPAAASQPGLALAARRHYSELVADREDDPNFFKMVEGFFDRGASIVEDKLVKDLRTQESEEQKRNRVRGILRIIKPCNHVLSLSFPIRRDDGSWEVIEGYRAQHSQHRTPCKGGIRYSTDVSVDEVKALASLMTYKCAVVDVPFGGAKAGVKINPKNYTENELEKITRRFTMELAKKGFIGPGVDVPAPDMNTGEREMSWIADTYASTIGHYDINAHACVTGKPISQGGIHGRISATGRGVFHGIENFINEASYMSILGMTPGFRDKTFVVQGFGNVGLHSMRYLHRFGAKCIAVGESDGSIWNPDGIDPKELEDFKLQHGSILGFPKAKPYEGSILEVDCDILIPAATEKQLTKSNAPRVKAKIIAEGANGPTTPEADKIFLERNILVIPDLYLNAGGVTVSYFEWLKNLNHVSYGRLTFKYERDSNYHLLLSVQESLERKFGKHGGTIPIVPTAEFQDSISGASEKDIVHSALAYTMERSARQIMHTAMKYNLGLDLRTAAYVNAIEKVFKVYSEAGVTFT train_WT_idx001759 train +5alpha-androstane-3alpha-ol-17-one N MVEIDPFEMAVQQLERAAQFMDISEEALEWLKRPMRIVEVSVPVEMDDGSVKVFTGFRVQHNWARGPTKGGIRWHPAETLSTVKALATWMTWKVAVVDLPYGGGKGGIIVDPKKLSEREQERLARSYIRAVYDVIGPWTDIPAPDVYTNPKIMAWMMDEYETIMRRKGPAFGVITGKPPGVGGIVARMDATARGAAFTIREAAKALGWDDLKGKTIAIQGYGNAGYYLHKIMSEEFGMKVVAVSDSKGGIYNPDGLPPADEVLKWKKEHGSVKDMPGTQNITNEELLELEVDILAPSAIEGVITKENADNVKAKIVAEVANGPVTPEADEILHEKGILQIPDFLCNAGGVTVSYFEWVQNINGFYWTVEETRKRLDDKMTKAFWDVFNTHKEKNIHMRDAAYVVAVSRVYEAMKHRGWVKK train_WT_idx001760 train +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MVEIDPFEMAVQQLERAAQFMDISEEALEWLKRPMRIVEVSVPVEMDDGSVKVFTGFRVQHNWARGPTKGGIRWHPAETLSTVKALATWMTWKVAVVDLPYGGGKGGIIVDPKKLSEREQERLARSYIRAVYDVIGPWTDIPAPDVYTNPKIMAWMMDEYETIMRRKGPAFGVITGKPPGVGGIVARMDATARGAAFTIREAAKALGWDDLKGKTIAIQGYGNAGYYLHKIMSEEFGMKVVAVSDSKGGIYNPDGLPPADEVLKWKKEHGSVKDMPGTQNITNEELLELEVDILAPSAIEGVITKENADNVKAKIVAEVANGPVTPEADEILHEKGILQIPDFLCNAGGVTVSYFEWVQNINGFYWTVEETRKRLDDKMTKAFWDVFNTHKEKNIHMRDAAYVVAVSRVYEAMKHRGWVKK train_WT_idx001761 train +3beta-hydroxy-5beta-androstan-17-one N[C@@H](CCC(=O)O)C(=O)O MVEIDPFEMAVQQLERAAQFMDISEEALEWLKRPMRIVEVSVPVEMDDGSVKVFTGFRVQHNWARGPTKGGIRWHPAETLSTVKALATWMTWKVAVVDLPYGGGKGGIIVDPKKLSEREQERLARSYIRAVYDVIGPWTDIPAPDVYTNPKIMAWMMDEYETIMRRKGPAFGVITGKPPGVGGIVARMDATARGAAFTIREAAKALGWDDLKGKTIAIQGYGNAGYYLHKIMSEEFGMKVVAVSDSKGGIYNPDGLPPADEVLKWKKEHGSVKDMPGTQNITNEELLELEVDILAPSAIEGVITKENADNVKAKIVAEVANGPVTPEADEILHEKGILQIPDFLCNAGGVTVSYFEWVQNINGFYWTVEETRKRLDDKMTKAFWDVFNTHKEKNIHMRDAAYVVAVSRVYEAMKHRGWVKK train_WT_idx001762 train +testosterone N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MVEIDPFEMAVQQLERAAQFMDISEEALEWLKRPMRIVEVSVPVEMDDGSVKVFTGFRVQHNWARGPTKGGIRWHPAETLSTVKALATWMTWKVAVVDLPYGGGKGGIIVDPKKLSEREQERLARSYIRAVYDVIGPWTDIPAPDVYTNPKIMAWMMDEYETIMRRKGPAFGVITGKPPGVGGIVARMDATARGAAFTIREAAKALGWDDLKGKTIAIQGYGNAGYYLHKIMSEEFGMKVVAVSDSKGGIYNPDGLPPADEVLKWKKEHGSVKDMPGTQNITNEELLELEVDILAPSAIEGVITKENADNVKAKIVAEVANGPVTPEADEILHEKGILQIPDFLCNAGGVTVSYFEWVQNINGFYWTVEETRKRLDDKMTKAFWDVFNTHKEKNIHMRDAAYVVAVSRVYEAMKHRGWVKK train_WT_idx001763 train +testosterone N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MVEIDPFEMAVQQLERAAQFMDISEEALEWLKRPMRIVEVSVPVEMDDGSVKVFTGFRVQHNWARGPTKGGIRWHPAETLSTVKALATWMTWKVAVVDLPYGGGKGGIIVDPKKLSEREQERLARSYIRAVYDVIGPWTDIPAPDVYTNPKIMAWMMDEYETIMRRKGPAFGVITGKPPGVGGIVARMDATARGAAFTIREAAKALGWDDLKGKTIAIQGYGNAGYYLHKIMSEEFGMKVVAVSDSKGGIYNPDGLPPADEVLKWKKEHGSVKDMPGTQNITNEELLELEVDILAPSAIEGVITKENADNVKAKIVAEVANGPVTPEADEILHEKGILQIPDFLCNAGGVTVSYFEWVQNINGFYWTVEETRKRLDDKMTKAFWDVFNTHKEKNIHMRDAAYVVAVSRVYEAMKHRGWVKK train_WT_idx001764 train +nadph O=C(O)CCC(=O)C(=O)O MDQTCSLESFLNHVQKRDPHQTEFAQAVREVMTTLWPFLEQNPRYRHMSLLERLVEPERVIQFRVVWLDDKNQVQVNRAWRVQFNSAIGPYKGGMRFHPSVNLSILKFLGFEQTFKNALTTLPMGGGKGGSDFDPKGKSEGEVMRFCQALMTELYRHLGPDTDVPAGDIGVGGREVGFMAGMMRKLSNNSSCVFTGKGLSFGGSLIRPEATGYGLVYFTEAMLKRHGLGFEGMRVAVSGSGNVAQYAIEKAMAFGARVVTASDSSGTVVDESGFTPEKLARLCEIKASRDGRVADYAREFGLTYLEGQQPWSVPVDIALPCATQNELDVDAARVLIANGVKAVAEGANMPTTIEATDLFLEAGVLFAPGKAANAGGVATSGLEMAQNAARLSWKAEKVDARLHHIMLDIHHACVEYGGDNKHTNYVQGANIAGFVKVADAMLAQGVI train_WT_idx001766 train +5alpha-pregnan-3alpha,20alpha-diol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MDQTCSLESFLNHVQKRDPHQTEFAQAVREVMTTLWPFLEQNPRYRHMSLLERLVEPERVIQFRVVWLDDKNQVQVNRAWRVQFNSAIGPYKGGMRFHPSVNLSILKFLGFEQTFKNALTTLPMGGGKGGSDFDPKGKSEGEVMRFCQALMTELYRHLGPDTDVPAGDIGVGGREVGFMAGMMRKLSNNSSCVFTGKGLSFGGSLIRPEATGYGLVYFTEAMLKRHGLGFEGMRVAVSGSGNVAQYAIEKAMAFGARVVTASDSSGTVVDESGFTPEKLARLCEIKASRDGRVADYAREFGLTYLEGQQPWSVPVDIALPCATQNELDVDAARVLIANGVKAVAEGANMPTTIEATDLFLEAGVLFAPGKAANAGGVATSGLEMAQNAARLSWKAEKVDARLHHIMLDIHHACVEYGGDNKHTNYVQGANIAGFVKVADAMLAQGVI train_WT_idx001767 train +20alpha-hydroxy-5alpha-pregnan-3-one CC(C)[C@H](N)C(=O)O MTDVTGAPADVLHTLFHSDQGGHEQVVLCQDRASGLKAVIALHSTALGPALGGTRFYPYANEAEAVADALNLARGMSYKNAMAGLEHGGGKAVIIGDPEQIKSEELLLAYGRFVASLGGRYVTACDVGTYVADMDVVARECRWTTGRSPENGGAGDSSVLTSFGVYQGMRAAAQHLWGDPTLRDRTVGIAGVGKVGHHLVEHLLAEGAHVVVTDVRKDVVRSLTERHPSVVAVADTDALIRVENLDIYAPCALGGALNDETVPVLTAKVVCGAANNQLAHPGVEKDLADRGILYAPDYVVNAGGVIQVADELHGFDFDRCKAKAAKIYDTTLAIFARAKEDGIPPAAAADRIAEQRMAEARARR train_WT_idx001769 train +20alpha-hydroxy-5alpha-pregnan-3-one N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MTDVTGAPADVLHTLFHSDQGGHEQVVLCQDRASGLKAVIALHSTALGPALGGTRFYPYANEAEAVADALNLARGMSYKNAMAGLEHGGGKAVIIGDPEQIKSEELLLAYGRFVASLGGRYVTACDVGTYVADMDVVARECRWTTGRSPENGGAGDSSVLTSFGVYQGMRAAAQHLWGDPTLRDRTVGIAGVGKVGHHLVEHLLAEGAHVVVTDVRKDVVRSLTERHPSVVAVADTDALIRVENLDIYAPCALGGALNDETVPVLTAKVVCGAANNQLAHPGVEKDLADRGILYAPDYVVNAGGVIQVADELHGFDFDRCKAKAAKIYDTTLAIFARAKEDGIPPAAAADRIAEQRMAEARARR train_WT_idx001770 train +nadph N[C@@H](CC(=O)O)C(=O)O MDTARIAVVGAGVVGLSTAVCISKLVPRCSVTIISDKFTPDTTSDVAAGMLIPHTYPDTPIHTQKQWFRETFNHLFAIANSAEAGDAGVHLVSGWQIFQSTPTEEVPFWADVVLGFRKMTEAELKKFPQYVFGQAFTTLKCECPAYLPWLEKRIKGSGGWTLTRRIEDLWELHPSFDIVVNCSGLGSRQLAGDSKIFPVRGQVLQVQAPWVEHFIRDGSGLTYIYPGTSHVTLGGTRQKGDWNLSPDAENSREILSRCCALEPSLHGACNIREKVGLRPYRPGVRLQTELLARDGQRLPVVHHYGHGSGGISVHWGTALEAARLVSECVHALRTPIPKSNL train_WT_idx001771 train +nadph N[C@H](CC(=O)O)C(=O)O MANIIPKIAIIGEGVIGCTSALQISKAIPNAKITVLHDKPFKKSCSAGPAGLFRIDYEENTEYGRASFAWFSHLYRTTKGSETGVKLVSGHIQSDNLESLKQQQRAYGDIVYNFRFLDDRERLDIFPEPSKHCIHYTAYASEGNKYVPYLKNLLLEQKIEFKQQEVTSLDAVADAGYDVIVNCAGLYGGKLAGDDDTCYPIRGVILEVDAPWHKHFNYRDFTTFTIPKEHSVVVGSTKQDNRWDLEITDEDRNDILKRYIALHPGMREPKIIKEWSALRPGRKHVRIEAQKRTSVGNSKDYMVVHHYGHGSNGFTLGWGTAIEATKLVKTALGL train_WT_idx001772 train +20alpha-hydroxy-5beta-pregnan-3-one N[C@H](CCC(=O)O)C(=O)O MANIIPKIAIIGEGVIGCTSALQISKAIPNAKITVLHDKPFKKSCSAGPAGLFRIDYEENTEYGRASFAWFSHLYRTTKGSETGVKLVSGHIQSDNLESLKQQQRAYGDIVYNFRFLDDRERLDIFPEPSKHCIHYTAYASEGNKYVPYLKNLLLEQKIEFKQQEVTSLDAVADAGYDVIVNCAGLYGGKLAGDDDTCYPIRGVILEVDAPWHKHFNYRDFTTFTIPKEHSVVVGSTKQDNRWDLEITDEDRNDILKRYIALHPGMREPKIIKEWSALRPGRKHVRIEAQKRTSVGNSKDYMVVHHYGHGSNGFTLGWGTAIEATKLVKTALGL train_WT_idx001773 train +20alpha-hydroxy-5beta-pregnan-3-one N[C@H](CCC(=O)O)C(=O)O MTPKIAIIGEGVIGCSTALQVAQAVPDARVTVLSDRPFEQTCSFGPAGLFRIDDIANREFGKSTFDWFAHLHRTEKGDKTGVKLLSGHIQSDSKERLEQQQKAYGDIVYNFRFLEKREILDLFPNPSEHCIHYTAFASEGNKYVPYLKFQCQARGVEFLHRKVRDLEELANEGYDVIVNCAGLSGGTLAGDDDSVYPIRGVVLDVEAHWHKHFNYKDFITFTIPKENSVVIGSVKQENRWDLEITDVDRKDILERYVALHPAMREPKILGEWSGLRPARKTIRIEKVEKKSEKSGKKYTVVHHYGHGGNGFTLGWGTAVEATKLVKSALNSSKL train_WT_idx001774 train +pregnanediol CN[C@H](CC(=O)O)C(=O)O MTPKIAIIGEGVIGCSTALQVAQAVPDARVTVLSDRPFEQTCSFGPAGLFRIDDIANREFGKSTFDWFAHLHRTEKGDKTGVKLLSGHIQSDSKERLEQQQKAYGDIVYNFRFLEKREILDLFPNPSEHCIHYTAFASEGNKYVPYLKFQCQARGVEFLHRKVRDLEELANEGYDVIVNCAGLSGGTLAGDDDSVYPIRGVVLDVEAHWHKHFNYKDFITFTIPKENSVVIGSVKQENRWDLEITDVDRKDILERYVALHPAMREPKILGEWSGLRPARKTIRIEKVEKKSEKSGKKYTVVHHYGHGGNGFTLGWGTAVEATKLVKSALNSSKL train_WT_idx001775 train +nadp+ Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C MLYALLLLFGGVSTVSSLRVAVVGEGVIGLSTATAILDLAEKRNIPAPEIHIFHHKPFEKILSRHIAGLFRIDSGSEIDRKYGYDTFEKLATLWREYGGLSGVQLVSGHILSDSKTKLDSQRESYGSLVYNYRDLAEPELFGPTSLFDLPRNTTTRGIHYTAYTSEGLRFCPFLKKELMTKGVRFTQRRIGNLEELGAEFDVVVNSAGLLGGVLAGDDAGNMKPIRGVLIRVDAPWQKHFLYRDFSTITIPVIDHVYMGTVKQEGAFGPNNVTSADIQDITSRYVALQPSFKRVHMLSSFVGYRPGRKQVRVEKQIRETNGSKKFTVVHNYGHSGNGFTLGYGSAVHAAHIVLDLPLDAYHGLVPEPLPINATISEWVKYLDD train_WT_idx001776 train +nadp+ N[C@H](CC(=O)O)C(=O)O MDTARIAVVGAGVVGLSTAVCISKLVPRCSVTIISDKFTPDTTSDVAAGMLIPHTYPDTPIHTQKQWFRETFNHLFAIANSAEAGDAGVHLVSGWQIFQSTPTEEVPFWADVVLGFRKMTEAELKKFPQYVFGQAFTTLKCECPAYLPWLEKRIKGSGGWTLTRRIEDLWELHPSFDIVVNCSGLGSRQLAGDSKIFPVRGQVLQVQAPWVEHFIRDGSGLTYIYPGTSHVTLGGTRQKGDWNLSPDAENSREILSRCCALEPSLHGACNIREKVGLRPYRPGVRLQTELLARDGQRLPVVHHYGHGSGGISVHWGTALEAARLVSECVHALRTPIPKSNL train_WT_idx001777 train +nadp+ CN[C@H](CC(=O)O)C(=O)O MLYALLLLFGGVSTVSSLRVAVVGEGVIGLSTATAILDLAEKRNIPAPEIHIFHHKPFEKILSRHIAGLFRIDSGSEIDRKYGYDTFEKLATLWREYGGLSGVQLVSGHILSDSKTKLDSQRESYGSLVYNYRDLAEPELFGPTSLFDLPRNTTTRGIHYTAYTSEGLRFCPFLKKELMTKGVRFTQRRIGNLEELGAEFDVVVNSAGLLGGVLAGDDAGNMKPIRGVLIRVDAPWQKHFLYRDFSTITIPVIDHVYMGTVKQEGAFGPNNVTSADIQDITSRYVALQPSFKRVHMLSSFVGYRPGRKQVRVEKQIRETNGSKKFTVVHNYGHSGNGFTLGYGSAVHAAHIVLDLPLDAYHGLVPEPLPINATISEWVKYLDD train_WT_idx001780 train +nadp+ C[C@@H](N)C(=O)O MKRHYEAVVIGGGIIGSAIAYYLAKENKNTALFESGTMGGRTTSAAAGMLGAHAECEERDAFFDFAMHSQRLYKGLGEELYALSGVDIRQHNGGMFKLAFSEEDVLQLRQMDDLDSVSWYSKEEVLEKEPYASGDIFGASFIQDDVHVEPYFVCKAYVKAAKMLGAEIFEHTPVLHVERDGEALFIKTPSGDVWANHVVVASGVWSGMFFKQLGLNNAFLPVKGECLSVWNDDIPLTKTLYHDHCYIVPRKSGRLVVGATMKPGDWSETPDLGGLESVMKKAKTMLPAIQNMKVDRFWAGLRPGTKDGKPYIGRHPEDSRILFAAGHFRNGILLAPATGALISDLIMNKEVNQDWLHAFRIDRKEAVQI train_WT_idx001782 train +3alpha-hydroxy-5alpha-pregnan-20-one NCCC[C@H](N)C(=O)O MNVFFMFSLLFLAALGSCADDRNPLAECFQENDYEEFLEIARNGLKATSNPKHVVIVGAGMAGLSAAYVLAGAGHQVTVLEASERPGGRVRTYRNEEAGWYANLGPMRLPEKHRIVREYIRKFDLRLNEFSQENDNAWYFIKNIRKKVGEVKKDPGLLKYPVKPSEAGKSAGQLYEESLGKVVEELKRTNCSYILNKYDTYSTKEYLIKEGDLSPGAVDMIGDLLNEDSGYYVSFIESLKHDDIFAYEKRFDEIVDGMDKLPTAMYRDIQDKVHFNAQVIKIQQNDQKVTVVYETLSKETPSVTADYVIVCTTSRAVRLIKFNPPLLPKKAHALRSVHYRSGTKIFLTCTTKFWEDDGIHGGKSTTDLPSRFIYYPNHNFTNGVGVIIAYGIGDDANFFQALDFKDCADIVFNDLSLIHQLPKKDIQSFCYPSVIQKWSLDKYAMGGITTFTPYQFQHFSDPLTASQGRIYFAGEYTAQAHGWIDSTIKSGLRAARDVNLASENPSGIHLSNDNEL train_WT_idx001784 train +3alpha-hydroxy-5alpha-pregnan-20-one NCCCC[C@H](N)C(=O)O MNVFFMFSLLFLAALGSCADDRNPLAECFQENDYEEFLEIARNGLKATSNPKHVVIVGAGMAGLSAAYVLAGAGHQVTVLEASERPGGRVRTYRNEEAGWYANLGPMRLPEKHRIVREYIRKFDLRLNEFSQENDNAWYFIKNIRKKVGEVKKDPGLLKYPVKPSEAGKSAGQLYEESLGKVVEELKRTNCSYILNKYDTYSTKEYLIKEGDLSPGAVDMIGDLLNEDSGYYVSFIESLKHDDIFAYEKRFDEIVDGMDKLPTAMYRDIQDKVHFNAQVIKIQQNDQKVTVVYETLSKETPSVTADYVIVCTTSRAVRLIKFNPPLLPKKAHALRSVHYRSGTKIFLTCTTKFWEDDGIHGGKSTTDLPSRFIYYPNHNFTNGVGVIIAYGIGDDANFFQALDFKDCADIVFNDLSLIHQLPKKDIQSFCYPSVIQKWSLDKYAMGGITTFTPYQFQHFSDPLTASQGRIYFAGEYTAQAHGWIDSTIKSGLRAARDVNLASENPSGIHLSNDNEL train_WT_idx001785 train +nadph N[C@@H](Cc1cnc[nH]1)C(=O)O MNVFFMFSLLFLAALGSCADDRNPLAECFQENDYEEFLEIARNGLKATSNPKHVVIVGAGMAGLSAAYVLAGAGHQVTVLEASERPGGRVRTYRNEEAGWYANLGPMRLPEKHRIVREYIRKFDLRLNEFSQENDNAWYFIKNIRKKVGEVKKDPGLLKYPVKPSEAGKSAGQLYEESLGKVVEELKRTNCSYILNKYDTYSTKEYLIKEGDLSPGAVDMIGDLLNEDSGYYVSFIESLKHDDIFAYEKRFDEIVDGMDKLPTAMYRDIQDKVHFNAQVIKIQQNDQKVTVVYETLSKETPSVTADYVIVCTTSRAVRLIKFNPPLLPKKAHALRSVHYRSGTKIFLTCTTKFWEDDGIHGGKSTTDLPSRFIYYPNHNFTNGVGVIIAYGIGDDANFFQALDFKDCADIVFNDLSLIHQLPKKDIQSFCYPSVIQKWSLDKYAMGGITTFTPYQFQHFSDPLTASQGRIYFAGEYTAQAHGWIDSTIKSGLRAARDVNLASENPSGIHLSNDNEL train_WT_idx001788 train +nadph CCC[C@H](N)C(=O)O MNVFFMFSLLFLAALGSCADDRNPLAECFQENDYEEFLEIARNGLKATSNPKHVVIVGAGMAGLSAAYVLAGAGHQVTVLEASERPGGRVRTYRNEEAGWYANLGPMRLPEKHRIVREYIRKFDLRLNEFSQENDNAWYFIKNIRKKVGEVKKDPGLLKYPVKPSEAGKSAGQLYEESLGKVVEELKRTNCSYILNKYDTYSTKEYLIKEGDLSPGAVDMIGDLLNEDSGYYVSFIESLKHDDIFAYEKRFDEIVDGMDKLPTAMYRDIQDKVHFNAQVIKIQQNDQKVTVVYETLSKETPSVTADYVIVCTTSRAVRLIKFNPPLLPKKAHALRSVHYRSGTKIFLTCTTKFWEDDGIHGGKSTTDLPSRFIYYPNHNFTNGVGVIIAYGIGDDANFFQALDFKDCADIVFNDLSLIHQLPKKDIQSFCYPSVIQKWSLDKYAMGGITTFTPYQFQHFSDPLTASQGRIYFAGEYTAQAHGWIDSTIKSGLRAARDVNLASENPSGIHLSNDNEL train_WT_idx001789 train +nadp+ N=C(N)NCCC[C@H](N)C(=O)O MNVFFMFSLLFLAALGSCADDRNPLAECFQENDYEEFLEIARNGLKATSNPKHVVIVGAGMAGLSAAYVLAGAGHQVTVLEASERPGGRVRTYRNEEAGWYANLGPMRLPEKHRIVREYIRKFDLRLNEFSQENDNAWYFIKNIRKKVGEVKKDPGLLKYPVKPSEAGKSAGQLYEESLGKVVEELKRTNCSYILNKYDTYSTKEYLIKEGDLSPGAVDMIGDLLNEDSGYYVSFIESLKHDDIFAYEKRFDEIVDGMDKLPTAMYRDIQDKVHFNAQVIKIQQNDQKVTVVYETLSKETPSVTADYVIVCTTSRAVRLIKFNPPLLPKKAHALRSVHYRSGTKIFLTCTTKFWEDDGIHGGKSTTDLPSRFIYYPNHNFTNGVGVIIAYGIGDDANFFQALDFKDCADIVFNDLSLIHQLPKKDIQSFCYPSVIQKWSLDKYAMGGITTFTPYQFQHFSDPLTASQGRIYFAGEYTAQAHGWIDSTIKSGLRAARDVNLASENPSGIHLSNDNEL train_WT_idx001790 train +nadp+ CCCC[C@H](N)C(=O)O MNVFFMFSLLFLAALGSCADDRNPLAECFQENDYEEFLEIARNGLKATSNPKHVVIVGAGMAGLSAAYVLAGAGHQVTVLEASERPGGRVRTYRNEEAGWYANLGPMRLPEKHRIVREYIRKFDLRLNEFSQENDNAWYFIKNIRKKVGEVKKDPGLLKYPVKPSEAGKSAGQLYEESLGKVVEELKRTNCSYILNKYDTYSTKEYLIKEGDLSPGAVDMIGDLLNEDSGYYVSFIESLKHDDIFAYEKRFDEIVDGMDKLPTAMYRDIQDKVHFNAQVIKIQQNDQKVTVVYETLSKETPSVTADYVIVCTTSRAVRLIKFNPPLLPKKAHALRSVHYRSGTKIFLTCTTKFWEDDGIHGGKSTTDLPSRFIYYPNHNFTNGVGVIIAYGIGDDANFFQALDFKDCADIVFNDLSLIHQLPKKDIQSFCYPSVIQKWSLDKYAMGGITTFTPYQFQHFSDPLTASQGRIYFAGEYTAQAHGWIDSTIKSGLRAARDVNLASENPSGIHLSNDNEL train_WT_idx001791 train +nadh CC(C)C[C@H](N)C(=O)O MNDFLLLLLVLFLGVPRSENHVINLEECFQEPEYENWLATASHGLTKTLNPKKIVIVGAGISGLTAAKLFREAGHEVVILEASDRVGGRIKTHREDGWYVDVGPMRVPQTHRIVREYIKKFNISLNPFRQTDENAWYLIKHVRQKMSANNPENFGYQLNPNERGKSASQLFDETLDKVTDDCTLQKEKYDSFSTKEYLIKEGKLSTGAVEMIGDFLNEEAGFHNSFLISVMDHFLFLNNSFDEITGGFDQLPERFFKDMDSIVHLNSTVEKIVHINNKVTVFYEGLSTNMRLVADYVLITATARATRLIKFVPPLSIPKTRALRSLIYASATKIILVCTDKFWEKDGIHGGRSITDLPSRVIYYPNHDFTNGIGVLLASYTWYSDSEFYTTLSDEKCVDVVMDDLVEIHNVSKDYLKSVCGKHVVQKWALDQYSMGAFSTYTPYQITHYSQMLAQNEGRIYFAGEYTAHPHGWIETSMKSAIREAINIHNA train_WT_idx001793 train +nadh O=C(O)[C@@H]1CCCN1 MNDFLLLLLVLFLGVPRSENHVINLEECFQEPEYENWLATASHGLTKTLNPKKIVIVGAGISGLTAAKLFREAGHEVVILEASDRVGGRIKTHREDGWYVDVGPMRVPQTHRIVREYIKKFNISLNPFRQTDENAWYLIKHVRQKMSANNPENFGYQLNPNERGKSASQLFDETLDKVTDDCTLQKEKYDSFSTKEYLIKEGKLSTGAVEMIGDFLNEEAGFHNSFLISVMDHFLFLNNSFDEITGGFDQLPERFFKDMDSIVHLNSTVEKIVHINNKVTVFYEGLSTNMRLVADYVLITATARATRLIKFVPPLSIPKTRALRSLIYASATKIILVCTDKFWEKDGIHGGRSITDLPSRVIYYPNHDFTNGIGVLLASYTWYSDSEFYTTLSDEKCVDVVMDDLVEIHNVSKDYLKSVCGKHVVQKWALDQYSMGAFSTYTPYQITHYSQMLAQNEGRIYFAGEYTAHPHGWIETSMKSAIREAINIHNA train_WT_idx001795 train +oxaloacetate N[C@@H](CO)C(=O)O MNDFLLLLLVLFLGVPRSENHVINLEECFQEPEYENWLATASHGLTKTLNPKKIVIVGAGISGLTAAKLFREAGHEVVILEASDRVGGRIKTHREDGWYVDVGPMRVPQTHRIVREYIKKFNISLNPFRQTDENAWYLIKHVRQKMSANNPENFGYQLNPNERGKSASQLFDETLDKVTDDCTLQKEKYDSFSTKEYLIKEGKLSTGAVEMIGDFLNEEAGFHNSFLISVMDHFLFLNNSFDEITGGFDQLPERFFKDMDSIVHLNSTVEKIVHINNKVTVFYEGLSTNMRLVADYVLITATARATRLIKFVPPLSIPKTRALRSLIYASATKIILVCTDKFWEKDGIHGGRSITDLPSRVIYYPNHDFTNGIGVLLASYTWYSDSEFYTTLSDEKCVDVVMDDLVEIHNVSKDYLKSVCGKHVVQKWALDQYSMGAFSTYTPYQITHYSQMLAQNEGRIYFAGEYTAHPHGWIETSMKSAIREAINIHNA train_WT_idx001796 train +nad+ NCC[C@H](N)C(=O)O MNDFLLLLLVLFLGVPRSENHVINLEECFQEPEYENWLATASHGLTKTLNPKKIVIVGAGISGLTAAKLFREAGHEVVILEASDRVGGRIKTHREDGWYVDVGPMRVPQTHRIVREYIKKFNISLNPFRQTDENAWYLIKHVRQKMSANNPENFGYQLNPNERGKSASQLFDETLDKVTDDCTLQKEKYDSFSTKEYLIKEGKLSTGAVEMIGDFLNEEAGFHNSFLISVMDHFLFLNNSFDEITGGFDQLPERFFKDMDSIVHLNSTVEKIVHINNKVTVFYEGLSTNMRLVADYVLITATARATRLIKFVPPLSIPKTRALRSLIYASATKIILVCTDKFWEKDGIHGGRSITDLPSRVIYYPNHDFTNGIGVLLASYTWYSDSEFYTTLSDEKCVDVVMDDLVEIHNVSKDYLKSVCGKHVVQKWALDQYSMGAFSTYTPYQITHYSQMLAQNEGRIYFAGEYTAHPHGWIETSMKSAIREAINIHNA train_WT_idx001799 train +l-malate CC[C@H](C)[C@H](N)C(=O)O MNDFLLLLLVLFLGVPRSENHVINLEECFQEPEYENWLATASHGLTKTLNPKKIVIVGAGISGLTAAKLFREAGHEVVILEASDRVGGRIKTHREDGWYVDVGPMRVPQTHRIVREYIKKFNISLNPFRQTDENAWYLIKHVRQKMSANNPENFGYQLNPNERGKSASQLFDETLDKVTDDCTLQKEKYDSFSTKEYLIKEGKLSTGAVEMIGDFLNEEAGFHNSFLISVMDHFLFLNNSFDEITGGFDQLPERFFKDMDSIVHLNSTVEKIVHINNKVTVFYEGLSTNMRLVADYVLITATARATRLIKFVPPLSIPKTRALRSLIYASATKIILVCTDKFWEKDGIHGGRSITDLPSRVIYYPNHDFTNGIGVLLASYTWYSDSEFYTTLSDEKCVDVVMDDLVEIHNVSKDYLKSVCGKHVVQKWALDQYSMGAFSTYTPYQITHYSQMLAQNEGRIYFAGEYTAHPHGWIETSMKSAIREAINIHNA train_WT_idx001800 train +nadph N[C@@H](Cc1cnc[nH]1)C(=O)O MNDFLLLLLVLFLGVPRSENHVINLEECFQEPEYENWLATASHGLTKTLNPKKIVIVGAGISGLTAAKLFREAGHEVVILEASDRVGGRIKTHREDGWYVDVGPMRVPQTHRIVREYIKKFNISLNPFRQTDENAWYLIKHVRQKMSANNPENFGYQLNPNERGKSASQLFDETLDKVTDDCTLQKEKYDSFSTKEYLIKEGKLSTGAVEMIGDFLNEEAGFHNSFLISVMDHFLFLNNSFDEITGGFDQLPERFFKDMDSIVHLNSTVEKIVHINNKVTVFYEGLSTNMRLVADYVLITATARATRLIKFVPPLSIPKTRALRSLIYASATKIILVCTDKFWEKDGIHGGRSITDLPSRVIYYPNHDFTNGIGVLLASYTWYSDSEFYTTLSDEKCVDVVMDDLVEIHNVSKDYLKSVCGKHVVQKWALDQYSMGAFSTYTPYQITHYSQMLAQNEGRIYFAGEYTAHPHGWIETSMKSAIREAINIHNA train_WT_idx001801 train +nadh CCC[C@H](N)C(=O)O MNDFLLLLLVLFLGVPRSENHVINLEECFQEPEYENWLATASHGLTKTLNPKKIVIVGAGISGLTAAKLFREAGHEVVILEASDRVGGRIKTHREDGWYVDVGPMRVPQTHRIVREYIKKFNISLNPFRQTDENAWYLIKHVRQKMSANNPENFGYQLNPNERGKSASQLFDETLDKVTDDCTLQKEKYDSFSTKEYLIKEGKLSTGAVEMIGDFLNEEAGFHNSFLISVMDHFLFLNNSFDEITGGFDQLPERFFKDMDSIVHLNSTVEKIVHINNKVTVFYEGLSTNMRLVADYVLITATARATRLIKFVPPLSIPKTRALRSLIYASATKIILVCTDKFWEKDGIHGGRSITDLPSRVIYYPNHDFTNGIGVLLASYTWYSDSEFYTTLSDEKCVDVVMDDLVEIHNVSKDYLKSVCGKHVVQKWALDQYSMGAFSTYTPYQITHYSQMLAQNEGRIYFAGEYTAHPHGWIETSMKSAIREAINIHNA train_WT_idx001802 train +nadh CSCC[C@H](N)C(=O)O MNDFLLLLLVLFLGVPRSENHVINLEECFQEPEYENWLATASHGLTKTLNPKKIVIVGAGISGLTAAKLFREAGHEVVILEASDRVGGRIKTHREDGWYVDVGPMRVPQTHRIVREYIKKFNISLNPFRQTDENAWYLIKHVRQKMSANNPENFGYQLNPNERGKSASQLFDETLDKVTDDCTLQKEKYDSFSTKEYLIKEGKLSTGAVEMIGDFLNEEAGFHNSFLISVMDHFLFLNNSFDEITGGFDQLPERFFKDMDSIVHLNSTVEKIVHINNKVTVFYEGLSTNMRLVADYVLITATARATRLIKFVPPLSIPKTRALRSLIYASATKIILVCTDKFWEKDGIHGGRSITDLPSRVIYYPNHDFTNGIGVLLASYTWYSDSEFYTTLSDEKCVDVVMDDLVEIHNVSKDYLKSVCGKHVVQKWALDQYSMGAFSTYTPYQITHYSQMLAQNEGRIYFAGEYTAHPHGWIETSMKSAIREAINIHNA train_WT_idx001803 train +nadh CCCC[C@H](N)C(=O)O MNDFLLLLLVLFLGVPRSENHVINLEECFQEPEYENWLATASHGLTKTLNPKKIVIVGAGISGLTAAKLFREAGHEVVILEASDRVGGRIKTHREDGWYVDVGPMRVPQTHRIVREYIKKFNISLNPFRQTDENAWYLIKHVRQKMSANNPENFGYQLNPNERGKSASQLFDETLDKVTDDCTLQKEKYDSFSTKEYLIKEGKLSTGAVEMIGDFLNEEAGFHNSFLISVMDHFLFLNNSFDEITGGFDQLPERFFKDMDSIVHLNSTVEKIVHINNKVTVFYEGLSTNMRLVADYVLITATARATRLIKFVPPLSIPKTRALRSLIYASATKIILVCTDKFWEKDGIHGGRSITDLPSRVIYYPNHDFTNGIGVLLASYTWYSDSEFYTTLSDEKCVDVVMDDLVEIHNVSKDYLKSVCGKHVVQKWALDQYSMGAFSTYTPYQITHYSQMLAQNEGRIYFAGEYTAHPHGWIETSMKSAIREAINIHNA train_WT_idx001804 train +oxaloacetate C[C@H](N)C(=O)O DDRRSPLEECFQQNDYEEFLEIAKNGLKKTXNPKHVXV train_WT_idx001805 train +nad+ NCCC[C@H](N)C(=O)O DDRRSPLEECFQQNDYEEFLEIAKNGLKKTXNPKHVXV train_WT_idx001806 train +l-malate NCCCC[C@H](N)C(=O)O DDRRSPLEECFQQNDYEEFLEIAKNGLKKTXNPKHVXV train_WT_idx001807 train +oxaloacetate N=C(O)CC[C@H](N)C(=O)O DDRRSPLEECFQQNDYEEFLEIAKNGLKKTXNPKHVXV train_WT_idx001808 train +nadh CC[C@H](N)C(=O)O DDRRSPLEECFQQNDYEEFLEIAKNGLKKTXNPKHVXV train_WT_idx001809 train +nad+ N[C@@H](Cc1ccccc1)C(=O)O DDRRSPLEECFQQNDYEEFLEIAKNGLKKTXNPKHVXV train_WT_idx001811 train +nad+ N[C@@H](Cc1ccc(O)cc1)C(=O)O DDRRSPLEECFQQNDYEEFLEIAKNGLKKTXNPKHVXV train_WT_idx001812 train +nad+ CC(C)C[C@H](N)C(=O)O SCADDRNPLEECFRETDYEEFLEIARNGLTVTSNPKHVVIVGAGMAGLSAAYVLAGAGHQVTVLEASERVGGRVRTYRKKDWYANLGPMRLPTKHRIVREYIRKFGLQLNEFFQENENAWYFIKNIRKRVREVKNNPGILEYPVKPSEEGKSAAQLYVESLRKVVKELKRTNCKYILDKYDTYSTKEYLLKEGNLSPGAVDMIGDLLNEDSGYYVSFIESLKHDDIFGYEKRFDEIVGGMDQLPTSMYEAIKEKVQVHFNARVIEIQQNDRETKVTYQTSANEMPSVTADYVIVCTTSRAARRIKFEPPLPPKKAHALRSVHYRSGTKIFLTCKRKFWEDDGIRGGKSTTDLPSRFIYYPNHNFTSGVGVIIAYGIGDDANFFQALDFKDCADIVINDLSLIHQLPKEDIQTFCRPSMIQRWSLDKYAMGGITTFTPYQFQHFSEALTAPFKRIYFAGEYTAQFHGWIDSTIKSGLTAARDVNRASENPSGIHLSNDN train_WT_idx001814 train +3-acetylpyridine-adenine dinucleotide N[C@@H](Cc1ccccc1)C(=O)O DDRRSPLEECFQQNDYEEFLEIARNSQLYQESLREDSSYHLSFIESLKSDALFSYEKKFWEADGIHGGKVINDLSLIHDLPKREIQALCYPSIKK train_WT_idx001815 train +nadh CSCC[C@H](N)C(=O)O DDRRSPLEECFQQNDYEEFLEIARNSQLYQESLREDSSYHLSFIESLKSDALFSYEKKFWEADGIHGGKVINDLSLIHDLPKREIQALCYPSIKK train_WT_idx001816 train +nadh CC(C)C[C@H](N)C(=O)O DDRRSPLEECFQQNDYEEFLEIARNSQLYQESLREDSSYHLSFIESLKSDALFSYEKKFWEADGIHGGKVINDLSLIHDLPKREIQALCYPSIKK train_WT_idx001817 train +nadh N=C(O)C[C@H](N)C(=O)O MNVFSIFSLVFLAAFGSCADDRRSALEECFREADYEEFLEIARNGLKKTSNPKHVVVVGAGMAGLSAAYVLAGAGHRVTLLEASDRVGGRVNTYRDEKEGWYVNMGPMRLPERHRIVRTYIAKFGLKLNEFFQENENAWYFIRNIRKRVWEVKKDPGVFKYPVKPSEEGKSASQLYRESLKKVIEELKRTNCSYILDKYDTYSTKEYLIKEGNLSRGAVDMIGDLLNEDSSYYLSFIESLKNDDLFSYEKRFDEISDGFDQLPKSMHQAIAEMVHLNAQVIKIQRDAEKVRVAYQTPAKTLSYVTADYVIVCATSRAVRRISFEPPLPPKKAHALRSIHYKSATKIFLTCTRKFWEADGIHGGKSTTDLPSRFIYYPNHNFTSGVGVIVAYVLADDSDFFQALDIKTSADIVINDLSLIHQLPKNEIQALCYPSLIKKWSLDKYTMGALTSFTPYQFQDYIETVAAPVGRIYFAGEYTATVHGWLDSTIKSGLTAARNVNRASQKPSRIHLINDNQL train_WT_idx001818 train +nadh N=C(N)NCCC[C@H](N)C(=O)O MNVFSIFSLVFLAAFGSCADDRRSALEECFREADYEEFLEIARNGLKKTSNPKHVVVVGAGMAGLSAAYVLAGAGHRVTLLEASDRVGGRVNTYRDEKEGWYVNMGPMRLPERHRIVRTYIAKFGLKLNEFFQENENAWYFIRNIRKRVWEVKKDPGVFKYPVKPSEEGKSASQLYRESLKKVIEELKRTNCSYILDKYDTYSTKEYLIKEGNLSRGAVDMIGDLLNEDSSYYLSFIESLKNDDLFSYEKRFDEISDGFDQLPKSMHQAIAEMVHLNAQVIKIQRDAEKVRVAYQTPAKTLSYVTADYVIVCATSRAVRRISFEPPLPPKKAHALRSIHYKSATKIFLTCTRKFWEADGIHGGKSTTDLPSRFIYYPNHNFTSGVGVIVAYVLADDSDFFQALDIKTSADIVINDLSLIHQLPKNEIQALCYPSLIKKWSLDKYTMGALTSFTPYQFQDYIETVAAPVGRIYFAGEYTATVHGWLDSTIKSGLTAARNVNRASQKPSRIHLINDNQL train_WT_idx001819 train +oxaloacetate CC(C)C[C@H](N)C(=O)O MNVFSIFSLVFLAAFGSCADDRRSALEECFREADYEEFLEIARNGLKKTSNPKHVVVVGAGMAGLSAAYVLAGAGHRVTLLEASDRVGGRVNTYRDEKEGWYVNMGPMRLPERHRIVRTYIAKFGLKLNEFFQENENAWYFIRNIRKRVWEVKKDPGVFKYPVKPSEEGKSASQLYRESLKKVIEELKRTNCSYILDKYDTYSTKEYLIKEGNLSRGAVDMIGDLLNEDSSYYLSFIESLKNDDLFSYEKRFDEISDGFDQLPKSMHQAIAEMVHLNAQVIKIQRDAEKVRVAYQTPAKTLSYVTADYVIVCATSRAVRRISFEPPLPPKKAHALRSIHYKSATKIFLTCTRKFWEADGIHGGKSTTDLPSRFIYYPNHNFTSGVGVIVAYVLADDSDFFQALDIKTSADIVINDLSLIHQLPKNEIQALCYPSLIKKWSLDKYTMGALTSFTPYQFQDYIETVAAPVGRIYFAGEYTATVHGWLDSTIKSGLTAARNVNRASQKPSRIHLINDNQL train_WT_idx001821 train +oxaloacetate CC[C@H](C)[C@H](N)C(=O)O MNVFSIFSLVFLAAFGSCADDRRSALEECFREADYEEFLEIARNGLKKTSNPKHVVVVGAGMAGLSAAYVLAGAGHRVTLLEASDRVGGRVNTYRDEKEGWYVNMGPMRLPERHRIVRTYIAKFGLKLNEFFQENENAWYFIRNIRKRVWEVKKDPGVFKYPVKPSEEGKSASQLYRESLKKVIEELKRTNCSYILDKYDTYSTKEYLIKEGNLSRGAVDMIGDLLNEDSSYYLSFIESLKNDDLFSYEKRFDEISDGFDQLPKSMHQAIAEMVHLNAQVIKIQRDAEKVRVAYQTPAKTLSYVTADYVIVCATSRAVRRISFEPPLPPKKAHALRSIHYKSATKIFLTCTRKFWEADGIHGGKSTTDLPSRFIYYPNHNFTSGVGVIVAYVLADDSDFFQALDIKTSADIVINDLSLIHQLPKNEIQALCYPSLIKKWSLDKYTMGALTSFTPYQFQDYIETVAAPVGRIYFAGEYTATVHGWLDSTIKSGLTAARNVNRASQKPSRIHLINDNQL train_WT_idx001822 train +oxaloacetate N=C(O)CC[C@H](N)C(=O)O MNVFSIFSLVFLAAFGSCADDRRSALEECFREADYEEFLEIARNGLKKTSNPKHVVVVGAGMAGLSAAYVLAGAGHRVTLLEASDRVGGRVNTYRDEKEGWYVNMGPMRLPERHRIVRTYIAKFGLKLNEFFQENENAWYFIRNIRKRVWEVKKDPGVFKYPVKPSEEGKSASQLYRESLKKVIEELKRTNCSYILDKYDTYSTKEYLIKEGNLSRGAVDMIGDLLNEDSSYYLSFIESLKNDDLFSYEKRFDEISDGFDQLPKSMHQAIAEMVHLNAQVIKIQRDAEKVRVAYQTPAKTLSYVTADYVIVCATSRAVRRISFEPPLPPKKAHALRSIHYKSATKIFLTCTRKFWEADGIHGGKSTTDLPSRFIYYPNHNFTSGVGVIVAYVLADDSDFFQALDIKTSADIVINDLSLIHQLPKNEIQALCYPSLIKKWSLDKYTMGALTSFTPYQFQDYIETVAAPVGRIYFAGEYTATVHGWLDSTIKSGLTAARNVNRASQKPSRIHLINDNQL train_WT_idx001823 train +nadh N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MNVFSIFSLVFLAAFGSCADDRRSALEECFREADYEEFLEIARNGLKKTSNPKHVVVVGAGMAGLSAAYVLAGAGHRVTLLEASDRVGGRVNTYRDEKEGWYVNMGPMRLPERHRIVRTYIAKFGLKLNEFFQENENAWYFIRNIRKRVWEVKKDPGVFKYPVKPSEEGKSASQLYRESLKKVIEELKRTNCSYILDKYDTYSTKEYLIKEGNLSRGAVDMIGDLLNEDSSYYLSFIESLKNDDLFSYEKRFDEISDGFDQLPKSMHQAIAEMVHLNAQVIKIQRDAEKVRVAYQTPAKTLSYVTADYVIVCATSRAVRRISFEPPLPPKKAHALRSIHYKSATKIFLTCTRKFWEADGIHGGKSTTDLPSRFIYYPNHNFTSGVGVIVAYVLADDSDFFQALDIKTSADIVINDLSLIHQLPKNEIQALCYPSLIKKWSLDKYTMGALTSFTPYQFQDYIETVAAPVGRIYFAGEYTATVHGWLDSTIKSGLTAARNVNRASQKPSRIHLINDNQL train_WT_idx001824 train +nadh N[C@@H](CCC(=O)O)C(=O)O MNVFSIFSLVFLAAFGSCADDRRSALEECFREADYEEFLEIARNGLKKTSNPKHVVVVGAGMAGLSAAYVLAGAGHRVTLLEASDRVGGRVNTYRDEKEGWYVNMGPMRLPERHRIVRTYIAKFGLKLNEFFQENENAWYFIRNIRKRVWEVKKDPGVFKYPVKPSEEGKSASQLYRESLKKVIEELKRTNCSYILDKYDTYSTKEYLIKEGNLSRGAVDMIGDLLNEDSSYYLSFIESLKNDDLFSYEKRFDEISDGFDQLPKSMHQAIAEMVHLNAQVIKIQRDAEKVRVAYQTPAKTLSYVTADYVIVCATSRAVRRISFEPPLPPKKAHALRSIHYKSATKIFLTCTRKFWEADGIHGGKSTTDLPSRFIYYPNHNFTSGVGVIVAYVLADDSDFFQALDIKTSADIVINDLSLIHQLPKNEIQALCYPSLIKKWSLDKYTMGALTSFTPYQFQDYIETVAAPVGRIYFAGEYTATVHGWLDSTIKSGLTAARNVNRASQKPSRIHLINDNQL train_WT_idx001825 train +nadph N[C@@H](Cc1ccccc1)C(=O)O MNVFSIFSLVFLAAFGSCADDRRSALEECFREADYEEFLEIARNGLKKTSNPKHVVVVGAGMAGLSAAYVLAGAGHRVTLLEASDRVGGRVNTYRDEKEGWYVNMGPMRLPERHRIVRTYIAKFGLKLNEFFQENENAWYFIRNIRKRVWEVKKDPGVFKYPVKPSEEGKSASQLYRESLKKVIEELKRTNCSYILDKYDTYSTKEYLIKEGNLSRGAVDMIGDLLNEDSSYYLSFIESLKNDDLFSYEKRFDEISDGFDQLPKSMHQAIAEMVHLNAQVIKIQRDAEKVRVAYQTPAKTLSYVTADYVIVCATSRAVRRISFEPPLPPKKAHALRSIHYKSATKIFLTCTRKFWEADGIHGGKSTTDLPSRFIYYPNHNFTSGVGVIVAYVLADDSDFFQALDIKTSADIVINDLSLIHQLPKNEIQALCYPSLIKKWSLDKYTMGALTSFTPYQFQDYIETVAAPVGRIYFAGEYTATVHGWLDSTIKSGLTAARNVNRASQKPSRIHLINDNQL train_WT_idx001826 train +deamino-nadh N[C@@H](CC(=O)O)C(=O)O MNVFSIFSLVFLAAFGSCADDRRSALEECFREADYEEFLEIARNGLKKTSNPKHVVVVGAGMAGLSAAYVLAGAGHRVTLLEASDRVGGRVNTYRDEKEGWYVNMGPMRLPERHRIVRTYIAKFGLKLNEFFQENENAWYFIRNIRKRVWEVKKDPGVFKYPVKPSEEGKSASQLYRESLKKVIEELKRTNCSYILDKYDTYSTKEYLIKEGNLSRGAVDMIGDLLNEDSSYYLSFIESLKNDDLFSYEKRFDEISDGFDQLPKSMHQAIAEMVHLNAQVIKIQRDAEKVRVAYQTPAKTLSYVTADYVIVCATSRAVRRISFEPPLPPKKAHALRSIHYKSATKIFLTCTRKFWEADGIHGGKSTTDLPSRFIYYPNHNFTSGVGVIVAYVLADDSDFFQALDIKTSADIVINDLSLIHQLPKNEIQALCYPSLIKKWSLDKYTMGALTSFTPYQFQDYIETVAAPVGRIYFAGEYTATVHGWLDSTIKSGLTAARNVNRASQKPSRIHLINDNQL train_WT_idx001827 train +nadh NCCc1ccc(O)cc1 KFALFSVLTLLSFHAVFSFTPLHTQHPLDPITKEEFLAVQTIVQNKYPISNNKLAFHYIGVDDPEKDLVLKYETSPTLISIPRKIFVVAIINSQTHEILIDLTIKSIVSDNIHNGYGFPVLSAAEQFLAIDLPLKYPPFIASVNKRGLNISEIVCSSFTMGWFGEEKNSRTVRVDCFMKESTVNIYVRPITGITIVADLDLMKIVEYHDRDTEAVPTAENTEYQVSKQSPPFGPKQHSLTSHQPQGPGFQINGTSVSWANWKFHIGFDVRAGIVISLASIYDLEKHKSRRVLYKGYISELFVPYQDPTEEFYFKTFFDSGEFGFGLSTVSLIPNRDCPPHAQFIDTYIHSADGTPIFLENAICVFEQYGNIMWRHTETGIPNESIEESRTEVDLAIRTVVTVGNYDNVLDWEFKTSGWMKPSIALSGILEIKGTNIKHKDEIKEEIHGKLVSANSIGIYHDHFYIYYLDFDIDGTQNSFEKTSLKTVRIVDGGSKRKSYWTTETQTAKTESDAKITIGLAPAELVVVNPNIKTAVGNEVGYRLIPAIPAHPLLTEDDYPQIRGAFTNYNVWVTPYNRTEKWAGGLYVDHSRGDDTLAVWTKKNREIVNKDIVMWHVVGIHHVPAQEDFPIMPLLSTSFELRPTNFFERNPVLKTLPPRDFTWPGCSN train_WT_idx001828 train +nadh COc1ccc(CCN)cc1 KFALFSVLTLLSFHAVFSFTPLHTQHPLDPITKEEFLAVQTIVQNKYPISNNKLAFHYIGVDDPEKDLVLKYETSPTLISIPRKIFVVAIINSQTHEILIDLTIKSIVSDNIHNGYGFPVLSAAEQFLAIDLPLKYPPFIASVNKRGLNISEIVCSSFTMGWFGEEKNSRTVRVDCFMKESTVNIYVRPITGITIVADLDLMKIVEYHDRDTEAVPTAENTEYQVSKQSPPFGPKQHSLTSHQPQGPGFQINGTSVSWANWKFHIGFDVRAGIVISLASIYDLEKHKSRRVLYKGYISELFVPYQDPTEEFYFKTFFDSGEFGFGLSTVSLIPNRDCPPHAQFIDTYIHSADGTPIFLENAICVFEQYGNIMWRHTETGIPNESIEESRTEVDLAIRTVVTVGNYDNVLDWEFKTSGWMKPSIALSGILEIKGTNIKHKDEIKEEIHGKLVSANSIGIYHDHFYIYYLDFDIDGTQNSFEKTSLKTVRIVDGGSKRKSYWTTETQTAKTESDAKITIGLAPAELVVVNPNIKTAVGNEVGYRLIPAIPAHPLLTEDDYPQIRGAFTNYNVWVTPYNRTEKWAGGLYVDHSRGDDTLAVWTKKNREIVNKDIVMWHVVGIHHVPAQEDFPIMPLLSTSFELRPTNFFERNPVLKTLPPRDFTWPGCSN train_WT_idx001829 train +3-(4-hydroxyphenyl)pyruvate O=C(O)[C@H]1CCCN1 MRVVVIGAGVIGLSTALCIHERYHSVLQPLDVKVYADRFTPFTTTDVAAGLWQPYTSEPSNPQEANWNQQTFNYLLSHIGSPNAANMGLTPVSGYNLFREAVPDPYWKDMVLGFRKLTPRELDMFPDYRYGWFNTSLILEGRKYLQWLTERLTERGVKFFLRKVESFEEVARGGADVIINCTGVWAGVLQPDPLLQPGRGQIIKVDAPWLKNFIITHDLERGIYNSPYIIPGLQAVTLGGTFQVGNWNEINNIQDHNTIWEGCCRLEPTLKDAKIVGEYTGFRPVRPQVRLEREQLRFGSSNTEVIHNYGHGGYGLTIHWGCALEVAKLFGKVLEERNLLTMPPSHL train_WT_idx001831 train +3-(4-hydroxyphenyl)lactate N[C@H](Cc1ccccc1)C(=O)O MRVVVIGAGVIGLSTALCIHERYHSVLQPLDVKVYADRFTPFTTTDVAAGLWQPYTSEPSNPQEANWNQQTFNYLLSHIGSPNAANMGLTPVSGYNLFREAVPDPYWKDMVLGFRKLTPRELDMFPDYRYGWFNTSLILEGRKYLQWLTERLTERGVKFFLRKVESFEEVARGGADVIINCTGVWAGVLQPDPLLQPGRGQIIKVDAPWLKNFIITHDLERGIYNSPYIIPGLQAVTLGGTFQVGNWNEINNIQDHNTIWEGCCRLEPTLKDAKIVGEYTGFRPVRPQVRLEREQLRFGSSNTEVIHNYGHGGYGLTIHWGCALEVAKLFGKVLEERNLLTMPPSHL train_WT_idx001833 train +nad+ Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C MRVVVIGAGVIGLSTALCIHERYHSVLQPLDVKVYADRFTPFTTTDVAAGLWQPYTSEPSNPQEANWNQQTFNYLLSHIGSPNAANMGLTPVSGYNLFREAVPDPYWKDMVLGFRKLTPRELDMFPDYRYGWFNTSLILEGRKYLQWLTERLTERGVKFFLRKVESFEEVARGGADVIINCTGVWAGVLQPDPLLQPGRGQIIKVDAPWLKNFIITHDLERGIYNSPYIIPGLQAVTLGGTFQVGNWNEINNIQDHNTIWEGCCRLEPTLKDAKIVGEYTGFRPVRPQVRLEREQLRFGSSNTEVIHNYGHGGYGLTIHWGCALEVAKLFGKVLEERNLLTMPPSHL train_WT_idx001835 train +nad+ O=O MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL train_WT_idx001836 train +nad+ N[C@H](CCC(=O)O)C(=O)O MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL train_WT_idx001837 train +oxaloacetate C[C@@H](N)C(=O)O MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL train_WT_idx001838 train +nad+ N=C(O)C[C@@H](N)C(=O)O MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL train_WT_idx001840 train +d-glucose N=C(O)CC[C@@H](N)C(=O)O MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL train_WT_idx001841 train +scyllo-inositol CSCC[C@@H](N)C(=O)O MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL train_WT_idx001842 train +scyllo-inositol C[C@@H](N)C(=O)O MRVCIIGAGVIGHSTAQSIYQHFHDRIAPLTIEVYADVFTPLTTSDGAAGLWQPYLYDKGNVQETKWNKETFQYLLSCLSSPDSVRMGIFLQSGYNLCTEPLPDPSFKDTVLGFRKLTQRELDMFPGYSFGWFNTALMVEGKTYLPWLMDWLRQRKVKFYQRKIGSFKELADIGADVIINCSGVRSGDLQPDPELQPGRGQIIKVDAPWLKHWILTHDSSSGVYNSPYIIPGSRLVTVGGVFQIGNWNLQNSSVDHKGIWEAACKLDPSLQHARIVEDWTGLRPARSKVRLERETIRSGPTSFEVIHNYGHGGFGLTIHRGCAEEAARLFGQILEQKGLLAHSKSRL train_WT_idx001843 train +scyllo-inositol N[C@H](Cc1ccccc1)C(=O)O MRVCIIGAGVIGHSTAQSIYQHFHDRIAPLTIEVYADVFTPLTTSDGAAGLWQPYLYDKGNVQETKWNKETFQYLLSCLSSPDSVRMGIFLQSGYNLCTEPLPDPSFKDTVLGFRKLTQRELDMFPGYSFGWFNTALMVEGKTYLPWLMDWLRQRKVKFYQRKIGSFKELADIGADVIINCSGVRSGDLQPDPELQPGRGQIIKVDAPWLKHWILTHDSSSGVYNSPYIIPGSRLVTVGGVFQIGNWNLQNSSVDHKGIWEAACKLDPSLQHARIVEDWTGLRPARSKVRLERETIRSGPTSFEVIHNYGHGGFGLTIHRGCAEEAARLFGQILEQKGLLAHSKSRL train_WT_idx001844 train +scyllo-inositol NCCCC[C@@H](N)C(=O)O MRVCIIGAGVIGHSTAQSIYQHFHDRIAPLTIEVYADVFTPLTTSDGAAGLWQPYLYDKGNVQETKWNKETFQYLLSCLSSPDSVRMGIFLQSGYNLCTEPLPDPSFKDTVLGFRKLTQRELDMFPGYSFGWFNTALMVEGKTYLPWLMDWLRQRKVKFYQRKIGSFKELADIGADVIINCSGVRSGDLQPDPELQPGRGQIIKVDAPWLKHWILTHDSSSGVYNSPYIIPGSRLVTVGGVFQIGNWNLQNSSVDHKGIWEAACKLDPSLQHARIVEDWTGLRPARSKVRLERETIRSGPTSFEVIHNYGHGGFGLTIHRGCAEEAARLFGQILEQKGLLAHSKSRL train_WT_idx001845 train +glyceraldehyde N[C@H](CO)C(=O)O MRVCIIGAGVIGHSTAQSIYQHFHDRIAPLTIEVYADVFTPLTTSDGAAGLWQPYLYDKGNVQETKWNKETFQYLLSCLSSPDSVRMGIFLQSGYNLCTEPLPDPSFKDTVLGFRKLTQRELDMFPGYSFGWFNTALMVEGKTYLPWLMDWLRQRKVKFYQRKIGSFKELADIGADVIINCSGVRSGDLQPDPELQPGRGQIIKVDAPWLKHWILTHDSSSGVYNSPYIIPGSRLVTVGGVFQIGNWNLQNSSVDHKGIWEAACKLDPSLQHARIVEDWTGLRPARSKVRLERETIRSGPTSFEVIHNYGHGGFGLTIHRGCAEEAARLFGQILEQKGLLAHSKSRL train_WT_idx001846 train +l-arabinose CSCC[C@@H](N)C(=O)O MPKIAVLGAGINGIASALAIQERLPNCEVTIIAEKFSPNTTSDVAAGLIEPFLCDDDVDRIINWTSATISRIHEYQADGNPGAEEQSGYWLQSVKSEPKWLKLMKNVHILTDAEMKQVARRPEHKFGIFYTTWYLEPTPYIKWCTDKFLKNGGKFKKQKIENIDDVARSYDVTVNCTGLGSRALIGDKEVYPTRGQILKVSCPRVKHFFIDDKYYALLNDSTITLGGTFEAHQWDLTINSELSQKILKENIHNIPSLRTAQILSSHVDMRPSRGTVRLQAELGRSLVHNYGHGGSGITLHWGCALECAEIVENVLKMKKSKL train_WT_idx001847 train +l-arabinose O=O MAKIVVIGAGVAGLTTALQLLRKGHEVTIVSEFTPGDLSIGYTSPWAGANWLTFYDGGKLADYDAVSYPILRELARSSPEAGIRLISQRSHVLKRDLPKLEVAMSAICQRNPWFKNTVDSFEIIEDRSRIVHDDVAYLVEFRSVCIHTGVYLNWLMSQCLSLGATVVKRRVNHIKDANLLHSSGSRPDVIVNCSGLFARFLGGVEDKKMYPIRGQVVLVRNSLPFMASFSSTPEKENEDEALYIMTRFDGTSIIGGCFQPNNWSSEPDPSLTHRILSRALDRFPELTKDGPLDIVRECVGHRPGREGGPRVELEKIPGVGFVVHNYGAAGAGYQSSYGMADEAVSYVERALTRPNL train_WT_idx001848 train +l-arabinose C[C@@H](N)C(=O)O MPKIAVLGAGINGIASALAIQERLPNCEVTIIAEKFSPNTTSDVAAGLIEPFLCDDDVDRIINWTSATISRIHEYQADGNPGAEEQSGYWLQSVKSEPKWLKLMKNVHILTDAEMKQVARRPEHKFGIFYTTWYLEPTPYIKWCTDKFLKNGGKFKKQKIENIDDVARSYDVTVNCTGLGSRALIGDKEVYPTRGQILKVSCPRVKHFFIDDKYYALLNDSTITLGGTFEAHQWDLTINSELSQKILKENIHNIPSLRTAQILSSHVDMRPSRGTVRLQAELGRSLVHNYGHGGSGITLHWGCALECAEIVENVLKMKKSKL train_WT_idx001849 train +l-arabinose N[C@H](Cc1ccccc1)C(=O)O MRVVVIGAGVIGLSTALCIHERYHSVLQPLDIKVYADRFTPLTTTDVAAGLWQPYLSDPNNPQEADWSQQTFDYLLSHVHSPNAENLGLFLISGYNLFHEAIPDPSWKDTVLGFRKLTPRELDMFPDYGYGWFHTSLILEGKNYLQWLTERLTERGVKFFQRKVESFEEVAREGADVIVNCTGVWAGALQRDPLLQPGRGQIMKVDAPWMKHFILTHDPERGIYNSPYIIPGTQTVTLGGIFQLGNWSELNNIQDHNTIWEGCCRLEPTLKNARIIGERTGFRPVRPQIRLEREQLRTGPSNTEVIHNYGHGGYGLTIHWGCALEAAKLFGRILEEKKLSRMPPSHL train_WT_idx001850 train +l-arabinose N[C@H](CO)C(=O)O MRVVVIGAGVIGLSTALCIHERYHSVLQPLDIKVYADRFTPLTTTDVAAGLWQPYLSDPNNPQEADWSQQTFDYLLSHVHSPNAENLGLFLISGYNLFHEAIPDPSWKDTVLGFRKLTPRELDMFPDYGYGWFHTSLILEGKNYLQWLTERLTERGVKFFQRKVESFEEVAREGADVIVNCTGVWAGALQRDPLLQPGRGQIMKVDAPWMKHFILTHDPERGIYNSPYIIPGTQTVTLGGIFQLGNWSELNNIQDHNTIWEGCCRLEPTLKNARIIGERTGFRPVRPQIRLEREQLRTGPSNTEVIHNYGHGGYGLTIHWGCALEAAKLFGRILEEKKLSRMPPSHL train_WT_idx001851 train +l-arabinose Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C MRVVVIGAGVIGLSTALCIHERYHSVLQPLDIKVYADRFTPLTTTDVAAGLWQPYLSDPNNPQEADWSQQTFDYLLSHVHSPNAENLGLFLISGYNLFHEAIPDPSWKDTVLGFRKLTPRELDMFPDYGYGWFHTSLILEGKNYLQWLTERLTERGVKFFQRKVESFEEVAREGADVIVNCTGVWAGALQRDPLLQPGRGQIMKVDAPWMKHFILTHDPERGIYNSPYIIPGTQTVTLGGIFQLGNWSELNNIQDHNTIWEGCCRLEPTLKNARIIGERTGFRPVRPQIRLEREQLRTGPSNTEVIHNYGHGGYGLTIHWGCALEAAKLFGRILEEKKLSRMPPSHL train_WT_idx001852 train +l-arabinose Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C MPKIAVLGAGINGIASALAIQERLPNCEVTIIAEKFSPNTTSDVAAGLIEPFLCDDDVDRIINWTSATISRIHEYQADGNPGAEEQSGYWLQSVKSEPKWLKLMKNVHILTDAEMKQVARRPEHKFGIFYTTWYLEPTPYIKWCTDKFLKNGGKFKKQKIENIDDVARSYDVTVNCTGLGSRALIGDKEVYPTRGQILKVSCPRVKHFFIDDKYYALLNDSTITLGGTFEAHQWDLTINSELSQKILKENIHNIPSLRTAQILSSHVDMRPSRGTVRLQAELGRSLVHNYGHGGSGITLHWGCALECAEIVENVLKMKKSKL train_WT_idx001853 train +l-arabinose N[C@H](Cc1cnc[nH]1)C(=O)O MRVVVIGAGVIGLSTALCIHERYHSVLQPLDIKVYADRFTPLTTTDVAAGLWQPYLSDPNNPQEADWSQQTFDYLLSHVHSPNAENLGLFLISGYNLFHEAIPDPSWKDTVLGFRKLTPRELDMFPDYGYGWFHTSLILEGKNYLQWLTERLTERGVKFFQRKVESFEEVAREGADVIVNCTGVWAGALQRDPLLQPGRGQIMKVDAPWMKHFILTHDPERGIYNSPYIIPGTQTVTLGGIFQLGNWSELNNIQDHNTIWEGCCRLEPTLKNARIIGERTGFRPVRPQIRLEREQLRTGPSNTEVIHNYGHGGYGLTIHWGCALEAAKLFGRILEEKKLSRMPPSHL train_WT_idx001854 train +l-arabinose NCCc1c[nH]c2ccc(O)cc12 MTDLEKPNLAGHMFDVGLIGGGISGLAAAKLLSEYKINVLVLEARDRVGGRTYTVRNEHVKWVDVGGAYVGPTQNRILRLSKELGIETYKVNVNERLVQYVKGKTYPFRGAFPPVWNPLAYLDYNNLWRTMDEMGKEIPVDAPWQARHAQEWDKMTMKDLIDKICWTKTAREFAYLFVNINVTSEPHEVSALWFLWYVRQCGGTARIFSVTNGGQERKFVGGSGQVSEQIMGLLGDKVKLSSPVTYIDQTDDNIIVETLNHEHYECKYVISAIPPILTAKIHFKPELPPERNQLIQRLPMGAVIKCMVYYKEAFWKKKDYCGCMIIEDEEAPIAITLDDTKPDGSLPAIMGFILARKADRQAKLHKDIRKRKICELYAKVLGSQEALYPVHYEEKNWCEEQYSGGCYTAYFPPGIMTQYGRVIRQPVGRIYFAGTETATQWSGYMEGAVEAGERAAREVLNALGKVAKKDIWVEEPESKDVPAIEITHTFLERNLPSVPGLLKITGVSTSVALLCFVLYKIKKLPC train_WT_idx001855 train +nadp+ Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C MSDNDELQQIAHLRREYTKGGLRRRDLPADPLTLFERWLSQACEAKLADPTAMVVATVDEHGQPYQRIVLLKHYDEKGMVFYTNLGSRKAHQIENNPRVSLLFPWHTLERQVMVIGKAERLSTLEVMKYFHSRPRDSQIGAWVSKQSSRISARGILESKFLELKQKFQQGEVPLPSFWGGFRVSLEQIEFWQGGEHRLHDRFLYQRENDAWKIDRLAP train_WT_idx001857 train +nadp+ CN MLGNFRFDDMVEKLSRRVAGQTSRRSVIGKLGTAMLGIGLVPLLPVDRRGRVSRANAADAPAGTDPRAKWVPQDNDIQACDYWRHCSIDGNICDCSGGSLTNCPPGTKLATASWVASCYNPTDGQSYLIAYRDCCGYNVSGRCPCLNTEGELPVYRPEFANDIIWCFGAEDDAMTYHCTISPIVGKAS train_WT_idx001858 train +nadp+ CN MALPPNFMPLFRASLIGLGLGCSALALAASAQDAPEAETQAQETQGQAAARAAAADLAAGQDDEPRILEAPAPDARRVYVNDPAHFAAVTQQFVIDGEAGRVIGMIDGGFLPNPVVADDGSFIAHASTVFSRIARGERTDYVEVFDPVTLLPTADIELPDAPRFLVGTYPWMTSLTPDGKTLLFYQFSPAPAVGVVDLEGKAFKRMLDVPDCYHIFPTAPDTFFMHCRDGSLAKVAFGTEGTPEITHTEVFHPEDEFLINHPAYSQKAGRLVWPTYTGKIHQIDLSSGDAKFLPAVEALTEAERADGWRPGGWQQVAYHRALDRIYLLVDQRDEWRHKTASRLLVVLDAKTGERLAKFEMGHEIDSINVSQDEKPLLYALSTGDKTLYIHDAESGEELRSVNQLGHGPQVITTADMG train_WT_idx001859 train +d-talose O=C([O-])C1=NCCC1 MTALSPIPVFDAADTAALLAYPALLATLGQAVADYAAGEIVSPERLVVPLQAGGVMLSMPSSARDLATHKLVNVCPGNGARGLPTILGQVTAYDASTGEMRFALDGPTVTGRRTAAVTALGIQALHGAAPRDILLIGTGKQAANHAEALAAIFPEARLHVRGTSADSAAAFCAAHRAQAPRLVPLDGDAIPDAIDVVVTLTTSRTPVYREAAREGRLVVGVGAFTADAAEIDANTVRASRLVVDDPAGARHEAGDLIVAQVDWQHVASLADVLGGTFDRSGPLLFKSVGCAAWDLAACRTARDALAARRAG train_WT_idx001860 train +d-talose N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MTALSPIPVFDAADTAALLAYPALLATLGQAVADYAAGEIVSPERLVVPLQAGGVMLSMPSSARDLATHKLVNVCPGNGARGLPTILGQVTAYDASTGEMRFALDGPTVTGRRTAAVTALGIQALHGAAPRDILLIGTGKQAANHAEALAAIFPEARLHVRGTSADSAAAFCAAHRAQAPRLVPLDGDAIPDAIDVVVTLTTSRTPVYREAAREGRLVVGVGAFTADAAEIDANTVRASRLVVDDPAGARHEAGDLIVAQVDWQHVASLADVLGGTFDRSGPLLFKSVGCAAWDLAACRTARDALAARRAG train_WT_idx001861 train +d-xylose O=C(O)[C@@H]1CCCN1 MTALSPIPVFDAADTAALLAYPALLATLGQAVADYAAGEIVSPERLVVPLQAGGVMLSMPSSARDLATHKLVNVCPGNGARGLPTILGQVTAYDASTGEMRFALDGPTVTGRRTAAVTALGIQALHGAAPRDILLIGTGKQAANHAEALAAIFPEARLHVRGTSADSAAAFCAAHRAQAPRLVPLDGDAIPDAIDVVVTLTTSRTPVYREAAREGRLVVGVGAFTADAAEIDANTVRASRLVVDDPAGARHEAGDLIVAQVDWQHVASLADVLGGTFDRSGPLLFKSVGCAAWDLAACRTARDALAARRAG train_WT_idx001862 train +nad+ O=C(O)C1CSCN1 MSVGFIGAGQLAFALAKGFTAAGVLAAHKIMASSPDMDLATVSALRKMGVKLTPHNKETVQHSDVLFLAVKPHIIPFILDEIGADIEDRHIVVSCAAGVTISSIEKKLSAFRPAPRVIRCMTNTPVVVREGATVYATGTHAQVEDGRLMEQLLSSVGFCTEVEEDLIDAVTGLSGSGPAYAFTALDALADGGVKMGLPRRLAVRLGAQALLGAAKMLLHSEQHPGQLKDNVSSPGGATIHALHVLESGGFRSLLINAVEASCIRTRELQSMADQEQVSPAAIKKTILDKVKLDSPAGTALSPSGHTKLLPRSLAPAGKD train_WT_idx001864 train +nad+ N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21 MSKLISDAIAAEDASKWNTSYELYPPRSEKAEEDMMKVLVPNFMHQSPVFLDLTWGAGGRTSGTTMRLCKDLQHAHPDTPINMHITCTNTPKGLIKETLEFAKTHGIRNILALRGDPPSGEEFQVDPDGFACARDLVRYIRDTYGDYFCVSVAGYPEGHPSRIAENGTISHEDHQKELEYLKEKVDAGASFIITQLFYDASLYVKFVKRCREVGITVPILAGLLPITTYAGFVRMVSLCKTSVPSDVKKRVEELKENPDGLKEYGVEQCVQMIECIRASGLDYHHLHFYTLNNSAQIFKILKRLNALVE train_WT_idx001865 train +nad+ CC1=CC(=O)c2ccccc2C1=O MSFFHASQRDALNQSLAEVQGQINVSFEFFPPRTSEMEQTLWNSIDRLSSLKPKFVSVTYGANSGERDRTHSIIKGIKDRTGLEAAPHLTCIDATPDELRTIARDYWNNGIRHIVALRGDLPPGSGKPEMYASDLVTLLKEVADFDISVAAYPEVHPEAKSAQADLLNLKRKVDAGANRAITQFFFDVESYLRFRDRCVSAGIDVEIIPGILPVSNFKQAKKFADMTNVRIPAWMAQMFDGLDDDAETRKLVGANIAMDMVKILSREGVKDFHFYTLNRAEMSYAICHTLGVRPGL train_WT_idx001866 train +l-malate N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSFFHASQRDALNQSLAEVQGQINVSFEFFPPRTSEMEQTLWNSIDRLSSLKPKFVSVTYGANSGERDRTHSIIKGIKDRTGLEAAPHLTCIDATPDELRTIARDYWNNGIRHIVALRGDLPPGSGKPEMYASDLVTLLKEVADFDISVAAYPEVHPEAKSAQADLLNLKRKVDAGANRAITQFFFDVESYLRFRDRCVSAGIDVEIIPGILPVSNFKQAKKFADMTNVRIPAWMAQMFDGLDDDAETRKLVGANIAMDMVKILSREGVKDFHFYTLNRAEMSYAICHTLGVRPGL train_WT_idx001867 train +l-malate O=C([O-])C1=NCCC1 MIRMTLDEVRELAVRILRRHAFSEAHVQAVADTLVAGERDECASHGIWRLLGCIATLKAGKVSADAEPELHDIAPGLLRVDAHGGFSQCAFRLGLPHLLEKARSQGIAAMAVNRCVHFSALWVEVEALTEAGLVALATTPSHAWVAPAGGRKPIFGTNPIAFGWPRPDGPPFVFDFATSAVARGEIQLHERAGKPIPLGWGVDEQGEPTTDASAALRGAMLTFGGHKGSALAAMVELLAGPLIGDLTSAESLAYDEGSRSSPYGGELLIAIDPRRMLGASAEEHLARAETLFEGIVEQGARLPSQRRFEARERSARDGVTIPEALHRELLALLE train_WT_idx001869 train +l-malate O=C(O)[C@@H]1CCCN1 MIRMTLDEVRELAVRILRRHAFSEAHVQAVADTLVAGERDECASHGIWRLLGCIATLKAGKVSADAEPELHDIAPGLLRVDAHGGFSQCAFRLGLPHLLEKARSQGIAAMAVNRCVHFSALWVEVEALTEAGLVALATTPSHAWVAPAGGRKPIFGTNPIAFGWPRPDGPPFVFDFATSAVARGEIQLHERAGKPIPLGWGVDEQGEPTTDASAALRGAMLTFGGHKGSALAAMVELLAGPLIGDLTSAESLAYDEGSRSSPYGGELLIAIDPRRMLGASAEEHLARAETLFEGIVEQGARLPSQRRFEARERSARDGVTIPEALHRELLALLE train_WT_idx001870 train +l-malate O=C(O)[C@@H]1CCCCN1 MIRMTLDEVRELAVRILRRHAFSEAHVQAVADTLVAGERDECASHGIWRLLGCIATLKAGKVSADAEPELHDIAPGLLRVDAHGGFSQCAFRLGLPHLLEKARSQGIAAMAVNRCVHFSALWVEVEALTEAGLVALATTPSHAWVAPAGGRKPIFGTNPIAFGWPRPDGPPFVFDFATSAVARGEIQLHERAGKPIPLGWGVDEQGEPTTDASAALRGAMLTFGGHKGSALAAMVELLAGPLIGDLTSAESLAYDEGSRSSPYGGELLIAIDPRRMLGASAEEHLARAETLFEGIVEQGARLPSQRRFEARERSARDGVTIPEALHRELLALLE train_WT_idx001871 train +l-malate N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MVRPLNCIVAVSQNMGIGKNGDLPWPPLRNEFQYFQRMTTVSSVEGKQNLVIMGRKTWFSIPEKNRPLKDRINIVLSRELKEPPKGAHFLAKSLDDALELIEDPELTNKVDVVWIVGGSSVYKEAMNKPGHVRLFVTRIMQEFESDAFFPEIDFEKYKLLPEYPGVPLDVQEEKGIKYKFEVYEKNN train_WT_idx001872 train +l-malate N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2 MERSSNEVSNPVAGNFVFPSNATFGMGDRVRKKSGAAWQGQIVGWYCTNLTPEGYAVESEAHPGSVQIYPVAALERIN train_WT_idx001873 train +l-malate N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2 MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPGRKNIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNSHSYCFEILERR train_WT_idx001874 train +fumarate N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2 MMEQVCDVFDIYAICACCKVESKNEGKKNEVFNNYTFRGLGNKGVLPWKCNSLDMKYFRAVTTYVNESKYEKLKYKRCKYLNKETVDNVNDMPNSKKLQNVVVMGRTNWESIPKKFKPLSNRINVILSRTLKKEDFDEDVYIINKVEDLIVLLGKLNYYKCFIIGGSVVYQEFLEKKLIKKIYFTRINSTYECDVFFPEINENEYQIISVSDVYTSNNTTLDFIIYKKTNNKMLNEQNCIKGEEKNNDMPLKNDDKDTCHMKKLTEFYKNVDKYKINYENDDDDEEEDDFVYFNFNKEKEEKNKNSIHPNDFQIYNSLKYKYHPEYQYLNIIYDIMMNGNKQSDRTGVGVLSKFGYIMKFDLSQYFPLLTTKKLFLRGIIEELLWFIRGETNGNTLLNKNVRIWEANGTREFLDNRKLFHREVNDLGPIYGFQWRHFGAEYTNMYDNYENKGVDQLKNIINLIKNDPTSRRILLCAWNVKDLDQMALPPCHILCQFYVFDGKLSCIMYQRSCDLGLGVPFNIASYSIFTHMIAQVCNLQPAQFIHVLGNAHVYNNHIDSLKIQLNRIPYPFPTLKLNPDIKNIEDFTISDFTIQNYVHHEKISMDMAA train_WT_idx001875 train +fumarate N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MNQQKSLTLIVALTTSYGIGRSNSLPWKLKKEISYFKRVTSFVPTFDSFESMNVVLMGRKTWESIPLQFRPLKGRINVVITRNESLDLGNGIHSAKSLDHALELLYRTYGSESSVQINRIFVIGGAQLYKAAMDHPKLDRIMATIIYKDIHCDVFFPLKFRDKEWSSVWKKEKHSDLESWVGTKVPHGKINEDGFDYEFEMWTRDL train_WT_idx001876 train +fumarate CN(Cc1cnc2nc(=N)[nH]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 MDWQKSLTLIVALTLSRGIGLKNDLPWKLKSDMMFFSRVTSGLLVTRSTGQMNVVLMGRKTWESLPAHSRPLKNRINVVISRQEVLDLGGGAYHARSLDDALALLSQIYDSTSKIQLNRVFVIGGGELYKAAMEHSRLNRIIATVIHNEVDCDVFFPIDFRSSQSCLPWRKQDHSVLEAWVGSKVPQGKINENGFIYEFEMWIRDI train_WT_idx001879 train +fumarate COc1cc(Cc2c[nH]c(=N)[nH]c2=N)cc(OC)c1OC MVGSLNCIVAVSQNMGIGKNGDLPWPPLRNEFRYFQRMTTTSSVEGKQNLVIMGKKTWFSIPEKNRPLKGRINLVLSRELKEPPQGAHFLSRSLDDALKLTEQPELANKVDMVWIVGGSSVYKEAMNHPGHLKLFVTRIMQDFESDTFFPEIDLEKYKLLPEYPGVLSDVQEEKGIKYKFEVYEKND train_WT_idx001880 train +fumarate N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2 MTAFLWAQDRDGLIGKDGHLPWHLPDDLHYFRAQTVGKIMVVGRRTYESFPKRPLPERTNVVLTHQEDYQAQGAVVVHDVAAVFAYAKQHPDQELVIAGGAQIFTAFKDDVDTLLVTRLAGSFEGDTKMIPLNWDDFTKVSSRTVEDTNPALTHTYEVWQKKA train_WT_idx001881 train +fumarate N=c1nc(O)c2nc(CNc3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1 MTAFLWAQDRDGLIGKDGHLPWHLPDDLHYFRAQTVGKIMVVGRRTYESFPKRPLPERTNVVLTHQEDYQAQGAVVVHDVAAVFAYAKQHPDQELVIAGGAQIFTAFKDDVDTLLVTRLAGSFEGDTKMIPLNWDDFTKVSSRTVEDTNPALTHTYEVWQKKA train_WT_idx001882 train +fumarate N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MVGSLNCIVAVSQNMGIGKNGDLPWPPLRNEFRYFQRMTTTSSVEGKQNLVIMGKKTWFSIPEKNRPLKGRINLVLSRELKEPPQGAHFLSRSLDDALKLTEQPELANKVDMVWIVGGSSVYKEAMNHPGHLKLFVTRIMQDFESDTFFPEIDLEKYKLLPEYPGVLSDVQEEKGIKYKFEVYEKND train_WT_idx001883 train +mg2+ Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C MNMLVINGTPRKHGRTRIAASYIAALYHTDLIDLSEFVLPVFNGEAEQSELLKVQELKQRVTKADAIVLLSPEYHSGMSGALKNALDFLSSEQFKYKPVALLAVAGGGKGGINALNNMRTVMRGVYANVIPKQLVLDPVHIDVENATVAENIKESIKELVEELSMFAKAGNPGV train_WT_idx001884 train +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAVKKIAIFGATGQTGLTTLAQAVQAGYEVTVLVRDSSRLPSEGPRPAHVVVGDVLQAADVDKTVAGQDAVIVLLGTRNDLSPTTVMSEGARNIVAAMKAHGVDKVVACTSAFLLWDPTKVPPRLQAVTDDHIRMHKVLRESGLKYVAVMPPHIGDQPLTGAYTVTLDGRGPSRVISKHDLGHFMLRCLTTDEYDGHSTYPSHQYQ train_WT_idx001885 train +nad+ Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C MAVKKIAIFGATGQTGLTTLAQAVQAGYEVTVLVRDSSRLPSEGPRPAHVVVGDVLQAADVDKTVAGQDAVIVLLGTRNDLSPTTVMSEGARNIVAAMKAHGVDKVVACTSAFLLWDPTKVPPRLQAVTDDHIRMHKVLRESGLKYVAVMPPHIGDQPLTGAYTVTLDGRGPSRVISKHDLGHFMLRCLTTDEYDGHSTYPSHQYQ train_WT_idx001886 train +nad+ C[C@H](O)[C@H](O)C1=Nc2c(O)nc(=N)[nH]c2NC1 MEAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVQGDHEDNSNGKTVETQVAELIGTNAIAPFLLTMSFAQRQKGTNPNCTSSNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA train_WT_idx001887 train +nad+ C[C@H](O)[C@H](O)c1cnc2[nH]c(=N)nc(O)c2n1 MTTSPTAPVALVTGAAKRLGSSIAEALHAEGYTVCLHYHRSAADASTLAATLNARRPNSAITVQADLSNVATASFSETDGSVPVTLFSRCSALVDACYMHWGRCDVLVNNASSFYPTPLLRKDAGEGGSSVGDKESLEVAAADLFGSNAIAPYFLIKAFAQRVADTRAEQRGTSYSIVNMVDAMTSQPLLGYTMYTMAKEALEGLTRSAALELASLQIRVNGVSPGLSVLPDDMPFSVQEDYRRKVPLYQRNSSAEEVSDVVIFLCSPKAKYITGTCIKVDGGYSLTRA train_WT_idx001888 train +nad+ N=c1nc(O)c2nc(CNc3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1 MTTSPTAPVALVTGAAKRLGSSIAEALHAEGYTVCLHYHRSAADASTLAATLNARRPNSAITVQADLSNVATASFSETDGSVPVTLFSRCSALVDACYMHWGRCDVLVNNASSFYPTPLLRKDAGEGGSSVGDKESLEVAAADLFGSNAIAPYFLIKAFAQRVADTRAEQRGTSYSIVNMVDAMTSQPLLGYTMYTMAKEALEGLTRSAALELASLQIRVNGVSPGLSVLPDDMPFSVQEDYRRKVPLYQRNSSAEEVSDVVIFLCSPKAKYITGTCIKVDGGYSLTRA train_WT_idx001889 train +nad+ CC(O)C(O)C1CNc2[nH]c(=N)nc(O)c2N1 MAAAAAAGEARRVLVYGGRGALGSRCVQAFRARNWWVASVDVVENEEASASIIVKMTDSFTEQADQVTAEVGKLLGEEKVDAILCVAGGWAGGNAKSKSLFKNCDLMWKQSIWTSTISSHLATKHLKEGGLLTLAGAKAALDGTPGMIGYGMAKGAVHQLCQSLAGKNSGMPPGAAAIAVLPVTLDTPMNRKSMPEADFSSWTPLEFLVETFHDWITGKNRPSSGSLIQVVTTEGRTELTPAYF train_WT_idx001890 train +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAASGEARRVLVYGGRGALGSRCVQAFRARNWWVASIDVVENEEASASVIVKMTDSFTEQADQVTAEVGKLLGDQKVDAILCVAGGWAGGNAKSKSLFKNCDLMWKQSIWTSTISSHLATKHLKEGGLLTLAGAKAALDGTPGMIGYGMAKGAVHQLCQSLAGKNSGMPSGAAAIAVLPVTLDTPMNRKSMPEADFSSWTPLEFLVETFHDWITGNKRPNSGSLIQVVTTDGKTELTPAYF train_WT_idx001891 train +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSEMDAVNKIRELRDAFGSFMTGVTVVTTCKDDGTPLGFTANSFASVSLDPALLLVSIAKTSSNYHNFADASHFAINILAEEQKDVSNIFARPSDDRFAQLVWAKSEYQNPLIDGVSAWFDCTTYQVVDAGDHAILIGKVENFTSAGFAGLGYYRGAYFTPAKSSTDVISSMKVMMMALIGHENKILLEQTADHKWALPHLMVEKDGAEKALEKIFATYQPEASPSFIYSVYDDVTTQQQYIAFLCNTPVPTAHKGQFVDLNDLEKLTFTDSALQSMLMRYRKENYLKTYGVYYGNHTSGTVRQIVKEGV train_WT_idx001892 train +atp N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 SRLPPATRDKLADEITFFPA train_WT_idx001893 train +mn2+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MKIISAEQVHQNLNFEELIPLLKQSFSRPFSMPQRQVYSLAPEQSENHDAFALLPSWNEEVIGNKAFTYFPDNAKKHDLPGLFSKIMLFKRQTGEPLALVDGTSVTYWRTAAISALASQLLSRKNSQHLMLFGTGNLASYLVKAHLTVRDIKQVTLWGRNAKKVSKLIADFSILYPAVTFKTSVDVNAEVASADIICCATGAKTPLFDGNSVSAGCHIDCLGNHMTDARECDTTTILRARVFVDSLTNTLNEAGELLIPMAEDAFNKDEIVGELADMCKTPSMLRQSSDEITLFKSVGTAISDLVAAHSVVEKLAD train_WT_idx001894 train +nadp+ O=C([O-])C1=NCCC1 MQVIDAEAVHQALDFPSLTAALRDTFAQPAGMPQRQVFPLDDSSHSDAFAVLPAWNQKTIAVKAFTYFPGNPKKSPELESLYSKILIFNRETGEPQALVDGTSVTYWRTAAISALASQYLSRSDAKHLLLFGTGRLATFMALAHASVRQLKTITVWGRSPDKVDKTISAIQAAAPQIEVKACEDLPKAVAAADIISCATGAPAPLFDSAWVAPGTHVDLVGNHNHDRRECDSELVVKAEVYVDAKVNVFAEAGELLIPVSEGVFELSQVKGELADLCRGDIPGRQGEQGITLFKSVGTALADLVGAQLVYEKQA train_WT_idx001895 train +nad+ O=C([O-])C1=NCCC1 MTQFDIIPFDAGDALLDWIGLTDALAEGHNLPRAEIADTFLYRGKDTLLNRAAWIDGLGLAVKSATIFPDNPAKGAPMVNGGVSLYADDHGALEALVDFHLVTKWKTAGDSLLAARRLARPDSRKILIVGAGTQGRGLHAAYRAAFPDAEFTVWNRSAPNAQAMARDIDGLRIADDLEAAVRDADIITSATMSTEPLIKGAWLQPGQHLDLIGAYRPDMREVDDTALTRARVFVDSLDTTVEHIGELKIPMAQGVLSASDIVADYYDLGAFTRQSEDDITLFKNGGGAHLDLMTSRYILDRWRAHR train_WT_idx001896 train +nad+ O=C([O-])C1=NCCC1 MSPIPIIPFSEGEAVLDWIGLTDALAAGHLLPKAEIADTFLYRDPDTLLNRAAWIDGLGLAVKSATIFPGNTAQGLSSVNGGVTLYCDRTGTLEAIVDFHLVTKWKTAGDSLLAARRLARADSRTILIVGAGTQARALHSAYSALFPHAQFTVWNRTAQNAEQLAREIPGIAIAEDLETAVRAADIVTAATMTTTPLIHGAWLQPGQHIDLIGAYRPDMREVDDDALQRTRVFVDSLDTTVDHIGELKIPIAAGAFSADQIVADYYAPESFKRQGDDEITLFKNGGGAHLDLMTSRFILERWQAQSA train_WT_idx001897 train +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MLVISANEQRNLVNMNEVIEYAALALKEFSAERTITPIRGSLPFANEQNTALIMPSVAEGLEALGVKIVTVVPQNKQIGKKTINGIVMLSDFQAGEPLALLEGSYLTMIRTGALSGVATKYLARHNAKTLCIIGTGEQAKGIAEAIFAVRDIEKVILYNRTEEKAYAFAQYIQEKFGKPAYVYKDPNEAVREADIIVTTTNATTPVFSEILQKGVHVNAVGSFRPSMQELPSHAIAKANKVVVESKEAALDETGDLQVPIKEGLFKANAIHAELGQIISGEKAGRENDEEITIFKSVGLAVVDIIVAKYLYERALEQGVGNKIEF train_WT_idx001898 train +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MLVISANEQRNLVNMNEVIEYAALALKEFSAERTITPIRDSLPFANEQNTALIMPSVAEGLEALGLKVVTVVPENKKIGKKTINGIVMLSDFQTGEPLALLEGSYLTMIRTGALSGVATKHLARHNAKTLCIIGTGEQAKGIAEAVFAVRDIEKVILYNRTEEKAYAFSQYIQEKFNKPAYVYTSANEAISEADIIATTTNASTPVFSKKLQKGVHVNAVGSFRPSMQELPSHAIANATKVVVESKEAALEETGDLQVPIQEGLFKSSDIHAELGQIISGEKAGRESDEEVTVFKSVGLAVVDIIVAKYLYERAVERGVGERIEF train_WT_idx001899 train +nad+ O=C([O-])C1=NCCC1 MAGAPGRRRSVRRRAALPALPATKQTQPPKQHERAAEAPSPEPQADTPYRTPTMTTPVFDAAQTARVTPFAELVDALRTAALDADAGRIESPARLVVPLNEGGVMLSMPASAADLAIHKLVTVCPRNRGGDLPTIQGQVSVVDPATGAPLFALDGPTVTGRRTAAVTLLALRTFVAAAPRDVLLIGTGTQAAHHVEALAALFPGVRVRVKARAPAQAAAFCARLRAVLPTLEPLGGDTLPETLDAVITATTSATPVYDDAARAGRLVVGVGAFTPGAAEVGARTIAGSALYVDDPAGARHEAGDLIVAGVDWARVRSLADALRATVSTPASNASPAPGAPVFFKSVGCAAWDLAACRVARAVTSRTRACT train_WT_idx001900 train +(s)-2-acetolactate O=C([O-])C1=NCCC1 MSDTTTLTIEALFQRVESIFLRAGLNAVQSGALARVITAGERDACKSHGIYRIEGALRTVKAAKVKPDAIPEVAEDDGTAIVKVNAMGGFANPAFELGLPALAERAKRLGLAALVINDCTHFSALWPEVEGLTSNGLAGLVMCPSYSTVAPTGGTKPLLGTNPFAFGWPRKDTSPYVFDFATSVAARGEIELHRRARKSLPEGWAVDADGNPTTDPEAALAGAMLPFGGHKGSAIGTMIELLAGIMIGDLTSPEVLDYLGTTTLAPFHGELIVAFSPEAFAKGRPGDPFQRAEVLFEAIIGQGARLPSGRRFAARAKSESEGITLTAAEMAGLDRLLEKGLDAVS train_WT_idx001902 train +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAEPIDAVVLSLDEVHALALRVLTHHGLSDAHARAIANVITQGQRDECHSHGVYRLLVCVRSLRKGKVDPQAVPTLRRLSSSIVAVDAHRGFSLLSFETGLPVLVEMTKQHGIAAMVINRCYHFSALWPEVEAIAAEGLVGIAMNPSHSWVAPEGGKEPVFGTNPIAFAWPRPGGMPFVFDFATSAIARGDIELHAKQGKPIPPEWAIDAQGRPTTDPQAALQGAMRTFGGHKGSALAAMVELLGGALIGDLTSRESMDFDEGVGATPCHGELAIAFDPKVFLGDDLDAGLARGERMFDSIVAQGARLPSQRRFDARARSIANGVRIPRALYDEIVALLD train_WT_idx001904 train +l-malate N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSPIPIIPFSEGEAVLDWIGLTDALAAGHLLPKAEIADTFLYRDPDTLLNRAAWIDGLGLAVKSATIFPGNTAQGLSSVNGGVTLYCDRTGTLEAIVDFHLVTKWKTAGDSLLAARRLARADSRTILIVGAGTQARALHSAYSALFPHAQFTVWNRTAQNAEQLAREIPGIAIAEDLETAVRAADIVTAATMTTTPLIHGAWLQPGQHIDLIGAYRPDMREVDDDALQRTRVFVDSLDTTVDHIGELKIPIAAGAFSADQIVADYYAPESFKRQGDDEITLFKNGGGAHLDLMTSRFILERWQAQSA train_WT_idx001905 train +l-malate O=C([O-])C1=NCCC1 MSIEIIGPEAEAHLSWDGLTTALTQGHKLPRAEVADIFLYRGKDTVLSRAAWIDGLGQLVKTATIFPGNGAAGKPTVNGAVTLYSDRDGTLEALVDFHLVTKWKTAGDSLLAAKRLARRDSREILLVGAGNVARSMIEAYGSHFPDARFTVWNRSADKARAMEGPQVRATEDLEAAVRAADIICTATMSQEPVVKGEWLKPGTHLDLIGAYRPDMREVDDEALRRATVFVDSRKTTIGHIGEIQDPLDRGILTEADIRADYYDLASGLYARRSDEEITLAKNGGGAHLDLMTASYIAAMWRQR train_WT_idx001906 train +nad+ O=C([O-])C1=NCCC1 MLVISANEQRNLVNMNEVIEYAALALKEFSAERTITPIRDSLPFANEQNTALIMPSVAEGLEALGLKVVTVVPENKKIGKKTINGIVMLSDFQTGEPLALLEGSYLTMIRTGALSGVATKHLARHNAKTLCIIGTGEQAKGIAEAVFAVRDIEKVILYNRTEEKAYAFSQYIQEKFNKPAYVYTSANEAISEADIIATTTNASTPVFSKKLQKGVHVNAVGSFRPSMQELPSHAIANATKVVVESKEAALEETGDLQVPIQEGLFKSSDIHAELGQIISGEKAGRESDEEVTVFKSVGLAVVDIIVAKYLYERAVERGVGERIEF train_WT_idx001908 train +nad+ O=C([O-])C1=NCCC1 MLVISANEQRNLVNMNEVIAYAALALKEFSAERTITPIRGSLPFANEKNTALIMPSVAEGLEALGLKVVTVVPENKKIGKKTINGIVMLSDFQTGEPLALLEGSYLTMIRTGALSGVATKHLARHNAKTLCIIGTGEQAKGIAEAVFAVRDIEKVILYNRTEEKAYAFSQYIQEKFGKPAYVHTNANEAISEADIIVTTTNASTPVFSEKLQKGVHVNAVGSFKPSMQELPSHAIVGANKVVVESKEAALDETGDLQVPIKEGLFKANAIHAELGQIISGEKAGRENDEEITVFKSVGLAVVDIIVAKYLYEKAVESGVGNKIEF train_WT_idx001909 train +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MTALSRIPAFDAAETAALLDYPALLATLTHTVAEYAAGEIVSPERLVVPLQGGGVMLSMPSSARDLASHKLVNVCPGNAARGLPTILGQVSAYDATTGEMRFVLDGPTVTGRRTAAITALGIQALHGAAPRDILLIGTGKQAANHAEALAAIFPDARLHVRGSRAGSAAAFCAAHRAQAPQLAPLDGDAIPDAIDVVVTLTTSRTPVYREAAREGRLVVGVGAFTADAAEIDADTVRHSRLVVDDPAGARHEAGDLIVAQVDWQRVASLADVLRGAFERSGPLLFKTVGCAAWDLAACRTARDALDARRGG train_WT_idx001912 train +nadh O=C([O-])C1=NCCC1 MTTAVLDAAQTARVTPFAELTDALRTAALDAAAGRIASPARLVVPLNEGGVMLSMPASAPDLAIHKLVTVCPRNRGSGLPTIQGQVSVVDPTTGAPLFALDGPTVTGRRTAAVTLLAMRTFLAAAPRDVLLIGTGTQAAHHVDALAALFPGVRVRVKARTAAQAAAFCERLRTVLPTLEPLGGDALPDALDAIITSTTSATPVYDEEARAGRLVVGVGAFTPEAAEVGARTIAGSALYVDDPAGARHEAGDLIVAGVDWARVRSLADALRAPAATRASASASTASDGPASGLPVFFKSVGCAAWDLAACRVAREFISRTRACT train_WT_idx001913 train +(r,r)-butane-2,3-diol O=C([O-])C1=NCCC1 MKIISAEQVHQNLNFEELIPLLKQSFSRPFSMPQRQVYSLAPEQSENHDAFALLPSWNEEVIGNKAFTYFPDNAKKHDLPGLFSKIMLFKRQTGEPLALVDGTSVTYWRTAAISALASQLLSRKNSQHLMLFGTGNLASYLVKAHLTVRDIKQVTLWGRNAKKVSKLIADFSILYPAVTFKTSVDVNAEVASADIICCATGAKTPLFDGNSVSAGCHIDCLGNHMTDARECDTTTILRARVFVDSLTNTLNEAGELLIPMAEDAFNKDEIVGELADMCKTPSMLRQSSDEITLFKSVGTAISDLVAAHSVVEKLAD train_WT_idx001914 train +erythro-2,3-butanediol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MKIISAEQVHQNLNFEELIPLLKQSFSRPFSMPQRQVYSLAPEQSENHDAFALLPSWNEEVIGNKAFTYFPDNAKKHDLPGLFSKIMLFKRQTGEPLALVDGTSVTYWRTAAISALASQLLSRKNSQHLMLFGTGNLASYLVKAHLTVRDIKQVTLWGRNAKKVSKLIADFSILYPAVTFKTSVDVNAEVASADIICCATGAKTPLFDGNSVSAGCHIDCLGNHMTDARECDTTTILRARVFVDSLTNTLNEAGELLIPMAEDAFNKDEIVGELADMCKTPSMLRQSSDEITLFKSVGTAISDLVAAHSVVEKLAD train_WT_idx001916 train +nad+ O=C(O)[C@@H]1CCCN1 MKIISAEQVHQNLNFEELIPLLKQSFSRPFSMPQRQVYSLAPEQSENHDAFALLPSWNEEVIGNKAFTYFPDNAKKHDLPGLFSKIMLFKRQTGEPLALVDGTSVTYWRTAAISALASQLLSRKNSQHLMLFGTGNLASYLVKAHLTVRDIKQVTLWGRNAKKVSKLIADFSILYPAVTFKTSVDVNAEVASADIICCATGAKTPLFDGNSVSAGCHIDCLGNHMTDARECDTTTILRARVFVDSLTNTLNEAGELLIPMAEDAFNKDEIVGELADMCKTPSMLRQSSDEITLFKSVGTAISDLVAAHSVVEKLAD train_WT_idx001917 train +nadp+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKIISAEQVHQNLNFEELIPLLKQSFSRPFSMPQRQVYSLAPEQSENHDAFALLPSWNEEVIGNKAFTYFPDNAKKHDLPGLFSKIMLFKRQTGEPLALVDGTSVTYWRTAAISALASQLLSRKNSQHLMLFGTGNLASYLVKAHLTVRDIKQVTLWGRNAKKVSKLIADFSILYPAVTFKTSVDVNAEVASADIICCATGAKTPLFDGNSVSAGCHIDCLGNHMTDARECDTTTILRARVFVDSLTNTLNEAGELLIPMAEDAFNKDEIVGELADMCKTPSMLRQSSDEITLFKSVGTAISDLVAAHSVVEKLAD train_WT_idx001918 train +nadp+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSAQIIDGKIISQTVRQEVAARVKARTDAGLRAPGLAVVLVGQDPASQIYVGSKRKACEEVGFISKSFDLPSSASEQQLLDLIDELNQDPTMDGILVQLPLPAGMDCTRILERIDPEKDVDGFHPYNVGRLSQRIPKLRSCTPKGIITLLERYNIEVRGKHAVIVGASNIVGRPMTLELLLAGATTTTCHRFTQDLEGHIRQADILVVAVGKPNFIPGGWIKEGATVIDVGINRLENGKLCGDVEFDVACQRAKYITPVPGGVGPMTVASLIENTLLACEQYHSA train_WT_idx001919 train +nadp+ N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21 MPSAQIIDGKAIAAAIRSELKDKVAALRELYGGRVPGLASIIVGQRMDSKKYVQLKHKAAAEVGMASFNVELPEDISQEVLEVNVEKLNNDPNCHGIIVQLPLPKHLNENRAIEKIHPHKDADALLPVNVGLLHYKGREPPFTPCTAKGVIVLLKRCGIEMAGKRAVVLGRSNIVGAPVAALLMKENATVTIVHSGTSTEDMIDYLRTADIVIAAMGQPGYVKGEWIKEGAAVVDVGTTPVPDPSRKDGYRLVGDVCFEEAAARAAWISPVPGGVGPMTIAMLLENTLEAFKAALGVS train_WT_idx001920 train +nadp+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MPSAQIIDGKAIAAAIRSELKDKVAALRELYGGRVPGLASIIVGQRMDSKKYVQLKHKAAAEVGMASFNVELPEDISQEVLEVNVEKLNNDPNCHGIIVQLPLPKHLNENRAIEKIHPHKDADALLPVNVGLLHYKGREPPFTPCTAKGVIVLLKRCGIEMAGKRAVVLGRSNIVGAPVAALLMKENATVTIVHSGTSTEDMIDYLRTADIVIAAMGQPGYVKGEWIKEGAAVVDVGTTPVPDPSRKDGYRLVGDVCFEEAAARAAWISPVPGGVGPMTIAMLLENTLEAFKAALGVS train_WT_idx001921 train +nadp+ CC(=O)C(=O)[O-] MSKLLMIGTGPVAIQLANICYLKSDYEIDMVGRASTSEKSKRLYQAYKKEKQFEVKIQNEAHQHLEGKFEINRLYKDVKNVKGEYETVVMACTADAYYDTLQQLSLETLQSVKHVILISPTFGSQMIVEQFMSKFSQDIEVISFSTYLGDTRIVDKEAPNHVLTTGVKKKLYMGSTHSNSTMCQRISALAEQLKIQLEVVESPLHAETRNSSLYVHPPLFMNDFSLKAIFEGTDVPVYVYKLFPEGPITMTLIREMRLMWKEMMAILQAFRVPSVNLLQFMVKENYPVRPETLDEGDIEHFEILPDILQEYLLYVRYTAILIDPFSQPDENGHYFDFSAVPFKQVYKNEQDVVQIPRMPSEDYYRTAMIQHIGKMLGIKTPMIDQFLTRYEASCQAYKDMHQDQQLSSQFNTNLFEGDKALVTKFLEINRTLS train_WT_idx001922 train +nadp+ N[C@@H](CCCCN[C@@H](CCC(=O)O)C(=O)O)C(=O)O MAAVTLHLRAETKPLEARAALTPTTVKKLIAKGFKIYVEDSPQSTFNINEYRQAGAIIVPAGSWKTAPRDRIIIGLKEMPETDTFPLVHEHIQFAHCYKDQAGWQNVLMRFIKGHGTLYDLEFLENDQGRRVAAFGFYAGFAGAALGVRDWAFKQTHSDDEDLPAVSPYPNEKALVKDVTKDYKEALATGARKPTVLIIGALGRCGSGAIDLLHKVGIPDANILKWDIKETSRGGPFDEIPQADIFINCIYLSKPIAPFTNMEKLNNPNRRLRTVVDVSADTTNPHNPIPIYTVATVFNKPTVLVPTTAGPKLSVISIDHLPSLLPREASEFFSHDLLPSLELLPQRKTAPVWVRAKKLFDRHCARVKRSSRL train_WT_idx001923 train +nadp+ NCCCC[C@H](N)C(=O)O MAAVTLHLRAETKPLEARAALTPTTVKKLIAKGFKIYVEDSPQSTFNINEYRQAGAIIVPAGSWKTAPRDRIIIGLKEMPETDTFPLVHEHIQFAHCYKDQAGWQNVLMRFIKGHGTLYDLEFLENDQGRRVAAFGFYAGFAGAALGVRDWAFKQTHSDDEDLPAVSPYPNEKALVKDVTKDYKEALATGARKPTVLIIGALGRCGSGAIDLLHKVGIPDANILKWDIKETSRGGPFDEIPQADIFINCIYLSKPIAPFTNMEKLNNPNRRLRTVVDVSADTTNPHNPIPIYTVATVFNKPTVLVPTTAGPKLSVISIDHLPSLLPREASEFFSHDLLPSLELLPQRKTAPVWVRAKKLFDRHCARVKRSSRL train_WT_idx001924 train +nadp+ O=C(O)CCC(=O)C(=O)O MAAVTLHLRAETKPLEARAALTPTTVKKLIAKGFKIYVEDSPQSTFNINEYRQAGAIIVPAGSWKTAPRDRIIIGLKEMPETDTFPLVHEHIQFAHCYKDQAGWQNVLMRFIKGHGTLYDLEFLENDQGRRVAAFGFYAGFAGAALGVRDWAFKQTHSDDEDLPAVSPYPNEKALVKDVTKDYKEALATGARKPTVLIIGALGRCGSGAIDLLHKVGIPDANILKWDIKETSRGGPFDEIPQADIFINCIYLSKPIAPFTNMEKLNNPNRRLRTVVDVSADTTNPHNPIPIYTVATVFNKPTVLVPTTAGPKLSVISIDHLPSLLPREASEFFSHDLLPSLELLPQRKTAPVWVRAKKLFDRHCARVKRSSRL train_WT_idx001925 train +nadp+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAAVTLHLRAETKPLEARAALTPTTVKKLIAKGFKIYVEDSPQSTFNINEYRQAGAIIVPAGSWKTAPRDRIIIGLKEMPETDTFPLVHEHIQFAHCYKDQAGWQNVLMRFIKGHGTLYDLEFLENDQGRRVAAFGFYAGFAGAALGVRDWAFKQTHSDDEDLPAVSPYPNEKALVKDVTKDYKEALATGARKPTVLIIGALGRCGSGAIDLLHKVGIPDANILKWDIKETSRGGPFDEIPQADIFINCIYLSKPIAPFTNMEKLNNPNRRLRTVVDVSADTTNPHNPIPIYTVATVFNKPTVLVPTTAGPKLSVISIDHLPSLLPREASEFFSHDLLPSLELLPQRKTAPVWVRAKKLFDRHCARVKRSSRL train_WT_idx001926 train +nadp+ CC(C)C[C@H](N)C(=O)O MAAVTLHLRAETKPLEARAALTPTTVKKLIAKGFKIYVEDSPQSTFNINEYRQAGAIIVPAGSWKTAPRDRIIIGLKEMPETDTFPLVHEHIQFAHCYKDQAGWQNVLMRFIKGHGTLYDLEFLENDQGRRVAAFGFYAGFAGAALGVRDWAFKQTHSDDEDLPAVSPYPNEKALVKDVTKDYKEALATGARKPTVLIIGALGRCGSGAIDLLHKVGIPDANILKWDIKETSRGGPFDEIPQADIFINCIYLSKPIAPFTNMEKLNNPNRRLRTVVDVSADTTNPHNPIPIYTVATVFNKPTVLVPTTAGPKLSVISIDHLPSLLPREASEFFSHDLLPSLELLPQRKTAPVWVRAKKLFDRHCARVKRSSRL train_WT_idx001927 train +nadp+ O=C(O)CC(=O)C(=O)O MAAVTLHLRAETKPLEARAALTPTTVKKLIAKGFKIYVEDSPQSTFNINEYRQAGAIIVPAGSWKTAPRDRIIIGLKEMPETDTFPLVHEHIQFAHCYKDQAGWQNVLMRFIKGHGTLYDLEFLENDQGRRVAAFGFYAGFAGAALGVRDWAFKQTHSDDEDLPAVSPYPNEKALVKDVTKDYKEALATGARKPTVLIIGALGRCGSGAIDLLHKVGIPDANILKWDIKETSRGGPFDEIPQADIFINCIYLSKPIAPFTNMEKLNNPNRRLRTVVDVSADTTNPHNPIPIYTVATVFNKPTVLVPTTAGPKLSVISIDHLPSLLPREASEFFSHDLLPSLELLPQRKTAPVWVRAKKLFDRHCARVKRSSRL train_WT_idx001928 train +nadp+ CC(=O)C(=O)[O-] MAAVTLHLRAETKPLEARAALTPTTVKKLIAKGFKIYVEDSPQSTFNINEYRQAGAIIVPAGSWKTAPRDRIIIGLKEMPETDTFPLVHEHIQFAHCYKDQAGWQNVLMRFIKGHGTLYDLEFLENDQGRRVAAFGFYAGFAGAALGVRDWAFKQTHSDDEDLPAVSPYPNEKALVKDVTKDYKEALATGARKPTVLIIGALGRCGSGAIDLLHKVGIPDANILKWDIKETSRGGPFDEIPQADIFINCIYLSKPIAPFTNMEKLNNPNRRLRTVVDVSADTTNPHNPIPIYTVATVFNKPTVLVPTTAGPKLSVISIDHLPSLLPREASEFFSHDLLPSLELLPQRKTAPVWVRAKKLFDRHCARVKRSSRL train_WT_idx001929 train +nadp+ O=C(O)CCCC(=O)O MAAVTLHLRAETKPLEARAALTPTTVKKLIAKGFKIYVEDSPQSTFNINEYRQAGAIIVPAGSWKTAPRDRIIIGLKEMPETDTFPLVHEHIQFAHCYKDQAGWQNVLMRFIKGHGTLYDLEFLENDQGRRVAAFGFYAGFAGAALGVRDWAFKQTHSDDEDLPAVSPYPNEKALVKDVTKDYKEALATGARKPTVLIIGALGRCGSGAIDLLHKVGIPDANILKWDIKETSRGGPFDEIPQADIFINCIYLSKPIAPFTNMEKLNNPNRRLRTVVDVSADTTNPHNPIPIYTVATVFNKPTVLVPTTAGPKLSVISIDHLPSLLPREASEFFSHDLLPSLELLPQRKTAPVWVRAKKLFDRHCARVKRSSRL train_WT_idx001930 train +nadp+ CN(C)CC(=O)O MASTPRIVIIGAGIVGTNLADELVTRGWNNITVLDQGPLNMPGGSTSHAPGLVFQTNPSKTMASFAKYTVEKLLSLTEDGVSCFNQVGGLEVATTETRLADLKRKLGYAAAWGIEGRLLSPAECQELYPLLDGENILGGLHVPSDGLASAARAVQLLIKRTESAGVTYRGSTTVTGIEQSGGRVTGVQTADGVIPADIVVSCAGFWGAKIGAMIGMAVPLLPLAHQYVKTTPVPAQQGRNDQPNGARLPILRHQDQDLYYREHGDRYGIGSYAHRPMPVDVDTLGAYAPETVSEHHMPSRLDFTLEDFLPAWEATKQLLPALADSEIEDGFNGIFSFTPDGGPLLGESKELDGFYVAEAVWVTHSAGVAKAMAELLTTGRSETDLGECDITRFEDVQLTPEYVSETSQQNFVEIYDVLHPLQPRLSPRNLRVSPFHARHKELGAFFLEAGGWERPYWFEANAALLKEMPAEWLPPARDAWSGMFSSPIAAAEAWKTRTAVAMYDMTPLKRLEVSGPGALKLLQELTTADLAKKPGAVTYTLLLDHAGGVRSDITVARLSEDTFQLGANGNIDTAYFERAARHQTQSGSATDWVQVRDTTGGTCCIGLWGPLARDLVSKVSDDDFTNDGLKYFRAKNVVIGGIPVTAMRLSYVGELGWELYTSADNGQRLWDALWQAGQPFGVIAAGRAAFSSLRLEKGYRSWGTDMTTEHDPFEAGLGFAVKMAKESFIGKGALEGRTEEASARRLRCLTIDDGRSIVLGKEPVFYKEQAVGYVTSAAYGYTVAKPIAYSYLPGTVSVGDSVDIEYFGRRITATVTEDPLYDPKMTRLRG train_WT_idx001931 train +nadp+ CCNCCCNCCCNCCCNCC MAFPGPRVLVVGSGIAGLGAAQKLCSHRAAPHLRVLEATASAGGRIRSERCFGGVVELGAHWIHGPSQDNPVFQLAAEFGLLGEKELSEENQLVDTGGHVALPSMIWSSSGTSVSLELMTEMARLFYGLIERTREFLNESETPMASVGEFLKKEISQQVASWTEDDEDTRKRKLAILNTFFNIECCVSGTHSMDLVALAPFGEYTVLPGLDCILAGGYQGLTDRILASLPKDTVAFDKPVKTIHWNGSFQEAAFPGETFPVLVECEDGARLPAHHVIVTVPLGFLKEHQDTFFEPPLPAKKAEAIKKLGFGTNNKIFLEFEEPFWEPDCQFIQVVWEDTSPLQDTALSLQDTWFKKLIGFLVQPSFESSHVLCGFIAGLESEFMETLSDEEVLLSLTQVLRRVTGNPQLPAAKSVRRSQWHSAPYTRGSYSYVAVGSTGDDLDLMAQPLPEDGTGTQLQVLFAGEATHRTFYSTTHGALLSGWREADRLVSLWDSQVEQSRPRL train_WT_idx001932 train +nadp+ O=O MAFPGPRVLVVGSGIAGLGAAQKLCSHRAAPHLRVLEATASAGGRIRSERCFGGVVELGAHWIHGPSQDNPVFQLAAEFGLLGEKELSEENQLVDTGGHVALPSMIWSSSGTSVSLELMTEMARLFYGLIERTREFLNESETPMASVGEFLKKEISQQVASWTEDDEDTRKRKLAILNTFFNIECCVSGTHSMDLVALAPFGEYTVLPGLDCILAGGYQGLTDRILASLPKDTVAFDKPVKTIHWNGSFQEAAFPGETFPVLVECEDGARLPAHHVIVTVPLGFLKEHQDTFFEPPLPAKKAEAIKKLGFGTNNKIFLEFEEPFWEPDCQFIQVVWEDTSPLQDTALSLQDTWFKKLIGFLVQPSFESSHVLCGFIAGLESEFMETLSDEEVLLSLTQVLRRVTGNPQLPAAKSVRRSQWHSAPYTRGSYSYVAVGSTGDDLDLMAQPLPEDGTGTQLQVLFAGEATHRTFYSTTHGALLSGWREADRLVSLWDSQVEQSRPRL train_WT_idx001933 train +nadp+ C[C@@H]1Nc2[nH]c(=N)nc(O)c2N2CN(c3ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]4O[C@H](COP(=O)(O)O[C@@H](CCC(=O)O)C(=O)O)[C@@H](O)[C@H]4O)cc3)[C@H](C)[C@@H]12 MAEVSFGIELLPDDKPTKIAHLIKVAEDNGFEYAWICDHYNNYSYMGVLTLAAVITSKIKLGPGITNPYTRHPLITASNIATLDWISGGRAIIGMGPGDKATFDKMGLPFPCKIPIWNPEAEDEVGPATAIREVKEVIYQYLEGGPVEYEGKYVKTGTADVNARSIQGSDIPFYMGAQGPIMLKTAGEIADGVLVNASNPKDFEVAVPKIEEGAKEAGRSLDEIDVAAYTCFSIDKDEDKAIEATKIVVAFIVMGSPDVVLERHGIDTEKAEQIAEAIGKGDFGTAIGLVDEDMIEAFSIAGDPDTVVDKIEELLKAGVTQVVVGSPIGPDKEKAIELVGQEVIPHFKE train_WT_idx001934 train +nadp+ COC1=C(OC)C(=O)C(C)=CC1=O MAVVYYLLLAGLIACSHALAAGTPALGDDRGRPWPASLAALALDGKLRTDSNATAAASTDFGNITSALPAAVLYPSSTGDLVALLSAANSTPGWPYTIAFRGRGHSLMGQAFAPGGVVVNMASLGDAAAPPRINVSADGRYVDAGGEQVWIDVLRASLARGVAPRSWNDYLYLTVGGTLSNAGISGQAFRHGPQISNVLEMDVITGHGEMVTCSKQLNADLFDAVLGGLGQFGVITRARIAVEPAPARARWVRFVYTDFAAFSADQERLTAPRPGGGGASFGPMSYVEGSVFVNQSLATDLANTGFFTDADVARIVALAGERNATTVYSIEATLNYDNATAAAAAVDQELASVLGTLSYVEGFAFQRDVAYAAFLDRVHGEEVALNKLGLWRVPHPWLNMFVPRSRIADFDRGVFKGILQGTDIVGPLIVYPLNKSMWDDGMSAATPSEDVFYAVSLLFSSVAPNDLARLQEQNRRILRFCDLAGIQYKTYLARHTDRSDWVRHFGAAKWNRFVEMKNKYDPKRLLSPGQDIFN train_WT_idx001937 train +nadp+ [C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+3] STPAITLENPDIKYPLRLIDKEVVNHDTRRFRFALPSPEHILGLPVGQHIYLSARIDGNLVIRPYTPVSSDDDKGFVDLVIKVYFKDTHPKFPAGGKMSQYLESMKIGDTIEFRGPNGLLVYQGKGKFAIRPDKKSSPVIKTVKSVGMIAGGTGITPMLQVIRAIMKDPDDHTVCHLLFANQTEKDILLRPELEELRNEHSARFKLWYTVDRAPEAWDYSQGFVNEEMIRDHLPPPEEEPLVLMCGPPPMIQYACLPNLERVGHPKERCFAF train_WT_idx001939 train +nadp+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MLNVPSQAFPAPGSQQRVASQGRSKVPLKQGRSLMDWFRLTKSGKDFTGLKGGLIEVTEEELKKHNKKDDCWICIRGFVYNVSPYMEYHPGGEDELMRAAGADGTDLFNEVHRWVNYESMLKECLVGRMAVKPAVPKDCHEGKRVLNGMLPKSQVTDTLPREGPSSPSYDWFQTESSVTIVIYTKQKNINLDSVIVDLQDDSLRAEAVIKDHSYLIHIGLSHEVQENFSVRVIENVGKIEIVLQKKETVSWKCLGDPLEKHDSFIPKKDTGLYYRQCQLISKEDVTHDTRLFCLMLPPSTHLQVPVGQHVYLKLSVTGAEIVKPYTPVSESLLSDFKEPVLSPNKYIYFLIKIYPAGLFTPELDRLQIGDFVSVSGPEGNFKVSKLQEVEDLFLLAAGTGFTPMVTVLNHALTHMSSLRKVKLMFFNKTEDDIIWRCQLEKLALKDKRFHVEYVLSAPSPEWNGKQGHVSRALLSEFLQRSLENSKVFLCICGPTPFTDEGIRLLHDLNFSDDEIHGFTA train_WT_idx001941 train +nadp+ N=C(O)CCCCC1CCSS1 MAMANLARRKGYAVVLSSRSSLCLTRWRGFASGSDENDVVVIGGGPGGYVAAIKAAQLGLKTTCIEKRGTLGGTCLNVGCIPSKALLHSSHMYHEAKHAFANHGVKFSSVEVDLPAMMAQKDKAVSNLTKGIEGLFKKNKVNYVKGYGKLVSPSEVSVDTTEGGNTVVKGKHIIIATGSDVKSLPGITIDEKKVVSSTGALALTEIPKRLIVIGAGYIGLEMGSVWGRLGSEITVVEFASEIVPTMDAEVRKQFQRSLEKQGMKFKLKTKVVGVDTSGDGVKLTLEPAAGGDQTTLEADVVLVSAGRTPFTAELGLDKIGVETDKIGRILVNERFATNVSGVYAIGDVIPGPMLAHKAEEDGVACVEYIAGKVGHVDYDKVPGVVYTMPEVASVGKTEEQVKELGVEYRVGKFPFLANSRAKAIDNAEGLVKILAEKETDKILGVHIMAPNAGELIHEAAIALQYDASSEDIARVCHAHPTMSEAVKEAAMATYDKPIHI train_WT_idx001943 train +nadp+ C=Cc1c(C)c2cc3[n-]c(cc4nc(cc5nc(cc1[n-]2)C(C)=C5CCC(C)=O)C(CCC(C)=O)=C4C)c(C)c3C=C.[Fe+5] MAMANLARRKGYAVVLSSRSSLCLTRWRGFASGSDENDVVVIGGGPGGYVAAIKAAQLGLKTTCIEKRGTLGGTCLNVGCIPSKALLHSSHMYHEAKHAFANHGVKFSSVEVDLPAMMAQKDKAVSNLTKGIEGLFKKNKVNYVKGYGKLVSPSEVSVDTTEGGNTVVKGKHIIIATGSDVKSLPGITIDEKKVVSSTGALALTEIPKRLIVIGAGYIGLEMGSVWGRLGSEITVVEFASEIVPTMDAEVRKQFQRSLEKQGMKFKLKTKVVGVDTSGDGVKLTLEPAAGGDQTTLEADVVLVSAGRTPFTAELGLDKIGVETDKIGRILVNERFATNVSGVYAIGDVIPGPMLAHKAEEDGVACVEYIAGKVGHVDYDKVPGVVYTMPEVASVGKTEEQVKELGVEYRVGKFPFLANSRAKAIDNAEGLVKILAEKETDKILGVHIMAPNAGELIHEAAIALQYDASSEDIARVCHAHPTMSEAVKEAAMATYDKPIHI train_WT_idx001944 train +nadp+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAMASLARRKAYAVVSSSRSSVFLTSLRGFASGSDENDVVVIGGGPGGYVAAIKASQLGLKTTCIEKRGTLGGTCLNVGCIPSKALLHSSHMYHEAKHSFANHGIKLSSVEVDLAGMMAQKDKAVSNLTKGIEGLFKKNKVNYVKGYGKFVSPSEVSVDTIDGGNTVVKGKHIIIATGSDVKSLPGVTIDEKKIVSSTGALALTEIPKKLVVIGAGYIGLEMGSVWGRLGSEVTVVEFASDIVPTMDAEVRKQFQRSLEKQGMKFQLKTKVVGVDTSGDGVKLTLEPAAGGDQTILETDVVLVSAGRTPFTAGLGLDKIGVETDKIRRILVNERFTTNVSGVYAIGDVIPGPMLAHKAEEDGVACVEFIAGKVGHVDYDKVPGVVYTTPEVAYVGKTEEQVKALGVEYRVGKFPFMANSRAKAIDNAEGLVKILAEKETDKILGVHIMAPNAGELIHEAAIALQYDASSEDIARVCHAHPTMSEAVKEAAMATYDKPHSHMKSWLLLHSLLFIFVQQFTMTWR train_WT_idx001945 train +nadp+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MDEYDIVVIGGGPVGLFGTFYAGLRDMKTLLIDAQDELGGQLVSLYPEKIVYDVGGLAGIQAYELAQRLIEQAKMFGPDIKVNELADMIEKTNDNMWIVKTDKATYKTKTIFIAAGIGKIVPSRLGAKGEIEYENRGVYYTVRRKKDFEGKRVLIVGGGDSAVDWALTLAPVAKSVTLIHRRDQFRAHERSVKELFRVANVYVWHELKEVKGDGNKVTQAIIFDNRTKEEKVLDVDSVIISIGYKGDLGNIPKWGVTMKGRDIVVNGRMETNLPGVYAGGDIVQMEGSPKLALIAVGFAHAAIAISVAKKYVEPNASLFAGHSSEMDKFKPK train_WT_idx001946 train +nadp+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAVLSSVSSLIPFSYGATRLTSKASLASRTSGFNLSSRWNSTRNSPMLYLSRAVTNNSGTTEISDNETAPRTYSWPDNKRPRVCILGGGFGGLYTALRLESLVWPEDKKPQVVLVDQSERFVFKPMLYELLSGEVDVWEIAPRFSDLLTNTGIQFLRDRVKTLLPCDHLGVNGSEISVTGGTVLLESGFKIEYDWLVLALGAESKLDVVPGAMELAFPFYTLEDAIRVNEKLSKLERKNFKDGSAIKVAVVGCGYAGVELAATISERLQDRGIVQSINVSKNILTSAPDGNREAAMKVLTSRKVQLLLGYLVQSIKRASNLEEDEGYFLELQPAERGLESQIIEADIVLWTVGAKPLLTKLEPSGPNVLPLNARGQAETDETLRVKGHPRIFALGDSSSLRDSNGKILPTTAQVAFQEADFTGWNIWAAINNRPLLPFRFQNLGEMMTLGRYDAAISPSFIEGLTLEGPIGHAARKLAYLIRLPTDEHRFKVGISWFAKSAVDSIALLQSNLTKVLSGS train_WT_idx001949 train +nadp+ CC1=CC(=O)c2ccccc2C1=O MTDARPRICILGGGFGGLYTALRLGQLSWEGHTPPEIVLVDQRDRFLFAPFLYELVTEEMQTWEIAPPFVELLAESGVIFRQAEVTAIDFDHQKVLLNDQDKGTESLAFDQLVIALGGQTPLPNLPGLKDYGLGFRTLEDAYKLKQKLKSLEQADAEKIRIAIVGGGYSGVELAAKLGDRLGERGRIRIIERGKEILAMSPEFNRQQAQASLSAKGIWVDTETTVTAITATDVTLQFREQEDVIPVDLVLWTVGTTVSPLIRNLALPHNDQGQLRTNAQLQVEGKTNIFALGDGAEGRDASGQLIPTTAQGAFQQTDYCAWNIWANLTGRPLLPCRYQPLGEMLALGTDGAVLSGLGIKLSGPAALLARRLVYLYRFPTWQHQLTVGLNWLTRPLGDWLKNEPS train_WT_idx001950 train +nadp+ CC1=CC(=O)c2ccccc2C1=O MSKLISDAIAAEDASKWNTSYELYPPRSEKAEEDMMKVLVPNFMHQSPVFLDLTWGAGGRTSGTTMRLCKDLQHAHPDTPINMHITCTNTPKGLIKETLEFAKTHGIRNILALRGDPPSGEEFQVDPDGFACARDLVRYIRDTYGDYFCVSVAGYPEGHPSRIAENGTISHEDHQKELEYLKEKVDAGASFIITQLFYDASLYVKFVKRCREVGITVPILAGLLPITTYAGFVRMVSLCKTSVPSDVKKRVEELKENPDGLKEYGVEQCVQMIECIRASGLDYHHLHFYTLNNSAQIFKILKRLNALVE train_WT_idx001951 train +nadp+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MVGRRALIVLAHSERTSFNYAMKEAAAAALKKKGWEVVESDLYAMNFNPIISRKDITGKLKDPANFQYPAESVLAYKEGHLSPDIVAEQKKLEAADLVIFQFPLQWFGVPAILKGWFERVFIGEFAYTYAAMYDKGPFRSKKAVLSITTGGSGSMYSLQGIHGDMNVILWPIQSGILHFCGFQVLEPQLTYSIGHTPADARIQILEGWKKRLENIWDETPLYFAPSSLFDLNFQAGFLMKKEVQDEEKNKKFGLSVGHHLGKSIPTDNQIKARK train_WT_idx001952 train +nadp+ N=C(O)c1cc(N2CC2)c([N+](=O)[O-])cc1[N+](=O)[O-] MVGRRALIVLAHSERTSFNYAMKEAAAAALKKKGWEVVESDLYAMNFNPIISRKDITGKLKDPANFQYPAESVLAYKEGHLSPDIVAEQKKLEAADLVIFQFPLQWFGVPAILKGWFERVFIGEFAYTYAAMYDKGPFRSKKAVLSITTGGSGSMYSLQGIHGDMNVILWPIQSGILHFCGFQVLEPQLTYSIGHTPADARIQILEGWKKRLENIWDETPLYFAPSSLFDLNFQAGFLMKKEVQDEEKNKKFGLSVGHHLGKSIPTDNQIKARK train_WT_idx001953 train +nadp+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MVTRIVILGGGPAGYEAALVAATSHPETTQVTVIDCDGIGGAAVLDDCVPSKTFIASTGLRTELRRAPHLGFHIDFDDAKISLPQIHARVKTLAAAQSADITAQLLSMGVQVIAGRGELIDSTPGLARHRIKATAADGSTSEHEADVVLVATGASPRILPSAQPDGERILTWRQLYDLDALPDHLIVVGSGVTGAEFVDAYTELGVPVTVVASQDHVLPYEDADAALVLEESFAERGVRLFKNARAASVTRTGAGVLVTMTDGRTVEGSHALMTIGSVPNTSGLGLERVGIQLGRGNYLTVDRVSRTLATGIYAAGDCTGLLPLASVAAMQGRIAMYHALGEGVSPIRLRTVAATVFTRPEIAAVGVPQSVIDAGSVAARTIMLPLRTNARAKMSEMRHGFVKIFCRRSTGVVIGGVVVAPIASELILPIAVAVQNRITVNELAQTLAVYPSLSGSITEAARRLMAHDDLDCTAAQDAAEQLALVPHHLPTSN train_WT_idx001954 train +nadp+ CC1=CC(=O)C=C(C)C1=O MVTRIVILGGGPAGYEAALVAATSHPETTQVTVIDCDGIGGAAVLDDCVPSKTFIASTGLRTELRRAPHLGFHIDFDDAKISLPQIHARVKTLAAAQSADITAQLLSMGVQVIAGRGELIDSTPGLARHRIKATAADGSTSEHEADVVLVATGASPRILPSAQPDGERILTWRQLYDLDALPDHLIVVGSGVTGAEFVDAYTELGVPVTVVASQDHVLPYEDADAALVLEESFAERGVRLFKNARAASVTRTGAGVLVTMTDGRTVEGSHALMTIGSVPNTSGLGLERVGIQLGRGNYLTVDRVSRTLATGIYAAGDCTGLLPLASVAAMQGRIAMYHALGEGVSPIRLRTVAATVFTRPEIAAVGVPQSVIDAGSVAARTIMLPLRTNARAKMSEMRHGFVKIFCRRSTGVVIGGVVVAPIASELILPIAVAVQNRITVNELAQTLAVYPSLSGSITEAARRLMAHDDLDCTAAQDAAEQLALVPHHLPTSN train_WT_idx001955 train +nadp+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MVTRIVILGGGPAGYEAALVAATSHPETTQVTVIDCDGIGGAAVLDDCVPSKTFIASTGLRTELRRAPHLGFHIDFDDAKISLPQIHARVKTLAAAQSADITAQLLSMGVQVIAGRGELIDSTPGLARHRIKATAADGSTSEHEADVVLVATGASPRILPSAQPDGERILTWRQLYDLDALPDHLIVVGSGVTGAEFVDAYTELGVPVTVVASQDHVLPYEDADAALVLEESFAERGVRLFKNARAASVTRTGAGVLVTMTDGRTVEGSHALMTIGSVPNTSGLGLERVGIQLGRGNYLTVDRVSRTLATGIYAAGDCTGLLPLASVAAMQGRIAMYHALGEGVSPIRLRTVAATVFTRPEIAAVGVPQSVIDAGSVAARTIMLPLRTNARAKMSEMRHGFVKIFCRRSTGVVIGGVVVAPIASELILPIAVAVQNRITVNELAQTLAVYPSLSGSITEAARRLMAHDDLDCTAAQDAAEQLALVPHHLPTSN train_WT_idx001957 train +nadp+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSSFLSKRFISTTQRAMSQLPKAKSLIYSSHDQDVSKILKVHTYQPKGSAESSILLKTLAFPINPSDINQLEGVYPSKPEKVLDYSTEKPSAIAGNKGLFEVVSLPSGVKNLKAGDRVIPLQANFGTWSTYRTCESENDLIKIEGVDLYTAATIAVNGCTAYQMVNDYIEWDPSGNDWLVQNAGTSSVSKIVTQIAKDKGIKTLSVVRDRDNFDEVAENLEKKYGATKVISESQNGEREFGNEVLPKILGPNAQVKLALNSVGGKSCTNIARKLSPNGLMLTYGGMSKQPVTLPTGLFIFNSIRSHGFWVTANSKRDPENKRKTVDAVVKLYRDGKIISPKEDIRTLEWDVNNLSDEGVLDLVNRGIATKGAKNMVVLKW train_WT_idx001958 train +nadp+ Oc1ccc(O)cc1 MSSFLSKRFISTTQRAMSQLPKAKSLIYSSHDQDVSKILKVHTYQPKGSAESSILLKTLAFPINPSDINQLEGVYPSKPEKVLDYSTEKPSAIAGNKGLFEVVSLPSGVKNLKAGDRVIPLQANFGTWSTYRTCESENDLIKIEGVDLYTAATIAVNGCTAYQMVNDYIEWDPSGNDWLVQNAGTSSVSKIVTQIAKDKGIKTLSVVRDRDNFDEVAENLEKKYGATKVISESQNGEREFGNEVLPKILGPNAQVKLALNSVGGKSCTNIARKLSPNGLMLTYGGMSKQPVTLPTGLFIFNSIRSHGFWVTANSKRDPENKRKTVDAVVKLYRDGKIISPKEDIRTLEWDVNNLSDEGVLDLVNRGIATKGAKNMVVLKW train_WT_idx001960 train +nadp+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAKVLVLYYSMYGHIETMARAVAEGASKVDGAEVVVKRVPETMPPQLFEKAGGKTQTAPVATPQELADYDAIIFGTPTRFGNMSGQMRTFLDQTGGLWASGALYGKLASVFSSTGTGGGQEQTITSTWTTLAHHGMVIVPIGYAAQELFDVSQVRGGTPYGATTIAGGDGSRQPSQEELSIARYQGEYVAGLAVKLNG train_WT_idx001961 train +nadp+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAKVLVLYYSMYGHIETMARAVAEGASKVDGAEVVVKRVPETMPPQLFEKAGGKTQTAPVATPQELADYDAIIFGTPTRFGNMSGQMRTFLDQTGGLWASGALYGKLASVFSSTGTGGGQEQTITSTWTTLAHHGMVIVPIGYAAQELFDVSQVRGGTPYGATTIAGGDGSRQPSQEELSIARYQGEYVAGLAVKLNG train_WT_idx001962 train +nadp+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MARILVIFHSITGNTMKLAKAVADGAREGGAEVAVKRVPETIPAEILEKNPGYVKVREELESFEVARPEELQDYDAIIFGSPTRFGVMSSQMKQFIDMTGRLWMERRLEGKVGAVFTSNEMPHGGKEATLLSMLLPLFAHGMIIVGLPPAKELYRAGSYYGAASTGVPKEDDLQVAKMLGKRVAEVAEKLC train_WT_idx001963 train +nadp+ CC1=CC(=O)C=CC1=O MIAITGATGQLGHYVIESLMKTVPASQIVAIVRNPAKAQALAAQGITVRQADYGDEAALTSALQGVEKLLLISSSEVGQRAPQHRNVINAAKAAGVKFIAYTSLLHADTSPLGLADEHIETEKMLADSGIVYTLLRNGWYSENYLASAPAALEHGVFIGAAGDGKIASATRADYAAAAARVISEAGHEGKVYELAGDSAWTLTQLAAELTKQSGKQVTYQNLSEADFAAALKSVGLPDGLADMLADSDVGASKGGLFDDSKTLSKLIGHPTTTLAESVSHLFNVNN train_WT_idx001964 train +nadp+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MLAVHFDKPGGPENLYVKEVAKPSPGEGEVLLKVAASALNRADLMQRQGQYDPPPGASNILGLEASGHVAELGPGCQGHWKIGDTAMALLPGGGQAQYVTVPEGLLMPIPEGLTLTQAAAIPEAWLTAFQLLHLVGNVQAGDYVLIHAGLSGVGTAAIQLTRMAGAIPLVTAGSQKKLQMAEKLGAAAGFNYKKEDFSEATLKFTKGAGVNLILDCIGGSYWEKNVNCLALDGRWVLYGLMGGGDINGPLFSKLLFKRGSLITSLLRSRDNKYKQMLVNAFTEQILPHFSTEGPQRLLPVLDRIYPVTEIQEAHKYMEANKNIGKIVLELPQ train_WT_idx001965 train +nadp+ O=C1C(=O)c2ccccc2-c2ccccc21 MATGQKLMRAVRVFEFGGPEVLKLRSDIAVPIPKDHQVLIKVHACGVNPVETYIRSGTYSRKPLLPYTPGSDVAGVIEAVGDNASAFKKGDRVFTSSTISGGYAEYALAADHTVYKLPEKLDFKQGAAIGIPYFTAYRALIHSACVKAGESVLVHGASGGVGLAACQIARAYGLKILGTAGTEEGQKIVLQNGAHEVFNHREVNYIDKIKKYVGEKGIDIIIEMLANVNLSKDLSLLSHGGRVIVVGSRGTIEINPRDTMAKESSIIGVTLFSSTKEEFQQYAAALQAGMEIGWLKPVIGSQYPLEKVAEAHENIIHGSGATGKMILLL train_WT_idx001966 train +nadp+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MARKLFTPITIKDMTLKNRIVMSPMCMYSSHEKDGKLTPFHMAHYISRAIGQVGLIIVEASAVNPQGRITDQDLGIWSDEHIEGFAKLTEQVKEQGSKIGIQLAHAGRKAELEGDIFAPSAIAFDEQSATPVEMSAEKVKETVQEFKQAAARAKEAGFDVIEIHAAHGYLIHEFLSPLSNHRTDEYGGSPENRYRFLREIIDEVKQVWDGPLFVRVSASDYTDKGLDIADHIGFAKWMKEQGVDLIDCSSGALVHADINVFPGYQVSFAEKIREQADMATGAVGMITDGSMAEEILQNGRADLIFIGRELLRDPFFARTAAKQLNTEIPAPVQYERGW train_WT_idx001967 train +nadp+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MEATLPVLDAKTAALKRRSIRRYRKDPVPEGLLREILEAALRAPSAWNLQPWRIVVVRDPATKRALREAAFGQAHVEEAPVVLVLYADLEDALAHLDEVIHPGVQGERREAQKQAIQRAFAAMGQEARKAWASGQSYILLGYLLLLLEAYGLGSVPMLGFDPERVKAILGLPSHAAIPALVALGYPAEEGYPSHRLPLERVVLWR train_WT_idx001968 train +nadp+ Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C MEATLPVLDAKTAALKRRSIRRYRKDPVPEGLLREILEAALRAPSAWNLQPWRIVVVRDPATKRALREAAFGQAHVEEAPVVLVLYADLEDALAHLDEVIHPGVQGERREAQKQAIQRAFAAMGQEARKAWASGQSYILLGYLLLLLEAYGLGSVPMLGFDPERVKAILGLPSHAAIPALVALGYPAEEGYPSHRLPLERVVLWR train_WT_idx001969 train +nadp+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MKVVVVGCTHAGTSAVKSILANHPEAEVTVYERNDNISFLSCGIALYVGGVVKNAADLFYSNPEELASLGATVKMEHNVEEINVDDKTVTAKNLQTGATETVSYDKLVMTTGSWPIIPPIPGIDAENILLCKNYSQANVIIEKAKDAKRVVVVGGGYIGIELVEAFVESGKQVTLVDGLDRILNKYLDKPFTDVLEKELVDRGVNLALGENVQQFVADEQGKVAKVITPSQEFEADMVIMCVGFRPNTELLKDKVDMLPNGAIEVNEYMQTSNPDIFAAGDSAVVHYNPSQTKNYIPLATNAVRQGMLVGRNLTEQKLAYRGTQGTSGLYLFGWKIGSTGVTKESAKLNGLDVEATVFEDNYRPEFMPTTEKVLMELVYEKGTQRIVGGQLMSKYDITQSANTLSLAVQNKMTVEDLAISDFFFQPHFDRPWNYLNLLAQAALENM train_WT_idx001971 train +l-malate N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MTTRKESELEGVTLLGNQGTNYLFEYAPDVLESFPNKHVNRDYFVKFNCPEFTSLCPKTGQPDFATIYISYIPDEKMVESKSLKLYLFSFRNHGDFHEDCMNIIMNDLIELMDPRYIEVWGKFTPRGGISIDPYTNYGKPGTKYEKMAEYRMMNHDLYPETIDNR train_WT_idx001972 train +l-malate CN(C)c1ccc(N=Nc2ccccc2C(=O)O)cc1 MNMLVINGTPRKHGRTRIAASYISALYHTDLIDLSEFILPIFNGEAEQSELLQVQELKQRVTKADAIVLISPEYHSGMSGALKNALDYLSSEQFKYKPVALLAVAGGGKGGINALNNMRTVMRGVYANVIPKQLVLDPVHIDIENAAVTENIKVSIKELVEELSMFAKAGNPGV train_WT_idx001973 train +l-malate COc1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1N=Nc1ccc2c(S(=O)(=O)O)cccc2c1O MNMLVINGTPRKHGRTRIAASYISALYHTDLIDLSEFILPIFNGEAEQSELLQVQELKQRVTKADAIVLISPEYHSGMSGALKNALDYLSSEQFKYKPVALLAVAGGGKGGINALNNMRTVMRGVYANVIPKQLVLDPVHIDIENAAVTENIKVSIKELVEELSMFAKAGNPGV train_WT_idx001974 train +l-malate C[n+]1ccc(-c2cc[n+](C)cc2)cc1.[Cl-].[Cl-] MTRIKINARRIFSLLIPFFFFTSVHAEQTAAPAKPVTVEAKNETFAPQHPDQYLSWKATSEQSERVDALAEDPRLVILWAGYPFSRDYNKPRGHAFAVTDVRETLRTGAPKNAEDGPLPMACWSCKSPDVARLIQKDGEDGYFHGKWARGGPEIVNNLGCADCHNTASPEFAKGKPELTLSRPYAARAMEAIGKPFEKAGRFDQQSMVCGQCHVEYYFDGKNKAVKFPWDDGMKVENMEQYYDKIAFSDWTNSLSKTPMLKAQHPEYETWTAGIHGKNNVTCIDCHMPKVQNAEGKLYTDHKIGNPFDNFAQTCANCHTQDKAALQKVVAERKQSINDLKIKVEDQLVHAHFEAKAALDAGATEAEMKPIQDDIRHAQWRWDLAIASHGIHMHAPEEGLRMLGTAMDKAADARTKLARLLATKGITHEIQIPDISTKEKAQQAIGLNMEQIKAEKQDFIKTVIPQWEEQARKNGLLSQ train_WT_idx001977 train +l-malate CCCC[N+](=O)[O-] MVDFKLSPSQLEARRHAQAFANTVLTKASAEYSTQKDQLSRFQATRPFYREAVRHGLIKAQVPIPLGGTMESLVHESIILEELFAVEPATSITIVATALGLMPVILCDSPSLQEKFLKPFISGEGEPLASLMHSEPNGTANWLQKGGPGLQTTARKVGNEWVISGEKLWPSNSGGWDYKGADLACVVCRVSDDPSKPQDPNVDPATQIAVLLVTRETIANNKKDAYQILGEPELAGHITTSGPHTRFTEFHVPHENLLCTPGLKAQGLVETAFAMSAALVGAMAIGTARAAFEEALVFAKSDTRGGSKHIIEHQSVADKLIDCKIRLETSRLLVWKAVTTLEDEALEWKVKLEMAMQTKIYTTDVAVECVIDAMKAVGMKSYAKDMSFPRLLNEVMCYPLFDGGNIGLRRRQMQRVMALEDYEPWAATYGSSKVDKSRL train_WT_idx001979 train +l-malate CC[N+](=O)[O-] MVDFKLSPSQLEARRHAQAFANTVLTKASAEYSTQKDQLSRFQATRPFYREAVRHGLIKAQVPIPLGGTMESLVHESIILEELFAVEPATSITIVATALGLMPVILCDSPSLQEKFLKPFISGEGEPLASLMHSEPNGTANWLQKGGPGLQTTARKVGNEWVISGEKLWPSNSGGWDYKGADLACVVCRVSDDPSKPQDPNVDPATQIAVLLVTRETIANNKKDAYQILGEPELAGHITTSGPHTRFTEFHVPHENLLCTPGLKAQGLVETAFAMSAALVGAMAIGTARAAFEEALVFAKSDTRGGSKHIIEHQSVADKLIDCKIRLETSRLLVWKAVTTLEDEALEWKVKLEMAMQTKIYTTDVAVECVIDAMKAVGMKSYAKDMSFPRLLNEVMCYPLFDGGNIGLRRRQMQRVMALEDYEPWAATYGSSKVDKSRL train_WT_idx001980 train +l-malate Oc1nc(O)c2nc(O)[nH]c2n1 MFTMDDLNQMDTQTLTDTLGSIFEHSSWIAERSAALRPFSSLSDLHRKMTGIVKAADRETQLDLIKKHPRLGTKKTMSDDSVREQQNAGLGKLEQQEYEEFLMLNEHYYDRFGFPFILAVKGKTKQDIHQALLARLESERETEFQQALIEIYRIARFRLADIITEKGETQMKRTMSYGKGNVFAYRTYLKPLTGVKQIPESSFAGRDNTVVGVDVTCEIGGEAFLPSFTDGDNTLVVATDSMKNFIQRHLASYEGTTTEGFLHYVAHRFLDTYSHMDTITLTGEDIPFEAMPAYEEKELSTSRLVFRRSRNERSRSVLKAERSGNTITITEQYSEIMDLQLVKVSGNSFVGFIRDEYTTLPEDGNRPLFVYLNISWQYENTNDSYASDPARYVAAEQVRDLASTVFHELETPSIQNLIYHIGCRILARFPQLTDVSFQSQNHTWDTVVEEIPGSKGKVYTEPRPPYGFQHFTVTREDAEKEKQKAAEKCRSLKA train_WT_idx001981 train +l-malate N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MPKIVVVGAVAGGATCASQIRRLDKESDIIIFEKDRDMSFANCALPYVIGEVVEDRRYALAYTPEKFYDRKQITVKTYHEVIAINDERQTVSVLNRKTNEQFEESYDKLILSPGASANSLGFESDITFTLRNLEDTDAIDQFIKANQVDKVLVVGAGYVSLEVLENLNERGLHPTLIHRSDKINKLMDADMNQPILDELDKREIPYRLNEEINAINGNEITFKSGKVEHYDMIIEGVGTHPNSKFIESSNIKLDRKGFIPVNDKFETNVPNIYAIGDIATSHYRHVDLPASVPLAWGAHRAASIVAEQIAGNDTIEFKGFLGNNIVKFFDYTFASVGVKPNELKQFDYKMVEVTQGAHANYYPGNSPLHLRVYYDTSNRQILRAAAVGKEGADKRIDVLSMAMMNQLTVDELTEFEVAYAPPYSHPKDLINMIGYKAK train_WT_idx001983 train +l-malate N=C(O)CN=C(O)[C@H](CSSC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=N)O)N=C(O)CC[C@H](N)C(=O)O MTQHFDLIAIGGGSGGLAVAEKAAAFGKRVALIESKALGGTCVNVGCVPKKVMWYASHLAEAVRDAPGFGVQASGGTLDWPRLVAGRDRYIGAINSFWDGYVERLGITRVDGHARFVDAHTIEVEGQRLSADHIVIATGGRPIVPRLPGAELGITSDGFFALQQQPKRVAIIGAGYIGIELAGLLRSFGSEVTVVALEDRLLFQFDPLLSATLAENMHAQGIETHLEFAVAALERDAQGTTLVAQDGTRLEGFDSVIWAVGRAPNTRDLGLEAAGIEVQSNGMVPTDAYQNTNVPGVYALGDITGRDQLTPVAIAAGRRLAERLFDGQSERKLDYDNIPTVVFAHPPLSKVGLSEPEARERLGDVLTVYETSFTPMRYALNEHGPKTAMKLVCAGPEQRVVGVHVIGDGADEMLQGFAVAVKMGATKADFDNTVAIHPGSAEELVTLKEPVRRPGDPLPEGAA train_WT_idx001985 train +l-malate N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSTEIKTQVVVLGAGPAGYSAAFRCADLGLETVIVERYNTLGGVCLNVGCIPSKALLHVAKVIEEAKALAEHGIVFGEPKTDIDKIRTWKEKVINQLTGGLAGMAKGRKVKVVNGLGKFTGANTLEVEGENGKTVINFDNAIIAAGSRPIQLPFIPHEDPRIWDSTDALELKEVPERLLVMGGGIIGLEMGTVYHALGSQIDVVEMFDQVIPAADKDIVKVFTKRISKKFNLMLETKVTAVEAKEDGIYVTMEGKKAPAEPQRYDAVLVAIGRVPNGKNLDAGKAGVEVDDRGFIRVDKQLRTNVPHIFAIGDIVGQPMLAHKGVHEGHVAAEVIAGKKHYFDPKVIPSIAYTEPEVAWVGLTEKEAKEKGISYETATFPWAASGRAIASDCADGMTKLIFDKESHRVIGGAIVGTNGGELLGEIGLAIEMGCDAEDIALTIHAHPTLHESVGLAAEVFEGSITDLPNPKAKKK train_WT_idx001986 train +l-malate [Cr+6] MKTYDLIVIGTGPGGYPAAIRGAQLGLKVLAVEAAEVGGVCLNVGCIPTKALLHAAETVHHLKGAEGFGLKAKPELDLKKLGAWRDGVVKKLTGGVAGLLKGNKVELLRGFARFKGPREIEVNGETYGAQSFIIATGSEPMPLKGFPFGEDVWDSTRALRVEEGIPKRLLVIGGGAVGLELGQIYHRLGSEVTLIEYMPEILPAGDRETAALLRKALEKEGLKVRTGTKAVGYEKKQDGLHVLLEAAQGGSQEEIVVDKILVAVGRRPRTEGLGLEKAGVKVDERGFIQVNARMETSAPGVYAIGDVARPPLLAHKAMKEGLVAAENAAGKNALFDFQVPSVVYTGPEWAGVGLTEEEARKAGYNVKVGKFPFSASGRALTLGGAEGLIKVVGDAETDLLLGVFVVGPQAGELIAEATLALEMGATVSDLGLTIHPHPTLSEGLMEAAEALHKQAIHILNR train_WT_idx001987 train +l-malate N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MQSWSRVYCSLAKRGHFNRISHGLQGLSAVPLRTYADQPIDADVTVIGSGPGGYVAAIKAAQLGFKTVCIEKNETLGGTCLNVGCIPSKALLNNSHYYHMAHGKDFASRGIEMSEVRLNLDKMMEQKSTAVKALTGGIAHLFKQNKVVHVNGYGKITGKNQVTATKADGGTQVIDTKNILIATGSEVTPFPGITIDEDTIVSSTGALSLKKVPEKMVVIGAGVIGVELGSVWQRLGADVTAVEFLGHVGGVGIDMEISKNFQRILQKQGFKFKLNTKVTGATKKSDGKIDVSIEAASGGKAEVITCDVLLVCIGRRPFTKNLGLEELGIELDPRGRIPVNTRFQTKIPNIYAIGDVVAGPMLAHKAEDEGIICVEGMAGGAVHIDYNCVPSVIYTHPEVAWVGKSEEQLKEEGIEYKVGKFPFAANSRAKTNADTDGMVKILGQKSTDRVLGAHILGPGAGEMVNEAALALEYGASCEDIARVCHAHPTLSEAFREANLAASFGKSINF train_WT_idx001988 train +l-malate N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MQSWSRVYCSLAKRGHFNRISHGLQGLSAVPLRTYADQPIDADVTVIGSGPGGYVAAIKAAQLGFKTVCIEKNETLGGTCLNVGCIPSKALLNNSHYYHMAHGKDFASRGIEMSEVRLNLDKMMEQKSTAVKALTGGIAHLFKQNKVVHVNGYGKITGKNQVTATKADGGTQVIDTKNILIATGSEVTPFPGITIDEDTIVSSTGALSLKKVPEKMVVIGAGVIGVELGSVWQRLGADVTAVEFLGHVGGVGIDMEISKNFQRILQKQGFKFKLNTKVTGATKKSDGKIDVSIEAASGGKAEVITCDVLLVCIGRRPFTKNLGLEELGIELDPRGRIPVNTRFQTKIPNIYAIGDVVAGPMLAHKAEDEGIICVEGMAGGAVHIDYNCVPSVIYTHPEVAWVGKSEEQLKEEGIEYKVGKFPFAANSRAKTNADTDGMVKILGQKSTDRVLGAHILGPGAGEMVNEAALALEYGASCEDIARVCHAHPTLSEAFREANLAASFGKSINF train_WT_idx001989 train +l-malate N=C(O)CCCCC(S)CCS MQSWSRVYCSLAKRGHFNRISHGLQGLSAVPLRTYADQPIDADVTVIGSGPGGYVAAIKAAQLGFKTVCIEKNETLGGTCLNVGCIPSKALLNNSHYYHMAHGKDFASRGIEMSEVRLNLDKMMEQKSTAVKALTGGIAHLFKQNKVVHVNGYGKITGKNQVTATKADGGTQVIDTKNILIATGSEVTPFPGITIDEDTIVSSTGALSLKKVPEKMVVIGAGVIGVELGSVWQRLGADVTAVEFLGHVGGVGIDMEISKNFQRILQKQGFKFKLNTKVTGATKKSDGKIDVSIEAASGGKAEVITCDVLLVCIGRRPFTKNLGLEELGIELDPRGRIPVNTRFQTKIPNIYAIGDVVAGPMLAHKAEDEGIICVEGMAGGAVHIDYNCVPSVIYTHPEVAWVGKSEEQLKEEGIEYKVGKFPFAANSRAKTNADTDGMVKILGQKSTDRVLGAHILGPGAGEMVNEAALALEYGASCEDIARVCHAHPTLSEAFREANLAASFGKSINF train_WT_idx001990 train +l-malate N=C(O)CCCCC(S)CCS MAMANLARRKGYSLLSSETLRYSFSLRSRAFASGSDENDVVIIGGGPGGYVAAIKAAQLGFKTTCIEKRGALGGTCLNVGCIPSKALLHSSHMYHEAKHSFANHGVKVSNVEIDLAAMMGQKDKAVSNLTRGIEGLFKKNKVTYVKGYGKFVSPSEISVDTIEGENTVVKGKHIIIATGSDVKSLPGVTIDEKKIVSSTGALALSEIPKKLVVIGAGYIGLEMGSVWGRIGSEVTVVEFASEIVPTMDAEIRKQFQRSLEKQGMKFKLKTKVVGVDTSGDGVKLTVEPSAGGEQTIIEADVVLVSAGRTPFTSGLNLDKIGVETDKLGRILVNERFSTNVSGVYAIGDVIPGPMLAHKAEEDGVACVEYLAGKVGHVDYDKVPGVVYTNPEVASVGKTEEQVKETGVEYRVGKFPFMANSRAKAIDNAEGLVKIIAEKETDKILGVHIMAPNAGELIHEAAIALQYDASSEDIARVCHAHPTMSEAIKEAAMATYDKPIHI train_WT_idx001992 train +l-malate O=C(O)CCC(=O)C(=O)O MQSWSRVYCSLAKRGHFNRISHGLQGLSAVPLRTYADQPIDADVTVIGSGPGGYVAAIKAAQLGFKTVCIEKNETLGGTCLNVGCIPSKALLNNSHYYHMAHGKDFASRGIEMSEVRLNLDKMMEQKSTAVKALTGGIAHLFKQNKVVHVNGYGKITGKNQVTATKADGGTQVIDTKNILIATGSEVTPFPGITIDEDTIVSSTGALSLKKVPEKMVVIGAGVIGVELGSVWQRLGADVTAVEFLGHVGGVGIDMEISKNFQRILQKQGFKFKLNTKVTGATKKSDGKIDVSIEAASGGKAEVITCDVLLVCIGRRPFTKNLGLEELGIELDPRGRIPVNTRFQTKIPNIYAIGDVVAGPMLAHKAEDEGIICVEGMAGGAVHIDYNCVPSVIYTHPEVAWVGKSEEQLKEEGIEYKVGKFPFAANSRAKTNADTDGMVKILGQKSTDRVLGAHILGPGAGEMVNEAALALEYGASCEDIARVCHAHPTLSEAFREANLAASFGKSINF train_WT_idx001993 train +l-malate O=C(O)CCC(=O)C(=O)O MLSRSRCVSRAFSRSLSAFQKGNCPLGRRSLPGVSLCQGPGYPNSRKVVINNSVFSVRFFRTTAVCKDDLVTVKTPAFAESVTEGDVRWEKAVGDTVAEDEVVCEIETDKTSVQVPSPANGVIEALLVPDGGKVEGGTPLFTLRKTGAAPAKAKPAEAPAAAAPKAEPTAAAVPPPAAPIPTQMPPVPSPSQPPSGKPVSAVKPTVAPPLAEPGAGKGLRSEHREKMNRMRQRIAQRLKEAQNTCAMLTTFNEIDMSNIQEMRARHKEAFLKKHNLKLGFMSAFVKASAFALQEQPVVNAVIDDTTKEVVYRDYIDISVAVATPRGLVVPVIRNVEAMNFADIERTITELGEKARKNELAIEDMDGGTFTISNGGVFGSLFGTPIINPPQSAILGMHGIFDRPVAIGGKVEVRPMMYVALTYDHRLIDGREAVTFLRKIKAAVEDPRVLLLDL train_WT_idx001994 train +l-malate N=C(O)CCCCC1CCSS1 MQSWSRVYCSLAKRGHFNRISHGLQGLSAVPLRTYADQPIDADVTVIGSGPGGYVAAIKAAQLGFKTVCIEKNETLGGTCLNVGCIPSKALLNNSHYYHMAHGKDFASRGIEMSEVRLNLDKMMEQKSTAVKALTGGIAHLFKQNKVVHVNGYGKITGKNQVTATKADGGTQVIDTKNILIATGSEVTPFPGITIDEDTIVSSTGALSLKKVPEKMVVIGAGVIGVELGSVWQRLGADVTAVEFLGHVGGVGIDMEISKNFQRILQKQGFKFKLNTKVTGATKKSDGKIDVSIEAASGGKAEVITCDVLLVCIGRRPFTKNLGLEELGIELDPRGRIPVNTRFQTKIPNIYAIGDVVAGPMLAHKAEDEGIICVEGMAGGAVHIDYNCVPSVIYTHPEVAWVGKSEEQLKEEGIEYKVGKFPFAANSRAKTNADTDGMVKILGQKSTDRVLGAHILGPGAGEMVNEAALALEYGASCEDIARVCHAHPTLSEAFREANLAASFGKSINF train_WT_idx001995 train +l-malate Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(=N)[nH]1 MSERFPNDVDPIETRDWLQAIESVIREEGVERAQYLIDQLLAEARKGGVNVAAGTGISNYINTIPVEEQPEYPGNLELERRIRSAIRWNAIMTVLRASKKDLELGGHMASFQSSATIYDVCFNHFFRARNEQDGGDLVYFQGHISPGVYARAFLEGRLTQEQLDNFRQEVHGNGLSSYPHPKLMPEFWQFPTVSMGLGPIGAIYQAKFLKYLEHRGLKDTSKQTVYAFLGDGEMDEPESKGAITIATREKLDNLVFVINCNLQRLDGPVTGNGKIINELEGIFEGAGWNVIKVMWGSRWDELLRKDTSGKLIQLMNETVDGDYQTFKSKDGAYVREHFFGKYPETAALVADWTDEQIWALNRGGHDPKKIYAAFKKAQETKGKATVILAHTIKGYGMGDAAEGKNIAHQVKKMNMDGVRHIRDRFNVPVSDADIEKLPYITFPEGSEEHTYLHAQRQKLHGYLPSRQPNFTEKLELPSLQDFGALLEEQSKEISTTIAFVRALNVMLKNKSIKDRLVPIIADEARTFGMEGLFRQIGIYSPNGQQYTPQDREQVAYYKEDEKGQILQEGINELGAGCSWLAAATSYSTNNLPMIPFYIYYSMFGFQRIGDLCWAAGDQQARGFLIGGTSGRTTLNGEGLQHEDGHSHIQSLTIPNCISYDPAYAYEVAVIMHDGLERMYGEKQENVYYYITTLNENYHMPAMPEGAEEGIRKGIYKLETIEGSKGKVQLLGSGSILRHVREAAEILAKDYGVGSDVYSVTSFTELARDGQDCERWNMLHPLETPRVPYIAQVMNDAPAVASTDYMKLFAEQVRTYVPADDYRVLGTDGFGRSDSRENLRHHFEVDASYVVVAALGELAKRGEIDKKVVADAIAKFNIDADKVNPRLA train_WT_idx001997 train +l-malate N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 VNVGCVPKKVMWNTAVHSEFIHDHVDYGFQNCKSKFNWHVIKEKRDAYVSRLNNIYQNNLTKSHIEVIHGYATFRDGPQPTAEVNGKKFTAPHILIATGGVPTVPHENQIPGASLGITSDGFFQLEDLPSRSVIVGAGYIAVEIAGILSALGSKTSLMIRHDKVLRSFDSLISSNCTEELENAGGVEVLTVKKFSQVKEVKKTSSGLELHVVTALPGRKPTVTTIPDVDCLLWAIGRDPNSKGLNLNKLGIQTDDKGHILVDEFQNTNVKGVYAVGDVCGKALLTPVAIAAGRKLAHRLFEGKEDSRLDYDNIPTVVFSHPPIGTVGLTEDEAVHKYGKDNVKIYSTAFTPMYHAVTTRKTKCVMKMVCANKEEKVVGIHMQGIGCDEMLQGFAVAVKMGATKADFDNRVAIHPTSSEELVTLR train_WT_idx001999 train +l-malate CSS(C)(=O)=O MCKDKNEKKNYEHVNANEKNGYLASEKNELTKNKVEEHTYDYDYVVIGGGPGGMASAKEAAAHGARVLLFDYVKPSSQGTKWGIGGTCVNVGCVPKKLMHYAGHMGSIFKLDSKAYGWKFDNLKHDWKKLVTTVQSHIRSLNFSYMTGLRSSKVKYINGLAKLKDKNTVSYYLKGDLSKEETVTGKYILIATGCRPHIPDDVEGAKELSITSDDIFSLKKDPGKTLVVGASYVALECSGFLNSLGYDVTVAVRSIVLRGFDQQCAVKVKLYMEEQGVMFKNGILPKKLTKMDDKILVEFSDKTSELYDTVLYAIGRKGDIDGLNLESLNMNVNKSNNKIIADHLSCTNIPSIFAVGDVAENVPELAPVAIKAGEILARRLFKDSDEIMDYSYIPTSIYTPIEYGACGYSEEKAYELYGKSNVEVFLQEFNNLEISAVHRQKHIRAQKDEYDLDVSSTCLAKLVCLKNEDNRVIGFHYVGPNAGEVTQGMALALRLKVKKKDFDNCIGIHPTDAESFMNLFVTISSGLSYAAKGGCGGGKCG train_WT_idx002000 train +l-malate O=C1C=CC(=O)c2c(O)cccc21 MNDSKDAPKSYDFDLIIIGGGSGGLAAAKEAAKFDKKVMVLDFVTPTPLGTRWGLGGTCVNVGCIPKKLMHQAALLGQALKDSRNYGWKLEDTVKHDWEKMTESVQNHIGSLNWGYRVALREKKVVYENAYGKFIGPHKIMATNNKGKEKVYSAERFLIATGERPRYLGIPGDKEYCISSDDLFSLPYCPGKTLVVGASYVALECAGFLAGIGLDVTVMVRSILLRGFDQDMANKIGEHMEEHGIKFIRQFVPTKIEQIEAGTPGRLKVTAKSTNSEETIEDEFNTVLLAVGRDSCTRTIGLETVGVKINEKTGKIPVTDEEQTNVPYIYAIGDILEGKLELTPVAIQAGRLLAQRLYGGSTVKCDYDNVPTTVFTPLEYGCCGLSEEKAVEKFGEENIEVYHSFFWPLEWTVPSRDNNKCYAKVICNLKDNERVVGFHVLGPNAGEVTQGFAAALKCGLTKQQLDSTIGIHPVCAEIFTTLSVTKRSGGDILQSGCUG train_WT_idx002001 train +l-malate N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MPVDDCWLYFPASRGRTFVQTVWVAPTCPNCCWFPGFLPPVPRPPHVPRVLLRGPRGAVLPASRPSKTLPSSSQTPCPTDPCICPPPSTPDSRQEKNTQSELPNKKGQLQKLPTMNGSKDPPGSYDFDLIIIGGGSGGLAAAKEAAKFDKKVLVLDFVTPTPLGTRWGLGGTCVNVGCIPKKLMHQAALLGQALKDSRNYGWKVEDTVKHDWEKMTESVQSHIGSLNWGYRVALREKKVVYENAYGRFIGPHRIVATNNKGKEKIYSAERFLIATGERPRYLGIPGDKEYCISSDDLFSLPYCPGKTLVVGASYVALECAGFLAGIGLDVTVMVRSILLRGFDQDMANKIGEHMEEHGIKFIRQFVPTKIEQIEAGTPGRLRVTAQSTNSEETIEGEFNTVLLAVGRDSCTRTIGLETVGVKINEKTGKIPVTDEEQTNVPYIYAIGDILEGKLELTPVAIQAGRLLAQRLYGGSNVKCDYDNVPTTVFTPLEYGCCGLSEEKAVEKFGEENIEVYHSFFWPLEWTVPSRDNNKCYAKIICNLKDDERVVGFHVLGPNAGEVTQGFAAALKCGLTKQQLDSTIGIHPVCAEIFTTLSVTKRSGGDILQSGCUG train_WT_idx002002 train +l-malate OCCSSCCO MEKPPSPPPPPRAQTSPGLGKVGVLPNRRLGAVRGGLMSSPPGRRARLASPGTSRPSSEAREELRRRLRDLIEGNRVMIFSKSYCPHSTRVKELFSSLGVVYNILELDQVDDGASVQEVLTEISNQKTVPNIFVNKVHVGGCDRTFQAHQNGLLQKLLQDDSAHDYDLIIIGGGSGGLSCAKEAANLGKKVMVLDFVVPSPQGTTWGLGGTCVNVGCIPKKLMHQAALLGHALQDAKKYGWEYNQQVKHNWEAMTEAIQSHIGSLNWGYRVTLREKGVTYVNSFGEFVDLHKIKATNKKGQETFYTASKFVIATGERPRYLGIQGDKEYCITSDDLFSLPYCPGCTLVVGASYVGLECAGFLAGLGLDVTVMVRSVLLRGFDQEMAEKVGSYLEQQGVKFQRKFTPILVQQLEKGLPGKLKVVAKSTEGPETVEGIYNTVLLAIGRDSCTRKIGLEKIGVKINEKNGKIPVNDVEQTNVPHVYAIGDILDGKPELTPVAIQAGKLLARRLFGVSLEKCDYINIPTTVFTPLEYGCCGLSEEKAIEMYKKENLEVYHTLFWPLEWTVAGRDNNTCYAKIICNKFDNERVVGFHLLGPNAGEITQGFAAAMKCGLTKQLLDDTIGIHPTCGEVFTTLEITKSSGLDITQKGCUG train_WT_idx002003 train +l-malate N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MTSYDYDYVVIGGGSGGMASSKEAARLGARVALFDFVKPSTQGTKWGLGGTCVNVGCVPKKLMHYAGLLGAGLHDARHFGWRLGEPTHDWTALRTAVQNHVKSLNFGYRNGLRSAKVNYLNQLARFADPHTVEYTEKDGSVKRLTAAHICISVGGRPIIPTDVPGAVEHAITSDDIFALKNAPGRTLVVGASYIALECAGFLNELGYDVTVAVRSIVLRGFDRQCSEKVASLMADIGVKFKYGPLPTKIEKADGQLHVTFSDGTVDTYQTVLYATGRYADTGGLALENAGVVVGKNGKIPVINEVTNVPHIYAVGDIVEGGLELTPVAIRAGELLARRLFAGATEQMDYVNVPTAVFTPFEYGCVGYTEEAAIAKYGEENIETYLFEFASLELGAAHRSKVPARRADEFDDALPLPCLSKLVCLKPEGERVVGFHYVGPNAGEVTQGFALAVILGATKKDFNKVIGIHPTDAESFTALDITRASGQPFAASGGCGGGKCG train_WT_idx002004 train +l-malate N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MNSFLFSGGNMYDLIIIGGGPAGLAAGIYAVRFGLDTLVLEKSEISGQISMSDIVENYPGFPSISGLELMEKYRTHAQEVGVKTKITEVLSVRTEGAKKIVSTDSGDLEAKTLIIATGANPKHLGVPGEKEFISKGVSYCAICDGPFFKNKTVVVVGGGNSAVTDALLLSKVAQNVYLIHRRDRLKAAKVLQDRALATPNIEFILNTLVQEIAGSREGVKKVEKVILQDLNSKESRELSTNGVFIYVGIQPNTEFVNVEKNNEGFIITNRWMETSEKGIYAAGDCRDTPIWQLVAAVRDGAIAATAANEYIESLK train_WT_idx002005 train +l-malate N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MNSFLFSGGNMYDLIIIGGGPAGLAAGIYAVRFGLDTLVLEKSEISGQISMSDIVENYPGFPSISGLELMEKYRTHAQEVGVKTKITEVLSVRTEGAKKIVSTDSGDLEAKTLIIATGANPKHLGVPGEKEFISKGVSYCAICDGPFFKNKTVVVVGGGNSAVTDALLLSKVAQNVYLIHRRDRLKAAKVLQDRALATPNIEFILNTLVQEIAGSREGVKKVEKVILQDLNSKESRELSTNGVFIYVGIQPNTEFVNVEKNNEGFIITNRWMETSEKGIYAAGDCRDTPIWQLVAAVRDGAIAATAANEYIESLK train_WT_idx002006 train +l-malate O=S([O-])[O-] MLLLHRAVVLRLQQACRLKSIPSRICIQACSTNDSFQPQRPSLTFSGDNSSTQGWRVMGTLLGLGAVLAYQDHRCRAAQESTHIYTKEEVSSHTSPETGIWVTLGSEVFDVTEFVDLHPGGPSKLMLAAGGPLEPFWALYAVHNQSHVRELLAQYKIGELNPEDKVAPTVETSDPYADDPVRHPALKVNSQRPFNAEPPPELLTENYITPNPIFFTRNHLPVPNLDPDTYRLHVVGAPGGQSLSLSLDDLHNFPRYEITVTLQCAGNRRSEMTQVKEVKGLEWRTGAISTARWAGARLCDVLAQAGHQLCETEAHVCFEGLDSDPTGTAYGASIPLARAMDPEAEVLLAYEMNGQPLPRDHGFPVRVVVPGVVGARHVKWLGRVSVQPEESYSHWQRRDYKGFSPSVDWETVDFDSAPSIQELPVQSAITEPRDGETVESGEVTIKGYAWSGGGRAVIRVDVSLDGGLTWQVAKLDGEEQRPRKAWAWRLWQLKAPVPAGQKELNIVCKAVDDGYNVQPDTVAPIWNLRGVLSNAWHRVHVYVSP train_WT_idx002007 train +l-malate CC(O)=N[C@@H](CC[S@@](C)=O)C(=O)O MAFNIITPGRVYSATSLTFVSTIKAAFVKPPLASPSRRNLLRFSSSPLSFPSLRRGFHGGRIVAMGSSAPESVNKPEEEWRAILSPEQFRILRQKGTEYPGTGEYNKVFDDGIYCCAGCGTPLYKSTTKFDSGCGWPAFFDGLPGAITRTPDPDGRRIEITCAACGGHLGHVFKGEGFPTPTDERHCVNSISLKFTPENPTL train_WT_idx002010 train +l-malate C[S@@](=O)CC[C@H](N)C(=O)O MNKTEFYADLNRDFNALMAGETSFLATLANTSALLYERLTDINWAGFYLLEDDTLVLGPFQGKIACVRIPVGRGVCGTAVARNQVQRIEDVHVFDGHIACDAASNSEIVLPLVVKNQIIGVLDIDSTVFGRFTDEDEQGLRQLVAQLEKVLATTDYKKFFASVAG train_WT_idx002011 train +l-malate N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MAQEFVNCKIQPGKVVVFIKPTCPYCRRAQEILSQLPIKQGLLEFVDITATNHTNEIQDYLQQLTGARTVPRVFIGKDCIGGCSDLVSLQQSGELLTRLKQIGALQ train_WT_idx002012 train +l-malate N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MIWRRAALAGTRLVWSRSGSAGWLDRAAGAAGAAAAAASGMESNTSSSLENLATAPVNQIQETISDNCVVIFSKTSCSYCTMAKKLFHDMNVNYKVVELDLLEYGNQFQDALYKMTGERTVPRIFVNGTFIGGATDTHRLHKEGKLLPLVHQCYLKKSKRKEFQ train_WT_idx002013 train +l-malate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](O)[C@H]1O MSAAAATMAGSLSSHTLSSREFSGGLQVSSTRVRKLQRGAFAPMRPLCAVDPGRKSQSPVAPLAAVPSSTSDAVTLVQAAETSTVDVVDFEKLASELERASPLEIMDKALEMFGNDIAIAFSGAEDVALIEYARLTGRPFRVFSLDTGRLNPETYRFFDEVEKRYNIRIEYMFPDAVEVQALVRSKGLFSFYEDGHQECCRVRKVRPLRRALRGLRAWITGQRKDQSPGTRASVPTVQVDPSFEGFEGGTGSLIKWNPVANVDGQDIWRFLRTMAVPVNSLHSQGYVSIGCEPCTRPVLPGQHEREGRWWWEDAKAKECGLHKGNIKQDESVPPSSNGNGTAPSDLFSVVSLSRPGMENLLRLESRKDSWLVVLYAPWCRFCQGMEESFNEVAGVLGGDSGVKVGKFRADGDARAFAEEIGLVSFPTILFFPKHASKPVKYPSEQRDVDSLLAFVNALR train_WT_idx002014 train +l-malate O=C1O[C@H]([C@@H](O)CO)C(=O)C1=O DFVLDNEGNPLENGGTY train_WT_idx002016 train +l-malate O=C1O[C@H]([C@@H](O)CO)C(=O)C1=O MSTVKITPVAYSLSSSTLKRQLIPNPQFHRRNRTIFTQHFKNGTQRNLTVSMSSSDPLQICVKESVTTPNKLGDCPFCQRVLLTLEEKHLPYDMKLVDLSNKPEWFTNINPDGKVPVVKFDENWVADSDIIAKSLEERYPNPPLATPDEKSSVGSKIFPAFVGFIKSKDPSDGKEQGLLNELSSFNDYLKENGPFINGEKISAADLALGPKLYHMEIALGHYKNWSVPESLPYVKSYMKNIFSRDSFVKTIASTEDVIAGWAKHTS train_WT_idx002017 train +l-malate N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MSTVKITPVAYSLSSSTLKRQLIPNPQFHRRNRTIFTQHFKNGTQRNLTVSMSSSDPLQICVKESVTTPNKLGDCPFCQRVLLTLEEKHLPYDMKLVDLSNKPEWFTNINPDGKVPVVKFDENWVADSDIIAKSLEERYPNPPLATPDEKSSVGSKIFPAFVGFIKSKDPSDGKEQGLLNELSSFNDYLKENGPFINGEKISAADLALGPKLYHMEIALGHYKNWSVPESLPYVKSYMKNIFSRDSFVKTIASTEDVIAGWAKHTS train_WT_idx002018 train +l-malate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MFINRWLFSTNHKDIGTLYLLFGAWAGMVGTALSLLIRAELGQPGTLLGDDQIYNVVVTAHAFVMIFFMVMPIMIGGFGNWLVPLMIGAPDMAFPRMNNMSFWLLPPSFLLLLASSMVEAGAGTGWTVYPPLAGNLAHAGASVDLTIFSLHLAGVSSILGAINFITTIINMKPPAMSQYQTPLFVWSVMITAVLLLLSLPVLAAGITMLLTDRNLNTTFFDPAGGGDPILYQHLFWFFGHPEVYILILPGFGMISHIVTYYSGKKEPFGYMGMVWAMMSIGFLGFIVWAHHMFTVGMDVDTRAYFTSATMIIAIPTGVKVFSWLATLHGGNIKWSPAMMWALGFIFLFTVGGLTGIVLANSSLDIVLHDTYYVVAHFHYVLSMGAVFAIMGGFVHWFPLFSGYTLNDTWAKIHFAIMFVGVNMTFFPQHFLGLSGMPRRYSDYPDAYTMWNTISSMGSFISLTAVMLMVFIIWEAFASKREVLTVDLTTTNLEWLNGCPPPYHTFEEPTYVNLK train_WT_idx002019 train +l-malate [Cl-].[K+] MLNALTEKRTRGSMLWDYLTTVDHKKIAILYLVAGGFFFLVGGIEAMFIRIQLAKPENAFLSAQAYNEVMTMHGTTMIFLAAMPLLFALMNAVVPLQIGARDVSFPFLNALGFWLFFFGGIFLNLSWFLGGAPDAGWTSYASLSLHSKGHGIDFFVLGLQISGLGTLIAGINFLATIINMRAPGMTYMRLPLFTWTTFVASALILFAFPPLTVGLALMMLDRLFGTNFFNPELGGNTVIWEHLFWIFGHPEVYILILPAFGIFSEVIPVFARKRLFGYSSMVFAIVLIGFLGFMVWVHHMFTTGLGPIANAIFAVATMAIAIPTGIKIFNWLLTIWGGNVKYTTAMLYAVSFIPSFVLGGVTGVMLAAAAADYQFHDTYFVVAHFHYVIIGGVVFGLLAGVHFWWPKMFGKILHETMGKISFVLFFIGFHLTFFIQHFVGLMGMPRRVYTFLPGQGLETGNLISTIGAFFMAAAVILLLVNVIWTSVKGEYVGADPWHDGRTLEWTVSSPPPEYNFKQLPFVRGLDPLWIEKQAGHKSMTPAEPVDDIHMPNGSILPLIISFGLFVAAFGLLYRSDYAWGLPVIFIGLGITFITMLLRSVIDDHGYHIHKEELPNDDKGVKA train_WT_idx002021 train +l-malate [Cl-].[K+] MGDVEKGKKIFVQKCAQCHTVEKGGKHKTGPNLHGLFGRKTGQAPGFTYTDANKNKGITWKEETLMEYLENPKKYIPGTKMIFAGIKKKTEREDLIAYLKKATNE train_WT_idx002022 train +l-malate [Cl-].[K+] MVKHWRLILLLALVPLLLSGCGKPFLSTLKPAGEVADKQYDLTVLSTLIMVVVVAVVSVIFFYVIVRFRRSRVGENTIPKQVEGNKFLEITWTVIPILLLIILVIPVVLYTLELADTSPMDKKGRKAEDALVVNVRANLYWWEFEYPDYGIITSQELIVPTDQRVYFNLKASDVKHSFWIPSVGGKLDTNTDNENKFFLTFDSKRSKEAGDMFFGKCAELCGPSHALMDFKVKTMSAKEFQGWTKEMKNYKSTAESDLAKQGEELFKEKNCLSCHAVEPNDKRAEAARTAPNLATFGERTKVAGVKEANKENVKAWLKDPDSIKPGNKMTGTYPKLSDSETNALYEYLKGLKAESK train_WT_idx002023 train +l-malate [Cl-].[K+] MQVQEKFTAETFPASPEKVTLEGKNKFLGFWLFLGGETVLFASLFATFLALRNSNAGDPPTTEMFDVTLVFIATMLLLTSSLTSVYAMYHMKNFSFGKMQLWLGITILLGAGFLGLEIYEFKHYTHEFGFTITSSALGSAFYTLVGTHGAHVAFGLMWISTLMIRNAKRGLNLYTAPKFYVASLYWHFIDVVWVFIFTVVYLMGMVG train_WT_idx002024 train +l-malate C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MSSLSIPRQSLYYVNKVTEGRSVSNVQVVSPCQKQGQTYVTAFTPLTSNVQVHTSLEQLSTIRNADVLIFNNALSQIITNADLLTDFLKNATNATAIGGTVIIREDLKDCSDKRQVARLTDYFDVFRTTDSDGNNTGLDLYTVDQVEHSNYVEQNFLDFIFVFRKKVFAPTTDATITFRDFLDKTQYTNTGIDAYEWMFGVNFISPGGYDENLKIIKRFGDFKPGQTMLDIGVGIGGGARQVADEFGVHVHGIDLSSNMLAIALERLHEEKDSRVKYSITDALVYQFEDNSFDYVFSRDCIQHIPDTEKLFSRIYKALKPGGKVLITMYGKGYGEQSDKFKTYVAQRAYFLKNLKEIADIANKTGFVNVQTENMTPRFKEILLEERGHLEQNEAEFMSKFTQRERDSLISGWTDKLGYIEKDNHNWNFFLAQKPFPK train_WT_idx002026 train +l-malate CN(C)CCOP(=O)(O)O MSSLSIPRQSLYYVNKVTEGRSVSNVQVVSPCQKQGQTYVTAFTPLTSNVQVHTSLEQLSTIRNADVLIFNNALSQIITNADLLTDFLKNATNATAIGGTVIIREDLKDCSDKRQVARLTDYFDVFRTTDSDGNNTGLDLYTVDQVEHSNYVEQNFLDFIFVFRKKVFAPTTDATITFRDFLDKTQYTNTGIDAYEWMFGVNFISPGGYDENLKIIKRFGDFKPGQTMLDIGVGIGGGARQVADEFGVHVHGIDLSSNMLAIALERLHEEKDSRVKYSITDALVYQFEDNSFDYVFSRDCIQHIPDTEKLFSRIYKALKPGGKVLITMYGKGYGEQSDKFKTYVAQRAYFLKNLKEIADIANKTGFVNVQTENMTPRFKEILLEERGHLEQNEAEFMSKFTQRERDSLISGWTDKLGYIEKDNHNWNFFLAQKPFPK train_WT_idx002027 train +nadp+ C[N+](C)(C)CCOP(=O)([O-])O MSSLSIPRQSLYYVNKVTEGRSVSNVQVVSPCQKQGQTYVTAFTPLTSNVQVHTSLEQLSTIRNADVLIFNNALSQIITNADLLTDFLKNATNATAIGGTVIIREDLKDCSDKRQVARLTDYFDVFRTTDSDGNNTGLDLYTVDQVEHSNYVEQNFLDFIFVFRKKVFAPTTDATITFRDFLDKTQYTNTGIDAYEWMFGVNFISPGGYDENLKIIKRFGDFKPGQTMLDIGVGIGGGARQVADEFGVHVHGIDLSSNMLAIALERLHEEKDSRVKYSITDALVYQFEDNSFDYVFSRDCIQHIPDTEKLFSRIYKALKPGGKVLITMYGKGYGEQSDKFKTYVAQRAYFLKNLKEIADIANKTGFVNVQTENMTPRFKEILLEERGHLEQNEAEFMSKFTQRERDSLISGWTDKLGYIEKDNHNWNFFLAQKPFPK train_WT_idx002028 train +mg2+ C=Cc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[n-]2)c(C)c5C=C)C(C)=C4CCC(=O)O)C(CCC(=O)[O-])=C3C.[Mg+2] MTNAALDDKTIVRDYFNSTGFDRWRRIYGDGQVNFVQKDIRVGHQQTVDSVVAWLVADGNLPGLLVCDAGCGVGSLSIPLAQAGALVYGSDISEKMVGEAQQKAQEVLAYGNQPTFMTQDLAQLGGKYDTVICLDVLIHYPTEEASAMISHLASLADRRLILSFAPKTLGLTVLKKIGGLFPGPSKTTRAYQHKEADIRKILGDNGFSIARTGMTSTRFYYSRILEAVRS train_WT_idx002029 train +mg2+ COc1ccc(CC2NCCc3cc(OC)c(O)cc32)cc1O MAVEGKQVAPKKAIIVELLKKLELGLVPDDEIKKLIRIQLGRRLQWGCKSTYEEQIAQLVNLTHSLRQMKIATEVETLDDQMYEVPIDFLKIMNGSNLKGSCCYFKNDSTTLDEAEIAMLELYCERAQIKDGHSVLDLGCGQGALTLYVAQKYKNSRVTAVTNSVSQKEFIEEESRKRNLSNVEVLLADITTHKMPDTYDRILVVELFEHMKNYELLLRKIKEWMAKDGLLFVEHICHKTFAYHYEPIDEDDWFTEYVFPAGTMIIPSASFFLYFQDDVSVVNHWTLSGKHFSRTNEEWLKRLDANVELIKPMFVTITGQCRQEAMKLINYWRGFCLSGMEMFGYNNGEEWMASHVLFKKK train_WT_idx002030 train +mg2+ C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MGSSAGEIMGRLMKGEIEDEELKKLIRHQWDRRIEWGYKPTHEKQLAFNLDFIKGLKEMVMSGEIDTMNKETYELPTAFLEAVFGKTVKQSCCYFKDENSTIDEAEEAAHELYCERAQIKDGQTVLDIGCGQGGLVLYIAEKYKNCHVTGLTNSKAQANYIEQQAEKLELTNVDVIFADVTKFDTDKTYDRILVVETIEHMKNIQLFMKKLSTWMTEDSLLFVDHISHKTFNHNFEALDEDDWYSGFIFPKGCVTILSSSTLLYFQDDVSALDHWVVNGMHMARSVEAWRKKLDETIEAAREILEPGLGSKEAVNQVITHIRTFCIGGYEQFSYNNGEEWMITQILFKKK train_WT_idx002031 train +nadp+ c1cc2c(c3c1CC1c4cc5c(cc4CCN1C3)OCO5)OCO2 MGSIDEVKKESAGETLGRLLKGEIKDEELKKLIKFQFEKRLQWGYKSSHQEQLSFNLDFIKSLKKMEMSGEIETMNKETYELPSEFLEAVFGKTVKQSMCYFKHESATIDEAEEAAHELYCERAQIKDGQTVLDIGCGQGGLVLYIARKYKKCHVTGLTNSKAQVNYLLKQAEKLGLTNVDAILADVTQYESDKTYDRLLMIEAIEHMKNLQLFMKKLSTWMTEESLLFVDHVCHKTFAHFFEAVDEDDWYSGFIFPPGCATILAANSLLYFQDDVSVVDHWVVNGMHMARSVDIWRKALDKNMEAAKEILLPGLGGSHEAVNGVVTHIRTFCMGGYEQFSMNDGDEWMVAQLLFKKK train_WT_idx002032 train +nadp+ N[C@@H](CCS)C(=O)O KCSAGVARKAAEEISLQTGIKRFVAGALGPTNKTLSVSPSVEKPDYRNITFDELVEAYKEQAKGLLDGGVDILLIETIFDTANAKAALFAVQKLFEEEYAPRPIFISGTIVDKSGRTLSGQTGEAFVISVSHADPLCIGLNCALGAAEMRPFIEIIGKCTTAY train_WT_idx002034 train +nadp+ CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C MQKKKKNRNEVVLCSAEGTGGCSRLAAMDLASNLGGKIDKAEVLSAVQKYEKYHVCYGGQEEERKANYTDMVNKYYDLVTSFYEFGWGESFHFAPRWKGESLRESIKRHEHFLPLQLGLKPGQKVLDVGCGIGGPLREISRFSSTSITGLNNNEYQITRGKELNRIAGVDKTCNFVKADFMKMPFPDNSFDAVYAIEATCHAPDAYGCYKEIFRVLKPGQYFAAYEWCMTDSFDPQNPEHQKIKAEIEIGDGLPDIRLTAKCLEALKQAGFEVIWEKDLAVDSPLPWYLPLDKSHFSLSSFRLTAVGRLFTKNMVKVLEYVGLAPKGSLRVQDFLEKAAEGLVEGGKREIFTPMYFFLARKPDLDRN train_WT_idx002035 train +l-malate C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MALQKVDISLSTEQLLQAQVHVWNHMYAFANSMSLKCAIQLGIPDILHKHGRPMTLSQLLQSIPINKEKTQCFQRLMRALVNSNFFIEENNSNNQEVCYWLTPASCLLLKEAPLTVTPLVQVVLDPTFTNPWHHMSEWFTHEKHATQFEAANGCTFWEKLANEPSKGRFFDEAMSCDSRLIAHVFTKDYKHVIEGIRTLVDVGGGNGTMAKAIVEAMPTIKCTVIDLPHVVAGLESTDNLNYIGGDMFQSIPSADAILLKSIIHDWDDVEGLKILKKCKDAVVMGGKVIIIDVVVGVNHDIDEVLEDQLHFDMAMMCYFNAKERTMSEWEKLIYDAGFKSYKLTPAFGVRSLIEAYP train_WT_idx002036 train +l-malate C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MALQNMDISLSTEQLLQAQAHVWNHMYAFANSMSLKCAIQLGIPDILHKHDHPMTLSQLLKAIPINKEKSQSFQRLMRALVNSNFFIEENSNNQEVCYWLTPASRLLLKGAPLTVAPLVQVVLDPTFTNPWHYMSEWFKHENHATQFEAANGCTFWEKLANKPSMGRFFDEAMSCDSRLVAHVLTKDYKHVIDGIRTLVDVGGGNGTMAKAIVEAVPTMKCTVLDLPHVVAGLESTDKLSYIGGDMFQSIPSADAILLKFIIHDWDDEEGLKILKRCKDAVGIGGKVIIIDVVVGVNHDVDEVLEDQLHFDMAMMSYFNAKERTMNEWEKLISAAGFTSYKLTPAFGVRSLIEAYP train_WT_idx002038 train +l-malate C=CCc1ccc(O)cc1 MALQNMDISLSTEQLLQAQAHVWNHMYAFANSMSLKCAIQLGIPDILHKHDHPMTLSQLLKAIPINKEKSQSFQRLMRALVNSNFFIEENSNNQEVCYWLTPASRLLLKGAPLTVAPLVQVVLDPTFTNPWHYMSEWFKHENHATQFEAANGCTFWEKLANKPSMGRFFDEAMSCDSRLVAHVLTKDYKHVIDGIRTLVDVGGGNGTMAKAIVEAVPTMKCTVLDLPHVVAGLESTDKLSYIGGDMFQSIPSADAILLKFIIHDWDDEEGLKILKRCKDAVGIGGKVIIIDVVVGVNHDVDEVLEDQLHFDMAMMSYFNAKERTMNEWEKLISAAGFTSYKLTPAFGVRSLIEAYP train_WT_idx002039 train +co2 N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MKIDILDKGFVELVDVMGNDLSAVRAARVSFDMGLKDEERDRHLIEYLMKHGHETPFEHIVFTFHVKAPIFVARQWFRHRIASYNELSGRYSKLSYEFYIPSPERLEGYKTTIPPERVTEKISEIVDKAYRTYLELIESGVPREVARIVLPLNLYTRFFWTVNARSLMNFLNLRADSHAQWEIQQYALAIARIFKEKCPWTFEAFLKYAYKGDILKEVQV train_WT_idx002040 train +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MLSKEGGFSEEQRARLSHFVTNLDSPIFALKNLPEVVKGALFSKYSRSTLGLRTLLLKEFLDGEGGNFLDDDQQDCELGIQKAVDFYRRVLDNFGDDSVGELGGAHLALEQVSMLAAKILEDARIGGSPLEKSSRYVYFDQKVNGEYLYYRDPILMTSAFKDVFLDTCDFLFNTYSDLIPQVRSHFEKLYPKDPEVSQSAYTVSLRAKVLDCLRGLLPAATLTNLGFFGNGRFWQNLLHRLQDNSLVEVRNIGEQSLTELMKIIPSFVSRAESHHYHHQAMVDYRRALKEQLKSFAHRYGEEREISKEAGVKLVYGDPDGLYKIAAAYMFPYSEHTYAELLDICRNIPNEDLMRILESGASFRENRRHKSPRGLECAEFAFDITADFGAYRDLQRHRILTQERQLLTTKLGYTMPSQLIDTPMEAPFRGAMEKADQAYRLIAEEFPEEAQYVVPLAYNIRWLFHINARGLQWLCELRSQPQGHESYRKIAIDMAREVIQFHPAYELFLKFVDYSETDLGRLQQESRKKS train_WT_idx002041 train +pyruvate O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1 MLSKEGGFSEEQRARLSHFVTNLDSPIFALKNLPEVVKGALFSKYSRSTLGLRTLLLKEFLDGEGGNFLDDDQQDCELGIQKAVDFYRRVLDNFGDDSVGELGGAHLALEQVSMLAAKILEDARIGGSPLEKSSRYVYFDQKVNGEYLYYRDPILMTSAFKDVFLDTCDFLFNTYSDLIPQVRSHFEKLYPKDPEVSQSAYTVSLRAKVLDCLRGLLPAATLTNLGFFGNGRFWQNLLHRLQDNSLVEVRNIGEQSLTELMKIIPSFVSRAESHHYHHQAMVDYRRALKEQLKSFAHRYGEEREISKEAGVKLVYGDPDGLYKIAAAYMFPYSEHTYAELLDICRNIPNEDLMRILESGASFRENRRHKSPRGLECAEFAFDITADFGAYRDLQRHRILTQERQLLTTKLGYTMPSQLIDTPMEAPFRGAMEKADQAYRLIAEEFPEEAQYVVPLAYNIRWLFHINARGLQWLCELRSQPQGHESYRKIAIDMAREVIQFHPAYELFLKFVDYSETDLGRLQQESRKKS train_WT_idx002042 train +pyruvate N#C[S-] MAEEQQNSDQSNGGNVIPTPEEVATFLHKTVEEGGWEKCWEEEITPWDQGRATPLIVHLVDTSSLPLGRALVPGCGGGHDVVAMASPERFVVGLDISESALAKANETYGSSPKAEYFSFVKEDVFTWRPTELFDLIFDYVFFCAIEPEMRPAWAKSMYELLKPDGELITLMYPITDHVGGPPYKVDVSTFEEVLVPIGFKAVSVEENPHAIPTRKGKEKLGRWKKIN train_WT_idx002043 train +nadph N#C[S-] MAEEQQNSSYSIGGNILPTPEEAATFQPQVVAEGGWDKCWEDGVTPWDQGRATPLILHLLDSSALPLGRTLVPGCGGGHDVVAMASPERFVVGLDISDKALNKANETYGSSPKAEYFSFVKEDVFTWRPNELFDLIFDYVFFCAIEPEMRPAWGKSMHELLKPDGELITLMYPMTDHEGGAPYKVALSSYEDVLVPVGFKAVSVEENPDSIPTRKGKEKLARWKKIN train_WT_idx002044 train +pyruvate [Cl-] MAEEQQNSSYSIGGNILPTPEEAATFQPQVVAEGGWDKCWEDGVTPWDQGRATPLILHLLDSSALPLGRTLVPGCGGGHDVVAMASPERFVVGLDISDKALNKANETYGSSPKAEYFSFVKEDVFTWRPNELFDLIFDYVFFCAIEPEMRPAWGKSMHELLKPDGELITLMYPMTDHEGGAPYKVALSSYEDVLVPVGFKAVSVEENPDSIPTRKGKEKLARWKKIN train_WT_idx002046 train +mn2+ C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MAEEQQNSDQSNGGNVIPTPEEVATFLHKTVEEGGWEKCWEEEITPWDQGRATPLIVHLVDTSSLPLGRALVPGCGGGHDVVAMASPERFVVGLDISESALAKANETYGSSPKAEYFSFVKEDVFTWRPTELFDLIFDYVFFCAIEPEMRPAWAKSMYELLKPDGELITLMYPITDHVGGPPYKVDVSTFEEVLVPIGFKAVSVEENPHAIPTRKGKEKLGRWKKIN train_WT_idx002047 train +nadp+ [SH-] MAEEQQNSSYSIGGNILPTPEEAATFQPQVVAEGGWDKCWEDGVTPWDQGRATPLILHLLDSSALPLGRTLVPGCGGGHDVVAMASPERFVVGLDISDKALNKANETYGSSPKAEYFSFVKEDVFTWRPNELFDLIFDYVFFCAIEPEMRPAWGKSMHELLKPDGELITLMYPMTDHEGGAPYKVALSSYEDVLVPVGFKAVSVEENPDSIPTRKGKEKLARWKKIN train_WT_idx002048 train +nadp+ C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MAEEQQNSSYSIGGNILPTPEEAATFQPQVVAEGGWDKCWEDGVTPWDQGRATPLILHLLDSSALPLGRTLVPGCGGGHDVVAMASPERFVVGLDISDKALNKANETYGSSPKAEYFSFVKEDVFTWRPNELFDLIFDYVFFCAIEPEMRPAWGKSMHELLKPDGELITLMYPMTDHEGGAPYKVALSSYEDVLVPVGFKAVSVEENPDSIPTRKGKEKLARWKKIN train_WT_idx002049 train +nadp+ N=C(N)NCC(=O)O MSSSAASPLFAPGEDCGPAWRAAPAAYDTSDTHLQILGKPVMERWETPYMHSLAAAAASRGGRVLEVGFGMAIAASRVQQAPIKEHWIIECNDGVFQRLQNWALKQPHKVVPLKGLWEEEAPTLPDGHFDGILYDTYPLSEETWHTHQFNFIKTHAFRLLKPGGILTYCNLTSWGELMKSKYTDITAMFEETQVPALLEAGFQRENICTEVMALVPPADCRYYAFPQMITPLVTKH train_WT_idx002050 train +d-ribulose C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MQRRRRAPPASQPAQDSGHSEEVEVQFSAGRLGSAAPAGPPVRGTAEDEERLEREHFWKVINAFRYYGTSMHERVNRTERQFRSLPDNQQKLLPQFPLHLDKIRKCVDHNQEILLTIVNDCIHMFENKEYGEDANGKIMPASTFDMDKLKSTLKQFVRDWSGTGKAERDACYKPIIKEIIKNFPKERWDPSKVNILVPGAGLGRLAWEIAMLGYACQGNEWSFFMLFSSNFVLNRCSEVDKYKLYPWIHQFSNNRRSADQIRPIFFPDVDPHSLPPGSNFSMTAGDFQEIYSECNTWDCIATCFFIDTAHNVIDYIDTIWRILKPGGIWINLGPLLYHFENLANELSIELSYEDIKNVVLQYGFQLEVEKESVLSTYTVNDLSMMKYYYECVLFVVRKPQ train_WT_idx002053 train +nadph NCCC(O)=N[C@@H](Cc1cnc[nH]1)C(=O)O MQRRRRPPPPTSRLPEGCGGGGGGSEEVEVQFSAGRWGSAAAVSAAAAAATRSTEEEEERLEREHFWKIINAFRYYGTSMHERVNRTERQFRSLPANQQKLLPQFLLHLDKIRKCIDHNQEILLTIVNDCIHMFENKEYGEDGNGKIMPASTFDMDKLKSTLKQFVRDWSETGKAERDACYQPIIKEILKNFPKERWDPSKVNILVPGAGLGRLAWEIAMLGYACQGNEWSFFMLFSSNFVLNRCSEINKYKLYPWIHQFSNNRRSADQIRPIFFPDVDPHSLPPGSNFSMTAGDFQEIYSECNTWDCIATCFFIDTAHNVIDYIDTIWKILKPGGIWINLGPLLYHFENLANELSIELSYEDIKNVVLQYGFKVEVEKESVLSTYTVNDLSMMKYYYECVLFVVRKPQ train_WT_idx002054 train +nadph NCCC(O)=N[C@@H](Cc1cnc[nH]1)C(=O)O MSAACAVSREAQPALPPPPRGDRDPPAKAMRRGLRRGREEEQDQERLPWPAESGGGDPEGEQEAWRSGERRRRQPQEPRALAAAARVEEEAEEERMEREHFRRIINAFRYYGTNMHERVNRTERQFKSLPANQQSLLPQFLPHLDKIRKCIDHNQEILQTIVNDCVHMFENKEYGEDGGGKITPASTFDMDKLKSTLKQFVRDWSEEGKPERDSCYQPIISEIVKNFPKERWDFSKVNILVPGAGLGRLAWEIAMLGYACQGNEWSLFMLFSSNFVLNRCSEVNSCKLYPWIHQFSNNKRSADQIRPIYFPDVDPHSLPSGSNFSMTAGDFQEIYSECNTWDCIATCFFIDTAHNVIDYIDTIWKILKPGGIWINVGPLLYHFENLANELSIELSYEDIKNVILQYGFHIEVEKESVLSTYTVNELSMMKYYYECVLFVVRKPEEKCFE train_WT_idx002055 train +nadph NCCC(O)=N[C@@H](Cc1cnc[nH]1)C(=O)O MDENEFDNQRENKAVARVIISFLKYEEYALKEIYNLRVKKWASISDRQKDMVPNYTKYLANLKAAIIENGKFFRSVAEYALQSISFEPGEIVQPNDLDMSKTCSLLTQVYREWSAEAISERNCLNSRLVPFLKTLSPPKADILIPGCGTGRLLVDLSRMGYNCEGNEFSYHMLLVSQYMLNAGLLQNQIIIYPFIHCFSHWKKIEDQLSPIKVPDIEAWSSNKGMGSMSICAGSFVDCYGRNQGTKISSHYTFSRRMQLSRAKAENSKDVVVTNFFIDTGSNILDYLDTIGHVLKPGGIWCNFGPLLYHFENDHGVETTYEVNPYSGFQDKINDYTPLMGLELSSDDIISIATNHLDFELIRRESGILCGYGRYAGPESCAMPGYMCHYWILKSNPTNES train_WT_idx002056 train +nadph Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1 MDLANGVISAELLHAQAHVWNHIFNFIKSMSLKCAIQLGIPDIIHNHGKPMTLPELVAKLPVHPKRSQCVYRLMRILVHSGFLAAQRVQQGKEEEGYVLTDASRLLLMDDSLSIRPLVLAMLDPILTKPWHYLSAWFQNDDPTPFHTAYERSFWDYAGHEPQLNNSFNEAMASDARLLTSVLLKEGQGVFAGLNSLVDVGGGTGKVAKAIANAFPHLNCTVLDLSHVVAGLQGSKNLNYFAGDMFEAIPPADAILLKWILHDWSNEECVKILKRCREAIPSKENGGKVIIIDMIMMKNQGDYKSTETQLFFDMTMMIFAPGRERDENEWEKLFLDAGFSHYKITPILGLRSLIEVYP train_WT_idx002058 train +nadph C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MGHQAQHGTDDTEELLAAHRQLWCHALGYVKSMALKCALDLRIPDTIDRCGGSATLGELLAASEISASNHDYLRRVMRTLTAMRIFAASHDPAKADDAAAISYQLTPASRLLVSSSSSVDDAAGASKENTTTPSILPNIAHLVRPNTISLLFSMGEWMKDESAASVSLYETVHRQGMWACVEDDAANRASFYESMDADTRLVMQAVVRRCPHVFDGIKSLVDVGGGRGTAAAAVVAAFPHIQRCTVMDLPHVVAEAPAGTAGLSFHGGDMFEHIPSADALMLKWILHDWDEDKCIKIMERCKEAIGGKEAGGKVIIIDTVLGSRADDDDDDKTCRETYVLDLHILSFVNGAEREEHEWRRIFLAAGFRDYKITHTRGIPSIIEVFP train_WT_idx002059 train +d-ribulose 5-phosphate C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MTTETTTATATAKIPAPATPYQEDIARYWNNEARPVNLRLGDVDGLYHHHYGIGPVDRAALGDPEHSEYEKKVIAELHRLESAQAEFLMDHLGQAGPDDTLVDAGCGRGGSMVMAHRRFGSRVEGVTLSAAQADFGNRRARELRIDDHVRSRVCNMLDTPFDKGAVTASWNNESTMYVDLHDLFSEHSRFLKVGGRYVTITGCWNPRYGQPSKWVSQINAHFECNIHSRREYLRAMADNRLVPHTIVDLTPDTLPYWELRATSSLVTGIEKAFIESYRDGSFQYVLIAADRV train_WT_idx002060 train +nadph OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O MSSSSHRGILKTEALTKYLLETSAYPREHEQLKGLREATVEKHKYWSLMNVPVDEGLFISMLLKIMNAKKTIELGVFTGYSLLATALALPQDGKIIAVDPDKEAYQTGVPFIKKAGVEHKINFIQSDAMSVLNDLIADGKEEGTLDFAMVDADKENYLNYHELLLKLVRVGGIIAYDNTLWFGSVARSEEEEMMDFERAGRVHLMKLNKFLASDPRVELSHLSIGDGVALCRRLY train_WT_idx002062 train +nadph Oc1cc(O)c2cc(O)c(-c3ccc(O)c(O)c3)[o+]c2c1 MSSSSHRGILKTEALTKYLLETSAYPREHEQLKGLREATVEKHKYWSLMNVPVDEGLFISMLLKIMNAKKTIELGVFTGYSLLATALALPQDGKIIAVDPDKEAYQTGVPFIKKAGVEHKINFIQSDAMSVLNDLIADGKEEGTLDFAMVDADKENYLNYHELLLKLVRVGGIIAYDNTLWFGSVARSEEEEMMDFERAGRVHLMKLNKFLASDPRVELSHLSIGDGVALCRRLY train_WT_idx002063 train +nad+ O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 MSSSSHRGILKTEALTKYLLETSAYPREHEQLKGLREATVEKHKYWSLMNVPVDEGLFISMLLKIMNAKKTIELGVFTGYSLLATALALPQDGKIIAVDPDKEAYQTGVPFIKKAGVEHKINFIQSDAMSVLNDLIADGKEEGTLDFAMVDADKENYLNYHELLLKLVRVGGIIAYDNTLWFGSVARSEEEEMMDFERAGRVHLMKLNKFLASDPRVELSHLSIGDGVALCRRLY train_WT_idx002064 train +nad+ C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MDVRQVLHMKGGAGENSYAMNSFIQRQVISITKPITEAAITALYSGDTVTTRLAIADLGCSSGPNALFAVTELIKTVEELRKKMGRENSPEYQIFLNDLPGNDFNAIFRSLPIENDVDGVCFINGVPGSFYGRLFPRNTLHFIHSSYSLMWLSQVPIGIESNKGNIYMANTCPQSVLNAYYKQFQEDHALFLRCRAQEVVPGGRMVLTILGRRSEDRASTECCLIWQLLAMALNQMVSEGLIEEEKMDKFNIPQYTPSPTEVEAEILKEGSFLIDHIEASEIYWSSCTKDGDGGGSVEEEGYNVARCMRAVAEPLLLDHFGEAIIEDVFHRYKLLIIERMSKEKTKFINVIVSLIRKSD train_WT_idx002066 train +isocitrate Nc1ccccc1C(=O)[O-] MPMRIERDLHMAIGNGETSYTKNSRIQEKAMFQMKSVLEEATRAVCTTLLPQTMVVADLGCSSGPNTLRFVTEVTRIIAHHCKLEHNRRHDHLPQLQFFLNDLPGNDFNNLFQLIEQFNKSSTTHKGDAATEALQPPCYISGLPGSYYTRIFPSESVHLFHSLFCLQWRSQAPEQLKGTQKSCLDIYITKTMSPSMVKLFQQQFQKDFSLFLRLRYEELVSGGQMVLTFIGRKHEDVFTGESNHLYGLLAQSLKSLVDEGLVEKEKLESFYLPIYSPSVGEVEAIVKQLGLFNMNHVKVFEINWDPYDDSEGDDVHNSIESGENVAKCLRAVMEPLVASQFGERILDELFKEYARRVAKHLENEKTKHAVLVLSIEKAIIHV train_WT_idx002067 train +isocitrate NCC(O)c1ccccc1 MSGADRSPNAGAAPDSAPGQAAVASAYQRFEPRAYLRNNYAPPRGDLCNPNGVGPWKLRCLAQTFATGEVSGRTLIDIGSGPTVYQLLSACSHFEDITMTDFLEVNRQELGRWLQEEPGAFNWSMYSQHACLIEGKGECWQDKERQLRARVKRVLPIDVHQPQPLGAGSPAPLPADALVSAFCLEAVSPDLASFQRALDHITTLLRPGGHLLLIGALEESWYLAGEARLTVVPVSEEEVREALVRSGYKVRDLRTYIMPAHLQTGVDDVKGVFFAWAQKVGL train_WT_idx002070 train +isocitrate N[C@@H](C[SeH])C(=O)O MSSPLITDFLHQAGRAAVIAGGLGTELQRHGADLNDPLWSAKCLLSCPHLIRQVHLDYLENGADIIITASYQATIQGFKAKGFSDEEGEALLRRSVEIAREARDLYYQRCAESSSDNGDDSRILKQRPILIAGSVGSYGAYLADGSEFSGNYGDAIKSETLKDFHRRKVQILADSGVDLLAFEAVPNKLEAQAYADLLEEENIITPAWFAFTSKDGNNVVSGDSIEECGSIAESCDKVVAVGINCTPPRFIHDLILLLKKVTAKPIVIYPNSGETYDAIRKEWGQNSGVTDEDFVSYVDKWCESGASLVGGCCRTTPDTIRGIYKILSSGQSPTFSAK train_WT_idx002071 train +isocitrate N[C@@H](C[SeH])C(=O)O MSQNNPLRALLDKQDILLLDGAMATELEARGCNLADSLWSAKVLVENPELIREVHLDYYRAGAQCAITASYQATPAGFAARGLDEAQSKALIGKSVELARKAREAYLAENPQAGTLLVAGSVGPYGAYLADGSEYRGDYHCSVEAFQAFHRPRVEALLDAGADLLACETLPNFSEIEALAELLTAYPRARAWFSFTLRDSEHLSDGTPLRDVVALLAGYPQVVALGINCIALENTTAALQHLHGLTVLPLVVYPNSGEHYDAVSKTWHHHGEHCAQLADYLPQWQAAGARLIGGCCRTTPADIAALKARS train_WT_idx002072 train +isocitrate C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O METKQTKKEAVANLIKRIEHGEVSDEEIRGMMKIQVQKRLKWGYKPTHEQQLAQLVTFAQSLKGMEMAEEVDTLDAELYEIPLPFLHIMCGKTLKFSPGYFKDESTTLDESEVYMMDLYCERAQIKDGQSILDLGCGHGSLTLHVAQKYRGCKVTGITNSVSQKEFIMDQCKKLDLSNVEIILEDVTKFETEITYDRIFAVALIEHMKNYELFLKKVSTWIAQYGLLFVEHHCHKVFAYQYEPLDEDDWYTEYIFPSGTLVMSSSSILLYFQEDVSVVNHWTLSGKHPSLGFKQWLKRLDDNIDEVKEIFESFYGSKEKAMKFITYWRVFCIAHSQMYSTNNGEEWMLSQVLFKKK train_WT_idx002073 train +isocitrate CCCCCCCc1cc(=O)c2ccccc2n1O MSTVLTYIRAVDIYEHMTESLDLEFESAYRGESVAFGEGVRPPWSIGEPQPELAALIVQGKFRGDVLDVGCGEAAISLALAERGHTTVGLDLSPAAVELARHEAAKRGLANASFEVADASSFTGYDGRFDTIVDSTLFHSMPVESREGYLQSIVRAAAPGASYFVLVFDRAAIPEGPINAVTEDELRAAVSKYWIIDEIKPARLYARFPAGFAGMPALLDIREEPNGLQSIGGWLLSAHLG train_WT_idx002076 train +isocitrate C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MSETELRKRQAQFTRELHGDDIGKKTGLSALMSKNNSAQKEAVQKYLRNWDGRTDKDAEERRLEDYNEATHSYYNVVTDFYEYGWGSSFHFSRFYKGESFAASIARHEHYLAYKAGIQRGDLVLDVGCGVGGPAREIARFTGCNVIGLNNNDYQIAKAKYYAKKYNLSDQMDFVKGDFMKMDFEENTFDKVYAIEATCHAPKLEGVYSEIYKVLKPGGTFAVYEWVMTDKYDENNPEHRKIAYEIELGDGIPKMFHVDVARKALKNCGFEVLVSEDLADNDDEIPWYYPLTGEWKYVQNLANLATFFRTSYLGRQFTTAMVTVMEKLGLAPEGSKEVTAALENAAVGLVAGGKSKLFTPMMLFVARKPENAETPSQTSQEATQ train_WT_idx002077 train +isocitrate C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MQKKKKNRNEVVLCSAEGTGGCSRLAAMDLASNLGGKIDKAEVLSAVQKYEKYHVCYGGQEEERKANYTDMVNKYYDLVTSFYEFGWGESFHFAPRWKGESLRESIKRHEHFLPLQLGLKPGQKVLDVGCGIGGPLREISRFSSTSITGLNNNEYQITRGKELNRIAGVDKTCNFVKADFMKMPFPDNSFDAVYAIEATCHAPDAYGCYKEIFRVLKPGQYFAAYEWCMTDSFDPQNPEHQKIKAEIEIGDGLPDIRLTAKCLEALKQAGFEVIWEKDLAVDSPLPWYLPLDKSHFSLSSFRLTAVGRLFTKNMVKVLEYVGLAPKGSLRVQDFLEKAAEGLVEGGKREIFTPMYFFLARKPDLDRN train_WT_idx002078 train +isocitrate C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MSCSGSGADPEAAPASAASAPGPAPPVSAPAALPSSTAAENKASPAGTAGGPGAGAAAGGTGPLAARAGEPAERRGAAPVSAGGAAPPEGAISNGVYVLPSAANGDVKPVVSSTPLVDFLMQLEDYTPTIPDAVTGYYLNRAGFEASDPRIIRLISLAAQKFISDIANDALQHCKMKGTASGSSRSKSKDRKYTLTMEDLTPALSEYGINVKKPHYFT train_WT_idx002081 train +isocitrate OCCS MPVAGSELPRRPLPPAAQERDAEPRPPHGELQYLGQIQHILRCGVRKDDRTGTGTLSVFGMQARYSLRDEFPLLTTKRVFWKGVLEELLWFIKGSTNAKELSSKGVKIWDANGSRDFLDSLGFSTREEGDLGPVYGFQWRHFGAEYRDMESDYSGQGVDQLQRVIDTIKTNPDDRRIIMCAWNPRDLPLMALPPCHALCQFYVVNSELSCQLYQRSGDMGLGVPFNIASYALLTYMIAHITGLKPGDFIHTLGDAHIYLNHIEPLKIQLQREPRPFPKLRILRKVEKIDDFKAEDFQIEGYNPHPTIKMEMAV train_WT_idx002082 train +isocitrate N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21 MPVAGSELPRRPLPPAAQERDAEPRPPHGELQYLGQIQHILRCGVRKDDRTGTGTLSVFGMQARYSLRDEFPLLTTKRVFWKGVLEELLWFIKGSTNAKELSSKGVKIWDANGSRDFLDSLGFSTREEGDLGPVYGFQWRHFGAEYRDMESDYSGQGVDQLQRVIDTIKTNPDDRRIIMCAWNPRDLPLMALPPCHALCQFYVVNSELSCQLYQRSGDMGLGVPFNIASYALLTYMIAHITGLKPGDFIHTLGDAHIYLNHIEPLKIQLQREPRPFPKLRILRKVEKIDDFKAEDFQIEGYNPHPTIKMEMAV train_WT_idx002083 train +isocitrate O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1 MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV train_WT_idx002084 train +isocitrate N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21 MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV train_WT_idx002085 train +isocitrate O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1 MPVAGSELPRRPLPPAAQERDAEPRPPHGELQYLGQIQHILRCGVRKDDRTGTGTLSVFGMQARYSLRDEFPLLTTKRVFWKGVLEELLWFIKGSTNAKELSSKGVKIWDANGSRDFLDSLGFSTREEGDLGPVYGFQWRHFGAEYRDMESDYSGQGVDQLQRVIDTIKTNPDDRRIIMCAWNPRDLPLMALPPCHALCQFYVVNSELSCQLYQRSGDMGLGVPFNIASYALLTYMIAHITGLKPGDFIHTLGDAHIYLNHIEPLKIQLQREPRPFPKLRILRKVEKIDDFKAEDFQIEGYNPHPTIKMEMAV train_WT_idx002086 train +isocitrate N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21 MKQYQDLIKDIFENGYETDDRTGTGTIALFGSKLRWDLTKGFPAVTTKKLAWKACIAELIWFLSGSTNVNDLRLIQHDSLIQGKTVWDENYENQAKDLGYHSGELGPIYGKQWRDFGGVDQIIEVIDRIKKLPNDRRQIVSAWNPAELKYMALPPCHMFYQFNVRNGYLDLQWYQRSVDVFLGLPFNIASYATLVHIVAKMCNLIPGDLIFSGGNTHIYMNHVEQCKEILRREPKELCELVISGLPYKFRYLSTKEQLKYVLKLRPKDFVLNNYVSHPPIKGKMAV train_WT_idx002087 train +isocitrate N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21 MSLFKIRMPETVAEGTRLALRAFSLVVAVDEHGGIGDGRSIPWNVPEDMKFFRDLTTKLRGKNVKPSPAKRNAVVMGRKTWDSIPPKFRPLPGRLNVVLSSTLTTQHLLDGLPDEEKRNLHADSIVAVNGGLEQALRLLASPNYTPSIETVYCIGGGSVYAEALRPPCVHLLQAIYRTTIRASESSCSVFFRVPESGTEAAAGIEWQRETISEELTSANGNETKYYFEKLIPRNREEEQYLSLVDRIIREGNVKHDRTGVGTLSIFGAQMRFSLRNNRLPLLTTKRVFWRGVCEELLWFLRGETYAKKLSDKGVHIWDDNGSRAFLDSRGLTEYEEMDLGPVYGFQWRHFGAAYTHHDANYDGQGVDQIKAIVETLKTNPDDRRMLFTAWNPSALPRMALPPCHLLAQFYVSNGELSCMLYQRSCDMGLGVPFNIASYALLTILIAKATGLRPGELVHTLGDAHVYSNHVEPCNEQLKRVPRAFPYLVFRREREFLEDYEEGDMEVIDYAPYPPISMKMAV train_WT_idx002088 train +isocitrate O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1 MKQYLELMQKVLDEGTQKNDRTGTGTLSIFGHQMRFNLQDGFPLVTTKRCHLRSIIHELLWFLQGDTNIAYLHENNVTIWDEWADENGDLGPVYGKQWRAWPTPDGRHIDQITTVLNQLKNDPDSRRIIVSAWNVGELDKMALAPCHAFFQFYVADGKLSCQLYQRSCDVFLGLPFNIASYALLVHMMAQQCDLEVGDFVWTGGDTHLYSNHMDQTHLQLSREPRPLPKLIIKRKPESIFDYRFEDFEIEGYDPHPGIKAPVAI train_WT_idx002089 train +isocitrate C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MEGGFTGGDEYQKHFLPRDYLNTYYSFQSGPSPEAEMLKFNLECLHKTFGPGGLQGDTLIDIGSGPTIYQVLAACESFKDITLSDFTDRNREELAKWLKKEPGAYDWTPALKFACELEGNSGRWQEKAEKLRATVKRVLKCDANLSNPLTPVVLPPADCVLTLLAMECACCSLDAYRAALRNLASLLKPGGHLVTTVTLQLSSYMVGEREFSCVALEKEEVEQAVLDAGFDIEQLLYSPQSYSASTAPNRGVCFLVARKKPGS train_WT_idx002090 train +isocitrate Nc1ccccc1 MEGGFTGGDEYQKHFLPRDYLNTYYSFQSGPSPEAEMLKFNLECLHKTFGPGGLQGDTLIDIGSGPTIYQVLAACESFKDITLSDFTDRNREELAKWLKKEPGAYDWTPALKFACELEGNSGRWQEKAEKLRATVKRVLKCDANLSNPLTPVVLPPADCVLTLLAMECACCSLDAYRAALRNLASLLKPGGHLVTTVTLQLSSYMVGEREFSCVALEKEEVEQAVLDAGFDIEQLLYSPQSYSASTAPNRGVCFLVARKKPGS train_WT_idx002091 train +isocitrate c1c[nH]cn1 MEGGFTGGDEYQKHFLPRDYLNTYYSFQSGPSPEAEMLKFNLECLHKTFGPGGLQGDTLIDIGSGPTIYQVLAACESFKDITLSDFTDRNREELAKWLKKEPGAYDWTPALKFACELEGNSGRWQEKAEKLRATVKRVLKCDANLSNPLTPVVLPPADCVLTLLAMECACCSLDAYRAALRNLASLLKPGGHLVTTVTLQLSSYMVGEREFSCVALEKEEVEQAVLDAGFDIEQLLYSPQSYSASTAPNRGVCFLVARKKPGS train_WT_idx002092 train +isocitrate Cn1cccn1 MEGGFTGGDEYQKHFLPRDYLNTYYSFQSGPSPEAEMLKFNLECLHKTFGPGGLQGDTLIDIGSGPTIYQVLAACESFKDITLSDFTDRNREELAKWLKKEPGAYDWTPALKFACELEGNSGRWQEKAEKLRATVKRVLKCDANLSNPLTPVVLPPADCVLTLLAMECACCSLDAYRAALRNLASLLKPGGHLVTTVTLQLSSYMVGEREFSCVALEKEEVEQAVLDAGFDIEQLLYSPQSYSASTAPNRGVCFLVARKKPGS train_WT_idx002093 train +isocitrate NCCc1c[nH]c2ccccc12 MEGGFTGGDEYQKHFLPRDYLNTYYSFQSGPSPEAEMLKFNLECLHKTFGPGGLQGDTLIDIGSGPTIYQVLAACESFKDITLSDFTDRNREELAKWLKKEPGAYDWTPALKFACELEGNSGRWQEKAEKLRATVKRVLKCDANLSNPLTPVVLPPADCVLTLLAMECACCSLDAYRAALRNLASLLKPGGHLVTTVTLQLSSYMVGEREFSCVALEKEEVEQAVLDAGFDIEQLLYSPQSYSASTAPNRGVCFLVARKKPGS train_WT_idx002094 train +isocitrate O=C([O-])c1cccnc1 MENESSESRNRARLAIMELANMISVPMSLNAAVRLGIADAIWNGGANSPLSAAEILPRLHLPSHTTIGGDPENLQRILRMLTSYGVFSEHLVGSIERKYSLTDVGKTLVTDSGGLSYAAYVLQHHQEALMRAWPLVHTAVVEPETEPYVKANGEAAYAQYGKSEEMNGLMQKAMSGVSVPFMKAILDGYDGFKSVDILVDVGGSAGDCLRMILQQFPNVREGINFDLPEVVAKAPNIPGVTHVGGDMFQSVPSADAIFMKWVLTTWTDEECKQIMKNCYNALPVGGKLIACEPVLPKETDESHRTRALLEGDIFVMTIYRTKGKHRTEEEFIELGLSAGFPTFRPFYIDYFYTILEFQK train_WT_idx002097 train +isocitrate O=C([O-])c1cccnc1 MEKEESTEQRKQARLAIMELANMISVPMALNAVVRLNVADAIWQGGANNPLSAAEILPRLLPAGGGDAENLQRLLRMLASYGVFYEHLSAGERKYSLTDVGKTLVTDEQGLSYAHYVLQHHQDALMRAWPMVHEAVVDPTKEPFERANGEPAYGYYLKHPEMNDLMVRAMSGVSVPFIRAMLEGYDGFQGVEKLVDVGGSGGDCLRMILEKHPTIKEGINFDLPEVVAKAPQIPFVTHVGGDMFKFIPQGDAIFMKWVLTTWTDEECKHIMQNCHKALPEGGKLIACEPVLPEDSDESHRTRALLEGDIFVMTIYRAKGKHRTEEQFRQLAIDAGFPRFRAFHVDHFYTVLEFQK train_WT_idx002098 train +isocitrate O=C([O-])c1cccnc1 MDCKGNNSTEDNSSVDKMEGDEWQGRLAMMELANMLSVPMALNAVAELNVADIIWQNGANTPLSASQILSQLQTQSPDSCSSAHNLQRIMRMMASYNVFKESVTEDSNGVRERLYSLTDVGKTLVKDEAGLSYGSYVLQHHQKALMGAWPLLHSAVLDPSEEPFRKANGKPAYEFYGDDEDSNELMKTAMASLSMPFMRTVLKYYQGFKGVRTLVDVGGSSGFCLHMIIQKHENIRGINFDLPHVVAGAPAYDGIEHVGGDMFEFIPSGDAIFMKWILSTWSDEKCIQILRNCYKALPDGGKVIACEPVLPKYTDYSQRTRTLLEGDIFIMTIYSSGGKERTEEEFRRLCSDAGFSKLETRDLDPFYSLLEIQK train_WT_idx002100 train +isocitrate C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MENANGEPSNNNNNDERLAIMELANMISVPMSLNAVVKLKVTDAVWENGSNAPLSPVEILAKIRGPQGGGDAENLQRILRMLTSYGVFKEHVDDGSQRRYSLTKVGKTLVTDENGLSHGSYVLQHHQDALMKAWTMVHEAVNDSSIEPFAKANGEPAYSYYGKNSEMNSLMLNAMSGVSVPFMKAILQGYDGFQGVKTLVDVGGSGGDCLKMILEKHTDIELGINFDLPEVVEKAPQIPSIKHVGGDMFDYIPKGDAIFMKWVLTTWTDDECKEIMKSCYNALPEKGKFIACEPVLPHHTDDSKRTRALLEGDIFVMTIYRAKGKHRTEEEYRQLGRAAGFNECKGFYIDHFFTILEFHKS train_WT_idx002101 train +isocitrate C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MGLPPLLSLPSNSAPRSLGRVETPPEVVDFMVSLAEAPRGGRVLEPACAHGPFLRAFREAHGTAYRFVGVEIDPKALDLPPWAEGILADFLLWEPGEAFDLILGNPPYGIVGEASKYPIHVFKAVKDLYKKAFSTWKGKYNLYGAFLEKAVRLLKPGGVLVFVVPATWLVLEDFALLREFLAREGKTSVYYLGEVFPQKKVSAVVIRFQKSGKGLSLWDTQESESGFTPILWAEYPHWEGEIIRFETEETRKLEISGMPLGDLFHIRFAARSPEFKKHPAVRKEPGPGLVPVLTGRNLKPGWVDYEKNHSGLWMPKERAKELRDFYATPHLVVAHTKGTRVVAAWDERAYPWREEFHLLPKEGVRLDPSSLVQWLNSEAMQKHVRTLYRDFVPHLTLRMLERLPVRREYGFHTSPESARNF train_WT_idx002103 train +isocitrate C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MSSSCIEEVSVPDDNWYRIANELLSRAGIAINGSAPADIRVKNPDFFKRVLQEGSLGLGESYMDGWWECDRLDMFFSKVLRAGLENQLPHHFKDTLRIAGARLFNLQSKKRAWIVGKEHYDLGNDLFSRMLDPFMQYSCAYWKDADNLESAQQAKLKMICEKLQLKPGMRVLDIGCGWGGLAHYMASNYDVSVVGVTISAEQQKMAQERCEGLDVTILLQDYRDLNDQFDRIVSVGMFEHVGPKNYDTYFAVVDRNLKPEGIFLLHTIGSKKTDLNVDPWINKYIFPNGCLPSVRQIAQSSEPHFVMEDWHNFGADYDTTLMAWYERFLAAWPEIADNYSERFKRMFTYYLNACAGAFRARDIQLWQVVFSRGVENGLRVAR train_WT_idx002104 train +isocitrate NCCc1cnc[nH]1 MASSMRSLFSDHGKYVESFRRFLNHSTEHQCMQEFMDKKLPGIIGRIGDTKSEIKILSIGGGAGEIDLQILSKVQAQYPGVCINNEVVEPSAEQIAKYKELVAKTSNLENVKFAWHKETSSEYQSRMLEKKELQKWDFIHMIQMLYYVKDIPATLKFFHSLLGTNAKMLIIVVSGSSGWDKLWKKYGSRFPQDDLCQYITSDDLTQMLDNLGLKYECYDLLSTMDISDCFIDGNENGDLLWDFLTETCNFNATAPPDLRAELGKDLQEPEFSAKKEGKVLFNNTLSFIVIEA train_WT_idx002105 train +nad+ CCCCc1cc(O)cc(O)c1 MVLISEDSRELLQAHVELWNQTYSFMKSVALAVALDLHIADAIHRRGGAATLSQILGEIGVRPCKLPGLHRIMRVLTVSGTFTIVQPSAETMSSESDGREPVYKLTTASSLLVSSESSATASLSPMLNHVLSPFRDSPLSMGLTAWFRHDEDEQAPGMCPFTLMYGTTLWEVCRRDDAINALFNNAMAADSNFLMQILLKEFSEVFLGIDSLVDVAGGVGGATMAIAAAFPCLKCTVLDLPHVVAKAPSSSIGNVQFVGGDMFESIPPANVVLLKWILHDWSNDECIKILKNCKQAIPSRDAGGKIIIIDVVVGSDSSDTKLLETQVIYDLHLMKIGGVERDEQEWKKIFLEAGFKDYKIMPILGLRSIIELYP train_WT_idx002107 train +nad+ N[C@@H](CO)C(=O)O MTMPVNGAHKDADLWSSHDKMLAQPLKDSDVEVYNIIKKESNRQRVGLELIASENFASRAVLEALGSCLNNKYSEGYPGQRYYGGTEFIDELETLCQKRALQAYKLDPQCWGVNVQPYSGSPANFAVYTALVEPHGRIMGLDLPDGGHLTHGFMTDKKKISATSIFFESMPYKVNPDTGYINYDQLEENARLFHPKLIIAGTSCYSRNLEYARLRKIADENGAYLMADMAHISGLVAAGVVPSPFEHCHVVTTTTHKTLRGCRAGMIFYRKGVKSVDPKTGKEILYNLESLINSAVFPGLQGGPHNHAIAGVAVALKQAMTLEFKVYQHQVVANCRALSEALTELGYKIVTGGSDNHLILVDLRSKGTDGGRAEKVLEACSIACNKNTCPGDRSALRPSGLRLGTPALTSRGLLEKDFQKVAHFIHRGIELTLQIQSDTGVRATLKEFKERLAGDKYQAAVQALREEVESFASLFPLPGLPDF train_WT_idx002109 train +nad+ N=c1nc([O-])c2c([nH]1)NC[C@H](CNc1ccc(C(=O)N[C@@H](CCC([O-])=N[C@@H](CCC(=O)[O-])C(=O)O)C(=O)O)cc1)N2 MQACCGGNSMASLQQPGRVQGSVFPPIMPPVTKFSQQLKFNISKPFRSSFLKRNLVSEMRASSVSLPNVEISSKEIPFEDYGLGEVDPEVRTIITKEKDRQFRSLELIASENFTSRAVMEAVGSCLTNKYSEGLPGKRYYGGNEYIDQLETLCQNRALAAFRLDSTKWGVNVQPLSGSPANFAVYTAILSPHDRIMGLDLPHGGHLSHGFMTAKRRVSGTSIYFESMPYRLDESTGIVDYDMLEKTATLFRPKLIIAGASAYSRDFDYPRMRKIADSVGAFLMMDMAHISGLVAASVVADPFEYCDIVTTTTHKSLRGPRGGMIFFRKDPINGVDLESAVNNAVFPGLQGGPHNHTIGGLAVCLKHAQSPEFKAYQKRVVSNCRALANRLVELGFKLVSGGSDNHLVLVDLRPMGMDGARVEKILDMASITLNKNSVPGDKSALVPGGIRIGSPAMTTRGLSEKDFVVVADFIKEGVEITMEAKKAAPGSKLQDFNKFVTSPEFPLKERVKSLKERVETFTSRFPIPGV train_WT_idx002111 train +nad+ N=c1nc([O-])c2c([nH]1)NC[C@H](CNc1ccc(C(=O)N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC(=O)[O-])C(=O)O)C(=O)O)C(=O)O)cc1)N2 MQACCGGNSMASLQQPGRVQGSVFPPIMPPVTKFSQQLKFNISKPFRSSFLKRNLVSEMRASSVSLPNVEISSKEIPFEDYGLGEVDPEVRTIITKEKDRQFRSLELIASENFTSRAVMEAVGSCLTNKYSEGLPGKRYYGGNEYIDQLETLCQNRALAAFRLDSTKWGVNVQPLSGSPANFAVYTAILSPHDRIMGLDLPHGGHLSHGFMTAKRRVSGTSIYFESMPYRLDESTGIVDYDMLEKTATLFRPKLIIAGASAYSRDFDYPRMRKIADSVGAFLMMDMAHISGLVAASVVADPFEYCDIVTTTTHKSLRGPRGGMIFFRKDPINGVDLESAVNNAVFPGLQGGPHNHTIGGLAVCLKHAQSPEFKAYQKRVVSNCRALANRLVELGFKLVSGGSDNHLVLVDLRPMGMDGARVEKILDMASITLNKNSVPGDKSALVPGGIRIGSPAMTTRGLSEKDFVVVADFIKEGVEITMEAKKAAPGSKLQDFNKFVTSPEFPLKERVKSLKERVETFTSRFPIPGV train_WT_idx002112 train +nad+ N[C@@H](CO)C(=O)O MQACCGGNSMASLQQPGRVQGSVFPPIMPPVTKFSQQLKFNISKPFRSSFLKRNLVSEMRASSVSLPNVEISSKEIPFEDYGLGEVDPEVRTIITKEKDRQFRSLELIASENFTSRAVMEAVGSCLTNKYSEGLPGKRYYGGNEYIDQLETLCQNRALAAFRLDSTKWGVNVQPLSGSPANFAVYTAILSPHDRIMGLDLPHGGHLSHGFMTAKRRVSGTSIYFESMPYRLDESTGIVDYDMLEKTATLFRPKLIIAGASAYSRDFDYPRMRKIADSVGAFLMMDMAHISGLVAASVVADPFEYCDIVTTTTHKSLRGPRGGMIFFRKDPINGVDLESAVNNAVFPGLQGGPHNHTIGGLAVCLKHAQSPEFKAYQKRVVSNCRALANRLVELGFKLVSGGSDNHLVLVDLRPMGMDGARVEKILDMASITLNKNSVPGDKSALVPGGIRIGSPAMTTRGLSEKDFVVVADFIKEGVEITMEAKKAAPGSKLQDFNKFVTSPEFPLKERVKSLKERVETFTSRFPIPGV train_WT_idx002114 train +nad+ N[C@@H](CO)C(=O)O MLKREMNIADYDAELWQAMEQEKVRQEEHIELIASENYTSPRVMQAQGSQLTNKYAEGYPGKRYYGGCEYVDIVEQLAIDRAKELFGADYANVQPHSGSQANFAVYTALLEPGDTVLGMNLAHGGHLTHGSPVNFSGKLYNIVPYGIDATGHIDYADLEKQAKEHKPKMIIGGFSAYSGVVDWAKMREIADSIGAYLFVDMAHVAGLVAAGVYPNPVPHAHVVTTTTHKTLAGPRGGLILAKGGSEELYKKLNSAVFPGGQGGPLMHVIAGKAVALKEAMEPEFKTYQQQVAKNAKAMVEVFLERGYKVVSGGTDNHLFLVDLVDKNLTGKEADAALGRANITVNKNSVPNDPKSPFVTSGIRVGTPAITRRGFKEAEAKELAGWMCDVLDSINDEAVIERIKGKVLDICARYPVYA train_WT_idx002115 train +nad+ N[C@H](CO)C(=O)O MFNNEPLEQIDKELHDILADEEKRQRETINLIASENLTNGAVRECLGNRVSNKYSEGYPKKRYYGGNDFIDKIEELCQKRALEAFNVSDEEWGVNVQPLSGSAANVQALYALVGVKGKIMGMHLCSGGHLTHGFFDEKKKVSITSDMFESKLYKCNSQGYVDLDAVREMALSFKPKVIICGYTSYPRDIDYQQFRQICDEVNAYLFADISHISSFVACNILNNPFLHADVVTTTTHKILRGPRSALIFFNKKRNPGIEQKINSAVFPSFQGGPHNNKIAAVACQLKEVHSPAFKEYTQQVLLNSKALAKALISKQIDLVTNGTDNHLIVVDLRKFSITGSKLQETCNAINVSLNKNTIPSDVDCVSPSGVRIGTPAMTTRGAKEKDMEFIADVLARAIKITVDLQEQYGKKLVDFKKGLPGNAQLQQLKQEVVTWAGALPFP train_WT_idx002116 train +nad+ N[C@@H](CO)C(=O)O MATAVNGAPRDAALWSSHEQMLAQPLKDSDAEVYDIIKKESNRQRVGLELIASENFASRAVLEALGSCLNNKYSEGYPGQRYYGGTEHIDELETLCQKRALQAYGLDPQCWGVNVQPYSGSPANFAVYTALVEPHGRIMGLDLPDGGHLTHGFMTDKKKISATSIFFESMAYKVNPDTGYIDYDRLEENARLFHPKLIIAGTSCYSRNLDYGRLRKIADENGAYLMADMAHISGLVVAGVVPSPFEHCHVVTTTTHKTLRGCRAGMIFYRRGVRSVDPKTGKEILYNLESLINSAVFPGLQGGPHNHAIAGVAVALKQAMTPEFKEYQRQVVANCRALSAALVELGYKIVTGGSDNHLILVDLRSKGTDGGRAEKVLEACSIACNKNTCPGDKSALRPSGLRLGTPALTSRGLLEKDFQKVAHFIHRGIELTVQIQDDTGPRATLKEFKEKLAGDEKHQRAVRALRQEVESFAALFPLPGLPGF train_WT_idx002117 train +nad+ C[C@H](O)[C@H](N)C(=O)O MATAVNGAPRDAALWSSHEQMLAQPLKDSDAEVYDIIKKESNRQRVGLELIASENFASRAVLEALGSCLNNKYSEGYPGQRYYGGTEHIDELETLCQKRALQAYGLDPQCWGVNVQPYSGSPANFAVYTALVEPHGRIMGLDLPDGGHLTHGFMTDKKKISATSIFFESMAYKVNPDTGYIDYDRLEENARLFHPKLIIAGTSCYSRNLDYGRLRKIADENGAYLMADMAHISGLVVAGVVPSPFEHCHVVTTTTHKTLRGCRAGMIFYRRGVRSVDPKTGKEILYNLESLINSAVFPGLQGGPHNHAIAGVAVALKQAMTPEFKEYQRQVVANCRALSAALVELGYKIVTGGSDNHLILVDLRSKGTDGGRAEKVLEACSIACNKNTCPGDKSALRPSGLRLGTPALTSRGLLEKDFQKVAHFIHRGIELTVQIQDDTGPRATLKEFKEKLAGDEKHQRAVRALRQEVESFAALFPLPGLPGF train_WT_idx002118 train +mn2+ N[C@@H](CO)C(=O)O MFNNDPLQKYDKELFDLLEKEKNRQIETINLIASENLTNTAVRECLGDRISNKYSEGYPHKRYYGGNDYVDKIEELCYKRALEAFNVSEEEWGVNVQPLSGSAANVQALYALVGVKGKIMGMHLCSGGHLTHGFFDEKKKVSITSDLFESKLYKCNSEGYVDMESVRNLALSFQPKVIICGYTSYPRDIDYKGFREICDEVNAYLFADISHISSFVACNLLNNPFTYADVVTTTTHKILRGPRSALIFFNKKRNPGIDQKINSSVFPSFQGGPHNNKIAAVACQLKEVNTPFFKEYTKQVLLNSKALAECLLKRNLDLVTNGTDNHLIVVDLRKYNITGSKLQETCNAINIALNKNTIPSDVDCVSPSGIRIGTPALTTRGCKEKDMEFIADMLLKAILLTDELQQKYGKKLVDFKKGLVNNPKIDELKKEVVQWAKNLPFA train_WT_idx002119 train +mn2+ N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2 MFNNDPLQKYDKELFDLLEKEKNRQIETINLIASENLTNTAVRECLGDRISNKYSEGYPHKRYYGGNDYVDKIEELCYKRALEAFNVSEEEWGVNVQPLSGSAANVQALYALVGVKGKIMGMHLCSGGHLTHGFFDEKKKVSITSDLFESKLYKCNSEGYVDMESVRNLALSFQPKVIICGYTSYPRDIDYKGFREICDEVNAYLFADISHISSFVACNLLNNPFTYADVVTTTTHKILRGPRSALIFFNKKRNPGIDQKINSSVFPSFQGGPHNNKIAAVACQLKEVNTPFFKEYTKQVLLNSKALAECLLKRNLDLVTNGTDNHLIVVDLRKYNITGSKLQETCNAINIALNKNTIPSDVDCVSPSGIRIGTPALTTRGCKEKDMEFIADMLLKAILLTDELQQKYGKKLVDFKKGLVNNPKIDELKKEVVQWAKNLPFA train_WT_idx002120 train +mn2+ N[C@H](CO)C(=O)O MFNNDPLQKYDKELFDLLEKEKNRQIETINLIASENLTNTAVRECLGDRISNKYSEGYPHKRYYGGNDYVDKIEELCYKRALEAFNVSEEEWGVNVQPLSGSAANVQALYALVGVKGKIMGMHLCSGGHLTHGFFDEKKKVSITSDLFESKLYKCNSEGYVDMESVRNLALSFQPKVIICGYTSYPRDIDYKGFREICDEVNAYLFADISHISSFVACNLLNNPFTYADVVTTTTHKILRGPRSALIFFNKKRNPGIDQKINSSVFPSFQGGPHNNKIAAVACQLKEVNTPFFKEYTKQVLLNSKALAECLLKRNLDLVTNGTDNHLIVVDLRKYNITGSKLQETCNAINIALNKNTIPSDVDCVSPSGIRIGTPALTTRGCKEKDMEFIADMLLKAILLTDELQQKYGKKLVDFKKGLVNNPKIDELKKEVVQWAKNLPFA train_WT_idx002121 train +mn2+ N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2 MLKREMNIADYDAELWQAMEQEKVRQEEHIELIASENYTSPRVMQAQGSQLTNKYAEGYPGKRYYGGCEYVDIVEQLAIDRAKELFGADYANVQPHSGSQANFAVYTALLEPGDTVLGMNLAHGGHLTHGSPVNFSGKLYNIVPYGIDATGHIDYADLEKQAKEHKPKMIIGGFSAYSGVVDWAKMREIADSIGAYLFVDMAHVAGLVAAGVYPNPVPHAHVVTTTTHKTLAGPRGGLILAKGGSEELYKKLNSAVFPGGQGGPLMHVIAGKAVALKEAMEPEFKTYQQQVAKNAKAMVEVFLERGYKVVSGGTDNHLFLVDLVDKNLTGKEADAALGRANITVNKNSVPNDPKSPFVTSGIRVGTPAITRRGFKEAEAKELAGWMCDVLDSINDEAVIERIKGKVLDICARYPVYA train_WT_idx002122 train +mn2+ N[C@@H](CO)C(=O)O MALALRRLSSSVKKPISLLSSNGGSLRFMSSLSTAAMAESEKSRSSWIKQLNASLDEIDPEVADIIELEKARQWKGFELIPSENFTSLSVMQAVGSVMTNKYSEGYPGARYYGGNEYIDMAETLCQKRALEAFQLDPSKWGVNVQSLSGSPANFQVYTALLKPHERIMALDLPHGGHLSHGYQTDTKKISAVSIFFETMPYRLDENTGYIDYDQLEKSAVLFRPKLIVAGASAYARLYDYARIRKVCNKQKAVMLADMAHISGLVAAGVIPSPFEYADVVTTTTHKSLRGPRGAMIFFRKGLKEINKQGKEVMYDYEDRINQAVFPGLQGGPHNHTITGLAVALKQARTPEYKAYQDQVLRNCSKFAETLLAKGYDLVSGGTDNHLVLVNLKNKGIDGSRVEKVLELVHIAANKNTVPGDVSAMVPGGIRMGTPALTSRGFIEEDFAKVAEYFDLAVKIALKIKAESQGTKLKDFVATMQSNEKLQSEMSKLREMVEEYAKQFPTIGFEKETMRYKE train_WT_idx002123 train +mn2+ N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2 MALALRRLSSSVKKPISLLSSNGGSLRFMSSLSTAAMAESEKSRSSWIKQLNASLDEIDPEVADIIELEKARQWKGFELIPSENFTSLSVMQAVGSVMTNKYSEGYPGARYYGGNEYIDMAETLCQKRALEAFQLDPSKWGVNVQSLSGSPANFQVYTALLKPHERIMALDLPHGGHLSHGYQTDTKKISAVSIFFETMPYRLDENTGYIDYDQLEKSAVLFRPKLIVAGASAYARLYDYARIRKVCNKQKAVMLADMAHISGLVAAGVIPSPFEYADVVTTTTHKSLRGPRGAMIFFRKGLKEINKQGKEVMYDYEDRINQAVFPGLQGGPHNHTITGLAVALKQARTPEYKAYQDQVLRNCSKFAETLLAKGYDLVSGGTDNHLVLVNLKNKGIDGSRVEKVLELVHIAANKNTVPGDVSAMVPGGIRMGTPALTSRGFIEEDFAKVAEYFDLAVKIALKIKAESQGTKLKDFVATMQSNEKLQSEMSKLREMVEEYAKQFPTIGFEKETMRYKE train_WT_idx002124 train +mn2+ N[C@@H](CO)C(=O)O MEPVSSWGNTSLVSVDPEIHDLIEKEKRRQCRGIELIASENFTSFAVIEALGSALTNKYSEGIPGNRYYGGNEFIDEIENLCRSRALEAFHCDPAAWGVNVQPYSGSPANFAAYTALLQPHDRIMGLDLPSGGHLTHGYYTSGGKKISATSIYFESLPYKVNFTTGYIDYDKLEEKALDFRPKLLICGGSAYPRDWDYARFRAIADKVGALLLCDMAHISGLVAAQEAANPFEYCDVVTTTTHKSLRGPRAGMIFYRKGPKPPKKGQPEGAVYDFEDKINFAVFPALQGGPHNHQIGALAVALKQANTPGFKVYAKQVKANAVALGNYLMSKGYQIVTNGTENHLVLWDLRPLGLTGNKVEKLCDLCSITLNKNAVFGDSSALAPGGVRIGAPAMTSRGLVEKDFEQIGEFLSRAVTLTLDIQKTYGKLLKDFNKGLVNNKDLDQLKADVEKFSASYEMPGFLMSEMKYKD train_WT_idx002126 train +mn2+ N=c1nc(O)c2cc(CN(C=O)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)ccc2[nH]1 MNIVVLISGNGSNLQAIIDACKTNKIKGTVRAVFSNKADAFGLERARQAGIATHTLIASAFDSREAYDRELIHEIDMYAPDVVVLAGFMRILSPAFVSHYAGRLLNIHPSLLPKYPGLHTHRQALENGDEEHGTSVHFVTDELDGGPVILQAKVPVFAGDSEDDITARVQTQEHAIYPLVISWFADGRLKMHENAAWLDGQRLPPQGYAADE train_WT_idx002128 train +mn2+ NCCC[C@H](N)C(=O)O MENLLSVKDLSKQQILDLLALAKAVKANPAEYSQALAGKSIVTIYEKPSLRTRVTFDIGIHKLGGHAVYLDAQNGAIGERETVKDFAANISRWADAIVARVVSHKTLEGLVEHGSVPVVNSLCDLYHPCQALADFLTISEHYEDVSKVKLAYVGEGNNVTHSLMLTGAILGAEVTAVCPRGSSPDAQIVKQAMALAEISGGKINVTDNLDDIVDYDVIYGDTWVSMGDDTPLAQVKEKYMPYQINKALLMRTGIKHVLHCQPAHRELEITSEVMDGEHSLIFDQAENRMHAQNAVLLTLLK train_WT_idx002129 train +mn2+ N=C(O)OP(=O)(O)O MNSVFQGRSLLAEKDFSRAELEYLVDFSIHLKELKKKGIPHHYLEGKNIALLFEKTSTRTRSAFTTAAIDLGAHPEYLGANDIQLGKKESVEDTAIVLGSMFDGIEFRGFSQEVVEDLAKYSGVPVWNGLTDQWHPTQMIADFMTVKENFGRLEGITLVYVGDGRNNMANSLLVTGAILGVNVRICAPKELFPSDEVVNYAKEFAKESGAELMITDDVAKGVKGANVLYTDVWVSMGEEDKFEERVNLLKPYQINMAMLEKTENMDGDLIVLHCLPAFHDTKTQYGEMVAEKFGITEMEITDEVFRSKYGRQFEEAENRMHSIKAIMAATLGNLFIPRV train_WT_idx002131 train +mn2+ N=C(O)OP(=O)(O)O MKRDYVTTETYTKEEMHYLVDLSLKIKEAIKNGYYPQLLKNKSLGMIFQQSSTRTRVSFETAMEQLGGHGEYLAPGQIQLGGHETIEDTSRVLSRLVDILMARVERHHSIVDLANCATIPVINGMSDYNHPTQELGDLCTMVEHLPEGKKLEDCKVVFVGDATQVCFSLGLITTKMGMNFVHFGPEGFQLNEEHQAKLAKNCEVSGGSFLVTDDASSVEGADFLYTDVWYGLYEAELSEEERMKVFYPKYQVNQEMMDRAGANCKFMHCLPATRGEEVTDEVIDGKNSICFDEAENRLTSIRGLLVYLMNDYEAKNPYDLIKQAEAKKELEVFLDTQSI train_WT_idx002132 train +mn2+ O=P([O-])([O-])[O-] MNSVFQGRSLLAEKDFSRAELEYLVDFSIHLKELKKKGIPHHYLEGKNIALLFEKTSTRTRSAFTTAAIDLGAHPEYLGANDIQLGKKESVEDTAIVLGSMFDGIEFRGFSQEVVEDLAKYSGVPVWNGLTDQWHPTQMIADFMTVKENFGRLEGITLVYVGDGRNNMANSLLVTGAILGVNVRICAPKELFPSDEVVNYAKEFAKESGAELMITDDVAKGVKGANVLYTDVWVSMGEEDKFEERVNLLKPYQINMAMLEKTENMDGDLIVLHCLPAFHDTKTQYGEMVAEKFGITEMEITDEVFRSKYGRQFEEAENRMHSIKAIMAATLGNLFIPRV train_WT_idx002134 train +mn2+ O=P([O-])([O-])[O-] MKRDYVTTETYTKEEMHYLVDLSLKIKEAIKNGYYPQLLKNKSLGMIFQQSSTRTRVSFETAMEQLGGHGEYLAPGQIQLGGHETIEDTSRVLSRLVDILMARVERHHSIVDLANCATIPVINGMSDYNHPTQELGDLCTMVEHLPEGKKLEDCKVVFVGDATQVCFSLGLITTKMGMNFVHFGPEGFQLNEEHQAKLAKNCEVSGGSFLVTDDASSVEGADFLYTDVWYGLYEAELSEEERMKVFYPKYQVNQEMMDRAGANCKFMHCLPATRGEEVTDEVIDGKNSICFDEAENRLTSIRGLLVYLMNDYEAKNPYDLIKQAEAKKELEVFLDTQSI train_WT_idx002135 train +mn2+ N=C(O)NCCC[C@H](N)C(=O)O MNSVFQGRSLLAEKDFSRAELEYLVDFSIHLKELKKKGIPHHYLEGKNIALLFEKTSTRTRSAFTTAAIDLGAHPEYLGANDIQLGKKESVEDTAIVLGSMFDGIEFRGFSQEVVEDLAKYSGVPVWNGLTDQWHPTQMIADFMTVKENFGRLEGITLVYVGDGRNNMANSLLVTGAILGVNVRICAPKELFPSDEVVNYAKEFAKESGAELMITDDVAKGVKGANVLYTDVWVSMGEEDKFEERVNLLKPYQINMAMLEKTENMDGDLIVLHCLPAFHDTKTQYGEMVAEKFGITEMEITDEVFRSKYGRQFEEAENRMHSIKAIMAATLGNLFIPRV train_WT_idx002136 train +mn2+ N=C(O)NCCC[C@H](N)C(=O)O MKRDYVTTETYTKEEMHYLVDLSLKIKEAIKNGYYPQLLKNKSLGMIFQQSSTRTRVSFETAMEQLGGHGEYLAPGQIQLGGHETIEDTSRVLSRLVDILMARVERHHSIVDLANCATIPVINGMSDYNHPTQELGDLCTMVEHLPEGKKLEDCKVVFVGDATQVCFSLGLITTKMGMNFVHFGPEGFQLNEEHQAKLAKNCEVSGGSFLVTDDASSVEGADFLYTDVWYGLYEAELSEEERMKVFYPKYQVNQEMMDRAGANCKFMHCLPATRGEEVTDEVIDGKNSICFDEAENRLTSIRGLLVYLMNDYEAKNPYDLIKQAEAKKELEVFLDTQSI train_WT_idx002137 train +mn2+ NCCC[C@H](N)C(=O)O MLFHLRTLLNNAALRNGHNFVVRNFRCGQPLQDKVQLKGRDLLTLKNFTGEEIKYMLWLSADLKFRIKQKGEYLPLLQGKSLGMIFEKRSTRTRLSTETGFALLGGHPCFLTTDDIHLGVNESLTDTARVLSSMTDAVLARVYKQSDLDLLAKEASIPIVNGLSDLYHPIQILADYLTLQEHYGSLKGLTLSWIGDGNNILHSIMMSAAKFGMHLQVATPKGYEPDPSITKMAEQYAKENGTKLSLTNDPLEAACGGNVLITDTWISMGQEEEKKKRLQAFQGYQVTMKTAKVAAPDWTFLHCLPRKPEEVDDEVFYSPRSLVSPEAENRKWTIMAVMVSLLTDYSPQLQKPKF train_WT_idx002138 train +nadp+ O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MTQFTDIDKLAVSTIRILAVDTVSKANSGHPGAPLGMAPAAHVLWSQMRMNPTNPDWINRDRFVLSNGHAVALLYSMLHLTGYDLSIEDLKQFRQLGSRTPGHPEFELPGVEVTTGPLGQGISNAVGMAMAQANLAATYNKPGFTLSDNYTYVFLGDGCLQEGISSEASSLAGHLKLGNLIAIYDDNKITIDGATSISFDEDVAKRYEAYGWEVLYVENGNEDLAGIAKAIAQAKLSKDKPTLIKMTTTIGYGSLHAGSHSVHGAPLKADDVKQLKSKFGFNPDKSFVVPQEVYDHYQKTILKPGVEANNKWNKLFSEYQKKFPELGAELARRLSGQLPANWESKLPTYTAKDSAVATRKLSETVLEDVYNQLPELIGGSADLTPSNLTRWKEALDFQPPSSGSGNYSGRYIRYGIREHAMGAIMNGISAFGANYKPYGGTFLNFVSYAAGAVRLSALSGHPVIWVATHDSIGVGEDGPTHQPIETLAHFRSLPNIQVWRPADGNEVSAAYKNSLESKHTPSIIALSRQNLPQLEGSSIESASKGGYVLQDVANPDIILVATGSEVSLSVEAAKTLAAKNIKARVVSLPDFFTFDKQPLEYRLSVLPDNVPIMSVEVLATTCWGKYAHQSFGIDRFGASGKAPEVFKFFGFTPEGVAERAQKTIAFYKGDKLISPLKKAF train_WT_idx002141 train +isocitrate Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(=N)[nH]1 MNPYNLSYDELEKKAKAIRRKIVVLNANSPAGGHTGADLSQVEILTSLYFRVLNNDPKDLINPERDIYIQSKGHGAGGYYCCLAEAGYIPEDWLPTYQHSDSKLPGHPVKHKTPGVELNTGALGHGLPVAVGLAIAAKKSGSKRKIYVLTGDGELGEGSNWEAALTAAQYKLDNLIIINDKNKLQLAGFTKDILCTDPLDKKWEAFGMEVHECQGNDIRSVVDTLESIQPNGKPHVVIANTTKGAGISFIEGRPEWHHKVPKGDEVELALEELKDE train_WT_idx002142 train +isocitrate Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(=N)[nH]1 MSNAEHLANIMVERFISAVKNGVDLVPVVADSTSTAKIAPFIKEFPDRLVNVGIAEQSLVGCAAGLALGGKVAVTCNAAPFLISRANEQVKVDVCYNNTNVKLFGLNSGASYGPLASTHHSIDDIGVMRGFGNIQIFAPSSPNECRQIIDYAINYVGPVYIRLDGKELPEIHNDDYEFVPGQIDVLRKGGKIALVAMGSTVYEIVDAAVKLAEKGIEVTVVNVPSIRPCDTEALFNAIKDCKYVISVEEHNINGGVGSLVAEVIAEHGAPITLKRRGIADGGYALAGDRKSMRKHHGIDADSIVDLALSLN train_WT_idx002143 train +isocitrate O=C[C@H](O)[C@H](O)COP(=O)(O)O MNPYNLSYDELEKKAKAIRRKIVVLNANSPAGGHTGADLSQVEILTSLYFRVLNNDPKDLINPERDIYIQSKGHGAGGYYCCLAEAGYIPEDWLPTYQHSDSKLPGHPVKHKTPGVELNTGALGHGLPVAVGLAIAAKKSGSKRKIYVLTGDGELGEGSNWEAALTAAQYKLDNLIIINDKNKLQLAGFTKDILCTDPLDKKWEAFGMEVHECQGNDIRSVVDTLESIQPNGKPHVVIANTTKGAGISFIEGRPEWHHKVPKGDEVELALEELKDE train_WT_idx002144 train +isocitrate O=C[C@H](O)[C@H](O)COP(=O)(O)O MSNAEHLANIMVERFISAVKNGVDLVPVVADSTSTAKIAPFIKEFPDRLVNVGIAEQSLVGCAAGLALGGKVAVTCNAAPFLISRANEQVKVDVCYNNTNVKLFGLNSGASYGPLASTHHSIDDIGVMRGFGNIQIFAPSSPNECRQIIDYAINYVGPVYIRLDGKELPEIHNDDYEFVPGQIDVLRKGGKIALVAMGSTVYEIVDAAVKLAEKGIEVTVVNVPSIRPCDTEALFNAIKDCKYVISVEEHNINGGVGSLVAEVIAEHGAPITLKRRGIADGGYALAGDRKSMRKHHGIDADSIVDLALSLN train_WT_idx002145 train +isocitrate O=C[C@H](O)COP(=O)(O)O MSFDIAKYPTLALVDSTQELRLLPKESLPKLCDELRRYLLDSVSRSSGHFASGLGTVELTVALHYVYNTPFDQLIWDVGHQAYPHKILTGRRDKIGTIRQKGGLHPFPWRGESEYDVLSVGHSSTSISAGIGIAVAAEKEGKNRRTVCVIGDGAITAGMAFEAMNHAGDIRPDMLVILNDNEMSISENVGALNNHLAQLLSGKLYSSLREGGKKVFSGVPPIKELLKRTEEHIKGMVVPGTLFEELGFNYIGPVDGHDVLGLITTLKNMRDLKGPQFLHIMTKKGRGYEPAEKDPITFHAVPKFDPSSGCLPKSSGGLPSYSKIFGDWLCETAAKDNKLMAITPAMREGSGMVEFSRKFPDRYFDVAIAEQHAVTFAAGLAIGGYKPIVAIYSTFLQRAYDQVLHDVAIQKLPVLFAIDRAGIVGADGQTHQGAFDLSYLRCIPEMVIMTPSDENECRQMLYTGYHYNDGPSAVRYPRGNAVGVELTPLEKLPIGKGIVKRRGEKLAILNFGTLMPEAAKVAESLNATLVDMRFVKPLDEALILEMAASHEALVTVEENAIMGGAGSGVNEVLMAHRKPVPVLNIGLPDFFIPQGTQEEMRAELGLDAAGMEAKIKAWLA train_WT_idx002146 train +isocitrate Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(=N)[nH]1 MSFDIAKYPTLALVDSTQELRLLPKESLPKLCDELRRYLLDSVSRSSGHFASGLGTVELTVALHYVYNTPFDQLIWDVGHQAYPHKILTGRRDKIGTIRQKGGLHPFPWRGESEYDVLSVGHSSTSISAGIGIAVAAEKEGKNRRTVCVIGDGAITAGMAFEAMNHAGDIRPDMLVILNDNEMSISENVGALNNHLAQLLSGKLYSSLREGGKKVFSGVPPIKELLKRTEEHIKGMVVPGTLFEELGFNYIGPVDGHDVLGLITTLKNMRDLKGPQFLHIMTKKGRGYEPAEKDPITFHAVPKFDPSSGCLPKSSGGLPSYSKIFGDWLCETAAKDNKLMAITPAMREGSGMVEFSRKFPDRYFDVAIAEQHAVTFAAGLAIGGYKPIVAIYSTFLQRAYDQVLHDVAIQKLPVLFAIDRAGIVGADGQTHQGAFDLSYLRCIPEMVIMTPSDENECRQMLYTGYHYNDGPSAVRYPRGNAVGVELTPLEKLPIGKGIVKRRGEKLAILNFGTLMPEAAKVAESLNATLVDMRFVKPLDEALILEMAASHEALVTVEENAIMGGAGSGVNEVLMAHRKPVPVLNIGLPDFFIPQGTQEEMRAELGLDAAGMEAKIKAWLA train_WT_idx002147 train +isocitrate C=C(O[C@H]1C=CC=C(C(=O)[O-])[C@@H]1O)C(=O)[O-] MTVNPITHYIGSFIDEFALSGITDAVVCPGSRSTPLAVLCAAHPDISVHVQIDERSAGFFALGLAKAKQRPVLLICTSGTAAANFYPAVVEAHYSRVPIIVLTADRPHELREVGAPQAINQHFLFGNFVKFFTDSALPEESPQMLRYIRTLASRAAGEAQKRPMGPVHVNVPLREPLMPDLSDEPFGRMRTGRHVSVKTGTQSVDRESLSDVAEMLAEAEKGMIVCGELHSDADKENIIALSKALQYPILADPLSNLRNGVHDKSTVIDAYDSFLKDDELKRKLRPDVVIRFGPMPVSKPVFLWLKDDPTIQQIVIDEDGGWRDPTQASAHMIHCNASVFAEEIMAGLTAATRSSEWLEKWQFVNGRFREHLQTISSEDVSFEGNLYRILQHLVPENSSLFVGNSMPIRDVDTFFEKQDRPFRIYSNRGANGIDGVVSSAMGVCEGTKAPVTLVIGDLSFYHDLNGLLAAKKLGIPLTVILVNNDGGGIFSFLPQASEKTHFEDLFGTPTGLDFKHAAALYGGTYSCPASWDEFKTAYAPQADKPGLHLIEIKTDRQSRVQLHRDMLNEAVREVKKQWEL train_WT_idx002148 train +isocitrate CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MTERPRDCRPVVRRARTSDVPAIKQLVDTYAGKILLEKNLVTLYEAVQEFWVAEHPDLYGKVVGCGALHVLWSDLGEIRTVAVDPAMTGHGIGHAIVDRLLQVARDLQLQRVFVLTFETEFFARHGFTEIEGTPVTAEVFDEMCRSYDIGVAEFLDLSYVKPNILGNSRMLLVL train_WT_idx002149 train +isocitrate N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1O MLNNAMSVVILAAGKGTRMYSDLPKVLHTLAGKAMVQHVIDAANELGAAHVHLVYGHGGDLLKQALKDDNLNWVLQAEQLGTGHAMQQAAPFFADDEDILMLYGDVPLISVETLQRLRDAKPQGGIGLLTVKLDDPTGYGRITRENGKVTGIVEHKDATDEQRQIQEINTGILIANGADMKRWLAKLTNNNAQGEYYITDIIALAYQEGREIVAVHPQRLSEVEGVNNRLQLSRLERVYQSEQAEKLLLAGVMLRDPARFDLRGTLTHGRDVEIDTNVIIEGNVTLGHRVKIGTGCVIKNSVIGDDCEISPYTVVEDANLAAACTIGPFARLRPGAELLEGAHVGNFVEMKKARLGKGSKAGHLTYLGDAEIGDNVNIGAGTITCNYDGANKFKTIIGDDVFVGSDTQLVAPVTVGKGATIAAGTTVTRNVGENALAISRVPQTQKEGWRRPVKKK train_WT_idx002151 train +isocitrate CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CC(=O)O MESLKEMRKAQKSEGPAAILAIGTATPDNVYIQADYPDYYFKITKSEHMTELKDKFKTLCEKSMIRKRHMCFSQEFLKANPEVCKHMGKSLNARQDIAVVETPRIGKEAAVKAIKEWGHPKSSITHLIFCTSAGVDMPGADYQLTRMLGLNPSVKRMMIYQQGCYAGGTVLRLAKDLAENNKGSRVLVVCSELTAPTFRGPSPDAVDSLVGQALFADGAAALVVGADPDTSVERALYYIVSASQMLLPDSDGAIEGHIREEGLTVHLKKDVPALFSANIDTPLVEAFRPLGISDWNSIFWIAHPGGPAILDQIEVKLGLKEDKLRASKHVMSEYGNMSSSCVLFVLDEMRNKSLQDGKSTTGEGLDWGVLFGFGPGLTVETVVLRSVPVEA train_WT_idx002153 train +isocitrate CCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MESLKEMRKAQKSEGPAAILAIGTATPDNVYIQADYPDYYFKITKSEHMTELKDKFKTLCEKSMIRKRHMCFSQEFLKANPEVCKHMGKSLNARQDIAVVETPRIGKEAAVKAIKEWGHPKSSITHLIFCTSAGVDMPGADYQLTRMLGLNPSVKRMMIYQQGCYAGGTVLRLAKDLAENNKGSRVLVVCSELTAPTFRGPSPDAVDSLVGQALFADGAAALVVGADPDTSVERALYYIVSASQMLLPDSDGAIEGHIREEGLTVHLKKDVPALFSANIDTPLVEAFRPLGISDWNSIFWIAHPGGPAILDQIEVKLGLKEDKLRASKHVMSEYGNMSSSCVLFVLDEMRNKSLQDGKSTTGEGLDWGVLFGFGPGLTVETVVLRSVPVEA train_WT_idx002154 train +isocitrate CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)/C=C/c1ccccc1 MESLKEMRKAQKSEGPAAILAIGTATPDNVYIQADYPDYYFKITKSEHMTELKDKFKTLCEKSMIRKRHMCFSQEFLKANPEVCKHMGKSLNARQDIAVVETPRIGKEAAVKAIKEWGHPKSSITHLIFCTSAGVDMPGADYQLTRMLGLNPSVKRMMIYQQGCYAGGTVLRLAKDLAENNKGSRVLVVCSELTAPTFRGPSPDAVDSLVGQALFADGAAALVVGADPDTSVERALYYIVSASQMLLPDSDGAIEGHIREEGLTVHLKKDVPALFSANIDTPLVEAFRPLGISDWNSIFWIAHPGGPAILDQIEVKLGLKEDKLRASKHVMSEYGNMSSSCVLFVLDEMRNKSLQDGKSTTGEGLDWGVLFGFGPGLTVETVVLRSVPVEA train_WT_idx002157 train +isocitrate O=C(C=Cc1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O MTTTTTILETCHIPPPPAANDLSIPLSFFDIKWLHYHPVRRLLFYHHPSSKSQFLHTIVPHLKQSLSLALTHYLPVAGNLLYPSNTEKFPQLRYAAGDSVPVTIAESNSDFESLTGNHTRDADQFYDLLPPIPPIEEESDWKLINIFAVQITLFPGEGICIGFSNHHCLGDARSIVGFISAWGEINGIGGYEGFLSNHSDSLSLPIFDRSFINDPNKIDAIFWKVLRNIPLKTASFPLPTNRVRSTFLLRRSDIEKLKTATKSPASSFVAAAAFVWSCMVKSGDKSDENAPELFIIPADARGRVDPPIPENYFGNCIVSSVAQVERGKLAAEDGFAVAAEAIGGEIEGKLKNRDEILRGAENWMSDIFKCFGMSVLGVSGSPKFDLLKADFGWGKARKLEVLSIDGENHSMSLCSSSDFNGGLEVGLSLPRERMAAFEEVFRASIMAASGPARRSPALVEPL train_WT_idx002159 train +isocitrate CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccccc1 MAPLVKNHGEPQHAKILAIGTANPPNVYYQKDYPDFLFRVTKNEHRTDLREKFDRICEKSRTRKRYLHLTEEILKANPSIYTYGAPSLDVRQDMLNSEVPKLGQQAALKAIKEWGQPISKITHLIFCTASCVDMPGADFQLVKLLGLNPSVTRTMIYEAGCYAGATVLRLAKDFAENNEGARVLVVCAEITTVFFHGLTDTHLDILVGQALFADGASAVIVGANPEPKIERPLFEIVACRQTIIPNSEHGVVANIREMGFTYYLSGEVPKFVGGNVVDFLTKTFEKVDGKNKDWNSLFFSVHPGGPAIVDQVEEQLGLKEGKLRATRHVLSEYGNMGAPSVHFILDDMRKKSIEEGKSTTGEGLEWGVVIGIGPGLTVETAVLRSESIPC train_WT_idx002160 train +isocitrate CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CC(=O)O MAPVVKNEPQHAKILAIGTANPPNVFHQKDYPDFLFRVTKNEHRTDLREKFDRICEKSRTKKRYLHLTEEMLKANPNIYTYGAPSLNVRQDICNIEVPKLGQEASLKAIKEWGQPISKITHLIFCTASCVDMPGCDFQLIKLLGLDPSVTRTMIYEAGCYAGATVLRMAKDFAENNKGARVLVVCAEITTVFFHGLTDTHLDILVGQALFADGASAVIVGANPEPEIERPLFEIVACRQTILPNSEHGVVANIREMGFNYYLSGDVPKFVGGNVVDFMTKTFEKVDGKNKDWNSLFFSVHPGGPAIVDQVEEKLGLKEGKLRATRHVLSEYGNMGAPTVHFILDEMRNKSIEEGKTTTGEGLEWGVVIGIGPGLTVETAVLRSEFITY train_WT_idx002161 train +isocitrate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MAELTALHTLTAQMKREGIRRLLVLSGEEGWCFEHTLKLRDALPGDWLWISPRPDAENHCSPSALQTLLGREFRHAVFDARHGFDAAAFAALSGTLKAGSWLVLLLPVWEEWENQPDADSLRWSDCPDPIATPHFVQHLKRVLTADNEAILWRQNQPFSLAHFTPRTDWYPATGAPQPEQQQLLKQLMTMPPGVAAVTAARGRGKSALAGQLISRIAGRAIVTAPAKASTDVLAQFAGEKFRFIAPDALLASDEQADWLVVDEAAAIPAPLLHQLVSRFPRTLLTTTVQGYEGTGRGFLLKFCARFPHLHRFELQQPIRWAQGCPLEKMVSEALVFDDENFTHTPQGNIVISAFEQTLWQSDPETPLKVYQLLSGAHYRTSPLDLRRMMDAPGQHFLQAAGENEIAGALWLVDEGGLSQQLSQAVWAGFRRPRGNLVAQSLAAHGNNPLAATLRGRRVSRIAVHPARQREGTGRQLIAGALQYTQDLDYLSVSFGYTGELWRFWQRCGFVLVRMGNHREASSGCYTAMALLPMSDAGKQLAEREHYRLRRDAQALAQWNGETLPVDPLNDAVLSDDDWLELAGFAFAHRPLLTSLGCLLRLLQTSELALPALRGRLQKNASDAQLCTTLKLSGRKMLLVRQREEAAQALFALNDVRTERLRDRITQWQLFH train_WT_idx002162 train +isocitrate N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 MAELTALHTLTAQMKREGIRRLLVLSGEEGWCFEHTLKLRDALPGDWLWISPRPDAENHCSPSALQTLLGREFRHAVFDARHGFDAAAFAALSGTLKAGSWLVLLLPVWEEWENQPDADSLRWSDCPDPIATPHFVQHLKRVLTADNEAILWRQNQPFSLAHFTPRTDWYPATGAPQPEQQQLLKQLMTMPPGVAAVTAARGRGKSALAGQLISRIAGRAIVTAPAKASTDVLAQFAGEKFRFIAPDALLASDEQADWLVVDEAAAIPAPLLHQLVSRFPRTLLTTTVQGYEGTGRGFLLKFCARFPHLHRFELQQPIRWAQGCPLEKMVSEALVFDDENFTHTPQGNIVISAFEQTLWQSDPETPLKVYQLLSGAHYRTSPLDLRRMMDAPGQHFLQAAGENEIAGALWLVDEGGLSQQLSQAVWAGFRRPRGNLVAQSLAAHGNNPLAATLRGRRVSRIAVHPARQREGTGRQLIAGALQYTQDLDYLSVSFGYTGELWRFWQRCGFVLVRMGNHREASSGCYTAMALLPMSDAGKQLAEREHYRLRRDAQALAQWNGETLPVDPLNDAVLSDDDWLELAGFAFAHRPLLTSLGCLLRLLQTSELALPALRGRLQKNASDAQLCTTLKLSGRKMLLVRQREEAAQALFALNDVRTERLRDRITQWQLFH train_WT_idx002163 train +isocitrate CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MAELTALHTLTAQMKREGIRRLLVLSGEEGWCFEHTLKLRDALPGDWLWISPRPDAENHCSPSALQTLLGREFRHAVFDARHGFDAAAFAALSGTLKAGSWLVLLLPVWEEWENQPDADSLRWSDCPDPIATPHFVQHLKRVLTADNEAILWRQNQPFSLAHFTPRTDWYPATGAPQPEQQQLLKQLMTMPPGVAAVTAARGRGKSALAGQLISRIAGRAIVTAPAKASTDVLAQFAGEKFRFIAPDALLASDEQADWLVVDEAAAIPAPLLHQLVSRFPRTLLTTTVQGYEGTGRGFLLKFCARFPHLHRFELQQPIRWAQGCPLEKMVSEALVFDDENFTHTPQGNIVISAFEQTLWQSDPETPLKVYQLLSGAHYRTSPLDLRRMMDAPGQHFLQAAGENEIAGALWLVDEGGLSQQLSQAVWAGFRRPRGNLVAQSLAAHGNNPLAATLRGRRVSRIAVHPARQREGTGRQLIAGALQYTQDLDYLSVSFGYTGELWRFWQRCGFVLVRMGNHREASSGCYTAMALLPMSDAGKQLAEREHYRLRRDAQALAQWNGETLPVDPLNDAVLSDDDWLELAGFAFAHRPLLTSLGCLLRLLQTSELALPALRGRLQKNASDAQLCTTLKLSGRKMLLVRQREEAAQALFALNDVRTERLRDRITQWQLFH train_WT_idx002164 train +isocitrate CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccccc1 MASPSSPLVFSVNRCVPQIVRPANPTPREVKQLSDIDDQEGRRFQIPVIMFYRNNPLMEGKDPVKVIREALGKALVYYYPFAGRLIEGDNRKLMVDCTGEGVLFIEADADTTLENLGDAIQPMCPCFEELLYDVPGSTTILGSPLILIQVTRLRCGGFIFALRLNHTMSDAAGLIQFLDTIGEMAQGLSVPSLLPIWQRELLNARNPPRITRIHHEYEKVTNTKGTLMAMDENSLVHRSFFFGREEIRALRNRLPASLGACSTFEVLMACVWRCRTIAFAVDPDEVVRISCIINMRGKHGFELPPGYYGNAFVTPASITKAGMLCKNPLEFAIRLVKKAKAEMSQEYIKSVADLMVIKGRPLFTQPGNFTVSDVTRAGLGEVDFGWGKPVYGGVARACPIISFRMLFRNSKGEEGSVIPIWLPPPVMERFEQELKRMTKKAELLITSML train_WT_idx002165 train +isocitrate OCc1ccccc1 MAHDQSLSFEVCRRKPELIRPAKQTPHEFKKLSDVEDQEGLRFQIPVIQFYKHNNESMQERDPVQVIREGIARALVYYYPFAGRLREVDGRKLVVECTGEGVMFIEADADVTLEQFGDALQPPFPCFDQLLFDVPGSGGILDSPLLLIQVTRLKCGSFIFALRLNHTMADAAGIVLFMKAVGEMARGAATPSTLPVWDRHILNARVPPQVTFNHREYEEVKGTIFTPFDDLAHRSFFFGSTEISAMRKQIPPHLRSCSTTIEVLTACLWRCRTLAIKPNPDEEVRMICIVNARSKFNPPLPDGYYGNAFAIPAAVTTAGKLCNNPLGFALELIRKAKREVTEEYMHSVADLMVATGRPHFTVVNTYLVSDVTRAGFGEVDFGWGEAVYGGPAKGGVGVIPGVTSFYIPLRNRQGEKGIVLPICLPSAAMEIFAEALNNTLNGKEIEIAKHFTQSSL train_WT_idx002166 train +isocitrate CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)/C=C/c1ccccc1 MAHDQSLSFEVCRRKPELIRPAKQTPHEFKKLSDVEDQEGLRFQIPVIQFYKHNNESMQERDPVQVIREGIARALVYYYPFAGRLREVDGRKLVVECTGEGVMFIEADADVTLEQFGDALQPPFPCFDQLLFDVPGSGGILDSPLLLIQVTRLKCGSFIFALRLNHTMADAAGIVLFMKAVGEMARGAATPSTLPVWDRHILNARVPPQVTFNHREYEEVKGTIFTPFDDLAHRSFFFGSTEISAMRKQIPPHLRSCSTTIEVLTACLWRCRTLAIKPNPDEEVRMICIVNARSKFNPPLPDGYYGNAFAIPAAVTTAGKLCNNPLGFALELIRKAKREVTEEYMHSVADLMVATGRPHFTVVNTYLVSDVTRAGFGEVDFGWGEAVYGGPAKGGVGVIPGVTSFYIPLRNRQGEKGIVLPICLPSAAMEIFAEALNNTLNGKEIEIAKHFTQSSL train_WT_idx002167 train +isocitrate C[C@@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(c34)[C@H]2[C@H]1O MKKQVTFKPFRLSPVDHSLPKVYIFKSLYFRGVDDTGSLSRLQDGIDRLISCLPFLSGEVVPCADIPDKVGVLQVQMPCPSLQEIPMLLVKSYPNHTWPAASTSERWRNTALLDQSYRPLPDFIPPSKPRPVLRFQANFLADGLMLCMGYNHSVFDGTGAGNILEMLADCCRANPNSILALPTNGDIESELRGLLSSPGVAVANASQEAYAINCAHTEVEPEPSSAMLYCWPFLLSSEKIECLQEACNSLLPHIVRLYSGTQSSLINQDTNWPHILSSNDVLTALLAVSIEKAREATGALGHMSRSLAMAVNLRERLKPMPRHYLGNLVTTVWVSHHRPAVKDLETMVLPVPACNRHEIDRDDLLWITHVAFRIRLGLNAINEEHIRGLIHYLHSQDDWEQIGIHFTDPIFISSWRHLKVYELDFGPTIGHAEHFEMDVGTTDGVCVVMPANTRAVGKTKKAPWDIRIVLNPEVLQALIASAIFGWAMVKDAST train_WT_idx002168 train +isocitrate CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CC(=O)O MNHLRAEGPASVLAIGTANPENILLQDEFPDYYFRVTKSEHMTQLKEKFRKICDKSMIRKRNCFLNEEHLKQNPRLVEHEMQTLDARQDMLVVEVPKLGKDACAKAIKEWGQPKSKITHLIFTSASTTDMPGADYHCAKLLGLSPSVKRVMMYQLGCYGGGTVLRIAKDIAENNKGARVLAVCCDIMACLFRGPSESDLELLVGQAIFGDGAAAVIVGAEPDESVGERPIFELVSTGQTILPNSEGTIGGHIREAGLIFDLHKDVPMLISNNIEKCLIEAFTPIGISDWNSIFWITHPGGKAILDKVEEKLHLKSDKFVDSRHVLSEHGNMSSSTVLFVMDELRKRSLEEGKSTTGDGFEWGVLFGFGPGLTVERVVVRSVPIKY train_WT_idx002170 train +isocitrate CC(C)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MNHLRAEGPASVLAIGTANPENILLQDEFPDYYFRVTKSEHMTQLKEKFRKICDKSMIRKRNCFLNEEHLKQNPRLVEHEMQTLDARQDMLVVEVPKLGKDACAKAIKEWGQPKSKITHLIFTSASTTDMPGADYHCAKLLGLSPSVKRVMMYQLGCYGGGTVLRIAKDIAENNKGARVLAVCCDIMACLFRGPSESDLELLVGQAIFGDGAAAVIVGAEPDESVGERPIFELVSTGQTILPNSEGTIGGHIREAGLIFDLHKDVPMLISNNIEKCLIEAFTPIGISDWNSIFWITHPGGKAILDKVEEKLHLKSDKFVDSRHVLSEHGNMSSSTVLFVMDELRKRSLEEGKSTTGDGFEWGVLFGFGPGLTVERVVVRSVPIKY train_WT_idx002171 train +isocitrate CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccccc1O MAPSVKDQVEPQHAKILAIGTANPPNVYYQEDYPDFLFRVTKNEHRTDLREKFDRICEKSRTRKRYLYLTEEILKANPCIYTYGAPSLDVRQDMLNPEVPKLGQEAALKAIKEWGQPISKITHLIFCTASCVDMPGADFQLVKLLGLNPSVTRTMIYEAGCYAGATVLRLAKDFAENNEGARVLVVCAEITTVFFHGLTDTHLDILVGQALFADGASAVIVGANPEPEIESPLFEIVACRQTIIPNSEHGVVANIREMGFNYYLSGEVPKFVGGNVVDFLTKTFEKVDGKNKDWNSLFFSVHPGGPAIVDQVEEQLGLKEGKLRATRHVLSEYGNMGAPSVHFILDEMRKKSIEEGKATTGEGLEWGVVIGIGPGLTVETAVLRSEFITC train_WT_idx002172 train +oxalosuccinate CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MAYLDEIQLKEMGFKSVGENVKISDKASFYGCDNISIGNNVRIDDFCVFSAGEGGIDIHDYIHIAVYSSIIGKGKVTISDYANISSRVSIYSSNEYYSGNYMSNPVVPSEYTNIHSGTVFIGKHVIIGCGSIVLPDVILHEGAAIGALSVVKEDCEAFTVNVGIPAKPISERSKKLLELESVFKPSAIGDNL train_WT_idx002173 train +oxalosuccinate CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MAHDQSLSFEVCRRKPELIRPAKQTPHEFKKLSDVEDQEGLRFQIPVIQFYKHNNESMQERDPVQVIREGIARALVYYYPFAGRLREVDGRKLVVECTGEGVMFIEADADVTLEQFGDALQPPFPCFDQLLFDVPGSGGILDSPLLLIQVTRLKCGSFIFALRLNHTMADAAGIVLFMKAVGEMARGAATPSTLPVWDRHILNARVPPQVTFNHREYEEVKGTIFTPFDDLAHRSFFFGSTEISAMRKQIPPHLRSCSTTIEVLTACLWRCRTLAIKPNPDEEVRMICIVNARSKFNPPLPDGYYGNAFAIPAAVTTAGKLCNNPLGFALELIRKAKREVTEEYMHSVADLMVATGRPHFTVVNTYLVSDVTRAGFGEVDFGWGEAVYGGPAKGGVGVIPGVTSFYIPLRNRQGEKGIVLPICLPSAAMEIFAEALNNTLNGKEIEIAKHFTQSSL train_WT_idx002175 train +oxalosuccinate O=C(O)[C@@H]1CCC=N1 MVFEENSDEVRVITLDHPNKHNPFSRTLETSVKDALARANADDSVRAVVVYGGAERSFSAGGDFNEVKQLSRSEDIEEWIDRVIDLYQAVLNVNKPTIAAVDGYAIGMGFQFALMFDQRLMASTANFVMPELKHGIGCSVGAAILGFTHGFSTMQEIIYQCQSLDAPRCVDYRLVNQVVESSALLDAAITQAHVMASYPASAFINTKRAVNKPFIHLLEQTRDASKAVHKAAFQARDAQGHFKNVLGKKY train_WT_idx002176 train +(r)-2-hydroxyglutarate CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CC(=O)O MVFEENSDEVRVITLDHPNKHNPFSRTLETSVKDALARANADDSVRAVVVYGGAERSFSAGGDFNEVKQLSRSEDIEEWIDRVIDLYQAVLNVNKPTIAAVDGYAIGMGFQFALMFDQRLMASTANFVMPELKHGIGCSVGAAILGFTHGFSTMQEIIYQCQSLDAPRCVDYRLVNQVVESSALLDAAITQAHVMASYPASAFINTKRAVNKPFIHLLEQTRDASKAVHKAAFQARDAQGHFKNVLGKKY train_WT_idx002177 train +2-oxoglutarate CC(C(=O)O)C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MVFEENSDEVRVITLDHPNKHNPFSRTLETSVKDALARANADDSVRAVVVYGGAERSFSAGGDFNEVKQLSRSEDIEEWIDRVIDLYQAVLNVNKPTIAAVDGYAIGMGFQFALMFDQRLMASTANFVMPELKHGIGCSVGAAILGFTHGFSTMQEIIYQCQSLDAPRCVDYRLVNQVVESSALLDAAITQAHVMASYPASAFINTKRAVNKPFIHLLEQTRDASKAVHKAAFQARDAQGHFKNVLGKKY train_WT_idx002178 train +2-oxoglutarate CCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MVFEENSDEVRVITLDHPNKHNPFSRTLETSVKDALARANADDSVRAVVVYGGAERSFSAGGDFNEVKQLSRSEDIEEWIDRVIDLYQAVLNVNKPTIAAVDGYAIGMGFQFALMFDQRLMASTANFVMPELKHGIGCSVGAAILGFTHGFSTMQEIIYQCQSLDAPRCVDYRLVNQVVESSALLDAAITQAHVMASYPASAFINTKRAVNKPFIHLLEQTRDASKAVHKAAFQARDAQGHFKNVLGKKY train_WT_idx002179 train +2-oxoglutarate CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MVFEENSDEVRVITLDHPNKHNPFSRTLETSVKDALARANADDSVRAVVVYGGAERSFSAGGDFNEVKQLSRSEDIEEWIDRVIDLYQAVLNVNKPTIAAVDGYAIGMGFQFALMFDQRLMASTANFVMPELKHGIGCSVGAAILGFTHGFSTMQEIIYQCQSLDAPRCVDYRLVNQVVESSALLDAAITQAHVMASYPASAFINTKRAVNKPFIHLLEQTRDASKAVHKAAFQARDAQGHFKNVLGKKY train_WT_idx002180 train +2-oxoglutarate CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccccc1N MASPSSPLVFSVNRCVPQIVRPANPTPREVKQLSDIDDQEGRRFQIPVIMFYRNNPLMEGKDPVKVIREALGKALVYYYPFAGRLIEGDNRKLMVDCTGEGVLFIEADADTTLENLGDAIQPMCPCFEELLYDVPGSTTILGSPLILIQVTRLRCGGFIFALRLNHTMSDAAGLIQFLDTIGEMAQGLSVPSLLPIWQRELLNARNPPRITRIHHEYEKVTNTKGTLMAMDENSLVHRSFFFGREEIRALRNRLPASLGACSTFEVLMACVWRCRTIAFAVDPDEVVRISCIINMRGKHGFELPPGYYGNAFVTPASITKAGMLCKNPLEFAIRLVKKAKAEMSQEYIKSVADLMVIKGRPLFTQPGNFTVSDVTRAGLGEVDFGWGKPVYGGVARACPIISFRMLFRNSKGEEGSVIPIWLPPPVMERFEQELKRMTKKAELLITSML train_WT_idx002181 train +2-oxoglutarate N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MRVAVLSGAGISAESGVPTFRDDKNGLWARFDPYELSSTQGWLRNPERVWGWYLWRHYLVANVEPNDGHRAIAAWQDHAEVSVITQNVDDLHERAGSGAVHHLHGSLFEFRCARCGVPYTDALPEMPEPAIEVEPPVCDCGGLIRPDIVWFGEPLPEEPWRSAVEATGSADVMVVVGTSAIVYPAAGLPDLALARGTAVIEVNPEPTPLSGSATISIRESASQALPGLLERLPALLK train_WT_idx002183 train +2-oxoglutarate N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MGNLMISFLKKDTQSITLEELAKIIKKCKHVVALTGSGTSAESNIPSFRGSSNSIWSKYDPRIYGTIWGFWKYPEKIWEVIRDISSDYEIEINNGHVALSTLESLGYLKSVVTQNVDGLHEASGNTKVISLHGNVFEAVCCTCNKIVKLNKIMLQKTSHFMHQLPPECPCGGIFKPNIILFGEVVSSDLLKEAEEEIAKCDLLLVIGTSSTVSTATNLCHFACKKKKKIVEINISKTYITNKMSDYHVCAKFSELTKVANILKGSSEKNKKIM train_WT_idx002184 train +2-oxoglutarate N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MARTKQTARKSTGGKAPRKQLASKAARKSAPVSTGIKKPHRYRPGTVALREIRKFQKSTDLLIRKLPFQRLVREIAQEYKTDLRFQSQAVLALQEAAEAYLVGLFEDTNLCAIHAKRVTIMPKDIQLARRIRGERS train_WT_idx002185 train +2-oxoglutarate N=C(O)c1cccnc1 MGNLMISFLKKDTQSITLEELAKIIKKCKHVVALTGSGTSAESNIPSFRGSSNSIWSKYDPRIYGTIWGFWKYPEKIWEVIRDISSDYEIEINNGHVALSTLESLGYLKSVVTQNVDGLHEASGNTKVISLHGNVFEAVCCTCNKIVKLNKIMLQKTSHFMHQLPPECPCGGIFKPNIILFGEVVSSDLLKEAEEEIAKCDLLLVIGTSSTVSTATNLCHFACKKKKKIVEINISKTYITNKMSDYHVCAKFSELTKVANILKGSSEKNKKIM train_WT_idx002186 train +isocitrate N=C(O)c1cccnc1 MARTKQTARKSTGGKAPRKQLASKAARKSAPVSTGIKKPHRYRPGTVALREIRKFQKSTDLLIRKLPFQRLVREIAQEYKTDLRFQSQAVLALQEAAEAYLVGLFEDTNLCAIHAKRVTIMPKDIQLARRIRGERS train_WT_idx002187 train +nadp+ CCCCCCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MFSITTLRDWTPDPGSIICWHASPTAKAKARQAPISEVPPSYQQAQHLRRYRDHVARGLDMSRLMIFTWDLPGRCNIRAMNYAINAHLRRHDTYHSWFEFDNAEHIVRHTIADPADIEVVQAEHQNMTSAELRHHIATPQPLQWDCFLFGIIQSDDHFTFYASIAHLCVDPMIVGVLFIEIHMMYSALVGGDPPIELPPAGRYDDHCVRQYADTAALTLDSARVRRWVEFAANNDGTLPHFPLPLGDLSVPHTGKLLTETLMDEQQGERFEAACVAAGARFSGGVFACAALAERELTNCETFDVVTTTDTRRTPTELRTTGWFTGLVPITVPVASGLFDSAARVAQISFDSGKDLATVPFDRVLELARPETGLRPPRPGNFVMSFLDASIAPLSTVANSDLNFRIYDEGRVSHQVSMWVNRYQHQTTVTVLFPDNPIASESVANYIAAMKSIYIRTADGTLATLKPGT train_WT_idx002188 train +nadp+ CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS MTLDVWQHIRQEAKELAENEPMLASFFHSTILKHQNLGGALSYLLANKLANPIMPAISLREIIEEAYQSNPSIIDCAACDIQAVRHRDPAVELWSTPLLYLKGFHAIQSYRITHYLWNQNRKSLALYLQNQISVAFDVDIHPAAKIGHGIMFDHATGIVVGETSVIENDVSILQGVTLGGTGKESGDRHPKVREGVMIGAGAKILGNIEVGKYAKIGANSVVLNPVPEYATAAGVPARIVSQDKAAKPAFDMNQYFIGIDDGMNLNI train_WT_idx002191 train +nadp+ N[C@@H](CO)C(=O)O MATCIDTCRTGNTQDDDSRFCCIKNFFRPGFSVNRKIHHTQIEDDDDVWIKMLEEAKSDVKQEPILSNYYYASITSHRSLESALAHILSVKLSNLNLPSNTLFELFISVLEESPEIIESTKQDLIAVKERDPACISYVHCFLGFKGFLACQAHRIAHTLWKQNRKIVALLIQNRVSESFAVDIHPGAKIGKGILLDHATGVVIGETAVVGDNVSILHGVTLGGTGKQSGDRHPKIGDGVLIGAGSCILGNITIGEGAKIGSGSVVVKDVPARTTAVGNPARLIGGKENPRKHDKIPCLTMDQTSYLTEWSDYVI train_WT_idx002194 train +nadp+ N[C@@H](CO)C(=O)O MASLVNNAYAALRTSKLELREVKNLANFRVGPPSSLSCNNFKKVSSSPITCKAVSLSPPSTIEGLNIAEDVSQLIGKTPMVYLNNVSKGSVANIAAKLESMEPCCSVKDRIGYSMIDDAEQKGVITPGKTTLVEPTSGNTGIGLAFIAAARGYKITLTMPASMSMERRVILKAFGAELVLTDPAKGMKGAVEKAEEILKKTPDSYMLQQFDNPANPKIHYETTGPEIWEDTKGKVDIFVAGIGTGGTISGVGRYLKERNPGVQVIGIEPTESNILSGGKPGPHKIQGLGAGFVPSNLDLGVMDEVIEVSSEEAVEMAKQLAMKEGLLVGISSGAAAAAAVRIGKRPENAGKLIAVVFPSFGERYLSSILFQSIREECENMKPE train_WT_idx002195 train +nadp+ CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MSTLEQTIGNTPLVKLQRMGPDNGSEVWLKLEGNNPAGSVKDRAALSMIVEAEKRGEIKPGDVLIEATSGNTGIALAMIAALKGYRMKLLMPDNMSQERRAAMRAYGAELILVTKEQGMEGARDLALEMANRGEGKLLDQFNNPDNPYAHYTTTGPEIWQQTGGRITHFVSSMGTTGTITGVSRFMREQSKPVTIVGLQPEEGSSIPGIRRWPTEYLPGIFNASLVDEVLDIHQRDAENTMRELAVREGIFCGVSSGGAVAGALRVAKANPDAVVVAIICDRGDRYLSTGVFGEEHFSQGAGI train_WT_idx002196 train +mg2+ CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MATCIDTCRTGNTQDDDSRFCCIKNFFRPGFSVNRKIHHTQIEDDDDVWIKMLEEAKSDVKQEPILSNYYYASITSHRSLESALAHILSVKLSNLNLPSNTLFELFISVLEESPEIIESTKQDLIAVKERDPACISYVHCFLGFKGFLACQAHRIAHTLWKQNRKIVALLIQNRVSESFAVDIHPGAKIGKGILLDHATGVVIGETAVVGDNVSILHGVTLGGTGKQSGDRHPKIGDGVLIGAGSCILGNITIGEGAKIGSGSVVVKDVPARTTAVGNPARLIGGKENPRKHDKIPCLTMDQTSYLTEWSDYVI train_WT_idx002197 train +mg2+ CC(C(=O)O)C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MNNLAFLFPGQGSQFVGMGKSFWNDFVLAKRLFEEASDAISMDVKKLCFDGDMTELTRTMNAQPAILTVSVIAYQVYMQEIGIKPHFLAGHSLGEYSALVCAGVLSFQEAVKLIRQRGILMQNADPEQLGTMAAITQVYIQPLQDLCTEISTEDFPVGVACMNSDQQHVISGHRQAVEFVIKKAERMGANHTYLNVSAPFHSSMMRSASEQFQTALNQYSFRDAEWPIISNVTAIPYNNGHSVREHLQTHMTMPVRWAESMHYLLLHGVTEVIEMGPKNVLVGLLKKITNHIAAYPLGQTSDLHLLSDSAERNENIVNLRKKQLNKMMIQSIIARNYNKDAKTYSNLTTPLFPQIQLLKERVERKEVELSAEELEHSIHLCQLICEAKQLPTWEQLRILK train_WT_idx002198 train +mg2+ CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MNNLAFLFPGQGSQFVGMGKSFWNDFVLAKRLFEEASDAISMDVKKLCFDGDMTELTRTMNAQPAILTVSVIAYQVYMQEIGIKPHFLAGHSLGEYSALVCAGVLSFQEAVKLIRQRGILMQNADPEQLGTMAAITQVYIQPLQDLCTEISTEDFPVGVACMNSDQQHVISGHRQAVEFVIKKAERMGANHTYLNVSAPFHSSMMRSASEQFQTALNQYSFRDAEWPIISNVTAIPYNNGHSVREHLQTHMTMPVRWAESMHYLLLHGVTEVIEMGPKNVLVGLLKKITNHIAAYPLGQTSDLHLLSDSAERNENIVNLRKKQLNKMMIQSIIARNYNKDAKTYSNLTTPLFPQIQLLKERVERKEVELSAEELEHSIHLCQLICEAKQLPTWEQLRILK train_WT_idx002199 train +mg2+ CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MSLPDGFYIRRMEEGDLEQVTETLKVLTTVGTITPESFSKLIKYWNEATVWNDNEDKKIMQYNPMVIVDKRTETVAATGNIIIERKIIHELGLCGHIEDIAVNSKYQGQGLGKLLIDQLVTIGFDYGCYKIILDCDEKNVKFYEKCGFSNAGVEMQIRK train_WT_idx002200 train +nadph N[C@@H](CCO)C(=O)O MPIRVPDELPAVNFLREENVFVMTTSRASGQEIRPLKVLILNLMPKKIETENQFLRLLSNSPLQVDIQLLRIDSRESRNTPAEHLNNFYCNFEDIQDQNFDGLIVTGAPLGLVEFNDVAYWPQIKQVLEWSKDHVTSTLFVCWAVQAALNILYGIPKQTRTEKLSGVYEHHILHPHALLTRGFDDSFLAPHSRYADFPAALIRDYTDLEILAETEEGDAYLFASKDKRIAFVTGHPEYDAQTLAQEFFRDVEAGLDPDVPYNYFPHNDPQNTPRASWRSHGNLLFTNWLNYYVYQITPYDLRHMNPTLD train_WT_idx002201 train +nadph CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CCCC(=O)O MPIRVPDELPAVNFLREENVFVMTTSRASGQEIRPLKVLILNLMPKKIETENQFLRLLSNSPLQVDIQLLRIDSRESRNTPAEHLNNFYCNFEDIQDQNFDGLIVTGAPLGLVEFNDVAYWPQIKQVLEWSKDHVTSTLFVCWAVQAALNILYGIPKQTRTEKLSGVYEHHILHPHALLTRGFDDSFLAPHSRYADFPAALIRDYTDLEILAETEEGDAYLFASKDKRIAFVTGHPEYDAQTLAQEFFRDVEAGLDPDVPYNYFPHNDPQNTPRASWRSHGNLLFTNWLNYYVYQITPYDLRHMNPTLD train_WT_idx002203 train +nadph N[C@H](CCO)C(=O)O MPIRVPDELPAVNFLREENVFVMTTSRASGQEIRPLKVLILNLMPKKIETENQFLRLLSNSPLQVDIQLLRIDSRESRNTPAEHLNNFYCNFEDIQDQNFDGLIVTGAPLGLVEFNDVAYWPQIKQVLEWSKDHVTSTLFVCWAVQAALNILYGIPKQTRTEKLSGVYEHHILHPHALLTRGFDDSFLAPHSRYADFPAALIRDYTDLEILAETEEGDAYLFASKDKRIAFVTGHPEYDAQTLAQEFFRDVEAGLDPDVPYNYFPHNDPQNTPRASWRSHGNLLFTNWLNYYVYQITPYDLRHMNPTLD train_WT_idx002204 train +isocitrate NCCCO MPIRVPDELPAVNFLREENVFVMTTSRASGQEIRPLKVLILNLMPKKIETENQFLRLLSNSPLQVDIQLLRIDSRESRNTPAEHLNNFYCNFEDIQDQNFDGLIVTGAPLGLVEFNDVAYWPQIKQVLEWSKDHVTSTLFVCWAVQAALNILYGIPKQTRTEKLSGVYEHHILHPHALLTRGFDDSFLAPHSRYADFPAALIRDYTDLEILAETEEGDAYLFASKDKRIAFVTGHPEYDAQTLAQEFFRDVEAGLDPDVPYNYFPHNDPQNTPRASWRSHGNLLFTNWLNYYVYQITPYDLRHMNPTLD train_WT_idx002205 train +nadp+ N[C@@H](CO)C(=O)O MPIRVPDELPAVNFLREENVFVMTTSRASGQEIRPLKVLILNLMPKKIETENQFLRLLSNSPLQVDIQLLRIDSRESRNTPAEHLNNFYCNFEDIQDQNFDGLIVTGAPLGLVEFNDVAYWPQIKQVLEWSKDHVTSTLFVCWAVQAALNILYGIPKQTRTEKLSGVYEHHILHPHALLTRGFDDSFLAPHSRYADFPAALIRDYTDLEILAETEEGDAYLFASKDKRIAFVTGHPEYDAQTLAQEFFRDVEAGLDPDVPYNYFPHNDPQNTPRASWRSHGNLLFTNWLNYYVYQITPYDLRHMNPTLD train_WT_idx002206 train +2-oxoglutarate CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CCCCCC(=O)O MNDRFRRELQVIEEQGLTRKLRLFSTGNESEVVMNGKKFLLFSSNNYLGLATDSRLKKKATEGISKYGTGAGGSRLTTGNFDIHEQLESEIADFKKTEAAIVFSSGYLANVGVISSVMKAGDTIFSDAWNHASIIDGCRLSKAKTIVYEHADMVDLERKLRQSHGDGLKFIVTDGVFSMDGDIAPLPKIVELAKEYKAYIMIDDAHATGVLGNDGCGTADYFGLKDEIDFTVGTLSKAIGAEGGFVSTSSIAKNYLLNNARSFIFQTALSPSAIEAAREGISIIQNEPERRKQLLKNAQYLRLKLEESGFVMKEGETPIISLIIGGSHEAMQFSAKLLDEGVFIPAIRPPTVPKGSSRLRITVMATHTIEQLDMVISKIKKIGKEMGIV train_WT_idx002207 train +nadph C[C@H](N)C(=O)O MNDRFRRELQVIEEQGLTRKLRLFSTGNESEVVMNGKKFLLFSSNNYLGLATDSRLKKKATEGISKYGTGAGGSRLTTGNFDIHEQLESEIADFKKTEAAIVFSSGYLANVGVISSVMKAGDTIFSDAWNHASIIDGCRLSKAKTIVYEHADMVDLERKLRQSHGDGLKFIVTDGVFSMDGDIAPLPKIVELAKEYKAYIMIDDAHATGVLGNDGCGTADYFGLKDEIDFTVGTLSKAIGAEGGFVSTSSIAKNYLLNNARSFIFQTALSPSAIEAAREGISIIQNEPERRKQLLKNAQYLRLKLEESGFVMKEGETPIISLIIGGSHEAMQFSAKLLDEGVFIPAIRPPTVPKGSSRLRITVMATHTIEQLDMVISKIKKIGKEMGIV train_WT_idx002208 train +nadp+ CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CCCCCC(=O)O MSWQEKINAALDARRAADALRRRYPVAQGAGRWLVADDRQYLNFSSNDYLGLSHHPQIIRAWQQGAEQFGIGSGGSGHVSGYSVVHQALEEELAEWLGYSRALLFISGFAANQAVIAAMMAKEDRIAADRLSHASLLEAASLSPSQLRRFAHNDVTHLARLLASPCPGQQMVVTEGVFSMDGDSAPLAEIQQVTQQHNGWLMVDDAHGTGVIGEQGRGSCWLQKVKPELLVVTFGKGFGVSGAAVLCSSTVADYLLQFARHLIYSTSMPPAQAQALRASLAVIRSDEGDARREKLAALITRFRAGVQDLPFTLADSCSAIQPLIVGDNSRALQLAEKLRQQGCWVTAIRPPTVPAGTARLRLTLTAAHEMQDIDRLLEVLHGNG train_WT_idx002209 train +nadp+ CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MVTKHQIEEDHLDGATTDPEVKRVKLENNVEEIQPEQAETNKQEGTDKENKGKFEKETERIGGSEVVTDVEKGIVKFEFDGVEYTFKERPSVVEENEGKIEFRVVNNDNTKENMMVLTGLKNIFQKQLPKMPKEYIARLVYDRSHLSMAVIRKPLTVVGGITYRPFDKREFAEIVFCAISSTEQVRGYGAHLMNHLKDYVRNTSNIKYFLTYADNYAIGYFKKQGFTKEITLDKSIWMGYIKDYEGGTLMQCSMLPRIRYLDAGKILLLQEAALRRKIRTISKSHIVRPGLEQFKDLNNIKPIDPMTIPGLKEAGWTPEMDALAQRPKRGPHDAAIQNILTELQNHAAAWPFLQPVNKEEVPDYYDFIKEPMDLSTMEIKLESNKYQKMEDFIYDARLVFNNCRMYNGENTSYYKYANRLEKFFNNKVKEIPEYSHLID train_WT_idx002210 train +nad+ NCCCNCCCCNCCCN MISSFEVRKATIDDYFELRNLICDVTRCTETLSREQAEERFRYNTYHPYCLVDTENGRIVGYAGFYIIPHLGRKNDSRIEHVIISKEYRNRGLGRLLCKQIIEDAKNKFNCGRIDLTVESHIAKKLYSSLEFEKVNTEVMRNSFLDLTPKSD train_WT_idx002211 train +nad+ CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MGLRTAKKRGLGGGGKWKREEGGGTRGRREVRPACFLQSGGRGDPGDVGGPAGNPGCSPHPRAATRPPPLPAHTPAHTPEWCGAASAEAAEPRRAGPHLCIPAPGLTKTPILEKVPRKMAAKTPSSEESGLPKLPVPPLQQTLATYLQCMRHLVSEEQFRKSQAIVQQFGAPGGLGETLQQKLLERQEKTANWVSEYWLNDMYLNNRLALPVNSSPAVIFARQHFPGTDDQLRFAASLISGVLSYKALLDSHSIPTDCAKGQLSGQPLCMKQYYGLFSSYRLPGHTQDTLVAQNSSIMPEPEHVIVACCNQFFVLDVVINFRRLSEGDLFTQLRKIVKMASNEDERLPPIGLLTSDGRSEWAEARTVLVKDSTNRDSLDMIERCICLVCLDAPGGVELSDTHRALQLLHGGGYSKNGANRWYDKSLQFVVGRDGTCGVVCEHSPFDGIVLVQCTEHLLKHVTQSSRKLIRADSVSELPAPRRLRWKCSPEIQGHLASSAEKLQRIVKNLDFIVYKFDNYGKTFIKKQKCSPDAFIQVALQLAFYRLHRRLVPTYESASIRRFQEGRVDNIRSATPEALAFVRAVTDHKAAVPASEKLLLLKDAIRAQTAYTVMAITGMAIDNHLLALRELARAMCKELPEMFMDETYLMSNRFVLSTSQVPTTTEMFCCYGPVVPNGYGACYNPQPETILFCISSFHSCKETSSSKFAKAVEESLIDMRDLCSLLPPTESKPLATKEKATRPSQGHQP train_WT_idx002212 train +nadp+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MLSRSRCVSRAFSRSLSAFQKGNCPLGRRSLPGVSLCQGPGYPNSRKVVINNSVFSVRFFRTTAVCKDDLVTVKTPAFAESVTEGDVRWEKAVGDTVAEDEVVCEIETDKTSVQVPSPANGVIEALLVPDGGKVEGGTPLFTLRKTGAAPAKAKPAEAPAAAAPKAEPTAAAVPPPAAPIPTQMPPVPSPSQPPSGKPVSAVKPTVAPPLAEPGAGKGLRSEHREKMNRMRQRIAQRLKEAQNTCAMLTTFNEIDMSNIQEMRARHKEAFLKKHNLKLGFMSAFVKASAFALQEQPVVNAVIDDTTKEVVYRDYIDISVAVATPRGLVVPVIRNVEAMNFADIERTITELGEKARKNELAIEDMDGGTFTISNGGVFGSLFGTPIINPPQSAILGMHGIFDRPVAIGGKVEVRPMMYVALTYDHRLIDGREAVTFLRKIKAAVEDPRVLLLDL train_WT_idx002213 train +nadp+ CC(=O)OP(=O)(O)O MVTFLEKISERAKKLNKTIALPETEDIRTLQAAAKILERGIADIVLVGNEADIKALAGDLDLSKAKIVDPKTYEKKDEYINAFYELRKHKGITLENAAEIMSDYVYFAVMMAKLGEVDGVVSGAAHSSSDTLRPAVQIVKTAKGAALASAFFIISVPDCEYGSDGTFLFADSGMVEMPSVEDVANIAVISAKTFELLVQDVPKVAMLSYSTKGSAKSKLTEATIASTKLAQELAPDIAIDGELQVDAAIVPKVAASKAPGSPVAGKANVFIFPDLNCGNIAYKIAQRLAKAEAYGPITQGLAKPINDLSRGCSDEDIVGAVAITCVQAAAQDK train_WT_idx002214 train +nadp+ CC(=O)OP(=O)(O)O MSRIIMLIPTGTSVGLTSVSLGVIRAMERKGVRLSVFKPIAQPRTGGDAPDQTTTIVRANSSTTTAAEPLKMSYVEGLLSSNQKDVLMEEIVANYHANTKDAEVVLVEGLVPTRKHQFAQSLNYEIAKTLNAEIVFVMSQGTDTPEQLKERIELTRNSFGGAKNTNITGVIVNKLNAPVDEQGRTRPDLSEIFDDSSKAKVNNVDPAKLQESSPLPVLGAVPWSFDLIATRAIDMARHLNATIINEGDINTRRVKSVTFCARSIPHMLEHFRAGSLLVTSADRPDVLVAACLAAMNGVEIGALLLTGGYEMDARISKLCERAFATGLPVFMVNTNTWQTSLSLQSFNLEVPVDDHERIEKVQEYVANYINADWIESLTATSERSRRLSPPAFRYQLTELARKAGKRIVLPEGDEPRTVKAAAICAERGIATCVLLGNPAEINRVAASQGVELGAGIEIVDPEVVRESYVGRLVELRKNKGMTETVAREQLEDNVVLGTLMLEQDEVDGLVSGAVHTTANTIRPPLQLIKTAPGSSLVSSVFFMLLPEQVYVYGDCAINPDPTAEQLAEIAIQSADSAAAFGIEPRVAMLSYSTGTSGAGSDVEKVREATRLAQEKRPDLMIDGPLQYDAAVMADVAKSKAPNSPVAGRATVFIFPDLNTGNTTYKAVQRSADLISIGPMLQGMRKPVNDLSRGALVDDIVYTIALTAIQSAQQQ train_WT_idx002215 train +nadp+ CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MSRIIMLIPTGTSVGLTSVSLGVIRAMERKGVRLSVFKPIAQPRTGGDAPDQTTTIVRANSSTTTAAEPLKMSYVEGLLSSNQKDVLMEEIVANYHANTKDAEVVLVEGLVPTRKHQFAQSLNYEIAKTLNAEIVFVMSQGTDTPEQLKERIELTRNSFGGAKNTNITGVIVNKLNAPVDEQGRTRPDLSEIFDDSSKAKVNNVDPAKLQESSPLPVLGAVPWSFDLIATRAIDMARHLNATIINEGDINTRRVKSVTFCARSIPHMLEHFRAGSLLVTSADRPDVLVAACLAAMNGVEIGALLLTGGYEMDARISKLCERAFATGLPVFMVNTNTWQTSLSLQSFNLEVPVDDHERIEKVQEYVANYINADWIESLTATSERSRRLSPPAFRYQLTELARKAGKRIVLPEGDEPRTVKAAAICAERGIATCVLLGNPAEINRVAASQGVELGAGIEIVDPEVVRESYVGRLVELRKNKGMTETVAREQLEDNVVLGTLMLEQDEVDGLVSGAVHTTANTIRPPLQLIKTAPGSSLVSSVFFMLLPEQVYVYGDCAINPDPTAEQLAEIAIQSADSAAAFGIEPRVAMLSYSTGTSGAGSDVEKVREATRLAQEKRPDLMIDGPLQYDAAVMADVAKSKAPNSPVAGRATVFIFPDLNTGNTTYKAVQRSADLISIGPMLQGMRKPVNDLSRGALVDDIVYTIALTAIQSAQQQ train_WT_idx002216 train +nadp+ NCCc1c[nH]c2ccccc12 MSTPSVHCLKPSPLHLPSGIPGSPGRQRRHTLPANEFRCLTPEDAAGVFEIEREAFISVSGNCPLNLDEVQHFLTLCPELSLGWFVEGRLVAFIIGSLWDEERLTQESLALHRPRGHSAHLHALAVHRSFRQQGKGSVLLWRYLHHVGAQPAVRRAVLMCEDALVPFYQRFGFHPAGPCAIVVGSLTFTEMHCSLRGHAALRRNSDR train_WT_idx002217 train +nadp+ NCCc1c[nH]c2ccc(O)cc12 MSTPSVHCLKPSPLHLPSGIPGSPGRQRRHTLPANEFRCLTPEDAAGVFEIEREAFISVSGNCPLNLDEVQHFLTLCPELSLGWFVEGRLVAFIIGSLWDEERLTQESLALHRPRGHSAHLHALAVHRSFRQQGKGSVLLWRYLHHVGAQPAVRRAVLMCEDALVPFYQRFGFHPAGPCAIVVGSLTFTEMHCSLRGHAALRRNSDR train_WT_idx002218 train +nadp+ CC(=O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MSTPSIVIASARTAVGSFNGAFANTPAHELGATVISAVLERAGVAAGEVNEVILGQVLPAGEGQNPARQAAMKAGVPQEATAWGMNQLCGSGLRAVALGMQQIATGDASIIVAGGMESMSMAPHCAHLAGGVKMGDFKMIDTMIKDGLTDAFYGYHMGTTAENVAKQWQLSRDEQDAFAVASQNKAEAAQKDGRFKDEIVPFIVKGRKGDITVDADEYIRHGATLDSMAKLRPAFDKEGTVTAGNASGLNDGAAAALLMSEAEASRRGIQPLGRIVSWATVGVDPKVMGTGPIPASRKALERAGWKIGDLDLVEANEAFAAQACAVNKDLGWDPSIVNVNGGAIAIGHPIGASGARILNTLLFEMKRRGARKGLATLCIGGGMGVAMCIESL train_WT_idx002221 train +nadp+ [Cl-].[K+] MAVLAALLRSGARSRSPLLRRLVQEIRYVERSYVSKPTLKEVVIVSATRTPIGSFLGSLSLLPATKLGSIAIQGAIEKAGIPKEEVKEAYMGNVLQGGEGQAPTRQAVLGAGLPISTPCTTINKVCASGMKAIMMASQSLMCGHQDVMVAGGMESMSNVPYVMNRGSTPYGGVKLEDLIVKDGLTDVYNKIHMGSCAENTAKKLNIARNEQDAYAINSYTRSKAAWEAGKFGNEVIPVTVTVKGQPDVVVKEDEEYKRVDFSKVPKLKTVFQKENGTVTAANASTLNDGAAALVLMTADAAKRLNVTPLARIVAFADAAVEPIDFPIAPVYAASMVLKDVGLKKEDIAMWEVNEAFSLVVLANIKMLEIDPQKVNINGGAVSLGHPIGMSGARIVGHLTHALKQGEYGLASICNGGGGASAMLIQKL train_WT_idx002222 train +nadp+ CC(=O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MAVLAALLRSGARSRSPLLRRLVQEIRYVERSYVSKPTLKEVVIVSATRTPIGSFLGSLSLLPATKLGSIAIQGAIEKAGIPKEEVKEAYMGNVLQGGEGQAPTRQAVLGAGLPISTPCTTINKVCASGMKAIMMASQSLMCGHQDVMVAGGMESMSNVPYVMNRGSTPYGGVKLEDLIVKDGLTDVYNKIHMGSCAENTAKKLNIARNEQDAYAINSYTRSKAAWEAGKFGNEVIPVTVTVKGQPDVVVKEDEEYKRVDFSKVPKLKTVFQKENGTVTAANASTLNDGAAALVLMTADAAKRLNVTPLARIVAFADAAVEPIDFPIAPVYAASMVLKDVGLKKEDIAMWEVNEAFSLVVLANIKMLEIDPQKVNINGGAVSLGHPIGMSGARIVGHLTHALKQGEYGLASICNGGGGASAMLIQKL train_WT_idx002223 train +nadp+ CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS MAVLAALLRSGARSRSPLLRRLVQEIRYVERSYVSKPTLKEVVIVSATRTPIGSFLGSLSLLPATKLGSIAIQGAIEKAGIPKEEVKEAYMGNVLQGGEGQAPTRQAVLGAGLPISTPCTTINKVCASGMKAIMMASQSLMCGHQDVMVAGGMESMSNVPYVMNRGSTPYGGVKLEDLIVKDGLTDVYNKIHMGSCAENTAKKLNIARNEQDAYAINSYTRSKAAWEAGKFGNEVIPVTVTVKGQPDVVVKEDEEYKRVDFSKVPKLKTVFQKENGTVTAANASTLNDGAAALVLMTADAAKRLNVTPLARIVAFADAAVEPIDFPIAPVYAASMVLKDVGLKKEDIAMWEVNEAFSLVVLANIKMLEIDPQKVNINGGAVSLGHPIGMSGARIVGHLTHALKQGEYGLASICNGGGGASAMLIQKL train_WT_idx002224 train +nadp+ NCC(O)=NCC(O)=NCC(=O)O MTDKAFTEHQFWSTQPVRQPGAPDADKVGFIMESSLDAVPAEPYSLPSTFEWWSPDVANPEDLRGVHELLRDNYVEDSESMFRFNYSEEFLRWALMPPGYHQSWHVGVRLKSNKSVLGFVAGVPITMRLGTPKMVLEKREHGEDGGEEVINDYLEPQTICEINFLCVHKKLRQRRLGPILIKEVTRRVNLMNIWHAVYTSGTLLPTPFAKGHYFHRSLNSQKLVDVKFSGIPPHYKRFQNPVAVMERLYRLPDKTKTRGLRLMEPADVPQVTQLLLKRLASFDVAPVFNEEEVAHYFLPREGVVFSYVVESPVGPGKDEENAGKASKGTPTGTKCVTGGCEKVITDFFSFYSLPSTIIGNSNHSLLKVAYVYYTAATSVSITQLVNDLLIIVKLNGFDVCNVVDIYDNGTYLKELKFSPGDGNLYYYFYNWSYPSIPANEVGLVMV train_WT_idx002225 train +nadp+ CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(O)=N[C@@H](CCCCN)C(O)=N[C@H](C)C(O)=N[C@H](C)C(=O)O)C(=O)O MPVLNLNDPQAVERYEEFMRQSPYGQVTQDLGWAKVKNNWEPVDVYLEDDQGAIIAAMSMLLGDTPTDKKFAYASKGPVMDVTDVDLLDRLVDEAVKALDGRAYVLRFDPEVAYSDEFNTTLQDHGYVTRNRNVADAGMHATIQPRLNMVLDLTKFPDAKTTLDLYPSKTKSKIKRPFRDGVEVHSGNSATELDEFFKTYTTMAERHGITHRPIEYFQRMQAAFDADTMRIFVAEREGKLLSTGIALKYGRKIWYMYAGSMDGNTYYAPYAVQSEMIQWALDTNTDLYDLGGIESESTDDSLYVFKHVFVKDAPREYIGEIDKVLDPEVYAELVKD train_WT_idx002226 train +nadp+ CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MADTKAKLTLNGDTAVELDVLKGTLGQDVIDIRTLGSKGVFTFDPGFTSTASCESKITFIDGDEGILLHRGFPIDQLATDSNYLEVCYILLNGEKPTQEQYDEFKTTVTRHTMIHEQITRLFHAFRRDSHPMAVMCGITGALAAFYHDSLDVNNPRHREIAAFRLLSKMPTMAAMCYKYSIGQPFVYPRNDLSYAGNFLNMMFSTPCEPYEVNPILERAMDRILILHADHEQNASTSTVRTAGSSGANPFACIAAGIASLWGPAHGGANEAALKMLEEISSVKHIPEFVRRAKDKNDSFRLMGFGHRVYKNYDPRATVMRETCHEVLKELGTKDDLLEVAMELENIALNDPYFIEKKLYPNVDFYSGIILKAMGIPSSMFTVIFAMARTVGWIAHWSEMHSDGMKIARPRQLYTGYEKRDFKSDIKR train_WT_idx002227 train +nadp+ CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MSAILSTTSKSFLSRGSTRQCQNMQKALFALLNARHYSSASEQTLKERFAEIIPAKAEEIKKFKKEHGKTVIGEVLLEQAYGGMRGIKGLVWEGSVLDPEEGIRFRGRTIPEIQRELPKAEGSTEPLPEALFWLLLTGEIPTDAQVKALSADLAARSEIPEHVIQLLDSLPKDLHPMAQFSIAVTALESESKFAKAYAQGVSKKEYWSYTFEDSLDLLGKLPVIASKIYRNVFKDGKITSTDPNADYGKNLAQLLGYENKDFIDLMRLYLTIHSDHEGGNVSAHTTHLVGSALSSPYLSLAAGLNGLAGPLHGRANQEVLEWLFKLREEVKGDYSKETIEKYLWDTLNAGRVVPGYGHAVLRKTDPRYTAQREFALKHFPDYELFKLVSTIYEVAPGVLTKHGKTKNPWPNVDSHSGVLLQYYGLTEASFYTVLFGVARAIGVLPQLIIDRAVGAPIERPKSFSTEKYKELVKKIESKN train_WT_idx002229 train +nadp+ CCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MVQRLLPGAHICRRSFNSSAIIKSSALTLKEALENVIPKKRDAVKKLKACYGSTFVGPITISSVLGGMRGNQSMFWQGTSLDPEHGIKFQGLTIEECQNRLPNTGIDGDNFLPESMLWLLMTGGVPTFQQAASFRKELAIRGRKLPHYTEKVLSSLPKDMHPMTQLAIGLASMNKGSLFATNYQKGLIGKMEFWKDTLEDSLNLIASLPLLTGRIYSNITNEGHPLGQYSEEVDWCTNICSLLGMTNGTNSSNTCNLTSQQSLDFINLMRLYTGIHVDHEGGNVSAHTTHLVGSALSDPYLSYSSGIMGLAGPLHGLAAQEVVRFLIEMNSNISSIAREQEIKDYLWKILNSNRVIPGYGHAVLRKPDPRFTAMLEFAQKRPIEFENDKNVLLMQKLAEIAPKVLLEHGKSKNPFPNVDSASGILFYHYGIRELLFFTVIFGCSRAMGPLTQLVWDRILGLPIERPKSLNLEGLEALTKASNVNKL train_WT_idx002231 train +nadp+ O=C(O)CC(=O)C(=O)O MALLTAAARLLGAKNSSCLVLAARHASASSTNLKDILSNLIPKEQARVKTFRQQHGKTVVGQITVDMMYGGMRGMKGLVYETSVLDPDEGIRFRGYSIPECQKLLPKAKGGEEPLPEGLFWLLVTGQMPTEEQVSWLSQEWAKRAALPSHVVTMLDNFPTNLHPMSQLSAAITALNSESNFARAYAEGINRTKYWELIYEDCMDLIAKLPCVAAKIYRNLYREGSSIGAIDSKLDWSHNFTNMLCYTEPQFTELMRLYLTIHSDHDGGNVSAHTSHLVGSALSDTYLSFAAAMNGLAGPLHGLANQEVLVWLTQLQKEVGKDVSDEKLRDYIWNTLNSGRVVPGYGHAVLRKTDPRYSCQREFALKHLPKDPMFKLVAQLYKIVPNILLEQGKAKNPWPNVDAHSGVLLQYYGMTEMNYYTVLFGVSRALGVLAQLIWSRALGFPLERPKSMSTDGLMKFVDSKSG train_WT_idx002232 train +isocitrate CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MALLTAAARLLGAKNSSCLVLAARHASASSTNLKDILSNLIPKEQARVKTFRQQHGKTVVGQITVDMMYGGMRGMKGLVYETSVLDPDEGIRFRGYSIPECQKLLPKAKGGEEPLPEGLFWLLVTGQMPTEEQVSWLSQEWAKRAALPSHVVTMLDNFPTNLHPMSQLSAAITALNSESNFARAYAEGINRTKYWELIYEDCMDLIAKLPCVAAKIYRNLYREGSSIGAIDSKLDWSHNFTNMLCYTEPQFTELMRLYLTIHSDHDGGNVSAHTSHLVGSALSDTYLSFAAAMNGLAGPLHGLANQEVLVWLTQLQKEVGKDVSDEKLRDYIWNTLNSGRVVPGYGHAVLRKTDPRYSCQREFALKHLPKDPMFKLVAQLYKIVPNILLEQGKAKNPWPNVDAHSGVLLQYYGMTEMNYYTVLFGVSRALGVLAQLIWSRALGFPLERPKSMSTDGLMKFVDSKSG train_WT_idx002233 train +isocitrate O=C(O)CC(=O)C(=O)O MSENNEFQSVTESTTAPTTSNPYGPNPADYLSNVKNFQLIDSTLREGEQFANAFFDTEKKIEIARALDDFGVDYIELTSPVASEQSRKDCEAICKLGLKAKILTHIRCHMDDARVAVETGVDGVDVVIGTSKFLRQYSHGKDMNYIAKSAVEVIEFVKSKGIEIRFSSEDSFRSDLVDLLNIYKTVDKIGVNRVGIADTVGCANPRQVYELIRTLKSVVSCDIECHFHNDTGCAIANAYTALEGGARLIDVSVLGIGERNGITPLGGLMARMIVAAPDYVRSKYKLHKIRDIENLVADAVEVNIPFNNPITGFCAFTHKAGIHAKAILANPSTYEILDPHDFGMKRYIHFANRLTGWNAIKSRVDQLNLNLTDDQIKEVTAKIKKLGDVRPLNIDDVDSIIKDFHAELSTPLLKPVNKGTDDDNIDISNGHVSKKAKVTK train_WT_idx002234 train +isocitrate O=C(O)CC(=O)C(=O)O MSEATGKKAVLHLDGKEIELPIYSGTLGPDVIDVKDVLASGHFTFDPGFMATASCESKITFIDGDKGILLHRGYPIDQLATQADYLETCYLLLNGELPTAEQKVEFDAKVRAHTMVHDQVSRFFNGFRRDAHPMAIMVGVVGALSAFYHNNLDIEDINHREITAIRLIAKIPTLAAWSYKYTVGQPFIYPRNDLNYAENFLHMMFATPADRDYKVNPVLARAMDRIFTLHADHEQNASTSTVRLAGSTGANPYACISAGISALWGPAHGGANEAVLKMLDEIGSVENVAEFMEKVKRKEVKLMGFGHRVYKNFDPRAKVMKQTCDEVLEALGINDPQLALAMELERIALNDPYFVERKLYPNVDFYSGIILKAIGIPTEMFTVIFALARTVGWISHWLEMHSGPYKIGRPRQLYTGEVQRDIKR train_WT_idx002236 train +isocitrate O=C(O)CC(=O)C(=O)O MADTKAKLTLNGDTAVELDVLKGTLGQDVIDIRTLGSKGVFTFDPGFTSTASCESKITFIDGDEGILLHRGFPIDQLATDSNYLEVCYILLNGEKPTQEQYDEFKTTVTRHTMIHEQITRLFHAFRRDSHPMAVMCGITGALAAFYHDSLDVNNPRHREIAAFRLLSKMPTMAAMCYKYSIGQPFVYPRNDLSYAGNFLNMMFSTPCEPYEVNPILERAMDRILILHADHEQNASTSTVRTAGSSGANPFACIAAGIASLWGPAHGGANEAALKMLEEISSVKHIPEFVRRAKDKNDSFRLMGFGHRVYKNYDPRATVMRETCHEVLKELGTKDDLLEVAMELENIALNDPYFIEKKLYPNVDFYSGIILKAMGIPSSMFTVIFAMARTVGWIAHWSEMHSDGMKIARPRQLYTGYEKRDFKSDIKR train_WT_idx002237 train +isocitrate CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS MKLKERLAELIPQWRAEVAEIRKKYGNRKTMDCTIGHAYGGMRGLKALVCDTSEVFPDEGVKFRGYTIPELREGPHKLPTAEGGFEPLPEGLWYLLLTGELPTEEDVKEISAEFTKRMQNVPQYVFDVLRAMPVDTHPMTMFAAGILAMQRESVFAKRYEEGMRREEHWEAMLEDSLNMLAALPVIAAYIYRRKYKGDTHIAPDPNLDWSANLAHMMGFDDFEVYELFRLYMFLHSDHEGGNVSAHTNLLVNSAYSDIYRSFSAAMNGLAGPLHGLANQEVLRWIQMLYKKFGGVPTKEQLERFAWDTLNSGQVIPGYGHAVLRVTDPRYVAQRDFALKHLPDDELFKIVSLCYEVIPEVLKKHGKAKNPWPNVDAHSGVLLWHYGIREYDFYTVLFGVSRALGCTAQAILVRGYMLPIERPKSITTRWVKEVAESLPVAGS train_WT_idx002238 train +isocitrate O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-] MKLKERLAELIPQWRAEVAEIRKKYGNRKTMDCTIGHAYGGMRGLKALVCDTSEVFPDEGVKFRGYTIPELREGPHKLPTAEGGFEPLPEGLWYLLLTGELPTEEDVKEISAEFTKRMQNVPQYVFDVLRAMPVDTHPMTMFAAGILAMQRESVFAKRYEEGMRREEHWEAMLEDSLNMLAALPVIAAYIYRRKYKGDTHIAPDPNLDWSANLAHMMGFDDFEVYELFRLYMFLHSDHEGGNVSAHTNLLVNSAYSDIYRSFSAAMNGLAGPLHGLANQEVLRWIQMLYKKFGGVPTKEQLERFAWDTLNSGQVIPGYGHAVLRVTDPRYVAQRDFALKHLPDDELFKIVSLCYEVIPEVLKKHGKAKNPWPNVDAHSGVLLWHYGIREYDFYTVLFGVSRALGCTAQAILVRGYMLPIERPKSITTRWVKEVAESLPVAGS train_WT_idx002239 train +isocitrate CCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MTEPTIHKGLAGVTADVTAISKVNSDTNSLLYRGYPVQELAAKCSFEQVAYLLWNSELPNDSELKAFVNFERSHRKLDENVKGAIDLLSTACHPMDVARTAVSVLGANHARAQDSSPEANLEKAMSLLATFPSVVAYDQRRRRGEELIEPREDLDYSANFLWMTFGEEAAPEVVEAFNVSMILYAEHSFNASTFTARVITSTLADLHSAVTGAIGALKGPLHGGANEAVMHTFEEIGIRKDESLDEAATRSKAWMVDALAQKKKVMGFGHRVYKNGDSRVPTMKSALDAMIKHYDRPEMLGLYNGLEAAMEEAKQIKPNLDYPAGPTYNLMGFDTEMFTPLFIAARITGWTAHIMEQVADNALIRPLSEYNGPEQRQVP train_WT_idx002240 train +isocitrate OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O MNIKKFAKQATVLTFTTALLAGGATQAFAKETNQKPYKETYGISHITRHDMLQIPEQQKNEKYQVPEFDSSTIKNISSAKGLDVWDSWPLQNADGTVANYHGYHIVFALAGDPKNADDTSIYMFYQKVGETSIDSWKNAGRVFKDSDKFDANDSILKDQTQEWSGSATFTSDGKIRLFYTDFSGKHYGKQTLTTAQVNVSASDSSLNINGVEDYKSIFDGDGKTYQNVQQFIDEGNYSSGDNHTLRDPHYVEDKGHKYLVFEANTGTEDGYQGEESLFNKAYYGKSTSFFRQESQKLLQSDKKRTAELANGALGMIELNDDYTLKKVMKPLIASNTVTDEIERANVFKMNGKWYLFTDSRGSKMTIDGITSNDIYMLGYVSNSLTGPYKPLNKTGLVLKMDLDPNDVTFTYSHFAVPQAKGNNVVITSYMTNRGFYADKQSTFAPSFLLNIKGKKTSVVKDSILEQGQLTVNK train_WT_idx002243 train +isocitrate OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O MAHVRRKVATLNMALAGSLLMVLGAQSALAQGNFSRQEAARMAHRPGVMPRGGPLFPGRSLAGVPGFPLPSIHTQQAYDPQSDFTARWTRADALQIKAHSDATVAAGQNSLPAQLTMPNIPADFPVINPDVWVWDTWTLIDKHADQFSYNGWEVIFCLTADPNAGYGFDDRHVHARIGFFYRRAGIPASRRPVNGGWTYGGHLFPDGASAQVYAGQTYTNQAEWSGSSRLMQIHGNTVSVFYTDVAFNRDANANNITPPQAIITQTLGRIHADFNHVWFTGFTAHTPLLQPDGVLYQNGAQNEFFNFRDPFTFEDPKHPGVNYMVFEGNTAGQRGVANCTEADLGFRPNDPNAETLQEVLDSGAYYQKANIGLAIATDSTLSKWKFLSPLISANCVNDQTERPQVYLHNGKYYIFTISHRTTFAAGVDGPDGVYGFVGDGIRSDFQPMNYGSGLTMGNPTDLNTAAGTDFDPSPDQNPRAFQSYSHYVMPGGLVESFIDTVENRRGGTLAPTVRVRIAQNASAVDLRYGNGGLGGYGDIPANRADVNIAGFIQDLFGQPTSGLAAQASTNNAQVLAQVRQFLNQ train_WT_idx002244 train +isocitrate COc1cc(/C=C/C=O)ccc1O MKITKPHVAMFASPGMGHIIPVIELGKRLAGSHGFDVTIFVLETDAASAQSQFLNSPGCDAALVDIVGLPTPDISGLVDPSAFFGIKLLVMMRETIPTIRSKIEEMQHKPTALIVDLFGLDAIPLGGEFNMLTYIFIASNARFLAVALFFPTLDKDMEEEHIIKKQPMVMPGCEPVRFEDTLETFLDPNSQLYREFVPFGSVFPTCDGIIVNTWDDMEPKTLKSLQDPKLLGRIAGVPVYPIGPLSRPVDPSKTNHPVLDWLNKQPDESVLYISFGSGGSLSAKQLTELAWGLEMSQQRFVWVVRPPVDGSACSAYLSANSGKIRDGTPDYLPEGFVSRTHERGFMVSSWAPQAEILAHQAVGGFLTHCGWNSILESVVGGVPMIAWPLFAEQMMNATLLNEELGVAVRSKKLPSEGVITRAEIEALVRKIMVEEEGAEMRKKIKKLKETAAESLSCDGGVAHESLSRIADESEHLLERVRCMARGA train_WT_idx002245 train +2-oxoglutarate O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MKITKPHVAMFASPGMGHIIPVIELGKRLAGSHGFDVTIFVLETDAASAQSQFLNSPGCDAALVDIVGLPTPDISGLVDPSAFFGIKLLVMMRETIPTIRSKIEEMQHKPTALIVDLFGLDAIPLGGEFNMLTYIFIASNARFLAVALFFPTLDKDMEEEHIIKKQPMVMPGCEPVRFEDTLETFLDPNSQLYREFVPFGSVFPTCDGIIVNTWDDMEPKTLKSLQDPKLLGRIAGVPVYPIGPLSRPVDPSKTNHPVLDWLNKQPDESVLYISFGSGGSLSAKQLTELAWGLEMSQQRFVWVVRPPVDGSACSAYLSANSGKIRDGTPDYLPEGFVSRTHERGFMVSSWAPQAEILAHQAVGGFLTHCGWNSILESVVGGVPMIAWPLFAEQMMNATLLNEELGVAVRSKKLPSEGVITRAEIEALVRKIMVEEEGAEMRKKIKKLKETAAESLSCDGGVAHESLSRIADESEHLLERVRCMARGA train_WT_idx002246 train +nad+ O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MAERVLTRVHSLRERVDATLAAHRNEILLFLSRIESHGKGILKPHELLAEFDAIRQDDKNKLNEHAFEELLKSTQEAIVLPPWVALAIRLRPGVWEYIRVNVNALVVEELSVPEYLQFKEELVDGASNGNFVLELDFEPFTASFPKPTLTKSIGNGVEFLNRHLSAKMFHDKESMTPLLEFLRAHHYKGKTMMLNDRIQNSNTLQNVLRKAEEYLIMLPPETPYFEFEHKFQEIGLEKGWGDTAERVLEMVCMLLDLLEAPDSCTLEKFLGRIPMVFNVVILSPHGYFAQENVLGYPDTGGQVVYILDQVPALEREMLKRIKEQGLDIIPRILIVTRLLPDAVGTTCGQRIEKVYGAEHSHILRVPFRTEKGIVRKWISRFEVWPYMETFIEDVAKEISAELQAKPDLIIGNYSEGNLAASLLAHKLGVTQCTIAHALEKTKYPDSDIYWKKFDEKYHFSSQFTADLIAMNHTDFIITSTFQEIAGSKDTVGQYESHMAFTMPGLYRVVHGINVFDPKFNIVSPGADINLYFSYSETEKRLTAFHPEIDELLYSDVENDEHLCVLKDRTKPILFTMARLDRVKNLTGLVEWYAKNPRLRGLVNLVVVGGDRRKESKDLEEQAEMKKMYELIETHNLNGQFRWISSQMNRVRNGELYRYIADTKGAFVQPAFYEAFGLTVVEAMTCGLPTFATNHGGPAEIIVHGKSGFHIDPYHGEQAADLLADFFEKCKKDPSHWETISMGGLKRIEEKYTWQIYSESLLTLAAVYGFWKHVSKLDRLEIRRYLEMFYALKYRKMAEAVPLAAE train_WT_idx002249 train +mg2+ O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MAERVLTRVHSLRERVDATLAAHRNEILLFLSRIESHGKGILKPHELLAEFDAIRQDDKNKLNEHAFEELLKSTQEAIVLPPWVALAIRLRPGVWEYIRVNVNALVVEELSVPEYLQFKEELVDGASNGNFVLELDFEPFTASFPKPTLTKSIGNGVEFLNRHLSAKMFHDKESMTPLLEFLRAHHYKGKTMMLNDRIQNSNTLQNVLRKAEEYLIMLPPETPYFEFEHKFQEIGLEKGWGDTAERVLEMVCMLLDLLEAPDSCTLEKFLGRIPMVFNVVILSPHGYFAQENVLGYPDTGGQVVYILDQVPALEREMLKRIKEQGLDIIPRILIVTRLLPDAVGTTCGQRIEKVYGAEHSHILRVPFRTEKGIVRKWISRFEVWPYMETFIEDVAKEISAELQAKPDLIIGNYSEGNLAASLLAHKLGVTQCTIAHALEKTKYPDSDIYWKKFDEKYHFSSQFTADLIAMNHTDFIITSTFQEIAGSKDTVGQYESHMAFTMPGLYRVVHGINVFDPKFNIVSPGADINLYFSYSETEKRLTAFHPEIDELLYSDVENDEHLCVLKDRTKPILFTMARLDRVKNLTGLVEWYAKNPRLRGLVNLVVVGGDRRKESKDLEEQAEMKKMYELIETHNLNGQFRWISSQMNRVRNGELYRYIADTKGAFVQPAFYEAFGLTVVEAMTCGLPTFATNHGGPAEIIVHGKSGFHIDPYHGEQAADLLADFFEKCKKDPSHWETISMGGLKRIEEKYTWQIYSESLLTLAAVYGFWKHVSKLDRLEIRRYLEMFYALKYRKMAEAVPLAAE train_WT_idx002250 train +isocitrate OCC1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O MAERVLTRVHSLRERVDATLAAHRNEILLFLSRIESHGKGILKPHELLAEFDAIRQDDKNKLNEHAFEELLKSTQEAIVLPPWVALAIRLRPGVWEYIRVNVNALVVEELSVPEYLQFKEELVDGASNGNFVLELDFEPFTASFPKPTLTKSIGNGVEFLNRHLSAKMFHDKESMTPLLEFLRAHHYKGKTMMLNDRIQNSNTLQNVLRKAEEYLIMLPPETPYFEFEHKFQEIGLEKGWGDTAERVLEMVCMLLDLLEAPDSCTLEKFLGRIPMVFNVVILSPHGYFAQENVLGYPDTGGQVVYILDQVPALEREMLKRIKEQGLDIIPRILIVTRLLPDAVGTTCGQRIEKVYGAEHSHILRVPFRTEKGIVRKWISRFEVWPYMETFIEDVAKEISAELQAKPDLIIGNYSEGNLAASLLAHKLGVTQCTIAHALEKTKYPDSDIYWKKFDEKYHFSSQFTADLIAMNHTDFIITSTFQEIAGSKDTVGQYESHMAFTMPGLYRVVHGINVFDPKFNIVSPGADINLYFSYSETEKRLTAFHPEIDELLYSDVENDEHLCVLKDRTKPILFTMARLDRVKNLTGLVEWYAKNPRLRGLVNLVVVGGDRRKESKDLEEQAEMKKMYELIETHNLNGQFRWISSQMNRVRNGELYRYIADTKGAFVQPAFYEAFGLTVVEAMTCGLPTFATNHGGPAEIIVHGKSGFHIDPYHGEQAADLLADFFEKCKKDPSHWETISMGGLKRIEEKYTWQIYSESLLTLAAVYGFWKHVSKLDRLEIRRYLEMFYALKYRKMAEAVPLAAE train_WT_idx002251 train +d-apionate O=C(O)[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O MDSKIDSKTFRVVMLPWLAYSHISRFLVFAKRLTNHNFHIYICSSQTNMQYLKNNLTSQYSKSIQLIELNLPSSSELPLQYHTTHGLPPHLTKTLSDDYQKSGPDFETILIKLNPHLVIYDFNQLWAPEVASTLHIPSIQLLSGCVALYALDAHLYTKPLDENLAKFPFPEIYPKNRDIPKGGSKYIERFVDCMRRSCEIILVRSTMELEGKYIDYLSKTLGKKVLPVGPLVQEASLLQDDHIWIMKWLDKKEESSVVFVCFGSEYILSDNEIEDIAYGLELSQVSFVWAIRAKTSALNGFIDRVGDKGLVIDKWVPQANILSHSSTGGFISHCGWSSTMESIRYGVPIIAMPMQFDQPYNARLMETVGAGIEVGRDGEGRLKREEIAAVVRKVVVEDSGESIREKAKELGEIMKKNMEAEVDGIVIENLVKLCEMNN train_WT_idx002254 train +nadp+ O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12 MKDTIVLYPNLGRGHLVSMVELGKLILTHHPSLSITILILTPPTTPSTTTTTLACDSNAQYIATVTATTPSITFHRVPLAALPFNTPFLPPHLLSLELTRHSTQNIAVALQTLAKASNLKAIVIDFMNFNDPKALTENLNNNVPTYFYYTSGASTLALLLYYPTIHPTLIEKKDTDQPLQIQIPGLSTITADDFPNECKDPLSYACQVFLQIAETMMGGAGIIVNTFEAIEEEAIRALSEDATVPPPLFCVGPVISAPYGEEDKGCLSWLNLQPSQSVVLLCFGSMGRFSRAQLKEIAIGLEKSEQRFLWVVRTELGGADDSAEELSLDELLPEGFLERTKEKGMVVRDWAPQAAILSHDSVGGFVTHCGWNSVLEAVCEGVPMVAWPLYAEQKMNRMVMVKEMKVALAVNENKDGFVSSTELGDRVRELMESDKGKEIRQRIFKMKMSAAEAMAEGGTSRASLDKLAKLWKQS train_WT_idx002255 train +nadp+ CC(O)=N[C@@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O MQTETIHNIPYVNSNLTSFIDYLEKHYIDQKIGAVISTVNPEIAFAAIKDRDYFDVLSSSNFILPDGIGVVMMSRLTNNRLQSRIAGYDVFKELLGVANKKKKRIFLYGAKKDVIKGVVSKISSEYPNIKIAGYSDGYVQDRTLVAKQIARANPDMVFVALGYPHQEKFIHNYRHLFPKAVSIGLGGSFDVFSGNVKRAPSWMIRLNLEWFYRLILNPWRWKRMLSIPKYALTVLKEEKNKKTFYPKPEKDHTKQI train_WT_idx002256 train +nadp+ OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O MKKTFKLILVLMLSLTLVFGLTAPIQAASDTAVSNVVNYSTDVIYQIVTDRFVDGNTSNNPTGDLYDPTHTSLKKYFGGDWQGIINKINDGYLTGMGVTAIWISQPVENIYAVLPDSTFGGSTSYHGYWARDFKRTNPYFGSFTDFQNLINTAHAHNIKVIIDFAPNHTSPASETDPTYAENGRLYDNGTLLGGYTNDTNGYFHHYGGTDFSSYEDGIYRNLFDLADLNQQNSTIDSYLKSAIKVWLDMGIDGIRLDAVKHMPFGWQKNFMDSILSYRPVFTFGEWFLGTNEIDVNNTYFANESGMSLLDFRFSQKVRQVFRDNTDTMYGLDSMIQSTASDYNFINDMVTFIDNHDMDRFYNGGSTRPVEQALAFTLTSRGVPAIYYGTEQYMTGNGDPYNRAMMTSFNTSTTAYNVIKKLAPLRKSNPAIAYGTTQQRWINNDVYIYERKFGNNVALVAINRNLSTSYNITGLYTALPAGTYTDVLGGLLNGNSISVASDGSVTPFTLSAGEVAVWQYVSSSNSPLIGHVGPTMTKAGQTITIDGRGFGTTSGQVLFGSTAGTIVSWDDTEVKVKVPSVTPGKYNISLKTSSGATSNTYNNINILTGNQICVRFVVNNASTVYGENVYLTGNVAELGNWDTSKAIGPMFNQVVYQYPTWYYDVSVPAGTTIQFKFIKKNGNTITWEGGSNHTYTVPSSSTGTVIVNWQQ train_WT_idx002257 train +nadp+ C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O MKKTFKLILVLMLSLTLVFGLTAPIQAASDTAVSNVVNYSTDVIYQIVTDRFVDGNTSNNPTGDLYDPTHTSLKKYFGGDWQGIINKINDGYLTGMGVTAIWISQPVENIYAVLPDSTFGGSTSYHGYWARDFKRTNPYFGSFTDFQNLINTAHAHNIKVIIDFAPNHTSPASETDPTYAENGRLYDNGTLLGGYTNDTNGYFHHYGGTDFSSYEDGIYRNLFDLADLNQQNSTIDSYLKSAIKVWLDMGIDGIRLDAVKHMPFGWQKNFMDSILSYRPVFTFGEWFLGTNEIDVNNTYFANESGMSLLDFRFSQKVRQVFRDNTDTMYGLDSMIQSTASDYNFINDMVTFIDNHDMDRFYNGGSTRPVEQALAFTLTSRGVPAIYYGTEQYMTGNGDPYNRAMMTSFNTSTTAYNVIKKLAPLRKSNPAIAYGTTQQRWINNDVYIYERKFGNNVALVAINRNLSTSYNITGLYTALPAGTYTDVLGGLLNGNSISVASDGSVTPFTLSAGEVAVWQYVSSSNSPLIGHVGPTMTKAGQTITIDGRGFGTTSGQVLFGSTAGTIVSWDDTEVKVKVPSVTPGKYNISLKTSSGATSNTYNNINILTGNQICVRFVVNNASTVYGENVYLTGNVAELGNWDTSKAIGPMFNQVVYQYPTWYYDVSVPAGTTIQFKFIKKNGNTITWEGGSNHTYTVPSSSTGTVIVNWQQ train_WT_idx002258 train +nadp+ OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO MKKTFKLILVLMLSLTLVFGLTAPIQAASDTAVSNVVNYSTDVIYQIVTDRFVDGNTSNNPTGDLYDPTHTSLKKYFGGDWQGIINKINDGYLTGMGVTAIWISQPVENIYAVLPDSTFGGSTSYHGYWARDFKRTNPYFGSFTDFQNLINTAHAHNIKVIIDFAPNHTSPASETDPTYAENGRLYDNGTLLGGYTNDTNGYFHHYGGTDFSSYEDGIYRNLFDLADLNQQNSTIDSYLKSAIKVWLDMGIDGIRLDAVKHMPFGWQKNFMDSILSYRPVFTFGEWFLGTNEIDVNNTYFANESGMSLLDFRFSQKVRQVFRDNTDTMYGLDSMIQSTASDYNFINDMVTFIDNHDMDRFYNGGSTRPVEQALAFTLTSRGVPAIYYGTEQYMTGNGDPYNRAMMTSFNTSTTAYNVIKKLAPLRKSNPAIAYGTTQQRWINNDVYIYERKFGNNVALVAINRNLSTSYNITGLYTALPAGTYTDVLGGLLNGNSISVASDGSVTPFTLSAGEVAVWQYVSSSNSPLIGHVGPTMTKAGQTITIDGRGFGTTSGQVLFGSTAGTIVSWDDTEVKVKVPSVTPGKYNISLKTSSGATSNTYNNINILTGNQICVRFVVNNASTVYGENVYLTGNVAELGNWDTSKAIGPMFNQVVYQYPTWYYDVSVPAGTTIQFKFIKKNGNTITWEGGSNHTYTVPSSSTGTVIVNWQQ train_WT_idx002259 train +6-phospho-d-gluconate OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO MKKTFKLILVLMLSLTLVFGLTAPIQAASDTAVSNVVNYSTDVIYQIVTDRFVDGNTSNNPTGDLYDPTHTSLKKYFGGDWQGIINKINDGYLTGMGVTAIWISQPVENIYAVLPDSTFGGSTSYHGYWARDFKRTNPYFGSFTDFQNLINTAHAHNIKVIIDFAPNHTSPASETDPTYAENGRLYDNGTLLGGYTNDTNGYFHHYGGTDFSSYEDGIYRNLFDLADLNQQNSTIDSYLKSAIKVWLDMGIDGIRLDAVKHMPFGWQKNFMDSILSYRPVFTFGEWFLGTNEIDVNNTYFANESGMSLLDFRFSQKVRQVFRDNTDTMYGLDSMIQSTASDYNFINDMVTFIDNHDMDRFYNGGSTRPVEQALAFTLTSRGVPAIYYGTEQYMTGNGDPYNRAMMTSFNTSTTAYNVIKKLAPLRKSNPAIAYGTTQQRWINNDVYIYERKFGNNVALVAINRNLSTSYNITGLYTALPAGTYTDVLGGLLNGNSISVASDGSVTPFTLSAGEVAVWQYVSSSNSPLIGHVGPTMTKAGQTITIDGRGFGTTSGQVLFGSTAGTIVSWDDTEVKVKVPSVTPGKYNISLKTSSGATSNTYNNINILTGNQICVRFVVNNASTVYGENVYLTGNVAELGNWDTSKAIGPMFNQVVYQYPTWYYDVSVPAGTTIQFKFIKKNGNTITWEGGSNHTYTVPSSSTGTVIVNWQQ train_WT_idx002260 train +6-phospho-d-gluconate OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO MKKTFKLILVLMLSLTLVFGLTAPIQAASDTAVSNVVNYSTDVIYQIVTDRFVDGNTSNNPTGDLYDPTHTSLKKYFGGDWQGIINKINDGYLTGMGVTAIWISQPVENIYAVLPDSTFGGSTSYHGYWARDFKRTNPYFGSFTDFQNLINTAHAHNIKVIIDFAPNHTSPASETDPTYAENGRLYDNGTLLGGYTNDTNGYFHHYGGTDFSSYEDGIYRNLFDLADLNQQNSTIDSYLKSAIKVWLDMGIDGIRLDAVKHMPFGWQKNFMDSILSYRPVFTFGEWFLGTNEIDVNNTYFANESGMSLLDFRFSQKVRQVFRDNTDTMYGLDSMIQSTASDYNFINDMVTFIDNHDMDRFYNGGSTRPVEQALAFTLTSRGVPAIYYGTEQYMTGNGDPYNRAMMTSFNTSTTAYNVIKKLAPLRKSNPAIAYGTTQQRWINNDVYIYERKFGNNVALVAINRNLSTSYNITGLYTALPAGTYTDVLGGLLNGNSISVASDGSVTPFTLSAGEVAVWQYVSSSNSPLIGHVGPTMTKAGQTITIDGRGFGTTSGQVLFGSTAGTIVSWDDTEVKVKVPSVTPGKYNISLKTSSGATSNTYNNINILTGNQICVRFVVNNASTVYGENVYLTGNVAELGNWDTSKAIGPMFNQVVYQYPTWYYDVSVPAGTTIQFKFIKKNGNTITWEGGSNHTYTVPSSSTGTVIVNWQQ train_WT_idx002261 train +6-phospho-d-gluconate OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O MKFGYFDDKNREYVIVTPRTPYPWINYLGTEDFFSIISHMAGGYCFYKDARLRRITRFRYNNVPTDAGGRYFYIREEDGDFWSPTWMPVRRDLSFFEARHGLGYTKIAGERNGLRATITFFVPRHFTGEVHHLVLQNRTERPRRIKLFSFIEFCLWNALDDMTNFQRNYSTGEVEIEGSVIYHKTEYRERRNHYAFYSVNHSIDGFDTDRESFMGLYNGFEAPQAVVEGNPRNSVASGWAPIASHYLELEIPPLGEKELIFILGYVENPEEEKWERPGVINKKRAKEMIERFKTGEDVERALKELKEYWDELLGRIQVETHDEKLNRMVNIWNQYQCMVTFNIARSASYFESGISRGIGFRDSNQDILGFVHMIPEKARQRILDLASIQFEDGSTYHQFQPLTKKGNNEIGGGFNDDPLWLILSTSAYIKETGDWSILNEEVPFDNDPDKKATLFEHLKRSFYFTVNNLGPHGLPLIGRADWNDCLNLNCFSKNPDESFQTTVNALDGRVAESVFIAGLFVLAGKEFVEICRRLGLEDEAKEAEKHVKKMIETTLEYGWDGEWFLRAYDAFGRKVGSKECEEGKIFIEPQGMCVMAGIGVENGYAKKALDSVKEHLDTPYGLVLQQPAYSRYYIELGEISSYPPGYKENAGIFCHNNPWVAIAETVIGRGDRAFEIYRKITPAYLEDISEIHRTEPYVYAQMVAGKDAPRHGEAKNSWLTGTAAWSFVAITQYILGVRPTYDGLMVDPCIPEDWDGFKITRRFRGATYEITVKNPHHVSKGVKEIIVDGKKIEGQVLPVFNDGKVHRVEVLMG train_WT_idx002262 train +nadp+ COc1ccc2c(c1)OC(O)C(=O)N2O MAASCGGRVVVFPFPFQGHFNPVMRLARALHARGVGITVFHTAGARAPDPADYPADYRFVPVPVEVAPELMASEDIAAIVTALNAACEAPFRDRLSALLSAADGEAGEAGGRVRCVLTDVSWDAVLSAARGLGVPALGVMTASAATFRVYMAYRTLVDKGYLPVREERKDDAVAELPPYRVKDLLRHETCDLEEFADLLGRVIAAARLSSGLIFHTFPFIEAGTLGEIRDDMSVPVYAVAPLNKLVPAATASLHGEVQADRGCLRWLDAQRARSVLYVSFGSMAAMDPHEFVELAWGLADAGRPFVWVVRPNLIRGFESGALPDGVEDRVRGRGVVVSWAPQEEVLAHPAVGGFFTHCGWNSTVEAVSEGVPMICHPRHGDQYGNARYVCHVWKVGTEVAGDQLERGEIKAAIDRLMGGSEEGEGIRKRMNELKIAADKGIDESAGSDLTNLVHLINSY train_WT_idx002263 train +nadp+ O=C1C(O)Oc2ccccc2N1O MAASCGGRVVVFPFPFQGHFNPVMRLARALHARGVGITVFHTAGARAPDPADYPADYRFVPVPVEVAPELMASEDIAAIVTALNAACEAPFRDRLSALLSAADGEAGEAGGRVRCVLTDVSWDAVLSAARGLGVPALGVMTASAATFRVYMAYRTLVDKGYLPVREERKDDAVAELPPYRVKDLLRHETCDLEEFADLLGRVIAAARLSSGLIFHTFPFIEAGTLGEIRDDMSVPVYAVAPLNKLVPAATASLHGEVQADRGCLRWLDAQRARSVLYVSFGSMAAMDPHEFVELAWGLADAGRPFVWVVRPNLIRGFESGALPDGVEDRVRGRGVVVSWAPQEEVLAHPAVGGFFTHCGWNSTVEAVSEGVPMICHPRHGDQYGNARYVCHVWKVGTEVAGDQLERGEIKAAIDRLMGGSEEGEGIRKRMNELKIAADKGIDESAGSDLTNLVHLINSY train_WT_idx002264 train +nad+ O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MAASCGGRVVVFPFPFQGHFNPVMRLARALHARGVGITVFHTAGARAPDPADYPADYRFVPVPVEVAPELMASEDIAAIVTALNAACEAPFRDRLSALLSAADGEAGEAGGRVRCVLTDVSWDAVLSAARGLGVPALGVMTASAATFRVYMAYRTLVDKGYLPVREERKDDAVAELPPYRVKDLLRHETCDLEEFADLLGRVIAAARLSSGLIFHTFPFIEAGTLGEIRDDMSVPVYAVAPLNKLVPAATASLHGEVQADRGCLRWLDAQRARSVLYVSFGSMAAMDPHEFVELAWGLADAGRPFVWVVRPNLIRGFESGALPDGVEDRVRGRGVVVSWAPQEEVLAHPAVGGFFTHCGWNSTVEAVSEGVPMICHPRHGDQYGNARYVCHVWKVGTEVAGDQLERGEIKAAIDRLMGGSEEGEGIRKRMNELKIAADKGIDESAGSDLTNLVHLINSY train_WT_idx002265 train +nadp+ O=C1C(O)Oc2ccccc2N1O MASSRTGAGAGGRVVVFPFPFQGHFNPVMRLARALHARGLAITVFHSGALDPADYPADYRFVPVTVEADPKLLASEDIAAIVTTLNASCDAPFRARLSALLAAEGRDSVRCVFTDVSWNAVLTASSDLGVPALGMMTASAASLRDYMAYRTLIDKGYLPVKEERKEDPVPELPPYLVKDLLRVDTSDLEEFAELLARTVTAARRASGLIFNTFPLIETDTLAEIHKALSVPVFAVAPLNKLVPTATASLHGVVQADRGCLQWLDTQQPGSVLYVSFGSMAAMDPHEFVELAWGLADSKRPFVWVVRPNLIRGFESGALPDGVEDEVRGRGIVVAWAPQEEVLAHPAVGGFLTHNGWNSTVEAISEGVPMVCCPRHGDQFGNMRYVCDVWKVGTELVGEQLERGQVKAAIDRLFGTKEGEEIKERMKEFKIAAAKGIGIGVDVDETASPRTDLTDLVDLIKSF train_WT_idx002267 train +6-phospho-d-gluconate CC(O)=N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O MGELKGRVTIPTDSNMKEEIKSIIDRWGADALRDCDGTKLSKDIVDLGVKLYSTYLTVRSDQKWASENKDELQQLYLMSEPVIAKSEKTEIKILAGYYSEQFEIDKVHDEKEWWEVIDRTTGEVVDPSKWNFNKESEILTVEETTPYHEYTVNFLVYMIWDPTQMYNHITNDWGDKPHEMPYDCRQAKTRVHVKEALKKWIDENPEVDVVRFTTFFYHFTLCFNEVAKEKFVDWFGYSSSVSPLALEQFEKEKGYKLRPEDIVDAGYYNSTFRVPTKQYKDFIDFQCKHVSKMAKELVDLCHENGKEAMMFLGDNWIGTEPYGKYFPSIGLDAVVGSVGNGTTMRMIADIPGVKYTEGRFLPYFFPDVFNETGDPVGEARENWLQARRAILRSPLDRIGYGGYLGLAVKFPEFVEQVEKICDEFREIHETIKGTKAYVAPFKICVLNCWGKLRSWQTQQVAHALWYKEIYSYAGIVECLSGMPVEVEFISFDDILENGIPEDTGVIINAGDAYTAWSGGEYWKNPKLVSMIRKWVHNGGGFIGVGEPTAIHYENKFFQLADVLGVDKEVGFSLSTRKYNELNPHHFITEEIGEKAIDFGEGMKGVYGKGDSYQVLRMDFGNCHCLKNNFRGDTTCAVNTYGKGRSVYFAGFPYTPENCRILLRAIYWAASKEDEMKKFYVTNIDTECAAFLEVGKMAVINNTQEEKITDAYINGVKVETLTLAPMEIRWLNINK train_WT_idx002268 train +6-phospho-d-gluconate CC(O)=N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O MTSTGRFTLPSEENFAEKTKELAELWGADAIRNSDGTHLDEAVLALGKKIYNAYFPTRAHNEWITLHMDETPQVYLLTDRILAESDTVDIPLMESFFAEQLKPNRDADPHKYWEVVDRTTGEVVDSANWTLDADEDTVHVSGVAAWHEYTVSFLAYIIWDPVEMYNHLTNDWGDKEHEIPFDIYHPATRKFVFDTFEQWLKDSPQTDVVRFTTFFYQFTLLFDEKRREKVVDWFGCACTVSPRALDDFEAKYGYRLRPEDFVDGGAYNSAWRVPRKAQRDWIDFLSGFVRENVKQLADMSHAAGKEAMMFLGDQWIGTEPYKDGFDELGLDAVVGSIGDGTTTRMIADIPGVKYTEGRFLPYFFPDTFYEGNDPSIEGLDNWRKARRAILRSPISRMGYGGYLSLAAKFPKFVDTVTHIANEFRDIHDRTGGVAAEGELNVAILNSWGKMRSWMAFTVAHALPNKQTYSYYGILESLSGMRVNVRFISFDDVLAHGIDSDIDVIINGGPVDTAFTGGDVWTNPKLVETVRAWVRGGGAFVGVGEPSSAPRFQTGRFFQLADVIGVDEERYQTLSVDKYFPPVVPDHFITADVPVDPAAREAWEQAGYRIPLSGCGGGQSIKPLGGIDFGEPVLNTYPVNENVTLLRADGGQVQLATNDYGKGRGVYISGLPYSAANARLLERVLFYASHNEDKYAAWSSSNPECEVAHFPEQGLYCVINNTDQPQKTTVTLADGTTEDFDLPDSGIAWREA train_WT_idx002269 train +6-phospho-d-gluconate O=C(O)[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O MPIFKKTLIVLSFIFLISILIYLNMYLFGTSTVGIYGVILITYLVIKLGLSFLYEPFKGKPHDYKVAAVIPSYNEDAESLLETLKSVLAQTYPLSEIYIVDDGSSNTDAIQLIEEYVNREVDICRNVIVHRSLVNKGKRHAQAWAFERSDADVFLTVDSDTYIYPNALEELLKSFNDETVYAATGHLNARNRQTNLLTRLTDIRYDNAFGVERAAQSLTGNILVCSGPLSIYRREVIIPNLERYKNQTFLGLPVSIGDDRCLTNYAIDLGRTVYQSTARCDTDVPFQLKSYLKQQNRWNKSFFRESIISVKKILSNPIVALWTIFEVVMFMMLIVAIGNLLFNQAIQLDLIKLFAFLSIIFIVALCRNVHYMVKHPASFLLSPLYGILHLFVLQPLKLYSLCTIKNTEWGTRKKVTIFK train_WT_idx002270 train +6-phospho-d-gluconate CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O MPIFKKTLIVLSFIFLISILIYLNMYLFGTSTVGIYGVILITYLVIKLGLSFLYEPFKGKPHDYKVAAVIPSYNEDAESLLETLKSVLAQTYPLSEIYIVDDGSSNTDAIQLIEEYVNREVDICRNVIVHRSLVNKGKRHAQAWAFERSDADVFLTVDSDTYIYPNALEELLKSFNDETVYAATGHLNARNRQTNLLTRLTDIRYDNAFGVERAAQSLTGNILVCSGPLSIYRREVIIPNLERYKNQTFLGLPVSIGDDRCLTNYAIDLGRTVYQSTARCDTDVPFQLKSYLKQQNRWNKSFFRESIISVKKILSNPIVALWTIFEVVMFMMLIVAIGNLLFNQAIQLDLIKLFAFLSIIFIVALCRNVHYMVKHPASFLLSPLYGILHLFVLQPLKLYSLCTIKNTEWGTRKKVTIFK train_WT_idx002271 train +6-phospho-d-gluconate CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O MSGQGKRLMVMAGGTGGHVFPGLAVAHHLMAQGWQVRWLGTADRMEADLVPKHGIEIDFIRISGLRGKGIKALIAAPLRIFNAWRQARAIMKAYKPDVVLGMGGYVSGPGGLAAWSLGIPVVLHEQNGIAGLTNKWLAKIATKVMQAFPGAFPNAEVVGNPVRTDVLALPLPQQRLAGREGPVRVLVVGGSQGARILNQTMPQVAAKLGDSVTIWHQSGKGSQQSVEQAYAEAGQPQHKVTEFIDDMAAAYAWADVVVCRSGALTVSEIAAAGLPALFVPFQHKDRQQYWNALPLEKAGAAKIIEQPQLSVDAVANTLAGWSRETLLTMAERARAASIPDATERVANEVSRVARA train_WT_idx002272 train +6-phospho-d-gluconate O=C[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@H](O)CO MTRPVTLSEPHFSQHTLNKYASLMAQGNGYLGLRASHEEDYTRQTRGMYLAGLYHRAGKGEINELVNLPDVVGMEIAINGEVFSLSHEAWQRELDFASGELRRNVVWRTSNGSGYTIASRRFVSADQLPLIALEITITPLDADASVLISTGIDATQTNHGRQHLDETQVRVFGQHLMQGSYTTQDGRSDVAISCCCKVSGDVQQCYTAKERRLLQHTSAQLHAGETMTLQKLVWIDWRDDRQAALDEWGSASLRQLEMCAQQSYDQLLAASTENWRQWWQKRRITVNGGEAHDQQALDYALYHLRIMTPAHDERSSIAAKGLTGEGYKGHVFWDTEVFLLPFHLFSDPTVARSLLRYRWHNLPGAQEKARRNGWQGALFPWESARSGEEETPEFAAINIRTGLRQKVASAQAEHHLVADIAWAVIQYWQTTGDESFIAHEGMALLLETAKFWISRAVRVNDRLEIHDVIGPDEYTEHVNNNAYTSYMARYNVQQALNIARQFGCSDDAFIHRAEMFLKELWMPEIQPDGVLPQDDSFMAKPAINLAKYKAAAGKQTILLDYSRAEVNEMQILKQADVVMLNYMLPEQFSAASCLANLQFYEPRTIHDSSLSKAIHGIVAARCGLLTQSYQFWREGTEIDLGADPHSCDDGIHAAATGAIWLGAIQGFAGVSVRDGELHLNPALPEQWQQLSFPLFWQGCELQVTLDAQRIAIRTSAPVSLRLNGQLITVAEESVFCLGDFILPFNGTATKHQEDE train_WT_idx002273 train +6-phospho-d-gluconate OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MTRPVTLSEPHFSQHTLNKYASLMAQGNGYLGLRASHEEDYTRQTRGMYLAGLYHRAGKGEINELVNLPDVVGMEIAINGEVFSLSHEAWQRELDFASGELRRNVVWRTSNGSGYTIASRRFVSADQLPLIALEITITPLDADASVLISTGIDATQTNHGRQHLDETQVRVFGQHLMQGSYTTQDGRSDVAISCCCKVSGDVQQCYTAKERRLLQHTSAQLHAGETMTLQKLVWIDWRDDRQAALDEWGSASLRQLEMCAQQSYDQLLAASTENWRQWWQKRRITVNGGEAHDQQALDYALYHLRIMTPAHDERSSIAAKGLTGEGYKGHVFWDTEVFLLPFHLFSDPTVARSLLRYRWHNLPGAQEKARRNGWQGALFPWESARSGEEETPEFAAINIRTGLRQKVASAQAEHHLVADIAWAVIQYWQTTGDESFIAHEGMALLLETAKFWISRAVRVNDRLEIHDVIGPDEYTEHVNNNAYTSYMARYNVQQALNIARQFGCSDDAFIHRAEMFLKELWMPEIQPDGVLPQDDSFMAKPAINLAKYKAAAGKQTILLDYSRAEVNEMQILKQADVVMLNYMLPEQFSAASCLANLQFYEPRTIHDSSLSKAIHGIVAARCGLLTQSYQFWREGTEIDLGADPHSCDDGIHAAATGAIWLGAIQGFAGVSVRDGELHLNPALPEQWQQLSFPLFWQGCELQVTLDAQRIAIRTSAPVSLRLNGQLITVAEESVFCLGDFILPFNGTATKHQEDE train_WT_idx002274 train +6-phospho-d-gluconate OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO MTRPVTLSEPHFSQHTLNKYASLMAQGNGYLGLRASHEEDYTRQTRGMYLAGLYHRAGKGEINELVNLPDVVGMEIAINGEVFSLSHEAWQRELDFASGELRRNVVWRTSNGSGYTIASRRFVSADQLPLIALEITITPLDADASVLISTGIDATQTNHGRQHLDETQVRVFGQHLMQGSYTTQDGRSDVAISCCCKVSGDVQQCYTAKERRLLQHTSAQLHAGETMTLQKLVWIDWRDDRQAALDEWGSASLRQLEMCAQQSYDQLLAASTENWRQWWQKRRITVNGGEAHDQQALDYALYHLRIMTPAHDERSSIAAKGLTGEGYKGHVFWDTEVFLLPFHLFSDPTVARSLLRYRWHNLPGAQEKARRNGWQGALFPWESARSGEEETPEFAAINIRTGLRQKVASAQAEHHLVADIAWAVIQYWQTTGDESFIAHEGMALLLETAKFWISRAVRVNDRLEIHDVIGPDEYTEHVNNNAYTSYMARYNVQQALNIARQFGCSDDAFIHRAEMFLKELWMPEIQPDGVLPQDDSFMAKPAINLAKYKAAAGKQTILLDYSRAEVNEMQILKQADVVMLNYMLPEQFSAASCLANLQFYEPRTIHDSSLSKAIHGIVAARCGLLTQSYQFWREGTEIDLGADPHSCDDGIHAAATGAIWLGAIQGFAGVSVRDGELHLNPALPEQWQQLSFPLFWQGCELQVTLDAQRIAIRTSAPVSLRLNGQLITVAEESVFCLGDFILPFNGTATKHQEDE train_WT_idx002275 train +6-phospho-d-gluconate OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O MTRPVTLSEPHFSQHTLNKYASLMAQGNGYLGLRASHEEDYTRQTRGMYLAGLYHRAGKGEINELVNLPDVVGMEIAINGEVFSLSHEAWQRELDFASGELRRNVVWRTSNGSGYTIASRRFVSADQLPLIALEITITPLDADASVLISTGIDATQTNHGRQHLDETQVRVFGQHLMQGSYTTQDGRSDVAISCCCKVSGDVQQCYTAKERRLLQHTSAQLHAGETMTLQKLVWIDWRDDRQAALDEWGSASLRQLEMCAQQSYDQLLAASTENWRQWWQKRRITVNGGEAHDQQALDYALYHLRIMTPAHDERSSIAAKGLTGEGYKGHVFWDTEVFLLPFHLFSDPTVARSLLRYRWHNLPGAQEKARRNGWQGALFPWESARSGEEETPEFAAINIRTGLRQKVASAQAEHHLVADIAWAVIQYWQTTGDESFIAHEGMALLLETAKFWISRAVRVNDRLEIHDVIGPDEYTEHVNNNAYTSYMARYNVQQALNIARQFGCSDDAFIHRAEMFLKELWMPEIQPDGVLPQDDSFMAKPAINLAKYKAAAGKQTILLDYSRAEVNEMQILKQADVVMLNYMLPEQFSAASCLANLQFYEPRTIHDSSLSKAIHGIVAARCGLLTQSYQFWREGTEIDLGADPHSCDDGIHAAATGAIWLGAIQGFAGVSVRDGELHLNPALPEQWQQLSFPLFWQGCELQVTLDAQRIAIRTSAPVSLRLNGQLITVAEESVFCLGDFILPFNGTATKHQEDE train_WT_idx002276 train +6-phospho-d-gluconate O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 MSNYHVAVLAFPFATHAGLLLGLVQRLANALPNVTFTFFNTSKSNSSLFTTPHDNNIKPFNISDGVPEGYVVGKGGIEALIGLFFKSAKENIQNAMAAAVEESGKKITCVMADAFMWFSGEIAEELSVGWIPLWTSAAGSLSVHVYTDLIRENVEAQGIAGREDEILTFIPGFAELRLGSLPSGVVSGDLESPFSVMLHKMGKTIGKATALPVNSFEELDPPIVEDLKSKFNNFLNVGPFNLTTPPPSANITDEYGCIAWLDKQEPGSVAYIGFGTVATPPPNELKAMAEALEESKTPFLWSLKDLFKSFFPEGFLERTSEYGKIVSWAPQVQVLSHGSVGVFINHCGWNSVLESIAAGVPVICRPFFGDHQLNAWMVEKVWKIGVKIEGGVFTKDGTMLALDLVLSKDKRNTELKQQIGMYKELALNAVGPSGSSAENFKKLVDIITSCN train_WT_idx002277 train +2-deoxy-6-phospho-d-gluconate O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSNYHVAVLAFPFATHAGLLLGLVQRLANALPNVTFTFFNTSKSNSSLFTTPHDNNIKPFNISDGVPEGYVVGKGGIEALIGLFFKSAKENIQNAMAAAVEESGKKITCVMADAFMWFSGEIAEELSVGWIPLWTSAAGSLSVHVYTDLIRENVEAQGIAGREDEILTFIPGFAELRLGSLPSGVVSGDLESPFSVMLHKMGKTIGKATALPVNSFEELDPPIVEDLKSKFNNFLNVGPFNLTTPPPSANITDEYGCIAWLDKQEPGSVAYIGFGTVATPPPNELKAMAEALEESKTPFLWSLKDLFKSFFPEGFLERTSEYGKIVSWAPQVQVLSHGSVGVFINHCGWNSVLESIAAGVPVICRPFFGDHQLNAWMVEKVWKIGVKIEGGVFTKDGTMLALDLVLSKDKRNTELKQQIGMYKELALNAVGPSGSSAENFKKLVDIITSCN train_WT_idx002279 train +2-deoxy-6-phospho-d-gluconate O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 MSNYHVAVLAFPFATHAGLLLGLVQRLANALPNVTFTFFNTSKSNSSLFTTPHDNNIKPFNISDGVPEGYVVGKGGIEALIGLFFKSAKENIQNAMAAAVEESGKKITCVMADAFMWFSGEIAEELSVGWIPLWTSAAGSLSVHVYTDLIRENVEAQGIAGREDEILTFIPGFAELRLGSLPSGVVSGDLESPFSVMLHKMGKTIGKATALPVNSFEELDPPIVEDLKSKFNNFLNVGPFNLTTPPPSANITDEYGCIAWLDKQEPGSVAYIGFGTVATPPPNELKAMAEALEESKTPFLWSLKDLFKSFFPEGFLERTSEYGKIVSWAPQVQVLSHGSVGVFINHCGWNSVLESIAAGVPVICRPFFGDHQLNAWMVEKVWKIGVKIEGGVFTKDGTMLALDLVLSKDKRNTELKQQIGMYKELALNAVGPSGSSAENFKKLVDIITSCN train_WT_idx002280 train +2-deoxy-6-phospho-d-gluconate O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO MLRGAGVLLHITSLPGGCFVGDLGPEAYKFADSLAYAEQTYWQTLPINHTVPEYENSPYSAVSSYAGDPVLISLELMKRDGLIDSVPQCPPAERADYIKAWEVKRKALEKALKRAGRLSDYRHFKDVTPWLDDYAYYMAMRERFGPWPVWPKEEPPPASLELYKFAQFVFWTQWERFKEYVNSLGIFLIGDLPFYPSLDSVDVWRNKKYFKVGEDGRPLYVAGVPPDYFSATGQLWGNPVYNWEALERDGFKWWVNRLKHAVTVFDYVRLDHFRGYVAYWEVPGGETTAVRGRWAPSPGRRLFEAAAAAVDLGRLIAEDLGYITPEVEALREELGLPGMRVLQFAWDGNPANPHKPHNHVKNAVVYTGTHDNNTAVGWYKEEATARARREFKKYSNCAGEVHWCFIKLAHMSVANVAIVPVQDLLGLGSEARMNRPGTVGGNWKWRLGAQPEPRVWKRLRDVTRTYGR train_WT_idx002281 train +d-glucose C[C@@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O MLIHEDNRYIVEKEYNLVTEPQNASLFTTGNGYMGVRGSLEEFGSTRIQGSFIRGFVDEIIEVIEPFCDNEYMKKYYFDEEKLKKFDKQISCINLVDFLLIRFRIGDEIFYPWEGEILSWERRLDTSQSIFQRSVTWKDKMGNITVFEFERFASYDEEHRYCMRAMAKPQNHFLPVEIISGIDTDVRTGGQRVLQFINNQILNNGLISCFQSGKRYGITCKIAVKNSFFMDGKLQHSIGEQQENLLLNKALMPGGGREYCVEKTIYLTTDRDCDPLFDTIDTVLLDVGTYDAYKEAHIREWSQFFSNFDIKILGDDRKDAQLRFATYHAVITGDRNNSIHSLSAKGLTGERYNQFVWWDCEIYQLPIFIHAFPEVAKHALIYRYDRLEEARENAKLEGCKGARYPFVSSLEGKEHVWIYARHPFLQVHITADIGFGIINYFINTLDYEFMELYGFEMLYEICRYWVSKVILKDGTYQLLGVTGTDEHHPYVDNDAYTNYIVQYVLQETILLDSQYSSTKVRDKIGITVNELKDIEQVSRLLYLPLEKSGLIPQFDGYFDLSRDLEVDGSGTGKNFQMKQAGLYHKSQVIKQPDVMLLFSYLNFEIKNSRYEENWDYYEKMCESSSSLTFPVHAICSADANRMLSFLNYFNETVNIDLLDIHHCAWQGVHAGCLSGAWYAIFRGLMGIVTRIDCIQINPKLIPFWQGVELSFIYQTKKIKATLNGNVFTLGSEDKKEISVYFQGKRYAFVDRLEVSF train_WT_idx002282 train +d-galactose OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O MNMSCKFEIVLLVSWWLLLVLVFGVESSMFSEFDRLDFPKHFIFGASSCAYQVEGAAFEDGRTLSTFDIAAHSGHLPGNGDITSDEYHKYKEDVELMVETGLDAYRFSISWSRLIPNGRGPVNPKGLEYYNNLVNALLTKGTQPHVTLLHSDLPQALRDEYGGLFISPKFIDDFVAYADVCFREFGDRVLHWTTFNEANFLAFGDENTPASALYLSAHHLLLAHASATRLYRENYQASQRGFIGINVYAYDFIPETNTEVDVIAAKRARDFFIGWFVQPLMNGEYPLTMRKNGGPRLPKFTPNETELLTGSYDFIGLNYYTAKTVKDDPVMLTVEPRNYYTDQGLISSYLGNIDPYQGHPFFNTPWGLHDVLQQFKQVYGNPPVYIHENGEVGDHDADYDKLINDIPRVEYLQGHIRAVLDAVRNGSNVKGYFVWSFLDMYELMYGTKFTFGLYYIDFNDPKLTRHPKLSQKWYSRFLKGEKASTKASIHTPNEAETHTYFY train_WT_idx002283 train +d-galactose COc1cc(C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O MNMSCKFEIVLLVSWWLLLVLVFGVESSMFSEFDRLDFPKHFIFGASSCAYQVEGAAFEDGRTLSTFDIAAHSGHLPGNGDITSDEYHKYKEDVELMVETGLDAYRFSISWSRLIPNGRGPVNPKGLEYYNNLVNALLTKGTQPHVTLLHSDLPQALRDEYGGLFISPKFIDDFVAYADVCFREFGDRVLHWTTFNEANFLAFGDENTPASALYLSAHHLLLAHASATRLYRENYQASQRGFIGINVYAYDFIPETNTEVDVIAAKRARDFFIGWFVQPLMNGEYPLTMRKNGGPRLPKFTPNETELLTGSYDFIGLNYYTAKTVKDDPVMLTVEPRNYYTDQGLISSYLGNIDPYQGHPFFNTPWGLHDVLQQFKQVYGNPPVYIHENGEVGDHDADYDKLINDIPRVEYLQGHIRAVLDAVRNGSNVKGYFVWSFLDMYELMYGTKFTFGLYYIDFNDPKLTRHPKLSQKWYSRFLKGEKASTKASIHTPNEAETHTYFY train_WT_idx002284 train +nadp+ COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O MNMSCKFEIVLLVSWWLLLVLVFGVESSMFSEFDRLDFPKHFIFGASSCAYQVEGAAFEDGRTLSTFDIAAHSGHLPGNGDITSDEYHKYKEDVELMVETGLDAYRFSISWSRLIPNGRGPVNPKGLEYYNNLVNALLTKGTQPHVTLLHSDLPQALRDEYGGLFISPKFIDDFVAYADVCFREFGDRVLHWTTFNEANFLAFGDENTPASALYLSAHHLLLAHASATRLYRENYQASQRGFIGINVYAYDFIPETNTEVDVIAAKRARDFFIGWFVQPLMNGEYPLTMRKNGGPRLPKFTPNETELLTGSYDFIGLNYYTAKTVKDDPVMLTVEPRNYYTDQGLISSYLGNIDPYQGHPFFNTPWGLHDVLQQFKQVYGNPPVYIHENGEVGDHDADYDKLINDIPRVEYLQGHIRAVLDAVRNGSNVKGYFVWSFLDMYELMYGTKFTFGLYYIDFNDPKLTRHPKLSQKWYSRFLKGEKASTKASIHTPNEAETHTYFY train_WT_idx002285 train +nadp+ OC[C@H]1O[C@@H]([O+]=c2cc3oc(-c4ccc(O)c(O)c4)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc-3c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O MNMSCKFEIVLLVSWWLLLVLVFGVESSMFSEFDRLDFPKHFIFGASSCAYQVEGAAFEDGRTLSTFDIAAHSGHLPGNGDITSDEYHKYKEDVELMVETGLDAYRFSISWSRLIPNGRGPVNPKGLEYYNNLVNALLTKGTQPHVTLLHSDLPQALRDEYGGLFISPKFIDDFVAYADVCFREFGDRVLHWTTFNEANFLAFGDENTPASALYLSAHHLLLAHASATRLYRENYQASQRGFIGINVYAYDFIPETNTEVDVIAAKRARDFFIGWFVQPLMNGEYPLTMRKNGGPRLPKFTPNETELLTGSYDFIGLNYYTAKTVKDDPVMLTVEPRNYYTDQGLISSYLGNIDPYQGHPFFNTPWGLHDVLQQFKQVYGNPPVYIHENGEVGDHDADYDKLINDIPRVEYLQGHIRAVLDAVRNGSNVKGYFVWSFLDMYELMYGTKFTFGLYYIDFNDPKLTRHPKLSQKWYSRFLKGEKASTKASIHTPNEAETHTYFY train_WT_idx002286 train +d-xylose O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1 MCPSFLVTLLLLQLSSLVVVLVVWAEQLPEFNVRRDDFPSNFVFGAGTSALQVEGAIAEDGKTPNIWDVDSHMGHMPDKSTTDIACDSYHRYKEDVKIMSDIGLEAYRFSIAWTRILPYGRGFINPKGVEYYNNLIDTLLEHGIQPHATIYHIDHPQILEDEYGGWLSPRMIEDFTTYADVCFREFGDRVSHWTTINEPNIISLGAYDSGQIPPHRCTPPGAYNCTAGNSSVEPYKAMHHFLLAHASAVQIYRTKYQAKQKGLIGLNVYGFWCAPQTNSRADIEATKRATAFYTGWAADPLVFGDYPIIMKENVGSRLPSFTKNESELVKGSFDFIGLNHYFVFYIQDDPEEITTPISLRNFDSDMRVKASVKPGDSGDPSGLKNLLRYFKDNYGNPPVYVHENGFGSPQNETLDDDMGRIRYISGYIGSMLEAIKNGSDTRGYFVWSFMDAFEILSGYQTRYGIVHVDFDDKSLKRQLKPSAQWYSNFIKKKNTTEDEISYSSQ train_WT_idx002287 train +d-xylose OC[C@H]1O[C@@H]([O+]=c2cc3oc(-c4ccc(O)c(O)c4)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc-3c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O MCPSFLVTLLLLQLSSLVVVLVVWAEQLPEFNVRRDDFPSNFVFGAGTSALQVEGAIAEDGKTPNIWDVDSHMGHMPDKSTTDIACDSYHRYKEDVKIMSDIGLEAYRFSIAWTRILPYGRGFINPKGVEYYNNLIDTLLEHGIQPHATIYHIDHPQILEDEYGGWLSPRMIEDFTTYADVCFREFGDRVSHWTTINEPNIISLGAYDSGQIPPHRCTPPGAYNCTAGNSSVEPYKAMHHFLLAHASAVQIYRTKYQAKQKGLIGLNVYGFWCAPQTNSRADIEATKRATAFYTGWAADPLVFGDYPIIMKENVGSRLPSFTKNESELVKGSFDFIGLNHYFVFYIQDDPEEITTPISLRNFDSDMRVKASVKPGDSGDPSGLKNLLRYFKDNYGNPPVYVHENGFGSPQNETLDDDMGRIRYISGYIGSMLEAIKNGSDTRGYFVWSFMDAFEILSGYQTRYGIVHVDFDDKSLKRQLKPSAQWYSNFIKKKNTTEDEISYSSQ train_WT_idx002288 train +d-glucose CC(O)=N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O MNKIQIPWEERPVGCTDVMWRYSQNPVIGRYHIPSSNSIFNSAVVPFKDGFAGVFRCDNKAVQMNIFTGFSKDGIHWDISHEPIQFKAGNTEMIESEYKYDPRVTWIEDRYWVTWCNGYHGPTIGIAYTFDFVDFFQCENAFLPFNRNGVLFPQKIDGKYAMLSRPSDNGHTPFGDIYISYSPDMKYWGEHRCVMKVTPFPESAWQCTKIGAGSVPFLTDEGWLLFYHGVITTCNGFRYAMGSAILDKDHPEKVLYRTREYLIGPAAPYELQGDVPNVVFPCAALQDGERVAVYYGAADTVVGMAFGYIQEIIDFTKRTSII train_WT_idx002289 train +d-glucose CC(O)=N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](N=C(C)O)C(O)O[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O MNKIQIPWEERPVGCTDVMWRYSQNPVIGRYHIPSSNSIFNSAVVPFKDGFAGVFRCDNKAVQMNIFTGFSKDGIHWDISHEPIQFKAGNTEMIESEYKYDPRVTWIEDRYWVTWCNGYHGPTIGIAYTFDFVDFFQCENAFLPFNRNGVLFPQKIDGKYAMLSRPSDNGHTPFGDIYISYSPDMKYWGEHRCVMKVTPFPESAWQCTKIGAGSVPFLTDEGWLLFYHGVITTCNGFRYAMGSAILDKDHPEKVLYRTREYLIGPAAPYELQGDVPNVVFPCAALQDGERVAVYYGAADTVVGMAFGYIQEIIDFTKRTSII train_WT_idx002290 train +d-glucose O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O MSAASPAPDDLATLMAPSADGMRYALYSPTAMPTAGGFLWNRRMMVQLTCRGYATAQFMQPEPAKYAHAPLLEARNFMMPEQPYYAHHPGRFFYLKDEDTGALYSVPHEPVRAPAETFEFSAGKHDVRWRVRHDGIVVELCVSLPTDDAVELWECRVHNQSGRTRRLSLYPYFPIGYMSWMHQSGGYSPELGGIVCRSVTPYQKVDDYFRQRDFKDCTFLLHEQPPVAWDAQQMAFEGEGGLHAPSAVQAEQLGNHDAHYENPAAALQYRLSLAPDAATVYRFAFGPAKDDAEIAALRARYLSAEGFAAAAQDYAQYLQAGRGCVQIATPDAALDNLVNHWLPRQVFYHGDVNRLTTDPQTRNYLQDHMGMAYLQPATARAALLHALSQQEPSGAMPDGILLVEGAELKYINQVPHTDHCVWLPIFLDAYLAETGDVAVLDAVVRTHDGQALSVAARLDAAMQWLLDARDARGLSFIAQGDWNDPMNMVGWRGVGVSGWLTVATAYALRLWSGICAANGRSAQATQFGQAVEEVNAAANRELWDGHWYARGITDDGVRFGIADDEEGRIYLNPQSWALLAGTADAEQRTALLAAVREQLHTPYGPVMLAPAYTHMRDDVGRLTQKWPGAAENGAVYNHAVAFYLYSLYQIGDADRAWEILRAMLPGPDMADALQRGHLPVSLPNYYRGAWHQYPRTAGRSSQLFNTGTVAWVYRCVLEGLFGLVGDGDALAVRPQLPSHWPQAQVTRQFRGAQFEVALTREPGRTQLEVQVDGVVSPDQRVHGIVAGRTYQLQVRLPG train_WT_idx002291 train +nadp+ O=C(O)[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CO MSAASPAPDDLATLMAPSADGMRYALYSPTAMPTAGGFLWNRRMMVQLTCRGYATAQFMQPEPAKYAHAPLLEARNFMMPEQPYYAHHPGRFFYLKDEDTGALYSVPHEPVRAPAETFEFSAGKHDVRWRVRHDGIVVELCVSLPTDDAVELWECRVHNQSGRTRRLSLYPYFPIGYMSWMHQSGGYSPELGGIVCRSVTPYQKVDDYFRQRDFKDCTFLLHEQPPVAWDAQQMAFEGEGGLHAPSAVQAEQLGNHDAHYENPAAALQYRLSLAPDAATVYRFAFGPAKDDAEIAALRARYLSAEGFAAAAQDYAQYLQAGRGCVQIATPDAALDNLVNHWLPRQVFYHGDVNRLTTDPQTRNYLQDHMGMAYLQPATARAALLHALSQQEPSGAMPDGILLVEGAELKYINQVPHTDHCVWLPIFLDAYLAETGDVAVLDAVVRTHDGQALSVAARLDAAMQWLLDARDARGLSFIAQGDWNDPMNMVGWRGVGVSGWLTVATAYALRLWSGICAANGRSAQATQFGQAVEEVNAAANRELWDGHWYARGITDDGVRFGIADDEEGRIYLNPQSWALLAGTADAEQRTALLAAVREQLHTPYGPVMLAPAYTHMRDDVGRLTQKWPGAAENGAVYNHAVAFYLYSLYQIGDADRAWEILRAMLPGPDMADALQRGHLPVSLPNYYRGAWHQYPRTAGRSSQLFNTGTVAWVYRCVLEGLFGLVGDGDALAVRPQLPSHWPQAQVTRQFRGAQFEVALTREPGRTQLEVQVDGVVSPDQRVHGIVAGRTYQLQVRLPG train_WT_idx002292 train +nadp+ CC[C@@]1(O)C[C@H](O)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC MQTQNAPETAENQQTDSELGRHLLTARGFHWIYGTSGDPYALTLRAESDDPALLTRRIREAGTPLWQSTTGAWVTGRHGVAAEALADPRLALRHADLPGPQRHVFSDAWSNPQLCHIIPLDRAFLHASDADHTRWARSASAVLGSAGGAPAEGVREHAGRVHREAADRTGDSFDLMADYSRPVATEAAAELLGVPAAQRERFAATCLALGVALDAALCPQPLAVTRRLTEAVEDVRALVGDLVEARRTQPGDDLLSAVLHAGSSAASAGQDALAVGVLTAVVGVEVTAGLINNTLESLLTRPVQWARLGENPELAAGAVEEALRFAPPVRLESRIAAEDLTLGGQDLPAGAQVVVHVGAANRDPEAFLAPDHFDLDRPAGQGQLSLSGPHTALFGAFARLQAETAVRTLRERRPVLAPAGAVLRRMRSPVLGAVLRFPLTTSA train_WT_idx002294 train +glucose 6-phosphate Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@@H]3C[C@H](O)[C@H](O)[C@H](C)O3)O2)c(=O)nc1O MKVLFTTFAAKSHMHAQVPLAWALQTAGHEVRIASQPDLAEDITRTGLTAVCVGEPLLLEEQMQRVNEGLGDDAEIMESQAEAGMDMTETRPEMLTWDHVLGVFTSMTAMAFQNSCPERMIDDVVAFAREWQPDLIVWDTLSFAGPVAAQVTGAAHARLLFGLDLLGRMRETFLDLQEERLPEQRDDPLREWLTWTLGRYGAEFEEEVAVGQWTVDPVPPSMRFPVKQPFVPLRYIPYNGQAVIPDWLHEPPKKRRVCLTLGVAHREVLDGDRASIGELVEALAELDVEVVATLNEKQLAGMELPDNVRAVDFVPLNALLPTCSAVIHHGGSGTFQTALAHGVPQLIVPDMVWDTIHKAKQLERFGAGLYLHDVDNYTAQDLRDHLLRLLEEPSFAENCARIRREMVGTPSPNDIVPLLEKLTAEHRRDRGARGTVRGEQ train_WT_idx002296 train +nadp+ OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O MALKNKVQLITYPDSLGGNLKTLNDVLEKYFSDVFGGVHILPPFPSSGDRGFAPITYSEIEPKFGTWYDIKKMAENFDILLDLMVNHVSRRSIYFQDFLKKGRKSEYADMFITLDKLWKDGKPVKGDIEKMFLRRTLPYSTFKIEETGEEEKVWTTFGKTDPSEQIDLDVNSHLVREFLLEVFKTFSNFGVKIVRLDAVGYVIKKIGTSCFFVEPEIYEFLDWAKGQAASYGIELLLEVHSQFEVQYKLAERGFLIYDFILPFTVLYTLINKSNEMLYHYLKNRPINQFTMLDCHDGIPVKPDLDGLIDTKKAKEVVDICVQRGANLSLIYGDKYKSEDGFDVHQINCTYYSALNCDDDAYLAARAIQFFTPGIPQVYYVGLLAGVNDFEAVKKTKEGREINRHNYGLKEIEESVQKNVVQRLLKLIRFRNEYEAFNGEFFIEDCRKDEIRLTWKKDDKRCSLFIDLKTYKTTIDYINENGEEVKYLV train_WT_idx002297 train +glucose 6-phosphate O=P([O-])([O-])[O-] MKQKITDYLDEIYGGTFTATHLQKLVTRLESAKRLITQRRKKHWDESDVVLITYADQFHSNDLKPLPTFNQFYHQWLQSIFSHVHLLPFYPWSSDDGFSVIDYHQVASEAGEWQDIQQLGECSHLMFDFVCNHMSAKSEWFKNYLQQHPGFEDFFIAVDPQTDLSAVTRPRALPLLTPFQMRDHSTRHLWTTFSDDQIDLNYRSPEVLLAMVDVLLCYLAKGAEYVRLDAVGFMWKEPGTSCIHLEKTHLIIKLLRSIIDNVAPGTVIITETNVPHKDNIAYFGAGDDEAHMVYQFSLPPLVLHAVQKQNVEALCAWAQNLTLPSSNTTWFNFLASHDGIGLNPLRGLLPESEILELVEALQQEGALVNWKNNPDGTRSPYEINVTYMDALSRRESSDEERCARFILAHAILLSFPGVPAIYIQSILGSRNDYAGVEKLGYNRAINRKKYHSKEITRELNDEATLRHAVYHELSRLITLRRSHNEFHPDNNFTIDTINSSVMRIPRSNADGNCLTGLFNVSKNIQHVNITNLHGRDLISEVDILGNEITLRPWQVMWIK train_WT_idx002299 train +nadp+ O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O MKQKITDYLDEIYGGTFTATHLQKLVTRLESAKRLITQRRKKHWDESDVVLITYADQFHSNDLKPLPTFNQFYHQWLQSIFSHVHLLPFYPWSSDDGFSVIDYHQVASEAGEWQDIQQLGECSHLMFDFVCNHMSAKSEWFKNYLQQHPGFEDFFIAVDPQTDLSAVTRPRALPLLTPFQMRDHSTRHLWTTFSDDQIDLNYRSPEVLLAMVDVLLCYLAKGAEYVRLDAVGFMWKEPGTSCIHLEKTHLIIKLLRSIIDNVAPGTVIITETNVPHKDNIAYFGAGDDEAHMVYQFSLPPLVLHAVQKQNVEALCAWAQNLTLPSSNTTWFNFLASHDGIGLNPLRGLLPESEILELVEALQQEGALVNWKNNPDGTRSPYEINVTYMDALSRRESSDEERCARFILAHAILLSFPGVPAIYIQSILGSRNDYAGVEKLGYNRAINRKKYHSKEITRELNDEATLRHAVYHELSRLITLRRSHNEFHPDNNFTIDTINSSVMRIPRSNADGNCLTGLFNVSKNIQHVNITNLHGRDLISEVDILGNEITLRPWQVMWIK train_WT_idx002300 train +nadp+ O=C([O-])[C@H](O)CO MKQKITDYLDEIYGGTFTATHLQKLVTRLESAKRLITQRRKKHWDESDVVLITYADQFHSNDLKPLPTFNQFYHQWLQSIFSHVHLLPFYPWSSDDGFSVIDYHQVASEAGEWQDIQQLGECSHLMFDFVCNHMSAKSEWFKNYLQQHPGFEDFFIAVDPQTDLSAVTRPRALPLLTPFQMRDHSTRHLWTTFSDDQIDLNYRSPEVLLAMVDVLLCYLAKGAEYVRLDAVGFMWKEPGTSCIHLEKTHLIIKLLRSIIDNVAPGTVIITETNVPHKDNIAYFGAGDDEAHMVYQFSLPPLVLHAVQKQNVEALCAWAQNLTLPSSNTTWFNFLASHDGIGLNPLRGLLPESEILELVEALQQEGALVNWKNNPDGTRSPYEINVTYMDALSRRESSDEERCARFILAHAILLSFPGVPAIYIQSILGSRNDYAGVEKLGYNRAINRKKYHSKEITRELNDEATLRHAVYHELSRLITLRRSHNEFHPDNNFTIDTINSSVMRIPRSNADGNCLTGLFNVSKNIQHVNITNLHGRDLISEVDILGNEITLRPWQVMWIK train_WT_idx002301 train +nadp+ O=C([O-])[C@@H](CO)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O MSSLTPELRQSILEHLGFLYGERAPAVLGRLEEICSGFPAQRREGGWSEKDALLITYGDQIHAEGEPPLQTLYDFLYERLRGVFSGVHLLPFYPSTSDDGFSVVDFQRVDPELGTWTDIRIIAQDFRLMADLVCNHVSASSPWFQGFLQDDPQYQGFFITVDPGTDLSTVFRPRALPLLTPFQTPSGEKLVWTTFSPDQTDLNYANPEVLLEVIEALLCYVRNGAGLIRLDAVGFIWKEIGTSCMHLEGAHRIVKLMRLVLDAVAPHVLLVSETNAPHRENISYFGNGHDEAQLVYQFPLPPLVMHTFRTGDASKLAGWAAGLTLPSERTTFFNFLASHDGIGVVPAGGILQPEEIAALVRQALEHGGRVNHKDTPDGPVPYELCLTLFDALSNPNSDEAEDLKIARFLAANVILLSLQGIPGVYIHSLFGSPSDHAGFEESGIPRRLNRHKFTKAELEERLADPASRAAKILAAYSHLLRVRSMHPAFHPNAPQRILPSTEVLRIVRGEGDQAVGCYINVTDRPQVVSRIGKNLITGQWFTGVLKPYQAAWIID train_WT_idx002303 train +nadp+ O=C([O-])[C@H](O)CO MSSLTPELRQSILEHLGFLYGERAPAVLGRLEEICSGFPAQRREGGWSEKDALLITYGDQIHAEGEPPLQTLYDFLYERLRGVFSGVHLLPFYPSTSDDGFSVVDFQRVDPELGTWTDIRIIAQDFRLMADLVCNHVSASSPWFQGFLQDDPQYQGFFITVDPGTDLSTVFRPRALPLLTPFQTPSGEKLVWTTFSPDQTDLNYANPEVLLEVIEALLCYVRNGAGLIRLDAVGFIWKEIGTSCMHLEGAHRIVKLMRLVLDAVAPHVLLVSETNAPHRENISYFGNGHDEAQLVYQFPLPPLVMHTFRTGDASKLAGWAAGLTLPSERTTFFNFLASHDGIGVVPAGGILQPEEIAALVRQALEHGGRVNHKDTPDGPVPYELCLTLFDALSNPNSDEAEDLKIARFLAANVILLSLQGIPGVYIHSLFGSPSDHAGFEESGIPRRLNRHKFTKAELEERLADPASRAAKILAAYSHLLRVRSMHPAFHPNAPQRILPSTEVLRIVRGEGDQAVGCYINVTDRPQVVSRIGKNLITGQWFTGVLKPYQAAWIID train_WT_idx002305 train +d-glucose 6-phosphate OCC(CO)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O MLLKNAVQLICYPDRIGNNLKDLYTVVDTHLSEAIGGLHILPFFPSNADGGFSPLTHKEVDPKVGTWDDIEAFTAKYDLCVDLTVNHISDESPEFTDFIANGFDSEYADLFVHVDKFGEISPDDMAKIHIRKEKEPFREVTLSDGTKTRVWCTFTEQQIDLNYESDLAYQLMESYIGFLTSKGVNLLRLDAFGYTTKRIGTSCFLVEPEVYQILDWVNQVALKHGAECLPEVHDHTSYQYAISRRNMHPYGFALPPLLLYSLLDANSTYLKNWLRMCPRNMVTVLDTHDGICIPDVEGVLPDEKIKVLIDNIDARSADPIMRRSAANIHSVGAIYQLTCTFYDALMQNDDAYIAARAIQFFTPGIPQVYYVGLLAGCNDHELMEQSGELRDINRHYYTLEEVEQDIQKPVVQRLLSLMKFRSNYPAFDGHFELNYSNNSSVAMAWRHGDYYCHLFVDLNFKTVKVTYTDVETGETRHLEC train_WT_idx002306 train +nadph OCC(O)CO MLLKNAVQLICYPDRIGNNLKDLYTVVDTHLSEAIGGLHILPFFPSNADGGFSPLTHKEVDPKVGTWDDIEAFTAKYDLCVDLTVNHISDESPEFTDFIANGFDSEYADLFVHVDKFGEISPDDMAKIHIRKEKEPFREVTLSDGTKTRVWCTFTEQQIDLNYESDLAYQLMESYIGFLTSKGVNLLRLDAFGYTTKRIGTSCFLVEPEVYQILDWVNQVALKHGAECLPEVHDHTSYQYAISRRNMHPYGFALPPLLLYSLLDANSTYLKNWLRMCPRNMVTVLDTHDGICIPDVEGVLPDEKIKVLIDNIDARSADPIMRRSAANIHSVGAIYQLTCTFYDALMQNDDAYIAARAIQFFTPGIPQVYYVGLLAGCNDHELMEQSGELRDINRHYYTLEEVEQDIQKPVVQRLLSLMKFRSNYPAFDGHFELNYSNNSSVAMAWRHGDYYCHLFVDLNFKTVKVTYTDVETGETRHLEC train_WT_idx002308 train +nadh OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O MLTPTQQVGLILQYLKTRILDIYTPEQRAGIEKSEDWRQFSRRMDTHFPKLMNELDSVYGNNEALLPMLEMLLAQAWQSYSQRNSSLKDIDIARENNPDWILSNKQVGGVCYVDLFAGDLKGLKDKIPYFQELGLTYLHLMPLFKCPEGKSDGGYAVSSYRDVNPALGTIGDLREVIAALHEAGISAVVDFIFNHTSNEHEWAQRCAAGDPLFDNFYYIFPDRRMPDQYDRTLREIFPDQHPGGFSQLEDGRWVWTTFNSFQWDLNYSNPWVFRAMAGEMLFLANLGVDILRMDAVAFIWKQMGTSCENLPQAHALIRAFNAVMRIAAPAVFFKSEAIVHPDQVVQYIGQDECQIGYNPLQMALLWNTLATREVNLLHQALTYRHNLPEHTAWVNYVRSHDDIGWTFADEDAAYLGISGYDHRQFLNRFFVNRFDGSFARGVPFQYNPSTGDCRVSGTAAALVGLAQDDPHAVDRIKLLYSIALSTGGLPLIYLGDEVGTLNDDDWSQDSNKSDDSRWAHRPRYNEALYAQRNDPSTAAGQIYQGLRHMIAVRQSNPRFDGGRLVTFNTNNKHIIGYIRNNALLAFGNFSEYPQTVTAHTLQAMPFKAHDLIGGKTVSLNQDLTLQPYQVMWLEIA train_WT_idx002309 train +nad+ N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2[nH]1 MSIEYSVIVPAYHEKLNIKPLTTRLFAGMSPEMAKKTELIFVDDNSQDGSVEEVDALAHQGYNVRIIVRTNERGLSSAVLKGFYEAKGQYLVCMDADLQHPPETVPKLFESLHDHAFTLGTRYAPGVGIDKDWPMYRRVISSTARMMARPLTIASDPMSGFFGLQKKYLENCNPRDINSQGFKIALELLAKLPLPRDPRVAIGEVPFTFGVRTEGESKLSGKVIIQYLQQLKELYVFKFGANNLILFITFWSILFFYVCYQLYHLVF train_WT_idx002310 train +nad+ O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MGSNAPPPPTPHVVLVPFPGQGHVAPLMQLARLLHARGARVTFVYTQYNYRRLLRAKGEAAVRPPATSSARFRIEVIDDGLSLSVPQNDVGGLVDSLRKNCLHPFRALLRRLGQEVEGQDAPPVTCVVGDVVMTFAAAAAREAGIPEVQFFTASACGLLGYLHYGELVERGLVPFRDASLLADDDYLDTPLEWVPGMSHMRLRDMPTFCRTTDPDDVMVSATLQQMESAAGSKALILNTLYELEKDVVDALAAFFPPIYTVGPLAEVIASSDSASAGLAAMDISIWQEDTRCLSWLDGKPAGSVVYVNFGSMAVMTAAQAREFALGLASCGSPFLWVKRPDVVEGEEVLLPEALLDEVARGRGLVVPWCPQAAVLKHAAVGLFVSHCGWNSLLEATAAGQPVLAWPCHGEQTTNCRQLCEVWGNGAQLPREVESGAVARLVREMMVGDLGKEKRAKAAEWKAAAEAAARKGGASWRNVERVVNDLLLVGGKQ train_WT_idx002311 train +nad+ CC(C)=CCC/C(C)=C/CO MGSNAPPPPTPHVVLVPFPGQGHVAPLMQLARLLHARGARVTFVYTQYNYRRLLRAKGEAAVRPPATSSARFRIEVIDDGLSLSVPQNDVGGLVDSLRKNCLHPFRALLRRLGQEVEGQDAPPVTCVVGDVVMTFAAAAAREAGIPEVQFFTASACGLLGYLHYGELVERGLVPFRDASLLADDDYLDTPLEWVPGMSHMRLRDMPTFCRTTDPDDVMVSATLQQMESAAGSKALILNTLYELEKDVVDALAAFFPPIYTVGPLAEVIASSDSASAGLAAMDISIWQEDTRCLSWLDGKPAGSVVYVNFGSMAVMTAAQAREFALGLASCGSPFLWVKRPDVVEGEEVLLPEALLDEVARGRGLVVPWCPQAAVLKHAAVGLFVSHCGWNSLLEATAAGQPVLAWPCHGEQTTNCRQLCEVWGNGAQLPREVESGAVARLVREMMVGDLGKEKRAKAAEWKAAAEAAARKGGASWRNVERVVNDLLLVGGKQ train_WT_idx002312 train +nad+ CC(C)=CCCC(C)CCO MGSNAPPPPTPHVVLVPFPGQGHVAPLMQLARLLHARGARVTFVYTQYNYRRLLRAKGEAAVRPPATSSARFRIEVIDDGLSLSVPQNDVGGLVDSLRKNCLHPFRALLRRLGQEVEGQDAPPVTCVVGDVVMTFAAAAAREAGIPEVQFFTASACGLLGYLHYGELVERGLVPFRDASLLADDDYLDTPLEWVPGMSHMRLRDMPTFCRTTDPDDVMVSATLQQMESAAGSKALILNTLYELEKDVVDALAAFFPPIYTVGPLAEVIASSDSASAGLAAMDISIWQEDTRCLSWLDGKPAGSVVYVNFGSMAVMTAAQAREFALGLASCGSPFLWVKRPDVVEGEEVLLPEALLDEVARGRGLVVPWCPQAAVLKHAAVGLFVSHCGWNSLLEATAAGQPVLAWPCHGEQTTNCRQLCEVWGNGAQLPREVESGAVARLVREMMVGDLGKEKRAKAAEWKAAAEAAARKGGASWRNVERVVNDLLLVGGKQ train_WT_idx002313 train +nad+ CC(C)=CCC/C(C)=C\CO MGSNAPPPPTPHVVLVPFPGQGHVAPLMQLARLLHARGARVTFVYTQYNYRRLLRAKGEAAVRPPATSSARFRIEVIDDGLSLSVPQNDVGGLVDSLRKNCLHPFRALLRRLGQEVEGQDAPPVTCVVGDVVMTFAAAAAREAGIPEVQFFTASACGLLGYLHYGELVERGLVPFRDASLLADDDYLDTPLEWVPGMSHMRLRDMPTFCRTTDPDDVMVSATLQQMESAAGSKALILNTLYELEKDVVDALAAFFPPIYTVGPLAEVIASSDSASAGLAAMDISIWQEDTRCLSWLDGKPAGSVVYVNFGSMAVMTAAQAREFALGLASCGSPFLWVKRPDVVEGEEVLLPEALLDEVARGRGLVVPWCPQAAVLKHAAVGLFVSHCGWNSLLEATAAGQPVLAWPCHGEQTTNCRQLCEVWGNGAQLPREVESGAVARLVREMMVGDLGKEKRAKAAEWKAAAEAAARKGGASWRNVERVVNDLLLVGGKQ train_WT_idx002314 train +nadp+ CC/C=C\CCO MGSNAPPPPTPHVVLVPFPGQGHVAPLMQLARLLHARGARVTFVYTQYNYRRLLRAKGEAAVRPPATSSARFRIEVIDDGLSLSVPQNDVGGLVDSLRKNCLHPFRALLRRLGQEVEGQDAPPVTCVVGDVVMTFAAAAAREAGIPEVQFFTASACGLLGYLHYGELVERGLVPFRDASLLADDDYLDTPLEWVPGMSHMRLRDMPTFCRTTDPDDVMVSATLQQMESAAGSKALILNTLYELEKDVVDALAAFFPPIYTVGPLAEVIASSDSASAGLAAMDISIWQEDTRCLSWLDGKPAGSVVYVNFGSMAVMTAAQAREFALGLASCGSPFLWVKRPDVVEGEEVLLPEALLDEVARGRGLVVPWCPQAAVLKHAAVGLFVSHCGWNSLLEATAAGQPVLAWPCHGEQTTNCRQLCEVWGNGAQLPREVESGAVARLVREMMVGDLGKEKRAKAAEWKAAAEAAARKGGASWRNVERVVNDLLLVGGKQ train_WT_idx002315 train +nadp+ OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O MENGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYGEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMYEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGMSTVPEVIVARHCGLRVFGFSLITNKVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLPDKAS train_WT_idx002316 train +nadp+ Oc1ncnc2[nH]cnc12 MENGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYGEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMYEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGMSTVPEVIVARHCGLRVFGFSLITNKVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLPDKAS train_WT_idx002317 train +nadp+ O=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O MKPYQRQFIEFALNKQVLKFGEFTLKSGRKSPYFFNAGLFNTGRDLALLGRFYAEALVDSGIEFDLLFGPAYKGIPIATTTAVALAEHHDKDLPYCFNRKEAKDHGEGGSLVGSALQGRVMLVDDVITAGTAIRESMEIIQAHGATLAGVLISLDRQERGRGEISAIQEVERDYGCKVISIITLKDLIAYLEEKPDMAEHLAAVRAYREEFGV train_WT_idx002318 train +3alpha-hydroxy-5beta-pregnane-20-one O=C(O)CP(=O)(O)O MKPYQRQFIEFALNKQVLKFGEFTLKSGRKSPYFFNAGLFNTGRDLALLGRFYAEALVDSGIEFDLLFGPAYKGIPIATTTAVALAEHHDKDLPYCFNRKEAKDHGEGGSLVGSALQGRVMLVDDVITAGTAIRESMEIIQAHGATLAGVLISLDRQERGRGEISAIQEVERDYGCKVISIITLKDLIAYLEEKPDMAEHLAAVRAYREEFGV train_WT_idx002320 train +3alpha,12alpha-dihydroxy-5beta-cholanate Nc1ccccc1C(=O)[O-] MSEATLLSYTKKLLASPPQLSSTDLHDALLVILSLLQKCDTNSDESLSIYTKVSSFLTALRVTKLDHKAEYIAEAAKAVLRHSDLVDLPLPKKDELHPEDGPVILDIVGTGGDGQNTFNVSTSAAIVASGIQGLKICKHGGKASTSNSGAGDLIGTLGCDMFKVNSSTVPKLWPDNTFMFLLAPFFHHGMGHVSKIRKFLGIPTVFNVLGPLLHPVSHVNKRILGVYSKELAPEYAKAAALVYPGSETFIVWGHVGLDEVSPIGKTTVWHIDPTSSELKLKTFQLEPSMFGLEEHELSKCASYGPKENARILKEEVLSGKYHLGDNNPIYDYILMNTAVLYCLSQGHQNWKEGIIKAEESIHSGNALRSLEHFIDSVSSL train_WT_idx002321 train +benzene dihydrodiol O=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O MSEKYIVTWDMLQIHARKLASRLMPSEQWKGIIAVSRGGLVPGALLARELGIRHVDTVCISSYDHDNQRELKVLKRAEGDGEGFIVIDDLVDTGGTAVAIREMYPKAHFVTIFAKPAGRPLVDDYVVDIPQDTWIEQPWDMGVVFVPPISGR train_WT_idx002323 train +nadph Oc1ncnc2[nH]cnc12 MKFELDTTDGRARRGRLVFDRGVVETPCFMPVGTYGTVKGMTPEEVEATGAQIILGNTFHLWLRPGQEIMKLHGDLHDFMQWKGPILTDSGGFQVFSLGDIRKITEQGVHFRNPINGDPIFLDPEKSMEIQYDLGSDIVMIFDECTPYPADWDYAKRSMEMSLRWAKRSRERFDSLGNKNALFGIIQGSVYEDLRDISVKGLVDIGFDGYAVGGLAVGEPKADMHRILEHVCPQIPADKPRYLMGVGKPEDLVEGVRRGIDMFDCVMPTRNARNGHLFVTDGVVKIRNAKYKSDTGPLDPECDCYTCRNYSRAYLHHLDRCNEILGARLNTIHNLRYYQRLMAGLRKAIEEGKLESFVTDFYQRQGREVPPLNVD train_WT_idx002324 train +nadph Oc1nc(O)c2nc[nH]c2n1 MKFELDTTDGRARRGRLVFDRGVVETPCFMPVGTYGTVKGMTPEEVEATGAQIILGNTFHLWLRPGQEIMKLHGDLHDFMQWKGPILTDSGGFQVFSLGDIRKITEQGVHFRNPINGDPIFLDPEKSMEIQYDLGSDIVMIFDECTPYPADWDYAKRSMEMSLRWAKRSRERFDSLGNKNALFGIIQGSVYEDLRDISVKGLVDIGFDGYAVGGLAVGEPKADMHRILEHVCPQIPADKPRYLMGVGKPEDLVEGVRRGIDMFDCVMPTRNARNGHLFVTDGVVKIRNAKYKSDTGPLDPECDCYTCRNYSRAYLHHLDRCNEILGARLNTIHNLRYYQRLMAGLRKAIEEGKLESFVTDFYQRQGREVPPLNVD train_WT_idx002325 train +nadph N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MHLTPHWIPLVASLGLLAGGSFASAAEEAFDLWNECAKACVLDLKDGVRSSRMSVDPAIADTNGQGVLHYSMVLEGGNDALKLAIDNALSITSDGLTIRLEGGVEPNKPVRYSYTRQARGSWSLNWLVPIGHEKPSNIKVFIHELNAGNQLSHMSPIYTIEMGDELLAKLARDATFFVRAHESNEMQPTLAISHAGVSVVMAQAQPRREKRWSEWASGKVLCLLDPLDGVYNYLAQQRCNLDDTWEGKIYRVLAGNPAKHDLDIKPTVISHRLHFPEGGSLAALTAHQACHLPLETFTRHRQPRGWEQLEQCGYPVQRLVALYLAARLSWNQVDQVIRNALASPGSGGDLGEAIREQPEQARLALTLAAAESERFVRQGTGNDEAGAASADVVSLTCPVAAGECAGPADSGDALLERNYPTGAEFLGDGGDISFSTRGTQNWTVERLLQAHRQLEERGYVFVGYHGTFLEAAQSIVFGGVRARSQDLDAIWRGFYIAGDPALAYGYAQDQEPDARGRIRNGALLRVYVPRSSLPGFYRTGLTLAAPEAAGEVERLIGHPLPLRLDAITGPEEEGGRLETILGWPLAERTVVIPSAIPTDPRNVGGDLDPSSIPDKEQAISALPDYASQPGKPPREDLK train_WT_idx002326 train +dimethylglyoxal O=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O MPSPMEDIEEILITEEQLKAKVKELGEMITRDYEGKDLVLIGVLKGAIMFMSDLSRAIDLPLSIDFMAVSSYGSSTKSSGIVKIIKDHDIDIEGKDVLIVEDIIDSGLTLAYLRETLLGRKPRSLKICTILDKPERREADVKVDYCGFKIPDKFVVGYGLDYAEKYRNLPFIGVLKPELYK train_WT_idx002328 train +camphorquinone N=c1nc(O)c2nc[nH]c2[nH]1 MPSPMEDIEEILITEEQLKAKVKELGEMITRDYEGKDLVLIGVLKGAIMFMSDLSRAIDLPLSIDFMAVSSYGSSTKSSGIVKIIKDHDIDIEGKDVLIVEDIIDSGLTLAYLRETLLGRKPRSLKICTILDKPERREADVKVDYCGFKIPDKFVVGYGLDYAEKYRNLPFIGVLKPELYK train_WT_idx002329 train +m-nitrobenzaldehyde Oc1ncnc2[nH]cnc12 MATRSPGVVISDDEPGYDLDLFCIPNHYAEDLERVFIPHGLIMDRTERLARDVMKEMGGHHIVALCVLKGGYKFFADLLDYIKALNRNSDRSIPMTVDFIRLKSYCNDQSTGDIKVIGGDDLSTLTGKNVLIVEDIIDTGKTMQTLLSLVRQYNPKMVKVASLLVKRTPRSVGYKPDFVGFEIPDKFVVGYALDYNEYFRDLNHVCVISETGKAKYKA train_WT_idx002330 train +5alpha-androstane-3alpha-ol-17-one N=c1nc(O)c2nc[nH]c2[nH]1 MATRSPGVVISDDEPGYDLDLFCIPNHYAEDLERVFIPHGLIMDRTERLARDVMKEMGGHHIVALCVLKGGYKFFADLLDYIKALNRNSDRSIPMTVDFIRLKSYCNDQSTGDIKVIGGDDLSTLTGKNVLIVEDIIDTGKTMQTLLSLVRQYNPKMVKVASLLVKRTPRSVGYKPDFVGFEIPDKFVVGYALDYNEYFRDLNHVCVISETGKAKYKA train_WT_idx002331 train +estradiol-17beta O=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O MATRSPGVVISDDEPGYDLDLFCIPNHYAEDLERVFIPHGLIMDRTERLARDVMKEMGGHHIVALCVLKGGYKFFADLLDYIKALNRNSDRSIPMTVDFIRLKSYCNDQSTGDIKVIGGDDLSTLTGKNVLIVEDIIDTGKTMQTLLSLVRQYNPKMVKVASLLVKRTPRSVGYKPDFVGFEIPDKFVVGYALDYNEYFRDLNHVCVISETGKAKYKA train_WT_idx002332 train +5alpha-androstane-3alpha,17beta-diol O=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O MPREYEFAEKILFTEEEIRTRIMEVAKRIADDYKGKGLRPYVNPLVLISVLKGSFMFTADLCRALSDFNVPVRMEFICVSSYGEGVTSSGQVRMLLDTRHSIEGHHVLIVEDIVDTALTLNYLYHMYFTRRPASLKTVVLLDKREGRRVPFSADYVVANIPNAFVIGYGLDYDDTYRELRDIVVLRPEVYAEREAARQKKQRAIGSADTDRDAKREFHSKY train_WT_idx002333 train +nad+ CC(C)=CCOP(=O)(O)OP(=O)(O)O MSSSKSIDLKSKFLKVYDTLKSDLINDPAFEFDDDSRQWIQKMLDYNVPGGKLNRGLSVVDSYQLLKGGELSDDEIFLSSALGWCIEWLQAYFLVLDDIMDESHTRRGQPCWFRLPKVGMIAANDGILLRNHVPRILKKHFRGKPYYVDLVDLFNEVEFQTASGQMIDLITTLVGEKDLSKYSLSIHRRIVQYKTAYYSFYLPVACALLMFGEDLDKHVEVKNVLVEMGTYFQVQDDYLDCFGAPEVIGKIGTDIEDFKCSWLVVKALELANEEQKKTLHENYGKKDPASVAKVKEVYHTLNLQAVFEDYEATSYKKLITSIENHPSKAVQAVLKSFLGKIYKRQK train_WT_idx002335 train +9alpha,11beta-prostaglandin f2 CC(C)=CCOP(=O)(O)OP(=O)(O)O MSIDLKSRFLQVYDSLKSDLIHDPAFEFDDDSRNWVERMLDYNVPGGKLNRGLSVVDSYKLLKQEELTEDEVFLACALGWCIEWLQAYFLVLDDIMDESHTRRGQPCWFRLPKVGMIAVNDGVVLRNHIPRILKKHFRGKAYYADLLDLFNEVEFQTASGQMIDLITTLFGQKELSKYSLSTHQRIVKFKTAYYSFYLPVACALLMFGENLDDHVQVKDVLVEMGTYFQVQDDYLDCFGSPEVIGKIGTDIEDFKCSWLVVKALELADEQQKKLLNENYGRKDPASVAKVKELYHTLNLQGVFEDYENKSHEKIIKSIETHPSKAVQEVLKSFLGKIFKRQK train_WT_idx002336 train +nadh C=C(C)CCOP(=O)(O)OP(=O)(O)O MSIDLKSRFLQVYDSLKSDLIHDPAFEFDDDSRNWVERMLDYNVPGGKLNRGLSVVDSYKLLKQEELTEDEVFLACALGWCIEWLQAYFLVLDDIMDESHTRRGQPCWFRLPKVGMIAVNDGVVLRNHIPRILKKHFRGKAYYADLLDLFNEVEFQTASGQMIDLITTLFGQKELSKYSLSTHQRIVKFKTAYYSFYLPVACALLMFGENLDDHVQVKDVLVEMGTYFQVQDDYLDCFGSPEVIGKIGTDIEDFKCSWLVVKALELADEQQKKLLNENYGRKDPASVAKVKELYHTLNLQGVFEDYENKSHEKIIKSIETHPSKAVQEVLKSFLGKIFKRQK train_WT_idx002337 train +isatin CC(C)=CCC/C(C)=C/COP(=O)(O)OP(=O)(O)O MSIDLKSRFLQVYDSLKSDLIHDPAFEFDDDSRNWVERMLDYNVPGGKLNRGLSVVDSYKLLKQEELTEDEVFLACALGWCIEWLQAYFLVLDDIMDESHTRRGQPCWFRLPKVGMIAVNDGVVLRNHIPRILKKHFRGKAYYADLLDLFNEVEFQTASGQMIDLITTLFGQKELSKYSLSTHQRIVKFKTAYYSFYLPVACALLMFGENLDDHVQVKDVLVEMGTYFQVQDDYLDCFGSPEVIGKIGTDIEDFKCSWLVVKALELADEQQKKLLNENYGRKDPASVAKVKELYHTLNLQGVFEDYENKSHEKIIKSIETHPSKAVQEVLKSFLGKIFKRQK train_WT_idx002339 train +4-chlorobenzaldehyde C=C(C)CCOP(=O)(O)OP(=O)(O)O MEAKIDELINNDPVWSSQNESLISKPYNHILLKPGKNFRLNLIVQINRVMNLPKDQLAIVSQIVELLHNSSLLIDDIEDNAPLRRGQTTSHLIFGVPSTINTANYMYFRAMQLVSQLTTKEPLYHNLITIFNEELINLHRGQGLDIYWRDFLPEIIPTQEMYLNMVMNKTGGLFRLTLRLMEALSPSSHHGHSLVPFINLLGIIYQIRDDYLNLKDFQMSSEKGFAEDITEGKLSFPIVHALNFTKTKGQTEQHNEILRILLLRTSDKDIKLKLIQILEFDTNSLAYTKNFINQLVNMIKNDNENKYLPDLASHSDTATNLHDELLYIIDHLSEL train_WT_idx002340 train +4-chlorobenzaldehyde N=C(N)NCCCCN MERAFIEWYPRGYGVAFKIKKKIYEKLSKYQKIEVYETEGFGRLLALDGTVQLVTLGERSYHEPLVHPAMLAHPKPKRVLVIGGGDGGTVREVLQHDVDEVIMVEIDEDVIMVSKDLIKIDNGLLEAMLNGKHEKAKLTIGDGFEFIKNNRGFDVIIADSTDPVGPAKVLFSEEFYRYVYDALNNPGIYVTQAGSVYLFTDELISAYKEMKKVFDRVYYYSFPVIGYASPWAFLVGVKGDIDFTKIDRERAKKLQLEYYDPLMHETLFQMPKYIRETLQRL train_WT_idx002341 train +5beta-androstane-3alpha,17beta-diol N=C(N)NCCCCN MDYGMYFFEHVTPYETLVRRMERVIASGKTPFQDYFLFESKGFGKVLILDKDVQSTERDEYIYHETLVHPAMLTHPEPKRVLIVGGGEGATLREVLKHPTVEKAVMVDIDGELVEVAKRHMPEWHQGAFDDPRAVLVIDDARAYLERTEERYDVVIIDLTDPVGEDNPARLLYTVEFYRLVKAHLNPGGVMGMQAGMILLTHHRVHPVVHRTVREAFRYVRSYKNHIPGFFLNFGFLLASDAFDPAAFSEGVIEARIRERNLALRHLTAPYLEAMFVLPKDLLEALEKETMVSTDQNPFYVTPEGEARQAPYKG train_WT_idx002342 train +17alpha,20alpha-dihydroxypregn-4-en-3-one N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 MKIYTKNGDKGQTRIIGKQILYKNDPRVAAYGEVDELNSWVGYTKSLINSHTQVLSNELEEIQQLLFDCGHDLATPADDERHSFKFKQEQPTVWLEEKIDNYTQVVPAVKKFILPGGTQLASALHVARTITRRAERQIVQLMREEQINQDVLIFINRLSDYFFAAARYANYLEQQPDMLYRNSKDVFR train_WT_idx002346 train +20alpha-hydroxy-4-pregnen-3-one O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O MKIYTKNGDKGQTRIIGKQILYKNDPRVAAYGEVDELNSWVGYTKSLINSHTQVLSNELEEIQQLLFDCGHDLATPADDERHSFKFKQEQPTVWLEEKIDNYTQVVPAVKKFILPGGTQLASALHVARTITRRAERQIVQLMREEQINQDVLIFINRLSDYFFAAARYANYLEQQPDMLYRNSKDVFR train_WT_idx002347 train +4-androsten-3alpha-ol-17-one N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1 MKIYTKNGDKGQTRIIGKQILYKNDPRVAAYGEVDELNSWVGYTKSLINSHTQVLSNELEEIQQLLFDCGHDLATPADDERHSFKFKQEQPTVWLEEKIDNYTQVVPAVKKFILPGGTQLASALHVARTITRRAERQIVQLMREEQINQDVLIFINRLSDYFFAAARYANYLEQQPDMLYRNSKDVFR train_WT_idx002349 train +20alpha-hydroxy-5beta-pregnan-3-one O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MKIYTKNGDKGQTRIIGKQILYKNDPRVAAYGEVDELNSWVGYTKSLINSHTQVLSNELEEIQQLLFDCGHDLATPADDERHSFKFKQEQPTVWLEEKIDNYTQVVPAVKKFILPGGTQLASALHVARTITRRAERQIVQLMREEQINQDVLIFINRLSDYFFAAARYANYLEQQPDMLYRNSKDVFR train_WT_idx002350 train +5beta-androstane-17beta-ol-3-one O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1 MDFYYLPGSAPCRAVQMTAAAVGVELNLKLTNLMAGEHMKPEFLKINPQHCIPTLVDNGFALWESRAICTYLAEKYGKDDKLYPKDPQKRAVVNQRLYFDMGTLYQRFADYYYPQIFAKQPANAENEKKMKDAVDFLNTFLDGHKYVAGDSLTIADLTVLATVSTYDVAGFELAKYPHVAAWYERTRKEAPGAAINEAGIEEFRKYFEK train_WT_idx002351 train +glycolaldehyde N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MAEKPKLHYSNIRGRMESIRWLLAAAGVEFEEKFIKSAEDLDKLRNDGYLMFQQVPMVEIDGMKLVQTRAILNYIASKYNLYGKDIKEKALIDMYIEGIADLGEMILLLPFSQPEEQDAKLALIQEKTKNRYFPAFEKVLKSHGQDYLVGNKLSRADIHLVELLYYVEELDSSLISSFPLLKALKTRISNLPTVKKFLQPGSPRKPPMDEKSLEESRKIFRF train_WT_idx002352 train +9alpha,11beta-prostaglandin f2 O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1 MADLKQLMDNEVLMAFTSYATIILAKMMFLSSATAFQRLTNKVFANPEDCAGFGKGENAKKFLRTDEKVERVRRAHLNDLENIVPFLGIGLLYSLSGPDLSTALIHFRIFVGARIYHTIAYLTPLPQPNRGLAFFVGYGVTLSMAYRLLRSRLYL train_WT_idx002356 train +isatin O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1 MPPYTVVYFPVRGRCAALRMLLADQGQSWKEEVVTVETWQEGSLKASCLYGQLPKFQDGDLTLYQSNTILRHLGRTLGLYGKDQQEAALVDMVNDGVEDLRCKYISLIYTNYEAGKDDYVKALPGQLKPFETLLSQNQGGKTFIVGDQISFADYNLLDLLLIHEVLAPGCLDAFPLLSAYVGRLSARPKLKAFLASPEYVNLPINGNGKQ train_WT_idx002357 train +(1r)-(-)-camphorquinone N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MPPYTVVYFPVRGRCAALRMLLADQGQSWKEEVVTVETWQEGSLKASCLYGQLPKFQDGDLTLYQSNTILRHLGRTLGLYGKDQQEAALVDMVNDGVEDLRCKYISLIYTNYEAGKDDYVKALPGQLKPFETLLSQNQGGKTFIVGDQISFADYNLLDLLLIHEVLAPGCLDAFPLLSAYVGRLSARPKLKAFLASPEYVNLPINGNGKQ train_WT_idx002358 train +4-chlorobenzaldehyde O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1 MAAKPVLYYFNGRGKMESIRWLLAAAGVEFEEVFLETREQYEKLLQSGILMFQQVPMVEIDGMKLVQTRAILNYIAGKYNLYGKDLKERALIDMYVGGTDDLMGFLLSFPFLSAEDKVKQCAFVVEKATSRYFPAYEKVLKDHGQDFLVGNRLSWADIHLLEAILMVEEKKSDALSGFPLLQAFKKRISSIPTIKKFLAPGSKRKPISDDKYVETVRRVLRMYYDVKPH train_WT_idx002359 train +5beta-androstane-3alpha,17beta-diol O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1 MPMTLGYWNIRGLAHSIRLLLEYTDSSYEEKKYTMGDAPDYDRSQWLNEKFKLGLDFPNLPYLIDGTHKITQSNAILRYIARKHNLCGESEKEQIREDILENQFMDSRMQLAKLCYDPDFEKLKPEYLQALPEMLKLYSQFLGKQPWFLGDKITFVDFIAYDVLERNQVFEPSCLDAFPNLKDFISRFEGLEKISAYMKSSRFLPRPVFTKMAVWGNK train_WT_idx002362 train +5beta-androstane-17beta-ol-3-one O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1 MPMILGYWDIRGLAHAIRLLLEYTDSSYEEKKYTMGDAPDYDRSQWLNEKFKLGLDFPNLPYLIDGAHKITQSNAILCYIARKHNLCGETEEEKIRVDILENQTMDNHMQLGMICYNPEFEKLKPKYLEELPEKLKLYSEFLGKRPWFAGNKITFVDFLVYDVLDLHRIFEPKCLDAFPNLKDFISRFEGLEKISAYMKSSRFLPRPVFSKMAVWGNK train_WT_idx002363 train +5alpha-androstane-3alpha,17beta-diol N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MSMTLGYWDIRGLAHAIRLLLEYTDSSYEEKKYTMGDAPDYDRSQWLNEKFKLGLDFPNLPYLIDGAHKITQSNAILCYIARKHNLCGETEEEKIRVDILENQAMDVSNQLARVCYSPDFEKLKPEYLEELPTMMQHFSQFLGKRPWFVGDKITFVDFLAYDVLDLHRIFEPNCLDAFPNLKDFISRFEGLEKISAYMKSSRFLPKPLYTRVAVWGNK train_WT_idx002364 train +testosterone O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1 METNFSFDSNLIVIIIITLFATRIIAKRFLSTPKMVSQETVAHVKDLIGQKEVFVAAKTYCPYCKATLSTLFQELNVPKSKALVLELDEMSNGSEIQDALEEISGQKTVPNVYINGKHIGGNSDLETLKKNGKLAEILKPVFQ train_WT_idx002368 train +pyridoxal O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1 MPNYKLLYFNMRGRAEIIRYIFAYLDIKYEDHRIEQADWPKIKPTLPFGKIPVLEVEGLTLHQSLAIARYLTKNTDLAGKTELEQCQVDAVVDTLDDFMSLFPWAEENQDLKERTFNDLLTRQAPHLLKDLDTYLGDKEWFIGNYVTWADFYWDICSTTLLVLKPDLLGIYPRLVSLRNKVQAIPAISAWILKRPQTKL train_WT_idx002372 train +p-nitrobenzaldehyde N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MPNYKLLYFNMRGRAEIIRYIFAYLDIKYEDHRIEQADWPKIKPTLPFGKIPVLEVEGLTLHQSLAIARYLTKNTDLAGKTELEQCQVDAVVDTLDDFMSLFPWAEENQDLKERTFNDLLTRQAPHLLKDLDTYLGDKEWFIGNYVTWADFYWDICSTTLLVLKPDLLGIYPRLVSLRNKVQAIPAISAWILKRPQTKL train_WT_idx002373 train +2-phthalaldehyde O=C([O-])CBr MITLWGRNNSTNVKKVLLTLEELELPYEQILAGREFGINHDADFLAMNPNGLVPLLRDDESDLILWESNAIVRYLAAQYGQKRLWIDSPARRAEAEKWMDWANQTLSNAHRGILMGLVRTPPEERDQAAIDASCKECDALFALLDAELAKVKWFSGDEFGVGDIAIAPFIYNLFNVGLTWTPRPNLQRWYQQLTERPAVRKVVMIPVS train_WT_idx002374 train +d-mannitol O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1 MVDFYYLPGSSPCRSVIMTAKAVGVELNKKLLNLQAGEHLKPEFLKINPQHTIPTLVDNGFALWESRAIQVYLVEKYGKTDSLYPKCPKKRAVINQRLYFDMGTLYQSFANYYYPQVFAKAPADPEAFKKIEAAFEFLNTFLEGQDYAAGDSLTVADIALVATVSTFEVAKFEISKYANVNRWYENAKKVTPGWEENWAGCLEFKKYFE train_WT_idx002377 train +nad+ N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MVDFYYLPGSSPCRSVIMTAKAVGVELNKKLLNLQAGEHLKPEFLKINPQHTIPTLVDNGFALWESRAIQVYLVEKYGKTDSLYPKCPKKRAVINQRLYFDMGTLYQSFANYYYPQVFAKAPADPEAFKKIEAAFEFLNTFLEGQDYAAGDSLTVADIALVATVSTFEVAKFEISKYANVNRWYENAKKVTPGWEENWAGCLEFKKYFE train_WT_idx002378 train +nad+ N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MDFYYSPRGSGCRTVIMVAKALGVKLNMKLLNTLEKDQLKPEFVKLNPQHTIPTLVDNGFSIWESRAIAVYLVEKYGKDDTLFPKDPKKQALVNQRLYFDMGTLYDSFAKYYYPLFHTGKPGSDEDFKKIESSFEYLNIFLEGQNYVAGDHLTVADIAILSTVSTFEIFDFDLNKYPNVARWYANAKKVTPGWEENWKGAVELKGVFDARQAAAKQ train_WT_idx002379 train +nadh O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1 MDLYNMSGSPSTRAVMMTAKAVGVEFNSIQVNTFVGEQLEPWFVKINPQHTIPTLVDNLFVIWETRAIVVYLVEQYGKDDSLYPKDPQKQALINQRLYFDMGTLYDGIAKYFFPLLRTGKPGTQENLEKLNAAFDLLNNFLDGQDYVAGNQLSVADIVILATVSTTEMVDFDLKKFPNVDRWYKNAQKVTPGWDENLARIQSAKKFLAENLIEKL train_WT_idx002380 train +nadh N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MDLYNMSGSPSTRAVMMTAKAVGVEFNSIQVNTFVGEQLEPWFVKINPQHTIPTLVDNLFVIWETRAIVVYLVEQYGKDDSLYPKDPQKQALINQRLYFDMGTLYDGIAKYFFPLLRTGKPGTQENLEKLNAAFDLLNNFLDGQDYVAGNQLSVADIVILATVSTTEMVDFDLKKFPNVDRWYKNAQKVTPGWDENLARIQSAKKFLAENLIEKL train_WT_idx002381 train +d-fructose N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MDFYYHPCSAPCRSVIMTAKALGVDLNMKLLKVMDGEQLKPEFVKLNPQHCIPTLVDDGFSIWESRAILIYLVEKYGADDSLYPSDPQKKAVVNQRLYFDMGTLFQSFVEAIYPQIRNNHPADPEAMQKVDSAFGHLDTFLEDQEYVAGDCLTIADIALLASVSTFEVVDFDIAQYPNVARWYENAKEVTPGWEENWDGVQLIKKLVQERNE train_WT_idx002382 train +d-fructose O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1 MDLYYRPGSAPCRSVLMTAKALGVEFDKKTIINTRAREQFTPEYLKINPQHTIPTLHDHGFALWESRAIMVYLVEKYGKDDKLFPKDVQKQALINQRLYFDMGTLYKSFSEYYYPQIFLKKPANEENYKKIEVAFEFLNTFLEGQTYSAGGDYSLADIAFLATVSTFDVAGFDFKRYANVARWYENAKKLTPGWEENWAGCQEFRKYFDN train_WT_idx002383 train +d-fructose O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1 MSPPVLYYLPPSPPCRSILLLAKMLDIDFELKIVNILEGEQLKPDFVAMNPQHCVPTMNDEGLVLWESRAILSYLVAAYGKSDQLYPTDIRVRALVDQRLQFDLGTLYMRLTDYYFPTMFIGAPLDEGKRAKLAEAVGWLNTILEGRQFSAADHFTIADLTLLVTVSQLEAFEFELRPYKHIRQWLDRCKDHMAPFDYEELNANKANMLADMFKAKMNQSAG train_WT_idx002384 train +dihydroxyacetone O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1 MGKLTLYGIDGSPPVRSVLLTLRALNLDFDYKIVNLMEKEHLKPEFLKINPLHTVPALDDNGFYLADSHAINSYLVSKYGRNDSLYPKDLKKRAIVDQRLHYDSSVVTSTGRAITFPLFWENKTEIPQARIDALEGVYKSLNLFLENGNYLAGDNLTIADFHVIAGLTGFFVFLPVDATKYPELAAWIKRIKELPYYEEANGSRAAQIIEFIKSKKFTIV train_WT_idx002386 train +l-glyceraldehyde O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1 MGKISLYGLDASPPTRACLLTLKALDLPFEFVFVNLFEKENFSEDFSKKNPQHTVPLLQDDDACIWDSHAIMAYLVEKYAPSDELYPKDLLQRAKVDQLMHFESGVIFESALRRLTRPVLFFGEPTLPRNQVDHILQVYDFVETFLDDHDFVAGDQLTIADFSIVSTITSIGVFLELDPAKYPKIAAWLERLKELPYYEEANGKGAAQFVELLRSKNFTIVS train_WT_idx002387 train +dimethylglyoxal N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MGKISLYGLDASPPTRACLLTLKALDLPFEFVFVNLFEKENFSEDFSKKNPQHTVPLLQDDDACIWDSHAIMAYLVEKYAPSDELYPKDLLQRAKVDQLMHFESGVIFESALRRLTRPVLFFGEPTLPRNQVDHILQVYDFVETFLDDHDFVAGDQLTIADFSIVSTITSIGVFLELDPAKYPKIAAWLERLKELPYYEEANGKGAAQFVELLRSKNFTIVS train_WT_idx002388 train +d-ribose N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MPKLILYGLEASPPVRAVKLTLAALEVPYEFVEVNTRAKENFSEEFLKKNPQHTVPTLEDDGHYIWDSHAIIAYLVSKYGKTDSLYPKDLLQRAVVDQRLHFESGVIFANALRSITKPLFAGKQTMIPKERYDAIIEVYDFLEKFLAGNDYVAGNQLTIADFSIISTVSSLEVFVKVDTTKYPRIAAWFKRLQKLPYYEEANGNGARTFESFIREYNFTFASN train_WT_idx002390 train +nadh N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MANLILYGTESSPPVRAVLLTLRALQLDHEFHTLDMQAGDHLKPDMLRKNPQHTVPMLEDGESCIWDSHAIIGYLVNKYAQSDELYPKDPLKRAVVDQRLHFETGVLFHGIFKQLQRALFKENATEVPKDRLAELKDAYALLEQFLAENPYVAGPQLTIADFSIVATVSTLHLSYCPVDATKYPKLSAWLARISALPFYEEDNLRGARLLADKIRSKLPKQFDKLWQKAFEDIKSGAGKQ train_WT_idx002392 train +nadh N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MSAKPILYYAPRSPPCRAVLLTAAALGLELDLRLVNVKAGEHKSAEFLKLNAQHTIPVLDDNGTIVSDSHIICSYLADKYAPEGDDSLYPKDPEKRRLVDARLYYDCGHLFPRIRFIVEPVIYFGAGEVPSDRVAYLQKAYDGLEHCLAEGDYLVGDKLTIADLSCIASVSTAEAFAPIEPDQFPRLVQWVKRIQALPYYQKNNQEGLDMLVGLVKGLLAERQQK train_WT_idx002393 train +nad+ N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MSQPKPILYYDERSPPVRSCLMLIKLLDIDVELRFVNLFKGEQFQKDFLALNPQHSVPTLVHGDLVLTDSHAILIHLAEKFDEGGSLWPQEHAERMKVLNLLLFECSFLFRRDSDFMSATVRQGFANVDVAHHERKLTEAYIIMERYLENSDFMAGPQLTLADLSIVTTLSTVNLMFPLSQFPRLRRWFTAMQQLDAYEANCSGLEKLRQTMESVGSFQFPSSSAVVTEKVE train_WT_idx002395 train +sn-glycerol 3-phosphate O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1 MSSGKHLAKGSPKPVLPDDGVLRLYSMRFCPYAQRAHLVLNAKNVPYHSVYINLTEKPEWLVEVSPLLKVPALQLVAEKGEPSLIESLIIAEYLDDKYPENPLLPKDPLKRAQDKILLERFSSITSAFINILVQGTGLEDYWTALDIFEEELTKRGTPYFGGNKPGFVDYMIWPWFERLSVIELKLQKEYNFNESRFPKITKWIALLKADSVVQSFYATPEQHNEFWRTRKAGNANYDLLA train_WT_idx002396 train +oxaloacetate N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MSSGKHLAKGSPKPVLPDDGVLRLYSMRFCPYAQRAHLVLNAKNVPYHSVYINLTEKPEWLVEVSPLLKVPALQLVAEKGEPSLIESLIIAEYLDDKYPENPLLPKDPLKRAQDKILLERFSSITSAFINILVQGTGLEDYWTALDIFEEELTKRGTPYFGGNKPGFVDYMIWPWFERLSVIELKLQKEYNFNESRFPKITKWIALLKADSVVQSFYATPEQHNEFWRTRKAGNANYDLLA train_WT_idx002397 train +oxaloacetate N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MSAPIRYYYDLMSQPSRALFIIFRLSNMPFEDCVVALRNGEHLTEDFKKEINRFQRVPCIHDNGYKLAESVAILRYLSAKGKIPEHLYPKYFVDQSRVDEFLEWQHMSLRLTCAMYFRTVWLEPLLTGRTPSEAKIETFRMQMERNLDVVEEVWLEGKDFLTGSSLTVADIFAACEIEQTRMADYDVRIKYPKIRAWLKRVRQSCNPYYDVAHEFVYKISGTGPQAKL train_WT_idx002398 train +l-malate O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1 MSVSFLASLLGLSNDEDQLQVAFDEVLKRRVPSRQPTNLRMSAPIRYYYDLMSQPSRALFIIFRLSNMPFEDCVVALRNGEHLTEDFKKEINRFQRVPCIHDNGYKLAESVAILRYLSAKGKIPEHLYPKYFVDQSRVDEFLEWQHMSLRLTCAMYFRTVWLEPLLTGRTPSEAKIETFRMQMERNLDVVEEVWLEGKDFLTGSSLTVADIFAACEIEQTRMADYDVRIKYPKIRAWLKRVRQSCNPYYDVAHEFVYKISGTGPQAKL train_WT_idx002399 train +l-malate N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MSVSFLASLLGLSNDEDQLQVAFDEVLKRRVPSRQPTNLRMSAPIRYYYDLMSQPSRALFIIFRLSNMPFEDCVVALRNGEHLTEDFKKEINRFQRVPCIHDNGYKLAESVAILRYLSAKGKIPEHLYPKYFVDQSRVDEFLEWQHMSLRLTCAMYFRTVWLEPLLTGRTPSEAKIETFRMQMERNLDVVEEVWLEGKDFLTGSSLTVADIFAACEIEQTRMADYDVRIKYPKIRAWLKRVRQSCNPYYDVAHEFVYKISGTGPQAKL train_WT_idx002400 train +l-malate O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1 MSCESSMVLGYWDIRGLAHAIRLLLEFTDTSYEEKRYTCGEAPDYDRSQWLDVKFKLDLDFPNLPYLLDGKNKITQSNAILRYIARKHNMCGETEEEKIRVDIIENQVMDFRTQLIRLCYSSDHEKLKPQYLEELPGQLKQFSMFLGKFSWFAGEKLTFVDFLTYDILDQNRIFDPKCLDEFPNLKAFMCRFEALEKIAAYLQSDQFCKMPINNKMAQWGNKPVC train_WT_idx002401 train +k+ O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1 MSCSKSMVLGYWDIRGLAHAIRMLLEFTDTSYEEKQYTCGEAPDYDRSQWLDVKFKLDLDFPNLPYLMDGKNKITQSNAILRYIARKHNMCGDTEEEKIRVDIMENQIMDFRMQLVRLCYNSNHESLKPQYLEQLPAQLKQFSLFLGKFTWFAGEKLTFVDFLTYDVLDQNRMFEPKCLDEFPNLKAFMCRFEALEKIAAFLQSDRCFKMPINNKMAKWGNKSIC train_WT_idx002402 train +mn2+ O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1 MVLKVYGPHFASPKRALVTLIEKGVAFETIPVDLMKGEHKQPAYLALQPFGTVPAVVDGDYKIFESRAVMRYVAEKYRSQGPDLLGKTVEDRGQVEQWLDVEATTYHPPLLNLTLHIMFASVMGFPSDEKLIKESEEKLAGVLDVYEAHLSKSKYLAGDFVSLADLAHLPFTDYLVGPIGKAYMIKDRKHVSAWWDDISSRPAWKETVAKYSFPA train_WT_idx002403 train +3-ethylmalate C=C(OP(=O)(O)O)C(=O)O MKLKTNIRHLHGSIRVPGDKSISHRSIIFGSLAEGETKVYDILRGEDVLSTMQVFRDLGVEIEDKDGVITIQGVGMAGLKAPQNALNMGNSGTSIRLISGVLAGADFEVEMFGDDSLSKRPMDRVTLPLKKMGVSISGQTERDLPPLRLKGTKNLRPIHYELPIASAQVKSALMFAALQAKGESVIIEKEYTRNHTEDMLKQFGGHLSVDGKKITVQGPQKLTGQKVVVPGDISSAAFWLVAGLIAPNSRLVLQNVGINETRTGIIDVIRAMGGKLEITEIDPVAKSATLIVESSDLKGTEIGGALIPRLIDELPIIALLATQAQGVTVIKDAEELKVKETDRIQVVADALNSMGADITPTADGMIIKGKSALHGARVNTFGDHRIGMMTAIAALLVADGEVELDRAEAINTSYPSFFDDLESLIHG train_WT_idx002404 train +3-hydroxypyruvate [K+] MKLKTNIRHLHGSIRVPGDKSISHRSIIFGSLAEGETKVYDILRGEDVLSTMQVFRDLGVEIEDKDGVITIQGVGMAGLKAPQNALNMGNSGTSIRLISGVLAGADFEVEMFGDDSLSKRPMDRVTLPLKKMGVSISGQTERDLPPLRLKGTKNLRPIHYELPIASAQVKSALMFAALQAKGESVIIEKEYTRNHTEDMLKQFGGHLSVDGKKITVQGPQKLTGQKVVVPGDISSAAFWLVAGLIAPNSRLVLQNVGINETRTGIIDVIRAMGGKLEITEIDPVAKSATLIVESSDLKGTEIGGALIPRLIDELPIIALLATQAQGVTVIKDAEELKVKETDRIQVVADALNSMGADITPTADGMIIKGKSALHGARVNTFGDHRIGMMTAIAALLVADGEVELDRAEAINTSYPSFFDDLESLIHG train_WT_idx002405 train +mg2+ [NH4+] MKLKTNIRHLHGSIRVPGDKSISHRSIIFGSLAEGETKVYDILRGEDVLSTMQVFRDLGVEIEDKDGVITIQGVGMAGLKAPQNALNMGNSGTSIRLISGVLAGADFEVEMFGDDSLSKRPMDRVTLPLKKMGVSISGQTERDLPPLRLKGTKNLRPIHYELPIASAQVKSALMFAALQAKGESVIIEKEYTRNHTEDMLKQFGGHLSVDGKKITVQGPQKLTGQKVVVPGDISSAAFWLVAGLIAPNSRLVLQNVGINETRTGIIDVIRAMGGKLEITEIDPVAKSATLIVESSDLKGTEIGGALIPRLIDELPIIALLATQAQGVTVIKDAEELKVKETDRIQVVADALNSMGADITPTADGMIIKGKSALHGARVNTFGDHRIGMMTAIAALLVADGEVELDRAEAINTSYPSFFDDLESLIHG train_WT_idx002406 train +mg2+ O=C(O)C1=C[C@@H](OP(=O)(O)O)[C@@H](O)[C@H](O)C1 MKLKTNIRHLHGSIRVPGDKSISHRSIIFGSLAEGETKVYDILRGEDVLSTMQVFRDLGVEIEDKDGVITIQGVGMAGLKAPQNALNMGNSGTSIRLISGVLAGADFEVEMFGDDSLSKRPMDRVTLPLKKMGVSISGQTERDLPPLRLKGTKNLRPIHYELPIASAQVKSALMFAALQAKGESVIIEKEYTRNHTEDMLKQFGGHLSVDGKKITVQGPQKLTGQKVVVPGDISSAAFWLVAGLIAPNSRLVLQNVGINETRTGIIDVIRAMGGKLEITEIDPVAKSATLIVESSDLKGTEIGGALIPRLIDELPIIALLATQAQGVTVIKDAEELKVKETDRIQVVADALNSMGADITPTADGMIIKGKSALHGARVNTFGDHRIGMMTAIAALLVADGEVELDRAEAINTSYPSFFDDLESLIHG train_WT_idx002407 train +mg2+ Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O MDYASVAMAAAPTTTTTTNVSLRRQRHRKEKLLVLMGATGTGKSRLSIDLAAHFPLEVINSDKMQVYKGLDITTNKISVPDRGGVPHHLLGEVDPARGELTPADFRSLAGKAVSEITGRRKLPVLVGGSNSFIHALLVDRFDSSGPGVFEEGSHSVVSSELRYDCCFLWVDVSVKVLTDYLAKRVDDMLELGMFDELAEFYSPEDEDHDEDSATRTGLRKAIGVPEFDRYFEKFRPGDVEGEDPGRDRVRRGAFEEAVRAIKENTCHLAKRQIGKILRLKGAGWDLRRLDATESFRAAMTSDSGEKCTEIWEKQVLEPSVKIVSRFLDE train_WT_idx002409 train +mg2+ CC(C)=CCOP(=O)(O)OP(=O)(O)O MDYASVAMAAAPTTTTTTNVSLRRQRHRKEKLLVLMGATGTGKSRLSIDLAAHFPLEVINSDKMQVYKGLDITTNKISVPDRGGVPHHLLGEVDPARGELTPADFRSLAGKAVSEITGRRKLPVLVGGSNSFIHALLVDRFDSSGPGVFEEGSHSVVSSELRYDCCFLWVDVSVKVLTDYLAKRVDDMLELGMFDELAEFYSPEDEDHDEDSATRTGLRKAIGVPEFDRYFEKFRPGDVEGEDPGRDRVRRGAFEEAVRAIKENTCHLAKRQIGKILRLKGAGWDLRRLDATESFRAAMTSDSGEKCTEIWEKQVLEPSVKIVSRFLDE train_WT_idx002410 train +mg2+ Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MDYASVAMAAAPTTTTTTNVSLRRQRHRKEKLLVLMGATGTGKSRLSIDLAAHFPLEVINSDKMQVYKGLDITTNKISVPDRGGVPHHLLGEVDPARGELTPADFRSLAGKAVSEITGRRKLPVLVGGSNSFIHALLVDRFDSSGPGVFEEGSHSVVSSELRYDCCFLWVDVSVKVLTDYLAKRVDDMLELGMFDELAEFYSPEDEDHDEDSATRTGLRKAIGVPEFDRYFEKFRPGDVEGEDPGRDRVRRGAFEEAVRAIKENTCHLAKRQIGKILRLKGAGWDLRRLDATESFRAAMTSDSGEKCTEIWEKQVLEPSVKIVSRFLDE train_WT_idx002411 train +mg2+ CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O MEAKIDELINNDPVWSSQNESLISKPYNHILLKPGKNFRLNLIVQINRVMNLPKDQLAIVSQIVELLHNSSLLIDDIEDNAPLRRGQTTSHLIFGVPSTINTANYMYFRAMQLVSQLTTKEPLYHNLITIFNEELINLHRGQGLDIYWRDFLPEIIPTQEMYLNMVMNKTGGLFRLTLRLMEALSPSSHHGHSLVPFINLLGIIYQIRDDYLNLKDFQMSSEKGFAEDITEGKLSFPIVHALNFTKTKGQTEQHNEILRILLLRTSDKDIKLKLIQILEFDTNSLAYTKNFINQLVNMIKNDNENKYLPDLASHSDTATNLHDELLYIIDHLSEL train_WT_idx002412 train +mg2+ CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O MMLSATQPLSEKLPAHGCRHVAIIMDGNGRWAKKQGKIRAFGHKAGAKSVRRAVSFAANNGIEALTLYAFSSENWNRPAQEVSALMELFVWALDSEVKSLHRHNVRLRIIGDTSRFNSRLQERIRKSEALTAGNTGLTLNIAANYGGRWDIVQGVRQLAEKVQQGNLQPDQIDEEMLNQHVCMHELAPVDLVIRTGGEHRISNFLLWQIAYAELYFTDVLWPDFDEQDFEGALNAFANRERRFGGTEPGDETA train_WT_idx002413 train +mg2+ C=C(C)CCOP(=O)(O)OP(=O)(O)O MMLSATQPLSEKLPAHGCRHVAIIMDGNGRWAKKQGKIRAFGHKAGAKSVRRAVSFAANNGIEALTLYAFSSENWNRPAQEVSALMELFVWALDSEVKSLHRHNVRLRIIGDTSRFNSRLQERIRKSEALTAGNTGLTLNIAANYGGRWDIVQGVRQLAEKVQQGNLQPDQIDEEMLNQHVCMHELAPVDLVIRTGGEHRISNFLLWQIAYAELYFTDVLWPDFDEQDFEGALNAFANRERRFGGTEPGDETA train_WT_idx002414 train +mg2+ CC(C)=CCOP(=O)(O)OP(=O)(O)O MKAANASSAEAYRVLSRAFRFDNEDQKLWWHSTAPMFAKMLETANYTTPCQYQYLITYKECVIPSLGCYPTNSAPRWLSILTRYGTPFELSLNCSNSIVRYTFEPINQHTGTDKDPFNTHAIWESLQHLLPLEKSIDLEWFRHFKHDLTLNSEESAFLAHNDRLVGGTIRTQNKLALDLKDGRFALKTYIYPALKAVVTGKTIHELVFGSVRRLAVREPRILPPLNMLEEYIRSRGSKSTASPRLVSCDLTSPAKSRIKIYLLEQMVSLEAMEDLWTLGGRRRDASTLEGLSLVRELWDLIQLSPGLKSYPAPYLPLGVIPDERLPLMANFTLHQNDPVPEPQVYFTTFGMNDMAVADALTTFFERRGWSEMARTYETTLKSYYPHADHDKLNYLHAYISFSYRDRTPYLSVYLQSFETGDWAVANLSESKVKCQDAACQPTSLPPDLSKTGVYYSGLH train_WT_idx002415 train +mg2+ CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O MMTVLEDMLRKTRNGKVHMTLIDPGAKPPQECARIAEEAEMAGTDFIMVGGSTDIDSRAMDEAISAIKAKTDLKVIIFPGSSLMISPKADAIFFMSLLNSGSLEYVVGHQVKAAIPLSAMKIEKIPMAYLVFDPGMTVGRVGKAHLIPRDDEKTALSYALAAQYFGFRLVYFEAGSGSPYHVGENVVRRVKQELDIPVIVGGGIRTPEAAKALAQAGADMIVTGTIAERSVNVYEALHPIVESIKEVGISKIQ train_WT_idx002416 train +mg2+ CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O MKVEDYFHDILGERKIHLTLIDPEEQTPEEAVEIAEAAIRGGTDGIMLGGSTTDSSELDATAGALRENIDVPIILFPGNTTGVSRHADAIFFMSLLNSNNPYWIIGAQALGAPAVKKMGIEALPMGYLVVEPGGTVGWVGDTKPVPRNKPDIAAAYAMAAEFLGMRLFYLEAGSGAPQHVPEEMISLVKRCTDQILIVGGGIRTGADAARVAGAGADIIVTGTVVENSSNVEDKIREIVEGMGSL train_WT_idx002417 train +pyruvate NCCCCNCCCN MEESMKQASVMENLRSVVFKESESLEGTCAKIRGYDFNNGIDYSQILKSMVSTGFQASNLGDAIETVNQMLDWRLSHEQVTEDCSQEEKNPTYRESIKCKIFLGFTSNLISSGVRDIIRYLVQHHMVDVIVTTTGGIEEDLIKCLADTFKGEFSLPGAELRSKGLNRIGNLLVPNDNYCKFEDWIIPIFDQMLEEQKAKNVLWTPSKLIMRLGKEINNESSYLYWAYKNDIPVFCPGLTDGSLGDMLYFHTFRNPGLIVDVVQDIRAINSEAVHANPRKTGMIILGGGLPKHHICNANMMRNGADYAVFINTAQEFDGSDSGARPDEAVSWGKIRGSAKSVKVHCDATIAFPLLVAETFAAKREQSAEPSS train_WT_idx002420 train +nadh S MALADISGYLDVLDSVRGFSYLENAREVLRSGEARCLGNPRSEPEYVKALYVIGASRIPVGDGCSHTLEELGVFDISVPGEMVFPSPLDFFERGKPTPLVRSRLQLPNGVRVWLKLEWYNPFSLSVKDRPAVEIISRLSRRVEKGSLVADATSSNFGVALSAVARLYGYRARVYLPGAAEEFGKLLPRLLGAQVIVDPEAPSTVHLLPRVMKDSKNEGFVHVNQFYNDANFEAHMRGTAREIFVQSRRGGLALRGVAGSLGTSGHMSAAAFYLQSVDPSIRAVLVQPAQGDSIPGIRRVETGMLWINMLDISYTLAEVTLEEAMEAVVEVARSDGLVIGPSGGAAVKALAKKAAEGDLEPGDYVVVVPDTGFKYLSLVQNALEGAGDSV train_WT_idx002421 train +2-acetolactate CC(=O)OC[C@H](N)C(=O)O MSKIFEDNSLTIGHTPLVRLNRIGNGRILAKVESRNPSFSVKCRIGANMIWDAEKRGVLKPGVELVEPTSGNTGIALAYVAAARGYKLTLTMPETMSIERRKLLKALGANLVLTEGAKGMKGAIQKAEEIVASNPEKYLLLQQFSNPANPEIHEKTTGPEIWEDTDGQVDVFIAGVGTGGTLTGVSRYIKGTKGKTDLISVAVEPTDSPVIAQALAGEEIKPGPHKIQGIGAGFIPANLDLKLVDKVIGITNEEAISTARRLMEEEGILAGISSGAAVAAALKLQEDESFTNKNIVVILPSSGERYLSTALFADLFTEKELQQ train_WT_idx002423 train +2-acetolactate N[C@@H](CCl)C(=O)O MSKIYEDNSLTIGHTPLVRLNRIGNGRILAKVESRNPSFSVKCRIGANMIWDAEKRGVLKPGVELVEPTSGNTGIALAYVAAARGYKLTLTMPETMSIERRKLLKALGANLVLTEGAKGMKGAIQKAEEIVASDPQKYLLLQQFSNPANPEIHEKTTGPEIWEDTDGQVDVFISGVGTGGTLTGVTRYIKGTKGKTDLITVAVEPTDSPVIAQALAGEEIKPGPHKIQGIGAGFIPGNLDLKLIDKVVGITNEEAISTARRLMEEEGILAGISSGAAVAAALKLQEDESFTNKNIVVILPSSGERYLSTALFADLFTEKELQQ train_WT_idx002424 train +(s)-2-acetolactate N#C[S-] MSKIYEDNSLTIGHTPLVRLNRIGNGRILAKVESRNPSFSVKCRIGANMIWDAEKRGVLKPGVELVEPTSGNTGIALAYVAAARGYKLTLTMPETMSIERRKLLKALGANLVLTEGAKGMKGAIQKAEEIVASDPQKYLLLQQFSNPANPEIHEKTTGPEIWEDTDGQVDVFISGVGTGGTLTGVTRYIKGTKGKTDLITVAVEPTDSPVIAQALAGEEIKPGPHKIQGIGAGFIPGNLDLKLIDKVVGITNEEAISTARRLMEEEGILAGISSGAAVAAALKLQEDESFTNKNIVVILPSSGERYLSTALFADLFTEKELQQ train_WT_idx002425 train +nadp+ CC(=O)[O-] MSKIYEDNSLTIGHTPLVRLNRIGNGRILAKVESRNPSFSVKCRIGANMIWDAEKRGVLKPGVELVEPTSGNTGIALAYVAAARGYKLTLTMPETMSIERRKLLKALGANLVLTEGAKGMKGAIQKAEEIVASDPQKYLLLQQFSNPANPEIHEKTTGPEIWEDTDGQVDVFISGVGTGGTLTGVTRYIKGTKGKTDLITVAVEPTDSPVIAQALAGEEIKPGPHKIQGIGAGFIPGNLDLKLIDKVVGITNEEAISTARRLMEEEGILAGISSGAAVAAALKLQEDESFTNKNIVVILPSSGERYLSTALFADLFTEKELQQ train_WT_idx002426 train +3-hydroxy-3-methyl-2-oxobutanoate O=C(O)c1cc(S)ccc1[N+](=O)[O-] MSKIYEDNSLTIGHTPLVRLNRIGNGRILAKVESRNPSFSVKCRIGANMIWDAEKRGVLKPGVELVEPTSGNTGIALAYVAAARGYKLTLTMPETMSIERRKLLKALGANLVLTEGAKGMKGAIQKAEEIVASDPQKYLLLQQFSNPANPEIHEKTTGPEIWEDTDGQVDVFISGVGTGGTLTGVTRYIKGTKGKTDLITVAVEPTDSPVIAQALAGEEIKPGPHKIQGIGAGFIPGNLDLKLIDKVVGITNEEAISTARRLMEEEGILAGISSGAAVAAALKLQEDESFTNKNIVVILPSSGERYLSTALFADLFTEKELQQ train_WT_idx002427 train +mn2+ N[C@@H](CS)C(=O)O MSKIYEDNSLTIGHTPLVRLNRIGNGRILAKVESRNPSFSVKCRIGANMIWDAEKRGVLKPGVELVEPTSGNTGIALAYVAAARGYKLTLTMPETMSIERRKLLKALGANLVLTEGAKGMKGAIQKAEEIVASDPQKYLLLQQFSNPANPEIHEKTTGPEIWEDTDGQVDVFISGVGTGGTLTGVTRYIKGTKGKTDLITVAVEPTDSPVIAQALAGEEIKPGPHKIQGIGAGFIPGNLDLKLIDKVVGITNEEAISTARRLMEEEGILAGISSGAAVAAALKLQEDESFTNKNIVVILPSSGERYLSTALFADLFTEKELQQ train_WT_idx002428 train +isocitrate CC(=O)OC[C@H](N)C(=O)O MNTLEQTIGNTPLVKLQRLGPDNGSEIWVKLEGNNPAGSVKDRAALSMIVEAEKRGEIKPGDVLIEATSGNTGIALAMIAALKGYRMKLLMPDNMSQERRAAMRAYGAELILVTKEQGMEGARDLALAMSERGEGKLLDQFNNPDNPYAHYTTTGPEIWRQTSGRITHFVSSMGTTGTITGVSRFLREQEKPVTIVGLQPEEGSSIPGIRRWPAEYMPGIFNASLVDEVLDIHQNDAENTMRELAVREGIFCGVSSGGAVAGALRVARATPGAIVVAIICDRGDRYLSTGVFGEEHFSQGAGI train_WT_idx002430 train +d-fructose N#C[S-] MNTLEQTIGNTPLVKLQRLGPDNGSEIWVKLEGNNPAGSVKDRAALSMIVEAEKRGEIKPGDVLIEATSGNTGIALAMIAALKGYRMKLLMPDNMSQERRAAMRAYGAELILVTKEQGMEGARDLALAMSERGEGKLLDQFNNPDNPYAHYTTTGPEIWRQTSGRITHFVSSMGTTGTITGVSRFLREQEKPVTIVGLQPEEGSSIPGIRRWPAEYMPGIFNASLVDEVLDIHQNDAENTMRELAVREGIFCGVSSGGAVAGALRVARATPGAIVVAIICDRGDRYLSTGVFGEEHFSQGAGI train_WT_idx002431 train +nadh O=C(O)c1cc(S)ccc1[N+](=O)[O-] MNTLEQTIGNTPLVKLQRLGPDNGSEIWVKLEGNNPAGSVKDRAALSMIVEAEKRGEIKPGDVLIEATSGNTGIALAMIAALKGYRMKLLMPDNMSQERRAAMRAYGAELILVTKEQGMEGARDLALAMSERGEGKLLDQFNNPDNPYAHYTTTGPEIWRQTSGRITHFVSSMGTTGTITGVSRFLREQEKPVTIVGLQPEEGSSIPGIRRWPAEYMPGIFNASLVDEVLDIHQNDAENTMRELAVREGIFCGVSSGGAVAGALRVARATPGAIVVAIICDRGDRYLSTGVFGEEHFSQGAGI train_WT_idx002432 train +nad+ Cl MNTLEQTIGNTPLVKLQRLGPDNGSEIWVKLEGNNPAGSVKDRAALSMIVEAEKRGEIKPGDVLIEATSGNTGIALAMIAALKGYRMKLLMPDNMSQERRAAMRAYGAELILVTKEQGMEGARDLALAMSERGEGKLLDQFNNPDNPYAHYTTTGPEIWRQTSGRITHFVSSMGTTGTITGVSRFLREQEKPVTIVGLQPEEGSSIPGIRRWPAEYMPGIFNASLVDEVLDIHQNDAENTMRELAVREGIFCGVSSGGAVAGALRVARATPGAIVVAIICDRGDRYLSTGVFGEEHFSQGAGI train_WT_idx002433 train +3-phosphohydroxypyruvate CC(=O)[O-] MNTLEQTIGNTPLVKLQRLGPDNGSEIWVKLEGNNPAGSVKDRAALSMIVEAEKRGEIKPGDVLIEATSGNTGIALAMIAALKGYRMKLLMPDNMSQERRAAMRAYGAELILVTKEQGMEGARDLALAMSERGEGKLLDQFNNPDNPYAHYTTTGPEIWRQTSGRITHFVSSMGTTGTITGVSRFLREQEKPVTIVGLQPEEGSSIPGIRRWPAEYMPGIFNASLVDEVLDIHQNDAENTMRELAVREGIFCGVSSGGAVAGALRVARATPGAIVVAIICDRGDRYLSTGVFGEEHFSQGAGI train_WT_idx002434 train +3-phospho-d-glycerate Cl MSKIYEDNSLTIGHTPLVRLNRIGNGRILAKVESRNPSFSVKCRIGANMIWDAEKRGVLKPGVELVEPTSGNTGIALAYVAAARGYKLTLTMPETMSIERRKLLKALGANLVLTEGAKGMKGAIQKAEEIVASDPQKYLLLQQFSNPANPEIHEKTTGPEIWEDTDGQVDVFISGVGTGGTLTGVTRYIKGTKGKTDLITVAVEPTDSPVIAQALAGEEIKPGPHKIQGIGAGFIPGNLDLKLIDKVVGITNEEAISTARRLMEEEGILAGISSGAAVAAALKLQEDESFTNKNIVVILPSSGERYLSTALFADLFTEKELQQ train_WT_idx002435 train +nad+ [S-2] MSTLEQTIGNTPLVKLQRMGPDNGSEVWLKLEGNNPAGSVKDRAALSMIVEAEKRGEIKPGDVLIEATSGNTGIALAMIAALKGYRMKLLMPDNMSQERRAAMRAYGAELILVTKEQGMEGARDLALEMANRGEGKLLDQFNNPDNPYAHYTTTGPEIWQQTGGRITHFVSSMGTTGTITGVSRFMREQSKPVTIVGLQPEEGSSIPGIRRWPTEYLPGIFNASLVDEVLDIHQRDAENTMRELAVREGIFCGVSSGGAVAGALRVAKANPDAVVVAIICDRGDRYLSTGVFGEEHFSQGAGI train_WT_idx002439 train +nad+ [S-2] MATCIDTCRTGNTQDDDSRFCCIKNFFRPGFSVNRKIHHTQIEDDDDVWIKMLEEAKSDVKQEPILSNYYYASITSHRSLESALAHILSVKLSNLNLPSNTLFELFISVLEESPEIIESTKQDLIAVKERDPACISYVHCFLGFKGFLACQAHRIAHTLWKQNRKIVALLIQNRVSESFAVDIHPGAKIGKGILLDHATGVVIGETAVVGDNVSILHGVTLGGTGKQSGDRHPKIGDGVLIGAGSCILGNITIGEGAKIGSGSVVVKDVPARTTAVGNPARLIGGKENPRKHDKIPCLTMDQTSYLTEWSDYVI train_WT_idx002440 train +3-phospho-d-glycerate CC(=O)OC[C@H](N)C(=O)O MSRELMVETGGELIGNTPLLKLNKIGKDLGASIAVKVEYMNPACSVKDRIAFNMIDTAEKAGLITPGKTVLIEPTSGNMGIALAYCGKLRGYKVILTMPASMSIERRCLLKAYGAEVILTDPATAVKGAVQRAEELRDVIPNAYILNQFGNPANPEAHYKTTGPEIWRQTQGKVDIVCFGVGSGGTCTGVGRFLKEKNPSVQVFPVEPFESSVINGLPHSPHKIQGMGTGMIPDILDLTLFSEALRVHSDDAIAMAKKLADEESILGGISSGANVCAAVQLAKRPENKGKLIVTTVNSFGERYLSTALYAELRDNAANMKQLNLDDSIKIAKEYLGI train_WT_idx002441 train +3-phospho-d-glycerate CC(=O)OC[C@H](N)C(=O)O MADRNSIGENAAALIGNTPMVYINKLTKGLPGTVAVKIEYMNPAGSVKDRIGAAMLAAAEKDGTVIPGVTTLIEPTSGNTGIALAFVAAAKGYRCIVTMPASMSGERRTLLKAYGSEVVLTDPAKGMKGAIDMANQLKENIPGSIILAQFDNPNNPLVHYQTTGPEIWRQTKGTVDAVVFGVGTGGTITGVGRYLQEQNPGVRVFAVEPEESAILSGRPAGPHKIQGIGAGFAPAVLDTKIYEDVIRIHSDEAIVMAQRLSYEEGLLGGISSGANVAAALQLAARPEMAGKLIVTCLPSCGERYMTSPLYTDIRESAMALAVESLEANLKKLCLHNYDIME train_WT_idx002443 train +3-phospho-d-glycerate N[C@@H](CSS(=O)(=O)O)C(=O)O MSRELMVETGGELIGNTPLLKLNKIGKDLGASIAVKVEYMNPACSVKDRIAFNMIDTAEKAGLITPGKTVLIEPTSGNMGIALAYCGKLRGYKVILTMPASMSIERRCLLKAYGAEVILTDPATAVKGAVQRAEELRDVIPNAYILNQFGNPANPEAHYKTTGPEIWRQTQGKVDIVCFGVGSGGTCTGVGRFLKEKNPSVQVFPVEPFESSVINGLPHSPHKIQGMGTGMIPDILDLTLFSEALRVHSDDAIAMAKKLADEESILGGISSGANVCAAVQLAKRPENKGKLIVTTVNSFGERYLSTALYAELRDNAANMKQLNLDDSIKIAKEYLGI train_WT_idx002444 train +nad+ S MADRNSIGENAAALIGNTPMVYINKLTKGLPGTVAVKIEYMNPAGSVKDRIGAAMLAAAEKDGTVIPGVTTLIEPTSGNTGIALAFVAAAKGYRCIVTMPASMSGERRTLLKAYGSEVVLTDPAKGMKGAIDMANQLKENIPGSIILAQFDNPNNPLVHYQTTGPEIWRQTKGTVDAVVFGVGTGGTITGVGRYLQEQNPGVRVFAVEPEESAILSGRPAGPHKIQGIGAGFAPAVLDTKIYEDVIRIHSDEAIVMAQRLSYEEGLLGGISSGANVAAALQLAARPEMAGKLIVTCLPSCGERYMTSPLYTDIRESAMALAVESLEANLKKLCLHNYDIME train_WT_idx002445 train +nad+ S MSRELMVQDSGDTIGNTPLVLLRNISKGLDARIAVKVEYLNPSCSVKDRIAKSMVDEAEKAGTIVPGKTVLVEGTSGNLGIALAHIGKIRGYKVILVMPATMSVERRAMLRAYGAEVILSDPAEGHPGVIKKVEMLVDKLPNAHCLDQFSNPANPAAHYRTTGPEIWRQTEGKVDIVCFGVGSSGTVTGVGRYLREQNPNIEIYPVEPYESSVLSGLPRGPHKIQGIGAGIVPGNVDRSLFTEILRIKSDDAMQMARRLADEEAILGGISSGANVVAAVELASRPENKGKLIVTTVNSFAERYFTTELYSDVLNEVSQLTFSSDDEAMGIAKKYLGL train_WT_idx002446 train +nad+ [C-]#N MADRNSIGENAAALIGNTPMVYINKLTKGLPGTVAVKIEYMNPAGSVKDRIGAAMLAAAEKDGTVIPGVTTLIEPTSGNTGIALAFVAAAKGYRCIVTMPASMSGERRTLLKAYGSEVVLTDPAKGMKGAIDMANQLKENIPGSIILAQFDNPNNPLVHYQTTGPEIWRQTKGTVDAVVFGVGTGGTITGVGRYLQEQNPGVRVFAVEPEESAILSGRPAGPHKIQGIGAGFAPAVLDTKIYEDVIRIHSDEAIVMAQRLSYEEGLLGGISSGANVAAALQLAARPEMAGKLIVTCLPSCGERYMTSPLYTDIRESAMALAVESLEANLKKLCLHNYDIME train_WT_idx002447 train +nad+ [C-]#N MSRELMVQDSGDTIGNTPLVLLRNISKGLDARIAVKVEYLNPSCSVKDRIAKSMVDEAEKAGTIVPGKTVLVEGTSGNLGIALAHIGKIRGYKVILVMPATMSVERRAMLRAYGAEVILSDPAEGHPGVIKKVEMLVDKLPNAHCLDQFSNPANPAAHYRTTGPEIWRQTEGKVDIVCFGVGSSGTVTGVGRYLREQNPNIEIYPVEPYESSVLSGLPRGPHKIQGIGAGIVPGNVDRSLFTEILRIKSDDAMQMARRLADEEAILGGISSGANVVAAVELASRPENKGKLIVTTVNSFAERYFTTELYSDVLNEVSQLTFSSDDEAMGIAKKYLGL train_WT_idx002448 train +nad+ [C-]#N MSRELMVETGGELIGNTPLLKLNKIGKDLGASIAVKVEYMNPACSVKDRIAFNMIDTAEKAGLITPGKTVLIEPTSGNMGIALAYCGKLRGYKVILTMPASMSIERRCLLKAYGAEVILTDPATAVKGAVQRAEELRDVIPNAYILNQFGNPANPEAHYKTTGPEIWRQTQGKVDIVCFGVGSGGTCTGVGRFLKEKNPSVQVFPVEPFESSVINGLPHSPHKIQGMGTGMIPDILDLTLFSEALRVHSDDAIAMAKKLADEESILGGISSGANVCAAVQLAKRPENKGKLIVTTVNSFGERYLSTALYAELRDNAANMKQLNLDDSIKIAKEYLGI train_WT_idx002449 train +nad+ [S-2] MASVSRRLLRRETIPCFSHTVRKLFSTVGSPSFAQRLRDLPKDFPSTNAKRDASLLIGKTPLVFLNKVTEGCEAYVAAKQEHFQPTCSIKDRPAIAMIADAEKKKLIIPGKTTLIEPTSGNMGISLAFMAAMKGYRIIMTMPSYTSLERRVTMRSFGAELVLTDPAKGMGGTVKKAYDLLDSTPDAFMCQQFANPANTQIHFDTTGPEIWEDTLGNVDIFVMGIGSGGTVSGVGRYLKSKNPNVKIYGVEPAESNILNGGKPGPHAITGNGVGFKPEILDMDVMESVLEVSSEDAIKMARELALKEGLMVGISSGANTVAAIRLAKMPENKGKLIVTIHASFGERYLSSVLFDELRKEAEEMKPVSVD train_WT_idx002450 train +3-phospho-d-glycerate CC(=O)OC[C@H](N)C(=O)O MEEDRCSIKDDATQLIGNTPMVYLNNIVDGCVARIAAKLEMMEPCSSVKERIAYGMIKDAEDKGLITPGKSTLIEATSGNTGIGLAFIGAAKGYKVVLTMPSSMSLERKIILLALGAEVHLTDPSKGVQGIIDKAEEICSKNPDSIMLEQFKNPSNPQTHYRTTGPEIWRDSAGEVDILVAGVGTGGTLSGSGRFLKEKNKDFKVYGVEPTESAVISGGKPGTHLIQGIGAGLIPDNLDFNVLDEVIQVTSVEAIETAKLLALKEGLLVGISSGAAAAAAIKVAKRPENAGKLIVVIFPSGGERYLSTSLFESVRHEAENLPIQ train_WT_idx002451 train +nad+ CC(=O)OC[C@H](N)C(=O)O MATSGIQTKVPGIVSGFIGAIGRTPLIRLNTLSNETGCNILAKAEFQNPGGSVKDRAAYYVVRDAEKKGKLSRGGTIVEGTAGNTGIGLAHIARARGYKCVIYMPNTQSQAKIDTLKFLGAEVHPVPVAPFSNPLNYNHQARRHAESTPNASWTDQFDNVANLLSHYETTGPEIWDQTKGTVDGFTCSTGTGGTFAGVTKYLKEKSDGRVASFVADPPGSVLYSHIKTKGKHPDNKGSSFTEGIGQGRITGNVQPVYDLIDDAMKIPDEKSINMFFRLLDQEGLFLGGSSCLNVVAAVEMAKILGPGKTVVTILCDSGHKYATRLFSRSFLESKKLFDVIEPQYKKYIVLP train_WT_idx002452 train +nad+ N[C@@H](CS)C(=O)O MTRKQATIAVRSGLNDDEQYGCVVPPIHLSSTYNFTGFNEPRAHDYSRRGNPTRDVVQRALAELEGGAGAVLTNTGMSAIHLVTTVFLKPGDLLVAPHDCYGGSYRLFDSLAKRGCYRVLFVDQGDEQALRAALAEKPKLVLVESPSNPLLRVVDIAKICHLAREVGAVSVVDNTFLSPALQNPLALGADLVLHSCTKYLNGHSDVVAGVVIAKDPDVVTELAWWANNIGVTGGAFDSYLLLRGLRTLVPRMELAQRNAQAIVKYLQTQPLVKKLYHPSLPENQGHEIAARQQKGFGAMLSFELDGDEQTLRRFLGGLSLFTLAESLGGVESLISHAATMTHAGMAPEARAAAGISETLLRISTGIEDGEDLIADLENGFRAANKG train_WT_idx002453 train +nad+ N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O MTRKQATIAVRSGLNDDEQYGCVVPPIHLSSTYNFTGFNEPRAHDYSRRGNPTRDVVQRALAELEGGAGAVLTNTGMSAIHLVTTVFLKPGDLLVAPHDCYGGSYRLFDSLAKRGCYRVLFVDQGDEQALRAALAEKPKLVLVESPSNPLLRVVDIAKICHLAREVGAVSVVDNTFLSPALQNPLALGADLVLHSCTKYLNGHSDVVAGVVIAKDPDVVTELAWWANNIGVTGGAFDSYLLLRGLRTLVPRMELAQRNAQAIVKYLQTQPLVKKLYHPSLPENQGHEIAARQQKGFGAMLSFELDGDEQTLRRFLGGLSLFTLAESLGGVESLISHAATMTHAGMAPEARAAAGISETLLRISTGIEDGEDLIADLENGFRAANKG train_WT_idx002454 train +succinate semialdehyde N[C@@H](CS)C(=O)O MAVSSFQCPTIFSSSSISGFQCRSDPDLVGSPVGGSSRRRVHASAGISSSFTGDAGLSSRILRFPPNFVRQLSIKARRNCSNIGVAQIVAAKWSNNPSSALPSAAAAAATSSASAVSSAASAAAASSAAAAPVAAAPPVVLKSVDEEVVVAEEGIREKIGSVQLTDSKHSFLSSDGSLTVHAGERLGRGIVTDAITTPVVNTSAYFFKKTAELIDFKEKRSVSFEYGRYGNPTTVVLEDKISALEGAESTLVMASGMCASTVMLLALVPAGGHIVTTTDCYRKTRIFMENFLPKLGITVTVIDPADIAGLEAAVNEFKVSLFFTESPTNPFLRCVDIELVSKICHKRGTLVCIDGTFATPLNQKALALGADLVVHSATKYIGGHNDVLAGCICGSLKLVSEIRNLHHVLGGTLNPNAAYLIIRGMKTLHLRVQQQNSTAFRMAEILEAHPKVSHVYYPGLPSHPEHELAKRQMTGFGGVVSFEIDGDIETTIKFVDSLKIPYIAPSFGGCESIVDQPAIMSYWDLPQEERLKYGIKDNLVRFSFGVEDFEDVKADILQALEAI train_WT_idx002455 train +2-carboxybenzaldehyde Cc1ncc(COP(=O)(O)O)c(C=O)c1O MHMQTKLIHGGISEDATTGAVSVPIYQTSTYRQDAIGHHKGYEYSRSGNPTRFALEELIADLEGGVKGFAFASGLAGIHAVFSLLQSGDHVLLGDDVYGGTFRLFNKVLVKNGLSCTIIDTSDLSQIKKAIKPNTKALYLETPSNPLLKITDLAQCASVAKDHGLLTIVDNTFATPYYQNPLLLGADIVVHSGTKYLGGHSDVVAGLVTTNNEALAQEIAFFQNAIGGVLGPQDSWLLQRGIKTLGLRMQAHQKNALCVAEFLEKHPKVERVYYPGLPTHPNYELAKKQMRGFSGMLSFTLKNDSEATPFVESLKLFILGESLGGVESLVGVPAFMTHACIPKTQREAAGIRDGLVRLSVGIEHEQDLLEDLEQAFAKIS train_WT_idx002456 train +isatin C=C(OP(=O)(O)O)C(=O)O MKTSKTKTPKSVLIAGPCVIESLENLRSIATKLQPLANNERLDFYFKASFDKANRTSLESYRGPGLEKGLEMLQTIKEEFGYKILTDVHESYQASVAAKVADILQIPAFLCRQTDLIVEVSQTNAIVNIKKGQFMNPKDMQYSVLKALKTRDKSIQSPTYETALKNGVWLCERGSSFGYGNLVVDMRSLKIMREFAPVIFDATHSVQMPGGANGKSSGDSSFAPILARAAAAVGIDGLFAETHVDPKNALSDGANMLKPDELEQLVTDMLKIQNLF train_WT_idx002459 train +2-carboxybenzaldehyde O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MKQKVVSIGDINVANDLPFVLFGGMNVLESRDLAMRICEHYVTVTQKLGIPYVFKASFDKANRSSIHSYRGPGLEEGMKIFQELKQTFGVKIITDVHEPSQAQPVADVVDVIQLPAFLARQTDLVEAMAKTGAVINVKKPQFVSPGQMGNIVDKFKEGGNEKVILCDRGANFGYDNLVVDMLGFSIMKKVSGNSPVIFDVTHALQCRDPFGAASGGRRAQVAELARAGMAVGLAGLFIEAHPDPEHAKCDGPSALPLAKLEPFLKQMKAIDDLVKGFEELDTSK train_WT_idx002461 train +isatin [Cd+2] MEKFLIIAGPCAIESESLVLRVAEKIRELQDKFRDVEFVFKSSFDKANRSSIHSFRGHGLDYGLKALRRVKEEFGLKTTTDIHESWQAEPVGEVVDIIQIPAFLCRQTDLLLAAAKTGKPVNVKKGQFLAPWDTKNVVEKLKFGGAKEIYLTERGTSFGYNNLVVDFRSLPIMKQYAKVIYDATHSVQLPGGLGDKSGGMREFIFPLLRAAVAVGCDGVFMETHPEPEKALSDSATQLPLGELDGIVEAILEIKQVAEKYYEKPANV train_WT_idx002462 train +nadph O=C[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MEKFLIIAGPCAIESESLVLRVAEKIRELQDKFRDVEFVFKSSFDKANRSSIHSFRGHGLDYGLKALRRVKEEFGLKTTTDIHESWQAEPVGEVVDIIQIPAFLCRQTDLLLAAAKTGKPVNVKKGQFLAPWDTKNVVEKLKFGGAKEIYLTERGTSFGYNNLVVDFRSLPIMKQYAKVIYDATHSVQLPGGLGDKSGGMREFIFPLLRAAVAVGCDGVFMETHPEPEKALSDSATQLPLGELDGIVEAILEIKQVAEKYYEKPANV train_WT_idx002463 train +dimethylglyoxal C=C(OP(=O)(O)O)C(=O)O MEKFLIIAGPCAIESESLVLRVAEKIRELQDKFRDVEFVFKSSFDKANRSSIHSFRGHGLDYGLKALRRVKEEFGLKTTTDIHESWQAEPVGEVVDIIQIPAFLCRQTDLLLAAAKTGKPVNVKKGQFLAPWDTKNVVEKLKFGGAKEIYLTERGTSFGYNNLVVDFRSLPIMKQYAKVIYDATHSVQLPGGLGDKSGGMREFIFPLLRAAVAVGCDGVFMETHPEPEKALSDSATQLPLGELDGIVEAILEIKQVAEKYYEKPANV train_WT_idx002464 train +nadh C=C(OP(=O)(O)O)C(=O)O MKQKVVSIGDINVANDLPFVLFGGMNVLESRDLAMRICEHYVTVTQKLGIPYVFKASFDKANRSSIHSYRGPGLEEGMKIFQELKQTFGVKIITDVHEPSQAQPVADVVDVIQLPAFLARQTDLVEAMAKTGAVINVKKPQFVSPGQMGNIVDKFKEGGNEKVILCDRGANFGYDNLVVDMLGFSIMKKVSGNSPVIFDVTHALQCRDPFGAASGGRRAQVAELARAGMAVGLAGLFIEAHPDPEHAKCDGPSALPLAKLEPFLKQMKAIDDLVKGFEELDTSK train_WT_idx002465 train +succinate semialdehyde [Mn+2] MEKFLIIAGPCAIESESLVLRVAEKIRELQDKFRDVEFVFKSSFDKANRSSIHSFRGHGLDYGLKALRRVKEEFGLKTTTDIHESWQAEPVGEVVDIIQIPAFLCRQTDLLLAAAKTGKPVNVKKGQFLAPWDTKNVVEKLKFGGAKEIYLTERGTSFGYNNLVVDFRSLPIMKQYAKVIYDATHSVQLPGGLGDKSGGMREFIFPLLRAAVAVGCDGVFMETHPEPEKALSDSATQLPLGELDGIVEAILEIKQVAEKYYEKPANV train_WT_idx002466 train +l-lactate O=C[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MKTSNTKTPKPVLIAGPCVIESLENLRSIAIKLQPLANNERLDFYFKASFDKANRTSLESYRGPGLEKGLEMLQTIKDEFGYKILTDVHESYQASVAAKVADILQIPAFLCRQTDLIVEVSQTNAIVNIKKGQFMNPKDMQYSVLKALKTRDSSIQSPTYETALKNGVWLCERGSSFGYGNLVVDMRSLKIMREFAPVIFDATHSVQMPGGANGKSSGDSSFPPILPRAAAAVGIDGLFAETHIDPKNALSDGANMLKPDELEHLVTDMLKIQNLF train_WT_idx002467 train +l-lactate [Mn+2] MASSSSFTYYCPPSSSPVWSEPLYSLRPEHARERLQDDSVETVTSIEQAKVEEKIQEVFSSYKFNHLVPRLVLQREKHFHYLKRGLRQLTDAYECLDASRPWLCYWILHSLELLDEPIPQIVATDVCQFLELCQSPDGGFGGGPGQYPHLAPTYAAVNALCIIGTEEAYNVINREKLLQYLYSLKQPDGSFLMHVGGEVDVRSAYCAASVASLTNIITPDLFEGTAEWIARCQNWEGGIGGVPGMEAHGGYTFCGLAALVILKKERSLNLKSLLQWVTSRQMRFEGGFQGRCNKLVDGCYSFWQAGLLPLLHRALHAQGDPALSMSHWMFHQQALQEYILMCCQCPAGGLLDKPGKSRDFYHTCYCLSGLSIAQHFGSGAMLHDVVMGVPENVLQPTHPVYNIGPDKVIQATTHFLQKPVPGFEECEDAVTSDPATD train_WT_idx002469 train +l-lactate [Mn+2] MAATEGVGESAPGGEPGQPEQPPPPPPPPPAQQPQEEEMAAEAGEAAASPMDDGFLSLDSPTYVLYRDRAEWADIDPVPQNDGPSPVVQIIYSEKFRDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLRSLQKDLQEEMNYIIAIIEEQPKNYQVWHHRRVLVEWLKDPSQELEFIADILNQDAKNYHAWQHRQWVIQEFRLWDNELQYVDQLLKEDVRNNSVWNQRHFVISNTTGYSDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSRYPNLLNQLLDLQPSHSSPYLIAFLVDIYEDMLENQCDNKEDILNKALELCEILAKEKDTIRKEYWRYIGRSLQSKHSRESDIPASV train_WT_idx002470 train +hexacyanoferrate(iii) C=C(OP(=O)(O)O)C(=O)O MRKIVINGGLPLQGEITISGAKNSVVALIPAIILADDVVTLDCVPDISDVASLVEIMELMGATVKRYDDVLEIDPRGVQNIPMPYGKINSLRASYYFYGSLLGRFGEATVGLPGGCDLGPRPIDLHLKAFEAMGATASYEGDNMKLSAKDTGLHGASIYMDTVSVGATINTMIAAVKANGRTIIENAAREPEIIDVATLLNNMGAHIRGAGTNIIIIDGVERLHGTRHQVIPDRIEAGTYISLAAAVGKGIRINNVLYEHLEGFVAKLEEMGVRMTVSEDSIFVEEQSNLKAINIKTAPYPGFATDLQQPLTPLLLRANGRGTIVDTIYEKRVNHVFELAKMDADISTTNGHILYTGGRDLRGASVKATDLRAGAALVIAGLMAEGKTEITNIEFILRGYSDIIEKLRNLGADIRLVED train_WT_idx002471 train +ammonium sulfate CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O MDKIVIKGGNKLTGEVKVEGAKNAVLPILTASLLASDKPSKLVNVPALSDVETINNVLTTLNADVTYKKDENAVVVDATKTLNEEAPYEYVSKMRASILVMGPLLARLGHAIVALPGGCAIGSRPIEQHIKGFEALGAEIHLENGNIYANAKDGLKGTSIHLDFPSVGATQNIIMAASLAKGKTLIENAAKEPEIVDLANYINEMGGRITGAGTDTITINGVESLHGVEHAIIPDRIEAGTLLIAGAITRGDIFVRGAIKEHMASLVYKLEEMGVELDYQEDGIRVRAEGELQPVDIKTLPHPGFPTDMQSQMMALLLTANGHKVVTETVFENRFMHVAEFKRMNANINVEGRSAKLEGKSQLQGAQVKATDLRAAAALILAGLVADGKTSVTELTHLDRGYVDLHGKLKQLGADIERIND train_WT_idx002472 train +ammonium sulfate C[S+](CCCN)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MDYGMYFFEHVTPYETLVRRMERVIASGKTPFQDYFLFESKGFGKVLILDKDVQSTERDEYIYHETLVHPAMLTHPEPKRVLIVGGGEGATLREVLKHPTVEKAVMVDIDGELVEVAKRHMPEWHQGAFDDPRAVLVIDDARAYLERTEERYDVVIIDLTDPVGEDNPARLLYTVEFYRLVKAHLNPGGVMGMQAGMILLTHHRVHPVVHRTVREAFRYVRSYKNHIPGFFLNFGFLLASDAFDPAAFSEGVIEARIRERNLALRHLTAPYLEAMFVLPKDLLEALEKETMVSTDQNPFYVTPEGEARQAPYKG train_WT_idx002474 train +ammonium sulfate Cc1ncc(COP(=O)(O)O)c(C=O)c1O MAATTTTSSSSRIAYSRHNIPGLHSDSLNPKSISFSSNLHTFSLKSSGSRRQLYSRRTGAVVIMQSMDKVEVDISLSPRVNSVKPSKTVAITDQATALVQAGVPVIRLAAGEPDFDTPAPIVEAGINAIREGHTRYTPNAGTMELRSAISHKLKEENGLSYTPDQILVSNGAKQSIIQAVLAVCSPGDEVLIPAPYWVSYPEMARLADATPVILPTSISEDFLLDPKLLESKLTEKSRLLILCSPSNPTGSVYPRKLLEQIAEIVARHPRLLVISDEIYEHIIYAPATHTSFASLPGMWDRTLTVNGFSKAFAMTGWRLGYIAGPKHFIAACNKIQSQFTSGASSISQKAAVAALGLGYAGGELVATMVKSFRERRDYLVKSFGEIEGVKISEPRGAFYLFIDLSSYYGVEVDGFGSINNSESLCRYLLDKAQVALVPGDAFGDDTCIRISYAASLSTLQAAVERIKKALVTIKPPVPV train_WT_idx002479 train +phenazine ethosulfate O=C(O)CCC(=O)C(=O)O MASQSSVAVISSAAARGESFPDSKKPIGSVRFQQPLRLSFSYCKSGNMSSRICAMAKPNDAETLSSSVDMSLSPRVQSLKPSKTMVITDLAATLVQSGVPVIRLAAGEPDFDTPKVVAEAGINAIREGFTRYTLNAGITELREAICRKLKEENGLSYAPDQILVSNGAKQSLLQAVLAVCSPGDEVIIPAPYWVSYTEQARLADATPVVIPTKISNNFLLDPKDLESKLTEKSRLLILCSPSNPTGSVYPKSLLEEIARIIAKHPRLLVLSDEIYEHIIYAPATHTSFASLPDMYERTLTVNGFSKAFAMTGWRLGYLAGPKHIVAACSKLQGQVSSGASSIAQKAGVAALGLGKAGGETVAEMVKAYRERRDFLVKSLGDIKGVKISEPQGAFYLFIDFSAYYGSEAEGFGLINDSSSLALYFLDKFQVAMVPGDAFGDDSCIRISYATSLDVLQAAVEKIRKALEPLRATVSV train_WT_idx002480 train +phenazine ethosulfate O=C(O)CCC(=O)C(=O)O MDSVFSNVARAPEDPILGVTVAYNNDPSPVKINLGVGAYRTEEGKPLVLDVVRKAEQQLVNDPSRVKEYIPIVGISDFNKLSAKLILGADSPAITESRVTTVQCLSGTGSLRVGAEFLKTHYHQSVIYIPKPTWGNHPKVFNLAGLSVEYFRYYDPATRGLDFKGLLEDLGAAPSGAIVLLHACAHNPTGVDPTSEQWEQIRQLMRSKSLLPFFDSAYQGFASGSLDTDAQSVRTFVADGGECLIAQSYAKNMGLYGERVGALSIVCKSADVASKVESQVKLVVRPMYSSPPIHGASIVATILKSSDMYNNWTIELKEMADRIKSMRQQLFEAIQARGTPGDWSHIIKQIGMFTFTGLNKEQVEFMTKEFHIYMTSDGRISMAGLSSKTVPHLADAMHAAVTRLG train_WT_idx002481 train +phenazine ethosulfate O=C(O)CCC(=O)C(=O)O MATEQTAITRATFDEVILPVYAPADFIPVKGKGSRVWDQQGKEYIDFAGGIAVTALGHCHPALVEALKSQGETLWHTSNVFTNEPALRLGRKLIDATFAERVLFMNSGTEANETAFKLARHYACVRHSPFKTKIIAFHNAFHGRSLFTVSVGGQPKYSDGFGPKPADIIHVPFNDLHAVKAVMDDHTCAVVVEPIQGEGGVQAATPEFLKGLRDLCDEHQALLVFDEVQCGMGRTGDLFAYMHYGVTPDILTSAKALGGGFPVSAMLTTQEIASAFHVGSHGSTYGGNPLACAVAGAAFDIINTPEVLQGIHTKRQQFVQHLQAIDEQFDIFSDIRGMGLLIGAELKPKYKGRARDFLYAGAEAGVMVLNAGADVMRFAPSLVVEEADIHEGMQRFAQAVGKVVA train_WT_idx002483 train +methanol N[C@@H](Cc1ccc(O)cc1)C(=O)O MSSWDVSMSNHAGLVFNPIRTVSDNAKPSPSPKPIIKLSVGDPTLDKNLLTSAAQIKKLKEAIDSQECNGYFPTVGSPEAREAVATWWRNSFVHKEELKSTIVKDNVVLCSGGSHGILMAITAICDAGDYALVPQPGFPHYETVCKAYGIGMHFYNCRPENDWEADLDEIRRLKDDKTKLLIVTNPSNPCGSNFSRKHVEDIVRLAEELRLPLFSDEIYAGMVFKGKDPNATFTSVADFETTVPRVILGGTAKNLVVPGWRLGWLLYVDPHGNGPSFLEGLKRVGMLVCGPCTVVQAALGEALLNTPQEHLDQIVAKIEESAMYLYNHIGECIGLAPTMPRGAMYLMSRIDLEKYRDIKTDVEFFEKLLEEENVQVLPGTIFHAPGFTRLTTTRPVEVYREAVERIKAFCQRHAAV train_WT_idx002484 train +methanol CC(C)CC(=O)C(=O)O MSSWDVSMSNHAGLVFNPIRTVSDNAKPSPSPKPIIKLSVGDPTLDKNLLTSAAQIKKLKEAIDSQECNGYFPTVGSPEAREAVATWWRNSFVHKEELKSTIVKDNVVLCSGGSHGILMAITAICDAGDYALVPQPGFPHYETVCKAYGIGMHFYNCRPENDWEADLDEIRRLKDDKTKLLIVTNPSNPCGSNFSRKHVEDIVRLAEELRLPLFSDEIYAGMVFKGKDPNATFTSVADFETTVPRVILGGTAKNLVVPGWRLGWLLYVDPHGNGPSFLEGLKRVGMLVCGPCTVVQAALGEALLNTPQEHLDQIVAKIEESAMYLYNHIGECIGLAPTMPRGAMYLMSRIDLEKYRDIKTDVEFFEKLLEEENVQVLPGTIFHAPGFTRLTTTRPVEVYREAVERIKAFCQRHAAV train_WT_idx002485 train +methanol N=C(O)CC[C@H](N)C(=O)O MCGIVGAIAQRDVAEILLEGLRRLEYRGYDSAGLAVVDAEGHMTRLRRLGKVQMLAQAAEEHPLHGGTGIAHTRWATHGEPSEVNAHPHVSEHIVVVHNGIIENHEPLREELKARGYTFVSETDTEVIAHLVNWELKQGGTLREAVLRAIPQLRGAYGTVIMDSRHPDTLLAARSGSPLVIGLGMGENFIASDQLALLPVTRRFIFLEEGDIAEITRRSVNIFDKTGAEVKRQDIESNLQYDAGDKGIYRHYMQKEIYEQPNAIKNTLTGRISHGQVDLSELGPNADELLSKVEHIQILACGTSYNSGMVSRYWFESLAGIPCDVEIASEFRYRKSAVRRNSLMITLSQSGETADTLAGLRLSKELGYLGSLAICNVPGSSLVRESDLALMTNAGTEIGVASTKAFTTQLTVLLMLVAKLSRLKGLDASIEHDIVHGLQALPSRIEQMLSQDKRIEALAEDFSDKHHALFLGRGDQYPIALEGALKLKEISYIHAEAYAAGELKHGPLALIDADMPVIVVAPNNELLEKLKSNIEEVRARGGQLYVFADQDAGFVSSDNMHIIEMPHVEEVIAPIFYTVPLQLLAYHVALIKGTDVDQPRNLAKSVTVE train_WT_idx002486 train +methanol N[C@@H](CC(=O)O)C(=O)O MSNNEFHQRRLSATPRGVGVMCNFFAQSAENATLKDVEGNEYIDFAAGIAVLNTGHRHPDLVAAVEQQLQQFTHTAYQIVPYESYVTLAEKINALAPVSGQAKTAFFTTGAEAVENAVKIARAHTGRPGVIAFSGGFHGRTYMTMALTGKVAPYKIGFGPFPGSVYHVPYPSDLHGISTQDSLDAIERLFKSDIEAKQVAAIIFEPVQGEGGFNVAPKELVAAIRRLCDEHGIVMIADEVQSGFARTGKLFAMDHYADKPDLMTMAKSLAGGMPLSGVVGNANIMDAPAPGGLGGTYAGNPLAVAAAHAVLNIIDKESLCERANQLGQRLKNTLIDAKESVPAIAAVRGLGSMIAVEFNDPQTGEPSAAIAQKIQQRALAQGLLLLTCGAYGNVIRFLYPLTIPDAQFDAAMKILQDALSD train_WT_idx002489 train +d-glucose N[C@@H](CC(=O)O)C(=O)O MNSNKELMQRRSQAIPRGVGQIHPIFADRAENCRVWDVEGREYLDFAGGIAVLNTGHLHPKVVAAVEAQLKKLSHTCFQVLAYEPYLELCEIMNQKVPGDFAKKTLLVTTGSEAVENAVKIARAATKRSGTIAFSGAYHGRTHYTLALTGKVNPYSAGMGLMPGHVYRALYPCPLHGISEDDAIASIHRIFKNDAAPEDIAAIVIEPVQGEGGFYASSPAFMQRLRALCDEHGIMLIADEVQSGAGRTGTLFAMEQMGVAPDLTTFAKSIAGGFPLAGVTGRAEVMDAVAPGGLGGTYAGNPIACVAALEVLKVFEQENLLQKANDLGQKLKDGLLAIAEKHPEIGDVRGLGAMIAIELFEDGDHNKPDAKLTAEIVARARDKGLILLSCGPYYNVLRILVPLTIEDAQIRQGLEIISQCFDEAKQ train_WT_idx002490 train +o2 O=C(O)CCC(=O)C(=O)O MSNNEFHQRRLSATPRGVGVMCNFFAQSAENATLKDVEGNEYIDFAAGIAVLNTGHRHPDLVAAVEQQLQQFTHTAYQIVPYESYVTLAEKINALAPVSGQAKTAFFTTGAEAVENAVKIARAHTGRPGVIAFSGGFHGRTYMTMALTGKVAPYKIGFGPFPGSVYHVPYPSDLHGISTQDSLDAIERLFKSDIEAKQVAAIIFEPVQGEGGFNVAPKELVAAIRRLCDEHGIVMIADEVQSGFARTGKLFAMDHYADKPDLMTMAKSLAGGMPLSGVVGNANIMDAPAPGGLGGTYAGNPLAVAAAHAVLNIIDKESLCERANQLGQRLKNTLIDAKESVPAIAAVRGLGSMIAVEFNDPQTGEPSAAIAQKIQQRALAQGLLLLTCGAYGNVIRFLYPLTIPDAQFDAAMKILQDALSD train_WT_idx002491 train +maltose O=C(O)CCC(=O)C(=O)O MNSNKELMQRRSQAIPRGVGQIHPIFADRAENCRVWDVEGREYLDFAGGIAVLNTGHLHPKVVAAVEAQLKKLSHTCFQVLAYEPYLELCEIMNQKVPGDFAKKTLLVTTGSEAVENAVKIARAATKRSGTIAFSGAYHGRTHYTLALTGKVNPYSAGMGLMPGHVYRALYPCPLHGISEDDAIASIHRIFKNDAAPEDIAAIVIEPVQGEGGFYASSPAFMQRLRALCDEHGIMLIADEVQSGAGRTGTLFAMEQMGVAPDLTTFAKSIAGGFPLAGVTGRAEVMDAVAPGGLGGTYAGNPIACVAALEVLKVFEQENLLQKANDLGQKLKDGLLAIAEKHPEIGDVRGLGAMIAIELFEDGDHNKPDAKLTAEIVARARDKGLILLSCGPYYNVLRILVPLTIEDAQIRQGLEIISQCFDEAKQ train_WT_idx002492 train +d-glucose C[C@H](N)C(=O)O MIRASKRALSVEYAIRDVVLPARELEKKGIKVIRLNIGDPVKFDFQPPEHMKEAYCKAIKEGHNYYGDSEGLPELRKAIVEREKRKNGVDITPDDVRVTAAVTEALQLIFGALLDPGDEILVPGPSYPPYTGLVKFYGGKPVEYRTIEEEDWQPDIDDIRKKITDRTKAIAVINPNNPTGALYDKKTLEEILNIAGEYEIPVISDEIYDLMTYEGEHISPGSLTKDVPVIVMNGLSKVYFATGWRLGYMYFVDPENKLSEVREAIDRLARIRLCPNTPAQFAAIAGLTGPMDYLKEYMKKLKERRDYIYKRLNEIPGISTTKPQGAFYIFPKIEVGPWKNDKEFVLDVLHNAHVLFVHGSGFGEYGAGHFRAVFLPPIEILEEAMDRFEKFMKERLKE train_WT_idx002493 train +d-glucose N[C@@H](CCC(=O)O)C(=O)O MIRASKRALSVEYAIRDVVLPARELEKKGIKVIRLNIGDPVKFDFQPPEHMKEAYCKAIKEGHNYYGDSEGLPELRKAIVEREKRKNGVDITPDDVRVTAAVTEALQLIFGALLDPGDEILVPGPSYPPYTGLVKFYGGKPVEYRTIEEEDWQPDIDDIRKKITDRTKAIAVINPNNPTGALYDKKTLEEILNIAGEYEIPVISDEIYDLMTYEGEHISPGSLTKDVPVIVMNGLSKVYFATGWRLGYMYFVDPENKLSEVREAIDRLARIRLCPNTPAQFAAIAGLTGPMDYLKEYMKKLKERRDYIYKRLNEIPGISTTKPQGAFYIFPKIEVGPWKNDKEFVLDVLHNAHVLFVHGSGFGEYGAGHFRAVFLPPIEILEEAMDRFEKFMKERLKE train_WT_idx002494 train +d-glucose C[C@H](N)C(=O)O MSSWDVSMSNHAGLVFNPIRTVSDNAKPSPSPKPIIKLSVGDPTLDKNLLTSAAQIKKLKEAIDSQECNGYFPTVGSPEAREAVATWWRNSFVHKEELKSTIVKDNVVLCSGGSHGILMAITAICDAGDYALVPQPGFPHYETVCKAYGIGMHFYNCRPENDWEADLDEIRRLKDDKTKLLIVTNPSNPCGSNFSRKHVEDIVRLAEELRLPLFSDEIYAGMVFKGKDPNATFTSVADFETTVPRVILGGTAKNLVVPGWRLGWLLYVDPHGNGPSFLEGLKRVGMLVCGPCTVVQAALGEALLNTPQEHLDQIVAKIEESAMYLYNHIGECIGLAPTMPRGAMYLMSRIDLEKYRDIKTDVEFFEKLLEEENVQVLPGTIFHAPGFTRLTTTRPVEVYREAVERIKAFCQRHAAV train_WT_idx002496 train +d-xylose N[C@@H](CCC(=O)O)C(=O)O MVSLMFFSSASPLCSSPSKIPKASLDFEMKKLGGSTKLVRNVNLEKLKNNYLFPEINRRELEHIEKHPNVQLISLGTGDTTEPIPEQITSHMSNFAHGLSTVEGYRGYGLEQGNKTLRKAIAETFYRDLHVKSNEVFVSDGAQSDISRLQLLLGSNVTIAVQDPTFPAYIDSSVIIGQTGHFHEKTKKYQNVVYMPCGPNNSFFPDLAMTPRTDVIFFCSPNNPTGYVASRKQLHQLVDFAKTNGSIIIFDSAYAAFIEDGSPRSIYEIPGAREVAIEVSSFSKFAGFTGVRLGWSIIPDELLYSNGFPIINDFHRIVTTSFNGASNIAQAGGLACLSSGGLKEIRSVNNYYKENRKILMDTLVSLGLKVYGGVNAPYLWVHFKGSKSWDVFNEILENTHIITVPGSGFGPGGEEYLRISGFGRRDHIVEASKRLQNFFNTRTKHFTYLSSTSNTN train_WT_idx002498 train +d-xylose O=C(O)CCC(=O)C(=O)O MGYTLWNDQIVKDEEVKIDKEDRGYQFGDGVYEVVKVYNGEMFTVNEHIDRLYASAEKIRITIPYTKDKFHQLLHELVEKNELNTGHIYFQVTRGTSPRAHQFPENTVKPVIIGYTKENPRPLENLEKGVKATFVEDIRWLRCDIKSLNLLGAVLAKQEAHEKGCYEAILHRNNTVTEGSSSNVFGIKDGILYTHPANNMILKGITRDVVIACANEINMPVKEIPFTTHEALKMDELFVTSTTSEITPVIEIDGKLIRDGKVGEWTRKLQKQFETKIPKPLHI train_WT_idx002499 train +d-glucono-1,5-lactone CC(=O)C(=O)[O-] MMRYPEHADPVITLTAGPVNAYPEVLRGLGRTVLYDYDPAFQLLYEKVVDKAQKAMRLSNKPVILHGEPVLGLEAAAASLISPDDVVLNLASGVYGKGFGYWAKRYSPHLLEIEVPYNEAIDPQAVADMLKAHPEITVVSVCHHDTPSGTINPIDAIGALVSAHGAYLIVDAVSSFGGMKTHPEDCKADIYVTGPNKCLGAPPGLTMMGVSERAWAKMKANPLAPRASMLSIVDWENAWSRDKPFPFTPSVSEINGLDVALDLYLNEGPEAVWARHALTAKAMRAGVTAMGLSVWAASDSIASPTTTAVRTPDGVDEKALRQAARARYGVVFSSGRGETLGKLTRIGHMGPTAQPIYAIAALTALGGAMNAAGRKLAIGKGIEAALAVIDADA train_WT_idx002500 train +d-allose C[C@H](N)C(=O)O MMRYPEHADPVITLTAGPVNAYPEVLRGLGRTVLYDYDPAFQLLYEKVVDKAQKAMRLSNKPVILHGEPVLGLEAAAASLISPDDVVLNLASGVYGKGFGYWAKRYSPHLLEIEVPYNEAIDPQAVADMLKAHPEITVVSVCHHDTPSGTINPIDAIGALVSAHGAYLIVDAVSSFGGMKTHPEDCKADIYVTGPNKCLGAPPGLTMMGVSERAWAKMKANPLAPRASMLSIVDWENAWSRDKPFPFTPSVSEINGLDVALDLYLNEGPEAVWARHALTAKAMRAGVTAMGLSVWAASDSIASPTTTAVRTPDGVDEKALRQAARARYGVVFSSGRGETLGKLTRIGHMGPTAQPIYAIAALTALGGAMNAAGRKLAIGKGIEAALAVIDADA train_WT_idx002501 train +d-mannoheptose Cc1ncc(CO)c(CN)c1O MMRYPEHADPVITLTAGPVNAYPEVLRGLGRTVLYDYDPAFQLLYEKVVDKAQKAMRLSNKPVILHGEPVLGLEAAAASLISPDDVVLNLASGVYGKGFGYWAKRYSPHLLEIEVPYNEAIDPQAVADMLKAHPEITVVSVCHHDTPSGTINPIDAIGALVSAHGAYLIVDAVSSFGGMKTHPEDCKADIYVTGPNKCLGAPPGLTMMGVSERAWAKMKANPLAPRASMLSIVDWENAWSRDKPFPFTPSVSEINGLDVALDLYLNEGPEAVWARHALTAKAMRAGVTAMGLSVWAASDSIASPTTTAVRTPDGVDEKALRQAARARYGVVFSSGRGETLGKLTRIGHMGPTAQPIYAIAALTALGGAMNAAGRKLAIGKGIEAALAVIDADA train_WT_idx002502 train +o2 N[C@@H](CCC(=O)O)C(=O)O MEKPIFVTQPNLPPLEEFIPYLEIIWQNKQFTNNGPMHQKLEKKLCEFLGVEYISLFNNGTIALITAVQALGVKGEVITTPYSFVATAHSLVLNGLKPVFVDIDPKTLNIDPRRIEEAITPETQAIMPVHCYGNPCDTQAIADIAQKYNLKVIYDAAHAFGVEDDDGSVLRHGDLSVLSFHATKVFSTFEGGAIVCNSKEMKEKIDRLKNFGYIDETNINIIGSNGKMSEVNAAFGLLQLEHMDTFLRGRMNADMFYRQKLKDITGISIVIPSGQKISNFSYFPILVESDFPLSRDELFNYLKNQNIFARRYFYPVIPDFQAYLNVGEVCDVKNAREIASKVLCLPMHAELSSDILEYIVSTIREIK train_WT_idx002503 train +o2 NCCCC[C@H](N)C(=O)O MVSLMFFSSASPLCSSPSKIPKASLDFEMKKLGGSTKLVRNVNLEKLKNNYLFPEINRRELEHIEKHPNVQLISLGTGDTTEPIPEQITSHMSNFAHGLSTVEGYRGYGLEQGNKTLRKAIAETFYRDLHVKSNEVFVSDGAQSDISRLQLLLGSNVTIAVQDPTFPAYIDSSVIIGQTGHFHEKTKKYQNVVYMPCGPNNSFFPDLAMTPRTDVIFFCSPNNPTGYVASRKQLHQLVDFAKTNGSIIIFDSAYAAFIEDGSPRSIYEIPGAREVAIEVSSFSKFAGFTGVRLGWSIIPDELLYSNGFPIINDFHRIVTTSFNGASNIAQAGGLACLSSGGLKEIRSVNNYYKENRKILMDTLVSLGLKVYGGVNAPYLWVHFKGSKSWDVFNEILENTHIITVPGSGFGPGGEEYLRISGFGRRDHIVEASKRLQNFFNTRTKHFTYLSSTSNTN train_WT_idx002504 train +1,4-benzoquinone O=C(O)CCC(=O)C(=O)O MSSTHQLVSSMISSSSSTFLAPSNFNLRTRNACLPMAKRVNTCKCVATPQEKIEYKTKVSRNSNMSKLQAGYLFPEIARRRSAHLLKYPDAQVISLGIGDTTEPIPEVITSAMAKKAHELSTIEGYSGYGAEQGAKPLRAAIAKTFYGGLGIGDDDVFVSDGAKCDISRLQVMFGSNVTIAVQDPSYPAYVDSSVIMGQTGQFNTDVQKYGNIEYMRCTPENGFFPDLSTVGRTDIIFFCSPNNPTGAAATREQLTQLVEFAKKNGSIIVYDSAYAMYMSDDNPRSIFEIPGAEEVAMETASFSKYAGFTGVRLGWTVIPKKLLYSDGFPVAKDFNRIICTCFNGASNISQAGALACLTPEGLEAMHKVIGFYKENTNIIIDTFTSLGYDVYGGKNAPYVWVHFPNQSSWDVFAEILEKTHVVTTPGSGFGPGGEGFVRVSAFGHRENILEACRRFKQLYK train_WT_idx002505 train +1,4-benzoquinone N[C@@H](CCCC(=O)O)C(=O)O MNYARFITAASAARNPSPIRTMTDILSRGPKSMISLAGGLPNPNMFPFKTAVITVENGKTIQFGEEMMKRALQYSPSAGIPELLSWLKQLQIKLHNPPTIHYPPSQGQMDLCVTSGSQQGLCKVFEMIINPGDNVLLDEPAYSGTLQSLHPLGCNIINVASDESGIVPDSLRDILSRWKPEDAKNPQKNTPKFLYTVPNGNNPTGNSLTSERKKEIYELARKYDFLIIEDDPYYFLQFNKFRVPTFLSMDVDGRVIRADSFSKIISSGLRIGFLTGPKPLIERVILHIQVSTLHPSTFNQLMISQLLHEWGEEGFMAHVDRVIDFYSNQKDAILAAADKWLTGLAEWHVPAAGMFLWIKVKGINDVKELIEEKAVKMGVLMLPGNAFYVDSSAPSPYLRASFSSASPEQMDVAFQVLAQLIKESL train_WT_idx002506 train +1,4-benzoquinone CSCC[C@H](N)C(=O)O MNYARFITAASAARNPSPIRTMTDILSRGPKSMISLAGGLPNPNMFPFKTAVITVENGKTIQFGEEMMKRALQYSPSAGIPELLSWLKQLQIKLHNPPTIHYPPSQGQMDLCVTSGSQQGLCKVFEMIINPGDNVLLDEPAYSGTLQSLHPLGCNIINVASDESGIVPDSLRDILSRWKPEDAKNPQKNTPKFLYTVPNGNNPTGNSLTSERKKEIYELARKYDFLIIEDDPYYFLQFNKFRVPTFLSMDVDGRVIRADSFSKIISSGLRIGFLTGPKPLIERVILHIQVSTLHPSTFNQLMISQLLHEWGEEGFMAHVDRVIDFYSNQKDAILAAADKWLTGLAEWHVPAAGMFLWIKVKGINDVKELIEEKAVKMGVLMLPGNAFYVDSSAPSPYLRASFSSASPEQMDVAFQVLAQLIKESL train_WT_idx002507 train +2,6-dichloroindophenol CC(C)C[C@H](N)C(=O)O MKPLSWSEAFGKGAGRIQASTIRELLKLTQRPGILSFAGGLPAPELFPKEEAAEAAARILREKGEVALQYSPTEGYAPLRAFVAEWIGVRPEEVLITTGSQQALDLVGKVFLDEGSPVLLEAPSYMGAIQAFRLQGPRFLTVPAGEEGPDLDALEEVLKRERPRFLYLIPSFQNPTGGLTPLPARKRLLQMVMERGLVVVEDDAYRELYFGEARLPSLFELAREAGYPGVIYLGSFSKVLSPGLRVAFAVAHPEALQKLVQAKQGADLHTPMLNQMLVHELLKEGFSERLERVRRVYREKAQAMLHALDREVPKEVRYTRPKGGMFVWMELPKGLSAEGLFRRALEENVAFVPGGPFFANGGGENTLRLSYATLDREGIAEGVRRLGRALKGLLALV train_WT_idx002510 train +glycolate CC(C)C(=O)C(=O)O MAAAALGQIWARKLLSVPWLLCGPRRYASSSFKAADLQLEMTQKPHKKPGPGEPLVFGKTFTDHMLMVEWNDKGWGQPRIQPFQNLTLHPASSSLHYSLQLFEGMKAFKGKDQQVRLFRPWLNMDRMLRSAMRLCLPSFDKLELLECIRRLIEVDKDWVPDAAGTSLYVRPVLIGNEPSLGVSQPTRALLFVILCPVGAYFPGGSVTPVSLLADPAFIRAWVGGVGNYKLGGNYGPTVLVQQEALKRGCEQVLWLYGPDHQLTEVGTMNIFVYWTHEDGVLELVTPPLNGVILPGVVRQSLLDMAQTWGEFRVVERTITMKQLLRALEEGRVREVFGSGTACQVCPVHRILYKDRNLHIPTMENGPELILRFQKELKEIQYGIRAHEWMFPV train_WT_idx002512 train +glycolate CC(C)[C@H](N)C(=O)O MAAAALGQIWARKLLSVPWLLCGPRRYASSSFKAADLQLEMTQKPHKKPGPGEPLVFGKTFTDHMLMVEWNDKGWGQPRIQPFQNLTLHPASSSLHYSLQLFEGMKAFKGKDQQVRLFRPWLNMDRMLRSAMRLCLPSFDKLELLECIRRLIEVDKDWVPDAAGTSLYVRPVLIGNEPSLGVSQPTRALLFVILCPVGAYFPGGSVTPVSLLADPAFIRAWVGGVGNYKLGGNYGPTVLVQQEALKRGCEQVLWLYGPDHQLTEVGTMNIFVYWTHEDGVLELVTPPLNGVILPGVVRQSLLDMAQTWGEFRVVERTITMKQLLRALEEGRVREVFGSGTACQVCPVHRILYKDRNLHIPTMENGPELILRFQKELKEIQYGIRAHEWMFPV train_WT_idx002513 train +glycolate N[C@@H](CO)C(=O)O MDYMYGPGRHHLFVPGPVNIPEPVIRAMNRNNEDYRSPAIPALTKTLLEDVKKIFKTTSGTPFLFPTTGTGAWESALTNTLSPGDRIVSFLIGQFSLLWIDQQKRLNFNVDVVESDWGQGANLQVLASKLSQDENHTIKAICIVHNETATGVTNDISAVRTLLDHYKHPALLLVDGVSSICALDFRMDEWGVDVALTGSQKALSLPTGLGIVCASPKALEATKTSKSLKVFFDWNDYLKFYKLGTYWPYTPSIQLLYGLRAALDLIFEEGLENIIARHARLGKATRLAVEAWGLKNCTQKEEWISNTVTAVMVPPHIDGSEIVRRAWQRYNLSLGLGLNKVAGKVFRIGHLGNVNELQLLGCLAGVEMILKDVGYPVVMGSGVAAASTYLQHHIPLIPSRI train_WT_idx002514 train +glycolate C[C@H](N)C(=O)O MDYMYGPGRHHLFVPGPVNIPEPVIRAMNRNNEDYRSPAIPALTKTLLEDVKKIFKTTSGTPFLFPTTGTGAWESALTNTLSPGDRIVSFLIGQFSLLWIDQQKRLNFNVDVVESDWGQGANLQVLASKLSQDENHTIKAICIVHNETATGVTNDISAVRTLLDHYKHPALLLVDGVSSICALDFRMDEWGVDVALTGSQKALSLPTGLGIVCASPKALEATKTSKSLKVFFDWNDYLKFYKLGTYWPYTPSIQLLYGLRAALDLIFEEGLENIIARHARLGKATRLAVEAWGLKNCTQKEEWISNTVTAVMVPPHIDGSEIVRRAWQRYNLSLGLGLNKVAGKVFRIGHLGNVNELQLLGCLAGVEMILKDVGYPVVMGSGVAAASTYLQHHIPLIPSRI train_WT_idx002515 train +glycolate O=C(O)C(=O)Cc1ccc([O-])cc1 MDSYVIQTDVDDSLSSVLDVHVNIGGRNSVQGRKKGRKARWDVRPSDMSNKTFNPIRAIVDNMKVQPNPNKTVISLSIGDPTVFGNLPTDPEVTQAMKDALDSGKYNGYAPSIGYLSSREEVASYYHCHEAPLEAKDVILTSGCSQAIELCLAVLANPGQNILIPRPGFSLYRTLAESMGIEVKLYNLLPEKSWEIDLKQLESLIDEKTACLVVNNPSNPCGSVFSKRHLQKILAVAERQCVPILADEIYGDMVFSDCKYEPLANLSTNVPILSCGGLAKRWLVPGWRLGWILIHDRRDIFGNEIRDGLVKLSQRILGPCTIVQGALKSILQRTPQEFYHDTLSFLKSNADLCYGALAAIPGLQPVRPSGAMYLMVGIEMEHFPEFENDVEFTERLIAEQAVHCLPATCFEYPNFFRVVITVPEVMMLEACSRIQEFCEQHYHCAEGSQEECDK train_WT_idx002517 train +glycolate O=C(O)C(=O)COP(=O)(O)O MAQIFNFSSGPAMLPAEVLKQAQQELRDWNGLGTSVMEVSHRGKEFIQVAEEAEKDFRDLLNVPSNYKVLFCHGGGRGQFAAVPLNILGDKTTADYVDAGYWAASAIKEAKKYCTPNVFDAKVTVDGLRAVKPMREWQLSDNAAYMHYCPNETIDGIAIDETPDFGADVVVAADFSSTILSRPIDVSRYGVIYAGAQKNIGPAGLTIVIVREDLLGKANIACPSILDYSILNDNGSMFNTPPTFAWYLSGLVFKWLKANGGVAEMDKINQQKAELLYGVIDNSDFYRNDVAKANRSRMNVPFQLADSALDKLFLEESFAAGLHALKGHRVVGGMRASIYNAMPLEGVKALTDFMVEFERRHG train_WT_idx002518 train +glycolate C[C@H](N)C(=O)O MIYDFTTKISRKNLGSLKWDLMYSQNPEVGNEVVPLSVADMEFKNPPELIEGLKKYLDETVLGYTGPTEEYKKTVKKWMKDRHQWDIETDWIINTAGVVPAVFNAVREFTKPGDGVIIITPVYYPFFMAIKNQERKIIECELLEKDGYYTIDFEKLEKLSKDKNNKALLFCSPHNPVGRVWKKDELQKIKDIVLKSDLMLWSDEIHFDLIMPGYEHTVFQSIDEQLADKTITFTAPSKTFNIAGMGMSNIIIKNPDIRERFTKSRDITSGMPFTTLGYKACEICYKECGKWLDGCIKVIDKNQRIVKDFFEVNHPEIKAPLIEGTYLQWIDFRALKMDHKAMEEFMIHKAQIFFDEGYIFGDGGIGFERINLAAPSSVIQESLERLNKALKDLKNRHLK train_WT_idx002519 train +glyoxylate C[C@@H](N)C(=O)O MIYDFTTKISRKNLGSLKWDLMYSQNPEVGNEVVPLSVADMEFKNPPELIEGLKKYLDETVLGYTGPTEEYKKTVKKWMKDRHQWDIETDWIINTAGVVPAVFNAVREFTKPGDGVIIITPVYYPFFMAIKNQERKIIECELLEKDGYYTIDFEKLEKLSKDKNNKALLFCSPHNPVGRVWKKDELQKIKDIVLKSDLMLWSDEIHFDLIMPGYEHTVFQSIDEQLADKTITFTAPSKTFNIAGMGMSNIIIKNPDIRERFTKSRDITSGMPFTTLGYKACEICYKECGKWLDGCIKVIDKNQRIVKDFFEVNHPEIKAPLIEGTYLQWIDFRALKMDHKAMEEFMIHKAQIFFDEGYIFGDGGIGFERINLAAPSSVIQESLERLNKALKDLKNRHLK train_WT_idx002520 train +glyoxylate C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MTTDDLAFDQRHIWHPYTSMTSPLPVYPVVSAEGCELILSDGRRLVDGMSSWWAAIHGYNHPQLNAAMKSQIDAMSHVMFGGITHAPAIELCRKLVAMTPQPLECVFLADSGSVAVEVAMKMALQYWQAKGEARQRFLTFRNGYHGDTFGAMSVCDPDNSMHSLWKGYLPENLFAPAPQSRMDGEWDERDMVGFARLMAAHRHEIAAVIIEPIVQGAGGMRMYHPEWLKRIRKICDREGILLIADEIATGFGRTGKLFACEHAEIAPDILCLGKALTGGTMTLSATLTTREVAETISNGEAGCFMHGPTFMGNPLACAAANASLAILESGDWQQQVADIEVQLREQLAPARDAEMVADVRVLGAIGVVETTHPVNMAALQKFFVEQGVWIRPFGKLIYLMPPYIILPQQLQRLTAAVNRAVQDETFFCQ train_WT_idx002522 train +glyoxylate C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MAAATGGLTPEQIIAVDGAHLWHPYSSIGREAVSPVVAVAAHGAWLTLIRDGQPIEVLDAMSSWWTAIHGHGHPALDQALTTQLRVMNHVMFGGLTHEPAARLAKLLVDITPAGLDTVFFSDSGSVSVEVAAKMALQYWRGRGLPGKRRLMTWRGGYHGDTFLAMSICDPHGGMHSLWTDVLAAQVFAPQVPRDYDPAYSAAFEAQLAQHAGELAAVVVEPVVQGAGGMRFHDPRYLHDLRDICRRYEVLLIFDEIATGFGRTGALFAADHAGVSPDIMCVGKALTGGYLSLAATLCTADVAHTISAGAAGALMHGPTFMANPLACAVSVASVELLLGQDWRTRITELAAGLTAGLDTARALPAVTDVRVCGAIGVIECDRPVDLAVATPAALDRGVWLRPFRNLVYAMPPYICTPAEITQITSAMVEVARLVGSLP train_WT_idx002523 train +o2 Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H](N)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O MAAATGGLTPEQIIAVDGAHLWHPYSSIGREAVSPVVAVAAHGAWLTLIRDGQPIEVLDAMSSWWTAIHGHGHPALDQALTTQLRVMNHVMFGGLTHEPAARLAKLLVDITPAGLDTVFFSDSGSVSVEVAAKMALQYWRGRGLPGKRRLMTWRGGYHGDTFLAMSICDPHGGMHSLWTDVLAAQVFAPQVPRDYDPAYSAAFEAQLAQHAGELAAVVVEPVVQGAGGMRFHDPRYLHDLRDICRRYEVLLIFDEIATGFGRTGALFAADHAGVSPDIMCVGKALTGGYLSLAATLCTADVAHTISAGAAGALMHGPTFMANPLACAVSVASVELLLGQDWRTRITELAAGLTAGLDTARALPAVTDVRVCGAIGVIECDRPVDLAVATPAALDRGVWLRPFRNLVYAMPPYICTPAEITQITSAMVEVARLVGSLP train_WT_idx002524 train +o2 Nc1ccccc1C(=O)C[C@H](N)C(=O)O MMFLRNHNSVGGAIRTAVVLQDLQFIVSNKSSALTGAVSSVHRQQIRTMSSTSNETMHNKFDLPKRYQGSTKSVWVEYIQLAAQYKPLNLGQGFPDYHAPKYALDALAAAANSPDPLANQYTRGFGHPRLVQALSKLYSQLVDRTINPMTEVLVTVGAYEALYATIQGHVDEGDEVIIIEPFFDCYEPMVKAAGGIPRFIPLKPNKTGGTISSADWVLDNNELEALFNEKTKMIIINTPHNPLGKVMDRAELEVVANLCKKWNVLCVSDEVYEHMVFEPFEHIRICTLPGMWERTITIGSAGKTFSLTGWKIGWAYGPEALLKNLQMVHQNCVYTCATPIQEAIAVGFETELKRLKSPECYFNSISGELMAKRDYMASFLAEVGMNPTVPQGGYFMVADWSSLDSKVDLTQETDARKDYRFTKWMTKSVGLQGIPPSAFYSEPNKHLGEDFVRYCFFKKDENLQKAAEILRKWKGSS train_WT_idx002525 train +(s)-2-hydroxyglutarate CCC(=O)C(=O)O MMFLRNHNSVGGAIRTAVVLQDLQFIVSNKSSALTGAVSSVHRQQIRTMSSTSNETMHNKFDLPKRYQGSTKSVWVEYIQLAAQYKPLNLGQGFPDYHAPKYALDALAAAANSPDPLANQYTRGFGHPRLVQALSKLYSQLVDRTINPMTEVLVTVGAYEALYATIQGHVDEGDEVIIIEPFFDCYEPMVKAAGGIPRFIPLKPNKTGGTISSADWVLDNNELEALFNEKTKMIIINTPHNPLGKVMDRAELEVVANLCKKWNVLCVSDEVYEHMVFEPFEHIRICTLPGMWERTITIGSAGKTFSLTGWKIGWAYGPEALLKNLQMVHQNCVYTCATPIQEAIAVGFETELKRLKSPECYFNSISGELMAKRDYMASFLAEVGMNPTVPQGGYFMVADWSSLDSKVDLTQETDARKDYRFTKWMTKSVGLQGIPPSAFYSEPNKHLGEDFVRYCFFKKDENLQKAAEILRKWKGSS train_WT_idx002526 train +2-hydroxyoctanoate Cc1ncc(COP(=O)(O)O)c(C=O)c1O MNYARFITAASAARNPSPIRTMTDILSRGPKSMISLAGGLPNPNMFPFKTAVITVENGKTIQFGEEMMKRALQYSPSAGIPELLSWLKQLQIKLHNPPTIHYPPSQGQMDLCVTSGSQQGLCKVFEMIINPGDNVLLDEPAYSGTLQSLHPLGCNIINVASDESGIVPDSLRDILSRWKPEDAKNPQKNTPKFLYTVPNGNNPTGNSLTSERKKEIYELARKYDFLIIEDDPYYFLQFNKFRVPTFLSMDVDGRVIRADSFSKIISSGLRIGFLTGPKPLIERVILHIQVSTLHPSTFNQLMISQLLHEWGEEGFMAHVDRVIDFYSNQKDAILAAADKWLTGLAEWHVPAAGMFLWIKVKGINDVKELIEEKAVKMGVLMLPGNAFYVDSSAPSPYLRASFSSASPEQMDVAFQVLAQLIKESL train_WT_idx002527 train +o2 NCCCC(=O)O MNYARFITAASAARNPSPIRTMTDILSRGPKSMISLAGGLPNPNMFPFKTAVITVENGKTIQFGEEMMKRALQYSPSAGIPELLSWLKQLQIKLHNPPTIHYPPSQGQMDLCVTSGSQQGLCKVFEMIINPGDNVLLDEPAYSGTLQSLHPLGCNIINVASDESGIVPDSLRDILSRWKPEDAKNPQKNTPKFLYTVPNGNNPTGNSLTSERKKEIYELARKYDFLIIEDDPYYFLQFNKFRVPTFLSMDVDGRVIRADSFSKIISSGLRIGFLTGPKPLIERVILHIQVSTLHPSTFNQLMISQLLHEWGEEGFMAHVDRVIDFYSNQKDAILAAADKWLTGLAEWHVPAAGMFLWIKVKGINDVKELIEEKAVKMGVLMLPGNAFYVDSSAPSPYLRASFSSASPEQMDVAFQVLAQLIKESL train_WT_idx002528 train +sn-glycerol 3-phosphate O=C(O)CCC(=O)C(=O)O MNYARFITAASAARNPSPIRTMTDILSRGPKSMISLAGGLPNPNMFPFKTAVITVENGKTIQFGEEMMKRALQYSPSAGIPELLSWLKQLQIKLHNPPTIHYPPSQGQMDLCVTSGSQQGLCKVFEMIINPGDNVLLDEPAYSGTLQSLHPLGCNIINVASDESGIVPDSLRDILSRWKPEDAKNPQKNTPKFLYTVPNGNNPTGNSLTSERKKEIYELARKYDFLIIEDDPYYFLQFNKFRVPTFLSMDVDGRVIRADSFSKIISSGLRIGFLTGPKPLIERVILHIQVSTLHPSTFNQLMISQLLHEWGEEGFMAHVDRVIDFYSNQKDAILAAADKWLTGLAEWHVPAAGMFLWIKVKGINDVKELIEEKAVKMGVLMLPGNAFYVDSSAPSPYLRASFSSASPEQMDVAFQVLAQLIKESL train_WT_idx002529 train +creosol CCCCC(=O)C(=O)[O-] MNYARFITAASAARNPSPIRTMTDILSRGPKSMISLAGGLPNPNMFPFKTAVITVENGKTIQFGEEMMKRALQYSPSAGIPELLSWLKQLQIKLHNPPTIHYPPSQGQMDLCVTSGSQQGLCKVFEMIINPGDNVLLDEPAYSGTLQSLHPLGCNIINVASDESGIVPDSLRDILSRWKPEDAKNPQKNTPKFLYTVPNGNNPTGNSLTSERKKEIYELARKYDFLIIEDDPYYFLQFNKFRVPTFLSMDVDGRVIRADSFSKIISSGLRIGFLTGPKPLIERVILHIQVSTLHPSTFNQLMISQLLHEWGEEGFMAHVDRVIDFYSNQKDAILAAADKWLTGLAEWHVPAAGMFLWIKVKGINDVKELIEEKAVKMGVLMLPGNAFYVDSSAPSPYLRASFSSASPEQMDVAFQVLAQLIKESL train_WT_idx002530 train +eugenol O=C(O)C(=O)Cc1ccccc1 MNYARFITAASAARNPSPIRTMTDILSRGPKSMISLAGGLPNPNMFPFKTAVITVENGKTIQFGEEMMKRALQYSPSAGIPELLSWLKQLQIKLHNPPTIHYPPSQGQMDLCVTSGSQQGLCKVFEMIINPGDNVLLDEPAYSGTLQSLHPLGCNIINVASDESGIVPDSLRDILSRWKPEDAKNPQKNTPKFLYTVPNGNNPTGNSLTSERKKEIYELARKYDFLIIEDDPYYFLQFNKFRVPTFLSMDVDGRVIRADSFSKIISSGLRIGFLTGPKPLIERVILHIQVSTLHPSTFNQLMISQLLHEWGEEGFMAHVDRVIDFYSNQKDAILAAADKWLTGLAEWHVPAAGMFLWIKVKGINDVKELIEEKAVKMGVLMLPGNAFYVDSSAPSPYLRASFSSASPEQMDVAFQVLAQLIKESL train_WT_idx002531 train +4-(methoxymethyl)phenol Nc1ccccc1C(=O)C[C@H](N)C(=O)O MNYARFITAASAARNPSPIRTMTDILSRGPKSMISLAGGLPNPNMFPFKTAVITVENGKTIQFGEEMMKRALQYSPSAGIPELLSWLKQLQIKLHNPPTIHYPPSQGQMDLCVTSGSQQGLCKVFEMIINPGDNVLLDEPAYSGTLQSLHPLGCNIINVASDESGIVPDSLRDILSRWKPEDAKNPQKNTPKFLYTVPNGNNPTGNSLTSERKKEIYELARKYDFLIIEDDPYYFLQFNKFRVPTFLSMDVDGRVIRADSFSKIISSGLRIGFLTGPKPLIERVILHIQVSTLHPSTFNQLMISQLLHEWGEEGFMAHVDRVIDFYSNQKDAILAAADKWLTGLAEWHVPAAGMFLWIKVKGINDVKELIEEKAVKMGVLMLPGNAFYVDSSAPSPYLRASFSSASPEQMDVAFQVLAQLIKESL train_WT_idx002532 train +beta-d-glucose O=C(O)C(=O)Cc1c[nH]c2ccccc12 MNYARFITAASAARNPSPIRTMTDILSRGPKSMISLAGGLPNPNMFPFKTAVITVENGKTIQFGEEMMKRALQYSPSAGIPELLSWLKQLQIKLHNPPTIHYPPSQGQMDLCVTSGSQQGLCKVFEMIINPGDNVLLDEPAYSGTLQSLHPLGCNIINVASDESGIVPDSLRDILSRWKPEDAKNPQKNTPKFLYTVPNGNNPTGNSLTSERKKEIYELARKYDFLIIEDDPYYFLQFNKFRVPTFLSMDVDGRVIRADSFSKIISSGLRIGFLTGPKPLIERVILHIQVSTLHPSTFNQLMISQLLHEWGEEGFMAHVDRVIDFYSNQKDAILAAADKWLTGLAEWHVPAAGMFLWIKVKGINDVKELIEEKAVKMGVLMLPGNAFYVDSSAPSPYLRASFSSASPEQMDVAFQVLAQLIKESL train_WT_idx002533 train +beta-d-glucose CCCC(=O)C(=O)[O-] MNYARFITAASAARNPSPIRTMTDILSRGPKSMISLAGGLPNPNMFPFKTAVITVENGKTIQFGEEMMKRALQYSPSAGIPELLSWLKQLQIKLHNPPTIHYPPSQGQMDLCVTSGSQQGLCKVFEMIINPGDNVLLDEPAYSGTLQSLHPLGCNIINVASDESGIVPDSLRDILSRWKPEDAKNPQKNTPKFLYTVPNGNNPTGNSLTSERKKEIYELARKYDFLIIEDDPYYFLQFNKFRVPTFLSMDVDGRVIRADSFSKIISSGLRIGFLTGPKPLIERVILHIQVSTLHPSTFNQLMISQLLHEWGEEGFMAHVDRVIDFYSNQKDAILAAADKWLTGLAEWHVPAAGMFLWIKVKGINDVKELIEEKAVKMGVLMLPGNAFYVDSSAPSPYLRASFSSASPEQMDVAFQVLAQLIKESL train_WT_idx002534 train +beta-d-glucose O=C(O)C(=O)Cc1ccc(O)cc1 MNYARFITAASAARNPSPIRTMTDILSRGPKSMISLAGGLPNPNMFPFKTAVITVENGKTIQFGEEMMKRALQYSPSAGIPELLSWLKQLQIKLHNPPTIHYPPSQGQMDLCVTSGSQQGLCKVFEMIINPGDNVLLDEPAYSGTLQSLHPLGCNIINVASDESGIVPDSLRDILSRWKPEDAKNPQKNTPKFLYTVPNGNNPTGNSLTSERKKEIYELARKYDFLIIEDDPYYFLQFNKFRVPTFLSMDVDGRVIRADSFSKIISSGLRIGFLTGPKPLIERVILHIQVSTLHPSTFNQLMISQLLHEWGEEGFMAHVDRVIDFYSNQKDAILAAADKWLTGLAEWHVPAAGMFLWIKVKGINDVKELIEEKAVKMGVLMLPGNAFYVDSSAPSPYLRASFSSASPEQMDVAFQVLAQLIKESL train_WT_idx002536 train +beta-d-glucose O=C(O)CCCC(=O)C(=O)O MNYARFITAASAARNPSPIRTMTDILSRGPKSMISLAGGLPNPNMFPFKTAVITVENGKTIQFGEEMMKRALQYSPSAGIPELLSWLKQLQIKLHNPPTIHYPPSQGQMDLCVTSGSQQGLCKVFEMIINPGDNVLLDEPAYSGTLQSLHPLGCNIINVASDESGIVPDSLRDILSRWKPEDAKNPQKNTPKFLYTVPNGNNPTGNSLTSERKKEIYELARKYDFLIIEDDPYYFLQFNKFRVPTFLSMDVDGRVIRADSFSKIISSGLRIGFLTGPKPLIERVILHIQVSTLHPSTFNQLMISQLLHEWGEEGFMAHVDRVIDFYSNQKDAILAAADKWLTGLAEWHVPAAGMFLWIKVKGINDVKELIEEKAVKMGVLMLPGNAFYVDSSAPSPYLRASFSSASPEQMDVAFQVLAQLIKESL train_WT_idx002537 train +beta-d-glucose CCC(C)C(=O)C(=O)[O-] MNYARFITAASAARNPSPIRTMTDILSRGPKSMISLAGGLPNPNMFPFKTAVITVENGKTIQFGEEMMKRALQYSPSAGIPELLSWLKQLQIKLHNPPTIHYPPSQGQMDLCVTSGSQQGLCKVFEMIINPGDNVLLDEPAYSGTLQSLHPLGCNIINVASDESGIVPDSLRDILSRWKPEDAKNPQKNTPKFLYTVPNGNNPTGNSLTSERKKEIYELARKYDFLIIEDDPYYFLQFNKFRVPTFLSMDVDGRVIRADSFSKIISSGLRIGFLTGPKPLIERVILHIQVSTLHPSTFNQLMISQLLHEWGEEGFMAHVDRVIDFYSNQKDAILAAADKWLTGLAEWHVPAAGMFLWIKVKGINDVKELIEEKAVKMGVLMLPGNAFYVDSSAPSPYLRASFSSASPEQMDVAFQVLAQLIKESL train_WT_idx002538 train +beta-d-glucose CC(=O)C(=O)[O-] MNYARFITAASAARNPSPIRTMTDILSRGPKSMISLAGGLPNPNMFPFKTAVITVENGKTIQFGEEMMKRALQYSPSAGIPELLSWLKQLQIKLHNPPTIHYPPSQGQMDLCVTSGSQQGLCKVFEMIINPGDNVLLDEPAYSGTLQSLHPLGCNIINVASDESGIVPDSLRDILSRWKPEDAKNPQKNTPKFLYTVPNGNNPTGNSLTSERKKEIYELARKYDFLIIEDDPYYFLQFNKFRVPTFLSMDVDGRVIRADSFSKIISSGLRIGFLTGPKPLIERVILHIQVSTLHPSTFNQLMISQLLHEWGEEGFMAHVDRVIDFYSNQKDAILAAADKWLTGLAEWHVPAAGMFLWIKVKGINDVKELIEEKAVKMGVLMLPGNAFYVDSSAPSPYLRASFSSASPEQMDVAFQVLAQLIKESL train_WT_idx002539 train +beta-d-glucose C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O MILLIDNYDSFTWNLYQYFCELGADVLVKRNDALTLADIDALKPQKIVISPGPCTPDEAGISLDVIRHYAGRLPILGVCLGHQAMAQAFGGKVVRAAKVMHGKTSPITHNGEGVFRGLANPLTVTRYHSLVVEPDSLPACFDVTAWSETREIMGIRHRQWDLEGVQFHPESILSEQGHQLLANFLHR train_WT_idx002541 train +beta-d-glucose C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O MKTLSPAVITLLWRQDAAEFYFSRLSHLPWAMLLHSGYADHPYSRFDIVVAEPICTLTTFGKETVVSESEKRTTTTDDPLQVLQQVLDRADIRPTHNEDLPFQGGALGLFGYDLGRRFESLPEIAEQDIVLPDMAVGIYDWALIVDHQRHTVSLLSHNDVNARRAWLESQQFSPQEDFTLTSDWQSNMTREQYGEKFRQVQEYLHSGDCYQVNLAQRFHATYSGDEWQAFLQLNQANRAPFSAFLRLEQGAILSLSPERFILCDNSEIQTRPIKGTLPRLPDPQEDSKQAVKLANSAKDRAENLMIVDLMRNDIGRVAVAGSVKVPELFVVEPFPAVHHLVSTITAQLPEQLHASDLLRAAFPGGSITGAPKVRAMEIIDELEPQRRNAWCGSIGYLSFCGNMDTSITIRTLTAINGQIFCSAGGGIVADSQEEAEYQETFDKVNRILKQLEK train_WT_idx002542 train +beta-d-glucose N MKTLSPAVITLLWRQDAAEFYFSRLSHLPWAMLLHSGYADHPYSRFDIVVAEPICTLTTFGKETVVSESEKRTTTTDDPLQVLQQVLDRADIRPTHNEDLPFQGGALGLFGYDLGRRFESLPEIAEQDIVLPDMAVGIYDWALIVDHQRHTVSLLSHNDVNARRAWLESQQFSPQEDFTLTSDWQSNMTREQYGEKFRQVQEYLHSGDCYQVNLAQRFHATYSGDEWQAFLQLNQANRAPFSAFLRLEQGAILSLSPERFILCDNSEIQTRPIKGTLPRLPDPQEDSKQAVKLANSAKDRAENLMIVDLMRNDIGRVAVAGSVKVPELFVVEPFPAVHHLVSTITAQLPEQLHASDLLRAAFPGGSITGAPKVRAMEIIDELEPQRRNAWCGSIGYLSFCGNMDTSITIRTLTAINGQIFCSAGGGIVADSQEEAEYQETFDKVNRILKQLEK train_WT_idx002543 train +beta-d-glucose N=C(O)CC[C@H](N)C(=O)O MILLIDNYDSFTWNLYQYFCELGADVLVKRNDALTLADIDALKPQKIVISPGPCTPDEAGISLDVIRHYAGRLPILGVCLGHQAMAQAFGGKVVRAAKVMHGKTSPITHNGEGVFRGLANPLTVTRYHSLVVEPDSLPACFDVTAWSETREIMGIRHRQWDLEGVQFHPESILSEQGHQLLANFLHR train_WT_idx002544 train +beta-d-glucose C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O MILMIDNYDSFTYNLVQYLGELGEELVVKRNDSITIDEIEELSPDFLMISPGPCSPDEAGISLEAIKHFAGKIPIFGVCLGHQSIAQVFGGDVVRAERLMHGKTSDIEHDGKTIFEGLKNPLVATRYHSLIVKPETLPSCFTVTAQTKEGEIMAIRHNDLPIEGVQFHPESIMTSFGKEMLRNFIETYRKEVIA train_WT_idx002547 train +beta-d-glucose N MAQRRPAGKKIPFQKDSFLQQFEKLAQSRKHHVLLESARGGRYSIAGLDPIATVKGKDGITTIKHGDEMLFKEGDPLRAFHSWFKTLETETNHEFPDFQGGAIGFLSYDYARYIENFKMLSLDDLETPDIYFLVFDDIAVYDHQEESLWLITHVNGSDQETADVKLSELEQMWLTELPAVTSREMKPETAGSFAAPFTEDGFSQAVEKIKQYIASGDVFQVNLSIRQSQSLSVHPYQIYKTLREVNPSPYMAYLETPDFQIICGSPELLVSKKGKLLETRPIAGTRSRGKTNEEDEALANELIHNEKERAEHVMLVDLERNDLGRVSRYGSVRVNEFMAIEKYSHVMHIVSNVQGELQDGYDAVDIIHAVFPGGTITGAPKVRTMEIIEELEPTRRGLYTGSIGWFGYNHDLQFNIVIRTIYATGGQAFMQSGAGVVIDSVPKHEYKESFKKAFAMQRALELSEEETKIR train_WT_idx002548 train +beta-d-glucose N MILMIDNYDSFTYNLVQYLGELGEELVVKRNDSITIDEIEELSPDFLMISPGPCSPDEAGISLEAIKHFAGKIPIFGVCLGHQSIAQVFGGDVVRAERLMHGKTSDIEHDGKTIFEGLKNPLVATRYHSLIVKPETLPSCFTVTAQTKEGEIMAIRHNDLPIEGVQFHPESIMTSFGKEMLRNFIETYRKEVIA train_WT_idx002549 train +beta-d-glucose N=C(O)CC[C@H](N)C(=O)O MNMNFSFCSTSSELSYPSENVLRFSVASRLFSPKWKKSFISLPCRSKTTRKVLASSRYVPGKLEDLSVVKKSLPRREPVEKLGFVRTLLIDNYDSYTFNIYQALSTINGVPPVVIRNDEWTWEEAYHYLYEDVAFDNIVISPGPGSPMCPADIGICLRLLLECRDIPILGVCLGHQALGYVHGAHVVHAPEPVHGRLSGIEHDGNILFSDIPSGRNSDFKVVRYHSLIIDKESLPKELVPIAWTIYDDTGSFSEKNSCVPVNNTGSPLGNGSVIPVSEKLENRSHWPSSHVNGKQDRHILMGIMHSSFPHYGLQFHPESIATTYGSQLFKNFKDITVNYWSRCKSTSLRRRNINDTANMQVPDATQLLKELSRTRCTGNGSSYFGNPKSLFSAKTNGVDVFDMVDSSYPKPHTKLLRLKWKKHERLAHKVGGVRNIFMELFGKNRGNDTFWLDTSSSDKARGRFSFMGGKGGSLWKQLTFSLSDQSEVTSKHAGHLLIEDSQSSTEKQFLEEGFLDFLRKELSSISYDEKDFEELPFDFCGGYVGCIGYDIKVECGMPINRHKSNAPDACFFFADNVVAIDHQLDDVYILSLYEEGTAETSFLNDTEEKLISLMGLSTRKLEDQTLPVIDSSQSKTSFVPDKSREQYINDVQSCMKYIKDGESYELCLTTQNRRKIGNADPLGLYLHLRERNPAPYAAFLNFSNANLSLCSSSPERFLKLDRNGMLEAKPIKGTIARGSTPEEDEFLKLQLKLSEKNQAENLMIVDLLRNDLGRVCEPGSVHVPNLMDVESYTTVHTMVSTIRGLKKTDISPVECVRAAFPGGSMTGAPKLRSVEILDSLENCSRGLYSGSIGYFSYNGTFDLNIVIRTVIIHEDEASIGAGGAIVALSSPEDEFEEMILKTRAPANAVMEFCSDQRRQ train_WT_idx002550 train +benzyl alcohol Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSARLNNLLQHIAVKDKDSDTMRHLKQRMALASLANQFTVGKDHLKQLMLYMVHQMIEGLEGRESTLRMLPSYVYKTDPSKATGVFYALDLGGTNFRVLRVTCKEGRVADRVDAKFVIPQQALQGTAEDLFGFIAQSVKKMMEQKAPEDLNRTVPLGFTFSFPTEQKGVDHGFLIKWTKGFSTRGVEGKDVVELLQKALKRMEVKVKVVALCNDTVGTLITNYFFDPDTQVGVIIGTGSNACYFEDAYAVTKEPSVAARGTTQTPINMECGNFDSKYKFVLPVTAYDEAMDAVTPNRNFQTQEKMVSGMYLGEISRRMIAHLAELHCLPSALASKMAKPWSFETKFMGMISADRMPGLQFTRQVFQELFQVDVTDVADLHVIRDVCCLVRGRAAQISAMFCSAPLVKTRKEGRATVAIDGSVFEKTPSFRRLLQQNMNAILGPGCDVTTALARDGSGIGAAFISALVVNDK train_WT_idx002553 train +benzyl alcohol O=P([O-])([O-])OP(=O)([O-])[O-] MSARLNNLLQHIAVKDKDSDTMRHLKQRMALASLANQFTVGKDHLKQLMLYMVHQMIEGLEGRESTLRMLPSYVYKTDPSKATGVFYALDLGGTNFRVLRVTCKEGRVADRVDAKFVIPQQALQGTAEDLFGFIAQSVKKMMEQKAPEDLNRTVPLGFTFSFPTEQKGVDHGFLIKWTKGFSTRGVEGKDVVELLQKALKRMEVKVKVVALCNDTVGTLITNYFFDPDTQVGVIIGTGSNACYFEDAYAVTKEPSVAARGTTQTPINMECGNFDSKYKFVLPVTAYDEAMDAVTPNRNFQTQEKMVSGMYLGEISRRMIAHLAELHCLPSALASKMAKPWSFETKFMGMISADRMPGLQFTRQVFQELFQVDVTDVADLHVIRDVCCLVRGRAAQISAMFCSAPLVKTRKEGRATVAIDGSVFEKTPSFRRLLQQNMNAILGPGCDVTTALARDGSGIGAAFISALVVNDK train_WT_idx002554 train +p-chlorobenzyl alcohol Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MQEIIDQFAIDKEKLEIIVQRMSEELTNGLQDKPSTLKMLPSYAPIPTGKEVGTFMGIDVGGTNLRVLLLEIPEPGVRGELKSVECIMPKTSTTVDQFFGFIAQKIKEFVENNNLKEKEIKAGLTFSFAVEQIAIDKGIQQSWSKGWDVKESIGKDIVEIFHNQLAKINVNNIRIVAFINDTVGTFANLAYDDASCGMGLIFGTGTNGCYIEKTSNFAASKLKSVCKEDYMIVNTEWGALDIPELGYNKFDKMIDDVSINKGEHYFEKMISGIYMGWLARLAIRELIEKKVIFERYADAEVFSGSPDDTDCDHSKKYTSRNTGIVEDTTPELILVDEMLKSLGVNDSTLEERKMLKAITEAVVKRAAYLAAAATVCLYRKMVPYMKERTTAGVDGSVFEKSVPFKRFYLEALDLLQPVEKVTCQLSKDGSGLGAVIVAAAVACKQ train_WT_idx002556 train +3-chlorobenzyl alcohol OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O MQEIIDQFAIDKEKMEIIVSKLLEEMENGLQDKPSTLQMLPTYAPIPTGKEVGTFMGIDVGGTNLRVLLLEIPEPGVRGELKSVECIMPKTSTTVDQFFGFIAQKIKEFVENNNLKEKEIKAGLTFSFAVEQIAIDKGIQQSWSKGWDVKESIGKDIVEIFHNQLAKINVNNIRIVAFINDTVGTFANLAYDDASCGMGLIFGTGTNGCYIEKTSNFAASKLKSVYKEDYMIVNTEWGGLQFPELGLNRFDDMINDVSVNKDQQRYEKMISGIYMGWLARLAIRELIEKKVIFERYADAEVFSNSPDDTQFNDKKKYSSRHTEIVEDTSPELSRVDTILKSLGVNDSTLEERKILKAITEAVVKRAAYLSAAATVALYRKMVPYMKERTTAGIDGTVYEKSVPFKRFYLEAIRLLQPKENFTCQLSKDGSGLGAVIVAAAVACKH train_WT_idx002557 train +3-methoxybenzyl alcohol Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MKKATVAAVVVGTAAAVAVAALIMRHRMGKSSKWARARAILKEFEEKCATPDGKLKQVADAMTVEMHAGLASEGGSKLKMLISYVDNLPTGDEGGVFYALDLGGTNFRVLRVQLGGKDGGIIHQEFAEASIPPNLMVGTSEALFDYIAAELAKFVAEEGEEFHPPPGRQRELGFTFSFPIMQTSINSGTLIRWTKGFSIDDTVGKDVVAELTKAMQKREIDMRVSALVNDTVGTLAGGRFTNKDVSIAVILGTGTNAAYVERAQAIPKWHGPLPKSGEMVINMEWGNFRSSHLPLTEYDHAMDTDSLNPGEQIFEKICSGMYLGEILRRVLLRMAEEAGIFGEEVPPKLKNSFILRTPEMSAMHHDTSSDLRVVGDKLKDILEISNTSLKTRRLVVELCNIVATRGARLAAAGILGIIKKMGKDTPRESGPEKIVVAMDGGLYEHYTEYSKCLENTLVELLGKEMATSIVFKHANDGSGIGAALLAASNSVYVEDK train_WT_idx002558 train +4-methoxybenzyl alcohol OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MKKATVAAVVVGTAAAVAVAALIMRHRMGKSSKWARARAILKEFEEKCATPDGKLKQVADAMTVEMHAGLASEGGSKLKMLISYVDNLPTGDEGGVFYALDLGGTNFRVLRVQLGGKDGGIIHQEFAEASIPPNLMVGTSEALFDYIAAELAKFVAEEGEEFHPPPGRQRELGFTFSFPIMQTSINSGTLIRWTKGFSIDDTVGKDVVAELTKAMQKREIDMRVSALVNDTVGTLAGGRFTNKDVSIAVILGTGTNAAYVERAQAIPKWHGPLPKSGEMVINMEWGNFRSSHLPLTEYDHAMDTDSLNPGEQIFEKICSGMYLGEILRRVLLRMAEEAGIFGEEVPPKLKNSFILRTPEMSAMHHDTSSDLRVVGDKLKDILEISNTSLKTRRLVVELCNIVATRGARLAAAGILGIIKKMGKDTPRESGPEKIVVAMDGGLYEHYTEYSKCLENTLVELLGKEMATSIVFKHANDGSGIGAALLAASNSVYVEDK train_WT_idx002559 train +4-methoxybenzyl alcohol O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MKKATVAAVVVGTAAAVAVAALIMRHRMGKSSKWARARAILKEFEEKCATPDGKLKQVADAMTVEMHAGLASEGGSKLKMLISYVDNLPTGDEGGVFYALDLGGTNFRVLRVQLGGKDGGIIHQEFAEASIPPNLMVGTSEALFDYIAAELAKFVAEEGEEFHPPPGRQRELGFTFSFPIMQTSINSGTLIRWTKGFSIDDTVGKDVVAELTKAMQKREIDMRVSALVNDTVGTLAGGRFTNKDVSIAVILGTGTNAAYVERAQAIPKWHGPLPKSGEMVINMEWGNFRSSHLPLTEYDHAMDTDSLNPGEQIFEKICSGMYLGEILRRVLLRMAEEAGIFGEEVPPKLKNSFILRTPEMSAMHHDTSSDLRVVGDKLKDILEISNTSLKTRRLVVELCNIVATRGARLAAAGILGIIKKMGKDTPRESGPEKIVVAMDGGLYEHYTEYSKCLENTLVELLGKEMATSIVFKHANDGSGIGAALLAASNSVYVEDK train_WT_idx002560 train +isovanillyl alcohol Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSRRLNNILEHISIQGNDGETVRAVKRDVAMAALTNQFTMSVESMRQIMTYLLYEMVEGLEGRESTVRMLPSYVYKADPKRATGVFYALDLGGTNFRVLRVACKEGAVVDSSTSAFKIPKYALEGNATDLFDFIASNVKKTMETRAPEDLNRTVPLGFTFSFPVEQTKVNRGVLIRWTKGFSTKGVQGNDVIALLQAAFGRVSLKVNVVALCNDTVGTLISHYFKDPEVQVGVIIGTGSNACYFETASAVTKDPAVAARGSALTPINMESGNFDSKYRFVLPTTKFDLDIDDASLNKGQQALEKMISGMYLGEIARRVIVHLSSINCLPAALQTALGNRGSFESRFAGMISADRMPGLQFTRSTIQKVCGVDVQSIEDLRIIRDVCRLVRGRAAQLSASFCCAPLVKTQTQGRATIAIDGSVFEKIPSFRRVLQDNINRILGPECDVRAVLAKDGSGIGAAFISAMVVNDK train_WT_idx002561 train +2,4-hexadien-1-ol Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MQEIIDQFAIDKEKMEIIVSKLLEEMENGLQDKPSTLQMLPTYAPIPTGKEVGTFMGIDVGGTNLRVLLLEIPEPGVRGELKSVECIMPKTSTTVDQFFGFIAQKIKEFVENNNLKEKEIKAGLTFSFAVEQIAIDKGIQQSWSKGWDVKESIGKDIVEIFHNQLAKINVNNIRIVAFINDTVGTFANLAYDDASCGMGLIFGTGTNGCYIEKTSNFAASKLKSVYKEDYMIVNTEWGGLQFPELGLNRFDDMINDVSVNKDQQRYEKMISGIYMGWLARLAIRELIEKKVIFERYADAEVFSNSPDDTQFNDKKKYSSRHTEIVEDTSPELSRVDTILKSLGVNDSTLEERKILKAITEAVVKRAAYLSAAATVALYRKMVPYMKERTTAGIDGTVYEKSVPFKRFYLEAIRLLQPKENFTCQLSKDGSGLGAVIVAAAVACKH train_WT_idx002562 train +2,4-hexadien-1-ol O=P(O)(O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MQEIIDQFAIDKEKMEIIVSKLLEEMENGLQDKPSTLQMLPTYAPIPTGKEVGTFMGIDVGGTNLRVLLLEIPEPGVRGELKSVECIMPKTSTTVDQFFGFIAQKIKEFVENNNLKEKEIKAGLTFSFAVEQIAIDKGIQQSWSKGWDVKESIGKDIVEIFHNQLAKINVNNIRIVAFINDTVGTFANLAYDDASCGMGLIFGTGTNGCYIEKTSNFAASKLKSVYKEDYMIVNTEWGGLQFPELGLNRFDDMINDVSVNKDQQRYEKMISGIYMGWLARLAIRELIEKKVIFERYADAEVFSNSPDDTQFNDKKKYSSRHTEIVEDTSPELSRVDTILKSLGVNDSTLEERKILKAITEAVVKRAAYLSAAATVALYRKMVPYMKERTTAGIDGTVYEKSVPFKRFYLEAIRLLQPKENFTCQLSKDGSGLGAVIVAAAVACKH train_WT_idx002563 train +2,4-hexadien-1-ol OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O DSEEMRYITQRLALASLATQFTMSPEKMKQLTMYMIHEMVEGLEGRPSTVRMLPSFVYTSDPAKATGVYYALDLGGTNFRVLRVSLRGGKVDDRTDSKFVIPKSALVGDATDLFDFIAQSVKKMMSENAPEDLEKRVPLGFTFSFPVDQKAVNKGLLIKWTKGFSTKNVEGSDVVELLQASLRRVRVNVNVVALCNDTVGTLVARYFVDTDVQVGVIIGTGSNACYFERASAVTKDPAVSARGNAVTPINMECGNFDSKYKYALPITVYDDEMDAITPNRENQRQEKLVSGMYLGEISRRLIVHLAHLGCLPRGLVDGLCKPWAFESKHMGMVAADQMPGLQFTRELIKRVAGVDVTDTSDLHTIREACCLVRNRAAQQGSVFTAAPMLKTRTQGLATVAVDGSVYEKTPSFQRLYQECITSILGSTSNAKVVLQKDGSGVGAAMICALAA train_WT_idx002565 train +d-galactose OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MVHLGPKKPQARKGSMADVPKELMDEIHQLEDMFTVDSETLRKVVKHFIDELNKGLTKKGGNIPMIPGWVMEFPTGKESGNYLAIDLGGTNLRVVLVKLSGNHTFDTTQSKYKLPHDMRTTKHQEELWSFIADSLKDFMVEQELLNTKDTLPLGFTFSYPASQNKINEGILQRWTKGFDIPNVEGHDVVPLLQNEISKRELPIEIVALINDTVGTLIASYYTDPETKMGVIFGTGVNGAFYDVVSDIEKLEGKLADDIPSNSPMAINCEYGSFDNEHLVLPRTKYDVAVDEQSPRPGQQAFEKMTSGYYLGELLRLVLLELNEKGLMLKDQDLSKLKQPYIMDTSYPARIEDDPFENLEDTDDIFQKDFGVKTTLPERKLIRRLCELIGTRAARLAVCGIAAICQKRGYKTGHIAADGSVYNKYPGFKEAAAKGLRDIYGWTGDASKDPITIVPAEDGSGAGAAVIAALSEKRIAEGKSLGIIGA train_WT_idx002566 train +d-galactose OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MVHLGPKKPQARKGSMADVPKELMQQIENFEKIFTVPTETLQAVTKHFISELEKGLSKKGGNIPMIPGWVMDFPTGKESGDFLAIDLGGTNLRVVLVKLGGDRTFDTTQSKYRLPDAMRTTQNPDELWEFIADSLKAFIDEQFPQGISEPIPLGFTFSFPASQNKINEGILQRWTKGFDIPNIENHDVVPMLQKQITKRNIPIEVVALINDTTGTLVASYYTDPETKMGVIFGTGVNGAYYDVCSDIEKLQGKLSDDIPPSAPMAINCEYGSFDNEHVVLPRTKYDITIDEESPRPGQQTFEKMSSGYYLGEILRLALMDMYKQGFIFKNQDLSKFDKPFVMDTSYPARIEEDPFENLEDTDDLFQNEFGINTTVQERKLIRRLSELIGARAARLSVCGIAAICQKRGYKTGHIAADGSVYNRYPGFKEKAANALKDIYGWTQTSLDDYPIKIVPAEDGSGAGAAVIAALAQKRIAEGKSVGIIGA train_WT_idx002567 train +d-galactose Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MVHLGPKKPQARKGSMADVPKELMQQIENFEKIFTVPTETLQAVTKHFISELEKGLSKKGGNIPMIPGWVMDFPTGKESGDFLAIDLGGTNLRVVLVKLGGDRTFDTTQSKYRLPDAMRTTQNPDELWEFIADSLKAFIDEQFPQGISEPIPLGFTFSFPASQNKINEGILQRWTKGFDIPNIENHDVVPMLQKQITKRNIPIEVVALINDTTGTLVASYYTDPETKMGVIFGTGVNGAYYDVCSDIEKLQGKLSDDIPPSAPMAINCEYGSFDNEHVVLPRTKYDITIDEESPRPGQQTFEKMSSGYYLGEILRLALMDMYKQGFIFKNQDLSKFDKPFVMDTSYPARIEEDPFENLEDTDDLFQNEFGINTTVQERKLIRRLSELIGARAARLSVCGIAAICQKRGYKTGHIAADGSVYNRYPGFKEKAANALKDIYGWTQTSLDDYPIKIVPAEDGSGAGAAVIAALAQKRIAEGKSVGIIGA train_WT_idx002568 train +d-galactose Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MIASHLLAYFFTELNHDQVQKVDQYLYHMRLSDETLLEISKRFRKEMEKGLGATTHPTAAVKMLPTFVRSTPDGTEHGEFLALDLGGTNFRVLWVKVTDNGLQKVEMENQIYAIPEDIMRGSGTQLFDHIAECLANFMDKLQIKDKKLPLGFTFSFPCHQTKLDESFLVSWTKGFKSSGVEGRDVVALIRKAIQRRGDFDIDIVAVVNDTVGTMMTCGYDDHNCEIGLIVGTGSNACYMEEMRHIDMVEGDEGRMCINMEWGAFGDDGSLNDIRTEFDQEIDMGSLNPGKQLFEKMISGMYMGELVRLILVKMAKEELLFGGKLSPELLNTGRFETKDISDIEGEKDGIRKAREVLMRLGLDPTQEDCVATHRICQIVSTRSASLCAATLAAVLQRIKENKGEERLRSTIGVDGSVYKKHPHFAKRLHKTVRRLVPGCDVRFLRSEDGSGKGAAMVTAVAYRLADQHRARQKTLEHLQLSHDQLLEVKRRMKVEMERGLSKETHASAPVKMLPTYVCATPDGTEKGDFLALDLGGTNFRVLLVRVRNGKWGGVEMHNKIYAIPQEVMHGTGDELFDHIVQCIADFLEYMGMKGVSLPLGFTFSFPCQQNSLDESILLKWTKGFKASGCEGEDVVTLLKEAIHRREEFDLDVVAVVNDTVGTMMTCGFEDPHCEVGLIVGTGSNACYMEEMRNVELVEGEEGRMCVNMEWGAFGDNGCLDDFRTEFDVAVDELSLNPGKQRFEKMISGMYLGEIVRNILIDFTKRGLLFRGRISERLKTRGIFETKFLSQIESDCLALLQVRAILQHLGLESTCDDSIIVKEVCTVVARRAAQLCGAGMAAVVDRIRENRGLDALKVTVGVDGTLYKLHPHFAKVMHETVKDLAPKCDVSFLQSEDGSGKGAALITAVACRIREAGQR train_WT_idx002570 train +d-galactose Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MASPRELTQNPLKKIWMPYSNGRPALHASQRGVCMTNCPTLIVMVGLPARGKTYISKKLTRYLNWIGVPTREFNVGQYRRDMVKTYKSFEFFLPDNEEGLKIRKQCALAALNDVRKFLSEEGGHVAVFDATNTTRERRAMIFNFGEQNGYKTFFVESICVDPEVIAANIVQVKLGSPDYVNRDSDEATEDFMRRIECYENSYESLDEEQDRDLSYIKIMDVGQSYVVNRVADHIQSRIVYYLMNIHVTPRSIYLCRHGESELNLKGRIGGDPGLSPRGREFSKHLAQFISDQNIKDLKVWTSQMKRTIQTAEALSVPYEQWKVLNEIDAGVCEEMTYEEIQDHYPLEFALRDQDKYRYRYPKGESYEDLVQRLEPVIMELERQENVLVICHQAVMRCLLAYFLDKAAEELPYLKCPLHTVLKLTPVAYGCKVESIFLNVAAVNTHRDRPQNVDISRPSEEALVTVPAHQ train_WT_idx002571 train +d-galactose O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-] MSGASSSEQNNNSYETKTPNLRMSEKKCSWASYMTNSPTLIVMIGLPARGKTYVSKKLTRYLNWIGVPTKVFNLGVYRREAVKSYKSYDFFRHDNEEAMKIRKQCALVALEDVKAYLTEENGQIAVFDATNTTRERRDMILNFAEQNSFKVFFVESVCDDPDVIAANILEVKVSSPDYPERNRENVMEDFLKRIECYKVTYRPLDPDNYDKDLSFIKVINVGQRFLVNRVQDYIQSKIVYYLMNIHVQPRTIYLCRHGESEFNLLGKIGGDSGLSVRGKQFAQALRKFLEEQEITDLKVWTSQLKRTIQTAESLGVPYEQWKILNEIDAGVCEEMTYAEIEKRYPEEFALRDQEKYLYRYPGGESYQDLVQRLEPVIMELERQGNVLVISHQAVMRCLLAYFLDKGADELPYLRCPLHTIFKLTPVAYGCKVETIKLNVEAVNTHRDKPTNNFPKNQTPVRMRRNSFTPLSSSNTIRRPRNYSVGSRPLKPLSPLRAQDMQEGAD train_WT_idx002572 train +d-galactose CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\CCCCCCCC MNQLNISHNWKIKSFTSITFCDHCGSMLWGICTQGFQCSDCNFSAHSHCTNLVTLHCNNNKNNSKPNEKPATITAAAASSSTTTTTTTETSTNTAASTTTTTNNIDIKNKDKTPTTSPFSSPILSSYNNNSGNEFCSNRQHKFHKTSKSITKFCNYCRETTFTISGEPVMCSECRYIAHGHCQTKVPLNCIIPYSSPINTINDGGNVRHHWVEGNLKKSKKCIHCMEPCEKSFSLAHYKCLWCHKYLHSSCFDKHNPICDFGSLSDMILPPSSIRLLSTTATTTNKIEKLIIEEQQPQLSSSPSSPRLNINNNNNNNEIIEWELIENSNMPEKVLFVFVNSKSGGQFGSTLIRKLSSLLNPLQIIDLIKCGGPDSTLQMINRYLAKHPEQTNRFRILVCGGDGTVGWLFKQMTKHLVPSTIPIGIIPLGTGNDLARSLGWGIGYDGEKLIEILKSINEAKTIQMDTWSIEMWDDDKPEDRRVIEMNNYFSIGLDAMVALGFHLARNANPQLFTGRTVNKLWYTKIGLEEFVTKNFVSLARIVKINVGTREIRVDRSIEGIIILNLGSYAGGVDLWGANRKDNQTHSDGTGNQFIDDQTLEIVGVTSLPHLGSCLSSISSPIKMGQADEIRIQVSMPSIILKDKSNEIETAFQVDGEPEPIEVRNCTFKISFFKKVSMLSNRSFKPRIENHDSDLSTFQISQSPNLYSPPSFKNPPPNLNQYQQPHQPPQSQPQPQPQPQQSLQSPQSPEPINNNTNNNNNNNNNNNNNNNNNNNNNNNNNNNNNNNNNNNNNNNNNNSNNNNNNISNDLTNNSEVNPEKSTNNEKTNDNNNNNNNNINTPFEPISLPDENNNNNNNNNNNNNNNNNNNNNNETNSEKSYTNNCDEVD train_WT_idx002573 train +d-galactose Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MIKKIGVLTSGGDAPGMNAAIRGVVRSALTEGLEVMGIYDGYLGLYEDRMVQLDRYSVSDMINRGGTFLGSARFPEFRDENIRAVAIENLKKRGIDALVVIGGDGSYMGAMRLTEMGFPCIGLPGTIDNDIKGTDYTIGFFTALSTVVEAIDRLRDTSSSHQRISVVEVMGRYCGDLTLAAAIAGGCEFVVVPEVEFSREDLVNEIKAGIAKGKKHAIVAITEHMCDVDELAHFIEKETGRETRATVLGHIQRGGSPVPYDRILASRMGAYAIDLLLAGYGGRCVGIQNEQLVHHDIIDAIENMKRPFKGDWLDCAKKLY train_WT_idx002574 train +d-galactose Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MKRIGVLTSGGDSPGMNAAIRSVVRKAIYHGVEVYGVYHGYAGLIAGNIKKLEVGDVGDIIHRGGTILYTARCPEFKTEEGQKKGIEQLKKHGIEGLVVIGGDGSYQGAKKLTEHGFPCVGVPGTIDNDIPGTDFTIGFDTALNTVIDAIDKIRDTATSHERTYVIEVMGRHAGDIALWSGLAGGAETILIPEADYDMNDVIARLKRGHERGKKHSIIIVAEGVGSGVDFGRQIQEATGFETRVTVLGHVQRGGSPTAFDRVLASRLGARAVELLLEGKGGRCVGIQNNQLVDHDIAEALANKHTIDQRMYALSKELSI train_WT_idx002576 train +d-galactose Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MKRIGVLTSGGDSPGMNAAIRSVVRKAIYHGVEVYGVYHGYAGLIAGNIKKLEVGDVGDIIHRGGTILYTARCPEFKTEEGQKKGIEQLKKHGIEGLVVIGGDGSYQGAKKLTEHGFPCVGVPGTIDNDIPGTDFTIGFDTALNTVIDAIDKIRDTATSHERTYVIEVMGRHAGDIALWSGLAGGAETILIPEADYDMNDVIARLKRGHERGKKHSIIIVAEGVGSGVDFGRQIQEATGFETRVTVLGHVQRGGSPTAFDRVLASRLGARAVELLLEGKGGRCVGIQNNQLVDHDIAEALANKHTIDQRMYALSKELSI train_WT_idx002577 train +d-galactose Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MVRIYTLTLAPSLDSATITPQIYPEGKLRCTAPVFEPGGGGINVARAIAHLGGSATAIFPAGGATGEHLVSLLADENVPVATVEAKDWTRQNLHVHVEASGEQYRFVMPGAALNEDEFRQLEEQVLEIESGAILVISGSLPPGVKLEKLTQLISAAQKQGIRCIVDSSGEALSAALAIGNIELVKPNQKELSALVNRELTQPDDVRKAAQEIVNSGKAKRVVVSLGPQGALGVDSENCIQVVPPPVKSQSTVGAGDSMVGAMTLKLAENASLEEMVRFGVAAGSAATLNQGTRLCSHDDTQKIYAYLSR train_WT_idx002580 train +d-galactose Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MAVESRSRVTSKLVKAHRAMLNSVTQEDLKVDRLPGADYPNPSKKYSSRTEFRDKTDYIMYNPRPRDEPSSENPVSVSPLLCELAAARSRIHFNPTETTIGIVTCGGICPGLNDVIRSITLTGINVYNVKRVIGFRFGYWGLSKKGSQTAIELHRGRVTNIHHYGGTILGSSRGPQDPKEMVDTLERLGVNILFTVGGDGTQRGALVISQEAKRRGVDISVFGVPKTIDNDLSFSHRTFGFQTAVEKAVQAIRAAYAEAVSANYGVGVVKLMGRDSGFIAAQAAVASAQANICLVPENPISEQEVMSLLERRFCHSRSCVIIVAEGFGQDWGRGSGGYDASGNKKLIDIGVILTEKVKAFLKANKSRYPDSTVKYIDPSYMIRACPPSANDALFCATLATLAVHEAMAGATGCIIAMRHNNYILVPIKVATSVRRVLDLRGQLWRQVREITVDLGSDVRLARKLEIRRELEAINRNRDRLHEELAKL train_WT_idx002581 train +d-galactose Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MNKPFIAIEGPIGVGKSSLAHKLSQTLDFYEEKEIITENPFLSDFYEDISKWSFQTEMFFLCNRYKQFQDVTQLNQGVVSDYHIHKNKIFAKNTLSSVEFQKFSKIYDILTEDMIMPNMIIFLDADLDVLKSRIAKRNRSFEHQIEDEYLLKLKKDYREYYESLQSNGSNVVLIDTTSIDFLKNEQDYEDILHIILPMIGDITNE train_WT_idx002582 train +d-galactose Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MFRRSLMFMISNNKNTNMVSSINTTNKVNNFSKIIILEGNISAGKTYLSSKLGDLLGYKVFLEPTATNPYLSLFYKEPSKYALIMQKWLLNQRYNTFLNALQYSLENEQGVILDRSVYSDWVFAENCRSEGLISAEGFKEYNSIRDRFLSNIPIPNVTLFLDVDPKQCLQRIQNRKRDCEQSIPLSYLSGLDNCYKKFLIEMKSKGSNVIILDWNNFGDINLVLNEINNDNFNNFNNSNNSKFNDVNYKKQQLISDIENEKNNLKEMKFFLNENNNNNNQEKIKS train_WT_idx002583 train +d-galactose N=c1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2[nH]1 MFRRSLMFMISNNKNTNMVSSINTTNKVNNFSKIIILEGNISAGKTYLSSKLGDLLGYKVFLEPTATNPYLSLFYKEPSKYALIMQKWLLNQRYNTFLNALQYSLENEQGVILDRSVYSDWVFAENCRSEGLISAEGFKEYNSIRDRFLSNIPIPNVTLFLDVDPKQCLQRIQNRKRDCEQSIPLSYLSGLDNCYKKFLIEMKSKGSNVIILDWNNFGDINLVLNEINNDNFNNFNNSNNSKFNDVNYKKQQLISDIENEKNNLKEMKFFLNENNNNNNQEKIKS train_WT_idx002584 train +d-galactose [Mg+2] MNTAPFIAIEGPIGAGKTTLATMLSQKFGFPMINEIVEDNPYLDKFYDNIKEWSFQLEMFFLCHRYKQLEDTSDHFLKKGQPVIADYHIYKNVIFAERTLSPHQLEKYKKIYHLLTDDLPKPNFIIYIKASLPTLLHRIEKRGRPFEKKIETSYLEQLISDYEVAIKQLQEADPELTVLTVDGDSKDFVLNKSDFERIAAHVKELIV train_WT_idx002586 train +d-galactose [Mg+2] MKIAIFGTVGAGKSTISAEISKKLGYEIFKEPVEENPYFEQYYKDLKKTVFKMQIYMLTARSKQLKQAKNLENIIFDRTLLEDPIFMKVNYDLNNVDQTDYNTYIDFYNNVVLENLKIPENKLSFDIVIYLRVSTKTAISRIKKRGRSEELLIGEEYWETLNKNYEEFYKQNVYDFPFFVVDAELDVKTQIELIMNKLNSIKNPN train_WT_idx002587 train +d-galactose C=C(OP(=O)(O)O)C(=O)O MVNLVIVSHSSRLGEGVGELARQMLMSDSCKIAIAAGIDDPQNPIGTDAVKVMEAIESVADADHVLVMMDMGSALLSAETALELLAPEIAAKVRLCAAPLVEGTLAATVSAASGADIDKVIFDAMHALEAKREQLGLPSSDTEISDTCPAYDEEARSLAVVIKNRNGLHVRPASRLVYTLSTFNADMLLEKNGKCVTPESINQIALLQVRYNDTLRLIAKGPEAEEALIAFRQLAEDNFGETEEVAPPTLRPVPPVSGKAFYYQPVLCTVQAKSTLTVEEEQDRLRQAIDFTLLDLMTLTAKAEASGLDDIAAIFSGHHTLLDDPELLAAASELLQHEHCTAEYAWQQVLKELSQQYQQLDDEYLQARYIDVDDLLHRTLVHLTQTKEELPQFNSPTILLAENIYPSTVLQLDPAVVKGICLSAGSPVSHSALIARELGIGWICQQGEKLYAIQPEETLTLDVKTQRFNRQG train_WT_idx002588 train +d-galactose C=C(OP(=O)(O)O)C(=O)O MSLSRTQIVNWLTRCGDIFSTESEYLTGLDREIGDADHGLNMNRGFSKVVEKLPAIADKDIGFILKNTGMTLLSSVGGASGPLFGTFFIRAAQATQARQSLTLEELYQMFRDGADGVISRGKAEPGDKTMCDVWVPVVESLRQSSEQNLSVPVALEAASSIAESAAQSTITMQARKGRASYLGERSIGHQDPGATSVMFMMQMLALAAKE train_WT_idx002589 train +d-galactose C=C(OP(=O)(O)O)C(=O)O MKKLINDVQDVLDEQLAGLAKAHPSLTLHQDPVYVTRADAPVAGKVALLSGGGSGHEPMHCGYIGQGMLSGACPGEIFTSPTPDKIFECAMQVDGGEGVLLIIKNYTGDILNFETATELLHDSGVKVTTVVIDDDVAVKDSLYTAGRRGVANTVLIEKLVGAAAERGDSLDACAELGRKLNNQGHSIGIALGACTVPAAGKPSFTLADNEMEFGVGIHGEPGIDRRPFSSLDQTVDEMFDTLLVNGSYHRTLRFWDYQQGSWQEEQQTKQPLQSGDRVIALVNNLGATPLSELYGVYNRLTTRCQQAGLTIERNLIGAYCTSLDMTGFSITLLKVDDETLALWDAPVHTPALNWGK train_WT_idx002590 train +d-galactose [Mg+2] MSTDLDVVTLGEAMLMLVAGEAGPLEGAQTFHKRTAGAETNVAIGLSRLGLKVGWASRLGDDSMARYLLGEMQREGVDCSQVVCEPGERTGFQFKGRVDDGSDPPVEYHRRGSAASRMNPEHLDGRWLRRSRHLHVTGVFPALAAGTQAATRQAIATMQAAGRTISFDPNLRPTLWASPELMRETLNDLAQQCDWVLPGIEEGRFLTGHAEPERIAAFYRARGARLVVVKLGADGAYFDGEAGTGHVEAFSVEHVVDTVGAGDGFAVGVISALLEGRPVRDAVRRGAWIGARAVQVRGDTEGLPTHAQLAAASL train_WT_idx002592 train +d-galactose O=C(CO)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO MASRPVTLGIDLGTTSVKAALLEAAPSLPSGFVVLASCARAARAETESAVAGPQGREQDVTRIIQALNECLDALPRQQLQRVRGIGVSGQMHGILFWKAGQGCEWMEGGPAFVFEPRAVSHLVTWQDGRCNSSFLASLPKPDSHLSVATGFGCATIFWLLKNSPEFLKSYDAAGTIQDYVVAMLCGLPRPLMSDQNAASWGYFNTQSQSWNLDTLEKAGFPIHLLPDIAEPGSMAGRTSHTWFEIPKGTQVGIALGDLQASVYSCMGQRTDAVLNISTSVQLAASMPVGFQPLQTPDPAAPVAFFPYFDRTYLGVAASLNGGNVLATFVHMLVQWMADLGLEVEESTVYSRMIQAAAQQKDTHLTITPTVLGERHLPDQLASVTRISSSDLSLGHVTRALCRGIVQNLHSMLPFQQLKEWGVARVVGSGSALSRNEVLKQEVQRAFPFPVCFGQDVDAAFGAALVMLQRDLSQKEP train_WT_idx002593 train +d-galactose Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O MAEAASCARKGTKYAEGTQPFTVLIEGNIGSGKTTYLNHFEKYKNDICLLTEPVEKWRNVNGVNLLELMYKDPKKWAMPFQSYVTLTMLQSHTAPTNKKLKIMERSIFSARYCFVENMRRNGSLEQGMYNTLEEWYKFIEESIHVQADLIIYLRTSPEVAYERIRQRARSEESCVPLKYLQELHELHEDWLIHQRRPQSCKVLVLDADLNLENIGTEYQRSESSIFDAISSNQQPSPVLVSPSKRQRVAR train_WT_idx002594 train +d-galactose Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 MAEAASCARKGTKYAEGTQPFTVLIEGNIGSGKTTYLNHFEKYKNDICLLTEPVEKWRNVNGVNLLELMYKDPKKWAMPFQSYVTLTMLQSHTAPTNKKLKIMERSIFSARYCFVENMRRNGSLEQGMYNTLEEWYKFIEESIHVQADLIIYLRTSPEVAYERIRQRARSEESCVPLKYLQELHELHEDWLIHQRRPQSCKVLVLDADLNLENIGTEYQRSESSIFDAISSNQQPSPVLVSPSKRQRVAR train_WT_idx002595 train +d-galactose Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MAEAASCARKGTKYAEGTQPFTVLIEGNIGSGKTTYLNHFEKYKNDICLLTEPVEKWRNVNGVNLLELMYKDPKKWAMPFQSYVTLTMLQSHTAPTNKKLKIMERSIFSARYCFVENMRRNGSLEQGMYNTLEEWYKFIEESIHVQADLIIYLRTSPEVAYERIRQRARSEESCVPLKYLQELHELHEDWLIHQRRPQSCKVLVLDADLNLENIGTEYQRSESSIFDAISSNQQPSPVLVSPSKRQRVAR train_WT_idx002596 train +d-galactose N=c1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2[nH]1 MAEAASCARKGTKYAEGTQPFTVLIEGNIGSGKTTYLNHFEKYKNDICLLTEPVEKWRNVNGVNLLELMYKDPKKWAMPFQSYVTLTMLQSHTAPTNKKLKIMERSIFSARYCFVENMRRNGSLEQGMYNTLEEWYKFIEESIHVQADLIIYLRTSPEVAYERIRQRARSEESCVPLKYLQELHELHEDWLIHQRRPQSCKVLVLDADLNLENIGTEYQRSESSIFDAISSNQQPSPVLVSPSKRQRVAR train_WT_idx002597 train +d-galactose OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MPTWEELYKNAIEKAIKSVPKVKGVLLGYNTNIDAIKYLDSKDLEERIIKAGKEEVIKYSEELPDKINTVSQLLGSILWSIRRGKAAELFVESCPVRFYMKRWGWNELRMGGQAGIMANLLGGVYGVPVIVHVPQLSRLQANLFLDGPIYVPTLENGEVKLIHPKEFSGDEENCIHYIYEFPRGFRVFEFEAPRENRFIGSADDYNTTLFIREEFRESFSEVIKNVQLAILSGLQALTKENYKEPFEIVKSNLEVLNEREIPVHLEFAFTPDEKVREEILNVLGMFYSVGLNEVELASIMEILGEKKLAKELLAHDPVDPIAVTEAMLKLAKKTGVKRIHFHTYGYYLALTEYKGEHVRDALLFAALAAAAKAMKGNITSLEEIREATSVPVNEKATQVEEKLRAEYGIKEGIGEVEGYQIAFIPTKIVAKPKSTVGIGDTISSSAFIGEFSFTL train_WT_idx002598 train +d-galactose Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MATEPPSPLRVEAPGPPEMRTSPAIESTPEGTPQPAGGRLRFLNGCVPLSHQVAGHMYGKDKVGILQHPDGTVLKQLQPPPRGPRELEFYNMVYAADCFDGVLLELRKYLPKYYGIWSPPTAPNDLYLKLEDVTHKFNKPCIMDVKIGQKSYDPFASSEKIQQQVSKYPLMEEIGFLVLGMRVYHVHSDSYETENQHYGRSLTKETIKDGVSRFFHNGYCLRKDAVAASIQKIEKILQWFENQKQLNFYASSLLFVYEGSSQPTTTKLNDRTLAEKFLSKGQLSDTEVLEYNNNFHVLSSTANGKIESSVGKSLSKMYARHRKIYTKKHHSQTSLKVENLEQDNGWKSMSQEHLNGNVLSQLEKVFYHLPTGCQEIAEVEVRMIDFAHVFPSNTIDEGYVYGLKHLISVLRSILDN train_WT_idx002599 train +d-galactose Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MLIRAFIPAHITAFFVPVFHEEPLKAGSLGAGVNLSKGTNVFASIETGTLERHIHVAFNGEPVKREEAEITYYVAEKLVPKDFLGEVEVWQYFDFPNGYGFGNSAGGALGTALALSYAFGGTWLRAAQLAHEAEVKHKGGLGDVIGQLAGGIEVRIKPGGPGIGVTDNLFFEDYKVLVVPLGRLSTREVLDGDVVKAIEVEGRKALEELLKEPKPERMMVLARNFAEKTGLLPGELSEIARELDKVLKNPSSMIMLGKGLFALVRDEEAEKAKQLLSDMNLPYDIAEIYTERPKVGRWVG train_WT_idx002602 train +d-galactose [Mg+2] MKSGRFIGVMSGTSLDGVDVVLATIDEHRVAQLASLSWPIPVSLKQAVLDICQGQQLTLSQFGQLDTQLGQLFADAVNALLKEQNLQARDIVAIGCHGQTVWHEPTGVAPHTLQIGDNNQIVARTGITVVGDFRRRDIALGGQGAPLVPAFHHALLAHPTERRMVLNIGGIANLSLLIPGQPVGGYDTGPGNMLMDAWIWRQAGKPYDKDAEWARAGKVILPLLQNMLSDPYFSQPAPKSTGREYFNYGWLERHLRHFPGVDPRDVQATLAELTAVTISEQVLLSGGCERLMVCGGGSRNPLLMARLAALLPGTEVTTTDAVGISGDDMEALAFAWLAWRTLAGLPGNLPSVTGASQETVLGAIFPANP train_WT_idx002604 train +d-galactose OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MAEVVAVDVGATWVRMAIVRGGVIEAIKRERNPGTEEGLERVLQGLAEGLGIDRGRVEKVGAASIGPLDLRRGYIVGSPNIKSHIVRLSTILKRLFPKSKVAIANDAVAAAWGEYLLGRLAGTPDLGYITMSTGVGGGFVVGGRLLLGSRGNAHEVGHIVVDMGWEGGRCGCGGTGHWEAIAGGRWIPRTSSVLARGWRGPETSLYRAALEGRVGSAREVFEAAAVGDDFALHVIDYIARASAAGIASVKAAYDVDAVIIGGSVYLNNRRMLRPLIERHLAAYAPFSSRIEVVDASFGDNEGVMGAYAIAYRNPEDLPIF train_WT_idx002605 train +d-galactose O=CC[C@@H](O)[C@H](O)[C@H](O)CO MAEVVAVDVGATWVRMAIVRGGVIEAIKRERNPGTEEGLERVLQGLAEGLGIDRGRVEKVGAASIGPLDLRRGYIVGSPNIKSHIVRLSTILKRLFPKSKVAIANDAVAAAWGEYLLGRLAGTPDLGYITMSTGVGGGFVVGGRLLLGSRGNAHEVGHIVVDMGWEGGRCGCGGTGHWEAIAGGRWIPRTSSVLARGWRGPETSLYRAALEGRVGSAREVFEAAAVGDDFALHVIDYIARASAAGIASVKAAYDVDAVIIGGSVYLNNRRMLRPLIERHLAAYAPFSSRIEVVDASFGDNEGVMGAYAIAYRNPEDLPIF train_WT_idx002606 train +d-galactose N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O MAEVVAVDVGATWVRMAIVRGGVIEAIKRERNPGTEEGLERVLQGLAEGLGIDRGRVEKVGAASIGPLDLRRGYIVGSPNIKSHIVRLSTILKRLFPKSKVAIANDAVAAAWGEYLLGRLAGTPDLGYITMSTGVGGGFVVGGRLLLGSRGNAHEVGHIVVDMGWEGGRCGCGGTGHWEAIAGGRWIPRTSSVLARGWRGPETSLYRAALEGRVGSAREVFEAAAVGDDFALHVIDYIARASAAGIASVKAAYDVDAVIIGGSVYLNNRRMLRPLIERHLAAYAPFSSRIEVVDASFGDNEGVMGAYAIAYRNPEDLPIF train_WT_idx002607 train +2-methylene-1,3-propanediol OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MLDDRARMEAAKKEKVEQILAEFQLQEEDLKKVMRRMQKEMDRGLRLETHEEASVKMLPTYVRSTPEGSEVGDFLSLDLGGTNFRVMLVKVGEGEEGQWSVKTKHQMYSIPEDAMTGTAEMLFDYISECISDFLDKHQMKHKKLPLGFTFSFPVRHEDIDKGILLNWTKGFKASGAEGNNVVGLLRDAIKRRGDFEMDVVAMVNDTVATMISCYYEDHQCEVGMIVGTGCNACYMEEMQNVELVEGDEGRMCVNTEWGAFGDSGELDEFLLEYDRLVDESSANPGQQLYEKLIGGKYMGELVRLVLLRLVDENLLFHGEASEQLRTRGAFETRFVSQVESDTGDRKQIYNILSTLGLRPSTTDCDIVRRACESVSTRAAHMCSAGLAGVINRMRESRSEDVMRITVGVDGSVYKLHPSFKERFHASVRRLTPSCEITFIESEEGSGRGAALVSAVACKKACMLGQ train_WT_idx002608 train +methyl alpha-d-galactopyranoside Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MLDDRARMEAAKKEKVEQILAEFQLQEEDLKKVMRRMQKEMDRGLRLETHEEASVKMLPTYVRSTPEGSEVGDFLSLDLGGTNFRVMLVKVGEGEEGQWSVKTKHQMYSIPEDAMTGTAEMLFDYISECISDFLDKHQMKHKKLPLGFTFSFPVRHEDIDKGILLNWTKGFKASGAEGNNVVGLLRDAIKRRGDFEMDVVAMVNDTVATMISCYYEDHQCEVGMIVGTGCNACYMEEMQNVELVEGDEGRMCVNTEWGAFGDSGELDEFLLEYDRLVDESSANPGQQLYEKLIGGKYMGELVRLVLLRLVDENLLFHGEASEQLRTRGAFETRFVSQVESDTGDRKQIYNILSTLGLRPSTTDCDIVRRACESVSTRAAHMCSAGLAGVINRMRESRSEDVMRITVGVDGSVYKLHPSFKERFHASVRRLTPSCEITFIESEEGSGRGAALVSAVACKKACMLGQ train_WT_idx002609 train +sn-glycerol 3-phosphate OC[C@H]1O[C@@](O)(CO)[C@@H](O)[C@@H](O)[C@@H]1O MLDDRARMEAAKKEKVEQILAEFQLQEEDLKKVMRRMQKEMDRGLRLETHEEASVKMLPTYVRSTPEGSEVGDFLSLDLGGTNFRVMLVKVGEGEEGQWSVKTKHQMYSIPEDAMTGTAEMLFDYISECISDFLDKHQMKHKKLPLGFTFSFPVRHEDIDKGILLNWTKGFKASGAEGNNVVGLLRDAIKRRGDFEMDVVAMVNDTVATMISCYYEDHQCEVGMIVGTGCNACYMEEMQNVELVEGDEGRMCVNTEWGAFGDSGELDEFLLEYDRLVDESSANPGQQLYEKLIGGKYMGELVRLVLLRLVDENLLFHGEASEQLRTRGAFETRFVSQVESDTGDRKQIYNILSTLGLRPSTTDCDIVRRACESVSTRAAHMCSAGLAGVINRMRESRSEDVMRITVGVDGSVYKLHPSFKERFHASVRRLTPSCEITFIESEEGSGRGAALVSAVACKKACMLGQ train_WT_idx002610 train +1-butanol N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O MLDDRARMEAAKKEKVEQILAEFQLQEEDLKKVMRRMQKEMDRGLRLETHEEASVKMLPTYVRSTPEGSEVGDFLSLDLGGTNFRVMLVKVGEGEEGQWSVKTKHQMYSIPEDAMTGTAEMLFDYISECISDFLDKHQMKHKKLPLGFTFSFPVRHEDIDKGILLNWTKGFKASGAEGNNVVGLLRDAIKRRGDFEMDVVAMVNDTVATMISCYYEDHQCEVGMIVGTGCNACYMEEMQNVELVEGDEGRMCVNTEWGAFGDSGELDEFLLEYDRLVDESSANPGQQLYEKLIGGKYMGELVRLVLLRLVDENLLFHGEASEQLRTRGAFETRFVSQVESDTGDRKQIYNILSTLGLRPSTTDCDIVRRACESVSTRAAHMCSAGLAGVINRMRESRSEDVMRITVGVDGSVYKLHPSFKERFHASVRRLTPSCEITFIESEEGSGRGAALVSAVACKKACMLGQ train_WT_idx002611 train +(s)-mandelate OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MTKYALVGDVGGTNARLALCDIASGEISQAKTYSGLDYPSLEAVIRVYLEEHKVEVKDGCIAIACPITGDWVAMTNHTWAFSIAEMKKNLGFSHLEIINDFTAVSMAIPMLKKEHLIQFGGAEPVEGKPIAVYGAGTGLGVAHLVHVDKRWVSLPGEGGHVDFAPNSEEEAIILEILRAEIGHVSAERVLSGPGLVNLYRAIVKADNRLPENLKPKDITERALADSCTDCRRALSLFCVIMGRFGGNLALNLGTFGGVFIAGGIVPRFLEFFKASGFRAAFEDKGRFKEYVHDIPVYLIVHDNPGLLGSGAHLRQTLGHIL train_WT_idx002612 train +o2 Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MTSTGPETSETPGATTQRHGFGIDVGGSGIKGGIVDLDTGQLIGDRIKLLTPQPATPLAVAKTIAEVVNGFGWRGPLGVTYPGVVTHGVVRTAANVDKSWIGTNARDTIGAELGGQQVTILNDADAAGLAETRYGAGKNNPGLVVLLTFGTGIGSAVIHNGTLIPNTEFGHLEVGGKEAEERAASSVKEKNDWTYPKWAKQVIRVLIAIENAIWPDLFIAGGGISRKADKWVPLLENRTPVVPAALQNTAGIVGAAMASVADTTH train_WT_idx002613 train +2-hydroxyisocaproate O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MTSTGPETSETPGATTQRHGFGIDVGGSGIKGGIVDLDTGQLIGDRIKLLTPQPATPLAVAKTIAEVVNGFGWRGPLGVTYPGVVTHGVVRTAANVDKSWIGTNARDTIGAELGGQQVTILNDADAAGLAETRYGAGKNNPGLVVLLTFGTGIGSAVIHNGTLIPNTEFGHLEVGGKEAEERAASSVKEKNDWTYPKWAKQVIRVLIAIENAIWPDLFIAGGGISRKADKWVPLLENRTPVVPAALQNTAGIVGAAMASVADTTH train_WT_idx002615 train +2-hydroxyoctanoate OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MTSTGPETSETPGATTQRHGFGIDVGGSGIKGGIVDLDTGQLIGDRIKLLTPQPATPLAVAKTIAEVVNGFGWRGPLGVTYPGVVTHGVVRTAANVDKSWIGTNARDTIGAELGGQQVTILNDADAAGLAETRYGAGKNNPGLVVLLTFGTGIGSAVIHNGTLIPNTEFGHLEVGGKEAEERAASSVKEKNDWTYPKWAKQVIRVLIAIENAIWPDLFIAGGGISRKADKWVPLLENRTPVVPAALQNTAGIVGAAMASVADTTH train_WT_idx002616 train +2-hydroxyoctanoate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSFDDLHKATERAVIQAVDQICDDFEVTPEKLDELTAYFIEQMEKGLAPPKEGHTLASDKGLPMIPAFVTGSPNGTERGVLLAADLGGTNFRICSVNLHGDHTFSMEQMKSKIPDDLLDDENVTSDDLFGFLARRTLAFMKKYHPDELAKGKDAKPMKLGFTFSYPVDQTSLNSGTLIRWTKGFRIADTVGKDVVQLYQEQLSAQGMPMIKVVALTNDTVGTYLSHCYTSDNTDSMTSGEISEPVIGCIFGTGTNGCYMEEINKITKLPQELRDKLIKEGKTHMIINVEWGSFDNELKHLPTTKYDVVIDQKLSTNPGFHLFEKRVSGMFLGEVLRNILVDLHSQGLLLQQYRSKEQLPRHLTTPFQLSSEVLSHIEIDDSTGLRETELSLLQSLRLPTTPTERVQIQKLVRAISRRSAYLAAVPLAAILIKTNALNKRYHGEVEIGCDGSVVEYYPGFRSMLRHALALSPLGAEGERKVHLKIAKDGSGVGAALCALVA train_WT_idx002617 train +2-hydroxyhexanoate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSALPQLYIQCNPLLDVSAPVDDAFLEKYKVQKTSACLMEEIHKGIFEELEQHPNVTYVPGGSGLNTARVAQWIAQAPKSSLFNYVGCASDDKYGKILKEAAEKNGVNMHLEYTTKAPTGSCAVCISGKDRSLVANLSAANLLSADHMHSSDVVETLKGCQLYYLTGFTLTIDVNYVLQVAEAARASGGQFMMNLSAPFVLQYFTESFNKAAPYLDVIFGNEVEAKALADAMKWNPASTHNLAKKAAMELPYSGTRDRIVDFTQGSQPTVYATRSGKTGSVTVQPIAHDIIVDLNGAGDAFVGGFLAAYAMSCSIQRCCEVGNYAAGVIIQHNGCTYPEKPSISP train_WT_idx002618 train +methyl (s)-mandelate Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O MSALPQLYIQCNPLLDVSAPVDDAFLEKYKVQKTSACLMEEIHKGIFEELEQHPNVTYVPGGSGLNTARVAQWIAQAPKSSLFNYVGCASDDKYGKILKEAAEKNGVNMHLEYTTKAPTGSCAVCISGKDRSLVANLSAANLLSADHMHSSDVVETLKGCQLYYLTGFTLTIDVNYVLQVAEAARASGGQFMMNLSAPFVLQYFTESFNKAAPYLDVIFGNEVEAKALADAMKWNPASTHNLAKKAAMELPYSGTRDRIVDFTQGSQPTVYATRSGKTGSVTVQPIAHDIIVDLNGAGDAFVGGFLAAYAMSCSIQRCCEVGNYAAGVIIQHNGCTYPEKPSISP train_WT_idx002619 train +hydroquinone O=C(CO)CO MTYLFNQPSSFARELTEGFVAAHADKVRQVPGGVVRSTRSREGGVAIVVGGGSGHYPAFAGLVGQGLAHGAAMGNLFASPSAQQICSVARAAHNGGGVLLTFGNYAGDVLHFGQAKARLNAEGIPCELLAVTDDISSAPLNEWQKRRGVAGDLMVFKAVSAAAEAGYDLAAVLEVAERANQRTRSLGVAFSGCTLPGAEHPLFTVPEGMMAVGMGIHGEPGIRDVPISTADELAELLVSSLLKEVPHGITTLSGQRISVVLNGLGGVKYEELFVVYRRVSQLLVEQGLTVVEPEVGELVTSFNMAGLSLTLFWLDEELERFWRAPADAPAFRKGSMSPGEPLAERTFVAELEVIPNATAASKAAAHCVAAALNAARDIVLANVTELGRIDAIAGDGDHGIGMERGVIAAADKATEMLERQAGAGTLLQRAADAWADQAGGTSGAIWGVALNALGTVLGDEQRPDGRRVADGVRQAKESVMHFGKAKPGDKTLVDALIPFSLALTQRVETGMSLPEAWQQAAQCAQQAADDTAQLLPKIGRARPLAEKSLGTPDAGAISLAMILDAVSAVLNSDTTSTSSHQTATQAESER train_WT_idx002621 train +guaiacol Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MASYPCHQHASAFDQAARSRGHSNRRTALRPRRQQEATEVRLEQKMPTLLRVYIDGPHGMGKTTTTQLLVALGSRDDIVYVPEPMTYWQVLGASETIANIYTTQHRLDQGEISAGDAAVVMTSAQITMGMPYAVTDAVLAPHIGGEAGSSHAPPPALTLIFDRHPIAALLCYPAARYLMGSMTPQAVLAFVALIPPTLPGTNIVLGALPEDRHIDRLAKRQRPGERLDLAMLAAIRRVYGLLANTVRYLQGGGSWREDWGQLSGTAVPPQGAEPQSNAGPRPHIGDTLFTLFRAPELLAPNGDLYNVFAWALDVLAKRLRPMHVFILDYDQSPAGCRDALLQLTSGMVQTHVTTPGSIPTICDLARTFAREMGEAN train_WT_idx002622 train +syringaldazine N=c1nc(O)c2ncn(COC(CO)CO)c2[nH]1 MASYPCHQHASAFDQAARSRGHSNRRTALRPRRQQEATEVRLEQKMPTLLRVYIDGPHGMGKTTTTQLLVALGSRDDIVYVPEPMTYWQVLGASETIANIYTTQHRLDQGEISAGDAAVVMTSAQITMGMPYAVTDAVLAPHIGGEAGSSHAPPPALTLIFDRHPIAALLCYPAARYLMGSMTPQAVLAFVALIPPTLPGTNIVLGALPEDRHIDRLAKRQRPGERLDLAMLAAIRRVYGLLANTVRYLQGGGSWREDWGQLSGTAVPPQGAEPQSNAGPRPHIGDTLFTLFRAPELLAPNGDLYNVFAWALDVLAKRLRPMHVFILDYDQSPAGCRDALLQLTSGMVQTHVTTPGSIPTICDLARTFAREMGEAN train_WT_idx002623 train +dopamine Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O MASYPCHQHASAFDQAARSRGHSNRRTALRPRRQQEATEVRLEQKMPTLLRVYIDGPHGMGKTTTTQLLVALGSRDDIVYVPEPMTYWQVLGASETIANIYTTQHRLDQGEISAGDAAVVMTSAQITMGMPYAVTDAVLAPHIGGEAGSSHAPPPALTLIFDRHPIAALLCYPAARYLMGSMTPQAVLAFVALIPPTLPGTNIVLGALPEDRHIDRLAKRQRPGERLDLAMLAAIRRVYGLLANTVRYLQGGGSWREDWGQLSGTAVPPQGAEPQSNAGPRPHIGDTLFTLFRAPELLAPNGDLYNVFAWALDVLAKRLRPMHVFILDYDQSPAGCRDALLQLTSGMVQTHVTTPGSIPTICDLARTFAREMGEAN train_WT_idx002624 train +catechol Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O MAGFPGKEAGPPGGWRKCQEDESPENERHENFYAEIDDFAPSVLTPTGSDSGAGEEDDDGLYQVPTHWPPLMAPTGLSGERVPCRTQAAVTSNTGNSPGSRHTSCPFTLPRGAQPPAPAHQKPTAPTPKPRSRECGPSKTPDPFSWFRKTSCTEGGADSTSRSFMYQKGFEEGLAGLGLDDKSDCESEDESNFRRPSSHSALKQKNGGKGKPSGLFEHLAAHGREFSKLSKHAAQLKRLSGSVMNVLNLDDAQDTRQAKAQRKESMRVPIVTHLTNHVPVIKPACSLFLEGAPGVGKTTMLNHLKAVFGDLTIVVPEPMRYWTHVYENAIKAMHKNVTRARHGREDTSAEVLACQMKFTTPFRVLASRKRSLLVTESGARSVAPLDCWILHDRHLLSASVVFPLMLLRSQLLSYSDFIQVLATFTADPGDTIVWMKLNVEENMRRLKKRGRKHESGLDAGYLKSVNDAYHAVYCAWLLTQYFAPEDIVKVCAGLTTITTVCHQSHTPIIRSGVAEKLYKNSIFSVLKEVIQPFRADAVLLEVCLAFTRTLAYLQFVLVDLSEFQDDLPGCWTEIYMQALKNPAIRSQFFDWAGLSKVISDFERGNRD train_WT_idx002625 train +2,6-dimethoxyphenol Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MYETYHSGWIECITGSMFSGKSEELIRRLRRGIYAKQKVVVFKPAIDDRYHKEKVVSHNGNAIEAINISKASEIMTHDLTNVDVIGIDEVQFFDDEIVSIVEKLSADGHRVIVAGLDMDFRGEPFEPMPKLMAVSEQVTKLQAVCAVCGSSSSRTQRLINGKPAKIDDPIILVGANESYEPRCRAHHIVAPSDNNKEEL train_WT_idx002626 train +1,2,3-trihydroxybenzene Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MASYPGHQHASAFDQAARSRGHSNRRTALRPRRQQEATEVRPEQKMPTLLRVYIDGPHGMGKTTTTQLLVALGSRDDIVYVPEPMTYWRVLGASETIANIYTTQHRLDQGEISAGDAAVVMTSAQITIGMPYAVTDAVLAPHIGGEAGSSHAPPPALTLIFDRHPIAALLCYPAARYLMGSMTPQAVLAFVALIPPTLPGTNIVLGALPEDRHIDRLAKRQRPGERLDLAMLAAIRRVYGLLANTVRYLQGGGSWREDWGQLSGTAVPPQGAEPQSNAGPRPHIGDTLFTLFRAPELLAPNGDLYNVFAWALDVLAKRLRPMHVFILDYDQSPAGCRDALLQLTSGMIQTHVTTPGSIPTICDLARTFAREMGEAN train_WT_idx002628 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MASYPCHQHASAFDQAARSRGHSNRRTALRPRRQQEATEVRLEQKMPTLLRVYIDGPHGMGKTTTTQLLVALGSRDDIVYVPEPMTYWQVLGASETIANIYTTQHRLDQGEISAGDAAVVMTSAQITMGMPYAVTDAVLAPHVGGEAGSSHAPPPALTLIFDRHPIAALLCYPAARYLMGSMTPQAVLAFVALIPPTLPGTNIVLGALPEDRHIDRLAKRQRPGERLDLAMLAAIRRVYGLLANTVRYLQGGGSWWEDWGQLSGTAVPPQGAEPQSNAGPRPHIGDTLFTLFRAPELLAPNGDLYNVFAWALDVLAKRLRPMHVFILDYDQSPAGCRDALLQLTSGMVQTHVTTPGSIPTICDLARTFAREMGEAN train_WT_idx002629 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) N=c1nc(O)c2ncn(COC(CO)CO)c2[nH]1 MASYPGHQHASAFDQAARSRGHSNRRTALRPRRQQEATEVRPEQKMPTLLRVYIDGPHGMGKTTTTQLLVALGSRDDIVYVPEPMTYWRVLGASETIANIYTTQHRLDQGEISAGDAAVVMTSAQITIGMPYAVTDAVLAPHIGGEAGSSHAPPPALTLIFDRHPIAALLCYPAARYLMGSMTPQAVLAFVALIPPTLPGTNIVLGALPEDRHIDRLAKRQRPGERLDLAMLAAIRRVYGLLANTVRYLQGGGSWREDWGQLSGTAVPPQGAEPQSNAGPRPHIGDTLFTLFRAPELLAPNGDLYNVFAWALDVLAKRLRPMHVFILDYDQSPAGCRDALLQLTSGMIQTHVTTPGSIPTICDLARTFAREMGEAN train_WT_idx002630 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O MIVTQIAGKIQVIFGPMFSGKTTELIRRIKRFNFANKKCLLIKYSKDTRYNDNIDKSFLVTHDKQNYQAFPCSILEDVKEQAQNYDVIGIDEGQFFPDVVQFSEDLANQGKTVIIAALDGTFQRKPFQSVIDLVSKAEYITKLTAVCMVCYNEAAFSKRIVESDDIELIGGIDKYISVCRGCYNSDQNEGNSTKPSKTARHSHSQSAPSVAPLAVNINPDDHLNNDY train_WT_idx002632 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) [Mg+2] MNGGHIQLIIGPMFSGKSTELIRRVRRYQIAQYKCVTIKYSNDNRYGTGLWTHDKNNFEALEATKLCDVLESITDFSVIGIDEGQFFPDIVEFCERMANEGKIVIVAALDGTFQRKPFNNILNLIPLSEMVVKLTAVCMKCFKEASFSKRLGEETEIEIIGGNDMYQSVCRKCYIDS train_WT_idx002633 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSAMREKGDIIIGIDAGTSVLKAVAFDFSGRQIESAAVRNTYVTGDHGAVTQSLAQTWQDCARALRDLGAKLPGLAQRTAAIAVTGQGDGTWLVGKDNRPVGDAWIWLDARAASTVTRLAAGPMNRARFEATGTGLNTCQQGAQMAHMDTIAPELLDNAEAALHCKDWLYLNLTGVRATDPSEASFTFGNFRTRQYDDVVIEALGLQKRRNLLPEIIDGSQSQHPLSAEAAAATGLLAGTPVSLGYVDMAMTALGAGVCGGTAGAGCSTIGSTGVHMRAKPVADIHLNKEGTGYVIALPIPGIVTQVQTNMGATINIDWILQVAADLMSTPEKPVSLGDLIPRLDDWFNASRPGAILYHPYISEAGERGPFVNANARAGFIGLSSRDRFPELVRSVVEGLGMATRDCYAAMGEMPAELRITGGAARSKALRGTLSAAVNAPVRVSAREEAGAAGAAMMAAVAIGAYPAMDDCIAEWVEPLLGASEAPDAARAHQYEELFVAYREARLALAPVWDKLASGK train_WT_idx002634 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) N[C@@H](CO)C(=O)O MNHIHEHLKLVPVDKIDLHETFEPLRLEKTKSSIEADDFIRHPILVTAMQHGRYMVIDGVHRYTSLKALGCKKVPVQEIHETQYSISTWQHKVPFGVWWETLQQEHRLPWTTETRQEAPFITMCHGDTEQYLYTKDLGEAHFQVWEKVVASYSGCCSVERIAQGTYPCLSQQDVLMKYQPLSYKEIEAVVHKGETVPAGVTRFNISGRCLNLQVPLALLKQDDDVEQLRNWKQFLADKFANMRCYTEKVYLVEQ train_WT_idx002635 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MVIMEGFKIAMKVIDEIDKKIKPLIGWEKADEVVKIGADGTPTKRIDVIAENMAINILEKFSGGILISEEIGLKVVGDELEYIFILDPIDGTYNALKSIPIYSTSIAVAKIKGEDKKLIRENINNIDWIKSFIANKYTINDLYVGIVKNLATGDLYYAIKGEGSFLEKDGEKIKIETKNIKDLKEASVGLFVYGLSNDLLEFLKERKVRRVRLFGSMALEMCYVVSGALDAYINVNENSRLCDIAGAYVICREGNAIVTNKNGKPLNMKLHLMERTSLIVSNKYLHKKLIALFGNRWIIKPVKFGIVVREDKEEAINLAIEICKYLKDKNIPFCVEDFLRERVGGDKFDISAISHIIAIGGDGTILRASRLVNGETIPIIAVNMGKVGFLAEFCKDEVFEIIDKVIYGEYEIEKRSKLSCKIIKDNRVIKTPSALNEMVVITKNPAKILEFDVYVNDTLVENVRADGIIVSTPTGSTAYSLSAGGPIVEPNVDCFIISPICPFKLSSRPLVISASNRIKLKLKLEKPALLVIDGSVEYEINKDDELIFEKSDSYAYFVKGQSFYNKLSRCLGIK train_WT_idx002637 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MAVFRSGLLVLTTPLASLAPRLASILTSAARLVNHTLYVHLQPGMSLEGPAQPQSSPVQATFEVLDFITHLYAGADVHRHLDVRILLTNIRTKSTFLPPLPTSVQNLAHPPEVVLTDFQTLDGSQYNPVKQQLVRYATSCYSCCPRLASVLLYSDYGIGEVPVEPLDVPLPSTIRPASPVAGSPKQPVRGYYRGAVGGTFDRLHNAHKVLLSVACILAQEQLVVGVADKDLLKSKLLPELLQPYTERVEHLSEFLVDIKPSLTFDVIPLLDPYGPAGSDPSLEFLVVSEETYRGGMAINRFRLENDLEELALYQIQLLKDLRHTENEEDKVSSSSFRQRMLGNLLRPPYERPELPTCLYVIGLTGISGSGKSSIAQRLKGLGAFVIDSDHLGHRAYAPGGPAYQPVVEAFGTDILHKDGIINRKVLGSRVFGNKKQLKILTDIMWPIIAKLAREEMDRAVAEGKRVCVIDAAVLLEAGWQNLVHEVWTAVIPETEAVRRIVERDGLSEAAAQSRLQSQMSGQQLVEQSHVVLSTLWEPHITQRQVEKAWALLQKRIPKTHQALD train_WT_idx002639 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSMSNSLKKLSSCVLIDLDGTLINTDGVVGDILRKYLCKYGKQWDGRESLKIVGKTPVEAATTIVEDYELPCKVDEFNSEFYPLFSAQMDKIKSLPGANRLIRHLKCHGVPVALASNSSRANIESKISYHEGWKECFSVIVGSDEVSKGKPSPDIFLEAAKRLKKDPADCLVIEDSVPGVMAGKAAGTKVIAVPSLPKQTHLYTSADEVINSLLDIRLEKWGLPPFQDWIENTLPIDPWHIGGPVIKGFGRGSKVLGIPTANLSTKDYADELVEHPSGVYFGWAGLAKRGVFKMVMSIGWNPYFNNKEKTIEPWLLHDFTEDFYGEELRLIIVGYIRPEANFSSLESLIAKIHEDREVAEKALDLPSYAKFKGDPYLTK train_WT_idx002640 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) [Mg+2] MSMSNSLKKLSSCVLIDLDGTLINTDGVVGDILRKYLCKYGKQWDGRESLKIVGKTPVEAATTIVEDYELPCKVDEFNSEFYPLFSAQMDKIKSLPGANRLIRHLKCHGVPVALASNSSRANIESKISYHEGWKECFSVIVGSDEVSKGKPSPDIFLEAAKRLKKDPADCLVIEDSVPGVMAGKAAGTKVIAVPSLPKQTHLYTSADEVINSLLDIRLEKWGLPPFQDWIENTLPIDPWHIGGPVIKGFGRGSKVLGIPTANLSTKDYADELVEHPSGVYFGWAGLAKRGVFKMVMSIGWNPYFNNKEKTIEPWLLHDFTEDFYGEELRLIIVGYIRPEANFSSLESLIAKIHEDREVAEKALDLPSYAKFKGDPYLTK train_WT_idx002641 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=CC(O)CO MSQFFFNQRTHLVSDVIDGAIIASPWNNLARLESDPAIRIVVRRDLNKNNVAVISGGGSGHEPAHVGFIGKGMLTAAVCGDVFASPSVDAVLTAIQAVTGEAGCLLIVKNYTGDRLNFGLAAEKARRLGYNVEMLIVGDDISLPDNKHPRGIAGTILVHKIAGYFAERGYNLATVLREAQYAASNTFSLGVALSSCHLPQETDAAPRHHPGHAELGMGIHGEPGASVIDTQNSAQVVNLMVDKLLAALPETGRLAVMINNLGGVSVAEMAIITRELASSPLHSRIDWLIGPASLVTALDMKGFSLTAIVLEESIEKALLTEVETSNWPTPVPPREITCVVSSHASARVEFQPSANALVAGIVELVTATLSDLETHLNALDAKVGDGDTGSTFAAAAREIASLLHRQQLPLNNLATLFALIGERLTVVMGGSSGVLMSIFFTAAGQKLEQGANVVEALNTGLAQMKFYGGADEGDRTMIDALQPALTSLLAQPKNLQAAFDAAQAGAERTCLSSKANAGRASYLSSESLLGNMDPGAQRLAMVFKALAESELG train_WT_idx002642 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSQFFFNQRTHLVSDVIDGAIIASPWNNLARLESDPAIRIVVRRDLNKNNVAVISGGGSGHEPAHVGFIGKGMLTAAVCGDVFASPSVDAVLTAIQAVTGEAGCLLIVKNYTGDRLNFGLAAEKARRLGYNVEMLIVGDDISLPDNKHPRGIAGTILVHKIAGYFAERGYNLATVLREAQYAASNTFSLGVALSSCHLPQETDAAPRHHPGHAELGMGIHGEPGASVIDTQNSAQVVNLMVDKLLAALPETGRLAVMINNLGGVSVAEMAIITRELASSPLHSRIDWLIGPASLVTALDMKGFSLTAIVLEESIEKALLTEVETSNWPTPVPPREITCVVSSHASARVEFQPSANALVAGIVELVTATLSDLETHLNALDAKVGDGDTGSTFAAAAREIASLLHRQQLPLNNLATLFALIGERLTVVMGGSSGVLMSIFFTAAGQKLEQGANVVEALNTGLAQMKFYGGADEGDRTMIDALQPALTSLLAQPKNLQAAFDAAQAGAERTCLSSKANAGRASYLSSESLLGNMDPGAQRLAMVFKALAESELG train_WT_idx002643 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MEEKQILCVGLVVLDVISLVDKYPKEDSEIRCLSQRWQRGGNASNSCTVLSLLGAPCAFMGSMAPGHVADFLVADFRRRGVDVSQVAWQSKGDTPSSCCIINNSNGNRTIVLHDTSLPDVSATDFEKVDLTQFKWIHIEGRNASEQVKMLQRIDAHNTRQPPEQKIRVSVEVEKPREELFQLFGYGDVVFVSKDVAKHLGFQSAEEALRGLYGRVRKGAVLVCAWAEEGADALGPDGKLLHSDAFPPPRVVDTLGAGDTFNASVIFSLSQGRSVQEALRFGCQVAGKKCGLQGFDGIV train_WT_idx002644 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) OC1OC[C@@H](O)[C@@H](O)[C@H]1O MEEKQILCVGLVVLDVISLVDKYPKEDSEIRCLSQRWQRGGNASNSCTVLSLLGAPCAFMGSMAPGHVADFLVADFRRRGVDVSQVAWQSKGDTPSSCCIINNSNGNRTIVLHDTSLPDVSATDFEKVDLTQFKWIHIEGRNASEQVKMLQRIDAHNTRQPPEQKIRVSVEVEKPREELFQLFGYGDVVFVSKDVAKHLGFQSAEEALRGLYGRVRKGAVLVCAWAEEGADALGPDGKLLHSDAFPPPRVVDTLGAGDTFNASVIFSLSQGRSVQEALRFGCQVAGKKCGLQGFDGIV train_WT_idx002645 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) OCC1(O)OC[C@H](O)[C@@H](O)[C@@H]1O MEEKQILCVGLVVLDVISLVDKYPKEDSEIRCLSQRWQRGGNASNSCTVLSLLGAPCAFMGSMAPGHVADFLVADFRRRGVDVSQVAWQSKGDTPSSCCIINNSNGNRTIVLHDTSLPDVSATDFEKVDLTQFKWIHIEGRNASEQVKMLQRIDAHNTRQPPEQKIRVSVEVEKPREELFQLFGYGDVVFVSKDVAKHLGFQSAEEALRGLYGRVRKGAVLVCAWAEEGADALGPDGKLLHSDAFPPPRVVDTLGAGDTFNASVIFSLSQGRSVQEALRFGCQVAGKKCGLQGFDGIV train_WT_idx002646 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MKTKFCTGGEAEPSPLGLLLSCGSGSAAPAPGVGQQRDAASDLESKQLGGQQPPLALPPPPPLPLPLPLPQPPPPQPPADEQPEPRTRRRAYLWCKEFLPGAWRGLREDEFHISVIRGGLSNMLFQCSLPDTTATLGDEPRKVLLRLYGAILQMRSCNKEGSEQAQKENEFQGAEAMVLESVMFAILAERSLGPKLYGIFPQGRLEQFIPSRRLDTEELSLPDISAEIAEKMATFHGMKMPFNKEPKWLFGTMEKYLKEVLRIKFTEESRIKKLHKLLSYNLPLELENLRSLLESTPSPVVFCHNDCQEGNILLLEGRENSEKQKLMLIDFEYSSYNYRGFDIGNHFCEWMYDYSYEKYPFFRANIRKYPTKKQQLHFISSYLPAFQNDFENLSTEEKSIIKEEMLLEVNRFALASHFLWGLWSIVQAKISSIEFGYMDYAQARFDAYFHQKRKLGV train_WT_idx002647 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MKVGIDAGGTLIKIVQEQDNQRTFKTELTKNIDQVVEWLNQQQIEKLCLTGGNAGVIAENINIPAQIFVEFDAASQGLGILLKEQGHDLADYIFANVGTGTSLHYFDGQSQRRVGGIGTGGGMIQGLGYLLSQITDYKQLTDMAQHGDRNTIDLKVRHIYKDTEPPIPGDLTAANFGHVLHHLDADFTPSNKLAAVIGVVGEVVTTMAITVAREFKTENIVYIGSSFHNNALLRKVVEDYTVLRGCKPYYVENGAFSGAIGALYLEK train_WT_idx002648 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) CC(C)(CO)[C@@H](O)C(O)=NCCC(=O)[O-] MYLLVDVGNTHSVFSITEDGKTFRRWRLSTGVFQTEDELFSHLHPLLGDAMREIKGIGVASVVPTQNTVIERFSQKYFHISPIWVKAKNGCVKWNVKNPSEVGADRVANVVAFVKEYGKNGIIIDMGTATTVDLVVNGSYEGGAILPGFFMMVHSLFRGTAKLPLVEVKPADFVVGKDTEENIRLGVVNGSVYALEGIIGRIKEVYGDLPVVLTGGQSKIVKDMIKHEIFDEDLTIKGVYHFCFGD train_WT_idx002649 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MLLVIDVGNTNTVLGVYHDGKLEYHWRIETSRHKTEDEFGMILRSLFDHSGLMFEQIDGIIISSVVPPIMFALERMCTKYFHIEPQIVGPGMKTGLNIKYDNPKEVGADRIVNAVAAIHLYGNPLIVVDFGTATTYCYIDENKQYMGGAIAPGITISTEALYSRAAKLPRIEITRPDNIIGKNTVSAMQSGILFGYVGQVEGIVKRMKWQAKQEPKVIATGGLAPLIANESDCIDIVDPFLTLKGLELIYERNRVGSV train_WT_idx002650 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) CCCCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)CO MKVGIDAGGTLIKIVQEQDNQRTFKTELTKNIDQVVEWLNQQQIEKLCLTGGNAGVIAENINIPAQIFVEFDAASQGLGILLKEQGHDLADYIFANVGTGTSLHYFDGQSQRRVGGIGTGGGMIQGLGYLLSQITDYKQLTDMAQHGDRNTIDLKVRHIYKDTEPPIPGDLTAANFGHVLHHLDADFTPSNKLAAVIGVVGEVVTTMAITVAREFKTENIVYIGSSFHNNALLRKVVEDYTVLRGCKPYYVENGAFSGAIGALYLEK train_WT_idx002652 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) CC(C)(CO)[C@@H](O)C(O)=NCCC(=O)[O-] MSRLSEPSPYVEFDRRQWRALRMSTPLALTEEELVGLRGLGEQIDLLEVEEVYLPLARLIHLQVAARQRLFAATAEFLGEPQQNPDRPVPFIIGVAGSVAVGKSTTARVLQALLARWDHHPRVDLVTTDGFLYPNAELQRRNLMHRKGFPESYNRRALMRFVTSVKSGSDYACAPVYSHLHYDIIPGAEQVVRHPDILILEGLNVLQTGPTLMVSDLFDFSLYVDARIEDIEQWYVSRFLAMRTTAFADPESHFHHYAAFSDSQAVVAAREIWRTINRPNLVENILPTRPRATLVLRKDADHSINRLRLRKL train_WT_idx002653 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) CC(C)(CO)[C@@H](O)C(O)=NCCC(=O)[O-] MSIKEQTLMTPYLQFDRNQWAALRDSVPMTLSEDEIARLKGINEDLSLEEVAEIYLPLSRLLNFYISSNLRRQAVLEQFLGTNGQRIPYIISIAGSVAVGKSTTARVLQALLSRWPEHRRVELITTDGFLHPNQVLKERGLMKKKGFPESYDMHRLVKFVSDLKSGVPNVTAPVYSHLIYDVIPDGDKTVVQPDILILEGLNVLQSGMDYPHDPHHVFVSDFVDFSIYVDAPEDLLQTWYINRFLKFREGAFTDPDSYFHNYAKLTKEEAIKTAMTLWKEINWLNLKQNILPTRERASLILTKSANHAVEEVRLRK train_WT_idx002654 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSIKEQTLMTPYLQFDRNQWAALRDSVPMTLSEDEIARLKGINEDLSLEEVAEIYLPLSRLLNFYISSNLRRQAVLEQFLGTNGQRIPYIISIAGSVAVGKSTTARVLQALLSRWPEHRRVELITTDGFLHPNQVLKERGLMKKKGFPESYDMHRLVKFVSDLKSGVPNVTAPVYSHLIYDVIPDGDKTVVQPDILILEGLNVLQSGMDYPHDPHHVFVSDFVDFSIYVDAPEDLLQTWYINRFLKFREGAFTDPDSYFHNYAKLTKEEAIKTAMTLWKEINWLNLKQNILPTRERASLILTKSANHAVEEVRLRK train_WT_idx002655 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Cc1ncc(CO)c(C=O)c1O MSMHKALTIAGSDSSGGAGIQADLKTFQEKNVYGMTALTVIVAMDPNNSWNHQVFPIDTDTIRAQLATITDGIGVDAMKTGMLPTVDIIELAAKTIKEKQLKNVVIDPVMVCKGANEVLYPEHAQALREQLAPLATVITPNLFEASQLSGMDELKTVDDMIEAAKKIHALGAQYVVITGGGKLKHEKAVDVLYDGETAEVLESEMIDTPYTHGAGCTFSAAVTAELAKGAEVKEAIYAAKEFITAAIKESFPLNQYVGPTKHSALRLNQQS train_WT_idx002656 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) N[C@@H](CCO)C(=O)O MKVRVKAPCTSANLGVGFDVFGLCLKEPYDVIEVEAIDDKEIIIEVDDKNIPTDPDKNVAGIVAKKMIDDFNIGKGVKITIKKGVKAGSGLGSSAASSAGTAYAINELFKLNLDKLKLVDYASYGELASSGAKHADNVAPAIFGGFTMVTNYEPLEVLHIPIDFKLDILIAIPNISINTKEAREILPKAVGLKDLVNNVGKACGMVYALYNKDKSLFGRYMMSDKVIEPVRGKLIPNYFKIKEEVKDKVYGITISGSGPSIIAFPKEEFIDEVENILRDYYENTIRTEVGKGVEVV train_WT_idx002657 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) N[C@@H](CCO)C(=O)O MVKVYAPASSANMSVGFDVLGAAVTPVDGALLGDVVTVEAAETFSLNNLGRFADKLPSEPRENIVYQCWERFCQELGKQIPVAMTLEKNMPIGSGLGSSACSVVAALMAMNEHCGKPLNDTRLLALMGELEGRISGSIHYDNVAPCFLGGMQLMIEENDIISQQVPGFDEWLWVLAYPGIKVSTAEARAILPAQYRRQDCIAHGRHLAGFIHACYSRQPELAAKLMKDVIAEPYRERLLPGFRQARQAVAEIGAVASGISGSGPTLFALCDKPETAQRVADWLGKNYLQNQEGFVHICRLDTAGARVLEN train_WT_idx002658 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) N[C@H](CCO)C(=O)O MVKVYAPASSANMSVGFDVLGAAVTPVDGALLGDVVTVEAAETFSLNNLGRFADKLPSEPRENIVYQCWERFCQELGKQIPVAMTLEKNMPIGSGLGSSACSVVAALMAMNEHCGKPLNDTRLLALMGELEGRISGSIHYDNVAPCFLGGMQLMIEENDIISQQVPGFDEWLWVLAYPGIKVSTAEARAILPAQYRRQDCIAHGRHLAGFIHACYSRQPELAAKLMKDVIAEPYRERLLPGFRQARQAVAEIGAVASGISGSGPTLFALCDKPETAQRVADWLGKNYLQNQEGFVHICRLDTAGARVLEN train_WT_idx002659 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) CCOC(=O)[C@@H](N)CCO MVKVYAPASSANMSVGFDVLGAAVTPVDGALLGDVVTVEAAETFSLNNLGRFADKLPSEPRENIVYQCWERFCQELGKQIPVAMTLEKNMPIGSGLGSSACSVVAALMAMNEHCGKPLNDTRLLALMGELEGRISGSIHYDNVAPCFLGGMQLMIEENDIISQQVPGFDEWLWVLAYPGIKVSTAEARAILPAQYRRQDCIAHGRHLAGFIHACYSRQPELAAKLMKDVIAEPYRERLLPGFRQARQAVAEIGAVASGISGSGPTLFALCDKPETAQRVADWLGKNYLQNQEGFVHICRLDTAGARVLEN train_WT_idx002661 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) CC(C)OC(=O)[C@@H](N)CCO MVKVYAPASSANMSVGFDVLGAAVTPVDGALLGDVVTVEAAETFSLNNLGRFADKLPSEPRENIVYQCWERFCQELGKQIPVAMTLEKNMPIGSGLGSSACSVVAALMAMNEHCGKPLNDTRLLALMGELEGRISGSIHYDNVAPCFLGGMQLMIEENDIISQQVPGFDEWLWVLAYPGIKVSTAEARAILPAQYRRQDCIAHGRHLAGFIHACYSRQPELAAKLMKDVIAEPYRERLLPGFRQARQAVAEIGAVASGISGSGPTLFALCDKPETAQRVADWLGKNYLQNQEGFVHICRLDTAGARVLEN train_WT_idx002662 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MVKVYAPASSANMSVGFDVLGAAVTPVDGALLGDVVTVEAAETFSLNNLGRFADKLPSEPRENIVYQCWERFCQELGKQIPVAMTLEKNMPIGSGLGSSACSVVAALMAMNEHCGKPLNDTRLLALMGELEGRISGSIHYDNVAPCFLGGMQLMIEENDIISQQVPGFDEWLWVLAYPGIKVSTAEARAILPAQYRRQDCIAHGRHLAGFIHACYSRQPELAAKLMKDVIAEPYRERLLPGFRQARQAVAEIGAVASGISGSGPTLFALCDKPETAQRVADWLGKNYLQNQEGFVHICRLDTAGARVLEN train_WT_idx002664 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSIQENISSLQLRSWVSKSQRDLAKSILIGAPGGPAGYLRRASVAQLTQELGTAFFQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSIIATIGPASRSVERLKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESFAGSPLSYRPVAIALDTKGPEIRTGILQGGPESEVELVKGSQVLVTVDPAFRTRGNANTVWVDYPNIVRVVPVGGRIYIDDGLISLVVQKIGPEGLVTQVENGGVLGSRKGVNLPGAQVDLPGLSEQDVRDLRFGVEHGVDIVFASFVRKASDVAAVRAALGPEGHGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGIEIPAEKVFLAQKMMIGRCNLAGKPVVCATQMLESMITKPRPTRAETSDVANAVLDGADCIMLSGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELRRAAPLSRDPTEVTAIGAVEAAFKCCAAAIIVLTTTGRSAQLLSRYRPRAAVIAVTRSAQAARQVHLCRGVFPLLYREPPEAIWADDVDRRVQFGIESGKLRGFLRVGDLVIVVTGWRPGSGYTNIMRVLSIS train_WT_idx002665 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSIQENISSLQLRSWVSKSQRDLAKSILIGAPGGPAGYLRRASVAQLTQELGTAFFQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSIIATIGPASRSVERLKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESFAGSPLSYRPVAIALDTKGPEIRTGILQGGPESEVELVKGSQVLVTVDPAFRTRGNANTVWVDYPNIVRVVPVGGRIYIDDGLISLVVQKIGPEGLVTQVENGGVLGSRKGVNLPGAQVDLPGLSEQDVRDLRFGVEHGVDIVFASFVRKASDVAAVRAALGPEGHGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGIEIPAEKVFLAQKMMIGRCNLAGKPVVCATQMLESMITKPRPTRAETSDVANAVLDGADCIMLSGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELRRAAPLSRDPTEVTAIGAVEAAFKCCAAAIIVLTTTGRSAQLLSRYRPRAAVIAVTRSAQAARQVHLCRGVFPLLYREPPEAIWADDVDRRVQFGIESGKLRGFLRVGDLVIVVTGWRPGSGYTNIMRVLSIS train_WT_idx002666 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=P(O)(O)OC[C@H]1O[C@@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O MSIQENISSLQLRSWVSKSQRDLAKSILIGAPGGPAGYLRRASVAQLTQELGTAFFQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSIIATIGPASRSVERLKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESFAGSPLSYRPVAIALDTKGPEIRTGILQGGPESEVELVKGSQVLVTVDPAFRTRGNANTVWVDYPNIVRVVPVGGRIYIDDGLISLVVQKIGPEGLVTQVENGGVLGSRKGVNLPGAQVDLPGLSEQDVRDLRFGVEHGVDIVFASFVRKASDVAAVRAALGPEGHGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGIEIPAEKVFLAQKMMIGRCNLAGKPVVCATQMLESMITKPRPTRAETSDVANAVLDGADCIMLSGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELRRAAPLSRDPTEVTAIGAVEAAFKCCAAAIIVLTTTGRSAQLLSRYRPRAAVIAVTRSAQAARQVHLCRGVFPLLYREPPEAIWADDVDRRVQFGIESGKLRGFLRVGDLVIVVTGWRPGSGYTNIMRVLSIS train_WT_idx002667 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) C=C(OP(=O)(O)O)C(=O)O MSRLERLTSLNVVAGSDLRRTSIIGTIGPKTNNPETLVALRKAGLNIVRMNFSHGSYEYHKSVIDNARKSEELYPGRPLAIALDTKGPEIRTGTTTNDVDYPIPPNHEMIFTTDDKYAKACDDKIMYVDYKNITKVISAGRIIYVDDGVLSFQVLEVVDDKTLKVKALNAGKICSHKGVNLPGTDVDLPALSEKDKEDLRFGVKNGVHMVFASFIRTANDVLTIREVLGEQGKDVKIIVKIENQQGVNNFDEILKVTDGVMVARGDLGIEIPAPEVLAVQKKLIAKSNLAGKPVICATQMLESMTYNPRPTRAEVSDVGNAILDGADCVMLSGETAKGNYPINAVTTMAETAVIAEQAIAYLPNYDDMRNCTPKPTSTTETVAASAVAAVFEQKAKAIIVLSTSGTTPRLVSKYRPNCPIILVTRCPRAARFSHLYRGVFPFVFEKEPVSDWTDDVEARINFGIEKAKEFGILKKGDTYVSIQGFKAGAGHSNTLQVSTV train_WT_idx002668 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=P(O)(O)OC[C@H]1O[C@@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O MKKTKIVCTIGPKTESEEMLAKMLDAGMNVMRLNFSHGDYAEHGQRIQNLRNVMSKTGKTAAILLDTKGPEIRTMKLEGGNDVSLKAGQTFTFTTDKSVIGNSEMVAVTYEGFTTDLSVGNTVLVDDGLIGMEVTAIEGNKVICKVLNNGDLGENKGVNLPGVSIALPALAEKDKQDLIFGCEQGVDFVAASFIRKRSDVIEIREHLKAHGGENIHIISKIENQEGLNNFDEILEASDGIMVARGDLGVEIPVEEVIFAQKMMIEKCIRARKVVITATQMLDSMIKNPRPTRAEAGDVANAILDGTDAVMLSGESAKGKYPLEAVSIMATICERTDRVMNSRLEFNNDNRKLRITEAVCRGAVETAEKLDAPLIVVATQGGKSARAVRKYFPDATILALTTNEKTAHQLVLSKGVVPQLVKEITSTDDFYRLGKELALQSGLAHKGDVVVMVSGALVPSGTTNTASVHVL train_WT_idx002670 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=P(O)(O)OC[C@H]1O[C@@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O MSRLERLTSLNVVAGSDLRRTSIIGTIGPKTNNPETLVALRKAGLNIVRMNFSHGSYEYHKSVIDNARKSEELYPGRPLAIALDTKGPEIRTGTTTNDVDYPIPPNHEMIFTTDDKYAKACDDKIMYVDYKNITKVISAGRIIYVDDGVLSFQVLEVVDDKTLKVKALNAGKICSHKGVNLPGTDVDLPALSEKDKEDLRFGVKNGVHMVFASFIRTANDVLTIREVLGEQGKDVKIIVKIENQQGVNNFDEILKVTDGVMVARGDLGIEIPAPEVLAVQKKLIAKSNLAGKPVICATQMLESMTYNPRPTRAEVSDVGNAILDGADCVMLSGETAKGNYPINAVTTMAETAVIAEQAIAYLPNYDDMRNCTPKPTSTTETVAASAVAAVFEQKAKAIIVLSTSGTTPRLVSKYRPNCPIILVTRCPRAARFSHLYRGVFPFVFEKEPVSDWTDDVEARINFGIEKAKEFGILKKGDTYVSIQGFKAGAGHSNTLQVSTV train_WT_idx002671 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSRLERLTSLNVVAGSDLRRTSIIGTIGPKTNNPETLVALRKAGLNIVRMNFSHGSYEYHKSVIDNARKSEELYPGRPLAIALDTKGPEIRTGTTTNDVDYPIPPNHEMIFTTDDKYAKACDDKIMYVDYKNITKVISAGRIIYVDDGVLSFQVLEVVDDKTLKVKALNAGKICSHKGVNLPGTDVDLPALSEKDKEDLRFGVKNGVHMVFASFIRTANDVLTIREVLGEQGKDVKIIVKIENQQGVNNFDEILKVTDGVMVARGDLGIEIPAPEVLAVQKKLIAKSNLAGKPVICATQMLESMTYNPRPTRAEVSDVGNAILDGADCVMLSGETAKGNYPINAVTTMAETAVIAEQAIAYLPNYDDMRNCTPKPTSTTETVAASAVAAVFEQKAKAIIVLSTSGTTPRLVSKYRPNCPIILVTRCPRAARFSHLYRGVFPFVFEKEPVSDWTDDVEARINFGIEKAKEFGILKKGDTYVSIQGFKAGAGHSNTLQVSTV train_WT_idx002672 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) [Mg+2] MDPNSTVSGDGQATAAIEHRSFARIGFLGNPSDVYFGRTISLTIGNFWASVKLEPSEHLVIKPHPFHDLVQFTSLDHLLNRLQNEGYYGGVRLLMAICKVFRNYCKENDIQLHQANFSLSYDTNIPRQTGLSGSSAIVSAALNCLLDFYNVRHLIKVQVRPNIVLSAEKELGIVAGLQDRVAQVYGGLVHMDFSKEHMDKLGHGIYTPMDISLLPPLHLIYAENPSDSGKVHSMVRQRWLDGDEFIISSMKEVGSLAEEGRTALLNKDHSKLVELMNLNFDIRRRMFGDECLGAMNIEMVEVARRVGAASKFTGSGGAVVVFCPEGPSQVKLLEEECRKAGFTLQPVKIAPSCLNDSDIQTL train_WT_idx002673 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Cc1ncc(CO)c(=N)[nH]1 MSMHKALTIAGSDSSGGAGIQADLKTFQEKNVYGMTALTVIVAMDPNNSWNHQVFPIDTDTIRAQLATITDGIGVDAMKTGMLPTVDIIELAAKTIKEKQLKNVVIDPVMVCKGANEVLYPEHAQALREQLAPLATVITPNLFEASQLSGMDELKTVDDMIEAAKKIHALGAQYVVITGGGKLKHEKAVDVLYDGETAEVLESEMIDTPYTHGAGCTFSAAVTAELAKGAEVKEAIYAAKEFITAAIKESFPLNQYVGPTKHSALRLNQQS train_WT_idx002674 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MQKQHNVVAGVDMGATHIRFCLRTAEGETLHCEKKRTAEVIAPGLVSGIGEMIDEQLRRFNARCHGLVMGFPALVSKDKRTIISTPNLPLTAADLYDLADKLENTLNCPVEFSRDVNLQLSWDVVENRLTQQLVLAAYLGTGMGFAVWMNGAPWTGAHGVAGELGHIPLGDMTQHCACGNPGCLETNCSGMALRRWYEQQPRNYPLRDLFVHAENAPFVQSLLENAARAIATSINLFDPDAVILGGGVMDMPAFPRETLVAMTQKYLRRPLPHQVVRFIAASSSDFNGAQGAAILAHQRFLPQFCAKAP train_WT_idx002675 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=CC[C@@H](O)[C@H](O)[C@H](O)CO MQKQHNVVAGVDMGATHIRFCLRTAEGETLHCEKKRTAEVIAPGLVSGIGEMIDEQLRRFNARCHGLVMGFPALVSKDKRTIISTPNLPLTAADLYDLADKLENTLNCPVEFSRDVNLQLSWDVVENRLTQQLVLAAYLGTGMGFAVWMNGAPWTGAHGVAGELGHIPLGDMTQHCACGNPGCLETNCSGMALRRWYEQQPRNYPLRDLFVHAENAPFVQSLLENAARAIATSINLFDPDAVILGGGVMDMPAFPRETLVAMTQKYLRRPLPHQVVRFIAASSSDFNGAQGAAILAHQRFLPQFCAKAP train_WT_idx002676 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O MQKQHNVVAGVDMGATHIRFCLRTAEGETLHCEKKRTAEVIAPGLVSGIGEMIDEQLRRFNARCHGLVMGFPALVSKDKRTIISTPNLPLTAADLYDLADKLENTLNCPVEFSRDVNLQLSWDVVENRLTQQLVLAAYLGTGMGFAVWMNGAPWTGAHGVAGELGHIPLGDMTQHCACGNPGCLETNCSGMALRRWYEQQPRNYPLRDLFVHAENAPFVQSLLENAARAIATSINLFDPDAVILGGGVMDMPAFPRETLVAMTQKYLRRPLPHQVVRFIAASSSDFNGAQGAAILAHQRFLPQFCAKAP train_WT_idx002677 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MYYGFDIGGTKIALGVFDSGRQLQWEKRVPTPRDSYDAFLDAVCELVAEADQRFGCKGSVGIGIPGMPETEDGTLYAANVPAASGKPLRADLSARLDRDVRLDNDANCFALSEAWDDEFTQYPLVMGLILGTGVGGGLIFNGKPITGKSYITGEFGHMRLPVDALTMMGLDFPLRRCGCGQHGCIENYLSGRGFAWLYQHYYHQPLQAPEIIALYDQGDEQARAHVERYLDLLAVCLGNILTIVDPDLVVIGGGLSNFPAITTQLADRLPRHLLPVARVPRIERARHGDAGGMRGAAFLHLTD train_WT_idx002678 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MYYGFDIGGTKIALGVFDSGRQLQWEKRVPTPRDSYDAFLDAVCELVAEADQRFGCKGSVGIGIPGMPETEDGTLYAANVPAASGKPLRADLSARLDRDVRLDNDANCFALSEAWDDEFTQYPLVMGLILGTGVGGGLIFNGKPITGKSYITGEFGHMRLPVDALTMMGLDFPLRRCGCGQHGCIENYLSGRGFAWLYQHYYHQPLQAPEIIALYDQGDEQARAHVERYLDLLAVCLGNILTIVDPDLVVIGGGLSNFPAITTQLADRLPRHLLPVARVPRIERARHGDAGGMRGAAFLHLTD train_WT_idx002679 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MYYGLDIGGTKIELAIFDTQLALQDKWRLSTPGQDYSAFMATLAEQIEKADQQCGERGTVGIALPGVVKADGTVISSNVPCLNQRRVAHDLAQLLNRTVAIGNDCRCFALSEAVLGVGRGYSRVLGMILGTGTGGGLCIDGKLYLGANRLAGEFGHQGVSANVACRHQLPLYVCGCGLEGCAETYVSGTGLGRLYQDIAGQTADTFAWLNALRCNDPLAIKTFDTYMDILGSLMASLVLAMDPDIIVLGGGLSEVEEILAALPQATKAHLFDGVTLPQFKLADFGSASGVRGAALLGHGLDAGISYEA train_WT_idx002680 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) CC(O)=N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O MTETSISGLRGPKSMYFMEIVDVSSQESSVLSSIVESFTSAVSASNLGVYSDEVLCDIKSSLKENSPITMLPNYNVSPTGDEHGQYLVIDLGGSTLRIAVVDISKPHPNLSRSERITIVVEKSWIIGNDFKRIDGEFFKYIGSKINEILMGQNVIDVKSVINTGITWSFPLETTDYNRGKIKHVSKGYTVGEDIYDKDLKMVLEDTLRQEYGLTLDVQSILNDSLAVYSAGCFIDSKMKLAMVLGTGINMCCSLKRSSDIHPSKMLADATLFNCELSLFGQNLCKDFATKYDIIIDKRFAGLSHHFKTFMEPDPITKTLFQPHELMTSGRYLPELTRLVVVDLIEAGEIFQNVDHQQMYQEYGGFSGELICFVHENDDYDDIHDKLCKAYGWTTVGLSDIVCLKEVVSCIIKRAAFIVANAIIAFFKLLGSDELGGDVTIGYVGSVLNYFHKYRRLIVEYVNSAEEAKGIKVDLKLIENSSIIGAAIGAAYHK train_WT_idx002681 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MAALRQPQVAELLAEARRAFREEFGAEPELAVSAPGRVNLIGEHTDYNQGLVLPMALELMTVLVGSPRKDGLVSLLTTSEGADEPQRLQFPLPTAQRSLEPGTPRWANYVKGVIQYYPAAPLPGFSAVVVSSVPLGGGLSSSASLEVATYTFLQQLCPDSGTIAARAQVCQQAEHSFAGMPCGIMDQFISLMGQKGHALLIDCRSLETSLVPLSDPKLAVLITNSNVRHSLASSEYPVRRRQCEEVARALGKESLREVQLEELEAARDLVSKEGFRRARHVVGEIRRTAQAAAALRRGDYRAFGRLMVESHRSLRDDYEVSCPELDQLVEAALAVPGVYGSRMTGGGFGGCTVTLLEASAAPHAMRHIQEHYGGTATFYLSQAADGAKVLCL train_WT_idx002682 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) CC(O)=N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O MTTLAIDIGGTKLAAALIGADGQIRDRRELPTPASQTPEALRDALSALVSPLQAHAQRVAIASTGIIRDGSLLALNPHNLGGLLHFPLVKTLEQLTNLPTIAINDAQAAAWAEFQALDGDITDMVFITVSTGVGGGVVSGCKLLTGPGGLAGHIGHTLADPHGPVCGCGRTGCVEAIASGRGIAAAAQGELAGADAKTIFTRAGQGDEQAQQLIHRSARTLARLIADIKATTDCQCVVVGGSVGLAEGYLALVETYLAQEPAAFHVDLLAAHYRHDAGLLGAALLAQGEKL train_WT_idx002685 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1 MEGKAYALASGTIINAIATGKGSAFGLDLKVYAKVKLIDDGKNKIEGKVLDNPNIKPNLIVRCVKNTLDYFGLNYSAYVETKTEIPIKSGLSSSSATSNAVVLATFDALGEKIDDELILNLGIKSSFDEKLTVTGAYDDATASYYGGITITDNIERKILKRDKMRDDLNVLILIPNLEKNVDVNRMKLIKDYVEIAFNEAINGNYFKALFLNGILYASALNFPTNIAIDALDAGAITAGLSGTGPSYIAMVEDENVEKVKEKLNRYGKVILTKPNNDGASIY train_WT_idx002686 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MTEPIFMVGARGCGKTTVGRELARALGYEFVDTDIFMQHTSGMTVADVVAAEGWPGFRRRESEALQAVATPNRVVATGGGMVLLEQNRQFMRAHGTVVYLFAPAEELALRLQASPQAHQRPTLTGRPIAEEMEAVLREREALYQDVAHYVVDATQPPAAIVCELMQTMRLPAA train_WT_idx002687 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MATPPKRSCPSFSASSEGTRIKKISIEGNIAAGKSTFVNILKQLCEDWEVVPEPVARWCNVQSTQDEFEELTMSQKNGGNVLQMMYEKPERWSFTFQTYACLSRIRAQLASLNGKLKDAEKPVLFFERSVYSDRYIFASNLYESECMNETEWTIYQDWHDWMNNQFGQSLELDGIIYLQATPETCLHRIYLRGRNEEQGIPLEYLEKLHYKHESWLLHRTLKTNFDYLQEVPILTLDVNEDFKDKYESLVEKVKEFLSTL train_WT_idx002688 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) N=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(O)n1 MATPPKRSCPSFSASSEGTRIKKISIEGNIAAGKSTFVNILKQLCEDWEVVPEPVARWCNVQSTQDEFEELTMSQKNGGNVLQMMYEKPERWSFTFQTYACLSRIRAQLASLNGKLKDAEKPVLFFERSVYSDRYIFASNLYESECMNETEWTIYQDWHDWMNNQFGQSLELDGIIYLQATPETCLHRIYLRGRNEEQGIPLEYLEKLHYKHESWLLHRTLKTNFDYLQEVPILTLDVNEDFKDKYESLVEKVKEFLSTL train_WT_idx002689 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)C2(F)F)c(O)n1 MNNYGIPQNAIITIAGTVGVGKSTLTQALADKLNFKTSFENVEHNPYLDKFYSDFERWSFHLQIYFLAERFKEQKRMFEYGGGFVQDRSIYEDVDIFAKMHEEEGTMSKEDFKTYSDLFNAMVMTPYFPKPDVMIYLECNYDEVIDRIIERGREMEINTDPEYWKKLFKRYDDWINSFNACPVVRININEYDIHKDPESLNPMINKIARIIQTYRQVDTR train_WT_idx002691 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 MKIAIFGTVGAGKSTISAEISKKLGYEIFKEPVEENPYFEQYYKDLKKTVFKMQIYMLTARSKQLKQAKNLENIIFDRTLLEDPIFMKVNYDLNNVDQTDYNTYIDFYNNVVLENLKIPENKLSFDIVIYLRVSTKTAISRIKKRGRSEELLIGEEYWETLNKNYEEFYKQNVYDFPFFVVDAELDVKTQIELIMNKLNSIKNPN train_WT_idx002692 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=P([O-])([O-])OP(=O)([O-])[O-] MVKKVALLTAGGFAPCLSSAIAELIKRYTEVSPETTLIGYRYGYEGLLKGDSLEFSPAVRAHYDRLFSFGGSPIGNSRVKLTNVKDLVARGLVASGDDPLKVAADQLIADGVDVLHTIGGDDTNTTAADLAAYLAQHDYPLTVVGLPKTIDNDIVPIRQSLGAWTAADEGARFAANVIAEHNAAPRELIIHEIMGRNCGYLAAETSRRYVAWLDAQQWLPEAGLDRRGWDIHALYVPEATIDLDAEAERLRTVMDEVGSVNIFISEGAGVPDIVAQMQATGQEVPTDAFGHVQLDKINPGAWFAKQFAERIGAGKTMVQKSGYFSRSAKSNAQDLELIAATATMAVDAALAGTPGVVGQDEEAGDKLSVIDFKRIAGHKPFDITLDWYTQLLARIGQPAPIAAA train_WT_idx002693 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=P([O-])([O-])[O-] MSLSALHKYRLQYKPVLPKHIADIDNITIEEGAKTQSAVNQKELSELFKHTYGLPICNIVAGKNADIHRVIRCGFILSGGPAAGGHNVVAGLFDGLMKGNKENKLYGFRCGAGGILSNDYIEITAELVDKHRNTGGFDLVGSGRTKIETEEQFATAFKHITALKLNAMVVVGGDDSNTNAALLAEYFAAHGSDCVFVGVPKTIDGDLKNQYIETSFGFDTACKTYSELIGNIQRDAISSRKYWHFIKVMGRSASHIALEAALETQPTYCIISEEVEDKKMTVSQIASEIADIVIERHKKGLNFGVVLIPEGLVEFIPEVKALIKELNNLLAHKKEEYSKITEFSAQKAFVCENISESCAATFKNLPDNIAKQLLLDRDPHGNVNVSAIETESFVSGIVKAEIVKRGIKVPFTPVHHFFGYEGRCAFPSNFDSTYCYALGYTAFILLALKKTGQICCISGLQKPAEEWICGGVPLTIMMNMEQRNGEMKPVIKKALVEIEGKPFKFYQSKRAQWASAEDFVFPGAIQYFGPSEVCDQPTKTLLLEQN train_WT_idx002694 train +syringaldazine O=P([O-])([O-])[O-] MSVKRRDHILIPKNPDAPLPSLKIEEVGECTIDNIYASPEPFVNGMTMKLSAVKNHGIERDSGEVELAGPMEKIFYNPETTKVAIVTCGGLCPGLNNVIRGLVLNLYNRYHVNNIFGLRWGYEGLVPELSEVQRLTPEIVSDIHQKGGSILGTSRGAQSPEVMAQFLIDNNFNILFTLGGDGTLRGANAINKELRRRKVPITVVGIPKTIDNDICYTDSTFGFQTAVGLSQEAINAVHSEAKSAKNGIGIVRLMGRDAGFIALYASLANGDANLVLIPEIDIPITQICEFVGKRIMSKGHVVIVVAEGALQNQKPKDLDLGTDKSGNILHWDSINYLRDSITKYLKSIGIEEHTIKFVDPSYMIRSAPCSAADAHFCMCLANAAVHVAMAGKTGLVICHHHNNFVSVPIDRTSYYIKRVNTDGPLYTMMTAIEKPK train_WT_idx002695 train +syringaldazine O=P([O-])([O-])OP(=O)([O-])[O-] MSVKRRDHILIPKNPDAPLPSLKIEEVGECTIDNIYASPEPFVNGMTMKLSAVKNHGIERDSGEVELAGPMEKIFYNPETTKVAIVTCGGLCPGLNNVIRGLVLNLYNRYHVNNIFGLRWGYEGLVPELSEVQRLTPEIVSDIHQKGGSILGTSRGAQSPEVMAQFLIDNNFNILFTLGGDGTLRGANAINKELRRRKVPITVVGIPKTIDNDICYTDSTFGFQTAVGLSQEAINAVHSEAKSAKNGIGIVRLMGRDAGFIALYASLANGDANLVLIPEIDIPITQICEFVGKRIMSKGHVVIVVAEGALQNQKPKDLDLGTDKSGNILHWDSINYLRDSITKYLKSIGIEEHTIKFVDPSYMIRSAPCSAADAHFCMCLANAAVHVAMAGKTGLVICHHHNNFVSVPIDRTSYYIKRVNTDGPLYTMMTAIEKPK train_WT_idx002696 train +syringaldazine O=P([O-])([O-])OP(=O)([O-])[O-] MNTSLFKQERQKYIPKLPNILKKDFNNISLVYGENTEAIQDRQALKEFFKNTYGLPIISFTEGESSLSFSKALNIGIILSGGPAPGGHNVISGVFDAIKKFNPNSKLFGFKGGPLGLLENDKIELTESLINSYRNTGGFDIVSSGRTKIETEEHYNKALFVAKENNLNAIIIIGGDDSNTNAAILAEYFKKNGENIQVIGVPKTIDADLRNDHIEISFGFDSATKIYSELIGNLCRDAMSTKKYWHFVKLMGRSASHVALECALKTHPNICIVSEEVLAKKKTLSEIIDEMVSVILKRSLNGDNFGVVIVPEGLIEFIPEVKSLMLELCDIFDKNEGEFKGLNIEKMKEIFVAKLSDYMKGVYLSLPLFIQFELIKSILERDPHGNFNVSRVPTEKLFIEMIQSRLNDMKKRGEYKGSFTPVDHFFGYEGRSAFPSNFDSDYCYSLGYNAVVLILNGLTGYMSCIKNLNLKPTDWIAGGVPLTMLMNMEERYGEKKPVIKKALVDLEGRPFKEFVKNRDKWALNNLYLYPGPVQYFGSSEIVDEITETLKLELLK train_WT_idx002698 train +syringaldazine CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO MDPAGGPRGVLPRPCRVLVLLNPRGGKGKALQLFRSHVQPLLAEAEISFTLMLTERRNHARELVRSEELGRWDALVVMSGDGLMHEVVNGLMERPDWETAIQKPLCSLPAGSGNALAASLNHYAGYEQVTNEDLLTNCTLLLCRRLLSPMNLLSLHTASGLRLFSVLSLAWGFIADVDLESEKYRRLGEMRFTLGTFLRLAALRTYRGRLAYLPVGRVGSKTPASPVVVQQGPVDAHLVPLEEPVPSHWTVVPDEDFVLVLALLHSHLGSEMFAAPMGRCAAGVMHLFYVRAGVSRAMLLRLFLAMEKGRHMEYECPYLVYVPVVAFRLEPKDGKGVFAVDGELMVSEAVQGQVHPNYFWMVSGCVEPPPSWKPQQMPPPEEPL train_WT_idx002700 train +syringaldazine Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MAKMRISPELKKLIEKYRCVKDTEGMSPAKVYKLVGENENLYLKMTDSRYKGTTYDVEREKDMMLWLEGKLPVPKVLHFERHDGWSNLLMSEADGVLCSEEYEDEQSPEKIIELYAECIRLFHSIDISDCPYTNSLDSRLAELDYLLNNDLADVDCENWEEDTPFKDPRELYDFLKTEKPEEELVFSHGDLGDSNIFVKDGKVSGFIDLGRSGRADKWYDIAFCVRSIREDIGEEQYVELFFDLLGIKPDWEKIKYYILLDELF train_WT_idx002702 train +syringaldazine NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O MAKMRISPELKKLIEKYRCVKDTEGMSPAKVYKLVGENENLYLKMTDSRYKGTTYDVEREKDMMLWLEGKLPVPKVLHFERHDGWSNLLMSEADGVLCSEEYEDEQSPEKIIELYAECIRLFHSIDISDCPYTNSLDSRLAELDYLLNNDLADVDCENWEEDTPFKDPRELYDFLKTEKPEEELVFSHGDLGDSNIFVKDGKVSGFIDLGRSGRADKWYDIAFCVRSIREDIGEEQYVELFFDLLGIKPDWEKIKYYILLDELF train_WT_idx002703 train +syringaldazine NC[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O.O=S(=O)(O)O MAKMRISPELKKLIEKYRCVKDTEGMSPAKVYKLVGENENLYLKMTDSRYKGTTYDVEREKDMMLWLEGKLPVPKVLHFERHDGWSNLLMSEADGVLCSEEYEDEQSPEKIIELYAECIRLFHSIDISDCPYTNSLDSRLAELDYLLNNDLADVDCENWEEDTPFKDPRELYDFLKTEKPEEELVFSHGDLGDSNIFVKDGKVSGFIDLGRSGRADKWYDIAFCVRSIREDIGEEQYVELFFDLLGIKPDWEKIKYYILLDELF train_WT_idx002704 train +syringaldazine NCC[C@H](O)C(O)=N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O[C@@H]2O[C@H](CO)C(O)[C@H]2O)[C@H]1O MAKMRISPELKKLIEKYRCVKDTEGMSPAKVYKLVGENENLYLKMTDSRYKGTTYDVEREKDMMLWLEGKLPVPKVLHFERHDGWSNLLMSEADGVLCSEEYEDEQSPEKIIELYAECIRLFHSIDISDCPYTNSLDSRLAELDYLLNNDLADVDCENWEEDTPFKDPRELYDFLKTEKPEEELVFSHGDLGDSNIFVKDGKVSGFIDLGRSGRADKWYDIAFCVRSIREDIGEEQYVELFFDLLGIKPDWEKIKYYILLDELF train_WT_idx002705 train +syringaldazine NCC[C@H](O)C(O)=N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O MAKMRISPELKKLIEKYRCVKDTEGMSPAKVYKLVGENENLYLKMTDSRYKGTTYDVEREKDMMLWLEGKLPVPKVLHFERHDGWSNLLMSEADGVLCSEEYEDEQSPEKIIELYAECIRLFHSIDISDCPYTNSLDSRLAELDYLLNNDLADVDCENWEEDTPFKDPRELYDFLKTEKPEEELVFSHGDLGDSNIFVKDGKVSGFIDLGRSGRADKWYDIAFCVRSIREDIGEEQYVELFFDLLGIKPDWEKIKYYILLDELF train_WT_idx002706 train +syringaldazine Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSDVTIVKEGWVQKRGEYIKNWRPRYFLLKTDGSFIGYKEKPQDVDLPYPLNNFSVAKCQLMKTERPKPNTFIIRCLQWTTVIERTFHVDTPEEREEWTEAIQAVADRLQRQEEERMNCSPTSQIDNIGEEEMDASTTHHKRKTMNDFDYLKLLGKGTFGKVILVREKASGKYYAMKILKKEVIIAKDEVAHTLTESRVLKNTRHPFLTSLKYSFQTKDRLCFVMEYVNGGELFFHLSRERVFSEDRTRFYGAEIVSALDYLHSGKIVYRDLKLENLMLDKDGHIKITDFGLCKEGITDAATMKTFCGTPEYLAPEVLEDNDYGRAVDWWGLGVVMYEMMCGRLPFYNQDHEKLFELILMEDIKFPRTLSSDAKSLLSGLLIKDPNKRLGGGPDDAKEIMRHSFFSGVNWQDVYDKKLVPPFKPQVTSETDTRYFDEEFTAQTITITPPEKYDEDGMDCMDNERRPHFPQFSYSASGRE train_WT_idx002709 train +syringaldazine Cc1[nH]c(=N)[nH]c(=N)c1OCCCOc1cc(Cl)c(Cl)cc1Cl MERPPGLRPGAGGPWEMRERLGTGGFGNVCLYQHRELDLKIAIKSCRLELSTKNRERWCHEIQIMKKLNHANVVKACDVPEELNILIHDVPLLAMEYCSGGDLRKLLNKPENCCGLKESQILSLLSDIGSGIRYLHENKIIHRDLKPENIVLQDVGGKIIHKIIDLGYAKDVDQGSLCTSFVGTLQYLAPELFENKPYTATVDYWSFGTMVFECIAGYRPFLHHLQPFTWHEKIKKKDPKCIFACEEMSGEVRFSSHLPQPNSLCSLVVEPMENWLQLMLNWDPQQRGGPVDLTLKQPRCFVLMDHILNLKIVHILNMTSAKIISFLLPPDESLHSLQSRIERETGINTGSQELLSETGISLDPRKPASQCVLDGVRGCDSYMVYLFDKSKTVYEGPFASRSLSDCVNYIVQDSKIQLPIIQLRKVWAEAVHYVSGLKEDYSRLFQGQRAAMLSLLRYNANLTKMKNTLISASQQLKAKLEFFHKSIQLDLERYSEQMTYGISSEKMLKAWKEMEEKAIHYAEVGVIGYLEDQIMSLHAEIMELQKSPYGRRQGDLMESLEQRAIDLYKQLKHRPSDHSYSDSTEMVKIIVHTVQSQDRVLKELFGHLSKLLGCKQKIIDLLPKVEVALSNIKEADNTVMFMQGKRQKEIWHLLKIACTQSSARSLVGSSLEGAVTPQTSAWLPPTSAEHDHSLSCVVTPQDGETSAQMIEENLNCLGHLSTIIHEANEEQGNSMMNLDWSWLTE train_WT_idx002710 train +syringaldazine Cc1[nH]c(=N)[nH]c(=N)c1OCCCOc1cc(Cl)c(Cl)cc1Cl MSWSPSLTTQTCGAWEMKERLGTGGFGNVIRWHNQETGEQIAIKQCRQELSPRNRERWCLEIQIMRRLTHPNVVAARDVPEGMQNLAPNDLPLLAMEYCQGGDLRKYLNQFENCCGLREGAILTLLSDIASALRYLHENRIIHRDLKPENIVLQQGEQRLIHKIIDLGYAKELDQGSLCTSFVGTLQYLAPELLEQQKYTVTVDYWSFGTLAFECITGFRPFLPNWQPVQWHSKVRQKSEVDIVVSEDLNGTVKFSSSLPYPNNLNSVLAERLEKWLQLMLMWHPRQRGTDPTYGPNGCFKALDDILNLKLVHILNMVTGTIHTYPVTEDESLQSLKARIQQDTGIPEEDQELLQEAGLALIPDKPATQCISDGKLNEGHTLDMDLVFLFDNSKITYETQISPRPQPESVSCILQEPKRNLAFFQLRKVWGQVWHSIQTLKEDCNRLQQGQRAAMMNLLRNNSCLSKMKNSMASMSQQLKAKLDFFKTSIQIDLEKYSEQTEFGITSDKLLLAWREMEQAVELCGRENEVKLLVERMMALQTDIVDLQRSPMGRKQGGTLDDLEEQARELYRRLREKPRDQRTEGDSQEMVRLLLQAIQSFEKKVRVIYTQLSKTVVCKQKALELLPKVEEVVSLMNEDEKTVVRLQEKRQKELWNLLKIACSKVRGPVSGSPDSMNASRLSQPGQLMSQPSTASNSLPEPAKKSEELVAEAHNLCTLLENAIQDTVREQDQSFTALDWSWLQTEEEEHSCLEQAS train_WT_idx002712 train +syringaldazine CC1=C(/C=C/C(C)=C/C=C\C(C)=C\C=O)C(C)(C)CCC1 MVDMGALDNLIANTAYLQARKPSDCDSKELQRRRRSLALPGLQGCAELRQKLSLNFHSLCEQQPIGRRLFRDFLATVPTFRKAATFLEDVQNWELAEEGPTKDSALQGLVATCASAPAPGNPQPFLSQAVATKCQAATTEEERVAAVTLAKAEAMAFLQEQPFKDFVTSAFYDKFLQWKLFEMQPVSDKYFTEFRVLGKGGFGEVCAVQVKNTGKMYACKKLDKKRLKKKGGEKMALLEKEILEKVSSPFIVSLAYAFESKTHLCLVMSLMNGGDLKFHIYNVGTRGLDMSRVIFYSAQIACGMLHLHELGIVYRDMKPENVLLDDLGNCRLSDLGLAVEMKGGKPITQRAGTNGYMAPEILMEKVSYSYPVDWFAMGCSIYEMVAGRTPFKDYKEKVSKEDLKQRTLQDEVKFQHDNFTEEAKDICRLFLAKKPEQRLGSREKSDDPRKHHFFKTINFPRLEAGLIEPPFVPDPSVVYAKDIAEIDDFSEVRGVEFDDKDKQFFKNFATGAVPIAWQEEIIETGLFEELNDPNRPTGCEEGNSSKSGVCLLL train_WT_idx002713 train +syringaldazine Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MDFGSLETVVANSAFIAARGSFDGSSSQPSRDKKYLAKLKLPPLSKCESLRDSLSLEFESVCLEQPIGKKLFQQFLQSAEKHLPALELWKDIEDYDTADNDLQPQKAQTILAQYLDPQAKLFCSFLDEGIVAKFKEGPVEIQDGLFQPLLQATLAHLGQAPFQEYLGSLYFLRFLQWKWLEAQPMGEDWFLDFRVLGKGGFGEVSACQMKATGKLYACKKLNKKRLKKRKGYQGAMVEKKILMKVHSRFIVSLAYAFETKADLCLVMTIMNGGDIRYHIYNVNEENPGFPEPRALFYTAQIICGLEHLHQRRIVYRDLKPENVLLDNDGNVRISDLGLAVELLDGQSKTKGYAGTPGFMAPELLQGEEYDFSVDYFALGVTLYEMIAARGPFRARGEKVENKELKHRIISEPVKYPDKFSQASKDFCEALLEKDPEKRLGFRDETCDKLRAHPLFKDLNWRQLEAGMLMPPFIPDSKTVYAKDIQDVGAFSTVKGVAFDKTDTEFFQEFATGNCPIPWQEEMIETGIFGELNVWRSDGQMPDDMKGISGGSSSSSKSGMCLVS train_WT_idx002714 train +syringaldazine Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MDIGGLTTVVANSAYISARGSFDGTANPASNRDKKYHSKLKLPHITVCEDLRETLDLQFRSICVEQPIGKRLFQEYLETANEYKGPCRLWRDVEEYDTAEDKDRTQKAAKILQRYMEPSAKHFCPFLPENGITKVKERHQEAADDLFVEILACVFDFLKEVPFTFYLETMYFKRFLQWKWLEMQPVAEDWFLDFRVLGKGGFGEVSACQMRATGKLYACKKLNKKRLKKRKGYEGAMVEKRILARVHSRFIVSLAYAFQTKTELCLVMTIMNGGDLRYHIYNVDENNPGFSEPRACYYAAQIIQGLEHLHQKKIIYRDLKPENVLLDNEGNVRISDLGLAVELADGQEKTKGYAGTPGFMAPELLKGEEYDYSVDYFTLGVTLYEFIAAKGPFRTRGEKVENKEVKKRILNDPVTYSEKFSENAKSICEGLLAKEVDKRLGFKNGTCDEIRTHPFFSQLNWRKLDAGILPPPFVPDSKTVYAKDLDDVGAFSTVKGVCLEDDDKCFFDEFASGNISIPWQEEMIETGIYGELNVWGPGGAVPNDLRRESILEQPPKSSTCSVS train_WT_idx002715 train +syringaldazine Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGHRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLAQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPPLDQEEMES train_WT_idx002716 train +syringaldazine CC(C)C(=O)C(=O)O MILASVLRSGPGGGLPLRPLLGPALALRARSTSATDTHHVEMARERSKTVTSFYNQSAIDAAAEKPSVRLTPTMMLYAGRSQDGSHLLKSARYLQQELPVRIAHRIKGFRCLPFIIGCNPTILHVHELYIRAFQKLTDFPPIKDQADEAQYCQLVRQLLDDHKDVVTLLAEGLRESRKHIEDEKLVRYFLDKTLTSRLGIRMLATHHLALHEDKPDFVGIICTRLSPKKIIEKWVDFARRLCEHKYGNAPRVRINGHVAARFPFIPMPLDYILPELLKNAMRATMESHLDTPYNVPDVVITIANNDVDLIIRISDRGGGIAHKDLDRVMDYHFTTAEASTQDPRISPLFGHLDMHSGAQSGPMHGFGFGLPTSRAYAEYLGGSLQLQSLQGIGTDVYLRLRHIDGREESFRI train_WT_idx002717 train +syringaldazine Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(=N)[nH]1 MILASVLRSGPGGGLPLRPLLGPALALRARSTSATDTHHVEMARERSKTVTSFYNQSAIDAAAEKPSVRLTPTMMLYAGRSQDGSHLLKSARYLQQELPVRIAHRIKGFRCLPFIIGCNPTILHVHELYIRAFQKLTDFPPIKDQADEAQYCQLVRQLLDDHKDVVTLLAEGLRESRKHIEDEKLVRYFLDKTLTSRLGIRMLATHHLALHEDKPDFVGIICTRLSPKKIIEKWVDFARRLCEHKYGNAPRVRINGHVAARFPFIPMPLDYILPELLKNAMRATMESHLDTPYNVPDVVITIANNDVDLIIRISDRGGGIAHKDLDRVMDYHFTTAEASTQDPRISPLFGHLDMHSGAQSGPMHGFGFGLPTSRAYAEYLGGSLQLQSLQGIGTDVYLRLRHIDGREESFRI train_WT_idx002718 train +syringaldazine Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MTGVPETVFEELKRYVGWGDGDERALRSLHGAAAPHFPRLAEEFYDRILGHEGARTALVGGESQVGHLKVTMIAWLDELLGGPWDEAYWDRRYRIGRVHVRIGLPQHYMFGAMNVHRTGLARLAYERFHGDPPELERVRNALGKVLDLELAVMLHTYREDLLAQQARVERLSTFGQLVGSIGHDLRNPLGVIETSLYILRTRTGEDERARKHLDRIGEQLGVANGIITNLLDMIRDRPLAREPVELAAVVGGAAESVRRPTGVSLALEGLDALPPVEGDPGQLRQVFVNLLENAVFAASPEGVVAVRASRADGLVALDVEDSGPGVDPATRRRLFEPLITTKDKGIGLGLALVKRIAERHGGTVEYSDRPGGGARFTVRLPA train_WT_idx002719 train +syringaldazine [Mg+2] MTGVPETVFEELKRYVGWGDGDERALRSLHGAAAPHFPRLAEEFYDRILGHEGARTALVGGESQVGHLKVTMIAWLDELLGGPWDEAYWDRRYRIGRVHVRIGLPQHYMFGAMNVHRTGLARLAYERFHGDPPELERVRNALGKVLDLELAVMLHTYREDLLAQQARVERLSTFGQLVGSIGHDLRNPLGVIETSLYILRTRTGEDERARKHLDRIGEQLGVANGIITNLLDMIRDRPLAREPVELAAVVGGAAESVRRPTGVSLALEGLDALPPVEGDPGQLRQVFVNLLENAVFAASPEGVVAVRASRADGLVALDVEDSGPGVDPATRRRLFEPLITTKDKGIGLGLALVKRIAERHGGTVEYSDRPGGGARFTVRLPA train_WT_idx002720 train +syringaldazine Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MKKLLRLFFPLSLRVRFLLATAAVVLVLSLAYGMVALIGYSVSFDKTTFRLLRGESNLFYTLAKWENNKLHVELPENIDKQSPTMTLIYDENGQLLWAQRDVPWLMKMIQPDWLKSNGFHEIEADVNDTSLLLSGDHSIQQQLQEVREDDDDAEMTHSVAVNVYPATSRMPKLTIVVVDTIPVELKSSYMVWSWFIYVLSANLLLVIPLLWVAAWWSLRPIEALAKEVRELEEHNRELLNPATTRELTSLVRNLNRLLKSERERYDKYRTTLTDLTHSLKTPLAVLQSTLRSLRSEKMSVSDAEPVMLEQISRISQQIGYYLHRASMRGGTLLSRELHPVAPLLDNLTSALNKVYQRKGVNISLDISPEISFVGEQNDFVEVMGNVLDNACKYCLEFVEISARQTDEHLYIVVEDDGPGIPLSKREVIFDRGQRVDTLRPGQGVGLAVAREITEQYEGKIVAGESMLGGARMEVIFGRQHSAPKDE train_WT_idx002722 train +syringaldazine CC(=O)[O-] MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV train_WT_idx002724 train +syringaldazine [Mg+2] MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV train_WT_idx002725 train +syringaldazine CC(=O)OP(=O)(O)O MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV train_WT_idx002726 train +syringaldazine Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV train_WT_idx002727 train +syringaldazine [Mg+2] MADILKSVKRIVVKVGSSILVDNQEIAAHRIEALCQFIADLQTKYEVILVTSGAVAAGYTKKEMDKSYVPNKQALASMGQPLLMHMYYTELQKHGILCAQMLLAAYDLDSRKRTINAHNTIEVLISHKVIPIINENDATALEELVFGDNDRLSALVAHHFKANLLVILSDIDGYYTENPRTSTNATIRSVVHELSPDDLVAEATPNNRFATGGIVTKLQAAQFLLERGGKMYLSSGFHLEKARQFLLGGSHEIGTLFYSRVSS train_WT_idx002728 train +syringaldazine Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MADILKSVKRIVVKVGSSILVDNQEIAAHRIEALCQFIADLQTKYEVILVTSGAVAAGYTKKEMDKSYVPNKQALASMGQPLLMHMYYTELQKHGILCAQMLLAAYDLDSRKRTINAHNTIEVLISHKVIPIINENDATALEELVFGDNDRLSALVAHHFKANLLVILSDIDGYYTENPRTSTNATIRSVVHELSPDDLVAEATPNNRFATGGIVTKLQAAQFLLERGGKMYLSSGFHLEKARQFLLGGSHEIGTLFYSRVSS train_WT_idx002729 train +syringaldazine Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MNEFPVVLVINCGSSSIKFSVLDVATCDVLMAGIADGMNTENAFLSINGDKPINLAHSNYEDALKAIAFELEKRDLTDSVALIGHRIAHGGELFTQSVIITDEIIDNIRRVSPLAPLHNYANLSGIDAARHLFPAVRQVAVFDTSFHQTLAPEAYLYGLPWEYFSSLGVRRYGFHGTSHRYVSRRAYELLDLDEKDSGLIVAHLGNGASICAVRNGQSVDTSMGMTPLEGLMMGTRSGDVDFGAMAWIAKETGQTLSDLERVVNKESGLLGISGLSSDLRVLEKAWHEGHERARLAIKTFVHRIARHIAGHAASLHRLDGIIFTGGIGENSVLIRQLVIEHLGVLGLTLDVEMNKQPNSHGERIISANPSQVICAVIPTNEEKMIALDAIHLGNVKAPVEFA train_WT_idx002730 train +2,6-dimethoxyphenol CC(=O)[O-] MNEFPVVLVINCGSSSIKFSVLDVATCDVLMAGIADGMNTENAFLSINGDKPINLAHSNYEDALKAIAFELEKRDLTDSVALIGHRIAHGGELFTQSVIITDEIIDNIRRVSPLAPLHNYANLSGIDAARHLFPAVRQVAVFDTSFHQTLAPEAYLYGLPWEYFSSLGVRRYGFHGTSHRYVSRRAYELLDLDEKDSGLIVAHLGNGASICAVRNGQSVDTSMGMTPLEGLMMGTRSGDVDFGAMAWIAKETGQTLSDLERVVNKESGLLGISGLSSDLRVLEKAWHEGHERARLAIKTFVHRIARHIAGHAASLHRLDGIIFTGGIGENSVLIRQLVIEHLGVLGLTLDVEMNKQPNSHGERIISANPSQVICAVIPTNEEKMIALDAIHLGNVKAPVEFA train_WT_idx002731 train +2,6-dimethoxyphenol Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSLNVIALGGNAILDTDPTDEGQKAVVNHAAKYIAEFVAKGEQVIVCHGNGPQVGNLLLQQKAGESEKNPALKLDTCVAMTQGSIGYWLQNALTNEFEKRNIAKPVISVVTQVRVDKEDPSFKKPSKPIGPFYTKEEADAEAAKDGSTYVEDAGRGYRKVVPSPMPKEIVEKEAVRALVEADVLTICSGGGGIPVVAEDGQYVGVEAVNDKDFSARVLAENVDADRLIILTGVDNIYINYNQPDQKALEQISVAEAEEYIKEGHFAAGSMLPKIEAALDFVKGDDKRKAIITSIENLENIDKEAGTVISQKG train_WT_idx002732 train +2,6-dimethoxyphenol Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MGKKMVVALGGNAILSNDASAHAQQQALVQTSAYLVHLIKQGHRLIVSHGNGPQVGNLLLQQQAADSEKNPAMPLDTCVAMTQGSIGYWLSNALNQELNKAGIKKQVATVLTQVVVDPADEAFKNPTKPIGPFLTEAEAKEAMQAGAIFKEDAGRGWRKVVPSPKPIDIHEAETINTLIKNDIITISCGGGGIPVVGQELKGVEAVIDKDFASEKLAELVDADALVILTGVDYVCINYGKPDEKQLTNVTVAELEEYKQAGHFAPGSMLPKIEAAIQFVESQPNKQAIITSLENLGSMSGDEIVGTVVTK train_WT_idx002733 train +2,6-dimethoxyphenol NC(=O)[O-] MSLNVIALGGNAILDTDPTDEGQKAVVNHAAKYIAEFVAKGEQVIVCHGNGPQVGNLLLQQKAGESEKNPALKLDTCVAMTQGSIGYWLQNALTNEFEKRNIAKPVISVVTQVRVDKEDPSFKKPSKPIGPFYTKEEADAEAAKDGSTYVEDAGRGYRKVVPSPMPKEIVEKEAVRALVEADVLTICSGGGGIPVVAEDGQYVGVEAVNDKDFSARVLAENVDADRLIILTGVDNIYINYNQPDQKALEQISVAEAEEYIKEGHFAAGSMLPKIEAALDFVKGDDKRKAIITSIENLENIDKEAGTVISQKG train_WT_idx002734 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) NC(=O)[O-] MGKKMVVALGGNAILSNDASAHAQQQALVQTSAYLVHLIKQGHRLIVSHGNGPQVGNLLLQQQAADSEKNPAMPLDTCVAMTQGSIGYWLSNALNQELNKAGIKKQVATVLTQVVVDPADEAFKNPTKPIGPFLTEAEAKEAMQAGAIFKEDAGRGWRKVVPSPKPIDIHEAETINTLIKNDIITISCGGGGIPVVGQELKGVEAVIDKDFASEKLAELVDADALVILTGVDYVCINYGKPDEKQLTNVTVAELEEYKQAGHFAPGSMLPKIEAAIQFVESQPNKQAIITSLENLGSMSGDEIVGTVVTK train_WT_idx002735 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSLSNKLTLDKLDVKGKRVVMRVDFNVPMKNNQITNNQRIKAAVPSIKFCLDNGAKSVVLMSHLGRPDGVPMPDKYSLEPVAVELKSLLGKDVLFLKDCVGPEVEKACANPAAGSVILLENLRFHVEEEGKGKDASGNKVKAEPAKIEAFRASLSKLGDVYVNDAFGTAHRAHSSMVGVNLPQKAGGFLMKKELNYFAKALESPERPFLAILGGAKVADKIQLINNMLDKVNEMIIGGGMAFTFLKVLNNMEIGTSLFDEEGAKIVKDLMSKAEKNGVKITLPVDFVTADKFDENAKTGQATVASGIPAGWMGLDCGPESSKKYAEAVTRAKQIVWNGPVGVFEWEAFARGTKALMDEVVKATSRGCITIIGGGDTATCCAKWNTEDKVSHVSTGGGASLELLEGKVLPGVDALSNI train_WT_idx002736 train +2,6-dimethoxyphenol Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)nc1O MSLSNKLTLDKLDVKGKRVVMRVDFNVPMKNNQITNNQRIKAAVPSIKFCLDNGAKSVVLMSHLGRPDGVPMPDKYSLEPVAVELKSLLGKDVLFLKDCVGPEVEKACANPAAGSVILLENLRFHVEEEGKGKDASGNKVKAEPAKIEAFRASLSKLGDVYVNDAFGTAHRAHSSMVGVNLPQKAGGFLMKKELNYFAKALESPERPFLAILGGAKVADKIQLINNMLDKVNEMIIGGGMAFTFLKVLNNMEIGTSLFDEEGAKIVKDLMSKAEKNGVKITLPVDFVTADKFDENAKTGQATVASGIPAGWMGLDCGPESSKKYAEAVTRAKQIVWNGPVGVFEWEAFARGTKALMDEVVKATSRGCITIIGGGDTATCCAKWNTEDKVSHVSTGGGASLELLEGKVLPGVDALSNI train_WT_idx002739 train +2,6-dimethoxyphenol N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1 MSLSNKLTLDKLDVKGKRVVMRVDFNVPMKNNQITNNQRIKAAVPSIKFCLDNGAKSVVLMSHLGRPDGVPMPDKYSLEPVAVELKSLLGKDVLFLKDCVGPEVEKACANPAAGSVILLENLRFHVEEEGKGKDASGNKVKAEPAKIEAFRASLSKLGDVYVNDAFGTAHRAHSSMVGVNLPQKAGGFLMKKELNYFAKALESPERPFLAILGGAKVADKIQLINNMLDKVNEMIIGGGMAFTFLKVLNNMEIGTSLFDEEGAKIVKDLMSKAEKNGVKITLPVDFVTADKFDENAKTGQATVASGIPAGWMGLDCGPESSKKYAEAVTRAKQIVWNGPVGVFEWEAFARGTKALMDEVVKATSRGCITIIGGGDTATCCAKWNTEDKVSHVSTGGGASLELLEGKVLPGVDALSNI train_WT_idx002740 train +2,6-dimethoxyphenol N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(O)n1 MSLSNKLTLDKLDVKGKRVVMRVDFNVPMKNNQITNNQRIKAAVPSIKFCLDNGAKSVVLMSHLGRPDGVPMPDKYSLEPVAVELKSLLGKDVLFLKDCVGPEVEKACANPAAGSVILLENLRFHVEEEGKGKDASGNKVKAEPAKIEAFRASLSKLGDVYVNDAFGTAHRAHSSMVGVNLPQKAGGFLMKKELNYFAKALESPERPFLAILGGAKVADKIQLINNMLDKVNEMIIGGGMAFTFLKVLNNMEIGTSLFDEEGAKIVKDLMSKAEKNGVKITLPVDFVTADKFDENAKTGQATVASGIPAGWMGLDCGPESSKKYAEAVTRAKQIVWNGPVGVFEWEAFARGTKALMDEVVKATSRGCITIIGGGDTATCCAKWNTEDKVSHVSTGGGASLELLEGKVLPGVDALSNI train_WT_idx002741 train +2,6-dimethoxyphenol O=C(O)C(O)COP(=O)(O)O MTVLKMTDLDLQGKRVLIREDLNVPVKDGVVTSDARILASLPTIKLALEKGAAVMVCSHLGRPTEGEFSAENSLKPVADYLSKALGREVPLVSDYLNGVDVKAGDIVLFENVRFNKGEKKNADELAKQYAALCDVFVMDAFGTAHRAEGPTHGVAKFAKVAAAGPLLAAELDALGKALGAPAKPMAAIVAGSKVSTKLDVLNSLSQICDLLIVGGGIASTFLAAAGHPVGKSLYEPDLLDTARAIAAKVNVPLPTDVVVAKEFAESAEATVKLIADVAADDMILDIGPQTAEHFAQLLKTSKTILWNGPVGVFEFDQFGNGTKVLAKAIADSAAFSIAGGGDTLAAIDKYGVADQISYISTGGGAFLEFVEGKVLPAVEVLESRAKA train_WT_idx002742 train +2,6-dimethoxyphenol Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSLSSKLSVQDLDLKDKRVFIRVDFNVPLDGKKITSNQRIVAALPTIKYVLEHHPRYVVLASHLGRPNGERNEKYSLAPVAKELQSLLGKDVTFLNDCVGPEVEAAVKASAPGSVILLENLRYHIEEEGSRKVDGQKVKASKEDVQKFRHELSSLADVYINDAFGTAHRAHSSMVGFDLPQRAAGFLLEKELKYFGKALENPTRPFLAILGGAKVADKIQLIDNLLDKVDSIIIGGGMAFTFKKVLENTEIGDSIFDKAGAEIVPKLMEKAKAKGVEVVLPVDFIIADAFSADANTKTVTDKEGIPAGWQGLDNGPESRKLFAATVAKAKTIVWNGPPGVFEFEKFAAGTKALLDEVVKSSAAGNTVIIGGGDTATVAKKYGVTDKISHVSTGGGASLELLEGKELPGVAFLSEKK train_WT_idx002743 train +2,6-dimethoxyphenol O=C(O)[C@H](O)COP(=O)(O)O MFRLRDFEYYNRTVFLRVDLNSPMSNGKIISDARFRAVLPTIKYLIESGAKVVVGTHQGKPYSEEYSTTEEHARILSELLNMHVEYVEDIFGKYARERIKAMKPGEVIVLENLRFSAEEVKNATIEECEKTFFVRKLSQVIDLVVNDAFAAAHRSQPSLVGFARIKPMIMGFLMEKEVDALTKAYESEEKPRVYVLGGAKVDDSLKVAENVLRKEKADLILTGGLVGQLFTLAKGFDLGRENIKFLEKKGILKYVDWAEKILDEFYPYVRTPVDFAIDFKGERVEIDLLSDEKRLFDEYPILDIGSRTVEKYREILLKARIIVANGPMGVFEREEFAVGTIGVFKAIGESPAFSVIGGGHSIASIYKYNITGISHISTGGGAMLTFFAGEKLPVLEALKISYEKFSNLLS train_WT_idx002744 train +2,6-dimethoxyphenol [Mg+2] MFKFYTMDDFDYSGSRVLVRVDINSPVDPHTGRILDDTRMRLHSKTLKELVDENAKVAILAHQSRPGKRDFTTMEEHSKVLSNILDMPVTYVEDIFGCAARESIRNMENGDIILLENVRFYSEEVLKRDPKVQAETHLVRKLSSVVDYYINDAFAAAHRSQPSLVGFPLKLPSAAGRLMEREVKTLYKIIKNVEKPCVYILGGVKIDDSIMIMKNILKNGSADYILTSGLVANVFLEASGIDIKEKNRKILYRKNYKKFIKMAKKLKDKYGEKILTPVDVAINKNGKRIDVPIDDIPNFPIYDIGMETIKIYAEKIREAKTIFANGPAGVFEEQQFSIGTEDLLNAIASSNAFSVIAGGHLAAAAEKMGISNKINHISSGGGACIAFLSGEELPAIKVLEEARKRSDKYI train_WT_idx002745 train +2,6-dimethoxyphenol Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MFKFYTMDDFDYSGSRVLVRVDINSPVDPHTGRILDDTRMRLHSKTLKELVDENAKVAILAHQSRPGKRDFTTMEEHSKVLSNILDMPVTYVEDIFGCAARESIRNMENGDIILLENVRFYSEEVLKRDPKVQAETHLVRKLSSVVDYYINDAFAAAHRSQPSLVGFPLKLPSAAGRLMEREVKTLYKIIKNVEKPCVYILGGVKIDDSIMIMKNILKNGSADYILTSGLVANVFLEASGIDIKEKNRKILYRKNYKKFIKMAKKLKDKYGEKILTPVDVAINKNGKRIDVPIDDIPNFPIYDIGMETIKIYAEKIREAKTIFANGPAGVFEEQQFSIGTEDLLNAIASSNAFSVIAGGHLAAAAEKMGISNKINHISSGGGACIAFLSGEELPAIKVLEEARKRSDKYI train_WT_idx002746 train +2,6-dimethoxyphenol O=C(O)[C@H](O)COP(=O)(O)O MFKFYTMDDFDYSGSRVLVRVDINSPVDPHTGRILDDTRMRLHSKTLKELVDENAKVAILAHQSRPGKRDFTTMEEHSKVLSNILDMPVTYVEDIFGCAARESIRNMENGDIILLENVRFYSEEVLKRDPKVQAETHLVRKLSSVVDYYINDAFAAAHRSQPSLVGFPLKLPSAAGRLMEREVKTLYKIIKNVEKPCVYILGGVKIDDSIMIMKNILKNGSADYILTSGLVANVFLEASGIDIKEKNRKILYRKNYKKFIKMAKKLKDKYGEKILTPVDVAINKNGKRIDVPIDDIPNFPIYDIGMETIKIYAEKIREAKTIFANGPAGVFEEQQFSIGTEDLLNAIASSNAFSVIAGGHLAAAAEKMGISNKINHISSGGGACIAFLSGEELPAIKVLEEARKRSDKYI train_WT_idx002747 train +2,6-dimethoxyphenol O=C(O)C(O)COP(=O)(O)O MSLSSKLSVQDLDLKDKRVFIRVDFNVPLDGKKITSNQRIVAALPTIKYVLEHHPRYVVLASHLGRPNGERNEKYSLAPVAKELQSLLGKDVTFLNDCVGPEVEAAVKASAPGSVILLENLRYHIEEEGSRKVDGQKVKASKEDVQKFRHELSSLADVYINDAFGTAHRAHSSMVGFDLPQRAAGFLLEKELKYFGKALENPTRPFLAILGGAKVADKIQLIDNLLDKVDSIIIGGGMAFTFKKVLENTEIGDSIFDKAGAEIVPKLMEKAKAKGVEVVLPVDFIIADAFSADANTKTVTDKEGIPAGWQGLDNGPESRKLFAATVAKAKTIVWNGPPGVFEFEKFAAGTKALLDEVVKSSAAGNTVIIGGGDTATVAKKYGVTDKISHVSTGGGASLELLEGKELPGVAFLSEKK train_WT_idx002749 train +2,6-dimethoxyphenol O=C(O)[C@H](O)COP(=O)(O)O MSLSSKLSVQDLDLKDKRVFIRVDFNVPLDGKKITSNQRIVAALPTIKYVLEHHPRYVVLASHLGRPNGERNEKYSLAPVAKELQSLLGKDVTFLNDCVGPEVEAAVKASAPGSVILLENLRYHIEEEGSRKVDGQKVKASKEDVQKFRHELSSLADVYINDAFGTAHRAHSSMVGFDLPQRAAGFLLEKELKYFGKALENPTRPFLAILGGAKVADKIQLIDNLLDKVDSIIIGGGMAFTFKKVLENTEIGDSIFDKAGAEIVPKLMEKAKAKGVEVVLPVDFIIADAFSADANTKTVTDKEGIPAGWQGLDNGPESRKLFAATVAKAKTIVWNGPPGVFEFEKFAAGTKALLDEVVKSSAAGNTVIIGGGDTATVAKKYGVTDKISHVSTGGGASLELLEGKELPGVAFLSEKK train_WT_idx002750 train +2,6-dimethoxyphenol Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSLSNKLTLDKLDVKGKRVVMRVDFNVPMKNNQITNNQRIKAAVPSIKFCLDNGAKSVVLMSHLGRPDGVPMPDKYSLEPVAAELKSLLGKDVLFLKDCVGSEVENACANPAAGTVILLENLRFHVEEEGKGKDASGNKVKAEPAKIDAFRASLSKLGDVYVNDAFGTAHRAHSSMVGVNLPQKAGGFLMKKELNYFAKALESPERPFLAILGGAKVADKIQLINNMLDKVNEMIIGGGMAFTFLKVLNNMEIGTSLYDEEGAKIVKDLMAKAEKNGVKITLPVDFVTADKFDENAKTGQATVASGIPAGWMGLDCGTESSKKYAEAVARAKQIVWNGPVGVFEWEAFARGTKSLMDEVVKATSRGCITIIGGGDTATCCAKWNTEDKVSHVSTGGGASLELLEGKVLPGVDALSNV train_WT_idx002751 train +2,6-dimethoxyphenol O=C(OP(=O)(O)O)[C@H](O)COP(=O)(O)O MSLSNKLTLDKLDVKGKRVVMRVDFNVPMKNNQITNNQRIKAAVPSIKFCLDNGAKSVVLMSHLGRPDGVPMPDKYSLEPVAAELKSLLGKDVLFLKDCVGSEVENACANPAAGTVILLENLRFHVEEEGKGKDASGNKVKAEPAKIDAFRASLSKLGDVYVNDAFGTAHRAHSSMVGVNLPQKAGGFLMKKELNYFAKALESPERPFLAILGGAKVADKIQLINNMLDKVNEMIIGGGMAFTFLKVLNNMEIGTSLYDEEGAKIVKDLMAKAEKNGVKITLPVDFVTADKFDENAKTGQATVASGIPAGWMGLDCGTESSKKYAEAVARAKQIVWNGPVGVFEWEAFARGTKSLMDEVVKATSRGCITIIGGGDTATCCAKWNTEDKVSHVSTGGGASLELLEGKVLPGVDALSNV train_WT_idx002752 train +2,6-dimethoxyphenol Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSLSNKLTLDKLDVKGKRVVMRVDFNVPMKNNQITNNQRIKAAVPSIKFCLDNGAKSVVLMSHLGRPDGVPMPDKYSLEPVAAELKSLLGKDVLFLKDCVGSEVENACANPAAGTVILLENLRFHVEEEGKGKDASGNKVKAEPAKIDAFRASLSKLGDVYVNDAFGTAHRAHSSMVGVNLPQKAGGFLMKKELNYFAKALESPERPFLAILGGAKVADKIQLINNMLDKVNEMIIGGGMAFTFLKVLNNMEIGTSLYDEEGAKIVKDLMAKAEKNGVKITLPVDFVTADKFDENAKTGQATVASGIPAGWMGLDCGTESSKKYAEAVARAKQIVWNGPVGVFEWEAFARGTKSLMDEVVKATSRGCITIIGGGDTATCCAKWNTEDKVSHVSTGGGASLELLEGKVLPGVDALSNV train_WT_idx002753 train +2,6-dimethoxyphenol O=C(O)[C@H](O)COP(=O)(O)O MSLSNKLTLDKLDVKGKRVVMRVDFNVPMKNNQITNNQRIKAAVPSIKFCLDNGAKSVVLMSHLGRPDGVPMPDKYSLEPVAAELKSLLGKDVLFLKDCVGSEVENACANPAAGTVILLENLRFHVEEEGKGKDASGNKVKAEPAKIDAFRASLSKLGDVYVNDAFGTAHRAHSSMVGVNLPQKAGGFLMKKELNYFAKALESPERPFLAILGGAKVADKIQLINNMLDKVNEMIIGGGMAFTFLKVLNNMEIGTSLYDEEGAKIVKDLMAKAEKNGVKITLPVDFVTADKFDENAKTGQATVASGIPAGWMGLDCGTESSKKYAEAVARAKQIVWNGPVGVFEWEAFARGTKSLMDEVVKATSRGCITIIGGGDTATCCAKWNTEDKVSHVSTGGGASLELLEGKVLPGVDALSNV train_WT_idx002754 train +2,6-dimethoxyphenol O=C(OP(=O)(O)O)[C@H](O)COP(=O)(O)O MGFTKKSLDQIDVKDKRVFMRVDFNVPMEKGKITNTKRIDATIPSIQYCLDHGCKAVVLASHLGRPDGHVVPELTLKPVAEKLEEILKHKVIFLNDCVGEEVIKACANPAPGSVILLENVRFHPEEEGSSIVDGKKVKADPEKVKEFREQLTKLGDVYVNDAFGTVHRAHSTMVGVNLSPKVSGFLVKKELGYFAKAFDHINRPYLGILGGAKVADKIPIINNFLEKVDQLIICGGMAYTFLAASKNMKIGKSLFDASKVEMCKELLAKAEAKKVEILLPFDFVACDKFGEDANTQICTLEEGIPEGWEGVDCGPKTSALWREKILAAKTIMWNGPCGVFEIDKFSAGTKALCEAVAAATQAGVLTIVGGGDTPTALKKFGLDKQVSHISTGGGASLELLQGLPLPGVANLDDAE train_WT_idx002756 train +catechol Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MGFTKKSLDQIDVKDKRVFMRVDFNVPMEKGKITNTKRIDATIPSIQYCLDHGCKAVVLASHLGRPDGHVVPELTLKPVAEKLEEILKHKVIFLNDCVGEEVIKACANPAPGSVILLENVRFHPEEEGSSIVDGKKVKADPEKVKEFREQLTKLGDVYVNDAFGTVHRAHSTMVGVNLSPKVSGFLVKKELGYFAKAFDHINRPYLGILGGAKVADKIPIINNFLEKVDQLIICGGMAYTFLAASKNMKIGKSLFDASKVEMCKELLAKAEAKKVEILLPFDFVACDKFGEDANTQICTLEEGIPEGWEGVDCGPKTSALWREKILAAKTIMWNGPCGVFEIDKFSAGTKALCEAVAAATQAGVLTIVGGGDTPTALKKFGLDKQVSHISTGGGASLELLQGLPLPGVANLDDAE train_WT_idx002757 train +catechol Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSLSSKLSVQDLDLKDKRVFIRVDFNVPLDGKKITSNQRIVAALPTIKYVLEHHPRYVVLASHLGRPNGERNEKYSLAPVAKELQSLLGKDVTFLNDCVGPEVEAAVKASAPGSVILLENLRYHIEEEGSRKVDGQKVKASKEDVQKFRHELSSLADVYINDAFGTAHRAHSSMVGFDLPQRAAGFLLEKELKYFGKALENPTRPFLAILGGAKVADKIQLIDNLLDKVDSIIIGGGMAFTFKKVLENTEIGDSIFDKAGAEIVPKLMEKAKAKGVEVVLPVDFIIADAFSADANTKTVTDKEGIPAGWQGLDNGPESRKLFAATVAKAKTIVWNGPPGVFEFEKFAAGTKALLDEVVKSSAAGNTVIIGGGDTATVAKKYGVTDKISHVSTGGGASLELLEGKELPGVAFLSEKK train_WT_idx002759 train +2,6-dimethoxyphenol Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MPMDFQPTSSHSNWVVQKFGGTSVGKFPVQIVDDIVKHYSKPDGPNNNVAVVCSARSSYTKAEGTTSRLLKCCDLASQESEFQDIIEVIRQDHIDNADRFILNPALQAKLVDDTNKELELVKKYLNASKVLGEVSSRTVDLVMSCGEKLSCLFMTALCNDRGCKAKYVDLSHIVPSDFSASALDNSFYTFLVQALKEKLAPFVSAKERIVPVFTGFFGLVPTGLLNGVGRGYTDLCAALIAVAVNADELQVWKEVDGIFTADPRKVPEARLLDSVTPEEASELTYYGSEVIHPFTMEQVIRAKIPIRIKNVQNPLGNGTIIYPDNVAKKGESTPPHPPENLSSSFYEKRKRGATAITTKNDIFVINIHSNKKTLSHGFLAQIFTILDKYKLVVDLISTSEVHVSMALPIPDADSLKSLRQAEEKLRILGSVDITKKLSIVSLVGKHMKQYIGIAGTMFTTLAEEGINIEMISQGANEINISCVINESDSIKALQCIHAKLLSERTNTSNQFEHAIDERLEQLKRLGI train_WT_idx002761 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) C[C@@H](O)[C@H](N)C(=O)O MPMDFQPTSSHSNWVVQKFGGTSVGKFPVQIVDDIVKHYSKPDGPNNNVAVVCSARSSYTKAEGTTSRLLKCCDLASQESEFQDIIEVIRQDHIDNADRFILNPALQAKLVDDTNKELELVKKYLNASKVLGEVSSRTVDLVMSCGEKLSCLFMTALCNDRGCKAKYVDLSHIVPSDFSASALDNSFYTFLVQALKEKLAPFVSAKERIVPVFTGFFGLVPTGLLNGVGRGYTDLCAALIAVAVNADELQVWKEVDGIFTADPRKVPEARLLDSVTPEEASELTYYGSEVIHPFTMEQVIRAKIPIRIKNVQNPLGNGTIIYPDNVAKKGESTPPHPPENLSSSFYEKRKRGATAITTKNDIFVINIHSNKKTLSHGFLAQIFTILDKYKLVVDLISTSEVHVSMALPIPDADSLKSLRQAEEKLRILGSVDITKKLSIVSLVGKHMKQYIGIAGTMFTTLAEEGINIEMISQGANEINISCVINESDSIKALQCIHAKLLSERTNTSNQFEHAIDERLEQLKRLGI train_WT_idx002762 train +guaiacol N[C@@H](CC(=O)O)C(=O)O MRVLKFGGTSVANAERFLRVADILESNARQGQVATVLSAPAKITNHLVAMIEKTISGQDALPNISDAERIFAELLTGLAAAQPGFPLAQLKTFVDQEFAQIKHVLHGISLLGQCPDSINAALICRGEKMSIAIMAGVLEARGHNVTVIDPVEKLLAVGHYLESTVDIAESTRRIAASRIPADHMVLMAGFTAGNEKGELVVLGRNGSDYSAAVLAACLRADCCEIWTDVDGVYTCDPRQVPDARLLKSMSYQEAMELSYFGAKVLHPRTITPIAQFQIPCLIKNTGNPQAPGTLIGASRDEDELPVKGISNLNNMAMFSVSGPGMKGMVGMAARVFAAMSRARISVVLITQSSSEYSISFCVPQSDCVRAERAMQEEFYLELKEGLLEPLAVTERLAIISVVGDGMRTLRGISAKFFAALARANINIVAIAQGSSERSISVVVNNDDATTGVRVTHQMLFNTDQVIEVFVIGVGGVGGALLEQLKRQQSWLKNKHIDLRVCGVANSKALLTNVHGLNLENWQEELAQAKEPFNLGRLIRLVKEYHLLNPVIVDCTSSQAVADQYADFLREGFHVVTPNKKANTSSMDYYHQLRYAAEKSRRKFLYDTNVGAGLPVIENLQNLLNAGDELMKFSGILSGSLSYIFGKLDEGMSFSEATTLAREMGYTEPDPRDDLSGMDVARKLLILARETGRELELADIEIEPVLPAEFNAEGDVAAFMANLSQLDDLFAARVAKARDEGKVLRYVGNIDEDGVCRVKIAEVDGNDPLFKVKNGENALAFYSHYYQPLPLVLRGYGAGNDVTAAGVFADLLRTLSWKLGV train_WT_idx002763 train +2,6-dimethoxyphenol N[C@@H](CC(=O)O)C(=O)O MSEIVVSKFGGTSVADFDAMNRSADIVLSDANVRLVVLSASAGITNLLVALAEGLEPGERFEKLDAIRNIQFAILERLRYPNVIREEIERLLENITVLAEAAALATSPALTDELVSHGELMSTLLFVEILRERDVQAQWFDVRKVMRTNDRFGRAEPDIAALAELAALQLLPRLNEGLVITQGFIGSENKGRTTTLGRGGSDYTAALLAEALHASRVDIWTDVPGIYTTDPRVVSAAKRIDEIAFAEAAEMATFGAKVLHPATLLPAVRSDIPVFVGSSKDPRAGGTLVCNKTENPPLFRALALRRNQTLLTLHSLNMLHSRGFLAEVFGILARHNISVDLITTSEVSVALTLDTTGSTSTGDTLLTQSLLMELSALCRVEVEEGLALVALIGNDLSKACGVGKEVFGVLEPFNIRMICYGASSHNLCFLVPGEDAEQVVQKLHSNLFE train_WT_idx002764 train +catechol N[C@@H](CC(=O)O)C(=O)O MATLKPSFTVSPPNSNPIRFGSFPPQCFLRVPKPRRLILPRFRKTTGGGGGLIRCELPDFHLSATATTVSGVSTVNLVDQVQIPKGEMWSVHKFGGTCVGNSQRIRNVAEVIINDNSERKLVVVSAMSKVTDMMYDLIRKAQSRDDSYLSALEAVLEKHRLTARDLLDGDDLASFLSHLHNDISNLKAMLRAIYIAGHASESFSDFVAGHGELWSAQMLSYVVRKTGLECKWMDTRDVLIVNPTSSNQVDPDFGESEKRLDKWFSLNPSKIIIATGFIASTPQNIPTTLKRDGSDFSAAIMGALLRARQVTIWTDVDGVYSADPRKVNEAVILQTLSYQEAWEMSYFGANVLHPRTIIPVMRYNIPIVIRNIFNLSAPGTIICQPPEDDYDLKLTTPVKGFATIDNLALINVEGTGMAGVPGTASDIFGCVKDVGANVIMISQASSEHSVCFAVPEKEVNAVSEALRSRFSEALQAGRLSQIEVIPNCSILAAVGQKMASTPGVSCTLFSALAKANINVRAISQGCSEYNVTVVIKREDSVKALRAVHSRFFLSRTTLAMGIVGPGLIGATLLDQLRDQAAVLKQEFNIDLRVLGITGSKKMLLSDIGIDLSRWRELLNEKGTEADLDKFTQQVHGNHFIPNSVVVDCTADSAIASRYYDWLRKGIHVITPNKKANSGPLDQYLKLRDLQRKSYTHYFYEATVGAGLPIISTLRGLLETGDKILRIEGICSGTLSYLFNNFVGDRSFSEVVTEAKNAGFTEPDPRDDLSGTDVARKVIILARESGLKLDLADLPIRSLVPEPLKGCTSVEEFMEKLPQYDGDLAKERLDAENSGEVLRYVGVVDAVNQKGTVELRRYKKEHPFAQLAGSDNIIAFTTTRYKDHPLIVRGPGAGAQVTAGGIFSDILRLASYLGAPS train_WT_idx002765 train +2,6-dimethoxyphenol N[C@@H](CC(=O)O)C(=O)O MPVVSLAKVVTSPAVAGDLAVRVPFIYGKRLVSNRVSFGKLRRRSCIGQCVRSELQSPRVLGSVTDLALDNSVENGHLPKGDSWAVHKFGGTCVGNSERIKDVAAVVVKDDSERKLVVVSAMSKVTDMMYDLIHRAESRDDSYLSALSGVLEKHRATAVDLLDGDELSSFLARLNDDINNLKAMLRAIYIAGHATESFSDFVVGHGELWSAQMLAAVVRKSGLDCTWMDARDVLVVIPTSSNQVDPDFVESEKRLEKWFTQNSAKIIIATGFIASTPQNIPTTLKRDGSDFSAAIMSALFRSHQLTIWTDVDGVYSADPRKVSEAVVLKTLSYQEAWEMSYFGANVLHPRTIIPVMKYDIPIVIRNIFNLSAPGTMICRQIDDEDGFKLDAPVKGFATIDNLALVNVEGTGMAGVPGTASAIFSAVKEVGANVIMISQASSEHSVCFAVPEKEVKAVSEALNSRFRQALAGGRLSQIEIIPNCSILAAVGQKMASTPGVSATFFNALAKANINIRAIAQGCSEFNITVVVKREDCIRALRAVHSRFYLSRTTLAVGIIGPGLIGGTLLDQIRDQAAVLKEEFKIDLRVIGITGSSKMLMSESGIDLSRWRELMKEEGEKADMEKFTQYVKGNHFIPNSVMVDCTADADIASCYYDWLLRGIHVVTPNKKANSGPLDQYLKIRDLQRKSYTHYFYEATVGAGLPIISTLRGLLETGDKILRIEGIFSGTLSYLFNNFVGTRSFSEVVAEAKQAGFTEPDPRDDLSGTDVARKVTILARESGLKLDLEGLPVQNLVPKPLQACASAEEFMEKLPQFDEELSKQREEAEAAGEVLRYVGVVDAVEKKGTVELKRYKKDHPFAQLSGADNIIAFTTKRYKEQPLIVRGPGAGAQVTAGGIFSDILRLAFYLGAPS train_WT_idx002766 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) N[C@@H](CC(=O)O)C(=O)O MAATRVRCCHSNAAFTRLPLTRHRNSPTLPISLNRVDFPTLKKLSLPIGDGSSIRKVSGSGSRNIVRAVLEEKKTEAITEVDEKGITCVMKFGGSSVASAERMKEVADLILTFPEESPVIVLSAMGKTTNNLLLAGEKAVSCGVSNASEIEELSIIKELHIRTVKELNIDPSVILTYLEELEQLLKGIAMMKELTLRTRDYLVSFGECLSTRIFAAYLNTIGVKARQYDAFEIGFITTDDFTNGDILEATYPAVAKRLYDDWMHDPAVPIVTGFLGKGWKTGAVTTLGRGGSDLTATTIGKALGLKEIQVWKDVDGVLTCDPTIYKRATPVPYLTFDEAAELAYFGAQVLHPQSMRPAREGEIPVRVKNSYNPKAPGTIITKTRDMTKSILTSIVLKRNVTMLDIASTRMLGQVGFLAKVFSIFEELGISVDVVATSEVSISLTLDPSKLWSRELIQQELDHVVEELEKIAVVNLLKGRAIISLIGNVQHSSLILERAFHVLYTKGVNVQMISQGASKVNISFIVNEAEAEGCVQALHKSFFESGDLSELLIQPRLGNGSPVRTLQVEN train_WT_idx002767 train +2,6-dimethoxyphenol Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSEIVVSKFGGTSVADFDAMNRSADIVLSDANVRLVVLSASAGITNLLVALAEGLEPGERFEKLDAIRNIQFAILERLRYPNVIREEIERLLENITVLAEAAALATSPALTDELVSHGELMSTLLFVEILRERDVQAQWFDVRKVMRTNDRFGRAEPDIAALAELAALQLLPRLNEGLVITQGFIGSENKGRTTTLGRGGSDYTAALLAEALHASRVDIWTDVPGIYTTDPRVVSAAKRIDEIAFAEAAEMATFGAKVLHPATLLPAVRSDIPVFVGSSKDPRAGGTLVCNKTENPPLFRALALRRNQTLLTLHSLNMLHSRGFLAEVFGILARHNISVDLITTSEVSVALTLDTTGSTSTGDTLLTQSLLMELSALCRVEVEEGLALVALIGNDLSKACGVGKEVFGVLEPFNIRMICYGASSHNLCFLVPGEDAEQVVQKLHSNLFE train_WT_idx002768 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) CN(CC(=O)O)C(=N)N MPFGNTHNKFKLNYKPEEEYPDLSKHNNHMAKVLTLELYKKLRDKETPSGFTVDDVIQTGVDNPGHPFIMTVGCVAGDEESYEVFKELFDPIISDRHGGYKPTDKHKTDLNHENLKGGDDLDPNYVLSSRVRTGRSIKGYTLPPHCSRGERRAVEKLSVEALNSLTGEFKGKYYPLKSMTEKEQQQLIDDHFLFDKPVSPLLLASGMARDWPDARGIWHNDNKSFLVWVNEEDHLRVISMEKGGNMKEVFRRFCVGLQKIEEIFKKAGHPFMWNQHLGYVLTCPSNLGTGLRGGVHVKLAHLSKHPKFEEILTRLRLQKRGTGGVDTAAVGSVFDVSNADRLGSSEVEQVQLVVDGVKLMVEMEKKLEKGQSIDDMIPAQK train_WT_idx002771 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) CN(CC(=O)O)C(=N)NP(=O)(O)O MPFGNTHNKFKLNYKPEEEYPDLSKHNNHMAKVLTLELYKKLRDKETPSGFTVDDVIQTGVDNPGHPFIMTVGCVAGDEESYEVFKELFDPIISDRHGGYKPTDKHKTDLNHENLKGGDDLDPNYVLSSRVRTGRSIKGYTLPPHCSRGERRAVEKLSVEALNSLTGEFKGKYYPLKSMTEKEQQQLIDDHFLFDKPVSPLLLASGMARDWPDARGIWHNDNKSFLVWVNEEDHLRVISMEKGGNMKEVFRRFCVGLQKIEEIFKKAGHPFMWNQHLGYVLTCPSNLGTGLRGGVHVKLAHLSKHPKFEEILTRLRLQKRGTGGVDTAAVGSVFDVSNADRLGSSEVEQVQLVVDGVKLMVEMEKKLEKGQSIDDMIPAQK train_WT_idx002772 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=C([O-])C(=O)[O-] MISGILASPGIAFGKALLLKEDEIVIDRKKISADQVDQEVERFLSGRAKASAQLETIKTKAGETFGEEKEAIFEGHIMLLEDEELEQEIIALIKDKHMTADAAAHEVIEGQASALEELDDEYLKERAADVRDIGKRLLRNILGLKIIDLSAIQDEVILVAADLTPSETAQLNLKKVLGFITDAGGRTSHTSIMARSLELPAIVGTGSVTSQVKNDDYLILDAVNNQVYVNPTNEVIDKMRAVQEQVASEKAELAKLKDLPAITLDGHQVEVCANIGTVRDVEGAERNGAEGVGLYRTEFLFMDRDALPTEEEQFAAYKAVAEACGSQAVIVRTMDIGGDKELPYMNFPKEENPFLGWRAIRIAMDRREILRDQLRAILRASAFGKLRIMFPMIISVEEVRALRKEIEIYKQELRDEGKAFDESIEIGVMVETPAAATIARHLAKEVDFFSIGTNDLTQYTLAVDRGNDMISHLYQPMSPSVLNLIKQVIDASHAEGKWTGMCGELAGDERATLLLLGMGLDEFSMSAISIPRIKKIIRNTNFEDAKVLAEQALAQPTTDELMTLVNKFIEEKTIC train_WT_idx002773 train +syringaldazine C=C(OP(=O)(O)O)C(=O)O MISGILASPGIAFGKALLLKEDEIVIDRKKISADQVDQEVERFLSGRAKASAQLETIKTKAGETFGEEKEAIFEGHIMLLEDEELEQEIIALIKDKHMTADAAAHEVIEGQASALEELDDEYLKERAADVRDIGKRLLRNILGLKIIDLSAIQDEVILVAADLTPSETAQLNLKKVLGFITDAGGRTSHTSIMARSLELPAIVGTGSVTSQVKNDDYLILDAVNNQVYVNPTNEVIDKMRAVQEQVASEKAELAKLKDLPAITLDGHQVEVCANIGTVRDVEGAERNGAEGVGLYRTEFLFMDRDALPTEEEQFAAYKAVAEACGSQAVIVRTMDIGGDKELPYMNFPKEENPFLGWRAIRIAMDRREILRDQLRAILRASAFGKLRIMFPMIISVEEVRALRKEIEIYKQELRDEGKAFDESIEIGVMVETPAAATIARHLAKEVDFFSIGTNDLTQYTLAVDRGNDMISHLYQPMSPSVLNLIKQVIDASHAEGKWTGMCGELAGDERATLLLLGMGLDEFSMSAISIPRIKKIIRNTNFEDAKVLAEQALAQPTTDELMTLVNKFIEEKTIC train_WT_idx002774 train +syringaldazine N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 MGQEKLYIEKELSWLSFNERVLQEAADKSNPLIERMRFLGIYSNNLDEFYKVRFAELKRRIIISEEQGSNSHSRHLLGKIQSRVLKADQEFDGLYNELLLEMARNQIFLINERQLSVNQQNWLRHYFKQYLRQHITPILINPDTDLVQFLKDDYTYLAVEIIRGDTIRYALLEIPSDKVPRFVNLPPEAPRRRKPMILLDNILRYCLDDIFKGFFDYDALNAYSMKMTRDAEYDLVHEMEASLMELMSSSLKQRLTAEPVRFVYQRDMPNALVEVLREKLTISRYDSIVPGGRYHNFKDFINFPNVGKANLVNKPLPRLRHIWFDKAQFRNGFDAIRERDVLLYYPYHTFEHVLELLRQASFDPSVLAIKINIYRVAKDSRIIDSMIHAAHNGKKVTVVVELQARFDEEANIHWAKRLTEAGVHVIFSAPGLKIHAKLFLISRKENGEVVRYAHIGTGNFNEKTARLYTDYSLLTADARITNEVRRVFNFIENPYRPVTFDYLMVSPQNSRRLLYEMVDREIANAQQGLPSGITLKLNNLVDKGLVDRLYAASSSGVPVNLLVRGMCSLIPNLEGISDNIRAISIVDRYLEHDRVYIFENGGDKKVYLSSADWMTRNIDYRIEVATPLLDPRLKQRVLDIIDILFSDTVKARYIDKELSNRYVPRGNRRKVRAQLAIYDYIKSLEQPE train_WT_idx002775 train +syringaldazine O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O MKPLVVFVLGGPGAGKGTQCARIVEKYGYTHLSAGELLRDERKNPDSQYGELIEKYIKEGKIVPVEITISLLKREMDQTMAANAQKNKFLIDGFPRNQDNLQGWNKTMDGKADVSFVLFFDCNNEICIERCLERGKSSGRSDDNRESLEKRIQTYLQSTKPIIDLYEEMGKVKKIDASKSVDEVFDEVVQIFDKEG train_WT_idx002776 train +syringaldazine Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MMEKSKPNVVFVLGGPGSGKGTQCANIVRDFGWVHLSAGDLLRQEQQSGSKDGEMIATMIKNGEIVPSIVTVKLLKNAIDANQGKNFLVDGFPRNEENNNSWEENMKDFVDTKFVLFFDCPEEVMTQRLLKRGESSGRSDDNIESIKKRFNTFNVQTKLVIDHYNKFDKVKIIPANRDVNEVYNDVENLFKSMGF train_WT_idx002777 train +syringaldazine N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1 MKPLVVFVLGGPGAGKGTQCARIVEKYGYTHLSAGELLRDERKNPDSQYGELIEKYIKEGKIVPVEITISLLKREMDQTMAANAQKNKFLIDGFPRNQDNLQGWNKTMDGKADVSFVLFFDCNNEICIERCLERGKSSGRSDDNRESLEKRIQTYLQSTKPIIDLYEEMGKVKKIDASKSVDEVFDEVVQIFDKEG train_WT_idx002778 train +2,6-dimethoxyphenol N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]2O)c(O)n1 MKPLVVFVLGGPGAGKGTQCARIVEKYGYTHLSAGELLRDERKNPDSQYGELIEKYIKEGKIVPVEITISLLKREMDQTMAANAQKNKFLIDGFPRNQDNLQGWNKTMDGKADVSFVLFFDCNNEICIERCLERGKSSGRSDDNRESLEKRIQTYLQSTKPIIDLYEEMGKVKKIDASKSVDEVFDEVVQIFDKEG train_WT_idx002779 train +2,6-dimethoxyphenol N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(O)n1 MMEKSKPNVVFVLGGPGSGKGTQCANIVRDFGWVHLSAGDLLRQEQQSGSKDGEMIATMIKNGEIVPSIVTVKLLKNAIDANQGKNFLVDGFPRNEENNNSWEENMKDFVDTKFVLFFDCPEEVMTQRLLKRGESSGRSDDNIESIKKRFNTFNVQTKLVIDHYNKFDKVKIIPANRDVNEVYNDVENLFKSMGF train_WT_idx002780 train +2,6-dimethoxyphenol O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O MKMANPKYKRILIKLSGEALAGERGVGIDIQTVQTIAKEIQEVHSLGIEIALVIGGGNLWRGEPAAEAGMDRVQADYTGMLGTVMNALVMADSLQQVGVDTRVQTAIAMQQVAEPYVRGRALRHLEKGRIVIFGAGIGSPYFSTDTTAALRAAEIEADAILMAKNGVDGVYNADPKKDKTAVKFEELTHRDVINKGLRIMDSTASTLSMDNDIDLVVFNMNQPGNIKRVVFGENIGTTVSNNIEEKE train_WT_idx002781 train +2,6-dimethoxyphenol Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MKMANPKYKRILIKLSGEALAGERGVGIDIQTVQTIAKEIQEVHSLGIEIALVIGGGNLWRGEPAAEAGMDRVQADYTGMLGTVMNALVMADSLQQVGVDTRVQTAIAMQQVAEPYVRGRALRHLEKGRIVIFGAGIGSPYFSTDTTAALRAAEIEADAILMAKNGVDGVYNADPKKDKTAVKFEELTHRDVINKGLRIMDSTASTLSMDNDIDLVVFNMNQPGNIKRVVFGENIGTTVSNNIEEKE train_WT_idx002782 train +2,6-dimethoxyphenol N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1 MTAIAPVITIDGPSGAGKGTLCKAMAEALQWHLLDSGAIYRVLALAALHHHVDVASEDALVPLASHLDVRFVSTNGNLEVILEGEDVSGEIRTQEVANAASQVAAFPRVREALLRRQRAFRELPGLIADGRDMGTVVFPDAPVKIFLDASSEERAHRRMLQLQEKGFSVNFERLLAEIKERDDRDRNRAVAPLVPAADALVLDSTTLSIEQVIEKALQYARQKLALA train_WT_idx002783 train +2,6-dimethoxyphenol Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MTAIAPVITIDGPSGAGKGTLCKAMAEALQWHLLDSGAIYRVLALAALHHHVDVASEDALVPLASHLDVRFVSTNGNLEVILEGEDVSGEIRTQEVANAASQVAAFPRVREALLRRQRAFRELPGLIADGRDMGTVVFPDAPVKIFLDASSEERAHRRMLQLQEKGFSVNFERLLAEIKERDDRDRNRAVAPLVPAADALVLDSTTLSIEQVIEKALQYARQKLALA train_WT_idx002784 train +2,6-dimethoxyphenol O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O MTAIAPVITIDGPSGAGKGTLCKAMAEALQWHLLDSGAIYRVLALAALHHHVDVASEDALVPLASHLDVRFVSTNGNLEVILEGEDVSGEIRTQEVANAASQVAAFPRVREALLRRQRAFRELPGLIADGRDMGTVVFPDAPVKIFLDASSEERAHRRMLQLQEKGFSVNFERLLAEIKERDDRDRNRAVAPLVPAADALVLDSTTLSIEQVIEKALQYARQKLALA train_WT_idx002785 train +2,6-dimethoxyphenol N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(O)n1 MSRLSAAVVAIDGPAGTGKSSVSRRLARELGARFLDTGAMYRIVTLAVLRAGADPSDIAAVETIASTVQMSLGYDPDGDSCYLAGEDVSVEIRGDAVTRAVSAVSSVPAVRTRLVELQRTMAEGPGSIVVEGRDIGTVVFPDAPVKIFLTASAETRARRRNAQNVAAGLADDYDGVLADVRRRDHLDSTRAVSPLQAAGDAVIVDTSDMTEAEVVAHLLELVTRRSEAVR train_WT_idx002787 train +2,6-dimethoxyphenol Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSRLSAAVVAIDGPAGTGKSSVSRRLARELGARFLDTGAMYRIVTLAVLRAGADPSDIAAVETIASTVQMSLGYDPDGDSCYLAGEDVSVEIRGDAVTRAVSAVSSVPAVRTRLVELQRTMAEGPGSIVVEGRDIGTVVFPDAPVKIFLTASAETRARRRNAQNVAAGLADDYDGVLADVRRRDHLDSTRAVSPLQAAGDAVIVDTSDMTEAEVVAHLLELVTRRSEAVR train_WT_idx002788 train +syringaldazine Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O MEEKLKKTKIIFVVGGPGSGKGTQCEKIVQKYGYTHLSTGDLLRSEVSSGSARGKKLSEIMEKGQLVPLETVLDMLRDAMVAKVNTSKGFLIDGYPREVQQGEEFERRIGQPTLLLYVDAGPETMTQRLLKRGETSGRVDDNEETIKKRLETYYKATEPVIAFYEKRGIVRKVNAEGSVDSVFSQVCTHLDALK train_WT_idx002791 train +syringaldazine Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O MEEKLKKAKIIFVVGGPGSGKGTQCEKIVHKYGYTHLSTGDLLRAEVSSGSARGKKLSEIMEKGQLVPLETVLDMLRDAMVAKADTSKGFLIDGYPRQVQQGEEFERRIAQPTLLLYVDAGPETMQKRLLKRGETSGRVDDNEETIKKRLETYYKATEPVIAFYEKRGIVRKVNAEGSVDNVFSQVCTHLDALK train_WT_idx002792 train +syringaldazine Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O MNLVLMGLPGAGKGTQGERIVEDYGIPHISTGDMFRAAMKEETPLGLEAKSYIDKGELVPDEVTIGIVKERLGKDDCERGFLLDGFPRTVAQAEALEEILEEYGKPIDYVINIEVDKDVLMERLTGRRICSVCGTTYHLVFNPPKTPGICDKDGGELYQRADDNEETVSKRLEVNMKQTQPLLDFYSEKGYLANVNGQQDIQDVYADVKDLLGGLKK train_WT_idx002793 train +syringaldazine Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MNLVLMGLPGAGKGTQGERIVEDYGIPHISTGDMFRAAMKEETPLGLEAKSYIDKGELVPDEVTIGIVKERLGKDDCERGFLLDGFPRTVAQAEALEEILEEYGKPIDYVINIEVDKDVLMERLTGRRICSVCGTTYHLVFNPPKTPGICDKDGGELYQRADDNEETVSKRLEVNMKQTQPLLDFYSEKGYLANVNGQQDIQDVYADVKDLLGGLKK train_WT_idx002794 train +syringaldazine Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O MATGGAAADLEDVQTVDLMSELLRRLKCSQKPDKRLIFIGPPGSGKGTQSPVVKDEYCLCHLSTGDMLRAAVASKTPLGVKAKEAMEKGELVSDDLVVGIIDEAMNKPKCQKGFILDGFPRTVTQAEKLDEMLKRRGTEIDKVLNFAIDDAILEERITGRWIHPSSGRSYHTKFAPPKTPGVDDITGEPLIQRKDDNADVLKSRLAAFHSQTQPVIDYYAKKAVLTNIQAEKAPQEVTSEVKKALS train_WT_idx002795 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MTAQRSTTNPVLEPLVAVHREIYPKADLSILQRAYEVADQRHASQLRQSGDPYITHPLAVANILAELGMDTTTLVAALLHDTVEDTGYTLEALTEEFGEEVGHLVDGVTKLDRVVLGSAAEGETIRKMITAMARDPRVLVIKVADRLHNMRTMRFLPPEKQARKARETLEVIAPLAHRLGMASVKWELEDLSFAILHPKKYEEIVRLVAGRAPSRDTYLAKVRAEIVNTLTASKIKATVEGRPKHYWSIYQKMIVKGRDFDDIHDLVGVRILCDEIRDCYAAVGVVHSLWQPMAGRFKDYIAQPRYGVYQSLHTTVVGPEGKPLEVQIRTRDMHRTAEYGIAAHWRYKEAKGRNGVLHPHAAAEIDDMAWMRQLLDWQREAADPGEFLESLRYDLAVQEIFVFTPKGDVITLPTGSTPVDFAYAVHTEVGHRCIGARVNGRLVALERKLENGEVVEVFTSKAPNAGPSRDWQQFVVSPRAKTKIRQWFAKERREEALETGKDAMAREVRRGGLPLQRLVNGESMAAVARELHYADVSALYTAIGEGHVSAKHVVQRLLAELGGIDQAEEELAERSTPATMPRRPRSTDDVGVSVPGAPGVLTKLAKCCTPVPGDVIMGFVTRGGGVSVHRTDCTNAASLQQQAERIIEVLWAPSPSSVFLVAIQVEALDRHRLLSDVTRALADEKVNILSASVTTSGDRVAISRFTFEMGDPKHLGHLLNAVRNVEGVYDVYRVTSAA train_WT_idx002797 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 MTAQRSTTNPVLEPLVAVHREIYPKADLSILQRAYEVADQRHASQLRQSGDPYITHPLAVANILAELGMDTTTLVAALLHDTVEDTGYTLEALTEEFGEEVGHLVDGVTKLDRVVLGSAAEGETIRKMITAMARDPRVLVIKVADRLHNMRTMRFLPPEKQARKARETLEVIAPLAHRLGMASVKWELEDLSFAILHPKKYEEIVRLVAGRAPSRDTYLAKVRAEIVNTLTASKIKATVEGRPKHYWSIYQKMIVKGRDFDDIHDLVGVRILCDEIRDCYAAVGVVHSLWQPMAGRFKDYIAQPRYGVYQSLHTTVVGPEGKPLEVQIRTRDMHRTAEYGIAAHWRYKEAKGRNGVLHPHAAAEIDDMAWMRQLLDWQREAADPGEFLESLRYDLAVQEIFVFTPKGDVITLPTGSTPVDFAYAVHTEVGHRCIGARVNGRLVALERKLENGEVVEVFTSKAPNAGPSRDWQQFVVSPRAKTKIRQWFAKERREEALETGKDAMAREVRRGGLPLQRLVNGESMAAVARELHYADVSALYTAIGEGHVSAKHVVQRLLAELGGIDQAEEELAERSTPATMPRRPRSTDDVGVSVPGAPGVLTKLAKCCTPVPGDVIMGFVTRGGGVSVHRTDCTNAASLQQQAERIIEVLWAPSPSSVFLVAIQVEALDRHRLLSDVTRALADEKVNILSASVTTSGDRVAISRFTFEMGDPKHLGHLLNAVRNVEGVYDVYRVTSAA train_WT_idx002798 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5ccc(O)nc5=O)O[C@@H]4COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4CO[P+](=O)O)[C@@H](O)[C@H]3O)c2[nH]1 MTAQRSTTNPVLEPLVAVHREIYPKADLSILQRAYEVADQRHASQLRQSGDPYITHPLAVANILAELGMDTTTLVAALLHDTVEDTGYTLEALTEEFGEEVGHLVDGVTKLDRVVLGSAAEGETIRKMITAMARDPRVLVIKVADRLHNMRTMRFLPPEKQARKARETLEVIAPLAHRLGMASVKWELEDLSFAILHPKKYEEIVRLVAGRAPSRDTYLAKVRAEIVNTLTASKIKATVEGRPKHYWSIYQKMIVKGRDFDDIHDLVGVRILCDEIRDCYAAVGVVHSLWQPMAGRFKDYIAQPRYGVYQSLHTTVVGPEGKPLEVQIRTRDMHRTAEYGIAAHWRYKEAKGRNGVLHPHAAAEIDDMAWMRQLLDWQREAADPGEFLESLRYDLAVQEIFVFTPKGDVITLPTGSTPVDFAYAVHTEVGHRCIGARVNGRLVALERKLENGEVVEVFTSKAPNAGPSRDWQQFVVSPRAKTKIRQWFAKERREEALETGKDAMAREVRRGGLPLQRLVNGESMAAVARELHYADVSALYTAIGEGHVSAKHVVQRLLAELGGIDQAEEELAERSTPATMPRRPRSTDDVGVSVPGAPGVLTKLAKCCTPVPGDVIMGFVTRGGGVSVHRTDCTNAASLQQQAERIIEVLWAPSPSSVFLVAIQVEALDRHRLLSDVTRALADEKVNILSASVTTSGDRVAISRFTFEMGDPKHLGHLLNAVRNVEGVYDVYRVTSAA train_WT_idx002799 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 MKSRIPVVLLACGSFNPITNMHLRMFEVARDHLHQTGMYQVIQGIISPVNDTYGKKDLAASHHRVAMARLALQTSDWIRVDPWESEQAQWMETVKVLRHHHSKLLRSPPQMEGPDHGKALFSTPAAVPELKLLCGADVLKTFQTPNLWKDAHIQEIVEKFGLVCVGRVGHDPKGYIAESPILRMHQHNIHLAKEPVQNEISATYIRRALGQGQSVKYLIPDAVITYIKDHGLYTKGSTWKGKSTQSTEGKTS train_WT_idx002801 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MTETTKTHVILLACGSFNPITKGHIQMFERARDYLHKTGRFIVIGGIVSPVHDSYGKQGLVSSRHRLIMCQLAVQNSDWIRVDPWECYQDTWQTTCSVLEHHRDLMKRVTGCILSNVNTPSMTPVIGQPQNETPQPIYQNSNVATKPTAAKILGKVGESLSRICCVRPPVERFTFVDENANLGTVMRYEEIELRILLLCGSDLLESFCIPGLWNEADMEVIVGDFGIVVVPRDAADTDRIMNHSSILRKYKNNIMVVKDDINHPMSVVSSTKSRLALQHGDGHVVDYLSQPVIDYILKSQLYINASG train_WT_idx002802 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c1 MTETTKTHVILLACGSFNPITKGHIQMFERARDYLHKTGRFIVIGGIVSPVHDSYGKQGLVSSRHRLIMCQLAVQNSDWIRVDPWECYQDTWQTTCSVLEHHRDLMKRVTGCILSNVNTPSMTPVIGQPQNETPQPIYQNSNVATKPTAAKILGKVGESLSRICCVRPPVERFTFVDENANLGTVMRYEEIELRILLLCGSDLLESFCIPGLWNEADMEVIVGDFGIVVVPRDAADTDRIMNHSSILRKYKNNIMVVKDDINHPMSVVSSTKSRLALQHGDGHVVDYLSQPVIDYILKSQLYINASG train_WT_idx002803 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MENSEKTEVVLLACGSFNPITNMHLRLFELAKDYMNGTGRYTVVKGIISPVGDAYKKKGLIPAYHRVIMAELATKNSKWVEVDTWESLQKEWKETLKVLRHHQEKLEASDCDHQQNSPTLERPGRKRKWTETQDSSQKKSLEPKTKAVPKVKLLCGADLLESFAVPNLWKSEDITQIVANYGLICVTRAGNDAQKFIYESDVLWKHRSNIHVVNEWIANDISSTKIRRALRRGQSIRYLVPDLVQEYIEKHNLYSSESEDRNAGVILAPLQRNTAEAKT train_WT_idx002804 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c1 MENSEKTEVVLLACGSFNPITNMHLRLFELAKDYMNGTGRYTVVKGIISPVGDAYKKKGLIPAYHRVIMAELATKNSKWVEVDTWESLQKEWKETLKVLRHHQEKLEASDCDHQQNSPTLERPGRKRKWTETQDSSQKKSLEPKTKAVPKVKLLCGADLLESFAVPNLWKSEDITQIVANYGLICVTRAGNDAQKFIYESDVLWKHRSNIHVVNEWIANDISSTKIRRALRRGQSIRYLVPDLVQEYIEKHNLYSSESEDRNAGVILAPLQRNTAEAKT train_WT_idx002805 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1 MTETTKTHVILLACGSFNPITKGHIQMFERARDYLHKTGRFIVIGGIVSPVHDSYGKQGLVSSRHRLIMCQLAVQNSDWIRVDPWECYQDTWQTTCSVLEHHRDLMKRVTGCILSNVNTPSMTPVIGQPQNETPQPIYQNSNVATKPTAAKILGKVGESLSRICCVRPPVERFTFVDENANLGTVMRYEEIELRILLLCGSDLLESFCIPGLWNEADMEVIVGDFGIVVVPRDAADTDRIMNHSSILRKYKNNIMVVKDDINHPMSVVSSTKSRLALQHGDGHVVDYLSQPVIDYILKSQLYINASG train_WT_idx002806 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MKSRIPVVLLACGSFNPITNMHLRMFEVARDHLHQTGMYQVIQGIISPVNDTYGKKDLAASHHRVAMARLALQTSDWIRVDPWESEQAQWMETVKVLRHHHSKLLRSPPQMEGPDHGKALFSTPAAVPELKLLCGADVLKTFQTPNLWKDAHIQEIVEKFGLVCVGRVGHDPKGYIAESPILRMHQHNIHLAKEPVQNEISATYIRRALGQGQSVKYLIPDAVITYIKDHGLYTKGSTWKGKSTQSTEGKTS train_WT_idx002807 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=P([O-])([O-])OP(=O)([O-])[O-] MKSRIPVVLLACGSFNPITNMHLRMFEVARDHLHQTGMYQVIQGIISPVNDTYGKKDLAASHHRVAMARLALQTSDWIRVDPWESEQAQWMETVKVLRHHHSKLLRSPPQMEGPDHGKALFSTPAAVPELKLLCGADVLKTFQTPNLWKDAHIQEIVEKFGLVCVGRVGHDPKGYIAESPILRMHQHNIHLAKEPVQNEISATYIRRALGQGQSVKYLIPDAVITYIKDHGLYTKGSTWKGKSTQSTEGKTS train_WT_idx002809 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=P([O-])([O-])OP(=O)([O-])[O-] MTETTKTHVILLACGSFNPITKGHIQMFERARDYLHKTGRFIVIGGIVSPVHDSYGKQGLVSSRHRLIMCQLAVQNSDWIRVDPWECYQDTWQTTCSVLEHHRDLMKRVTGCILSNVNTPSMTPVIGQPQNETPQPIYQNSNVATKPTAAKILGKVGESLSRICCVRPPVERFTFVDENANLGTVMRYEEIELRILLLCGSDLLESFCIPGLWNEADMEVIVGDFGIVVVPRDAADTDRIMNHSSILRKYKNNIMVVKDDINHPMSVVSSTKSRLALQHGDGHVVDYLSQPVIDYILKSQLYINASG train_WT_idx002810 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=P([O-])([O-])OP(=O)([O-])[O-] MENSEKTEVVLLACGSFNPITNMHLRLFELAKDYMNGTGRYTVVKGIISPVGDAYKKKGLIPAYHRVIMAELATKNSKWVEVDTWESLQKEWKETLKVLRHHQEKLEASDCDHQQNSPTLERPGRKRKWTETQDSSQKKSLEPKTKAVPKVKLLCGADLLESFAVPNLWKSEDITQIVANYGLICVTRAGNDAQKFIYESDVLWKHRSNIHVVNEWIANDISSTKIRRALRRGQSIRYLVPDLVQEYIEKHNLYSSESEDRNAGVILAPLQRNTAEAKT train_WT_idx002811 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c1 MGFTTGREFHPALRMRAKYNAKYLGTKSEREKYFHLAYNKHTQFLRYQEQIMSKTKEKKVGVIFGKFYPVHTGHINMIYEAFSKVDELHVIVCSDTVRDLKLFYDSKMKRMPTVQDRLRWMQQIFKYQKNQIFIHHLVEDGIPSYPNGWQSWSEAVKTLFHEKHFEPSIVFSSEPQDKAPYEKYLGLEVSLVDPDRTFFNVSATKIRTTPFQYWKFIPKEARPFFAKTVAILGGESSGKSVLVNKLAAVFNTTSAWEYGREFVFEKLGGDEQAMQYSDYPQMALGHQRYIDYAVRHSHKIAFIDTDFITTQAFCIQYEGKAHPFLDSMIKEYPFDVTILLKNNTEWVDDGLRSLGSQKQRQQFQQLLKKLLDKYKVPYIEIESPSYLDRYNQVKAVIEKVLNEEEISELQNTTFPIKGTSQ train_WT_idx002812 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=P(O)(O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O MTQFNPVDHPHRRYNPLTGQWILVSPHRAKRPWQGAQETPAKQVLPAHDPDCFLCAGNVRVTGDKNPDYTGTYVFTNDFAALMSDTPDAPESHDPLMRCQSARGTSRVICFSPDHSKTLPELSVAALTEIVKTWQEQTAELGKTYPWVQVFENKGAAMGCSNPHPHGQIWANSFLPNEAEREDRLQKEYFAEQKSPMLVDYVQRELADGSRTVVETEHWLAVVPYWAAWPFETLLLPKAHVLRITDLTDAQRSDLALALKKLTSRYDNLFQCSFPYSMGWHGAPFNGEENQHWQLHAHFYPPLLRSATVRKFMVGYEMLAETQRDLTAEQAAERLRAVSDIHFRESGV train_WT_idx002813 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1 MKSRIPVVLLACGSFNPITNMHLRMFEVARDHLHQTGMYQVIQGIISPVNDTYGKKDLAASHHRVAMARLALQTSDWIRVDPWESEQAQWMETVKVLRHHHSKLLRSPPQMEGPDHGKALFSTPAAVPELKLLCGADVLKTFQTPNLWKDAHIQEIVEKFGLVCVGRVGHDPKGYIAESPILRMHQHNIHLAKEPVQNEISATYIRRALGQGQSVKYLIPDAVITYIKDHGLYTKGSTWKGKSTQSTEGKTS train_WT_idx002814 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MPFPVTTQGSQQTQPPQKHYGITSPISLAAPKETDCLLTQKLVETLKPFGVFEEEEELQRRILILGKLNNLVKEWIREISESKNLPQSVIENVGGKIFTFGSYRLGVHTKGADIDALCVAPRHVDRSDFFTSFYDKLKLQEEVKDLRAVEEAFVPVIKLCFDGIEIDILFARLALQTIPEDLDLRDDSLLKNLDIRCIRSLNGCRVTDEILHLVPNIDNFRLTLRAIKLWAKRHNIYSNILGFLGGVSWAMLVARTCQLYPNAIASTLVHKFFLVFSKWEWPNPVLLKQPEECNLNLPVWDPRVNPSDRYHLMPIITPAYPQQNSTYNVSVSTRMVMVEEFKQGLAITDEILLSKAEWSKLFEAPNFFQKYKHYIVLLASAPTEKQRLEWVGLVESKIRILVGSLEKNEFITLAHVNPQSFPAPKENPDKEEFRTMWVIGLVFKKTENSENLSVDLTYDIQSFTDTVYRQAINSKMFEVDMKIAAMHVKRKQLHQLLPSHVLQKKKKHSTEGVKLTPLNDSSLDLSMDSDNSMSVPSPTSAMKTSPLNSSGSSQGRNSPAPAVTAASVTNIQATEVSLPQINSSESSGGTSSESIPQTATQPAISSPPKPTVSRVVSSTRLVNPPPRPSGNAAAKIPNPIVGVKRTSSPHKEESPKKTKTEEDETSEDANCLALSGHDKTETKEQLDTETSTTQSETIQTATSLLASQKTSSTDLSDIPALPANPIPVIKNSIKLRLNR train_WT_idx002815 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MGWDLGTRLFQRQEQRSRLSRIWLEKTRVFLEGSTRTPALPHCLFWLLQVPSTQDPLFPGYGPQCPVDLAGPPCLRPLFGGLGGYWRALQRGREGRTMTSRASELSPGRSVTAGIIIVGDEILKGHTQDTNTFFLCRTLRSLGVQVCRVSVVPDEVATIAAEVTSFSNRFTHVLTAGGIGPTHDDVTFEAVAQAFGDELKPHPKLEAATKALGGEGWEKLSLVPSSARLHYGTDPCTGQPFRFPLVSVRNVYLFPGIPELLRRVLEGMKGLFQNPAVQFHSKELYVAADEASIAPILAEAQAHFGRRLGLGSYPDWGSNYYQVKLTLDSEEEGPLEECLAYLTARLPQGSLVPYMPNAVEQASEAVYKLAESGSSLGKKVAGALQTIETSLAQYSLTQLCVGFNGGKDCTALLHLFHAAVQRKLPDVPNPLQILYIRSISPFPELEQFLQDTIKRYNLQMLEAEGSMKQALGELQARHPQLEAVLMGTRRTDPYSCSLCPFSPTDPGWPAFMRINPLLDWTYRDIWDFLRQLFVPYCILYDRGYTSLGSRENTVRNPALKCLSPGGHPTYRPAYLLENEEEERNSRT train_WT_idx002817 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MTDTKQLFIEAGQSQLFHNWESLSRKDQEELLSNLEQISSKRSPAKLLEDCQNAIKFSLANSSKDTGVEISPLPPTSYESLIGNSKKENEYWRLGLEAIGKGEVAVILMAGGQGTRLGSSQPKGCYDIGLPSKKSLFQIQAEKLIRLQDMVKDKKVEIPWYIMTSGPTRAATEAYFQEHNYFGLNKEQITFFNQGTLPAFDLTGKHFLMKDPVNLSQSPDGNGGLYRAIKENKLNEDFDRRGIKHVYMYCVDNVLSKIADPVFIGFAIKHGFELATKAVRKRDAHESVGLIATKNEKPCVIEYSEISNELAEAKDKDGLLKLRAGNIVNHYYLVDLLKRDLDQWCENMPYHIAKKKIPAYDSVTGKYTKPTEPNGIKLEQFIFDVFDTVPLNKFGCLEVDRCKEFSPLKNGPGSKNDNPETSRLAYLKLGTSWLEDAGAIVKDGVLVEVSSKLSYAGENLSQFKGKVFDRSGIVLEK train_WT_idx002818 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MLNNAMSVVILAAGKGTRMYSDLPKVLHTLAGKAMVQHVIDAANELGAAHVHLVYGHGGDLLKQALKDDNLNWVLQAEQLGTGHAMQQAAPFFADDEDILMLYGDVPLISVETLQRLRDAKPQGGIGLLTVKLDDPTGYGRITRENGKVTGIVEHKDATDEQRQIQEINTGILIANGADMKRWLAKLTNNNAQGEYYITDIIALAYQEGREIVAVHPQRLSEVEGVNNRLQLSRLERVYQSEQAEKLLLAGVMLRDPARFDLRGTLTHGRDVEIDTNVIIEGNVTLGHRVKIGTGCVIKNSVIGDDCEISPYTVVEDANLAAACTIGPFARLRPGAELLEGAHVGNFVEMKKARLGKGSKAGHLTYLGDAEIGDNVNIGAGTITCNYDGANKFKTIIGDDVFVGSDTQLVAPVTVGKGATIAAGTTVTRNVGENALAISRVPQTQKEGWRRPVKKK train_WT_idx002819 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) CC(O)=N[C@H]1C(OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1O MLNNAMSVVILAAGKGTRMYSDLPKVLHTLAGKAMVQHVIDAANELGAAHVHLVYGHGGDLLKQALKDDNLNWVLQAEQLGTGHAMQQAAPFFADDEDILMLYGDVPLISVETLQRLRDAKPQGGIGLLTVKLDDPTGYGRITRENGKVTGIVEHKDATDEQRQIQEINTGILIANGADMKRWLAKLTNNNAQGEYYITDIIALAYQEGREIVAVHPQRLSEVEGVNNRLQLSRLERVYQSEQAEKLLLAGVMLRDPARFDLRGTLTHGRDVEIDTNVIIEGNVTLGHRVKIGTGCVIKNSVIGDDCEISPYTVVEDANLAAACTIGPFARLRPGAELLEGAHVGNFVEMKKARLGKGSKAGHLTYLGDAEIGDNVNIGAGTITCNYDGANKFKTIIGDDVFVGSDTQLVAPVTVGKGATIAAGTTVTRNVGENALAISRVPQTQKEGWRRPVKKK train_WT_idx002820 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O MLNNAMSVVILAAGKGTRMYSDLPKVLHTLAGKAMVQHVIDAANELGAAHVHLVYGHGGDLLKQALKDDNLNWVLQAEQLGTGHAMQQAAPFFADDEDILMLYGDVPLISVETLQRLRDAKPQGGIGLLTVKLDDPTGYGRITRENGKVTGIVEHKDATDEQRQIQEINTGILIANGADMKRWLAKLTNNNAQGEYYITDIIALAYQEGREIVAVHPQRLSEVEGVNNRLQLSRLERVYQSEQAEKLLLAGVMLRDPARFDLRGTLTHGRDVEIDTNVIIEGNVTLGHRVKIGTGCVIKNSVIGDDCEISPYTVVEDANLAAACTIGPFARLRPGAELLEGAHVGNFVEMKKARLGKGSKAGHLTYLGDAEIGDNVNIGAGTITCNYDGANKFKTIIGDDVFVGSDTQLVAPVTVGKGATIAAGTTVTRNVGENALAISRVPQTQKEGWRRPVKKK train_WT_idx002821 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)nc1O MKGIILSGGSGTRLYPLTKVVSKQLLPVYDKPMVYYPLSVLMLAGIKDILIISTPEDTPRFEQLLGGGSELGISLSYAVQSSPDGLAQAFIIGEEFIGDDNVALVLGDNIFYGHGFTELLQRAANRKSGATIFGYNVKDPQRFGVVEFDEKGKVISIEEKPEEPKSSYAVTGLYFYDNRVVDIAKNITPSARGELEITDVNKAYLELGELHVELLGRGFAWLDTGTHESLLQASQFIETIEKRQSLKVACLEEIAYRMGYISREQLIKLAEPLMKNEYGQYLMNLAHRSKDLVTVE train_WT_idx002822 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O MKGIILSGGSGTRLYPLTKVVSKQLLPVYDKPMVYYPLSVLMLAGIKDILIISTPEDTPRFEQLLGGGSELGISLSYAVQSSPDGLAQAFIIGEEFIGDDNVALVLGDNIFYGHGFTELLQRAANRKSGATIFGYNVKDPQRFGVVEFDEKGKVISIEEKPEEPKSSYAVTGLYFYDNRVVDIAKNITPSARGELEITDVNKAYLELGELHVELLGRGFAWLDTGTHESLLQASQFIETIEKRQSLKVACLEEIAYRMGYISREQLIKLAEPLMKNEYGQYLMNLAHRSKDLVTVE train_WT_idx002823 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O MDMALASKASPPPWNATAAEQPIPKRDKAAANDSTYLNPQAHDSVLGIILGGGAGTRLYPLTKKRAKPAVPLGANYRLIDIPVSNCLNSNISKIYVLTQFNSASLNRHLSRAYGSNIGGYKNEGFVEVLAAQQSPDNPNWFQGTADAVRQYLWLFEEHNVMEFLILAGDHLYRMDYEKFIQAHRETNADITVAALPMDEKRATAFGLMKIDEEGRIIEFAEKPKGEQLKAMMVDTTILGLDDVRAKEMPYIASMGIYVFSKDVMLQLLREQFPEANDFGSEVIPGATSIGKRVQAYLYDGYWEDIGTIAAFYNANLGITKKPIPDFSFYDRFAPIYTQPRHLPPSKVLDADVTDSVIGEGCVIKNCKINHSVVGLRSCISEGAIIEDSLLMGADYYETEADKKLLAEKGGIPIGIGKNSCIRRAIIDKNARIGDNVKILNADNVQEAAMETDGYFIKGGIVTVIKDALLPSGTVI train_WT_idx002826 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MAASIGALKSSPSSNNCINERRNDSTRAVSSRNLSFSSSHLAGDKLMPVSSLRSQGVRFNVRRSPMIVSPKAVSDSQNSQTCLDPDASRSVLGIILGGGAGTRLYPLTKKRAKPAVPLGANYRLIDIPVSNCLNSNISKIYVLTQFNSASLNRHLSRAYASNMGGYKNEGFVEVLAAQQSPENPDWFQGTADAVRQYLWLFEEHTVLEYLILAGDHLYRMDYEKFIQAHRETDADITVAALPMDEKRATAFGLMKIDEEGRIIEFAEKPQGEQLQAMKVDTTILGLDDKRAKEMPFIASMGIYVISKDVMLNLLRDKFPGANDFGSEVIPGATSLGMRVQAYLYDGYWEDIGTIEAFYNANLGITKKPVPDFSFYDRSAPIYTQPRYLPPSKMLDADVTDSVIGEGCVIKNCKIHHSVVGLRSCISEGAIIEDSLLMGADYYETDADRKLLAAKGSVPIGIGKNCHIKRAIIDKNARIGDNVKIINKDNVQEAARETDGYFIKSGIVTVIKDALIPSGIII train_WT_idx002827 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MQFALALDTNSGPHQIRSCEGDGIDRLEKLSIGGRKQEKALRNRCFGGRVAATTQCILTSDACPETLHSQTQSSRKNYADANRVSAIILGGGTGSQLFPLTSTRATPAVPVGGCYRLIDIPMSNCFNSGINKIFVMSQFNSTSLNRHIHRTYLEGGINFADGSVQVLAATQMPEEPAGWFQGTADSIRKFIWVLEDYYSHKSIDNIVILSGDQLYRMNYMELVQKHVEDDADITISCAPVDESRASKNGLVKIDHTGRVLQFFEKPKGADLNSMRVETNFLSYAIDDAQKYPYLASMGIYVFKKDALLDLLKSKYTQLHDFGSEILPRAVLDHSVQACIFTGYWEDVGTIKSFFDANLALTEQPSKFDFYDPKTPFFTAPRCLPPTQLDKCKMKYAFISDGCLLRECNIEHSVIGVCSRVSSGCELKDSVMMGADTYETEEEASKLLLAGKVPVGIGRNTKIRNCIIDMNARIGKNVVITNSKGIQEADHPEEGYYIRSGIVVILKNATINDGSVI train_WT_idx002828 train +cu2+ O=C(O)C(O)COP(=O)(O)O MQFALALDTNSGPHQIRSCEGDGIDRLEKLSIGGRKQEKALRNRCFGGRVAATTQCILTSDACPETLHSQTQSSRKNYADANRVSAIILGGGTGSQLFPLTSTRATPAVPVGGCYRLIDIPMSNCFNSGINKIFVMSQFNSTSLNRHIHRTYLEGGINFADGSVQVLAATQMPEEPAGWFQGTADSIRKFIWVLEDYYSHKSIDNIVILSGDQLYRMNYMELVQKHVEDDADITISCAPVDESRASKNGLVKIDHTGRVLQFFEKPKGADLNSMRVETNFLSYAIDDAQKYPYLASMGIYVFKKDALLDLLKSKYTQLHDFGSEILPRAVLDHSVQACIFTGYWEDVGTIKSFFDANLALTEQPSKFDFYDPKTPFFTAPRCLPPTQLDKCKMKYAFISDGCLLRECNIEHSVIGVCSRVSSGCELKDSVMMGADTYETEEEASKLLLAGKVPVGIGRNTKIRNCIIDMNARIGKNVVITNSKGIQEADHPEEGYYIRSGIVVILKNATINDGSVI train_WT_idx002830 train +syringaldazine O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O MAASIGALKSSPSSNNCINERRNDSTRAVSSRNLSFSSSHLAGDKLMPVSSLRSQGVRFNVRRSPMIVSPKAVSDSQNSQTCLDPDASRSVLGIILGGGAGTRLYPLTKKRAKPAVPLGANYRLIDIPVSNCLNSNISKIYVLTQFNSASLNRHLSRAYASNMGGYKNEGFVEVLAAQQSPENPDWFQGTADAVRQYLWLFEEHTVLEYLILAGDHLYRMDYEKFIQAHRETDADITVAALPMDEKRATAFGLMKIDEEGRIIEFAEKPQGEQLQAMKVDTTILGLDDKRAKEMPFIASMGIYVISKDVMLNLLRDKFPGANDFGSEVIPGATSLGMRVQAYLYDGYWEDIGTIEAFYNANLGITKKPVPDFSFYDRSAPIYTQPRYLPPSKMLDADVTDSVIGEGCVIKNCKIHHSVVGLRSCISEGAIIEDSLLMGADYYETDADRKLLAAKGSVPIGIGKNCHIKRAIIDKNARIGDNVKIINKDNVQEAARETDGYFIKSGIVTVIKDALIPSGIII train_WT_idx002831 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=C(O)C(O)COP(=O)(O)O MDMALASKASPPPWNATAAEQPIPKRDKAAANDSTYLNPQAHDSVLGIILGGGAGTRLYPLTKKRAKPAVPLGANYRLIDIPVSNCLNSNISKIYVLTQFNSASLNRHLSRAYGSNIGGYKNEGFVEVLAAQQSPDNPNWFQGTADAVRQYLWLFEEHNVMEFLILAGDHLYRMDYEKFIQAHRETNADITVAALPMDEKRATAFGLMKIDEEGRIIEFAEKPKGEQLKAMMVDTTILGLDDVRAKEMPYIASMGIYVFSKDVMLQLLREQFPEANDFGSEVIPGATSIGKRVQAYLYDGYWEDIGTIAAFYNANLGITKKPIPDFSFYDRFAPIYTQPRHLPPSKVLDADVTDSVIGEGCVIKNCKINHSVVGLRSCISEGAIIEDSLLMGADYYETEADKKLLAEKGGIPIGIGKNSCIRRAIIDKNARIGDNVKILNADNVQEAAMETDGYFIKGGIVTVIKDALLPSGTVI train_WT_idx002832 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=P([O-])([O-])OP(=O)([O-])[O-] MAVFRSGLLVLTTPLASLAPRLASILTSAARLVNHTLYVHLQPGMSLEGPAQPQSSPVQATFEVLDFITHLYAGADVHRHLDVRILLTNIRTKSTFLPPLPTSVQNLAHPPEVVLTDFQTLDGSQYNPVKQQLVRYATSCYSCCPRLASVLLYSDYGIGEVPVEPLDVPLPSTIRPASPVAGSPKQPVRGYYRGAVGGTFDRLHNAHKVLLSVACILAQEQLVVGVADKDLLKSKLLPELLQPYTERVEHLSEFLVDIKPSLTFDVIPLLDPYGPAGSDPSLEFLVVSEETYRGGMAINRFRLENDLEELALYQIQLLKDLRHTENEEDKVSSSSFRQRMLGNLLRPPYERPELPTCLYVIGLTGISGSGKSSIAQRLKGLGAFVIDSDHLGHRAYAPGGPAYQPVVEAFGTDILHKDGIINRKVLGSRVFGNKKQLKILTDIMWPIIAKLAREEMDRAVAEGKRVCVIDAAVLLEAGWQNLVHEVWTAVIPETEAVRRIVERDGLSEAAAQSRLQSQMSGQQLVEQSHVVLSTLWEPHITQRQVEKAWALLQKRIPKTHQALD train_WT_idx002833 train +guaiacol CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)[C@@H](O)C(O)=NCCC(O)=NCCS MAAPEDSKMSPANSFGAVVLGGTFDRLHDGHRMFLKAAAELARDRIVVGVCDGPMLTKKQFSDMIQPIEERMRNVETYVKSIKPELVVQAEPITDPYGPSIVDENLEAIVVSKETLPGGLSVNRKRAERGLSQLKIEVVEIVSDGSSGNKISSSTLRKMEAEKASKQKQPAEEKAS train_WT_idx002834 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=P([O-])([O-])OP(=O)([O-])[O-] MQKRAIYPGTFDPITNGHIDIVTRATQMFDHVILAIAASPSKKPMFTLEERVALAQQATAHLGNVEVVGFSDLMANFARNQHATVLIRGLRAVADFEYEMQLAHMNRHLMPELESVFLMPSKEWSFISSSLVKEVARHQGDVTHFLPENVHQALMAKLA train_WT_idx002835 train +guaiacol Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1 MDPPRASHLSPRKKRPRQTGALMASSPQDIKFQDLVVFILEKKMGTTRRAFLMELARRKGFRVENELSDSVTHIVAENNSGSDVLEWLQAQKVQVSSQPELLDVSWLIECIRAGKPVEMTGKHQLVVRRDYSDSTNPGPPKTPPIAVQKISQYACQRRTTLNNCNQIFTDAFDILAENCEFRENEDSCVTFMRAASVLKSLPFTIISMKDTEGIPCLGSKVKGIIEEIIEDGESSEVKAVLNDERYQSFKLFTSVFGVGLKTSEKWFRMGFRTLSKVRSDKSLKFTRMQKAGFLYYEDLVSCVTRAEAEAVSVLVKEAVWAFLPDAFVTMTGGFRRGKKMGHDVDFLITSPGSTEDEEQLLQKVMNLWEKKGLLLYYDLVESTFEKLRLPSRKVDALDHFQKCFLIFKLPRQRVDSDQSSWQEGKTWKAIRVDLVLCPYERRAFALLGWTGSRQFERDLRRYATHERKMILDNHALYDKTKRIFLKAESEEEIFAHLGLDYIEPWERNA train_WT_idx002836 train +4-methylcatechol O=C(O)C(=O)C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO MSFVVIIPARYASTRLPGKPLVDINGKPMIVHVLERARESGAERIIVATDHEDVARAVEAAGGEVCMTRADHQSGTERLAEVVEKCAFSDDTVIVNVQGDEPMIPATIIRQVADNLAQRQVGMATLAVPIHNAEEAFNPNAVKVVLDAEGYALYFSRATIPWDRDRFAEGLETVGDNFLRHLGIYGYRAGFIRRYVNWQPSPLEHIEMLEQLRVLWYGEKIHVAVAQEVPGTGVDTPEDLERVRAEMR train_WT_idx002837 train +1,2,3-trihydroxybenzene N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1 MSFVVIIPARYASTRLPGKPLVDINGKPMIVHVLERARESGAERIIVATDHEDVARAVEAAGGEVCMTRADHQSGTERLAEVVEKCAFSDDTVIVNVQGDEPMIPATIIRQVADNLAQRQVGMATLAVPIHNAEEAFNPNAVKVVLDAEGYALYFSRATIPWDRDRFAEGLETVGDNFLRHLGIYGYRAGFIRRYVNWQPSPLEHIEMLEQLRVLWYGEKIHVAVAQEVPGTGVDTPEDLERVRAEMR train_WT_idx002838 train +2,6-dimethoxyphenol N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 MDQIRLTHLRQLEAESIHIIREVAAEFSNPVMLYSIGKDSSVMLHLARKAFYPGTLPFPLLHVDTGWKFREMYEFRDRTAKAYGCELLVHKNPEGVAMGINPFVHGSAKHTDIMKTEGLKQALNKYGFDAAFGGARRDEEKSRAKERIYSFRDRFHRWDPKNQRPELWHNYNGQINKGESIRVFPLSNWTEQDIWQYIWLENIDIVPLYLAAERPVLERDGMLMMIDDNRIDLQPGEVIKKRMVRFRTLGCWPLTGAVESNAQTLPEIIEEMLVSTTSERQGRVIDRDQAGSMELKKRQGYF train_WT_idx002840 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=P([O-])([O-])OP(=O)([O-])[O-] MNTALAQQIANEGGVEAWMIAQQHKSLLRFLTCGSVDDGKSTLIGRLLHDTRQIYEDQLSSLHNDSKRHGTQGEKLDLALLVDGLQAEREQGITIDVAYRYFSTEKRKFIIADTPGHEQYTRNMATGASTCELAILLIDARKGVLDQTRRHSFISTLLGIKHLVVAINKMDLVDYSEETFTRIREDYLTFAGQLPGNLDIRFVPLSALEGDNVASQSESMPWYSGPTLLEVLETVEIQRVVDAQPMRFPVQYVNRPNLDFRGYAGTLASGRVEVGQRVKVLPSGVESNVARIVTFDGDREEAFAGEAITLVLTDEIDISRGDLLLAADEALPAVQSASVDVVWMAEQPLSPGQSYDIKIAGKKTRARVDGIRYQVDINNLTQREVENLPLNGIGLVDLTFDEPLVLDRYQQNPVTGGLIFIDRLSNVTVGAGMVHEPVSQATAAPSEFSAFELELNALVRRHFPHWGARDLLGDK train_WT_idx002841 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=P([O-])([O-])OP(=O)([O-])[O-] MDQIRLTHLRQLEAESIHIIREVAAEFSNPVMLYSIGKDSSVMLHLARKAFYPGTLPFPLLHVDTGWKFREMYEFRDRTAKAYGCELLVHKNPEGVAMGINPFVHGSAKHTDIMKTEGLKQALNKYGFDAAFGGARRDEEKSRAKERIYSFRDRFHRWDPKNQRPELWHNYNGQINKGESIRVFPLSNWTEQDIWQYIWLENIDIVPLYLAAERPVLERDGMLMMIDDNRIDLQPGEVIKKRMVRFRTLGCWPLTGAVESNAQTLPEIIEEMLVSTTSERQGRVIDRDQAGSMELKKRQGYF train_WT_idx002842 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](O)[C@H]1O MNTALAQQIANEGGVEAWMIAQQHKSLLRFLTCGSVDDGKSTLIGRLLHDTRQIYEDQLSSLHNDSKRHGTQGEKLDLALLVDGLQAEREQGITIDVAYRYFSTEKRKFIIADTPGHEQYTRNMATGASTCELAILLIDARKGVLDQTRRHSFISTLLGIKHLVVAINKMDLVDYSEETFTRIREDYLTFAGQLPGNLDIRFVPLSALEGDNVASQSESMPWYSGPTLLEVLETVEIQRVVDAQPMRFPVQYVNRPNLDFRGYAGTLASGRVEVGQRVKVLPSGVESNVARIVTFDGDREEAFAGEAITLVLTDEIDISRGDLLLAADEALPAVQSASVDVVWMAEQPLSPGQSYDIKIAGKKTRARVDGIRYQVDINNLTQREVENLPLNGIGLVDLTFDEPLVLDRYQQNPVTGGLIFIDRLSNVTVGAGMVHEPVSQATAAPSEFSAFELELNALVRRHFPHWGARDLLGDK train_WT_idx002843 train +2,6-dimethoxyphenol Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](O)[C@H]1O MDQIRLTHLRQLEAESIHIIREVAAEFSNPVMLYSIGKDSSVMLHLARKAFYPGTLPFPLLHVDTGWKFREMYEFRDRTAKAYGCELLVHKNPEGVAMGINPFVHGSAKHTDIMKTEGLKQALNKYGFDAAFGGARRDEEKSRAKERIYSFRDRFHRWDPKNQRPELWHNYNGQINKGESIRVFPLSNWTEQDIWQYIWLENIDIVPLYLAAERPVLERDGMLMMIDDNRIDLQPGEVIKKRMVRFRTLGCWPLTGAVESNAQTLPEIIEEMLVSTTSERQGRVIDRDQAGSMELKKRQGYF train_WT_idx002844 train +2,6-dimethoxyphenol Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MANAPHGGVLKDLLARDAPRQAELAAEAESLPAVTLTERQLCDLELIMNGGFSPLEGFMNQADYDRVCEDNRLADGNVFSMPITLDASQEVIDEKKLQAASRITLRDFRDDRNLAILTIDDIYRPDKTKEAKLVFGGDPEHPAIVYLNNTVKEFYIGGKIEAVNKLNHYDYVALRYTPAELRVHFDKLGWSRVVAFQTRNPMHRAHRELTVRAARSRQANVLIHPVVGLTKPGDIDHFTRVRAYQALLPRYPNGMAVLGLLGLAMRMGGPREAIWHAIIRKNHGATHFIVGRDHAGPGSNSKGEDFYGPYDAQHAVEKYKDELGIEVVEFQMVTYLPDTDEYRPVDQVPAGVKTLNISGTELRRRLRSAHIPEWFSYPEVVKILRESNPPRATQGFTIFLTGYMNSGKDAIARALQVTLNQQGGRSVSLLLGDTVRHELSSELGFTREDRHTNIQRIAFVATELTRAGAAVIAAPIAPYEESRKFARDAVSQAGSFFLVHVATPLEHCEQSDKRGIYAAARRGEIKGFTGVDDPYETPEKADLVVDFSKQSVRSIVHEIILVLESQGFLERQ train_WT_idx002845 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](O)[C@H]1O MANAPHGGVLKDLLARDAPRQAELAAEAESLPAVTLTERQLCDLELIMNGGFSPLEGFMNQADYDRVCEDNRLADGNVFSMPITLDASQEVIDEKKLQAASRITLRDFRDDRNLAILTIDDIYRPDKTKEAKLVFGGDPEHPAIVYLNNTVKEFYIGGKIEAVNKLNHYDYVALRYTPAELRVHFDKLGWSRVVAFQTRNPMHRAHRELTVRAARSRQANVLIHPVVGLTKPGDIDHFTRVRAYQALLPRYPNGMAVLGLLGLAMRMGGPREAIWHAIIRKNHGATHFIVGRDHAGPGSNSKGEDFYGPYDAQHAVEKYKDELGIEVVEFQMVTYLPDTDEYRPVDQVPAGVKTLNISGTELRRRLRSAHIPEWFSYPEVVKILRESNPPRATQGFTIFLTGYMNSGKDAIARALQVTLNQQGGRSVSLLLGDTVRHELSSELGFTREDRHTNIQRIAFVATELTRAGAAVIAAPIAPYEESRKFARDAVSQAGSFFLVHVATPLEHCEQSDKRGIYAAARRGEIKGFTGVDDPYETPEKADLVVDFSKQSVRSIVHEIILVLESQGFLERQ train_WT_idx002846 train +2,6-dimethoxyphenol [Mo].[O-].[O-].[O].[O] MANAPHGGVLKDLLARDAPRQAELAAEAESLPAVTLTERQLCDLELIMNGGFSPLEGFMNQADYDRVCEDNRLADGNVFSMPITLDASQEVIDEKKLQAASRITLRDFRDDRNLAILTIDDIYRPDKTKEAKLVFGGDPEHPAIVYLNNTVKEFYIGGKIEAVNKLNHYDYVALRYTPAELRVHFDKLGWSRVVAFQTRNPMHRAHRELTVRAARSRQANVLIHPVVGLTKPGDIDHFTRVRAYQALLPRYPNGMAVLGLLGLAMRMGGPREAIWHAIIRKNHGATHFIVGRDHAGPGSNSKGEDFYGPYDAQHAVEKYKDELGIEVVEFQMVTYLPDTDEYRPVDQVPAGVKTLNISGTELRRRLRSAHIPEWFSYPEVVKILRESNPPRATQGFTIFLTGYMNSGKDAIARALQVTLNQQGGRSVSLLLGDTVRHELSSELGFTREDRHTNIQRIAFVATELTRAGAAVIAAPIAPYEESRKFARDAVSQAGSFFLVHVATPLEHCEQSDKRGIYAAARRGEIKGFTGVDDPYETPEKADLVVDFSKQSVRSIVHEIILVLESQGFLERQ train_WT_idx002847 train +2,6-dimethoxyphenol O=S(=O)([O-])[O-] MSGIKKQKTENQQKSTNVVYQAHHVSRNKRGQVVGTRGGFRGCTVWLTGLSGAGKTTISFALEEYLVSHAIPCYSLDGDNVRHGLNRNLGFSPGDREENIRRIAEVAKLFADAGLVCITSFISPFAKDRENARKIHESAGLPFFEIFVDAPLNICESRDVKGLYKRARAGEIKGFTGIDSDYEKPETPERVLKTNLSTVSDCVHQVVELLQEQNIVPYTIIKDIHELFVPENKLDHVRAEAETLPSLSITKLDLQWVQVLSEGWATPLKGFMREKEYLQVMHFDTLLDDGVINMSIPIVLPVSAEDKTRLEGCSKFVLAHGGRRVAILRDAEFYEHRKEERCSRVWGTTCTKHPHIKMVMESGDWLVGGDLQVLEKIRWNDGLDQYRLTPLELKQKCKEMNADAVFAFQLRNPVHNGHALLMQDTRRRLLERGYKHPVLLLHPLGGWTKDDDVPLDWRMKQHAAVLEEGVLDPKSTIVAIFPSPMLYAGPTEVQWHCRSRMIAGANFYIVGRDPAGMPHPETKKDLYEPTHGGKVLSMAPGLTSVEIIPFRVAAYNKAKKAMDFYDPARHNEFDFISGTRMRKLAREGENPPDGFMAPKAWKVLTDYYRSLEKN train_WT_idx002848 train +2,6-dimethoxyphenol Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MEIPGSLCKKVKLSNNAQNWGMQRATNVTYQAHHVSRNKRGQVVGTRGGFRGCTVWLTGLSGAGKTTVSMALEEYLVCHGIPCYTLDGDNIRQGLNKNLGFSPEDREENVRRIAEVAKLFADAGLVCITSFISPYTQDRNNARQIHEGASLPFFEVFVDAPLHVCEQRDVKGLYKKARAGEIKGFTGIDSEYEKPEAPELVLKTDSCDVNDCVQQVVELLQERDIVPVDASYEVKELYVPENKLHLAKTDAETLPALKINKVDMQWVQVLAEGWATPLNGFMREREYLQCLHFDCLLDGGVINLSVPIVLTATHEDKERLDGCTAFALMYEGRRVAILRNPEFFEHRKEERCARQWGTTCKNHPYIKMVMEQGDWLIGGDLQVLDRVYWNDGLDQYRLTPTELKQKFKDMNADAVFAFQLRNPVHNGHALLMQDTHKQLLERGYRRPVLLLHPLGGWTKDDDVPLMWRMKQHAAVLEEGVLNPETTVVAIFPSPMMYAGPTEVQWHCRARMVAGANFYIVGRDPAGMPHPETGKDLYEPSHGAKVLTMAPGLITLEIVPFRVAAYNKKKKRMDYYDSEHHEDFEFISGTRMRKLAREGQKPPEGFMAPKAWTVLTEYYKSLEKA train_WT_idx002849 train +2,6-dimethoxyphenol N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1 MNKNKNIGIILAGGVGSRMGLGYPKQFSKIAGKTALEHTLAIFQEHKEIDEIIIVSERTSYRRIEDIVSKLDFSKVNRIIFGGKERSDSTLSAITALQDEPENTKLIIHDAVRPLLATEIISECIAKLDKYNAVDVAIPAVDTIVHVNNDTQEIIKIPKRAEYYQGQTPQAFKLGTLKKAYDIYTQGGIEGTCDCSIVLKTLPEERVGIVSGSETNIKLTRPVDLFIADKLFQSRSHFSLRNITSIDRLYDMKDQVLVVIGGSYGIGAHIIDIAKKFGIKTYSLSRSNGVDVGDVKSIEKAFAEIYAKEHKIDHIVNTAAVLNHKTLVSMSYEEILTSINVNYTGMINAVITAYPYLKQTHGSFLGFTSSSYTRGRPFYAIYSSAKAAVVNLTQAISEEWLPDNIKINCVNPERTKTPMRTKAFGIEPEGTLLDAKTVAFASLVVLASRETGNIIDVVLKDEEYITNILADLYK train_WT_idx002850 train +2,6-dimethoxyphenol O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MNTLPEQYANTALPTLPGQPQNPCVWPRDELTVGGIKAHIDTFQRWLGDAFDNGISAEQLIEARTEFIDQLLQRLWIEAGFSQIADLALVAVGGYGRGELHPLSDVDLLILSRKKLPDDQAQKVGELLTLLWDVKLEVGHSVRTLEECMLEGLSDLTVATNLIESRLLIGDVALFLELQKHIFSEGFWPSDKFYAAKVEEQNQRHQRYHGTSYNLEPDIKSSPGGLRDIHTLQWVARRHFGATSLDEMVGFGFLTSAERAELNECLHILWRIRFALHLVVSRYDNRLLFDRQLSVAQRLNYSGEGNEPVERMMKDYFRVTRRVSELNQMLLQLFDEAILALPADEKPRPIDDEFQLRGTLIDLRDETLFMRQPEAILRMFYTMVHNSAITGIYSTTLRQLRHARRHLQQPLCNIPEARKLFLSILRHPGAVRRGLLPMHRHSVLGAYMPQWSHIVGQMQFDLFHAYTVDEHTIRVMLKLESFASEETRQRHPLCVDVWPRLPSTELIFIAALFHDIAKGRGGDHSILGAQDVVHFAELHGLNSRETQLVAWLVRQHLLMSVTAQRRDIQDPEVIKQFAEEVQTENRLRYLVCLTVADICATNETLWNSWKQSLLRELYFATEKQLRRGMQNTPDMRERVRHHQLQALALLRMDNIDEEALHQIWSRCRANYFVRHSPNQLAWHARHLLQHDLSKPLVLLSPQATRGGTEIFIWSPDRPYLFAAVCAELDRRNLSVHDAQIFTTRDGMAMDTFIVLEPDGNPLSADRHEVIRFGLEQVLTQSSWQPPQPRRQPAKLRHFTVETEVTFLPTHTDRKSFLELIALDQPGLLARVGKIFADLGISLHGARITTIGERVEDLFIIATADRRALNNELQQEVHQRLTEALNPNDKG train_WT_idx002851 train +2,6-dimethoxyphenol Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MNTLPEQYANTALPTLPGQPQNPCVWPRDELTVGGIKAHIDTFQRWLGDAFDNGISAEQLIEARTEFIDQLLQRLWIEAGFSQIADLALVAVGGYGRGELHPLSDVDLLILSRKKLPDDQAQKVGELLTLLWDVKLEVGHSVRTLEECMLEGLSDLTVATNLIESRLLIGDVALFLELQKHIFSEGFWPSDKFYAAKVEEQNQRHQRYHGTSYNLEPDIKSSPGGLRDIHTLQWVARRHFGATSLDEMVGFGFLTSAERAELNECLHILWRIRFALHLVVSRYDNRLLFDRQLSVAQRLNYSGEGNEPVERMMKDYFRVTRRVSELNQMLLQLFDEAILALPADEKPRPIDDEFQLRGTLIDLRDETLFMRQPEAILRMFYTMVHNSAITGIYSTTLRQLRHARRHLQQPLCNIPEARKLFLSILRHPGAVRRGLLPMHRHSVLGAYMPQWSHIVGQMQFDLFHAYTVDEHTIRVMLKLESFASEETRQRHPLCVDVWPRLPSTELIFIAALFHDIAKGRGGDHSILGAQDVVHFAELHGLNSRETQLVAWLVRQHLLMSVTAQRRDIQDPEVIKQFAEEVQTENRLRYLVCLTVADICATNETLWNSWKQSLLRELYFATEKQLRRGMQNTPDMRERVRHHQLQALALLRMDNIDEEALHQIWSRCRANYFVRHSPNQLAWHARHLLQHDLSKPLVLLSPQATRGGTEIFIWSPDRPYLFAAVCAELDRRNLSVHDAQIFTTRDGMAMDTFIVLEPDGNPLSADRHEVIRFGLEQVLTQSSWQPPQPRRQPAKLRHFTVETEVTFLPTHTDRKSFLELIALDQPGLLARVGKIFADLGISLHGARITTIGERVEDLFIIATADRRALNNELQQEVHQRLTEALNPNDKG train_WT_idx002852 train +2,6-dimethoxyphenol O=P([O-])([O-])OP(=O)([O-])[O-] MNTLPEQYANTALPTLPGQPQNPCVWPRDELTVGGIKAHIDTFQRWLGDAFDNGISAEQLIEARTEFIDQLLQRLWIEAGFSQIADLALVAVGGYGRGELHPLSDVDLLILSRKKLPDDQAQKVGELLTLLWDVKLEVGHSVRTLEECMLEGLSDLTVATNLIESRLLIGDVALFLELQKHIFSEGFWPSDKFYAAKVEEQNQRHQRYHGTSYNLEPDIKSSPGGLRDIHTLQWVARRHFGATSLDEMVGFGFLTSAERAELNECLHILWRIRFALHLVVSRYDNRLLFDRQLSVAQRLNYSGEGNEPVERMMKDYFRVTRRVSELNQMLLQLFDEAILALPADEKPRPIDDEFQLRGTLIDLRDETLFMRQPEAILRMFYTMVHNSAITGIYSTTLRQLRHARRHLQQPLCNIPEARKLFLSILRHPGAVRRGLLPMHRHSVLGAYMPQWSHIVGQMQFDLFHAYTVDEHTIRVMLKLESFASEETRQRHPLCVDVWPRLPSTELIFIAALFHDIAKGRGGDHSILGAQDVVHFAELHGLNSRETQLVAWLVRQHLLMSVTAQRRDIQDPEVIKQFAEEVQTENRLRYLVCLTVADICATNETLWNSWKQSLLRELYFATEKQLRRGMQNTPDMRERVRHHQLQALALLRMDNIDEEALHQIWSRCRANYFVRHSPNQLAWHARHLLQHDLSKPLVLLSPQATRGGTEIFIWSPDRPYLFAAVCAELDRRNLSVHDAQIFTTRDGMAMDTFIVLEPDGNPLSADRHEVIRFGLEQVLTQSSWQPPQPRRQPAKLRHFTVETEVTFLPTHTDRKSFLELIALDQPGLLARVGKIFADLGISLHGARITTIGERVEDLFIIATADRRALNNELQQEVHQRLTEALNPNDKG train_WT_idx002853 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) [Mg+2] MNTLPEQYANTALPTLPGQPQNPCVWPRDELTVGGIKAHIDTFQRWLGDAFDNGISAEQLIEARTEFIDQLLQRLWIEAGFSQIADLALVAVGGYGRGELHPLSDVDLLILSRKKLPDDQAQKVGELLTLLWDVKLEVGHSVRTLEECMLEGLSDLTVATNLIESRLLIGDVALFLELQKHIFSEGFWPSDKFYAAKVEEQNQRHQRYHGTSYNLEPDIKSSPGGLRDIHTLQWVARRHFGATSLDEMVGFGFLTSAERAELNECLHILWRIRFALHLVVSRYDNRLLFDRQLSVAQRLNYSGEGNEPVERMMKDYFRVTRRVSELNQMLLQLFDEAILALPADEKPRPIDDEFQLRGTLIDLRDETLFMRQPEAILRMFYTMVHNSAITGIYSTTLRQLRHARRHLQQPLCNIPEARKLFLSILRHPGAVRRGLLPMHRHSVLGAYMPQWSHIVGQMQFDLFHAYTVDEHTIRVMLKLESFASEETRQRHPLCVDVWPRLPSTELIFIAALFHDIAKGRGGDHSILGAQDVVHFAELHGLNSRETQLVAWLVRQHLLMSVTAQRRDIQDPEVIKQFAEEVQTENRLRYLVCLTVADICATNETLWNSWKQSLLRELYFATEKQLRRGMQNTPDMRERVRHHQLQALALLRMDNIDEEALHQIWSRCRANYFVRHSPNQLAWHARHLLQHDLSKPLVLLSPQATRGGTEIFIWSPDRPYLFAAVCAELDRRNLSVHDAQIFTTRDGMAMDTFIVLEPDGNPLSADRHEVIRFGLEQVLTQSSWQPPQPRRQPAKLRHFTVETEVTFLPTHTDRKSFLELIALDQPGLLARVGKIFADLGISLHGARITTIGERVEDLFIIATADRRALNNELQQEVHQRLTEALNPNDKG train_WT_idx002854 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1 MNTLPEQYANTALPTLPGQPQNPCVWPRDELTVGGIKAHIDTFQRWLGDAFDNGISAEQLIEARTEFIDQLLQRLWIEAGFSQIADLALVAVGGYGRGELHPLSDVDLLILSRKKLPDDQAQKVGELLTLLWDVKLEVGHSVRTLEECMLEGLSDLTVATNLIESRLLIGDVALFLELQKHIFSEGFWPSDKFYAAKVEEQNQRHQRYHGTSYNLEPDIKSSPGGLRDIHTLQWVARRHFGATSLDEMVGFGFLTSAERAELNECLHILWRIRFALHLVVSRYDNRLLFDRQLSVAQRLNYSGEGNEPVERMMKDYFRVTRRVSELNQMLLQLFDEAILALPADEKPRPIDDEFQLRGTLIDLRDETLFMRQPEAILRMFYTMVHNSAITGIYSTTLRQLRHARRHLQQPLCNIPEARKLFLSILRHPGAVRRGLLPMHRHSVLGAYMPQWSHIVGQMQFDLFHAYTVDEHTIRVMLKLESFASEETRQRHPLCVDVWPRLPSTELIFIAALFHDIAKGRGGDHSILGAQDVVHFAELHGLNSRETQLVAWLVRQHLLMSVTAQRRDIQDPEVIKQFAEEVQTENRLRYLVCLTVADICATNETLWNSWKQSLLRELYFATEKQLRRGMQNTPDMRERVRHHQLQALALLRMDNIDEEALHQIWSRCRANYFVRHSPNQLAWHARHLLQHDLSKPLVLLSPQATRGGTEIFIWSPDRPYLFAAVCAELDRRNLSVHDAQIFTTRDGMAMDTFIVLEPDGNPLSADRHEVIRFGLEQVLTQSSWQPPQPRRQPAKLRHFTVETEVTFLPTHTDRKSFLELIALDQPGLLARVGKIFADLGISLHGARITTIGERVEDLFIIATADRRALNNELQQEVHQRLTEALNPNDKG train_WT_idx002855 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) C[C@](O)(CO)[C@H](O)COP(=O)(O)O MATTHLDVCAVVPAAGFGRRMQTECPKQYLSIGNQTILEHSVHALLAHPRVKRVVIAISPGDSRFAQLPLANHPRITVVDGGEERADSVLAGLKAAGDAQWVLVHDAARPCLHQDDLARLLALSETSRTGGILAAPVRDTMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGATITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT train_WT_idx002857 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) C[C@](O)(CO)[C@H](O)COP(=O)(O)O MATTHLDVCAVVPAAGFGRRMQTECPKQYLSIGNQTILEHSVHALLAHPRVKRVVIAISPGDSRFAQLPLANHPQITVVDGGDERADSVLAGLKAAGDAQWVLVHDAARPCLHQDDLARLLALSETSRTGGILAAPVRDTMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGATITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT train_WT_idx002858 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) C[C@](O)(CO)[C@H](O)COP(=O)(O)O MAMLQTNLGFITSPTFLCPKLKVKLNSYLWFSYRSQVQKLDFSKRVNRSYKRDALLLSIKCSSSTGFDNSNVVVKEKSVSVILLAGGQGKRMKMSMPKQYIPLLGQPIALYSFFTFSRMPEVKEIVVVCDPFFRDIFEEYEESIDVDLRFAIPGKERQDSVYSGLQEIDVNSELVCIHDSARPLVNTEDVEKVLKDGSAVGAAVLGVPAKATIKEVNSDSLVVKTLDRKTLWEMQTPQVIKPELLKKGFELVKSEGLEVTDDVSIVEYLKHPVYVSQGSYTNIKVTTPDDLLLAERILSEDS train_WT_idx002860 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) CC1=C2N=C(C=C3N=C(C(C)=C4N[C@@](C)([C@@H]5N=C1[C@](C)(CCC(O)=NC[C@@H](C)OP(=O)(O)O)[C@H]5CC(=N)O)[C@@](C)(CC(=N)O)[C@@H]4CCC(=N)O)[C@@](C)(CC(=N)O)[C@@H]3CCC([NH-])=O)C(C)(C)[C@@H]2CCC(=N)O.[CH2-][C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.[Co] MDALIMAGGKGTRMGGVEKPLIKLCGRCLIDYVVSPLLKSKVNNIFIATSPNTPKTKEYINSAYKDYKNIVVIDTSGKGYIEDLNECIGYFSEPFLVVSSDLINLKSKIINSIVDYFYCIKAKTPDVEALAVMIPKEKYPNPSIDFNGLVPAGINVVSPKHGYQKEEIMVIDELIFNINTKDDLKLAEMLLKKDGL train_WT_idx002861 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 MDALIMAGGKGTRMGGVEKPLIKLCGRCLIDYVVSPLLKSKVNNIFIATSPNTPKTKEYINSAYKDYKNIVVIDTSGKGYIEDLNECIGYFSEPFLVVSSDLINLKSKIINSIVDYFYCIKAKTPDVEALAVMIPKEKYPNPSIDFNGLVPAGINVVSPKHGYQKEEIMVIDELIFNINTKDDLKLAEMLLKKDGL train_WT_idx002862 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OC4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2[nH]1 MLKIKRVPTVVSNYQKDDGAEDPVGCGRNCLGACCLNGARLPLYACKNLVKSGEKLVISHEAIEPPVAFLESLVLGEWEDRFQRGLFRYDVTACETKVIPGKYGFVAQLNEGRHLKKRPTEFRVDKVLQSFDGSKFNFTKVGQEELLFQFEAGEDAQVQFFPCMPIDPENSPSVVAINVSPIEYGHVLLIPRVLDCLPQRIDHKSLLLAVHMAAEAANPYFRLGYNSLGAFATINHLHFQAYYLAMPFPLEKAPTKKITTTVSGVKISELLSYPVRSLLFEGGSSMQELSDTVSDCCVCLQNNNIPFNILISDCGRQIFLMPQCYAEKQALGEVSPEVLETQVNPAVWEISGHMVLKRKEDYEGASEDNAWRLLAEASLSEERFKEVTALAFEAIGCSNQEEDLEGTIVHQQNSSGNVNQKSNRTHGGPITNGTAAECLVLQ train_WT_idx002863 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O)c2[nH]1 MLKIKRVPTVVSNYQKDDGAEDPVGCGRNCLGACCLNGARLPLYACKNLVKSGEKLVISHEAIEPPVAFLESLVLGEWEDRFQRGLFRYDVTACETKVIPGKYGFVAQLNEGRHLKKRPTEFRVDKVLQSFDGSKFNFTKVGQEELLFQFEAGEDAQVQFFPCMPIDPENSPSVVAINVSPIEYGHVLLIPRVLDCLPQRIDHKSLLLAVHMAAEAANPYFRLGYNSLGAFATINHLHFQAYYLAMPFPLEKAPTKKITTTVSGVKISELLSYPVRSLLFEGGSSMQELSDTVSDCCVCLQNNNIPFNILISDCGRQIFLMPQCYAEKQALGEVSPEVLETQVNPAVWEISGHMVLKRKEDYEGASEDNAWRLLAEASLSEERFKEVTALAFEAIGCSNQEEDLEGTIVHQQNSSGNVNQKSNRTHGGPITNGTAAECLVLQ train_WT_idx002864 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=P(O)(O)OC1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O MLKIKRVPTVVSNYQKDDGAEDPVGCGRNCLGACCLNGARLPLYACKNLVKSGEKLVISHEAIEPPVAFLESLVLGEWEDRFQRGLFRYDVTACETKVIPGKYGFVAQLNEGRHLKKRPTEFRVDKVLQSFDGSKFNFTKVGQEELLFQFEAGEDAQVQFFPCMPIDPENSPSVVAINVSPIEYGHVLLIPRVLDCLPQRIDHKSLLLAVHMAAEAANPYFRLGYNSLGAFATINHLHFQAYYLAMPFPLEKAPTKKITTTVSGVKISELLSYPVRSLLFEGGSSMQELSDTVSDCCVCLQNNNIPFNILISDCGRQIFLMPQCYAEKQALGEVSPEVLETQVNPAVWEISGHMVLKRKEDYEGASEDNAWRLLAEASLSEERFKEVTALAFEAIGCSNQEEDLEGTIVHQQNSSGNVNQKSNRTHGGPITNGTAAECLVLQ train_WT_idx002865 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OC4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2[nH]1 MLLKIKRVPTVVSNYQKDETVEEGGCGRNCLSKCCINGARLPLYTCKNLDKSVGENTESPVTFLESLVIGEWEDRFQRGLFRYDVTACETKVIPGKYGFIAQLNEGRHLKKRPTEFRVDKVLQPFDGNKFNFTKVGQEELLFQFKASTNDDDSEIQFLASMPLDADNSPSVVAINVSPIEYGHVLLIPRVLDCLPQRIDHKSLLLALQMAAEADNPYFRLGYNSLGAFATINHLHFQAYYLAMQFPIEKASSLKITTTNNGVKISKLLNYPVRGLLVEGGNTIKDLADTVSDASVCLQNNNIPFNILISDSGKRIFLLPQCYAEKQALGEVSSTLLDTQVNPAVWEMSGHMVLKRKEDYEGASEEKAWRLLAEVSLSEERFREVNTMIFDAIGFSSHEEEEEEELEEQNSMNGGSFTIVHCPSVKEEAVSN train_WT_idx002867 train +co2+ N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O)c2[nH]1 MLLKIKRVPTVVSNYQKDETVEEGGCGRNCLSKCCINGARLPLYTCKNLDKSVGENTESPVTFLESLVIGEWEDRFQRGLFRYDVTACETKVIPGKYGFIAQLNEGRHLKKRPTEFRVDKVLQPFDGNKFNFTKVGQEELLFQFKASTNDDDSEIQFLASMPLDADNSPSVVAINVSPIEYGHVLLIPRVLDCLPQRIDHKSLLLALQMAAEADNPYFRLGYNSLGAFATINHLHFQAYYLAMQFPIEKASSLKITTTNNGVKISKLLNYPVRGLLVEGGNTIKDLADTVSDASVCLQNNNIPFNILISDSGKRIFLLPQCYAEKQALGEVSSTLLDTQVNPAVWEMSGHMVLKRKEDYEGASEEKAWRLLAEVSLSEERFREVNTMIFDAIGFSSHEEEEEEELEEQNSMNGGSFTIVHCPSVKEEAVSN train_WT_idx002868 train +2,6-dimethoxyphenol N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 MLLKIKRVPTVVSNYQKDETVEEGGCGRNCLSKCCINGARLPLYTCKNLDKSVGENTESPVTFLESLVIGEWEDRFQRGLFRYDVTACETKVIPGKYGFIAQLNEGRHLKKRPTEFRVDKVLQPFDGNKFNFTKVGQEELLFQFKASTNDDDSEIQFLASMPLDADNSPSVVAINVSPIEYGHVLLIPRVLDCLPQRIDHKSLLLALQMAAEADNPYFRLGYNSLGAFATINHLHFQAYYLAMQFPIEKASSLKITTTNNGVKISKLLNYPVRGLLVEGGNTIKDLADTVSDASVCLQNNNIPFNILISDSGKRIFLLPQCYAEKQALGEVSSTLLDTQVNPAVWEMSGHMVLKRKEDYEGASEEKAWRLLAEVSLSEERFREVNTMIFDAIGFSSHEEEEEEELEEQNSMNGGSFTIVHCPSVKEEAVSN train_WT_idx002869 train +l-dopa O=P([O-])([O-])[O-] MLKIKRVPTVVSNYQKDDGAEDPVGCGRNCLGACCLNGARLPLYACKNLVKSGEKLVISHEAIEPPVAFLESLVLGEWEDRFQRGLFRYDVTACETKVIPGKYGFVAQLNEGRHLKKRPTEFRVDKVLQSFDGSKFNFTKVGQEELLFQFEAGEDAQVQFFPCMPIDPENSPSVVAINVSPIEYGHVLLIPRVLDCLPQRIDHKSLLLAVHMAAEAANPYFRLGYNSLGAFATINHLHFQAYYLAMPFPLEKAPTKKITTTVSGVKISELLSYPVRSLLFEGGSSMQELSDTVSDCCVCLQNNNIPFNILISDCGRQIFLMPQCYAEKQALGEVSPEVLETQVNPAVWEISGHMVLKRKEDYEGASEDNAWRLLAEASLSEERFKEVTALAFEAIGCSNQEEDLEGTIVHQQNSSGNVNQKSNRTHGGPITNGTAAECLVLQ train_WT_idx002870 train +methyl syringate O=P([O-])([O-])[O-] MLLKIKRVPTVVSNYQKDETVEEGGCGRNCLSKCCINGARLPLYTCKNLDKSVGENTESPVTFLESLVIGEWEDRFQRGLFRYDVTACETKVIPGKYGFIAQLNEGRHLKKRPTEFRVDKVLQPFDGNKFNFTKVGQEELLFQFKASTNDDDSEIQFLASMPLDADNSPSVVAINVSPIEYGHVLLIPRVLDCLPQRIDHKSLLLALQMAAEADNPYFRLGYNSLGAFATINHLHFQAYYLAMQFPIEKASSLKITTTNNGVKISKLLNYPVRGLLVEGGNTIKDLADTVSDASVCLQNNNIPFNILISDSGKRIFLLPQCYAEKQALGEVSSTLLDTQVNPAVWEMSGHMVLKRKEDYEGASEEKAWRLLAEVSLSEERFREVNTMIFDAIGFSSHEEEEEEELEEQNSMNGGSFTIVHCPSVKEEAVSN train_WT_idx002871 train +guaiacol N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(O)n1 MKEFYLTVEQIGDSIFERYIDSNGRERTREVEYKPSLFAHCPESQATKYFDIYGKPCTRKLFANMRDASQWIKRMEDIGLEALGMDDFKLAYLSDTYNYEIKYDHTKIRVANFDIEVTSPDGFPEPSQAKHPIDAITHYDSIDDRFYVFDLLNSPYGNVEEWSIEIAAKLQEQGGDEVPSEIIDKIIYMPFDNEKELLMEYLNFWQQKTPVILTGWNVESFDIPYVYNRIKNIFGESTAKRLSPHRKTRVKVIENMYGSREIITLFGISVLDYIDLYKKFSFTNQPSYSLDYISEFELNVGKLKYDGPISKLRESNHQRYISYNIIDVYRVLQIDAKRQFINLSLDMGYYAKIQIQSVFSPIKTWDAIIFNSLKEQNKVIPQGRSHPVQPYPGAFVKEPIPNRYKYVMSFDLTSLYPSIIRQVNISPETIAGTFKVAPLHDYINAVAERPSDVYSCSPNGMMYYKDRDGVVPTEITKVFNQRKEHKGYMLAAQRNGEIIKEALHNPNLSVDEPLDVDYRFDFSDEIKEKIKKLSAKSLNEMLFRAQRTEVAGMTAQINRKLLINSLYGALGNVWFRYYDLRNATAITTFGQMALQWIERKVNEYLNEVCGTEGEAFVLYGDTDSIYVSADKIIDKVGESKFRDTNHWVDFLDKFARERMEPAIDRGFREMCEYMNNKQHLMFMDREAIAGPPLGSKGIGGFWTGKKRYALNVWDMEGTRYAEPKLKIMGLETQKSSTPKAVQKALKECIRRMLQEGEESLQEYFKEFEKEFRQLNYISIASVSSANNIAKYDVGGFPGPKCPFHIRGILTYNRAIKGNIDAPQVVEGEKVYVLPLREGNPFGDKCIAWPSGTEITDLIKDDVLHWMDYTVLLEKTFIKPLEGFTSAAKLDYEKKASLFDMFDF train_WT_idx002872 train +2,6-dimethoxyphenol Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)nc1O MDPRGILKAFPKRQKIHADASSKVLAKIPRREEGEEAEEWLSSLRAHVVRTGIGRARAELFEKQIVQHGGQLCPAQGPGVTHIVVDEGMDYERALRLLRLPQLPPGAQLVKSAWLSLCLQERRLVDVAGFSIFIPSRYLDHPQPSKAEQDASIPPGTHEALLQTALSPPPPPTRPVSPPQKAKEAPNTQAQPISDDEASDGEETQVSAADLEALISGHYPTSLEGDCEPSPAPAVLDKWVCAQPSSQKATNHNLHITEKLEVLAKAYSVQGDKWRALGYAKAINALKSFHKPVTSYQEACSIPGIGKRMAEKIIEILESGHLRKLDHISESVPVLELFSNIWGAGTKTAQMWYQQGFRSLEDIRSQASLTTQQAIGLKHYSDFLERMPREEATEIEQTVQKAAQAFNSGLLCVACGSYRRGKATCGDVDVLITHPDGRSHRGIFSRLLDSLRQEGFLTDDLVSQEENGQQQKYLGVCRLPGPGRRHRRLDIIVVPYSEFACALLYFTGSAHFNRSMRALAKTKGMSLSEHALSTAVVRNTHGCKVGPGRVLPTPTEKDVFRLLGLPYREPAERDW train_WT_idx002873 train +2,6-dimethoxyphenol [Mg+2] MDPRGILKAFPKRQKIHADASSKVLAKIPRREEGEEAEEWLSSLRAHVVRTGIGRARAELFEKQIVQHGGQLCPAQGPGVTHIVVDEGMDYERALRLLRLPQLPPGAQLVKSAWLSLCLQERRLVDVAGFSIFIPSRYLDHPQPSKAEQDASIPPGTHEALLQTALSPPPPPTRPVSPPQKAKEAPNTQAQPISDDEASDGEETQVSAADLEALISGHYPTSLEGDCEPSPAPAVLDKWVCAQPSSQKATNHNLHITEKLEVLAKAYSVQGDKWRALGYAKAINALKSFHKPVTSYQEACSIPGIGKRMAEKIIEILESGHLRKLDHISESVPVLELFSNIWGAGTKTAQMWYQQGFRSLEDIRSQASLTTQQAIGLKHYSDFLERMPREEATEIEQTVQKAAQAFNSGLLCVACGSYRRGKATCGDVDVLITHPDGRSHRGIFSRLLDSLRQEGFLTDDLVSQEENGQQQKYLGVCRLPGPGRRHRRLDIIVVPYSEFACALLYFTGSAHFNRSMRALAKTKGMSLSEHALSTAVVRNTHGCKVGPGRVLPTPTEKDVFRLLGLPYREPAERDW train_WT_idx002874 train +syringaldazine N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1 MSAIDCIITAAGLSSRMGQWKMMLPWEQGTILDTSIKNALQFCSRIILVTGYRGNELHERYANQSNITIIHNPDYAQGLLTSVKAAVPAVQTEHCFLTHGDMPTLTIDIFRKIWSLRNDGAILPLHNGIPGHPILVSKPCLMQAIQRPNVTNMRQALLMGDHYSVEIENAEIILDIDTPDDFITAKERYTEI train_WT_idx002875 train +syringaldazine N=c1nc([O-])c2c([nH]1)N[C@@H]1O[C@H](COP(=O)([O-])[O-])C([S-])=C(S)[C@@H]1N2.[Mo+2].[O].[O] MNLMTTITGVVLAGGKARRMGGVDKGLLELNGKPLWQHVADALMTQLSHVVVNANRHQEIYQASGLKVIEDSLADYPGPLAGMLSVMQQEAGEWFLFCPCDTPYIPPDLAARLNHQRKDAPVVWVHDGERDHPTIALVNRAIEPLLLEYLQAGERRVMVFMRLAGGHAVDFSDHKDAFVNVNTPEELARWQEKR train_WT_idx002876 train +2,6-dimethoxyphenol Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MGNGESQLSSVPAQKLGWFIQEYLKPYEECQTLIDEMVNTICDVLQEPEQFPLVQGVAIGGSYGRKTVLRGNSDGTLVLFFSDLKQFQDQKRSQRDILDKTGDKLKFCLFTKWLKNNFEIQKSLDGFTIQVFTKNQRISFEVLAAFNALSLNDNPSPWIYRELKRSLDKTNASPGEFAVCFTELQQKFFDNRPGKLKDLILLIKHWHQQCQKKIKDLPSLSPYALELLTVYAWEQGCRKDNFDIAEGVRTVLELIKCQEKLCIYWMVNYNFEDETIRNILLHQLQSARPVILDPVDPTNNVSGDKICWQWLKKEAQTWLTSPNLDNELPAPSWNVLPAPLFTTPGHLLDKFIKEFLQPNKCFLEQIDSAVNIIRTFLKENCFRQSTAKIQIVRGGSTAKGTALKTGSDADLVVFHNSLKSYTSQKNERHKIVKEIHEQLKAFWREKEEELEVSFEPPKWKAPRVLSFSLKSKVLNESVSFDVLPAFNALGQLSSGSTPSPEVYAGLIDLYKSSDLPGGEFSTCFTVLQRNFIRSRPTKLKDLIRLVKHWYKECERKLKPKGSLPPKYALELLTIYAWEQGSGVPDFDTAEGFRTVLELVTQYQQLCIFWKVNYNFEDETVRKFLLSQLQKTRPVILDPAEPTGDVGGGDRWCWHLLAKEAKEWLSSPCFKDGTGNPIPPWKVPTMQTPGSCGARIHPIVNEMFSSRSHRILNNNSKRNF train_WT_idx002877 train +syringaldazine Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O MGNGESQLSSVPAQKLGWFIQEYLKPYEECQTLIDEMVNTICDVLQEPEQFPLVQGVAIGGSYGRKTVLRGNSDGTLVLFFSDLKQFQDQKRSQRDILDKTGDKLKFCLFTKWLKNNFEIQKSLDGFTIQVFTKNQRISFEVLAAFNALSLNDNPSPWIYRELKRSLDKTNASPGEFAVCFTELQQKFFDNRPGKLKDLILLIKHWHQQCQKKIKDLPSLSPYALELLTVYAWEQGCRKDNFDIAEGVRTVLELIKCQEKLCIYWMVNYNFEDETIRNILLHQLQSARPVILDPVDPTNNVSGDKICWQWLKKEAQTWLTSPNLDNELPAPSWNVLPAPLFTTPGHLLDKFIKEFLQPNKCFLEQIDSAVNIIRTFLKENCFRQSTAKIQIVRGGSTAKGTALKTGSDADLVVFHNSLKSYTSQKNERHKIVKEIHEQLKAFWREKEEELEVSFEPPKWKAPRVLSFSLKSKVLNESVSFDVLPAFNALGQLSSGSTPSPEVYAGLIDLYKSSDLPGGEFSTCFTVLQRNFIRSRPTKLKDLIRLVKHWYKECERKLKPKGSLPPKYALELLTIYAWEQGSGVPDFDTAEGFRTVLELVTQYQQLCIFWKVNYNFEDETVRKFLLSQLQKTRPVILDPAEPTGDVGGGDRWCWHLLAKEAKEWLSSPCFKDGTGNPIPPWKVPTMQTPGSCGARIHPIVNEMFSSRSHRILNNNSKRNF train_WT_idx002878 train +syringaldazine O=P(O)(O)OCC(O)COP(=O)(O)OCC(O)CO MSLVVDTNKRKQKGKSFYTEEQKKVMIENTVIKCILKSLKNNLGSLELLISIDSEHQFLEDYQLFLKLKERRSGTESEFPLQNTGSLEYKTEINAHVLPMPVEMGQTYDFYVEFRKKYEDAEQEPLLKRLSAEVNSIERAFHVDQTTELLILPYTTDKGNFSIKVKREAKIIRFDQIEISSEEISITGYAGYLSSENQYRIKNLNLILKKGGETPIEEKFPIKLERKTHGLENMRADGFVPELYDFEVKVPLKEIPFSNEKRYVYRLFMEYICNDDEGTDIQFNSTALVLGDRKNKLKGLVSIIKTNNAPVRYEVFKKKKKQTLGIRVNDYSLKTRMKYFIKGKKKRLVSKIKKITKMRNKLITKTYKSLFMMASRMPVKRKTVIFESFNGKQYSCNPRAIYEYMRENHPEYKMYWSVNKQYSAPFDEKGIPYINRLSLKWLFAMARAEYWVVNSRLPLWIPKPSHTTYLQTWHGTPLKRLAMDMEEVHMPGTNTKKYKRNFIKEASNWDYLISPNGYSTEIFTRAFQFNKTMIESGYPRNDFLHNDNNEETISLIKSRLNIPRDKKVILYAPTWRDDQFYAKGRYKFDLDLDLHQLRQELGNEYIVILRMHYLVAENFDLGPFEGFAYDFSAYEDIRELYMVSDLLITDYSSVFFDFANLKRPMLFFVPDIETYRDKLRGFYFDFEKEAPGPLVKTTEETIEAIKQISSPDYKLPVSFGPFYDKFCYLESGRSSEKVVNTVFKAE train_WT_idx002879 train +syringaldazine CP(=O)([O-])[O-] MYVAVKGGEKAIDAAHALQESRRRGDTDLPELSVAQIEQQLNLAVDRVMTEGGIADRELAALALKQASGDNVEAIFLLRAYRTTLAKLAVSEPLDTTGMRLERRISAVYKDIPGGQLLGPTYDYTHRLLDFTLLANGEAPTLTTADSEQQPSPHVFSLLARQGLAKFEEDSGAQPDDITRTPPVYPCSRSSRLQQLMRGDEGYLLALAYSTQRGYGRNHPFAGEIRSGYIDVSIVPEELGFAVNVGELLMTECEMVNGFIDPPGEPPHFTRGYGLVFGMSERKAMAMALVDRALQAPEYGEHATGPAQDEEFVLAHADNVEAAGFVSHLKLPHYVDFQAELELLKRLQQEQNHG train_WT_idx002880 train +syringaldazine N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 MYVAVKGGEKAIDAAHALQESRRRGDTDLPELSVAQIEQQLNLAVDRVMTEGGIADRELAALALKQASGDNVEAIFLLRAYRTTLAKLAVSEPLDTTGMRLERRISAVYKDIPGGQLLGPTYDYTHRLLDFTLLANGEAPTLTTADSEQQPSPHVFSLLARQGLAKFEEDSGAQPDDITRTPPVYPCSRSSRLQQLMRGDEGYLLALAYSTQRGYGRNHPFAGEIRSGYIDVSIVPEELGFAVNVGELLMTECEMVNGFIDPPGEPPHFTRGYGLVFGMSERKAMAMALVDRALQAPEYGEHATGPAQDEEFVLAHADNVEAAGFVSHLKLPHYVDFQAELELLKRLQQEQNHG train_WT_idx002881 train +syringaldazine Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MQRVYAFEDGDGTNKKLLGGKGAGLCTMTKIGLPVPQGFVITTEMCKQFIANGNKMPEGLMEEVKKNMQLVEKKSGKVFGGEENPLLVSVRSGAAMSMPGMMDTILNLGLNDKTVVALAKLTNNERFAYDSYRRFVSLFGKIALNVDDEVYDKTLENKKVEKGVKLDTELDANDMKELAQVFIKKTEEFTKQPFPVDPYAQLEFAICAVFRSWMGKRAVDYRREFKITPEQADGTAVSVVSMVYGNMGNDSATGVCFTRDPGTGENMFFGEYLKNAQGEDVVAGIRTPQIISKMAEDADLPGCYEQLLDIRKKLEGYFHEVQDFEFTIERKKLYMLQTRNGKMNATATVRTGVDMVEEGLITKEQAIMRIAPQSVDQLLHKNMPANYAEAPLVKGLPASPGAATGAVVFDADDAVEQAKGKKVLLLREETKPEDIHGFFVAEGILTCRGGKTSHAAVVARGMGKPCVSGAEGIKVDVAKKIAKIGSLEVHEGDILTIDGSTGCVYKGEVPLEEPQVGSGYFGTILKWANEIKKIGVFANADLPSAAKKALEFGAEGIGLCRTERMFNAVERLPIVVKMILSNTLEERKKYLNELMPLQKQDFIGLLKTMNGLPVTVRLLDPPLHEFLPTLEELMREIFEMKLSGKTEGLAEKEVVLKKVKELMEVNPMIGHRGIRLGTTNPEIYEMQIRAFLEATAEVIKEGIKTHAEIMIPNVTEVNELINLRKNVLEPVHEEVEKKYGIKVPFMYGTMVECVRAALTADKIATEASFFSFGTNDLTQGTFSYSREDSENKFIPKYVELKILPANPFEILDRPGVGEVMRIAVTKGRQTRPELLVGICGEHGGEPSSIEWCHMIGLNYVSCSSYRIPVARIAAAQAQIRHPREN train_WT_idx002884 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) CC(=O)C(=O)[O-] MQRVYAFEDGDGTNKKLLGGKGAGLCTMTKIGLPVPQGFVITTEMCKQFIANGNKMPEGLMEEVKKNMQLVEKKSGKVFGGEENPLLVSVRSGAAMSMPGMMDTILNLGLNDKTVVALAKLTNNERFAYDSYRRFVSLFGKIALNVDDEVYDKTLENKKVEKGVKLDTELDANDMKELAQVFIKKTEEFTKQPFPVDPYAQLEFAICAVFRSWMGKRAVDYRREFKITPEQADGTAVSVVSMVYGNMGNDSATGVCFTRDPGTGENMFFGEYLKNAQGEDVVAGIRTPQIISKMAEDADLPGCYEQLLDIRKKLEGYFHEVQDFEFTIERKKLYMLQTRNGKMNATATVRTGVDMVEEGLITKEQAIMRIAPQSVDQLLHKNMPANYAEAPLVKGLPASPGAATGAVVFDADDAVEQAKGKKVLLLREETKPEDIHGFFVAEGILTCRGGKTSHAAVVARGMGKPCVSGAEGIKVDVAKKIAKIGSLEVHEGDILTIDGSTGCVYKGEVPLEEPQVGSGYFGTILKWANEIKKIGVFANADLPSAAKKALEFGAEGIGLCRTERMFNAVERLPIVVKMILSNTLEERKKYLNELMPLQKQDFIGLLKTMNGLPVTVRLLDPPLHEFLPTLEELMREIFEMKLSGKTEGLAEKEVVLKKVKELMEVNPMIGHRGIRLGTTNPEIYEMQIRAFLEATAEVIKEGIKTHAEIMIPNVTEVNELINLRKNVLEPVHEEVEKKYGIKVPFMYGTMVECVRAALTADKIATEASFFSFGTNDLTQGTFSYSREDSENKFIPKYVELKILPANPFEILDRPGVGEVMRIAVTKGRQTRPELLVGICGEHGGEPSSIEWCHMIGLNYVSCSSYRIPVARIAAAQAQIRHPREN train_WT_idx002885 train +quercetin O=P([O-])([O-])OP(=O)([O-])[O-] MQRVYAFEDGDGTNKKLLGGKGAGLCTMTKIGLPVPQGFVITTEMCKQFIANGNKMPEGLMEEVKKNMQLVEKKSGKVFGGEENPLLVSVRSGAAMSMPGMMDTILNLGLNDKTVVALAKLTNNERFAYDSYRRFVSLFGKIALNVDDEVYDKTLENKKVEKGVKLDTELDANDMKELAQVFIKKTEEFTKQPFPVDPYAQLEFAICAVFRSWMGKRAVDYRREFKITPEQADGTAVSVVSMVYGNMGNDSATGVCFTRDPGTGENMFFGEYLKNAQGEDVVAGIRTPQIISKMAEDADLPGCYEQLLDIRKKLEGYFHEVQDFEFTIERKKLYMLQTRNGKMNATATVRTGVDMVEEGLITKEQAIMRIAPQSVDQLLHKNMPANYAEAPLVKGLPASPGAATGAVVFDADDAVEQAKGKKVLLLREETKPEDIHGFFVAEGILTCRGGKTSHAAVVARGMGKPCVSGAEGIKVDVAKKIAKIGSLEVHEGDILTIDGSTGCVYKGEVPLEEPQVGSGYFGTILKWANEIKKIGVFANADLPSAAKKALEFGAEGIGLCRTERMFNAVERLPIVVKMILSNTLEERKKYLNELMPLQKQDFIGLLKTMNGLPVTVRLLDPPLHEFLPTLEELMREIFEMKLSGKTEGLAEKEVVLKKVKELMEVNPMIGHRGIRLGTTNPEIYEMQIRAFLEATAEVIKEGIKTHAEIMIPNVTEVNELINLRKNVLEPVHEEVEKKYGIKVPFMYGTMVECVRAALTADKIATEASFFSFGTNDLTQGTFSYSREDSENKFIPKYVELKILPANPFEILDRPGVGEVMRIAVTKGRQTRPELLVGICGEHGGEPSSIEWCHMIGLNYVSCSSYRIPVARIAAAQAQIRHPREN train_WT_idx002886 train +morin C=C(OP(=O)(O)O)C(=O)O MQRVYAFEDGDGTNKKLLGGKGAGLCTMTKIGLPVPQGFVITTEMCKQFIANGNKMPEGLMEEVKKNMQLVEKKSGKVFGGEENPLLVSVRSGAAMSMPGMMDTILNLGLNDKTVVALAKLTNNERFAYDSYRRFVSLFGKIALNVDDEVYDKTLENKKVEKGVKLDTELDANDMKELAQVFIKKTEEFTKQPFPVDPYAQLEFAICAVFRSWMGKRAVDYRREFKITPEQADGTAVSVVSMVYGNMGNDSATGVCFTRDPGTGENMFFGEYLKNAQGEDVVAGIRTPQIISKMAEDADLPGCYEQLLDIRKKLEGYFHEVQDFEFTIERKKLYMLQTRNGKMNATATVRTGVDMVEEGLITKEQAIMRIAPQSVDQLLHKNMPANYAEAPLVKGLPASPGAATGAVVFDADDAVEQAKGKKVLLLREETKPEDIHGFFVAEGILTCRGGKTSHAAVVARGMGKPCVSGAEGIKVDVAKKIAKIGSLEVHEGDILTIDGSTGCVYKGEVPLEEPQVGSGYFGTILKWANEIKKIGVFANADLPSAAKKALEFGAEGIGLCRTERMFNAVERLPIVVKMILSNTLEERKKYLNELMPLQKQDFIGLLKTMNGLPVTVRLLDPPLHEFLPTLEELMREIFEMKLSGKTEGLAEKEVVLKKVKELMEVNPMIGHRGIRLGTTNPEIYEMQIRAFLEATAEVIKEGIKTHAEIMIPNVTEVNELINLRKNVLEPVHEEVEKKYGIKVPFMYGTMVECVRAALTADKIATEASFFSFGTNDLTQGTFSYSREDSENKFIPKYVELKILPANPFEILDRPGVGEVMRIAVTKGRQTRPELLVGICGEHGGEPSSIEWCHMIGLNYVSCSSYRIPVARIAAAQAQIRHPREN train_WT_idx002887 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O MQRVYAFEDGDGTNKKLLGGKGAGLCTMTKIGLPVPQGFVITTEMCKQFIANGNKMPEGLMEEVKKNMQLVEKKSGKVFGGEENPLLVSVRSGAAMSMPGMMDTILNLGLNDKTVVALAKLTNNERFAYDSYRRFVSLFGKIALNVDDEVYDKTLENKKVEKGVKLDTELDANDMKELAQVFIKKTEEFTKQPFPVDPYAQLEFAICAVFRSWMGKRAVDYRREFKITPEQADGTAVSVVSMVYGNMGNDSATGVCFTRDPGTGENMFFGEYLKNAQGEDVVAGIRTPQIISKMAEDADLPGCYEQLLDIRKKLEGYFHEVQDFEFTIERKKLYMLQTRNGKMNATATVRTGVDMVEEGLITKEQAIMRIAPQSVDQLLHKNMPANYAEAPLVKGLPASPGAATGAVVFDADDAVEQAKGKKVLLLREETKPEDIHGFFVAEGILTCRGGKTSHAAVVARGMGKPCVSGAEGIKVDVAKKIAKIGSLEVHEGDILTIDGSTGCVYKGEVPLEEPQVGSGYFGTILKWANEIKKIGVFANADLPSAAKKALEFGAEGIGLCRTERMFNAVERLPIVVKMILSNTLEERKKYLNELMPLQKQDFIGLLKTMNGLPVTVRLLDPPLHEFLPTLEELMREIFEMKLSGKTEGLAEKEVVLKKVKELMEVNPMIGHRGIRLGTTNPEIYEMQIRAFLEATAEVIKEGIKTHAEIMIPNVTEVNELINLRKNVLEPVHEEVEKKYGIKVPFMYGTMVECVRAALTADKIATEASFFSFGTNDLTQGTFSYSREDSENKFIPKYVELKILPANPFEILDRPGVGEVMRIAVTKGRQTRPELLVGICGEHGGEPSSIEWCHMIGLNYVSCSSYRIPVARIAAAQAQIRHPREN train_WT_idx002888 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) CC(=O)C(=O)[O-] MAASVSRAICVQKPGSKCTRDREATSFARRSVAAPRPPHAKAAGVIRSDSGAGRGQHCSPLRAVVDAAPIQTTKKRVFHFGKGKSEGNKTMKELLGGKGANLAEMASIGLSVPPGFTVSTEACQQYQDAGCALPAGLWAEIVDGLQWVEEYMGATLGDPQRPLLLSVRSGAAVSMPGMMDTVLNLGLNDEVAAGLAAKSGERFAYDSFRRFLDMFGNVVMDIPRSLFEEKLEHMKESKGLKNDTDLTASDLKELVGQYKEVYLSAKGEPFPSDPKKQLELAVLAVFNSWESPRAKKYRSINQITGLRGTAVNVQCMVFGNMGNTSGTGVLFTRNPNTGEKKLYGEFLVNAQGEDVVAGIRTPEDLDAMKNLMPQAYDELVENCNILESHYKEMQDIEFTVQENRLWMLQCRTGKRTGKSAVKIAVDMVNEGLVEPRSAIKMVEPGHLDQLLHPQFENPSAYKDQVIATGLPASPGAAVGQVVFTAEDAEAWHSQGKAAILVRAETSPEDVGGMHAAVGILTERGGMTSHAAVVARWWGKCCVSGCSGIRVNDAEKLVTIGSHVLREGEWLSLNGSTGEVILGKQPLSPPALSGDLGTFMAWVDDVRKLKVLANADTPDDALTARNNGAQGIGLCRTEHMFFASDERIKAVRQMIMAPTLELRQQALDRLLTYQRSDFEGIFRAMDGLPVTIRLLDHPSYEFLPEGNIEDIVSELCAETGANQEDALARIEKLSEVNPMLGFRGCRLGISYPELTEMQARAIFEAAIAMTNQGVQVFPEIMVPLVGTPQELGHQVTLIRQVAEKVFANVGKTIGYKVGTMIEIPRAALVADEIAEQAEFFSFGTNDLTQMTFGYSRDDVGKFIPVHLAQGILQHDPFEVLDQRGVGELVKFATERGRKARPNLKVGICGEHGGEPSSVAFFAKAGLDFVSCSPFRVPIARLAAAQVLV train_WT_idx002889 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) C=C(OP(=O)(O)O)C(=O)O MAASVSRAICVQKPGSKCTRDREATSFARRSVAAPRPPHAKAAGVIRSDSGAGRGQHCSPLRAVVDAAPIQTTKKRVFHFGKGKSEGNKTMKELLGGKGANLAEMASIGLSVPPGFTVSTEACQQYQDAGCALPAGLWAEIVDGLQWVEEYMGATLGDPQRPLLLSVRSGAAVSMPGMMDTVLNLGLNDEVAAGLAAKSGERFAYDSFRRFLDMFGNVVMDIPRSLFEEKLEHMKESKGLKNDTDLTASDLKELVGQYKEVYLSAKGEPFPSDPKKQLELAVLAVFNSWESPRAKKYRSINQITGLRGTAVNVQCMVFGNMGNTSGTGVLFTRNPNTGEKKLYGEFLVNAQGEDVVAGIRTPEDLDAMKNLMPQAYDELVENCNILESHYKEMQDIEFTVQENRLWMLQCRTGKRTGKSAVKIAVDMVNEGLVEPRSAIKMVEPGHLDQLLHPQFENPSAYKDQVIATGLPASPGAAVGQVVFTAEDAEAWHSQGKAAILVRAETSPEDVGGMHAAVGILTERGGMTSHAAVVARWWGKCCVSGCSGIRVNDAEKLVTIGSHVLREGEWLSLNGSTGEVILGKQPLSPPALSGDLGTFMAWVDDVRKLKVLANADTPDDALTARNNGAQGIGLCRTEHMFFASDERIKAVRQMIMAPTLELRQQALDRLLTYQRSDFEGIFRAMDGLPVTIRLLDHPSYEFLPEGNIEDIVSELCAETGANQEDALARIEKLSEVNPMLGFRGCRLGISYPELTEMQARAIFEAAIAMTNQGVQVFPEIMVPLVGTPQELGHQVTLIRQVAEKVFANVGKTIGYKVGTMIEIPRAALVADEIAEQAEFFSFGTNDLTQMTFGYSRDDVGKFIPVHLAQGILQHDPFEVLDQRGVGELVKFATERGRKARPNLKVGICGEHGGEPSSVAFFAKAGLDFVSCSPFRVPIARLAAAQVLV train_WT_idx002890 train +catechol Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MAYRFIKWFEELSKNDVPLVGGKGANLGEMTNAGIPVPPGFCVTAEAYKYFVENVKVSKEDVKRILGEKVNKGTISEVLAQAPDEPRPLQDWIMDIISKTDVDDSKMLQENTEAIRTLIKSLDMPSEIAEEIKQAYKELSQRFGQEEVYVAVRSSATAEDLPEASFAGQQETYLDVLGADDVIDKVKRCWASLWTARATFYRAKQGFDHSKVYLSAVVQKMVNSEKSGVMFTANPVTNNRNEIMINASWGLGEAVVSGAVTPDEYIVEKGTWKIKEKVIAKKEVMVIRNPETGRGTVMVKVAEYLGPEWVEKQVLTDEQIIEVAKMGQKIEDHYGWPQDIEWAYDKDDGKLYIVQSRPITTLKEEATAEEAEEVEEAEVILKGLGASPGIGAGRVVVIFDASEIDKVKEGDILVTTMTNPDMVPAMKRAAAIVTDEGGRTSHAAIVSRELGIPCVVGTKEATKKLKTGMYVTVDGTRGLVYKGIVKSLVKKKEEAKAEGGQVVVAGAPLVTGTMVKVNVSMPEVAERAAATGADGVGLLRAEHMILSIGQHPIKFIKEGKEEELVEKLAEGIEKVAAAFYPRPVWYRTLDAPTNEFREMPGGEDEPEERNPMLGWRGIRRGLDQPELLRAEFKAIKKVVEKGYNNIGVMLPLVSHPEQIREAKRIAREVGLEPHKDVAWGVMIEVPAAAIIIEDLIKEGIDFVSFGTNDLTQYTLAIDRDNERVAKLYDETHPAVLKLIKHVIKVCKRYGVETSICGQAGSDPKMARILVRLGIDSISANPDAVQLIRQVVAQEERKLMLEAARKQLFEEEEEEELF train_WT_idx002892 train +guaiacol O=P([O-])([O-])[O-] MAYRFIKWFEELSKNDVPLVGGKGANLGEMTNAGIPVPPGFCVTAEAYKYFVENVKVSKEDVKRILGEKVNKGTISEVLAQAPDEPRPLQDWIMDIISKTDVDDSKMLQENTEAIRTLIKSLDMPSEIAEEIKQAYKELSQRFGQEEVYVAVRSSATAEDLPEASFAGQQETYLDVLGADDVIDKVKRCWASLWTARATFYRAKQGFDHSKVYLSAVVQKMVNSEKSGVMFTANPVTNNRNEIMINASWGLGEAVVSGAVTPDEYIVEKGTWKIKEKVIAKKEVMVIRNPETGRGTVMVKVAEYLGPEWVEKQVLTDEQIIEVAKMGQKIEDHYGWPQDIEWAYDKDDGKLYIVQSRPITTLKEEATAEEAEEVEEAEVILKGLGASPGIGAGRVVVIFDASEIDKVKEGDILVTTMTNPDMVPAMKRAAAIVTDEGGRTSHAAIVSRELGIPCVVGTKEATKKLKTGMYVTVDGTRGLVYKGIVKSLVKKKEEAKAEGGQVVVAGAPLVTGTMVKVNVSMPEVAERAAATGADGVGLLRAEHMILSIGQHPIKFIKEGKEEELVEKLAEGIEKVAAAFYPRPVWYRTLDAPTNEFREMPGGEDEPEERNPMLGWRGIRRGLDQPELLRAEFKAIKKVVEKGYNNIGVMLPLVSHPEQIREAKRIAREVGLEPHKDVAWGVMIEVPAAAIIIEDLIKEGIDFVSFGTNDLTQYTLAIDRDNERVAKLYDETHPAVLKLIKHVIKVCKRYGVETSICGQAGSDPKMARILVRLGIDSISANPDAVQLIRQVVAQEERKLMLEAARKQLFEEEEEEELF train_WT_idx002894 train +2,6-dimethoxyphenol O=S([O-])(O)=S MAAPQLFRALVSAQWVAEALKSPRASQPLKLLDASWYLPKLGRDARREFEERHIPGAAFFDIDRCSDHTSPYDHMLPSATHFADYAGSLGVSAATHVVIYDGSDQGLYSAPRVWWMFRAFGHHSVSLLDGGFRYWLSQNLPISSGKSPSEPAEFCAQLDPSFIKTHEDILENLDARRFQVVDARAAGRFQGTQPEPRDGIEPGHIPGSVNIPFTEFLTSEGLEKSPEEIQRLFQEKKVDLSKPLVATCGSGVTACHVVLGAFLCGKPDVPVYDGSWVEWYMRAQPEHVISQGRGKTL train_WT_idx002896 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=S([O-])(O)=S MKRAFSSQLRSAYPASKSTHFGRVMASSGSEAKANYAPISTNEPVVSVDWLHSNLGDADIKVLDASWYMAHEQRNPIQEYQVAHIPGALFFDLNGIADRKTNLRHMLPSEEAFAAGCSALGIENNDGVVVYDGMGLFSAARVWWMFRVFGHDKVWVLDGGLPKWRASGYDVESSVSNDAILKASAATEAIEKIYQGQTISPITFQTKFRPHLVLALDQVKENIEDKTYQHIDARSKARFDGIAPEPWKGLPSGHIPGSKCVPFPLMFDSSQTLLPAEELKKQFEQEDISLDSPIAASCGTGVTACILALGLYRLGKTNVAIYDGSWTEWATAPNLPIVGSSS train_WT_idx002898 train +2,6-dimethoxyphenol O=C([O-])C(=O)CS MVHQVLYRALVSTKWLAESIRSGKVGPSLRVLDASWYSPGTRQARKEYQERHVPGASFFDIEECRDTTSPYEMMLPSEAHFGDYVGNLGISNDTHVVVYDGDDLGSFYAPRVWWMFRVFGHRTVSVLNGGFRNWLKEGHPVTSEPSRPEPAVFKATLNRSLLKTYEQVLENLQSKRFQLVDSRAQGRYLGTQPEPDAVGLDSGHIRGSVNVPFMNFLTEDGFEKSPEELRAIFQDKKVDLSQPLIATCRKGVTACHIALAAYLCGKPDVAVYDGSWSEWFRRAPPETRVSQGKSGKA train_WT_idx002899 train +2,6-dimethoxyphenol OCCS MAAPQLFRALVSAQWVAEALKSPRASQPLKLLDASWYLPKLGRDARREFEERHIPGAAFFDIDRCSDHTSPYDHMLPSATHFADYAGSLGVSAATHVVIYDGSDQGLYSAPRVWWMFRAFGHHSVSLLDGGFRYWLSQNLPISSGKSPSEPAEFCAQLDPSFIKTHEDILENLDARRFQVVDARAAGRFQGTQPEPRDGIEPGHIPGSVNIPFTEFLTSEGLEKSPEEIQRLFQEKKVDLSKPLVATCGSGVTACHVVLGAFLCGKPDVPVYDGSWVEWYMRAQPEHVISQGRGKTL train_WT_idx002900 train +2,6-dimethoxyphenol O=C([O-])C(=O)CS MAAPQLFRALVSAQWVAEALKSPRASQPLKLLDASWYLPKLGRDARREFEERHIPGAAFFDIDRCSDHTSPYDHMLPSATHFADYAGSLGVSAATHVVIYDGSDQGLYSAPRVWWMFRAFGHHSVSLLDGGFRYWLSQNLPISSGKSPSEPAEFCAQLDPSFIKTHEDILENLDARRFQVVDARAAGRFQGTQPEPRDGIEPGHIPGSVNIPFTEFLTSEGLEKSPEEIQRLFQEKKVDLSKPLVATCGSGVTACHVVLGAFLCGKPDVPVYDGSWVEWYMRAQPEHVISQGRGKTL train_WT_idx002901 train +2,6-dimethoxyphenol O=C([O-])C(=O)CS MASTLFSRTFLAASHRLITPSLPQKIFNPATFLSRSLHSQLGSASTAYKSTTWARRAMASTGVETKAGYSTSSVSTSEPVVSVDWLHANLREPDLKILDASWYMPDEQRNPIQEYQVAHIPRALFFDLDGISDRKTSLPHMLPTEEAFAAGCSALGIDNKDEVVVYDGKGIFSAARVWWMFRVFGHEKVWVLDGGLPRWRASGYDVESSASGDAILKASAASEAIEKIYQGQTVSPITFQTKFQPHLVWTLDQVKNNMEDPTYQHIDARSKARFDGTAPEPRKGIRSGHIPGSKCIPFPQMFDSCNTLLPAEELKKRFDQEDISLDKPIMASCGTGVTACILAMGLHRLGKTDVPIYDGSWTEWATQPDLPIESVESSS train_WT_idx002902 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MKFIIKLFPEITIKSQSVRLRFIKILTGNIRNVLKHYDETLAVVRHWDNIEVRAKDENQRLAIRDALTRIPGIHHILEVEDVPFTDMHDIFEKALVQYRDQLEGKTFCVRVKRRGKHDFSSIDVERYVGGGLNQHIESARVKLTNPDVTVHLEVEDDRLLLIKGRYEGIGGFPIGTQEDVLSLISGGFDSGVSSYMLMRRGCRVHYCFFNLGGAAHEIGVRQVAHYLWNRFGSSHRVRFVAINFEPVVGEILEKIDDGQMGVILKRMMVRAASKVAERYGVQALVTGEALGQVSSQTLTNLRLIDNVSDTLILRPLISYDKEHIINLARQIGTEDFARTMPEYCGVISKSPTVKAVKSKIEAEEEKFDFSILDKVVEEANNVDIREIAQQTEQEVVEVETVNGFGPNDVILDIRSIDEQEDKPLKVEGIDVVSLPFYKLSTKFGDLDQNKTWLLWCERGVMSRLQALYLREQGFNNVKVYRP train_WT_idx002903 train +cu2+ CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C MDGPAEPQIPGLWDTYEDDISEISQKLPGEYFRYKGVPFPVGLYSLESISLAENTQDVRDDDIFIITYPKSGTTWMIEIICLILKEGDPSWIRSVPIWERAPWCETIVGAFSLPDQYSPRLMSSHLPIQIFTKAFFSSKAKVIYMGRNPRDVVVSLYHYSKIAGQLKDPGTPDQFLRDFLKGEVQFGSWFDHIKGWLRMKGKDNFLFITYEELQQDLQGSVERICGFLGRPLGKEALGSVVAHSTFSAMKANTMSNYTLLPPSLLDHRRGAFLRKGVCGDWKNHFTVAQSEAFDRAYRKQMRGMPTFPWDEDPEEDGSPDPEPSPEPEPKPSLEPNTSLEREPRPNSSPSPSPGQASETPHPRPS train_WT_idx002904 train +cu2+ CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C MNSELDYYEKFEEVHGILMYKDFVKYWDNVEAFQARPDDLVIATYPKSGTTWVSEIVYMIYKEGDVEKCKEDVIFNRIPFLECRKENLMNGVKQLDEMNSPRIVKTHLPPELLPASFWEKDCKIIYLCRNAKDVAVSFYYFFLMVAGHPNPGSFPEFVEKFMQGQVPYGSWYKHVKSWWEKGKSPRVLFLFYEDLKEDIRKEVIKLIHFLERKPSEELVDRIIHHTSFQEMKNNPSTNYTTLPDEIMNQKLSPFMRKGITGDWKNHFTVALNEKFDKHYEQQMKESTLKFRTEI train_WT_idx002905 train +cu2+ CC(C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)O MSDDFLWFEGIAFPTMGFRSETLRKVRDEFVIRDEDVIILTYPKSGTNWLAEILCLMHSKGDAKWIQSVPIWERSPWVESEIGYTALSETESPRLFSSHLPIQLFPKSFFSSKAKVIYLMRNPRDVLVSGYFFWKNMKFIKKPKSWEEYFEWFCQGTVLYGSWFDHIHGWMPMREEKNFLLLSYEELKQDTGRTIEKICQFLGKTLEPEELNLILKNSSFQSMKENKMSNYSLLSVDYVVDKAQLLRKGVSGDWKNHFTVAQAEDFDKLFQEKMADLPRELFPWE train_WT_idx002906 train +cu2+ Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O MEDIIKTLPQHTCSFLKHRFTLYKYKDAWNHQEFLEGRILSEQKFKAHPNDVFLASYPKSGTTWLKALAFAIITREKFDDSTSPLLTTMPHDCIPLLEKDLEKIQENQRNSLYTPISTHFHYKSLPESARTSNCKIVYIYRNMKDVIVSYYHFLRQIVKLSVEEAPFEEAFDEFCQGISSCGPYWEHIKGYWKASLEKPEIFLFLKYEDMKKDPVPSVKKLADFIGHPFTPKEEEAGVIEDIVKLCSFEKLSSLEVNKSGMHRPEEAHSIENRLYFRKGKDGDWKNYFTDEMTQKIDKLIDEKLGATGLVLK train_WT_idx002907 train +syringaldazine O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 MEDIIKTLPQHTCSFLKHRFTLYKYKDAWNHQEFLEGRILSEQKFKAHPNDVFLASYPKSGTTWLKALAFAIITREKFDDSTSPLLTTMPHDCIPLLEKDLEKIQENQRNSLYTPISTHFHYKSLPESARTSNCKIVYIYRNMKDVIVSYYHFLRQIVKLSVEEAPFEEAFDEFCQGISSCGPYWEHIKGYWKASLEKPEIFLFLKYEDMKKDPVPSVKKLADFIGHPFTPKEEEAGVIEDIVKLCSFEKLSSLEVNKSGMHRPEEAHSIENRLYFRKGKDGDWKNYFTDEMTQKIDKLIDEKLGATGLVLK train_WT_idx002908 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O MEDIIKTLPQHTCSFLKHRFTLYKYKDAWNHQEFLEGRILSEQKFKAHPNDVFLASYPKSGTTWLKALAFAIITREKFDDSTSPLLTTMPHDCIPLLEKDLEKIQENQRNSLYTPISTHFHYKSLPESARTSNCKIVYIYRNMKDVIVSYYHFLRQIVKLSVEEAPFEEAFDEFCQGISSCGPYWEHIKGYWKASLEKPEIFLFLKYEDMKKDPVPSVKKLADFIGHPFTPKEEEAGVIEDIVKLCSFEKLSSLEVNKSGMHRPEEAHSIENRLYFRKGKDGDWKNYFTDEMTQKIDKLIDEKLGATGLVLK train_WT_idx002910 train +2,6-dimethoxyphenol Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O MNSELDYYEKFEEVHGILMYKDFVKYWDNVEAFQARPDDLVIATYPKSGTTWVSEIVYMIYKEGDVEKCKEDVIFNRIPFLECRKENLMNGVKQLDEMNSPRIVKTHLPPELLPASFWEKDCKIIYLCRNAKDVAVSFYYFFLMVAGHPNPGSFPEFVEKFMQGQVPYGSWYKHVKSWWEKGKSPRVLFLFYEDLKEDIRKEVIKLIHFLERKPSEELVDRIIHHTSFQEMKNNPSTNYTTLPDEIMNQKLSPFMRKGITGDWKNHFTVALNEKFDKHYEQQMKESTLKFRTEI train_WT_idx002911 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O METSMPEYYEVFGEFRGVLMDKRFTKYWEDVEMFLARPDDLVIATYPKSGTTWISEVVYMIYKEGDVEKCKEDAIFNRIPYLECRNEDLINGIKQLKEKESPRIVKTHLPPKLLPASFWEKNCKMIYLCRNAKDVAVSYYYFLLMITSYPNPKSFSEFVEKFMQGQVPYGSWYDHVKAWWEKSKNSRVLFMFYEDMKEDIRREVVKLIEFLERKPSAELVDRIIQHTSFQEMKNNPSTNYTMMPEEMMNQKVSPFMRKGIIGDWKNHFPEALRERFDEHYKQQMKDCTVKFRMEL train_WT_idx002912 train +syringaldazine CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MTERIRNVALRSKVCPAETASELIKHGDVVGTSGFTGAGYPKEVPKALAQRMEAAHDRGEKYQISLITGASTGPQLDGELAKANGVYFRSPFNTDATMRNRINAGETEYFDNHLGQVAGRAVQGNYGKFNIALVEATAITEDGGIVPTSSVGNSQTFLNLAEKVIIEVNEWQNPMLEGIHDIWDGNVSGVPTRDIVPIVRADQRVGGPVLRVNPDKIAAIVRTNDRDRNAPFAAPDETAKAIAGYLLDFFGHEVKQNRLPPSLLPLQSGVGNVANAVLEGLKEGPFENLVGYSEVIQDGMLAMLDSGRMRIASASSFSLSPEAAEEINNRMDFFRSKIILRQQDVSNSPGIIRRLGCIAMNGMIEADIYGNVNSTRVMGSKMMNGIGGSGDFARSSYLSIFLSPSTAKGGKISAIVPMAAHVDHIMQDAQIFVTEQGLADLRGLSPVQRAREIISKCAHPDYRPMLQDYFDRALKNSFGKHTPHLLTEALSWHQRFIDTGTMLPS train_WT_idx002914 train +guaiacol CC(=O)[O-] MTERIRNVALRSKVCPAETASELIKHGDVVGTSGFTGAGYPKEVPKALAQRMEAAHDRGEKYQISLITGASTGPQLDGELAKANGVYFRSPFNTDATMRNRINAGETEYFDNHLGQVAGRAVQGNYGKFNIALVEATAITEDGGIVPTSSVGNSQTFLNLAEKVIIEVNEWQNPMLEGIHDIWDGNVSGVPTRDIVPIVRADQRVGGPVLRVNPDKIAAIVRTNDRDRNAPFAAPDETAKAIAGYLLDFFGHEVKQNRLPPSLLPLQSGVGNVANAVLEGLKEGPFENLVGYSEVIQDGMLAMLDSGRMRIASASSFSLSPEAAEEINNRMDFFRSKIILRQQDVSNSPGIIRRLGCIAMNGMIEADIYGNVNSTRVMGSKMMNGIGGSGDFARSSYLSIFLSPSTAKGGKISAIVPMAAHVDHIMQDAQIFVTEQGLADLRGLSPVQRAREIISKCAHPDYRPMLQDYFDRALKNSFGKHTPHLLTEALSWHQRFIDTGTMLPS train_WT_idx002915 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) CCC(=O)[O-] MTERIRNVALRSKVCPAETASELIKHGDVVGTSGFTGAGYPKEVPKALAQRMEAAHDRGEKYQISLITGASTGPQLDGELAKANGVYFRSPFNTDATMRNRINAGETEYFDNHLGQVAGRAVQGNYGKFNIALVEATAITEDGGIVPTSSVGNSQTFLNLAEKVIIEVNEWQNPMLEGIHDIWDGNVSGVPTRDIVPIVRADQRVGGPVLRVNPDKIAAIVRTNDRDRNAPFAAPDETAKAIAGYLLDFFGHEVKQNRLPPSLLPLQSGVGNVANAVLEGLKEGPFENLVGYSEVIQDGMLAMLDSGRMRIASASSFSLSPEAAEEINNRMDFFRSKIILRQQDVSNSPGIIRRLGCIAMNGMIEADIYGNVNSTRVMGSKMMNGIGGSGDFARSSYLSIFLSPSTAKGGKISAIVPMAAHVDHIMQDAQIFVTEQGLADLRGLSPVQRAREIISKCAHPDYRPMLQDYFDRALKNSFGKHTPHLLTEALSWHQRFIDTGTMLPS train_WT_idx002916 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=C([O-])C[C@H](O)C(=O)[O-] MTERIRNVALRSKVCPAETASELIKHGDVVGTSGFTGAGYPKEVPKALAQRMEAAHDRGEKYQISLITGASTGPQLDGELAKANGVYFRSPFNTDATMRNRINAGETEYFDNHLGQVAGRAVQGNYGKFNIALVEATAITEDGGIVPTSSVGNSQTFLNLAEKVIIEVNEWQNPMLEGIHDIWDGNVSGVPTRDIVPIVRADQRVGGPVLRVNPDKIAAIVRTNDRDRNAPFAAPDETAKAIAGYLLDFFGHEVKQNRLPPSLLPLQSGVGNVANAVLEGLKEGPFENLVGYSEVIQDGMLAMLDSGRMRIASASSFSLSPEAAEEINNRMDFFRSKIILRQQDVSNSPGIIRRLGCIAMNGMIEADIYGNVNSTRVMGSKMMNGIGGSGDFARSSYLSIFLSPSTAKGGKISAIVPMAAHVDHIMQDAQIFVTEQGLADLRGLSPVQRAREIISKCAHPDYRPMLQDYFDRALKNSFGKHTPHLLTEALSWHQRFIDTGTMLPS train_WT_idx002917 train +2,6-dimethoxyphenol O=C([O-])CCC(=O)CC(=O)[O-] MAELLTLREAVERFVNDGDTVALEGFTHLIPTAASHEIIRQGKKDLHLVRMTPDLVYDLLIGAGCARKLTFSWGGNPGVGSLHRLRDAVEKGWPNALEIDEHSHADLANSYVAGASGLPFAVLRAYAGSDLPKVNPNIKFINCPFTGEQLAAVPSVRPDVTVIHAQKADRKGNVLLWGILGVQKEAALAAKRCIVTVEEIVDDLNAPMNSCVLPTWALSAVCHVPGGSHPSYAHGYYERDNRFYQAWDPIARDRETFTAWIDEYIRGTKDFSEFQAKIAEGK train_WT_idx002918 train +syringaldazine O=C([O-])CCC(=O)CC(=O)[O-] MSAYSTNEMMTVAAARRLKNGAVCFVGIGLPSKAANLARLTSSPDVVLIYESGPIGAKPTVLPLSIGDGELAETADTVVPTGEIFRYWLQGGRIDVGFLGAAQVDRFGNINTTVIGDYNKPKVRLPGAGGAPEIAGSAKEVLIILKQSHRTFVDKLAFITSVGHGEGGDHRKQLGLPGKGPVAIITDLCIMEPEAGSNEFIVTSLHPGVTREQVIENTGWAIRFAEQVKETAAPTEVELEALRALEARTAAAHGQQGGEE train_WT_idx002919 train +2,6-dimethoxyphenol CCCCCCCCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1 MQRPVELEVDGLVLRGMEH train_WT_idx002920 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) CC(=O)Oc1ccc([N+](=O)[O-])cc1 MWLRAFILATLSASAAWGHPSSPPVVDTVHGKVLGKFVSLEGFAQPVAIFLGIPFAKPPLGPLRFTPPQPAEPWSFVKNATSYPPMCTQDPKAGQLLSELFTNRKENIPLKLSEDCLYLNIYTPADLTKKNRLPVMVWIHGGGLMVGAASTYDGLALAAHENVVVVTIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALRWVQDNIASFGGNPGSVTIFGESAGGESVSVLVLSPLAKNLFHRAISESGVALTSVLVKKGDVKPLAEQIAITAGCKTTTSAVMVHCLRQKTEEELLETTLKMKFLSLDLQGDPRESQPLLGTVIDGMLLLKTPEELQAERNFHTVPYMVGINKQEFGWLIPMQLMSYPLSEGQLDQKTAMSLLWKSYPLVCIAKELIPEATEKYLGGTDDTVKKKDLFLDLIADVMFGVPSVIVARNHRDAGAPTYMYEFQYRPSFSSDMKPKTVIGDHGDELFSVFGAPFLKEGASEEEIRLSKMVMKFWANFARNGNPNGEGLPHWPEYNQKEGYLQIGANTQAAQKLKDKEVAFWTNLFAKKAVEKPPQTEHIEL train_WT_idx002921 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) CC(C)=CC1C(C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C MWLRAFILATLSASAAWGHPSSPPVVDTVHGKVLGKFVSLEGFAQPVAIFLGIPFAKPPLGPLRFTPPQPAEPWSFVKNATSYPPMCTQDPKAGQLLSELFTNRKENIPLKLSEDCLYLNIYTPADLTKKNRLPVMVWIHGGGLMVGAASTYDGLALAAHENVVVVTIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALRWVQDNIASFGGNPGSVTIFGESAGGESVSVLVLSPLAKNLFHRAISESGVALTSVLVKKGDVKPLAEQIAITAGCKTTTSAVMVHCLRQKTEEELLETTLKMKFLSLDLQGDPRESQPLLGTVIDGMLLLKTPEELQAERNFHTVPYMVGINKQEFGWLIPMQLMSYPLSEGQLDQKTAMSLLWKSYPLVCIAKELIPEATEKYLGGTDDTVKKKDLFLDLIADVMFGVPSVIVARNHRDAGAPTYMYEFQYRPSFSSDMKPKTVIGDHGDELFSVFGAPFLKEGASEEEIRLSKMVMKFWANFARNGNPNGEGLPHWPEYNQKEGYLQIGANTQAAQKLKDKEVAFWTNLFAKKAVEKPPQTEHIEL train_WT_idx002922 train +syringaldazine CC(C)=CC1C(C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C MWLCALALASLAACTAWGHPSAPPVVDTVHGKVLGKFVSLEGFAQPVAVFLGVPFAKPPLGSLRFAPPQPAESWSHVKNTTSYPPMCSQDAVSGHMLSELFTNRKENIPLKFSEDCLYLNIYTPADLTKRGRLPVMVWIHGGGLMVGGASTYDGLALSAHENVVVVTIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALRWVQDNIANFGGDPGSVTIFGESAGGQSVSILLLSPLTKNLFHRAISESGVALLSSLFRKNTKSLAEKIAIEAGCKTTTSAVMVHCLRQKTEEELMEVTLKMKFMALDLVGDPKENTAFLTTVIDGVLLPKAPAEILAEKKYNMLPYMVGINQQEFGWIIPMQMLGYPLSEGKLDQKTATELLWKSYPIVNVSKELTPVATEKYLGGTDDPVKKKDLFLDMLADLLFGVPSVNVARHHRDAGAPTYMYEYRYRPSFSSDMRPKTVIGDHGDEIFSVLGAPFLKEGATEEEIKLSKMVMKYWANFARNGNPNGEGLPQWPAYDYKEGYLQIGATTQAAQKLKDKEVAFWTELWAKEAARPRETEHIEL train_WT_idx002923 train +l-dopa COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1 MWLRAFILATLSASAAWGHPSSPPVVDTVHGKVLGKFVSLEGFAQPVAIFLGIPFAKPPLGPLRFTPPQPAEPWSFVKNATSYPPMCTQDPKAGQLLSELFTNRKENIPLKLSEDCLYLNIYTPADLTKKNRLPVMVWIHGGGLMVGAASTYDGLALAAHENVVVVTIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALRWVQDNIASFGGNPGSVTIFGESAGGESVSVLVLSPLAKNLFHRAISESGVALTSVLVKKGDVKPLAEQIAITAGCKTTTSAVMVHCLRQKTEEELLETTLKMKFLSLDLQGDPRESQPLLGTVIDGMLLLKTPEELQAERNFHTVPYMVGINKQEFGWLIPMQLMSYPLSEGQLDQKTAMSLLWKSYPLVCIAKELIPEATEKYLGGTDDTVKKKDLFLDLIADVMFGVPSVIVARNHRDAGAPTYMYEFQYRPSFSSDMKPKTVIGDHGDELFSVFGAPFLKEGASEEEIRLSKMVMKFWANFARNGNPNGEGLPHWPEYNQKEGYLQIGANTQAAQKLKDKEVAFWTNLFAKKAVEKPPQTEHIEL train_WT_idx002924 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) COC(=O)[C@@H](c1ccccc1)[C@@H]1CCCCN1 MWLRAFILATLSASAAWGHPSSPPVVDTVHGKVLGKFVSLEGFAQPVAIFLGIPFAKPPLGPLRFTPPQPAEPWSFVKNATSYPPMCTQDPKAGQLLSELFTNRKENIPLKLSEDCLYLNIYTPADLTKKNRLPVMVWIHGGGLMVGAASTYDGLALAAHENVVVVTIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALRWVQDNIASFGGNPGSVTIFGESAGGESVSVLVLSPLAKNLFHRAISESGVALTSVLVKKGDVKPLAEQIAITAGCKTTTSAVMVHCLRQKTEEELLETTLKMKFLSLDLQGDPRESQPLLGTVIDGMLLLKTPEELQAERNFHTVPYMVGINKQEFGWLIPMQLMSYPLSEGQLDQKTAMSLLWKSYPLVCIAKELIPEATEKYLGGTDDTVKKKDLFLDLIADVMFGVPSVIVARNHRDAGAPTYMYEFQYRPSFSSDMKPKTVIGDHGDELFSVFGAPFLKEGASEEEIRLSKMVMKFWANFARNGNPNGEGLPHWPEYNQKEGYLQIGANTQAAQKLKDKEVAFWTNLFAKKAVEKPPQTEHIEL train_WT_idx002925 train +2,6-dimethoxyphenol CC(=O)Oc1ccc([N+](=O)[O-])cc1 MNNIWWQTKGQGNVHLVLLHGWGLNAEVWRCIDEELSSHFTLHLVDLPGFGRSRGFGALSLADMAEAVLQQAPDKAIWLGWSLGGLVASQIALTHPERVQALVTVASSPCFSARDEWPGIKPDVLAGFQQQLSDDFQRTVERFLALQTMGTETARQDARALKKTVLALPMPEVDVLNGGLEILKTVDLRQPLQNVSMPFLRLYGYLDGLVPRKVVPMLDKLWPHSESYIFAKAAHAPFISHPAEFCHLLVALKQRV train_WT_idx002926 train +cu2+ CCC(=O)Oc1ccc([N+](=O)[O-])cc1 MNNIWWQTKGQGNVHLVLLHGWGLNAEVWRCIDEELSSHFTLHLVDLPGFGRSRGFGALSLADMAEAVLQQAPDKAIWLGWSLGGLVASQIALTHPERVQALVTVASSPCFSARDEWPGIKPDVLAGFQQQLSDDFQRTVERFLALQTMGTETARQDARALKKTVLALPMPEVDVLNGGLEILKTVDLRQPLQNVSMPFLRLYGYLDGLVPRKVVPMLDKLWPHSESYIFAKAAHAPFISHPAEFCHLLVALKQRV train_WT_idx002927 train +cu2+ CCCC(=O)Oc1ccc([N+](=O)[O-])cc1 MNNIWWQTKGQGNVHLVLLHGWGLNAEVWRCIDEELSSHFTLHLVDLPGFGRSRGFGALSLADMAEAVLQQAPDKAIWLGWSLGGLVASQIALTHPERVQALVTVASSPCFSARDEWPGIKPDVLAGFQQQLSDDFQRTVERFLALQTMGTETARQDARALKKTVLALPMPEVDVLNGGLEILKTVDLRQPLQNVSMPFLRLYGYLDGLVPRKVVPMLDKLWPHSESYIFAKAAHAPFISHPAEFCHLLVALKQRV train_WT_idx002928 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1 MWLLPLVLTSLASSATWAGQPASPPVVDTAQGRVLGKYVSLEGLAQPVAVFLGVPFAKPPLGSLRFAPPQPAEPWSFVKNTTSYPPMCCQDPVVEQMTSDLFTNGKERLTLEFSEDCLYLNIYTPADLTKRGRLPVMVWIHGGGLVLGGAPMYDGVVLAAHENVVVVAIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALHWVQENIANFGGDPGSVTIFGESAGGESVSVLVLSPLAKNLFHRAISESGVALTVALVRKDMKAAAKQIAVLAGCKTTTSAVFVHCLRQKSEDELLDLTLKMKFLTLDFHGDQRESHPFLPTVVDGVLLPKMPEEILAEKDFNTVPYIVGINKQEFGWLLPTMMGFPLSEGKLDQKTATSLLWKSYPIANIPEELTPVATDKYLGGTDDPVKKKDLFLDLMGDVVFGVPSVTVARQHRDAGAPTYMYEFQYRPSFSSDKKPKTVIGDHGDEIFSVFGFPLLKGDAPEEEVSLSKTVMKFWANFARSGNPNGEGLPHWPMYDQEEGYLQIGVNTQAAKRLKGEEVAFWNDLLSKEAAKKPPKIKHAEL train_WT_idx002931 train +2,6-dimethoxyphenol CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC MWLRAFILATLSASAAWGHPSSPPVVDTVHGKVLGKFVSLEGFAQPVAIFLGIPFAKPPLGPLRFTPPQPAEPWSFVKNATSYPPMCTQDPKAGQLLSELFTNRKENIPLKLSEDCLYLNIYTPADLTKKNRLPVMVWIHGGGLMVGAASTYDGLALAAHENVVVVTIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALRWVQDNIASFGGNPGSVTIFGESAGGESVSVLVLSPLAKNLFHRAISESGVALTSVLVKKGDVKPLAEQIAITAGCKTTTSAVMVHCLRQKTEEELLETTLKMKFLSLDLQGDPRESQPLLGTVIDGMLLLKTPEELQAERNFHTVPYMVGINKQEFGWLIPMQLMSYPLSEGQLDQKTAMSLLWKSYPLVCIAKELIPEATEKYLGGTDDTVKKKDLFLDLIADVMFGVPSVIVARNHRDAGAPTYMYEFQYRPSFSSDMKPKTVIGDHGDELFSVFGAPFLKEGASEEEIRLSKMVMKFWANFARNGNPNGEGLPHWPEYNQKEGYLQIGANTQAAQKLKDKEVAFWTNLFAKKAVEKPPQTEHIEL train_WT_idx002932 train +cu2+ CCCCCCC(=O)Oc1ccc2c(C)cc(=O)oc2c1 MSNDHLETTGSSDPNTNLLKYLPIVLNPDRTITRPIQIPSTAASPDPTSSSPVLTKDLALNPLHNTFVRLFLPRHALYNSAKLPLVVYFHGGGFILFSAASTIFHDFCCEMAVHAGVVIASVDYRLAPEHRLPAAYDDAMEALQWIKDSRDEWLTNFADFSNCFIMGESAGGNIAYHAGLRAAAVADELLPLKIKGLVLDEPGFGGSKRTGSELRLANDSRLPTFVLDLIWELSLPMGADRDHEYCNPTAESEPLYSFDKIRSLGWRVMVVGCHGDPMIDRQMELAERLEKKGVDVVAQFDVGGYHAVKLEDPEKAKQFFVILKKFVVDSCTTKL train_WT_idx002934 train +2,6-dimethoxyphenol CCCCCCCCCCCC(=O)Oc1ccc2c(C)cc(=O)oc2c1 MSNDHLETTGSSDPNTNLLKYLPIVLNPDRTITRPIQIPSTAASPDPTSSSPVLTKDLALNPLHNTFVRLFLPRHALYNSAKLPLVVYFHGGGFILFSAASTIFHDFCCEMAVHAGVVIASVDYRLAPEHRLPAAYDDAMEALQWIKDSRDEWLTNFADFSNCFIMGESAGGNIAYHAGLRAAAVADELLPLKIKGLVLDEPGFGGSKRTGSELRLANDSRLPTFVLDLIWELSLPMGADRDHEYCNPTAESEPLYSFDKIRSLGWRVMVVGCHGDPMIDRQMELAERLEKKGVDVVAQFDVGGYHAVKLEDPEKAKQFFVILKKFVVDSCTTKL train_WT_idx002935 train +catechol CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC MWLRAFILATLSASAAW train_WT_idx002937 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC PLTPCPVQTPRLGKALIHCWTDPGQPLGEQQRVRRQRTETSEPTMRLHRLRARLSAVACGLLLLLVRGQGQDSASPIRTTHTGQVLGSLVHVKGANAGVQTFLGIPFAKPPLGPLRFAPPEPPESWSGVRDGTTHPAMCLQDLTAVESEFLSQFNMTFPSDSMSEDCLYLSIYTPAHSHEGSNLPVMVWIHGGALVFGMASLYDGSMLAALENVVVVIIQYRLGVLGFFSTGDKHATGNWGYLDQVAALRWVQQNIAHFGGNPDRVTIFGESAGGTSVSSLVVSPISQGLFHGAIMESGVALLPGLIASSADVISTVVANLSACDQVDSEALVGCLRGKSKEEILAINKPFKMIPGVVDGVFLPRHPQELLASADFQPVPSIVGVNNNEFGWLIPKVMRIYDTQKEMDREASQAALQKMLTLLMLPPTFGDLLREEYIGDNGDPQTLQAQFQEMMADSMFVIPALQVAHFQCSRAPVYFYEFQHQPSWLKNIRPPHMKADHVKFTEEEEQLSRKMMKYWANFARNGNPNGEGLPHWPLFDQEEQYLQLNLQPAVGRALKAHRLQFWKKALPQKIQELEEPEERHTEL train_WT_idx002938 train +2,6-dimethoxyphenol CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC MERAVRVESGVLVGVVCLLLACPATATGPEVAQPEVDTTLGRVRGRQVGVKGTDRLVNVFLGIPFAQPPLGPDRFSAPHPAQPWEGVRDASTAPPMCLQDVESMNSSRFVLNGKQQIFSVSEDCLVLNVYSPAEVPAGSGRPVMVWVHGGALITGAATSYDGSALAAYGDVVVVTVQYRLGVLGFFSTGDEHAPGNQGFLDVVAALRWVQENIAPFGGDLNCVTVFGGSAGGSIISGLVLSPVAAGLFHRAITQSGVITTPGIIDSHPWPLAQKIANTLACSSSSPAEMVQCLQQKEGEELVLSKKLKNTIYPLTVDGTVFPKSPKELLKEKPFHSVPFLMGVNNHEFSWLIPRGWGLLDTMEQMSREDMLAISTPVLTSLDVPPEMMPTVIDEYLGSNSDAQAKCQAFQEFMGDVFINVPTVSFSRYLRDSGSPVFFYEFQHRPSSFAKIKPAWVKADHGAEGAFVFGGPFLMDESSRLAFPEATEEEKQLSLTMMAQWTHFARTGDPNSKALPPWPQFNQAEQYLEINPVPRAGQKFREAWMQFWSETLPSKIQQWHQKQKNRKAQEDL train_WT_idx002939 train +guaiacol CCc1ccc(OC(O)=NN2CCCCC2)c2cc3c(nc12)-c1cc2c(c(=O)n1C3)COC(=O)[C@]2(O)CC MERAVRVESGVLVGVVCLLLACPATATGPEVAQPEVDTTLGRVRGRQVGVKGTDRLVNVFLGIPFAQPPLGPDRFSAPHPAQPWEGVRDASTAPPMCLQDVESMNSSRFVLNGKQQIFSVSEDCLVLNVYSPAEVPAGSGRPVMVWVHGGALITGAATSYDGSALAAYGDVVVVTVQYRLGVLGFFSTGDEHAPGNQGFLDVVAALRWVQENIAPFGGDLNCVTVFGGSAGGSIISGLVLSPVAAGLFHRAITQSGVITTPGIIDSHPWPLAQKIANTLACSSSSPAEMVQCLQQKEGEELVLSKKLKNTIYPLTVDGTVFPKSPKELLKEKPFHSVPFLMGVNNHEFSWLIPRGWGLLDTMEQMSREDMLAISTPVLTSLDVPPEMMPTVIDEYLGSNSDAQAKCQAFQEFMGDVFINVPTVSFSRYLRDSGSPVFFYEFQHRPSSFAKIKPAWVKADHGAEGAFVFGGPFLMDESSRLAFPEATEEEKQLSLTMMAQWTHFARTGDPNSKALPPWPQFNQAEQYLEINPVPRAGQKFREAWMQFWSETLPSKIQQWHQKQKNRKAQEDL train_WT_idx002940 train +i- CCC(=O)OCC(COC(=O)CC)OC(=O)CC MWLLPLVLTSLASSATWAGQPASPPVVDTAQGRVLGKYVSLEGLAQPVAVFLGVPFAKPPLGSLRFAPPQPAEPWSFVKNTTSYPPMCCQDPVVEQMTSDLFTNGKERLTLEFSEDCLYLNIYTPADLTKRGRLPVMVWIHGGGLVLGGAPMYDGVVLAAHENVVVVAIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALHWVQENIANFGGDPGSVTIFGESAGGESVSVLVLSPLAKNLFHRAISESGVALTVALVRKDMKAAAKQIAVLAGCKTTTSAVFVHCLRQKSEDELLDLTLKMKFLTLDFHGDQRESHPFLPTVVDGVLLPKMPEEILAEKDFNTVPYIVGINKQEFGWLLPTMMGFPLSEGKLDQKTATSLLWKSYPIANIPEELTPVATDKYLGGTDDPVKKKDLFLDLMGDVVFGVPSVTVARQHRDAGAPTYMYEFQYRPSFSSDKKPKTVIGDHGDEIFSVFGFPLLKGDAPEEEVSLSKTVMKFWANFARSGNPNGEGLPHWPMYDQEEGYLQIGVNTQAAKRLKGEEVAFWNDLLSKEAAKKPPKIKHAEL train_WT_idx002941 train +i- CCC(=O)OCC(COC(=O)CC)OC(=O)CC MLHLVCLALLCHVARGLPTQASHNAQPVINLGYARYQGVRLEAGVDEFLGMRYASPPIGDLRFRAPQDPPANQTLQSATEYGPICIGLDEEESPGDISEDCLFINVFKPSTATSQSKLPVWLFIQGGGYAENSNANYNGTQVIQASDDVIVFVTFNYRVGALGFLASEKVRQNGDLNAGLLDQRKALRWVKQYIEQFGGDPDHIVIHGVSAGAGSVAYHLSAYGGKDEGLFIGAIVESSFWPTQRTVSEMEFQFERFVNDTGCSSARDSLECLREQDIATIQKGNTGSPFPGGSSSPLPDWYFLPVTDGSLVPDELYNAFDAGNFIKVPVLVGDDTDEGSNFAYNASSSADVSRFFKNNYPNLTSQQLNEINQVYPRGKLLPRHAAYFGASSAAYGDATFTCPGNHVASSAARYLPNSVWNYRVNIIDESNIAGGIGVPHTFELPAIFGAGSTGTLSSDSSYLTYNAAIIPVTMHYFISFVQTLNPNTYRYATAPEWNTWGNGQRLRLQTNDTAMEAVPESSLQDCAFWKSLTVPMEV train_WT_idx002942 train +guaiacol CCC(=O)OCC(COC(=O)CC)OC(=O)CC MVLKQRANYLGFLIVFFTAFLVEAVPIKRQSNSTVDSLPPLIPSRTSAPSSSPSTTDPEAPAMSRNGPLPSDVETKYGMALNATSYPDSVVQAMSIDGGIRAATSQEINELTYYTTLSANSYCRTVIPGATWDCIHCDATEDLKIIKTWSTLIYDTNAMVARGDSEKTIYIVFRGSSSIRNWIADLTFVPVSYPPVSGTKVHKGFLDSYGEVQNELVATVLDQFKQYPSYKVAVTGHSLGGATALLCALDLYQREEGLSSSNLFLYTQGQPRVGDPAFANYVVSTGIPYRRTVNERDIVPHLPPAAFGFLHAGEEYWITDNSPETVQVCTSDLETSDCSNSIVPFTSVLDHLSYFGINTGLCT train_WT_idx002943 train +1,2,3-trihydroxybenzene CCC(=O)OCC(COC(=O)CC)OC(=O)CC MRSSLVLFFVSAWTALASPIRREVSQDLFNQFNLFAQYSAAAYCGKNNDAPAGTNITCTGNACPEVEKADATFLYSFEDSGVGDVTGFLALDNTNKLIVLSFRGSRSIENWIGNLNFDLKEINDICSGCRGHDGFTSSWRSVADTLRQKVEDAVREHPDYRVVFTGHSLGGALATVAGADLRGNGYDIDVFSYGAPRVGNRAFAEFLTVQTGGTLYRITHTNDIVPRLPPREFGYSHSSPEYWIKSGTLVPVTRNDIVKIEGIDATGGNNQPNIPDIPAHLWYFGLIGTCL train_WT_idx002944 train +cu2+ CCC(=O)OCC(COC(=O)CC)OC(=O)CC AEVCYSHLGCFSDEKPWAGTSQRPIKSLPSDPKKINTRFLLYTNENQNSYQLITATDIATIKASNFNLNRKTRFIIHGFTDSGENSWLSDMCKNMFQVEKVNCICVDWKGGSKAQYSQASQNIRVVGAEVAYLVQVLSTSLNYAPENVHIIGHSLGAHTAGEAGKRLNGLVGRITGLDPAEPYFQDTPEEVRLDPSDAKFVDVIHTDISPILPSLGFGMSQKVGHMDFFPNGGKDMPGCKTGISCNHHRSIEYYHSSILNPEGFLGYPCASYDEFQESGCFPCPAKGCPKMGHFADQYPGKTNAVEQTFFLNTGASDNFTRWRYKVTVTLSGEKDPSGNINVALLGKNGNSAQYQVFKGTLKPDASYTNSIDVELNVGTIQKVTFLWKRSGISVSKPKMGASRITVQSGKDGTKYNFCSSDIVQENVEQTLSPC train_WT_idx002945 train +2,6-dimethoxyphenol C=COC(=O)CC MWLLPLVLTSLASSATWAGQPASPPVVDTAQGRVLGKYVSLEGLAQPVAVFLGVPFAKPPLGSLRFAPPQPAEPWSFVKNTTSYPPMCCQDPVVEQMTSDLFTNGKERLTLEFSEDCLYLNIYTPADLTKRGRLPVMVWIHGGGLVLGGAPMYDGVVLAAHENVVVVAIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALHWVQENIANFGGDPGSVTIFGESAGGESVSVLVLSPLAKNLFHRAISESGVALTVALVRKDMKAAAKQIAVLAGCKTTTSAVFVHCLRQKSEDELLDLTLKMKFLTLDFHGDQRESHPFLPTVVDGVLLPKMPEEILAEKDFNTVPYIVGINKQEFGWLLPTMMGFPLSEGKLDQKTATSLLWKSYPIANIPEELTPVATDKYLGGTDDPVKKKDLFLDLMGDVVFGVPSVTVARQHRDAGAPTYMYEFQYRPSFSSDKKPKTVIGDHGDEIFSVFGFPLLKGDAPEEEVSLSKTVMKFWANFARSGNPNGEGLPHWPMYDQEEGYLQIGVNTQAAKRLKGEEVAFWNDLLSKEAAKKPPKIKHAEL train_WT_idx002946 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) C=COC(=O)CC MPLDPVIQQVLDQLNRMPAPDYKHLSAQQFRSQQSLFPPVKKEPVAEVREFDMDLPGRTLKVRMYRPEGVEPPYPALVYYHGGGWVVGDLETHDPVCRVLAKDGRAVVFSVDYRLAPEHKFPAAVEDAYDALQWIAERAADFHLDPARIAVGGDSAGGNLAAVTSILAKERGGPALAFQLLIYPSTGYDPAHPPASIEENAEGYLLTGGMMLWFRDQYLNSLEELTHPWFSPVLYPDLSGLPPAYIATAQYDPLRDVGKLYAEALNKAGVKVEIENFEDLIHGFAQFYSLSPGATKALVRIAEKLRDALA train_WT_idx002947 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) C=COC(=O)CC MLDMPIDPVYYQLAEYFDSLPKFDQFSSAREYREAINRIYEERNRQLSQHERVERVEDRTIKGRNGDIRVRVYQQKPDSPVLVYYHGGGFVICSIESHDALCRRIARLSNSTVVSVDYRLAPEHKFPAAVYDCYDATKWVAENAEELRIDPSKIFVGGDSAGGNLAAAVSIMARDSGEDFIKHQILIYPVVNFVAPTPSLLEFGEGLWILDQKIMSWFSEQYFSREEDKFNPLASVIFADLENLPPALIITAEYDPLRDEGEVFGQMLRRAGVEASIVRYRGVLHGFINYYPVLKAARDAINQIAALLVFD train_WT_idx002948 train +2,6-dimethoxyphenol C=COC(=O)CC MVLKQRANYLGFLIVFFTAFLVEAVPIKRQSNSTVDSLPPLIPSRTSAPSSSPSTTDPEAPAMSRNGPLPSDVETKYGMALNATSYPDSVVQAMSIDGGIRAATSQEINELTYYTTLSANSYCRTVIPGATWDCIHCDATEDLKIIKTWSTLIYDTNAMVARGDSEKTIYIVFRGSSSIRNWIADLTFVPVSYPPVSGTKVHKGFLDSYGEVQNELVATVLDQFKQYPSYKVAVTGHSLGGATALLCALDLYQREEGLSSSNLFLYTQGQPRVGDPAFANYVVSTGIPYRRTVNERDIVPHLPPAAFGFLHAGEEYWITDNSPETVQVCTSDLETSDCSNSIVPFTSVLDHLSYFGINTGLCT train_WT_idx002949 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) C=COC(=O)CCC MWLLPLVLTSLASSATWAGQPASPPVVDTAQGRVLGKYVSLEGLAQPVAVFLGVPFAKPPLGSLRFAPPQPAEPWSFVKNTTSYPPMCCQDPVVEQMTSDLFTNGKERLTLEFSEDCLYLNIYTPADLTKRGRLPVMVWIHGGGLVLGGAPMYDGVVLAAHENVVVVAIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALHWVQENIANFGGDPGSVTIFGESAGGESVSVLVLSPLAKNLFHRAISESGVALTVALVRKDMKAAAKQIAVLAGCKTTTSAVFVHCLRQKSEDELLDLTLKMKFLTLDFHGDQRESHPFLPTVVDGVLLPKMPEEILAEKDFNTVPYIVGINKQEFGWLLPTMMGFPLSEGKLDQKTATSLLWKSYPIANIPEELTPVATDKYLGGTDDPVKKKDLFLDLMGDVVFGVPSVTVARQHRDAGAPTYMYEFQYRPSFSSDKKPKTVIGDHGDEIFSVFGFPLLKGDAPEEEVSLSKTVMKFWANFARSGNPNGEGLPHWPMYDQEEGYLQIGVNTQAAKRLKGEEVAFWNDLLSKEAAKKPPKIKHAEL train_WT_idx002950 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) C=COC(=O)CCC MLHLVCLALLCHVARGLPTQASHNAQPVINLGYARYQGVRLEAGVDEFLGMRYASPPIGDLRFRAPQDPPANQTLQSATEYGPICIGLDEEESPGDISEDCLFINVFKPSTATSQSKLPVWLFIQGGGYAENSNANYNGTQVIQASDDVIVFVTFNYRVGALGFLASEKVRQNGDLNAGLLDQRKALRWVKQYIEQFGGDPDHIVIHGVSAGAGSVAYHLSAYGGKDEGLFIGAIVESSFWPTQRTVSEMEFQFERFVNDTGCSSARDSLECLREQDIATIQKGNTGSPFPGGSSSPLPDWYFLPVTDGSLVPDELYNAFDAGNFIKVPVLVGDDTDEGSNFAYNASSSADVSRFFKNNYPNLTSQQLNEINQVYPRGKLLPRHAAYFGASSAAYGDATFTCPGNHVASSAARYLPNSVWNYRVNIIDESNIAGGIGVPHTFELPAIFGAGSTGTLSSDSSYLTYNAAIIPVTMHYFISFVQTLNPNTYRYATAPEWNTWGNGQRLRLQTNDTAMEAVPESSLQDCAFWKSLTVPMEV train_WT_idx002951 train +syringaldazine C=COC(=O)CCCCCCCCCCC MLPLWTLSLLLGAVAGKEVCYERLGCFSDDSPWSGITERPLHILPWSPKDVNTRFLLYTNENPNNFQEVAADSSSISGSNFKTNRKTRFIIHGFIDKGEENWLANVCKNLFKVESVNCICVDWKGGSRTGYTQASQNIRIVGAEVAYFVEFLQSAFGYSPSNVHVIGHSLGAHAAGEAGRRTNGTIGRITGLDPAEPCFQGTPELVRLDPSDAKFVDVIHTDGAPIVPNLGFGMSQVVGHLDFFPNGGVEMPGCKKNILSQIVDIDGIWEGTRDFAACNHLRSYKYYTDSIVNPDGFAGFPCASYNVFTANKCFPCPSGGCPQMGHYADRYPGKTNDVGQKFYLDTGDASNFARWRYKVSVTLSGKKVTGHILVSLFGNKGNSKQYEIFKGTLKPDSTHSNEFDSDVDVGDLQMVKFIWYNNVINPTLPRVGASKIIVETNVGKQFNFCSPETVREEVLLTLTPC train_WT_idx002952 train +syringaldazine C=COC(=O)CCCCCCCCCCC MRSSLVLFFVSAWTALASPIRREVSQDLFNQFNLFAQYSAAAYCGKNNDAPAGTNITCTGNACPEVEKADATFLYSFEDSGVGDVTGFLALDNTNKLIVLSFRGSRSIENWIGNLNFDLKEINDICSGCRGHDGFTSSWRSVADTLRQKVEDAVREHPDYRVVFTGHSLGGALATVAGADLRGNGYDIDVFSYGAPRVGNRAFAEFLTVQTGGTLYRITHTNDIVPRLPPREFGYSHSSPEYWIKSGTLVPVTRNDIVKIEGIDATGGNNQPNIPDIPAHLWYFGLIGTCL train_WT_idx002953 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) C=COC(=O)CCCCCCCCCCC MAKKDEHLRKPEWLKIKLNTNENYTGLKKLMRENNLHTVCEEAKCPNIHECWAVRRTATFMILGSVCTRACRFCAVKTGLPTELDLQEPERVADSVALMNLKHAVITAVARDDQKDGGAGIFAETVRAIRRKSPFTTIEVLPSDMGGNYDNLKTLMDTRPDILNHNIETVRRLTPRVRARATYDRSLEFLRRAKEMQPDIPTKSSIMIGLGETKEEIIEVMDDLLANNVDIMAIGQYLQPTKKHLKVQKYYHPDEFAELKEIAMQKGFSHCEAGPLVRSSYHADEQVNEASKKRQAQA train_WT_idx002954 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) CCCC(=O)Oc1ccc([N+](=O)[O-])cc1 MRSSLVLFFVSAWTALASPIRREVSQDLFNQFNLFAQYSAAAYCGKNNDAPAGTNITCTGNACPEVEKADATFLYSFEDSGVGDVTGFLALDNTNKLIVLSFRGSRSIENWIGNLNFDLKEINDICSGCRGHDGFTSSWRSVADTLRQKVEDAVREHPDYRVVFTGHSLGGALATVAGADLRGNGYDIDVFSYGAPRVGNRAFAEFLTVQTGGTLYRITHTNDIVPRLPPREFGYSHSSPEYWIKSGTLVPVTRNDIVKIEGIDATGGNNQPNIPDIPAHLWYFGLIGTCL train_WT_idx002955 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) CC(=O)Oc1ccc([N+](=O)[O-])cc1 MSEEVSKNLSETLFVKHKQAKETSALTQYMPTSQSLLDEIKEKNGFSWYRNLRRLQWVWQGVDPIEQEQVLARIASSKHSRTDEQWLDTVMGYHSGNWAYEWTRLGMEHQKRAGEMTNEAASEALFSASLCYSIAGYPHLKSDNLAIQAQVLANSAYLEAAKKSKYIIKQLEIPFEKGKITAHLHLTNTDKPHPVVIVSAGLDSLQTDMWRLFRDHLAKHDIAMLTVDMPSVGYSSKYPLTEDYSRLHQAVLNELFSIPYVDHHRVGLIGFRFGGNAMVRLSFLEQEKIKACVILGAPIHDIFASPQKLQQMPKMYLDVLASRLGKSVVDIYSLSGQMAAWSLKVQGFLSSRKTKVPILAMSLEGDPVSPYSDNQMVAFFSTYGKAKKISSKTITQGYEQSLDLAIKWLEDELLR train_WT_idx002957 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) CCCC(=O)Oc1ccc([N+](=O)[O-])cc1 MIRMALKPLVAACLLASLSTAPQAAPSPYSTLVVFGDSLSDAGQFPDPAGPAGSTSRFTNRVGPTYQNGSGEIFGPTAPMLLGNQLGIAPGDLAASTSPVNAQQGIADGNNWAVGGYRTDQIYDSITAANGSLIERDNTLLRSRDGYLVDRARQGLGADPNALYYITGGGNDFLQGRILNDVQAQQAAGRLVDSVQALQQAGARYIVVWLLPDLGLTPATFGGPLQPFASQLSGTFNAELTAQLSQAGANVIPLNIPLLLKEGMANPASFGLAADQNLIGTCFSGNGCTMNPTYGINGSTPDPSKLLFNDSVHPTITGQRLIADYTYSLLSAPWELTLLPEMAHGTLRAYQDELRSQWQADWENWQNVGQWRGFVGGGGQRLDFDSQDSAASGDGNGYNLTLGGSYRIDEAWRAGVAAGFYRQKLEAGAKDSDYRMNSYMASAFVQYQENRWWADAALTGGYLDYDDLKRKFALGGGERSEKGDTNGHLWAFSARLGYDIAQQADSPWHLSPFVSADYARVEVDGYSEKGASATALDYDDQKRSSKRLGAGLQGKYAFGSDTQLFAEYAHEREYEDDTQDLTMSLNSLPGNRFTLEGYTPQDHLNRVSLGFSQKLAPELSLRGGYNWRKGEDDTQQSVSLALSLDF train_WT_idx002958 train +guaiacol CCCC(=O)Oc1ccc([N+](=O)[O-])cc1 MRKAPLLRFTLASLALACSQALAGPSPYSTLIVFGDSLADAGQFPDLVGGTPGARFTNRDADGNFAPVSPMILGGRLGVAPGDLNPSTSVGIQPDGNNWAVGGYTTQQILDSITTTSETVIPPGNPNAGLVLRERPGYLANGLRADPNALYYLTGGGNDFLQGLVNSPADAVAAGARLAASAQALQQGGARYIMVWLLPDLGQTPNFSGTPQQNPLSLLSAAFNQSLISQLGQIDAQIIPLNIPLLLSEALASPSQFGLASDQNLVGTCYSGDSCVENPVYGINGTTPDPTKLLFNDSVHPTIAGQQLIADYAYSILAAPWELTLLPEMAHASLRAHQDELRNQWQTPWQAVGQWQAFVASGAQDLDFDGQHSAASGDGRGYNLTVGGSYRLNDAWRLGLAGGANRQKLEAGEQDSDYKLNSYMASAFAQYRQDRWWADAALTAGHLDYSDLKRTFALGVNDRSEKGDTDGEAWAMSGRLGYNLAADTSNWQLAPFISADYARVKVDGYDEKSGRSTALGFDDQERTSRRLGVGLLGSVQVLPSTRLFAEVAQEHEFEDDEQDVTMHLTSLPANDFTLTGYTPHSDLTRASLGVSHELVAGVHLRGNYNWRKSDELTQQGISVGVSVDF train_WT_idx002959 train +cu2+ O=C(OCc1ccccc1)C1OC(O)[C@@H](O)C(O)[C@@H]1O MKSTVASALLVLAGTAVQAQSGPWQQCGGIGWQGPFTCVSGHTCQVLNDWYHQCVPGGGPSPPPTSPPPTTPPPTSPPPTSPPPTSPPPTSPPPTSPPPTSPPPTSPPPTSPPPTSPPPTSPPPSSGSCPSTPGGLGSGNQRLPDPFTFHNGNTVTSAADFQCRQREVSSLIQQYELGQFPAPPQSVTSSYSGNTLSITVSDQGRSISFSVSISGGSGSKSPAIIAYGAPSIPVPNGVATIRFNNDDIAAQQSGSSRGQGKFYNLYGSGHSAGAMTAWAWGVARIIDALEKTPAAGIDPTRVGVTGCSRNGKGAMVAGALEPRIALTIPQESGSGGSACWRISNWQGQQGQNVQTPAQIITENVWLGPVFNNHANNVNALPFDHHQLAGLIAPRALYVIENSDMEWLGWTATYGCMAAARTQWEALGALDNFGFSQVGGNQHCSFNSGKQSAELNAFINKFLLQSGGGTTSILRTERNHGSFNLAEWTPWNVPNLR train_WT_idx002960 train +2,6-dimethoxyphenol CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1 MESQVRGGTRWKRFAVVMVPSVAATAAIGVALAQGALAASFSVSGQSFKVTAQELNGTGFSQYGAIDQGYTLSGEKTAHPVAVSVFDTARIQKMCQSVVTPNIPLLGSVSLTLTAGDSADPEKQVNAKNLYIDVEDLGADAEFTNIDIGVAGKDISQGPGMKAGEVQKKQANPYGFAQQAEKAKLTDVKQTAWATTAGTFKLPGLKMKLQTGTHECY train_WT_idx002963 train +syringaldazine CCCCCCCCCCCCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1 MESQVRGGTRWKRFAVVMVPSVAATAAIGVALAQGALAASFSVSGQSFKVTAQELNGTGFSQYGAIDQGYTLSGEKTAHPVAVSVFDTARIQKMCQSVVTPNIPLLGSVSLTLTAGDSADPEKQVNAKNLYIDVEDLGADAEFTNIDIGVAGKDISQGPGMKAGEVQKKQANPYGFAQQAEKAKLTDVKQTAWATTAGTFKLPGLKMKLQTGTHECY train_WT_idx002964 train +cu2+ CCCCCCCCCCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1 MESQVRGGTRWKRFAVVMVPSVAATAAIGVALAQGALAASFSVSGQSFKVTAQELNGTGFSQYGAIDQGYTLSGEKTAHPVAVSVFDTARIQKMCQSVVTPNIPLLGSVSLTLTAGDSADPEKQVNAKNLYIDVEDLGADAEFTNIDIGVAGKDISQGPGMKAGEVQKKQANPYGFAQQAEKAKLTDVKQTAWATTAGTFKLPGLKMKLQTGTHECY train_WT_idx002965 train +syringaldazine O=C(O)Cc1ccccc1 MAKLIALTLLGMGLALFRNHQSSYQTRLNALREVQPVELPNCNLVKGIETGSEDLEILPNGLAFISSGLKYPGIKSFNPNSPGKILLMDLNEEDPTVLELGITGSKFDVSSFNPHGISTFTDEDNAMYLLVVNHPDAKSTVELFKFQEEEKSLLHLKTIRHKLLPNLNDIVAVGPEHFYGTNDHYFLDPYLQSWEMYLGLAWSYVVYYSPSEVRVVAEGFDFANGINISPDGKYVYIAELLAHKIHVYEKHANWTLTPLKSLDFNTLVDNISVDPETGDLWVGCHPNGMKIFFYDSENPPASEVLRIQNILTEEPKVTQVYAENGTVLQGSTVASVYKGKLLIGTVFHKALYCEL train_WT_idx002967 train +cu2+ O=C1CCCCO1 MAKLIALTLLGMGLALFRNHQSSYQTRLNALREVQPVELPNCNLVKGIETGSEDLEILPNGLAFISSGLKYPGIKSFNPNSPGKILLMDLNEEDPTVLELGITGSKFDVSSFNPHGISTFTDEDNAMYLLVVNHPDAKSTVELFKFQEEEKSLLHLKTIRHKLLPNLNDIVAVGPEHFYGTNDHYFLDPYLQSWEMYLGLAWSYVVYYSPSEVRVVAEGFDFANGINISPDGKYVYIAELLAHKIHVYEKHANWTLTPLKSLDFNTLVDNISVDPETGDLWVGCHPNGMKIFFYDSENPPASEVLRIQNILTEEPKVTQVYAENGTVLQGSTVASVYKGKLLIGTVFHKALYCEL train_WT_idx002968 train +catechol CCCCCC1CCC(=O)O1 MAKLIALTLLGMGLALFRNHQSSYQTRLNALREVQPVELPNCNLVKGIETGSEDLEILPNGLAFISSGLKYPGIKSFNPNSPGKILLMDLNEEDPTVLELGITGSKFDVSSFNPHGISTFTDEDNAMYLLVVNHPDAKSTVELFKFQEEEKSLLHLKTIRHKLLPNLNDIVAVGPEHFYGTNDHYFLDPYLQSWEMYLGLAWSYVVYYSPSEVRVVAEGFDFANGINISPDGKYVYIAELLAHKIHVYEKHANWTLTPLKSLDFNTLVDNISVDPETGDLWVGCHPNGMKIFFYDSENPPASEVLRIQNILTEEPKVTQVYAENGTVLQGSTVASVYKGKLLIGTVFHKALYCEL train_WT_idx002969 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) CCC1CCC(=O)O1 MAKLIALTLLGMGLALFRNHQSSYQTRLNALREVQPVELPNCNLVKGIETGSEDLEILPNGLAFISSGLKYPGIKSFNPNSPGKILLMDLNEEDPTVLELGITGSKFDVSSFNPHGISTFTDEDNAMYLLVVNHPDAKSTVELFKFQEEEKSLLHLKTIRHKLLPNLNDIVAVGPEHFYGTNDHYFLDPYLQSWEMYLGLAWSYVVYYSPSEVRVVAEGFDFANGINISPDGKYVYIAELLAHKIHVYEKHANWTLTPLKSLDFNTLVDNISVDPETGDLWVGCHPNGMKIFFYDSENPPASEVLRIQNILTEEPKVTQVYAENGTVLQGSTVASVYKGKLLIGTVFHKALYCEL train_WT_idx002970 train +cu2+ CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC MVSFISISQGVSLCLLVSSMMLGSSAVPVSGKSGSSNTAVSASDNAALPPLISSRCAPPSNKGSKSDLQAEPYNMQKNTEWYESHGGNLTSIGKRDDNLVGGMTLDLPSDAPPISLSSSTNSASDGGKVVAATTAQIQEFTKYAGIAATAYCRSVVPGNKWDCVQCQKWVPDGKIITTFTSLLSDTNGYVLRSDKQKTIYLVFRGTNSFRSAITDIVFNFSDYKPVKGAKVHAGFLSSYEQVVNDYFPVVQEQLTAHPTYKVIVTGHSLGGAQALLAGMDLYQREPRLSPKNLSIFTVGGPRVGNPTFAYYVESTGIPFQRTVHKRDIVPHVPPQSFGFLHPGVESWIKSGTSNVQICTSEIETKDCSNSIVPFTSILDHLSYFDINEGSCL train_WT_idx002972 train +syringaldazine CC(=O)Oc1ccc([N+](=O)[O-])cc1 MAKEILVAYGVDIDAVAGWLGSYGGEDSPDDISRGLFAGEVGIPRLLKLFKKYHLPATWFSPGHSIETFSEQMKMIVDAGHEVGAHGYSHENPIAMTAKQEEDVLLKSVELIKDLTGKAPTGYVAPWWEFSNITNELLLKHGFKYDHSLMHNDFTPYYVRVGDSWSKIDYSLEAKDWMKPLIRGVETDLVEIPANWYLDDLPPMMFIKKSPNSFGFVSPHDIGQMWIDQFDWVYREMDYAVFSMTIHPDVSARPQVLLMHEKIIEHINKHEGVRWVTFNEIADDFLKRNPRKK train_WT_idx002974 train +menadione CC(=O)Oc1ccc([N+](=O)[O-])cc1 MKEGKHFVLVHGACHGGWSWYKLKPLLEAAGHKVTALDLAASGTDLRKIEELRTLYDYTLPLMELMESLSADEKVILVGHSLGGMNLGLAMEKYPQKIYAAVFLAAFMPDSVHNSSFVLEQYNERTPAENWLDTQFLPYGSPEEPLTSMFFGPKFLAHKLYQLCSPEDLALASSLVRPSSLFMEDLSKAKYFTDERFGSVKRVYIVCTEDKGIPEEFQRWQIDNIGVTEAIEIKGADHMAMLCEPQKLCASLLEIAHKYN train_WT_idx002975 train +menadione CC(=O)SCC[N+](C)(C)C MRPPQCLLHTPSLASPLLLLLLWLLGGGVGAEGREDAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPGGTGGNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLSDTPEALINAGDFHGLQVLVGVVKDEGSYFLVYGAPGFSKDNESLISRAEFLAGVRVGVPQVSDLAAEAVVLHYTDWLHPEDPARLREALSDVVGDHNVVCPVAQLAGRLAAQGARVYAYVFEHRASTLSWPLWMGVPHGYEIEFIFGIPLDPSRNYTAEEKIFAQRLMRYWANFARTGDPNEPRDPKAPQWPPYTAGAQQYVSLDLRPLEVRRGLRAQACAFWNRFLPKLLSATDTLDEAERQWKAEFHRWSSYMVHWKNQFDHYSKQDRCSDL train_WT_idx002976 train +5-(aziridin-1-yl)-2,4-dinitrobenzamide CCCSC(C)=O MRPPQCLLHTPSLASPLLLLLLWLLGGGVGAEGREDAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPGGTGGNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLSDTPEALINAGDFHGLQVLVGVVKDEGSYFLVYGAPGFSKDNESLISRAEFLAGVRVGVPQVSDLAAEAVVLHYTDWLHPEDPARLREALSDVVGDHNVVCPVAQLAGRLAAQGARVYAYVFEHRASTLSWPLWMGVPHGYEIEFIFGIPLDPSRNYTAEEKIFAQRLMRYWANFARTGDPNEPRDPKAPQWPPYTAGAQQYVSLDLRPLEVRRGLRAQACAFWNRFLPKLLSATDTLDEAERQWKAEFHRWSSYMVHWKNQFDHYSKQDRCSDL train_WT_idx002978 train +1-(beta-d-ribofuranosyl)-1,4-dihydronicotinamide CC[N+](C)(CC)CCCn1c2cc(=N)ccc-2c2ccc([NH3+])cc2c1-c1ccccc1 MRPPQCLLHTPSLASPLLLLLLWLLGGGVGAEGREDAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPGGTGGNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLSDTPEALINAGDFHGLQVLVGVVKDEGSYFLVYGAPGFSKDNESLISRAEFLAGVRVGVPQVSDLAAEAVVLHYTDWLHPEDPARLREALSDVVGDHNVVCPVAQLAGRLAAQGARVYAYVFEHRASTLSWPLWMGVPHGYEIEFIFGIPLDPSRNYTAEEKIFAQRLMRYWANFARTGDPNEPRDPKAPQWPPYTAGAQQYVSLDLRPLEVRRGLRAQACAFWNRFLPKLLSATDTLDEAERQWKAEFHRWSSYMVHWKNQFDHYSKQDRCSDL train_WT_idx002979 train +h2o2 CCC(=O)SCC[N+](C)(C)C MRPPQCLLHTPSLASPLLLLLLWLLGGGVGAEGREDAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPGGTGGNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLSDTPEALINAGDFHGLQVLVGVVKDEGSYFLVYGAPGFSKDNESLISRAEFLAGVRVGVPQVSDLAAEAVVLHYTDWLHPEDPARLREALSDVVGDHNVVCPVAQLAGRLAAQGARVYAYVFEHRASTLSWPLWMGVPHGYEIEFIFGIPLDPSRNYTAEEKIFAQRLMRYWANFARTGDPNEPRDPKAPQWPPYTAGAQQYVSLDLRPLEVRRGLRAQACAFWNRFLPKLLSATDTLDEAERQWKAEFHRWSSYMVHWKNQFDHYSKQDRCSDL train_WT_idx002980 train +h2o2 CC(=O)SCC[N+](C)(C)C MRPPWYPLHTPSLAFPLLFLLLSLLGGGARAEGREDPQLLVRVRGGQLRGIRLKAPGGPVSAFLGIPFAEPPVGSRRFMPPEPKRPWSGVLDATTFQNVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPASPTPVLIWIYGGGFYSGAASLDVYDGRFLAQVEGAVLVSMNYRVGTFGFLALPGSREAPGNVGLLDQRLALQWVQENIAAFGGDPMSVTLFGESAGAASVGMHILSLPSRSLFHRAVLQSGTPNGPWATVSAGEARRRATLLARLVGCPPGGAGGNDTELIACLRTRPAQDLVDHEWHVLPQESIFRFSFVPVVDGDFLSDTPEALINTGDFQDLQVLVGVVKDEGSYFLVYGVPGFSKDNESLISRAQFLAGVRIGVPQASDLAAEAVVLHYTDWLHPEDPTHLRDAMSAVVGDHNVVCPVAQLAGRLAAQGARVYAYIFEHRASTLTWPLWMGVPHGYEIEFIFGLPLDPSLNYTTEERIFAQRLMKYWTNFARTGDPNDPRDSKSPQWPPYTTAAQQYVSLNLKPLEVRRGLRAQTCAFWNRFLPKLLSATDTLDEAERQWKAEFHRWSSYMVHWKNQFDHYSKQERCSDL train_WT_idx002981 train +h2o2 COC(=O)/C=C/c1ccc(O)c(OC)c1 MMLTSAILLLTLGVQLSHADDSSRENFSNRCDQLAKEIHIPNVTVNFVEYVANGTNVTLADNPPSCGQSNQVVLADLCRVAMEVTTSNQSQITLEAWFPENYTGRFLSTGNGGLAGCIQYVDMAYASSMGFATVGANGGHNGTSGESFYHNPDIVEDLSWRSVHTGVVVGKELTKKFYHEGFHKSYYLGCSTGGRQGFKAVQEFVHDFDGVVAGCPAFNFVNLNSWSGHFYPITGNSSADTFLTTAQWTLVQQSVMEQCDSLDGAVDGVIEAIDQCHPVFEQLICRPGQNASECLTGKQVNTAQLVLSPIYGTKGEFLYPRMQPGVENVDMYITYNGDPFAYSTDWYKYVVFSDPNWDPATLNAQDYEIALAQNPSNIQTFEGDLSAFRDAGAKVLTYHGTADPIITGETSKVYYRHVAETMNAAPEELDEFYRYFRIGGMSHCGGGTGATAIGNVLSAQWSNDPDANVLMAMVRWVEEGVAPEYIRGASLGSGPGAKVEYTRRHCKYPTRNVYVGPGNWTDENAWKCIL train_WT_idx002982 train +h2o2 CCCC(=O)Oc1ccc([N+](=O)[O-])cc1 MPPHAARPGPAQNRRGRAMAVITPRRERSSLLSRALRFTAAAATALVTAVSLAAPAHAANPYERGPNPTDALLEARSGPFSVSEERASRFGADGFGGGTIYYPRENNTYGAVAISPGYTGTQASVAWLGERIASHGFVVITIDTNTTLDQPDSRARQLNAALDYMINDASSAVRSRIDSSRLAVMGHSMGGGGTLRLASQRPDLKAAIPLTPWHLNKNWSSVRVPTLIIGADLDTIAPVLTHARPFYNSLPTSISKAYLELDGATHFAPNIPNKIIGKYSVAWLKRFVDNDTRYTQFLCPGPRDGLFGEVEEYRSTCPF train_WT_idx002983 train +nadh CCCC(=O)Oc1ccc([N+](=O)[O-])cc1 MAVMTPRRERSSLLSRALQVTAAAATALVTAVSLAAPAHAANPYERGPNPTDALLEASSGPFSVSEENVSRLSASGFGGGTIYYPRENNTYGAVAISPGYTGTEASIAWLGERIASHGFVVITIDTITTLDQPDSRAEQLNAALNHMINRASSTVRSRIDSSRLAVMGHSMGGGGTLRLASQRPDLKAAIPLTPWHLNKNWSSVTVPTLIIGADLDTIAPVATHAKPFYNSLPSSISKAYLELDGATHFAPNIPNKIIGKYSVAWLKRFVDNDTRYTQFLCPGPRDGLFGEVEEYRSTCPF train_WT_idx002984 train +nadh CC(=O)Oc1ccc([N+](=O)[O-])cc1 MSVTTPRRETSLLSRALRATAAAATAVVATVALAAPAQAANPYERGPNPTESMLEARSGPFSVSEERASRFGADGFGGGTIYYPRENNTYGAIAISPGYTGTQSSIAWLGERIASHGFVVIAIDTNTTLDQPDSRARQLNAALDYMLTDASSAVRNRIDASRLAVMGHSMGGGGTLRLASQRPDLKAAIPLTPWHLNKSWRDITVPTLIIGAEYDTIASVTLHSKPFYNSIPSPTDKAYLELDGASHFAPNITNKTIGMYSVAWLKRFVDEDTRYTQFLCPGPRTGLLSDVEEYRSTCPF train_WT_idx002985 train +nadh CC(=O)Oc1ccc([N+](=O)[O-])cc1 MANPYERGPNPTDALLEASSGPFSVSEENVSRLSASGFGGGTIYYPRENNTYGAVAISPGYTGTEASIAWLGERIASHGFVVITIDTITTLDQPDSRAEQLNAALNHMINRASSTVRSRIDSSRLAVMGHSMGGGGTLRLASQRPDLKAAIPLTPWHLNKNWSSVTVPTLIIGADLDTIAPVATHAKPFYNSLPSSISKAYLELDGATHFAPNIPNKIIGKYSVAWLKRFVDNDTRYTQFLCPGPRDGLFGEVEEYRSTCPF train_WT_idx002986 train +nadh CCCC(=O)Oc1ccc([N+](=O)[O-])cc1 MANPYERGPNPTDALLEARSGPFSVSEERASRFGADGFGGGTIYYPRENNTYGAVAISPGYTGTQASVAWLGERIASHGFVVITIDTNTTLDQPDSRARQLNAALDYMINDASSAVRSRIDSSRLAVMGHSMGGGGTLRLASQRPDLKAAIPLTPWHLNKNWSSVRVPTLIIGADLDTIAPVLTHARPFYNSLPTSISKAYLELDGATHFAPNIPNKIIGKYSVAWLKRFVDNDTRYTQFLCPGPRDGLFGEVEEYRSTCPF train_WT_idx002987 train +nadh CCC(=O)SCC[N+](C)(C)C MHSKVTIICIRFLFWFLLLCMLIGKSHTEDDIIIATKNGKVRGMNLTVFGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKWSDIWNATKYANSCCQNIDQSFPGFHGSEMWNPNTDLSEDCLYLNVWIPAPKPKNATVLIWIYGGGFQTGTSSLHVYDGKFLARVERVIVVSMNYRVGALGFLALPGNPEAPGNMGLFDQQLALQWVQKNIAAFGGNPKSVTLFGESAGAASVSLHLLSPGSHSLFTRAILQSGSFNAPWAVTSLYEARNRTLNLAKLTGCSRENETEIIKCLRNKDPQEILLNEAFVVPYGTPLSVNFGPTVDGDFLTDMPDILLELGQFKKTQILVGVNKDEGTAFLVYGAPGFSKDNNSIITRKEFQEGLKIFFPGVSEFGKESILFHYTDWVDDQRPENYREALGDVVGDYNFICPALEFTKKFSEWGNNAFFYYFEHRSSKLPWPEWMGVMHGYEIEFVFGLPLERRDNYTKAEEILSRSIVKRWANFAKYGNPNETQNNSTSWPVFKSTEQKYLTLNTESTRIMTKLRAQQCRFWTSFFPKVLEMTGNIDEAEWEWKAGFHRWNNYMMDWKNQFNDYTSKKESCVGL train_WT_idx002988 train +nadh CCCC(=O)SCC[N+](C)(C)C MHSKVTIICIRFLFWFLLLCMLIGKSHTEDDIIIATKNGKVRGMNLTVFGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKWSDIWNATKYANSCCQNIDQSFPGFHGSEMWNPNTDLSEDCLYLNVWIPAPKPKNATVLIWIYGGGFQTGTSSLHVYDGKFLARVERVIVVSMNYRVGALGFLALPGNPEAPGNMGLFDQQLALQWVQKNIAAFGGNPKSVTLFGESAGAASVSLHLLSPGSHSLFTRAILQSGSFNAPWAVTSLYEARNRTLNLAKLTGCSRENETEIIKCLRNKDPQEILLNEAFVVPYGTPLSVNFGPTVDGDFLTDMPDILLELGQFKKTQILVGVNKDEGTAFLVYGAPGFSKDNNSIITRKEFQEGLKIFFPGVSEFGKESILFHYTDWVDDQRPENYREALGDVVGDYNFICPALEFTKKFSEWGNNAFFYYFEHRSSKLPWPEWMGVMHGYEIEFVFGLPLERRDNYTKAEEILSRSIVKRWANFAKYGNPNETQNNSTSWPVFKSTEQKYLTLNTESTRIMTKLRAQQCRFWTSFFPKVLEMTGNIDEAEWEWKAGFHRWNNYMMDWKNQFNDYTSKKESCVGL train_WT_idx002989 train +2-methyl-5-hydroxy-1,4-naphthoquinone CCCC(=O)CC(O)=N[C@H]1CCOC1=O MTVKKLYFVPAGRCMLDHSSVNSTLTPGELLDLPVWCYLLETEEGPILVDTGMPESAVNNEGLFNGTFVEGQVLPKMTEEDRIVNILKRVGYEPEDLLYIISSHLHFDHAGGNGAFINTPIIVQRAEYEAAQHSEEYLKECILPNLNYKIIEGDYEVVPGVQLLHTPGHTPGHQSLLIETEKSGPVLLTIDASYTKENFENEVPFAGFDSELALSSIKRLKEVVMKEKPIVFFGHDIEQERGCKVFPEYI train_WT_idx002990 train +1,4-naphthoquinone CCCCCC(O)=N[C@H]1CCOC1=O MTVKKLYFVPAGRCMLDHSSVNSTLTPGELLDLPVWCYLLETEEGPILVDTGMPESAVNNEGLFNGTFVEGQVLPKMTEEDRIVNILKRVGYEPEDLLYIISSHLHFDHAGGNGAFINTPIIVQRAEYEAAQHSEEYLKECILPNLNYKIIEGDYEVVPGVQLLHTPGHTPGHQSLLIETEKSGPVLLTIDASYTKENFENEVPFAGFDSELALSSIKRLKEVVMKEKPIVFFGHDIEQERGCKVFPEYI train_WT_idx002991 train +2,5-dimethyl-1,4-benzoquinone CC(O)CC(O)=N[C@H]1CCOC1=O MTVKKLYFVPAGRCMLDHSSVNSTLTPGELLDLPVWCYLLETEEGPILVDTGMPESAVNNEGLFNGTFVEGQVLPKMTEEDRIVNILKRVGYEPEDLLYIISSHLHFDHAGGNGAFINTPIIVQRAEYEAAQHSEEYLKECILPNLNYKIIEGDYEVVPGVQLLHTPGHTPGHQSLLIETEKSGPVLLTIDASYTKENFENEVPFAGFDSELALSSIKRLKEVVMKEKPIVFFGHDIEQERGCKVFPEYI train_WT_idx002992 train +2,3-dichloro-1,4-naphthoquinone CCCCCCCC(O)=N[C@H]1CCOC1=O MTVKKLYFVPAGRCMLDHSSVNSTLTPGELLDLPVWCYLLETEEGPILVDTGMPESAVNNEGLFNGTFVEGQVLPKMTEEDRIVNILKRVGYEPEDLLYIISSHLHFDHAGGNGAFINTPIIVQRAEYEAAQHSEEYLKECILPNLNYKIIEGDYEVVPGVQLLHTPGHTPGHQSLLIETEKSGPVLLTIDASYTKENFENEVPFAGFDSELALSSIKRLKEVVMKEKPIVFFGHDIEQERGCKVFPEYI train_WT_idx002993 train +hexacyanoferrate(iii) CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)OCc1cccc(Oc2ccccc2)c1 MTVTDIILIHGALNRGACYDAVVPLLEARGYRVHAPDLTGHTPGDGGHLSVVDMEHYTRPVADILARAEGQSILLGHSLGGASISWLAQHHPDKVAGLIYLTAVLTAPGITPETFVLPGEPNRGTPHALDLIQPVDEGRGLQADFSRLERLREVFMGDYPGEGMPPAEQFIQTQSTVPFGTPNPMEGRALEIPRLYIEALDDVVIPIAVQRQMQKEFPGPVAVVSLPASHAPYYSMPERLAEAIADFADAPAEYRQTATKAGPDRPAGADGGRADRADLP train_WT_idx002994 train +2-hydroxy-1,4-naphthoquinone CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C MTVTDIILIHGALNRGACYDAVVPLLEARGYRVHAPDLTGHTPGDGGHLSVVDMEHYTRPVADILARAEGQSILLGHSLGGASISWLAQHHPDKVAGLIYLTAVLTAPGITPETFVLPGEPNRGTPHALDLIQPVDEGRGLQADFSRLERLREVFMGDYPGEGMPPAEQFIQTQSTVPFGTPNPMEGRALEIPRLYIEALDDVVIPIAVQRQMQKEFPGPVAVVSLPASHAPYYSMPERLAEAIADFADAPAEYRQTATKAGPDRPAGADGGRADRADLP train_WT_idx002995 train +br- CC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1 MTVTDIILIHGALNRGACYDAVVPLLEARGYRVHAPDLTGHTPGDGGHLSVVDMEHYTRPVADILARAEGQSILLGHSLGGASISWLAQHHPDKVAGLIYLTAVLTAPGITPETFVLPGEPNRGTPHALDLIQPVDEGRGLQADFSRLERLREVFMGDYPGEGMPPAEQFIQTQSTVPFGTPNPMEGRALEIPRLYIEALDDVVIPIAVQRQMQKEFPGPVAVVSLPASHAPYYSMPERLAEAIADFADAPAEYRQTATKAGPDRPAGADGGRADRADLP train_WT_idx002996 train +h2o2 Cc1c(COC(=O)[C@@H]2[C@H](/C=C(\Cl)C(F)(F)F)C2(C)C)cccc1-c1ccccc1 MTVTDIILIHGALNRGACYDAVVPLLEARGYRVHAPDLTGHTPGDGGHLSVVDMEHYTRPVADILARAEGQSILLGHSLGGASISWLAQHHPDKVAGLIYLTAVLTAPGITPETFVLPGEPNRGTPHALDLIQPVDEGRGLQADFSRLERLREVFMGDYPGEGMPPAEQFIQTQSTVPFGTPNPMEGRALEIPRLYIEALDDVVIPIAVQRQMQKEFPGPVAVVSLPASHAPYYSMPERLAEAIADFADAPAEYRQTATKAGPDRPAGADGGRADRADLP train_WT_idx002997 train +mn2+ CC(=O)Oc1ccc([N+](=O)[O-])cc1 MTVTDIILIHGALNRGACYDAVVPLLEARGYRVHAPDLTGHTPGDGGHLSVVDMEHYTRPVADILARAEGQSILLGHSLGGASISWLAQHHPDKVAGLIYLTAVLTAPGITPETFVLPGEPNRGTPHALDLIQPVDEGRGLQADFSRLERLREVFMGDYPGEGMPPAEQFIQTQSTVPFGTPNPMEGRALEIPRLYIEALDDVVIPIAVQRQMQKEFPGPVAVVSLPASHAPYYSMPERLAEAIADFADAPAEYRQTATKAGPDRPAGADGGRADRADLP train_WT_idx002998 train +h2o2 [Zn+2] MVTLIVATTADPASINPAAALLAMPGWTAGPILPPDIKSFSNKQTRVIQHDRSIVKEDDLDLRWEEATGEVVDEVIFLSRHTAVSNRPALTVHPIGVLHLKDGESPPQGGKPGWAALPSTRIGPWFRLLKKMAEAHGLVPEFEITLEATHHGPITNKPTMFLEIGSTEEYWKRQDAAQVMALLMWEGLGLGGSEEVGKWKSETGKRKVLLGIGGGHYAPRHMDIALKDDIWVGHLLSGYSLPMEDPTQTKTTPGENYIGGNWRQSIKAAFEATKASFPGGEILAHLDHKSFKGWQKKAITEFLAEESINVGKPNDFT train_WT_idx002999 train +h2o2 N[C@@H](CCC(O)=N[C@@H](CSC=O)C(O)=NCC(=O)O)C(=O)O MELIEKHVSFGGWQNMYRHYSQSLKCEMNVGVYLPPKAANEKLPVLYWLSGLTCNEQNFITKSGMQRYAAEHNIIVVAPDTSPRGSHVADADRYDLGQGAGFYLNATQAPWNEHYKMYDYIRNELPDLVMHHFPATAKKSISGHSMGGLGALVLALRNPDEYVSVSAFSPIVSPSQVPWGQQAFAAYLAENKDAWLDYDPVSLISQGQRVAEIMVDQGLSDDFYAEQLRTPNLEKICQEMNIKTLIRYHEGYDHSYYFVSSFIGEHIAYHANKLNMR train_WT_idx003000 train +h2o2 C[C@@H](O)C(=O)SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O MEMLEEHRCFEGWQQRWRHDSSTLNCPMTFSIFLPPPRDHTPPPVLYWLSGLTCNDENFTTKAGAQRVAAELGIVLVMPDTSPRGEKVANDDGYDLGQGAGFYLNATQPPWATHYRMYDYLRDELPALVQSQFNVSDRCAISGHSMGGHGALIMALKNPGKYTSVSAFAPIVNPCSVPWGIKAFSSYLGEDKNAWLEWDSCALMYASNAQDAIPTLIDQGDNDQFLADQLQPAVLAEAARQKAWPMTLRIQPGYDHSYYFIASFIEDHLRFHAQYLLK train_WT_idx003002 train +2,6-dimethoxyphenol N[C@@H](CCC(O)=N[C@@H](CSC=O)C(O)=NCC(=O)O)C(=O)O MEMLEEHRCFEGWQQRWRHDSSTLNCPMTFSIFLPPPRDHTPPPVLYWLSGLTCNDENFTTKAGAQRVAAELGIVLVMPDTSPRGEKVANDDGYDLGQGAGFYLNATQPPWATHYRMYDYLRDELPALVQSQFNVSDRCAISGHSMGGHGALIMALKNPGKYTSVSAFAPIVNPCSVPWGIKAFSSYLGEDKNAWLEWDSCALMYASNAQDAIPTLIDQGDNDQFLADQLQPAVLAEAARQKAWPMTLRIQPGYDHSYYFIASFIEDHLRFHAQYLLK train_WT_idx003003 train +2,6-dimethoxyphenol CCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1 MEMLEEHRCFEGWQQRWRHDSSTLNCPMTFSIFLPPPRDHTPPPVLYWLSGLTCNDENFTTKAGAQRVAAELGIVLVMPDTSPRGEKVANDDGYDLGQGAGFYLNATQPPWATHYRMYDYLRDELPALVQSQFNVSDRCAISGHSMGGHGALIMALKNPGKYTSVSAFAPIVNPCSVPWGIKAFSSYLGEDKNAWLEWDSCALMYASNAQDAIPTLIDQGDNDQFLADQLQPAVLAEAARQKAWPMTLRIQPGYDHSYYFIASFIEDHLRFHAQYLLK train_WT_idx003004 train +reactive black 5 CCCCCC/C=C\CCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MIRRCFQVAARLGHHRGLLEAPRILPRLNPASAFGSSTDSMFSRFLPEKTDLKDYALPNASWCSDMLSLYQEFLEKTKSSGWIKLPSFKSNRDHIRGLKLPSGLAVSSDKGDCRIFTRCIQVEGQGFEYVIFFQPTQKKSVCLFQPGSYLEGPPGFAHGGSLAAMMDETFSKTAFLAGEGLFTLSLNIRFKNLIPVDSLVVMDVELDKIEDQKLYMSCIAHSRDQQTVYAKSSGVFLQLQLEEESPQ train_WT_idx003005 train +h2o2 CCCCCCCCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MIRRCFQVAARLGHHRGLLEAPRILPRLNPASAFGSSTDSMFSRFLPEKTDLKDYALPNASWCSDMLSLYQEFLEKTKSSGWIKLPSFKSNRDHIRGLKLPSGLAVSSDKGDCRIFTRCIQVEGQGFEYVIFFQPTQKKSVCLFQPGSYLEGPPGFAHGGSLAAMMDETFSKTAFLAGEGLFTLSLNIRFKNLIPVDSLVVMDVELDKIEDQKLYMSCIAHSRDQQTVYAKSSGVFLQLQLEEESPQ train_WT_idx003006 train +h2o2 CCCCC/C=C\C/C=C\CCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MIRRCFQVAARLGHHRGLLEAPRILPRLNPASAFGSSTDSMFSRFLPEKTDLKDYALPNASWCSDMLSLYQEFLEKTKSSGWIKLPSFKSNRDHIRGLKLPSGLAVSSDKGDCRIFTRCIQVEGQGFEYVIFFQPTQKKSVCLFQPGSYLEGPPGFAHGGSLAAMMDETFSKTAFLAGEGLFTLSLNIRFKNLIPVDSLVVMDVELDKIEDQKLYMSCIAHSRDQQTVYAKSSGVFLQLQLEEESPQ train_WT_idx003007 train +reactive black 5 CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MIRRCFQVAARLGHHRGLLEAPRILPRLNPASAFGSSTDSMFSRFLPEKTDLKDYALPNASWCSDMLSLYQEFLEKTKSSGWIKLPSFKSNRDHIRGLKLPSGLAVSSDKGDCRIFTRCIQVEGQGFEYVIFFQPTQKKSVCLFQPGSYLEGPPGFAHGGSLAAMMDETFSKTAFLAGEGLFTLSLNIRFKNLIPVDSLVVMDVELDKIEDQKLYMSCIAHSRDQQTVYAKSSGVFLQLQLEEESPQ train_WT_idx003008 train +prostamide h2 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])O)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)Cc1cccc([O-])c1 MTSMTQSLREVIKAMTKARNFERVLGKITLVSAAPGKVICEMKVEEEHTNAIGTLHGGLTATLVDNISTMALLCTERGAPGVSVDMNITYMSPAKLGEDIVITAHVLKQGKTLAFTSVDLTNKATGKLIAQGRHTKHLGN train_WT_idx003010 train +t-butylhydroperoxide CCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MTSMTQSLREVIKAMTKARNFERVLGKITLVSAAPGKVICEMKVEEEHTNAIGTLHGGLTATLVDNISTMALLCTERGAPGVSVDMNITYMSPAKLGEDIVITAHVLKQGKTLAFTSVDLTNKATGKLIAQGRHTKHLGN train_WT_idx003011 train +cumene hydroperoxide C/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MTSMTQSLREVIKAMTKARNFERVLGKITLVSAAPGKVICEMKVEEEHTNAIGTLHGGLTATLVDNISTMALLCTERGAPGVSVDMNITYMSPAKLGEDIVITAHVLKQGKTLAFTSVDLTNKATGKLIAQGRHTKHLGN train_WT_idx003012 train +cumene hydroperoxide CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MTSMTQSLREVIKAMTKARNFERVLGKITLVSAAPGKVICEMKVEEEHTNAIGTLHGGLTATLVDNISTMALLCTERGAPGVSVDMNITYMSPAKLGEDIVITAHVLKQGKTLAFTSVDLTNKATGKLIAQGRHTKHLGN train_WT_idx003013 train +nadh CCCCCCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MTSMTQSLREVIKAMTKARNFERVLGKITLVSAAPGKVICEMKVEEEHTNAIGTLHGGLTATLVDNISTMALLCTERGAPGVSVDMNITYMSPAKLGEDIVITAHVLKQGKTLAFTSVDLTNKATGKLIAQGRHTKHLGN train_WT_idx003015 train +h2o2 CCCCCC/C=C\CCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MTSMTQSLREVIKAMTKARNFERVLGKITLVSAAPGKVICEMKVEEEHTNAIGTLHGGLTATLVDNISTMALLCTERGAPGVSVDMNITYMSPAKLGEDIVITAHVLKQGKTLAFTSVDLTNKATGKLIAQGRHTKHLGN train_WT_idx003016 train +h2o2 CCCCCCCCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MTSMTQSLREVIKAMTKARNFERVLGKITLVSAAPGKVICEMKVEEEHTNAIGTLHGGLTATLVDNISTMALLCTERGAPGVSVDMNITYMSPAKLGEDIVITAHVLKQGKTLAFTSVDLTNKATGKLIAQGRHTKHLGN train_WT_idx003017 train +h2o2 CCCCCCCC/C=C\CCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MTSMTQSLREVIKAMTKARNFERVLGKITLVSAAPGKVICEMKVEEEHTNAIGTLHGGLTATLVDNISTMALLCTERGAPGVSVDMNITYMSPAKLGEDIVITAHVLKQGKTLAFTSVDLTNKATGKLIAQGRHTKHLGN train_WT_idx003018 train +h2o2 CCCCC/C=C\C/C=C\CCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MTSMTQSLREVIKAMTKARNFERVLGKITLVSAAPGKVICEMKVEEEHTNAIGTLHGGLTATLVDNISTMALLCTERGAPGVSVDMNITYMSPAKLGEDIVITAHVLKQGKTLAFTSVDLTNKATGKLIAQGRHTKHLGN train_WT_idx003019 train +h2o2 CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MTSMTQSLREVIKAMTKARNFERVLGKITLVSAAPGKVICEMKVEEEHTNAIGTLHGGLTATLVDNISTMALLCTERGAPGVSVDMNITYMSPAKLGEDIVITAHVLKQGKTLAFTSVDLTNKATGKLIAQGRHTKHLGN train_WT_idx003020 train +h2o2 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1cccc(O)c1 MTSMTQSLREVIKAMTKARNFERVLGKITLVSAAPGKVICEMKVEEEHTNAIGTLHGGLTATLVDNISTMALLCTERGAPGVSVDMNITYMSPAKLGEDIVITAHVLKQGKTLAFTSVDLTNKATGKLIAQGRHTKHLGN train_WT_idx003022 train +h2o2 CCC(O)C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MTSMTQSLREVIKAMTKARNFERVLGKITLVSAAPGKVICEMKVEEEHTNAIGTLHGGLTATLVDNISTMALLCTERGAPGVSVDMNITYMSPAKLGEDIVITAHVLKQGKTLAFTSVDLTNKATGKLIAQGRHTKHLGN train_WT_idx003023 train +n-acetyl-l-tryptophanamide CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CCCC(=O)O MTSMTQSLREVIKAMTKARNFERVLGKITLVSAAPGKVICEMKVEEEHTNAIGTLHGGLTATLVDNISTMALLCTERGAPGVSVDMNITYMSPAKLGEDIVITAHVLKQGKTLAFTSVDLTNKATGKLIAQGRHTKHLGN train_WT_idx003024 train +n-acetyl-l-tryptophanamide CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)C[C@@](C)(O)CC(=O)O MTSMTQSLREVIKAMTKARNFERVLGKITLVSAAPGKVICEMKVEEEHTNAIGTLHGGLTATLVDNISTMALLCTERGAPGVSVDMNITYMSPAKLGEDIVITAHVLKQGKTLAFTSVDLTNKATGKLIAQGRHTKHLGN train_WT_idx003025 train +n-acetyl-l-tryptophanamide CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1cc(O)ccc1O MHRTSNGSHATGGNLPDVASHYPVAYEQTLDGTVGFVIDEMTPERATASVEVTDTLRQRWGLVHGGAYCALAEMLATEATVAVVHEKGMMAVGQSNHTSFFRPVKEGHVRAEAVRIHAGSTTWFWDVSLRDDAGRLCAVSSMSIAVRPRRD train_WT_idx003027 train +n-acetyl-l-tryptophanamide CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MHRTSNGSHATGGNLPDVASHYPVAYEQTLDGTVGFVIDEMTPERATASVEVTDTLRQRWGLVHGGAYCALAEMLATEATVAVVHEKGMMAVGQSNHTSFFRPVKEGHVRAEAVRIHAGSTTWFWDVSLRDDAGRLCAVSSMSIAVRPRRD train_WT_idx003028 train +n-acetyl-l-tryptophanamide CCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MHRTSNGSHATGGNLPDVASHYPVAYEQTLDGTVGFVIDEMTPERATASVEVTDTLRQRWGLVHGGAYCALAEMLATEATVAVVHEKGMMAVGQSNHTSFFRPVKEGHVRAEAVRIHAGSTTWFWDVSLRDDAGRLCAVSSMSIAVRPRRD train_WT_idx003029 train +n-acetyl-l-tryptophanamide CCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MHRTSNGSHATGGNLPDVASHYPVAYEQTLDGTVGFVIDEMTPERATASVEVTDTLRQRWGLVHGGAYCALAEMLATEATVAVVHEKGMMAVGQSNHTSFFRPVKEGHVRAEAVRIHAGSTTWFWDVSLRDDAGRLCAVSSMSIAVRPRRD train_WT_idx003030 train +h2o2 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccc(O)cc1 MEGKVYHFRVKFGDTDAAGIVFYPNYYKWMDEACHHFLTELGFPTSELIDKKIGFPIVEATCQFKAPLLFADHVFIRTSIRELKDKSFILEHHFIKQGRVIASGHEKRVWANFSNGKLAVCPIPSSVRVAFANIGTCE train_WT_idx003031 train +h2o2 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)Cc1ccccc1 MEGKVYHFRVKFGDTDAAGIVFYPNYYKWMDEACHHFLTELGFPTSELIDKKIGFPIVEATCQFKAPLLFADHVFIRTSIRELKDKSFILEHHFIKQGRVIASGHEKRVWANFSNGKLAVCPIPSSVRVAFANIGTCE train_WT_idx003033 train +h2o2 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])O)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)Cc1cccc([O-])c1 MEGKVYHFRVKFGDTDAAGIVFYPNYYKWMDEACHHFLTELGFPTSELIDKKIGFPIVEATCQFKAPLLFADHVFIRTSIRELKDKSFILEHHFIKQGRVIASGHEKRVWANFSNGKLAVCPIPSSVRVAFANIGTCE train_WT_idx003034 train +h2o2 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccc(O)cc1 MARSITMQQRIEFGDCDPAGIVWFPNYHRWLDAASRNYFIKCGLPPWRQTVVERGIVGTPIVSCNASFVCTASYDDVLTIETCIKEWRRKSFVQRHSVSRTTPGGDVQLVMRADEIRVFAMNDGERLRAIEVPADYIELCS train_WT_idx003036 train +h2o2 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccccc1 MARSITMQQRIEFGDCDPAGIVWFPNYHRWLDAASRNYFIKCGLPPWRQTVVERGIVGTPIVSCNASFVCTASYDDVLTIETCIKEWRRKSFVQRHSVSRTTPGGDVQLVMRADEIRVFAMNDGERLRAIEVPADYIELCS train_WT_idx003037 train +h2o2 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccc(Cl)cc1 MARSITMQQRIEFGDCDPAGIVWFPNYHRWLDAASRNYFIKCGLPPWRQTVVERGIVGTPIVSCNASFVCTASYDDVLTIETCIKEWRRKSFVQRHSVSRTTPGGDVQLVMRADEIRVFAMNDGERLRAIEVPADYIELCS train_WT_idx003038 train +h2o2 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccc(F)cc1 MARSITMQQRIEFGDCDPAGIVWFPNYHRWLDAASRNYFIKCGLPPWRQTVVERGIVGTPIVSCNASFVCTASYDDVLTIETCIKEWRRKSFVQRHSVSRTTPGGDVQLVMRADEIRVFAMNDGERLRAIEVPADYIELCS train_WT_idx003039 train +h2o2 C[C@@H](O)C(=O)SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O MVVGRGLLGRRSLAALGAACARRGLGPALLGVFCHTDLRKNLTVDEGTMKVEVLPALTDNYMYLVIDDETKEAAIVDPVQPQKVVDAARKHGVKLTTVLTTHHHWDHAGGNEKLVKLESGLKVYGGDDRIGALTHKITHLSTLQVGSLNVKCLATPCHTSGHICYFVSKPGGSEPPAVFTGDTLFVAGCGKFYEGTADEMCKALLEVLGRLPPDTRVYCGHEYTINNLKFARHVEPGNAAIREKLAWAKEKYSIGEPTVPSTLAEEFTYNPFMRVREKTVQQHAGETDPVTTMRAVRREKDQFKMPRD train_WT_idx003040 train +h2o2 C[C@@H](O)C(=O)SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O MKIFHVPCLQDNYSYLIIDESTGDAAVVDPVDPEKVIASAEKHQAKIKFVLTTHHHWDHAGGNEKIKQLVPDIKVYGGSLDKVKGCTDAVDNGDKLTLGQDINILALHTPCHTKGHISYYVNGKEGENPAVFTGDTLFVAGCGKFFEGTAEQMYQSLCVTLAALPKPTQVYCGHEYTVKNLEFALTVEPNNGKIQQKLAWARQQRQADLPTIPSTLEEELETNPFMRVDKPEIQEKLGCKSPIDTMREVRNKKDQWRG train_WT_idx003042 train +h2o2 C[C@@H](O)C(=O)SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O MVLGRGSLCLRSLSALGATCARRGLGQALLGLSLCHSDFRKNLTVQQDIMKVELLPALTDNYMYLIIDEDTQEAAIVDPVQPQKVIEAAKKHHVKLTTVLTTHHHWDHAGGNEKLVKLEPGLKVYGGDDRIGALTHKVTHLSTLQVGSLSVKCLSTPCHTSGHICYFVSKPGSSEPSAVFTGDTLFVAGCGKFYEGTADEMYKALLEVLGRLPPDTKVYCGHEYTVNNLKFARHVEPGNAAIQEKLAWAKEKYAIGEPTVPSTLAEEFTYNPFMRVKEKTVQQHAGETDPVTTMRAIRREKDQFKVPRD train_WT_idx003043 train +h2o2 [Fe+2] MNLNSIPAFQDNYIWVLTNDEGRCVIVDPGEAAPVLKAIAEHKWMPEAIFLTHHHHDHVGGVKELLQHFPQMTVYGPAETQDKGATHLVGDGDTIRVLGEKFTLFATPGHTLGHVCYFSRPYLFCGDTLFSGGCGRLFEGTPSQMYQSLMKINSLPDDTLICCAHEYTLANIKFALSILPHDSFINEYYRKVKELRVKKQMTLPVILKNERKINLFLRTEDIDLINEINKETILQQPEARFAWLRSKKDTF train_WT_idx003044 train +h2o2 C[C@@H](O)C(=O)SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O MQVKSIKMRWESGGVNYCYLLSDSKNKKSWLIDPAEPPEVLPELTEDEKISVEAIVNTHHHYDHADGNADILKYLKEKNPTSKVEVIGGSKDCPKVTIIPENLKKLHLGDLEITCIRTPCHTRDSICYYVKDPTTDERCIFTGDTLFTAGCGRFFEGTGEEMDIALNNSILETVGRQNWSKTRVYPGHEYTSDNVKFVRKIYPQVGENKALDELEQFCSKHEVTAGRFTLKDEVEFNPFMRLEDPKVQKAAGDTNNSWDRAQIMDKLRAMKNRM train_WT_idx003045 train +h2o2 C[C@@H](O)C(=O)SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O MKFLLQQIRNMHVKPIKMRWLTGGVNYSYLLSTEDRRNSWLIDPAEPLEVSPKLSAEEKKSIDAIVNTHHHYDHSGGNLALYSILCQENSGHDIKIIGGSKSSPGVTEVPDNLQQYHLGNLRVTCIRTPCHTKDSICYYIKDLETGEQCIFTGDTLFIAGCGRFFEGTGRDMDMALNQIMLRAVGETNWNKVKIYPGHEYTKGNVSFIRAKIYSDIGQNKEFDALEQYCKSNECTTGHFTLRDELGYNPFMRLDDRAVRLAVGDTAGTYPRSVVMQELRKLKNAM train_WT_idx003046 train +h2o2 O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1 MKQSTIALALLPLLFTPVTKARTPEMPVLENRAAQGDITAPGGARRLTGDQTAALRDSLSDKPAKNIILLIGDGMGDSEITAARNYAEGAGGFFKGIDALPLTGQYTHYALNKKTGKPDYVTDSAASATAWSTGVKTYNGALGVDIHEKDHPTILEMAKAAGLATGNVSTAELQDATPAALVAHVTSRKCYGPSATSEKCPGNALEKGGKGSITEQLLNARADVTLGGGAKTFAETATAGEWQGKTLREQAQARGYQLVSDAASLNSVTEANQQKPLLGLFADGNMPVRWLGPKATYHGNIDKPAVTCTPNPQRNDSVPTLAQMTDKAIELLSKNEKGFFLQVEGASIDKQDHAANPCGQIGETVDLDEAVQRALEFAKKEGNTLVIVTADHAHASQIVAPDTKAPGLTQALNTKDGAVMVMSYGNSEEDSQEHTGSQLRIAAYGPHAANVVGLTDQTDLFYTMKAALGLK train_WT_idx003047 train +h2o2 [Mg+2] MKCIAIDLDGTLLNKESVISAENREAIKRAVDAGILVTICTGRATFDVKALLDDLDIPIIAANGGTIHDTGYRLISRTLMDQEAGKAIADYLLSKNIYFEVYTDDHLLSPFDGEAKLHAELDILKSANPNEQTDDLWQGAMTQFKQFGIKPIPHIESVFDGGENIYKLLCFSFDMDKLKQAKEELKHHKKLAQTSSGKHIIEILPASSGKGRALTKLADIYGIETQDIYAIGDSPNDLSMFEVAGHRIAMENAIDELKEKSTFVTKSNDENGVAYFIDQLLSGQYA train_WT_idx003048 train +h2o2 N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKWDEIGKNIAKEIEKEILPYFGRKDKSYVVGTSPSGDETEIFDKISEDIALKYLKSLNVNIVSEELGVIDNSSEWTVVIDPIDGSFNFINGIPFFAFCFGVFKNNEPYYGLTYEFLTKSFYEAYKGKGAYLNGRKIKVKDFNPNNIVISYYPSKKIDLEKLRNKVKRVRIFGAFGLEMCYVAKGTLDAVFDVRPKVRAVDIASSYIICKEAGALITDENGDELKFDLNATDRLNIIVANSKEMLDIILDLL train_WT_idx003049 train +h2o2 N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MDERDALRISREIAGEVRKAIASMPLRERVKDVGMGKDGTPTKAADRVAEDAALEILRKERVTVVTEESGVLGEGDVFVALDPLDGTFNATRGIPVYSVSLCFSYSDKLKDAFFGYVYNLATGDEYYADSSGAYRNGERIEVSDAEELYCNAIIYYPDRKFPFKRMRIFGSAATELCFFADGSFDCFLDIRPGKMLRIYDAAAGVFIAEKAGGKVTELDGESLGNKKFDMQERLNIVAANEKLHPKLLELIK train_WT_idx003050 train +h2o2 O=P(O)(O)OC[C@H]1O[C@@](CO)(OP(=O)(O)O)[C@@H](O)[C@@H]1O MTDQAAFDTNIVTLTRFVMEEGRKARGTGEMTQLLNSLCTAVKAISTAVRKAGIAHLYGIAGSTNVTGDQVKKLDVLSNDLVINVLKSSFATCVLVSEEDKNAIIVEPEKRGKYVVCFDPLDGSSNIDCLVSIGTIFGIYRKNSTDEPSEKDALQPGRNLVAAGYALYGSATMLVLAMVNGVNCFMLDPAIGEFILVDRDVKIKKKGSIYSINEGYAKEFDPAITEYIQRKKFPPDNSAPYGARYVGSMVADVHRTLVYGGIFMYPANKKSPKGKLRLLYECNPMAYVMEKAGGLATTGKEAVLDIVPTDIHQRAPIILGSPEDVTELLEIYQKHAAK train_WT_idx003051 train +h2o2 [Mg+2] MTDQAAFDTNIVTLTRFVMEEGRKARGTGEMTQLLNSLCTAVKAISTAVRKAGIAHLYGIAGSTNVTGDQVKKLDVLSNDLVINVLKSSFATCVLVSEEDKNAIIVEPEKRGKYVVCFDPLDGSSNIDCLVSIGTIFGIYRKNSTDEPSEKDALQPGRNLVAAGYALYGSATMLVLAMVNGVNCFMLDPAIGEFILVDRDVKIKKKGSIYSINEGYAKEFDPAITEYIQRKKFPPDNSAPYGARYVGSMVADVHRTLVYGGIFMYPANKKSPKGKLRLLYECNPMAYVMEKAGGLATTGKEAVLDIVPTDIHQRAPIILGSPEDVTELLEIYQKHAAK train_WT_idx003052 train +h2o2 Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O MTDQAAFDTNIVTLTRFVMEEGRKARGTGEMTQLLNSLCTAVKAISTAVRKAGIAHLYGIAGSTNVTGDQVKKLDVLSNDLVINVLKSSFATCVLVSEEDKNAIIVEPEKRGKYVVCFDPLDGSSNIDCLVSIGTIFGIYRKNSTDEPSEKDALQPGRNLVAAGYALYGSATMLVLAMVNGVNCFMLDPAIGEFILVDRDVKIKKKGSIYSINEGYAKEFDPAITEYIQRKKFPPDNSAPYGARYVGSMVADVHRTLVYGGIFMYPANKKSPKGKLRLLYECNPMAYVMEKAGGLATTGKEAVLDIVPTDIHQRAPIILGSPEDVTELLEIYQKHAAK train_WT_idx003053 train +h2o2 O=P(O)(O)OC[C@H]1O[C@@](CO)(OP(=O)(O)O)[C@@H](O)[C@@H]1O MADQAPFDTDVNTLTRFVMEEGRKARGTGELTQLLNSLCTAVKAISSAVRKAGIAHLYGIAGSTNVTGDQVKKLDVLSNDLVMNMLKSSFATCVLVSEEDKHAIIVEPEKRGKYVVCFDPLDGSSNIDCLVSVGTIFGIYRKKSTDEPSEKDALQPGRNLVAAGYALYGSATMLVLAMDCGVNCFMLDPAIGEFILVDKDVKIKKKGKIYSLNEGYARDFDPAVTEYIQRKKFPPDNSAPYGARYVGSMVADVHRTLVYGGIFLYPANKKSPNGKLRLLYECNPMAYVMEKAGGMATTGKEAVLDVIPTDIHQRAPVILGSPDDVLEFLKVYEKHSAQ train_WT_idx003054 train +h2o2 O=P(O)(O)OC[C@H]1O[C@@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O MKWDEIGKNIAKEIEKEILPYFGRKDKSYVVGTSPSGDETEIFDKISEDIALKYLKSLNVNIVSEELGVIDNSSEWTVVIDPIDGSFNFINGIPFFAFCFGVFKNNEPYYGLTYEFLTKSFYEAYKGKGAYLNGRKIKVKDFNPNNIVISYYPSKKIDLEKLRNKVKRVRIFGAFGLEMCYVAKGTLDAVFDVRPKVRAVDIASSYIICKEAGALITDENGDELKFDLNATDRLNIIVANSKEMLDIILDLL train_WT_idx003056 train +h2o2 O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1 MIRLAAIDVDGTLTDRDRLISTKAIESIRSAEKKGLTVSLLSGNVIPVVYALKIFLGINGPVFGENGGIMFDNDGSIKKFFSNEGTNKFLEEMSKRTSMRSILTNRWREASTGFDIDPEDVDYVRKEAESRGFVIFYSGYSWHLMNRGEDKAFAVNKLKEMYSLEYDEILVIGDSNNDMPMFQLPVRKACPANATDNIKAVSDFVSDYSYGEEIGQIFKHFELM train_WT_idx003059 train +h2o2 N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1 MRKITQAISAVCLLFALNSSAVALASSPSPLNPGTNVARLAEQAPIHWVSVAQIENSLAGRPPMAVGFDIDDTVLFSSPGFWRGKKTFSPESEDYLKNPVFWEKMNNGWDEFSIPKEVARQLIDMHVRRGDAIFFVTGRSPTKTETVSKTLADNFHIPATNMNPVIFAGDKPGQNTKSQWLQDKNIRIFYGDSDNDITAARDVGARGIRILRASNSTYKPLPQAGAFGEEVIVNSEY train_WT_idx003062 train +h2o2 N=c1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(O)n1 MRKITQAISAVCLLFALNSSAVALASSPSPLNPGTNVARLAEQAPIHWVSVAQIENSLAGRPPMAVGFDIDDTVLFSSPGFWRGKKTFSPESEDYLKNPVFWEKMNNGWDEFSIPKEVARQLIDMHVRRGDAIFFVTGRSPTKTETVSKTLADNFHIPATNMNPVIFAGDKPGQNTKSQWLQDKNIRIFYGDSDNDITAARDVGARGIRILRASNSTYKPLPQAGAFGEEVIVNSEY train_WT_idx003064 train +h2o2 N=c1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)c2[nH]1 MRKITQAISAVCLLFALNSSAVALASSPSPLNPGTNVARLAEQAPIHWVSVAQIENSLAGRPPMAVGFDIDDTVLFSSPGFWRGKKTFSPESEDYLKNPVFWEKMNNGWDEFSIPKEVARQLIDMHVRRGDAIFFVTGRSPTKTETVSKTLADNFHIPATNMNPVIFAGDKPGQNTKSQWLQDKNIRIFYGDSDNDITAARDVGARGIRILRASNSTYKPLPQAGAFGEEVIVNSEY train_WT_idx003065 train +h2o2 O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MRKITQAISAVCLLFALNSSAVALASSPSPLNPGTNVARLAEQAPIHWVSVAQIENSLAGRPPMAVGFDIDDTVLFSSPGFWRGKKTFSPESEDYLKNPVFWEKMNNGWDEFSIPKEVARQLIDMHVRRGDAIFFVTGRSPTKTETVSKTLADNFHIPATNMNPVIFAGDKPGQNTKSQWLQDKNIRIFYGDSDNDITAARDVGARGIRILRASNSTYKPLPQAGAFGEEVIVNSEY train_WT_idx003066 train +h2o2 O=P(O)(O)OC(CO)CO MRKITQAISAVCLLFALNSSAVALASSPSPLNPGTNVARLAEQAPIHWVSVAQIENSLAGRPPMAVGFDIDDTVLFSSPGFWRGKKTFSPESEDYLKNPVFWEKMNNGWDEFSIPKEVARQLIDMHVRRGDAIFFVTGRSPTKTETVSKTLADNFHIPATNMNPVIFAGDKPGQNTKSQWLQDKNIRIFYGDSDNDITAARDVGARGIRILRASNSTYKPLPQAGAFGEEVIVNSEY train_WT_idx003067 train +h2o2 Cc1cc(=O)oc2cc(OP(=O)(O)O)ccc12 MDMWTALLILQALLLPSLADGATPALRFVAVGDWGGVPNAPFHTAREMANAKEIARTVQILGADFILSLGDNFYFTGVQDINDKRFQETFEDVFSDRSLRKVPWYVLAGNHDHLGNVSAQIAYSKISKRWNFPSPFYRLHFKIPQTNVSVAIFMLDTVTLCGNSDDFLSQQPERPRDVKLARTQLSWLKKQLAAAREDYVLVAGHYPVWSIAEHGPTHCLVKQLRPLLATYGVTAYLCGHDHNLQYLQDENGVGYVLSGAGNFMDPSKRHQRKVPNGYLRFHYGTEDSLGGFAYVEISSKEMTVTYIEASGKSLFKTRLPRRARP train_WT_idx003068 train +h2o2 Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MDMWTALLILQALLLPSLADGATPALRFVAVGDWGGVPNAPFHTAREMANAKEIARTVQILGADFILSLGDNFYFTGVQDINDKRFQETFEDVFSDRSLRKVPWYVLAGNHDHLGNVSAQIAYSKISKRWNFPSPFYRLHFKIPQTNVSVAIFMLDTVTLCGNSDDFLSQQPERPRDVKLARTQLSWLKKQLAAAREDYVLVAGHYPVWSIAEHGPTHCLVKQLRPLLATYGVTAYLCGHDHNLQYLQDENGVGYVLSGAGNFMDPSKRHQRKVPNGYLRFHYGTEDSLGGFAYVEISSKEMTVTYIEASGKSLFKTRLPRRARP train_WT_idx003069 train +h2o2 N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1 MDMWTALLILQALLLPSLADGATPALRFVAVGDWGGVPNAPFHTAREMANAKEIARTVQILGADFILSLGDNFYFTGVQDINDKRFQETFEDVFSDRSLRKVPWYVLAGNHDHLGNVSAQIAYSKISKRWNFPSPFYRLHFKIPQTNVSVAIFMLDTVTLCGNSDDFLSQQPERPRDVKLARTQLSWLKKQLAAAREDYVLVAGHYPVWSIAEHGPTHCLVKQLRPLLATYGVTAYLCGHDHNLQYLQDENGVGYVLSGAGNFMDPSKRHQRKVPNGYLRFHYGTEDSLGGFAYVEISSKEMTVTYIEASGKSLFKTRLPRRARP train_WT_idx003070 train +h2o2 N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 MDMWTALLILQALLLPSLADGATPALRFVAVGDWGGVPNAPFHTAREMANAKEIARTVQILGADFILSLGDNFYFTGVQDINDKRFQETFEDVFSDRSLRKVPWYVLAGNHDHLGNVSAQIAYSKISKRWNFPSPFYRLHFKIPQTNVSVAIFMLDTVTLCGNSDDFLSQQPERPRDVKLARTQLSWLKKQLAAAREDYVLVAGHYPVWSIAEHGPTHCLVKQLRPLLATYGVTAYLCGHDHNLQYLQDENGVGYVLSGAGNFMDPSKRHQRKVPNGYLRFHYGTEDSLGGFAYVEISSKEMTVTYIEASGKSLFKTRLPRRARP train_WT_idx003071 train +h2o2 N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1 MDMWTALLILQALLLPSLADGATPALRFVAVGDWGGVPNAPFHTAREMANAKEIARTVQILGADFILSLGDNFYFTGVQDINDKRFQETFEDVFSDRSLRKVPWYVLAGNHDHLGNVSAQIAYSKISKRWNFPSPFYRLHFKIPQTNVSVAIFMLDTVTLCGNSDDFLSQQPERPRDVKLARTQLSWLKKQLAAAREDYVLVAGHYPVWSIAEHGPTHCLVKQLRPLLATYGVTAYLCGHDHNLQYLQDENGVGYVLSGAGNFMDPSKRHQRKVPNGYLRFHYGTEDSLGGFAYVEISSKEMTVTYIEASGKSLFKTRLPRRARP train_WT_idx003072 train +h2o2 C=C(OP(=O)(O)O)C(=O)O MDMWTALLILQALLLPSLADGATPALRFVAVGDWGGVPNAPFHTAREMANAKEIARTVQILGADFILSLGDNFYFTGVQDINDKRFQETFEDVFSDRSLRKVPWYVLAGNHDHLGNVSAQIAYSKISKRWNFPSPFYRLHFKIPQTNVSVAIFMLDTVTLCGNSDDFLSQQPERPRDVKLARTQLSWLKKQLAAAREDYVLVAGHYPVWSIAEHGPTHCLVKQLRPLLATYGVTAYLCGHDHNLQYLQDENGVGYVLSGAGNFMDPSKRHQRKVPNGYLRFHYGTEDSLGGFAYVEISSKEMTVTYIEASGKSLFKTRLPRRARP train_WT_idx003074 train +h2o2 [Mo].[O-].[O-].[O].[O] MDMWTALLILQALLLPSLADGATPALRFVAVGDWGGVPNAPFHTAREMANAKEIARTVQILGADFILSLGDNFYFTGVQDINDKRFQETFEDVFSDRSLRKVPWYVLAGNHDHLGNVSAQIAYSKISKRWNFPSPFYRLHFKIPQTNVSVAIFMLDTVTLCGNSDDFLSQQPERPRDVKLARTQLSWLKKQLAAAREDYVLVAGHYPVWSIAEHGPTHCLVKQLRPLLATYGVTAYLCGHDHNLQYLQDENGVGYVLSGAGNFMDPSKRHQRKVPNGYLRFHYGTEDSLGGFAYVEISSKEMTVTYIEASGKSLFKTRLPRRARP train_WT_idx003075 train +h2o2 O=C1O[C@H]([C@@H](O)CO)C([O-])=C1O MDMWTALLILQALLLPSLADGATPALRFVAVGDWGGVPNAPFHTAREMANAKEIARTVQILGADFILSLGDNFYFTGVQDINDKRFQETFEDVFSDRSLRKVPWYVLAGNHDHLGNVSAQIAYSKISKRWNFPSPFYRLHFKIPQTNVSVAIFMLDTVTLCGNSDDFLSQQPERPRDVKLARTQLSWLKKQLAAAREDYVLVAGHYPVWSIAEHGPTHCLVKQLRPLLATYGVTAYLCGHDHNLQYLQDENGVGYVLSGAGNFMDPSKRHQRKVPNGYLRFHYGTEDSLGGFAYVEISSKEMTVTYIEASGKSLFKTRLPRRARP train_WT_idx003076 train +h2o2 Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C MSMSNSLKKLSSCVLIDLDGTLINTDGVVGDILRKYLCKYGKQWDGRESLKIVGKTPVEAATTIVEDYELPCKVDEFNSEFYPLFSAQMDKIKSLPGANRLIRHLKCHGVPVALASNSSRANIESKISYHEGWKECFSVIVGSDEVSKGKPSPDIFLEAAKRLKKDPADCLVIEDSVPGVMAGKAAGTKVIAVPSLPKQTHLYTSADEVINSLLDIRLEKWGLPPFQDWIENTLPIDPWHIGGPVIKGFGRGSKVLGIPTANLSTKDYADELVEHPSGVYFGWAGLAKRGVFKMVMSIGWNPYFNNKEKTIEPWLLHDFTEDFYGEELRLIIVGYIRPEANFSSLESLIAKIHEDREVAEKALDLPSYAKFKGDPYLTK train_WT_idx003077 train +h2o2 O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1 MRLVVVGLWCLILGLILNPTKFCDAGVTSSYVRKSLSALPNAEDVDMPWDSDVFAVPSGYNAPQQVHITQGDYEGRGVIISWTTPYDKAGANKVVYWSENSKSQKRAMGTVVTYKYYNYTSAFIHHCTIKDLEYDTKYYYRLGFGDAKRQFWFVTPPKPGPDVPYVFGLIGDIGQTHDSNTTLTHYEQNSAKGQAVLFMGDLSYSNRWPNHDNNRWDTWGRFSERSVAYQPWIWTAGNHEIDYAPDIGEYQPFVPFTNRYPTPHEASGSGDPLWYAIKRASAHIIVLSSYSGFVKYSPQYKWFTSELEKVNRSETPWLIVLVHAPLYNSYEAHYMEGEAMRAIFEPYFVYYKVDIVFSGHVHSYERSERVSNVAYNIVNAKCTPVSDESAPVYITIGDGGNSEGLASEMTQPQPSYSAFREASFGHGIFDIKNRTHAHFSWHRNQDGASVEADSLWLLNRYWASEDASSMSAM train_WT_idx003079 train +h2o2 Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O MRLVVVGLWCLILGLILNPTKFCDAGVTSSYVRKSLSALPNAEDVDMPWDSDVFAVPSGYNAPQQVHITQGDYEGRGVIISWTTPYDKAGANKVVYWSENSKSQKRAMGTVVTYKYYNYTSAFIHHCTIKDLEYDTKYYYRLGFGDAKRQFWFVTPPKPGPDVPYVFGLIGDIGQTHDSNTTLTHYEQNSAKGQAVLFMGDLSYSNRWPNHDNNRWDTWGRFSERSVAYQPWIWTAGNHEIDYAPDIGEYQPFVPFTNRYPTPHEASGSGDPLWYAIKRASAHIIVLSSYSGFVKYSPQYKWFTSELEKVNRSETPWLIVLVHAPLYNSYEAHYMEGEAMRAIFEPYFVYYKVDIVFSGHVHSYERSERVSNVAYNIVNAKCTPVSDESAPVYITIGDGGNSEGLASEMTQPQPSYSAFREASFGHGIFDIKNRTHAHFSWHRNQDGASVEADSLWLLNRYWASEDASSMSAM train_WT_idx003080 train +h2o2 Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MGVVEGLLALALVLSACVMCNGGSSSPFIRKVEKTVDMPLDSDVFAVPPGYNAPQQVHITQGDLVGKAVIVSWVTVDEPGSSEVHYWSENSDKKKIAEGKLVTYRFFNYSSGFIHHTTIRNLEYKTKYYYEVGLGNTTRQFWFVTPPEIGPDVPYTFGLIGDLGQSFDSNKTLSHYELNPRKGQTVLFVGDLSYADNYPNHDNIRWDSWGRFTERSVAYQPWIWTAGNHENHFAPEIGETVPFKPYTHRYHVPYKASQSTSPFWYSIKRASAHIIVLASYSAYGKYTPQYKWLEKELPKVNRTETPWLIVLMHSPWYNSYNYHYMEGETMRVMYEPWFVQYKVDVVFAGHVHAYERSERVSNVAYNIVNGLCAPVNDKSAPVYITIGDGGTLEGLATNMTEPQPKYSAFREASFGHAIFDITNRTHAHYSWHRNQDGVAVEADSLWSFNRYWHPVDDSTAHVSH train_WT_idx003081 train +h2o2 O=P([O-])([O-])OP(=O)([O-])[O-] MGVVEGLLALALVLSACVMCNGGSSSPFIRKVEKTVDMPLDSDVFAVPPGYNAPQQVHITQGDLVGKAVIVSWVTVDEPGSSEVHYWSENSDKKKIAEGKLVTYRFFNYSSGFIHHTTIRNLEYKTKYYYEVGLGNTTRQFWFVTPPEIGPDVPYTFGLIGDLGQSFDSNKTLSHYELNPRKGQTVLFVGDLSYADNYPNHDNIRWDSWGRFTERSVAYQPWIWTAGNHENHFAPEIGETVPFKPYTHRYHVPYKASQSTSPFWYSIKRASAHIIVLASYSAYGKYTPQYKWLEKELPKVNRTETPWLIVLMHSPWYNSYNYHYMEGETMRVMYEPWFVQYKVDVVFAGHVHAYERSERVSNVAYNIVNGLCAPVNDKSAPVYITIGDGGTLEGLATNMTEPQPKYSAFREASFGHAIFDITNRTHAHYSWHRNQDGVAVEADSLWSFNRYWHPVDDSTAHVSH train_WT_idx003083 train +h2o2 O=P(O)(O)OC(CO)CO MGVVEGLLALALVLSACVMCNGGSSSPFIRKVEKTVDMPLDSDVFAVPPGYNAPQQVHITQGDLVGKAVIVSWVTVDEPGSSEVHYWSENSDKKKIAEGKLVTYRFFNYSSGFIHHTTIRNLEYKTKYYYEVGLGNTTRQFWFVTPPEIGPDVPYTFGLIGDLGQSFDSNKTLSHYELNPRKGQTVLFVGDLSYADNYPNHDNIRWDSWGRFTERSVAYQPWIWTAGNHENHFAPEIGETVPFKPYTHRYHVPYKASQSTSPFWYSIKRASAHIIVLASYSAYGKYTPQYKWLEKELPKVNRTETPWLIVLMHSPWYNSYNYHYMEGETMRVMYEPWFVQYKVDVVFAGHVHAYERSERVSNVAYNIVNGLCAPVNDKSAPVYITIGDGGTLEGLATNMTEPQPKYSAFREASFGHAIFDITNRTHAHYSWHRNQDGVAVEADSLWSFNRYWHPVDDSTAHVSH train_WT_idx003084 train +h2o2 Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MGVVKGLLALALVLNVVVVSNGGKSSNFVRKTNKNRDMPLDSDVFRVPPGYNAPQQVHITQGDLVGRAMIISWVTMDEPGSSAVRYWSEKNGRKRIAKGKMSTYRFFNYSSGFIHHTTIRKLKYNTKYYYEVGLRNTTRRFSFITPPQTGLDVPYTFGLIGDLGQSFDSNTTLSHYELSPKKGQTVLFVGDLSYADRYPNHDNVRWDTWGRFTERSVAYQPWIWTAGNHEIEFAPEINETEPFKPFSYRYHVPYEASQSTSPFWYSIKRASAHIIVLSSYSAYGRGTPQYTWLKKELRKVKRSETPWLIVLMHSPLYNSYNHHFMEGEAMRTKFEAWFVKYKVDVVFAGHVHAYERSERVSNIAYKITNGLCTPVKDQSAPVYITIGDAGNYGVIDSNMIQPQPEYSAFREASFGHGMFDIKNRTHAHFSWNRNQDGVAVEADSVWFFNRHWYPVDDST train_WT_idx003085 train +h2o2 O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O METSMACCSRSIVLPRVSPQHSSALVPSSINLKSLKSSSLFGESLRMTTKSSVRVNKAKNSSLVTKCELGDSLEEFLAKATTDKGLIRLMMCMGEALRTIGFKVRTASCGGTQCVNTFGDEQLAIDVLADKLLFEALNYSHFCKYACSEELPELQDMGGPVDGGFSVAFDPLDGSSIVDTNFSVGTIFGVWPGDKLTGVTGRDQVAAAMGIYGPRTTYVLALKDYPGTHEFLLLDEGKWQHVKETTEINEGKLFCPGNLRATSDNADYAKLIQYYIKEKYTLRYTGGMVPDVNQIIVKEKGIFTNVISPTAKAKLRLLFEVAPLGFLIEKAGGHSSEGTKSVLDIEVKNLDDRTQVAYGSLNEIIRFEKTLYGSSRLEEPVPVGAAA train_WT_idx003088 train +h2o2 [Mg+2] METSMACCSRSIVLPRVSPQHSSALVPSSINLKSLKSSSLFGESLRMTTKSSVRVNKAKNSSLVTKCELGDSLEEFLAKATTDKGLIRLMMCMGEALRTIGFKVRTASCGGTQCVNTFGDEQLAIDVLADKLLFEALNYSHFCKYACSEELPELQDMGGPVDGGFSVAFDPLDGSSIVDTNFSVGTIFGVWPGDKLTGVTGRDQVAAAMGIYGPRTTYVLALKDYPGTHEFLLLDEGKWQHVKETTEINEGKLFCPGNLRATSDNADYAKLIQYYIKEKYTLRYTGGMVPDVNQIIVKEKGIFTNVISPTAKAKLRLLFEVAPLGFLIEKAGGHSSEGTKSVLDIEVKNLDDRTQVAYGSLNEIIRFEKTLYGSSRLEEPVPVGAAA train_WT_idx003089 train +h2o2 O=P(O)(O)OC[C@H]1O[C@@](CO)(OP(=O)(O)O)[C@@H](O)[C@@H]1O MASPRELTQNPLKKIWMPYSNGRPALHASQRGVCMTNCPTLIVMVGLPARGKTYISKKLTRYLNWIGVPTREFNVGQYRRDMVKTYKSFEFFLPDNEEGLKIRKQCALAALNDVRKFLSEEGGHVAVFDATNTTRERRAMIFNFGEQNGYKTFFVESICVDPEVIAANIVQVKLGSPDYVNRDSDEATEDFMRRIECYENSYESLDEEQDRDLSYIKIMDVGQSYVVNRVADHIQSRIVYYLMNIHVTPRSIYLCRHGESELNLKGRIGGDPGLSPRGREFSKHLAQFISDQNIKDLKVWTSQMKRTIQTAEALSVPYEQWKVLNEIDAGVCEEMTYEEIQDHYPLEFALRDQDKYRYRYPKGESYEDLVQRLEPVIMELERQENVLVICHQAVMRCLLAYFLDKAAEELPYLKCPLHTVLKLTPVAYGCKVESIFLNVAAVNTHRDRPQNVDISRPSEEALVTVPAHQ train_WT_idx003091 train +h2o2 O=P(O)(O)Oc1ccc2ccccc2c1 MRRSVYLDNTIEFLRGRVYLGAYDYTPEDTDELVFFTVEDAIFYNSFHLDFGPMNIGHLYRFAVIFHEILNDPENANKAVVFYSSASTRQRANAACMLCCYMILVQAWTPHQVLQPLAQVDPPFMPFRDAGYSNADFEITIQDVVYGVWRAKEKGLIDLHSFNLESYEKYEHVEFGDFNVLTPDFIAFASPQEDHPKGYLATKSSHLNQPFKSVLNFFANNNVQLVVRLNSHLYNKKHFEDIGIQHLDLIFEDGTCPDLSIVKNFVGAAETIIKRGGKIAVHCKAGLGRTGCLIGAHLIYTYGFTANECIGFLRFIRPGMVVGPQQHWLYLHQNDFREWKYTTRISLKPSEAIGGLYPLISLEEYRLQKKKLKDDKRVAQNNIEGELRDLTMTPPSNGHGALSARNSSQPSTANNGSNSFKSSAVPQTSPGQPRKGQNGSNTIEDINNNRNPTSHANRKVVIESNNSDDESMQDTNGTSNHYPKVSRKKNDISSASSSRMEDNEPSATNINNAADDTILRQLLPKNRRVTSGRRTTSAAGGIRKISGSIKK train_WT_idx003092 train +h2o2 O=P(O)(O)Oc1ccccc1 MRRSVYLDNTIEFLRGRVYLGAYDYTPEDTDELVFFTVEDAIFYNSFHLDFGPMNIGHLYRFAVIFHEILNDPENANKAVVFYSSASTRQRANAACMLCCYMILVQAWTPHQVLQPLAQVDPPFMPFRDAGYSNADFEITIQDVVYGVWRAKEKGLIDLHSFNLESYEKYEHVEFGDFNVLTPDFIAFASPQEDHPKGYLATKSSHLNQPFKSVLNFFANNNVQLVVRLNSHLYNKKHFEDIGIQHLDLIFEDGTCPDLSIVKNFVGAAETIIKRGGKIAVHCKAGLGRTGCLIGAHLIYTYGFTANECIGFLRFIRPGMVVGPQQHWLYLHQNDFREWKYTTRISLKPSEAIGGLYPLISLEEYRLQKKKLKDDKRVAQNNIEGELRDLTMTPPSNGHGALSARNSSQPSTANNGSNSFKSSAVPQTSPGQPRKGQNGSNTIEDINNNRNPTSHANRKVVIESNNSDDESMQDTNGTSNHYPKVSRKKNDISSASSSRMEDNEPSATNINNAADDTILRQLLPKNRRVTSGRRTTSAAGGIRKISGSIKK train_WT_idx003093 train +h2o2 O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1 MIDIHCHILPAMDDGAGDSADSIEMARAAVRQGIRTIIATPHHNNGVYKNEPAAVREAADQLNKRLIKEDIPLHVLPGQEIRIYGEVEQDLAKRQLLSLNDTKYILIEFPFDHVPRYAEQLFYDLQLKGYIPVIAHPERNREIRENPSLLYHLVEKGAASQITSGSLAGIFGKQLKAFSLRLVEANLIHFVASDAHNVKTRNFHTQEALYVLEKEFGSELPYMLTENAELLLRNQTIFRQPPQPVKRRKLFGFF train_WT_idx003094 train +h2o2 O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1 MAEQVTKSVLFVCLGNICRSPIAEAVFRKLVTDQNISDNWVIDSGAVSDWNVGRSPDPRAVSCLRNHGINTAHKARQVTKEDFVTFDYILCMDESNLRDLNRKSNQVKNCRAKIELLGSYDPQKQLIIEDPYYGNDADFETVYQQCVRCCRAFLEKVR train_WT_idx003095 train +h2o2 OCCO MNLSLSDLHRQVSRLVQQESGDCTGKLRGNVAANKETTFQGLTIASGARESEKVFAQTVLSHVANIVLTQEDTAKLLQSTVKHNLNNYELRSVGNGNSVLVSLRSDQMTLQDAKVLLEAALRQESGARGHVSSHSHSVLHAPGTPVREGLRSHLDPRTPPLPPRERPHTSGHHGAGEARATAPSTVSPYGPEARAELSSRLTTLRNTLAPATNDPRYLQACGGEKLNRFRDIQCCRQTAVRADLNANYIQVGNTRTIACQYPLQSQLESHFRMLAENRTPVLAVLASSSEIANQRFGMPDYFRQSGTYGSITVESKMTQQVGLGDGIMADMYTLTIREAGQKTISVPVVHVGNWPDQTAVSSEVTKALASLVDQTAETKRNMYESKGSSAVADDSKLRPVIHCRAGVGRTAQLIGAMCMNDSRNSQLSVEDMVSQMRVQRNGIMVQKDEQLDVLIKLAEGQGRPLLNS train_WT_idx003097 train +h2o2 O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1 MKLLQRGVALALLTTFTLASETALAYEQDKTYKITVLHTNDHHGHFWRNEYGEYGLAAQKTLVDGIRKEVAAEGGSVLLLSGGDINTGVPESDLQDAEPDFRGMNLVGYDAMAIGNHEFDNPLTVLRQQEKWAKFPLLSANIYQKSTGERLFKPWALFKRQDLKIAVIGLTTDDTAKIGNPEYFTDIEFRKPADEAKLVIQELQQTEKPDIIIAATHMGHYDNGEHGSNAPGDVEMARALPAGSLAMIVGGHSQDPVCMAAENKKQVDYVPGTPCKPDQQNGIWIVQAHEWGKYVGRADFEFRNGEMKMVNYQLIPVNLKKKVTWEDGKSERVLYTPEIAENQQMISLLSPFQNKGKAQLEVKIGETNGRLEGDRDKVRFVQTNMGRLILAAQMDRTGADFAVMSGGGIRDSIEAGDISYKNVLKVQPFGNVVVYADMTGKEVIDYLTAVAQMKPDSGAYPQFANVSFVAKDGKLNDLKIKGEPVDPAKTYRMATLNFNATGGDGYPRLDNKPGYVNTGFIDAEVLKAYIQKSSPLDVSVYEPKGEVSWQ train_WT_idx003098 train +h2o2 N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 MRILLSNDDGVHAPGIQTLAKALREFADVQVVAPDRNRSGASNSLTLESSLRTFTFENGDIAVQMGTPTDCVYLGVNALMRPRPDIVVSGINAGPNLGDDVIYSGTVAAAMEGRHLGFPALAVSLDGHKHYDTAAAVTCSILRALCKEPLRTGRILNINVPDLPLDQIKGIRVTRCGTRHPADQVIPQQDPRGNTLYWIGPPGGKCDAGPGTDFAAVDEGYVSITPLHVDLTAHSAQDVVSDWLNSVGVGTQW train_WT_idx003099 train +h2o2 O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1 MKQSHFFAHLSRLKLINRWPLMRNVRTENVSEHSLQVAMVAHALAAIKNRKFGGNVNAERIALLAMYHDASEVLTGDLPTPVKYFNSQIAQEYKAIEKIAQQKLVDMVPEELRDIFAPLIDEHAYSDEEKSLVKQADALCAYLKCLEELAAGNNEFLLAKTRLEATLEARRSQEMDYFMEIFVPSFHLSLDEISQDSPL train_WT_idx003100 train +h2o2 [Co+2] MKQSHFFAHLSRLKLINRWPLMRNVRTENVSEHSLQVAMVAHALAAIKNRKFGGNVNAERIALLAMYHDASEVLTGDLPTPVKYFNSQIAQEYKAIEKIAQQKLVDMVPEELRDIFAPLIDEHAYSDEEKSLVKQADALCAYLKCLEELAAGNNEFLLAKTRLEATLEARRSQEMDYFMEIFVPSFHLSLDEISQDSPL train_WT_idx003101 train +h2o2 O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1 MKWDWIFFDADETLFTFDSFTGLQRMFLDYSVTFTAEDFQDYQAVNKPLWVDYQNGAITSLQLQHGRFESWAERLNVEPGKLNEAFINAMAEICTPLPGAVSLLNAIRGNAKIGIITNGFSALQQVRLERTGLRDYFDLLVISEEVGVAKPNKKIFDYALEQAGNPDRSRVLMVGDTAESDILGGINAGLATCWLNAHHREQPEGIAPTWTVSSLHELEQLLCKH train_WT_idx003102 train +h2o2 Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O MGFDEKREPTGGRLRLQDIPALTQDHCRMRDPAEVERIINEFVIGGPERMQIVSDFDYTITKQRTEDGGAVPSSFGIFNACQSLPENFKAETDKLYHKYRPIEIDPHMPIAEKVQYMIEWWTKSGELTSGFPFDQSEIDQIASKYTHALRDRTHEFFADLQRLGIPTLVFSAGLGNSVVSVLRQANVLHPNVKVVSNFLQFRDGLLDGFQQPMIHTFNKNETVLNETSEYYDLVHTRDHIIVMGDSIGDADMASGVPASSHIMKIGFLFDHVEANMKKYMDTFDIVLVDDQTMDVPRTLLSLIEKQHKLNLEAPKQSSL train_WT_idx003104 train +h2o2 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O MRILLSNDDGVHAPGIQTLAKALREFADVQVVAPDRNRSGASNSLTLESSLRTFTFENGDIAVQMGTPTDCVYLGVNALMRPRPDIVVSGINAGPNLGDDVIYSGTVAAAMEGRHLGFPALAVSLDGHKHYDTAAAVTCSILRALCKEPLRTGRILNINVPDLPLDQIKGIRVTRCGTRHPADQVIPQQDPRGNTLYWIGPPGGKCDAGPGTDFAAVDEGYVSITPLHVDLTAHSAQDVVSDWLNSVGVGTQW train_WT_idx003105 train +h2o2 N=c1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(O)n1 MRILLSNDDGVHAPGIQTLAKALREFADVQVVAPDRNRSGASNSLTLESSLRTFTFENGDIAVQMGTPTDCVYLGVNALMRPRPDIVVSGINAGPNLGDDVIYSGTVAAAMEGRHLGFPALAVSLDGHKHYDTAAAVTCSILRALCKEPLRTGRILNINVPDLPLDQIKGIRVTRCGTRHPADQVIPQQDPRGNTLYWIGPPGGKCDAGPGTDFAAVDEGYVSITPLHVDLTAHSAQDVVSDWLNSVGVGTQW train_WT_idx003106 train +h2o2 Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O MNSQVHRKGSIAEAVSAIQAHDKIVIFHHIRPDGDCLGAQHGLARLIQTNFPHKQVFCVGDPKHNFPWLEMVFTPKEQITPELMQQALAVIVDANYKERIECRDLLDQNQFKAVLRIDHHPNEDDLNTTHNFVDASYIAAAEQVVDLAVQAKWKLSPPAATALYLGIYTDSNRFLYSNTSWRTLYLGSMLYRAQANIAKIHDELNHTSLKDIQFKQYVFKNFQTFQNVIYFVADKKFQKKLKVTPLECARVNILANIEQFHIWLFFIEEGKNHYRVEFRSNGINVREVALKYGGGGHIQASGAVLKSKRDIIRVVQDCQKQIAV train_WT_idx003107 train +h2o2 Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O MLDQVCQLARNAGDAIMQVYDGTKPMDVVSKADNSPVTAADIAAHTVIMDGLRTLTPDVPVLSEEDPPGWEVRQHWQRYWLVDPLDGTKEFIKRNGEFTVNIALIDHGKPILGVVYAPVMNVMYSAAEGKAWKEECGVRKQIQVRDARPPLVVISRSHADAELKEYLQQLGEHQTTSIGSSLKFCLVAEGQAQLYPRFGPTNIWDTAAGHAVAAAAGAHVHDWQGKPLDYTPRESFLNPGFRVSIY train_WT_idx003108 train +h2o2 Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1OP(=O)(O)O MLDQVCQLARNAGDAIMQVYDGTKPMDVVSKADNSPVTAADIAAHTVIMDGLRTLTPDVPVLSEEDPPGWEVRQHWQRYWLVDPLDGTKEFIKRNGEFTVNIALIDHGKPILGVVYAPVMNVMYSAAEGKAWKEECGVRKQIQVRDARPPLVVISRSHADAELKEYLQQLGEHQTTSIGSSLKFCLVAEGQAQLYPRFGPTNIWDTAAGHAVAAAAGAHVHDWQGKPLDYTPRESFLNPGFRVSIY train_WT_idx003109 train +h2o2 Cc1ncc(COP(=O)(O)O)c(C=O)c1O MARCERLRGAALRDVLGRAQGVLFDCDGVLWNGERAVPGAPELLERLARAGKAALFVSNNSRRARPELALRFARLGFGGLRAEQLFSSALCAARLLRQRLPGPPDAPGAVFVLGGEGLRAELRAAGLRLAGDPSAGDGAAPRVRAVLVGYDEHFSFAKLREACAHLRDPECLLVATDRDPWHPLSDGSRTPGTGSLAAAVETASGRQALVVGKPSPYMFECITENFSIDPARTLMVGDRLETDILFGHRCGMTTVLTLTGVSRLEEAQAYLAAGQHDLVPHYYVESIADLTEGLED train_WT_idx003110 train +h2o2 Cc1ncc(COP(=O)(O)O)c(CO)c1O MARCERLRGAALRDVLGRAQGVLFDCDGVLWNGERAVPGAPELLERLARAGKAALFVSNNSRRARPELALRFARLGFGGLRAEQLFSSALCAARLLRQRLPGPPDAPGAVFVLGGEGLRAELRAAGLRLAGDPSAGDGAAPRVRAVLVGYDEHFSFAKLREACAHLRDPECLLVATDRDPWHPLSDGSRTPGTGSLAAAVETASGRQALVVGKPSPYMFECITENFSIDPARTLMVGDRLETDILFGHRCGMTTVLTLTGVSRLEEAQAYLAAGQHDLVPHYYVESIADLTEGLED train_WT_idx003111 train +h2o2 O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1 MALRVAAFDLDGVLALPSIAGVLRHTEEALALPRDFLLGAFQMKFPEGPTEQLMKGKITFSQWVPLMDESCRKSSKACGASLPENFSISEIFSQAMAARSINRPMLQAAAALKKKGFTTCIVTNNWLDDSDKRDILAQMMCELSQHFDFLIESCQVGMIKPEPQIYKFVLDTLKAKPNEVVFLDDFGSNLKPARDMGMVTILVRDTASALRELEKVTGTQFPEAPLPVPCSPNDVSHGYVTVKPGIRLHFVEMGSGPAICLCHGFPESWFSWRYQIPALAQAGFRVLAIDMKGYGDSSSPPEIEEYAMELLCEEMVTFLNKLGIPQAVFIGHDWAGVLVWNMALFHPERVRAVASLNTPLMPPNPEVSPMEVIRSIPVFNYQLYFQEPGVAEAELEKNMSRTFKSFFRTSDDMGLLTVNKATEMGGILVGTPEDPKVSKITTEEEIEYYIQQFKKSGFRGPLNWYRNTERNWKWSCKALGRKILVPALMVTAEKDIVLRPEMSKNMENWIPFLKRGHIEDCGHWTQIEKPAEVNQILIKWLKTEIQNPSVTSKI train_WT_idx003113 train +h2o2 CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)O MTLRAAVFDLDGVLALPAVFGVLGRTEEALALPRGLLNDAFQKGGPEGATTRLMKGEITLSQWIPLMEENCRKCSETAKVCLPKNFSIKEIFDKAISARKINRPMLQAALMLRKKGFTTAILTNTWLDDRAERDGLAQLMCELKMHFDFLIESCQVGMVKPEPQIYKFLLDTLKASPSEVVFLDDIGANLKPARDLGMVTILVQDTDTALKELEKVTGIQLLNTPAPLPTSCNPSDMSHGYVTVKPRVRLHFVELGSGPAVCLCHGFPESWYSWRYQIPALAQAGYRVLAMDMKGYGESSAPPEIEEYCMEVLCKEMVTFLDKLGLSQAVFIGHDWGGMLVWYMALFYPERVRAVASLNTPFIPANPNMSPLESIKANPVFDYQLYFQEPGVAEAELEQNLSRTFKSLFRASDESVLSMHKVCEAGGLFVNSPEEPSLSRMVTEEEIQFYVQQFKKSGFRGPLNWYRNMERNWKWACKSLGRKILIPALMVTAEKDFVLVPQMSQHMEDWIPHLKRGHIEDCGHWTQMDKPTEVNQILIKWLDSDARNPPVVSKM train_WT_idx003114 train +h2o2 [Mg+2] MTLRAAVFDLDGVLALPAVFGVLGRTEEALALPRGLLNDAFQKGGPEGATTRLMKGEITLSQWIPLMEENCRKCSETAKVCLPKNFSIKEIFDKAISARKINRPMLQAALMLRKKGFTTAILTNTWLDDRAERDGLAQLMCELKMHFDFLIESCQVGMVKPEPQIYKFLLDTLKASPSEVVFLDDIGANLKPARDLGMVTILVQDTDTALKELEKVTGIQLLNTPAPLPTSCNPSDMSHGYVTVKPRVRLHFVELGSGPAVCLCHGFPESWYSWRYQIPALAQAGYRVLAMDMKGYGESSAPPEIEEYCMEVLCKEMVTFLDKLGLSQAVFIGHDWGGMLVWYMALFYPERVRAVASLNTPFIPANPNMSPLESIKANPVFDYQLYFQEPGVAEAELEQNLSRTFKSLFRASDESVLSMHKVCEAGGLFVNSPEEPSLSRMVTEEEIQFYVQQFKKSGFRGPLNWYRNMERNWKWACKSLGRKILIPALMVTAEKDFVLVPQMSQHMEDWIPHLKRGHIEDCGHWTQMDKPTEVNQILIKWLDSDARNPPVVSKM train_WT_idx003115 train +h2o2 CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O)O MTLRAAVFDLDGVLALPAVFGVLGRTEEALALPRGLLNDAFQKGGPEGATTRLMKGEITLSQWIPLMEENCRKCSETAKVCLPKNFSIKEIFDKAISARKINRPMLQAALMLRKKGFTTAILTNTWLDDRAERDGLAQLMCELKMHFDFLIESCQVGMVKPEPQIYKFLLDTLKASPSEVVFLDDIGANLKPARDLGMVTILVQDTDTALKELEKVTGIQLLNTPAPLPTSCNPSDMSHGYVTVKPRVRLHFVELGSGPAVCLCHGFPESWYSWRYQIPALAQAGYRVLAMDMKGYGESSAPPEIEEYCMEVLCKEMVTFLDKLGLSQAVFIGHDWGGMLVWYMALFYPERVRAVASLNTPFIPANPNMSPLESIKANPVFDYQLYFQEPGVAEAELEQNLSRTFKSLFRASDESVLSMHKVCEAGGLFVNSPEEPSLSRMVTEEEIQFYVQQFKKSGFRGPLNWYRNMERNWKWACKSLGRKILIPALMVTAEKDFVLVPQMSQHMEDWIPHLKRGHIEDCGHWTQMDKPTEVNQILIKWLDSDARNPPVVSKM train_WT_idx003116 train +h2o2 O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1 MTAVNIWKPEDNIPREILAILSKPHPNYQLAFLNIIQLLKTQRRTGWVDHGIDPCESISDHMYRMGLTTMLITDKNVDRNKCIRIALVHDFAESLVGDITPNDPMTKEEKHRREFETVKYLCESIIRPCSESASREILDDWLAYEKQTCLEGRYVKDIDKYEMLVQCFEYEQKYNGKKDLKQFLGAINDIKTDEVKKWTQSLLEDRQAFFDSLKE train_WT_idx003117 train +h2o2 Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1 MTAVNIWKPEDNIPREILAILSKPHPNYQLAFLNIIQLLKTQRRTGWVDHGIDPCESISDHMYRMGLTTMLITDKNVDRNKCIRIALVHDFAESLVGDITPNDPMTKEEKHRREFETVKYLCESIIRPCSESASREILDDWLAYEKQTCLEGRYVKDIDKYEMLVQCFEYEQKYNGKKDLKQFLGAINDIKTDEVKKWTQSLLEDRQAFFDSLKE train_WT_idx003118 train +h2o2 [Co+2] MTAVNIWKPEDNIPREILAILSKPHPNYQLAFLNIIQLLKTQRRTGWVDHGIDPCESISDHMYRMGLTTMLITDKNVDRNKCIRIALVHDFAESLVGDITPNDPMTKEEKHRREFETVKYLCESIIRPCSESASREILDDWLAYEKQTCLEGRYVKDIDKYEMLVQCFEYEQKYNGKKDLKQFLGAINDIKTDEVKKWTQSLLEDRQAFFDSLKE train_WT_idx003119 train +h2o2 C[n+]1cn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c2[nH]c(=N)nc(O)c21 MAEEVSTLMKATVLMRQPGRVQEIVGALRKGGGDRLQVISDFDMTLSRFAYNGKRCPSSYNILDNSKIISEECRKELTALLHHYYPIEIDPHRTVKEKLPHMVEWWTKAHNLLCQQKIQKFQIAQVVRESNAMLREGYKTFFNTLYHNNIPLFIFSAGIGDILEEIIRQMKVFHPNIHIVSNYMDFNEDGFLQGFKGQLIHTYNKNSSACENSGYFQQLEGKTNVILLGDSIGDLTMADGVPGVQNILKIGFLNDKVEERRERYMDSYDIVLEKDETLDVVNGLLQHILCQGVQLEMQGP train_WT_idx003120 train +h2o2 O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O MAEEVSTLMKATVLMRQPGRVQEIVGALRKGGGDRLQVISDFDMTLSRFAYNGKRCPSSYNILDNSKIISEECRKELTALLHHYYPIEIDPHRTVKEKLPHMVEWWTKAHNLLCQQKIQKFQIAQVVRESNAMLREGYKTFFNTLYHNNIPLFIFSAGIGDILEEIIRQMKVFHPNIHIVSNYMDFNEDGFLQGFKGQLIHTYNKNSSACENSGYFQQLEGKTNVILLGDSIGDLTMADGVPGVQNILKIGFLNDKVEERRERYMDSYDIVLEKDETLDVVNGLLQHILCQGVQLEMQGP train_WT_idx003121 train +h2o2 C[n+]1cn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c2[nH]c(=N)nc(O)c21 MGFDEKREPTGGRLRLQDIPALTQDHCRMRDPAEVERIINEFVIGGPERMQIVSDFDYTITKQRTEDGGAVPSSFGIFNACQSLPENFKAETDKLYHKYRPIEIDPHMPIAEKVQYMIEWWTKSGELTSGFPFDQSEIDQIASKYTHALRDRTHEFFADLQRLGIPTLVFSAGLGNSVVSVLRQANVLHPNVKVVSNFLQFRDGLLDGFQQPMIHTFNKNETVLNETSEYYDLVHTRDHIIVMGDSIGDADMASGVPASSHIMKIGFLFDHVEANMKKYMDTFDIVLVDDQTMDVPRTLLSLIEKQHKLNLEAPKQSSL train_WT_idx003122 train +h2o2 O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O MAAPPQPVTHLIFDMDGLLLDTERLYSVVFQEICNRYDKKYSWDVKSLVMGKKALEAAQIIIDVLQLPMSKEELVEESQTKLKEVFPTAALMPGAEKLIIHLRKHGIPFALATSSGSASFDMKTSRHKEFFSLFSHIVLGDDPEVQHGKPDPDIFLACAKRFSPPPAMEKCLVFEDAPNGVEAALAAGMQVVMVPDGNLSRDLTTKATLVLNSLQDFQPELFGLPSYE train_WT_idx003125 train +h2o2 Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C MAAPPQPVTHLIFDMDGLLLDTERLYSVVFQEICNRYDKKYSWDVKSLVMGKKALEAAQIIIDVLQLPMSKEELVEESQTKLKEVFPTAALMPGAEKLIIHLRKHGIPFALATSSGSASFDMKTSRHKEFFSLFSHIVLGDDPEVQHGKPDPDIFLACAKRFSPPPAMEKCLVFEDAPNGVEAALAAGMQVVMVPDGNLSRDLTTKATLVLNSLQDFQPELFGLPSYE train_WT_idx003126 train +h2o2 Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O MANIDLHFHSRTSDGALTPTEVIDRAAARAPALLALTDHDCTGGLAEAAAAAARRGIPFLNGVEVSVSWGRHTVHIVGLGIDPAEPALAAGLKSIREGRLERARQMGASLEAAGIAGCFDGAMRWCDNPEMISRTHFARHLVDSGAVKDMRTVFRKYLTPGKPGYVSHQWASLEDAVGWIVGAGGMAVIAHPGRYDMGRTLIERLILDFQAAGGQGIEVASGSHSLDDMHKFALHADRHGLYASSGSDFHAPGEGGRDVGHTEDLPPICRPIWRELEARILRPAD train_WT_idx003127 train +h2o2 O=c1nc(O)ccn1[C@H]1C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O1 MANIDLHFHSRTSDGALTPTEVIDRAAARAPALLALTDHDCTGGLAEAAAAAARRGIPFLNGVEVSVSWGRHTVHIVGLGIDPAEPALAAGLKSIREGRLERARQMGASLEAAGIAGCFDGAMRWCDNPEMISRTHFARHLVDSGAVKDMRTVFRKYLTPGKPGYVSHQWASLEDAVGWIVGAGGMAVIAHPGRYDMGRTLIERLILDFQAAGGQGIEVASGSHSLDDMHKFALHADRHGLYASSGSDFHAPGEGGRDVGHTEDLPPICRPIWRELEARILRPAD train_WT_idx003128 train +h2o2 O=[N+]([O-])c1ccc(OP(=O)(O)Oc2ccc([N+](=O)[O-])cc2)cc1 MKIGIMSDTHDHLPNIRKAIEIFNDENVETVIHCGDFVSLFVIKEFENLNANIIATYGNNDGERCKLKEWLKDINEENIIDDFISVEIDDLKFFITHGHHQSVLEMAIKSGLYDVVIYGHTHERVFEEVDDVLVINPGECCGYLTGIPTIGILDTEKKEYREIVLE train_WT_idx003129 train +h2o2 O=[N+]([O-])c1ccc(OP(=O)(O)Oc2ccc([N+](=O)[O-])cc2)cc1 MNLLSLLLILLGIILGVVGGYVVARNLLLQKQSQARQTAEDIVNQAHKEADNIKKEKLLEAKEENQILREQTEAELRERRSELQRQETRLLQKEENLERKSDLLDKKDEILEQKESKIEEKQQQVDAKESSVQTLIMKHEQELERISGLTQEEAINEQLQRVEEELSQDIAVLVKEKEKEAKEKVDKTAKELLATAVQRLAADHTSESTVSVVNLPNDEMKGRIIGREGRNIRTLETLTGIDLIIDDTPEAVILSGFDPIRREIARTALVNLVSDGRIHPGRIEDMVEKARKEVDDIIREAGEQATFEVNAHNMHPDLVKIVGRLNYRTSYGQNVLKHSIEVAHLASMLAAELGEDETLAKRAGLLHDVGKAIDHEVEGSHVEIGVELAKKYGENETVINAIHSHHGDVEPTSIISILVAAADALSAARPGARKETLENYIRRLERLETLSESYDGVEKAFAIQAGREIRVIVSPEEIDDLKSYRLARDIKNQIEDELQYPGHIKVTVVRETRAVEYAK train_WT_idx003134 train +h2o2 O=[N+]([O-])c1ccc(OP(=O)(O)Oc2ccc([N+](=O)[O-])cc2)cc1 MMQVYHLSHIDLDGYACQLVSKQFFKNIQCYNANYGREVSARIYEILNAIAQSKESEFLILVSDLNLNLNEAEYLQDKIQEHRLQNKNIQIQLLDHHISGKEVAESFHWYFLDINRCATKIVYEFLKKHYAILEPKNTTWLEPLVEMVNSVDIWDTQGYGFELGKVCMRMINQSSELNRFMFDDENRNYKLKLLEEVKNYLFLENAPVAYDNDLFKLKKIALGGDPDAETMDNISSNAQTHLLSLKKHDCSVYYQDKKGFLSYSMGGISVLANLFLTQNPDFDFYMDVNAKGNVSLRANGNCDVCELSQMCFNGGGHRNASGGKIDGFRESFNYRDIKEQIEEIFNNA train_WT_idx003135 train +h2o2 N=c1nc(O)c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3O)c2[nH]1 MMQVYHLSHIDLDGYACQLVSKQFFKNIQCYNANYGREVSARIYEILNAIAQSKESEFLILVSDLNLNLNEAEYLQDKIQEHRLQNKNIQIQLLDHHISGKEVAESFHWYFLDINRCATKIVYEFLKKHYAILEPKNTTWLEPLVEMVNSVDIWDTQGYGFELGKVCMRMINQSSELNRFMFDDENRNYKLKLLEEVKNYLFLENAPVAYDNDLFKLKKIALGGDPDAETMDNISSNAQTHLLSLKKHDCSVYYQDKKGFLSYSMGGISVLANLFLTQNPDFDFYMDVNAKGNVSLRANGNCDVCELSQMCFNGGGHRNASGGKIDGFRESFNYRDIKEQIEEIFNNA train_WT_idx003137 train +h2o2 Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O MDGNAPEPRYWEKMRLVAEVLKAVEGPIYIATHVDPDGDAIGSSLGLYRALKALGKEAYWVADPPRFLRFLPKEEEYSDPVEKLPPGATLVALDSAEPSRVVGVPVEGFVINIDHHGTNPRFGHLHVVDPSKAATAQMVKDLIDLLGVEWTAEIATPVLTGILTDTGNFRFANTTPEVLRVAAELLGYGVKLAELTDRLQFRPPSYFRLMGQVLSTVAFHFGGLLVTAHLPEDAGAEEDSDDFVGLIRYVEGSVVSVFLRKREEGVKVSIRSRGGVSAQNIALKLGGGGHVPAAGATLKGLDLDQAYERVLEAVREELTRAGYL train_WT_idx003138 train +h2o2 [Zn+2] MKKKVLALAAAITVVAPLQSVAFAHENDGGSKIKIVHRWSAEDKHKEGVNSHLWIVNRAIDIMSRNTTLVKQDRVAQLNEWRTELENGIYAADYENPYYDNSTFASHFYDPDNGKTYIPFAKQAKETGAKYFKLAGESYKNKDMKQAFFYLGLSLHYLGDVNQPMHAANFTNLSYPQGFHSKYENFVDTIKDNYKVTDGNGYWNWKGTNPEEWIHGAAVVAKQDYSGIVNDNTKDWFVKAAVSQEYADKWRAEVTPMTGKRLMDAQRVTAGYIQLWFDTYGDR train_WT_idx003140 train +h2o2 Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O MGSGSSSYRPKAIYLDIDGRIQKVIFSKYCNSSDIMDLFCIATGLPRNTTISLLTTDDAMVSIDPTMPANSERTPYKVRPVAIKQLSAGVEDKRTTSRGQSAERPLRDRRVVGLEQPRREGAFESGQVEPRPREPQGCYQEGQRIPPEREELIQSVLAQVAEQFSRAFKINELKAEVANHLAVLEKRVELEGLKVVEIEKCKSDIKKMREELAARSSRTNCPCKYSFLDNHKKLTPRRDVPTYPKYLLSPETIEALRKPTFDVWLWEPNEMLSCLEHMYHDLGLVRDFSINPVTLRRWLFCVHDNYRNNPFHNFRHCFCVAQMMYSMVWLCSLQEKFSQTDILILMTAAICHDLDHPGYNNTYQINARTELAVRYNDISPLENHHCAVAFQILAEPECNIFSNIPPDGFKQIRQGMITLILATDMARHAEIMDSFKEKMENFDYSNEEHMTLLKMILIKCCDISNEVRPMEVAEPWVDCLLEEYFMQSDREKSEGLPVAPFMDRDKVTKATAQIGFIKFVLIPMFETVTKLFPMVEEIMLQPLWESRDRYEELKRIDDAMKELQKKTDSLTSGATEKSRERSRDVKNSEGDCA train_WT_idx003142 train +h2o2 N=c1nc(O)c2ncn([C@@H]3O[C@H](CO)[C@H]4OP(=O)(O)O[C@H]43)c2[nH]1 MKIYLVGGAVRDALLGLPVKDRDWVVVGSTPQEMLDAGYQQVGRDFPVFLHPQTHEEYALARTERKSGSGYTGFTCYAAPDVTLEDDLKRRDLTINALAQDDNGEIIDPYNGLGDLQNRLLRHVSPAFGEDPLRVLRVARFAARYAHLGFRIADETLALMREMTHAGELEHLTPERVWKETESALTTRNPQVFFQVLRDCGALRVLFPEIDALFGVPAPAKWHPEIDTGIHTLMTLSMAAMLSPQVDVRFATLCHDLGKGLTPPELWPRHHGHGPAGVKLVEQLCQRLRVPNEIRDLARLVAEFHDLIHTFPMLNPKTIVKLFDSIDAWRKPQRVEQLALTSEADVRGRTGFESADYPQGRWLREAWEVAQSVPTKAVVEAGFKGVEIREELTRRRIAAVASWKEQRCPKPE train_WT_idx003143 train +h2o2 CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)COP(=O)(O)OCC[N+](C)(C)C MAGKLGVLLLALVLSLAQPASARRKLLVFLLDGFRADYISDEALESLPGFKEIVSRGVKVDYLTPDFPTLSYPNYYSLMTGRHCEVHQMTGNYMWDPDTNKSFDLGINRDSRLPLWWNGSEPLWVTLTKAKRKVYMYYWPGCEVEILGVRPTYCLEYKSVPTDINFVNAVSGALDVFKSGQADLAAIYYERVDVEGHHYGPSSPQRKDAVKAVDTVMAYMTKWIQERDLQDDLNVIIFSDHGMTDISWTDKVIKLDNYINLRDLQQLKGRGPVVSLWPAPGKHSEIYNKVRRVEHMTVYAKEDIPSRFYYKKGKFVSPLTLVADEGWFITENRESLPFWMNSTVTRKPEGWQWGWHGYDNELRAMRGIFLAFGPDFKSDFRAAPIRVVDIYNLMCKVTGVTPLPNNGSWSRVMCMLKDPASSAPGAPPCACALVTVLLVLLAILA train_WT_idx003145 train +h2o2 [Ca+2] MTSRYRSSEAHQGLASFSPRRRTVVKAAAATAVLAGPLAAALPARATTGTPAFLHGVASGDPLPDGVLLWTRVTPTADATPGSGLGPDTEVGWTVATDKAFTNVVAKGSTTATAASDHTVKADIRGLAPATDHWFRFSAGGTDSPAGRARTAPAADAAVAGLRFGVVSCANWEAGYFAAYRHLAARGDLDAWLHLGDYIYEYGAGEYGTRGTSVRSHAPAHEILTLADYRVRHGRYKTDPDLQALHAAAPVVAIWDDHEIANDTWSGGAENHTEGVEGAWAARQAAAKQAYFEWMPVRPAIAGTTYRRLRFGKLADLSLLDLRSFRAQQVSLGDGDVDDPDRTLTGRAQLDWLKAGLKSSDTTWRLVGNSVMIAPFAIGSLSAELLKPLAKLLGLPQEGLAVNTDQWDGYTDDRRELLAHLRSNAIRNTVFLTGDIHMAWANDVPVNAGTYPLSASAATEFVVTSVTSDNLDDLVKVPEGTVSALASPVIRAANRHVHWVDTDRHGYGVLDITAERAQMDYYVLSDRTQAGATASWSRSYRTRSGTQRVERTYDPE train_WT_idx003146 train +h2o2 O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1 MTSRYRSSEAHQGLASFSPRRRTVVKAAAATAVLAGPLAAALPARATTGTPAFLHGVASGDPLPDGVLLWTRVTPTADATPGSGLGPDTEVGWTVATDKAFTNVVAKGSTTATAASDHTVKADIRGLAPATDHWFRFSAGGTDSPAGRARTAPAADAAVAGLRFGVVSCANWEAGYFAAYRHLAARGDLDAWLHLGDYIYEYGAGEYGTRGTSVRSHAPAHEILTLADYRVRHGRYKTDPDLQALHAAAPVVAIWDDHEIANDTWSGGAENHTEGVEGAWAARQAAAKQAYFEWMPVRPAIAGTTYRRLRFGKLADLSLLDLRSFRAQQVSLGDGDVDDPDRTLTGRAQLDWLKAGLKSSDTTWRLVGNSVMIAPFAIGSLSAELLKPLAKLLGLPQEGLAVNTDQWDGYTDDRRELLAHLRSNAIRNTVFLTGDIHMAWANDVPVNAGTYPLSASAATEFVVTSVTSDNLDDLVKVPEGTVSALASPVIRAANRHVHWVDTDRHGYGVLDITAERAQMDYYVLSDRTQAGATASWSRSYRTRSGTQRVERTYDPE train_WT_idx003147 train +h2o2 O=[N+]([O-])c1ccc(OP(=O)(O)Oc2ccc([N+](=O)[O-])cc2)cc1 MTSRYRSSEAHQGLASFSPRRRTVVKAAAATAVLAGPLAAALPARATTGTPAFLHGVASGDPLPDGVLLWTRVTPTADATPGSGLGPDTEVGWTVATDKAFTNVVAKGSTTATAASDHTVKADIRGLAPATDHWFRFSAGGTDSPAGRARTAPAADAAVAGLRFGVVSCANWEAGYFAAYRHLAARGDLDAWLHLGDYIYEYGAGEYGTRGTSVRSHAPAHEILTLADYRVRHGRYKTDPDLQALHAAAPVVAIWDDHEIANDTWSGGAENHTEGVEGAWAARQAAAKQAYFEWMPVRPAIAGTTYRRLRFGKLADLSLLDLRSFRAQQVSLGDGDVDDPDRTLTGRAQLDWLKAGLKSSDTTWRLVGNSVMIAPFAIGSLSAELLKPLAKLLGLPQEGLAVNTDQWDGYTDDRRELLAHLRSNAIRNTVFLTGDIHMAWANDVPVNAGTYPLSASAATEFVVTSVTSDNLDDLVKVPEGTVSALASPVIRAANRHVHWVDTDRHGYGVLDITAERAQMDYYVLSDRTQAGATASWSRSYRTRSGTQRVERTYDPE train_WT_idx003148 train +h2o2 CCCCCCCCCCCCCCCC/C=C\OC[C@@H](O)COP(=O)(O)OCCN MHPMRRAVVLVVTVALVLAFPGPAAGETTRTTDNPWLDARVLNMAHAGGENEAPANTLYAFKRAVKLGANMLELDVQSTKDDQLVVIHNATVDQTTDGTGKVRDLTFEQVHELDAAYNFIPGRHAVPGEPPESYPLRGVRTGEKKPPPGYQPSDFAIPKLADVLEAFPRTPINIEIKGTSDADIPSFLHNAKLLARLLKKTGRTDFIVTSFNDLAVAKFHLLAPDIPIAPGMAGLAAYFLLGVKPMHGTVALQIPVRYQGLEIATPEFIRRAHADGYAVHVWFSGTAPDDEATYNRIIDSCADGLMPAYPALLERILDERGIERPGRPGVDPCG train_WT_idx003149 train +h2o2 N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](OP(=O)(O)OP(=O)(O)O)[C@H]3O)c2[nH]1 MTAQRSTTNPVLEPLVAVHREIYPKADLSILQRAYEVADQRHASQLRQSGDPYITHPLAVANILAELGMDTTTLVAALLHDTVEDTGYTLEALTEEFGEEVGHLVDGVTKLDRVVLGSAAEGETIRKMITAMARDPRVLVIKVADRLHNMRTMRFLPPEKQARKARETLEVIAPLAHRLGMASVKWELEDLSFAILHPKKYEEIVRLVAGRAPSRDTYLAKVRAEIVNTLTASKIKATVEGRPKHYWSIYQKMIVKGRDFDDIHDLVGVRILCDEIRDCYAAVGVVHSLWQPMAGRFKDYIAQPRYGVYQSLHTTVVGPEGKPLEVQIRTRDMHRTAEYGIAAHWRYKEAKGRNGVLHPHAAAEIDDMAWMRQLLDWQREAADPGEFLESLRYDLAVQEIFVFTPKGDVITLPTGSTPVDFAYAVHTEVGHRCIGARVNGRLVALERKLENGEVVEVFTSKAPNAGPSRDWQQFVVSPRAKTKIRQWFAKERREEALETGKDAMAREVRRGGLPLQRLVNGESMAAVARELHYADVSALYTAIGEGHVSAKHVVQRLLAELGGIDQAEEELAERSTPATMPRRPRSTDDVGVSVPGAPGVLTKLAKCCTPVPGDVIMGFVTRGGGVSVHRTDCTNAASLQQQAERIIEVLWAPSPSSVFLVAIQVEALDRHRLLSDVTRALADEKVNILSASVTTSGDRVAISRFTFEMGDPKHLGHLLNAVRNVEGVYDVYRVTSAA train_WT_idx003150 train +h2o2 N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](OP(=O)(O)OP(=O)(O)O)[C@H]3O)c2[nH]1 MTAQRSTTNPVLEPLVAVHREIYPKADLSILQRAYEVADQRHASQLRQSGDPYITHPLAVANILAELGMDTTTLVAALLHDTVEDTGYTLEALTEEFGEEVGHLVDGVTKLDRVVLGSAAEGETIRKMITAMARDPRVLVIKVADRLHNMRTMRFLPPEKQARKARETLEVIAPLAHRLGMASVKWELEDLSFAILHPKKYEEIVRLVAGRAPSRDTYLAKVRAEIVNTLTASKIKATVEGRPKHYWSIYQKMIVKGRDFDDIHDLVGVRILCDEIRDCYAAVGVVHSLWQPMAGRFKDYIAQPRYGVYQSLHTTVVGPEGKPLEVQIRTRDMHRTAEYGIAAHWRYKEAKGRNGVLHPHAAAEIDDMAWMRQLLDWQREAADPGEFLESLRYDLAVQEIFVFTPKGDVITLPTGSTPVDFAYAVHTEVGHRCIGARVNGRLVALERKLENGEVVEVFTSKAPNAGPSRDWQQFVVSPRAKTKIRQWFAKERREEALETGKDAMAREVRRGGLPLQRLVNGESMAAVARELHYADVSALYTAIGEGHVSAKHVVQRLLAELGGIDQAEEELAERSTPATMPRRPRSTDDVGVSVPGAPGVLTKLAKCCTPVPGDVIMGFVTRGGGVSVHRTDCTNAASLQQQAERIIEVLWAPSPSSVFLVAIQVEALDRHRLLSDVTRALADEKVNILSASVTTSGDRVAISRFTFEMGDPKHLGHLLNAVRNVEGVYDVYRVTSAA train_WT_idx003151 train +h2o2 CCOP(=O)(OCC)Oc1ccc([N+](=O)[O-])cc1 MQTRRVVLKSAAAAGTLLGGLAGCASVAGSIGTGDRINTVRGPITISEAGFTLTHEHICGSSAGFLRAWPEFFGSRKALAEKAVRGLRRARAAGVRTIVDVSTFDIGRDVSLLAEVSRAADVHIVAATGLWFDPPLSMRLRSVEELTQFFLREIQYGIEDTGIRAGIIKVATTGKATPFQELVLKAAARASLATGVPVTTHTAASQRDGEQQAAIFESEGLSPSRVCIGHSDDTDDLSYLTALAARGYLIGLDHIPHSAIGLEDNASASALLGIRSWQTRALLIKALIDQGYMKQILVSNDWLFGFSSYVTNIMDVMDRVNPDGMAFIPLRVIPFLREKGVPQETLAGITVTNPARFLSPTLRAS train_WT_idx003152 train +h2o2 CCOP(=O)(OCC)Oc1ccc([N+](=O)[O-])cc1 MAKLIALTLLGMGLALFRNHQSSYQTRLNALREVQPVELPNCNLVKGIETGSEDLEILPNGLAFISSGLKYPGIKSFNPNSPGKILLMDLNEEDPTVLELGITGSKFDVSSFNPHGISTFTDEDNAMYLLVVNHPDAKSTVELFKFQEEEKSLLHLKTIRHKLLPNLNDIVAVGPEHFYGTNDHYFLDPYLQSWEMYLGLAWSYVVYYSPSEVRVVAEGFDFANGINISPDGKYVYIAELLAHKIHVYEKHANWTLTPLKSLDFNTLVDNISVDPETGDLWVGCHPNGMKIFFYDSENPPASEVLRIQNILTEEPKVTQVYAENGTVLQGSTVASVYKGKLLIGTVFHKALYCEL train_WT_idx003153 train +h2o2 CC(C)OP(=O)(F)OC(C)C MEIPVIEPLFTKVTEDIPGAEGPVFDKNGDFYIVAPEVEVNGKPAGEILRIDLKTGKKTVICKPEVNGYGGIPAGCQCDRDANQLFVADMRLGLLVVQTDGTFEEIAKKDSEGRRMQGCNDCAFDYEGNLWITAPAGEVAPADYTRSMQEKFGSIYCFTTDGQMIQVDTAFQFPNGIAVRHMNDGRPYQLIVAETPTKKLWSYDIKGPAKIENKKVWGHIPGTHEGGADGMDFDEDNNLLVANWGSSHIEVFGPDGGQPKMRIRCPFEKPSNLHFKPQTKTIFVTEHENNAVWKFEWQRNGKKQYCETLKFGIF train_WT_idx003154 train +h2o2 O=CCP(=O)(O)O MKIEAVIFDWAGTTVDYGCFAPLEVFMEIFHKRGVAITAEEARKPMGLLKIDHVRALTEMPRIASEWNRVFRQLPTEADIQEMYEEFEEILFAILPRYASPINGVKEVIASLRERGIKIGSTTGYTREMMDIVAKEAALQGYKPDFLVTPDDVPAGRPYPWMCYKNAMELGVYPMNHMIKVGDTVSDMKEGRNAGMWTVGVILGSSELGLTEEEVENMDSVELREKIEVVRNRFVENGAHFTIETMQELESVMEHIEKQELIIS train_WT_idx003155 train +h2o2 O=C(O)C(=O)CP(=O)(O)O MTKNQALRAALDSGRLFTAMAAHNPLVAKLAEQAGFGGIWGSGFELSASYAVPDANILSMSTHLEMMRAIASTVSIPLIADIDTGFGNAVNVHYVVPQYEAAGASAIVMEDKTFPKDTSLRTDGRQELVRIEEFQGKIAAATAARADRDFVVIARVEALIAGLGQQEAVRRGQAYEEAGADAILIHSRQKTPDEILAFVKSWPGKVPLVLVPTAYPQLTEADIAALSKVGIVIYGNHAIRAAVGAVREVFARIRRDGGIREVDAALPSVKEIIELQGDERMRAVEARYLK train_WT_idx003156 train +h2o2 O=C([O-])C(=O)[O-] MTKNQALRAALDSGRLFTAMAAHNPLVAKLAEQAGFGGIWGSGFELSASYAVPDANILSMSTHLEMMRAIASTVSIPLIADIDTGFGNAVNVHYVVPQYEAAGASAIVMEDKTFPKDTSLRTDGRQELVRIEEFQGKIAAATAARADRDFVVIARVEALIAGLGQQEAVRRGQAYEEAGADAILIHSRQKTPDEILAFVKSWPGKVPLVLVPTAYPQLTEADIAALSKVGIVIYGNHAIRAAVGAVREVFARIRRDGGIREVDAALPSVKEIIELQGDERMRAVEARYLK train_WT_idx003158 train +h2o2 O=C(O)C(=O)CS(=O)(=O)O MTKNQALRAALDSGRLFTAMAAHNPLVAKLAEQAGFGGIWGSGFELSASYAVPDANILSMSTHLEMMRAIASTVSIPLIADIDTGFGNAVNVHYVVPQYEAAGASAIVMEDKTFPKDTSLRTDGRQELVRIEEFQGKIAAATAARADRDFVVIARVEALIAGLGQQEAVRRGQAYEEAGADAILIHSRQKTPDEILAFVKSWPGKVPLVLVPTAYPQLTEADIAALSKVGIVIYGNHAIRAAVGAVREVFARIRRDGGIREVDAALPSVKEIIELQGDERMRAVEARYLK train_WT_idx003159 train +h2o2 S=C=S MVSEYIDSELKRLEDYALRRVKGIPNNRRLWVLTCMDERVHIEQSLGIQPDDAHIYRNAGGIVTDDAIRSASLTTNFFGTKEIIVVTHTDCGMLRFTGEEVAKYFISKGIKPTEVQLDPLLPAFRISSEEDFIKWFKFYEDLGVKSPDEMALKGVEILRNHPLIPKDVRITGYVYEVETHRLRKPNQIIYNETSKFEHGTIVKE train_WT_idx003160 train +h2o2 C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O MKFFLLLFTIGFCWAQYSPNTQQGRTSIVHLFEWRWVDIALECERYLAPKGFGGVQVSPPNENVAIYNPFRPWWERYQPVSYKLCTRSGNEDEFRNMVTRCNNVGVRIYVDAVINHMCGNAVSAGTSSTCGSYFNPGSRDFPAVPYSGWDFNDGKCKTGSGDIENYNDATQVRDCRLTGLLDLALEKDYVRSKIAEYMNHLIDIGVAGFRLDASKHMWPGDIKAILDKLHNLNSNWFPAGSKPFIYQEVIDLGGEPIKSSDYFGNGRVTEFKYGAKLGTVIRKWNGEKMSYLKNWGEGWGFVPSDRALVFVDNHDNQRGHGAGGASILTFWDARLYKMAVGFMLAHPYGFTRVMSSYRWPRQFQNGNDVNDWVGPPNNNGVIKEVTINPDTTCGNDWVCEHRWRQIRNMVIFRNVVDGQPFTNWYDNGSNQVAFGRGNRGFIVFNNDDWSFSLTLQTGLPAGTYCDVISGDKINGNCTGIKIYVSDDGKAHFSISNSAEDPFIAIHAESKL train_WT_idx003161 train +h2o2 O=[N+]([O-])c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 MEKQWWKESVVYQIYPRSFMDSNGDGIGDLRGIISKLDYLKELGIDVIWLSPVYESPNDDNGYDISDYCKIMNEFGTMEDWDELLHEMHERNMKLMMDLVVNHTSDEHNWFIESRKSKDNKYRDYYIWRPGKEGKEPNNWGAAFSGSAWQYDEMTDEYYLHLFSKKQPDLNWDNEKVRQDVYEMMKFWLEKGIDGFRMDVINFISKEEGLPTVETEEEGYVSGHKHFMNGPNIHKYLHEMNEEVLSHYDIMTVGEMPGVTTEEAKLYTGEERKELQMVFQFEHMDLDSGEGGKWDVKPCSLLTLKENLTKWQKALEHTGWNSLYWNNHDQPRVVSRFGNDGMYRIESAKMLATVLHMMKGTPYIYQGEEIGMTNVRFESIDEYRDIETLNMYKEKVMERGEDIEKVMQSIYIKGRDNARTPMQWDDQNHAGFTTGEPWITVNPNYKEINVKQAIQNKDSIFYYYKKLIELRKNNEIVVYGSYDLILENNPSIFAYVRTYGVEKLLVIANFTAEECIFELPEDISYSEVELLIHNYDVENGPIENITLRPYEAMVFKLK train_WT_idx003162 train +h2o2 [Ca+2] MHLPSLSLSLTALAIASPSAAYPHFGSSQPVLHSSSDTTQSRADAIKAAFSHAWDGYLQYAFPHDELHPVSNGYGDSRNGWGASAVDALSTAVIMRNATIVNQILDHVGKIDYSKTNTTVSLFETTIRYLGGMLSGYDLLKGPVSDLVQNSSKIDVLLTQSKNLADVLKFAFDTPSGVPYNNLNITSGGNDGAKTNGLAVTGTLALEWTRLSDLTGDTTYADLSQKAESYLLNPQPKSAEPFPGLVGSNINISNGQFTDAQVSWNGGDDSYYEYLIKMYVYDPKRFGLYKDRWVAAAQSTMQHLASHPSSRPDLTFLASYNNGTLGLSSQHLTCFDGGSFLLGGTVLNRTDFINFGLDLVSGCHDTYNSTLTGIGPESFSWDTSDIPSSQQSLYEKAGFYITSGAYILRPEVIESFYYAWRVTGQETYRDWIWSAFSAVNDYCRTSSGFSGLTDVNAANGGSRYDNQESFLFAEVMKYSYMAFAEDAAWQVQPGSGNQFVFNTEAHPVRVSST train_WT_idx003163 train +h2o2 N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKKKSFSIVIAGGGSTFTPGIVLMLLDHLEEFPIRKLKLYDNDKERQDRIAGACDVFIREKAPDIEFAATTDPEEAFTDVDFVMAHIRVGKYAMRALDEQIPLKYGVVGQETCGPGGIAYGMRSIGGVLEILDYMEKYSPDAWMLNYSNPAAIVAEATRRLRPNSKILNICDMPVGIEDRMAQILGLSSRKEMKVRYYGLNHFGWWTSIQDQEGNDLMPKLKEHVSQYGYIPKTEAEAVEASWNDTFAKARDVQAADPDTLPNTYLQYYLFPDDMVKKSNPNHTRANEVMEGREAFIFSQCDMITREQSSENSEIKIDDHASYIVDLARAIAYNTGERMLLIVENNGAIANFDPTAMVEVPCIVGSNGPEPITVGTIPQFQKGLMEQQVSVEKLTVEAWAEKSFQKLWQALILSKTVPNARVARLILEDLVEANKDFWPELDQSPTRIS train_WT_idx003164 train +h2o2 [Mn+2] MKKKSFSIVIAGGGSTFTPGIVLMLLDHLEEFPIRKLKLYDNDKERQDRIAGACDVFIREKAPDIEFAATTDPEEAFTDVDFVMAHIRVGKYAMRALDEQIPLKYGVVGQETCGPGGIAYGMRSIGGVLEILDYMEKYSPDAWMLNYSNPAAIVAEATRRLRPNSKILNICDMPVGIEDRMAQILGLSSRKEMKVRYYGLNHFGWWTSIQDQEGNDLMPKLKEHVSQYGYIPKTEAEAVEASWNDTFAKARDVQAADPDTLPNTYLQYYLFPDDMVKKSNPNHTRANEVMEGREAFIFSQCDMITREQSSENSEIKIDDHASYIVDLARAIAYNTGERMLLIVENNGAIANFDPTAMVEVPCIVGSNGPEPITVGTIPQFQKGLMEQQVSVEKLTVEAWAEKSFQKLWQALILSKTVPNARVARLILEDLVEANKDFWPELDQSPTRIS train_WT_idx003165 train +h2o2 NC1C(O)O[C@H](CO)C(O[C@@H]2O[C@H](CO)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@H](O)C2N)C1O MHSQHRTARIALAVVLTAIPASLATAGVGYASTQASTAVKAGAGLDDPHKKEIAMELVSSAENSSLDWKAQYKYIEDIGDGRGYTGGIIGFCSGTGDMLELVQHYTDLEPGNILAKYLPALKKVNGSASHSGLGTPFTKDWATAAKDTVFQQAQNDERDRVYFDPAVSQAKADGLRALGQFAYYDAIVMHGPGNDPTSFGGIRKTAMKKARTPAQGGDETTYLNAFLDARKAAMLTEAAHDDTSRVDTEQRVFLKAGNLDLNPPLKWKTYGDPYVINS train_WT_idx003166 train +h2o2 CC(O)=NC1C(OC2C(CO)OC(Oc3ccc4c(C)cc(=O)oc4c3)C(N=C(C)O)C2O)OC(CO)C(O)C1O MSTRKAVIGYYFIPTNQINNYTETDTSVVPFPVSNITPAKAKQLTHINFSFLDINSNLECAWDPATNDAKARDVVNRLTALKAHNPSLRIMFSIGGWYYSNDLGVSHANYVNAVKTPAARTKFAQSCVRIMKDYGFDGVDIDWEYPQAAEVDGFIAALQEIRTLLNQQTIADGRQALPYQLTIAGAGGAFFLSRYYSKLAQIVAPLDYINLMTYDLAGPWEKITNHQAALFGDAAGPTFYNALREANLGWSWEELTRAFPSPFSLTVDAAVQQHLMMEGVPSAKIVMGVPFYGRAFKGVSGGNGGQYSSHSTPGEDPYPNADYWLVGCDECVRDKDPRIASYRQLEQMLQGNYGYQRLWNDKTKTPYLYHAQNGLFVTYDDAESFKYKAKYIKQQQLGGVMFWHLGQDNRNGDLLAALDRYFNAADYDDSQLDMGTGLRYTGVGPGNLPIMTAPAYVPGTTYAQGALVSYQGYVWQTKWGYITSAPGSDSAWLKVGRLA train_WT_idx003167 train +h2o2 C=CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O MKLLMLAFVFLLALATCKGDEFVCEENEPFTCNQTKLFNSGNFEKGFIFGVASSAYQVEGGRGRGLNVWDSFTHRFPEKGGADLGNGDTTCDSYTLWQKDIDVMDELNSTGYRFSIAWSRLLPKGKRSRGVNPGAIKYYNGLIDGLVAKNMTPFVTLFHWDLPQTLQDEYNGFLNKTIVDDFKDYADLCFELFGDRVKNWITINQLYTVPTRGYALGTDAPGRCSPKIDVRCPGGNSSTEPYIVAHNQLLAHAAAVDVYRTKYKDDQKGMIGPVMITRWFLPFDHSQESKDATERAKIFFHGWFMGPLTEGKYPDIMREYVGDRLPEFSETEAALVKGSYDFLGLNYYVTQYAQNNQTIVPSDVHTALMDSRTTLTSKNATGHAPGPPFNAASYYYPKGIYYVMDYFKTTYGDPLIYVTENGFSTPGDEDFEKATADYKRIDYLCSHLCFLSKVIKEKNVNVKGYFAWSLGDNYEFCNGFTVRFGLSYVDFANITGDRDLKASGKWFQKFINVTDEDSTNQDLLRSSVSSKNRDRKSLADA train_WT_idx003168 train +h2o2 CC(O)=N[C@H]1/C(=N/OC(O)=Nc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O MKRKMLKRLLTSAFACMFIANGLITTTVRAVGPKTGEENQVLVPNLNPTPENLEVVGDGFKITSSINLVGEEEADENAVNALREFLTANNIEINSENDPNSTTLIIGEVDDDIPELDEALNGTTAENLKEEGYALVSNDGKIAIEGKDGDGTFYGVQTFKQLVKESNIPEVNITDYPTVSARGIVEGFYGTPWTHQDRLDQIKFYGENKLNTYIYAPKDDPYHREKWREPYPESEMQRMQELINASAENKVDFVFGISPGIDIRFDGDAGEEDFNHLITKAESLYDMGVRSFAIYWDDIQDKSAAKHAQVLNRFNEEFVKAKGDVKPLITVPTEYDTGAMVSNGQPRAYTRIFAETVDPSIEVMWTGPGVVTNEIPLSDAQLISGIYNRNMAVWWNYPVTDYFKGKLALGPMHGLDKGLNQYVDFFTVNPMEHAELSKISIHTAADYSWNMDNYDYDKAWNRAIDMLYGDLAEDMKVFANHSTRMDNKTWAKSGREDAPELRAKMDELWNKLSSKEDASALIEELYGEFARMEEACNNLKANLPEVALEECSRQLDELITLAQGDKASLDMIVAQLNEDTEAYESAKEIAQNKLNTALSSFAVISEKVAQSFIQEALSFDLTLINPRTVKITASSEETSGENAPASFASDGDMNTFWHSKWSSPAHEGPHHLTLELDNVYEINKVKYAPRQDSKNGRITGYKVSVSLDGENFTEVKTGTLEDNAAIKFIEFDSVDAKYVRLDVTDSVSDQANGRGKFATAAEVNVHGKLKENAEVTGSVSLEALEEVQVGENLEVGVGIDELVNAEAFAYDFTLNYDENAFEYVEAISDDGVFVNAKKIEDGKVRVLVSSLTGEPLPAKEVLAKVVLRAEAKAEGSNLSVTNSSVGDGEGLVHEIAGTEKTVNIIEGTSPEIVVNPVRDFKASEINKKNVTVTWTEPETTEGLEGYILYKDGKKVAEIGKDETSYTFKKLNRHTIYNFKIAAKYSNGEVSSKESLTLRTAR train_WT_idx003170 train +h2o2 O=[N+]([O-])c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 MRIGNLNVEIEFIADNIVRVLYYYGREAIVDNSLVVLPNLEKLSIKGESTGPSIISFSSESLSVDINTSNGELIMKDNKGGIVVKEKRRDLKFNEELSTYNVEQEFELSEGERVYGLGQHAGGNGLGQSSAYKLDYSGLSTTLSQRNTDIGIPFIVSSKGYGILWDNYSLGSISLRRNKLKVWFEAGKKIDYYVIYGDSIDDVIKGYRKLTGDAPLLPKWAYGYWQSKERYKSQDEITSVVKEFRERKIPLDVIVLDWRYWGKYGWNAFKFDETDFPRPKDMVEEIHKMGAKLAISIWPTFGKETEVFKDMESKGCIILGTTAFNPFKDECRELFWSYVKGFYDLGIDAYWLDASEPETGLGLVFFSPIHDVDLEIGKGYEYLNAYPLMETKAVYEGQRRISNKRVVILTRSAFAGQQRHSAISWSGDVLGDWATLRAQIPAGLNFSISGIPYWTTDTGGFFSGNPETKAYAEIFVRWFQWSTFCPILRVHGTIFPKEPWRFPREYQEVILKYIRLRYKLLPYIYSLAWMTYSIGYTIMRPLVMDFRDDQNVYDFDEQYMFGPYILISPVTLPSIIEKEVYLPSKEYWYDFWTGEKLEGGRMMDVKVTLDTIPLFVRSGAVLPLLGKNVNNAEEYWDVIDLRVYPGKNGYFELYDDDGITYEYEKGKYYIIPITWDEDKQELTIGKKRGELEMSKKIIKIIWVEKGKGIEHTKPDVEIEYNGKETITVKRG train_WT_idx003173 train +h2o2 O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1OC[C@@H](O)[C@H](O)[C@H]1O MIMNMKNIFYCLLPGLLLGACSNKVYEKTGDSVIVKVQHKETGGPRLVRLQVMGDKLIHVSATADSKFADPQSLIVVPQKKQTSFAVVQNGDTITVSTEEVKASVLASTGEVWFTDKNGELILQENKGGGKTFTPIEVEGTKGYTVCQVFESPEDEAFYGLGQHQADEFNYKGKNEELFQYNTKVSVPFVVSNKNYGILLDSYSFCRFGNPNDYSQLNRIFKLYDKTGQEGALTGTYVPKKGETLVRREDSIYFENLKTIENLPKKLPLMGAKVTYEGEIEPAQTGEFKFILYYAGYVKVYLNNEPVVPERWRTAWNPNSYKFAAHLEAGKRVPLKIEWQPDGGQSYCGLRALTPVNPEEQGKQSWWSEMTKQLDYYFMAGENMDDVISGYRSLTGKSPVMPKWAMGFWQSREKYNTQEEMLGALKGFRDRKIPLDNIVLDWNHWPENAWGSHEFDKARFPDPKAMVDSIHAMHARMMISVWPKFYVTTEHFKEFDENGWMYQQSVKDSLKDWVGPGYHYGFYDAYDPDARKLFWKQMYEHYYPLGIDAWWMDASEPNVRDCTDLEYRKALCGPTALGSSTEFFNAYALMNAEAIYDGQRGVDNNKRVFLLTRSGFAGLQRYSTATWSGDIGTRWEDMKAQISAGLNFAMSGIPYWTMDIGGFCVENRYVAGQKQWNATKTENADYKEWRELNTRWYQFGAFVPLYRAHGQYPFREIWEIAPEGHPAYQSVVYYTKLRYNMMPYIYSLAGMTWFDDYTIMRPLVMDFTADAEVNDIGDQFMFGPSFMVSPVYRYGDRSREIYFPQAEGWYDFYSGKFQAGGERKVIEAPYERIPLYVRAGAIIPFGDDIQYTDEKPAEHIRLYIYQGADGEFTLYEDEGVNYNYEQGMYAMIPMKYDEATKTLVIGERQGEFPGMLKERTFTVVTVNKEKAQPFDLNAKGVTVKYNGSEQTLKL train_WT_idx003174 train +h2o2 OCC1OC(OC2C(OCC3OC(OC4C(COC5OCC(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)OC(OC5C(CO)OC(O)C(O)C5O)C(O)C4O)C(O)C(O)C3OC3OC(COC4OCC(O)C(O)C4O)C(O)C(O)C3O)OCC(O)C2O)C(O)C(O)C1O MIMNMKNIFYCLLPGLLLGACSNKVYEKTGDSVIVKVQHKETGGPRLVRLQVMGDKLIHVSATADSKFADPQSLIVVPQKKQTSFAVVQNGDTITVSTEEVKASVLASTGEVWFTDKNGELILQENKGGGKTFTPIEVEGTKGYTVCQVFESPEDEAFYGLGQHQADEFNYKGKNEELFQYNTKVSVPFVVSNKNYGILLDSYSFCRFGNPNDYSQLNRIFKLYDKTGQEGALTGTYVPKKGETLVRREDSIYFENLKTIENLPKKLPLMGAKVTYEGEIEPAQTGEFKFILYYAGYVKVYLNNEPVVPERWRTAWNPNSYKFAAHLEAGKRVPLKIEWQPDGGQSYCGLRALTPVNPEEQGKQSWWSEMTKQLDYYFMAGENMDDVISGYRSLTGKSPVMPKWAMGFWQSREKYNTQEEMLGALKGFRDRKIPLDNIVLDWNHWPENAWGSHEFDKARFPDPKAMVDSIHAMHARMMISVWPKFYVTTEHFKEFDENGWMYQQSVKDSLKDWVGPGYHYGFYDAYDPDARKLFWKQMYEHYYPLGIDAWWMDASEPNVRDCTDLEYRKALCGPTALGSSTEFFNAYALMNAEAIYDGQRGVDNNKRVFLLTRSGFAGLQRYSTATWSGDIGTRWEDMKAQISAGLNFAMSGIPYWTMDIGGFCVENRYVAGQKQWNATKTENADYKEWRELNTRWYQFGAFVPLYRAHGQYPFREIWEIAPEGHPAYQSVVYYTKLRYNMMPYIYSLAGMTWFDDYTIMRPLVMDFTADAEVNDIGDQFMFGPSFMVSPVYRYGDRSREIYFPQAEGWYDFYSGKFQAGGERKVIEAPYERIPLYVRAGAIIPFGDDIQYTDEKPAEHIRLYIYQGADGEFTLYEDEGVNYNYEQGMYAMIPMKYDEATKTLVIGERQGEFPGMLKERTFTVVTVNKEKAQPFDLNAKGVTVKYNGSEQTLKL train_WT_idx003175 train +h2o2 CC(O)=N[C@@H]1[C@@H](O)C[C@](Oc2ccc3c(C)cc(=O)oc3c2)(C(=O)O)O[C@H]1C(O)[C@H](O)CO MLPSTVQTLTLLLTSGGVLLSLYVSASLSYLLYSDVLLKFSSTKTTAPTMSLECTNASNAQTVNHSATKEMTFPPPEPEWTYPRLSCQGSTFQKALLISPHRFGEIKGNSAPLIIREPFVACGPKECRHFALTHYAAQPGGYYNGTRKDRNKLRHLVSVKLGKIPTVENSIFHMAAWSGSACHDGREWTYIGVDGPDNDALVKIKYGEAYTDTYHSYAHNILRTQESACNCIGGDCYLMITDGSASGISKCRFLKIREGRIIKEILPTGRVEHTEECTCGFASNKTIECACRDNSYTAKRPFVKLNVETDTAEIRLMCTKTYLDTPRPDDGSIAGPCESNGDKWLGGIKGGFVHQRMASKIGRWYSRTMSKTNRMGMELYVKYDGDPWTDSDALTLSGVMVSIEEPGWYSFGFEIKDKKCDVPCIGIEMVHDGGKDTWHSAATAIYCLMGSGQLLWDTVTGVDMAL train_WT_idx003176 train +h2o2 CC(O)=N[C@@H]1[C@@H](O)C[C@](Oc2ccc3c(C)cc(=O)oc3c2)(C(=O)O)O[C@H]1C(O)[C@H](O)CO MNPNQKIITIGSICMVVGIISLILQIGNIISIWISHSIQTGSQNHTGICNQSIITYKNSTWVNQTYVNISNTNVVAGKGTTSVILAGNSSLCPIRGWAIYSKDNGIRIGSKGDVFVIREPFISCSHLECRTFFLTQGALLNDKHSNGTVKDRSPYRALMSCPVGEAPSPYNSRFESVAWSACACHDGMGWLTIGISGPDDEAVAVLKYNGIITETIKSWRKKILRTQESECVCVNGSCFTIMTDGPSDGPASYKIFKIEKGKVTKSIELDAPNSHYEECSCYPDTGKVMCVCRDNWHGSNRPWVSFDQNLDYQIGYICSGVFGDNPRPKDGKGSCGPVYVDGANGVKGFSYRYGNGVWIGRTKSDSSRQGFEMIWDPNGWTETDSNFFVKQDIVAMTDWSGYSGSFVQHPELTGLDCMRPCFWVELIRGRPKEKTIWTSGSSISFCGVNSDTVDWSWPDGAELPFTIDK train_WT_idx003178 train +h2o2 CC(O)=N[C@@H]1[C@@H](O)C[C@](Oc2ccc3c(C)cc(=O)oc3c2)(C(=O)O)O[C@H]1C(O)[C@H](O)CO MNPNQKIITIGSICMVVGIISLILQIGNIVSIWISHSIQTGNQNHTGTCDQSIITYKNSTWVNQTYVNISNTNVVAGKDTTSVILAGNSSLCPIRGWAIYSKDNGVRIGSKGDVFVIREPFISCSHLECKTFFLTQGALLNDKHSNGTVKDRSPYRALMSCPVGEAPSPYNSRFESVAWSASACHDGMGWLTIGISGPDDGAVAVLKYNGIITETIKSWRKEILRTQESECVCVNGSCFTIMTDGPSGGPASYKIFKIEKGKVTKSIELDAPNSHYEECSCYPDTSKVMCVCRDNWHGSNRPWVSFDQNLDYQMGYICSGVFGDNPRPKDGKGSCGPVNVDGADGVKGFSYRYGNGGWIGRTKSNSSRKGFEMIWDPNGWTDPDSNFLVKQDIVAMTDWSGYSGSFVQHPELTGLDCMRPCFWVELIRGRPKENTIWTSGSSISFCGVNSDTVDWSWPDDAELPLNIDK train_WT_idx003179 train +h2o2 CC(O)=N[C@@H]1[C@@H](O)C[C@](Oc2ccc3c(C)cc(=O)oc3c2)(C(=O)O)O[C@H]1C(O)[C@H](O)CO MNPNQKIITIGSICMAIGIISLILQIGNIVSIWISHSIQTGSQNYTGICNQRIITYENSTWVNQTYVNINNTNVVAGQDTTSVALAGNSSLCPISGWAIYSKDNSIRIGSKGDVFVIREPFISCSHLECRTFFLTQGALLNDKHSNGTVKDRSPYRALMSCPIGEAPSPYNSRFESVAWSASACHDGMGWLTIGISGPDDGAVAVLKYNGIITETIKSWRKRILRTQESECVCVNGSCFTIMTDGPNNGPASYKIFKIEKGKITKSIELDAPNSHYEECSCYPDAGTVMCVCRDNWHGSNRPWVSFNQNLDYQIGYICSGVFGDNPRPKDGKGSCGPVTVDGADGVKGFSYRYGNGVWIGRTKSNSSRRGFEMIWDPNGWTDTDSKFLVKQDVVAMTDWSGYSGSFVQHPELTGLDCMRPCFWVELIRGRPRENTTIWTSGSSISFCGVNGDTANWSWPDGAELPFTIDK train_WT_idx003180 train +h2o2 CC(O)=N[C@@H]1[C@@H](O)C[C@](Oc2ccc3c(C)cc(=O)oc3c2)(C(=O)O)O[C@H]1C(O)[C@H](O)CO MNPNQKIITIGSISMAIGIISLILQIGNIISIWASHSIQTGSQNHTGICNQRIITYENSTWVNQTYVNINNTNVVAGKDKTSVTLAGNSSLCPIRGWAIYTKDNSIRIGSKGDVFVIREPFISCSHLECRTFFLTQGALLNDKHSNGTVKDRSPYRALMSCPLGEAPSPYNSRFESVAWSASACHDGMGWLTIGISGPDNGAVAVLKYNGIITETIKSWKKRILRTQESECVCVNGSCFTIMTDGPSNGAASYRIFKIEKGKVTKSIELDAPNYHYEECSCYPDTGTVMCVCRDNWHGSNRPWVSFNQNLDYQIGYICSGVFGDNPRPKDGEGSCNPVTVDGADGVKGFSYRYGNGVWIGRTKSNRLRKGFEMIWDPNGWTDTDSDFSVKQDVVAMTDWSGYSGSFVQHPELTGLDCMRPCFWVELIRGRPRENTTIWTSGSSISFCGVNSDTANWSWPDGAELPFTIDK train_WT_idx003181 train +h2o2 [Ca+2] MNPNQKIITIGSICLVVGLISLILQIGNIISIWISHSIQTGSQNHTGICNQNIITYKNSTWVKDTTSVILTGNSSLCPIRGWAIYSKDNSIRIGSKGDVFVIREPFISCSHLECRTFFLTQGALLNDKHSNGTVKDRSPYRALMSCPVGEAPSPYNSRFESVAWSASACHDGMGWLTIGISGPDNGAVAVLKYNGIITETIKSWRKKILRTQESECACVNGSCFTIMTDGPSDGLASYKIFKIEKGKVTKSIELNAPNSHYEECSCYPDTGKVMCVCRDNWHGSNRPWVSFDQNLDYQIGYICSGVFGDNPRPEDGTGSCGPVYVDGANGVKGFSYRYGNGVWIGRTKSHSSRHGFEMIWDPNGWTETDSKFSVRQDVVAMTDWSGYSGSFVQHPELTGLDCMRPCFWVELIRGRPKEKTIWTSASSISFCGVNSDTVDWSWPDGAELPFSIDK train_WT_idx003182 train +h2o2 CC(O)=N[C@@H]1[C@@H](O)C[C@](Oc2ccc3c(C)cc(=O)oc3c2)(C(=O)O)O[C@H]1C(O)[C@H](O)CO MEEVTTCSFNSPLFRQEDDRGITYRIPALLYIPPTHTFLAFAEKRSTRRDEDALHLVLRRGLRIGQLVQWGPLKPLMEATLPGHRTMNPCPVWEQKSGCVFLFFICVRGHVTERQQIVSGRNAARLCFIYSQDAGCSWSEVRDLTEEVIGSELKHWATFAVGPGHGIQLQSGRLVIPAYTYYIPSWFFCFQLPCKTRPHSLMIYSDDLGVTWHHGRLIRPMVTVECEVAEVTGRAGHPVLYCSARTPNRCRAEALSTDHGEGFQRLALSRQLCEPPHGCQGSVVSFRPLEIPHRCQDSSSKDAPTIQQSSPGSSLRLEEEAGTPSESWLLYSHPTSRKQRVDLGIYLNQTPLEAACWSRPWILHCGPCGYSDLAALEEEGLFGCLFECGTKQECEQIAFRLFTHREILSHLQGDCTSPGRNPSQFKSN train_WT_idx003183 train +h2o2 CC(O)=N[C@@H]1[C@@H](O)C[C@](Oc2ccc3c(C)cc(=O)oc3c2)(C(=O)O)O[C@H]1C(O)[C@H](O)CO MASLPVLQKESVFQSGAHAYRIPALLYLPGQQSLLAFAEQRASKKDEHAELIVLRRGDYDAPTHQVQWQAQEVVAQARLDGHRSMNPCPLYDAQTGTLFLFFIAIPGQVTEQQQLQTRANVTRLCQVTSTDHGRTWSSPRDLTDAAIGPAYREWSTFAVGPGHCLQLHDRARSLVVPAYAYRKLHPIQRPIPSAFCFLSHDHGRTWARGHFVAQDTLECQVAEVETGEQRVVTLNARSHLRARVQAQSTNDGLDFQESQLVKKLVEPPPQGCQGSVISFPSPRSGPGSPAQWLLYTHPTHSWQRADLGAYLNPRPPAPEAWSEPVLLAKGSCAYSDLQSMGTGPDGSPLFGCLYEANDYEEIVFLMFTLKQAFPAEYLPQ train_WT_idx003184 train +nitrite O=C1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccccc2N1O MALLVGGTLNPTTHLSLRSRAGRNSENVWLRSAASSQTSKGRFCNLTVRAGTPSKPSEPIGPVFTKLKPWQIPKRDWFSKDFLFGASTSAYQIEGAWNEDGKGPSTWDHFCHTYPERISDGTNGDVAANSYHMYEEDVKALKDMGMKVYRFSISWSRILPNGTGKPNQKGIDYYNNLINSLIRHGIVPYVTIWHWDTPQALEDKYGGFLDKQIVNDYKYFAELCFQSFGDRVKNWFTFNEPHTYCCFSYGEGIHAPGRCSPGLDCAVPEGDSLREPYTAGHHILLAHAEAVELFKAHYNKHGDSKIGMAFDVMGYEPYQDSFLDDQARERSIDYNMGWFLEPVVRGDYPFSMRSLIGDRLPMFTKEEQEKLGSLCDIMGLNYYTSRFSKHVDISSDYTPTLNTDDAYASSETTGSDGNEIGPITGTYWIYMYPKGLTDLLLIMKEKYGNPPIFITENGIADVEGDPEMPDPLDDWKRLDYLQRHISAVKDAIDQGADVRGHFTWGLIDNFEWGSGYSSRFGLVYIDKEDGNKRKLKKSAKWFAKFNSVPKTLLKTTNNNATVTASVSV train_WT_idx003188 train +nitrite O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO MKNQFQYCCIVILSVVMLFVSLLIPQASSAAVNGKGMNPDYKAYLMAPLKKIPEVTNWETFENDLRWAKQNGFYAITVDFWWGDMEKNGDQQFDFSYAQRFAQSVKNAGMKMIPIISTHQCGGNVGDDCNVPIPSWVWNQKSDDSLYFKSETGTVNKETLNPLASDVIRKEYGELYTAFAAAMKPYKDVIAKIYLSGGPAGELRYPSYTTSDGTGYPSRGKFQAYTEFAKSKFRLWVLNKYGSLNEVNKAWGTKLISELAILPPSDGEQFLMNGYLSMYGKDYLEWYQGILENHTKLIGELAHNAFDTTFQVPIGAKIAGVHWQYNNPTIPHGAEKPAGYNDYSHLLDAFKSAKLDVTFTCLEMTDKGSYPEYSMPKTLVQNIATLANEKGIVLNGENALSIGNEEEYKRVAEMAFNYNFAGFTLLRYQDVMYNNSLMGKFKDLLGVTPVMQTIVVKNVPTTIGDTVYITGNRAELGSWDTKQYPIQLYYDSHSNDWRGNVVLPAERNIEFKAFIKSKDGTVKSWQTIQQSWNPVPLKTTSHTSSW train_WT_idx003189 train +nitrite O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO MKNQFQYCCIVILSVVMLFVSLLIPQASSAAVNGKGMNPDYKAYLMAPLKKIPEVTNWETFENDLRWAKQNGFYAITVDFWWGDMEKNGDQQFDFSYAQRFAQSVKNAGMKMIPIISTHQCGGNVGDDCNVPIPSWVWNQKSDDSLYFKSETGTVNKETLNPLASDVIRKEYGELYTAFAAAMKPYKDVIAKIYLSGGPAGELRYPSYTTSDGTGYPSRGKFQAYTEFAKSKFRLWVLNKYGSLNEVNKAWGTKLISELAILPPSDGEQFLMNGYLSMYGKDYLEWYQGILENHTKLIGELAHNAFDTTFQVPIGAKIAGVHWQYNNPTIPHGAEKPAGYNDYSHLLDAFKSAKLDVTFTCLEMTDKGSYPEYSMPKTLVQNIATLANEKGIVLNGENALSIGNEEEYKRVAEMAFNYNFAGFTLLRYQDVMYNNSLMGKFKDLLGVTPVMQTIVVKNVPTTIGDTVYITGNRAELGSWDTKQYPIQLYYDSHSNDWRGNVVLPAERNIEFKAFIKSKDGTVKSWQTIQQSWNPVPLKTTSHTSSW train_WT_idx003190 train +h2o2 O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO MKFFFSSSFLLVFTICIIGCVNLVYTAPTKIGNGYSLIAIEESPDGGLIGYLKVKKKNNIYGPDIPNLQLYVKHETDNRLRIHITDADKQRWEVPYNLLPRESPPSLKQTIGKSRKGQFSLLSNQEYSGNELMFSYTSDPFSFSVKRKSNGQTLFNSSSEDSDPYSNLVFKDQYLEISTKLPKDASLYGLGENTQPHGIKIYPNDPYTLYTTDQSSINLNMDLYGSHPMYMDLRNVNGEAYAHAVLLMNSNGMDVFYRGDSLTYKVIGGVLDFYFFSGPTPLAVVDQYTDFIGRPAPMPYWSFGFHQCRWGYHNLSVIEDVIANYKKAKIPLDVIWNDDDHMDGKKDFTLHPINYPGPKLRAFLEKIHAEGMHYIVINDPGIGVNKSYGTYQRGLANDVFIKYEGKPFLAQVWPGAVHFPDFLNPKTVEWWGDEIRRFHELAPIDGLWIDMNEVSNFCNGLCTIPEGRICPNGTGPGWICCLDCKNVTKTKWDDPPYKINASGIQAPIGYKTIATSATHYNGVREYDAHSLYGFSETIATHKGLQAIEGKRPFILTRATFVGSGHYAAHWTGDNKGTWEDLKYSISTVLNFGIFGVPMVGSDICGFYPAAPPLEELCNRWIQVGAFYPFSRDHANYYSPRQELYQWKSVTKSSRNALGMRYKLLPYLYTLSYEAHKTGAPIVRPLFFTFPNIPELYELSTQFLVGSNVMVSPVLEKAKTKVSALFPPGTWYSLFDMTQVIVTKEPHYRSLDAPLHVVNVHLYQNTILPMQRGGMLTKEARMTPFTIIVAFPLGASEGVAKGNLFLDDDELPEMKLGNGKSTYMDFHATTSNGTVKIWSEVQESKYALDKGWYIEKVTVLGLNGIGGAFDILVDGSKVEDTSKLEFETEEHKFIDKLEEGGHKKSMMLDIKGLELPIGKNFAMSWKMGI train_WT_idx003192 train +h2o2 O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO MKFFFSSSFLLVFTICIIGCVNLVYTAPTKIGNGYSLIAIEESPDGGLIGYLKVKKKNNIYGPDIPNLQLYVKHETDNRLRIHITDADKQRWEVPYNLLPRESPPSLKQTIGKSRKGQFSLLSNQEYSGNELMFSYTSDPFSFSVKRKSNGQTLFNSSSEDSDPYSNLVFKDQYLEISTKLPKDASLYGLGENTQPHGIKIYPNDPYTLYTTDQSSINLNMDLYGSHPMYMDLRNVNGEAYAHAVLLMNSNGMDVFYRGDSLTYKVIGGVLDFYFFSGPTPLAVVDQYTDFIGRPAPMPYWSFGFHQCRWGYHNLSVIEDVIANYKKAKIPLDVIWNDDDHMDGKKDFTLHPINYPGPKLRAFLEKIHAEGMHYIVINDPGIGVNKSYGTYQRGLANDVFIKYEGKPFLAQVWPGAVHFPDFLNPKTVEWWGDEIRRFHELAPIDGLWIDMNEVSNFCNGLCTIPEGRICPNGTGPGWICCLDCKNVTKTKWDDPPYKINASGIQAPIGYKTIATSATHYNGVREYDAHSLYGFSETIATHKGLQAIEGKRPFILTRATFVGSGHYAAHWTGDNKGTWEDLKYSISTVLNFGIFGVPMVGSDICGFYPAAPPLEELCNRWIQVGAFYPFSRDHANYYSPRQELYQWKSVTKSSRNALGMRYKLLPYLYTLSYEAHKTGAPIVRPLFFTFPNIPELYELSTQFLVGSNVMVSPVLEKAKTKVSALFPPGTWYSLFDMTQVIVTKEPHYRSLDAPLHVVNVHLYQNTILPMQRGGMLTKEARMTPFTIIVAFPLGASEGVAKGNLFLDDDELPEMKLGNGKSTYMDFHATTSNGTVKIWSEVQESKYALDKGWYIEKVTVLGLNGIGGAFDILVDGSKVEDTSKLEFETEEHKFIDKLEEGGHKKSMMLDIKGLELPIGKNFAMSWKMGI train_WT_idx003193 train +h2o2 O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO MKFFFSSSFLLVFTICIIGCVNLVYTAPTKIGNGYSLIAIEESPDGGLIGYLKVKKKNNIYGPDIPNLQLYVKHETDNRLRIHITDADKQRWEVPYNLLPRESPPSLKQTIGKSRKGQFSLLSNQEYSGNELMFSYTSDPFSFSVKRKSNGQTLFNSSSEDSDPYSNLVFKDQYLEISTKLPKDASLYGLGENTQPHGIKIYPNDPYTLYTTDQSSINLNMDLYGSHPMYMDLRNVNGEAYAHAVLLMNSNGMDVFYRGDSLTYKVIGGVLDFYFFSGPTPLAVVDQYTDFIGRPAPMPYWSFGFHQCRWGYHNLSVIEDVIANYKKAKIPLDVIWNDDDHMDGKKDFTLHPINYPGPKLRAFLEKIHAEGMHYIVINDPGIGVNKSYGTYQRGLANDVFIKYEGKPFLAQVWPGAVHFPDFLNPKTVEWWGDEIRRFHELAPIDGLWIDMNEVSNFCNGLCTIPEGRICPNGTGPGWICCLDCKNVTKTKWDDPPYKINASGIQAPIGYKTIATSATHYNGVREYDAHSLYGFSETIATHKGLQAIEGKRPFILTRATFVGSGHYAAHWTGDNKGTWEDLKYSISTVLNFGIFGVPMVGSDICGFYPAAPPLEELCNRWIQVGAFYPFSRDHANYYSPRQELYQWKSVTKSSRNALGMRYKLLPYLYTLSYEAHKTGAPIVRPLFFTFPNIPELYELSTQFLVGSNVMVSPVLEKAKTKVSALFPPGTWYSLFDMTQVIVTKEPHYRSLDAPLHVVNVHLYQNTILPMQRGGMLTKEARMTPFTIIVAFPLGASEGVAKGNLFLDDDELPEMKLGNGKSTYMDFHATTSNGTVKIWSEVQESKYALDKGWYIEKVTVLGLNGIGGAFDILVDGSKVEDTSKLEFETEEHKFIDKLEEGGHKKSMMLDIKGLELPIGKNFAMSWKMGI train_WT_idx003194 train +h2o2 O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO MRFQQLLPWAAALTGCVVAQSQAGVDPLDRPGNDLYVKDLSNCTGYKVTKHWKTRSGFYADLALAGPACNVYGIDLPKLKLEVEYQTDERLHVKILDTNNTVYQVPDSVFPRPGFGQWCSPKNSKLKFDFKPDPFSFTVSRTDTGEVLFDTTGTKLVFENQYLYLKTHLPQNPHLYGLGEHSDSFMLNTTNYTRTIYTRDAYGTPQGQNLYGAHPIYFDHRQDGTHGVFLLNSNGMDIYIDNEGGQFLEYNIIGGVFDFYFIAGPSPQDVARQYAEIVQPPLMVPYWGLGFHQCRYGYQDVYEVAAVTANYSVHDIPLETIWTDIDYMDRRRIFTLDPERFPPELVKDLVDTLHARDQHYIVMVDPAVYYSEPNPALDAGLKYDAFMKELNGTHYQGVVWAGPSYFPDWFHPNAQEYWTEQFLNFFDGVNGPDIDALWIDMNEPANFYNRPYPGNNTTPEEFAEANDNPPEPPAVRDGPDAPIPGFPDSLQPNFASGQTNEKRAVVTVERRARSQSHRQLGAGRWRSAVRHWPRDPKAGWQHGRKSGSGCGPHECRGLPNRELIRPPYMIQNGAGPTLADNTADTDIVQSGGYVQYDTHSLYGAMMSTHSHNAMRARRPDDRALVITRSTFAGSGKDVSHWLGDNISDWLSYRLSISQILQFASLYQIPVVGPDVCGFGGNVTETLCARWATLGSFYTFFRNHAEIFANPQEFYRWPIVAEAARNGIAIRYQLLDYIYTAIYKQTQTGTPSLNPLFFNYPFDQNTYGIDLQFFYGPGILVSPVTEENSTSVSYYLPDDIFYEWGTGKPVRGHGEYVSAEVDVTHITVHYKGGLVYPQRIESANTTTALRQKGFNIVIAPGLDGSAHGELYLDDGLSQVQDKVSEIDFSYVDGVFEMKGSFEYDPGVGIERITILGVGAKPEVAAEDAEVEYDEENQKLVLHVDVPLTRKSSIKIA train_WT_idx003195 train +h2o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train_WT_idx003196 train +h2o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train_WT_idx003197 train +h2o2 O=C[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@H](O)CO MRFQQLLPWAAALTGCVVAQSQAGVDPLDRPGNDLYVKDLSNCTGYKVTKHWKTRSGFYADLALAGPACNVYGIDLPKLKLEVEYQTDERLHVKILDTNNTVYQVPDSVFPRPGFGQWCSPKNSKLKFDFKPDPFSFTVSRTDTGEVLFDTTGTKLVFENQYLYLKTHLPQNPHLYGLGEHSDSFMLNTTNYTRTIYTRDAYGTPQGQNLYGAHPIYFDHRQDGTHGVFLLNSNGMDIYIDNEGGQFLEYNIIGGVFDFYFIAGPSPQDVARQYAEIVQPPLMVPYWGLGFHQCRYGYQDVYEVAAVTANYSVHDIPLETIWTDIDYMDRRRIFTLDPERFPPELVKDLVDTLHARDQHYIVMVDPAVYYSEPNPALDAGLKYDAFMKELNGTHYQGVVWAGPSYFPDWFHPNAQEYWTEQFLNFFDGVNGPDIDALWIDMNEPANFYNRPYPGNNTTPEEFAEANDNPPEPPAVRDGPDAPIPGFPDSLQPNFASGQTNEKRAVVTVERRARSQSHRQLGAGRWRSAVRHWPRDPKAGWQHGRKSGSGCGPHECRGLPNRELIRPPYMIQNGAGPTLADNTADTDIVQSGGYVQYDTHSLYGAMMSTHSHNAMRARRPDDRALVITRSTFAGSGKDVSHWLGDNISDWLSYRLSISQILQFASLYQIPVVGPDVCGFGGNVTETLCARWATLGSFYTFFRNHAEIFANPQEFYRWPIVAEAARNGIAIRYQLLDYIYTAIYKQTQTGTPSLNPLFFNYPFDQNTYGIDLQFFYGPGILVSPVTEENSTSVSYYLPDDIFYEWGTGKPVRGHGEYVSAEVDVTHITVHYKGGLVYPQRIESANTTTALRQKGFNIVIAPGLDGSAHGELYLDDGLSQVQDKVSEIDFSYVDGVFEMKGSFEYDPGVGIERITILGVGAKPEVAAEDAEVEYDEENQKLVLHVDVPLTRKSSIKIA train_WT_idx003199 train +h2o2 O=[N+]([O-])c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 MRFQQLLPWAAALTGCVVAQSQAGVDPLDRPGNDLYVKDLSNCTGYKVTKHWKTRSGFYADLALAGPACNVYGIDLPKLKLEVEYQTDERLHVKILDTNNTVYQVPDSVFPRPGFGQWCSPKNSKLKFDFKPDPFSFTVSRTDTGEVLFDTTGTKLVFENQYLYLKTHLPQNPHLYGLGEHSDSFMLNTTNYTRTIYTRDAYGTPQGQNLYGAHPIYFDHRQDGTHGVFLLNSNGMDIYIDNEGGQFLEYNIIGGVFDFYFIAGPSPQDVARQYAEIVQPPLMVPYWGLGFHQCRYGYQDVYEVAAVTANYSVHDIPLETIWTDIDYMDRRRIFTLDPERFPPELVKDLVDTLHARDQHYIVMVDPAVYYSEPNPALDAGLKYDAFMKELNGTHYQGVVWAGPSYFPDWFHPNAQEYWTEQFLNFFDGVNGPDIDALWIDMNEPANFYNRPYPGNNTTPEEFAEANDNPPEPPAVRDGPDAPIPGFPDSLQPNFASGQTNEKRAVVTVERRARSQSHRQLGAGRWRSAVRHWPRDPKAGWQHGRKSGSGCGPHECRGLPNRELIRPPYMIQNGAGPTLADNTADTDIVQSGGYVQYDTHSLYGAMMSTHSHNAMRARRPDDRALVITRSTFAGSGKDVSHWLGDNISDWLSYRLSISQILQFASLYQIPVVGPDVCGFGGNVTETLCARWATLGSFYTFFRNHAEIFANPQEFYRWPIVAEAARNGIAIRYQLLDYIYTAIYKQTQTGTPSLNPLFFNYPFDQNTYGIDLQFFYGPGILVSPVTEENSTSVSYYLPDDIFYEWGTGKPVRGHGEYVSAEVDVTHITVHYKGGLVYPQRIESANTTTALRQKGFNIVIAPGLDGSAHGELYLDDGLSQVQDKVSEIDFSYVDGVFEMKGSFEYDPGVGIERITILGVGAKPEVAAEDAEVEYDEENQKLVLHVDVPLTRKSSIKIA train_WT_idx003200 train +h2o2 OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O MWWKEAVIYQVYPRSFQDTNGDGVGDLEGVRRRLPYLKSLGVDALWLSPFYKSPMKDFGYDVADYCDVDPVFGTLQDFDRLLEEAHALGLKVLVDLVPNHTSSEHPWFLESRASRNSPKRDWYIWKDPAPDGGPPNNWQSFFGGPAWTLDEATGQYYLHQFLPEQPDLNWRNPEVREAIYEVMRFWLRRGVDGFRVDVLWLLAEDLLFRDEPGNPDWRPGMWDRGRHLHIFTEDQPETYAYVREMRQVLDEFSEPGRERVMVGEIYLPYPQLVRYYQAGCHLPFNFHLIFRGLPDWRPENLARIVEEYESLLTRWDWPNWVLGNHDQPRLASRLGEAQARVAAMLLFTLRGTPTWYYGDEIGMKNGEIPPEKVQDPAALRQKDRLGEHNLPPGRDPERTPMQWDDTPFAGFSTVEPWLPVNPDYKTRNVAAQEQDPRSMLHLVRRLIALRKDPDLLYGAYRTYRAREGVYAYLRGEGWLVALNLTEKEKALELPRGGRVVLSTHLDREERVGERLFLRPDEGVAVRLD train_WT_idx003201 train +h2o2 OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O MWWKEAVIYQVYPRSFQDTNGDGVGDLEGVRRRLPYLKSLGVDALWLSPFYKSPMKDFGYDVADYCDVDPVFGTLQDFDRLLEEAHALGLKVLVDLVPNHTSSEHPWFLESRASRNSPKRDWYIWKDPAPDGGPPNNWQSFFGGPAWTLDEATGQYYLHQFLPEQPDLNWRNPEVREAIYEVMRFWLRRGVDGFRVDVLWLLAEDLLFRDEPGNPDWRPGMWDRGRHLHIFTEDQPETYAYVREMRQVLDEFSEPGRERVMVGEIYLPYPQLVRYYQAGCHLPFNFHLIFRGLPDWRPENLARIVEEYESLLTRWDWPNWVLGNHDQPRLASRLGEAQARVAAMLLFTLRGTPTWYYGDEIGMKNGEIPPEKVQDPAALRQKDRLGEHNLPPGRDPERTPMQWDDTPFAGFSTVEPWLPVNPDYKTRNVAAQEQDPRSMLHLVRRLIALRKDPDLLYGAYRTYRAREGVYAYLRGEGWLVALNLTEKEKALELPRGGRVVLSTHLDREERVGERLFLRPDEGVAVRLD train_WT_idx003202 train +h2o2 [Ca+2] MWWKEAVIYQVYPRSFQDTNGDGVGDLEGVRRRLPYLKSLGVDALWLSPFYKSPMKDFGYDVADYCDVDPVFGTLQDFDRLLEEAHALGLKVLVDLVPNHTSSEHPWFLESRASRNSPKRDWYIWKDPAPDGGPPNNWQSFFGGPAWTLDEATGQYYLHQFLPEQPDLNWRNPEVREAIYEVMRFWLRRGVDGFRVDVLWLLAEDLLFRDEPGNPDWRPGMWDRGRHLHIFTEDQPETYAYVREMRQVLDEFSEPGRERVMVGEIYLPYPQLVRYYQAGCHLPFNFHLIFRGLPDWRPENLARIVEEYESLLTRWDWPNWVLGNHDQPRLASRLGEAQARVAAMLLFTLRGTPTWYYGDEIGMKNGEIPPEKVQDPAALRQKDRLGEHNLPPGRDPERTPMQWDDTPFAGFSTVEPWLPVNPDYKTRNVAAQEQDPRSMLHLVRRLIALRKDPDLLYGAYRTYRAREGVYAYLRGEGWLVALNLTEKEKALELPRGGRVVLSTHLDREERVGERLFLRPDEGVAVRLD train_WT_idx003203 train +h2o2 O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO MKAVIVFCLMALSIVDAAWKPLPENLKEDLIVYQVYPRSFKDSNGDGIGDIEGIKEKLDHFLEMGVDMFWLSPIYPSPMVDFGYDISNYTDVHPIFGTISDLDNLVSAAHEKGLKIILDFVPNHTSDQHEWFQLSLKNIEPYNNYYIWHPGKIVNGKRVPPTNWVGVFGGSAWSWREERQAYYLHQFAPEQPDLNYYNPVVLDDMQNVLRFWLRRGFDGFRVDALPYICEDMRFLDEPLSGETNDPNKTEYTLKIYTHDIPETYNVVRKFRDVLDEFPQPKHMLIEAYTNLSMTMKYYDYGADFPFNFAFIKNVSRDSNSSDFKKLVDNWMTYMPPSGIPNWVPGNHDQLRLVSRFGEEKARMITTMSLLLPGVAVNYYGDEIGMSDTYISWEDTQDPQGCGAGKENYQTMSRDPARTPFQWDDSVSAGFSSSSNTWLRVNENYKTVNLAAEKKDKNSFFNMFKKFASLKKSPYFKEANLNTRMLNDNVFAFSRETEDNGSLYAILNFSNEEQIVDLKAFNNVPKKLNMFYNNFNSDIKSISNNEQVKVSALGFFILISQDAKFGNF train_WT_idx003205 train +h2o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train_WT_idx003206 train +h2o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train_WT_idx003207 train +h2o2 O=[N+]([O-])c1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1 MPSVKIGIIGAGSAVFSLRLVSDLCKTPGLSGSTVTLMDIDEERLDAILTIAKKYVEEVGADLKFEKTMNLDDVIIDADFVINTAMVGGHTYLEKVRQIGEKYGYYRGIDAQEFNMVSDYYTFSNYNQLKYFVDIARKIEKLSPKAWYLQAANPIFEGTTLVTRTVPIKAVGFCHGHYGVMEIVEKLGLEEEKVDWQVAGVNHGIWLNRFRYNGGNAYPLLDKWIEEKSKDWKPENPFNDQLSPAAIDMYRFYGVMPIGDTVRNSSWRYHRDLETKKKWYGEPWGGADSEIGWKWYQDTLGKVTEITKKVAKFIKENPSVRLSDLGSVLGKDLSEKQFVLEVEKILDPERKSGEQHIPFIDALLNDNKARFVVNIPNKGIIHGIDDDVVVEVPALVDKNGIHPEKIEPPLPDRVVKYYLRPRIMRMEMALEAFLTGDIRIIKELLYRDPRTKSDEQVEKVIEEILALPENEEMRKHYLKR train_WT_idx003210 train +h2o2 O[C@@H](CS)[C@@H](O)CS MATKIVLVGAGSAQFGYGTLGDIFQSRALYGSEIILHDINPVALAVTEKTAKDFLAKEDLPFIVSATTDRRTALRGAEFVIISIEVGDRFALWDLDWQIPQQYGIQQVYGENGGPGGLFHSLRIIPPILDICADVADICPDAWIFNYSNPMSRICTTVHRRFPELNFVGMCHEIASLERYLPEMLNTSFDNLSLRAGGLNHFSVLLDARYKDSGKDAYADVRAKAPDYFASLPGYSDILAYTRQHGKLVDTEGSTERHALGGKDSSYPWADRTLFKEILEKFHCMPITVDSHFGEYISWAGEVSDHRGILDFYTFYRNYLGGVQPKIELKLKERVVSIMEGILTDSGYEEAAVNIPNRGFIKQLPEFIAVEVPAIIDRKGVHGIQVDIPPGIGGLLSNQIAIHDLTAEAIIAGSRDLVIQALLVDSVNNQCRAIPELVDVMISRQQPWLNYLK train_WT_idx003211 train +h2o2 O=C(CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@H](O)CO MATKIVLVGAGSAQFGYGTLGDIFQSRALYGSEIILHDINPVALAVTEKTAKDFLAKEDLPFIVSATTDRRTALRGAEFVIISIEVGDRFALWDLDWQIPQQYGIQQVYGENGGPGGLFHSLRIIPPILDICADVADICPDAWIFNYSNPMSRICTTVHRRFPELNFVGMCHEIASLERYLPEMLNTSFDNLSLRAGGLNHFSVLLDARYKDSGKDAYADVRAKAPDYFASLPGYSDILAYTRQHGKLVDTEGSTERHALGGKDSSYPWADRTLFKEILEKFHCMPITVDSHFGEYISWAGEVSDHRGILDFYTFYRNYLGGVQPKIELKLKERVVSIMEGILTDSGYEEAAVNIPNRGFIKQLPEFIAVEVPAIIDRKGVHGIQVDIPPGIGGLLSNQIAIHDLTAEAIIAGSRDLVIQALLVDSVNNQCRAIPELVDVMISRQQPWLNYLK train_WT_idx003213 train +h2o2 N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MATKIVLVGAGSAQFGYGTLGDIFQSRALYGSEIILHDINPVALAVTEKTAKDFLAKEDLPFIVSATTDRRTALRGAEFVIISIEVGDRFALWDLDWQIPQQYGIQQVYGENGGPGGLFHSLRIIPPILDICADVADICPDAWIFNYSNPMSRICTTVHRRFPELNFVGMCHEIASLERYLPEMLNTSFDNLSLRAGGLNHFSVLLDARYKDSGKDAYADVRAKAPDYFASLPGYSDILAYTRQHGKLVDTEGSTERHALGGKDSSYPWADRTLFKEILEKFHCMPITVDSHFGEYISWAGEVSDHRGILDFYTFYRNYLGGVQPKIELKLKERVVSIMEGILTDSGYEEAAVNIPNRGFIKQLPEFIAVEVPAIIDRKGVHGIQVDIPPGIGGLLSNQIAIHDLTAEAIIAGSRDLVIQALLVDSVNNQCRAIPELVDVMISRQQPWLNYLK train_WT_idx003214 train +h2o2 O=C(CO)[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O MATKIVLVGAGSAQFGYGTLGDIFQSRALYGSEIILHDINPVALAVTEKTAKDFLAKEDLPFIVSATTDRRTALRGAEFVIISIEVGDRFALWDLDWQIPQQYGIQQVYGENGGPGGLFHSLRIIPPILDICADVADICPDAWIFNYSNPMSRICTTVHRRFPELNFVGMCHEIASLERYLPEMLNTSFDNLSLRAGGLNHFSVLLDARYKDSGKDAYADVRAKAPDYFASLPGYSDILAYTRQHGKLVDTEGSTERHALGGKDSSYPWADRTLFKEILEKFHCMPITVDSHFGEYISWAGEVSDHRGILDFYTFYRNYLGGVQPKIELKLKERVVSIMEGILTDSGYEEAAVNIPNRGFIKQLPEFIAVEVPAIIDRKGVHGIQVDIPPGIGGLLSNQIAIHDLTAEAIIAGSRDLVIQALLVDSVNNQCRAIPELVDVMISRQQPWLNYLK train_WT_idx003215 train +h2o2 O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 MGRIKSSSGRCSTARLEAVAVLVVVFGVASSSLRGCIAQQSGGGLTRGSFPEGFVFGTASAAYQYEGAVKEDGRGQTIWDTFAHTFGKITDFSNADVAVDQYHRFEEDIQLMADMGMDAYRFSIAWSRIYPNGVGQVNQAGIDHYNKLIDALLAKGIQPYVTLYHWDLPQALEDKYKGWLDRQIVDDFAAYAETCFREFGDRVKHWITLNEPHTVAIQGYDAGLQAPGRCSVLLHLYCKAGNSGTEPYVVAHHFILAHAAAASIYRTKYKATQNGQLGIAFDVMWFEPMSNTTIDIEAAKRAQEFQLGWFADPFFFGDYPATMRARVGERLPRFTADEAAVVKGALDFVGINHYTTYYTRHNNTNIIGTLLNNTLADTGTVSLPFKNGKPIGDRANSIWLYIVPRGMRSLMNYVKERYNSPPVYITENGMDDSNNPFISIKDALKDSKRIKYHNDYLTNLAASIKEDGCDVRGYFAWSLLDNWEWAAGYSSRFGLYFVDYKDNLKRYPKNSVQWFKALLKT train_WT_idx003216 train +h2o2 CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O MGRIKSSSGRCSTARLEAVAVLVVVFGVASSSLRGCIAQQSGGGLTRGSFPEGFVFGTASAAYQYEGAVKEDGRGQTIWDTFAHTFGKITDFSNADVAVDQYHRFEEDIQLMADMGMDAYRFSIAWSRIYPNGVGQVNQAGIDHYNKLIDALLAKGIQPYVTLYHWDLPQALEDKYKGWLDRQIVDDFAAYAETCFREFGDRVKHWITLNEPHTVAIQGYDAGLQAPGRCSVLLHLYCKAGNSGTEPYVVAHHFILAHAAAASIYRTKYKATQNGQLGIAFDVMWFEPMSNTTIDIEAAKRAQEFQLGWFADPFFFGDYPATMRARVGERLPRFTADEAAVVKGALDFVGINHYTTYYTRHNNTNIIGTLLNNTLADTGTVSLPFKNGKPIGDRANSIWLYIVPRGMRSLMNYVKERYNSPPVYITENGMDDSNNPFISIKDALKDSKRIKYHNDYLTNLAASIKEDGCDVRGYFAWSLLDNWEWAAGYSSRFGLYFVDYKDNLKRYPKNSVQWFKALLKT train_WT_idx003218 train +h2o2 OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O MSAAKLPKSFVWGYATAAYQIEGSPDKDGREPSIWDTFCKAPGKIADGSSGDVATDSYNRWREDVQLLKSYGVKAYRFSLSWSRIIPKGGRSDPVNGAGIKHYRTLIEELVKEGITPFVTLYHWDLPQALDDRYGGWLNKEEAIQDFTNYAKLCFESFGDLVQNWITFNEPWVISVMGYGNGIFAPGHVSNTEPWIVSHHIILAHAHAVKLYRDEFKEKQGGQIGITLDSHWLIPYDDTDASKEATLRAMEFKLGRFANPIYKGEYPPRIKKILGDRLPEFTPEEIELVKGSSDFFGLNTYTTHLVQDGGSDELAGFVKTGHTRADGTQLGTQSDMGWLQTYGPGFRWLLNYLWKAYDKPVYVTENGFPVKGENDLPVEQAVDDTDRQAYYRDYTEALLQAVTEDGADVRGYFGWSLLDNFEWAEGYKVRFGVTHVDYETQKRTPKKSAEFLSRWFKEHIEE train_WT_idx003219 train +h2o2 Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12 MAFPAGFGWAAATAAYQVEGGWDADGKGPCVWDTFTHQGGERVFKNQTGDVACGSYTLWEEDLKCIKQLGLTHYRFSLSWSRLLPDGTTGFINQKGIDYYNKIIDDLLKNGVTPIVTLYHFDLPQTLEDQGGWLSEAIIESFDKYAQFCFSTFGDRVKQWITINEANVLSVMSYDLGMFPPGIPHFGTGGYQAAHNLIKAHARSWHSYDSLFRKKQKGMVSLSLFAVWLEPADPNSVSDQEAAKRAITFHLDLFAKPIFIDGDYPEVVKSQIASMSQKQGYPSSRLPEFTEEEKKMIKGTADFFAVQYYTTRLIKYQENKKGELGILQDAEIEFFPDPSWKNVDWIYVVPWGVCKLLKYIKDTYNNPVIYITENGFPQSDPAPLDDTQRWEYFRQTFQELFKAIQLDKVNLQVYCAWSLLDNFEWNQGYSSRFGLFHVDFEDPARPRVPYTSAKEYAKIIRNNGLEAHL train_WT_idx003220 train +h2o2 O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 MAARRANCALVLVLALALLAARDAGAAAVPKPNWLGGLSRAAFPKRFVFGTATSAYQVEGMAASGGRGPSIWDAFAHTPGNVAGNQNGDVATDQYHRYKEDVNLMKSLNFDAYRFSISWSRIFPDGEGRVNQEGVAYYNNLINYLLQKGITPYVNLYHYDLPLALEKKYGGWLNAKMADLFTEYADFCFKTFGNRVKHWFTFNEPRIVALLGYDQGTNPPKRCTKCAAGGNSATEPYIVAHNFLLSHAAAVARYRTKYQAAQQGKVGIVLDFNWYEALSNSTEDQAAAQRARDFHIGWYLDPLINGHYPQIMQDLVKDRLPKFTPEQARLVKGSADYIGINQYTASYMKGQQLMQQTPTSYSADWQVTYVFAKNGKPIGPQANSNWLYIVPWGMYGCVNYIKQKYGNPTVVITENGMDQPANLSRDQYLRDTTRVHFYRSYLTQLKKAIDEGANVAGYFAWSLLDNFEWLSGYTSKFGIVYVDFNTLERHPKASAYWFRDMLKH train_WT_idx003221 train +d-tyrosinol O=[N+]([O-])c1ccc(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)cc1 MAFPAGFGWAAATAAYQVEGGWDADGKGPCVWDTFTHQGGERVFKNQTGDVACGSYTLWEEDLKCIKQLGLTHYRFSLSWSRLLPDGTTGFINQKGIDYYNKIIDDLLKNGVTPIVTLYHFDLPQTLEDQGGWLSEAIIESFDKYAQFCFSTFGDRVKQWITINEANVLSVMSYDLGMFPPGIPHFGTGGYQAAHNLIKAHARSWHSYDSLFRKKQKGMVSLSLFAVWLEPADPNSVSDQEAAKRAITFHLDLFAKPIFIDGDYPEVVKSQIASMSQKQGYPSSRLPEFTEEEKKMIKGTADFFAVQYYTTRLIKYQENKKGELGILQDAEIEFFPDPSWKNVDWIYVVPWGVCKLLKYIKDTYNNPVIYITENGFPQSDPAPLDDTQRWEYFRQTFQELFKAIQLDKVNLQVYCAWSLLDNFEWNQGYSSRFGLFHVDFEDPARPRVPYTSAKEYAKIIRNNGLEAHL train_WT_idx003223 train +d-tyrosinol O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1 MAFPAGFGWAAATAAYQVEGGWDADGKGPCVWDTFTHQGGERVFKNQTGDVACGSYTLWEEDLKCIKQLGLTHYRFSLSWSRLLPDGTTGFINQKGIDYYNKIIDDLLKNGVTPIVTLYHFDLPQTLEDQGGWLSEAIIESFDKYAQFCFSTFGDRVKQWITINEANVLSVMSYDLGMFPPGIPHFGTGGYQAAHNLIKAHARSWHSYDSLFRKKQKGMVSLSLFAVWLEPADPNSVSDQEAAKRAITFHLDLFAKPIFIDGDYPEVVKSQIASMSQKQGYPSSRLPEFTEEEKKMIKGTADFFAVQYYTTRLIKYQENKKGELGILQDAEIEFFPDPSWKNVDWIYVVPWGVCKLLKYIKDTYNNPVIYITENGFPQSDPAPLDDTQRWEYFRQTFQELFKAIQLDKVNLQVYCAWSLLDNFEWNQGYSSRFGLFHVDFEDPARPRVPYTSAKEYAKIIRNNGLEAHL train_WT_idx003224 train +h2o2 O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 MAFPAGFGWAAATAAYQVEGGWDADGKGPCVWDTFTHQGGERVFKNQTGDVACGSYTLWEEDLKCIKQLGLTHYRFSLSWSRLLPDGTTGFINQKGIDYYNKIIDDLLKNGVTPIVTLYHFDLPQTLEDQGGWLSEAIIESFDKYAQFCFSTFGDRVKQWITINEANVLSVMSYDLGMFPPGIPHFGTGGYQAAHNLIKAHARSWHSYDSLFRKKQKGMVSLSLFAVWLEPADPNSVSDQEAAKRAITFHLDLFAKPIFIDGDYPEVVKSQIASMSQKQGYPSSRLPEFTEEEKKMIKGTADFFAVQYYTTRLIKYQENKKGELGILQDAEIEFFPDPSWKNVDWIYVVPWGVCKLLKYIKDTYNNPVIYITENGFPQSDPAPLDDTQRWEYFRQTFQELFKAIQLDKVNLQVYCAWSLLDNFEWNQGYSSRFGLFHVDFEDPARPRVPYTSAKEYAKIIRNNGLEAHL train_WT_idx003225 train +h2o2 O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 MAFPAGFGWAAATAAYQVEGGWDADGKGPCVWDTFTHQGGERVFKNQTGDVACGSYTLWEEDLKCIKQLGLTHYRFSLSWSRLLPDGTTGFINQKGIDYYNKIIDDLLKNGVTPIVTLYHFDLPQTLEDQGGWLSEAIIESFDKYAQFCFSTFGDRVKQWITINEANVLSVMSYDLGMFPPGIPHFGTGGYQAAHNLIKAHARSWHSYDSLFRKKQKGMVSLSLFAVWLEPADPNSVSDQEAAKRAITFHLDLFAKPIFIDGDYPEVVKSQIASMSQKQGYPSSRLPEFTEEEKKMIKGTADFFAVQYYTTRLIKYQENKKGELGILQDAEIEFFPDPSWKNVDWIYVVPWGVCKLLKYIKDTYNNPVIYITENGFPQSDPAPLDDTQRWEYFRQTFQELFKAIQLDKVNLQVYCAWSLLDNFEWNQGYSSRFGLFHVDFEDPARPRVPYTSAKEYAKIIRNNGLEAHL train_WT_idx003226 train +h2o2 O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c21 MAFPAGFGWAAATAAYQVEGGWDADGKGPCVWDTFTHQGGERVFKNQTGDVACGSYTLWEEDLKCIKQLGLTHYRFSLSWSRLLPDGTTGFINQKGIDYYNKIIDDLLKNGVTPIVTLYHFDLPQTLEDQGGWLSEAIIESFDKYAQFCFSTFGDRVKQWITINEANVLSVMSYDLGMFPPGIPHFGTGGYQAAHNLIKAHARSWHSYDSLFRKKQKGMVSLSLFAVWLEPADPNSVSDQEAAKRAITFHLDLFAKPIFIDGDYPEVVKSQIASMSQKQGYPSSRLPEFTEEEKKMIKGTADFFAVQYYTTRLIKYQENKKGELGILQDAEIEFFPDPSWKNVDWIYVVPWGVCKLLKYIKDTYNNPVIYITENGFPQSDPAPLDDTQRWEYFRQTFQELFKAIQLDKVNLQVYCAWSLLDNFEWNQGYSSRFGLFHVDFEDPARPRVPYTSAKEYAKIIRNNGLEAHL train_WT_idx003227 train +reduced glutathione O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)oc2cc(O)cc(O)c12 MAFPAGFGWAAATAAYQVEGGWDADGKGPCVWDTFTHQGGERVFKNQTGDVACGSYTLWEEDLKCIKQLGLTHYRFSLSWSRLLPDGTTGFINQKGIDYYNKIIDDLLKNGVTPIVTLYHFDLPQTLEDQGGWLSEAIIESFDKYAQFCFSTFGDRVKQWITINEANVLSVMSYDLGMFPPGIPHFGTGGYQAAHNLIKAHARSWHSYDSLFRKKQKGMVSLSLFAVWLEPADPNSVSDQEAAKRAITFHLDLFAKPIFIDGDYPEVVKSQIASMSQKQGYPSSRLPEFTEEEKKMIKGTADFFAVQYYTTRLIKYQENKKGELGILQDAEIEFFPDPSWKNVDWIYVVPWGVCKLLKYIKDTYNNPVIYITENGFPQSDPAPLDDTQRWEYFRQTFQELFKAIQLDKVNLQVYCAWSLLDNFEWNQGYSSRFGLFHVDFEDPARPRVPYTSAKEYAKIIRNNGLEAHL train_WT_idx003230 train +cumene hydroperoxide O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 MAFPAGFGWAAATAAYQVEGGWDADGKGPCVWDTFTHQGGERVFKNQTGDVACGSYTLWEEDLKCIKQLGLTHYRFSLSWSRLLPDGTTGFINQKGIDYYNKIIDDLLKNGVTPIVTLYHFDLPQTLEDQGGWLSEAIIESFDKYAQFCFSTFGDRVKQWITINEANVLSVMSYDLGMFPPGIPHFGTGGYQAAHNLIKAHARSWHSYDSLFRKKQKGMVSLSLFAVWLEPADPNSVSDQEAAKRAITFHLDLFAKPIFIDGDYPEVVKSQIASMSQKQGYPSSRLPEFTEEEKKMIKGTADFFAVQYYTTRLIKYQENKKGELGILQDAEIEFFPDPSWKNVDWIYVVPWGVCKLLKYIKDTYNNPVIYITENGFPQSDPAPLDDTQRWEYFRQTFQELFKAIQLDKVNLQVYCAWSLLDNFEWNQGYSSRFGLFHVDFEDPARPRVPYTSAKEYAKIIRNNGLEAHL train_WT_idx003231 train +t-butylhydroperoxide O=C1CC(c2ccc(O)c(O)c2)Oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c21 MAFPAGFGWAAATAAYQVEGGWDADGKGPCVWDTFTHQGGERVFKNQTGDVACGSYTLWEEDLKCIKQLGLTHYRFSLSWSRLLPDGTTGFINQKGIDYYNKIIDDLLKNGVTPIVTLYHFDLPQTLEDQGGWLSEAIIESFDKYAQFCFSTFGDRVKQWITINEANVLSVMSYDLGMFPPGIPHFGTGGYQAAHNLIKAHARSWHSYDSLFRKKQKGMVSLSLFAVWLEPADPNSVSDQEAAKRAITFHLDLFAKPIFIDGDYPEVVKSQIASMSQKQGYPSSRLPEFTEEEKKMIKGTADFFAVQYYTTRLIKYQENKKGELGILQDAEIEFFPDPSWKNVDWIYVVPWGVCKLLKYIKDTYNNPVIYITENGFPQSDPAPLDDTQRWEYFRQTFQELFKAIQLDKVNLQVYCAWSLLDNFEWNQGYSSRFGLFHVDFEDPARPRVPYTSAKEYAKIIRNNGLEAHL train_WT_idx003232 train +cumene hydroperoxide O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 MGCAPAAHYLPGGGWRRLLVVVVALVVLDRAGARVRAADDDTGGLSRAAFPKGFVFGTATSAFQVEGMAASGGRGPSIWDPFVHTPGNIAGNGNADVTTDEYHRYKEDVDLLKSLNFDAYRFSISWSRIFPDGEGKVNTEGVAYYNNLIDYVIKQGLIPYVNLNHYDLPLALQKKYEGWLSPKIVGVFSDYAEFCFKTYGDRVKNWFTFNEPRIVAALGHDTGTDPPNRCTKCAAGGNSATEPYIVAHNIILSHATAVDRYRNKFQASQKGKIGIVLDFNWYEPLTNSTEDQAAAQRARDFHVGWFLDPLINGQYPKNMRDIVKERLPTFTPEQAKLVKGSADYFGINQYTANYMADQPAPQQAATSYSSDWHVSFIFQRNGVPIGQQANSNWLYIVPTGMYGAVNYIKEKYNNPTIIISENGMDQSGNLTREEFLHDTERIEFYKNYLTELKKAIDDGANVVAYFAWSLLDNFEWLSGYTSKFGIVYVDFTTLKRYPKDSANWFKNMLQASGPGSKSGSGTSDSQVGSATSASHPVGSAISSSHRLLLPLLVSLHFLFPSFFMFLSL train_WT_idx003233 train +reduced glutathione O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1 MGCAPAAHYLPGGGWRRLLVVVVALVVLDRAGARVRAADDDTGGLSRAAFPKGFVFGTATSAFQVEGMAASGGRGPSIWDPFVHTPGNIAGNGNADVTTDEYHRYKEDVDLLKSLNFDAYRFSISWSRIFPDGEGKVNTEGVAYYNNLIDYVIKQGLIPYVNLNHYDLPLALQKKYEGWLSPKIVGVFSDYAEFCFKTYGDRVKNWFTFNEPRIVAALGHDTGTDPPNRCTKCAAGGNSATEPYIVAHNIILSHATAVDRYRNKFQASQKGKIGIVLDFNWYEPLTNSTEDQAAAQRARDFHVGWFLDPLINGQYPKNMRDIVKERLPTFTPEQAKLVKGSADYFGINQYTANYMADQPAPQQAATSYSSDWHVSFIFQRNGVPIGQQANSNWLYIVPTGMYGAVNYIKEKYNNPTIIISENGMDQSGNLTREEFLHDTERIEFYKNYLTELKKAIDDGANVVAYFAWSLLDNFEWLSGYTSKFGIVYVDFTTLKRYPKDSANWFKNMLQASGPGSKSGSGTSDSQVGSATSASHPVGSAISSSHRLLLPLLVSLHFLFPSFFMFLSL train_WT_idx003234 train +h2o2 OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O MGCAPAAHYLPGGGWRRLLVVVVALVVLDRAGARVRAADDDTGGLSRAAFPKGFVFGTATSAFQVEGMAASGGRGPSIWDPFVHTPGNIAGNGNADVTTDEYHRYKEDVDLLKSLNFDAYRFSISWSRIFPDGEGKVNTEGVAYYNNLIDYVIKQGLIPYVNLNHYDLPLALQKKYEGWLSPKIVGVFSDYAEFCFKTYGDRVKNWFTFNEPRIVAALGHDTGTDPPNRCTKCAAGGNSATEPYIVAHNIILSHATAVDRYRNKFQASQKGKIGIVLDFNWYEPLTNSTEDQAAAQRARDFHVGWFLDPLINGQYPKNMRDIVKERLPTFTPEQAKLVKGSADYFGINQYTANYMADQPAPQQAATSYSSDWHVSFIFQRNGVPIGQQANSNWLYIVPTGMYGAVNYIKEKYNNPTIIISENGMDQSGNLTREEFLHDTERIEFYKNYLTELKKAIDDGANVVAYFAWSLLDNFEWLSGYTSKFGIVYVDFTTLKRYPKDSANWFKNMLQASGPGSKSGSGTSDSQVGSATSASHPVGSAISSSHRLLLPLLVSLHFLFPSFFMFLSL train_WT_idx003235 train +benzyl alcohol OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O MGCAPAAHYLPGGGWRRLLVVVVALVVLDRAGARVRAADDDTGGLSRAAFPKGFVFGTATSAFQVEGMAASGGRGPSIWDPFVHTPGNIAGNGNADVTTDEYHRYKEDVDLLKSLNFDAYRFSISWSRIFPDGEGKVNTEGVAYYNNLIDYVIKQGLIPYVNLNHYDLPLALQKKYEGWLSPKIVGVFSDYAEFCFKTYGDRVKNWFTFNEPRIVAALGHDTGTDPPNRCTKCAAGGNSATEPYIVAHNIILSHATAVDRYRNKFQASQKGKIGIVLDFNWYEPLTNSTEDQAAAQRARDFHVGWFLDPLINGQYPKNMRDIVKERLPTFTPEQAKLVKGSADYFGINQYTANYMADQPAPQQAATSYSSDWHVSFIFQRNGVPIGQQANSNWLYIVPTGMYGAVNYIKEKYNNPTIIISENGMDQSGNLTREEFLHDTERIEFYKNYLTELKKAIDDGANVVAYFAWSLLDNFEWLSGYTSKFGIVYVDFTTLKRYPKDSANWFKNMLQASGPGSKSGSGTSDSQVGSATSASHPVGSAISSSHRLLLPLLVSLHFLFPSFFMFLSL train_WT_idx003236 train +h2o2 O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 MRKFIAALRLALAAAAHLLLTLPPAQCYWLNPEIYDAGGLSRRAFPEGFVFGTAASAYQVEGMAKQGGRGPSIWDAFIEKPGTIPNNATADVTVDEYHRYKEDVNIMKNMGFDAYRFSISWSRIFPNGTGMVNQEGVDYYNRLIDYMVKKGIKPYANLYHYDLPLALHEQYLGWLSPNIVEAFADYADFCFQTFGDRVKDWFTFNEPRCVAALGYDNGFHAPGRCSGCDAGGNSTTEPYLAAHHLILSHAAAVKRYREKYQLYQKGRIGILLDFVWYEPFSDSNADRAAAQRARDFHLGWFLDPIIHGRYPYSMLEIVKDRMPTFSDEESRMVKDSIDYVGINHYTSFYMKDPGPWNLTPTSYQDDWHVGFAYERNGVPIGAQANSYWLYIVPWGINKAVTYVKETYGNPTMILSENGMDQPGNVSITQGVHDTVRIRYYRNYITELKKAIDDGAKVIGYFAWSLLDNFEWRLGYTSRFGIVYVDYKTLKRYPKDSAFWFKNMLSSKKRN train_WT_idx003238 train +h2o2 O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 MKLLMLAFVFLLALATCKGDEFVCEENEPFTCNQTKLFNSGNFEKGFIFGVASSAYQVEGGRGRGLNVWDSFTHRFPEKGGADLGNGDTTCDSYTLWQKDIDVMDELNSTGYRFSIAWSRLLPKGKRSRGVNPGAIKYYNGLIDGLVAKNMTPFVTLFHWDLPQTLQDEYNGFLNKTIVDDFKDYADLCFELFGDRVKNWITINQLYTVPTRGYALGTDAPGRCSPKIDVRCPGGNSSTEPYIVAHNQLLAHAAAVDVYRTKYKDDQKGMIGPVMITRWFLPFDHSQESKDATERAKIFFHGWFMGPLTEGKYPDIMREYVGDRLPEFSETEAALVKGSYDFLGLNYYVTQYAQNNQTIVPSDVHTALMDSRTTLTSKNATGHAPGPPFNAASYYYPKGIYYVMDYFKTTYGDPLIYVTENGFSTPGDEDFEKATADYKRIDYLCSHLCFLSKVIKEKNVNVKGYFAWSLGDNYEFCNGFTVRFGLSYVDFANITGDRDLKASGKWFQKFINVTDEDSTNQDLLRSSVSSKNRDRKSLADA train_WT_idx003239 train +h2o2 O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 MAIPKAHYSLAVLVLLFVVVSSSQKVCNPECKAKEPFHCDNTHAFNRSGFPKNFTFGAATSAYQIEGAAHRALNGWDYFTHRYPEKVPDRSSADLACDSYDLYKDDVKLLKRMNVQAYRLSIAWSRVLPKGRLTGGVDENGITYYNNLINELKANGIEPYVTIFHWDVPQTLEDEYGGFLSTRIVEDYTNYAELLFQRFGDRVKFWITLNQPLSLALKGYGNGSYPPGRCTGCELGGDSGVEPYTVAHNQLLAHAKTVSLYRKRYQKFQGGKIGTTLIGRWFVPLNEFSELDKAAAKRAFDFFVGWFLDPLVYGKYPTIMREMVGDRLPEFTPEESALVKGSLDFLGLNYYVSQYATDAPPPTQPNAITDARVTLGFYRNGSPIGVVASSFVYYPPGFRQILNYIKDNYKNPLTYITENGVADLDLGNVTLATALADNGRIQNHCSHLSCLKCAMKDGCNVAGYFAWSLMDNYEFGNGYTLRFGMNWVNFTNPADRKEKASGKWFSKFLAK train_WT_idx003240 train +h2o2 N#C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1 MALLLASAINHTAHPAGLRSHPNNESFSRHHLCSSPQNISKRRSNLSFRPRAQTISSESAGIHRLSPWEIPRRDWFPPSFLFGAATSAYQIEGAWNEDGKGPSTWDHFCHNFPEWIVDRSNGDVAADSYHMYAEDVRLLKEMGMDAYRFSISWPRILPKGTLAGGINEKGVEYYNKLIDLLLENGIEPYITIFHWDTPQALVDAYGGFLDEEDYKDYTDFAKVCFEKFGKTVKNWLTFNEPETFCSVSYGTGVLAPGRCSPGVSCAVPTGNSLSEPYIVAHNLLRAHAETVDIYNKYHKGADGRIGLALNVFGRVPYTNTFLDQQAQERSMDKCLGWFLEPVVRGDYPFSMRVSARDRVPYFKEKEQEKLVGSYDMIGINYYTSTFSKHIDLSPNNSPVLNTDDAYASQETKGPDGNAIGPPTGNAWINMYPKGLHDILMTMKNKYGNPPMYITENGMGDIDKGDLPKPVALEDHTRLDYIQRHLSVLKQSIDLGADVRGYFAWSLLDNFEWSSGYTERFGIVYVDRENGCERTMKRSARWLQEFNGAAKKVENNKILTPAGQLN train_WT_idx003241 train +benzyl alcohol O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 MAPLLAAAMNHAAAHPGLRSHLVGPNNESFSRHHLPSSSPQSSKRRCNLSFTTRSARVGSQNGVQMLSPSEIPQRDWFPSDFTFGAATSAYQIEGAWNEDGKGESNWDHFCHNHPERILDGSNSDIGANSYHMYKTDVRLLKEMGMDAYRFSISWPRILPKGTKEGGINPDGIKYYRNLINLLLENGIEPYVTIFHWDVPQALEEKYGGFLDKSHKSIVEDYTYFAKVCFDNFGDKVKNWLTFNEPQTFTSFSYGTGVFAPGRCSPGLDCAYPTGNSLVEPYTAGHNILLAHAEAVDLYNKHYKRDDTRIGLAFDVMGRVPYGTSFLDKQAEERSWDINLGWFLEPVVRGDYPFSMRSLARERLPFFKDEQKEKLAGSYNMLGLNYYTSRFSKNIDISPNYSPVLNTDDAYASQEVNGPDGKPIGPPMGNPWIYMYPEGLKDLLMIMKNKYGNPPIYITENGIGDVDTKETPLPMEAALNDYKRLDYIQRHIATLKESIDLGSNVQGYFAWSLLDNFEWFAGFTERYGIVYVDRNNNCTRYMKESAKWLKEFNTAKKPSKKILTPA train_WT_idx003242 train +benzyl alcohol OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O MAARRANCALVLVLALALLAARDAGAAAVPKPNWLGGLSRAAFPKRFVFGTATSAYQVEGMAASGGRGPSIWDAFAHTPGNVAGNQNGDVATDQYHRYKEDVNLMKSLNFDAYRFSISWSRIFPDGEGRVNQEGVAYYNNLINYLLQKGITPYVNLYHYDLPLALEKKYGGWLNAKMADLFTEYADFCFKTFGNRVKHWFTFNEPRIVALLGYDQGTNPPKRCTKCAAGGNSATEPYIVAHNFLLSHAAAVARYRTKYQAAQQGKVGIVLDFNWYEALSNSTEDQAAAQRARDFHIGWYLDPLINGHYPQIMQDLVKDRLPKFTPEQARLVKGSADYIGINQYTASYMKGQQLMQQTPTSYSADWQVTYVFAKNGKPIGPQANSNWLYIVPWGMYGCVNYIKQKYGNPTVVITENGMDQPANLSRDQYLRDTTRVHFYRSYLTQLKKAIDEGANVAGYFAWSLLDNFEWLSGYTSKFGIVYVDFNTLERHPKASAYWFRDMLKH train_WT_idx003243 train +benzyl alcohol O=[N+]([O-])c1ccc(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)cc1 MAARRANCALVLVLALALLAARDAGAAAVPKPNWLGGLSRAAFPKRFVFGTATSAYQVEGMAASGGRGPSIWDAFAHTPGNVAGNQNGDVATDQYHRYKEDVNLMKSLNFDAYRFSISWSRIFPDGEGRVNQEGVAYYNNLINYLLQKGITPYVNLYHYDLPLALEKKYGGWLNAKMADLFTEYADFCFKTFGNRVKHWFTFNEPRIVALLGYDQGTNPPKRCTKCAAGGNSATEPYIVAHNFLLSHAAAVARYRTKYQAAQQGKVGIVLDFNWYEALSNSTEDQAAAQRARDFHIGWYLDPLINGHYPQIMQDLVKDRLPKFTPEQARLVKGSADYIGINQYTASYMKGQQLMQQTPTSYSADWQVTYVFAKNGKPIGPQANSNWLYIVPWGMYGCVNYIKQKYGNPTVVITENGMDQPANLSRDQYLRDTTRVHFYRSYLTQLKKAIDEGANVAGYFAWSLLDNFEWLSGYTSKFGIVYVDFNTLERHPKASAYWFRDMLKH train_WT_idx003244 train +benzyl alcohol CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O MAARRANCALVLVLALALLAARDAGAAAVPKPNWLGGLSRAAFPKRFVFGTATSAYQVEGMAASGGRGPSIWDAFAHTPGNVAGNQNGDVATDQYHRYKEDVNLMKSLNFDAYRFSISWSRIFPDGEGRVNQEGVAYYNNLINYLLQKGITPYVNLYHYDLPLALEKKYGGWLNAKMADLFTEYADFCFKTFGNRVKHWFTFNEPRIVALLGYDQGTNPPKRCTKCAAGGNSATEPYIVAHNFLLSHAAAVARYRTKYQAAQQGKVGIVLDFNWYEALSNSTEDQAAAQRARDFHIGWYLDPLINGHYPQIMQDLVKDRLPKFTPEQARLVKGSADYIGINQYTASYMKGQQLMQQTPTSYSADWQVTYVFAKNGKPIGPQANSNWLYIVPWGMYGCVNYIKQKYGNPTVVITENGMDQPANLSRDQYLRDTTRVHFYRSYLTQLKKAIDEGANVAGYFAWSLLDNFEWLSGYTSKFGIVYVDFNTLERHPKASAYWFRDMLKH train_WT_idx003245 train +l-tryptophan N#C[C@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1 MAARRANCALVLVLALALLAARDAGAAAVPKPNWLGGLSRAAFPKRFVFGTATSAYQVEGMAASGGRGPSIWDAFAHTPGNVAGNQNGDVATDQYHRYKEDVNLMKSLNFDAYRFSISWSRIFPDGEGRVNQEGVAYYNNLINYLLQKGITPYVNLYHYDLPLALEKKYGGWLNAKMADLFTEYADFCFKTFGNRVKHWFTFNEPRIVALLGYDQGTNPPKRCTKCAAGGNSATEPYIVAHNFLLSHAAAVARYRTKYQAAQQGKVGIVLDFNWYEALSNSTEDQAAAQRARDFHIGWYLDPLINGHYPQIMQDLVKDRLPKFTPEQARLVKGSADYIGINQYTASYMKGQQLMQQTPTSYSADWQVTYVFAKNGKPIGPQANSNWLYIVPWGMYGCVNYIKQKYGNPTVVITENGMDQPANLSRDQYLRDTTRVHFYRSYLTQLKKAIDEGANVAGYFAWSLLDNFEWLSGYTSKFGIVYVDFNTLERHPKASAYWFRDMLKH train_WT_idx003246 train +6-methyltryptophan N#C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1 MAARRANCALVLVLALALLAARDAGAAAVPKPNWLGGLSRAAFPKRFVFGTATSAYQVEGMAASGGRGPSIWDAFAHTPGNVAGNQNGDVATDQYHRYKEDVNLMKSLNFDAYRFSISWSRIFPDGEGRVNQEGVAYYNNLINYLLQKGITPYVNLYHYDLPLALEKKYGGWLNAKMADLFTEYADFCFKTFGNRVKHWFTFNEPRIVALLGYDQGTNPPKRCTKCAAGGNSATEPYIVAHNFLLSHAAAVARYRTKYQAAQQGKVGIVLDFNWYEALSNSTEDQAAAQRARDFHIGWYLDPLINGHYPQIMQDLVKDRLPKFTPEQARLVKGSADYIGINQYTASYMKGQQLMQQTPTSYSADWQVTYVFAKNGKPIGPQANSNWLYIVPWGMYGCVNYIKQKYGNPTVVITENGMDQPANLSRDQYLRDTTRVHFYRSYLTQLKKAIDEGANVAGYFAWSLLDNFEWLSGYTSKFGIVYVDFNTLERHPKASAYWFRDMLKH train_WT_idx003247 train +o2 Cc1ncc(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(CO)c1O MAARRANCALVLVLALALLAARDAGAAAVPKPNWLGGLSRAAFPKRFVFGTATSAYQVEGMAASGGRGPSIWDAFAHTPGNVAGNQNGDVATDQYHRYKEDVNLMKSLNFDAYRFSISWSRIFPDGEGRVNQEGVAYYNNLINYLLQKGITPYVNLYHYDLPLALEKKYGGWLNAKMADLFTEYADFCFKTFGNRVKHWFTFNEPRIVALLGYDQGTNPPKRCTKCAAGGNSATEPYIVAHNFLLSHAAAVARYRTKYQAAQQGKVGIVLDFNWYEALSNSTEDQAAAQRARDFHIGWYLDPLINGHYPQIMQDLVKDRLPKFTPEQARLVKGSADYIGINQYTASYMKGQQLMQQTPTSYSADWQVTYVFAKNGKPIGPQANSNWLYIVPWGMYGCVNYIKQKYGNPTVVITENGMDQPANLSRDQYLRDTTRVHFYRSYLTQLKKAIDEGANVAGYFAWSLLDNFEWLSGYTSKFGIVYVDFNTLERHPKASAYWFRDMLKH train_WT_idx003248 train +5-fluorotryptophan O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 MALLAAATLNPTTHLSLRSRAGRNSENLWLRSTASSQKSKGRFCNLTIRAGTPSKPAEPIGPVFTKLKPWQIPKRDWFDKDFLFGASTSAYQIEGAWNEDGKGPSTWDHFCHTYPERISDMTNGDVAANSYHLYEEDVKALKDMGMKVYRFSISWSRILPDGTGKVNQAGIDYYNKLINSLIDNDIVPYVTIWHWDTPQALEDKYGGFLNRQIVDDYKQFAEVCFKNFGDRVKNWFTFNEPHTYCCFSYGEGIHAPGRCSPGMDCAVPEGDSLREPYTAGHHILLAHAEAVQLFKARYNMHGDSKIGMAFDVMGYEPYQDSFLDDQARERSIDYNMGWFLEPVVRGDYPFSMRSLIGDRLPMFTKEEQEKLASSCDIMGLNYYTSRFSKHVDMSPDFTPTLNTDDAYASSETTGSDGNDIGPITGTYWIYMYPKGLTDLLLIMKEKYGNPPVFITENGIADVEGDESMPDPLDDWKRLDYLQRHISAVKDAIDQGADVRGHFTWGLIDNFEWSLGYSSRFGLVYIDKNDGNKRKLKKSAKWFSKFNSVPKPLLKTTNNNATMTAASVSV train_WT_idx003250 train +l-tryptophan O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 MALLAAATLNPTTHLSIRSRAGHNSENLWLRSAASSQKSKGRFCNLTVRAGTPSKPAEPIGPVFTKLKPWQIPKRDWFDKDFLFGASTSAYQIEGAWNEDGKGPSTWDHFCHTYPERISDRTNGDVAANSYHLYEEDVKALKDMGMKVYRFSISWSRILPNGTGKPNQKGIDYYNNLINSLIHHGIVPYVTIWHWDTPQALEDKYGGFLNRQIVNDYKHFAKVCFESFGDRVKNWFTFNEPHTYCCFSYGEGIHAPGRCSPGMDCAVPEGDSLREPYTAGHHILLAHAEAVELFKAHYNEHGDSKIGMAFDVMGYEPYQDSFLDDQARERSIDYNLGWFLEPVVRGDYPFSMRSLIGDRLPMFTKEEQEKLASSCDIMGLNYYTSRFSKHVDISSDFTPKLNTDDAYASSETKGSDGNDIGPITGTYWIYMYPKGLTDLLLIMKEKYGNPPIFITENGIADVDSDPTMTDPLDDWKRLDYLQRHISAVKDAIDQGADVRGHFTWGLIDNFEWSLGYSSRFGLVYIDKKDGNKRKLKKSAKWFAKFNSVPKALLKTTNTNNKPAVTASVSL train_WT_idx003251 train +l-tryptophan O=C[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO MIIGIMKTFLLTICFLSVQTGMVAIAQDKEQTPVYLDDTQPIEVRVQDALNRMTVEEKTRLSYAQGKFSSPGCPRLGIPELWMSDGPHGVRAEINWNDWGYAGWTNDSCTAFPALTCLAASWNPLLAAKYGYAIGEEARYREKDVLLGPGVNIYRTPLNGRNFEYMGEDPYLASELCVPYIQGVQKNGVAACVKHYALNNQELWRGHIDVQLSDRALYEIYLPAFKAAVERGKAWSIMGAYNKVRGTHATHHKLLNNDILKGEWNFDGCVITDWGAAHDTYEAAMYGLDIEMGSYTNGLTSESEFGYDDYYLGKSYLKMVREGKIPMEVVNDKAARVLRLIFRTAMNRRKPFGALTSEEHYRTAYEIATEGIVLLKNGTGKKQPALLPVPQGKYKRILVVGDNATRNLMLGGGSSELKVQKVISSLDGIKAKFGDGVVYAQGYTSGRPMYGRADVIPQVTVDSLRNDAVEKAMNSDLVIFVGGLNKNHFQDCEGGDRLSYELPFAQNELIEALLKVNKNLVAVIVSGNAVEMPWVKEIPSIVQSWYLGSVGGEALADVLSGEVTPSGKLPFSYPVKLEDCPAHFFGEISYPGDSIRQEYKEDILVGYRWYDTKKVQPLFPFGYGMSYTTFEYSKPVISAQTMNTDGSIDVSVKVKNTGKVAGKEIIQLYIGDEECSVLRPVKELKDFRKVQLLPNEEKEVKFTIKPEALQFFDDKQRTWVAEPGKFKAYIAASSSDIRGTVTFEYIQ train_WT_idx003252 train +l-tryptophan O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 MKNIKKMVLVSAFAGTCLTPHAQTASPVIPTDPAIETHIREWLQKMTLEQKIGQMCEITIDVVSDLETSRKKGFCLSEAMLDTVIGKYKVGSLLNVPLGVAQKKEKWAEAIKQIQEKSMKEIGIPCIYGVDQIHGTTYTLDGTMFPQGINMGATFNRELTRRGAKISAYETKAGCIPWTFAPVVDLGRDPRWARMWENYGEDCYVNAEMGVSAVKGFQGEDPNRIGEYNVAACMKHYMGYGVPVSGKDRTPSSISRSDMREKHFAPFLAAVRQGALSVMVNSGVDNGLPFHANRELLTEWLKEDLNWDGLIVTDWADINNLCTRDHIAATKKEAVKIVINAGIDMSMVPYEVSFCDYLKELVEEGEVSMERIDDAVARVLRLKYRLGLFDHPYWDIKKYDKFGSKEFAAVALQAAEESEVLLKNDGNILPIAKGKKILLTGPNANSMRCLNGGWSYSWQGHVADEYAQAYHTIYEALCEKYGKENIIYEPGVTYASYKNDNWWEENKPETEKPVAAAAQADIIITCIGENSYCETPGNLTDLTLSENQRNLVKALAATGKPIVLVLNQGRPRIINDIVPLAKAVVNIMLPSNYGGDALANLLAGDANFSGKMPFTYPRLINALATYDYKPCENMGQMGGNYNYDSVMDIQWPFGFGLSYTNYKYSNLKVNKPTFNADDELIFTVDVTNTGKVAGKESVLLFSKDLVASSTPDNIRLRNFEKVSLEPGETKTVTLKLKGSDLAFVGYDGKWRLEKGDFKIKCGDQWMDIVCDQTKVWNTPNKNTLHK train_WT_idx003253 train +l-tryptophan O=[N+]([O-])c1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1 MKKLTFLLLCVLCTLSLQAQKQFTLASPDGNLKTTITIGDRLTYDITCNGRQILTPSPISMTLDNGTVWGENAKLSGTSRKSVDEMIPSPFYRASELRNHYNGLTLRFKKDWNVEFRAYNDGIAYRFVNQGKKPFRVVTEVSDYCFPSDMTASVPYVKSGKDGDYNSQFFNSFENTYTTDKLSKLNKQRLMFLPLVVDAGDGVKVCITESDLENYPGLYLSASEGANRLSSMHAPYPKRTVQGGHNQLQMLVKEHEDYIAKVDKPRNFPWRIAVVTTTDKDLAATNLSYLLGAPSRMSDLSWIKPGKVAWDWWNDWNLDGVDFVTGVNNPTYKAYIDFASANGIEYVILDEGWAVNLQADLMQVVKEIDLKELVDYAASKNVGIILWAGYHAFERDMENVCRHYAEMGVKGFKVDFMDRDDQEMTAFNYRAAEMCAKYKLILDLHGTHKPAGLNRTYPNVLNFEGVNGLEQMKWSSPSVDQVKYDVMIPFIRQVSGPMDYTQGAMRNASKGNYYPCYSEPMSQGTRCRQLALYVVFESPFNMLCDTPSNYMREPESTAFIAEIPTVWDESIVLDGKMGEYIVTARRKGDVWYVGGITDWSARDIEVDCSFLGDKSYHATLFKDGVNAHRAGRDYKCESFPIKKDGKLKVHLAPGGGFALKIK train_WT_idx003255 train +l-tryptophan O=[N+]([O-])c1ccccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O MYSFPNSFRFGWSQAGFQSEMGTPGSEDPNTDWYKWVHDPENMAAGLVSGDLPENGPGYWGNYKTFHDNAQKMGLKIARLNVEWSRIFPNPLPRPQNFDESKQDVTEVEINENELKRLDEYANKDALNHYREIFKDLKSRGLYFILNMYHWPLPLWLHDPIRVRRGDFTGPSGWLSTRTVYEFARFSAYIAWKFDDLVDEYSTMNEPNVVGGLGYVGVKSGFPPGYLSFELSRRAMYNIIQAHARAYDGIKSVSKKPVGIIYANSSFQPLTDKDMEAVEMAENDNRWWFFDAIIRGEITRGNEKIVRDDLKGRLDWIGVNYYTRTVVKRTEKGYVSLGGYGHGCERNSVSLAGLPTSDFGWEFFPEGLYDVLTKYWNRYHLYMYVTENGIADDADYQRPYYLVSHVYQVHRAINSGADVRGYLHWSLADNYEWASGFSMRFGLLKVDYNTKRLYWRPSALVYREIATNGAITDEIEHLNSVPPVKPLRH train_WT_idx003256 train +l-tryptophan OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O MYSFPNSFRFGWSQAGFQSEMGTPGSEDPNTDWYKWVHDPENMAAGLVSGDLPENGPGYWGNYKTFHDNAQKMGLKIARLNVEWSRIFPNPLPRPQNFDESKQDVTEVEINENELKRLDEYANKDALNHYREIFKDLKSRGLYFILNMYHWPLPLWLHDPIRVRRGDFTGPSGWLSTRTVYEFARFSAYIAWKFDDLVDEYSTMNEPNVVGGLGYVGVKSGFPPGYLSFELSRRAMYNIIQAHARAYDGIKSVSKKPVGIIYANSSFQPLTDKDMEAVEMAENDNRWWFFDAIIRGEITRGNEKIVRDDLKGRLDWIGVNYYTRTVVKRTEKGYVSLGGYGHGCERNSVSLAGLPTSDFGWEFFPEGLYDVLTKYWNRYHLYMYVTENGIADDADYQRPYYLVSHVYQVHRAINSGADVRGYLHWSLADNYEWASGFSMRFGLLKVDYNTKRLYWRPSALVYREIATNGAITDEIEHLNSVPPVKPLRH train_WT_idx003257 train +l-tryptophan CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O MYSFPNSFRFGWSQAGFQSEMGTPGSEDPNTDWYKWVHDPENMAAGLVSGDLPENGPGYWGNYKTFHDNAQKMGLKIARLNVEWSRIFPNPLPRPQNFDESKQDVTEVEINENELKRLDEYANKDALNHYREIFKDLKSRGLYFILNMYHWPLPLWLHDPIRVRRGDFTGPSGWLSTRTVYEFARFSAYIAWKFDDLVDEYSTMNEPNVVGGLGYVGVKSGFPPGYLSFELSRRAMYNIIQAHARAYDGIKSVSKKPVGIIYANSSFQPLTDKDMEAVEMAENDNRWWFFDAIIRGEITRGNEKIVRDDLKGRLDWIGVNYYTRTVVKRTEKGYVSLGGYGHGCERNSVSLAGLPTSDFGWEFFPEGLYDVLTKYWNRYHLYMYVTENGIADDADYQRPYYLVSHVYQVHRAINSGADVRGYLHWSLADNYEWASGFSMRFGLLKVDYNTKRLYWRPSALVYREIATNGAITDEIEHLNSVPPVKPLRH train_WT_idx003258 train +l-tryptophan OC[C@H]1OC(Oc2ccccc2)[C@H](O)[C@@H](O)[C@H]1O MYSFPNSFRFGWSQAGFQSEMGTPGSEDPNTDWYKWVHDPENMAAGLVSGDLPENGPGYWGNYKTFHDNAQKMGLKIARLNVEWSRIFPNPLPRPQNFDESKQDVTEVEINENELKRLDEYANKDALNHYREIFKDLKSRGLYFILNMYHWPLPLWLHDPIRVRRGDFTGPSGWLSTRTVYEFARFSAYIAWKFDDLVDEYSTMNEPNVVGGLGYVGVKSGFPPGYLSFELSRRAMYNIIQAHARAYDGIKSVSKKPVGIIYANSSFQPLTDKDMEAVEMAENDNRWWFFDAIIRGEITRGNEKIVRDDLKGRLDWIGVNYYTRTVVKRTEKGYVSLGGYGHGCERNSVSLAGLPTSDFGWEFFPEGLYDVLTKYWNRYHLYMYVTENGIADDADYQRPYYLVSHVYQVHRAINSGADVRGYLHWSLADNYEWASGFSMRFGLLKVDYNTKRLYWRPSALVYREIATNGAITDEIEHLNSVPPVKPLRH train_WT_idx003259 train +l-tryptophan O=[N+]([O-])c1ccccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O MVLNFRDKSCIFLAILCCLSLSCIVKASVSYDRKAVIINGQRRILLSGSIHYPRSTPEMWPGLIQKAKEGGLDVIETYVFWNGHEPSPGQYYFGDRYDLVKFIKLVHQAGLYVNLRIGPYVCAEWNFGGFPVWLKFVPGMAFRTDNEPFKAAMKKFTEKIVWMMKAEKLFQTQGGPIILAQIENEYGPVEWEIGAPGKAYTKWVAQMALGLSTGVPWIMCKQEDAPGPIIDTCNGYYCEDFKPNSINKPKMWTENWTGWYTDFGGAVPYRPVEDIAYSVARFIQKGGSLVNYYMYHGGTNFDRTAGEFMASSYDYDAPLDEYGLPREPKYSHLKALHKAIKLSEPALLSADATVTSLGAKQEAYVFWSKSSCAAFLSNKDENSAARVLFRGFPYDLPPWSVSILPDCKTEVYNTAKVNAPSVHRNMVPTGTKFSWGSFNEATPTANEAGTFARNGLVEQISMTWDKSDYFWYITDITIGSGETFLKTGDSPLLTVMSAGHALHVFVNGQLSGTAYGGLDHPKLTFSQKIKLHAGVNKIALLSVAVGLPNVGTHFEQWNKGVLGPVTLKGVNSGTWDMSKWKWSYKIGVKGEALSLHTNTESSGVRWTQGSFVAKKQPLTWYKSTFATPAGNEPLALDMNTMGKGQVWINGRNIGRHWPAYKAQGSCGRCNYAGTFDAKKCLSNCGEASQRWYHVPRSWLKSQNLIVVFEELGGDPNGISLVKRT train_WT_idx003260 train +l-tryptophan OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O MKLLSVAAVALLAAQAAGASIKHRLNGFTILEHPDPAKRDLLQDIVTWDDKSLFINGERIMLFSGEVHPFRLPVPSLWLDIFHKIRALGFNCVSFYIDWALLEGKPGDYRAEGIFALEPFFDAAKEAGIYLIARPGSYINAEVSGGGFPGWLQRVNGTLRSSDEPFLKATDNYIANAAAAVAKAQITNGGPVILYQPENEYSGGCCGVKYPDADYMQYVMDQARKADIVVPFISNDASPSGHNAPGSGTGAVDIYGHDSYPLGFDCANPSVWPEGKLPDNFRTLHLEQSPSTPYSLLEFQAGAFDPWGGPGFEKCYALVNHEFSRVFYRNDLSFGVSTFNLYMTFGGTNWGNLGHPGGYTSYDYGSPITETRNVTREKYSDIKLLANFVKASPSYLTATPRNLTTGVYTDTSDLAVTPLIGDSPGSFFVVRHTDYSSQESTSYKLKLPTSAGNLTIPQLEGTLSLNGRDSKIHVVDYNVSGTNIIYSTAEVFTWKKFDGNKVLVLYGGPKEHHELAIASKSNVTIIEGSDSGIVSTRKGSSVIIGWDVSSTRRIVQVGDLRVFLLDRNSAYNYWVPELPTEGTSPGFSTSKTTASSIIVKAGYLLRGAHLDGADLHLTADFNATTPIEVIGAPTGAKNLFVNGEKASHTVDKNGIWSSEVKYAAPEIKLPGLKDLDWKYLDTLPEIKSSYDDSAWVSADLPKTKNTHRPLDTPTSLYSSDYGFHTGYLIYRGHFVANGKESEFFIRTQGGSAFGSSVWLNETYLGSWTGADYAMDGNSTYKLSQLESGKNYVITVVIDNLGLDENWTVGEETMKNPRGILSYKLSGQDASAITWKLTGNLGGEDYQDKVRGPLNEGGLYAERQGFHQPQPPSESWESGSPLEGLSKPGIGFYTAQFDLDLPKGWDVPLYFNFGNNTQAARAQLYVNGYQYGKFTGNVGPQTSFPVPEGILNYRGTNYVALSLWALESDGAKLGSFELSYTTPVLTGYGNVESPEQPKYEQRKGAY train_WT_idx003262 train +l-tryptophan O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 MRSSPVLLLVIALVAAAHLAPLECDGPNPNPEIGNTGGLSRQGFPAGFVFGTAASAYQVEGMARQGGRGPCIWDAFVAIPGMIAGNGTADVTVDEYHRYKEDVGIMKNMGFDAYRFSIIWSRIFPDGTGKVNQEGVDYYNRLIDYMLQQGITPYANLYHYDLPLALHQQYLGWLSPKIVGAFADYAEFCFKVFGDRVKNWFTFNEPRVVAALGYDNGFHAPGRCSKCPAGGDSRTEPYIVTHNIILSHAAAVQRYREKYQPHQKGRIGILLDFVWYEPHSDSNADQAAAQRARDFHIGWFLDPITNGRYPSSMLKIVGNRLPGFSADESRMVKGSIDYVGINQYTSYYMKDPGAWNQTPVSYQDDWHVGFVYERNGVPIGPRANSDWLYIVPWGMNKAVTYVKERYGNPTMILSENGMDQPGNVSIADGVHDTVRIRYYRDYITELKKAIDNGARVAGYFAWSLLDNFEWRLGYTARFGIVYVDFNTLKRYPKDSALWFKNMLSEKKRS train_WT_idx003263 train +l-tryptophan O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1 MRSSPVLLLVIALVAAAHLAPLECDGPNPNPEIGNTGGLSRQGFPAGFVFGTAASAYQVEGMARQGGRGPCIWDAFVAIPGMIAGNGTADVTVDEYHRYKEDVGIMKNMGFDAYRFSIIWSRIFPDGTGKVNQEGVDYYNRLIDYMLQQGITPYANLYHYDLPLALHQQYLGWLSPKIVGAFADYAEFCFKVFGDRVKNWFTFNEPRVVAALGYDNGFHAPGRCSKCPAGGDSRTEPYIVTHNIILSHAAAVQRYREKYQPHQKGRIGILLDFVWYEPHSDSNADQAAAQRARDFHIGWFLDPITNGRYPSSMLKIVGNRLPGFSADESRMVKGSIDYVGINQYTSYYMKDPGAWNQTPVSYQDDWHVGFVYERNGVPIGPRANSDWLYIVPWGMNKAVTYVKERYGNPTMILSENGMDQPGNVSIADGVHDTVRIRYYRDYITELKKAIDNGARVAGYFAWSLLDNFEWRLGYTARFGIVYVDFNTLKRYPKDSALWFKNMLSEKKRS train_WT_idx003264 train +l-tryptophan OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O MRSSPVLLLVIALVAAAHLAPLECDGPNPNPEIGNTGGLSRQGFPAGFVFGTAASAYQVEGMARQGGRGPCIWDAFVAIPGMIAGNGTADVTVDEYHRYKEDVGIMKNMGFDAYRFSIIWSRIFPDGTGKVNQEGVDYYNRLIDYMLQQGITPYANLYHYDLPLALHQQYLGWLSPKIVGAFADYAEFCFKVFGDRVKNWFTFNEPRVVAALGYDNGFHAPGRCSKCPAGGDSRTEPYIVTHNIILSHAAAVQRYREKYQPHQKGRIGILLDFVWYEPHSDSNADQAAAQRARDFHIGWFLDPITNGRYPSSMLKIVGNRLPGFSADESRMVKGSIDYVGINQYTSYYMKDPGAWNQTPVSYQDDWHVGFVYERNGVPIGPRANSDWLYIVPWGMNKAVTYVKERYGNPTMILSENGMDQPGNVSIADGVHDTVRIRYYRDYITELKKAIDNGARVAGYFAWSLLDNFEWRLGYTARFGIVYVDFNTLKRYPKDSALWFKNMLSEKKRS train_WT_idx003265 train +l-tryptophan OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O MRSSPVLLLVIALVAAAHLAPLECDGPNPNPEIGNTGGLSRQGFPAGFVFGTAASAYQVEGMARQGGRGPCIWDAFVAIPGMIAGNGTADVTVDEYHRYKEDVGIMKNMGFDAYRFSIIWSRIFPDGTGKVNQEGVDYYNRLIDYMLQQGITPYANLYHYDLPLALHQQYLGWLSPKIVGAFADYAEFCFKVFGDRVKNWFTFNEPRVVAALGYDNGFHAPGRCSKCPAGGDSRTEPYIVTHNIILSHAAAVQRYREKYQPHQKGRIGILLDFVWYEPHSDSNADQAAAQRARDFHIGWFLDPITNGRYPSSMLKIVGNRLPGFSADESRMVKGSIDYVGINQYTSYYMKDPGAWNQTPVSYQDDWHVGFVYERNGVPIGPRANSDWLYIVPWGMNKAVTYVKERYGNPTMILSENGMDQPGNVSIADGVHDTVRIRYYRDYITELKKAIDNGARVAGYFAWSLLDNFEWRLGYTARFGIVYVDFNTLKRYPKDSALWFKNMLSEKKRS train_WT_idx003266 train +l-tryptophan O=C[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO MRSSPVLLLVIALVAAAHLAPLECDGPNPNPEIGNTGGLSRQGFPAGFVFGTAASAYQVEGMARQGGRGPCIWDAFVAIPGMIAGNGTADVTVDEYHRYKEDVGIMKNMGFDAYRFSIIWSRIFPDGTGKVNQEGVDYYNRLIDYMLQQGITPYANLYHYDLPLALHQQYLGWLSPKIVGAFADYAEFCFKVFGDRVKNWFTFNEPRVVAALGYDNGFHAPGRCSKCPAGGDSRTEPYIVTHNIILSHAAAVQRYREKYQPHQKGRIGILLDFVWYEPHSDSNADQAAAQRARDFHIGWFLDPITNGRYPSSMLKIVGNRLPGFSADESRMVKGSIDYVGINQYTSYYMKDPGAWNQTPVSYQDDWHVGFVYERNGVPIGPRANSDWLYIVPWGMNKAVTYVKERYGNPTMILSENGMDQPGNVSIADGVHDTVRIRYYRDYITELKKAIDNGARVAGYFAWSLLDNFEWRLGYTARFGIVYVDFNTLKRYPKDSALWFKNMLSEKKRS train_WT_idx003267 train +o2 OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O MLERKEHKKMYKSGKNWAVVTLSTAALVFGATTVNASADTNIENNDSSTVQVTTGDNDIAVKSVTLGSGQVSAASDTTIRTSANANSASSAANTQNSNSQVASSAAITSSTSSAASSNNTDSKAAQENTNTAKNDDTQKAAPANESSEAKNEPAVNVNDSSAAKNDDQQSSKKNTTAKLNKDAENVVKKAGIDPNSLTDDQIKALNKMNFSKAAKSGTQMTYNDFQKIADTLIKQDGRYTVPFFKASEIKNMPAATTKDAQTNTIEPLDVWDSWPVQDVRTGQVANWNGYQLVIAMMGIPNQNDNHIYLLYNKYGDNELSHWKNVGPIFGYNSTAVSQEWSGSAVLNSDNSIQLFYTRVDTSDNNTNHQKIASATLYLTDNNGNVSLAQVANDHIVFEGDGYYYQTYDQWKATNKGADNIAMRDAHVIEDDNGDRYLVFEASTGLENYQGEDQIYNWLNYGGDDAFNIKSLFRILSNDDIKSRATWANAAIGILKLNKDEKNPKVAELYSPLISAPMVSDEIERPNVVKLGNKYYLFAATRLNRGSNDDAWMNANYAVGDNVAMVGYVADSLTGSYKPLNDSGVVLTASVPANWRTATYSYYAVPVAGKDDQVLVTSYMTNRNGVAGKGMDSTWAPSFLLQINPDNTTTVLAKMTNQGDWIWDDSSENLDMIGDLDSAALPGERDKPVDWDLIGYGLKPHDPATPNDPETPTTPETPETPNTPKTPKTPENPGTPQTPNTPNTPEIPLTPETPKQPETQTNNRLPQTGNNANKAMIGLGMGTLLSMFGLAEINKRRFN train_WT_idx003268 train +trans-resveratrol OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O MTKEVCSNIGLWLLLTLLIGNYVVNLEASHHVYKRLTQSTNTKSPSVNQPYRTGFHFQPPKNWMNDPNGPMIYKGIYHLFYQWNPKGAVWGNIVWAHSTSTDLINWDPHPPAIFPSAPFDINGCWSGSATILPNGKPVILYTGIDPKNQQVQNIAEPKNLSDPYLREWKKSPLNPLMAPDAVNGINASSFRDPTTAWLGQDKKWRVIIGSKIHRRGLAITYTSKDFLKWEKSPEPLHYDDGSGMWECPDFFPVTRFGSNGVETSSFGEPNEILKHVLKISLDDTKHDYYTIGTYDRVKDKFVPDNGFKMDGTAPRYDYGKYYASKTFFDSAKNRRILWGWTNESSSVEDDVEKGWSGIQTIPRKIWLDRSGKQLIQWPVREVERLRTKQVKNLRNKVLKSGSRLEVYGVTAAQADVEVLFKVRDLEKADVIEPSWTDPQLICSKMNVSVKSGLGPFGLMVLASKNLEEYTSVYFRIFKARQNSNKYVVLMCSDQSRSSLKEDNDKTTYGAFVDINPHQPLSLRALIDHSVVESFGGKGRACITSRVYPKLAIGKSSHLFAFNYGYQSVDVLNLNAWSMNSAQIS train_WT_idx003269 train +linoleate OC[C@H]1O[C@@](CO)(OC[C@@]2(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O MTKEVCSNIGLWLLLTLLIGNYVVNLEASHHVYKRLTQSTNTKSPSVNQPYRTGFHFQPPKNWMNDPNGPMIYKGIYHLFYQWNPKGAVWGNIVWAHSTSTDLINWDPHPPAIFPSAPFDINGCWSGSATILPNGKPVILYTGIDPKNQQVQNIAEPKNLSDPYLREWKKSPLNPLMAPDAVNGINASSFRDPTTAWLGQDKKWRVIIGSKIHRRGLAITYTSKDFLKWEKSPEPLHYDDGSGMWECPDFFPVTRFGSNGVETSSFGEPNEILKHVLKISLDDTKHDYYTIGTYDRVKDKFVPDNGFKMDGTAPRYDYGKYYASKTFFDSAKNRRILWGWTNESSSVEDDVEKGWSGIQTIPRKIWLDRSGKQLIQWPVREVERLRTKQVKNLRNKVLKSGSRLEVYGVTAAQADVEVLFKVRDLEKADVIEPSWTDPQLICSKMNVSVKSGLGPFGLMVLASKNLEEYTSVYFRIFKARQNSNKYVVLMCSDQSRSSLKEDNDKTTYGAFVDINPHQPLSLRALIDHSVVESFGGKGRACITSRVYPKLAIGKSSHLFAFNYGYQSVDVLNLNAWSMNSAQIS train_WT_idx003270 train +linoleate OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O MAGTTNHRARGSEDYNVFDDAKTYYASEERHQNRFGSRTRTYSQNSLMKQFERNGLREPYRRGSHDESSLPQGRRFLIQVDPTLESLQAQEDTDGNMQITIEDEGPKVLSLRTAASAGHNRFEVRGTYMLSNLLQELTLAKEYGRKQIVLDEGRLNENPVDRLSRLIRDHFWDGLTRRIDASSIEIAARDPKDWTDDPRPRIYVPAGVPEQYEYYKQVAEERPEIRLDVQQLPEKITPELIRDMNEKPGLLAVETEQVVDPETGRKTLQGLPFVVPGGRFNELYGWDSYMESLGLLVNDRVDLAKSMVLNFCFCIEHYGKILNATRSYYLGRSQPPFLTDMALRVYEKIKHEPDAKEFLRRSILAAIKEYHSVWTCEPRLDPVTGLSRYRPEGLGVPPETEAGHFVHILEPYVKKHNMEFKEFVRAYNYGEIKEPELDDYFMHDRAVRESGHDTTYRFEGICADLATIDLNSLLFKYETDIARTIRNVFNDKLVIPGEFCDRTPYQPGEVLASAAWDRRAKRRKLTVDKLMWDEEQGVFFDYDTAKRERCNYESSTTFWALWAGIATPKQAADMVKKGLPRFEAYGGLLAGTEKSRGDIGLERPNRQWDYPYGWAPQQMLAWTGLLRYSFTEEAERLAYKWLFMITKAFVDFNGVVVEKYDVTRPADPHRVDAEYGNQGLDFKGVAKEGFGWVNASYVYGLQIVNAHMRRALGTLTPYPTFIKAIEQSLEKELADLP train_WT_idx003271 train +linoleate OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O YYKQVAEERPEIRLDVQQLPEKITPELIRDMNEKPGLLAVETEQVVDPETGRKTLQGLPFVVPGGRFNELYGWDSYMESLGLLVNDRVDLAKSMVLNFCFCIEHYGKILNATRSYYLGRSQPPFLTDMALRVYEKIKHEPDAKEFLRRSILAAIKEYHSVWTCEPRLDPVTGLSRYRPEGLGVPPETEAGHFVHILEPYVKKHNMEFKEFVRAYNYGEIKEPELDDYFMHDRAVRESGHDTTYRFEGICADLATIDLNSLLFKYETDIARTIRNVFNDKLVIPGEFCDRTPYQPGEVLASAAWDRRAKRRKLTVDKLMWDEEQGVFFDYDTAKRERCNYESSTTFWALWAGIATPKQAADMVKKGLPRFEAYGGLLAGTEKSRGDIGLERPNRQWDYPYGWAPQQMLAWTGLLRYSFTEEAERLAYKWLFMITKAFVDFNGVVVEKYDVTRPADPHRVDAEYGNQGLDFKGVAKEGFGWVNASYVYGLQIVNAHMRRVLWRQPH train_WT_idx003272 train +linoleate OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O RSRGSEDYNVFDDAKTYYASEERHQNRFGSRTRTYSQNSLMKQFERNGLREPYRRGSHDESSLPQGRRFLIQVDPTLESLQAQEDTDGNMQITIEDEGPKVLSLRTAASAGHNRFEVRGTYMLSNLLQELTLAKEYGRKQIVLDEGRLNENPVDRLSRLIRDHFWDGLTRRIDASSIEIAARDPKDWTDDPRPRIYVPAGVPEQYEYYKQVAEERPEIRLDVQQLPEKITPELIRDMNEKPGLLAVETEQVVDPETGRKTLQGLPFVVPGGRFNELYGWDSYMESLGLLVNDRVDLAKSMVLNFCFCIEHYGKILNATRSYYLGRSQPPFLTDMALRVYEKIKHEPDAKEFLRRSILAAIKEYHSVWTCEPRLDPVTGLSRYRPEGLGVPPETEAGHFVHILEPYVKKHNMEFKEFVRAYNYGEIKEPELDDYFMHDRAVRESGHDTTYRFEGICADLATIDLNSLLFKYETDIARTIRNVFNDKLVIPGEFCDRTPYQPGEVLASAAWDRRAKRRKLTVDKLMWDEEQGVFFDYDTAKRERCNYESSTTFWALWAGIATPKQAADMVKKGLPRFEAYGGLLAGTEKSRGDIGLERPNRQWDYPYGWAPQQMLAWTGLLRYSFTEEAERLAYKWLFMITKAFVDFNGVVVEKYDVTRPADPHRVDAEYGNQGLDFKGVAKEGFGWVNASYVYGLQIVNAHMRRALGTLTPY train_WT_idx003274 train +(9z,11e)-(13s)-13-hydroperoxyoctadeca-9,11-dienoate O=[N+]([O-])c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 MKKRKILSLIAFLCISFIANAQQKLTSPDNNLVMTFQVDSKGAPTYELTYKNKVVIKPSTLGLELKKEDNTRTDFDWVDRRDLTKLDSKTNLYDGFEVKDTQTATFDETWQPVWGEEKEIRNHYNELAVTLYQPMNDRSIVIRFRLFNDGLGFRYEFPQQKSLNYFVIKEEHSQFGMNGDHIAFWIPGDYDTQEYDYTISRLSEIRGLMKEAITPNSSQTPFSQTGVQTALMMKTDDGLYINLHEAALVDYSCMHLNLDDKNMVFESWLTPDAKGDKGYMQTPCNTPWRTIIVSDDARNILASRITLNLNEPCKIADAASWVKPVKYIGVWWDMITGKGSWAYTDELTSVKLGETDYSKTKPNGKHSANTANVKRYIDFAAAHGFDAVLVEGWNEGWEDWFGNSKDYVFDFVTPYPDFDVKEIHRYAARKGIKMMMHHETSASVRNYERHMDKAYQFMADNGYNSVKSGYVGNIIPRGEHHYGQWMNNHYLYAVKKAADYKIMVNAHEATRPTGICRTYPNLIGNESARGTEYESFGGNKVYHTTILPFTRLVGGPMDYTPGIFETHCNKMNPANNSQVRSTIARQLALYVTMYSPLQMAADIPENYERFMDAFQFIKDVALDWDETNYLEAEPGEYITIARKAKDTDDWYVGCTAGENGHTSKLVFDFLTPGKQYIATVYADAKDADWKENPQAYTIKKGILTNKSKLNLHAANGGGYAISIKEVKDKSEAKGLKRL train_WT_idx003276 train +4-nitrocatechol OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O MKKRKILSLIAFLCISFIANAQQKLTSPDNNLVMTFQVDSKGAPTYELTYKNKVVIKPSTLGLELKKEDNTRTDFDWVDRRDLTKLDSKTNLYDGFEVKDTQTATFDETWQPVWGEEKEIRNHYNELAVTLYQPMNDRSIVIRFRLFNDGLGFRYEFPQQKSLNYFVIKEEHSQFGMNGDHIAFWIPGDYDTQEYDYTISRLSEIRGLMKEAITPNSSQTPFSQTGVQTALMMKTDDGLYINLHEAALVDYSCMHLNLDDKNMVFESWLTPDAKGDKGYMQTPCNTPWRTIIVSDDARNILASRITLNLNEPCKIADAASWVKPVKYIGVWWDMITGKGSWAYTDELTSVKLGETDYSKTKPNGKHSANTANVKRYIDFAAAHGFDAVLVEGWNEGWEDWFGNSKDYVFDFVTPYPDFDVKEIHRYAARKGIKMMMHHETSASVRNYERHMDKAYQFMADNGYNSVKSGYVGNIIPRGEHHYGQWMNNHYLYAVKKAADYKIMVNAHEATRPTGICRTYPNLIGNESARGTEYESFGGNKVYHTTILPFTRLVGGPMDYTPGIFETHCNKMNPANNSQVRSTIARQLALYVTMYSPLQMAADIPENYERFMDAFQFIKDVALDWDETNYLEAEPGEYITIARKAKDTDDWYVGCTAGENGHTSKLVFDFLTPGKQYIATVYADAKDADWKENPQAYTIKKGILTNKSKLNLHAANGGGYAISIKEVKDKSEAKGLKRL train_WT_idx003277 train +3,4-dihydroxyphenylacetate O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO MKKRKILSLIAFLCISFIANAQQKLTSPDNNLVMTFQVDSKGAPTYELTYKNKVVIKPSTLGLELKKEDNTRTDFDWVDRRDLTKLDSKTNLYDGFEVKDTQTATFDETWQPVWGEEKEIRNHYNELAVTLYQPMNDRSIVIRFRLFNDGLGFRYEFPQQKSLNYFVIKEEHSQFGMNGDHIAFWIPGDYDTQEYDYTISRLSEIRGLMKEAITPNSSQTPFSQTGVQTALMMKTDDGLYINLHEAALVDYSCMHLNLDDKNMVFESWLTPDAKGDKGYMQTPCNTPWRTIIVSDDARNILASRITLNLNEPCKIADAASWVKPVKYIGVWWDMITGKGSWAYTDELTSVKLGETDYSKTKPNGKHSANTANVKRYIDFAAAHGFDAVLVEGWNEGWEDWFGNSKDYVFDFVTPYPDFDVKEIHRYAARKGIKMMMHHETSASVRNYERHMDKAYQFMADNGYNSVKSGYVGNIIPRGEHHYGQWMNNHYLYAVKKAADYKIMVNAHEATRPTGICRTYPNLIGNESARGTEYESFGGNKVYHTTILPFTRLVGGPMDYTPGIFETHCNKMNPANNSQVRSTIARQLALYVTMYSPLQMAADIPENYERFMDAFQFIKDVALDWDETNYLEAEPGEYITIARKAKDTDDWYVGCTAGENGHTSKLVFDFLTPGKQYIATVYADAKDADWKENPQAYTIKKGILTNKSKLNLHAANGGGYAISIKEVKDKSEAKGLKRL train_WT_idx003278 train +3-(2,3-dihydroxyphenyl)propanoate O=C[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@H](O)CO MKKRKILSLIAFLCISFIANAQQKLTSPDNNLVMTFQVDSKGAPTYELTYKNKVVIKPSTLGLELKKEDNTRTDFDWVDRRDLTKLDSKTNLYDGFEVKDTQTATFDETWQPVWGEEKEIRNHYNELAVTLYQPMNDRSIVIRFRLFNDGLGFRYEFPQQKSLNYFVIKEEHSQFGMNGDHIAFWIPGDYDTQEYDYTISRLSEIRGLMKEAITPNSSQTPFSQTGVQTALMMKTDDGLYINLHEAALVDYSCMHLNLDDKNMVFESWLTPDAKGDKGYMQTPCNTPWRTIIVSDDARNILASRITLNLNEPCKIADAASWVKPVKYIGVWWDMITGKGSWAYTDELTSVKLGETDYSKTKPNGKHSANTANVKRYIDFAAAHGFDAVLVEGWNEGWEDWFGNSKDYVFDFVTPYPDFDVKEIHRYAARKGIKMMMHHETSASVRNYERHMDKAYQFMADNGYNSVKSGYVGNIIPRGEHHYGQWMNNHYLYAVKKAADYKIMVNAHEATRPTGICRTYPNLIGNESARGTEYESFGGNKVYHTTILPFTRLVGGPMDYTPGIFETHCNKMNPANNSQVRSTIARQLALYVTMYSPLQMAADIPENYERFMDAFQFIKDVALDWDETNYLEAEPGEYITIARKAKDTDDWYVGCTAGENGHTSKLVFDFLTPGKQYIATVYADAKDADWKENPQAYTIKKGILTNKSKLNLHAANGGGYAISIKEVKDKSEAKGLKRL train_WT_idx003279 train +3-(2,3-dihydroxyphenyl)propanoate OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O MKKRKILSLIAFLCISFIANAQQKLTSPDNNLVMTFQVDSKGAPTYELTYKNKVVIKPSTLGLELKKEDNTRTDFDWVDRRDLTKLDSKTNLYDGFEVKDTQTATFDETWQPVWGEEKEIRNHYNELAVTLYQPMNDRSIVIRFRLFNDGLGFRYEFPQQKSLNYFVIKEEHSQFGMNGDHIAFWIPGDYDTQEYDYTISRLSEIRGLMKEAITPNSSQTPFSQTGVQTALMMKTDDGLYINLHEAALVDYSCMHLNLDDKNMVFESWLTPDAKGDKGYMQTPCNTPWRTIIVSDDARNILASRITLNLNEPCKIADAASWVKPVKYIGVWWDMITGKGSWAYTDELTSVKLGETDYSKTKPNGKHSANTANVKRYIDFAAAHGFDAVLVEGWNEGWEDWFGNSKDYVFDFVTPYPDFDVKEIHRYAARKGIKMMMHHETSASVRNYERHMDKAYQFMADNGYNSVKSGYVGNIIPRGEHHYGQWMNNHYLYAVKKAADYKIMVNAHEATRPTGICRTYPNLIGNESARGTEYESFGGNKVYHTTILPFTRLVGGPMDYTPGIFETHCNKMNPANNSQVRSTIARQLALYVTMYSPLQMAADIPENYERFMDAFQFIKDVALDWDETNYLEAEPGEYITIARKAKDTDDWYVGCTAGENGHTSKLVFDFLTPGKQYIATVYADAKDADWKENPQAYTIKKGILTNKSKLNLHAANGGGYAISIKEVKDKSEAKGLKRL train_WT_idx003280 train +fe2+ NC(CO)(CO)CO MKKRKILSLIAFLCISFIANAQQKLTSPDNNLVMTFQVDSKGAPTYELTYKNKVVIKPSTLGLELKKEDNTRTDFDWVDRRDLTKLDSKTNLYDGFEVKDTQTATFDETWQPVWGEEKEIRNHYNELAVTLYQPMNDRSIVIRFRLFNDGLGFRYEFPQQKSLNYFVIKEEHSQFGMNGDHIAFWIPGDYDTQEYDYTISRLSEIRGLMKEAITPNSSQTPFSQTGVQTALMMKTDDGLYINLHEAALVDYSCMHLNLDDKNMVFESWLTPDAKGDKGYMQTPCNTPWRTIIVSDDARNILASRITLNLNEPCKIADAASWVKPVKYIGVWWDMITGKGSWAYTDELTSVKLGETDYSKTKPNGKHSANTANVKRYIDFAAAHGFDAVLVEGWNEGWEDWFGNSKDYVFDFVTPYPDFDVKEIHRYAARKGIKMMMHHETSASVRNYERHMDKAYQFMADNGYNSVKSGYVGNIIPRGEHHYGQWMNNHYLYAVKKAADYKIMVNAHEATRPTGICRTYPNLIGNESARGTEYESFGGNKVYHTTILPFTRLVGGPMDYTPGIFETHCNKMNPANNSQVRSTIARQLALYVTMYSPLQMAADIPENYERFMDAFQFIKDVALDWDETNYLEAEPGEYITIARKAKDTDDWYVGCTAGENGHTSKLVFDFLTPGKQYIATVYADAKDADWKENPQAYTIKKGILTNKSKLNLHAANGGGYAISIKEVKDKSEAKGLKRL train_WT_idx003283 train +catechol O=[N+]([O-])c1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1 MLRPVETPTREIKKLDGLWAFSLDRENCGIDQRWWESALQESRAIAVPGSFNDQFADADIRNYAGNVWYQREVFIPKGWAGQRIVLRFDAVTHYGKVWVNNQEVMEHQGGYTPFEADVTPYVIAGKSVRITVCVNNELNWQTIPPGMVITDENGKKKQSYFHDFFNYAGIHRSVMLYTTPNTWVDDITVVTHVAQDCNHASVDWQVVANGDVSVELRDADQQVVATGQGTSGTLQVVNPHLWQPGEGYLYELCVTAKSQTECDIYPLRVGIRSVAVKGEQFLINHKPFYFTGFGRHEDADLRGKGFDNVLMVHDHALMDWIGANSYRTSHYPYAEEMLDWADEHGIVVIDETAAVGFNLSLGIGFEAGNKPKELYSEEAVNGETQQAHLQAIKELIARDKNHPSVVMWSIANEPDTRPQGAREYFAPLAEATRKLDPTRPITCVNVMFCDAHTDTISDLFDVLCLNRYYGWYVQSGDLETAEKVLEKELLAWQEKLHQPIIITEYGVDTLAGLHSMYTDMWSEEYQCAWLDMYHRVFDRVSAVVGEQVWNFADFATSQGILRVGGNKKGIFTRDRKPKSAAFLLQKRWTGMNFGEKPQQGGKQ train_WT_idx003284 train +l-cysteine O=[N+]([O-])c1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1 MKVVNVPSNGREKFKKNWKFCVGTGRLGLALQKEYLDHLKLVQEKIGFRYIRGHGLLSDDVGIYREVEIDGEMKPFYNFTYIDRIVDSYLALNIRPFIEFGFMPKALASGDQTVFYWKGNVTPPKDYNKWRDLIVAVVSHFIERYGIEEVRTWLFEVWNEPNLVNFWKDANKQEYFKLYEVTARAVKSVDPHLQVGGPAICGGSDEWITDFLHFCAERRVPVDFVSRHAYTSKAPHKKTFEYYYQELELEPPEDMLEQFKTVRALIRQSPFPHLPLHITEYNTSYSPINPVHDTALNAAYIARILSEGGDYVDSFSYWTFSDVFEEMDVPKALFHGGFGLVALHSIPKPTFHAFTFFNALGDELLYRDGEMIVTRRKDGSIAAVLWNLVMEKGEGLTKEVQLVIPVSFSAVFIKRQIVNEQYGNAWRVWKQMGRPRFPSRQAVETLPSAQPHVMTEQRRATDGVIHLSIVLSKNEVTLIEIEQVRDETSTYVGLDDGEITSYSS train_WT_idx003286 train +l-cysteine O=[N+]([O-])c1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1 MATNLFFNAHHSPVGAFASFTLGFPGKSGGLDLELARPPRQNVFIGVESPHEPGLYHILPFAETAGEDESKRYDIENPDPNPQKPNILIPFAKERIEREFRVATDTWKAGDLTLTIYSPVKAVPDPETASEEELKLALVPAVIVEMTIDNTNGTRTRRAFFGFEGTDPYTSMRRIDDTCPQLRGVGQGRILGIASKDEGVRSALHFSMEDILTATLEENWTFGLGKVGALIADVPAGEKKTYQFAVCFYRGGCVTAGMDASYFYTRFFHNIEEVGLYALEQAEVLKEQAFRSNELIEKEWLSDDQKFMMAHAIRSYYGNTQLLEHEGKPIWVVNEGEYRMMNTFDLTVDQLFFELKMNPWTVKNVLDFYVERYSYEDRVRFPGDETEYPGGISFTHDMGVANTFSRPHYSSYELYGISGCFSHMTHEQLVNWVLCAAVYIEQTKDWAWRDRRLTILEQCLESMVRRDHPDPEKRNGVMGLDSTRTMGGAEITTYDSLDVSLGQARNNLYLAGKCWAAYVALEKLFRDVGKEELAALAREQAEKCAATIVSHVTEDGYIPAVMGEGNDSKIIPAIEGLVFPYFTNCHEALREDGRFGDYIRALRQHLQYVLREGICLFPDGGWKISSTSNNSWLSKIYLCQFIARRILGWEWDEQGKRADAAHVAWLTHPTLSIWSWSDQIIAGEISGSKYYPRGVTSILWLEEGE train_WT_idx003287 train +l-cysteine O=[N+]([O-])c1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1[N+](=O)[O-] MATNLFFNAHHSPVGAFASFTLGFPGKSGGLDLELARPPRQNVFIGVESPHEPGLYHILPFAETAGEDESKRYDIENPDPNPQKPNILIPFAKERIEREFRVATDTWKAGDLTLTIYSPVKAVPDPETASEEELKLALVPAVIVEMTIDNTNGTRTRRAFFGFEGTDPYTSMRRIDDTCPQLRGVGQGRILGIASKDEGVRSALHFSMEDILTATLEENWTFGLGKVGALIADVPAGEKKTYQFAVCFYRGGCVTAGMDASYFYTRFFHNIEEVGLYALEQAEVLKEQAFRSNELIEKEWLSDDQKFMMAHAIRSYYGNTQLLEHEGKPIWVVNEGEYRMMNTFDLTVDQLFFELKMNPWTVKNVLDFYVERYSYEDRVRFPGDETEYPGGISFTHDMGVANTFSRPHYSSYELYGISGCFSHMTHEQLVNWVLCAAVYIEQTKDWAWRDRRLTILEQCLESMVRRDHPDPEKRNGVMGLDSTRTMGGAEITTYDSLDVSLGQARNNLYLAGKCWAAYVALEKLFRDVGKEELAALAREQAEKCAATIVSHVTEDGYIPAVMGEGNDSKIIPAIEGLVFPYFTNCHEALREDGRFGDYIRALRQHLQYVLREGICLFPDGGWKISSTSNNSWLSKIYLCQFIARRILGWEWDEQGKRADAAHVAWLTHPTLSIWSWSDQIIAGEISGSKYYPRGVTSILWLEEGE train_WT_idx003288 train +l-cysteine O=[N+]([O-])c1ccccc1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O MATNLFFNAHHSPVGAFASFTLGFPGKSGGLDLELARPPRQNVFIGVESPHEPGLYHILPFAETAGEDESKRYDIENPDPNPQKPNILIPFAKERIEREFRVATDTWKAGDLTLTIYSPVKAVPDPETASEEELKLALVPAVIVEMTIDNTNGTRTRRAFFGFEGTDPYTSMRRIDDTCPQLRGVGQGRILGIASKDEGVRSALHFSMEDILTATLEENWTFGLGKVGALIADVPAGEKKTYQFAVCFYRGGCVTAGMDASYFYTRFFHNIEEVGLYALEQAEVLKEQAFRSNELIEKEWLSDDQKFMMAHAIRSYYGNTQLLEHEGKPIWVVNEGEYRMMNTFDLTVDQLFFELKMNPWTVKNVLDFYVERYSYEDRVRFPGDETEYPGGISFTHDMGVANTFSRPHYSSYELYGISGCFSHMTHEQLVNWVLCAAVYIEQTKDWAWRDRRLTILEQCLESMVRRDHPDPEKRNGVMGLDSTRTMGGAEITTYDSLDVSLGQARNNLYLAGKCWAAYVALEKLFRDVGKEELAALAREQAEKCAATIVSHVTEDGYIPAVMGEGNDSKIIPAIEGLVFPYFTNCHEALREDGRFGDYIRALRQHLQYVLREGICLFPDGGWKISSTSNNSWLSKIYLCQFIARRILGWEWDEQGKRADAAHVAWLTHPTLSIWSWSDQIIAGEISGSKYYPRGVTSILWLEEGE train_WT_idx003289 train +l-cysteine Cc1cc(=O)oc2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)ccc12 MATNLFFNAHHSPVGAFASFTLGFPGKSGGLDLELARPPRQNVFIGVESPHEPGLYHILPFAETAGEDESKRYDIENPDPNPQKPNILIPFAKERIEREFRVATDTWKAGDLTLTIYSPVKAVPDPETASEEELKLALVPAVIVEMTIDNTNGTRTRRAFFGFEGTDPYTSMRRIDDTCPQLRGVGQGRILGIASKDEGVRSALHFSMEDILTATLEENWTFGLGKVGALIADVPAGEKKTYQFAVCFYRGGCVTAGMDASYFYTRFFHNIEEVGLYALEQAEVLKEQAFRSNELIEKEWLSDDQKFMMAHAIRSYYGNTQLLEHEGKPIWVVNEGEYRMMNTFDLTVDQLFFELKMNPWTVKNVLDFYVERYSYEDRVRFPGDETEYPGGISFTHDMGVANTFSRPHYSSYELYGISGCFSHMTHEQLVNWVLCAAVYIEQTKDWAWRDRRLTILEQCLESMVRRDHPDPEKRNGVMGLDSTRTMGGAEITTYDSLDVSLGQARNNLYLAGKCWAAYVALEKLFRDVGKEELAALAREQAEKCAATIVSHVTEDGYIPAVMGEGNDSKIIPAIEGLVFPYFTNCHEALREDGRFGDYIRALRQHLQYVLREGICLFPDGGWKISSTSNNSWLSKIYLCQFIARRILGWEWDEQGKRADAAHVAWLTHPTLSIWSWSDQIIAGEISGSKYYPRGVTSILWLEEGE train_WT_idx003290 train +l-cysteine O=[N+]([O-])c1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1[N+](=O)[O-] MIKVRVPDFSDKKFSDRWRYCVGTGRLGLALQKEYIETLKYVKENIDFKYIRGHGLLCDDVGIYREDVVGDEVKPFYNFTYIDRIFDSFLEIGIRPFVEIGFMPKKLASGTQTVFYWEGNVTPPKDYEKWSDLVKAVLHHFISRYGIEEVLKWPFEIWNEPNLKEFWKDADEKEYFKLYKVTAKAIKEVNENLKVGGPAICGGADYWIEDFLNFCYEENVPVDFVSRHATTSKQGEYTPHLIYQEIMPSEYMLNEFKTVREIIKNSHFPNLPFHITEYNTSYSPQNPVHDTPFNAAYIARILSEGGDYVDSFSYWTFSDVFEERDVPRSQFHGGFGLVALNMIPKPTFYTFKFFNAMGEEMLYRDEHMLVTRRDDGSVALIAWNEVMDKTENPDEDYEVEIPVRFRDVFIKRQLIDEEHGNPWGTWIHMGRPRYPSKEQVNTLREVAKPEIMTSQPVANDGYLNLKFKLGKNAVVLYELTERIDESSTYIGLDDSKINGY train_WT_idx003291 train +l-cysteine Cc1cc(=O)oc2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)ccc12 MAHSMSRPVAATAAALLALALPQALAQANTSYVDYNIEANPDLYPLCIETIPLSFPDCQNGPLRSHLICDETATPYDRAASLISLFTLDELIANTGNTGLGVSRLGLPAYQVWSEALHGLDRANFSDSGAYNWATSFPQPILTTAALNRTLIHQIASIISTQGRAFNNAGRYGLDVYAPNINTFRHPVWGRGQETPGEDVSLAAVYAYEYITGIQGPDPESNLKLAATAKHYAGYDIENWHNHSRLGNDMNITQQDLSEYYTPQFHVAARDAKVQSVMCAYNAVNGVPACADSYFLQTLLRDTFGFVDHGYVSSDCDAAYNIYNPHGYASSQAAAAAEAILAGTDIDCGTTYQWHLNESITAGDLSRDDIEQGVIRLYTTLVQAGYFDSNTTKANNPYRDLSWSDVLETDAWNISYQAATQGIVLLKNSNNVLPLTEKAYPPSNTTVALIGPWANATTQLLGNYYGNAPYMISPRAAFEEAGYKVNFAEGTGISSTSTSGFAAALSAAQSADVIIYAGGIDNTLEAEALDRESIAWPGNQLDLIQKLASAAGKKPLIVLQMGGGQVDSSSLKNNTKVSALLWGGYPGQSGGFALRDIITGKKNPAGRLVTTQYPASYAEEFPATDMNLRPEGDNPGQTYKWYTGEAVYEFGHGLFYTTFAESSSNTTTKEVKLNIQDILSRTHEELASITQLPVLNFTANIRNTGKLESDYTAMVFANTSDAGPAPYPKKWLVGWDRLGEVKVGETRELRVPVEVGSFARVNEDGDWVLFPGTFELALNLERKVRVKVVLEGEEEVVLKWPGKE train_WT_idx003292 train +fe2+ O=[N+]([O-])c1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1 MAHSMSRPVAATAAALLALALPQALAQANTSYVDYNIEANPDLYPLCIETIPLSFPDCQNGPLRSHLICDETATPYDRAASLISLFTLDELIANTGNTGLGVSRLGLPAYQVWSEALHGLDRANFSDSGAYNWATSFPQPILTTAALNRTLIHQIASIISTQGRAFNNAGRYGLDVYAPNINTFRHPVWGRGQETPGEDVSLAAVYAYEYITGIQGPDPESNLKLAATAKHYAGYDIENWHNHSRLGNDMNITQQDLSEYYTPQFHVAARDAKVQSVMCAYNAVNGVPACADSYFLQTLLRDTFGFVDHGYVSSDCDAAYNIYNPHGYASSQAAAAAEAILAGTDIDCGTTYQWHLNESITAGDLSRDDIEQGVIRLYTTLVQAGYFDSNTTKANNPYRDLSWSDVLETDAWNISYQAATQGIVLLKNSNNVLPLTEKAYPPSNTTVALIGPWANATTQLLGNYYGNAPYMISPRAAFEEAGYKVNFAEGTGISSTSTSGFAAALSAAQSADVIIYAGGIDNTLEAEALDRESIAWPGNQLDLIQKLASAAGKKPLIVLQMGGGQVDSSSLKNNTKVSALLWGGYPGQSGGFALRDIITGKKNPAGRLVTTQYPASYAEEFPATDMNLRPEGDNPGQTYKWYTGEAVYEFGHGLFYTTFAESSSNTTTKEVKLNIQDILSRTHEELASITQLPVLNFTANIRNTGKLESDYTAMVFANTSDAGPAPYPKKWLVGWDRLGEVKVGETRELRVPVEVGSFARVNEDGDWVLFPGTFELALNLERKVRVKVVLEGEEEVVLKWPGKE train_WT_idx003293 train +l-ascorbate O=[N+]([O-])c1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1 MGSSSPLTRRNRAPPSSVSSVYLIFLCFFLYFLNFSNAQSSPVFACDVAANPSLAAYGFCNTVLKIEYRVADLVARLTLQEKIGFLVSKANGVTRLGIPTYEWWSEALHGVSYIGPGTHFSSQVPGATSFPQVILTAASFNVSLFQAIGKVVSTEARAMYNVGLAGLTYWSPNVNIFRDPRWGRGQETPGEDPLLASKYASGYVKGLQETDGGDSNRLKVAACCKHYTAYDVDNWKGVERYSFNAVVTQQDMDDTYQPPFKSCVVDGNVASVMCSYNQVNGKPTCADPDLLSGVIRGEWKLNGYIVSDCDSVDVLYKNQHYTKTPAEAAAISILAGLDLNCGSFLGQHTEEAVKSGLVNEAAIDKAISNNFLTLMRLGFFDGNPKNQIYGGLGPTDVCTSANQELAADAARQGIVLLKNTGCLPLSPKSIKTLAVIGPNANVTKTMIGNYEGTPCKYTTPLQGLAGTVSTTYLPGCSNVACAVADVAGATKLAATADVSVLVIGADQSIEAESRDRVDLHLPGQQQELVIQVAKAAKGPVLLVIMSGGGFDITFAKNDPKIAGILWVGYPGEAGGIAIADIIFGRYNPSGKLPMTWYPQSYVEKVPMTIMNMRPDKASGYPGRTYRFYTGETVYAFGDGLSYTKFSHTLVKAPSLVSLGLEENHVCRSSECQSLDAIGPHCENAVSGGGSAFEVHIKVRNGGDREGIHTVFLFTTPPAIHGSPRKHLVGFEKIRLGKREEAVVRFKVEICKDLSVVDEIGKRKIGLGKHLLHVGDLKHSLSIRI train_WT_idx003294 train +quercetin OC1OC[C@@H](O[C@@H]2OC[C@@H](O[C@@H]3OC[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O MVNNAALLAALSALLPTALAQNNQTYANYSAQGQPDLYPETLATLTLSFPDCEHGPLKNNLVCDSSAGYVERAQALISLFTLEELILNTQNSGPGVPRLGLPNYQVWNEALHGLDRANFATKGGQFEWATSFPMPILTTAALNRTLIHQIADIISTQARAFSNSGRYGLDVYAPNVNGFRSPLWGRGQETPGEDAFFLSSAYTYEYITGIQGGVDPEHLKVAATVKHFAGYDLENWNNQSRLGFDAIITQQDLSEYYTPQFLAAARYAKSRSLMCAYNSVNGVPSCANSFFLQTLLRESWGFPEWGYVSSDCDAVYNVFNPHDYASNQSSAAASSLRAGTDIDCGQTYPWHLNESFVAGEVSRGEIERSVTRLYANLVRLGYFDKKNQYRSLGWKDVVKTDAWNISYEAAVEGIVLLKNDGTLPLSKKVRSIALIGPWANATTQMQGNYYGPAPYLISPLEAAKKAGYHVNFELGTEIAGNSTTGFAKAIAAAKKSDAIIYLGGIDNTIEQEGADRTDIAWPGNQLDLIKQLSEVGKPLVVLQMGGGQVDSSSLKSNKKVNSLVWGGYPGQSGGVALFDILSGKRAPAGRLVTTQYPAEYVHQFPQNDMNLRPDGKSNPGQTYIWYTGKPVYEFGSGLFYTTFKETLASHPKSLKFNTSSILSAPHPGYTYSEQIPVFTFEANIKNSGKTESPYTAMLFVRTSNAGPAPYPNKWLVGFDRLADIKPGHSSKLSIPIPVSALARVDSHGNRIVYPGKYELALNTDESVKLEFELVGEEVTIENWPLEEQQIKDATPDA train_WT_idx003298 train +quercetin O=[N+]([O-])c1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1 MNIQNPVLKGFNPDPSIVRAGDDYYIATSTFEWFPGVQIHHSKDLVHWHLVAHPLSTTEFLDMKGNPDSGGIWAPDLSYADGKFWLIYTDVKVVDGMWKDCHNYLTTAEDIKGPWSKPILLNGAGFDASLFHDPSGKKYLVNMYWDQRVYHHNFYGIALQEYSVAEEKLIGKPEIIYKGTDIAYTEGPHLYYINDMYYLMTAEGGTTYQHSETIARSKTIHGPYEIQPDYPLLSAWKEVHNPLQKCGHASLVETQNGQWYLAHLTGRPLPAPAGFPSREREQHAFCPLGRETAIQKIEWQDGWPVVVGGQQGSLEVEAPDLPQQEWAPTYEERDDFDKDTLNINFQTLRIPFSEHLGSLTARPGFLRLYGRESLQSKFTQAHIARRWQSFNFDAGTSVEFSPNSFQQMAGLTCYYNTENWSSIHVTWNEEKGRIIDLVTADNGTFSMPLAGAEIPIPDEVKTVHFKVSVRGRIYQYAYSFDGETFHTLPIELPSWKLSDDYVRGGGFFTGAFVGINAIDITGTALPADFDYFTYKELD train_WT_idx003301 train +quercetin OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]3O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O MARKDVASMFAAALFIGAFAAVPTSVQSIGVCYGVIGNNLPSRSDVVQLYRSKGINGMRIYFADGQALSALRNSGIGLILDIGNDQLANIAASTSNAASWVQNNVRPYYPAVNIKYIAAGNEVQGGATQSILPAMRNLNAALSAAGLGAIKVSTSIRFDEVANSFPPSAGVFKNAYMTDVARLLASTGAPLLANVYPYFAYRDNPGSISLNYATFQPGTTVRDQNNGLTYTSLFDAMVDAVYAALEKAGAPAVKVVVSESGWPSAGGFAASAGNARTYNQGLINHVGGGTPKKREALETYIFAMFNENQKTGDATERSFGLFNPDKSPAYNIQF train_WT_idx003302 train +quercetin OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]3O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O MARKGVDVAVALVLVALAAFPAVHSIGVCNGVLGNNLPAPSDVVTLYRSKRIDAMRIYEPESKVLTALSGTGIAVLMDVGPALPSLASSPSAAAAWVKANVSSFPGVSFRYIAVRNEVMDSAGQSTILPAMRNVQRALAAAGSPIKVSTSVRFDVFNNTSPPSNGVLADKSGFLRPILNFLARPARPLLANVYPYFAYKGNPRDIQLTFATFVPGSTTVNDNGLTYTNLFDAMVDSIYAALEKAGTPGVKVVISESGWPSDQGFGATAQNARAYNQGLINHVGNGSPKKAGALESYIFAMFNENLKDGDELEKNFGLFKPNMSPAYAITF train_WT_idx003303 train +quercetin C[C@@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@H](O)[C@H](O)[C@H]1O MALSISQVAFEHHRTALGIGETQPRVSWRFDGNVSDWEQRAYEIEVKRAGHDADVFRSESSDSVLVPWPSSPLQSGEEATVRVRSFGSDGQHDTPWSDAVTVEPGLLTPDDWHDAVVIASDRPTEVDATHRPIQFRKEFSVDDSYVSARLYITALGLYEARINDQRVGDHVMAPGWQSYQYRHEYNTYDVTDLLKQGPNAIGVTVGEGWYSGRIGYDGGKRNIYGDTLGLLSLLVVTKSDGSKLYIPSDSSWKSSTGPIISSEIYDGEEYDSRLEQKGWSQVGFNSTGWLGTHELSFPKERLASPDGPPVRRVAEHKLANVFSSASGKTVLDFGQNLVGWLRIRVKGPKGQTIRFVHTEVMENGEVATRPLRQAKATDHFTLSGEGVQEWEPSFTYHGFRYVQVDGWPADTPLDENSVTAIVVHSDMERTGYFECSNPLISKLHENILWSMRGNFFSIPTDCPQRDERLGWTGDIHAFSRTANFIYDTAGFLRAWLKDARSEQLNHSYSLPYVIPNIHGNGETPTSIWGDAIVGVPWQLYESFGDKVMLEEQYGGAKDWVDKGIVRNDVGLWDRSTFQWADWLDPKAPADDPGDATTNKYLVSDAYLLHSTDMLANISTSLSKGEEASNYTEWHAKLTKEFQKAWITSNGTMANETQTGLALPLYFDLFPSAEQAQSAAKRLVNIIKQNDYKVGTGFAGTHLLGHTLSKYGESDAFYSMLRQTEVPSWLYQVVMNGTTTWERWDSMLPNGSINPGQMTSFNHYAVGSVGSWLHEVIGGLSPAEPGWRRINIEVVPGGDLQQASTKFLTPYGMASTKWWLDGQDQSCGGFDFHLVAEVPPNTRATVVLPGKGGEKVDVGSGVHEYHVRCVKL train_WT_idx003304 train +quercetin Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12 MGTQDPGNMGTGVPASEQISCAKEDPQVYCPEETGGTKDVQVTDCKSPEDSRPPKETDCCNPEDSGQLMVSYEGKAMGYQVPPFGWRICLAHEFTEKRKPFQANNVSLSNMIKHIGMGLRYLQWWYRKTHVEKKTPFIDMINSVPLRQIYGCPLGGIGGGTITRGWRGQFCRWQLNPGMYQHRTVIADQFTVCLRREGQTVYQQVLSLERPSVLRSWNWGLCGYFAFYHALYPRAWTVYQLPGQNVTLTCRQITPILPHDYQDSSLPVGVFVWDVENEGDEALDVSIMFSMRNGLGGGDDAPGGLWNEPFCLERSGETVRGLLLHHPTLPNPYTMAVAARVTAATTVTHITAFDPDSTGQQVWQDLLQDGQLDSPTGQSTPTQKGVGIAGAVCVSSKLRPRGQCRLEFSLAWDMPRIMFGAKGQVHYRRYTRFFGQDGDAAPALSHYALCRYAEWEERISAWQSPVLDDRSLPAWYKSALFNELYFLADGGTVWLEVLEDSLPEELGRNMCHLRPTLRDYGRFGYLEGQEYRMYNTYDVHFYASFALIMLWPKLELSLQYDMALATLREDLTRRRYLMSGVMAPVKRRNVIPHDIGDPDDEPWLRVNAYLIHDTADWKDLNLKFVLQVYRDYYLTGDQNFLKDMWPVCLAVMESEMKFDKDHDGLIENGGYADQTYDGWVTTGPSAYCGGLWLAAVAVMVQMAALCGAQDIQDKFSSILSRGQEAYERLLWNGRYYNYDSSSRPQSRSVMSDQCAGQWFLKACGLGEGDTEVFPTQHVVRALQTIFELNVQAFAGGAMGAVNGMQPHGVPDKSSVQSDEVWVGVVYGLAATMIQEGLTWEGFQTAEGCYRTVWERLGLAFQTPEAYCQQRVFRSLAYMRPLSIWAMQLALQQQQHKKASWPKVKQGTGLRTGPMFGPKEAMANLSPE train_WT_idx003305 train +quercetin O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c([N+](=O)[O-])c1 MAQLTLEEKAGLCSGESFWRTKAIDRLGIPSIMMTDGPHGLRKQAGEADHLGLNESIPATCFPTAAGLASSWDRELVRKVGEALGKESQAENVSILLGPGANIKRSPLCGRNFEYFSEDPYLTGELAAAHIAGVQSQGVGTSLKHFAVNNQEHRRMTTDAVVDERTLREIYLTGFEIAVKKSQPWTVMSAYNRMNGTYCSENETLLTRILKEEWGHEGIVVSDWGAVNEAAASVAAGMELEMPSSHGIGQRKIVAAVESGELSVEALDRAVTRLLTVIFKAVDSRKTDATYDKEAHHLLAREIARESMVLLKNEGNLLPLAKTGKLAIIGAMAEQVRYQGGGSSHIKPTKLDSIRDEIEKSARSAEIRYSKGYLLESDESDESLLNEAKQAAADSDVAVLFVGLPDRYESEGYDRTHLNLPANHIELIERIASVQPNVVVILSNGSPVVMPWLGHAKAVLEAYLGGQAAGGAIADLLFGDANPSGKLAETFPHSLKHNPSHPFYPGEGDRTEYREGIFVGYRYFDAKDIEPLFPFGHGLSYTAFSYSGLKLDKSEMTDRDIVQVRVNVKNTGGRFGKETVQLYVHSRNSSVIRPEKELKGFAKVSLNPEEEQTVTFALDKRSFAYYNAELKEWHAETGEYEILIGSSSRDIALRTALTVQSTTEIVPTFHRNTTLGELMENPATLPILAHLQSMAPQQQAQSDSVSPDMMMAMMRYMPLRALLPFTGGAMTEETLGMLLEQFNQAVRGEKNQPHASEGSSAAFNEYSTLGDLLAHEAAVAVLEKHLPGISTNPMISMGKGLTLKQLAGIPQANIPEELISTIVTDLSVVRG train_WT_idx003306 train +quercetin CC(O)=NC1C(Oc2ccc([N+](=O)[O-])cc2)OC(CO)C(O)C1O MISKCTFSATVFSLFSLCWGAPSSPVLEAPHTIPLPAAMRVQTGESGFSLKNGVRLPEKNPLSRQAERIFRDNGINTALVKNNADIIFTEDASLGREGYRLAVTPDSISIASGSVNGTLYALQSLVQSIAADKNGAPALPRMDVKDQPRFSWRGLMVDSCRHMMPVRDIKKVLDLMERYKFNTLHWHLTDDQGWRLPIAKYPRLTTVGGARAQSPVIGNRNKGDGIPYSGHYTADEIRDVVRYARDRGITVIPEVEMPGHASAAIAAYPELGNTDIPGYEPRVQETWGVHSYTFSPTEKTFRFLEDVIDEICALFPDSPYIHIGGDEAPKNQWKQSPTAQRVMKDNGLANEHELQSYFIRRVEKMINNRGKRLIGWDEIQEGGLSPTATMMVWRSQMPHIAAQALAQGNDIVMTPNSHLYFDYDQGPGKPAAPEYETINNNQLTWQHVYGLEPVPQGTPREREKQVLGCQANIWTEYIPNLPKWEYHVFPRALALAEVAWTPQELKNEKDFRKRLDRQLPFLDARGVNYKRPDNGAPAQPKAVITRERR train_WT_idx003307 train +quercetin O=[N+]([O-])c1ccc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)cc1 MFSRRNLLALGLAATVSAGPCDIYEAGDTPCVAAHSTTRALYSSFSGALYQLQRGSDDTTTTISPLTAGGIADASAQDTFCANTTCLITIIYDQSGNGNHLTQAPPGGFDGPDTDGYDNLASAIGAPVTLNGQKAYGVFMSPGTGYRNNEATGTATGDEAEGMYAVLDGTHYNDACCFDYGNAETSSTDTGAGHMEAIYLGNSTTWGYGAGDGPWIMVDMENNLFSGADEGYNSGDPSISYRFVTAAVKGGADKWAIRGANAASGSLSTYYSGARPDYSGYNPMSKEGAIILGIGGDNSNGAQGTFYEGVMTSGYPSDDTENSVQENIVAAKYVVGSLVSGPSFTSGEVVSLRVTTPGYTTRYIAHTDTTVNTQVVDDDSSTTLKEEASWTVVTGLANSQCFSFESVDTPGSYIRHYNFELLLNANDGTKQFHEDATFCPQAALNGEGTSLRSWSYPTRYFRHYENVLYAASNGGVQTFDSKTSFNNDVSFEIETAFAS train_WT_idx003308 train +o2 O=[N+]([O-])c1ccc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)cc1 MVAFSALSGVSALSLLLCLVQHAHGVSLKVSTQGGNSSSPILYGFMFEDINHSGDGGIYGQLLQNPGLQGTTPNLTAWAAVGDATIAIDGDSPLTSAIPSTIKLDVADDATGAVGLTNEGYWGIPVDGSEFQSSFWIKGDYSGDITVRLVGNYTGTEYGSATITHTSTADNFTQASVKFPTTKAPDGNVLYELTVDGSVAAGSSLNFGYLTLFGETYKSRENGLKPQLANVLADMKGSFLRFPGGNNLEGNSAENRWKWNETIGDLWDRPGREGTWTYYNTDGLGLHEYFYWCEDLGLVPVLGVWDGFALESGGNTPITGDALTPYIDDVLNELEYILGDTSTTYGAWRAANGQEEPWNLTMVEIGNEDMLGGGCESYAERFTAFYDAIHAAYPDLILIASTSEADCLPESMPEGSWVDYHDYSTPDGLVGQFNYFDNLDRSVPYFIGEYSRWEIDWPNMKGSVSEAVFMIGFERNSDVVKMAAYAPLLQLVNSTQWTPDLIGYTQSPDDIFLSTSYYVQEMFSRNRGDTIKEVTSDSDFGPLYWVASSAGDSYYVKLANYGSETQDLTVSIPGTSTGKLTVLADNDPDAYNSDTQTLVTPSESTVQASNGTFTFSLPAWAVAVLAAN train_WT_idx003309 train +arachidonate O=[N+]([O-])c1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1 MDMESWKLLRSVCVLSFLLGSCFVYQSLRVVDAQEDPKPAVTLQVDASNGGGRPIPETLFGIFFEEINHAGAGGLWAELVSNRGFEAGGQNTPSNIWPWSIVGDHSSIYVATDRSSCFERNKIALRMDVLCDSKGCPSGGVGVYNPGYWGMNIEEGKKYKVALYVRSTGDIDLSVSLTSSNGSRTLASEKIIASASDVSKWIKKEVLLEAKATDPSARLQLTTTKKGSIWIDQVSAMPVDTHKGHGFRNDLFQMMADIKPRFIRFPGGCFVEGEWLSNAFRWKETVGPWEERPGHFGDVWKYWTDDGLGHFEFFQMAEDIGAAPIWVFNNGISHNDEVETASIMPFVQEALDGIEFARGDANSTWGSVRAKMGRQEPFELKYVAIGNEDCGKTYYRGNYIVFYDAIKKAYPDIKIISNCDGSSHPLDHPADYYDYHIYTSASNLFSMYHQFDRTSRKGPKAFVSEYAVTGKDAGTGSLLASLAEAAFLIGLEKNSDIVEMASYAPLFVNTNDRRWNPDAIVFNSSHLYGTPSYWVQRFFAESSGATLLTSTLKGNSTSLVASAISWKNNGKDYIRIKAVNFGANSENMQVLVTGLDPNVMRVSGSKKTVLTSTNVMDENSFSQPEKVVPHESLLELAEEDMTVVLPPHSFSSFDLLKESAKIRMPISDSSSHQKTTTV train_WT_idx003310 train +arachidonate O=C[C@H](O)[C@@H](O)[C@@H](O)CO[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O MKKARMIVDKEYKIGEVDKRIYGSFIEHMGRAVYEGIYEPDHPEADEDGFRKDVQSLIKELQVPIIRYPGGNFLSGYNWEDGVGPVENRPRRLDLAWQTTETNEVGTNEFLSWAKKVNTEVNMAVNLGTRGIDAARNLVEYCNHPKGSYWSDLRRSHGYEQPYGIKTWCLGNEMDGPWQIGHKTADEYGRLAAETAKVMKWVDPSIELVACGSSNSGMPTFIDWEAKVLEHTYEHVDYISLHTYYGNRDNNLPNYLARSMDLDHFIKSVAATCDYVKAKTRSKKTINLSLDEWNVWYHSNEADKKVEPWITARPILEDIYNFEDALLVGSLLITMLQHADRVKIACLAQLVNVIAPIMTEKGGEAWRQPIFYPYMHASVYGRGESLKPLISSPKYDCSDFTDVPYVDAAVVYSEEEETLTIFAVNKAEDQMETEISLRGFESYQIAEHIVLEHQDIKATNQHNRKNVVPHSNGSSSVSENGLTAHFTPLSWNVIRLKKQS train_WT_idx003311 train +arachidonate OC[C@@H]1O[C@@H](OC[C@@H]2O[C@@H](OC[C@@H]3OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O MKKARMIVDKEYKIGEVDKRIYGSFIEHMGRAVYEGIYEPDHPEADEDGFRKDVQSLIKELQVPIIRYPGGNFLSGYNWEDGVGPVENRPRRLDLAWQTTETNEVGTNEFLSWAKKVNTEVNMAVNLGTRGIDAARNLVEYCNHPKGSYWSDLRRSHGYEQPYGIKTWCLGNEMDGPWQIGHKTADEYGRLAAETAKVMKWVDPSIELVACGSSNSGMPTFIDWEAKVLEHTYEHVDYISLHTYYGNRDNNLPNYLARSMDLDHFIKSVAATCDYVKAKTRSKKTINLSLDEWNVWYHSNEADKKVEPWITARPILEDIYNFEDALLVGSLLITMLQHADRVKIACLAQLVNVIAPIMTEKGGEAWRQPIFYPYMHASVYGRGESLKPLISSPKYDCSDFTDVPYVDAAVVYSEEEETLTIFAVNKAEDQMETEISLRGFESYQIAEHIVLEHQDIKATNQHNRKNVVPHSNGSSSVSENGLTAHFTPLSWNVIRLKKQS train_WT_idx003312 train +arachidonate O=[N+]([O-])c1ccc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)cc1 MGSKEMPRRTRTILCFLLLFCVSCKCLASEFEITQVASLGVDSSPHLARKIPDTLFGIFFEEINHAGAGGIWAELVSNRGFEAGGPHTPSNINPWSIIGDDSSIFVGTDRTSCFSRNKVALRMEVLCDNCPVGGVGIYNPGFWGMNIEDGKTYNLVMHVKSPETIEMTVSLTSSDGLQVLASAAIRVPGGSNWIKLDQKLVAKGTDRTSRLQITARTKGVVWLDQVSLMPSDTYKGHGFRTELISMLLDLKPRFLRFPGGCFVEGSWLRNAFRWRDSIGPWEERPGHYGDVWNYWTDDGLGYYEFLQLAEDLGAAPVWVFNNGISHHDEVDTTAIAPFVKDILDSLEFARGSAESTWGSVRAAMGHPEPFPVKYVAIGNEDCGKENYRGNYLKFYNAIREAYPDIQMISNCDGSSTPLDHPADLYDFHVYTGSSALFSMKNTFDNTSRSGPKAFVSEYAVTGNDAGRGSLLASLAEAAFLTGLEKNSDVVQMASYAPLFINDNDRTWNPDAIVFNSWQQYGTPSYWMQTLFRESSGATVHPISLSSSCSGLLAASAITWHDDENSFLRVKIVNFGPDAVGLTISATGLQGSINAFGSTATVLTSGGVMDENSFANPNKVVPVTVELRDAAEEMQVTLPPHSLTAFDLALAQSRLVADV train_WT_idx003313 train +arachidonate O=[N+]([O-])c1ccc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)cc1 MRNALFLIFISLCSVCKSSAQGYSNPVIPGFHPDPSVCKAGDDYYLVNSSFQYFPGVPLFHSKDLVHWEQIGNCLTRPSQLDLTNANSGSGIFAPTIRYNDGVFYMITTNVSGKGNFLVHTTDPRSEWSEPVWLEQGGIDPSLYFEDGKCFMVSNPDGYINLCEIDPMTGKQLSSSKRIWNGTGGRYAEGPHIYKKDGWYYLLISEGGTELGHKVTIARSRYIDGPYQGNPANPILTHANESGQSSPIQGTGHADLVEGTDGSWWMVCLAYRIMPGTHHTLGRETYLAPVRWDKDAWPVVNSNGTISLKMDVPTLPQQEMKGRPERIDFKEGKLSPEWIHLQNPEAKNYIFTKDGKLRLIATPVTLSDWKSPTFVALRQEHFDMEASAPVVLQKAGVNDEAGISVFMEFHSHYDLFVRQDKDRKRSVGLRYKLGEITHYAKEVSLPTDGEVELVVKSDINYYYFGYKVNGIYHDLGKMNTRYLSTETAGGFTGVVLGLYITSASKDSKAYADFEYFKYKGKPGENK train_WT_idx003315 train +arachidonate O=[N+]([O-])c1ccc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)cc1 ANTKNREPKVSSVFLCFSIFYVTVLLNCNHVYGQTSTVFACDVAKNTNVSSYGFCDNSLSVEDRVSDLVKRLTLQEKIGNLGNSAVEVSRLGIPKYEWWSEALHGVSNIGPGTHFSSLVPGATNFPMPILTAASFNTSLFQAIGSVVSNEARAMYNVGLAGLTYWSPNINIFRDPRWGRGQETPGEDPLLSSKYAAGYVKGLQQTDDGDSDKLKVAACCKHYTAYDVDNWKGVQRYTFDAVVSQQDLDDTFQPPFKSCVIDGNVASVMCSYNKVNGKPTCADPDLLKGVIRGKWKLNGYIVSDCDSVEVLYKDQHYTKTPEEAAAKTILSGLDLDCGSYLGQYTGGAVKQGLVDEASITNAVSNNFATLMRLGFFDGDPSKQPYGNLGPKDVCTPENQELAREAARQGIVLLKNSPRSLPLSSKAIKSLAVIGPNANATRVMIGNYEGIPCKYTSPLQGLTAFVPTSYAPGCPDVQCANAQIDDAAKIAASADATIIVVGANLAIEAESLDRVNILLPGQQQQLVNEVANVSKGPVILVIMSGGGMDVSFAKTNDKITSILWVGYPGEAGGAAIADVIFGSYNPSGRLPMTWYPQSYVEKVPMTNMNMRADPATGYPGRTYRFYKGETVFSFGDGMSFGTVEHKIVKAPQLVSVPLAEDHECRSLECKSLDVADKHCQNLAFDIHLSVKNMGKMSSSHSVLLFFTPPNVHNAPQKHLLGFEKVQLAGKSEGMVRFKVDVCNDLSVVDELGNRKVPLGDHMLHVGNLKHSLSVRI train_WT_idx003316 train +arachidonate OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](O[C@@H]4[C@@H](O)[C@H](O[C@@H]5[C@@H](O)[C@H](O[C@@H]6[C@@H](O)[C@H](O[C@@H]7[C@@H](O)[C@H](O)O[C@H](CO)[C@H]7O)O[C@H](CO)[C@H]6O)O[C@H](CO)[C@H]5O)O[C@H](CO)[C@H]4O)O[C@H](CO)[C@H]3O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O MQLSFILTSSVFILLLEFVKASVISNPFKPNGNLKFKRGGGHNVAWDYDNNVIRGVNLGGWFVLEPYMTPSLFEPFQNGNDQSGVPVDEYHWTQTLGKEAASRILQKHWSTWITEQDFKQISNLGLNFVRIPIGYWAFQLLDNDPYVQGQVQYLEKALGWARKNNIRVWIDLHGAPGSQNGFDNSGLRDSYNFQNGDNTQVTLNVLNTIFKKYGGNEYSDVVIGIELLNEPLGPVLNMDKLKQFFLDGYNSLRQTGSVTPVIIHDAFQVFGYWNNFLTVAEGQWNVVVDHHHYQVFSGGELSRNINDHISVACNWGWDAKKESHWNVAGEWSAALTDCAKWLNGVNRGARYEGAYDNAPYIGSCQPMLDISQWSDEHKTDTRRYIEAQLDAFEYTGGWVFWSWKTENAPEWSFQTLTYNGLFPQPVTDRQFPNQCGFH train_WT_idx003317 train +arachidonate OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]3O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O MQLSFILTSSVFILLLEFVKASVISNPFKPNGNLKFKRGGGHNVAWDYDNNVIRGVNLGGWFVLEPYMTPSLFEPFQNGNDQSGVPVDEYHWTQTLGKEAASRILQKHWSTWITEQDFKQISNLGLNFVRIPIGYWAFQLLDNDPYVQGQVQYLEKALGWARKNNIRVWIDLHGAPGSQNGFDNSGLRDSYNFQNGDNTQVTLNVLNTIFKKYGGNEYSDVVIGIELLNEPLGPVLNMDKLKQFFLDGYNSLRQTGSVTPVIIHDAFQVFGYWNNFLTVAEGQWNVVVDHHHYQVFSGGELSRNINDHISVACNWGWDAKKESHWNVAGEWSAALTDCAKWLNGVNRGARYEGAYDNAPYIGSCQPMLDISQWSDEHKTDTRRYIEAQLDAFEYTGGWVFWSWKTENAPEWSFQTLTYNGLFPQPVTDRQFPNQCGFH train_WT_idx003318 train +benzene-1,2,4-triol OCC1OC(OCC2OC(OCC3OC(O)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O MQLSFILTSSVFILLLEFVKASVISNPFKPNGNLKFKRGGGHNVAWDYDNNVIRGVNLGGWFVLEPYMTPSLFEPFQNGNDQSGVPVDEYHWTQTLGKEAASRILQKHWSTWITEQDFKQISNLGLNFVRIPIGYWAFQLLDNDPYVQGQVQYLEKALGWARKNNIRVWIDLHGAPGSQNGFDNSGLRDSYNFQNGDNTQVTLNVLNTIFKKYGGNEYSDVVIGIELLNEPLGPVLNMDKLKQFFLDGYNSLRQTGSVTPVIIHDAFQVFGYWNNFLTVAEGQWNVVVDHHHYQVFSGGELSRNINDHISVACNWGWDAKKESHWNVAGEWSAALTDCAKWLNGVNRGARYEGAYDNAPYIGSCQPMLDISQWSDEHKTDTRRYIEAQLDAFEYTGGWVFWSWKTENAPEWSFQTLTYNGLFPQPVTDRQFPNQCGFH train_WT_idx003319 train +3-bromogentisate O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 MQLSFILTSSVFILLLEFVKASVISNPFKPNGNLKFKRGGGHNVAWDYDNNVIRGVNLGGWFVLEPYMTPSLFEPFQNGNDQSGVPVDEYHWTQTLGKEAASRILQKHWSTWITEQDFKQISNLGLNFVRIPIGYWAFQLLDNDPYVQGQVQYLEKALGWARKNNIRVWIDLHGAPGSQNGFDNSGLRDSYNFQNGDNTQVTLNVLNTIFKKYGGNEYSDVVIGIELLNEPLGPVLNMDKLKQFFLDGYNSLRQTGSVTPVIIHDAFQVFGYWNNFLTVAEGQWNVVVDHHHYQVFSGGELSRNINDHISVACNWGWDAKKESHWNVAGEWSAALTDCAKWLNGVNRGARYEGAYDNAPYIGSCQPMLDISQWSDEHKTDTRRYIEAQLDAFEYTGGWVFWSWKTENAPEWSFQTLTYNGLFPQPVTDRQFPNQCGFH train_WT_idx003321 train +2,5-dihydroxybenzoate O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O MQKHWWHKATVYQIYPKSFMDTNGDGIGDLKGITSKLDYLQKLGVMAIWLSPVYDSPMDDNGYDIANYEAITDIFGNMADMDNLLTQAKMRGIKIIMDLVVNHTSDEHAWFIEAREHPDSSERDYYIWCDQPNDLESIFGGSAWQYDDKSDQYYLHFFSKKQPDLNWENANLRQKIYDMMNFWIDKGIGGFRMDVIDMIGKIPAQHIVSNGPKLHAYLKEMNAASFGQHDLLTVGETWGATPEIAKQYSNPVNHELSMVFQFEHIGLQHKPEAPKWDYVKELNVPALKTIFNKWQTELELGQGWNSLFWNNHDLPRVLSIWGNTGKYREKSAKALAILLHLMRGTPYIYQGEEIGMTNYPFKDLNELDDIESLNYAKEAFTNGKSMETIMDSIRMIGRDNARTPMQWDASQNAGFSTADKTWLPVNPNYKDINVQAALKNSNSIFYTYQQLIQLRKENDWLVDADFELLPTADKVFAYLRKVREERYLIVVNVSDQEEVLEIDVDKQETLISNTNESAALANHKLQPWDAFCIKIN train_WT_idx003322 train +3-bromogentisate OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](OC[C@H]4OC(O)[C@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O MQKHWWHKATVYQIYPKSFMDTNGDGIGDLKGITSKLDYLQKLGVMAIWLSPVYDSPMDDNGYDIANYEAITDIFGNMADMDNLLTQAKMRGIKIIMDLVVNHTSDEHAWFIEAREHPDSSERDYYIWCDQPNDLESIFGGSAWQYDDKSDQYYLHFFSKKQPDLNWENANLRQKIYDMMNFWIDKGIGGFRMDVIDMIGKIPAQHIVSNGPKLHAYLKEMNAASFGQHDLLTVGETWGATPEIAKQYSNPVNHELSMVFQFEHIGLQHKPEAPKWDYVKELNVPALKTIFNKWQTELELGQGWNSLFWNNHDLPRVLSIWGNTGKYREKSAKALAILLHLMRGTPYIYQGEEIGMTNYPFKDLNELDDIESLNYAKEAFTNGKSMETIMDSIRMIGRDNARTPMQWDASQNAGFSTADKTWLPVNPNYKDINVQAALKNSNSIFYTYQQLIQLRKENDWLVDADFELLPTADKVFAYLRKVREERYLIVVNVSDQEEVLEIDVDKQETLISNTNESAALANHKLQPWDAFCIKIN train_WT_idx003323 train +3-isopropylgentisate O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O MQKHWWHKATVYQIYPKSFMDTNGDGIGDLKGITSKLDYLQKLGVMAIWLSPVYDSPMDDNGYDIANYEAITDIFGNMADMDNLLTQAKMRGIKIIMDLVVNHTSDEHAWFIEAREHPDSSERDYYIWCDQPNDLESIFGGSAWQYDDKSDQYYLHFFSKKQPDLNWENANLRQKIYDMMNFWIDKGIGGFRMDVIDMIGKIPAQHIVSNGPKLHAYLKEMNAASFGQHDLLTVGETWGATPEIAKQYSNPVNHELSMVFQFEHIGLQHKPEAPKWDYVKELNVPALKTIFNKWQTELELGQGWNSLFWNNHDLPRVLSIWGNTGKYREKSAKALAILLHLMRGTPYIYQGEEIGMTNYPFKDLNELDDIESLNYAKEAFTNGKSMETIMDSIRMIGRDNARTPMQWDASQNAGFSTADKTWLPVNPNYKDINVQAALKNSNSIFYTYQQLIQLRKENDWLVDADFELLPTADKVFAYLRKVREERYLIVVNVSDQEEVLEIDVDKQETLISNTNESAALANHKLQPWDAFCIKIN train_WT_idx003324 train +l-tryptophan O=C[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O MQKHWWHKATVYQIYPKSFMDTNGDGIGDLKGITSKLDYLQKLGVMAIWLSPVYDSPMDDNGYDIANYEAITDIFGNMADMDNLLTQAKMRGIKIIMDLVVNHTSDEHAWFIEAREHPDSSERDYYIWCDQPNDLESIFGGSAWQYDDKSDQYYLHFFSKKQPDLNWENANLRQKIYDMMNFWIDKGIGGFRMDVIDMIGKIPAQHIVSNGPKLHAYLKEMNAASFGQHDLLTVGETWGATPEIAKQYSNPVNHELSMVFQFEHIGLQHKPEAPKWDYVKELNVPALKTIFNKWQTELELGQGWNSLFWNNHDLPRVLSIWGNTGKYREKSAKALAILLHLMRGTPYIYQGEEIGMTNYPFKDLNELDDIESLNYAKEAFTNGKSMETIMDSIRMIGRDNARTPMQWDASQNAGFSTADKTWLPVNPNYKDINVQAALKNSNSIFYTYQQLIQLRKENDWLVDADFELLPTADKVFAYLRKVREERYLIVVNVSDQEEVLEIDVDKQETLISNTNESAALANHKLQPWDAFCIKIN train_WT_idx003325 train +l-tryptophan OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O MGNLHKTTFVLLMFCLAALGSADYLKYKDPKQPLGVRIKDLLGRMTLAEKIGQMTQIERENATAEAMSKYFIGSVLSGGGSVPSPQASAAAWQSMVNEMQKGALSTRLGIPMIYGIDAVHGHNNVYKATIFPHNVGLGATRDPMLVKRIGEATALEVRATGIPYAFAPCIAVCRDPRWGRCYESYSEDPKVVQSMTTLISGLQGDVPAGSEGRPYVGGSKKVAACAKHYVGDGGTFMGINENDTIIDAHGLMTIHMPAYYNSIIRGVSTVMTSYSSWNGKKMHANHFLVTDFLKNKLKFRGFVISDWQGIDRITSPPGVNYSYSVEAGVGAGIDMIMVPFAYTEFIDDLTYQVKNNIIPMSRINDAVYRILRVKFTMGLFESPYADPSLVGELGKQEHRDLAREAVRKSLVLLKNGKSASTPLLPLPKKAGKILVAGSHADDLGNQCGGWTITWQGQTGNDKTAGTTILSAIKSTVDPSTEVVFSENPDSAAVDSGKYDYAIVVVGEPPYAETFGDNLNLTIPAPGPSVIQNVCKSVRCVVVLISGRPLVVEPYISAMDAFVAAWLPGSEGQGVADVLFGDYGFSGKLARTWFKSADQLPMNVGDKHYDPLFPFGFGLTTEAKK train_WT_idx003326 train +l-tryptophan OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O MGNLHKTTFVLLMFCLAALGSADYLKYKDPKQPLGVRIKDLLGRMTLAEKIGQMTQIERENATAEAMSKYFIGSVLSGGGSVPSPQASAAAWQSMVNEMQKGALSTRLGIPMIYGIDAVHGHNNVYKATIFPHNVGLGATRDPMLVKRIGEATALEVRATGIPYAFAPCIAVCRDPRWGRCYESYSEDPKVVQSMTTLISGLQGDVPAGSEGRPYVGGSKKVAACAKHYVGDGGTFMGINENDTIIDAHGLMTIHMPAYYNSIIRGVSTVMTSYSSWNGKKMHANHFLVTDFLKNKLKFRGFVISDWQGIDRITSPPGVNYSYSVEAGVGAGIDMIMVPFAYTEFIDDLTYQVKNNIIPMSRINDAVYRILRVKFTMGLFESPYADPSLVGELGKQEHRDLAREAVRKSLVLLKNGKSASTPLLPLPKKAGKILVAGSHADDLGNQCGGWTITWQGQTGNDKTAGTTILSAIKSTVDPSTEVVFSENPDSAAVDSGKYDYAIVVVGEPPYAETFGDNLNLTIPAPGPSVIQNVCKSVRCVVVLISGRPLVVEPYISAMDAFVAAWLPGSEGQGVADVLFGDYGFSGKLARTWFKSADQLPMNVGDKHYDPLFPFGFGLTTEAKK train_WT_idx003327 train +l-tryptophan O=C[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO MGNLHKTTFVLLMFCLAALGSADYLKYKDPKQPLGVRIKDLLGRMTLAEKIGQMTQIERENATAEAMSKYFIGSVLSGGGSVPSPQASAAAWQSMVNEMQKGALSTRLGIPMIYGIDAVHGHNNVYKATIFPHNVGLGATRDPMLVKRIGEATALEVRATGIPYAFAPCIAVCRDPRWGRCYESYSEDPKVVQSMTTLISGLQGDVPAGSEGRPYVGGSKKVAACAKHYVGDGGTFMGINENDTIIDAHGLMTIHMPAYYNSIIRGVSTVMTSYSSWNGKKMHANHFLVTDFLKNKLKFRGFVISDWQGIDRITSPPGVNYSYSVEAGVGAGIDMIMVPFAYTEFIDDLTYQVKNNIIPMSRINDAVYRILRVKFTMGLFESPYADPSLVGELGKQEHRDLAREAVRKSLVLLKNGKSASTPLLPLPKKAGKILVAGSHADDLGNQCGGWTITWQGQTGNDKTAGTTILSAIKSTVDPSTEVVFSENPDSAAVDSGKYDYAIVVVGEPPYAETFGDNLNLTIPAPGPSVIQNVCKSVRCVVVLISGRPLVVEPYISAMDAFVAAWLPGSEGQGVADVLFGDYGFSGKLARTWFKSADQLPMNVGDKHYDPLFPFGFGLTTEAKK train_WT_idx003328 train +l-tryptophan OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O MKKFPEGFLWGVATASYQIEGSPLADGAGMSIWHTFSHTPGNVKNGDTGDVACDHYNRWKEDIEIIEKIGAKAYRFSISWPRILPEGTGKVNQKGLDFYNRIIDTLLEKNITPFITIYHWDLPFSLQLKGGWANRDIADWFAEYSRVLFENFGDRVKHWITLNEPWVVAIVGHLYGVHAPGMKDIYVAFHTVHNLLRAHAKSVKVFRETVKDGKIGIVFNNGYFEPASEREEDIRAARFMHQFNNYPLFLNPIYRGEYPDLVLEFAREYLPRNYEDDMEEIKQEIDFVGLNYYSGHMVKYDPNSPARVSFVERNLPKTAMGWEIVPEGIYWILKGVKEEYNPQEVYITENGAAFDDVVSEGGKVHDQNRIDYLRAHIEQVWRAIQDGVPLKGYFVWSLLDNFEWAEGYSKRFGIVYVDYNTQKRIIKDSGYWYSNVIKNNGLTD train_WT_idx003329 train +l-tryptophan O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 MKKFPEGFLWGVATASYQIEGSPLADGAGMSIWHTFSHTPGNVKNGDTGDVACDHYNRWKEDIEIIEKIGAKAYRFSISWPRILPEGTGKVNQKGLDFYNRIIDTLLEKNITPFITIYHWDLPFSLQLKGGWANRDIADWFAEYSRVLFENFGDRVKHWITLNEPWVVAIVGHLYGVHAPGMKDIYVAFHTVHNLLRAHAKSVKVFRETVKDGKIGIVFNNGYFEPASEREEDIRAARFMHQFNNYPLFLNPIYRGEYPDLVLEFAREYLPRNYEDDMEEIKQEIDFVGLNYYSGHMVKYDPNSPARVSFVERNLPKTAMGWEIVPEGIYWILKGVKEEYNPQEVYITENGAAFDDVVSEGGKVHDQNRIDYLRAHIEQVWRAIQDGVPLKGYFVWSLLDNFEWAEGYSKRFGIVYVDYNTQKRIIKDSGYWYSNVIKNNGLTD train_WT_idx003330 train +l-tryptophan OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)C1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H]1O MFKKHTISLLILFLLASAVLAKPIEAHTVSPVNPNAQQTTKTVMNWLAHLPNRTENRVLSGAFGGYSHDTFSMAEADRIRSATGQSPAIYGCDYARGWLETANIEDSIDVSCNSDLMSYWKNGGIPQISLHLANPAFQSGHFKTPITNDQYKKILDSSTAEGKRLNAMLSKIADGLQELENQGVPVLFRPLHEMNGEWFWWGLTSYNQKDNERISLYKQLYKKIYHYMTDTRGLDHLIWVYSPDANRDFKTDFYPGASYVDIVGLDAYFQDAYSINGYDQLTALNKPFAFTEVGPQTANGSFDYSLFINAIKQRYPKTIYFLAWNDEWSPAVNKGASALYHDSWTLNKGEIWNGDSLTPIVE train_WT_idx003331 train +l-tryptophan OC[C@H]1OC(O[C@H]2[C@H](O)[C@H](O)C(O[C@H]3[C@H](O)[C@H](O)C(O[C@H]4[C@H](O)[C@H](O)C(O[C@H]5[C@H](O)[C@H](O)C(O[C@H]6[C@H](O)[C@H](O)C(O[C@H]7[C@H](O)[C@H](O)C(O[C@H]8[C@H](O)[C@H](O)C(O[C@H]9[C@H](O)[C@H](O)C(O[C@H]%10[C@H](O)[C@H](O)C(O)O[C@@H]%10CO)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@@H](O)[C@@H](O)[C@@H]1O MFKKHTISLLILFLLASAVLAKPIEAHTVSPVNPNAQQTTKTVMNWLAHLPNRTENRVLSGAFGGYSHDTFSMAEADRIRSATGQSPAIYGCDYARGWLETANIEDSIDVSCNSDLMSYWKNGGIPQISLHLANPAFQSGHFKTPITNDQYKKILDSSTAEGKRLNAMLSKIADGLQELENQGVPVLFRPLHEMNGEWFWWGLTSYNQKDNERISLYKQLYKKIYHYMTDTRGLDHLIWVYSPDANRDFKTDFYPGASYVDIVGLDAYFQDAYSINGYDQLTALNKPFAFTEVGPQTANGSFDYSLFINAIKQRYPKTIYFLAWNDEWSPAVNKGASALYHDSWTLNKGEIWNGDSLTPIVE train_WT_idx003332 train +l-tryptophan Cc1cc(=O)oc2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)ccc12 MKLPTLGKCVVRTLMGAVALGAISVNAQTLSSNSTGTNNGFYYTFWKDSGDASMTLLSGGRYQSSWGNSTNNWVGGKGWNPGNNSRVISYSGSYGVDSSQNSYLALYGWTRSPLIEYYVIESYGSYNPASCSGGTDYGSFQSDGATYNVRRCQRVNQPSIDGTQTFYQYFSVRNPKKGFGNISGTITFANHVNFWASKGLNLGNHNYQVLATEGYQSRGSSDITVSEGTSGGGTSSVGGASSSVNSSTGGGSSGGITVRARGANGSEHINLRVGGAVVANWTLGTSFQNYLYSGNASGDIQVQFDNDASGRDVVVDYIIVNGETRQAEDMEHNSAVYANGRCGGGSYSENMHCNGEIGFGYTYDCFSGNCSGGNGGSNSSAGNSSSGNTGGGGSNCSGYVGITFDDGPNSNTATLVNLLRQNNLTPVTWFNQGNNVASNAHLMSQQLSVGEVHNHSYTHPHMTSWTYQQVYDELNRTNQAIQNAGAPKPTLFRPPYGELNSTIQQAAQALGLRVVTWDVDSQDWNGASAAAIANAANQLQNGQVILMHDGSYTNTNSAIAQIATNLRAKGLCPGRIDPNTGRAVAPSSSGGSSSVALSSSSRSSSSAGGNTGGNCQCNWWGTFYPLCQTQTSGWGWENSRSCISTSTCNSQGTGGGGVVCN train_WT_idx003334 train +l-tryptophan O[C@@H]1[C@@H](O)[C@H](O)OC[C@H]1O MFKFKKNFLVGLSAALMSISLFSATASAASTDYWQNWTDGGGIVNAVNGSGGNYSVNWSNTGNFVVGKGWTTGSPFRTINYNAGVWAPNGNGYLTLYGWTRSPLIEYYVVDSWGTYRPTGTYKGTVKSDGGTYDIYTTTRYNAPSIDGDRTTFTQYWSVRQSKRPTGSNATITFTNHVNAWKSHGMNLGSNWAYQVMATEGYQSSGSSNVTVW train_WT_idx003336 train +l-tryptophan O[C@@H]1[C@@H](O)[C@H](O)OC[C@H]1O MTVYKRKSRVLIAVVTLLHVLSHAPTKMLTTDVLLTRCMHLCHFRTSDSVYTNETSEERSMSDRLNITRVMSYDRWTDLVGELEVRELKHVMSHRTYSLCDLSCSTVLDSNSMFSLGKGWQAISSRQGVGATVYGWTRSPSLIEYYVVDSWGSYHPSNTITGTFVTVKCDGGTYDIYTAVRVNAPSIEGTTFTQYWSVRQSATIQLAVIKPLTLQNATITFTFSNHFDAWKTMTSEATHSTEGYFSSGITYEQPHQPHRNTWATSLTSQTKHTARSLPINLDRDKQCSQNESQSAASIYCRATSSTPKYWTTKGQNTNFKRASQGTNSDISSRRNNCIQAKIERHKQVRTHTKHRQIAQNRGRAWHTVRQTQKYRGQKWEK train_WT_idx003337 train +l-tryptophan O=[N+]([O-])c1ccccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O MTKTLPKDFIFGGATAAYQAEGATHTDGKGPVAWDKYLEDNYWYTAEPASDFYHKYPVDLELAEEYGVNGIRISIAWSRIFPTGYGEVNEKGVEFYHKLFAECHKRHVEPFVTLHHFDTPEALHSNGDFLNRENIEHFIDYAAFCFEEFPEVNYWTTFNEIGPIGDGQYLVGKFPPGIKYDLAKVFQSHHNMMVSHARAVKLYKDKGYKGEIGVVHALPTKYPYDPENPADVRAAELEDIIHNKFILDATYLGHYSDKTMEGVNHILAENGGELDLRDEDFQALDAAKDLNDFLGINYYMSDWMQAFDGETEIIHNGKGEKGSSKYQIKGVGRRVAPDYVPRTDWDWIIYPEGLYDQIMRVKNDYPNYKKIYITENGLGYKDEFVDNTVYDDGRIDYVKQHLEVLSDAIADGANVKGYFIWSLMDVFSWSNGYEKRYGLFYVDFDTQERYPKKSAHWYKKLAETQVIE train_WT_idx003338 train +l-tryptophan O=[N+]([O-])c1ccccc1O[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O)[C@H](O)[C@H]1O MTKTLPKDFIFGGATAAYQAEGATHTDGKGPVAWDKYLEDNYWYTAEPASDFYHKYPVDLELAEEYGVNGIRISIAWSRIFPTGYGEVNEKGVEFYHKLFAECHKRHVEPFVTLHHFDTPEALHSNGDFLNRENIEHFIDYAAFCFEEFPEVNYWTTFNEIGPIGDGQYLVGKFPPGIKYDLAKVFQSHHNMMVSHARAVKLYKDKGYKGEIGVVHALPTKYPYDPENPADVRAAELEDIIHNKFILDATYLGHYSDKTMEGVNHILAENGGELDLRDEDFQALDAAKDLNDFLGINYYMSDWMQAFDGETEIIHNGKGEKGSSKYQIKGVGRRVAPDYVPRTDWDWIIYPEGLYDQIMRVKNDYPNYKKIYITENGLGYKDEFVDNTVYDDGRIDYVKQHLEVLSDAIADGANVKGYFIWSLMDVFSWSNGYEKRYGLFYVDFDTQERYPKKSAHWYKKLAETQVIE train_WT_idx003339 train +l-tryptophan O=[N+]([O-])c1ccccc1O[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O)[C@H](O)[C@H]1O MTKTLPEDFIFGGATAAYQAEGATNTDGKGRVAWDTYLEENYWYTAEPASDFYNRYPVDLELSEKFGVNGIRISIAWSRIFPNGYGEVNPKGVEYYHKLFAECHKRHVEPFVTLHHFDTPEVLHKDGDFLNRKTIDYFVDYAEYCFKEFPEVKYWTTFNEIGPIGDGQYLVGKFPPGIKYDFEKVFQSHHNMMVAHARAVKLFKDGGYKGEIGVVHALPTKYPFDPSNPEDVRAAELEDIIHNKFILDATYLGKYSRETMEGVQHILSVNGGKLNITDEDYAILDAAKDLNDFLGINYYMSDWMRGYDGESEITHNATGDKGGSKYQLKGVGQREFDVDVPRTDWDWMIYPQGLYDQIMRVVKDYPNYHKIYITENGLGYKDEFIESEKTVHDDARIDYVRQHLNVIADAIIDGANVKGYFIWSLMDVFSWSNGYEKRYGLFYVDFETQERYPKKSAYWYKELAETKEIK train_WT_idx003340 train +l-tryptophan N=c1nc(O)c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]5[C@@H](O)[C@H](n6cnc7c(O)nc(=N)[nH]c76)O[C@@H]5COP(=O)(O)O[C@H]4[C@H]3O)c2[nH]1 MKKRIFIGSSSEQLTILNEIVDLLGDDVECIPWTDAFALNKSGLDSLIKQTRLADYSILIATKDDLTKQRGESLTKPRDNVVFEFGLFLGAAGPEKCYLIAEEDTDLPTDLDGITVAKFTRNSGQYNSLDKIVESIRTHLVKIAEMSQLGLLPSTALAIGYYNSFIKRVCEEIHGSECVELEGKKIKVKSFRVDVVIPETLDDNGVGNFTTLYNKRYGLSKATTCTNPALLGTRGFPFHFKVDPPDANQESPVDIHLLDIPSTLSTIVESLKLYLPSNQVGQDFDMDYLEMRELENFAKVLKYLIGRNAATKGYVNVLTNVKL train_WT_idx003341 train +l-tryptophan CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MKIGIIGAMEEEVTLLRDKIENRQTISLGGCEIYTGQLNGTEVALLKSGIGKVAAALGATLLLEHCKPDVIINTGSAGGLAPTLKVGDIVVSDEARYHDADVTAFGYEYGQLPGCPAGFKADDKLIAAAEACIAELNLNAVRGLIVSGDAFINGSVGLAKIRHNFPQAIAVEMEATAIAHVCHNFNVPFVVVRAISDVADQQSHLSFDEFLAVAAKQSSLMVESLVQKLAHG train_WT_idx003342 train +l-tryptophan Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O MSDKLPYKVADIGLAAWGRKALDIAENEMPGLMRMRERYSASKPLKGARIAGCLHMTVETAVLIETLVTLGAEVQWSSCNIFSTQDHAAAAIAKAGIPVYAWKGETDEEYLWCIEQTLYFKDGPLNMILDDGGDLTNLIHTKYPQLLPGIRGISEETTTGVHNLYKMMANGILKVPAINVNDSVTKSKFDNLYGCRESLIDGIKRATDVMIAGKVAVVAGYGDVGKGCAQALRGFGARVIITEIDPINALQAAMEGYEVTTMDEACQEGNIFVTTTGCIDIILGRHFEQMKDDAIVCNIGHFDVEIDVKWLNENAVEKVNIKPQVDRYRLKNGRRIILLAEGRLVNLGCAMGHPSFVMSNSFTNQVMAQIELWTHPDKYPVGVHFLPKKLDEAVAEAHLGKLNVKLTKLTEKQAQYLGMSCDGPFKPDHYRY train_WT_idx003343 train +l-tryptophan Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O MSDKLPYKVADIGLAAWGRKALDIAENEMPGLMRMRERYSASKPLKGARIAGCLHMTVETAVLIETLVTLGAEVQWSSCNIFSTQDHAAAAIAKAGIPVYAWKGETDEEYLWCIEQTLYFKDGPLNMILDDGGDLTNLIHTKYPQLLPGIRGISEETTTGVHNLYKMMANGILKVPAINVNDSVTKSKFDNLYGCRESLIDGIKRATDVMIAGKVAVVAGYGDVGKGCAQALRGFGARVIITEIDPINALQAAMEGYEVTTMDEACQEGNIFVTTTGCIDIILGRHFEQMKDDAIVCNIGHFDVEIDVKWLNENAVEKVNIKPQVDRYRLKNGRRIILLAEGRLVNLGCAMGHPSFVMSNSFTNQVMAQIELWTHPDKYPVGVHFLPKKLDEAVAEAHLGKLNVKLTKLTEKQAQYLGMSCDGPFKPDHYRY train_WT_idx003344 train +l-tryptophan CCCCC/C=C\CC1OC1CCCCCCCC(=O)O MGFFADLFKVVYSTWRQYIYTTGALLTLTWKWFTEGNEYFVEHVYPEPECLKNWNHKFVQLKNIRMHYVEEGPADGDVLLMVHGFPEFWYSWRFQLEHFKHTHRCIAIDMRGYNTTDRPSGISDYNLTHLVEDIRQFIEILELKRVTLAAHDWGAIVCWRVAMLHSNLIDRLVICNVPHPFAFFEVYNMSKEQRNKSWYIYLFQSQYIPEIAMRSNKMKMLEAMFRGSKAGIRNSENFTDEDMLAWKHVFSQPGGTTGPLNYYRDLFNAPAIPRKLQIVQPKVLILWGDEDAFLDKKGAELSVQFCRDCRVQMIRGASHWVQQDQPQLVNVYMEQFMNEDSYRPIGEIKTFKSHL train_WT_idx003348 train +l-tryptophan CCCCCC1OC1C/C=C\CCCCCCCC(=O)O MLFESIYIQCLNKFSKYKKFVCHTTCNCPNYKIIGYLLYFLCLCRPINCSLPLSRHDLAFGSFSYYLTMFLYRILVRLLQFYYFVKFSAILFLGFAVKGRSLFEKKQREKPNVLEGWDSRYIKLKKVRLHYVQTGSDDKPLMLFIHGYPEFWYSWRFQLKEFADKYRCVAIDQRGYNLSDKPKHVDNYSIDELTGDIRDVIEGLGYDKAIVVAHDWGGLVAWQFAEQYPEMVDKLICCNIPRPGSFRKRIYTSWSQFRKSWYMFFYQNEKIPEMLCSADDMKMLELCFRAKEIGIQNNKNFTDEDLEAWKYSFSMNGASFKYPINYYRNIFNAKKQQADLVLEMPTLIIWGTADGALDIEAAVDSLNTLKQGTMKKIEGASHWVQQDEPEMVNEHIKKFLNKYQ train_WT_idx003349 train +l-tryptophan CCCCCC1OC1C/C=C\CCCCCCCC(=O)O MGFFADLFKVVYSTWRQYIYTTGALLTLTWKWFTEGNEYFVEHVYPEPECLKNWNHKFVQLKNIRMHYVEEGPADGDVLLMVHGFPEFWYSWRFQLEHFKHTHRCIAIDMRGYNTTDRPSGISDYNLTHLVEDIRQFIEILELKRVTLAAHDWGAIVCWRVAMLHSNLIDRLVICNVPHPFAFFEVYNMSKEQRNKSWYIYLFQSQYIPEIAMRSNKMKMLEAMFRGSKAGIRNSENFTDEDMLAWKHVFSQPGGTTGPLNYYRDLFNAPAIPRKLQIVQPKVLILWGDEDAFLDKKGAELSVQFCRDCRVQMIRGASHWVQQDQPQLVNVYMEQFMNEDSYRPIGEIKTFKSHL train_WT_idx003350 train +l-tryptophan CCCCC/C=C\C/C=C\C=C\C=C\[C@@H]1O[C@H]1CCCC(=O)O MPEIVDTCSLASPASVCRTKHLHLRCSVDFTRRTLTGTAALTVQSQEDNLRSLVLDTKDLTIEKVVINGQEVKYALGERQSYKGSPMEISLPIALSKNQEIVIEISFETSPKSSALQWLTPEQTSGKEHPYLFSQCQAIHCRAILPCQDTPSVKLTYTAEVSVPKELVALMSAIRDGETPDPEDPSRKIYKFIQKVPIPCYLIALVVGALESRQIGPRTLVWSEKEQVEKSAYEFSETESMLKIAEDLGGPYVWGQYDLLVLPPSFPYGGMENPCLTFVTPTLLAGDKSLSNVIAHEISHSWTGNLVTNKTWDHFWLNEGHTVYLERHICGRLFGEKFRHFNALGGWGELQNSVKTFGETHPFTKLVVDLTDIDPDVAYSSVPYEKGFALLFYLEQLLGGPEIFLGFLKAYVEKFSYKSITTDDWKDFLYSYFKDKVDVLNQVDWNAWLYSPGLPPIKPNYDMTLTNACIALSQRWITAKEDDLNSFNATDLKDLSSHQLNEFLAQTLQRAPLPLGHIKRMQEVYNFNAINNSEIRFRWLRLCIQSKWEDAIPLALKMATEQGRMKFTRPLFKDLAAFDKSHDQAVRTYQEHKASMHPVTAMLVGKDLKVD train_WT_idx003351 train +l-tryptophan [Mn+2] MFLLPLPAAARVAVRHLSVKRLWAPGPAAADMTKGLVLGIYSKEKEEDEPQFTSAGENFNKLVSGKLREILNISGPPLKAGKTRTFYGLHEDFPSVVVVGLGKKTAGIDEQENWHEGKENIRAAVAAGCRQIQDLEIPSVEVDPCGDAQAAAEGAVLGLYEYDDLKQKRKVVVSAKLHGSEDQEAWQRGVLFASGQNLARRLMETPANEMTPTKFAEIVEENLKSASIKTDVFIRPKSWIEEQEMGSFLSVAKGSEEPPVFLEIHYKGSPNASEPPLVFVGKGITFDSGGISIKAAANMDLMRADMGGAATICSAIVSAAKLDLPINIVGLAPLCENMPSGKANKPGDVVRARNGKTIQVDNTDAEGRLILADALCYAHTFNPKVIINAATLTGAMDIALGSGATGVFTNSSWLWNKLFEASIETGDRVWRMPLFEHYTRQVIDCQLADVNNIGKYRSAGACTAAAFLKEFVTHPKWAHLDIAGVMTNKDEVPYLRKGMAGRPTRTLIEFLFRFSQDSA train_WT_idx003352 train +l-tryptophan CC(C)C[C@H](N)C(O)=NCC(=O)O MFLLPLPAAARVAVRHLSVKRLWAPGPAAADMTKGLVLGIYSKEKEEDEPQFTSAGENFNKLVSGKLREILNISGPPLKAGKTRTFYGLHEDFPSVVVVGLGKKTAGIDEQENWHEGKENIRAAVAAGCRQIQDLEIPSVEVDPCGDAQAAAEGAVLGLYEYDDLKQKRKVVVSAKLHGSEDQEAWQRGVLFASGQNLARRLMETPANEMTPTKFAEIVEENLKSASIKTDVFIRPKSWIEEQEMGSFLSVAKGSEEPPVFLEIHYKGSPNASEPPLVFVGKGITFDSGGISIKAAANMDLMRADMGGAATICSAIVSAAKLDLPINIVGLAPLCENMPSGKANKPGDVVRARNGKTIQVDNTDAEGRLILADALCYAHTFNPKVIINAATLTGAMDIALGSGATGVFTNSSWLWNKLFEASIETGDRVWRMPLFEHYTRQVIDCQLADVNNIGKYRSAGACTAAAFLKEFVTHPKWAHLDIAGVMTNKDEVPYLRKGMAGRPTRTLIEFLFRFSQDSA train_WT_idx003354 train +l-tryptophan N[C@@H](CO)C(O)=NCC(=O)O MFLLPLPAAARVAVRHLSVKRLWAPGPAAADMTKGLVLGIYSKEKEEDEPQFTSAGENFNKLVSGKLREILNISGPPLKAGKTRTFYGLHEDFPSVVVVGLGKKTAGIDEQENWHEGKENIRAAVAAGCRQIQDLEIPSVEVDPCGDAQAAAEGAVLGLYEYDDLKQKRKVVVSAKLHGSEDQEAWQRGVLFASGQNLARRLMETPANEMTPTKFAEIVEENLKSASIKTDVFIRPKSWIEEQEMGSFLSVAKGSEEPPVFLEIHYKGSPNASEPPLVFVGKGITFDSGGISIKAAANMDLMRADMGGAATICSAIVSAAKLDLPINIVGLAPLCENMPSGKANKPGDVVRARNGKTIQVDNTDAEGRLILADALCYAHTFNPKVIINAATLTGAMDIALGSGATGVFTNSSWLWNKLFEASIETGDRVWRMPLFEHYTRQVIDCQLADVNNIGKYRSAGACTAAAFLKEFVTHPKWAHLDIAGVMTNKDEVPYLRKGMAGRPTRTLIEFLFRFSQDSA train_WT_idx003356 train +l-tryptophan N[C@@H](CS)C(O)=NCC(=O)O MAHTLGLTQPNSTEPHKISFTAKEIDVIEWKGDILVVGVTEKDLAKDGNSKFENPILSKVDAHLSGLLAQVSSEEDFTGKPGQSTVLRLPGLGSKRIALIGLGQSVSSPVAFHSLGEAVATVSKASQSTSAAIVLASSVSDESKLSSVSALASGIVLGLFEDGRYKSESKKPSLKAVDIIGFGTGAEVEKKLKYAEDVSYGVIFGRELINSPANVLTPAVLAEEAAKVASTYSDVFTANILNEEQCKELKMGSYLAVAAASANPPHFIHLVYKPPNGSVKTKLALVGKGLTFDSGGYNIKTGPGCSIELMKFDMGGSAAVLGAAKAIGEIKPPGVEVHFIVAACENMISGTGMRPGDVITASNGKTIEVNNTDAEGRLTLADALVYACNQGVDKIVDLATLTGACVIALGTSMAGIYTPSDELAKEVIAASERSGEKLWRMPLEESYWEMMKSGVADMVNTGGRAGGSITAALFLKQFVSEKVQWMHIDMAGPVWNEKKKSGTGFGVATLVEWVQKNSSS train_WT_idx003357 train +l-tryptophan [Mn+2] MATLRVSSLFASSSSSLHSNPSVFTKYQSSPKWAFSFPVTPLCSKRSKRIVHCIAGDTLGLTRPNESDAPKISIGAKDTAVVQWQGDLLAIGATENDMARDENSKFKNPLLQQLDSELNGLLSAASSEEDFSGKSGQSVNLRFPGGRITLVGLGSSASSPTSYHSLGQAAAAAAKSSQARNIAVALASTDGLSAESKINSASAIATGVVLGSFEDNRFRSESKKSTLESLDILGLGTGPEIERKIKYAEHVCAGVILGRELVNAPANIVTPAVLAEEAKKIASTYSDVISVNILDAEQCKELKMGAYLAVAAAATENPPYFIHLCFKTPTKERKTKLALVGKGLTFDSGGYNLKVGAGSRIELMKNDMGGAAAVLGAAKALGEIRPSRVEVHFIVAACENMISAEGMRPGDIVTASNGKTIEVNNTDAEGRLTLADALIYACNQGVEKIIDLATLTGAIMVALGPSVAGAFTPNDDLAREVVEAAEASGEKLWRMPMEESYWESMKSGSGDMINTGPGNGGAITGALFLKQFVDEKVQWLHLDVAGPVWSDEKKNATGYGVSTLVEWVLRN train_WT_idx003360 train +l-tryptophan CC(C)C[C@H](N=C(O)[C@@H](N)CC(C)C)C(=O)O MATLRVSSLFASSSSSLHSNPSVFTKYQSSPKWAFSFPVTPLCSKRSKRIVHCIAGDTLGLTRPNESDAPKISIGAKDTAVVQWQGDLLAIGATENDMARDENSKFKNPLLQQLDSELNGLLSAASSEEDFSGKSGQSVNLRFPGGRITLVGLGSSASSPTSYHSLGQAAAAAAKSSQARNIAVALASTDGLSAESKINSASAIATGVVLGSFEDNRFRSESKKSTLESLDILGLGTGPEIERKIKYAEHVCAGVILGRELVNAPANIVTPAVLAEEAKKIASTYSDVISVNILDAEQCKELKMGAYLAVAAAATENPPYFIHLCFKTPTKERKTKLALVGKGLTFDSGGYNLKVGAGSRIELMKNDMGGAAAVLGAAKALGEIRPSRVEVHFIVAACENMISAEGMRPGDIVTASNGKTIEVNNTDAEGRLTLADALIYACNQGVEKIIDLATLTGAIMVALGPSVAGAFTPNDDLAREVVEAAEASGEKLWRMPMEESYWESMKSGSGDMINTGPGNGGAITGALFLKQFVDEKVQWLHLDVAGPVWSDEKKNATGYGVSTLVEWVLRN train_WT_idx003361 train +l-tryptophan [Mn+2] MFLLPLPAAARVAVRQLSVRRFWGPGPDAANMTKGLVLGIYSKEKEDDAPQFTSAGENFDKLVSGKLREILNISGPPLKAGKTRTFYGLHEDFSSVVVVGLGKKGAGVDDQENWHEGKENIRAAVAAGCRQIQDLEIPSVEVDPCGDAQAAAEGAVLGLYEYDELKQKKKVVVSAKLHGSGDQEAWQRGVLFASGQNLARHLMETPANEMTPTRFAEVIEKNLKSASSKTDVHIRPKSWIEEQEMGSFLSVAKGSEEPPVFLEIHYKGSPDASDPPLVFVGKGITFDSGGISIKASANMDLMRADMGGAATICSTIVSAAKLDLPINLVGLAPLCENMPSGKANKPGDVVRAKNGKTIQVDNTDAEGRLILADALCYAHTFNPKVIINAATLTGAMDIALGSGATGVFTNSSWLWNKLFEASIETGDRVWRMPLFEHYTKQIVDCQLADVNNIGKYRSAGACTAAAFLKEFVTHPKWAHLDIAGVMTNKDEVPYLRKGMAGRPTRTLIEFLLRFSQDSA train_WT_idx003364 train +l-tryptophan [Cu+2] MFLLPLPAAARVAVRQLSVRRFWGPGPDAANMTKGLVLGIYSKEKEDDAPQFTSAGENFDKLVSGKLREILNISGPPLKAGKTRTFYGLHEDFSSVVVVGLGKKGAGVDDQENWHEGKENIRAAVAAGCRQIQDLEIPSVEVDPCGDAQAAAEGAVLGLYEYDELKQKKKVVVSAKLHGSGDQEAWQRGVLFASGQNLARHLMETPANEMTPTRFAEVIEKNLKSASSKTDVHIRPKSWIEEQEMGSFLSVAKGSEEPPVFLEIHYKGSPDASDPPLVFVGKGITFDSGGISIKASANMDLMRADMGGAATICSTIVSAAKLDLPINLVGLAPLCENMPSGKANKPGDVVRAKNGKTIQVDNTDAEGRLILADALCYAHTFNPKVIINAATLTGAMDIALGSGATGVFTNSSWLWNKLFEASIETGDRVWRMPLFEHYTKQIVDCQLADVNNIGKYRSAGACTAAAFLKEFVTHPKWAHLDIAGVMTNKDEVPYLRKGMAGRPTRTLIEFLLRFSQDSA train_WT_idx003365 train +l-tryptophan [Zn+2] MKYTKTLLAMVLSATFCQAYAEDKVWISIGADANQTVMKSGAESILPNSVASSGQVWVGQVDVAQLAELSHNMHEEHNRCGGYMVHPSAQSAMAASAMPTTLASFVMPPITQQATVTAWLPQVDASQITGTISSLESFTNRFYTTTSGAQASDWIASEWQALSASLPNASVKQVSHSGYNQKSVVMTITGSEAPDEWIVIGGHLDSTIGSHTNEQSVAPGADDDASGIAAVTEVIRVLSENNFQPKRSIAFMAYAAEEVGLRGSQDLANQYKSEGKNVVSALQLDMTNYKGSAQDVVFITDYTDSNFTQYLTQLMDEYLPSLTYGFDTCGYACSDHASWHNAGYPAAMPFESKFNDYNPRIHTTQDTLANSDPTGSHAKKFTQLGLAYAIEMGSATGDTPTPGNQLEDGVPVTDLSGSRGSNVWYTFELETQKNLQITTSGGYGDLDLYVKFGSKASKQNWDCRPYLSGNNEVCTFNNASPGTYSVMLTGYSNYSGASLKASTF train_WT_idx003366 train +l-tryptophan NCCCC[C@H](N)C(O)=NCC(O)=NCC(=O)O MVDWELMKKIIESPGVSGYEHLGIRDLVVDILKDVADEVKIDKLGNVIAHFKGSAPKVMVAAHMDKIGLMVNHIDKDGYLRVVPIGGVLPETLIAQKIRFFTEKGERYGVVGVLPPHLRREAKDQGGKIDWDSIIVDVGASSREEAEEMGFRIGTIGEFAPNFTRLSEHRFATPYLDDRICLYAMIEAARQLGEHEADIYIVASVQEEIGLRGARVASFAIDPEVGIAMDVTFAKQPNDKGKIVPELGKGPVMDVGPNINPKLRQFADEVAKKYEIPLQVEPSPRPTGTDANVMQINREGVATAVLSIPIRYMHSQVELADARDVDNTIKLAKALLEELKPMDFTP train_WT_idx003367 train +l-tryptophan [Co+2] MPSRTALSPGVLSPTRPVPNWIARPEYVGKPAAQEGSEPWVQTPEVIEKMRVAGRIAAGALAEAGKAVAPGVTTDELDRIAHEYLVDNGAYPSTLGYKGFPKSCCTSLNEVICHGIPDSTVITDGDIVNIDVTAYIGGVHGDTNATFPAGDVADEHRLLVDRTREATMRAINTVKPGRALSVIGRVIESYANRFGYNVVRDFTGHGIGTTFHNGLVVLHYDQPAVETIMQPGMTFTIEPMINLGALDYEIWDDGWTVVTKDRKWTAQFEHTLLVTDTGVEILTCL train_WT_idx003368 train +l-tryptophan CSCCC(N)C(O)=NCC(O)=NC(CCSC)C(O)=NC(CCSC)C(=O)O MPSRTALSPGVLSPTRPVPNWIARPEYVGKPAAQEGSEPWVQTPEVIEKMRVAGRIAAGALAEAGKAVAPGVTTDELDRIAHEYLVDNGAYPSTLGYKGFPKSCCTSLNEVICHGIPDSTVITDGDIVNIDVTAYIGGVHGDTNATFPAGDVADEHRLLVDRTREATMRAINTVKPGRALSVIGRVIESYANRFGYNVVRDFTGHGIGTTFHNGLVVLHYDQPAVETIMQPGMTFTIEPMINLGALDYEIWDDGWTVVTKDRKWTAQFEHTLLVTDTGVEILTCL train_WT_idx003369 train +l-tryptophan C[C@@H](N)C(=O)Nc1ccc([N+](=O)[O-])cc1 MSKFDTSALEAFVRHIPQNYKGPGGVVAVVKDGEVVLQHAWGFADLRTRTPMTLDTRMPICSVSKQFTCAVLLDAVGEPELLDDALEAYLDKFEDERPAVRDLCNNQSGLRDYWALSVLCGADPEGVFLPAQAQSLLRRLKTTHFEPGSHYSYCNGNFRILADLIEAHTGRTLVDILSERIFAPAGMKRAELISDTALFDECTGYEGDTVRGFLPATNRIQWMGDAGICASLNDMIAWEQFIDATRDDESGLYRRLSGPQTFKDGVAAPYGFGLNLHETGGKRLTGHGGALRGWRCQRWHCADERLSTIAMFNFEGGASEVAFKLMNIALGVSSSEVSRVEADSAWFGSWLDDETGLVLSLEDAGHGRMKARFGTSPEMMDVVSANEARSAVTTIRRDGETIELVRASENLRLSMKRVKGEAKHDIIGRYHSDELDADLLLVSEGGAIYGAFEGFLGKSDMYPLYSVGSDVWLLPVQRSMDAPSPGEWKLVFRRDDKGEITGLSVGCWLARGVEYRRVQP train_WT_idx003370 train +l-tryptophan CC(C)C[C@H](N)C(O)=NCC(=O)O MTEAMKITLSTQPADARWGEKATYSINNDGITLHLNGADDLGLIQRAARKIDGLGIKHVQLSGEGWDADRCWAFWQGYKAPKGTRKVVWPDLDDAQRQELDNRLMIIDWVRDTINAPAEELGPSQLAQRAVDLISNVAGDRVTYRITKGEDLREQGYMGLHTVGRGSERSPVLLALDYNPTGDKEAPVYACLVGKGITFDSGGYSIKQTAFMDSMKSDMGGAATVTGALAFAITRGLNKRVKLFLCCADNLISGNAFKLGDIITYRNGKKVEVMNTDAEGRLVLADGLIDASAQKPEMIIDAATLTGAAKTALGNDYHALFSFDDALAGRLLASAAQENEPFWRLPLAEFHRSQLPSNFAELNNTGSAAYPAGASTAAGFLSHFVENYQQGWLHIDCSATYRKAPVEQWSAGATGLGVRTIANLLTA train_WT_idx003371 train +l-tryptophan [Zn+2] MRPNRFSLRRSPTAVAAVALAAVLAAGAPAAQAAGAAAPTAAAAAAPDIPLANVKAHLTQLSTIAANNGGNRAHGRPGYKASVDYVKAKLDAAGYTTTLQQFTSGGATGYNLIADWPGGDPNKVLMAGAHLDSVSSGAGINDNGSGSAAVLETALAVSRAGYQPDKHLRFAWWGAEELGLIGSKYYVNNLPSADRSKLAGYLNFDMIGSPNPGYFVYDDDPVIEKTFKDYFAGLNVPTEIETEGDGRSDHAPFKNVGVPVGGLFTGAGYTKSAAQAQKWGGTAGQAFDRCYHSSCDSLSNINDTALDRNSDAAAHAIWTLSSGTGEPPTGEGVFSNTTDVAIPDAGAAVTSSVAVTGRTGNAPAALQVGVDIKHTYRGDLVVDLLAPDGTAYRLKNSSSGDSADNVIATYTVNASSEVANGSWKLRVQDIARQDTGYIDSWKLTF train_WT_idx003372 train +l-tryptophan [Ca+2] MRPNRFSLRRSPTAVAAVALAAVLAAGAPAAQAAGAAAPTAAAAAAPDIPLANVKAHLTQLSTIAANNGGNRAHGRPGYKASVDYVKAKLDAAGYTTTLQQFTSGGATGYNLIADWPGGDPNKVLMAGAHLDSVSSGAGINDNGSGSAAVLETALAVSRAGYQPDKHLRFAWWGAEELGLIGSKYYVNNLPSADRSKLAGYLNFDMIGSPNPGYFVYDDDPVIEKTFKDYFAGLNVPTEIETEGDGRSDHAPFKNVGVPVGGLFTGAGYTKSAAQAQKWGGTAGQAFDRCYHSSCDSLSNINDTALDRNSDAAAHAIWTLSSGTGEPPTGEGVFSNTTDVAIPDAGAAVTSSVAVTGRTGNAPAALQVGVDIKHTYRGDLVVDLLAPDGTAYRLKNSSSGDSADNVIATYTVNASSEVANGSWKLRVQDIARQDTGYIDSWKLTF train_WT_idx003373 train +l-tryptophan [Mn+2] MRPNRFSLRRSPTAVAAVALAAVLAAGAPAAQAAGAAAPTAAAAAAPDIPLANVKAHLTQLSTIAANNGGNRAHGRPGYKASVDYVKAKLDAAGYTTTLQQFTSGGATGYNLIADWPGGDPNKVLMAGAHLDSVSSGAGINDNGSGSAAVLETALAVSRAGYQPDKHLRFAWWGAEELGLIGSKYYVNNLPSADRSKLAGYLNFDMIGSPNPGYFVYDDDPVIEKTFKDYFAGLNVPTEIETEGDGRSDHAPFKNVGVPVGGLFTGAGYTKSAAQAQKWGGTAGQAFDRCYHSSCDSLSNINDTALDRNSDAAAHAIWTLSSGTGEPPTGEGVFSNTTDVAIPDAGAAVTSSVAVTGRTGNAPAALQVGVDIKHTYRGDLVVDLLAPDGTAYRLKNSSSGDSADNVIATYTVNASSEVANGSWKLRVQDIARQDTGYIDSWKLTF train_WT_idx003374 train +l-tryptophan NCC(O)=NCC(O)=N[C@@H](Cc1ccccc1)C(=O)O MKYEKLLPRFLEYVKVNTRSDENSTTTPSTQALVEFAHKMGEDMKALGLKDVHYLESNGYVIGTIPANTDKKVRKIGLLAHLDTADFNAEGVNPQILENYDGESVIKLGDTEFTLDPKDFPNLKNYKGQTLVHTDGTTLLGSDDKSGVAEIMTLADYLLNINPDFEHGEIRVGFGPDEEIGVGADKFDVADFDVDFAYTVDGGPLGELQYETFSAAGAVIEFQGKNVHPGTAKNTMVNALQLAIDYHNALPEFDRPEKTEGREGFFHLLKLDGTPEEARAQYIIRDHEEGKFNERKALMQEIADKMNAELGQNRVKPVIKDQYYNMAQIIEKDMSIIDIAKKAMENLDIVPIIEPIRGGTDGSKISFMGLPTPNLFAGGENMHGRFEFVSVQTMEKAVDTLLEIIRLNNEVVK train_WT_idx003375 train +l-tryptophan C[C@H](N=C(O)CN)C(O)=N[C@@H](Cc1ccc(O)cc1)C(=O)O MKYEKLLPRFLEYVKVNTRSDENSTTTPSTQALVEFAHKMGEDMKALGLKDVHYLESNGYVIGTIPANTDKKVRKIGLLAHLDTADFNAEGVNPQILENYDGESVIKLGDTEFTLDPKDFPNLKNYKGQTLVHTDGTTLLGSDDKSGVAEIMTLADYLLNINPDFEHGEIRVGFGPDEEIGVGADKFDVADFDVDFAYTVDGGPLGELQYETFSAAGAVIEFQGKNVHPGTAKNTMVNALQLAIDYHNALPEFDRPEKTEGREGFFHLLKLDGTPEEARAQYIIRDHEEGKFNERKALMQEIADKMNAELGQNRVKPVIKDQYYNMAQIIEKDMSIIDIAKKAMENLDIVPIIEPIRGGTDGSKISFMGLPTPNLFAGGENMHGRFEFVSVQTMEKAVDTLLEIIRLNNEVVK train_WT_idx003376 train +l-tryptophan C[C@H](N)C(O)=N[C@@H](C)C(O)=N[C@@H](C)C(=O)O MKYEKLLPRFLEYVKVNTRSDENSTTTPSTQALVEFAHKMGEDMKALGLKDVHYLESNGYVIGTIPANTDKKVRKIGLLAHLDTADFNAEGVNPQILENYDGESVIKLGDTEFTLDPKDFPNLKNYKGQTLVHTDGTTLLGSDDKSGVAEIMTLADYLLNINPDFEHGEIRVGFGPDEEIGVGADKFDVADFDVDFAYTVDGGPLGELQYETFSAAGAVIEFQGKNVHPGTAKNTMVNALQLAIDYHNALPEFDRPEKTEGREGFFHLLKLDGTPEEARAQYIIRDHEEGKFNERKALMQEIADKMNAELGQNRVKPVIKDQYYNMAQIIEKDMSIIDIAKKAMENLDIVPIIEPIRGGTDGSKISFMGLPTPNLFAGGENMHGRFEFVSVQTMEKAVDTLLEIIRLNNEVVK train_WT_idx003377 train +l-tryptophan C[C@H](N=C(O)CN=C(O)CN)C(=O)O MKYEKLLPRFLEYVKVNTRSDENSTTTPSTQALVEFAHKMGEDMKALGLKDVHYLESNGYVIGTIPANTDKKVRKIGLLAHLDTADFNAEGVNPQILENYDGESVIKLGDTEFTLDPKDFPNLKNYKGQTLVHTDGTTLLGSDDKSGVAEIMTLADYLLNINPDFEHGEIRVGFGPDEEIGVGADKFDVADFDVDFAYTVDGGPLGELQYETFSAAGAVIEFQGKNVHPGTAKNTMVNALQLAIDYHNALPEFDRPEKTEGREGFFHLLKLDGTPEEARAQYIIRDHEEGKFNERKALMQEIADKMNAELGQNRVKPVIKDQYYNMAQIIEKDMSIIDIAKKAMENLDIVPIIEPIRGGTDGSKISFMGLPTPNLFAGGENMHGRFEFVSVQTMEKAVDTLLEIIRLNNEVVK train_WT_idx003378 train +l-tryptophan C[C@H](N=C(O)[C@H](C)N=C(O)CN)C(=O)O MKYEKLLPRFLEYVKVNTRSDENSTTTPSTQALVEFAHKMGEDMKALGLKDVHYLESNGYVIGTIPANTDKKVRKIGLLAHLDTADFNAEGVNPQILENYDGESVIKLGDTEFTLDPKDFPNLKNYKGQTLVHTDGTTLLGSDDKSGVAEIMTLADYLLNINPDFEHGEIRVGFGPDEEIGVGADKFDVADFDVDFAYTVDGGPLGELQYETFSAAGAVIEFQGKNVHPGTAKNTMVNALQLAIDYHNALPEFDRPEKTEGREGFFHLLKLDGTPEEARAQYIIRDHEEGKFNERKALMQEIADKMNAELGQNRVKPVIKDQYYNMAQIIEKDMSIIDIAKKAMENLDIVPIIEPIRGGTDGSKISFMGLPTPNLFAGGENMHGRFEFVSVQTMEKAVDTLLEIIRLNNEVVK train_WT_idx003379 train +l-tryptophan [Mn+2] MKYEKLLPRFLEYVKVNTRSDENSTTTPSTQALVEFAHKMGEDMKALGLKDVHYLESNGYVIGTIPANTDKKVRKIGLLAHLDTADFNAEGVNPQILENYDGESVIKLGDTEFTLDPKDFPNLKNYKGQTLVHTDGTTLLGSDDKSGVAEIMTLADYLLNINPDFEHGEIRVGFGPDEEIGVGADKFDVADFDVDFAYTVDGGPLGELQYETFSAAGAVIEFQGKNVHPGTAKNTMVNALQLAIDYHNALPEFDRPEKTEGREGFFHLLKLDGTPEEARAQYIIRDHEEGKFNERKALMQEIADKMNAELGQNRVKPVIKDQYYNMAQIIEKDMSIIDIAKKAMENLDIVPIIEPIRGGTDGSKISFMGLPTPNLFAGGENMHGRFEFVSVQTMEKAVDTLLEIIRLNNEVVK train_WT_idx003380 train +l-tryptophan Cc1cc(=O)oc2cc(N=C(O)CC[C@H](N)C(=O)O)ccc12 MDIEDKTSKMHCMKGKHVVIICGVVIAVGLILGLGLGLGLDTKACNPPEVNGQVSTKSPISNTPDVTSPSGSSVFCSAKNDENGPWTHFRLPNYVHPVHYDLHLTPEMEAEVYTGMVNISIRLEEQTTKHLWLHLRETKITEMPQLWTSSGQVIEIKRCFGYEPQEYVVIEAEEDLRPSNYFLSMRFKGYLNGSLVGFYSTTYGENGKIKYIAATDHEPTDARKSFPCFDEPNKKATYTISITHEHDYEAISNMPVEKTISLDNKWTKTIFKKSVPMSTYLVAWAVHQFKYEERISSRGIPLRIYAQPQQINTAIYAANVTKVVFDYFENYFNMNYSLPKLDKIAIPDFGTGAMENWGLITYRETNLLYDSQESAASNKQRVAAVIAHELVHQWFGNIVTMDWWDDLWLNEGFASFFEFMGVNAKEEKWQMLDQILISDLLPVLKEDSLVSSHPITVNVSSPDEITSVFDGISYSKGASILRMLEDWISPECFRAGCEKYLKEHYFKNAKTDDFWKAMEEVSGKPVKEVMDTWTRQMGYPVLKVDLNSTVTQQRFLLDPKADPSKPSSQFSYKWNIPVKWKEGNTSNIIFYNKSELAGITITRPSDLPLNSFLKVNKDHVGFYRVNYEPQVWRALTDIMMKDHQNFNLADRAGFIDDAFALARAGLLKYADALNLTRYLQNEAEYIPWQRAVVAISYIRNMFEDDKALYPKFQRYFGSLVKPIASELKWEXDEDHIKSLLRTTVLEFACKMEDPEALGNASLLFKKWMSGISLDVNLRLLVYRFGMQNSGDEQAWNYMFQKYRTATLAQEKEKLLYGLASVKNITLLNRFLSCIKNTSLIRSQDVFTVLGYISLNSYGKTMAWDWVRLNWEYLVKRYTLNDRNLGRLISRLSGTFNTELQLWQMENFFERYPDAGAGEASRKQALETTKSNIEWLKQYRDDVATWLENSEHSNFA train_WT_idx003381 train +l-tryptophan Cc1cc(=O)oc2cc(N=C(O)C[C@H](N)C(=O)O)ccc12 MDIEDKTSKMHCMKGKHVVIICGVVIAVGLILGLGLGLGLDTKACNPPEVNGQVSTKSPISNTPDVTSPSGSSVFCSAKNDENGPWTHFRLPNYVHPVHYDLHLTPEMEAEVYTGMVNISIRLEEQTTKHLWLHLRETKITEMPQLWTSSGQVIEIKRCFGYEPQEYVVIEAEEDLRPSNYFLSMRFKGYLNGSLVGFYSTTYGENGKIKYIAATDHEPTDARKSFPCFDEPNKKATYTISITHEHDYEAISNMPVEKTISLDNKWTKTIFKKSVPMSTYLVAWAVHQFKYEERISSRGIPLRIYAQPQQINTAIYAANVTKVVFDYFENYFNMNYSLPKLDKIAIPDFGTGAMENWGLITYRETNLLYDSQESAASNKQRVAAVIAHELVHQWFGNIVTMDWWDDLWLNEGFASFFEFMGVNAKEEKWQMLDQILISDLLPVLKEDSLVSSHPITVNVSSPDEITSVFDGISYSKGASILRMLEDWISPECFRAGCEKYLKEHYFKNAKTDDFWKAMEEVSGKPVKEVMDTWTRQMGYPVLKVDLNSTVTQQRFLLDPKADPSKPSSQFSYKWNIPVKWKEGNTSNIIFYNKSELAGITITRPSDLPLNSFLKVNKDHVGFYRVNYEPQVWRALTDIMMKDHQNFNLADRAGFIDDAFALARAGLLKYADALNLTRYLQNEAEYIPWQRAVVAISYIRNMFEDDKALYPKFQRYFGSLVKPIASELKWEXDEDHIKSLLRTTVLEFACKMEDPEALGNASLLFKKWMSGISLDVNLRLLVYRFGMQNSGDEQAWNYMFQKYRTATLAQEKEKLLYGLASVKNITLLNRFLSCIKNTSLIRSQDVFTVLGYISLNSYGKTMAWDWVRLNWEYLVKRYTLNDRNLGRLISRLSGTFNTELQLWQMENFFERYPDAGAGEASRKQALETTKSNIEWLKQYRDDVATWLENSEHSNFA train_WT_idx003382 train +l-tryptophan N=C(N)NCCC[C@H](N=C(O)[C@H](Cc1ccccc1)N=C(O)[C@@H]1CCCN1C(=O)[C@H](CO)N=C(O)[C@H](Cc1ccccc1)N=C(O)CN=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)C(=O)O MPPKVTSELLRQLRQAMRNSEYVTEPIQAYIIPSGDAHQSEYIAPCDCRRAFVSGFDGSAGTAIITEEHAAMWTDGRYFLQAAKQMDSNWTLMKMGLKDTPTQEDWLVSVLPEGSRVGVDPLIIPTDYWKKMAKVLRSAGHHLIPVKENLVDKIWTDRPERPCKPLLTLGLDYTGISWKDKVADLRLKMAERNVMWFVVTALDEIAWLFNLRGSDVEHNPVFFSYAIIGLETIMLFIDGDRIDAPSVKEHLLLDLGLEAEYRIQVHPYKSILSELKALCADLSPREKVWVSDKASYAVSETIPKDHRCCMPYTPICIAKAVKNSAESEGMRRAHIKDAVALCELFNWLEKEVPKGGVTEISAADKAEEFRRQQADFVDLSFPTISSTGPNGAIIHYAPVPETNRTLSLDEVYLIDSGAQYKDGTTDVTRTMHFGTPTAYEKECFTYVLKGHIAVSAAVFPTGTKGHLLDSFARSALWDSGLDYLHGTGHGVGSFLNVHEGPCGISYKTFSDEPLEAGMIVTDEPGYYEDGAFGIRIENVVLVVPVKTKYNFNNRGSLTFEPLTLVPIQTKMIDVDSLTDKECDWLNNYHLTCRDVIGKELQKQGRQEALEWLIRETQPISKQH train_WT_idx003383 train +l-tryptophan [Mn+2] MLSARRILRLSTVGIRAFSYGRSQFASGKWLDRPPTLLQAGQAIHESRPHMLKAGELTPGITATEYFGRRMKLAERMQPKSCAIIVGAELKYASGPVFYPFQQDNNLFYLTGWLEPDTIMVLEKPTADPSDVILHMFVPRRDALVEAWDGPRSGPDGAREIFNADESMEINKAREGLTHILKRCDSVYYDYPTTKSSMSSGFNDVFGVSVPRAHEAVRSMIGSFAVSVNRLSPLTTALRCIKSPAEIDVMRKAGRISGRAYNQAYAQRFRTERTLQAHLEYNFIAGGCDKRAYVPVVGAGKNALYIHYTKNDDVMYDDELVLVDAAGSLGGYCADISRTWPVSGKFSGPQKDLYEVVLAVQRKCISLCSANLGYSIHDIHEKSVAFMREELSNLGLSGAHFWDVNKIYPHYIGHNLGLDVHDVPGACKSSPLQEGQVITIEPGIYIPDEPEFPAYFRNIGIRIEDNIAVEKDTYRNLTVEAAKEIVDIESIAQNGVSTKMGETLSPLED train_WT_idx003384 train +l-tryptophan [Mn+2] MPWLLSAPKLVPAVANVRGLSGCMLCSQRRYSLQPVPERRIPNRYLGQPSPFTHPHLLRPGEVTPGLSQVEYALRRHKLMSLIQKEAQGQSGTDQTVVVLSNPTYYMSNDIPYTFHQDNNFLYLCGFQEPDSILVLQSLPGKQLPSHKAILFVPRRDPSRELWDGPRSGTDGAIALTGVDEAYTLEEFQHLLPKMKAETNMVWYDWMRPSHAQLHSDYMQPLTEAKAKSKNKVRGVQQLIQRLRLIKSPAEIERMQIAGKLTSQAFIETMFTSKAPVEEAFLYAKFEFECRARGADILAYPPVVAGGNRSNTLHYVKNNQLIKDGEMVLLDGGCESSCYVSDITRTWPVNGRFTAPQAELYEAVLEIQRDCLALCFPGTSLENIYSMMLTLIGQKLKDLGIMKNIKENNAFKAARKYCPHHVGHYLGMDVHDTPDMPRSLPLQPGMVITIEPGIYIPEDDKDAPEKFRGLGVRIEDDVVVTQDSPLILSADCPKEMNDIEQICSQAS train_WT_idx003385 train +l-tryptophan C[C@H](N=C(O)[C@H](C)N=C(O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O MRLPRAPFRSVDPRLPLRAPSTRKISTISLRARPTLPSNIPARLRTYASVSASELRFGQPVHETHPHILKAGEITQGITAQEYADRRAALAHSMTDGSVAVLHAASLQYKSGAVFHAYRQESNFLYLTGWMEGDAIAVIQKTGPNYGDYIFHMFVKPKNAREEQWNGYRNGVDAARDIFNADEAHSIYEAEHLLPKVLDRAKLIYADSPPSKGGIAATATWLWRLISGKDTRPTRTPLYSVMNKLRVVKSEAEVANMRLAGQISGRVITDAMRQPWKREKDLHWFLDYNFAANGCEGPAYIPVVAGGERANCIHYTVNNSTFDEDEFILIDAGGEYGTYITDISRTWPASGRFTPAQRDLYQAVLNVQRSSVSLCRENSKLSLEDIHNVTARGLVDQLRAIGFEVTMANIDQLFPHHVGHYIGLDVHDCPGYSRRETLRRGHCVTIEPGVYVPHDDRWPAAFRGMGVRIEDSVCVDHDSPYILSTEAVKEVDDIEALRS train_WT_idx003388 train +l-tryptophan CSCC[C@H](N)C(O)=N[C@@H](C)C(O)=N[C@@H](C)C(=O)O MKKLTGIGAAEYARRRKQLMQMAGEQAILILPAAPERVRSHDTHYPYRQDSDFWYLSGFPEPEAVLVLVPGRKHGEAILFCRERDAEREAWDGPRAGQEGAVAQYGMDDAYPIDDVDEILPGLLEGRSRVYYHFGRDVDFDLKLIGWLKRVREQVRHGAQPPHEFLELGHLLHEQRLFKSRDEIALMQQAADISVRAHRAAMQLARPGVHEYQLQAEIEREFRAADAWPAYGSIVGTGSNACVLHYRANNARSRDGELVLVDAGAEYRGYAADITRTFPVNGRFSAAQRALHDLVGAAQAAALAQAQPGIAYEAGHLAAVQTLTEGLLRLGLLKGTLERNLAEGHYKRFYRHKTGHWLGLDVHDVGEYRLAGESRLLEPGMVFTIEPGLYVSADDTSVDAKWRGIGIRTEDNVLITADGHRVLTDALARSADEIQGAMAGGNRE train_WT_idx003389 train +l-tryptophan NCCC(O)=N[C@@H](Cc1cnc[nH]1)C(=O)O MDPKLGRMAASLLAVLLLLLERGMFSSPSPPPALLEKVFQYIDLHQDEFVQTLKEWVAIESDSVQPVPRFRQELFRMMAVAADTLQRLGARVASVDMGPQQLPDGQSLPIPPVILAELGSDPTKGTVCFYGHLDVQPADRGDGWLTDPYVLTEVDGKLYGRGATDNKGPVLAWINAVSAFRALEQDLPVNIKFIIEGMEEAGSVALEELVEKEKDRFFSGVDYIVISDNLWISQRKPAITYGTRGNSYFMVEVKCRDQDFHSGTFGGILHEPMADLVALLGSLVDSSGHILVPGIYDEVVPLTEEEINTYKAIHLDLEEYRNSSRVEKFLFDTKEEILMHLWRYPSLSIHGIEGAFDEPGTKTVIPGRVIGKFSIRLVPHMNVSAVEKQVTRHLEDVFSKRNSSNKMVVSMTLGLHPWIANIDDTQYLAAKRAIRTVFGTEPDMIRDGSTIPIAKMFQEIVHKSVVLIPLGAVDDGEHSQNEKINRWNYIEGTKLFAAFFLEMAQLH train_WT_idx003390 train +l-tryptophan NCCCC(O)=N[C@@H](Cc1cnc[nH]1)C(=O)O MDPKLGRMAASLLAVLLLLLERGMFSSPSPPPALLEKVFQYIDLHQDEFVQTLKEWVAIESDSVQPVPRFRQELFRMMAVAADTLQRLGARVASVDMGPQQLPDGQSLPIPPVILAELGSDPTKGTVCFYGHLDVQPADRGDGWLTDPYVLTEVDGKLYGRGATDNKGPVLAWINAVSAFRALEQDLPVNIKFIIEGMEEAGSVALEELVEKEKDRFFSGVDYIVISDNLWISQRKPAITYGTRGNSYFMVEVKCRDQDFHSGTFGGILHEPMADLVALLGSLVDSSGHILVPGIYDEVVPLTEEEINTYKAIHLDLEEYRNSSRVEKFLFDTKEEILMHLWRYPSLSIHGIEGAFDEPGTKTVIPGRVIGKFSIRLVPHMNVSAVEKQVTRHLEDVFSKRNSSNKMVVSMTLGLHPWIANIDDTQYLAAKRAIRTVFGTEPDMIRDGSTIPIAKMFQEIVHKSVVLIPLGAVDDGEHSQNEKINRWNYIEGTKLFAAFFLEMAQLH train_WT_idx003391 train +l-tryptophan NCC(=O)N1CCC[C@H]1C(=O)O MRTASITITGAQVWNGDGFDARDVHIVDGRVADAGDPDARRLDGSGRWLVPGLIDAHFHAYATSMDGLENERGPLSYAAINGATRLSKALQRGFTTVRDVAGGDIGLARAIDADLFPSPRYHFTGPALSQTGGHGDPRSAHVDVCFSHGHMCEVVDGVDNLRLAVRNRLRTGAHAIKVMASGGVFSLTDPIRVPQYSADELRAVVDEATRRGSYVCAHAYSSEAVQHAVTAGVRSIEHGNLIDAETARLMAEAGAFLVPTLAAYDAMDRRGAEIGLNETSLAKNSEVLSKGQDAVRLAHEAGVRVGFGTDLMGDLEDDQLAGIRLQVEASGAAATLRSMTAVNAELIGDESLGHLNAGAYGDAVLLASDPLAEPAALWQQDARLAVVRAGSVI train_WT_idx003392 train +d-tryptophan N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O MRTASITITGAQVWNGDGFDARDVHIVDGRVADAGDPDARRLDGSGRWLVPGLIDAHFHAYATSMDGLENERGPLSYAAINGATRLSKALQRGFTTVRDVAGGDIGLARAIDADLFPSPRYHFTGPALSQTGGHGDPRSAHVDVCFSHGHMCEVVDGVDNLRLAVRNRLRTGAHAIKVMASGGVFSLTDPIRVPQYSADELRAVVDEATRRGSYVCAHAYSSEAVQHAVTAGVRSIEHGNLIDAETARLMAEAGAFLVPTLAAYDAMDRRGAEIGLNETSLAKNSEVLSKGQDAVRLAHEAGVRVGFGTDLMGDLEDDQLAGIRLQVEASGAAATLRSMTAVNAELIGDESLGHLNAGAYGDAVLLASDPLAEPAALWQQDARLAVVRAGSVI train_WT_idx003393 train +d-tryptophan CC(O)=N[C@@H](CO)C(O)=N[C@@H](CC(=O)O)C(O)=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O MRLFLLALLATLAVTQALVKEEIQAKEYLENLNKELAKRTNVETEAAWAYGSNITDENEKKKNEISAELAKFMKEVASDTTKFQWRSYQSEDLKRQFKALTKLGYAALPEDDYAELLDTLSAMESNFAKVKVCDYKDSTKCDLALDPEIEEVISKSRDHEELAYYWREFYDKAGTAVRSQFERYVELNTKAAKLNNFTSGAEAWLDEYEDDTFEQQLEDIFADIRPLYQQIHGYVRFRLRKHYGDAVVSETGPIPMHLLGNMWAQQWSEIADIVSPFPEKPLVDVSAEMEKQGYTPLKMFQMGDDFFTSMNLTKLPQDFWDKSIIEKPTDGRDLVCHASAWDFYLTDDVRIKQCTRVTQDQLFTVHHELGHIQYFLQYQHQPFVYRTGANPGFHEAVGDVLSLSVSTPKHLEKIGLLKDYVRDDEARINQLFLTALDKIVFLPFAFTMDKYRWSLFRGEVDKANWNCAFWKLRDEYSGIEPPVVRSEKDFDAPAKYHISADVEYLRYLVSFIIQFQFYKSACIKAGQYDPDNVELPLDNCDIYGSAAAGAAFHNMLSMGASKPWPDALEAFNGERIMSGKAIAEYFEPLRVWLEAENIKNNVHIGWTTSNKCVSS train_WT_idx003395 train +d-tryptophan CC(C)C[C@H](N=C(O)[C@H](Cc1cnc[nH]1)N=C(O)CN=C(O)c1ccccc1)C(=O)O MGACNITVLLLVIMLWLPHGLSMGNSCSASVLEARRFFELENEQLRRRFHEEFLSGYNYNTNVTEANRQAMIEVYARNAELNKRLAQQIKSSDYVQSEDADIRRQAEHLSKLGASALNADDYLALQNAISSMQTNYATATVCSYTNRSDCSLTLEPHIQERLSHSRDPAELAWYWREWHDKSGTPMRQNFAEYVRLTRKASQLNGHRSYADYWVQFYEDPDFERQLDATFKQLLPFYRQLHGYVRFRLRQHYGPDVMPAEGNIPISLLGNMWGQSWNELLDLFTPYPEKPFVDVKAEMEKQGYTVQKLFELGDQFFQSLGMRALPPSFWNLSVLTRPDDRHVVCHASAWDFYQDSDVRIKMCTEVDSHYFYVVHHELGHIQYYLQYEQQPAVYRGAPNPGFHEAVGDVIALSVMSAKHLKAIGLIENGRLDEKSRINQLFKQALSKIVFLPFGYAVDKYRYAVFRNELDESQWNCGFWQMRSEFGGVEPPVFRTEKDFDPPAKYHIDADVEYLRYFAAHIFQFQFHKALCRKAGQYAPNNSRLTLDNCDIFGSKAAGRSLSQFLSKGNSRHWKEVLEEFTGETEMDPAALLEYFEPLYQWLKQENSRLGVPLGWGPTDKIPSDCCGTFST train_WT_idx003396 train +d-tryptophan CC(C)C[C@H](N=C(O)[C@H](Cc1ccccc1)N=C(O)CN=C(O)CN=C(O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O MGACNITVLLLVIMLWLPHGLSMGNSCSASVLEARRFFELENEQLRRRFHEEFLSGYNYNTNVTEANRQAMIEVYARNAELNKRLAQQIKSSDYVQSEDADIRRQAEHLSKLGASALNADDYLALQNAISSMQTNYATATVCSYTNRSDCSLTLEPHIQERLSHSRDPAELAWYWREWHDKSGTPMRQNFAEYVRLTRKASQLNGHRSYADYWVQFYEDPDFERQLDATFKQLLPFYRQLHGYVRFRLRQHYGPDVMPAEGNIPISLLGNMWGQSWNELLDLFTPYPEKPFVDVKAEMEKQGYTVQKLFELGDQFFQSLGMRALPPSFWNLSVLTRPDDRHVVCHASAWDFYQDSDVRIKMCTEVDSHYFYVVHHELGHIQYYLQYEQQPAVYRGAPNPGFHEAVGDVIALSVMSAKHLKAIGLIENGRLDEKSRINQLFKQALSKIVFLPFGYAVDKYRYAVFRNELDESQWNCGFWQMRSEFGGVEPPVFRTEKDFDPPAKYHIDADVEYLRYFAAHIFQFQFHKALCRKAGQYAPNNSRLTLDNCDIFGSKAAGRSLSQFLSKGNSRHWKEVLEEFTGETEMDPAALLEYFEPLYQWLKQENSRLGVPLGWGPTDKIPSDCCGTFST train_WT_idx003397 train +d-tryptophan C[C@@H](N)C(=O)O MKKSIKLYVAVLLLFVVASVPYMHQAALAAEKQDALSGQIDKILADHPALEGAMAGITVRSAETGAVLYEHSGDTRMRPASSLKLLTAAAALSVLGENYSFTTEVRTDGTLKGKKLNGNLYLKGKGDPTLLPSDFDKMAEILKHSGVKVIKGNLIGDDTWHDDMRLSPDMPWSDEYTYYGAPISALTASPNEDYDAGTVIVEVTPNQKEGEEPAVSVSPKTDYITIKNDAKTTAAGSEKDLTIEREHGTNTITIEGSVPVDANKTKEWISVWEPAGYALDLFKQSLKKQGITVKGDIKTGEAPSSSDVLLSHRSMPLSKLFVPFMKLSNNGHAEVLVKEMGKVKKGEGSWEKGLEVLNSTLPEFGVDSKSLVLRDGSGISHIDAVSSDQLSQLLYDIQDQSWFSAYLNSLPVAGNPDRMVGGTLRNRMKGTPAQGKVRAKTGSLSTVSSLSGYAETKSGKKLVFSILLNGLIDEEDGKDIEDQIAVILANQ train_WT_idx003400 train +d-tryptophan CCOC(=O)[C@H](Cc1ccc(O)cc1)N=C(O)c1ccccc1 MIRAAPPPLFLLLLLLLLLVSWASRGEAAPDQDEIQRLPGLAKQPSFRQYSGYLKGSGSKHLHYWFVESQKDPENSPVVLWLNGGPGCSSLDGLLTEHGPFLVQPDGVTLEYNPYSWNLIANVLYLESPAGVGFSYSDDKFYATNDTEVAQSNFEALQDFFRLFPEYKNNKLFLTGESYAGIYIPTLAVLVMQDPSMNLQGLAVGNGLSSYEQNDNSLVYFAYYHGLLGNRLWSSLQTHCCSQNKCNFYDNKDLECVTNLQEVARIVGNSGLNIYNLYAPCAGGVPSHFRYEKDTVVVQDLGNIFTRLPLKRMWHQALLRSGDKVRMDPPCTNTTAASTYLNNPYVRKALNIPEQLPQWDMCNFLVNLQYRRLYRSMNSQYLKLLSSQKYQILLYNGDVDMACNFMGDEWFVDSLNQKMEVQRRPWLVKYGDSGEQIAGFVKEFSHIAFLTIKGAGHMVPTDKPLAAFTMFSRFLNKQPY train_WT_idx003401 train +d-tryptophan CC(C)CC(N=C(O)C(Cc1ccccc1)N=C(O)CN=C(O)CN=C(O)C(N)Cc1ccc(O)cc1)C(O)=NC(CCCNC(=N)N)C(=O)O MDFPCLWLGLLLPLVAALDFNYHRQEGMEAFLKTVAQNYSSVTHLHSIGKSVKGRNLWVLVVGRFPKEHRIGIPEFKYVANMHGDETVGRELLLHLIDYLVTSDGKDPEITNLINSTRIHIMPSMNPDGFEAVKKPDCYYSIGRENYNQYDLNRNFPDAFEYNNVSRQPETVAVMKWLKTETFVLSANLHGGALVASYPFDNGVQATGALYSRSLTPDDDVFQYLAHTYASRNPNMKKGDECKNKMNFPNGVTNGYSWYPLQGGMQDYNYIWAQCFEITLELSCCKYPREEKLPSFWNNNKASLIEYIKQVHLGVKGQVFDQNGNPLPNVIVEVQDRKHICPYRTNKYGEYYLLLLPGSYIINVTVPGHDPHITKVIIPEKSQNFSALKKDILLPFQGQLDSIPVSNPSCPMIPLYRNLPDHSAATKPSLFLFLVSLLHIFFK train_WT_idx003402 train +d-tryptophan CC[C@H](C)[C@H](N=C(O)[C@H](Cc1ccc(O)cc1)N=C(O)[C@@H](N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@@H](N)CC(=O)O)C(C)C)C(O)=N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(O)=N[C@@H](Cc1ccccc1)C(=O)O MSSSSWLLLSLVAVTAAQSTIEEQAKTFLDKFNHEAEDLFYQSSLASWNYNTNITEENVQNMNNAGDKWSAFLKEQSTLAQMYPLQEIQNLTVKLQLQALQQNGSSVLSEDKSKRLNTILNTMSTIYSTGKVCNPDNPQECLLLEPGLNEIMANSLDYNERLWAWESWRSEVGKQLRPLYEEYVVLKNEMARANHYEDYGDYWRGDYEVNGVDGYDYSRGQLIEDVEHTFEEIKPLYEHLHAYVRAKLMNAYPSYISPIGCLPAHLLGDMWGRFWTNLYSLTVPFGQKPNIDVTDAMVDQAWDAQRIFKEAEKFFVSVGLPNMTQGFWENSMLTDPGNVQKAVCHPTAWDLGKGDFRILMCTKVTMDDFLTAHHEMGHIQYDMAYAAQPFLLRNGANEGFHEAVGEIMSLSAATPKHLKSIGLLSPDFQEDNETEINFLLKQALTIVGTLPFTYMLEKWRWMVFKGEIPKDQWMKKWWEMKREIVGVVEPVPHDETYCDPASLFHVSNDYSFIRYYTRTLYQFQFQEALCQAAKHEGPLHKCDISNSTEAGQKLFNMLRLGKSEPWTLALENVVGAKNMNVRPLLNYFEPLFTWLKDQNKNSFVGWSTDWSPYADQSIKVRISLKSALGDKAYEWNDNEMYLFRSSVAYAMRQYFLKVKNQMILFGEEDVRVANLKPRISFNFFVTAPKNVSDIIPRTEVEKAIRMSRSRINDAFRLNDNSLEFLGIQPTLGPPNQPPVSIWLIVFGVVMGVIVVGIVILIFTGIRDRKKKNKARSGENPYASIDISKGENNPGFQNTDDVQTSF train_WT_idx003404 train +d-tryptophan CSCC[C@H](N=C(O)[C@@H]1CCCN1C(=O)CN=C(O)[C@H](CCCCN)N=C(O)[C@H](Cc1cnc[nH]1)N=C(O)[C@H](CO)N=C(O)[C@H](CC(C)C)N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)N=C(O)[C@@H](N)CCC(=N)O)C(=O)N1CCC[C@H]1C(O)=N[C@@H](Cc1ccccc1)C(=O)O MSSSSWLLLSLVAVTAAQSTIEEQAKTFLDKFNHEAEDLFYQSSLASWNYNTNITEENVQNMNNAGDKWSAFLKEQSTLAQMYPLQEIQNLTVKLQLQALQQNGSSVLSEDKSKRLNTILNTMSTIYSTGKVCNPDNPQECLLLEPGLNEIMANSLDYNERLWAWESWRSEVGKQLRPLYEEYVVLKNEMARANHYEDYGDYWRGDYEVNGVDGYDYSRGQLIEDVEHTFEEIKPLYEHLHAYVRAKLMNAYPSYISPIGCLPAHLLGDMWGRFWTNLYSLTVPFGQKPNIDVTDAMVDQAWDAQRIFKEAEKFFVSVGLPNMTQGFWENSMLTDPGNVQKAVCHPTAWDLGKGDFRILMCTKVTMDDFLTAHHEMGHIQYDMAYAAQPFLLRNGANEGFHEAVGEIMSLSAATPKHLKSIGLLSPDFQEDNETEINFLLKQALTIVGTLPFTYMLEKWRWMVFKGEIPKDQWMKKWWEMKREIVGVVEPVPHDETYCDPASLFHVSNDYSFIRYYTRTLYQFQFQEALCQAAKHEGPLHKCDISNSTEAGQKLFNMLRLGKSEPWTLALENVVGAKNMNVRPLLNYFEPLFTWLKDQNKNSFVGWSTDWSPYADQSIKVRISLKSALGDKAYEWNDNEMYLFRSSVAYAMRQYFLKVKNQMILFGEEDVRVANLKPRISFNFFVTAPKNVSDIIPRTEVEKAIRMSRSRINDAFRLNDNSLEFLGIQPTLGPPNQPPVSIWLIVFGVVMGVIVVGIVILIFTGIRDRKKKNKARSGENPYASIDISKGENNPGFQNTDDVQTSF train_WT_idx003405 train +d-tryptophan N=C(O)C1CCCN1C(=O)C(Cc1ccccc1)N=C(O)C1CCCN1C(=O)C(N)Cc1ccc(O)cc1 MSSSSWLLLSLVAVTAAQSTIEEQAKTFLDKFNHEAEDLFYQSSLASWNYNTNITEENVQNMNNAGDKWSAFLKEQSTLAQMYPLQEIQNLTVKLQLQALQQNGSSVLSEDKSKRLNTILNTMSTIYSTGKVCNPDNPQECLLLEPGLNEIMANSLDYNERLWAWESWRSEVGKQLRPLYEEYVVLKNEMARANHYEDYGDYWRGDYEVNGVDGYDYSRGQLIEDVEHTFEEIKPLYEHLHAYVRAKLMNAYPSYISPIGCLPAHLLGDMWGRFWTNLYSLTVPFGQKPNIDVTDAMVDQAWDAQRIFKEAEKFFVSVGLPNMTQGFWENSMLTDPGNVQKAVCHPTAWDLGKGDFRILMCTKVTMDDFLTAHHEMGHIQYDMAYAAQPFLLRNGANEGFHEAVGEIMSLSAATPKHLKSIGLLSPDFQEDNETEINFLLKQALTIVGTLPFTYMLEKWRWMVFKGEIPKDQWMKKWWEMKREIVGVVEPVPHDETYCDPASLFHVSNDYSFIRYYTRTLYQFQFQEALCQAAKHEGPLHKCDISNSTEAGQKLFNMLRLGKSEPWTLALENVVGAKNMNVRPLLNYFEPLFTWLKDQNKNSFVGWSTDWSPYADQSIKVRISLKSALGDKAYEWNDNEMYLFRSSVAYAMRQYFLKVKNQMILFGEEDVRVANLKPRISFNFFVTAPKNVSDIIPRTEVEKAIRMSRSRINDAFRLNDNSLEFLGIQPTLGPPNQPPVSIWLIVFGVVMGVIVVGIVILIFTGIRDRKKKNKARSGENPYASIDISKGENNPGFQNTDDVQTSF train_WT_idx003406 train +d-tryptophan CC[C@H](C)[C@H](N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@H](CC(C)C)N=C(O)[C@H](Cc1ccccc1)N=C(O)CN=C(O)CN=C(O)[C@@H](N)Cc1ccc(O)cc1)C(O)=N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(O)=N[C@@H](CCCCN)C(O)=N[C@@H](CC(C)C)C(O)=N[C@@H](CCCCN)C(=O)O MSSSSWLLLSLVAVTAAQSTIEEQAKTFLDKFNHEAEDLFYQSSLASWNYNTNITEENVQNMNNAGDKWSAFLKEQSTLAQMYPLQEIQNLTVKLQLQALQQNGSSVLSEDKSKRLNTILNTMSTIYSTGKVCNPDNPQECLLLEPGLNEIMANSLDYNERLWAWESWRSEVGKQLRPLYEEYVVLKNEMARANHYEDYGDYWRGDYEVNGVDGYDYSRGQLIEDVEHTFEEIKPLYEHLHAYVRAKLMNAYPSYISPIGCLPAHLLGDMWGRFWTNLYSLTVPFGQKPNIDVTDAMVDQAWDAQRIFKEAEKFFVSVGLPNMTQGFWENSMLTDPGNVQKAVCHPTAWDLGKGDFRILMCTKVTMDDFLTAHHEMGHIQYDMAYAAQPFLLRNGANEGFHEAVGEIMSLSAATPKHLKSIGLLSPDFQEDNETEINFLLKQALTIVGTLPFTYMLEKWRWMVFKGEIPKDQWMKKWWEMKREIVGVVEPVPHDETYCDPASLFHVSNDYSFIRYYTRTLYQFQFQEALCQAAKHEGPLHKCDISNSTEAGQKLFNMLRLGKSEPWTLALENVVGAKNMNVRPLLNYFEPLFTWLKDQNKNSFVGWSTDWSPYADQSIKVRISLKSALGDKAYEWNDNEMYLFRSSVAYAMRQYFLKVKNQMILFGEEDVRVANLKPRISFNFFVTAPKNVSDIIPRTEVEKAIRMSRSRINDAFRLNDNSLEFLGIQPTLGPPNQPPVSIWLIVFGVVMGVIVVGIVILIFTGIRDRKKKNKARSGENPYASIDISKGENNPGFQNTDDVQTSF train_WT_idx003407 train +d-tryptophan COC(=O)[C@H](CCCNC(=N)N)NS(=O)(=O)c1ccc(C)cc1 MRLLTLLGLLCGSVATPLGPKWPEPVFGRLASPGFPGEYANDQERRWTLTAPPGYRLRLYFTHFDLELSHLCEYDFVKLSSGAKVLATLCGQESTDTERAPGKDTFYSLGSSLDITFRSDYSNEKPFTGFEAFYAAEDIDECQVAPGEAPTCDHHCHNHLGGFYCSCRAGYVLHRNKRTCSALCSGQVFTQRSGELSSPEYPRPYPKLSSCTYSISLEEGFSVILDFVESFDVETHPETLCPYDFLKIQTDREEHGPFCGKTLPHRIETKSNTVTITFVTDESGDHTGWKIHYTSTAQPCPYPMAPPNGHVSPVQAKYILKDSFSIFCETGYELLQGHLPLKSFTAVCQKDGSWDRPMPACSIVDCGPPDDLPSGRVEYITGPGVTTYKAVIQYSCEETFYTMKVNDGKYVCEADGFWTSSKGEKSLPVCEPVCGLSARTTGGRIYGGQKAKPGDFPWQVLILGGTTAAGALLYDNWVLTAAHAVYEQKHDASALDIRMGTLKRLSPHYTQAWSEAVFIHEGYTHDAGFDNDIALIKLNNKVVINSNITPICLPRKEAESFMRTDDIGTASGWGLTQRGFLARNLMYVDIPIVDHQKCTAAYEKPPYPRGSVTANMLCAGLESGGKDSCRGDSGGALVFLDSETERWFVGGIVSWGSMNCGEAGQYGVYTKVINYIPWIENIISDF train_WT_idx003408 train +d-tryptophan C[C@H](N=C(O)[C@H](C)N=C(O)CCC(=O)O)C(=O)N1CCC[C@H]1C(O)=N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1 MQPLLLLLAFLLPTGAEAGEIIGGRESRPHSRPYMAYLQIQSPAGQSRCGGFLVREDFVLTAAHCWGSNINVTLGAHNIQRRENTQQHITARRAIRHPQYNQRTIQNDIMLLQLSRRVRRNRNVNPVALPRAQEGLRPGTLCTVAGWGRVSMRRGTDTLREVQLRVQRDRQCLRIFGSYDPRRQICVGDRRERKAAFKGDSGGPLLCNNVAHGIVSYGKSSGVPPEVFTRVSSFLPWIRTTMRSFKLLDQMETPL train_WT_idx003409 train +d-tryptophan CC[C@H](C)[C@H](N=C(O)[C@H](Cc1ccc(O)cc1)N=C(O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)N=C(O)[C@H](CC(=N)O)N=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](Cc1ccc(O)cc1)N=C(O)[C@H](CC(C)C)N=C(O)[C@@H]1CCC(O)=N1)C(O)=N[C@@H](CC(C)C)C(=O)O MLLLPLPLLLFLLCSRAEAGEIIGGTECKPHSRPYMAYLEIVTSNGPSKFCGGFLIRRNFVLTAAHCAGRSITVTLGAHNITEEEDTWQKLEVIKQFRHPKYNTSTLHHDIMLLKLKEKASLTLAVGTLPFPSQFNFVPPGRMCRVAGWGRTGVLKPGSDTLQEVKLRLMDPQACSHFRDFDHNLQLCVGNPRKTKSAFKGDSGGPLLCAGVAQGIVSYGRSDAKPPAVFTRISHYRPWINQILQAN train_WT_idx003411 train +d-tryptophan COC(=O)[C@H](CCCNC(=N)N)NS(=O)(=O)c1ccc(C)cc1 MARVRGPRLPGCLALAALFSLVHSQHVFLAHQQASSLLQRARRANKGFLEEVRKGNLERECLEEPCSREEAFEALESLSATDAFWAKYTACESARNPREKLNECLEGNCAEGVGMNYRGNVSVTRSGIECQLWRSRYPHKPEINSTTHPGADLRENFCRNPDGSITGPWCYTTSPTLRREECSVPVCGQDRVTVEVIPRSGGSTTSQSPLLETCVPDRGREYRGRLAVTTSGSRCLAWSSEQAKALSKDQDFNPAVPLAENFCRNPDGDEEGAWCYVADQPGDFEYCDLNYCEEPVDGDLGDRLGEDPDPDAAIEGRTSEDHFQPFFNEKTFGAGEADCGLRPLFEKKQVQDQTEKELFESYIEGRIVEGQDAEVGLSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTVDDLLVRIGKHSRTRYERKVEKISMLDKIYIHPRYNWKENLDRDIALLKLKRPIELSDYIHPVCLPDKQTAAKLLHAGFKGRVTGWGNRRETWTTSVAEVQPSVLQVVNLPLVERPVCKASTRIRITDNMFCAGYKPGEGKRGDACEGDSGGPFVMKSPYNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDRLGS train_WT_idx003412 train +d-tryptophan C[C@H](N=C(O)[C@H](C)N=C(O)CCC(=O)O)C(=O)N1CCC[C@H]1C(O)=N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1 MRSKKLWISLLFALTLIFTMAFSNMSAQAAGKSSTEKKYIVGFKQTMSAMSSAKKKDVISEKGGKVQKQFKYVNAAAATLDEKAVKELKKDPSVAYVEEDHIAHEYAQSVPYGISQIKAPALHSQGYTGSNVKVAVIDSGIDSSHPDLNVRGGASFVPSETNPYQDGSSHGTHVAGTIAALNNSIGVLGVAPSASLYAVKVLDSTGSGQYSWIINGIEWAISNNMDVINMSLGGPTGSTALKTVVDKAVSSGIVVAAAAGNEGSSGSTSTVGYPAKYPSTIAVGAVNSSNQRASFSSVGSELDVMAPGVSIQSTLPGGTYGAYNGTSMATPHVAGAAALILSKHPTWTNAQVRDRLESTATYLGNSFYYGKGLINVQAAAQ train_WT_idx003413 train +d-tryptophan C[C@H](N=C(O)[C@H](C)N=C(O)CCC(=O)O)C(=O)N1CCC[C@H]1C(O)=N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1 MRGKKVWISLLFALALIFTMAFGSTSSAQAAGKSNGEKKYIVGFKQTMSTMSAAKKKDVISEKGGKVQKQFKYVDAASATLNEKAVKELKKDPSVAYVEEDHVAHAYAQSVPYGVSQIKAPALHSQGYTGSNVKVAVIDSGIDSSHPDLKVAGGASMVPSETNPFQDNNSHGTHVAGTVAALNNSIGVLGVAPSASLYAVKVLGADGSGQYSWIINGIEWAIANNMDVINMSLGGPSGSAALKAAVDKAVASGVVVVAAAGNEGTSGSSSTVGYPGKYPSVIAVGAVDSSNQRASFSSVGPELDVMAPGVSIQSTLPGNKYGAYNGTSMASPHVAGAAALILSKHPNWTNTQVRSSLENTTTKLGDSFYYGKGLINVQAAAQ train_WT_idx003414 train +l-tryptophan [Ca+2] MRSKKLWISLLFALTLIFTMAFSNMSAQAAGKSSTEKKYIVGFKQTMSAMSSAKKKDVISEKGGKVQKQFKYVNAAAATLDEKAVKELKKDPSVAYVEEDHIAHEYAQSVPYGISQIKAPALHSQGYTGSNVKVAVIDSGIDSSHPDLNVRGGASFVPSETNPYQDGSSHGTHVAGTIAALNNSIGVLGVAPSASLYAVKVLDSTGSGQYSWIINGIEWAISNNMDVINMSLGGPTGSTALKTVVDKAVSSGIVVAAAAGNEGSSGSTSTVGYPAKYPSTIAVGAVNSSNQRASFSSAGSELDVMAPGVSIQSTLPGGTYGAYNGTSMATPHVAGAAALILSKHPTWTNAQVRDRLESTATYLGNSFYYGKGLINVQAAAQ train_WT_idx003415 train +d-tryptophan COC(=O)[C@H](Cc1ccccc1)N=C(C)O MRGKKVWISLLFALALIFTMAFGSTSSAQAAGKSNGEKKYIVGFKQTMSTMSAAKKKDVISEKGGKVQKQFKYVDAASATLNEKAVKELKKDPSVAYVEEDHVAHAYAQSVPYGVSQIKAPALHSQGYTGSNVKVAVIDSGIDSSHPDLKVAGGASMVPSETNPFQDNNSHGTHVAGTVAALNNSIGVLGVAPSASLYAVKVLGADGSGQYSWIINGIEWAIANNMDVINMSLGGPSGSAALKAAVDKAVASGVVVVAAAGNEGTSGSSSTVGYPGKYPSVIAVGAVDSSNQRASFSSVGPELDVMAPGVSIQSTLPGNKYGAYNGTSMASPHVAGAAALILSKHPNWTNTQVRSSLENTTTKLGDSFYYGKGLINVQAAAQ train_WT_idx003417 train +l-tryptophan COC(=O)[C@H](Cc1ccc(O)cc1)N=C(C)O MRGKKVWISLLFALALIFTMAFGSTSSAQAAGKSNGEKKYIVGFKQTMSTMSAAKKKDVISEKGGKVQKQFKYVDAASATLNEKAVKELKKDPSVAYVEEDHVAHAYAQSVPYGVSQIKAPALHSQGYTGSNVKVAVIDSGIDSSHPDLKVAGGASMVPSETNPFQDNNSHGTHVAGTVAALNNSIGVLGVAPSASLYAVKVLGADGSGQYSWIINGIEWAIANNMDVINMSLGGPSGSAALKAAVDKAVASGVVVVAAAGNEGTSGSSSTVGYPGKYPSVIAVGAVDSSNQRASFSSVGPELDVMAPGVSIQSTLPGNKYGAYNGTSMASPHVAGAAALILSKHPNWTNTQVRSSLENTTTKLGDSFYYGKGLINVQAAAQ train_WT_idx003418 train +l-tryptophan COC(=O)[C@H](Cc1ccc(O)cc1)N=C(C)O MMRKKSFWLGMLTAFMLVFTMAFSDSASAAQPAKNVEKDYIVGFKSGVKTASVKKDIIKESGGKVDKQFRIINAAKAKLDKEALKEVKNDPDVAYVEEDHVAHALAQTVPYGIPLIKADKVQAQGFKGANVKVAVLDTGIQASHPDLNVVGGASFVAGEAYNTDGNGHGTHVAGTVAALDNTTGVLGVAPSVSLYAVKVLNSSGSGSYSGIVSGIEWATTNGMDVINMSLGGASGSTAMKQAVDNAYAKGVVVVAAAGNSGSSGNTNTIGYPAKYDSVIAVGAVDSNSNRASFSSVGAELEVMAPGAGVYSTYPTNTYATLNGTSMASPHVAGAAALILSKHPNLSASQVRNRLSSTATYLGSSFYYGKGLINVEAAAQ train_WT_idx003419 train +l-tryptophan COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)N=C(C)O MRGKKVWISLLFALALIFTMAFGSTSSAQAAGKSNGEKKYIVGFKQTMSTMSAAKKKDVISEKGGKVQKQFKYVDAASATLNEKAVKELKKDPSVAYVEEDHVAHAYAQSVPYGVSQIKAPALHSQGYTGSNVKVAVIDSGIDSSHPDLKVAGGASMVPSETNPFQDNNSHGTHVAGTVAALNNSIGVLGVAPSASLYAVKVLGADGSGQYSWIINGIEWAIANNMDVINMSLGGPSGSAALKAAVDKAVASGVVVVAAAGNEGTSGSSSTVGYPGKYPSVIAVGAVDSSNQRASFSSVGPELDVMAPGVSIQSTLPGNKYGAYNGTSMASPHVAGAAALILSKHPNWTNTQVRSSLENTTTKLGDSFYYGKGLINVQAAAQ train_WT_idx003420 train +l-tryptophan COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)N=C(C)O MMRKKSFWLGMLTAFMLVFTMAFSDSASAAQPAKNVEKDYIVGFKSGVKTASVKKDIIKESGGKVDKQFRIINAAKAKLDKEALKEVKNDPDVAYVEEDHVAHALAQTVPYGIPLIKADKVQAQGFKGANVKVAVLDTGIQASHPDLNVVGGASFVAGEAYNTDGNGHGTHVAGTVAALDNTTGVLGVAPSVSLYAVKVLNSSGSGSYSGIVSGIEWATTNGMDVINMSLGGASGSTAMKQAVDNAYAKGVVVVAAAGNSGSSGNTNTIGYPAKYDSVIAVGAVDSNSNRASFSSVGAELEVMAPGAGVYSTYPTNTYATLNGTSMASPHVAGAAALILSKHPNLSASQVRNRLSSTATYLGSSFYYGKGLINVEAAAQ train_WT_idx003421 train +l-tryptophan COC(=O)[C@H](Cc1ccccc1)N=C(C)O MMRKKSFWLGMLTAFMLVFTMAFSDSASAAQPAKNVEKDYIVGFKSGVKTASVKKDIIKESGGKVDKQFRIINAAKAKLDKEALKEVKNDPDVAYVEEDHVAHALAQTVPYGIPLIKADKVQAQGFKGANVKVAVLDTGIQASHPDLNVVGGASFVAGEAYNTDGNGHGTHVAGTVAALDNTTGVLGVAPSVSLYAVKVLNSSGSGSYSGIVSGIEWATTNGMDVINMSLGGASGSTAMKQAVDNAYAKGVVVVAAAGNSGSSGNTNTIGYPAKYDSVIAVGAVDSNSNRASFSSVGAELEVMAPGAGVYSTYPTNTYATLNGTSMASPHVAGAAALILSKHPNLSASQVRNRLSSTATYLGSSFYYGKGLINVEAAAQ train_WT_idx003422 train +l-tryptophan CC([O-])=N[C@@H]1[C@@H](O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)[C@@H](OS(=O)(=O)O)[C@@H](CO)O[C@H]1O MAHRPPSPALASVLLALLLSGAARAAEIVGGHEAQPHSRPYMASLQMRGNPGSHFCGGTLIHPSFVLTAAHCLRDIPQRLVNVVLGAHNVRTQEPTQQHFSVAQVFLNNYDAENKLNDVLLIQLSSPANLSASVATVQLPQQDQPVPHGTQCLAMGWGRVGAHDPPAQVLQELNVTVVTFFCRPHNICTFVPRRKAGICFGDSGGPLICDGIIQGIDSFVIWGCATRLFPDFFTRVALYVDWIRSTLRRVEAKGRP train_WT_idx003423 train +l-tryptophan N=C(N)NCCCC(N)C(=O)Nc1ccc([N+](=O)[O-])cc1 MTVTSDFTQKLYENFAENTKLRAVENAVTKNGLLSSLEVRGSHAANLPEFSLDLTKDPVTNQKQSGRCWMFAALNTFRHKFINEFKTEDFEFSQAYTFFWDKYEKSNWFMEQIIGDVAMDDRRLKFLLQTPQQDGGQWDMMVAIFDKYGIVPKAVYPESQASSSSRELNQYLNKLLRQDAEILRYTIEQDGDVQAVKEELLQEVFNFLAVTLGLPPQNFEFAFRNKDNEYKKFVGTPKEFYNEYVGIDLNNYVSVINAPTADKPYNKSYTVEFLGNVVGGKEVKHLNVEMDRFKKLAIAQMQAGETVWFGCDVGQESNRSAGLLTMDSYDFKSSLDIEFTQSKAGRLDYGESLMTHAMVLAGVDLDADGNSTKWKVENSWGKDAGQKGYFVASDEWMDEYTYQIVVRKDLLSEEELAAYEAKPQVLLPWDPMGALA train_WT_idx003424 train +l-tryptophan O MSGWARALLLAAVLVVMACLVPAATASLHAEETLTSQFAEFKQKHGRVYESAAEEAFRLSVFRENLFLARLHAAANPHATFGVTPFSDLTREEFRSRYHNGAAHFAAAQERARVPVKVEVVGAPAAVDWRARGAVTAVKDQGQCGSCWAFSAIGNVECQWFLAGHPLTNLSEQMLVSCDKTDSGCSGGLMNNAFEWIVQENNGAVYTEDSYPYASGEGISPPCTTSGHTVGATITGHVELPQDEAQIAAWLAVNGPVAVAVDASSWMTYTGGVMTSCVSEQLDHGVLLVGYNDSAAVPYWIIKNSWTTQWGEEGYIRIAKGSNQCLVKEEASSAVVGGPGPTPEPTTTTTTSAPGPSPSYFVQMSCTDAACIVGCENVTLPTGQCLLTTSGVSAIVTCGAETLTEEVFLTSTHCSGPSVRSSVPLNKCNRLLRGSVEFFCGSSSSGRLADVDRQRRHQPYHSRHRRL train_WT_idx003425 train +l-tryptophan CC(C)C[C@H](N=C(O)[C@H](Cc1ccccc1)N=C(O)CN=C(O)CN=C(O)[C@@H](N)Cc1ccc(O)cc1)C(O)=N[C@@H](CCCNC(=N)N)C(O)=N[C@@H](CCCNC(=N)N)C(O)=N[C@@H](CCC(=N)O)C(O)=N[C@@H](Cc1ccccc1)C(O)=N[C@@H](CCCCN)C(O)=N[C@H](C(O)=N[C@H](C(O)=N[C@H](C(=O)O)[C@H](C)O)C(C)C)C(C)C MKLKTVRSAVLSSLFASQVLGKIIPAANKRDDDSNSKFVKLPFHKLYGDSLENVGSDKKPEVRLLKRADGYEEIIITNQQSFYSVDLEVGTPPQNVTVLVDTGSSDLWIMGSDNPYCSSNSMGSSRRRVIDKRDDSSSGGSLINDINPFGWLTGTGSAIGPTATGLGGGSGTATQSVPASEATMDCQQYGTFSTSGSSTFRSNNTYFSISYGDGTFASGTFGTDVLDLSDLNVTGLSFAVANETNSTMGVLGIGLPELEVTYSGSTASHSGKAYKYDNFPIVLKNSGAIKSNTYSLYLNDSDAMHGTILFGAVDHSKYTGTLYTIPIVNTLSASGFSSPIQFDVTINGIGISDSGSSNKTLTTTKIPALLDSGTTLTYLPQTVVSMIATELGAQYSSRIGYYVLDCPSDDSMEIVFDFGGFHINAPLSSFILSTGTTCLLGIIPTSDDTGTILGDSFLTNAYVVYDLENLEISMAQARYNTTSENIEIITSSVPSAVKAPGYTNTWSTSASIVTGGNIFTVNSSQTASFSGNLTTSTASATSTSSKRNVGDHIVPSLPLTLISLLFAFI train_WT_idx003426 train +l-tryptophan CC[C@H](C)[C@H](N=C(O)[C@H](Cc1ccc(O)cc1)N=C(O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)N=C(O)[C@H](CC(=N)O)N=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](Cc1ccc(O)cc1)N=C(O)[C@H](CC(C)C)N=C(O)[C@@H]1CCC(O)=N1)C(O)=N[C@@H](CC(C)C)C(=O)O MLWIQPACLLSLIFSAHIAAVSIKHLLNGSDHDTDVGEQKDIFEINLAAGLNLFQGDILLPRTRNAMRDPSSRWKLPIPYILADNLELNAKGAILHAFEMFRLKSCVDFKPYEGESSYIIFQKLSGCWSMIGDQQVGQNISIGEGCDFKATIEHEILHALGFFHEQSRTDRDDYVNIWWDQIITDYEHNFNTYDDNTITDLNTPYDYESLMHYGPFSFNKNESIPTITTKIPEFNTIIGQLPDFSAIDLIRLNRMYNCTATHTLLDHCDFEKTNVCGMIQGTRDDADWAHGDSSQPEQVDHTLVGQCKGAGYFMFFNTSLGARGEAALLESRILYPKRKQQCLQFFYKMTGSPADRFEVWVRRDDNAGKVRQLAKIQTFQGDSDHNWKIAHVTLNEEKKFRYVFLGTKGDPGNSSGGIYLDDITLTETPCPAGVWTIRNISQILENTVKGDKLVSPRFYNSEGYGVGVTLYPNGRITSNSGFLGLTFHLYSGDNDAILEWPVENRQAIMTILDQEADTRNRMSLTLMFTTSKNQTSSAINGSVIWDRPSKVGVYDKDCDCFRSLDWGWGQAISHQLLKRRNFLKGDSLIIFVDFKDLTHLNRTEVPASARSTMPRGLLLQGQESPALGESSRKAMLEESLPSSLGQRHPSRQKRSVENTGPMEDHNWPQYFRDPCDPNPCQNEGTCVNVKGMASCRCVSGHAFFYAGERCQAMHVHGSLLGLLIGCIAGLIFLTFVTFSTTNGKLRQ train_WT_idx003427 train +l-tryptophan N=C(N)NCCC[C@H](N=C(O)[C@H](Cc1ccccc1)N=C(O)[C@@H]1CCCN1C(=O)[C@H](CO)N=C(O)[C@H](Cc1ccccc1)N=C(O)CN=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)C(=O)O MLWIQPACLLSLIFSAHIAAVSIKHLLNGSDHDTDVGEQKDIFEINLAAGLNLFQGDILLPRTRNAMRDPSSRWKLPIPYILADNLELNAKGAILHAFEMFRLKSCVDFKPYEGESSYIIFQKLSGCWSMIGDQQVGQNISIGEGCDFKATIEHEILHALGFFHEQSRTDRDDYVNIWWDQIITDYEHNFNTYDDNTITDLNTPYDYESLMHYGPFSFNKNESIPTITTKIPEFNTIIGQLPDFSAIDLIRLNRMYNCTATHTLLDHCDFEKTNVCGMIQGTRDDADWAHGDSSQPEQVDHTLVGQCKGAGYFMFFNTSLGARGEAALLESRILYPKRKQQCLQFFYKMTGSPADRFEVWVRRDDNAGKVRQLAKIQTFQGDSDHNWKIAHVTLNEEKKFRYVFLGTKGDPGNSSGGIYLDDITLTETPCPAGVWTIRNISQILENTVKGDKLVSPRFYNSEGYGVGVTLYPNGRITSNSGFLGLTFHLYSGDNDAILEWPVENRQAIMTILDQEADTRNRMSLTLMFTTSKNQTSSAINGSVIWDRPSKVGVYDKDCDCFRSLDWGWGQAISHQLLKRRNFLKGDSLIIFVDFKDLTHLNRTEVPASARSTMPRGLLLQGQESPALGESSRKAMLEESLPSSLGQRHPSRQKRSVENTGPMEDHNWPQYFRDPCDPNPCQNEGTCVNVKGMASCRCVSGHAFFYAGERCQAMHVHGSLLGLLIGCIAGLIFLTFVTFSTTNGKLRQ train_WT_idx003429 train +l-tryptophan C[C@@H](O)[C@H](N=C(O)[C@H](Cc1ccccc1)N=C(O)CN=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)C(=O)N1CCC[C@H]1C(O)=N[C@@H](Cc1ccccc1)C(O)=N[C@@H](CCCNC(=N)N)C(=O)O MLWIQPACLLSLIFSAHIAAVSIKHLLNGSDHDTDVGEQKDIFEINLAAGLNLFQGDILLPRTRNAMRDPSSRWKLPIPYILADNLELNAKGAILHAFEMFRLKSCVDFKPYEGESSYIIFQKLSGCWSMIGDQQVGQNISIGEGCDFKATIEHEILHALGFFHEQSRTDRDDYVNIWWDQIITDYEHNFNTYDDNTITDLNTPYDYESLMHYGPFSFNKNESIPTITTKIPEFNTIIGQLPDFSAIDLIRLNRMYNCTATHTLLDHCDFEKTNVCGMIQGTRDDADWAHGDSSQPEQVDHTLVGQCKGAGYFMFFNTSLGARGEAALLESRILYPKRKQQCLQFFYKMTGSPADRFEVWVRRDDNAGKVRQLAKIQTFQGDSDHNWKIAHVTLNEEKKFRYVFLGTKGDPGNSSGGIYLDDITLTETPCPAGVWTIRNISQILENTVKGDKLVSPRFYNSEGYGVGVTLYPNGRITSNSGFLGLTFHLYSGDNDAILEWPVENRQAIMTILDQEADTRNRMSLTLMFTTSKNQTSSAINGSVIWDRPSKVGVYDKDCDCFRSLDWGWGQAISHQLLKRRNFLKGDSLIIFVDFKDLTHLNRTEVPASARSTMPRGLLLQGQESPALGESSRKAMLEESLPSSLGQRHPSRQKRSVENTGPMEDHNWPQYFRDPCDPNPCQNEGTCVNVKGMASCRCVSGHAFFYAGERCQAMHVHGSLLGLLIGCIAGLIFLTFVTFSTTNGKLRQ train_WT_idx003430 train +l-tryptophan [Ca+2] MKMKMKLASFGLAAGLAAQVFLPYNALASTEHVTWNQQFQTPQFISGDLLKVNGTSPEELVYQYVEKNENKFKFHENAKDTLQLKEKKNDNLGFTFMRFQQTYKGIPVFGAVVTSHVKDGTLTALSGTLIPNLDTKGSLKSGKKLSEKQARDIAEKDLVANVTKEVPEYEQGKDTEFVVYVNGDEASLAYVVNLNFLTPEPGNWLYIIDAVDGKILNKFNQLDAAKPGDVKSITGTSTVGVGRGVLGDQKNINTTYSTYYYLQDNTRGNGIFTYDAKYRTTLPGSLWADADNQFFASYDAPAVDAHYYAGVTYDYYKNVHNRLSYDGNNAAIRSSVHYSQGYNNAFWNGSQMVYGDGDGQTFIPLSGGIDVVAHELTHAVTDYTAGLIYQNESGAINEAISDIFGTLVEFYANKNPDWEIGEDVYTPGISGDSLRSMSDPAKYGDPDHYSKRYTGTQDNGGVHINSGIINKAAYLISQGGTHYGVSVVGIGRDKLGKIFYRALTQYLTPTSNFSQLRAAAVQSATDLYGSTSQEVASVKQAFDAVGVK train_WT_idx003431 train +l-tryptophan CC(C)C[C@H](N=C(O)[C@@H]1CCCN1C(=O)CN=C(O)OCc1ccccc1)C(O)=NCC(=O)O MKMKMKLASFGLAAGLAAQVFLPYNALASTEHVTWNQQFQTPQFISGDLLKVNGTSPEELVYQYVEKNENKFKFHENAKDTLQLKEKKNDNLGFTFMRFQQTYKGIPVFGAVVTSHVKDGTLTALSGTLIPNLDTKGSLKSGKKLSEKQARDIAEKDLVANVTKEVPEYEQGKDTEFVVYVNGDEASLAYVVNLNFLTPEPGNWLYIIDAVDGKILNKFNQLDAAKPGDVKSITGTSTVGVGRGVLGDQKNINTTYSTYYYLQDNTRGNGIFTYDAKYRTTLPGSLWADADNQFFASYDAPAVDAHYYAGVTYDYYKNVHNRLSYDGNNAAIRSSVHYSQGYNNAFWNGSQMVYGDGDGQTFIPLSGGIDVVAHELTHAVTDYTAGLIYQNESGAINEAISDIFGTLVEFYANKNPDWEIGEDVYTPGISGDSLRSMSDPAKYGDPDHYSKRYTGTQDNGGVHINSGIINKAAYLISQGGTHYGVSVVGIGRDKLGKIFYRALTQYLTPTSNFSQLRAAAVQSATDLYGSTSQEVASVKQAFDAVGVK train_WT_idx003432 train +l-tryptophan N=C(O)C[C@H](N)C(=O)O MEFFKKTALAALVMGFSGAALALPNITILATGGTIAGGGDSATKSNYTVGKVGVENLVNAVPQLKDIANVKGEQVVNIGSQDMNDNVWLTLAKKINTDCDKTDGFVITHGTDTMEETAYFLDLTVKCDKPVVMVGAMRPSTSMSADGPFNLYNAVVTAADKASANRGVLVVMNDTVLDGRDVTKTNTTDVATFKSVNYGPLGYIHNGKIDYQRTPARKHTSDTPFDVSKLNELPKVGIVYNYANASDLPAKALVDAGYDGIVSAGVGNGNLYKSVFDTLATAAKTGTAVVRSSRVPTGATTQDAEVDDAKYGFVASGTLNPQKARVLLQLALTQTKDPQQIQQIFNQY train_WT_idx003433 train +l-tryptophan N=C(O)C[C@H](N)C(=O)O MGGWAIAVHGGAGIDPNLPAERQEEAKQLLTRCLNLGIIALRSNVSAIDVVELVIRELETDPLFNSGRGSALTEKGTVEMEASIMDGTKRRCGAVSGITTVKNPISLARLVMDKSPHSYLAFSGAEDFARKQGVEIVDNEYFVTDDNVGMLKLAKEANSILFDYRIPPMGCAGAAATDSPIQMNGLPISIYAPETVGCVVVDGKGHCAAGTSTGGLMNKMMGRIGDSPLIGAGTYASEFCGVSCTGEGEAIIRATLARDVSAVMEYKGLNLQEAVDYVIKHRLDEGFAGLIAVSNKGEVVCGFNSNGMFRGCATEDGFMEVAIWE train_WT_idx003434 train +l-tryptophan CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc([O-])nc3=O)[C@H](O)[C@@H]2O)[C@@H]1N=C(C)[O-] MIKQRTLKRIVQATGVGLHTGKKVTLTLRPAPANTGVIYRRTDLNPPVDFPADAKSVRDTMLCTCLVNEHDVRISTVEHLNAALAGLGIDNIVIEVNAPEIPIMDGSAAPFVYLLLDAGIDELNCAKKFVRIKETVRVEDGDKWAEFKPYNGFSLDFTIDFNHPAIDSSNQRYAMNFSADAFMRQISRARTFGFMRDIEYLQSRGLCLGGSFDCAIVVDDYRVLNEDGLRFEDEFVRHKMLDAIGDLFMCGHNIIGAFTAYKSGHALNNKLLQAVLAKQEAWEYVTFQDDAELPLAFKAPSAVLA train_WT_idx003435 train +l-tryptophan CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MKNRNRMIVNGIVTSLICCSSLSALAASPPTEVKIVRDEYGMPHIYADDTYRLFYGYGYVVAQDRLFQMEMARRSTQGTVSEVLGKAFVSFDKDIRQNYWPDSIRAQIASLSAEDKSILQGYADGMNAWIDKVNASPDKLLPQQFSTFGFKPKHWEPFDVAMIFVGTMANRFSDSTSEIDNLALLTAVKDKYGNDEGMAVFNQLKWLVNPSAPTTIAARESSYPLKFDLQNTQTAALLVPRYDQPAPMLDRPAKGTDGALLAVTAIKNRETIAAQFANGANGLAGYPTTSNMWVIGKNKAQDAKAIMVNGPQFGWYAPAYTYGIGLHGAGYDVTGNTPFAYPGLVFGHNGTISWGSTAGFGDDVDIFAEKLSAEKPGYYQHNGEWVKMLSRKETIAVKDGQPETFTVWRTLDGNVIKTDTRTQTAYAKARAWAGKEVASLLAWTHQMKAKNWPEWTQQAAKQALTINWYYADVNGNIGYVHTGAYPDRQPGHDPRLPVPDGKWDWKGLLSFDLNPKVYNPQSGYIANWNNSPQKDYPASDLFAFLWGGADRVTEIDTILDKQPRFTADQAWDVIRQTSLRDLLRLFLPALKDATANLAENDPRRQLVDKLASWDGENLVNDDGKTYQQPGSAILNAWLTSMLKRTVVAAVPAPFGKWYSASGYETTQDGPTGSLNISVGAKILYEALQGDKSPIPQAVDLFGGKPEQEVILAALDDAWQTLSKRYGNDVTGWKTPAMALTFRANNFFGVPQAAAKEARHQAEYQNRGTENDMIVFSPTSGNRPVLAWDVVAPGQSGFIAPDGKADKHYDDQLKMYESFGRKSLWLTPQDVDEHKESQEVLQVQR train_WT_idx003436 train +l-tryptophan N=C(O)Cc1ccccc1 MKNRNRMIVNCVTASLMYYWSLPALAEQSSSEIKIVRDEYGMPHIYANDTWHLFYGYGYVVAQDRLFQMEMARRSTQGTVAEVLGKDFVKFDKDIRRNYWPDAIRAQIAALSPEDMSILQGYADGMNAWIDKVNTNPETLLPKQFNTFGFTPKRWEPFDVAMIFVGTMANRFSDSTSEIDNLALLTALKDKYGVSQGMAVFNQLKWLVNPSAPTTIAVQESNYPLKFNQQNSQTAALLPRYDLPAPMLDRPAKGADGALLALTAGKNRETIAAQFAQGGANGLAGYPTTSNMWVIGKSKAQDAKAIMVNGPQFGWYAPAYTYGIGLHGAGYDVTGNTPFAYPGLVFGHNGVISWGSTAGFGDDVDIFAERLSAEKPGYYLHNGKWVKMLSREETITVKNGQAETFTVWRTVHGNILQTDQTTQTAYAKSRAWDGKEVASLLAWTHQMKAKNWQEWTQQAAKQALTINWYYADVNGNIGYVHTGAYPDRQSGHDPRLPVPGTGKWDWKGLLPFEMNPKVYNPQSGYIANWNNSPQKDYPASDLFAFLWGGADRVTEIDRLLEQKPRLTADQAWDVIRQTSRQDLNLRLFLPTLQAATSGLTQSDPRRQLVETLTRWDGINLLNDDGKTWQQPGSAILNVWLTSMLKRTVVAAVPMPFDKWYSASGYETTQDGPTGSLNISVGAKILYEAVQGDKSPIPQAVDLFAGKPQQEVVLAALEDTWETLSKRYGNNVSNWKTPAMALTFRANNFFGVPQAAAEETRHQAEYQNRGTENDMIVFSPTTSDRPVLAWDVVAPGQSGFIAPDGTVDKHYEDQLKMYENFGRKSLWLTKQDVEAHKESQEVLHVQR train_WT_idx003437 train +indole-3-ethanol CC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)[C@H](N)c3ccccc3)[C@H]2SC1 MKNRNRMIVNCVTASLMYYWSLPALAEQSSSEIKIVRDEYGMPHIYANDTWHLFYGYGYVVAQDRLFQMEMARRSTQGTVAEVLGKDFVKFDKDIRRNYWPDAIRAQIAALSPEDMSILQGYADGMNAWIDKVNTNPETLLPKQFNTFGFTPKRWEPFDVAMIFVGTMANRFSDSTSEIDNLALLTALKDKYGVSQGMAVFNQLKWLVNPSAPTTIAVQESNYPLKFNQQNSQTAALLPRYDLPAPMLDRPAKGADGALLALTAGKNRETIAAQFAQGGANGLAGYPTTSNMWVIGKSKAQDAKAIMVNGPQFGWYAPAYTYGIGLHGAGYDVTGNTPFAYPGLVFGHNGVISWGSTAGFGDDVDIFAERLSAEKPGYYLHNGKWVKMLSREETITVKNGQAETFTVWRTVHGNILQTDQTTQTAYAKSRAWDGKEVASLLAWTHQMKAKNWQEWTQQAAKQALTINWYYADVNGNIGYVHTGAYPDRQSGHDPRLPVPGTGKWDWKGLLPFEMNPKVYNPQSGYIANWNNSPQKDYPASDLFAFLWGGADRVTEIDRLLEQKPRLTADQAWDVIRQTSRQDLNLRLFLPTLQAATSGLTQSDPRRQLVETLTRWDGINLLNDDGKTWQQPGSAILNVWLTSMLKRTVVAAVPMPFDKWYSASGYETTQDGPTGSLNISVGAKILYEAVQGDKSPIPQAVDLFAGKPQQEVVLAALEDTWETLSKRYGNNVSNWKTPAMALTFRANNFFGVPQAAAEETRHQAEYQNRGTENDMIVFSPTTSDRPVLAWDVVAPGQSGFIAPDGTVDKHYEDQLKMYENFGRKSLWLTKQDVEAHKESQEVLHVQR train_WT_idx003439 train +l-tryptophan CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MKNRNRMIVNCVTASLMYYWSLPALAEQSSSEIKIVRDEYGMPHIYANDTWHLFYGYGYVVAQDRLFQMEMARRSTQGTVAEVLGKDFVKFDKDIRRNYWPDAIRAQIAALSPEDMSILQGYADGMNAWIDKVNTNPETLLPKQFNTFGFTPKRWEPFDVAMIFVGTMANRFSDSTSEIDNLALLTALKDKYGVSQGMAVFNQLKWLVNPSAPTTIAVQESNYPLKFNQQNSQTAALLPRYDLPAPMLDRPAKGADGALLALTAGKNRETIAAQFAQGGANGLAGYPTTSNMWVIGKSKAQDAKAIMVNGPQFGWYAPAYTYGIGLHGAGYDVTGNTPFAYPGLVFGHNGVISWGSTAGFGDDVDIFAERLSAEKPGYYLHNGKWVKMLSREETITVKNGQAETFTVWRTVHGNILQTDQTTQTAYAKSRAWDGKEVASLLAWTHQMKAKNWQEWTQQAAKQALTINWYYADVNGNIGYVHTGAYPDRQSGHDPRLPVPGTGKWDWKGLLPFEMNPKVYNPQSGYIANWNNSPQKDYPASDLFAFLWGGADRVTEIDRLLEQKPRLTADQAWDVIRQTSRQDLNLRLFLPTLQAATSGLTQSDPRRQLVETLTRWDGINLLNDDGKTWQQPGSAILNVWLTSMLKRTVVAAVPMPFDKWYSASGYETTQDGPTGSLNISVGAKILYEAVQGDKSPIPQAVDLFAGKPQQEVVLAALEDTWETLSKRYGNNVSNWKTPAMALTFRANNFFGVPQAAAEETRHQAEYQNRGTENDMIVFSPTTSDRPVLAWDVVAPGQSGFIAPDGTVDKHYEDQLKMYENFGRKSLWLTKQDVEAHKESQEVLHVQR train_WT_idx003442 train +5-methoxy-dl-tryptophan CCOC(=O)Cc1ccccc1 MKNRNRMIVNCVTASLMYYWSLPALAEQSSSEIKIVRDEYGMPHIYANDTWHLFYGYGYVVAQDRLFQMEMARRSTQGTVAEVLGKDFVKFDKDIRRNYWPDAIRAQIAALSPEDMSILQGYADGMNAWIDKVNTNPETLLPKQFNTFGFTPKRWEPFDVAMIFVGTMANRFSDSTSEIDNLALLTALKDKYGVSQGMAVFNQLKWLVNPSAPTTIAVQESNYPLKFNQQNSQTAALLPRYDLPAPMLDRPAKGADGALLALTAGKNRETIAAQFAQGGANGLAGYPTTSNMWVIGKSKAQDAKAIMVNGPQFGWYAPAYTYGIGLHGAGYDVTGNTPFAYPGLVFGHNGVISWGSTAGFGDDVDIFAERLSAEKPGYYLHNGKWVKMLSREETITVKNGQAETFTVWRTVHGNILQTDQTTQTAYAKSRAWDGKEVASLLAWTHQMKAKNWQEWTQQAAKQALTINWYYADVNGNIGYVHTGAYPDRQSGHDPRLPVPGTGKWDWKGLLPFEMNPKVYNPQSGYIANWNNSPQKDYPASDLFAFLWGGADRVTEIDRLLEQKPRLTADQAWDVIRQTSRQDLNLRLFLPTLQAATSGLTQSDPRRQLVETLTRWDGINLLNDDGKTWQQPGSAILNVWLTSMLKRTVVAAVPMPFDKWYSASGYETTQDGPTGSLNISVGAKILYEAVQGDKSPIPQAVDLFAGKPQQEVVLAALEDTWETLSKRYGNNVSNWKTPAMALTFRANNFFGVPQAAAEETRHQAEYQNRGTENDMIVFSPTTSDRPVLAWDVVAPGQSGFIAPDGTVDKHYEDQLKMYENFGRKSLWLTKQDVEAHKESQEVLHVQR train_WT_idx003443 train +5-methyltryptophan O=C([O-])C1=C(C[n+]2ccccc2)CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MKNRNRMIVNCVTASLMYYWSLPALAEQSSSEIKIVRDEYGMPHIYANDTWHLFYGYGYVVAQDRLFQMEMARRSTQGTVAEVLGKDFVKFDKDIRRNYWPDAIRAQIAALSPEDMSILQGYADGMNAWIDKVNTNPETLLPKQFNTFGFTPKRWEPFDVAMIFVGTMANRFSDSTSEIDNLALLTALKDKYGVSQGMAVFNQLKWLVNPSAPTTIAVQESNYPLKFNQQNSQTAALLPRYDLPAPMLDRPAKGADGALLALTAGKNRETIAAQFAQGGANGLAGYPTTSNMWVIGKSKAQDAKAIMVNGPQFGWYAPAYTYGIGLHGAGYDVTGNTPFAYPGLVFGHNGVISWGSTAGFGDDVDIFAERLSAEKPGYYLHNGKWVKMLSREETITVKNGQAETFTVWRTVHGNILQTDQTTQTAYAKSRAWDGKEVASLLAWTHQMKAKNWQEWTQQAAKQALTINWYYADVNGNIGYVHTGAYPDRQSGHDPRLPVPGTGKWDWKGLLPFEMNPKVYNPQSGYIANWNNSPQKDYPASDLFAFLWGGADRVTEIDRLLEQKPRLTADQAWDVIRQTSRQDLNLRLFLPTLQAATSGLTQSDPRRQLVETLTRWDGINLLNDDGKTWQQPGSAILNVWLTSMLKRTVVAAVPMPFDKWYSASGYETTQDGPTGSLNISVGAKILYEAVQGDKSPIPQAVDLFAGKPQQEVVLAALEDTWETLSKRYGNNVSNWKTPAMALTFRANNFFGVPQAAAEETRHQAEYQNRGTENDMIVFSPTTSDRPVLAWDVVAPGQSGFIAPDGTVDKHYEDQLKMYENFGRKSLWLTKQDVEAHKESQEVLHVQR train_WT_idx003445 train +6-methyltryptophan CC(O)=N[C@@H](CSCc1c(C)c(=O)n2c(=O)c(C)c(C)n12)C(O)=N[C@H]1[C@@H](OC2[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O MSELRLMAVHAHPDDESSKGAATTARYAAEGARVMVVTLTGGERGDILNPAMDLPEVHGRIAEVRRDEMAKAAEILGVEHHWLGFVDSGLPEGDPLPPLPDGCFALVPLEEPVKRLVRVIREFRPHVMTTYDENGGYPHPDHIRCHQVSVAAYEAAADHLLYPDAGEPWAVQKLYYNHGFLRQRMQLLQEEFAKNGQEGPFAKWLEHWDPDNDVFANRVTTRVHCAEYFHQRDDALRAHATQIDPKGDFFHAPIEWQQRLWPTEEFELARARVPVTLPEDDLFKGVEP train_WT_idx003446 train +l-1-methyltryptophan N=C(O)N[C@@H](O)C(=O)[O-] MATSAAARFLAALAGAAVLLVLLGGAAGAVVGHDDDAAAARRTMEEFAGFPASDYRGDGGGGSGGSSPFYVDSDGLQRQIDELASFSDSPVPSVTRVLYSDKDVQARRYIKGIMNQLGLSIREDAVGNIFGRWEGSEAGLGAVATGSHVDAIPFSGKYDGVVGVLGALEAIRMLKRSGFQPKRSLEVIMFTSEEPTRFGISCLGSRLMAGSEELARSLKETVDNQNVSFFDAADSAGYKMHPEELHNVFLKKDDYFAFVELHIEQGPILEKEGIKIGVVTAIAAPASIKVEFEGNGGHAGAVLMPARNDAGLAAAELALAVEKHVLESGSIDTVGTVGILQLHPGAINSIPSKSHVEIDVRDIDEKRRNNVIEKVHQSAIEISKNRGVLLSEFKIINQDPPALSDKSVISAMEFAAKQLNLEYKLMISRAYHDSLFMARISPMGMIFIPCYKGYSHKPEEYASPEDMANGVKVLALAMARLSLQ train_WT_idx003447 train +1-methyl-d-tryptophan N=C(O)N=C(O)NC(=O)O MTETEIFAYIEAASIAIGIPLEPARARAVAHHFSRTALLAEMLESVPLSPESELAEIYRPAPFPAEDI train_WT_idx003448 train +d-tryptophan N=C(O)N=C(O)NC(=O)O MKTVEIIEGIASGRTSARDVCEEALATIGATDGLINAFTCRTVERARAEADAIDVRRARGEVLPPLAGLPYAVKNLFDIEGVTTLAGSKINRTLPPARADAVLVQRLKAAGAVLLGGLNMDEFAYGFTTENTHYGPTRNPHDTGRIAGGSSGGSGAAIAAGQVPLSLGSDTNGSIRVPASLCGVWGLKPTFGRLSRRGTYPFVHSIDHLGPLADSVEGLALAYDAMQGPDPLDPGCSASRIQPSVPVLSQGIAGLRIGVLGGWFRDNAGPAARAAVDVAALTLGASEVVMWPDAEIGRAAAFVITASEGGCLHLDDLRIRPQDFEPLSVDRFISGVLQPVAWYLRAQRFRRVYRDKVNALFRDWDILIAPATPISAPAIGTEWIEVNGTRHPCRPAMGLLTQPVSFAGCPVVAAPTWPGENDGMPIGVQLIAAPWNESLCLRAGKVLQDTGIARLKC train_WT_idx003449 train +d-tryptophan N=C(O)N=C(O)N[N+](=O)[O-] MTETEIFAYIEAASIAIGIPLEPARARAVAHHFSRTALLAEMLESVPLSPESELAEIYRPAPFPAEDI train_WT_idx003450 train +l-tryptophan N=C(O)N=C(O)N[N+](=O)[O-] MKTVEIIEGIASGRTSARDVCEEALATIGATDGLINAFTCRTVERARAEADAIDVRRARGEVLPPLAGLPYAVKNLFDIEGVTTLAGSKINRTLPPARADAVLVQRLKAAGAVLLGGLNMDEFAYGFTTENTHYGPTRNPHDTGRIAGGSSGGSGAAIAAGQVPLSLGSDTNGSIRVPASLCGVWGLKPTFGRLSRRGTYPFVHSIDHLGPLADSVEGLALAYDAMQGPDPLDPGCSASRIQPSVPVLSQGIAGLRIGVLGGWFRDNAGPAARAAVDVAALTLGASEVVMWPDAEIGRAAAFVITASEGGCLHLDDLRIRPQDFEPLSVDRFISGVLQPVAWYLRAQRFRRVYRDKVNALFRDWDILIAPATPISAPAIGTEWIEVNGTRHPCRPAMGLLTQPVSFAGCPVVAAPTWPGENDGMPIGVQLIAAPWNESLCLRAGKVLQDTGIARLKC train_WT_idx003451 train +l-tryptophan N=C(O)N=C([O-])CC(=O)O MTETEIFAYIEAASIAIGIPLEPARARAVAHHFSRTALLAEMLESVPLSPESELAEIYRPAPFPAEDI train_WT_idx003452 train +l-tryptophan N=C(O)N=C([O-])CC(=O)O MKTVEIIEGIASGRTSARDVCEEALATIGATDGLINAFTCRTVERARAEADAIDVRRARGEVLPPLAGLPYAVKNLFDIEGVTTLAGSKINRTLPPARADAVLVQRLKAAGAVLLGGLNMDEFAYGFTTENTHYGPTRNPHDTGRIAGGSSGGSGAAIAAGQVPLSLGSDTNGSIRVPASLCGVWGLKPTFGRLSRRGTYPFVHSIDHLGPLADSVEGLALAYDAMQGPDPLDPGCSASRIQPSVPVLSQGIAGLRIGVLGGWFRDNAGPAARAAVDVAALTLGASEVVMWPDAEIGRAAAFVITASEGGCLHLDDLRIRPQDFEPLSVDRFISGVLQPVAWYLRAQRFRRVYRDKVNALFRDWDILIAPATPISAPAIGTEWIEVNGTRHPCRPAMGLLTQPVSFAGCPVVAAPTWPGENDGMPIGVQLIAAPWNESLCLRAGKVLQDTGIARLKC train_WT_idx003453 train +5-methyltryptophan CC(O)=N[C@@H](CCCN)C(=O)O MKNKLPPFIEIYRALIATPSISATEEALDQSNADLITLLADWFKDLGFNVEVQPVPGTRNKFNMLASIGQGAGGLLLAGHTDTVPFDDGRWTRDPFTLTEHDGKLYGLGTADMKGFFAFILDALRDVDVTKLKKPLYILATADEETSMAGARYFAETTALRPDCAIIGEPTSLQPVRAHKGHISNAIRIQGQSGHSSDPARGVNAIELMHDAIGHILQLRDNLKERYHYEAFTVPYPTLNLGHIHGGDASNRICACCELHMDIRPLPGMTLNELNGLLNDALAPVSERWPGRLTVDELHPPIPGYECPPNHQLVEVVEKLLGAKTEVVNYCTEAPFIQTLCPTLVLGPGSINQAHQPDEYLETRFIKPTRELITQVIHHFCWH train_WT_idx003454 train +5-hydroxy-l-tryptophan CC(O)=N[C@@H](CCC(=N)O)C(=O)O MKNKLPPFIEIYRALIATPSISATEEALDQSNADLITLLADWFKDLGFNVEVQPVPGTRNKFNMLASIGQGAGGLLLAGHTDTVPFDDGRWTRDPFTLTEHDGKLYGLGTADMKGFFAFILDALRDVDVTKLKKPLYILATADEETSMAGARYFAETTALRPDCAIIGEPTSLQPVRAHKGHISNAIRIQGQSGHSSDPARGVNAIELMHDAIGHILQLRDNLKERYHYEAFTVPYPTLNLGHIHGGDASNRICACCELHMDIRPLPGMTLNELNGLLNDALAPVSERWPGRLTVDELHPPIPGYECPPNHQLVEVVEKLLGAKTEVVNYCTEAPFIQTLCPTLVLGPGSINQAHQPDEYLETRFIKPTRELITQVIHHFCWH train_WT_idx003456 train +3-hydroxyanthranilate CC(O)=N[C@@H](CC(C)C)C(=O)O MKNKLPPFIEIYRALIATPSISATEEALDQSNADLITLLADWFKDLGFNVEVQPVPGTRNKFNMLASIGQGAGGLLLAGHTDTVPFDDGRWTRDPFTLTEHDGKLYGLGTADMKGFFAFILDALRDVDVTKLKKPLYILATADEETSMAGARYFAETTALRPDCAIIGEPTSLQPVRAHKGHISNAIRIQGQSGHSSDPARGVNAIELMHDAIGHILQLRDNLKERYHYEAFTVPYPTLNLGHIHGGDASNRICACCELHMDIRPLPGMTLNELNGLLNDALAPVSERWPGRLTVDELHPPIPGYECPPNHQLVEVVEKLLGAKTEVVNYCTEAPFIQTLCPTLVLGPGSINQAHQPDEYLETRFIKPTRELITQVIHHFCWH train_WT_idx003457 train +beta-carotene CSCC[C@H](N=C(C)O)C(=O)O MKNKLPPFIEIYRALIATPSISATEEALDQSNADLITLLADWFKDLGFNVEVQPVPGTRNKFNMLASIGQGAGGLLLAGHTDTVPFDDGRWTRDPFTLTEHDGKLYGLGTADMKGFFAFILDALRDVDVTKLKKPLYILATADEETSMAGARYFAETTALRPDCAIIGEPTSLQPVRAHKGHISNAIRIQGQSGHSSDPARGVNAIELMHDAIGHILQLRDNLKERYHYEAFTVPYPTLNLGHIHGGDASNRICACCELHMDIRPLPGMTLNELNGLLNDALAPVSERWPGRLTVDELHPPIPGYECPPNHQLVEVVEKLLGAKTEVVNYCTEAPFIQTLCPTLVLGPGSINQAHQPDEYLETRFIKPTRELITQVIHHFCWH train_WT_idx003458 train +beta-carotene CC(O)=NC(CO)C(=O)O MKNKLPPFIEIYRALIATPSISATEEALDQSNADLITLLADWFKDLGFNVEVQPVPGTRNKFNMLASIGQGAGGLLLAGHTDTVPFDDGRWTRDPFTLTEHDGKLYGLGTADMKGFFAFILDALRDVDVTKLKKPLYILATADEETSMAGARYFAETTALRPDCAIIGEPTSLQPVRAHKGHISNAIRIQGQSGHSSDPARGVNAIELMHDAIGHILQLRDNLKERYHYEAFTVPYPTLNLGHIHGGDASNRICACCELHMDIRPLPGMTLNELNGLLNDALAPVSERWPGRLTVDELHPPIPGYECPPNHQLVEVVEKLLGAKTEVVNYCTEAPFIQTLCPTLVLGPGSINQAHQPDEYLETRFIKPTRELITQVIHHFCWH train_WT_idx003459 train +beta-carotene CC(=O)[O-] MKNKLPPFIEIYRALIATPSISATEEALDQSNADLITLLADWFKDLGFNVEVQPVPGTRNKFNMLASIGQGAGGLLLAGHTDTVPFDDGRWTRDPFTLTEHDGKLYGLGTADMKGFFAFILDALRDVDVTKLKKPLYILATADEETSMAGARYFAETTALRPDCAIIGEPTSLQPVRAHKGHISNAIRIQGQSGHSSDPARGVNAIELMHDAIGHILQLRDNLKERYHYEAFTVPYPTLNLGHIHGGDASNRICACCELHMDIRPLPGMTLNELNGLLNDALAPVSERWPGRLTVDELHPPIPGYECPPNHQLVEVVEKLLGAKTEVVNYCTEAPFIQTLCPTLVLGPGSINQAHQPDEYLETRFIKPTRELITQVIHHFCWH train_WT_idx003460 train +beta-carotene [Zn+2] MSCPVIELTQQLIRRPSLSPDDAGCQALLIERLQAIGFTVERMDFADTQNFWAWRGQGETLAFAGHTDVVPPGDADRWINPPFEPTIRDGMLFGRGAADMKGSLAAMVVAAERFVAQHPNHTGRLAFLITSDEEASAHNGTVKVVEALMARNERLDYCLVGEPSSIEVVGDVVKNGRRGSLTCNLTIHGVQGHVAYPHLADNPVHRAAPFLNELVAIEWDQGNEFFPATSMQIANIQAGTGSNNVIPGELFVQFNFRFSTELTDEMIKAQVLALLEKHQLRYTVDWWLSGQPFLTARGKLVDAVVNAVEHYNEIKPQLLTTGGTSDGRFIARMGAQVVELGPVNATIHKINECVNAADLQLLARMYQRIMEQLVA train_WT_idx003461 train +nitroethane N[C@@H](CC(=O)O)C(O)=N[C@@H](CO)C(=O)O MSCPVIELTQQLIRRPSLSPDDAGCQALMIERLRKIGFTIEHMDFGDTQNFWAWRGRGETLAFAGHTDVVPAGDVDRWINPPFEPTIRDGMLFGRGAADMKGSLAAMVVAAERFVAQHPHHRGRLAFLITSDEEASAKNGTVKVVEALMARNERLDYCLVGEPSSTEIVGDVVKNGRRGSLTCNLTIHGVQGHVAYPHLADNPVHRAAPFLNELVAIEWDRGNDFFPATSMQVANIQAGTGSNNVIPGELFVQFNFRFSTELTDEMIKERVHALLEKHQLRYTVDWWLSGQPFLTARGKLVDAVVNAIEHYNEIKPQLLTTGGTSDGRFIARMGAQVVELGPVNATIHKINECVNAADLQLLARMYQRIMEQLVA train_WT_idx003462 train +nitroethane N[C@@H](CCC[C@H](N=C(O)CCC(=O)O)C(=O)O)C(=O)O MKEKVVSLAQDLIRRPSISPNDEGCQQIIAERLEKLGFQIEWMPFNDTLNLWAKHGTSEPVIAFAGHTDVVPTGDENQWSSPPFSAEIIDGMLYGRGAADMKGSLAAMIVAAEEYVKANPNHKGTIALLITSDEEATAKDGTIHVVETLMARDEKITYCMVGEPSSAKNLGDVVKNGRRGSITGNLYIQGIQGHVAYPHLAENPIHKAALFLQELTTYQWDKGNEFFPPTSLQIANIHAGTGSNNVIPAELYIQFNLRYCTEVTDEIIKQKVAEMLEKHNLKYRIEWNLSGKPFLTKPGKLLDSITSAIEETIGITPKAETGGGTSDGRFIALMGAEVVEFGPLNSTIHKVNECVSVEDLGKCGEIYHKMLVNLLDS train_WT_idx003463 train +1-nitropropane [Zn+2] MKEKVVSLAQDLIRRPSISPNDEGCQQIIAERLEKLGFQIEWMPFNDTLNLWAKHGTSEPVIAFAGHTDVVPTGDENQWSSPPFSAEIIDGMLYGRGAADMKGSLAAMIVAAEEYVKANPNHKGTIALLITSDEEATAKDGTIHVVETLMARDEKITYCMVGEPSSAKNLGDVVKNGRRGSITGNLYIQGIQGHVAYPHLAENPIHKAALFLQELTTYQWDKGNEFFPPTSLQIANIHAGTGSNNVIPAELYIQFNLRYCTEVTDEIIKQKVAEMLEKHNLKYRIEWNLSGKPFLTKPGKLLDSITSAIEETIGITPKAETGGGTSDGRFIALMGAEVVEFGPLNSTIHKVNECVSVEDLGKCGEIYHKMLVNLLDS train_WT_idx003464 train +1-nitropropane N=C(O)CC[C@H](N)C(=O)O MEFFKKTALAALVMGFSGAALALPNITILATGGTIAGGGDSATKSNYTVGKVGVENLVNAVPQLKDIANVKGEQVVNIGSQDMNDNVWLTLAKKINTDCDKTDGFVITHGTDTMEETAYFLDLTVKCDKPVVMVGAMRPSTSMSADGPFNLYNAVVTAADKASANRGVLVVMNDTVLDGRDVTKTNTTDVATFKSVNYGPLGYIHNGKIDYQRTPARKHTSDTPFDVSKLNELPKVGIVYNYANASDLPAKALVDAGYDGIVSAGVGNGNLYKSVFDTLATAAKTGTAVVRSSRVPTGATTQDAEVDDAKYGFVASGTLNPQKARVLLQLALTQTKDPQQIQQIFNQY train_WT_idx003465 train +1-nitrobutane N=C(O)CC[C@H](N)C(=O)O MLDANKLQQAVDQAYTQFHSLNGGQNADYIPFLANVPGQLAAVAIVTCDGNVYSAGDSDYRFALESISKVCTLALALEDVGPQAVQDKIGADPTGLPFNSVIALELHGGKPLSPLVNAGAIATTSLINAENVEQRWQRILHIQQQLAGEQVALSDEVNQSEQTTNFHNRAIAWLLYSAGYLYCDAMEACDVYTRQCSTLLNTIELATLGATLAAGGVNPLTHKRVLQADNVPYILAEMMMEGLYGRSGDWAYRVGLPGKSGVGGGILAVVPGVMGIAAFSPPLDEDGNSVRGQKMVASVAKQLGYNVFKG train_WT_idx003467 train +1-nitrohexane N=C(O)CC[C@H](N)C(=O)O MAVAMDNAILENILRQVRPLIGQGKVADYIPALATVDGSRLGIAICTVDGQLFQAGDAQERFSIQSISKVLSLVVAMRHYSEEEIWQRVGKDPSGSPFNSLVQLEMEQGIPRNPFINAGALVVCDMLQGRLSAPRQRMLEVVRGLSGVSDISYDTVVARSEFEHSARNAAIAWLMKSFGNFHHDVTTVLQNYFHYCALKMSCVELARTFVFLANQGKAIHIDEPVVTPMQARQINALMATSGMYQNAGEFAWRVGLPAKSGVGGGIVAIVPHEMAIAVWSPELDDAGNSLAGIAVLEQLTKQLGRSVY train_WT_idx003468 train +1-nitrohexane N=C(O)CC[C@H](N)C(=O)O MKELIKEHQKDINPALQLHDWVEYYRPFAANGQSANYIPALGKVNDSQLGICVLEPDGTMIHAGDWNVSFTMQSISKVISFIAACMSRGIPYVLDRVDVEPTGDAFNSIIRLEINKPGKPFNPMINAGALTIASILPGESAYEKLEFLYSVMETLIGKRPRIHEEVFRSEWETAHRNRALAYYLKETNFLEAEVEETLEVYLKQCAMESTTEDIALIGLILAHDGYHPIRHEQVIPKDVAKLAKALMLTCGMYNASGKYAAFVGVPAKSGVSGGIMALVPPSARREQPFQSGCGIGIYGPAIDEYGNSLTGGMLLKHMAQEWELSIF train_WT_idx003469 train +ethyl nitronate N=C(O)CC[C@H](N)C(=O)O MVCQHNDELEALVKKAKKVTDKGEVASYIPALAKADKHDLSVAIYYSNNVCLSAGDVEKTFTLQSISKVLSLALVLMEYGKDKVFSYVGQEPTGDPFNSIIKLETVNPSKPLNPMINAGALVVTSLIRGRTVKERLDYLLSFIRRLTNNQEITYCREVAESEYSTSMINRAMCYYMKQYGIFEDDVEAVMDLYTKQCAIEMNSLDLAKIGSVFALNGRHPETGEQVISKDVARICKTFMVTCGMYNASGEFAIKVGIPAKSGVSGGIMGISPYDFGIGIFGPALDEKGNSIAGVKLLEIMSEMYRLSIF train_WT_idx003470 train +indole-3-acetamide C=CC(=N)O MRHGDISSSNDTVGVAVVNYKMPRLHTAAEVLDNARKIAEMIVGMKQGLPGMDLVVFPEYSLQGIMYDPAEMMETAVAIPGEETEIFSRACRKANVWGVFSLTGERHEEHPRKAPYNTLVLIDNNGEIVQKYRKIIPWCPIEGWYPGGQTYVSEGPKGMKISLIICDDGNYPEIWRDCAMKGAELIVRCQGYMYPAKDQQVMMAKAMAWANNCYVAVANAAGFDGVYSYFGHSAIIGFDGRTLGECGEEEMGIQYAQLSLSQIRDARANDQSQNHLFKILHRGYSGLQASGDGDRGLAECPFEFYRTWVTDAEKARENVERLTRSTTGVAQCPVGRLPYEGLEKEA train_WT_idx003471 train +indolepyruvate CC(=N)O MRHGDISSSNDTVGVAVVNYKMPRLHTAAEVLDNARKIAEMIVGMKQGLPGMDLVVFPEYSLQGIMYDPAEMMETAVAIPGEETEIFSRACRKANVWGVFSLTGERHEEHPRKAPYNTLVLIDNNGEIVQKYRKIIPWCPIEGWYPGGQTYVSEGPKGMKISLIICDDGNYPEIWRDCAMKGAELIVRCQGYMYPAKDQQVMMAKAMAWANNCYVAVANAAGFDGVYSYFGHSAIIGFDGRTLGECGEEEMGIQYAQLSLSQIRDARANDQSQNHLFKILHRGYSGLQASGDGDRGLAECPFEFYRTWVTDAEKARENVERLTRSTTGVAQCPVGRLPYEGLEKEA train_WT_idx003472 train +l-tryptophan NO MRHGDISSSNDTVGVAVVNYKMPRLHTAAEVLDNARKIAEMIVGMKQGLPGMDLVVFPEYSLQGIMYDPAEMMETAVAIPGEETEIFSRACRKANVWGVFSLTGERHEEHPRKAPYNTLVLIDNNGEIVQKYRKIIPWCPIEGWYPGGQTYVSEGPKGMKISLIICDDGNYPEIWRDCAMKGAELIVRCQGYMYPAKDQQVMMAKAMAWANNCYVAVANAAGFDGVYSYFGHSAIIGFDGRTLGECGEEEMGIQYAQLSLSQIRDARANDQSQNHLFKILHRGYSGLQASGDGDRGLAECPFEFYRTWVTDAEKARENVERLTRSTTGVAQCPVGRLPYEGLEKEA train_WT_idx003473 train +o2 N=C(N)O MKLSPREVEKLGLHNAGYLAQKRLARGVRLNYTEAVALIASQIMEYARDGEKTVAQLMCLGQHLLGRRQVLPAVPHLLNAVQVEATFPDGTKLVTVHDPISRENGELQEALFGSLLPVPSLDKFAETKEDNRIPGEILCEDECLTLNIGRKAVILKVTSKGDRPIQVGSHYHFIEVNPYLTFDRRKAYGMRLNIAAGTAVRFEPGDCKSVTLVSIEGNKVIRGGNAIADGPVNETNLEAAMHAVRSKGFGHEEEKDASEGFTKEDPNCPFNTFIHRKEYANKYGPTTGDKIRLGDTNLLAEIEKDYALYGDECVFGGGKVIRDGMGQSCGHPPAISLDTVITNAVIIDYTGIIKADIGIKDGLIASIGKAGNPDIMNGVFSNMIIGANTEVIAGEGLIVTAGAIDCHVHYICPQLVYEAISSGITTLVGGGTGPAAGTRATTCTPSPTQMRLMLQSTDDLPLNFGFTGKGSSSKPDELHEIIKAGAMGLKLHEDWGSTPAAIDNCLTIAEHHDIQINIHTDTLNEAGFVEHSIAAFKGRTIHTYHSEGAGGGHAPDIIKVCGIKNVLPSSTNPTRPLTSNTIDEHLDMLMVCHHLDREIPEDLAFAHSRIRKKTIAAEDVLNDIGAISIISSDSQAMGRVGEVISRTWQTADKMKAQTGPLKCDSSDNDNFRIRRYIAKYTINPAIANGFSQYVGSVEVGKLADLVMWKPSFFGTKPEMVIKGGMVAWADIGDPNASIPTPEPVKMRPMYGTLGKAGGALSIAFVSKAALDQRVNVLYGLNKRVEAVSNVRKLTKLDMKLNDALPEITVDPESYTVKADGKLLCVSEATTVPLSRNYFLF train_WT_idx003475 train +o2 N=C(N)O MELTPREKDKLLLFTAALVAERRLARGLKLNYPESVALISAFIMEGARDGKSVASLMEEGRHVLTREQVMEGVPEMIPDIQVEATFPDGSKLVTVHNPII train_WT_idx003476 train +ctp N=C(N)O MIPGEYHVKPGQIALNTGRATCRVVVENHGDRPIQVGSHYHFAEVNPALKFDRQQAAGYRLNIPAGTAVRFEPGQKREVELVAFAGHRAVFGFRGEVMGPLEVNDE train_WT_idx003477 train +d-chiro-inositol N=C(O)NCCC(=O)O MAGAEWKSLEECLEKHLPLPDLQEVKRVLYGKELRKLDLPREAFEAASREDFELQGYAFEAAEEQLRRPRIVHVGLVQNRIPLPANAPVAEQVSALHRRIKAIVEVAAMCGVNIICFQEAWTMPFAFCTREKLPWTEFAESAEDGPTTRFCQKLAKNHDMVVVSPILERDSEHGDVLWNTAVVISNSGAVLGKTRKNHIPRVGDFNESTYYMEGNLGHPVFQTQFGRIAVNICYGRHHPLNWLMYSINGAEIIFNPSATIGALSESLWPIEARNAAIANHCFTCAINRVGTEHFPNEFTSGDGKKAHQDFGYFYGSSYVAAPDSSRTPGLSRSRDGLLVAKLDLNLCQQVNDVWNFKMTGRYEMYARELAEAVKSNYSPTIVKE train_WT_idx003478 train +2-oxoglutarate N=C(O)NC(=N)O MDAMVETNRHFIDADPYPWPYNGALRPDNTALIIIDMQTDFCGKGGYVDHMGYDLSLVQAPIEPIKRVLAAMRAKGYHIIHTREGHRPDLADLPANKRWRSQRIGAGIGDPGPCGRILTRGEPGWDIIPELYPIEGETIIDKPGKGSFCATDLELVLNQKRIENIILTGITTDVCVSTTMREANDRGYECLLLEDCCGATDYGNHLAAIKMVKMQGGVFGSVSNSAALVEALP train_WT_idx003479 train +l-ascorbate CSCC[C@H](N=CO)C(O)=N[C@@H](C)C(O)=N[C@@H](CO)C(=O)O MAVCNCFLQAPPLSRILLPVLSRRATTLSAGYGRLKSTVTFCSTVNRTSPLTSSVRAEVKRVSRKDDKVASATDVQFETPLKIVEYPDPILRAKNKRIDIFDENLKNLVDAMFDVMYKTDGIGLSAPQVGLNVQLMVFNPAGEPGEGKEIVLVNPKIKKYSDKLVPFDEGCLSFPGIYAEVVRPQSVKIDARDITGERFSISLSRLPARIFQHEYDHLEGVLFFDRMTDQVLDSIREELEALEKKYEEKTGLPSPERVEARQKRKAGVGFGKR train_WT_idx003481 train +2-oxoglutarate CCCCC/C=C\C/C=C\CCCCCCCC(O)=NCCO MGKYQVMKRASEVDLSTVKYKAETMKAPHLTGLSFKLFVNLLEAPLIGSLIVDYLKKDNGMTKIFRNTVIPEEPMFRPEFPSQEPEHDVVIVGEDESPIDRLETALKCLPQYDPSRSLHADPVSSFRYWKIRDYAYAYRSKLTTPLQVAKRIISIIEEFGYDKPPTPFLIRFDANEVIKQAEASTRRFEQGNPISVLDGIFVTIKDDIDCLPHPTNGGTTWLHEDRSVEKDSAVVSKLRSCGAILLGKANMHELGMGTTGNNSNYGTTRNPHDPKRYTGGSSSGSAAIVAAGLCSAALGTDGGGSVRIPSALCGITGLKTTYGRTDMTGSLCEGGTVEIIGPLASSLEDAFLVYAAILGSSSADRYNLKPSPPCFPKLLSHNGSNAIGSLRLGKYTKWFNDVSSSDISDKCEDILKLLSNNHGCKVVEIVVPELEEMRAAHVISIGSPTLSSLTPYCEAGKNSKLSYDTRTSFAIFRSFSASDYIAAQCLRRRLMEYHLNIFKDVDVIVTPTTGMTAPVIPPDALKNGETNIQVTTDLMRFVLAANLLGFPAISVPVGYDKEGLPIGLQIMGRPWAEATVLGLAAAVEELAPVTKKPAIFYDILNTN train_WT_idx003482 train +2-oxoglutarate CCCCCCCCCCCC(O)=NCCO MGKYQVMKRASEVDLSTVKYKAETMKAPHLTGLSFKLFVNLLEAPLIGSLIVDYLKKDNGMTKIFRNTVIPEEPMFRPEFPSQEPEHDVVIVGEDESPIDRLETALKCLPQYDPSRSLHADPVSSFRYWKIRDYAYAYRSKLTTPLQVAKRIISIIEEFGYDKPPTPFLIRFDANEVIKQAEASTRRFEQGNPISVLDGIFVTIKDDIDCLPHPTNGGTTWLHEDRSVEKDSAVVSKLRSCGAILLGKANMHELGMGTTGNNSNYGTTRNPHDPKRYTGGSSSGSAAIVAAGLCSAALGTDGGGSVRIPSALCGITGLKTTYGRTDMTGSLCEGGTVEIIGPLASSLEDAFLVYAAILGSSSADRYNLKPSPPCFPKLLSHNGSNAIGSLRLGKYTKWFNDVSSSDISDKCEDILKLLSNNHGCKVVEIVVPELEEMRAAHVISIGSPTLSSLTPYCEAGKNSKLSYDTRTSFAIFRSFSASDYIAAQCLRRRLMEYHLNIFKDVDVIVTPTTGMTAPVIPPDALKNGETNIQVTTDLMRFVLAANLLGFPAISVPVGYDKEGLPIGLQIMGRPWAEATVLGLAAAVEELAPVTKKPAIFYDILNTN train_WT_idx003483 train +codeine Oc1nc(O)nc(O)n1 MYHIDVFRIPCHSPGDTSGLEDLIETGRVAPADIVAVMGKTEGNGCVNDYTREYATAMLAACLGRHLQLPPHEVEKRVAFVMSGGTEGVLSPHHTVFARRPAIDAHRPAGKRLTLGIAFTRDFLPEEIGRHAQITETAGAVKRAMRDAGIASIDDLHFVQVKCPLLTPAKIASARSRGCAPVTTDTYESMGYSRGASALGIALATEEVPSSMLVDESVLNDWSLSSSLASASAGIELEHNVVIAIGMSEQATSELVIAHGVMSDAIDAASVRRTIESLGIRSDDEMDRIVNVFAKAEASPDGVVRGMRHTMLSDSDINSTRHARAVTGAAIASVVGHGMVYVSGGAEHQGPAGGGPFAVIARA train_WT_idx003484 train +nadh Oc1nc(O)nc(O)n1 MRTTSVGVFKIVTKGPGDVSGLMAMIGSGAIDPKSILAVLGKTEGNGGVNDFTREYAVAALCTALAPQLGLSPEEVEQRIAFVMSGGTEGVLSPHITVFTRREVERRPAGLSGKRLSIGMAHTRDFLPEELGRAAQIAETAAAVKAAMADAGIADPADVHFVQIKCPLLTSDRVEAASARGNKTATTSAYGSMAYSRGASALGVAVALGETGSDISDGDVLRRYDLFSKVASTSAGIELMHNVVIVLGNSAASASEFEIGHAVMNDAIDAAAVTSALKCVGLGVAPQAEAGRELVNIFAKAEASPDGSVRGFRHTMLEDTDISSTRHARAAVGGLIAGLAGTGAVYVSGGAEHQGPAGGGPVAVIARLSD train_WT_idx003485 train +nadh Oc1nc(O)nc(O)n1 MPSLRAHVFRVPADGPDDVAGVEALFASGLQANNIVAVLGKTEGNGCVNDFTRGYATRSFETLFSRYGVDGVSIIMSGGTEGALSPHWTVFARETVETPGERALAIGVSRTPALSPEHLGRREQILLVAEGVKSAMRDAGIDDPADAHFVQIKCPLLTSRRIAEAEAAGRTVATHDTLKSMGLSRGASALGVAVALGEIDATSINDADICTRFDLFSRCASTSSGVELTDHEIIVLGMSAKWSGPLSIDHAVMRDAIDAHSVRKARERLPENSRLAAVLAKAEPDPSGEIDGRRHTMLDDSDIAGTRHARAFVGGVLAGIFGITDLYVSGGAEHQGPPGGGPVAIIVEKEQ train_WT_idx003486 train +nadh Oc1nc(O)nc(O)n1 MPIAKVHRIATASPDDVSGLAAAIATGAIAPAGILAIFGKTEGNGCVNDFSRGFAVQSLQMLLRGHMGAAADEVCLVMSGGTEGGMSPHFLVFERAEGNAPEAAPALAIGRAHTPDLPFEALGRMGQVRMVAQAVRRAMAAAGITDPEDVHFVQVKCPLLTAMRVKEAEARGATTATSDTLKSMGLSRGASALGIALALGEVAEDALSDAVICADYGLWSARASCSSGIELLGHEIVVLGMSEGWSGPLAIAHGVMADAIDVTPVKAALSALGAEAGEATIVLAKAEPSRSGRIRGKRHTMLDDSDISPTRHARAFVAGALAGVVGHTEIYVSGGGEHQGPDGGGPVAVIAARTMG train_WT_idx003487 train +nadh Oc1nc(O)nc(O)n1 MQKVEVFRIPTASPDDISGLATLIDSGKINPAEIVAILGKTEGNGCVNDFTRGFATQSLAMYLAEKLGISREEVVKKVAFIMSGGTEGVMTPHITVFVRKDVQEPAKPGKRLAVGVAFTRDFLPEELGRMEQVNEVARAVKEAMKDAQIDDPRDVHFVQIKCPLLTAERIEDAKRRGKDVVVNDTYKSMAYSRGASALGVALALGEISADKISNEAICHDWNLYSSVASTSAGVELLNDEIIVVGNSTNSASDLVIGHSVMKDAIDADAVRAALKDAGLKFDCCPPAEELAKIVNVLAKAEAASSGTVRGRRNTMLDDSDINHTRSARAVVNAVIASVVGDPMVYVSGGAEHQGPDGGGPIAVIARV train_WT_idx003488 train +nadh [Zn+2] MSFDLIIKNGTVILENEARVVDIAVKGGKIAAIGQDLGDAKEVMDASGLVVSPGMVDAHTHISEPGRSHWEGYETGTRAAAKGGITTMIEMPLNQLPATVDRASIELKFDAAKGKLTIDAAQLGGLVSYNIDRLHELDEVGVVGFKCFVATCGDRGIDNDFRDVNDWQFFKGAQKLGELGQPVLVHCENALICDELGEEAKREGRVTAHDYVASRPVFTEVEAIRRVLYLAKVAGCRLHVCHVSSPEGVEEVTRARQEGQDVTCESCPHYFVLDTDQFEEIGTLAKCSPPIRDLENQKGMWEKLFNGEIDCLVSDHSPCPPEMKAGNIMKAWGGIAGLQSCMDVMFDEAVQKRGMSLPMFGKLMATNAADIFGLQQKGRIAPGKDADFVFIQPNSSYVLTNDDLEYRHKVSPYVGRTIGARITKTILRGDVIYDIEQGFPVAPKGQFILKHQQ train_WT_idx003490 train +fad C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12 MMKGWMKCGLAGAVVLMASFWGGSVRAAGMSLTQVSGPVYVVEDNYYVQENSMVYFGAKGVTVVGATWTPDTARELHKLIKRVSRKPVLEVINTNYHTDRAGGNAYWKSIGAKVVSTRQTRDLMKSDWAEIVAFTRKGLPEYPDLPLVLPNVVHDGDFTLQEGKVRAFYAGPAHTPDGIFVYFPDEQVLYGNCILKEKLGNLSFADVKAYPQTLERLKAMKLPIKTVIGGHDSPLHGPELIDHYEALIKAAPQS train_WT_idx003493 train +fad C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12 MMKGWMKCGLAGAVVLMASFWGGSVRAAGMSLTQVSGPVYVVEDNYYVQENSMVYFGAKGVTVVGATWTPDTARELHKLIKRVSRKPVLEVINTNYHTDRAGGNAYWKSIGAKVVSTRQTRDLMKSDWAEIVAFTRKGLPEYPDLPLVLPNVVHDGDFTLQEGKVRAFYAGPAHTPDGIFVYFPDEQVLYGNCILKEKLGNLSFADVKAYPQTLERLKAMKLPIKTVIGGHDSPLHGPELIDHYEALIKAAPQS train_WT_idx003494 train +nitric oxide O=C(O)C1=C(/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MRSTLLAFALAVALPAAHTSAAEVPLPQLRAYTVDASWLQPMAPLQIADHTWQIGTEDLTALLVQTPDGAVLLDGGMPQMASHLLDNMKARGVTPRDLRLILLSHAHADHAGPVAELKRRTGAKVAANAESAVLLARGGSDDLHFGDGITYPPANADRIVMDGEVITVGGIVFTAHFMAGHTPGSTAWTWTDTRNGKPVRIAYADSLSAPGYQLQGNPRYPHLIEDYRRSFATVRALPCDVLLTPHPGASNWDYAAGARAGAKALTCKAYADAAEQKFDGQLAKETAGAR train_WT_idx003495 train +o2 CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)Cc3cccs3)[C@H]2SC1 MRSTLLAFALAVALPAAHTSAAEVPLPQLRAYTVDASWLQPMAPLQIADHTWQIGTEDLTALLVQTPDGAVLLDGGMPQMASHLLDNMKARGVTPRDLRLILLSHAHADHAGPVAELKRRTGAKVAANAESAVLLARGGSDDLHFGDGITYPPANADRIVMDGEVITVGGIVFTAHFMAGHTPGSTAWTWTDTRNGKPVRIAYADSLSAPGYQLQGNPRYPHLIEDYRRSFATVRALPCDVLLTPHPGASNWDYAAGARAGAKALTCKAYADAAEQKFDGQLAKETAGAR train_WT_idx003496 train +fad CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MRSTLLAFALAVALPAAHTSAAEVPLPQLRAYTVDASWLQPMAPLQIADHTWQIGTEDLTALLVQTPDGAVLLDGGMPQMASHLLDNMKARGVTPRDLRLILLSHAHADHAGPVAELKRRTGAKVAANAESAVLLARGGSDDLHFGDGITYPPANADRIVMDGEVITVGGIVFTAHFMAGHTPGSTAWTWTDTRNGKPVRIAYADSLSAPGYQLQGNPRYPHLIEDYRRSFATVRALPCDVLLTPHPGASNWDYAAGARAGAKALTCKAYADAAEQKFDGQLAKETAGAR train_WT_idx003498 train +nadh CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(=N)[nH]1 MMRKSLCCALLLGISCSALATPVSEKQLAEVVANTITPLMKAQSVPGMAVAVIYQGKPHYYTFGKADIAANKPVTPQTLFELGSISKTFTGVLGGDAIARGEISLDDAVTRYWPQLTGKQWQGIRMLDLATYTAGGLPLQVPDEVTDNASLLRFYQNWQPQWKPGTTRLYANASIGLFGALAVKPSGMPYEQAMTTRVLKPLKLDHTWINVPKAEEAHYAWGYRDGKAVRVSPGMLDAQAYGVKTNVQDMANWVMANMAPENVADASLKQGIALAQSRYWRIGSMYQGLGWEMLNWPVEANTVVEGSDSKVALAPLPVAEVNPPAPPVKASWVHKTGSTGGFGSYVAFIPEKQIGIVMLANTSYPNPARVEAAYHILEALQ train_WT_idx003499 train +o2 O=C([O-])C1=C(C[n+]2ccccc2)CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MMTQSIRRSMLTVMATLPLLFSSATLHAQANSVQQQLEALEKSSGGRLGVALINTADNSQILYRADERFAMCSTSKVMAAAAVLKQSESDKHLLNQRVEIKKSDLVNYNPIAEKHVNGTMTLAELGAAALQYSDNTAMNKLIAHLGGPDKVTAFARSLGDETFRLDRTEPTLNTAIPGDPRDTTTPLAMAQTLKNLTLGKALAETQRAQLVTWLKGNTTGSASIRAGLPKSWVVGDKTGSGDYGTTNDIAVIWPENHAPLVLVTYFTQPEQKAERRRDILAAAAKIVTHGF train_WT_idx003501 train +o2 C=CC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)/C(=N\O)c3csc(=N)[nH]3)[C@H]2SC1 MMTQSIRRSMLTVMATLPLLFSSATLHAQANSVQQQLEALEKSSGGRLGVALINTADNSQILYRADERFAMCSTSKVMAAAAVLKQSESDKHLLNQRVEIKKSDLVNYNPIAEKHVNGTMTLAELGAAALQYSDNTAMNKLIAHLGGPDKVTAFARSLGDETFRLDRTEPTLNTAIPGDPRDTTTPLAMAQTLKNLTLGKALAETQRAQLVTWLKGNTTGSASIRAGLPKSWVVGDKTGSGDYGTTNDIAVIWPENHAPLVLVTYFTQPEQKAERRRDILAAAAKIVTHGF train_WT_idx003502 train +o2 OC1=NCC1 MMTQSIRRSMLTVMATLPLLFSSATLHAQANSVQQQLEALEKSSGGRLGVALINTADNSQILYRADERFAMCSTSKVMAAAAVLKQSESDKHLLNQRVEIKKSDLVNYNPIAEKHVNGTMTLAELGAAALQYSDNTAMNKLIAHLGGPDKVTAFARSLGDETFRLDRTEPTLNTAIPGDPRDTTTPLAMAQTLKNLTLGKALAETQRAQLVTWLKGNTTGSASIRAGLPKSWVVGDKTGSGDYGTTNDIAVIWPENHAPLVLVTYFTQPEQKAERRRDILAAAAKIVTHGF train_WT_idx003504 train +nadh CC1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O MMTQSIRRSMLTVMATLPLLFSSATLHAQANSVQQQLEALEKSSGGRLGVALINTADNSQILYRADERFAMCSTSKVMAAAAVLKQSESDKHLLNQRVEIKKSDLVNYNPIAEKHVNGTMTLAELGAAALQYSDNTAMNKLIAHLGGPDKVTAFARSLGDETFRLDRTEPTLNTAIPGDPRDTTTPLAMAQTLKNLTLGKALAETQRAQLVTWLKGNTTGSASIRAGLPKSWVVGDKTGSGDYGTTNDIAVIWPENHAPLVLVTYFTQPEQKAERRRDILAAAAKIVTHGF train_WT_idx003505 train +(1s,4r)-1-hydroxy-2-oxolimonene CO[C@@]1(N=C(O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@@H]21 MRSTLLAFALAVALPAAHTSAAEVPLPQLRAYTVDASWLQPMAPLQIADHTWQIGTEDLTALLVQTPDGAVLLDGGMPQMASHLLDNMKARGVTPRDLRLILLSHAHADHAGPVAELKRRTGAKVAANAESAVLLARGGSDDLHFGDGITYPPANADRIVMDGEVITVGGIVFTAHFMAGHTPGSTAWTWTDTRNGKPVRIAYADSLSAPGYQLQGNPRYPHLIEDYRRSFATVRALPCDVLLTPHPGASNWDYAAGARAGAKALTCKAYADAAEQKFDGQLAKETAGAR train_WT_idx003506 train +pentachlorophenol N[C@@H](C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1 MRSTLLAFALAVALPAAHTSAAEVPLPQLRAYTVDASWLQPMAPLQIADHTWQIGTEDLTALLVQTPDGAVLLDGGMPQMASHLLDNMKARGVTPRDLRLILLSHAHADHAGPVAELKRRTGAKVAANAESAVLLARGGSDDLHFGDGITYPPANADRIVMDGEVITVGGIVFTAHFMAGHTPGSTAWTWTDTRNGKPVRIAYADSLSAPGYQLQGNPRYPHLIEDYRRSFATVRALPCDVLLTPHPGASNWDYAAGARAGAKALTCKAYADAAEQKFDGQLAKETAGAR train_WT_idx003508 train +fad C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12 MRSTLLAFALAVALPAAHTSAAEVPLPQLRAYTVDASWLQPMAPLQIADHTWQIGTEDLTALLVQTPDGAVLLDGGMPQMASHLLDNMKARGVTPRDLRLILLSHAHADHAGPVAELKRRTGAKVAANAESAVLLARGGSDDLHFGDGITYPPANADRIVMDGEVITVGGIVFTAHFMAGHTPGSTAWTWTDTRNGKPVRIAYADSLSAPGYQLQGNPRYPHLIEDYRRSFATVRALPCDVLLTPHPGASNWDYAAGARAGAKALTCKAYADAAEQKFDGQLAKETAGAR train_WT_idx003509 train +riboflavin-5-phosphate C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12 MRSTLLAFALAVALPAAHTSAAEVPLPQLRAYTVDASWLQPMAPLQIADHTWQIGTEDLTALLVQTPDGAVLLDGGMPQMASHLLDNMKARGVTPRDLRLILLSHAHADHAGPVAELKRRTGAKVAANAESAVLLARGGSDDLHFGDGITYPPANADRIVMDGEVITVGGIVFTAHFMAGHTPGSTAWTWTDTRNGKPVRIAYADSLSAPGYQLQGNPRYPHLIEDYRRSFATVRALPCDVLLTPHPGASNWDYAAGARAGAKALTCKAYADAAEQKFDGQLAKETAGAR train_WT_idx003510 train +nadph CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)Cc3cccs3)[C@H]2SC1 MKKLIFLIVIALVLSACNSNSSHAKELNDLEKKYNAHIGVYALDTKSGKEVKFNSDKRFAYASTSKAINSAILLEQVPYNKLNKKVHINKDDIVAYSPILEKYVGKDITLKALIEASMTYSDNTANNKIIKEIGGIKKVKQRLKELGDKVTNPVRYEIELNYYSPKSKKDTSTPAAFGKTLNKLIANGKLSKENKKFLLDLMLNNKSGDTLIKDGVPKDYKVADKSGQAITYASRNDVAFVYPKGQSEPIVLVIFTNKDNKSDKPNDKLISETAKSVMKEF train_WT_idx003513 train +nadph Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)[C@H](O)c3ccccc3)[C@H]2SC1 MKKLIFLIVIALVLSACNSNSSHAKELNDLEKKYNAHIGVYALDTKSGKEVKFNSDKRFAYASTSKAINSAILLEQVPYNKLNKKVHINKDDIVAYSPILEKYVGKDITLKALIEASMTYSDNTANNKIIKEIGGIKKVKQRLKELGDKVTNPVRYEIELNYYSPKSKKDTSTPAAFGKTLNKLIANGKLSKENKKFLLDLMLNNKSGDTLIKDGVPKDYKVADKSGQAITYASRNDVAFVYPKGQSEPIVLVIFTNKDNKSDKPNDKLISETAKSVMKEF train_WT_idx003514 train +nadph O=C(O)C1=C(/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MKKLIFLIVIALVLSACNSNSSHAKELNDLEKKYNAHIGVYALDTKSGKEVKFNSDKRFAYASTSKAINSAILLEQVPYNKLNKKVHINKDDIVAYSPILEKYVGKDITLKALIEASMTYSDNTANNKIIKEIGGIKKVKQRLKELGDKVTNPVRYEIELNYYSPKSKKDTSTPAAFGKTLNKLIANGKLSKENKKFLLDLMLNNKSGDTLIKDGVPKDYKVADKSGQAITYASRNDVAFVYPKGQSEPIVLVIFTNKDNKSDKPNDKLISETAKSVMKEF train_WT_idx003515 train +nadph CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O MKKLIFLIVIALVLSACNSNSSHAKELNDLEKKYNAHIGVYALDTKSGKEVKFNSDKRFAYASTSKAINSAILLEQVPYNKLNKKVHINKDDIVAYSPILEKYVGKDITLKALIEASMTYSDNTANNKIIKEIGGIKKVKQRLKELGDKVTNPVRYEIELNYYSPKSKKDTSTPAAFGKTLNKLIANGKLSKENKKFLLDLMLNNKSGDTLIKDGVPKDYKVADKSGQAITYASRNDVAFVYPKGQSEPIVLVIFTNKDNKSDKPNDKLISETAKSVMKEF train_WT_idx003516 train +ethylenethiourea CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(=N)[nH]1 MKKNTLLKVGLCVGLLGTIQFVSTISSVQASQKVEKTVIKNETGTISISQLNKNVWVHTELGSFNGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFQKRVTDVIITHAHADRIGGIKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQTVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYNILVGGCLVKSTSAKDLGNVADAYVNEWSTSIENVLKRYRNINAVVPGHGEVGDKGLLLHTLDLLK train_WT_idx003518 train +sulindac C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12 MKKNTLLKVGLCVGLLGTIQFVSTISSVQASQKVEKTVIKNETGTISISQLNKNVWVHTELGSFNGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFQKRVTDVIITHAHADRIGGIKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQTVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYNILVGGCLVKSTSAKDLGNVADAYVNEWSTSIENVLKRYRNINAVVPGHGEVGDKGLLLHTLDLLK train_WT_idx003519 train +4'-hydroxyacetophenone CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O MRFTLLAFALAVALPAAHASAAEAPLPQLRAYTVDASWLQPMAPLQVADHTWQIGTEDLTALLVQTAEGAVLLDGGMPQMAGHLLDNMKLRGVAPQDLRLILLSHAHADHAGPVAELKRRTGAHVAANAETAVLLARGGSNDLHFGDGITYPPASADRIIMDGEVVTVGGIAFTAHFMPGHTPGSTAWTWTDTRDGKPVRIAYADSLSAPGYQLKGNPRYPRLIEDYKRSFATVRALPCDLLLTPHPGASNWNYAAGSKASAEALTCNAYADAAEKKFDAQLARETAGTR train_WT_idx003520 train +4'-hydroxyacetophenone Cc1onc(-c2ccccc2)c1C(O)=N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O MMKGWIKCGLAGAVVLMASFWGGSVRAAGMSLTQVSGPVYVVEDNYYVQENSMVYFGAKGVTVVGATWTPDTARELHKLIKRVSSKPVLEVINNNYHTDRAGGNAYWKSIGAKVVSTRQTRELMKSDWAEIVAFTRKGLPEYPDLPLVLPNVVHDGDFTLQEGKLRAFYAGPAHTPDGIFVYFPDEQVLYGNCILKEKLGNLSFADVKAYPQTLERLKAMKLPIKTVVGGHDSPLHGPELIDHYEALIKAATHS train_WT_idx003523 train +4-hydroxypropiophenone CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)[C@H](N)c3ccccc3)[C@H]2SC1 MMKGWIKCGLAGAVVLMASFWGGSVRAAGMSLTQVSGPVYVVEDNYYVQENSMVYFGAKGVTVVGATWTPDTARELHKLIKRVSSKPVLEVINNNYHTDRAGGNAYWKSIGAKVVSTRQTRELMKSDWAEIVAFTRKGLPEYPDLPLVLPNVVHDGDFTLQEGKLRAFYAGPAHTPDGIFVYFPDEQVLYGNCILKEKLGNLSFADVKAYPQTLERLKAMKLPIKTVVGGHDSPLHGPELIDHYEALIKAATHS train_WT_idx003525 train +4-hydroxypropiophenone CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(=N)[nH]1 MMKGWIKCGLAGAVVLMASFWGGSVRAAGMSLTQVSGPVYVVEDNYYVQENSMVYFGAKGVTVVGATWTPDTARELHKLIKRVSSKPVLEVINNNYHTDRAGGNAYWKSIGAKVVSTRQTRELMKSDWAEIVAFTRKGLPEYPDLPLVLPNVVHDGDFTLQEGKLRAFYAGPAHTPDGIFVYFPDEQVLYGNCILKEKLGNLSFADVKAYPQTLERLKAMKLPIKTVVGGHDSPLHGPELIDHYEALIKAATHS train_WT_idx003526 train +4-hydroxypropiophenone C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12 MMKGWIKCGLAGAVVLMASFWGGSVRAAGMSLTQVSGPVYVVEDNYYVQENSMVYFGAKGVTVVGATWTPDTARELHKLIKRVSSKPVLEVINNNYHTDRAGGNAYWKSIGAKVVSTRQTRELMKSDWAEIVAFTRKGLPEYPDLPLVLPNVVHDGDFTLQEGKLRAFYAGPAHTPDGIFVYFPDEQVLYGNCILKEKLGNLSFADVKAYPQTLERLKAMKLPIKTVVGGHDSPLHGPELIDHYEALIKAATHS train_WT_idx003527 train +4-aminoacetophenone CC1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O MMKGWIKCGLAGAVVLMASFWGGSVRAAGMSLTQVSGPVYVVEDNYYVQENSMVYFGAKGVTVVGATWTPDTARELHKLIKRVSSKPVLEVINNNYHTDRAGGNAYWKSIGAKVVSTRQTRELMKSDWAEIVAFTRKGLPEYPDLPLVLPNVVHDGDFTLQEGKLRAFYAGPAHTPDGIFVYFPDEQVLYGNCILKEKLGNLSFADVKAYPQTLERLKAMKLPIKTVVGGHDSPLHGPELIDHYEALIKAATHS train_WT_idx003528 train +4-aminoacetophenone CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MRFTLLAFALAVALPAAHASAAEAPLPQLRAYTVDASWLQPMAPLQVADHTWQIGTEDLTALLVQTAEGAVLLDGGMPQMAGHLLDNMKLRGVAPQDLRLILLSHAHADHAGPVAELKRRTGAHVAANAETAVLLARGGSNDLHFGDGITYPPASADRIIMDGEVVTVGGIAFTAHFMPGHTPGSTAWTWTDTRDGKPVRIAYADSLSAPGYQLKGNPRYPRLIEDYKRSFATVRALPCDLLLTPHPGASNWNYAAGSKASAEALTCNAYADAAEKKFDAQLARETAGTR train_WT_idx003529 train +2-hydroxyacetophenone Cc1onc(-c2ccccc2)c1C(O)=N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O MRFTLLAFALAVALPAAHASAAEAPLPQLRAYTVDASWLQPMAPLQVADHTWQIGTEDLTALLVQTAEGAVLLDGGMPQMAGHLLDNMKLRGVAPQDLRLILLSHAHADHAGPVAELKRRTGAHVAANAETAVLLARGGSNDLHFGDGITYPPASADRIIMDGEVVTVGGIAFTAHFMPGHTPGSTAWTWTDTRDGKPVRIAYADSLSAPGYQLKGNPRYPRLIEDYKRSFATVRALPCDLLLTPHPGASNWNYAAGSKASAEALTCNAYADAAEKKFDAQLARETAGTR train_WT_idx003530 train +3-hydroxyacetophenone O=C([O-])C1=C(C[n+]2ccccc2)CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MRFTLLAFALAVALPAAHASAAEAPLPQLRAYTVDASWLQPMAPLQVADHTWQIGTEDLTALLVQTAEGAVLLDGGMPQMAGHLLDNMKLRGVAPQDLRLILLSHAHADHAGPVAELKRRTGAHVAANAETAVLLARGGSNDLHFGDGITYPPASADRIIMDGEVVTVGGIAFTAHFMPGHTPGSTAWTWTDTRDGKPVRIAYADSLSAPGYQLKGNPRYPRLIEDYKRSFATVRALPCDLLLTPHPGASNWNYAAGSKASAEALTCNAYADAAEKKFDAQLARETAGTR train_WT_idx003531 train +acetophenone CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)[C@H](N)c3ccccc3)[C@H]2SC1 MRFTLLAFALAVALPAAHASAAEAPLPQLRAYTVDASWLQPMAPLQVADHTWQIGTEDLTALLVQTAEGAVLLDGGMPQMAGHLLDNMKLRGVAPQDLRLILLSHAHADHAGPVAELKRRTGAHVAANAETAVLLARGGSNDLHFGDGITYPPASADRIIMDGEVVTVGGIAFTAHFMPGHTPGSTAWTWTDTRDGKPVRIAYADSLSAPGYQLKGNPRYPRLIEDYKRSFATVRALPCDLLLTPHPGASNWNYAAGSKASAEALTCNAYADAAEKKFDAQLARETAGTR train_WT_idx003532 train +propiophenone C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12 MRFTLLAFALAVALPAAHASAAEAPLPQLRAYTVDASWLQPMAPLQVADHTWQIGTEDLTALLVQTAEGAVLLDGGMPQMAGHLLDNMKLRGVAPQDLRLILLSHAHADHAGPVAELKRRTGAHVAANAETAVLLARGGSNDLHFGDGITYPPASADRIIMDGEVVTVGGIAFTAHFMPGHTPGSTAWTWTDTRDGKPVRIAYADSLSAPGYQLKGNPRYPRLIEDYKRSFATVRALPCDLLLTPHPGASNWNYAAGSKASAEALTCNAYADAAEKKFDAQLARETAGTR train_WT_idx003534 train +butyrophenone CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MKNTLLKLGVCVSLLGITPFVSTISSVQAERTVEHKVIKNETGTISISQLNKNVWVHTELGYFSGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFKKRVTDVIITHAHADRIGGMKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQSVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYQILAGGCLVKSASSKDLGNVADAYVNEWSTSIENVLKRYGNINLVVPGHGEVGDRGLLLHTLDLLK train_WT_idx003535 train +nadph Cc1onc(-c2ccccc2)c1C(O)=N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O MKNTLLKLGVCVSLLGITPFVSTISSVQAERTVEHKVIKNETGTISISQLNKNVWVHTELGYFSGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFKKRVTDVIITHAHADRIGGMKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQSVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYQILAGGCLVKSASSKDLGNVADAYVNEWSTSIENVLKRYGNINLVVPGHGEVGDRGLLLHTLDLLK train_WT_idx003536 train +nadph O=C(O)C1=C(/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MKNTLLKLGVCVSLLGITPFVSTISSVQAERTVEHKVIKNETGTISISQLNKNVWVHTELGYFSGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFKKRVTDVIITHAHADRIGGMKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQSVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYQILAGGCLVKSASSKDLGNVADAYVNEWSTSIENVLKRYGNINLVVPGHGEVGDRGLLLHTLDLLK train_WT_idx003537 train +nadph CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@H]12)c1ccco1 MKNTLLKLGVCVSLLGITPFVSTISSVQAERTVEHKVIKNETGTISISQLNKNVWVHTELGYFSGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFKKRVTDVIITHAHADRIGGMKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQSVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYQILAGGCLVKSASSKDLGNVADAYVNEWSTSIENVLKRYGNINLVVPGHGEVGDRGLLLHTLDLLK train_WT_idx003538 train +nadph CC1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O MKNTLLKLGVCVSLLGITPFVSTISSVQAERTVEHKVIKNETGTISISQLNKNVWVHTELGYFSGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFKKRVTDVIITHAHADRIGGMKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQSVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYQILAGGCLVKSASSKDLGNVADAYVNEWSTSIENVLKRYGNINLVVPGHGEVGDRGLLLHTLDLLK train_WT_idx003540 train +nadph O=C([O-])C1=C(C[n+]2ccccc2)CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MTKMNRCAALIAALILPTAHAAQQQDIDAVIQPLMKKYGVPGMAIAVSVDGKQQIYPYGVASKQTGKPITEQTLFEVGSLSKTFTATLAVYAQQQSKLSFKDPASHYLPDVRGSAFDGVSLLNLATHTSGLPLFVPDDVTNNAQLMAYYRAWQPKHPAGSYRVYSNLGIGMLGMIAAKSLDQPFIQAMEQGMLPALGMSHTYVQVPAAQMANYAQGYSKDDKPVRVNPGPLDAESYGIKSNARDLIRYLDANLQQVKVASVARRWPRRTSVITSAGAFTQDLMWENYPYPVKLSRLIEGNNAGMIMNGTPATAITPPQPELRAGWYNKTGSTGGFSTYAVFIPAKNIAVEMLANKWFPNDDRVEAAYHIIQALEKR train_WT_idx003541 train +nadph CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(=N)[nH]1 MTKMNRCAALIAALILPTAHAAQQQDIDAVIQPLMKKYGVPGMAIAVSVDGKQQIYPYGVASKQTGKPITEQTLFEVGSLSKTFTATLAVYAQQQSKLSFKDPASHYLPDVRGSAFDGVSLLNLATHTSGLPLFVPDDVTNNAQLMAYYRAWQPKHPAGSYRVYSNLGIGMLGMIAAKSLDQPFIQAMEQGMLPALGMSHTYVQVPAAQMANYAQGYSKDDKPVRVNPGPLDAESYGIKSNARDLIRYLDANLQQVKVASVARRWPRRTSVITSAGAFTQDLMWENYPYPVKLSRLIEGNNAGMIMNGTPATAITPPQPELRAGWYNKTGSTGGFSTYAVFIPAKNIAVEMLANKWFPNDDRVEAAYHIIQALEKR train_WT_idx003542 train +nadph CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@H]12)c1ccco1 MTKMNRCAALIAALILPTAHAAQQQDIDAVIQPLMKKYGVPGMAIAVSVDGKQQIYPYGVASKQTGKPITEQTLFEVGSLSKTFTATLAVYAQQQSKLSFKDPASHYLPDVRGSAFDGVSLLNLATHTSGLPLFVPDDVTNNAQLMAYYRAWQPKHPAGSYRVYSNLGIGMLGMIAAKSLDQPFIQAMEQGMLPALGMSHTYVQVPAAQMANYAQGYSKDDKPVRVNPGPLDAESYGIKSNARDLIRYLDANLQQVKVASVARRWPRRTSVITSAGAFTQDLMWENYPYPVKLSRLIEGNNAGMIMNGTPATAITPPQPELRAGWYNKTGSTGGFSTYAVFIPAKNIAVEMLANKWFPNDDRVEAAYHIIQALEKR train_WT_idx003543 train +2-pyrrole carboxaldehyde CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MTKMNRCAALIAALILPTAHAAQQQDIDAVIQPLMKKYGVPGMAIAVSVDGKQQIYPYGVASKQTGKPITEQTLFEVGSLSKTFTATLAVYAQQQSKLSFKDPASHYLPDVRGSAFDGVSLLNLATHTSGLPLFVPDDVTNNAQLMAYYRAWQPKHPAGSYRVYSNLGIGMLGMIAAKSLDQPFIQAMEQGMLPALGMSHTYVQVPAAQMANYAQGYSKDDKPVRVNPGPLDAESYGIKSNARDLIRYLDANLQQVKVASVARRWPRRTSVITSAGAFTQDLMWENYPYPVKLSRLIEGNNAGMIMNGTPATAITPPQPELRAGWYNKTGSTGGFSTYAVFIPAKNIAVEMLANKWFPNDDRVEAAYHIIQALEKR train_WT_idx003544 train +acetylcyclohexane CO[C@@]1(N=C(O)C(C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21 MTKMNRCAALIAALILPTAHAAQQQDIDAVIQPLMKKYGVPGMAIAVSVDGKQQIYPYGVASKQTGKPITEQTLFEVGSLSKTFTATLAVYAQQQSKLSFKDPASHYLPDVRGSAFDGVSLLNLATHTSGLPLFVPDDVTNNAQLMAYYRAWQPKHPAGSYRVYSNLGIGMLGMIAAKSLDQPFIQAMEQGMLPALGMSHTYVQVPAAQMANYAQGYSKDDKPVRVNPGPLDAESYGIKSNARDLIRYLDANLQQVKVASVARRWPRRTSVITSAGAFTQDLMWENYPYPVKLSRLIEGNNAGMIMNGTPATAITPPQPELRAGWYNKTGSTGGFSTYAVFIPAKNIAVEMLANKWFPNDDRVEAAYHIIQALEKR train_WT_idx003545 train +2,4-pentanedione CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MQRRHFLQKTLLALPIIFSGNLLTGCKTNLSDDYLPDDKITNNPNLLQNKLKEILPIWENKFNAKIGMTIIADNGELSSHRGNEYFPVNSTIKAFIASHILLLVDKEKLDLNEKIIIKESDLIEYSPVCKKYFDENKPISISELCEATITLSDNGSANILLDKIGGLTAFNQFLKEIGADMVLANNEPLLNRSHYGETSDTAKPIPYTKSLKALIVGNILSNQSKEQLITWLINDKVADNLLRKYLPKNWRIGDKTGTGSESKNIIAVIWNENNKPYFISLFITQPHDGKSLDFKNQKDEIMAQIGKEIYPFL train_WT_idx003547 train +4-methylacetophenone N[C@@H](C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1 MQRRHFLQKTLLALPIIFSGNLLTGCKTNLSDDYLPDDKITNNPNLLQNKLKEILPIWENKFNAKIGMTIIADNGELSSHRGNEYFPVNSTIKAFIASHILLLVDKEKLDLNEKIIIKESDLIEYSPVCKKYFDENKPISISELCEATITLSDNGSANILLDKIGGLTAFNQFLKEIGADMVLANNEPLLNRSHYGETSDTAKPIPYTKSLKALIVGNILSNQSKEQLITWLINDKVADNLLRKYLPKNWRIGDKTGTGSESKNIIAVIWNENNKPYFISLFITQPHDGKSLDFKNQKDEIMAQIGKEIYPFL train_WT_idx003548 train +4-fluoroacetophenone O=C([O-])C1=C(C[n+]2ccccc2)CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MQRRHFLQKTLLALPIIFSGNLLTGCKTNLSDDYLPDDKITNNPNLLQNKLKEILPIWENKFNAKIGMTIIADNGELSSHRGNEYFPVNSTIKAFIASHILLLVDKEKLDLNEKIIIKESDLIEYSPVCKKYFDENKPISISELCEATITLSDNGSANILLDKIGGLTAFNQFLKEIGADMVLANNEPLLNRSHYGETSDTAKPIPYTKSLKALIVGNILSNQSKEQLITWLINDKVADNLLRKYLPKNWRIGDKTGTGSESKNIIAVIWNENNKPYFISLFITQPHDGKSLDFKNQKDEIMAQIGKEIYPFL train_WT_idx003549 train +4-hydroxy-3-methylacetophenone CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)CCC[C@@H](N)C(=O)O)[C@H]2SC1 MQRRHFLQKTLLALPIIFSGNLLTGCKTNLSDDYLPDDKITNNPNLLQNKLKEILPIWENKFNAKIGMTIIADNGELSSHRGNEYFPVNSTIKAFIASHILLLVDKEKLDLNEKIIIKESDLIEYSPVCKKYFDENKPISISELCEATITLSDNGSANILLDKIGGLTAFNQFLKEIGADMVLANNEPLLNRSHYGETSDTAKPIPYTKSLKALIVGNILSNQSKEQLITWLINDKVADNLLRKYLPKNWRIGDKTGTGSESKNIIAVIWNENNKPYFISLFITQPHDGKSLDFKNQKDEIMAQIGKEIYPFL train_WT_idx003550 train +nadph CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)Cc3cccs3)[C@H]2SC1 MQRRHFLQKTLLALPIIFSGNLLTGCKTNLSDDYLPDDKITNNPNLLQNKLKEILPIWENKFNAKIGMTIIADNGELSSHRGNEYFPVNSTIKAFIASHILLLVDKEKLDLNEKIIIKESDLIEYSPVCKKYFDENKPISISELCEATITLSDNGSANILLDKIGGLTAFNQFLKEIGADMVLANNEPLLNRSHYGETSDTAKPIPYTKSLKALIVGNILSNQSKEQLITWLINDKVADNLLRKYLPKNWRIGDKTGTGSESKNIIAVIWNENNKPYFISLFITQPHDGKSLDFKNQKDEIMAQIGKEIYPFL train_WT_idx003551 train +fad CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@H]12)c1ccco1 MQRRHFLQKTLLALPIIFSGNLLTGCKTNLSDDYLPDDKITNNPNLLQNKLKEILPIWENKFNAKIGMTIIADNGELSSHRGNEYFPVNSTIKAFIASHILLLVDKEKLDLNEKIIIKESDLIEYSPVCKKYFDENKPISISELCEATITLSDNGSANILLDKIGGLTAFNQFLKEIGADMVLANNEPLLNRSHYGETSDTAKPIPYTKSLKALIVGNILSNQSKEQLITWLINDKVADNLLRKYLPKNWRIGDKTGTGSESKNIIAVIWNENNKPYFISLFITQPHDGKSLDFKNQKDEIMAQIGKEIYPFL train_WT_idx003552 train +l-kynurenine CC1(C)S[C@@H]2[C@H](N=CN3CCCCCC3)C(=O)N2[C@H]1C(=O)O MQRRHFLQKTLLALPIIFSGNLLTGCKTNLSDDYLPDDKITNNPNLLQNKLKEILPIWENKFNAKIGMTIIADNGELSSHRGNEYFPVNSTIKAFIASHILLLVDKEKLDLNEKIIIKESDLIEYSPVCKKYFDENKPISISELCEATITLSDNGSANILLDKIGGLTAFNQFLKEIGADMVLANNEPLLNRSHYGETSDTAKPIPYTKSLKALIVGNILSNQSKEQLITWLINDKVADNLLRKYLPKNWRIGDKTGTGSESKNIIAVIWNENNKPYFISLFITQPHDGKSLDFKNQKDEIMAQIGKEIYPFL train_WT_idx003553 train +l-kynurenine O=C(O)C1=C(/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MQRRHFLQKTLLALPIIFSGNLLTGCKTNLSDDYLPDDKITNNPNLLQNKLKEILPIWENKFNAKIGMTIIADNGELSSHRGNEYFPVNSTIKAFIASHILLLVDKEKLDLNEKIIIKESDLIEYSPVCKKYFDENKPISISELCEATITLSDNGSANILLDKIGGLTAFNQFLKEIGADMVLANNEPLLNRSHYGETSDTAKPIPYTKSLKALIVGNILSNQSKEQLITWLINDKVADNLLRKYLPKNWRIGDKTGTGSESKNIIAVIWNENNKPYFISLFITQPHDGKSLDFKNQKDEIMAQIGKEIYPFL train_WT_idx003554 train +l-kynurenine CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MMQRRHFLQKTLLALPIIFSGNLLTGCKTNLSDDYLPDDKITNNPNLLQNKLKEILPIWENKFNAKIGMTIIADNGELSSHRGNEYFPVNSTIKAFIASHILLLVDKEKLDLNEKIIIKESDLIEYSPVCKKYFDENKPISISELCEATITLSDNGSANILLDKIGGLTAFNQFLKEIGADMVLANNEPLLNRSHYGETSDTAKPIPYTKSLKALIVGNILSNQSKEQLITWLINDKVADNLLRKYLPKNWRIGDKTGTGSESKNIIAVIWNENNKPYFISLFITQPHDGKSLGFKNQKDEIMAQIGKEIYPFL train_WT_idx003556 train +l-kynurenine N[C@@H](C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1 MMQRRHFLQKTLLALPIIFSGNLLTGCKTNLSDDYLPDDKITNNPNLLQNKLKEILPIWENKFNAKIGMTIIADNGELSSHRGNEYFPVNSTIKAFIASHILLLVDKEKLDLNEKIIIKESDLIEYSPVCKKYFDENKPISISELCEATITLSDNGSANILLDKIGGLTAFNQFLKEIGADMVLANNEPLLNRSHYGETSDTAKPIPYTKSLKALIVGNILSNQSKEQLITWLINDKVADNLLRKYLPKNWRIGDKTGTGSESKNIIAVIWNENNKPYFISLFITQPHDGKSLGFKNQKDEIMAQIGKEIYPFL train_WT_idx003557 train +nadph CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@H]12)c1ccco1 MMQRRHFLQKTLLALPIIFSGNLLTGCKTNLSDDYLPDDKITNNPNLLQNKLKEILPIWENKFNAKIGMTIIADNGELSSHRGNEYFPVNSTIKAFIASHILLLVDKEKLDLNEKIIIKESDLIEYSPVCKKYFDENKPISISELCEATITLSDNGSANILLDKIGGLTAFNQFLKEIGADMVLANNEPLLNRSHYGETSDTAKPIPYTKSLKALIVGNILSNQSKEQLITWLINDKVADNLLRKYLPKNWRIGDKTGTGSESKNIIAVIWNENNKPYFISLFITQPHDGKSLGFKNQKDEIMAQIGKEIYPFL train_WT_idx003558 train +nadph O=C(O)C1=C(/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MMQRRHFLQKTLLALPIIFSGNLLTGCKTNLSDDYLPDDKITNNPNLLQNKLKEILPIWENKFNAKIGMTIIADNGELSSHRGNEYFPVNSTIKAFIASHILLLVDKEKLDLNEKIIIKESDLIEYSPVCKKYFDENKPISISELCEATITLSDNGSANILLDKIGGLTAFNQFLKEIGADMVLANNEPLLNRSHYGETSDTAKPIPYTKSLKALIVGNILSNQSKEQLITWLINDKVADNLLRKYLPKNWRIGDKTGTGSESKNIIAVIWNENNKPYFISLFITQPHDGKSLGFKNQKDEIMAQIGKEIYPFL train_WT_idx003560 train +phenylacetone CCN1CCN(C(O)=N[C@@H](C(O)=N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O MMQRRHFLQKTLLALPIIFSGNLLTGCKTNLSDDYLPDDKITNNPNLLQNKLKEILPIWENKFNAKIGMTIIADNGELSSHRGNEYFPVNSTIKAFIASHILLLVDKEKLDLNEKIIIKESDLIEYSPVCKKYFDENKPISISELCEATITLSDNGSANILLDKIGGLTAFNQFLKEIGADMVLANNEPLLNRSHYGETSDTAKPIPYTKSLKALIVGNILSNQSKEQLITWLINDKVADNLLRKYLPKNWRIGDKTGTGSESKNIIAVIWNENNKPYFISLFITQPHDGKSLGFKNQKDEIMAQIGKEIYPFL train_WT_idx003561 train +coumarin CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O QPANAKANIQQQLSELEKNSGGRLGVALIDTADNSQILYRGDERFPMCSTSKVMAVSALLKQSETDKNLLAKRMEIKQSDLVNYNPIAEKHLDTGMTLAEFSAATIQYSDNTAMNKILEHLGGPAKVTEFARTIGDKTFRLDRTEPTLNTAIPGDKRDTTSPQAMAISLQNLTLGKALAEPQRAQLVEWMKGNTTGGASIRAGLPTTWVVGDKTGSGDYGTTNDIAVIWPANHAPLVLVTYFTQPQQNAEARKDVLAAAAKIVTAGL train_WT_idx003562 train +coumarin CC1(C)S[C@@H]2[C@H](N=C(O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O QPANAKANIQQQLSELEKNSGGRLGVALIDTADNSQILYRGDERFPMCSTSKVMAVSALLKQSETDKNLLAKRMEIKQSDLVNYNPIAEKHLDTGMTLAEFSAATIQYSDNTAMNKILEHLGGPAKVTEFARTIGDKTFRLDRTEPTLNTAIPGDKRDTTSPQAMAISLQNLTLGKALAEPQRAQLVEWMKGNTTGGASIRAGLPTTWVVGDKTGSGDYGTTNDIAVIWPANHAPLVLVTYFTQPQQNAEARKDVLAAAAKIVTAGL train_WT_idx003563 train +coumarin CC1(C)S[C@@H]2[C@H](N=C([O-])[C@H](N=C(O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O.[Na+] QPANAKANIQQQLSELEKNSGGRLGVALIDTADNSQILYRGDERFPMCSTSKVMAVSALLKQSETDKNLLAKRMEIKQSDLVNYNPIAEKHLDTGMTLAEFSAATIQYSDNTAMNKILEHLGGPAKVTEFARTIGDKTFRLDRTEPTLNTAIPGDKRDTTSPQAMAISLQNLTLGKALAEPQRAQLVEWMKGNTTGGASIRAGLPTTWVVGDKTGSGDYGTTNDIAVIWPANHAPLVLVTYFTQPQQNAEARKDVLAAAAKIVTAGL train_WT_idx003564 train +coumarin Cc1onc(-c2ccccc2)c1C(O)=N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O QPANAKANIQQQLSELEKNSGGRLGVALIDTADNSQILYRGDERFPMCSTSKVMAVSALLKQSETDKNLLAKRMEIKQSDLVNYNPIAEKHLDTGMTLAEFSAATIQYSDNTAMNKILEHLGGPAKVTEFARTIGDKTFRLDRTEPTLNTAIPGDKRDTTSPQAMAISLQNLTLGKALAEPQRAQLVEWMKGNTTGGASIRAGLPTTWVVGDKTGSGDYGTTNDIAVIWPANHAPLVLVTYFTQPQQNAEARKDVLAAAAKIVTAGL train_WT_idx003565 train +7-ethoxycoumarin CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)Cc3cccs3)[C@H]2SC1 QPANAKANIQQQLSELEKNSGGRLGVALIDTADNSQILYRGDERFPMCSTSKVMAVSALLKQSETDKNLLAKRMEIKQSDLVNYNPIAEKHLDTGMTLAEFSAATIQYSDNTAMNKILEHLGGPAKVTEFARTIGDKTFRLDRTEPTLNTAIPGDKRDTTSPQAMAISLQNLTLGKALAEPQRAQLVEWMKGNTTGGASIRAGLPTTWVVGDKTGSGDYGTTNDIAVIWPANHAPLVLVTYFTQPQQNAEARKDVLAAAAKIVTAGL train_WT_idx003566 train +(-)-camphor CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c(=O)[nH]n3C)CS[C@H]12)c1csc(=N)[nH]1 QPANAKANIQQQLSELEKNSGGRLGVALIDTADNSQILYRGDERFPMCSTSKVMAVSALLKQSETDKNLLAKRMEIKQSDLVNYNPIAEKHLDTGMTLAEFSAATIQYSDNTAMNKILEHLGGPAKVTEFARTIGDKTFRLDRTEPTLNTAIPGDKRDTTSPQAMAISLQNLTLGKALAEPQRAQLVEWMKGNTTGGASIRAGLPTTWVVGDKTGSGDYGTTNDIAVIWPANHAPLVLVTYFTQPQQNAEARKDVLAAAAKIVTAGL train_WT_idx003569 train +melatonin CCN1CCN(C(O)=N[C@@H](C(O)=N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O QPANAKANIQQQLSELEKNSGGRLGVALIDTADNSQILYRGDERFPMCSTSKVMAVSALLKQSETDKNLLAKRMEIKQSDLVNYNPIAEKHLDTGMTLAEFSAATIQYSDNTAMNKILEHLGGPAKVTEFARTIGDKTFRLDRTEPTLNTAIPGDKRDTTSPQAMAISLQNLTLGKALAEPQRAQLVEWMKGNTTGGASIRAGLPTTWVVGDKTGSGDYGTTNDIAVIWPANHAPLVLVTYFTQPQQNAEARKDVLAAAAKIVTAGL train_WT_idx003570 train +7-ethoxyresorufin C[C@H]1[C@H](N=C(O)/C(=N\OC(C)(C)C(=O)O)c2csc(=N)[nH]2)C(=O)N1S(=O)(=O)O QPANAKANIQQQLSELEKNSGGRLGVALIDTADNSQILYRGDERFPMCSTSKVMAVSALLKQSETDKNLLAKRMEIKQSDLVNYNPIAEKHLDTGMTLAEFSAATIQYSDNTAMNKILEHLGGPAKVTEFARTIGDKTFRLDRTEPTLNTAIPGDKRDTTSPQAMAISLQNLTLGKALAEPQRAQLVEWMKGNTTGGASIRAGLPTTWVVGDKTGSGDYGTTNDIAVIWPANHAPLVLVTYFTQPQQNAEARKDVLAAAAKIVTAGL train_WT_idx003572 train +7-ethoxy-4-trifluoromethylcoumarin CO[C@@]1(N=C(O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@@H]21 QPANAKANIQQQLSELEKNSGGRLGVALIDTADNSQILYRGDERFPMCSTSKVMAVSALLKQSETDKNLLAKRMEIKQSDLVNYNPIAEKHLDTGMTLAEFSAATIQYSDNTAMNKILEHLGGPAKVTEFARTIGDKTFRLDRTEPTLNTAIPGDKRDTTSPQAMAISLQNLTLGKALAEPQRAQLVEWMKGNTTGGASIRAGLPTTWVVGDKTGSGDYGTTNDIAVIWPANHAPLVLVTYFTQPQQNAEARKDVLAAAAKIVTAGL train_WT_idx003573 train +4-chloroindole CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O QPANAKANIQQQLSELEKNSGGRLGVALIDTADNSQILYRGDERFPMCSTSKVMAVSALLKQSETDKNLLAKRMEIKQSDLVNYNPIAEKHLDTGMTLAEFSAATIQYSDNTAMNKILEHLGGPAKVTEFARTIGDKTFRLDRTEPTLNTAIPGDKRDTTSPQAMAISLQNLTLGKALAEPQRAQLVEWMKGNTTGGASIRAGLPTTWVVGDKTGSGDYGTTNDIAVIWPANHAPLVLVTYFTQPQQNAEARKDVLAAAAKIVTAGL train_WT_idx003574 train +benzo[a]pyrene-7,8-diol CO[C@@]1(N=C([O-])C(C(=O)O)c2ccc([O-])cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21.[Na+].[Na+] QPANAKANIQQQLSELEKNSGGRLGVALIDTADNSQILYRGDERFPMCSTSKVMAVSALLKQSETDKNLLAKRMEIKQSDLVNYNPIAEKHLDTGMTLAEFSAATIQYSDNTAMNKILEHLGGPAKVTEFARTIGDKTFRLDRTEPTLNTAIPGDKRDTTSPQAMAISLQNLTLGKALAEPQRAQLVEWMKGNTTGGASIRAGLPTTWVVGDKTGSGDYGTTNDIAVIWPANHAPLVLVTYFTQPQQNAEARKDVLAAAAKIVTAGL train_WT_idx003575 train +benzo[a]pyrene-7,8-diol CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MSIQHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVEYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDRWEPELNEAIPNDERDTTMPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW train_WT_idx003577 train +benzo[a]pyrene-7,8-diol O=C([O-])C1=C(C[n+]2ccccc2)CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MSIQHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVEYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDRWEPELNEAIPNDERDTTMPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW train_WT_idx003578 train +benzo[a]pyrene-7,8-diol CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MMRKSVRRAMLMTTACVSLLLASVPLCAQANDVQQKLAALEKSSGGRLGVALINTADNTQTLYRADERFAMCSTSKVMAVAAVLKQSETQKGLLSQRVEIKPSDLINYNPIAEKHVNGTMTFGELSAAALQYSDNTAMNKLIAHLGGPDKVTAFARTIGDDTFRLDRTEPTLNTAIPGDPRDTTTPLAMAQALRNLTLGNALGDTQRAQLVMWLKGNTTGAASIQAGLPTSWVVGDKTGSGGYGTTNDIAVIWPEGRAPLVLVTYFTQSEPKAESRRDVLAAAARIVTDGY train_WT_idx003580 train +benzo[a]pyrene-7,8-diol CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O MMRKSVRRAMLMTTACVSLLLASVPLCAQANDVQQKLAALEKSSGGRLGVALINTADNTQTLYRADERFAMCSTSKVMAVAAVLKQSETQKGLLSQRVEIKPSDLINYNPIAEKHVNGTMTFGELSAAALQYSDNTAMNKLIAHLGGPDKVTAFARTIGDDTFRLDRTEPTLNTAIPGDPRDTTTPLAMAQALRNLTLGNALGDTQRAQLVMWLKGNTTGAASIQAGLPTSWVVGDKTGSGGYGTTNDIAVIWPEGRAPLVLVTYFTQSEPKAESRRDVLAAAARIVTDGY train_WT_idx003581 train +benzo[a]pyrene-7,8-diol CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)Cc3cccs3)[C@H]2SC1 MMRKSVRRAMLMTTACVSLLLASVPLCAQANDVQQKLAALEKSSGGRLGVALINTADNTQTLYRADERFAMCSTSKVMAVAAVLKQSETQKGLLSQRVEIKPSDLINYNPIAEKHVNGTMTFGELSAAALQYSDNTAMNKLIAHLGGPDKVTAFARTIGDDTFRLDRTEPTLNTAIPGDPRDTTTPLAMAQALRNLTLGNALGDTQRAQLVMWLKGNTTGAASIQAGLPTSWVVGDKTGSGGYGTTNDIAVIWPEGRAPLVLVTYFTQSEPKAESRRDVLAAAARIVTDGY train_WT_idx003582 train +benzo[a]pyrene-7,8-diol CC(C)(O/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12)c1csc(=N)[nH]1)C(=O)[O-] MMRKSVRRAMLMTTACVSLLLASVPLCAQANDVQQKLAALEKSSGGRLGVALINTADNTQTLYRADERFAMCSTSKVMAVAAVLKQSETQKGLLSQRVEIKPSDLINYNPIAEKHVNGTMTFGELSAAALQYSDNTAMNKLIAHLGGPDKVTAFARTIGDDTFRLDRTEPTLNTAIPGDPRDTTTPLAMAQALRNLTLGNALGDTQRAQLVMWLKGNTTGAASIQAGLPTSWVVGDKTGSGGYGTTNDIAVIWPEGRAPLVLVTYFTQSEPKAESRRDVLAAAARIVTDGY train_WT_idx003584 train +benzo[a]pyrene-7,8-diol CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(=N)[nH]1 MMRKSVRRAMLMTTACVSLLLASVPLCAQANDVQQKLAALEKSSGGRLGVALINTADNTQTLYRADERFAMCSTSKVMAVAAVLKQSETQKGLLSQRVEIKPSDLINYNPIAEKHVNGTMTFGELSAAALQYSDNTAMNKLIAHLGGPDKVTAFARTIGDDTFRLDRTEPTLNTAIPGDPRDTTTPLAMAQALRNLTLGNALGDTQRAQLVMWLKGNTTGAASIQAGLPTSWVVGDKTGSGGYGTTNDIAVIWPEGRAPLVLVTYFTQSEPKAESRRDVLAAAARIVTDGY train_WT_idx003585 train +benzo[a]pyrene-7,8-diol C[C@H]1[C@H](N=C(O)/C(=N\OC(C)(C)C(=O)O)c2csc(=N)[nH]2)C(=O)N1S(=O)(=O)O MMRKSVRRAMLMTTACVSLLLASVPLCAQANDVQQKLAALEKSSGGRLGVALINTADNTQTLYRADERFAMCSTSKVMAVAAVLKQSETQKGLLSQRVEIKPSDLINYNPIAEKHVNGTMTFGELSAAALQYSDNTAMNKLIAHLGGPDKVTAFARTIGDDTFRLDRTEPTLNTAIPGDPRDTTTPLAMAQALRNLTLGNALGDTQRAQLVMWLKGNTTGAASIQAGLPTSWVVGDKTGSGGYGTTNDIAVIWPEGRAPLVLVTYFTQSEPKAESRRDVLAAAARIVTDGY train_WT_idx003586 train +benzo[a]pyrene-7,8-diol CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)Cc3cccs3)[C@H]2SC1 MMRKSVRRAMLMTTACVSLLLASVPLCAQANDVQQKLAALEKSSGGRLGVALINTADNTQTLYRADERFAMCSTSKVMAAAAVLKQSETQKGLLSQRVEIKPSDLINYNPIAEKHVNGTMTFGELSAAALQYSDNTAMNKLIAHLGGPDKVTAFARTIGDDTFRLDRTEPTLNTAIPGDPRDTTTPLAMAQALRNLTLGNALGDTQRAQLVMWLKGNTTGAASIRAGLPTSWVVGDKTGSGDYGTTNDIAVIWPEGRAPLVLVTYFTQSEPKAESRRDVLAAAARIVTDGY train_WT_idx003587 train +benzo[a]pyrene-7,8-diol CC(C)(O/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12)c1csc(=N)[nH]1)C(=O)[O-] MMRKSVRRAMLMTTACVSLLLASVPLCAQANDVQQKLAALEKSSGGRLGVALINTADNTQTLYRADERFAMCSTSKVMAAAAVLKQSETQKGLLSQRVEIKPSDLINYNPIAEKHVNGTMTFGELSAAALQYSDNTAMNKLIAHLGGPDKVTAFARTIGDDTFRLDRTEPTLNTAIPGDPRDTTTPLAMAQALRNLTLGNALGDTQRAQLVMWLKGNTTGAASIRAGLPTSWVVGDKTGSGDYGTTNDIAVIWPEGRAPLVLVTYFTQSEPKAESRRDVLAAAARIVTDGY train_WT_idx003589 train +benzo[a]pyrene-7,8-diol C[C@H]1[C@H](N=C(O)/C(=N\OC(C)(C)C(=O)O)c2csc(=N)[nH]2)C(=O)N1S(=O)(=O)O MMRKSVRRAMLMTTACVSLLLASVPLCAQANDVQQKLAALEKSSGGRLGVALINTADNTQTLYRADERFAMCSTSKVMAAAAVLKQSETQKGLLSQRVEIKPSDLINYNPIAEKHVNGTMTFGELSAAALQYSDNTAMNKLIAHLGGPDKVTAFARTIGDDTFRLDRTEPTLNTAIPGDPRDTTTPLAMAQALRNLTLGNALGDTQRAQLVMWLKGNTTGAASIRAGLPTSWVVGDKTGSGDYGTTNDIAVIWPEGRAPLVLVTYFTQSEPKAESRRDVLAAAARIVTDGY train_WT_idx003590 train +benzo[a]pyrene-7,8-diol CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(=N)[nH]1 MMRKSVRRAMLMTTACVSLLLASVPLCAQANDVQQKLAALEKSSGGRLGVALINTADNTQTLYRADERFAMCSTSKVMAAAAVLKQSETQKGLLSQRVEIKPSDLINYNPIAEKHVNGTMTFGELSAAALQYSDNTAMNKLIAHLGGPDKVTAFARTIGDDTFRLDRTEPTLNTAIPGDPRDTTTPLAMAQALRNLTLGNALGDTQRAQLVMWLKGNTTGAASIRAGLPTSWVVGDKTGSGDYGTTNDIAVIWPEGRAPLVLVTYFTQSEPKAESRRDVLAAAARIVTDGY train_WT_idx003591 train +benzo[a]pyrene-7,8-diol CC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C(=O)O MSIQHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVEYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDRWEPELNEAIPNDERDTTMPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW train_WT_idx003592 train +benzo[a]pyrene-7,8-diol CC1(C)S[C@@H]2[C@H](N=C(O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O MSIQHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVEYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDRWEPELNEAIPNDERDTTMPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW train_WT_idx003593 train +benzo[a]pyrene-7,8-diol CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MKKVLSLTALMMVLNHSSFAYPMPNPFPPFRIAGNLYYVGTDDLASYLIVTPRGNILINSDLEANVPMIKASIKKLGFKFSDTKILLISHAHFDHAAGSELIKQQTKAKYMVMDEDVSVILSGGKSDFHYANDSSTYFTQSTVDKVLHDGERVELGGTVLTAHLTPGHTRGCTTWTMKLKDHGKQYQAVIIGSIGVNPGYKLVDNITYPKIAEDYKHSIKVLESMRCDIFLGSHAGMFDLKNKYVLLQKGQNNPFVDPTGCKNYIEQKANDFYTELKKQETA train_WT_idx003594 train +benzo[a]pyrene-7,8-diol CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(=N)[nH]1 MKKVLSLTALMMVLNHSSFAYPMPNPFPPFRIAGNLYYVGTDDLASYLIVTPRGNILINSDLEANVPMIKASIKKLGFKFSDTKILLISHAHFDHAAGSELIKQQTKAKYMVMDEDVSVILSGGKSDFHYANDSSTYFTQSTVDKVLHDGERVELGGTVLTAHLTPGHTRGCTTWTMKLKDHGKQYQAVIIGSIGVNPGYKLVDNITYPKIAEDYKHSIKVLESMRCDIFLGSHAGMFDLKNKYVLLQKGQNNPFVDPTGCKNYIEQKANDFYTELKKQETA train_WT_idx003596 train +benzo[a]pyrene-7,8-diol CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)Cc3cccs3)[C@H]2SC1 MKKVLSLTALMMVLNHSSFAYPMPNPFPPFRIAGNLYYVGTDDLASYLIVTPRGNILINSDLEANVPMIKASIKKLGFKFSDTKILLISHAHFDHAAGSELIKQQTKAKYMVMDEDVSVILSGGKSDFHYANDSSTYFTQSTVDKVLHDGERVELGGTVLTAHLTPGHTRGCTTWTMKLKDHGKQYQAVIIGSIGVNPGYKLVDNITYPKIAEDYKHSIKVLESMRCDIFLGSHAGMFDLKNKYVLLQKGQNNPFVDPTGCKNYIEQKANDFYTELKKQETA train_WT_idx003597 train +benzo[a]pyrene-7,8-diol O=C(O)C1=C(/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MKKVLSLTALMMVLNHSSFAYPMPNPFPPFRIAGNLYYVGTDDLASYLIVTPRGNILINSDLEANVPMIKASIKKLGFKFSDTKILLISHAHFDHAAGSELIKQQTKAKYMVMDEDVSVILSGGKSDFHYANDSSTYFTQSTVDKVLHDGERVELGGTVLTAHLTPGHTRGCTTWTMKLKDHGKQYQAVIIGSIGVNPGYKLVDNITYPKIAEDYKHSIKVLESMRCDIFLGSHAGMFDLKNKYVLLQKGQNNPFVDPTGCKNYIEQKANDFYTELKKQETA train_WT_idx003598 train +benzo[a]pyrene-7,8-diol CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1 MKKVLSLTALMMVLNHSSFAYPMPNPFPPFRIAGNLYYVGTDDLASYLIVTPRGNILINSDLEANVPMIKASIKKLGFKFSDTKILLISHAHFDHAAGSELIKQQTKAKYMVMDEDVSVILSGGKSDFHYANDSSTYFTQSTVDKVLHDGERVELGGTVLTAHLTPGHTRGCTTWTMKLKDHGKQYQAVIIGSIGVNPGYKLVDNITYPKIAEDYKHSIKVLESMRCDIFLGSHAGMFDLKNKYVLLQKGQNNPFVDPTGCKNYIEQKANDFYTELKKQETA train_WT_idx003599 train +benzo[a]pyrene-7,8-diol C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12 MKKVLSLTALMMVLNHSSFAYPMPNPFPPFRIAGNLYYVGTDDLASYLIVTPRGNILINSDLEANVPMIKASIKKLGFKFSDTKILLISHAHFDHAAGSELIKQQTKAKYMVMDEDVSVILSGGKSDFHYANDSSTYFTQSTVDKVLHDGERVELGGTVLTAHLTPGHTRGCTTWTMKLKDHGKQYQAVIIGSIGVNPGYKLVDNITYPKIAEDYKHSIKVLESMRCDIFLGSHAGMFDLKNKYVLLQKGQNNPFVDPTGCKNYIEQKANDFYTELKKQETA train_WT_idx003600 train +benzo[a]pyrene-7,8-diol [Zn+2] MKKVLSLTALMMVLNHSSFAYPMPNPFPPFRIAGNLYYVGTDDLASYLIVTPRGNILINSDLEANVPMIKASIKKLGFKFSDTKILLISHAHFDHAAGSELIKQQTKAKYMVMDEDVSVILSGGKSDFHYANDSSTYFTQSTVDKVLHDGERVELGGTVLTAHLTPGHTRGCTTWTMKLKDHGKQYQAVIIGSIGVNPGYKLVDNITYPKIAEDYKHSIKVLESMRCDIFLGSHAGMFDLKNKYVLLQKGQNNPFVDPTGCKNYIEQKANDFYTELKKQETA train_WT_idx003601 train +benzo[a]pyrene-7,8-diol O=C([O-])C1=C(C[n+]2ccccc2)CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MSKLSVFFIFLFCSIATAAESLPDLKIEKLDEGVYVHTSFEEVNGWGVVPKHGLVVLVNAEAYLIDTPFTAKDTEKLVTWFVERGYKIKGSISSHFHSDSTGGIEWLNSRSIPTYASELTNELLKKDGKVQATNSFSGVNYWLVKNKIEVFYPGPGHTPDNVVVWLPERKILFGGCFIKPYGLGNLGDANIEAWPKSAKLLKSKYGKAKLVVPSHSEVGDASLLKLTLEQAVKGLNESKKPSKPSN train_WT_idx003602 train +benzo[a]pyrene-7,8-diol O=C(O)C1=C(/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MSKLSVFFIFLFCSIATAAESLPDLKIEKLDEGVYVHTSFEEVNGWGVVPKHGLVVLVNAEAYLIDTPFTAKDTEKLVTWFVERGYKIKGSISSHFHSDSTGGIEWLNSRSIPTYASELTNELLKKDGKVQATNSFSGVNYWLVKNKIEVFYPGPGHTPDNVVVWLPERKILFGGCFIKPYGLGNLGDANIEAWPKSAKLLKSKYGKAKLVVPSHSEVGDASLLKLTLEQAVKGLNESKKPSKPSN train_WT_idx003603 train +benzo[a]pyrene-7,8-diol CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MSKLSVFFIFLFCSIATAAESLPDLKIEKLDEGVYVHTSFEEVNGWGVVPKHGLVVLVNAEAYLIDTPFTAKDTEKLVTWFVERGYKIKGSISSHFHSDSTGGIEWLNSRSIPTYASELTNELLKKDGKVQATNSFSGVNYWLVKNKIEVFYPGPGHTPDNVVVWLPERKILFGGCFIKPYGLGNLGDANIEAWPKSAKLLKSKYGKAKLVVPSHSEVGDASLLKLTLEQAVKGLNESKKPSKPSN train_WT_idx003604 train +benzo[a]pyrene-7,8-diol CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O MSNKVNFKTASFLFSVCLALSAFNAHANKSDAAAKQIKKLEEDFDGRIGVFAIDTGSGNTFGYRSDERFPLCSSFKGFLAAAVLERVQQKKLDINQKVKYESRDLEYHSPITTKYKGSGMTLGDMASAALQYSDNGATNIIMERFLGGPEGMTKFMRSIGDNEFRLDRWELELNTAIPGDKRDTSTPKAVANSLNKLALGNVLNAKVKAIYQNWLKGNTTGDARIRASVPADWVVGDKTGSCGAIGTANDYAVIWPKNRAPLIVSIYTTRKSKDDKHSDKTIAEASRIAIQAID train_WT_idx003605 train +benzo[a]pyrene-7,8-diol CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MKFRHALSSAFVLLGCIAASAHAKTICTAIADAGTGKLLVQDGDCGRRASPASTFKIAISLMGYDAGFLRNEHDPVLPYRDSYIAWGGEAWKQPTDPTRWLKYSVVWYSQQVAHHLGAQRFAQYAKAFGYGNADVSGDPGQNNGLDRAWIGSSLQISPLEQLEFLGKMLDRKLPVSPTAVDMTERIVESTTLADGTVVHGKTGVSYPLLADGTRDWARGSGWFVGWIVRGKQTLVFARLTQDERKQPVSAGIRTREAFLRDLPRLLAAR train_WT_idx003606 train +benzo[a]pyrene-7,8-diol CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O MSLNVKQSRIAILFSSCLISISFFSQANTKGIDEIKNLETDFNGRIGVYALDTGSGKSFSYRANERFPLCSSFKGFLAAAVLKGSQDNRLNLNQIVNYNTRSLEFHSPITTKYKDNGMSLGDMAAAALQYSDNGATNIILERYIGGPEGMTKFMRSIGDEDFRLDRWELDLNTAIPGDERDTSTPAAVAKSLKTLALGNILSEHEKETYQTWLKGNTTGAARIRASVPSDWVVGDKTGSCGAYGTANDYAVVWPKNRAPLIISVYTTKNEKEAKHEDKVIAEASRIAIDNLK train_WT_idx003607 train +benzo[a]pyrene-7,8-diol CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)O MSLNVKQSRIAILFSSCLISISFFSQANTKGIDEIKNLETDFNGRIGVYALDTGSGKSFSYRANERFPLCSSFKGFLAAAVLKGSQDNRLNLNQIVNYNTRSLEFHSPITTKYKDNGMSLGDMAAAALQYSDNGATNIILERYIGGPEGMTKFMRSIGDEDFRLDRWELDLNTAIPGDERDTSTPAAVAKSLKTLALGNILSEHEKETYQTWLKGNTTGAARIRASVPSDWVVGDKTGSCGAYGTANDYAVVWPKNRAPLIISVYTTKNEKEAKHEDKVIAEASRIAIDNLK train_WT_idx003608 train +benzo[a]pyrene-7,8-diol CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)Cc3cccs3)[C@H]2SC1 MSLNVKQSRIAILFSSCLISISFFSQANTKGIDEIKNLETDFNGRIGVYALDTGSGKSFSYRANERFPLCSSFKGFLAAAVLKGSQDNRLNLNQIVNYNTRSLEFHSPITTKYKDNGMSLGDMAAAALQYSDNGATNIILERYIGGPEGMTKFMRSIGDEDFRLDRWELDLNTAIPGDERDTSTPAAVAKSLKTLALGNILSEHEKETYQTWLKGNTTGAARIRASVPSDWVVGDKTGSCGAYGTANDYAVVWPKNRAPLIISVYTTKNEKEAKHEDKVIAEASRIAIDNLK train_WT_idx003609 train +benzo[a]pyrene-7,8-diol CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(=N)[nH]1 MSLNVKQSRIAILFSSCLISISFFSQANTKGIDEIKNLETDFNGRIGVYALDTGSGKSFSYRANERFPLCSSFKGFLAAAVLKGSQDNRLNLNQIVNYNTRSLEFHSPITTKYKDNGMSLGDMAAAALQYSDNGATNIILERYIGGPEGMTKFMRSIGDEDFRLDRWELDLNTAIPGDERDTSTPAAVAKSLKTLALGNILSEHEKETYQTWLKGNTTGAARIRASVPSDWVVGDKTGSCGAYGTANDYAVVWPKNRAPLIISVYTTKNEKEAKHEDKVIAEASRIAIDNLK train_WT_idx003610 train +benzo[a]pyrene-7,8-diol CO[C@@]1(N=C(O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21 MSLNVKQSRIAILFSSCLISISFFSQANTKGIDEIKNLETDFNGRIGVYALDTGSGKSFSYRANERFPLCSSFKGFLAAAVLKGSQDNRLNLNQIVNYNTRSLEFHSPITTKYKDNGMSLGDMAAAALQYSDNGATNIILERYIGGPEGMTKFMRSIGDEDFRLDRWELDLNTAIPGDERDTSTPAAVAKSLKTLALGNILSEHEKETYQTWLKGNTTGAARIRASVPSDWVVGDKTGSCGAYGTANDYAVVWPKNRAPLIISVYTTKNEKEAKHEDKVIAEASRIAIDNLK train_WT_idx003613 train +benzo[a]pyrene-7,8-diol CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)Cc3cccs3)[C@H]2SC1 MSIQHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMLSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVKYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDHWEPELNEAIPNDERDTTMPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW train_WT_idx003614 train +nadph CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@H]12)c1ccco1 MSIQHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMLSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVKYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDHWEPELNEAIPNDERDTTMPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW train_WT_idx003615 train +nadph CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(=N)[nH]1 MSIQHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMLSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVKYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDHWEPELNEAIPNDERDTTMPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW train_WT_idx003616 train +nadph CCN1CCN(C(O)=N[C@@H](C(O)=N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O MKKSLSATLISALLAFSAPGFSAADNVAAVVDSTIKPLMAQQDIPGMAVAVSVKGKPYYFNYGFADVQAKQPVTENTLFELGSVSKTFTGVLGAVSVAKKEMTLNDPAEKYQPELALPQWKGITLLDLATYTAGGLPLQVPDAVKSRADLLHFYQQWQPSRKPGDMRLYANSSIGLFGALTANAAGMPYDQLLTARILAPLGLSHTFITVPESAQSQYAYGYKNKKPVRVSPGQLDAESYGVKSASKDMLRWAEMNMEPSRAGNADLEMAMYLAQTRYYKTAAINQGLGWEMYDWPQQKDMIINGVTNEVALQPHPVTDNQVQPYNRASWVHKTGATTGFGAYVAFIPEKQVAIVILANKNYPNTERVKAAQAILSALE train_WT_idx003617 train +nadph CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)Cc3cccs3)[C@H]2SC1 MKKSLSATLISALLAFSAPGFSAADNVAAVVDSTIKPLMAQQDIPGMAVAVSVKGKPYYFNYGFADVQAKQPVTENTLFELGSVSKTFTGVLGAVSVAKKEMTLNDPAEKYQPELALPQWKGITLLDLATYTAGGLPLQVPDAVKSRADLLHFYQQWQPSRKPGDMRLYANSSIGLFGALTANAAGMPYDQLLTARILAPLGLSHTFITVPESAQSQYAYGYKNKKPVRVSPGQLDAESYGVKSASKDMLRWAEMNMEPSRAGNADLEMAMYLAQTRYYKTAAINQGLGWEMYDWPQQKDMIINGVTNEVALQPHPVTDNQVQPYNRASWVHKTGATTGFGAYVAFIPEKQVAIVILANKNYPNTERVKAAQAILSALE train_WT_idx003618 train +nadph CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(=N)[nH]1 MKKSLSATLISALLAFSAPGFSAADNVAAVVDSTIKPLMAQQDIPGMAVAVSVKGKPYYFNYGFADVQAKQPVTENTLFELGSVSKTFTGVLGAVSVAKKEMTLNDPAEKYQPELALPQWKGITLLDLATYTAGGLPLQVPDAVKSRADLLHFYQQWQPSRKPGDMRLYANSSIGLFGALTANAAGMPYDQLLTARILAPLGLSHTFITVPESAQSQYAYGYKNKKPVRVSPGQLDAESYGVKSASKDMLRWAEMNMEPSRAGNADLEMAMYLAQTRYYKTAAINQGLGWEMYDWPQQKDMIINGVTNEVALQPHPVTDNQVQPYNRASWVHKTGATTGFGAYVAFIPEKQVAIVILANKNYPNTERVKAAQAILSALE train_WT_idx003619 train +nadph CC(C)(O/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12)c1csc(=N)[nH]1)C(=O)[O-] MKKSLSATLISALLAFSAPGFSAADNVAAVVDSTIKPLMAQQDIPGMAVAVSVKGKPYYFNYGFADVQAKQPVTENTLFELGSVSKTFTGVLGAVSVAKKEMTLNDPAEKYQPELALPQWKGITLLDLATYTAGGLPLQVPDAVKSRADLLHFYQQWQPSRKPGDMRLYANSSIGLFGALTANAAGMPYDQLLTARILAPLGLSHTFITVPESAQSQYAYGYKNKKPVRVSPGQLDAESYGVKSASKDMLRWAEMNMEPSRAGNADLEMAMYLAQTRYYKTAAINQGLGWEMYDWPQQKDMIINGVTNEVALQPHPVTDNQVQPYNRASWVHKTGATTGFGAYVAFIPEKQVAIVILANKNYPNTERVKAAQAILSALE train_WT_idx003620 train +nadph CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)CCC[C@@H](N)C(=O)O)[C@H]2SC1 MMRKSLCCALLLGISCSALATPVSEKQLAEVVANTITPLMKAQSVPGMAVAVIYQGKPHYYTFGKADIAANKPVTPQTLFELGSISKTFTGVLGGDAIARGEISLDDAVTRYWPQLTGKQWQGIRMLDLATYTAGGLPLQVPDEVTDNASLLRFYQNWQPQWKPGTTRLYANASIGLFGALAVKPSGMPYEQAMTTRVLKPLKLDHTWINVPKAEEAHYAWGYRDGKAVRVSPGMLDAQAYGVKTNVQDMANWVMANMAPENVADASLKQGIALAQSRYWRIGSMYQGLGWEMLNWPVEANTVVEGSDSKVALAPLPVAEVNPPAPPVKASWVHKTGSTGGFGSYVAFIPEKQIGIVMLANTSYPNPARVEAAYHILEALQ train_WT_idx003621 train +nadph CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MSIQHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDKLGARVGYIELDLNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVEYSPVTEKHLTDGMTVRELCSAAITMGDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDRWEPELNEAIPNDERDTTMPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAE train_WT_idx003622 train +nadph CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O MSIQHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVEYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDRWEPELNEAIPNDERDTTMPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW train_WT_idx003623 train +nadph CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O MSIQHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDKLGARVGYIELDLNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVEYSPVTEKHLTDGMTVRELCSAAITMGDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDRWEPELNEAIPNDERDTTMPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAE train_WT_idx003625 train +nadph CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)O MSIQHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDKLGARVGYIELDLNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVKYSPVTEKHLTDGMTVRELCSAAITMGDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDRWEPELNEAIPNDERDTTMPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGASERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEI train_WT_idx003626 train +nadph CCN1CCN(C(O)=N[C@@H](C(O)=N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O MSIQHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVEYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDRWEPELNEAIPNDERDTTMPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW train_WT_idx003627 train +nadph CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@H]12)c1ccco1 MSIQHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVEYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDRWEPELNEAIPNDERDTTMPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW train_WT_idx003629 train +nadph CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(=N)[nH]1 MSIQHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVEYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDRWEPELNEAIPNDERDTTMPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW train_WT_idx003630 train +nadph CC(C)(O/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12)c1csc(=N)[nH]1)C(=O)[O-] MSIQHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVEYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDRWEPELNEAIPNDERDTTMPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW train_WT_idx003631 train +nadph O=C(O)C1=C(/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MMRKSLCCALLLGISCSALATPVSEKQLAEVVANTITPLMKAQSVPGMAVAVIYQGKPHYYTFGKADIAANKPVTPQTLFELGSISKTFTGVLGGDAIARGEISLDDAVTRYWPQLTGKQWQGIRMLDLATYTAGGLPLQVPDEVTDNASLLRFYQNWQPQWKPGTTRLYANASIGLFGALAVKPSGMPYEQAMTTRVLKPLKLDHTWINVPKAEEAHYAWGYRDGKAVRVSPGMLDAQAYGVKTNVQDMANWVMANMAPENVADASLKQGIALAQSRYWRIGSMYQGLGWEMLNWPVEANTVVEGSDSKVALAPLPVAEVNPPAPPVKASWVHKTGSTGGFGSYVAFIPEKQIGIVMLANTSYPNPARVEAAYHILEALQ train_WT_idx003632 train +nadph O=C(O)C1=C(/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MMKKSICCALLLTASFSTFAAAKTEQQIADIVNRTITPLMQEQAIPGMAVAIIYEGKPYYFTWGKADIANNHPVTQQTLFELGSVSKTFNGVLGGDRIARGEIKLSDPVTKYWPELTGKQWRGISLLHLATYTAGGLPLQIPGDVTDKAELLRFYQNWQPQWTPGAKRLYANSSIGLFGALAVKSSGMSYEEAMTRRVLQPLKLAHTWITVPQSEQKNYAWGYLEGKPVHVSPGQLDAEAYGVKSSVIDMARWVQANMDASHVQEKTLQQGIELAQSRYWRIGDMYQGLGWEMLNWPLKADSIINGSDSKVALAALPAVEVNPPAPAVKASWVHKTGSTGGFGSYVAFVPEKNLGIVMLANKSYPNPARVEAAWRILEKLQ train_WT_idx003633 train +nadph O=C(O)C1=C(/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MRDTRFPCLCGIAASTLLFATTPAIAGEAPADRLKALVDAAVQPVMKANDIPGLAVAISLKGEPHYFSYGLASKEDGRRVTPETLFEIGSVSKTFTATLAGYALTQDKMRLDDRASQHWPALQGSRFDGISLLDLATYTAGGLPLQFPDSVQKDQAQIRDYYRQWQPTYAPGSQRLYSNPSIGLFGYLAARSLGQPFERLMEQQVFPALGLEQTHLDVPEAALAQYAQGYGKDDRPLRVGPGPLDAEGYGVKTSAADLLRFVDANLHPERLDRPWAQALDATHRGYYKVGDMTQGLGWEAYDWPISLKRLQAGNSTPMALQPHRIARLPAPQALEGQRLLNKTGSTNGFGAYVAFVPGRDLGLVILANRNYPNAERVKIAYAILSGLEQQGKVPLKR train_WT_idx003634 train +nadph O=C([O-])C1=C(C[n+]2ccccc2)CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MMRKSLCCALLLGISCSALATPVSEKQLAEVVANTITPLMKAQSVPGMAVAVIYQGKPHYYTFGKADIAANKPVTPQTLFELGSISKTFTGVLGGDAIARGEISLDDAVTRYWPQLTGKQWQGIRMLDLATYTAGGLPLQVPDEVTDNASLLRFYQNWQPQWKPGTTRLYANASIGLFGALAVKPSGMPYEQAMTTRVLKPLKLDHTWINVPKAEEAHYAWGYRDGKAVRVSPGMLDAQAYGVKTNVQDMANWVMANMAPENVADASLKQGIALAQSRYWRIGSMYQGLGWEMLNWPVEANTVVEGSDSKVALAPLPVAEVNPPAPPVKASWVHKTGSTGGFGSYVAFIPEKQIGIVMLANTSYPNPARVEAAYHILEALQ train_WT_idx003635 train +nadph O=C([O-])C1=C(C[n+]2ccccc2)CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MMKKSICCALLLTASFSTFAAAKTEQQIADIVNRTITPLMQEQAIPGMAVAIIYEGKPYYFTWGKADIANNHPVTQQTLFELGSVSKTFNGVLGGDRIARGEIKLSDPVTKYWPELTGKQWRGISLLHLATYTAGGLPLQIPGDVTDKAELLRFYQNWQPQWTPGAKRLYANSSIGLFGALAVKSSGMSYEEAMTRRVLQPLKLAHTWITVPQSEQKNYAWGYLEGKPVHVSPGQLDAEAYGVKSSVIDMARWVQANMDASHVQEKTLQQGIELAQSRYWRIGDMYQGLGWEMLNWPLKADSIINGSDSKVALAALPAVEVNPPAPAVKASWVHKTGSTGGFGSYVAFVPEKNLGIVMLANKSYPNPARVEAAWRILEKLQ train_WT_idx003636 train +nadph O=C([O-])C1=C(C[n+]2ccccc2)CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MFKTTLCALLITASCSTFAAPQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWGYADIAKKQPVTQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNGITLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANSSIGLFGALAVKPSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGYREGKAVHVSPGALDAEAYGVKSTIEDMARWVQSNLKPLDINEKTLQQGIQLAQSRYWQTGDMYQGLGWEMLDWPVNPDSIINGSDNKIALAARPVKAITPPTPAVRASWVHKTGATGGFGSYVAFIPEKELGIVMLANKNYPNPARVDAAWQILNALQ train_WT_idx003637 train +nadph O=C([O-])C1=C(C[n+]2ccccc2)CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MRDTRFPCLCGIAASTLLFATTPAIAGEAPADRLKALVDAAVQPVMKANDIPGLAVAISLKGEPHYFSYGLASKEDGRRVTPETLFEIGSVSKTFTATLAGYALTQDKMRLDDRASQHWPALQGSRFDGISLLDLATYTAGGLPLQFPDSVQKDQAQIRDYYRQWQPTYAPGSQRLYSNPSIGLFGYLAARSLGQPFERLMEQQVFPALGLEQTHLDVPEAALAQYAQGYGKDDRPLRVGPGPLDAEGYGVKTSAADLLRFVDANLHPERLDRPWAQALDATHRGYYKVGDMTQGLGWEAYDWPISLKRLQAGNSTPMALQPHRIARLPAPQALEGQRLLNKTGSTNGFGAYVAFVPGRDLGLVILANRNYPNAERVKIAYAILSGLEQQGKVPLKR train_WT_idx003638 train +nadph Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](N=C(O)Cn4cnnn4)[C@H]3SC2)s1 MMRKSLCCALLLGISCSALATPVSEKQLAEVVANTITPLMKAQSVPGMAVAVIYQGKPHYYTFGKADIAANKPVTPQTLFELGSISKTFTGVLGGDAIARGEISLDDAVTRYWPQLTGKQWQGIRMLDLATYTAGGLPLQVPDEVTDNASLLRFYQNWQPQWKPGTTRLYANASIGLFGALAVKPSGMPYEQAMTTRVLKPLKLDHTWINVPKAEEAHYAWGYRDGKAVRVSPGMLDAQAYGVKTNVQDMANWVMANMAPENVADASLKQGIALAQSRYWRIGSMYQGLGWEMLNWPVEANTVVEGSDSKVALAPLPVAEVNPPAPPVKASWVHKTGSTGGFGSYVAFIPEKQIGIVMLANTSYPNPARVEAAYHILEALQ train_WT_idx003639 train +nadph Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](N=C(O)Cn4cnnn4)[C@H]3SC2)s1 MMKKSICCALLLTASFSTFAAAKTEQQIADIVNRTITPLMQEQAIPGMAVAIIYEGKPYYFTWGKADIANNHPVTQQTLFELGSVSKTFNGVLGGDRIARGEIKLSDPVTKYWPELTGKQWRGISLLHLATYTAGGLPLQIPGDVTDKAELLRFYQNWQPQWTPGAKRLYANSSIGLFGALAVKSSGMSYEEAMTRRVLQPLKLAHTWITVPQSEQKNYAWGYLEGKPVHVSPGQLDAEAYGVKSSVIDMARWVQANMDASHVQEKTLQQGIELAQSRYWRIGDMYQGLGWEMLNWPLKADSIINGSDSKVALAALPAVEVNPPAPAVKASWVHKTGSTGGFGSYVAFVPEKNLGIVMLANKSYPNPARVEAAWRILEKLQ train_WT_idx003640 train +nadph CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)Cc3cccs3)[C@H]2SC1 MMKKSICCALLLTASFSTFAAAKTEQQIADIVNRTITPLMQEQAIPGMAVAIIYEGKPYYFTWGKADIANNHPVTQQTLFELGSVSKTFNGVLGGDRIARGEIKLSDPVTKYWPELTGKQWRGISLLHLATYTAGGLPLQIPGDVTDKAELLRFYQNWQPQWTPGAKRLYANSSIGLFGALAVKSSGMSYEEAMTRRVLQPLKLAHTWITVPQSEQKNYAWGYLEGKPVHVSPGQLDAEAYGVKSSVIDMARWVQANMDASHVQEKTLQQGIELAQSRYWRIGDMYQGLGWEMLNWPLKADSIINGSDSKVALAALPAVEVNPPAPAVKASWVHKTGSTGGFGSYVAFVPEKNLGIVMLANKSYPNPARVEAAWRILEKLQ train_WT_idx003641 train +nadph CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)Cc3cccs3)[C@H]2SC1 MFKTTLCALLITASCSTFAAPQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWGYADIAKKQPVTQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNGITLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANSSIGLFGALAVKPSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGYREGKAVHVSPGALDAEAYGVKSTIEDMARWVQSNLKPLDINEKTLQQGIQLAQSRYWQTGDMYQGLGWEMLDWPVNPDSIINGSDNKIALAARPVKAITPPTPAVRASWVHKTGATGGFGSYVAFIPEKELGIVMLANKNYPNPARVDAAWQILNALQ train_WT_idx003642 train +nadph CC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)[C@H](N)c3ccccc3)[C@H]2SC1 MTKMNRCAALIAALILPTAHAAQQQDIDAVIQPLMKKYGVPGMAIAVSVDGKQQIYPYGVASKQTGKPITEQTLFEVGSLSKTFTATLAVYAQQQSKLSFKDPASHYLPDVRGSAFDGVSLLNLATHTSGLPLFVPDDVTNNAQLMAYYRAWQPKHPAGSYRVYSNLGIGMLGMIAAKSLDQPFIQAMEQGMLPALGMSHTYVQVPAAQMANYAQGYSKDDKPVRVNPGPLDAESYGIKSNARDLIRYLDANLQQVKVASVARRWPRRTSVITSAGAFTQDLMWENYPYPVKLSRLIEGNNAGMIMNGTPATAITPPQPELRAGWYNKTGSTGGFSTYAVFIPAKNIAVEMLANKWFPNDDRVEAAYHIIQALEKR train_WT_idx003646 train +nadph CC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)[C@H](N)c3ccccc3)[C@H]2SC1 MRDTRFPCLCGIAASTLLFATTPAIAGEAPADRLKALVDAAVQPVMKANDIPGLAVAISLKGEPHYFSYGLASKEDGRRVTPETLFEIGSVSKTFTATLAGYALTQDKMRLDDRASQHWPALQGSRFDGISLLDLATYTAGGLPLQFPDSVQKDQAQIRDYYRQWQPTYAPGSQRLYSNPSIGLFGYLAARSLGQPFERLMEQQVFPALGLEQTHLDVPEAALAQYAQGYGKDDRPLRVGPGPLDAEGYGVKTSAADLLRFVDANLHPERLDRPWAQALDATHRGYYKVGDMTQGLGWEAYDWPISLKRLQAGNSTPMALQPHRIARLPAPQALEGQRLLNKTGSTNGFGAYVAFVPGRDLGLVILANRNYPNAERVKIAYAILSGLEQQGKVPLKR train_WT_idx003647 train +nadph CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@H]12)c1ccco1 MFKTTLCALLITASCSTFAAPQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWGYADIAKKQPVTQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNGITLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANSSIGLFGALAVKPSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGYREGKAVHVSPGALDAEAYGVKSTIEDMARWVQSNLKPLDINEKTLQQGIQLAQSRYWQTGDMYQGLGWEMLDWPVNPDSIINGSDNKIALAARPVKAITPPTPAVRASWVHKTGATGGFGSYVAFIPEKELGIVMLANKNYPNPARVDAAWQILNALQ train_WT_idx003648 train +nadph CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(=N)[nH]1 MFKTTLCALLITASCSTFAAPQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWGYADIAKKQPVTQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNGITLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANSSIGLFGALAVKPSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGYREGKAVHVSPGALDAEAYGVKSTIEDMARWVQSNLKPLDINEKTLQQGIQLAQSRYWQTGDMYQGLGWEMLDWPVNPDSIINGSDNKIALAARPVKAITPPTPAVRASWVHKTGATGGFGSYVAFIPEKELGIVMLANKNYPNPARVDAAWQILNALQ train_WT_idx003650 train +nadph CO[C@@]1(N=C(O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@@H]21 MFKTTLCALLITASCSTFAAPQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWGYADIAKKQPVTQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNGITLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANSSIGLFGALAVKPSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGYREGKAVHVSPGALDAEAYGVKSTIEDMARWVQSNLKPLDINEKTLQQGIQLAQSRYWQTGDMYQGLGWEMLDWPVNPDSIINGSDNKIALAARPVKAITPPTPAVRASWVHKTGATGGFGSYVAFIPEKELGIVMLANKNYPNPARVDAAWQILNALQ train_WT_idx003651 train +nadph CO[C@@]1(N=C(O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@@H]21 MRDTRFPCLCGIAASTLLFATTPAIAGEAPADRLKALVDAAVQPVMKANDIPGLAVAISLKGEPHYFSYGLASKEDGRRVTPETLFEIGSVSKTFTATLAGYALTQDKMRLDDRASQHWPALQGSRFDGISLLDLATYTAGGLPLQFPDSVQKDQAQIRDYYRQWQPTYAPGSQRLYSNPSIGLFGYLAARSLGQPFERLMEQQVFPALGLEQTHLDVPEAALAQYAQGYGKDDRPLRVGPGPLDAEGYGVKTSAADLLRFVDANLHPERLDRPWAQALDATHRGYYKVGDMTQGLGWEAYDWPISLKRLQAGNSTPMALQPHRIARLPAPQALEGQRLLNKTGSTNGFGAYVAFVPGRDLGLVILANRNYPNAERVKIAYAILSGLEQQGKVPLKR train_WT_idx003652 train +nadph CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)Cc3cccs3)[C@H]2SC1 MSIQHFRVALIPFLAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMLSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVEYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDSREPELNEAIPNDERDTTMPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERDRQIAEIGASLIKHW train_WT_idx003654 train +bufuralol CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@H]12)c1ccco1 MSIQHFRVALIPFLAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMLSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVEYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDSREPELNEAIPNDERDTTMPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERDRQIAEIGASLIKHW train_WT_idx003655 train +bufuralol C[C@H]1[C@H](N=C(O)/C(=N\OC(C)(C)C(=O)O)c2csc(=N)[nH]2)C(=O)N1S(=O)(=O)O MSIQHFRVALIPFLAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMLSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVEYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDSREPELNEAIPNDERDTTMPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERDRQIAEIGASLIKHW train_WT_idx003656 train +nadp+ CC(C)(O/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12)c1csc(=N)[nH]1)C(=O)[O-] MSIQHFRVALIPFLAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMLSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVEYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDSREPELNEAIPNDERDTTMPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERDRQIAEIGASLIKHW train_WT_idx003657 train +deltamethrin CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(=N)[nH]1 MSIQHFRVALIPFLAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMLSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVEYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDSREPELNEAIPNDERDTTMPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERDRQIAEIGASLIKHW train_WT_idx003658 train +nadph CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O MRYIRLCIISLLATLPLAVHASPQPLEQIKLSESQLSGRVGMIEMDLASGRTLTAWRADERFPMMSTFKVVLCGAVLARVDAGDEQLERKIHYRQQDLVDYSPVSEKHLADGMTVGELCAAAITMSDNSAANLLLATVGGPAGLTAFLRQIGDNVTRLDRWETELNEALPGDARDTTTPASMAATLRKLLTSQRLSARSQRQLLQWMVDDRVAGPLIRSVLPAGWFIADKTGAGERGARGIVALLGPNNKAERIVVIYLRDTPASMAERNQQIAGIGAALIEHWQR train_WT_idx003659 train +deltamethrin O=C(O)C1=C(/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MRYIRLCIISLLATLPLAVHASPQPLEQIKLSESQLSGRVGMIEMDLASGRTLTAWRADERFPMMSTFKVVLCGAVLARVDAGDEQLERKIHYRQQDLVDYSPVSEKHLADGMTVGELCAAAITMSDNSAANLLLATVGGPAGLTAFLRQIGDNVTRLDRWETELNEALPGDARDTTTPASMAATLRKLLTSQRLSARSQRQLLQWMVDDRVAGPLIRSVLPAGWFIADKTGAGERGARGIVALLGPNNKAERIVVIYLRDTPASMAERNQQIAGIGAALIEHWQR train_WT_idx003660 train +esfenvalerate CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)CCC[C@@H](N)C(=O)O)[C@H]2SC1 MSIQHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVEYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDRWEPELNEAIPNDERDTTMPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW train_WT_idx003661 train +nadph C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(Oc3ccc(C(N)=O)cc3)S[C@H]12 MKNTLLKLGVCVSLLGITPFVSTISSVQAERTVEHKVIKNETGTISISQLNKNVWVHTELGYFSGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFKKRVTDVIITHAHADRIGGMKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQSVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYQILAGGCLVKSASSKDLGNVADAYVNEWSTSIENVLKRYGNINLVVPGHGEVGDRGLLLHTLDLLK train_WT_idx003662 train +esfenvalerate N=c1[nH]c(C(N=CO)C(O)=N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4cnns4)CS[C@H]23)cs1 MRSTLLAFALAVALPAAHTSAAEVPLPQLRAYTVDASWLQPMAPLQIADHTWQIGTEDLTALLVQTPDGAVLLDGGMPQMASHLLDNMKARGVTPRDLRLILLSHAHADHAGPVAELKRRTGAKVAANAESAVLLARGGSDDLHFGDGITYPPANADRIVMDGEVITVGGIVFTAHFMAGHTPGSTAWTWTDTRNGKPVRIAYADSLSAPGYQLQGNPRYPHLIEDYRRSFATVRALPCDVLLTPHPGASNWDYAAGARAGAKALTCKAYADAAEQKFDGQLAKETAGAR train_WT_idx003664 train +phenacetin CC1(C)S[C@@H]2[C@H](N=C(O)[C@@H](c3ccccc3)S(=O)(=O)O)C(=O)N2[C@H]1C(=O)O MMKGWMKCGLAGAVVLMASFWGGSVRAAGMSLTQVSGPVYVVEDNYYVQENSMVYFGAKGVTVVGATWTPDTARELHKLIKRVSRKPVLEVINTNYHTDRAGGNAYWKSIGAKVVSTRQTRDLMKSDWAEIVAFTRKGLPEYPDLPLVLPNVVHDGDFTLQEGKVRAFYAGPAHTPDGIFVYFPDEQVLYGNCILKEKLGNLSFADVKAYPQTLERLKAMKLPIKTVIGGHDSPLHGPELIDHYEALIKAAPQS train_WT_idx003665 train +2-amino-1-methyl-6-phenylimidazo[4,5-b]pyridine CCN1CCN(C(O)=N[C@@H](C(O)=N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O MRSTLLAFALAVALPAAHTSAAEVPLPQLRAYTVDASWLQPMAPLQIADHTWQIGTEDLTALLVQTPDGAVLLDGGMPQMASHLLDNMKARGVTPRDLRLILLSHAHADHAGPVAELKRRTGAKVAANAESAVLLARGGSDDLHFGDGITYPPANADRIVMDGEVITVGGIVFTAHFMAGHTPGSTAWTWTDTRNGKPVRIAYADSLSAPGYQLQGNPRYPHLIEDYRRSFATVRALPCDVLLTPHPGASNWDYAAGARAGAKALTCKAYADAAEQKFDGQLAKETAGAR train_WT_idx003666 train +retinol CCN1CCN(C(O)=N[C@@H](C(O)=N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O MKNTLLKLGVCVSLLGITPFVSTISSVQAERTVEHKVIKNETGTISISQLNKNVWVHTELGYFSGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFKKRVTDVIITHAHADRIGGMKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQSVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYQILAGGCLVKSASSKDLGNVADAYVNEWSTSIENVLKRYGNINLVVPGHGEVGDRGLLLHTLDLLK train_WT_idx003667 train +retinol CCN1CCN(C(O)=N[C@@H](C(O)=N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O MMKGWMKCGLAGAVVLMASFWGGSVRAAGMSLTQVSGPVYVVEDNYYVQENSMVYFGAKGVTVVGATWTPDTARELHKLIKRVSRKPVLEVINTNYHTDRAGGNAYWKSIGAKVVSTRQTRDLMKSDWAEIVAFTRKGLPEYPDLPLVLPNVVHDGDFTLQEGKVRAFYAGPAHTPDGIFVYFPDEQVLYGNCILKEKLGNLSFADVKAYPQTLERLKAMKLPIKTVIGGHDSPLHGPELIDHYEALIKAAPQS train_WT_idx003668 train +nadph CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)C3=CCC=CC3)C(=O)N2[C@H]1C(=O)O MMKGWMKCGLAGAVVLMASFWGGSVRAAGMSLTQVSGPVYVVEDNYYVQENSMVYFGAKGVTVVGATWTPDTARELHKLIKRVSRKPVLEVINTNYHTDRAGGNAYWKSIGAKVVSTRQTRDLMKSDWAEIVAFTRKGLPEYPDLPLVLPNVVHDGDFTLQEGKVRAFYAGPAHTPDGIFVYFPDEQVLYGNCILKEKLGNLSFADVKAYPQTLERLKAMKLPIKTVIGGHDSPLHGPELIDHYEALIKAAPQS train_WT_idx003669 train +7,12-dimethylbenzo[a]anthracene CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N=C(O)N3CCN=C3O)c3ccccc3)C(=O)N2[C@H]1C(=O)O MRSTLLAFALAVALPAAHTSAAEVPLPQLRAYTVDASWLQPMAPLQIADHTWQIGTEDLTALLVQTPDGAVLLDGGMPQMASHLLDNMKARGVTPRDLRLILLSHAHADHAGPVAELKRRTGAKVAANAESAVLLARGGSDDLHFGDGITYPPANADRIVMDGEVITVGGIVFTAHFMAGHTPGSTAWTWTDTRNGKPVRIAYADSLSAPGYQLQGNPRYPHLIEDYRRSFATVRALPCDVLLTPHPGASNWDYAAGARAGAKALTCKAYADAAEQKFDGQLAKETAGAR train_WT_idx003670 train +arachidonate N=C(O)c1cc[n+](CC2=C(C(=O)O)N3C(=O)[C@@H](N=C(O)[C@@H](c4ccccc4)S(=O)(=O)[O-])[C@H]3SC2)cc1 MRSTLLAFALAVALPAAHTSAAEVPLPQLRAYTVDASWLQPMAPLQIADHTWQIGTEDLTALLVQTPDGAVLLDGGMPQMASHLLDNMKARGVTPRDLRLILLSHAHADHAGPVAELKRRTGAKVAANAESAVLLARGGSDDLHFGDGITYPPANADRIVMDGEVITVGGIVFTAHFMAGHTPGSTAWTWTDTRNGKPVRIAYADSLSAPGYQLQGNPRYPHLIEDYRRSFATVRALPCDVLLTPHPGASNWDYAAGARAGAKALTCKAYADAAEQKFDGQLAKETAGAR train_WT_idx003671 train +fimasartan CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCC4)CS[C@H]12)c1csc(=N)[nH]1 MRSTLLAFALAVALPAAHTSAAEVPLPQLRAYTVDASWLQPMAPLQIADHTWQIGTEDLTALLVQTPDGAVLLDGGMPQMASHLLDNMKARGVTPRDLRLILLSHAHADHAGPVAELKRRTGAKVAANAESAVLLARGGSDDLHFGDGITYPPANADRIVMDGEVITVGGIVFTAHFMAGHTPGSTAWTWTDTRNGKPVRIAYADSLSAPGYQLQGNPRYPHLIEDYRRSFATVRALPCDVLLTPHPGASNWDYAAGARAGAKALTCKAYADAAEQKFDGQLAKETAGAR train_WT_idx003672 train +fimasartan CC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)[C@H](N)C3=CCC=CC3)[C@H]2SC1 MRSTLLAFALAVALPAAHTSAAEVPLPQLRAYTVDASWLQPMAPLQIADHTWQIGTEDLTALLVQTPDGAVLLDGGMPQMASHLLDNMKARGVTPRDLRLILLSHAHADHAGPVAELKRRTGAKVAANAESAVLLARGGSDDLHFGDGITYPPANADRIVMDGEVITVGGIVFTAHFMAGHTPGSTAWTWTDTRNGKPVRIAYADSLSAPGYQLQGNPRYPHLIEDYRRSFATVRALPCDVLLTPHPGASNWDYAAGARAGAKALTCKAYADAAEQKFDGQLAKETAGAR train_WT_idx003673 train +fimasartan CC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)[C@H](N)C3=CCC=CC3)[C@H]2SC1 MKNTLLKLGVCVSLLGITPFVSTISSVQAERTVEHKVIKNETGTISISQLNKNVWVHTELGYFSGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFKKRVTDVIITHAHADRIGGMKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQSVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYQILAGGCLVKSASSKDLGNVADAYVNEWSTSIENVLKRYGNINLVVPGHGEVGDRGLLLHTLDLLK train_WT_idx003674 train +nadph CO[C@@]1(N=C(O)C(C(=O)O)c2ccsc2)C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]21 MMKGWMKCGLAGAVVLMASFWGGSVRAAGMSLTQVSGPVYVVEDNYYVQENSMVYFGAKGVTVVGATWTPDTARELHKLIKRVSRKPVLEVINTNYHTDRAGGNAYWKSIGAKVVSTRQTRDLMKSDWAEIVAFTRKGLPEYPDLPLVLPNVVHDGDFTLQEGKVRAFYAGPAHTPDGIFVYFPDEQVLYGNCILKEKLGNLSFADVKAYPQTLERLKAMKLPIKTVIGGHDSPLHGPELIDHYEALIKAAPQS train_WT_idx003675 train +7-ethoxycoumarin CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MMKGWMKCGLAGAVVLMASFWGGSVRAAGMSLTQVSGPVYVVEDNYYVQENSMVYFGAKGVTVVGATWTPDTARELHKLIKRVSRKPVLEVINTNYHTDRAGGNAYWKSIGAKVVSTRQTRDLMKSDWAEIVAFTRKGLPEYPDLPLVLPNVVHDGDFTLQEGKVRAFYAGPAHTPDGIFVYFPDEQVLYGNCILKEKLGNLSFADVKAYPQTLERLKAMKLPIKTVIGGHDSPLHGPELIDHYEALIKAAPQS train_WT_idx003677 train +7-ethoxycoumarin C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12 MKNTLLKLGVCVSLLGITPFVSTISSVQAERTVEHKVIKNETGTISISQLNKNVWVHTELGYFSGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFKKRVTDVIITHAHADRIGGMKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQSVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYQILAGGCLVKSASSKDLGNVADAYVNEWSTSIENVLKRYGNINLVVPGHGEVGDRGLLLHTLDLLK train_WT_idx003678 train +9beta-pimara-7,15-diene C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12 MMKGWMKCGLAGAVVLMASFWGGSVRAAGMSLTQVSGPVYVVEDNYYVQENSMVYFGAKGVTVVGATWTPDTARELHKLIKRVSRKPVLEVINTNYHTDRAGGNAYWKSIGAKVVSTRQTRDLMKSDWAEIVAFTRKGLPEYPDLPLVLPNVVHDGDFTLQEGKVRAFYAGPAHTPDGIFVYFPDEQVLYGNCILKEKLGNLSFADVKAYPQTLERLKAMKLPIKTVIGGHDSPLHGPELIDHYEALIKAAPQS train_WT_idx003679 train +syn-stemod-13(17)-ene CC(O)=N/C=C/S(=O)C1=C(C(=O)O)N2C(=O)/C(=C(\C)CO)C2C1 MMKGWMKCGLAGAVVLMASFWGGSVRAAGMSLTQVSGPVYVVEDNYYVQENSMVYFGAKGVTVVGATWTPDTARELHKLIKRVSRKPVLEVINTNYHTDRAGGNAYWKSIGAKVVSTRQTRDLMKSDWAEIVAFTRKGLPEYPDLPLVLPNVVHDGDFTLQEGKVRAFYAGPAHTPDGIFVYFPDEQVLYGNCILKEKLGNLSFADVKAYPQTLERLKAMKLPIKTVIGGHDSPLHGPELIDHYEALIKAAPQS train_WT_idx003680 train +solavetivol CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MNVIIKAVVTASTLLMVSFSSFETSAQSPLLKEQIESIVIGKKATVGVAVWGPDDLEPLLINPFEKFPMQSVFKLHLAMLVLHQVDQGKLDLNQTVIVNRAKVLQNTWAPIMKAYQGDEFSVPVQQLLQYSVSHSDNVACDLLFELVGGPAALHDYIQSMGIKETAVVANEAQMHADDQVQYQNWTSMKGAAEILKKFEQKTQLSETSQALLWKWMVETTTGPERLKGLLPAGTVVAHKTGTSGIKAGKTAATNDLGIILLPDGRPLLVAVFVKDSAESSRTNEAIIAQVAQTAYQFELKKLSALSPN train_WT_idx003683 train +alpha-cedrene C[C@H]1[C@H](N=C(O)/C(=N\OC(C)(C)C(=O)O)c2csc(=N)[nH]2)C(=O)N1S(=O)(=O)O MNVIIKAVVTASTLLMVSFSSFETSAQSPLLKEQIESIVIGKKATVGVAVWGPDDLEPLLINPFEKFPMQSVFKLHLAMLVLHQVDQGKLDLNQTVIVNRAKVLQNTWAPIMKAYQGDEFSVPVQQLLQYSVSHSDNVACDLLFELVGGPAALHDYIQSMGIKETAVVANEAQMHADDQVQYQNWTSMKGAAEILKKFEQKTQLSETSQALLWKWMVETTTGPERLKGLLPAGTVVAHKTGTSGIKAGKTAATNDLGIILLPDGRPLLVAVFVKDSAESSRTNEAIIAQVAQTAYQFELKKLSALSPN train_WT_idx003686 train +vetispiradiene CC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C(=O)O MILKNKRMLKIGICVGILGLSITSLEAFTGESLQVEAKEKTGQVKHKNQATHKEFSQLEKKFDARLGVYAIDTGTNQTISYRPNERFAFASTYKALAAGVLLQQNSIDSLNEVITYTKEDLVDYSPVTEKHVDTGMKLGEIAEAAVRSSDNTAGNILFNKIGGPKGYEKALRHMGDRITMSNRFETELNEAIPGDIRDTSTAKAIATNLKAFTVGNALPAEKRKILTEWMKGNATGDKLIRAGIPTDWVVGDKSGAGSYGTRNDIAVVWPPNSAPIIVLISSKDEKEAIYNDQLIAEATKVIVKGS train_WT_idx003687 train +fad CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MILKNKRMLKIGICVGILGLSITSLEAFTGESLQVEAKEKTGQVKHKNQATHKEFSQLEKKFDARLGVYAIDTGTNQTISYRPNERFAFASTYKALAAGVLLQQNSIDSLNEVITYTKEDLVDYSPVTEKHVDTGMKLGEIAEAAVRSSDNTAGNILFNKIGGPKGYEKALRHMGDRITMSNRFETELNEAIPGDIRDTSTAKAIATNLKAFTVGNALPAEKRKILTEWMKGNATGDKLIRAGIPTDWVVGDKSGAGSYGTRNDIAVVWPPNSAPIIVLISSKDEKEAIYNDQLIAEATKVIVKGS train_WT_idx003688 train +heme CC1(C)S[C@@H]2[C@H](N=C(O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O MILKNKRMLKIGICVGILGLSITSLEAFTGESLQVEAKEKTGQVKHKNQATHKEFSQLEKKFDARLGVYAIDTGTNQTISYRPNERFAFASTYKALAAGVLLQQNSIDSLNEVITYTKEDLVDYSPVTEKHVDTGMKLGEIAEAAVRSSDNTAGNILFNKIGGPKGYEKALRHMGDRITMSNRFETELNEAIPGDIRDTSTAKAIATNLKAFTVGNALPAEKRKILTEWMKGNATGDKLIRAGIPTDWVVGDKSGAGSYGTRNDIAVVWPPNSAPIIVLISSKDEKEAIYNDQLIAEATKVIVKGS train_WT_idx003689 train +progesterone CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MFKKRGRQTVLIAAVLAFFTASSPLLARTQGEPTQVQQKLAALEKQSGGRLGVALINTADRSQILYRGDERFAMCSTSKTMVAAAVLKQSETQHDILQQKMVIKKADLTNWNPVTEKYVDKEMTLAELSAATLQYSDNTAMNKLLEHLGGTSNVTAFARSIGDTTFRLDRKEPELNTAIPGDERDTTCPLAMAKSLHKLTLGDALAGAQRAQLVEWLKGNTTGGQSIRAGLPEGWVVGDKTGAGDYGTTNDIAVIWPEDRAPLILVTYFTQPQQDAKGRKDILAAAAKIVTEGL train_WT_idx003690 train +nadph CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O MFKKRGRQTVLIAAVLAFFTASSPLLARTQGEPTQVQQKLAALEKQSGGRLGVALINTADRSQILYRGDERFAMCSTSKTMVAAAVLKQSETQHDILQQKMVIKKADLTNWNPVTEKYVDKEMTLAELSAATLQYSDNTAMNKLLEHLGGTSNVTAFARSIGDTTFRLDRKEPELNTAIPGDERDTTCPLAMAKSLHKLTLGDALAGAQRAQLVEWLKGNTTGGQSIRAGLPEGWVVGDKTGAGDYGTTNDIAVIWPEDRAPLILVTYFTQPQQDAKGRKDILAAAAKIVTEGL train_WT_idx003691 train +17alpha-hydroxypregnenolone CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)Cc3cccs3)[C@H]2SC1 MFKKRGRQTVLIAAVLAFFTASSPLLARTQGEPTQVQQKLAALEKQSGGRLGVALINTADRSQILYRGDERFAMCSTSKTMVAAAVLKQSETQHDILQQKMVIKKADLTNWNPVTEKYVDKEMTLAELSAATLQYSDNTAMNKLLEHLGGTSNVTAFARSIGDTTFRLDRKEPELNTAIPGDERDTTCPLAMAKSLHKLTLGDALAGAQRAQLVEWLKGNTTGGQSIRAGLPEGWVVGDKTGAGDYGTTNDIAVIWPEDRAPLILVTYFTQPQQDAKGRKDILAAAAKIVTEGL train_WT_idx003693 train +nadph CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)CCC[C@@H](N)C(=O)O)[C@H]2SC1 MFKKRGRQTVLIAAVLAFFTASSPLLARTQGEPTQVQQKLAALEKQSGGRLGVALINTADRSQILYRGDERFAMCSTSKTMVAAAVLKQSETQHDILQQKMVIKKADLTNWNPVTEKYVDKEMTLAELSAATLQYSDNTAMNKLLEHLGGTSNVTAFARSIGDTTFRLDRKEPELNTAIPGDERDTTCPLAMAKSLHKLTLGDALAGAQRAQLVEWLKGNTTGGQSIRAGLPEGWVVGDKTGAGDYGTTNDIAVIWPEDRAPLILVTYFTQPQQDAKGRKDILAAAAKIVTEGL train_WT_idx003694 train +vitamin d3 COc1cccc(OC)c1C(O)=N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O MFKKRGRQTVLIAAVLAFFTASSPLLARTQGEPTQVQQKLAALEKQSGGRLGVALINTADRSQILYRGDERFAMCSTSKTMVAAAVLKQSETQHDILQQKMVIKKADLTNWNPVTEKYVDKEMTLAELSAATLQYSDNTAMNKLLEHLGGTSNVTAFARSIGDTTFRLDRKEPELNTAIPGDERDTTCPLAMAKSLHKLTLGDALAGAQRAQLVEWLKGNTTGGQSIRAGLPEGWVVGDKTGAGDYGTTNDIAVIWPEDRAPLILVTYFTQPQQDAKGRKDILAAAAKIVTEGL train_WT_idx003696 train +vitamin d3 C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12 MFKKRGRQTVLIAAVLAFFTASSPLLARTQGEPTQVQQKLAALEKQSGGRLGVALINTADRSQILYRGDERFAMCSTSKTMVAAAVLKQSETQHDILQQKMVIKKADLTNWNPVTEKYVDKEMTLAELSAATLQYSDNTAMNKLLEHLGGTSNVTAFARSIGDTTFRLDRKEPELNTAIPGDERDTTCPLAMAKSLHKLTLGDALAGAQRAQLVEWLKGNTTGGQSIRAGLPEGWVVGDKTGAGDYGTTNDIAVIWPEDRAPLILVTYFTQPQQDAKGRKDILAAAAKIVTEGL train_WT_idx003697 train +vitamin d3 CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)O MRSTLLAFALAVALPAAHTSAAEVPLPQLRAYTVDASWLQPMAPLQIADHTWQIGTEDLTALLVQTPDGAVLLDGGMPQMASHLLDNMKARGVTPRDLRLILLSHAHADHAGPVAELKRRTGAKVAANAESAVLLARGGSDDLHFGDGITYPPANADRIVMDGEVITVGGIVFTAHFMAGHTPGSTAWTWTDTRNGKPVRIAYADSLSAPGYQLQGNPRYPHLIEDYRRSFATVRALPCDVLLTPHPGASNWDYAAGARAGAKALTCKAYADAAEQKFDGQLAKETAGAR train_WT_idx003698 train +vitamin d2 O=C([O-])C1=C(C[n+]2ccccc2)CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MRSTLLAFALAVALPAAHTSAAEVPLPQLRAYTVDASWLQPMAPLQIADHTWQIGTEDLTALLVQTPDGAVLLDGGMPQMASHLLDNMKARGVTPRDLRLILLSHAHADHAGPVAELKRRTGAKVAANAESAVLLARGGSDDLHFGDGITYPPANADRIVMDGEVITVGGIVFTAHFMAGHTPGSTAWTWTDTRNGKPVRIAYADSLSAPGYQLQGNPRYPHLIEDYRRSFATVRALPCDVLLTPHPGASNWDYAAGARAGAKALTCKAYADAAEQKFDGQLAKETAGAR train_WT_idx003699 train +cholesterol CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(=N)[nH]1 MRSTLLAFALAVALPAAHTSAAEVPLPQLRAYTVDASWLQPMAPLQIADHTWQIGTEDLTALLVQTPDGAVLLDGGMPQMASHLLDNMKARGVTPRDLRLILLSHAHADHAGPVAELKRRTGAKVAANAESAVLLARGGSDDLHFGDGITYPPANADRIVMDGEVITVGGIVFTAHFMAGHTPGSTAWTWTDTRNGKPVRIAYADSLSAPGYQLQGNPRYPHLIEDYRRSFATVRALPCDVLLTPHPGASNWDYAAGARAGAKALTCKAYADAAEQKFDGQLAKETAGAR train_WT_idx003700 train +cholesterol O=C(O)[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21 MRSTLLAFALAVALPAAHTSAAEVPLPQLRAYTVDASWLQPMAPLQIADHTWQIGTEDLTALLVQTPDGAVLLDGGMPQMASHLLDNMKARGVTPRDLRLILLSHAHADHAGPVAELKRRTGAKVAANAESAVLLARGGSDDLHFGDGITYPPANADRIVMDGEVITVGGIVFTAHFMAGHTPGSTAWTWTDTRNGKPVRIAYADSLSAPGYQLQGNPRYPHLIEDYRRSFATVRALPCDVLLTPHPGASNWDYAAGARAGAKALTCKAYADAAEQKFDGQLAKETAGAR train_WT_idx003701 train +l-tyrosine CO[C@@]1(N=C(O)C(C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21 MRSTLLAFALAVALPAAHTSAAEVPLPQLRAYTVDASWLQPMAPLQIADHTWQIGTEDLTALLVQTPDGAVLLDGGMPQMASHLLDNMKARGVTPRDLRLILLSHAHADHAGPVAELKRRTGAKVAANAESAVLLARGGSDDLHFGDGITYPPANADRIVMDGEVITVGGIVFTAHFMAGHTPGSTAWTWTDTRNGKPVRIAYADSLSAPGYQLQGNPRYPHLIEDYRRSFATVRALPCDVLLTPHPGASNWDYAAGARAGAKALTCKAYADAAEQKFDGQLAKETAGAR train_WT_idx003702 train +l-tyrosine CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MMRKSLCCALLLGISCSALATPVSEKQLAEVVANTITPLMKAQSVPGMAVAVIYQGKPHYYTFGKADIAANKPVTPQTLFELGSISKTFTGVLGGDAIARGEISLDDAVTRYWPQLTGKQWQGIRMLDLATYTAGGLPLQVPDEVTDNASLLRFYQNWQPQWKPGTTRLYANASIGLFGALAVKPSGMPYEQAMTTRVLKPLKLDHTWINVPKAEEAHYAWGYRDGKAVRVSPGMLDAQAYGVKTNVQDMANWVMANMAPENVADASLKQGIALAQSRYWRIGSMYQGLGWEMLNWPVEANTVVEGSDSKVALAPLPVAEVNPPAPPVKASWVHKTGSTGGFGSYVAFIPEKQIGIVMLANTSYPNPARVEAAYHILEALQ train_WT_idx003703 train +reduced glutathione CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(=N)[nH]1 MMRKSLCCALLLGISCSALATPVSEKQLAEVVANTITPLMKAQSVPGMAVAVIYQGKPHYYTFGKADIAANKPVTPQTLFELGSISKTFTGVLGGDAIARGEISLDDAVTRYWPQLTGKQWQGIRMLDLATYTAGGLPLQVPDEVTDNASLLRFYQNWQPQWKPGTTRLYANASIGLFGALAVKPSGMPYEQAMTTRVLKPLKLDHTWINVPKAEEAHYAWGYRDGKAVRVSPGMLDAQAYGVKTNVQDMANWVMANMAPENVADASLKQGIALAQSRYWRIGSMYQGLGWEMLNWPVEANTVVEGSDSKVALAPLPVAEVNPPAPPVKASWVHKTGSTGGFGSYVAFIPEKQIGIVMLANTSYPNPARVEAAYHILEALQ train_WT_idx003704 train +3-indoleacetaldoxime CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O MMRKSLCCALLLGISCSALATPVSEKQLAEVVANTITPLMKAQSVPGMAVAVIYQGKPHYYTFGKADIAANKPVTPQTLFELGSISKTFTGVLGGDAIARGEISLDDAVTRYWPQLTGKQWQGIRMLDLATYTAGGLPLQVPDEVTDNASLLRFYQNWQPQWKPGTTRLYANASIGLFGALAVKPSGMPYEQAMTTRVLKPLKLDHTWINVPKAEEAHYAWGYRDGKAVRVSPGMLDAQAYGVKTNVQDMANWVMANMAPENVADASLKQGIALAQSRYWRIGSMYQGLGWEMLNWPVEANTVVEGSDSKVALAPLPVAEVNPPAPPVKASWVHKTGSTGGFGSYVAFIPEKQIGIVMLANTSYPNPARVEAAYHILEALQ train_WT_idx003705 train +l-arginine O=C(O)C1=C(/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MILKNKRMLKIGICVGILGLSITSLEAFTGESLQVEAKEKTGQVKHKNQATHKEFSQLEKKFDARLGVYAIDTGTNQTISYRPNERFAFASTYKALAAGVLLQQNSIDSLNEVITYTKEDLVDYSPVTEKHVDTGMKLGEIAEAAVRSSDNTAGNILFNKIGGPKGYEKALRHMGDRITMSNRFETELNEAIPGDIRDTSTAKAIATNLKAFTVGNALPAEKRKILTEWMKGNATGDKLIRAGIPTDWVVGDKSGAGSYGTRNDIAVVWPPNSAPIIVLISSKDEKEAIYNDQLIAEATKVIVKGS train_WT_idx003706 train +testosterone CC1(C)S[C@@H]2[C@H](N=C(O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O MILKNKRMLKIGICVGILGLSITSLEAFTGESLQVEAKEKTGQVKHKNQATHKEFSQLEKKFDARLGVYAIDTGTNQTISYRPNERFAFASTYKALAAGVLLQQNSIDSLNEVITYTKEDLVDYSPVTEKHVDTGMKLGEIAEAAVRSSDNTAGNILFNKIGGPKGYEKALRHMGDRITMSNRFETELNEAIPGDIRDTSTAKAIATNLKAFTVGNALPAEKRKILTEWMKGNATGDKLIRAGIPTDWVVGDKSGAGSYGTRNDIAVVWPPNSAPIIVLISSKDEKEAIYNDQLIAEATKVIVKGS train_WT_idx003707 train +7-benzyloxyquinoline CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O MILKNKRMLKIGICVGILGLSITSLEAFTGESLQVEAKEKTGQVKHKNQATHKEFSQLEKKFDARLGVYAIDTGTNQTISYRPNERFAFASTYKALAAGVLLQQNSIDSLNEVITYTKEDLVDYSPVTEKHVDTGMKLGEIAEAAVRSSDNTAGNILFNKIGGPKGYEKALRHMGDRITMSNRFETELNEAIPGDIRDTSTAKAIATNLKAFTVGNALPAEKRKILTEWMKGNATGDKLIRAGIPTDWVVGDKSGAGSYGTRNDIAVVWPPNSAPIIVLISSKDEKEAIYNDQLIAEATKVIVKGS train_WT_idx003708 train +3,4',5-trihydroxystilbene C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12 MSKLSVFFIFLFCSIATAAESLPDLKIEKLDEGVYVHTSFEEVNGWGVVPKHGLVVLVNAEAYLIDTPFTAKDTEKLVTWFVERGYKIKGSISSHFHSDSTGGIEWLNSRSIPTYASELTNELLKKDGKVQATNSFSGVNYWLVKNKIEVFYPGPGHTPDNVVVWLPERKILFGGCFIKPYGLGNLGDANIEAWPKSAKLLKSKYGKAKLVVPSHSEVGDASLLKLTLEQAVKGLNESKKPSKPSN train_WT_idx003709 train +resveratroloside [Zn+2] MKKNTLLKVGLCVGLLGTIQFVSTISSVQASQKVEKTVIKNETGTISISQLNKNVWVHTELGSFNGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFQKRVTDVIITHAHADRIGGIKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQTVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYNILVGGCLVKSTSAKDLGNVADAYVNEWSTSIENVLKRYRNINAVVPGHGEVGDKGLLLHTLDLLK train_WT_idx003710 train +ent-cassa-12,15-diene CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MKKNTLLKVGLCVGLLGTIQFVSTISSVQASQKVEKTVIKNETGTISISQLNKNVWVHTELGSFNGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFQKRVTDVIITHAHADRIGGIKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQTVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYNILVGGCLVKSTSAKDLGNVADAYVNEWSTSIENVLKRYRNINAVVPGHGEVGDKGLLLHTLDLLK train_WT_idx003711 train +nadph CO[C@@]1(N=C(O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@@H]21 MSKLSVFFIFLFCSIATAAESLPDLKIEKLDEGVYVHTSFEEVNGWGVVPKHGLVVLVNAEAYLIDTPFTAKDTEKLVTWFVERGYKIKGSISSHFHSDSTGGIEWLNSRSIPTYASELTNELLKKDGKVQATNSFSGVNYWLVKNKIEVFYPGPGHTPDNVVVWLPERKILFGGCFIKPYGLGNLGDANIEAWPKSAKLLKSKYGKAKLVVPSHSEVGDASLLKLTLEQAVKGLNESKKPSKPSN train_WT_idx003712 train +trans-cinnamate O=C(O)C1=C(/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MSIQHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVEYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDRWEPELNEAIPNDERDTTMPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW train_WT_idx003714 train +nadph CC1(C)S[C@@H]2[C@H](N=C(O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O MSIQHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVEYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDRWEPELNEAIPNDERDTTMPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW train_WT_idx003715 train +nadph Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](N=C(O)Cn4cnnn4)[C@H]3SC2)s1 MFKTTLCALLITASCSTFAAPQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWGYADIAKKQPVTQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNGITLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANSSIGLFGALAVKPSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGYREGKAVHVSPGALDAEAYGVKSTIEDMARWVQSNLKPLDINEKTLQQGIQLAQSRYWQTGDMYQGLGWEMLDWPVNPDSIINGSDNKIALAARPVKAITPPTPAVRASWVHKTGATGGFGSYVAFIPEKELGIVMLANKNYPNPARVDAAWQILNALQ train_WT_idx003716 train +3alpha,7alpha-dihydroxy-5beta-cholestane CC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)[C@H](N)c3ccccc3)[C@H]2SC1 MFKTTLCALLITASCSTFAAPQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWGYADIAKKQPVTQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNGITLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANSSIGLFGALAVKPSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGYREGKAVHVSPGALDAEAYGVKSTIEDMARWVQSNLKPLDINEKTLQQGIQLAQSRYWQTGDMYQGLGWEMLDWPVNPDSIINGSDNKIALAARPVKAITPPTPAVRASWVHKTGATGGFGSYVAFIPEKELGIVMLANKNYPNPARVDAAWQILNALQ train_WT_idx003717 train +cholesterol CC1(C)S[C@@H]2[C@H](N=C(O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O MFKTTLCALLITASCSTFAAPQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWGYADIAKKQPVTQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNGITLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANSSIGLFGALAVKPSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGYREGKAVHVSPGALDAEAYGVKSTIEDMARWVQSNLKPLDINEKTLQQGIQLAQSRYWQTGDMYQGLGWEMLDWPVNPDSIINGSDNKIALAARPVKAITPPTPAVRASWVHKTGATGGFGSYVAFIPEKELGIVMLANKNYPNPARVDAAWQILNALQ train_WT_idx003719 train +l-phenylalanine C[C@H]1[C@H](N=C(O)/C(=N\OC(C)(C)C(=O)O)c2csc(=N)[nH]2)C(=O)N1S(=O)(=O)O MSIQHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVEYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDRWEPELNEAIPNDERDTTMPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW train_WT_idx003721 train +l-phenylalanine C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12 MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGDCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGCMLKDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP train_WT_idx003722 train +l-phenylalanine CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(=N)[nH]1 MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGDCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGCMLKDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP train_WT_idx003723 train +l-phenylalanine O=C([O-])C1=C(C[n+]2ccccc2)CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGDCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGCMLKDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP train_WT_idx003724 train +l-phenylalanine CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGDCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGCMLKDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP train_WT_idx003725 train +l-phenylalanine CCN1CCN(C(O)=N[C@@H](C(O)=N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGDCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGCMLKDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP train_WT_idx003726 train +l-phenylalanine O=C(O)C1=C(/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGDCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGCMLKDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP train_WT_idx003727 train +l-phenylalanine O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGDCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGCMLKDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP train_WT_idx003728 train +l-phenylalanine C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGDCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGCMLKDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP train_WT_idx003729 train +l-phenylalanine O=C(O)C1=C(/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MVTKRVQRMMFAAAACIPLLLGSAPLYAQTSAVQQKLAALEKSSGGRLGVALIDTADNTQVLYRGDERFPMCSTSKVMAAAAVLKQSETQKQLLNQPVEIKPADLVNYNPIAEKHVNGTMTLAELSAAALQYSDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTEPTLNTAIPGDPRDTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGLPTSWTVGDKTGSGDYGTTNDIAVIWPQGRAPLVLVTYFTQPQQNAESRRDVLASAARIIAEGL train_WT_idx003730 train +l-phenylalanine CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)Cc3cccs3)[C@H]2SC1 MVTKRVQRMMFAAAACIPLLLGSAPLYAQTSAVQQKLAALEKSSGGRLGVALIDTADNTQVLYRGDERFPMCSTSKVMAAAAVLKQSETQKQLLNQPVEIKPADLVNYNPIAEKHVNGTMTLAELSAAALQYSDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTEPTLNTAIPGDPRDTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGLPTSWTVGDKTGSGDYGTTNDIAVIWPQGRAPLVLVTYFTQPQQNAESRRDVLASAARIIAEGL train_WT_idx003731 train +l-phenylalanine CC/C=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@H]12)c1csc(=N)[nH]1 MVTKRVQRMMFAAAACIPLLLGSAPLYAQTSAVQQKLAALEKSSGGRLGVALIDTADNTQVLYRGDERFPMCSTSKVMAAAAVLKQSETQKQLLNQPVEIKPADLVNYNPIAEKHVNGTMTLAELSAAALQYSDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTEPTLNTAIPGDPRDTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGLPTSWTVGDKTGSGDYGTTNDIAVIWPQGRAPLVLVTYFTQPQQNAESRRDVLASAARIIAEGL train_WT_idx003732 train +6-methyltetrahydropterin C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12 MVTKRVQRMMFAAAACIPLLLGSAPLYAQTSAVQQKLAALEKSSGGRLGVALIDTADNTQVLYRGDERFPMCSTSKVMAAAAVLKQSETQKQLLNQPVEIKPADLVNYNPIAEKHVNGTMTLAELSAAALQYSDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTEPTLNTAIPGDPRDTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGLPTSWTVGDKTGSGDYGTTNDIAVIWPQGRAPLVLVTYFTQPQQNAESRRDVLASAARIIAEGL train_WT_idx003733 train +6-methyltetrahydropterin C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNS(N)(=O)=O)C3)[C@H](C)[C@H]12 MVTKRVQRMMFAAAACIPLLLGSAPLYAQTSAVQQKLAALEKSSGGRLGVALIDTADNTQVLYRGDERFPMCSTSKVMAAAAVLKQSETQKQLLNQPVEIKPADLVNYNPIAEKHVNGTMTLAELSAAALQYSDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTEPTLNTAIPGDPRDTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGLPTSWTVGDKTGSGDYGTTNDIAVIWPQGRAPLVLVTYFTQPQQNAESRRDVLASAARIIAEGL train_WT_idx003734 train +l-tryptophan CC(C)(O/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12)c1csc(=N)[nH]1)C(=O)[O-] MVTKRVQRMMFAAAACIPLLLGSAPLYAQTSAVQQKLAALEKSSGGRLGVALIDTADNTQVLYRGDERFPMCSTSKVMAAAAVLKQSETQKQLLNQPVEIKPADLVNYNPIAEKHVNGTMTLAELSAAALQYSDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTEPTLNTAIPGDPRDTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGLPTSWTVGDKTGSGDYGTTNDIAVIWPQGRAPLVLVTYFTQPQQNAESRRDVLASAARIIAEGL train_WT_idx003735 train +6-methyltetrahydropterin C[C@H]1[C@H](N=C(O)/C(=N\OC(C)(C)C(=O)O)c2csc(=N)[nH]2)C(=O)N1S(=O)(=O)O MVTKRVQRMMFAAAACIPLLLGSAPLYAQTSAVQQKLAALEKSSGGRLGVALIDTADNTQVLYRGDERFPMCSTSKVMAAAAVLKQSETQKQLLNQPVEIKPADLVNYNPIAEKHVNGTMTLAELSAAALQYSDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTEPTLNTAIPGDPRDTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGLPTSWTVGDKTGSGDYGTTNDIAVIWPQGRAPLVLVTYFTQPQQNAESRRDVLASAARIIAEGL train_WT_idx003736 train +6-methyltetrahydropterin O=C(O)[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21 MVTKRVQRMMFAAAACIPLLLGSAPLYAQTSAVQQKLAALEKSSGGRLGVALIDTADNTQVLYRGDERFPMCSTSKVMAAAAVLKQSETQKQLLNQPVEIKPADLVNYNPIAEKHVNGTMTLAELSAAALQYSDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTEPTLNTAIPGDPRDTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGLPTSWTVGDKTGSGDYGTTNDIAVIWPQGRAPLVLVTYFTQPQQNAESRRDVLASAARIIAEGL train_WT_idx003737 train +l-tyrosine CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)O MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGDCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGCMLKDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP train_WT_idx003738 train +fe2+ CCN1CCN(C(O)=N[C@@H](C(O)=N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGDCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGCMLKDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP train_WT_idx003741 train +l-phenylalanine CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c(=O)[nH]n3C)CS[C@H]12)c1csc(=N)[nH]1 MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGDCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGCMLKDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP train_WT_idx003742 train +l-tryptophan C=CC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)/C(=N\OCC(=O)O)c3csc(=N)[nH]3)[C@H]2SC1 MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGDCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGCMLKDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP train_WT_idx003743 train +l-tryptophan [Zn+2] MLKVISSLLVYMTASVMAVASPLAHSGEPSGEYPTVNEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEAEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSANVLYGGCAVHELSSTSAGNVADADLAEWPTSVERIQKHYPEAEVVIPGHGLPGGLDLLQHTANVVKAHKNRSVAE train_WT_idx003744 train +l-tryptophan CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MLKVISSLLFYMTASLMAVASPLAHSGESRGEYPTVSEIPVGEVRLYQIDDGVWSHIATHTFDGVVYPSNGLIVRDGDELLLIDTAWGTKNTVALLAEIEKQIGLPVTRSVSTHFHDDRVGGVDALRAAGVATYASPSTRRLAEAEGNEVPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSANVLYGGCAVLELSRTSAGNVADADLAEWPGSVERIQQHYPEAEVVIPGHGLPGGLDLLQHTANVVKAHTNRSVAE train_WT_idx003745 train +l-tryptophan CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O MLKVISSLLVYMTASVMAVASPLAHSGEPSGEYPTVNEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEAEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSANVLYGGCAVHELSSTSAGNVADADLAEWPTSVERIQKHYPEAEVVIPGHGLPGGLDLLQHTANVVKAHKNRSVAE train_WT_idx003746 train +l-tryptophan CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)Cc3cccs3)[C@H]2SC1 MLKVISSLLFYMTASLMAVASPLAHSGESRGEYPTVSEIPVGEVRLYQIDDGVWSHIATHTFDGVVYPSNGLIVRDGDELLLIDTAWGTKNTVALLAEIEKQIGLPVTRSVSTHFHDDRVGGVDALRAAGVATYASPSTRRLAEAEGNEVPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSANVLYGGCAVLELSRTSAGNVADADLAEWPGSVERIQQHYPEAEVVIPGHGLPGGLDLLQHTANVVKAHTNRSVAE train_WT_idx003749 train +l-tryptophan CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@H]12)c1ccco1 MLKVISSLLVYMTASVMAVASPLAHSGEPSGEYPTVNEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEAEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSANVLYGGCAVHELSSTSAGNVADADLAEWPTSVERIQKHYPEAEVVIPGHGLPGGLDLLQHTANVVKAHKNRSVAE train_WT_idx003750 train +l-tryptophan [Zn+2] MLKVISSLLFYMTASLMAVASPLAHSGESRGEYPTVSEIPVGEVRLYQIDDGVWSHIATHTFDGVVYPSNGLIVRDGDELLLIDTAWGTKNTVALLAEIEKQIGLPVTRSVSTHFHDDRVGGVDALRAAGVATYASPSTRRLAEAEGNEVPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSANVLYGGCAVLELSRTSAGNVADADLAEWPGSVERIQQHYPEAEVVIPGHGLPGGLDLLQHTANVVKAHTNRSVAE train_WT_idx003751 train +l-tryptophan CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(=N)[nH]1 MLKVISSLLVYMTASVMAVASPLAHSGEPSGEYPTVNEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEAEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSANVLYGGCAVHELSSTSAGNVADADLAEWPTSVERIQKHYPEAEVVIPGHGLPGGLDLLQHTANVVKAHKNRSVAE train_WT_idx003752 train +fe2+ CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(=N)[nH]1 MLKVISSLLFYMTASLMAVASPLAHSGESRGEYPTVSEIPVGEVRLYQIDDGVWSHIATHTFDGVVYPSNGLIVRDGDELLLIDTAWGTKNTVALLAEIEKQIGLPVTRSVSTHFHDDRVGGVDALRAAGVATYASPSTRRLAEAEGNEVPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSANVLYGGCAVLELSRTSAGNVADADLAEWPGSVERIQQHYPEAEVVIPGHGLPGGLDLLQHTANVVKAHTNRSVAE train_WT_idx003753 train +tetrahydrobiopterin CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(=N)[nH]1 MLKVISSLLFYMTASLMAVASPLAHSGESRGEYPTVSEIPVGEVRLYQIDDGVWSHIATHTFDGVVYPSNGLIVRDGDELLLIDTAWGTKNTVALLAEIEKQIGLPVTRSVSTHFHDDRVGGVDALRAAGVATYASPSTRRLAEAEGNEVPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSANVLYGGCAVLELSRTSAGNVADADLAEWPGSVERIQQHYPEAEVVIPGHGLPGGLDLLQHTANVVKAHTNRSVAE train_WT_idx003754 train +tetrahydrobiopterin C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12 MLKVISSLLVYMTASVMAVASPLAHSGEPSGEYPTVNEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEAEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSANVLYGGCAVHELSSTSAGNVADADLAEWPTSVERIQKHYPEAEVVIPGHGLPGGLDLLQHTANVVKAHKNRSVAE train_WT_idx003755 train +tetrahydrobiopterin CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O MKLLLYPLLLFLVIPAFAQADFEHAISDLEAHNQAKIGVALVSENGNLIQGYRANERFAMCSTFKLPLAALVLSRIDAGEENPERKLHYDSAFLEEYAPAAKRYVATGYMTVTEAIQSALQLSDNAAANLLLKEVGGPPLLTKYFRSLGDKVSRLDRIEPTLNTNTPGDERDTTTPMSMAQTVSKLIFGDTLTYKSKGQLRRLLIGNQTGDKTIRAGLPDSWVTGDKTGSCANGGRNDVAFFITTAGKKYVLSVYTNAPELQGEERALLIASVAKLARQYVVH train_WT_idx003757 train +tetrahydrobiopterin CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)O MKLLLYPLLLFLVIPAFAQADFEHAISDLEAHNQAKIGVALVSENGNLIQGYRANERFAMCSTFKLPLAALVLSRIDAGEENPERKLHYDSAFLEEYAPAAKRYVATGYMTVTEAIQSALQLSDNAAANLLLKEVGGPPLLTKYFRSLGDKVSRLDRIEPTLNTNTPGDERDTTTPMSMAQTVSKLIFGDTLTYKSKGQLRRLLIGNQTGDKTIRAGLPDSWVTGDKTGSCANGGRNDVAFFITTAGKKYVLSVYTNAPELQGEERALLIASVAKLARQYVVH train_WT_idx003758 train +tetrahydrobiopterin CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)Cc3cccs3)[C@H]2SC1 MKLLLYPLLLFLVIPAFAQADFEHAISDLEAHNQAKIGVALVSENGNLIQGYRANERFAMCSTFKLPLAALVLSRIDAGEENPERKLHYDSAFLEEYAPAAKRYVATGYMTVTEAIQSALQLSDNAAANLLLKEVGGPPLLTKYFRSLGDKVSRLDRIEPTLNTNTPGDERDTTTPMSMAQTVSKLIFGDTLTYKSKGQLRRLLIGNQTGDKTIRAGLPDSWVTGDKTGSCANGGRNDVAFFITTAGKKYVLSVYTNAPELQGEERALLIASVAKLARQYVVH train_WT_idx003760 train +tetrahydrobiopterin O=C([O-])C1=C(C[n+]2ccccc2)CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MKLLLYPLLLFLVIPAFAQADFEHAISDLEAHNQAKIGVALVSENGNLIQGYRANERFAMCSTFKLPLAALVLSRIDAGEENPERKLHYDSAFLEEYAPAAKRYVATGYMTVTEAIQSALQLSDNAAANLLLKEVGGPPLLTKYFRSLGDKVSRLDRIEPTLNTNTPGDERDTTTPMSMAQTVSKLIFGDTLTYKSKGQLRRLLIGNQTGDKTIRAGLPDSWVTGDKTGSCANGGRNDVAFFITTAGKKYVLSVYTNAPELQGEERALLIASVAKLARQYVVH train_WT_idx003761 train +tetrahydrobiopterin CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@H]12)c1ccco1 MKLLLYPLLLFLVIPAFAQADFEHAISDLEAHNQAKIGVALVSENGNLIQGYRANERFAMCSTFKLPLAALVLSRIDAGEENPERKLHYDSAFLEEYAPAAKRYVATGYMTVTEAIQSALQLSDNAAANLLLKEVGGPPLLTKYFRSLGDKVSRLDRIEPTLNTNTPGDERDTTTPMSMAQTVSKLIFGDTLTYKSKGQLRRLLIGNQTGDKTIRAGLPDSWVTGDKTGSCANGGRNDVAFFITTAGKKYVLSVYTNAPELQGEERALLIASVAKLARQYVVH train_WT_idx003762 train +tetrahydrobiopterin CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(=N)[nH]1 MKLLLYPLLLFLVIPAFAQADFEHAISDLEAHNQAKIGVALVSENGNLIQGYRANERFAMCSTFKLPLAALVLSRIDAGEENPERKLHYDSAFLEEYAPAAKRYVATGYMTVTEAIQSALQLSDNAAANLLLKEVGGPPLLTKYFRSLGDKVSRLDRIEPTLNTNTPGDERDTTTPMSMAQTVSKLIFGDTLTYKSKGQLRRLLIGNQTGDKTIRAGLPDSWVTGDKTGSCANGGRNDVAFFITTAGKKYVLSVYTNAPELQGEERALLIASVAKLARQYVVH train_WT_idx003763 train +tetrahydrobiopterin CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c(=O)[nH]n3C)CS[C@H]12)c1csc(=N)[nH]1 MKLLLYPLLLFLVIPAFAQADFEHAISDLEAHNQAKIGVALVSENGNLIQGYRANERFAMCSTFKLPLAALVLSRIDAGEENPERKLHYDSAFLEEYAPAAKRYVATGYMTVTEAIQSALQLSDNAAANLLLKEVGGPPLLTKYFRSLGDKVSRLDRIEPTLNTNTPGDERDTTTPMSMAQTVSKLIFGDTLTYKSKGQLRRLLIGNQTGDKTIRAGLPDSWVTGDKTGSCANGGRNDVAFFITTAGKKYVLSVYTNAPELQGEERALLIASVAKLARQYVVH train_WT_idx003764 train +tetrahydrobiopterin C[C@H]1[C@H](N=C(O)/C(=N\OC(C)(C)C(=O)O)c2csc(=N)[nH]2)C(=O)N1S(=O)(=O)O MKLLLYPLLLFLVIPAFAQADFEHAISDLEAHNQAKIGVALVSENGNLIQGYRANERFAMCSTFKLPLAALVLSRIDAGEENPERKLHYDSAFLEEYAPAAKRYVATGYMTVTEAIQSALQLSDNAAANLLLKEVGGPPLLTKYFRSLGDKVSRLDRIEPTLNTNTPGDERDTTTPMSMAQTVSKLIFGDTLTYKSKGQLRRLLIGNQTGDKTIRAGLPDSWVTGDKTGSCANGGRNDVAFFITTAGKKYVLSVYTNAPELQGEERALLIASVAKLARQYVVH train_WT_idx003766 train +tetrahydrobiopterin CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O MFKLLSKLLVYLTASIMAIASPLAFSVDSSGEYPTVSEIPVGEVRLYQIADGVWSHIATRSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEVEGSEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYPEAQFVIPGHGLPGGLDLLKHTTNVVKAHTNRSVVE train_WT_idx003767 train +cu2+ CO[C@@]1(N=C(O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@@H]21 MFKLLSKLLVYLTASIMAIASPLAFSVDSSGEYPTVSEIPVGEVRLYQIADGVWSHIATRSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEVEGSEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYPEAQFVIPGHGLPGGLDLLKHTTNVVKAHTNRSVVE train_WT_idx003769 train +cu2+ C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12 MFKLLSKLLVYLTASIMAIASPLAFSVDSSGEYPTVSEIPVGEVRLYQIADGVWSHIATRSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEVEGSEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYPEAQFVIPGHGLPGGLDLLKHTTNVVKAHTNRSVVE train_WT_idx003770 train +cu2+ C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12 MFKLLSKLLVYLTASIMAIASPLAFSVDSSGEYPTVSEIPVGEVRLYQIADGVWSHIATRSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEVEGSEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYPEAQFVIPGHGLPGGLDLLKHTTNVVKAHTNRSVVE train_WT_idx003771 train +cu2+ C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O MFKLLSKLLVYLTASIMAIASPLAFSVDSSGEYPTVSEIPVGEVRLYQIADGVWSHIATRSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEVEGSEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYPEAQFVIPGHGLPGGLDLLKHTTNVVKAHTNRSVVE train_WT_idx003772 train +cu2+ CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)Cc3cccs3)[C@H]2SC1 MMTQSIRRSMLTVMATLPLLFSSATLHAQANSVQQQLEALEKSSGGRLGVALINTADNSQILYRADERFAMCSTSKVMAAAAVLKQSESDKHLLNQRVEIKKSDLVNYNPIAEKHVNGTMTLAELGAAALQYSDNTAMNKLIAHLGGPDKVTAFARSLGDETFRLDRTEPTLNTAIPGDPRDTTTPLAMAQTLKNLTLGKALAETQRAQLVTWLKGNTTGSASIQAGLPKSWVVGDKTGSGDYGTTNDIAIIWPENHAPLVLVTYFTQPDQKAESRRDVLAAAAKIVTHGF train_WT_idx003773 train +o2 CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MNKGLHRKRLSKRLLLPMLLCLLAQQTQAVAAEQTKVSDVCSEVTAEGWQEVRRWDKLFESAGVKGSLLLWDQKRSLGLSNNLSRAAEGFIPASTFKLPSSLIALETGAVRDETSRFSWDGKVREIAVWNRDQSFRTAMKYSVVPVYQQLAREIGPKVMAAMVRQLEYGNQDIGGQADSFWLDGQLRITAFQQVDFLRQLHDNKLPVSERSQRIVKQMMLTEASTDYIIRAKTGYGVRRTPAIGWWVGWLELDDNTVYFAVNLDLASASQLPLRQQLVKQVLKQEQLLP train_WT_idx003774 train +1-aminocyclopropane-1-carboxylate CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O MNKGLHRKRLSKRLLLPMLLCLLAQQTQAVAAEQTKVSDVCSEVTAEGWQEVRRWDKLFESAGVKGSLLLWDQKRSLGLSNNLSRAAEGFIPASTFKLPSSLIALETGAVRDETSRFSWDGKVREIAVWNRDQSFRTAMKYSVVPVYQQLAREIGPKVMAAMVRQLEYGNQDIGGQADSFWLDGQLRITAFQQVDFLRQLHDNKLPVSERSQRIVKQMMLTEASTDYIIRAKTGYGVRRTPAIGWWVGWLELDDNTVYFAVNLDLASASQLPLRQQLVKQVLKQEQLLP train_WT_idx003775 train +l-ascorbate CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)O MNKGLHRKRLSKRLLLPMLLCLLAQQTQAVAAEQTKVSDVCSEVTAEGWQEVRRWDKLFESAGVKGSLLLWDQKRSLGLSNNLSRAAEGFIPASTFKLPSSLIALETGAVRDETSRFSWDGKVREIAVWNRDQSFRTAMKYSVVPVYQQLAREIGPKVMAAMVRQLEYGNQDIGGQADSFWLDGQLRITAFQQVDFLRQLHDNKLPVSERSQRIVKQMMLTEASTDYIIRAKTGYGVRRTPAIGWWVGWLELDDNTVYFAVNLDLASASQLPLRQQLVKQVLKQEQLLP train_WT_idx003776 train +l-noradrenaline CCN1CCN(C(O)=N[C@@H](C(O)=N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O MNKGLHRKRLSKRLLLPMLLCLLAQQTQAVAAEQTKVSDVCSEVTAEGWQEVRRWDKLFESAGVKGSLLLWDQKRSLGLSNNLSRAAEGFIPASTFKLPSSLIALETGAVRDETSRFSWDGKVREIAVWNRDQSFRTAMKYSVVPVYQQLAREIGPKVMAAMVRQLEYGNQDIGGQADSFWLDGQLRITAFQQVDFLRQLHDNKLPVSERSQRIVKQMMLTEASTDYIIRAKTGYGVRRTPAIGWWVGWLELDDNTVYFAVNLDLASASQLPLRQQLVKQVLKQEQLLP train_WT_idx003777 train +l-adrenaline CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)Cc3cccs3)[C@H]2SC1 MNKGLHRKRLSKRLLLPMLLCLLAQQTQAVAAEQTKVSDVCSEVTAEGWQEVRRWDKLFESAGVKGSLLLWDQKRSLGLSNNLSRAAEGFIPASTFKLPSSLIALETGAVRDETSRFSWDGKVREIAVWNRDQSFRTAMKYSVVPVYQQLAREIGPKVMAAMVRQLEYGNQDIGGQADSFWLDGQLRITAFQQVDFLRQLHDNKLPVSERSQRIVKQMMLTEASTDYIIRAKTGYGVRRTPAIGWWVGWLELDDNTVYFAVNLDLASASQLPLRQQLVKQVLKQEQLLP train_WT_idx003778 train +l-adrenaline O=C([O-])C1=C(C[n+]2ccccc2)CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MNKGLHRKRLSKRLLLPMLLCLLAQQTQAVAAEQTKVSDVCSEVTAEGWQEVRRWDKLFESAGVKGSLLLWDQKRSLGLSNNLSRAAEGFIPASTFKLPSSLIALETGAVRDETSRFSWDGKVREIAVWNRDQSFRTAMKYSVVPVYQQLAREIGPKVMAAMVRQLEYGNQDIGGQADSFWLDGQLRITAFQQVDFLRQLHDNKLPVSERSQRIVKQMMLTEASTDYIIRAKTGYGVRRTPAIGWWVGWLELDDNTVYFAVNLDLASASQLPLRQQLVKQVLKQEQLLP train_WT_idx003779 train +quercetin CC(C)(O/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12)c1csc(=N)[nH]1)C(=O)[O-] MNKGLHRKRLSKRLLLPMLLCLLAQQTQAVAAEQTKVSDVCSEVTAEGWQEVRRWDKLFESAGVKGSLLLWDQKRSLGLSNNLSRAAEGFIPASTFKLPSSLIALETGAVRDETSRFSWDGKVREIAVWNRDQSFRTAMKYSVVPVYQQLAREIGPKVMAAMVRQLEYGNQDIGGQADSFWLDGQLRITAFQQVDFLRQLHDNKLPVSERSQRIVKQMMLTEASTDYIIRAKTGYGVRRTPAIGWWVGWLELDDNTVYFAVNLDLASASQLPLRQQLVKQVLKQEQLLP train_WT_idx003780 train +4-tert-butylcatechol CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCC4)CS[C@H]12)c1csc(=N)[nH]1 MNKGLHRKRLSKRLLLPMLLCLLAQQTQAVAAEQTKVSDVCSEVTAEGWQEVRRWDKLFESAGVKGSLLLWDQKRSLGLSNNLSRAAEGFIPASTFKLPSSLIALETGAVRDETSRFSWDGKVREIAVWNRDQSFRTAMKYSVVPVYQQLAREIGPKVMAAMVRQLEYGNQDIGGQADSFWLDGQLRITAFQQVDFLRQLHDNKLPVSERSQRIVKQMMLTEASTDYIIRAKTGYGVRRTPAIGWWVGWLELDDNTVYFAVNLDLASASQLPLRQQLVKQVLKQEQLLP train_WT_idx003781 train +3,4-dihydroxyphenylacetate Cc1onc(-c2ccccc2)c1C(O)=N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O MNKGLHRKRLSKRLLLPMLLCLLAQQTQAVAAEQTKVSDVCSEVTAEGWQEVRRWDKLFESAGVKGSLLLWDQKRSLGLSNNLSRAAEGFIPASTFKLPSSLIALETGAVRDETSRFSWDGKVREIAVWNRDQSFRTAMKYSVVPVYQQLAREIGPKVMAAMVRQLEYGNQDIGGQADSFWLDGQLRITAFQQVDFLRQLHDNKLPVSERSQRIVKQMMLTEASTDYIIRAKTGYGVRRTPAIGWWVGWLELDDNTVYFAVNLDLASASQLPLRQQLVKQVLKQEQLLP train_WT_idx003782 train +3,4-dihydroxyphenyl propionic acid Cc1onc(-c2ccccc2Cl)c1C(O)=N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O MNKGLHRKRLSKRLLLPMLLCLLAQQTQAVAAEQTKVSDVCSEVTAEGWQEVRRWDKLFESAGVKGSLLLWDQKRSLGLSNNLSRAAEGFIPASTFKLPSSLIALETGAVRDETSRFSWDGKVREIAVWNRDQSFRTAMKYSVVPVYQQLAREIGPKVMAAMVRQLEYGNQDIGGQADSFWLDGQLRITAFQQVDFLRQLHDNKLPVSERSQRIVKQMMLTEASTDYIIRAKTGYGVRRTPAIGWWVGWLELDDNTVYFAVNLDLASASQLPLRQQLVKQVLKQEQLLP train_WT_idx003783 train +levisoprenaline C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12 MNKGLHRKRLSKRLLLPMLLCLLAQQTQAVAAEQTKVSDVCSEVTAEGWQEVRRWDKLFESAGVKGSLLLWDQKRSLGLSNNLSRAAEGFIPASTFKLPSSLIALETGAVRDETSRFSWDGKVREIAVWNRDQSFRTAMKYSVVPVYQQLAREIGPKVMAAMVRQLEYGNQDIGGQADSFWLDGQLRITAFQQVDFLRQLHDNKLPVSERSQRIVKQMMLTEASTDYIIRAKTGYGVRRTPAIGWWVGWLELDDNTVYFAVNLDLASASQLPLRQQLVKQVLKQEQLLP train_WT_idx003784 train +4-ethoxyphenol C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12 MNKGLHRKRLSKRLLLPMLLCLLAQQTQAVAAEQTKVSDVCSEVTAEGWQEVRRWDKLFESAGVKGSLLLWDQKRSLGLSNNLSRAAEGFIPASTFKLPSSLIALETGAVRDETSRFSWDGKVREIAVWNRDQSFRTAMKYSVVPVYQQLAREIGPKVMAAMVRQLEYGNQDIGGQADSFWLDGQLRITAFQQVDFLRQLHDNKLPVSERSQRIVKQMMLTEASTDYIIRAKTGYGVRRTPAIGWWVGWLELDDNTVYFAVNLDLASASQLPLRQQLVKQVLKQEQLLP train_WT_idx003785 train +phenol O=C(O)C1=C(/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MSIKHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVKYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLHCWEPELNEAIPNDERDTTTPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW train_WT_idx003786 train +l-tyrosine CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O MSIKHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVKYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLHCWEPELNEAIPNDERDTTTPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW train_WT_idx003787 train +4-tert-butylphenol CC1(C)S[C@@H]2[C@H](N=C(O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O MSIKHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVKYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLHCWEPELNEAIPNDERDTTTPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW train_WT_idx003788 train +4-tert-butylcatechol Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](N=C(O)Cn4cnnn4)[C@H]3SC2)s1 MSIKHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVKYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLHCWEPELNEAIPNDERDTTTPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW train_WT_idx003789 train +3,4-dihydroxyphenyl propionic acid CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(=N)[nH]1 MSIKHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVKYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLHCWEPELNEAIPNDERDTTTPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW train_WT_idx003790 train +l-dopa CC(C)(O/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12)c1csc(=N)[nH]1)C(=O)[O-] MSIKHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVKYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLHCWEPELNEAIPNDERDTTTPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW train_WT_idx003791 train +penicillin g N=C(O)OC[C@@H]1[C@H](N=C(O)/C(=N\OCC(=O)O)c2csc(=N)[nH]2)C(=O)N1S(=O)(=O)O MSIQHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDKLGARVGYIELDPNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVKYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDSWEPELNEAIPNDERDTTMPAAMRTTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRCALPAGWLIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW train_WT_idx003792 train +penicillin g CC(C)(O/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12)c1csc(=N)[nH]1)C(=O)[O-] MSIQHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDKLGARVGYIELDPNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVKYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDSWEPELNEAIPNDERDTTMPAAMRTTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRCALPAGWLIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW train_WT_idx003793 train +penicillin g CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@H]12)c1ccco1 MSIQHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDKLGARVGYIELDPNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVKYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDSWEPELNEAIPNDERDTTMPAAMRTTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRCALPAGWLIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW train_WT_idx003794 train +penicillin g CCN1CCN(C(O)=N[C@@H](C(O)=N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O MSIQHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDKLGARVGYIELDPNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVKYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDSWEPELNEAIPNDERDTTMPAAMRTTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRCALPAGWLIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW train_WT_idx003796 train +penicillin g CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MSIQHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDKLGARVGYIELDPNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVKYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDSWEPELNEAIPNDERDTTMPAAMRTTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRCALPAGWLIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW train_WT_idx003797 train +penicillin g CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MPGVDISFLKKSGRRTMAAAAVIALLGGCGADAGSEPATTAASTTAPSAATDAATAEFAALEQRFGARLGVYAVDTTSGAVVAYRADERFGMASTFKGLACGALLREHPLSSGYFDQVVRYSREEVVSYSPVTETRVDTGMTVAELCHATITVSDNTAGNQILKLLGGPAGFTAFLRSLGDEVSRLDRWETELNEVPPGEERDTTTPAAVAANYRALVLGDVLAEPERAQLRDWLVANTTGDQRIRAGVPAGWTVGDKTGGGSHGGNNDVAVAWTETGDPIVIALLSHRTDPAAKADNALLAEATRAVVTALR train_WT_idx003798 train +penicillin g CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(=N)[nH]1 MPGVDISFLKKSGRRTMAAAAVIALLGGCGADAGSEPATTAASTTAPSAATDAATAEFAALEQRFGARLGVYAVDTTSGAVVAYRADERFGMASTFKGLACGALLREHPLSSGYFDQVVRYSREEVVSYSPVTETRVDTGMTVAELCHATITVSDNTAGNQILKLLGGPAGFTAFLRSLGDEVSRLDRWETELNEVPPGEERDTTTPAAVAANYRALVLGDVLAEPERAQLRDWLVANTTGDQRIRAGVPAGWTVGDKTGGGSHGGNNDVAVAWTETGDPIVIALLSHRTDPAAKADNALLAEATRAVVTALR train_WT_idx003799 train +penicillin g CC1(C)S[C@@H]2[C@H](N=C(O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O MKLWFSTLKLKKAAAVLLFSCVALAGCANNQTNASQPAEKNEKTEMKDDFAKLEEQFDAKLGIFALDTGTNRTVAYRPDERFAFASTIKALTVGVLLQQKSIEDLNQRITYTRDDLVNYNPITEKHVDTGMTLKELADASLRYSDNAAQNLILKQIGGPESLKKELRKIGDEVTNPERFEPELNEVNPGETQDTSTARALVTSLRAFALEDKLPSEKRELLIDWMKRNTTGDALIRAGVPDGWEVADKTGAASYGTRNDIAIIWPPKGDPVVLAVLSSRDKKDAKYDDKLIAEATKVVMKALNMNGK train_WT_idx003800 train +ampicillin O=C(O)C1=C(/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MKLWFSTLKLKKAAAVLLFSCVALAGCANNQTNASQPAEKNEKTEMKDDFAKLEEQFDAKLGIFALDTGTNRTVAYRPDERFAFASTIKALTVGVLLQQKSIEDLNQRITYTRDDLVNYNPITEKHVDTGMTLKELADASLRYSDNAAQNLILKQIGGPESLKKELRKIGDEVTNPERFEPELNEVNPGETQDTSTARALVTSLRAFALEDKLPSEKRELLIDWMKRNTTGDALIRAGVPDGWEVADKTGAASYGTRNDIAIIWPPKGDPVVLAVLSSRDKKDAKYDDKLIAEATKVVMKALNMNGK train_WT_idx003801 train +ampicillin CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MRNRGFGRRELLVAMAMLVSVTGCARHASGARPASTTLPAGADLADRFAELERRYDARLGVYVPATGTTAAIEYRADERFAFCSTFKAPLVAAVLHQNPLTHLDKLITYTSDDIRSISPVAQQHVQTGMTIGQLCDAAIRYSDGTAANLLLADLGGPGGGTAAFTGYLRSLGDTVSRLDAEEPELNRDPPGDERDTTTPHAIALVLQQLVLGNALPPDKRALLTDWMARNTTGAKRIRAGFPADWKVIDKTGTGDYGRANDIAVVWSPTGVPYVVAVMSDRAGGGYDAEPREALLAEAATCVAGVLA train_WT_idx003802 train +ampicillin Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)[C@H](O)c3ccccc3)[C@H]2SC1 MRNRGFGRRELLVAMAMLVSVTGCARHASGARPASTTLPAGADLADRFAELERRYDARLGVYVPATGTTAAIEYRADERFAFCSTFKAPLVAAVLHQNPLTHLDKLITYTSDDIRSISPVAQQHVQTGMTIGQLCDAAIRYSDGTAANLLLADLGGPGGGTAAFTGYLRSLGDTVSRLDAEEPELNRDPPGDERDTTTPHAIALVLQQLVLGNALPPDKRALLTDWMARNTTGAKRIRAGFPADWKVIDKTGTGDYGRANDIAVVWSPTGVPYVVAVMSDRAGGGYDAEPREALLAEAATCVAGVLA train_WT_idx003803 train +ampicillin O=C(O)C1=C(/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MELPNIMHPVAKLSTALAAALMLSGCMPGEIRPTIGQQMETGDQRFGDLVFRQLAPNVWQHTSYLDMPGFGAVASNGLIVRDGGRVLVVDTAWTDDQTAQILNWIKQEINLPVALAVVTHAHQDKMGGMDALHAAGIATYANALSNQLAPQEGMVAAQHSLTFAANGWVEPATAPNFGPLKVFYPGPGHTSDNITVGIDGTDIAFGGCLIKDSKAKSLGNLGDADTEHYAASARAFGAAFPKASMIVMSHSAPDSRAAITHTARMADKLR train_WT_idx003804 train +penicillin n CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O MELPNIMHPVAKLSTALAAALMLSGCMPGEIRPTIGQQMETGDQRFGDLVFRQLAPNVWQHTSYLDMPGFGAVASNGLIVRDGGRVLVVDTAWTDDQTAQILNWIKQEINLPVALAVVTHAHQDKMGGMDALHAAGIATYANALSNQLAPQEGMVAAQHSLTFAANGWVEPATAPNFGPLKVFYPGPGHTSDNITVGIDGTDIAFGGCLIKDSKAKSLGNLGDADTEHYAASARAFGAAFPKASMIVMSHSAPDSRAAITHTARMADKLR train_WT_idx003805 train +ethyl hydroperoxide CO[C@@]1(N=C(O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@@H]21 MELPNIMHPVAKLSTALAAALMLSGCMPGEIRPTIGQQMETGDQRFGDLVFRQLAPNVWQHTSYLDMPGFGAVASNGLIVRDGGRVLVVDTAWTDDQTAQILNWIKQEINLPVALAVVTHAHQDKMGGMDALHAAGIATYANALSNQLAPQEGMVAAQHSLTFAANGWVEPATAPNFGPLKVFYPGPGHTSDNITVGIDGTDIAFGGCLIKDSKAKSLGNLGDADTEHYAASARAFGAAFPKASMIVMSHSAPDSRAAITHTARMADKLR train_WT_idx003807 train +guaiacol C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12 MELPNIMHPVAKLSTALAAALMLSGCMPGEIRPTIGQQMETGDQRFGDLVFRQLAPNVWQHTSYLDMPGFGAVASNGLIVRDGGRVLVVDTAWTDDQTAQILNWIKQEINLPVALAVVTHAHQDKMGGMDALHAAGIATYANALSNQLAPQEGMVAAQHSLTFAANGWVEPATAPNFGPLKVFYPGPGHTSDNITVGIDGTDIAFGGCLIKDSKAKSLGNLGDADTEHYAASARAFGAAFPKASMIVMSHSAPDSRAAITHTARMADKLR train_WT_idx003808 train +arachidonate CC(C)(O/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12)c1csc(=N)[nH]1)C(=O)[O-] MELPNIMHPVAKLSTALAAALMLSGCMPGEIRPTIGQQMETGDQRFGDLVFRQLAPNVWQHTSYLDMPGFGAVASNGLIVRDGGRVLVVDTAWTDDQTAQILNWIKQEINLPVALAVVTHAHQDKMGGMDALHAAGIATYANALSNQLAPQEGMVAAQHSLTFAANGWVEPATAPNFGPLKVFYPGPGHTSDNITVGIDGTDIAFGGCLIKDSKAKSLGNLGDADTEHYAASARAFGAAFPKASMIVMSHSAPDSRAAITHTARMADKLR train_WT_idx003809 train +arachidonate N=C(N)NCCC[C@H](N)C(=O)O MKPISIIGVPMDLGQTRRGVDMGPSAMRYAGVIERLERLHYDIEDLGDIPIGKAERLHEQGDSRLRNLKAVAEANEKLAAAVDQVVQRGRFPLVLGGDHSIAIGTLAGVAKHYERLGVIWYDAHGDVNTAETSPSGNIHGMPLAASLGFGHPALTQIGGYSPKIKPEHVVLIGVRSLDEGEKKFIREKGIKIYTMHEVDRLGMTRVMEETIAYLKERTDGVHLSLDLDGLDPSDAPGVGTPVIGGLTYRESHLAMEMLAEAQIITSAEFVEVNPILDERNKTASVAVALMGSLFGEKLM train_WT_idx003810 train +arachidonate N=C(N)NCCC[C@H](N)C(=O)O MSSKPQSIGVIGAPFSKGQPRGGVEEGPTVLRKAGLLEKLKELECDVKDYGDLSFADNLDDSPFQIVKNPRCVGKASEKLADVVAEVKKTGRISLVLGGDHSLAIGSISGHARVHPDLCVIWVDAHTDINTPLTTKTGNLHGQPVSFLLKELKEKMPEVPGFYWVAPCISAKDIVYIGLRDVDPGEHYILKTLGIKYFSMTEVDKLGIGKVMEETFSYLLGRKKRPIHLSFDVDGLDPSFTPATGTPVQGGLTYREGLYITEEIYKTGLLSGLDIMEVNPSLGKTPEEVTRTVNTTVAITMACFGVAREGNHKPIDYLSPPK train_WT_idx003811 train +arachidonate NCCC[C@H](N)C(=O)O MSSKPQSIGVIGAPFSKGQPRGGVEEGPTVLRKAGLLEKLKELECDVKDYGDLSFADNLDDSPFQIVKNPRCVGKASEKLADVVAEVKKTGRISLVLGGDHSLAIGSISGHARVHPDLCVIWVDAHTDINTPLTTKTGNLHGQPVSFLLKELKEKMPEVPGFYWVAPCISAKDIVYIGLRDVDPGEHYILKTLGIKYFSMTEVDKLGIGKVMEETFSYLLGRKKRPIHLSFDVDGLDPSFTPATGTPVQGGLTYREGLYITEEIYKTGLLSGLDIMEVNPSLGKTPEEVTRTVNTTVAITMACFGVAREGNHKPIDYLSPPK train_WT_idx003812 train +arachidonate N=C(N)NCCC[C@@H](N)C(=O)O MSSKPQSIGVIGAPFSKGQPRGGVEEGPTVLRKAGLLEKLKELECDVKDYGDLSFADNLDDSPFQIVKNPRCVGKASEKLADVVAEVKKTGRISLVLGGDHSLAIGSISGHARVHPDLCVIWVDAHTDINTPLTTKTGNLHGQPVSFLLKELKEKMPEVPGFYWVAPCISAKDIVYIGLRDVDPGEHYILKTLGIKYFSMTEVDKLGIGKVMEETFSYLLGRKKRPIHLSFDVDGLDPSFTPATGTPVQGGLTYREGLYITEEIYKTGLLSGLDIMEVNPSLGKTPEEVTRTVNTTVAITMACFGVAREGNHKPIDYLSPPK train_WT_idx003814 train +arachidonate N=C(N)NCCC[C@H](N)C(=O)O MSSKPKPIEIIGAPFSKGQPRGGVEKGPAALRKAGLVEKLKETEYNVRDHGDLAFVDVPNDSPFQIVKNPRSVGKANEQLAAVVAETQKNGTISVVLGGDHSMAIGSISGHARVHPDLCVIWVDAHTDINTPLTTSSGNLHGQPVAFLLKELKGKFPDVPGFSWVTPCISAKDIVYIGLRDVDPGEHYIIKTLGIKYFSMTEVDKLGIGKVMEETFSYLLGRKKRPIHLSFDVDGLDPVFTPATGTPVVGGLSYREGLYITEEIYKTGLLSGLDIMEVNPTLGKTPEEVTRTVNTAVALTLSCFGTKREGNHKPETDYLKPPK train_WT_idx003815 train +hercynine CC(C)[C@H](N)C(=O)O MSLRGSLSRLLQTRVHSILKKSVHSVAVIGAPFSQGQKRKGVEHGPAAIREAGLMKRLSSLGCHLKDFGDLSFTPVPKDDLYNNLIVNPRSVGLANQELAEVVSRAVSDGYSCVTLGGDHSLAIGTISGHARHCPDLCVVWVDAHADINTPLTTSSGNLHGQPVSFLLRELQDKVPQLPGFSWIKPCISSASIVYIGLRDVDPPEHFILKNYDIQYFSMRDIDRLGIQKVMERTFDLLIGKRQRPIHLSFDIDAFDPTLAPATGTPVVGGLTYREGMYIAEEIHNTGLLSALDLVEVNPQLATSEEEAKTTANLAVDVIASSFGQTREGGHIVYDQLPTPSSPDESENQARVRI train_WT_idx003817 train +nadh N=C(O)NCCC[C@H](N)C(=O)O MSLRGSLSRLLQTRVHSILKKSVHSVAVIGAPFSQGQKRKGVEHGPAAIREAGLMKRLSSLGCHLKDFGDLSFTPVPKDDLYNNLIVNPRSVGLANQELAEVVSRAVSDGYSCVTLGGDHSLAIGTISGHARHCPDLCVVWVDAHADINTPLTTSSGNLHGQPVSFLLRELQDKVPQLPGFSWIKPCISSASIVYIGLRDVDPPEHFILKNYDIQYFSMRDIDRLGIQKVMERTFDLLIGKRQRPIHLSFDIDAFDPTLAPATGTPVVGGLTYREGMYIAEEIHNTGLLSALDLVEVNPQLATSEEEAKTTANLAVDVIASSFGQTREGGHIVYDQLPTPSSPDESENQARVRI train_WT_idx003819 train +fe3+ CC(C)C[C@H](N)C(=O)O MSLRGSLSRLLQTRVHSILKKSVHSVAVIGAPFSQGQKRKGVEHGPAAIREAGLMKRLSSLGCHLKDFGDLSFTPVPKDDLYNNLIVNPRSVGLANQELAEVVSRAVSDGYSCVTLGGDHSLAIGTISGHARHCPDLCVVWVDAHADINTPLTTSSGNLHGQPVSFLLRELQDKVPQLPGFSWIKPCISSASIVYIGLRDVDPPEHFILKNYDIQYFSMRDIDRLGIQKVMERTFDLLIGKRQRPIHLSFDIDAFDPTLAPATGTPVVGGLTYREGMYIAEEIHNTGLLSALDLVEVNPQLATSEEEAKTTANLAVDVIASSFGQTREGGHIVYDQLPTPSSPDESENQARVRI train_WT_idx003820 train +fe2+ N=CN[C@@H](CCC(=O)O)C(=O)O MSAIFAERALLPEGWARNVRFEISADGVLAEIRPDANADGAERLGGAVLPGMPNLHSHAFQRAMAGLAEVAGNPNDSFWTWRELMYRMVARLSPEQIEVIACQLYIEMLKAGYTAVAEFHYVHHDLDGRSYADPAELSLRISRAASAAGIGLTLLPVLYSHAGFGGQPASEGQRRFINGSEAYLELLQRLRAPLEAAGHSLGLCFHSLRAVTPQQIATVLAAGHDDLPVHIHIAEQQKEVDDCQAWSGRRPLQWLYENVAVDQRWCLVHATHADPAEVAAMARSGAVAGLCLSTEANLGDGIFPATDFLAQGGRLGIGSDSHVSLSVVEELRWLEYGQRLRDRKRNRLYRDDQPMIGRTLYDAALAGGAQALGQPIGSLAVGRRADLLVLDGNDPYLASAEGDALLNRWLFAGGDRQVRDVMVAGRWVVRDGRHAGEERSARAFVQVLGELLD train_WT_idx003822 train +xanthine CNC(=N)NCCC[C@H](N)C(=O)O MASLGHPATFGRATHVVVRALPESLAQQALRRTKGDEVDFARAERQHQLYVGVLGSKLGLQVVQLPADESLPDCVFVEDVAVVCEETALITRPGAPSRRKEADMMKEALEKLQLNIVEMKDENATLDGGDVLFTGREFFVGLSKRTNQRGAEILADTFKDYAVSTVPVVDALHLKSFCSMAGPNLIAIGSSESAQKALKIMQQMSDHRYDKLTVPDDTAANCIYLNIPSKGHVLLHRTPEEYPESAKVYEKLKDHMLIPVSNSELEKVDGLLTCSSVLINKKVDS train_WT_idx003824 train +xanthine N=C(N)NCCC[C@H](N)C(=O)O MSTEKTKLGVHSEAGKLRKVMVCSPGLAHQRLTPSNCDELLFDDVIWVNQAKRDHFDFVTKMRERGIDVLEMHNLLTETIQNPEALKWILDRKITADSVGLGLTSELRSWLESLEPRKLAEYLIGGVAADDLPASEGANILKMYREYLGHSSFLLPPLPNTQFTRDTTCWIYGGVTLNPMYWPARRQETLLTTAIYKFHPEFANAEFEIWYGDPDKDHGSSTLEGGDVMPIGNGVVLIGMGERSSRQAIGQVAQSLFAKGAAERVIVAGLPKSRAAMHLDTVFSFCDRDLVTVFPEVVKEIVPFSLRPDPSSPYGMNIRREEKTFLEVVAESLGLKKLRVVETGGNSFAAEREQWDDGNNVVCLEPGVVVGYDRNTYTNTLLRKAGVEVITISASELGRGRGGGHCMTCPIVRDPIDY train_WT_idx003825 train +nadh CNC(=N)NCCC[C@H](N)C(=O)O MSTEKTKLGVHSEAGKLRKVMVCSPGLAHQRLTPSNCDELLFDDVIWVNQAKRDHFDFVTKMRERGIDVLEMHNLLTETIQNPEALKWILDRKITADSVGLGLTSELRSWLESLEPRKLAEYLIGGVAADDLPASEGANILKMYREYLGHSSFLLPPLPNTQFTRDTTCWIYGGVTLNPMYWPARRQETLLTTAIYKFHPEFANAEFEIWYGDPDKDHGSSTLEGGDVMPIGNGVVLIGMGERSSRQAIGQVAQSLFAKGAAERVIVAGLPKSRAAMHLDTVFSFCDRDLVTVFPEVVKEIVPFSLRPDPSSPYGMNIRREEKTFLEVVAESLGLKKLRVVETGGNSFAAEREQWDDGNNVVCLEPGVVVGYDRNTYTNTLLRKAGVEVITISASELGRGRGGGHCMTCPIVRDPIDY train_WT_idx003826 train +nadph N=C(N)NCCCC(=O)O MDKNLHQPLGGNEMPRFGGIATMMRLPHVQSPAELDALDAAFVGVPLDIGTSLRSGTRFGPREIRAESVMIRPYNMATGAAPFDSLNVADIGDVAINTFNLLEAVRIIEQEYDRILGHGILPLTLGGDHTITLPILRAIKKKHGKVGLVHVDAHADVNDHMFGEKIAHGTTFRRAVEEDLLDCDRVVQIGLRAQGYTAEDFNWSRKQGFRVVQAEECWHKSLEPLMAEVREKVGGGPVYLSFDIDGIDPAWAPGTGTPEIGGLTTIQAMEIIRGCQGLDLIGCDLVEVSPPYDTTGNTSLLGANLLYEMLCVLPGVVRR train_WT_idx003828 train +cd2+ N=C(O)NC(NC(=N)O)C(=O)[O-] MYSATASNTFFLLSCFLLFCLLSAPSCVSMFSGIETGDLEKRDDLFPQILRDEAVARLYELGKVSDASGYLERTFLSPASMKAIDLIRKWMEDAGLRTWVDQMGNVHGRVDGANENAEALLIGSHMDTVVDAGMFDGSLGIVSAISAVKAMHVNGKLQKLKRPVEVIAFSDEEGVRFQTTFLGSGAIAGILPGTTLEISDKREVMIKDFLKENSMDITEESLLKLKYDPKSVWGYVEVHIEQGPVLEQVGFPLGVVKGIAGQTRLKVTVRGSQGHAGTVPMSMRQDPMAAAAEQIVVLESLCKHPEEYLSYDGHCSDSTVKSLSSSLVCTVGEISTWPSASNVIPGQVTYTVDIRAIDDLGREAVIYDLSKQIYQICDKRSVSCIIEHKHDAGAVICDSDLSSQLKSAAYSALKKMEGDIQDEVPTLMSGAGHDAMAISHLTKVGMLFVRCRGGISHSPQEHVLDNDVWAAGLATLSFLENLS train_WT_idx003829 train +dibromothymoquinone N=C(O)NC(NC(=N)O)C(=O)[O-] MSSATASNTFFLHSCFLLFCLLSAPSCVSMFSGIETGDLEKRDDLFPQILRDEAVARLYELGKVSDASGYLERTFLSPASMRAINLIRKWMEDAGLRTWVDQMGNVHGRVDGANANAEALLIGSHMDTVVDAGMFDGSLGIVSAISALKAMHVNGKLQKLKRPVEVIAFSDEEGVRFQTTFLGSGAIAGILPGTTLEISDKREVMIKDFLKENSIDITEESLLKLKYDPKSVWGYVEVHIEQGPVLEQVGFPLGVVKGIAGQTRLKVTVRGSQGHAGTVPMSMRQDPMAAAAEQIVVLESLCKHPEEYLSYDGHCSDSTVKSLSTSLVCTVGEISTWPSASNVIPGQVTYTVDIRAIDDLGREAVIYDLSKQIYQICDKRSVSCIIEHKHDAGAVICDSDLSSQLKSAAYSALKKMEGDIQDEVPTLMSGAGHDAMAISHLTKVGMLFVRCRGGISHSPQEHVLDNDVWAASLATLSFLENLS train_WT_idx003830 train +nadph N=C(O)NC(NC(=N)O)C(=O)[O-] MALLLSYPRRHPSIHLLILSAYALFLLPILDGLELGGDGLYREILRDETVLRLKELGKISDGEGYLERTFLSPASIRASAVIISWMKDAGLTTWIDQMGNIHGRFEPTNSTKEALLIGSHMDTVIDAGMYDGALGIISAISALKVLKVTGRLQRLTRPVEVIAFSDEEGVRFQTTFLGSAAVAGTLPESILQVSDKSGTTVQDVLKLNSLEGTANALGEVRYSPESVGSYVEVHIEQGPVLEALRYPLGVVKGIAGQTRLKVIINGSQGHAGTVPMKLRRDPMVAAAELVLTLETLCKEPNKFLTYDEECGCFTEESLAGLVCTVGELLTWPSASNVIPGQVNFTVDIRAMDDKVRETIVTSFSRLVLQRCDDRLVDCAVEQKHAAAATPCDAELTSRLERATRSTISSMAAGVRRAGGETPVLMSGAGHDAMAMARLTKVGMLFVRCRGGVSHSPEESVMDDDVWAAGLALVNFIDQNAVDAAAATAAES train_WT_idx003831 train +nadph NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1N=CO MAPGQLALFSVSDKTGLVEFARNLTALGLNLVASGGTAKALRDAGLAVRDVSELTGFPEMLGGRVKTLHPAVHAGILARNIPEDNADMARLDFNLIRVVACNLYPFVKTVASPGVTVEEAVEQIDIGGVTLLRAAAKNHARVTVVCEPEDYVVVSTEMQSSESKDTSLETRRQLALKAFTHTAQYDEAISDYFRKQYSKGVSQMPLRYGMNPHQTPAQLYTLQPKLPITVLNGAPGFINLCDALNAWQLVKELKEALGIPAAASFKHVSPAGAAVGIPLSEDEAKVCMVYDLYKTLTPISAAYARARGADRMSSFGDFVALSDVCDVPTAKIISREVSDGIIAPGYEEEALTILSKKKNGNYCVLQMDQSYKPDENEVRTLFGLHLSQKRNNGVVDKSLFSNVVTKNKDLPESALRDLIVATIAVKYTQSNSVCYAKNGQVIGIGAGQQSRIHCTRLAGDKANYWWLRHHPQVLSMKFKTGVKRAEISNAIDQYVTGTIGEDEDLIKWKALFEEVPELLTEAEKKEWVEKLTEVSISSDAFFPFRDNVDRAKRSGVAYIAAPSGSAADKVVIEACDELGIILAHTNLRLFHH train_WT_idx003832 train +nadph N=c1nc(O)c2nc(C=O)cnc2[nH]1 MSYSFMSPPNAARFVLSNATVPAVTVVGFTGPSSEGLMKADIVVADGLIKDILPAGTAPAELAKADMRDGMVWPTFADMHTHLDKGHIWERRANPDGSFMGALDAVRSDREANWSAADVRKRMEFSLRAAYAHGTSLIRTHLDSLAPQHRISFEVFSEVREAWKDKIALQAVALFPLDFMVDDAFFADLTTVVREAGGLLGGVTQMNPDIDAQLDKLIRAAAANGLDIDLHVDETEDREVLTLKAIAAAVLRNGFTGKVTAGHCCSLARQDENVAAATIDLVAKAGISIVALPMCNMYLQDRHPGRTPRWRGVTLLHELAAAGVPTAVASDNTRDPFYAYGDLDPVEVFREAVRILHLDHPLDTAARVVTTSPASILGRPDIGRIAVGGPADLVLFSARRWSEFLSRPQSDRVVLRKGKVIDRSLPDYRELDTVIGA train_WT_idx003833 train +nadph N=c1nc(O)c2nc(CNc3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1 MSYSFMSPPNAARFVLSNATVPAVTVVGFTGPSSEGLMKADIVVADGLIKDILPAGTAPAELAKADMRDGMVWPTFADMHTHLDKGHIWERRANPDGSFMGALDAVRSDREANWSAADVRKRMEFSLRAAYAHGTSLIRTHLDSLAPQHRISFEVFSEVREAWKDKIALQAVALFPLDFMVDDAFFADLTTVVREAGGLLGGVTQMNPDIDAQLDKLIRAAAANGLDIDLHVDETEDREVLTLKAIAAAVLRNGFTGKVTAGHCCSLARQDENVAAATIDLVAKAGISIVALPMCNMYLQDRHPGRTPRWRGVTLLHELAAAGVPTAVASDNTRDPFYAYGDLDPVEVFREAVRILHLDHPLDTAARVVTTSPASILGRPDIGRIAVGGPADLVLFSARRWSEFLSRPQSDRVVLRKGKVIDRSLPDYRELDTVIGA train_WT_idx003834 train +nadph N=c1nc(O)c2[nH]c(=O)cnc2[nH]1 MSYSFMSPPNAARFVLSNATVPAVTVVGFTGPSSEGLMKADIVVADGLIKDILPAGTAPAELAKADMRDGMVWPTFADMHTHLDKGHIWERRANPDGSFMGALDAVRSDREANWSAADVRKRMEFSLRAAYAHGTSLIRTHLDSLAPQHRISFEVFSEVREAWKDKIALQAVALFPLDFMVDDAFFADLTTVVREAGGLLGGVTQMNPDIDAQLDKLIRAAAANGLDIDLHVDETEDREVLTLKAIAAAVLRNGFTGKVTAGHCCSLARQDENVAAATIDLVAKAGISIVALPMCNMYLQDRHPGRTPRWRGVTLLHELAAAGVPTAVASDNTRDPFYAYGDLDPVEVFREAVRILHLDHPLDTAARVVTTSPASILGRPDIGRIAVGGPADLVLFSARRWSEFLSRPQSDRVVLRKGKVIDRSLPDYRELDTVIGA train_WT_idx003835 train +nadph N=c1nc(O)c2c([nH]1)NCC([C@H](O)[C@H](O)CO)=N2 MSYSFMSPPNAARFVLSNATVPAVTVVGFTGPSSEGLMKADIVVADGLIKDILPAGTAPAELAKADMRDGMVWPTFADMHTHLDKGHIWERRANPDGSFMGALDAVRSDREANWSAADVRKRMEFSLRAAYAHGTSLIRTHLDSLAPQHRISFEVFSEVREAWKDKIALQAVALFPLDFMVDDAFFADLTTVVREAGGLLGGVTQMNPDIDAQLDKLIRAAAANGLDIDLHVDETEDREVLTLKAIAAAVLRNGFTGKVTAGHCCSLARQDENVAAATIDLVAKAGISIVALPMCNMYLQDRHPGRTPRWRGVTLLHELAAAGVPTAVASDNTRDPFYAYGDLDPVEVFREAVRILHLDHPLDTAARVVTTSPASILGRPDIGRIAVGGPADLVLFSARRWSEFLSRPQSDRVVLRKGKVIDRSLPDYRELDTVIGA train_WT_idx003836 train +nadph N=c1nc(O)c2ncc(O)nc2[nH]1 MTTYDTQPSTLIRNAAAIMTGGRGTADDPSRVPGPDIRIVGDTIDAIGALAPRPGETIVDATDCVIYPAWVNTHHHLFQSLLKGEPAGLDATLTPWLAATPYRFRALFDERRFRLAARIGLIELARSGCATVADHNYVYYPGMPFDSSAILFEEAEKLGLRFVLLRGGATQTRQLEADLPTALRPETLDAYVADIERLAARYHDASPRAMRRVVMAPTTVLYSISPREMRETAAVARRLGLRMHSHLSETVGYQDSAYSMYGKSPVAFCGEHDWLGSDVWYAHLVKVDADEIALLAQTGTGVAHCPQSNGRLGSGICPVREMADAGVPVSIGVDGAASNEAADMISEVHMTWLAQRARLGMLAQPAYRGGSFEGGAGAASIAEVIHWGTAGGARVMGLDEVGKVAVGYAADIAVYRLDDPRYFGLHDPAIGPVASGGRPSVMALFSAGKRVVVDDLIEGVDIKELGGEARRVVRELLREVVV train_WT_idx003837 train +nadph N=c1nc(O)c2nc[nH]c2[nH]1 MCAAQMPPLAHIFRGTFVHSTWTCPMEVLRDHLLGVSDSGKIVFLEEASQQEKLAKEWCFKPCEIRELSHHEFFMPGLVDTHIHASQYSFAGSSIDLPLLEWLTKYTFPAEHRFQNIDFAEEVYTRVVRRTLKNGTTTACYFATIHTDSSLLLADITDKFGQRAFVGKVCMDLNDTFPEYKETTEESIKETERFVSEMLQKNYSRVKPIVTPRFSLSCSETLMGELGNIAKTRDLHIQSHISENRDEVEAVKNLYPSYKNYTSVYDKNNLLTNKTVMAHGCYLSAEELNVFHERGASIAHCPNSNLSLSSGFLNVLEVLKHEVKIGLGTDVAGGYSYSMLDAIRRAVMVSNILLINKVNEKSLTLKEVFRLATLGGSQALGLDGEIGNFEVGKEFDAILINPKASDSPIDLFYGDFFGDISEAVIQKFLYLGDDRNIEEVYVGGKQVVPFSSSV train_WT_idx003839 train +iodonitrotetrazolium Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O MIIGNCLILKDFSSEPFWGAVEIENGTIKRVLQGEVKVDLDLSGKLVMPALFNTHTHAPMTLLRGVAEDLSFEEWLFSKVLPIEDRLTEKMAYYGTILAQMEMARHGIAGFVDMYFHEEWIAKAVRDFGMRALLTRGLVDSNGDDGGRLEENLKLYNEWNGFEGRIFVGFGPHSPYLCSEEYLKRVFDTAKSLNAPVTIHLYETSKEEYDLEDILNIGLKEVKTIAAHCVHLPERYFGVLKDIPFFVSHNPASNLKLGNGIAPVQRMIEHGMKVTLGTDGAASNNSLNLFFEMRLASLLQKAQNPRNLDVNTCLKMVTYDGAQAMGFKSGKIEEGWNADLVVIDLDLPEMFPVQNIKNHLVHAFSGEVFATMVAGKWIYFDGEYPTIDSEEVKRELARIEKELYSS train_WT_idx003842 train +nadph CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MNCKNMDTSYEIINYLTKDELDIDLSCMDKKERYKIWKRLPKCELHCHLDVCFSVDFFLNVIRKYNIQPNMSDEEIIDYYLFSKPGKSLDEFVEKALRLTDIYIDYTVVEDLAKHAVFNKYKEGVVLMEFRYSPSFMSFKHNLDKDLIHEAIVKGLNEAVALLEYKIQVGLLCTGDGGLSHERMKEAAEFCIKHKKDFVGYDHAGHEVDLKPFKDIFDNIREEGISLSVHAGEDVSIPNLNSLYTAINLLHVKRIGHGIRVSESQELIDLVKEKDILLEVCPISNVLLNNVKSMDTHPIRMLYDAGVKVSVNSDDPGMFLTNITDNYEELYTHLNFTLADFMKMNLWAVQKSFVDPDIKNKIISKYF train_WT_idx003844 train +acetaldehyde CCN=c1nc(O)[nH]c(=NC(C)C)[nH]1 MTTTLYTGFHQLVTGDVAGTVLNGVDILVRDGEIIGLGPDLPRTLAPIGVGQEQGVEVVNCRGLTAYPGLINTHHHFFQAFVRNLAPLDWTQLDVLAWLRKIYPVFALVDEDCIYHSTVVSMAELIKHGCTTAFDHQYNYSRRGGPFLVDRQFDAANLLGLRFHAGRGCITLPMAEGSTIPDAMRESTDTFLADCERLVSRFHDPRPFAMQRVVVAPSSPVIAYPETFVESARLARHLGVSLHTHLGEGETPAMVARFGERSLDWCENRGFVGPDVWLAHGWEFTAADIARLAATGTGVAHCPAPVFLVGAEVTDIPAMAAAGVRVGFGVDGHASNDSSNLAECIRLAYLLQCLKASERQHPVPAPYDFLRMATQGGADCLNRPDLGALAVGRAADFFAVDLNRIEYIGANHDPRSLPAKVGFSGPVDMTVINGKVVWRNGEFPGLDEMELARAADGVFRRVIYGDPLVAALRRGTGVTPC train_WT_idx003846 train +coenzyme a O=P([O-])([O-])OP(=O)([O-])[O-] MDLSRIPAQPKAGLINVLIEIPAGSKNKYEFDKDMNCFALDRVLYSSVQYPYDYGFIPNTLADDGDPLDGMVIMDQPTFPGCVITARPIGMLEMIDGGDRDEKILCVPAKDPRYTYVKSINDLAGHRLDEIAEFFRSYKNLEKKVTEILGWKDVDAVLPLVEECVKNYK train_WT_idx003848 train +coenzyme a [Mg+2] MDLSRIPAQPKAGLINVLIEIPAGSKNKYEFDKDMNCFALDRVLYSSVQYPYDYGFIPNTLADDGDPLDGMVIMDQPTFPGCVITARPIGMLEMIDGGDRDEKILCVPAKDPRYTYVKSINDLAGHRLDEIAEFFRSYKNLEKKVTEILGWKDVDAVLPLVEECVKNYK train_WT_idx003849 train +nad+ O=P([O-])([O-])OP(=O)([O-])[O-] MDLSRIPAQPKPGVINILIEIAGGSQNKYEFDKDLEAFALDRVLYSSVKYPYDYGFVPNTLADDGDPLDGMVIIDEPTFPGCVIAARPIGFLEMIDGGDRDEKILAVPDKDPRYAHVKSLNDVAPHRLDEIAEFFRSYKNLEKKVTQILGWQDVDQVKALVDQSIKAYK train_WT_idx003850 train +nad+ O=P([O-])([O-])OP(=O)([O-])[O-] MDLSRIPPQPKAGILNVLIEIPAGSKNKYEFDKDLNAFALDRVLYSSVQYPYDYGFVPITNNLADDGDPLDGMVIMVPPTFPGVATARPIGMLQMVDGGDRDEKFLCVPAKDPRYTYVKSANDLAGHRLDEIFEFFRSYKNLFKKPTEFFGWKGDVAGLPLVEECVKNYYKTYCKNDHGK train_WT_idx003851 train +coenzyme a O=P([O-])([O-])OP(=O)([O-])[O-] XYAFGINGTXRI train_WT_idx003854 train +coenzyme a O=P([O-])([O-])OP(=O)([O-])[O-] MDTKLGLVEEEAAN train_WT_idx003855 train +coenzyme a O=P([O-])([O-])OP(=O)([O-])[O-] GGIAEMSGAEPDVRRITDRLDECGNSTKAFTKGFAVGSAALAGYLLFSSFMEEMSAQLPGKMEFRTVDLAKPEVFTAGLLGAAVVFLFASLAMTAVGRAAQQVVGEVRRQFREHPGIMSGTEKPEYERCVALVATAALRQMVLPGLLPVLAPILIGVVFREIGTLTAQPLLGLECAAGLLMVATITGVLMALFMNNAGGAWDNA train_WT_idx003856 train +l-aspartate 4-semialdehyde Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)C=O)[C@@H](O)[C@H]1O MGRVYYGGVERTYLYRGRILNLALEGRYEIVEHKPAVAVIALREGRMLFVRQMRPAVGLAPLEIPAGLIEPGEDPLEAARRELAEETGLSGDLTYLFSYFVSPGFTDEKTHVFLAENLKEVEAHPDEDEAIEVVWMRPEEALERHQRGEVEFSATGLVGVLYYHAFLRGR train_WT_idx003857 train +phosphate [F-] MGRVYYGGVERTYLYRGRILNLALEGRYEIVEHKPAVAVIALREGRMLFVRQMRPAVGLAPLEIPAGLIEPGEDPLEAARRELAEETGLSGDLTYLFSYFVSPGFTDEKTHVFLAENLKEVEAHPDEDEAIEVVWMRPEEALERHQRGEVEFSATGLVGVLYYHAFLRGR train_WT_idx003858 train +phosphate [Mg+2] MGRVYYGGVERTYLYRGRILNLALEGRYEIVEHKPAVAVIALREGRMLFVRQMRPAVGLAPLEIPAGLIEPGEDPLEAARRELAEETGLSGDLTYLFSYFVSPGFTDEKTHVFLAENLKEVEAHPDEDEAIEVVWMRPEEALERHQRGEVEFSATGLVGVLYYHAFLRGR train_WT_idx003859 train +nadp+ [Mg+2] MSASSSSTNPMSREDATTLLPSVQDKYGGVMTEMTHPMDPSLFSTLLRSSLSTWTLQGKKGVWIKLPKQLIGLAETAVKEGFWFHHAEKDYLMLVYWIPKEDDTLPANASHRVGIGAFVINHNKEVLVVQEKTGRFQGQGIWKFPTGVVNEGEDIHDGSVREVKEETGVDTEFDQILAFRQTHKAFFGKSDLFFVCMLKPLSLEINAQESEIEAAQWMPWEEYINQPFVQNYELLRYMTDICSAKTNGDYEGFTPLRVSAPDQQGNLYYNTRDLHSRN train_WT_idx003860 train +phosphate O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MPIVVTQAHIDRVGIAADLLDASPVSLQVLGRPTAINTVVIKTYIAAVMELASKQGGSLAGVDIRPSVLLKDTAIFTKPKAKSADVESDVDVLDTGIYSVPGLARKPVTHRWPSEGIYSGVTALMGATGSGKSITLNEKLRPDVLIRWGEVAEAYDELDTAVHISTLDEMLIVCIGLGALGFNVAVDSVRPLLFRLKGAASAGGIVAVFYSLLTDISNLFTQYDCSVVMVVNPMVDAEKIEYVFGQVMASTVGAILCADGNVSRTMFRTNKGRIFNGAAPLAADTHMPSMDRPTSMKALDHTSIASVAPLERGSVDTDDRNSAPRRGANFSL train_WT_idx003862 train +phosphate [Mn+2] MADKPDPSSPADGPEPLFSFGVIADIQYADLEDGYNFQRSRRRYYRHSLVHLQGAIEDWNKESSMPCCVLQLGDIIDGYNAQYKVSEKSLELVMNTFQMLKVPVHHTWGNHEFYNFSRDYLANSKLNSKFLEDQIPQHPETTPSENYYAYHFVPFPKFRFILLDSYDLSVLGIDQFSPKYEQCMKILREHNPNVELNSPQGLSEPQYVQFNGGFSQEQLNWLNEVLTFSDANQEKVVIVSHLPIYPEASDSVCLAWNYVDALSIIWSHQCVVCFLAGHTHDGGYSEDPFGVHHVNLEGVIETAPDSQAFGTVHVYPDKMLLKGRGRVPDRIMNYKRE train_WT_idx003863 train +nadp+ [Mg+2] MGKLFEEKTIKTEQIFSGRVVKLQVDDVELPNGQTSKREIVRHPGAVAVIAITNENKIVMVEQYRKPLEKSIVEIPAGKLEKGEDPRVTALRELEEETGYECEQMEWLISFATSPGFADEIIHLYVAKGLSKKENAAGLDEDEFVDLIELTLDEALQYIKEKRIYDSKTVIAVQYLQLQEALKHK train_WT_idx003864 train +l-aspartate 4-semialdehyde N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSLYCRTFFRRKSFGCYRLLSTYVTKARYLFELKEDEEACRKAQKTGVFYLFHDLDPLLQASGHRYLVPRLSRAELEGLLGKFGQDSQRIEDSVLVGCSEQQEAWFALDLGLKSASSSRASLPKSEMEAELGGSFIKLRQALFQLNSVDSSLLFTAQALLRWHDGHQFCSKSGQPTQKNVAGSKRVCPSSKIIYYPQMAPVVITLVSDGARCLLARQSSFPKGLYSALAGFCDIGESVEETVHREVAEEVGLEVENIQYSASQHWPFPNSSLMIACHATVKPGHTEIQVNLKELEAAAWFSLDEVTTALRRKGSLALQPSEASPLLLPPKLAIAHHLIKKWVETRSCSSLAA train_WT_idx003867 train +l-aspartate 4-semialdehyde [Mg+2] MAQGLIEVERKFAPGPDTEERLQELGATLEHRVTFRDTYYDTSELSLMLSDHWLRQREGSGWELKCPGVTGVSGPHNEYVEVTSEAAIVAQLFELLGSGEQKPAGVAAVLGSLKLQEVASFITTRSSWKLALSGAHGQEPQLTIDLDSADFGYAVGEVEAMVHEKAEVPAALEKIITVSSMLGVPAQEEAPAKLMVYLQRFRPLDYQRLLEAASSGEATGDSAS train_WT_idx003868 train +phosphate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O MSFRFGQHLIKPSVVFLKTELSFALVNRKPVVPGHVLVCPLRPVERFHDLRPDEVADLFQTTQRVGTVVEKHFHGTSLTFSMQDGPEAGQTVKHVHVHVLPRKAGDFHRNDSIYEELQKHDKEDFPASWRSEEEMAAEAAALRVYFQ train_WT_idx003869 train +nad+ Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MIQSVRIKNFKNFKNTKIDGFTKLNIITGQNNAGKSNLLEALYYLVGKSMHPCTNVLEIYDNIRKEPLTSESKSLMFYGLDTKEEIQIVTTLDNNQTLDLQIKFIASENQKVIESQIIPTAEQTQMSSQLNFTLKKNNEEIYNDHLNIAKVPNFPPIPNQSGYNRQFKNFDSNQLQKLLPFESAVIIPSDVVYRQAHMIQAVSKICSNNQLEEELNKHLNQFDNNIQAISFNTNNQLKLKVKDIKEKVPLSVFGDGLKKYLHIVSAFMADNAKTIYIDEVENGLHFSRMRLLLKNTIDFINNNKDGNLQVFMTTHSQEFIEILDQVIREKDFAHQTKLFCLKQDDQYVIPRTYYGENLEYYFENEENLFG train_WT_idx003871 train +d-glyceraldehyde 3-phosphate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MEDRRESELKTFCSKNILVILGFSSIIAVIALLALGLTQNKPLPENVKFGIVLDAGSSHTSLYIYKWPAEKENDTGVVSQVEECKLKGPGISEFAKKLGEIDIYLEACMERARTVVPKSQHAETPVYLGATAGMRLLRMKNENLASKILSTVAESITRYPFDFQGARIITGQEEGAYGWITINYLLDKFIQKSGWFNLKPRKGDTQETYGALDLGGASTQITFVPQNQVLESPENTLHFRLYGKNYSVYTHSFLCYGKDQALLQKLTKDLKNTNGTIHEPCFHSGYQRRMNVSHLYEAPCTRRFLTSLPFPELEIQGTGDFQKCQQSIRPLFNTSYCPYSRCSFDGVFLPLPQGDFAAFSAFYYVMGFLNLTSEEGSFQSKVTSTLEAFCSRPWAELQMYFGDVKEKYLSEYCFSGTYILTLLLSGYHFTAETWKNIHFMGKVQSTSVGWTLGYMLNLTNMIPSEEPSSTRLSHSTYVFLMVLFSLILVIVVIIGLFVCHRPSYFWKDMV train_WT_idx003872 train +d-glyceraldehyde 3-phosphate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MRKRTLVSVLFLFSLLFLLPDQGRKLHANAEESSDDVTDPPKVEEKIGGHGGLSTDSDVVHRESESMSKKTLRSNAEKFEFQAEVSRLMDIIINSLYSNKDIFLRELISNASDALDKIRFLALTDKDVLGEGDTAKLEIQIKLDKAKKILSIRDRGIGMTKEDLIKNLGTIAKSGTSAFVEKMQSSGDLNLIGQFGVGFYSAYLVADYIEVISKHNDDSQYVWESKANGKFAVSEDTWNEPLGRGTEIRLHLRDEAGEYLEESKLKELVKRYSEFINFPISLWASKEVETEVPVEEDESADEETETTSTEEEKEEDAEEEDGEKKQKTKKVKETVYEWELLNDVKAIWLRSPKEVTEEEYTKFYHSLSKDFTDEKPMAWSHFNAEGDVEFKAVLYVPPKAPHDLYESYYNSNKANLKLYVRRVFISDEFDELLPKYLSFLKGLVDSDTLPLNVSREMLQQHSSLKTIKKKLIRKALDMIRKLAEEDPDEIHDDEKKDVEKSGENDEKKGQYTKFWNEFGKSVKLGIIEDAANRNRLAKLLRFETTKSDGKLTSLDQYIKRMKKSQKDIFYITGSSKEQLEKSPFLERLIKKGYEVIFFTDPVDEYLMQYLMDYEDKKFQNVSKEGLKVGKDSKDKELKEAFKELTKWWKGNLASENVDDVKISNRLADTPCVVVTSKFGWSANMERIMQSQTLSDANKQAYMRGKRVLEINPRHPIIKELKDRIASDPEDESVKETAQLMYQTALIESGFILTDPKDFAARIYNSVKSGLNISPDAVADEEIEAAEEPETSEATETKSDDLAGGLNIEAEPVEQQEENTKDEL train_WT_idx003873 train +glycerate 1,3-bisphosphate O=P(O)(O)OC1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)C(OP(=O)(O)OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O MGLYQAKNDEGSDPKSSSKIDDLIENEAEIIRLIKEDGKLLIDNGDGRDIHNIIQEDKLLSVEFNEVLKRFHGEEKSDIPRKEFDEDEDDGYDSNEHHQKTIEVMNTLNHVINKEVIPPENFSHVVGEIYRSSFPRQENFSFLHERLKLKSILVLIPEEYPQENLNFLKLTGIKLYQVGMSGNKEPFVNIPSHLLTKALEIVLNPANQPILIHCNRGKHRTGCLIGCIRKLQNWSLTMIFDEYRRFAFPKARALDQQFIEMYDDDEIKRIASKNNWLPLQW train_WT_idx003875 train +nadh Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MADKPDPSSPADGPEPLFSFGVIADIQYADLEDGYNFQRSRRRYYRHSLVHLQGAIEDWNKESSMPCCVLQLGDIIDGYNAQYKVSEKSLELVMNTFQMLKVPVHHTWGNHEFYNFSRDYLANSKLNSKFLEDQIPQHPETTPSENYYAYHFVPFPKFRFILLDSYDLSVLGIDQFSPKYEQCMKILREHNPNVELNSPQGLSEPQYVQFNGGFSQEQLNWLNEVLTFSDANQEKVVIVSHLPIYPEASDSVCLAWNYVDALSIIWSHQCVVCFLAGHTHDGGYSEDPFGVHHVNLEGVIETAPDSQAFGTVHVYPDKMLLKGRGRVPDRIMNYKRE train_WT_idx003876 train +nad+ N=c1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O3)c2[nH]1 MSTGEAIPRVAVVVFILNGNSILLGRRRSSIGNSTFALPGGHLEFGESFEECAAREVMEETGLKIEKMKLLTVTNNVFKEAPTPSHYVSVSIRAVLVDPSQEPKNMEPEKCEGWDWYDWENLPKPLFWPLEKLFGSGFNPFTHGGGD train_WT_idx003878 train +nad+ Nc1nc(O)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1 MGASRLYTLVLVLQPQRVLLGMKKRGFGAGRWNGFGGKVQEGETIEDGARRELQEESGLTVDALHKVGQIVFEFVGEPELMDVHVFCTDSIQGTPVESDEMRPCWFQLDQIPFKDMWPDDSYWFPLLLQKKKFHGYFKFQGQDTILDYTLREVDTV train_WT_idx003881 train +nad+ N=c1nc([O-])c2nc([O-])n([C@H]3C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)([O-])[O-])O3)c2[nH]1 MGASRLYTLVLVLQPQRVLLGMKKRGFGAGRWNGFGGKVQEGETIEDGARRELQEESGLTVDALHKVGQIVFEFVGEPELMDVHVFCTDSIQGTPVESDEMRPCWFQLDQIPFKDMWPDDSYWFPLLLQKKKFHGYFKFQGQDTILDYTLREVDTV train_WT_idx003882 train +nad+ O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MIINNVKLVLENEVVSGSLEVQNGEIRAFAESQSRLPEAMDGEGGWLLPGLIELHTDNLDKFFTPRPKVDWPAHSAMSSHDALMVASGITTVLDAVAIGDVRDGGDRLENLEKMINAIEETQKRGVNRAEHRLHLRCELPHHTTLPLFEKLVQREPVTLVSLMDHSPGQRQFANREKYREYYQGKYSLTDAQMQQYEEEQLALAARWSQPNRESIAALCRARKIALASHDDATHAHVAESHQLGSVIAEFPTTFEAAEASRKHGMNVLMGAPNIVRGGSHSGNVAASELAQLGLLDILSSDYYPASLLDAAFRVADDQSNRFTLPQAVKLVTKNPAQALNLQDRGVIGEGKRADLVLAHRKDNHIHIDHVWRQGKRVF train_WT_idx003885 train +nad+ CP(=O)(O)O[C@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MIINNVKLVLENEVVSGSLEVQNGEIRAFAESQSRLPEAMDGEGGWLLPGLIELHTDNLDKFFTPRPKVDWPAHSAMSSHDALMVASGITTVLDAVAIGDVRDGGDRLENLEKMINAIEETQKRGVNRAEHRLHLRCELPHHTTLPLFEKLVQREPVTLVSLMDHSPGQRQFANREKYREYYQGKYSLTDAQMQQYEEEQLALAARWSQPNRESIAALCRARKIALASHDDATHAHVAESHQLGSVIAEFPTTFEAAEASRKHGMNVLMGAPNIVRGGSHSGNVAASELAQLGLLDILSSDYYPASLLDAAFRVADDQSNRFTLPQAVKLVTKNPAQALNLQDRGVIGEGKRADLVLAHRKDNHIHIDHVWRQGKRVF train_WT_idx003886 train +nad+ O=P(O)(O)OP(=O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO MIINNVKLVLENEVVSGSLEVQNGEIRAFAESQSRLPEAMDGEGGWLLPGLIELHTDNLDKFFTPRPKVDWPAHSAMSSHDALMVASGITTVLDAVAIGDVRDGGDRLENLEKMINAIEETQKRGVNRAEHRLHLRCELPHHTTLPLFEKLVQREPVTLVSLMDHSPGQRQFANREKYREYYQGKYSLTDAQMQQYEEEQLALAARWSQPNRESIAALCRARKIALASHDDATHAHVAESHQLGSVIAEFPTTFEAAEASRKHGMNVLMGAPNIVRGGSHSGNVAASELAQLGLLDILSSDYYPASLLDAAFRVADDQSNRFTLPQAVKLVTKNPAQALNLQDRGVIGEGKRADLVLAHRKDNHIHIDHVWRQGKRVF train_WT_idx003887 train +nad+ Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(O)nc1=N MKMIEVVAAIIERDGKILLAQRPAQSDQAGLWEFAGGKVEPDESQRQALVRELREELGIEATVGEYVASHQREVSGRIIHLHAWHVPDFHGTLQAHEHQALVWCSPEEALQYPLAPADIPLLEAFMALRAARPAD train_WT_idx003889 train +nad+ CCCC(=O)OP(=O)(O)O MSMAEGDTLISVDYEIFGKVQGVFFRKYTQAEGKKLGLVGWVQNTDQGTVQGQLQGPASKVRHMQEWLETKGSPKSHIDRASFHNEKVIVKLDYTDFQIVK train_WT_idx003890 train +nad+ CC(=O)OP(=O)(O)O MSMAEGDTLISVDYEIFGKVQGVFFRKYTQAEGKKLGLVGWVQNTDQGTVQGQLQGPASKVRHMQEWLETKGSPKSHIDRASFHNEKVIVKLDYTDFQIVK train_WT_idx003891 train +nad+ O=P([O-])([O-])[O-] MKKWSDTEVFEMLKRMYARVYGLVQGVGFRKFVQIHAIRLGIKGYAKNLPDGSVEVVAEGYEEALSKLLERIKQGPPAAEVEKVDYSFSEYKGEFEDFETY train_WT_idx003892 train +nad+ N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 MIVVLVDPRRPTLVPVEAIEFLRGEVQYTEEMPVAVPWSLPAARSAHAGNDAPVLLSSDPNHPAVITRLAAGARLISAPDSQRGERLVDAVAMMDKLRTAGPWESEQTHDSLRRYLLEETYELLDAVRSGSVDQLREELGDLLLQVLFHARIAEDASQSPFTIDDVADTLMRKLGNRAPGVLAGESISLEDQLAQWEAAKASEKARKSVADDVHTGQPALALAQKVIQRAQKAGLPAHLIPDEITSVSVSADVDAENTLRTAVLDFIDRLRCAERAIAVARRGSNVAEQLDVTPLGVITEQEWLAHWPTAVNDSRGGSKKRKGMR train_WT_idx003893 train +nad+ Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1 MIVVLVDPRRPTLVPVEAIEFLRGEVQYTEEMPVAVPWSLPAARSAHAGNDAPVLLSSDPNHPAVITRLAAGARLISAPDSQRGERLVDAVAMMDKLRTAGPWESEQTHDSLRRYLLEETYELLDAVRSGSVDQLREELGDLLLQVLFHARIAEDASQSPFTIDDVADTLMRKLGNRAPGVLAGESISLEDQLAQWEAAKASEKARKSVADDVHTGQPALALAQKVIQRAQKAGLPAHLIPDEITSVSVSADVDAENTLRTAVLDFIDRLRCAERAIAVARRGSNVAEQLDVTPLGVITEQEWLAHWPTAVNDSRGGSKKRKGMR train_WT_idx003895 train +nad+ Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)nc1O MIVVLVDPRRPTLVPVEAIEFLRGEVQYTEEMPVAVPWSLPAARSAHAGNDAPVLLSSDPNHPAVITRLAAGARLISAPDSQRGERLVDAVAMMDKLRTAGPWESEQTHDSLRRYLLEETYELLDAVRSGSVDQLREELGDLLLQVLFHARIAEDASQSPFTIDDVADTLMRKLGNRAPGVLAGESISLEDQLAQWEAAKASEKARKSVADDVHTGQPALALAQKVIQRAQKAGLPAHLIPDEITSVSVSADVDAENTLRTAVLDFIDRLRCAERAIAVARRGSNVAEQLDVTPLGVITEQEWLAHWPTAVNDSRGGSKKRKGMR train_WT_idx003896 train +nad+ O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1 MIVVLVDPRRPTLVPVEAIEFLRGEVQYTEEMPVAVPWSLPAARSAHAGNDAPVLLSSDPNHPAVITRLAAGARLISAPDSQRGERLVDAVAMMDKLRTAGPWESEQTHDSLRRYLLEETYELLDAVRSGSVDQLREELGDLLLQVLFHARIAEDASQSPFTIDDVADTLMRKLGNRAPGVLAGESISLEDQLAQWEAAKASEKARKSVADDVHTGQPALALAQKVIQRAQKAGLPAHLIPDEITSVSVSADVDAENTLRTAVLDFIDRLRCAERAIAVARRGSNVAEQLDVTPLGVITEQEWLAHWPTAVNDSRGGSKKRKGMR train_WT_idx003897 train +nad+ [Mg+2] MNQIDRLLTIMQRLRDPENGCPWDKEQTFATIAPYTLEETYEVLDAIAREDFDDLRGELGDLLFQVVFYAQMAQEEGRFDFNDICAAISDKLERRHPHVFADSSAENSSEVLARWEQIKTEERAQKAQHSALDDIPRSLPALMRAQKIQKRCANVGFDWTTLGPVVDKVYEEIDEVMYEARQAVVDQAKLEEEMGDLLFATVNLARHLGTKAEIALQKANEKFERRFREVERIVAARGLEMTGVDLETMEEVWQQVKRQEIDL train_WT_idx003899 train +d-glyceraldehyde 3-phosphate O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1 MIVVLVDPRRPALVPVDAVEFLTGDVQYTEEMPVKVPWSLPSARPAYDGEDAPVLLSSDPEHPVVKARLAAGDRLIAAPEPQPGERLVDAVALMDKLRTSGPWESEQTHDSLRRYLLEETYELFDAVRSGNADELREELGDVLLQVLFHARIAEDAPHHPFSIDDVADALVRKLGNRVPAVLAGESISLDEQLAQWEERKAQEKKVKARASSMDDVPTGQPALALAQKVLARVSQAGLPAELIPASLTSVSVSADTDSENELRTAVLEFMDTVREVEAAVAAGRRGEDVPEELDVAPLGVISEDEWRAYWPGAESSASEAEPEE train_WT_idx003900 train +nad+ O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)C[C@@H]1O MAASLVGKKIVFVTGNAKKLEEVVQILGDKFPCTLVAQKIDLPEYQGEPDEISIQKCQEAVRQVQGPVLVEDTCLCFNALGGLPGPYIKWFLEKLKPEGLHQLLAGFEDKSAYALCTFALSTGDPSQPVRLFRGRTSGRIVAPRGCQDFGWDPCFQPDGYEQTYAEMPKAEKNAVSHRFRALLELQEYFGSLAA train_WT_idx003904 train +nad+ Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MERDGDQAGHGPRHGSAGNGRELESPAAASLLAPMDLGEEPLEKAERARPAKDPNTYKVLSLVLSVCVLTTILGCIFGLKPSCAKEVKSCKGRCFERTFSNCRCDAACVSLGNCCLDFQETCVEPTHIWTCNKFRCGEKRLSRFVCSCADDCKTHNDCCINYSSVCQDKKSWVEETCESIDTPECPAEFESPPTLLFSLDGFRAEYLHTWGGLLPVISKLKNCGTYTKNMRPMYPTKTFPNHYSIVTGLYPESHGIIDNKMYDPKMNASFSLKSKEKFNPLWYKGQPIWVTANHQEVKSGTYFWPGSDVEIDGILPDIYKVYNGSVPFEERILAVLEWLQLPSHERPHFYTLYLEEPDSSGHSHGPVSSEVIKALQKVDRLVGMLMDGLKDLGLDKCLNLILISDHGMEQGSCKKYVYLNKYLGDVNNVKVVYGPAARLRPTDVPETYYSFNYEALAKNLSCREPNQHFRPYLKPFLPKRLHFAKSDRIEPLTFYLDPQWQLALNPSERKYCGSGFHGSDNLFSNMQALFIGYGPAFKHGAEVDSFENIEVYNLMCDLLGLIPAPNNGSHGSLNHLLKKPIYNPSHPKEEGFLSQCPIKSTSNDLGCTCDPWIVPIKDFEKQLNLTTEDVDDIYHMTVPYGRPRILLKQHHVCLLQQQQFLTGYSLDLLMPLWASYTFLRNDQFSRDDFSNCLYQDLRIPLSPVHKCSYYKSNSKLSYGFLTPPRLNRVSNHIYSEALLTSNIVPMYQSFQVIWHYLHDTLLQRYAHERNGINVVSGPVFDFDYDGRYDSLEILKQNSRVIRSQEILIPTHFFIVLTSCKQLSETPLECSALESSAYILPHRPDNIESCTHGKRESSWVEELLTLHRARVTDVELITGLSFYQDRQESVSELLRLKTHLPIFSQED train_WT_idx003905 train +nad+ O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MERDGDQAGHGPRHGSAGNGRELESPAAASLLAPMDLGEEPLEKAERARPAKDPNTYKVLSLVLSVCVLTTILGCIFGLKPSCAKEVKSCKGRCFERTFSNCRCDAACVSLGNCCLDFQETCVEPTHIWTCNKFRCGEKRLSRFVCSCADDCKTHNDCCINYSSVCQDKKSWVEETCESIDTPECPAEFESPPTLLFSLDGFRAEYLHTWGGLLPVISKLKNCGTYTKNMRPMYPTKTFPNHYSIVTGLYPESHGIIDNKMYDPKMNASFSLKSKEKFNPLWYKGQPIWVTANHQEVKSGTYFWPGSDVEIDGILPDIYKVYNGSVPFEERILAVLEWLQLPSHERPHFYTLYLEEPDSSGHSHGPVSSEVIKALQKVDRLVGMLMDGLKDLGLDKCLNLILISDHGMEQGSCKKYVYLNKYLGDVNNVKVVYGPAARLRPTDVPETYYSFNYEALAKNLSCREPNQHFRPYLKPFLPKRLHFAKSDRIEPLTFYLDPQWQLALNPSERKYCGSGFHGSDNLFSNMQALFIGYGPAFKHGAEVDSFENIEVYNLMCDLLGLIPAPNNGSHGSLNHLLKKPIYNPSHPKEEGFLSQCPIKSTSNDLGCTCDPWIVPIKDFEKQLNLTTEDVDDIYHMTVPYGRPRILLKQHHVCLLQQQQFLTGYSLDLLMPLWASYTFLRNDQFSRDDFSNCLYQDLRIPLSPVHKCSYYKSNSKLSYGFLTPPRLNRVSNHIYSEALLTSNIVPMYQSFQVIWHYLHDTLLQRYAHERNGINVVSGPVFDFDYDGRYDSLEILKQNSRVIRSQEILIPTHFFIVLTSCKQLSETPLECSALESSAYILPHRPDNIESCTHGKRESSWVEELLTLHRARVTDVELITGLSFYQDRQESVSELLRLKTHLPIFSQED train_WT_idx003906 train +3-phospho-d-glyceroyl phosphate N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 MERDGDQAGHGPRHGSAGNGRELESPAAASLLAPMDLGEEPLEKAERARPAKDPNTYKVLSLVLSVCVLTTILGCIFGLKPSCAKEVKSCKGRCFERTFSNCRCDAACVSLGNCCLDFQETCVEPTHIWTCNKFRCGEKRLSRFVCSCADDCKTHNDCCINYSSVCQDKKSWVEETCESIDTPECPAEFESPPTLLFSLDGFRAEYLHTWGGLLPVISKLKNCGTYTKNMRPMYPTKTFPNHYSIVTGLYPESHGIIDNKMYDPKMNASFSLKSKEKFNPLWYKGQPIWVTANHQEVKSGTYFWPGSDVEIDGILPDIYKVYNGSVPFEERILAVLEWLQLPSHERPHFYTLYLEEPDSSGHSHGPVSSEVIKALQKVDRLVGMLMDGLKDLGLDKCLNLILISDHGMEQGSCKKYVYLNKYLGDVNNVKVVYGPAARLRPTDVPETYYSFNYEALAKNLSCREPNQHFRPYLKPFLPKRLHFAKSDRIEPLTFYLDPQWQLALNPSERKYCGSGFHGSDNLFSNMQALFIGYGPAFKHGAEVDSFENIEVYNLMCDLLGLIPAPNNGSHGSLNHLLKKPIYNPSHPKEEGFLSQCPIKSTSNDLGCTCDPWIVPIKDFEKQLNLTTEDVDDIYHMTVPYGRPRILLKQHHVCLLQQQQFLTGYSLDLLMPLWASYTFLRNDQFSRDDFSNCLYQDLRIPLSPVHKCSYYKSNSKLSYGFLTPPRLNRVSNHIYSEALLTSNIVPMYQSFQVIWHYLHDTLLQRYAHERNGINVVSGPVFDFDYDGRYDSLEILKQNSRVIRSQEILIPTHFFIVLTSCKQLSETPLECSALESSAYILPHRPDNIESCTHGKRESSWVEELLTLHRARVTDVELITGLSFYQDRQESVSELLRLKTHLPIFSQED train_WT_idx003907 train +nad+ N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1 MERDGDQAGHGPRHGSAGNGRELESPAAASLLAPMDLGEEPLEKAERARPAKDPNTYKVLSLVLSVCVLTTILGCIFGLKPSCAKEVKSCKGRCFERTFSNCRCDAACVSLGNCCLDFQETCVEPTHIWTCNKFRCGEKRLSRFVCSCADDCKTHNDCCINYSSVCQDKKSWVEETCESIDTPECPAEFESPPTLLFSLDGFRAEYLHTWGGLLPVISKLKNCGTYTKNMRPMYPTKTFPNHYSIVTGLYPESHGIIDNKMYDPKMNASFSLKSKEKFNPLWYKGQPIWVTANHQEVKSGTYFWPGSDVEIDGILPDIYKVYNGSVPFEERILAVLEWLQLPSHERPHFYTLYLEEPDSSGHSHGPVSSEVIKALQKVDRLVGMLMDGLKDLGLDKCLNLILISDHGMEQGSCKKYVYLNKYLGDVNNVKVVYGPAARLRPTDVPETYYSFNYEALAKNLSCREPNQHFRPYLKPFLPKRLHFAKSDRIEPLTFYLDPQWQLALNPSERKYCGSGFHGSDNLFSNMQALFIGYGPAFKHGAEVDSFENIEVYNLMCDLLGLIPAPNNGSHGSLNHLLKKPIYNPSHPKEEGFLSQCPIKSTSNDLGCTCDPWIVPIKDFEKQLNLTTEDVDDIYHMTVPYGRPRILLKQHHVCLLQQQQFLTGYSLDLLMPLWASYTFLRNDQFSRDDFSNCLYQDLRIPLSPVHKCSYYKSNSKLSYGFLTPPRLNRVSNHIYSEALLTSNIVPMYQSFQVIWHYLHDTLLQRYAHERNGINVVSGPVFDFDYDGRYDSLEILKQNSRVIRSQEILIPTHFFIVLTSCKQLSETPLECSALESSAYILPHRPDNIESCTHGKRESSWVEELLTLHRARVTDVELITGLSFYQDRQESVSELLRLKTHLPIFSQED train_WT_idx003908 train +nad+ Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](O)[C@H]1O MSFRFGQHLIKPSVVFLKTELSFALVNRKPVVPGHVLVCPLRPVERFRDMSPEEVADLFQAAQRVGTVVEKHFQGTSLTFSMQDGPEAGQTVKHVHVHILPRKAGDFHRNDSIYDALEKHDREDKDSPALWRSEEEMAAEAAALRVYFQ train_WT_idx003911 train +d-glyceraldehyde 3-phosphate O=[N+]([O-])c1ccc(OP(=O)(O)Oc2ccc([N+](=O)[O-])cc2)cc1 MSFRFGQHLIKPSVVFLKTELSFALVNRKPVVPGHVLVCPLRPVERFRDMSPEEVADLFQAAQRVGTVVEKHFQGTSLTFSMQDGPEAGQTVKHVHVHILPRKAGDFHRNDSIYDALEKHDREDKDSPALWRSEEEMAAEAAALRVYFQ train_WT_idx003913 train +d-glyceraldehyde 3-phosphate Cl.N=C(N)N MNDQTQFTERALTILTLAQKLASDHQHPQLQPIHILAAFIETPEDGSVPYLQNLIEKGRYDYDLFKKVVNRNLVRIPQQQPAPAEITPSYALGKVLQDAAKIQKQQKDSFIAQDHILFALFNDSSIQQIFKEAQVDIEAIKQQALELRGNTRIDSRGADTNTPLEYLSKYAIDMTEQARQGKLDPVIGREEEIRSTIRVLARRIKSNPCLIGEPGIGKTAIIEGVAQRIIDDDVPTILQGAKLFSLDLAALTAGAKYKGDFEERFKGVLKEIEESKTLIVLFIDEIHMLMGNGKDDAANILKPALSRGQLKVIGATTNNEYRSIVEKDGAFERRFQKIEVAEPSVRQTVAILRGLQPKYEIHHGVRILDSALVTAAQLAKRYLPYRRLPDSALDLVDISCAGVAVARDSKPEELDSKERQLQLIQVEIKALERDEDADSTTKDRLKLARQKEASLQEELEPLRQRYNEEKHGHEELTQAKKKLDELENKALDAERRYDTATAADLRYFAIPDIKKQIEKLEDQVAEEERRAGANSMIQNVVDSDTISETAARLTGIPVKKLSESENEKLIHMERDLSSEVVGQMDAIKAVSNAVRLSRSGLANPRQPASFLFLGLSGSGKTELAKKVAGFLFNDEDMMIRVDCSELSEKYAVSKLLGTTAGYVGYDEGGFLTNQLQYKPYSVLLFDEVEKAHPDVLTVMLQMLDDGRITSGQGKTIDCSNCIVIMTSNLGAEFINSQQGSKIQESTKNLVMGAVRQHFRPEFLNRISSIVIFNKLSRKAIHKIVDIRLKEIEERFEQNDKHYKLNLTQEAKDFLAKYGYSDDMGARPLNRLIQNEILNKLALRILKNEIKDKETVNVVLKKGKSRDENVPEEAEECLEVLPNHEATIGADTLGDDDNEDSMEIDDDLD train_WT_idx003915 train +3-phospho-d-glyceroyl phosphate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MAELSEQVQNLSINDNNENGYVPPHLRGKPRSARNNSSNYNNNNGGYNGGRGGGSFFSNNRRGGYGNGGFFGGNNGGSRSNGRSGGRWIDGKHVPAPRNEKAEIAIFGVPEDPNFQSSGINFDNYDDIPVDASGKDVPEPITEFTSPPLDGLLLENIKLARFTKPTPVQKYSVPIVANGRDLMACAQTGSGKTGGFLFPVLSESFKTGPSPQPESQGSFYQRKAYPTAVIMAPTRELATQIFDEAKKFTYRSWVKACVVYGGSPIGNQLREIERGCDLLVATPGRLNDLLERGKISLANVKYLVLDEADRMLDMGFEPQIRHIVEDCDMTPVGERQTLMFSATFPADIQHLARDFLSDYIFLSVGRVGSTSENITQKVLYVENQDKKSALLDLLSASTDGLTLIFVETKRMADQLTDFLIMQNFRATAIHGDRTQSERERALAAFRSGAATLLVATAVAARGLDIPNVTHVINYDLPSDVDDYVHRIGRTGRAGNTGLATAFFNSENSNIVKGLHEILTEANQEVPSFLKDAMMSAPGSRSNSRRGGFGRNNNRDYRKAGGASAGGWGSSRSRDNSFRGGSGWGSDSKSSGWGNSGGSNNSSWW train_WT_idx003916 train +3-phospho-d-glyceroyl phosphate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MTKEEIADKKRKVVDEEVIEKKKSKKHKKDKKDKKEKKDKKHKKHKKEKKGEKEVEVPEKESEKKPEPTSAVASEFYVQSEALTSLPQSDIDEYFKENEIAVEDSLDLALRPLLSFDYLSLDSSIQAEISKFPKPTPIQAVAWPYLLSGKDVVGVAETGSGKTFAFGVPAISHLMNDQKKRGIQVLVISPTRELASQIYDNLIVLTDKVGMQCCCVYGGVPKDEQRIQLKKSQVVVATPGRLLDLLQEGSVDLSQVNYLVLDEADRMLEKGFEEDIKNIIRETDASKRQTLMFTATWPKEVRELASTFMNNPIKVSIGNTDQLTANKRITQIVEVVDPRGKERKLLELLKKYHSGPKKNEKVLIFALYKKEAARVERNLKYNGYNVAAIHGDLSQQQRTQALNEFKSGKSNLLLATDVAARGLDIPNVKTVINLTFPLTVEDYVHRIGRTGRAGQTGTAHTLFTEQEKHLAGGLVNVLNGANQPVPEDLIKFGTHTKKKEHSAYGSFFKDVDLTKKPKKITFD train_WT_idx003917 train +phosphate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MAKKNRLNTTQRKTLRQKEDEYIENLKTKIDEYDPKITKAKFFKDLPISDPTLKGLRESSFIKLTEIQADSIPVSLQGHDVLAAAKTGSGKTLAFLVPVIEKLYREKWTEFDGLGALIISPTRELAMQIYEVLTKIGSHTSFSAGLVIGGKDVKFELERISRINILIGTPGRILQHLDQAVGLNTSNLQMLVLDEADRCLDMGFKKTLDAIVSTLSPSRQTLLFSATQSQSVADLARLSLTDYKTVGTHDVMDGSVNKEASTPETLQQFYIEVPLADKLDILFSFIKSHLKCKMIVFLSSSKQVHFVYETFRKMQPGISLMHLHGRQKQRARTETLDKFNRAQQVCLFATDVVARGIDFPAVDWVVQVDCPEDVDTYIHRVGRCARYGKKGKSLIMLTPQEQEAFLKRLNARKIEPGKLNIKQSKKKSIKPQLQSLLFKDPELKYLGQKAFISYVRSIYVQKDKQVFKFDELPTEEFAYSLGLPGAPKIKMKGMKTIEQAKERKNAPRQLAFLSKANEDGEVIEDKSKQPRTKYDKMFERKNQTILSEHYLNITKAQAQEDEDDDFISVKRKDHEINEAELPALTLPTSRRAQKKALSKKASLASKGNASKLIFDDEGEAHPVYELEDEEEFHKRGDAEVQKTEFLTKESAVMADIDNIDKQVAKEKKQEKKRKRLEAMRREMEAAMEEEISGDEEEGKTVAYLGTGNLSDDMSDGDMPDSEGHLKKKARTVDYSHGHNPSNSVDDDIIEVEEPQTLEDLESLTAKLIQG train_WT_idx003918 train +glycerate 1,3-bisphosphate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MDIFRVLTRGASVKKESGPKAKAADYSVINGNDENHKEDNNESQIVKELDFFRNKRIISKVEDDREKTTENDSPNKEEKSGNDDGLIKPVITNTVEASALRKSYKGNVSGIDIPLPIGSFEDLISRFSFDKRLLNNLIENGFTEPTPIQCECIPVALNNRDVLACGPTGSGKTLAFLIPLVQQIIDDKQTAGLKGLIISPTKELANQIFIECFKLSYKIFLEKKRPLQVALLSKSLGAKLKNKVVSDKKYDIIISTPLRLIDVVKNEALDLSKVKHLIFDEADKLFDKTFVEQSDDILSACREPSLRKAMFSATIPSNVEEIAQSIMMDPVRVIIGHKEAANTNIEQKLIFCGNEEGKLIAIRQLVQEGEFKPPIIIFLESITRAKALYHELMYDRINVDVIHAERTALQRDRIIERFKTGELWCLICTDVLARGIDFKGVNLVINYDVPGSSQAYVHRIGRTGRGGRSGKAITFYTKQDSVAIKPIINVMKQSGCEVSEWMDKMAKMTRKEKESIKNGKAHKERKQITTVPKMDKAKRRRQQEMIAASKRRKNEELSKKHFSK train_WT_idx003919 train +glycerate 1,3-bisphosphate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSKIVKRKEKKANDELTSLAEKIRAKALENQKKLIEAEKEGGSESDSEEDATAEKKKVLKSKSKSTVSTQNENTNEDESFESFSELNLVPELIQACKNLNYSKPTPIQSKAIPPALEGHDIIGLAQTGSGKTAAFAIPILNRLWHDQEPYYACILAPTRELAQQIKETFDSLGSLMGVRSTCIVGGMNMMDQARDLMRKPHIIIATPGRLMDHLENTKGFSLRKLKFLVMDEADRLLDMEFGPVLDRILKIIPTQERTTYLFSATMTSKIDKLQRASLTNPVKCAVSNKYQTVDTLVQTLMVVPGGLKNTYLIYLLNEFIGKTMIIFTRTKANAERLSGLCNLLEFSATALHGDLNQNQRMGALDLFKAGKRSILVATDVAARGLDIPSVDIVVNYDIPVDSKSYIHRVGRTARAGRSGKSISLVSQYDLELILRIEEVLGKKLPKESVDKNIILTLRDSVDKANGEVVMEMNRRNKEKIARGKGRRGRMMTRENMDMGER train_WT_idx003920 train +nadph N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 MTFKSGFVAILGRPNVGKSTFLNHVMGQKIAIMSDKAQTTRNKIMGIYTTDKEQIVFIDTPGIHKPKTALGDFMVESAYSTLREVDTVLFMVPADEARGKGDDMIIERLKAAKVPVILVVNKIDKVHPDQLLSQIDDFRNQMDFKEIVPISALQGNNVSRLVDILSENLDEGFQYFPSDQITDHPERFLVSEMVREKVLHLTREEIPHSVAVVVDSMKRDEETDKVHIRATIMVERDSQKGIIIGKGGAMLKKIGSMARRDIELMLGDKVFLETWVKVKKNWRDKKLDLADFGYNEREY train_WT_idx003921 train +nadph N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 MWEGLWIATAVIAALVVIAALTLGLVLYRRRRISLSPRPERGVVDRSGGYTASSGITFSQTPTTQPAERIDTSGLPAVGDDATVPRDAPKRTIADVHLPEFEPEPQAPEVPEADAIAPPEGRLERLRGRLARSQNALGRGLLGLIGGGDLDEDSWQDVEDTLLVADLGPAATASVVSQLRSRLASGNVRTEADARAVLRDVLINELQPGMDRSIRALPHAGHPSVLLVVGVNGTGKTTTVGKLARVLVADGRRVVLGAADTFRAAAADQLQTWAARVGAAVVRGPEGADPASVAFDAVDKGIAAGADVVLIDTAGRLHTKVGLMDELDKVKRVVTRRASVDEVLLVLDATIGQNGLAQARVFAEVVDISGAVLTKLDGTAKGGIVFRVQQELGVPVKLVGLGEGPDDLAPFEPAAFVDALLG train_WT_idx003922 train +nadph [Mn+2] MWEGLWIATAVIAALVVIAALTLGLVLYRRRRISLSPRPERGVVDRSGGYTASSGITFSQTPTTQPAERIDTSGLPAVGDDATVPRDAPKRTIADVHLPEFEPEPQAPEVPEADAIAPPEGRLERLRGRLARSQNALGRGLLGLIGGGDLDEDSWQDVEDTLLVADLGPAATASVVSQLRSRLASGNVRTEADARAVLRDVLINELQPGMDRSIRALPHAGHPSVLLVVGVNGTGKTTTVGKLARVLVADGRRVVLGAADTFRAAAADQLQTWAARVGAAVVRGPEGADPASVAFDAVDKGIAAGADVVLIDTAGRLHTKVGLMDELDKVKRVVTRRASVDEVLLVLDATIGQNGLAQARVFAEVVDISGAVLTKLDGTAKGGIVFRVQQELGVPVKLVGLGEGPDDLAPFEPAAFVDALLG train_WT_idx003923 train +nadph N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 MWEGLWIATAVIAALVVIAALTLGLVLYRRRRISLSPRPERGVVDRSGGYTASSGITFSQTPTTQPAERIDTSGLPAVGDDATVPRDAPKRTIADVHLPEFEPEPQAPEVPEADAIAPPEGRLERLRGRLARSQNALGRGLLGLIGGGDLDEDSWQDVEDTLLVADLGPAATASVVSQLRSRLASGNVRTEADARAVLRDVLINELQPGMDRSIRALPHAGHPSVLLVVGVNGTGKTTTVGKLARVLVADGRRVVLGAADTFRAAAADQLQTWAARVGAAVVRGPEGADPASVAFDAVDKGIAAGADVVLIDTAGRLHTKVGLMDELDKVKRVVTRRASVDEVLLVLDATIGQNGLAQARVFAEVVDISGAVLTKLDGTAKGGIVFRVQQELGVPVKLVGLGEGPDDLAPFEPAAFVDALLG train_WT_idx003924 train +nadph N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 MPMLLPHPHQHFLKGLLRAPFRCYHFIFHSSTHLGSGIPCAQPFNSLGLHCTKWMLLSDGLKRKLCVQTTLKDHTEGLSDKEQRFVDKLYTGLIQGQRACLAEAITLVESTHSRKKELAQVLLQKVLLYHREQEQSNKGKPLAFRVGLSGPPGAGKSTFIEYFGKMLTERGHKLSVLAVDPSSCTSGGSLLGDKTRMTELSRDMNAYIRPSPTRGTLGGVTRTTNEAILLCEGAGYDIILIETVGVGQSEFAVADMVDMFVLLLPPAGGDELQGIKRGIIEMADLVAVTKSDGDLIVPARRIQAEYVSALKLLRKRSQVWKPKVIRISARSGEGISEMWDKMKDFQDLMLASGELTAKRRKQQKVWMWNLIQESVLEHFRTHPTVREQIPLLEQKVLIGALSPGLAADFLLKAFKSRD train_WT_idx003925 train +3-phospho-d-glyceroyl phosphate CC12C(=O)CC(CC1=O)C2(C)C MKQLATPFQEYSQKYENIRLERDGGVLLVTVHTEGKSLVWTSTAHDELAYCFHDIACDRENKVVILTGTGPSFCNEIDFTSFNLGTPHDWDEIIFEGQRLLNNLLSIEVPVIAAVNGPVTNHPEIPVMSDIVLAAESATFQDGPHFPSGIVPGDGAHVVWPHVLGSNRGRYFLLTGQELDARTALDYGAVNEVLSEQELLPRAWELARGIAEKPLLARRYARKVLTRQLRRVMEADLSLGLAHEALAAIDLGMESEQ train_WT_idx003927 train +3-phospho-d-glyceroyl phosphate O=C(O)C(=O)C=CC=C([O-])c1ccccc1 MTELSESTTSKFVTINEKGLSNFRIHLNDAGQGEAVIMLHGGGPGAGGWSNYYRNIGPFVAAGYRVILPDAPGFNKSDAVVMDEQRGLVNARAVKGMMDALGIDKAHLVGNSMGGAGALNFALEYPERTGKVILMGPGGLGASLFNPMPMEGIKLLFKLYAEPSLETLKQMLNVFMFDQSLITDELLQGRWANIQRNPEHLKNFILSAQKVPLSAWDVSPRLGEIKAKTLVTWGRDDRFVPLDHGLKLVANMPDAQLHVFPRCGHWAQWEHADAFNRLTLDFLANG train_WT_idx003928 train +4-aminobutanal O=C(O)C(=O)/C=C/C=C(\O)c1ccc(Cl)cc1 MTELSESTTSKFVTINEKGLSNFRIHLNDAGQGEAVIMLHGGGPGAGGWSNYYRNIGPFVAAGYRVILPDAPGFNKSDAVVMDEQRGLVNARAVKGMMDALGIDKAHLVGNSMGGAGALNFALEYPERTGKVILMGPGGLGASLFNPMPMEGIKLLFKLYAEPSLETLKQMLNVFMFDQSLITDELLQGRWANIQRNPEHLKNFILSAQKVPLSAWDVSPRLGEIKAKTLVTWGRDDRFVPLDHGLKLVANMPDAQLHVFPRCGHWAQWEHADAFNRLTLDFLANG train_WT_idx003929 train +butanal O=C(O)C(=O)C=CC=C([O-])c1ccccc1 MTALTESSTSKFVKINEKGFSDFNIHYNEAGNGETVIMLHGGGPGAGGWSNYYRNVGPFVDAGYRVILKDSPGFNKSDAVVMDEQRGLVNARAVKGLMDALDIDRAHLVGNSMGGATALNFALEYPDRIGKLILMGPGGLGPSMFAPMPMEGIKLLFKLYAEPSYETLKQMLQVFLYDQSLITEELLQGRWEAIQRQPEHLKNFLISAQKAPLSTWDVTARLGEIKAKTFITWGRDDRFVPLDHGLKLLWNIDDARLHVFSKCGHWAQWEHADEFNRLVIDFLRHA train_WT_idx003930 train +butanal CCCCl MSEIGTGFPFDPHYVEVLGERMHYVDVGPRDGTPVLFLHGNPTSSYLWRNIIPHVAPSHRCIAPDLIGMGKSDKPDLDYFFDDHVRYLDAFIEALGLEEVVLVIHDWGSALGFHWAKRNPERVKGIACMEFIRPIPTWDEWPEFARETFQAFRTADVGRELIIDQNAFIEGALPKCVVRPLTEVEMDHYREPFLKPVDREPLWRFPNELPIAGEPANIVALVEAYMNWLHQSPVPKLLFWGTPGVLIPPAEAARLAESLPNCKTVDIGPGLHYLQEDNPDLIGSEIARWLPAL train_WT_idx003931 train +nad+ ClCCCCl MSEIGTGFPFDPHYVEVLGERMHYVDVGPRDGTPVLFLHGNPTSSYLWRNIIPHVAPSHRCIAPDLIGMGKSDKPDLDYFFDDHVRYLDAFIEALGLEEVVLVIHDWGSALGFHWAKRNPERVKGIACMEFIRPIPTWDEWPEFARETFQAFRTADVGRELIIDQNAFIEGALPKCVVRPLTEVEMDHYREPFLKPVDREPLWRFPNELPIAGEPANIVALVEAYMNWLHQSPVPKLLFWGTPGVLIPPAEAARLAESLPNCKTVDIGPGLHYLQEDNPDLIGSEIARWLPAL train_WT_idx003932 train +propanal CCCBr MSEIGTGFPFDPHYVEVLGERMHYVDVGPRDGTPVLFLHGNPTSSYLWRNIIPHVAPSHRCIAPDLIGMGKSDKPDLDYFFDDHVRYLDAFIEALGLEEVVLVIHDWGSALGFHWAKRNPERVKGIACMEFIRPIPTWDEWPEFARETFQAFRTADVGRELIIDQNAFIEGALPKCVVRPLTEVEMDHYREPFLKPVDREPLWRFPNELPIAGEPANIVALVEAYMNWLHQSPVPKLLFWGTPGVLIPPAEAARLAESLPNCKTVDIGPGLHYLQEDNPDLIGSEIARWLPAL train_WT_idx003933 train +alpha-ketovaline CC(Br)CBr MSEIGTGFPFDPHYVEVLGERMHYVDVGPRDGTPVLFLHGNPTSSYLWRNIIPHVAPSHRCIAPDLIGMGKSDKPDLDYFFDDHVRYLDAFIEALGLEEVVLVIHDWGSALGFHWAKRNPERVKGIACMEFIRPIPTWDEWPEFARETFQAFRTADVGRELIIDQNAFIEGALPKCVVRPLTEVEMDHYREPFLKPVDREPLWRFPNELPIAGEPANIVALVEAYMNWLHQSPVPKLLFWGTPGVLIPPAEAARLAESLPNCKTVDIGPGLHYLQEDNPDLIGSEIARWLPAL train_WT_idx003934 train +alpha-ketovaline BrCC(Br)CBr MSEIGTGFPFDPHYVEVLGERMHYVDVGPRDGTPVLFLHGNPTSSYLWRNIIPHVAPSHRCIAPDLIGMGKSDKPDLDYFFDDHVRYLDAFIEALGLEEVVLVIHDWGSALGFHWAKRNPERVKGIACMEFIRPIPTWDEWPEFARETFQAFRTADVGRELIIDQNAFIEGALPKCVVRPLTEVEMDHYREPFLKPVDREPLWRFPNELPIAGEPANIVALVEAYMNWLHQSPVPKLLFWGTPGVLIPPAEAARLAESLPNCKTVDIGPGLHYLQEDNPDLIGSEIARWLPAL train_WT_idx003935 train +alpha-ketovaline BrCCBr MSEIGTGFPFDPHYVEVLGERMHYVDVGPRDGTPVLFLHGNPTSSYLWRNIIPHVAPSHRCIAPDLIGMGKSDKPDLDYFFDDHVRYLDAFIEALGLEEVVLVIHDWGSALGFHWAKRNPERVKGIACMEFIRPIPTWDEWPEFARETFQAFRTADVGRELIIDQNAFIEGALPKCVVRPLTEVEMDHYREPFLKPVDREPLWRFPNELPIAGEPANIVALVEAYMNWLHQSPVPKLLFWGTPGVLIPPAEAARLAESLPNCKTVDIGPGLHYLQEDNPDLIGSEIARWLPAL train_WT_idx003936 train +alpha-ketovaline CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccc(Cl)cc1 MYEAIGHRVEDGVAEITIKLPRHRNALSVKAMQEVTDALNRAEEDDSVGAVMITGAEDAFCAGFYLREIPLDKGVAGVRDHFRIGALWWHQMIHKIIRVKRPVLAAINGVAAGGGLGISLASDMAICADSAKFVCAWHTIGIGNDTATSYSLARIVGMRRAMELMLTNRTLYPEEAKDWGLVSRVYPKDDFREVAWKVARELAAAPTHLQVMAKERFHAGWMQPVEECTEFEIQNVIASVTHPHFMPCLTEFLDGHRADRPQVELPAGV train_WT_idx003937 train +succinate semialdehyde CCC(=O)C(=O)O MSYTVGTYLAERLVQIGLKHHFAVAGDYNLVLLDNLLLNKNMEQVYCCNELNCGFSAEGYARAKGAAAAVVTYSVGALSAFDAIGGAYAENLPVILISGAPNNNDHAAGHVLHHALGKTDYHYQLEMAKNITAAAEAIYTPEEAPAKIDHVIKTALREKKPVYLEIACNIASMPCAAPGPASALFNDEASDEASLNAAVEETLKFIANRDKVAVLVGSKLRAAGAEEAAVKFADALGGAVATMAAAKSFFPEENPHYIGTSWGEVSYPGVEKTMKEADAVIALAPVFNDYSTTGWTDIPDPKKLVLAEPRSVVVNGIRFPSVHLKDYLTRLAQKVSKKTGALDFFKSLNAGELKKAAPADPSAPLVNAEIARQVEALLTPNTTVIAETGDSWFNAQRMKLPNGARVEYEMQWGHIGWSVPAAFGYAVGAPERRNILMVGDGSFQLTAQEVAQMVRLKLPVIIFLINNYGYTIEVMIHDGPYNNIKNWDYAGLMEVFNGNGGYDSGAGKGLKAKTGGELAEAIKVALANTDGPTLIECFIGREDCTEELVKWGKRVAAANSRKPVNKLL train_WT_idx003939 train +propanal CCCCC(=O)C(=O)[O-] MSYTVGTYLAERLVQIGLKHHFAVAGDYNLVLLDNLLLNKNMEQVYCCNELNCGFSAEGYARAKGAAAAVVTYSVGALSAFDAIGGAYAENLPVILISGAPNNNDHAAGHVLHHALGKTDYHYQLEMAKNITAAAEAIYTPEEAPAKIDHVIKTALREKKPVYLEIACNIASMPCAAPGPASALFNDEASDEASLNAAVEETLKFIANRDKVAVLVGSKLRAAGAEEAAVKFADALGGAVATMAAAKSFFPEENPHYIGTSWGEVSYPGVEKTMKEADAVIALAPVFNDYSTTGWTDIPDPKKLVLAEPRSVVVNGIRFPSVHLKDYLTRLAQKVSKKTGALDFFKSLNAGELKKAAPADPSAPLVNAEIARQVEALLTPNTTVIAETGDSWFNAQRMKLPNGARVEYEMQWGHIGWSVPAAFGYAVGAPERRNILMVGDGSFQLTAQEVAQMVRLKLPVIIFLINNYGYTIEVMIHDGPYNNIKNWDYAGLMEVFNGNGGYDSGAGKGLKAKTGGELAEAIKVALANTDGPTLIECFIGREDCTEELVKWGKRVAAANSRKPVNKLL train_WT_idx003940 train +propanal CC(=O)C(=O)[O-] MSEITLGKYLFERLSQVNCNTVFGLPGDFNLSLLDKLYEVKGMRWAGNANELNAAYAADGYARIKGMSCIITTFGVGELSALNGIAGSYAEHVGVLHVVGVPSISSQAKQLLLHHTLGNGDFTVFHRMSANISETTAMITDIANAPAEIDRCIRTTYTTQRPVYLGLPANLVDLNVPAKLLETPIDLSLKPNDAEAEAEVVRTVVELIKDAKNPVILADACASRHDVKAETKKLMDLTQFPVYVTPMGKGAIDEQHPRYGGVYVGTLSRPEVKKAVESADLILSIGALLSDFNTGSFSYSYKTKNIVEFHSDHIKIRNATFPGVQMKFALQKLLDAIPEVVKDYKPVAVPARVPITKSTPANTPMKQEWMWNHLGNFLREGDIVIAETGTSAFGINQTTFPTDVYAIVQVLWGSIGFTVGALLGATMAAEELDPKKRVILFIGDGSLQLTVQEISTMIRWGLKPYIFVLNNNGYTIEKLIHGPHAEYNEIQGWDHLALLPTFGARNYETHRVATTGEWEKLTQDKDFQDNSKIRMIEVMLPVFDAPQNLVKQAQLTAATNAKQ train_WT_idx003941 train +nad+ CC(=O)C(=O)[O-] MSEITLGKYLFERLKQVNVNTIFGLPGDFNLSLLDKIYEVDGLRWAGNANELNAAYAADGYARIKGLSVLVTTFGVGELSALNGIAGSYAEHVGVLHVVGVPSISAQAKQLLLHHTLGNGDFTVFHRMSANISETTSMITDIATAPSEIDRLIRTTFITQRPSYLGLPANLVDLKVPGSLLEKPIDLSLKPNDPEAEKEVIDTVLELIQNSKNPVILSDACASRHNVKKETQKLIDLTQFPAFVTPLGKGSIDEQHPRYGGVYVGTLSKQDVKQAVESADLILSVGALLSDFNTGSFSYSYKTKNVVEFHSDYVKVKNATFLGVQMKFALQNLLKVIPDVVKGYKSVPVPTKTPANKGVPASTPLKQEWLWNELSKFLQEGDVIISETGTSAFGINQTIFPKDAYGISQVLWGSIGFTTGATLGAAFAAEEIDPNKRVILFIGDGSLQLTVQEISTMIRWGLKPYLFVLNNDGYTIEKLIHGPHAEYNEIQTWDHLALLPAFGAKKYENHKIATTGEWDALTTDSEFQKNSVIRLIELKLPVFDAPESLIKQAQLTAATNAKQ train_WT_idx003942 train +glutaral N[C@@H](CC(=O)O)C(=O)O MSSDSDRQCPVDGDIDQQEMIPSKKNAVLVDGVVLNGPTTDAKAGEKFVEEACRLIMEEVVLKATDVNEKVCEWRPPEQLKQLLDLEMRDSGEPPHKLLELCRDVIHYSVKTNHPRFFNQLYAGLDYYSLVARFMTEALNPSVYTYEVSPVFLLVEEAVLKKMIEFIGWKEGDGIFNPGGSVSNMYAMNLARYKYCPDIKEKGLSGSPRLILFTSAECHYSMKKAASFLGIGTENVCFVETDGRGKMIPEELEKQVWQARKEGAAPFLVCATSGTTVLGAFDPLDEIADICERHSLWLHVDASWGGSALMSRKHRKLLHGIHRADSVAWNPHKMLMAGIQCCALLVKDKSDLLKKCYSAKASYLFQQDKFYDVSYDTGDKSIQCSRRPDAFKFWMTWKALGTLGLEERVNRALALSRYLVDEIKKREGFKLLMEPEYANICFWYIPPSLREMEEGPEFWAKLNLVAPAIKERMMKKGSLMLGYQPHRGKVNFFRQVVISPQVSREDMDFLLDEIDLLGKDM train_WT_idx003943 train +2,5-dioxopentanoate N[C@@H](CC(=O)O)C(=O)O MIRTMLQGKLHRVKVTHADLHYEGSCAIDQDFLDAAGILENEAIDIWNVTNGKRFSTYAIAAERGSRIISVNGAAAHCASVGDIVIIASFVTMPDEEARTWRPNVAYFEGDNEMKRTAKAIPVQVA train_WT_idx003944 train +2,5-dioxopentanoate O=C(O)CC(=O)C(=O)O MVDFNKVLDLHELHTGVLDIQADIDVKKPSDLAEAYTPGVAELSKLIQSDPEAKRKYTMSGKLVAVVTDGTAVLGLGNMGPAGGLPIVEGKALLYKELAGVDAIPIAVEQIGAEKIIETIKNISQSFAGIHLEDISAPQCFEIEERLSKNLNIPVYHDDQAGTAIVVLAGLMNAAKLVNKKLEDLKIVINGVGAAGVATGRLFAEVGIKNVTLIDIEGKVNDKVKSYNRYQLELAKRFNRVAGTTLDEVIDGQDVFIGLSDAKVLTGTQVERMAKDAIIFALANPVPEILPEEALKHGAAVVATGSNQWPNQVNNVLVFPGLFKGLLSANVQHVDYKLQANIATAIADVIKNPDRNHIVPGVFDAGVVESVTKAVKDSAK train_WT_idx003945 train +nadp+ Cc1ncc(COP(=O)(O)O)c(C=O)c1O MAGQTIIVSGLNPAAILQSTIGGGASPTAAAAENGTRKVIPLSRDALQDFMLSIITQKLQDEKQPFYVLDLGEVVSLMDQWKSSLPNIRPFYAVKCNPEPSFLSILSAMGSNFDCASRAEIEYVLALGISPDRIVFANPCKPESDIIFAAKVGVNLTTYDSEDEVYKIRKHHPKSELLPRIKPMFDGNARCPMGPKYGALPEEVEPLLRAAQAARLTVSGVSFHIGSGDADSNAYLGAIAAAKEVFETAAKLGMSKMTVLDVGGGFTSGHQFTTAAVAVKSALKQHFDDEPELTIIAEPGRFFAETAFTLATTVIGKRVRGELREYWINDGLYGSMNCVLYDHATVNATPLAVLSNRTNVTCGGSKTFPTTVFGPTCDALDTVLRDYQLPELQVNDWLVFPNMGAYTKAAGSNFNGFNTSTIVTHLAYTYPS train_WT_idx003947 train +nadp+ NCCCC[C@H](N)C(=O)O MAGQTIIVSGLNPAAILQSTIGGGASPTAAAAENGTRKVIPLSRDALQDFMLSIITQKLQDEKQPFYVLDLGEVVSLMDQWKSSLPNIRPFYAVKCNPEPSFLSILSAMGSNFDCASRAEIEYVLALGISPDRIVFANPCKPESDIIFAAKVGVNLTTYDSEDEVYKIRKHHPKSELLPRIKPMFDGNARCPMGPKYGALPEEVEPLLRAAQAARLTVSGVSFHIGSGDADSNAYLGAIAAAKEVFETAAKLGMSKMTVLDVGGGFTSGHQFTTAAVAVKSALKQHFDDEPELTIIAEPGRFFAETAFTLATTVIGKRVRGELREYWINDGLYGSMNCVLYDHATVNATPLAVLSNRTNVTCGGSKTFPTTVFGPTCDALDTVLRDYQLPELQVNDWLVFPNMGAYTKAAGSNFNGFNTSTIVTHLAYTYPS train_WT_idx003948 train +nadp+ NCCC[C@H](N)C(=O)O MGDHDVALCHVSRYNHANYWAFVPLPTVSDDTGCDSLHHDSASERIRMAPPASASKAGAAEERLHPYERRLLDQYQIHLQPANRNPLSRADSAAGREETAQTPAQVQMVPVVAVADSTSDQHASVASSQDLVDLFFLEGSQAVDGLCFSPYPIYGWRTAEERRAAVCEVFKTYNVVTRLPASPAALAAAQRRYSRHRHSAIAPINKSAIETREQYWRRLSNLYTQKGVKDAASAADAAATTATNGAVPAAPAYEPEDPFYIIDLGRVVEQMARWRHELPMVRPYFAVKSNPQPAVLEVLSALGAGFDCASKEEIHMVLGRQLVASPDDIIFANPCKQLGDLREAQACGVTYVTVDNPLEMEKISRLMPSAHAIIRIKTNDSKAQCSFSTKFGAPLEDVEGLLEAARQFNVTVCGVSFHVGSGNDDQSAYVSAVRDAYQVFQQAVQYGFKCTILDIGGGFPGTEVVEGSGNTSFEAIARTIRPVLAELFGGGDVTIISEPGRYFTAASHALLMNVFASRTLRLSDVEVSRQAFQSVVSMDEPEEYQYYVNDGLYHSFNCILFDHAHPTLLLLNDGDGADGVESGTEAAAVCSEEEGETSLSGPLANDPLFMSAWDRRRSFARRPLRITTIFGPTCDSMDCILKKQPFPEMKLGDWLLVPDMGSYTTAAAGFFNGFATRRLEWVSSVDLCARPRPVYTREGNTLRCVSE train_WT_idx003949 train +nad+ NCCC[C@H](N)C(=O)O MDIVVNDDLSCRFLEGFNTRDALCKKISMNTCDEGDPFFVADLGDIVRKHETWKKCLPRVTPFYAVKCNDDWRVLGTLAALGTGFDCASNTEIQRVRGIGVPPEKIIYANPCKQISHIRYARDSGVDVMTFDCVDELEKVAKTHPKAKMVLRISTDDSLARCRLSVKFGAKVEDCRFILEQAKKLNIDVTGVSFHVGSGSTDASTFAQAISDSRFVFDMGTELGFNMHILDIGGGFPGTRDAPLKFEEIAGVINNALEKHFPPDLKLTIVAEPGRYYVASAFTLAVNVIAKKVTPGVQTDVGAHAESNAQSFMYYVNDGVYGSFNCILYDHAVVRPLPQREPIPNEKLYPSSVWGPTCDGLDQIVERYYLPEMQVGEWLLFEDMGAYTVVGTSSFNGFQSPTIYYVVSGLPDHVVRELKSQKS train_WT_idx003950 train +nad+ NCCC[C@H](N)C(=O)O MSVLTRASLVEYNLLPIGKGADISKVIVDAYAKSGREAVCVLNVSEIERHYNIWKTHLPEVQVRYAVKCNMHPLLLRSLHLLGAGFDCASPAEVRAALSAGCPPSKIIYANPQKPKRSIEEAFRLNCNTFTFDSEHELLSMLESTPPGKVGRFVLRLLPPDESSSICRFGVKFGASPSECYRLIRLCKHLGANLVGFSFHVGSGCGSVDSFRLAVQYMGEAAKFAKEQGFTLTVLNIGGGYMSKGAERHYDEPNRHAHITPPSFEEIASALREEINRIKVYFTNKSEDLEIMAEPGRFFAGDIMTLGTRIYGRRIIFDKIEDNSCLTEKEIMESGKASINEVKYYVGDGVYGYYNAILFDHVVPHLRFTDKHGNRKELSGAHAGSSLNTSSIFGPTCDSLDCILKERKLPLLDVGDWVITDAFGAYTYAAATEFNGIPHVSVVCCIEE train_WT_idx003951 train +nadp+ NCCC[C@H](N)C(=O)O MRKEPYDFPLDDYISREEFNKIKKFSRDKETPFLIVDLQKIERSYDELVEHMPFAKIHYAVKANPLDKVVLALKRKGSNFDVATIYELDQLIRLGVEPERISYGNTIKKEKDIAYAYDNGVRLFVTDSESDLKKLARRAPGSRVFFRILTESDGADWPLSRKFGSHPDLIYKLILKAEKLGLEPYGLSFHVGSQQRDIGQWDNAIAKCKYLFEAVAEKGIHLKMINLGGGFPAKYQSQAHDLETYAHEIRRFLHEDFGEELPEILIEPGRSLVADAGIIVSEVIMIAKKARFNQYKWVYLDIGKFGGLIETLDECIKYPIFCDKKGCAEEVILAGPTCDSMDILYEHHKYSFPHTMRDGNRVYIFTTGAYTQSYSSICFNGFPPLKAYVI train_WT_idx003952 train +nadp+ NCCC[C@H](N)C(=O)O MSIKVEDYFAPETFQRMKAFADKQETPFVVIDKQTIADAYDQLTDCFPFARIYYAVKANPATEITELLRDKGSNFDIASIYELDKVMKTGVGPERISYGNTIKKSKDIRYFYEKGVRLFATDSEADLRNIAKAAPGAKVYVRILTEGSTTADWPLSRKFGCQTDMAMDLLILARQLGLEPYGISFHVGSQQRDISVWDAAIAKVKVIFERLKEEDGIVLKMINMGGGFPANYITKTNDLETYAEEIIRFLKEDFGDDLPEIILEPGRSLIANAGILVSEVVLVARKSRTAVERWVYADVGKFSGLIETMDESIKFPIWTEKQGEMEEVVIAGPTCDSADIMYEHYKYGLPLNLASGDRLYWLSTGAYTTSYSAVEFNGFPPLKAFYL train_WT_idx003953 train +nadp+ NCCC[C@H](N)C(=O)O MMEYWIRRALEVVKTPFLLFDLSVVEKKYLEMKAALKKADIYYAVKANSHPRIISLLARLGSNFDVASKGEIEKLLALGVDGKRMSFGNTIKREEDIAFAYKNGIRLFAVDSEMEVEKVAINAPGSFVFVRVETDGADADWPLSRKFGTNPEHALQLLSYASKMKLIPAGLSFHVGSQNLNPESWKKAIEIAGRVFKKAMRSGLNLFLLNVGGGFPVQHTKPIPSMEEIGKAIEEAIDENLWFVHNLKVIAEPGRYMVGEAGWLVTKVLLKSERSGEKWVYIDAGVFHGLAETIQNFEYEIRVLGKEREELEEYHLAGPTCDSVDVIYDRIFLPKSITLNDLVCFINAGAYTVEYNTRFNGIEPPKMVFIEELTEISIEEKIKTRVLD train_WT_idx003955 train +nad+ NCCC[C@H](N)C(=O)O MTKVVNYGEVQYGFAKRYFEEFLSERKGRIEKLLKPEKTPVLLMDIQGVKKKYLEVKYHFPEFNVYYAVKANDDESVIRALVEVGAGFEVASSQELEKVLRLGGKIEKVISSNPVKPPEFIEFAYQKGVRTFAVDSITEVKKIKDIAPRSKVYVRIAVPNEGSDWPLSRKFGVSVEEAVEILEYANDLGLVPYGITFHVGSQCNNLRNWFIAVKLSAQLWEKARAKGLKLQMLNMGGGIPVRYNYEALSVEDIAYYVKGLMRKYFPVQPYELQIEPGRGIVGDQGIMVTKVIGKAKRGSENWLYIDTGVFNGLAEALGGIRYPFFLEREGELKEWTIGGVSCDSMDVVAKNVYLPEPEVGDYLYILSAGAYTTVYASNFNGFPKPEVVPF train_WT_idx003956 train +nad+ NCCCC[C@H](N)C(=O)O MDIVVNDDLSCRFLEGFNTRDALCKKISMNTCDEGDPFFVADLGDIVRKHETWKKCLPRVTPFYAVKCNDDWRVLGTLAALGTGFDCASNTEIQRVRGIGVPPEKIIYANPCKQISHIRYARDSGVDVMTFDCVDELEKVAKTHPKAKMVLRISTDDSLARCRLSVKFGAKVEDCRFILEQAKKLNIDVTGVSFHVGSGSTDASTFAQAISDSRFVFDMGTELGFNMHILDIGGGFPGTRDAPLKFEEIAGVINNALEKHFPPDLKLTIVAEPGRYYVASAFTLAVNVIAKKVTPGVQTDVGAHAESNAQSFMYYVNDGVYGSFNCILYDHAVVRPLPQREPIPNEKLYPSSVWGPTCDGLDQIVERYYLPEMQVGEWLLFEDMGAYTVVGTSSFNGFQSPTIYYVVSGLPDHVVRELKSQKS train_WT_idx003957 train +nad+ Cc1ncc(COP(=O)(O)O)c(C=O)c1O MSSFTKDEFDCHILDEGFTAKDILDQKINEVSSSDDKDAFYVADLGDILKKHLRWLKALPRVTPFYAVKCNDSRAIVSTLAAIGTGFDCASKTEIQLVQGLGVPAERVIYANPCKQVSQIKYAASNGVQMMTFDSEIELMKVARAHPKAKLVLRIATDDSKAVCRLSVKFGATLKTSRLLLERAKELNIDVIGVSFHVGSGCTDPETFVQAVSDARCVFDMATEVGFSMHLLDIGGGFPGSEDTKLKFEEITSVINPALDKYFPSDSGVRIIAEPGRYYVASAFTLAVNIIAKKTVWKEQPGSDDEDESNEQTFMYYVNDGVYGSFNCILYDHAHVKALLQKRPKPDEKYYSSSIWGPTCDGLDRIVERCNLPEMHVGDWMLFENMGAYTVAAASTFNGFQRPNIYYVMSRPMWQLMKQIQSHGFPPEVEEQDDGTLPMSCAQESGMDRHPAACASARINV train_WT_idx003958 train +nad+ NCCCC[C@H](N)C(=O)O MGDHDVALCHVSRYNHANYWAFVPLPTVSDDTGCDSLHHDSASERIRMAPPASASKAGAAEERLHPYERRLLDQYQIHLQPANRNPLSRADSAAGREETAQTPAQVQMVPVVAVADSTSDQHASVASSQDLVDLFFLEGSQAVDGLCFSPYPIYGWRTAEERRAAVCEVFKTYNVVTRLPASPAALAAAQRRYSRHRHSAIAPINKSAIETREQYWRRLSNLYTQKGVKDAASAADAAATTATNGAVPAAPAYEPEDPFYIIDLGRVVEQMARWRHELPMVRPYFAVKSNPQPAVLEVLSALGAGFDCASKEEIHMVLGRQLVASPDDIIFANPCKQLGDLREAQACGVTYVTVDNPLEMEKISRLMPSAHAIIRIKTNDSKAQCSFSTKFGAPLEDVEGLLEAARQFNVTVCGVSFHVGSGNDDQSAYVSAVRDAYQVFQQAVQYGFKCTILDIGGGFPGTEVVEGSGNTSFEAIARTIRPVLAELFGGGDVTIISEPGRYFTAASHALLMNVFASRTLRLSDVEVSRQAFQSVVSMDEPEEYQYYVNDGLYHSFNCILFDHAHPTLLLLNDGDGADGVESGTEAAAVCSEEEGETSLSGPLANDPLFMSAWDRRRSFARRPLRITTIFGPTCDSMDCILKKQPFPEMKLGDWLLVPDMGSYTTAAAGFFNGFATRRLEWVSSVDLCARPRPVYTREGNTLRCVSE train_WT_idx003959 train +formaldehyde N=C(N)NCCC[C@H](N)C(=O)O MSSFTKDEFDCHILDEGFTAKDILDQKINEVSSSDDKDAFYVADLGDILKKHLRWLKALPRVTPFYAVKCNDSRAIVSTLAAIGTGFDCASKTEIQLVQGLGVPAERVIYANPCKQVSQIKYAASNGVQMMTFDSEIELMKVARAHPKAKLVLRIATDDSKAVCRLSVKFGATLKTSRLLLERAKELNIDVIGVSFHVGSGCTDPETFVQAVSDARCVFDMATEVGFSMHLLDIGGGFPGSEDTKLKFEEITSVINPALDKYFPSDSGVRIIAEPGRYYVASAFTLAVNIIAKKTVWKEQPGSDDEDESNEQTFMYYVNDGVYGSFNCILYDHAHVKALLQKRPKPDEKYYSSSIWGPTCDGLDRIVERCNLPEMHVGDWMLFENMGAYTVAAASTFNGFQRPNIYYVMSRPMWQLMKQIQSHGFPPEVEEQDDGTLPMSCAQESGMDRHPAACASARINV train_WT_idx003960 train +acetaldehyde N=C(N)NCCC[C@H](N)C(=O)O MGDHDVALCHVSRYNHANYWAFVPLPTVSDDTGCDSLHHDSASERIRMAPPASASKAGAAEERLHPYERRLLDQYQIHLQPANRNPLSRADSAAGREETAQTPAQVQMVPVVAVADSTSDQHASVASSQDLVDLFFLEGSQAVDGLCFSPYPIYGWRTAEERRAAVCEVFKTYNVVTRLPASPAALAAAQRRYSRHRHSAIAPINKSAIETREQYWRRLSNLYTQKGVKDAASAADAAATTATNGAVPAAPAYEPEDPFYIIDLGRVVEQMARWRHELPMVRPYFAVKSNPQPAVLEVLSALGAGFDCASKEEIHMVLGRQLVASPDDIIFANPCKQLGDLREAQACGVTYVTVDNPLEMEKISRLMPSAHAIIRIKTNDSKAQCSFSTKFGAPLEDVEGLLEAARQFNVTVCGVSFHVGSGNDDQSAYVSAVRDAYQVFQQAVQYGFKCTILDIGGGFPGTEVVEGSGNTSFEAIARTIRPVLAELFGGGDVTIISEPGRYFTAASHALLMNVFASRTLRLSDVEVSRQAFQSVVSMDEPEEYQYYVNDGLYHSFNCILFDHAHPTLLLLNDGDGADGVESGTEAAAVCSEEEGETSLSGPLANDPLFMSAWDRRRSFARRPLRITTIFGPTCDSMDCILKKQPFPEMKLGDWLLVPDMGSYTTAAAGFFNGFATRRLEWVSSVDLCARPRPVYTREGNTLRCVSE train_WT_idx003961 train +acetaldehyde NCCCC[C@H](N)C(=O)O MRKEPYDFPLDDYISREEFNKIKKFSRDKETPFLIVDLQKIERSYDELVEHMPFAKIHYAVKANPLDKVVLALKRKGSNFDVATIYELDQLIRLGVEPERISYGNTIKKEKDIAYAYDNGVRLFVTDSESDLKKLARRAPGSRVFFRILTESDGADWPLSRKFGSHPDLIYKLILKAEKLGLEPYGLSFHVGSQQRDIGQWDNAIAKCKYLFEAVAEKGIHLKMINLGGGFPAKYQSQAHDLETYAHEIRRFLHEDFGEELPEILIEPGRSLVADAGIIVSEVIMIAKKARFNQYKWVYLDIGKFGGLIETLDECIKYPIFCDKKGCAEEVILAGPTCDSMDILYEHHKYSFPHTMRDGNRVYIFTTGAYTQSYSSICFNGFPPLKAYVI train_WT_idx003963 train +acetaldehyde NCCCC[C@H](N)C(=O)O MSIKVEDYFAPETFQRMKAFADKQETPFVVIDKQTIADAYDQLTDCFPFARIYYAVKANPATEITELLRDKGSNFDIASIYELDKVMKTGVGPERISYGNTIKKSKDIRYFYEKGVRLFATDSEADLRNIAKAAPGAKVYVRILTEGSTTADWPLSRKFGCQTDMAMDLLILARQLGLEPYGISFHVGSQQRDISVWDAAIAKVKVIFERLKEEDGIVLKMINMGGGFPANYITKTNDLETYAEEIIRFLKEDFGDDLPEIILEPGRSLIANAGILVSEVVLVARKSRTAVERWVYADVGKFSGLIETMDESIKFPIWTEKQGEMEEVVIAGPTCDSADIMYEHYKYGLPLNLASGDRLYWLSTGAYTTSYSAVEFNGFPPLKAFYL train_WT_idx003964 train +acetaldehyde NCCCC[C@H](N)C(=O)O MATQRIRDFLAKHRSEGPCLIVDLDIIRENYLNFEKALPQSRIFYAIKANPAPEILNLLASLGSSFDAASVAEIEMALKAGATSDRISFGNTIKKERDIAQAYALGISLYAVDCVEEVEKIARAAPGVRVFCRVLTDGKGAEWPLSRKFGCVPAMAVDVLRRAHQLGLQAYGVSFHVGSQQTDLSAWDRALSDAATVFRHLEHEGISLKLVNMGGGFPTRYLKDVPTTQAYGTVVFDSLKKYFGNRIPETIIEPGRGMVGNAGVIRTEVVLISKKADNDNIRWVYLDVGKFNGLTETMDEAIRYPIETPHDDKAMEPCILAGPTCDSADVLYEKTPYLLPLSLTVGDELLIHGTGAYTATYASVAFNGFEPLPSYVI train_WT_idx003965 train +acetaldehyde Cc1ncc(COP(=O)(O)O)c(C=O)c1O MMEYWIRRALEVVKTPFLLFDLSVVEKKYLEMKAALKKADIYYAVKANSHPRIISLLARLGSNFDVASKGEIEKLLALGVDGKRMSFGNTIKREEDIAFAYKNGIRLFAVDSEMEVEKVAINAPGSFVFVRVETDGADADWPLSRKFGTNPEHALQLLSYASKMKLIPAGLSFHVGSQNLNPESWKKAIEIAGRVFKKAMRSGLNLFLLNVGGGFPVQHTKPIPSMEEIGKAIEEAIDENLWFVHNLKVIAEPGRYMVGEAGWLVTKVLLKSERSGEKWVYIDAGVFHGLAETIQNFEYEIRVLGKEREELEEYHLAGPTCDSVDVIYDRIFLPKSITLNDLVCFINAGAYTVEYNTRFNGIEPPKMVFIEELTEISIEEKIKTRVLD train_WT_idx003966 train +propanal NCCCC[C@H](N)C(=O)O MTKVVNYGEVQYGFAKRYFEEFLSERKGRIEKLLKPEKTPVLLMDIQGVKKKYLEVKYHFPEFNVYYAVKANDDESVIRALVEVGAGFEVASSQELEKVLRLGGKIEKVISSNPVKPPEFIEFAYQKGVRTFAVDSITEVKKIKDIAPRSKVYVRIAVPNEGSDWPLSRKFGVSVEEAVEILEYANDLGLVPYGITFHVGSQCNNLRNWFIAVKLSAQLWEKARAKGLKLQMLNMGGGIPVRYNYEALSVEDIAYYVKGLMRKYFPVQPYELQIEPGRGIVGDQGIMVTKVIGKAKRGSENWLYIDTGVFNGLAEALGGIRYPFFLEREGELKEWTIGGVSCDSMDVVAKNVYLPEPEVGDYLYILSAGAYTTVYASNFNGFPKPEVVPF train_WT_idx003967 train +propanal N=C(N)NCCC[C@H](N)C(=O)O MNSVVNNILKAHPHQTKSFYVSSPKIVEDLIDQWTILFPRVTPHYAVKCNNDEVLLKTMCDKNVNFDCASSSEIKKVIQIGVSPSRIIFAHTMKTIDDLIFAKDQGVDIATFDSSFELDKIHTYHPNCKMILRIRCDDPNATVQLGNKFGANEDEIRHLLEYAKQLDIEVIGISFHVGSGSRNPEAYYRAIKSSKEAFNEAISVGHKPYILDIGGGLHADIDEGELSTYMSDYINDAIKDFFPEDTVTIVAEPGRFFAEHYSVLATQVIGKRVRDGLYEYFFNESTYGGFSNVIFEKSVPTPQLLRDVPDDEEYVPSVLYGCTCDGVDVINHNVALPELHIGDWVYFPSWGAYTNVLTTSFNGFGEYDVYYI train_WT_idx003969 train +propanal N=C(N)NCCC[C@H](N)C(=O)O MSEREVLQKINSPEGKEDRIIGKHVFGNLYDIDAERLNDKEFLEKLVLEAVDIAHMKLVEIKAWSFGGKKGGVSVIALVEESHIALHTWNEYNYATLDVYTCGEDSDPQSAFAHIVNALNPKRYQMFYADRSSQ train_WT_idx003970 train +propanal N=C(N)NCCC[C@H](N)C(=O)O MAKNYGDVYHVEGWGEPYFAVNKDGHLCVRIYGRETLPGQEIDVLSVIEQATSADGTGKKLQFPMILRFPDVLRHRINSLHTAFANAIKYTQYGSVYQGVFPVKVNQHKDVVQDMVHFGYDHSYGLEAGSKPELLIAMSCLTKAKPGAYLVCNGYKDSAYVALALAARAMGLNVIIVLEMEEELDIVIEESSKLGVEPVIGVRAKLLTKIPGHFGSTAGKHGKFGLPAEKIYEVAKKLKALNKLHWLKLLHFHVGSMIPTTDIVFKAASEASDIYCALVKEYGVETMTTLDCGGGLGVDYDGTRSGSSDMSVAYGLEEYASSIVQAVRLKCDYHGVPHPVLCTESGRAMASYHSMIILEALSAIPEPKDDEDEATTEQLHGRIRDLSSKLQPTGLSMSSHAVHIKKHGIEMYKLGKKLSKSVTTDAHTIYNYHMNLSVFSLMPDYWGIQHLFPMMPVSRLDEKPTHKATLVDVTCDSDGKVDKFIRDTETMPLHPLDPKLGGYYVAVLLTGAYQEALSNKHNLFGGPSLVRVVGTGNGGAFNVEAALLGSTTEELIGTVSYDVKQDISSVIEERARENKVWEMVEKLVESGLHTMPYLADYKPPPMA train_WT_idx003971 train +propanal Cc1ncc(COP(=O)(O)O)c(C=O)c1O MQEVHDYGIKFWSNNEFKIEKGLVKVCHGKNPSLLEIVQSVRDKGYRGPLLVRFPHLVQKQIKSLFDAFSSAIKEYQYSGAFKAVFPLKVNQMPSFVFPLVQGAKGLNYGLEAGSKSELIIAMSYTNPKAPITVNGFKDKEMIELGFIAKSMQHEITLTIEGLNELKTIIAVAKQNEFLACPKIGIRIRLHSTGTGVWAKSGGINSKFGLSSTEVLEAMRLLEENDLLEHFHMIHFHIGSQISDISPLKKALREAGNLYAELRKMGAKNLNSVNIGGGLAVEYTQHKHHQDKNYTLEEFSADVVFLLREIVKNKQEIEPDIFIESGRYISANHAVLVAPVLELFSHEYNEKSLKIKENNNPPLIDEMLDLLANINEKNAIEYLHDSFDHTESLFTLFDLGYIDLIDRSNTEVLAHLIVKKAVQLLYVKDHNDILRIQEQVQERYLLNCSFFQSLPDYWGLRQNFPVMPLNKLDEKPTRSASLWDITCDSDGEIAFDSTKPLFLHDIDIDEEEYFLAFFLVGAYQEVLGMKHNLFTHPTEFSVVFDEKGDYEVEDICEAQTILDVLDDLDYDTKEIERLLKQKIEDNNQLDMEEKKEIMGRLYVMLSENGYLRTIS train_WT_idx003972 train +propanal O=C([O-])C(=O)[O-] MKKQNDIPQPIRGDKGATVKIPRNIERDRQNPDMLVPPETDHGTVSNMKFSFSDTHNRLEKGGYAREVTVRELPISENLASVNMRLKPGAIRELHWHKEAEWAYMIYGSARVTIVDEKGRSFIDDVGEGDLWYFPSGLPHSIQALEEGAEFLLVFDDGSFSENSTFQLTDWLAHTPKEVIAANFGVTKEEISNLPGKEKYIFENQLPGSLKDDIVEGPNGEVPYPFTYRLLEQEPIESEGGKVYIADSTNFKVSKTIASALVTVEPGAMRELHWHPNTHEWQYYISGKARMTVFASDGHARTFNYQAGDVGYVPFAMGHYVENIGDEPLVFLEIFKDDHYADVSLNQWLAMLPETFVQAHLDLGKDFTDVLSKEKHPVVKKKCSK train_WT_idx003973 train +propanal N[C@H](CCC[C@H](N)C(=O)O)C(=O)O MDYFNYQDDGQLWAEEVSLTSLAEQYGTPLYVYSRATLERHWHAFDRSVEGHPHLVCYAVKANSNLGVLNTLARLGSGFDIVSGGELERVLAAGGDPRKVVFSGVGKTEAEMRRALELNIKCFNVESEPELERLNRVAGELGVKAPISLRINPDVDAQTHPYISTGLRDNKFGIAFDRAPAVYQFAQSLANLNVQGIDCHIGSQLTAIEPFIDATDRLLALIDDLKEQGINIRHLDVGGGLGVVYRNELPPQPSEYAKALLGRLENHQDLELIFEPGRAIAANAGVLLTKVEFLKHTEHKNFAIIDAAMNDLMRPALYQAWQDIVPVQPRQGEAVTYDLVGPICETGDFLGKDRSLVLAENDLLAVRSAGAYGFVMSSNYNTRVRAAEVMVDGKQHYLVRQREELRSLWELEHILPE train_WT_idx003974 train +propanal N[C@@H](Cc1ccc(O)cc1)C(=O)O MKNEKLAKGEMNLNALFIGDKAENGQLYKDLLIDLVDEHLGWRQNYMPQDMPVISSQERTSESYEKTVNHMKDVLNEISSRMRTHSVPWHTAGRYWGHMNSETLMPSLLAYNFAMLWNGNNVAYESSPATSQMEEEVGHEFAHLMSYKNGWGHIVADGSLANLEGLWYARNIKSLPFAMKEVKPELVAGKSDWELLNMPTKEIMDLLESAEDEIDEIKAHSARSGKHLQAIGKWLVPQTKHYSWLKAADIIGIGLDQVIPVPVDHNYRMDINELEKIVRGLAEEQIPVLGVVGVVGSTEEGAVDSIDKIIALRDELMKDGIYYYVHVDAAYGGYGRAIFLDEDNNFIPYEDLQDVHEEYGVFKEKKEHISREVYDAYKAIELAESVTIDPHKMGYIPYSAGGIVIQDIRMRDVISYFATYVFEKGADIPALLGAYILEGSKAGATAASVWAAHHVLPLNVAGYGKLIGASIEGSHHFYNFLNDLTFKVGDKEIEVHTLTHPDFNMVDYVFKEKGNDDLVAMNKLNHDVYDYASYVKGNIYNNEFITSHTDFAIPDYGNSPLKFVNSLGFSDEEWNRAGKVTVLRAAVMTPYMNDKEEFDVYAPKIQAALQEKLEQIYDVK train_WT_idx003976 train +propanal N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O MKNEKLAKGEMNLNALFIGDKAENGQLYKDLLIDLVDEHLGWRQNYMPQDMPVISSQERTSESYEKTVNHMKDVLNEISSRMRTHSVPWHTAGRYWGHMNSETLMPSLLAYNFAMLWNGNNVAYESSPATSQMEEEVGHEFAHLMSYKNGWGHIVADGSLANLEGLWYARNIKSLPFAMKEVKPELVAGKSDWELLNMPTKEIMDLLESAEDEIDEIKAHSARSGKHLQAIGKWLVPQTKHYSWLKAADIIGIGLDQVIPVPVDHNYRMDINELEKIVRGLAEEQIPVLGVVGVVGSTEEGAVDSIDKIIALRDELMKDGIYYYVHVDAAYGGYGRAIFLDEDNNFIPYEDLQDVHEEYGVFKEKKEHISREVYDAYKAIELAESVTIDPHKMGYIPYSAGGIVIQDIRMRDVISYFATYVFEKGADIPALLGAYILEGSKAGATAASVWAAHHVLPLNVAGYGKLIGASIEGSHHFYNFLNDLTFKVGDKEIEVHTLTHPDFNMVDYVFKEKGNDDLVAMNKLNHDVYDYASYVKGNIYNNEFITSHTDFAIPDYGNSPLKFVNSLGFSDEEWNRAGKVTVLRAAVMTPYMNDKEEFDVYAPKIQAALQEKLEQIYDVK train_WT_idx003977 train +propanal Cc1ncc(COP(=O)(O)O)c(C=O)c1O MKDMDIKAVFIGDKAENGPVYKMLLNKMVDEHLGWRENYIPSDMPAISEGDKLTPDYLATRDHMIEVLDEVSQRLRAGSIPWHSAGRYWGQMNAETLMPALLAYNYAMLWNPNNVALESSMATSQMEAEVGQDFASLFNMADGWGHIAADGSIANLEGLWYARCIKSIPLAVKEVLPEKVKNMSEWALLNLSVEEILEMTESFTDEEMDEVKAASSRSGKNIQKLGKWLVPQTKHYSWMKALDICGVGLDQMVAIPVQEDYRMDINALEKTIRELADQKIPILGVVAVVGTTEEGQVDSVDKIIQLREKLKDEGIYFYLHVDAAYGGYARSLFLNEAGEFVPYASLAEFFEEHHVFHHYVTIDKEVYEGFRAISEADSVTIDPHKMGYVPYAAGGIVIKHKNMRNIISYFAPYVFEKSVKAPDMLGAYILEGSKAGATAAAVWTAHRVLPLNVTGYGQLIGASIEAAQRFREFLEQLHFTVKGKTIEVYPLNHPDFNMVNWVFKVQDCTDLNAINELNEKMFDRSSYMDGDVYGERFITSHTTFTQEDYGDSPIRFIERMGLSKEEWQKEQQITLLRAAIMTPYLNDDRIFNFYTKEIAKAMEKKLNEIIK train_WT_idx003978 train +p-(dimethylamino)cinnamaldehyde N[C@@H](Cc1ccc(O)cc1)C(=O)O MKDMDIKAVFIGDKAENGPVYKMLLNKMVDEHLGWRENYIPSDMPAISEGDKLTPDYLATRDHMIEVLDEVSQRLRAGSIPWHSAGRYWGQMNAETLMPALLAYNYAMLWNPNNVALESSMATSQMEAEVGQDFASLFNMADGWGHIAADGSIANLEGLWYARCIKSIPLAVKEVLPEKVKNMSEWALLNLSVEEILEMTESFTDEEMDEVKAASSRSGKNIQKLGKWLVPQTKHYSWMKALDICGVGLDQMVAIPVQEDYRMDINALEKTIRELADQKIPILGVVAVVGTTEEGQVDSVDKIIQLREKLKDEGIYFYLHVDAAYGGYARSLFLNEAGEFVPYASLAEFFEEHHVFHHYVTIDKEVYEGFRAISEADSVTIDPHKMGYVPYAAGGIVIKHKNMRNIISYFAPYVFEKSVKAPDMLGAYILEGSKAGATAAAVWTAHRVLPLNVTGYGQLIGASIEAAQRFREFLEQLHFTVKGKTIEVYPLNHPDFNMVNWVFKVQDCTDLNAINELNEKMFDRSSYMDGDVYGERFITSHTTFTQEDYGDSPIRFIERMGLSKEEWQKEQQITLLRAAIMTPYLNDDRIFNFYTKEIAKAMEKKLNEIIK train_WT_idx003979 train +phenylacetaldehyde N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O MDSREFRRRGKEMVDYIADYLDGIEGRPVYPDVEPGYLRALIPTTAPQEPETYEDIIRDIEKIIMPGVTHWHSPYFFAYFPTASSYPAMLADMLCGAIGCIGFSWAASPACTELETVMMDWLGKMLELPEAFLAGRAGEGGGVIQGSASEATLVALLAARTKMIRQLQAASPELTQAALMEKLVAYTSDQAHSSVERAGLIGGVKIKAIPSDGNYSMRAAALREALERDKAAGLIPFFVVVTLGTTSCCSFDNLLEVGPICNQEGVWLHIDAAYAGSAFICPEFRYLLNGVEFADSFNFNPHKWLLVNFDCSAMWVKKRTDLTEAFNMDPVYLRHSHQDSGLITDYRHWQIPLGRRFRSLKMWFVFRMYGVKGLQAYIRKHVKLSHEFESLVRQDPRFEICTEVILGLVCFRLKGSNQLNETLLQRINSAKKIHLVPCRLRDKFVLRFAVCSRTVESAHVQLAWEHIRDLASSVLRAEKE train_WT_idx003980 train +propanal N[C@@H](Cc1ccccc1)C(=O)O MSENLQLSAEEMRQLGYQAVDLIIDHMNHLKSKPVSETIDSDILRNKLTESIPENGSDPKELLHFLNRNVFNQITHVDHPHFLAFVPGPNNYVGVVADFLASGFNVFPTAWIAGAGAEQIELTTINWLKSMLGFPDSAEGLFVSGGSMANLTALTVARQAKLNNDIENAVVYFSDQTHFSVDRALKVLGFKHHQICRIETDEHLRISVSALKKQIKEDRTKGKKPFCVIANAGTTNCGAVDSLNELADLCNDEDVWLHADGSYGAPAILSEKGSAMLQGIHRADSLTLDPHKWLFQPYDVGCVLIRNSQYLSKTFRMMPEYIKDSETNVEGEINFGECGIELSRRFRALKVWLSFKVFGVAAFRQAIDHGIMLAEQVEAFLGKAKDWEVVTPAQLGIVTFRYIPSELASTDTINEINKKLVKEITHRGFAMLSTTELKEKVVIRLCSINPRTTTEEMLQIMMKIKALAEEVSISYPCVAE train_WT_idx003981 train +nad+ N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MSENLQLSAEEMRQLGYQAVDLIIDHMNHLKSKPVSETIDSDILRNKLTESIPENGSDPKELLHFLNRNVFNQITHVDHPHFLAFVPGPNNYVGVVADFLASGFNVFPTAWIAGAGAEQIELTTINWLKSMLGFPDSAEGLFVSGGSMANLTALTVARQAKLNNDIENAVVYFSDQTHFSVDRALKVLGFKHHQICRIETDEHLRISVSALKKQIKEDRTKGKKPFCVIANAGTTNCGAVDSLNELADLCNDEDVWLHADGSYGAPAILSEKGSAMLQGIHRADSLTLDPHKWLFQPYDVGCVLIRNSQYLSKTFRMMPEYIKDSETNVEGEINFGECGIELSRRFRALKVWLSFKVFGVAAFRQAIDHGIMLAEQVEAFLGKAKDWEVVTPAQLGIVTFRYIPSELASTDTINEINKKLVKEITHRGFAMLSTTELKEKVVIRLCSINPRTTTEEMLQIMMKIKALAEEVSISYPCVAE train_WT_idx003982 train +nad+ N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O MNASEFRRRGKEMVDYMANYMEGIEGRQVYPDVEPGYLRPLIPAAAPQEPDTFEDIINDVEKIIMPGVTHWHSPYFFAYFPTASSYPAMLADMLCGAIGCIGFSWAASPACTELETVMMDWLGKMLELPKAFLNEKAGEGGGVIQGSASEATLVALLAARTKVIHRLQAASPELTQAAIMEKLVAYSSDQAHSSVERAGLIGGVKLKAIPSDGNFAMRASALQEALERDKAAGLIPFFMVATLGTTTCCSFDNLLEVGPICNKEDIWLHVDAAYAGSAFICPEFRHLLNGVEFADSFNFNPHKWLLVNFDCSAMWVKKRTDLTGAFRLDPTYLKHSHQDSGLITDYRHWQIPLGRRFRSLKMWFVFRMYGVKGLQAYIRKHVQLSHEFESLVRQDPRFEICVEVILGLVCFRLKGSNKVNEALLQRINSAKKIHLVPCHLRDKFVLRFAICSRTVESAHVQRAWEHIKELAADVLRAERE train_WT_idx003983 train +nad+ C=C(OP(=O)(O)O)C(=O)O MFWLRGGAQSCRGGETEDRMQRGMWGVGLARRRLSTSLSALPAAARDFVEEAVRLCRPREVLLCDGSEEEGKELLRGLQDDGVLHPLPKYDNCWLARTDPRDVARVESKTVLVTPEQSDAVPPPPPSGGPPQLGNWMSPNAFQAAVQERFPGCMAGRPLYVIPFSMGPPTSPLAKLGVQVTDSPYVVLSMRIMTRVGPAVLQRLDDDFVRCLHSVGRPLPLTEPLVSSWPCDRSPVLVAHIPSERRIVSFGSGYGGNSLLGKKCFALRIASRMAQQQGWLAEHMLILGVTSPSGEKRYMAAAFPSACGKTNLAMMTPSLPGWRIHCVGDDIAWMKFDDEGRLRAINPERGFFGVAPGTSSRTNPNAMATIARNTIFTNVGLRSDGGVYWDGLDEPTEPGVTYTSWLGKPWKHGDPEPCAHPNSRFCAPADQCPIMDPRWDDPEGVPIDAIIFGGRRPRGVPLVVEAFGWRHGVFMGSAMRSEATAAAEHKGGRLMHDPFAMRPFFGYNAGRYLEHWLSTGLRSNARLPRLFHVNWFLRDNEGRFVWPGFGHNARVLAWIFGRIQGRDTARPTPIGWVPKEGDLDLGGLPGVDYSQLFPMEKGFWEEECRQLREYYGENFGADLPRDVMAELEGLEERVRKM train_WT_idx003984 train +nad+ O=C=O MFWLRGGAQSCRGGETEDRMQRGMWGVGLARRRLSTSLSALPAAARDFVEEAVRLCRPREVLLCDGSEEEGKELLRGLQDDGVLHPLPKYDNCWLARTDPRDVARVESKTVLVTPEQSDAVPPPPPSGGPPQLGNWMSPNAFQAAVQERFPGCMAGRPLYVIPFSMGPPTSPLAKLGVQVTDSPYVVLSMRIMTRVGPAVLQRLDDDFVRCLHSVGRPLPLTEPLVSSWPCDRSPVLVAHIPSERRIVSFGSGYGGNSLLGKKCFALRIASRMAQQQGWLAEHMLILGVTSPSGEKRYMAAAFPSACGKTNLAMMTPSLPGWRIHCVGDDIAWMKFDDEGRLRAINPERGFFGVAPGTSSRTNPNAMATIARNTIFTNVGLRSDGGVYWDGLDEPTEPGVTYTSWLGKPWKHGDPEPCAHPNSRFCAPADQCPIMDPRWDDPEGVPIDAIIFGGRRPRGVPLVVEAFGWRHGVFMGSAMRSEATAAAEHKGGRLMHDPFAMRPFFGYNAGRYLEHWLSTGLRSNARLPRLFHVNWFLRDNEGRFVWPGFGHNARVLAWIFGRIQGRDTARPTPIGWVPKEGDLDLGGLPGVDYSQLFPMEKGFWEEECRQLREYYGENFGADLPRDVMAELEGLEERVRKM train_WT_idx003986 train +nad+ C[C@@](O)(CCOP(=O)(O)OP(=O)(O)O)CC(=O)O MTVYTASVTAPVNIATLKYWGKRDTKLNLPTNSSISVTLSQDDLRTLTSAATAPEFERDTLWLNGEPHSIDNERTQNCLRDLRQLRKEMESKDASLPTLSQWKLHIVSENNFPTAAGLASSAAGFAALVSAIAKLYQLPQSTSEISRIARKGSGSACRSLFGGYVAWEMGKAEDGHDSMAVQIADSSDWPQMKACVLVVSDIKKDVSSTQGMQLTVATSELFKERIEHVVPKRFEVMRKAIVEKDFATFAKETMMDSNSFHATCLDSFPPIFYMNDTSKRIISWCHTINQFYGETIVAYTFDAGPNAVLYYLAENESKLFAFIYKLFGSVPGWDKKFTTEQLEAFNHQFESSNFTARELDLELQKDVARVILTQVGSGPQETNESLIDAKTGLPKE train_WT_idx003988 train +nad+ O=C(O)[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O MASELTYRGGAGAPGSASDGGEYSPKPSKPLSWLTRAARYAAAEHRPAFALAGMLLAAALFSLYAPSSDASSSAATTTTTTFSHLSSLPSSSAASLHESAGGKVPLGLRRRALRVLVTGGAGFVGSHLVDRLVERGDSVIVVDNFFTGRKDNVAHHLANPRFEVIRHDVVEPILLEVDQIYHLACPASPVHYKYNPIKTIKTNVVGTLNMLGLAKRIGAKFLLTSTSEVYGDPLQHPQVETYWGNVNPIGVRSCYDEGKRTAETLTMDYHRGANLEVRIARIFNTYGPRMCIDDGRVVSNFVAQALRKEPLTVYGDGKQTRSFQYVSDLVEGLMSLMEGEHIGPFNLGNPGEFTMLELAKVVQDTIDPNARIEFRPNTADDPHKRKPDITRAKELLGWEPKVPLREGLPLMVTDFRKRIFGDQEA train_WT_idx003989 train +nad+ CC(C)(COP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=N[C@@H](CS)C(=O)O MSLAGKKIVLGVSGGIAAYKTPELVRRLRDRGADVRVAMTEAAKAFITPLSLQAVSGYPVSDSLLDPAAEAAMGHIELGKWADLVILAPATADLIARVAAGMANDLVSTICLATPAPVAVLPAMNQQMYRAAATQHNLEVLASRGLLIWGPDSGSQACGDIGPGRMLDPLTIVDMAVAHFSPVNDLKHLNIMITAGPTREPLDPVRYISNHSSGKMGFAIAAAAARRGANVTLVSGPVSLPTPPFVKRVDVMTALEMEAAVNASVQQQNIFIGCAAVADYRAATVAPEKIKKQATQGDELTIKMVKNPDIVAGVAALKDHRPYVVGFAAETNNVEEYARQKRIRKNLDLICANDVSQPTQGFNSDNNALHLFWQDGDKVLPLERKELLGQLLLDEIVTRYDEKNRR train_WT_idx003990 train +nad+ O=C(COP(=O)(O)O)[C@H](O)[C@H](O)COP(=O)(O)O MSMKTLPKERRFETFSYLPPLSDRQIAAQIEYMIEQGFHPLIEFNEHSNPEEFYWTMWKLPLFDCKSPQQVLDEVRECRSEYGDCYIRVAGFDNIKQCQTVSFIVHRPGRY train_WT_idx003991 train +nad+ O=C(COP(=O)(O)O)[C@H](O)[C@H](O)COP(=O)(O)O MPKTQSAAGYKAGVKDYKLTYYTPDYTPKDTDLLAAFRFSPQPGVPADEAGAAIAAESSTGTWTTVWTDLLTDMDRYKGKCYHIEPVQGEENSYFAFIAYPLDLFEEGSVTNILTSIVGNVFGFKAIRSLRLEDIRFPVALVKTFQGPPHGIQVERDLLNKYGRPMLGCTIKPKLGLSAKNYGRAVYECLRGGLDFTKDDENINSQPFQRWRDRFLFVADAIHKSQAETGEIKGHYLNVTAPTCEEMMKRAEFAKELGMPIIMHDFLTAGFTANTTLAKWCRDNGVLLHIHRAMHAVIDRQRNHGIHFRVLAKCLRLSGGDHLHSGTVVGKLEGDKASTLGFVDLMREDHIEADRSRGVFFTQDWASMPGVLPVASGGIHVWHMPALVEIFGDDSVLQFGGGTLGHPWGNAPGATANRVALEACVQARNEGRDLYREGGDILREAGKWSPELAAALDLWKEIKFEFETMDKL train_WT_idx003992 train +nad+ O=C(COP(=O)(O)O)[C@H](O)[C@H](O)COP(=O)(O)O MKTLPKERRYETLSYLPPLTDQQIAKQVEFLLDQGFIPGVEFEEDPQPETHFWTMWKLPFFGGATANEVLAEVRECRSENPNCYIRVIGFDNIKQCQTVSFIVHKPNQNQGRY train_WT_idx003993 train +nad+ O=C(COP(=O)(O)O)[C@H](O)[C@H](O)COP(=O)(O)O MVQAKAGFKAGVQDYRLTYYTPDYTPKDTDLLACFRMTPQPGVPAEEAAAAVAAESSTGTWTTVWTDNLTDLDRYKGRCYDLEAVPNEDNQYFAFIAYPLDLFEEGSVTNVLTSLVGNVFGFKALRALRLEDIRFPVALIKTFQGPPHGITVERDKLNKYGRPLLGCTIKPKLGLSAKNYGRAVYECLRGGLDFTKDDENINSQPFMRWRDRFLFVQEAIEKAQAETNEMKGHYLNVTAGTCEEMMKRAEFAKEIGTPIIMHDFFTGGFTANTTLARWCRDNGILLHIHRAMHAVVDRQKNHGIHFRVLAKCLRLSGGDHLHSGTVVGKLEGERGITMGFVDLMREDYVEEDRSRGIFFTQDYASMPGTMPVASGGIHVWHMPALVEIFGDDSCLQFGGGTLGHPWGNAPGATANRVALEACVQARNEGRNLAREGNDVIREACRWSPELAAACELWKEIKFEFEAMDTL train_WT_idx003994 train +nad+ O=C=O MKTLPKERRYETLSYLPPLTDQQIAKQVEFLLDQGFIPGVEFEEDPQPETHFWTMWKLPFFGGATANEVLAEVRECRSENPNCYIRVIGFDNIKQCQTVSFIVHKPNQNQGRY train_WT_idx003995 train +nad+ O=C=O MVQAKAGFKAGVQDYRLTYYTPDYTPKDTDLLACFRMTPQPGVPAEEAAAAVAAESSTGTWTTVWTDNLTDLDRYKGRCYDLEAVPNEDNQYFAFIAYPLDLFEEGSVTNVLTSLVGNVFGFKALRALRLEDIRFPVALIKTFQGPPHGITVERDKLNKYGRPLLGCTIKPKLGLSAKNYGRAVYECLRGGLDFTKDDENINSQPFMRWRDRFLFVQEAIEKAQAETNEMKGHYLNVTAGTCEEMMKRAEFAKEIGTPIIMHDFFTGGFTANTTLARWCRDNGILLHIHRAMHAVVDRQKNHGIHFRVLAKCLRLSGGDHLHSGTVVGKLEGERGITMGFVDLMREDYVEEDRSRGIFFTQDYASMPGTMPVASGGIHVWHMPALVEIFGDDSCLQFGGGTLGHPWGNAPGATANRVALEACVQARNEGRNLAREGNDVIREACRWSPELAAACELWKEIKFEFEAMDTL train_WT_idx003996 train +nad+ O=C(COP(=O)(O)O)[C@H](O)[C@H](O)COP(=O)(O)O MRITQGCFSFLPDLTDEQISAQVDYCLGRGWAVSLEHTDDPHPRNTYWEMWGMPMFDLRDPKGVMIELDECRKAWPGRYIRINAFDSTRGFETVTMSFIVNRPEVEPSLRMERTEVDGRSIRYTHSIVR train_WT_idx003997 train +nad+ O=C(COP(=O)(O)O)[C@H](O)[C@H](O)COP(=O)(O)O MDTKTTEIKGKERYKAGVLKYAQMGYWDGDYVPKDTDVLALFRITPQEGVDPVEAAAAVAGESSTATWTVVWTDRLTACDSYRAKAYRVEPVPGTPGQYFCYVAYDLILFEEGSIANLTASIIGNVFSFKPLKAARLEDMRFPVAYVKTYKGPPTGIVGERERLDKFGKPLLGATTKPKLGLSGKNYGRVVYEGLKGGLDFMKDDENINSQPFMHWRDRFLYVMEAVNLASAQTGEVKGHYLNITAGTMEEMYRRAEFAKSLGSVIVMVDLIIGYTAIQSISEWCRQNDMILHMHRAGHGTYTRQKNHGISFRVIAKWLRLAGVDHLHCGTAVGKLEGDPLTVQGYYNVCREPFNTVDLPRGIFFEQDWADLRKVMPVASGGIHAGQMHQLLSLFGDDVVLQFGGGTIGHPMGIQAGATANRVALEAMVLARNEGRNIDVEGPEILRAAAKWCKPLEAALDTWGNITFNYTSTDTSDFVPTASVAM train_WT_idx003998 train +nad+ O=C(O)c1ccccc1NCC(=O)[C@H](O)[C@H](O)COP(=O)(O)O MRRLWEIVEAKKKDILEIDGENLIVQRRNHRFLEVLSGKERVKIIAEFKKASPSAGDINADASLEDFIRMYDELADAISILTEKHYFKGDPAFVRAARNLTCRPILAKDFYIDTVQVKLASSVGADAILIIARILTAEQIKEIYEAAEELGMDSLVEVHSREDLEKVFSVIRPKIIGINTRDLDTFEIKKNVLWELLPLVPDDTVVVAESGIKDPRELKDLRGKVNAVLVGTSIMKAENPRRFLEEMRAWSE train_WT_idx003999 train +citral O=C(O)c1ccccc1NCC(=O)[C@H](O)[C@H](O)COP(=O)(O)O MSPATVLDSILEGVRADVAAREASVSLSEIKAAAAAAPPPLDVMAALREPGIGVIAEVKRASPSAGALATIADPAKLAQAYQDGGARIVSVVTEQRRFQGSLDDLDAVRASVSIPVLRKDFVVQPYQIHEARAHGADMLLLIVAALEQSVLVSMLDRTESLGMTALVEVHTEQEADRALKAGAKVIGVNARDLMTLDVDRDCFARIAPGLPSSVIRIAESGVRGTADLLAYAGAGADAVLVGEGLVTSGDPRAAVADLVTAGTHPSCPKPAR train_WT_idx004000 train +citral O=C(O)c1ccccc1NCC(=O)[C@H](O)[C@H](O)COP(=O)(O)O MPRYLKGWLKDVVQLSLRRPSFRASRQRPIISLNERILEFNKRNITAIIAEYKRKSPSGLDVERDPIEYSKFMERYAVGLSILTEEKYFNGSYETLRKIASSVSIPILMKDFIVKESQIDDAYNLGADTVLLIVKILTERELESLLEYARSYGMEPLIEINDENDLDIALRIGARFIGINSRDLETLEINKENQRKLISMIPSNVVKVAESGISERNEIEELRKLGVNAFLIGSSLMRNPEKIKEFIL train_WT_idx004001 train +nad+ O=C(O)c1ccccc1NCC(=O)[C@H](O)[C@H](O)COP(=O)(O)O MMQTVLAKIVADKAIWVEARKQQQPLASFQNEVQPSTRHFYDALQGARTAFILECKKASPSKGVIRDDFDPARIAAIYKHYASAISVLTDEKYFQGSFNFLPIVSQIAPQPILCKDFIIDPYQIYLARYYQADACLLMLSVLDDDQYRQLAAVAHSLEMGVLTEVSNEEEQERAIALGAKVVGINNRDLRDLSIDLNRTRELAPKLGHNVTVISESGINTYAQVRELSHFANGFLIGSALMAHDDLHAAVRRVLLGENKVCGLTRGQDAKAAYDAGAIYGGLIFVATSPRCVNVEQAQEVMAAAPLQYVGVFRNHDIADVVDKAKVLSLAAVQLHGNEEQLYIDTLREALPAHVAIWKALSVGETLPAREFQHVDKYVLDNGQGGSGQRFDWSLLNGQSLGNVLLAGGLGADNCVEAAQTGCAGLDFNSAVESQPGIKDARLLASVFQTLRAY train_WT_idx004002 train +nad+ [Mn+2] MSPSKMNATVGSTSEVEQKIRQELALSDEVTTIRRNAPAAVLYEDGLKENKTVISSSGALIAYSGVKTGRSPKDKRIVEEPTSKDEIWWGPVNKPCSERTWSINRERAADYLRTRDHIYIVDAFAGWDPKYRIKVRVVCARAYHALFMTNMLIRPTEEELAHFGEPDFTVWNAGQFPANLHTQDMSSKSTIEINFKAMEMIILGTEYAGEMKKGIFTVMFYLMPVHHNVLTLHSSANQGIQNGDVTLFFGLSGTGKTTLSADPHRLLIGDDEHCWSDHGVFNIEGGCYAKCINLSAEKEPEIFDAIKFGSVLENVIYDEKSHVVDYDDSSITENTRCAYPIDYIPSAKIPCLADSHPKNIILLTCDASGVLPPVSKLTPEQVMYHFISGYTSKMAGTEQGVTEPEPTFSSCFGQPFLALHPIRYATMLATKMSQHKANAYLINTGWTGSSYVSGGKRCPLKYTRAILDSIHDGSLANETYETLPIFNLQVPTKVNGVPAELLNPAKNWSQGESKYRGAVTNLANLFVQNFKIYQDRATPDVLAAGPQFE train_WT_idx004003 train +nad+ O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSPSKMNATVGSTSEVEQKIRQELALSDEVTTIRRNAPAAVLYEDGLKENKTVISSSGALIAYSGVKTGRSPKDKRIVEEPTSKDEIWWGPVNKPCSERTWSINRERAADYLRTRDHIYIVDAFAGWDPKYRIKVRVVCARAYHALFMTNMLIRPTEEELAHFGEPDFTVWNAGQFPANLHTQDMSSKSTIEINFKAMEMIILGTEYAGEMKKGIFTVMFYLMPVHHNVLTLHSSANQGIQNGDVTLFFGLSGTGKTTLSADPHRLLIGDDEHCWSDHGVFNIEGGCYAKCINLSAEKEPEIFDAIKFGSVLENVIYDEKSHVVDYDDSSITENTRCAYPIDYIPSAKIPCLADSHPKNIILLTCDASGVLPPVSKLTPEQVMYHFISGYTSKMAGTEQGVTEPEPTFSSCFGQPFLALHPIRYATMLATKMSQHKANAYLINTGWTGSSYVSGGKRCPLKYTRAILDSIHDGSLANETYETLPIFNLQVPTKVNGVPAELLNPAKNWSQGESKYRGAVTNLANLFVQNFKIYQDRATPDVLAAGPQFE train_WT_idx004004 train +nad+ N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1 MSPSKMNATVGSTSEVEQKIRQELALSDEVTTIRRNAPAAVLYEDGLKENKTVISSSGALIAYSGVKTGRSPKDKRIVEEPTSKDEIWWGPVNKPCSERTWSINRERAADYLRTRDHIYIVDAFAGWDPKYRIKVRVVCARAYHALFMTNMLIRPTEEELAHFGEPDFTVWNAGQFPANLHTQDMSSKSTIEINFKAMEMIILGTEYAGEMKKGIFTVMFYLMPVHHNVLTLHSSANQGIQNGDVTLFFGLSGTGKTTLSADPHRLLIGDDEHCWSDHGVFNIEGGCYAKCINLSAEKEPEIFDAIKFGSVLENVIYDEKSHVVDYDDSSITENTRCAYPIDYIPSAKIPCLADSHPKNIILLTCDASGVLPPVSKLTPEQVMYHFISGYTSKMAGTEQGVTEPEPTFSSCFGQPFLALHPIRYATMLATKMSQHKANAYLINTGWTGSSYVSGGKRCPLKYTRAILDSIHDGSLANETYETLPIFNLQVPTKVNGVPAELLNPAKNWSQGESKYRGAVTNLANLFVQNFKIYQDRATPDVLAAGPQFE train_WT_idx004005 train +acetaldehyde CC(=O)C(=O)[O-] MSLNDDATFWRNARQHLVRYGGTFEPMIIERAKGSFVYDADGRAILDFTSGQMSAVLGHCHPEIVSVIGEYAGKLDHLFSGMLSRPVVDLATRLANITPPGLDRALLLSTGAESNEAAIRMAKLVTGKYEIVGFAQSWHGMTGAAASATYSAGRKGVGPAAVGSFAIPAPFTYRPRFERNGAYDYLAELDYAFDLIDRQSSGNLAAFIAEPILSSGGIIELPDGYMAALKRKCEARGMLLILDEAQTGVGRTGTMFACQRDGVTPDILTLSKTLGAGLPLAAIVTSAAIEERAHELGYLFYTTHVSDPLPAAVGLRVLDVVQRDGLVARANVMGDRLRRGLLDLMERFDCIGDVRGRGLLLGVEIVKDRRTKEPADGLGAKITRECMNLGLSMNIVQLPGMGGVFRIAPPLTVSEDEIDLGLSLLGQAIERAL train_WT_idx004007 train +acetaldehyde Cc1ncc(COP(=O)(O)O)c(C=O)c1O MSLNDDATFWRNARQHLVRYGGTFEPMIIERAKGSFVYDADGRAILDFTSGQMSAVLGHCHPEIVSVIGEYAGKLDHLFSGMLSRPVVDLATRLANITPPGLDRALLLSTGAESNEAAIRMAKLVTGKYEIVGFAQSWHGMTGAAASATYSAGRKGVGPAAVGSFAIPAPFTYRPRFERNGAYDYLAELDYAFDLIDRQSSGNLAAFIAEPILSSGGIIELPDGYMAALKRKCEARGMLLILDEAQTGVGRTGTMFACQRDGVTPDILTLSKTLGAGLPLAAIVTSAAIEERAHELGYLFYTTHVSDPLPAAVGLRVLDVVQRDGLVARANVMGDRLRRGLLDLMERFDCIGDVRGRGLLLGVEIVKDRRTKEPADGLGAKITRECMNLGLSMNIVQLPGMGGVFRIAPPLTVSEDEIDLGLSLLGQAIERAL train_WT_idx004008 train +nadh CC(C)(N)C(=O)O MSLNDDATFWRNARQHLVRYGGTFEPMIIERAKGSFVYDADGRAILDFTSGQMSAVLGHCHPEIVSVIGEYAGKLDHLFSGMLSRPVVDLATRLANITPPGLDRALLLSTGAESNEAAIRMAKLVTGKYEIVGFAQSWHGMTGAAASATYSAGRKGVGPAAVGSFAIPAPFTYRPRFERNGAYDYLAELDYAFDLIDRQSSGNLAAFIAEPILSSGGIIELPDGYMAALKRKCEARGMLLILDEAQTGVGRTGTMFACQRDGVTPDILTLSKTLGAGLPLAAIVTSAAIEERAHELGYLFYTTHVSDPLPAAVGLRVLDVVQRDGLVARANVMGDRLRRGLLDLMERFDCIGDVRGRGLLLGVEIVKDRRTKEPADGLGAKITRECMNLGLSMNIVQLPGMGGVFRIAPPLTVSEDEIDLGLSLLGQAIERAL train_WT_idx004009 train +acetaldehyde [Mg+2] MSLNDDATFWRNARQHLVRYGGTFEPMIIERAKGSFVYDADGRAILDFTSGQMSAVLGHCHPEIVSVIGEYAGKLDHLFSGMLSRPVVDLATRLANITPPGLDRALLLSTGAESNEAAIRMAKLVTGKYEIVGFAQSWHGMTGAAASATYSAGRKGVGPAAVGSFAIPAPFTYRPRFERNGAYDYLAELDYAFDLIDRQSSGNLAAFIAEPILSSGGIIELPDGYMAALKRKCEARGMLLILDEAQTGVGRTGTMFACQRDGVTPDILTLSKTLGAGLPLAAIVTSAAIEERAHELGYLFYTTHVSDPLPAAVGLRVLDVVQRDGLVARANVMGDRLRRGLLDLMERFDCIGDVRGRGLLLGVEIVKDRRTKEPADGLGAKITRECMNLGLSMNIVQLPGMGGVFRIAPPLTVSEDEIDLGLSLLGQAIERAL train_WT_idx004010 train +propanal [Ca+2] MSLNDDATFWRNARQHLVRYGGTFEPMIIERAKGSFVYDADGRAILDFTSGQMSAVLGHCHPEIVSVIGEYAGKLDHLFSGMLSRPVVDLATRLANITPPGLDRALLLSTGAESNEAAIRMAKLVTGKYEIVGFAQSWHGMTGAAASATYSAGRKGVGPAAVGSFAIPAPFTYRPRFERNGAYDYLAELDYAFDLIDRQSSGNLAAFIAEPILSSGGIIELPDGYMAALKRKCEARGMLLILDEAQTGVGRTGTMFACQRDGVTPDILTLSKTLGAGLPLAAIVTSAAIEERAHELGYLFYTTHVSDPLPAAVGLRVLDVVQRDGLVARANVMGDRLRRGLLDLMERFDCIGDVRGRGLLLGVEIVKDRRTKEPADGLGAKITRECMNLGLSMNIVQLPGMGGVFRIAPPLTVSEDEIDLGLSLLGQAIERAL train_WT_idx004011 train +propanal [Na+] MSLNDDATFWRNARQHLVRYGGTFEPMIIERAKGSFVYDADGRAILDFTSGQMSAVLGHCHPEIVSVIGEYAGKLDHLFSGMLSRPVVDLATRLANITPPGLDRALLLSTGAESNEAAIRMAKLVTGKYEIVGFAQSWHGMTGAAASATYSAGRKGVGPAAVGSFAIPAPFTYRPRFERNGAYDYLAELDYAFDLIDRQSSGNLAAFIAEPILSSGGIIELPDGYMAALKRKCEARGMLLILDEAQTGVGRTGTMFACQRDGVTPDILTLSKTLGAGLPLAAIVTSAAIEERAHELGYLFYTTHVSDPLPAAVGLRVLDVVQRDGLVARANVMGDRLRRGLLDLMERFDCIGDVRGRGLLLGVEIVKDRRTKEPADGLGAKITRECMNLGLSMNIVQLPGMGGVFRIAPPLTVSEDEIDLGLSLLGQAIERAL train_WT_idx004012 train +benzaldehyde [Ba+2] MSLNDDATFWRNARQHLVRYGGTFEPMIIERAKGSFVYDADGRAILDFTSGQMSAVLGHCHPEIVSVIGEYAGKLDHLFSGMLSRPVVDLATRLANITPPGLDRALLLSTGAESNEAAIRMAKLVTGKYEIVGFAQSWHGMTGAAASATYSAGRKGVGPAAVGSFAIPAPFTYRPRFERNGAYDYLAELDYAFDLIDRQSSGNLAAFIAEPILSSGGIIELPDGYMAALKRKCEARGMLLILDEAQTGVGRTGTMFACQRDGVTPDILTLSKTLGAGLPLAAIVTSAAIEERAHELGYLFYTTHVSDPLPAAVGLRVLDVVQRDGLVARANVMGDRLRRGLLDLMERFDCIGDVRGRGLLLGVEIVKDRRTKEPADGLGAKITRECMNLGLSMNIVQLPGMGGVFRIAPPLTVSEDEIDLGLSLLGQAIERAL train_WT_idx004013 train +acetaldehyde CCCCC(=O)C(=O)[O-] MASVHGTTYELLRRQGIDTVFGNPGSNELPFLKDFPEDFRYILALQEACVVGIADGYAQASRKPAFINLHSAAGTGNAMGALSNAWNSHSPLIVTAGQQTRAMIGVEALLTNVDAANLPRPLVKWSYEPASAAEVPHAMSRAIHMASMAPQGPVYLSVPYDDWDKDADPQSHHLFDRHVSSSVRLNDQDLDILVKALNSASNPAIVLGPDVDAANANADCVMLAERLKAPVWVAPSAPRCPFPTRHPCFRGLMPAGIAAISQLLEGHDVVLVIGAPVFRYHQYDPGQYLKPGTRLISVTCDPLEAARAPMGDAIVADIGAMASALANLVEESSRQLPTAAPEPAKVDQDAGRLHPETVFDTLNDMAPENAIYLNESTSTTAQMWQRLNMRNPGSYYFCAAGGLGFALPAAIGVQLAEPERQVIAVIGDGSANYSISALWTAAQYNIPTIFVIMNNGTYGALRWFAGVLEAENVPGLDVPGIDFRALAKGYGVQALKADNLEQLKGSLQEALSAKGPVLIEVSTVSPVK train_WT_idx004015 train +acetaldehyde CCCC(=O)C(=O)[O-] MASVHGTTYELLRRQGIDTVFGNPGSNELPFLKDFPEDFRYILALQEACVVGIADGYAQASRKPAFINLHSAAGTGNAMGALSNAWNSHSPLIVTAGQQTRAMIGVEALLTNVDAANLPRPLVKWSYEPASAAEVPHAMSRAIHMASMAPQGPVYLSVPYDDWDKDADPQSHHLFDRHVSSSVRLNDQDLDILVKALNSASNPAIVLGPDVDAANANADCVMLAERLKAPVWVAPSAPRCPFPTRHPCFRGLMPAGIAAISQLLEGHDVVLVIGAPVFRYHQYDPGQYLKPGTRLISVTCDPLEAARAPMGDAIVADIGAMASALANLVEESSRQLPTAAPEPAKVDQDAGRLHPETVFDTLNDMAPENAIYLNESTSTTAQMWQRLNMRNPGSYYFCAAGGLGFALPAAIGVQLAEPERQVIAVIGDGSANYSISALWTAAQYNIPTIFVIMNNGTYGALRWFAGVLEAENVPGLDVPGIDFRALAKGYGVQALKADNLEQLKGSLQEALSAKGPVLIEVSTVSPVK train_WT_idx004016 train +propanal CC(C)CC(=O)C(=O)O MASVHGTTYELLRRQGIDTVFGNPGSNELPFLKDFPEDFRYILALQEACVVGIADGYAQASRKPAFINLHSAAGTGNAMGALSNAWNSHSPLIVTAGQQTRAMIGVEALLTNVDAANLPRPLVKWSYEPASAAEVPHAMSRAIHMASMAPQGPVYLSVPYDDWDKDADPQSHHLFDRHVSSSVRLNDQDLDILVKALNSASNPAIVLGPDVDAANANADCVMLAERLKAPVWVAPSAPRCPFPTRHPCFRGLMPAGIAAISQLLEGHDVVLVIGAPVFRYHQYDPGQYLKPGTRLISVTCDPLEAARAPMGDAIVADIGAMASALANLVEESSRQLPTAAPEPAKVDQDAGRLHPETVFDTLNDMAPENAIYLNESTSTTAQMWQRLNMRNPGSYYFCAAGGLGFALPAAIGVQLAEPERQVIAVIGDGSANYSISALWTAAQYNIPTIFVIMNNGTYGALRWFAGVLEAENVPGLDVPGIDFRALAKGYGVQALKADNLEQLKGSLQEALSAKGPVLIEVSTVSPVK train_WT_idx004017 train +propanal O=C(O)C(=O)Cc1c[nH]c2ccccc12 MRTPYCVADYLLDRLTDCGADHLFGVPGDYNLQFLDHVIDSPDICWVGCANELNASYAADGYARCKGFAALLTTFGVGELSAMNGIAGSYAEHVPVLHIVGAPGTAAQQRGELLHHTLGDGEFRHFYHMSEPITVAQAVLTEQNACYEIDRVLTTMLRERRPGYLMLPADVAKKAATPPVNALTHKQAHADSACLKAFRDAAENKLAMSKRTALLADFLVLRHGLKHALQKWVKEVPMAHATMLMGKGIFDERQAGFYGTYSGSASTGAVKEAIEGADTVLCVGTRFTDTLTAGFTHQLTPAQTIEVQPHAARVGDVWFTGIPMNQAIETLVELCKQHVHAGLMSSSSGAIPFPQPDGSLTQENFWRTLQTFIRPGDIILADQGTSAFGAIDLRLPADVNFIVQPLWGSIGYTLAAAFGAQTACPNRRVIVLTGDGAAQLTIQELGSMLRDKQHPIILVLNNEGYTVERAIHGAEQRYNDIALWNWTHIPQALSLDPQSECWRVSEAEQLADVLEKVAHHERLSLIEVMLPKADIPPLLGALTKALEACNNA train_WT_idx004018 train +propanal O=C(O)C(=O)c1ccccc1 MRTPYCVADYLLDRLTDCGADHLFGVPGDYNLQFLDHVIDSPDICWVGCANELNASYAADGYARCKGFAALLTTFGVGELSAMNGIAGSYAEHVPVLHIVGAPGTAAQQRGELLHHTLGDGEFRHFYHMSEPITVAQAVLTEQNACYEIDRVLTTMLRERRPGYLMLPADVAKKAATPPVNALTHKQAHADSACLKAFRDAAENKLAMSKRTALLADFLVLRHGLKHALQKWVKEVPMAHATMLMGKGIFDERQAGFYGTYSGSASTGAVKEAIEGADTVLCVGTRFTDTLTAGFTHQLTPAQTIEVQPHAARVGDVWFTGIPMNQAIETLVELCKQHVHAGLMSSSSGAIPFPQPDGSLTQENFWRTLQTFIRPGDIILADQGTSAFGAIDLRLPADVNFIVQPLWGSIGYTLAAAFGAQTACPNRRVIVLTGDGAAQLTIQELGSMLRDKQHPIILVLNNEGYTVERAIHGAEQRYNDIALWNWTHIPQALSLDPQSECWRVSEAEQLADVLEKVAHHERLSLIEVMLPKADIPPLLGALTKALEACNNA train_WT_idx004019 train +2,5-dioxopentanoate CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)C(=O)O MSNDDNVELTDGFHVLIDALKMNDIDTMYGVVGIPITNLARMWQDDGQRFYSFRHEQHAGYAASIAGYIEGKPGVCLTVSAPGFLNGVTSLAHATTNCFPMILLSGSSEREIVDLQQGDYEEMDQMNVARPHCKASFRINSIKDIPIGIARAVRTAVSGRPGGVYVDLPAKLFGQTISVEEANKLLFKPIDPAPAQIPAEDAIARAADLIKNAKRPVIMLGKGAAYAQCDDEIRALVEETGIPFLPMGMAKGLLPDNHPQSAAATRAFALAQCDVCVLIGARLNWLMQHGKGKTWGDELKKYVQIDIQANEMDSNQPIAAPVVGDIKSAVSLLRKALKGAPKADAEWTGALKAKVDGNKAKLAGKMTAETPSGMMNYSNSLGVVRDFMLANPDISLVNEGANALDNTRMIVDMLKPRKRLDSGTWGVMGIGMGYCVAAAAVTGKPVIAVEGDSAFGFSGMELETICRYNLPVTVIIMNNGGIYKGNEADPQPGVISCTRLTRGRYDMMMEAFGGKGYVANTPAELKAALEEAVASGKPCLINAMIDPDAGVESGRIKSLNVVSKVGKK train_WT_idx004020 train +nadp+ CC(=O)Oc1ccc(O)cc1 MNVKETKLEDVLKSRGIDMKDAYNISEADIPEAKESTQKLMDIYYTLKVTADMEAAYWYNRTWWENDGEVIEVRRAKAVAASLSHMTPTILPYEKLVMNKTKNVRGAFPFPWVCASFFNAQAEALMNEVDAPAENEADSVSVVGAGGGNVTESYGNVISIAKKFGMRKEEIPVLVKTSKPWEGISVEELSNKYSKMTPGYDQFKNIMESVICMFDSFAIPQGREVINYYMPLQYGFDGIIKLCDEKIAEVMGEAGDDGDFGMSRGYYYAAMKEITKGLSAWCENYSKRAKYLASIETDSEIKANYEKIEEVMGNIAHKKPANFWEAIQMTLCCHFGVVNEDPQSGLSIGRLGQVLQPFYEKDVEDGIMTDEEVIELLELYRIKITCIECFASAGVSGGVLSGNTFNNLSLGGQNYDGLSAVTPLEYLIVEAGMRNQTPQPTLSVLYDEKTPEDFLMKAASCTKLGLGYPAWMNNQTGMNFMMRNYGPEGMDLHDARAWCLGGCLESAPGCFLPLEYNGKVTMIPGGASPTCGTGVHFIGMPKVLELVLTNGLDKRTGKQVYPPHNKKLDSYETMVNQWKEYMELTTDVVNRCNNIQMDIWRKYNMPAVNSLLKPDCFKKGKHIGTMGARYNSCINFESCGTITFVNSLSSIKKNVFDDSKFTIEEMTDAMLNNFGFKTAYETEVFSPDFRESTDKSTKYEKIFAACVNAPKYGNADKYADEIFKAYHYYIYDMTHKFRSYYGKPLYLCQISVSTHGPQGFVTLATADGRLAGTTYSDGSVSAAAGTDKNGIYAIFESATVYDHSMHQNAQMNLKLHPTAVKGINGTRKLLDLVRAYMRKGGFHVQFNVVDSKTLRDAQLTPEKYRELMVRVAGFTQYWCEIGKPIQDEVIYRTEYDK train_WT_idx004021 train +propanal CC(=O)Oc1ccc(O)cc1 MRHYDCKNYINLDCEKGLCALTKGMVPIDGEGSEACPNFKPAEKCGNCKNFCNPDKYGLGTCTGLEKENWAYATCGASACPSYKAE train_WT_idx004022 train +heptanal N#CC(O)c1ccccc1 MEKSMVFHVLLVLQLCVHLQSEVQSLATPSEHDFSYSKSVVNATDLPQEEVYDYIVVGGGTAGCPLAATLSLNYSVLVLERGSFPTSYPNVLTQDGFIYNLQQEDDGETPVQRVMSEDGIPTVRGRILGGTSIINAGVYARASISFFSQSGVEWDMDLVNATYEWIEDTIVYKPNAFAWQTVTQQAFLEAGVLPDNGFSLDHVLGTRITGSTFDNNGTRHAADELLNKGDLDNLRVAVHANVEKILISSTFESNLSARGVIFKDSNGTSHRAYVRNQGEVILSAGTMGTPQLLLLSGVGPESYLSSLGIPVVIDHPYVGHFLYDNPRNFINILPPNPVEGSIVTALGIRNNFWQCSISGGPLTVPPYSFFPSQSYPLPNSTFVHIPNKVPGPLSHGFLTLNSSNDVTVGPNVIFNYYSNATDLAHCVSGMKQFGDLLRTDAFEPYKTQDLPGVEGFTFLGVPFPNNQTYDALETFCNDSLASYWHYHGGCIVGKVVDGGLRVRGIDALRVVDSSTFPVTPASHPTGFYLMLGRYMGLQILQERSPWAGISSA train_WT_idx004024 train +nad+ [C-]#N MEKSMVFHVLLVLQLCVHLQSEVQSLATPSEHDFSYSKSVVNATDLPQEEVYDYIVVGGGTAGCPLAATLSLNYSVLVLERGSFPTSYPNVLTQDGFIYNLQQEDDGETPVQRVMSEDGIPTVRGRILGGTSIINAGVYARASISFFSQSGVEWDMDLVNATYEWIEDTIVYKPNAFAWQTVTQQAFLEAGVLPDNGFSLDHVLGTRITGSTFDNNGTRHAADELLNKGDLDNLRVAVHANVEKILISSTFESNLSARGVIFKDSNGTSHRAYVRNQGEVILSAGTMGTPQLLLLSGVGPESYLSSLGIPVVIDHPYVGHFLYDNPRNFINILPPNPVEGSIVTALGIRNNFWQCSISGGPLTVPPYSFFPSQSYPLPNSTFVHIPNKVPGPLSHGFLTLNSSNDVTVGPNVIFNYYSNATDLAHCVSGMKQFGDLLRTDAFEPYKTQDLPGVEGFTFLGVPFPNNQTYDALETFCNDSLASYWHYHGGCIVGKVVDGGLRVRGIDALRVVDSSTFPVTPASHPTGFYLMLGRYMGLQILQERSPWAGISSA train_WT_idx004026 train +p-nitrophenyl acetate CC(C)C=O MEKSMVFHVLLVLQLCVHLQSEVQSLATPSEHDFSYSKSVVNATDLPQEEVYDYIVVGGGTAGCPLAATLSLNYSVLVLERGSFPTSYPNVLTQDGFIYNLQQEDDGETPVQRVMSEDGIPTVRGRILGGTSIINAGVYARASISFFSQSGVEWDMDLVNATYEWIEDTIVYKPNAFAWQTVTQQAFLEAGVLPDNGFSLDHVLGTRITGSTFDNNGTRHAADELLNKGDLDNLRVAVHANVEKILISSTFESNLSARGVIFKDSNGTSHRAYVRNQGEVILSAGTMGTPQLLLLSGVGPESYLSSLGIPVVIDHPYVGHFLYDNPRNFINILPPNPVEGSIVTALGIRNNFWQCSISGGPLTVPPYSFFPSQSYPLPNSTFVHIPNKVPGPLSHGFLTLNSSNDVTVGPNVIFNYYSNATDLAHCVSGMKQFGDLLRTDAFEPYKTQDLPGVEGFTFLGVPFPNNQTYDALETFCNDSLASYWHYHGGCIVGKVVDGGLRVRGIDALRVVDSSTFPVTPASHPTGFYLMLGRYMGLQILQERSPWAGISSA train_WT_idx004027 train +acetaldehyde CC(C)(C)C=O MEKSMVFHVLLVLQLCVHLQSEVQSLATPSEHDFSYSKSVVNATDLPQEEVYDYIVVGGGTAGCPLAATLSLNYSVLVLERGSFPTSYPNVLTQDGFIYNLQQEDDGETPVQRVMSEDGIPTVRGRILGGTSIINAGVYARASISFFSQSGVEWDMDLVNATYEWIEDTIVYKPNAFAWQTVTQQAFLEAGVLPDNGFSLDHVLGTRITGSTFDNNGTRHAADELLNKGDLDNLRVAVHANVEKILISSTFESNLSARGVIFKDSNGTSHRAYVRNQGEVILSAGTMGTPQLLLLSGVGPESYLSSLGIPVVIDHPYVGHFLYDNPRNFINILPPNPVEGSIVTALGIRNNFWQCSISGGPLTVPPYSFFPSQSYPLPNSTFVHIPNKVPGPLSHGFLTLNSSNDVTVGPNVIFNYYSNATDLAHCVSGMKQFGDLLRTDAFEPYKTQDLPGVEGFTFLGVPFPNNQTYDALETFCNDSLASYWHYHGGCIVGKVVDGGLRVRGIDALRVVDSSTFPVTPASHPTGFYLMLGRYMGLQILQERSPWAGISSA train_WT_idx004028 train +phenylacetaldehyde O=C[C@H](O)COP(=O)(O)O MSKRVEVLLTQLPAYNRLKTPYEAELIETAKKMTAPGKGLLAADESTGSCSKRFAGIGLSNTAEHRRQYRALMLECEGFEQYISGVILHDETVYQKAKTGETFPQYLRRRGVVPGIKTDCGLEPLVEGAKGEQMTAGLDGYIKRAKKYYAMGCRFCKWRNVYKIQNGTVSEAVVRFNAETLARYAILSQLCGLVPIVEPEVMIDGTHDIETCQRVSQHVWSEVVSALHRHGVVWEGCLLKPNMVVPGAESGLKATAEQVAEYTVKTLARVIPPALPGVTFLSGGLSEVMASEYLNAMNNCPLPRPWKLTFSYARALQSSAIKAWGGKESGVEAGRRAFMHRAKMNSLAQLGKYNRADDDKDSQSLYVAGNTY train_WT_idx004031 train +nadp+ O=C(CO)COP(=O)(O)O MPHSHPALTPEQKKELSDIAHRIVAPGKGILAADESTGSIAKRLQSIGTENTEENRRFYRQLLLTADDRVNPCIGGVILFHETLYQKADDGRPFPQVIKSKGGVVGIKVDKGVVPLAGTNGETTTQGLDGLSERCAQYKKDGADFAKWRCVLKIGEHTPSALAIMENANVLARYASICQQNGIVPIVEPEILPDGDHDLKRCQYVTEKVLAAVYKALSDHHIYLEGTLLKPNMVTPGHACTQKYSHEEIAMATVTALRRTVPPAVTGVTFLSGGQSEEEASINLNAINKCPLLKPWALTFSYGRALQASALKAWGGKKENLKAAQEEYVKRALANSLACQGKYTPSGQAGAAASESLFISNHAY train_WT_idx004032 train +nadp+ O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)CO MAALYPALTPEQKKELAEIAQRIVSNGKGILAADESTGTMGKRLSAIKVENVDENRRVYRQLLFSSDPSVTKAIGGVIFYEETLYQKTDDGTPFVKLIKDRGIVVGIKVDKGTVPLAGTDGESTTQGLDGLAERCARYKKDGADFAKWRCVLKISKNTPSALAIAENANVLARYASICQQNGLVPIVEPEILPDGDHDLKTCQYVTEKVLAATYKALSDHHVYLEGSLLKPNMVTAGQASKIRCSPQEVAMATVTALRRTVPSAVPGITFLSGGQSEEDASLNLNAINQLPLERPWALSFSYGRALQASVLKAWAGAPANIPAAKKEFEKRAAINGLAAQGKYVPAGSSGSAASESLFIANHNY train_WT_idx004033 train +formaldehyde [C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+3] MSKIFDFVKPGVITGDDVQKVFQVAKENNFALPAVNCVGTDSINAVLETAAKVKAPVIVQFSNGGASFIAGKGVKSDVPQGAAILGAISGAHHVHQMAEHYGVPVILHTDHCAKKLLPWIDGLLDAGEKHFAATGKPLFSSHMIDLSEESLQENIEICSKYLERMSKIGMTLEIELGCTGGEEDGVDNSHMDASALYTQPEDVDYAYTELSKISPRFTIAASFGNVHGVYKPGNVVLTPTILRDSQEYVSKKHNLPHNSLNFVFHGGSGSTAQEIKDSVSYGVVKMNIDTDTQWATWEGVLNYYKANEAYLQGQLGNPKGEDQPNKKYYDPRVWLRAGQTSMIARLEKAFQELNAIDVL train_WT_idx004035 train +acetaldehyde O=P(O)(O)OC[C@H]1OC(O)(COP(=O)(O)O)[C@@H](O)[C@H]1O MPLCTLRQMLGEARKHKYGVGAFNVNNMEQIQGIMKAVVQLKSPVILQCSRGALKYSDMIYLKKLCEAALEKHPDIPICIHLDHGDTLESVKMAIDLGFSSVMIDASHHPFDENVRITKEVVAYAHARGVSVEAELGTLGGIEEDVQNTVQLTEPQDAKKFVELTGVDALAVAIGTSHGAYKFKSESDIRLAIDRVKTISDLTGIPLVMHGSSSVPKDVKDMINKYGGKMPDAVGVPIESIVHAIGEGVCKINVDSDSRMAMTGAIRKVFVEHPEKFDPRDYLGPGRDAITEMLIPKIKAFGSAGHAGDYKVVSLEEAKAWYK train_WT_idx004036 train +propanal O=C[C@H](O)COP(=O)(O)O MAAKTVNYKELGLCNHKEMFEHAIKGGFAVPGFNFNNLEQMQAIIQACTEAKSPVILQVSKGAREYANATLLRNLAKGAVEYSKEIDPEHKGVPISLNLDHGANFQICKECVDNGFSNVMIDGSALPYEENVKLTKQVVEYAHKFGVTVEGELGVLSGVEDDVAAAEHVFTDPKDVEAFVKDTGVDALAISIGTSHGAYKFKPGMHPRIRLDILHEVEKRIPGFPIVLHGSSSVPQEWVAVINQYGGKLESAIGIPEDQIREAVKSAVCKVNIDSDGRLAMTGSIRRYLAEHPKDFDPRQYLGPARQALKELYLHKVSDKVLNSAGKSWY train_WT_idx004037 train +butanal O=C[C@H](O)COP(=O)(O)O MGVEQILKRKTGVIVGEDVHNLFTYAKEHKFAIPAINVTSSSTAVAALEAARDSKSPIILQTSNGGAAYFAGKGISNEGQNASIKGAIAAAHYIRSIAPAYGIPVVLHSDHCAKKLLPWFDGMLEADEAYFKEHGEPLFSSHMLDLSEETDEENISTCVKYFKRMAAMDQWLEMEIGITGGEEDGVNNENADKEDLYTKPEQVYNVYKALHPISPNFSIAAAFGNCHGLYAGDIALRPEILAEHQKYTREQVGCKEEKPLFLVFHGGSGSTVQEFHTGIDNGVVKVNLDTDCQYAYLTGIRDYVLNKKDYIMSPVGNPEGPEKPNKKFFDPRVWVREGEKTMGAKITKSLETFRTTNTL train_WT_idx004038 train +glutaral O=C(CO)COP(=O)(O)O MPLVSMKDMLNHGKENGYAVGQFNINNLEFGQAILQAAEEEKSPVIIGVSVGAANYMGGFKLIVDMVKSLMDSYNVTVPVAIHLDHGPSLEKCVQAIHAGFTSVMIDGSHLPLEENIELTKRVVEIAHSVGVSVEAELGRIGGQEDDVVAESFYAIPSECEQLVRETGVDCFAPALGSVHGPYKGEPKLGFDRMEEIMKLTGVPLVLHGGTGIPTKDIQKAISLGTAKINVNTESQIAATKAVREVLNNDAKLFDPRKFLAPAREAIKETIKGKMREFGSSGKA train_WT_idx004039 train +nadp+ O=C(CO)COP(=O)(O)O MPLVSMTEMLNKAKAEGYAVGQFNLNNLEFTQAILLAAEEEKSPVILGVSEGAGRYMGGFKTVVNMVKGLMEDYKITVPVAIHLDHGSSFEKCKEVIDAGFTSVMIDASHHPFEENVEVTKKVVEYAHARGVSVEAELGTVGGQEDDVIADGVIYADPKECEELVKRTGIDCLAPALGSVHGPYKGEPNLGFKEMEEIGRITGVPLVLHGGTGIPTKDIQRAISLGTAKINVNTENQIASAKKVREVLAENPNMYDPRKYLGPARDAIKETVIGKMREFGSSGKA train_WT_idx004040 train +nadp+ O=C[C@H](O)COP(=O)(O)O MPLVSMTEMLNKAKAEGYAVGQFNLNNLEFTQAILLAAEEEKSPVILGVSEGAGRYMGGFKTVVNMVKGLMEDYKITVPVAIHLDHGSSFEKCKEVIDAGFTSVMIDASHHPFEENVEVTKKVVEYAHARGVSVEAELGTVGGQEDDVIADGVIYADPKECEELVKRTGIDCLAPALGSVHGPYKGEPNLGFKEMEEIGRITGVPLVLHGGTGIPTKDIQRAISLGTAKINVNTENQIASAKKVREVLAENPNMYDPRKYLGPARDAIKETVIGKMREFGSSGKA train_WT_idx004041 train +feruloyl-coa O=CC[C@H](O)[C@H](O)CO MTDLKASSLRALKLMDLTTLNDDDTDEKVIALCHQAKTPVGNTAAICIYPRFIPIARKTLKEQGTPEIRIATVTNFPHGNDDIDIALAETRAAIAYGADEVDVVFPYRALMAGNEQVGFDLVKACKEACAAANVLLKVIIETGELKDEALIRKASEISIKAGADFIKTSTGKVAVNATPESARIMMEVIRDMGVEKTVGFKPAGGVRTAEDAQKYLAIADELFGADWADARHYRFGASSLLASLLKALGHGDGKSASSY train_WT_idx004043 train +feruloyl-coa O=P(O)(O)OC[C@H]1OC(O)(COP(=O)(O)O)[C@@H](O)[C@H]1O MSSHFTPFTLKDISRPGGGFAMLAVDQREAMRLMFAAAGQPKPIADSVLTDFKVAATRILSPYASAVLADKQFCLEQIVEQGAVANSCGLIVAADLFIPGNGIPVDSVEIDMSVDPHKAREMGAKAMKLLVLWREDEPAEERLAMVDKFVRRCRSAGLVSIIEPVVRPPRRGWDFDRESAIVAAAAELGGTEADLYKAEMPLGGKGDEKTLLAACQQLNDQMKMPWVILSSGVDADIFGRAVSIAMKGGASGFLAGRAVWASVVGAQDPQTMLRDVSVPRLQRLAEIVDEGIAQR train_WT_idx004044 train +feruloyl-coa O=P(O)(O)OC[C@H]1OC(O)(COP(=O)(O)O)[C@@H](O)[C@H]1O MSIISTKYLLQDAQANGYAVPAFNIHNAETIQAILEVCSEMRSPVILAGTPGTFKHIALEEIYALCSAYSTTYNMPLALHLDHHESLDDIRRKVHAGVRSAMIDGSHFPFAENVKLVKSVVDFCHSQDCSVEAELGRLGGVEDDMSVDAESAFLTDPQEAKRFVELTGVDSLAVAIGTAHGLYSKTPKIDFQRLAEIREVVDVPLVLHGASDVPDEFVRRTIELGVTKVNVATELKIAFAGAVKAWFAENPQGNDPRYYMRVGMDAMKEVVRNKINVCGSANRISA train_WT_idx004045 train +sinapoyl-coa N#CC(O)c1ccccc1 MAFAHFVLIHTICHGAWIWHKLKPLLEALGHKVTALDLAASGVDPRQIEEIGSFDEYSEPLLTFLEALPPGEKVILVGESCGGLNIAIAADKYCEKIAAAVFHNSVLPDTEHCPSYVVDKLMEVFPDWKDTTYFTYTKDGKEITGLKLGFTLLRENLYTLCGPEEYELAKMLTRKGSLFQNILAKRPFFTKEGYGSIKKIYVWTDQDEIFLPEFQLWQIENYKPDKVYKVEGGDHKLQLTKTKEIAEILQEVADTYN train_WT_idx004046 train +sinapoyl-coa Cc1cccc(C=O)c1 MVSAHFILIHTICHGAWLWYKLIPLLQSAGHNATAIDLVASGIDPRQLEQIGTWEQYSEPLFTLIESIPEGKKVILVGESGGGINIALAAEKYPEKVSALVFHNALMPDIDHSPAFVYKKFSEVFTDWKDSIFSNYTYGNDTVTAVELGDRTLAENIFSNSPIEDVELAKHLVRKGSFFEQDLDTLPNFTSEGYGSIRRVYVYGEEDQIFSRDFQLWQINNYKPDKVYCVPSADHKIQISKVNELAQILQEVANSASDLLAVA train_WT_idx004048 train +sinapoyl-coa COc1cccc(C=O)c1 MVSAHFILIHTICHGAWLWYKLIPLLQSAGHNATAIDLVASGIDPRQLEQIGTWEQYSEPLFTLIESIPEGKKVILVGESGGGINIALAAEKYPEKVSALVFHNALMPDIDHSPAFVYKKFSEVFTDWKDSIFSNYTYGNDTVTAVELGDRTLAENIFSNSPIEDVELAKHLVRKGSFFEQDLDTLPNFTSEGYGSIRRVYVYGEEDQIFSRDFQLWQINNYKPDKVYCVPSADHKIQISKVNELAQILQEVANSASDLLAVA train_WT_idx004049 train +sinapoyl-coa Cc1ccc(C=O)c(C)c1 MVSAHFILIHTICHGAWLWYKLIPLLQSAGHNATAIDLVASGIDPRQLEQIGTWEQYSEPLFTLIESIPEGKKVILVGESGGGINIALAAEKYPEKVSALVFHNALMPDIDHSPAFVYKKFSEVFTDWKDSIFSNYTYGNDTVTAVELGDRTLAENIFSNSPIEDVELAKHLVRKGSFFEQDLDTLPNFTSEGYGSIRRVYVYGEEDQIFSRDFQLWQINNYKPDKVYCVPSADHKIQISKVNELAQILQEVANSASDLLAVA train_WT_idx004050 train +sinapoyl-coa O=Cc1ccc(Cl)c(Cl)c1 MVSAHFILIHTICHGAWLWYKLIPLLQSAGHNATAIDLVASGIDPRQLEQIGTWEQYSEPLFTLIESIPEGKKVILVGESGGGINIALAAEKYPEKVSALVFHNALMPDIDHSPAFVYKKFSEVFTDWKDSIFSNYTYGNDTVTAVELGDRTLAENIFSNSPIEDVELAKHLVRKGSFFEQDLDTLPNFTSEGYGSIRRVYVYGEEDQIFSRDFQLWQINNYKPDKVYCVPSADHKIQISKVNELAQILQEVANSASDLLAVA train_WT_idx004051 train +nadph O=Cc1ccc2c(c1)OCO2 MVSAHFILIHTICHGAWLWYKLIPLLQSAGHNATAIDLVASGIDPRQLEQIGTWEQYSEPLFTLIESIPEGKKVILVGESGGGINIALAAEKYPEKVSALVFHNALMPDIDHSPAFVYKKFSEVFTDWKDSIFSNYTYGNDTVTAVELGDRTLAENIFSNSPIEDVELAKHLVRKGSFFEQDLDTLPNFTSEGYGSIRRVYVYGEEDQIFSRDFQLWQINNYKPDKVYCVPSADHKIQISKVNELAQILQEVANSASDLLAVA train_WT_idx004053 train +acetaldehyde CC(=O)CCC(C)C MVSAHFILIHTICHGAWLWYKLIPLLQSAGHNATAIDLVASGIDPRQLEQIGTWEQYSEPLFTLIESIPEGKKVILVGESGGGINIALAAEKYPEKVSALVFHNALMPDIDHSPAFVYKKFSEVFTDWKDSIFSNYTYGNDTVTAVELGDRTLAENIFSNSPIEDVELAKHLVRKGSFFEQDLDTLPNFTSEGYGSIRRVYVYGEEDQIFSRDFQLWQINNYKPDKVYCVPSADHKIQISKVNELAQILQEVANSASDLLAVA train_WT_idx004056 train +acetaldehyde [C-]#N MAFAHFVLIHTICHGAWIWHKLKPLLEALGHKVTALDLAASGVDPRQIEEIGSFDEYSEPLLTFLEALPPGEKVILVGESCGGLNIAIAADKYCEKIAAAVFHNSVLPDTEHCPSYVVDKLMEVFPDWKDTTYFTYTKDGKEITGLKLGFTLLRENLYTLCGPEEYELAKMLTRKGSLFQNILAKRPFFTKEGYGSIKKIYVWTDQDEIFLPEFQLWQIENYKPDKVYKVEGGDHKLQLTKTKEIAEILQEVADTYN train_WT_idx004057 train +decanal O=C[C@@H](O)CO MAPPSLPCGIYAPTMTFFHPESEDIDIPTIKHHAQRLAKAGLAGLVVMGSNGEAVHCTRDEKIAVLSATREALDAAGFQSVPVLFGATEGSVRGTIELCKLAAAAGAAAALVLPPSYYRAQTDEASIEAYFVAVADASPIPLVLYNYPGAVSGIDMDSDLLIRLAQHKNIVGTKFTCGNTGKLTRVALATDAKTPFRDGSGYMAFGGMCDFTLQTLVSGGSGIIAGGANVMPKLCVKVWDSYSQGNRDEAEKLQKVLSRGDWPLTKAAIAGTKSAIQTYYGYGGYPRRPLKRLEQARVSAIEEGIREAMEIEKTL train_WT_idx004059 train +nad+ O=C([O-])C(=O)C[C@@H](O)[C@H](O)CO MPEIITPIITPFTKDNRIDKEKLKIHAENLIRKGIDKLFVNGTTGLGPSLSPEEKLENLKAVYDVTNKIIFQVGGLNLDDAIRLAKLSKDFDIVGIASYAPYYYPRMSEKHLVKYFKTLCEVSPHPVYLYNYPTATGKDIDAKVAKEIGCFTGVKDTIENIIHTLDYKRLNPNMLVYSGSDMLIATVASTGLDGNVAAGSNYLPEVTVTIKKLAMERKIDEALKLQFLHDEVIEASRIFGSLSSNYVLTKYFQGYDLGYPRPPIFPLDDEEERQLIKKVEGIRAKLVELKILKE train_WT_idx004060 train +nadph O=P(O)(O)OC[C@@H](O)[C@@H](O)c1c[nH]c2ccccc12 MAFAPKTSSSSSLSSALQAAQSPPLLLRRMSSTATPRRRYDAAVVVTTTTTARAAAAAVTVPAAPPQAPAPAPVPPKQAAAPAERRSRPVSDTMAALMAKGKTAFIPYITAGDPDLATTAEALRLLDGCGADVIELGVPCSDPYIDGPIIQASVARALASGTTMDAVLEMLREVTPELSCPVVLLSYYKPIMSRSLAEMKEAGVHGLIVPDLPYVAAHSLWSEAKNNNLELVLLTTPAIPEDRMKEITKASEGFVYLVSVNGVTGPRANVNPRVESLIQEVKKVTNKPVAVGFGISKPEHVKQIAQWGADGVIIGSAMVRQLGEAASPKQGLRRLEEYARGMKNALP train_WT_idx004061 train +nadp+ [Mg+2] MNTLIGKTGIVVRNIQRAELDSIDALGRLGVATVHEAQNRKGLLSSKMRPIQQGTSLAGSAVTVLVAPGDNWMFHVAVEQCRPGDVLVVSPSSPCTDGYFGDLLATSLQARGVRALIVDAGVRDTQTLRDMGFAVWARAINAQGTVKETLGSVNLPVICGGQLINPGDIVVADDDGVVVVRRDECESTLVAAAERAGLEEEKRLRLAAGELGLDIYKMRERLEAKGLRYVDNIEDLEG train_WT_idx004063 train +coenzyme a O=C([O-])C(=O)CC(O)C(=O)[O-] MNTLIGKTGIVVRNIQRAELDSIDALGRLGVATVHEAQNRKGLLSSKMRPIQQGTSLAGSAVTVLVAPGDNWMFHVAVEQCRPGDVLVVSPSSPCTDGYFGDLLATSLQARGVRALIVDAGVRDTQTLRDMGFAVWARAINAQGTVKETLGSVNLPVICGGQLINPGDIVVADDDGVVVVRRDECESTLVAAAERAGLEEEKRLRLAAGELGLDIYKMRERLEAKGLRYVDNIEDLEG train_WT_idx004064 train +coenzyme a CC(O)CC(=O)C(=O)[O-] MNTLIGKTGIVVRNIQRAELDSIDALGRLGVATVHEAQNRKGLLSSKMRPIQQGTSLAGSAVTVLVAPGDNWMFHVAVEQCRPGDVLVVSPSSPCTDGYFGDLLATSLQARGVRALIVDAGVRDTQTLRDMGFAVWARAINAQGTVKETLGSVNLPVICGGQLINPGDIVVADDDGVVVVRRDECESTLVAAAERAGLEEEKRLRLAAGELGLDIYKMRERLEAKGLRYVDNIEDLEG train_WT_idx004065 train +coenzyme a O=C(O)CC(=O)C(=O)O MNTLIGKTGIVVRNIQRAELDSIDALGRLGVATVHEAQNRKGLLSSKMRPIQQGTSLAGSAVTVLVAPGDNWMFHVAVEQCRPGDVLVVSPSSPCTDGYFGDLLATSLQARGVRALIVDAGVRDTQTLRDMGFAVWARAINAQGTVKETLGSVNLPVICGGQLINPGDIVVADDDGVVVVRRDECESTLVAAAERAGLEEEKRLRLAAGELGLDIYKMRERLEAKGLRYVDNIEDLEG train_WT_idx004066 train +propanal O=CC(=O)O MSFRLQPAPPARPNRCQLFGPGSRPALFEKMAASAADVINLDLEDSVAPDDKAQARANIIEAINGLDWGRKYLSVRINGLDTPFWYRDVVDLLEQAGDRLDQIMIPKVGCAADVYAVDALVTAIERAKGRTKPLSFEVIIESAAGIAHVEEIAASSPRLQAMSLGAADFAASMGMQTTGIGGTQENYYMLHDGQKHWSDPWHWAQAAIVAACRTHGILPVDGPFGDFSDDEGFRAQARRSATLGMVGKWAIHPKQVALANEVFTPSETAVTEAREILAAMDAAKARGEGATVYKGRLVDIASIKQAEVIVRQAEMISA train_WT_idx004068 train +propanal C[C@H](C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)O MSFRLQPAPPARPNRCQLFGPGSRPALFEKMAASAADVINLDLEDSVAPDDKAQARANIIEAINGLDWGRKYLSVRINGLDTPFWYRDVVDLLEQAGDRLDQIMIPKVGCAADVYAVDALVTAIERAKGRTKPLSFEVIIESAAGIAHVEEIAASSPRLQAMSLGAADFAASMGMQTTGIGGTQENYYMLHDGQKHWSDPWHWAQAAIVAACRTHGILPVDGPFGDFSDDEGFRAQARRSATLGMVGKWAIHPKQVALANEVFTPSETAVTEAREILAAMDAAKARGEGATVYKGRLVDIASIKQAEVIVRQAEMISA train_WT_idx004069 train +coenzyme a N=C(O)CC[C@H](N)C(=O)O MNREEFLRLAAVGYNRIPLACETLADFDTPLSIYLKLADQPNSYLLESVQGGEKWGRYSMIGLPSRTVMRVHGYHVSILHDGVEVESHDVEDPLAFVESFKDRYKVADIPGLPRFNGGLVGYFGYDCVRYVEKRLGVSPNPDPLGVPDILLMVSDAVVVFDNLAGKMHAIVLVDPAEEQAFEQGQARLQGLLETLRQPITPRRGLDLSGPQAAEPEFRSSYTREDYENAVGRIKEYILAGDCMQVVPSQRMSIDFKAAPIDLYRALRCFNPTPYMYFFNFGDFHVVGSSPEVLVRVEDNLVTVRPIAGTRPRGATEEADRALEDDLLSDDKEIAEHLMLIDLGRNDVGRVSSTGSVRLTEKMVIERYSNVMHIVSNVAGQLREGLTAMDALRAILPAGTLSGAPKIRAMEIIDELEPVKRGVYGGAVGYFAWNGNMDTAIAIRTAVINDGELHVQAGGGIVADSVPALEWEETINKRRAMFRAVALAEQTSAK train_WT_idx004070 train +propanal N=C(O)CC[C@H](N)C(=O)O MLLMIDNYDSFTYNVVQYLGELGAEVKVIRNDEMTIAQIEALNPERIVVSPGPCTPSEAGVSIEAILHFAGKLPILGVCLGHQSIGQAFGGDVVRARQVMHGKTSPVYHRDLGVFASLNNPLTVTRYHSLVVKRETLPDCLEVTAWTSHADGSVDEIMGLRHKTLNIEGVQFHPESILTEQGHELFANFLKQTGGRR train_WT_idx004071 train +propanal C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O MQTQKPTLELLTCEGAYRDNPTALFHQLCGDRPATLLLESADIDSKDDLKSLLLVDSALRITALGDTVTIQALSGNGEALLALLDNALPAGVESEQSPNCRVLRFPPVSPLLDEDARLCSLSVFDAFRLLQNLLNVPKEEREAMFFGGLFSYDLVAGFEDLPQLSAENNCPDFCFYLAETLMVIDHQKKSTRIQASLFAPNEEEKQRLTARLNELRQQLTEAAPPLPVVSVPHMRCECNQSDEEFGGVVRLLQKAIRAGEIFQVVPSRRFSLPCPSPLAAYYVLKKSNPSPYMFFMQDNDFTLFGASPESSLKYDATSRQIEIYPIAGTRPRGRRADGSLDRDLDSRIELEMRTDHKELSEHLMLVDLARNDLARICTPGSRYVADLTKVDRYSYVMHLVSRVVGELRHDLDALHAYRACMNMGTLSGAPKVRAMQLIAEAEGRRRGSYGGAVGYFTAHGDLDTCIVIRSALVENGIATVQAGAGVVLDSVPQSEADETRNKARAVLRAIATAHHAQETF train_WT_idx004072 train +nad+ C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O MADILLLDNIDSFTYNLADQLRSNGHNVVIYRNHIPAQTLIERLATMSNPVLMLSPGPGVPSEAGCMPELLTRLRGKLPIIGICLGHQAIVEAYGGYVGQAGEILHGKASSIEHDGQAMFAGLTNPLPVARYHSLVGSNIPAGLTINAHFNGMVMAVRHDADRVCGFQFHPESILTTQGARLLEQTLAWAQQKLEPANTLQPILEKLYQAQTLSQQESHQLFSAVVRGELKPEQLAAALVSMKIRGEHPNEIAGAATALLENAAPFPRPDYLFADIVGTGGDGSNSINISTASAFVAAACGLKVAKHGNRSVSSKSGSSDLLAAFGINLDMNADKSRQALDELGVCFLFAPKYHTGFRHAMPVRQQLKTRTLFNVLGPLINPAHPPLALIGVYSPELVLPIAETLRVLGYQRAAVVHSGGMDEVSLHAPTIVAELHDGEIKSYQLTAEDFGLTPYHQEQLAGGTPEENRDILTRLLQGKGDAAHEAAVAANVAMLMRLHGHEDLQANAQTVLEVLRSGSAYDRVTALAARG train_WT_idx004073 train +nad+ CC(O)CC(=O)C(=O)[O-] MTKKIKCALIGPGNIGTDLLAKLQRSPVLEPIWMVGIDPESDGLKRAREMGIKTTADGVDGLIPHMQADGVQIVFDATSAYVHADNSRKVNALGALMIDLTPAAIGPFCVPTVNLKEHVGKGEMNVNMVTCGGQATIPMVAAVSRVQPVAYGEIVATVSSKSAGPGTRKNIDEFTRTTAGAVEKVGGAKKGKAIIILNPAEPPLIMRDTVHCLLESEPDQAKITESIHAMIKEVQKYVPGYKLVNGPVFDGLRVSVYLEVEGLGDYLPKYAGNLDIMTAAAARTAEMFAEEILAGQLTLQPVHA train_WT_idx004074 train +nad+ CC(O)CC(=O)C(=O)[O-] MKLEGKKVTVHDMTLRDGMHPKRHQMTLEQMKSIACGLDAAGIPLIEVTHGDGLGGSSVNYGFPAHSDEEYLGAVIPLMKQAKVSALLLPGIGTVEHLKMAKDLGVNTIRVATHCTEADVSEQHITQSRKLGLDTVGFLMMAHMASPEKLVSQALLMQGYGANCIYVTDSAGYMLPDDVKARLSAVRAALKPETELGFHGHHNLAMGVANSIAAIEAGATRIDAAAAGLGAGAGNTPMEVFIAVCARMGIETGVDVFKIQDVAEDLVVPIMDHVIRIDRDSLTLGYAGVYSSFLLFAKRASAKYGVPARDILVELGRRGMVGGQEDMIEDTAMTMARERGLTLTAA train_WT_idx004075 train +nad+ CCC(O)CC(=O)C(=O)[O-] MTKKIKCALIGPGNIGTDLLAKLQRSPVLEPIWMVGIDPESDGLKRAREMGIKTTADGVDGLIPHMQADGVQIVFDATSAYVHADNSRKVNALGALMIDLTPAAIGPFCVPTVNLKEHVGKGEMNVNMVTCGGQATIPMVAAVSRVQPVAYGEIVATVSSKSAGPGTRKNIDEFTRTTAGAVEKVGGAKKGKAIIILNPAEPPLIMRDTVHCLLESEPDQAKITESIHAMIKEVQKYVPGYKLVNGPVFDGLRVSVYLEVEGLGDYLPKYAGNLDIMTAAAARTAEMFAEEILAGQLTLQPVHA train_WT_idx004076 train +nadp+ [Mn+2] MTKKIKCALIGPGNIGTDLLAKLQRSPVLEPIWMVGIDPESDGLKRAREMGIKTTADGVDGLIPHMQADGVQIVFDATSAYVHADNSRKVNALGALMIDLTPAAIGPFCVPTVNLKEHVGKGEMNVNMVTCGGQATIPMVAAVSRVQPVAYGEIVATVSSKSAGPGTRKNIDEFTRTTAGAVEKVGGAKKGKAIIILNPAEPPLIMRDTVHCLLESEPDQAKITESIHAMIKEVQKYVPGYKLVNGPVFDGLRVSVYLEVEGLGDYLPKYAGNLDIMTAAAARTAEMFAEEILAGQLTLQPVHA train_WT_idx004078 train +nadp+ [Mn+2] MKLEGKKVTVHDMTLRDGMHPKRHQMTLEQMKSIACGLDAAGIPLIEVTHGDGLGGSSVNYGFPAHSDEEYLGAVIPLMKQAKVSALLLPGIGTVEHLKMAKDLGVNTIRVATHCTEADVSEQHITQSRKLGLDTVGFLMMAHMASPEKLVSQALLMQGYGANCIYVTDSAGYMLPDDVKARLSAVRAALKPETELGFHGHHNLAMGVANSIAAIEAGATRIDAAAAGLGAGAGNTPMEVFIAVCARMGIETGVDVFKIQDVAEDLVVPIMDHVIRIDRDSLTLGYAGVYSSFLLFAKRASAKYGVPARDILVELGRRGMVGGQEDMIEDTAMTMARERGLTLTAA train_WT_idx004079 train +4-hydroxybenzaldehyde O=C(O)CC(=O)C(=O)O MTKKIKCALIGPGNIGTDLLAKLQRSPVLEPIWMVGIDPESDGLKRAREMGIKTTADGVDGLIPHMQADGVQIVFDATSAYVHADNSRKVNALGALMIDLTPAAIGPFCVPTVNLKEHVGKGEMNVNMVTCGGQATIPMVAAVSRVQPVAYGEIVATVSSKSAGPGTRKNIDEFTRTTAGAVEKVGGAKKGKAIIILNPAEPPLIMRDTVHCLLESEPDQAKITESIHAMIKEVQKYVPGYKLVNGPVFDGLRVSVYLEVEGLGDYLPKYAGNLDIMTAAAARTAEMFAEEILAGQLTLQPVHA train_WT_idx004080 train +4-hydroxybenzaldehyde O=C(O)CC(=O)C(=O)O MKLEGKKVTVHDMTLRDGMHPKRHQMTLEQMKSIACGLDAAGIPLIEVTHGDGLGGSSVNYGFPAHSDEEYLGAVIPLMKQAKVSALLLPGIGTVEHLKMAKDLGVNTIRVATHCTEADVSEQHITQSRKLGLDTVGFLMMAHMASPEKLVSQALLMQGYGANCIYVTDSAGYMLPDDVKARLSAVRAALKPETELGFHGHHNLAMGVANSIAAIEAGATRIDAAAAGLGAGAGNTPMEVFIAVCARMGIETGVDVFKIQDVAEDLVVPIMDHVIRIDRDSLTLGYAGVYSSFLLFAKRASAKYGVPARDILVELGRRGMVGGQEDMIEDTAMTMARERGLTLTAA train_WT_idx004081 train +4-hydroxy-3-methylbenzaldehyde CCC=O MKLEGKKVTVHDMTLRDGMHPKRHQMTLEQMKSIACGLDAAGIPLIEVTHGDGLGGSSVNYGFPAHSDEEYLGAVIPLMKQAKVSALLLPGIGTVEHLKMAKDLGVNTIRVATHCTEADVSEQHITQSRKLGLDTVGFLMMAHMASPEKLVSQALLMQGYGANCIYVTDSAGYMLPDDVKARLSAVRAALKPETELGFHGHHNLAMGVANSIAAIEAGATRIDAAAAGLGAGAGNTPMEVFIAVCARMGIETGVDVFKIQDVAEDLVVPIMDHVIRIDRDSLTLGYAGVYSSFLLFAKRASAKYGVPARDILVELGRRGMVGGQEDMIEDTAMTMARERGLTLTAA train_WT_idx004084 train +o2 CC(O)CC(=O)C(=O)[O-] MSWDLSTAKPPVVVDTTLRDGSHAHRHQYTVEEARAIAQALDEAGVYAIEVSHGDGLGGSSLQYGFSRTDEMELIRAVRETVRRAKVAALLLPGIGTRKELKEAVEAGIQMVRIATQCTEADISEQHFGMAKEMGLEAVGFLMMSHMRPPEFLAEQARLMEGYGADVVYIVDSAGAMLPEDAYARVKALKEALSRAKVGFHAHNNLGLAIGNTLAALAAGADWVDATLRGYGAGAGNAPLEVLAAVLDKAGLNPGLDVFKLLDAAEYVMGPILHFQPYPDRDSVAIGYAGVYSTFLLHAKRIGKELGVDPLAILLELGRRQAVAGQEDWILRVALELKEKEAGALAD train_WT_idx004086 train +oxalate [Co+2] MSERVKVAILGSGNIGTDLMYKLLKNPGHMELVAVVGIDPKSEGLARARALGLEASHEGIAYILERPEIKIVFDATSAKAHVRHAKLLREAGKIAIDLTPAARGPYVVPPVNLKEHLDKDNVNLITCGGQATIPLVYAVHRVAPVLYAEMVSTVASRSAGPGTRQNIDEFTFTTARGLEAIGGAKKGKAIIILNPAEPPILMTNTVRCIPEDEGFDREAVVASVRAMEREVQAYVPGYRLKADPVFERLPTPWGERTVVSMLLEVEGAGDYLPKYAGNLDIMTASARRVGEVFAQHLLGKPVEEVVA train_WT_idx004087 train +pyruvate [Mn+2] MSERVKVAILGSGNIGTDLMYKLLKNPGHMELVAVVGIDPKSEGLARARALGLEASHEGIAYILERPEIKIVFDATSAKAHVRHAKLLREAGKIAIDLTPAARGPYVVPPVNLKEHLDKDNVNLITCGGQATIPLVYAVHRVAPVLYAEMVSTVASRSAGPGTRQNIDEFTFTTARGLEAIGGAKKGKAIIILNPAEPPILMTNTVRCIPEDEGFDREAVVASVRAMEREVQAYVPGYRLKADPVFERLPTPWGERTVVSMLLEVEGAGDYLPKYAGNLDIMTASARRVGEVFAQHLLGKPVEEVVA train_WT_idx004088 train +pyruvate O=C(O)c1ccc(O)cc1 MSHPALTQLRALRYCKEIPALDPQLLDWLLLEDSMTKRFEQQGKTVSVTMIREGFVEQNEIPEELPLLPKESRYWLREILLCADGEPWLAGRTVVPVSTLSGPELALQKLGKTPLGRYLFTSSTLTRDFIEIGRDAGLWGRRSRLRLSGKPLLLTELFLPASPLY train_WT_idx004090 train +pyruvate C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O MSHPALTQLRALRYCKEIPALDPQLLDWLLLEDSMTKRFEQQGKTVSVTMIREGFVEQNEIPEELPLLPKESRYWLREILLCADGEPWLAGRTVVPVSTLSGPELALQKLGKTPLGRYLFTSSTLTRDFIEIGRDAGLWGRRSRLRLSGKPLLLTELFLPASPLY train_WT_idx004091 train +pyruvate CCC(O)CC(=O)C(=O)[O-] MSWDLSTAKPPVVVDTTLRDGSHAHRHQYTVEEARAIAQALDEAGVYAIEVSHGDGLGGSSLQYGFSRTDEMELIRAVRETVRRAKVAALLLPGIGTRKELKEAVEAGIQMVRIATQCTEADISEQHFGMAKEMGLEAVGFLMMSHMRPPEFLAEQARLMEGYGADVVYIVDSAGAMLPEDAYARVKALKEALSRAKVGFHAHNNLGLAIGNTLAALAAGADWVDATLRGYGAGAGNAPLEVLAAVLDKAGLNPGLDVFKLLDAAEYVMGPILHFQPYPDRDSVAIGYAGVYSTFLLHAKRIGKELGVDPLAILLELGRRQAVAGQEDWILRVALELKEKEAGALAD train_WT_idx004092 train +4-methyl-2-oxopentanoate N[C@@H](CSc1ccccc1[N+](=O)[O-])C(=O)O MAKRIVEPFRIKMVEKIRVPSREEREAALKEAGYNPFLLPSSAVYIDLLTDSGTNAMSDHQWAAMITGDEAYAGSRNYYDLKDKAKELFNYDYIIPAHQGRGAENILFPVLLKYKQKEGKAKNPVFISNFHFDTTAAHVELNGCKAINIVTEKAFDSETYDDWKGDFDIKKLKENIAQHGADNIVAIVSTVTCNSAGGQPVSMSNLKEVYEIAKQHGIFVVMDSARFCENAYFIKARDPKYKNATIKEVIFDMYKYADALTMSAKKDPLLNIGGLVAIRDNEEIFTLARQRCVPMEGFVTYGGLAGRDMAAMVQGLEEGTEEEYLHYRIGQVKYLGDRLREAGIPIQYPTGGHAVFVDCKKLVPQIPGDQFPAQAVINALYLESGVRAVEIGSFLLGRDPATGEQKHADMEFMRLTIARRVYTNDHMDYIADALIGLKEKFATLKGLEFEYEPPVLRHFTARLKPIE train_WT_idx004094 train +1,4-benzoquinone NC(CC1C(O)=Nc2ccccc21)C(=O)O MAKRIVEPFRIKMVEKIRVPSREEREAALKEAGYNPFLLPSSAVYIDLLTDSGTNAMSDHQWAAMITGDEAYAGSRNYYDLKDKAKELFNYDYIIPAHQGRGAENILFPVLLKYKQKEGKAKNPVFISNFHFDTTAAHVELNGCKAINIVTEKAFDSETYDDWKGDFDIKKLKENIAQHGADNIVAIVSTVTCNSAGGQPVSMSNLKEVYEIAKQHGIFVVMDSARFCENAYFIKARDPKYKNATIKEVIFDMYKYADALTMSAKKDPLLNIGGLVAIRDNEEIFTLARQRCVPMEGFVTYGGLAGRDMAAMVQGLEEGTEEEYLHYRIGQVKYLGDRLREAGIPIQYPTGGHAVFVDCKKLVPQIPGDQFPAQAVINALYLESGVRAVEIGSFLLGRDPATGEQKHADMEFMRLTIARRVYTNDHMDYIADALIGLKEKFATLKGLEFEYEPPVLRHFTARLKPIE train_WT_idx004096 train +1,4-benzoquinone CSCC[C@H](N)C(=O)O MAKRIVEPFRIKMVEKIRVPSREEREAALKEAGYNPFLLPSSAVYIDLLTDSGTNAMSDHQWAAMITGDEAYAGSRNYYDLKDKAKELFNYDYIIPAHQGRGAENILFPVLLKYKQKEGKAKNPVFISNFHFDTTAAHVELNGCKAINIVTEKAFDSETYDDWKGDFDIKKLKENIAQHGADNIVAIVSTVTCNSAGGQPVSMSNLKEVYEIAKQHGIFVVMDSARFCENAYFIKARDPKYKNATIKEVIFDMYKYADALTMSAKKDPLLNIGGLVAIRDNEEIFTLARQRCVPMEGFVTYGGLAGRDMAAMVQGLEEGTEEEYLHYRIGQVKYLGDRLREAGIPIQYPTGGHAVFVDCKKLVPQIPGDQFPAQAVINALYLESGVRAVEIGSFLLGRDPATGEQKHADMEFMRLTIARRVYTNDHMDYIADALIGLKEKFATLKGLEFEYEPPVLRHFTARLKPIE train_WT_idx004097 train +1,4-benzoquinone N[C@@H](Cc1ccccc1)C(=O)O MAKRIVEPFRIKMVEKIRVPSREEREAALKEAGYNPFLLPSSAVYIDLLTDSGTNAMSDHQWAAMITGDEAYAGSRNYYDLKDKAKELFNYDYIIPAHQGRGAENILFPVLLKYKQKEGKAKNPVFISNFHFDTTAAHVELNGCKAINIVTEKAFDSETYDDWKGDFDIKKLKENIAQHGADNIVAIVSTVTCNSAGGQPVSMSNLKEVYEIAKQHGIFVVMDSARFCENAYFIKARDPKYKNATIKEVIFDMYKYADALTMSAKKDPLLNIGGLVAIRDNEEIFTLARQRCVPMEGFVTYGGLAGRDMAAMVQGLEEGTEEEYLHYRIGQVKYLGDRLREAGIPIQYPTGGHAVFVDCKKLVPQIPGDQFPAQAVINALYLESGVRAVEIGSFLLGRDPATGEQKHADMEFMRLTIARRVYTNDHMDYIADALIGLKEKFATLKGLEFEYEPPVLRHFTARLKPIE train_WT_idx004098 train +butanal O=C=O MSTINGCLTSISPSRTQLKNTSTLRPTFIANSRVNPSSSVPPSLIRNQPVFAAPAPIITPTLKEDMAYEEAIAALKKLLSEKGELENEAASKVAQITSELADGGTPSASYPVQRIKEGFIKFKKEKYEKNPALYGELSKGQAPKFMVFACSDSRVCPSHVLDFQPGEAFMVRNIANMVPVFDKDKYAGVGAAIEYAVLHLKVENIVVIGHSACGGIKGLMSFPDAGPTTTDFIEDWVKICLPAKHKVLAEHGNATFAEQCTHCEKEAVNVSLGNLLTYPFVRDGLVKKTLALQGGYYDFVNGSFELWGLEYGLSPSQSV train_WT_idx004101 train +nad+ O=S(=O)([O-])[O-] MSTINGCLTSISPSRTQLKNTSTLRPTFIANSRVNPSSSVPPSLIRNQPVFAAPAPIITPTLKEDMAYEEAIAALKKLLSEKGELENEAASKVAQITSELADGGTPSASYPVQRIKEGFIKFKKEKYEKNPALYGELSKGQAPKFMVFACSDSRVCPSHVLDFQPGEAFMVRNIANMVPVFDKDKYAGVGAAIEYAVLHLKVENIVVIGHSACGGIKGLMSFPDAGPTTTDFIEDWVKICLPAKHKVLAEHGNATFAEQCTHCEKEAVNVSLGNLLTYPFVRDGLVKKTLALQGGYYDFVNGSFELWGLEYGLSPSQSV train_WT_idx004102 train +nad+ O=C=O MWALDFLLSFLLIQLAAQVDSSGTWCYDSQDPKCGPAHWKELAPACGGPTQSPINIDLRLVQRDYTLKPFIFQGYDSAPQDPWVLENDGHTVLLRVNSCQQNCPAIRGAGLPSPEYRLLQLHFHWGSPGHQGSEHSLDEKHGSMEMHMVHMNTKYQSMEDARSQPDGFAILAVLLVEEDRDNTNFSAIVSGLKNLSSPGVAVNLTSTFALASLLPSALRLLRYYRYSGSLTTPGCEPAVLWTVFENTVPIGHAQVVQFQAVLQTGPPGLHPRPLTSNFRPQQPLGGRRISASPEASVRSSVSTLPCLHLALVGLGVGLRLWQGP train_WT_idx004103 train +nad+ O=C1C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]1O MPRSLANAPIMILNGPNLNLLGQRQPEIYGSDTLADVEALCVKAAAAHGGTVDFRQSNHEGELVDWIHEARLNHCGIVINPAAYSHTSVAILDALNTCDGLPVVEVHISNIHQREPFRHHSYVSQRADGVVAGCGVQGYVFGVERIAALAGAGSARA train_WT_idx004105 train +nad+ COc1ccc(C2C(=O)c3ccc(O)cc3OC2O)cc1 MAKEIVKELLPLIRVYKDGSVERLLSSENVAASPEDPQTGVSSKDIVIADNPYVSARIFLPKSHHTNNKLPIFLYFHGGAFCVESAFSFFVHRYLNILASEANIIAISVDFRLLPHHPIPAAYEDGWTTLKWIASHANNTNTTNPEPWLLNHADFTKVYVGGETSGANIAHNLLLRAGNESLPGDLKILGGLLCCPFFWGSKPIGSEAVEGHEQSLAMKVWNFACPDAPGGIDNPWINPCVPGAPSLATLACSKLLVTITGKDEFRDRDILYHHTVEQSGWQGELQLFDAGDEEHAFQLFKPETHLAKAMIKRLASFLV train_WT_idx004106 train +nad+ O=C1c2ccc(O)cc2OC(O)C1c1ccc(O)cc1 MAKEIVKELLPLIRVYKDGSVERLLSSENVAASPEDPQTGVSSKDIVIADNPYVSARIFLPKSHHTNNKLPIFLYFHGGAFCVESAFSFFVHRYLNILASEANIIAISVDFRLLPHHPIPAAYEDGWTTLKWIASHANNTNTTNPEPWLLNHADFTKVYVGGETSGANIAHNLLLRAGNESLPGDLKILGGLLCCPFFWGSKPIGSEAVEGHEQSLAMKVWNFACPDAPGGIDNPWINPCVPGAPSLATLACSKLLVTITGKDEFRDRDILYHHTVEQSGWQGELQLFDAGDEEHAFQLFKPETHLAKAMIKRLASFLV train_WT_idx004107 train +phosphonate O=C1c2ccc(O)cc2OC(O)C1c1ccc(O)cc1 MASSTSTTTSKEIDRELPPLLRVYKDGTVERFLGSSFVPPSPEDPETGVSTKDIVISENPTISARVYLPKLNNTTEKLPILVYYHGGAFCLESAFSFLHQRYLNIVASKANVLVVSIEYRLAPEHPLPAAYEDGWYALKWVTSHSTNNNKPTNADPWLIKHGDFNRFYIGGDTSGANIAHNAALRVGAEALPGGLRIAGVLSAFPLFWGSKPVLSEPVEGHEKSSPMQVWNFVYPDAPGGIDNPLINPLAPGAPNLATLGCPKMLVFVAGKDDLRDRGIWYYEAVKESGWKGDVELAQYEGEEHCFQIYHPETENSKDLIGRIASFLV train_WT_idx004108 train +phosphonate O=C1c2c(O)cc(O)cc2OC(O)C1c1ccc(O)cc1 MASSTSTTTSKEIDRELPPLLRVYKDGTVERFLGSSFVPPSPEDPETGVSTKDIVISENPTISARVYLPKLNNTTEKLPILVYYHGGAFCLESAFSFLHQRYLNIVASKANVLVVSIEYRLAPEHPLPAAYEDGWYALKWVTSHSTNNNKPTNADPWLIKHGDFNRFYIGGDTSGANIAHNAALRVGAEALPGGLRIAGVLSAFPLFWGSKPVLSEPVEGHEKSSPMQVWNFVYPDAPGGIDNPLINPLAPGAPNLATLGCPKMLVFVAGKDDLRDRGIWYYEAVKESGWKGDVELAQYEGEEHCFQIYHPETENSKDLIGRIASFLV train_WT_idx004109 train +phosphonate O=C1c2c(O)cc(O)cc2OC(O)C1c1ccc(O)cc1 MAKEIVKELLPLIRVYKDGSVERLLSSENVAASPEDPQTGVSSKDIVIADNPYVSARIFLPKSHHTNNKLPIFLYFHGGAFCVESAFSFFVHRYLNILASEANIIAISVDFRLLPHHPIPAAYEDGWTTLKWIASHANNTNTTNPEPWLLNHADFTKVYVGGETSGANIAHNLLLRAGNESLPGDLKILGGLLCCPFFWGSKPIGSEAVEGHEQSLAMKVWNFACPDAPGGIDNPWINPCVPGAPSLATLACSKLLVTITGKDEFRDRDILYHHTVEQSGWQGELQLFDAGDEEHAFQLFKPETHLAKAMIKRLASFLV train_WT_idx004110 train +phosphonate CCCCCCC/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MGSPLRFDGRVVLVTGAGAGLGRAYALAFAERGALVVVNDLGGDFKGVGKGSLAADKVVEEIRRRGGKAVANYDSVEEGEKVVKTALDAFGRIDVVVNNAGILRDRSFARISDEDWDIIHRVHLRGSFQVTRAAWEHMKKQKYGRIIMTSSASGIYGNFGQANYSAAKLGLLGLANSLAIEGRKSNIHCNTIAPNAGSRMTQTVMPEDLVEALKPEYVAPLVLWLCHESCEENGGLFEVGAGWIGKLRWERTLGAIVRQKNHPMTPEAVKANWKKICDFENASKPQSIQESTGSIIEVLSKIDSEGGVSANHTSRATSTATSGFAGAIGQKLPPFSYAYTELEAIMYALGVGASIKDPKDLKFIYEGSSDFSCLPTFGVIIGQKSMMGGGLAEIPGLSINFAKVLHGEQYLELYKPLPRAGKLKCEAVVADVLDKGSGVVIIMDVYSYSEKELICHNQFSLFLVGSGGFGGKRTSDKVKVAVAIPNRPPDAVLTDTTSLNQAALYRLSGDWNPLHIDPNFASLAGFDKPILHGLCTFGFSARRVLQQFADNDVSRFKAIKARFAKPVYPGQTLQTEMWKEGNRIHFQTKVQETGDIVISNAYVDLAPTSGTSAKTPSEGGKLQSTFVFEEIGRRLKDIGPEVVKKVNAVFEWHITKGGNIGAKWTIDLKSGSGKVYQGPAKGAADTTIILSDEDFMEVVLGKLDPQKAFFSGRLKARGNIMLSQKLQMILKDYAKL train_WT_idx004111 train +reduced glutathione [Mg+2] MAMQKIFAREILDSRGNPTVEVDLHTAKGRFRAAVPSGASTGIYEALELRDGDKSRYLGKGVLKAVEHINKTLGPALLEKKLSVVDQEKVDKFMIELDGTENKSKFGANAILGVSLAVCKAGAAEKGVPLYRHIADLAGNHDLVLPVPAFNVINGGSHAGNKLAMQEFMILPVGASSFREAMRIGAEVYHHLKGVIKAKYGKDATNVGDEGGFAPNILENNEALELLKTAIQAAGYPDKVVIGMDVAASEFHRNGKYDLDFKSPDDPARHITGQKLGELYKSFIKNYPVVSIEDPFDQDDWATWTSFLSGVDIQIVGDDLTVTNPKRIAQAVEKKACNCLLLKVNQIGSVTESIQACKLAQSNGWGVMVSHRSGETEDTFIADLVVGLCTGQIKTGAPCRSERLAKYNQLMRIEEALGDKAVFAGRKFRNPKAK train_WT_idx004112 train +reduced glutathione [Mg+2] MAVSKVYARSVYDSRGNPTVEVELTTEKGVFRSIVPSGASTGVHEALEMRDGDKSKWMGKGVLHAVKNVNDVIAPAFVKANIDVKDQKAVDDFLISLDGTANKSKLGANAILGVSLAASRAAAAEKNVPLYKHLADLSKSKTSPYVLPVPFLNVLNGGSHAGGALALQEFMIAPTGAKTFAEALRIGSEVYHNLKSLTKKRYGASAGNVGDEGGVAPNIQTAEEALDLIVDAIKAAGHDGKIKIGLDCASSEFFKDGKYDLDFKNPNSDKSKWLTGPQLADLYHSLMKRYPIVSIEDPFAEDDWEAWSHFFKTAGIQIVADDLTVTNPKRIATAIEKKAADALLLKVNQIGTLSESIKAAQDSFAAGWGVMVSHRSGETEDTFIADLVVGLRTGQIKTGAPARSERLAKLNQLLRIEEELGDNAVFAGENFHHGDKL train_WT_idx004114 train +reduced glutathione C=C(OP(=O)(O)O)C(=O)O MAVSKVYARSVYDSRGNPTVEVELTTEKGVFRSIVPSGASTGVHEALEMRDGDKSKWMGKGVLHAVKNVNDVIAPAFVKANIDVKDQKAVDDFLISLDGTANKSKLGANAILGVSLAASRAAAAEKNVPLYKHLADLSKSKTSPYVLPVPFLNVLNGGSHAGGALALQEFMIAPTGAKTFAEALRIGSEVYHNLKSLTKKRYGASAGNVGDEGGVAPNIQTAEEALDLIVDAIKAAGHDGKIKIGLDCASSEFFKDGKYDLDFKNPNSDKSKWLTGPQLADLYHSLMKRYPIVSIEDPFAEDDWEAWSHFFKTAGIQIVADDLTVTNPKRIATAIEKKAADALLLKVNQIGTLSESIKAAQDSFAAGWGVMVSHRSGETEDTFIADLVVGLRTGQIKTGAPARSERLAKLNQLLRIEEELGDNAVFAGENFHHGDKL train_WT_idx004115 train +reduced glutathione [Mn+2] MAVSKVYARSVYDSRGNPTVEVELTTEKGVFRSIVPSGASTGVHEALEMRDGDKSKWMGKGVLHAVKNVNDVIAPAFVKANIDVKDQKAVDDFLISLDGTANKSKLGANAILGVSLAASRAAAAEKNVPLYKHLADLSKSKTSPYVLPVPFLNVLNGGSHAGGALALQEFMIAPTGAKTFAEALRIGSEVYHNLKSLTKKRYGASAGNVGDEGGVAPNIQTAEEALDLIVDAIKAAGHDGKIKIGLDCASSEFFKDGKYDLDFKNPNSDKSKWLTGPQLADLYHSLMKRYPIVSIEDPFAEDDWEAWSHFFKTAGIQIVADDLTVTNPKRIATAIEKKAADALLLKVNQIGTLSESIKAAQDSFAAGWGVMVSHRSGETEDTFIADLVVGLRTGQIKTGAPARSERLAKLNQLLRIEEELGDNAVFAGENFHHGDKL train_WT_idx004116 train +reduced glutathione O=C(O)[C@@H](CO)OP(=O)(O)O MAVSKVYARSVYDSRGNPTVEVELTTEKGVFRSIVPSGASTGVHEALEMRDGDKSKWMGKGVLHAVKNVNDVIAPAFVKANIDVKDQKAVDDFLISLDGTANKSKLGANAILGVSLAASRAAAAEKNVPLYKHLADLSKSKTSPYVLPVPFLNVLNGGSHAGGALALQEFMIAPTGAKTFAEALRIGSEVYHNLKSLTKKRYGASAGNVGDEGGVAPNIQTAEEALDLIVDAIKAAGHDGKIKIGLDCASSEFFKDGKYDLDFKNPNSDKSKWLTGPQLADLYHSLMKRYPIVSIEDPFAEDDWEAWSHFFKTAGIQIVADDLTVTNPKRIATAIEKKAADALLLKVNQIGTLSESIKAAQDSFAAGWGVMVSHRSGETEDTFIADLVVGLRTGQIKTGAPARSERLAKLNQLLRIEEELGDNAVFAGENFHHGDKL train_WT_idx004117 train +delta(l-2-aminoadipyl)-l-cysteinyl-d-valine [Co+2] MAVSKVYARSVYDSRGNPTVEVELTTEKGVFRSIVPSGASTGVHEALEMRDGDKSKWMGKGVLHAVKNVNDVIAPAFVKANIDVKDQKAVDDFLISLDGTANKSKLGANAILGVSLAASRAAAAEKNVPLYKHLADLSKSKTSPYVLPVPFLNVLNGGSHAGGALALQEFMIAPTGAKTFAEALRIGSEVYHNLKSLTKKRYGASAGNVGDEGGVAPNIQTAEEALDLIVDAIKAAGHDGKIKIGLDCASSEFFKDGKYDLDFKNPNSDKSKWLTGPQLADLYHSLMKRYPIVSIEDPFAEDDWEAWSHFFKTAGIQIVADDLTVTNPKRIATAIEKKAADALLLKVNQIGTLSESIKAAQDSFAAGWGVMVSHRSGETEDTFIADLVVGLRTGQIKTGAPARSERLAKLNQLLRIEEELGDNAVFAGENFHHGDKL train_WT_idx004118 train +nadh [Zn+2] MAVSKVYARSVYDSRGNPTVEVELTTEKGVFRSIVPSGASTGVHEALEMRDGDKSKWMGKGVLHAVKNVNDVIAPAFVKANIDVKDQKAVDDFLISLDGTANKSKLGANAILGVSLAASRAAAAEKNVPLYKHLADLSKSKTSPYVLPVPFLNVLNGGSHAGGALALQEFMIAPTGAKTFAEALRIGSEVYHNLKSLTKKRYGASAGNVGDEGGVAPNIQTAEEALDLIVDAIKAAGHDGKIKIGLDCASSEFFKDGKYDLDFKNPNSDKSKWLTGPQLADLYHSLMKRYPIVSIEDPFAEDDWEAWSHFFKTAGIQIVADDLTVTNPKRIATAIEKKAADALLLKVNQIGTLSESIKAAQDSFAAGWGVMVSHRSGETEDTFIADLVVGLRTGQIKTGAPARSERLAKLNQLLRIEEELGDNAVFAGENFHHGDKL train_WT_idx004119 train +nadh [Mn+2] MAMQKIFAREILDSRGNPTVEVDLHTAKGRFRAAVPSGASTGIYEALELRDGDKSRYLGKGVLKAVEHINKTLGPALLEKKLSVVDQEKVDKFMIELDGTENKSKFGANAILGVSLAVCKAGAAEKGVPLYRHIADLAGNHDLVLPVPAFNVINGGSHAGNKLAMQEFMILPVGASSFREAMRIGAEVYHHLKGVIKAKYGKDATNVGDEGGFAPNILENNEALELLKTAIQAAGYPDKVVIGMDVAASEFHRNGKYDLDFKSPDDPARHITGQKLGELYKSFIKNYPVVSIEDPFDQDDWATWTSFLSGVDIQIVGDDLTVTNPKRIAQAVEKKACNCLLLKVNQIGSVTESIQACKLAQSNGWGVMVSHRSGETEDTFIADLVVGLCTGQIKTGAPCRSERLAKYNQLMRIEEALGDKAVFAGRKFRNPKAK train_WT_idx004120 train +thymine C=C(OP(=O)(O)O)C(=O)O MSIQKVHAREILDSRGNPTIEVEITTGKGMFRSCVPSGASTGVHEAVELRDGDKKRYGGKGVLKAVENVNTIIGPALLGKNVLNQAELDEMMIKLDGTNNKGKLGANAILGCSMSICRAAAAEKGLPLYKYLAELTGHKEMTMPVPCFNVINGGAHAGNALAMQEFMICPTGATNFHEALRMAAETYQCLKVVIKAKYGQDATNVGDEGGFAPNVSGAREALDLLVEAIAKAGYTGKIEIAMDCAASEFYNEETKKYDLGKKIPADKKDPSLVKDVDGLIAEYVDYGKHYPIASIEDPFAEDDWAAWNKFTVEHGNFQIVGDDLLVTNPARVQMAMDKNACNSVLIKVNQIGTLTETFKTIKMAQEKGWGVMASHRSGETEDTFIADLVVGLNCKQIKTGAPCRSERLCKYNQLMRIEEELGNIPYAGKNWRNSTA train_WT_idx004121 train +thymine O=C(O)[C@@H](CO)OP(=O)(O)O MSIQKVHAREILDSRGNPTIEVEITTGKGMFRSCVPSGASTGVHEAVELRDGDKKRYGGKGVLKAVENVNTIIGPALLGKNVLNQAELDEMMIKLDGTNNKGKLGANAILGCSMSICRAAAAEKGLPLYKYLAELTGHKEMTMPVPCFNVINGGAHAGNALAMQEFMICPTGATNFHEALRMAAETYQCLKVVIKAKYGQDATNVGDEGGFAPNVSGAREALDLLVEAIAKAGYTGKIEIAMDCAASEFYNEETKKYDLGKKIPADKKDPSLVKDVDGLIAEYVDYGKHYPIASIEDPFAEDDWAAWNKFTVEHGNFQIVGDDLLVTNPARVQMAMDKNACNSVLIKVNQIGTLTETFKTIKMAQEKGWGVMASHRSGETEDTFIADLVVGLNCKQIKTGAPCRSERLCKYNQLMRIEEELGNIPYAGKNWRNSTA train_WT_idx004122 train +crotonoyl-coa O=C(O)[C@H](O)COP(=O)(O)O MAVSKVYARSVYDSRGNPTVEVELTTEKGVFRSIVPSGASTGVHEALEMRDGDKSKWMGKGVLHAVKNVNDVIAPAFVKANIDVKDQKAVDDFLISLDGTANKSKLGANAILGVSLAASRAAAAEKNVPLYKHLADLSKSKTSPYVLPVPFLNVLNGGSHAGGALALQEFMIAPTGAKTFAEALRIGSEVYHNLKSLTKKRYGASAGNVGDEGGVAPNIQTAEEALDLIVDAIKAAGHDGKIKIGLDCASSEFFKDGKYDLDFKNPNSDKSKWLTGPQLADLYHSLMKRYPIVSIEDPFAEDDWEAWSHFFKTAGIQIVADDLTVTNPKRIATAIEKKAADALLLKVNQIGTLSESIKAAQDSFAAGWGVMVSHRSGETEDTFIADLVVGLRTGQIKTGAPARSERLAKLNQLLRIEEELGDNAVFAGENFHHGDKL train_WT_idx004123 train +trans-oct-2-enoyl-coa O=C(O)[C@@H](CO)OP(=O)(O)O MAVSKVYARSVYDSRGNPTVEVELTTEKGVFRSIVPSGASTGVHEALEMRDEDKSKWMGKGVMNAVNNVNNVIAAAFVKANLDVKDQKAVDDFLLSLDGTANKSKLGANAILGVSMAAARAAAAEKNVPLYQHLADLSKSKTSPYVLPVPFLNVLNGGSHAGGALALQEFMIAPTGAKTFAEAMRIGSEVYHNLKSLTKKRYGASAGNVGDEGGVAPNIQTAEEALDLIVDAIKAAGHDGKVKIGLDCASSEFFKDGKYDLDFKNPESDKSKWLTGVELADMYHSLMKRYPIVSIEDPFAEDDWEAWSHFFKTAGIQIVADDLTVTNPARIATAIEKKAADALLLKVNQIGTLSESIKAAQDSFAANWGVMVSHRSGETEDTFIADLVVGLRTGQIKTGAPARSERLAKLNQLLRIEEELGDKAVYAGENFHHGDKL train_WT_idx004124 train +nadph [Mg+2] MSITKVHARTVYDSRGNPTVEVEITTENGLFRAIVPSGASTGIHEAVELRDGNKSEWMGKGVTKAVSNVNSIIGPALIKSELCVTNQKGIDELMISLDGTSNKSRLGANAILGVSLCVARAAAAQKGITLYKYIAELADARQDPFVIPVPFFNVLNGGAHAGGSLAMQEFKIAPVGAQSFAEAMRMGSEVYHHLKILAKEQYGPSAGNVGDEGGVAPDIDTAEDALDMIVEAINICGYEGRVKVGIDSAPSVFYKDGKYDLNFKEPNSDPSHWLSPAQLAEYYHSLLKKYPIISLEDPYAEDDWSSWSAFLKTVNVQIIADDLTCTNKTRIARAIEEKCANTLLLKLNQIGTLTESIEAANQAFDAGWGVMISHRSGETEDPFIADLVVGLRCGQIKSGALSRSERLAKYNELLRIEEELGDDCIYAGHRFHDGNKL train_WT_idx004125 train +trans-hexadec-2-enoyl-coa O=C(O)[C@@H](CO)OP(=O)(O)O MSITKVHARTVYDSRGNPTVEVEITTENGLFRAIVPSGASTGIHEAVELRDGNKSEWMGKGVTKAVSNVNSIIGPALIKSDLCVTNQKGIDELMISLDGTSNKSRLGANAILGVSLCVARAAAAQKGITLYKYIAELADARQDPFVIPVPFFNVLNGGAHAGGSLAMQEFKIAPVGAQSFAEAMRMGSEVYHHLKILAKEQYGPSAGNVGDEGGVAPDIDTAEDALDMIVKAINICGYEGRVKVGIDSAPSVFYKDGKYDLNFKEPNSDPSHWLSPAQLAEYYHSLLKKYPIISLEDPYAEDDWSSWSAFLKTVNVQIIADDLTCTNKTRIARAIEEKCANTLLLKLNQIGTLTESIEAANQAFDAGWGVMISHRSGETEDPFIADLVVGLRCGQIKSGALSRSERLAKYNELLRIEEELGDDCIYAGHRFHDGNKL train_WT_idx004126 train +nad+ CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O MPNHQNMLDNQTILITGGTGSFGKCFVRKVLDTTNAKKIIVYSRDELKQSEMAMEFNDPRMRFFIGDVRDLERLNYALEGVDICIHAAALKHVPIAEYNPLECIKTNIMGASNVINACLKNAISQVIALSTDKAANPINLYGATKLCSDKLFVSANNFKGSSQTQFSVVRYGNVVGSRGSVVPFFKKLVQNKASEIPITDIRMTRFWITLDEGVSFVLKSLKRMHGGEIFVPKIPSMKMTDLAKALAPNTPTKIIGIRPGEKLHEVMIPKDESHLALEFEDFFIIQPTISFQTPKDYTLTKLHEKGQKVAPDFEYSSHNNNQWLEPDDLLKLL train_WT_idx004128 train +l-dihydroorotate CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CCO MQQLNPSEISEIIKQRIESLDVTAQARNEGTIVSVSDGIVRIYGLADVMYGEMIEFPGGVYGMALNLEQDSVGAVVLGSYLTLAEGMSAKCTGRILEVPVGPELLGRVVDALGNPIDGKGPINAAASDAVEKVAPGVIWRKSVDQPVQTGYKSVDAMIPVGRGQRELIIGDRQIGKTALAVDAIINQKDSGIRCVYVAIGQKQSTIANVVRKLEEAGALANTIVVAASASESAALQFLAPYAGCTMGEYFRDRGEDALIVYDDLSKQAVAYRQISLLLRRPPGREAYPGDVFYLHSRLLERASRVSEEYVEKFTNGAVKGKTGSLTALPIIETQAGDVSAFVPTNVISITDGQIFLESAMFNSGIRPAVNAGISVSRVGGAAQTKIIKKLSGGIRTALAQYRELAAFAQFASDLDEATRKQLEHGQRVTELMKQKQYAPMSIAEMSVSLYAAERGFLQDVEVAKVISFEQALIAFFKRDHADLMAKINEKGDFNDEIDAGLKAGIEKFKATQTW train_WT_idx004129 train +l-dihydroorotate O=C(O)C1=CC(=O)[C@@H](O)[C@H](O)C1 MKYSLCTISFRHQLISFTDIVQFAYENGFEGIELWGTHAQNLYMQEYETTERELNCLKDKTLEITMISDYLDISLSADFEKTIEKCEQLAILANWFKTNKIRTFAGQKGSADFSQQERQEYVNRIRMICELFAQHNMYVLLETHPNTLTDTLPSTLELLGEVDHPNLKINLDFLHIWESGADPVDSFQQLRPWIQHYHFKNISSADYLHVFEPNNVYAAAGNRTGMVPLFEGIVNYDEIIQEVRDTDHFASLEWFGHNAKDILKAEMKVLTNRNLEVVTS train_WT_idx004130 train +nadh C/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MSADDLILHYFEDIKEGQSASLAKTISESDIYLFAGLSMDTNPAHVNEDYAQTTVFKTRIAHGMLSAGFISAVLGTRLPGPGAIYVNQSLKFKAPVRIGDTVTATVTVTGLVPEKKFVTFRTTCTVAGKVVIEGEATVMVPARG train_WT_idx004131 train +nadh N[C@@H](COP(=O)(O)O)C(=O)O MRIVVNLKPEEIPKHWYNVLADLPFKLDPPLDPETKQPISPEKLSVIFPMSLIEQEVSEERFIEIPEPVLKEYAVYRPTPLIRATFLEEYLQTPARIYYKYEGVSPTGSHKPNTAIAQAYYNKIEGVKRLVTETGAGQWGSALSYAGAKFGLEVKVFMVKVSYQQKPMRKYMMNLFGGKVTPSPSEETNFGRKILSEDPDNPGSLGIAISEALEVAVSDPNTKYSLGSVLNHVLLHQTVIGLEIKKQLELIGEKPDILLGCHGGGSNFGGTILPFVPDKLSGRDIRFVACEPAACPSLTKGNYDYDFGDTAGLTPLLKMYTLGKDFIPPKIHAGGLRYHGSAPIIARLVKEGLVEAQAFDQDETFEAAKIFAKLEGIIPAPESAHAIAGAIREAKKAKEEGKERVIVFTLSGHGLLDLTAYV train_WT_idx004132 train +nadp+ CCC/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MAALRALLPRVRAPLRPWLFCPVQRSFASSAAFEYIITAKKGRNSNVGLIQLNRPKALNALCNGLIVELNQALQAFEEDPAVGAIVLTGGEKVFAAGADIKEMQSLTFQNCYSGGFLSHWDQLTRVKKPVIAAVNGYALGGGCELAMMCDIIYAGEKAQFGQPEILIGTIPGAGGTQRLTRAVGKSLAMEMVLTGDRISAQDAKQAGLVSKIFPVETVVEEAIQCAEKIASNSKIVTAMAKESVNAAFEMTLAEGVKLEKKLFYSTFATEDRKEGMAAFVEKRKANFKDQ train_WT_idx004133 train +nadp+ O=C([O-])C[C@H](O)C(=O)[O-] MNTVRSEKDSMGAIDVPADKLWGAQTQRSLEHFRISTEKMPTSLIHALALTKRAAAKVNEDLGLLSEEKASAIRQAADEVLAGQHDDEFPLAIWQTGSGTQSNMNMNEVLANRASELLGGVRGMERKVHPNDDVNKSQSSNDVFPTAMHVAALLALRKQLIPQLKTLTQTLNEKSRAFADIVKIGRTHLQDATPLTLGQEISGWVAMLEHNLKHIEYSLPHVAELALGGTAVGTGLNTHPEYARRVADELAVITCAPFVTAPNKFEALATCDALVQAHGALKGLAASLMKIANDVRWLASGPRCGIGEISIPENEPGSSIMPGKVNPTQCEALTMLCCQVMGNDVAINMGGASGNFELNVFRPMVIHNFLQSVRLLADGMESFNKHCAVGIEPNRERINQLLNESLMLVTALNTHIGYDKAAEIAKKAHKEGLTLKAAALALGYLSEAEFDSWVRPEQMVGSMKAGR train_WT_idx004134 train +nadp+ O=C([O-])/C=C/C(=O)[O-] MSDFMTEQEFRIEHDTMGEVKVPAKALWQAQTQRAVENFPISGRGLESAQIRAMGLLKAACAQVNKDSGALDAEKADAIIAAGKEIASGKHDAEFPIDVFQTGSGTSSNMNTNEVIASIAKANGVEVHPNDHVNMGQSSNDTFPTATHVAATEAAVNDLIPGLKVLHESLAKKANEWSEVVKSGRTHLMDAVPVTLGQEFGGYARQIQLGIERVEATLPRLGELAIGGTAAGTGINTSADFGGKVVAELINLTDVKELKEAENHFEAQAARDALVEFSGAMRVIAVSLYKIANDIRLMGSGPLTGLGEIRLPDLQPGSSIMPGKVNPVLCETATQVSAQVIGNDAAVAFSGTQGQFELNVFIPVMARNVLESARLLANTSRVFATRLVDGIEPNEAHMKELAESSPSIVTPLNSAIGYEAAAKVAKTALAEGKTIRQTVIDLGLVDGEKLTEEELDKRLDVLAMAHTERENKF train_WT_idx004135 train +nadp+ O=C([O-])/C=C/C(=O)[O-] MYRALRLLARSRPLVRAPAAALASAPGLGGAAVPSFWPPNAARMASQNSFRIEYDTFGELKVPNDKYYGAQTVRSTMNFKIGGVTERMPTPVIKAFGILKRAAAEVNQDYGLDPKIANAIMKAADEVAEGKLNDHFPLVVWQTGSGTQTNMNVNEVISNRAIEMLGGELGSKIPVHPNDHVNKSQSSNDTFPTAMHIAAAIEVHEVLLPGLQKLHDALDAKSKEFAQIIKIGRTHTQDAVPLTLGQEFSGYVQQVKYAMTRIKAAMPRIYELAAGGTAVGTGLNTRIGFAEKVAAKVAALTGLPFVTAPNKFEALAAHDALVELSGAMNTTACSLMKIANDIRFLGSGPRSGLGELILPENEPGSSIMPGKVNPTQCEAMTMVAAQVMGNHVAVTVGGSNGHFELNVFKPMMIKNVLHSARLLGDASVSFTENCVVGIQANTERINKLMNESLMLVTALNPHIGYDKAAKIAKTAHKNGSTLKETAIELGYLTAEQFDEWVKPKDMLGPK train_WT_idx004137 train +nadp+ O=P(O)(O)OC[C@@H](O)[C@@H](O)c1c[nH]c2ccccc12 MERYESLFAQLKERKEGAFVPFVTLGDPGIEQSLKIIDTLIEAGADALELGIPFSDPLADGPTIQNATLRAFAAGVTPAQCFEMLALIRQKHPTIPIGLLMYANLVFNKGIDEFYAQCEKVGVDSVLVADVPVEESAPFRQAALRHNVAPIFICPPNADDDLLRQIASYGRGYTYLLSRAGVTGAENRAALPLNHLVAKLKEYNAAPPLQGFGISAPDQVKAAIDAGAAGAISGSAIVKIIEQHINEPEKMLAALKVFVQPMKAATRS train_WT_idx004139 train +nadp+ O=P(O)(O)OC[C@@H](O)[C@@H](O)c1c[nH]c2ccccc12 MKGFIAYIPAGFPDLETTRKILIALNELGITGVEIGVPFSDPVADGPVIQLAHSVALRNGVTIKKILEMLSEISVDYDLYLMSYLNPIVNYPEGKEKLLDELKKLGVKGLIIPDLPLREVKNVDIAYPIVPFVAPNTKDEEIDLINSVQAPFVYYISRYGVTGEREDLPFADHIKRVKERIKLPLFVGFGISRHEQVKKVWEIADGVIVGSALVRIMEENPKDEIPRKVVEKVKELLGK train_WT_idx004140 train +nadp+ O=P(O)(O)OC[C@@H](O)[C@@H](O)c1c[nH]c2ccccc12 MKGYFGPYGGQYVPEILMPALEELEAAYEEIMKDESFWKEFNDLLRDYAGRPTPLYFARRLSEKYGARIYLKREDLLHTGAHKINNAIGQVLLAKKMGKTRIIAETGAGQHGVATATAAALFGMECVIYMGEEDTIRQKPNVERMKLLGAKVVPVKSGSRTLKDAINEALRDWITNLQTTYYVIGSVVGPHPYPIIVRNFQKVIGEETKKQILEKEGRLPDYIVACVGGGSNAAGIFYPFIDSGVKLIGVEAGGEGLETGKHAASLLKGKIGYLHGSKTFVLQDDWGQVQVTHSVSAGLDYSGVGPEHAYWRETGKVLYDAVTDEEALDAFIELSRLEGIIPALESSHALAYLKKINIKGKVVVVNLSGRGDKDLESVLNHPYVRERIR train_WT_idx004141 train +nadp+ c1ccc2[nH]ccc2c1 MKGYFGPYGGQYVPEILMPALEELEAAYEEIMKDESFWKEFNDLLRDYAGRPTPLYFARRLSEKYGARIYLKREDLLHTGAHKINNAIGQVLLAKKMGKTRIIAETGAGQHGVATATAAALFGMECVIYMGEEDTIRQKPNVERMKLLGAKVVPVKSGSRTLKDAINEALRDWITNLQTTYYVIGSVVGPHPYPIIVRNFQKVIGEETKKQILEKEGRLPDYIVACVGGGSNAAGIFYPFIDSGVKLIGVEAGGEGLETGKHAASLLKGKIGYLHGSKTFVLQDDWGQVQVTHSVSAGLDYSGVGPEHAYWRETGKVLYDAVTDEEALDAFIELSRLEGIIPALESSHALAYLKKINIKGKVVVVNLSGRGDKDLESVLNHPYVRERIR train_WT_idx004142 train +nadp+ N[C@@H](CO)C(=O)O MRIVVNLKPEEIPKHWYNVLADLPFKLDPPLDPETKQPISPEKLSVIFPMSLIEQEVSEERFIEIPEPVLKEYAVYRPTPLIRATFLEEYLQTPARIYYKYEGVSPTGSHKPNTAIAQAYYNKIEGVKRLVTETGAGQWGSALSYAGAKFGLEVKVFMVKVSYQQKPMRKYMMNLFGGKVTPSPSEETNFGRKILSEDPDNPGSLGIAISEALEVAVSDPNTKYSLGSVLNHVLLHQTVIGLEIKKQLELIGEKPDILLGCHGGGSNFGGTILPFVPDKLSGRDIRFVACEPAACPSLTKGNYDYDFGDTAGLTPLLKMYTLGKDFIPPKIHAGGLRYHGSAPIIARLVKEGLVEAQAFDQDETFEAAKIFAKLEGIIPAPESAHAIAGAIREAKKAKEEGKERVIVFTLSGHGLLDLTAYV train_WT_idx004143 train +benzene dihydrodiol N[C@@H](CO)C(=O)O MKGYFGPYGGQYVPEILMPALEELEAAYEEIMKDESFWKEFNDLLRDYAGRPTPLYFARRLSEKYGARIYLKREDLLHTGAHKINNAIGQVLLAKKMGKTRIIAETGAGQHGVATATAAALFGMECVIYMGEEDTIRQKPNVERMKLLGAKVVPVKSGSRTLKDAINEALRDWITNLQTTYYVIGSVVGPHPYPIIVRNFQKVIGEETKKQILEKEGRLPDYIVACVGGGSNAAGIFYPFIDSGVKLIGVEAGGEGLETGKHAASLLKGKIGYLHGSKTFVLQDDWGQVQVTHSVSAGLDYSGVGPEHAYWRETGKVLYDAVTDEEALDAFIELSRLEGIIPALESSHALAYLKKINIKGKVVVVNLSGRGDKDLESVLNHPYVRERIR train_WT_idx004144 train +trans-1,2-dihydrobenzene-1,2-diol N[C@@H](CO)C(=O)O MKGFIAYIPAGFPDLETTRKILIALNELGITGVEIGVPFSDPVADGPVIQLAHSVALRNGVTIKKILEMLSEISVDYDLYLMSYLNPIVNYPEGKEKLLDELKKLGVKGLIIPDLPLREVKNVDIAYPIVPFVAPNTKDEEIDLINSVQAPFVYYISRYGVTGEREDLPFADHIKRVKERIKLPLFVGFGISRHEQVKKVWEIADGVIVGSALVRIMEENPKDEIPRKVVEKVKELLGK train_WT_idx004145 train +trans-1,2-dihydrobenzene-1,2-diol N[C@@H](CO)C(=O)O MPSETPQAEVGPTGCPHRSGPHSAKGSLEKGSPEDKEAKEPLWIRPDAPSRCTWQLGRPASESPHHHTAPAKSPKILPDILKKIGDTPMVRINKIGKKFGLKCELLAKCEFFNAGGSVKDRISLRMIEDAERDGTLKPGDTIIEPTSGNTGIGLALAAAVRGYRCIIVMPEKMSSEKVDVLRALGAEIVRTPTNARFDSPESHVGVAWRLKNEIPNSHILDQYRNASNPLAHYDTTADEILQQCDGKLDMLVASVGTGGTITGIARKLKEKCPGCRIIGVDPEGSILAEPEELNQTEQTTYEVEGIGYDFIPTVLDRTVVDKWFKSNDEEAFTFARMLIAQEGLLCGGSAGSTVAVAVKAAQELQEGQRCVVILPDSVRNYMTKFLSDRWMLQKGFLKEEDLTEKKPWWWHLRVQELGLSAPLTVLPTITCGHTIEILREKGFDQAPVVDEAGVILGMVTLGNMLSSLLAGKVQPSDQVGKVIYKQFKQIRLTDTLGRLSHILEMDHFALVVHEQIQYHSTGKSSQRQMVFGVVTAIDLLNFVAAQERDQK train_WT_idx004146 train +trans-1,2-dihydrobenzene-1,2-diol C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MPSETPQAEVGPTGCPHRSGPHSAKGSLEKGSPEDKEAKEPLWIRPDAPSRCTWQLGRPASESPHHHTAPAKSPKILPDILKKIGDTPMVRINKIGKKFGLKCELLAKCEFFNAGGSVKDRISLRMIEDAERDGTLKPGDTIIEPTSGNTGIGLALAAAVRGYRCIIVMPEKMSSEKVDVLRALGAEIVRTPTNARFDSPESHVGVAWRLKNEIPNSHILDQYRNASNPLAHYDTTADEILQQCDGKLDMLVASVGTGGTITGIARKLKEKCPGCRIIGVDPEGSILAEPEELNQTEQTTYEVEGIGYDFIPTVLDRTVVDKWFKSNDEEAFTFARMLIAQEGLLCGGSAGSTVAVAVKAAQELQEGQRCVVILPDSVRNYMTKFLSDRWMLQKGFLKEEDLTEKKPWWWHLRVQELGLSAPLTVLPTITCGHTIEILREKGFDQAPVVDEAGVILGMVTLGNMLSSLLAGKVQPSDQVGKVIYKQFKQIRLTDTLGRLSHILEMDHFALVVHEQIQYHSTGKSSQRQMVFGVVTAIDLLNFVAAQERDQK train_WT_idx004147 train +nadph N[C@@H](CCS)C(=O)O MPSETPQAEVGPTGCPHRSGPHSAKGSLEKGSPEDKEAKEPLWIRPDAPSRCTWQLGRPASESPHHHTAPAKSPKILPDILKKIGDTPMVRINKIGKKFGLKCELLAKCEFFNAGGSVKDRISLRMIEDAERDGTLKPGDTIIEPTSGNTGIGLALAAAVRGYRCIIVMPEKMSSEKVDVLRALGAEIVRTPTNARFDSPESHVGVAWRLKNEIPNSHILDQYRNASNPLAHYDTTADEILQQCDGKLDMLVASVGTGGTITGIARKLKEKCPGCRIIGVDPEGSILAEPEELNQTEQTTYEVEGIGYDFIPTVLDRTVVDKWFKSNDEEAFTFARMLIAQEGLLCGGSAGSTVAVAVKAAQELQEGQRCVVILPDSVRNYMTKFLSDRWMLQKGFLKEEDLTEKKPWWWHLRVQELGLSAPLTVLPTITCGHTIEILREKGFDQAPVVDEAGVILGMVTLGNMLSSLLAGKVQPSDQVGKVIYKQFKQIRLTDTLGRLSHILEMDHFALVVHEQIQYHSTGKSSQRQMVFGVVTAIDLLNFVAAQERDQK train_WT_idx004148 train +nadph [Zn+2] MTDLIQRPRRLRKSPALRAMFEETTLSLNDLVLPIFVEEEIDDYKAVEAMPGVMRIPEKHLAREIERIANAGIRSVMTFGISHHTDETGSDAWREDGLVARMSRICKQTVPEMIVMSDTCFCEYTSHGHCGVLCEHGVDNDATLENLGKQAVVAAAAGADFIAPSAAMDGQVQAIRQALDAAGFKDTAIMSYSTKFASSFYGPFREAAGSALKGDRKSYQMNPMNRREAIRESLLDEAQGADCLMVKPAGAYLDIVRELRERTELPIGAYQVSGEYAMIKFAALAGAIDEEKVVLESLGSIKRAGADLIFSYFALDLAEKKILR train_WT_idx004149 train +dihydroxyacetone CC(C)C(O)(CC(=O)O)C(=O)O MRSIIKGRVWKFGNNVDTDAILPARYLVYTKPEELAQFVMTGADPDFPKKVKPGDIIVGGKNFGCGSSREHAPLGLKGAGISCVIAESFARIFYRNAINVGLPLIECKGISEKVNEGDELEVNLETGEIKNLTTGEVLKGQKLPEFMMEILEAGGLMPYLKKKMAESQ train_WT_idx004150 train +9alpha,11beta-prostaglandin f2 CC(C)C(O)(CC(=O)O)C(=O)O MGMTIVEKILAKASGKKEVSPGDIVMANIDVAMVHDITGPLTVNTLKEYGIEKVWNPEKIVILFDHQVPADSIKAAENHILMRKFVKEQGIKYFYDIREGVCHQVLPEKGHVAPGEVVVGADSHTCTHGAFGAFATGIGSTDMAHVFATGKLWFKVPETIYFNITGDLQPYVTSKDVILSIIGEVGVDGATYKACQFGGETVKKMSIASRMTMTNMAIEMGGKTGIIEPDEKTIQYVKEAMKKHGTERPFEVIKGDEDAEFAEVYEIEADKIEPVFACPHNVDNVKQAREVAGKPIDQVFIGSCTNGRLEDLRMAIKIIEKHGGIADDVRVVVTPASREEYLKALKEGIIEKFLKYGCVVTNPSCSACMGSLYGVLGPGEVCVSTSNRNFRGRQGSLEAEIYLASPITAAACAVKGELVDPRDL train_WT_idx004151 train +nadph C/C(=C/C(=O)O)C(=O)O MRSIIKGRVWKFGNNVDTDAILPARYLVYTKPEELAQFVMTGADPDFPKKVKPGDIIVGGKNFGCGSSREHAPLGLKGAGISCVIAESFARIFYRNAINVGLPLIECKGISEKVNEGDELEVNLETGEIKNLTTGEVLKGQKLPEFMMEILEAGGLMPYLKKKMAESQ train_WT_idx004152 train +nadph C/C(=C/C(=O)O)C(=O)O MGMTIVEKILAKASGKKEVSPGDIVMANIDVAMVHDITGPLTVNTLKEYGIEKVWNPEKIVILFDHQVPADSIKAAENHILMRKFVKEQGIKYFYDIREGVCHQVLPEKGHVAPGEVVVGADSHTCTHGAFGAFATGIGSTDMAHVFATGKLWFKVPETIYFNITGDLQPYVTSKDVILSIIGEVGVDGATYKACQFGGETVKKMSIASRMTMTNMAIEMGGKTGIIEPDEKTIQYVKEAMKKHGTERPFEVIKGDEDAEFAEVYEIEADKIEPVFACPHNVDNVKQAREVAGKPIDQVFIGSCTNGRLEDLRMAIKIIEKHGGIADDVRVVVTPASREEYLKALKEGIIEKFLKYGCVVTNPSCSACMGSLYGVLGPGEVCVSTSNRNFRGRQGSLEAEIYLASPITAAACAVKGELVDPRDL train_WT_idx004153 train +nadph C[C@@](O)(CC(=O)O)C(=O)O MRSIIKGRVWKFGNNVDTDAILPARYLVYTKPEELAQFVMTGADPDFPKKVKPGDIIVGGKNFGCGSSREHAPLGLKGAGISCVIAESFARIFYRNAINVGLPLIECKGISEKVNEGDELEVNLETGEIKNLTTGEVLKGQKLPEFMMEILEAGGLMPYLKKKMAESQ train_WT_idx004154 train +androst-4-ene-3,17-dione C[C@@](O)(CC(=O)O)C(=O)O MGMTIVEKILAKASGKKEVSPGDIVMANIDVAMVHDITGPLTVNTLKEYGIEKVWNPEKIVILFDHQVPADSIKAAENHILMRKFVKEQGIKYFYDIREGVCHQVLPEKGHVAPGEVVVGADSHTCTHGAFGAFATGIGSTDMAHVFATGKLWFKVPETIYFNITGDLQPYVTSKDVILSIIGEVGVDGATYKACQFGGETVKKMSIASRMTMTNMAIEMGGKTGIIEPDEKTIQYVKEAMKKHGTERPFEVIKGDEDAEFAEVYEIEADKIEPVFACPHNVDNVKQAREVAGKPIDQVFIGSCTNGRLEDLRMAIKIIEKHGGIADDVRVVVTPASREEYLKALKEGIIEKFLKYGCVVTNPSCSACMGSLYGVLGPGEVCVSTSNRNFRGRQGSLEAEIYLASPITAAACAVKGELVDPRDL train_WT_idx004155 train +nadph O=C([O-])/C=C\C(=O)[O-] MIIKGRAHKFGDDVDTDAIIPGPYLRTTDPYELASHCMAGIDENFPKKVKEGDVIVAGENFGCGSSREQAVIAIKYCGIKAVIAKSFARIFYRNAINVGLIPIIANTDEIKDGDIVEIDLDKEEIVITNKNKTIKCETPKGLEREILAAGGLVNYLKKRKLIQSKKGVKT train_WT_idx004156 train +nadph O=C([O-])/C=C\C(=O)[O-] MTLVEKILSKKVGYEVCAGDSIEVEVDLAMTHDGTTPLAYKALKEMSDSVWNPDKIVVAFDHNVPPNTVKAAEMQKLALEFVKRFGIKNFHKGGEGICHQILAENYVLPNMFVAGGDSHTCTHGAFGAFATGFGATDMAYIYATGETWIKVPKTIRVDIVGKNENVSAKDIVLRVCKEIGRRGATYMAIEYGGEVVKNMDMDGRLTLCNMAIEMGGKTGVIEADEITYDYLKKERGLSDEDIAKLKKERITVNRDEANYYKEIEIDITDMEEQVAVPHHPDNVKPISDVEGTEINQVFIGSCTNGRLSDLREAAKYLKGREVHKDVKLIVIPASKKVFLQALKEGIIDIFVKAGAMICTPGCGPCLGAHQGVLAEGEICLSTTNRNFKGRMGHINSYIYLASPKIAAISAVKGYITNKLD train_WT_idx004157 train +nadph O=C([O-])/C=C(/CCC(=O)[O-])C(=O)[O-] MIIKGRAHKFGDDVDTDAIIPGPYLRTTDPYELASHCMAGIDENFPKKVKEGDVIVAGENFGCGSSREQAVIAIKYCGIKAVIAKSFARIFYRNAINVGLIPIIANTDEIKDGDIVEIDLDKEEIVITNKNKTIKCETPKGLEREILAAGGLVNYLKKRKLIQSKKGVKT train_WT_idx004158 train +dodecenoyl-coa O=C([O-])/C=C(/CCC(=O)[O-])C(=O)[O-] MTLVEKILSKKVGYEVCAGDSIEVEVDLAMTHDGTTPLAYKALKEMSDSVWNPDKIVVAFDHNVPPNTVKAAEMQKLALEFVKRFGIKNFHKGGEGICHQILAENYVLPNMFVAGGDSHTCTHGAFGAFATGFGATDMAYIYATGETWIKVPKTIRVDIVGKNENVSAKDIVLRVCKEIGRRGATYMAIEYGGEVVKNMDMDGRLTLCNMAIEMGGKTGVIEADEITYDYLKKERGLSDEDIAKLKKERITVNRDEANYYKEIEIDITDMEEQVAVPHHPDNVKPISDVEGTEINQVFIGSCTNGRLSDLREAAKYLKGREVHKDVKLIVIPASKKVFLQALKEGIIDIFVKAGAMICTPGCGPCLGAHQGVLAEGEICLSTTNRNFKGRMGHINSYIYLASPKIAAISAVKGYITNKLD train_WT_idx004159 train +(5z,13e)-11alpha-hydroxy-9,15-dioxoprost-13-enoate O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO MRIREIEPIVLTSKEKGSATWASIMIVTRVITENGEVGYGEAVPTLRVISVYNAIKQVSKAYIGKEVEEVEKNYHEWYKQDFYLARSFESATAVSAIDIASWDIIGKELGAPIHKLLGGKTRDRVPVYANGWYQDCVTPEEFAEKAKDVVKMGYKALKFDPFGPYYDWIDERGLREAEERVKAVREAVGDNVDILIEHHGRFNANSAIMIAKRLEKYNPGFMEEPVHHEDVIGLRKYKASTHLRVALGERLISEKETAFYVEEGLVNILQPDLTNIGGVTVGRSVIKIAEANDVEVAFHNAFGSIQNAVEIQLSAVTQNLYLLENFYDWFPQWKRDLVYNETPVEGGHVKVPYKPGLGVSINEKIIEQLRAEPIPLDVIEEPVWVVKGTWKNYGV train_WT_idx004160 train +nadph O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O MSSQFTTPVVTEMQVIPVAGHDSMLMNLSGAHAPFFTRNIVIIKDNSGHTGVGEIPGGEKIRKTLEDAIPLVVGKTLGEYKNVLTLVRNTFADRDAGGRGLQTFDLRTTIHVVTGIEAAMLDLLGQHLGVNVASLLGDGQQRSEVEMLGYLFFVGNRKATPLPYQSQPDDSCDWYRLRHEEAMTPDAVVRLAEAAYEKYGFNDFKLKGGVLAGEEEAESIVALAQRFPQARITLDPNGAWSLNEAIKIGKYLKGSLAYAEDPCGAEQGFSGREVMAEFRRATGLPTATNMIATDWRQMGHTLSLQSVDIPLADPHFWTMQGSVRVAQMCHEFGLTWGSHSNNHFDISLAMFTHVAAAAPGKITAIDTHWIWQEGNQRLTKEPFEIKGGLVQVPEKPGLGVEIDMDQVMKAHELYQKHGLGARDDAMGMQYLIPGWTFDNKRPCMVR train_WT_idx004161 train +4-hydroxy-2-nonenal O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-] MEALNQSQAATGAPVITDLKVVPVAGHDSMLLNLSGAHGPLFTRNILILTDSSGHVGVGEVPGGEGIRKTLEDARHLLINQSIGNYQSLLNKVRNAFADRDVGGRGLQTFDLRIAVHAVTAVESALLDLLGQHLQVPVAALLGEGQQRDAVEMLGYLFYVGDRNKTDLGYRSEHEADNEWFRLRNKEALTPESVVALAEAAYDRYGFKDFKLKGGVLRGEDEIAAVTALSERFPDARITLDPNGAWSLKEAVALCRDQHHVLAYAEDPCGAENGYSGREVMAEFRRSTGLRTATNMIATDWRQMGHAIQLQSVDIPLADPHFWTMQGSVRVAQMCNEWGLTWGSHSNNHFDISLAMFTHVAAAAPGNITAIDTHWIWQDGQRLTKEPLQIKGGLVEVPKKPGLGVELDWDALMKAHEVYKSMGLGARDDATAMRYLVSGWEFNNKRPCMVR train_WT_idx004163 train +delphinidin O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O MAASTPIIQSVRAIPVAGHDSMLLNLSGAHAPYFTRNLLVIEDNSGNIGVGEIPGGEKILATLNDAKSLILGQPIGEYKNLLKKIHQTFADRDSGGRGNQTFDLRTTVHVVTAYESALLDLLGKHLNVNVASLLGDGQQRDEVEVLGYLFFIGDRKQTSLDYATSTHLNHDWYQVRHEKALTPEAIQRLAEASYDRYGFKDFKLKGGVLHGEQEAEAVTAIARRFPDARVTLDPNGAWYLDEAIGLGKHLKGVLAYAEDPCGAEQGYSSREIMAEFKRATGLPTATNMIATDWREMSHSIQLQAVDIPLADPHFWTLEGSVRVSQLCNMYNLTWGSHSNNHFDVSLAMFTHVAAAAVGNVTAIDTHWIWQEGTDHLTKQPLEIKGGKIQVPSVPGLGVELDWDNINRAHELYKAKGLGARNDADAMQFMVPNWKFDHKKPCLVR train_WT_idx004164 train +l-arogenate [Mg+2] MATQSSPVITDMKVIPVAGHDSMLLNIGGAHNAYFTRNIVVLTDNAGHTGIGEAPGGDVIYQTLVDAIPMVLGQEVARLNKVVQQVHKGNQAADFDTFGKGAWTFELRVNAVAALEAALLDLLGKALNVPVCELLGPGKQREAITVLGYLFYIGDRTKTDLPYVENTPGNHEWYQLRHQKAMNSEAVVRLAEASQDRYGFKDFKLKGGVLPGEQEIDTVRALKKRFPDARITVDPNGAWLLDEAISLCKGLNDVLTYAEDPCGAEQGFSGREVMAEFRRATGLPVATNMIATNWREMGHAVMLNAVDIPLADPHFWTLSGAVRVAQLCDDWGLTWGCHSNNHFDISLAMFTHVGAAAPGNPTAIDTHWIWQEGDCRLTQNPLEIKNGKIAVPDAPGLGVELDWEQVQKAHEAYKRLPGGARNDAGPMQYLIPGWTFDRKRPVFGRH train_WT_idx004166 train +nadp+ O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O MATQSSPVITDMKVIPVAGHDSMLLNIGGAHNAYFTRNIVVLTDNAGHTGIGEAPGGDVIYQTLVDAIPMVLGQEVARLNKVVQQVHKGNQAADFDTFGKGAWTFELRVNAVAALEAALLDLLGKALNVPVCELLGPGKQREAITVLGYLFYIGDRTKTDLPYVENTPGNHEWYQLRHQKAMNSEAVVRLAEASQDRYGFKDFKLKGGVLPGEQEIDTVRALKKRFPDARITVDPNGAWLLDEAISLCKGLNDVLTYAEDPCGAEQGFSGREVMAEFRRATGLPVATNMIATNWREMGHAVMLNAVDIPLADPHFWTLSGAVRVAQLCDDWGLTWGCHSNNHFDISLAMFTHVGAAAPGNPTAIDTHWIWQEGDCRLTQNPLEIKNGKIAVPDAPGLGVELDWEQVQKAHEAYKRLPGGARNDAGPMQYLIPGWTFDRKRPVFGRH train_WT_idx004167 train +prephenate O=C(O)C(=O)CC1(C(=O)O)C=CC(O)C=C1 MNKAVIYTLPKGTYSEKATKKFLDYIDGDYKIDYCNSIYDVFERVDNNGLGVVPIENSIEGSVSLTQDLLLQFKDIKILGELALDIHHNLIGYDKNKIKTVISHPQALAQCRNYIKKHGWDVKAVESTAKAVKIVAESKDETLGAIGSKESAEHYNLKILDENIEDYKNNKTRFILIGKKVKFKYHPKNYKVSIVFELKEDKPGALYHILKEFAERNINLTRIESRPSKKRLGTYIFYIDFENNKEKLEEILKSLERHTTFINLLGKYPVFD train_WT_idx004171 train +nadh C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)[O-] MRTIIALETHDVRFPTSRELDGSDAMNPDPDYSAAYVVLRTDGAEDLAGYGLVFTIGRGNDVQTAAVAALAEHVVGLSVDKVIADLGAFARRLTNDSQLRWLGPEKGVMHMAIGAVINAAWDLAARAANKPLWRFIAELTPEQLVDTIDFRYLSDALTRDEALAILRDAQPQRAARTATLIEQGYPAYTTSPGWLGYSDEKLVRLAKEAVADGFRTIKLKVGANVQDDIRRCRLARAAIGPDIAMAVDANQRWDVGPAIDWMRQLAEFDIAWIEEPTSPDDVLGHAAIRQGITPVPVSTGEHTQNRVVFKQLLQAGAVDLIQIDAARVGGVNENLAILLLAAKFGVRVFPHAGGVGLCELVQHLAMADFVAITGKMEDRAIEFVDHLHQHFLDPVRIQHGRYLAPEVPGFSAEMHPASIAEFSYPDGRFWVEDLAASKAKA train_WT_idx004172 train +crotonoyl-coa O=C([O-])[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO MRTIIALETHDVRFPTSRELDGSDAMNPDPDYSAAYVVLRTDGAEDLAGYGLVFTIGRGNDVQTAAVAALAEHVVGLSVDKVIADLGAFARRLTNDSQLRWLGPEKGVMHMAIGAVINAAWDLAARAANKPLWRFIAELTPEQLVDTIDFRYLSDALTRDEALAILRDAQPQRAARTATLIEQGYPAYTTSPGWLGYSDEKLVRLAKEAVADGFRTIKLKVGANVQDDIRRCRLARAAIGPDIAMAVDANQRWDVGPAIDWMRQLAEFDIAWIEEPTSPDDVLGHAAIRQGITPVPVSTGEHTQNRVVFKQLLQAGAVDLIQIDAARVGGVNENLAILLLAAKFGVRVFPHAGGVGLCELVQHLAMADFVAITGKMEDRAIEFVDHLHQHFLDPVRIQHGRYLAPEVPGFSAEMHPASIAEFSYPDGRFWVEDLAASKAKA train_WT_idx004173 train +acryloyl-coa N#CN MSSSEVKANGWTAVPVSAKAIVDSLGKLGDVSSYSVEDIAFPAADKLVAEAQAFVKARLSPETYNHSMRVFYWGTVIARRLLPEQAKDLSPSTWALTCLLHDVGTAEAYFTSTRMSFDIYGGIKAMEVLKVLGSSTDQAEAVAEAIIRHEDVGVDGNITFLGQLIQLATLYDNVGAYDGIDDFGSWVDDTTRNSINTAFPRHGWCSWFACTVRKEESNKPWCHTTHIPQFDKQMEANTLMKPWE train_WT_idx004175 train +acryloyl-coa O=C(O)[C@H]1NCC[C@@H]1O MKISRSLSTVEVHTGGEAFRIVTSGLPRLPGDTIVQRRAWLKENADEIRRALMFEPRGHADMYGGYLTEPVSPTADFGVIFLHNEGYSDHCGHGVIALSTAAVELGWVQRTVPETRVGIDAPCGFIEAFVQWDGEHAGPVRFVNVPSFIWRRDVSVDTPSFGTVTGDIAYGGAFYFYVDGAPFDLPVREAAVEKLIRFGAEVKAAANAKYPVVHPEIPEINHIYGTIIANAPRHPGSTQANCCVFADREVDRSPTGSGTGGRVAQLYQRGVLAAGDTLVNESIVGTVFKGRVLRETMVGDIPAVIPEVEGSAHICGFANWIVDERDPLTYGFLVR train_WT_idx004176 train +propanoyl-coa C=C/C=C(/[O-])C(=O)O MTPQQREEAAQSLYQAMQSGKPIAPLRDTFPDMNVDDAYAIQSINTQRRISLGRRVVGRKIGLTSVVVQQQLGVDEPDFGALFDDMSFGDAETIPLSILHQPKVEAEIGFVLGRDLDTEQPTHQEVLQAVDYVVPALEIVGSRIADWNIKFVDTVADNASSGVYVLGSTPISPRGLDLSLVGMCLSRRGEPVSTGAGAACLGTPLNAVVWLARTMSRLGKPLRAGELILSGALGPMVAVKPGDVFECHINGVGSVRTEFESNQMNGVAA train_WT_idx004177 train +propanoyl-coa [Mn+2] MTPQQREEAAQSLYQAMQSGKPIAPLRDTFPDMNVDDAYAIQSINTQRRISLGRRVVGRKIGLTSVVVQQQLGVDEPDFGALFDDMSFGDAETIPLSILHQPKVEAEIGFVLGRDLDTEQPTHQEVLQAVDYVVPALEIVGSRIADWNIKFVDTVADNASSGVYVLGSTPISPRGLDLSLVGMCLSRRGEPVSTGAGAACLGTPLNAVVWLARTMSRLGKPLRAGELILSGALGPMVAVKPGDVFECHINGVGSVRTEFESNQMNGVAA train_WT_idx004178 train +propanoyl-coa C/C=C/C=C(/[O-])C(=O)O MTPQQREEAAQSLYQAMQSGKPIAPLRDTFPDMNVDDAYAIQSINTQRRISLGRRVVGRKIGLTSVVVQQQLGVDEPDFGALFDDMSFGDAETIPLSILHQPKVEAEIGFVLGRDLDTEQPTHQEVLQAVDYVVPALEIVGSRIADWNIKFVDTVADNASSGVYVLGSTPISPRGLDLSLVGMCLSRRGEPVSTGAGAACLGTPLNAVVWLARTMSRLGKPLRAGELILSGALGPMVAVKPGDVFECHINGVGSVRTEFESNQMNGVAA train_WT_idx004179 train +ferricenium hexafluorophosphate [Mg+2] MTPQQREEAAQSLYQAMQSGKPIAPLRDTFPDMNVDDAYAIQSINTQRRISLGRRVVGRKIGLTSVVVQQQLGVDEPDFGALFDDMSFGDAETIPLSILHQPKVEAEIGFVLGRDLDTEQPTHQEVLQAVDYVVPALEIVGSRIADWNIKFVDTVADNASSGVYVLGSTPISPRGLDLSLVGMCLSRRGEPVSTGAGAACLGTPLNAVVWLARTMSRLGKPLRAGELILSGALGPMVAVKPGDVFECHINGVGSVRTEFESNQMNGVAA train_WT_idx004180 train +ferricenium hexafluorophosphate O=C([O-])[C@@H](O)[C@H](O)C(=O)[O-] MSVRIVDVREITKPISSPIRNAYIDFTKMTTSLVAVVTDVVREGKRVVGYGFNSNGRYGQGGLIRERFASRILEADPKKLLNEAGDNLDPDKVWAAMMINEKPGGHGERSVAVGTIDMAVWDAVAKIAGKPLFRLLAERHGVKANPRVFVYAAGGYYYPGKGLSMLRGEMRGYLDRGYNVVKMKIGGAPIEEDRMRIEAVLEEIGKDAQLAVDANGRFNLETGIAYAKMLRDYPLFWYEEVGDPLDYALQAALAEFYPGPMATGENLFSHQDARNLLRYGGMRPDRDWLQFDCALSYGLCEYQRTLEVLKTHGWSPSRCIPHGGHQMSLNIAAGLGLGGNESYPDLFQPYGGFPDGVRVENGHITMPDLPGIGFEGKSDLYKEMKALAE train_WT_idx004181 train +ferricenium hexafluorophosphate N[C@@H](CC1(C(=O)O)C=CC(O)C=C1)C(=O)[O-] MAMHTVRLSPATQLHGGISSNLSPPNRKPNNSIVRYGCGSSKRFRIVTVLASLRENDANGRDNSVRAMEVKKIFEDSPLLPKPLSSNQLTESVSNGSRVRVAYQGVRGAYSESAAEKAYPNCEAVPCEEFDTAFEAVERWLVDRAVLPIENSLGGSIHRNYDLLLRHNLHIVGEVKLAVRHCLLANHGVNIEDLRRVLSHPQALAQCENTLTKLGLVREAVDDTAGAAKQIAFENLNDAAAVASEKAAKIYGLNIVAKDIQDDCDNVTRFLMLAREPIIPGTNRLFKTSIVFSLEEGPGVLFKALAVFALRQINLTKIESRPLRKHPLRASGGLKYFDYLFYVDFEASMADEVAQNALRHLEEFATFLRVLGSYPVDTTML train_WT_idx004182 train +nadph N[C@@H](CC1(C(=O)O)C=CC(O)C=C1)C(=O)[O-] MRTLLPSHTPATVTTAARRRHVIHCAGKRSDSFSINSSSSDWQSSCAILSSKVNSQEQSESLSSNSNGSSSYHVSAVNGHNNGAGVSDLNLVPFNNNQSIQSKKPLSISDLSPAPMHGSNLRVAYQGVPGAYSEAAAGKAYPNCQAIPCDQFEVAFQAVELWIADRAVLPVENSLGGSIHRNYDLLLRHRLHIVGEVQLPVHHCLIALPGVRKEFLTRVISHPQGLAQCEHTLTKLGLNVAREAVDDTAGAAEFIAANNIRDTAAIASARAAEIYGLEILEDGIQDDASNVTRFVMLAREPIIPRTDRPFKTSIVFAHEKGTCVLFKVLSAFAFRNISLTKIESRPNHNVPIRLVDEANVGTAKHFEYMFYIDFEASMAESRAQNALSEVQEFTSFLRVLGSYPMDMTSWSPSSSSSSSSTFSL train_WT_idx004183 train +udp-n-acetyl-3-(1-carboxyvinyl)-d-glucosamine N[C@@H](CC1(C(=O)O)C=CC(O)C=C1)C(=O)[O-] MQAATSCDLKFRSTDPTSRNKCFSHAIPKRVAVTCGYRSESFSFPNGVSVSRSDWQSSCAILSSKVASVENTGGLADKIAAVNGHTNGSVNLGLVAVESTNGKLAPAQPLTITDLSPAPLHGSSLRVAYQGVPGAYSEAAAGKAYPNCDAIPCDQFDVAFQAVELWIADRAVLPVENSLGGSIHRNYDLLLRHRLHIVGEVQIPVHHCLLALPGVRTDCVSRVISHPQALAQTEHSLDVLTPHAAREAFHDTAAAAEYISANDLHDTAAVASARAAELYNLQILADGIQDDPGNVTRFLMLAREPIIPRTDRPFKTSIVFAAQEHKGTSVLFKVLSAFAFRDISLTKIESRPHHNRPLRVVGDGSFGTSKNFEYMFYVDFEASMAEPRAQNALAEVQEYTSFLRVLGSYPMDMTPWSMTSTEEA train_WT_idx004184 train +na+ CCCCC[C@@H](/C=C/C=C\CCCCCCCC(=O)O)OO MASISTPFPISLHPKTVRSKPLKFRVLTRPIKASGSETPDLTVATRTGSKDLPIRNIPGNYGLPIVGPIKDRWDYFYDQGAEEFFKSRIRKYNSTVYRVNMPPGAFIAENPQVVALLDGKSFPVLFDVDKVEKKDLFTGTYMPSTELTGGYRILSYLDPSEPKHEKLKNLLFFLLKSSRNRIFPEFQATYSELFDSLEKELSLKGKADFGGSSDGTAFNFLARAFYGTNPADTKLKADAPGLITKWVLFNLHPLLSIGLPRVIEEPLIHTFSLPPALVKSDYQRLYEFFLESAGEILVEADKLGISREEATHNLLFATCFNTWGGMKILFPNMVKRIGRAGHQVHNRLAEEIRSVIKSNGGELTMGAIEKMELTKSVVYECLRFEPPVTAQYGRAKKDLVIESHDAAFKVKAGEMLYGYQPLATRDPKIFDRADEFVPERFVGEEGEKLLRHVLWSNGPETETPTVGNKQCAGKDFVVLVARLFVIEIFRRYDSFDIEVGTSPLGSSVNFSSLRKASF train_WT_idx004186 train +adp CCCCC/C=C\C=C\[C@H](CCCCCCCC(=O)O)OO MASISTPFPISLHPKTVRSKPLKFRVLTRPIKASGSETPDLTVATRTGSKDLPIRNIPGNYGLPIVGPIKDRWDYFYDQGAEEFFKSRIRKYNSTVYRVNMPPGAFIAENPQVVALLDGKSFPVLFDVDKVEKKDLFTGTYMPSTELTGGYRILSYLDPSEPKHEKLKNLLFFLLKSSRNRIFPEFQATYSELFDSLEKELSLKGKADFGGSSDGTAFNFLARAFYGTNPADTKLKADAPGLITKWVLFNLHPLLSIGLPRVIEEPLIHTFSLPPALVKSDYQRLYEFFLESAGEILVEADKLGISREEATHNLLFATCFNTWGGMKILFPNMVKRIGRAGHQVHNRLAEEIRSVIKSNGGELTMGAIEKMELTKSVVYECLRFEPPVTAQYGRAKKDLVIESHDAAFKVKAGEMLYGYQPLATRDPKIFDRADEFVPERFVGEEGEKLLRHVLWSNGPETETPTVGNKQCAGKDFVVLVARLFVIEIFRRYDSFDIEVGTSPLGSSVNFSSLRKASF train_WT_idx004187 train +l-gulono-1,4-lactone C[C@](O)(C(=O)[O-])[C@H](CC(=O)[O-])C(=O)[O-] MLEEYRKHVAERAAEGIAPKPLDANQMAALVELLKNPPAGEEEFLLDLLTNRVPPGVDEAAYVKAGFLAAIAKGEAKSPLLTPEKAIELLGTMQGGYNIHPLIDALDDAKLAPIAAKALSHTLLMFDNFYDVEEKAKAGNEYAKQVMQSWADAEWFLNRPALAEKLTVTVFKVTGETNTDDLSPAPDAWSRPDIPLHALAMLKNAREGIEPDQPGVVGPIKQIEALQQKGFPLAYVGDVVGTGSSRKSATNSVLWFMGDDIPHVPNKRGGGLCLGGKIAPIFFNTMEDAGALPIEVDVSNLNMGDVIDVYPYKGEVRNHETGELLATFELKTDVLIDEVRAGGRIPLIIGRGLTTKAREALGLPHSDVFRQAKDVAESDRGFSLAQKMVGRACGVKGIRPGAYCEPKMTSVGSQDTTGPMTRDELKDLACLGFSADLVMQSFCHTAAYPKPVDVNTHHTLPDFIMNRGGVSLRPGDGVIHSWLNRMLLPDTVGTGGDSHTRFPIGISFPAGSGLVAFAAATGVMPLDMPESVLVRFKGKMQPGITLRDLVHAIPLYAIKQGLLTVEKKGKKNIFSGRILEIEGLPDLKVEQAFELTDASAERSAAGCTIKLNKEPIIEYLNSNIVLLKWMIAEGYGDRRTLERRIQGMEKWLANPELLEADADAEYAAVIDIDLADIKEPILCAPNDPDDARPLSAVQGEKIDEVFIGSCMTNIGHFRAAGKLLDAHKGQLPTRLWVAPPTRMDAAQLTEEGYYSVFGKSGARIEIPGCSLCMGNQARVADGATVVSTSTRNFPNRLGTGANVFLASAELAAVAALIGKLPTPEEYQTYVAQVDKTAVDTYRYLNFNQLSQYTEKADGVIFQTAV train_WT_idx004188 train +l-galactono-1,4-lactone [Ca+2] MKMLNKLAGYLLPIMVLLNVAPCLGQVVASNETLYQVVKEVKPGGLVQIADGTYKDVQLIVSNSGKSGLPITIKALNPGKVFFTGDAKVELRGEHLILEGIWFKDGNRAIQAWKSHGPGLVAIYGSYNRITACVFDCFDEANSAYITTSLTEDGKVPQHCRIDHCSFTDKITFDQVINLNNTARAIKDGSVGGPAMYHRVDHCFFSNPQKPGNAGGGIRIGYYRNDIGRCLVDSNLFMRQDSEAEIITSKSQENVYYGNTYLNCQGTMNFRHGDHQVAINNFYIGNDQRFGYGGMFVWGSRHVIACNYFELSETIKSRGNAALYLNPGAMASEHALAFDMLIANNAFINVNGYAIHFNPLDERRKEYCAANRLKFETPHQLMLKGNLFFKDKPYVYPFFKDDYFIAGKNSWTGNVALGVEKGIPVNISANRSAYKPVKIKDIQPIEGIALDLNALISKGITGKPLSWDEVRPYWLKEMPGTYALTARLSADRAAKFKAVIKRNKEH train_WT_idx004189 train +l-galactono-1,4-lactone CC([O-])=N[C@@H]1[C@@H](O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)[C@@H](OS(=O)(=O)O)[C@@H](CO)O[C@H]1O MLILSFLCPAFLNAQIVTDERMFSFEEPQLPACITGVQSQLGISGAHYKDGKHSLEWTFEPNGRLELRKDLKFEKKDPTGKDLYLSAFIVWIYNEQPQDAAIEFEFLKDGRKCASFPFGINFKGWRAAWVCYERDMQGTPEEGMNELRIVAPDAKGRLFIDHLITATKVDARQQTADLQVPFVNAGTTNHWLVLYKHSLLKPDIELTPVSDKQRQEMKLLEKRFRDMIYTKGKVTEKEAETIRKKYDLYQITYKDGQVSGVPVFMVRASEAYERMIPDWDKDMLTKMGIEMRAYFDLMKRIAVAYNNSEAGSPIRKEMRRKFLAMYDHITDQGVAYGSCWGNIHHYGYSVRGLYPAYFLMKDVLREEGKLLEAERTLRWYAITNEVYPKPEGNGIDMDSFNTQTTGRIASILMMEDTPEKLQYLKSFSRWIDYGCRPAPGLAGSFKVDGGAFHHRNNYPAYAVGGLDGATNMIYLFSRTSLAVSELAHRTVKDVLLAMRFYCNKLNFPLSMSGRHPDGKGKLVPMHYAIMAIAGTPDGKGDFDKEMASAYLRLVSSDSSSAEQAPEYMPKVSNAQERKIAKRLVENGFRAEPDPQGNLSLGYGCVSVQRRENWSAVARGHSRYLWAAEHYLGHNLYGRYLAHGSLQILTAPPGQTVTPTTSGWQQEGFDWNRIPGVTSIHLPLDLLKANVLNVDTFSGMEEMLYSDEAFAGGLSQGKMNGNFGMKLHEHDKYNGTHRARKSFHFIDGMIVCLGSDIENTNMDYPTETTIFQLAVTDKAAHDYWKNNAGEGKVWMDHLGTGYYVPVAARFEKNFPQYSRMQDTGKETKGDWVSLIIDHGKAPKAGSYEYAILPGTDRKTMTAFAKKPAYSVLQQDRNAHILESPSDRITSYVLFETPQSLLPGGLLQRTDTSCLVMVRKESADKVLLTVAQPDLALYRGPSDEAFDKDGKRMERSIYSRPWIDNESGEIPVTVTLKGRWKVVETPYCKVVSEDKKQTVLRFLCKDGASYEVELEK train_WT_idx004190 train +l-galactono-1,4-lactone O=C(O)C1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O MRLQPLFVSLALAAPCALLPTASLSAAPAAAARQADTAPVLVTAAQWQQMASEGRRYPWFAKEQARTEATLKKMMKAGIDVPVPRDKGGGRTHEQHKRNYQALLAAGTLYRLTGDRAYVDYARDMLLQYAQLYPTLGPHPEGRGQIPGRVFWQVLNDSVWLVNAIQGYDAIRDALSAEDRNTIESKVFRPMAEFLVSEPKNYDQIHNHATWAVAATGMTGYVLRDQELVEKSLRGSQKDDKFGFLRQIDLLFSPDGYYEEGPYYQRYALAPFLLFANAIERNEPQRKIFARRDGVLLKAVDVLVQSSYGGLFFPINDAILDKGIDTEELVAGIGIAYARTGDDRLLSVAEQQKRLLLSPEGLQVAQALAANKAKPFDYHPMLLRDGPDGDRGGLAILRMNGERGQALVQKDTMQGMGHGHFDKLNWLFYDNGNPVVTDYGAARFLNVEAKRGGIYLAENRSWAKQTVAHNTLVVDEQSHFNGNWKRGEAHAPQVRFFQADADTQIASATMRDAYPGVAFTRTQALLRHPDLGLPVVLDLLQVHGDKAARYDLPLHFNGHIVTTGFEAEHFPSQRPVLGKDNGYQHLWLDARSKPGSEPRSLAWLLDGRFYTYRFGSSAPAQALLVESGANDPEFNLRREPALLQRVDGQKDVTFFSVLEPHGEYNGTAEYVHGADSRIREIVRTRGSDAEVIELRLASGARIALGVADNSATTSEHSVTVDGHVYRWNGSHARLDRSKGDGK train_WT_idx004191 train +l-galactono-1,4-lactone CC(C)=CCC/C(C)=C/COP(=O)(O)OP(=O)(O)O MSVISIVPLASKPCLYKSFISSTHEPKALRRPISTVGLCRRAKSVTASMSMSSSTALSDDGVQRRIGNHHSNLWDDNFIQSLSSPYGASSYAERAERLIGEVKEIFNRISMANGELVSHVDDLLQHLSMVDNVERLGIDRHFQTEIKVSLDYVYSYWSEKGIGPGRDIVCADLNTTALGFRLLRLHGYTMFPDVFEQFKDQMGRIACSTNQTERQISSILNLFRASLIAFPWEKVMEEAEIFSTAYLKEALQTIPVSSLSREIQYVLDYRWHSDLPRLETRTYIDILRENATNETLDMKTEKLLELAKVEFNIFNSLQQNELKCVSRWWKESGSPDLTFIRHRQVEFYTLVSGIDMEPKRSTFRINFVKICHFVTILDDMYDTFGTIDELRLFTAAVKRWDKSATECLPEYMKGVYIDLYETVNELAREAYKSQGRDTLNYARQALEDYLGSYLKEAEWISTGYIPTFEEYLVNGKVSSAHRIATLQPILMLDVPFPPHVLQEIDFPSKFNDLAGSILRLRGDTRCYQNDRARGEEASCISCYMKDNPGSTEEDALNHINGMIEKQIKELNWELLKPDKNVPISSKKHAFNISRGLHHFYKYRDGYTVANSETRNLVIKTVLEPVPM train_WT_idx004192 train +phenazine methosulfate CC(C)=CCC/C(C)=C/COP(=O)(O)OP(=O)(O)O MSVISIVPLASKSCLYKSLMSSTHELKALCRPIVTLGMCRRGKSVMASMSTGLTTAVSDDGVQRRIGDHHSNLWDDNFIQSLSSPYRASSYGETTNKLIGEVKEIFNSLSMADGGLMSPVDDLLQHLSMVDNVERLGIDRHFQTEIKVSLDYVYSYWSEKGIGSGRDIVCTDLNTTALGFRILRLHGYTVFPDVFEHLKDQMGRIACSANHTERQISSILNLFRASLIAFPGEKVMEEAEIFSATYLKEALQTIPVSSLSQEIQYVLQYRWHSNLPRLEARTYIDILQENTKNQMLDVNTEKVLELAKLEFNIFHSLQQNELKSVSRWWKDSGFPDLNFIRHRHVEFYTLVSGIDMEPKHSTFRLSFVKMCHLITVLDDMYDTFGTIDELRLFTAAVKRWDPSTTQCLPEYMKGVYIVLYETVNEMAKEAQKSQGRDTLNYVRQALEAYIGAYHKEAEWISTGYLPTFDEYFENGKASSGHRIATLQPTFMLDIPFPHHILQEIDFPSKFNDFACSILRLRGDTRCYQADMARGEEASCISCYMKDNPGSTQEDALNHINNMIEETIKKLNRELLKPDNNVPISSKKHAFDISRGLHHFYNYRDGYTVASNETKNLVIKTVLEPVPM train_WT_idx004193 train +protoporphyrinogen ix CC(C)=CCC/C(C)=C/COP(=O)(O)OP(=O)(O)O MPDSGTLGTPPPEQGPTPPTTLPDVPAPVIPSASVTSAASDFLAALHPPVTVPDPAPPPPPAPAAGNPPDTVTGDSVLQRILRGPTGPGTTSLAPAVRYGRQPGPEAPASAPPAAGRAVPGLYHHPVPEPDPVRVEEVSRRIKRWAEDEVQLYPEEWEGQFDGFSVGRYMVGCHPDAPTVDHLMLATRLMVAENAVDDCYCEDHGGSPVGLGGRLLLAHTAIDHFHSTAEYTPTWQASLAADAPRRAYDSAMGYFVRAATPSQSDRYRHDMARLHLGYLAEGAWAQTGHVPEVWEYLAMRQFNNFRPCPTITDTVGGYELPADLHARPDMQRVIALAGNATTIVNDLYSYTKELNSPGRHLNLPVVIAEREQLCERDAYLKAVEVHNELQHSFEAAAADLAEACPLPPVLRFLRGVAAWVDGNHDWHRTNTYRYSLPDFW train_WT_idx004194 train +protoporphyrinogen ix N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MTTKQICFADRCFNFAFGEHVLESVESYIPRDEFDQYIMISDSGVPDSIVHYAAEYFGKLAPVHILRFQGGEEYKTLSTVTNLQERAIALGANRRTAIVAVGGGLTGNVAGVAAGMMFRGIALIHVPTTFLAASDSVLSIKQAVNLTSGKNLVGFYYPPRFVFADTRILSESPPRQVKAGMCELVKNMLILENDNKEFTEDDLNSANVYSPKQLETFINFCISAKMSVLSEDIYEKKKGLIFEYGHTIGHAIELAEQGGITHGEAIAVGMIYAAKIANRMNLMPEHDVSAHYWLLNKIGALQDIPLKSDPDSIFHYLIHDNKRGYIKLDEDNLGMILLSGVGKPAMYNQTLLTPVRKTLIKEVIREGL train_WT_idx004195 train +protoporphyrinogen ix CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O MDSPTTQRPNMEIGRAFVNYHPSIWGEHFIAASPDVMRLDAHKGRGEELKEVVRNMFSTVNDPLLKMNLIDAIQRLGVAYHFEMEIDKALGQMYDDHINGKDDGFDLQTLALQFRLLRQQGYNVSSGVFAKFKDDEGNFSSILSKDTHGLLSLYEAAFLGTHGDDILDEAITFTTVHLKSTLPHVSAPLTKLVELALEIPLHRRMERLQTRFYISIYEEDRERNDVLLEFSKLEFLRLQSLHQRELRDISLWWKEMDLLAKLPFTRDRVLEGYFWTVGVYFEPHYSRARMIMTKMIAFATVMDDTYDVYGTLEELELLTATIERWNRGDMDQLPDYMKVIFIALLDGVDATEDDLTGEGKSYRIYYLKEAVKDLAKAYLAEARWVSSGYVPTSEEYMKVALISAVYPMLFVAFLIGMDEVVTKEVLEWAIHMPTMLRTCSIVARLMDDIPSNKLEQERKHVSSSVECYMKEHGTSYHESIQKLREMVASGWKDINKECLKPTPVPTAVINVILNFTRVLEIIYQHRDGYTDASVETKEHIASLFVDPIPL train_WT_idx004196 train +protoporphyrinogen ix [Mg+2] MALKVLSVATQMAIPSNLTTCLQPSHFKSSPKLLSSTNSSSRSRLRVYCSSSQLTTERRSGNYNPSRWDVNFIQSLLSDYKEDKHVIRASELVTLVKMELEKETDQIRQLELIDDLQRMGLSDHFQNEFKEILSSIYLDHHYYKNPFPKEERDLYSTSLAFRLLREHGFQVAQEVFDSFKNEEGEFKESLSDDTRGLLQLYEASFLLTEGETTLESAREFATKFLEEKVNEGGVDGDLLTRIAYSLDIPLHWRIKRPNAPVWIEWYRKRPDMNPVVLELAILDLNIVQAQFQEELKESFRWWRNTGFVEKLPFARDRLVECYFWNTGIIEPRQHASARIMMGKVNALITVIDDIYDVYGTLEELEQFTDLIRRWDINSIDQLPDYMQLCFLALNNFVDDTSYDVMKEKGVNVIPYLRQSWVDLADKYMVEARWFYGGHKPSLEEYLENSWQSISGPCMLTHIFFRVTDSFTKETVDSLYKYHDLVRWSSFVLRLADDLGTSVEEVSRGDVPKSLQCYMSDYNASEAEARKHVKWLIAEVWKKMNAERVSKDSPFGKDFIGCAVDLGRMAQLMYHNGDGHGTQHPIIHQQMTRTLFEPFA train_WT_idx004197 train +bilirubin CC(C)=CCC/C(C)=C/COP(=O)(O)OP(=O)(O)O MALKVLSVATQMAIPSNLTTCLQPSHFKSSPKLLSSTNSSSRSRLRVYCSSSQLTTERRSGNYNPSRWDVNFIQSLLSDYKEDKHVIRASELVTLVKMELEKETDQIRQLELIDDLQRMGLSDHFQNEFKEILSSIYLDHHYYKNPFPKEERDLYSTSLAFRLLREHGFQVAQEVFDSFKNEEGEFKESLSDDTRGLLQLYEASFLLTEGETTLESAREFATKFLEEKVNEGGVDGDLLTRIAYSLDIPLHWRIKRPNAPVWIEWYRKRPDMNPVVLELAILDLNIVQAQFQEELKESFRWWRNTGFVEKLPFARDRLVECYFWNTGIIEPRQHASARIMMGKVNALITVIDDIYDVYGTLEELEQFTDLIRRWDINSIDQLPDYMQLCFLALNNFVDDTSYDVMKEKGVNVIPYLRQSWVDLADKYMVEARWFYGGHKPSLEEYLENSWQSISGPCMLTHIFFRVTDSFTKETVDSLYKYHDLVRWSSFVLRLADDLGTSVEEVSRGDVPKSLQCYMSDYNASEAEARKHVKWLIAEVWKKMNAERVSKDSPFGKDFIGCAVDLGRMAQLMYHNGDGHGTQHPIIHQQMTRTLFEPFA train_WT_idx004198 train +fumarate [Mg+2] MATTQAQIQRPIANFSPSLWGDQFIKNDPGAKAAEKHCKAVEELKKEVMNMITAAGSNLVEAMNLIDTLERLGISYHFEKEIDQKLKHFFNLNKDYSDESYDLYTVSLHFRLFRQHGHRISSDIFGRWIDESGKFKEGLKTDGKGLLSLYEASYLRTRGETILDDALEFATATLNSIAPHLESPLSKQVVHALIQPLHYGNPRIEAHNFISIYEENQDKNEFLLRFAKLDYNLLQMLHKEELNEVSRWWKELDLVSKLPYARDRVVECFFWAMGVYHEPQYSRARIMLTKTITMTSIIDDTYDAYGVIEELDIFTEAIERWNMEEMKKLPEYIQPFYKALLELYEQFEEELAEEGRSYAAHYAIESLKELVRSYHVEAKWFIQGYLPPFEEYLKNALITCTYCYHTTTSLLGVESAVEEDFEWLANKPKMLVAGLLICRVIDDIATYEVEKERGQSATGIESYMRDNNATIEEAVAKFFEIATDAWKDINEECLMPSPYSRDVLMRILNLERIIDVTYKGNEDGYTQPEKVLKPHIIALFVDPIKM train_WT_idx004200 train +succinate CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O MATTQVEIQRPIANFSPSLWGDQFIKNDSGAKAAEKHCKAVEELKKEVMNMITAGGSNLVEAMNLIDTLERLGISYHFEKEIDQKLNHFFNLNTDYSDEFYDLYTVSLHFRLFRQHGHRISSDIFGRWIDESGKFKEGLKTDGKGLLSLYEASYLRTRGETILDDALEFATATLNSIAPHLESPLSKQVVHALIQPLHYGNPRIEAHNFISIYEENQDKNEFLLKFAKLDYNLLQMLHKEELHEVSRWWKELDLVSKLPYARDRVVECFFWAMGVYHEPQYSRARIMLTKTITMTSIIDDTYDAYGVIEELDIFTEAIERWNIEEMDRLPEYVKPFYKALLELYEQFEEELAEEGRSYAAHYAIESLKELVRSYHVEAKWFIQGYLPPFEEYLKNALITCTYCYHTTTSLLGVESAVEEDFQWLAKKPKMLVAGLLICRVIDDIATYEVEKERGQSATGIESYMRDNNATIEEAVAKFFEIATDAWKDINEECLMPSPYSRDVLMRILNLERIIDVTYKGNEDGYTQPEKVLKPHIIALFVDPIKM train_WT_idx004201 train +succinate CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O MATTQVEIQRPIANFSPSLWGDQFIKNDSGAKAAEKHCKAVEELKKEVMNMITAAESNLVEAMNLIDTLERLGISYHFEKEIDQKLNHFFSLNTDYSDESYDLYTVSLHFRLFRQHGHRISSDIFGRWIDESGKFKEGLKTDGKGLLSLYEASYLRTRGETILDDALEFATATLNSIAPHLESPLSKQVVHALIQPLHYGNPRIEAHNFISIYEENQDKNEFLLKFAKLDYNLLQMLHKEELHEVSRWWKELDLVSKLPYARDRVVECFFWAMGVYHEPQYSRARIMLTKTITMTSIIDDTYDAYGVIEELDIFTEAIERWNIEEMDRLPEYVKPFYKALLELYEQFEEELAEEGRSYAAHYAIESLKELVRSYHVEAKWFIQGYLPPFEEYLKNALITCTYCYHTTTSLLGVESAVEEDFQWLAKKPKMLVAGLLICRVIDDIATYEVEKERGQSATGIESYMRDNNATIEEAVAKFFEIATDAWKDINEECLMPSPYSRDVLMRILNLERIIDVTYKGNEDGYTQPEKVLKPHIIALFVDPIKM train_WT_idx004202 train +fumarate CC(C)=CCC/C(C)=C\COP(=O)(O)OP(=O)(O)O MSSCINPSTLATSVNGFKCLPLATNRAAIRIMAKNKPVQCLVSTKYDNLTVDRRSANYQPSIWDHDFLQSLNSNYTDETYKRRAEELKGKVKTAIKDVTEPLDQLELIDNLQRLGLAYHFEPEIRNILRNIHNHNKDYNWRKENLYATSLEFRLLRQHGYPVSQEVFSGFKDDKVGFICDDFKGILSLHEASYYSLEGESIMEEAWQFTSKHLKEMMITSNSKEEDVFVAEQAKRALELPLHWKAPMLEARWFIHVYEKREDKNHLLLELAKLEFNTLQAIYQEELKDISGWWKDTGLGEKLSFARNRLVASFLWSMGIAFEPQFAYCRRVLTISIALITVIDDIYDVYGTLDELEIFTDAVARWDINYALKHLPGYMKMCFLALYNFVNEFAYYVLKQQDFDMLLSIKHAWLGLIQAYLVEAKWYHSKYTPKLEEYLENGLVSITGPLIITISYLSGTNPIIKKELEFLESNPDIVHWSSKIFRLQDDLGTSSDEIQRGDVPKSIQCYMHETGASEEVAREHIKDMMRQMWKKVNAYTADKDSPLTRTTAEFLLNLVRMSHFMYLHGDGHGVQNQETIDVGFTLLFQPIPLEDKDMAFTASPGTKG train_WT_idx004204 train +fumarate CC(C)=CCC/C(C)=C/COP(=O)(O)OP(=O)(O)O MSSCINPSTLATSVNGFKCLPLATNRAAIRIMAKNKPVQCLVSTKYDNLTVDRRSANYQPSIWDHDFLQSLNSNYTDETYKRRAEELKGKVKTAIKDVTEPLDQLELIDNLQRLGLAYHFEPEIRNILRNIHNHNKDYNWRKENLYATSLEFRLLRQHGYPVSQEVFSGFKDDKVGFICDDFKGILSLHEASYYSLEGESIMEEAWQFTSKHLKEMMITSNSKEEDVFVAEQAKRALELPLHWKAPMLEARWFIHVYEKREDKNHLLLELAKLEFNTLQAIYQEELKDISGWWKDTGLGEKLSFARNRLVASFLWSMGIAFEPQFAYCRRVLTISIALITVIDDIYDVYGTLDELEIFTDAVARWDINYALKHLPGYMKMCFLALYNFVNEFAYYVLKQQDFDMLLSIKHAWLGLIQAYLVEAKWYHSKYTPKLEEYLENGLVSITGPLIITISYLSGTNPIIKKELEFLESNPDIVHWSSKIFRLQDDLGTSSDEIQRGDVPKSIQCYMHETGASEEVAREHIKDMMRQMWKKVNAYTADKDSPLTRTTAEFLLNLVRMSHFMYLHGDGHGVQNQETIDVGFTLLFQPIPLEDKDMAFTASPGTKG train_WT_idx004205 train +fumarate [Mg+2] MTQQPFQLPHFYLPHPARLNPHLDEARAHSTTWAREMGMLEGSGVWEQSDLEAHDYGLLCAYTHPDCDGPALSLITDWYVWVFFFDDHFLEKYKRSQDRLAGKAHLDRLPLFMPLDDAAGMPEPRNPVEAGLADLWTRTVPAMSADWRRRFAVATEHLLNESMWELSNINEGRVANPVEYIEMRRKVGGAPWSAGLVEYATAEVPAAVAGTRPLRVLMETFSDAVHLRNDLFSYQREVEDEGELSNGVLVLETFFGCTTQEAADLVNDVLTSRLHQFEHTAFTEVPAVALEKGLTPLEVAAVGAYTKGLQDWQSGGHEWHMRSSRYMNKGERPLAGWQALTGPGTSAADVGALLADAVAQRARSYTYVPFQKVGPSVIPDIRMPYPLELSPALDGARRHLSEWCREMGILSEGVWDEDKLESCDLPLCAAGLDPDATQDQLDLASGWLAFGTYGDDYYPLVYGHRRDLAAARLTTTRLSDCMPLDGEPVPPPGNAMERSLIDLWVRTTAGMTPEERRPLKKAVDDMTEAWLWELSNQIQNRVPDPVDYLEMRRATFGSDLTLGLCRAGHGPAVPPEVYRSGPVRSLENAAIDYACLLNDVFSYQKEIEYEGEIHNAVLVVQNFFGVDYPAALGVVQDLMNQRMRQFEHVVAHELPVVYDDFQLSEEARTVMRGYVTDLQNWMAGILNWHRNVPRYKAEYLAGRTHGFLPDRIPAPPVPRSSPALTH train_WT_idx004206 train +fumarate O=C(CO)COP(=O)(O)O MELTTRTLPARKHIALVAHDHCKQMLMSWVERHQPLLEQHVLYATGTTGNLISRATGMNVNAMLSGPMGGDQQVGALISEGKIDVLIFFWDPLNAVPHDPDVKALLRLATVWNIPVATNVATADFIIQSPHFNDAVDILIPDYQRYLADRLK train_WT_idx004207 train +l-dihydroorotate CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O MHAFPHGTTATPTAIAVPPSLRLPVIEAAFPRQLHPYWPKLQETTRTWLLEKRLMPADKVEEYADGLCYTDLMAGYYLGAPDEVLQAIADYSAWFFVWDDRHDRDIVHGRAGAWRRLRGLLHTALDSPGDHLHHEDTLVAGFADSVRRLYAFLPATWNARFARHFHTVIEAYDREFHNRTRGIVPGVEEYLELRRLTFAHWIWTDLLEPSSGCELPDAVRKHPAYRRAALLSQEFAAWYNDLCSLPKEIAGDEVHNLGISLITHHSLTLEEAIGEVRRRVEECITEFLAVERDALRFADELADGTVRGKELSGAVRANVGNMRNWFSSVYWFHHESGRYMVDSWDDRSTPPYVNNEAAGEK train_WT_idx004208 train +l-dihydroorotate O=C(O)C(=O)C[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MERIVVTLGERSYPITIASGLFNEPASFLPLKSGEQVMLVTNETLAPLYLDKVRGVLEQAGVNVDSVILPDGEQYKSLAVLDTVFTALLQKPHGRDTTLVALGGGVVGDLTGFAAASYQRGVRFIQVPTTLLSQVDSSVGGKTAVNHPLGKNMIGAFYQPASVVVDLDCLKTLPPRELASGLAEVIKYGIILDGAFFNWLEENLDALLRLDGPAMAYCIRRCCELKAEVVAADERETGLRALLNLGHTFGHAIEAEMGYGNWLHGEAVAAGMVMAARTSERLGQFSSAETQRIITLLKRAGLPVNGPREMSAQAYLPHMLRDKKVLAGEMRLILPLAIGKSEVRSGVSHELVLNAIADCQSA train_WT_idx004209 train +menadione [Mg+2] MKKPNGTNGASSSLEPPPSTFQPLCHPLVEEVSKEVDGYFLQHWNFPNEKARKKFVAAGFSRVTCLYFPKALDDRIHFACRLLTVLFLIDDLLEYMSFEEGSAYNEKLIPISRGDVLPDRSIPVEYIIYDLWESMRAHDREMADEILEPVFLFMRAQTDRTRARPMGLGGYLEYRERDVGKELLAALMRFSMGLKLSPSELQRVREIDANCSKHLSVVNDIYSYEKELYTSKTAHSEGGILCTSVQILAQEADVTAEAAKRVLFVMCREWELRHQLLVARLSAEGLETPGLAAYVEGLEYQMSGNELWSQTTLRYSVVVD train_WT_idx004210 train +l-dihydroorotate CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O MATSTETISSLAQPFVHLENPINSPLVKETIRPRNDTTITPPPTQWSYLCHPRVKEVQDEVDGYFLENWKFPSFKAVRTFLDAKFSEVTCLYFPLALDDRIHFACRLLTVLFLIDDVLEHMSFADGEAYNNRLIPISRGDVLPDRTKPEEFILYDLWESMRAHDAELANEVLEPTFVFMRAQTDRARLSIHELGHYLEYREKDVGKALLSALMRFSMGLRLSADELQDMKALEANCAKQLSVVNDIYSYDKEEEASRTGHKEGAFLCSAVKVLAEESKLGIPATKRVLWSMTREWETVHDEIVAEKIASPDGCSEAAKAYMKGLEYQMSGNEQWSKTTRRYN train_WT_idx004212 train +l-dihydroorotate CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O MRPTARQFTLPDLFSICPLQDATNPWYKQAAAESRAWINSYNIFTDRKRAFFIQGSNELLCSHVYAYAGYEQFRTCCDFVNLLFVVDEISDDQNGQDARATGRIFVNAMRDAHWDDGSILAKITHEFRERFVRLAGPKTVRRFADLCESYTDCVAREAELRERNQVLGLNDFIALRRQNSAVLLCYSLVEYILGIDLDDEVYEDPTFAKAYWAACDFVCWANDVYSYDMEQAKGHTGNNVVTVLMKEKDLSLQEASDYIGRECEKQMRDYLEAKSQLLQSTDLPQEAVRYIEALGYWMVGNLVWSFESQRYFGAQHERVKATHVVHLRPSSVLEASCDSDSDSDC train_WT_idx004213 train +l-dihydroorotate NCC(N)C(=O)O MHELIKYQFNTRRKKYGTGAALSLLNGNVGHEVLAFHKKLPNYAVTPLHNLAHLSQRLGLGSIHIKDESWRFGLNAFKGLGGSYAVGKYLADKLQCDINSLSFAALNTPEIKEKIKDCVFVTATDGNHGRGVAWAAEQLGLKAVVYMPKGSSLIRAENIRHHGAECTITDLNYDDAVRLAHRMAQTKGWVLLQDTAWTGYEEIPTWIMQGYMTLAVEAYEQLAETNSPLPTHLILQAGVGSFAGSVMGYFVEKMQENIPNIIVVEPHQANCLYQSAVMDDGQPHCVTGDMATIMAGLACGEPNIISWPIIRDNTSCFISADDCLAAKGMRISAAPRPGTDTPFISGESGAIGVGLLYELMNNMHYQDLANRLQLDASAHVLLISTEGDTSPDIYEDIVWNGRSA train_WT_idx004215 train +menadione N[C@@H](CO)C(=O)O MHELIKYQFNTRRKKYGTGAALSLLNGNVGHEVLAFHKKLPNYAVTPLHNLAHLSQRLGLGSIHIKDESWRFGLNAFKGLGGSYAVGKYLADKLQCDINSLSFAALNTPEIKEKIKDCVFVTATDGNHGRGVAWAAEQLGLKAVVYMPKGSSLIRAENIRHHGAECTITDLNYDDAVRLAHRMAQTKGWVLLQDTAWTGYEEIPTWIMQGYMTLAVEAYEQLAETNSPLPTHLILQAGVGSFAGSVMGYFVEKMQENIPNIIVVEPHQANCLYQSAVMDDGQPHCVTGDMATIMAGLACGEPNIISWPIIRDNTSCFISADDCLAAKGMRISAAPRPGTDTPFISGESGAIGVGLLYELMNNMHYQDLANRLQLDASAHVLLISTEGDTSPDIYEDIVWNGRSA train_WT_idx004216 train +fad N[C@@H](CO)C(=O)O MDGPVAEHAKQEPFHVVTPLLESWALSQVAGMPVFLKCENVQPSGSFKIRGIGHFCQEMAKKGCRHLVCSSGGNAGIAAAYAARKLGIPATIVLPESTSLQVVQRLQGEGAEVQLTGKVWDEANLRAQELAKRDGWENVPPFDHPLIWKGHASLVQELKAVLRTPPGALVLAVGGGGLLAGVVAGLLEVGWQHVPIIAMETHGAHCFNAAITAGKLVTLPDITSVAKSLGAKTVAARALECMQVCKIHSEVVEDTEAVSAVQQLLDDERMLVEPACGAALAAIYSGLLRRLQAEGCLPPSLTSVVVIVCGGNNINSRELQALKTHLGQV train_WT_idx004219 train +fad N[C@H](CO)C(=O)O MSDVLSQYKGCSVRDLPTPNFVINEEKFDKNCTTMLNNVEKLSQECGVPIKFRAHVKTHKTAKGTLKQLGHGLPLAKRTTRAILVSTLKEAEELLNYQDRQCSDYIDDITYSLPCCVPEFIPLLSNLSRRVNNFQVFVDNIEHLENLKNFGRPASGKKWSVFIKVDMGTKRAGLAFDSPEFLSLLKKLTSSEIKEVIEPYGFYAHAGHSYSSTSINDTQNLLMEEVKAVNSAAKVLCSVDPQFDPSKLTLSVGATPTSNSLKLDNKSTLVKFITTQLVSTLEIHCGNYCMYDLQQVATGCVQDHELSGFVLGTVLSSYPSRGELLSNTGVMCLTREASSIKGFGICADLEHVLKSESFSREWYVARVSQEHGILRPIRNWNETTPLKLGSKIAVLPQHACITMGQFPYYFVVNSEGIVNDVWLPFQKW train_WT_idx004220 train +butanoyl-coa N[C@H](CCl)C(=O)O MSDVLSQYKGCSVRDLPTPNFVINEEKFDKNCTTMLNNVEKLSQECGVPIKFRAHVKTHKTAKGTLKQLGHGLPLAKRTTRAILVSTLKEAEELLNYQDRQCSDYIDDITYSLPCCVPEFIPLLSNLSRRVNNFQVFVDNIEHLENLKNFGRPASGKKWSVFIKVDMGTKRAGLAFDSPEFLSLLKKLTSSEIKEVIEPYGFYAHAGHSYSSTSINDTQNLLMEEVKAVNSAAKVLCSVDPQFDPSKLTLSVGATPTSNSLKLDNKSTLVKFITTQLVSTLEIHCGNYCMYDLQQVATGCVQDHELSGFVLGTVLSSYPSRGELLSNTGVMCLTREASSIKGFGICADLEHVLKSESFSREWYVARVSQEHGILRPIRNWNETTPLKLGSKIAVLPQHACITMGQFPYYFVVNSEGIVNDVWLPFQKW train_WT_idx004221 train +pentanoyl-coa C[C@H](O)[C@@H](N)C(=O)O MSDVLSQYKGCSVRDLPTPNFVINEEKFDKNCTTMLNNVEKLSQECGVPIKFRAHVKTHKTAKGTLKQLGHGLPLAKRTTRAILVSTLKEAEELLNYQDRQCSDYIDDITYSLPCCVPEFIPLLSNLSRRVNNFQVFVDNIEHLENLKNFGRPASGKKWSVFIKVDMGTKRAGLAFDSPEFLSLLKKLTSSEIKEVIEPYGFYAHAGHSYSSTSINDTQNLLMEEVKAVNSAAKVLCSVDPQFDPSKLTLSVGATPTSNSLKLDNKSTLVKFITTQLVSTLEIHCGNYCMYDLQQVATGCVQDHELSGFVLGTVLSSYPSRGELLSNTGVMCLTREASSIKGFGICADLEHVLKSESFSREWYVARVSQEHGILRPIRNWNETTPLKLGSKIAVLPQHACITMGQFPYYFVVNSEGIVNDVWLPFQKW train_WT_idx004222 train +fad N[C@H](CO)C(=O)O MQDTLLTLDTPAAVIDLDRMQRNIARMQQRMDAQGVRLRPHVKTSKSVPVAAAQRAAGASGITVSTLKEAEQFFAAGTTDILYAVSMAPHRLPQALQLRRRGCDLKLIVDSVAAAQAIAAFGREQGEAFEVWIEIDTDGHRSGVGADDTPLLLAIGRTLHDGGMRLGGVLTHAGSSYELDTPEALQALAERERAGCVQAAEALRAAGLPCPVVSVGSTPTALAASRLDGVTEVRAGVYVFFDLVMRNIGVCAAEDVALSVLATVIGHQADKGWAIVDAGWMAMSRDRGTARQKQDFGYGQVCDLQGRVMPGFVLTGANQEHGILARADGAAEADIATRFPLGTRLRILPNHACATGAQFPAYQALAADGSVQTWERLHGW train_WT_idx004223 train +pentanoyl-coa C[C@@H](O)[C@H](N)C(=O)O MDGPVAEHAKQEPFHVVTPLLESWALSQVAGMPVFLKCENVQPSGSFKIRGIGHFCQEMAKKGCRHLVCSSGGNAGIAAAYAARKLGIPATIVLPESTSLQVVQRLQGEGAEVQLTGKVWDEANLRAQELAKRDGWENVPPFDHPLIWKGHASLVQELKAVLRTPPGALVLAVGGGGLLAGVVAGLLEVGWQHVPIIAMETHGAHCFNAAITAGKLVTLPDITSVAKSLGAKTVAARALECMQVCKIHSEVVEDTEAVSAVQQLLDDERMLVEPACGAALAAIYSGLLRRLQAEGCLPPSLTSVVVIVCGGNNINSRELQALKTHLGQV train_WT_idx004225 train +hexanoyl-coa N[C@@H](Cc1ccc(O)cc1)C(=O)O MEINGAHKSNGGGVDAMLCGGDIKTKNMVINAEDPLNWGAAAEQMKGSHLDEVKRMVAEFRKPVVNLGGETLTIGQVAAISTIGNSVKVELSETARAGVNASSDWVMESMNKGTDSYGVTTGFGATSHRRTKNGVALQKELIRFLNAGIFGSTKETSHTLPHSATRAAMLVRINTLLQGFSGIRFEILEAITSFLNNNITPSLPLRGTITASGDLVPLSYIAGLLTGRPNSKATGPNGEALTAEEAFKLAGISSGFFDLQPKEGLALVNGTAVGSGMASMVLFETNVLSVLAEILSAVFAEVMSGKPEFTDHLTHRLKHHPGQIEAAAIMEHILDGSSYMKLAQKLHEMDPLQKPKQDRYALRTSPQWLGPQIEVIRYATKSIEREINSVNDNPLIDVSRNKAIHGGNFQGTPIGVSMDNTRLAIAAIGKLMFAQFSELVNDFYNNGLPSNLTASRNPSLDYGFKGAEIAMASYCSELQYLANPVTSHVQSAEQHNQDVNSLGLISSRKTSEAVDILKLMSTTFLVAICQAVDLRHLEENLRQTVKNTVSQVAKKVLTTGVNGELHPSRFCEKDLLKVVDREQVYTYADDPCSATYPLIQKLRQVIVDHALINGESEKNAVTSIFHKIGAFEEELKAVLPKEVEAARAAYDNGTSAIPNRIKECRSYPLYRFVREELGTELLTGEKVTSPGEEFDKVFTAICEGKIIDPMMECLNEWNGAPIPIC train_WT_idx004226 train +phenazine methosulfate N[C@@H](Cc1ccccc1)C(=O)O MLAMSPPKPAVELDRHIDLDQAHAVASGGARIVLAPPARDRCRASEARLGAVIREARHVYGLTTGFGPLANRLISGENVRTLQANLVHHLASGVGPVLDWTTARAMVLARLVSIAQGASGASEGTIARLIDLLNSELAPAVPSRGTVGASGDLTPLAHMVLCLQGRGDFLDRDGTRLDGAEGLRRGRLQPLDLSHRDALALVNGTSAMTGIALVNAHACRHLGNWAVALTALLAECLRGRTEAWAAALSDLRPHPGQKDAAARLRARVDGSARVVRHVIAERRLDAGDIGTEPEAGQDAYSLRCAPQVLGAGFDTLAWHDRVLTIELNAVTDNPVFPPDGSVPALHGGNFMGQHVALTSDALATAVTVLAGLAERQIARLTDERLNRGLPPFLHRGPAGLNSGFMGAQVTATALLAEMRATGPASIHSISTNAANQDVVSLGTIAARLCREKIDRWAEILAILALCLAQAAELRCGSGLDGVSPAGKKLVQALREQFPPLETDRPLGQEIAALATHLLQQSPV train_WT_idx004227 train +3-methylbutanoyl-coa N[C@@H](Cc1ccc(O)cc1)C(=O)O MKITGSNLSIYDVADVCMKRATVELDPSQLERVAVAHERTQAWGEAQHPIYGVNTGFGELVPVMIPRQHKRELQENLIRSHAAGGGEPFADDVVRAIMLARLNCLMKGYSGASVETVKLLAEFINRGIHPVIPQQGSLGASGDLSPLSHIALALIGEGTVSFKGQVRKTGDVLREEGLKPLELGFKGGLTLINGTSAMTGAACVALGRAYHLFRLALLATADFVQCLGGSTGPFEERGHLPKNHSGQVIVAREIRKLLAGSQLTSDHQDLMKEMVARSGVGNDVVDTGVYLQDAYTLRAVPQILGPVLDTLDFARKLIEEELNSTNDNPLIFDVPEQTFHGANFHGQYVAMACDYLNIAVTEIGVLAERQLNRLVDPNINGKLPPFLASAHSGLLCGFEGGQYLATSIASENLDLAAPSSIKSLPSNGSNQDVVSMGTTSARKSLRLCENVGTIVSTLIAACNQAGHILGNERFSPPIRELHGELSRSVPLYQDDSPIFELFQTVRAFVGGDGFRAHLVTHLDLAATTASS train_WT_idx004228 train +3-methylbutanoyl-coa N[C@@H](Cc1ccc(O)cc1)C(=O)O MPHAHPADIDGHHLTPDTVAAIARGQRAAIVPEPVLGKVADARARFEQVAAANVPIYGVSTGFGELVHNWVDIEHGRALQENLLRSHCAGVGPLFSRDEVRAMMVARANALARGYSAVRPAVIEQLLKYLEAGITPAVPQVGSLGASGDLAPLSHVAITLIGEGKVLTEDGGTAPTAEVLRERGITPLALAYKEGLALINGTSAMTGVSCLLLETLRAQVQQAEIIAALALEGLSASADAFMAHGHDIAKPHPGQIRSAANMRALLADSARLSGHGELSAEMKTRAGEAKNTGTGVFIQKAYTLRCIPQVLGAVRDTLDHCATVVERELNSSNDNPLFFEDGELFHGGNFHGQQVAFAMDFLAIAATQLGVVSERRLNRLLSPHLNNNLPAFLAAANEGLSCGFAGAQYPATALIAENRTICSPASIQSVPSNGDNQDVVSMGLIAARNARRILDNNQYILALELLASCQAAELAGAVEQLAPAGRAVFAFVRERVPFLSIDRYMTDDIEAMAALLRQGALVEVVRGAGIELA train_WT_idx004229 train +glutaryl-coa N[C@@H](Cc1ccc(O)cc1)C(=O)O MALTQVETEIVPVSVDGETLTVEAVRRVAEERATVDVPAESIAKAQKSREIFEGIAEQNIPIYGVTTGYGEMIYMQVDKSKEVELQTNLVRSHSAGVGPLFAEDEARAIVAARLNTLAKGHSAVRPIILERLAQYLNEGITPAIPEIGSLGASGDLAPLSHVASTLIGEGYVLRDGRPVETAQVLAERGIEPLELRFKEGLALINGTSGMTGLGSLVVGRALEQAQQAEIVTALLIEAVRGSTSPFLAEGHDIARPHEGQIDTAANMRALMRGSGLTVEHADLRRELQKDKEAGKDVQRSEIYLQKAYSLRAIPQVVGAVRDTLYHARHKLRIELNSANDNPLFFEGKEIFHGANFHGQPIAFAMDFVTIALTQLGVLAERQINRVLNRHLSYGLPEFLVSGDPGLHSGFAGAQYPATALVAENRTIGPASTQSVPSNGDNQDVVSMGLISARNARRVLSNNNKILAVEYLAAAQAVDISGRFDGLSPAAKATYEAVRRLVPTLGVDRYMADDIELVADALSRGEFLRAIARETDIQLR train_WT_idx004230 train +glutaryl-coa N[C@@H](Cc1ccccc1)C(=O)O MNITSLQQNITRSWQIPFTNSSDSIVTVGDRNLTIDEVVNVARHGTQVRLTDNADVIRGVQASCDYINNAVETAQPIYGVTSGFGGMADVVISREQAAELQTNLIWFLKSGAGNKLSLADVRAAMLLRANSHLYGASGIRLELIQRIETFLNAGVTPHVYEFGSIGASGDLVPLSYITGALIGLDPSFTVDFDGKEMDAVTALSRLGLPKLQLQPKEGLAMMNGTSVMTGIAANCVYDAKVLLALTMGVHALAIQGLYGTNQSFHPFIHQCKPHPGQLWTADQMFSLLKDSSLVREELDGKHEYRGKDLIQDRYSLRCLAQFIGPIVDGVSEITKQIEVEMNSVTDNPLIDVENQVSYHGGNFLGQYVGVTMDRLRYYIGLLAKHIDVQIALLVSPEFSNGLPPSLVGNSDRKVNMGLKGLQISGNSIMPLLSFYGNSLADRFPTHAEQFNQNINSQGYISANLTRRSVDIFQNYMAIALMFGVQAVDLRTYKMKGHYDARTCLSPNTVQLYTAVCEVVGKPLTSVRPYIWNDNEQCLDEHIARISADIAGGGLIVQAVEHIFSSLKST train_WT_idx004231 train +glutaryl-coa N[C@@H](Cc1ccccc1)C(=O)O MAGVAQNGHQEMDFCMKVDPLNWEMAADSLKGSHLDEVKKMVAEFRKPVVKLGGETLTVAQVAAIAAKDNVKTVKVELSEGARAGVKASSDWVMDSMGKGTDSYGVTTGFGATSHRRTKNGGALQKELIRFLNAGVFGNGTESCHTLPQSGTRAAMLVRINTLLQGYSGIRFEILEAITKLLNHNVTPCLPLRGTITASGDLVPLSYIAGLLTGRPNSKAVGPNGETLNAEEAFRVAGVNGGFFELQPKEGLALVNGTAVGSGLASMVLFDANVLAVFSEVLSAIFAEVMNGKPEFTDHLTHKLKHHPGQIEAAAIMEHILDGSSYVKAAQKLHETDPLQKPKQDRYALRTSPQWLGPQIEVIRSATKMIEREINSVNDNPLIDVSRNKALHGGNFQGTPIGVSMDNARLALASIGKLMFGQFSELVNDYYNNGLPSNLTAGRNPSLDYGFKGSEIAMASYCSELQFLANPVTNHVQSAEQHNQDVNSLDLISARKTAEAVDILKLMSSTYLVALCQAIDLRHLEENLRNAVKNTVSQVAKRTLTMGTNGELHPSRFCEKDLLRVVDREYVFAYADDACSANYPLMQKLRQVLVDHALQNGENEKNANSSIFQKILAFEDELKAVLPKEVESARAALESGNPAIANRIKECRSYPLYRFVRGELGAELLTGEKVRSPGEECDKVFTAMCNGQIIDSLLECLKEWNGAPLPIC train_WT_idx004232 train +glutaryl-coa N[C@@H](Cc1ccccc1)C(=O)O MASNGHVNGGENFELCKKSADPLNWEMAAESLRGSHLDEVKKMVSEFRKPMVKLGGESLTVAQVAAIAVRDKSANGVKVELSEEARAGVKASSDWVMDSMNKGTDSYGVTTGFGATSHRRTKNGGALQKELIRFLNAGVFGNGTETSHTLPHSATRAAMLVRINTLLQGYSGIRFEILEAITKLINSNITPCLPLRGTITASGDLVPLSYIAGLLTGRPNSKAVGPNGETLNAEEAFRVAGVNGGFFELQPKEGLALVNGTAVGSGMASMVLFDSNILAVMSEVLSAIFAEVMNGKPEFTDHLTHKLKHHPGQIEAAAIMEHILDGSSYVKAAQKLHEMDPLQKPKQDRYALRTSPQWLGPQIEVIRAATKMIEREINSVNDNPLIDVSRNKALHGGNFQGTPIGVSMDNARLALASIGKLMFAQFSELVNDYYNNGLPSNLTASRNPSLDYGFKGAEIAMASYCSELQFLANPVTNHVQSAEQHNQDVNSLGLISARKTAEAVDILKLMSSTYLVALCQAIDLRHLEENLKNAVKNTVSQVAKRTLTMGANGELHPARFCEKELLRIVDREYLFAYADDPCSCNYPLMQKLRQVLVDHAMNNGESEKNVNSSIFQKIGAFEDELKAVLPKEVESARAALESGNPAIPNRITECRSYPLYRFVRKELGTELLTGEKVRSPGEECDKVFTAMCNGQIIDPMLECLKSWNGAPLPIC train_WT_idx004234 train +glutaryl-coa N[C@@H](Cc1ccccc1)C(=O)O MEINGAHKSNGGGVDAMLCGGDIKTKNMVINAEDPLNWGAAAEQMKGSHLDEVKRMVAEFRKPVVNLGGETLTIGQVAAISTIGNSVKVELSETARAGVNASSDWVMESMNKGTDSYGVTTGFGATSHRRTKNGVALQKELIRFLNAGIFGSTKETSHTLPHSATRAAMLVRINTLLQGFSGIRFEILEAITSFLNNNITPSLPLRGTITASGDLVPLSYIAGLLTGRPNSKATGPNGEALTAEEAFKLAGISSGFFDLQPKEGLALVNGTAVGSGMASMVLFETNVLSVLAEILSAVFAEVMSGKPEFTDHLTHRLKHHPGQIEAAAIMEHILDGSSYMKLAQKLHEMDPLQKPKQDRYALRTSPQWLGPQIEVIRYATKSIEREINSVNDNPLIDVSRNKAIHGGNFQGTPIGVSMDNTRLAIAAIGKLMFAQFSELVNDFYNNGLPSNLTASRNPSLDYGFKGAEIAMASYCSELQYLANPVTSHVQSAEQHNQDVNSLGLISSRKTSEAVDILKLMSTTFLVAICQAVDLRHLEENLRQTVKNTVSQVAKKVLTTGVNGELHPSRFCEKDLLKVVDREQVYTYADDPCSATYPLIQKLRQVIVDHALINGESEKNAVTSIFHKIGAFEEELKAVLPKEVEAARAAYDNGTSAIPNRIKECRSYPLYRFVREELGTELLTGEKVTSPGEEFDKVFTAICEGKIIDPMMECLNEWNGAPIPIC train_WT_idx004235 train +glutaryl-coa N[C@@H](Cc1ccccc1)C(=O)O MEFRQPNATALSDPLNWNVAAEALKGSHLEEVKKMVKDYRKGTVQLGGETLTIGQVAAVASGGPTVELSEEARGGVKASSDWVMESMNRDTDTYGITTGFGSSSRRRTDQGAALQKELIRYLNAGIFATGNEDDDRSNTLPRPATRAAMLIRVNTLLQGYSGIRFEILEAITTLLNCKITPLLPLRGTITASGDLVPLSYIAGFLIGRPNSRSVGPSGEILTALEAFKLAGVSSFFELRPKEGLALVNGTAVGSALASTVLYDANILVVFSEVASAMFAEVMQGKPEFTDHLTHKLKHHPGQIEAAAIMEHILDGSSYVKEALHLHKIDPLQKPKQDRYALRTSPQWLGPQIEVIRAATKMIEREINSVNDNPLIDVSRNKAIHGGNFQGTPIGVAMDNTRLALASIGKLMFAQFTELVNDFYNNGLPSNLSGGRNPSLDYGLKGAEVAMASYCSELQFLANPVTNHVESASQHNQDVNSLGLISSRTTAEAVVILKLMSTTYLVALCQAFDLRHLEEILKKAVNEVVSHTAKSVLAIEPFRKHDDILGVVNREYVFSYVDDPSSLTNPLMQKLRHVLFDKALAEPEGETDTVFRKIGAFEAELKFLLPKEVERVRTEYENGTFNVANRIKKCRSYPLYRFVRNELETRLLTGEDVRSPGEDFDKVFRAISQGKLIDPLFECLKEWNGAPISIC train_WT_idx004236 train +butanoyl-coa N[C@@H](Cc1ccccc1)C(=O)O MECENGQVASNGNGLCMATPRADPLNWGKAAEELMGSHLEEVKRMVAEYRQPVVKIEGASLRIAQVAAVAAGAGEAKVQLDDSARGRVKESSDWVMNSMMNGTDSYGVTTGFGATSHRRTKEGGALQRELIRFLNAGAFGTGSDGHVLAAEATRAAMLVRINTLLQGYSGIRFEILEAIAKLLNANVTPCLPLRGTITASGDLVPLSYIAGLVTGRENSVAVAPDGRKVNAAEAFKIAGIQGGFFELQPKEGLAMVNGTAVGSGLASTVLFEANILAILAEVLSAVFCEVMNGKPEYTDHLTHKLKHHPGQIEAAAIMEHILEGSSYMKLAKKLGELDPLMKPKQDRYALRTSPQWLGPQIEVIRAATKSIEREINSVNDNPLIDVSRGKALHGGNFQGTPIGVSMDNTRLAIAAVGKLMFAQFSELVNDFYNNGLPSNLSGGRNPSLDYGFKGAEIAMASYCSELQFLGNPVTNHVQSAEQHNQDVNSLGLISSRKTAEAIDILKIMSSTFLVALCQAIDLRHIEENVKSAVKSCVMTVAKKTLSTNSTGDLHVARFCEKDLLKEIDREAVFAYADDPCSPNYPLMKKMRNVLVERALANGMAEFNAETSVFAKVAQFEEELRATLPRAVEAARAAVENGTAATPNRITECRSYPLYRFVREELGTAYLTGEKTRSPGEELNKVLLAINQGKHIDPLLECLKEWNGEPLPIN train_WT_idx004237 train +octanoyl-coa N[C@@H](Cc1ccccc1)C(=O)O MAGNGAIVESDPLNWGAAAAELAGSHLDEVKRMVAQARQPVVKIEGSTLRVGQVAAVASAKDASGVAVELDEEARPRVKASSEWILDCIAHGGDIYGVTTGFGGTSHRRTKDGPALQVELLRHLNAGIFGTGSDGHTLPSEVTRAAMLVRINTLLQGYSGIRFEILEAITKLLNTGVSPCLPLRGTITASGDLVPLSYIAGLITGRPNAQAVTVDGRKVDAAEAFKIAGIEGGFFKLNPKEGLAIVNGTSVGSALAATVMYDANVLAVLSEVLSAVFCEVMNGKPEYTDHLTHKLKHHPGSIEAAAIMEHILDGSSFMKQAKKVNELDPLLKPKQDRYALRTSPQWLGPQIEVIRAATKSIEREVNSVNDNPVIDVHRGKALHGGNFQGTPIGVSMDNARLAIANIGKLMFAQFSELVNEFYNNGLTSNLAGSRNPSLDYGFKGTEIAMASYCSELQYLGNPITNHVQSADEHNQDVNSLGLVSARKTAEAIDILKLMSSTYIVALCQAVDLRHLEENIKASVKNTVTQVAKKVLTMNPSGELSSARFSEKELISAIDREAVFTYAEDAASASLPLMQKLRAVLVDHALSSGERGAGALRVLQDHQVRGGAPRGAAPGGGGRPRGVAEGTAPVANRIADSRSFPLYRFVREELGCVFLTGERLKSPGEECNKVFVGISQGKLVDPMLECLKEWDGKPLPINIK train_WT_idx004238 train +ferricenium hexafluorophosphate N[C@@H](Cc1ccc(O)cc1)C(=O)O MAGNGAIVESDPLNWGAAAAELAGSHLDEVKRMVAQARQPVVKIEGSTLRVGQVAAVASAKDASGVAVELDEEARPRVKASSEWILDCIAHGGDIYGVTTGFGGTSHRRTKDGPALQVELLRHLNAGIFGTGSDGHTLPSEVTRAAMLVRINTLLQGYSGIRFEILEAITKLLNTGVSPCLPLRGTITASGDLVPLSYIAGLITGRPNAQAVTVDGRKVDAAEAFKIAGIEGGFFKLNPKEGLAIVNGTSVGSALAATVMYDANVLAVLSEVLSAVFCEVMNGKPEYTDHLTHKLKHHPGSIEAAAIMEHILDGSSFMKQAKKVNELDPLLKPKQDRYALRTSPQWLGPQIEVIRAATKSIEREVNSVNDNPVIDVHRGKALHGGNFQGTPIGVSMDNARLAIANIGKLMFAQFSELVNEFYNNGLTSNLAGSRNPSLDYGFKGTEIAMASYCSELQYLGNPITNHVQSADEHNQDVNSLGLVSARKTAEAIDILKLMSSTYIVALCQAVDLRHLEENIKASVKNTVTQVAKKVLTMNPSGELSSARFSEKELISAIDREAVFTYAEDAASASLPLMQKLRAVLVDHALSSGERGAGALRVLQDHQVRGGAPRGAAPGGGGRPRGVAEGTAPVANRIADSRSFPLYRFVREELGCVFLTGERLKSPGEECNKVFVGISQGKLVDPMLECLKEWDGKPLPINIK train_WT_idx004239 train +ferricenium hexafluorophosphate N[C@@H](C(=O)[O-])[C@@H](O)C(=O)O MQDTLLTLDTPAAVIDLDRMQRNIARMQQRMDAQGVRLRPHVKTSKSVPVAAAQRAAGASGITVSTLKEAEQFFAAGTTDILYAVSMAPHRLPQALQLRRRGCDLKLIVDSVAAAQAIAAFGREQGEAFEVWIEIDTDGHRSGVGADDTPLLLAIGRTLHDGGMRLGGVLTHAGSSYELDTPEALQALAERERAGCVQAAEALRAAGLPCPVVSVGSTPTALAASRLDGVTEVRAGVYVFFDLVMRNIGVCAAEDVALSVLATVIGHQADKGWAIVDAGWMAMSRDRGTARQKQDFGYGQVCDLQGRVMPGFVLTGANQEHGILARADGAAEADIATRFPLGTRLRILPNHACATGAQFPAYQALAADGSVQTWERLHGW train_WT_idx004240 train +o2 N=C(NCCC[C@H](N)C(=O)O)N[C@@H](CC(=O)O)C(=O)O MASEGDKLMGGRFVGSTDPIMQMLSTSISTEQRLSEVDIQASIAYAKALEKAGILTKTELEKILSGLEKISEELSKGVIVVTQSDEDIQTANERRLKELIGDIAGKLHTGRSRNEQVVTDLKLFMKNSLSIISTHLLQLIKTLVERAAIEIDVILPGYTHLQKAQPIRWSQFLLSHAVALTRDSERLGEVKKRINVLPLGSGALAGNPLDIDREMLRSELEFASISLNSMDAISERDFVVEFLSVATLLLIHLSKMAEDLIIYSTSEFGFLTLSDAFSTGSSLMPQKKNPDSLELIRSKAGRVFGRLASILMVLKGLPSTYNKDLQEDKEAVIDVVDTLTAVLQVATGVISTLQISKENMEKALTPEMLATDLALYLVRKGMPFRQAHTASGKAVHLAETKGIAINNLTLEDLKSISPLFSSDVSQVFNFVNSVEQYTALGGTAKSSVTTQIEQLRELMKKQKEQA train_WT_idx004242 train +octanoyl-coa O=C(O)C[C@H](Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)C(=O)O MIERYSRPEMSAIWTDENRFQAWLEVEILACEAWAELGVIPKEDVKVMRENASFDINRILEIEKDTRHDVVAFTRAVSESLGEERKWVHYGLTSTDVVDTALSYLLKQANDILLKDLERFVDIIKEKAKEHKYTVMMGRTHGVHAEPTTFGLKLALWHEEMKRNLERFKQAKAGIEVGKISGAVGTYANIDPFVEQYVCEKLGLKAAPISTQTLQRDRHADYMATLALIATSIEKFAVEIRGLQKSETREVEEFFAKGQKGSSAMPHKRNPIGSENMTGMARVIRGYMMTAYENVPLWHERDISHSSAERIILPDATIALNYMLNRFSNIVKNLTVFPENMKRNMDRTLGLIYSQRVLLALIDTGLTREEAYDTVQPKAMEAWEKQVPFRELVEAEEKITSRLSPEKIADCFDYNYHLKNVDLIFERLGLA train_WT_idx004243 train +octanoyl-coa N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MVMWVFGYGSLVWNPGFHYDEKVLGFIKGYKRVFDLACIDHRGTPEHPARTCTLEKAEEAICWGTAFCVRGGPEKERLAMEYLERRECEYDLKTSVDFYKEDDPLKPAVTGVIVFTSTPDKVSNKYYLGPAPLEDMARQIATANGPCGNNRDYLFLLEKAMHDIGHEEDYVIELANEVRKVLAESSTKKVTPVKESRASRVANKSKNNVPTAHQILPHHPEAVATTI train_WT_idx004244 train +octanoyl-coa O=CC(O)COP(=O)(O)O MLTIGVLGLQGAVREHIHAIEACGAAGLVVKRPEQLNEVDGLILPGGESTTMRRLIDTYQFMEPLREFAAQGKPMFGTCAGLIILAKEIAGSDNPHLGLLNVVVERNSFGRQVDSFEADLTIKGLDEPFTGVFIRAPHILEAGENVEVLSEHNGRIVAAKQGQFLGCSFHPELTEDHRVTQLFVEMVEEYKQKALV train_WT_idx004245 train +octanoyl-coa O=CC(O)COP(=O)(O)O MAQTGTERVKRGMAEMQKGGVIMDVINAEQAKIAEEAGAVAVMALERVPADIRAAGGVARMADPTIVEEVMNAVSIPVMAKARIGHIVEARVLEAMGVDYIDESEVLTPADEEFHLNKNEYTVPFVCGCRDLGEATRRIAEGASMLRTKGEPGTGNIVEAVRHMRKVNAQVRKVVAMSEDELMTEAKNLGAPYELLLQIKKDGKLPVVNFAAGGVATPADAALMMQLGADGVFVGSGIFKSDNPAKFAKAIVEATTHFTDYKLIAELSKELGTAMKGIEISNLLPEQRMQERGW train_WT_idx004246 train +octanoyl-coa N[C@@H](CC=O)C(=O)O MFTGSIVAIVTPMDEKGNVCRASLKKLIDYHVASGTSAIVSVGTTGESATLNHDEHADVVMMTLELADGRIPVIAGTGANATAEAISLTQRFNDSGIVGCLTVTPYYNRPSQEGLYQHFKAIAEHTDLPQILYNVPSRTGCDLLPETVGRLAKVKNIIGIKEATGNLTRVNQIKELVSDDFVLLSGDDASALDFMQLGGHGVISVTANVAARDMAQMCKLAAEGHFAEARVINQRLMPLHNKLFVEPNPIPVKWACKELGLVATDTLRLPMTPITDSGRETVRAALKHAGLL train_WT_idx004247 train +pentanoyl-coa N[C@@H](CC=O)C(=O)O MFTGSIVAIVTPMDEKGNVCRASLKKLIDYHVASGTSAIVSVGTTGESATLNHDEHADVVMMTLDLADGRIPVIAGTGANATAEAISLTQRFNDSGIVGCLTVTPYYNRPSQEGLYQHFKAIAEHTDLPQILYNVPSRTGCDLLPETVGRLAKVKNIIGIKEATGNLTRVNQIKELVSDDFVLLSGDDASALDFMQLGGHGVISVTANVAARDMAQMCKLAAEGHFAEARVINQRLMPLHNKLFVEPNPIPVKWACKELGLVATDTLRLPMTPITDSGRETVRAALKHAGLL train_WT_idx004248 train +hexanoyl-coa CC(=O)C(=O)[O-] MFTGSIVAIVTPMDEKGNVCRASLKKLIDYHVASGTSAIVSVGTTGESATLNHDEHADVVMMTLDLADGRIPVIAGTGANATAEAISLTQRFNDSGIVGCLTVTPYYNRPSQEGLYQHFKAIAEHTDLPQILYNVPSRTGCDLLPETVGRLAKVKNIIGIKEATGNLTRVNQIKELVSDDFVLLSGDDASALDFMQLGGHGVISVTANVAARDMAQMCKLAAEGHFAEARVINQRLMPLHNKLFVEPNPIPVKWACKELGLVATDTLRLPMTPITDSGRETVRAALKHAGLL train_WT_idx004249 train +fad N[C@@H](CCSC[C@H](N)C(=O)O)C(=O)O MQEKDASSQGFLPHFQHFATQAIHVGQDPEQWTSRAVVPPISLSTTFKQGAPGQHSGFEYSRSGNPTRNCLEKAVAALDGAKYCLAFASGLAATVTITHLLKAGDQIICMDDVYGGTNRYFRQVASEFGLKISFVDCSKIKLLEAAITPETKLVWIETPTNPTQKVIDIEGCAHIVHKHGDIILVVDNTFMSPYFQRPLALGADISMYSATKYMNGHSDVVMGLVSVNCESLHNRLRFLQNSLGAVPSPIDCYLCNRGLKTLHVRMEKHFKNGMAVAQFLESNPWVEKVIYPGLPSHPQHELVKRQCTGCTGMVTFYIKGTLQHAEIFLKNLKLFTLAESLGGFESLAELPAIMTHASVLKNDRDVLGISDTLIRLSVGLEDEEDLLEDLDQALKAAHPPSGSHS train_WT_idx004250 train +phenazine methosulfate Cc1ncc(COP(=O)(O)O)c(C=O)c1O MQEKDASSQGFLPHFQHFATQAIHVGQDPEQWTSRAVVPPISLSTTFKQGAPGQHSGFEYSRSGNPTRNCLEKAVAALDGAKYCLAFASGLAATVTITHLLKAGDQIICMDDVYGGTNRYFRQVASEFGLKISFVDCSKIKLLEAAITPETKLVWIETPTNPTQKVIDIEGCAHIVHKHGDIILVVDNTFMSPYFQRPLALGADISMYSATKYMNGHSDVVMGLVSVNCESLHNRLRFLQNSLGAVPSPIDCYLCNRGLKTLHVRMEKHFKNGMAVAQFLESNPWVEKVIYPGLPSHPQHELVKRQCTGCTGMVTFYIKGTLQHAEIFLKNLKLFTLAESLGGFESLAELPAIMTHASVLKNDRDVLGISDTLIRLSVGLEDEEDLLEDLDQALKAAHPPSGSHS train_WT_idx004251 train +phenazine methosulfate N[C@@H](CS)C(=O)O MQEKDASSQGFLPHFQHFATQAIHVGQDPEQWTSRAVVPPISLSTTFKQGAPGQHSGFEYSRSGNPTRNCLEKAVAALDGAKYCLAFASGLAATVTITHLLKAGDQIICMDDVYGGTNRYFRQVASEFGLKISFVDCSKIKLLEAAITPETKLVWIETPTNPTQKVIDIEGCAHIVHKHGDIILVVDNTFMSPYFQRPLALGADISMYSATKYMNGHSDVVMGLVSVNCESLHNRLRFLQNSLGAVPSPIDCYLCNRGLKTLHVRMEKHFKNGMAVAQFLESNPWVEKVIYPGLPSHPQHELVKRQCTGCTGMVTFYIKGTLQHAEIFLKNLKLFTLAESLGGFESLAELPAIMTHASVLKNDRDVLGISDTLIRLSVGLEDEEDLLEDLDQALKAAHPPSGSHS train_WT_idx004252 train +decanoyl-coa N[C@@H](CCS)C(=O)O MQEKDASSQGFLPHFQHFATQAIHVGQDPEQWTSRAVVPPISLSTTFKQGAPGQHSGFEYSRSGNPTRNCLEKAVAALDGAKYCLAFASGLAATVTITHLLKAGDQIICMDDVYGGTNRYFRQVASEFGLKISFVDCSKIKLLEAAITPETKLVWIETPTNPTQKVIDIEGCAHIVHKHGDIILVVDNTFMSPYFQRPLALGADISMYSATKYMNGHSDVVMGLVSVNCESLHNRLRFLQNSLGAVPSPIDCYLCNRGLKTLHVRMEKHFKNGMAVAQFLESNPWVEKVIYPGLPSHPQHELVKRQCTGCTGMVTFYIKGTLQHAEIFLKNLKLFTLAESLGGFESLAELPAIMTHASVLKNDRDVLGISDTLIRLSVGLEDEEDLLEDLDQALKAAHPPSGSHS train_WT_idx004253 train +fad N[C@@H](CCSC[C@H](N)C(=O)O)C(=O)O MNTDDILFSYGEEDIPLKALSFPIFETTNFYFDSFDEMSKALRNGDYEFVYKRGSNPTTRLVEKKLAALEECEDARLVASGMSAISLSILHFLSSGDHVVCVDEAYSWAKKFFNYLSKKFDIEVSYVPPDAERIVEAITKKTKLIYLESPTSMRMKVIDIRKVTEAAGELKIKTVIDNTWASPIFQKPKLLGVDVVVHSATKYISGHGDVMAGVIAGDVEDMKNIFVDEYKNIGPVLSPIEAWLILRGLRTLELRMKKHYENALVVSDFLMDHPKVLEVNYPMNPRSPQYELASSQMSGGSGLMSFRLKTDSAEKVKEFVESLRVFRMAVSWGSHENLVVPRVAYGDCPKKDVNLIRIHVGLGDPEKLVEDLDQALKKI train_WT_idx004254 train +decanoyl-coa NCCO/C=C/[C@H](N)C(=O)O MGLPGKNKGAVLSKIATNNQHGENSEYFDGWKAYDKDPFHLSRNPHGIIQMGLAENQLCLDLIKDWVKENPEASICTLEGIHQFSDIANFQDYHGLKKFRQAIAHFMGKARGGRVTFDPERVVMSGGATGANETIMFCLADPGDVFLIPSPYYAAFDRDLRWRTGVEIIPVPCSSSDNFKLTVDAAEWAYKKAQESNKKVKGLILTNPSNPLGTMLDKDTLTNLVRFVTRKNIHLVVDEIYAATVFAGGDFVSVAEVVNDVDISEVNVDLIHIVYSLSKDMGLPGFRVGIVYSFNDSVVSCARKMSSFGLVSSQTQLMLASMLSDDQFVDNFLMESSRRLGIRHKVFTTGIKKADIACLTSNAGLFAWMDLRHLLRDRNSFESEIELWHIIIDRVKLNVSPGSSFRCTEPGWFRICFANMDDDTLHVALGRIQDFVSKNKNKIVEKASENDQVIQNKSAKKLKWTQTNLRLSFRRLYEDGLSSPGIMSPHSPLLRA train_WT_idx004255 train +lauroyl-coa Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H](N)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O MVAFATEKKQDLNLLSKIASGDGHGENSSYFDGWKAYEENPFHPIDRPDGVIQMGLAENQLCGDLMRKWVLKHPEASICTSEGVNQFSDIAIFQDYHGLPEFRQAVAKFMEKTRNNKVKFDPDRIVMSGGATGAHETVAFCLANPGDGFLVPTPYYPGFDRDLRWRTGVNLVPVTCHSSNGFKITVEALEAAYENARKSNIPVKGLLVTNPSNPLGTTLDRECLKSLVNFTNDKGIHLIADEIYAATTFGQSEFISVAEVIEEIEDCNRDLIHIVYSLSKDMGLPGLRVGIVYSYNDRVVQIARKMSSFGLVSSQTQHLIAKMLSDEEFVDEFIRESKLRLAARHAEITTGLDGLGIGWLKAKAGLFLWMDLRNLLKTATFDSETELWRVIVHQVKLNVSPGGSFHCHEPGWFRVCFANMDHKTMETALERIRVFTSQLEEETKPMAATTMMAKKKKKCWQSNLRLSFSDTRRFDDGFFSPHSPVPPSPLVRAQT train_WT_idx004258 train +myristoyl-coa C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MGLPLMMERSSNNNNVELSRVAVSDTHGEDSPYFAGWKAYDENPYDESHNPSGVIQMGLAENQVSFDLLETYLEKKNPEGSMWGSKGAPGFRENALFQDYHGLKTFRQAMASFMEQIRGGKARFDPDRIVLTAGATAANELLTFILADPNDALLVPTPYYPGFDRDLRWRTGVKIVPIHCDSSNHFQITPEALESAYQTARDANIRVRGVLITNPSNPLGATVQKKVLEDLLDFCVRKNIHLVSDEIYSGSVFHASEFTSVAEIVENIDDVSVKERVHIVYSLSKDLGLPGFRVGTIYSYNDNVVRTARRMSSFTLVSSQTQHMLASMLSDEEFTEKYIRINRERLRRRYDTIVEGLKKAGIECLKGNAGLFCWMNLGFLLEKKTKDGELQLWDVILKELNLNISPGSSCHCSEVGWFRVCFANMSENTLEIALKRIHEFMDRRRRF train_WT_idx004259 train +phenazine methosulfate Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H](N)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O MKQLSRKVTSNAHGQDSSYFLGWEEYEKNPYDEIKNPNGIIQMGLAENQLCFDLIETWLAKNPDAAGLKKDGQSIFKELALFQDYHGLPEFKKALAEFMEEIRGNRVTFDPSKIVLAAGSTSANETLMFCLAEPGDAFLLPTPYYPGFDRDLKWRTGAEIVPIHCSSSNGFQITESALQQAYQQAQKLDLKVKGVLVTNPSNPLGTMLTRRELNLLVDFITSKNIHLISDEIYSGTVFGFEQFVSVMDVLKDKNLENSEVSKRVHIVYSLSKDLGLPGFRVGAIYSNDEMVVSAATKMSSFGLVSSQTQYLLSALLSDKKFTSTYLDENQKRLKIRQKKLVSGLEAAGITCLKSNAGLFCWVDMRHLLDTNTFEAELELWKKIVYDVKLNISPGSSCHCTEPGWFRVCFANMSEDTLDLAMKRLKEYVESTDSRRVISKSSHDRIKSLRKRTVSNWVFRVSWTDRVPDER train_WT_idx004260 train +lauroyl-coa N[C@@H](C[SeH])C(=O)O MDAARNGALGSVESLPDRKVYMDYNATTPLEPEVIQAVTEAMKEAWGNPSSSYVSGRKAKDIINAARASLAKMIGGKPQDIIFTSGGTESNNLVIHSMVRCFHEQQTLKGNMVDQHSPEEGTRPHFITCTVEHDSIRLPLEHLVENQMAEVTFVPVSKVNGQAEVEDILAAVRPTTCLVTIMLANNETGVIMPVSEISRRIKALNQIRAASGLPRVLVHTDAAQALGKRRVDVEDLGVDFLTIVGHKFYGPRIGALYVRGVGKLTPLYPMLFGGGQERNFRPGTENTPMIAGLGKAADLVSENCETYEAHMRDIRDYLEERLEAEFGKRIHLNSRFPGVERLPNTCNFSIQGSQLQGYTVLAQCRTLLASVGASCHSNHEDRPSPVLLSCGIPVDVARNAVRLSVGRGTTRADVDLIVQDLKQAVAQLEGRL train_WT_idx004262 train +lauroyl-coa N[C@@H](CCSC[C@H]1OC(O)[C@H](O)[C@@H]1O)C(=O)O MPSVESFELDHNAVVAPYVRHCGVHKVGTDGVVNKFDIRFCQPNKQAMKPDTIHTLEHLLAFTIRSHAEKYDHFDIIDISPMGCQTGYYLVVSGEPTSAEIVDLLEDTMKEAVEITEIPAANEKQCGQAKLHDLEGAKRLMRFWLSQDKEELLKVFG train_WT_idx004263 train +palmitoyl-coa N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O MADPVNLIPDRHQFPGLANKTYFNFGGQGILPTVALEAITAMYGYLQENGPFSIAANQHIQQLIAQLRQALAETFNVDPNTITITDNVTTGCDIVLWGLDWHQGDEILLTDCEHPGIIAIVQAIAARFGITYRFFPVAATLNQGDAAAVLANHLGPKTRLVILSHLLWNTGQVLPLAEIMAVCRRHQGNYPVRVLVDGAQSAGSLPLDFSRLEVDYYAFTGHKWFAGPAGVGGLYIHGDCLGEINPTYVGWRSITYGAKGEPTGWAEGGKRFEVATSAYPQYAGLLAALQLHQRQGTAEERYQAICQRSEFLWRGLNQLPHVHCLATSAPQAGLVSFTVDSPLGHRAIVQKLEEQRIYLRTIADPDCIRACCHYITDEEEINHLLARLADFGP train_WT_idx004265 train +o2 N[C@H](CSSC[C@H](N)C(=O)O)C(=O)O MADPVNLIPDRHQFPGLANKTYFNFGGQGILPTVALEAITAMYGYLQENGPFSIAANQHIQQLIAQLRQALAETFNVDPNTITITDNVTTGCDIVLWGLDWHQGDEILLTDCEHPGIIAIVQAIAARFGITYRFFPVAATLNQGDAAAVLANHLGPKTRLVILSHLLWNTGQVLPLAEIMAVCRRHQGNYPVRVLVDGAQSAGSLPLDFSRLEVDYYAFTGHKWFAGPAGVGGLYIHGDCLGEINPTYVGWRSITYGAKGEPTGWAEGGKRFEVATSAYPQYAGLLAALQLHQRQGTAEERYQAICQRSEFLWRGLNQLPHVHCLATSAPQAGLVSFTVDSPLGHRAIVQKLEEQRIYLRTIADPDCIRACCHYITDEEEINHLLARLADFGP train_WT_idx004266 train +l-dihydroorotate N[C@@H](CCSC[C@H](N)C(=O)O)C(=O)O MADPVNLIPDRHQFPGLANKTYFNFGGQGILPTVALEAITAMYGYLQENGPFSIAANQHIQQLIAQLRQALAETFNVDPNTITITDNVTTGCDIVLWGLDWHQGDEILLTDCEHPGIIAIVQAIAARFGITYRFFPVAATLNQGDAAAVLANHLGPKTRLVILSHLLWNTGQVLPLAEIMAVCRRHQGNYPVRVLVDGAQSAGSLPLDFSRLEVDYYAFTGHKWFAGPAGVGGLYIHGDCLGEINPTYVGWRSITYGAKGEPTGWAEGGKRFEVATSAYPQYAGLLAALQLHQRQGTAEERYQAICQRSEFLWRGLNQLPHVHCLATSAPQAGLVSFTVDSPLGHRAIVQKLEEQRIYLRTIADPDCIRACCHYITDEEEINHLLARLADFGP train_WT_idx004268 train +l-dihydroorotate CCSC[C@H](N)C(=O)O MADPVNLIPDRHQFPGLANKTYFNFGGQGILPTVALEAITAMYGYLQENGPFSIAANQHIQQLIAQLRQALAETFNVDPNTITITDNVTTGCDIVLWGLDWHQGDEILLTDCEHPGIIAIVQAIAARFGITYRFFPVAATLNQGDAAAVLANHLGPKTRLVILSHLLWNTGQVLPLAEIMAVCRRHQGNYPVRVLVDGAQSAGSLPLDFSRLEVDYYAFTGHKWFAGPAGVGGLYIHGDCLGEINPTYVGWRSITYGAKGEPTGWAEGGKRFEVATSAYPQYAGLLAALQLHQRQGTAEERYQAICQRSEFLWRGLNQLPHVHCLATSAPQAGLVSFTVDSPLGHRAIVQKLEEQRIYLRTIADPDCIRACCHYITDEEEINHLLARLADFGP train_WT_idx004269 train +nad+ CC(=O)C=O MAEPQPASSGLTDEAALSCCSDPDPSTKDFLLQQTMLRIKDPKKSLDFYTRVLGLTLLQKLDFPSMKFSLYFLAYEDKNDIPKDKTERTAWAFSRKATLELTHNWGTEDDETQSYHNGNSDPRGFGHIGIAVPDVYEACKRFEELGVKFVKKPDDGKMKGLAFVQDPDGYWIEILNPNKMATII train_WT_idx004272 train +nadh O=CC(=O)c1ccccc1 MAEPQPASSGLTDEAALSCCSDPDPSTKDFLLQQTMLRIKDPKKSLDFYTRVLGLTLLQKLDFPSMKFSLYFLAYEDKNDIPKDKTERTAWAFSRKATLELTHNWGTEDDETQSYHNGNSDPRGFGHIGIAVPDVYEACKRFEELGVKFVKKPDDGKMKGLAFVQDPDGYWIEILNPNKMATII train_WT_idx004273 train +l-glutamate CC(=O)C=O MKSTALLWFPVVRNSKGVAVWQESNRIKFPKGKSERRFAFHKSPAVYALIFTLYIFYARIRTDRDKNYKPIWARLSANQEEAATLPDRSQLTKYFFFNILVHKSVQIKTLVKEPPPETNDFYFQQTMLRIKDPRKTLPFYCNVLGMRLLKQMDYPDGKFSLYFVGYKPASEIPNDPIEQKRYALSTLATIELTHNWGTENDPNFNYHNGNKEPRGFGHIGIAVKDVYAACKRFEELGVQFVKKPDDGRMKGLAFIQDPDGYWIEIFNPHTV train_WT_idx004275 train +l-glutamate CC(=O)C=O MASTTDMSTYKLNHTMIRVKDLDKSLKFYTEVFGMKLIDQWVFEENEFSLSFLAFDGPGALNHGVERSKREGILELTYNFGTEKKEGPVYINGNTEPKRGFGHICFTVDNIESACAYLESKGVSFKKKLSDGKMKHIAFALDPDNYWIELVSQSETKPKANISNFRFNHTMVRVKDPEPSIAFYEKLGMKVIDKADHPNGKFTNYFLAYPSDLPRHDREGLLELTHNWGTEKESGPVYHNGNDGDEKGYGHVCISVDNINAACSKFEAEGLPFKKKLTDGRMKDIAFLLDPDNYWVEVIEQK train_WT_idx004277 train +nad+ N[C@@H](CS)C(=O)O MASVSRRLLRRETIPCFSHTVRKLFSTVGSPSFAQRLRDLPKDFPSTNAKRDASLLIGKTPLVFLNKVTEGCEAYVAAKQEHFQPTCSIKDRPAIAMIADAEKKKLIIPGKTTLIEPTSGNMGISLAFMAAMKGYRIIMTMPSYTSLERRVTMRSFGAELVLTDPAKGMGGTVKKAYDLLDSTPDAFMCQQFANPANTQIHFDTTGPEIWEDTLGNVDIFVMGIGSGGTVSGVGRYLKSKNPNVKIYGVEPAESNILNGGKPGPHAITGNGVGFKPEILDMDVMESVLEVSSEDAIKMARELALKEGLMVGISSGANTVAAIRLAKMPENKGKLIVTIHASFGERYLSSVLFDELRKEAEEMKPVSVD train_WT_idx004278 train +phenylpyruvate N=c1ccn([C@@H]2O[C@H](CO)[C@H]3OP(=O)(O)O[C@H]32)c([O-])n1 MALKSLVLLSLLVLVLLLVRVQPSLGKETAAAKFERQHMDSSTSAASSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGNPYVPVHFDASV train_WT_idx004282 train +l-leucine C[C@H](N)C(=O)O MTETPAAPTAPLRARAEIDLGALRANVRTLRARVGDAAVMAVVKADGYGHGALRCARAAVEAGATWIGAALPEEALALRAAGLTQRVLCWLWVPGGPWRQAVEADIDVSLSGMWALREVTEAARAAGRTARVQLKADTGLGRNGCQPGADWEELVAAAVRAEAEGLVRVTGLWSHFACADEPGHPSIAAQLTRFREMVAYAEARGVRPEVRHIANSPATLTLPETYFDLVRPGIAMYGLSPSPEVGTPADFGLRPVMRLSASLALVKRVPGGHGVSYGHHYVTPGDTTLGLVPLGYGDGIPRHASGAGPVLIDGKWRTVAGRVAMDQFVVDLGGDEPPVGAEAVLFGPGDRGEPTAEDWATACGTIGYEIVTRIGTRVPRVYVHEVEGSDAVDGIDAVNGDARG train_WT_idx004283 train +nadh N[C@@H](CO)C(=O)O MTETPAAPTAPLRARAEIDLGALRANVRTLRARVGDAAVMAVVKADGYGHGALRCARAAVEAGATWIGAALPEEALALRAAGLTQRVLCWLWVPGGPWRQAVEADIDVSLSGMWALREVTEAARAAGRTARVQLKADTGLGRNGCQPGADWEELVAAAVRAEAEGLVRVTGLWSHFACADEPGHPSIAAQLTRFREMVAYAEARGVRPEVRHIANSPATLTLPETYFDLVRPGIAMYGLSPSPEVGTPADFGLRPVMRLSASLALVKRVPGGHGVSYGHHYVTPGDTTLGLVPLGYGDGIPRHASGAGPVLIDGKWRTVAGRVAMDQFVVDLGGDEPPVGAEAVLFGPGDRGEPTAEDWATACGTIGYEIVTRIGTRVPRVYVHEVEGSDAVDGIDAVNGDARG train_WT_idx004284 train +nadh C[C@H](N)C(=O)O MNDFHRDTWAEVDLDAIYDNVENLRRLLPDDTHIMAVVKANAYGHGDVQVARTALEAGASRLAVAFLDEALALREKGIEAPILVLGASRPADAALAAQQRIALTVFRSDWLEEASALYSGPFPIHFHLKMDTGMGRLGVKDEEETKRIVALIERHPHFVLEGLYTHFATADEVNTDYFSYQYTRFLHMLEWLPSRPPLVHCANSAASLRFPDRTFNMVRFGIAMYGLAPSPGIKPLLPYPLKEAFSLHSRLVHVKKLQPGEKVSYGATYTAQTEEWIGTIPIGYADGWLRRLQHFHVLVDGQKAPIVGRICMDQCMIRLPGPLPVGTKVTLIGRQGDEVISIDDVARHLETINYEVPCTISYRVPRIFFRHKRIMEVRNAIGRGESSA train_WT_idx004285 train +nadh C[C@H](N)C(=O)O MQAATVVINRRALRHNLQRLRELAPASKMVAVVKANAYGHGLLETARTLPDADAFGVARLEEALRLRAGGITKPVLLLEGFFDARDLPTISAQHFHTAVHNEEQLAALEEASLDEPVTVWMKLDTGMHRLGVRPEQAEAFYHRLTQCKNVRQPVNIVSHFARADEPKCGATEKQLAIFNTFCEGKPGQRSIAASGGILLWPQSHFDWVRPGIILYGVSPLEDRSTGADFGCQPVMSLTSSLIAVREHKAGEPVGYGGTWVSERDTRLGVVAMGYGDGYPRAAPSGTPVLVNGREVPIVGRVAMDMICVDLGPQAQDKAGDPVILWGEGLPVERIAEMTKVSAYELITRLTSRVAMKYVD train_WT_idx004286 train +nadh Cc1ncc(COP(=O)(O)O)c(C=O)c1O MVYPRLLINLKEIEENARKVVEMASRRGIEIVGVTKVTLGDPRFAETLRKAGIGILGESRIRNVLRMKKAGIEGPFMLLRLPMMSELVEDVKHFDYIMVSDPDVAKKVDELSREMKRNVKIIYMIDVGDLREGVWFEKAVEEIAQCRGANIVGIGTNFGCYGGIIPTREKFEILLDIKEKLEKNHGFNIEIVSGGNTPALYALENGEIPEGINQLRIGEAIVLGRDITNNRVIDWLSQNTFLIEAEVIEVKEKPSVPLGKRGLDVFGRKVDFVDRGIRKRAICALGEQDIDSRGLIPVDKGVEVLHASSDHIVLDVTDFGDVKVGDVFRFRMTYSCLLKAMTSPFVEKVYEPSI train_WT_idx004287 train +l-isoleucine C[C@H](N)C(=O)O MVRASTIIFKSMQDIRKMQDKSKKDPTGGHFDYGRQGTSTTHVLSQILKEMEECYHVFLTPTGFGSVFLSIFSIVRPGDEIIVADPTYSPTRILTQDFLKEFNVKSVFYDPHDLKTLEKAITKKTKLIFVENPGSNTFDFQDLGKIVSIAKRNKIFSVIDNTWGTPYFLKPIKLGFDMSIVSATKYYSGHSDVMGGSLAVNKKVFKQVDKANKITGLRLGPDDAYLITRGLRTLDVRLDKHEKSAKQVAEFLSNYKNIKLLYPHKKDSFNFRMWKKYYSGASGLMGLKIKSKNKNSVIKFVNSLKLFGYGYSWGGFESLALYQDKREQGNREYLKLAKDEHLVRLHIGLEDPKDLIDDLKKSLKYIK train_WT_idx004288 train +l-isoleucine C[C@H](N)C(=O)O MKEESILVKAGRKFNDYKGSMNPPVYHSSTILFPTYKDYLNAANGESIYDVINDGVARDYSYSNVGTPTVHYLSNALAEIEGSGQALIYPSGLFALTFAILTFAKAGSHVLIQDNSYYRLRRFAENELPKRGTEVTFYDPTQDITDLIQSNTSLIMIETPGSVTFEISNIEHIVKVAKEHKIVTVCDNSWATPLLFKPLDYGVDVALYAVTKYLAGHSDLVMGAIIAEGEIFKLLYESYKNYGVTIQSHDCYLAHRGLRTLYTRMKRHQNTAMEVAKWLEKHSKIKKVLYPALPFHPQHELWKSYFKGASGTFSIALDREYSCEELSCMVDHMKIFGIGASWGGCDSLILPIDRRSMSRSVMNSDYGGSFIRIFCGLEDPEDLISDLNAALARLPCLNTKTGR train_WT_idx004289 train +(r)-2-oxo-3-methylpentanoate Cc1ncc(COP(=O)(O)O)c(C=O)c1O MNTDDILFSYGEEDIPLKALSFPIFETTNFYFDSFDEMSKALRNGDYEFVYKRGSNPTTRLVEKKLAALEECEDARLVASGMSAISLSILHFLSSGDHVVCVDEAYSWAKKFFNYLSKKFDIEVSYVPPDAERIVEAITKKTKLIYLESPTSMRMKVIDIRKVTEAAGELKIKTVIDNTWASPIFQKPKLLGVDVVVHSATKYISGHGDVMAGVIAGDVEDMKNIFVDEYKNIGPVLSPIEAWLILRGLRTLELRMKKHYENALVVSDFLMDHPKVLEVNYPMNPRSPQYELASSQMSGGSGLMSFRLKTDSAEKVKEFVESLRVFRMAVSWGSHENLVVPRVAYGDCPKKDVNLIRIHVGLGDPEKLVEDLDQALKKI train_WT_idx004290 train +l-methionine C[C@H](N)C(=O)O MNTDDILFSYGEEDIPLKALSFPIFETTNFYFDSFDEMSKALRNGDYEFVYKRGSNPTTRLVEKKLAALEECEDARLVASGMSAISLSILHFLSSGDHVVCVDEAYSWAKKFFNYLSKKFDIEVSYVPPDAERIVEAITKKTKLIYLESPTSMRMKVIDIRKVTEAAGELKIKTVIDNTWASPIFQKPKLLGVDVVVHSATKYISGHGDVMAGVIAGDVEDMKNIFVDEYKNIGPVLSPIEAWLILRGLRTLELRMKKHYENALVVSDFLMDHPKVLEVNYPMNPRSPQYELASSQMSGGSGLMSFRLKTDSAEKVKEFVESLRVFRMAVSWGSHENLVVPRVAYGDCPKKDVNLIRIHVGLGDPEKLVEDLDQALKKI train_WT_idx004291 train +4-methylthio-2-oxobutanoate NCCC[C@H](N)C(=O)O MVYPRLLINLKEIEENARKVVEMASRRGIEIVGVTKVTLGDPRFAETLRKAGIGILGESRIRNVLRMKKAGIEGPFMLLRLPMMSELVEDVKHFDYIMVSDPDVAKKVDELSREMKRNVKIIYMIDVGDLREGVWFEKAVEEIAQCRGANIVGIGTNFGCYGGIIPTREKFEILLDIKEKLEKNHGFNIEIVSGGNTPALYALENGEIPEGINQLRIGEAIVLGRDITNNRVIDWLSQNTFLIEAEVIEVKEKPSVPLGKRGLDVFGRKVDFVDRGIRKRAICALGEQDIDSRGLIPVDKGVEVLHASSDHIVLDVTDFGDVKVGDVFRFRMTYSCLLKAMTSPFVEKVYEPSI train_WT_idx004292 train +l-valine C[C@H](N)C(O)=N[C@H](CCC(=O)O)C(=O)O MKIIRIETSRIAVPLTKPFKTALRTVYTAESVIVRITYDSGAVGWGEAPPTLVITGDSMDSIESAIHHVLKPALLGKSLAGYEAILHDIQHLLTGNMSAKAAVEMALYDGWAQMCGLPLYQMLGGYRDTLETDYTVSVNSPEEMAADAENYLKQGFQTLKIKVGKDDIATDIARIQEIRKRVGSAVKLRLDANQGWRPKEAVTAIRKMEDAGLGIELVEQPVHKDDLAGLKKVTDATDTPIMADESVFTPRQAFEVLQTRSADLINIKLMKAGGISGAEKINAMAEACGVECMVGSMIETKLGITAAAHFAASKRNITRFDFDAPLMLKTDVFNGGITYSGSTISMPGKPGLGIIGAALLKGEKEQ train_WT_idx004294 train +l-phenylalanine C[C@H](N)C(O)=N[C@H](CC(=O)[O-])C(=O)O MKIIRIETSRIAVPLTKPFKTALRTVYTAESVIVRITYDSGAVGWGEAPPTLVITGDSMDSIESAIHHVLKPALLGKSLAGYEAILHDIQHLLTGNMSAKAAVEMALYDGWAQMCGLPLYQMLGGYRDTLETDYTVSVNSPEEMAADAENYLKQGFQTLKIKVGKDDIATDIARIQEIRKRVGSAVKLRLDANQGWRPKEAVTAIRKMEDAGLGIELVEQPVHKDDLAGLKKVTDATDTPIMADESVFTPRQAFEVLQTRSADLINIKLMKAGGISGAEKINAMAEACGVECMVGSMIETKLGITAAAHFAASKRNITRFDFDAPLMLKTDVFNGGITYSGSTISMPGKPGLGIIGAALLKGEKEQ train_WT_idx004295 train +l-phenylalanine N[C@@H](CCC(=O)O)C(=O)O MKIGIFDSGVGGLTVLKAIRNRYRKVDIVYLGDTARVPYGIRSKDTIIRYSLECAGFLKDKGVDIIVVACNTASAYALERLKKEINVPVFGVIEPGVKEALKKSRNKKIGVIGTPATVKSGAYQRKLEEGGADVFAKACPLFVPLAEEGLLEGEITRKVVEHYLKEFKGKIDTLILGCTHYPLLKKEIKKFLGDVEVVDSSEALSLSLHNFIKDDGSSSLELFFTDLSPNLQFLIKLILGRDYPVKLAEGVFTH train_WT_idx004296 train +l-phenylalanine N[C@H](CCC(=O)O)C(=O)O MKIGIFDSGVGGLTVLKAIRNRYRKVDIVYLGDTARVPYGIRSKDTIIRYSLECAGFLKDKGVDIIVVACNTASAYALERLKKEINVPVFGVIEPGVKEALKKSRNKKIGVIGTPATVKSGAYQRKLEEGGADVFAKACPLFVPLAEEGLLEGEITRKVVEHYLKEFKGKIDTLILGCTHYPLLKKEIKKFLGDVEVVDSSEALSLSLHNFIKDDGSSSLELFFTDLSPNLQFLIKLILGRDYPVKLAEGVFTH train_WT_idx004297 train +l-phenylalanine N[C@H](CCC(=O)O)C(=O)O MKIGVFDSGVGGFSVLKSLLKAQLFDEIIYYGDSARVPYGTKDPTTIKQFGLEALDFFKPHQIKLLIVACNTASALALEEMQKHSKIPVVGVIEPSILAIKRQVKDKNAPILVLGTKATIQSNAYDNALKQQGYLNVSHLATSLFVPLIEESILEGELLETCMRYYFTPLEILPEVVILGCTHFPLIAQKIEGYFMEHFALSTPPLLIHSGDAIVEYLQQNYALKKNACAFPKVEFHASGDVVWLEKQAKEWLKL train_WT_idx004298 train +l-tyrosine N[C@@H](CCC(=O)O)C(=O)O MSVCHKHSVIGVLDSGVGGLTVASEIIRQLPKESICYIGDNERCPYGPRSVEEVQSFVFEMVEFLKQFPLKALVVACNTAAAATLAALQEALSIPVIGVIHPGARAAIKVTKKGKIGVIGTVGTIQSNMYEKALHELDTYLKVHSHACPTLATVVENRLEDTAYVTQQVKQALLPLTKEDIDTLILGCTHYPLLESYIKKELGEDVTIISSAEETAIELSTILQHKGILADNLNPKHRFFTTGSVSSFEHIAERWLGYQISVDCVDLPVKNARICN train_WT_idx004299 train +3-(4-hydroxyphenyl)pyruvate N[C@H](CCC(=O)O)C(=O)O MKLNRAIGVIDSGVGGLTVAKELIRQLPKERIIYLGDTARCPYGPRSREEVRQFTWEMTEHLLDLNIKMLVIACNTATAVVLEEMQKQLPIPVVGVIHPGSRTALKVTNTYHVGIIGTIGTVKSGAYEEALKSINNRVMVESLACPPFVELVESGNFESEMAYEVVRETLQPLKNTDIDTLILGCTHYPILGPVIKQVMGDKVQLISSGDETAREVSTILYHSKMLNEGEEQSDHLFLTTGKIGLFKEIASKWFGQPIENVKHIHLEKE train_WT_idx004301 train +nad+ N[C@H](CCC(=O)O)C(=O)O MDNRPIGVMDSGLGGLSVVRVIQQKLPNEEVIFVGDQGHFPYGTKDQAEVRQLALSIGAFLLKHDVKMMVVACNTATAAALPALQAALPIPVIGVIEPGARAALAQDKKGPIGVIATTATTTAGAYPATIERLAPGTPVIAKATQPMVEIVEHGQTGTAKAQEVVSEQLMTFKEHPVKTLIMGCTHFPFLAPEISKAVGPTVALVDPAKETVATAKSWLEQHQAMGNHAHPNYHLYSTGNLPDLRAGVNKWLLSGHFDLGTAQIEEGD train_WT_idx004302 train +l-phenylalanine N[C@@H](CCC(=O)O)C(=O)O MKLNRAIGVIDSGVGGLTVAKELIRQLPKERIIYLGDTARCPYGPRSREEVRQFTWEMTEHLLDLNIKMLVIACNTATAVVLEEMQKQLPIPVVGVIHPGSRTALKVTNTYHVGIIGTIGTVKSGAYEEALKSINNRVMVESLACPPFVELVESGNFESEMAYEVVRETLQPLKNTDIDTLILGCTHYPILGPVIKQVMGDKVQLISSGDETAREVSTILYHSKMLNEGEEQSDHLFLTTGKIGLFKEIASKWFGQPIENVKHIHLEKE train_WT_idx004304 train +nad+ Cc1ncc(COP(=O)(O)O)c(C=O)c1O MKEESILVKAGRKFNDYKGSMNPPVYHSSTILFPTYKDYLNAANGESIYDVINDGVARDYSYSNVGTPTVHYLSNALAEIEGSGQALIYPSGLFALTFAILTFAKAGSHVLIQDNSYYRLRRFAENELPKRGTEVTFYDPTQDITDLIQSNTSLIMIETPGSVTFEISNIEHIVKVAKEHKIVTVCDNSWATPLLFKPLDYGVDVALYAVTKYLAGHSDLVMGAIIAEGEIFKLLYESYKNYGVTIQSHDCYLAHRGLRTLYTRMKRHQNTAMEVAKWLEKHSKIKKVLYPALPFHPQHELWKSYFKGASGTFSIALDREYSCEELSCMVDHMKIFGIGASWGGCDSLILPIDRRSMSRSVMNSDYGGSFIRIFCGLEDPEDLISDLNAALARLPCLNTKTGR train_WT_idx004305 train +l-ethionine N[C@H](CCC(=O)O)C(=O)O MNTDDILFSYGEEDIPLKALSFPIFETTNFYFDSFDEMSKALRNGDYEFVYKRGSNPTTRLVEKKLAALEECEDARLVASGMSAISLSILHFLSSGDHVVCVDEAYSWAKKFFNYLSKKFDIEVSYVPPDAERIVEAITKKTKLIYLESPTSMRMKVIDIRKVTEAAGELKIKTVIDNTWASPIFQKPKLLGVDVVVHSATKYISGHGDVMAGVIAGDVEDMKNIFVDEYKNIGPVLSPIEAWLILRGLRTLELRMKKHYENALVVSDFLMDHPKVLEVNYPMNPRSPQYELASSQMSGGSGLMSFRLKTDSAEKVKEFVESLRVFRMAVSWGSHENLVVPRVAYGDCPKKDVNLIRIHVGLGDPEKLVEDLDQALKKI train_WT_idx004306 train +nadh NCCCC[C@@H](N)C(=O)O MCYSANGNTFLIVDNTQKRIPEEKKPDFVRENVGDLDGVIFVELVDGKYFMDYYNRDGSMAAFCGNGARAFSQYLIDRGWIKEKEFTFLSRAGEIKVIVDDSIWVRMPGVSEKKEMKVDGYEGYFVVVGVPHFVMEVKGIDELDVEKLGRDLRYKTGANVDFYEVLPDRLKVRTYERGVERETKACGTGVTSVFVVYRDKTGAKEVKIQVPGGTLFLKEENGEIFLRGDVKRCSEE train_WT_idx004307 train +2-oxopentanoate N[C@@H](CCC[C@H](N)C(=O)O)C(=O)O MQFSKMHGLGNDFMVVDAVTQNVFFSPELIRRLADRHLGVGFDQLLVVEPPYDPELDFHYRIFNADGSEVAQCGNGARCFARFVRLKGLTNKRDIRVSTANGRMVLTVTDDDLVRVNMGEPNFEPSAVPFRANKAEKTYIMRAAEQTILCGVVSMGNPHCVIQVDDVDTAAVETLGPVLESHERFPERANIGFMQVVKREHIRLRVYERGAGETQACGSGACAAVAVGIQQGLLAEEVRVELPGGRLDIAWKGPGHPLYMTGPAVHVYDGFIHL train_WT_idx004308 train +2-oxohexanoate N[C@@H](CCC[C@H](N)C(=O)O)C(=O)O MCYSANGNTFLIVDNTQKRIPEEKKPDFVRENVGDLDGVIFVELVDGKYFMDYYNRDGSMAAFCGNGARAFSQYLIDRGWIKEKEFTFLSRAGEIKVIVDDSIWVRMPGVSEKKEMKVDGYEGYFVVVGVPHFVMEVKGIDELDVEKLGRDLRYKTGANVDFYEVLPDRLKVRTYERGVERETKACGTGVTSVFVVYRDKTGAKEVKIQVPGGTLFLKEENGEIFLRGDVKRCSEE train_WT_idx004309 train +nh3 N[C@H](CCC[C@H](N)C(=O)O)C(=O)O MIFAKGHGTQNDFVLLPDVDAELVLTAARVAALCDRRKGLGADGVLRVTTAGAAQAVGVLDSLPEGVRVTDWYMDYRNADGSAAQMCGNGVRVFAHYLRASGLEVRDEFVVGSLAGPRPVTCHHVEAAYADVSVDMGKANRLGAGEAVVGGRRFHGLAVDVGNPHLACVDSQLTVDGLAALDVGAPVSFDGAQFPDGVNVEVLTAPVDGAVWMRVHERGVGETRSCGTGTVAAAVAALAAVGSPTGTLTVHVPGGEVVVTVTDATSFLRGPSVLVARGDLADDWWNAMG train_WT_idx004310 train +l-aspartate O=C(O)[C@@H]1C[C@@H](O)CN1 MTIHGFTCIEGHTEGMPVRMVIDGAPTLQGATMNARREDFVAHHDWVRRTLMLEPRGHAHMSGTIFYPPVSDNADFSLLFIETSGCLPMCGHATIGSIAFAIEERLVVPKRPGTVTVDVPAGQIVARYQTDGERVTSVRFTNVPSFLLKRDVEIAIPALGTLAVDIAYGGNFYPIVEVQPNFPGCEHFTPDELLAWGRDVQRAVGDALEVVHPDNPAIRGVRHCMWTGKPIADDAHGRAVVIAGDSLVDRSPCGTGSSARVAQRFARGWLKEGEAYCHESLIGSRFIGRVESTVRLESGVDAVLSSIEGRAWVTGRAQYRVDPSQPYALGFSLQEFVN train_WT_idx004311 train +l-aspartate O=C(O)[C@H]1NCC[C@@H]1O MKQVEIIDSHTGGEPTRLVLSGFPALAGATMADKRDALRERHDQWRRACLLEPRGSDVLVGALYCEPVSPDAACGVIFFNNTGYIGMCGHGTIGLIASLHCLGRIAPGAHKIDTPVGPVDAVLHEDGSVTLRNVPAYRYRRQAAVEVPGHGTVIGDIAWGGNWFFLVAEHGLSVRLDNVAALSAFSCATMQALEEQGITGADGARIDHVELFADDEQADSRNFVMCPGKAYDRSPCGTGTSAKLACLAADGKLAEGEQWVQAGITGSRFVGHYQREGDFIRPYITGRAHITARAMLLIDEQDPFAWGI train_WT_idx004312 train +nad+ O=C(O)[C@@H]1C[C@@H](O)CN1 MKQVEIIDSHTGGEPTRLVLSGFPALAGATMADKRDALRERHDQWRRACLLEPRGSDVLVGALYCEPVSPDAACGVIFFNNTGYIGMCGHGTIGLIASLHCLGRIAPGAHKIDTPVGPVDAVLHEDGSVTLRNVPAYRYRRQAAVEVPGHGTVIGDIAWGGNWFFLVAEHGLSVRLDNVAALSAFSCATMQALEEQGITGADGARIDHVELFADDEQADSRNFVMCPGKAYDRSPCGTGTSAKLACLAADGKLAEGEQWVQAGITGSRFVGHYQREGDFIRPYITGRAHITARAMLLIDEQDPFAWGI train_WT_idx004313 train +nad+ O=C(O)[C@@H]1C[C@@H](O)CN1 MKQIHVIDSHTGGEPTRLVMKGFPQLHGRSMAEQRDELRELHDRWRRACLLEPRGNDVLVGALYCPPVSADATCGVIFFNNAGYLNMCGHGTIGLVASLQHLGLIAPGVHKIDTPVGQVSATLHEDGAITVANVPSYRYRQHVAVNVPGHGVVHGDIAWGGNWFFLVAEHGQRIELDNREVLTEYTWAMLKALEAQGITGENGAPIDHVELFADDPNADSRNFVMCPGKAYDRSPCGTGTSAKLACLAADGTLAEGQTWVQASITGSQFHGRYERDGERIRPFITGRAHMTADSTLLIDEQDPFAWGI train_WT_idx004314 train +l-glutamate O=C(O)[C@@H]1CCCN1 MKQIHVIDSHTGGEPTRLVMKGFPQLHGRSMAEQRDELRELHDRWRRACLLEPRGNDVLVGALYCPPVSADATCGVIFFNNAGYLNMCGHGTIGLVASLQHLGLIAPGVHKIDTPVGQVSATLHEDGAITVANVPSYRYRQHVAVNVPGHGVVHGDIAWGGNWFFLVAEHGQRIELDNREVLTEYTWAMLKALEAQGITGENGAPIDHVELFADDPNADSRNFVMCPGKAYDRSPCGTGTSAKLACLAADGTLAEGQTWVQASITGSQFHGRYERDGERIRPFITGRAHMTADSTLLIDEQDPFAWGI train_WT_idx004315 train +nh3 O=C(O)[C@@H]1C[C@@H](O)CN1 MRSTKVIHIVGCHAEGEVGDVIVGGVAPPPGKTVWEQSRFIASDETLRNFVLNEPRGGVFRHVNLLVPPKDPRAQMGFIIMEPADTPPMSGSNSICVSTVLLDSGIIPMQEPVTRMVLEAPGGLIEVEAECRNGKAERISVRNVPSFADRLNASLEVEGLGTITVDTAYGGDSFVIVDAASIGMKIEPGQARELAEIGVKITKAANEQLGFRHPEKDWNHISFCQITEPVTRDGDILTGVNTVAIRPAKLDRSPTGTGCSARMAVLHAKGQMKVGERFIGKSVLGTEFHCRLDKTLELGGKPAISPIISGRAWVTGTSQLMLDPSDPFPSGYRLSDTWPNMPE train_WT_idx004317 train +l-glutamate O=C(O)[C@H]1NCC[C@@H]1O MRWKRMMQLLDVHCEGEIGKVAIGGVPKIPGDTVADQLHWLNTDPKGRELRHFLVLEPRGAPIGSVNLLLPAKDSRADAAFIILQPDQAHASSGSNSICVTTALLESGMIEMQEPETVVMLETAAGLVKAVAQCRDGHCDSVTLTMVPSFVHELDAQIATESWGEIRFDLAYGGVFYALVDVRQLGLTIEPGNARRLVEAGMLLKGEINQRIQVVHPDIPAISGVAYVMFRDEDPDGAVRTCTTMWPGRVDRSPCGTGNSANLATLHARGRVKPGDSFLSRSIIGSQFTVGLQGLTTVAGRSAVIPTITGRGFTYGIHQVALDAFDPLGGGFVLTDVWGAAAETIKI train_WT_idx004319 train +nadph O=C(O)[C@@H]1C[C@@H](O)CN1 MRWKRMMQLLDVHCEGEIGKVAIGGVPKIPGDTVADQLHWLNTDPKGRELRHFLVLEPRGAPIGSVNLLLPAKDSRADAAFIILQPDQAHASSGSNSICVTTALLESGMIEMQEPETVVMLETAAGLVKAVAQCRDGHCDSVTLTMVPSFVHELDAQIATESWGEIRFDLAYGGVFYALVDVRQLGLTIEPGNARRLVEAGMLLKGEINQRIQVVHPDIPAISGVAYVMFRDEDPDGAVRTCTTMWPGRVDRSPCGTGNSANLATLHARGRVKPGDSFLSRSIIGSQFTVGLQGLTTVAGRSAVIPTITGRGFTYGIHQVALDAFDPLGGGFVLTDVWGAAAETIKI train_WT_idx004320 train +adp O=C(O)[C@@H]1C[C@@H](O)CN1 MRWKRTLQLLDVHCEGEIGRVVTGGAPKIPGNTVAEQLHWMNTDPQGEALRRFLTLEPRGTPMGSVDLLLPPKHPDAHAAFVILQPDQAHASSGSNSICATTALLESGMVEMQEPETVIILETAAGLVKATATCRDGRCEKVKLTMVPSFVHELDVSIDTPEWGRVTMDISYGGIFYALVDVRQIGLTIEKANAAKLVAAGMTLKDLVNREMTVVHPEIPAISGVAYVMFRDVDADGSIRTCTTMWPGRADRSPCGTGNSANLATLYARGKVKVGDEYKSRSIIGSEFDVGLSAVTEVAGRPAVIPTIAGRGFTFGLHQVGLDPFDPLGDGFAMTDVWGPEAGNI train_WT_idx004322 train +2-oxoglutarate O=C(O)[C@@H]1C[C@@H](O)CN1 MSEELTLQLIDLHAGGDVSRIVTGGIDPLPGNTVREKMEYLREDADGLRQLLLSEPYGIPEMSVDLLVPASDPEAEVGYIIMEVMGYPIYSGSNTICTATAVLESGLVPKREGHQRFILESAAGLVHIEARVENGVVEAITCEGLPSYIDTYRASIHVPSVGDVTYSVAYSGGFYAMVDAAELGFSLNRDEEARLAECAHAIVEAIQAERGFSHYTLGDVGPLPFLHFMGPVEQVADGFFRSRSTTYVHPGVICRSTTGTGTSARLALMHHEGTLQPGDKLETVSLRGTGFIGEFTGSRQEGDHRVAENTITGKAHMLARSDIVINCNDPLVECGSLHHILTSGHRRTEALPVEEEVSLSD train_WT_idx004323 train +nadph O=C(O)[C@@H]1C[C@@H](O)CN1 MRVIDSHTAGEPTRLVVEGGPDLGPGSLIEKAACLEAEHMDFCASVVLEPRGHDAIIGALLLPPSQPDCAAAVIYFNNLQNLGMCGHATIGLAVTLAHMGRIDPGRHKFETPVGIVEVDLQDANTVSVVNVESYRLHKDVTVEVPGHGKVTGDVAWGGNWFFLVKESPFDLTLENVPALTAYTKTIRQALENAGVTGTDCAWIDHIELFGPPKDPFAQSRNFVLCPGGAYDRSPCGTGCSAKLACLAEDGVLAPGEDWIQESVIGSTYRISYQPGTTKGVIPTITGQAFVTSDAHLIFNPADPYRFGIRPQNWTTSWITRTLSVEHG train_WT_idx004324 train +nadh O=C(CO)[C@H](O)[C@H](O)COP(=O)(O)O MSTLKIAPSILAADYANFASELARIEETDAEYVHIDIMDGQFVPNISFGADVVASMRKHSKLVFDCHLMVVDPERYVEAFAQAGADIMTIHTESTRHIHGALQKIKAAGMKAGVVINPGTPATALEPLLDLVDQVLIMTVNPGFGGQAFIPECLEKVATVAKWRDEKGLSFDIEVDGGVDNKTIRACYEAGANVFVAGSYLFKASDLVSQVQTLRTALNV train_WT_idx004325 train +l-glutamate O=C(CO)[C@H](O)[C@H](O)COP(=O)(O)O MKISPSLMCMDLLKFKEQIEFIDSHADYFHIDIMDGHFVPNLTLSPFFVSQVKKLATKPLDCHLMVTRPQDYIAQLARAGADFITLHPETINGQAFRLIDEIRRHDMKVGLILNPETPVEAMKYYIHKADKITVMTVDPGFAGQPFIPEMLDKLAELKAWREREGLEYEIEVDGSCNQATYEKLMAAGADVFIVGTSGLFNHAENIDEAWRIMTAQILAAKSEVQPHAKTA train_WT_idx004326 train +l-glutamate Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](C)C(=O)[C@H](O)[C@H]3O)O2)c(=O)nc1O MTENFFGKTLAARPVEAIPGMLEFDIPVHGDNRGWFKENFQKEKMLPLGFPESFFAEGKLQNNVSFSRKNVLRGLHAEPWDKYISVADGGKVLGTWVDLREGETFGNTYQTVIDASKSIFVPRGVANGFQVLSDFVAYSYLVNDYWALELKPKYAFVNYADPSLDIKWENLEEAEVSEADENHPFLKDVKPLRKEDL train_WT_idx004327 train +l-glutamate CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O MKVLTVFGTRPEAIKMAPVILELQKHNTITSKVCITAQHREMLDQVLSLFEIKADYDLNIMKPNQSLQEITTNIISSLTDVLEDFKPDCVLVHGDTTTTFAASLAAFYQKIPVGHIEAGLRTYNLYSPWPEEANRRLTSVLSQWHFAPTEDSKNNLLSESIPSDKVIVTGNTVIDALMVSLEKLKITTIKKQMEQAFPFIQDNSKVILITAHRRENHGEGIKNIGLSILELAKKYPTFSFVIPLHLNPNVRKPIQDLLSSVHNVHLIEPQEYLPFVYLMSKSHIILSDSGGIQEEAPSLGKPVLVLRDTTERPEAVAAGTVKLVGSETQNIIESFTQLIEYPEYYEKMANIENPYGIGNASKIIVETLLKNR train_WT_idx004328 train +l-glutamate CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O MEKNGNNRKLRVCVATCNRADYSKLAPIMFGIKTEPAFFELDVVVLGSHLIDDYGNTYRMIEQDDFDINTRLHTIVRGEDEAAMVESVGLALVKLPDVLNRLKPDIMIVHGDRFDALALATSAALMNIRILHIEGGEVSGTIDDSIRHAITKLAHYHVCCTRSAEQHLISMCEDHDRILLAGCPSYDKLLSAKNKDYMSIIRMWLGDDVKCKDYIVALQHPVTTDIKHSIKMFELTLDALISFNKRTLVLFPNIDAGSKEMVRVMRKKGIEHHPNFRAVKHVPFDQFIQLVAHAGCMIGNSSCGVREVGAFGTPVINLGTRQIGRETGENVLHVRDADTQDKILQALHLQFGKQYPCSKIYGDGNAVPRILKFLKSIDLQEPLQKKFCFPPVKENISQDIDHILETLSALAVDLGGTNLRVAIVSMKGEIVKKYTQFNPKTYEERISLILQMCVEAAAEAVKLNCRILGVGISTGGRVNPQEGVVLHSTKLIQEWNSVDLRTPLSDTLHLPVWVDNDGNCAAMAERKFGQGKGQENFVTLITGTGIGGGIIHQHELIHGSSFCAAELGHLVVSLDGPDCSCGSHGCIEAYASGMALQREAKKLHDEDLLLVEGMSVPKDEAVGALHLIQAAKLGNVKAQSILRTAGTALGLGVVNILHTMNPSLVILSGVLASHYIHIVRDVIRQQALSSVQDVDVVVSDLVDPALLGAASMVLDYTTRRIH train_WT_idx004329 train +l-aspartate O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MAEKVLVTGGAGYIGSHTVLELLEAGYLPVVIDNFHNAFRGGGSLPESLRRVQELTGRSVEFEEMDILDQGALQRLFKKYSFMAVIHFAGLKAVGESVQKPLDYYRVNLTGTIQLLEIMKAHGVKNLVFSSSATVYGNPQYLPLDEAHPTGGCTNPYGKSKFFIEEMIRDLCQADKTWNAVLLRYFNPTGAHASGCIGEDPQGIPNNLMPYVSQVAIGRREALNVFGNDYDTEDGTGVRDYIHVVDLAKGHIAALRKLKEQCGCRIYNLGTGTGYSVLQMVQAMEKASGKKIPYKVVARREGDVAACYANPSLAQEELGWTAALGLDRMCEDLWRWQKQNPSGFGTQA train_WT_idx004332 train +d-aspartate O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MAKSVLVTGGAGYIGSHTVLQLLEGGYSAVVVDNYDNSSAASLQRVKKLAGENGNRLSFHQVDLRDRPALEKIFSETKFDAVIHFAGLKAVGESVEKPLLYYNNNIVGTVTLLEVMAQYGCKNLVFSSSATVYGWPKEVPCTEESPISATNPYGRTKLFIEEICRDVHRSDSEWKIILLRYFNPVGAHPSGYIGEDPLGVPNNLMPYVQQVAVGRRPHLTVFGTDYKTKDGTGVRDYIHVMDLADGHIAALRKLDDLKISCEVYNLGTGNGTSVLEMVAAFEKASGKKIPLVMAGRRPGDAEVVYASTEKAERELNWKAKNGIEEMCRDLWNWASNNPYGYNSSSNGSSS train_WT_idx004333 train +d-glutamate O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MVGNILVTGGAGYIGSHTVLQLLLGGYNTVVIDNLDNSSLVSIQRVKDLAGDHGQNLTVHQVDLRDKPALEKVFSETKFDAVMHFAGLKAVGESVAKPLLYYNNNLIATITLLEVMAAHGCKKLVFSSSATVYGWPKEVPCTEESPLSGMSPYGRTKLFIEDICRDVQRGDPEWRIIMLRYFNPVGAHPSGRIGEDPCGTPNNLMPYVQQVVVGRLPNLKIYGTDYTTKDGTGVRDYIHVVDLADGHICALQKLDDTEIGCEVYNLGTGKGTTVLEMVDAFEKASGMKIPLVKVGRRPGDAETVYASTEKAERELNWKANFGIEEMCRDQWNWASNNPFGYGSSPNST train_WT_idx004335 train +d-glutamate O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MMARNVLVSGGAGYIGSHTVLQLLLGGYSVVVVDNLDNSSAVSLQRVKKLAAEHGERLSFHQVDLRDRSALEKIFSETKFDAVIHFAGLKAVGESVEKPLLYYNNNLVGTITLLEVMAQHGCKNLVFSSSATVYGSPKEVPCTEEFPISALNPYGRTKLFIEEICRDVYGSDPEWKIILLRYFNPVGAHPSGDIGEDPRGIPNNLMPFVQQVAVGRRPHLTVFGNDYNTKDGTGVRDYIHVIDLADGHIAALRKLEDCKIGCEVYNLGTGNGTSVLEMVDAFEKASGKKIPLVIAGRRPGDAEVVYASTERAESELNWKAKYGIEEMCRDLWNWASNNPYGYDSSSEDNSH train_WT_idx004336 train +n-methyl-d-aspartic acid O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MVSAVLRTILVTGGAGYIGSHTVLQLLLQGFRVVVVDSLDNASEEAIRRVRQLANNTNLLEFRKVDLRDKAALEDIFSSQRFEAVIHFAGLKAVGESVEKPLLYYDNNLIGTITLLQVMAAHGCKKLVFSSSATVYGWPKEVPCTEEFPLSATNPYGRTKLVIEDICRDLQRSDPDWKIILLRYFNPVGAHPSGYIGEDPLGVPNNLMPYVQQVAVGRRPALTVYGTDYNTKDGTGVRDYIHVVDLADGHIAALRKLYEDSDRIGCEVYNLGTGKGTSVLEMVAAFEKACGKKIPLVYAGRRAGDAETVYAATAKAEKELKWKAKFGVEEMCRDLWNWASKNPYGYGSSDNGH train_WT_idx004337 train +d-aspartate OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O MASVTRAVFGELPSGGGTVEKFQLQSDLLRVDIISWGCTITALEVKDRQGRASDVVLGFAELEGYLQKQPYFGAVIGRVANRIAKGTFKVDGKEYHLAINKEPNSLHGGVRGFDKVLWTPRVLSNGVQFSRISPDGEEGYPGELKVWVTYTLDGGELIVNYRAQASQATPVNLTNHSYFNLAGQASPNINDHEVTIEADTYLPVDETLIPTGEVAPVQGTAFDLRKPVELGKHLQDFHLNGFDHNFCLKGSKEKHFCARVHHAASGRVLEVYTTQPGVQFYTGNFLDGTLKGKNGAVYPKHSGFCLETQNWPDAVNQPRFPPVLLRPGEEYDHTTWFKFSVA train_WT_idx004340 train +d-aspartate [Co+2] MLEDLKRQVLEANLALPKHNLVTLTWGNVSAVDRERGVFVIKPSGVDYSVMTADDMVVVSIETGEVVEGTKKPSSDTPTHRLLYQAFPSIGGIVHTHSRHATIWAQAGQSIPATGTTHADYFYGTIPCTRKMTDAEINGEYEWETGNVIVETFEKQGIDAAQMPGVLVHSHGPFAWGKNAEDAVHNAIVLEEVAYMGIFCRQLAPQLPDMQQTLLDKHYLRKHGAKAYYGQ train_WT_idx004342 train +d-glutamate O=C([O-])/C=C\C(=O)[O-] MKTYRIGQIVPSSNTTMETEIPAMLQARYAEFPEERFTFHSSRMRMMHVNPEELKAMDIASDRCAVELSDARMSVMAYACLVAIMAQGDGYHRVSQARLQNTVKENGVEIPVLSSAGALVDTLKEFGYKKVSIITPYMKPLTKRVADYIEAEGIEVQDSISLEVSDNLEVGLLNPENLLEHVKRLNHDGVDAVILSACVQMPSLPAIQRAQDQIGKPVLSAAVWTVYQMLKNLGLETRVPNAGHILSGVKPQA train_WT_idx004343 train +d-glutamate C[C@H](N=C(O)[C@H](C)N=C(O)CCC(=O)O)C(=O)N1CCC[C@H]1C(O)=N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1 MAAIPPDSWQPPNVYLETSMGIIVLELYWKHAPKTCKNFAELARRGYYNGTKFHRIIKDFMIQGGDPTGTGRGGASIYGKQFEDELHPDLKFTGAGILAMANAGPDTNGSQFFVTLAPTQWLDGKHTIFGRVCQGIGMVNRVGMVETNSQDRPVDDVKIIKAYPSG train_WT_idx004344 train +fad O=C[C@H](O)COP(=O)(O)O MASKPQPIAAANWKCNGSESLLVPLIETLNAATFDHDVQCVVAPTFLHIPMTKARLTNPKFQIAAQNAITRSGAFTGEVSLQILKDYGISWVVLGHSERRLYYGETNEIVAEKVAQACAAGFHVIVCVGETNEEREAGRTAAVVLTQLAAVAQKLSKEAWSRVVIAYEPVWAIGTGKVATPQQAQEVHELLRRWVRSKLGTDIAAQLRILYGGSVTAKNARTLYQMRDINGFLVGGASLKPEFVEIIEATK train_WT_idx004345 train +n-methyl-d-aspartic acid O=C[C@H](O)COP(=O)(O)O MSKPQPIAAANWKCNGSQQSLSELIDLFNSTSINHDVQCVVASTFVHLAMTKERLSHPKFVIAAQNAIAKSGAFTGEVSLPILKDFGVNWIVLGHSERRAYYGETNEIVADKVAAAVASGFMVIACIGETLQERESGRTAVVVLTQIAAIAKKLKKADWAKVVIAYEPVWAIGTGKVATPQQAQEAHALIRSWVSSKIGADVAGELRILYGGSVNGKNARTLYQQRDVNGFLVGGASLKPEFVDIIKATQ train_WT_idx004346 train +sarcosine O=C(CO)COP(=O)(O)O MAPRKFFVGGNWKMNGDKKSLGELIHTLNGAKLSADTEVVCGAPSIYLDFARQKLDAKIGVAAQNCYKVPKGAFTGEISPAMIKDIGAAWVILGHSERRHVFGESDELIGQKVAHALAEGLGVIACIGEKLDEREAGITEKVVFEQTKAIADNVKDWSKVVLAYEPVWAIGTGKTATPQQAQEVHEKLRGWLKSHVSDAVAQSTRIIYGGSVTGGNCKELASQHDVDGFLVGGASLKPEFVDIINAKH train_WT_idx004347 train +d-alanine O=C[C@H](O)COP(=O)(O)O MAPSRKFFVGGNWKMNGRKKNLGELITTLNAAKVPADTEVVCAPPTAYIDFARQKLDPKIAVAAQNCYKVTNGAFTGEISPGMIKDCGATWVVLGHSERRHVFGESDELIGQKVAHALSEGLGVIACIGEKLDEREAGITEKVVFEQTKVIADNVKDWSKVVLAYEPVWAIGTGKTATPQQAQEVHEKLRGWLKSNVSDAVAQSTRIIYGGSVTGATCKELASQPDVDGFLVGGASLKPEFVDIINAKQ train_WT_idx004349 train +l-ornithine C=C(OP(=O)(O)O)C(=O)O MARTFFVGGNFKLNGSKQSIKEIVERLNTASIPENVEVVICPPATYLDYSVSLVKKPQVTVGAQNAYLKASGAFTGENSVDQIKDVGAKWVILGHSERRSYFHEDDKFIADKTKFALGQGVGVILCIGETLEEKKAGKTLDVVERQLNAVLEEVKDWTNVVVAYEPVWAIGTGLAATPEDAQDIHASIRKFLASKLGDKAASELRILYGGSANGSNAVTFKDKADVDGFLVGGASLKPEFVDIINSRN train_WT_idx004351 train +l-lysine C=C(OP(=O)(O)O)C(=O)O MAPSRKFFVGGNWKMNGRKKNLGELITTLNAAKVPADTEVVCAPPTAYIDFARQKLDPKIAVAAQNCYKVTNGAFTGEISPGMIKDCGATWVVLGHSERRHVFGESDELIGQKVAHALSEGLGVIACIGEKLDEREAGITEKVVFEQTKVIADNVKDWSKVVLAYEPVWAIGTGKTATPQQAQEVHEKLRGWLKSNVSDAVAQSTRIIYGGSVTGATCKELASQPDVDGFLVGGASLKPEFVDIINAKQ train_WT_idx004352 train +l-isoleucine O=C(CO)COP(=O)(O)O MAPSRKFFVGGNWKMNGRKKCLGELICTLNAAKLPADTEVVCAPPTAYIDFARQKLDPKIAVAAQNCYKVTNGAFTGEISPGMIKDLGATWVVLGHSERRHIFGESDELIGQKVNHALSEGLGVIACIGEKLDEREAGITEKVVFEQTKAIADNVKDWCKVVLAYEPVWAIGTGKTATPQQAQEVHEKLRGWLKCNVSEGVAQCTRIIYGGSVTGATCKELASQPDVDGFLVGGASLKPEFVDIINAKQ train_WT_idx004354 train +l-histidine O=C[C@H](O)COP(=O)(O)O MAPRKFFVGGNWKMNGDKKSLGELIHTLNGAKLSADTEVVCGAPSIYLDFARQKLDAKIGVAAQNCYKVPKGAFTGEISPAMIKDIGAAWVILGHSERRHVFGESDELIGQKVAHALAEGLGVIACIGEKLDEREAGITEKVVFEQTKAIADNVKDWSKVVLAYEPVWAIGTGKTATPQQAQEVHEKLRGWLKSHVSDAVAQSTRIIYGGSVTGGNCKELASQHDVDGFLVGGASLKPEFVDIINAKH train_WT_idx004355 train +l-norvaline O=C[C@H](O)COP(=O)(O)O MSARKFVVGGNWKCNGTLASIETLTKGVAASVDAELAKKVEVIVGVPFIYIPKVQQILAGEANGANILVSAENAWTKSGAYTGEVHVGMLVDCQVPYVILGHSERRQIFHESNEQVAEKVKVAIDAGLKVIACIGETEAQRIANQTEEVVAAQLKAINNAISKEAWKNIILAYEPVWAIGTGKTATPDQAQEVHQYIRKWMTENISKEVAEATRIQYGGSVNPANCNELAKKADIDGFLVGGASLDAAKFKTIINSVSEKF train_WT_idx004356 train +l-arginine O=C(CO)COP(=O)(O)O MSARKFVVGGNWKCNGTLASIETLTKGVAASVDAELAKKVEVIVGVPFIYIPKVQQILAGEANGANILVSAENAWTKSGAYTGEVHVGMLVDCQVPYVILGHSERRQIFHESNEQVAEKVKVAIDAGLKVIACIGETEAQRIANQTEEVVAAQLKAINNAISKEAWKNIILAYEPVWAIGTGKTATPDQAQEVHQYIRKWMTENISKEVAEATRIQYGGSVNPANCNELAKKADIDGFLVGGASLDAAKFKTIINSVSEKF train_WT_idx004357 train +l-norleucine O=C(CO)COP(=O)(O)O MSKPQPIAAANWKCNGSQQSLSELIDLFNSTSINHDVQCVVASTFVHLAMTKERLSHPKFVIAAQNAIAKSGAFTGEVSLPILKDFGVNWIVLGHSERRAYYGETNEIVADKVAAAVASGFMVIACIGETLQERESGRTAVVVLTQIAAIAKKLKKADWAKVVIAYEPVWAIGTGKVATPQQAQEAHALIRSWVSSKIGADVAGELRILYGGSVNGKNARTLYQQRDVNGFLVGGASLKPEFVDIIKATQ train_WT_idx004358 train +l-methionine O=C[C@H](O)COP(=O)(O)O GSHMPTRKKFVAGNWKMNTTLAEAKALGAAVAKGVTDDRVTVAVFPPYPWLTAVGEVLKGSPVALGAQDVSSEKKGAFTGEVSPAMLLETGCKYALIGHSERRHIIGESETFINHKVHTALEEGLSVVLCMGETLAERERGLQERVFQRQVYAACAGLTDEQFGRIVIAYEPVWAIGTGKVATPEQAQEAHAFVRSKLRLLYGDKIADSTPIVYGGSVTPDNTVGLMSQPDVDGALVGGASLKADSFLAIVKAAG train_WT_idx004359 train +l-leucine O=C[C@H](O)COP(=O)(O)O MRTPIIAGNWKMHYTIDEAVKLVEELKPLVKDAKCEVVVCPTFVCLDAVKKAVEGTNIKVGAQNMHFEEKGAFTGEIAPRMLEAMNIDYVIIGHSERREYFNETDETCNKKVKAAFAHNLTPILCCGETLEQRENGTTNDVIKAQITADLEGLTKEQAEKVVIAYEPIWAIGTGKTATSDQANETIAAIRAMVAEMFGQEVADKVRIQYGGSVKPNTIAEQMAKSDIDGALVGGASLVAADFAQIVNY train_WT_idx004360 train +l-leucine OC1OC[C@@H](O)[C@H](O)[C@@H]1O MRGTEWREARDRVAEMFRKAGIALTPSELEKVEVADFGLGNLAVQGLQLVTYINTDRYCAKELALFPHQTCPEHLHPPVGGDPGKMETFRCRWGKVFLYVEGEPAASVQAAVPPGSEAYYTVFHEIVLTPGEQYTIPPGTKHWFQGGPEGAIVSEFSSTSRDEFDIFTDPKVERMPVIEFDD train_WT_idx004361 train +l-lysine OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O MRGTEWREARDRVAEMFRKAGIALTPSELEKVEVADFGLGNLAVQGLQLVTYINTDRYCAKELALFPHQTCPEHLHPPVGGDPGKMETFRCRWGKVFLYVEGEPAASVQAAVPPGSEAYYTVFHEIVLTPGEQYTIPPGTKHWFQGGPEGAIVSEFSSTSRDEFDIFTDPKVERMPVIEFDD train_WT_idx004362 train +l-lysine NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1N=CN[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O MLVVPAIDLFRGKVARMIKGRKENTIFYEKDPVELVEKLIEEGFTLIHVVDLSNAIENSGENLPVLEKLSEFAEHIQIGGGIRSLDYAEKLRKLGYRRQIVSSKVLEDPSFLKSLREIDVEPVFSLDTRGGRVAFKGWLAEEEIDPVSLLKRLKEYGLEEIVHTEIEKDGTLQEHDFSLTKKIAIEAEVKVLAAGGISSENSLKTAQKVHTETNGLLKGVIVGRAFLEGILTVEVMKRYAR train_WT_idx004363 train +l-proline NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1N=CN[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O MIIPALDLIDGTVVRLHQGDYGKQRDYGNDPLPRLQDYAAQGAEVLHLVDLTGAKDPAKRQIPLIKTLVAGVNVPVQVGGGVRSEEDVAALLEAGVARVVVGSTAVKSQDMVKGWFERFGADALVLALDVRIDEQGNKQVAVSGWQENSGVSLEQLVETYLPVGLKHVLCTDISRDGTLAGSNVSLYEEVCARYPQVAFQSSGGIGDIDDVAALRGTGVRGVIVGRALLEGKFTVKEAIACWQNA train_WT_idx004364 train +l-serine O=C(O)c1ccccc1N[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O MMQTVLAKIVADKAIWVEARKQQQPLASFQNEVQPSTRHFYDALQGARTAFILECKKASPSKGVIRDDFDPARIAAIYKHYASAISVLTDEKYFQGSFNFLPIVSQIAPQPILCKDFIIDPYQIYLARYYQADACLLMLSVLDDDQYRQLAAVAHSLEMGVLTEVSNEEEQERAIALGAKVVGINNRDLRDLSIDLNRTRELAPKLGHNVTVISESGINTYAQVRELSHFANGFLIGSALMAHDDLHAAVRRVLLGENKVCGLTRGQDAKAAYDAGAIYGGLIFVATSPRCVNVEQAQEVMAAAPLQYVGVFRNHDIADVVDKAKVLSLAAVQLHGNEEQLYIDTLREALPAHVAIWKALSVGETLPAREFQHVDKYVLDNGQGGSGQRFDWSLLNGQSLGNVLLAGGLGADNCVEAAQTGCAGLDFNSAVESQPGIKDARLLASVFQTLRAY train_WT_idx004365 train +l-glutamate O=C(CO)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MCTARTAEEIFVETIAVKTRILNDRVLLEAARAIGDRLIAGYRAGARVFMCGNGGSAADAQHFAAELTGHLIFDRPPLGAEALHANSSHLTAVANDYDYDTVFARALEGSARPGDTLFAISTSGNSMSVLRAAKTARELGVTVVAMTGESGGQLAEFADFLINVPSRDTGRIQESHIVFIHAISEHVEHALFAPRQ train_WT_idx004366 train +3,4-dehydro-l-proline O=C(CO)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MIDNLIKKEFLAHKEALEKSLEGLQEALKQSVHLLIETLENQGKILICGNGGSASDAQHFAAELTGRYKLERKGLSAISLNTDISALTAIANDYGYEEVFARQVEALGVKNDVLIGISTSGNSKNVLKAYEKAKDLEMKTLSLAGRDGGKMKPLSDMALIVPSDDTPRIQEMHILMIHILCDCIERHFAHKN train_WT_idx004367 train +l-2,4-diaminobutanoate O=C(CO)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MYQDLIRNELNEAAETLANFLKDDANIHAIQRAAVLLADSFKAGGKVLSCGNGGSHCDAMHFAEELTGRYRENRPGYPAIAISDVSHISCVGNDFGFNDIFSRYVEAVGREGDVLLGISTSGNSANVIKAIAAAREKGMKVITLTGKDGGKMAGTADIEIRVPHFGYADRIQEIHIKVIHILIQLIEKEMVK train_WT_idx004368 train +l-isoleucine OC1OC[C@H](O)[C@H](O)[C@H]1O MMLSLRPYEFWFVTGSQHLYGEEALKQVEEHSMMIVNELNQDSVFPFPLVFKSVVTTPEEIRRVCLEANASEQCAGVITWMHTFSPAKMWIGGLLELRKPLLHLHTQFNRDIPWDSIDMDFMNLNQSAHGDREYGFIGARMGVARKVVVGHWEDPSVRERLAKWMRTAVAFAESRHLKVARFGDNMREVAVTEGDKVGAQIQFGWSVNGYGVGDLVQYIRDVSEQKINELLEEYAELYDIVPAGRQDGPVRESIREQARIELGLKAFLKDGNFAAFTTTFEDLHGMKQLPGLAVQRLMAEGYGFGGEGDWKTAALVRLMKVMADGKGTSFMEDYTYHFEPGNEMILGAHMLEVCPTIAATRPRIEVHPLSIGGKEDPARLVFDGGEGAAVNASLIDLGHRFRLIVNEVDAVKPEHDMPKLPVARILWKPRPSLRDSAEAWILAGGAHHTCFSFAVTTEQLQDFAEMAGIECVVINEHTSVSSFKNELRWNEVFWRGR train_WT_idx004369 train +l-histidine OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O MLSVPDYEFWFVTGSQHLYGEEQLKSVAKDAQDIADKLNASGKLPYKVVFKDVMTTAESITNFMKEVNYNDKVAGVITWMHTFSPAKNWIRGTELLQKPLLHLATQYLNNIPYADIDFDYMNLNQSAHGDREYAYINARLQKHNKIVYGYWGDEDVQEQIARWEDVAVAYNESFKVKVARFGDTMRNVAVTEGDKVEAQIKMGWTVDYYGIGDLVEEINKVSDADVDKEYADLESRYEMVQGDNDADTYKHSVRVQLAQYLGIKRFLERGGYTAFTTNFEDLWGMEQLPGLASQLLIRDGYGFGAEGDWKTAALGRVMKIMSHNKQTAFMEDYTLDLRHGHEAILGSHMLEVDPSIASDKPRVEVHPLDIGGKDDPARLVFTGSEGEAIDVTVADFRDGFKMISYAVDANKPEAETPNLPVAKQLWTPKMGLKKGALEWMQAGGGHHTMLSFSLTEEQMEDYATMVGMTKAFLK train_WT_idx004370 train +l-histidine OC1OC[C@H](O)[C@H](O)[C@H]1O MLNTENYEFWFVTGSQSLYGEETLRSVEKDAKEIVEKLNASHQLPYPIVFKLVATTADNITKVMKEANYNDHVAGVITWMHTFSPAKNWIRGTKLLQKPLLHLATQFLNKIPYDTIDFDYMNLNQSAHGDREYAFINARLRKNNKIISGYWGDEDVQKAMAKWMDVAVAYNESFKIKVVTFADKMRNVAVTDGDKVEAQIKFGWTVDYWGVGDLVAEVNAVSEADIDAKYADLQKEYDFVEGQNTPEKFEHNVKYQIREYFGLKKFMDDRGYTAFTTNFEDLVGLEQLPGLAAQLLMAEGYGFAGEGDWKTAALDRLLKIMAHNEKTVFMEDYTLDLRQGHEAILGSHMLEVDPSIASDKPRVEVHPLDIGDKDDPARLVFTGMQGDAVDVTMADYGDEFKLMSYDVRGNKPEADTPHLPVAKQLWTPKQGLREGAVGWLTVGGGHHTVLSFAVDSEQLQDLSHLFDLTYVNIK train_WT_idx004371 train +l-norvaline [Mg+2] MLNTENYEFWFVTGSQSLYGEETLRSVEKDAKEIVEKLNASHQLPYPIVFKLVATTADNITKVMKEANYNDHVAGVITWMHTFSPAKNWIRGTKLLQKPLLHLATQFLNKIPYDTIDFDYMNLNQSAHGDREYAFINARLRKNNKIISGYWGDEDVQKAMAKWMDVAVAYNESFKIKVVTFADKMRNVAVTDGDKVEAQIKFGWTVDYWGVGDLVAEVNAVSEADIDAKYADLQKEYDFVEGQNTPEKFEHNVKYQIREYFGLKKFMDDRGYTAFTTNFEDLVGLEQLPGLAAQLLMAEGYGFAGEGDWKTAALDRLLKIMAHNEKTVFMEDYTLDLRQGHEAILGSHMLEVDPSIASDKPRVEVHPLDIGDKDDPARLVFTGMQGDAVDVTMADYGDEFKLMSYDVRGNKPEADTPHLPVAKQLWTPKQGLREGAVGWLTVGGGHHTVLSFAVDSEQLQDLSHLFDLTYVNIK train_WT_idx004372 train +l-methionine [Mn+2] MLSLRPYEFWFVTGSQHLYGEEALKQVEEHSMMIVNELNQDSVFPFPLVFKSVVTTPEEIRRVCLEANASEQCAGVITWMHTFSPAKMWIGGLLELRKPLLHLHTQFNRDIPWDSIDMDFMNLNQSAHGDREYGFIGARMGVARKVVVGHWEDPEVRERLAKWMRTAVAFAESRNLKVARFGDNMREVAVTEGDKVGAQIQFGWSVNGYGIGDLVQYIRDVSEQKVNELLDEYEELYDIVPAGRQEGPVRESIREQARIELGLKAFLQDGNFTAFTTTFEDLHGMKQLPGLAVQRLMAEGYGFGGEGDWKTAALVRLMKVMADGKGTSFMEDYTYHLEPGNEMILGAHMLEVCPTIAATRPRIEVHPLSIGGKEDPARLVFDGGEGAAVNASLIDLGHRFRLIVNEVDAVKPEHDMPKLPVARILWKPRPSLRDSAEAWILAGGAHHTCFSFAVTTEQLQDFAEMAGIECVVINEHTSVSSFKNELKWNEVFWRGR train_WT_idx004373 train +l-methionine OC1OC[C@@H](O)[C@H](O)[C@H]1O GVTFHDDDLIPF train_WT_idx004374 train +l-norleucine OC1OC[C@@H](O)[C@H](O)[C@H]1O RHAGSAHTF train_WT_idx004375 train +l-alanine OC1OC[C@@H](O)[C@H](O)[C@H]1O MAYFNDIAPIKYEGTKTKNMFAFRHYNPEEVVAGKTMEEQLHFALAFWHTITMDGSDPFGGATMERPWDLEGGSELDRAHRRVDAFFEIAEKLGVKYYCFHDIDIAPTGNSLKEFYANLDEITDHLLEKQKATGIKLLWNTANMFSNPRYMNGVSTSNRAEVFAYGAAQVKKGLELSKKLGGENYVFWGGREGYESLLNTDRGLEMDHMAKFFHLAIDYAKSINHLPIFLIEPKPKEPMTHQYDFDAATALAFLQKYDLDKYFKLNLETNHAWLVGHTFEHELNTARTFNALGSIDANQGNYLLGWDTDEFPTLVIDITLAMHQILLNGGLGKGGINFDAKVRRTSFKAEDLILAHIAGMDTYARALKGAAAIIEDKFLSDIVDERYTSYKNTEVGQSIENGTATFESLAAFALEHGDDIELDSNHLEYIKSVLNDYLV train_WT_idx004376 train +l-ornithine OC1OC[C@@H](O)[C@H](O)[C@H]1O MTEEYWKGVDKIQYVGHQDKKSGLGFQYYNPEEEIMGKKMKDWLRFAVAYWHTFDQRLVDPFGDGTAQRPYDKYTDPMDLALAKVDAAFEFYQKLGVDYLCFHDRDLAPEGDTLRETNANLDKVVDKIVEYQKTSGMKVLWNTSNMFTNPRFVEGAATSPYADVFAYSAAQLKHSLEIGKRVGSENYVFWGGREGYESLWNTNMKQEQEHAAKIFHMAKDYANEIGFDAQMLLEPKPKEPTTHQYDFDAATTIAFMKEYDLDKDFKLNLEGNHANLAGHTYQHEIRVAREAGLLGSLDANQGDKLIGWDIDEYPSNLYETTAAMYEVVENGSIGPRGGLNFDAKPRRSAFAPEDLFLGHIVGMDSFAAGLRVAAAMKQDGFLDNLKADRYSSYKSGVGADIESGKADLKSLEAYAIDKPQSELIAATHSDHLEEIKDTINHYIIDTLSK train_WT_idx004377 train +l-lysine OC1OC[C@@H](O)[C@H](O)[C@H]1O MAYFPNVSKITYSGKQLKSGLSFNHYNPKELVGGKTMEEQLRFSVAFWHTFTESGTDPFGAGSKIRPWDRFTGMDLAKARVEAAFEFFEKLGNPYFCFHDRDIAPEGDTLRETNKNLDVIVAMIKDYMKTSKVKLLWNTANMFTNPRFVHGAASSCNADVFAYAAAQVKKGLEVGKELGAENYVFWGGREGYETLLNTDLKLEQDNLARFFHMAVDYAKEIGFDAQFLLEPKPKEPTKHQYDFDAATTIAFLKTYDLDQHFKLNLEANHATLAGHTFEHEIRVARTHGLLGSLDANQGDPLLGWDTDEFPTDLYSTTLAMYEVLKNGGLGRGGLNFDAKTRRASFTDEDLFYAHIAGMDSFALGLKVANRLIEDRVFDAFIEERYSSYKEGIGADIVSGKADFKSLENYILDKKEIINQSGRLEQLKNTLNHYIVQEAYQSVNA train_WT_idx004378 train +l-glutamine O=C(CO)[C@@H](O)[C@H](O)CO GVTFHDDDLIPF train_WT_idx004379 train +l-alpha-aminobutyrate O=C(CO)[C@@H](O)[C@H](O)CO RHAGSAHTF train_WT_idx004380 train +l-norvaline O=C(CO)[C@@H](O)[C@H](O)CO MAYFNDIAPIKYEGTKTKNMFAFRHYNPEEVVAGKTMEEQLHFALAFWHTITMDGSDPFGGATMERPWDLEGGSELDRAHRRVDAFFEIAEKLGVKYYCFHDIDIAPTGNSLKEFYANLDEITDHLLEKQKATGIKLLWNTANMFSNPRYMNGVSTSNRAEVFAYGAAQVKKGLELSKKLGGENYVFWGGREGYESLLNTDRGLEMDHMAKFFHLAIDYAKSINHLPIFLIEPKPKEPMTHQYDFDAATALAFLQKYDLDKYFKLNLETNHAWLVGHTFEHELNTARTFNALGSIDANQGNYLLGWDTDEFPTLVIDITLAMHQILLNGGLGKGGINFDAKVRRTSFKAEDLILAHIAGMDTYARALKGAAAIIEDKFLSDIVDERYTSYKNTEVGQSIENGTATFESLAAFALEHGDDIELDSNHLEYIKSVLNDYLV train_WT_idx004381 train +l-phenylalanine O=C(CO)[C@@H](O)[C@H](O)CO MTEEYWKGVDKIQYVGHQDKKSGLGFQYYNPEEEIMGKKMKDWLRFAVAYWHTFDQRLVDPFGDGTAQRPYDKYTDPMDLALAKVDAAFEFYQKLGVDYLCFHDRDLAPEGDTLRETNANLDKVVDKIVEYQKTSGMKVLWNTSNMFTNPRFVEGAATSPYADVFAYSAAQLKHSLEIGKRVGSENYVFWGGREGYESLWNTNMKQEQEHAAKIFHMAKDYANEIGFDAQMLLEPKPKEPTTHQYDFDAATTIAFMKEYDLDKDFKLNLEGNHANLAGHTYQHEIRVAREAGLLGSLDANQGDKLIGWDIDEYPSNLYETTAAMYEVVENGSIGPRGGLNFDAKPRRSAFAPEDLFLGHIVGMDSFAAGLRVAAAMKQDGFLDNLKADRYSSYKSGVGADIESGKADLKSLEAYAIDKPQSELIAATHSDHLEEIKDTINHYIIDTLSK train_WT_idx004382 train +l-tyrosine OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O GVTFHDDDLIPF train_WT_idx004383 train +l-leucine OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MAYFNDIAPIKYEGTKTKNMFAFRHYNPEEVVAGKTMEEQLHFALAFWHTITMDGSDPFGGATMERPWDLEGGSELDRAHRRVDAFFEIAEKLGVKYYCFHDIDIAPTGNSLKEFYANLDEITDHLLEKQKATGIKLLWNTANMFSNPRYMNGVSTSNRAEVFAYGAAQVKKGLELSKKLGGENYVFWGGREGYESLLNTDRGLEMDHMAKFFHLAIDYAKSINHLPIFLIEPKPKEPMTHQYDFDAATALAFLQKYDLDKYFKLNLETNHAWLVGHTFEHELNTARTFNALGSIDANQGNYLLGWDTDEFPTLVIDITLAMHQILLNGGLGKGGINFDAKVRRTSFKAEDLILAHIAGMDTYARALKGAAAIIEDKFLSDIVDERYTSYKNTEVGQSIENGTATFESLAAFALEHGDDIELDSNHLEYIKSVLNDYLV train_WT_idx004385 train +l-phenylalanine OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MTEEYWKGVDKIQYVGHQDKKSGLGFQYYNPEEEIMGKKMKDWLRFAVAYWHTFDQRLVDPFGDGTAQRPYDKYTDPMDLALAKVDAAFEFYQKLGVDYLCFHDRDLAPEGDTLRETNANLDKVVDKIVEYQKTSGMKVLWNTSNMFTNPRFVEGAATSPYADVFAYSAAQLKHSLEIGKRVGSENYVFWGGREGYESLWNTNMKQEQEHAAKIFHMAKDYANEIGFDAQMLLEPKPKEPTTHQYDFDAATTIAFMKEYDLDKDFKLNLEGNHANLAGHTYQHEIRVAREAGLLGSLDANQGDKLIGWDIDEYPSNLYETTAAMYEVVENGSIGPRGGLNFDAKPRRSAFAPEDLFLGHIVGMDSFAAGLRVAAAMKQDGFLDNLKADRYSSYKSGVGADIESGKADLKSLEAYAIDKPQSELIAATHSDHLEEIKDTINHYIIDTLSK train_WT_idx004386 train +l-methionine OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MAYFPNVSKITYSGKQLKSGLSFNHYNPKELVGGKTMEEQLRFSVAFWHTFTESGTDPFGAGSKIRPWDRFTGMDLAKARVEAAFEFFEKLGNPYFCFHDRDIAPEGDTLRETNKNLDVIVAMIKDYMKTSKVKLLWNTANMFTNPRFVHGAASSCNADVFAYAAAQVKKGLEVGKELGAENYVFWGGREGYETLLNTDLKLEQDNLARFFHMAVDYAKEIGFDAQFLLEPKPKEPTKHQYDFDAATTIAFLKTYDLDQHFKLNLEANHATLAGHTFEHEIRVARTHGLLGSLDANQGDPLLGWDTDEFPTDLYSTTLAMYEVLKNGGLGRGGLNFDAKTRRASFTDEDLFYAHIAGMDSFALGLKVANRLIEDRVFDAFIEERYSSYKEGIGADIVSGKADFKSLENYILDKKEIINQSGRLEQLKNTLNHYIVQEAYQSVNA train_WT_idx004387 train +l-leucine OCC1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O GVTFHDDDLIPF train_WT_idx004388 train +l-asparagine OCC1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O RHAGSAHTF train_WT_idx004389 train +l-arginine OCC1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O MAYFNDIAPIKYEGTKTKNMFAFRHYNPEEVVAGKTMEEQLHFALAFWHTITMDGSDPFGGATMERPWDLEGGSELDRAHRRVDAFFEIAEKLGVKYYCFHDIDIAPTGNSLKEFYANLDEITDHLLEKQKATGIKLLWNTANMFSNPRYMNGVSTSNRAEVFAYGAAQVKKGLELSKKLGGENYVFWGGREGYESLLNTDRGLEMDHMAKFFHLAIDYAKSINHLPIFLIEPKPKEPMTHQYDFDAATALAFLQKYDLDKYFKLNLETNHAWLVGHTFEHELNTARTFNALGSIDANQGNYLLGWDTDEFPTLVIDITLAMHQILLNGGLGKGGINFDAKVRRTSFKAEDLILAHIAGMDTYARALKGAAAIIEDKFLSDIVDERYTSYKNTEVGQSIENGTATFESLAAFALEHGDDIELDSNHLEYIKSVLNDYLV train_WT_idx004390 train +l-lysine OCC1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O MTEEYWKGVDKIQYVGHQDKKSGLGFQYYNPEEEIMGKKMKDWLRFAVAYWHTFDQRLVDPFGDGTAQRPYDKYTDPMDLALAKVDAAFEFYQKLGVDYLCFHDRDLAPEGDTLRETNANLDKVVDKIVEYQKTSGMKVLWNTSNMFTNPRFVEGAATSPYADVFAYSAAQLKHSLEIGKRVGSENYVFWGGREGYESLWNTNMKQEQEHAAKIFHMAKDYANEIGFDAQMLLEPKPKEPTTHQYDFDAATTIAFMKEYDLDKDFKLNLEGNHANLAGHTYQHEIRVAREAGLLGSLDANQGDKLIGWDIDEYPSNLYETTAAMYEVVENGSIGPRGGLNFDAKPRRSAFAPEDLFLGHIVGMDSFAAGLRVAAAMKQDGFLDNLKADRYSSYKSGVGADIESGKADLKSLEAYAIDKPQSELIAATHSDHLEEIKDTINHYIIDTLSK train_WT_idx004391 train +l-leucine OCC1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O MAYFPNVSKITYSGKQLKSGLSFNHYNPKELVGGKTMEEQLRFSVAFWHTFTESGTDPFGAGSKIRPWDRFTGMDLAKARVEAAFEFFEKLGNPYFCFHDRDIAPEGDTLRETNKNLDVIVAMIKDYMKTSKVKLLWNTANMFTNPRFVHGAASSCNADVFAYAAAQVKKGLEVGKELGAENYVFWGGREGYETLLNTDLKLEQDNLARFFHMAVDYAKEIGFDAQFLLEPKPKEPTKHQYDFDAATTIAFLKTYDLDQHFKLNLEANHATLAGHTFEHEIRVARTHGLLGSLDANQGDPLLGWDTDEFPTDLYSTTLAMYEVLKNGGLGRGGLNFDAKTRRASFTDEDLFYAHIAGMDSFALGLKVANRLIEDRVFDAFIEERYSSYKEGIGADIVSGKADFKSLENYILDKKEIINQSGRLEQLKNTLNHYIVQEAYQSVNA train_WT_idx004392 train +l-isoleucine O[C@@H]1[C@@H](O)[C@@H](O)OC[C@H]1O GVTFHDDDLIPF train_WT_idx004393 train +l-tryptophan O[C@@H]1[C@@H](O)[C@@H](O)OC[C@H]1O MAYFNDIAPIKYEGTKTKNMFAFRHYNPEEVVAGKTMEEQLHFALAFWHTITMDGSDPFGGATMERPWDLEGGSELDRAHRRVDAFFEIAEKLGVKYYCFHDIDIAPTGNSLKEFYANLDEITDHLLEKQKATGIKLLWNTANMFSNPRYMNGVSTSNRAEVFAYGAAQVKKGLELSKKLGGENYVFWGGREGYESLLNTDRGLEMDHMAKFFHLAIDYAKSINHLPIFLIEPKPKEPMTHQYDFDAATALAFLQKYDLDKYFKLNLETNHAWLVGHTFEHELNTARTFNALGSIDANQGNYLLGWDTDEFPTLVIDITLAMHQILLNGGLGKGGINFDAKVRRTSFKAEDLILAHIAGMDTYARALKGAAAIIEDKFLSDIVDERYTSYKNTEVGQSIENGTATFESLAAFALEHGDDIELDSNHLEYIKSVLNDYLV train_WT_idx004395 train +l-phenylalanine OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O GVTFHDDDLIPF train_WT_idx004397 train +l-aspartate OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O RHAGSAHTF train_WT_idx004398 train +tyramine OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O MAYFNDIAPIKYEGTKTKNMFAFRHYNPEEVVAGKTMEEQLHFALAFWHTITMDGSDPFGGATMERPWDLEGGSELDRAHRRVDAFFEIAEKLGVKYYCFHDIDIAPTGNSLKEFYANLDEITDHLLEKQKATGIKLLWNTANMFSNPRYMNGVSTSNRAEVFAYGAAQVKKGLELSKKLGGENYVFWGGREGYESLLNTDRGLEMDHMAKFFHLAIDYAKSINHLPIFLIEPKPKEPMTHQYDFDAATALAFLQKYDLDKYFKLNLETNHAWLVGHTFEHELNTARTFNALGSIDANQGNYLLGWDTDEFPTLVIDITLAMHQILLNGGLGKGGINFDAKVRRTSFKAEDLILAHIAGMDTYARALKGAAAIIEDKFLSDIVDERYTSYKNTEVGQSIENGTATFESLAAFALEHGDDIELDSNHLEYIKSVLNDYLV train_WT_idx004399 train +4-methoxyphenylethylamine OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O MTEEYWKGVDKIQYVGHQDKKSGLGFQYYNPEEEIMGKKMKDWLRFAVAYWHTFDQRLVDPFGDGTAQRPYDKYTDPMDLALAKVDAAFEFYQKLGVDYLCFHDRDLAPEGDTLRETNANLDKVVDKIVEYQKTSGMKVLWNTSNMFTNPRFVEGAATSPYADVFAYSAAQLKHSLEIGKRVGSENYVFWGGREGYESLWNTNMKQEQEHAAKIFHMAKDYANEIGFDAQMLLEPKPKEPTTHQYDFDAATTIAFMKEYDLDKDFKLNLEGNHANLAGHTYQHEIRVAREAGLLGSLDANQGDKLIGWDIDEYPSNLYETTAAMYEVVENGSIGPRGGLNFDAKPRRSAFAPEDLFLGHIVGMDSFAAGLRVAAAMKQDGFLDNLKADRYSSYKSGVGADIESGKADLKSLEAYAIDKPQSELIAATHSDHLEEIKDTINHYIIDTLSK train_WT_idx004400 train +d-alanine OC[C@H]1O[C@@](O)(CO)[C@@H](O)[C@@H]1O RHAGSAHTF train_WT_idx004401 train +d-alanine OC[C@H]1O[C@@](O)(CO)[C@@H](O)[C@@H]1O MAYFNDIAPIKYEGTKTKNMFAFRHYNPEEVVAGKTMEEQLHFALAFWHTITMDGSDPFGGATMERPWDLEGGSELDRAHRRVDAFFEIAEKLGVKYYCFHDIDIAPTGNSLKEFYANLDEITDHLLEKQKATGIKLLWNTANMFSNPRYMNGVSTSNRAEVFAYGAAQVKKGLELSKKLGGENYVFWGGREGYESLLNTDRGLEMDHMAKFFHLAIDYAKSINHLPIFLIEPKPKEPMTHQYDFDAATALAFLQKYDLDKYFKLNLETNHAWLVGHTFEHELNTARTFNALGSIDANQGNYLLGWDTDEFPTLVIDITLAMHQILLNGGLGKGGINFDAKVRRTSFKAEDLILAHIAGMDTYARALKGAAAIIEDKFLSDIVDERYTSYKNTEVGQSIENGTATFESLAAFALEHGDDIELDSNHLEYIKSVLNDYLV train_WT_idx004402 train +d-alanine [Mg+2] MSVQPTPADHFTFGLWTVGWTGADPFGVATRKNLDPVEAVHKLAELGAYGITFHDNDLIPFDATEAEREKILGDFNQALKDTGLKVPMVTTNLFSHPVFKDGGFTSNDRSIRRFALAKVLHNIDLAAEMGAETFVMWGGREGSEYDGSKDLAAALDRMREGVDTAAGYIKDKGYNLRIALEPKPNEPRGDIFLPTVGHGLAFIEQLEHGDIVGLNPETGHEQMAGLNFTHGIAQALWAEKLFHIDLNGQRGIKYDQDLVFGHGDLTSAFFTVDLLENGFPNGGPKYTGPRHFDYKPSRTDGYDGVWDSAKANMSMYLLLKERALAFRADPEVQEAMKTSGVFELGETTLNAGESAADLMNDSASFAGFDAEAAAERNFAFIRLNQLAIEHLLGSR train_WT_idx004405 train +d-alanine OCC1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O MSVQPTPADHFTFGLWTVGWTGADPFGVATRKNLDPVEAVHKLAELGAYGITFHDNDLIPFDATEAEREKILGDFNQALKDTGLKVPMVTTNLFSHPVFKDGGFTSNDRSIRRFALAKVLHNIDLAAEMGAETFVMWGGREGSEYDGSKDLAAALDRMREGVDTAAGYIKDKGYNLRIALEPKPNEPRGDIFLPTVGHGLAFIEQLEHGDIVGLNPETGHEQMAGLNFTHGIAQALWAEKLFHIDLNGQRGIKYDQDLVFGHGDLTSAFFTVDLLENGFPNGGPKYTGPRHFDYKPSRTDGYDGVWDSAKANMSMYLLLKERALAFRADPEVQEAMKTSGVFELGETTLNAGESAADLMNDSASFAGFDAEAAAERNFAFIRLNQLAIEHLLGSR train_WT_idx004408 train +d-alanine O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MAAGVPKIDALESLGNPLEDAKRAAAYRAVDENLKFDDHKIIGIGSGSTVVYVAERIGQYLHDPKFYEVASKFICIPTGFQSRNLILDNKLQLGSIEQYPRIDIAFDGADEVDENLQLIKGGGACLFQEKLVSTSAKTFIVVADSRKKSPKHLGKNWRQGVPIEIVPSSYVRVKNDLLEQLHAEKVDIRQGGSAKAGPVVTDNNNFIIDADFGEISDPRKLHREIKLLVGVVETGLFIDNASKAYFGNSDGSVEVTEK train_WT_idx004409 train +d-alanine O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MKKIAFGCDHVGFILKHEIVAHLVERGVEVIDKGTWSSERTDYPHYASQVALAVAGGEVDGGILICGTGVGISIAANKFAGIRAVVCSEPYSAQLSRQHNDTNVLAFGSRVVGLELAKMIVDAWLGAQYEGGRHQQRVEAITAIEQRRN train_WT_idx004410 train +d-alanine O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MASAAFSLLPSTSSTTFNRHATTKLLNLKFLHNHRNKPFFTTTIKSLSSPSPTPVLTQDDLKKLAAEKAVDSVKSGMVLGLGTGSTAAFAVSRIGELLSAGKLTNIVGIPTSKRTAEQAASLGIPLSVLDDHPRIDLAIDGADEVDPDLNLVKGRGGALLREKMVEAASDKFIVVVDDTKLVDGLGGSRLAMPVEVVQFCWKYNLKRLQEIFKELGCEAKLRMEGDSSPYVTDNSNYIVDLYFPTSIKDAEAAGREISALEGVVEHGLFLGMASEVIIAGKTGVSVKTK train_WT_idx004411 train +d-proline O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MTQDELKKAVGWAALQYVQPGTIVGVGTGSTAAHFIDALGTMKGQIEGAVSSSDASTEKLKSLGIHVFDLNEVDSLGIYVDGADEINGHMQMIKGGGAALTREKIIASVAEKFICIADASKQVDILGKFPLPVEVIPMARSAVARQLVKLGGRPEYRQGVVTDNGNVILDVHGMEILDPIAMENAINAIPGVVTVGLFANRGADVALIGTPDGVKTIVK train_WT_idx004413 train +d-proline O=P(O)(O)OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O MAALTRNPQFQKLQQWHREHGSELNLRHLFDTDKERFNHFSLTLNTNHGHILLDYSKNLVTEEVMHMLLDLAKSRGVEAARESMFNGEKINSTEDRAVLHVALRNRSNTPIVVDGKDVMPEVNKVLDKMKAFCQRVRSGDWKGYTGKTITDVINIGIGGSDLGPLMVTEALKPYSSGGPRVWFVSNIDGTHIAKTLACLNPESSLFIIASKTFTTQETITNAETAKDWFLLSAKDPSTVAKHFVALSTNTAKVKEFGIDPQNMFEFWDWVGGRYSLWSAIGLSIALHVGFDNFEQLLSGAHWMDQHFRTTPLEKNAPVLLAMLGIWYINCFGCETQAVLPYDQYLHRFAAYFQQGDMESNGKYITKSGARVDHQTGPIVWGEPGTNGQHAFYQLIHQGTKMIPCDFLIPVQTQHPIRKGLHHKILLANFLAQTEALMKGKSTEEARKELQAAGKSPEDLMKLLPHKVFEGNRPTNSIVFTKLTPFILGALIAMYEHKIFVQGVVWDINSFDQWGVELGKQLAKKIEPELDGSSPVTSHDSSTNGLINFIKQQREAKIQ train_WT_idx004414 train +d-proline O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MSNNSFTNFKLATELPAWSKLQKIYESQGKTLSVKQEFQKDAKRFEKLNKTFTNYDGSKILFDYSKNLVNDEIIAALIELAKEANVTGLRDAMFKGEHINSTEDRAVYHVALRNRANKPMYVDGVNVAPEVDSVLKHMKEFSEQVRSGEWKGYTGKKITDVVNIGIGGSDLGPVMVTEALKHYAGVLDVHFVSNIDGTHIAETLKVVDPETTLFLIASKTFTTAETITNANTAKNWFLSKTGNDPSHIAKHFAALSTNETEVAKFGIDTKNMFGFESWVGGRYSVWSAIGLSVALYIGYDNFEAFLKGAEAVDNHFTQTPLEDNIPLLGGLLSVWYNNFFGAQTHLVAPFDQYLHRFPAYLQQLSMESNGKSVTRGNVFTDYSTGSILFGEPATNAQHSFFQLVHQGTKLIPSDFILAAQSHNPIENKLHQKMLASNFFAQAEALMVGKDEEQVKAEGATGGLVPHKVFSGNRPTTSILAQKITPATLGALIAYYEHVTFTEGAIWNINSFDQWGVELGKVLAKVIGKELDNSSTISTHDASTNGLINQFKEWM train_WT_idx004415 train +o2 O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MAALTQNPQFKKLKTWYEQHGSDLNLRRLFEGDRDRFNRFSLNLNTNHGHILVDYSKNLVTETVMQMLVDVAKSRGVEAARERMFTGEKINFTEDRAVLHVALRNRSNAPILVDGKDVMPEVNRVLEKMKSFCQRVRSGEWKGYSGKAITDVINIGIGGSDLGPLMVTEALKPYSSEGPRVWFVSNIDGTHIAKTLATLNPESSLFIIASKTFTTQETITNAETAKEWFLLSAKDPSAVAKHFVALSTNTAKVKEFGIDPQNMFEFWDWVGGRYSLWSAIGLSIALHVGFDNFEQLLSGAHWMDQHFRTTPLEKNAPVLLALLGIWYINCFGCETHAMLPYDQYLHRFAAYFQQGDMESNGKYITKSGTRVNYQTGPIVWGEPGTNGQHAFYQLIHQGTKMIPCDFLIPVQSQHPIRNGLHHKILLANFLAQTEALMRGKSTEEARKELQAAGRSPEDFEKLLPHKVFEGNRPTNSIVFTKLTPFILGALIAMYEHKIFVQGIIWDINSFDQWGVELGKQLAKKIEPELDGSSPVTSHDSSTNGLINFIKQEREARS train_WT_idx004416 train +o2 O=C(CO)[C@H](O)[C@H](O)COP(=O)(O)O MAALTQNPQFKKLKTWYEQHGSDLNLRRLFEGDRDRFNRFSLNLNTNHGHILVDYSKNLVTETVMQMLVDVAKSRGVEAARERMFTGEKINFTEDRAVLHVALRNRSNAPILVDGKDVMPEVNRVLEKMKSFCQRVRSGEWKGYSGKAITDVINIGIGGSDLGPLMVTEALKPYSSEGPRVWFVSNIDGTHIAKTLATLNPESSLFIIASKTFTTQETITNAETAKEWFLLSAKDPSAVAKHFVALSTNTAKVKEFGIDPQNMFEFWDWVGGRYSLWSAIGLSIALHVGFDNFEQLLSGAHWMDQHFRTTPLEKNAPVLLALLGIWYINCFGCETHAMLPYDQYLHRFAAYFQQGDMESNGKYITKSGTRVNYQTGPIVWGEPGTNGQHAFYQLIHQGTKMIPCDFLIPVQSQHPIRNGLHHKILLANFLAQTEALMRGKSTEEARKELQAAGRSPEDFEKLLPHKVFEGNRPTNSIVFTKLTPFILGALIAMYEHKIFVQGIIWDINSFDQWGVELGKQLAKKIEPELDGSSPVTSHDSSTNGLINFIKQEREARS train_WT_idx004417 train +o2 O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MAALTQNPQFKKLKTWYEQHGSDLNLRRLFEGDRDRFNRFSLNLNTNHGHILVDYSKNLVTETVMQMLVDVAKSRGVEAARERMFTGEKINFTEDRAVLHVALRNRSNAPILVDGKDVMPEVNRVLEKMKSFCQRVRSGEWKGYSGKAITDVINIGIGGSDLGPLMVTEALKPYSSEGPRVWFVSNIDGTHIAKTLATLNPESSLFIIASKTFTTQETITNAETAKEWFLLSAKDPSAVAKHFVALSTNTAKVKEFGIDPQNMFEFWDWVGGRYSLWSAIGLSIALHVGFDNFEQLLSGAHWMDQHFRTTPLEKNAPVLLALLGIWYINCFGCETHAMLPYDQYLHRFAAYFQQGDMESNGKYITKSGTRVNYQTGPIVWGEPGTNGQHAFYQLIHQGTKMIPCDFLIPVQSQHPIRNGLHHKILLANFLAQTEALMRGKSTEEARKELQAAGRSPEDFEKLLPHKVFEGNRPTNSIVFTKLTPFILGALIAMYEHKIFVQGIIWDINSFDQWGVELGKQLAKKIEPELDGSSPVTSHDSSTNGLINFIKQEREARS train_WT_idx004418 train +d-phenylalanine O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MKYKEPFGVKLDFETGIIENAKKSVRRLSDMKGYFIDEEAWKKMVEEGDPVVYEVYAIEQEEKEGDLNFATTVLYPGKVGNEFFMTKGHYHSKIDRAEVYFALKGKGGMLLQTPEGEARFIEMEPGTIVYVPPYWAHRTINTGDKPFIFLALYPADAGHDYGTIAEKGFSKIVVEENGKVVVKDNPKWRM train_WT_idx004420 train +d-phenylalanine O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MLPTLPEYKALEAKYEQMKTFVMKEAFSKDPERFKKFSLQFEDIFVDYSKNLIDEETMKLLIKLCEAVHLKEKIEAEFTGVKINTTEKRAVLHTALRNRSNNPVLVDGKDVMPGVNAVLNKMGKFAEGVRNGSIKGYTGKEFTDIVNIGIGGSDLGPVMVTEALKYYQHERLTLHYVSNVDGTHMVEALKKCNPETTLFVICSKTFTTAETLMNAHSARKWFVEKTGNEEAVSKHFVAVSTNATEVSKFGINTDNMFEFWDWVGGRYSLWSAIGLTIMISIGEQGFLDLLSGAHAMDKHFRNTEFAHNIPVILAVLGVWYNNLYQAQSHAILPYDQYLHRFAAYFQQGDMESNGKRITKDGKVVNYTTGPIIWGEPGTNGQHAFYQLLHQGTKLIPADFIIPANSLNPIGKHHTVLLANFIAQTEALMMGKTEEQVIGELKATGMSDERIKELLPHKLFPGNRPTNSIVFKKMTPYVLGSLIAMYEHKIFVQGCIWNVNSFDQWGVELGKQLAKAVEKDLEAEGLVNKHDGSTSGLINLVKDMRKN train_WT_idx004421 train +d-phenylalanine C=C/C=C(/[O-])C(=O)O MPYVTVKMLEGRTDEQKRNLVEKVTEAVKETTGASEEKIVVFIEEMRKDHYAVAGKRLSDME train_WT_idx004422 train +d-phenylalanine O=C(O)/C(O)=C/c1ccccc1 MPYVTVKMLEGRTDEQKRNLVEKVTEAVKETTGASEEKIVVFIEEMRKDHYAVAGKRLSDME train_WT_idx004423 train +d-arginine O=C(O)C/C=C/C=C(\O)C(=O)O MPYVTVKMLEGRTDEQKRNLVEKVTEAVKETTGASEEKIVVFIEEMRKDHYAVAGKRLSDME train_WT_idx004424 train +fad O=C([O-])/C=C\C=C(\[O-])C(=O)O MPYVTVKMLEGRTDEQKRNLVEKVTEAVKETTGASEEKIVVFIEEMRKDHYAVAGKRLSDME train_WT_idx004425 train +o2 O=C([O-])/C=C\C=C(\[O-])C(=O)O MPIAQIHILEGRSDEQKETLIREVSEAISRSLDAPLTSVRVIITEMAKGHFGIGGELASKVRR train_WT_idx004426 train +o2 C=C/C=C(/O)C(=O)O MPFAQIYLLEGRTEDQKRAVIEKVTAALVEALDAPQANVRVWIHDMPKENWGIAGKSAKDLGR train_WT_idx004427 train +o2 C[C@]12CCC(=O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 MNTPEHMTAVVQRYVAALNAGDLDGIVALFADDATVEDPVGSEPRSGTAAIREFYANSLKLPLAVELTQEVRAVANEAAFAFTVSFEYQGRKTVVAPIDHFRFNGAGKVVSMRALFGEKNIHAGA train_WT_idx004428 train +d-glutamate Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C MSDFQREQRKNEHVEIAMAQSDAMHSDFDKMRFVHHSIPSINVNDIDLTSQTPDLTMTYPVYINAMTGGSEWTKNINEKLAVVARETGLAMAVGSTHAALRNPRMAETFTIARKMNPEGMIFSNVGADVPVEKALEAVELLEAQALQIHVNSPQELVMPEGNREFVTWLDNIASIVSRVSVPVIIKEVGFGMSKELMHDLQQIGVKYVDVSGKGGTNFVDIENERRANKDMDYLSSWGQSTVESLLETTAYQSEISVFASGGLRTPLDAIKSLALGAKATGMSRPFLNQVENNGIAHTVAYVESFIEHMKSIMTMLDAKNIDDLTQKQIVFSPEILSWIEQRNLNIHRG train_WT_idx004429 train +d-alanine [Mg+2] MSDFQREQRKNEHVEIAMAQSDAMHSDFDKMRFVHHSIPSINVNDIDLTSQTPDLTMTYPVYINAMTGGSEWTKNINEKLAVVARETGLAMAVGSTHAALRNPRMAETFTIARKMNPEGMIFSNVGADVPVEKALEAVELLEAQALQIHVNSPQELVMPEGNREFVTWLDNIASIVSRVSVPVIIKEVGFGMSKELMHDLQQIGVKYVDVSGKGGTNFVDIENERRANKDMDYLSSWGQSTVESLLETTAYQSEISVFASGGLRTPLDAIKSLALGAKATGMSRPFLNQVENNGIAHTVAYVESFIEHMKSIMTMLDAKNIDDLTQKQIVFSPEILSWIEQRNLNIHRG train_WT_idx004430 train +d-alanine CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3 MTTNAGPLHPYWPQHLRLDNFVPNDRPTWHILAGLFSVTGVLVVTTWLLSGRAAVVPLGTWRRLSLCWFAVCGFIHLVIEGWFVLYYEDLLGDQAFLSQLWKEYAKGDSRYILGDNFTVCMETITACLWGPLSLWVVIAFLRQHPLRFILQLVVSVGQIYGDVLYFLTEHRDGFQHGELGHPLYFWFYFVFMNALWLVLPGVLVLDAVKHLTHAQSTLDAKATKAKSKKN train_WT_idx004431 train +d-alanine C[C@H](CCCN(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C MTTNAGPLHPYWPQHLRLDNFVPNDRPTWHILAGLFSVTGVLVVTTWLLSGRAAVVPLGTWRRLSLCWFAVCGFIHLVIEGWFVLYYEDLLGDQAFLSQLWKEYAKGDSRYILGDNFTVCMETITACLWGPLSLWVVIAFLRQHPLRFILQLVVSVGQIYGDVLYFLTEHRDGFQHGELGHPLYFWFYFVFMNALWLVLPGVLVLDAVKHLTHAQSTLDAKATKAKSKKN train_WT_idx004432 train +d-proline O=C(O)/C=C(/CC(=O)O)C(=O)O MFPRLPTLALGALLLASTPLLAAQPVTTLTVLSSGGIMGTIREVAPAYEKATGVKLDIAAAPSMGDTPQAIPNRLARNEPADVVLMVGSALDKLVASGQVAKDSRVDLGQSFIAMAVRQGAPKPDISNMDAFKQTLEKAQSVAYSDSASGVYLSRILFPRMQLDKSFMAKARMIPAEPVGAVVARGEAQLGFQQLSELKAVPGIDIVGLIPDQAQKMTLYSGAMVSKSQHPEAARALLQYLASKDAAKAIEDSGLKPVPAQP train_WT_idx004433 train +d-asparagine CC/C=C/CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MALAAARRVLLQAGSRLGRRGAVDGARRFSNKRVLVEKEGEAGIAVMKFKNPPVNSLSLEFLTEFVISLEKLENDKSIRGVILTSERPGIFSAGLDLMEMYGRNPAHYAEYWKAVQELWLRLYLSNLTLISAINGASPAGGCLMALTCDYRIMADNSKYTIGLNESLLGIVAPFWLKDNYVNTIGHRAAERALQLGTLFPPAEALKVGLVDEVVPEDQVHSKARSVMAKWFTIPDHSRQLTKSMMRKATADNLIKQREADIQNFTSFISRDSIQKSLHVYLEKLKQKKG train_WT_idx004434 train +d-glutamine CCCC/C=C/CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MALAAARRVLLQAGSRLGRRGAVDGARRFSNKRVLVEKEGEAGIAVMKFKNPPVNSLSLEFLTEFVISLEKLENDKSIRGVILTSERPGIFSAGLDLMEMYGRNPAHYAEYWKAVQELWLRLYLSNLTLISAINGASPAGGCLMALTCDYRIMADNSKYTIGLNESLLGIVAPFWLKDNYVNTIGHRAAERALQLGTLFPPAEALKVGLVDEVVPEDQVHSKARSVMAKWFTIPDHSRQLTKSMMRKATADNLIKQREADIQNFTSFISRDSIQKSLHVYLEKLKQKKG train_WT_idx004435 train +d-methionine CCCC/C=C/CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MAEYLRLPHSLAMIRLCNPPVNAVSPTVIREVRNGLQKAGSDHTVKAIVICGANGNFCAGADIHGFSAFTPGLALGSLVDEIQRYQKPVLAAIQGVALGGGLELALGCHYRIANAKARVGLPEVTLGILPGARGTQLLPRVVGVPVALDLITSGKYLSADEALRLGILDAVVKSDPVEEAIKFAQKIIDKPIEPRRIFNKPVPSLPNMDSVFAEAIAKVRKQYPGVLAPETCVRSIQASVKHPYEVGIKEEEKLFMYLRASGQAKALQYAFFAEKSANKWSTPSGASWKTASAQPVSSVGVLGLGTMGRGIAISFARVGISVVAVESDPKQLDAAKKIITFTLEKEASRAHQNGQASAKPKLRFSSSTKELSTVDLVVEAVFEDMNLKKKVFAELSALCKPGAFLCTNTSALNVDDIASSTDRPQLVIGTHFFSPAHVMRLLEVIPSRYSSPTTIATVMSLSKKIGKIGVVVGNCYGFVGNRMLAPYYNQGFFLLEEGSKPEDVDGVLEEFGFKMGPFRVSDLAGLDVGWKIRKGQGLTGPSLPPGTPVRKRGNSRYSPLGDMLCEAGRFGQKTGKGWYQYDKPLGRIHKPDPWLSTFLSQYREVHHIEQRTISKEEILERCLYSLINEAFRILEEGMAARPEHIDVIYLHGYGWPRHKGGPMFYAASVGLPTVLEKLQKYYRQNPDIPQLEPSDYLRRLVAQGSPPLKEWQSLAGPHGSKL train_WT_idx004436 train +d-alanine CC/C=C\CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MALAAARRVLLQAGSRLGRRGAVDGARRFSNKRVLVEKEGEAGIAVMKFKNPPVNSLSLEFLTEFVISLEKLENDKSIRGVILTSERPGIFSAGLDLMEMYGRNPAHYAEYWKAVQELWLRLYLSNLTLISAINGASPAGGCLMALTCDYRIMADNSKYTIGLNESLLGIVAPFWLKDNYVNTIGHRAAERALQLGTLFPPAEALKVGLVDEVVPEDQVHSKARSVMAKWFTIPDHSRQLTKSMMRKATADNLIKQREADIQNFTSFISRDSIQKSLHVYLEKLKQKKG train_WT_idx004438 train +d-alanine CCCC/C=C\CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MALAAARRVLLQAGSRLGRRGAVDGARRFSNKRVLVEKEGEAGIAVMKFKNPPVNSLSLEFLTEFVISLEKLENDKSIRGVILTSERPGIFSAGLDLMEMYGRNPAHYAEYWKAVQELWLRLYLSNLTLISAINGASPAGGCLMALTCDYRIMADNSKYTIGLNESLLGIVAPFWLKDNYVNTIGHRAAERALQLGTLFPPAEALKVGLVDEVVPEDQVHSKARSVMAKWFTIPDHSRQLTKSMMRKATADNLIKQREADIQNFTSFISRDSIQKSLHVYLEKLKQKKG train_WT_idx004440 train +d-phenylalanine CCCC/C=C\CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MAEYLRLPHSLAMIRLCNPPVNAVSPTVIREVRNGLQKAGSDHTVKAIVICGANGNFCAGADIHGFSAFTPGLALGSLVDEIQRYQKPVLAAIQGVALGGGLELALGCHYRIANAKARVGLPEVTLGILPGARGTQLLPRVVGVPVALDLITSGKYLSADEALRLGILDAVVKSDPVEEAIKFAQKIIDKPIEPRRIFNKPVPSLPNMDSVFAEAIAKVRKQYPGVLAPETCVRSIQASVKHPYEVGIKEEEKLFMYLRASGQAKALQYAFFAEKSANKWSTPSGASWKTASAQPVSSVGVLGLGTMGRGIAISFARVGISVVAVESDPKQLDAAKKIITFTLEKEASRAHQNGQASAKPKLRFSSSTKELSTVDLVVEAVFEDMNLKKKVFAELSALCKPGAFLCTNTSALNVDDIASSTDRPQLVIGTHFFSPAHVMRLLEVIPSRYSSPTTIATVMSLSKKIGKIGVVVGNCYGFVGNRMLAPYYNQGFFLLEEGSKPEDVDGVLEEFGFKMGPFRVSDLAGLDVGWKIRKGQGLTGPSLPPGTPVRKRGNSRYSPLGDMLCEAGRFGQKTGKGWYQYDKPLGRIHKPDPWLSTFLSQYREVHHIEQRTISKEEILERCLYSLINEAFRILEEGMAARPEHIDVIYLHGYGWPRHKGGPMFYAASVGLPTVLEKLQKYYRQNPDIPQLEPSDYLRRLVAQGSPPLKEWQSLAGPHGSKL train_WT_idx004441 train +d-serine N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MPAHSLVMSSPALPAFLLCSTLLVIKMYVVAIITGQVRLRKKAFANPEDALRHGGPQYCRSDPDVERCLRAHRNDMETIYPFLFLGFVYSFLGPNPFVAWMHFLVFLVGRVAHTVAYLGKLRAPIRSVTYTLAQLPCASMALQILWEAARHL train_WT_idx004443 train +d-alanine O=C([O-])COP(=O)([O-])[O-] MAAYRLVLVRHGESAWNLENRFCGWYDADLSPAGQQEARRGGEALRDAGYEFDICFTSVQKRAIRTLWNVLDAIDQMWLPVVRTWRLNERHYGALTGLNKAETAAKHGEAQVKIWRRSFDIPPPPMQSDHPFFSTISKDRRYADLTEDQLPTCESLKDTIARALPFWNEEIVPQIKEGKRVLIAAHGNSLRGIVKHLEGMSEEAIMELNLPTGIPIVYELDKNLKPIKPMQFLGDEETVRKAMEAVAAQGKVKK train_WT_idx004446 train +d-phenylalanine O=C(O)C(O)COP(=O)(O)O MAAYRLVLVRHGESAWNLENRFCGWYDADLSPAGQQEARRGGEALRDAGYEFDICFTSVQKRAIRTLWNVLDAIDQMWLPVVRTWRLNERHYGALTGLNKAETAAKHGEAQVKIWRRSFDIPPPPMQSDHPFFSTISKDRRYADLTEDQLPTCESLKDTIARALPFWNEEIVPQIKEGKRVLIAAHGNSLRGIVKHLEGMSEEAIMELNLPTGIPIVYELDKNLKPIKPMQFLGDEETVRKAMEAVAAQGKVKK train_WT_idx004448 train +d-phenylalanine O=C(O)[C@@H](COP(=O)(O)O)OP(=O)(O)O MAVTKLVLVRHGESQWNKENRFTGWYDVDLSEKGVSEAKAAGKLLKEEGYSFDFAYTSVLKRAIHTLWNVLDELDQAWLPVEKSWKLNERHYGALQGLNKAETAEKYGDEQVKQWRRGFAVTPPELTKDDERYPGHDPRYAKLSEKELPLTESLALTIDRVIPYWNETILPRMKSGERVIIAAHGNSLRALVKYLDNMSEEEILELNIPTGVPLVYEFDENFKPLKRYYLGNADEIAAKAAAVANQGKAK train_WT_idx004449 train +d-serine O=C(O)[C@H](O)COP(=O)(O)O MLVSKKPMVLVILDGYGYREEQQDNAIFSAKTPVMDALWANRPHTLIDASGLEVGLPDRQMGNSEVGHVNLGAGRIVYQDLTRLDVEIKDRAFFANPVLTGAVDKAKNAGKAVHIMGLLSAGGVHSHEDHIMAMVELAAERGAEKIYLHAFLDGRDTPPRSAESSLKKFEEKFAALGKGRVASIIGRYYAMDRDNRWDRVEKAYDLLTLAQGEFQADTAVAGLQAAYARDENDEFVKATVIRAEGQPDAAMEDGDALIFMNFRADRAREITRAFVNADFDGFARKKVVNVDFVMLTEYAADIKTAVAYPPASLVNTFGEWMAKNDKTQLRISETEKYAHVTFFFNGGVEESFKGEDRILINSPKVATYDLQPEMSSAELTEKLVAAIKSGKYDTIICNYPNGDMVGHTGVMEAAVKAVEALDHCVEEVAKAVESVGGQLLITADHGNAEQMRDPATGQAHTAHTNLPVPLIYVGDKNVKAVEGGKLSDIAPTMLSLMGMEIPQEMTGKPLFIVE train_WT_idx004451 train +d-serine O=C(O)[C@@H](CO)OP(=O)(O)O MLVSKKPMVLVILDGYGYREEQQDNAIFSAKTPVMDALWANRPHTLIDASGLEVGLPDRQMGNSEVGHVNLGAGRIVYQDLTRLDVEIKDRAFFANPVLTGAVDKAKNAGKAVHIMGLLSAGGVHSHEDHIMAMVELAAERGAEKIYLHAFLDGRDTPPRSAESSLKKFEEKFAALGKGRVASIIGRYYAMDRDNRWDRVEKAYDLLTLAQGEFQADTAVAGLQAAYARDENDEFVKATVIRAEGQPDAAMEDGDALIFMNFRADRAREITRAFVNADFDGFARKKVVNVDFVMLTEYAADIKTAVAYPPASLVNTFGEWMAKNDKTQLRISETEKYAHVTFFFNGGVEESFKGEDRILINSPKVATYDLQPEMSSAELTEKLVAAIKSGKYDTIICNYPNGDMVGHTGVMEAAVKAVEALDHCVEEVAKAVESVGGQLLITADHGNAEQMRDPATGQAHTAHTNLPVPLIYVGDKNVKAVEGGKLSDIAPTMLSLMGMEIPQEMTGKPLFIVE train_WT_idx004452 train +d-serine O=C(O)[C@H](O)COP(=O)(O)O MSEVKNRVCLVVIDGWGISNESKGNAILNAKTPVMDELCALNSHPIEAHGLHVGLPEGLMGNSEVGHLNIGAGRVVYQDIVRINLAVKNKTLVENKHLKEAAERAIKGNGRIHLCGLVSDGGVHSHIDHLFALITALKQLKVPQLYIHFFGDGRDTSPTSGVGFLQQLIDFVNKEQYGEIATIVGRYYAMDRDKRWERIRVCYDALIAGVGEKTTIDKAIDVIKGRYAKDETDEFLKPIILSDKGRTKDGDTLIFFDYRADRMREITECMGMERYKDLKSDIKHPKDMQVIGMTQYKAEFTFPALFPPESHKNVLAEWLSVKGLTQFHCAETEKYAHVTFFFNGGVEKQFENEERCLVPSPKVATYDLEPAMSSAGVADKMIEQLNRKAHAFIMCNFAPPDMVGHTGVYEAAVKAVEATDIAIGRIYEACKKNDYVLMVTADHGNAEKMIAPDGGKHTAHTCNLVPFTCSSLKFKFMDKLPDREMALCDVAPTVLKVLGLPLPSEMTGKPVVIEV train_WT_idx004453 train +d-serine [Mg+2] MSTAKAPTLPASIFRAYDIRGVVGDTLTAETAYWIGRAIGSESLARGEPCVAVGRDGRLSGPELVKQLIQGLVDCGCQVSDVGMVPTPVLYYAANVLEGKSGVMLTGSHNPPDYNGFKIVVAGETLANEQIQALRERIEKNDLASGVGSVEQVDILPRYFKQIRDDIAMAKPMKVVVDCGNGVAGVIAPQLIEALGCSVIPLYCEVDGNFPNHHPDPGKPENLKDLIAKVKAENADLGLAFDGDGDRVGVVTNTGTIIYPDRLLMLFAKDVVSRNPGADIIFDVKCTRRLIALISGYGGRPVMWKTGHSLIKKKMKETGALLAGEMSGHVFFKERWFGFDDGIYSAARLLEILSQDQRDSEHVFSAFPSDISTPEINITVTEDSKFAIIEALQRDAQWGEGNITTLDGVRVDYPKGWGLVRASNTTPVLVLRFEADTEEELERIKTVFRNQLKAVDSSLPVPF train_WT_idx004454 train +d-serine O=C[C@H](OP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MPSISPFAGKPVDPDRLVNIDALLDAYYTRKPDPAIATQRVAFGTSGHRGSSLTTSFNENHILSISQAIADYRKGAGITGPLFIGIDTHALSRPALKSALEVFAANGVEVRIDAQDGYTPTPVISHAILTYNRDRSSDLADGVVITPSHNPPEDGGYKYNPPHGGPADTDITKVVETAANDYMAKKMEGVKRVSFEDALKAPTTKRHDYITPYVDDLAAVVDMDVIRESGVSIGIDPLGGAAVDYWQPIIDKYGINATIVSKEVDPTFRFMTADWDGQIRMDCSSPYAMARLVGMKDKFDIAFANDTDADRHGIVSGKYGLMNPNHYLAVAIEYLFNNRENWNASAGVGKTVVSSSMIDRVAKEIGRKLVEVPVGFKWFVDGLYNGTLGFGGEESAGASFLRRAGTVWSTDKDGIILGLLAAEITARTKRTPGAAYEDMTRRLGTPYYARIDAPADPEQKAILKNLSPEQIGMTELAGEPILSTLTNAPGNGAAIGGLKVSAKDGWFAARPSGTENVYKIYAESFKSAAHLKAIQTEAQDAISALFAKAAQKNAG train_WT_idx004455 train +d-serine O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O MPSISPFAGKPVDPDRLVNIDALLDAYYTRKPDPAIATQRVAFGTSGHRGSSLTTSFNENHILSISQAIADYRKGAGITGPLFIGIDTHALSRPALKSALEVFAANGVEVRIDAQDGYTPTPVISHAILTYNRDRSSDLADGVVITPSHNPPEDGGYKYNPPHGGPADTDITKVVETAANDYMAKKMEGVKRVSFEDALKAPTTKRHDYITPYVDDLAAVVDMDVIRESGVSIGIDPLGGAAVDYWQPIIDKYGINATIVSKEVDPTFRFMTADWDGQIRMDCSSPYAMARLVGMKDKFDIAFANDTDADRHGIVSGKYGLMNPNHYLAVAIEYLFNNRENWNASAGVGKTVVSSSMIDRVAKEIGRKLVEVPVGFKWFVDGLYNGTLGFGGEESAGASFLRRAGTVWSTDKDGIILGLLAAEITARTKRTPGAAYEDMTRRLGTPYYARIDAPADPEQKAILKNLSPEQIGMTELAGEPILSTLTNAPGNGAAIGGLKVSAKDGWFAARPSGTENVYKIYAESFKSAAHLKAIQTEAQDAISALFAKAAQKNAG train_WT_idx004456 train +fad O=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O)O)[C@H](O)[C@@H](O)[C@@H]1O MKLQGVIFDLDGVITDTAHLHFQAWQQIAAEIGISIDAQFNESLKGISRDESLRRILQHGGKEGDFNSQERAQLAYRKNLLYVHSLRELTVNAVLPGIRSLLADLRAQQISVGLASVSLNAPTILAALELREFFTFCADASQLKNSKPDPEIFLAACAGLGVPPQACIGIEDAQAGIDAINASGMRSVGIGAGLTGAQLLLPSTESLTWPRLSAFWQNV train_WT_idx004460 train +fad O=P(O)(O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O MSTAKAPTLPASIFRAYDIRGVVGDTLTAETAYWIGRAIGSESLARGEPCVAVGRDGRLSGPELVKQLIQGLVDCGCQVSDVGMVPTPVLYYAANVLEGKSGVMLTGSHNPPDYNGFKIVVAGETLANEQIQALRERIEKNDLASGVGSVEQVDILPRYFKQIRDDIAMAKPMKVVVDCGNGVAGVIAPQLIEALGCSVIPLYCEVDGNFPNHHPDPGKPENLKDLIAKVKAENADLGLAFDGDGDRVGVVTNTGTIIYPDRLLMLFAKDVVSRNPGADIIFDVKCTRRLIALISGYGGRPVMWKTGHSLIKKKMKETGALLAGEMSGHVFFKERWFGFDDGIYSAARLLEILSQDQRDSEHVFSAFPSDISTPEINITVTEDSKFAIIEALQRDAQWGEGNITTLDGVRVDYPKGWGLVRASNTTPVLVLRFEADTEEELERIKTVFRNQLKAVDSSLPVPF train_WT_idx004461 train +d-histidine O=P([O-])([O-])OC[C@H]1O[C@H](OP(=O)([O-])[O-])[C@@H](O)[C@@H](O)[C@@H]1O MAVTAQAARRKERVLCLFDVDGTLTPARQKIDPEVAAFLQKLRSRVQIGVVGGSDYCKIAEQLGDGDEVIEKFDYVFAENGTVQYKHGRLLSKQTIQNHLGEELLQDLINFCLSYMALLRLPKKRGTFIEFRNGMLNISPIGRSCTLEERIEFSELDKKEKIREKFVEALKTEFAGKGLRFSRGGMISFDVFPEGWDKRYCLDSLDQDSFDTIHFFGNETSPGGNDFEIFADPRTVGHSVVSPQDTVQRCREIFFPETAHEA train_WT_idx004462 train +serotonin O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O MAAPGPALCLFDVDGTLTAPRQKITKEMDDFLQKLRQKIKIGVVGGSDFEKVQEQLGNDVVEKYDYVFPENGLVAYKDGKLLCRQNIQSHLGEALIQDLINYCLSYIAKIKLPKKRGTFIEFRNGMLNVSPIGRSCSQEERIEFYELDKKENIRQKFVADLRKEFAGKGLTFSIGGQISFDVFPDGWDKRYCLRHVENDGYKTIYFFGDKTMPGGNDHEIFTDPRTMGYSVTAPEDTRRICELLFS train_WT_idx004463 train +serotonin O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O MAAPGPALCLFDVDGTLTAPRQKITKEMDDFLQKLRQKIKIGVVGGSDFEKVQEQLGNDVVEKYDYVFPENGLVAYKDGKLLCRQNIQSHLGEALIQDLINYCLSYIAKIKLPKKRGTFIEFRNGMLNVSPIGRSCSQEERIEFYELDKKENIRQKFVADLRKEFAGKGLTFSIGGQISFDVFPDGWDKRYCLRHVENDGYKTIYFFGDKTMPGGNDHEIFTDPRTMGYSVTAPEDTRRICELLFS train_WT_idx004464 train +serotonin C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O MQSLTTALENLLRHLSQEIPATPGIRVIDIPFPLKDAFDALSWLASQQTYPQFYWQQRNGDEEAVVLGAITRFTSLDQAQRFLRQHPEHADLRIWGLNAFDPSQGNLLLPRLEWRRCGGKATLRLTLFSESSLQHDAIQAKEFIATLVSIKPLPGLHLTTTREQHWPDKTGWTQLIELATKTIAEGELDKVVLARATDLHFASPVNAAAMMAASRRLNLNCYHFYMAFDGENAFLGSSPERLWRRRDKALRTEALAGTVANNPDDKQAQQLGEWLMADDKNQRENMLVVEDICQRLQADTQTLDVLPPQVLRLRKVQHLRRCIWTSLNKADDVICLHQLQPTAAVAGLPRDLARQFIARHEPFTREWYAGSAGYLSLQQSEFCVSLRSAKISGNVVRLYAGAGIVRGSDPEQEWQEIDNKAAGLRTLLQME train_WT_idx004465 train +serotonin C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O MDTSLAEEVQQTMATLAPNRFFFMSPYRSFTTSGCFARFDEPAVNGDSPDSPFQQKLAALFADAKAQGIKNPVMVGAIPFDPRQPSSLYIPESWQSFSRQEKQASARRFTRSQSLNVVERQAIPEQTTFEQMVARAAALTATPQVDKVVLSRLIDITTDAAIDSGVLLERLIAQNPVSYNFHVPLADGGVLLGASPELLLRKDGERFSSIPLAGSARRQPDEVLDREAGNRLLASEKDRHEHELVTQAMKEVLRERSSELHVPSSPQLITTPTLWHLATPFEGKANSQENALTLACLLHPTPALSGFPHQAATQVIAELEPFDRELFGGIVGWCDSEGNGEWVVTIRCAKLRENQVRLFAGAGIVPASSPLGEWRETGVKLSTMLNVFGLH train_WT_idx004466 train +serotonin N[C@@H](CCC(=O)O)C(=O)O MELKNKKWTDEEFFKQREEVLKQWPTGKEVDLQEAVDYLKKVPTEKNFADKLVRAKEAGITLAQPRAGVALLDEHINLLRYLQDEGGADLLPSTIDAYTRQNRYEECEIGIKESEKAGRSLLNGFPGVNHGVKGCRKVLESVNLPLQARHGTPDSRLLAEIIHAGGWTSNEGGGISYNIPYAKSVPIDKCLKDWQYCDRLVGFYEEQGVHINREPFGPLTGTLVPPSMSNAVGITEALLAAEQGVKNITVGYGECGNMLQDIAALRCLEEQTNEYLKAYGYNDVFVTTVFHQWMGGFPQDESKAFGVIVTATTIASLAGATKVIVKTPHEAIGIPTKEANASGIKATKMALNMLEGQRMPMSKELETEMAIIKAETKCILDKMFELGKGDLAVGTVKAFETGVMDIPFGPSKYNAGKMMPVRDNLGCVRYLEFGNVPFTEELKNYNRERLAERAKFEGREVSFQMVIDDIFAVGKGRLIGRPENK train_WT_idx004467 train +serotonin N[C@@H](CCC(=O)O)C(=O)O MEKKTIVLGVIGSDCHAVGNKILDHAFTNAGFNVVNIGVLSPQEVFIKAAIETKADAILLSSLYGQGEIDCKGLRQKCDEAGLEGILLYVGGNIVVGKQHWPDVEKRFKDMGYDRVYAPGTPPEVGIADLKKDLNIE train_WT_idx004470 train +serotonin CC1=C2N=C(C=C3N=C(C(C)=C4N[C@@](C)([C@@H]5N=C1[C@](C)(CCC(O)=NC[C@@H](C)OP(=O)(O)O[C@H]1[C@@H](O)[C@@H]([n+]6c[nH]c7cc(C)c(C)cc76)O[C@@H]1CO)[C@H]5CC(=N)O)[C@@](C)(CC(=N)O)[C@@H]4CCC(=N)[O-])[C@@](C)(CC(=N)O)[C@@H]3CCC(=N)[O-])C(C)(C)[C@@H]2CCC(=N)[O-].[CH2-][C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O.[Co+3] MIHAGTRPLRVLVTKIGLDGHDRGSRIVAAYLRDAGMEVIYTPPWQTIPGVVKLATEEDVDVIGISSLATDHLIVPKMMEALRAAGLGHVGVVVGGIVPEAEQSALAAAGVSRVFGPGAAREEIVECVTALGQKSRAERVDDYSEANP train_WT_idx004471 train +serotonin CC1=C2N=C(C=C3N=C(C(C)=C4N[C@@](C)([C@@H]5N=C1[C@](C)(CCC(O)=NC[C@@H](C)OP(=O)(O)O[C@H]1[C@@H](O)[C@@H]([n+]6c[nH]c7cc(C)c(C)cc76)O[C@@H]1CO)[C@H]5CC(=N)O)[C@@](C)(CC(=N)O)[C@@H]4CCC(=N)[O-])[C@@](C)(CC(=N)O)[C@@H]3CCC(=N)[O-])C(C)(C)[C@@H]2CCC(=N)[O-].[CH2-][C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O.[Co+3] MNQAAVQLPLPGFEQASGQWRSDYSRQVAGEKPVRNRSGIEVQPLYSPRDWAGERYLDDLGFPGQYPFTRGIYPSMHRGRTWTQRQLIGLGTPQDYNVRVRRIIDAGATAISLLPCCSGFRGIDCDEVDPVLLGTCGTVVNTTDHMDAALDGVPLGTISTAMNDPSPFTLLAFTLGVARRRGIDWRSITGTSNQSDYISHFIANHQFYRLSLPGSRRVLLDHIEFCRRALPNWNPLSVVGQHMQQAGATPAETMGFTLSSAIQYAQDCIERGMDVDDVLRRFTFFFDISISFFEEIAKFRAGRRIWARIARERLGAKDPACWRFKFHGQTSGVDLTQQQPLNNIARVSVQAMAGILSGLQSMHTDAYDEAIACPSEETARIAVATQNILRDEAQLCAVIDPLGGSYYVERLTDQMEAEIEAVIARIDAAGGMYKAAEVGLVQTMIGESALAFQEQLETGERKIVGVNCYQVEEDPTIPPAERPDPEAMERHVERFKVFKRERSQDAVARALDALARAANSERENVFEKVVEAAEAGVTHGEMVGCLRRELGFGHPLIIA train_WT_idx004472 train +tryptamine CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C MAEQLVEAPAYARTLDRAVEYLLSCQKDEGYWWGPLLSNVTMEAEYVLLCHILDRVDRDRMEKIRRYLLHEQREDGTWALYPGGPPDLDTTIEAYVALKYIGMSRDEEPMQKALRFIQSQGGIESSRVFTRMWLALVGEYPWEKVPMVPPEIMFLGKRMPLNIYEFGSWARATVVALSIVMSRQPVFPLPERARVPELYETDVPPRRRGAKGGGGWIFDALDRALHGYQKLSVHPFRRAAEIRALDWLLERQAGDGSWGGIQPPWFYALIALKILDMTQHPAFIKGWEGLELYGVELDYGGWMFQASISPVWDTGLAVLALRAAGLPADHDRLVKAGEWLLDRQITVPGDWAVKRPNLKPGGFAFQFDNVYYPDVDDTAVVVWALNTLRLPDERRRRDAMTKGFRWIVGMQSSNGGWGAYDVDNTSDLPNHIPFCDFGEVTDPPSEDVTAHVLECFGSFGYDDAWKVIRRAVEYLKREQKPDGSWFGRWGVNYLYGTGAVVSALKAVGIDTREPYIQKALDWVEQHQNPDGGWGEDCRSYEDPAYAGKGASTPSQTAWALMALIAGGRAESEAARRGVQYLVETQRPDGGWDEPYYTGTGFPGDFYLGYTMYRHVFPTLALGRYKQAIERR train_WT_idx004473 train +riboflavin-5-phosphate O=C(O)Nc1cncn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O MSSRNNPARVAIVMGSKSDWATMQFAAEIFEILNVPHHVEVVSAHRTPDKLFSFAESAEENGYQVIIAGAGGAAHLPGMIAAKTLVPVLGVPVQSAALSGVDSLYSIVQMPRGIPVGTLAIGKAGAANAALLAAQILATHDKELHQRLNDWRKAQTDEVLENPDPRGAA train_WT_idx004474 train +methylamine C[C@H](C(=O)O)C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MLRAKNQLFLLSPHYLRQVKESSGSRLIQQRLLHQQQPLHPEWAALAKKQLKGKNPEDLIWHTPEGISIKPLYSKRDTMDLPEELPGVKPFTRGPYPTMYTFRPWTIRQYAGFSTVEESNKFYKDNIKAGQQGLSVAFDLATHRGYDSDNPRVRGDVGMAGVAIDTVEDTKILFDGIPLEKMSVSMTMNGAVIPVLANFIVTGEEQGVPKEKLTGTIQNDILKEFMVRNTYIFPPEPSMKIIADIFEYTAKHMPKFNSISISGYHMQEAGADAILELAYTLADGLEYSRTGLQAGLTIDEFAPRLSFFWGIGMNFYMEIAKMRAGRRLWAHLIEKMFQPKNSKSLLLRAHCQTSGWSLTEQDPYNNIVRTAIEAMAAVFGGTQSLHTNSFDEALGLPTVKSARIARNTQIIIQEESGIPKVADPWGGSYMMECLTNDVYDAALKLINEIEEMGGMAKAVAEGIPKLRIEECAARRQARIDSGSEVIVGVNKYQLEKEDAVEVLAIDNTSVRNRQIEKLKKIKSSRDQALAERCLAALTECAASGDGNILALAVDASRARCTVGEITDALKKVFGEHKANDRMVSGAYRQEFGESKEITSAIKRVHKFMEREGRRPRLLVAKMGQDGHDRGAKVIATGFADLGFDVDIGPLFQTPREVAQQAVDADVHAVGISTLAAGHKTLVPELIKELNSLGRPDILVMCGGVIPPQDYEFLFEVGVSNVFGPGTRIPKAAVQVLDDIEKCLEKKQQSV train_WT_idx004475 train +methylamine CC(C(=O)O)C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MLRAKNQLFLLSPHYLRQVKESSGSRLIQQRLLHQQQPLHPEWAALAKKQLKGKNPEDLIWHTPEGISIKPLYSKRDTMDLPEELPGVKPFTRGPYPTMYTFRPWTIRQYAGFSTVEESNKFYKDNIKAGQQGLSVAFDLATHRGYDSDNPRVRGDVGMAGVAIDTVEDTKILFDGIPLEKMSVSMTMNGAVIPVLANFIVTGEEQGVPKEKLTGTIQNDILKEFMVRNTYIFPPEPSMKIIADIFEYTAKHMPKFNSISISGYHMQEAGADAILELAYTLADGLEYSRTGLQAGLTIDEFAPRLSFFWGIGMNFYMEIAKMRAGRRLWAHLIEKMFQPKNSKSLLLRAHCQTSGWSLTEQDPYNNIVRTAIEAMAAVFGGTQSLHTNSFDEALGLPTVKSARIARNTQIIIQEESGIPKVADPWGGSYMMECLTNDVYDAALKLINEIEEMGGMAKAVAEGIPKLRIEECAARRQARIDSGSEVIVGVNKYQLEKEDAVEVLAIDNTSVRNRQIEKLKKIKSSRDQALAERCLAALTECAASGDGNILALAVDASRARCTVGEITDALKKVFGEHKANDRMVSGAYRQEFGESKEITSAIKRVHKFMEREGRRPRLLVAKMGQDGHDRGAKVIATGFADLGFDVDIGPLFQTPREVAQQAVDADVHAVGISTLAAGHKTLVPELIKELNSLGRPDILVMCGGVIPPQDYEFLFEVGVSNVFGPGTRIPKAAVQVLDDIEKCLEKKQQSV train_WT_idx004476 train +l-proline C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O MMIRGIRGATTVERDTEEEILQKTKQLLEKIIEENHTKPEDVVQMLLSATPDLHAVFPAKAVRELSGWQYVPVTCMQEMDVTGGLKKCIRVMMTVQTDVPQDQIRHVYLEKVVVLRPDLSLTKNTEL train_WT_idx004479 train +l-proline OCC(O)CO MTSENPLLALREKISALDEKLLALLAERRELAVEVGKAKLLSHRPVRDIDRERDLLERLITLGKAHHLDAHYITRLFQLIIEDSVLTQQALLQQHLNKINPHSARIAFLGPKGSYSHLAARQYAARHFEQFIESGCAKFADIFNQVETGQADYAVVPIENTSSGAINDVYDLLQHTSLSIVGEMTLTIDHCLLVSGTTDLSTINTVYSHPQPFQQCSKFLNRYPHWKIEYTESTSAAMEKVAQAKSPHVAALGSEAGGTLYGLQVLERIEANQRQNFTRFVVLARKAINVSDQVPAKTTLLMATGQQAGALVEALLVLRNHNLIMTRLESRPIHGNPWEEMFYLDIQANLESAEMQKALKELGEITRSMKVLGCYPSENVVPVDPT train_WT_idx004480 train +l-pipecolate C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O MLTRPREIYLATAVSIGILLSLIAPLGPPLARADGTSQLAELVDAAAERLEVADPVAAFKWRAQLPIEDSGRVEQQLAKLGEDARSQHIDPDYVTRVFDDQIRATEAIEYSRFSDWKLNPASAPPEPPDLSASRSAIDSLNNRMLSQIWSHWSLLSAPSCAAQLDRAKRDIVRSRHLDSLYQRALTTATQSYCQALPPA train_WT_idx004481 train +5,10-methylenetetrahydrofolate O=C([O-])/C=C\C(Cl)=C/C(=O)[O-] MTQAKIESIETILVDLPTVRPHKLAMHTISQQTLVIIRLRCSDGIEGLGESTTVGGLSYANESPESIKTNIDVHLAPALIGMDASNFNAAMQRLDRIAKGNTFAKSGLESALLDAQGKRQGVAVSQLLGGRVRDSLEVGWVLASGNTARDIAEAEHFLDVRRHRIFKVKIGANPLEQDLKHVVAIKQALGDRASVRVDVNQYWDEAQAIRGCQVLGDNGIDLIEQPISRINRAGQVRLNQRSLAPIMADESIESVEDAFSLAADGAASVFALKIAKNGGPRAVLRTAQIAESAGIALYGATMLEGAIGTLASAHAFLTLKKLAWGTELFGPLLLTEEIVNEAPVYRDFELHVPNTPGLGVSLDEERLALFRRR train_WT_idx004484 train +menadione O=C([O-])/C=C\C=C/C(=O)[O-] MTSVLIERIEAIIVHDLPTIRPPHKLAMHTMQTQTLVLIRVRCSDGVEGIGEATTIGGLAYGYESPEGIKANIDAHLAPALVGLPADNINAAMLKLDKLAKGNTFAKSGIESALLDAQGKRLGLPVSELLGGRVRDSLEVAWTLASGDTARDIAEAQHMLEIRRHRVFKLKIGANPLAQDLKHVVAIKRELGDSASVRVDVNQYWDESQAIRACQVLGDNGIDLIEQPISRINRSGQVRLNQRSPAPIMADESIESVEDAFSLAADGAASIFALKIAKNGGPRAVLRTAQIAEAAGIALYGGTMLEGSIGTLASAHAFLTLRQLTWGTELFGPLLLTEEIVNEPPQYRDFQLHIPRTPGLGLTLDEQRLARFARR train_WT_idx004485 train +nadh O=C([O-])/C=C\C=C(\Cl)C(=O)[O-] MTSVLIERIEAIIVHDLPTIRPPHKLAMHTMQTQTLVLIRVRCSDGVEGIGEATTIGGLAYGYESPEGIKANIDAHLAPALVGLPADNINAAMLKLDKLAKGNTFAKSGIESALLDAQGKRLGLPVSELLGGRVRDSLEVAWTLASGDTARDIAEAQHMLEIRRHRVFKLKIGANPLAQDLKHVVAIKRELGDSASVRVDVNQYWDESQAIRACQVLGDNGIDLIEQPISRINRSGQVRLNQRSPAPIMADESIESVEDAFSLAADGAASIFALKIAKNGGPRAVLRTAQIAEAAGIALYGGTMLEGSIGTLASAHAFLTLRQLTWGTELFGPLLLTEEIVNEPPQYRDFQLHIPRTPGLGLTLDEQRLARFARR train_WT_idx004486 train +5,10-methylenetetrahydrofolate O=C([O-])/C=C\C(Cl)=C/C(=O)[O-] MTSVLIERIEAIIVHDLPTIRPPHKLAMHTMQTQTLVLIRVRCSDGVEGIGEATTIGGLAYGYESPEGIKANIDAHLAPALVGLPADNINAAMLKLDKLAKGNTFAKSGIESALLDAQGKRLGLPVSELLGGRVRDSLEVAWTLASGDTARDIAEAQHMLEIRRHRVFKLKIGANPLAQDLKHVVAIKRELGDSASVRVDVNQYWDESQAIRACQVLGDNGIDLIEQPISRINRSGQVRLNQRSPAPIMADESIESVEDAFSLAADGAASIFALKIAKNGGPRAVLRTAQIAEAAGIALYGGTMLEGSIGTLASAHAFLTLRQLTWGTELFGPLLLTEEIVNEPPQYRDFQLHIPRTPGLGLTLDEQRLARFARR train_WT_idx004487 train +1-pyrroline-2-carboxylate O=C([O-])/C=C\C=C/C(=O)[O-] MYRTIETILVDIPTIRPHQLSVTTMRTQTLVLVKITTTDGIVGWGEATTIGGLNYGEESPESVKANIDTYFAPLLTSVKDLNVAQTLKLIRKNINGNRFAKCAIQTALLDIQAKRLGVPLSEVLGGRLRNSLPVLWTLASGDTEKDIAEARKMIELKRHNTFKLKIGARPLQHDVDHVIAIKKALGADISVRVDVNRAWSELECIQGIQQLQDGGIDLIEQPCAIQNTEALARLTHRFDVAIMADEALTGPDSAYRISKNHGADVFAVKIEQSGGLIEACEVAKIAGLAGIDLYGGTMLEGPVGSIASAHAFATFETLAFGTELFGPLLLTEEILKEPLRYENFELHLPTAPGLGIEIDENKVEKLRR train_WT_idx004489 train +l-proline O=C(O)/C=C\C(F)=C/C(=O)O MYRTIETILVDIPTIRPHQLSVTTMRTQTLVLVKITTTDGIVGWGEATTIGGLNYGEESPESVKANIDTYFAPLLTSVKDLNVAQTLKLIRKNINGNRFAKCAIQTALLDIQAKRLGVPLSEVLGGRLRNSLPVLWTLASGDTEKDIAEARKMIELKRHNTFKLKIGARPLQHDVDHVIAIKKALGADISVRVDVNRAWSELECIQGIQQLQDGGIDLIEQPCAIQNTEALARLTHRFDVAIMADEALTGPDSAYRISKNHGADVFAVKIEQSGGLIEACEVAKIAGLAGIDLYGGTMLEGPVGSIASAHAFATFETLAFGTELFGPLLLTEEILKEPLRYENFELHLPTAPGLGIEIDENKVEKLRR train_WT_idx004490 train +l-proline C/C(=C/C=C\C(=O)[O-])C(=O)[O-] MYRTIETILVDIPTIRPHQLSVTTMRTQTLVLVKITTTDGIVGWGEATTIGGLNYGEESPESVKANIDTYFAPLLTSVKDLNVAQTLKLIRKNINGNRFAKCAIQTALLDIQAKRLGVPLSEVLGGRLRNSLPVLWTLASGDTEKDIAEARKMIELKRHNTFKLKIGARPLQHDVDHVIAIKKALGADISVRVDVNRAWSELECIQGIQQLQDGGIDLIEQPCAIQNTEALARLTHRFDVAIMADEALTGPDSAYRISKNHGADVFAVKIEQSGGLIEACEVAKIAGLAGIDLYGGTMLEGPVGSIASAHAFATFETLAFGTELFGPLLLTEEILKEPLRYENFELHLPTAPGLGIEIDENKVEKLRR train_WT_idx004491 train +l-pipecolate N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MFIESFKVESPNVKYTENEIHSVYDYETTEVVHEKTVNGTYQWIVKPKTVKYDFKTDIRVPKLGVMLVGLGGNNGSTLTAGVIANKEGISWATKDKVQQANYFGSLTQASSIRVGSFNGEEIYAPFKSLLPMVNPDDVVFGGWDISDMNLADAMARARVLDIDLQKQLRPYMENIVPLPGIFDPDFIAANQGSRANHVIKGTKKEQVDHIIKDMREFKEKNKVDKVVVLWTANTERYSNVVVGMNDTMENLMESVDRDEAEISPSTLYAIACVLEGIPFINGSPQNTFVPGLIDMAIRNNVLIGGDDFKSGQTKMKSVLVDFLVGAGIKPTSIVSYNHLGNNDGMNLSAPQTFRSKEISKSNVVDDMVASNGILFEPGEHPDHVVVIKYVPYVADSKRAMDEYTSEIFMGGKNTIVMHNTCEDSLLAAPIILDLVLLAELSTRIQFKSEGEGKFHSFHPVATILSYLTKAPLVPPGTPVINALSKQRAMLENIMRACVGLAPENNMIMEFK train_WT_idx004492 train +nadph O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MFIESFKVESPNVKYTENEIHSVYDYQTTELVHENKNGAFQWTVKPKTVKYEFKTDTHVPKLGVMLVGWGGNNGSTLTAGVIANREGISWATKEKVQQANYFGSLTQASSIRVGSFNGEEIYAPFKSLLPMVNPEEIVFGGWDISDMNLADAMARAKVLDIDLQKQMRPFMEHMVPLPGIFDPDFIAANQGSRANHVIKGTKKQQLEQVIKDIREFKEKNKVDKVVVLWTANTERYSNVVVGLNDTTENLMSSLDKDEAEISPSTLYAIACVLENVPFINGSPQNTFVPGLIELAIKRNCLIGGDDFKSGQTKMKSVLVDFLVGAGIKPTSIVSYNHLGNNDGMNLSAPQTFRSKEISKSNVVDDMVGSNGILYEPGEHPDHVVVIKYVPCVGDSKRAMDEYTSEIFMGGKNTIVMHNTCEDSLLAAPIILDLVLLAELTTRIQFMSENEGKFHSFHPVATLLSYLSKAPLVPPGTPVVNALSKQRAMLENVLRACVGLAPENNMILEYK train_WT_idx004493 train +dihydrofolate N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MFIESFKVESPNVKYTENEIHSVYDYQTTELVHENKNGAFQWTVKPKTVKYEFKTDTHVPKLGVMLVGWGGNNGSTLTAGVIANREGISWATKEKVQQANYFGSLTQASSIRVGSFNGEEIYAPFKSLLPMVNPEEIVFGGWDISDMNLADAMARAKVLDIDLQKQMRPFMEHMVPLPGIFDPDFIAANQGSRANHVIKGTKKQQLEQVIKDIREFKEKNKVDKVVVLWTANTERYSNVVVGLNDTTENLMSSLDKDEAEISPSTLYAIACVLENVPFINGSPQNTFVPGLIELAIKRNCLIGGDDFKSGQTKMKSVLVDFLVGAGIKPTSIVSYNHLGNNDGMNLSAPQTFRSKEISKSNVVDDMVGSNGILYEPGEHPDHVVVIKYVPCVGDSKRAMDEYTSEIFMGGKNTIVMHNTCEDSLLAAPIILDLVLLAELTTRIQFMSENEGKFHSFHPVATLLSYLSKAPLVPPGTPVVNALSKQRAMLENVLRACVGLAPENNMILEYK train_WT_idx004494 train +dihydrofolate O=C(/C=C/c1ccc(O)cc1)c1c(O)cc(O)cc1O MAASITAITVENLEYPAVVTSPVTGKSYFLGGAGERGLTIEGNFIKFTAIGVYLEDIAVASLAAKWKGKSSEELLETLDFYRDIISGPFEKLIRGSKIRELSGPEYSRKVMENCVAHLKSVGTYGDAEAEAMQKFAEAFKPVNFPPGASVFYRQSPDGILGLSFSPDTSIPEKEAALIENKAVSSAVLETMIGEHAVSPDLKRCLAARLPALLNEGAFKIGN train_WT_idx004495 train +dihydrofolate O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)ccc21 MAASITAITVENLEYPAVVTSPVTGKSYFLGGAGERGLTIEGNFIKFTAIGVYLEDIAVASLAAKWKGKSSEELLETLDFYRDIISGPFEKLIRGSKIRELSGPEYSRKVMENCVAHLKSVGTYGDAEAEAMQKFAEAFKPVNFPPGASVFYRQSPDGILGLSFSPDTSIPEKEAALIENKAVSSAVLETMIGEHAVSPDLKRCLAARLPALLNEGAFKIGN train_WT_idx004496 train +dihydrofolate O=C(/C=C/c1ccccc1)c1ccc(O)cc1O MAASITAITVENLEYPAVVTSPVTGKSYFLGGAGERGLTIEGNFIKFTAIGVYLEDIAVASLAAKWKGKSSEELLETLDFYRDIISGPFEKLIRGSKIRELSGPEYSRKVMENCVAHLKSVGTYGDAEAEAMQKFAEAFKPVNFPPGASVFYRQSPDGILGLSFSPDTSIPEKEAALIENKAVSSAVLETMIGEHAVSPDLKRCLAARLPALLNEGAFKIGN train_WT_idx004497 train +dihydrofolate O=C(/C=C/c1ccc(O)cc1)c1ccccc1O MAASITAITVENLEYPAVVTSPVTGKSYFLGGAGERGLTIEGNFIKFTAIGVYLEDIAVASLAAKWKGKSSEELLETLDFYRDIISGPFEKLIRGSKIRELSGPEYSRKVMENCVAHLKSVGTYGDAEAEAMQKFAEAFKPVNFPPGASVFYRQSPDGILGLSFSPDTSIPEKEAALIENKAVSSAVLETMIGEHAVSPDLKRCLAARLPALLNEGAFKIGN train_WT_idx004498 train +dihydrofolate O=C(/C=C/c1ccc(O)cc1)c1ccc(O)cc1O MAASITAITVENLEYPAVVTSPVTGKSYFLGGAGERGLTIEGNFIKFTAIGVYLEDIAVASLAAKWKGKSSEELLETLDFYRDIISGPFEKLIRGSKIRELSGPEYSRKVMENCVAHLKSVGTYGDAEAEAMQKFAEAFKPVNFPPGASVFYRQSPDGILGLSFSPDTSIPEKEAALIENKAVSSAVLETMIGEHAVSPDLKRCLAARLPALLNEGAFKIGN train_WT_idx004499 train +nadph Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MNSPGGRGKKKGSGGASNPVPPRPPPPCLAPAPPAAGPAPPPESPHKRNLYYFSYPLFVGFALLRLVAFHLGLLFVWLCQRFSRALMAAKRSSGAAPAPASASAPAPVPGGEAERVRVFHKQAFEYISIALRIDEDEKAGQKEQAVEWYKKGIEELEKGIAVIVTGQGEQCERARRLQAKMMTNLVMAKDRLQLLEKMQPVLPFSKSQTDVYNDSTNLACRNGHLQSESGAVPKRKDPLTHTSNSLPRSKTVMKTGSAGLSGHHRAPSYSGLSMVSGVKQGSGPAPTTHKGTPKTNRTNKPSTPTTATRKKKDLKNFRNVDSNLANLIMNEIVDNGTAVKFDDIAGQDLAKQALQEIVILPSLRPELFTGLRAPARGLLLFGPPGNGKTMLAKAVAAESNATFFNISAASLTSKYVGEGEKLVRALFAVARELQPSIIFIDEVDSLLCERREGEHDASRRLKTEFLIEFDGVQSAGDDRVLVMGATNRPQELDEAVLRRFIKRVYVSLPNEETRLLLLKNLLCKQGSPLTQKELAQLARMTDGYSGSDLTALAKDAALGPIRELKPEQVKNMSASEMRNIRLSDFTESLKKIKRSVSPQTLEAYIRWNKDFGDTTV train_WT_idx004500 train +nadph N[C@@H](Cc1ccc(O)cc1)C(=O)O MENTDHTNNEHRLTQLLSIAEECETLDRLKQLVDSGRIFTAYNGFEPSGRIHIAQALITVMNTNNIIECGGQMIIYIADWFAKMNLKMNGDINKIRELGRYFIEVFKACGINLDGTRFIWASEFIASNPSYIERMLDIAEFSTISRVKRCCQIMGRNESDCLKASQIFYPCMQAADVFELVPEGIDICQLGIDQRKVNMLAIEYANDRGLKIPISLSHHMLMSLSGPKKKMSKSDPQGAIFMDDTEQEVSEKISRAYCTDETFDNPIFEYIKYLLLRWFGTLNLCGKIYTDIESIQEDFSSMNKRELKTDVANYINTIIDLVREHFKKPELSELLSNVKSYQQPSK train_WT_idx004501 train +nadph Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MENTDHTNNEHRLTQLLSIAEECETLDRLKQLVDSGRIFTAYNGFEPSGRIHIAQALITVMNTNNIIECGGQMIIYIADWFAKMNLKMNGDINKIRELGRYFIEVFKACGINLDGTRFIWASEFIASNPSYIERMLDIAEFSTISRVKRCCQIMGRNESDCLKASQIFYPCMQAADVFELVPEGIDICQLGIDQRKVNMLAIEYANDRGLKIPISLSHHMLMSLSGPKKKMSKSDPQGAIFMDDTEQEVSEKISRAYCTDETFDNPIFEYIKYLLLRWFGTLNLCGKIYTDIESIQEDFSSMNKRELKTDVANYINTIIDLVREHFKKPELSELLSNVKSYQQPSK train_WT_idx004502 train +dihydrofolate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MDEFEMIKRNTSEIISEEELREVLKKDEKSAYIGFEPSGKIHLGHYLQIKKMIDLQNAGFDIIILLADLHAYLNQKGELDEIRKIGDYNKKVFEAMGLKAKYVYGSEFQLDKDYTLNVYRLALKTTLKRARRSMELIAREDENPKVAEVIYPIMQVNDIHYLGVDVAVGGMEQRKIHMLARELLPKKVVCIHNPVLTGLDGEGKMSSSKGNFIAVDDSPEEIRAKIKKAYCPAGVVEGNPIMEIAKYFLEYPLTIKRPEKFGGDLTVNSYEELESLFKNKELHPMDLKNAVAEELIKILEPIRKRL train_WT_idx004504 train +dihydrofolate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MQKFFVTSALPYPNNSSPHLGNLVGALLSGDVYARFKRNQGHEVIYLCGTDEYGTTTMIRARKEGVTCRELCDKYFELHKKVYDWFNIEFDVFGRTSTTKQTEITWEIFNGLYNNGYIEEKTTVQAFCEKCDMYLADTYLKGYCYHDGCRENRVISNGDQCEICQKMIDVNKLINPFCSICLTPPIQKSTDHLYLSLDKLTPLVQQYLDRVEFDSRIMAISKAWLEIGLNPRCITRDLEWGTPIPINLDPKLEKYADKVFYVWFDAPIGYYSILANERDDWREWLNSGVTWVSTQAKDNVPFHSIVFPASVIGSNIELPLIDRICGTDYLLYEGQKFSKSQGVGLFGDKVAEISPKLGINEDYWRFYLMKIRPETQDSSFNLEEFVRIVKTDLVNNIGNFINRVFSLLEKTPYRDLNYQISPEYIEFIKKYEVSMDEFKFRDGLKICLEMSSRGNKFVQSTKPWTMIKDGLDTQEIMTEAVGICWILLNLLKPIIPKSACDMLSNLDTDNQNIFCLIGGSNINIRILNIIKLPFKNIDLKQLREFIEGKN train_WT_idx004505 train +dihydrofolate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSQDENIVKAVEESAEPAQVILGEDGKPLSKKALKKLQKEQEKQRKKEERALQLEAEREAREKKAAAEDTAKDNYGKLPLIQSRDSDRTGQKRVKFVDLDEAKDSDKEVLFRARVHNTRQQGATLAFLTLRQQASLIQGLVKANKEGTISKNMVKWAGSLNLESIVLVRGIVKKVDEPIKSATVQNLEIHITKIYTISETPEALPILLEDASRSEAEAEAAGLPVVNLDTRLDYRVIDLRTVTNQAIFRIQAGVCELFREYLATKKFTEVHTPKLLGAPSEGGSSVFEVTYFKGKAYLAQSPQFNKQQLIVADFERVYEIGPVFRAENSNTHRHMTEFTGLDMEMAFEEHYHEVLDTLSELFVFIFSELPKRFAHEIELVRKQYPVEEFKLPKDGKMVRLTYKEGIEMLRAAGKEIGDFEDLSTENEKFLGKLVRDKYDTDFYILDKFPLEIRPFYTMPDPANPKYSNSYDFFMRGEEILSGAQRIHDHALLQERMKAHGLSPEDPGLKDYCDGFSYGCPPHAGGGIGLERVVMFYLDLKNIRRASLFPRDPKRLRP train_WT_idx004507 train +dihydrofolate N[C@@H](CC(=O)O)C(=O)O MSQDENIVKAVEESAEPAQVILGEDGKPLSKKALKKLQKEQEKQRKKEERALQLEAEREAREKKAAAEDTAKDNYGKLPLIQSRDSDRTGQKRVKFVDLDEAKDSDKEVLFRARVHNTRQQGATLAFLTLRQQASLIQGLVKANKEGTISKNMVKWAGSLNLESIVLVRGIVKKVDEPIKSATVQNLEIHITKIYTISETPEALPILLEDASRSEAEAEAAGLPVVNLDTRLDYRVIDLRTVTNQAIFRIQAGVCELFREYLATKKFTEVHTPKLLGAPSEGGSSVFEVTYFKGKAYLAQSPQFNKQQLIVADFERVYEIGPVFRAENSNTHRHMTEFTGLDMEMAFEEHYHEVLDTLSELFVFIFSELPKRFAHEIELVRKQYPVEEFKLPKDGKMVRLTYKEGIEMLRAAGKEIGDFEDLSTENEKFLGKLVRDKYDTDFYILDKFPLEIRPFYTMPDPANPKYSNSYDFFMRGEEILSGAQRIHDHALLQERMKAHGLSPEDPGLKDYCDGFSYGCPPHAGGGIGLERVVMFYLDLKNIRRASLFPRDPKRLRP train_WT_idx004508 train +dihydrofolate N[C@@H](CC(=O)O)C(=O)O MLARSRVCLQTITRRLADFPEANAIKKKFLFRKDTSTIKQLKGLSSGQKIVLNGWIEQKPKRVGKNLIFGLLRDSNGDIIQLVDNKSLLKGFTLEDVVQAVGILSLKRKLSNEDADEYEVQLEDITVLNASNKKPAQMQDFKLSAIYPPEFRYLQLRNPKYQDFLKKRSSISKEIRNSFNNFDFTEVETPMLFKATPEGAREFLVPTRTKRSDGKPSFYALDQSPQQYKQLLMASGVNKYYQMARCFRDEDLRADRQPEFTQVDMEMAFANSEDVMKIIEKTVSGVWSKFSKKRGLLTLDSKGTLVPAKKENGTVSIFRMTYEQAMTSYGIDKPDLRAPDLKIINLGEFNAFSHLNKKFPVFEVIILRSAFSNMEEYKERWSFLTNNSNYNYRVPIVLPIENDEQANSNWFENFHAIATFENPHLITKFLKLKKGDIVCGCTREPNHSIFENPTPLGRLRQLVLQSEHGKNIYHAVNKDVASWIVDFPLFSPVIIEDKSGKKEKLAYPEYEKDRLCSTHHPFTMVKLKDYEKLEKTPEKCLGRHYDLVVNGVELGGGSTRIHDPRLQDYIFEDILKIDNAYELFGHLLNAFDMGTPPHAGFAIGFDRMCAMICETESIRDVIAFPKSITGADLVVKSPSVIPESILEPYNIKYSNSKK train_WT_idx004509 train +dihydrofolate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MRRTHYAGSLRETHVGEEVVLEGWVNRRRDLGGLIFLDLRDREGLVQLVAHPASPAYATAERVRPEWVVRAKGLVRLRPEPNPRLATGRVEVELSALEVLAEAKTPPFPVDAGWRGEEEKEASEELRLKYRYLDLRRRRMQENLRLRHRVIKAIWDFLDREGFVQVETPFLTKSTPEGARDFLVPYRHEPGLFYALPQSPQLFKQMLMVAGLDRYFQIARCFRDEDLRADRQPDFTQLDLEMSFVEVEDVLELNERLMAHVFREALGVELPLPFPRLSYEEAMERYGSDKPDLRFGLELKEVGPLFRQSGFRVFQEAESVKALALPKALSRKEVAELEEVAKRHKAQGLAWARVEEGGFSGGVAKFLEPVREALLQATEARPGDTLLFVAGPRKVAATALGAVRLRAADLLGLKREGFRFLWVVDFPLLEWDEEEEAWTYMHHPFTSPHPEDLPLLEKDPGRVRALAYDLVLNGVEVGGGSIRIHDPRLQARVFRLLGIGEEEQREKFGFFLEALEYGAPPHGGIAWGLDRLLALMTGSPSIREVIAFPKNKEGKDPLTGAPSPVPEEQLRELGLMVVRP train_WT_idx004510 train +dihydrofolate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MRTEYCGQLRLSHVGQQVTLCGWVNRRRDLGSLIFIDMRDREGIVQVFFDPDRADALKLASELRNEFCIQVTGTVRARDEKNINRDMATGEIEVLASSLTIINRADVLPLDSNHVNTEEARLKYRYLDLRRPEMAQRLKTRAKITSLVRRFMDDHGFLDIETPMLTKATPEGARDYLVPSRVHKGKFYALPQSPQLFKQLLMMSGFDRYYQIVKCFRDEDLRADRQPEFTQIDVETSFMTAPQVREVMEALVRHLWLEVKGVDLGDFPVMTFAEAERRYGSDKPDLRNPMELTDVADLLKSVEFAVFAGPANDPKGRVAALRVPGGASLTRKQIDEYGNFVKIYGAKGLAYIKVNERAKGLEGINSPVAKFLNAEIIEDILDRTAAQDGDMIFFGADNKKIVADAMGALRLKVGKDLGLTDESKWAPLWVIDFPMFEDDGEGGLTAMHHPFTSPKDMTAAELKAAPENAVANAYDMVINGYEVGGGSVRIHNGDMQQTVFGILGINEEEQREKFGFLLDALKYGTPPHAGLAFGLDRLTMLLTGTDNIRDVIAFPKTTAAACLMTEAPSFANPTALAELSIQVVKKAENN train_WT_idx004511 train +dihydrofolate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MEFSEWYSDILEKAEIYDVRYPIKGCGVYLPYGFKIRRYTFEIIRNLLDESGHDEALFPMLIPEDLLAKEAEHIKGFEDEVYWVTHGGKTQLDVKLALRPTSETPIYYMMKLWVKVHTDLPIKIYQIVNTFRYETKHTRPLIRLREIMTFKEAHTAHSTKEEAENQVKEAISIYKKFFDTLGIPYLISKRPEWDKFPGAEYTMAFDTIFPDGRTMQIATVHNLGQNFSKTFEIIFETPTGDKDYAYQTCYGISDRVIASIIAIHGDEKGLILPPIVAPIQVVIVPLIFKGKEDIVMEKAKEIYEKLKGKFRVHIDDRDIRPGRKFNDWEIKGVPLRIEVGPKDIENKKITLFRRDTMEKFQVDETQLMEVVEKTLNNIMENIKNRAWEKFENFITILEDINPDEIKNILSEKRGVILVPFKEEIYNEELEEKVEATILGETEYKGNKYIAIAKTY train_WT_idx004512 train +dihydrofolate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MQKPIKKDPNRYHGEKMTEFSEWFHNILEEAEIIDQRYPVKGMHVWMPHGFMIRKNTLKILRRILDRDHEEVLFPLLVPEDELAKEAIHVKGFEDEVYWVTHGGLSKLQRKLALRPTSETVMYPMFALWVRSHTDLPMRFYQVVNTFRYETKHTRPLIRVREITTFKEAHTIHATASEAEEQVERAVEIYKEFFNSLGIPYLITRRPPWDKFPGSEYTVAFDTLMPDGKTLQIGTVHNLGQTFARTFEIKFETPEGDHEYVHQTCYGLSDRVIASVIAIHGDESGLCLPPDVAAHQVVIVPIIFKKAAEEVMEACRELRSRLEAAGFRVHLDDRDIRAGRKYYEWEMRGVPLRVEIGPRDLEKGAAVISRRDTGEKVTADLQGIEETLRELMKDILENLRTRAWERMESEIREAETLEEASRIVDEKRGIISFMWCGEEECGMDVEEKVRVDILGIQEEGSGTCINCGREAPTGLTLPEHIS train_WT_idx004513 train +dihydrofolate N[C@@H](CS)C(=O)O MRLSRFFLPILKENPKEAEIVSHRLMLRAGMLRQEAAGIYAWLPLGHRVLKKIEQIVREEQNRAGAIELLMPTLQLADLWRESGRYDAYGPEMLRIADRHKRELLYGPTNEEMITEIFRAYIKSYKSLPLNLYHIQWKFRDEQRPRFGVMRGREFLMKDAYSFDVDEAGARKSYNKMFVAYLRTFARMGLKAIPMRAETGPIGGDLSHEFIVLAETGESGVYIDRDVLNLPVPDENVDYDGDLTPIIKQWTSVYAATEDVHEPARYESEVPEANRLNTRGIEVGQIFYFGTKYSDSMKANVTGPDGTDAPIHGGSYGVGVSRLLGAIIEACHDDNGIIWPEAVAPFRVTILNLKQGDAATDAACDQLYRELSAKGVDVLYDDTDQRAGAKFATADLIGIPWQIHVGPRGLAEGKVELKRRSDGARENLALADVVARLT train_WT_idx004516 train +dihydrofolate N[C@@H](CS)C(=O)O MRWSRYFLYTEKEEPKEAEAPSHRLLLKAGFIKQVSAGIYELLPPAYKVLKKVESIIRKEMDRSGAQELLLTVLNPKELWEETGRWETYGEELFKLKDRNGREYCLGPTHEEEITDLVRRVVRSYRQLPVILYQIQVKFRDEKRPRFGLIRAREFIMKDAYSFDTDDMSAMISYEAMKFAYQRIFNKLRLNVIMAEADVGQIGGKMSHEFIAFTDYGEAKVAYCENCGYAANAEIVPLPKPEEEKEEEKPMEKVHTPNVHTIEELSKFLDVHPSKIMKAVLYIVNEKEPVLVLIRGDREIDENKLEKVLGTDNFRLATDEEVQELLGTKKGFIGIFNLPENIKVLWDNSLYGVKNLVVALNEPDWHYINVNPGRDFQYGEFVDVAEVREGDPCPKCGSPLKVRRGLELGHIFLLGTRYSEPMKAYFTDRDGKEKPIIMGCYGIGVSRILAALVEQYHDDKGIKWPTPVAPFELDIILLNTKDEEMKNVAEKLYLEAEEKGIDVIFDDREESPGFKFADADLVGFPYRIVVGKKVKEGKVEVQSRHTGEKWDVEIEKAIDFVKEKIEEDKK train_WT_idx004517 train +dihydrofolate O=C(O)[C@@H]1CCCN1 MTKDGGKKDNQGQDKKAQQYGVTPQSVDFNDWYNEVVKKADLADNSPVAGAMVVRPYGSALWENIQRWLDDRFKASGHESLIFPTLIPMNFIMKEADHVEGFAPELFTVNKIGTEELAEPYVMRPTSETIIGHMWSGWLNSYRDLPFLHYQWGSVFRAELRTKAFLRTSEFFWHEGHTAHADEAEARAEVRQQLDLYHEFCRDVLALPVVRGEKTASERFAGAVATYSIEGMMRDGKALQSGTSHYLGQNFSRAFDVKYQTREQKEEFAHTTSWAISSRIIGAIIMTHGDDSGLMMPPRIAPIQVVVIPVGRKDNFDQMVQEGEKLAAELRAQGLRVKVDGRDGVTNGFKYNDWELKGVPVRIELGPRDLESGVLVVKNRHSEDKETLPRAEAVSGMSARLDTIHDFLMKRATDFLLANTAEVDSYDAFQREIEAGHWVRAYHCGEPACEKSIKEDTKATARNVPFDDAEFFAERGEGQCVKCGQPSAYGKRVLFGRQY train_WT_idx004518 train +folate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MTKDGGKKDNQGQDKKAQQYGVTPQSVDFNDWYNEVVKKADLADNSPVAGAMVVRPYGSALWENIQRWLDDRFKASGHESLIFPTLIPMNFIMKEADHVEGFAPELFTVNKIGTEELAEPYVMRPTSETIIGHMWSGWLNSYRDLPFLHYQWGSVFRAELRTKAFLRTSEFFWHEGHTAHADEAEARAEVRQQLDLYHEFCRDVLALPVVRGEKTASERFAGAVATYSIEGMMRDGKALQSGTSHYLGQNFSRAFDVKYQTREQKEEFAHTTSWAISSRIIGAIIMTHGDDSGLMMPPRIAPIQVVVIPVGRKDNFDQMVQEGEKLAAELRAQGLRVKVDGRDGVTNGFKYNDWELKGVPVRIELGPRDLESGVLVVKNRHSEDKETLPRAEAVSGMSARLDTIHDFLMKRATDFLLANTAEVDSYDAFQREIEAGHWVRAYHCGEPACEKSIKEDTKATARNVPFDDAEFFAERGEGQCVKCGQPSAYGKRVLFGRQY train_WT_idx004519 train +nadph O=C(O)[C@@H]1CCCN1 MAKKDQEFVKDITNMDEDFPQWYTDVITKTDLVDYSPVKGFMVIKPYGYAIWENIQAFLDRRFKETGHQNCYFPLLIPESLLNKEKEHVEGFAPEVAWVTHGGSEKLAERLCVRPTSETIICSMYSKWLTSYRELPYLYNQWCSVVRWEKSTRPFLRTSEFLWQEGHTLHETAEEAQAETLQMLAIYKEMAEDLLAIPVVDGRKSDRERFAGAAATYTIEALMHDGKALQSGTSHNLAQHFTKAFDITFQGRTGELEYPHHTSWGASTRLIGGIIMVHGDNRGLVLPPRVAPTQVVIIPIAQNKEGVLDKAYEIKKELEAKGIRVTLDDDTNYSPGWKFNQYEMKGVPLRLEIGPRDIENNVAMIARRDTLSKDSYSLDNIGDTVKNLLDTVHTDMLERARAHRDSKTFTFKDYEEFKRKMIETPGFAKGMWCGEEECEAKIKEDTGVTIRCIPFVQENLGETCQFCGKPAKHMVYLAKAY train_WT_idx004520 train +riboflavin-5-phosphate O=C(O)[C@@H]1CCCN1 MSDFIASKEDDYSKWYLDIVQKAKLADYSPVKGCMVIMPYGYSIWSKIQSILDKKFKETGHENAYFPMLIPYSFLEREKDHIDGFSPEFAIIKDAGGESLAEPLVLRPTSETIIWNMYSKWIKSYRDLPLKINQWANVVRWEKRTRPFLRTTEFLWQEGHTAHATEEEALEETLLILDVYKRFIEDYLAIPVFCGKKSEKEKFAGAVSTYSIEALMQDKKALQAATSHYLGLNFAKAFDVKFQDKDGKMRHVFASSWGVSTRLIGALIMVHSDEKGLVLPPRIAPIEIIVIPIFKKEDEINKKILDYSDCVVDALKKAEFRVEIDKDVRSSPGFRFSSAEFKGIPIRLEVGINDVLLNSVTISRRDKDRKFKYQISLDSLISKVKVELDLMQKDLFQRALNFRILNTKEIFRSSKDSYETFKAYVNDYSGFVLSCWCGSLNCENIIKNETKATIRCIPDDFKARDLTGMTCIYCSSKAKYFVLFAKSY train_WT_idx004522 train +nadph N[C@@H](CS)C(=O)O MNQPAIKHALNVKRADDFAQWYQAVIAEAELAEESGVRGCMVIKPWGYGIWERIQKLMDAEIKEAGVENCYFPLFIPLSYFTKEAEHVEGFAKEMAVVTHHRLISDGKGGLTPDPEAKLEEPLVVRPTSETVIGAAMSRWIQSWRDLPLLTNQWANVVRWEMRTRMFLRTSEFLWQEGHTAHVDEADAMKETLRALEMYRAFAEGPLAMPVIAGPKPENERFPGAVETFSIEAMMQDGKALQAGTSHYLGTTFAKAAGIQYQNKEGQQALAHTTSWGVSTRLIGGVIMTHGDDDGLRVPPQVAPQQIVILPMLRDNEGDDALLAYCEEIRASLVKLSVFGERIRVLLDKRPGKATQKRWAWVKKGMPLILEIGGRDAEGGLVSVLRRDRLWRQDAKPNFVGQAKDDFLASAATELESIQAALYDEARARRDAQIVRDVTDLEGLKGYFAEGNKYPGWVEMGWAKPTGEALDKVVEQLKALKLTIRNTPMDAEKPVGACPFTGEPAVEKILIARSY train_WT_idx004523 train +riboflavin-5-phosphate N[C@@H](CS)C(=O)O MLKYRTLSRSCHIFHPKSLSNNTLKSETTQELLQTVGFVRRSQVGLFQWLPLGLRSLNKVSNAIRNRMDSDGGAIEVSLSAISSKALWQATDRWNNSELFKLKDSKGKQYCLTATCEEDITDLMKNYIASYKDMPITIYQMTRKYRDEIRPRGGILRGREFLMKDAYSFASNEEDAFASFQKLDDTYNKIFKDLKIPFVSAWADSGDIGGEFSKEFHLIHESGEDTLMSCKHCGDISTLDMSQSYPEKDGQYSGDVDCKYALTKDHSTLICFYYPKDRQLNWNLALNAMDKDIDLTLRNKPNDHVLQVYEKDNEDIMFSKILRVMDCRLNSKSNFPDFPLKKYLKNNFGQISDVSIVDAQENEICGKCEEGRLEPLKSIEVGHIFLLGNKYSKPLNVKFVDKENKNETFVHMGCYGIGVSRLVGAIAELGRDSNGFRWPAIMAPYKVSICTGPNNPENSQRLQDVKSELLNDPTMQNLQNDILDQFNEKLGIGARIKLSHAMGIPLCVIVGSKSWPNVEIEVRGIRWGEKDLWRKQFEKRCSELQWKCTKNEHGIEKHTVPIQHLAEVIGVLLKDM train_WT_idx004524 train +7,8-dihydrobiopterin N[C@@H](CS)C(=O)O MPVSEAFAKLCVNEKPPAESAVAVKSLVFKPKTPKSATPVPIVVVALQSTTTPSALIANATSSKDPRLARDDLVKQAFQSESARAFILGDLANATSNFHLLIDHELGTVDGDTILQLNDSTYMKKSDMMKFLNNFEDSQKVVDFSQEVSKETATEGKKQQKKQQPSKAGTAAAAAAAALEDAKLIGITVDKALDFPGWYQQILTKGEMLDYYDVSGCYILRPPSYAIWENIQKWFDDKIKAIGVQNAYFPMFVSSRVLEKEKDHVEGFAPEVAWVTRAGSSELEEPIAIRPTSETVMYPYYAKWVQSYRDLPLKLNQWNSVVRWEFKHPQPFLRTREFLWQEGHTAHLTAKDAEEEVLQILDFYAGVYEELLAVPVVKGRKTEKEKFAGGDFTTTCEGYIPQTGRGIQGATSHHLGQNFSKMFNLSVENPLGSDHPKIFAYQNSWGLSTRVIGVMVMIHSDNKGLVIPPRVSQFQSVVIPVGITKKTSEEQRKHIHETARSVESRLKKVGIRAFGDYNDNYTPGWKFSQYELKGIPIRIELGPKDIEKNQVVVVRRNDSKKYVVSFDELEARIPEILEEMQGDLFKKAKELFDTHRVIVNEWSGFVPALNKKNVILAPWCGVMECEEDIKESSAKKDDGEEFEEDDKAPSMGAKSLCIPFDQPVLNEGQKCIKCERIAVNYCMFGRSY train_WT_idx004525 train +biopterin C[C@H](N)C(=O)O MRTSQYLLSTLKETPADAEVISHQLMLRAGMIRKLASGLYTWLPTGVRVLKKVENIVREEMNNAGAIEVSMPVVQPADLWQESGRWEQYGPELLRFVDRGERPFVLGPTHEEVITDLIRNELSSYKQLPLNFYQIQTKFRDEVRPRFGVMRSREFLMKDAYSFHTSQESLQETYDAMYAAYSKIFSRMGLDFRAVQADTGSIGGSASHEFQVLAQSGEDDVVFSDTSDYAANIELAEAIAPKEPRAAATQEMTLVDTPNAKTIAELVEQFNLPIEKTVKTLLVKAVEGSSFPQVALLVRGDHELNEVKAEKLPQVASPLTFATEEEIRAVVKAGPGSLGPVNMPIPVVIDRTVAAMSDFAAGANIDGKHYFGINWDRDVATPEVADIRNVVAGDPSPDGQGRLLIKRGIEVGHIFQLGTKYSEALKASVQGEDGRNQILTMGCYGIGVTRVVAAAIEQNYDERGIVWPDAIAPFQVAILPMNMHKSFRVQELAEKLYSELRAQGIEVLLDDRKERPGVMFADMELIGIPHTIVLGDRNLDNDDIEYKYRRNGEKQLIKTGDIVEYLVKQIKG train_WT_idx004526 train +biopterin O=C(O)[C@@H]1CCCN1 MQKPIKKDPNRYHGEKMTEFSEWFHNILEEAEIIDQRYPVKGMHVWMPHGFMIRKNTLKILRRILDRDHEEVLFPLLVPEDELAKEAIHVKGFEDEVYWVTHGGLSKLQRKLALRPTSETVMYPMFALWVRSHTDLPMRFYQVVNTFRYETKHTRPLIRVREITTFKEAHTIHATASEAEEQVERAVEIYKEFFNSLGIPYLITRRPPWDKFPGSEYTVAFDTLMPDGKTLQIGTVHNLGQTFARTFEIKFETPEGDHEYVHQTCYGLSDRVIASVIAIHGDESGLCLPPDVAAHQVVIVPIIFKKAAEEVMEACRELRSRLEAAGFRVHLDDRDIRAGRKYYEWEMRGVPLRVEIGPRDLEKGAAVISRRDTGEKVTADLQGIEETLRELMKDILENLRTRAWERMESEIREAETLEEASRIVDEKRGIISFMWCGEEECGMDVEEKVRVDILGIQEEGSGTCINCGREAPTGLTLPEHIS train_WT_idx004527 train +biopterin N[C@@H](CS)C(=O)O MLKIFNTLTRQKEEFKPIHAGEVGMYVCGITVYDLCHIGHGRTFVAFDVVARYLRFLGYKLKYVRNITDIDDKIIKRANENGESFVALVDRMIAEMHKDFDALNILRPDMEPRATHHIAEIIELTEQLIAKGHAYVADNGDVMFDVPTDPTYGVLSRQDLDQLQAGARVDVVDDKRNPMDFVLWKMSKEGEPSWPSPWGAGRPGWHIECSAMNCKQLGNHFDIHGGGSDLMFPHHENEIAQSTCAHDGQYVNYWMHSGMVMVDREKMSKSLGNFFTVRDVLKYYDAETVRYFLMSGHYRSQLNYSEENLKQARAALERLYTALRGTDKTVAPAGGEAFEARFIEAMDDDFNTPEAYSVLFDMAREVNRLKAEDMAAANAMASHLRKLSAVLGLLEQEPEAFLQSGAQADDSEVAEIEALIQQRLDARKAKDWAAADAARDRLNEMGIVLEDGPQGTTWRRK train_WT_idx004529 train +folate N[C@@H](CS)C(=O)O MLKIFNTLTRQKEEFKPIHAGEVGMYVCGITVYDLCHIGHGRTFVAFDVVARYLRFLGYKLKYVRNITDIDDKIIKRANENGESFVAMVDRMIAEMHKDFDALNILRPDMEPRATHHIAEIIELTEQLIAKGHAYVADNGDVMFDVPTDPTYGVLSRQDLDQLQAGARVDVVDDKRNPMDFVLWKMSKEGEPSWPSPWGAGRPGWHIECSAMNCKQLGNHFDIHGGGSDLMFPHHENEIAQSTCAHDGQYVNYWMHSGMVMVDREKMSKSLGNFFTVRDVLKYYDAETVRYFLMSGHYRSQLNYSEENLKQARAALERLYTALRGTDKTVAPAGGEAFEARFIEAMDDDFNTPEAYSVLFDMAREVNRLKAEDMAAANAMASHLRKLSAVLGLLEQEPEAFLQSGAQADDSEVAEIEALIQQRLDARKAKDWAAADAARDRLNEMGIVLEDGPQGTTWRRK train_WT_idx004530 train +tetrahydrobiopterin N[C@@H](CCC(=O)O)C(=O)O MPSTLTINGKAPIVAYAELIAARIVNALAPNSIAIKLVDDKKAPAAKLDDATEDVFNKITSKFAAIFDNGDKEQVAKWVNLAQKELVIKNFAKLSQSLETLDSQLNLRTFILGGLKYSAADVACWGALRSNGMCGSIIKNKVDVNVSRWYTLLEMDPIFGEAHDFLSKSLLELKKSANVGKKKETHKANFEIDLPDAKMGEVVTRFPPEPSGYLHIGHAKAALLNQYFAQAYKGKLIIRFDDTNPSKEKEEFQDSILEDLDLLGIKGDRITYSSDYFQEMYDYCVQMIKDGKAYCDDTPTEKMREERMDGVASARRDRSVEENLRIFTEEMKNGTEEGLKNCVRAKIDYKALNKTLRDPVIYRCNLTPHHRTGSTWKIYPTYDFCVPIVDAIEGVTHALRTIEYRDRNAQYDWMLQALRLRKVHIWDFARINFVRTLLSKRKLQWMVDKDLVGNWDDPRFPTVRGVRRRGMTVEGLRNFVLSQGPSRNVINLEWNLIWAFNKKVIDPIAPRHTAIVNPVKIHLEGSEAPQEPKIEMKPKHKKNPAVGEKKVIYYKDIVVDKDDADVINVDEEVTLMDWGNVIITKKNDDGSMVAKLNLEGDFKKTKHKLTWLADTKDVVPVDLVDFDHLITKDRLEEDESFEDFLTPQTEFHTDAIADLNVKDMKIGDIIQFERKGYYRLDALPKDGKPYVFFTIPDGKSVNKYGAKK train_WT_idx004531 train +nadh O=P([O-])([O-])OP(=O)([O-])[O-] MPSTLTINGKAPIVAYAELIAARIVNALAPNSIAIKLVDDKKAPAAKLDDATEDVFNKITSKFAAIFDNGDKEQVAKWVNLAQKELVIKNFAKLSQSLETLDSQLNLRTFILGGLKYSAADVACWGALRSNGMCGSIIKNKVDVNVSRWYTLLEMDPIFGEAHDFLSKSLLELKKSANVGKKKETHKANFEIDLPDAKMGEVVTRFPPEPSGYLHIGHAKAALLNQYFAQAYKGKLIIRFDDTNPSKEKEEFQDSILEDLDLLGIKGDRITYSSDYFQEMYDYCVQMIKDGKAYCDDTPTEKMREERMDGVASARRDRSVEENLRIFTEEMKNGTEEGLKNCVRAKIDYKALNKTLRDPVIYRCNLTPHHRTGSTWKIYPTYDFCVPIVDAIEGVTHALRTIEYRDRNAQYDWMLQALRLRKVHIWDFARINFVRTLLSKRKLQWMVDKDLVGNWDDPRFPTVRGVRRRGMTVEGLRNFVLSQGPSRNVINLEWNLIWAFNKKVIDPIAPRHTAIVNPVKIHLEGSEAPQEPKIEMKPKHKKNPAVGEKKVIYYKDIVVDKDDADVINVDEEVTLMDWGNVIITKKNDDGSMVAKLNLEGDFKKTKHKLTWLADTKDVVPVDLVDFDHLITKDRLEEDESFEDFLTPQTEFHTDAIADLNVKDMKIGDIIQFERKGYYRLDALPKDGKPYVFFTIPDGKSVNKYGAKK train_WT_idx004532 train +nadh O=P([O-])([O-])OP(=O)([O-])[O-] MIMLRIPTRSYCSPSKLIKGVGLSPLKKSLLSKKIKEDIHPSLPVRTRFAPSPTGFLHLGSLRTALYNYLLARNTNGQFLLRLEDTDQKRLIEGAEENIYEILKWCNINYDETPIKQSERKLIYDKYVKILLSSGKAYRCFCSKERLNDLRHSAMELKPPSMASYDRCCAHLGEEEIKSKLAQGIPFTVRFKSPERYPTFTDLLHGQINLQPQVNFNDKRYDDLILVKSDKLPTYHLANVVDDHLMGITHVIRGEEWLPSTPKHIALYNAFGWACPKFIHIPLLTTVGDKKLSKRKGDMSISDLKRQGVLPEALINFCALFGWSPPRDLASKKHECFSMEELETIFNLNGLTKGNAKVDDKKLWFFNKHFLQKRILNPSTLRELVDDIMPSLESIYNTSTISREKVAKILLNCGGSLSRINDFHDEFYYFFEKPKYNDNDAVTKFLSKNESRHIAHLLKKLGQFQEGTDAQEVESMVETMYYENGFSRKVTYQAMRFALAGCHPGAKIAAMIDILGIKESNKRLSEGLQFLQREKK train_WT_idx004533 train +nadh N[C@@H](CCC(=O)O)C(=O)O MKIKTRFAPSPTGYLHVGGARTALYSWLFARNHGGEFVLRIEDTDLERSTPEAIEAIMDGMNWLSLEWDEGPYYQTKRFDRYNAVIDQMLEEGTAYKCYCSKERLEALREEQMAKGEKPRYDGRCRHSHEHHADDEPCVVRFANPQEGSVVFDDQIRGPIEFSNQELDDLIIRRTDGSPTYNFCVVVDDWDMEITHVIRGEDHINNTPRQINILKALKAPVPVYAHVSMINGDDGKKLSKRHGAVSVMQYRDDGYLPEALLNYLVRLGWSHGDQEIFTREEMIKYFTLNAVSKSASAFNTDKLLWLNHHYINALPPEYVATHLQWHIEQENIDTRNGPQLADLVKLLGERCKTLKEMAQSCRYFYEDFAEFDADAAKKHLRPVARQPLEVVRDKLAAITDWTAENVHHAIQATADELEVGMGKVGMPLRVAVTGAGQSPALDVTVHAIGKTRSIERINKALDFIAERENQQ train_WT_idx004534 train +nadph Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MKIKTRFAPSPTGYLHVGGARTALYSWLFARNHGGEFVLRIEDTDLERSTPEAIEAIMDGMNWLSLEWDEGPYYQTKRFDRYNAVIDQMLEEGTAYKCYCSKERLEALREEQMAKGEKPRYDGRCRHSHEHHADDEPCVVRFANPQEGSVVFDDQIRGPIEFSNQELDDLIIRRTDGSPTYNFCVVVDDWDMEITHVIRGEDHINNTPRQINILKALKAPVPVYAHVSMINGDDGKKLSKRHGAVSVMQYRDDGYLPEALLNYLVRLGWSHGDQEIFTREEMIKYFTLNAVSKSASAFNTDKLLWLNHHYINALPPEYVATHLQWHIEQENIDTRNGPQLADLVKLLGERCKTLKEMAQSCRYFYEDFAEFDADAAKKHLRPVARQPLEVVRDKLAAITDWTAENVHHAIQATADELEVGMGKVGMPLRVAVTGAGQSPALDVTVHAIGKTRSIERINKALDFIAERENQQ train_WT_idx004535 train +1-pyrroline-2-carboxylate N=C(N)NCCC[C@H](N)C(=O)O MDGLVAQCSARLLQQEKEIKSLTAEIDRLKNCGHLEDSPSLDQLREENLKLKYRLNILQRSLQAEKRRRPTKNMININSRLQDVFGCAIKAAYPDLDNPPLVVTPSQQPKFGDYQCNSAMGISQMLKAKEQKVNPRGIAENITKHLPNNEYIDRVEIAGPGFINVHLRKDFVSEQLTNLLVNGIQLPALGENKKVIVDFSSPNIAKEMHVGHLRSTIIGESMSRLFEFAGYDVLRLNHVGDWGTQFGMLIAHLQDQFPDYLTVSPPIGDLQAFYKESKKRFDTEEEFKKRAYQCVVSLQSKDPDFIKAWNLICDVSRAEFNKIYDALDITLIERGESFYQDRMKDIVKEFEDKGYVQVDDGRKIVFVPGCSIPLTIVKSDGGFTYDTSDLAAIKQRLFEEKANKIIYVVDNGQAVHFQTIFAAAQMIGWYDPKVTQVTHVGFGVVLGEDKKKFKTRSGETVRLVDLLGEGLKRSMDKLKEKERDKVLTEEELTAAQTSIAYGCIKYADLSHNRLNDYIFSFDKMLDDRGNTAAYLLYAFTRIRSIARLANVDEEMLQKAARETKIVLDHEKEWKLGRCILRFPEILQKMLDDLFLHTLCDYIYELATTFTEFYDSCYCVEKDRQTGKVLKVNMWRMLLCEAVAAVMAKGFDILGIKPVQRM train_WT_idx004536 train +1-pyrroline-2-carboxylate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MDGLVAQCSARLLQQEKEIKSLTAEIDRLKNCGHLEDSPSLDQLREENLKLKYRLNILQRSLQAEKRRRPTKNMININSRLQDVFGCAIKAAYPDLDNPPLVVTPSQQPKFGDYQCNSAMGISQMLKAKEQKVNPRGIAENITKHLPNNEYIDRVEIAGPGFINVHLRKDFVSEQLTNLLVNGIQLPALGENKKVIVDFSSPNIAKEMHVGHLRSTIIGESMSRLFEFAGYDVLRLNHVGDWGTQFGMLIAHLQDQFPDYLTVSPPIGDLQAFYKESKKRFDTEEEFKKRAYQCVVSLQSKDPDFIKAWNLICDVSRAEFNKIYDALDITLIERGESFYQDRMKDIVKEFEDKGYVQVDDGRKIVFVPGCSIPLTIVKSDGGFTYDTSDLAAIKQRLFEEKANKIIYVVDNGQAVHFQTIFAAAQMIGWYDPKVTQVTHVGFGVVLGEDKKKFKTRSGETVRLVDLLGEGLKRSMDKLKEKERDKVLTEEELTAAQTSIAYGCIKYADLSHNRLNDYIFSFDKMLDDRGNTAAYLLYAFTRIRSIARLANVDEEMLQKAARETKIVLDHEKEWKLGRCILRFPEILQKMLDDLFLHTLCDYIYELATTFTEFYDSCYCVEKDRQTGKVLKVNMWRMLLCEAVAAVMAKGFDILGIKPVQRM train_WT_idx004537 train +1-pyrroline-2-carboxylate N=C(N)NCCC[C@H](N)C(=O)O MDVLVSECSARLLQQEEEIKSLTAEIDRLKNCGCLGASPNLEQLQEENLKLKYRLNILRKSLQAERNKPTKNMINIISRLQEVFGHAIKAAYPDLENPPLLVTPSQQAKFGDYQCNSAMGISQMLKTKEQKVNPREIAENITKHLPDNECIEKVEIAGPGFINVHLRKDFVSEQLTSLLVNGVQLPALGENKKVIVDFSSPNIAKEMHVGHLRSTIIGESISRLFEFAGYDVLRLNHVGDWGTQFGMLIAHLQDKFPDYLTVSPPIGDLQVFYKESKKRFDTEEEFKKRAYQCVVLLQGKNPDITKAWKLICDVSRQELNKIYDALDVSLIERGESFYQDRMNDIVKEFEDRGFVQVDDGRKIVFVPGCSIPLTIVKSDGGYTYDTSDLAAIKQRLFEEKADMIIYVVDNGQSVHFQTIFAAAQMIGWYDPKVTRVFHAGFGVVLGEDKKKFKTRSGETVRLMDLLGEGLKRSMDKLKEKERDKVLTAEELNAAQTSVAYGCIKYADLSHNRLNDYIFSFDKMLDDRGNTAAYLLYAFTRIRSIARLANIDEEMLQKAARETKILLDHEKEWKLGRCILRFPEILQKILDDLFLHTLCDYIYELATAFTEFYDSCYCVEKDRQTGKILKVNMWRMLLCEAVAAVMAKGFDILGIKPVQRM train_WT_idx004538 train +nadph N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MTKPIVFSGAQPSGELTIGNYMGALRQWVNMQDDYHCIYCIVDQHAITVRQDAQKLRKATLDTLALYLACGIDPEKSTIFVQSHVPEHAQLGWALNCYTYFGELSRMTQFKDKSARYAENINAGLFDYPVLMAADILLYQTNLVPVGEDQKQHLELSRDIAQRFNALYGEIFKVPEPFIPKSGARVMSLLEPTKKMSKSDDNRNNVIGLLEDPKSVVKKIKRAVTDSDEPPVVRYDVQNKAGVSNLLDILSAVTGQSIPELEKQFEGKMYGHLKGEVADAVSGMLTELQERYHRFRNDEAFLQQVMKDGAEKASAHASRTLKAVYEAIGFVAKP train_WT_idx004539 train +nadph Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MTKPIVFSGAQPSGELTIGNYMGALRQWVNMQDDYHCIYCIVDQHAITVRQDAQKLRKATLDTLALYLACGIDPEKSTIFVQSHVPEHAQLGWALNCYTYFGELSRMTQFKDKSARYAENINAGLFDYPVLMAADILLYQTNLVPVGEDQKQHLELSRDIAQRFNALYGEIFKVPEPFIPKSGARVMSLLEPTKKMSKSDDNRNNVIGLLEDPKSVVKKIKRAVTDSDEPPVVRYDVQNKAGVSNLLDILSAVTGQSIPELEKQFEGKMYGHLKGEVADAVSGMLTELQERYHRFRNDEAFLQQVMKDGAEKASAHASRTLKAVYEAIGFVAKP train_WT_idx004540 train +1-pyrroline-2-carboxylate N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MKQTIFSGIQPSGSVTLGNYIGAMKQFVELQHDYNSYFCIVDQHAITVPQDRLELRKNIRNLAALYLAVGLDPEKATLFIQSEVPAHAQAGWMMQCVAYIGELERMTQFKDKSKGNEAVVSGLLTYPPLMAADILLYGTDLVPVGEDQKQHLELTRNLAERFNKKYNDIFTIPEVKIPKVGARIMSLNDPLKKMSKSDPNQKAYITLLDEPKQLEKKIKSAVTDSEGIVKFDKENKPGVSNLLTIYSILGNTTIEELEAKYEGKGYGEFKGDLAEVVVNALKPIQDRYYELIESEELDRILDEGAERANRTANKMLKKMENAMGLGRKRR train_WT_idx004541 train +nadph N[C@@H](Cc1cnc[nH]1)C(=O)O MAKNIQAIRGMNDYLPGETAIWQRIEGTLKNVLGSYGYSEIRLPIVEQTPLFKRAIGEVTDVVEKEMYTFEDRNGDSLTLRPEGTAGCVRAGIEHGLLYNQEQRLWYIGPMFRHERPQKGRYRQFHQLGCEVFGLQGPDIDAELIMLTARWWRALGISEHVTLELNSIGSLEARANYRDALVAFLEQHKEKLDEDCKRRMYTNPLRVLDSKNPEVQALLNDAPALGDYLDEESREHFAGLCKLLESAGIAYTVNQRLVRGLDYYNRTVFEWVTNSLGSQGTVCAGGRYDGLVEQLGGRATPAVGFAMGLERLVLLVQAVNPEFKADPVVDIYLVASGADTQSAAMALAERLRDELPGVKLMTNHGGGNFKKQFARADKWGARVAVVLGESEVANGTAVVKDLRSGEQTAVAQDSVAAHLRTLLG train_WT_idx004542 train +1-pyrroline-2-carboxylate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MAKNIQAIRGMNDYLPGETAIWQRIEGTLKNVLGSYGYSEIRLPIVEQTPLFKRAIGEVTDVVEKEMYTFEDRNGDSLTLRPEGTAGCVRAGIEHGLLYNQEQRLWYIGPMFRHERPQKGRYRQFHQLGCEVFGLQGPDIDAELIMLTARWWRALGISEHVTLELNSIGSLEARANYRDALVAFLEQHKEKLDEDCKRRMYTNPLRVLDSKNPEVQALLNDAPALGDYLDEESREHFAGLCKLLESAGIAYTVNQRLVRGLDYYNRTVFEWVTNSLGSQGTVCAGGRYDGLVEQLGGRATPAVGFAMGLERLVLLVQAVNPEFKADPVVDIYLVASGADTQSAAMALAERLRDELPGVKLMTNHGGGNFKKQFARADKWGARVAVVLGESEVANGTAVVKDLRSGEQTAVAQDSVAAHLRTLLG train_WT_idx004543 train +1-pyrroline-2-carboxylate O=P([O-])([O-])OP(=O)([O-])[O-] MDKKPLDVLISATGLWMSRTGTLHKIKHHEVSRSKIYIEMACGDHLVVNNSRSCRTARAFRHHKYRKTCKRCRVSDEDINNFLTRSTESKNSVKVRVVSAPKVKKAMPKSVSRAPKPLENSVSAKASTNTSRSVPSPAKSTPNSSVPASAPAPSLTRSQLDRVEALLSPEDKISLNMAKPFRELEPELVTRRKNDFQRLYTNDREDYLGKLERDITKFFVDRGFLEIKSPILIPAEYVERMGINNDTELSKQIFRVDKNLCLRPMLAPTLYNYLRKLDRILPGPIKIFEVGPCYRKESDGKEHLEEFTMVNFCQMGSGCTRENLEALIKEFLDYLEIDFEIVGDSCMVYGDTLDIMHGDLELSSAVVGPVSLDREWGIDKPWIGAGFGLERLLKVMHGFKNIKRASRSESYYNGISTNL train_WT_idx004544 train +nadph Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MRFDIKKVLELAEKDFETAWRETRALIKDKHIDNKYPRLKPVYGKPHPVMETIERLRQAYLRMGFEEMINPVIVDEMEIYKQFGPEAMAVLDRCFYLAGLPRPDVGLGNEKVEIIKNLGIDIDEEKKERLREVLHLYKKGAIDGDDLVFEIAKALNVSNEMGLKVLETAFPEFKDLKPESTTLTLRSHMTSGWFITLSSLIKKRKLPLKLFSIDRCFRREQREDRSHLMSYHSASCVVVGEDVSVDDGKVVAEGLLAQFGFTKFKFKPDEKKSKYYTPETQTEVYAYHPKLGEWIEVATFGVYSPIALAKYNIDVPVMNLGLGVERLAMIIYGYEDVRAMVYPQFYEYRLSDRDIAGMIRVDKVPILDEFYNFANELIDICIANKDKESPCSVEVKREFNFNGERRVIKVEIFENEPNKKLLGPSVLNEVYVYDGNIYGIPPTFEGVKEQYIPILKKAKEEGVSTNIRYIDGIIYKLVAKIEEALVSNVDEFKFRVPIVRSLSDINLKIDELALKQIMGENKVIDVRGPVFLNAKVEIK train_WT_idx004545 train +nadh N[C@@H](COP(=O)(O)O)C(=O)O MRFDIKKVLELAEKDFETAWRETRALIKDKHIDNKYPRLKPVYGKPHPVMETIERLRQAYLRMGFEEMINPVIVDEMEIYKQFGPEAMAVLDRCFYLAGLPRPDVGLGNEKVEIIKNLGIDIDEEKKERLREVLHLYKKGAIDGDDLVFEIAKALNVSNEMGLKVLETAFPEFKDLKPESTTLTLRSHMTSGWFITLSSLIKKRKLPLKLFSIDRCFRREQREDRSHLMSYHSASCVVVGEDVSVDDGKVVAEGLLAQFGFTKFKFKPDEKKSKYYTPETQTEVYAYHPKLGEWIEVATFGVYSPIALAKYNIDVPVMNLGLGVERLAMIIYGYEDVRAMVYPQFYEYRLSDRDIAGMIRVDKVPILDEFYNFANELIDICIANKDKESPCSVEVKREFNFNGERRVIKVEIFENEPNKKLLGPSVLNEVYVYDGNIYGIPPTFEGVKEQYIPILKKAKEEGVSTNIRYIDGIIYKLVAKIEEALVSNVDEFKFRVPIVRSLSDINLKIDELALKQIMGENKVIDVRGPVFLNAKVEIK train_WT_idx004546 train +1-pyrroline-2-carboxylate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MPVITLPDGSQRHYDHAVSPMDVALDIGPGLAKACIAGRVNGELVDACDLIENDAQLSIITAKDEEGLEIIRHSCAHLLGHAIKQLWPHTKMAIGPVIDNGFYYDVDLDRTLTQEDVEALEKRMHELAEKNYDVIKKKVSWHEARETFANRGESYKVSILDENIAHDDKPGLYFHEEYVDMCRGPHVPNMRFCHHFKLMKTAGAYWRGDSNNKMLQRIYGTAWADKKALNAYLQRLEEAAKRDHRKIGKQLDLYHMQEEAPGMVFWHNDGWTIFRELEVFVRSKLKEYQYQEVKGPFMMDRVLWEKTGHWDNYKDAMFTTSSENREYCIKPMNCPGHVQIFNQGLKSYRDLPLRMAEFGSCHRNEPSGSLHGLMRVRGFTQDDAHIFCTEEQIRDEVNGCIRLVYDMYSTFGFEKIVVKLSTRPEKRIGSDEMWDRAEADLAVALEENNIPFEYQLGEGAFYGPKIEFTLYDCLDRAWQCGTVQLDFSLPSRLSASYVGEDNERKVPVMIHRAILGSMERFIGILTEEFAGFFPTWLAPVQVVIMNITDSQSEYVNELTQKLSNAGIRVKADLRNEKIGFKIREHTLRRVPYMLVCGDKEVESGKVAVRTRRGKDLGSMDVNEVIEKLQQEIRSRSLKQLEE train_WT_idx004547 train +1-pyrroline-2-carboxylate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MPVITLPDGSQRHYDHAVSPMDVALDIGPGLAKACIAGRVNGELVDACDLIENDAQLSIITAKDEEGLEIIRHSCAHLLGHAIKQLWPHTKMAIGPVIDNGFYYDVDLDRTLTQEDVEALEKRMHELAEKNYDVIKKKVSWHEARETFANRGESYKVSILDENIAHDDKPGLYFHEEYVDMCRGPHVPNMRFCHHFKLMKTAGAYWRGDSNNKMLQRIYGTAWADKKALNAYLQRLEEAAKRDHRKIGKQLDLYHMQEEAPGMVFWHNDGWTIFRELEVFVRSKLKEYQYQEVKGPFMMDRVLWEKTGHWDNYKDAMFTTSSENREYCIKPMNCPGHVQIFNQGLKSYRDLPLRMAEFGSCHRNEPSGSLHGLMRVRGFTQDDAHIFCTEEQIRDEVNGCIRLVYDMYSTFGFEKIVVKLSTRPEKRIGSDEMWDRAEADLAVALEENNIPFEYQLGEGAFYGPKIEFTLYDCLDRAWQCGTVQLDFSLPSRLSASYVGEDNERKVPVMIHRAILGSMERFIGILTEEFAGFFPTWLAPVQVVIMNITDSQSEYVNELTQKLSNAGIRVKADLRNEKIGFKIREHTLRRVPYMLVCGDKEVESGKIAVRTRRGKDLGSMDVNEVIEKLQQEIRSRSLKQLEE train_WT_idx004548 train +1-pyrroline-2-carboxylate CC(C)C[C@H](N)C(=O)O MASVWQRLGFYASLLKRQLNGGPDVIKWERRVIPGCTRSIYSATGKWTKEYTLQTRKDVEKWWHQRIKEQASKISEADKSKPKFYVLSMFPYPSGKLHMGHVRVYTISDTIARFQKMRGMQVINPMGWDAFGLPAENAAVERNLHPQSWTQSNIKHMRKQLDRLGLCFSWDREITTCLPDYYKWTQYLFIKLYEAGLAYQKEALVNWDPVDQTVLANEQVDEHGCSWRSGAKVEQKYLRQWFIKTTAYAKAMQDALADLPEWYGIKGMQAHWIGDCVGCHLDFTLKVHGQATGEKLTAYTATPEAIYGTSHVAISPSHRLLHGHSSLKEALRMALVPGKDCLTPVMAVNMLTQQEVPVVILAKADLEGSLDSKIGIPSTSSEDTILAQTLGLAYSEVIETLPDGTERLSSSAEFTGMTRQDAFLALTQKARGKRVGGDVTSDKLKDWLISRQRYWGTPIPIVHCPVCGPTPVPLEDLPVTLPNIASFTGKGGPPLAMASEWVNCSCPRCKGAAKRETDTMDTFVDSAWYYFRYTDPHNPHSPFNTAVADYWMPVDLYIGGKEHAVMHLFYARFFSHFCHDQKMVKHREPFHKLLAQGLIKGQTFRLPSGQYLQREEVDLTGSVPVHAKTKEKLEVTWEKMSKSKHNGVDPEEVVEQYGIDTIRLYILFAAPPEKDILWDVKTDALPGVLRWQQRLWTLTTRFIEARASGKSPQPQLLSNKEKAEARKLWEYKNSVISQVTTHFTEDFSLNSAISQLMGLSNALSQASQSVILHSPEFEDALCALMVMAAPLAPHVTSEIWAGLALVPRKLCAHYTWDASVLLQAWPAVDPEFLQQPEVVQMAVLINNKACGKIPVPQQVARDQDKVHEFVLQSELGVRLLQGRSIKKSFLSPRTALINFLVQD train_WT_idx004550 train +nadh O=P([O-])([O-])OP(=O)([O-])[O-] MASVWQRLGFYASLLKRQLNGGPDVIKWERRVIPGCTRSIYSATGKWTKEYTLQTRKDVEKWWHQRIKEQASKISEADKSKPKFYVLSMFPYPSGKLHMGHVRVYTISDTIARFQKMRGMQVINPMGWDAFGLPAENAAVERNLHPQSWTQSNIKHMRKQLDRLGLCFSWDREITTCLPDYYKWTQYLFIKLYEAGLAYQKEALVNWDPVDQTVLANEQVDEHGCSWRSGAKVEQKYLRQWFIKTTAYAKAMQDALADLPEWYGIKGMQAHWIGDCVGCHLDFTLKVHGQATGEKLTAYTATPEAIYGTSHVAISPSHRLLHGHSSLKEALRMALVPGKDCLTPVMAVNMLTQQEVPVVILAKADLEGSLDSKIGIPSTSSEDTILAQTLGLAYSEVIETLPDGTERLSSSAEFTGMTRQDAFLALTQKARGKRVGGDVTSDKLKDWLISRQRYWGTPIPIVHCPVCGPTPVPLEDLPVTLPNIASFTGKGGPPLAMASEWVNCSCPRCKGAAKRETDTMDTFVDSAWYYFRYTDPHNPHSPFNTAVADYWMPVDLYIGGKEHAVMHLFYARFFSHFCHDQKMVKHREPFHKLLAQGLIKGQTFRLPSGQYLQREEVDLTGSVPVHAKTKEKLEVTWEKMSKSKHNGVDPEEVVEQYGIDTIRLYILFAAPPEKDILWDVKTDALPGVLRWQQRLWTLTTRFIEARASGKSPQPQLLSNKEKAEARKLWEYKNSVISQVTTHFTEDFSLNSAISQLMGLSNALSQASQSVILHSPEFEDALCALMVMAAPLAPHVTSEIWAGLALVPRKLCAHYTWDASVLLQAWPAVDPEFLQQPEVVQMAVLINNKACGKIPVPQQVARDQDKVHEFVLQSELGVRLLQGRSIKKSFLSPRTALINFLVQD train_WT_idx004551 train +1-pyrroline-2-carboxylate C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O MTDYKATLNLPDTAFPMKAGLPQREPQILQRWNSIGLYGKLREIGKDRPKFVLHDGPPYANGTIHIGHALNKILKDMILRSKTLSGFDAPYVPGWDCHGLPIEHKVEVTYGKNLGADKTRELCRAYATEQIEGQKSEFIRLGVLGEWDNPYKTMNFKNEAGEIRALAEIVKGGFVFKGLKPVNWCFDCGSALAEAEVEYEDKKSSTIDVAFPIADDAKLAEAFGLASLAKPAAIVIWTTTPWTIPANQALNVHPEFTYALVDVGDRLLVLAEEMVESCLARYELQGSVIATATGSALELINFRHPFYDRLSPVYLADYVELGSGTGIVHCSPAYGVDDFVICKKYGMVNDDIINPVQSNGVYVPSLEFFGGQFIFKADQPIIEKLREVGALMQTAAIQHSYMHCWRHKTPLIYRATAQWFIGMDKEPTSGDTLRVRSLKAIEDTKFVPSWGQARLHSMIANRPDWCISRQRNWGVPIPFFLNKESGELHPRTVELMEVVAQRVEQQGIEAWFKLDAAELLGDEAPLYDKISDTLDVWFDSGTTHWHVLRGSHPMGHETGPRADLYLEGSDQHRGWFHSSLLTGCAIDNHAPYRELLTHGFTVDETGRKMSKSLKNVIEPKKINDTLGADIMRLWVASTDYSGEIAVSDQILARSADAYRRIRNTARFMLSNLTGFNPASDLLPAEDMLALDRWAVDRTLLLQRELQEHYGEYRFWNVYSKIHNFCVQELGGFYLDIIKDRQYTTGANSKARRSAQTALYHISEALVRWIAPILAFTADELWEYLPGERNESVMLNTWYEGLTELPADFELGREYWEGVMAVKVAVNKELEVQRAAKAVGGNLQAEVTLFAEDGLTADLAKLSNELRFVLITSTASLAPFTQAPADAVATEVPGLKLKVVKSAFPKCARCWHCREDVGVNPEHPEICGRCVDNISGEGEVRHYA train_WT_idx004552 train +nadh Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MATLQECKVKVDGEPKLSKNELKRRLKAEKKLAEKEAKQKELIEKQLSQAAAAAATNHTADNGVGVEEETLDPNQYYKIRSQAIHQLKVSGEDPYPHKFHVDISLTQFIQEYSQLQPGDHLTDITLKVAGRIHAKRASGGKLIFYDLRGEGVKLQVMANSRNYKSEEEFVRINNKLRRGDIIGVQGNPGKTKKGELSIIPYEITLLSPCLHMLPHLHFGLKDKETRYRQRYLDLILNDFVRQKFIVRAKIITYIRSFLDELGFLEIETPMMNIIPGGAVAKPFITYHNELDMNLYMRIAPELYHKMLVVGGIDRVYEIGRQFRNEGIDLTHNPEFTTCEFYMAYADYHDLMEITEKMLSGMVKSITGSYKITYHPDGPEGEAYEIDFTPPFRRISMVEELEKALGVKLPETSLFETEETRKILDDICVAKAVECPPPRTTARLLDKLVGEFLEVTCINPTFICDHPQIMSPLAKWHRSKEGLTERFELFVMKKEICNAYTELNDPMRQRQLFEEQAKAKAAGDDEAMFIDENFCTALEYGLPPTAGWGMGIDRVTMFLTDSNNIKEVLLFPAMKPEDKKETAAATETLESTTAGPSV train_WT_idx004553 train +1-pyrroline-2-carboxylate NCCCC[C@H](N)C(=O)O MATLQECKVKVDGEPKLSKNELKRRLKAEKKLAEKEAKQKELIEKQLSQAAAAAATNHTADNGVGVEEETLDPNQYYKIRSQAIHQLKVSGEDPYPHKFHVDISLTQFIQEYSQLQPGDHLTDITLKVAGRIHAKRASGGKLIFYDLRGEGVKLQVMANSRNYKSEEEFVRINNKLRRGDIIGVQGNPGKTKKGELSIIPYEITLLSPCLHMLPHLHFGLKDKETRYRQRYLDLILNDFVRQKFIVRAKIITYIRSFLDELGFLEIETPMMNIIPGGAVAKPFITYHNELDMNLYMRIAPELYHKMLVVGGIDRVYEIGRQFRNEGIDLTHNPEFTTCEFYMAYADYHDLMEITEKMLSGMVKSITGSYKITYHPDGPEGEAYEIDFTPPFRRISMVEELEKALGVKLPETSLFETEETRKILDDICVAKAVECPPPRTTARLLDKLVGEFLEVTCINPTFICDHPQIMSPLAKWHRSKEGLTERFELFVMKKEICNAYTELNDPMRQRQLFEEQAKAKAAGDDEAMFIDENFCTALEYGLPPTAGWGMGIDRVTMFLTDSNNIKEVLLFPAMKPEDKKETAAATETLESTTAGPSV train_WT_idx004554 train +1-pyrroline-2-carboxylate NCCCC[C@H](N)C(=O)O MAAVQAAEVKVDGSEPKLSKNELKRRLKAEKKVAEKEAKQKELSEKQLSQATAAATNHTTDNGVGPEEESVDPNQYYKIRSQAIHQLKVNGEDPYPHKFHVDISLTDFIQKYSHLQPGDHLTDITLKVAGRIHAKRASGGKLIFYDLRGEGVKLQVMANSRNYKSEEEFIHINNKLRRGDIIGVQGNPGKTKKGELSIIPYEITLLSPCLHMLPHLHFGLKDKETRYRQRYLDLILNDFVRQKFIIRSKIITYIRSFLDELGFLEIETPMMNIIPGGAVAKPFITYHNELDMNLYMRIAPELYHKMLVVGGIDRVYEIGRQFRNEGIDLTHNPEFTTCEFYMAYADYHDLMEITEKMVSGMVKHITGSYKVTYHPDGPEGQAYDVDFTPPFRRINMVEELEKALGMKLPETNLFETEETRKILDDICVAKAVECPPPRTTARLLDKLVGEFLEVTCINPTFICDHPQIMSPLAKWHRSKEGLTERFELFVMKKEICNAYTELNDPMRQRQLFEEQAKAKAAGDDEAMFIDENFCTALEYGLPPTAGWGMGIDRVAMFLTDSNNIKEVLLFPAMKPEDKKENVATTDTLESTTVGTSV train_WT_idx004555 train +delta1-piperideine-2-carboxylate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MDLPKAYDPKSVEPKWAEKWAKNPFVANPKSGKPPFVIFMPPPNVTGSLHMGHALDNSLQDALIRYKRMRGFEAVWLPGTDHAGIATQVVVERLLLKEGKTRHDLGREKFLERVWQWKEESGGTILKQLKRLGASADWSREAFTMDEKRSRAVRYAFSRYYHEGLAYRAPRLVNWCPRCETTLSDLEVETEPTPGKLYTLRYEVEGGGFIEIATVRPETVFADQAIAVHPEDERYRHLLGKRARIPLTEVWIPILADPAVEKDFGTGALKVTPAHDPLDYEIGERHGLKPVSVINLEGRMEGERVPEALRGLDRFEARRKAVELFREAGHLVKEEDYTIALATCSRCGTPIEYAIFPQWWLRMRPLAEEVLKGLRRGDIAFVPERWKKVNMDWLENVKDWNISRQLWWGHQIPAWYCEDCQAVNVPRPERYLEDPTSCEACGSPRLKRDEDVFDTWFSSALWPLSTLGWPEETEDLKAFYPGDVLVTGYDILFLWVSRMEVSGYHFMGERPFKTVLLHGLVLDEKGQKMSKSKGNVIDPLEMVERYGADALRFALIYLATGGQDIRLDLRWLEMARNFANKLYNAARFVLLSREGFQAKEDTPTLADRFMRSRLSRGVEEITALYEALDLAQAAREVYELVWSEFCDWYLEAAKPALKAGNAHTLRTLEEVLAVLLKLLHPMMPFLTSELYQALTGKEELALEAWPEPGGRDEEAERAFEALKQAVTAVRALKAEAGLPPAQEVRVYLEGETAPVEENLEVFRFLSRADLLPERPAKALVKAMPRVTARMPLEGLLDVEEWRRRQEKRLKELLALAERSQRKLASPGFREKAPKEVVEAEEARLKENLEQAERIREALSQIG train_WT_idx004556 train +nadh Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MEKTYNPQDIEQPLYEHWEKQGYFKPNGDESQESFCIMIPPPNVTGSLHMGHAFQQTIMDTMIRYQRMQGKNTLWQVGTDHAGIATQMVVERKIAAEEGKTRHDYGREAFIDKIWEWKAESGGTITRQMRRLGNSVDWERERFTMDEGLSNAVKEVFVRLYKEDLIYRGKRLVNWDPKLRTAISDLEVENRESKGSMWHIRYPLADGAKTADGKDYLVVATTRPETLLGDTGVAVNPEDPRYKDLIGKYVILPLVNRRIPIVGDEHADMEKGTGCVKITPAHDFNDYEVGKRHALPMINILTFDGDIRESAQVFDTKGNESDVYSSEIPAEFQKLERFAARKAVVAAVDALGLLEEIKPHDLTVPYGDRGGVVIEPMLTDQWYVRADVLAKPAVEAVENGDIQFVPKQYENMYFSWMRDIQDWCISRQLWWGHRIPAWYDEAGNVYVGRNEDEVRKENNLGADVVLRQDEDVLDTWFSSALWTFSTLGWPENTDALRQFHPTSVMVSGFDIIFFWIARMIMMTMHFIKDENGKPQVPFHTVYMTGLIRDDEGQKMSKSKGNVIDPLDMVDGISLPELLEKRTGNMMQPQLADKIRKRTEKQFPNGIEPHGTDALRFTLAALASTGRDINWDMKRLEGYRNFCNKLWNASRFVLMNTEGQDCGFNGGEMTLSLADRWILAEFNQTIKAYREALDSFRFDIAAGILYEFTWNQFCDWYLELTKPVMNGGTEAELRGTRHTLVTVLEGLLRLAHPIIPFITETIWQRVKVLCGITADTIMLQPFPQYDASQVDEAALADTEWLKQAIVAVRNIRAEMNIAPGKPLELLLRGCSADAERRVNENRGFLQTLARLESITVLPADDKGPVSVTKIIDGAELLIPMAGLINKEDELARLAKEVAKIEGEISRIENKLANEGFVARAPEAVIAKEREKLEGYAEAKAKLIEQQAVIAAL train_WT_idx004557 train +l-proline CC(C)[C@H](N)C(=O)O MEKTYNPQDIEQPLYEHWEKQGYFKPNGDESQESFCIMIPPPNVTGSLHMGHAFQQTIMDTMIRYQRMQGKNTLWQVGTDHAGIATQMVVERKIAAEEGKTRHDYGREAFIDKIWEWKAESGGTITRQMRRLGNSVDWERERFTMDEGLSNAVKEVFVRLYKEDLIYRGKRLVNWDPKLRTAISDLEVENRESKGSMWHIRYPLADGAKTADGKDYLVVATTRPETLLGDTGVAVNPEDPRYKDLIGKYVILPLVNRRIPIVGDEHADMEKGTGCVKITPAHDFNDYEVGKRHALPMINILTFDGDIRESAQVFDTKGNESDVYSSEIPAEFQKLERFAARKAVVAAVDALGLLEEIKPHDLTVPYGDRGGVVIEPMLTDQWYVRADVLAKPAVEAVENGDIQFVPKQYENMYFSWMRDIQDWCISRQLWWGHRIPAWYDEAGNVYVGRNEDEVRKENNLGADVVLRQDEDVLDTWFSSALWTFSTLGWPENTDALRQFHPTSVMVSGFDIIFFWIARMIMMTMHFIKDENGKPQVPFHTVYMTGLIRDDEGQKMSKSKGNVIDPLDMVDGISLPELLEKRTGNMMQPQLADKIRKRTEKQFPNGIEPHGTDALRFTLAALASTGRDINWDMKRLEGYRNFCNKLWNASRFVLMNTEGQDCGFNGGEMTLSLADRWILAEFNQTIKAYREALDSFRFDIAAGILYEFTWNQFCDWYLELTKPVMNGGTEAELRGTRHTLVTVLEGLLRLAHPIIPFITETIWQRVKVLCGITADTIMLQPFPQYDASQVDEAALADTEWLKQAIVAVRNIRAEMNIAPGKPLELLLRGCSADAERRVNENRGFLQTLARLESITVLPADDKGPVSVTKIIDGAELLIPMAGLINKEDELARLAKEVAKIEGEISRIENKLANEGFVARAPEAVIAKEREKLEGYAEAKAKLIEQQAVIAAL train_WT_idx004558 train +nadp+ NCC(=O)O MSQTHKHAIPANIADRCLINPEQYETKYKQSINDPDTFWGEQGKILDWITPYQKVKNTSFAPGNVSIKWYEDGTLNLAANCLDRHLQENGDRTAIIWEGDDTSQSKHISYRELHRDVCRFANTLLDLGIKKGDVVAIYMPMVPEAAVAMLACARIGAVHSVIFGGFSPEAVAGRIIDSSSRLVITADEGVRAGRSIPLKKNVDDALKNPNVTSVEHVIVLKRTGSDIDWQEGRDLWWRDLIEKASPEHQPEAMNAEDPLFILYTSGSTGKPKGVLHTTGGYLVYAATTFKYVFDYHPGDIYWCTADVGWVTGHSYLLYGPLACGATTLMFEGVPNWPTPARMCQVVDKHQVNILYTAPTAIRALMAEGDKAIEGTDRSSLRILGSVGEPINPEAWEWYWKKIGKEKCPVVDTWWQTETGGFMITPLPGAIELKAGSATRPFFGVQPALVDNEGHPQEGATEGNLVITDSWPGQARTLFGDHERFEQTYFSTFKNMYFSGDGARRDEDGYYWITGRVDDVLNVSGHRLGTAEIESALVAHPKIAEAAVVGIPHAIKGQAIYAYVTLNHGEEPSPELYAEVRNWVRKEIGPLATPDVLHWTDSLPKTRSGKIMRRILRKIAAGDTSNLGDTSTLADPGVVEKLLEEKQAIAMPS train_WT_idx004560 train +5,10-methylenetetrahydrofolate CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS MSQTHKHAIPANIADRCLINPEQYETKYKQSINDPDTFWGEQGKILDWITPYQKVKNTSFAPGNVSIKWYEDGTLNLAANCLDRHLQENGDRTAIIWEGDDTSQSKHISYRELHRDVCRFANTLLDLGIKKGDVVAIYMPMVPEAAVAMLACARIGAVHSVIFGGFSPEAVAGRIIDSSSRLVITADEGVRAGRSIPLKKNVDDALKNPNVTSVEHVIVLKRTGSDIDWQEGRDLWWRDLIEKASPEHQPEAMNAEDPLFILYTSGSTGKPKGVLHTTGGYLVYAATTFKYVFDYHPGDIYWCTADVGWVTGHSYLLYGPLACGATTLMFEGVPNWPTPARMCQVVDKHQVNILYTAPTAIRALMAEGDKAIEGTDRSSLRILGSVGEPINPEAWEWYWKKIGKEKCPVVDTWWQTETGGFMITPLPGAIELKAGSATRPFFGVQPALVDNEGHPQEGATEGNLVITDSWPGQARTLFGDHERFEQTYFSTFKNMYFSGDGARRDEDGYYWITGRVDDVLNVSGHRLGTAEIESALVAHPKIAEAAVVGIPHAIKGQAIYAYVTLNHGEEPSPELYAEVRNWVRKEIGPLATPDVLHWTDSLPKTRSGKIMRRILRKIAAGDTSNLGDTSTLADPGVVEKLLEEKQAIAMPS train_WT_idx004561 train +nadp+ CC(=O)[O-] MSQTHKHAIPANIADRCLINPEQYETKYKQSINDPDTFWGEQGKILDWITPYQKVKNTSFAPGNVSIKWYEDGTLNLAANCLDRHLQENGDRTAIIWEGDDTSQSKHISYRELHRDVCRFANTLLDLGIKKGDVVAIYMPMVPEAAVAMLACARIGAVHSVIFGGFSPEAVAGRIIDSSSRLVITADEGVRAGRSIPLKKNVDDALKNPNVTSVEHVIVLKRTGSDIDWQEGRDLWWRDLIEKASPEHQPEAMNAEDPLFILYTSGSTGKPKGVLHTTGGYLVYAATTFKYVFDYHPGDIYWCTADVGWVTGHSYLLYGPLACGATTLMFEGVPNWPTPARMCQVVDKHQVNILYTAPTAIRALMAEGDKAIEGTDRSSLRILGSVGEPINPEAWEWYWKKIGKEKCPVVDTWWQTETGGFMITPLPGAIELKAGSATRPFFGVQPALVDNEGHPQEGATEGNLVITDSWPGQARTLFGDHERFEQTYFSTFKNMYFSGDGARRDEDGYYWITGRVDDVLNVSGHRLGTAEIESALVAHPKIAEAAVVGIPHAIKGQAIYAYVTLNHGEEPSPELYAEVRNWVRKEIGPLATPDVLHWTDSLPKTRSGKIMRRILRKIAAGDTSNLGDTSTLADPGVVEKLLEEKQAIAMPS train_WT_idx004562 train +pyruvate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MDRVAKAREIIEKAKAENRPLVEPEAKEILKLYGIPVPEFKVARNEEEAVKFSGEIGYPVVMKIVSPQIIHKSDAGGVKINIKNDEEAREAFRTIMQNARNYKPDADLWGVIIYRMLPLGREVIVGMIRDPQFGPAVMFGLGGIFVEILKDVSFRVAPITKEDALEMIREIKAYPILAGARGEKPVNIEALADIIVKVGELALELPEIKEIDINPIFAYEDSAIAVDARMIL train_WT_idx004563 train +l-lysine N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 MSLEALFNPKSVAVIGASAKPGKIGYAIMKNLIEYGYEGKIYPVNIKGGEIEINGRKFKVYKSVLEIPDEVDMAVIVVPAKFVPQVLEECGQKGVKVVPIISSGFGELGEEGKKVEQQLVETARKYGMRILGPNIFGVVYTPAKLNATFGPTDVLPGPLALISQSGALGIALMGWTILEKIGLSAVVSVGNKADIDDADLLEFFKDDENTRAILIYMEGVKDGRRFMEVAKEVSKKKPIIVIKAGRSERGAKAAASHTGSLAGSDKVYSAAFKQSGVLRAYTIGEAFDWARALSNLPEPQGDNVVIITNGGGIGVMATDAAEEEGLHLYDNLEELKIFANHMPPFGSYKNPVDLTGMADGKSYEGAIRDALAHPEMHSIAVLYCQTAVLDPRELAEIVIREYNESGRKKPLVVAIVGGIEAKEAIDMLNENGIPAYPEPERAIKALSALYKWSKWKAKHKEK train_WT_idx004566 train +2-oxoglutarate CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MDRVAKAREIIEKAKAENRPLVEPEAKEILKLYGIPVPEFKVARNEEEAVKFSGEIGYPVVMKIVSPQIIHKSDAGGVKINIKNDEEAREAFRTIMQNARNYKPDADLWGVIIYRMLPLGREVIVGMIRDPQFGPAVMFGLGGIFVEILKDVSFRVAPITKEDALEMIREIKAYPILAGARGEKPVNIEALADIIVKVGELALELPEIKEIDINPIFAYEDSAIAVDARMIL train_WT_idx004567 train +oxaloacetate CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS MSLEALFNPKSVAVIGASAKPGKIGYAIMKNLIEYGYEGKIYPVNIKGGEIEINGRKFKVYKSVLEIPDEVDMAVIVVPAKFVPQVLEECGQKGVKVVPIISSGFGELGEEGKKVEQQLVETARKYGMRILGPNIFGVVYTPAKLNATFGPTDVLPGPLALISQSGALGIALMGWTILEKIGLSAVVSVGNKADIDDADLLEFFKDDENTRAILIYMEGVKDGRRFMEVAKEVSKKKPIIVIKAGRSERGAKAAASHTGSLAGSDKVYSAAFKQSGVLRAYTIGEAFDWARALSNLPEPQGDNVVIITNGGGIGVMATDAAEEEGLHLYDNLEELKIFANHMPPFGSYKNPVDLTGMADGKSYEGAIRDALAHPEMHSIAVLYCQTAVLDPRELAEIVIREYNESGRKKPLVVAIVGGIEAKEAIDMLNENGIPAYPEPERAIKALSALYKWSKWKAKHKEK train_WT_idx004570 train +pyruvate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MDRVAKAREIIEKAKAENRPLVEPEAKEILKLYGIPVPEFKVARNEEEAVKFSGEIGYPVVMKIVSPQIIHKSDAGGVKINIKNDEEAREAFRTIMQNARNYKPDADLWGVIIYRMLPLGREVIVGMIRDPQFGPAVMFGLGGIFVEILKDVSFRVAPITKEDALEMIREIKAYPILAGARGEKPVNIEALADIIVKVGELALELPEIKEIDINPIFAYEDSAIAVDARMIL train_WT_idx004571 train +glutarate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSLEALFNPKSVAVIGASAKPGKIGYAIMKNLIEYGYEGKIYPVNIKGGEIEINGRKFKVYKSVLEIPDEVDMAVIVVPAKFVPQVLEECGQKGVKVVPIISSGFGELGEEGKKVEQQLVETARKYGMRILGPNIFGVVYTPAKLNATFGPTDVLPGPLALISQSGALGIALMGWTILEKIGLSAVVSVGNKADIDDADLLEFFKDDENTRAILIYMEGVKDGRRFMEVAKEVSKKKPIIVIKAGRSERGAKAAASHTGSLAGSDKVYSAAFKQSGVLRAYTIGEAFDWARALSNLPEPQGDNVVIITNGGGIGVMATDAAEEEGLHLYDNLEELKIFANHMPPFGSYKNPVDLTGMADGKSYEGAIRDALAHPEMHSIAVLYCQTAVLDPRELAEIVIREYNESGRKKPLVVAIVGGIEAKEAIDMLNENGIPAYPEPERAIKALSALYKWSKWKAKHKEK train_WT_idx004572 train +n,n-dimethylglycine N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 MLDYFFNPRGIAVIGASNDPKKLGYEVFKNLKEYQGGKVYPVNVREEEVQGVKAYKSVKEIPGEVDLAIIVVPKKFVKQTLIECGEKGVKGVVIITAGFGETGEEGKREEKELVEIAHKYGMRIIGPNCVGIMNTHANLNATFITVAKKGNVAFISQSGALGAGIVYKTIKEDIGFSKFISVGNMADLDFADLMEYLADTQEDKAIALYIEGIKDGRRFIEVAKKVTKKKPVIALKAGKSESGSRAAASHTGSLAGSWKIYEAAFKQSGVLVANTIDEMLSMARAFTQPLPKGNRVAIMTNAGGPGVLTADEIDKRGLKLANLEEKTIEELRSFLPPMAAVKNPVDMIASARGEDYYRTAKLLLQDPNVDILIAICVVPTFAGMTPTEHAEGIIRAVKEVNNGKPVLALFMAGYVSEKAKELLEKNGIPTYERPEDVAAAAYALVQQAKNVGGGVNG train_WT_idx004573 train +n,n-dimethylglycine N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 MKGEALKIIEEVLAQGRTAMVEYEAKQVLKAYGLPVPEEKLAKTLDEALKYAEEIGYPVAMKLMSPQILHKSDAKVVMLNIKSPEELKKKWEEIHENARKYRPDAEIFGVLIAPMLKPGREVIIGVTEDPQFGHAIMFGLGGIFVEILKDVTFRIIPITEKDARKMITEIKAYPILAGARGEEPADIEAIVDMLLKVSKLVDDLKDYIKEMDLNPVFVYRKGEGAVVVDARIILKG train_WT_idx004574 train +n,n-dimethylglycine O=P([O-])([O-])[O-] MLDYFFNPRGIAVIGASNDPKKLGYEVFKNLKEYQGGKVYPVNVREEEVQGVKAYKSVKEIPGEVDLAIIVVPKKFVKQTLIECGEKGVKGVVIITAGFGETGEEGKREEKELVEIAHKYGMRIIGPNCVGIMNTHANLNATFITVAKKGNVAFISQSGALGAGIVYKTIKEDIGFSKFISVGNMADLDFADLMEYLADTQEDKAIALYIEGIKDGRRFIEVAKKVTKKKPVIALKAGKSESGSRAAASHTGSLAGSWKIYEAAFKQSGVLVANTIDEMLSMARAFTQPLPKGNRVAIMTNAGGPGVLTADEIDKRGLKLANLEEKTIEELRSFLPPMAAVKNPVDMIASARGEDYYRTAKLLLQDPNVDILIAICVVPTFAGMTPTEHAEGIIRAVKEVNNGKPVLALFMAGYVSEKAKELLEKNGIPTYERPEDVAAAAYALVQQAKNVGGGVNG train_WT_idx004575 train +n,n-dimethylglycine O=P([O-])([O-])[O-] MKGEALKIIEEVLAQGRTAMVEYEAKQVLKAYGLPVPEEKLAKTLDEALKYAEEIGYPVAMKLMSPQILHKSDAKVVMLNIKSPEELKKKWEEIHENARKYRPDAEIFGVLIAPMLKPGREVIIGVTEDPQFGHAIMFGLGGIFVEILKDVTFRIIPITEKDARKMITEIKAYPILAGARGEEPADIEAIVDMLLKVSKLVDDLKDYIKEMDLNPVFVYRKGEGAVVVDARIILKG train_WT_idx004576 train +n1,n11-diethylnorspermine Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MLDYFFNPRGIAVIGASNDPKKLGYEVFKNLKEYQGGKVYPVNVREEEVQGVKAYKSVKEIPGEVDLAIIVVPKKFVKQTLIECGEKGVKGVVIITAGFGETGEEGKREEKELVEIAHKYGMRIIGPNCVGIMNTHANLNATFITVAKKGNVAFISQSGALGAGIVYKTIKEDIGFSKFISVGNMADLDFADLMEYLADTQEDKAIALYIEGIKDGRRFIEVAKKVTKKKPVIALKAGKSESGSRAAASHTGSLAGSWKIYEAAFKQSGVLVANTIDEMLSMARAFTQPLPKGNRVAIMTNAGGPGVLTADEIDKRGLKLANLEEKTIEELRSFLPPMAAVKNPVDMIASARGEDYYRTAKLLLQDPNVDILIAICVVPTFAGMTPTEHAEGIIRAVKEVNNGKPVLALFMAGYVSEKAKELLEKNGIPTYERPEDVAAAAYALVQQAKNVGGGVNG train_WT_idx004577 train +5,10-methylenetetrahydromethanopterin CC(C)C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MLDYFFNPRGIAVIGASNDPKKLGYEVFKNLKEYQGGKVYPVNVREEEVQGVKAYKSVKEIPGEVDLAIIVVPKKFVKQTLIECGEKGVKGVVIITAGFGETGEEGKREEKELVEIAHKYGMRIIGPNCVGIMNTHANLNATFITVAKKGNVAFISQSGALGAGIVYKTIKEDIGFSKFISVGNMADLDFADLMEYLADTQEDKAIALYIEGIKDGRRFIEVAKKVTKKKPVIALKAGKSESGSRAAASHTGSLAGSWKIYEAAFKQSGVLVANTIDEMLSMARAFTQPLPKGNRVAIMTNAGGPGVLTADEIDKRGLKLANLEEKTIEELRSFLPPMAAVKNPVDMIASARGEDYYRTAKLLLQDPNVDILIAICVVPTFAGMTPTEHAEGIIRAVKEVNNGKPVLALFMAGYVSEKAKELLEKNGIPTYERPEDVAAAAYALVQQAKNVGGGVNG train_WT_idx004579 train +n6-(delta2-isopentenyl)-adenine CC(C)C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MKGEALKIIEEVLAQGRTAMVEYEAKQVLKAYGLPVPEEKLAKTLDEALKYAEEIGYPVAMKLMSPQILHKSDAKVVMLNIKSPEELKKKWEEIHENARKYRPDAEIFGVLIAPMLKPGREVIIGVTEDPQFGHAIMFGLGGIFVEILKDVTFRIIPITEKDARKMITEIKAYPILAGARGEEPADIEAIVDMLLKVSKLVDDLKDYIKEMDLNPVFVYRKGEGAVVVDARIILKG train_WT_idx004580 train +1,4-naphthoquinone CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)Cc1ccccc1 MLDYFFNPRGIAVIGASNDPKKLGYEVFKNLKEYQGGKVYPVNVREEEVQGVKAYKSVKEIPGEVDLAIIVVPKKFVKQTLIECGEKGVKGVVIITAGFGETGEEGKREEKELVEIAHKYGMRIIGPNCVGIMNTHANLNATFITVAKKGNVAFISQSGALGAGIVYKTIKEDIGFSKFISVGNMADLDFADLMEYLADTQEDKAIALYIEGIKDGRRFIEVAKKVTKKKPVIALKAGKSESGSRAAASHTGSLAGSWKIYEAAFKQSGVLVANTIDEMLSMARAFTQPLPKGNRVAIMTNAGGPGVLTADEIDKRGLKLANLEEKTIEELRSFLPPMAAVKNPVDMIASARGEDYYRTAKLLLQDPNVDILIAICVVPTFAGMTPTEHAEGIIRAVKEVNNGKPVLALFMAGYVSEKAKELLEKNGIPTYERPEDVAAAAYALVQQAKNVGGGVNG train_WT_idx004581 train +2,3-dimethoxy-5-methyl-1,4-benzoquinone CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)Cc1ccccc1 MKGEALKIIEEVLAQGRTAMVEYEAKQVLKAYGLPVPEEKLAKTLDEALKYAEEIGYPVAMKLMSPQILHKSDAKVVMLNIKSPEELKKKWEEIHENARKYRPDAEIFGVLIAPMLKPGREVIIGVTEDPQFGHAIMFGLGGIFVEILKDVTFRIIPITEKDARKMITEIKAYPILAGARGEEPADIEAIVDMLLKVSKLVDDLKDYIKEMDLNPVFVYRKGEGAVVVDARIILKG train_WT_idx004582 train +nadh CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS MKGEALKIIEEVLAQGRTAMVEYEAKQVLKAYGLPVPEEKLAKTLDEALKYAEEIGYPVAMKLMSPQILHKSDAKVVMLNIKSPEELKKKWEEIHENARKYRPDAEIFGVLIAPMLKPGREVIIGVTEDPQFGHAIMFGLGGIFVEILKDVTFRIIPITEKDARKMITEIKAYPILAGARGEEPADIEAIVDMLLKVSKLVDDLKDYIKEMDLNPVFVYRKGEGAVVVDARIILKG train_WT_idx004584 train +nadh O=C([O-])Cc1c[nH]c2ccccc12 MKGEALKIIEEVLAQGRTAMVEYEAKQVLKAYGLPVPEEKLAKTLDEALKYAEEIGYPVAMKLMSPQILHKSDAKVVMLNIKSPEELKKKWEEIHENARKYRPDAEIFGVLIAPMLKPGREVIIGVTEDPQFGHAIMFGLGGIFVEILKDVTFRIIPITEKDARKMITEIKAYPILAGARGEEPADIEAIVDMLLKVSKLVDDLKDYIKEMDLNPVFVYRKGEGAVVVDARIILKG train_WT_idx004586 train +nadh CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MERLFYPKVVAVIGASPQEGKVGNTIMKNLRNFSGTVYAVNPKYREILGFPCYPSVLKIPENVDLAIIVVPAKLVPKAVEECGRKDVEGAVVISAGFKEAGIEGAKLERELVEVAERYGVKLVGPNCLGMINTEIAMNATFSRVAPEKGRIAFLSQSGAFILAVLEWSKRNGVGFSKVVSLGNKAMLDESDFLEYLAKDDSTDVILIYMEGVEDGRKFMRVAKSVARRKPVVVMKAGKSQSGAKAASSHTGSLAGSYEAYRAAFRQSGVIEASSVEELFDFALLLLKYRKAGNLAILTNSGGPGVMAADACDQFGVPLANFNFETIRKLKEFLPAESNFYNPVDILGDASAERFSRSLQILSEDENVDIVLTILTPTAQMDFLKAAESVVGKNAVCCFMGGESVDESERILRSSGIPNFFDPVRAVRAISVLGRYSKISAKERVKEDLDVSVEREKAEEIIEKLLESGGRVVGAEGLPVLEAYGIEVAPYGIARNVDEARDIAESIGYPVVLKVVSPDVVHKSDVGGVKLNVGENDLEKAFFEILSNVEGRMPKARIEGVLVQKMVDGGKELIVGMKRDPQFGPMIMFGMGGVYVEVLKDVSFRIAPITRREAHEMVREVKAYRILRGLRGEKPADIDAIADLLLRVSKLSLDHPEVLEMDLNPVKVFESGYAVVDFRMVLGEEV train_WT_idx004587 train +nadh O=P([O-])([O-])[O-] MERLFYPKVVAVIGASPQEGKVGNTIMKNLRNFSGTVYAVNPKYREILGFPCYPSVLKIPENVDLAIIVVPAKLVPKAVEECGRKDVEGAVVISAGFKEAGIEGAKLERELVEVAERYGVKLVGPNCLGMINTEIAMNATFSRVAPEKGRIAFLSQSGAFILAVLEWSKRNGVGFSKVVSLGNKAMLDESDFLEYLAKDDSTDVILIYMEGVEDGRKFMRVAKSVARRKPVVVMKAGKSQSGAKAASSHTGSLAGSYEAYRAAFRQSGVIEASSVEELFDFALLLLKYRKAGNLAILTNSGGPGVMAADACDQFGVPLANFNFETIRKLKEFLPAESNFYNPVDILGDASAERFSRSLQILSEDENVDIVLTILTPTAQMDFLKAAESVVGKNAVCCFMGGESVDESERILRSSGIPNFFDPVRAVRAISVLGRYSKISAKERVKEDLDVSVEREKAEEIIEKLLESGGRVVGAEGLPVLEAYGIEVAPYGIARNVDEARDIAESIGYPVVLKVVSPDVVHKSDVGGVKLNVGENDLEKAFFEILSNVEGRMPKARIEGVLVQKMVDGGKELIVGMKRDPQFGPMIMFGMGGVYVEVLKDVSFRIAPITRREAHEMVREVKAYRILRGLRGEKPADIDAIADLLLRVSKLSLDHPEVLEMDLNPVKVFESGYAVVDFRMVLGEEV train_WT_idx004588 train +hexacyanoferrate(iii) CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS MERLFYPKVVAVIGASPQEGKVGNTIMKNLRNFSGTVYAVNPKYREILGFPCYPSVLKIPENVDLAIIVVPAKLVPKAVEECGRKDVEGAVVISAGFKEAGIEGAKLERELVEVAERYGVKLVGPNCLGMINTEIAMNATFSRVAPEKGRIAFLSQSGAFILAVLEWSKRNGVGFSKVVSLGNKAMLDESDFLEYLAKDDSTDVILIYMEGVEDGRKFMRVAKSVARRKPVVVMKAGKSQSGAKAASSHTGSLAGSYEAYRAAFRQSGVIEASSVEELFDFALLLLKYRKAGNLAILTNSGGPGVMAADACDQFGVPLANFNFETIRKLKEFLPAESNFYNPVDILGDASAERFSRSLQILSEDENVDIVLTILTPTAQMDFLKAAESVVGKNAVCCFMGGESVDESERILRSSGIPNFFDPVRAVRAISVLGRYSKISAKERVKEDLDVSVEREKAEEIIEKLLESGGRVVGAEGLPVLEAYGIEVAPYGIARNVDEARDIAESIGYPVVLKVVSPDVVHKSDVGGVKLNVGENDLEKAFFEILSNVEGRMPKARIEGVLVQKMVDGGKELIVGMKRDPQFGPMIMFGMGGVYVEVLKDVSFRIAPITRREAHEMVREVKAYRILRGLRGEKPADIDAIADLLLRVSKLSLDHPEVLEMDLNPVKVFESGYAVVDFRMVLGEEV train_WT_idx004590 train +hexacyanoferrate(iii) CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)Cc1ccccc1 MLLLEHESKALLEKYGIKTAKCIFCETEEQAVKAAKEIGFPVVMKVAGREIVHKSDVGGVILNVKSEDEVREVFQRLMSIPKAEGVNIQPQLEKGIEVIVGVAENEQFGSVAMFGLGGVFVEVLKDVSFRLLPLTRRDAEEMVREVKGYKLLEGYRRVKGDVGAVVDLLLKLNEVVERESIVEMDLNPVFVYERGAVVADARIVVGERKRFDYTIPDLRDLFYPKSVAVIGASRTVGKPGFNIVWNLKQNGFMGKIYPVNPNADKILELKCYPSILDIPDEVDMAIIAVPAKIVPEVMAECAQKGIKGAVIVSSGFSEEGEKGAEYERRVLEIAKKHGIRIFGPNTTGVLNTENGFITSFAIQPVIKKGNIGIIAQTGLFLGIMMDIVTSNHPSIGFSKIVGMGNKIDVEDYEVLDFLLKDEQTKVIGIYMEGIKNGRAFYDVASSAEKPIVVFKSGRTEYGQKAAMSHTASICGDDDVFDAVCRQANLVRVYSFDELFDVTKAFSLQPLPKGDRVAIIHYTGSGCVQGSDAAYFAGLKLAEFSKDTVDKISEVTPEWHNVNNPIDIWPMVEYYGAFKAYQTAIEAVMEDEGVDSVIACVWANRLINADFEPDYKSLKKYGKPIYFCVEGARDVVFDHKNALELNGIPVYTNVINAVNVLGKVTKYAKRRIQS train_WT_idx004591 train +hexacyanoferrate(iii) CC(=O)[O-] MLLLEHESKALLEKYGIKTAKCIFCETEEQAVKAAKEIGFPVVMKVAGREIVHKSDVGGVILNVKSEDEVREVFQRLMSIPKAEGVNIQPQLEKGIEVIVGVAENEQFGSVAMFGLGGVFVEVLKDVSFRLLPLTRRDAEEMVREVKGYKLLEGYRRVKGDVGAVVDLLLKLNEVVERESIVEMDLNPVFVYERGAVVADARIVVGERKRFDYTIPDLRDLFYPKSVAVIGASRTVGKPGFNIVWNLKQNGFMGKIYPVNPNADKILELKCYPSILDIPDEVDMAIIAVPAKIVPEVMAECAQKGIKGAVIVSSGFSEEGEKGAEYERRVLEIAKKHGIRIFGPNTTGVLNTENGFITSFAIQPVIKKGNIGIIAQTGLFLGIMMDIVTSNHPSIGFSKIVGMGNKIDVEDYEVLDFLLKDEQTKVIGIYMEGIKNGRAFYDVASSAEKPIVVFKSGRTEYGQKAAMSHTASICGDDDVFDAVCRQANLVRVYSFDELFDVTKAFSLQPLPKGDRVAIIHYTGSGCVQGSDAAYFAGLKLAEFSKDTVDKISEVTPEWHNVNNPIDIWPMVEYYGAFKAYQTAIEAVMEDEGVDSVIACVWANRLINADFEPDYKSLKKYGKPIYFCVEGARDVVFDHKNALELNGIPVYTNVINAVNVLGKVTKYAKRRIQS train_WT_idx004592 train +hexacyanoferrate(iii) CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS MLLLEHESKALLEKYGIKTAKCIFCETEEQAVKAAKEIGFPVVMKVAGREIVHKSDVGGVILNVKSEDEVREVFQRLMSIPKAEGVNIQPQLEKGIEVIVGVAENEQFGSVAMFGLGGVFVEVLKDVSFRLLPLTRRDAEEMVREVKGYKLLEGYRRVKGDVGAVVDLLLKLNEVVERESIVEMDLNPVFVYERGAVVADARIVVGERKRFDYTIPDLRDLFYPKSVAVIGASRTVGKPGFNIVWNLKQNGFMGKIYPVNPNADKILELKCYPSILDIPDEVDMAIIAVPAKIVPEVMAECAQKGIKGAVIVSSGFSEEGEKGAEYERRVLEIAKKHGIRIFGPNTTGVLNTENGFITSFAIQPVIKKGNIGIIAQTGLFLGIMMDIVTSNHPSIGFSKIVGMGNKIDVEDYEVLDFLLKDEQTKVIGIYMEGIKNGRAFYDVASSAEKPIVVFKSGRTEYGQKAAMSHTASICGDDDVFDAVCRQANLVRVYSFDELFDVTKAFSLQPLPKGDRVAIIHYTGSGCVQGSDAAYFAGLKLAEFSKDTVDKISEVTPEWHNVNNPIDIWPMVEYYGAFKAYQTAIEAVMEDEGVDSVIACVWANRLINADFEPDYKSLKKYGKPIYFCVEGARDVVFDHKNALELNGIPVYTNVINAVNVLGKVTKYAKRRIQS train_WT_idx004593 train +nadh CCC(=O)[O-] MPMSDAYRALYQRSIDDPAAFWGEQAQRIDWQTPYAAVLDDARLPFARWFVGGRTNLCHNAVDRHLATRGEQAALVYVSTETGIETTYTYRALHREVNRMAACLQALGVRRGDRVLIYLPMIPEAAFAMLACARIGAIHSVVFGGFASNSLATRIDDATPRVIVSADAGSRGGKVVEYKPLLDAAIDLAVHKPAHVLLVDRKLAPMQHRPHDIDYAALARQHTHADVPCEWMESSEPSYILYTSGTTGKPKGVQRDTGGYAVALAASMPLIFGAQAGDTMFTASDVGWVVGHSYIVYAPLLAGLATVMYEGTPVRPDGAIWWRIVEQYRVNVMFTAPTAIRVLKKQDPALLRRHDLSSLRRLFLAGEPLDEPTARWIGDALGKPIIDNYWQTETGWPMLAIPQGVAPSTPKLGSPGFPVYGYRLDILDEATGQPCAPGEKGLLAVAAPLPPGCMSTVWGDDARFLKTYWSAFPGRPLYSSFDWGVRDEAGYITILGRTDDVINVAGHRLGTREIEESLSSHPAIAEVAVVGVADPLKGQVAMGFAIVRDAARVAEPAGRMALEGELMRTVEGQLGAVARPSRVFFVNALPKTRSGKLLRRAMQAVAEGRDPGDLTTIEDPTALAQVREAMQA train_WT_idx004594 train +nadh CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS MPMSDAYRALYQRSIDDPAAFWGEQAQRIDWQTPYAAVLDDARLPFARWFVGGRTNLCHNAVDRHLATRGEQAALVYVSTETGIETTYTYRALHREVNRMAACLQALGVRRGDRVLIYLPMIPEAAFAMLACARIGAIHSVVFGGFASNSLATRIDDATPRVIVSADAGSRGGKVVEYKPLLDAAIDLAVHKPAHVLLVDRKLAPMQHRPHDIDYAALARQHTHADVPCEWMESSEPSYILYTSGTTGKPKGVQRDTGGYAVALAASMPLIFGAQAGDTMFTASDVGWVVGHSYIVYAPLLAGLATVMYEGTPVRPDGAIWWRIVEQYRVNVMFTAPTAIRVLKKQDPALLRRHDLSSLRRLFLAGEPLDEPTARWIGDALGKPIIDNYWQTETGWPMLAIPQGVAPSTPKLGSPGFPVYGYRLDILDEATGQPCAPGEKGLLAVAAPLPPGCMSTVWGDDARFLKTYWSAFPGRPLYSSFDWGVRDEAGYITILGRTDDVINVAGHRLGTREIEESLSSHPAIAEVAVVGVADPLKGQVAMGFAIVRDAARVAEPAGRMALEGELMRTVEGQLGAVARPSRVFFVNALPKTRSGKLLRRAMQAVAEGRDPGDLTTIEDPTALAQVREAMQA train_WT_idx004595 train +nadh CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS MEKSGYGRDGIYRSLRPTLVLPKDPNTSLVSFLFRNSSSYPSKLAIADSDTGDSLTFSQLKSAVARLAHGFHRLGIRKNDVVLIFAPNSYQFPLCFLAVTAIGGVFTTANPLYTVNEVSKQIKDSNPKIIISVNQLFDKIKGFDLPVVLLGSKDTVEIPPGSNSKILSFDNVMELSEPVSEYPFVEIKQSDTAALLYSSGTTGTSKGVELTHGNFIAASLMVTMDQDLMGEYHGVFLCFLPMFHVFGLAVITYSQLQRGNALVSMARFELELVLKNIEKFRVTHLWVVPPVFLALSKQSIVKKFDLSSLKYIGSGAAPLGKDLMEECGRNIPNVLLMQGYGMTETCGIVSVEDPRLGKRNSGSAGMLAPGVEAQIVSVETGKSQPPNQQGEIWVRGPNMMKGYLNNPQATKETIDKKSWVHTGDLGYFNEDGNLYVVDRIKELIKYKGFQVAPAELEGLLVSHPDILDAVVIPFPDEEAGEVPIAFVVRSPNSSITEQDIQKFIAKQVAPYKRLRRVSFISLVPKSAAGKILRRELVQQVRSKM train_WT_idx004596 train +nadh Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MLTKTNDSRLIDRSSGFDQRTGIYHSLRPSLSLPPIDQPLSAAEFALSLLLKSSPPATAGKNIEALTYLVNSSSGDNLTYGELLRRVRSLAVSLRERFPSLASRNVAFILSPSSLDIPVLYLALMSIGVVVSPANPIGSESEVSHQVEVSEPVIAFATSQTVKKLQSSSLPLGTVLMDSTEFLSWLNRSDSSSVNPFQVQVNQSDPAAILFSSGTTGRVKGVLLTHRNLIASTAVSHQRTLQDPVNYDRVGLFSLPLFHVFGFMMMIRAISLGETLVLLGRFELEAMFKAVEKYKVTGMPVSPPLIVALVKSELTKKYDLRSLRSLGCGGAPLGKDIAERFKQKFPDVDIVQGYGLTESSGPAASTFGPEEMVKYGSVGRISENMEAKIVDPSTGESLPPGKTGELWLRGPVIMKGYVGNEKASAETVDKEGWLKTGDLCYFDSEDFLYIVDRLKELIKYKAYQVPPVELEQILHSNPDVIDAAVVPFPDEDAGEIPMAFIVRKPGSNLNEAQIIDFVAKQVTPYKKVRRVAFINAIPKNPAGKILRRELTKIAVDGNASKL train_WT_idx004597 train +nadph [Mg+2] MPVKTPSPGDLEPIEKASQDELRALQLERLKWSVRHAYENVPHYRKAFDAKGVHPDDLKSLADLAKFPFTAKGDLRDNYPFGMFAVPREKVARVHASSGTTGKPTVVGYTLKDIDTWATVVARSIRASGGRAGDMVHIAYGYGLFTGGLGAHYGAEKLGCTVVPMSGGQTEKQIQLIQDFKPDIIMVTPSYMLTVLDEMERMGIDPHQTSLKVGIFGAEPWTQAMRAAMEARAGIDAVDIYGLSEVMGPGVANECIEAKDGPVIWEDHFYPEIIDPHTGEVLPDGSEGELVFTTLTKEAMPVIRYRTRDLTRLLPPTARSMRRMAKITGRSDDMLIIRGVNLFPTQVEELICKNPKLAPQYLLEVDKDGHMDTLTVKVEINPEANVGRHPEQKEALAKELQHDIKTFIGVSAKVHVCEPFAIERVTIGKAKRVVDRRPKE train_WT_idx004599 train +nadph Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MPVKTPSPGDLEPIEKASQDELRALQLERLKWSVRHAYENVPHYRKAFDAKGVHPDDLKSLADLAKFPFTAKGDLRDNYPFGMFAVPREKVARVHASSGTTGKPTVVGYTLKDIDTWATVVARSIRASGGRAGDMVHIAYGYGLFTGGLGAHYGAEKLGCTVVPMSGGQTEKQIQLIQDFKPDIIMVTPSYMLTVLDEMERMGIDPHQTSLKVGIFGAEPWTQAMRAAMEARAGIDAVDIYGLSEVMGPGVANECIEAKDGPVIWEDHFYPEIIDPHTGEVLPDGSEGELVFTTLTKEAMPVIRYRTRDLTRLLPPTARSMRRMAKITGRSDDMLIIRGVNLFPTQVEELICKNPKLAPQYLLEVDKDGHMDTLTVKVEINPEANVGRHPEQKEALAKELQHDIKTFIGVSAKVHVCEPFAIERVTIGKAKRVVDRRPKE train_WT_idx004600 train +nadph O=C([O-])c1ccc(Cl)cc1 MQTVHEMLRRAVSRVPHRWAIVDAARSTFDICRTGETSRNEGSATARLWPQPARPLAVVSGNSVEAVIAVLALHRLQAVPALMNPRLKPAEISELVARGEMARAVVANDAGVMEAIRTRVPSVCVLALDDLVSGSRVPEVAGKSLPPPPCEPEQAGFVFYTSGTTGLPKGAVIPQRAAESRVLFMATQAGLRHGSHNVVLGLMPLYHTIGFFAVLVAAMAFDGTYVVVEEFDAGNVLKLIERERVTAMFATPTHLDALTTAVEQAGARLESLEHVTFAGATMPDTVLERVNRFIPGEKVNIYGTTEAMNSLYMRAVRIAGTVMRPGFFSEVRIVRVGGDVDDGCPTVKRASWRWRRRMRPFQATLTNLRLLQKSFRKAGTGRAICVRDGSGNIVVLGRVDDMIISGGENIHPSEVERILAAAPGVAEVVVIGVKDERWGQSVVACVVLQPGASASAERLDAFCRASALADFKRPRRYVFLDELPKSAMNKVLRRQLMQHVSATSSAAVVPAPAVKQRTYAPSGRAIAR train_WT_idx004601 train +nadph CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS MQTVHEMLRRAVSRVPHRWAIVDAARSTFDICRTGETSRNEGSATARLWPQPARPLAVVSGNSVEAVIAVLALHRLQAVPALMNPRLKPAEISELVARGEMARAVVANDAGVMEAIRTRVPSVCVLALDDLVSGSRVPEVAGKSLPPPPCEPEQAGFVFYTSGTTGLPKGAVIPQRAAESRVLFMATQAGLRHGSHNVVLGLMPLYHTIGFFAVLVAAMAFDGTYVVVEEFDAGNVLKLIERERVTAMFATPTHLDALTTAVEQAGARLESLEHVTFAGATMPDTVLERVNRFIPGEKVNIYGTTEAMNSLYMRAVRIAGTVMRPGFFSEVRIVRVGGDVDDGCPTVKRASWRWRRRMRPFQATLTNLRLLQKSFRKAGTGRAICVRDGSGNIVVLGRVDDMIISGGENIHPSEVERILAAAPGVAEVVVIGVKDERWGQSVVACVVLQPGASASAERLDAFCRASALADFKRPRRYVFLDELPKSAMNKVLRRQLMQHVSATSSAAVVPAPAVKQRTYAPSGRAIAR train_WT_idx004602 train +lipoamide Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MQTVHEMLRRAVSRVPHRWAIVDAARSTFDICRTGETSRNEGSATARLWPQPARPLAVVSGNSVEAVIAVLALHRLQAVPALMNPRLKPAEISELVARGEMARAVVANDAGVMEAIRTRVPSVCVLALDDLVSGSRVPEVAGKSLPPPPCEPEQAGFVFYTSGTTGLPKGAVIPQRAAESRVLFMATQAGLRHGSHNVVLGLMPLYHTIGFFAVLVAAMAFDGTYVVVEEFDAGNVLKLIERERVTAMFATPTHLDALTTAVEQAGARLESLEHVTFAGATMPDTVLERVNRFIPGEKVNIYGTTEAMNSLYMRAVRIAGTVMRPGFFSEVRIVRVGGDVDDGCPTVKRASWRWRRRMRPFQATLTNLRLLQKSFRKAGTGRAICVRDGSGNIVVLGRVDDMIISGGENIHPSEVERILAAAPGVAEVVVIGVKDERWGQSVVACVVLQPGASASAERLDAFCRASALADFKRPRRYVFLDELPKSAMNKVLRRQLMQHVSATSSAAVVPAPAVKQRTYAPSGRAIAR train_WT_idx004603 train +ferrileghemoglobin [Mg+2] MQTVHEMLRRAVSRVPHRWAIVDAARSTFDICRTGETSRNEGSATARLWPQPARPLAVVSGNSVEAVIAVLALHRLQAVPALMNPRLKPAEISELVARGEMARAVVANDAGVMEAIRTRVPSVCVLALDDLVSGSRVPEVAGKSLPPPPCEPEQAGFVFYTSGTTGLPKGAVIPQRAAESRVLFMATQAGLRHGSHNVVLGLMPLYHTIGFFAVLVAAMAFDGTYVVVEEFDAGNVLKLIERERVTAMFATPTHLDALTTAVEQAGARLESLEHVTFAGATMPDTVLERVNRFIPGEKVNIYGTTEAMNSLYMRAVRIAGTVMRPGFFSEVRIVRVGGDVDDGCPTVKRASWRWRRRMRPFQATLTNLRLLQKSFRKAGTGRAICVRDGSGNIVVLGRVDDMIISGGENIHPSEVERILAAAPGVAEVVVIGVKDERWGQSVVACVVLQPGASASAERLDAFCRASALADFKRPRRYVFLDELPKSAMNKVLRRQLMQHVSATSSAAVVPAPAVKQRTYAPSGRAIAR train_WT_idx004604 train +ferrileghemoglobin [Mn+2] MQTVHEMLRRAVSRVPHRWAIVDAARSTFDICRTGETSRNEGSATARLWPQPARPLAVVSGNSVEAVIAVLALHRLQAVPALMNPRLKPAEISELVARGEMARAVVANDAGVMEAIRTRVPSVCVLALDDLVSGSRVPEVAGKSLPPPPCEPEQAGFVFYTSGTTGLPKGAVIPQRAAESRVLFMATQAGLRHGSHNVVLGLMPLYHTIGFFAVLVAAMAFDGTYVVVEEFDAGNVLKLIERERVTAMFATPTHLDALTTAVEQAGARLESLEHVTFAGATMPDTVLERVNRFIPGEKVNIYGTTEAMNSLYMRAVRIAGTVMRPGFFSEVRIVRVGGDVDDGCPTVKRASWRWRRRMRPFQATLTNLRLLQKSFRKAGTGRAICVRDGSGNIVVLGRVDDMIISGGENIHPSEVERILAAAPGVAEVVVIGVKDERWGQSVVACVVLQPGASASAERLDAFCRASALADFKRPRRYVFLDELPKSAMNKVLRRQLMQHVSATSSAAVVPAPAVKQRTYAPSGRAIAR train_WT_idx004605 train +nadh Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MFMRYIMVEEQTLKTGSQELEEKADYNMRYYAHLMKLSKEKPAEFWGSLAQDLLDWYEPWKETMRQEDPMTRWFIGGKINASYNAVDRHLNGPRKFKAAVIWESELGERKIVTYQDMFYEVNRWANALRSLGVGKGDRVTIYMPLTPEGIAAMLASARIGAIHSVIFAGFGSQAIADRVEDAKAKVVITADAYPRRGKVVELKKTVDEALNSLGERSPVQHVLVYRRMKTDVNMKEGRDVFFDEVGKYRYVEPERMDSNDPLFILYTSGTTGKPKGIMHSTGGYLTGTAVMLLWSYGLSQENDVLFNTSDIGWIVGHSYITYSPLIMGRTVVIYESAPDYPYPDKWAEIIERYRATTFGTSATALRYFMKYGDEYVKNHDLSSIRIIVTNGEVLNYSPWKWGLEVLGGGKVFMSHQWWQTETGAPNLGYLPGIIYMPMKSGPASGFPLPGNFVEVLDENGNPSAPRVRGYLVMRPPFPPNMMMGMWNDNGERLKKTYFSKFGSLYYPGDFAMVDEDGYIWVLGRADETLKIAAHRIGAGEVESAITSHPSVAEAAVIGVPDSVKGEEVHAFVVLKQGYAPSSELAKDIQSHVRKVMGPIVSPQIHFVDKLPKTRSGKVMRRVIKAVMMGSSAGDLTTIEDEASMDEIKKAVEELKKELKTS train_WT_idx004606 train +nadh CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS MFMRYIMVEEQTLKTGSQELEEKADYNMRYYAHLMKLSKEKPAEFWGSLAQDLLDWYEPWKETMRQEDPMTRWFIGGKINASYNAVDRHLNGPRKFKAAVIWESELGERKIVTYQDMFYEVNRWANALRSLGVGKGDRVTIYMPLTPEGIAAMLASARIGAIHSVIFAGFGSQAIADRVEDAKAKVVITADAYPRRGKVVELKKTVDEALNSLGERSPVQHVLVYRRMKTDVNMKEGRDVFFDEVGKYRYVEPERMDSNDPLFILYTSGTTGKPKGIMHSTGGYLTGTAVMLLWSYGLSQENDVLFNTSDIGWIVGHSYITYSPLIMGRTVVIYESAPDYPYPDKWAEIIERYRATTFGTSATALRYFMKYGDEYVKNHDLSSIRIIVTNGEVLNYSPWKWGLEVLGGGKVFMSHQWWQTETGAPNLGYLPGIIYMPMKSGPASGFPLPGNFVEVLDENGNPSAPRVRGYLVMRPPFPPNMMMGMWNDNGERLKKTYFSKFGSLYYPGDFAMVDEDGYIWVLGRADETLKIAAHRIGAGEVESAITSHPSVAEAAVIGVPDSVKGEEVHAFVVLKQGYAPSSELAKDIQSHVRKVMGPIVSPQIHFVDKLPKTRSGKVMRRVIKAVMMGSSAGDLTTIEDEASMDEIKKAVEELKKELKTS train_WT_idx004608 train +fad Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MTVFSAIPPISCWFTGRTPASWDKTMDMQTSFLDRLFEEGLLIETGVDGLYGRSGQFEDVIAAFERLIDRTGGADGAEAIRFPPGINRAYFEKSGYMKSFPQLAGTVHSFCGCELDHVSLLKSMDEGGDWTKDQKATDIVLTPAACYPLYPTIAKRGALPAGGGLYDIQSYCFRHEPSKDPARQQLFRMREYVCMGTESDVTEFRQTWMDRGVEMMKAVGLDVTIDIANDPFFGRAGKMLANNQRDQNLKFELLIPVTSATNPTACMSFNYHQDAFGQKWGLNLENGDVAHTACVGFGLERIALALFAHHGLDVKKWPAKVVETLWG train_WT_idx004609 train +nadh NCC(=O)O MNIAVLPNSPDTAPQIADPLDHLADKLFHSMGSDGVYARTALYESIVERLAALITSHREAGTEALRFPPVMSRAQLEKSGYLKSFPNLLGCVCGLHGTEREINAAVSRFDAGGDWTTSLSPADLVLSPAACYPVYPIAASRGPLPKGGLRFDVAADCFRREPSKHLDRLQSFRMREYVCIGTPDDVSDFRERWMVRAQAIARDLGLTFRVDYASDPFFGRVGQMKAVSQKQQQLKFELLIPLRSEEQPTACMSFNYHREHFGTTWGIQDANGEPAHTGCVAFGMDRLAVAMFHTHGTDLSAWPAKVRDILGLQPHVAAGAHGEGWR train_WT_idx004610 train +nadph NCC(=O)O MNLAIVEAPADSTPPPADPLDHLADALFHEMGSPGVYGRTALYEDVVERIAAVISRNREPNTEVMRFPPVMNRAQLERSGYLKSFPNLLGCVCGLHGIESEIDAAISRFDAGGDWTESLSPADLVLSPAACYPLYPIAASRGPVPAAGWSFDVAADCFRREPSRHLDRLQSFRMREFVCIGSADHVSAFRERWIIRAQKIARDLGLTFRIDHANDPFFGRVGQMMAVSQKQLSLKFELLVPLRSEERPTACMSFNYHRDHFGTTWGIVDAAGEPAHTACVAFGMDRLAVAMFHTHGKDVALWPIAVRDLLGLAQTDRGAPSAFEEYRCAKEAGS train_WT_idx004611 train +menadione Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MNIAVLPNSPDTAPQIADPLDHLADKLFHSMGSDGVYARTALYESIVERLAALITSHREAGTEALRFPPVMSRAQLEKSGYLKSFPNLLGCVCGLHGTEREINAAVSRFDAGGDWTTSLSPADLVLSPAACYPVYPIAASRGPLPKGGLRFDVAADCFRREPSKHLDRLQSFRMREYVCIGTPDDVSDFRERWMVRAQAIARDLGLTFRVDYASDPFFGRVGQMKAVSQKQQQLKFELLIPLRSEEQPTACMSFNYHREHFGTTWGIQDANGEPAHTGCVAFGMDRLAVAMFHTHGTDLSAWPAKVRDILGLQPHVAAGAHGEGWR train_WT_idx004613 train +nadh O=P([O-])([O-])OP(=O)([O-])[O-] MTVFSAIPPISCWFTGRTPASWDKTMDMQTSFLDRLFEEGLLIETGVDGLYGRSGQFEDVIAAFERLIDRTGGADGAEAIRFPPGINRAYFEKSGYMKSFPQLAGTVHSFCGCELDHVSLLKSMDEGGDWTKDQKATDIVLTPAACYPLYPTIAKRGALPAGGGLYDIQSYCFRHEPSKDPARQQLFRMREYVCMGTESDVTEFRQTWMDRGVEMMKAVGLDVTIDIANDPFFGRAGKMLANNQRDQNLKFELLIPVTSATNPTACMSFNYHQDAFGQKWGLNLENGDVAHTACVGFGLERIALALFAHHGLDVKKWPAKVVETLWG train_WT_idx004614 train +nadh C[C@H](N)C(=O)O MNLAIVEAPADSTPPPADPLDHLADALFHEMGSPGVYGRTALYEDVVERIAAVISRNREPNTEVMRFPPVMNRAQLERSGYLKSFPNLLGCVCGLHGIESEIDAAISRFDAGGDWTESLSPADLVLSPAACYPLYPIAASRGPVPAAGWSFDVAADCFRREPSRHLDRLQSFRMREFVCIGSADHVSAFRERWIIRAQKIARDLGLTFRIDHANDPFFGRVGQMMAVSQKQLSLKFELLVPLRSEERPTACMSFNYHRDHFGTTWGIVDAAGEPAHTACVAFGMDRLAVAMFHTHGKDVALWPIAVRDLLGLAQTDRGAPSAFEEYRCAKEAGS train_WT_idx004615 train +5-(aziridin-1-yl)-2,4-dinitrobenzamide Cc1c(O)ccc2c(O)c(N)c(=O)oc12 MANKDHAPEHYVTRILAEATLDGARPVVRWRDTVITGTQLDRSVRRVVTALREAGVARDHAVAVLTQVNSPWMLIVRYAAHLVGASVVYITGANHGIVTHELPVATRVRMLREAGASVLVFDESNAQLAETVDETVRDKLVLCGLGHPASGTVSVDGRPVDDVSVDFTPEAPELAMVLYTSGTTGQPKGVCRSFGSWNAAALRGAAYPRPVFLTMTAVSQTVAMIVDTVLAAGGSVLLRERFDPADFLRDVGEHRVTETFMGVAQLYAILGHPDARTADLSSLRHVLYLGCPASPERLREAAALLPGVLAQSYGSTEAGRITVLRAADHERPELLATVGRAVPGVTIAIRDPETGHDLPVGEIGEVVVHGPEVMAGYVADPEHTARVIRDGWVHTGDFGSVDERGYVRLFGRMREVVKVQDTRVSPTEVEKVLVGCPGVVDACVYGHRGPDLIEELHAAVVLGTEGAPSFDTLRDHVARAMTPTHAPIRFVRWRRFPINNTGKVNRLRVREVSAEARGDSPDVLVDR train_WT_idx004618 train +2,6-dimethyl-1,4-benzoquinone Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSAEHVLTMLNEHEVKFVDLRFTDTKGKEQHVTIPAHQVNAEFFEEGKMFDGSSIGGWKGINESDMVLMPDASTAVIDPFFADSTLIIRCDILEPGTLQGYDRDPRSIAKRAEDYLRSTGIADTVLFGPEPEFFLFDDIRFGSSISGSHVAIDDIEGAWNSSTQYEGGNKGHRPAVKGGYFPVPPVDSAQDIRSEMCLVMEQMGLVVEAHHHEVATAGQNEVATRFNTMTKKADEIQIYKYVVHNVAHRFGKTATFMPKPMFGDNGSGMHCHMSLSKNGVNLFAGDKYAGLSEQALYYIGGVIKHAKAINALANPTTNSYKRLVPGYEAPVMLAYSARNRSASIRIPVVSSPKARRIEVRFPDPAANPYLCFAALLMAGLDGIKNKIHPGEAMDKNLYDLPPEEAKEIPQVAGSLEEALNELDLDREFLKAGGVFTDEAIDAYIALRREEDDRVRMTPHPVEFELYYSV train_WT_idx004620 train +nadph N MSAEHVLTMLNEHEVKFVDLRFTDTKGKEQHVTIPAHQVNAEFFEEGKMFDGSSIGGWKGINESDMVLMPDASTAVIDPFFADSTLIIRCDILEPGTLQGYDRDPRSIAKRAEDYLRSTGIADTVLFGPEPEFFLFDDIRFGSSISGSHVAIDDIEGAWNSSTQYEGGNKGHRPAVKGGYFPVPPVDSAQDIRSEMCLVMEQMGLVVEAHHHEVATAGQNEVATRFNTMTKKADEIQIYKYVVHNVAHRFGKTATFMPKPMFGDNGSGMHCHMSLSKNGVNLFAGDKYAGLSEQALYYIGGVIKHAKAINALANPTTNSYKRLVPGYEAPVMLAYSARNRSASIRIPVVSSPKARRIEVRFPDPAANPYLCFAALLMAGLDGIKNKIHPGEAMDKNLYDLPPEEAKEIPQVAGSLEEALNELDLDREFLKAGGVFTDEAIDAYIALRREEDDRVRMTPHPVEFELYYSV train_WT_idx004621 train +nadph N[C@@H](CCC(=O)O)C(=O)O MSLLSDLVNLNLTDATGKIIAEYIWIGGSGMDIRSKARTLPGPVTDPSKLPKWNYDGSSTGQAAGEDSEVILYPQAIFKDPFRKGNNILVMCDAYTPAGDPIPTNKRHNAAKIFSHPDVAKEEPWYGIEQEYTLMQKDVNWPIGWPVGGYPGPQGPYYCGVGADKAIGRDIVDAHYKACLYAGIGISGINGEVMPGQWEFQVGPVEGISSGDQVWVARYLLERITEISGVIVSFDPKPVPGDWNGAGAHCNYSTKTMRNDGGLEVIKKAIGKLQLKHKEHIAAYGEGNERRLTGKHETADINTFSWGVANRGASVRVGRDTEKEGKGYFEDRRPASNMDPYVVTSMIAETTILG train_WT_idx004623 train +2,3-dichloro-5,6-dicyano-1,4-benzoquinone N MSSLADLINLDLSDSTDQIIAEYIWIGGSGLDMRSKARTLPGPVTDPSQLPKWNYDGSSTGQAPGDDSEVIIYPQAIFKDPFRRGNNILVMCDAYTPAGEPIPTNKRHAAAKIFEDPSVVAEETWYGIEQEYTLLQKDIKWPVGWPVGGFPGPQGPYYCGVGADKAFGRDIVDSHYKACLYAGINVSGTNGEVMPGQWEFQVGPTVGIAAADQVWVARYILERITELAGVVLSLDPKPIPGDWNGAGAHTNYSTKSMREDGGYEVIKKAIEKLGLRHKEHIAAYGEGNERRLTGKHETADINTFLWGVANRGASIRVGRDTEQAGKGYFEDRRPASNMDPYTVTSMIAESTILWKP train_WT_idx004624 train +hydroquinone Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSSLADLINLDLSDSTDQIIAEYIWIGGSGLDMRSKARTLPGPVTDPSQLPKWNYDGSSTGQAPGDDSEVIIYPQAIFKDPFRRGNNILVMCDAYTPAGEPIPTNKRHAAAKIFEDPSVVAEETWYGIEQEYTLLQKDIKWPVGWPVGGFPGPQGPYYCGVGADKAFGRDIVDSHYKACLYAGINVSGTNGEVMPGQWEFQVGPTVGIAAADQVWVARYILERITELAGVVLSLDPKPIPGDWNGAGAHTNYSTKSMREDGGYEVIKKAIEKLGLRHKEHIAAYGEGNERRLTGKHETADINTFLWGVANRGASIRVGRDTEQAGKGYFEDRRPASNMDPYTVTSMIAESTILWKP train_WT_idx004625 train +nadph Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSSLPHNHHYETHHRGTAEVPFDELIGVTPDGVPVISNGNEAHFSNLESITAACLPLSSFERKAPCKQPYRKMGVKWQCVEFVRRYLASRKAVWMTSLCTAEEVWREENLFVDVRDGRPVEVVRTPNKSTGPAPAVADIVVWGEGPETPFGHVAIVTEVCASCVRVAEQNQGFEKWPEDVPFSREIAMRTTESGEVELLDEDPLLGWVTVQAPFYNFDDGDLADSFRLVVGQGQILRQPFPKHVDVPWLNTGEECDTILKHSLVVDGNMGEGAHAEEGDVPGAFYFLDYDMFCRLGRAASSLHRIAMAATAKVLEDPESTHLLEHYFGVPPEIQPLLRRSWEMTPPMGGRFDFGYDGKNVVMLEYNCDSSGALLECCNTQEKMARFYGVSQGTSTGSFLGAKCVTYFQRLLTNEKVCPQHRLIHFMIDEDDEERYTARCMMGFAEQAGFRTKLCVKLVNFRYRDGPPSNAAPLATPCDHPTIVDGEDEEVLMVWKTWSWDTVLHQYHSQRSSSDAVNTPTLSDILLNNNIRVLEPLWKAVTGSKAILPFMHALAPDHEHMLAASFLPTREIISRHYISKPVNGRAGQNIMMYDPVTSPTELEGAPQQDICEALSQNASARSLLNGSPLPLSQSVDQTNECSPGKFFDSVLVYQQRLFLKKFDGKYFPIFCGWMVGDEFGGVVVREDTSKITKLSSMVVPARVVRDNVPLGVSYSDEGET train_WT_idx004627 train +nadh Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MASAERVPVSFNKPGRVPFGEVQGYAPGHIPAYSNKHDHFFSGERSIDDNVFCGFKYQCVEFARRWLLERKGLVLPDVNWACHIFKLKNVKDAATAEEVPVIAVRNGTEAKPEPDTLIIYPSSDVNTVGHVGAITEVGDDYVCIADQNYRFHKWEASYSYKLKLQHKDGVWTIIDDIDPNDVEIPLGWVTFPGYENRPEGAAPPALHPSLHFQPPEEPYLVRKTYEPTETKANWLDLNDPAEKLFVEEFGMDVSRSRLEETTVNYYECDHEFHLRCIAYGTQLHDYFMEATAQVINDDERLRIFKIPEELWPRMRHSWKYQQTYISGRFDFAYNNETHQMKCFEYNADSASTLLECGRIQQKWAESVGLDKEGTRGSGWAVERNLRTAWATCGATGRVHFLVDDEKEEQYTALYCLQAAEAVGLEGKLCVMYDEFRFNEEGYVVDSDGVRVRNIWKTWMWESAISDYFAAQAERGADWKATPADKVRLCDLMLGKDWDILYFEPMWKLIPSNKAILPIIYHNHPDHPAILRAEYELTDELRAVGYARKPIVGRVGRNVTITDGTGEVHAESGGNFGERDMIYQELFSLTKQDGYYAIIGGWMLGDAFSGTGIREDKSIITGLDSPFAAIRIKINAIPRPLTHKDLDKLAEDE train_WT_idx004628 train +methyl-1,4-benzoquinone N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MTKSALADTKEEPHVPFGEIQGYTPCGVPAYSNGHDGFFSGERSIDGNLFCGFKYQCVEFARRWLYEAKGLVLPDVNWAAHIFDLTEVHDASTATPVPCVKVSNGTAAKPVADSLLIYAVNEDAPWGHVAVITEVGDKWVRIADQNHRFHKWKGTYSAELLLKHEGSVWTVEDHAAEGIFVPLGWVTFPSRPNRNPKEPLVLHESLYFKQPEKPFLRRVVFTPENRKTDWLDLTNEAEAEFYKTFGKEATRGGVYESCYYLMNRELYLNCVRYGTQLHSFFLEATKQVLESDDKLRRFRIPEEYWPRIRHSWKTQPHAITGRFDFVFDENTQEFKCFEYNADSASTLLECAVIQEKWANSVGLDDNATRSSGKFMPQTLVRAWEMTGLKGRVHFLVDDDGEERYTALYVMEKAREAGIDAKLCVMFDEFHFDEKGAVVDSDGIPVTAVWKTWMWETAISDHQAAREQRGAEWKPTPKDKVRLCDILLGNNWDIRVFEPMWKLIPSNKAILPIIYNNHPDHPAILPASYELTDELRRTGYAKKPIVGRVGRNVTVTEPDGKVLAESDGNFSNRDMVYQQLFRIPKRGDYYAILGGWMLGDTYSGTGVREDKKLITGLESPFGPVRIQM train_WT_idx004629 train +9,10-phenanthroquinone NCCCCNCCCN MTKSALADTKEEPHVPFGEIQGYTPCGVPAYSNGHDGFFSGERSIDGNLFCGFKYQCVEFARRWLYEAKGLVLPDVNWAAHIFDLTEVHDASTATPVPCVKVSNGTAAKPVADSLLIYAVNEDAPWGHVAVITEVGDKWVRIADQNHRFHKWKGTYSAELLLKHEGSVWTVEDHAAEGIFVPLGWVTFPSRPNRNPKEPLVLHESLYFKQPEKPFLRRVVFTPENRKTDWLDLTNEAEAEFYKTFGKEATRGGVYESCYYLMNRELYLNCVRYGTQLHSFFLEATKQVLESDDKLRRFRIPEEYWPRIRHSWKTQPHAITGRFDFVFDENTQEFKCFEYNADSASTLLECAVIQEKWANSVGLDDNATRSSGKFMPQTLVRAWEMTGLKGRVHFLVDDDGEERYTALYVMEKAREAGIDAKLCVMFDEFHFDEKGAVVDSDGIPVTAVWKTWMWETAISDHQAAREQRGAEWKPTPKDKVRLCDILLGNNWDIRVFEPMWKLIPSNKAILPIIYNNHPDHPAILPASYELTDELRRTGYAKKPIVGRVGRNVTVTEPDGKVLAESDGNFSNRDMVYQQLFRIPKRGDYYAILGGWMLGDTYSGTGVREDKKLITGLESPFGPVRIQM train_WT_idx004631 train +nadph N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(O)=NCCCCNCCCN=C(O)CN=C(O)[C@H](CS)N=C(O)CC[C@H](N)C(=O)O)C(=O)O MTKSALADTKEEPHVPFGEIQGYTPCGVPAYSNGHDGFFSGERSIDGNLFCGFKYQCVEFARRWLYEAKGLVLPDVNWAAHIFDLTEVHDASTATPVPCVKVSNGTAAKPVADSLLIYAVNEDAPWGHVAVITEVGDKWVRIADQNHRFHKWKGTYSAELLLKHEGSVWTVEDHAAEGIFVPLGWVTFPSRPNRNPKEPLVLHESLYFKQPEKPFLRRVVFTPENRKTDWLDLTNEAEAEFYKTFGKEATRGGVYESCYYLMNRELYLNCVRYGTQLHSFFLEATKQVLESDDKLRRFRIPEEYWPRIRHSWKTQPHAITGRFDFVFDENTQEFKCFEYNADSASTLLECAVIQEKWANSVGLDDNATRSSGKFMPQTLVRAWEMTGLKGRVHFLVDDDGEERYTALYVMEKAREAGIDAKLCVMFDEFHFDEKGAVVDSDGIPVTAVWKTWMWETAISDHQAAREQRGAEWKPTPKDKVRLCDILLGNNWDIRVFEPMWKLIPSNKAILPIIYNNHPDHPAILPASYELTDELRRTGYAKKPIVGRVGRNVTVTEPDGKVLAESDGNFSNRDMVYQQLFRIPKRGDYYAILGGWMLGDTYSGTGVREDKKLITGLESPFGPVRIQM train_WT_idx004632 train +nadh CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(O)=N[C@@H](CCC[C@@H](N)C(=O)O)C(=O)O)C(=O)O MISVTLSQLTDILNGELQGADITLDAVTTDTRKLTPGCLFVALKGERFDAHDFADQAKAGGAGALLVSRPLDIDLPQLIVKDTRLAFGELAAWVRQQVPARVVALTGSSGKTSVKEMTAAILSQCGNTLYTAGNLNNDIGVPMTLLRLTPEYDYAVIELGANHQGEIAWTVSLTRPEAALVNNLAAAHLEGFGSLAGVAKAKGEIFSGLPENGIAIMNADNNDWLNWQSVIGSRKVWRFSPNAANSDFTATNIHVTSHGTEFTLQTPTGSVDVLLPLPGRHNIANALAAAALSMSVGATLDAIKAGLANLKAVPGRLFPIQLAENQLLLDDSYNANVGSMTAAVQVLAEMPGYRVLVVGDMAELGAESEACHVQVGEAAKAAGIDRVLSVGKQSHAISTASGVGEHFADKTALITRLKLLIAEQQVITILVKGSRSAAMEEVVRALQENGTC train_WT_idx004633 train +br- N[C@@H](CCC(=O)O)C(=O)O MALLSQAGGSYTVVPSGVCSKAGTKAVVSGGVRNLDVLRMKEAFGSSYSRSLSTKSMLLHSVKRSKRGHQLIVAASPPTEEAVVATEPLTREDLIAYLASGCKTKDKYRIGTEHEKFGFEVNTLRPMKYDQIAELLNGIAERFEWEKVMEGDKIIGLKQGKQSISLEPGGQFELSGAPLETLHQTCAEVNSHLYQVKAVAEEMGIGFLGIGFQPKWRREDIPIMPKGRYDIMRNYMPKVGTLGLDMMLRTCTVQVNLDFSSEADMIRKFRAGLALQPIATALFANSPFTEGKPNGFLSMRSHIWTDTDKDRTGMLPFVFDDSFGFEQYVDYALDVPMYFAYRKNKYIDCTGMTFRQFLAGKLPCLPGELPSYNDWENHLTTIFPEVRLKRYLEMRGADGGPWRRLCALPAFWVGLLYDDDSLQAILDLTADWTPAEREMLRNKVPVTGLKTPFRDGLLKHVAEDVLKLAKDGLERRGYKEAGFLNAVDEVVRTGVTPAEKLLEMYNGEWGQSVDPVFEELLY train_WT_idx004635 train +nadh N[C@@H](CS)C(=O)O MALLSQAGGSYTVVPSGVCSKAGTKAVVSGGVRNLDVLRMKEAFGSSYSRSLSTKSMLLHSVKRSKRGHQLIVAASPPTEEAVVATEPLTREDLIAYLASGCKTKDKYRIGTEHEKFGFEVNTLRPMKYDQIAELLNGIAERFEWEKVMEGDKIIGLKQGKQSISLEPGGQFELSGAPLETLHQTCAEVNSHLYQVKAVAEEMGIGFLGIGFQPKWRREDIPIMPKGRYDIMRNYMPKVGTLGLDMMLRTCTVQVNLDFSSEADMIRKFRAGLALQPIATALFANSPFTEGKPNGFLSMRSHIWTDTDKDRTGMLPFVFDDSFGFEQYVDYALDVPMYFAYRKNKYIDCTGMTFRQFLAGKLPCLPGELPSYNDWENHLTTIFPEVRLKRYLEMRGADGGPWRRLCALPAFWVGLLYDDDSLQAILDLTADWTPAEREMLRNKVPVTGLKTPFRDGLLKHVAEDVLKLAKDGLERRGYKEAGFLNAVDEVVRTGVTPAEKLLEMYNGEWGQSVDPVFEELLY train_WT_idx004636 train +nadph N[C@@H](CCC(O)=N[C@@H](CS)C(=O)O)C(=O)O MKIQHIIHENQLGLLFQQGSFGLEKESQRVTADGAIVTTPHPAVFGNRRYHPYIQTDFAESQLELITPPTKKLEDTFRWLSVIHEVVQRSLPEEEYIFPLSMPAGLPAEEQIRVAQLDNPEDVAYREYLVKIYGKNKQMVSGIHYNFQLSPDLITRLFRLQNEYQSAVDFQNDLYLKMAKNFLRYQWILLYLLAATPTVESAYFKDGSPLAKGQFVRSLRSSQYGYVNDPEINVSFDSVEKYVESLEHWVSTGKLIAEKEFYSNVRLRGAKKAREFLTTGIQYLEFRLFDLNPFEIYGISLKDAKFIHVFALFMIWMDHTADQEEVELGKARLAEVAFEHPLEKTAYAVEGELVLLELLSMLEQIGAEPELFEIVKEKLTQFTDPSKTVAGRLVRAIEQAGSDQQLGAQLAQQYKAQAFERFYALSAFDNMELSTQALLFDVIQKGIHTEILDENDQFLCLKYGDHIEYVKNGNMTSHDSYISPLIMENKVVTKKVLQKAGFNVPQSVEFTSLEKAVASYALFENRAVVIKPKSTNYGLGITIFQQGVQNREDFAKALEIAFREDKEVMVEDYLVGTEYRFFVLGDETLAVLLRVPANVVGDSVHSVAELVAMKNDHPLRGDGSRTPLKKIALGEIEQLQLKEQGLTIDSIPAKDQLVQLRANSNISTGGDSIDMTDEMHESYKQLAVGITKAMGAAVCGVDLIIPDLKQPATPNLTSWGVIEANFNPMMMMHIFPYAGKSRRLTQNVIKMLFPELE train_WT_idx004637 train +methyl red C[C@@H](N)C(=O)O MNKIKVAIIFGGCSEEHDVSVKSAIEIAANINTEKFDPHYIGITKNGVWKLCKKPCTEWEADSLPAIFSPDRKTHGLLVMKEREYETRRIDVAFPVLHGKCGEDGAIQGLFELSGIPYVGCDIQSSAACMDKSLAYILTKNAGIAVPEFQMIEKGDKPEARTLTYPVFVKPARSGSSFGVTKVNSTEELNAAIEAAGQYDGKILIEQAISGCEVGCAVMGNEDDLIVGEVDQIRLSHGIFRIHQENEPEKGSENAMIIVPADIPVEERNRVQETAKKVYRVLGCRGLARVDLFLQEDGGIVLNEVNTLPGFTSYSRYPRMAAAAGITLPALIDSLITLAIER train_WT_idx004638 train +reactive red 22 CC[C@H](O)C(=O)O MNRIKVAILFGGCSEEHDVSVKSAIEIAANINKEKYEPLYIGITKSGVWKMCEKPCAEWENDNCYSAVLSPDKKMHGLLVKKNHEYEINHVDVAFSALHGKSGEDGSIQGLFELSGIPFVGCDIQSSAICMDKSLTYIVAKNAGIATPAFWVINKDDRPVAATFTYPVFVKPARSGSSFGVKKVNSADELDYAIESARQYDSKILIEQAVSGCEVGCAVLGNSAALVVGEVDQIRLQYGIFRIHQEVEPEKGSENAVITVPADLSAEERGRIQETAKKIYKALGCRGLARVDMFLQDNGRIVLNEVNTLPGFTSYSRYPRMMAAAGIALPELIDRLIVLALKG train_WT_idx004639 train +nitrite C[C@@H](O)C(=O)O MNRIKVAILFGGCSEEHDVSVKSAIEIAANINKEKYEPLYIGITKSGVWKMCEKPCAEWENDNCYSAVLSPDKKMHGLLVKKNHEYEINHVDVAFSALHGKSGEDGSIQGLFELSGIPFVGCDIQSSAICMDKSLTYIVAKNAGIATPAFWVINKDDRPVAATFTYPVFVKPARSGSSFGVKKVNSADELDYAIESARQYDSKILIEQAVSGCEVGCAVLGNSAALVVGEVDQIRLQYGIFRIHQEVEPEKGSENAVITVPADLSAEERGRIQETAKKIYKALGCRGLARVDMFLQDNGRIVLNEVNTLPGFTSYSRYPRMMAAAGIALPELIDRLIVLALKG train_WT_idx004640 train +nitrite C[C@@H](N)C(=O)O MNRIKVAILFGGCSEEHDVSVKSAIEIAANINKEKYEPLYIGITKSGVWKMCEKPCAEWENDNCYSAVLSPDKKMHGLLVKKNHEYEINHVDVAFSALHGKSGEDGSIQGLFELSGIPFVGCDIQSSAICMDKSLTYIVAKNAGIATPAFWVINKDDRPVAATFTYPVFVKPARSGSSFGVKKVNSADELDYAIESARQYDSKILIEQAVSGCEVGCAVLGNSAALVVGEVDQIRLQYGIFRIHQEVEPEKGSENAVITVPADLSAEERGRIQETAKKIYKALGCRGLARVDMFLQDNGRIVLNEVNTLPGFTSYSRYPRMMAAAGIALPELIDRLIVLALKG train_WT_idx004641 train +nitrite Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MLAILYDRIRPDERMLFERAEALGLPYKKVYVPALPMVLGERPKELEGVTVALERCVSQSRGLAAARYLTALGIPVVNRPEVIEACGDKWATSVALAKAGLPQPKTALATDREEALRLMEAFGYPVVLKPVIGSWGRLLAKVTDRAAAEALLEHKEVLGGFQHQLFYIQEYVEKPGRDIRVFVVGERAIAAIYRRSAHWITNTARGGQAENCPLTEEVARLSVKAAEAVGGGVVAVDLFESERGLLVNEVNHTMEFKNSVHTTGVDIPGEILKYAWSLAS train_WT_idx004643 train +methyl viologen N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1 MSLAGKKIVLGVSGGIAAYKTPELVRRLRDRGADVRVAMTEAAKAFITPLSLQAVSGYPVSDSLLDPAAEAAMGHIELGKWADLVILAPATADLIARVAAGMANDLVSTICLATPAPVAVLPAMNQQMYRAAATQHNLEVLASRGLLIWGPDSGSQACGDIGPGRMLDPLTIVDMAVAHFSPVNDLKHLNIMITAGPTREPLDPVRYISNHSSGKMGFAIAAAAARRGANVTLVSGPVSLPTPPFVKRVDVMTALEMEAAVNASVQQQNIFIGCAAVADYRAATVAPEKIKKQATQGDELTIKMVKNPDIVAGVAALKDHRPYVVGFAAETNNVEEYARQKRIRKNLDLICANDVSQPTQGFNSDNNALHLFWQDGDKVLPLERKELLGQLLLDEIVTRYDEKNRR train_WT_idx004644 train +nitrite CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(=O)O MITIEQLLDILKKDHNFREVLDADGYHYHYQGFSFERLSYDSRQVDGKTLFFAKGATFKADYLKEAITNGLQLYISEVDYELGIPVVLVTDIKKAMSLIAMAFYGNPQEKLKLLAFTGTKGKTTAAYFAYHMLKESYKPAMFSTMNTTLDGKTFFKSQLTTPESLDLFAMMAECVTNGMTHLIMEVSSQAYLVDRVYGLTFDVGVFLNISPDHIGPIEHPTFEDYFYHKRLLMENSRAVVINSGMDHFSFLADQVADQEHVFYGPLSDNQITTSQAFSFEAKGQLAGHYDIQLIGHFNQENAMAAGLACLRLGASLADIQKGIAKTRVPGRMEVLTMTNHAKVFVDYAHNGDSLEKLLSVVEEHQTGKLMLILGAPGNKGESRRADFGRVIHQHPNLTVILTADDPNFEDPEDISKEIASHIARPVEIISDREQAIQKAMSLCQGAKDAVIIAGKGADAYQIVKGQQVAYAGDLAIAKHYL train_WT_idx004646 train +urate NCC(=O)O MNTQQLAKLRSIVPEMRRVRHIHFVGIGGAGMGGIAEVLANEGYQISGSDLAPNPVTQQLMNLGATIYFNHRPENVRDASVVVVSSAISADNPEIVAAHEARIPVIRRAEMLAELMRFRHGIAIAGTHGKTTTTAMVSSIYAEAGLDPTFVNGGLVKAAGVHARLGHGRYLIAEADESDASFLHLQPMVAIVTNIEADHMDTYQGDFENLKQTFINFLHNLPFYGRAVMCVDDPVIRELLPRVGRQTTTYGFSEDADVRVEDYQQIGPQGHFTLLRQDKEPMRVTLNAPGRHNALNAAAAVAVATEEGIDDEAILRALESFQGTGRRFDFLGEFPLEPVNGKSGTAMLVDDYGHHPTEVDATIKAARAGWPDKNLVMLFQPHRFTRTRDLYDDFANVLTQVDTLLMLEVYPAGEAPIPGADSRSLCRTIRGRGKIDPILVPDPARVAEMLAPVLTGNDLILVQGAGNIGKIARSLAEIKLKPQTPEEEQHD train_WT_idx004649 train +nadh Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MNTQQLAKLRSIVPEMRRVRHIHFVGIGGAGMGGIAEVLANEGYQISGSDLAPNPVTQQLMNLGATIYFNHRPENVRDASVVVVSSAISADNPEIVAAHEARIPVIRRAEMLAELMRFRHGIAIAGTHGKTTTTAMVSSIYAEAGLDPTFVNGGLVKAAGVHARLGHGRYLIAEADESDASFLHLQPMVAIVTNIEADHMDTYQGDFENLKQTFINFLHNLPFYGRAVMCVDDPVIRELLPRVGRQTTTYGFSEDADVRVEDYQQIGPQGHFTLLRQDKEPMRVTLNAPGRHNALNAAAAVAVATEEGIDDEAILRALESFQGTGRRFDFLGEFPLEPVNGKSGTAMLVDDYGHHPTEVDATIKAARAGWPDKNLVMLFQPHRFTRTRDLYDDFANVLTQVDTLLMLEVYPAGEAPIPGADSRSLCRTIRGRGKIDPILVPDPARVAEMLAPVLTGNDLILVQGAGNIGKIARSLAEIKLKPQTPEEEQHD train_WT_idx004650 train +nadph N[C@H](CCC(=O)O)C(=O)O MADYQGKNVVIIGLGLTGLSCVDFFLARGVTPRVMDTRMTPPGLDKLPEAVERHTGSLNDEWLMAADLIVASPGIALAHPSLSAAADAGIEIVGDIELFCREAQAPIVAITGSNGKSTVTTLVGEMAKAAGVNVGVGGNIGLPALMLLDDECELYVLELSSFQLETTSSLQAVAATILNVTEDHMDRYPFGLQQYRAAKLRIYENAKVCVVNADDALTMPIRGADERCVSFGVNMGDYHLNHQQGETWLRVKGEKVLNVKEMKLSGQHNYTNALAALALADAAGLPRASSLKALTTFTGLPHRFEVVLEHNGVRWINDSKATNVGSTEAALNGLHVDGTLHLLLGGDGKSADFSPLARYLNGDNVRLYCFGRDGAQLAALRPEVAEQTETMEQAMRLLAPRVQPGDMVLLSPACASLDQFKNFEQRGNEFARLAKELG train_WT_idx004651 train +coa-disulfide Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MADYQGKNVVIIGLGLTGLSCVDFFLARGVTPRVMDTRMTPPGLDKLPEAVERHTGSLNDEWLMAADLIVASPGIALAHPSLSAAADAGIEIVGDIELFCREAQAPIVAITGSNGKSTVTTLVGEMAKAAGVNVGVGGNIGLPALMLLDDECELYVLELSSFQLETTSSLQAVAATILNVTEDHMDRYPFGLQQYRAAKLRIYENAKVCVVNADDALTMPIRGADERCVSFGVNMGDYHLNHQQGETWLRVKGEKVLNVKEMKLSGQHNYTNALAALALADAAGLPRASSLKALTTFTGLPHRFEVVLEHNGVRWINDSKATNVGSTEAALNGLHVDGTLHLLLGGDGKSADFSPLARYLNGDNVRLYCFGRDGAQLAALRPEVAEQTETMEQAMRLLAPRVQPGDMVLLSPACASLDQFKNFEQRGNEFARLAKELG train_WT_idx004652 train +coa-disulfide CC(O)=N[C@H]1C(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(=O)O MADYQGKNVVIIGLGLTGLSCVDFFLARGVTPRVMDTRMTPPGLDKLPEAVERHTGSLNDEWLMAADLIVASPGIALAHPSLSAAADAGIEIVGDIELFCREAQAPIVAITGSNGKSTVTTLVGEMAKAAGVNVGVGGNIGLPALMLLDDECELYVLELSSFQLETTSSLQAVAATILNVTEDHMDRYPFGLQQYRAAKLRIYENAKVCVVNADDALTMPIRGADERCVSFGVNMGDYHLNHQQGETWLRVKGEKVLNVKEMKLSGQHNYTNALAALALADAAGLPRASSLKALTTFTGLPHRFEVVLEHNGVRWINDSKATNVGSTEAALNGLHVDGTLHLLLGGDGKSADFSPLARYLNGDNVRLYCFGRDGAQLAALRPEVAEQTETMEQAMRLLAPRVQPGDMVLLSPACASLDQFKNFEQRGNEFARLAKELG train_WT_idx004653 train +nad+ CC(=O)[O-] MADYQGKNVVIIGLGLTGLSCVDFFLARGVTPRVMDTRMTPPGLDKLPEAVERHTGSLNDEWLMAADLIVASPGIALAHPSLSAAADAGIEIVGDIELFCREAQAPIVAITGSNGKSTVTTLVGEMAKAAGVNVGVGGNIGLPALMLLDDECELYVLELSSFQLETTSSLQAVAATILNVTEDHMDRYPFGLQQYRAAKLRIYENAKVCVVNADDALTMPIRGADERCVSFGVNMGDYHLNHQQGETWLRVKGEKVLNVKEMKLSGQHNYTNALAALALADAAGLPRASSLKALTTFTGLPHRFEVVLEHNGVRWINDSKATNVGSTEAALNGLHVDGTLHLLLGGDGKSADFSPLARYLNGDNVRLYCFGRDGAQLAALRPEVAEQTETMEQAMRLLAPRVQPGDMVLLSPACASLDQFKNFEQRGNEFARLAKELG train_WT_idx004655 train +nad+ CC(N)C(N)CCCCCC(=O)[O-] MSKRYFVTGTDTEVGKTVASCALLQAAKAAGYRTAGYKPVASGSEKTPEGLRNSDALALQRNSSLQLDYATVNPYTFAEPTSPHIISAQEGRPIESLVMSAGLRALEQQADWVLVEGAGGWFTPLSDTFTFADWVTQEQLPVILVVGVKLGCINHAMLTAQVIQHAGLTLAGWVANDVTPPGKRHAEYMTTLTRMIPAPLLGEIPWLAENPENAATGKYINLALL train_WT_idx004657 train +nad+ Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSKRYFVTGTDTEVGKTVASCALLQAAKAAGYRTAGYKPVASGSEKTPEGLRNSDALALQRNSSLQLDYATVNPYTFAEPTSPHIISAQEGRPIESLVMSAGLRALEQQADWVLVEGAGGWFTPLSDTFTFADWVTQEQLPVILVVGVKLGCINHAMLTAQVIQHAGLTLAGWVANDVTPPGKRHAEYMTTLTRMIPAPLLGEIPWLAENPENAATGKYINLALL train_WT_idx004658 train +nad+ N=C(O)OP(=O)(O)O MLDKIVIANRGEIALRILRACKELGIKTVAVHSSADRDLKHVLLADETVCIGPAPSVKSYLNIPAIISAAEITGAVAIHPGYGFLSENANFAEQVERSGFIFIGPKAETIRLMGDKVSAIAAMKKAGVPCVPGSDGPLGDDMDKNRAIAKRIGYPVIIKASGGGGGRGMRVVRGDAELAQSISMTRAEAKAAFSNDMVYMEKYLENPRHVEIQVLADGQGNAIYLAERDCSMQRRHQKVVEEAPAPGITPELRRYIGERCAKACVDIGYRGAGTFEFLFENGEFYFIEMNTRIQVEHPVTEMITGVDLIKEQLRIAAGQPLSIKQEEVHVRGHAVECRINAEDPNTFLPSPGKITRFHAPGGFGVRWESHIYAGYTVPPYYDSMIGKLICYGENRDVAIARMKNALQELIIDGIKTNVDLQIRIMNDENFQHGGTNIHYLEKKLGLQEK train_WT_idx004659 train +nad+ Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MLDKIVIANRGEIALRILRACKELGIKTVAVHSSADRDLKHVLLADETVCIGPAPSVKSYLNIPAIISAAEITGAVAIHPGYGFLSENANFAEQVERSGFIFIGPKAETIRLMGDKVSAIAAMKKAGVPCVPGSDGPLGDDMDKNRAIAKRIGYPVIIKASGGGGGRGMRVVRGDAELAQSISMTRAEAKAAFSNDMVYMEKYLENPRHVEIQVLADGQGNAIYLAERDCSMQRRHQKVVEEAPAPGITPELRRYIGERCAKACVDIGYRGAGTFEFLFENGEFYFIEMNTRIQVEHPVTEMITGVDLIKEQLRIAAGQPLSIKQEEVHVRGHAVECRINAEDPNTFLPSPGKITRFHAPGGFGVRWESHIYAGYTVPPYYDSMIGKLICYGENRDVAIARMKNALQELIIDGIKTNVDLQIRIMNDENFQHGGTNIHYLEKKLGLQEK train_WT_idx004660 train +nad+ O=C([O-])O MLDKIVIANRGEIALRILRACKELGIKTVAVHSSADRDLKHVLLADETVCIGPAPSVKSYLNIPAIISAAEITGAVAIHPGYGFLSENANFAEQVERSGFIFIGPKAETIRLMGDKVSAIAAMKKAGVPCVPGSDGPLGDDMDKNRAIAKRIGYPVIIKASGGGGGRGMRVVRGDAELAQSISMTRAEAKAAFSNDMVYMEKYLENPRHVEIQVLADGQGNAIYLAERDCSMQRRHQKVVEEAPAPGITPELRRYIGERCAKACVDIGYRGAGTFEFLFENGEFYFIEMNTRIQVEHPVTEMITGVDLIKEQLRIAAGQPLSIKQEEVHVRGHAVECRINAEDPNTFLPSPGKITRFHAPGGFGVRWESHIYAGYTVPPYYDSMIGKLICYGENRDVAIARMKNALQELIIDGIKTNVDLQIRIMNDENFQHGGTNIHYLEKKLGLQEK train_WT_idx004661 train +nad+ N=C(O)CC[C@H](N)C(=O)O MSTKYIFVTGGGTSSMGKGIVAASLGRLLKNRGLKVTVQKFDPYLNIDPGTMSPYQHGEVFVTDDGAETDLDLGHYERFIDINLNKYSNVTSGKVYSEILRKERKGEYLGATVQMVPHVTNMLKEKIKRAATTTDADIIITEVGGTVGDMESLPFIEALRQMKAEVGADNVMYIHTVPILHLRAAGELKTKIAQNATKTLREYGIQANMLVLRSEVPITTEMRDKIAMFCDVAPEAVIQSLDVEHLYQIPLNLQAQNMDQIVCDHLKLDAPKADMTEWSAMVDHVMNLKKKVKIALVGKYVELPDAYISVTEALKHAGYSSDAEVDINWVNANDVTDENVAELVGDAAGIIVPGGFGHRGTEGKIAAIKYARENDVPMLGICLGMQLTAVEFARNVLGLEGAHSFELDPETKYPVIDIMRDQVDVEDMGGTLRLGLYPAKLKNGSRAKAAYNDAEVVQRRHRHRYEFNNKFREDFEKAGFVFSGVSPDNRLVEIVELSDKKFFVACQYHPELQSRPNRPEELYTEFIRVAVENSK train_WT_idx004662 train +nad+ N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 MSTKYIFVTGGGTSSMGKGIVAASLGRLLKNRGLKVTVQKFDPYLNIDPGTMSPYQHGEVFVTDDGAETDLDLGHYERFIDINLNKYSNVTSGKVYSEILRKERKGEYLGATVQMVPHVTNMLKEKIKRAATTTDADIIITEVGGTVGDMESLPFIEALRQMKAEVGADNVMYIHTVPILHLRAAGELKTKIAQNATKTLREYGIQANMLVLRSEVPITTEMRDKIAMFCDVAPEAVIQSLDVEHLYQIPLNLQAQNMDQIVCDHLKLDAPKADMTEWSAMVDHVMNLKKKVKIALVGKYVELPDAYISVTEALKHAGYSSDAEVDINWVNANDVTDENVAELVGDAAGIIVPGGFGHRGTEGKIAAIKYARENDVPMLGICLGMQLTAVEFARNVLGLEGAHSFELDPETKYPVIDIMRDQVDVEDMGGTLRLGLYPAKLKNGSRAKAAYNDAEVVQRRHRHRYEFNNKFREDFEKAGFVFSGVSPDNRLVEIVELSDKKFFVACQYHPELQSRPNRPEELYTEFIRVAVENSK train_WT_idx004663 train +nad+ O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSTKYIFVTGGGTSSMGKGIVAASLGRLLKNRGLKVTVQKFDPYLNIDPGTMSPYQHGEVFVTDDGAETDLDLGHYERFIDINLNKYSNVTSGKVYSEILRKERKGEYLGATVQMVPHVTNMLKEKIKRAATTTDADIIITEVGGTVGDMESLPFIEALRQMKAEVGADNVMYIHTVPILHLRAAGELKTKIAQNATKTLREYGIQANMLVLRSEVPITTEMRDKIAMFCDVAPEAVIQSLDVEHLYQIPLNLQAQNMDQIVCDHLKLDAPKADMTEWSAMVDHVMNLKKKVKIALVGKYVELPDAYISVTEALKHAGYSSDAEVDINWVNANDVTDENVAELVGDAAGIIVPGGFGHRGTEGKIAAIKYARENDVPMLGICLGMQLTAVEFARNVLGLEGAHSFELDPETKYPVIDIMRDQVDVEDMGGTLRLGLYPAKLKNGSRAKAAYNDAEVVQRRHRHRYEFNNKFREDFEKAGFVFSGVSPDNRLVEIVELSDKKFFVACQYHPELQSRPNRPEELYTEFIRVAVENSK train_WT_idx004664 train +nad+ Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSTKYIFVTGGGTSSMGKGIVAASLGRLLKNRGLKVTVQKFDPYLNIDPGTMSPYQHGEVFVTDDGAETDLDLGHYERFIDINLNKYSNVTSGKVYSEILRKERKGEYLGATVQMVPHVTNMLKEKIKRAATTTDADIIITEVGGTVGDMESLPFIEALRQMKAEVGADNVMYIHTVPILHLRAAGELKTKIAQNATKTLREYGIQANMLVLRSEVPITTEMRDKIAMFCDVAPEAVIQSLDVEHLYQIPLNLQAQNMDQIVCDHLKLDAPKADMTEWSAMVDHVMNLKKKVKIALVGKYVELPDAYISVTEALKHAGYSSDAEVDINWVNANDVTDENVAELVGDAAGIIVPGGFGHRGTEGKIAAIKYARENDVPMLGICLGMQLTAVEFARNVLGLEGAHSFELDPETKYPVIDIMRDQVDVEDMGGTLRLGLYPAKLKNGSRAKAAYNDAEVVQRRHRHRYEFNNKFREDFEKAGFVFSGVSPDNRLVEIVELSDKKFFVACQYHPELQSRPNRPEELYTEFIRVAVENSK train_WT_idx004665 train +nadh Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MRKHPQTATKHLFVSGGVASSLGKGLTASSLGQLLTARGLHVTMQKLDPYLNVDPGTMNPFQHGEVFVTEDGAETDLDVGHYERFLDRNLPGSANVTTGQVYSTVIAKERRGEYLGDTVQVIPHITDEIKRRILAMAQPDADGNRPDVVITEIGGTVGDIESQPFLEAARQVRHYLGREDVFFLHVSLVPYLAPSGELKTKPTQHSVAALRSIGITPDALILRCDRDVPEALKNKIALMCDVDIDGVISTPDAPSIYDIPKVLHREELDAFVVRRLNLPFRDVDWTEWDDLLRRVHEPHETVRIALVGKYVELSDAYLSVAEALRAGGFKHRAKVEICWVASDGCETTSGAAAALGDVHGVLIPGGFGIRGIEGKIGAIAYARARGLPVLGLCLGLQCIVIEAARSVGLTNANSAEFDPDTPDPVIATMPDQEEIVAGEADLGGTMRLGSYPAVLEPDSVVAQAYQTTQVSERHRHRYEVNNAYRDKIAESGLRFSGTSPDGHLVEFVEYPPDRHPFVVGTQAHPELKSRPTRPHPLFVAFVGAAIDYKAGELLPVEIPEIPEHTPNGSSHRDGVGQPLPEPASRG train_WT_idx004666 train +nadh N MTTNYIFVTGGVVSSLGKGIAAASLAAILEARGLNVTIMKLDPYINVDPGTMSPIQHGEVFVTEDGAETDLDLGHYERFIRTKMSRRNNFTTGRIYSDVLRKERRGDYLGATVQVIPHITNAIKERVLEGGEGHDVVLVEIGGTVGDIESLPFLEAIRQMAVEIGREHTLFMHLTLVPYMAASGEVKTKPTQHSVKELLSIGIQPDILICRSDRAVPANERAKIALFCNVPEKAVISLKDVDSIYKIPGLLKSQGLDDYICKRFSLNCPEANLSEWEQVIFEEANPVSEVTIGMVGKYIELPDAYKSVIEALKHGGLKNRVSVNIKLIDSQDVETRGVEILKGLDAILVPGGFGYRGVEGMITTARFARENNIPYLGICLGMQVALIDYARHVANMENANSTEFVPDCKYPVVALITEWRDENGNVEVRSEKSDLGGTMRLGAQQCQLVDDSLVRQLYNAPTIVERHRHRYEVNNMLLKQIEDAGLRVAGRSGDDQLVEIIEVPNHPWFVACQFHPEFTSTPRDGHPLFAGFVKAASEFQKRQAK train_WT_idx004667 train +nadh N=C(O)CC[C@H](N)C(=O)O MTTNYIFVTGGVVSSLGKGIAAASLAAILEARGLNVTIMKLDPYINVDPGTMSPIQHGEVFVTEDGAETDLDLGHYERFIRTKMSRRNNFTTGRIYSDVLRKERRGDYLGATVQVIPHITNAIKERVLEGGEGHDVVLVEIGGTVGDIESLPFLEAIRQMAVEIGREHTLFMHLTLVPYMAASGEVKTKPTQHSVKELLSIGIQPDILICRSDRAVPANERAKIALFCNVPEKAVISLKDVDSIYKIPGLLKSQGLDDYICKRFSLNCPEANLSEWEQVIFEEANPVSEVTIGMVGKYIELPDAYKSVIEALKHGGLKNRVSVNIKLIDSQDVETRGVEILKGLDAILVPGGFGYRGVEGMITTARFARENNIPYLGICLGMQVALIDYARHVANMENANSTEFVPDCKYPVVALITEWRDENGNVEVRSEKSDLGGTMRLGAQQCQLVDDSLVRQLYNAPTIVERHRHRYEVNNMLLKQIEDAGLRVAGRSGDDQLVEIIEVPNHPWFVACQFHPEFTSTPRDGHPLFAGFVKAASEFQKRQAK train_WT_idx004668 train +nadh O=P([O-])([O-])[O-] MAAEQDPEARAAARPLLTDLYQATMALGYWRAGRARDAAEFELFFRRCPFGGAFALAAGLRDCVRFLRAFRLRDADVQFLASVLPPDTDPAFFEHLRALDCSEVTVRALPEGSLAFPGVPLLQVSGPLLVVQLLETPLLCLVSYASLVATNAARLRLIAGPEKRLLEMGLRRAQGPDGGLTASTYSYLGGFDSSSNVLAGQLRGVPVAGTLAHSFVTSFSGSEVPPDPMLAPAAGEGPGVDLAAKAQVWLEQVCAHLGLGVQEPHPGERAAFVAYALAFPRAFQGLLDTYSVWRSGLPNFLAVALALGELGYRAVGVRLDSGDLLQQAQEIRKVFRAAAAQFQVPWLESVLIVVSNNIDEEALARLAQEGSEVNVIGIGTSVVTCPQQPSLGGVYKLVAVGGQPRMKLTEDPEKQTLPGSKAAFRLLGSDGSPLMDMLQLAEEPVPQAGQELRVWPPGAQEPCTVRPAQVEPLLRLCLQQGQLCEPLPSLAESRALAQLSLSRLSPEHRRLRSPAQYQVVLSERLQALVNSLCAGQSP train_WT_idx004670 train +nadh N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2 MATRKLHCVWPVPADIDIAQSVDAQPITSIAEAAGILLSELSPYGSTRAKVKLSVLKRLEGCPNGKYVVVAGMNPTPLGEGKSTTTIGLAQALGAHLHRRCFACIRQPSQGPTFGIKGGAAGGGYSQVIPMEDFNLHGTGDIHAITAANNLLAAALDTRIFHERTQDDAALYRRLTDELKTFTPIMQKRLDKLGIRKTDPKSLTEEERVCFARLDVDPGTISWRRVTDVNDRFLRDIEIGMGKAEKGISRRTGFDISVASEVMAILALVDDLADMRQRLGAIQVAKSKTGASVTAEDVGCAGAMAVLMKDAVEPTLMQTLEGTPVLVHAGPFGNIAHGNSSVVADRIALKLAGADGFVLTEAGFGADMGCEKFFNIKCRTSGLKPDAAVLVATVRALKYHGGVEPKDAAKENADALRAGLSNLVRHIQNIRKFGVPVVVALNRFSTDTEAELALVKELATQEGDAADVVVTDHWSKGGAGAVGLAQALIRVTETAPSNFQLLYPSNASLKEKIETVCREIYGAAGVEYLNDTEEKLADFEKMGYGDFPVCMAKTQYSFSHNPELRGAPTGFTVPIRDVRVNCGAKFVFPLLGDISTMPGLPTRPAYYNIDIDCETGRIVGLS train_WT_idx004671 train +dihydrolipoamide O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O MGNNVVVLGTQWGDEGKGKIVDLLTERAKYVVRYQGGHNAGHTLVINGEKTVLHLIPSGILRENVTSIIGNGVVLSPAALMKEMKELEDRGIPVRERLLLSEACPLILDYHVALDNAREKARGAKAIGTTGRGIGPAYEDKVARRGLRVGDLFDKETFAEKLKEVMEYHNFQLVNYYKAEAVDYQKVLDDTMAVADILTSMVVDVSDLLDQARQRGDFVMFEGAQGTLLDIDHGTYPYVTSSNTTAGGVATGSGLGPRYVDYVLGILKAYSTRVGAGPFPTELFDETGEFLCKQGNEFGATTGRRRRTGWLDTVAVRRAVQLNSLSGFCLTKLDVLDGLKEVKLCVAYRMPDGREVTTTPLAADDWKGVEPIYETMPGWSESTFGVKDRSGLPQAALNYIKRIEELTGVPIDIISTGPDRTETMILRDPFDA train_WT_idx004672 train +dihydrolipoamide N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 MGNNVVVLGTQWGDEGKGKIVDLLTERAKYVVRYQGGHNAGHTLVINGEKTVLHLIPSGILRENVTSIIGNGVVLSPAALMKEMKELEDRGIPVRERLLLSEACPLILDYHVALDNAREKARGAKAIGTTGRGIGPAYEDKVARRGLRVGDLFDKETFAEKLKEVMEYHNFQLVNYYKAEAVDYQKVLDDTMAVADILTSMVVDVSDLLDQARQRGDFVMFEGAQGTLLDIDHGTYPYVTSSNTTAGGVATGSGLGPRYVDYVLGILKAYSTRVGAGPFPTELFDETGEFLCKQGNEFGATTGRRRRTGWLDTVAVRRAVQLNSLSGFCLTKLDVLDGLKEVKLCVAYRMPDGREVTTTPLAADDWKGVEPIYETMPGWSESTFGVKDRSGLPQAALNYIKRIEELTGVPIDIISTGPDRTETMILRDPFDA train_WT_idx004673 train +dihydrolipoamide N[C@@H](CC(=O)O)C(=O)O MSLSTLSHPAAAAAGSGKSLFPAGPAAQSVHFPKARLPVPAAVSAATAAVHAEDRVSSLTQVSGVLGSQWGDEGKGKLVDVLAPRFDIVARCQGGANAGHTIYNSEGKKFALHLVPSGILHEGTLCVVGNGAVIHVPGFFGEIDGLESNGVRCGGRILVSDRAHLLFDLHQAVDGLREAELENSFIGTTKRGIGPCYSSKVTRNGLRVCDLRHMDTFGDKLDILFKDAASRFQGFQYSKSLLKEEVERYKKFADRLEPFIADTVHVLNESIKQKKKILVEGGQATMLDIDFGTYPFVTSSSPSAGGICTGLGIAPRAIGDLIGVVKAYTSRVGSGPFPTELFGEEGDRLRKAGMEFGTTTGRPRRCGWLDIVALKHSCQINGFSSLNLTKLDVLSGLSEIKVGVSYTQTDGQKLQSFPGDLDTLEQVQVNYEVLPGWQSDISSVRRYDELPQAARLYVERIEELVGVPVHYIGVGPGRDALIYK train_WT_idx004674 train +dihydrolipoamide O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O MSLSTLSHPAAAAAGSGKSLFPAGPAAQSVHFPKARLPVPAAVSAATAAVHAEDRVSSLTQVSGVLGSQWGDEGKGKLVDVLAPRFDIVARCQGGANAGHTIYNSEGKKFALHLVPSGILHEGTLCVVGNGAVIHVPGFFGEIDGLESNGVRCGGRILVSDRAHLLFDLHQAVDGLREAELENSFIGTTKRGIGPCYSSKVTRNGLRVCDLRHMDTFGDKLDILFKDAASRFQGFQYSKSLLKEEVERYKKFADRLEPFIADTVHVLNESIKQKKKILVEGGQATMLDIDFGTYPFVTSSSPSAGGICTGLGIAPRAIGDLIGVVKAYTSRVGSGPFPTELFGEEGDRLRKAGMEFGTTTGRPRRCGWLDIVALKHSCQINGFSSLNLTKLDVLSGLSEIKVGVSYTQTDGQKLQSFPGDLDTLEQVQVNYEVLPGWQSDISSVRRYDELPQAARLYVERIEELVGVPVHYIGVGPGRDALIYK train_WT_idx004675 train +dihydrolipoamide N[C@@H](CC(=O)O)C(=O)O MGNNVVVLGTQWGDEGKGKIVDLLTERAKYVVRYQGGHNAGHTLVINGEKTVLHLIPSGILRENVTSIIGNGVVLSPAALMKEMKELEDRGIPVRERLLLSEACPLILDYHVALDNAREKARGAKAIGTTGRGIGPAYEDKVARRGLRVGDLFDKETFAEKLKEVMEYHNFQLVNYYKAEAVDYQKVLDDTMAVADILTSMVVDVSDLLDQARQRGDFVMFEGAQGTLLDIDHGTYPYVTSSNTTAGGVATGSGLGPRYVDYVLGILKAYSTRVGAGPFPTELFDETGEFLCKQGNEFGATTGRRRRTGWLDTVAVRRAVQLNSLSGFCLTKLDVLDGLKEVKLCVAYRMPDGREVTTTPLAADDWKGVEPIYETMPGWSESTFGVKDRSGLPQAALNYIKRIEELTGVPIDIISTGPDRTETMILRDPFDA train_WT_idx004676 train +dihydrolipoamide [Mg+2] MLNDKQSVENIPRILISADRSSSGKTTISMGLMAALVSRGYKVQPFKVALDYIDPSYHTEITGRFCRNLDGYLMDENGILDVYTHACEAGEKADIAIIEGVRGLYEGFESLSDLGSTAQIAKILNCPVIFVINARSITRSSAALINGYRNFDPDVEIAGVILNNIGSRRHAKKAKEAIEYYTGVPVIGIVPRDPAMQISMRHLGLMPALEGRRRLGDGGFEARLRGIEEIINKGIDVDRFMEIAKSAKALKSPENSVFSSVSDPGAPRPKIGVALDEAFNFYYRDNIDLLNLAGAEIVYFSPVKDASLPEVDGLYIGGGYPELFAAELEANESMRQDIKKASAAGMPIYAECGGLMYLTEKISTGVPGKGTYHDASMPESTYSMVGALPGHTIMGQTRVVSYNIGTLNKDCLLGKKYNSFKGHEFHHSEIREIPEDAEFAITLSRGTGIKNGMDGLISGNTLGSYAHLHGVAYREFASSLVEAARNFRDSRVLP train_WT_idx004677 train +nad+ N=C(O)CC[C@H](N)C(=O)O MIKSALLVLEDGTQFHGRAIGATGSAVGEVVFNTSMTGYQEILTDPSYSRQIVTLTYPHIGNVGTNDADEESSQVHAQGLVIRDLPLIASNFRNTEDLSSYLKRHNIVAIADIDTRKLTRLLREKGAQNGCIIAGDNPDAALALEKARAFPGLNGMDLAKEVTTAEAYSWTQGSWTLTGGLPEAKKEDELPFHVVAYDFGAKRNILRMLVDRGCRLTIVPAQTSAEDVLKMNPDGIFLSNGPGDPAPCDYAITAIQKFLETDIPVFGICLGHQLLALASGAKTVKMKFGHHGGNHPVKDVEKNVVMITAQNHGFAVDEATLPANLRVTHKSLFDGTLQGIHRTDKPAFSFQGHPEASPGPHDAAPLFDHFIELIEQYRKTAK train_WT_idx004678 train +dihydrolipoamide N=C(O)OP(=O)(O)O MIKSALLVLEDGTQFHGRAIGATGSAVGEVVFNTSMTGYQEILTDPSYSRQIVTLTYPHIGNVGTNDADEESSQVHAQGLVIRDLPLIASNFRNTEDLSSYLKRHNIVAIADIDTRKLTRLLREKGAQNGCIIAGDNPDAALALEKARAFPGLNGMDLAKEVTTAEAYSWTQGSWTLTGGLPEAKKEDELPFHVVAYDFGAKRNILRMLVDRGCRLTIVPAQTSAEDVLKMNPDGIFLSNGPGDPAPCDYAITAIQKFLETDIPVFGICLGHQLLALASGAKTVKMKFGHHGGNHPVKDVEKNVVMITAQNHGFAVDEATLPANLRVTHKSLFDGTLQGIHRTDKPAFSFQGHPEASPGPHDAAPLFDHFIELIEQYRKTAK train_WT_idx004679 train +2-oxoglutarate O=C=O MIKSALLVLEDGTQFHGRAIGATGSAVGEVVFNTSMTGYQEILTDPSYSRQIVTLTYPHIGNVGTNDADEESSQVHAQGLVIRDLPLIASNFRNTEDLSSYLKRHNIVAIADIDTRKLTRLLREKGAQNGCIIAGDNPDAALALEKARAFPGLNGMDLAKEVTTAEAYSWTQGSWTLTGGLPEAKKEDELPFHVVAYDFGAKRNILRMLVDRGCRLTIVPAQTSAEDVLKMNPDGIFLSNGPGDPAPCDYAITAIQKFLETDIPVFGICLGHQLLALASGAKTVKMKFGHHGGNHPVKDVEKNVVMITAQNHGFAVDEATLPANLRVTHKSLFDGTLQGIHRTDKPAFSFQGHPEASPGPHDAAPLFDHFIELIEQYRKTAK train_WT_idx004681 train +2-oxoglutarate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MIKSALLVLEDGTQFHGRAIGATGSAVGEVVFNTSMTGYQEILTDPSYSRQIVTLTYPHIGNVGTNDADEESSQVHAQGLVIRDLPLIASNFRNTEDLSSYLKRHNIVAIADIDTRKLTRLLREKGAQNGCIIAGDNPDAALALEKARAFPGLNGMDLAKEVTTAEAYSWTQGSWTLTGGLPEAKKEDELPFHVVAYDFGAKRNILRMLVDRGCRLTIVPAQTSAEDVLKMNPDGIFLSNGPGDPAPCDYAITAIQKFLETDIPVFGICLGHQLLALASGAKTVKMKFGHHGGNHPVKDVEKNVVMITAQNHGFAVDEATLPANLRVTHKSLFDGTLQGIHRTDKPAFSFQGHPEASPGPHDAAPLFDHFIELIEQYRKTAK train_WT_idx004682 train +2-oxoglutarate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MVTVGNYCEAEGPVGPAWMQDGLSPCFFFTLVPSTRMALGTLALVLALPCRRRERPAGADSLSWGAGPRISPYVLQLLLATLQAALPLAGLAGRVGTARGAPLPSYLLLASVLESLAGACGLWLLVVERSQARQRLAMGIWIKFRHSPGLLLLWTVAFAAENLALVSWNSPQWWWARADLGQQVQFSLWVLRYVVSGGLFVLGLWAPGLRPQSYTLQVHEEDQDVERSQVRSAAQQSTWRDFGRKLRLLSGYLWPRGSPALQLVVLICLGLMGLERALNVLVPIFYRNIVNLLTEKAPWNSLAWTVTSYVFLKFLQGGGTGSTGFVSNLRTFLWIRVQQFTSRRVELLIFSHLHELSLRWHLGRRTGEVLRIADRGTSSVTGLLSYLVFNVIPTLADIIIGIIYFSMFFNAWFGLIVFLCMSLYLTLTIVVTEWRTKFRRAMNTQENATRARAVDSLLNFETVKYYNAESYEVERYREAIIKYQGLEWKSSASLVLLNQTQNLVIGLGLLAGSLLCAYFVTEQKLQVGDYVLFGTYIIQLYMPLNWFGTYYRMIQTNFIDMENMFDLLKEETEVKDLPGAGPLRFQKGRIEFENVHFSYADGRETLQDVSFTVMPGQTLALVGPSGAGKSTILRLLFRFYDISSGCIRIDGQDISQVTQASLRSHIGVVPQDTVLFNDTIADNIRYGRVTAGNDEVEAAAQAAGIHDAIMAFPEGYRTQVGERGLKLSGGEKQRVAIARTILKAPGIILLDEATSALDTSNERAIQASLAKVCANRTTIVVAHRLSTVVNADQILVIKDGCIVERGRHEALLSRGGVYADMWQLQQGQEETSEDTKPQTMER train_WT_idx004683 train +lipoamide C/C=C/CO MSIIKSYAAKEAGSELELYEYDAGELRPEDVEVQVDYCGICHSDLSMIDNEWGFSQYPLVAGHEVIGRVAALGSAAQEKGVKVGQRVGVGWTARSCGHCDACISGNQINCLEGAVATILNRGGFAEKLRADWQWVIPLPESIDIESAGPLLCGGITVFKPLLMHHITATSRVGVIGIGGLGHIAIKLLHAMGCEVTAFSSNPSKEQEVLAMGADKVVNSRDPDALNALAGQFDLIINTVNVDLDWQPYFEALAYGGHFHTVGAVMKPLPVPAFTLIAGDRSISGSATGTPYELRKLMKFAGRSKVSPTTELFPMSQINEAIQHVRDGKARYRVVLQADF train_WT_idx004684 train +lipoamide C/C=C/C=O MSIIKSYAAKEAGSELELYEYDAGELRPEDVEVQVDYCGICHSDLSMIDNEWGFSQYPLVAGHEVIGRVAALGSAAQEKGVKVGQRVGVGWTARSCGHCDACISGNQINCLEGAVATILNRGGFAEKLRADWQWVIPLPESIDIESAGPLLCGGITVFKPLLMHHITATSRVGVIGIGGLGHIAIKLLHAMGCEVTAFSSNPSKEQEVLAMGADKVVNSRDPDALNALAGQFDLIINTVNVDLDWQPYFEALAYGGHFHTVGAVMKPLPVPAFTLIAGDRSISGSATGTPYELRKLMKFAGRSKVSPTTELFPMSQINEAIQHVRDGKARYRVVLQADF train_WT_idx004685 train +lipoamide O[C@@H]1CCc2ccccc21 MSYQSLKNKVVIVTGAGSGIGRAIAKKFALNDSIVVAVELLEDRLNQIVQELRGMGKEVLGVKADVSKKKDVEEFVRRTFETYSRIDVLCNNAGIMDGVTPVAEVSDELWERVLAVNLYSAFYSSRAVIPIMLKQGKGVIVNTASIAGIRGGFAGAPYTVAKHGLIGLTRSIAAHYGDQGIRAVAVLPGTVKTNIGLGSSKPSELGMRTLTKLMSLSSRLAEPEDIANVIVFLASDEASFVNGDAVVVDGGLTVL train_WT_idx004687 train +lipoamide CC[C@@H](C)O MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPWQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNNSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP train_WT_idx004688 train +lipoamide CCC[C@@H](C)O MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPWQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNNSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP train_WT_idx004689 train +lipoamide O[C@H]1CCc2ccccc21 MDIDRLFSVKGMNAVVLGASSGIGKAIAEMFSEMGGKVVLSDIDEEGLKRLSDSLRSRGHEVNHMKCDITDLNQVKKLVNFSLSVYGNVDALYVTPSINVRKSIENYTYEDFEKVINVNLKGNFMVVKEFLSVMKNNKGGGSVVLFSSIRGTVVEPGQSVYAMTKAGIIQLAKVAAAEYGKYNIRVNVIAPGVVDTPLTRQIKSDPEWFKAYTEKTILKRWATPEEIANVALFLAMPASSYITGTVIYVDGGWTAIDGRYDPKV train_WT_idx004690 train +lipoamide O[C@H]1CCc2ccccc21 MSYQSLKNKVVIVTGAGSGIGRAIAKKFALNDSIVVAVELLEDRLNQIVQELRGMGKEVLGVKADVSKKKDVEEFVRRTFETYSRIDVLCNNAGIMDGVTPVAEVSDELWERVLAVNLYSAFYSSRAVIPIMLKQGKGVIVNTASIAGIRGGFAGAPYTVAKHGLIGLTRSIAAHYGDQGIRAVAVLPGTVKTNIGLGSSKPSELGMRTLTKLMSLSSRLAEPEDIANVIVFLASDEASFVNGDAVVVDGGLTVL train_WT_idx004691 train +lipoamide CC[C@H](C)O MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPWQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNNSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP train_WT_idx004692 train +lipoamide CCC[C@H](C)O MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPWQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNNSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP train_WT_idx004693 train +lipoamide O[C@H]1CCCc2ccccc21 MDIDRLFSVKGMNAVVLGASSGIGKAIAEMFSEMGGKVVLSDIDEEGLKRLSDSLRSRGHEVNHMKCDITDLNQVKKLVNFSLSVYGNVDALYVTPSINVRKSIENYTYEDFEKVINVNLKGNFMVVKEFLSVMKNNKGGGSVVLFSSIRGTVVEPGQSVYAMTKAGIIQLAKVAAAEYGKYNIRVNVIAPGVVDTPLTRQIKSDPEWFKAYTEKTILKRWATPEEIANVALFLAMPASSYITGTVIYVDGGWTAIDGRYDPKV train_WT_idx004694 train +lipoamide O[C@H]1CCCc2ccccc21 MSYQSLKNKVVIVTGAGSGIGRAIAKKFALNDSIVVAVELLEDRLNQIVQELRGMGKEVLGVKADVSKKKDVEEFVRRTFETYSRIDVLCNNAGIMDGVTPVAEVSDELWERVLAVNLYSAFYSSRAVIPIMLKQGKGVIVNTASIAGIRGGFAGAPYTVAKHGLIGLTRSIAAHYGDQGIRAVAVLPGTVKTNIGLGSSKPSELGMRTLTKLMSLSSRLAEPEDIANVIVFLASDEASFVNGDAVVVDGGLTVL train_WT_idx004695 train +thiamine diphosphate OCCCO MKAAVVEQFKEPLKIKEVEKPTISYGEVLVRIKACGVCHTDLHAAHGDWPVKPKLPLIPGHEGVGIVEEVGPGVTHLKVGDRVGIPWLYSACGHCDYCLSGQETLCEHQKNAGYSVDGGYAEYCRAAADYVVKIPDNLSFEEAAPIFCAGVTTYKALKVTGAKPGEWVAIYGIGGLGHVAVQYAKAMGLNVVAVDIGDEKLELAKELGADLVVNPLKEDAAKFMKEKVGGVHAAVVTAVSKPAFQSAYNSIRRGGACVLVGLPPEEMPIPIFDTVLNGIKIIGSIVGTRKDLQEALQFAAEGKVKTIIEVQPLEKINEVFDRMLKGQINGRVVLTLEDK train_WT_idx004696 train +thiamine diphosphate CCCCCCCO MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPWQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNNSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP train_WT_idx004698 train +methyl methanethiolsulfonate CCCCCCO MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPWQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNNSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP train_WT_idx004700 train +methyl methanethiolsulfonate OC1CCc2ccccc21 MSYQSLKNKVVIVTGAGSGIGRAIAKKFALNDSIVVAVELLEDRLNQIVQELRGMGKEVLGVKADVSKKKDVEEFVRRTFETYSRIDVLCNNAGIMDGVTPVAEVSDELWERVLAVNLYSAFYSSRAVIPIMLKQGKGVIVNTASIAGIRGGFAGAPYTVAKHGLIGLTRSIAAHYGDQGIRAVAVLPGTVKTNIGLGSSKPSELGMRTLTKLMSLSSRLAEPEDIANVIVFLASDEASFVNGDAVVVDGGLTVL train_WT_idx004701 train +5-hydroxy-1,4-naphthoquinone CCCCCO MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPWQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNNSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP train_WT_idx004703 train +5-hydroxy-1,4-naphthoquinone CCCCO MKAARLHEYNKPLRIEDVDYPRLEGRFDVIVRIAGAGVCHTDLHLVQGMWHELLQPKLPYTLGHENVGYIEEVAEGVEGLEKGDPVILHPAVTDGTCLACRAGEDMHCENLEFPGLNIDGGFAEFMRTSHRSVIKLPKDISREKLVEMAPLADAGITAYRAVKKAARTLYPGAYVAIVGVGGLGHIAVQLLKVMTPATVIALDVKEEKLKLAERLGADHVVDARRDPVKQVMELTRGRGVNVAMDFVGSQATVDYTPYLLGRMGRLIIVGYGGELRFPTIRVISSEVSFEGSLVGNYVELHELVTLALQGKVRVEVDIHKLDEINDVLERLEKGEVLGRAVLIP train_WT_idx004704 train +nadph CCCCO MKAAVVEQFKEPLKIKEVEKPTISYGEVLVRIKACGVCHTDLHAAHGDWPVKPKLPLIPGHEGVGIVEEVGPGVTHLKVGDRVGIPWLYSACGHCDYCLSGQETLCEHQKNAGYSVDGGYAEYCRAAADYVVKIPDNLSFEEAAPIFCAGVTTYKALKVTGAKPGEWVAIYGIGGLGHVAVQYAKAMGLNVVAVDIGDEKLELAKELGADLVVNPLKEDAAKFMKEKVGGVHAAVVTAVSKPAFQSAYNSIRRGGACVLVGLPPEEMPIPIFDTVLNGIKIIGSIVGTRKDLQEALQFAAEGKVKTIIEVQPLEKINEVFDRMLKGQINGRVVLTLEDK train_WT_idx004705 train +hydroxyethyl disulfide CCCCO MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPWQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNNSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP train_WT_idx004706 train +nadph CC(=O)C(=O)c1ccccc1 MDIDRLFSVKGMNAVVLGASSGIGKAIAEMFSEMGGKVVLSDIDEEGLKRLSDSLRSRGHEVNHMKCDITDLNQVKKLVNFSLSVYGNVDALYVTPSINVRKSIENYTYEDFEKVINVNLKGNFMVVKEFLSVMKNNKGGGSVVLFSSIRGTVVEPGQSVYAMTKAGIIQLAKVAAAEYGKYNIRVNVIAPGVVDTPLTRQIKSDPEWFKAYTEKTILKRWATPEEIANVALFLAMPASSYITGTVIYVDGGWTAIDGRYDPKV train_WT_idx004707 train +nadph CC(=O)C(=O)c1ccccc1 MSYQSLKNKVVIVTGAGSGIGRAIAKKFALNDSIVVAVELLEDRLNQIVQELRGMGKEVLGVKADVSKKKDVEEFVRRTFETYSRIDVLCNNAGIMDGVTPVAEVSDELWERVLAVNLYSAFYSSRAVIPIMLKQGKGVIVNTASIAGIRGGFAGAPYTVAKHGLIGLTRSIAAHYGDQGIRAVAVLPGTVKTNIGLGSSKPSELGMRTLTKLMSLSSRLAEPEDIANVIVFLASDEASFVNGDAVVVDGGLTVL train_WT_idx004708 train +sulfite CCCO MKAAVVEQFKEPLKIKEVEKPTISYGEVLVRIKACGVCHTDLHAAHGDWPVKPKLPLIPGHEGVGIVEEVGPGVTHLKVGDRVGIPWLYSACGHCDYCLSGQETLCEHQKNAGYSVDGGYAEYCRAAADYVVKIPDNLSFEEAAPIFCAGVTTYKALKVTGAKPGEWVAIYGIGGLGHVAVQYAKAMGLNVVAVDIGDEKLELAKELGADLVVNPLKEDAAKFMKEKVGGVHAAVVTAVSKPAFQSAYNSIRRGGACVLVGLPPEEMPIPIFDTVLNGIKIIGSIVGTRKDLQEALQFAAEGKVKTIIEVQPLEKINEVFDRMLKGQINGRVVLTLEDK train_WT_idx004711 train +sulfite CCCO MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPWQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNNSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP train_WT_idx004712 train +sulfite CC(=O)c1c(F)c(F)c(F)c(F)c1F MSYQSLKNKVVIVTGAGSGIGRAIAKKFALNDSIVVAVELLEDRLNQIVQELRGMGKEVLGVKADVSKKKDVEEFVRRTFETYSRIDVLCNNAGIMDGVTPVAEVSDELWERVLAVNLYSAFYSSRAVIPIMLKQGKGVIVNTASIAGIRGGFAGAPYTVAKHGLIGLTRSIAAHYGDQGIRAVAVLPGTVKTNIGLGSSKPSELGMRTLTKLMSLSSRLAEPEDIANVIVFLASDEASFVNGDAVVVDGGLTVL train_WT_idx004713 train +sulfite O=C(c1ccccc1)C(F)(F)F MDIDRLFSVKGMNAVVLGASSGIGKAIAEMFSEMGGKVVLSDIDEEGLKRLSDSLRSRGHEVNHMKCDITDLNQVKKLVNFSLSVYGNVDALYVTPSINVRKSIENYTYEDFEKVINVNLKGNFMVVKEFLSVMKNNKGGGSVVLFSSIRGTVVEPGQSVYAMTKAGIIQLAKVAAAEYGKYNIRVNVIAPGVVDTPLTRQIKSDPEWFKAYTEKTILKRWATPEEIANVALFLAMPASSYITGTVIYVDGGWTAIDGRYDPKV train_WT_idx004714 train +dabsyl-l-methionine (r)-sulfoxide O=C(c1ccccc1)C(F)(F)F MSYQSLKNKVVIVTGAGSGIGRAIAKKFALNDSIVVAVELLEDRLNQIVQELRGMGKEVLGVKADVSKKKDVEEFVRRTFETYSRIDVLCNNAGIMDGVTPVAEVSDELWERVLAVNLYSAFYSSRAVIPIMLKQGKGVIVNTASIAGIRGGFAGAPYTVAKHGLIGLTRSIAAHYGDQGIRAVAVLPGTVKTNIGLGSSKPSELGMRTLTKLMSLSSRLAEPEDIANVIVFLASDEASFVNGDAVVVDGGLTVL train_WT_idx004715 train +n-acetyl-l-methionine-(r)-sulfoxide CC(O)C(C)O MKKVRIFNDLKWIGDDKVTAIGMGTWGIGGYESPDYSKDNESVEVLRHGLELGINLIDTAEFYGAGHSEELVGEAIKEFERDDIFIISKVWPTHFGYEEAKRAARASAKRLGTYIDLYLLHWPGDSWEKIKETLHALEELVDEGLIRYIGVSNFDLELLKRSQEAMKKYEIVANEVKYSLKDRWPETTGLLDYMKREGIALIAYTPLEKGTLARNECLAEIGKKYGKTAAQVALNYLIWEENVIAIPKAGNKAHLEENFGAMGWRLSKEDRENARGCV train_WT_idx004717 train +l-methionine (r)-s-oxide CCCCCC(C)=O MKAARLHEYNKPLRIEDVDYPRLEGRFDVIVRIAGAGVCHTDLHLVQGMWHELLQPKLPYTLGHENVGYIEEVAEGVEGLEKGDPVILHPAVTDGTCLACRAGEDMHCENLEFPGLNIDGGFAEFMRTSHRSVIKLPKDISREKLVEMAPLADAGITAYRAVKKAARTLYPGAYVAIVGVGGLGHIAVQLLKVMTPATVIALDVKEEKLKLAERLGADHVVDARRDPVKQVMELTRGRGVNVAMDFVGSQATVDYTPYLLGRMGRLIIVGYGGELRFPTIRVISSEVSFEGSLVGNYVELHELVTLALQGKVRVEVDIHKLDEINDVLERLEKGEVLGRAVLIP train_WT_idx004718 train +reduced glutathione CCCCC(C)=O MKAARLHEYNKPLR \ No newline at end of file diff --git a/models/CatRange/benchmarks/retrained_comparators/runs/realkcat_kcat_esmc_fold5/dlkcat_input_test.tsv b/models/CatRange/benchmarks/retrained_comparators/runs/realkcat_kcat_esmc_fold5/dlkcat_input_test.tsv new file mode 100644 index 00000000..2b2d496b --- /dev/null +++ b/models/CatRange/benchmarks/retrained_comparators/runs/realkcat_kcat_esmc_fold5/dlkcat_input_test.tsv @@ -0,0 +1,2354 @@ +Substrate Name Substrate SMILES Protein Sequence pair_id split +cephaloridine NCc1ccccc1 MNQKTILVLLILAVITIFALVCVLLVGRGGDGGEPSQLPHCPSVSPSAQPWTHPGQSQLFADLSREELTAVMRFLTQRLGPGLVDAAQARPSDNCVFSVELQLPPKAAALAHLDRGSPPPAREALAIVFFGRQPQPNVSELVVGPLPHPSYMRDVTVERHGGPLPYHRRPVLFQEYLDIDQMIFNRELPQASGLLHHCCFYKHRGRNLVTMTTAPRGLQSGDRATWFGLYYNISGAGFFLHHVGLELLVNHKALDPARWTIQKVFYQGRYYDSLAQLEAQFEAGLVNVVLIPDNGTGGSWSLKSPVPPGPAPPLQFYPQGPRFSVQGSRVASSLWTFSFGLGAFSGPRIFDVRFQGERLVYEISLQEALAIYGGNSPAAMTTRYVDGGFGMGKYTTPLTRGVDCPYLATYVDWHFLLESQAPKTIRDAFCVFEQNQGLPLRRHHSDLYSHYFGGLAETVLVVRSMSTLLNYDYVWDTVFHPSGAIEIRFYATGYISSAFLFGATGKYGNQVSEHTLGTVHTHSAHFKVDLDVAGLENWVWAEDMVFVPMAVPWSPEHQLQRLQVTRKLLEMEEQAAFLVGSATPRYLYLASNHSNKWGHPRGYRIQMLSFAGEPLPQNSSMARGFSWERYQLAVTQRKEEEPSSSSVFNQNDPWAPTVDFSDFINNETIAGKDLVAWVTAGFLHIPHAEDIPNTVTVGNGVGFFLRPYNFFDEDPSFYSADSIYFRGDQDAGACEVNPLACLPQAAACAPDLPAFSHGGFSHN test_WT_idx007616 test +menadione O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1 MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFLIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV test_MD_idx000973 test +5,10-methylenetetrahydrofolate N=C(O)CCCCC1CCSS1 MNDSKDAPKSYDFDLIIIGGGSGGLAAAKEAAKFDKKVMVLDFVTPTPLGTRWGLGGTCVNVGCIPKKLMHQAALLGQALKDSRNYGWKLEDTVKHDWEKMTESVQNHIGSLNWGTRVALREKKVVYENAYGKFIGPHKIMATNNKGKEKVYSAERFLIATGERPRYLGIPGDKEYCISSDDLFSLPYCPGKTLVVGASYVALECAGFLAGIGLDVTVMVRSILLRGFDQDMANKIGEHMEEHGIKFIRQFVPTKIEQIEAGTPGRLKVTAKSTNSEETIEDEFNTVLLAVGRDSCTRTIGLETVGVKINEKTGKIPVTDEEQTNVPYIYAIGDILEGKLELTPVAIQAGRLLAQRLYGGSTVKCDYDNVPTTVFTPLEYGCCGLSEEKAVEKFGEENIEVYHSFFWPLEWTVPSRDNNKCYAKVICNLKDNERVVGFHVLGPNAGEVTQGFAAALKCGLTKQQLDSTIGIHPVCAEIFTTLSVTKRSGGDILQSGCUG test_MD_idx004819 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) COc1cc(/C=C/C=O)cc(OC)c1O MDMEQGCKTAHGWAARDASGHLSPYSFSARIQGDADVTIKVLFCGICHTDLHVIKNEWGNAMYPVVPGHEVVGVVTDVGHGVTKFKAGDTVGVGVFVDSCRTCESCSTGHENYCPDLVLTSNGVDHHHHGATTKGGFSDVLVVSQDFVVRVPESLPLDGAAPLLCAGVTVYSPMAQYALNEPGKHLGVVGLGGLGHMAVKFAKAFGMTVTVISSSPGKRDEALGRLGADAFLVSHDAAQMKAAAATLDGIIDTVSAGHQIVPLLALLKPMGQMVVVGAPSTPLELPAYAIITGGKRVAGNGVGSVADCQAMLDFAGEHGVTADIEVVQMDYVNTAIERLEKNDVRYRFVIDVAGSKMEETVA test_MD_idx002649 test +androst-4-ene-3,17-dione O=C(/C=C/c1ccc(O)cc1)c1c(O)cc(O)cc1O MAASITAITVENLEYPAVVTSPVTGKSYFLGGAGERGLTIEGNFIKFSAIGVYLEDIAVASLAAKWKGKSSEELLETLDFYRDIISGPFEKLIRGSKIRELSGPEYSRKVMENCVAHLKSVGTYGDAEAEAMQKFAEAFKPVNFPPGASVFYRQSPDGILGLSFSPDTSIPEKEAALIENKAVSSAVLETMIGEHAVSPDLKRCLAARLPALLNEGAFKIGN test_MD_idx002371 test +h2o2 N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MQIGLVGLGRMGLNLALNMLDHGHEVIGYDIIRATVDKAAAQGVKGTCSLEEMVGKLVAPRLVWLMIPAGKAVDEVIEQLVPSLAPGDIIVDGGNSHYRDTLRRYKFLKARGIRFADSGTSGGVEGARHGACCMVGAEDEVFAYLEPLFKDITVPGGYLHTGPPGSGHYVKMVHNGIEYGMMQAIGEGMEVLASAPFKLDLKEVARVWRHGSVIRGWLMDLMENALAKDNTLDGIKDIAYSSGEGLWTVEEALRLKVPAPVITAALVMRYRSEQEESFATKVVAALRHEFGGHDVARK test_MD_idx003062 test +queuine NCC(=O)O MKLAFIIDPLEKLDPGHDSTVAIMEAAQKLGHEVFVTSVGDLAVINGQAWAKLAAVRLQPVILVDGHWQVSQPWSELSKSQWMALTECQAVFMRKDPPVTVQYLYATFILELLAPTKTMVINSPQGLREANEKMYTLQFAAVMPPTVVSLDKGLIRQFLEEHGAAVLKPLGGKAGEGILFLDPGDRNFNSLVEISTQHGKEPVMVQRFLPEAKEGDKRIILLDGDPIGAVNRIPSGAEFRGNMAVGGQVAPTTITSREIEICALLKPKLQADGLYFVGIDVIGGYLTEVNVTSPTGIREIDRLEGVRLGEKVICWLEKQF test_WT_idx014090 test +nadph O=C1C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]1O MKPVIVKNVRIGEGNPKIVVPIVAPTAEDILAEATASQTLDCDLVEWRLDYYENVADFSDVCNLSQQVMERLGQKPLLLTFRTQKEGGEMAFSEENYFALYHELVKKGALDLLDIELFANPLAADTLIHEAKKAGIKIVLCNHDFQKTPSQEEIVARLRQMQMRQADICKIAVMPQDATDVLTLLSATNEMYTHYASVPIVTMSMGQLGMISRVTGQLFGSALTFGSAQQASAPGQLSVQVLRNYLKTFEQNK test_WT_idx012914 test +bradykinin C[N+](C)(C)CC=O MMASQAMVPLRQLFVDGEWRPPAQGRRLPVVNPTTEAHIGEIPAGTAEDVDAAVAAARAALKRNRGRDWARAPGAVRAKYLRAIAAKVIERKQELAKLEALDCGKPYDEAAWDMDDVAGCFEYFADQAEALDKRQNSPVSLPMETFKCHLRREPIGVVGLITPWNYPLLMATWKVAPALAAGCAAVLKPSELASVTCLELADICKEVGLPPGVLNIVTGLGPDAGAPLSAHPDVDKVAFTGSFETGKKIMAAAAPMVKPVTLELGGKSPIVVFDDVDIDKAVEWTLFGCFWTNGQICSATSRLLVHTKIAKEFNEKMVAWAKNIKVSDPLEEGCRLGPVVSEGQYEKIKKFILNAKSEGATILTGGVRPAHLEKGFFIEPTIITDITTSMEIWREEVFGPVLCVKEFSTEDEAIELANDTQYGLAGAVISGDRERCQRLSEEIDAGIIWVNCSQPCFCQAPWGGNKRSGFGRELGEGGIDNYLSVKQVTEYISDEPWGWYRSPSKL test_WT_idx007128 test +nitrocefin N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MARKLFTPITIKDMTLKNRIVMSPMCMYSSHEKDGKLTPFHMAHYISRAIGQVGLIIVEASAVNPQGRITDQDLGIWSDEHIEGFAKLTEQVKEQGSKIGIQLAHAGRKAELEGDIFAPSAIAFDEQSATPVEMSAEKVKETVQEFKQAAARAKEAGFDVIEIHAAHGYLIHEFLSPLSNHRTDEYGGSPENRYRFLREIIDEVKQVWDGPLFVRVSASDYTDKGLDIADHIGFAKWMKEQGVDLIDCSSGALVHADINVFPGYQVSFAEKIREQADMATGAVGMITDGSMAEEILQNGRADLIFIGRELLRDPFFARTAAKQLNTEIPAPVQYERGW test_WT_idx007373 test +atp C=C(C)CCOP(=O)(O)OP(=O)(O)O MMLSATQPLSEKLPAHGCRHVAIIMAGNGRWAKKQGKIRAFGHKAGAKSVRRAVSFAANNGIEALTLYAFSSENWNRPAQEVSALMELFVWALDSEVKSLHRHNVRLRIIGDTSRFNSRLQERIRKSEALTAGNTGLTLNIAANYGGRWDIVQGVRQLAEKVQQGNLQPDQIDEEMLNQHVCMHELAPVDLVIRTGGEHRISNFLLWQIAYAELYFTDVLWPDFDEQDFEGALNAFANRERRFGGTEPGDETA test_MD_idx005712 test +n-acetyl-d-mannosamine CC(O)=N[C@@H](CCCN)C(=O)O MATKSDGSASAAAEGGARKTNIEAYRDGLKLKTEEDFFACDRQYVCQNYAPVPVVISKGKGARVWDINGNEYYDFLAGYSSLSQGHCHPRVIAALCRQAERLTLTLRAFGNDVTGPACRFMAEMFGYDRVLLMNTGAEAGESALKIARKWAYEVKEIPPDSAKVILCNNNYWGRTITACSSSTTFDCYNNFGPFTPGFELIDYDDVGALEEALKDPNVAAFFVEPIQGEGGVNVPKPGYLKRAHELCRSKNVLLIVDEIQTGLCRTGRLLAADHDEVHPDILLLGKSLSAGVVPISAVMGRADVMDVLKPGTHGSTFGGNPLACAVAVEALTVLKDEKLADRAERLGAQFRDCLRRELYGKVPWIKEIRGRGLLNAVEVDSDAIDPNDVVMKLKENGILSKPTRGRVMRFIPPLVITDEEHRDATTRIIKSFLAVEEERKK test_MD_idx005830 test +codeine CCO MTRSPRRPLFAVSLVLSAMLLAGAAHAAVSNEEILQDPKNPQQIVTNGLGVQGQRYSPLDLLNVNNVKELRPVWAFSFGGEKQRGQQAQPLIKDGVMYLTGSYSRVFAVDARTGKKLWQYDARLPDDIRPCCDVINRGVALYGNLVFFGTLDAKLVALNKDTGKVVWSKKVADHKEGYSISAAPMIVNGKLITGVAGGEFGVVGKIQAYNPENGELLWMRPTVEGHMGYVYKDGKAIENGISGGEAGKTWPGDLWKTGGAAPWLGGYYDPETNLILFGTGNPAPWNSHLRPGDNLYSSSRLALNPDDGTIKWHFQSTPHDGWDFDGVNELISFNYKDGGKEVKAAATADRNGFFYVLDRTNGKFIRGFPFVDKITWATGLDKDGRPIYNDASRPGAPGSEAKGSSVFVAPAVLGAKNWMPMAYNKDTGLFYVPSNEWGMDIWNEGIAYKKGAAFLGAGFTIKPLNEDYIGVLRAIDPVSGKEVWRHKNYAPLWGGVLTTKGNLVFTGTPEGFLQAFNAKTGDKVWEFQTGSGVLGSPVTWEMDGEQYVSVVSGWGGAVPLAGGEVAKRVKDFNQGGMLWTFKLPKQLQQTASVKP test_MD_idx003484 test +nadh CC(=O)O[C@H]1C=C[C@H]2[C@H]3Cc4ccc(O)c5c4[C@@]2(CCN3C)[C@H]1O5 MRPPQCLLHTPSLASPLLLLLLWLLGGGVGAEGREDAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPGGTGGNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLSDTPEALINAGDFHGLQVLVGVVKDEGSYFLVYGAPGFSKDNESLISRAEFLAGVRVGVPQVSDLAAEAVVLHYTDWLHPEDPARLREALSDVVGDHNVVCPVAQLAGRLAAQGARVYAYVFEHRASTLSWPLWMGVPHGYEIEFIFGIPLDPSRNYTAEEKIFAQRLMRYWANFARTGDPNEPRDPKAPQWPPYTAGAQQYVSLDLRPLEVRRGLRAQACAFWNRFLPKLLSATDTLDEAERQWKAEFHRWSSYMVHWKNQFDHYSKQDRCSDL test_WT_idx010515 test +nadp+ COc1ccc2c(c1)OC(O)C(=O)N2O MASSRTGAGAGGRVVVFPFPFQGHFNPVMRLARALHARGLAITVFHSGALDPADYPADYRFVPVTVEADPKLLASEDIAAIVTTLNASCDAPFRARLSALLAAEGRDSVRCVFTDVSWNAVLTASSDLGVPALGMMTASAASLRDYMAYRTLIDKGYLPVKEERKEDPVPELPPYLVKDLLRVDTSDLEEFAELLARTVTAARRASGLIFNTFPLIETDTLAEIHKALSVPVFAVAPLNKLVPTATASLHGVVQADRGCLQWLDTQQPGSVLYVSFGSMAAMDPHEFVELAWGLADSKRPFVWVVRPNLIRGFESGALPDGVEDEVRGRGIVVAWAPQEEVLAHPAVGGFLTHNGWNSTVEAISEGVPMVCCPRHGDQFGNMRYVCDVWKVGTELVGEQLERGQVKAAIDRLFGTKEGEEIKERMKEFKIAAAKGIGIGVDVDETASPRTDLTDLVDLIKSF test_WT_idx002266 test +phosphoenolpyruvate CCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MTEAAAQPHALPADAPDIAPERDLLSKFDGLIAERQKLLDSGVTDPFAIVMEQVKSPTEAVIRGKDTILLGTYNYMGMTFDPDVIAAGKEALEKFGSGTNGSRMLNGTFHDHMEVEQALRDFYGTTGAIVFSTGYMANLGIISTLAGKGEYVILDADSHASIYDGCQQGNAEIVRFRHNSVEDLDKRLGRLPKEPAKLVVLEGVYSMLGDIAPLKEMVAVAKKHGAMVLVDEAHSMGFFGPNGRGVYEAQGLEGQIDFVVGTFSKSVGTVGGFVVSNHPKFEAVRLACRPYIFTASLPPSVVATATTSIRKLMTAHEKRERLWSNARALHGGLKAMGFRLGTETCDSAIVAVMLEDQEQAAMMWQALLDGGLYVNMARPPATPAGTFLLRCSICAEHTPAQIQTVLGMFQAAGRAVGVIG test_WT_idx008406 test +adenosine C=C(C)CCOP(=O)(O)OP(=O)(O)O MFPIKKRKAIKNNNINAAQIPKHIAIIMDGNGRWAKQKKMPRIKGHYEGMQTVKKITRYASDLGVKYLTLYAFSTEAWSRPKDEVNYLMKLPGDFLNTFLPELIEKNVKVETIGFIDDLPDHTKKAVLEAKEKTKHNTGLTLVFALNYGGRKEIISAVQLIAERYKSGEISLDEISETHFNEYLFTANMPDPELLIRTSGEERLSNFLIWQCSYSEFVFIDEFWPDFNEESLAQCISIYQNRHRRFGGL test_MD_idx005702 test +nadph N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2 MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPGRKNIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNSHSYCFETLERR test_MD_idx000871 test +nadp+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKCSLGLEKCPDDTLRCFPKIEQPFGIVIFGASGDLTKRKLIPALNRLFEAGILPERFFVLGAARTKMDDKKFRSRFDANPDFLEHCSYISVDYQDPESFKQLKNTIETLIKRIDSSNLVFYLAVPPDLYIPILENLSKTGLNEKPARVVIEKPFGKDLESARRLEDTLQKYFQEDQIFRIDHYLGKETVQNILVFRFANFIFEEIWNNKFVDHVQITMAEDIGVEHRAGYFENVGLLRDIFQNHMLQILALIAMEPPSSFNGENFRNERVKLLRSIRPFPVEELESWIVRGQYGRGVVNGKEVPAYREEPGVAKDSNVETFVAMKLFIDNWRWSGVPFYLRSGKRLPKKITEVAVVFKKIPHSIFAGVPSDELEPNTIVFTLQPNEGISLEFQVKRPCPGMFPQLLSMDFRYEDYFGVKLPDAYERLLLDVILGDPTLFMRRDDLEVSWELLDPVLKAWENDPVRFSPYVYPAGTWGPREADLLIERDGRKWRKL test_WT_idx000840 test +nitrite CC(C)[C@H](C(=O)O)[C@@H](O)C(=O)O MGFTVALIQGDGIGPEIVSKSKRILAKINELYSLPIEYIEVEAGDRALARYGEALPKDSLKIIDKADIILKGPVGESAADVVVKLRQIYDMYANIRPAKSIPGIDTKYGNVDILIVRENTEDLYKGFEHIVSDGVAVGMKIITRFASERIAKVGLNFALRRRKKVTCVHKANVMRITDGLFAEACRSVLKGKVEYSEMYVDAAAANLVRNPQMFDVIVTENVYGDILSDEASQIAGSLGIAPSANIGDKKALFEPVHGAAFDIAGKNIGNPTAFLLSVSMMYEGMYELSNDDRYIKASRALENAIYLVYKERKALTPDVGGNATTDDLINEIYNKLG test_MD_idx003186 test +cephaloridine N=c1nc(O)c2nc(O)n([C@H]3C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O3)c2[nH]1 MGASRLYTLVLVLQPQRVLLGMKKRGFGAGRWNGFGGKVQEGETIEDGARRELQEESGLTVDALHKVGQIVFEFVGEPELMDVHVFCTDSIQGTPVESDEMRPCWFQLDQIPFKDMWPDASYWFPLLLQKKKFHGYFKFQGQDTILDYTLREVDTV test_MD_idx007699 test +nadph O=c1ccc2ccccc2o1 MLASGMLLVALLVCLTVMVLMSVWQQRKSKGKLPPGPTPLPFIGNYLQLNTEQMYNSLMKISERYGPVFTIHLGPRRVVVLCGHDAVREALVDQAEEFSGRGEQATFDWVFKGYGVVFSNGERAKQLRRFSIATLRDFGVGKRGIEERIQEEAGFLIDALRGTGGANIDPTFFLSRTVSNVISSIVFGDRFDYKDKEFLSLLRMMLGIFQFTSTSTGQLYEMFSSVMKHLPGPQQQAFQLLQGLEDFIAKKVEHNQRTLDPNSPRDFIDSFLIRMQEEEKNPNTEFYLKNLVMTTLNLFIGGTETVSTTLRYGFLLLMKHPEVEAKVHEEIDRVIGKNRQPKFEDRAKMPYMEAVIHEIQRFGDVIPMSLARRVKKDTKFRDFFLPKGTEVYPMLGSVLRDPSFFSNPQDFNPQHFLNEKGQFKKSDAFVPFSIGKRNCFGEGLARMELFLFFTTVMQNFRLKSSQSPKDIDVSPKHVGFATIPRNYTMSFLPR test_WT_idx001350 test +2,4-hexadienal Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)ccc12 MSWQKCSSGGSCTTVQGEVVIDSNWRWVHDKNGYTNCYTGNEWNTTICSDAKSCAANCALDGADYSGTYGVTTSGNALTLKFVTKGSYSTNIGSRLYMMASSTKYQMFTLLGNEFTFDVDVSKLGCGLNGALYFVAMDEDGGMSKYSANKAGAKYGTGYCDAQCPRDLKFINGQANSAQWTPSSNDQNAGVGQYGSCCAEMDIWYANSISAAVTPHPCETVEQHQCEGDSCGGTYSGDRYGGDCDPDGCDFNAYRQGVKDFYGPSMTVDTTKKFTVVTQFIKGSDGELSEIKRFYVQDGKVIENANSTIPNNPGNSITPDFCKAQKVAFGDRDVFNEKGGFPQFSKAVQTPMVLVMSLWDDHYANMLWLDSTYPVDADPSEPGKARGTCDTSSGVPKDVEANQASNQVIYSNIKFGPIGSTFKQS test_WT_idx011041 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) CCCCOC(=O)[C@@H](N)CCO MVKVYAPASSANMSVGFDVLGAAVTPVDGALLGDVVTVEAAETFSLNNLGRFADKLPSEPRENIVYQCWERFCQELGKQIPVAMTLEKNMPIGSGLGSSACSVVAALMAMNEHCGKPLNDTRLLALMGELEGRISGSIHYDNVAPCFLGGMQLMIEENDIISQQVPGFDEWLWVLAYPGIKVSTAEARAILPAQYRRQDCIAHGRHLAGFIHACYSRQPELAAKLMKDVIAEPYRERLLPGFRQARQAVAEIGAVASGISGSGPTLFALCDKPETAQRVADWLGKNYLQNQEGFVHICRLDTAGARVLEN test_WT_idx002663 test +ectoine CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MARFINLETESMKQHLLSAAILAACAGVGAAPAHAQSQPQSQPSPDRRRSAPAAGQVTIRRDGYGMPHVYANTVYGIFYGYGYAVAQDRLFQMEMARRSTQGQVAEVLGEKMVAFDKSIRGNFSPERIQRQLAALPASERQILDGYAAGMNAWIARVRAEPGTLMPKEFNDLQFQPSDWTPYDVAMVFVGTMANRFSDANSEIDNLALLTALRDKHGEARAMQIFNQLRWMTDSRALTTVPEEEGVYQPATYQPATARAPAKLSYALPRYDGTPPMLERVARDPQTRGVLQDAPADAPARLLAQFAQSGQPGIAGFPTTSNMWIVGREHAKDARSILLNGPQFGWWNPAYTYGIGLHGAGYDVVGNTPFAYPSILFGHNAHVTWGSTAGFGDDVDIYAEKLDPADRTRYFHNGEWKTMEKRTELIQVKDGKPVLMDVYRTVHGIVTKFDDKQHVAYAKARAWEGFELQSLMAWTHKTQARNWDQWKQQAARHALTINWYYADDRGNIGYAHTGFYPKRKPGHDPRLPVPGTGEMDWDGMLPFATNPQVYNPRQGYIANWNNQPMRGYPSTDLFAIVWGQADRYAEIETRMKAMTADGGKISAQQMWDLIRTTSYADVNRRHFLPFLQRAVAGLPADDARARLVADLSTWDGMGTSDKQPGYYDNAGSAVMDAWLRAMLRSTLADEMPADFFKWYSATGYPTPATPATGSLNLTVGVKVLFNALAGPNAGVPQPYDFFNGKRPEAVSLAALDEALAALQKAYGQDPAAWRIPAPPMVFAPKNFLGVPQADDKAVLSFSATQNRGTENNMTVFDGKGVRAVDVVAPGQSGFVAPDGTPSVHTRDQFDLYNHFGSKRVWFTDVEVRANTKSVETLRY test_WT_idx011599 test +l-tyrosine N[C@H](CCC(=O)O)C(=O)O MSVCHKHSVIGVLDSGVGGLTVASEIIRQLPKESICYIGDNERCPYGPRSVEEVQSFVFEMVEFLKQFPLKALVVACNTAAAATLAALQEALSIPVIGVIHPGARAAIKVTKKGKIGVIGTVGTIQSNMYEKALHELDTYLKVHSHACPTLATVVENRLEDTAYVTQQVKQALLPLTKEDIDTLILGCTHYPLLESYIKKELGEDVTIISSAEETAIELSTILQHKGILADNLNPKHRFFTTGSVSSFEHIAERWLGYQISVDCVDLPVKNARICN test_WT_idx004300 test +l-malate O=N[O-] MAEQMQISRRTILAGAALAGALAPVLATTSAWGQGAVRKATAAEIAALPRQKVELVDPPFVHAHSQVAEGGPKVVEFTMVIEEKKIVIDDAGTEVHAMAFNGTVPGPLMVVHQDDYLELTLINPETNTLMHNIDFHAATGALGGGGLTEINPGEKTILRFKATKPGVFVYHCAPPGMVPWHVVSGMNGAIMVLPREGLHDGKGKALTYDKIYYVGEQDFYVPRDENGKYKKYEAPGDAYEDTVKVMRTLTPTHVVFNGAVGALTGDKAMTAAVGEKVLIVHSQANRDTRPHLIGGHGDYVWATGKFNTPPDVDQETWFIPGGAAGAAFYTFQQPGIYAYVNHNLIEAFELGAAAHFKVTGEWNDDLMTSVLAPSGT test_WT_idx001975 test +pyruvate COS(=O)(=O)[O-].C[n+]1c2ccccc2nc2ccccc21 MLRSLLLRRSVGHSLGTLSPSSSTIRSSFSPHRTLCTTGQTLTPPPPPPPRPPPPPPATASEAQFRKYAGYAALAIFSGVATYFSFPFPENAKHKKAQIFRYAPLPEDLHTVSNWSGTHEVQTRNFNQPENLADLEALVKESHEKKLRIRPVGSGLSPNGIGLSRSGMVNLALMDKVLEVDKEKKRVTVQAGIRVQQLVDAIKDYGLTLQNFASIREQQIGGIIQVGAHGTGARLPPIDEQVISMKLVTPAKGTIELSREKDPELFHLARCGLGGLGVVAEVTLQCVARHELVEHTYVSNLQEIKKNHKKLLSANKHVKYLYIPYTDTVVVVTCNPVSKWSGPPKDKPKYTTDEAVQHVRDLYRESIVKYRVQDSGKKSPDSSEPDIQELSFTELRDKLLALDPLNDVHVAKVNQAEAEFWKKSEGYRVGWSDEILGFDCGGQQWVSESCFPAGTLANPSMKDLEYIEELKKLIEKEAIPAPAPIEQRWTARSKSPISPAFSTSEDDIFSWVGIIMYLPTADPRQRKDITDEFFHYRHLTQKQLWDQFSAYEHWAKIEIPKDKEELEALQARIRKRFPVDAYNKARRELDPNRILSNNMVEKLFPVSTTA test_WT_idx001665 test +quinolinic acid O=C([O-])CCC(=O)[O-] MNLHEYQAKQLFARYGLPAPVGYACTTPREAEEAASKIGAGPWVVKCQVHAGGRGKAGGVKVVNSKEDIRAFAENWLGKRLVTYQTDANGQPVNQILVEAATDIAKELYLGAVVDRSSRRVVFMASTEGGVEIEKVAEETPHLIHKVALDPLTGPMPYQGRELAFKLGLEGKLVQQFTKIFMGLATIFLERDLALIEINPLVITKQGDLICLDGKLGADGNALFRQPDLREMRDQSQEDPREAQAAQWELNYVALDGNIGCMVNGAGLAMGTMDIVKLHGGEPANFLDVGGGATKERVTEAFKIILSDDKVKAVLVNIFGGIVRCDLIADGIIGAVAEVGVNVPVVVRLEGNNAELGAKKLADSGLNIIAAKGLTDAAQQVVAAVEGK test_WT_idx014036 test +atp Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSSLARGISRRRTEVATQVEAAPTGLRPNAVVGVRLAALADQVGAALAEGPAQRAVTEDRTVTGVTLRAQDVSPGDLFAALTGSTTHGARHVGDAIARGAVAVLTDPAGVAEIAGRAAVPVLVHPAPRGVLGGLAATVYGHPSERLTVIGITGTSGKTTTTYLVEAGLRAAGRVAGLIGTIGIRVGGADLPSALTTPEAPTLQAMLAAMVERGVDTVVMEVSSHALALGRVDGTRFAVGAFTNLSRDHLDFHPSMADYFEAKASLFDPDSALRARTAVVCIDDDAGRAMAARAADAITVSAADRPAHWRATDVAPTDAGGQQFTAIDPAGVGHHIGIRLPGRYNVANCLVALAILDTVGVSPEQAVPGLREIRVPGRLEQIDRGQGFLALVDYAHKPEALRSVLTTLAHPDRRLAVVFGAGGDRDPGKRAPMGRIAAQLADLVVVTDDDPRDEDPTAIRREILAGAAEVGGDAQVVEIADRRDAIRHAVAWARPGDVVLIAGKGHETGQRGGGRVRPFDDRVELAAALEALERRA test_MD_idx009230 test +reduced glutathione N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MGSLSLSSVGLTMVCAPVMGESVDQVVEEMHKAKAQGADVVEVRLDCIKQFQAHQDLEIILKSKPLPVIIVYRPKCEGGLYEGDETARLEALRSALKLGADYVDFELKVAAELMSKQNKLHCGGTKVIVSCFLDGVTPSKEELSNLATHMKATGADIIKIVTSASNITELAGLFHLLSYSQMPVVAYAVGERGLISQLLSPKFGSTLVYGSIEGMAVPGLPTLESLRKTYKVEHINSDTTVFGLISKPVGHSKGPILHNPTLRHMNFNGLYVPMFVDNLKEFFEVYSTPDFAGFSVGFPYKEAVIQFCDEVHPLAQTIGAVNTIVRRPSDGKLIGYNTDCEASVTAMEDALQECRCINGEKSLVSPLAGKEFVLVGAGGAGRALAFGAKTRGARIIIFDIDFERAKMLAHAVSGEARPFGDLPYFQPEKGSILANATPIGMHPNKDRIPVSEASLGVFQLVFDAVYTPRKTTLLKEAEAAGAITVSGVEMFLRQAIGQFNLFTGGEAPKEFMREIVLAKF test_WT_idx005335 test +phosphoenolpyruvate NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O MIVNCDHDNLDAWLALRSALWPTCPLEEHRAEMREILASPHHTAFMARGLDGAFVGFAEVALRHDYVNGCESSPVAFLEGIYTVECARRQGWAAHLIAQVQEWAKQQGCSELASDTDIANLDSQRLHAALGFAETERVVFYRKTLG test_WT_idx008470 test +nadph CCCCCCO MKAARLHEYNKPLRIEDVDYPRLEGRFDVIVRIAGAGVCHTDLHLVQGMWHELLQPKLPYTLGHENVGYIEEVAEGVEGLEKGDPVILHPAVTDGTCLACRAGEDMHCENLEFPGLNIDGGFAEFMRTSHRSVIKLPKDISREKLVEMAPLADAGITAYRAVKKAARTLYPGAYVAIVGVGGLGHIAVQLLKVMTPATVIALDVKEEKLKLAERLGADHVVDARRDPVKQVMELTRGRGVNVAMDFVGSQATVDYTPYLLGRMGRLIIVGYGGELRFPTIRVISSEVSFEGSLVGNYVELHELVTLALQGKVRVEVDIHKLDEINDVLERLEKGEVLGRAVLIP test_WT_idx004699 test +3-amino-4-hydroxybenzaldehyde OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@H](O)[C@H](O)O[C@@H]2CO)[C@@H](O)[C@@H](O)[C@@H]1O MDEILKQEMQKELTTRILPYWMERMVDQENGGFYGRITGQEELMPRADKGAILNARILWTYSAAYRLLGREEYKEMANRAKRYLIDHFYDSEFGGVYWSLNYRGEPLDTKKQIYAIGFAIYGLSEFHRATGDPEALMYAVRLFNDIESHSFDGLKNGYCEALTREWNEIADMRLSEKDANERKTMNTHLHILEPYTNLYRVWKDARLERQLYNLIGLFTEKILDKDTSHLQLFFDNDWQSKYPVVSYGHDIEASWLLHEAARVLGDAGLIAEIEPVVKKIAAAASEGLTSDGGMIYEKNLTTGHIDGDYHWWVQAETVVGYYNLFRYFGDRGALQHSIDCWEFIKRHLTDDVHGEWFWSLRADGSLNRDDDKAGFWKCPYHNGRMCIELLGE test_WT_idx013439 test +nad+ CN(CC(=O)O)C(=N)NP(=O)(O)O MPFGNTHNKFKLNYKPEEEYPDLSKHNNHMAKVLTLELYKKLRDKETPSGFTVDDVIQTGVDNPGHPFIMTVGCVAGDEESYEVFKELFDPIISDRHGGYKPTDKHKTDLNHENLKGGDDLDPNYVLSSRVRTGRSIKGYTLPPHCSRGERRAVEKLSVEALNSLTGEFKGKYYPLKSMTEKEQQQLIDDHFLFDKPVSPLLLASGMARDWPDARGIWHNDNKSFLVWVNEEDHLRVISMEKGGNMKEVFRRFCVGLQKIEEIFKKAGHPFMWNQHLGYVLTSPCNLGTGLRGGVHVKLAHLSKHPKFEEILTRLRLQKRGTGGVDTAAVGSVFDVSNADRLGSSEVEQVQLVVDGVKLMVEMEKKLEKGQSIDDMIPAQK test_MD_idx001525 test +oxaloacetate O=C([O-])c1cc(C(=O)[O-])oc(=O)c1 MTNDERILSWNETPSKPRYTPPPGAIDAHCHVFGPMAQFPFSPKAKYLPRDAGPDMLFALRDHLGFARNVIVQASCHGTDNAATLDAIARAQGKARGIAVVDPAIDEAELAALHEGGMRGIRFNFLKRLVDDAPKDKFLEVAGRLPAGWHVVIYFEADILEELRPFMDAIPVPIVIDHMGRPDVRQGPDGADMKAFRRLLDSREDIWFKATCPDRLDPAGPPWDDFARSVAPLVADYADRVIWGTDWPHPNMQDAIPDDGLVVDMIPRIAPTPELQHKMLVTNPMRLYWSEEM test_WT_idx010510 test +methyl 2-phenylacetate COc1cc(/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)O)cc(OC)c1O MAVTVCVTGAGGFIGSWIVKLLLDRGYAVRGTSRRADDPKNAHLWALDGAAERLTMLQVDLLDRASLRAAFDGCDGVIHTASPMHDNPEEIIEPIIAGTRNVVEAAADAGVRRLVISSTIGTMYMNPHRDPDAPLEEWSWSDLEHCKKTANWYCYAKTIAEQSAWQAARARGLDLAVVIPVVVLGELMQPSMNTSTLHILKYLTGQAKDYVNESHAYVHVKDAAEAHVQVLEAPGAGGHRYVCAERTLHRGELCRMLAQLFPEYPIPTRCKDEVNPPKKGYKFTNQPLKDLGIRFTPAHEYLYEAVKSLQEKDFLSKASVTEVTESSSSPPQKLRLTTLISNL test_WT_idx007204 test +2-methylpropanal [Mg+2] MALAIRSSLRAAAMGRKAFRQAVPVRVAPAQRVRSVTTASAEITAYSVEEKGPKDSLEYRMFFKQGAKEVSCWHEIPLYAGDGHLHYICEIPKETSAKMEVATDEPRTPIKQDVKKGKLRFYPYNINWNYGMLPQTWEDPGHTDATLGAAGDNDPVDVVEIGAAAAKRGGVYKVKPVGVLAMIDDGELDWKVIAISADDPKAALCNDVEDVEKHFPGEIQKVLEWFRDYKIPDGKPANKFGYDNKCMNKEFTLNVIKETHEAYVKLKSGARANSEELSLI test_WT_idx003853 test +cefoxitin NCCCCNCCCNCCCN MSTASVIIIGAGISGISAAKVLVENGVEDVLILEATDRIGGRIHKQNFGDVPVELGAGWIAGVGGKESNPVWELASRFNLRTCFSDYTNARFNIYDRSGKIFPTGIASDSYKKAVDSAILKLKSLEAQCSGQVAEEAPSSPKTPIELAIDFILHDFEMAEVEPISTYVDFGEREFLVADERGYECLLYKMAEEFLVTSHGNILDYRLKLNQVVREVQQSRNGVVVKTEDGSVYEANYVIVSASIGVLQSDLLSFQPLLPRWKTEAIQKCDVMVYTKIFLKFPQCFWPCGPGQEFFIYAHEQRGYFTFWQHMENAYPGSNILVVTLTNEQSKRVEAQSDQETMKEAMSVLRDMFGATIPYATDILVPRWWNNRFQRGSYSNYPMISDNQLLQNIKAPVGRIFFTGEHTSEKFSGYVHGGYLAGIDTSKSLLEEMKQSLLLQPLLAFTESLTLTHQKPNNSQIYTNVKFISGTS test_WT_idx007810 test +s-ribosyl-l-homocysteine O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MNVEEMKKIAAKEALKFIEDDMVIGLGTGSTTAYFIKLLGEKLKRGEISDIVGVPTSYQAKLLAIEHDIPIASLDQVDAIDVAVNGADEVDPNLNLIKGRGAALTMEKIIEYRAGTFIVLVDERKLVDYLCQKMPVPIEVIPQAWKAIIEELSIFNAKAELRMGVNKDGPVITDNGNFIIDAKFPRIDDPLDMEIELNTIPGVIENGIFADIADIVIVGTREGVKKLER test_MD_idx008843 test +l-tryptophan C[C@H](O)C(=O)[O-] MNNNDIEYNAPSEIKYIDVVNTYDLEEEASKVVPHGGFNYIAGASGDEWTKRANDRAWKHKLLYPRLAQDVEAPDTSTEILGHKIKAPFIMAPIGAHGLAHTTKEAGTARAVSEFGTIMSISAYSGATFEEISEGLNGGPRWFQIYMAKDDQQNRDILDEAKSDGATAIILTADSTVSGNRDRDVKNKFVYPFGMPIVQRYLRGTAEGMSLNNIYGASKQKISPRDIEEIAGHSGLPVFVKGIQHPEDADMAIKRGASGIWVSNHGARQLYEAPGSFDTLPAIAERVNKRVPIVFDSGVRRGEHVAKALASGADVVALGRPVLFGLALGGWQGAYSVLDYFQKDLTRVMQLTGSQNVEDLKGLDLFDNPYGYEY test_MD_idx003371 test +d-galactose N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKRLEGKVAIVTSSAAGIGRASAEALAKEGALVYLAARSEELANEVIADIKKQGGVAKFVYFNAREEETYTSMVEKVAEAEGRIDILVNNYGGTNVNLDKNLTAGDTDEFFRILKDNVQSVYLPAKAAIPHMEKVGGGSIVNISTIGSVVPDISRIAYCVSKSAINSLTQNIALQYARKNIRCNAVLPGLIGTAAALENMTDEFRDSFLGHVPLNRVGRPEDIANAVLYYASDDSGYVTGMIHEVAGGFALGTPQYSEYCPR test_MD_idx002595 test +s-adenosyl-l-methionine Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O MSKVKVGIIGGSGFDDPNLFKKVGVRQVTTPFGKPSDTLVEGFVGDVACVVLPRHGKGHLIPPSEVNYRANVWALKDLGCTHILATTACGSLQEDLVPGDFVVLNQFMDKTWGRENTFYGSKPDSLKGVLHMPMAEPFCERTRQILIQAARNKSINVYDKKTMDKSACIHPCVHAEGSAVTINGPRFSTRCESFIHKAMGLDIVNMTLVPEVSLAREAGLSYASIAIVTDFDCWKSEEEHVCVDMVLEQFRKSVVHVREILLEAVALIGAEDWTKTIEANKALVMSSRQDLLHQGSNDK test_MD_idx005515 test +carbamoyl phosphate OC1OC[C@@H](O)[C@H](O)[C@H]1O MSSAIYPSLKGKRVVITGGGSGIGAGLTAGFARQGAEVIFLDIADEDSRALEAELAGSPIPPVYKRCDLMNLEAIKAVFAEIGDVDVLVNNAGNDDRHKLADVTGAYWDERINVNLRHMLFCTQAVAPGMKKRGGGAVINFGSISWHLGLEDLVLYETAKAGIEGMTRALARELGPDDIRVTCVVPGNVKTKRQEKWYTPEGEAQIVAAQCLKGRIVPENVAALVLFLASDDASLCTGHEYWIDAGWR test_WT_idx004923 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=C(O)C(=O)Cc1ccccc1 MKIIAYAVRDDERPFFDTWMKENPDVEVKLVPELLTEDNVDLAKGFDGADVYQQKDYTAEVLNKLADEGVKNISLRNVGVDNLDVPTVKARGLNISNVPAYSPNAIAELSVTQLMQLLRQTPMFNKKLAKQDFRWAPDIAKELNTMTVGVIGTGRIGRAAIDIFKGFGAKVIGYDVYRNAELEKEGMYVDTLDELYAQADVITLHVPALKDNYHMLNADAFSKMKDGAYILNFARGTLIDSEDLIKALDSGKVAGAALVTYEYETKIFNKDLEGQTIDDKVFMNLFNRDNVLITPHTASYTETAVHNMVHVSMNSNKQFIETGKADTQVKFD test_MD_idx002809 test +guanine O=C(O)CC(=O)C(=O)O MAPIIHRNLTAPELVQWALKLEKDTKLSARGALCVLSYAKTGRSPRDKRVVDTDDVHENVDWGSVNVKLSEESFAKVKKRAMDFLNSRDHLFIVDCFAGHDERYRLKVRVITTRPYHALFMYNMLIRPTRQELESFGEPEYTIYNAGEHSADPSVPGVTSTTSVSLNFKTGEEVILGTEYAGEMKKGILTVMFELMPRQGHLCMQASANVGKKGDVTVFFGLSGTGKTTLSADPNRMLIGDDEHVWTDRGVFNIEGGCYAKAIGLNPKTEEEIYNAVRFGAVAENCTLDKVTHEIDFNDESICKNTRVAYPLEHIPGALTHAVAGHPNNVIFLTNDAFGVMPPVARLTPEQAMFWFIMGYTANVPGVEAGSTPVAKPIFSSCFGGPFLVRHATFYGEQLAKKMTEHNARVWLLNTGYAGGRADRGAKRMPLKVTRAVIDAIHDGSLDKEQYCVYPGWGLQIPRGCARVPAQLLDPRKAWKDVKAFNETTKELVAMFQASFQKRFAAKASEALKSAVPKYVETAHL test_MD_idx007920 test +l-tryptophan OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSWPQFMRPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ test_MD_idx003334 test +phosphonate N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MLPKLVITHRVHDEILQLLAPHCELMTNQTDSTLTREEILRRCRDAQAMMAFMPDRVDADFLQACPELRVVGCALKGFDNFDVDACTARGVWLTFVPDLLTVPTAELAIGLAVGLGRHLRAADAFVRSGEFQGWQPRFYGTGLDNATVGFLGMGAIGLAMADRLQGWGATLQYHEAKALDTQTEQRLGLRQVACSELFASSDFILLALPLNADTLHLVNAELLALVRPGALLVNPCRGSVVDEAAVLAALERGQLGGYAADVFEMEDWARADRPQLIDPALLAHPNTLFTPHIGSAVRAVRLEIERCAAQNIIQVLAGERPINAANRLPKAEPAAC test_MD_idx004110 test +2-oxohexanoate C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MAQFYSAKRRTTTRQIITVSVNDLDSFGQGVARHNGKTLFIPGLLPQENAEVTVTEDKKQYARAKVVRRLSDSPERETPRCPHFGVCGGCQQQHASVDLQQRSKSAALARLMKHDVSEVIADVPWGYRRRARLSLNYLPKTQQLQMGFRKAGSSDIVDVKQCPILAPQLEALLPKVRACLGSLQAMRHLGHVELVQATSGTLMILRHTAPLSSADREKLERFSHSEGLDLYLAPDSEILETVSGEMPWYDSNGLRLTFSPRDFIQVNAGVNQKMVARALEWLDVQPEDRVLDLFCGMGNFTLPLATQAASVVGVEGVPALVEKGQQNARLNGLQNVTFYHENLEEDVTKQPWAKNGFDKVLLDPARAGAAGVMQQIIKLEPIRIVYVSCNPATLARDSEALLKAGYTIARLAMLDMFPHTGHLESMVLFSRVK test_WT_idx008055 test +r-(-)-2-butanol O=Cc1cccc(Br)c1 MSASIPDIKLSSGHLMPSIGFGCWKLANATAGEQVYQAIKAGYRLFDGAEDYGNEKEVGDGVKRAIDEGLVKREEIFLTSKLWNNYHDPKNVETALNKTLADLKVDYVDLFLIHFPIAFKFVPIEEKYPPGFYCGDGNNFVYEDVPILETWKALEKLVAAGKIKSIGVSNFPGALLLDLLRGATIKPAVLQVEHHPYLQQPKLIEFAQKAGVTITAYSSFGPQSFVEMNQGRALNTPTLFAHDTIKAIAAKYNKTPAEVLLRWAAQRGIAVIPKSNLPERLVQNRSFNTFDLTKEDFEEIAKLDIGLRFNDPWDWDNIPIFV test_WT_idx000512 test +gdp C=Cc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[n-]2)c(C)c5C=C)C(C)=C4CCC(=O)O)C(CCC(=O)[O-])=C3C.[Zn+2] MPSDYAEIRNRVEHYFDRTATRAWARLTTADEKVSKVRQTVREGRDTMRAVMLSRLPDDLTGCRVMDAGCGTGLTTVELARRGADVVAVDISPQLIDIAKDRLPPELRGKVSFHVGDMADPALGQFDYVVAMDSLIYYRAPDIGRVLTELGKRTHSAIVFTVAPKTAFLMAFWWLGKLFPRSNRSPVMIPHALDKLQRHAGDSLIKIDRVARGFYISECLEYRP test_WT_idx008032 test +acetaldehyde C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAHVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY test_WT_idx000535 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MPFGNTHNKYKLNYKSEEEYPDLSKHNNHMAKVLTPDLYKKLRDKETPSGFTLDDVIQTGVDNPGHPFIMTVGCVAGDEESYTVFKDLFDPIIQDRHGGFKPTDKHKTDLNHENLKGGDDLDPHYVLSSRVRTGRSIKGYTLPPHCSRGERRAVEKLSVEALNSLTGEFKGKYYPLKSMTEQEQQQLIDDHFLFDKPVSPLLLASGMARDWPDARGIWHNDNKSFLVWVNEEDHLRVISMEKGGNMKEVFRRFCVGLQKIEEIFKKAGHPFMWNEHLGYVLTCPSNLGTGLRGGVHVKLAHLSKHPKFEEILTRLRLQKRGTGGVDTAAVGSVFDISNADRLGSSEVEQVQLVVDGVKLMVEMEKKLEKGQSIDDMIPAQK test_WT_idx002770 test +4-nitrophenyl-beta-d-xylobioside O=[N+]([O-])c1ccc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)cc1 MNVASRVVVNADRVKGTINRNIYGHFSAHLGRCIYEGLWVGEDSPIPNTNGIRNDVLEALKQMKIPVLRWPGGCFADEYHWKDGVGPREKRKRMVNTHWGGVIENNHFGTHEFMMLCELLGCEPYISGNVGSGTVQEMSEWVEYITFDGESPMANWRRENGREKPWRIKYWGVGNENWGCGGNMRAEYYADLYRQFQTYLRNYGDNKLHKIACGANTADYHWTEVLMKQAAPFMHGLSLHYYTVPGPWEKKGPATGFTTDEWWVTLKKALFMDRLVTKHSAIMDVYDPDKRIDLIVDEWGTWYDVEPGTNPGFLYQQNSIRDALVAGATLHIFHRHCDRVRMANIAQLVNVLQSVILTEGERMLLTPTYHVFNMFKVHQDAELLDTWESVERTGPEGELPKVSVSASRAADGKIHISLCNLDFETGASVDIELRGLNGGVSATGTTLTSGRIDGHNTFDEPERVKPAPFRDFKLEGGHLNASLPPMSVTVLELTAG test_MD_idx007056 test +cyclohexanone O=C(CO)[C@@H](O)[C@H](O)CO MAEHAPRRCCLGWDFSTQQVKVVAVDAELNVFYEESVHFDRDLPEFGTQGGVHVHKDGLTVTSPVLMWVQALDIILEKMKASGFDFSQVLALSGAGQQHGSIYWKAGAQQALTSLSPDLRLHQQLQDCFSISDCPVWMDSSTTAQCRQLEAAVGGAQALSCLTGSRAYERFTGNQIAKIYQQNPEAYSHTERISLVSSFAASLFLGSYSPIDYSDGSGMNLLQIQDKVWSQACLGACAPHLEEKLSPPVPSCSVVGAISSYYVQRYGFPPGCKVVAFTGDNPASLAGMRLEEGDIAVSLGTSDTLFLWLQEPMPALEGHIFCNPVDSQHYMALLCFKNGSLMREKIRNESVSRSWSDFSKALQSTEMGNGGNLGFYFDVMEITPEIIGRHRFNTENHKVAAFPGDVEVRALIEGQFMAKRIHAEGLGYRVMSKTKILATGGASHNREILQVLADVFDAPVYVIDTANSACVGSAYRAFHGLAGGTDVPFSEVVKLAPNPRLAATPSPGASQVYEALLPQYAKLEQRILSQTRGPPE test_WT_idx009584 test +penicillin g N=C(O)c1cnccn1 MKKKALLNIDYTIDFVAEDGALTTGKPGQAIESKIVQITKAFADQGDYVVFAIDAHQPDDEYHPEQQLFPPHNIVGTKGRQLFGELETLYQRIKEQENVYYFDKTRYSAFAGTDLELKLRERGIEEVHLVGVATDICVLHTAVDAYNKGFRIVIHQDAVASFNQVGHEWALGHFEQSIGAEVR test_MD_idx007307 test +3-methyl-2-oxopentanoate OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O MTHPLFLEPVFKERLWGGTKLRDAFGYAIPSQKTGECWAVSAHANGPSAVKNGPLAGKTLDQVWQDHPEIFGFPDRKVFPLLVKLLDANMDLSVQVHPDDDYAKLHENGDLGKTECWYIIDCKDDAELILGHHASTKEEFKQRIESGDWNGLLRRIKIKPGDFFYVPSGTLHALCEGTLVLEIQQNSDTTYRVYDYDRCNDQGQKRTLHIEKAMEVITIPHIDKVHTPEVKEVGNAEITVYVQSDYFSVYKWKISGRAAFPSYQTYLLGSVLSGSGRIINNGSQYECNAGSHFVLPAHFGEFSIEGTCEFMISHP test_WT_idx013636 test +nadph CCCC(=O)c1ccccc1 MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFARTTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGKRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG test_WT_idx001333 test +n-formimino-l-glutamate N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 MPHIDNDVKLDFKDVLLRPKRSTLKSRSEVDLTRSFSFRNSKQTYSGVPIIAANMDTVGTFEMAKVLCKFSLFTAVHKHYSLVQWQEFAGQNPDCLEHLAASSGTGSSDFEQLEQILEAIPQVKYICLDVANGYSEHFVEFVKDVRKRFPQHTIMAGNVVTGEMVEELILSGADIIKVGIGPGSVCTTRKKTGVGYPQLSAVMECADAAHGLKGHIISDGGCSCPGDVAKAFGAGADFVMLGGMLAGHSESGGELIERDGKKYKLFYGMSSEMAMKKYAGGVAEYRASEGKTVEVPFKGDVEHTIRDILGGIRSTCTYVGAAKLKELSRRTTFIRVTQQVNPIFSEAC test_WT_idx007901 test +nadp+ O=C([O-])C(=O)[C@@H](O)[C@H](O)[C@H](O)CO MKPSVILYKALPDDLLQRLQEHFTVHQVANLSPQTVEQNAAIFAEAEGLLGSNENVNAALLEKMPKLRATSTISVGYDNFDVDALTARKILLMHTPTVLTETVADTLMALVLSTARRVVEVAERVKAGEWTASIGPDWYGTDVHHKTLGIVGMGRIGMALAQRAHFGFNMPILYNARRHHKEAEERFNARYCDLDTLLQESDFVCLILPLTDETHHLFGAEQFAKMKSSAIFINAGRGPVVDENALIAALQKGEIHAAGLDVFEQEPLSVDSPLLSMANVVAVPHIGSATHETRYGMAACAVDNLIDALQGKVEKNCVNPHVAD test_WT_idx000549 test +malate OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O MSTSWSDRLQNAADMPANMDKHALKKYRREAYHRVFVNRSLAMEKIKCFGFDMDYTLAVYKSPEYESLGFELTVERLVSIGYPQELLSFAYDSTFPTRGLVFDTLYGNLLKVDAYGNLLVCAHGFNFIRGPETREQYPNKFIQRDDTERFYILNTLFNLPETYLLACLVDFFTNCPRYTSCETGFKDGDLFMSYRSMFQDVRDAVDWVHYKGSLKEKTVENLEKYVVKDGKLPLLLSRMKEVGKVFLATNSDYKYTDKIMTYLFDFPHGPKPGSSHRPWQSYFDLILVDARKPLFFGEGTVLRQVDTKTGKLKIGTYTGPLQHGIVYSGGSSDTICDLLGAKGKDILYIGDHIFGDILKSKKRQGWRTFLVIPELAQELHVWTDKSSLFEELQSLDIFLAELYKHLDSSSNERPDISSIQRRIKKVTHDMDMCYGMMGSLFRSGSRQTLFASQVMRYADLYAASFINLLYYPFSYLFRAAHVLMPHESTVEHTHVDINEMESPLATRNRTSVDFKDTDYKRHQLTRSISEIKPPNLFPLAPQEITHCHDEDDDEEEEEEEE test_WT_idx010831 test +diphosphate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MMSNDRKVTEIENSPVTEVRPEEHAWYPDDSALAAPPAATPAAISDQLPSDRYLNRELSWLDFNARVLALAADKSMPLLERAKFLAIFASNLDEFYMVRVAGLKRRDEMGLSVRSADGLTPREQLGRIGEQTQQLASRHARVFLDSVLPALGEEGIYIVTWADLDQAERDRLSTYFNEQVFPVLTPLAVDPAHPFPFVSGLSLNLAVTVRQPEDGTQHFARVKVPDNVDRFVELAAREASEEAAGTEGRTALRFLPMEELIAAFLPVLFPGMEIVEHHAFRITRNADFEVEEDRDEDLLQALERELARRRFGSPVRLEIADDMTESMLELLLRELDVHPGDVIEVPGLLDLSSLWQIYAVDRPTLKDRTFVPATHPAFAERETPKSIFATLREGDVLVHHPYDSFSTSVQRFIEQAAADPNVLAIKQTLYRTSGDSPIVRALIDAAEAGKQVVALVEIKARFDEQANIAWARALEQAGVAVAYGLVGLKTHCKTALVVRREGPTIRRYCHVGTGNYNSKTARLYEDVGLLTAAPDIGADLTDLFNSLTGYSRKLSYRNLLVAPHGIRAGIIDRVEREVAAHRAEGAHNGKGRIRLKMNALVDEQVIDALYRASRAGVRIEVVVRGICALRPGAQGISENIIVRSILGRFLEHSRILHFRAIDEFWIGSADMMHRNLDRRVEVMAQVKNPRLTAQLDELFESALDPCTRCWELGPDGQWTASPQEGHSVRDHQESLMERHRSP test_MD_idx006355 test +udpglucuronate OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O MSIKLNSGYEMPLVGFGCWKVDNATCADTVYNAIKVGYRLFDAAMDYGNCKEIGEGINRALDEGLVARDELFITSKLWNSYHDPKNVELALKKVLSDMKLDYIDLFLIHFPIAFKFVPFEEKYPPAFYCGDGDNFHYEDVPLLETWKAMEKLTKGGKAKSIGISNFSAALIYDLLRGAEIKPAVLQIEHHPYLQQPRLIEYVQSQGIAITAYSSFGPQSFLELKHSKALDTPTLFEHKTITSIADKYKKTPAQVLLRWASQRDIAIIPKSNNPDRLLQNLEVNDFNLSKEDFDEISKLDQDLRFNNPWDWDTKNRIPIFA test_WT_idx005172 test +geranyl diphosphate O=C(O)CC(=O)C(=O)O MSDNSVVLRYDGSEYTYPVIDSTVGDKGFDIGKLRAQTGLVTLDSGYGNTAAYKSAITYLDGEAGILRYRGYPIEQLAERSTFLEVAYLLINGELPTVDQLSAFKGDITQHTLLHEDVKNFYRGFPRDAHPMAMLSSVVSALSTFYQDSHNPFDEQQRNLSTIRLLAKLPTIAAYAYKKSVGHPFVYPRNDLGYVENFLRMTFSVPAQEYDLDPVVVSALDKLLILHADHEQNCSTSTVRLVGSSQANMFASISAGINALWGPLHGGANQSVLEMLEGIRDNGGDVDAFIRKVKNKEDGVRLMGFGHRVYKNFDPRAKIIKAAAHDVLSALGKSDELLDIALKLEEHALSDDYFVSRSLYPNVDFYTGLIYRAMGFPTEMFTVLFALGRLPGWIAQWHEMIKEPGSRIGRPRQIYTGVVERDFVPVEER test_WT_idx008603 test +nad+ CC(=O)C(C)(O)C(=O)O MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKEAIAEKDASWRKATENGFKVGTYEELIPQADLVINLTPDKQHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG test_MD_idx000327 test +l-tryptophan CCCCc1ccc(O)cc1 MSKTQEFRPLTLPPKLSLSDFNEFIQDIIRIVGSENVEVISSKDQIVDGSYMKPTHTHDPHHVMDQDYFLASAIVAPRNVADVQSIVGLANKFSFPLWPISIGRNSGYGGAAPRVSGSVVLDMGKNMNRVLEVNVEGAYCVVEPGVTYHDLHNYLEANNLRDKLWLDVPELGGGSVLGNAVERGVGYTPYGDHWMMHSGMEVVLANGELLRTGMGALPDPKRPETMGLKPEDQPWSKIAHLFPYGFGPYIDGLFSQSNMGIVTKIGIWLMPNPRGYQSYLITLPKDGDLKQAVDIIRPLRLGMALQNVPTIRHILLDAAVLGDKRSYSSRTEPLSDEELDKIAKQLNLGRWNFYGALYGPEPIRRVLWETIKDAFSAIPGVKFYFPEDTPENSVLRVRDKTMQGIPTYDELKWIDWLPNGAHLFFSPIAKVSGEDAMMQYAVTKKRCQEAGLDFIGTFTVGMREMHHIVCIVFNKKDLIQKRKVQWLMRTLIDDCAANGWGEYRTHLAFMDQIMETYNWNNSSFLRFNEVLKNAVDPNGIIAPGKSGVWPSQYSHVTWKL test_MD_idx003379 test +adenylylsulfate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MMSNDRKVTEIENSPVTEVRPEEHAWYPDDSALAAPPAATPAAISDQLPSDRYLNRELSWLDFNARVLALAADKSMPLLERAKFLAIFASNLDEFYMVRVAGLKRRDEMGLSVRSADGLTPREQLGRIGEQTQQLASRHARVFLDSVLPALGEEGIYIVTWADLDQAERDRLSTYFNEQVFPVLTPLAVDPAHPFPFVSGLSLNLAVTVRQPEDGTQHFARVKVPDNVDRFVELAAREASEEAAGTEGRTALRFLPMEELIAAFLPVLFPGMEIVEHHAFRITRNADFEVEEDRDEDLLQALERELARRRFGSPVRLEIADDMTESMLELLLRELDVHPGDVIEVPGLLDLSSLWQIYAVDRPTLKDRTFVPATHPAFAERETPKSIFATLREGDVLVHHPYDSFSTSVQRFIEQAAADPNVLAIKQTLYRTSGDSPIVRALIDAAEAGKQVVALVEIKARFDEQANIAWARALEQAGVHVAYGLVGLKTHCKTALVVRREGPTIRRYCQVGTGNYNSKTARLYEDVGLLTAAPDIGADLTDLFNSLTGYSRKLSYRNLLVAPHGIRAGIIDRVEREVAAHRAEGAHNGKGRIRLKMNALVDEQVIDALYRASRAGVRIEVVVRGICALRPGAQGISENIIVRSILGRFLEHSRILHFRAIDEFWIGSADMMHRNLDRRVEVMAQVKNPRLTAQLDELFESALDPCTRCWELGPDGQWTASPQEGHSVRDHQESLMERHRSP test_MD_idx006357 test +d-glucosamine 1-phosphate CC1=CC(=O)c2ccccc2C1=O MSSNTRVALVTGANKGIGFAIVRDLCRQFAGDVVLTARDVARGQAAVKQLQAEGLSPRFHQLDIIDLQSIRALCDFLRKEYGGLDVLVNNAAIAFQLDNPTPFHIQAELTMKTNFMGTRNVCTELLPLIKPQGRVVNVSSTEGVRALNECSPELQQKFKSETITEEELVGLMNKFVEDTKNGVHRKEGWSDSTYGVTKIGVSVLSRIYARKLREQRAGDKILLNACCPGWVRTDMGGPKAPKSPEVGAETPVYLALLPSDAEGPHGQFVTDKKVVEWGVPPESYPWVNA test_WT_idx004984 test +d-glucose 1-phosphate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MPMDFQPTSSHSNWVVQRFGGTSVGKFPVQIVDDIVKHYSKPDGPNNNVAVVCSARSSYTKAEGTTSRLLKCCDLASQESEFQDIIEVIRQDHIDNADRFILNPALQAKLVDDTNKELELVKKYLNASKVLGEVSSRTVDLVMSCGEKLSCLFMTALCNDRGCKAKYVDLSHIVPSDFSASALDNSFYTFLVQALKEKLAPFVSAKERIVPVFTGFFGLVPTGLLNGVGRGYTDLCAALIAVAVNADELQVWKEVDGIFTADPRKVPEARLLDSVTPEEASELTYYGSEVIHPFTMEQVIRAKIPIRIKNVQNPLGNGTIIYPDNVAKKGESTPPHPPENLSSSFYEKRKRGATAITTKNDIFVINIHSNKKTLSHGFLAQIFTILDKYKLVVDLISTSEVHVSMALPIPDADSLKSLRQAEEKLRILGSVDITKKLSIVSLVGKHMKQYIGIAGTMFTTLAEEGINIEMISQGANEINISCVINESDSIKALQCIHAKLLSERTNTSNQFEHAIDERLEQLKRLGI test_MD_idx006305 test +1,3,7-trimethylurate N=C(O)c1cnccn1 MSALRPALVIVDMLNDFIDGALATPEAKATVAPARKVLEAFRRNGWPVIYVNDAHYPTDIEMPLWGPHAMKGTRGAEVYSELAPREGEYVLEKHAYSGFFGTALDHILRSLGVDTVVLVGLDADICVRHTAADAFFRGYKVVVVRDAVAARIDKNWETYYKKVYGATVLNSDEVESYLRSAQPITAR test_WT_idx011668 test +4-trimethylammoniobutanoate N=C(O)Cc1ccc(O)cc1 MARFINLETESMKQHLLSAAILAACAGVGAAPAHAQSQPQSQPSPDRRRSAPAAGQVTIRRDGYGMPHVYANTVYGIFYGYGYAVAQDRLFQMEMARRSTQGQVAEVLGEKMVAFDKSIRGNFSPERIQRQLAALPASERQILDGYAAGMNAWIARVRAEPGTLMPKEFNDLQFQPSDWTPYDVAMVFVGTMANRFSDANSEIDNLALLTALRDKHGEARAMQIFNQLRWMTDSRALTTVPEEEGVYQPATYQPATARAPAKLSYALPRYDGTPPMLERVARDPQTRGVLQDAPADAPARLLAQFAQSGQPGIAGFPTTSNMWIVGREHAKDARSILLNGPQFGWWNPAYTYGIGLHGAGYDVVGNTPFAYPSILFGHNAHVTWGSTAGFGDDVDIYAEKLDPADRTRYFHNGEWKTMEKRTELIQVKDGKPVLMDVYRTVHGIVTKFDDKQHVAYAKARAWEGFELQSLMAWTHKTQARNWDQWKQQAARHALTINWYYADDRGNIGYAHTGFYPKRKPGHDPRLPVPGTGEMDWDGMLPFATNPQVYNPRQGYIANWNNQPMRGYPSTDLFAIVWGQADRYAEIETRMKAMTADGGKISAQQMWDLIRTTSYADVNRRHFLPFLQRAVAGLPADDARARLVADLSTWDGMGTSDKQPGYYDNAGSAVMDAWLRAMLRSTLADEMPADFFKWYSATGYPTPATPATGSLNLTVGVKVLFNALAGPNAGVPQPYDFFNGKRPEAVSLAALDEALAALQKAYGQDPAAWRIPAPPMVFAPKNFLGVPQADDKAVLSFSATQNRGTENNMTVFDGKGVRAVDVVAPGQSGFVAPDGTPSVHTRDQFDLYNHFGSKRVWFTDVEVRANTKSVETLRY test_WT_idx011576 test +nadp+ [Mg+2] MGRVYYGGVERTYLYRGRILNLALEGRYEIVEHKPAVAVIALREGRMLFVRQMRPAVGLAPLEIPAGLIEPGEDPLEAARRELAEETGLSGDLTYLFSYFVSPGFTDEKTHVFLAENLKEVEAHPDQDEAIEVVWMRPEEALERHQRGEVEFSATGLVGVLYYHAFLRGR test_MD_idx001962 test +2,3-hexanedione N[C@@H](Cc1ccccc1)C(=O)O MAAVVLENGVLSRKLSDFGQETSYIEDNSNQNGAISLIFSLKEEVGALAKVLRLFEENDINLTHIESRPSRLNKDEYEFFTYLDKRTKPVLGSIIKSLRNDIGATVHELSRDKEKNVPWFPRTIQELDRFANQILSYGAELDADHPGFKDPVYRARRKQFADIAYNYRHGQPIPRVEYTEEEKQTWGTVFRTLKALYKTHACYEHNHIFPLLEKYCGFREDNIPQLEDVSQFLQTCTGFRLRPVAGLLSSRDFLGGLAFRVFHCTQYIRHGSKPMYTPEPDICHELLGHVPLFSDRSFAQFSQEIGLASLGAPDEYIEKLATIYWFTVEFGLCKEGDSIKAYGAGLLSSFGELQYCLSDKPKLLPLELEKTACQEYSDTEFQPLYYVAESFSDAKEKVRTFAATIPRPFSVRYDPYTQRVEVLDNTQQLKILADSINSEVGILCNALQKIKS test_MD_idx000587 test +nadph O=O MTLSEDTLRAVEATAGLIAAQGIEFTRAFYERMLTKNEELKNIFNLAHQRTLRQPKALLDSLVAYALNIRRINELYELKGKGLPVPPEHWAELQGFFSAAERVANKHTSFGIQPAQYQIVGAHLLATIEDRITKDKDILAEWAKAYQFLADLFIKREEEIYAATEGCKGGWRQTRTFRVEEKTRVNEIICKFRLVPAEEGAGVVEHRPGQYLAIFVRSPEHFQHQQIRQYSIISAPNSAYYEIAVHRDEKGTVSRYLHDYVSTGDLLEVAPPYGDFFLRYLEADEQAPADTQASQEFQMLQSGAINFAAEKTMPIVLISGGIGQTPLLSMLRFLAQKEGKETARPIFWIHAAHNSRVRAFKEEVDAIRETALPSLRVVTFLSEVRATDREGEDYDFAGRINLDRISELTKLEADNANPHYFFVGPTGFMTAVEEQLKTKSVPNSRIHFEMFGPFKASH test_WT_idx001314 test +maltotriose O/N=C/Cc1c[nH]c2ccccc12 MEDIIIGVVALAAVLLFFLYQKPKTKRYKLPPGPSPLPVIGNLLQLQKLNPQRFFAGWAKKYGPILSYRIGSRTMVVISSAELAKELLKTQDVNFADRPPHRGHEFISYGRRDMALNHYTPYYREIRKMGMNHLFSPTRVATFKHVREEEARRMMDKINKAADKSEVVDISELMLTFTNSVVCRQAFGKKYNEDGEEMKRFIKILYGTQSVLGKIFFSDFFPYCGFLDDLSGLTAYMKECFERQDTYIQEVVNETLDPKRVKPETESMIDLLMGIYKEQPFASEFTVDNVKAVILDIVVAGTDTAAAAVVWGMTYLMKYPQVLKKAQAEVREYMKEKGSTFVTEDDVKNLPYFRALVKETLRIEPVIPLLIPRACIQDTKIAGYDIPAGTTVNVNAWAVSRDEKEWGPNPDEFRPERFLEKEVDFKGTDYEFIPFGSGRRMCPGMRLGAAMLEVPYANLLLSFNFKLPNGMKPDDINMDVMTGLAMHKSQHLKLVPEKVNKY test_WT_idx006882 test +ethanol O=C(O)[C@H](O)COP(=O)(O)O MTVLKMTDLDLQGKRVLIREDLNVPVKDGVVTSDARILASLPTIKLALEKGAAVMVCSHLGRPTEGEFSAENSLKPVADYLSKALGREVPLVSDYLNGVDVKAGDIVLFENVRFNKGEKKNADELAKQYAALCDVFVMDAFGTAHRAEGPTHGVAKFAKVAAAGPLLAAELDALGKALGAPAKPMAAIVAGSKVSTKLDVLNSLSQICDLLIVGGGIASTFLAAAGHPVGKSLYEPDLLDTARAIAAKVNVPLPTDVVVAKEFAESAEATVKLIADVAADDMILDIGPQTAEHFAQLLKTSKTILWNGPVGVFEFDQFGNGTKVLAKAIADSAAFSIAGGGDTLAAIDKYGVADQISYISTGGGAFLEFVEGKVLPAVEVLESRAKA test_WT_idx009897 test +isocitrate O=P(O)(O)OC[C@@H](O)[C@@H](O)c1c[nH]c2ccccc12 MERYESLFAQLKERKEGAFVPFVTLGDPGIEQSLKIIDTLIEAGADALELGIPFSDPLADGPTIQNATLRAFAAGVTPAQCFEMLALIRQKHPTIPIGLLVYANLVFNKGIDEFYAQCEKVGVDSVLVADVPVEESAPFRQAALRHNVAPIFICPPNADDDLLRQIASYGRGYTYLLSRAGVTGAENRAALPLNHLVAKLKEYNAAPPLQGFGISAPDQVKAAIDAGAAGAISGSAIVKIIEQHINEPEKMLAALKVFVQPMKAATRS test_MD_idx002146 test +1-(5'-phosphoribosyl)-5-formamido-4-imidazolecarboxamide [No] MNSEPVYPRFPFARPSGDEPPAEFHRLLRECPVSRVELWDGSHPWLVVKHKDVCEVLTDPRLSKVRQRDGFPEMSPGGKAAARNRPTFVDMDAPDHMHQRSMVSAFFNDEYVESRLPFIRDTVQHYLDRLIRAGKDGKEVDLVKHFALPIPSHIIYDILGIPIEDFEYLSGCDATRTNGSSTAAAAQAANKEILEYLERLVDKKTTNPSHDVISTLVIQQLKPGHIEKLDVVQIAFLLLVAGNATVVSMIALGVVTLLEHPDQLSRLLEDPSLSNLFVEELCRFHTASALATRRVATVDIELRGQKIRAGEGIIASNQAANRDPEVFPDPDTFDMFRKRGPEEALGFGYGDHRCIAEMLARAELETVFSTLFQTLPSLKLAIPKSEIQWTPPTRDVGIVGLPVTWDRD test_WT_idx007912 test +cellotetraose Cc1ccccc1C(=O)[O-] MNAAAVTPPPEKFNFAEHLLQTNRVRPDKTAFVDDVSSLSFAQLEVKARQLASALRAIGVKREERVLLLMLDGTDWPVSFLGAIYAGIVPVAVNTLLTADDYAYMLEHSRAQAVLVSGALHPVLKAALTKSDHEVQRVVVSRPAAPLEPGEVDFAAFVGAQAPLEKPAATQADDPAFWLYSSGSTGRPKGVVHTHANPYWSPELYGRHTLHLREDDVCFSAAKLFFAYGLGNALTFPMTVGATSLLMGERPTPDAVFKRWLGGVGGVKSTVFYGAPTGYAGMLAAPNLPSRDQVALRLAASAGEALPAEIGQRFQRHFGIDIVDGIGSTEMLHIFLSNLPDRVRYGTTGWPVPGYQIELRGDGGGPVADGEPGDLYIHGPSSATMYWGNRAKSRDTFQGGWTKSGDKYVRNDDGSYTYAGRTDDMLKVSGIYVSPFEIEATLVQHPGVLEAAVVGVADEHGLTKPKAYVVARPGQTLSETELKTFIKDRLAPYKYPRSAVFVAELPKTATGKIQRFKLREGVLG test_WT_idx013940 test +mg2+ Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 MAEAASCARKGTKYAEGTQPFTVLIEGNIGSGKTTYLNHFEKYKNDICLLTEPVEKWRNVNGVDLLELMYKDPKKWAMPFQSYVTLTMLQSHTAPTNKKLKIMERSIFSARYCFVENMRRNGSLEQGMYNTLEEWYKFIEESIHVQADLIIYLRTSPEVAYERIRQRARSEESCVPLKYLQELHELHEDWLIHQRRPQSCKVLVLDADLNLENIGTEYQRSESSIFDAISSNQQPSPVLVSPSKRQRVAR test_MD_idx005905 test +3-phospho-d-glycerate OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O MAALRQPQVAELLAEARRAFREEFGAEPELAVSAPGRVNLIGEYTDYNQGLVLPMALELMTVLVGSPRKDGLVSLLTTSEGADEPQRLQFPLPTAQRSLEPGTPRWANYVKGVIQYYPAAPLPGFSAVVVSSVPLGGGLSSSASLEVATYTFLQQLCPDSGTIAARAQVCQQAEHSFAGMPCGIMDQFISLMGQKGHALLIDCRSLETSLVPLSDPKLAVLITNSNVRHSLASSEYPVRRRQCEEVARALGKESLREVQLEELEAARDLVSKEGFRRARHVVGEIRRTAQAAAALRRGDYRAFGRLMVESHRSLRDDYEVSCPELDQLVEAALAVPGVYGSRMTGGGFGGCTVTLLEASAAPHAMRHIQEHYGGTATFYLSQAADGAKVLCL test_MD_idx006160 test +phenylglyoxal OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O MNPLSYTDERLDKTLRQLKPLFMKAFSAHDDSDVEWILFAFAPGRVNFIGEHVDYMGGYVCPAAVGDGCHILVGRVKHITDHKLRFSTTRDEYFELGHLGEKDHNKAWTTFIRGATSIRLSHHGVKLGAEPLKGICMMILGTLEMGAGMSASASFGIALLNALSTTITGRYKNPQLTPGRRYAILPRESHDEMIDLVKQGRRIETEFCGVQVGIMDQFASAFSVSNKFMVLDCTALTHKLCDITPVTGDDACFLLIDSMIKHDLLGATSGTYNTVRSDQEQAQEKISKQILGGKPFTFTELVRDPHKYTTTGDAVHFIKSCQKQLTRGEFERGYYNVTEQIRTRDFIALTDASTGLTHEERFREAGRILNEAHEGMRTLMKITTAELDFIHETINQEPGVAGGRMMGGGFGGCIILLLKKNVVDSVVCRVREKFKARFGVENKVYPVVMGDGAFVVSLANKSGPDSNL test_WT_idx009779 test +nad+ CC(C)(OO)c1ccccc1 MVSQETIKHVKDLIAENEIFVASKTYCPYCHAALNTLFEKLKVPRSKVLVLQLNDMKEGADIQAALYEINGQRTVPNIYINGKHIGGNDDLQELRETGELEELLEPILAN test_WT_idx001210 test +sn-glycero-3-phosphocholine O=P(O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O MKAILIPFLSLLIPLTPQSAFAQSEPELKLESVVIVSRHGVRAPTKATQLMQDVTPDAWPTWPVKLGWLTPRGGELIAYLGHYQRQRLVADGLLAKKGCPQPGQVAIIADVDERTRKTGEAFAAGLAPDCAITVHTQADTSSPNPLFNPLKTGVCQLDNANVTDAILSRAGGSIADFTGHRQTAFRELERVLNFSQLNLCLNREKQDESCSLTQALPSELKVSADNASLTGAVSLASMLTEIFLLQQAQGMPEPGWGRITDSHQWNTLLSLHNAQFYLLQRTPEVARSRATPLLDLIMAALTPHPPQKQAYGVTLPTSVLFIAGHDTNLANLGGALELNWTLPDQPDNTPPGGELVFERWRRLSDNSQWIQVSLVFQTLQQMRDKTPLSLNTPPGEVKLTLAGCEERNAQGMCSLAGFTQIVNEARIPACSL test_MD_idx006819 test +3-phospho-d-glycerate O=Cc1ccc(C=O)o1 MFQTTLHLLFVLVVTGRGLAAPSTPTGWQFNLKAERSGIVALESIVVSPTLVVFFDRATNDPLQINNHSAWGALWNLETSTVRALDVLTNSFCASGALLSNGTMASIGGDPNGFPGNPAIHPGTQAIRLFEPCDSPTGEGCTLFEDPVTLHLLEKRWYPSSVRIFDGSLLIVGGMHEETPFYNTDPALSFEFFPPKESTPRPSEFLNRSLPANLFPRVFALPDGKVFMVANNQSIIYDIEANTERILPDIPNNVRVTNPIDGSAILLPLSPPDFVPEVLVCGGTQTDTIDPSLLTSQTPASSQCSRIRLDEEGIARGWEVEHMLEGRMMPELVHLPNGQVLIANGARTGFAAIASVSDPVGGSNADHAVLVPSLYTPDAPLGTRISNVGLPSSGIARVYHSSITLTPQGNFLIAGSNPNNNSSVTAGVKFPSEFRVQTLDPPFMFVERPKILSMPKKLAFGKSFTVPIAVPSTLAHPGAKVQVSLMDLGFSSHAFHSSARLVFMNAKISQDGKSLTFTTPPNGRVYPPGPATIFLTIDDVTSEGAWVMMGSGNPPPTLE test_WT_idx006145 test +moxalactam N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MEILPIPAESFKVGFIGAGKMAESIARGVVASGVLPPNRICTAVHSNLNRRDVFESFGVNVFSTSEEVVKESDVVIFSVKPQVVKKAVTELKSKLSKNKILVSVAAGIKLNDLQEWSGQDRFIRVMPNTPAAVGEAASVMSLGTGATEEDGAIVAMLFGAVGKILKADEKMFDAVTGLSGSGPAYIFLAIEALADGGVAAGLPRELALSLASQTVSSWSCNDG test_WT_idx007726 test +nad+ N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1 MATTHLDVCAVVPAAGFGRRMQTECPSQYLSIGNQTILEHSVHALLAHPRVKRVVIAISPGDSRFAQLPLANHPRITVVDGGEERADSVLAGLKAAGDAQWVLVHDAARPCLHQDDLARLLALSETSRTGGILAAPVRDTMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGATITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT test_MD_idx001616 test +nadh N MRDVFEMMDRYGHEQVIFCRHPQTGLKAIIALHNTTAGPALGGCRMIPYASTDEALEDVLRLSKGMTYKCSLADVDFGGGKMVIIGDPKKDKSPELFRVIGRFVGGLNGRFYTGTDMGTNPEDFVHAARESKSFAGLPKSYGGKGDTSIPTALGVFHGMRATARFLWGTDQLKGRVVAIQGVGKVGERLLQLLVEVGAYCKIADIDSVRCEQLKEKYGDKVQLVDVNRIHKESCDIFSPCAKGGVVNDDTIDEFRCLAIVGSANNQLVEDRHGALLQKRSICYAPDYLVNAGGLIQVADELEGFHEERVLAKTEAIYDMVLDIFHRAKNENITTCEAADRIVMERLKKLTDIRRILLEDPRNSARR test_WT_idx001754 test +2-phospho-d-glycerate N[C@@H](CS)C(=O)O MQEKDASSQGFLPHFQHFATQAIHVGQDPEQWTSRAVVPPISLSTTFKQGAPGQHSGFEYSRSGNPTRNCLEKAVAALDGAKYCLAFASGLAATVTITHLLKAGDQIICMDDVYGGTNRYFRQVASEFGLKISFVDCSKIKLLEAAITPETKLVWIETPTNPTQKVIDIEGCAHIVHKHGDIILVVDNTFMSPYFQRPLALGADISMYSATKYMNGHSDVVMGLVSVNCESLHNRLRFLQNSLGAVPSPIDCYLCNRGLKTLHVRMEKHFKNGMAVAQFLESNPWVEKVIYPGLPSHPQHELVKRQCTGCTGMVTFYIKGTLQHAEIFLKNLKLFTLAASLGGFESLAELPAIMTHASVLKNDRDVLGISDTLIRLSVGLEDEEDLLEDLDQALKAAHPPSGSHS test_MD_idx008461 test +nad+ CCOP(=S)(OCC)Oc1nc(Cl)c(Cl)cc1Cl MQPKIYWIDNLRGIACLMVVMIHTTTWYVTNAHSVSPVTWDIANVLNSASRVSVPLFFMISGYLFFGERSAQPRHFLRIGLCLIFYSAIALLYIALFTSINMELALKNLLQKPVFYHLWFFFAIAVIYLVSPLIQVKNVGGKMLLVLMAVIGIIANPNTVPQKIDGFEWLPINLYINGDTFYYILYGMLGRAIGMMDTQHKALSWVSAALFATGVFIISRGTLYELQWRGNFADTWYLYCGPMVFICAIALLTLVKNTLDTRTIRGLGLISRHSLGIYGFHALIIHALRTRGIELKNWPILDIIWIFCATLAASLLLSMLVQRIDRNRLVS test_WT_idx010927 test +2,6-dimethoxyphenol OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O MKAIIVKPPNAGVQVKDVDEKKLDSYGKIKIRTIYNGICGADREIVNGKLTLSTLPKGKDFLVLGHEAIGVVEESYHGFSQGDLVMPVNRRGCGICRNCLVGRPDFCETGEFGEAGIHKMDGFMREWWYDDPKYLVKIPKSIEDIGILAQPLADIEKSIEEILEVQKRVPVWTCDDGTLNCRKVLVVGTGPIGVLFTLLFRTYGLEVWMANRREPTEVEQTVIEETKTNYYNSSNGYDKLKDSVGKFDVIIDATGADVNILGNVIPLLGRNGVLGLFGFSTSGSVPLDYKTLQEIVHTNKTIIGLVNGQKPHFQQAVVHLASWKTLYPKAAKMLITKTVSINDEKELLKVLREKEHGEIKIRILWE test_MD_idx002949 test +nadh N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKKGYEVLRDPHLNKGMAFTLEERQQLNIHGLLPPCFLGQDAQVYSILKNFERLTSDLDRYILLMSLQDRNEKLFYKVLTSDIERFMPIVYTPTVGLACQHYGLAFRRPRGLFITIHDRGHIATMLQSWPESVIKAIVVTDGERILGLGDLGCYGMGIPVGKLALYTACGGVKPHQCLPVMLDVGTDNETLLKDPLYIGLRHKRIRGQAYDDLLDEFMEAVTSRYGMNCLIQFEDFANANAFRLLHKYRNKYCTFNDDIQGTASVAVAGLLAALRITKNRLSDHTVLFQGAGEAALGIANLIVMAMQKEGVSKEEAIKRIWMVDSKGLIVKGRASLTPEKEHFAHEHCEMKNLEDIVKDIKPTVLIGVAAIGGAFTQQILQDMAAFNKRPIIFALSNPTSKAECTAEQLYKYTEGRGIFASGSPFDPVTLPSGQTLYPGQGNNSYVFPGVALGVISCGLKHIGNDVFLTTAEVIAQEVSEENLQEGRLYPPLVTIQQVSLKIAVRIAKEAYRNNTASTYPQPEDLEAFIRSQVYSTDYNCFVADSYTWPEEAMKVKL test_MD_idx000226 test +methyl glyoxal OC1OC[C@@H](O)[C@@H](O)[C@H]1O MKCLVVGHVVRDIVKKGNKVLERLGGGAYYSALALSRFCDVEILTSFSNLPEEWIKELESMAKLQVVPSETTTTYELTYLDGNRRRLKLLERASPIEELPDGEYDVLLMNPVAREVPPALVTSALKKFPFVAVDIQGFIRSSSPGEIQYQPIDGSFLKGVKILHADLGEYQYLQGFSPEFVDVLLLSNGPEPGKAFLHGREYTFEPVHVGVDESTGAGDVFLGAFTGFYSQCPFVQALKRAAAFTALFLKNRSVDFSMDDVNELAMKVEVKRV test_WT_idx009798 test +syringaldazine CO MTHLNIANRVDSFFIPCVTLFGPGCVRETGVRARSLGARKALIVTDAGLHKMGLSEVVAGHIREAGLQAVIFPGAEPNPTDVNVHDGVKLFEREECDFIVSLGGGSSHDCAKGIGLVTAGGGHIRDYEGIDKSTVPMTPLISINTTAGTAAEMTRFCIITNSSNHVKMVIVDWRCTPLIAIDDPSLMVAMPPALTAATGMDALTHAIEAYVSTAATPITDACAEKAIVLIAEWLPKAVANGDSMEARAAMCYAQYLAGMAFNNASLGYVHAMAHQLGGFYNLPHGVCNAILLPHVSEFNLIAAPERYARIAELLGENIGGLSAHDAAKAAVSAIRTLSTSIGIPAGLAGLGVKADDHEVMASNAQKDACMLTNPRKATLAQVMAIFAAAM test_MD_idx002724 test +d-galactose C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C MFNSDNLRLDGKCAIITGAGAGIGKEIAITFATAGASVVVSDINADAANHVVDEIQQLGGQAFACRCDITSEQELSALADFAISKLGKVDILVNNAGGGGPKPFDMPMADFRRAYELNVFSFFHLSQLVAPEMEKNGGGVILTITAMAAENKNINMTSYASSKAAASHLVRNMAFDLGEKNIRVNGIAPGAILTDALKSVITPEIEQKMLQHTPIRRLGQPQDIANAALFLCSPAASWVSGQILTVSGGGVQELN test_MD_idx002592 test +cephaloridine Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H]2OP(=O)(O)O[C@H]21 MDDKPNPEALSDSSERLFSFGVIADVQFADLEDGFNAQGTRRRYYRHSLLHLQGAIEDWNNESSMPCCVLQLGDIIDGYNAQYNASKKSLELVMDMFKRLKVPVHHTWGNHEFYNFSREYLTHSKLNTKFLEDQIVHHPETMPSEDYYAYHFVPFPKFRFILLDAYDLSVLGVDQSSPKYEQCMKILREHNPNTELNSPQGLSEPQFVQFNGGFSQEQLNWLNEVLTFSDTNQEKVVIVSHLPIYPDASDNVCLAWNYRDALAVIWSHECVVCFFAGHTHDGGYSEDPFGVYHVNLEGVIETAPDSQAFGTVHVYPDKMMLKGRGRVPDRIMNYKKERAFHC test_MD_idx007621 test +inosine CCC(=O)[O-] MSHYDTNLDKNEANYVPLSPLTFLERTKDIYPNYEALVYESRSYTWEEVYKRCVKFASALDKLGVKTGDTVSIMAFNTPEIFEAHYSIPMVGAVINAINTRLDPNTISYILQHSDAKVLIVDRQFHDVIEKALKNVKNKITIIDIDDQDIDTSSFKRIGELEYESFLNTGNENYEWKKPKDEWEAISLGYTSGTTGNPKGVVYHHRGSYLMATGSVTAWNMPNKLNFLCVVPMFHCNGWCYPWTLAMLHARVICLRNIDVKKMFELIDKYEVTHFGGAPIVLNMIVNAPKEDQKALKRKVNVLTAGAPPPSIIFEKMENLGFEVMHVYGLTETYGHMLQCAWNDDWNSLEKDKKNEIKARQGVRYPNTEGAIVMDPETMKPVPKDGKTMGEIMIRGNIVMKGYYKDKEATDKSMAGGWFHSGDLAVTHPDGYIKIQDRSKDIIISGGENISSIEIENAIAKHPSVSLAAVVAKPDEKWGETPCAFVELIKDKPATEKEIIDFCRETLAGFKLPKSVIFCDLPKTSTGKIQKFELRKKVKELS test_WT_idx013991 test +nad+ C=Cc1c2[nH]c(c1C)Cc1[nH]c(c(CCC(=O)O)c1C)Cc1[nH]c(c(C)c1CCC(=O)O)Cc1[nH]c(c(C)c1C=C)C2 MGRTVVVLGGGISGLAASYHLSRAPCPPKVVLVESSERLGGWIRSVRGPNGAIFELGPRGIRPAGALGARTLLLVSELGLDSEVLPVRGDHPAAQNRFLYVGGALHALPTGLRGLLRPSPPFSKPLFWAGLRELTKPRGKEPDETVHSFAQRRLGPEVASLAMDSLCSGVFAGNSRELSIRSCFPSLFQAEQTHRSILLGLLLGAGRTPQPDSALIRQALAERWSQWSLRGGLEMLPQALETHLTSRGVSVLRGQPVCGLSLQAEGRWKVSLRDSSLEADHVISAIPASVLSELLPAEAAPLARALSAITAVSVAVVNLQYQGAHLPVQGFGHLVPSSEDPGVLGIVYDSVAFPEQDGSPPGLRVTVMLGGSWLQTLEASGCVLSQELFQQRAQEAAATQLGLKEMPSHCLVHLHKNCIPQYTLGHWQKLESARQFLTAHRLPLTLAGASYEGVAVNDCIESGRQAAVSVLGTEPNS test_MD_idx004272 test +d-glutamate O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1 MNVKGKVILSMLVVSTVIVVFWEYIHSPEGSLFWINPSRNPEVGGSSIQKGWWLPRWFNNGYHEEDGDINEEKEQRNEDESKLKLSDWFNPFKRPEVVTMTKWKAPVVWEGTYNRAVLDNYYAKQKITVGLTVFAVGRYIEHYLEEFLTSANKHFMVGHPVIFYIMVDDVSRMPLIELGPLRSFKVFKIKPEKRWQDISMMRMKTIGEHIVAHIQHEVDFLFCMDVDQVFQDKFGVETLGESVAQLQAWWYKADPNDFTYERRKESAAYIPFGEGDFYYHAAIFGGTPTQVLNITQECFKGILKDKKNDIEAQWHDESHLNKYFLLNKPTKILSPEYCWDYHIGLPADIKLVKMSWQTKEYNVVRNNV test_WT_idx008900 test +nadp+ O=P([O-])([O-])[O-] MENGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYGEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMYEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGMSTVPEVIVARHCGLRVFGFSLIANKVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLPDKAS test_MD_idx001106 test +s-adenosyl-l-methionine N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MVKTVAVMVGSLRKDSLNHKLMKVLQKLAEGRLEFHLLHIGDLPHYNDDLWADAPESVLRLKDRIEHSDAVLAITPKYNRSYPGMIKNAIDWATRPYGQNSWKGKPAAVIGTSPGVIGAALAQARLKNDLLHVGTVMMSMPEAYIQWHAEAYAADGSVTDEKTAKFLQGFVDAFVDWIEKHG test_MD_idx004768 test +4-hydroxycinnamyl aldehyde O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MKDTIVLYPNLGRGHLVSMVELGKLILTHHPSLSITILILTPPTTPSTTTTTLACDSNAQYIATVTATTPSITFHRVPLAALPFNTPFLPPHLLSLELTRHSTQNIAVALQTLAKASNLKAIVIDFMNFNDPKALTENLNNNVPTYFYYTSGASTLALLLYYPTIHPTLIEKKDTDQPLQIQIPGLSTITADDFPNECKDPLSYACQVFLQIAETMMGGAGIIVNTFEAIEEEAIRALSEDATVPPPLFCVGPVISAPYGEEDKGCLSWLNLQPSQSVVLLCFGSMGRFSRAQLKEIAIGLEKSEQRFLWVVRTELGGADDSAEELSLDELLPEGFLERTKEKGMVVRDWAPQAAILSHDSVGGFVTHCGWNSVLEAVCEGVPMVAWPLYAAQKMNRMVMVKEMKVALAVNENKDGFVSSTELGDRVRELMESDKGKEIRQRIFKMKMSAAEAMAEGGTSRASLDKLAKLWKQS test_MD_idx001084 test +octanoyl-coa NCCO/C=C/[C@H](N)C(=O)O MVQLSRKATCNSHGQVSSYFLGWEEYEKNPYDVTKNPQGIIQMGLAENQLCFDLLESWLAQNTDAACFKRDGQSVFRELALFQDYHGLSSFKNAFADFMSENRGNRVSFDSNNLVLTAGATSANETLMFCLADPGDAFLLPTPYYPGFDRDLKWRTGVEIVPIQSSSTNGFRITKLALEEAYEQAKKLDLNVKGILITNPSNPLGTTTTQTELNILFDFITKNKNIHLVSDEIYSGTVFNSSEFISVMEILKNNQLENTDVLNRVHIVCSLSKDLGLPGFRVGAIYSNDKDVISAATKMSSFGLVSSQTQYLLSSLLSDKKFTKNYLRENQKRLKNRQRKLVLGLEAIGIKCLKSNAGLFCWVDMRPLLRSKTFEAEMDLWKKIVYEVKLNISPGSSCHCEEPGWFRVCFANMIDETLKLALKRLKMLVDDENSSRRCQKSKSERLNGSRKKTMSNVSNWVFRLSFHDREAEER test_WT_idx004256 test +d-glucose C[C@H](O)[C@@H](N)C(=O)O MSQGRKAAERLAKKTVLITGASAGIGKATALEYLEASNGDMKLILAARRLEKLEELKKTIDQEFPNAKVHVAQLDITQAEKIKPFIENLPQEFKDIDILVNNAGKALGSDRVGQIATEDIQDVFDTNVTALINITQAVLPIFQAKNSGDIVNLGSIAGRDAYPTGSIYCASKFAVGAFTDSLRKELINTKIRVILIAPGLVETEFSLVRYRGNEEQAKNVYKDTTPLMADDVADLIVYATSRKQNTVIADTLIFPTNQASPHHIFRG test_WT_idx005675 test +cephaloridine CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MNCKNMDTSYEIINYLTKDELDIDLSCMDKKERYKIWKRLPKCELHCHLDVCFSVDFFLNVIRKYNIQPNMSDEEIIDYYLFSKPGKSLDEFVEKALRLTDIYIDYTVVEDLAKHAVFNKYKEGVVLMEFRYSPSFMSFKHNLDKDLIHEAIVKGLNEAVALLEYKIQVGLLCTGAGGASHERMKEAAEFCIKHKKDFVGYDHAGHEVDLKPFKDIFDNIREEGISLSVHAGEDVSIPNLNSLYTAINLLHVKRIGHGIRVSESQELIDLVKEKDILLEVCPISNVLLNNVKSMDTHPIRMLYDAGVKVSVNSDDPGMFLTNITDNYEELYTHLNFTLADFMKMNLWAVQKSFVDPDIKNKIISKYF test_MD_idx007500 test +5-propylresorcinol OC1OC[C@@H](O)[C@H](O)[C@H]1O MGLFAGKGVLVTGGARGIGRAIAQAFAREGALVALCDLRPEGKEVAEAIGGAFFQVDLEDERERVRFVEEAAYALGRVDVLVNNAAIAAPGSALTVRLPEWRRVLEVNLTAPMHLSALAAREMRKVGGGAIVNVASVQGLFAEQENAAYNASKGGLVNLTRSLALDLAPLRIRVNAVAPGAIATEAVLEAIALSPDPERTRRDWEDLHALRRLGKPEEVAEAVLFLASEKASFITGAILPVDGGMTASFMMAGRPV test_WT_idx004891 test +nadph CC(C)(C)c1ccc(O)c(O)c1 MSLIATVGPTGGVKNRLNIVDFVKNEKFFTLYVRSLELLQAKEQHDYSSFFQLAGIHGLPFTEWAKERPSMNLYKAGYCTHGQVLFPTWHRTYLSVLEQILQGAAIEVAKKFTSNQTDWVQAAQDLRQPYWDWGFELMPPDEVIKNEEVNITNYDGKKISVKNPILRYHFHPIDPSFKPYGDFATWRTTVRNPDRNRREDIPGLIKKMRLEEGQIREKTYNMLKFNDAWERFSNHGISDDQHANSLESVHDDIHVMVGYGKIEGHMDHPFFAAFDPIFWLHHTNVDRLLSLWKAINPDVWVTSGRNRDGTMGIAPNAQINSETPLEPFYQSGDKVWTSASLADTARLGYSYPDFDKLVGGTKELIRDAIDDLIDERYGSKPSSGARNTAFDLLADFKGITKEHKEDLKMYDWTIHVAFKKFELKESFSLLFYFASDGGDYDQENCFVGSINAFRGTAPETCANCQDNENLIQEGFIHLNHYLARDLESFEPQDVHKFLKEKGLSYKLYSRGDKPLTSLSVKIEGRPLHLPPGEHRPKYDHTQARVVFDDVAVHVIN test_WT_idx001439 test +p-nitrophenyl-beta-d-galactoside CCCCCCCCCCCCCCCC(=O)O MPYKSRWTIDIPDTHLASLLLKSPTAPLSKTHKCYLDAARPETHYLTTHDLRLWSQRLAAGLRKSGLQRGDRVLLFSGNDLFFPVVFLGVIMAGGIFTGANPTFVARELAYQLQDSGATYLLCASNSLETGLEAAKQAKLPQSHIFAYDTSIYDGVTNPQKGCAYWSDLLASEEEGAAFTWDELSTPALSSTTLALNYSSGTTGRPKGVEISHRNYVANMLQYCHTASLHPDYKARLERSRWLCFLPMYHAMAQNIFIAAALYRATPVYIMSKFDFVKMLEYTQRFRITDFILVPPVVVALAKHPAVGQYDLSSVELVGSGAAPLGREVCEEVEKLWPPGKINIKQGWGMTEATCSVTGWNPAEISTSASVGELNANCEAKIMFDGVEVKERNSRGELWVRAPNVMKGYWRNEKATKETKTEDGWLLTGDIAFVDDDGKFHVVDRMKELIKVKGNQVAPAELEALLLEHPAISDVAVIGVVINNDERPRAYVVLRPGQSATANEIAHYLDNKVSAFKRITGGVVFLEAIPKNPSGKILRMKLREQAKEELRVTAKL test_WT_idx013972 test +malonyl-coa Oc1ccc(O)cc1 MADVVTEFGALTDYRKGGVEIIDDDPRNYVFSNVFEVAANAAPYERVAVGKNFEYVIESARAEGTSGWFSCAHDEFVLAMDGQIEVHLLKLDNSDAYVDPDSEGAVAIGEALPEGRKMGRIVLRRGHMALLPVGAAYRFYAEQPAAMLFQSIEGAVTVQKWGEICQTEAA test_WT_idx006626 test +nad+ O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1 MNLSLSDLHRQVSRLVQQESGDCTGKLRGNVAANKETTFQGLTIASGARESEKVFAQTVLSHVANIVLTQEDTAKLLQSTVKHNLNNYELRSVGNGNSVLVSLRSDQMTLQDAKVLLEAALRQESGARGHVSSHSHSVLHAPGTPVREGLRSHLDPRTPPLPPRERPHTSGHHGAGEARATAPSTVSPYGPEARAELSSRLTTLRNTLAPATNDPRYLQACGGEKLNRFRDIQCCRQTAVRADLNANYIQVGNTRTIACQYPLQSQLESHFRMLAENRTPVLAVLASSSEIANQRFGMPDYFRQSGTYGSITVESKMTQQVGLGDGIMADMYTLTIREAGQKTISVPVVHVGNWPDQTAVSSEVTKALASLVDQTAETKRNMYESKGSSAVADDSKLRPVIHCRAGVGRTAQLIGAMCMNDSRNSQLSVEDMVSQMRVQKNGIMVQKDEQLDVLIKLAEGQGRPLLNS test_MD_idx001741 test +xanthine CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@H]12)c1ccco1 MKLWFSTLKLKKAAAVLLFSCVALAGCANNQTNASQPAEKNEKTEMKDDFAKLEEQFDAKLGIFALDTGTNRTVAYRPDERFAFASTIKALTVGVLLQQKSIEDLNQRITYTRDDLVNYNPITEKHVDTGMTLKELADASLRYSDNAAQNLILKQIGGPESLKKELRKIGDEVTNPERFEPELNEVNPGETQDTSTARALVTSLRAFALEDKLPSEKRELLIDWMKRNTTGDALIRAGVPDGWEVADKTGAASYGTRNDIAIIWPPKGDPVVLAVLSSRDKKDAKYDDKLIAEATKVVMKALNMNGK test_WT_idx012008 test +udpgalactose N=C(O)c1cccnc1 MNAAAEAEFNILLATDSYKVTHYKQYPPNTSKVYSYFECREKKTENSKVRKVKYEETVFYGLQYILNKYLKGKVVTKEKIQEAKEVYREHFQDDVFNERGWNYILEKYDGHLPIEVKAVPEGSVIPRGNVLFTVENTDPECYWLTNWIETILVQSWYPITVATNSREQKKILAKYLLETSGNLDGLEYKLHDFGYRGVSSQETAGIGASAHLVNFKGTDTVAGIALIKKYYGTKDPVPGYSVPAAEHSTITAWGKDHEKDAFEHIVTQFSSVPVSVVSDSYDIYNACEKIWGEDLRHLIVSRSTEAPLIIRPDSGNPLDTVLKVLDILGKKFPVTENSKGYKLLPPYLRVIQGDGVDINTLQEIVEGMKQKKWSIENVSFGSGGALLQKLTRDLLNCSFKCSYVVTNGLGVNVFKDPVADPNKRSKKGRLSLHRTPAGNFVTLEEGKGDLEEYGHDLLHTVFKNGKVTKSYSFDEVRKNAQLNIEQDVAPH test_WT_idx008944 test +nh4+ COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341 MESNGVPMITLSSGIRMPALGMGTVETMEKGTEREKLAFLKAIEVGYRHFDTAAAYQTEECLGEAIAEALQLGLIKSRDELFITSKLWCADAHADLVLPALQNSLRNLKLDYLDLYLIHHPVSLKPGKFVNEIPKDHILPMDYKSVWAAMEECQTLGFTRAIGVCNFSCKKLQELMATANSPPVVNQVEMSPTLHQKNLREYCKANNIMITAHSVLGAVGAAWGTKAVMHSKVLHQIAVARGKSVAQVSMRWVYQQGASLVVKSFNEARMKENLKIFDWELTAEDMEKISEIPQSRTSSAAFLLSPTGPFKTEEEFWDEKD test_WT_idx005344 test +3-phospho-d-glycerate N=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(O)n1 MSAPKPFVIGIAGGTASGKTTLAQALARTLGERVALLPMDHYYKDLGHLPLEERLRVNYDHPDAFDLALYLEHAQALLRGLPVEMPVYDFRALTRSPRRTPVRPAPVVILEGILVLYPKELRDLMDLKVFVDADADERFIRRLKRDVLERGRSLEGVVAQYLEQVKPMHLHFVEPTKRYADVIVPRGGQNPVALEMLAAKALARLARMGAA test_MD_idx006102 test +l-arogenate [Mg+2] MSSQFTTPVVTEMQVIPVAGHDSMLMNLSGAHAPFFTRNIVIIKDNSGHTGVGEIPGGEKIRKTLEDAIPLVVGKTLGEYKNVLTLVRNTFADRDAGGRGLQTFDLRTTIHVVTGIEAAMLDLLGQHLGVNVASLLGDGQQRSEVEMLGYLFFVGNRKATPLPYQSQPDDSCDWYRLRHEEAMTPDAVVRLAEAAYEKYGFNDFKLKGGVLAGEEEAESIVALAQRFPQARITLDPNGAWSLNEAIKIGKYLKGSLAYAEDPCGAEQGFSGREVMAEFRRATGLPTATNMIATDWRQMGHTLSLQSVDIPLADPHFWTMQGSVRVAQMCHEFGLTWGSHSNNHFDISLAMFTHVAAAAPGKITAIDTHWIWQEGNQRLTKEPFEIKGGLVQVPEKPGLGVEIDMDQVMKAHELYQKHGLGARDDAMGMQYLIPGWTFDNKRPCMVR test_WT_idx004165 test +p65 Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MLRSSLLPFSYLYEKIINFRNTLYDKGFLKIKKLPVPVISVGNLSVGGSGKTSFVMYLADLLKDKRVCILSRGYKRKSKGTLIVSEYGNLKVSWEEAGDEPYLMAKLLPHVSVVASEDRYKGGLLALEKLSPEVFILDDGFQHRKLHRDLNILLLKKKDLKDRLLPAGNLREPLKEIRRADALVLTYQEVEPFEFFTGKPTFKMFREFCCLLNSDFEEVPFDILKEREVIAFSGLGDNGQFRKVLKNLGIKVKEFMSFPDAYDYSDFTPEEGEIYLTTPKDLIKLQGYENVFALNFKVKLEREEKLKKLIYRIFY test_MD_idx005889 test +5-(aziridin-1-yl)-2,4-dinitrobenzamide C[C@@H](N)C(=O)O MRVVVIGAGVIGLSTALCIHERYHSVLQPLDIKVYADRFTPLTTTDVAAGLWQPYLSDPNNPQEADWSQQTFDYLLSHVHSPNAENLGLFLISGYNLFHEAIPDPSWKDTVLGFRKLTPEELDMFPDYGYGWFHTSLILEGKNYLQWLTERLTERGVKFFQRKVESFEEVAREGADVIVNCTGVWAGALQRDPLLQPGRGQIMKVDAPWMKHFILTHDPERGIYNSPYIIPGTQTVTLGGIFQLGNWSELNNIQDHNTIWEGCCRLEPTLKNARIIGERTGFRPVRPQIRLEREQLRTGPSNTEVIHNYGHGGYGLTIHWGCALEAAKLFGRILEEKKLSRMPPSHL test_MD_idx004618 test +l-tyrosine COc1cc(C(=O)O)ccc1[O-] MGSEALVHVLLVSFPGQGHVNPLLRLGKRLASKGLLVTFTTPESIGKAMRKASNIGEELSPVGDGFIRFEFFEDGWDEDETRRQDLDQYLPQLEKVGKVLIPEMIRRNAEQGRPISCLINNPFIPWVSDVADSLGLPSAMLWVQSCACFTSYYYYYHGLVPFPSETAMEIDVQLPCMPLLKHDEVPSFLYPTTPYPFLRRAIMGQYKNLDKPFCILMDTFQELEHEIIEYMSKISPIKTVGPLFKNPKAPNATVKGDFMKADDCVGWLDSKPASSIVYVSFGSVVYLKQDQWDEIAYGLLNSGVNFLWVMKPPHKDSGYEVLKMPEGFLEKAGDRGKVVQWSPQEQVLAHPSVACFVTHCGWNSTMEALTSGMPVVAFPQWGDQVTDAKYLVDVFKVGVRMCRGEAENKLITRDVVEQCLREATSGPKAEEMKQNAMKWSAAAEAAVAEGGSSDRNIQAFVDEVKRRSLEVLAVSGKSTANGVAELGEPKVNGELKVVS test_WT_idx008653 test +nadph Cc1ccccc1O MSSSSSVPAYLGDEDLTQETRALISSLPKEKGWLVSEIYEFQGLWHTQAILQGILICQKRFEAKDSDIILVTNPKSGTTWLKALVFALLNRHKFPVSSSGNHPLLVTNPHLLVPFLEGVYYESPDFDFSSLPSPRLMNTHISHLSLPESVKSSSCKIVYCCRNPKDMFVSLWHFGKKLAPEETADYPIEKAVEAFCEGKFIGGPFWDHILEYWYASRENPNKVLFVTYEELKKQTEVEMKRIAEFLECGFIEEEEVREIVKLCSFESLSNLEVNKEGKLPNGIETKTFFRKGEIGGWRDTLSESLAEEIDRTIEEKFKGSGLKFSS test_WT_idx010243 test +daidzein 7-o-glucoside O=C(O)/C=C/c1ccccc1 MAPSLDSISHSFANGVASAKQAVNGASTNLAVAGSHLPTTQVTQVDIVEKMLAAPTDSTLELDGYSLNLGDVVSAARKGRPVRVKDSDEIRSKIDKSVEFLRSQLSMSVYGVTTGFGGSADTRTEDAISLQKALLEHQLCGVLPSSFDSFRLGRGLENSLPLEVVRGAMTIRVNSLTRGHSAVRLVVLEALTNFLNHGITPIVPLRGTISASGDLSPLSYIAAAISGHPDSKVHVVHEGKEKILYAREAMALFNLEPVVLGPKEGLGLVNGTAVSASMATLALHDAHMLSLLSQSLTAMTVEAMVGHAGSFHPFLHDVTRPHPTQIEVAGNIRKLLEGSRFAVHHEEEVKVKDDEGILRQDRYPLRTSPQWLGPLVSDLIHAHAVLTIEAGQSTTDNPLIDVENKTSHHGGNFQAAAVANTMEKTRLGLAQIGKLNFTQLTEMLNAGMNRGLPSCLAAEDPSLSYHCKGLDIAAAAYTSELGHLANPVTTHVQPAEMANQAVNSLALISARRTTESNDVLSLLLATHLYCVLQAIDLRAIEFEFKKQFGPAIVSLIDQHFGSAMTGSNLRDELVEKVNKTLAKRLEQTNSYDLVPRWHDAFSFAAGTVVEVLSSTSLSLAAVNAWKVAAAESAISLTRQVRETFWSAASTSSPALSYLSPRTQILYAFVREELGVKARRGDVFLGKQEVTIGSNVSKIYEAIKSGRINNVLLKMLA test_WT_idx013233 test +nad+ CCOC(=O)[C@@](N)(CCCNC(=N)N)C(=O)c1ccccc1 MAPKRVVQLSLKMPTHAVCVVGVEAHVDIHSDVPKGANSFRVSGSSGVEVFMVYNRTRVKEPIGKARWPLDTDADMVVSVGTASKELKDFKVRVSYFGEQEDQALGRSVLYLTGVDISLEVDTGRTGKVKRSQGDKKTWRWGPEGYGAILLVNCDRDNHRSAEPDLTHSWLMSLADLQDMSPMLLSCNGPDKLFDSHKLVLNVPFSDSKRVRVFCARGGNSLSDYKQVLGPQCLSYEVERQPGEQEIKFYVEGLTFPDADFLGLVSLSVSLVDPGTLPEVTLFTDTVGFRMAPWIMTPNTQPPEELYVCRVMDTHGSNEKFLEDMSYLTLKANCKLTICPQVENRNDRWIQDEMEFGYIEAPHKSFPVVFDSPRNRGLKDFPYKRILGPDFGYVTREIPLPGPSSLDSFGNLDVSPPVTVGGTEYPLGRILIGSSFPKSGGRQMARAVRNFLKAQQVQAPVELYSDWLSVGHVDEFLTFVPTSDQKGFRLLLASPSACLKLFQEKKEEGYGEAAQFDGLKHQAKRSINEMLADRHLQRDNLHAQKCIDWNRNVLKRELGLAESDIVDIPQLFFLKNFYAEAFFPDMVNMVVLGKYLGIPKPYGPIINGRCCLEEKVQSLLEPLGLHCIFIDDYLSYHELQGEIHCGTNVRRKPFPFKWWNMVP test_WT_idx012188 test +h2o2 Cc1ncc(COP(=O)(O)O)c(CN)c1O MARCERLRGAALRDVLGRAQGVLFDCDGVLWNGERAVPGAPELLERLARAGKAALFVSNNSRRARPELALRFARLGFGGLRAEQLFSSALCAARLLRQRLPGPPDAPGAVFVLGGEGLRAELRAAGLRLAGDPSAGDGAAPRVRAVLVGYDEHFSFAKLREACAHLRDPECLLVATDRDPWHPLSDGSRTPGTGSLAAAVETASGRQALVVGKPSPYMFECITENFSIDPARTLMVGDRLETDILFGHRCGMTTVLTLTGVSRLEEAQAYLAAGQHDLVPHYYVESIADLTEGLED test_WT_idx003112 test +nadph O=C(O)CC[C@@H](O)C(=O)O MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM test_WT_idx000788 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MNNHFKCIGIVGHPRHPTALTTHEMLYRWLCTKGYEVIVEQQIAHELQLKNVKTGTLAEIGQLADLAVVVGGDGNMLGAARTLARYDIKVIGINRGNLGFLTDLDPDNAQQQLADVLEGHYISEKRFLLEAQVCQQDCQKRISTAINEVVLHPGKVAHMIEFEVYIDEIFAFSQRSDGLIISTPTGSTAYSLSAGGPILTPSLDAITLVPMFPHTLSARPLVINSSSTIRLRFSHRRNDLEISCDSQIALPIQEGEDVLIRRCDYHLNLIHPKDYSYFNTLSTKLGWSKKLF test_WT_idx002638 test +n-hexanoyl-l-homoserine lactone COC(=O)c1cc(O)c(O)c(O)c1 MSNRLIFDADWLVPEQVQVAGQAIQYYAARNIQYVQHPVAAIQVLNVFVPAAYLHGSSVNGYQRATAPILMPNTVGGYLPGPADDPQRVTWPTNAGTIQQALKRGYVVVAAGIRGRTTVDKSGQRVGQAPAFIVDMKAAIRYVKYNQGRLPGDANRIITNGTSAGGATSALAGASGNSAYFEPALTALGAAPATDDIFAVSAYCPIHNLEHADMAYEWQFNGINDWHRYQPVAGTTKNGRPKFEPVSGQLTVEEQALSLALKAQFSTYLNQLKLTASDGTHLTLNEAGMGSFRDVVRQLLISSAQTAFDQGTDIHKYAGFVVTGNQVTDLDLSAYLKSLTRMKAVPAFDQLDLTSPENNLFGDATAKAKHFTALAQTRSTVTAQLADAELIQAINPLSYLTTTSSQVAKHWRIRHGAADRATSFAIPIILAIMLENHGYGIDFALPWDIPHSGDYDLGDLFSWIDGLCQ test_MD_idx006587 test +mn2+ O=C(O)CCC(=O)C1=CC=C[C@@H](O)[C@@H]1C(=O)O MRTVKVFEEAWPLHTPFVLARGSRSEARVVVVELEEEGIKGTGECTPYPRYGESDASVMAQIMSVVPQLEKGLTREELQKILPAGAARNALDCALWDLAARRQQQSLADLIGITLPETVITAQTVVIGTPDQMANSASTLWQAGAKLLKVKLDNHLISERMVAIRTAVPDATLIVDANESWRAEGLAARCQLLADLGVAMLEQPLPAQDDAALENFIHPLPICADESCHTRSNLKALKGRYEMVNIKLDKTGGLTEALALATEARAQGFSLMLGCMLCTSRAISAALPLVPQVSFAGLDGPTWLAVDVEPALQFTTGELHL test_MD_idx002124 test +1-chloro-2,4-dinitrobenzene O=C(O)[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O MSVSPAAPASGIRRPCYLVLSAHDFRTPRRANIHFITDQLALRGTTRFFSLRYSRLSRMKGDMRLPLDDTANTVVSHNGVDCYLWRTTVHPFNTRRSWLRPVEDAMFRWYAAHPPKQLLDWMRESDVIVFESGIAVAFIELAKRVNPAAKLVYRASDGLSTINVASYIEREFDRVAPTLDVIALVSPAMAAEVASRDNVFHVGHGVDHNLDQLGDPSPYAEGIHAVAVGSMLFDPEFFVVASKAFPQVTFHVIGSGMGRHPGYGDNVIVYGDMKHAQTIGYIKHARFGIAPYASEQVPVYLADSSMKLLQYDFFGLPAVCPNAVVGPYKSRFGYTPGNADSVIAAITQALEAPRVRYRQCLNWSDTTDRVLDPRAYPETRLYPHPPTAAPQLSSEAALSH test_MD_idx005322 test +3-phospho-d-glyceroyl phosphate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MAALRQPQVAELLAEARRAFREEFGAEPELAVSAPGRVNLIGEHTDYNQGLVLPMALELMTVLVGSPRKDGLVSLLTTSEGADEPQRLQFPLPTAQRSLEPGTPRWANYVKGVIQYYPAAPLPGFSAVVVSSVPLGGGLSSSASLEVATYTFLQQLCPDSGTIAARAQVCQQAEHSFAGMPCGIMDQFISLMGQKGHALLIDCRSLETSLVPLSDPKLAVLITNSNVRHSLASSEYPVRRRQCEEVARALGKESLREVQLEELEAARDLVSKEGFRRARHVVGEIRRTAQAAAALRRGDYRAFGRLMVESHRSLRDDYEVSCPELDQLVEAALSVPGVYGSRMTGGGFGGCTVTLLEASAAPHAMRHIQEHYGGTATFYLSQAADGAKVLCL test_MD_idx006148 test +adp CC(=O)C(O)COP(=O)(O)O MNIIQGNLVGTGLKIGIVVGRFNDFITSKLLSGAEDALLRHGVDTNDIDVAWVPGAFEIPFAAKKMAETKKYDAIITLGTVIRGATTHYDYVCNEAAKGIAQAANTTGVPVIFGIVTTENIEQAIERAGTNAGNKGVDCAVSAIEMANLNRSFE test_MD_idx005810 test +nad+ O=C1CO[C@H](CO)[C@@H](O)[C@@H]1O MNRWGLIGAGTIAREWVIGAIRATGGEVVSMMSTSAERGAAYATENGIGKSVTSVEELVGDPDVDAVYVSTTNELHREQTLAAIRAGKHVLCEKPLAMTLEDAREMVVAAREAGVVLGTNHHLRNAAAHRAMRDAIAEGRIGRPIAARVFHAVYLPPHLQGWRLERPEAGGGVILDITVHDADTLRFVLNDDPAEAVAISHSAGMGKEGVEDGVMGGVRFQSGVIAQFHDAFTTKFAETGFEVHGTEGSLIGRNVMTQKPVGTVTLRNAEGESQLPLDPANLYETALAAFHSAIEGHGQPSATGEDGVWSLATGLAVVKAAATGQAAEIETGL test_MD_idx000172 test +2-dehydro-3-deoxy-d-arabino-heptonate 7-phosphate OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O MNRLRSPQFPSTRARLRSTAVCGTLLAAAAAPALAQSSAAGFPAPTPHTQQAYDPDSSFTMRWTRADVRQIKAQSHTATAADKNSLPAALTMPDIPADFPLINSNVWVWDTWPLSDVKADNLSYKGWEVIFSLTADPHAGYSFDDRHVHARIGFFYRRAGIPASQRPANGGWTYGGHLFPDGTSAKVFGTAPMTQNAEWSGSARLTNGNNLSLYYTALSFNRSAEGGQDITPPIAIITRTDGHIHADDTHVWFDGFDKHDALLEPDGKLYQSREQNTYYSFRDPFVFTDPANPGKTFMVFEGNTGGPRGARTCTEADLGYASNDPYKEDLNAVMNSGATYQKANVGLAVATNKQLTEWKFLPPLLSANCVNDQTERPQIYIKDGKYYLFTISHRPTYAAGVDGPDGVYGFVGNGIRSDFLPLNKGSGLVLGNPTDFDQPIGAPYALDPNQNPRAFQSYSHYVMPGGLVESFIDAVGPRRGGTLAPTVKLNIHGNSTDIDRTYGKGGLGGYGDISATRAAPGQGGANNGQ test_WT_idx008625 test +3-fluoropyruvate O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MKIAIASDHAAFELKEKVKNYLLGKGIEVEDHGTYSEESVDYPDYAKKVVQSILSNEADFGILLCGTGLGMSIAANRYRGIRAALCLFPDMARLARSHNNANILVLPGRLIGAELAFWIVDTFLSTPFDGGRHERRIRKIDEV test_WT_idx013632 test +7,8-dihydroneopterin Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MAPIIHRNLTAPELVQWALKLEKDTKLSARGALCVLSYAKTGRSPRDKRVVDTDDVHENVDWGSVNVKLSEESFAKVKKRAMDFLNSRDHLFIVDCFAGHDERYRLKVRVITTRPYHALFMYNMLIRPTRQELESFGEPEYTIYNAGEHSADPSVPGVTSTTSVSLNFKTGEEVILGTEAAGEMKKGILTVMFELMPRQGHLCMHASANVGKKGDVTVFFGLSGTGKTTLSADPNRMLIGDDEHVWTDRGVFNIEGGCYAKAIGLNPKTEEEIYNAVRFGAVAENCTLDKVTHEIDFNDESICKNTRVAYPLEHIPGALTHAVAGHPNNVIFLTNDAFGVMPPVARLTPEQAMFWFIMGYTANVPGVEAGSTPVAKPIFSSCFGGPFLVRHATFYGEQLAKKMTEHNARVWLLNTGYAGGRADRGAKRMPLKVTRAVIDAIHDGSLDKEQYCVYPGWGLQIPRGCARVPAQLLDPRKAWKDVKAFNETTKELVAMFQASFQKRFAAKASEALKSAVPKYVETAHL test_MD_idx007916 test +nad+ CC(C)(O/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12)c1csc(=N)[nH]1)C(=O)[O-] MKKLFVLCVCFFCSITAAGAALPDLKIEKLEEGVFVHTSFEEVNGWGVVTKHGLVVLVNTDAYLIDTPFTATDTEKLVNWFVERGYEIKGTISSHFHSDSTGGIEWLNSQSIPTYASELTNELLKKSGKVQAKYSFSEVSYWLVKNKIEVFYPGPGHTQDNLVVWLPESKILFGGCFIKPHGLGNLGDANLEAWPKSAKILMSKYGKAKLVVSSHSEKGDASLMKRTWEQALKGLKESKKTSSPSN test_WT_idx011993 test +atp N[C@@H](CCC(=O)O)C(=O)O MIEKSQACHDSLLDSVGQTPMVQLHQLFPKHEVFAKLEYMNPGGSMKDRPAKYIIEHGIKHGLITENTHLIESTSGNLGIALAMIAKIKGLKLTCVVDPKISPTNLKIIKSYGANVEMVEEPDAHGGYLMTRIAKVQELLATIDDAYWINQYANELNWQSHYHGAGTEIVETIKQPIDYFVAPVGTTGSIMGMSRKIKEVHPNAQIVAVDAKGSVIFGDKPINRELPGIGASRVPEILNRSEINQVIHVDDYQSALGCRKLIDYEGIFAGGSTGSIIAAIEQLITSIEEGATIVTILPDRGDRYLDLVYSDTWLEKMKSRQGVKSE test_MD_idx005576 test +cyclohexanol CCCC(O)C(=O)[O-] MSQNLFNVEDYRKLRQKRLPKMVYDYLEGGAEDEYGVKHNRDVFQQWRFKPKRLVDVSRRSLQAEVLGKRQSMPLLIGPTALNGALWPKGDLALARAATKAGIPFVLSTASNMSIEDLARQCDGDLWFQLYVIHREIAQGMVLKALHTGYTTLVLTTDVAVNGYRERDLHNRFKIPMSYSAKVVLDGCLHPRWSLDFVRHGMPQLANFVSSQTSSLEMQAALMSRQMDASFNWEALRWLRDLWPHKLLVKGLLSAEDADRCIAEGADGVILSNHGGRQLDCAISPMEVLAQSVAKTGKPVLIDSGFRRGSDIVKALALGAEAVLLGRATLYGLAARGETGVDEVLTLLKADIDRTLAQIGCPDITSLSPDYLQNEGVTNTAPVDHLIGKGTHA test_MD_idx000363 test +l-mandelate O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO MLMKYAHHFHAYQPGDIVHVKDGDGSRPIEYEERRSPVAIRIRGEEVRGENWTRAMLYSYEHIADTLSRMEGVSIDIEPFTFLMLLRYRRRAFEDTVELLQRFDAVPTTPFHPIVPHLDEFEQRILARVSFDFYAPLIGKKPVIGYWLPEAVITRKTAEIVESSTDRRLVFLLDERQLLYDFPQAKHSCNRYSSSFVFGREWSLSDAFAFNTLDVPGLVERTLSYRDDHKENLGVPYLVFTASDLESLLGNPEQLDRFTAWMDGLKGRGVERVSAMEFVAKKLSGEFRRLDGECSFEMPVKDYSSWSDYFDLSLDGKTSDSRWLGYRRADGRVFAREARGKGISQLWKVAFTRLFEELNRTVRLGVLKGLAELNALSEEFLVRYARVFFRDYYDHFGLETSMDYVLEPANGDEKALRLGRIYYLMLLANHSCPRFWENLDTRVAFGNISTMAKALIELMRYFDGSELQGFFIEAYLKLLNFDKLYHLWNLSAMPPLEGWETSWRAWEEALKPEVPNSGYNVVTRAALYVGKRDLRGELRNLIGHYNLDWAVADTGHIPGEVHGDWENREWCEHRL test_WT_idx011013 test +nad+ N[C@@H](CC(=O)O)C(=O)O MKTIGILGGMGPLATAELFRRIVIKTPAKRDQEHPKVIIFNNPQIPDRTAYILGKGEDPRPQLIWTAKRLEECGADFIIMPCNTAHAFVEDIRKAIKIPIISMIEETAKKVKELGFKKAGLLATTGTIVSGVYEKEFSKYGVEIMTPTEDEQKDVMRGIYEGVAAGNLKLGRELLLKTAKILEERGAECIIAGCTEVSVVLKQDDLKVPLIDPMDVIAEVAVKVALEK test_MD_idx002249 test +glyoxylate O=C(O)C1(O)C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@H](O)COP(=O)(O)O)O1 MQQKLENIKFVITDVDGVLTDGQLHYDANGEAIKSFHVRDGLGIKMLMDADIQVAVLSGRDSPILRRRIADLGIKLFFLGKLEKETACFDLMKQAGVTAEQTAYIGDDSVDLPAFAACGTSFAVADAPIYVKNAVDHVLSTHGGKGAFREMSDMILQAQGKSSVFDTAQGFLKSVKSMGQ test_WT_idx010802 test +l-arabinitol O=C([O-])[C@@H](O)[C@H](O)CO MKMIVIADDFTGSNDTGVQLAKKGARTEVMLSASQKPSRRADVLVINTESRAMPADQAASAVYAALSPWCETSPAPLVYKKIDSTFRGNIGAEVTAAMRASQRKLAVIAAAIPAAGRTTLEGKCLVNGVPLLETEFASDPKTPIVSSRIAEIVALQSEIPVYEVFLQDVRRGGLSALLTAYAAEGEGIIVVDAVEERDLTLIAQAACEQPSMPLLVGAAGLANALPVELFMQDRQRLPVLVVAGSMSEATRRQVDNALCRGRAEVVDIDAARMVSDSAEQEIASVVEQACALLSQHRHTILRTSRRAEDRQLIDALCEKSAMSRQQLGERLSQRLGVVTLNIIEQARIGGLFLTGGDIATAVAGALGAEGYRIQSEVAPCIPCGTFVNSEIDDLPVITKAGGFGSDSTLCDALYYIEEMYCGD test_WT_idx009672 test +glycine ethyl ester Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O MDVHVNQLKNISPIDGRYKRSCQEVSEYFSEYALIKYRIIVEIKWLLFLNDKEYFFPKVSEKSLSNITSIMELINDNDILRVKKIEEETNHDVKAVEYFIREKLESLKNEEITKVIPYVHYLCTSEDINNIAYGLCLYNCIHNIIIPNIQNIIDKLKEFSFNYSDVSLLSKTHGQPASPTTFGKEMSNYYYRLYKHINKLKNIEIYVKFNGAVGNFNAHKVCDPNIDWIDNIKYFIETYFNLHFSLYCTQIQDHDYICEISDTLARLNYTLIDLSVDMWLYISSNVLKLKVIQKEIGSSTMPHKVNPIDFENAEGNLHLANSLFKLFSSKLPISRLQRDLSDSTVLRNLGSSFAYSLISYKSLLRGLNKIDVDQNVMNEQLNQNWCTLAEPIQIIMKKYNIADSYEQLKNFTRGKSIDKQCMYQFIQQNCSHLPKNAIDELMNLTPHNYLGYASYLSKNVEHFSQEYIKKN test_WT_idx013247 test +12(13)-epome CC(=O)C(=O)[O-] MAAVSGLVRRPLREVSGLLKRRFHWTAPAALQVTVRDAINQGMDEELERDEKVFLLGEEVAQYDGAYKVSRGLWKKYGDKRIIDTPISEMGFAGIAVGAAMAGLRPICEFMTFNFSMQAIDQVINSAAKTYYMSGGLQPVPIVFRGPNGASAGVAAQHSQCFAAWYGHCPGLKVVSPWNSEDAKGLIKSAIRDNNPVVVLENELMYGVPFEFPPEAQSKDFLIPIGKAKIERQGTHITVVSHSRPVGHCLEAAAVLSKEGVECEVINMRTIRPMDMETIEASVMKTNHLVTVEGGWPQFGVGAEICARIMEGPAFNFLDAPAVRVTGADVPMPYAKILEDNSIPQVKDIIFAIKKTLNI test_WT_idx007078 test +moxalactam N=C(N)NCCC[C@H](N)C(=O)O MLDTIESYIKSHKEKENLYVKKNVSIIGSPLAAGQPLGGVQLACDDLRKLGLHNVIDVLGWKYEDIGNIDNGDNEMKQEKKTNNYINNNDNNNDNNNDNNNDNNNNCYIPNGVIKEKKHDLSNNKMNGYVNHNFYGNYEENNVISTNDKYKNNCYYDNIRNIKEIGIFSKNLFDTMSNELRKKNFVLNIGGDHGVAFSSILSSLQMYQNLRVIWIDAHGDINIPETSPSGNYHGMTLAHTLGLFKKKVPYFEWSENLTYLKPENTAIIGIRDIDAYEKIILKKCNINYYTIFDIEKNGIYNTICTALEKIDPNSNCPIHISLDIDSVDNVFAPGTGTVAKGGLNYREINLLMKILAETKRVVSMDLVEYNPSLDEVDKKVAGDSLPILDNATKTGKLCLELIARVLGYDIV test_MD_idx007444 test +d-xylose O=P(O)(O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MVSEIKTLVTFFGGTGDLAKRKLYPSVFNLYKKGYLQKHFAIVGTARQALNDDEFKQLVRDSIKDFTDDQAQAEAFIEHFSYRAHDVTDAASYAVLKEAIEEAADKFDIDGNRIFYMSVAPRFFGTIAKYLKSEGLLADTGYNRLMIEKPFGTSYDTAAELQNDLENAFDDNQLFRIDHYLGKEMVQNIAALRFGNPIFDAAWNKDYIKNVQVTLSEVLGVEERAGYYDTAGALLDMIQNHTMQIVGWLAMEKPESFTDKDIRAAKNAAFNALKIYDEAEVNKYFVRAQYGAGDSADFKPYLEELDVPADSKNNTFIAGELQFDLPRWEGVPFYVRSGKRLAAKQTRVDIVFKAGTFNFGSEQEAQEAVLSIIIDPKGAIELKLNAKSVEDAFNTRTIDLGWTVSDEDKKNTPEPYERMIHDTMNGDGSNFADWNGVSIAWKFVDAISAVYTADKAPLETYKSGSMGPEASDKLLAANGDAWVFKG test_WT_idx000838 test +nadph N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2 MERSSNEVSNPVAGNFVFPSNATFGMGDRVRKKSGAAWQGQIVGWYCTNLTPEGYAVESEAHPGSVHIYPVAALERIN test_MD_idx000874 test +4-chlorobenzoate N=C(O)CC[C@H](N)C(=O)O MCSIFGVFDIKTDAVELRKKALELSRLMRHRGPDWSGIYASDNAILAHERLSIVDVNAGAQPLYNQQKTHVLAVNGEIYNHQALRAEYGDRYQFQTGSDCEVILALYQEKGPEFLDDLQGMFAFALYDSEKDAYLIGRDHLGIIPLYMGYDEHGQLYVASEMKALVPVCRTIKEFPAGSYLWSQDGEIRSYYHRDWFDYDAVKDNVTDKNELRQALEDSVKSHLMSDVPYGVLLSGGLDSSIISAITKKYAARRVEDQERSEAWWPQLHSFAVGLPGSPDLKAAQEVANHLGTVHHEIHFTVQEGLDAIRDVIYHIETYDVTTIRASTPMYLMSRKIKAMGIKMVLSGEGSDEVFGGYLYFHKAPNAKELHEETVRKLLALHMYDCARANKAMSAWGVEARVPFLDKKFLDVAMRINPQDKMCGNGKMEKHILRECFEAYLPASVAWRQKEQFSDGVGYSWIDTLKEVAAQQVSDQQLETARFRFPYNTPTSKEAYLYREIFEELFPLPSAAECVPGGPSVAASSAKAIEWDEAFKKMDDPSGRAVGVHQSAYK test_MD_idx009360 test +h2o2 N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1 MRAPSMDRAAVARVGAVASASVCALVAGVVLAQYIFTLKRKTGRKTKIIEMMPEFQKSSVRIKNPTRVEEIICGLIKGGAAKLQIITDFDMTLSRFSYKGKRCPTCHNIIDNCKLVTDECRKKLLQLKEKYYAIEVDPVLTVEEKYPYMVEWYTKSHGLLVQQALPKAKLKEIVAESDVMLKEGYENFFDKLQQHSIPVFIFSAGIGDVLEEVIRQAGVYHPNVKVVSNFMDFDETGVLKGFKGELIHVFNKHDGALRNTEYFNQLKDNSNIILLGDSQGDLRMADGVANVEHILKIGYLNDRVDELLEKYMDSYDIVLVQDESLEVANSILQKIL test_WT_idx003103 test +mn2+ CC(C)C(=O)C(=O)O MASVHGTTYELLRRQGIDTVFGNPGSNELPFLKDFPEDFRYILALQEACVVGIADGYAQASRKPAFINLHSAAGTGNAMGALSNAWNSHSPLIVTAGQQTRAMIGVEALLTNVDAANLPRPLVKWSYEPASAAEVPHAMSRAIHMASMAPQGPVYLSVPYDDWDKDADPQSHHLFDRHVSSSVRLNDQDLDILVKALNSASNPAIVLGPDVDAANANADCVMLAERLKAPVWVAPSAPRCPFPTRHPCFRGLMPAGIAAISQLLEGHDVVLVIGAPVFRYHQYDPGQYLKPGTRLISVTCDPLEAARAPMGDAIVADIGAMASALANLVEESSRQLPTAAPEPAKVDQDAGRLHPETVFDTLNDMAPENAIYLNESLSTTAQMWQRLNMRNPGSYYFCAAGGLGFALPAAIGVQLAEPERQVIAVIGDGSANYSISALWTAAQYNIPTIFVIMNNGTYGYLRWFAGVLEAENVPGLDVPGIDFRALAKGYGVQALKADNLEQLKGSLQEALSAKGPVLIEVSTVSPVK test_MD_idx007972 test +cefuroxime O=C(O)[C@@H]1CCC=N1 MKIGIIGCGNMCECILNGLVLSKEYPPEEICIFNRTAANLKRLCEQYGVQAGKDAVDVVRRSNVVMLGVKPYAVCSVVEKIRDAVTEDKIILSVAAAIKISSIEKALGHARKVVRVMPNVPTRVGVGLTSVTPNALMTREDTALILKMFSTLGKAVEVAESQIHAVIAVAGSAPAYVFMFMEAMGDAAVHGGLPRDQAYEFAAQAVMGAAKMLQDSDMSPAQLKDMVCSPGGTTIEAVRSLEKGGLRSTVIEAMIACADRSKVLEANLN test_WT_idx007719 test +3alpha-hydroxy-5beta-cholanate [Mg+2] MMLSATQPLSEKLPAHGCRHVAIIMAGNGRWAKKQGKIRAFGHKAGAKSVRRAVSFAANNGIEALTLYAFSSENWNRPAQEVSALMELFVWALDSEVKSLHRHNVRLRIIGDTSRFNSRLQERIRKSEALTAGNTGLTLNIAANYGGRWDIVQGVRQLAEKVQQGNLQPDQIDEEMLNQHVCMHELAPVDLVIRTGGEHRISNFLLWQIAYAELYFTDVLWPDFDEQDFEGALNAFANRERRFGGTEPGDETA test_MD_idx001225 test +valine O=C(O)CCCC[C@@H]1SC[C@@H]2N=C(O)N[C@@H]21 MKDNTVPLKLIALLANGEFHSGEQLGETLGMSRAAINKHIQTLRDWGVDVFTVPGKGYSLPEPIQLLNAKQILGQLDGGSVAVLPVIDSTNQYLLDRIGELKSGDACIAEYQQAGRGRRGRKWFSPFGANLYLSMFWRLEQGPAAAIGLSLVIGIVMAEVLRKLGADKVRVKWPNDLYLQDRKLAGILVELTGKTGDAAQIVIGAGINMAMRRVEESVVNQGWITLQEAGINLDRNTLAAMLIRELRAALELFEQEGLAPYLSRWEKLDNFINRPVKLIIGDKEIFGISRGIDKQGALLLEQDGIIKPWMGGEISLRSAEE test_MD_idx009311 test +1,4-beta-d-xylan O=C[O-] MKVVLVLYDAGKHAQDEERLYGCTENALGIRDWLEKQGHDVVVTSDKEGQNSVLEKNISDADVIISTPFHPAYITKERIDKAKKLKLLVVAGVGSDHIDLDYINQSGRDISVLEVTGSNVVSVAEHVVMTMLVLVRNFVPAHEQIISGGWNVAEIAKDSFDIEGKVIATIGAGRIGYRVLERLVAFNPKELLYYDYQSLSKEAEEKVGARRVHDIKELVAQADIVTINCPLHAGSKGLVNAELLKHFKKGAWLVNTARGAICVAEDVAAAVKSGQLRGYGGDVWFPQPAPKDHPWRSMANKYGAGNAMTPHYSGSVIDAQVRYAQGTKNILESFFTQKFDYRPQDIILLNGKYKTKSYGADK test_WT_idx007058 test +protoporphyrinogen ix Nc1ncnc2c1nc([O-])n2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)([O-])[O-])O1 MESQEPTESSQNGKQYIISEELISEGKWVKLEKTTYMDPTGKTRTWESVKRTTRKEQTADGVAVIPVLQRTLHYECIVLVKQFRPPMGGYCIEFPAGLIDDGETPEAAALRELEEETGYKGDIAECSPAVCMDPGLSNCTIHIVTVTINGDDAENARPKPKPGDGEFVEVISLPKNDLLQRLDALVAEEHLTVDARVYSYALALKHANAKPFEVPFLKF test_WT_idx012410 test +d-tryptophan C[C@H](NS(=O)(=O)c1cccc2c(N(C)C)cccc12)C(O)=N[C@@H](CCCNC(=N)N)C(=O)O MDFPCLWLGLLLPLVAALDFNYHRQEGMEAFLKTVAQNYSSVTHLHSIGKSVKGRNLWVLVVGRFPKEHRIGIPEFKYVANMHGDETVGRELLLHLIDYLVTSDGKDPEITNLINSTRIHIMPSMNPDGFEAVKKPDCYYSIGRENYNQYDLNRNFPDAFEYNNVSRQPETVAVMKWLKTETFVLSANLHGGALVASYPFDNGVQATGALYSRSLTPDDDVFQYLAHTYASRNPNMKKGDECKNKMNFPNGVTNGYSWYPLQGGMQDYNYIWAQCFEITLELSCCKYPREEKLPSFWNNNKASLIEYIKQVHLGVKGQVFDQNGNPLPNVIVEVQDRKHICPYRTNKYGEYYLLLLPGSYIINVTVPGHDPHITKVIIPEKSQNFSALKKDILLPFQGQLDSIPVSNPSCPMIPLYRNLPDHSAATKPSLFLFLVSLLHIFFK test_WT_idx003403 test +pyridoxal phosphate OCC(O)CO MYMEKLRLDGRTAVVTGGAQNIGLACVTALAEAGARVVIADLDEAMAAQSAEELCAEGLDVRSIRMDVTSMENVQAAIKTLHEQEGHLDILVACAGICISEVKAEDMTEGQWLKQVDINLNGMFRCCQAVGRIMLEQKKGAIVAIGSMSGQIVNRPQQQAAYNASKAGVHQYIRSLAAEWAPHGIRANAVAPTYIETTLTRFGMEKPELYDAWIAGTPMGRVGQPDEVASVVHFLASDAASLMTGSIVNVDAGFTVW test_WT_idx005499 test +n(omega)-(l-arginino)succinate O=C[C@H](O)COP(=O)(O)O MARKYFVAANWKCNGTLESIKSLTNSFNNLDFDPSKLDVVVFPVSVHYDHTRKLLQSKFSTGIQNVSKFGNGSYTGEVSAEIAKDLNIEYVIIGHFERRKYFHETDEDVREKLQASLKNNLKAVVCFGESLEQREQNKTIEVITKQVKAFVDLIDNFDNVILAYAPLWAIGTGKTATPEQAQLVHKEIRKIVKDTCGEKQANQIRILYGGSVNTENCSSLIQQEDIDGFLVGNASLKESFVDIIKSAM test_MD_idx008704 test +chorismate Oc1ncnc2[nH]cnc12 MATRSPGVVISDDEPGYDLDLFCIPNHYAEDLERVLIPHGLIMDRTERLARDVMKEMGGHHIVALCVLKGGYKFFADLLDYIKALNRNSDRSIPMTVDFIRLKSYCNDQSTGDIKVIGGDDLSTLTGKNVLIVEDIIDTGKTMQTLLSLVRQYNPKMVKVASLLVKRTPRSVGYKPDFVGFEIPDKFVVGYALDYNEYFRDLNHVCVISETGKAKYKA test_MD_idx005550 test +nadp+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MTDVTGAPADVLHTLFHSDQGGHEQVVLSQDRASGLKAVIALHSTALGPALGGTRFYPYANEAEAVADALNLARGMSYKNAMAGLEHGGGKAVIIGDPEQIKSEELLLAYGRFVASLGGRYVTACDVGTYVADMDVVARECRWTTGRSPENGGAGDSSVLTSFGVYQGMRAAAQHLWGDPTLRDRTVGIAGVGKVGHHLVEHLLAEGAHVVVTDVRKDVVRSLTERHPSVVAVADTDALIRVENLDIYAPCALGGALNDETVPVLTAKVVCGAANNQLAHPGVEKDLADRGILYAPDYVVNAGGVIQVADELHGFDFDRCKAKAAKIYDTTLAIFARAKEDGIPPAAAADRIAEQRMAEARARR test_MD_idx000794 test +cephaloridine CC(O)=N[C@H]1C(O)O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]1O MYALTQGRIFTGHEFLDDHAVVIADGLIKSVCPVAELPPEIEQRSLNGAILSPGFIDVQLNGCGGVQFNDTAEAVSVETLEIMQKANEKSGCTNYLPTLITTSDELMKQGVRVMREYLAKHPNQALGLHLEGPWLNLVMKGTHNPNFVRKPDAALVDFLCENADVITKVTLAPEMVPAEVISKLANAGIVVSAGHSNATLKEAKAGFRAGITFATHLYNAMPYITGREPGLAGAILDEADIYCGIIADGLHVDYANIRNAKRLKGDKLCLVTDATAPAGANIEQFIFAGKTIYYRNGLCVDENGTLSGSSLTMIEGVRNLVEHCGIALDEVLRMATLYPARAIGVEKRLGTLAAGKVANLTAFTPDFKITKTIVNGNEVVTQ test_MD_idx007339 test +1-butanol C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O MNALPTSLLQRLLERPAPFALLYRPESNGPGLLDVIRGEALELHGLADLPLDEPGPGLPRHDLLALIPYRQIAERGFEALDDGTPLLALKVLEQELLPLEQALALLPNQALELSEEGFDLDDEAYAEVVGRVIADEIGRGEGANFVIKRRFQARIDGYATASALSFFRQLLLREKGAYWTFIVHTGERTLVGASPERHISVRDGLAVMNPISGTYRYPPAGPNLAEVMEFLDNRKEADELYMVVDEELKMMARICEDGGRVLGPYLKEMAHLAHTEYFIEGQTSRDVREVLRETLFAPTVTGSPLESACRVIRRYEPQGRGYYSGVAALIGGDGQGGRTLDSAILIRTAEIEGDGRLRIGVGSTIVRHSDPLGEAAESRAKASGLIAALKSQAPQRLGSHPHVVAALASRNAPIADFWLRGASERQQLQADLSGREVLIVDAEDTFTSMIAKQLKSLGLTVTVRGFQEPYSFDGYDLVIMGPGPGNPTEIGQPKIGHLHLAIRSLLSERRPFLAVCLSHQVLSLCLGLDLQRRQEPNQGVQKQIDLFGAAERVGFYNTFAARALQDRIEIPEVGPIEISRDRETGEVHALRGPRFASMQFHPESVLTREGPRIIADLLRHALVERRP test_WT_idx009501 test +dehydroascorbate CCC(C)O MKAAVVEQFKEPLKIKEVEKPTISYGEVLVRIKACGVCHTDLHAAHGDWPVKPKLPLIPGHEGVGIVEEVGPGVTHLKVGDRVGIPWLYSACGHCDYCLSGQETLCEHQKNAGYSVDGGYAEYCRAAADYVVKIPDNLSFEEAAPIFCAGVTTYKALKVTGAKPGEWVAIYGIGGLGHVAVQYAKAMGLNVVAVDIGDEKLELAKELGADLVVNPLKEDAAKFMKEKVGGVHAAVVTAVSKPAFQSAYNSIRRGGACVLVGLPPEEMPIPIFDTVLNGIKIIGSIVGTRKDLQEALQFAAEGKVKTIIEVQPLEKINEVFDRMLKGQINGRVVLTLEDK test_WT_idx004724 test +1-chloro-2,4-dinitrobenzene CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O MRYGHFDDEAREYVITTPHTPYPWINYLGSEQFFSLLSHQAGGYSFYRDAKMRRLTRYRYNNIPADAGGRYLYVNDGGDVWTPSWLPVKADLDHFEARHGLGYSTITGERNGVRVETLFFVPVGENAEVQKVTVTNTSDSYKSLTLFSFVEFCLWDAQDDQTDYQRNLSIGEVEVEQESPHGSAIYHRTEYRERRDHYAVFAVNTQAEGFDTDRDTFVGAYNSLGEAAVPLKGESANSVASGWYPIGSHSVAVSLAPGESRELVYVLGYVENPDEEKWADDAKQVVNKERAHALLSRFATSEQTDAAFAALKDYWTDLLSTYSVSSNDEKLDRMVNIWNQYQCMVTFNMSRSASFFETGIGRGMGFRDSNQDLLGFVHLIPERARERIIDIASTQFADGSAYHQYQPLTKRGNNDIGSGFNDDPLWLIAGTAAYIKETGDFSILDEPVPFDNEPGSEVPLFEHLTRSFEFTVTHRGPHGLPLIGRADWNDCLNLNCFSTTPGESFQTIENQAGGVAESTFIAAQFVLYGEQYAELAARRGLADVADRARGHVAEMRDALLTDGWDGSWFLRAYDYYGNPIGTDAHDEGKIWIEPQGFAVMAGVGVGEGPQDTDAPAIKALDSVNEMLATDHGMVLQYPAYTTYQVHMGGVSTYPPGYKENGGIFCHANPWVIIAETVVGRGGRAFDYYKRITPAYREDISDVHRLEPYVYAQMIAGKEAVRHGEAKNSWLTGTAAWNFVTVSQYLLGVRPEYDGLVVDPQIGPDVPSFTVTRVARGATYEITVTNSGTDGSRGRLVVDGTPVEGNLVPYAPAGSTVRVDVTL test_MD_idx005288 test +nadp+ O=C(O)[C@H](O)[C@H](O)CO MKQKITDYLDEIYGGTFTATHLQKLVTRLESAKRLITQRRKKHWDESDVVLITYADQFHSNDLKPLPTFNQFYHQWLQSIFSHVHLLPFYPWSSDDGFSVIDYHQVASEAGEWQDIQQLGECSHLMFDFVCNHMSAKSEWFKNYLQQHPGFEDFFIAVDPQTDLSAVTRPRALPLLTPFQMRDHSTRHLWTTFSDDQIDLNYRSPEVLLAMVDVLLCYLAKGAEYVRLDAVGFMWKEPGTSCIHLEKTHLIIKLLRSIIDNVAPGTVIITETNVPHKDNIAYFGAGDDEAHMVYQFSLPPLVLHAVQKQNVEALCAWAQNLTLPSSNTTWFNFLASHDGIGLNPLRGLLPESEILELVEALQQEGALVNWKNNPDGTRSPYEINVTYMDALSRRESSDEERCARFILAHAILLSFPGVPAIYIQSILGSRNDYAGVEKLGYNRAINRKKYHSKEITRELNDEATLRHAVYHELSRLITLRRSHNEFHPDNNFTIDTINSSVMRIPRSNADGNCLTGLFNVSKNIQHVNITNLHGRDLISEVDILGNEITLRPWQVMWIK test_WT_idx002302 test +2-phospho-d-glycerate CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MLAFAARTVVKPLGLLKPSSLMKVSGRFKAHQDALPRLPVPPLQQSLDYYLKALQPIVSEEEWAHTKQLVDEFQTSGGVGERLQKGLERRAKKMENWLSEWWLKTAYLQFRQPVVIYSSPGVILPKQDFVDLQGQLRFAAKLIEGVLDFKSMIDNETLPVEFLGGQPLCMNQYYQILSSCRVPGPKQDSVVNFLKSKRPPTHITVVHNYQFFELDVYHSDGTPLTSDQIFVQLEKIWNSSLQSNKEPVGILTSNHRNTWAKAYNNLIKDKVNRESVNSIQKSIFTVCLDKQVPRVSDDVYRNHVAGQMLHGGGSKFNSGNRWFDKTLQFIVAEDGSCGMVYEHAAAEGPPIVALVDHVMEYTKKPELVRSPMVPLPMPKKLRFNITPEIKNDIEKAKQNLSIMIQDLDIMMLTFHHFGKDFPKSEKLSPDAFIQVALQLAYYRIYGQACATYESASLRMFHLGRTDTIRSASIDSLAFVKGMGDSTVPEQQKVELLRKAVQAHRAYTDRAIRGEAFDRHLLGLKLQAIEDLVSMPDIFMDTSYAIAMHFNLSTSQVPAKTDCVMFFGPVVPDGYGICYNPMEAHINFSVSAYNSCAETNAARMAHYLEKALLDMRTLLQNHPRAKL test_WT_idx008416 test +phenylacetyl-coa Cc1c(C(O)=N[C@H](C(O)=N[C@H](C)[C@@H](O)[C@H](C)C(O)=N[C@H](C(O)=NCCc2nc(-c3nc(C(O)=NCCCCNC(=N)N)cs3)cs2)[C@@H](C)O)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](OC(=N)O)[C@@H]2O)c2cnc[nH]2)nc([C@H](CC(=N)O)NC[C@H](N)C(=N)O)[nH]c1=N MSSSGLNSEKVAALIQKLNSDPQFVLAQNVGTTHDLLDICLKRATVQRAQHVFQHAVPQEGKPITNQKSSGRCWIFSCLNVMRLPFMKKLNIEEFEFSQSYLFFWDKVERCYFFLSAFVDTAQRKEPEDGRLVQFLLMNPANDGGQWDMLVNIVEKYGVIPKKCFPESYTTEATRRMNDILNHKMREFCIRLRNLVHSGATKGEISATQDVMMEEIFRVVCICLGNPPETFTWEYRDKDKNYQKIGPITPLEFYREHVKPLFNMEDKICLVNDPRPQHKYNKLYTVEYLSNMVGGRKTLYNNQPIDFLKKMVAASIKDGEAVWFGCDVGKHFNSKLGLSDMNLYDHELVFGVSLKNMNKAERLTFGESLMTHAMTFTAVSEKDDQDGAFTKWRVENSWGEDHGHKGYLCMTDEWFSEYVYEVVVDRKHVPEEVLAVLEQEPIILPAWDPMGALAE test_WT_idx011545 test +gtp [O-][Cl+2]([O-])[O-] MSTDSDAETVDLADGVDHQVAMVMDLNKCIGCQTCTVACKSLWTEGGGRDYMYWNNVETKPGKGYPRNWEESGGGWKSSEHKERKPGQIPDKEDYGDAWEFNHEEIMYNGSDRPLRPDSDPEWGPNWDEDQGTGEYPNSYYFYLPRICNHCTHPSCVEACPRKAIYKREEDGIVLIDQERCRGYRYCVEGCPYKKVYYNATQKTSEKCIFCYPRIEGEGPDGKTFAPACAEDCPPQLRLVGFLDDEQGPIHKLVEEYEVALPLHPEYQTQPNVYYIPPFAPPQHSEDGESVDVDRIPRNYLEELFGERVHDALDTIEREREKVNRGGGSELLDMLTDTNPARKFRLEVFDDD test_WT_idx007994 test +ganciclovir CC(=O)C(C)O MKAVLWYDKKDVRVEEIEEPKVKENAVKIKVKWCGICGSDLHEYLGGPIFIPVGTPHPLSKSTAPVVLGHEFSGEVVEIGSKVTKFKAGDRVIVEPIVACGKCPACLEGKYNLCEALGFHGLCGSGGGFAEYTVFPEDFVHKIPDTMDYEKAALVEPMAVALHSLRVGNFTTGNTALVLGAGPIGLATIQCLKASGARIVIVFQRKSVRQEYAKKFGADVVLDPNEVDVIEEIKKLTGGVGVDTSFETTGANVGINTAIQALKYEGTAVITSVWEKNAEINPNDLVFTEKKVVGTLAYRHEFPSTIALMNDGRIKTDGYITKRIALEDIVKEGFETLTGPEKKKHVKIIVTPDKSLL test_WT_idx005725 test +cefuroxime CC(O)=NCCCNCCCCNCCCN MQSCESSGDSADDPLSRGLRRRGQPRVVVIGAGLAGLAAAKALLEQGFTDVTVLEASSHIGGRVQSVKLGHATFELGATWIHGSHGNPIYHLAEANGLLEETTDGERSVGRISLYSKNGVACYLTNHGRRIPKDVVEEFSDLYNEVYNLTQEFFRHDKPVNAESQNSVGVFTREEVRNRIRNDPDDPEATKRLKLAMIQQYLKVESCESSSHSMDEVSLSAFGEWTEIPGAHHIIPSGFMRVVELLAEGIPAHVIQLGKPVRCIHWDQASARPRGPEIEPRGEGDHNHDTGEGGQGGEEPRGGRWDEDEQWSVVVECEDCELIPADHVIVTVSLGVLKRQYTSFFRPGLPTEKVAAIHRLGIGTTDKIFLEFEEPFWGPECNSLQFVWEDEAESHTLTYPPELWYRKICGFDVLYPPERYGHVLSGWICGEEALVMEKCDDEAVAEICTEMLRQFTGNPNIPKPRRILRSAWGSNPYFRGSYSYTQVGSSGADVEKLAKPLPYTESSKTAPMQVLFSGEATHRKYYSTTHGALLSGQREAARLIEMYRDLFQQGT test_WT_idx007803 test +nad+ OCCO MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAAGICRSDEHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRICKNPESNYCLKNDLGNPRGTLQDGTRRFTCSGKPIHHFVGVSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSINPMLLLTGRTWKGAIFGGFKSKESVPKLVADFMAKKFSLDALITNILPFEKINEGFDLLRSGKSIRTVLTF test_WT_idx000086 test +acetoin CCCOC(=O)/C=C/c1ccc(O)c(OC)c1 MKQFSAKYALILLATAGQALAASTQGISEDLYNRLVEMATISQAAYADLCNIPSTIIKGEKIYNAQTDINGWILRDDTSKEIITVFRGTGSDTNLQLDTNYTLTPFDTLPQCNDCEVHGGYYIGWISVQDQVESLVKQQASQYPDYALTVTGHSLGASMAALTAAQLSATYDNVRLYTFGEPRSGNQAFASYMNDAFQVSSPETTQYFRVTHSNDGIPNLPPADEGYAHGGVEYWSVDPYSAQNTFVCTGDEVQCCEAQGGQGVNDAHTTYFGMTSGACTW test_WT_idx010583 test +d-glucose N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MKQTIFSGIQPSGSVTLGNYIGAMKQFVELQHDYNSYFCIVDQHAITVPQDRLELRKNIRNLAALYLAVGLDPEKATLFIQSEVPAHAQAGWMMQCVAYIGELERMTQFKDKSKGNEAVVSGLLTYPPLMAADILLYGTDLVPVGEDQDQHLRLTRNLAERFNKKYNDIFTIPEVKIPKVGARIMSLNDPLKKMSKSDPNQKAYITLLDEPKQLEKKIKSAVTDSEGIVKFDKENKPGVSNLLTIYSILGNTTIEELEAKYEGKGYGEFKGDLAEVVVNALKPIQDRYYELIESEELDRILDEGAERANRTANKMLKKMENAMGLGRKRR test_MD_idx009034 test +nadph C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 MSSKLHCVKLNDGHFIPALGFGTYKPKEVPKSKSLEAAHLAIDVGYRHIDTASAYQVEEEIGQAIQSKIKAGVVKREDMFITTKLWCSCFRTEMVRPALEKSLKNLQLDYVDLFLIHYPVPIKSSVDESPLDEKGKFLLDTVDFCDTWEMLEKCKDAGLVKSIGVSNFNHKQLERLLNKPGLKYKPVCNQVECHLYLNQSKLLDYCKSKDIVLVAYGALGTQRYKEWVDQNSPVLLDDPILCDVAKKNKRSPALIALRYLFQRGVVPLAQSFKENEMRENLQVFEFQLSPEDMKTLDGLNKNFRYLSAEFLADHPEYPFSEEY test_WT_idx000868 test +5,10-methenyltetrahydrofolate O=Cc1ccccc1 MRNPGASFLIKHFLVLSLFLCAGTAHNPPEIVRHIVFNRYKSQLSQKQIDQIIADYGNLQNIAPEMKEWKWGTDLGPAVEDRADGFTHAYESTFHSVADFLNFFYSPPALEFAKEFFPACEKIVVLNYIINETFPYTWALPNKYVVT test_WT_idx012783 test +cefamandole CC(O)=NCCCCNCCCN MASGSALIFDEEMSRYKLLWTDPACEIEVPERLTVSYEALRTHGLAQRCKAVPVRQATEQEILLAHSEEYLEAVKQTPGMNVEELMAFSKKYADVYFHQNIYHCAKLAAGATLQLVDSVMKREVRNGMALVRPPGHHSQRSAANGFCVFNNVAIAALYAKKNYNLNRILIVDWDVHHGQGIQYCFEEDPSVLYFSWHRYEHQSFWPNLPESDYSSVGKGKGSGFNINLPWNKVGMTNSDYLAAFFHVLLPVAYEFDPELVIVSAGFDSAIGDPEGEMCALPEIFAHLTHLLMPLAAGKMCVVLEGGYNLTSLGQSVCQTVHSLLGDPTPRISGLGTACDSALESIQNVRNVQSSYWSSFKHLAQSETNPKRPRLDATNGGPKESSEPASESNPKKTAQDIVWPEPLKRMPASVRTVVVPPPGVELTLPKNCQHSGDISESTAKEVQRIRDKHFHDLTDQNILRSLGNIISVLDRMMRSDEVCNGCVVVSDLSVSVQCALQHALTEPAERVLVVYVGDGELPVKTNDGKVFLVQICTKETEDKCVNRLSLCLREGESLTAGFMQALLGLILPVAYEFNPALVLGIVGETAAKTGLMTVWGHMTCLIQGLARGRTLTLLQGYDKDLLELTVSALSGASISPLGPLRALKPEDVEMMEKQRQRLQERWGLLRCTVSES test_MD_idx007364 test +nad+ N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(O)n1 MTAIAPVITIDGPSGAGKGTLCKAMAEALQWHLLDSGAIYRVLALAALHHHVDVASEDALVPLASHLDVRFVSTNGNLEVILEGEDVSGEIRTQEVANAASQVAAFPRVREALLRRQRAFRELPGLIADGRHMGTVVFPDAPVKIFLDASSEERAHRRMLQLQEKGFSVNFERLLAEIKERDDRDRNRAVAPLVPAADALVLDSTTLSIEQVIEKALQYARQKLALA test_MD_idx001536 test +cephalothin C=CC1=C(C)C(/C=c2\[nH]/c(=C\c3[nH]c(/C=C4\N=C(O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)=NC1=O MNAEPERKFGVVVVGVGRAGSVRMRDLRNPHPSSAFLNLIGFVSRRELGSIDGVQQISLEDALSSQEVEVAYICSESSSHEDYIRQFLNAGKHVLVEYPMTLSLAAAQELWELAEQKGKVLHEEHVELLMEEFAFLKKEVVGKDLLKGSLLFTAGPLEEERFGFPAFSGISRLTWLVSLFGELSLVSATLEERKEDQYMKMTVCLETEKKSPLSWIEEKGPGLKRNRYLSFHFKSGSLENVPNVGVNKNIFLKDQNIFVQKLLGQFSEKELAAEKKRILHCLGLAEEIQKYCCSRK test_WT_idx007354 test +cefsulodin NCCc1ccccc1 MTDLEKPNLAGHMFDVGLIGGGISGLAAAKLLSEYKINVLVLEARDRVGGRTYTVRNEHVKWVDVGGAYVGPTQNRILRLSKELGIETYKVNVNERLVQYVKGKTYPFRGAFPPVWNPLAYLDYNNLWRTMDEMGKEIPVDAPWQARHAQEWDKMTMKDLIDKICWTKTAREFAYLFVNINVTSEPHEVSALWFLWYVRQCGGTARIFSVTNGGQERKFVGGSGQVSEQIMGLLGDKVKLSSPVTYIDQTDDNIIVETLNHEHYECKYVISAIPPILTAKIHFKPELPPERNQLIQRLPMGAVIKCMVYYKEAFWKKKDYCGCMIIEDEEAPIAITLDDTKPDGSLPAIMGFILARKADRQAKLHKDIRKRKICELYAKVLGSQEALYPVHYEEKNWCEEQYSGGCYTAYFPPGIMTQYGRVIRQPVGRIYFAGTETATQWSGYMEGAVEAGERAAREVLNALGKVAKKDIWVEEPESKDVPAIEITHTFLERNLPSVPGLLKITGVSTSVALLCFVLYKIKKLPC test_WT_idx007684 test +1-o-vanilloyl-beta-d-glucose CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MSVSEANGTETIKPPMNGNPYGPNPSDFLSRVNNFSIIESTLREGEQFANAFFDTEKKIQIAKALDNFGVDYIELTSPVASEQSRQDCEAICKLGLKCKILTHIRCHMDDARVAVETGVDGVDVVIGTSQYLRKYSHGKDMTYIIDSATEVINFVKSKGIEVRFSSEDSFRSDLVDLLSLYKAVDKIGVNRVGIADTVGCATPRQVYDLIRTLRGVVSCDIQCHFHNDTGMAIANAYCALEAGATHIDTSILGIGERNGITPLGALLARMYVTDREYITHKYKLNQLRELENLVADAVEVQIPFNNYITGMCAFTHKAGIHAKAILANPSTYEILKPEDFGMSRYVHVGSRLTGWNAIKSRAEQLNLHLTDAQAKELTVRIKKLADVRTLAMDDVDRVLREYHADLSDADRITKEASA test_MD_idx005189 test +4-hydroxybenzoyl-coa COC(=O)/C=C/c1ccc(O)c(OC)c1 MRPTLASFCVAAAELAINAAAASSSGCGTNPSLSNGLNYMDVNGQSREYIIQAPDNYDASTPHKLVIGYHWRDGTMNNVVENGFYGLSSLAGDVPTVFIAPQGLSNGWANANGDDITFTDQLLEAIESSFCIDQDRRFATGFSWGGGMSYSVACSRADVFRAVAVLSGAEISGCDGGSVPIAYFGQHGISDSVLNVELGRTLRDHYAQVNGCDAATPPEPGVGSGTHVVTDYTGCAEGYPVQWVAFDGDHEPLPSDGGSSDSFTPGLIWDFFSQF test_MD_idx006637 test +amp O=C1C=CC(=Nc2cc(Cl)c(O)c(Cl)c2)C=C1 MFGRFLLALLPLVGSVLSQSGSSYTDPDNGFVFNGITDPVYGVTYGVVFPEPSSSGTYPDEFIGEIVAPLTAEWIGVSFGGAMLDCLLLVAWPNQNSIVASTRYATDYVQPTEYDGPVLTTLPSSYVNSTHWKYVYRCQNCTTWQGGGISLGGTGVLAWAYSNVGVDDPSDPESNFLEHTDFGFFGENFGQTENANYNNYVNGNPGTPTSTPPTTSPTGPTTTSPASPPTASATPYDYIIVGAGAGGIIAADRLSQNNKKVLLLERGGPSTGETGGTYVADWAEGTNLTKFDIPGLFESMFDDPDPWYWCSDVTFYAGCLLGGGTSVNGALYWYPTDTDFSTARGWPSSWSNHQAYTNAMTQRLPSTDHPSTDGERYLEQSAQVAMQLLNAQGYYQATINDSPDSKDHVYGYSAFDFINGKRGGVVATYLQTANQRSNFVYKDYTLVSSVVRNGSQILGVQTNNTAIGPNGFIPLNPNGRVILSAGSFGTPRILFQSGIGPTDMLQTVQQNAAVAANMPSESDWINLPVGMNVSDNPSINLVFTHPSIDAYDNWADVWTDPRPADAAQYLASQSGVFAGASPKLNFWRDYEGSDGIQRSAQGTVRPGAASVNTTLPYNASQIFTITVYLSSGITSRGRIGVTAGLNAVALENPWLTDPVDKVVLIQALEDVISTLPSVPDLTMITPDSGMTLEEYVDLYDPSTMCSNHWVGSAKMGTSSDTAVVDENAKVFNTDNLFVIDASIVPSLPVGNPHGTVMSAAEQAVANILALSGGP test_WT_idx006231 test +d-glucosamine 1-phosphate O=C1Nc2ccccc2C1=O MGELRVRSVLVTGANRGIGLGFVQHLLALSNPPEWVFATCRDPKGQRAQELQKLASKHPNLVIVPLEVTDPASIKAAAASVGERLKGSGLNLLINNAGIARANTIDNETLKDMSEVYTTNTIAPLLLSQAFLPMLKKAAQENPGSGLSCSKAAIINISSTAGSIQDLYLWQYGQALSYRCSKAALNMLTRCQSMGYREHGIFCVALHPGWVKTDMGGTLEDKSRVTVDESVGGMLKVLSNLSEKDSGAFLNWEGKVMAW test_WT_idx004981 test +cefotaxime Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2OC(O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O MESQEPTESSQNGKQYIISEELISEGKWVKLEKTTYMDPTGKTRTWESVKRTTRKEQTADGVAVIPVLQRTLHYECIVLVKQFRPPMGGYCIEFPAGLIDDGETPEAAALRELEEETGYKGDIAECSPAVCMNPGLSNCTIHIVTVTINGDDAENARPKPKPGDGEFVEVISLPKNDLLQRLDALVAEEHLTVDARVYSYALALKHANAKPFEVPFLKF test_MD_idx007604 test +3-hydroxyphenylacetyl-coa CCCCCCC1CCCC(=O)O1 MRIPLVGKDSIESKDIGFTLIHEHLRVFSEAVRQQWPHLYNEDEEFRNAVNEVKRAMQFGVKTIVDPTVMGLGRDIRFMEKVVKATGINLVAGTGIYIYIDLPFYFLNRSIDEIADLFIHDIKEGIQGTLNKAGFVKIAADEPGITKDVEKVIRAAAIANKETKVPIITHSNAHNNTGLEQQRILTEEGVDPGKILIGHLGDTDNIDYIKKIADKGSFIGLDRYGLDLFLPVDKRNETTLRLIKDGYSDKIMISHDYCCTIDFGTAKPEYKPKLAPRWSITLIFEDTIPFLKRNGVNEEVIATIFKENPKKFFS test_MD_idx006607 test +4-trimethylammoniobutanoate CC(O)=N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O MSETPRLLFVHAHPDDESLSNGATIAHYTSRGAQVHVVTCTLGEEGEVIGDRWAQLTADHADQLGGYRIGELTAALRALGVSAPIYLGGAGRWRDSGMAGTDQRSQRRFVDADPRQTVGALVAIIRELRPHVVVTYDPNGGYGHPDHVHTHTVTTAAVAAAGVGSGTADHPGDPWTVPKFYWTVLGLSALISGARALVPDDLRPEWVLPRADEIAFGYSDDGIDAVVEADEQARAAKVAALAAHATQVVVGPTGRAAALSNNLALPILADEHYVLAGGSAGARDERGWETDLLAGLGFTASGT test_WT_idx011573 test +cyanuric acid CSCC[C@H](N=C(C)O)C(=O)O MTSKGPEEEHPSVTLFRQYLRIRTVQPKPDYGAAVAFFEETARQLGLGCQKVEVAPGYVVTVLTWPGTNPTLSSILLNSHTDVVPVFKEHWSHDPFEAFKDSEGYIYARGAQDMKCVSIQYLEAVRRLKVEGHRFPRTIHMTFVPDEEVGGHQGMELFVQRPEFHALRAGFALDEGIANPTDAFTVFYSERSPWWVRVTSTGRPGHASRFMEDTAAEKLHKVVNSILAFREKEWQRLQSNPHLKEGSVTSVNLTKLEGGVAYNVIPATMSASFDFRVAPDVDFKAFEEQLQSWCQAAGEGVTLEFAQKWMHPQVTPTDDSNPWWAAFSRVCKDMNLTLEPEIMPAAFDNRYIRAVGVPALGFSPMNRTPVLLHDHDERLHEAVFLRGVDIYTRLLPALASVPALPSDS test_MD_idx007280 test +3-mercaptopyruvate Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C MDIWYGTAAVPKDLDNSAVTIGVFDGVHRGHQKLINATVEKAREVGAKAIMVTFDPHPVSVFLPRRAPLGITTLAERFALAESFGIDGVLVIDFTRELSGTSPEKYVEFLLEDTLHASHVVVGANFTFGENAAGTADSLRQICQSRLTVDVIDLLDDEGVRISSTTVREFLSEGDVARANWALGRHFYVTGPVVRGAGRGGKELGFPTANQYFHDTVALPADGVYAGWLTILPTEAPVSGNMEPEVAYAAAISVGTNPTFGDEQRSVESFVLDRDADLYGHDVKVEFVDHVRAMEKFDSVAQLLEVMAKDVQKTRTLLAQDVQAHKMAPETYFLQAES test_MD_idx006445 test +nad+ N[C@@H](Cc1ccccc1)C(=O)O MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTSTDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE test_MD_idx000776 test +nadp+ N[C@@H](CO)C(=O)O MTLDVWQHIRQEAKELAENEPMLASFFHSTILKHQNLGGALSYLLANKLANPIMPAISLREIIEEAYQSNPSIIDCAACDIQAVRHRDPAVELWSTPLLYLKGFHAIQSYRITHYLWNQNRKSLALYLQNQISVAFDVDIHPAAKIGHGIMFDHATGIVVGETSVIENDVSILQGVTLGGTGKESGDRHPKVREGVMIGAGAKILGNIEVGKYAKIGANSVVLNPVPEYATAAGVPARIVSQDKAAKPAFDMNQYFIGIDDGMNLNI test_WT_idx002189 test +nitrocefin O=C(O)CC(=O)C(=O)O MKKVMMVNEACDNCGDCVKSCSEVHEVSGISIWEHEGRYLPVVCQHCTSSPCMDVCPVSAIESKDGVIYLDKESCIGCGLCAMACPFGAIYISGKTAHKCDLCFGRDEQACVKACSKRCLEVVNVDELVMDKKLNNIENLTVLGSKGKSKKKKGLLSLVTASSRCNP test_WT_idx007293 test +1-penten-3-one Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)nc1O MQQQTGGRRRQIRRVVVATSNAGKVRELQGALAPLGWQCEGLGAVTLPEETGSTYEENAALKACAAAMATGLPALADDSGIEVLALGGQPGVYSARFGNVNSDVERNVLLLEKMRRHTDRRAKFVSVLVLAYPDGKLEEYRGEVTGQLLEGPRGESGFGYDPLFLPDGSELSMGEMTLEQKQAISHRGQALAALLAAHGA test_WT_idx012363 test +ethanol O=C(CO)[C@@H](O)[C@H](O)CO MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT test_WT_idx000234 test +benzyl alcohol CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MNLEKFVDELPIPEVAEPVKKNPRQTYYEIAMEEVFLKVHSDLPPTKLWTYNGGLPGPTIKANRNEKVKVKWMNKLPLKHFLPVDHTIHAGHHDEPEVKTVVHLHGGVTPASSDGYPEAWFSRDFEATGPFFEREVYEYPNHQQACTLWYHDHAMALTRLNVYAGLAGFYLISDAFEKSLELPKDEYDIPLMIMDRTFQEDGALFYPSRPNNTPEDSDLPDPSIVPFFCGETILVNGKVWPYLEVEPRKYRFRILNASNTRTYELHLDNDATILQIGSDGGFLPRPVHHQSFSIAPAERFDVIIDFSAYENQTIVLKNKAGCGQEVNPETDANIMQFKVTRPLKGRAAKTLRPIFKPLPPLRPSRADNERTLTLTGTQDKYGRPILLLDNQFWNDPVTENPRLGSVEVWNIVNPDRGTHPIHLHLVQFRVIDRRPFDTDIYASTGEIVYTGPNEAPPLHEQGYKDTIQAHAGEVIRIIARFVPYSGRYVWHCHILEHEDYDMMRPMDIIQ test_MD_idx000448 test +l-glutamine O=C(CO)COP(=O)(O)O MARTFFVGGNFKLNGSKQSIKEIVERLNTASIPENVEVVICPPATYLDYSVSLVKKPQVTVGAQNAYLKASGAFTGENSVDQIKDVGAKWVILGHSERRSYFHEDDKFIADKTKFALGQGVGVILCIGETLEEKKAGKTLDVVERQLNAVLEEVKDWTNVVVAYEPVWAIGTGLAATPEDAQDIHASIRKFLASKLGDKAASELRILYGGSANGSNAVTFKDKADVDGFLVGGASLKPEFVDIINSRN test_WT_idx004353 test +pregnanediol Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C MANIIPKIAIIGEGVIGCTSALQISKAIPNAKITVLHDKPFKKSCSAGPAGLFRIDYEENTEYGRASFAWFSHLYRTTKGSETGVKLVSGHIQSDNLESLKQQQRAYGDIVYNFRFLDDRERLDIFPEPSKHCIHYTAYASEGNKYVPYLKNLLLEQKIEFKQQEVTSLDAVADAGYDVIVNCAGLYGGKLAGDDDTCYPIRGVILEVDAPWHKHFNYRDFTTFTIPKEHSVVVGSTKQDNRWDLEITDEDRNDILKRYIALHPGMREPKIIKEWSALRPGRKHVRIEAQKRTSVGNSKDYMVVHHYGHGSNGFTLGWGTAIEATKLVKTALGL test_WT_idx001779 test +irinotecan Oc1ccc(Cl)cc1O MTVKISHTAEVQDLIKEAAGFNSDQGSPRLKQLMHRLISDAFKIIEDLEVTEDEFWLAVDRLNKVGAHAEFGLLLPGLSMEHFMDLLQDAKDQQIGLAGGTPRTIEGPLYVANAPLSEGFARMDDGSEDDVGIPLFIKGTVLNTDGKPVAGAIVDLWHANTNGTYSYFDESQSAFNLRRRIKTDAEGRYTARSIIPSGYGVNPEGPTQECLSALGRHGQRPAHIHVFVSAPEHRHLTSQINLAGDKYLWDDFAYATREGLVGEARLLDNADASKAHGLDGRQFAELEFDFVLQPAVNADDEHRSQRPRAGQ test_WT_idx006508 test +dhurrin OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O MAKIIFPEDFIWGAATSSYQIEGAFNEDGKGESIWDRFSHTPGKIENGDTGDIACDHYHLYREDIELMKEIGIRSYRFSTSWPRILPEGKGRVNQKGLDFYKRLVDNLLKANIRPMITLYHWDLPQALQDKGGWTNRDTAKYFAEYARLMFEEFNGLVDLWVTHNEPWVVAFEGHAFGNHAPGTKDFKTALQVAHHLLLSHGMAVDIFREEDLPGEIGITLNLTPAYPAGDSEKDVKAASLLDDYINAWFLSPVFKGSYPEELHHIYEQNLGAFTTQPGDMDIISRDIDFLGINYYSRMVVRHKPGDNLFNAEVVKMEDRPSTEMGWEIYPQGLYDILVRVNKEYTDKPLYITENGAAFDDKLTEEGKIHDEKRINYLGDHFKQAYKALKDGVPLRGYYVWSLMDNFEWAYGYSKRSGLIYVDYENGNRRFLKDSALWYREVIEKGQVEAN test_MD_idx006944 test +1-octanol CC1=C(/C=C/C(C)=C\C=C\C(C)=C\CO)C(C)(C)CCC1 MGTQGKVIKCKAAIAWKTGSPLCIEEIEVSPPKACEVRIQVIATCVCPTDINATDPKKKALFPVVLGHECAGIVESVGPGVTNFKPGDKVIPFFAPQCKRCKLCLSPLTNLCGKLRNFKYPTIDQELMEDRTSRFTCKGRSIYHFMGVSSFSQYTVVSEANLARVDDEANLERVCLIGCGFSSGYGAAINTAKVTPSSTCAVFGLGCVGLSAIIGCKIAGASRIIAIDINGEKFPKAKALGATDCLNPRELDKPVQDVITELTAGGVDYSLDCAGTAQTLKAAVDCTVLGWGSCTVVGAKVDKMTIPTVDVILGRSINGTFFGGWKSVDSVPNLVSDYKNKKFDLDLLVTHALPFESINDAIDLMKEGKSIRTILTF test_WT_idx000043 test +propenal Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O MSRRTIVIGDLHGCYDEAVELLGKVGATSSDRIIFAGDLVDRGPKRRECVELAMRHEAILGNHEEKHLQQRHRADERLHPDHLETRRVLQPGHYDWMARLPRYLRLPEHNAIVVHAGMLPDIPVEKQDPYHLLHAQCIRPPASKSYWPSKAPHGWTFWTHHWKGPERVIFGHTVFDAPLVTEHAVGIDTGCVYGRSLTAVVLPTWELVSVPARSTYRGGKDVARIPVHGDVSVFS test_WT_idx012376 test +3,17-dihydroxy-9,10-seconandrost-1,3,5(10)-triene-9-one NC(CCSCC(N)C(=O)O)C(=O)O MALPSAFLNPFVPSPVTANPRTKFARVGKGFNVSCLIKTEQTKSAVTETGVSPATKEVNEPSLSTVLVNYSADWDPYNATSTPIYQTATFKMKSATEFGEYYYSRNANPTRHTLEALLAQIDNAKFAYCFSSGMTALTSVCELVSPGDEIVTVEDIYGGSYNFINNLIGRKEGIVVKHVNTSDLDEVKRNMSNKTKLVWLESPSNPQLRVSDIRSIAKIAHAYGAILFIDNSVMSPVLSNPLDLGADIVMHSATKFIAGNSSCIGGSIATNNEELGNKIHSFQKATGCALSPKDSWICLEGIKTMALRVQEKQRNAQLIAEFLASHPKVTEISYPGLQSDPGYELHNSQSKGPGSVISFKTGSLPLSKQIVEDTKYFSMTVSFGGVGSCICLPWYTSHSSIPDSQKLKVGLTRDLVRLSVGIEDVEDLVMDLQNVLSIQPQF test_WT_idx011749 test +l-aspartate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MARKTFTKEDIKRIAQEEDVRFIRLQFTDILGTIKNVEVPISQLDKALDNKMMFDGSSIAGFVGIEESDMYLYPDLNTWVVFPWTDGSGKVARLICDIYNPDGTPFSGDPRGILKRNLEKMQKLGFTAFNVGPEPEFFLFKKDASGRPTLELNDQGGYFDLAPVDLGENCRKEIVIELENMGFEIEASHHEVAPGQHEIDFKYADAVTTADNIQTFKLVVKTIAAKYGLHATFMPKPLFGVNGSGMHANMSLFKGDTNVFYDPNGDMELSDTARAFTAGILEHARAFTAVCNPTVNSYKRLVPGYEAPCYVAWSARNRSPLVRVPAARGLSTRIEVRSVDPAANPYLALAALLASGLDGIEKDLNAPKPIDSNIYVMDKPERVANGIDDLPATLFDALEVLRADKVVMDSLGEHIGEHFLELKEIEWDMFRMQVTEWERDQYMTLY test_MD_idx009221 test +(r)-reticuline CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O MTDPAVTPLAFSIPQLYCPFPTAIHPEVDTLTRAGMDFMTHHGFCNTEADRLVVANIDAGAIVARWYPNPDFPVDRLQMVTDFLYLYFLIDDLRFEVINSDTGLAGPIALFAQHLDLWEYPQAHRREELDLFHQAIHDLASRMAELTTPTKAARMRRSINGWFLALLREIALFNDDHAVMAEEYLPIRVVTVASRLMIDVNGFICPAEVPGDEWYSLKVQAAAEAAMSVCLYDNELYSAGKEQWLKSRATAHDRRPRNLVALIQAQTGGSTEHALQEVAEYRNRTVCLYLNLRSQLEKTASPALLAYLSVLDGVISGNLDAHATSSRYHNPDGHHPHAIAFTPLRTTDECSARAHTPIAPPIAWWWEQLDQ test_WT_idx013120 test +2,6-dimethoxyphenol Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MFRLRDFEYYNRTVFLRVDLNSPMSNGKIISDARFRAVLPTIKYLIESGAKVVVGTHQGKPYSEEYSTTEEHARILSELLNMHVEYVEDIFGKYARERIKAMKPGEVIVLENLRFSAEEVKNATIEECEKTFFVRKLSQVIDLVVNDAFAAAHRSQPSLVGFARIKPMIMGFLMEKEVDALTKAYESEEKPRVYVLGGAKVDDSLKVAENVLRKEKADLILTGGLVGQLFTLAKGFDLGRENIKFLEKKGILKYVDWAEKILDEFYPYVRTPVDFAIDFKGERVEIDLLSDEKRLFDEYPILDIGSRTVEKYREILLKARIIVANGPMGVFEREEFAVGTIGVFKAIGESPAFSVIGGGHSIASIYKYNITGISHISTGGGAMLTFFAGEKLPVLEALKISYEKFSNLLS test_WT_idx002748 test +2-chloromaleylacetate N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OCC(O)CO)[C@@H](O)[C@H]2O)c(O)n1 MEDPVFTFGLIADVQYADIEDGENYLRTRRRYYRGSADLLRDAVLQWRRERVQCVVQLGDIIDGHNRRRDASDRALDTVMAELDACSVDVHHVWGNHEFYNFSRPSLLSSRLNSAQRTGTDTGSDLIGDDIYAYEFSPAPNFRFVLLDAYDLSVIGREEESEKHTHSWRILTQHNHNLQDLNLPPVSVGLEQRFVKFNGGFSEQQLQWLDAVLTLSDHKQERVLIFSHLPVHPCAADPICLAWNHEAVLSVLRSHQSVLCFIAGHDHDGGRCTDSSGAQHITLEGVIETPPHSHAFATAYLYEDRMVMKGRGRVEDLTITYS test_WT_idx012351 test +1-pyrroline-2-carboxylate CC(/C=C\C(=O)[O-])=C/C(=O)[O-] MTSVLIERIEAIIVHDLPTIRPPHKLAMHTMQTQTLVLIRVRCSDGVEGIGEATTIGGLAYGYESPEGIKANIDAHLAPALVGLPADNINAAMLKLDKLAKGNTFAKSGIESALLDAQGKRLGLPVSELLGGRVRDSLEVAWTLASGDTARDIAEAQHMLEIRRHRVFKLKIGANPLAQDLKHVVAIKRELGDSASVRVDVNQYWDESQAIRACQVLGDNGIDLIEQPISRINRSGQVRLNQRSPAPIMADESIESVEDAFSLAADGAASIFALKIAKNGGPRAVLRTAQIAEAAGIALYGGTMLEGSIGTLASAHAFLTLRQLTWGTELFGPLLLTEEIVNEPPQYRDFQLHIPRTPGLGLTLDEQRLARFARR test_WT_idx004488 test +sedoheptulose 7-phosphate N[C@@H](Cc1ccccc1)C(=O)O MKTLSQAQSKTSSQQFSFTGNSSANVIIGNQKLTINDVARVARNGTLVSLTNNTDILQGIQASCDYINNAVESGEPIYGVTSGFGGMANVAISREQASELQTNLVWFLKTGAGNKLPLADVRAAMLLRANSHMRGASGIRLELIKRMEIFLNAGVTPYVYEFGSIGASGDLVPLSYITGSLIGLDPSFKVDFNGKEMDAPTALRQLNLSPLTLLPKEGLAMMNGTSVMTGIAANCVYDTQILTAIAMGVHALDIQALNGTNQSFHPFIHNSKPHPGQLWAADQMISLLANSQLVRDELDGKHDYRDHELIQDRYSLRCLPQYLGPIVDGISQIAKQIEIEINSVTDNPLIDVDNQASYHGGNFLGQYVGMGMDHLRYYIGLLAKHLDVQIALLASPEFSNGLPPSLLGNRERKVNMGLKGLQICGNSIMPLLTFYGNSIADRFPTHAEQFNQNINSQGYTSATLARRSVDIFQNYVAIALMFGVQAVDLRTYKKTGHYDARACLSPATERLYSAVRHVVGQKPTSDRPYIWNDNEQGLDEHIARISADIAAGGVIVQAVQDILPCLH test_WT_idx013218 test +l-homoserine N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAKIKVEGTVVELDGDEMTRVIWKDIKDRLILPYLDVNLDYYDLGIEHRDETDDQVTIDAAHAIQKHHVGVKCATITPDEARVKEFGLKKMWKSPNGTIRNILGGTIFREPIVMSNVPRLVPGWTKPIVVARHAFGDQYKATDFKVPGAGQLTVTFTPDDGSEPIQHVVYNYGEDGGVAQVQYNVNDSIRGFARACFNYGLMRHYPVYLSTKNTILKAYDGQFKDIFAEVFETEYKDKYAEAGLTYEHRLIDDMVASSLKWHGGYIWACKNYDGDVQSDSVAQGFGSLGLMTSVLMTPDGQTVESEAAHGTVTRHYRRWQKGEKTSTNPIASIFAWTGGLKHRADLDGTPEVRHFAKTLEKVIVDTVEGGQMTKDLAMLIGPDEPWLDTDGFMNALDENLAKALAE test_WT_idx005782 test +nadp+ NCCC[C@H](N)C(=O)O MKNFRLSEKEVKTLAKRIPTPFLVASLDKVEENYQFMRRHLPRAGVFYAMKANPTPEILSLLAGLGSHFDVASAGEMEILHELGVDGSQMIYANPVKDARGLKAAADYNVRRFTFDDPSEIDKMAKAVPGADVLVRIAVRNNKALVDLNTKFGAPVEEALDLLKAAQDAGLHAMGICFHVGSQSLSTAAYEEALLVARRLFDEAEEMGMHLTDLDIGGGFPVPDAKGLNVDLAAMMEAINKQIDRLFPDTAVWTEPGRYMCGTAVNLVTSVIGTKTRGEQPWYILDEGIYGCFSGIMYDHWTYPLHCFGKGNKKPSTFGGPSCDGIDVLYRDFMAPELKIGDKVLVTEMGSYTSVSATRFNGFYLAPTIIFEDQPEYAARLTEDDDVKKKAAV test_WT_idx003946 test +2,3-dihydroxy-3-methylbutanoate N[C@@H](COP(=O)(O)O)C(=O)O MALADISGYLDVLDSVRGFSYLENAREVLRSGEARCLGNPRSEPEYVKALYVIGASRIPVGDGCSHTLEELGVFDISVPGEMVFPSPLDFFERGKPTPLVRSRLQLPNGVRVWLKLEWYNPFSLSVKDRPAVEIISRLSRRVEKGSLVADATSSNFGVALSAVARLYGYRARVYLPGAAEEFGKLLPRLLGAQVIVDPEAPSTVHLLPRVMKDSKNEGFVHVNQFYNDANFEAHMRGTAREIFVQSRRGGLALRGVAGSLGTSGHMSAAAFYLQSVDPSIRAVLVQPAQGDSIPGIRRVETGMLWINMLDISYTLAEVTLEEAMEAVVEVARSDGLVIGPSGGAAVKALAKKAAEGDLEPGDYVVVVPDTGFKYLSLVQNALEGAGDSV test_WT_idx002422 test +d-ala O=C=O MSPQTETKASVGFKAGVKDYKLTYYTPEYETKDTDILAAFRVTPQPGVPPEEAGAAVAAESSTGTWTTVWTDGLTSLDRYKGRCYHIEPVAGEDNQWICYVAYPLDLFEEGSVTNMFTSIVGNVFGFKALRALRLEDLRIPVAYTKTFQGPPHGIQVERDKLNKYGRPLLGCTIKPKLGLSAKNYGRACYECLRGGLDFTKDDENVNSQPFMRWRDRFVFCAEAIYKAQAETGEIKGHYLNATAGTCEEMIKRAVFARELGVPIVMHDYITGGFTANTTLSHYCRDNGLLLHIHRAMHAVIDRQKNHGMHFRVLAKALRMSGGDHIHSGTVVGKLEGEREMTLGFVDLLRDDFIEKDRARGIFFTQDWVSLPGVIPVASGGIHVWHMPALTEIFGDDSVLQFGGGTLGHPWGNAPGAAANRVALEACVQARNEGRDLAREGNEIIRAACKWSPELAAACEVWK test_WT_idx012641 test +penicillin g N#Cc1ccccn1 MVEYTNTFAVAAVQAQPVWFDAAKTVDKTVSIIAEAARNGCELVAFPEVFIPGYPYHIWVDSPLAGMAKFAVRYHENSLTMDSPHVQRLLDAARDHNIAVVVGISERDGGSLYMTQLVIDADGQLVARRRKLKPTHVERSVYGEGNGSDISVYDMPFARLGALNCWEHFQTLTKYAMYSMHEQVHVASWPGMSLYQPEVPAFGVDAQLTATRMYALEGQTFVVCTTQVVTPEAHEFFCDNDEQRKLIGRGGGFARIIGPDGRDLATPLAEDEEGILYADIDLSAITLAKQAADPVGHYSRPDVLSLNFNQRHTTPVNTAISTIHATHTLVPQSGALDGVRELNGADEQRALPSTHSDETDRATASI test_MD_idx007561 test +cephaloridine N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSVGFIGAGQLAYALARGFTAAGILSAHKIIASSPEMNLPTVSALRKMGVNLTRSNKETVKHSDVLFLAVKPHIIPFILDEIGADVQARHIVVSCAAGVTISSVEKKLMAFQPAPKVIRCMTNTPVVVQEGATVYATGTHALVEDGQLLEQLMSSVGFCTEVEEDLIDAVTGLSGSGPAYAFMALDALADGGVKMGLPRRLAIQLGAQALLGAAKMLLDSEQHPCQLKDNVCSPGGATIHALHFLESGGFRSLLINAVEASCIRTRELQSMADQEKISPAALKKTLLDRVKLESPTVSTLTPSSPGKLLTRSLALGGKKD test_WT_idx007723 test +d-lactate OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O MIEVEERNGIYRIRVNNPIPPVEFNFQGERVDKIPEGLKIIEGENSVVVEKKLELEEHIVGLGEKATELDRKRFRYVMYNVDAGAYKRFQDPLYANIPFFISIYKGKATGYFVNSASKVIIDVGFTHYSKVIITIPHKDVEIYVFEGPTPEKVIEKYTDVTGKPYLPPKWAFGYLISRFSYFPQDEIVKLLDLMKEFKVTGIFLDIDYMDSYKLFTWDKEKFPDVKKFIEEVHGRGVKIITIVDHSIKADQNYDVFLSGLGKYCETDKGELFVGKLWPGNSVYPDFFREETRKWWSELISKWLSQGIDGIWLDMNEPTDFSQYKEGGDRLLLAFPKNVIHYHKGKKVYHELVRNAYPYYEAMATYEGFKNKEEVFILTRGGYAGIQKFAGIWTGDNTPSWDDLKLQLQLILGLSISGIAYIGIDIGGFQGRGFEKIDNSLELLVKYFEIAMFFPMFRTHKGKDGIDTEPTFLPDYYKERVKRVIETRYNFLSYIYSLAIEAHETGHPIIRPLFYEFPDDENTYRIDDEYLVGKHVLYAPIIEKSDKRIVYLPRKSKWMEFWNQEISEGWVNSKSNLPIYIREGSLIQLDDGDIVSFGDGEIKGKAARKEKKITFNSPTYVRNIISEFGIVKVDKVITQISL test_WT_idx011078 test +4-hydroxybenzaldehyde N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKLEGKKVTVHDMTLRDGMHPKRHQMTLEQMKSIACGLDAAGIPLIEVTHGDGLGGSSVNYGFPAHSDEEYLGAVIPLMKQAKVSALLLPGIGTVEHLKMAKDLGVNTIRVATHCTEADVSEQHITQSRKLGLDTVGFLMMAHMASPEKLVSQALLMQGYGANCIYVTDSAGYMLPDDVKARLSAVRAALKPETELGFHGHHNLAMGVANSIAAIEAGATRIDAAAAGLGAGAGNTPMEVFIAVCARMGIETGVDVFKIQDVAEDLVVPIMDHVIRIDRDSLTLGYAGVYSSFLLFAKRASAKYGVPARDILVELGRRGMVGGQEDMIEDTAMTMARERGLTLTAA test_WT_idx004083 test +2-oxoglutarate N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSESTPEVSSSYPPPAHFAEHANARAELYREAEEDRLAFWAKQANRLSWTTPFTEVLDWSGAPFAKWFVGGELNVAYNCVDRHVEAGHGDRVAIHWEGEPVGDRRTLTYSDLLAEVSKAANALTDLGLVAGDRVAIYLPLIPEAVIAMLACARLGIMHSVVFGGFTAAALQARIVDAQAKLLITADGQFRRGKPSPLKAAADEALAAIPDCSVEHVLVVRRTGIEMAWSEGRDLWWHHVVGSASPAHTPEPFDSEHPLFLLYTSGTTGKPKGIMHTSGGYLTQCCYTMRTIFDVKPDSDVFWCTADIGWVTGHTYGVYGPLCNGVTEVLYEGTPDTPDRHRHFQIIEKYGVTIYYTAPTLIRMFMKWGREIPDSHDLSSLRLLGSVGEPINPEAWRWYRDVIGGGRTPLVDTWWQTETGSAMISPLPGIAAAKPGSAMTPLPGISAKIVDDHGDPLPPHTEGAQHVTGYLVLDQPWPSMLRGIWGDPARYWHSYWSKFSDKGYYFAGDGARIDPDGAIWVLGRIDDVMNVSGHRISTAEVESALVAHSGVAEAAVVGVTDETTTQAICAFVVLRANYAPHDRTAEELRTEVARVISPIARPRDVHVVPELPKTRSGKIMRRLLRDVAENRELGDTSTLLDPTVFDAIRAAK test_WT_idx002182 test +gtp Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MMSNDRKVTEIENSPVTEVRPEEHAWYPDDSALAAPPAATPAAISDQLPSDRYLNRELSWLDFNARVLALAADKSMPLLERAKFLAIFASNLDEFYMVRVAGLKRRDEMGLSVRSADGLTPREQLGRIGEQTQQLASRHARVFLDSVLPALGEEGIYIVTWADLDQAERDRLSTYFNEQVFPVLTPLAVDPAHPFPFVSGLSLNLAVTVRQPEDGTQHFARVKVPDNVDRFVELAAREASEEAAGTEGRTALRFLPMEELIAAFLPVLFPGMEIVEHHAFRITRNADFEVEEDRDEDLLQALERELARRRFGSPVRLEIADDMTESMLELLLRELDVHPGDVIEVPGLLDLSSLWQIYAVDRPTLKDRTFVPATHPAFAERETPKSIFATLREGDVLVHHPYDSFSTSVQRFIEQAAADPNVLAIKQTLYRTSGDSPIVRALIDAAEAGKQVVALVEIKARFDEQANIAWARALEQAGVHVAYGLVGLKTHCKTALVVRREGPTIRRYCHVGTGNYNSKTARLAEDVGLLTAAPDIGADLTDLFNSLTGYSRKLSYRNLLVAPHGIRAGIIDRVEREVAAHRAEGAHNGKGRIRLKMNALVDEQVIDALYRASRAGVRIEVVVRGICALRPGAQGISENIIVRSILGRFLEHSRILHFRAIDEFWIGSADMMHRNLDRRVEVMAQVKNPRLTAQLDELFESALDPCTRCWELGPDGQWTASPQEGHSVRDHQESLMERHRSP test_MD_idx006353 test +5-methoxy-dl-tryptophan CC1(C)S[C@H]([C@H](N=C(O)Cc2ccccc2)C(=O)O)N[C@H]1C(=O)O MKNRNRMIVNCVTASLMYYWSLPALAEQSSSEIKIVRDEYGMPHIYANDTWHLFYGYGYVVAQDRLFQMEMARRSTQGTVAEVLGKDFVKFDKDIRRNYWPDAIRAQIAALSPEDMSILQGYADGMNAWIDKVNTNPETLLPKQFNTFGFTPKRWEPFDVAMIFVGTMANRFSDSTSEIDNLALLTALKDKYGVSQGMAVFNQLKWLVNPSAPTTIAVQESNYPLKFNQQNSQTAALLPRYDLPAPMLDRPAKGADGALLALTAGKNRETIAAQFAQGGANGLAGYPTTSNMWVIGKSKAQDAKAIMVNGPQFGWYAPAYTYGIGLHGAGYDVTGNTPFAYPGLVFGHNGVISWGSTAGFGDDVDIFAERLSAEKPGYYLHNGKWVKMLSREETITVKNGQAETFTVWRTVHGNILQTDQTTQTAYAKSRAWDGKEVASLLAWTHQMKAKNWQEWTQQAAKQALTINWYYADVNGNIGYVHTGAYPDRQSGHDPRLPVPGTGKWDWKGLLPFEMNPKVYNPQSGYIANWNNSPQKDYPASDLFAFLWGGADRVTEIDRLLEQKPRLTADQAWDVIRQTSRQDLNLRLFLPTLQAATSGLTQSDPRRQLVETLTRWDGINLLNDDGKTWQQPGSAILNVWLTSMLKRTVVAAVPMPFDKWYSASGYETTQDGPTGSLNISVGAKILYEAVQGDKSPIPQAVDLFAGKPQQEVVLAALEDTWETLSKRYGNNVSNWKTPAMALTFRANNFFGVPQAAAEETRHQAEYQNRGTENDMIVFSPTTSDRPVLAWDVVAPGQSGFIAPDGTVDKHYEDQLKMYENFGRKSLWLTKQDVEAHKESQEVLHVQR test_WT_idx003444 test +ethanol O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O MLRIAKEALTFDDVLLVPAHSTVLPNTADLSTQLTKTIRLNIPMLSAAMDTVTAARLAIALAQEGGIGFIHKNMSIERQAEEVRRVKKHESGVVTDPQTVLPTTTLREVKELTERNGFAGYPVVTEENELVGIITGRDVRFVTDLNQPVSVYMTPKERLVTVREGEAREVVLAKMHEKRVEKALVVDDEFHLIGMITVKDFQKAERKPNACKDEQGRLRVGAAVGAGAGNEERVDALVAAGVDVLLIDSSHGHSEGVLQRIRETRAKYPDLQIIGGNVATAAGARALAEAGCSAVKVGIGPGSICTTRIVTGVGVPQITAVADAVEALEGTGIPVIADGGIRFSGDIAKAIAAGASAVMVGSMLAGTEESPGEIELYQGRSYKSYRGMGSLGAMSKGSSDRYFQSDNAADKLVPEGIEGRVAYKGRLKEIIHQQMGGLRSCMGLTGCGTIDELRTKAEFVRISGAGIQESHVHDVTITKESPNYRLGS test_MD_idx000079 test +udp-alpha-d-glucose COc1cc(/C=C/C(=O)O)cc(OC)c1O MGSLPEQFVFRSRLPDIAIPDHLPLHDYVFERLADRRDRACLIDGATGETLSFGDVDALSRRVAAGLSSIGVCHGSTVMLLLPNSVEFAVAFLASSRLGAVTTTANPLHTPPEIAKQVAASGATVVVTEPAFVAKVSGLAGVTVVATGGGAERCASFAGLAAADGSALPEVAIDVANDAVALPYSSGTTGLPKGVMLSHRGLVTSVAQLVDGENPNLHLREDDVVLCVLPMFHVYSLHSILLCGMRAGAAIVVMKRFDTVKMLQLVERHGVTIAPLVPPIVVEMAKSDALDRHDLSSIRMVISGAAPMGKELQDIVHAKLPNAVLGQGYGMTEAGPVLSMCMAFAKEPTPVKSGACGTVVRNAELKIVDPDTGLSLPRNQPGEICIRGKQIMKGYLNNPEATEKTIDKDGWLHTGDIGFVDDDDEIFIVDRLKELIKYKGFQVAPAELEAMLIAHAAVADAAVVPMKDDSCGEIPVAFVVARDGSGITDDEIKQYVAKQVVFYKRLHKIFFVDAIPKAPSGKILRKDLRAKLAAGIPAC test_WT_idx013892 test +1-(2-carboxyphenylamino)-1-deoxy-d-ribulose 5-phosphate O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MASIEKVANCIRCLAADIVQGGKSGHPGTPMGMAPMSAVLWTEVMKYNSQDPDWVDRDRFVMSNGHGCALQYALLHMAGYNLTMDDLKGFRQDGSRTPGHPERFVTPGVEVTTGPLGQGIANAVGLAIAEAHLAATFNRPGYNIVDHYTYVYCGDGCLMEGVCQEALSLAGHLALEKLIVIYDSNYISIDGSTSLSFTEQCHQKYVAMGFHVIEVKNGDTDYEGLRKALAEAKATKGKPKMIVQTTTIGFGSSKQGTEKVHGAPLGEEDIANIKAKFGRDPQKKYDVDDDVRAVFRMHIDKCSAEQKAWEELLAKYTAAFPAEGAAFVAQMRGELPSGWEAKLPTNSSAIATRKASENCLAVLFPAIPALMGGSADLTPSNLTRPASANLVDFSSSSKEGRYIRFGVREHAMCAILNGLDAHDGIIPFGGTFLNFIGYALGAVRLAAISHHRVIYVATHDSIGVGEDGPTHQPVELVAALRAMPNLQVIRPSDQTETSGAWAVALSSIHTPTVLCLSRQNTEPQSGSSIEGVRHGAYSVVDVPDLQLVIVASGSEVSLAVDAAKALSGELRVRVVSMPCQELFDAQPDTYRQAVLPAGVPVVSVEAYVSFGWEKYSHAHVGMSGFGASAPAGVLYKKFGITVEEVVRTGRELAKRFPDGTAPLKNSSFSKM test_WT_idx008173 test +udp-galactose O=C(/C=C/c1ccc(O)cc1)c1ccccc1O MATISAVQVEFLEFPAVVTSPASGKTYFLGGAGERGLTIEGKFIKFTGIGVYLEDKAVPSLAAKWKGKTSEELVHTLHFYRDIISGPFEKLIRGSKILPLAGAEYSKKVMENCVAHMKSVGTYGDAEAAAIEKFAEAFKNVNFAPGASVFYRQSPDGILGLSFSEDATIPEKEAAVIENKAVSAAVLETMIGEHAVSPDLKRSLASRLPAVLSHGIIV test_WT_idx013760 test +isocitrate O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO MSQPIFNDKQFQEALSRQWQRYGLNSAAEMTPRQWWLAVSEALAEMLRAQPFAKPVANQRHVNYISMEFLIGRLTGNNLLNLGWYQDVQDSLKAYDINLTDLLEEEIDPALGNGGLGRLAACFLDSMATVGQSATGYGLNYQYGLFRQSFVDGKQVEAPDDWHRSNYPWFRHNEALDVQVGIGGKVTKDGRWEPEFTITGQAWDLPVVGYRNGVAQPLRLWQATHAHPFDLTKFNDGDFLRAEQQGINAEKLTKVLYPNDNHTAGKKLRLMQQYFQCACSVADILRRHHLAGRKLHELADYEVIQLNDTHPTIAIPELLRVLIDEHQMSWDDAWAITSKTFAYTNHTLMPEALERWDVKLVKGLLPRHMQIINEINTRFKTLVEKTWPGDEKVWAKLAVVHDKQVHMANLCVVGGFAVNGVAALHSDLVVKDLFPEYHQLWPNKFHNVTNGITPRRWIKQCNPALAALLDKSLQKEWANDLDQLINLEKFADDAKFRQQYREIKQANKVRLAEFVKVRTGIEINPQAIFDIQIKRLHEYKRQHLNLLHILALYKEIRENPQADRVPRVFLFGAKAAPGYYLAKNIIFAINKVADVINNDPLVGDKLKVVFLPDYCVSAAEKLIPAADISEQISTAGKEASGTGNMKLALNGALTVGTLDGANVEIAEKVGEENIFIFGHTVEQVKAILAKGYDPVKWRKKDKVLDAVLKELESGKYSDGDKHAFDQMLHSIGKQGGDPYLVMADFAAYVEAQKQVDVLYRDQEAWTRAAILNTARCGMFSSDRSIRDYQARIWQAKR test_WT_idx002242 test +nitrocefin CCOC(=O)c1cccnc1 MKKKALLNIDYTIDFVAEDGALTTGKPGQAIESKIVQITKAFADQGDYVVFAIDAHQPDDEYHPEQQLFPPHNIVGTKGRQLFGELETLYQRIKEKENVYYFDKTRYSAFAGTDLELKLRERGIEEVHLVGVCTDICVLHTAVDAYNKGFRIVIHQDAVASFNQVGHEWALGHFEQSIGAEVR test_MD_idx007298 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MRGLLVGRMQPFHRGHLQVIKSILEEVDELIICIGSAQLSHSIRDPFTAGERVMMLTKALSENGIPASRYYIIPVQDIECNALWVGHIKMLTPPFDRVYSGNPLVQRLFSEDGYEVTAPPLFYRDRYSGTEVRRRMLDDGDWRSLLPESVVEVIDEINGVERIKHLAKKEVSELGGIS test_WT_idx002800 test +2,4-dimethylbenzaldehyde CCCCCCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MQLVDRVRGAVTGMSRRLVVGAVGAALVSGLVGAVGGTATAGAFSRPGLPVEYLQVPSPSMGRDIKVQFQSGGANSPALYLLDGLRAQDDFSGWDINTPAFEWYDQSGLSVVMPVGGQSSFYSDWYQPACGKAGCQTYKWETFLTSELPGWLQANRHVKPTGSAVVGLSMAASSALTLAIYHPQQFVYAGAMSGLLDPSQAMGPTLIGLAMGDAGGYKASDMWGPKEDPAWQRNDPLLNVGKLIANNTRVWVYCGNGKPSDLGGNNLPAKFLEGFVRTSNIKFQDAYNAGGGHNGVFDFPDSGTHSWEYWGAQLNAMKPDLQRALGATPNTGPAPQGA test_WT_idx008283 test +atp Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MEKFVLSLDEGTTSARAIIFDRESNIHGIGQYEFPQHYPRPGWVEHNPEEIWDAQLRAIKDAIQSARIEPNQIAAIGVTNQRETTLVWDKDGKPLYNAIVWQCRRTAEMVEEIKREYGTMIKEKTGLVPDAYFSASKLKWLLDNVPGLREKAEKGEVMFGTVDTFLIYRLTGEHVTDYSNASRTMLFNIKKLDWDDELLELFDIPESVLPEVRESSEVYGYTKKELLGAEIPVSGDAGDQQAALFGQAAFEAGMVKATYGTGSFILVNTDEMVLYSDNLLTTIAWGLNGRVSYALEGSIFVTGAAVQWLRDGIKIIKHASETEELATKLESNEGVYFVPAFVGLGAPYWDQFARGIIIGITRGTGREHLARATLEAIAYLTRDVVDEMEKLVQIKELRVDGGATANDFLMQFQADILNRKVIRPVVKETTALGAAYLAGLAVDYWADTREIAELWKAERIFEPKMDEKTRERLYKGWKEAVKRAMGWAKVVDSAKSN test_MD_idx006083 test +p-nitrobenzaldehyde N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1O MLNNAMSVVILAAAKGTRMYSDLPKVLHTLAGKAMVQHVIDAANELGAAHVHLVYGHGGDLLKQALKDDNLNWVLQAEQLGTGHAMQQAAPFFADDEDILMLYGDVPLISVETLQRLRDAKPQGGIGLLTVKLDDPTGYGRITRENGKVTGIVEHKDATDEQRQIQEINTGILIANGADMKRWLAKLTNNNAQGEYYITDIIALAYQEGREIVAVHPQRLSEVEGVNNRLQLSRLERVYQSEQAEKLLLAGVMLRDPARFDLRGTLTHGRDVEIDTNVIIEGNVTLGHRVKIGTGCVIKNSVIGDDCEISPYTVVEDANLAAACTIGPFARLRPGAELLEGAHVGNFVEMKKARLGKGSKAGHLTYLGDAEIGDNVNIGAGTITCNYDGANKFKTIIGDDVFVGSDTQLVAPVTVGKGATIAAGTTVTRNVGENALAISRVPQTQKEGWRRPVKKK test_MD_idx001022 test +d-altronate N=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)C2(F)F)c(O)n1 MAEAASCARKGTKYAEGTQPFTVLIEGNIGSGKTTYLNHFEKYKNDICLLTEPVEKWRNVNGVNLLELMYKDPKKWAMPFQSYVTLTMLQSHTAPTNKKLKIMERSIFSARYCFVENMRRNGSLEQGMYNTLEEWYKFIEESIHVQADLIIYLRTSPEVAYERIRQRARSEESCVPLKYLQELHELHEDWLIHQRRPQSCKVLVLDADLNLENIGTEYQRSESSIFDAISSNQQPSPVLVSPSKRQRVAR test_WT_idx009534 test +nadph O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MRFLIMAAIRWVVLAYIVVIGCATIARGDEQPLSRIAIERATVAAVDSASVKAQPTVLGLKGQSSDWVVVEFSHPKPSNDDWIGVFSPSGFSSEICQPEYYGDLPPYLCTSPIKFQYANFNNADYNRSGKGLLRLQLINQREDFSFALFSGGLSAPKLIAISNKVSFQNPKAPVYPRLAQGKSWNEMTVTWTSGYSIKEAIPFVEWGHKGGNQMLSPAGTLTFSRNSMCGSPARTVGWRDPGYIHTSFLKELWPDSLYTYRLGHRLLDGTHIWSKSYSFRASPYPGQDSVQRVVIFGDMGKAEIDGSDEYGNYEQASLYTTNQLIKELDSIDMVIHIGDLSYANGYLSQWDQFTQQIEPIASTVPYMIGSGNHERDWPGSGSFYGHNDSGGECGVPTQTMFYVPAENRAKLWYSTDYGMFRFCIADTEQDWRPGTEQYKFIEQCLSSVDRSKQPWLIFLAHRVLGYSSASWYEIMMGSYGEPMGRDGLEELWQKYKVDLAVFGHIHSYERTCPIYQNRCVQDGSNLYTGQFNATTHVIVGGGGAMLSPFRATVPYWSFFRDYDFGFSKLTALNHSTLLFEYKKSRDGKVYDHFTISRDYRDIMACSIDNCPRTTLAV test_WT_idx012471 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MTKIALIGSGQIGAIVGELCLLENLGDLILYDVVPGIPQGKALDLKHFSTILGVNRNILGTNQIEDIKDADIIVITAGVQRKEGMTREDLIGVNGKIMKSVAESVKLHCSKAFVICVSNPLDIMVNVFHKFSNLPHEKICGMAGILDTSRYCSLIADKLKVSAEDVNAVILGGHGDLMVPLQAYTSVNGVPLSEFVKKNMISQNEIQEIIQKTRNMGAEIIKLAKASAAFAPAAAITKMIKSYLYNENNLFTCAVYLNGHYNCSNLFVGSTAKINNKGAHPVEFPLTKEEQDLYTESIASVQSNTQKAFDLIK test_MD_idx002954 test +ammonium sulfate N=C(O)CC[C@H](N)C(=O)O MSTKYIFVTGGGTSSMGKGIVAASLGRLLKNRGLKVTVQKFDPYLNIDPGTMSPYQHGEVFVTDDGAETDLDLGHYERFIDINLNKYSNVTSGKVYSEILRKERKGEYLGATVQMVPHVTNMLKEKIKRAATTTDADIIITEVGGTVGDMESLPFIEALRQMKAEVGADNVMYIHTVPILHLRAAGELKTKIAQNATKTLREYGIQANMLVLRSEVPITTEMRDKIAMFCDVAPEAVIQSLDVEHLYQIPLNLQAQNMDQIVCDHLKLDAPKADMTEWSAMVDHVMNLKKKVKIALVGKYVELPDAYISVTEALKHAGYSSDAEVDINWVNANDVTDENVAELVGDAAGIIVPGGFGHMGTEGKIAAIKYARENDVPMLGICLGMQLTAVEFARNVLGLEGAHSFELDPETKYPVIDIMRDQVDVEDMGGTLRLGLYPAKLKNGSRAKAAYNDAEVVQRRHRHRYEFNNKFREDFEKAGFVFSGVSPDNRLVEIVELSDKKFFVACQYHPELQSRPNRPEELYTEFIRVAVENSK test_MD_idx002473 test +d-glyceraldehyde 3-phosphate O=c1nc(O)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O MQNYSGEVGLQYHLQIRPGDVGRYVIMPGDPKRCAKIAEHFDNAVLVADSREYVTYTGTLNGEKVSVTSTGIGGPSASIAMEELKLCGADTFIRVGTCGGIELDVKGGDIVIATGAIRMEGTSKEYAPIEFPAVADLEVTNALVNAAKKLGYTSHAGVVQCKDAFYGQHEPERMPVSYELLNKWEAWKRLGTKASEMESAALFVAASHLGVRCGSDFLVVGNQERNALGMDNPMAHDTEAAIQVAVEALRTLIENDKSQ test_WT_idx008959 test +d-ribulose N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MLPKLVITHRVHDEILQLLAPHCELMTNQTDSTLTREEILRRCRDAQAMMAFMPDRVDADFLQACPELRVVGCALKGFDNFDVDACTARGVWLTFVPDLLTVPTAELAIGLAVGLGRHLRAADAFVRSGEFQGWQPQFYGTGLDNATVGILGMGAIGLAMADRLQGWGATLQYHARKALDTQTEQRLGLRQVACSELFASSDFILLALPLNADTQHLVNAELLALVRPGALLVNPCRGSVVDEAAVLAALERGQLGGYAADVFEMEDWARADRPRLIDPALLAHPNTLFTPHIGSAVRAVRLEIERCAAQNIIQVLAGARPINAANRLPKAEPAAC test_MD_idx000653 test +cyclohexanol CCO MSTAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICHTDDHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQNLSINPMLLLTGRTWKGAVYGGFKSKEGIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTVLTF test_WT_idx000062 test +apigenin NC[C@H](N)C(=O)O MSVFSLKIDIADNKFFNGETSPLFSQSQAKLARQFHQKIAGYRPTPLCALDDLANLFGVKKILVKDESKRFGLNAFKMLGGAYAIAQLLCEKYHLDIETLSFEHLKNAIGEKMTFATTTDGNHGRGVAWAAQQLGQNAVIYMPKGSAQERVDAILNLGAECIVTDMNYDDTVRLTMQHAQQHGWEVVQDTAWEGYTKIPTWIMQGYATLADEAVEQMREMGVTPTHVLLQAGVGAMAGGVLGYLVDVYSPQNLHSIIVEPDKADCIYRSGVKGDIVNVGGDMATIMAGLACGEPNPLGWEILRNCATQFISCQDSVAALGMRVLGNPYGNDPRIISGESGAVGLGVLAAVHYHPQRQSLMEKLALNKDAVVLVISTEGDTDVKHYREVVWEGKHAVAP test_WT_idx013188 test +benzo[a]pyrene-7,8-diol CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@H]12)c1ccco1 MMRKSVRRAMLMTTACVSLLLASVPLCAQANDVQQKLAALEKSSGGRLGVALINTADNTQTLYRADERFAMCSTSKVMAVAAVLKQSETQKGLLSQRVEIKPSDLINYNPIAEKHVNGTMTFGELSAAALQYSDNTAMNKLIAHLGGPDKVTAFARTIGDDTFRLDRTEPTLNTAIPGDPRDTTTPLAMAQALRNLTLGNALGDTQRAQLVMWLKGNTTGAASIQAGLPTSWVVGDKTGSGGYGTTNDIAVIWPEGRAPLVLVTYFTQSEPKAESRRDVLAAAARIVTDGY test_WT_idx003583 test +ampicillin O[C@@H]1C(c2ccccc2)=CC=C[C@@H]1O MKLTGEVALITGGASGLGRALVDRFVAEGARVAVLDKSAERLRELEVAHGGNAVGVVGDVRSLQDQKRAAERCLAAFGKIDTLIPNAGIWDYSTALADLPEDKIDAAFDDIFHVNVKGYIHAVKACLPALVSSRGSVVFTISNAGFYPNGGGPLYTATKHAVVGLVRQMAFELAPHVRVNGVAPGGMNTDLRGPSSLGLSEQSISSVPLADMLKSVLPIGRMPALEEYTGAYVFFATRGDSLPATGALLNYDGGMGVRGFLTAAGGADLPEKLNINREGQE test_WT_idx007387 test +ump CCc1cc(C(=N)S)ccn1 MAKKVAVIGAGVSGLISLKCCVDEGLEPTCFERTEDIGGVWRFKENVEDGRASIYQSVVTNTSKEMSCFSDFPMPEDFPNFLHNSKLLEYFRIFAKKFDLLKYIQFQTTVLSVRKCPDFSSSGQWKVVTQSNGKEQSAVFDAVMVCSGHHILPHIPLKSFPGMERFKGQYFHSRQYKHPDGFEGKRILVIGMGNSGSDIAVELSKNAAQVFISTRHGTWVMSRISEDGYPWDSVFHTRFRSMLRNVLPRTAVKWMIEQQMNRWFNHENYGLEPQNKYIMKEPVLNDDVPSRLLCGAIKVKSTVKELTETSAIFEDGTVEENIDVIIFATGYSFSFPFLEDSLVKVENNMVSLYKYIFPAHLDKSTLACIGLIQPLGSIFPTAELQARWVTRVFKGLCSLPSERTMMMDIIKRNEKRIDLFGESQSQTLQTNYVDYLDELALEIGAKPDFCSLLFKDPKLAVRLYFGPCNSYQYRLVGPGQWEGARNAIFTQKQRILKPLKTRALKDSSNFSVSFLLKILGLLAVVVAFFCQLQWS test_WT_idx006795 test +all-trans-retinal O=O MDSFPVINMEKLEGQERAATMKLINDACENWGFFELVNHSIPVELMDEVERLTKEHYKKCMEQRFKELMASKVEGAVVDANDMDWESTFFIRHLPVSNLSEIPDLTDEHRKVMKEFAEKLEKLAEQVLDLLCENLGLEKGYLKMAFAGTTTGLPTFGTKVSNYPPCPRPELFKGLRAHTDAGGLILLFQDDRVAGLQLLKDGEWVDVPPMNHSIVINLGDQVEVITNGKYKSVMHRVVAQTDGNRMSLASFYNPGSDAVIFPAPALVEKEAEEKKEVYPKFVFEDYMNLYAGLKFQAKEPRFEVMKMKAVETANLSPITT test_WT_idx001432 test +atp N=c1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2[nH]1 MATPPKRSCPSFSASSEGTRIKKISIEGNIAAGKSTFVNILKQLCEDWEVVPEPVARWCNVQSTQDEFEELTMSQKNGGNVLQMMYEKPERWSFTFQTYACLSMIRAQLASLNGKLKDAEKPVLFFERSVYSNRYIFASNLYESECMNETEWTIYQDWHDWMNNQFGQSLELDGIIYLQATPETCLHRIYLRGRNEEQGIPLEYLEKLHYKHESWLLHRTLKTNFDYLQEVPILTLDVNEDFKDKYESLVEKVKEFLSTL test_MD_idx006224 test +hydroxyacetone O=C(O)Cc1ccc(O)c(O)c1 MSNEIPKPVAPAPDILRCAYAELVVTDLAKSRNFYVDVLGLHVSYEDENQIYLRSFEEFIHHNLVLTKGPVAALKAMAFRVRTPEDVDKAEAYYQELGCRTERRKDGFVKGIGDALRVEDPLGFPYEFFFETTHVERLHMRYDLYSAGELVRLDHFNQVTPDVPRGRKYLEDLGFRVTEDIQDDEGTTYAAWMHRKGTVFDTALTGGNGPRLHHVAFSTHEKHNIIQICDKMGALRISDRIERGPGRHGVSNAFYLYILDPDNHRIEIYTQDYYTGDPDNPTITWNVHDNQRRDWWGNPVVPSWYTEASKVLDLDGNVQEIIERTDDSELEVTIGADGFSFTRAGDEDGSYHGQASKGFKLGNQL test_MD_idx003546 test +5,10-dihydrophenazine 1-carboxylate N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MGKRMVVVGGVAGGASAAAKAKRENPELEVVVYEKSGWVSYGACGLPYVLSGEIPRLERLVARTPEEFRKQGVLVHTRHEVVDVDYELRTLTVHDHAEGRTFQDRFDHLVLATGARPSLPPIPGTEQEGVYTLRTMEDGERLLKALPQARRAAILGAGYIGLEAAEAFRKRGLQVTLLEAKDRPLPHWDPEVGALLKEELERHGVEVWTGVKVEAFRGMGRVEAVETSEGVVPADLVLLATGIRPNTELAQAMGVALGPTGAIATDERMRTNLEGVYAAGDVAESFHRVLKRPYWLPLGDVANKHGRTAGSVIAGREARFLGVVGTAIFKAFDLAVATTGLSLEGALKEGFWAKKVFIQSRDGAHYYPGSGPLWVELVYEEGTGRLLGGAVVARGHGALRIDVLAALLHREGSVEDLLALDLAYAPPFSPVWDPLLIAAQQAR test_WT_idx014149 test +inosine CCC(=O)C(=O)O MTKVETRLEILDVTLRDGEQTRGVSFSTSEKLNIAKFLLQKLNVDRVEIASARVSKGELETVQKIMEWAATEQLTERIEILGFVDGNKTVDWIKDSGAKVLNLLTKGSLHHLEKQLGKTPKEFFTDVSFVIEYAIKSGLKINVVLEDWSNGFRNSPDYVKSLVEHLSKEHIERIFLPDTLGVLSPEETFQGVDSLIQKYPDIHFEFHGHNDYDLSVANSLQAIRAGVKGLHASINGLGERAGNTPLEALVTTIHDKSNSKTNINEIAITEASRLVEVFSGKRISANRPIVGEDVFTQTAGVHADGDKKGNLYANPILPERFGRKRSYALGKLAGKASISENVKQLGMVLSEVVLQKVLERVIELGDQNKLVTPEDLPFIIADVSGRTGEKVLTIKSCNIHSGIGIRPHAQIELEYQGKIHKEISEGDGGYDAFMNALTKITNRLGISIPKLIDYEVRIPPGGKTDALVETRITWNKSLDLEEDQTFKTMGVHPDQTVAAVHATEKMLNQILQPWQI test_MD_idx005233 test +2-o-(alpha-d-glucopyranosyl)-d-glycerate N[C@@H](CC(=O)O)C(=O)O MKKIGIIGGTSPESTLYYYRKYIEISREKFEPYFFPELIIYSINFKDFKDNPNGWEGRKRILINAAKALEKAGAEVIGISANTPHIVFPEVKNEINAEMVSIIDAVAEEAKRRNLKRLLLLGTKTTMTMPFYKNALEEKGFEVIVPGEEEIEEINRIIFEELMFENFRSKGWLIELIERYAKGKNIEGVIFGCTELPLAIKPGDVSVEVLDSAEIHMRALINAAL test_WT_idx013384 test +menadiol CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MTLLRTPLPVPHGFTTREGGVSEGPFRSLNLSAATGDDPERVAENQRRVLAAFGHPPVAGLRQVHGTEVHPVEGPGLWEGDGLLTRTPGLLLRVGVADCYPLLLYHPKGAVGALHAGWRGVVGGILPKALERLEAVYRLDPTEVHLAIGPGIGGACYQVGEEVVARFAEAGLFTFREDPAAPGKYLLDLEKALLLQARRAGLREERIYRVGLCTHCAPNLFSHRRDRGRTGRMWGLVMLPPR test_WT_idx001044 test +kojibiose CC(C)OP(=O)(F)OC(C)C MQTRRVVLKSAAAAGTLLGGLAGCASVAGSIGTGDRINTVRGPITISEAGFTLTHEHICGSSAGFLRAWPEFFGSRKALAEKAVRGLRRARAAGVRTIVDVSTFDIGRDVSLLAEVSRAADVHIVAATGLWYDPPLSMRLRSVEELTQFFLREIQYGIEDTGIRAGIIKVATTGKATPFQELVLKAAARASLATGVPVTTHTAASQRDGEQQAAIFESEGLSPSRVCIGHSDDTDDLSYLTALAARGYLIGLDHIPHSAIGLEDNASASALLGIRSWQTRALLIKALIDQGYMKQILVSNDWLFGFSSYVTNIMDVMDRVNPDGMAFIPLRVIPFLREKGVPQETLAGITVTNPARFLSPTLRAS test_MD_idx006892 test +nh4+ Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1 MKEAGILFEELVSIMEKLRSPEGCEWDRKQTHESLKPYLIEECYELIEAIDEKNDDMMKEELGDVLLQVVFHAQIARERGAFTIEDVIRTLNEKLIRRHPHVFGDSPGYSYKQWEDIKAQEKGKKKSSRIGEINPLVPALSMARRIQENASQVGFDWKDPEGVYEKIEEELKELKEAKDPRELEEEFGDLLFSIVNLSRFLNVDPESALRKATRKFVERFKKMEELIEKDGLVLEELPIEKLDEYWEKAKGGDET test_WT_idx012481 test +1-methylpyrazole C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MNEKNIKHSQNFITSKHNIDKIMTNIRLNEHDNIFEIGSGKGHFTLELVQRCNFVTAIEIDHKLCKTTENKLVDHDNFQVLNKDILQFKFPKNQSYKIFGNIPYNISTDIIRKIVFDSIADEIYLIVEYGFAKRLLNTKRSLALFLMAEVDISILSMVPREYFHPKPKVNSSLIRLNRKKSRISHKDKQKYNYFVMKWVNKEYAKIFTKNQFNNSLKHAGIDDLNNISFEQFLSLFNSYKLFNK test_MD_idx004869 test +2-acetolactate N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MTKPIVFSGAQPSGELTIGNYMGALRQWVNMQDDYHCIYCIVDQHAITVRQDAQKLRKATLDTLALYLACGIDPEKSTIFVQSHVPEHAQFGWALNCYTYFGELSRMTQFKDKSARYAENINAGLFDYPVLMAADILLYQTNLVPVGEDQKQHLELSRDIAQRFNALYGEIFKVPEPFIPKSGARVMSLLEPTKKMSKSDDNRNNVIGLLEDPKSVVKKIKRAVTDSDEPPVVRYDVQNKAGVSNLLDILSAVTGQSIPELEKQFEGKMYGHLKGEVADAVSGMLTELQERYHRFRNDEAFLQQVMKDGAEKASAHASRTLKAVYEAIGFVAKP test_MD_idx002423 test +nadph Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O1 MSLSNKLTLDKLDVKGKRVVMRVDFNVPMKNNQITNNQRIKAAVPSIKFCLDNGAKSVVLMSHLGRPDGVPMPDKYSLEPVAVELKSLLGKDVLFLKDCVGPEVEKACANPAAGSVILLENLRFHVEEEGKGKDASGNKVKAEPAKIEAFRASLSKLGDVYVNDAFGTAHRAHSSMVGVNLPQKAGGFLMKKELNYFAKALESPERPFLAILGGAKVADAIQLINNMLDKVNEMIIGGGMAFTFLKVLNNMEIGTSLFDEEGAKIVKDLMSKAEKNGVKITLPVDFVTADKFDENAKTGQATVASGIPAGWMGLDCGPESSKKYAEAVTRAKQIVWNGPVGVFEWEAFARGTKALMDEVVKATSRGCITIIGGGDTATCCAKWNTEDKVSHVSTGGGASLELLEGKVLPGVDALSNI test_MD_idx001469 test +ampicillin COC1=CC(=O)C=CC1=O MPKVAIIIYSMYGHIAKLAEAEKAGIEEAGGSATIYQIPETLPEEVLAKMHAPPKPEYPVITPEKLPEFDAFVFGIPTRYGNFPGQWKAFWDATGGLWAQGALAGKYASVFVSTGTPGGGQESTVLNSISTLTHHGIVFVPLGYSTTFAQLANLSEVRGGSPWGAGTFAGADGSRSPSALELELATAQGKYFWNIIKKVAF test_WT_idx007855 test +valencene O=C([O-])C1=C(C[n+]2ccccc2)CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MNVIIKAVVTASTLLMVSFSSFETSAQSPLLKEQIESIVIGKKATVGVAVWGPDDLEPLLINPFEKFPMQSVFKLHLAMLVLHQVDQGKLDLNQTVIVNRAKVLQNTWAPIMKAYQGDEFSVPVQQLLQYSVSHSDNVACDLLFELVGGPAALHDYIQSMGIKETAVVANEAQMHADDQVQYQNWTSMKGAAEILKKFEQKTQLSETSQALLWKWMVETTTGPERLKGLLPAGTVVAHKTGTSGIKAGKTAATNDLGIILLPDGRPLLVAVFVKDSAESSRTNEAIIAQVAQTAYQFELKKLSALSPN test_WT_idx003685 test +2',4',6'-trihydroxydihydrochalcone CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS MSAKEEALKVIESVLKSGRTALVEYEAKQVLKAYSLPVPNEKLAKTLDEALEYAEEIGYPVAMKLMSPQILHKSDAKVVILNIKSPEELKQKWEEIHENARKYRPDAEILGVLIAPMLRPGREIIIGVTEDPQFGHAIMFGLGGIFVEVLKDVTFRIIPITEKDARKMIAEIKGYPILAGARGEEPADIDAIVDMLLKVSQLVDELRDYIKEMDLNPVFVYEKGKGAVVVDARIIAKAPEKKE test_WT_idx013904 test +l-tryptophan C=C(C)CCOP(=O)(O)OP(=O)(O)O MGLDEVSQKPHERLAAWLAEDMAAVNGLIRERMASKHAPRIPEVTAHLVEAGGKRLRPLLTLAAARLCGYEGPYHIHLAATVEFIHTATLLHDDVVDESHRRRGKPTANLLWDNKSSVLVGDYLFARSFQLMVETGSLRVMDILANASATISEGEVLQLTAAQDLRTTEDIYLQVVRGKTAALFAAATEVGGVVAGVPEAQVEALHAYGDALGIAFQIVDDLLDYGGVDAQIGKNTGDDFRERKLTLPVIKAVAQADAEERAFWQRVIEKGDQREGDLEQAHAIMSRHGAMEAARQDALRWVTVAREALGQLPEHPLREMLHDLADFVVERIA test_WT_idx009279 test +nad+ N=C(NCCCC(N)C(=O)O)NP(=O)(O)O MGPKTAPTPEIKVPIIWVLGGPGSGKGTQCEKIVAKYGFTHLSSGDLLRNEVASGSPRGKELTAIMERGELVPMEVVLDLLKEAILKCLPSSKGFLIDGYPREKEQGIMFEQKIAPVNIVLFFDASEQTLVDRLLGRAKTSGRVDDNEETIKKRLHTFNTHNDQVVQQYTAKLKKINAERGADEIFTEVQTYLDPLVK test_WT_idx009940 test +1,5-anhydro-d-fructose O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1 MRRSVYLDNTIEFLRGRVYLGAYDYTPEDTDELVFFTVEDAIFYNSFHLDFGPMNIGHLYRFAVIFHEILNDPENANKAVVFYSSASTRQRANAACMLCCYMILVQAWTPHQVLQPLAQVDPPFMPFRDAGYSNADFEITIQDVVYGVWRAKEKGLIDLHSFNLESYEKYQHVEFGDFNVLTPDFIAFASPQEDHPKGYLATKSSHLNQPFKSVLNFFANNNVQLVVRLNSHLYNKKHFEDIGIQHLDLIFEDGTCPDLSIVKNFVGAAETIIKRGGKIAVHCKAGLGRTGCLIGAHLIYTYGFTANECIGFLRFIRPGMVVGPQQHWLYLHQNDFREWKYTTRISLKPSEAIGGLYPLISLEEYRLQKKKLKDDKRVAQNNIEGELRDLTMTPPSNGHGALSARNSSQPSTANNGSNSFKSSAVPQTSPGQPRKGQNGSNTIEDINNNRNPTSHANRKVVIESNNSDDESMQDTNGTSNHYPKVSRKKNDISSASSSRMEDNEPSATNINNAADDTILRQLLPKNRRVTSGRRTTSAAGGIRKISGSIKK test_MD_idx001730 test +all-trans-retinal N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MLSTRTAAVAASASPASPWKLGGRSEGGASCDGCRTYRNTLRRRAAPAKVRALPPRRVDAVAMVSNAETETEKEQEEAAAASEELPVMPWATSVASGYTLLRDPHHNKGLAFTEEERDGHYLRGLLPPAVLSQELQIKKFMNTLRQYQTPLQRYIAMMNLQETDERLFYKLLIDNVVELLPFVYTPTVGEACQKYGSIFGRPQGLYVSLKDKGKVLEVLRNWPHRNIQVICVTDGERILGLGDLGCQGMGIPVGKLALYTALGGVDPSVCLPITIDVGTNNEFLLNDEFYIGLRQKRATGEEYDELIEEFMSAVKQFYGEKVLIQFEDFANHNAFDLLEKYSKSHLVFNDDIQGTASVVLAGLLAALKMVGGTLAEQTYLFLGAGEGGTGIAELIALEISKQTNAPIEECRKKVWLVDSKGLIVDSRKGSLQPFKKPWAHEHEPLKTLYDAVQSIKPTVLIGTSGVGRTFTKEIIEAMSSFNERPIIFSLSNPTSHSECTAEQAYTWSQGRSIFASGSPFAPVEYEGKTFVPGQSNNAYIFPGLGLGLVISGAVRVHEDMLLAASKALADQATQDNFEKGSIFPPFTSIRKISAHIAAAVAGKAYELGLATRLPPPSDLVKYAENCMYTPVYRNYR test_MD_idx000214 test +d-galactose CCOP(=O)(OCC)Oc1ccc([N+](=O)[O-])cc1 MGKLVALVLLGVGLSLVGEMFLAFRERVNASREVEPVEPENCHLIEELESGSEDIDILPSGLAFISSGLKYPGMPNFAPDEPGKIFLMDLNEQNPRAQALEISGGFDKELFNPHGISIFIDKDNTVYLYVVNHPHMKSTVEIFKFEEQQRSLVYLKTIKHELLKSVNDIVVLGPEQFYATRDHYFTNSLLSFFEMILDLRWTYVLFYSPREVKVVAKGFCSANGITVSADQKYVYVADVAAKNIHIMEKHDNWDLTQLKVIQLGTLVDNLTVDPATGDILAGCHPNPMKLLNYNPEDPPGSEVLRIQNVLSEKPRVSTVYANNGSVLQGTSVASVYHGKILIGTVFHKTLYCEL test_WT_idx010946 test +nadh N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKESIAEKDADWRKATENGFKVGTYEELIPQADLVINLTPDKVHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKGITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKREGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLEPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG test_MD_idx002988 test +d-mannitol O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](CO)O1 MATLKASFLIKTLDSDVTGDFLSDLERRGSGAVHVIMGPMFSGKSTSLLRRIKSEISDGRSVAMLKSSKDTRYAKDSVVTHDGIGFPCWALPDLMSFPEKFGLDAYNKLDVIGIDEAQFFGDLYEFCCKVADDDGKIVIVAGLDGDYLRRSFGAVLDIIPIADSVTKLTARCEVCGHKAFFTLRKNCDTRTELIGGADVYMPVCRKHYITNHIVIKASKKVLEDSDKARAESCVAATI test_WT_idx009656 test +phenylpyruvate O=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c1 MGVMGGTFDPIHYGHLVAASEVADLFDLDEVVFVPSGQPWQKGRQVSAAEHRYLMTVIATASNPRFSVSRVDIDRGGPTYTKDTLADLHALHPDSELYFTTGADALASIMSWQGWEELFELARFVGVSRPGYELRNEHITSLLGQLAKDALTLVEIPALAISSTDCRQRAEQSRPLWYLMPDGVVQYVSKCRLYCGACDAGARSTTSLAAGNGL test_WT_idx010067 test +nadph Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C MDDRLFRNAMGKFATGVTVITTELNGAVHGMTANAFMSVSLNPKLVLVSIGEKAKMLEKIQQSKKYAVNILSQDQKVLSMNFAGQLEKPVDVQFEELGGLPVIKDALAQISCQVVNEVQAGDHTLFIGEVTDIKITEQDPLLFFSGKYHQLAQNEKVETSS test_WT_idx001319 test +nadph Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MTEKLSEQLQQLGEQNLEEKADYNMRYYKYLYKKSIEEPDKFWGELAEELITWYEPWKQAFVQEEGLLTKWFVGGKLNASYNAVDRHLNSHRKYKAAIFWESEKGEKKVVTYQDLFYEVNKWANALRELGVKKGDRVTIYMPLTPEGVIAKLAVARLGAIHSVVFAGFGAQALADRIADAGAKVVITADAYYRRGKLVELKKTVDEALNILGDKSPVQKVLVYKRTGTEIPFKEGRDVYFDEVGKYKYIEPVPVEATEPLFILYTSGTTGKPKGIVHSTGGYLVGTAVMLLWSYGLSQENDVLFNTSDIGWIVGHSYITYSPLVMGRSIVIYESAPDYPYPDKWAEMIEKYRATTFGTSATAIRTLMKYGEDYVKQHDLSSLRIIVTNGEPLNYAPWKWGLEVVGGGKVFMSHQWWQTETGGPNIGYIPGVVYLPMKSGPAVGFALPGNKVTVVNEEGKETKPRERGYLVMLPPFPPMMMIGMWNDPDNERLKKTYFSKFPGIYYPGDYAMIDEDGYIWVMGRADETIKVAAHRIGAGEVESIVTSHPAVAEAAAVGIPDPVKGEAVHLFVVLKVGYKPSPQLAREIQEHVRKYMGAIVTPEVHFVDKLPKTRSGKIMRRVIKAVMMGQSAGDITTLEDEASMDEIKKAVEEFKKSLSQ test_WT_idx004607 test +dump CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O MDSSTATATTAPFIDHTDHVNLKIDNDSSESRRMGNYKPSIWNYDFLQSLAIHHNIVEEKHLKLAEKLKGQVMSMFGAPMEPLAKLELVDVVQRLGLNHQFETEIKEALFSVYKDGSNGWWFGHLHATSLRFRLLRQCGLFIPQDVFKTFQSKTDEFDMKLCDNIKGLLSLYEASFLGWKGENILDEAKAFATKYLKNAWENISQKWLAKRVKHALALPLHWRVPRIEARWFIEAYEQEENMNPTLLKLAKLDFNMVQSIHQKEIGELARWWVTTGLDKLAFARNNLLQSYMWSCAIASDPKFKLARETIVEIGSVLTVVDDAYDVYGSMDELDHYTYSVERWSCVEIDKLPNTLKLIFMSMFNKTNEVGLRVQHERGYNGIPTFIKAWVEQCKAYQKEARWYHGGHTPPLEEYSLNGLVSIGFPLLLITGYIAIAENEAALDKVHPLPDLLHYSSLLSRLINDMGTSPDEMARGDNLKSIHCYMNETGASEEVAREHIKGIIEENWKILNQCCFDQSQFQEPFITFNLNSVRGSHFFYEFGDGFGVTDSWTKVDMKSVLIDPIPLGEE test_WT_idx013170 test +reactive blue 5 N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MNPLEFHRDNFPGNGKIEVIPKVPVNRETLSLAYTPGVAEPSKAIANGADPDEYTVIPNTVAVVTDGSAILGLGDIGPVAGMPVMEGKAVLFKALAGVDAFPILINTKDVDEIVRTVELISPGFGGINLEDISAPRCFEIEERLRERLDIPVFHDDQHGTAVVTLAGLINALKLVGKKFSEIKVAISGAGAAGIAIAKILHSVGVKEIVTVDRKGIIHEGGEDLNPYRREVAEYNVHGIEGGLKEAMEGADVFIGVSAGGIVTPDMVRAMADDAIVFAMANPIPEIMPEEAKRAGARIVATGRSDFPNQINNVLGFPGIFRGALDVKAEDITPSMKLAAAEAIASVVSDDELGEDYIIPSPLHPDVFPKEARAVAEVAMKEGVAGRKVSGEWVEEHTRRLREFYSAFIEPLNEKRKTFSGRGSSP test_MD_idx003009 test +d-arabinose 5-phosphate O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MNVKGKVILSMLVVSTVIVVFWEYIHSPEGSLFWINPSRNPEVGGSSIQKGWWLPRWFNNGYHEEDGDINEEKEQRNEDESKLKLSDWFNPFKRPEVVTMTKWKAPVVWEGTYNRAVLDNYYAKQKITVGLTVFAVGRYIEHYLEEFLTSANKHFMVGHPVIFYIMVDDVSRMPLIELGPLRSFKVFKIKPEKRWQDISMMRMKTIGEHIVAHIQHEVDFLFCMDVDQVFQDKFGVETLGESVAQLEAWWYKADPNDFTYERRKESAAYIPFGEGDFYYHAAIFGGTPTQVLNITQECFKGILKDKKNDIEAQWHDESHLNKYFLLNKPTKILSPEYCWDYHIGLPADIKLVKMSWQTKEYNVVRNNV test_MD_idx005421 test +atp CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)[C@@H](O)C(O)=NCCC(O)=NCCS MLRIGLTGGIGAGKSLLSTTFSQCGGIVVDGEVLAREVVQPGTEGLASLVDAFGRDILLADGALDRQALAAKAFRDDESRGVLNGIVHPLVARRRSEIIAAVSGDAVVVEDIPLLVESGMAPLFPLVVVVHADVELRVRRLVEQRGMAEADARARIAAQASDQQRRAVADVWLDNSGSPEDLVRRARDVWNTRVQPFAHNLAQRQIARAPARLVPADPSWPDQARRIVNRLKIACGHKALRVDHIGSTAVSGFPDFLAKDVIDIQVTVESLDVADELAEPLLAAGYPRLEHITQDTEKTDARSTVGRYDHTDSAALWHKRVHASADPGRPTNVHLRVHGWPNQQFALLFVDWLAANPGAREDYLTVKCDADRRADGELARYVTAKEPWFLDAYQRAWEWADAVHWRP test_MD_idx006042 test +glycerate 3-phosphate N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAKIYTDKDVSLDVIKEKRVAVLGYGSQGRAWALNLRDSGIKVSVGLEREGNSWKQAENDGFKPLRTEEAVRNSDIIIFLLPDMIQRTVYLERVKPYLKEGMDLVFAHGFNIHYRLIEPPSNVDVYMIAPKAPGPIVREYFAKGGGVPALVATYQDHSGKALQKALAVAKAIGATRAGVIETTFKEETETDLFGEQVDLVGGVMQLMRYAFQTLVEAGYQPEVAYFETINEMKLIVDLVYEKGFSGMLTAVSDTAKYGGMTVGKMVIDESVKERMKKALDNIRSGKFAEKWVEEYGKGANTIKEGMKEVDNSTEEKVGRSLRDIILRGKPKS test_WT_idx006000 test +cu2+ CCCC(=O)Oc1ccc([N+](=O)[O-])cc1 MWLLPLVLTSLASSATWAGQPASPPVVDTAQGRVLGKYVSLEGLAQPVAVFLGVPFAKPPLGSLRFAPPQPAEPWSFVKNTTSYPPMCCQDPVVEQMTSDLFTNGKERLTLEFSEDCLYLNIYTPADLTKRGRLPVMVWIHGGGLVLGGAPMYDGVVLAAHENVVVVAIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALHWVQENIANFGGDPGSVTIFGESAGGESVSVLVLSPLAKNLFHRAISESGVALTVALVRKDMKAAAKQIAVLAGCKTTTSAVFVHCLRQKSEDELLDLTLKMKFLTLDFHGDQRESHPFLPTVVDGVLLPKMPEEILAEKDFNTVPYIVGINKQEFGWLLPTMMGFPLSEGKLDQKTATSLLWKSYPIANIPEELTPVATDKYLGGTDDPVKKKDLFLDLMGDVVFGVPSVTVARQHRDAGAPTYMYEFQYRPSFSSDKKPKTVIGDHGDEIFSVFGFPLLKGDAPEEEVSLSKTVMKFWANFARSGNPNGEGLPHWPMYDQEEGYLQIGVNTQAAKRLKGEEVAFWNDLLSKEAAKKPPKIKHAEL test_WT_idx002929 test +3-hydroxypyruvate O=C(O)C(=O)CC1(C(=O)O)C=CC(O)C=C1 MLLHFSPAKPLISPPNLRRNSPTFLISPPRSLRIRAIDAAQIFDYETQLKSEYRKSSALKIAVLGFGNFGQFLSKTLIRHGHDLITHSRSDYSDAANSIGARFFDNPHDLCEQHPDVVLLCTSILSTESVLRSFPFQRLRRSTLFVDVLSVKEFPKALFIKYLPKEFDILCTHPMFGPESGKHSWSGLPFVYDKVRIGDAASRQERCEKFLRIFENEGCKMVEMSCEKHDYYAAGSQFVTHTMGRVLEKYGVESSPINTKGYETLLDLVENTSSDSFELFYGLFMYNPNALEQLERLDMAFESVKKELFGRLHQQYRKQMFGGEVQSPKKTEQKLLNDGGVVPMNDISSSSSSSSSSS test_WT_idx001646 test +l-phenylalanine O=c1nc(O)ccn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test_WT_idx008659 test +mn2+ NCCCCN MEVISTHTNGSTITITTNGHHNNGKSDHRNGGTIHDNGNKLLLGNSNSIKPGWFSEFSALWPGEAFSVKIEKLLFQGKSDYQDVMLFESATYGKVLTLDGAIQHTENGGFPYTEMIVHLPLGSIPTPKKVLIIGGGIGFTLFEVLRYSTIEKIDIVEIDDVVVDVSRKFFPYLAANFNDPRVTLVLGDGAAFVKAAQAGYYDAIIVDSSDPIGPAKDLFERPFFEAVAKALRPGGVICTQAESIWLHMHIIKQIIANCRLVFKGSVNYAWTTVPTYPTGVIGYMLCSTEGPEVDFKNPVNPIDKDTTHVKSKLEPLKFYNTDIHKAAFILPSFARSLIES test_WT_idx008146 test +l-arabinose Nc1nc[nH]c2ncnc1-2 MSDRESRLRAIESAIRVVPNFPQKGILFRDFFGVLMNPVLTQYLLDELYYVATSEAARKCKKIDVVVGLESRGFLLGPALALRLNCAFVPIRKAGKLPGPCFSHRYTLEYGTDTVDMPKDVINAGDNILLLDDVLATGGSLEACVNLVNLSGAKVLFSLVYMELNNLSGRKRLEDLNVPVYSLFNI test_WT_idx009015 test +acetyl-coa CC1=CC(=O)C=CC1=O METTYALVTGGSRGIGRATVLRFAREGWSVVIAYKSRADLAEKTAEEARRLGSPEAYTVRVDVGDPDSVTEMSSRVGELIPHLNVLVNAAGVLQLGGIEETSISEWEETLRVNLTGVYLVTKLLLPLLRKAKWASIVNVASIAGETGNVVAGVAYSASKAGVIGLTKRLAVQLAGYGIRVNAVAPSFVETDMTRSFLDTPEKRERIASLHPLKIILKPEDVAEAILFLADPRRSRGITGHVLSINAGRRT test_WT_idx004989 test +mn2+ Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1 MKQSHFFAHLSRLKLINRWPLMRNVRTENASEHSLQVAMVAHALAAIKNRKFGGNVNAERIALLAMYHDASEVLTGDLPTPVKYFNSQIAQEYKAIEKIAQQKLVDMVPEELRDIFAPLIDEHAYSDEEKSLVKQADALCAYLKCLEELAAGNNEFLLAKTRLEATLEARRSQEMDYFMEIFVPSFHLSLDEISQDSPL test_MD_idx006851 test +n-acetyl-l-tryptophanamide CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CC(=O)O MTSMTQSLREVIKAMTKARNFERVLGKITLVSAAPGKVICEMKVEEEHTNAIGTLHGGLTATLVDNISTMALLCTERGAPGVSVDMNITYMSPAKLGEDIVITAHVLKQGKTLAFTSVDLTNKATGKLIAQGRHTKHLGN test_WT_idx003026 test +acarbose O=P(O)(O)OC[C@@H](O)[C@H]1O[C@@H](OP(=O)(O)O)[C@@H](O)[C@@H](O)[C@@H]1O MAKSVPAIFLDRDGTINVDHGYVHEIDNFEFIDGVIDAMRELKKMGFALVVVTNQSGIARGKFTEAQFETLTEWMDWSLADRDVDLDGIYYCPHHPQGSVEEFRQVCDARKPHPGMLLSARDYLHIDMAASYMVGDKLEDMQAAVAANVGTKVLVRTGKPITPEAENAADWVLNSLADLPQAIKKQQKPAQ test_MD_idx006846 test +phosphocreatine N=c1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(O)n1 MATPPKRSCPSFSASSEGTRIKKISIEGNIAAGKSTFVNILKQLCEDWEVVPEPVARWCNVQSTQDEFEELTMSQKNGGNVLQMMYEKPERWSFTFQTYACLSQIRAQLASLNGKLKDAEKPVLFFERSVYSGRYIFASNLYESECMNETEWTIYQDWHDWMNNQFGQSLELDGIIYLQATPETCLHRIYLRGRNEEQGIPLEYLEKLHYKHESWLLHRTLKTNFDYLQEVPILTLDVNEDFKDKYESLVEKVKEFLSTL test_MD_idx006189 test +l-aspartate N=C(O)CC[C@H](N)C(=O)O MARKTFTKEDIKRIAQEEDVRFIRLQFTDILGTIKNVEVPISQLDKALDNKMMFDGSSIEGFVGIEESDMYLYPDLNTWVVFPWTDGSGKVARLICDIYNPDGTPFSGDPRGILKRNLEKMQKLGFTAFNVGPEPEFFLFKKDASGRPTLELNDQGGYFDLAPVDLGENCRKEIVIELENMGFEIEASHHEVAPGQHEIDFKYADAVTTADNIQTFKLVVKTIAAKYGLHATFMPKPLFGVNGSGMHANMSLFKGDTNVFYDPNGDMELSDTARAFTAGILEHARAFTAVCNPTVNSYKRLVPGYEAPCYVAWSARNRSPLVRVPAARGLSTRIEVRSVDPAANPYLALAALLASGLDGIEKDLNAPKPIDSNIYVMDKPERVANGIDDLPATLFDALEVLRADKVVMDSLGEHIGEHFLELKEIEWDMFRMQVTEWERDQYMTLY test_MD_idx009222 test +s-adenosyl-l-methionine CC[N+](=O)[O-] MVDFKLSPSQLEARRHAQAFANTVLTKASAEYSTQKDQLSRFQATRPFYREAVRHGLIKAQVPIPLGGTMESLVHESIILEELFAVEPATSITIVATALGLMPVILCDSPSLQEKFLKPFISGEGEPLASLMHSEPNGTANWLQKGGPGLQTTARKVGNEWVISGEKLWPSNSGGWDYKGADLACVVCRVSDDPSKPQDPNVDPATQIAVLLVTRETIANNKKDAYQILGEPELAGHITTSGPHTRFTEFHVPHENLLCTPGLKAQGLVETAFAMSAALVGAMAIGTARAAFEEALVFAKSDTRGGSKHIIEHQSVADKLIDCKIRLETSRLLVWKAVTTLEDEALEWKVKLEMAMQTKIYTTDVAVECVIDAMKAVGMKSYAKDMSFPRLLNEVMCFPLFDGGNIGLRRRQMQRVMALEDYEPWAATYGSSKVDKSRL test_MD_idx004802 test +1-heptanol NCCC[C@H](N=C(O)CCC(=O)O)C(=O)O MSQPITRENFDEWMIPVYASAPFIPVRGEGSRLWDQQGKEYIDFAGGIAVNALGHAHPELREALNEQASKFWHTGNGYTNEPVLRLAKKLIDATFADRVFFCNSGAEANEAALKLARKFAHDRYGSHKSGIVAFKNAFHGRTLFTVSAGGQPAYSQDFAPLPADIRHAAYNDINSASALIDDSTCAVIVEPIQGEGGVVPASNAFLQGLRELCNRHNALLIFDEVQTGVGRTGELYAYMHYGVTPDLLTTAKALGGGFPVGALLATEECARVMTVGTHGTTYGGNPLASAVAGKVLELINTPEMLNGVKQRHDWFVERLNTINHRYGLFSEVRGLGLLIGCVLNADYAGQAKQISQEAAKAGVMVLIAGGNVVRFAPALNVSEEEVTTGLDRFAAACEHFVSRGSS test_WT_idx009493 test +nad+ CC(C)CO MDLTNKNVIFVAALGGIGLDTSRELVKRNLKNFVILDRVENPTALAELKAINPKVNITFHTYDVTVPVAESKKLLKKIFDQLKTVDILINGAGILDDHQIERTIAINFTGLVNTTTAILDFWDKRKGGPGGIIANICSVTGFNAIHQVPVYSASKAAVVSFTNSLAKLAPITGVTAYSINPGITRTPLVHTFNSWLDVEPRVAELLLSHPTQTSEQCGQNFVKAIEANKNGAIWKLDLGTLEAIEWTKHWDSHI test_WT_idx000115 test +3alpha-hydroxy-5alpha-pregnan-20-one N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSNAPKIKVSGPVVELDGDEMTRVIWKLIKDMLILPYLDIRLDYYDLGIEHRDATDDQVTIDAAYAIKKHGVGVKCATITPDEARVEEFNLKKMWLSPNGTIRNILGGTIFREPIVISNVPRLVPGWTKPIVIGRHAFGDQYRATNFKVDQPGTVTLTFTPADGSAPIVHEMVSIPEDGGVVLGMYNFKESIRDFARASFSYGLNAKWPVYLSTKNTILKAYDGMFKDEFERVYEEEFKAQFEAAGLTYEHRLIDDMVAACLKWEGGYVWACKNYDGDVQSDTVAQGYGSLGLMTSVLMTADGKTVEAEAAHGTVTRHYRQYQAGKPTSTNPIASIFAWTRGLQHRGKLDGTPEVIDFAHKLESVVIATVESGKMTKDLAILIGPEQDWLNSEEFLDAIADNLEKELAN test_WT_idx000796 test +l-tryptophan COC(=O)[C@H](Cc1c[nH]c2ccccc12)N=C(C)O MRGKKVWISLLFALALIFTMAFGSTSSAQAAGKSNGEKKYIVGFKQTMSTMSAAKKKDVISEKGGKVQKQFKYVDAASATLNEKAVKELKKDPSVAYVEEDHVAHAYAQSVPYGVSQIKAPALHSQGYTGSNVKVAVIDSGIDSSHPDLKVAGGASMVPSETNPFQDNNSHGTHVAGTVAALNNSIGVLGVAPSASLYAVKVLGADGSGQYSWIINGIEWAIANNMDVINMSLGGPSGSAALKAAVDKAVASGVVVVAAAGNEGTSGSSSTVGYPGKYPSVIAVGAVDSSNQRASFSSVGPELDVMAPGVSIQSTLPGNKYGAYNGTSMASPHVAGAAALILSKHPNWTNTQVRSSLENTTTKLGDSFYYGKGLINVQAAAQ test_WT_idx003416 test +ethanol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVALLQPFLEVTKEACDTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT test_WT_idx000250 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) [Mg+2] MPFPVTTQGSQQTQPPQKHYGITSPISLAAPKETDCLLTQKLVETLKPFGVFEEEEELQRRILILGKLNNLVKEWIREISESKNLPQSVIENVGGKIFTFGSYRLGVHTKGADIDALCVAPRHVDRSDFFTSFYDKLKLQEEVKDLRAVEEAFVPVIKLCFDGIEIDILFARLALQTIPEDLDLRDDSLLKNLDIRCIRSLNGCRVTDEILHLVPNIDNFRLTLRAIKLWAKRHNIYSNILGFLGGVSWAMLVARTCQLYPNAIASTLVHKFFLVFSKWEWPNPVLLKQPEECNLNLPVWDPRVNPSDRYHLMPIITPAYPQQNSTYNVSVSTRMVMVEEFKQGLAITDEILLSKAEWSKLFEAPNFFQKYKHYIVLLASAPTEKQRLEWVGLVESKIRILVGSLEKNEFITLAHVNPQSFPAPKENPDKEEFRTMWVIGLVFKKTENSENLSVDLTYDIQSFTDTVYRQAINSKMFEVDMKIAAMHVKRKQLHQLLPSHVLQKKKKHSTEGVKLTPLNDSSLDLSMDSDNSMSVPSPTSAMKTSPLNSSGSSQGRNSPAPAVTAASVTNIQATEVSLPQINSSESSGGTSSESIPQTATQPAISSPPKPTVSRVVSSTRLVNPPPRPSGNAAAKIPNPIVGVKRTSSPHKEESPKKTKTEEDETSEDANCLALSGHDKTETKEQLDTETSTTQSETIQTATSLLASQKTSSTDLSDIPALPANPIPVIKNSIKLRLNR test_WT_idx002816 test +atp C=C(C)CCOP(=O)(O)OP(=O)(O)O MEAKIDELINNDPVWSSQNESLISKPYNHILLKPGKNFRLNLIVQINRVMNLPKDQLAIVSQIVELLHNSSLLIDDIEDNAPLRRGQTTSHLIFGVPSTIATANAMYFRAMQLVSQLTTKEPLYHNLITIFNEELINLHRGQGLDIYWRDFLPEIIPTQEMYLNMVMNKTGGLFRLTLRLMEALSPSSHHGHSLVPFINLLGIIYQIRDDYLNLKDFQMSSEKGFAEDITEGKLSFPIVHALNFTKTKGQTEQHNEILRILLLRTSDKDIKLKLIQILEFDTNSLAYTKNFINQLVNMIKNDNENKYLPDLASHSDTATNLHDELLYIIDHLSEL test_MD_idx005689 test +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKIVLVLYDAGKHAADEEKLYGCTENKLGIANWLKDQGHELITTSDKEGETSELDKHIPDADIIITTPFHPAYITKERLDKAKNLKLVVVAGVGSDHIDLDYINQTGKKISVLEVTGSNVVSVAEHVVMTMLVLVRNFVPAHEQIINHDWEVAAIAKDAYDIEGKTIATIGAGRIGYRVLERLLPFDPKELLYYDYQALPKEAEEKVGARRVENIEELVAQADIVTVNAPLHAGTKGLINKELLSKFKKGAWLVNTARGAICVAEDVAAALESGQLRGYGGDVWFPQPAPKDHPWRDMRNKYGAGNAMTPHYSGTTLDAQTRYAEGTKNILESFFTGKFDYRPQDIILLNGEYVTKAYGKHDKK test_MD_idx003910 test +1-chloro-2,4-dinitrobenzene C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 MDPKHQRVTLNDGHSIPVLGFGTYAPDEVPKSEAGEAAKIAIDVGFRHIDTAHAYQNEEEVGLAIRSKIADGTVKREDVFCTTKLWCTFFRPELVRKGLEQSLRKLQLDYVDLYLMHYPIAMKPGEEMFPTDEHGKTISDTVDICATWEAMEKCKDAGLAKSIGVSNFNHKQLEKILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSKDIVLVAYSALGSSRDPKWVDQSSPVLLEDPVIGALAKKHKQSPALIALRYQLQRGVVVLAKSFIEREIKENIKVFGFQLSSEDMKALDGLNQNLRYCPAHFYIGHPHYPFSDEY test_WT_idx005287 test +hexane-1,6-diol O=[N+]([O-])c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 MTISSAHPETEPKWWKEATIYQIYPASFKDSNNDGWGDMKGIASKLEYIKELGADAIWISPFYDSPQDDMGYDIANYEKVWPTYGTNEDCFALIEKTHKLGMKFITDLVINHCSSEHEWFKESRSSKTNPKRDWFFWRPPKGYDAEGKPIPPNNWRSYFGGSAWTFDEKTQEFYLRLFCSTQPDLNWENEDCRKAIYESAVGYWLDHGVDGFRIDVGSLYSKVAGLPDAPVIDENSKWQPSDPFTMNGPRIHEFHQEMNKFIRNRVKDGREIMTVGEMQHATDETKRLYTSASRHELSELFNFSHTDVGTSPKFRQNLIPYELKDWKVALAELFRYVNGTDCWSTIYLENHDQPRSITRFGDDSPKNRVISGKLLSVLLVSLSGTLYVYQGQELGEINFKNWPIEKYEDVEVRNNYDAIKEEHGENSKEMKRFLEAIALISRDHARTPMQWSREEPNAGFSGPNAKPWFYLNESFREGINAEDESKDPNSVLNFWKEALRFRKAHKDITVYGYDFEFIDLDNKKLFSFTKKYDNKTLFAALNFSSDSIDFTIPNNSSSFKLEFGNYPRSEVDASSRTLKPWEGRIYISE test_WT_idx010971 test +nadph [C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+3] STPAITLENPDIKYPLRLIDKEVVNHDTRRFRFALPSPEHILGLPVGQAIYLSARIDGNLVIRPYTPVSSDDDKGFVDLVIKVYFKDTHPKFPAGGKMSQYLESMKIGDTIEFRGPNGLLVYQGKGKFAIRPDKKSSPVIKTVKSVGMIAGGTGITPMLQVIRAIMKDPDDHTVCHLLFANQTEKDILLRPELEELRNEHSARFKLWYTVDRAPEAWDYSQGFVNEEMIRDHLPPPEEEPLVLMCGPPPMIQYACLPNLERVGHPKERCFAF test_MD_idx000884 test +1-acenaphthenol CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)c1cc([O-])cc([O-])c1 MIWKRKITLEALNAMGEGNMVGFLDIRFEHIGDDTLEATMPVDSRTKQPFGLLHGGASVVLAESIGSVAGYLCTEGEQKVVGLEINANHVRSAREGRVRGVCKPLHLGSRHQVWQIEIFDEKGRLCCSSRLTTAIL test_WT_idx010713 test +l-arginine Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MQLTKGLEVEIYTGKKTGEIVGLSDRIVRDLSGFVREPDSRNVEYTTPPLNSYDRLLCGILQPRRQLRHYLSQLGEDYTLIPGSCLALGGTDTFYRSDPQNPYHTYIEQTYSTQVVTASIAINIGIPDVEELIRACRLVRMEAPLYLALSASSPFLNGQVTGYHSSRWQMFPKTPQEVPLFTSHGHFVQWTEEQLTLGTMQNVRHLWSAVRPNGDNRPHNLNRLELRICDLVTNPLSLLAIVALLEARLQQMLADPTLDPLQQSQLTPSELLALADQNEISAAVSSLDSTLHHWRDGRAIAAREWIEELYQSVQLEAKYQGFACFLPPLRKILREGNQAQQWLTQYEQGKTPQTIVQEAILQTEMEEAILAQDLCLPLSKARDEILSLV test_MD_idx009266 test +ribose 5-phosphate NCCCC[C@H](N)C(=O)O MKTAHWADFYAEKIKKEKGPKNLYTVASGISPSGTVHIGNFREVISVDLVARALRDSGSKVRFIYSWDNYDVFRKVPKNMPEQELLTTYLRQAITRVPDTRSHKTSYARANEIEFEKYLPVVGINPEFIDQSKQYTSNAYASQIKFALDHKKELSEALNEYRTSKLEENWYPISVFCTKCNRDTTTVNNYDNHYSVEYSCECGNQESLDIRTTWAIKLPWRIDWPMRWKYEKVDFEPAGKDHHSSGGSFDTSKNIVKIFQGSPPVTFQYDFISIKGRGGKISSSSGDVISLKDVLEVYTPEVTRFLFAATKPNTEFSISFDLDVIKIYEDYDKFERIYYGVEDVKEEKKRAFKRIYELSQPYMPSKRIPYQVGFRHLSVISQIFENNINKILNYLKNVQEDQKDKLINKINCAINWIRDFAPEDFKFSLRSKFDNMEILEENSKKAINELLDFLKKNFEVATEQDIQNEIYKISRENNIEPALFFKQIYKILIDKEKGPKLAGFIKIIGIDRFEKITSKYV test_MD_idx009086 test +2-pentyl-4(1h)-quinolone CC(O)=N[C@H](C(=O)O)[C@@H](C)O MASKGREGEHPSVTLFRQYLRIRTVQPEPDYGAAVAFLEERARQLGLGCQKVEVVPGHVVTVLTWPGTNPTLSSILLNSHTDVVPVFKEHWSHDPFEGFKDADGYIYGRGAQDMKCVSIQYLEAVRRLKVEGHHFPRTIHMTFVPDEEVGGHQGMELFVKRPEFQALRAGFALDEGLASPTDAFTVFYSERSPWWLRVTSTGKPGHGSRFIEDTAAEKLHKVINSILAFREKEKQRLQSNQLKPGAVTSVNLTMLEGGVAYNVVPATMSACFDFRVAPDVDLKAFEEQLQSWCQAAGEGVTFEFVQKWMETQVTSTDDSDPWWAAFSGVFKDMKLALELEICPASTDARYIRAAGVPALGFSPMNHTPVLLHDHDERLHEAVFLRGVDIYTQLLSALASVPALPSES test_WT_idx011656 test +alpha-d-glucose 1-phosphate CC(O)=N[C@@H](CCC(=O)O)C(=O)O MNDLIKDLGSEVRANVLAAALPWLQHFRDKIVVVKYGGNAMVDDDLKAAFAADMVFLRTVGAKPVVVHGGGPQISEMLNRVGLQGEFKGGFRVTTPEVMDIVRMVLFGQVGRDLVGLINSHGPYAVGTSGEDAGLFTAQKRMVNIDGVPTDIGLVGDIINVDASSLMDIIEAGRIPVVSTIAPGEDGQIYNINADTAAGALAAAIGAERLLVLTNVEGLYTDWPDKSSLVSKIKATELEAILPGLDSGMIPKMESCLNAVRGGVSAAHVIDGRIAHSVLLELLTMGGIGTMVLPDVFDRENYPEGTVFRKDDKDGEL test_MD_idx006324 test +atp O=C(O)CO MEITNVMEYEEIARQKLPKMVYDYYASGAEDQWTLKENRNAFSRILFRPRILIDVSKIDMTTSVLGFKISMPIMIAPTAMQKMAHPEGEYATARAASAAGTIMTLSSWATSSVEEVASTGPGIRFFQLYVYRDRNVVAQLVRRAERAGFKAIALTVDTPRLGRREADIKNRFTLPPFLTLKNFEGLDLGKMDKSDDSGLSSYVAGQIDRTLSWKDIKWLQTITSLPILVKGVLTAEDTRLAIQNGAAGIIVSNHGARQLDYVPATIMALEEVVKAAQGRVPVFLDGGVRRGTDVFKALALGASGIFIGRPVVFSLAAEGEAGIRKVLQMLRDEFELTMALSGCRSLREITRDHIVTDWDLPRPVASARL test_WT_idx006092 test +d-tagatose 1,6-bisphosphate CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccccc1 MAHDQSLSFEVCRRKPELIRPAKQTPHEFKKLSDVEDQEGLRFQIPVIQFYKHNNESMQERDPVQVIREGIARALVYYYPFAGRLREVDGRKLVVECTGEGVMFIEADADVTLEQFGDALQPPFPCFDQLLFDVPGSGGILDSPLLLIQVTRLKCGSFIFALRLNHTMADAAGIVLFMKAVGEMARGAATPSTLPVWDRHILNARVPPQVTFNHREYEEVKGTIFTPFDDLAHRSFFFGSTEISAMRKQIPPHLRSCSTTIEVLTACLWRCRTLAIKPNPDEEVRMICIVNARSKFNPPLPDGYYGNAFAIPAAVTTAGKLCNNPLGFALELIRKAKREVTEEYMHSVADLMVATGRPHFTVVNTYLVSDVTRAGFGEVDFGWGEAVYGGPAKGGVGVIPGVTSFYIPLRNRQGEKGIVLPICLPSAAMEIFAEALNNTLNGKEIEIAKHFTQSSL test_WT_idx008273 test +l-tryptophan N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MYRLLNKTAVITGGNSGIGLATAKRFVAEGAYVFIVDRRRKELEQAAAEIGRNVTAVKADVTKLEDLDRLYAIVREQRGSIDVLFANSGAIEQKTLEEITPEHYDRTFDVNVRGLIFTVQKALPLLRDGGSVILTSSVAGVLGLQAHDTYSAAKAAVRSLARTWTTELKGRSIRVNAVSPGAIDTPIIENQVSTQEEADELRAKFAAATPLGRVGRPEELAAAVLFLASDDSSYVAGIELFVDGGLTQV test_MD_idx003249 test +h2o2 N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSIRLPQEGKVIEVVNGSLKIPNEPIVAYIEGDGIGREVIPAAIKVVDKAVETAYKGKRRIVWWKLLAGKEALQKVGKLLPEETVKGIAEVKVALKGPMETPIGTGHRSINVALRKMFDLYANIRPIKYYGVPTVYPYADKVDLIIFRENTEDVYAGIEWEAYSREAQKLREFLKNEFGIEIREDSGITLKPISKFATQRIVRKAIKWAIEKGRKRVTIMHKGNVMKFTEGAFRNWAFEVAEKEFSEYVSIGKPEEGKILVDDKIADNMLQQIILRPWEYDIIVTPNLNGDYLSDAAAALVGGVGMAAGINVGDYIAIAEPVHGTAPKIAGKGIANPSAAILSAALLLEYLGWVEAAELIRASLRKTIEKGKVTPDLARGEKALSTEEFIQEVIKEIEGE test_MD_idx003020 test +5'-methylthioadenosine C=CC(=O)[O-] MSHYDTNLDKNEANYVPLSPLTFLERTKDIYPNYEALVYESRSYTWEEVYKRCVKFASALDKLGVKTGDTVSIMAFNTPEIFEAHYSIPMVGAVINAINTRLDPNTISYILQHSDAKVLIVDRQFHDVIEKALKNVKNKITIIDIDDQDIDTSSFKRIGELEYESFLNTGNENYEWKKPKDEWEAISLGYTSGTTGNPKGVVYHHRGSYLMATGSVTAWNMPNKLNFLCVVPMFHCNGWCYPWTLAMLHARVICLRNIDVKKMFELIDKYEVTHFGGAPIVLNMIVNAPKEDQKALKRKVNVLTAGAPPPSIIFEKMENLGFEVMHVYGLTETYGHMLQCAWNDDWNSLEKDKKNEIKARQGVRYPNTEGAIVMDPETMKPVPKDGKTMGEIMIRGNIVMKGYYKDKEATDKSMAGGWFHSGDLAVTHPDGYIKIQDRSKDIIISGGENISSIEIENAIAKHPSVSLAAVVAKPDEKWGETPCAFVELIKDKPATEKEIIDFCRETLAGFKLPKSVIFCDLPKTSTGKIQKFELRKKVKELS test_WT_idx013985 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MKFAVSSKGDQVSDTLKSKIQAYLLDFDMELDENEPEIVISVGGDGTLLYAFHRYSDRLDKTAFVGVHTGHLGFYADWVPHEIEKLVLAIAKTPYHTVEYPLLEVIVTYHENEREERYLALNECTIKSIEGSLVADVEIKGQLFETFRGDGLCLSTPSGSTAYNKALGGAIIHPSIRAIQLAEMASINNRVFRTVGSPLLLPSHHDCMIKPRNEVDFQVTIDHLTLLHKDVKSIRCQVASEKVRFARFRPFPFWKRVQDSFIGKGE test_WT_idx002636 test +4-oxo-2-nonenal Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MATDWTDNRKNLMLFAGRAHPELADQVAKELDVAVTAQTARDFANGEIFVRFDESVRGCDAFVLQSHPAPLNQWLMEQLIMIDALKRGSAKRITAILPFYPYARQDKKHRGREPISARLVADLLKTAGADRIVSVDLHTDQIQGFFDGPVDHMRAQKLLTGYIGEHYADEDMVVVSPDSGRVRVAEKWADSLGGVPLAFIHKTRDPLVPNQVKSNRVVGDVKGKTCILTDDMIDTGGTIAGAVNLLREDGAKDVIIAATHGVLSDPAPQRLAECGAREVIVTNTLPITEDKRFPQLTVLSIAPLLANTIRAVFENGSVTGLFDGSA test_WT_idx010020 test +carbamoyl phosphate C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MSSSCIEEVSVPDDNWYRIANELLSRAGIAINGSAPADIRVKNPDFFKRVLQEGSLGLGESYMDGWWECDRLDMFFSKVLRAGLENQLPHHFKDTLRIAGARLFNLQSKKRAWIVGKEHYDLGNDLFSRMLDPFMQYSCAYWKDADNLESAQQAKLKMICEKLQLKPGMRVLDIGCGWGGLAHYMASNYDVSVVGVTISAEQQKMAQERCEGLDVTILLQDYRDLNDQFDRIVSVGMFEHVGPKNYDTYFAVVDRNLKPEGIFLLHTIGSKKTDLNVDPWINKYIFPNGCLPSVRQIAQSSEPHFVMEDWHNFGADYDTTLMAWYERFLAAWPEIADNYSERFKRMFTYYLNASAGAFRARDIQLWQVVFSRGVENGLRVAR test_MD_idx004934 test +isocitrate C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MSSSSHRGILKTEALTKYLLETSAYPREHEQLKGLREATVEKHKYWSLMNVPVDEGLFISMLLKIMNAKKTIELGVFTGYSLLATALALPQDGKIIAVDPDKEAYQTGVPFIKKAGVEHKINFIQSDAMSVLNDLIADGKEEGTLDFAMVDADKENYLNYHELLLKLVRVGGIIAYDNTLWFGSVARSEEEEMMDFERAGRVHLMKLNKFLASDPRVELSHLSIGDGVALCRRLY test_WT_idx002065 test +11-cis-retinol [Mg+2] MLSRLRVVSTTCTLACRHLHIKEKGKPLMLNPRTNKGMAFTLQERQMLGLQGLLPPKIETQDIQALRFHRNLKKMTSPLEKYIYIMGIQERNEKLFYRILQKDIESLMPIVYTPTVGLACSQYGHIFRRPKGLFISISDRGHVRSIVDNWPENHVKAVVVTDGERILGLGDLGVYGMGIPVGKLCLYTACAGIRPDRCLPVCIDVGTDNIALLKDPFYMGLYQKRDRTQQYDDLIDEFMKAITDRYGRNTLIQFEDFGNHNAFRFLRKYREKYCTFNDDIQGTAAVALAGLLAAQKVISKPISEHKILFLGAGEAALGIANLIVMSMVENGLSEQEAQKKIWMFDKYGLLVKGRKAKIDSYQEPFTHSAPESIPDTFEDAVNILKPSTIIGVAGAGRLFTPDVIRAMASINERPVIFALSNPTAQAECTAEEAYTLTEGRCLFASGSPFGPVKLTDGRVFTPGQGNNVYIFPGVALAVILCNTRHISDSVFLEAAKALTSQLTDEELAQGRLYPPLANIQEVSINIAIKVTEYLYANKMAFRYPEPEDKAKYVKERTWRSEYDSLLPDVYEWPESASSPPVITE test_MD_idx000209 test +genistein 7-o-glucoside N[C@H](C(=O)O)[C@H](O)C(=O)O MQDTLLTLDTPAAVIDLDRMQRNIARMQQRMDAQGVRLRPHVKTSKSVPVAAAQRAAGASGITVSTLKEAEQFFAAGTTDILYAVSMAPHRLPQALQLRRRGCDLKLIVDSVAAAQAIAAFGREQGEAFEVWIEIDTDGHRSGVGADDTPLLLAIGRTLHDGGMRLGGVLTHAGSSYELDTPEALQALAERERAGCVQAAEALRAAGLPCPVVSVGSTPTALAASRLDGVTEVRAGVYVFFDLVMRNIGVCAAEDVALSVLATVIGHQADKGWAIVDAGWMAMSRDRGTARQKQDFGYGQVCDLQGRVMPGFVLTGANQEHGILARADGAAEADIATRFPLGTRLRILPNHACATGAQFPAYQALAADGSVQTWERLHGW test_WT_idx013235 test +3-hydroxyphenylacetyl-coa CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1 MGLMLIDWCALALVVFIGLPHGALDAAISFSMISSAKRIARLAGILLIYLLLATAFFLIWYQLPAFSLLIFLLISIIHFGMADFNASPSKLKWPHIIAHGGVVTVWLPLIQKNEVTKLFSILTNGPTPILWDILLIFFLCWSIGVCLHTYETLRSKHYNIAFELIGLIFLAWYAPPLVTFATYFCFIHSRRHFSFVWKQLQHMSSKKMMIGSAIILSCTSWLIGGGIYFFLNSKMIASEAALQTVFIGLAALTVPHMILIDFIFRPHSSRIKIKN test_WT_idx006610 test +3-acetylpyridine-adenine dinucleotide CCCCCCCCCCCCC/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MWVCSTLWRVRTPARQWRGLLPASGCHGPAASSYSASAEPARVRALVYGHHGDPAKVVELKNLELAAVRGSDVRVKMLAAPINPSDINMIQGNYGFLPELPAVGGNEGVAQVVAVGSNVTGLKPGDWVIPANAGLGTWRTEAVFSEEALIQVPSDIPLQSAATLGVNPCTAYRMLMDFEQLQPGDSVIQNASNSGVGQAVIQIAAALGLRTINVVRDRPDIQKLSDRLKSLGAEHVITEEELRRPEMKNFFKDMPQPRLALNCVGGKSSTELLRQLARGGTMVTYGGMAKQPVVASVSLLIFKDLKLRGFWLSQWKKDHSPDQFKELILTLCDLIRRGQLTAPACSQVPLQDYQSALEASMKPFISSKQILTM test_WT_idx001621 test +2,3-dichloro-5,6-dicyano-1,4-benzoquinone CC(O)=N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(O)(C(=O)O)C[C@@H]1O MNKDLKGLYAALLVPFDENGQVNEQGLKQIAQNAIETEELDGLYVNGSSGENFLLNTEQKKQVFKVAKEAVGDKVKLIAQVGSLDLNEAIELGKYATELGYDALSAVTPFYYPFTFEEIRDYYFDIIEATQNNMIIYAIPDLTGVNISIEQFSELFNHEKIVGVKYTAPNFFLLERIRKAFPDKLILSGFDEMLVQATISGVDGAIGSTYNVNGRRARKIFDLARQGQIQEAYQLQHDSNDIIETVLSMGIYPTLKEILRHRGIDAGLPKRPFKPFNEAHRQTLDQLIAKYDL test_WT_idx012860 test +pregnanediol O=C1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccccc2N1O MALLAAATLNPTTHLSLRSRAGRNSENLWLRSAASSQKSKGRFCNLTIRAGTPSKPAEPIGPVFTKLKPWQIPKRDWFDKDFLFGASTSAYQIEGAWNEDGKGPSTWDHFCHTYPERISDRTNGDVAANSYHLYEEDVKALKDMGMKVYRFSIAWSRILPDGTGKVNQAGIDYYNKLINSLIDNDIVPYVTIWHWDTPQALEDKYGGFLNRKIVDDYKQFAEVCFKNFGDRVKNWFTFNEPHTYCCFSYGEGIHAPGRCSPGMDCAVPKGDSLREPYTAGHHILLAHAEAVELFKACYNKHGDSKIGMAFDVMGYEPFQDSFLDDQARERSIDYNLGWFLEPVVRGDYPFSMRSLIGDRLPKFTKEEQEKLASSCDIMGLNYYTSRFSKHIDISSDFTPKLNTDDAYASSETKGSDGNDIGPITGTYWIYMYPKGLTDLLLIMKEKYGNPPIFITENGIADVDFDPTMTDPLDDWKRLDYLQRHISAVKDAIDQGADVRGHFTWGLIDNFEWSLGYSSRFGLVYIDKKDGNKRKLKKSAKWFAKFNSVPKRLLKTTNNNATVTVTSVSV test_MD_idx001775 test +h2o2 OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO MKLNKQNLTQLAPEVKLPAYTLADTRQGIAHIGVGGFHRAHQAYYTDALMNTGEGLDWSICGVGLRSEDRKARDDLAGQDYLFTLYELGDTDDTEVRVIGSISDMLLAEDSAQALIDKLASPEIRIVSLTITEGGYCIDDSNGEFMAHLPQIQHDLAHPSSPKTVFGFICAALTQRRAAGIPAFTVMSCDALPHNGAVTRKALLAFAALHNAELHDWIKAHVSFPNAMVDRITPMTSTAHRLQLHDEHGIDDAWPVVCEPFVQWVLEDKFVNGRPAWEKVGVQFTDDVTPYEEMKIGLLNGSHLALTYLGFLKGYRFVHETMNDPLFVAYMRAYMDLDVTPNLAPVPGIDLTDYKQTLVDRFSNQAIADQLERVCSDGSSKFPKFTVPTINRLIADGRETERAALVVAAWALYLKGVDENGVSYTIPDPRAEFCQGLVSDDALISQRLLAVEEIFGTAIPNSPEFVAAFERCYGSLRDNGVTTTLKHLLKKPV test_MD_idx003163 test +nadph CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O MSGQGKRLMVMAGGTGGHVFPGLAVAHHLMAQGWQVRWLGTADRMEADLVPKHGIEIDFIRISGLRGKGIKALIAAPLRIFNAWRQARAIMKAYKPDVVLGMGGYVSGPGGLAAWSLGIPVVLAEQNGIAGLTNKWLAKIATKVMQAFPGAFPNAEVVGNPVRTDVLALPLPQQRLAGREGPVRVLVVGGSQGARILNQTMPQVAAKLGDSVTIWHQSGKGSQQSVEQAYAEAGQPQHKVTEFIDDMAAAYAWADVVVCRSGALTVSEIAAAGLPALFVPFQHKDRQQYWNALPLEKAGAAKIIEQPQLSVDAVANTLAGWSRETLLTMAERARAASIPDATERVANEVSRVARA test_MD_idx001096 test +atp C[C@H](O)[C@H](O)CC(=O)C(=O)[O-] MSVFAGRYAGRCAIVTGGASGLGKQVAARIIAEGGAVALWDLNGDALAATQAEIDATHVVALDVSDHAAVAAAAKDSAAALGKVDILICSAGITGATVPVWEFPVDSFQRVIDINLNGLFYCNREVVPFMLENGYGRIVNLASVAGKEGNPNASAYSASKAGVIGFTKSLGKELAGKGVIANALTPATFESPILDQLPQSQVDYMRSKIPMGRLGLVEESAAMVCFMASEECSFTTASTFDTSGGRTTF test_WT_idx005744 test +5alpha-androstane-3alpha-ol-17-one Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHKVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV test_MD_idx001449 test +glycol CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVFDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDPHK test_MD_idx000397 test +s-adenosyl-l-methionine CC1(C)[C@@H]2CC[C@@]1(C)[C@H](O)C2 MSYQSLKNKVVIVTGAGSGIGRAIAKKFALNDSIVVAVELLEDRLNQIVQELRGMGKEVLGVKADVSKKKDVEEFVRRTFETYSRIDVLCNNAGIMDGVTPVAEVSDELWERVLAVNLYSAFYSSRAVIPIMLKQGKGVIVNTASIAGIRGGFAGAPYTVAKHGLIGLTRSIAAHYGDQGIRAVAVLPGTVKTNIGLGSSKPSELGMRTLTKLMSLSSRLAEPEDIANVIVFLASDEASFVNGDAVVVDGGLTVL test_WT_idx004807 test +2-phospho-d-glycerate C[N+](C)(C)CCO MDLQDFSHKLAEATKNLTPAERASLKKIFEGVSAEVFSQPAPVSAVATGAESGIPDGPTPRHVKLKENFLKQVPSITVQRAVAITKIAKENPGLPKPLLRAKTFRYCCETAPLVIQDHELIVGSPNGAPRAGAFSPEVAWRWLQDELDTIGSRPQDPFYISEEDKKVLREEVFPFWQNKSVDEFCEGQYREADLWEMSGESFVSDCSFHAVNGGGDSNPGYDVILMKKGMLDIQREAREKLEQLDYANPEDIDKIYFYKSVIETAEGVMIYARRLSAYAAELAARETDPRRKAELQKISEVNARVPAHAPSNFWEAIQAVWTVESLLVVEENQTGMSIGRVDQYMYPFYRADIDSGRLTEYEAFDLAGCMLVKMSEMMWITSEGASKFFAGYQPFVNMCVGGVTREGHDATNDLTYMLMDAVRHVRIYQPTLATRVHNKSPQKYLKKIVDVIRSGMGFPAVHFDDAHIKMMLAKGVSIEDARDYCLMGCVEPQKSGRLYQWTSTGYTQWPICIELVLNHGVPLWYGKKVTPDMGDLSQYDTYEKFEAAVKEQIRWITKNTSVATVISQRAHRELAPKPLMSLMYEGCMESGRDVSAGGAMYNFGPGVVWSGLATYVDSMAAIKKLVYDDRKYTLAQLNEALKADFAGYDQILADCLAAPKYGNDDDYADMIAADLVHFTETEHRKYKTLYSVLSHGTLSISNNTPFGQLLGASANGRRAWMPLSDGISPTQGADYKGPTAIIKSVSKMANDNMNIGMVHNFKLMSGLLDTPEGENGLITLIRTACMLGNGEMQFNYLDNELLLDAQKHPEKYRDLVVRVAGYSAFFVELCKDVQDEIISRTMLHGF test_MD_idx008457 test +prostamide h2 N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MNPLEFHRDNFPGNGKIEVIPKVPVNRETLSLAYTPGVAEPSKAIANGADPDEYTVIPNTVAVVTDGSAILGLGDIGPVAGMPVMEGKAVLFKALAGVDAFPILINTKDVDEIVRTVELISPGFGGINLEDISAPRCFEIEERLRERLDIPVFHDDQHGTAVVTLAGLINALKLVGKKFSEIKVAISGAGAAGIAIAKILHSVGVKEIVTVDRKGIIHEGGEDLNPYKREVAEYNVHGIEGGLKEAMEGADVFIGVSAGGIVTPDMVRAMADDAIVFAMANPIPEIMPEEAKRAGARIVATGRSDFPNQINNVLGFPGIFRGALDVKAEDITPSMKLAAAEAIASVVSDDELGEDYIIPSPLHPDVFPKEARAVAEVAMKEGVAGRKVSGEWVEEHTRRLREFYSAFIEPLNEKRKTFSGRGSSP test_MD_idx003010 test +mg2+ CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MTDTTILQNNTHVIKPKKSVALSGVPAGNTALCTVGKSGNDLHYRGYDILDLAEHCEFEEVAHLLIHGKLPTRDELNAYKSKLKALRGLPANVRTVLEALPAASHPMDVMRTGVSALGCTLPEKEGHTVSGARDIADKLLASLSSILLYWYHYSHNGERIQPETDDDSIGGHFLHLLHGEKPTQSWEKAMHISLVLYAEHEFNASTFTSRVIAGTGSDVYSAIIGAIGALRGPKHGGANEVSLEIQQRYETPDEAEADIRKRVENKEVVIGFGHPVYTIADPRHQVIKRVAKQLSEEGGSLKMYHIADRLETVMWETKKMFPNLDWFSAVSYNMMGVPTEMFTPLFVIARVTGWAAHIIEQRQDNKIIRPSANYTGPEDRPFVSIDDRC test_WT_idx008611 test +nad+ Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C MSKTQEFRPLTLPPKLSLSDFNEFIQDIIRIVGSENVEVISSKDQIVDGSYMKPTHTHDPTHVMDQDYFLASAIVAPRNVADVQSIVGLANKFSFPLWPISIGRNSGYGGAAPRVSGSVVLDMGKNMNRVLEVNVEGAYCVVEPGVTYHDLHNYLEANNLRDKLWLDVPDLGGGSVLGNAVERGVGYTPYGDHWMMHSGMEVVLANGELLRTGMGALPDPKRPETMGLKPEDQPWSKIAHLFPYGFGPYIDGLFSQSNMGIVTKIGIWLMPNPRGYQSYLITLPKDGDLKQAVDIIRPLRLGMALQNVPTIRHILLDAAVLGDKRSYSSRTEPLSDEELDKIAKQLNLGRWNFYGALYGPEPIRRVLWETIKDAFSAIPGVKFYFPEDTPENSVLRVRDKTMQGIPTYDELKWIDWLPNGAHLFFSPIAKVSGEDAMMQYAVTKKRCQEAGLDFIGTFTVGMREMHHIVCIVFNKKDLIQKRKVQWLMRTLIDDCAANGWGEYRTHLAFMDQIMETYNWNNSSFLRFNEVLKNAVDPNGIIAPGKSGVWPSQYSHVTWKL test_MD_idx000349 test +cytarabine CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C MSSKQQFVALSDGHFIPALGFGTYKPNEVPKSKSVEATKLAIGVGYRHIDTAYVYHVEEEIGQAIQSKIKAGDVKREDMFITTKLWCTCFRPELVRPSLEKSLKNLQLDYVDLYIMHFPVPMKSGNNDFPADGQGKLLLDTVDFCATWEALETCKDAGLVKSIGVSNFNHRQLERILNKPGLKYKPVCNQVECHIYNNQSKLLDYCKSKDIVLVAFGALGTQRYKECVDQNSPVLLNDPVLCDVAKKNKRSPALIALRYLVQRGVVPLAQSFKENEMKENLQVFEFQLSSEDMKTLEGLNKNFRYLPVKCFADHPEYPYSEEY test_WT_idx005854 test +l-arginine N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAAILRKYIVVGGGVAGGYAAREFVKLGLQPGELTIFSKEAAAPYERPALSKAYLFPDAPARLPGFHVCVGSGGEKQLPDWYAEKGIELKLETEIVKADVENKTLTTNKGDIYEYGTLILATGSTFLNLADFKTPGADAKGIYYLRDIGDADKIVEAIKASKGDEAVVVGGGYIGLELAACLTMNKIKVNMVFPEPCLMPRLFTPELASFYERYYEGKGVNIIKGTTVTAFEKDDNGHVSKVLLKNGSSVNSTFVVVGVGARPLLAPLKGLIEEEKGGFKVDASFKTSNPNVYAVGDIATFPMKMYGDSRRVEHVDHARKSAMQAVQAIKAAEKGEVVDEYDYLPFFYSRSFNLSWQFYGDNVGETVLWGRNGAAASESKFGAYWVKDNKVMGAFLEGGSPDENKLIAKVAREQPTVNSTDELVSGGLGFASKI test_WT_idx007866 test +(3,5-dihydroxyphenyl)acetyl-coa Cc1c(C(O)=N[C@H](C(O)=N[C@H](C)[C@@H](O)[C@H](C)C(O)=N[C@H](C(O)=NCCc2nc(-c3nc(C(O)=NCCC[S+](C)C)cs3)cs2)[C@@H](C)O)[C@@H](O[C@@H]2O[C@@H](CO)[C@@H](O)[C@H](O)[C@@H]2O[C@H]2O[C@H](CO)[C@@H](O)[C@H](OC(=N)O)[C@@H]2O)c2cnc[nH]2)nc([C@H](CC(=N)O)NC[C@H](N)C(=N)O)[nH]c1=N MSSSGLNSEKVAALIQKLNSDPQFVLAQNVGTTHDLLDICLKRATVQRAQHVFQHAVPQEGKPITNQKSSGRCWIFSCLNVMRLPFMKKLNIEEFEFSQSYLFFWDKVERCYFFLSAFVDTAQRKEPEDGRLVQFLLMNPANDGGQWDMLVNIVEKYGVIPKKCFPESYTTEATRRMNDILNHKMREFCIRLRNLVHSGATKGEISATQDVMMEEIFRVVCICLGNPPETFTWEYRDKDKNYQKIGPITPLEFYREHVKPLFNMEDKICLVNDPRPQHKYNKLYTVEYLSNMVGGRKTLYNNQPIDFLKKMVAASIKDGEAVWFGCDVGKHFNSKLGLSDMNLYDHELVFGVSLKNMNKAERLTFGESLMTHAMTFTAVSEKDDQDGAFTKWRVENSWGEDHGHKGYLCMTDEWFSEYVYEVVVDRKHVPEEVLAVLEQEPIILPAWDPMGALAE test_WT_idx011544 test +nitrocefin CN(C)c1ccc2nc3ccc(N(C)C)cc3[s+]c2c1.[Cl-] MAKAHIELTINGHPVEALVEPRTLLIHFIREQQNLTGAHIGCDTSHCGACTVDLDGMSVKSCTMFAVQANGASITTIEGMAAPDGTLSALQEGFRMMHGLQCGYCTPGMIMRSHRLLQENPSPTEAEIRFGIGGNLCRCTGYQNIVKAIQYAAAKINGVPFEEAAE test_WT_idx007299 test +2-phospho-d-glycerate N[C@@H](CC=O)C(=O)O MFTGSIVAIVTPMDEKGNVCRASLKKLIDYHVASGTSAIVSVGTTGESATLNHDEHADVVMMTLDLADGRIPVIAGTGANATAEAISLTQRFNDSGIVGCLTVTPYYNRPSQEGLYQHFKAIAEHTDLPQILYNVPSHTGCDLLPETVGRLAKVKNIIGIKEATGNLTRVNQIKELVSDDFVLLSGDDASALDFMQLGGHGVISVTANVAARDMAQMCKLAAEGHFAEARVINQRLMPLHNKLFVEPNPIPVKWACKELGLVATDTLRLPMTPITDSGRETVRAALKHAGLL test_MD_idx008452 test +l-glutamate CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MDNLLRHLKISKEQITPVVLVVGDPGRVDKIKVVCDSYVDLAYNREYKSVECHYKGQKFLCVSHGVGSAGCAVCFEELCQNGAKVIIRAGSCGSLQPDLIKRGDICICNAAVREDRVSHLLIHGDFPAVGDFDVYDTLNKCAQELNVPVFNGISVSSDMYYPNKIIPSRLEDYSKANAAVVEMELATLMVIGTLRKVKTGGILIVDGCPFKWDEGDFDNNLVPHQLENMIKIALGACAKLATKYA test_WT_idx008912 test +nad+ N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 MSTAPILYSPDGPEDLVLDPVEQAVADIAAGRPVVVVDDENRENEGDLVIAAEKATEEIVAFMMTECRGLICAPMEGEELDRLRLPQMVDDNTESMKTAFTVSVDAGAAHGVTTGISAADRATTLRLLAGGTAEPGDLVRPGHVFPLRARPGGVLVRNGHTEAAVDLARLAGLRPAGAIVEIAGEDGRMLRLPELIPFARKHGLTIISIEDLIAYRRSAEPTVRREAEVRLPTKHGEFTAYGYRSTVDGVEHIALVHGEIGDGEDVLVRVHSECLTGDVFGSQRCDCGPQLDASLDRIQAEGRGVVVYLRGHEGRGIGLMSKLRAYELQERGRDTLDANLELGLPADARDYGAGAQILADLGVRAVRLLTNNPDKSDALERHGITVTGREPMPVQAGEHNLRYLRTKRDRMGHDLPWLDTTPVSTCGNQ test_WT_idx012220 test +nad+ O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1 MSSSGIVLYGTDLSPCVRTVKLTLNVLNLDYEYKEVNLQAGEHLSEEYVKKNPQHTVPMLDDNGTFIWDSHAIAAYLVDKYAKSDELYPKDLAKRAIVNQRLFFDASVIYASIANVCRPFWINGVTEVPQEKLDAVHQGLKLLEAFLGNSPYLAGDSLTLADLSTGPTVSAVPAAVDIDPATYPKVTAWLDRLNKLPYYKEINEAPAQSYVAFLRSKWTKLGDK test_MD_idx001194 test +atp O=C[C@H](O)[C@H](O)COP(=O)(O)O MTHHYPTDDIKIKEVKELLPPIAHLYELPISKEASGLVHRTRQEISDLVHGRDKRLLVIIGPCSIHDPKAALEYAERLLKLRKQYENELLIVMRVYFEKPRTTVGWKGLINDPHLDGTFDINFGLSQARSLLLSLNNMGMPASTEFLDMITPQYYADLISWGAIGARTTESQVHRELASGLSCPVGFKNGTDGNLKIAIDAIGAASHSHHFLSVTKAGHSAIVHTGGNPDCHVILRGGKEPNYDAEHVSEAAEQLRAAGVTDKLMIDCSHANSRKDYTRQMEVAQDIAAQLEQDGGNIMGVMVESHLVEGRQDKPEVYGKSITDACIGWGATEELLALLAGANKKRMARAS test_MD_idx005756 test +cephalexin COc1cc(/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)O)cc(OC)c1O MRSVSGQVVCVTGAGGFIASWLVKILLEKGYTVRGTVRNPDDPKNGHLRELEGAKERLTLCKADLLDYQSLREAINGCDGVFHTASPVTDDPEQMVEPAVIGTKNVINAAAEANVRRVVFTSSIGAVYMDPNRDPETVVDETCWSDPDFCKNTKNWYCYGKMVAEQAAWEEAKEKGVDLVVINPVLVQGPLLQTTVNASVLHILKYLTGSAKTYANSVQAYVDVKDVALAHILLYETPEASGRYLCAESVLHRGDVVEILSKFFPEYPIPTKCSDVTKPRVKPYKFSNQKLKDLGLEFTPVKQCLYETVKSLQEKGHLPIPTQKDEPIIRIQP test_WT_idx007205 test +h2o2 N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKSHIGLIGLAVMGQNLALNIARKGYKVSVYDRTAQRTEEFVKNRVTNEEIEPHYDIESFVKSLERPRKIILMVKAGKPVDDTISQLLPHLEPGDLIIDGGNSHYMDTERRFKELSEKGILFLGMGVSGGEYGALHGPSLMPGGSREAYNLVEEILLEIAAKTEDGPCCTYVGERSAGHFVKMVHNGIEYAIMQAIAEVYHIMRDVLSLSSEEMSSIFEEWNRGELSSFLVEITYKILRKKDEETGKPMVDVILDKAEQKGTGKWTSQAALDLGIPTPSINLAVVERVISHFKDIRTRLSKLYNKRRSATQGSEEFLRDLRNSLFFAMFMAFSQGMWLIAEASKEFGYGVSLSEVLRIWKGGCIIRAKLIDTLRRYISNENAYLLENEEVMNLLKGKIDSLKNILKASIENEIPVPVLSSSYNYFMSLTEERLPANLIQAQRDFFGAHTFERVDREGVFHINWEEGEIG test_MD_idx003055 test +cmp OC1OC[C@H](O)[C@H](O)[C@H]1O MDRRRFLVGLLGLGLARGQGLRVEEVVGGLEVPWALAFLPDGGMLIAERPGRIRLFREGRLSTYAELPVYHRGESGLLGLALHPRFPEAPYVYAYRTVAEGGLRNQVVRLRHLGERGVLDRVVLDGIPARPHGLHSGGRIAFGPDGMLYVTTGEVYERELAQDLASLGGKILRLTPEGEPAPGNPFLGRRGARPEVYSLGHRNPQGLAWHPKTGELFSSEHGPSGEQGYGHDEVNLIVPGGNYGWPRVVGRGNDPRYRDPLYFWPQGFPPGNLAFFRGDLYVAGLRGQALLRLVLEGERGRWRVLRVETALSGFGRLREVQVGPDGALYVTTSNRDGRGQVRPGDDRVLRLL test_WT_idx006209 test +d-fructose 1-phosphate CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](N=C(O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C MAGSTEFVVRSLERVMVAPSQPSPKAFLQLSTLDNLPGVRENIFNTLLVYNASDRVSVDPAKVIRQALSKVLVYYSPFAGRLRKKENGDLEVECTGEGALFVEAMADTDLSVLGDLDDYSPSLEQLLFCLPPDTDIEDIHPLVVQVTRFTCGGFVVGVSFCHGICDGLGAGQFLIAMGEMARGEIKPSSEPIWKRELLKPEDPLYRFQYYHFQLICPPSTFGKIVQGSLVITSETINCIKQCLREESKEFCSAFEVVSALAWIARTRALQIPHSENVKLIFAMDMRKLFNPPLSKGYYGNFVGTVCAMDNVKDLLSGSLLRVVRIIKKAKVSLNEHFTSTIVTPRSGSDESINYENIVGFGDRRRLGFDEVDFGWGHADNVSLVQHGLKDVSVVQSYFLFIRPPKNNPDGIKILSFMPPSIVKSFKFEMETMTNKYVTKP test_WT_idx008234 test +atp N=c1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2[nH]1 MAEAASCARKGTKYAEGTQPFTVLIEGNIGSGKTTYLNHFEKYKNDICLLTEPVEKWRNVNGVNLLELMYKDPKKWAMPFQSYATLTRLQSHTAPTNKKLKIMERSIFSDRYCFVENMRRNGSLEQGMYNTLEEWYKFIEESIHVQADLIIYLRTSPEVAYERIRQRARSEESCVPLKYLQELHELHEDWLIHQRRPQSCKVLVLDADLNLENIGTEYQRSESSIFDAISSNQQPSPVLVSPSKRQRVAR test_MD_idx005913 test +3-acetylpyridine-adenine dinucleotide C[C@](O)(CO)[C@H](O)COP(=O)(O)O MATTHLDVCAVVPAAGFGKRMQTECPKQYLSIGNQTILEHSVHALLAHPRVKRVVIAISPGDSRFAQLPLANHPRITVVDGGEERADSVLAGLKAAGDAQWVLVHDAARPCLHQDDLARLLALSETSRTGGILAAPVRDTMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGATITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT test_MD_idx001622 test +atp C=C(C)CCOP(=O)(O)OP(=O)(O)O MEAKIDELINNDPVWSSQNESLISKPYNHILLKPGKNFRLNLIVQINRVMNLPKDQLAIVSQIVELLHNSSLLIDDIEDNAPLRRGQTTSHLIFGVPSTIATANYMYFRAMQLVSQLTTKEPLYHNLITIFNEELINLHRGQGLDIYWRDFLPEIIPTQEMYLNMVMNKTGGLFRLTLRLMEALSPSSHHGHSLVPFINLLGIIYQIRDDYLNLKDFQMSSEKGFAEDITEGKLSFPIVHALNFTKTKGQTEQHNEILRILLLRTSDKDIKLKLIQILEFDTNSLAYTKNFINQLVNMIKNDNENKYLPDLASHSDTATNLHDELLYIIDHLSEL test_MD_idx005688 test +delphinidin 3-o-glucoside CCCCO MSTMRAVQVVGYHQNLEMKEVPVPTPTGPFDVVVKIGGAGVCRTDLHILEGQWAEKSQVQLPYTIGHENAGWVDAVGAAVTNVREGDKVIVHPLITCGLCRACRSGDDVHCEANAFPGIDTNGGYAEYLKTSARSVVKIDDTLEPSDVAALADAGLTAYHAAAKAARRLTPRDRCVVIGAGGLGHIGIQVLKALSPAELIVVDRNPEALKLAEAIGADHGVVADGTQVDQVLTLTGGHGAETVIDFVGEGGATSQGVAMLRRAGDYHVVGYGENINVPTIDIISTEINFIGNLVGSYNDLCDLMALAARGAVNLHTQKYALDDFQSAIDDLDAGHVRGRAILTP test_WT_idx004783 test +3-acetylpyridine adenine dinucleotide N=C(N)NCCC[C@H](N)C(=O)O MVDAAVAEKLEAGFQKLQEATNCKSLLKKHLTREIFDKIKDLKTSFGSTLLDVIQSGVENLDSGFGVYAPDAEAYSVFNDLFEPMICDYHTGFKPGDAHPPRDFGDLETFGNLDPEGAFIVSTRVRCGRSLAGYAFNPCLTEANYKEMEEKVVASLSSLEGELKGTYYPLTGMTKEVQTQLIQDRFLFKEGDRFLQAANACRYWPTGRGIYHNDAKTFLVWCNEEDHLRIISMQKGGDLKAVYARLVNAINEIEKRIPFSHHDKYGFLTFCPTNLGTTIRASVHIALPKLAADLAKLEEAAGKFNLQVRGTAGEHTEAEGGVYDISNKRRMGLTEYQAVKEMYDGLQELIRMEKEAA test_WT_idx009931 test +nadh O=C[C@H](O)[C@@H](O)CO MELFLAGRRVLVTGAGKGIGRGTVQALHATGARVVAVSRTQADLDSLVRECPGIEPVCVDLGDWEATERALGSVGPVDLLVNNAAVALLQPFLEVTKEAFDRSFEVNLRAVIQVSQIVARGLIARGVPGAIVNVSSQCSQRAVTNHSVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTSMGQATWSDPHKAKTMLNRIPLGKFAEVEHVVNAILFLLSDRSGMTTGSTLPVEGGFWAC test_WT_idx000225 test +serotonin N[C@@H](CCC(=O)O)C(=O)O MEKKTIVLGVIGSDCHAVGNKILDHSFTNAGFNVVNIGVLSSQEDFINAAIETKADLICVSSLYGQGEIDCKGLREKCDEAGLKGIKLFVGGNIVVGKQNWPDVEQRFKAMGFDRVYPPGTSPETTIADMKEVLGVE test_WT_idx004468 test +nadph NCCC[C@H](N)C(=O)O MESVERKSESSYLGMRNMQPEQRLSLDPPRLRSTPQDELHDLLCVGFGPASLAIAIALHDALDPRLNKSASNIHAQPKICFLERQKQFAWHSGMLVPGSKMQISFIKDLATLRDPRSSFTFLNYLHQKGRLIHFTNLSTFLPARLEFEDYMRWCAQQFSDVVAYGEEVVEVIPGKSDPSSSVVDFFTVRSRNVETGEISARRTRKVVIAIGGTAKMPSGLPQDPRIIHSSKYCTTLPALLKDKSKPYNIAVLGSGQSAAEIFHDLQKRYPNSRTTLIMRDSAMRPSDDSPFVNEIFNPERVDKFYSQSAAERQRSLLADKATAYSVVRLELIEEIYNDMYLQRVKNPDETQWQHRILPERKITRVEHHGPQSRMRIHLKSSKPESEGAANDVKETLEVDALMVATGYNRNAHERLLSKVQHLRPTGQDQWKPHRDYRVEMDPSKVSSEAGIWLQGCNERTHGLSDSLLSVLAVRGGEMVQSIFGEQLERAAVQGHQLRAML test_MD_idx003652 test +alpha-d-galactose 1-phosphate CCn1/c(=N/N=c2/sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MIPRVAKFNFRLLSLALLGIQVARSAITYQNPTDLPGDVDYDFIVAGGGTAGLVVASRLSENPEWNVLVIEAGPSNKDVFETRVPGLSSELRPRFDWNYTTIPQDALGGRSLNYSRAKLLGGCSSHNGMVYTRCSRDDWDNYAEITGNQAFSWDSILPVMKRAEKFSKDSSHKPVKGHIDPSVHGGDGKLSVVASYTNASFNDLLLETAKELSGEFPFKLDMNDGRPLGLTWTQYTIDQRGERSSSATAYLEGTGNNVHVLVNTLVTRIVSAENGTDFRSVEFATDADSPKIQLRAKKEVIVSGGVINSPQILMNSGIGGREVLGANGIDTLVDNPSVGKNLSDQAATIIMLDTTLPITDYDVDAALIEWKKSHTGPLAQGGRLNHLTWVRLPDDKLDGLDPSSGENSPHIEFQFGQISHQLPPSGLTRFSFYRHCSPIPPLINLYTVSRGSISLSNNDPFSHPLIDLNMFGEEIDPAILREGIRSARRMLSSQAFKGFVGETVFPPSDATSDEDLDTFLKTSTFSYVHGVGTLSMSPQSASWGVVNPDFRVKGTSGLRVVDASVIPFAPAGHTQEPVYAFAEHASVLIAKSYS test_WT_idx006274 test +diacetyl N=C(O)OP(=O)(O)O MSAGKTVVIALGGNAMLQAKEKGDYDTQRKNVEIAASEIYKIHKAGYKVVLTSGNGPQVGAIKLQNQAAAGVSPEMPLHVCGAMSQGFIGYMMSQAMDNVFCANNEPANCVTCVTQTLVDPKDQAFTNPTKPVGRFYTEQEAKDLMAANPGKILREDAGRGWRVVVPSPRPLEIVEYGVIKTLIDNNVLVICTNGGGIPCKRENKVISGVDAVIDKDLATSLLAKTLNSDYLMILTDVLNACINYKKPDERKLEEIKLSEILALEKDGHFAAGSMGPKVRAAIEFTQATGKMSIITSLSTAVDALNGKCGTRIIKD test_WT_idx009895 test +nadph CC(=O)CC(C)=O MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFARTTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGKRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG test_WT_idx001338 test +naringenin 7-o-beta-d-glucoside O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21 MSILTLLLYTSITSPVLYLLLNLRTRHPNRLPPGPTPWPIVGNLPHLGTIPHHSLARLAVKYGPLMHLRLGFVDVVVAASASVAAQFLKTNDAIFASRPPNSGAKHIAYNYQDLVFAPYGPRWRMLRKICSVHLFSAKALDDFRHIRQEEVAILTRALIGAGESTVKLGQLLNVCTTNALARVMLGRRVFGDTGDLKADEFKDMVVQLMVLAGEFNIGDFIPALDWLDMQGITKKMKKLHAQFDSFLNAILEEHKSRHGRTSGHGDLLSTLIALKDDADGEGGKLSDIEIKALLLNLFVAGTDTSSSTVEWAIAELIRHPRMLKQAQEEMDNVVGRDRLVSESDLSQLPFLQAIVKETFRLHPSTPLSLPRISSENCEVDGYHIPKGSTLLVNVWAIARDPKMWADPLEFRPTRFLPGGEKPNVDVKGNDFEVIPFGAGRRICVGISLGLRMVQLLVATLVQTFDWELANGLKPEKLNMNEAYGLTLQREEPLVVHPKPRLAPHVYESG test_WT_idx006929 test +beta-d-glucose C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O MAQRRPAGKKIPFQKDSFLQQFEKLAQSRKHHVLLESARGGRYSIAGLDPIATVKGKDGITTIKHGDEMLFKEGDPLRAFHSWFKTLETETNHEFPDFQGGAIGFLSYDYARYIENFKMLSLDDLETPDIYFLVFDDIAVYDHQEESLWLITHVNGSDQETADVKLSELEQMWLTELPAVTSREMKPETAGSFAAPFTEDGFSQAVEKIKQYIASGDVFQVNLSIRQSQSLSVHPYQIYKTLREVNPSPYMAYLETPDFQIICGSPELLVSKKGKLLETRPIAGTRSRGKTNEEDEALANELIHNEKERAEHVMLVDLERNDLGRVSRYGSVRVNEFMAIEKYSHVMHIVSNVQGELQDGYDAVDIIHAVFPGGTITGAPKVRTMEIIEELEPTRRGLYTGSIGWFGYNHDLQFNIVIRTIYATGGQAFMQSGAGVVIDSVPKHEYKESFKKAFAMQRALELSEEETKIR test_WT_idx002546 test +d-homoserine CSCC[C@H](N)C(=O)O MAKHLFTSESVSEGHPDKIADQISDAVLDAILEQDPKARVACETYVKTGMVLVGGEITTSAWVDVEEITRNTVREIGYVHSDMGFDANSCAVLSAIGKQSPDIKQGVDRADPLEQGAGDQGLMFGYATNETDVLMPAPITYAHRLVQRQAEVRKNGTLPWLRPDAKSQVTFQYDDGKIVGIDAVVVSTQHSEEIDQKSLQEAVMEEIIKPILPAEWLTSATKFFINPTGRFVIGGPMGDCGLTGRKIIVDTYGGMARHGGGAFSGKDPSKVDRSAAYAARYVAKNIVAAGLADRCEIQVSYAVGVAEPTSIMVETFGTEKVPSEQLTLLVREFFDLRPYGLIQMLDLLHPIYKETAAYGHFGREHFPWEKTDKAQLLRDAAGLK test_MD_idx005784 test +p-nitrophenyl caproate Cc1cccc(O)c1O MNVKISHTAEVQNFLEEASGLHNDAGNPRTKALIYRILRDSVNIIEDLAVTPEEFWKAVNYLNVLGARQEAGLVVAGLGLEHYLDLLMDAEDEQAGKSGGTPRTIEGPLYVAGAPLSEGEARLDDGVDPGVTLFMQGRVFNTAGEPLAGAVVDVWHANTGGTYSYFDPAQSEFNLRRRIVTDADGRYRFRSIVPSGYGCPPDGPTQQLLDQLGRHGQRPAHVHFFISAPDHRHLTTQINLDGEKYLHDDFAYATRDELIAKITFSDDQQRAAAYGVSGRFAEIEFDFTLQSSAQPEEQQRHERVRALED test_WT_idx006503 test +cephaloridine [O-]P([O-])[O-] MLPKLVITHRVHDEILQLLAPHCELMTNQTDSTLTREEILRRCRDAQAMMAFMPDRVDADFLQACPELRVVGCALKGFDNFDVDACTARGVWLTFVPDLLTVPTAELAIGLAVGLGRHLRAADAFVRSGEFQGWQPQFYGTGLDNATVGILGMGAIGLAMADRLQGWGATLQYHEAKALDTQTEQRLGLRQVACSELFASSDFILLALPLNADTQHLVNAELLALVRPGALLVNPCRGSVVDEAAVLAALERGQLGGYAADVFEMEDWARADRPRLIDPALLAHPNTLFTPHIGSAVRAVRLEIERCAAQNIIQVLAGARPINAANRLPKAEPAAC test_WT_idx007323 test +geraniol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSSRQPFVRLNDGHCIPALGFGTYKPIEVPKSKSLEAANLAIGVGYRHIDTAYAYQIEEEIGQAIQSNIKAGIVKREDMFITTKLWCTCFQPELVRPSLEKSLKKLQLEHVDLFIMHYPVPMKAGDNDFPLDEQGKLLLDTVDFCATWEALEKCKDAGLVKSIGVSNFNHRQLERILNKPGLKYKPVCNQVECHVYNNQSKLLDYCKSKDIVLVAFGALGTQRYKEWVDQDSPVLLNDPVLCGVAKKNKRSPALIALRYLVQRGVVPLAQSFYESEMKENLQVFEFQLSPEDMKILDGLNKNFRYLPAQFFADHPEYPFSEEY test_WT_idx000560 test +cefsulodin O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1 MDSSASVVFMRFAPPGEETALPPRRATPGSVAYDLFPSEEMDIEPMGLAKISTGYGIDKFPDGCYGQIVSRSGMTWKNNTSVPTGTIDVDYRGELKVILRNHSAEKSVPIRKGTSIAQLIFLRYCDVEEEQIVYINETTGERTIIDSSSKKDNKNQARSVRGTGGFGSTLNPNFTETTVSRNQQEENKKEELEEGEIVEMEGFIDIPFLEGFENILAEQSNETGVTYPNTNQDVEEKDTKNIDVVRELEAEFSSGIGSGSMDSSDSSDSSSSSSDSSDSSDSSDSESSDDSEGGDNKVRRIRRHQYHRRQLSYSDDVNGGGRNSEKMEMDRVTHIKTEHIKREDEPRYEERERYIHPRRMQVPKDYYCEQYEHYDAPAAAHHHRHHQHRHQHQRHFNQPRSNNSSDVTAYVNENSPTRPCRDRNSRFSERPNNGGYNRINSRYTTFDPYRYGARRGRGGVY test_MD_idx007684 test +4-methylsalicylate CC(O)=Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 MQPNDITFFQRFQDDILAGRKTITIRDESESHFKTGDVLRVGRFEDDGYFCTIEVTATSTVTLDTLTEKHAEQENMTLTELKKVIADIYPGQTQFYVIEFKCL test_WT_idx011617 test +idp N[C@@H](CCS)C(=O)O MAPIAGKKAKRGILERLNAGEVVIGDGGFVFALEKRGYVKAGPWTPEAAVEHPEAVRQLHREFLRAGSNVMQTFTFYASEDKLENRGNYVAEKISGQKVNEAACDIARQVADEGDALVAGGVSQTPSYLSCKSETEVKKIFHQQLEVFMKKNVDFLIAEYFEHVEEAVWAVEALKTSGKPIAATMCIGPEGDLHGVSPGECAVRLVKAGAAIVGVNCHFDPSTSLQTIKLMKEGLEAARLKAYLMSHALAYHTPDCGKQGFIDLPEFPFGLEPRVATRWDIQKYAREAYNLGVRYIGGCCGFEPYHIRAIAEELAPERGFLPPASEKHGSWGSGLDMHTKPWIRARARKEYWQNLRIASGRPYNPSMSKPDAWGVTKGAAELMQQKEATTEQQLRALFEKQKFKSAQ test_WT_idx008138 test +nadp+ N=C(N)NCCC[C@H](N)C(=O)O MSTEKTKLGVHSEAGKLRKVMVCSPGLAHQRLTPSNCDELLFDDVIWVNQAKRDHFDFVTKMRERGIDVLEMHNLLTETIQNPEALKWILDRKITADSVGLGLTSELRSWLESLEPRKLAEYLIGGVAADDLPASEGANILKMYREYLGHSSFLLPPLPNTQFTRDTTCWIYGGVTLNPMYWPARRQETLLTTAIYKFHPEFANAEFEIWYGDPDKDHGSSTLEGGDVMPIGNGVVLIGMGERSSRQAIGQVAQSLFAKGAAERVIVAGLPKSRAAMHLDTVFSFCDRDLVTVFPEVVKEIVPFSLRPDPSSPYGMNIRREEKTFLEVVAESLGLKKLRVVETGGNSFAAEREQWDDGNNVVCLEPGVVVGYDRNTYTNTLLRKAGVEVITISASELGRGAGGGHCMTCPIVRDPIDY test_MD_idx001938 test +dctp O=S([O-])[O-] MVPLVAVVSGPRAQLFACLLRLGTQQVGPLQLHTGASHAARNHYEVLVLGGGSGGITMAARMKRKVGAENVAIVEPSERHFYQPIWTLVGAGAKQLSSSGRPTASVIPSGVEWIKARVTELNPDKNCIHTDDDEKISYRYLIIALGIQLDYEKIKGLPEGFAHPKIGSNYSVKTVEKTWKALQDFKEGNAIFTFPNTPVKCAGAPQKIMYLSEAYFRKTGKRSKANIIFNTSLGAIFGVKKYADALQEIIQERNLTVNYKKNLIEVRADKQEAVFENLDKPGETQVISYEMLHVTPPMSPPDVLKTSPVADAAGWVDVDKETLQHRRYPNVFGIGDCTNLPTSKTAAAVAAQSGILDRTISVIMKNQTPTKKYDGYTSCPLVTGYNRVILAEFDYKAEPLETFPFDQSKERLSMYLMKADLMPFLYWNMMLRGYWGGPAFLRKLFHLGMS test_WT_idx007987 test +nad+ O=P([O-])([O-])[O-] MLLKNAVQLICYPDRIGNNLKDLYTVVDTHLSEAIGGLHILPFFPSNADGGFSPLTHKEVDPKVGTWDDIEAFTAKYDLCVDLTVNHISDESPEFTDFIANGFDSEYADLFVHVDKFGEISPDDMAKIHIRKEKEPFREVTLSDGTKTRVWCTFTEQQIDLNYESDLAYQLMESYIGFLTSKGVNLLRLDAFGYTTKRIGTSCFLVEPEVYQILDWVNQVALKHGAECLPEVHDHTSYQYAISRRNMHPYGFALPPLLLYSLLDANSTYLKNWLRMCPRNMVTVLDTHDGICIPDVEGVLPDEKIKVLIDNIDARSADPIMRRSAANIHSVGAIYQLTCTFYDALMQNDDAYIAARAIQFFTPGIPQVYYVGLLAGCNDHELMEQSGELRDINRHYYTLEEVEQDIQKPVVQRLLSLMKFRSNYPAFDGHFELNYSNNSSVAMAWRHGDYYCHLFVDLNFKTVKVTYTDVETGETRHLEC test_WT_idx002307 test +acetyl-coa N[C@@H](CCCC(=O)O)C(=O)O MAEKTQRIGIFDSGLGGTTVLKELINSLPNEDYIYYGDNGNFPYGSGKTKNELQKLTERILDFFVKNNCKLVIVACNTASTAAIDYLREKFSLPIIGIIEAGVKIASKNTKNKNIAVISTKFTAESHGYKNKAKMLDSELNVKEIACIEFAQMIETGWDTFDNRKELLNKYLSEIPKNADTLVLGCTHYPLIREDIEKNIKIKVVDPAVEIVERTIQTLTSLNLLNDKKERGRIIFFVTGETYHFKPTAEKFLGKEIEIYRIPK test_WT_idx013409 test +4-tert-butylcatechol N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MNDRADFVVPDITTRKNVGLSHDANDFTLPQPLDRYSAEDHATWATLYQRQCKLLPGRACDEFMEGLERLEVDADRVPDFNKLNQKLMAATGWKIVAVPGYIPDDVFFEHLANRRFPVTWWLREPHQLDYLQEPDVFHDLFGHVPLLINPVFADYLEAYGKGGVKAKALGALPMLARLYFYTVEFGLINTPAGMRIYGAGILSSKSESIYCLDSASPNRVGFDLMRIMNTRYRIDTFQKTYFVIDSFKQLFDATAPDFAPLYLQLADAQPWGAGDVAPDDLVLNAGDRQGWADTEDV test_MD_idx003781 test +(2r,3s)-3-isopropylmalate O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1 MKTYKGYLIDLDGTMYNGTEKIEEACEFVRTLKDRGVPYLFVTNNSSRTPKQVADKLVSFDIPATEEQVFTTSMATAQHIAQQKKDASVYVIGEEGIRQAIEENGLTFGGENADFVVVGIDRSITYEKFAVGCLAIRNGARFISTNGDIAIPTERGLLPGNGSLTSVLTVSTGVQPVFIGKPESIIMEQAMRVLGTDVSETLMVGDNYATDIMAGINAGMDTLLVHTGVTKREHMTDDMEKPTHAIDSLTEWIPYI test_WT_idx010814 test +1-deoxy-d-xylulose 5-phosphate COc1cc(C=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)O)ccc1O MPVDVASPAGKTVCVTGAGGYIASWIVKILLERGYTVKGTVRNPDDPKNTHLRELEGGKERLILCKADLQDYEALKAAIDGCDGVFHTASPVTDDPEQMVEPAVNGAKFVINAAAEAKVKRVVITSSIGAVYMDPNRDPEAVVDESCWSDLDFCKNTKNWYCYGKMVAEQAAWETAKEKGVDLVVLNPVLVLGPPLQPTINASLYHVLKYLTGSAKTYANLTQAYVDVRDVALAHVLVYEAPSASGRYLLAESARHRGEVVEILAKLFPEYPLPTKCKDEKNPRAKPYKFTNQKIKDLGLEFTSTKQSLYDTVKSLQEKGHLAPPPPPPSASQESVENGIKIGS test_WT_idx001572 test +h2o2 O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O MRKITQAISAVCLLFALNSSAVALASSPSPLNPGTNVARLAEQAPIHWVSVAQIENSLAGRPPMAVGFDIDDTVLFSSPGFWRGKKTFSPESEDYLKNPVFWEKMNNGWDEFSIPKEVARQLIDMHVRRGDAIFFVTGRSPTKTETVSKTLADNFHIPATNMNPVIFAGDKPGQNTKSQWLQDKNIRIFYGDSDNDITAARDVGARGIRILRASNSTYKPLPQAGAFGEEVIVNSEY test_WT_idx003061 test +sepiapterin O=O MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTRDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL test_MD_idx000819 test +salicoyl-coa N[C@@H](CCSC[C@H](N)C(=O)O)C(=O)O MPIKRLDTVVVNTGSQNDQHSASVPPVYLSTTFKVDLNNEDAQNYDYSRSGNPTRSVLQHQIGKLYRVPQENVLAVSSGMTTLDVILRGLVLLNGTDNHTPTIIAGDDLYGGTQRLLNFFKQQSHAVSVHVDTSDFEKFKTVFQSLDKVDCVLLESPTNPLCKVVDIPRILRFVKCISPDTTVVVDNTMMSGLNCNPLQLNPGCDVVYESATKYLNGHHDLMGGVIISKTPEIASKLYFVINSTGAGLSPMDSWLLVRGLKTLGVRLYQQQRNAMILAHWLENSCGFKPTRTNKATKTRFVGLRSNPDFKLHKSFNNGPGAVLSFETGSFEHSKRLVSSKKLSIWAVTVSFGCVNSLLSMPCKMSHASIDPELRKERDFPEDLVRLCCGIENIVDLKKDLLAAMVDADIIEVRENGKYLFNKLNKNLAVNTTIDDLHKPLSIYEEFYNQDLIRKDSELNIKSSKL test_WT_idx013291 test +d-fructose NCCCCCN MGYNEQERAFIEWYPRGYGVGFKVKRRLFETQTEYQRLEIYETEGFGKLLVLDGTVQLVEVGEESYHEVLVHPVMLAHPNPRKVLVIGGGDGGTLREVLRHDTVEKAIMVEIDEGVVEASYLYLDVAKDLLDRLIKKEEPRAELIIGDGVKYLRETDERFDVIIVDSTDPVGPAKLLFSEEFYRDAYEKLNEKGLYVTQAGSVYLFTNELLDAYKAMKKVFDRVYYFSFPVIGYASPWSFLVGVKGDVDFTRIDLERAKKLDLYYYDPERHETLFQMPRYVRKLLEGQ test_WT_idx009039 test +4-methyl-2-oxopentanoate C[C@H](N)C(=O)O MAKRIVEPFRIKMVEKIRVPSREEREAALKEAGYNPFLLPSSAVYIDLLTDSGTNAMSDHQWAAMITGDEAYAGSRNYYDLKDKAKELFNYDYIIPAHQGRGAENILFPVLLKYKQKEGKAKNPVFISNFHFDTTAAHVELNGCKAINIVTEKAFDSETYDDWKGDFDIKKLKENIAQHGADNIVAIVSTVTCNSAGGQPVSMSNLKEVYEIAKQHGIFVVMDSARFCENAYFIKARDPKYKNATIKEVIFDMYKYADALTMSAKKDPLLNIGGLVAIRDNEEIFTLARQRCVPMEGFVTYGGLAGRDMAAMVQGLEEGTEEEYLHYRIGQVKYLGDRLREAGIPIQYPTGGHAVFVDCKKLVPQIPGDQFPAQAVINALYLESGVRAVEIGSFLLGRDPATGEQKHADMEFMRLTIARRVYTNDHMDYIADALIGLKEKFATLKGLEFEYEPPVLRHFTARLKPIE test_WT_idx004095 test +(1r,2s,4s)-neoisodihydrocarveol O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MNPFHDLEPGPDVPEVVYAIIEIPKGSRNKYELDKKTGLLKLDRVLYSPFFYPVDYGIIPRTWYEDDDPFDIMVIMREPVYPLTIIEARPIGLFKMIDSGDKDYKVLAVPVEDPYFKDWKDIDDVPKAFLDEIAHFFKRYKELQGKEIIVEGWEGAEAAKREILRAIEMYKEKFGKKE test_WT_idx012299 test +cephapirin N=C(O)c1ccccc1 MGIKLPTLEDLREISKQFNLDLEDEELKSFLQLLKLQLESCERLDSLPDYTPRVKYQRTLGRPPMKEENPYGALVWITSIKGKEEGKLKGKRICIKDNVMIAGIPMLNGSKMLEGFVPHMDATVVSRILDEAGEIVAKTTCEDLCFSGGSHTSYPWPVLNPRNPEYMAGGSSSGSAVAVASGYCDMAVGGDQGGSIRIPSSWVGIYGLKPTHGLVPYTGAFSIEPTLDHLGPMANTVKDVALLLEVIAGRDELDSRQPDSLPPPPVKPYSKLIDGDVKDMKVGIVKEGFNWSNSEKDVDELVLDSAKKLEDYGIKVEDTSIPLHRMGLDIWTPIAIEGATATMILGSGVGWGRKGLFETQIADFFGNSLKSRARDLPNTVKGVLMLGYLMIKMYNNRYYAKARNLSIVLKEAYDSALRKYDALIMPTTPMKAMRYKSEPGFDEYFIMALGMINNTAPFDVTGHPAMNIPVGYSNGLPVGLMIIGRHFEEDKVLKLANVFERIKK test_MD_idx007350 test +nadp+ Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MTNKVVILGSTNVDQFLTVERYAQPGETLHVEEAQKAFGGGKGANQAIATARMQADTTFITKIGTDGVADFILEDFKVAHIDTSYIIKTAEAKTGQAFITVNAEGQNTIYVYGGANMTMTPEDVINAKDAIINADFVVAQLEVPIPAIISAFEIAKAHGVTTVLNPAPAKALPNELLSLIDIIVPNETEAELLSGIKVTNEQSMKDNANYFLSIGIKTVLITLGKQGTYFATKNQSQHIEAYKVNAIDTTAAGDTFIGAFVSRLNKSQDNLADAIDFGNKASSLTVQKHGAQASIPLLEEVNQV test_WT_idx009559 test +menadione COc1ccc(CO)cc1O MSFGALRQLLLIACLALPSLAATNLPTADFDYVVVGAGNAGNVVAARLTEDPDVSVLVLEAGVSDENVLGAEAPLLAPGLVPNSIFDWNYTTTAQAGYNGRSIAYPRGRMLGGSSSVHYMVMMRGSTEDFDRYAAVTGDEGWNWDNIQQFVRKNEMVVPPADNHNTSGEFIPAVHGTNGSVSISLPGFPTPLDDRVLATTQEQSEEFFFNPDMGTGHPLGISWSIASVGNGQRSSSSTAYLRPAQSRPNLSVLINAQVTKLVNSGTTNGLPAFRCVEYAEQEGAPTTTVCAKKEVVLSAGSVGTPILLQLSGIGDENDLSSVGIDTIVNNPSVGRNLSDHLLLPAAFFVNSNQTFDNIFRDSSEFNVDLDQWTNTRTGPLTALIANHLAWLRLPSNSSIFQTFPDPAAGPNSAHWETIFSNQWFHPAIPRPDTGSFMSVTNALISPVARGDIKLATSNPFDKPLINPQYLSTEFDIFTMIQAVKSNLRFLSGQAWADFVIRPFDPRLRDPTDDAAIESYIRDNANTIFHPVGTASMSPRGASWGVVDPDLKVKGVDGLRIVDGSILPFAPNAHTQGPIYLVGKQGADLIKADQ test_WT_idx000995 test +beta-d-glucose 1-phosphate O=C([O-])/C=C/c1ccccc1 MEAVNDQAQEFIFRSKLPDIHIPNHLPLHTYCFENLSRFKDNPCLINGPTGEIHTYAEVELTSRKVASGLSKLGIKQGDVILLLLQNSPEFVFAFLGASIIGAISTTANPFYTPAEVAKQATASKAKLIITQAVYAEKVQQFVKENDHVKIVTVDSPPENYLHFSELTNSDEDDIPAVEINPDDVVALPYSSGTTGLPKGVMLTHKGLVTSVAQQVDGENPNLYFHEKDVILCVLPLFHIYSLNSVLLCGLRVGSAILLMQKFEIVTLMELVQKYKVTIAPFVPPVVLAVAKCPVVDKYDLSSIRTVMSGAAPMGKELEDTVRAKLPNAKLGQGYGMTEAGPVLSMCLAFAREPFEIKSGACGTVVRNAEMKIVDPDTGRSLPRNQAGEICIRGSQIMKGYLNDPEATERTIDNDGWLHTGDIGYIDDDDELFIVDRLKELIKYKGFQVAPAELEAMLIAHPDISDCAVVPMKDEAAGEVPVAFVVRANGSKITEDEIKQYISKQVVFYKRISRVFFTESIPKAPSGKILRKDLRARLATGDLPH test_WT_idx013869 test +glycolate CC(=O)C(=O)[O-] MHVATSVIEDQPLRATPAEGETLYEFSQSPLLERQSRQESNARSYPRRIPLALKKARGLLVEDVEGRTFIDCLAGAGTLALGHNHPVVIEAIRQVLADELPLHTLDLTTPVKDQFVQDLFGLLPPALAAEAKIQFCGPTGTDAVEAALKLVRTATGRSTILSFQGGYHGMSQGALGLMGNLGPKKPLGAVLSTGVQFLPYPYDYRCPFGLGGEAGVKANLHYLENLLNDPEGGVQLPAAVIVEVVQGEGGVVPADLDWLRGLRRITEQAGVALIVDEIQSGFARTGRMFAFEHAGIVPDVVVLSKAIGGSLPLAVVVYREWLDKWQPGAHAGTFRGNQMAMAAGSAVMRYLKEHDLAAHAAAMGERLAEHLRILQRDYPQLGDIRGRGLMLGVEIVDPQGEADALGHPPTDGALASRVQRECLRRGLILELGGRHGSVVRFLPPLIIGAEQIDEVARRFARALGAALAG test_WT_idx002516 test +nadp+ O=P(O)(O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O MTQFNPVDHPHRRYNPLTGQWILVSPHRAKRPWQGAQETPAKQVLPAHDPDCFLCAGNVRVTGDKNPDYTGTYVFTNDFAALMSDTPDAPESHDPLMRCQSARGTSRVICFSPDHSKTLPELSVAALTEIVKTWQEQTAELGKTYPWVQVFENKGAAMGASNPHPHGQIWANSFLPNEAEREDRLQKEYFAEQKSPMLVDYVQRELADGSRTVVETEHWLAVVPYWAAWPFETLLLPKAHVLRITDLTDAQRSDLALALKKLTSRYDNLFQCSFPYSMGWHGAPFNGEENQHWQLHAHFYPPLLRSATVRKFMVGYEMLAETQRDLTAEQAAERLRAVSDIHFRESGV test_MD_idx001556 test +2-hydroxy-2,4-pentadienoate N[C@H](CCC(=O)O)C(=O)O MDNRPIGVMNSGLGGLSVVRVIQQKLPNEEVIFVGDQGHFPYGTKDQAEVRQLALSIGAFLLKHDVKMMVVACNTATAAALPALQAALPIPVIGVIEPGARAALAQDKKGPIGVIATTATTTAGAYPATIERLAPGTPVIAKATQPMVEIVEHGQTGTAKAQEVVSEQLMTFKEHPVKTLIMGCTHFPFLAPEISKAVGPTVALVDPAKETVATAKSWLEQHQAMGNHAHPNYHLYSTGNLPDLRAGVNKWLLSGHFDLGTAQIEEGD test_MD_idx008587 test +atp O=C(O)C(=O)Cc1ccccc1 MTKIAMYNVSPIEVPYIEDWAKKNDVEIKTTDQALTSATVDLAEGCSSVSLKPLGPVDEEVVYQKLSEYGVKCIGLRIVGFNTINFDWTKKYNLLVTNVPVYSPRAIAEMTVTQAMYLLRKIGEFRYRMDHDHDFTWPSNLISNEIYNLTVGLIGVGHIGSAVAEIFSAMGAKVIAYDVAYNPEFEPFLTYTDFDTVLKEADIVSLHTPLFPSTENMIGEKQLKEMKKSAYLINCARGELVDTGALIKALQDGEIAGAGLDTLAGESSYFGHTGLTDSEIPEDYKTLAKMPNVVITPHSAFYTETSIRNMVQICLTDQLTIAKGGRPRSIVNL test_WT_idx005588 test +nadph O=Cc1ccccn1 MPIVSGFKVGPIGFGLMGLTWKPKQTPDEEAFEVMNYALSQGSNYWDAGEFYGVDPPTSNLDLLARYFEKYPENANKVFLSVKGGLDFKTLVPDGNPDFVSKSVENVIAHLRGTKKLDLFQCARVDPNVPIETTMKTLKGFVDSGKISCVGLSEVSAETIKRAHAVVPIAAVEVEYSLFSRDIETNGIMDICRKLSIPIIAYSPFCRGLLTGRIKTVEDLKEFAKSFPFLEYLDRFSPDVFAKNLPFLQAVEQLAKKFGMTMPEFSLLFIMASGNGLVIPIPGSTSVSRTKSNLNALNKSLSPEQFKEAKEVLSKYPIYGLRYNEQLAGTLSV test_WT_idx000899 test +chorismate O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MTTKQICFADRCFNFAFGEHVLESVESYIPRDEFDQYIMISDSGVPDSIVHYAAEYFGKLAPVHILRFQGGEEYKTLSTVTNLQERAIALGANRRTAIVAVGGGLTGNVAGVAAGMMFRGIALIHVPTTFLAASDSVLSIKQAVNLTSGKNLVGFYYPPRFVFADTRILSESPPRQVKAGMCELVKNMLILENDNKEFTEDDLNSANVYSPKQLETFINFCISAKMSVLSEDIYEKKKGLIFQYGHTIGHAIELAEQGGITHGEAIAVGMIYAAKIANRMNLMPEHDVSAHYWLLNKIGALQDIPLKSDPDSIFHYLIHDNKRGYIKLDEDNLGMILLSGVGKPAMYNQTLLTPVRKTLIKEVIREGL test_MD_idx008311 test +met-gly-met-met OC[C@H]1O[C@@H](n2cnc3c(O)nc(O)nc32)[C@H](O)[C@@H]1O MAVPENVVGTIKQSSPPKKVIIDTDPGIDDAMAIFFALKSPELDVIALTTIYGNVRTPTATVNALHLLEFAGREDIPVSEGFRTSLRGELKERIADFVHGADGLGNTYPTLSDRKPIDTFAPDYLIQKVNEFPGEITIVALGPLTNLAAAVECDPTFAKKVGQIIILGGAFQVNGNVNPAAEANIYGDPEAADIIFTCGADILVVGINITHQVYWTGKDLEDLGRSDSKFGKYLYAASHFYATYHREAADIDAIYLHDPATMVAAVDPSLMTYATGAVRVQKDGICKGLTLFNNSNKVWHDPTDWCGIPPVKVAVTVDRERVASLLKERLTAP test_MD_idx007106 test +nadh N=C([O-])NC(=O)O MNLTITHSLMTSTVLEQQAPLNLASFKHAYAYCSDPKDVLREIYHRIDIAGTHPVWISLLPLNVALDMLEQAMARKARGEELPLFGIPFGVKDNIDVFGLPTTAGCPEFSYMPQSHAFVVEQLIAAGAIPIGKTNLDQFATGLNGTRSPYGIPTCVFDERYISGGSSSGSAVAVGSGFVPFSLGTDTAGSGRVPAAFNNLVGIKPTKGTISTRGLVPAARSLDCISIFAHSVDDALTVARIASAYDAADSFSRQVQSSTWTERKWPARFTFGVPSASQLKFFDDMQAEGLFEEAIRKLEKMGGQCVRFDYTPFQETAELLYSGPWVAERLAAIQSFTDEHPGAIHPVVRDIILSAQDMSAADAFRGSYRLSELNRRTQALWQQIDVMLLPTAPTIYTVEDMLTDPVCLNSNLGFYTNFVNLMDLSAIAVPAGFRPDGLPFGITFIGQAFEDGTIASLGKAFMARDREESPWEALQESAIRIAVVGAHLSGQPLNHQLTGRGGTLHATTKTSAGYALYAINDSNPPKPGLLRDRNAAGYIEVEIWELSATAFGYFVAEIPPPLGIGTLTLEDGSQAKGFVCEPYAIEHATDITHYGGWRAYLADQ test_WT_idx011745 test +d-erythrose O=C(O)C(=O)Cc1ccccc1 MKIFAYGIRDDEKPSLEEWKAANPEIEVDYTQELLTPETAKLAEGSDSAVVYQQLDYTRETLTALANVGVTNLSLRNVGTDNIDFDAAREFNFNISNVPVYSPNAIAEHSMLQLSRLLRRTKALDAKIAKRDLRWAPTTGREMRMQTVGVIGTGHIGRVAINILKGFGAKVIAYDKYPNAELQAEGLYVDTLDELYAQADAISLYVPGVPENHHLINADAIAKMKDGVVIMNAARGNLMDIDAIIDGLNSGKISDFGMDVYENEVACSMKIGLVKNSPDAKIADLIARENVMITPHTAFYTTKAVLEMVHQSFDAAVAFAKGEKPAIAVEY test_WT_idx000633 test +atp CC(=O)[C@@H](C)O MKAVLWYDKKDVRVEEIEEPKVKENAVKIKVKWCGICGSDLHEYLGGPIFIPVGTPHPLSKSTAPVVLGHEFSGEVVEIGSKVTKFKAGDRVIVEPIVACGKCPACLEGKYNLCEALGFHGLCGSGGGFAEYTVFPEDFVHKIPDTMDYEKAALVEPMAVALHSLRVGNFTTGNTALVLGAGPIGLATIQCLKASGARIVIVFQRKSVRQEYAKKFGADVVLDPNEVDVIEEIKKLTGGVGVDTSFETTGANVGINTAIQALKYEGTAVITSVWEKNAEINPNDLVFTEKKVVGTLAYRHEFPSTIALMNDGRIKTDGYITKRIALEDIVKEGFETLTGPEKKKHVKIIVTPDKSLL test_WT_idx005718 test +nadh N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSSGIHVALVTGGNKGIGLAIVRDLCRLFSGDVVLTARDVTRGQAAVQQLQAEGLSPRFHQLDIDDLQSIRALRDFLRKEYGGLDVLVNNAGIAFKVADPTPFHIQAEVTMKTNFFGTRDVATELLPLIKPQGRVVNVSSIMSVRALKSCSPELQQKFRSETITEEELVGLMNKFVEDTKKGVHQKEGWPSSAYGVTKIGVTVLSRIHARKLSEQRKGDKILLNACCPGWVRTDMAGPKATKSPEEGAETPVYLALLPPDAEGPHGQFVSEKRVEQW test_MD_idx000048 test +nad+ OC1C(O)C(O)C(O)C(O)C1O MSLRIGVIGTGAIGKEHINRITNKLSGAEIVAVTDVNQEAAQKVVEQYQLNATVYPNDDSLLADENVDAVLVTSWGPAHESSVLKAIKAQKYVFCEKPLATTAEGCMRIVEEEIKVGKRLVQVGFMRRYDSGYVQLKEALDNHVIGEPLMIHCAHRNPTVGDNYTTDMAVVDTLVAEIDVLHWLVNDDYESVQVIYPKKSKNALPHLKDPQIVVIETKGGIVINAEIYVNCKYGYDIQCEIVGEDGIIKLPEPSSISLRKEGRFSTDILMDWQRRFVAAYDVEIQDFIDSIQKKGEVSGPTAWDGYIAAVTTDACVKAQESGQKEKVELKEKPEFYQSFTTVQN test_MD_idx000034 test +nadp+ N[C@H](CC(=O)O)C(=O)O MKTIGILGGMGPLATAELFRRIVIKTPAKRDQEHPKVIIFNNPQIPDRTAYILGKGEDPRPQLIWTAKRLEECGADFIIMPCNTAHAFVEDIRKAIKIPIISMIEETAKKVKELGFKKAGLLATTGAIVSGVYEKEFSKYGVEIMTPTEDEQKDVMRGIYEGVKAGNLKLGRELLLKTAKILEERGAECIIAGCTEVSVVLKQDDLKVPLIDPMDVIAEVAVKVALEK test_MD_idx002259 test +cyanuric acid O=CCCO MNFHHLAYWQDKALSLAIENRLFINGEYTAAAENETFETVDPVTQAPLAKIARGKSVDIDRAMSAARGVFERGDWSLSSPAKRKAVLNKLADLMEAHAEELALLETLDTGKPIRHSLRDDIPGAARAIRWYAEAIDKVYGEVATTSSHELAMIVREPVGVIAAIVPWNFPLLLTCWKLGPALAAGNSVILKPSEKSPLSAIRLAGLAKEAGLPDGVLNVVTGFGHEAGQALSRHNDIDAIAFTGSTRTGKQLLKDAGDSNMKRVWLEAGGKSANIVFADCPDLQQAASATAAGIFYNQGQVCIAGTRLLLEESIADEFLALLKQQAQNWQPGHPLDPATTMGTLIDCAHADSVHSFIREGESKGQLLLDGRNAGLAAAIGPTIFVDVDPNASLSREEIFGPVLVVTRFTSEEQALQLANDSQYGLGAAVWTRDLSRAHRMSRRLKAGSVFVNNYNDGDMTVPFGGYKQSGNGRDKSLHALEKFTELKTIWISLEA test_WT_idx007275 test +l-homoserine O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1 MNLSLSDLHRQVSRLVQQESGDCTGKLRGNVAANKETTFQGLTIASGARESEKVFAQTVLSHVANIVLTQEDTAKLLQSTVKHNLNNYELRSVGNGNSVLVSLRSDQMTLQDAKVLLEAALRQESGARGHVSSHSHSVLHAPGTPVREGLRSHLDPRTPPLPPRERPHTSGHHGAGEARATAPSTVSPYGPEARAELSSRLTTLRNTLAPATNDPAYLQACGGEKLNRFRDIQCCRQTAVRADLNANYIQVGNTRTIACQYPLQSQLESHFRMLAENRTPVLAVLASSSEIANQRFGMPDYFRQSGTYGSITVESKMTQQVGLGDGIMADMYTLTIREAGQKTISVPVVHVGNWPDQTAVSSEVTKALASLVDQTAETKRNMYESKGSSAVADDSKLRPVIHCRAGVGRTAQLIGAMCMNDSRNSQLSVEDMVSQMRVQRNGIMVQKDEQLDVLIKLAEGQGRPLLNS test_MD_idx001736 test +3,4-hexanedione N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAPKAKIVLVGSGMIGGVMATLIVQKNLGDVVLFDIVKNMPHGKALDTSHTNVMAYSNCKVSGSNTYDDLAGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKKNCPNAFIIVVTNPVDVMVQLLHQHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNAHIVGAHGNKMVLLKRYITVGGIPLQEFINNKLISDAELEAIFDRTVNTALEIVNLHASPYVAPAAAIIEMAESYLKDLKKVLICSTLLEGQYGHSDIFGGTPVVLGANGVEQVIELQLNSEEKAKFDEAIAETKRMKALA test_WT_idx000592 test +beta-d-glucose 1-phosphate CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS MQFEPLFNPKSVAVIGASDRKESVGYAVMNNMIKGGYKGNLYPVGRKPELFGKKCYAKIGQIEEKVDLAVIAIPAKFVPGVCIECGEAGVKGLIIITAGFAEAGEEGKKMCIEIQATCQKYNMRMIGPNCLGIINPRDGVNASFASVMPEAGGVAFISQSGALCTAILDWAANQHVGFSYFVSIGSSIDTDYADLFEFFAKDPKVTSILMYIESIKDAKKFVLRAREFAADKPIILLKAGKSSEGAAAAMSHTGSLAGNDAVYDAVFDRCGCIRVDSICDLWDCAHVLATQNIPQNNRLCIITNAGGPGVISTDRLVSVHGHLAKLSESTMNELNAFLSPFWSHSNPVDVLGDATAGVYQKTLDIVIKDPQIDGVVVVLTPQAMTDPVAVAKSLVEHGPYQKPVLASWMGQSEVEAGVKILEEGKIPNFETPERAVTAFGYIMRHPDIAAKLKEIPKYLDVQVDYEGAKKLIADVVADGRTTFTEYEGKMMFSKYGIPIKGMAKASTEDEAVAEAMKIGTPVVMKILSPDIMAKTDVGGVKVKLTTEEEIRKAYRDIMTSVKEKKPEARIHGVLLEKMVGFKYECIIGCKKDPLFGPVIVFGMGGVTVELYKDTNIALPPIGLQEADRLIDGTKISKLLRGYRGMPACDVEGLKKILVQFSKMIMDFPEISEVDINPLAVSYEEFLVLDAKIVLDKNMIGKEVPKYSHLVIQP test_MD_idx009151 test +16-hydroxyhexadecanoic acid CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MDRRGFNRRVLLGGAAAATSLSIAPEVAGAAPAAKGITARTAPAGGEVRHLKMYAEKLADGQMGYGFEKGKASVPGPLIEVNEGDTLHIEFTNTMDVRASLHVHGLDYEISSDGTAMNKSDVEPGGTRTYTWRTHKPGRRDDGTWRPGSAGYWHYHDHVVGTEHGTGGIRNGLYGPVIVRRKGDVLPDATHTIVFNDMTINNRKPHTGPDFEATVGDRVEIVMITHGEYYHTFHMHGHRWADNRTGILTGPDDPSRVIDNKITGPADSFGFQIIAGEGVGAGAWMYHCHVQSHSDMGFVGLFLVKKPDGTIPGYEPHEHGGATAKSGESGEPTGGAAAHEHEH test_MD_idx000419 test +5,6,7,8-tetrahydrofolate O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1 MPVAGSELPRRPLPPAAQERDAEPRPPHGELQYLGQIQHILRCGVRKDDRTGTGTLSVFGMQARYSLRDEFPLLTTKRVFWKGVLEELLWFIKGSTNAKELSSKGVKIWDANGSRDFLDSLGFSTREEGDLGPVYGFQWRHFGAEYRDMESDYSGQGVDQLQRVIDTIKTNPDDRRIIMCAWNPRDLPLMKLPPCHALCQFYVVNSELSCQLYQRSGDMGLGVPFNIASYALLTYMIAHITGLKPGDFIHTLGDAHIYLNHIEPLKIQLQREPRPFPKLRILRKVEKIDDFKAEDFQIEGYNPHPTIKMEMAV test_MD_idx004909 test +d-arabinono-1,4-lactone O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O MTISSAHPETEPKWWKEATIYQIYPASFKDSNNDGWGDMKGIASKLEYIKELGTDAIWISPFYDSPQDDMGYDIANYEKVWPTYGTNEDCFALIEKTHKLGMKFITDLVINHCSSEHEWFKESRSSKTNPKRDWFFWRPPKGYDAEGKPIPPNNWRSYFGGSAWTFDEKTQEFYLRLFCSTQPDLNWENEDCRKAIYESAVGYWLDHGVDGFRIDVGSLYSKVAGLPDAPVIDENSKWQLSDPFTMNGPRIHEFHQEMNKFIRNRVKDGREIMTVGEMRHATDETKRLYTSASRHELSELFNFSHTDVGTSPKFRQNLIPYELKDWKVALAELFRYVNGTDCWSTIYLENHDQPRSITRFGDDSPKNRVISGKLLSVLLVSLSGTLYVYQGQELGEINFKNWPIEKYEDVEVRNNYDAIKEEHGENSKEMKRFLEAIALISRDHARTPMQWSREEPNAGFSGPNAKPWFYLNESFREGINAEDESKDPNSVLNFWKEALRFRKAHKDITVYGYDFEFIDLDNKKLFSFTKKYDNKTLFAALNFSSDSIDFTIPNNSSSFKLEFGNYPRSEVDASSRTLKPWEGRIYISE test_WT_idx010986 test +d-fructose 1-phosphate CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccccc1O MAPLVKNHVEPPHAKILAIGTANPPNVYYQKDYPDFLFRVTKNEHRTDLREKFDRICEKSRTRKRYLYLTEEILNANPSIYTYGAPSLDVRQDMLNPEVPKLGQQAALKAIKEWGQPISKITHLIFCTASCVDMPGADFQLVKLLGLNPSVTRTMIYEAGCYAGATVLRLAKDFAENNEDARVLVVCAEITTVFFHGLTDTHLDILVGQALFADGASAVIVGANPEPEIESPLFEIVACRQTIIPNSEHGVVANIREMGFNYYLSGEVPKFVGGNVVDFLTKTFEKVDGKNKDWNSLFFSVHPGGPAIVDQVEEQLGLKEGKLRATRHVLSEYGNMGAPSVHFILDEMRKKSIEEGKATTGEGLEWGVVIGIGPGLTVETAVLRSESIPC test_WT_idx008249 test +2-oxoglutarate OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O MDNLLRHLKISKEQITPVVLVVGDPGRVDKIKVVCDSYVDLAYNREYKSVECHYKGQKFLCVSHGVGSAGCAVCFEELCQNGAKVIIRAGSCGSLQPDLIKRGDICICNAAVREDRVSHLLIHGDFPAVGDFDVYDTLNKCAQELNVPVFNGISVSSDMFYPNKIIPSRLEDYSKANAAVVEMELATLMVIGTLRKVKTGGILIVDGCPFKWDEGDFDNNLVPHQLENMIKIALGACAKLATKYA test_MD_idx005458 test +acetyl-coa CC(C)O MKVAVITGASRGIGEAIARALARDGYALALGARSVDRLEKIAHELMQEQGVEVFYHHLDVSKAESVEEFSKKVLERFGDVDVVVANAGLGYFKRLEELSEEEFHEMIEVNLLGVWRTLKAFLDSLKRTGGLALVTTSDVSARLIPYGGGYVSTKWAARALVRTFQIENPDVRFFELRPGAVDTYFGGSKPGKPKEKGYLKPDEIAEAVRCLLKLPKDVRVEELMLRSVYQRPEY test_WT_idx005058 test +hydroxylamine O=C(CO)[C@@H](O)[C@H](O)CO MKPSAVNQILQQTQHFFARFDVHLPPFAHFSPAVWQQLDRQPWQEVFDLKLGWDVTAFGDDDFARKGLTLFTLRNGSPGGKPYAKGYAEKIMHCREAQVTPMHFHWRKREDIINRGGGNLIVELHNADTRDGLAETAVTVTLDGCRQTHAAGSRLRLAPGESICLTPAIYHSFWGEEGFGDVLVGEVSTVNDDDNDNRFLQPLSRFSQIEEDQPPQWLLCHEYLRFIA test_WT_idx013603 test +cephalothin N=C(O)C[C@@H](N)C(=O)O MDTARIAVVGAGVVGLSTAVCISKLVPRCSVTIISDKFTPDTTSDVAAGMLIPHTYPDTPIHTQKQWFRETFNHLFAIANSAEAGDAGVHLVSGWQIFQSTPTEEVPFWADVVLGFRKMTEAELKKFPQYVFGQAFTTLKCECPAYLPWLEKRIKGSGGWTLTRRIEDLWELHPSFDIVVNCSGLGSRQLAGDSKIFPVRGQVLQVQAPWVEHFIRDGSGLTYIYPGTSHVTLGGTRQKGDWNLSPDAENSREILSRCCALEPSLHGACNIREKVGLRPYRPGVRLQTELLARDGQRLPVVHHYGHGSGGISVHWGTALEAARLVSECVHALRTPIPKSNL test_WT_idx007571 test +nad+ CSC[C@H](N)C(=O)O MAKRIVEPFRIKMVEKIRVPSREEREAALKEAGYNPFLLPSSAVYIDLLTDSGTNAMSDHQWAAMITGDEAFAGSRNYYDLKDKAKELFNYDYIIPAHQGRGAENILFPVLLKYKQKEGKAKNPVFISNFHFDTTAAHVELNGCKAINIVTEKAFDSETYDDWKGDFDIKKLKENIAQHGADNIVAIVSTVTCNSAGGQPVSMSNLKEVYEIAKQHGIFVVMDSARFCENAYFIKARDPKYKNATIKEVIFDMYKYADALTMSAKKDPLLNIGGLVAIRDNEEIFTLARQRCVPMEGFVTYGGLAGRDMAAMVQGLEEGTEEEYLHYRIGQVKYLGDRLREAGIPIQYPTGGHAVFVDCKKLVPQIPGDQFPAQAVINALYLESGVRAVEIGSFLLGRDPATGEQKHADMEFMRLTIARRVYTNDHMDYIADALIGLKEKFATLKGLEFEYEPPVLRHFTARLKPIE test_MD_idx002116 test +penicillin n N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MNKPIKNIVIVGGGTAGWMAASYLVRALQQQANITLIESAAIPRIGVGEATIPSLQKVFFDFLGIPEREWMPQVNGAFKAAIKFVNWRKSPDPSRDDHFYHLAGNVPNCDGVPLTHYWLRKREQGFQQPMEYACYPQPGALDGKLAPCLSDGTRQMSHAWHFDAHLVADFLKRWAVERGVNRVVDEVVDVRLNNRGYISNLLTKEGRTLEADLFIDCSGMRGLLINQALKEPFIDMSDYLLCDSAVASAVPNDDARDGVEPYTSSIAMNSGWTWKIPMLGRFGSGYVFSSHFTSRDQATADFLKLWGLSDNQPLNQIKFRVGRNKRAWVNNCVSIGLSSCFLEPLESTGIYFIYAALYQLVKHFPDTSFDPRLSDAFNAEIVHMFDDCRDFVQAHYFTTSRDDTPFWLANRHDLRLSDAIKEKVQRYKAGLPLTTTSFDDSTYYETFDYEFKNFWLNGNYYCIFAGLGMLPDRSLPLLQHRPESIEKAEAMFASIRREAERLRTSLPTNYDYLRSLRDGDAGLSRGQRGPKLAAQESL test_MD_idx003805 test +nadph N[C@@H](CC(=O)O)C(=O)O MALVVQKYGGTSVGDLERIHKVAQRIAHYREKGHRLAVVVSAMGHTTDELIALAKRVNPRPPFRELDLLTTTGEQVSVALLSMQLWAMGIPAKGFVQHQIGITTDGRYGDARILEVNPARIREALDQGFVAVIAGAMGTTPEGEITTLGRGGSDTTAVAIAAALGAKECEIYTDTEGVYTTDPHLIPEARKLSVIGYDQMLEMAALGARVLHPRAVYYAKRYGVVLHVRSSFSYNPGTLVKEVAMEMDKAVTGVALDLDHAQIGLIGIPDQPGIAAKVFQALAERGIAVDMIIQGVPGHDPSRQQMAFTVKKDFAQEALEALEPVLAEIGGEAILRPDIAKVSIVGVGLASTPEVPAKMFQAVASTGANIEMIATSEVRISVIIPAEYAEAALRAVHQAFELDKA test_MD_idx001501 test +5beta-pregnane-3alpha,20alpha-diol Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1 MPMVAAVEFAKSPAEVLRVGSGFSLAGVDPESTPGYTGVKADGKALLAAQDARLAELQEKLFAEGKFGNPKRLLLILQAMDTAGKGGIVSHVVGAMDPQGVQLTAFKAPTDEEKSHDFLWRIEKQVPAAGMVGVFDRSQYEDVLIHRVHGWADAAELERRYAAINDFESRLTEQGTTIVKVMLNISKDEQKKRLIARLDDPSKHWKYSRGDLAERAYWDDYMDAYSVAFEKTSTEIAPWHVVPANKKWYARIAVQQLLLDALGGLQLDWPKADFDVAAERALVVES test_WT_idx009976 test +3-hydroxyphenylacetyl-coa O=C(O)c1cc(O)c(O)c(O)c1 MARVTTGITSSHIPALGAAIQTGTSDNDYWGPVFKGYQPIRDWIKQPGNMPDVVILVYNDHASAFDMNIIPTFAIGCAETFKPADEGWGPRPVPDVKGHPDLAWHIAQSLILDEFDMTIMNQMDVDHGCTVPLSMIFGEPEEWPCKVIPFPVNVVTYPPPSGKRCFALGDSIRAAVESFPEDLNVHVWGTGGMSHQLQGPRAGLINKEFDLNFIDKLISDPEELSKMPHIQYLRESGSEGIELVMWLIMRGALPEKVRDLYTFYHIPASNTALGAMILQPEETAGTPLEPRKVMSGHSLAQA test_WT_idx006635 test +n-acetyl-dl-serine N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MIQNNLQYLLKHPDISLEAPASNDYIEVNDAATGETLAWVKTYDRAGVEAAINRSAKAQAAWKKQTALARADVLLAWYNLMLEHKENLAQILTAEQGKPLAEARGEIGYAASFIRWFAEQARRIDGEVLTPTLPNQRLLVIKQAIGVTAAITPWNFPAAMITRKAGPAIAAGCSMLVKPAEQTPLTAYALEVLALQAGLPADVLINISGDAVEVGKTLCESDIVRKLSFTGSTQVGRILMQQCAPTIKKLSLELGGNAPVVVFDDANLEQAVQGIMASKYRNSGQTCVCANRIYVQDGIYDVLAERLVEAVSKLKVGDGRQEGSTQGPLIDEDAIAKVQSHIADATEKGATVRIGGQRSALGGTFFEPTVLTGVTQDMKVSKEETFGPLAPLFRFKTEDEAVAMANDTEFGLAAYLFTQSTARQWRVGEALEYGMVGINTGAISNEVAPFGGVKQSGLGREGSKFGIEEYVEMKYLCVDLSE test_WT_idx007233 test +acetoacetyl-coa O=C(CO)[C@H](O)[C@@H](O)CO MKNYEKRYEILRGMLEEEGINVDEVEKKLKNFRIETPSWGYGDSGTRFAVFKQKGSARNIKEKLQDAAIVHKLTGICPTVALHIPWDMYDDWDELLKYAESLGVKPGAINPNLFQDDDYKLGSLTHPDKRVREKAIKHILDCIEIAKKLGSRDISLWLADGTNHPGQDDFRFRKHRLEESLKEVYSHLEPDMRLLIEYKFFEPAFYHTDIPDWGTAIILSKKLGDKAYVLVDLGHHPLGTNIEQIVAILLDEGKLGGFHFNNKKYADDDLTTGSINPYELFLIFNELVSAEQDGLKMDIAYMIDESHNLKNKIEEMIQSVENIFRTYAKALIVNRKALRRYQEEQDIVMAENTLVKAFETDVMPLIYKVREEIGVPLDPLKAFRESGYMEKVIKERG test_WT_idx013591 test +4-hydroxytestosterone CCC1CCC(=O)O1 MVRISIAGGNEIDPGSMGLTLFHEHLRLITEVVRWNWPHLYNEDEELKRAIDAVNAAKKYGVKTIIDLTVAGIGCDVRFNEKVAKATGVNIIMGTGFYTYTEIPFYFKNRGIDSLVDAFVHDITIGIQGTNTRAAFVKAVIDSSGLTKDVEMAIRAAAKAHIKTDVPIITHSFVGNKSSLDLIRIFKEEGVDLARTVIGHVGDTDDISFIEQILREGAFIGLDRFGLDIYLPLDKRVKTAIELIKRGWIDQLLLSHDYCPTIDWYPPEVVRSTVPDWTMTLIFEKVIPRMRSEGITEEQINRVLIDNPRRLFTGR test_WT_idx010446 test +h2o2 CCCCCCCCCCCCCCCCOCC(O)COP(=O)([O-])OCC[N+](C)(C)C MKGKLLKGVLSLGVGLGALYSGTSAQAEASTNQNDTLKVMTHNVYMLSTNLYPNWGQTERADLFGAADYIKNQDVVILNEVFDNSASDRLLGNLKKEYPNQTAVLGRSSGSEWDKTLGNYSSSTPEDGGVAIVSKWPIAEKIQYVFAKGCGPDNLSNKGFVYTKIKKNDRFVHVIGTHLQAEDSMCGKTSPASVRTNQLKEIQDFIKNKNIPNNEYVLIGGDMNVNKINAENNNDSEYASMFKTLNASVPSYTGHTATWDATTNSIAKYNFPDSLAEYLDYIIASKDHANPSYIENKVLQPKSPQWTVTSWFKNIRIMITLIIIQVEATISMK test_WT_idx003133 test +2-nitrophenyl-beta-d-xylopyranoside O=C(O)CCCC(=O)C(=O)O MTNLQTFELPTEVTGCAADISLGRALIQAWQKDGIFQIKTDSEQDRKTQEAMAASKQFCKEPLTFKSSCVSDLTYSGYVASGEEVTAGKPDFPEIFTVCKDLSVGDQRVKAGWPCHGPVPWPNNTYQKSMKTFMEELGLAGERLLKLTALGFELPINTFTDLTRDGWHHMRVLRFPPQTSTLSRGIGAHTDYGLLVIAAQDDVGGLYIRPPVEGEKRNRNWLPGESSAGMFEHDEPWTFVTPTPGVWTVFPGDILQFMTGGQLLSTPHKVKLNTRERFACAYFHEPNFEASAYPLFEPSANERIHYGEHFTNMFMRCYPDRITTQRINKENRLAHLEDLKKYSDTRATGS test_WT_idx007010 test +2-oxoglutarate CC(=O)C(=O)[O-] MKLAVYSTKQYDKKYLQQVNESFGFELEFFDFLLTEKTAKTANGCEAVCIFVNDDGSRPVLEELKKHGVKYIALRCAGFNNVDLDAAKELGLKVVRVPAYDPEAVAEHAIGMMMTLNRRIHRAYQRTRDANFSLEGLTGFTMYGKTAGVIGTGKIGVAMLRILKGFGMRLLAFDPYPSAAALELGVEYVDLPTLFSESDVISLHCPLTPENYHLLNEAAFDQMKNGVMIVNTSRGALIDSQAAIEALKNQKIGSLGMDVYENERDLFFEDKSNDVIQDDVFRRLSACHNVLFTGHQAFLTAEALTSISQTTLQNLSNLEKGETCPNELV test_WT_idx005474 test +l-histidinol phosphate COc1cc(/C=C/COC(C)=O)ccc1O MEENGMKSKILIFGGTGYIGNHMVKGSLKLGHPTYVFSRPNSSKTTLLDEFQSLGAIMVKEELDEHEKLVELMKKVDIVICAFAIPQILDQFKILEAINAAGNIKRFLPSEFGVEEDRITALPPFEACIERKRVIRRAIEEANIPYTYVSANCFASYFVNYLLRLYDPKDEITVYGTGEARFAMNYEPDIGLYTIKVATDPRALNRVVIYRPSTNIITQLELISRWEKKIGKKFKKVHVSEEEIVALTRELPEPENIPIAILHCLFIDGVTMSYEFKENDVEASTLYPELKFTTIDELLDIFMHDPPPPASAAF test_WT_idx005564 test +d-xylose O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO MEIKAERKGKVVRVLINNPNPVIKFNFKADQSEMIPSDIEVTKDTTSHSINVLLPLNTKTHVLGLGEKAFELDRRRTRVTMWNTDSYGYTWYSDPLYVSIPFFILVDSSIKGYFFNSPSKLVFDMGLERYDKIIVKIPEESVEFFVFEGDSVQEVIEHYVELTGKPFELPEWALGYQISRYSYYPQETVEEVVRRHLEEDIPLSAIYLDIDYMEKYRLFTWDKAKFPSPKELIEKLHSLGVKVVTIVDPCVRLDQNYHVFKDGLGNYVENEDGTIYADILWPGLSVFPDFLNSKTREWWRNLVEKWVKENNIDGIWLDMNEPSPLNKKPFNPRAIHRLDDNSQVYHESVHNLYSLFQAMATKPSVDFVLSRAGYSGIQRYAAIWTGDNTTSWSDLTLQLALTLGLSISGVPYVGCDLGGFIGRTTDYLLLYRYFQIALFFPIFRNHKDKGGSDQEIYSIPDYWKEKIKRVIKMRYQFLPYLNALARESSKTGHPIIRPLAYHYFRDENAFKINDQYMVGEYLLYAPQINKEGKRLIYLPEGKWLNWWTDEEYEGKNWIESDHDFPLFLRYNSVVPYGNGLITLNVYGNSGKIELGDGTQILHENGNVKISPGVNKSKFEVMRRPNKG test_WT_idx011098 test +2-phospho-d-glycerate CC(=O)C(=O)[O-] MFRGVGTAIVTPFKNGELDLESYERLVRYQLENGVNALIVLGTTGESPTVNEDEREKLVSRTLEIVDGKIPVIVGAGTNSTEKTLKLVKQAEKLGANGVLVVTPYYNKPTQEGLYQHYKYISERTDLGIVVYNVPGRTGVNVLPETAARIAADLKNVVGIKEANPDIQIDRTVSLTKQARSDFMVWSGNDDRTFYLLCAGGDGVISVVSNVAPKQMVELCAEYFSGNLEKSREVHRKLRPLMKALFVETNPIPVKAALNLMGFIENELRLPLVPASEKTVELLRNVLKESGLL test_MD_idx008441 test +nadh N MTTSQEVLKRIQDEKIPLIHLKSIDTVGTWQHLTLYQNQIDESSFTDGVPFDGSSIRGWKAINESDMTMVLDPNTAWIDPFMEVPTLSIVCSIKEPRTGEWYNRCPRVIAQKAVDYLVATGIGDTAFFGPEAEFFIFDSARFAQTANEGYYFLDSVEGAWNSGKEGTADKPNLAYKPRFKEGYFPVSPTDSFQDIRTEMLLTMAKLGVPIEKHHHEVATGGQCELGLRFGKLIEAADWLMIYKYVIKNVAKKYGKTVTFMPKPIFGDNGSGMHCHQSIWKDGKPLFAGDQYAGLSEMGLYYIGGLLKHAPALLAITNPSTNSYKRLVPGYEAPVNLAYSQGNRSASIRIPLSGTNPKAKRLEFRCPDATSNPYLAFAAMLCAGIDGIKNKIHPGEPLDKNIYELSPEELAKVPSTPGSLELALEALENDHAFLTDTGVFTEDFIQNWIDYKLANEVKQMQLRPHPYEFSIYYDV test_WT_idx004619 test +acetate O=C([O-])O MWNSRKVGVLGGGQLGRMLVESANRLNIQVNVLDADNSPAKQISAHDGHVTGSFKEREAVRQLAKTCDVVTAAIEHVDTYALEEVASEVKIEPSWQAIRTIQNKFNQKEHLRKYGIPMAEHRELVENTPAELAKVGEQLGYPLMLKSKTMAYDGRGNFRVNSQDDIPEALEALKDRPLYAEKWAYFKMELAVIVVKTKDEVLSYPTVETVQEDSICKLVYAPARNVSDAINQKAQELARKAVAAFDGKGVFGVEMFLLEDDSIMLCEIASRIHNSGHYTIEGCALSQFDAHLRAILDLPIPAQSLEIRQPSIMLNIIGGAAPDTHLQAAECALSIPNASIHLYSKGAAKPGRKMGHITVTAPTMHEAETHIQPLIDVVDRIRAQRTDIKTQPAPSGPSKPAPSVAVVMGSDSDLKTLVPGLKLLRDYFGIHPAVDITSAHRTPTFMAEYSAGAAARGIKVIIAAAGGAAHLPGMAAAHTALPVIGVPVKGSSLDGVDSLYSIVQMPRGVPVATVGINNSINAALLAARILGAFDPAIQRKVEAYAEQARAENMELKGTKMQELGWEKYFEQM test_MD_idx009314 test +atp C=C(C)CCOP(=O)(O)OP(=O)(O)O MEAKIDELINNDPVWSSQNESLISKPYNHILLKPGKNFRLNLIVQINRVMNLPKDQLAIVSQIVELLHNSSLLIDDIEDNAPLRRGQTTSHLIFGVPSTINTANAMYFRAMQLVSQLTTKEPLYHNLITIFNEELINLHRGQGLDIYWRDFLPEIIPTQEMYLNMVMNKTGGLFRLTLRLMEALSPSSHHGHSLVPFINLLGIIYQIRDDYLNLKDFQMSSEKGFAEDITEGKLSFPIVHALNFTKTKGQTEQHNEILRILLLRTSDKDIKLKLIQILEFDTNSLAYTKNFINQLVNMIKNDNENKYLPDLASHSDTATNLHDELLYIIDHLSEL test_MD_idx005685 test +4-nitrophenyl phosphate CCCC(O)=N[C@H]1CCOC1=O MTVKKLYFIPAGRCMLDHSSVNSALTPGKLLNLPVWCYLLETEEGPILVDTGMPESAVNNEGLFNGTFVEGQILPKMTEEDRIVNILKRVGYEPDDLLYIISSHLHFDHAGGNGAFTNTPIIVQRTEYEAALHREEYMKECILPHLNYKIIEGDYEVVPGVQLLYTPGHSPGHQSLFIETEQSGSVLLTIDASYTKENFEDEVPFLGFDPELALSSIKRLKEVVKKEKPIIFFGHDIEQEKSCRVFPEYI test_MD_idx006678 test +acetyl-coa NCCCC[C@H](N)C(=O)O MSLGIRYLALLPLFVITACQQPVNYNPPATQVAQVQPAIVNNSWIEISRSALDFNVKKVQSLLGKQSSLCAVLKGDAYGHDLSLVAPIMIENNVKCIGVTNNQELKEVRDLGFKGRLMRVRNATEQEMAQATNYNVEELIGDLDMAKRLDAIAKQQNKVIPIHLALNSGGMSRNGLEVDNKSGLEKAKQISQLANLKVVGIMSHYPEEDANKVREDLARFKQQSQQVLEVMGLERNNVTLHMANTFATITVPESWLDMVRVGGIFYGDTIASTDYKRVMTFKSNIASINYYPKGNTVGYDRTYTLKRDSVLANIPVGYADGYRRVFSNAGHALIAGQRVPVLGKTSMNTVIVDITSLNNIKPGDEVVFFGKQGNSEITAEEIEDISGALFTEMSILWGATNQRVLVD test_WT_idx013428 test +isocitrate N[C@@H](CO)C(=O)O MERYESLFAQLKERKEGAFVPFVTLGDPGIEQSLKIIDTLIEAGADALELGIPFSDPLADGPTIQNATLRAFAAGVTPAQCFEMLALIRQKHPTIPIGLLMHANLVFNKGIDEFYAQCEKVGVDSVLVADVPVEESAPFRQAALRHNVAPIFICPPNADDDLLRQIASYGRGYTYLLSRAGVTGAENRAALPLNHLVAKLKEYNAAPPLQGFGISAPDQVKAAIDAGAAGAISGSAIVKIIEQHINEPEKMLAALKVFVQPMKAATRS test_MD_idx002157 test +d-glycerate O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O MGSESESVCVTGASGFVGSWLVMRLLERGYTVRATVRDPTNAKKVKHLLDLPKAATHLTLWKADLADEGSFDEAIKGCSGVFHVATPMDFESKDPENEVIKPTINGVLDIMKACLKAKTVRRLVFTASAGSVNVEETQKPVYNESNWSDVEFCRRVKMTGWMYFVSKTLAEQEAWKFAKENNIDFITIIPTLVIGPFLMPAMPPSLITGLSPLFGNEGHYSIIKQGQFVHLDDLCQSHIYLYEHPKAEGRYICSSHDATIHEIAKLLREKYPEYNVPTKFKGIEDNLTKVHFSSKKLLETGFEFKYSLEDMFVGAVDACKAKGLLPPPTERVEKQEAGDSGVVHVEVTG test_WT_idx005210 test +d-glucose Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MKVLVINAGASSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV test_MD_idx001425 test +amp Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MGSSKSKPKDPSQRRRSLEPPDSTHHGGFPASQTPNKTAAPDTHRTPSRSFGTVATEPKLFGGFNTSDTVTSPQRAGALAGGVTTFVALYDYESRTETDLSFKKGERLQIVNNTEGDWWLAHSLTTGQTGYIPSNYVAPSDSIQAEEWYFGKITRRESERLLLNPENPRGTFLVRESETTKGAYCLSVSDFDNAKGLNVKHYKIRKLDSGGFYITSRTQFSSLQQLVAYYSKHADGLCHRLTNVCPTSKPQTQGLAKDAWEIPRESLRLEVKLGQGCFGEVWMGTWNGTTRVAIKTLKPGTMSPEAFLQEAQVMKKLRHEKLVQLYAVVSEEPIYIVTEYMSKGSLLDFLKGEMGKYLRLPQLVDMAAQIASGMAYVERMNYVYRDLRAANILVGENLVCKVADFGLARLIEDNEYTARQGAKFPIKWTAPEAALYGRFTIKSDVWSFGILLTELTTKGRVPYPGMVNREVLDQVERGYRMPCPPECPESLHDLMCQCWRKDPEERPTFEYLQAFLEDYFTSTEPQFQPGENL test_MD_idx006233 test +nad+ N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(O)n1 MSVAGGEIRGDTGGEDTAAPGRFSFSPEPTLEDIRRLHAEFAAERDWEQFHQPRNLLLALVGEVGELAELFQWKTDGEPGPQGWSPRERAALQEELSDVLIYLVALAARCRVDLPLAVLSKMDINRRRYPAHLARSSSRKYTELPHGAISEDQAVGPADIPCDSTGQTST test_WT_idx012335 test +5-pp-insp5 N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MGKAEAINEIQKAVASNKVIVYSKTYCPYCVKAKNALNQFIAGKYTVVELENRADCDAMQDALLDITGGRSVPRVFINGKFLGGGDDTAAAASNGTLEKLLQEAGAL test_WT_idx007971 test +eriodictyol 7-o-beta-d-glucoside CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2 MTTETIQSNANLAPLPPHVPEHLVFDFDMYNPSNLSAGVQEAWAVLQESNVPDLVWTRCNGGHWIATRGQLIREAYEDYRHFSSECPFIPREAGEAYDFIPTSMDPPEQRQFRALANQVVGMPVVDKLENRIQELACSLIESLRPQGQCNFTEDYAEPFPIRIFMLLAGLPEEDIPHLKYLTDQMTRPDGSMTFAEAKEALYDYLIPIIEQRRQKPGTDAISIVANGQVNGRPITSDEAKRMCGLLLVGGLDTVVNFLSFSMEFLAKSPEHRQELIERPERIPAACEELLRRFSLVADGRILTSDYEFHGVQLKKGDQILLPQMLSGLDERENACPMHVDFSRQKVSHTTFGHGSHLCLGQHLARREIIVTLKEWLTRIPDFSIAPGAQIQHKSGIVSGVQALPLVWDPATTKAV test_WT_idx006934 test +atp Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O MAEAASCARKGTKYAEGTQPFTVLIEGNIGSGKTTYLNHFEKYKDDICLLTEPVEKWRNVNGVDLLELMYKDPKKWAMPFQSYVTLTMLQSHTAPTNKKLKIMERSIFSARYCFVENMRRNGSLEQGMYNTLEEWYKFIEESIHVQADLIIYLRTSPEVAYERIRQRARSEESCVPLKYLQELHELHEDWLIHQRRPQSCKVLVLDADLNLENIGTEYQRSESSIFDAISSNQQPSPVLVSPSKRQRVAR test_MD_idx005942 test +adp NCCCC(=O)O MVVINSLRRLARTTQVHLHSKYATCMSGNSTSRRIFTTEAAPEKKNTVGSKGHDMLAPFTAGWQSADLDPLVIAKSEGSYVYDDTGKKYLDSLAGLWCTALGGNEPRLVSAAVEQLNTLPFYHSFWNRTTKPSLDLAKVLLEMFTANKMAKAFFTSGGSDANDTQVKLVWYYNNALGRPEKKKFIARKKSYHGSTLISASLSGLPPLHQNFDLPAPFVLHTDCPHYWRFHLPGETEEEFSTRLAKNLEDLIIKEGPETIGAFIAEPVMGAGGVIPPPATYFEKVQAVVKKYDILFIADEVICAFGRLGTMFGCDKYNIKPDLVTLAKALSSAYMPIGAILMSQEVADVINSHSSKLGVFSHGFTYSGHPVSCAVAIEALKIYKERNIPEYVAKVAPRFQDGVKAFASGSPIIGETRGTGLILGTEFVDNKSPNEPFPPEWGVGAFFGAECQKHGMLVRVAGDGILMSPPLIISPEEIDELISIYGKALKATEEKVKELKAQHKK test_WT_idx009335 test +benzyl alcohol COc1cc2c(=O)c(-c3cc4c(cc3OC)OCO4)coc2cc1O[C@@H]1O[C@@H](CO[C@@H]2OC[C@](O)(CO)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O MHAMTFKAILLLGLLALVSTSASIAFAKEVRATITEVPPFNRNSFPSDFIFGTAASSYQYEGEGRVPSIWDNFTHQYPEKIADGSNGDVAVDQFHHYKEDVAIMKYMNLDAYRLSISWPRILPTGRASGGINSTGVDYYNRLINELLANDITPFVTIFHWDLPQALEDEYGGFLNHTIVNDFRDYADLCFNLFGDRVKHWITVNEPSIFTMNGYAYGIFAPGRCSPSYNPTCTGGDAGTEPDLVAHNLILSHAATVQVYKKKYQEHQNGIIGISLQIIWAVPLSNSTSDQKAAQRYLDFTGGWFLDPLTAGQYPESMQYLVGDRLPKFTTDEAKLVKGSFDFVGINYYTSSYLTSSDASTCCPPSYLTDSQVTFSSQRNGVFIGPVTPSGWMCIYPKGLRDLLLYIKEKYNNPLVYITENGMDELDDPSQSLEESLIDTYRIDSYYRHLFYVRSAIGSGANVKGFFAWSLLDNFEWNEGFTSRFGLNFVNYTTLTRYHKLSATWFKYFLARDQEIAKLDISAPKARWSSSTMIKEEKRKPKWAIQAF test_WT_idx011031 test +h2o2 CCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MEGKVYHFRVKFGDTDAAGIVFYPNYYKWMDEACHHFLTELGFPTSELIDKKIGFPIVEATCQFKAPLLFADHVFIRTSIRELKDKSFILEHHFIKQGRVIASGHEKRVWANFSNGKLAVCPIPSSVRVAFANIGTCE test_WT_idx003035 test +nadh CCOP(=O)(OCC)Oc1ccc([N+](=O)[O-])cc1 MQTRRVVLKSAAAAGTLLGGLAGCASVAGSIGTGDRINTVRGPITISEAGFTLTHEHICGSSAGFLRAWPEFFGSRKALAEKAVRGLRRARAAGVRTIVDVSTFDIGRDVSLLAEVSRAADVHIVAATGLWFDPPLSMRLRSVEELTQFFLREIQYGIEDTGIRAGIIKVATTGKATPFQELVLKAAARASLATGVPVTTHTAASQRDGEQQAAIFESEGLSPSRVCIGNSDDTDDLSYLTALAARGYLIGLDHIPHSAIGLEDNASASALLGIRSWQTRALLIKALIDQGYMKQILVSNDWLFGFSSYVTNIMDVMDRVNPDGMAFIPLRVIPFLREKGVPQETLAGITVTNPARFLSPTLRAS test_MD_idx001759 test +nadp+ O=C([O-])C[C@H](O)C(=O)[O-] MYRALRLLARSRPLVRAPAAALASAPGLGGAAVPSFWPPNAARMASQNSFRIEYDTFGELKVPNDKYYGAQTVRSTMNFKIGGVTERMPTPVIKAFGILKRAAAEVNQDYGLDPKIANAIMKAADEVAEGKLNDHFPLVVWQTGSGTQTNMNVNEVISNRAIEMLGGELGSKIPVHPNDHVNKSQSSNDTFPTAMHIAAAIEVHEVLLPGLQKLHDALDAKSKEFAQIIKIGRTHTQDAVPLTLGQEFSGYVQQVKYAMTRIKAAMPRIYELAAGGTAVGTGLNTRIGFAEKVAAKVAALTGLPFVTAPNKFEALAAHDALVELSGAMNTTACSLMKIANDIRFLGSGPRSGLGELILPENEPGSSIMPGKVNPTQCEAMTMVAAQVMGNHVAVTVGGSNGHFELNVFKPMMIKNVLHSARLLGDASVSFTENCVVGIQANTERINKLMNESLMLVTALNPHIGYDKAAKIAKTAHKNGSTLKETAIELGYLTAEQFDEWVKPKDMLGPK test_WT_idx004138 test +acetoacetate CC(C)(C)OO MNSLEKVLYTAIVTATGGRDGSVVSSDNVLNVKLSVPQGLGGPGGSGTNPEQLFAAGYSACFIGALKFVANKEKVDLPAEPRVEGRVGIGEIPGGFGLVVELRIAVSGMERSMLQTLVDKAHRVCPYSNATRGNIDVVLILID test_WT_idx006481 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSLKEKTQSLFANAFGYPATHTIQAPGRVNLIGEHTDYNDGFVLPCAIDYQTVISCAPRDDRKVRVMAADYENQLDEFSLDAPIVAHENYQWANYVRGVVKHLQLRNNSFGGVDMVISGNVPQGAGLSSSASLEVAVGTVLQQLYHLPLDGAQIALNGQEAENQFVGCNCGIMDQLISALGKKDHALLIDCRSLGTKAVSMPKGVAVVIINSNFKRTLVGSEYNTRREQCETGARFFQQPALRDVTIEEFNAVAHELDPIVAKRVRHILTENARTVEAASALEQGDLKRMGELMAESHASMRDDFEITVPQIDTLVEIVKAVIGDKGGVRMTGGGFGGCIVALIPEELVPAVQQAVAEQYEAKTGIKETFYVCKPSQGAGQC test_WT_idx002683 test +phe-pro-ala CC(=O)C=O MSEQIPKTQKAVVFDTNGGQLVYKDYPVPTPKPNELLIHVKYSGVCHTDLHAWKGDWPLATKLPLVGGHEGAGVVVGMGENVKGWKIGDFAGIKWLNGSCMSCEFCQQGAEPNCGEADLSGYTHDGSFEQYATADAVQAAKIPAGTDLANVAPILCAGVTVYKALKTADLAAGQWVAISGAGGGLGSLAVQYARAMGLRVVAIDGGDEKGEFVKSLGAEAYVDFTKDKDIVEAVKKATDGGPHGAINVSVSEKAIDQSVEYVRPLGKVVLVGLPAHAKVTAPVFDAVVKSIEIKGSYVGNRKDTAEAIDFFSRGLIKCPIKIVGLSDLPEVFKLMEEGKILGRYVLDTSK test_WT_idx007131 test +4-hexen-3-one N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O2)c(O)n1 MQQQTGGRRRQIRRVVVATSNAGKVRELQGALAPLGWQCEGLGAVTLPEETGSTYEENAALKACAAAMATGLPALADDSGIEVLALGGQPGVYSARFGNVNSDVERNVLLLEKMRRHTDRRAKFVSVLVLAYPDGKLEEYRGEVTGQLLEGPRGESGFGYDPLFLPDGSELSMGEMTLEQKQAISHRGQALAALLAAHGA test_WT_idx012368 test +phloretin Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MQFEPLFNPKSVAVIGASDRKESVGYAVMNNMIKGGYKGNLYPVGRKPELFGKKCYAKIGQIEEKVDLAVIAIPAKFVPGVCIECGEAGVKGLIIITAGFAEAGEEGKKMCIEIQATCQKYNMRMIGPNCLGIINPRDGVNASFASVMPEAGGVAFISQSGALCTAILDWAANQHVGFSYFVSIGSSIDTDYADLFEFFAKDPKVTSILMYIESIKDAKKFVLRAREFAADKPIILLKAGKSSEGAAAAMSHTGSLAGNDAVYDAVFDRCGCIRVDSICDLWDCAHVLATQNIPQNNRLCIITNAGGPGVISTDRLVSVHGHLAKLSESTMNELNAFLSPFWSHSNPVDVLGDATAGVYQKTLDIVIKDPQIDGVVVVLTPQAMTDPVAVAKSLVEHGPYQKPVLASWMGQSEVEAGVKILEEGKIPNFETPERAVTAFGYIMRHPDIAAKLKEIPKYLDVQVDYEGAKKLIADVVADGRTTFTEYEGKMMFSKYGIPIKGMAKASTEDEAVAEAMKIGTPVVMKILSPDIMHKTDVGGVKVKLTTEEEIRKAYRDIMTSVKEKKPEARIHGVLLEKMVGFKYECIIGCKKDPLFGPVIVFGMGGVTVELYKDTNIALPPIGLQEADRLIDGTKISKLLRGYRGMPACDVEGLKKILVQFSKMIMDFPEISEVDINPLAVSYEEFLVLDAKIVLDKNMIGKEVPKYSHLVIQP test_WT_idx013897 test +caffeoyl aldehyde O=P([O-])([O-])OP(=O)([O-])[O-] MSKKIHVVGHRNPDTDSICAAIAYARLKQRLGMDHVIPYRAGKINRETEFVLNAFGVEAPELLKDLHLRVKDMLNGPIPAVKPRTSLLEAWKIMKESNQKTLPVVDHTEQMIGMITVGDLSGSYIESMADHELESLHIPVENVIRTLNGRLLVGSAEQDLKGNVYVGAMRHETLEAYVGNGNIVLMGDRQTAQESVLRQGVSALILTGGATLAPELEDLARQQNCVVISVPYDTFTAARLLPMTAPVQNAMKTEGIVAFNEDDLISEVKEKMLETRFRNYPVLDEQGKVVGLISRYHLLSLSRKQVILVDHNEFGQAVVGTDQAQILEVVDHHRVGGIQTGEPILFRNEPVGSTCTIVAKCYRDWDVVPEKAIAGIMLGAILSDTVIFKSPTCTEIDRENATYLASIAGVDPKEFGVQMFKAASNLGERQVDELIEEDLKEFTMGELRVGIGQFSVMGLEGLDQLRAELSQRLEEIRGQRAMNYLMLMVTDLLEENTELFISGAKPEEIAKAFDKPLDKESIFLPGVLSRKKQVVPPLSKYFLQ test_WT_idx012304 test +2,2,2-trifluoroacetophenone OCC1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O MANNSLEQKAEQVLAPLRLSKEKLQDLSKTFSDELLRGLEMHKRHGLKWVPEECSLRMLDSCVSEIPTGNEKGVFYALDFGGTNVRAVRCELLGGGRIRSQQFLKNLYECGGEIDLMARETSASQLFDVLAGCVGELVEENNEKELLKKKAAKLGFTFSFPCAQRSLNNSVLESWTKGFATGHDTDDPVVGKDVVPLLAAAFARQGLGLECEAVVNDTVGTLLSCAYQKGPGGPPCTVGVILGTGANCCYWEPQAAAFGYRGAVVNVECGNFNKNLPTTPADEAIDNKSPNKKHQLFEKMISGFYLGELVRLLTLEIFGAAAPAKAREEFSFDAKQAAVLAASLMPGKEEDPALASSCKVLLKESWGWDLDAAALKVMRQIGFAVFDRSAALAAVSIAVLVQRTRSLETDGGVTVAVDGSLYVRNEWYGLRIRTFLKELLGEKVDKVFLRAADDGSGKGAAICVAALH test_WT_idx009510 test +l-valine C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12 MKKSLSATLISALLAFSAPGFSAADNVAAVVDSTIKPLMAQQDIPGMAVAVSVKGKPYYFNYGFADVQAKQPVTENTLFELGSVSKTFTGVLGAVSVAKKEMTLNDPAEKYQPELALPQWKGITLLDLATYTAGGLPLQVPDAVKSRADLLHFYQQWQPSWKPGDMRLYANSSIGLFGALTANAAGMPYEQLLTARILAPLGLSHTFITVPESAQSQYAYGYKNKKPVRVSPGQLDAESYGVKSASKDMLRWAEMNMEPSRTGNADLEMAMYLAQTRYYKTAAINQGLGWEMYDWPQQKDMIINGVTNEVALQPHPVTDNQVQPYNRASWVHKTGATTGFGAYVAFIPEKQVAIVILANKNYPNTERVKAAQAILSALE test_WT_idx011802 test +geranyl diphosphate O=C(O)CC(=O)C(=O)O MNYMMTDNEVFKEGLAGVPAAKSRVSHVDGTDGILEYRGIRIEELAKSSSFIEVAYLLIWGKLPTQAEIEEFEYEIRTHRRIKYHIRDMMKCFPETGHPMDALQTSAAALGLFYARRALDDPKYIRAAVVRLLAKIPTMVAAFHMIREGNDPIQPNDKLDYASNFLYMLTEKEPDPFAAKVFDVCLTLHAEHTMNASTFSARVTASTLTDPYAVVASAVGTLAGPLHGGANEEVLNMLEEIGSVENVRPYVEKCLANKQRIMGFGHRVYKVKDPRAIILQDLAEQLFAKMGHDEYYEIAVELEKVVEEYVGQKGIYPNVDFYSGLVYRKLDIPADLFTPLFAIARVAGWLAHWKEQLSVNKIYRPTQIYIGDHNLSYVPMTERVVSVARNEDPNAII test_WT_idx008604 test +l-aspartate N=c1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(O)n1 MATPPKRSCPSFSASSEGTRIKKISIEGNIAAGKSTFVNILKQLCEDWEVVPEPVARWCNVQSTQDEFEELTMSQKNGGNVLQMMYEKPERWSFTFQTYVCLSMIRAQLASLNGKLKDAEKPVLFFERSVYSSRYIFASNLYESECMNETEWTIYQDWHDWMNNQFGQSLELDGIIYLQATPETCLHRIYLRGRNEEQGIPLEYLEKLHYKHESWLLHRTLKTNFDYLQEVPILTLDVNEDFKDKYESLVEKVKEFLSTL test_MD_idx006177 test +oxacillin O=C(O)c1cc(O)nc(=O)n1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O MSKATYKERAATHPSPVAAKLFNIMHEKQTNLCASLDVRTTKELLELVEALGPKICLLKTHVDILTDFSMEGTVKPLKALSAKYNFLLFEDRKFADIGNTVKLQYSAGVYRIAEWADITNAHGVVGPGIVSGLKQAAEEVTKEPRGLLMLAELSCKGSLATGEYTKGTVDIAKSDKDFVIGFIAQRDMGGRDEGYDWLIMTPGVGLDDKGDALGAQFRTVDDVVSTGSDIIIVGAGLFAKGRDAKVEGERYRKAGWEAYLRRCGQQN test_MD_idx007826 test +glycol C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)CC[C@@H]12 MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY test_WT_idx000456 test +cephalothin O=C(O)CCC(=O)C(=O)O MSALKDKTGRFVVLDKNASNYESLVDQEMNNVYERVMKLDPNQVEFLQAFHEILYSLKPLFMEEPKYLPIIETLSEPERAIQFRVCWLDDNGVQRKNRCFRVQYNSALGPYKGGLRFHPSVNLSIVKFLGFEQIFKNSLTGLSMGGGKGGSDFDPKGKSDNEILKFCQAFMNELYRHIGPCTDVPAGDIGVGGREIGYLYGQYKKIVNSFNGTLTGKNVKWGGSNLRVEATGYGLVYFVLEVLKSLNIPVEKQTAVVSGSGNVALYCVQKLLHLNVKVLTLSDSNGYVYEPNGFTHENLEFLIDLKEEKKGRIKEYLNHSSTAKYFPNEKPWGVPCTLAFPCATQNEINLEDAKLLQKNGCILVGEGANMPSTVDAINLFKSNNIIYCPSKAANAGGVAISGLEMSQNFQFSHWTRETVDEKLKEIMRNIFIACSENALKYTKNKYDLQAGANIAGFLKVAESYIEQGCF test_WT_idx007530 test +o-nitrophenyl beta-d-galactopyranoside 6-phosphate C1CCN2C[C@@H]3C[C@@H](CN4CCCC[C@@H]34)[C@H]2C1 MSANKNIWIIRLGVAFVCVAIGAAQANEKDGSAVTSGNWSLLGGGNEQHYFSALKDVNKSNVKNLGLSWFTDMEAGDGLVGNPLVADGVIYQGGPPGKIYANDLKTGKNLWTYTPEVQYDKDTSWTGFWGTHVNRGLAVDDDNVYIGSYCKLLAVSRTTHKLTWSSQSCDPKKMQAITGAPRVGGGKVFIGNASGDFGGDRGHLDAFDAKTGKHLWRFYTMPGDPSKPFENDLLAKASKTWGTDYWKYTKGGVSPWDAITYDEASDTLYFGTDGPSPWSPAQRAPDAGDELFSHSIIAVDASTGAYKWHFQTVQNDGSNMSATMHIMLADLPVEGVSKRVVMTAPKNGYFYVLDASTGKFISADHYVPVNWTKGLDPKTGRPIPSNEANYWERPGEMTIPLPGDVGGHNWEAMAYNPELRTVYIPSTLVPVTVVASKDTGELDLDYYYGMRPDATIKTQGDLVAWDPLLQKEKWRAKRSLPVNGGVLATAGGLVFQGTGDGHFEAFDANTGEKLWSFHVGGSILAAPTTVEVDGDQYLIVASGNGGASGMRGIPRLMNNLQSQGPARLLAFRLGGKTELPITSTPDFPKPQYPKPTSAMAESGRHIFNANACGACHGFNAEGSTPGLPDLRRSDKLDLAVMKSIVIDGAFKPLGMPGHPHISDADLQALQAFILQKAWTAYDTQQTLKTSDTGAQ test_WT_idx007063 test +daidzin O=[N+]([O-])c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O MKFPKDFMIGYSSSPFQFEAGIPGSEDPNSDWWVWVHDPENTAAGLVSGDFPENGPGYWNLYKNDHDLAEKLGVNTIRVGVEWSRIFPKPTFNVKVPVERDENGSIVHVDVDDKAVERLDELANKEAVNHYVEMYKDWVERGRKLILNLYHWPLPLWLHNPIMVRRMGPDRAPSGWLNEESVVEFAKYAAYIAWKMGELPVMWSTMNEPNVVYEQGYMFVKGGFPPGYLSFEAADKARRNMIQAHARAYDNIKRFSKKPVGLIYAFQWFELLEGPAEVFDKFKSSKLYYFTDIVSKGSSIINAEYRRDLANRLDWLGVNYYSRLVYKIVDDKPIILHGYGFLCTPGGISPAENPCSDFGWEVYPEGLYLLLKELYNRYGVDLIVTGNGVSDSRDALRPAYLVSHVYSVWKAVNEGIPVKGYLHWSLTDNYEWAQGFRQKFGLVMVDFKTKKRYLRPSALVFREIATHNGIPDELQHLTLIQ test_MD_idx006931 test +benzyl alcohol CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MDRRGFNRRVLLGGVAATTSLSIAPEAVSAPESAGTAAAAGAAPAGGEVRRVTMYAERLAGGQMGYGLEKGKASIPGPLIELNEGDTLHVEFENTMDVPVSLHVHGLDYEISSDGTKQNKSHVEPGGTRTYTWRTHEPGRRADGTWRAGSAGYWHYHDHVVGTEHGTGGARNGLYGPVIVRRKGDVLPDATHTIVFNDMTINNRPAHTGPNFEATVGDRVEIVMITHGEYYHTFHMHGHRWADNRTGMLTGPDDPSQVIDNKICGPADSFGFQIIAGEGVGAGAWMYHCHVQSHSDMGMVGLFLVKKPDGTIPGYDPQEHAH test_MD_idx000443 test +cortisone Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H]2OP(=O)(O)O[C@H]21 MEDPVFTFGLIADVQYADIEDGENYLRTRRRYYRGSADLLRDAVLQWRRERVQCVVQLGDIIDGHNRRRDASDRALDTVMAELDACSVDVHHVWGNHEFYNFSRPSLLSSRLNSAQRTGTDTGSDLIGDDIYAYEFSPAPNFRFVLLDAYDLSVIGREEESEKHTHSWRILTQHNHNLQDLNLPPVSVGLEQRFVKFNGGFSEQQLQWLDAVLTLSDHKQERVLIFSHLPVHPCAADPICLAWNHEAVLSVLRSHQSVLCFIAGHDHDGGRCTDSSGAQHITLEGVIETPPHSHAFATAYLYEDRMVMKGRGRVEDLTITYS test_WT_idx012341 test +1-octanol O=Cc1cccnc1 MKLNFSGLRALVTGAGKGIGRDTVKALHASGAKVVAVDRTNSDLVSLAKECPGIEPVCVDLGDWDATEKALGGIGPVDLLVNNAALVIMQPFLEVTKEAFDRSFSVNLRSVFQVSQMVARDMINRGVPGSIVNVSSMVAHVTFPNLITYSSTKGAMTMLTKAMAMELGPHKIRVNSVNPTVVLTDMGKKVSADPEFARKLKERHPLRKFAEVEDVVNSILFLLSDRSASTSGGGILVDAGYLAS test_MD_idx000040 test +nadph CCOc1ccc2c(C(F)(F)F)cc(=O)oc2c1 MELSVLLFLALLTGLLLLLVQRHPNTHDRLPPGPRPLPLLGNLLQMDRRGLLKSFLRFREKYGDVFTVHLGPRPVVMLCGVEAIREALVDKAEAFSGRGKIAMVDPFFRGYGVIFANGNRWKVLRRFSVTTMRDFGMGKRSVEERIQEEAQCLIEELRKSKGALMDPTFLFQSITANIICSIVFGKRFHYQDQEFLKMLNLFYQTFSLISSVFGQLFELFSGFLKYFPGAHRQVYKNLQEINAYIGHSVEKHRETLDPSAPKDLIDTYLLHMEKEKSNAHSEFSHQNLNLNTLSLFFAGTETTSTTLRYGFLLMLKYPHVAERVYREIEQVIGPHRPPELHDRAKMPYTEAVIYEIQRFSDLLPMGVPHIVTQHTSFRGYIIPKDTEVFLILSTALHDPHYFEKPDAFNPDHFLDANGALKKTEAFIPFSLGKRICLGEGIARAELFLFFTTILQNFSMASPVAPEDIDLTPQECGVGKIPPTYQIRFLPR test_WT_idx001358 test +beta-d-glucose N[C@@H](CCC(=O)O)C(=O)O MSSTHQLVSSMISSSSSTFLAPSNFNLRTRNACLPMAKRVNTCKCVATPQEKIEYKTKVSRNSNMSKLQAGYLFPEIARRRSAHLLKYPDAQVISLGIGDTTEPIPEVITSAMAKKAHELSTIEGYSGYGAEQGAKPLRAAIAKTFYGGLGIGDDDVFVSDGAKCDISRLQVMFGSNVTIAVQDPSYPAYVDSSVIMGQTGQFNTDVQKYGNIEYMRCTPENGFFPDLSTVGRTDIIFFCSPNNPTGAAATREQLTQLVEFAKKNGSIIVYDSAYAMYMSDDNPRSIFEIPGAEEVAMETASFSKYAGFTGVRLGWTVIPKKLLYSDGFPVAKDFNRIICTCFNGASNISQAGALACLTPEGLEAMHKVIGFYKENTNIIIDTFTSLGYDVYGGKNAPYVWVHFPNQSSWDVFAEILEKTHVVTTPGSGFGPGGEGFVRVSAFGHRENILEACRRFKQLYK test_WT_idx002540 test +nadh O=C1C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]1O MADKLHILLLNGPNLNMLGTREPDKYGTLTLTEIVNRLNAEADALNVTLDHLQSNAEYALIDRIHQAKDTVDYILINPAAFTHTSVAIRDALLAVSIPFIEIHLSNVHAREPFRQHSYLSDIAAGVICGFGADGYSYALQTAVKRLSQSH test_WT_idx012912 test +phosphate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSIPFTRWPEEFARRYREKGYWQDLPLTDILTRHAASDSIAVIDGERQLSYRELNQAADNLACSLRRQGIKPGETALVQLGNVAELYITFFALLKLGVAPVLALFSHQRSELNAYASQIEPALLIADRQHALFSGDDFLNTFVTEHSSIRVVQLLNDSGEHNLQDAINHPAEDFTATPSPADEVAYFQLSGGTTGTPKLIPRTHNDYYYSVRRSVEICQFTQQTRYLCAIPAAHNYAMSSPGSLGVFLAGGTVVLAADPSATLCFPLIEKHQVNVTALVPPAVSLWLQALIEGESRAQLASLKLLQVGGARLSATLAARIPAEIGCQLQQVFGMAEGLVNYTRLDDSAEKIIHTQGYPMCPDDEVWVADAEGNPLPQGEVGRLMTRGPYTFRGYYKSPQHNASAFDANGFYCSGDLISIDPEGYITVQGREKDQINRGGEKIAAEEIENLLLRHPAVIYAALVSMEDELMGEKSCAYLVVKEPLRAVQVRRFLREQGIAEFKLPDRVECVDSLPLTAVGKVDKKQLRQWLASRASA test_WT_idx014050 test +h2o2 OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O MGRIKSSSGRCSTARLEAVAVLVVVFGVASSSLRGCIAQQSGGGLTRGSFPEGFVFGTASAAYQYEGAVKEDGRGQTIWDTFAHTFGKITDFSNADVAVDQYHRFEEDIQLMADMGMDAYRFSIAWSRIYPNGVGQVNQAGIDHYNKLIDALLAKGIQPYVTLYHWDLPQALEDKYKGWLDRQIVDDFAAYAETCFREFGDRVKHWITLNEPHTVAIQGYDAGLQAPGRCSVLLHLYCKAGNSGTEPYVVAHHFILAHAAAASIYRTKYKATQNGQLGIAFDVMWFEPMSNTTIDIEAAKRAQEFQLGWFADPFFFGDYPATMRARVGERLPRFTADEAAVVKGALDFVGINHYTTYYTRHNNTNIIGTLLNNTLADTGTVSLPFKNGKPIGDRANSIWLYIVPRGMRSLMNYVKERYNSPPVYITENGMDDSNNPFISIKDALKDSKRIKYHNDYLTNLAASIKEDGCDVRGYFAWSLLDNWEWAAGYSSRFGLYFVDYKDNLKRYPKNSVQWFKALLKT test_WT_idx003217 test +ca2+ Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O MSDKLPYKVADIGLAAWGRKALDIAENEMPGLMRMRERYSASKPLKGARIAGCLHMTVETAVLIETLVTLGAEVQWSSCNIFSTQDHAAAAIAKAGIPVYAWKGETDEEYLWCIEQTLYFKDGPLNMILDDGGDLTNLIHTKYPQLLPGIRGISEETTTGVHNLYKMMANGILKVPAINVNDSVTKSKFDNLYGCRESLIDGIKRATDVMIAGKVAVVAGYGDVGKGCAQALRGFGARVIITEIDPINALQAAMEGYEVTTMDEACQEGNIFVTTTGCIDIILGRHFEQMKDAAIVCNIGHFDVEIDVKWLNENAVEKVNIKPQVDRYRLKNGRRIILLAEGRLVNLGCAMGHPSFVMSNSFTNQVMAQIELWTHPDKYPVGVHFLPKKLDEAVAEAHLGKLNVKLTKLTEKQAQYLGMSCDGPFKPDHYRY test_MD_idx007178 test +l-threonine CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CCCC(=O)O MALRGVSVRLLSRGPGLHVLRTWVSSAAQTEKGGRTQSQLAKSSRPEFDWQDPLVLEEQLTTDEILIRDTFRTYCQERLMPRILLANRNEVFHREIISEMGELGVLGPTIKGYGCAGVSSVAYGLLARELERVDSGYRSAMSVQSSLVMHPIYAYGSEEQRQKYLPQLAKGELLGCFGLTEPNSGSDPSSMETRAHYNSSNKSYTLNGTKTWITNSPMADLFVVWARCEDGCIRGFLLEKGMRGLSAPRIQGKFSLRASATGMIIMDGVEVPEENVLPGASSLGGPFGCLNNARYGIAWGVLGASEFCLHTARQYALDRMQFGVPLARNQLIQKKLADMLTEITLGLHACLQLGRLKDQDKAAPEMVSLLKRNNCGKALDIARQARDMLGGNGISDEYHVIRHAMNLEAVNTYEGTHDIHTLILGRAITGIQAFTASK test_MD_idx000700 test +d-glucose CCOP(=O)(OCC)Oc1ccc([N+](=O)[O-])cc1 MPLDPEVRNFLQVYYKANIIDFTKYQFQEIRQKVNELLAKAVPKDPVGETRDMKIKLEDYELPIRIYSPIKRTNNGLVMHFHGGAWILGSIETEDAISRILSNSCECTVISVDYRLAPEYKFPTAVYDCFNAIVWARDNAGELGIDKDKIATFGISAGGNLVAATSLLARDNKLKLTAQVPVVPFVYLDLASKSMNRYRKGYFLDINLPVDYGVKMYIRDEKDLYNPLFSPLIAEDLSNLPQAIVVTAEYDPLRDQGEAYAYRLMESGVPTLSFRVNGNVHAFLGSPRTSRQVTVMIGALLKDIFK test_WT_idx010949 test +h2o2 N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MLSTRTAAVAASASPASPWKLGGRSEGGASCDGCRTYRNTLRRRAAPAKVRALPPRRVDAVAMVSNAETETEKEQEEAAAASEELPVMPWATSVASGYTLLRDPHHNKGLAFTEEERDGHYLRGLLPPAVLSQELQIKKFMNTLRQYQTPLQRYIAMMNLQETDERLFYKLLIDNVVELLPFVYTPTVGEACQKYGSIFGRPQGLYVSLKDKGKVLEVLRNWPHRNIQVICVTDGERILGLGDLGCQGMGIPVGKLALYTALGGVDPSVALPITIDVGTNNEFLLNDEFYIGLRQKRATGEEYDELIEEFMSAVKQFYGEKVLIQFEDFANHNAFDLLEKYSKSHLVFNDDIQGTASVVLAGLLAALKMVGGTLAEQTYLFLGAGEAGTGIAELIALEISKQTNAPIEECRKKVWLVDSKGLIVDSRKGSLQPFKKPWAHEHEPLKTLYDAVQSIKPTVLIGTSGVGRTFTKEIIEAMSSFNERPIIFSLSNPTSHSECTAEQAYTWSQGRSIFASGSPFAPVEYEGKTFVPGQSNNAYIFPGLGLGLVISGAVRVHEDMLLAASKALADQATQDNFEKGSIFPPFTSIRKISAHIAAAVAGKAYELGLATRLPPPSDLVKYAENCMYTPVYRNYR test_MD_idx003014 test +geraniol N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2 MISLIAALAVDRVIGMENAMPWNLPADLAYFKRNTLNKPVIMGRHTWESIGRPLPGRKNIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNSHSYCFEILERR test_MD_idx000846 test +penicillin g C/C=C/C=O MAAVPIPTHMKAWVYHDFGNTPDVLKLDSNYPVPQINENQLLIKVVAASLNPIDYKRIHGALKAFNYFPPSIPGYDVAGVVAKVGSEVKKFKVGDEVYGDINHKALDKPKNVGTLAEYTVTEENVLALKPKNLSFLEAASLPLAMETAYEGLERAGLSPGKSIIVLGGAGGVGAFIIQLAKHVFGASKVVATASTTKQDLLRSLGADQPIDYTKENFEDLDEKFDVVYDAVGQPDKAVKALKEGGSLVSIAAPVPGFPDAFFLLTSDAVMLEKLNPYLESGKVKPLIDPKSPFPFSDTLDAFAYLETSRATGKIVIYPIP test_WT_idx007401 test +dopamine O=C(O)CC(=O)C(=O)O MPPQLHNGLDFSAKVIQGSLDSLPQEVRKFVEGNAQLCQPEYIHICDGSEEEYGRLLAHMQEEGVIRKLKKYDNCWLALTDPRDVARIESKTVIITQEQRDTVPIPKSGQSQLGRWMSEEDFEKAFNARFPGCMKGRTMYVIPFSMGPLGSPLAKIGIELTDSPYVVASMRIMTRMGTSVLEALGDGEFIKCLHSVGCPLPLKKPLVNNWACNPELTLIAHLPDRREIISFGSGYGGNSLLGKKCFALRIASRLAKEEGWLAEHMLILGITNPEGKKKYLAAAFPSACGKTNLAMMNPTLPGWKVECVGDDIAWMKFDAQGNLRAINPENGFFGVAPGTSVKTNPNAIKTIQKNTIFTNVAETSDGGVYWEGIDEPLAPGVTITSWKNKEWRPQDEEPCAHPNSRFCTPASQCPIIDPAWESPEGVPIEGIIFGGRRPAGVPLVYEALSWQHGVFVGAAMRSEATAAAEHKGKVIMHDPFAMRPFFGYNFGKYLAHWLSMAHRPAAKLPKIFHVNWFRKDKNGKFLWPGFGENSRVLEWMFGRIEGEDSAKLTPIGYVPKEDALNLKGLGDVNVEELFGISKEFWEKEVEEIDKYLEDQVNADLPYEIERELRALKQRISQM test_WT_idx012626 test +nadph N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(O)n1 MILSDKDIIDYVTSKRIIIKPFNKDFVGPCSYDVTLGDEFIIYDDEVYDLSKELNYKRIKIKNSILVCPLNYNLTEEKINYFKEKYNVDYVVEGGVLGTTNEYIELPNDISAQYQGRSSLGRVFLTSHQTAGWIDAGFKGKITLEIVAFDKPVILYKNQRIGQLIFSKLLSPADVGYSERKTSKYAYQKSVMPSLIHLDNHKKD test_WT_idx003840 test +d-arginine CC(C)(C)C(=O)C(=O)[O-] MALEIFEYLEKYDYEQVVFCQDKVSGLKAIIAIHDTTLGPALGGTRMWTYDSEEAAIEDALRLAKGMTYKNAAAGLNLGGAKTVIIGDPRKDKSEAMFRALGRYIQGLNGRYITAVDVGTTVDDMDIIHEETDFVTGISPSFGSSGNPSPVTAYGVYRGMKAAAKEAFGTDNLEGKVIAVQGVGNVAYHLCKHLHAEGAKLIVTDINKEAVQRAVEEFGATAVEPNEIYGVECDIYAPCALGATVNDETIPQLKAKVIAGSANNQLKEDRHGDIIHEMGIVYAPDYVINAGGVINVADELYGYNRERALKRVESIYDTIAKVIEISKRDGIATYVAADRLAEERIASLKNTRSTYLRNGRDIISRR test_MD_idx004424 test +h2o2 O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MAEQVALSRTQVCGILREELFQGDAFHQSDTHIFIIMGASGDLAKKKIYPTIWWLFRDGLLPENTFIVGYARSRLTVADIRKQSEPFFKATPEEKLKLEDFFARNSYVAGQYDDAASYQRLNSHMNALHLGSQANRLFYLALPPTVYEAVTKNIHESCMSQIGWNRIIVEKPFGRDLQSSDRLSNHISSLFREDQIYRIDHYLGKEMVQNLMVLRFANRIFGPIWNRDNIACVILTFKEPFGTEGRGGYFDEFGIIRDVMQNHLLQMLCLVAMEKPASTNSDDVRDEKVKVLKCISEVQANNVVLGQYVGNPDGEGEATKGYLDDPTVPRGSTTATFAAVVLYVENERWDGVPFILRCGKALNERKAEVRLQFHDVAGDIFHQQCKRNELVIHVQPNEAVYTKMMTKKPGMFFNPEESELDLTYGNRYKNVKLPDAYERLILDVFCGSQMHFVRSDELREAWRIFTPLLHQIELEKPKPIPYIYGSRGPTEADELMKRVGFQYEGTYKWVNPHKL test_MD_idx003098 test +nad+ CCCCCO MANQVIRCKAAVAWEAGKPLSIEEIEVAPPQAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKPILHFMGTSTFSEYTVVADISVAKIDPSAPLDKVCLLGCGISTGYGAAVNTAKVEPGSTCAVFGLGGVGLAVIMGCKVAGASRIIGIDINKDKFAKAKEFGATECINPQDFSKSIQEVLIEMTDGGVDFSFECIGNVKVMRSALEAAHKGWGVSVVVGVAASGEEISTRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTGNLSFDQINKAFDLMHSGNSIRTVLKM test_WT_idx000015 test +octanal CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MKLWFSTLKLKKAAAVLLFSCVALAGCANNQTNASQPAEKNEKTEMKDDFAKLEEQFDAKLGIFALDTGTNRTVAYRPDERFAFASTIKALTVGVLLQQKSIEDLNQRITYTRDDLVNYNPITEKHVDTGMTLKELADASLRYSDNAAQNLILKQIGGPESLKKELRKIGDEVTNPERFEPELNEVNPGETQDTSTARALVTSLRAFALEDKLPSEKRELLIDWMKRNTTGDALIRAGVPDGWEVADKTGAASYGTRNDIAIIWPPKGDPVVLAVLSSRDKKDAKYDDKLIAEATKVVMKALNMNGK test_WT_idx012133 test +butanal N[C@@H](CCC(=O)O)C(=O)O MADILKSVKRIVVKVGSSILVDNQEIAAHRIEALCQFIADLQTKYEVILVTSGAVAAGYTKKEMDKSYVPNKQALASMGQPLLMHMYYTELQKHGILCAQMLLAAYDLDSRKRTINAHNTIEVLISHKVIPIINENDATALEELVFGDNDRLSALVAHHFKANLLVILSDIDGYYTENPRTSTNATIRSVVHELSPDDLVAEATPNNRFATGGIVTKLQAAQFLLERGGKMYLSSGFHLEKARQFLLGGSHEIGTLFYSRVSS test_WT_idx009876 test +h2o2 N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAVTMYYEDDVEVSALAGKQIAVIGYGSQGHAHAQNLRDSGHNVIIGLPHGEDFDKAKEDGFETFEVGEAVAKADVIMVLAPDELQQSIYEEDIKPNLKAGSALGFAHGFNIHFGYIKVPEDVDVFMVAPKAPGHLVRRTYTEGFGTPALFVSHQNASGHAREIAMDWAKGIGCARVGIIETTFKEETEEDLFGEQAVLCGGLTALVEAGFETLTEAGYAGELAYFEVLHEMKLIVDLMYEGGFTKMRQSISNTAEFGDYVTGPRIITDAVKKNMKLVLADIQSGKFAQDFVDDFKAGRPKLTAYREAAKNLEIEKIGAELRKAMPFTQSGDDDAFKIYQ test_MD_idx002997 test +phosphate COc1ccccc1O MARLQSLLPYFSLLLAAPAYAAIGPVANLTISDAEIAPDGFTRAAVVVNGVSPGPLIKGNKGDRFQINVVNQLTNHTMSKTTSIHWHGLFQEGTNWADGPAFVTQCPIASGNSFLYDFRVPDQAGTFWYHSHLPTQYCDGLRGPLVVYDPHDPLAHMYDVDDDSTVITLTEWYHTAAQLGRRFPVGDANSTLINGLGRSTATPTADLAVVNVTQAKRYRFRLVSMACDPSFNFSIVGHDLTVIEADGVETQPVTVSTITIFAAQRYSFVLTANQMIDNYWIRANPAFGDVGFAGGLNSAILRYDGAAPIEPVTSQQSTQILLNETDLHPYVPKKTPGKPKKGGVDLALNMVFGFNTTNFFINNATFVPPTVPVLLQILSGAQSAQDLLPAGSVYTLPKNASIEITFPANANAAGSPHPLHLHGHTFAVVRSAGSTAYNYDNPVWRGTVSTGLASANDNVTIRFQTDNPGPWFLHCHIDFHLNAGFAVVLAEDVPDVAYANPVPQEWKNLCPTYDALSPNDQ test_WT_idx006394 test +d-glucose 1-phosphate N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MSNLVLYTLHLSPPCRAVELTAKALGLELEQKTINLLTGDHLKPEFVKLNPQHTIPVLDDNGTIITESHAIMIYLVTKYGKDDSLYPKDPVKQARVNSALHFESGVLFARMRFIFERILFFGKSDIPEDRVEYVQKSYELLEDTLVDDFVAGPTMTIADFSCISTISSIMGVVPLEQSKHPRIYAWIDRLKQLPYYEEANGGGGTDLGKFVLAKKEENAKA test_WT_idx009142 test +nad+ CC([O-])=N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)O MPEHDVRLQQLTVWLDEQLNDLFRDNAWGEVPAGSLTAASSDASFRRYFRWQGAGHSFVIMDAPPPQENCRPFVAIDHLLASADVHVPLIHAQDLERGFLLLGDLGTQTYLDIINADNADGLFADAIDALLKFQRLPMDAPLPSYDDALLRREVELFPEWYVGRELGLTFTDAQKATWQRVSQLLIDSALAQPKVLVHRDYMPRNLMQSTPNPGVLDFQDAVYGPVTYDITCLFKDAFVSWPQARVEGWLGDYWQQAQAAGIPVHAEFEAFHRASDLMGVQRHLKVIGIFARICHRDGKPRYLGDVPRFFAYINEVIGRRPELAELGELIAELQAGARA test_WT_idx009678 test +5alpha-androstane-3alpha,17beta-diol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSSSAMPDVPAPLTNLQFKYTKIFINNEWHSSVSGKKFPVFNPATEEKLCEVEEGDKEDVDKAVKAARQAFQIGSPWRTMDASERGRLLNKLADLIERDRLLLATMEAMNGGKLFSNAYLMDLGGCIKTLRYCAGWADKIQGRTIPMDGNFFTYTRSEPVGVCGQIIPWNFPLLMFLWKIGPALSCGNTVVVKPAEQTPLTALHMGSLIKEAGFPPGVVNIVPGYGPTAGAAISSHMDVDKVAFTGSTEVGKLIKEAAGKSNLKRVSLELGGKSPCIVFADADLDNAVEFAHQGVFYHQGQCCIAASRLFVEESIYDEFVRRSVERAKKYVLGNPLTPGVSQGPQIDKEQYEKILDLIESGKKEGAKLECGGGPWGNKGYFIQPTVFSDVTDDMRIAKEEIFGPVQQIMKFKSLDDVIKRANNTFYGLSAGIFTNDIDKAITVSSALQSGTVWVNCYSVVSAQCPFGGFKMSGNGRELGEYGFHEYTEVKTVTIKISQKNS test_WT_idx001547 test +oxaloacetate O=C(O)[C@H]1CCCN1 MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL test_WT_idx001839 test +n1,n11-diethylnorspermine O=O MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTSGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL test_MD_idx004577 test +nad+ Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1 MINKRSKVILHGNVKKTRRTGVYMISLDNSGNKDFSSNFSSERIRYAKWFLEHGFNIIPIDPESKKPVLKEWQKYSHEMPSDEEKQRFLKMIEEGYNYAIPGGQKGLVILDFESKEKLKAWIGESALEELCRKTLCTNTVHGGIHIYVLSNDIPPHKINPLFEENGKGIIDLQSYNSYVLGLGSCVNHLHCTTDKCPWKEQNYTTCYTLYNELKEISKVDLKSLLRFLAEKGKRLGITLSKTAKEWLEGKKEEEDTVVEFEELRKELVKRDSGKPVEKIKEEICTKSPPKLIKEIICENKTYADVNIDRSRGDWHVILYLMKHGVTDPDKILELLPRDSKAKENEKWNTQKYFVITLSKAWSVVKKYLEAKRKAQKDKSTAKALLIEAIAEEVLHEHFLVTFIQTDQLKESKIGLFRFNKKKGIFEPFDERIEKIINVKLEEYKEFPLGSDKSRVIRNIKEEIMRRTQRLLLEESLRIAFRNGTLEWDSKGVTWYDVKERTPKVYSFNYVDWNLKIEEIEKFNMKEITVEDIENLARRVCPRSLETFKQWVDDKWVLLFEVIGYTFYPKYIFNKAILLTGAGANGKSTFLNLLLKILGQKNVSAMPLKRIMESDRFASIELFHKLANVSSELFAFKITNTDLFKKLTGEDYIEGQKKFRDPIYFINYAKLFNATNELPVVSDQSYGFWRRWIVIEFPHQFPPDPNFFDKTFTVEEVEGVITVAVIAFARVLQQKKFDFEDSSANVKELWERKTDSVYAFVKELLETERAEYDPANGDLFMPTEDFYQAYLEWSEENDTKAESKAVVTQRLQSKFRITKDKKKINGKRVWCYVGIRLKNNNISTGGGQDGDSPNSLLELYKEFQGKVVSRKDLYDMLKLRAFELLELCEKRNICHWIDEEHVRFD test_WT_idx010053 test +1,4-benzoquinone C[C@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@H](O)[C@@H](O)[C@H]1O MAFPAGFGWAAATAAYQVEGGWDADGKGPCVWDTFTHQGGERVFKNQTGDVACGSYTLWEEDLKCIKQLGLTHYRFSLSWSRLLPDGTTGFINQKGIDYYNKIIDDLLKNGVTPIVTLYHFDLPQTLEDQGGWLSEAIIESFDKYAQFCFSTFGDRVKQWITINEANVLSVMSYDLGMFPPGIPHFGTGGYQAAHNLIKAHARSWHSYDSLFRKKQKGMVSLSLFAVWLEPADPNSVSDQEAAKRAITFHLDLFAKPIFIDGDYPEVVKSQIASMSQKQGYPSSRLPEFTEEEKKMIKGTADFFAVQYYTTRLIKYQENKKGELGILQDAEIEFFPDPSWKNVDWIYVVPWGVCKLLKYIKDTYNNPVIYITENGFPQSDPAPLDDTQRWEYFRQTFQELFKAIQLDKVNLQVYCAWSLLDNFEWNQGYSSRFGLFHVDFEDPARPRVPYTSAKEYAKIIRNNGLEAHL test_WT_idx011161 test +nitrocefin Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)C=O)[C@@H](O)[C@H]1O MGRVYYGGVERTYLYRGRILNLALEGRYEIVEHKPAVAVIALREGRMLFVRQMRPAVGLAPLEIPAGLIEPGEDPLEAARRELAEETGLSGDLTYLFSYFVSPGFTDEKTHVFLAENLKEVEAHPDEDEAIEVVWMRPEEALERHQRGEVEFSAAGLVGVLYYHAFLRGR test_MD_idx007612 test +ethanol O=C1C(=O)c2ccccc2-c2ccccc21 MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY test_WT_idx000468 test +s-propyl thioacetate Cc1cccc(O)c1O GIASPYAPMGVATPVDGGYILNGRWSFSSGTDHCDWVMIGAAVGDKDGNRLNPPQSLHVLLPRSDYRIDHDSWNVVGLRGTGSKDLIVENAFLPEYRTLRAERVMGGVAWQDAGRDETLYKFPFSCIFPLGITSSLIGIAEGALNCYIESQRERVTVSGTAIKQDPYVLSNLGDAAAEIAASRAALLETVDRFWDLTERGIRGHLRATRDRTPDPGRRGHGGPCAPSNEIFFAGRRAGALQLSNPLQRFWRDAHAGLSHAIHVPGSIFHAATLTQLGEEPQGMNAGR test_WT_idx006561 test +1-chloro-2,4-dinitrobenzene N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MDPKHQRAALNDGHSIPVLGLGTYAPDAVPKSEAGEATKIAIDVGYRHIDSSHAYQNEEEVGLAIRSKIADGTVKREDVFYTSKLWCTFFRPELVRTGLEQSLKKLQLDYVDLYLMHFPVAMKPGKELYPKDEQGKIILDIVDICATWEAMEKCRDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSIDVVLVAYGALGSSRDPKWVDQSYPVLLEDPVICALAKKHKRSPALIALRYQLQRGVVVLAKSFIEKEIKENIQVFEFQLSSEDMKALDGLNKNLRYYPADIFIGYPNYPFSDEY test_WT_idx005295 test +nadh O=P(O)(O)OC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O MTNPSNSNLQALREELCTPGLDQGHLFEGWPETVDECNERQIALLTDLYMFSNMYPGGVAQYIRNGHELLARESEEVDFAALEMPPLIFEAPSLHRRTAERTALENAGTAMLCKTVFVLVAGGLGERLGYSSIKVSLPVETATNTTYLAYYLRWAQRVGGKEVPFVIMTSDDTHDRTLQLLRELQLEVPNLHVLKQGQVFCFADSAAHLALDETGKLLRKPHGHGDVHSLIYNATVKRDVVPDSGDGTATAQPLVNDWLAAGYESIVFIQDTNAGATITIPISLALSAEHSLDMNFTCIPRVPKEPIGLLCRTKKNSGDPWLVANVEYNVFAEVSRALNKDGGDEVSDPTGFSPFPGSVNTLVFKLSSYVDRLRESHGIVPEFINPKYSDETRRSFKKPARIESLMQDIALLFSEDDYRVGGTVFERFSYQPVKNSLEEAAGLVAQGNGAYCAATGEAAFYELQRRRLKAIGLPLFYSSQPEVTVAKDAFGVRLFPIIVLDTMCASSGSLDDLARVFPTPEKVHIDQHSTLIVEGRVIIESLELYGALTIRGPTDSMALPHVVRNAVVRNAGWSVHAILSLCAGRDSRLSEVDRIRGFVLKKTAMAVMDCNTKGESEAGAPSGAADPAKL test_WT_idx010120 test +piperacillin Nc1ccccc1C(=O)C[C@@H](N)C(=O)O MRVVVIGAGVIGLSTALCIHERYHSVLQPLDIKVYADRFTPLTTTDVAAGLWQPYLSDPNNPQEADWSQQTFDYLLSHVHSPNAENLGLFLISGYNLFHEAIPDPSWKDTVLGFRKLTPRELDMFPDYGYGWFHTSLILEGKNYLQWLTERLTERGVKFFQRKVESFEEVAREGADVIVNCTGVWAGALQRDPLLQPGRGQIMKVDAPWMKHFILTHDPERGIYNSPYIIPGTQTVTLGGIFQLGNWSELNNIQDHNTIWEGCCRLEPTLKNARIIGERTGFRPVRPQIRLEREQLRTGPSNTEVIHNYGHGGYGLTIHWGCALEAAKLFGRILEEKKLSRMPPSHL test_WT_idx007675 test +pyruvate C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MTGKKRSASSSRWLQEHFSDKYVQQAQKKGLRSRAWFKLDEIQQSDKLFKPGMTVVDLGAAPGGWSQYVVTQIGGKGRIIACDLLPMDPIVGVDFLQGDFRDELVMKALLERVGDSKVQVVMSDMAPNMSGTPAVDIPRAMYLVELALEMCRDVLAPGGSFVVKVFQGEGFDEYLREIRSLFTKVKVRKPDSSRARSREVYIVATGRKP test_WT_idx008053 test +guanine OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O MAHVRRKVATLNMALAGSLLMVLGAQSALAQGNFSRQEAARMAHRPGVMPRGGPLFPGRSLAGVPGFPLPSIHTQQAYDPQSDFTARWTRADALQIKAHSDATVAAGQNSLPAQLTMPNIPADFPVINPDVWVWDTWTLIDKHADQFSYNGWEVIFCLTADPNAGYGFDDRHVHARIGFFYRRAGIPASRRPVNGGWTYGGHLFPDGASAQVYAGQTYTNQAEWSGSSRLMQIHGNTVSVFYTDVAFNRDANANNITPPQAIITQTLGRIHADFNHVWFTGFTAHTPLLQPDGVLYQNGAQNEFFNFRDPFTFEDPKHPGVNYMVFEGNTAGQRGVANCTEADLGFRPNDPNAETLQEVLDSGAYYQKANIGLAIATDSTLSKWKFLSPLISANSVNDQTERPQVYLHNGKYYIFTISHRTTFAAGVDGPDGVYGFVGDGIRSDFQPMNYGSGLTMGNPTDLNTAAGTDFDPSPDQNPRAFQSYSHYVMPGGLVESFIDTVENRRGGTLAPTVRVRIAQNASAVDLRYGNGGLGGYGDIPANRADVNIAGFIQDLFGQPTSGLAAQASTNNAQVLAQVRQFLNQ test_MD_idx005253 test +nitrite COc1ccc2c(c1)O[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N2O MAPLLAAAMNHAAAHPGLRSHLVGPNNESFSRHHLPSSSPQSSKRRCNLSFTTRSARVGSQNGVQMLSPSEIPQRDWFPSDFTFGAATSAYQIEGAWNEDGKGESNWDHFCHNHPERILDGSNSDIGANSYHMYKTDVRLLKEMGMDAYRFSISWPRILPKGTKEGGINPDGIKYYRNLINLLLENGIEPYVTIFHWDVPQALEEKYGGFLDKSHKSIVEDYTYFAKVCFDNFGDKVKNWLTFNEPQTFTSFSYGTGVFAPGRCSPGLDCAYPTGNSLVEPYTAGHNILLAHAEAVDLYNKHYKRDDTRIGLAFDVMGRVPYGTSFLDKQAEERSWDINLGWFLEPVVRGDYPFSMRSLARERLPFFKDEQKEKLAGSYNMLGLNYYTSRFSKNIDISPNYSPVLNTDDAYASQEVNGPDGKPIGPPMGNPWIYMYPEGLKDLLMIMKNKYGNPPIYITENGIGDVDTKETPLPMEAALNDYKRLDYIQRHIATLKESIDLGSNVQGYFAWSLLDNFEWFAGFTERYGIVYVDRNNNCTRYMKESAKWLKEFNTAKKPSKKILTPA test_WT_idx003185 test +glyceraldehyde CC(=O)[O-] MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTALEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV test_MD_idx001436 test +atp N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MAPKSLFYTLFSSLTVALAASVPQTDYEVIVVGGGPAGLTALSGLSRVRRKTALFDSHEYRNAATRNMHDVIGNDGTVPSEFRGLAREQISRYDTATFIDKRVNTIETVSDEATNTSYFRAQDADGKAYTARKVVLGTGLVDILPDVPGLQEAWGKGVYWCPWCDGYEHRDQPFGILGALPDVVGSVLEVYTLNTDIIAFVNGTQTPDQEAELAKKYPNWEAQLEAYNVRLENETIASFERIQDGSWVKDRNGTRQIDIFRVHFTNGSSVDRNAFITNYPSEQRSDLPKQLGLAMLGNKIDATTNPGMRTSLPGVWAIGDCNSDNSTNVPHAMFSGKKAAVFAHVEMAKEESNTAIDKRDDFVKEVEKRMGNDMEKIYNRSRGL test_WT_idx007964 test +decanoyl-coa CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)CC2(C)C)C(C)(C)CCC1 METIFNRNKEEHPEPIKAEVQGQLPTWLQGVLLRNGPGMHTIGDTKYNHWFDGLALLHSFTFKNGEVYYRSKYLRSDTYNCNIEANRIVVSEFGTMAYPDPCKNIFAKAFSYLSHTIPEFTDNCLINIMKTGDDYYATSETNFIRKIDPQTLETLDKVDYSKYVAVNLATSHPHYDSAGNILNMGTSIVDKGRTKYVLFKIPSSVPEKEKKKSCFKHLEVVCSIPSRSLLQPSYYHSFGITENYIVFIEQPFKLDIVKLATAYIRGVNWASCLSFHKEDKTWFHFVDRKTKKEVSTKFYTDALVLYHHINAYEEDGHVVFDIVAYRDNSLYDMFYLKKLDKDFEVNNKLTSIPTCKRFVVPLQYDKDAEVGSNLVKLPTSATAVKEKDGSIYCQPEILCEGIELPRVNYDYNGKKYKYVYATEVQWSPVPTKIAKLNVQTKEVLHWGEDHCWPSEPIFVPSPDAREEDEGVVLTCVVVSEPNKAPFLLILDAKTFKELGRATVNVEMHLDLHGMFIPQNDLGAETE test_WT_idx006611 test +d-3-hydroxybutyrate [2H]C=CCOC(=O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C=O MRNPLRYTLLAFLLGHLGIAQSAPLTADQDHAQLLHVLGIENLRRGADGNTDSPFAANTDEAKANTALDSLPPLLTSVSGQAIASATDWEANRPALLNTFSQEIYGYVPGGAPELHWKAGSTTPIDDSGTSAIRQHFTSTLVHPENAALNLSLNFTLVLPKSNKPVPVVVVMSFDPGIWERFRDRMPAERYAQIQADNARWREQVVNAGWGYAEIIPTEFQADSGDGLSQGIIGFVNNGKPRNPTDWGALRAWAWSASQVLTYLQTDSRVAADRISVHGHSRFGKAALVAMAFDNRFAAGFISSSGEGGAKLWRRNFGEQVGNLAGAGEYHWMAGNFVKYAGPKKVNDIPVDAHQLLALCAPRPVLVSVGSQGESWVDPKGMLLAAYHATPAYALFGEQGVTQNELPAVGNGLLAGKLAFRQHEGGHTPAPNWETFITFATRQWASPNRLK test_WT_idx010360 test +meso-2,6-diaminoheptanedioate N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(O)n1 MKEAGILFEELVSIMEKLRSPEGCEWDRKQTHESLKPYLIEECYELIEAIDEKNDDMMKEELGDVLLQVVFHAQIARERGAFTIEDVIRTLNEKLIRRHPHVFGDSPGYSYKQWEDIKAQEKGKKKSSRIGEINPLVPALSMARRIQENASQVGFDWKDPEGVYEKIEEELKELKEAKDPRELEEEFGDLLFSIVNLSRFLNVDPESALRKATRKFVERFKKMEELIEKDGLVLEELPIEKLDEYWEKAKGGDET test_WT_idx012482 test +atp C[C@H](CCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C MNLVQDKVTIITGGTRGIGFAAAKIFIDNGAKVSIFGETQEEVDTALAQLKELYPEEEVLGFAPDLTSRDAVMAAVGQVAQKYGRLDVMINNAGITSNNVFSRVSEEEFKHIMDINVTGVFNGAWCAYQCMKDAKKGVIINTASVTGIFGSLSGVGYPASKASVIGLTHGLGREIIRKNIRVVGVAPGVVNTDMTNGNPPEIMEGYLKALPMKRMLEPEEIANVYLFLASDLASGITATTVSVDGAYRP test_WT_idx005711 test +l-glutamine CSCC[C@H](N=C(O)[C@H](Cc1c[nH]c2ccccc12)N=C(O)CN=C(O)[C@H](Cc1ccc(O)cc1)N=C(O)[C@H](C)N=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](CC(C)C)N=C(O)[C@H](Cc1c[nH]c2ccccc12)N=C(O)[C@@H]1CCCN1C(=O)CN=C(O)[C@@H]1CCC(O)=N1)C(O)=N[C@@H](CC(=O)O)C(O)=N[C@@H](Cc1ccccc1)C(=N)O MDARHQPWFLVFATFLLVSGLPAPEKFVKDIDGGIDQDIFDINQGLGLDLFEGDIKLEANGKNSIIGDHKRWPHTIPYVLEDSLEMNAKGVILNAFERYRLKTCIDFKPWSGEANYISVFKGSGCWSSVGNIHAGKQELSIGTNCDRIATVQHEFLHALGFWHEQSRADRDDYVIIVWDRIQPGYEHNFNIYNDSVSDSLNVPYDYTSVMHYSKTAFQNGTESTIVTRISEFEDVIGQRMDFSDYDLLKLNQLYNCTSSLSFMDSCDFELENICGMIQSSGDSADWQRVSQVLSGPESDHSKMGQCKDSGFFMHFNTSILNEGATAMLESRLLYPKRGFQCLEFYLYNSGSGNDQLNIYTREYTTGQQGGVLTLQRQIKEVPIGSWQLHYVTLQVTKKFRVVFEGLRGPGTSSGGLSIDDINLSETRCPHHIWHIQNFTQILGGQDTSVYSPPFYSSKGYAFQIYMDLRSSTNVGIYFHLISGANDDQLQWPCPWQQATMTLLDQNPDIRQRMFNQRSITTDPTMTSDNGSYFWDRPSKVGVTDVFPNGTQFSRGIGYGTTVFITRERLKSREFIKGDDIYILLTVEDISHLNSTSAVPDPVPTLAVHNACSEVVCQNGGICVVQDGRAECKCPAGEDWWYMGKRCEKRGSTRDTVIIAVSSTVTVFAVMLIITLVSVYCTRRKYRKKARANTAAMTLENQHAF test_MD_idx007247 test +mn2+ O=C(CO)COP(=O)(O)O MDAEAEVVHPVGIEMVHRTRPEDAFPRNWVRLGRDRFAVEAVLPHDHPFFAPVGDDLHDPLLVAEAMRQAAMLAFHAGYGIPLGYHFLLTELDYVCHPEHLGVGGEPTEIGLEVFCSDLKWRAGLPAQGRVGWAVHRGDRLAATGVAATRFSTPKAYRRMRGDVPVEGISLPETAPVPASPAGRARVEDVVLSGTGREGVWELRVDTRHPTLFQRPNDHVPGMLLLEAARQAACLVAGPAGIVPVEARTRFHRYSEFGSPCWIGAVVQPGADEDTVTVRVTGHQDGETVFSTVLSGPRAHG test_WT_idx008340 test +n-acetyl-l-tyrosine methyl ester CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)/C=C/c1ccc(O)cc1 MAVTVCVTGAGGFIGSWIVKLLLDRGYAVRGTSRRADDPKNAHLWALDGAAERLTMLQVDLLDRASLRAAFDGCDGVIHTASPMHDNPEEIIEPIIAGTRNVVEAAADAGVRRLVISSTIGTMYMNPHRDPDAPLEEWSWSDLEHCKKTANWYCYAKTIAEQSAWQAARARGLDLAVVIPVVVLGELMQPSMNTSTLHILKYLTGQAKDYVNESHAYVHVKDAAEAHVQVLEAPGAGGHRYVCAERTLHRGELCRMLAQLFPEYPIPTRCKDEVNPPKKGYKFTNQPLKDLGIRFTPAHEYLYEAVKSLQEKDFLSKASVTEVTESSSSPPQKLRLTTLISNL test_WT_idx007181 test +jasmonate O=C([O-])[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO MTLPKIKQVRAWFTGGATAEKGAGGGDYHDQGANHWIDDHIATPMSKYRDYEQSRQSFGINVLGTLVVEVEAENGQTGFAVSTAGEMGCFIVEKHLNRFIEGKCVSDIKLIHDQMLSATLYYSGSGGLVMNTISCVDLALWDLFGKVVGLPVYKLLGGAVRDEIQFYATGARPDLAKEMGFIGGKMPTHWGPHDGDAGIRKDAAMVADMREKCGEDFWLMLDCWMSQDVNYATKLAHACAPYNLKWIEECLPPQQYESYRELKRNAPVGMMVTSGEHHGTLQSFRTLSETGIDIMQPDVGWCGGLTTLVEIAAIAKSRGQLVVPHGSSVYSHHAVITFTNTPFSEFLMTSPDCSTMRPQFDPILLNEPVPVNGRIHKSVLDKPGFGVELNRDCNLKRPYSH test_WT_idx013066 test +sphingosine CC(C)=C1CC[C@H](C)CC1=O MAEEVSNKQVILKNYVTGYPKESDMEIKNVTIKLKVPEGSNDVVVKNLYLSCDPYMRSRMRKIEGSYVESFAPGSPITGYGVAKVLESGDPKFQKGDLVWGMTGWEEYSIITPTQTLFKIHDKDVPLSYYTGILGMPGMTAYAGFHEVCSPKKGETVFVSAASGAVGQLVGQFAKMLGCYVVGSAGSKEKVDLLKSKFGFDEAFNYKEEQDLSAALKRYFPDGIDIYFENVGGKMLDAVLVNMKLYGRIAVCGMISQYNLEQTEGVHNLFCLITKRIRMEGFLVFDYYHLYPKYLEMVIPQIKAGKVVYVEDVAHGLESAPTALVGLFSGRNIGKQVVMVSRE test_WT_idx005872 test +diphosphate O=C(O)c1ccccc1[O-] MSIPFTRWPEEFARRYREKGYWQDLPLTDILTRHAASDSIAVIDGERQLSYRELNQAADNLACSLRRQGIKPGETALVQLGNVAELYITFFALLKLGVAPVLALFSHQRSELNAYASQIEPALLIADRQHALFSGDDFLNTFVTEHSSIRVVQLLNDSGEHNLQDAINHPAEDFTATPSPADEVAYFQLSGGTTGTPKLIPRTHNDYYYSVRRSVEICQFTQQTRYLCAIPAAHNYAMSSPGSLGVFLAGGTVVLAADPSATLCFPLIEKHQVNVTALVPPAVSLWLQALIEGESRAQLASLKLLQVGGARLSATLAARIPAEIGCQLQQVFGMAEGLINYTRLDDSAEKIIHTQGYPMCPDDEVWVADAEGNPLPQGEVGRLMTRGPYTFRGYYKSPQHNASAFDANGFYCSGDLISIDPEGYITVQGREKDQINRGGEKIAAEEIENLLLRHPAVIYAALVSMEDELMGEKSCAYLVVKEPLRAVQVRRFLREQGIAEFKLPDRVECVDSLPLTAVGKVDKKQLRQWLASRASA test_MD_idx009210 test +spermine OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O MDEILKQEMQKELTTRILPYWMERMVDQENGGFYGRITGQEELMPRADKGAILNARILWTYSAAYRLLGREEYKEMANRAKRYLIDHFYDSEFGGVYWSLNYRGEPLDTKKQIYAIGFAIYGLSEFHRATGDPEALMYAVRLFNDIESHSFDGLKNGYCEALTREWNEIADMRLSEKDANERKTMNTHLHILEPYTNLYRVWKDARLERQLYNLIGLFTEKILDKDTSHLQLFFDNDWQSKYPVVSYGHDIEASWLLHEAARVLGDAGLIAEIEPVVKKIAAAASEGLTSDGGMIYEKNLTTGHIDGDYHWWVQAETVVGYYNLFRYFGDRGALQHSIDCWEFIKRHLTDDVHGEWFWSLRADGSLNRDDDKAGFWKCPYHNGRMCIELLGE test_WT_idx013465 test +9,10-phenanthroquinone N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(O)n1 MSLSNKLTLDKLDVKGKRVVMRVDFNVPMKNNQITNNQRIKAAVPSIKFCLDNGAKSVVLMSHLGRPDGVPMPDKYSLEPVAVELKSLLGKDVLFLKDCVGPEVEKACANPAAGSVILLENLRFHVEEEGKGKDASGNKVKAEPAKIEAFRASLSKLGDVYVNDAFGTAHRAHSSMVGVNLPQKAGGFLMKKELNYFAKALESPERPFLAILGGAKVADRIQLINNMLDKVNEMIIGGGMAFTFLKVLNNMEIGTSLFDEEGAKIVKDLMSKAEKNGVKITLPVDFVTADKFDENAKTGQATVASGIPAGWMGLDCGPESSKKYAEAVTRAKQIVWNGPVGVFEWEAFARGTKALMDEVVKATSRGCITIIGGGDTATCCAKWNTEDKVSHVSTGGGASLELLEGKVLPGVDALSNI test_MD_idx001477 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=C([O-])[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O MLNRLLVTGAAGGVGSAIRPHLGTLAHEVRLSDIVDLGAAEAHEEIVACDLADARAVHDLVKDCDGIIHLGGVSVERPWNDILQANILGAYNLYEAARKHGVKRVVFASSNHVTGFYPRTTRIDTEVPRRPDSLYGLSKCFGEDLASLYYHKFDIETACVRIGSCFPKPKDVRMIATWLSVDDFMRLMKRAFVAPKLGCTVVYGASANTESWWDNDKSAFLGWVPQDSSEIWREEIEQQAGEIDPNDPAVIYQGGKFVAAGHPDDAE test_MD_idx002658 test +phenazine ethosulfate CC(C)C=O MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPLQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNNSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP test_MD_idx002482 test +nad+ O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O MALKNKVQLITYPDSLGGNLKTLNDVLEKYFSDVFGGVHILPPFPSSGDRGFAPITYSEIEPKFGTWYDIKKMAENFDILLDLMVNHVSRRSIYFQDFLKKGRKSEYADMFITLDKLWKDGKPVKGDIEKMFLRRTLPYSTFKIEETGEEEKVWTTFGKTDPSEQIDLDVNSHLVREFLLEVFKTFSNFGVKIVRLDAVGYVIKKIGTSCFFVEPEIYEFLDWAKGQAASYGIELLLEVHSQFEVQYKLAERGFLIYDFILPFTVLYTLINKSNEMLYHYLKNRPINQFTMLDCHDGIPVKPDLDGLIDTKKAKEVVDICVQRGANLSLIYGDKYKSEDGFDVHQINCTYYSALNCDDDAYLAARAIQFFTPGIPQVYYVGLLAGVNDFEAVKKTKEGREINRHNYGLKEIEESVQKNVVQRLLKLIRFRNEYEAFNGEFFIEDCRKDEIRLTWKKDDKRCSLFIDLKTYKTTIDYINENGEEVKYLV test_WT_idx002298 test +nadh O=C(O)CC(O)(CC(=O)C(=O)O)C(=O)O MNTLIGKTGIVVRNIQRAELDSIDALGRLGVATVHEAQNRKGLLSSKMRPIQQGTSLAGSAVTVLVAPGDNWMFHVAVEQCRPGDVLVVSPSSPCTDGYFGDLLATSLQARGVRALIVDAGVRDTQTLRDMGFAVWARAINAQGTVKETLGSVNLPVICGGQLINPGDIVVADDDGVVVVRRDECESTLVAAAERAGLEEEKRLRLAAGELGLDIYKMRERLEAKGLRYVDNIEDLEG test_WT_idx012846 test +3-phosphooxypyruvate CCOP(=O)(OCC)Oc1ccc(Cl)cc1 MAKLIALTLLGMGLALFRNHQSSYQTRLNALREVQPVELPNCNLVKGIETGSEDLEILPNGLAFISSGLKYPGIKSFNPNSPGKILLMDLNEEDPTVLELGITGSKFDVSSFNPHGISTFTDEDNAMYLLVVNHPDAKSTVELFKFQEEEKSLLHLKTIRHKLLPNLNDIVAVGPEHFYGTNDHYFLDPYLQSWEMYLGLAWSYVVYYSPSEVRVVAEGFDFANGINISPDGKYVYIAELLAHKIHVYEKHANWTLTPLKSLDFNTLVDNISVDPETGDLWVGCHPNGMKIFFYDSENPPASEVLRIQNILTEEPKVTQVYAENGTVLQGSTVASVYKGKLLIGTVFHKALYCEL test_WT_idx010924 test +nadph O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 MDRRGFNRRVLLGGAAAATSLSIAPEVAGAAPAAKGITARTAPAGGEVRHLKMYAEKLADGQMGYGFEKGKASVPGPLIEVNEGDTLHIEFTNTMDVRASLHVHGLDYEISSDGTAMNKSDVEPGGTRTYTWRTHKPGRRDDGTWRPGSAGYWHYHDHVVGTEHGTGGIRNGLYGPVIVRRKGDVLPDATHTIVFNDMTINNRKPHTGPDFEATVGDRVEIVMITHGEYYHTFHMHGHRWADNRTGILTGPDDPSRVIDNKITGPADSFGFQIIAGEGVGAGAWMYHCHVQSHSDMGMVGLFLVKKPDGTIPGYEPHEHGGATAKSGESGEPTGGAAAHEHEH test_WT_idx001071 test +syringaldazine CC(=O)CC(=O)[O-] MLKGKVAVVTGSTSGIGLGIATALAAQGADIVLNGFGDAAEIEKVRAGLAAQHGVKVLYDGADLSKGEAVRGLVDNAVRQMGRIDILVNNAGIQHTALIEDFPTEKWDAILALNLSAVFHGTAAALPHMKKQGFGRIINIASAHGLVASANKSAYVAAKHGVVGFTKVTALETAGQGITANAICPGWVRSPLVEKQISALAEKNGVDQETAARELLSEKQPSLQFVTPEQLGGTAVFLASDAAAQITGTTVSVDGGWTAR test_MD_idx002882 test +nicotinamide CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CC(=O)O MSTLCLPHVMFPQHKITQQQMVDHLENLHADHPRMALAKRMIANTEVNERHLVLPIDELAVHTGFTHRSIVYEREARQMSSAAARQAIENAGLQISDIRMVIVTSCTGFMMPSLTAHLINDLALPTSTVQLPIAQLGCVAGAAAINRANDFARLDARNHVLIVSLEFSSLCYQPDDTKLHAFISAALFGDAVSACVLRADDQAGGFKIKKTESYFLPKSEHYIKYDVKDTGFHFTLDKAVMNSIKDVAPVMERLNRESFEQNCAHNDFFIFHTGGRKILDELVMHLDLRSNRVSQSRSSLSEAGNIASVVVFDVLKRQFDSNLNRGDIGLLAAFGPGFTAEMAVGEWTA test_MD_idx005045 test +nadph Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MIASHLLAYFFTELNHDQVQKVDQYLYHMRLSDETLLEISKRFRKEMEKGLGATTHPTAAVKMLPTFVRSTPDGTEHGEFLALDLGGTNFRVLWVKVTDNGLQKVEMENQIYAIPEDIMRGSGTQLFDHIAECLANFMDKLQIKDKKLPLGFTFSFPCHQTKLDESFLVSWTKGFKSSGVEGRDVVALIRKAIQRRGDFDIDIVAVVNATVGTMMTCGYDDHNCEIGLIVGTGSNACYMEEMRHIDMVEGDEGRMCINMEWGAFGDDGSLNDIRTEFDQEIDMGSLNPGKQLFEKMISGMYMGELVRLILVKMAKEELLFGGKLSPELLNTGRFETKDISDIEGEKDGIRKAREVLMRLGLDPTQEDCVATHRICQIVSTRSASLCAATLAAVLQRIKENKGEERLRSTIGVDGSVYKKHPHFAKRLHKTVRRLVPGCDVRFLRSEDGSGKGAAMVTAVAYRLADQHRARQKTLEHLQLSHDQLLEVKRRMKVEMERGLSKETHASAPVKMLPTYVCATPDGTEKGDFLALDLGGTNFRVLLVRVRNGKWGGVEMHNKIYAIPQEVMHGTGDELFDHIVQCIADFLEYMGMKGVSLPLGFTFSFPCQQNSLDESILLKWTKGFKASGCEGEDVVTLLKEAIHRREEFDLDVVAVVNDTVGTMMTCGFEDPHCEVGLIVGTGSNACYMEEMRNVELVEGEEGRMCVNMEWGAFGDNGCLDDFRTEFDVAVDELSLNPGKQRFEKMISGMYLGEIVRNILIDFTKRGLLFRGRISERLKTRGIFETKFLSQIESDCLALLQVRAILQHLGLESTCDDSIIVKEVCTVVARRAAQLCGAGMAAVVDRIRENRGLDALKVTVGVDGTLYKLHPHFAKVMHETVKDLAPKCDVSFLQSEDGSGKGAALITAVACRIREAGQR test_MD_idx001316 test +ethanol OC1OC[C@@H](O)[C@H](O)[C@@H]1O MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF test_WT_idx000478 test +dttp COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O MLHLLSFAFIGANAFALSVGPRATLTLTNDVVAPDGFERSAIVVNGGHPGPLIQANKGDAYTINVVNRLTDSTMQRVSSIHWHGLSQRGTNWADGGSGVNQCPISPNHSFEYQFSGRKDQAGTFWYHSHYSIQYCDGLRGPLVIYDPNDPFKNLYDVDDESTVITLTDWYHTPFPSVTGPPTSDSTLINGKGRYPGGPNVDLSVINVERGKRYRFRLVALTCENSHLFGIDGHQLLVIETGGESTVPTLVDKITLLAGQRYSFVLDANQAVDNYWIRGLPRSGVPSLKAGYEGGLNSAILRYQGAPITEPQTTDNENAALLDEAQLVPTRNPFAPGRPTSGGADFNVTVNFELDLTTGSPHFKLNGKIYQPPTVPILLQIISGARKAEELLPEGNIYFVPRNKVVEVTVPGGIPGAPHPMHLHGHHFSVVKSAGKHNQVNYLTPVRRDTTASPVEVDDNTTIRFTTDSPGPWIFHCHFNKHQSIGMAVVFVADIDEVAEKNPTPDAWNDLCPIYQSLSESETVVEIVPMVKH test_WT_idx006399 test +benzyl alcohol C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2O MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY test_WT_idx000449 test +2-oxobutanoate CCCC(=O)Oc1ccc([N+](=O)[O-])cc1 MLDMPIDPVYYQLAEYFDSLPKFDQFSSAREYREAINRIYEERNRQLSQHERVERVEDRTIKGRNGDIRVRVYQQKPDSPVLVYYHGGGFVICSIESHDALCRRIARLSNSTVVSVDYRLAPEHKFPAAVYDCYDATKWVAENAEELRIDPSKIFVGGDSAGGNLAAAVSIMARDSGEDFIKHQILIYPVVNFVAPTPSLLEFGEGLWILDQKIMSWFSEQYFSREEDKFNPLASVIFADLENLPPALIITAEYDPLRDEGEVFGQMLRRAGVEASIVRYRGVLHGFINYYPVLKAARDAINQIAALLVFD test_WT_idx010279 test +d-threonine O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MFPSRRKAAQLPWEDGRSGLLSGGLPRKCSVFHLFVACLSLGFFSLLWLQLSCSGDVARAVRGQGQETSGPPRACPPEPPPEHWEEDASWGPHRLAVLVPFRERFEELLVFVPHMRRFLSRKKIRHHIYVLNQVDHFRFNRAALINVGFLESSNSTDYIAMHDVDLLPLNEELDYGFPEAGPFHVASPELHPLYHYKTYVGGILLLSKQHYRLCNGMSNRFWGWGREDDEFYRRIKGAGLQLFRPSGITTGYKTFRHLHDPAWRKRDQKRIAAQKQEQFKVDREGGLNTVKYHVASRTALSVGGAPCTVLNIMLDCDKTATPWCTFS test_WT_idx008644 test +adp CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccc(O)cc1 MHRTSNGSHATGGNLPDVASHYPVAYEQTLDGTVGFVIDEMTPERATASVEVTDTLRQRWGLVAGGAYCALAEMLATEATVAVVHEKGMMAVGQSNHTSFFRPVKEGHVRAEAVRIHAGSTTWFWDVSLRDDAGRLCAVSSMSIAVRPRRD test_MD_idx006744 test +nadph CCC/C=C/C=O MVSAHFILIHTICHGAWLWYKLIPLLQSAGHNATAIDLVASGIDPRQLEQIGTWEQYSEPLFTLIESIPEGKKVILVGESGGGINIALAAEKYPEKVSALVFHNALMPDIDHSPAFVYKKFSEVFTDWKDSIFSNYTYGNDTVTAVELGDRTLAENIFSNSPIEDVELAKHLVRKGSFFEQDLDTLPNFTSEGYGSIRRVYVYGEEDQIFSRDFQLWQINNYKPDKVYCVPSADHKIQISKVNELAQILQEVANSASDLLAVA test_WT_idx004055 test +1-chloro-2,4-dinitrobenzene C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 MDPKHQRVTLNDGHSIPVLGFGTYAPDEVPKSEAGEAAKIAIDVGFRHIDTAHAYQNEEEVGLAIRSKIADGTVKREDVFCTTKLWCTFFRPELVRKGLEQSLRKLQLDYVDLYLMHYPIAMKPGEEMFPTDEHGKTISDTVDICATWEAMEKCKDAGLAKSIGVSNFNHKQLEKILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSKDIVLVAYSALGSSRDPKWVDQSSPVLLEDPVIGALAKKHKQSPALIALRYQLQRGVVVLAKSFIEREIKENIKVFGFQLSSEDMKALDGLNQNLRYCPAHFYIGHPHYPFSDEY test_WT_idx005289 test +d-glucose O=C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO MLDFKGKNAVITGGSRGIGRAIALGLAKQGANILISYASHDSEADEVLETASKYGVKAHKVKVDQSDPYESIRFAEKAIETFGKVHILVDNAGICPFEDFFRISVDLFEKVWKVNVESHYFITQRIAKNMIENKINGRILLISSISAHVGGEFQTHYTTTKSALNGFMHSIAIVLGKYGILVNSLEPGTILTDINKEDLSNQEKRAYMERRTVVGRLGLPEDMVAPALFLLSDDNTYVTGTELLADGGMLINLQ test_WT_idx005665 test +24(s)-hydroxycholesterol CC(O)=N[C@H]1C(OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1O MTDTKQLFIEAGQSQLFHNWESLSRKDQEELLSNLEQISSKRSPAKLLEDCQNAIKFSLANSSKDTGVEISPLPPTSYESLIGNSKKENEYWRLGLEAIGKGEVAVILMAGGQGTRLGSSQAKGCYDIGLPSKKSLFQIQAEKLIRLQDMVKDKKVEIPWYIMTSGPTRAATEAYFQEHNYFGLNKEQITFFNQGTLPAFDLTGKHFLMKDPVNLSQSPDGNGGLYRAIKENKLNEDFDRRGIKHVYMYCVDNVLSKIADPVFIGFAIKHGFELATKAVRKRDAHESVGLIATKNEKPCVIEYSEISNELAEAKDKDGLLKLRAGNIVNHYYLVDLLKRDLDQWCENMPYHIAKKKIPAYDSVTGKYTKPTEPNGIKLEQFIFDVFDTVPLNKFGCLEVDRCKEFSPLKNGPGSKNDNPETSRLAYLKLGTSWLEDAGAIVKDGVLVEVSSKLSYAGENLSQFKGKVFDRSGIVLEK test_MD_idx006448 test +3-(2,3-dihydroxyphenyl)propanoate C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O MKKRKILSLIAFLCISFIANAQQKLTSPDNNLVMTFQVDSKGAPTYELTYKNKVVIKPSTLGLELKKEDNTRTDFDWVDRRDLTKLDSKTNLYDGFEVKDTQTATFDETWQPVWGEEKEIRNHYNELAVTLYQPMNDRSIVIRFRLFNDGLGFRYEFPQQKSLNYFVIKEEHSQFGMNGDHIAFWIPGDYDTQEYDYTISRLSEIRGLMKEAITPNSSQTPFSQTGVQTALMMKTDDGLYINLHEAALVDYSCMHLNLDDKNMVFESWLTPDAKGDKGYMQTPCNTPWRTIIVSDDARNILASRITLNLNEPCKIADAASWVKPVKYIGVWWDMITGKGSWAYTDELTSVKLGETDYSKTKPNGKHSANTANVKRYIDFAAAHGFDAVLVEGWNEGWEDWFGNSKDYVFDFVTPYPDFDVKEIHRYAARKGIKMMMHHETSASVRNYERHMDKAYQFMADNGYNSVKSGYVGNIIPRGEHHYGQWMNNHYLYAVKKAADYKIMVNAHEATRPTGICRTYPNLIGNESARGTEYESFGGNKVYHTTILPFTRLVGGPMDYTPGIFETHCNKMNPANNSQVRSTIARQLALYVTMYSPLQMAADIPENYERFMDAFQFIKDVALDWDETNYLEAEPGEYITIARKAKDTDDWYVGCTAGENGHTSKLVFDFLTPGKQYIATVYADAKDADWKENPQAYTIKKGILTNKSKLNLHAANGGGYAISIKEVKDKSEAKGLKRL test_WT_idx003282 test +nad+ C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 MDSISLRVALNDGNFIPVLGFGTTVPEKVAKDEVIKATKIAIDNGFRHFDSAYLYEVEEEVGQAIRSKIEDGTVKREDIFYTSKLWSTFHRPELVRTCLEKTLKSTQLDYVDLYIIHFPMALQPGDIFFPRDEHGKLLFETVDICDTWEAMEKCKDAGLAKSIGVSNFNCRQLERILNKPGLKYKPVCNQVECHLYLNQSKMLDYCKSKDIILVSYATLGSSRDKTWVDQKSPVLLDDPVLCAIAKKYKQTPALVALRYQLQRGVVPLIRSFNAKRIKELTQVFEFQLASEDMKALDGLNRNFRYNNAKYFDDHPNHPFTDE test_MD_idx000118 test +d-galactose N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 MKRIGVLTSGGDSPGMNAAIRSVVRKAIYHGVEVYGVYHGYAGLIAGNIKKLEVGDVGDIIHRGGTILYTARCPEFKTEEGQKKGIEQLKKHGIEGLVVIGGDGSYQGAKKLTEHGFPCVGVPGTIDNDIPGTDFTIGFDTALNTVIDAIDKIRDTATSHERTYVIEVMGRHAGDIALWSGLAGGAETILIPEADYDMNDVIARLKRGHERGKKHSIIIVAEGVGSGVDFGRQIQEATGFETRVTVLGHVQRGGSPTAFDRVLASRLGARAVELLLEGKGGRCVGIQNNQLVDHDIAEALANKHTIDQRMYALSKELSI test_WT_idx002578 test +bradykinin OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O MTVDKVKLVIDSDGVSDDVRAISLALQHPKAEILAFTAVHGCVTVDQACANIKRTIRANDRSNIPVYKGAAKSILSLPKDDTVSDFFGIDGIGDKPEEFPKVERSDFEGEGKHASLALIDILRENRDATLVTIGPLTNVAIALQLCEEFSTYPSRLVIMGGNYYAVGNVDGGSSAEYNFHGDPEAASIVLRRMKCPITIVPWEAFYFESKTHDASVDFSAHLKYGTPLANYLSLATSIGRVKCEANGRQYSYADEIAVATAIDEDKIAKKSQYLYVDVELNGTKTRGQVVVDWTEQLWSNEEAPNQHTHRRVKFVTSYDVHTVDKWLHAATSGSGKFD test_MD_idx007126 test +n(omega)-(l-arginino)succinate O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 MSNYHVAVLAFPFATHAGLLLGLVQRLANALPNVTFTFFNTSKSNSSLFTTPHDNNIKPFNISDGVPEGYVVGKGGIEALIGLFFKSAKENIQNAMAAAVEESGKKITCVMADAFMWFSGEIAEELSVGWIPLWTSAAGSLSVHVYTDLIRENVEAQGIAGREDEILTFIPGFAELRLGSLPSGVVSGDLESPFSVMLHKMGKTIGKATALPVNSFEELDPPIVEDLKSKFNNFLNVGPFNLTTPPPSANITDEYGCIAWLDKQEPGSVAYIGFGTVATPPPNELKAMAEALEESKTPFLWSLKDLFKSFFPEGFLERTSEYGKIVSWAPQVQVLSHGSVGVFINHCGWNSVLESIAAGVPVICRPFFGDHQLNAWMVEKVWKIGVKIEGGVFTKDGTMLALDLVLSKDKRNTELKQQIGMYKELALNAVGPSGSSAENFKKLVDIITSCN test_WT_idx008700 test +menadione CCCCO MKKPLRTSLLMLCLATPLAALAAGVDEAAIRATEQAGGEWLSHGRTYAEQRFSPLKQIDASNVRSLGLAWYMDLDNTRGLEATPLFHDGVIYTSMSWSRVIAVDAASGKELWRYDPEVAKVKARTSCCDAVNRGVALWGDKVYVGTLDGRLIALDAKTGKAIWSQQTTDPAKPYSITGAPRVVKGKVIIGNGGAEYGVRGFVSAYDADTGKLAWRFYTVPGDPALPYEHPELREAAKTWQGDQYWKLGGGGTVWDSMAYDPELDLLYVGTGNGSPWNREVRSPGGGDNLYLSSILAIRPDTGKLAWHYQVTPGDSWDFTATQQITLAELNIDGKPRKVLMQAPKNGFFYVLDRTNGKLISAEKFGKVTWAEKVDLATGRPVEAPGVRYEKEPIVMWPSPFGAHNWHSMSFNPGTGLVYIPYQEVPGVYRNEGKDFVTRKAFNTAAGFADATDVPAAVVSGALLAWDPVKQKAAWKVPYPTHWNGGTLSTAGNLVFQGTAAGQMHAYSADKGEALWQFEAQSGIVAAPMTFELAGRQYVAIMAGWGGVATLTGGESMNLPGMKNRSRLLVFALDGKAQLPPPAPAPAKVERVPQPVTAAPEQVQAGKQLYGQFCSVCHGMGTISGGLIPDLRQSSDATREHFQQIVLQGALKPLGMPSFDDSLKPEEVEQIKLYVMSREYEDYMARHKAAP test_WT_idx001001 test +atp N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MANYFNSLNLRQQLAQLGQCRFMDRSEFSDGCNYIKDWNIVILGCGAQGLNQGLNMRDSGLNIAYALRPEAIAQKRASWQKATDNGFKVGTFEELIPTADLVLNLTPDKQHSNVVSAVMPLMKQGATLSYSHGFNIVEEGMQIRPDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPNGDGLEIAKAYASATGGDRAGVLQSSFIAEVKSDLMGEQTILCGMLQTGAILGYDKMVADGVEPGYAAKLIQQGWETVTEALKHGGITNMMDRLSNPAKIKAFEIAEDLKEILQPLFEKHMDDIISGEFSRTMMQDWANDDANLLRWRAETAETGFENAPVSSEHIDEQTYFDKGIFLVAMIKAGVELAFDTMVSAGIVEESAYYESLHETPLIANTIARKRLYEMNVVISDTAEYGCYLFNHAAVPMLRDYVNAMSPEYLGAGLKDSSNNVDNLQLIAINDAIRHTSVEYIGAELRGYMTDMKSIVGA test_WT_idx005686 test +l-tryptophan O=[N+]([O-])c1ccc(O[C@@H]2OC[C@@H](O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1 MKLPTLGKCVVRTLMGAVALGAISVNAQTLSSNSTGTNNGFYYTFWKDSGDASMTLLSGGRYQSSWGNSTNNWVGGKGWNPGNNSRVISYSGSYGVDSSQNSYLALYGWTRSPLIEYYVIESYGSYNPASCSGGTDYGSFQSDGATYNVRRCQRVNQPSIDGTQTFYQYFSVRNPKKGFGNISGTITFANHVNFWASKGLNLGNHNYQVLATEGYQSRGSSDITVSEGTSGGGTSSVGGASSSVNSSTGGGSSGGITVRARGANGSEHINLRVGGAVVANWTLGTSFQNYLYSGNASGDIQVQFDNDASGRDVVVDYIIVNGETRQAEDMEHNSAVYANGRCGGGSYSENMHCNGEIGFGYTYDCFSGNCSGGNGGSNSSAGNSSSGNTGGGGSNCSGYVGITFDDGPNSNTATLVNLLRQNNLTPVTWFNQGNNVASNAHLMSQQLSVGEVHNHSYTHPHMTSWTYQQVYDELNRTNQAIQNAGAPKPTLFRPPYGELNSTIQQAAQALGLRVVTWDVDSQDWNGASAAAIANAANQLQNGQVILMHDGSYTNTNSAIAQIATNLRAKGLCPGRIDPNTGRAVAPSSSGGSSSVALSSSSRSSSSAGGNTGGNCQCNWWGTFYPLCQTQTSGWGWENSRSCISTSTCNSQGTGGGGVVCN test_WT_idx003333 test +nadp+ CCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MALRGVSVRLLSRGPGLHVLRTWVSSAAQTEKGGRTQSQLAKSSRPEFDWQDPLVLEEQLTTDEILIRDTFRTYCQERLMPRILLANRNEVFHREIIAEMGELGVLGPTIKGYGCAGVSSVAYGLLARELERVDSGYRSAMSVQSSLVMHPIYAYGSEEQRQKYLPQLAKGELLGCFGLTEPNSGSDPSSMETRAHYNSSNKSYTLNGTKTWITNSPMADLFVVWARCEDGCIRGFLLEKGMRGLSAPRIQGKFSLRASATGMIIMDGVEVPEENVLPGASSLGGPFGCLNNARYGIAWGVLGASEFCLHTARQYALDRMQFGVPLARNQLIQKKLADMLTEITLGLHACLQLGRLKDQDKAAPEMVSLLKRNNCGKALDIARQARDMLGGNGISDEYHVIRHAMNLEAVNTYEGTHDIHALILGRAITGIQAFTASK test_MD_idx000699 test +4-hydroxy-2-oxopentanoate CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O MATSTETISSLAQPFVHLENPINSPLVKETIRPRNDTTITPPPTQWSYLCHPRVKEVQDEVDGYFLENWKFPSFKAVRTFLDAKFSEVTCLYFPLALDDRIHFACRLLTVLALIDDVLEHMSFADGEAYNNRLIPISRGDVLPDRTKPEEFILYDLWESMRAHDAELANEVLEPTFVFMRAQTDRARLSIHELGHYLEYREKDVGKALLSALMRFSMGLRLSADELQDMKALEANCAKQLSVVNDIYSYDKEEEASRTGHKEGAFLCSAVKVLAEESKLGIPATKRVLWSMTREWETVHDEIVAEKIASPDGCSEAAKAYMKGLEYQMSGNEQWSKTTRRYN test_MD_idx008338 test +doxycycline NC(=O)c1ccc([N+](=O)[O-])cc1 MGIKLPTLEDLREISKQFNLDLEDEELKSFLQLLKLQLESYERLDSLPDYTPRVKYQRTLGRPPMKEENPYGALVWITSIKGKEEGKLKGKRICIKDNVMIAGIPMLNGSKMLEGFVPHMDATVVSRILDEAGEIVAKTTCEDLCFSGGSHTSYPWPVLNPRNPEYMAGGSSSGSAVAVASGYCDMAVGGDQGGSIRIPSSWVGIYGLKPTHGLVPYTGAFSIEPTLDHLGPMANTVKDVALLLEVIAGRDELDSRQPDSLPPPPVKPYSKLIDGDVKDMKVGIVKEGFNWSNSEKDVDELVLDSAKKLEDYGIKVEDTSIPLHRMGLDIWTPIAIEGATATMILGSGVGWGRKGLFETQIADFFGNSLKSRARDLPNTVKGVLMLGYLMIKMYNNRYYAKARNLSIVLKEAYDSALRKYDALIMPTTPMKAMRYKSEPGFDEYFIMALGMINNTAPFDVTGHPAMNIPVGYSNGLPVGLMIIGRHFEEDKVLKLANVFERIKK test_WT_idx011697 test +l-arginine C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MTMAMASMKGENVTVSAAAAPRMKKLASMLCMKGGNGDGSYLNNSQAQALHARRMLHFLEETLDAMMERSSSDKLFTAADLGCSCGSNSLFIVDVIVRRVSEAYESRGRDAPEFQVFFSDLPSNDFNTLFQLLPPLLAPVAGSLEECLAAGEGAATATRPYHAAGVPGTFYGRLFPGESIDVFTSTFSLHWLSQVPEEVGDSASPAYNGGRVFVHRATEAVAAAYKRQFQADLARFLRSRAREMKRGGAMFLACLGRSSGDPADQGGAGLLFGTHFQDAWDDLVQEGVVEGEKRDSFNIPVYAPSLQEFRDVVRADGAFAIDRLELVRGGSPLVVDRPDDAAEVGRAMANSCKAVAGVLVDAHIGERRGAQLFERLERRAARHARELVEKMHFFHVVCSLSLAP test_WT_idx008093 test +sulfite N=c1nc(O)c2c([nH]1)NCC1C[N+](c3ccc(C(O)=N[C@@H](CCC(=O)O)C(=O)O)cc3)=CN21 MAAKIIDGKTIAQQVRSEVAQKVQARIAAGLRAPGLAVVLVGSNPASQIYVASKRKACEEVGFVSRSYDLPETTSEAELLELIDTLNADNTIDGILVQLPLPAGIDNVKVLERIHPDKDVAGFHPYNVGRLCQRAPRLRPCTPRGIVTLLERYNIDTFGLNAVVIGASNIVGRPMSMELLLAGCTTTVTHRFTKNLRHHVENADLLIVAVGKPGFIPGDWIKEGAIVIDVGINRLENGKVVGDVVFEDAAKRASYITPVPGGVGPMTVATLIENTLQACVEYHDPQDE test_MD_idx004711 test +mg2+ CC(=O)Oc1ccc2c(c1)Oc1cc(OC(C)=O)ccc1C21OC(=O)c2cc(CCl)ccc21 MIQQIHFYDIPRNRDEDDRTWNPATSKTRLTLTYKRLPYKTIWVEYPDIERVCKEIGAEPSAFGLLKEGKPYYSLPVIHDPNTGTTISDSIRIARYLDKTYPDTPAVIPAELEAFHAVFEDAFWDTIFMPLFPFLVPAACPQLNPRSEAYFRETREGKFGSILGGKMENWAPTGPVRDDRWKALQAGFTKMAGWLSADGQERPFFMGEKLCYTDIVVGAWLISVKKVFGSDHPEWLQVEKWDGGRWSRLVQVVENF test_MD_idx005664 test +sucrose 6f-phosphate O=C([O-])/C=C/c1ccccc1 MSVATVEPPKPELSPPQNQNAPSSHETDHIFRSKLPDITISNHLPLHAYCFENLSDFSDRPCLISGSTGKTYSFAETHLISRKVAAGLSNLGIKKGDVIMTLLQNCPEFVFSFMGASMIGAVTTTANPFYTQSEIFKQFSASRAKLIITQSQYVNKLGDSDCHENNQKPGEDFIVITIDDPPENCRHFNVLVEANESEMPTISILPDDPVALPFSSGTTGLPKGVILTHKSLITSVAQQVDGEIPNLYLKQDDVVLCVLPLFHIFSLNSVLLCSLRAGSAVLLMQKFEIGSLLELIQKHNVSVAAVVPPLVLALAKNPLVANFDLSSIRVVLSGAAPLGKELEDALRSRVPQAILGQGYGMTEAGPVLSMCLAFSKQPFPTKSGSCGTVVRNAELKVIDPETGGSLGYNQPGEICIRGSQIMKGYLNDAEATANTIDVEGWLHTGDIGYVDDDDEIFIVDRVKEIIKFKGFQVPPAELEALLVNHPSIADAAVVPQKDEVAGEVPVAFVVRSDDLDLSEEAVKDYIAKQVVFYKKLHKVFFVHSIPKSASGKILRKDLRAKLATSTTMS test_WT_idx013866 test +nadp+ N[C@@H](CC(=O)O)C(=O)O MPMDFQPTSSHSNWVVQKFGGTSVGKFPVQIVDDIVKHYSKPDGPNNNVAVVCSARSSYTKAEGTTSRLLKCCDLASQESEFQDIIEVIRQDHIDNADRFILNPALQAKLVDDTNKELELVKKYLNASKVLGEVSSRTVDLVMSCGEKLSCLFMTALCNDRGCKAKYVDLSHIVPSDFSASALDNSFYTFLVQALKEKLAPFVSAKERIVPVFTGFFGLVPTGLLNGVGRGYTDLCAALIAVAVNADELQVWKEVDGIFTADPRKVPEARLLDSVTPEEASELTYYGSEVIHPFTMEQVIRAKIPIRIKNVQNPLGNGTIIYPDNVAKKGESTPPHPPENLSSSFYEKRKRGATAITTKNDIFVINIHSNKKTLSHGFLAQIFTILDKYKLVVDLISTSEVHVSMALPIPDADSLKSLAQAEEKLRILGSVDITKKLSIVSLVGKHMKQYIGIAGTMFTTLAEEGINIEMISQGANEINISCVINESDSIKALQCIHAKLLSERTNTSNQFEHAIDERLEQLKRLGI test_MD_idx001490 test +dump CC(=O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MTVTDNPADTAGEATAGRPAFVSRSVLVTGGNRGIGLAIARRLAADGHKVAVTHRGSGAPDDLFGVQCDVTDSAAVDRAFKEVEEHQGPVEVLVANAGISKDAFLMRMTEERFEEVINTNLTGAFRCAQRASRTMQRKRFGRIIFIGSVSGMWGIGNQANYAAAKAGLIGMARSISRELAKAGVTANVVAPGYIDTEMTRALDERIQAGALDFIPAKRVGTAEEVAGAVSFLASEDASYIAGAVIPVDGGMGMGH test_WT_idx004840 test +nh3 CC(C)[C@H](N)C(=O)O MELEKRLKEKLEAPTLDYEKYFSKKALGMKASEVRELLKLVESSDVISLAGGLPAPETFPVEIIAEITKEVLEKHAAQALQYGTTKGFTPLRLALAEWMRKRYDIPISKVDIMITSGSQQALDLIGRVFINPGDIVVVEAPTYLAALQAFKYYEPEFVQIPLDDEGMRVDLLEEKLQELEKEGKKVKLVYTIPTFQNPAGVTMSEKRRKRLLELASEYDFLIVEDNPYGELRYSGEPVKPIKAWDDEGRVMYLGTFSKILAPGFRIGWIAAEPHLIRKLEIAKQSVDLCTNPFSQVIAWKYVEGGHLDNHIPNIIEFYKPRRDAMLKALEEFMPEGVRWTKPEGGMFVWVTLPEGIDTKLMLEKAVAKGVAYVPGEAFFAHRDVKNTMRLNFTYVPEEKIREGIKRLAETIKEEMKK test_WT_idx009387 test +h2o2 N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKVAVLPGDGIGPEVTEAALKVLRALDEAEGLGLAYEVFPFGGAAIDAFGEPFPEPTRKGVEEAEAVLLGSVGGPKWDGLPRKIRPETGLLSLRKSQDLFANLRPAKVFPGLERLSPLKEEIARGVDVLIVRELTGGIYFGEPRGMSEAEAWNTERYSKPEVERVARVAFEAARKRRKHVVSVHKANVLEVGEFWRKTVEEVGRGYPDVALEHQYVDAMAMHLVRSPARFDVVVTGNIFGDILSDLASVLPGSLGLLPSASLGRGTPVFEPVHGSAPDIAGKGIANPTAAILSAAMMLEHAFGLVELARKVEDAVAKALLETPPPDLGGSAGTEAFTATVLRHLA test_MD_idx003192 test +syringaldazine O=P([O-])([O-])OP(=O)([O-])[O-] MSLSALHKYRLQYKPVLPKHIADIDNITIEEGAKTQSAVNQKELSELFKHTYGLPICNIVAGKNADIHRVIRCGFILSGGPAAGGHNVVAGLFDGLMKGNKENKLYGFRCGAGGILSNDYIEITAELVDKHRNTGGFDLVGSGRTKIETEEQFATAFKHITALKLNAMVVVGGDDSNTNAALLAEYFAAHGSDCVFVGVPKTIDGDLKNQYIETSFGFDTACKTYSELIGNIQRDAISSRKYWHFIKVMGRSASHIALEAALETQPTYCIISEEVEDKKMTVSQIASEIADIVIERHKKGLNFGVVLIPEGLVEFIPEVKALIKELNNLLAHKKEEYSKITEFSAQKAFVCENISESCAATFKNLPDNIAKQLLLDRDPHGNVNVSAIETESFVSGIVKAEIVKRGIKVPFTPVHHFFGYEGRCAFPSNFDSTYCYALGYTAFILLALKKTGQICCISGLQKPAEEWICGGVPLTIMMNMEQRNGEMKPVIKKALVEIEGKPFKFYQSKRAQWASAEDFVFPGAIQYFGPSEVCDQPTKTLLLEQN test_WT_idx002697 test +2',4'-dihydroxychalcone NCCCCNCCCN MAELAKSAVLVSSCTDDLLGDAKQVVVGPNQEDLHSAEAVLNRYSTVGFQASNLARAFSICEMMLTPQSPSPSLMPTEGDQASESPVMVQPTLFVGVTANLFGTGCREAIRFLCTECVPLPNGVEPATPLDDMAGISCDGTGALKPSPCDSRALIHVLVVSGGAMEHDIRRACESYKLSRDGAEEEGEQFHHPVERDRSRSKGTDCHFGNVRYNSSGVASRNLFSCVMRCLVKRLAEAQRKEKANREAAPIPEAYYDVCSWAITPSTLWYMAGLWMADIFTEALQETGEVTDEKVASEEGLKRAKSTVLYWAARNGVPIFSPSLTDGDIMEFILTAGDTGVPLLQLDLVADIHRLNRLAMRSRRTGMMILGGGVVKHHVCNANLMRNGADYAVFLNNAQEFDGSDAGARPGEAVSWGKLRLDSTAVKVYSEVTIVFPLIVVHVFVAWVRMMRSKGKENIRS test_WT_idx009204 test +l-sorbose O=C/C=C/c1ccccc1 MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPLQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNYSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP test_MD_idx002497 test +p-nitrophenyl propionate CC(=O)N1c2ccc(O)cc2Oc2cc(O)ccc21 MGVPFFSSLRCMVDLGPCWAGGLTAEMKLLLALAGLLAILATPQPSEGAAPAVLGEVDTSLVLSSMEEAKQLVDKAYKERRESIKQRLRSGSASPMELLSYFKQPVAATRTAVRAADYLHVALDLLERKLRSLWRRPFNVTDVLTPAQLNVLSKSSGCAYQDVGVTCPEQDKYRTITGMCNNRRSPTLGASNRAFVRWLPAEYEDGFSLPYGWTPGVKRNGFPVALARAVSNEIVRFPTDQLTPDQERSLMFMQWGQLLDHDLDFTPEPAARASFVTGVNCETSCVQQPPCFPLKIPPNDPRIKNQADCIPFFRSCPACPGSNITIRNQINALTSFVDASMVYGSEEPLARNLRNMSNQLGLLAVNQRFQDNGRALLPFDNLHDDPCLLTNRSARIPCFLAGDTRSSEMPELTSMHTLLLREHNRLATELKSLNPRWDGERLYQEARKIVGAMVQIITYRDYLPLVLGPTAMRKYLPTYRSYNDSVDPRIANVFTNAFRYGHTLIQPFMFRLDNRYQPMEPNPRVPLSRVFFASWRVVLEGGIDPILRGLMATPAKLNRQNQIAVDEIRERLFEQVMRIGLDLPALNMQRSRDHGLPGYNAWRRFCGLPQPETVGQLGTVLRNLKLARKLMEQYGTPNNIDIWMGGVSEPLKRKGRVGPLLACIIGTQFRKLRDGDRFWWENEGVFSMQQRQALAQISLPRIICDNTGITTVSKNNIFMSNSYPRDFVNCSTLPALNLASWREAS test_WT_idx006495 test +l-tyrosine CC1=CC(=O)c2ccccc2C1=O MAALLGIVSPVTFTGKHPVNSRSRRRTVVKCSNERRILFNRIAPVYDNLNDLLSLGQHRIWKNMAVSWSGAKKGDYVLDLCCGSGDLAFLLSEKVGSTGKVMGLDFSSEQLAVAATRQSLKARSCYKCIEWIEGDAIDLPFDDCEFDAVTMGYGLRNVVDRLRAMKEMYRVLKPGSRVSILDFNKSNQSVTTFMQGWMIDNVVVPVATVYDLAKEYEYLKYSINGYLTGEELETLALEAGFSSACHYEISGGFMGNLVAMR test_WT_idx008112 test +n(omega)-(l-arginino)succinate OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O MMLSLRPYELWFVTGSQHLYGEEALKQVEEHSRTIVNELNRDSVFPFPLVFKPIVTTPEEIRNICLEANASEQCAGVVTWMHTFSPAKMWIGGLLELRKPLLHLHTQFNRDIPWDSIDMDFMNLNQSAHGDREYGFIGARMGVARKVVVGHWEDPEVRERLAKWMRTAVAFAESRHLKVARFGDNMREVAVTEGDKVGAQIQFGWSINGYGIGDLVQSIRDVSEQSVNELLDEYAELYDIVPAGRQDGPVRESIREQARIELGLKAFLQDGNFTAFTTTFEDLHGMKQLPGLAVQRLMAEGYGFGGEGDWKTAALVRLMKVMADGKGTSFMEDYTYHFEPGNEMILGAHMLEVCPTIAATRPRIEVHPLSIGGKEDPARLVFDGGEGAAVNASLIDLGHRFRLIVNEVDAVKPEYDMPKLPVARILWKPRPSLRDSAEAWILAGGAHHTSFSFAVTAEQLEDFAEMTGIECVVIKEHTSVSSFKNELRWNEVFWRGR test_MD_idx008796 test +isorhamnetin CC(=O)OO MTNSNHKNLTTNQGVPVGDNQNSRTAGHRGPSFLDDYHLIEKLAHFDRERIPERVVHARGAGAYGVFEVENSMEKHTRAAFLSEEGKQTDVFVRFSTVIHPKGSPETLRDPRGFAVKFYTEEGNYDLVGNNLPIFFIRDALKFPDMVHSLKPDPVTNIQDPDRYWDFMTLTPESTHMLTWLFSDEGIPANYAEMRGSGVHTFRWVNKYGETKYVKYHWRPSEGIRNLSMEEAAEIQANDFQHATRDLYDRIEKGNYPAWDLYVQLMPLSDYDELDYDPCDPTKTWSEEDYPLQKVGRMTLNRNPENFFAETEQAAFTPSALVPGIEASEDKLLQGRLFSYPDTQRHRLGANYVRIPVNCPYAPVHNNQQDSFMTTTRPSGHINYEPNRYDDQPKENPHYKESEPVLHGDRMVRQKIEKPNDFKQAGEKYRSYSEEEKQALIKNLTADLKDVNEKTKLLAICNFYRADEDYGQRLADSLGVDIRSYLQGSMK test_WT_idx006456 test +l-tryptophan COC1=C(OC)C(=O)C(CC=C(C)C)=C(C)C1=O MLVKFRKCGQANIFRSISNVRKIYNVAKNNLKNNKDIERKEKIIILGSGWGGFNFLLNIDFKKYDVTLISPRNYFTFTPLLPCLCSGTLSVNVCTESIRNFLRKKNGYCGNYLQLECTDVFYEDKYINCIDIENNKVKLFYDYLIIAVGAKTNTFNINGVDKYAYFVKDIDDALKIRKKFLDILEKCTLPNISNEEKKKMLHVAVVGGGPTGVEVTAEFADFINKEVKINYKDIFNFISISIIEGGNNLLPTFTQNISDFTKENFHNLNINVLTNYYVIDVDKHSFHIQSSLNKNEKKKLSYGLLIWASGLAQTTLIQKFLKTIPVQANNAILKVDEKLRVIGIPSNNIYAIGDCKKIQPKLLHEHTNEIIKILTGNKLTSEALKLKQSELTKTFPQLSISKWDYEKNKKGEMTPQQFHDYLFEIDKNYKSPTPTAQNAKQEAYYLSNVFNNFIHTNQKFNIPSFIEKWKGSLAYIGNHQVVADLPYYELKGGRFSSTFWKVVYIQLLLSWKSRFHFFIDFIKTKWYGRPFIK test_WT_idx014150 test +(s)-1-phenylethanol O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1 MNLSLSDLHRQVSRLVQQESGDCTGKLRGNVAANKETTFQGLTIASGARESEKVFAQTVLSHVANIVLTQEDTAKLLQSTVKHNLNNYELRSVGNGNSVLVSLRSDQMTLQDAKVLLEAALRQESGARGHVSSHSHSVLHAPGTPVREGLRSHLDPRTPPLPPRERPHTSGHHGAGEARATAPSTVSPYGPEARAELSSRLTTLRNTLAPATNDPRYLQACGGEKLNRFRDIQCCRQTAVRADLNANYIQVGNTRTIACQYPLQSQLESHFRMLAENRTPVLAVLASSSEIANQRFGMPDYFRQSGTYGSITVESKMTQQVGLGDGIMADMYTLTIREAGQKTISVPVVHVGNWPDQTAVSSEVTKALASLVDQTAETKRNMYESKGSSAVADDSKLRPVIHCRAGVGRTAQLIGAMCMNDSRNSQLSVEDMVSQMRVQRNGIMVAKDEQLDVLIKLAEGQGRPLLNS test_MD_idx001742 test +4-methylcatechol Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O MAKNVVLDHDGNLDDFVAMVLLASNTEKVRLIGALCTDADCFVENGFNVTGKIMCLMHNNMNLPLFPIGKSAATAVNPFPKEWRCLAKNMDDMPILNIPENVELWDKIKAENEKYEGQQLLADLVMNSEEKVTICVTGPLSNVAWCIDKYGEKFTSKVEECVIMGGAVDVRGNVFLPSTDGTAEWNIYWDPASAKTVFGCPGLRRIMFSLDSTNTVPVRSPYVQRFGEQTNFLLSILVGTMWAMCTHCELLRDGDGYYAWDALTAAYVVDQKVANVDPVPIDVVVDKQPNEGATVRTDAEKYPLTFVARNPEAEFFLDMLLRSARAC test_WT_idx011407 test +androst-4-ene-3,17-dione O=C([O-])C[C@H](O)C(=O)[O-] MSEIVVSKFGGTSVADFDAMNRSADIVLSDANVRLVVLSASAGITNLLVALAEGLEPGERFEKLDAIRNIQFAILERLRYPNVIREEIERLLENITVLAEAAALATSPALTDELVSHGVLMSTLLFVEILRERDVQAQWFDVRKVMRTNDRFGRAEPDIAALAELAALQLLPRLNEGLVITQGFIGSENKGRTTTLGRGGSDYTAALLAEALHASRVDIWTDVPGIYTTDPRVVSAAKRIDEIAFAEAAEMATFGAKVLHPATLLPAVRSDIPVFVGSSKDPRAGGTLVCNKTENPPLFRALALRRNQTLLTLHSLNMLHSRGFLAEVFGILARHNISVDLITTSEVSVALTLDTTGSTSTGDTLLTQSLLMELSALCRVEVEEGLALVALIGNDLSKACGVGKEVFGVLEPFNIRMICYGASSHNLCFLVPGEDAEQVVQKLHSNLFE test_MD_idx001518 test +1,4-dithiothreitol CCCCCCCCCCCCCC(=O)O MSVSVLSPSRLLGDVSGILQAASLLILLLLLIKAVQLYLHRQWLLKALQQFPCPPSHWLFGHIQELQQDQELQRIQKWVETFPSACPHWLWGGKVRVQLYDPDYMKVILGRSDPKSHGSYRFLAPWIGYGLLLLNGQTWFQHRRMLTPAFHYDILKPYVGLMADSVRVMLDKWEELLGQDSPLEVFQHVSLMTLDTIMKCAFSHQGSIQVDRNSQSYIQAISDLNNLVFSRVRNAFHQNDTIYSLTSAGRWTHRACQLAHQHTDQVIQLRKAQLQKEGELEKIKRKRHLDFLDILLLAKMENGSILSDKDLRAEVDTFMFEGHDTTASGISWILYALATHPKHQERCREEIHSLLGDGASITWNHLDQMPYTTMCIKEALRLYPPVPGIGRELSTPVTFPDGRSLPKGIMVLLSIYGLHHNPKVWPNPEVFDPFRFAPGSAQHSHAFLPFSGGSRNCIGKQFAMNELKVATALTLLRFELLPDPTRIPIPIARLVLKSKNGIHLRLRRLPNPCEDKDQL test_WT_idx006904 test +o2 CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)Cc3cccs3)[C@H]2SC1 AVASNGLIVRDGGRVLLVDTAWTDDQTAQILNWIKQEINLPVALAVVTHAHQDKMGGMDALHAAGIATYANALSNQLAPQEGLVAAQHSLTFAANGWVEPATAPNFGPLKVFYPGPGHTSDNITVGIDGTDIAFGGCLIKDSKAKSLGNLGDADTEHY test_WT_idx011893 test +3-phosphohydroxypyruvate O=[N+]([O-])c1ccc(OS(=O)(=O)O)cc1 MQKISIIFNLFLSLGCLAFTFNGSASETKNEWITLGTMAGPIPNAKHSQPANAMLVNGNTYVVDAGDGTAGQLAKVGLDIKNVDAVFLSHLHFDHTGGLPAILSLRWQTSARNELVVYGPPGTQQTVDGIFEYMTYGTLGHYGVPGQVPAPANTNIKVVEVEDGTQLKLPDFTVDVIRNSHYSWPKGSEEWKKFQALSFKFSLQDYTVVYTGDTGPSSAVEKLSSGVDLLVSEMMDIDHTVNMIKETNPQMPKGKFIGIHKHLSKHHLSPKQVGELAKAANVGSLVITHMAPGLDTQAEIDFYTKQVASEYKGPISVAQDLNRYELKR test_WT_idx010919 test +oxaloacetate COc1cc(C=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)O)ccc1O MAMISLQAMRKAQRAQGPATILAVGTANPPNLYEQDTYPDYYFRVTNSEHKQELKNKFRLMCEKTMVKRRYLYLTPEILKERPKLCSYMEPSFDDRQDIVVEEVPKLAAEAAENAIKEWGGDKSAITHLVFCSISGIDMPGADYRLAQLLGLPLAVNRLMLYSQACHMGAAMLRIAKDIAENNRSARVLVVACEITVLSFRGPDERDFQALAGQAGFGDGAGAMIVGADPVLGVERPLYHIMSATQTTVPESEKAVGGHLREVGLTFHFFNQLPAIIADNVGNSLAEAFEPIGIKDWNNIFWVAHPGNWAIMDAIETKLGLEQSKLATARHVFSEFGNMQSATVYFVMDELRKRSAAENRATTGDGLRWGVLFGFGPGISIETVVLQSVPL test_WT_idx008300 test +ctp N=C(O)N=C1N=C(O)NC1(O)C(=O)O MIALSQFNSLSKDEAAGLLAPCVALPAWGETLVSLRPFASRHALLQTAREAMANWGEDELNAALSAHPRIGEKPTGSQAHAALSRQEESSVDSENERLAQALREGNARYEARFGRVFLIRAKGRSGEEILQALTRRLQHTADEEVAEALAQLREITMLRLEGAIGE test_MD_idx008009 test +h2o2 N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSKKFNGKVCLVTGAGGNIGLATALRLAEEGTAIALLSRNREALEKAEASVREKGVEARSYVCDVTSEEAVIGTVDSVVRDFGKIDFLFNNAGYQGAFAPVQDYPSDDFARVLTINVTGAFHVLKAVSRQMITQNYGRIVNTASMAGVKGPPNMAAYGTSKGAIIALTETAALDLAPYNIRVNAISPGYMGPGFMWERQVELQAKVGSQYFSTDPKVVAQQMIGSVPMRRYGDINEIPGVVAFLLGDDSSFMTGVNLPIAGG test_MD_idx003216 test +reactive blue 5 CC(O)=N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H]1O[C@@H]1O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]1O MKVRAIKSFLATTMAMTFLVSMGQGSILTKANTINNMKYVTEAFGAIPTEEQVSYQKEELTAFIHFGVNTFTGREWGDGTENPEIFNPTNLDADQWVKTLADAGFGRVILTAKHHDGFCLWDSAYTKHDVASSPWKNGKGDVVKEVSEACAKYNIKFGVYLSPWDQNSEHYGEGNGGDYNEFYMNQLRELLTNYGPIAEVWMDGAKGSNVKQEYNFEEWFALIKELQPECLIFSPQGPDIRWIGNEKGYAGEPCWSTIDIEKMKERENPTYLNNGEEGGSDWVVGESDVSIRPGWFYHESQDNEVKSLEKMMDIYFKSIGRNSVLLLNVPPNKEGKLHENDVNRLKEFGETIKELFNDDLALNKEVIVDSFANRDETYGANKIVDGDYDTYWAPDNSSKTGTIEIDLGGSKEFDVISLQEYIPLGQRVSSFNIEVLQGENWNKVYEGKTIGYKRLIRISPTKGEKIRINITGSLEVPLINNVGVYKQPISIELPSGPPAGLKVLNDDNKGNELEQFNFSDGWVYETIHGENDLGGDAHYTSKTNATVNIKFNGTKFFLSGTKDSGHGIMEISIDGENPVEVDLYSPNRKCKEIVFESEDLSDGEHEVTVKCTGRKNSSSRGTAAHIDGAYVLDNGGKGMVEFEKVGYEVSENIGTATFKVIRKGGSNGKLEVNYDTLAGTALNGVDYQTWSGTLAFNEGETEKTFDITIIDDKEKEEPKEFYLKLSDPIGGILGFNSRATVTINDDEQIKIETKDTGDGLHQFNFSGGWNKETDGAWTNNMNSTFSIKFRGKQISLIGAKDPNHGIYEISIDGGEFVEVDAYAESRVTNQVIYESEVLTSGEHILNFRLKGENPHGGRADGQLNYALVDTSEDNLVEPEMPTTDLNKDGKVDIGDLSLASKHYGENIKEYDINGDGVIDEFELNSITNDILK test_WT_idx011331 test +p-nitrophenyl-beta-d-xylopyranoside CC1(C)C[C@H]2C=C(C(=O)O)[C@@H]3COC(=O)[C@]4(CO4)[C@]23C1 MTDLPRLPFDNPDIMGIAPQMLALQKEGPIARVGTAGEDAWLVTRYDEVRTLLADRRLRLSNPNPQPSAKSAARAFMVALMAGDDHETEPARHAQMRSLLIPRFSTRRLRLMKTRIEHHVDELLDQLAASAPPVDLHRVLSFRLPTMVVCDLLGVPLADRERFGQWARGTFDQSDNEHSANTFQQVVDYMLELVARKRVEPGDDILSELIAEKDGALSDADIAHLGNAVLLFGYETTIVRIDLGTLLLLRNPVQRAQLAEDPGLAPAAVEEILRLGVGGKGSNALIPRYAHGDITVGETVIRTGDAVMLAIGAANYDDRAFPDGGLFDLTRVRPRSHLAFGHGARHCIGRTLARIELTAVFERLFRRLPDLRLAVPEESLRWQEHRITGGFDEIPVTF test_WT_idx007002 test +udpglucose N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1 MTAIAPVITIDGPSGAGKGTLCKAMAEALQWHLLDSGAIYRVLALAALHHHVDVASEDALVPLASHLDVRFVSTNGNLEVILEGEDVSGEIRTQEVANAASQVAAFPRVREALLRRQRAFRELPGLIADGRAMGTVVFPDAPVKIFLDASSEERAHRRMLQLQEKGFSVNFERLLAEIKERDDRDRNRAVAPLVPAADALVLDSTTLSIEQVIEKALQYARQKLALA test_MD_idx001530 test +dump CC(=O)C(C)=O MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAHVVAVSRTQADLDSLVSECPGVETVCVDLADWEATEQALSSVGPVDLLVNNAAVALLQPFLEVTKEAFDMSFNVNLRAVIQVSQIVARGMIARGAPGAIVNVSSQASQRALANHSVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTSMGRTNWSDPHKAKVMLDRIPLGKFAEVENVVDAILFLLSHRSNMTTGSTLPVDGGFLVT test_WT_idx004831 test +propanal N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MTMMTATQALSVNPATGQTLAAMPWANAQEIEHALSLAASGFKKWKMTSVAQRAQTLRDIGQALRAHAEEMAQCITREMGKPIKQARAEVTKSAALCDWYAEHGPAMLNPEPTLVENQQAVIEYRPLGVILAIMPWNFPLWQVLRGAVPILLAGNSYLLAHAPNVTGCAQMIARILAEAGTPAGVYGWVNANNEGVSQMINDPRIAAVTVTGSVRAGAAIGAQAGAALKKCVLELGGSDPFIVLNDADLELAVKAAVAGRYQNTGQVCAAAKRFIVEEGIAQAFTDRFVAAAAALKMGDPLVEENDLGPMARFDLRDELHQQVQASVAEGARLLLGGEKIAGEGNYYAATVLADVTPDMTAFRQELFGPVAAITVAKDAAHALALANDSEFGLSATIFTADDTLAAEMAARLECGGVFINGYSASDARVAFGGVKKSGFGRELSHFGLHEFCNVQTVWKNRV test_MD_idx003976 test +myristoyl-coa OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O MDLKQLRAELRQEHKDILAYWTRYAPDPVHGGFYGRVNYQNQPDPNAEKGIVLNARILWTFSAALRETQHEEYRSIADQAFQYIKTYFVDPEYGGIYWSVDATGKPKNALKHLYGQAFTLYGLSEYVRATKSEPALALAKEVFQNMVKHAYDPKKGGFVEALARDWSPATDYIISKYDNQEIKTMNTHLHILESFTCLYHVWPDKSVAEQMRGMLHMFQIHIIDPTTYRMNLFMDMNWKVRRTAVSYGHDIEASWLLPEAADLLAAKNPADKPLQKAFQHIGVKMARAASTGYDPTDGGMNYELEPDGHLNKERSWWVLAEAMVGFMNAYQLTHEKPFLDKSIKSWEFTKKYLLDRQNGEWYMGVTGDHTIVGKDKISMWKCPYHNSRACLEMLERLDHLHG test_WT_idx013476 test +thiamine diphosphate CC(=O)C(=O)[O-] MNELPGTSDTPLLDQIHGPKDLKRLSREQLPALTEELRGEIVRVCSRGGLHLASSLGAVDIITALHYVLDSPRDRILFDVGHQAYAHKILTGRRDQMADIKKEGGISGFTKVSESEHDAITVGHASTSLANALGMALARDAQGKDFHVAAVIGDGSLTGGMALAALNTIGDMGRKMLIVLADNEMSISENVGAMNKFMRGLQVQKWFQEGEGAGKKAVEAVSKPLADFMSRAKNSTRHFFDPASVNPFAAMGVRYVGPVDGHNVQELVWLLERLVDLDGPTILHIVTTKGKGLSYAEADPIYWHGPAKFDPATGEYVPSSAYSWSAAFGEAVTEWAKTDPRTFVVTPAMREGSGLVEFSRVHPHRYLDVGIAEEVAVTTAAGMALQGMRPVVAIYSTFLQRAYDQVLHDVAIEHLNVTFCIDRAGIVGADGATHNGVFDLSFLRSIPGVRIGLPKDAAELRGMLKYAQTHDGPFAIRYPRGNTAQVPAGTWPDLKWGEWERLKGGDDVVILAGGKALDYALKAAEDLPGVGVVNARFVKPLDEEMLREVGGRARALITVEDNTVVGGFGGAVLEALNSMNLHPTVRVLGIPDEFQEHATAESVHARAGIDAPAIRTVLAELGVDVPIEV test_MD_idx004971 test +d-tyrosinol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MTANPSLVLNKIDDISFETYDAPEISEPTDVLVQVKKTGICGSDIHFYAHGRIGNFVLTKPMVLGHESAGTVVQVGKGVTSLKVGDNVAIEPGIPSRFSDEYKSGHYNLCPHMAFAATPNSKEGEPNPPGTLCKYFKSPEDFLVKLPDHVSLELGALVEPLSVGVHASKLGSVAFGDYVAVFGAGPVGLLAAAVAKTFGAKGVIVVARYDNKLKMAKDIGAATHTFNSKTGGSEELIKAFGGNVPNVVLECTGAEPCIKLGVDAIAPGGRFVQVGNAAGPVSFPITVFAMKELTLFGSFRYGFNDYKTAVGIFDTNYQNGRENAPIDFEQLITHRYKFKDAIEAYDLVRAGKGAVKCLIDGPE test_MD_idx003224 test +methanol COP(=O)(OC)Oc1ccc([N+](=O)[O-])cc1 MLRMLSEAHGNVVLADDLPAKPVGVMKPGMVEIGAATHDRASRRSPTIRTTEALSRLTAVTATKIRRLAVVAPLGLACLCSGWPASSQVVIGPGDRPETGLQGQTTIEDVVSGRSKLPYHAGVRLVGRTDIWNRGGNLQLSWVDQCAYVSTFKQAGPITANSRSALFLREPAGVAVIDVRDPRAPKPVRLLRDRGSIDAVETMHAIAAPGRKVLVAGAYSGGIAGRGEEDAAWLSIYDASNCLNPKLQSEFKWPANIHMVTISPNGRRVYGTEVVPGLGSGKGGLHVLDISDMKRPRYLGRFGVTRPNGLTAGFTPHEVSISHDERRIYAAVLASETGDVPVGASILASDGDVPVENGSVYILDNSDIVDGRSQPKMRLVGEAKQGGFHSVVPASINGVPHLVGAAELGACPGTWPRIINIADEKNPKIVGEFKLQMNIKENCDAIRFTPRKEDPYASFIPIPDITARLGAVGSHFNDVDDARNTRLGLFPFFAGGVRIVDLRDPTKPVEVGYYKPGANPDTPLSGNGLNWTGLNDQVTDGCMSHVRYVPESGHIWFACVTTGFHVVELNPDLRARLGFPTVK test_WT_idx010935 test +deoxyguanosine O=[N+]([O-])c1ccc(Cl)c2nonc12 MAADKGVKVFGMWASPMAIRVEWALRLKGVDYEYVDEDLANKSEALLRHNPVTKKVPVLVHDGKPLAESTVIVEYIDEAWKHGYPIMPSDPFDRAQARFWARFAEEKCNAAAYPIFMTTGEEQRKLVHEAQQCLKTLETALEGKKFFGGDAFGYLDIVTGWFAYWLPVIEEACGVEVVTDEALPLMKAWFDRVLAVDAVKAVLPPRDKLVALNKARREQILSA test_MD_idx005630 test +d-threo-3-hydroxyaspartate CC(O)=N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O MKKDTMLAGRVTIPTDVDVVPETMELLNRWGADAIRDCDGTDYPEELKAVQAKVYSTYYTTRKDNAWAKAHPEEVQQCYIMTSFYTATETTLRIPLLKGIAKELMMVNNYDDKVRWWEVIDRSTAMVVSTDTWSYDKETGEVIITNCEPFHNYTVSFLAYLIWDPVHMYNAVVNGWQGVEHQITFDVRQPKTREYSMVRLRKFIEEHPYVDVIRYTTFFHQFTLVFDEMMREKYVDWYGYSASVSPYILEQFEKEVGYRFRPEFIIDQGYYNNQYRIPSKEFKDFQAFQRREVAKLAKEMVDITHEYGKEAMMFLGDHWIGTEPFMEEFKTIGLDAVVGSVGNGSTLRLISDIPGVKYTEGRFLPYFFPDTFHEGGDPVKEAKVNWVTARRAILRKPIDRIGYGGYLKLACQFPEFIDYVESVCNEFRELYENIKGTTPFCIKRVAVLNSWGKMRAWGAHMVHHALYQKQNYSYAGVIESLSGTPFEVSFISFDDIKKDKNILKNIDVIINVGDGDTAHTGGLVWEDADISSAIHQFVYEGGGLIGIGEPTGHQYQGRYIQLANVFGIEKETGFTLNYDKYNWDAVESHFITEDCTKEVDFGEGKKNMYALEGTTILVQMEKEVQMAVNEFGKGRSVYLSGLPYSFENSRVLYRSILWSAHEEENLHKWYSSNFNVEVHAYVKNNKYCVVNNTYEPQNTTIYRGDSSSFDLELEANEIIWYEI test_WT_idx008680 test +l-tryptophan COc1cc(CO)ccc1O ALLTDPSQLRGDRTYDYVIVGAGNAGNVIAERISAGPHPKSVLVLEAGVSDEGVLAAQVPFLGPTLTPGTFRRTPFDWNYTVAPQEGLDGRTFPFPRGKMLGGCSSVNYMVHHFGSSEDYNKLARDSGDNGWSWSSIKKYIFKHEKIVPPADNSDTDGKFLPQFHGTGGTVSVSLPGNSQSIDAKVIATTDELPEFPFNPDQGHGNGQVLGMGWTQNSIGEGARSSSSTTYLKEALKRPHVDVLINAHVTKLVTTRKKRGRPVFDKVQFASGPGAPVTTVTARREIILSAGAFGTPQILLLSGIGPKTDLDVLGIPTVIHNPSVGQNLSDHVLLPNIFNVRGQDTLDQIIRGDPNVVPGVLDQWTTSRSGPLANGVTNNLGFFRLPANSSIFNSVSDPATGPTASHWEMIVINFYWNPFGPPIPPAGTFMTLISALISPTSRGFVRLASADPFTAPIIDPKFLTTQFDIFALREAVRATKRFVTASVWNDYVISPWGGLAQTSDEGIDAYVRQQSTTVYHPVGTAAISPRGANYGVVDPDLKLKGAEGVRIADASVWPFLPNAHTQGPVYLLAERAADLILGRA test_MD_idx003420 test +d-mannuronate N=C(O)CC[C@@H](N)C(=O)O MAELKFKTKAQNLKNLQTKLKKAKVLPLVLTSLEELISNEDKVLQDIQTLKANRLIIRSSSLSEDSMKNSNAGAFLSLANIKADSKDELLKALYEVANSMPSKSDEILVQPMLENITLCGVGFSVDKDNFSPYFCLQYDENGSNSSITDGSSKSAKTYYHYRNYLEFKDIRLQKIIELIKELEVLYDCHFLDVEFAFAIQDDKEELFCLQVRPLVMHEKNNLFHSLPKEALYRFYKRFESLKESRSRVLGDKAIFGVMPDWNPAEIIGLRPKRLAFSLYKEIITDNIWAYQRDNYGYRDLRSHPLIHSFLGIPYVDVRLSFNSFIPKKLDENIAQKLVNFYLDKLNKNHELHDKIEFNIVYSCYDFNSSKKLEELLNHGFNENEIKRLEFSLLELTNKIINPRSGFYLKDIQKAYKLKERYDGIINSNFSLIDKIYWLIEECKRYGTLPFAGVARAAFVAMQLLNSLVEIDFITKEEKDDFLNSLNTVSKNLSKQTNHLNFHNKDQFLKDFGHLRAGTYNILSPRYDEDFELYFDADQKDSKVYLQDKAFVFSKEKTRALNALLKEHGLEINACEFFDFLKQAIEGRELVKFEFTRLLSKAIVYIEELGKYYDIEKEDLAHLDIKSILNLYSSLYSINPKEQFIEEINRNKKEYELTQAIKLPSLLCNADEIFSFYNHSIIPNFITQKSITAFTAKENDKDLEGKIVLIYAADPGYDYLFTKNIAGLITCYGGANSHMAIRASELGMPAVIGVGEENFEKYLKAKKINIECESEQIFCL test_WT_idx009914 test +l-glutamate O=C(O)CC(=O)C(=O)O MPAYSDKVMLTFNNTVKQTTGFESGATKLKNMLRDSNELIVCPGVYDGISARVALQVGFPALYMTGAGTTASRLGMADLGIAQLSDMKDHAEMIANLDPYGPPLIADMDTGYGGPLIIDKAVKSYIRAGVAGFHIEDQIQNKRCGHLQGKKVVPAEEYYMRIRAAKAAKEAMNSDIVLIARTDALQQLGYDECIKRLKVAREMGADVGLLEGYTSKEMAAKTVKEFAPWPILLNMVENGSTPIITTKEAQEMGFRIMIFSFAALAPAYLAIQETFLRLKRDGVVGTPKNLTPKALFDVCGLKDSIVVDTTAGGGAFADGV test_WT_idx012494 test +prephenate O=C(O)[C@@H](CO)OP(=O)(O)O MPYIVDVYAREVLDSRGNPTVEVEVYTETGAFGRALVPSGASTGEYEAVELRDGDKDRYLGKGVLTAVNNVNEIIAPELLGFDVTEQNAIDQLLIELDGTENKGKLGANAILGVSMACARAAADFLQIPLYQYLGGFNSKTLPVPMMNIVNGGEHADNNVDIQEFMIMPVGAPNFREALRMGAQIFHSLKSVLSAKGLNTAVGDEGGFAPNLGSNEEALQTIVEAIEKAGFKPGEEVKLAMDAASSEFYNKEDGKYHLSGEGVVKTSAEMVDWYEELVSKYPIISIEDGLDENDWEGHKLLTERLGKKVQLVGDDLFVTNTKKLSEGIKNGVGNSILIKVNQIGTLTETFDAIEMAKRAGYTAVISHRSGETEDSTIADIAVATNAGQIKTGAPSRTDRVAKYNQLLRIEDQLAETAQYHGINSFYNLNK test_WT_idx004127 test +anthranilate O=CC(=O)O MKKPQVLILGRIKESLPEYVSFQTKFECIRYTASSVDQLIKDFSSSLRNIQAIYGNWGGLASFGGFKGKLLEAAPRSLKIIAICQVGYDEFDLAAMKERGIILTNVPTPLAFEAVADLVLYNTLMAFRNFKLYENNMSPTLNNTNLLRNSLVNGQFDQETGKCIVPPIVGCAFADSVCERENLSPRGHNAVIIGFGRIGKLAAQRLNAIGMNIHYVKRTQCSPEVEQELSFPVTYHKSIEEAGRIADLLVICCPGTPSTKHLINSDTLDKMEKQIRIINIGRGTVIDENALVCGLKSDKVAFAALDVFEEEPFIHPGLIGRQDVHLTPHIGSSTSELFNYTAKQAMQNISTALYNTNEEMNLVV test_WT_idx005238 test +kanamycin b O=c1nc(O)ccn1C1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MVASSQKILVTGGAGFIGTHTVVQLLNNGFNVSIIDNFDNSVMEAVERVREVVGSNLSQNLEFTLGDLRNKDDLEKLFSKSKFDAVIHFAGLKAVGESVENPRRYFDNNLVGTINLYEVMAKHNCKKMVFSSSATVYGQPEKIPCVEDFKLQAMNPYGRTKLFLEEIARDIQKAEPEWRIVLLRYFNPVGAHESGKLGEDPRGIPNNLMPYIQQVAVGRLPELNVYGHDYPTRDGSAIRDYIHVMDLADGHIAALRKLFTSENIGCTAYNLGTGRGSSVLEMVAAFEKASGKKIALKLCPRRPGDATEVYASTAKAEKELGWKAKYGVEEMCRDQWNWAKNNPWGYSGKP test_WT_idx013491 test +glyoxylate C[S+](CCC(=O)C(=O)O)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MTTDDLAFDQRHIWHPYTSMTSPLPVYPVVSAEGCELILSDGRRLVDGMSSWWAAIHGYNHPQLNAAMKSQIDAMSHVMFGGITHAPAIELCRKLVAMTPQPLECVFLADSGSVAVEVAMKMALQYWQAKGEARQRFLTFRNGYHGDTFGAMSVCDPDNSMHSLWKGYLPENLFAPAPQSRMDGEWDERDMVGFARLMAAHRHEIAAVIIEPIVQGAGGMRMYHPEWLKRIRKICDREGILLIADEIATGFGRTGKLFACEHAEIAPDILCLGKALTGGTMTLSATLTTREVAETISNGEAGCFMHGPTFMGNPLACAAANASLAILESGDWQQQVADIEVQLREQLAPARDAEMVADVRVLGAIGVVETTHPVNMAALQKFFVEQGVWIRPFGKLIYLMPPYIILPQQLQRLTAAVNRAVQDETFFCQ test_WT_idx002521 test +atp O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAQIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV test_MD_idx006264 test +nad+ O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSRPEVLTPFTAIVPAAGLGTRFLPATKTVPKELLPVVDTPGIELVAAEAAAAGAERLVIVTSEGKDGVVAHFVEDLVLEGTLEARGKIAMLAKVRRAPALIKVESVVQAEPLGLGHAIGCVEPTLSPDEDAVAVLLPDDLVLPTGVLETMSKVRASRGGTVLCAIEVAREEISAYGVFDVEPVPDGDYTDDPNVLKVRGMVEKPKAETAPSRYAAAGRYVLDRAIFDALRRIDQGAGGEVQLTDAIALLIAEGHPVHVVVHQGSRHDLGNPGGYLKAAVDFALDRDDYGPDLRRWLVARLGLTEQ test_WT_idx010196 test +nadph Oc1nc(O)c2nc(O)[nH]c2n1 MKAIVIGAGIGGLSAAVALKQSGIDCDVYEAVKEIKPVGAAISVWPNGVKCMAHLGMGDIMETFGGPLRRMAYRDFRSGENMTQFSLAPLIERTGSRPCPVSRAELQREMLDYWGRDSVQFGKRVTRCEEDADGVTVWFTDGSSASGDLLIAADGSHSALRPWVLGFTPQRRYAGYVNWNGLVEIDEALAPGDQWTTFVGEGKRVSLMPVSAGRFFFFFDVPLPAGLAEDRDTLRADLSRYFAGWAPPVQKLIAALDPQTTNRIEIHDIEPFSRLVRGRVALLGDAGHSTTPDIGQGGCAAMEDAVVLGAVFRQTRDIAAALREYEAQRCDRVRDLVLKARKRCDITHGKDMQLTEAWYQELREETGERIINGMCDTILSGPLG test_MD_idx003650 test +d-fructose 1-phosphate N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H]2O)c(O)n1 MINNSFWQGKRVFVTGHTGFIGGWLSLWLQTMGATVKGYSLTAPTVPSLFETARVADGMQSEIGDIRDQNKLLESIREFQPEIVFHMAAQPLVRLSYSEPVETYSTNVMGTVYLLEAIRHVGGVKAVVNITSDKCYDNKEWIWGYRENEAMGGYDPYSNSKGCAELVTSSYRNSFFNPANYGQHGTAVATVRAGNVIGGGDWALDRIVPDILRAFEQSQPVIIRNPHAIRPWQHVLEPLSGYLLLAQKLYTDGAEYAEGWNFGPNDADATPVKNIVEQMVKYWGEGASWQLDGNAHPHEAHYLKLDCSKAKMQLGWHPRWNLNTTLEYIVGWHKNWLSGTDMHEYSITEINNYMNTK test_MD_idx008256 test +acetyl-coa O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O MSRGMSGLEDSSDLVVSPYVRMGGLTTDPVPTGGDDPHKVAMLGLTFDDVLLLPAASDVVPATADTSSQLTKKIRLKVPLVSSAMDTVTESRMAIAMARAGGMGVLHRNLPVAEQAGQVEMVKRSEAGMVTDPVTCRPDNTLAQVDALCARFRISGLPVVDDDGALVGIITNRDMRFEVDQSKQVAEVMTKAPLITAQEGVSASAALGLLRRNKIEKLPVVDGRGRLTGLITVKDFVKTEQHPLATKDSDGRLLVGAAVGVGGDAWVRAMMLVDAGVDVLVVDTAHAHNRLVLDMVGKLKSEVGDRVEVVGGNVATRSAAAALVDAGADAVKVGVGPGSICTTRVVAGVGAPQITAILEAVAACRPAGVPVIADGGLQYSGDIAKALAAGASTAMLGSLLAGTAEAPGELIFVNGKQYKSYRGMGSLGAMRGRGGATSYSKDRYFADDALSEDKLVPEGIEGRVPFRGPLSSVIHQLTGGLRAAMGYTGSPTIEVLQQAQFVRITPAGLKESHPHDVAMTVEAPNYYAR test_WT_idx005117 test +3-phospho-d-glycerate N[C@@H](CS)C(=O)O MTAQDITTTLLHPKGDHVLHSHAYPIFQTSTFCFDSTQQGADLFMGKGEGHIYSRLGNPTVEQFEEMVCSIEGAAGSAAFGSGMGAISSSTLAFLQKGDHLIAGDTLYGSTVSLFTHWLPRFGIEVDLIDTSDVEKVKAAWKPNTKMVYLESPANPTCKVSDIKGIAVVCHERGARLVVDATFTSPCFLKPLELGADIALHSVSKYINGHGDVIGGVSSAKTAEDIATIKFYRKDAGSLMAPMDAFLCARGMKTLPIRMQIHMENGLKVAKFLEQHEKIVKVNHPGLESFPGHDIAKKQMTGYGSTFSFEMKSFEAAKKLMEHLKVCTLAVSLGCVDTLIEHPASMTHAAVPENIMRKQGITPELVRISVGIENVDDIIADLKQALELW test_MD_idx008472 test +l-pipecolate C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O MQPTHTLTRLTVIGKLIIASSFFLSLAVQAQQCGQTAPLINERLSYMKDVAGYKAENHLPIEDRIQEEKVINSAMAQAESLGLNGESIKPLMVAQINAAKAIQYRYRADWLSQPEPGWQPKPLDDVRANIGELSTKILEQIAEELKTCKPAEMGDKAHFINTIRQHNLTSADVEAIFSTFNQVKLK test_WT_idx004482 test +d-galactose Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MEIPSKQIDYRDVFIEFLTTFKGNNNQNKYIERINELVAYRKKSLIIEFSDVLSFNENLAYEIINNTKIILPILEGALYDHILQLDPTYQRDIEKVHVRIVGIPRVIELRKIRSTDIGKLITIDGILVKVTPVKERIYKATYKHIHPDCMQEFEWPEDEEMPEVLEMPTICPKCGKPGQFRLIPEKTKLIDWQKAVIQERPEEVPSGQLPRQLEIILEDDLVDSARPGDRVKVTGILDIKQDSPVKRGSRAVFDIYMKVSSIEVSQKVLDEVIISEEDEKKIKDLAKDPWIRDRIISSIAPSIYGHWELKEALALALFGGVPKVLAATRIRGDIHILIIGDPGTAKSQMLQFISRVAPRAVYTTGKGSTAAGLTAAVVREKGTGEYYLEAGALVLADGGIAVIDEIDKMRDEDRVAIHEAMEQQTVSIAKAGIVAKLNARAAVIAAGNPKFGRYISERPVSDNINLPPTILSRFDLIFILKDQPGEQDRELANYILDVHSGKSTKNIIDIDTLRKYIAYARKYVTPKITSEAKNLITDFFVEMRKKSSETPDSPILITPRQLEALIRISEAYAKMALKAEVTREDAERAINIMRLFLESVGVDMESGKIDIDTIMTGKPKSAREKMMKIIEIIDSLAVSSECAKVKDILKEAQQVGIEKSNIEKLLTDMRKSGIIYEAKPECYKKV test_MD_idx009017 test +atp O=C(CO)[C@@H](O)[C@H](O)COP(=O)(O)O MNKNKNIGIILAGGVGSRMGLGYPKQFSKIAGKTALEHTLAIFQEHKEIDEIIIVSERTSYRRIEDIVSKLDFSKVNRIIFGGKERSDSTLSAITALQDEPENTKLIIHDAVRPLLATEIISECIAKLDKYNAVDVAIPAVDTIVHVNNDTQEIIKIPKRAEYYQGQTPQAFKLGTLKKAYDIYTQGGIEGTCDCSIVLKTLPEERVGIVSGSETNIKLTRPVDLFIADKLFQSRSHFSLRNITSIDRLYDMKDQVLVVIGGSYGIGAHIIDIAKKFGIKTYSLSRSNGVDVGDVKSIEKAFAEIYAKEHKIDHIVNTAAVLNHKTLVSMSYEEILTSINVNYTGMINAVITAYPYLKQTHGSFLGFTSSSYTRGRPFYAIYSSAKAAVVNLTQAISEEWLPDNIKINCVNPERTKTPMRTKAFGIEPEGTLLDAKTVAFASLVVLASRETGNIIDVVLKDEEYITNILADLYK test_WT_idx005750 test +dihydrofolate NCC(=O)O MCKKYDVAIIGGGVIGSSVAHFLAERGHKVAIVEKQSIASEASKAAAGLLRVQAEWDAYGPLFELARESRAIFPQLAAVLREKTGVDIGYEEKGIYRIAQNEDEKERILHIMDWQQKTGEDSYFLTGDHVREKEPYLSESIIGAVYYPKDGHVIAPELTKAFAHSAAISGADIYEQTEVFDIRIENNKVTGVITSEGIVTCEKVVIAGGSWSTKLLSYFHRDWGTYPVKGEVVAVRSRKQLLKAPIFQERFYITPKRGGRYVIGATMKPHTFNKTVQPESITSILERAYTILPALKEAEWESTWAGLRPQSNHEAPYMGEHEEIKGLYTCTGHYRNGILLSPISGQYMADLIEGKQENHLLDSLLSRRV test_MD_idx004508 test +mg2+ OCC1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O MKVLLIEKPGVASVVEKEIPVPGEDQTLVKVLACGICGTDYKIFSGGTNANYPVVPGHEIVGVVERSGVFEKGQMVVIDPNRSCGKCDYCRKGMSQFCENLQATGVTEPGGFAEYVLVENSQVYPVRNVPAERAVFAEPLSCVLEGVKMVKHGFYDRILVVGAGSIGVIFGLIFKKIFPGAEIVLAEKDEKRAEYVVQTFGLKVDEPKGEYDLTVECSGTVEGFKTCFEHTGKGGMLLQFSVISKDKMVEISPFEIYRKEMKILGSYLNPFTMKEAVKIIESGEFPFEKLVTDRLDLEGVKEYLSSHKKALMKGIFS test_WT_idx005905 test +h2o2 O=P(O)(O)OC[C@H]1O[C@@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O MTDQAAFDTNIVTLTRFVMEEGRKARGTGEMTQLLNSLCTAVKAISTAVRKAGIAHLYGIAGSTNVTGDQVKKLDVLSNDLVINVLKSSFATCVLVSEEDKNAIIVEPEKRGKYVVCFDPLDGSSNIDCLVSIGTIFGIYRKNSTDEPSEKDALQPGRNLVAAGYALYGSATMLVLAMVNGVNCFMLDPAIGEFILVDRDVKIKKKGSIYSINEGYAKEFDPAITEYIQRKKFPPDNSAPYGARYVGSMVADVHRTLVYGGIFMYPANKKSPKGKLRLLYECNPMAYVMEKAGGLATTGKEAVLDIVPTDIHQRAPIILGSPEDVTELLEIYQKHAAK test_WT_idx003055 test +syringaldazine Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV test_WT_idx002723 test +alpha-d-glucose 1-phosphate OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O MLSRVAKLNSRLVSLALLGSQIAFGAITYQHPDDLPSGVDYDFIVAGGGTAGLVVASRLSENSKWNVLVIEAGPSNKDTPETRIPGLADNLPGTRTDWNYTTIPQDALGGRSLNYSRAKVLGGCSTHNGMVYTRGPRDDWNYWAEITDNQALKWDNVLPIMKNTEKFSQDFLDQSMEGHIDPSVHGFDGMLSVVASYTNVSFNNLLLETTRELSDEFPFKLDLNDGKPHGLAWTQYTIDQGAERSSSATSYLESTGDNVHVLVNTHVTRIVSAGNETDFRSVEFAVDANSPKKVLTAKKELILSAGVIASPQILMNSGIGGREELQAIGVDTLIDNPSVGRNLSDQASTLLMFDTTLPNTDYDVAAALTEWDNSRSGPMAYAARLNHLTWVRLPDDKLSGSDPSSGHDSPHIEFQFRQISHQLPPADVPNQVQLPDPDSIGVVLQFSVVNLYSISLGSVTLNNNDPFADPIIDLNMFGDQKDIAILREGVRSARRMFSSQAFKNVVHETVYPPAGVTSDEDLDAFLRTSAVSYLHGVGTLSMSPHSASWGVVNPDFRVKGTTGLRVVDASVIPRAPAGHTQIPVYTFAEHASALIADSYN test_WT_idx006339 test +alpha-d-glucose 1-phosphate N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MKLYYKVGACSLAPHIILSEAGLPYELEAVDLKAKKTADGGDYFAVNPRGAVPALEVKPGTVITQNAAILQYIGDHSDVAAFKPAYGSIERARLQEALGFCSDLHAAFSGLFAPNLSEEARAGVIANINRRLGQLEAMLSDKNAYWLGDDFTQPDAYASVIIGWGVGQKLDLSAYPKALKLRERVLARPNVQKAFKEEGLN test_WT_idx009143 test +butanal OO MADSRDPASDQMQHWKEQRAAQKADVLTTGAGNPVGDKLNVITVGPRGPLLVQDVVFTDEMAHFDRERIPERVVHAKGAGAFGYFEVTHDITKYSKAKVFEHIGKKTPIAVRFSTVAGESGSADTVRDPRGFAVKFYTEDGNWDLVGNNTPIFFIRDPILFPSFIHSQKRNPQTHLKDPDMVWDFWSLRPESLHQVSFLFSDRGIPDGHRHMNGYGSHTFKLVNANGEAVYCKFHYKTDQGIKNLSVEDAARLSQEDPDYGIRDLFNAIATGKYPSWTFYIQVMTFNQAETFPFNPFDLTKVWPHKDYPLIPVGKLVLNRNPVNYFAEVEQIAFDPSNMPPGIEASPDKMLQGRLFAYPDTHRHRLGPNYLHIPVNCPYRARVANYQRDGPMCMQDNQGGAPNYYPNSFGAPEQQPSALEHSIQYSGEVRRFNTANDDNVTQVRAFYVNVLNEEQRKRLCENIAGHLKDAQIFIQKKAVKNFTEVHPDYGSHIQALLDKYNAEKPKNAIHTFVQSGSHLAAREKANL test_WT_idx001177 test +s-inosyl-l-homocysteine O=Cc1ccccn1 MTKKIKCALIGPGNIGTDLLAKLQRSPVLEPIWMVGIDPESDGLKRAREMGIKTTADGVDGLIPHMQADGVQIVFDATSAYVHADNSRKVNALGALMIDLTPAAIGPFCVPTVNLKEHVGKGEMNVNMVTCGGQATIPMVAAVSRVQPVAYGEIVATVSSKSAGPGTRKNIDEFTRTTAGAVEKVGGAKKGKAIIILNPAEPPLIMRDTVHCLLESEPDQAKITESIHAMIKEVQKYVPGYKLVNGPVFDGLRVSVYLEVEGLGDYLPKYAGNLDIMTAAAARTAEMFAEEILAGQLTLQPVHA test_WT_idx007075 test +amp CN(C)C MGKKVAIIGAGVSGLASIRSCLEDGLEPTCFEKSNDIGGLWKFSDHAEEGRASIYKSVFSNSSKEMMCFPDFPFPDDFPNFMHNSKIQEYIIAFAKEKNLLKYIQFKTFVSSVNKHPDFATTGQWDVTTERDGKKESAVFDAVMVCSGHHVYPNLPKESFPGLNHFKGKCFHSRDYKEPGVFNGKRVLVVGLGNSGCDIATELSRTAEQVMISSRSGSWVMSRVWDNGYPWDMLLVTRFGTFLKNNLPTAISDWLYVKQMNARFKHENYGLMPLNGVLRKEPVFNDELPASILCGIVSVKPNVKEFTETSAIFEDGTIFEGIDCVIFATGYSFAYPFLDESIIKSRNNEIILFKGVFPPLLEKSTIAVIGFVQSLGAAIPTVDLQSRWAAQVIKGTCTLPSMEDMMNDINEKMEKKRKWFGKSETIQTDYIVYMDELSSFIGAKPNIPWLFLTDPKLAMEVYFGPCSPYQFRLVGPGQWPGARNAILTQWDRSLKPMQTRVVGRLQKPCFFFHWLKLFAIPILLIAVFLVLT test_MD_idx000527 test +phosphate N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSSKQQFVALSDGHFIPALGFGTYKPNEVPKSKSVEATKLAIGVGYRHIDTAYVYHVEEEIGQAIQSKIKAGDVKREDMFITTKLWCTCFRPELVRPSLEKSLKNLQLDYVDLYIMHFPVPMKSGNNDFPADGQGKLLLDTVDFCATWEALETCKDAGLVKSIGVSNFNHRQLERILNKPGLKYKPVCNQVECHIYNNQSKLLDYCKSKDIVLVAFGALGTQRYKECVDQNSPVLLNDPVLCDVAKKNKRSPALIALRYLVQRGVVPLAQSFKENEMKENLQVFEFQLSSEDMKTLEGLNKNFRYLPVKCFADHPEYPYSEEY test_WT_idx005862 test +2,6-dimethoxyphenol CCCCCCCCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1 MESQVRGGTRWKRFAVVMVPSVAATAAIGVALAQGALAASFSVSGQSFKVTAQELNGTGFSQYGAIDQGYTLSGEKTAHPVAVSVFDTARIQKMCQSVVTPNIPLLGSVSLTLTAGDSADPEKQVNAKNLYIDVEDLGADAEFTNIDIGVAGKDISQGPGMKAGEVQKKQANPYGFAQQAEKAKLTDVKQTAWATTAGTFKLPGLKMKLQTGTHECY test_WT_idx002966 test +d-tryptophan OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O YLPAQQIDVQSSLLSDPSKVAGKTYDYIIAGGGLTGLTVAAKLTENPKIKVLVIEKGFYESNDGAIIEDPNAYGQIFGTTVDQNYLTVPLINNRTNNIKAGKGLGGSTLINGDSWTRPDKVQIDSWEKVFGMEGWNWDNMFEYMKKAEAARTPTAAQLAAGHSFNATCHGTNGTVQSGARDNGQPWSPIMKALMNTVSALGVPVQQDFLCGHPRGVSMIMNNLDENQVRVDAARAWLLPNYQRSNLEILTGQMVGKVLFKQTASGPQAVGVNFGTNKAVNFDVFAKHEVLLAAGSAISPLILEYSGIGLKSVLDQANVTQLLDLPVGINMQDQTTTTVSSRASSAGAGQGQAVFFANFTETFGDYAPQARDLLNTKLDQWAEETVARGGFHNVTALKVQYENYRNWLLDEDVAFAELFMDTEGKINFDLWDLIPFTRGSVHILSSDPYLWQFANDPKFFLNEFDLLGQAAASKLARDLTSQGAMKEYFAGETLPGYNLVQNATLSQWSDYVLQNFQPNWHAVSSCSMMSRELGGVVDATAKVYGTQGLRVIDGSIPPTQVSSHVMTIFYGMALKVADAILDDYAKSA test_MD_idx003401 test +l-sorbose CC(=O)C(=O)[O-] MSSTHQLVSSMISSSSSTFLAPSNFNLRTRNACLPMAKRVNTCKCVATPQEKIEYKTKVSRNSNMSKLQAGYLFPEIARRRSAHLLKYPDAQVISLGIGDTTEPIPEVITSAMAKKAHELSTIEGYSGYGAEQGAKPLRAAIAKTFYGGLGIGDDDVFVSDGAKCDISRLQVMFGSNVTIAVQDPSYPAYVDSSVIMGQTGQFNTDVQKYGNIEYMRCTPENGFFPDLSTVGRTDIIFFCSPNNPTGAAATREQLTQLVEFAKKNGSIIVYDSAYAMYMSDDNPRSIFEIPGAEEVAMETASFSKYAGFTGVRLGWTVIPKKLLYSDGFPVAKDFNRIICTCFNGASNISQAGALACLTPEGLEAMHKVIGFYKENTNIIIDTFTSLGYDVYGGKNAPYVWVHFPNQSSWDVFAEILEKTHVVTTPGSGFGPGGEGFVRVSAFGHRENILEACRRFKQLYK test_WT_idx002497 test +d-glyceraldehyde 3-phosphate Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O MSVYAIIGGTGLTQLEGLTLSESLPIETPYGAPSAPLQRGRYAGREVLFLARHGHPHRFPPHQVNYRANLWALKQAGAEAVIAVNAVGGIHAAMGTGHLCVPHQLIDYTSGREHTYFAGDIEHVTHIDFSHPYDEPLRQRLIEALRALGLAHSSHGVYACTQGPRLETVAEIARLERDGNDIVGMTGMPEAALARELDLPYACLALVVNPAAGKSAGIITMAEIEQALHDGIGKVREVLARVLAG test_WT_idx008992 test +methylglyoxal C=C(C)[C@@H]1CC=C2CCC[C@@H](C)[C@@]2(C)C1 MQFFSLVSIFLFLSFLFLLRKWKNSNSQSKKLPPGPWKIPILGSMLHMIGGEPHHVLRDLAKKYGPLMHLQLGEISAVVVTSRDMAKEVLKTHDVVFASRPKIVAMDIICYNQSDIAFSPYGDHWRQMRKICVMELLNAKNVRSFSSIRRDEVVRLIDSIRSDSSSGELVNFTQRIIWFASSMTCRSAFGQVLKGQDIFAKKIREVIGLAEGFDVVDIFPTYKFLHVLSGMKRKLLNAHLKVDAIVEDVINEHKKNLAAGKSNGALGGEDLIDVLLRLMNDTSLQFPITNDNIKAVIVDMFAAGTETSSTTTVWAMAEMMKNPSVFTKAQAEVREAFRDKVSFDENDVEELKYLKLVIKETLRLHPPSPLLVPRECREDTDINGYTIPAKTKVMVNVWALGRDPKYWDDAESFKPERFEQCSVDFFGNNFEFLPFGGGRRICPGMSFGLANLYLPLAQLLYHFDWKLPTGIMPRDLDLTELSGITIARKGGLYLNATPYQPSRE test_WT_idx001387 test +6-phospho-d-gluconate N[C@H](CCC(=O)O)C(=O)O MKIGIFSSGVGGLTVLKAIRNRYRKVDIVYLGDTARVPYGIRSKDTIIRYSLECAGFLKDKGVDIIVVACNTASAYALERLKKEINVPVFGVIEPGVKEALKKSRNKKIGVIGTPATVKSGAYQRKLEEGGADVFAKACPLFVPLAEEGLLEGEITRKVVEHYLKEFKGKIDTLILGCTHYPLLKKEIKKFLGDVEVVDSSEALSLSLHNFIKDDGSSSLELFFTDLSPNLQFLIKLILGRDYPVKLAEGVFTH test_MD_idx002260 test +nad+ CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C MKEVIAVKEITRFKTRTEEFSPYAWCKRMLENDPVSYHEGTDTWNVFKYEDVKRVLSDYKHFSSVRKRTTISVGTDSEEGSVPEKIQITESDPPDHRKRRSLLAAAFTPRSLQNWEPRIQEIADELIGQMDGGTEIDIVASLASPLPIIVMADLMGVPSKDRLLFKKWVDTLFLPFDREKQEEVDKLKQVAAKEYYQYLYPIVVQKRLNPADDIISDLLKSEVDGEMFTDDEVVRTTMLILGAGVETTSHLLANSFYSLLYDDKEVYQELHENLDLVPQAVEEMLRFRFNLIKLDRTVKEDNDLLGVELKEGDSVVVWMSAANMDEEMFEDPFTLNIHRPNNKKHLTFGNGPHFCLGAPLARLEAKIALTAFLKKFKHIEAVPSFQLEENLTDSWTKQTLTSLPLKASRM test_MD_idx003874 test +carbamate O=P(O)(O)OC1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)C(O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O MEMILEEKDASDWIYRGEGGANLVLAYAGSSPLFVGKVIRIQKAARNDKAIKNANGVVSVLTSDEQHLWRENNELISSPNKEVLEQRYVKNVIIPLLGPKHVDAGVRVSVSKEFLECVDKKVTKQRPLWRVNAANVDTSHDSALILNDHSLFSQGISSGGDCISVEIKPKCGFLPTSRFIGKENMLKTSVSRFKMHQLLKLEYNEISEESEYDPLDLFSGSKESVLEAIKALYSTPQNNFRVFLNGSLILGGSGESTGRTSPEIGYAFEDALKGFIQSEDGHRTECFLQLVSDAVYGSGVLDRLLEIQKLDKLDIEGAIHSYYDLINQPCPICKEGKPLEAELSLHALPLDESLKIVKEYLIAATAKDCSIMISFQSRNAWDSEPSGDYVSLKPTNQTFDYKVHFIDLSLKPLKRMESYYKLDKKIISFYNRKQKAENTAEQIGNSKPSHS test_MD_idx005986 test +nadh O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O MEALNQSQAATGAPVITDLKVVPVAGHDSMLLNLSGAHGPLFTRNILILTDSSGHVGVGEVPGGEGIRKTLEDARHLLINQSIGNYQSLLNKVRNAFADRDVGGRGLQTFDLRIAVHAVTAVESALLDLLGQHLQVPVAALLGEGQQRDAVEMLGYLFYVGDRNKTDLGYRSEHEADNEWFRLRNKEALTPESVVALAEAAYDRYGFKDFKLKGGVLRGEDEIAAVTALSERFPDARITLDPNGAWSLKEAVALCRDQHHVLAYAEDPCGAENGYSGREVMAEFRRSTGLRTATNMIATDWRQMGHAIQLQSVDIPLADPHFWTMQGSVRVAQMCNEWGLTWGSHSNNHFDISLAMFTHVAAAAPGNITAIDTHWIWQDGQRLTKEPLQIKGGLVEVPKKPGLGVELDWDALMKAHEVYKSMGLGARDDATAMRYLVSGWEFNNKRPCMVR test_WT_idx004162 test +nadp+ N[C@@H](CC(=O)O)C(=O)O MPMDFQPTSSHSNWVVQKFGGASVGKFPVQIVDDIVKHYSKPDGPNNNVAVVCSARSSYTKAEGTTSRLLKCCDLASQESEFQDIIEVIRQDHIDNADRFILNPALQAKLVDDTNKELELVKKYLNASKVLGEVSSRTVDLVMSCGEKLSCLFMTALCNDRGCKAKYVDLSHIVPSDFSASALDNSFYTFLVQALKEKLAPFVSAKERIVPVFTGFFGLVPTGLLNGVGRGYTDLCAALIAVAVNADELQVWKEVDGIFTADPRKVPEARLLDSVTPEEASELTYYGSEVIHPFTMEQVIRAKIPIRIKNVQNPLGNGTIIYPDNVAKKGESTPPHPPENLSSSFYEKRKRGATAITTKNDIFVINIHSNKKTLSHGFLAQIFTILDKYKLVVDLISTSEVHVSMALPIPDADSLKSLRQAEEKLRILGSVDITKKLSIVSLVGKHMKQYIGIAGTMFTTLAEEGINIEMISQGANEINISCVINESDSIKALQCIHAKLLSERTNTSNQFEHAIDERLEQLKRLGI test_MD_idx001484 test +atp OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MIHEKYTEMRNEQEALLSRKNTKTSFYNGIYDRYEHPVLTREHIPLHWRYDLNKETNPFFQERLGINAVFNAGAIKLNDRYCLVARVEGNDRKSFFAVAESDKGTEGFRFRQYPVCLPALTDDETNVYDMRLTQHEDGWIYGVFCVEKSAGTADLSEAVASAGIARTKDLTNWERLPDLVTLRSPQQRNVTLLPEFVDGKYAFYTRPMDGFIETGSGGGIGFGLADDITHAVIDEERMTSIRRYATITESKNGAGATPIKTERGWLNIAHGVRNTAAGLRYVIYCFVTDLSEPWKVIAEPGGYLIAPFKDERVGDVSNVVFTNGAIVDDNGDVYIYYASSDTRLHVAVSSIDKLLDYAFNTPADALRTAECVKQRCDLIKRNIELL test_MD_idx005356 test +syringaldazine NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O MAKMRISPELKKLIEKYRCVKDTEGMSPAKVYKLVGENENLYLKMTDSRYKGTTYDVEREKDMMLWLEGKLPVPKVLHFERHDGWSNLLMSEADGVLCSEEYEDEQSPEKIIELYAECIRLFHSIDISDCPYTNSLDSRLAELDYLLNNDLADVDCENWEEDTPFKDPRELYDFLKTEKPEEELVFSHGDLGDSNIFVKDGKVSGFIDLGRSGRADKWYDIAFCVRSIREDIGEEQYVELFFDLLGIKPDWEKIKYYILLDELF test_WT_idx002701 test +phenyl-1,4-benzoquinone CC(=O)C(=O)[O-] MKDFSKYRGVFPAFYACYDDNGEVSPERVQQLTEYHLKKGVKGVYVNGSSGECIYLSVAERKMVLENVMKVAKGKLTVIAHVACNNTKDSVELAKHAESMGVDAIAAIPPIYFKLPDYSIAKYWNAISAAAPHTDFVIYNIPQLAGTALSASLYQQMLDNQQLIGVKNSSMPVQDIQIFKSLGGDDHLVFNGPDEQFISGRVMGAIGGIGGTYGAMPDLFLKLNSFLKAGDLKNANKLQFMINEVIYKLAGGHGNMYALIKEVLRENEDLDIGSVRLPLEPLAPEDQQLVAEAIALINKTRAAFN test_WT_idx012863 test +nadph C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O MMKGWMKCGLAGAVVLMASFWGGSVRAAGMSLTQVSGPVYVVEDNYYVQENSMVYFGAKGVTVVGATWTPDTARELHKLIKRVSRKPVLEVINTNYHTDRAGGNAYWKSIGAKVVSTRQTRDLMKSDWAEIVAFTRKGLPEYPDLPLVLPNVVHDGDFTLQEGKVRAFYAGPAHTPDGIFVYFPDEQVLYGNCILKEKLGNLSFADVKAYPQTLERLKAMKLPIKTVIGGHDSPLHGPELIDHYEALIKAAPQS test_WT_idx003682 test +p-nitrobenzaldehyde N[C@H](Cc1c[nH]c2ccccc12)C(=O)O MAHAMENSWTISKEYHIDEEVGFALPNPQENLPDFYNDWMFIAKHLPDLIESGQLRERVEKLNMLSIDHLTDHKSQRLARLVLGCITMAYVWGKGHGDVRKVLPRNIAVPYCQLSKKLELPPILVYADCVLANWKKKDPNKPLTYENMDVLFSFRDGDCSKGFFLVSLLVEIAAASAIKVIPTVFKAMQMQERDTLLKALLEIASCLEKALQVFHQIHDHVNPKAFFSVLRIYLSGWKGNPQLSDGLVYEGFWEDPKEFAGGSAGQSSVFQCFDVLLGIQQTAGGGHAAQFLQDMRRYMPPAHRNFLCSLESNPSVREFVLSKGDAGLREAYDACVKALVSLRSYHLQIVTKYILIPASQQPKENKTSEDPSKLEAKGTGGTDLMNFLKTVRSTTEKSLLKEG test_WT_idx001261 test +2-amino-2-methylpropanoate O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 MASHNIKIHDHLRVSPPSATEISLSLTFFDLFWLRFHPVERIFFYTLPTPHSNPSIFYSKLVPKLKTSLSRTLQHFPPLAGNVVWPDNTPNPTVQYTPGDSVSLVVAESEADFNHVLDNSPHKASELRCLVPHLDSSDSHASVVSFQITLFPNRGFSIGISTHHAVLDGKSSTIFIKAWASLCKTYNDDESSESSSPSLAPELKPFFDRTAIKDPSEIGLNFTVNWTEILTKFFPNENSDGRCLKLLPFPPRLEDHVRASFALTGADLEKLRKRVLSKWDIVDRGAESEPPRLSSFVLTCAYALACIAKAIHGVEKEKEKFAFAFTVDCRARLEPPIHDNYFGNCVWGHVVDAEPLDFIKEEAFAIVAKSIHSKIKMILDEGIFHGMESAFSRYESLGKDGVEIMGIAGSNRFGVYGTDFGWGKPAKVEIASVDRALTIGFAESKDGNDGVQVGLVLKKHVMDLFCTLFRQGMLDD test_WT_idx008196 test +nitrocefin N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MKLSLMAAKSKNGVIGNGPDIPWQAKGEQLLFKAMTYNQWLLVGRKTFESMGTLPNRKYAVISRSDFVSEDENVMVFSSIESALRQLADITDHVIVSGGGEIYRSLISKVDTLHISTIDIETEGDIVFPDIPDSFSLAFEQKFESNINYCYQIWQNS test_WT_idx007747 test +isoniazid OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O MGVPLKKNKLNYSDLNNAFESELHAIADWWVDNTVDEIHGGFVGEMSVDNKVNATADKGIILNTRILWFFSEAALFTGNKRYAQMAERAYYYIVDHFLDTEHGGVFWALDYRGNVVNNRKQVYAQAFAIYGLSAYYRLTKQADVLAQAHAIFELTEANAQDENHQGYLEAFSNTWGRLDDMRLSEKDLNSPKSMNTHLHILEAYTALHIAAPSPKVSAAIKHCLELFDRYIINKANWHLRMFQDMDWEDVSASYSYGHDIECSWLMWEAVESLESEELHAHYKPAVIALAETCLEQGIGRYNEVLDAYNFETQTLVDERVWWVQAEALVGFLNAYHLAGEQRYLDAALNVWEFINSYQKDSVGGEWHWLSRLDLPHTGDCKMGPWKAPYHNGRAMMESIKLVQRIFGNNE test_WT_idx013453 test +l-tyrosine CC1(C)S[C@@H]2[C@H](N=C([O-])[C@H](N=C(O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O.[Na+] MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGDCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGCMLKDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP test_WT_idx003740 test +d-xylose Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MKKTKIVCTIGPKTESEEMLAKMLDAGMNVMRLNFSHGDYAEHGQRIQNLRNVMSKTGKTAAILLDTKGPEIRTMKLEGGNDVSLKAGQTFTFTTDKSVIGNSEMVAVTYEGFTTDLSVGNTVLVDDGLIGMEVTAIEGNKVICKVLNNGDLGENKGVNLPGVSIALPALAEKDKQDLIFGCEQGVDFVAASFIRKRSDVIEIREHLKAHGGENIHIISKIENQEGLNNFDEILEASDGIMVARGDLGVEIPVEEVIFAQKMMIEKCIRARKVVITATQMLDSMIKNPRPTRAEAGDVANAILDGTDAVMLSGESAKGKYPLEAVSIMATICERTDRVMNSRLEFNNDNRKLRITEAVCRGAVETAEKLDAPLIVVATQGGQSARAVRKYFPDATILALTTNEKTAHQLVLSKGVVPQLVKEITSTDDFYRLGKELALQSGLAHKGDVVVMVSGALVPSGTTNTASVHVL test_MD_idx001369 test +d-glucose Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MAELNFKAIEEKWQKRWLEAKIFEPNIRDKPKEKKFYITVAFPYLSGHLHVGHARTYTIPDVIARFKRMQGYNVLFPMAWHITGSPIVGIAERIKNRDPATIWIYRDVAKVPEEILWTFEDPINIVKYFMKAAKETFIRAGFSVDWSREFYTTSLFPPFSKFIEWQFWKLKEKGYIVKGAHRVRWDPVVGTPLGDHDLMEGEDVPILDYIIIKFELRENGEVIYLPAATLRPETVYGVTNMWVNPNATYVKAKVRRKDKEETWIVSKEAAYKLSFQDREIEVIEEFKGEKLIGKYVRNPVSGDEVIILPAEFVDPDNATGVVMSVPAHAPFDHVALEDLKRETEILEKYDIDPRIVENITYISLIKLEGYGDFPAVEEVNKLGIKSQKDKEKLEQATKTIYKAEYHKGIFKVPPYEGKPVQEVKEAIAKEMLEKGIAEIMYEFAEKNVISRFGNRAVIKIIHDQWFIDYGNPEWKEKARKALERMKILPETRRAQFEAIIDWLDKKACARKIGLGTPLPWDPEWVIESLSDSTIYMAYYTISRHINKLRQEGKLDPEKLTPEFFDYIFLEEFSEDKEKELEKKTGIPAEIIHEMKEEFEYWYPLDWRCSGKDLIPNHLTFFIFNHVAIFREEHWPKGIAVNGFGTLEGQKMSKSKGNVLNFIDAIEENGADVVRLYIMSLAEHDSDFDWRRKEVGKLRKQIERFYELISQFAEYEVKGNVELKDIDRWMLHRLNKAIKETTNALEEFRTRTAVQWAFYSIMNDLRWYLRRTEGRDDEAKRYVLRTLADVWVRLMAPFTPHICEELWEKLGGEGFVSLAKWPEPVEEWWNETIEAEEEFIRSVMEDIKEIIEVAKIENAKRAYIYTAEDWKWKVAEVVSEKRDFKSSMEELMKDSEIRKHGKEVAKIVQKLIKERTFDVKRINEEKALREAKEFMEKELGIEIIINPTEDKGGKKKQAMPLKPAIFIE test_MD_idx009055 test +s-adenosyl-l-methionine O=C1Nc2ccccc2C1=O MDIDRLFSVKGMNAVVLGASSGIGKAIAEMFSEMGGKVVLSDIDEEGLKRLSDSLRSRGHEVNHMKCDITDLNQVKKLVNFSLSVYGNVDALYVTPSINVRKSIENYTYEDFEKVINVNLKGNFMVVKEFLSVMKNNKGGGSVVLFSSIRGTVVEPGQSVYAMTKAGIIQLAKVAAAEYGKYNIRVNVIAPGVVDTPLTRQIKSDPEWFKAYTEKTILKRWATPEEIANVALFLAMPASSYITGTVIYVDGGWTAIDGRYDPKV test_WT_idx004804 test +crotonyl alcohol Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O MGCAPSIHISERLVAEDAPSPAAPPLSSGGPRLPQGQKTAALPRTRGAGLLESELRDGSGKKVAVADVQFGPMRFHQDQLQVLLVFTKEDNQCNGFCRACEKAGFKCTVTKEAQAVLACFLDKHHDIIIIDHRNPRQLDAEALCRSIRSSKLSENTVIVGVVRRVDREELSVMPFISAGFTRRYVENPNIMACYNELLQLEFGEVRSQLKLRACNSVFTALENSEDAIEITSEDRFIQYANPAFETTMGYQSGELIGKELGEVPINEKKADLLDTINSCIRIGKEWQGIYYAKKKNGDNIQQNVKIIPVIGQGGKIRHYVSIIRVCNGNNKAEKISECVQSDTHTDNQTGKHKDRRKGSLDVKAVASRATEVSSQRRHSSMARIHSMTIEAPITKVINIINAAQESSPMPVTEALDRVLEILRTTELYSPQFGAKDDDPHANDLVGGLMSDGLRRLSGNEYVLSTKNTQMVSSNIITPISLDDVPPRIARAMENEEYWDFDIFELEAATHNRPLIYLGLKMFARFGICEFLHCSESTLRSWLQIIEANYHSSNPYHNSTHSADVLHATAYFLSKERIKETLDPIDEVAALIAATIHDVDHPGRTNSFLCNAGSELAILYNDTAVLESHHAALAFQLTTGDDKCNIFKNMERNDYRTLRQGIIDMVLATEMTKHFEHVNKFVNSINKPLATLEENGETDKNQEVINTMLRTPENRTLIKRMLIKCADVSNPCRPLQYCIEWAARISEEYFSQTDEEKQQGLPVVMPVFDRNTCSIPKSQISFIDYFITDMFDAWDAFVDLPDLMQHLDNNFKYWKGLDEMKLRNLRPPPE test_WT_idx010903 test +5-hydroxyferuloyl-coa CCN1CCN(C(O)=N[C@@H](C(O)=N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O MKKRIQFFMVSMMLAPMFNAQVKDFVIEPPIKNNLHIYKTFGVFGGKEYSANSVYLVTKKGVVLFDVPWEKAQYQSLMDTIKKRHNLPVIAVFATHSHDDRAGDLSFFNNKGIKTYATSKTNEFLKKDGKATSTEIIKTGKPYRIGGEEFTVDFLGEGHTADNVVVWFPKYNVLDGGCLVKSNSATDLGYIKEANVEQWPITIDKLKAKYSKATLIIPGHDDWKGGGHVEHTLELLNKK test_WT_idx012144 test +nadph C=C(OP(=O)(O)O)C(=O)O MESKKFVYYFGGQKADGNRDMKELLGGKGANLAEMVNLGIPVPPGFTITTEVCGIYQRTKGLPQEVVEQVKANVRRVEADMGTKFGDVENPLLFSVRSGAAASMPGMMDTVLNLGMNKATAEAWIRRAPHLERFVYDSYRRFITMYADIVMQVGREDFEEAIGHMKEKRGTKFDTDLTAKDLKELTEEYLVLFQRKTGFPFPEDPMTQLFAAINAVFRSWGNPRAVVYRRLNNITGLLGTAVNVQAMVFGNINDRSATGVAFSRSPSTGENFFFGEYLVNAQGEDVVAGIRTPQQIGQSLSLRWAKGHGVSEEERRHRYPSMEETMPENYRLLCEIRAKLENHYRDMQDIEFTVQDGRLWMLQCRNGKRTIHAAVRVAIDMVREGLITKEEAVLRIDPLQVDHLMHPNIEPGAAKSNKPIGKGLAASPGAAVGQIVFDADSAKEWSARGKKVIMVRLETSPEDLAGMDAARGILTARGGMTSHAAVVARGMGKCCVSGCGDLVIKGKQFTLSGRVFREGDYITLDGSKGLIYAGQLKLQSPNLKGDFETILQWCREVKRLGVRANADTPNDATKARSFGAEGVGLCRTEHMFFEGSRIDAIREMILADTLEGRKAAIQKLLPVQRGDFLGIFRAMKGLPVTIRLLDPPLHEFVPHEDAAQAELAKKMNVSAEKIRNRVKSLHEMNPMLGHRGCRLGITYPEVYNMQVQAIMEAAVAVSKEGCKVVPEIMIPLVGKKEELTFTKQQAVKTAEETLAAAGQRVDYIVGTMIEVPRAAITADQIAEEADFFSFGTNDLTQMGCGFSRDDAGSFLRHYCSLGIYSKDPFESIDQEGVGELVRIAVQKGRRVKPMLKMGICGEHGGDPTTIGFCHKVGLNYVSCSPFRVPVATVAAAHAALKEKRQMEQKYKAIAAKL test_WT_idx010212 test +atp O=C[C@H](O)[C@H](O)COP(=O)(O)O MIVVLKPGSTEEDIRKVVKLAESYNLKCHIGKGQERTVIGIIGDDRYVVADKFESLDCVESVVRVLKPYKLVSREFHPEDTVIDLGDVKIGNGYFTIIAGPCSVEGREMLMETAHFLSELGVKVLRGGAYKPRTSPYSFQGLGEKGLEYLREAADKYGMYVVTEALGEDDLPKVAEYADIIQIGARNAQNFRLLSKAGSYNKPVLLKRGFMNTIEEFLLSAEYIANSGNTKIILCERGIRTFEKATRNTLDISAVPIIRKESHLPILVDPSHSGGRRDLVIPLSRAAIAVGAHGIIVEVHPEPEKALSDGKQSLDFELFKELVQEMKKLADALGVKVN test_MD_idx005760 test +l-homoserine O=P([O-])([O-])[O-] MRIAVDAMGGDHAPKAVIDGVIKGIEAFDDLHITLVGDKTTIESHLTTTSDRITVLHADEVIEPTDEPVRAVRRKKNSSMVLMAQEVAENRADACISAGNTGALMTAGLFIVGRIKGIDRPALAPTLPTVSGDGFLLLDVGANVDAKPEHLVQYAIMGSVYSQQVRGVTSPRVGLLNVGTEDKKGNELTKQTFQILKETANINFIGNVEARDLLDDVADVVVTDGFTGAVTLKTLEGSALSIFKMMRDVMTSTLTSKLAAAVLKPKLKEMKMKMEYSNYGGASLFGLKAPVIKAHGSSDSNAVFHAIRQAREMVSQNVAALIQEEVKEEKTDE test_MD_idx005074 test +l-threonine CC(O)=N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O MYYIAIDIGGTQIKSAVIDKQLNMFDYQQISTPDNKSELITDKVYEIVTGYMKQYQLIQPVIGISSAGVVDEQKGEIVYAGPTIPNYKGTNFKRLLKSLSPYVKVKNDVNAALLGELKLHQYQAERIFCMTLGTGIGGAYKNNQGHIDNGELHKANEVGFLLYRPTENTTFEQRAATSALKKRMIAGGFTRSTHVPVLFEAAEEGDDIAKQILNEWAEDVAEGIAQIQVMYDPGLILIGGGISEQGDNLIKYIEPKVAHYLPKDYVYAPIQTTKSKNDAALYGCLQ test_MD_idx006170 test +threitol O=C(O)C(=O)CC1(C(=O)O)C=CC(O)C=C1 MVAELTALRDQIDEVDKALLNLLAKRLELVAEVGEVKSRFGLPIYVPEREASMLASRRAEAEALGVPPDLIEDVLRRVMRESYSSENDKGFKTLCPSLRPVVIVGGGGQMGRLFEKMLTLSGYQVRILEQHDWDRAADIVADAGMVIVSVPIHVTEQVIGKLPPLPKDCILVDLASVKNGPLQAMLVAHDGPVLGLHPMFGPDSGSLAKQVVVWCDGRKPEAYQWFLEQIQVWGARLHRISAVENDQNMAFIQALRHFATFAYGLHLAEENVQLEQLLALSSPIYRLELAMVGRLFAQDPQLYADIIMSSERNLALIKRYYKRFGEAIELLEQGDKQAFIDSFRKVEHWFGDYAQRFQSESRVLLRQANDNRQ test_MD_idx000670 test +nad+ CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MKKNTLLKVGLCVGLLGTIQFVSTISSVQASQKVEKTVIKNETGTISISQLNKNVWVHTELGSFNGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFQKRVTDVIITHAHAERIGGIKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQTVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYNILVGGCLVKSTSAKDLGNVADAYVNEWSTSIENVLKRYRNINAVVPGHGEVGDKGLLLHTLDLLK test_MD_idx001900 test +nadph CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)Cc3cccs3)[C@H]2SC1 MRDTRFPCLCGIAASTLLFATTPAIAGEAPADRLKALVDAAVQPVMKANDIPGLAVAISLKGEPHYFSYGLASKEDGRRVTPETLFEIGSVSKTFTATLAGYALTQDKMRLDDRASQHWPALQGSRFDGISLLDLATYTAGGLPLQFPDSVQKDQAQIRDYYRQWQPTYAPGSQRLYSNPSIGLFGYLAARSLGQPFERLMEQQVFPALGLEQTHLDVPEAALAQYAQGYGKDDRPLRVGPGPLDAEGYGVKTSAADLLRFVDANLHPERLDRPWAQALDATHRGYYKVGDMTQGLGWEAYDWPISLKRLQAGNSTPMALQPHRIARLPAPQALEGQRLLNKTGSTNGFGAYVAFVPGRDLGLVILANRNYPNAERVKIAYAILSGLEQQGKVPLKR test_WT_idx003643 test +methanol OC1OC[C@@H](O)[C@@H](O)[C@H]1O MTIKANYDSAKQAYEKWGIDVEEALRQLEQVPISIHCWQGDDIEGFEVNKGELSGGIDVTGNYPGKAQTPEELRRDLEKALSLIPGKHRVNLHAIYAETNREAVERDELKPQHFENWVKWAKNLGLGLDFNPTLFSHEKAADGLTLSHPDPDIREFWIRHCIACRRIGEYFGKELGTPCLTNIWIPDGYKDIPSDRLTPRKRLKESLDRIFSEEISEQHNLDSIESKLFGLGSESYVVGSHEFYLAYALTNHKLCLLDTGHFHPTETVSNKISSMLLYTDKLALHVSRPVRWDSDHVVVLDDELREIALEIVRNHALEKVAIGLDFFDASINRVAAWTIGTRNMIKALLYALLLPNGYLKQLQEEGRYTERLALMEEFKTYPFGAIWDSYCEQMGVPVKEAWLYDIKEYEQQVLLKRKASSPIV test_WT_idx013570 test +atp N[C@@H](CCC(=O)O)C(=O)O MFENITAAPADPILGLADLFRADERPGKINLGQGVYKDETGKTPVLTSVKKAEQYLLENETTKNYLGIDGIPEFGRCTQELLFGKGSALINDKRARTAQTPGGTGALRVAADFLAKNTSVKRVWVSNPSWPNHKSVFNSAGLEVREYAYYDAENHTLDFDALINSLNEAQAGDVVLFHGCCHNPTGIDPTLEQWQTLAQLSVEKGWLPLFDFAQQGFARGLEEDAEGLRAFAAMHKELIVASSYSKNFGLYNERVGACTLVAADSETVDRAFSQMKAAIYANYSNPPAHGASVVATILSNDALRAIWEQELTDMRQRIQRMRQLFVNTLQEKGANRDFSFIIKQNGMFSFSGLTKEQVLRLREEFGVYAVASGRVNVAGMTPDNMAPLCEAIVAVL test_MD_idx005826 test +beta-carotene CC(C)C[C@H](N=C(O)C[C@H](N)C(=O)O)C(=O)O MNDSQTMLILLCNVNIYAPNPLGIKDVLIAGNKIAAIYDHGQGEITIPKQWPVKVINFDGAILTPGFIDSHAHITGGGGEAGFATQVPPVGLTEFTHAGVTTVVGLLGTDDTTRSTENLLSRVYGLREEGLSAYCWTGGYHFPLTTITGSAKSDIAFLEPVIGIGEFAISDHRSSQPTFEEVIRLASETHVAGLITGKAGVIHFHLGDGERRLELIERAIRETELPARVFNPTHVNRNKPLFEDSCKLLSKGCHIDLTAFPAGTAQPGWEACDAIEMAVERQLPLEQITLSSDGGGCLPCFDPQGELQHMDFGRASTLGETLVATLNKGLSLETVLPMLTSNVANILRFKNKGQIAVGFDADLLVMNEKYEITDVMAQGVWHKQNNQTMIKGTFE test_WT_idx011531 test +d-glucose 1-phosphate OC1OC[C@@H](O)[C@@H](O)[C@H]1O MLPRVARLNTHLVSLALLGFQITYGAITYQHPDDLPSDVDYDFIVAGGGTAGLVVASRLSENPDWNILVIEAGPSNKDAPETRVPGLAGSLPASRTDWNYTTIPQDALGGRSLNYSRAKVLGGCSSHNSMVYTRGSKDDWNHWADITGDQGLSWDSILPVMKKAEKFSKDFSNQSVDGHIDPSMHGHDGLLSVVSSYTNVSFNDLLLETTKELSDEFPFKLDLNDGNPHGLAWTQYTIDHRAERSSSATSYLESTRDNVHVLVNSRVTRIFSAGNGTDFRSVEFAVDANSPKKVLTAKKEVILSAGVIASPQVLMNSGIGGREELQAIGVDTLIDNPSVGKNLSDQAATLLMFDTTLPNTDYDVAAALTEWEDSRSGPMAYGARLNHLTWVRLLDDKLNGSDPSSGKNSPHIEFQFMQISHQLPPADAPNQVKLPDPDSIGAVLLLAVVNLYSVSHGSIILNDNDPFANPMIDLNMFGDQKDIAILREGVRSARRMFSSQAFKDVVNGTVYPPADVTSDEDLDAFLRTSAISYWHGVGTLSMSPQNASWGVVDPDFRVKGTSGLRVVDASVIPYAPAGHTQVPVYTFAEHASVLIAKSYA test_WT_idx006305 test +1-hexanol O=C(O)C(=O)Cc1c[nH]c2ccccc12 MYDHFNSPSIDILYDYGPFLKKCEMTGGIGSYSAGTPTPRVAIVGAGISGLVAATELLRAGVKDVVLYESRDRIGGRVWSQVFDQTRPRYIAEMGAMKFPPSATGLFHYLKKFGISTSTTFPDPGVVDTELHYRGKRYHWPAGKKPPELFRRVYEGWQSLLSEGYLLEGGSLVAPLDITAMLKSGRLEEAAIAWQGWLNVFRDCSFYNAIVCIFTGRHPPGGDRWARPEDFELFGSLGIGSGGFLPVFQAGFTEILRMVINGYQSDQRLIPDGISSLAARLADQSFDGKALRDRVCFSRVGRISREAEKIIIQTEAGEQRVFDRVIVTSSNRAMQMIHCLTDSESFLSRDVARAVRETHLTGSSKLFILTRTKFWIKNKLPTTIQSDGLVRGVYCLDYQPDEPEGHGVVLLSYTWEDDAQKMLAMPDKKTRCQVLVDDLAAIHPTFASYLLPVDGDYERYVLHHDWLTDPHSAGAFKLNYPGEDVYSQRLFFQPMTANSPNKDTGLYLAGCSCSFAGGWIEGAVQTALNSACAVLRSTGGQLSKGNPLDCINASYRY test_MD_idx000508 test +nadph Oc1nc(O)c2nc[nH]c2n1 MPAITVKPLTPPAGSAIDFGAVITDVDLEHLTDGDFSTIRSALYTHLVVVLKNQHQLTPKAQYELTRRFDPSATQYGHGKTLDAKRSILHPDLKTIPHQPAVQVIGHGFIDSYEGLENITLKHPHHRTFHRDPIPQEDDYDSTRFYRWHIDAALYGLNPPIVTTLLAVKVPGGRRQTVRYDDGSGETMDVPLGTTAFASGERMFELLSEEDKEFALSSRVEYAPHPYIWMSPARSLPTGLGLHSDDLELPLSELPPIDESAIQILPMVWKNPATGKPALQIHPSAVRKIHCGDGTVIDDLKKVREIAYKLQRPAISPQYVYAHDWEEGDLVLFHNRGVLHSVVGAFGEGEVRLFRQCNLAAGEGVVPYRE test_MD_idx003621 test +pyruvate OC[C@H]1O[C@@](CO)(OC[C@@]2(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O MISPLLKTLPLLAAVYAAELDLPNLSALNKRQDNSSASTECSLDQTVAPGNLTLCGNATLFTTFRPKARFIAPEGWMNDPMGLYQRADGSIHAGYQSHPKHIQWGNISQGAAYSSDFTSWTDFNGSEGYKTIWPSQIYDIRGVFDGSIIKEGIDGYPTILYTSTSFGPLGATLNEAEGTETQSLAYTTDDGASWIKLGYGAGQNPVIYEWPETNLTGFRDPYVFQSPRLEALLANTTSITNATGDHFATISGGVHGDGARLFLYRQHTTGEFIKWTYLGPLVTTGYKESYGEWSGNYGINFETAGVTRLNPAGAAWDNGSDTTAVDFVTFGTEQGRADHQNHWPLWAAVDYEVRDNGSIEAVIAYSGVQDWGRSYAYASFPVEGYRQVSVGWIYEDDDNVILAKQFGYQGAFTLFRDLFVKVVENVSPSTPGLFEQASWSTKNSTDGMSVTVTTLGQRVVPETLAAYKGNSTVSTLAPVMLNESAAAYTPFSSQPTDRFYALTGSFEFGLNTTAKAGFRVLASEEEYTDIWFDPASENLTVVRTASSLIKSFGNDTELAKVKLYEIVGAESKTLNLTVFVDGSVIEIYANDEVALSTRAYPWLANSTGAGLLADGTTAGDVVGVSGLELWDGLVDAWPARPANTSQGLVWDGPTAAMYGLFAGY test_WT_idx011243 test +1-hexanol Cc1ccc(C=O)cc1 MSASIPDIKLSSGHLMPSIGFGCWKLANATAGEQVYQAIKAGYRLFDGAEDYGNEKEVGDGVKRAIDEGLVKREEIFLTSKLWNNYHDPKNVETALNKTLADLKVDYVDLFLIHFPIAFKFVPIEEKYPPGFYCGDGNNFVYEDVPILETWKALEKLVAAGKIKSIGVSNFPGALLLDLLRGATIKPAVLQVEHHPYLQQPKLIEFAQKAGVTITAYSSFGPQSFVEMNQGRALNTPTLFAHDTIKAIAAKYNKTPAEVLLRWAAQRGIAVIPKSNLPERLVQNRSFNTFDLTKEDFEEIAKLDIGLRFNDPWDWDNIPIFV test_WT_idx000508 test +s-adenosyl-l-methionine O=C(CO)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MPSTGSTPILAHDVKSPHRGSLALDGGKTGYRVTVHREDRYEIIIGRGTLARLGELLRPVMAANEADSAVIITDNHVGPLYAELVTKRISATGAPVQCIVIPAGEPSKSIAQAHRLWDELRSRSVRRRTFLVALGGGVLCDLVGFVATTYLRGIPYVNVATSLMGQVDGAIGGKVGVDHSTGKNLIGGFYHPDLVVIDPSCLATLPLAEVINGLAEAVKVALIGTPGLFEQLERLPMSTAWPLDQAAPERLIEGLGPIIPAAIGKKLELLAPDPFEQDLRRLLNLGHSVGHGLEAATHFVRYRHGEAVAIGTATVTAISTGLGLTSVDTLRRILRLLQKLRLPVTVPDDLREVVWQHLETARLVRNGRLLLVMPTAIDHSVIIDDITRGQYDAACQLVAQEAPACG test_WT_idx013125 test +d-serine O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O MKVASLLSLALPGAALAATDPFQSRCNEFQNKIDIANVTVRSVAYVAAGQNISQAEVASVCKASVQASVDLCRVTMNISTSDRSHLWAEAWLPRNYTGRFVSTGNGGLAGCVQETDLNFAANFGFATVGTNGGHDGDTAKYFLNNSEVLADFAYRSVHEGTVVGKQLTQLFYDEGYNYSYYLGCSTGGRQGYQQVQRFPDDYDGVIAGSAAMNFINLISWGAFLWKATGLADDPDFISANLWSVIHQEIVRQCDLVDGALDGIIEDPDFCAPVIERLICDGTTNGTSCITGAQAAKVNRALSDFYGPDGTVYYPRLNYGGEADSASLYFTGSMYSRTEEWYKYVVYNDTNWNSSQWTLESAKLALEQNPFNIQAFDPNITAFRDRGGKLLSYHGTQDPIISSTDSKLYYRRVANALNAAPSELDEFYRFFQISGMGHCGDGTGASYIGQGYGTYTSKAPQVNLLRTMVDWVENGKAPEYMPGNKLNANGSIEYMRKHCRYPKHNIHTGPGNYTDPNSWTCV test_WT_idx010528 test +nad+ N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MPNYKLLYFNMRGRAEIIRYIFAYLDIKYEDHRIEQADWPKIKPTLPFGKIPVLEVEGLTLHQSLAIARYLTKNTDLAGKTELEQCQVDAVVDTLDDFMSLFPWAEENQDLKERTFNDLLTRQAPHLLKDLDTYLGDKEWFIGNYVTWADFYWDIYSTTLLVLKPDLLGIYPRLVSLRNKVQAIPAISAWILKRPQTKL test_MD_idx001184 test +bis-4-nitrophenyl phosphate O=C(O)C(=O)C[C@H](O)[C@H](O)COP(=O)(O)O MKNWKTSAESILTTGPVVPVIVVKKLEHAVPMAKALVAGGVRVLEVTLRTECAVDAIRAIAKEVPEAIVGAGTVLNPQQLAEVTEAGAQFAISPGLTEPLLKAATEGTIPLIPGISTVSELMLGMDYGLKEFKFFPAEANGGVKALQAIAGPFSQVRFCPTGGISPANYRDYLALKSVLCIGGDWLVPADALEAGDYDRITKLAREAVEGAKL test_MD_idx008014 test +3'-hydroxyacetophenone CCCCCC(=N)O MGIKLPTLEDLREISKQFNLDLEDEELKSFLQLLKLQLESYERLDSLPDYTPRVKYQRTLGRPPMKEENPYGALVWITSIKGKEEGKLKGKRICIKDNVMIAGIPMLNGSKMLEGFVPHMDATVVSRILDEAGEIVAKTTCEDLCFSGGSHTSYPWPVLNPRNPEYMAGGSSSGSAVAVASGYCDMAVGGDQGGSIRIPSSWVGIYGLKPTHGLVPYTGAFSIEPTLDHLGPMANTVKDVALLLEVIAGRDELDSRQPDSLPPPPVKPYSKLIDGDVKDMKVGIVKEGFNWSNSEKDVDELVLDSAKKLEDYGIKVEDTSIPLHRMGLDIWTPIAIEGATATMILGSGVGWGRKGLFETQIADFFGNSLKSRARDLPNTVKGVLMLGYLMIKMYNNRYYAKARNLSIVLKEAYDSALRKYDALIMPTTPMKAMRYKSEPGFDEYFIMALGMINNTAPFDVTGHPAMNIPVGYSNGLPVGLMIIGRHFEEDKVLKLANVFERIKK test_WT_idx011725 test +pyruvate OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MYEPKPEHRFTFGLWTVGNVGRDPFGDAVRERLDPVYVVHKLAELGAYGVNLHDEDLIPRGTPPQERDQIVRRFKKALDETGLKVPMVTANLFSDPAFKDGAFTSPDPWVRAYALRKSLETMDLGAELGAEIYVVWPGREGAEVEATGKARKVWDWVREALNLMAAYAEDQGYGYRFALEPKPNEPRGDIYFATVGSMLAFIHTLDRPERFGLNPEFAHETMAGLNFVHAVAQALDAGKLFHIDLNDQRMSRFDQDLRFGSENLKAAFFLVDLLESSGYQGPRHFDAHALRTEDEEGVWAFARGCMRTYLILKERAEAFREDPEVKELLAAYYQEDPAALALLGPYSREKAEALKRAELPLEAKRRRGYALGRLDQLAVEYLLGVRG test_MD_idx008815 test +d-glyceraldehyde 3-phosphate O=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O MIIQTPSRIHMGLIDLNGSIGRVDGGIGLALEEPNIKIEGKESDDISIEFDKKLIEKYGEDYIKSVRDRVYNTAIKVLDVIGGEGVDLKILSLFPAHSGLGSGTQLSLAVGKLISKIYNKEMNAYNIAKITGRGGTSGIGIGAFEYGGFLIDGGHSFGKGKDKEDFRPSSASKGVKPAPIIFRHDFDWETILIIPKGEHVYGKKEVDIFKKYCPVPLNEVEKICHLVLMKMMPAVVEKNLDDFGEVINKLQYLGFKKVELSLQSDIVKDLINELHKDVYAGLSSFGPTIYAFGDKKLIVEKANDIFDKYGVYGEIIITKANNVGHKIW test_WT_idx008993 test +cu2+ CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MDTTVPTFSLAELQQGLHQDEFRRCLRDKGLFYLTDCGLTDTELKSAKDLVIDFFEHGSEAEKRAVTSPVPTMRRGFTGLESESTAQITNTGSYSDYSMCYSMGTADNLFPSGDFERIWTQYFDRQYTASRAVAREVLRATGTEPDGGVEAFLDCEPLLRFRYFPQVPEHRSAEEQPLRMAPHYDLSMVTLIQQTPCANGFVSLQAEVGGAFTDLPYRPDAVLVFCGAIATLVTGGQVKAPRHHVAAPRRDQIAGSSRTSMVFFLRPNADFTFSVPLARECGFDVSLDGETATFQDWIGGNYVNMRRTSKA test_MD_idx003823 test +nadph N[C@@H](CCC(=O)O)C(=O)O MDSYVIQTDVDDSLSSVLDVHVNIGGRNSVQGRKKGRKARWDVRPSDMSNKTFNPIRAIVDNMKVQPNPNKTVISLSIGDPTVFGNLPTDPEVTQAMKDALDSGKYNGYAPSIGYLSSREEVASYYHCHEAPLEAKDVILTSGCSQAIELCLAVLANPGQNILIPRPGFSLYRTLAESMGIEVKLYNLLPEKSWEIDLKQLESLIDEKTACLVVNNPSNPCGSVFSKRHLQKILAVAERQCVPILADEIYGDMVFSDCKYEPLANLSTNVPILSCGGLAKRWLVPGWRLGWILIHDRRDIFGNEIRDGLVKLSQKILGPCTIVQGALKSILQRTPQEFYHDTLSFLKSNADLCYGALAAIPGLQPVRPSGAMYLMVGIEMEHFPEFENDVEFTERLIAEQAVHCLPATCFEYPNFFRVVITVPEVMMLEACSRIQEFCEQHYHCAEGSQEECDK test_MD_idx001306 test +galangin Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O MIGIIGAMEEEVTILKNKLTQLSEISVAHVKFYTGILKDREVVITQSGIGKVNAAISTTLLINKFKPDVIINTGSAGALDESLNVGDVLISDDVKYHDADATAFGYEYGQIPQMPVAFQSSKPLIEKVSQVVQQQQLTAKVGLIVSGDSFIGSVEQRQKIKKAFPNAMAVEMEATAIAQTCYQFNVPFVVVRAVSDLANGEAEMSFEAFLEKAAVSSSQTVEALVSQL test_WT_idx011438 test +l-erythrulose CCC(=O)C(=O)O MATLKDQLIYNLLKEEQTPQNKITVVGVGAVGMACAISILMKDLADELALVDVIEDKLKGEMMDLQHGSLFLRTPKIVSGKDYNVTANSKLVIITAGARQQEGESRLNLVQRNVNIFKFIIPNVVKYSPNCKLLIVSNPVDILTYVAWKISGFPKNRVIGSGCNLDSARFRYLMGERLGVHPLSCHGWVLGEHGDSSVPVWSGMNVAGVSLKTLHPDLGTDKDKEQWKEVHKQVVESAYEVIKLKGYTSWAIGLSVADLAESIMKNLRRVHPVSTMIKGLYGIKDDVFLSVPCILGQNGISDLVKVTLTSEEEARLKKSADTLWGIQKELQF test_WT_idx000628 test +n(omega)-(l-arginino)succinate O=P(O)(O)OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O MTHAGMKASLPNRVMLNAYPDSIDGDLAGTVRMLQRPEFTDAFGLFYVLPSIFNSDLDRGFSIIDYDLNSDLASAEDLAALDELGIMLKFDMVLNHLSVGSPQFQDLLKHGDDSAFRDFFIDWNEFWEGEGELHADGHVVPSPEHLDRLFMRKPGLPILQVRFPDGSDRFYWNTFYQRVETIDGERSYLGQMDLNAESPRVWTFYRETFEKLARYGAKIVRLDAFAYLHKAVGDTNFFNTPGTWDHLDRLRTISEENGLVLLPEIHGEYGTKIHEELSDRDYPVYDFFFPGLVIDAIDSASNTHLLRWIDEIIERDIATVNMLGCHDGIPVIDLKGGPTGQGLLPDATIEAMISRLLERGGRVKNLYGADGTKVSYYQVNATFFSALGESDARLRLARAIQLFVPGTPQVWYLDLFAGANDVEAADRAGADGHKEINRTNLSAADVEAGLARPIVLDQLEMIRLRNASPAFDGRFEVVPTDDTRLQLRWQNGSTVALLDADLATERFTITHEHDGHTEILGYD test_WT_idx008799 test +valeraldehyde Nc1ncnc2c1ncn2[C@@H]1O[C@H](CCC(=O)c2cccc(C(=O)[O-])c2)[C@@H](O)[C@H]1O MRIIKPFAILTPQTIIQDKAVAFDKKIEAIDTVENLIKKYPNAAVEHDENSLLLPGFANPHLHLEFSANKATLQYGDFIPWLYSVIRHREDLLPLCDGACLEQTLSSIIQTGTTAIGAISSYGEDLQACIDSALKVVYFNEVIGSNAATADVMYASFLERFHQSKKHENERFKAAVAIHSPYSVHYILAKRALDIAKKYGSLVSVHFMESRAEREWLDKGSGEFAKFFKEFLNQTRPVNDTKSFLELFKELHTLFVHMVWANEEEIQTIASYNAHIIHCPISNRLLGNGVLDLEKIKSIPYAIATDGLSSNYSLNMYEELKAALFVHPNKEATTFAKELIIRATKAGYDALGFEGGEIAVGKDADMQLIDLPEGLTNVEDLYLHVILHTTKPKKVYIQGEEHVRE test_WT_idx012243 test +2'-deoxyinosine Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MQLTKGLEVEIYTGKKTGEIVGLSDRIVRDLSGFVREPDSRNVEYTTPPLNSYDRLLCGILQPRRQLRHYLSQLGEDYTLIPGSCLALGGTDTFYRSDPQNPYHTYIEQTYSTQVVTASIHINIGIPDVEELIRACRLVRMEAPLYLALSASSPFLNGQVTGYHSSRWQMFPKTPQEVPLFTSHGHFVQWTEEQLTLGTMQNVRHLWSAVRPNGDNRPHNLNRLELRICDLVTNPLSLLAIVALLEARLQQMLADPTLDPLQQSQLTPSELLALADQNEISAAVSSLDSTLHHWRDGRAIAAREWIEELYQSVQLEAKYQGFACFLPPLRKILREGNQAQQWLTQYEQGKTPQTIVQEAILQTEMEEAILAQDLCLPLSKARDEILSLV test_WT_idx014082 test +alpha-d-glucose 1-phosphate OC1OC[C@H](O)[C@H](O)[C@H]1O MLSRVAKLNSRLVSLALLGSQIAFGAITYQHPDDLPSGVDYDFIVAGGGTAGLVVASRLSENSKWNVLVIEAGPSNKDTPETRIPGLADNLPGTRTDWNYTTIPQDALGGRSLNYSRAKVLGGCSTHNGMVYTRGPRDDWNYWAEITDNQALKWDNVLPIMKNTEKFSQDFLDQSMEGHIDPSVHGFDGMLSVVASYTNVSFNNLLLETTRELSDEFPFKLDLNDGKPHGLAWTQYTIDQGAERSSSATSYLESTGDNVHVLVNTHVTRIVSAGNETDFRSVEFAVDANSPKKVLTAKKELILSAGVIASPQILMNSGIGGREELQAIGVDTLIDNPSVGRNLSDQASTLLMFDTTLPNTDYDVAAALTEWDNSRSGPMAYAARLNHLTWVRLPDDKLSGSDPSSGHDSPHIEFQFRQISHQLPPADVPNQVQLPDPDSIGVVLQFSVVNLYSISLGSVTLNNNDPFADPIIDLNMFGDQKDIAILREGVRSARRMFSSQAFKNVVHETVYPPAGVTSDEDLDAFLRTSAVSYLHGVGTLSMSPHSASWGVVNPDFRVKGTTGLRVVDASVIPRAPAGHTQIPVYTFAEHASALIADSYN test_WT_idx006324 test +3-chloro-d-alanine Cc1cc(=O)oc2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)ccc12 MFPSRRKAAQLPWEDGRSGLLSGGLPRKCSVFHLFVACLSLGFFSLLWLQLSCSGDVARAVRGQGQETSGPPRACPPEPPPEHWEEDASWGPHRLAVLVPFRERFEELLVFVPHMRRFLSRKKIRHHIYVLNQVDHFRFNRAALINVGFLESSNSTDYIAMHDVDLLPLNEELDYGFPEAGPFHVASPELHPLYHYKTYVGGILLLSKQHYRLCNGMSNRFWGWGREDDEFYRRIKGAGLQLFRPSGITTGYKTFRHLHDPAWRKRDQKRIAAQKQEQFKVDREGGLNTVKYHVASRTALSVGGAPCTVLNIMLDCDKTATPWCTFS test_WT_idx008642 test +udp-n-acetylmuramoyl-l-alanyl-d-glutamyl-l-lysyl-d-alanyl-d-alanine O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O MWESKFVKEGLTFDDVLLVPAKSDVLPREVSVKTVLSESLQLNIPLISAGMDTVTEADMAIAMARQGGLGIIHKNMSIEQQAEQVDKVKRSESGVISDPFFLTPEHQVYDAEHLMGKYRISGVPVVNNLDERKLVGIITNRDMRFIQDYSIKISDVMTKEQLITAPVGTTLSEAEKILQKYKIEKLPLVDNNGVLQGLITIKDIEKVIEFPNSAKDKQGRLLVGAAVGVTADAMTRIDALVKASVDAIVLDTAHGHSQGVIDKVKEVRAKYPSLNIIAGNVATAEATKALIEAGANVVKVGIGPGSICTTRVVAGVGVPQLTAVYDCATEARKHGIPVIADGGIKYSGDMVKALAAGAHVVMLGSMFAGVAESPGETEIYQGRQFKVYRGMGSVGAMEKGSKDRYFQEGNKKLVPEGIEGRVPYKGPLADTVHQLVGGLRAGMGYCGAQDLEFLRENAQFIRMSGAGLLESHPHHVQITKEAPNYSL test_WT_idx005115 test +pyridoxal COc1ccc2c(c1OC)C(O)O[C@@H]2[C@H]1c2c(cc3c(c2OC)OCO3)CCN1C MHGQKNISERYQKFKEMEGTGKIVCVTGGAGYLASWLIMRLLERGYSVRTTVRSDPKFREDVSHLKALPEATEKLQIFEADLENPESFDDAINGCVGVFLVAQGMNFAEEYTLEKIIKTCVEGTLRILQSCLKSKTVKKVVYTSSADAAMMISNLKAVKEIDETIWSEVDNFISKPEQVIPGLPSYVVSKVLTERACLKFSEEHGLDVVTILPPLVVGPFITPHPPPSVSIALSIISGDVSMMLGVRLENAVHIDDVALAHIFVFECEKAKGRHICSSVDFPMHDLPKFISENYPEFNVPTDLLKDIEEQEPVHLSSDKLLSMGFQFKYDFAEIFGDAIRCAKEKGFL test_WT_idx005781 test +piperacillin O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1 MEACPHIRYAFQNDKLLLQQASVGRLTLVNKTTILLRPMKTTTVDLGLYARPPEGHGLMLWGSTSRPVTSHVGIIDPGYTGELRLILQNQRRYNSTLRPSELKIHLAAFRYATPQMEEDKGPINHPQYPGDVGLDVSLPKDLALFPHQTVSVTLTVPPPSIPHHRPTIFGRSGLAMQGILVKPCRWRRGGVDVSLTNFSDQTVFLNKYRRFCQLVYLHKHHLTSFYSPHSDAGVLGPRSLFRWASCTFEEVPSLAMGDSGLSEALEGAQGRGFGSSGQ test_MD_idx007678 test +nerol O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O MLKIKRVPTVVSNYQKDDGAEDPVGCGRNCLGACCLNGARLPLYACKNLVKSGEKLVISHEAIEPPVAFLESLVLGEWEDRFQRGLFRYDVTACETKVIPGKYGFVAQLNEGRHLKKRPTEFRVDKVLQSFDGSKFNFTKVGQEELLFQFEAGEDAQVQFFPCMPIDPENSPSVVAINVSPIEYGHVLLIPRVLDCLPQRIDHKSLLLAVHMAAEAANPYFRLGYNSLGAFATINHLHFQAYYLAMPFPLEKAPTKKITTTVSGVKISELLSYPVRSLLFEGGSSMQELSDTVSDCCVCLQNNNIPFNILISDCGRQIFLMPQCYAEKQALGEVSPEVLETQVNPAVWEISGHMVLKRKEDYEGASEDNAWRLLAEASLSEERFKEVTALAFEAIGCSNQEEDLEGTIVHQQNSSGNVNQKSNRTHGGPITNGTAAECLVLQ test_WT_idx010153 test +cinnamaldehyde N#CCCCC#N MPKSVVAALQIGALPEGKAATLEQILSYEAAIIEAGAQLVVMPEALLGGYPKGEGFGTQLGYRLPEGREAFARYFANAIEVPGVETDALAALSARTGANLVLGVIERSGSTLYCTALYFDPQQGLSGKHRKLMPTGTERLIWGKGDGSTLPVLDTQVGRVGAVICWENMMPLLRTAMYAQGIEVWCAPTVDEREMWQVSMRHIAHEGRCFVVSACQVQASPEELGLEIANWPAQRPLIAGGSVIVGPMGDVLAGPLVGRAGLISAQIDTADLVRARYDYDVVGHYARPDVFELTVDQRPRPGVRFT test_WT_idx012277 test +fumarate C=Cc1c2[nH]c(c1C)Cc1[nH]c(c(CCC(=O)O)c1C)Cc1[nH]c(c(C)c1CCC(=O)O)Cc1[nH]c(c(C)c1C=C)C2 MHHMPRTTGMNVAVVGGGIAGLAVAHHLRSRGTDAVLLESSARLGGAVGTHALAGYLVEQGPNSFLDREPATRALAAALNLEGRIRAADPAAKRRYVYTRGRLRSVPASPPAFLASDILPLGARLRVAGELFSRRAPEGVDESLAAFGRRHLGHRATQVLLDAVQTGIYAGDVEQLSVAATFPMLVKMEREHRSLILGAIRAQKAQRQAALPAGTAPKLSGALSTFDGGLQVLIDALAASLGDAAHVGARVEGLAREDGGWRLIIEEHGRRAELSVAQVVLAAPAHATAKLLRPLDDALAALVAGIAYAPIAVVHLGFDAGTLPAPDGFGFLVPAEEQRRMLGAIHASTTFPFRAEGGRVLYSCMVGGARQPGLVEQDEDALAALAREELKALAGVTARPSFTRVFRWPLGIPQYNLGHLERVAAIDAALQRLPGLHLIGNAYKGVGLNDCIRNAAQLADALVAGNTSHAP test_MD_idx004270 test +atp Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)nc1O MSCINLPTVLPGSPSKTRGQIQVILGPIFSGKSTELMRRVRRFQIAQYKCLVIKYAKDTRYSSSFCTHDRNTMEALPACLLRDVAQEALGVAVIGIDEGQFFPDIVEFCEAMANAGKTVIVAALDGTFQRKPFGAILNLVPLAESVVKLTAVCMECFREAAYTKRLGTEKEVEVIGGADKYHSVCRLCYFKKASGQPAGPDNKENCPVPGKPGEAVAARKLFAPQQILQCSPAN test_MD_idx006027 test +guaiacol OC[C@@H]1OC=C(O)[C@H](O)[C@H]1O MPYLKRVLLLLVTGLFMSLFAVTATASAQTGGSFFDPFNGYNSGFWQKADGYSNGNMFNCTWRANNVSMTSLGEMRLALTSPAYNKFDCGENRSVQTYGYGLYEVRMKPAKNTGIVSSFFTYTGPTDGTPWDEIDIEFLGKDTTKVQFNYYTNGAGNHEKIVDLGFDAANAYHTYAFDWQPNSIKWYVDGQLKHTATNQIPTTPGKIMMNLWNGTGVDEWLGSYNGVNPLYAHYDWVRYTKK test_WT_idx011378 test +3-phospho-d-glycerate COc1ccc(CO)cc1 MKSFYTLALCLGALFDGTTAIPPEEQGQMPGKFAAAPPVGSNPIDRKGWTVRCSSQASNFPCGNAIDGSKDTFWQTPYGTTNTPPPHSIVIDMKQTQYVSGLQITPRQDGNTRNWIGRHEVYLSSDGSNWGSPVAFGTYWGDKYPVITNFETKPARYLRFVALSNVNSDNPWIAIADFVVYNALKYSPPKNGVGKWGPTLDFPVIPVAGAVEPVSGKVVIWSAYRYDAFQGTNPRGGFTLTSIWDPKTNVISNRNVTNNKHDMFCPGISMDGEGQIVVTGGNDAKKTTILNPNGEWVPGPDMQIARGYQSSATTSDGRVFTIGGSWSGPRGGKNGEIYDPKARTWTSLPKCLVGPMLTKDKEGVYKADNHAWLFGWKKGSVFQAGPSTAMNWYYTTRGTQGDTKAAGTRRKNGRVDPDSMNGNCVMYDALDGKILTYGGATSYQQAPATANAHVLAIAEPGAIAQTYLVGNNGAGNYARVFHTSVVLPDGNVFITGGQSYSNPFTDTNAQLTPEMYIPTTHEFKTQQPNTIPRTYHSMSLLLPDATVFNGGGGLCGSCSSNHFDAQIYTPQYLLDGNGNFATRPKITAVSATTAKIGSTITVTANSAIKSASLIRYGTATHTVNTDQRRIPLALTGAGTNKYSFKIPNDSGIALPGYWMLFVLNNAGVPSVASTIKVTV test_WT_idx006132 test +dump N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MIKMSVLHRFYLFFLFTKFFHCYKISYVLKNAKLAPNHAIKNINSLNLLSENKKENYYYCGENKVALVTGAGRGIGREIAKMLAKSVSHVICISRTQKSCDSVVDEIKSFGYESSGYAGDVSKKEEISEVINKILTEHKNVDILVNNAGITRDNLFLRMKNDEWEDVLRTNLNSLFYITQPISKRMINNRYGRIINISSIVGLTGNVGQANYSSSKAGVIGFTKSLAKELASRNITVNAIAPGFISSDMTDKISEQIKKNIISNIPAGRMGTPEEVANLACFLSSDKSGYINGRVFVIDGGLSP test_WT_idx004837 test +sucrose 6f-phosphate O=C([O-])/C=C/c1ccccc1 MANGIKKVEHLYRSKLPDIEISDHLPLHSYCFERVAEFADRPCLIDGATDRTYCFSEVELISRKVAAGLAKLGLQQGQVVMLLLPNCIEFAFVFMGASVRGAIVTTANPFYKPGEIAKQAKAAGARIIVTLAAYVEKLADLQSHDVLVITIDDAPKEGCQHISVLTEADETQCPAVKIHPDDVVALPYSSGTTGLPKGVMLTHKGLVSSVAQQVDGENPNLYFHSDDVILCVLPLFHIYSLNSVLLCALRAGAATLIMQKFNLTTCLELIQKYKVTVAPIVPPIVLDITKSPIVSQYDVSSVRIIMSGAAPLGKELEDALRERFPKAIFGQGYGMTEAGPVLAMNLAFAKNPFPVKSGSCGTVVRNAQIKILDTETGESLPHNQAGEICIRGPEIMKGYINDPESTAATIDEEGWLHTGDVEYIDDDEEIFIVDRVKEIIKYKGFQVAPAELEALLVAHPSIADAAVVPQKHEEAGEVPVAFVVKSSEISEQEIKEFVAKQVIFYKKIHRVYFVDAIPKSPSGKILRKDLRSRLAAK test_WT_idx013864 test +nadh C=C(C)CCOP(=O)(O)OP(=O)(O)O MSSSKSIDLKSKFLKVYDTLKSDLINDPAFEFDDDSRQWIQKMLDYNVPGGKLNRGLSVVDSYQLLKGGELSDDEIFLSSALGWCIEWLQAYFLVLDDIMDESHTRRGQPCWFRLPKVGMIAANDGILLRNHVPRILKKHFRGKPYYVDLVDLFNEVEFQTASGQMIDLITTLVGEKDLSKYSLSIHRRIVQYKTAYYSFYLPVACALLMFGEDLDKHVEVKNVLVEMGTYFQVQDDYLDCFGAPEVIGKIGTDIEDFKCSWLVVKALELANEEQKKTLHENYGKKDPASVAKVKEVYHTLNLQAVFEDYEATSYKKLITSIENHPSKAVQAVLKSFLGKIYKRQK test_WT_idx002338 test +succinyl-coa OO MEFLCHTSLKQQQLLCSLCTALLLLLTTTVTSADEGASARNSQCHNYAGGHVYPGEAFRVPVSDHSLHLSKAKISKPSPHWEGTAVINGEFKELKLSDYKGKYLVFFFYPLDFTFVCPTEIIAFSDRVHEFHAINTEVVACSVDSQFTHLAWINTPRKQGGLGEMKIPLLSDLTHQISKDYGVYLEDQGHTLRGLFIIDGKGILRQITMNDLPVGRSVDETLRLVQAFQYTDKHGEVCPAGWKPGSDTIIPDPSGKLKYFDKLN test_WT_idx006460 test +(2e)-2-hydroxypenta-2,4-dienoic acid O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1 MSDEVVLLDFWPSPFGMRVRIALAEKGIKYEYKEEDLRNKSPLLLQMNPVHKKIPVLIHNGKPICESLIAVQYIEEVWNDRNPLLPSDPYQRAQTRFWADYVDKKIYDLGRKIWTSKGEEKEAAKKEFIEALKLLEEQLGDKTYFGGDNLGFVDIALVPFYTWFKAYETFGTLNIESECPKFIAWAKRCLQKESVAKSLPDQQKVYEFIMDLRKKLGIE test_WT_idx009103 test +isobutanol O=Cc1ccc(Br)cc1 MSASIPDIKLSSGHLMPSIGFGCWKLANATAGEQVYQAIKAGYRLFDGAEDYGNEKEVGDGVKRAIDEGLVKREEIFLTSKLWNNYHDPKNVETALNKTLADLKVDYVDLFLIHFPIAFKFVPIEEKYPPGFYCGDGNNFVYEDVPILETWKALEKLVAAGKIKSIGVSNFPGALLLDLLRGATIKPAVLQVEHHPYLQQPKLIEFAQKAGVTITAYSSFGPQSFVEMNQGRALNTPTLFAHDTIKAIAAKYNKTPAEVLLRWAAQRGIAVIPKSNLPERLVQNRSFNTFDLTKEDFEEIAKLDIGLRFNDPWDWDNIPIFV test_WT_idx000510 test +maleate C[C@H](N)C(=O)O MKFDGVRPTRVEVYLDAITHNFREIKKIVGKNVKIMAVIKGDAYGHGASYVAKFLEKEGVDYFGVATTEEALELREKGIKTPILIFGYTPPTQLRQIVKHDLTQTVYDIKYAKELEKESLKQNKRAKVHIKIDTGLGRIGYIDFDLAQKEILEMANMRGLILEGIYSHFAAADEDDRDYCKEQFDKFMNLISSLEKKRLKIPLKHIANAAAILNLNYSHLDMVRPGIILFGAYPSKRVERKVELRETLRFTTRVVHLKDVPAGFFIGYGKSFVTKRKSVIATIPVGYADGLDRRLSNNYKLLLKGKYVPIVGRVCMDQCMIDVTDVEGVEIGDEVVIIGTQNNETVSVESMADKIETIPQEVFSRISRRVPRVYFYDGIKIGEVNYLK test_MD_idx008559 test +imipenem C[C@@](O)(CCOP(=O)(O)OP(=O)(O)O)CC(=O)O MTVYTASVTAPVNIATLKYWGKRDTKLNLPTNSSISVTLSQDDLRTLTSAATAPEFERDTLWLNGEPHSIDNERTQNCLRDLRQLRKEMESKDASLPTLSQWKLHIVSENNFPTAAGLASSAAGFAALVSAIAKLYQLPQSTSEISRIARKGSGAACRSLFGGYVAWEMGKAEDGHDSMAVQIADSSDWPQMKACVLVVSDIKKDVSSTQGMQLTVATSELFKERIEHVVPKRFEVMRKAIVEKDFATFAKETMMDSNSFHATCLDSFPPIFYMNDTSKRIISWCHTINQFYGETIVAYTFDAGPNAVLYYLAENESKLFAFIYKLFGSVPGWDKKFTTEQLEAFNHQFESSNFTARELDLELQKDVARVILTQVGSGPQETNESLIDAKTGLPKE test_MD_idx007862 test +butanoyl-coa O=C=O MQEILDAILSGDAASADYAALALPESYRAVTLHKGEERMFDGLASRDKDPRKSLHLDDVPLPELGPGEALVAVMASSVNYNDVWSSIFEPVSTFGFLERYGRLSPLTARHDLPYHVLGSDLAGVVLRTGAGVNAWKPGDEVVAHCLSVELESPDGHNDTMMDPEQRIWGFETNFGGLAQLALVKTNQLLPKPKHLTWEEAASPGLVNSTAYRQLVSRNGAGLKQGDNVLIWGASGGLGSYATQYALAGGATPICVVSSPRKADICRAMGAEAIIDRSAEGYRFWKDEHHQDPREWKRLGGKIREFTGGEDVDIVFEHPGRETFGASVYVTRKGGTIVTCASTSGYMHQYDNRYLWMSLKRIVGSHFANYREAFEANRLVAKGKIHPTLSKVYALEETGQAALDVHHNKHQGKVGVLCLAPREGLGVTDPELRSKHLTKINAFRNV test_MD_idx004221 test +dopamine O=C1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H]1O MAAPAPRLISVFSSPQELGASLAQLVVQQAACCLADAGARFTLGLSGGSLVSMLARELPAAAAPAGPASLARWTLGFCDERLVPFEHAESTYGLYRTHLLSKLPIFDSQVITINPALPVEEAAEDYAKKLRQAFQGDSIPVFDLLILGVGPDGHTCSLFPDHPLLQEREKIVAPISDSPKPPPQRVTLTLPVLNAARTVIYVATGEGKAAILKRILEDKEENPLPAALVQPSAGKLCWFLDEAAARLLTVPFEKHSTL test_WT_idx002973 test +dump CN(C)CCOP(=O)(O)O MTLIENLNSDKTFLENNQYTDEGVKVYEFIFGENYISSGGLEATKKILSDIELNENSKVLDIGSGLGGGCMYINEKYGAHTHGIDICSNIVNMANERVSGNNKIIFEANDILTKEFPENNFDLIYSRAAILHLSLENKNKLFQKCYKWLKPTGTLLITDYCATEKENWDDEFKEYVKQRKYTLITVEEYADILTACNFKNVVSKDLSDYWNQLLEVEHKYLHENKEEFLKLFSEKKFISLDDGWSRKIKDSKRKMQRWGYFKATKN test_MD_idx004841 test +l-glutamine O[C@@H]1[C@@H](O)[C@@H](O)OC[C@H]1O RHAGSAHTF test_WT_idx004394 test +isocitrate C[C@](O)(C(=O)[O-])[C@H](CC(=O)[O-])C(=O)[O-] MSLHSPGQAFRAALAKENPLQIVGAINANHALLAQRAGYQAIYLSGGGVAAGSLGLPDLGISTLDDVLTDIRRITDVCPLPLLVDADIGFGSSAFNVARTVKSIAKAGAAALHIEDQVGAARCGHRPNKAIVSKEEMVDRIRAAVDARTDPNFVIMARTDALAVEGLEAALDRAQAYVDAGADMLFPEAITELSMYRRFADVAQVPILANITEFGATPLFTTDELRSAHVAMALYPLSAFRAMNRAAEKVYTVLRQEGTQKNVIDIMQTRNELYESINYYQFEEKLDALYRNKKS test_MD_idx002100 test +nad+ O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MIVVLVDPRRPALVPVDAVEFLTGDVQYTEEMPVKVPWSLPSARPAYDGEDAPVLLSSDPEHPVVKARLAAGDRLIAAPEPQPGERLVDAVALMDKLRTSGPWESEQTHDSLRRYLLEETYELFDAVRSGNADELREELGDVLLQVLFHARIAEDAPHHPFSIDDVADALVRKLGNRVPAVLAGESISLDEQLAQWEERKAQEKKVKARASSMDDVPTGQPALALAQKVLARVSQAGLPAELIPASLTSVSVSADTDSENELRTAVLEFMDTVREVEAAVAAGRRGEDVPEELDVAPLGVISEDEWRAYWPGAESSASEAEPEE test_WT_idx003901 test +(3s,6e)-nerolidol CC1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O MKKRIQFFMVSMMLAPMFNAQVKDFVIEPPIKNNLHIYKTFGVFGGKEYSANSVYLVTKKGVVLFDVPWEKAQYQSLMDTIKKRHNLPVIAVFATHSHDDRAGDLSFFNNKGIKTYATSKTNEFLKKDGKATSTEIIKTGKPYRIGGEEFTVDFLGEGHTADNVVVWFPKYNVLDGGCLVKSNSATDLGYIKEANVEQWPITIDKLKAKYSKATLIIPGHDDWKGGGHVEHTLELLNKK test_WT_idx011821 test +4-hydroxy-2-oxopentanoate CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O MATSTETISSLAQPFVHLENPINSPLVKETIRPRNDTTITPPPTQWSYLCHPRVKEVQDEVDGYFLENWKFPSFKAVRTFLDAKFSEVTCLCFPLALDDRIHFACRLLTVLFLIDDVLEHMSFADGEAYNNRLIPISRGDVLPDRTKPEEFILYDLWESMRAHDAELANEVLEPTFVFMRAQTDRARLSIHELGHYLEYREKDVGKALLSALMRFSMGLRLSADELQDMKALEANCAKQLSVVNDIYSYDKEEEASRTGHKEGAFLCSAVKVLAEESKLGIPATKRVLWSMTREWETVHDEIVAEKIASPDGCSEAAKAYMKGLEYQMSGNEQWSKTTRRYN test_MD_idx008343 test +pyridoxal N MSAKQVSKDEEKEALNLFLSTQTIIKEALRKLGYPGDMYELMKEPQRMLTVRIPVKMDNGSVKVFTGYRSQHNDAVGPTKGGVRFHPEVNEEEVKALSIWMTLKCGIANLPYGGGKGGIICDPRTMSFGELERLSRGYVRAISRIVGPTKDIPAPDVYTNSQIMAWMMDEYSRLREFDSPGFITGKPLVLGGSQGRETATAQGVTICIEEAVKKKGIKLQNARIIIQGFGNAGSFLAKFMHDAGAKVIGISDANGGLYNPDGLDIPYLLDKRDSFGMVTNLFTDVITNEELLEKDCDILVPAAISNQITAKNAHNIQASIVVEAANGPTTIDATKILNERGVLLVPDILASAGGVTVSYFEWVQNNQGYYWSEEEVAEKLRSVMVSSFETIYQTAATHKVDMRLAAYMTGIRKSAEASRFRGWV test_MD_idx000706 test +nad+ O=C=O MPFHAEPLKPSDEIDMDLGHSVAAQKFKEIREVLEGNRYWARKVTSEEPEFMAEQVKGQAPNFLWIGCADSRVPEVTIMARKPGDVFVQRNVANQFKPEDDSSQALLNYAIMNVGVTHVMVVGHTGCGGCIAAFDQPLPTEENPGGTPLVRYLEPIIRLKHSLPEGSDVNDLIKENVKMAVKNVVNSPTIQGAWEQARKGEFREVFVHGWLYDLSTGNIVDLNVTQGPHPFVDDRVPRA test_WT_idx004104 test +h2o2 CC(=O)C(=O)[O-] MTKIITSPSKFIQGPDELSRLSAYTERLGKKAFIIADDFVTGLVGKTVEESYAGKETGYQMALFGGECSKPEIERLCEMSKSEEADVVVGIGGGKTLDTAKAVGYYNNIPVIVAPTIASTNAPTSALSVIYKENGEFEEYLMLPLNPTFVIMDTKVIASAPARLLVSGMGDALATYFEARATKRANKTTMAGGRVTEAAIALAKLCYDTQILEGLKAKLAAEKHLVTEAVEKIIEANTYLSGIGFESGGLAAAHAIHNGLTVLEETHHMYHGEKVAFGTLAQLILEDAPKAEIEEVVSFCLSVGLPVTLGDLGVKELNEEKLRKVAELSCAEGETIYNMPFEVTPDLVYAAIVTADSVGRYYKEKWA test_MD_idx003119 test +nadph O=P([O-])([O-])NP(=O)([O-])[O-] MKPYQRQFIEFALNKQVLKFGEFTLKSGRKSPYFFNAGLFNTGRDLALLGRFYAEALVDSGIEFDLLFGPAYKGIPIATTTAVALAEHHDKDLPYCFNRKEAQDHGEGGSLVGSALQGRVMLVDDVITAGTAIRESMEIIQAHGATLAGVLISLDRQERGRGEISAIQEVERDYGCKVISIITLKDLIAYLEEKPDMAEHLAAVRAYREEFGV test_MD_idx001141 test +d-mannitol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFIAGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE test_MD_idx000756 test +1-acenaphthenol CC(O)=N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1O MTFPGDTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILRTQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQQELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRVVAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVGPDTTLTDVAVGDGASVVRTHGSSSSIGDGAAVGPFTYLRPGTALGADGKLGAFVEVKNSTIGTGTKVPHLTYVGDADIGEYSNIGASSVFVNYDGTSKRRTTVGSHVRTGSDTMFVAPVTIGDGAYTGAGTVVREDVPPGALAVSAGPQRNIENWVQRKRPGSPAAQASKRASEMACQQPTQPPDADQTP test_WT_idx010080 test +nadph Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C MKKSVDFIGVGTGPFNLSIAALSHQIEELDCLFFDEHPHFSWHPGMLVPDAHMQTVFLKDLVSAVAPTNPYSFVNYLVKHKKFYRFLTSRLRTVSREEFSDYLRWAAEDMNNLYFSHTVENIDFDKKRRLFLVQTSQGEYFARNICLGTGKQPYLPPAVKHMTQSCFHASEMNLRRPDLSGKRITVVGGGQSGADLFLNALRGEWGEAAEINWVSRRNNFNALDEAAFADEYFTPEYISGFSGLEEDIRHQLLDEQKMTSDGITADSLLTIYRELYHRFEVLRKPRNIRLLPSRSVTTLESSGPGWKLLMEHHLDQGRESLESDVVIFATGYRSALPQILPSLMPLITMHDKNTFKVRDDFTLEWSGPKENNIFVVNASMQTHGIAEPQLSLMAWRSARILNRVMGRDLFDLSMPPALIQWRSGT test_MD_idx003691 test +o-nitrophenyl beta-d-galactopyranoside 6-phosphate O=[N+]([O-])c1ccc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)cc1 MNVASRVVVNADRVKGTINRNIYGHFSEHLGRCIYEGLWVGEDSPIPNTNGIRNDVLEALKQMKIPVLRWPGGCFADEYHWKDGVGPREKRKRMVNTHWGGVIENNHFGTHEFMMLCELLGCEPYISGNVGSGTVQEMSEWVEYITFDGESPMANWRRENGREKPWRIKYWGVGNANWGCGGNMRAEYYADLYRQFQTYLRNYGDNKLHKIACGANTADYHWTEVLMKQAAPFMHGLSLHYYTVPGPWEKKGPATGFTTDEWWVTLKKALFMDRLVTKHSAIMDVYDPDKRIDLIVDEWGTWYDVEPGTNPGFLYQQNSIRDALVAGATLHIFHRHCDRVRMANIAQLVNVLQSVILTEGERMLLTPTYHVFNMFKVHQDAELLDTWESVERTGPEGELPKVSVSASRAADGKIHISLCNLDFETGASVDIELRGLNGGVSATGTTLTSGRIDGHNTFDEPERVKPAPFRDFKLEGGHLNASLPPMSVTVLELTAG test_MD_idx007062 test +l-ribulose O=C(O)[C@@H]1CC(O)=NC(O)=N1 MISKLKPQFMFLPKKHILSYCRKDVLNLFEQKFYYTSKRKESNNMKNESLLRLINYNRYYNKIDSNNYYNGGKILSNDRQYIYSPLCEYKKKINDISSYVSVPFKINIRNLGTSNFVNNKKDVLDNDYIYENIKKEKSKHKKIIFLLFVSLFGLYGFFESYNPEFFLYDIFLKFCLKYIDGEICHDLFLLLGKYNILPYDTSNDSIYACTNIKHLDFINPFGVAAGFDKNGVCIDSILKLGFSFIEIGTITPRGQTGNAKPRIFADVESRSIINSCGFNNMGCDKVTENLILFRKRQEEDKLLSKHIVGVSIGKNKDTVNIVDDLKYCINKIGRYADYIAINVSSPNTPGLRDNQEAGKLKNIILSVKEEIDNLEKNNIMNDESTYNEDNKIVEKKNNFNKNNSHMMKDAKDNFLWFNTTKKKPLVFVKLAPDLNQEQKKEIADVLLETNIDGMIISNTTTQINDIKSFENKKGGVSGAKLKDISTKFICEMYNYTNKQIPIIASGGIFSGLDALEKIEAGASVCQLYSCLVFNGMKSAVQIKRELNHLLYQRGYYNLKEAIGRKHSKS test_MD_idx000695 test +s-adenosyl-l-methionine C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MNEKNIKHSQNFITSKHNIDKIMTNIRLNEHDNIFEIGSGKGHFTLELVQRCNFVTAIEIDHKLCKTTENKLVDHDNFQVLNKDILQFKFPKNQSYKIFGNIPYNISTDIIRKIVFDSIADEIYLIVEYGFAKALLNTKRSLALFLMAEVDISILSMVPREYFHPKPKVNSSLIRLNRKKSRISHKDKQKYNYFVMKWVNKEYKKIFTKNQFNNSLKHAGIDDLNNISFEQFLSLFNSYKLFNK test_MD_idx004866 test +s-adenosyl-l-methionine CC1=CC(=O)c2ccccc2C1=O MVGRRALIVLAHSERTSFNYAMKEAAAAALKKKGWEVVESDLYAMNFNPIISRKDITGKLKDPANFQYPAESVLAYKEGHLSPDIVAEQKKLEAADLVIFQFPLQWFGVPAILKGWFERVFIGEFAYTYAAMYDKGPFWSKKAVLSITTGGSGSMYSLQGIHGDMNVILWPIQSGILHFCGFQVLEPQLTYSIGHTPADARIQILEGWKKRLENIWDETPLYFAPSSLFDLNFQAGFLMKKEVQDEEKNKKFGLSVGHHLGKSIPTDNQIKARK test_MD_idx004758 test +cephalothin N#Cc1ccccn1 MVEYTNTFKVAAVQAQPVWFDAAKTVDKTVSIIAEAARNGCELVAFPEVFIPGYPYHIWVDSPLAGMAKFAVRYHENSLTMDSPHVQRLLDAARDHNIAVVVGISERDGGSLYMTQLVIDADGQLVARRRKLKPTHVERSVSGEGNGSDISVYDMPFARLGALNCWEHFQTLTKYAMYSMHEQVHVASWPGMSLYQPEVPAFGVDAQLTATRMYALEGQTFVVCTTQVVTPEAHEFFCDNDEQRKLIGRGGGFARIIGPDGRDLATPLAEDEEGILYADIDLSAITLAKQAADPVGHYSRPDVLSLNFNQRHTTPVNTAISTIHATHTLVPQSGALDGVRELNGADEQRALPSTHSDETDRATASI test_MD_idx007566 test +1-o-vanilloyl-beta-d-glucose O=Cc1cccc(C=O)c1 MSIKLNSGYEMPLVGFGCWKVDNATCADTVYNAIKVGYRLFDAAMDYGNCKEIGEGINRALDEGLVARDELFITSKLWNSYHDPKNVELALKKVLSDMKLDYIDLFLIHFPIAFKFVPFEEKYPPAFYCGDGDNFHYEDVPLLETWKAMEKLTKGGKAKSIGISNFSAALIYDLLRGAEIKPAVLQIEHHPYLQQPRLIEYVQSQGIAITAYSSFGPQSFLELKHSKALDTPTLFEHKTITSIADKYKKTPAQVLLRWASQRDIAIIPKSNNPDRLLQNLEVNDFNLSKEDFDEISKLDQDLRFNNPWDWDTKNRIPIFA test_WT_idx005189 test +pyridine-3-aldehyde CC(C)NC[C@H](O)c1ccc(O)c(O)c1 MSLIATVGPTGGVKNRLNIVDFVKNEKFFTLYVRSLELLQAKEQHDYSSFFQLAGIHGLPFTEWAKERPSMNLYKAGYCTHGQVLFPTWHRTYLSVLEQILQGAAIEVAKKFTSNQTDWVQAAQDLRQPYWDWGFELMPPDEVIKNEEVNITNYDGKKISVKNPILRYHFHPIDPSFKPYGDFATWRTTVRNPDRNRREDIPGLIKKMRLEEGQIREKTYNMLKFNDAWERFSNHGISDDQHANSLESVHDDIHVMVGYGKIEGHMDHPFFAAFDPIFWLHHTNVDRLLSLWKAINPDVWVTSGRNRDGTMGIAPNAQINSETPLEPFYQSGDKVWTSASLADTARLGYSYPDFDKLVGGTKELIRDAIDDLIDERYGSKPSSGARNTAFDLLADFKGITKEHKEDLKMYDWTIHVAFKKFELKESFSLLFYFASDGGDYDQENCFVGSINAFRGTAPETCANCQDNENLIQEGFIHLNHYLARDLESFEPQDVHKFLKEKGLSYKLYSRGDKPLTSLSVKIEGRPLHLPPGEHRPKYDHTQARVVFDDVAVHVIN test_WT_idx001442 test +(s)-malate CCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCCCCCCCC MKLRRTATYVTSLLAAVTLALTGASAAAAADAQAAGGYVALGDSYSSGVGAGSYDSGSGDCRRTPKAYPALWAAANSPASFDFVACSGAVTSDVLNKQMGPLNSSTSLVSLTIGGNDAGFADVMTTCVLQSEANCIARVNTAKAFVESTLPGRLDSVYSQVRAKAPSANVVVLGYPRFYKLNGTCVAGLTEGERTAINGAADLLNSVISKRAADHGYAYGDIAAAFTGHEICSGDSWLHSVKWTGINDSYHPTAAGQSGGYLPVLNSKA test_WT_idx010488 test +cinnamyl alcohol C[N+](C)(C)[C@@H](Cc1cnc(S(=O)C[C@H](N)C(=O)O)[nH]1)C(=O)O MMLAQQWRDARPKVAGLHLDSGACSRQSFAVIDATTAHARHEAEVGGYVAAEAATPALDAGRAAVASLIGFAASDVVYTSGSNHAIDLLLSSWPGKRTLACLPGEYGPNLSAMAANGFQVRALPVDDDGRVLVDEASHELSAHPVALVHLTALASHRGIAQPAAELVEACHNAGIPVVIDAAQALGHLDCNVGADAVYSSSRKWLAGPRGVGVLAVRPELAERLQPRIPPSDWPIPMSVLEKLELGEHNAAARVGFSVAVGEHLAAGPTAVRERLAEVGRLSRQVLAEVDGWRVVEPVDQPTAITTLESTDGADPASVRSWLIAERGIVTTACELARAPFEMRTPVLRISPHVDVTVDELEQFAAALREAP test_WT_idx013322 test +guanine CC(=O)C(=O)[O-] MTKVETRLEILDVTLRDGEQTRGVSFSTSEKLNIAKFLLQKLNVDRVEIASARVSKGELETVQKIMEWAATEQLTERIEIAGFVDGNKTVDWIKDSGAKVLNLLTKGSLHHLEKQLGKTPKEFFTDVSFVIEYAIKSGLKINVYLEDWSNGFRNSPDYVKSLVEHLSKEHIERIFLPDTLGVLSPEETFQGVDSLIQKYPDIHFEFHGHNDYDLSVANSLQAIRAGVKGLHASINGLGERAGNTPLEALVTTIHDKSNSKTNINEIAITEASRLVEVFSGKRISANRPIVGEDVFTQTAGVHADGDKKGNLYANPILPERFGRKRSYALGKLAGKASISENVKQLGMVLSEVVLQKVLERVIELGDQNKLVTPEDLPFIIADVSGRTGEKVLTIKSCNIHSGIGIRPHAQIELEYQGKIHKEISEGDGGYDAFMNALTKITNRLGISIPKLIDYEVRIPPGGKTDALVETRITWNKSLDLEEDQTFKTMGVHPDQTVAAVHATEKMLNQILQPWQI test_MD_idx005247 test +dimethylallyl diphosphate O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MFPSRRKAAQLPWEDGRSGLLSGGLPRKCSVFHLFVACLSLGFFSLLWLQLSCSGDVARAVRGQGQETSGPPRACPPEPPPEHWEEDASWGPHRLAVLVPFRERFEELLVFVPHMRRFLSRKKIRHHIYVLNQVDHFRFNRAALINVGFLESSNSTDYIAMHDVDLLPLNEELDYGFPEAGPFHVASPELHPLYHYKTYVGGILLLSKQHYRLCNGMSNRFWGHGREDDEFYRRIKGAGLQLFRPSGITTGYKTFRHLHDPAWRKRDQKRIAAQKQEQFKVDREGGLNTVKYHVASRTALSVGGAPCTVLNIMLDCDKTATPWCTFS test_MD_idx005260 test +p-nitrophenyl-alpha-d-glucoside C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12 MLAAMGSLAAALWAVVHPRTLLLGTVAFLLAADFLKRRRPKNYPPGPWRLPFLGNFFLVDFEQSHLEVQLFVKKYGNLFSLELGDISAVLITGLPLIKEALIHMDQNFGNRPVTPMREHIFKKNGLIMSSGQAWKEQRRFTLTALRNFGLGKKSLEERIQEEAQHLTEAIKEENGQPFDPHFKINNAVSNIICSITFGERFEYQDSWFQQLLKLLDEVTYLEASKTCQLYNVFPWIMKFLPGPHQTLFSNWKKLKLFVSHMIDKHRKDWNPAETRDFIDAYLKEMSKHTGNPTSSFHEENLICSTLDLFFAGTETTSTTLRWALLYMALYPEIQEKVQAEIDRVIGQGQQPSTAARESMPYTNAVIHEVQRMGNIIPLNVPREVTVDTTLAGYHLPKGTMILTNLTALHRDPTEWATPDTFNPDHFLENGQFKKREAFMPFSIGKRACLGEQLARTELFIFFTSLMQKFTFRPPNNEKLSLKFRMGITISPVSHRLCAVPQV test_WT_idx006863 test +mg2+ CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MAEPSQAPTPAPAAQPRPLQSPAPAPTPTPAPSPASAPIPTPTPAPAPAPAAAPAGSTGTGGPGVGSGGAGSGGDPARPGLSQQQRASQRKAQVRGLPRAKKLEKLGVFSACKANETCKCNGWKNPKPPTAPRMDLQQPAANLSELCRSCEHPLADHVSHLENVSEDEINRLLGMVVDVENLFMSVHKEEDTDTKQVYFYLFKLLRKCILQMTRPVVEGSLGSPPFEKPNIEQGVLNFVQYKFSHLAPRERQTMFELSKMFLLCLNYWKLETPAQFRQRSQAEDVATYKVNYTRWLCYCHVPQSCDSLPRYETTHVFGRSLLRSIFTVTRRQLLEKFRVEKDKLVPEKRTLILTHFPKFLSMLEEEIYGANSPIWESGFTMPPSEGTQLVPRPASVSAAVVPSTPIFSPSMGGGSNSSLSLDSAGAEPMPGEKRTLPENLTLEDAKRLRVMGDIPMELVNEVMLTITDPAAMLGPETSLLSANAARDETARLEERRGIIEFHVIGNSLTPKANRRVLLWLVGLQNVFSHQLPRMPKEYIARLVFDPKHKTLALIKDGRVIGGICFRMFPTQGFTEIVFCAVTSNEQVKGYGTHLMNHLKEYHIKHNILYFLTYADEYAIGYFKKQGFSKDIKVPKSRYLGYIKDYEGATLMECELNPRIPYTELSHIIKKQKEIIKKLIERKQAQIRKVYPGLSCFKEGVRQIPVESVPGIRETGWKPLGKEKGKELKDPDQLYTTLKNLLAQIKSHPSAWPFMEPVKKSEAPDYYEVIRFPIDLKTMTERLRSRYYVTRKLFVADLQRVIANCREYNPPDSEYCRCASALEKFFYFKLKEGGLIDK test_WT_idx008378 test +piperacillin N=C(O)CC[C@H](N)C(=O)O KSFFRSLVAASLVIVSYSADTTSVPFDAESRDQIFQHHARSVISGYTNTLGEKNISVPSSPPGGERVGILGAGIGGLYSALILQSLDVPFEIIEASNRVGGRLFTHKFPNGGKYDYYDVGAMRYPLPKSDDKGNYQPGVMQRVGQLFTYLGMHKQLIPYYFKSNKSPGFQYFNGVRARIGEGSSFDAPALGINSSLIDIGVTKIVNDAVGPFAQALFDDLQKHTTTGWDDMMKNDAYSTRSYFSFKYLPSPSFGLPSEHFSTRVINWLETFDKSTGWYDRGLTETVLEAIAFGEVGDGEVDWRCIDGGSHVLPDTIAAFLHKKGGNAFVMNASVTAIGLENPNKEDSPMVVVAGGQKRKYSHVISTLPLPVLRTVDLKNSKLDIVQSNALRKLQYGPSIKIGILFKEPWWTTGQDKNGEKFDLVGGQSYTDLPIRTVVYPSYGVNTNAPSNTLIASYCWTNDAERMGSLIGTGKKTYEEQLEHLVLSNLAAVHNTDYQYLKDRLVDVHSWDWNHNPLTMGAFAFFGPGDFQDLYTSLNRPAANGKLHFAGEALSVRHAWVVGALDSAWRAVYNYLYVTDPAKLPKFFELWGKNAEWFEQPGDGKEPNSDNSLLEKFVRRTHGTVSV test_WT_idx007593 test +nadph Cc1cnc2ccc3c([nH]c(=N)n3C)c2n1 MALSQSVPFSATELLLASAIFCLVFWVLKGLRPRVPKGLKSPPEPWGWPLLGHVLTLGKNPHLALSRMSQRYGDVLQIRIGSTPVLVLSRLDTIRQALVRQGDDFKGRPDLYTSTLITDGQSLTFSTDSGPVWAARRRLAQNALNTFSIASDPASSSSCYLEEHVSKEAKALISRLQELMAGPGHFDPYNQVVVSVANVIGAMCFGQHFPESSDEMLSLVKNTHEFVETASSGNPLDFFPILRYLPNPALQRFKAFNQRFLWFLQKTVQEHYQDFDKNSVRDITGALFKHSKKGPRASGNLIPQEKIVNLVNDIFGAGFDTVTTAISWSLMYLVTKPEIQRKIQKELDTVIGRERRPRLSDRPQLPYLEAFILETFRHSSFLPFTIPHSTTRDTTLNGFYIPKKCYVFVNQWQVNHDPELWEDPSEFRPERFLTADGTAINKPLSEKMMLFGMGKRRCIGEVLAKWEIFLFLAILLQQLEFSVPPGVKVDLTPIYGLTMKHARCEHVQARLRFSIN test_MD_idx000569 test +l-tyrosine CN(CCc1ccc(O)cc1)Cc1ccc(O)c(O)c1 MGASIDDYSLVHKNILHSEDLLKYILETSAYPREHEQLKGLREVTEKHEWSSALVPADEGLFLSMLLKLMNAKRTIEIGVYTGYSLLTTALALPEDGKITAIDVNKSYYEIGLPFIQKAGVEHKINFIESEALPVLDQMLEEMKEEDLYDYAFVDADKSNYANYHERLVKLVRIGGAILYDNTLWYGSVAYPEYPGLHPEEEVARLSFRNLNTFLAADPRVEISQVSIGDGVTICRRLY test_WT_idx008114 test +atp Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MAVCGLGSRLGLGSRLGLRGCFGAARLLYPRFQSRGPQGVEDGDRPQPSSKTPRIPKIYTKTGDKGFSSTFTGERRPKDDQVFEAVGTTDELSSAIRFALELVTEKGHTFAEELQKIQCTLQDVGSALATPCSSAREAHLKYTTFKAGPILELEQWIDKYTSQLPPLTAFILPSGGKISSALHFCRAVCRRAERRVVPLVQMGETDANVAKFLNRLSDYLFTLARYAAMKEGNQEKIYMKNDPSAESEGL test_MD_idx005603 test +pyruvate O=CC(O)COP(=O)(O)O MQFALALDTNSGPHQIRSCEGDGIDRLEKLSIGGRKQEKALRNRCFGGRVAATTQCILTSDACPETLHSQTQSSRKNYADANRVSAIILGGGTGSQLFPLTSTRATPAVPVGGCYRLIDIPMSNCFNSGINKIFVMSQFNSTSLNRHIHRTYLEGGINFADGSVQVLAATQMPEEPAGWFQGTADSIRKFIWVLEDYYSHKSIDNIVILSGDQLYRMNYMELVQKHVEDDADITISCAPVDESRASKNGLVKIDHTGRVLQFFEKPKGADLNSMRVETNFLSYAIDDAQKYPYLASMGIYVFKKDALLDLLKSKYTQLHDFGSEILPRAVLDHSVQACIFTGYWEDVGTIKSFFDANLALTEQPSKFDFYDPKTPFFTAPRCLPPTQLDKCKMKYAFISDGCLLRECNIEHSVIGVCSRVSSGCELKDSVMMGADTYETEEEASKLLLAGKVPVGIGRNTKIRNCIIDMNARIGKNVVITNSKGIQEADHPEEGYYIRSGITVILKNATINDGSVI test_MD_idx001596 test +h2o2 N[C@@H](Cc1ccc(OP(=O)(O)O)cc1)C(=O)O MAEQVTKSVLFVCLGNICRSPIAEAVFRKLVTDQNISDNWVIDSGAVSDWNVGRSPDPRAVSCLRNHGINTAHKARQVTKEDFVTFDYILCMDESNLRDLNRKSNQVKNCRAKIELLGSYDPQKQLIIEDPYYGNDADFETVYQQCVRCCRAFLEKVR test_WT_idx003096 test +7,8-dihydroneopterin OCc1cccc(O)c1 MASSPASLVFKVHRREPELIKPAKPTPHEFKLLSDIDDQEGLRFHIPVIQFYRHNPSVQGKDPVKVIREAIAKTLVFYYPFAGRLREGQNRKLMVECTGEGILFIEADADVTLEQFGDALQPPFPCLEELIFDVPGSSGVLNCPLLLIQVTRLKCGGFIFGLRLNHTMSDASGIVQFMAAVGEMARGATTPSVPAVWERHVLNARNPPRVTCIHREYEEVADTNGTIIPLDDMAHRSFFFGPSEISALRKLIPPHLSRCSTFEILTACLWKCRTIALQPDPTEEMRIICIVNAREKFNPPLPTGYYGNGFAFPVAVATAGELSEKPFGYALELVRKAKADVTEEYMRSVASLMVTKGRPHFTVVRAYLVSDLRSAGFEVVDFGWGNAIYGGAAKGGVGAIPGVASFLIPFKNKKGENGIVVPFCLPAPAMERFVEELDGMLKGQLQSGQTHSKFIASSL test_WT_idx008269 test +nad+ OC1OC[C@H](O)[C@H](O)[C@H]1O MASGNPYTLKWGIMATGGIAETFCKDLLCNPAIRGADDVRHEIVAVASSSSSKRAEEFLQRIDGAFDAKTYGSYPELVADPNVDIVYVATPHSHHFQNTMLALEAGKNVLCEKAFTVTAAQARKLVETAKAKKLFLMEAVWTRYFPLSIKIRELIAAGEIGTVFRTIADLSINANSEQGQALKFADSHRMVNPDLAGGATLDLGVYPLTWVFQTLYHLQPEEDKEAPTVVASSNKYTTGADENTAIICSFPRHNSIGIASTTMRADTDPEKDTIPAVRIQGSKGEIQVFFPTYRPLKYKVVKTNGEAQTVDCPIPGDPARKGSGHGMFWEADECARCLRDGKLESATLPWKESIVIMETMEEALRQGGVTYPELITTDVYDPKSPLNTGNQ test_WT_idx000350 test +(-)-pluviatolide CC(C)=CCC/C(C)=C/COP(=O)(O)OP(=O)(O)O MASFHRFCVSSLLVPNNSPQISNAYRAPAVPSMPTTQKWSITEDLAFISNPSKQHNHQTGYRTFSDEFYVKREKKLKDVRRALREVEETPLEGLVMIDTLQRLGIDYHFQGEIGALLQKQQRKSKCDYPEHDLFEVSTRFRLLRQEGHNVPADVFNHFRDKKGRFKSELSRDIRGLMSLYEASQLSIQGEDILDQAADFSSQLLSGWATNPDHHQARLVRNALTHPYHKSLATFTARNFHYDCKGQNGWVNNLQELAKMDLTVVQSMHQKEVLQVSQWWKDRGLANELKLVRNQPLKWYMWPMAALTDPRFSEERVELTKPISFIYIIDDIFDVYGTLEELTLFTDAVNRWELTAVEQLPDYMKVCFKALYDITNEIAYKIYKKHGWNPIDSLRRMWASLCNAFLVEAKWFASGHLPKAEEYLKNGIISSGMHVVTVHMFFLLGGCFTDESVNLVDEHAGITSSIATILRLSDDLGSAKDEDQDGYDGSYVEYYLKDHKGSSVENAREEVIRMISDAWKRLNEECLSPNPFSATFRKGCLNIARMVPLMYSYDDNHNLPLLEEHMKAMLYDSSS test_WT_idx013134 test +n(omega)-(l-arginino)succinate O=C[C@H](O)COP(=O)(O)O MRHPVVMGNWKLNGSKEMVVDLLNGLNAELEGVTGVDVAVAPPALFVDLAERTLTEAGSAIILGAQNTDLNNSGAFTGDMSPAMLKEFGATHIIIGHSERREYHAESDEFVAKKFAFLKENGLTPVLCIGESDAQNEAGETMAVCARQLDAVINTQGVEALEGAIIAYEPIWAIGTGKAATAEDAQRIHAQIRAHIAEKSEAVAKNVVIQYGGSVKPENAAAYFAQPDIDGALVGGASLDAKSFAAIAKAAAEAKA test_MD_idx008690 test +mn2+ CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O MATSTETISSLAQPFVHLENPINSPLVKETIRPRNDTTITPPPTQWSYLCHPRVKEVQDEVDGYFLENWKFPSFKAVRTFLDAKFSEVTCLYFPLALDDRIHFACRLLTVLFLIDDVLEHMSFADGEAYNNRLIPISRGDVLPDRTKPEEFILYDLWESMRAHDAELANEVLEPTFVYMRAQTDRARLSIHELGHYLEYREKDVGKALLSALMRFSMGLRLSADELQDMKALEANCAKQLSVVNDIYSYDKEEEASRTGHKEGAFLCSAVKVLAEESKLGIPATKRVLWSMTREWETVHDEIVAEKIASPDGCSEAAKAYMKGLEYQMSGNEQWSKTTRRYN test_MD_idx008340 test +reduced glutathione NCCCNCCCCNCCCN MQSCESSGDSADDPLSRGLRRRGQPRVVVIGAGLAGLAAARALLEQGFTDVTVLEASSHIGGRVQSVRLGDTTFELGATWIQGSHGNPIYQLAEANGLLEETTDGERSVGRISLYSKNGVACYLTNRGCRIPKDVVEEFSDLYNEVYNMTQEFFRHGKPVNAESQNSVGVFTREKVRNRIRDDPDDTEATKRLKLAMIQQYLKVESCESSSHSIDEVSLSAFGEWTEIPGAHHIIPSGFMRVVELLAEGIPPHVIQLGKPVRCIHWDQASAHPRGPEIEPRGEGDHNHDTGEGGQSGENPQQGRWDEDEPWPVVVECEDCEVIPADHVIVTVSLGVLKRQYTSFFRPCLPTEKVAAIHRLGIGTTDKIFLEFEEPFWGPECNSLQFVWEDEAESCTLTYPPELWYRKICGFDVLYPPERYGHVLSGWICGEEALVMERCDDEAVAEICTEMLRQFTGNPNIPKPRRILRSAWGSNPYFRGSYSYTQVGSSGADVEKLAKPLPYTESSKTAPMQVLFSGEATHRKYYSTTHGALLSGQREAARLIEMYRDLFQQGP test_MD_idx004720 test +l-homocysteine O=C(O)C1(O)C[C@@H](O)C(O)[C@H](O)C1 MGSEGSVKTMNITVKDSSMVQPAKNTPEKKLWNSNLDLVVGRIHILTVYFYRSNGSQNFFEPRVLKEALSNVLVSFYPMAGRLGKDDEGRVEINCNGEGVLFVEAESDCCVDDFGDFTPSTEMRRLTPTVDYSGDISSYPLIILQVTYFKCGGVSLGVGVHHTLSDGVSSLHFINTWSDMARGLSIAIPPFIDRTLLRPRTPPTPTFDHVEYHPPPSMITKPLSGPKGVSTAILKLSLDQLTTLKAKAKNEGNGKDHSTYEILAAHLWRCACKARDLSANQTSKLYIATDGRSRLCPPLPPGYLGNVVFTATPMADSGDLQAEPVTSTAKRIHNSLTRMDNEYLRSALDFLETTPDLKTLVRGPNYFASPNLNINSWTRLPVHDADFGWGRPIFMGPASILYEGTIYIIPSTTNDRSLSLAVCLDAGHMARFEKCLYEF test_WT_idx008547 test +l-homocysteine O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 MGDVIVLYASPGMGHIVSMVELGKFIVHRYGPHKFSITILYTCGSIVDTASIPVYIRRISHSHPFISFRQFPRVTNNITRNISVPAITFDFIRQNDPHVRSALQEISKSATVRAFIIDLFCTSALPIGKEFNIPTYYFRTSGAAILAAFLYLPKIDEQTKTTESFKDLRDTVFEFPGWKSPLKATHMVQLVLDRNDPAYSDMIYFCSHLPKSNGIIVNTFEELEPPSVLQAIAGGLCVPDGPTPPVYYVGPLIEEEKELSKDADAAEKEDCLSWLDKQPSRSVLFLCFGSMGSFPAAQLKEIANGLEASGQRFLWVVKKPPVEEKSKQVHGVDDFDLKGVLPEGFLERTADRGMVVKSWAPQVVVLKKESVGGFVTHCGWNSVLEAVVAGVPMIAWPLYAEQHMNRNVLVTDMEIAIGVEQRDEEGGFVSGEEVERRVRELMESEGGRVLRERCKKLGEMASAALGETGSSTRNLVNFVSSIT test_WT_idx008831 test +nadh N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MTRAEVGLVWAQSTSGVIGRGGDIPWSVPEDLTRFKEVTMGHTVIMGRRTWESLPAKVRPLPGRRNVVVSRRPDFAAEGARVAGSLEAALAYAGSDPAPWVIGGAQIYLLALPHATRCEVTEIEIDLRRDDDDALAPALDDSWVGETGEWLASRSGLRYRFHSYRRDPRSSVRGCSPSRPS test_MD_idx004671 test +p-nitrophenyl-beta-d-xylopyranoside CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12 MLKPQQTTTRDLISLDGLWKFALASDDNNTQPWTSQLKTSLECPVPASYNDIFADSKIHDHVGWVYYQRDVIVPKGWSEERYLVRCEAATHHGRIYVNGNLVADHVGGYTPFEADITDLVAAGEQFRLTIAVDNELTYQTIPPGKVEILEATGKKVQTYQHDFYNYAGLARSVWLYSVPQQHIQDITVRTDVQGTTGLIDYNVVASTTQGTIQVAVIDEDGTTVATSSGSNGTIHIPSVHLWQPGAAYLYQLHASIIDSSKKTIDTYKLATGIRTVKVQGTQFLINDKPFYFTGFGKHEDTNIRGKGHDDAYMVHDFQLLHWMGANSFRTSHYPYAEEVMEYADRQGIVVIDETPAVGLAFSIGTGAQTSNPPATFSPDRINNKTREAHAQAIRELIHRDKNHPSVVMWSIANEPASNEDGAREYFAPLPKLARQLDPTRPVTFANVGLATYKADRIADLFDVLCLNRYFGWYTQTAELDEAEAALEEELRGWTEKYDKPIVMTEYGADTVAGLHSVMVTPWSEEFQVEMLDMYHRVFDRFEAMAGEQVWNFADFQTAVGVSRVDGNKKGVFTRDRKPKAAAHLLRKRWTNLHNGTAEGGKTFQ test_MD_idx007016 test +shikimate O=C(O)CCCCC(S)CCS MASPQLCRALVSAQWVAEALRAPRAGQPLQLLDASWYLPKLGRDARREFEERHIPGAAFFDIDQCSDRTSPYDHMLPGAEHFAEYAGRLGVGAATHVVIYDASDQGLYSAPRVWWMFRAFGHHAVSLLDGGLRHWLRQNLPLSSGKSQPAPAEFRAQLDPAFIKTYEDIKENLESRRFQVVDSRATGRFRGTEPEPRDGIEPGHIPGTVNIPFTDFLSQEGLEKSPEEIRHLFQEKKVDLSKPLVATCGSGVTACHVALGAYLCGKPDVPIYDGSWVEWYMRARPEDVISEGRGKTH test_WT_idx010224 test +benzo[a]pyrene-7,8-diol O=C(O)[C@H]1CSC(c2nc3ccc(O)cc3s2)=N1 MEDAKNIKKGPAPFYPLEDGTAGEQLHKAMKRYALVPGTIAFTDAHIEVNITYAEYFEMSVRLAEAMKRYGLNTNHRIVVCSENSLQFFMPVLGALFIGVAVAPANDIYNERELLNSMNISQPTVVFVSKKGLQKILNVQKKLPIIQKIIIMDSKTDYQGFQSMYTFVTSHLPPGFNEYDFVPESFDRDKTIALIMNSSGSTGLPKGVALPHRTACVRFSHARDPIFGNQIIPDTAILSVVPFHHGFGMFTTLGYLICGFRVVLMYRFEEELFLRSLQDYKIQSALLVPTLFSFFAKSTLIDKYDLSNLHEIASGGAPLSKEVGEAVAKRFHLPGIRQGYGLTETTSAILITPEGDDKPGAVGKVVPFFEAKVVDLDTGKTLGVNQRGELCVRGPMIMSGYVNNPEATNALIDKDGWLHSGDIAYWDEDEHFFIVDRLKSLIKYKGYQVAPAELESILLQHPNIFDAGVAGLPDDDAGELPAAVVVLEHGKTMTEKEIVDYVASQVTTAKKLRGGVVFVDEVPKGLTGALDARKIREILIKAKKGGKSKL test_MD_idx003604 test +l-aspartate C=C(OP(=O)(O)O)C(=O)O MTHHYPTDDIKIKEVKELLPPIAHLYELPISKEASGLVHRTRQEISDLVHGRDKRLLVIIGPCSIHDPKAALEYAERLLKLRKQYENELLIVMRVYFEKPRTTVGWKGLINDPHLDGTFDINFGLRQARSLLLSLNNMGMPASTEFLDMITPQYYADLISWGAIGARTTESQVHRELASGLSCPVGFKNGTDGNLKIAIDAIGAASHSHHFLSVTKAGHSAIVHTGGNPDCHVILRGGKEPNYDAEHVSEAAEQLRAAGVTDKLMIDCSHANSRKDYTRQMEVAQDIAAQLEQDGGNIMGVMVESHLVEGRQDKPEVYGKSITDACIGWGATEELLALLAGANKKRMARAS test_WT_idx009225 test +carbenicillin Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MWLPVYVPLLLVFGVSLSLPHGSLGTDSSSLRGVDADTEKRINVGKTHLQTLRNLETRCHDSLQALVVIDAGSSSTRTNVFLAKTRSCPNKGRSIDPDSIQLIREGKRFTGLRVVLEEWLDTYAGKDWESRPVDARLLFQYVPQMHEGAKKLMQLLEEDTVAILDSQLNEEQKVQVKALGIPVMLCSTAGVRDFHEWYRDALFVLLRHLINNPSPAHGYKFFTNPFWTRPITGAEEGLFAFITLNHLSRRLGEDPARCMIDEYGVKHCRNDLAGVVEVGGASAQIVFPLQEGTVLPSSVRAVNLQRERLLPERYPSADVVSVSFMQLGMASSAGLFLKELCSNDEFLQGGICSNPCLFKGFQQSCSAGEVEVRPDGSASVNEDVRKNRLKPLATYCSVHNPEISFKVTNEMQCRENSIDPTKPLAERMKIENCSIIEGTGNFDKCVSQVESILVAPKLPLPANIEAASSGFESVDQVFRFASSTAPMFITGRGMLASIDTLKDHRLLRSDFSGDVEELAEAAREFCSSEVIIRTDGPVIQLPNARGEQKLNSLNFDLCKTMALTVSLLRHMAAGENQPSFIKWEKSIAGPDGKPLADLGWQVGVILHHVLFTEEWGRTAYEAGYSHNL test_MD_idx007709 test +lauroyl-coa OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O MGVPLKKNKLNYSDLNNAFESELHAIADWWVDNTVDEIHGGFVGEMSVDNKVNATADKGIILNTRILWFFSEAALFTGNKRYAQMAERAYYYIVDHFLDTEHGGVFWALDYRGNVVNNRKQVYAQAFAIYGLSAYYRLTKQADVLAQAHAIFELTEANAQDENHQGYLEAFSNTWGRLDDMRLSEKDLNSPKSMNTHLHILEAYTALHIAAPSPKVSAAIKHCLELFDRYIINKANWHLRMFQDMDWEDVSASYSYGHDIECSWLMWEAVESLESEELHAHYKPAVIALAETCLEQGIGRYNEVLDAYNFETQTLVDERVWWVQAEALVGFLNAYHLAGEQRYLDAALNVWEFINSYQKDSVGGEWHWLSRLDLPHTGDCKMGPWKAPYHNGRAMMESIKLVQRIFGNNE test_WT_idx013475 test +l-gln-l-glu OC1OC[C@H](O)[C@H](O)[C@H]1O MTKLSFIEQGLRVLDIERQALFDIKQYVDDNFHQACQLMYDCSGRIIIIGMGKSGHIGHKIAATLASTGSPAFFVHPGEASHGDLGMITKNDVVMLISNSGETSEVLNIIPVLKRLGAKIISMTGNTQSTMATLANVHVCIKVEKEACSLGLAPTASTTATLAMGDAMAVALLEARGFTADDFALSHPGGSLGKRLLLTLKDVMHSGVNTPIITTSQTIKDALIEMTAKGLGMTAIVDDNQQLAGLFTDGDLRRILEQRVDIHTTSIDAVMTKSCTTATQDMLAAQALNIMEHKRINGLIIINEHNQPIGALNMQDLLKAGVL test_WT_idx013620 test +5beta-androstane-3beta,17beta-diol O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1 MGFLRNRIVGITLAGAVALGSAGTGSAAMETAKKKEEPKVKNVIMMVMDGTSSSAPTLARWYKGEPLAMDQIVSGGVRTYSAESAITDSAPAATAMATGRKSNSSYIGVLPSKVNTPGVEKVREKDHYRPVANVLEGAKQKGKATGIIATSEIQHATPAGYSGHHKDRNNFEVLGEQQVYQNMDVVLGGGKESLQPGTKDKSREDGEDLVKVLKDKKYDFVETKDQLLKSKSKKIWGAFSQRDLAYDMDRRATHPEQPTIAEMTKKSIQTLSKDKDGFFLFVEGSKPDWAAHQNDPIGMISDVLAFDNAVKEALDFAKKDKHTMVIAVSDHGNSGISIGNSNTTKGYDTTPVSAYVDPLKKAKMTVEGATGKLKDDLSNIEEAAKLYGLDDLTPAEKEQLKSVKNKKEAASLFTKLLSNRANIGFTTGGHTGEDVFLYSYGPEKPQGLVENTDIAKTMAKAMGFNLDKLTNELFIEAKQAFKKAGASVTIDQKDPANPVLVAARKKAKAEMPVNKNIIRINGKEYELDSVIVESNGSFYVPKEAVQLFKKYAR test_WT_idx010724 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]([n+]3cccc(C(=O)O)c3)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O MTETTKTHVILLACGSFNPITKGHIQMFERARDYLHKTGRFIVIGGIVSPVHDSYGKQGLVSSRHRLIMCQLAVQNSDWIRVDPWECYQDTWQTTCSVLEHHRDLMKRVTGCILSNVNTPSMTPVIGQPQNETPQPIYQNSNVATKPTAAKILGKVGESLSRICCVRPPVERFTFVDENANLGTVMRYEEIELRILLLCGSDLLESFCIPGLWNEADMEVIVGDFGIVVVPRDAADTDRIMNHSSILRKYKNNIMVVKDDINHPMSVVSSTKSRLALQHGDGHVVDYLSQPVIDYILKSQLYINASG test_WT_idx002808 test +mg2+ O=C([O-])C(=O)c1ccccc1 MASVHGTTYELLRRQGIDTVFGNPGMNELPFLKDFPEDFRYILALQEACVVGIADGYAQASRKPAFINLHSAAGTGNAMGALSNAWNSHSPLIVTAGQQTRAMIGVEALLTNVDAANLPRPLVKWSYEPASAAEVPHAMSRAIHMASMAPQGPVYLSVPYDDWDKDADPQSHHLFDRHVSSSVRLNDQDLDILVKALNSASNPAIVLGPDVDAANANADCVMLAERLKAPVWVAPSAPRCPFPTRHPCFRGLMPAGIAAISQLLEGHDVVLVIGAPVFRYHQYDPGQYLKPGTRLISVTCDPLEAARAPMGDAIVADIGAMASALANLVEESSRQLPTAAPEPAKVDQDAGRLHPETVFDTLNDMAPENAIYLNESTSTTAQMWQRLNMRNPGSYYFCAAGGLGFALPAAIGVQLAEPERQVIAVIGDGSANYSISALWTAAQYNIPTIFVIMNNGTYGALRWFAGVLEAENVPGLDVPGIDFRALAKGYGVQALKADNLEQLKGSLQEALSAKGPVLIEVSTVSPVK test_MD_idx007948 test +l-arginine N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSGTSSERISTLWQTRYRTPAPKTLPDNAVLDLLLSHHSVRAYLPDALPEGTLEAGIAAASSAATSSNLQVWSVVAVENPETRARLAELCGNQKHIEVAPLFLAWIVDLARLERIAERAGMGHEALDYQETFLMATLDTGIAAQNAVTAFESLGLGTVYIGGLRNHPEEVSSLLSLPPRSVAVVGLCVGKPDPAAQNGYKPRLGQDVVLHRERYSTENEAKGIAAYDRIADDYQKEQGLTSRVWSETVAKRVDSFKGLSGRHVIRTVLHRLGFPLR test_WT_idx007882 test +reduced glutathione O=P(O)(O)OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O MHQEPIFLTPVFQERIWGGTKLAERFGYDIPSSQTGECWAVSAHPHGQTVVARGPFQGMTLGQLWEERRDLFGNFPSDRFPLLTKILDAAADLSVQVHPDDDYAKTNEGGELGKTECWYIIDCKPGAQFIYGHYAQTKEELRAMMEAGEWDRLLRKVPIHPGDFFYVPSGTIHALCEGTLVLETQQSSDTTYRVYDYDRVDSQGRKRELHLEKAIDVTTVPHRDTDVQPHVANIPGATVTTFVEGDYFGVQKWHVHGEAEWEQTKPFLIVSILQGEGELVHGERTYPIRQGDHFILPHQFGRFAIRGTLEAIASWPRTSK test_MD_idx008857 test +l-cysteine Oc1ccc(O)cc1 MIASSPIDAAALRASVAAALDPSTAVATLARFDTHAPRLLDALSTLYGDHADYVTWLPQWLSALGVVAQARPAALRHLDDSRAPGWFGQQDMLGYSAYVDRFAGTLRGVAERVPYLQELGVRYLHLLPFLRARAGDNDGGFAVSDYGQVEPALGSNDDLVALTARLRAANISLCADFVLNHTADDHAWAQAARAGDTRYLDYYHHFADRNAPDQYDTTLVQVFPQTAPGNFTWVDETRQWMWTTFYPYQWDLNWSNPAVFGEMALAMLELANLGVEAFRLDSTAYLWKRPGTNCMNQPEAHTILVALRAVADIVAPSVVMKAEAIVPMAELPPYFGSGVQRGHECHLAYHSTLMAAGWSALALQRGDILQDVIAHSPPLPPNCAWLSYVRCHDDIGWNVLQHEAAGTAAQPPFSLREVAQFYANAVPGSYARGESFQSSGDGVHGTNGMSAALVGVQAAHEHADAAAAARAVDRLVLLYAVSLAMPGVPLIYMGDELALPNDTAYLDDAQRRHEGRWLHRPAMAWELAAQRHDASTLAGTVYTRLRALIRLRAGLPALAATQSLGSVALGDARLFALTRGDSFLAVHNFSDVPLPVDLTQTGHALWAVLDTDGTGDAPEPHTELLLPAYGVRWLQRR test_WT_idx008861 test +adenosine 2',5'-bisphosphate COc1cc(/C=C/CO)ccc1O MHITKPHAAMFSSPGMGHVIPVIELGKRLSANNGFHVTVFVLETDAASAQSKFLNSTGVDIVKLPSPDIYGLVDPDDHVVTKIGVIMRAAVPALRSKIAAMHQKPTALIVDLFGTDALCLAKEFNMLSYVFIPTNARFLGVSIYYPNLDKDIKEEHTVQRNPLAIPGCEPVRFEDTLDAYLVPDEPVYRDFVRHGLAYPKADGILVNTWEEMEPKSLKSLLNPKLLGRVARVPVYPIGPLCRPIQSSETDHPVLDWLNEQPNESVLYISFGSGGCLSAKQLTELAWGLEQSQQRFVWVVRPPVDGSCCSEYVSANGGGTEDNTPEYLPEGFVSRTSDRGFVVPSWAPQAEILSHRAVGGFLTHCGWSSTLESVVGGVPMIAWPLFAEQNMNAALLSDELGIAVRLDDPKEDISRWKIEALVRKVMTEKEGEAMRRKVKKLRDSAEMSLSIDGGGLAHESLCRVTKECQRFLERVVDLSRGA test_WT_idx002247 test +pregnanediol OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O MSAAKLPKSFVWGYATAAYQIEGSPDKDGREPSIWDTFCKAPGKIADGSSGDVATDSYNRWREDVQLLKSYGVKAYRFSLSWSRIIPKGGRSDPVNGAGIKHYRTLIEELVKEGITPFVTLYHWDLPQALDDRYGGWLNKEEAIQDFTNYAKLCFESFGDLVQNWITFNEPWVISVLGYGNGIFAPGHVSNTEPWIVSHHIILAHAHAVKLYRDEFKEKQGGQIGITLDSHWLIPYDDTDASKEATLRAMEFKLGRFANPIYKGEYPPRIKKILGDRLPEFTPEEIELVKGSSDFFGLNTYTTHLVQDGGSDELAGFVKTGHTRADGTQLGTQSDMGWLQTYGPGFRWLLNYLWKAYDKPVYVTENGFPVKGENDLPVEQAVDDTDRQAYYRDYTEALLQAVTEDGADVRGYFGWSLLDNFEWAEGYKVRFGVTHVDYETQKRTPKKSAEFLSRWFKEHIEE test_MD_idx001779 test +chorismate C=C(O[C@H]1C=CC=C(C(=O)[O-])[C@@H]1O)C(=O)[O-] MKTPEDCTGLADIREAIDRIDLDIVQALGRRMDYVKAASRFCASEAAIPAPERVAAMLPERARWAEENGLDAPFVEGLFAQIIHWYIAEQIKYWRQTRGAA test_MD_idx008353 test +isomaltohexaose O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO MYKLVSFRDSEIFGRVAEVEFSLIREGSYAYLLGDFNAFNEGSFRMEQEGKNWKIKIALPEGVWHYAFSIDGKFVLDPDNPERRVYTRKGYKFHREVNVARIVKSDDLVFHTPSLLYLYEIFGRVHVLLRTQKGVIKGATFLGEKHVPMRKKASDELFDYFEVIVEGGDKRLNYSFEVLTMEGAKFEYGQFKARPFSIEFPTWVIDRVFYQIMPDKFARSRKIQGIAYPKDKYWGGDLIGIKEKIDHLVNLGINAIYLTPIFSSLTYHGYDIVDYFHVARRLGGDRAFVDLLSELKRFDIKVILDGVFHHTSFFHPYFQDVVRKGENSSFKNFYRIIKFPVVSKEFLQILHSKSSWEEKYKKIKSLGWNYESFFSVWIMPRLNHDNPKVREFIKNVILFWTNKGVDGFRMDVAHEVPPEVWKEVREALPKEKYLIGEVMDDARLWLFDKFHGVMNYRLYDAILRFFGYEEITAEEFLNELELLSSYYGPAEYLMYNFLDNHDVERFLDIVGDKRKYVCALVFLMTYKGIPSLFYGDEIGLRGINLQGMESSRAPMLWNEEEWDQRILEITKTLVKIRKNNKALLFGNFVPVKFKRKFMVYKREHMGERTIVAINYSNSRVKELGITIPEYSGVIINEDKVKLIKY test_MD_idx007047 test +cyanide O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 MRYGYFDEKAREYVITRPDTPTPWINYIGNGKYGGIVTNTGGGYSFHKDPQNRRITRYRYNNLPTDRPGRYIYVRDRLTGEYWNPGYQPVQRKLDSYRCRHGMGYTVLEGEYKGIAADVTYFVPDDRDFEIWLVQIRNLCHVERNLQVFSYAEFCFWDAIMDQQNVDWVQQINQGRYEDRLITWHPHHFKDACAFFATNAEINSFDTNLEAFIGRYRCESNPIAVETGACSNSVSYRMNGVGAFCIDVNLKPGEEREIIFILGFTENKSTIRDEIRDYLNVEYAKEALKRLKDSWEEYLDKLQIETPDRETNLFVNTWNQYQCKITFNWSRFVSMYSWGLGRGIGIRDSAQDTLGVMHSIPELAGGLIKRLIHCQYTDGRVYHLFFPLTGEGGIGDAPVVKFDWYSDDHLWLPIAANAYLKETANFDFFQSVVPYNDNKTEGTVWEHLNRAMEFTYNHRGPHALPYSRADWNDTLNLDMGNGIAETLFTSMLFSEPPLKRFRCRISDKRIATKYRYWYDEMKQAINEWCWDGEWYIRAFDDEGNVLGSGKNRYGKIFINSQSWAVLSMVAPEEYAKKCLESVYRHLNTKYGIVKVYPAYPEYNPKIGGMTTYPPGAKENGGIFAHTNPWVMIAECMMGNGRRAYQYYRQILPLTRNDDADLLEVEPYVYCQNILGKEHPQFGIGRNSWLTGTAAWNMVAVSQYILGIRPEYDGLTVDPCIPPDWKGFKVRRIFRGCVYNIEVRNPEGVRRCEKNCRRGVETDKIPVKPAGTVCECVVIMG test_WT_idx008863 test +homocarnosine Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O MKTVAGKRLLYVMAADAEYGRHLAKLFTPLMIGVGPVEAAVNLASALAHLKLAGDMPDLVISLGSAGSAKLPQAEVYQVSSVSYRDMDASPIGFEKGVTPFLDLPETVELPFRVAGIDTASLSTGGNIVSGKAYERIEADMVDAETYACLRACQAVGVPLLGLRGISDGASELKHVGDWTQHLHVIDEKLAGAVARVERAVADGLLSPS test_MD_idx007137 test +d-phenylalanine CC(C)(C)C(=O)C(=O)[O-] MALEIFEYLEKYDYEQVVFCQDKESGLKAIIAIHDTTLGPALGGTRMWTYDSEEAAIEDALRLAKGMTYKNAAAGLNLGGAKTVIIGDPRKDKSEAMFRALGRYIQGLNGRYITAVDVGTTVDDMDIIHEETDFVTGISPSFGSSGNPSPVTAYGVYRGMKAAAKEAFGTDNLEGKVIAVQGVGNVAYHLCKHLHAEGAKLIVTDINKEAVQRAVEEFGATAVEPNEIYGVECDIYAPCALGATVNDETIPQLKAKVIAGSANNQLKEDRHGDIIHEMGIVYAPDYVINAGGVINVADELYGYNRERALKRVESIYDTIAKVIEISKRDGIATYVAADRLAEERIASLKNTRSTYLRNGRDIISRR test_MD_idx004420 test +nad+ O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MIVVLVDPRRPTLVPVEAIEFLRGEVQYTEEMPVAVPWSLPAARSAHAGNDAPVLLSSDPNHPAVITRLAAGARLISAPDSQRGERLVDAVAMMDKLRTAGPWESEQTHDSLRRYLLEETYELLDAVRSGSVDQLREELGDLLLQVLFHARIAEDASQSPFTIDDVADTLMRKLGNRAPGVLAGESISLEDQLAQWEAAKASEKARKSVADDVHTGQPALALAQKVIQRAQKAGLPAHLIPDEITSVSVSADVDAENTLRTAVLDFIDRLRCAERAIAVARRGSNVAEQLDVTPLGVITEQEWLAHWPTAVNDSRGGSKKRKGMR test_WT_idx003898 test +butanoyl-coa N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 MYKYTSINKSDKIYETHNMEEKKKKGNNNNFSGLLNNEIDDNNKKEKLKNSISKMYSNHKNRENFNECEKEDLVVIDEKDNNKKKKKNMTNTFEQDNNYNMNDNKRLGSFFKINDKCESINENVNNINKQSLKDSILFDNINEKEYFNETKEENKEGNKSNDIEKINCMKVKKKTVKKNKKKINKIINNKNKISKSNDIEEQIINISKHIYKILNISKLPKCDILKRTNRRYAETFLYLTNGYNLDIEQIIKRSLYKRMYKNNSIIKVTGIHIYSLCKHHLLPFEGTCDIEYIPNKYIIGLSKFSRIVDVFSRRLQLQEDLTNDICNALKKYLKPLYIKVSIVAKHLCINMRGVKEHDAKTITYASYKAEKENPTVHSLNIDSSVENLN test_WT_idx012212 test +h2o2 [Mn+2] MATKIVLVGAGSAQFGYGTLGDIFQSRALYGSEIILHDINPVALAVTEKTAKDFLAKEDLPFIVSATTDRRTALRGAEFVIISIEVGDRFALWDLDWQIPQQYGIQQVYGENGGPGGLFHSLRIIPPILDICADVADICPDAWIFNYSNPMSRICTTVHRRFPELNFVGMCHEIASLERYLPEMLNTSFDNLSLRAGGLNHFSVLLDARYKDSGKDAYADVRAKAPDYFASLPGYSDILAYTRQHGKLVDTEGSTERHALGGKDSSYPWADRTLFKEILEKFHCMPITVDSHFGEYISWAGEVSDHRGILDFYTFYRNYLGGVQPKIELKLKERVVSIMEGILTDSGYEEAAVNIPNRGFIKQLPEFIAVEVPAIIDRKGVHGIQVDIPPGIGGLLSNQIAIHDLTAEAIIAGSRDLVIQALLVDSVNNQCRAIPELVDVMISRQQPWLNYLK test_WT_idx003212 test +dimethyl sulfide CN=C(O)ON=C(SC)C(=O)N(C)C MDQPFKPDRRQLLAGATLLLGASHWPVFASTDAIEPQPYFASVKRAVEQLAAMGQPIADADMARLASLFSREDAEAVIAAEALLERYTLARVTLDKGGMGAAALGGAKRHLVEQGWTAFLVRVSNPSSLTQAFEIYSGSAMPARMFPQASKLAAEQKAYLADTVRKEALIERMWLMSQIEASPVLSGNVVEYKIATIYSRDRGRKTGRLGFGAGILQDNPTWGAVSRASVANPLVTDFVSQPSRDIQLQILDDDGVGCMASLMIHDANKHIYPPQVMRLAPDLAFQPHIYRADGETVRLPDGEYHIMVRRGPEYLVQRATVRVSASDARIAVRLKRWIDPAKWGWYSGDTHLHAAGCAHYMLPTEGVAPETMIRHIRGEALSVGEVLTWAGGYSYQKQFFSGAAISPEARLEHPQLQAANNADWKPMPTPKDRESMLRYDLEISGFPSSLSGHLILMRLKELSYPGTHAVEDWPSWNLPVAKWAKAQGALVGYTHCSFGMIVGTNALPNYEIPTFNSVGTNEAIVGVTHGAVDFLAGCNGPPAAELNAWYHLLNCGYTLMMAGETDYPCTVPSVDSRPGIGRTYVKLPQRPVDDAGYSAWVDGLENGHLYWGDGRTHFLHFTVNGRESGKQPLAFVRASNVRVSATIAAMLELTPSPETVQNASEEPWHIEHARIGNSRKVAVELIVNGVAVKRQEMLADGSLQQISFKEKIDRSSWIAMRVLGSGHTYPVFVTIGNKPIRASRRSAEWLRTCVDALWNEKHSLIRDTELADAAAAYDHARQTYDRIIAESDLT test_WT_idx011633 test +4-thiothymidine N=C(O)CC[C@H](N)C(=O)O MARKTFTKEDIKRIAQEEDVRFIRLQFTDILGTIKNVEVPISQLDKALDNKMMFDGSSIEGFVRIEESDMYLYPDLNTWVVFPWTDGSGKVARLICDIYNPDGTPFSGDPRGILKRNLEKMQKLGFTAFNVGPEPEFFLFKKDASGRPTLELNDQGGYFDLAPVDLGENCRKEIVIELENMGFEIEASHHEVAPGQHEIDFKYADAVTTADNIQTFKLVVKTIAAKYGLHATFMPKPLFGVNGSGMHANMSLFKGDTNVFYDPNGDMELSDTARAFTAGILEHARAFTAVCNPTVNSYKRLVPGYEAPCYVAWSARNRSPLVRVPAARGLSTRIEVRSVDPAANPYLALAALLASGLDGIEKDLNAPKPIDSNIYVMDKPERVANGIDDLPATLFDALEVLRADKVVMDSLGEHIGEHFLELKEIEWDMFRMQVTEWERDQYMTLY test_WT_idx014063 test +nadh O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12 MAFPAGFGWAAATAAYQVEGGWDADGKGPCVWDTFTHQGGERVFKNQTGDVACGSYTLWEEDLKCIKQLGLTHYRFSLSWSRLLPDGTTGFINQKGIDYYNKIIDDLLKNGVTPIVTLYHFDLPQTLEDQGGWLSEAIIESFDKYAQFCFSTFGDRVKQWITINEANYLSVMSYDLGMFPPGIPHFGTGGYQAAHNLIKAHARSWHSYDSLFRKKQKGMVSLSLFAVWLEPADPNSVSDQEAAKRAITFHLDLFAKPIFIDGDYPEVVKSQIASMSQKQGYPSSRLPEFTEEEKKMIKGTADFFAVQYYTTRLIKYQENKKGELGILQDAEIEFFPDPSWKNVDWIYVVPWGVCKLLKYIKDTYNNPVIYITENGFPQSDPAPLDDTQRWEYFRQTFQELFKAIQLDKVNLQVYCAWSLLDNFEWNQGYSSRFGLFHVDFEDPARPRVPYTSAKEYAKIIRNNGLEAHL test_MD_idx001794 test +angiotensin i CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1 MTSSEIAMPGEVKADPAALMASLQLLPSPTPNLEIKYTKIFINNEWQNSESGRVFPVCNPATGEQVCEVQEADKVDIDKAVQAARLAFSLGSVWRRMDASERGRLLDKLADLVERDRATLATMESLNGGKPFLQAFYIDLQGVIKTLRYYAGWADKIHGMTIPVDGDYFTFTRHEPIGVCGQIIPWNFPLLMFTWKIAPALCCGNTVVIKPAEQTPLSALYMGALIKEAGFPPGVVNILPGYGPTAGAAIASHIGIDKIAFTGSTEVGKLIQEAAGRSNLKRVTLELGGKSPNIIFADADLDYAVEQAHQGVFFNQGQCCTAGSRIFVEESIYEEFVKRSVERAKRRIVGSPFDPTTEQGPQIDKKQYNKILELIQSGVAEGAKLECGGKGLGRKGFFIEPTVFSNVTDDMRIAKEEIFGPVQEILRFKTMDEVIERANNSDFGLVAAVFTNDINKALMVSSAMQAGTVWINCYNALNAQSPFGGFKMSGNGREMGEFGLREYSEVKTVTVKIPQKNS test_WT_idx007169 test +atp CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O MMLSATQPLSEKLPAHGCRHVAIIMDGNGRWAKKQGKIRAFGHKAGAKSVRRAVSFAANNGIEALTLYAFSSENWNRPAQEVSAAMELFVWALDSEVKSLHRHNVRLRIIGDTSRFNSRLQERIRKSEALTAGNTGLTLNIAANYGGRWDIVQGVRQLAEKVQQGNLQPDQIDEEMLNQHVCMHELAPVDLVIRTGGEHRISNFLLWQIAYAELYFTDVLWPDFDEQDFEGALNAFANRERRFGGTEPGDETA test_MD_idx005707 test +(-)-camphor Cc1ccc2c(CC(N)C(=O)O)c[nH]c2c1 MPVDKNLRDLEPGIHTDLEGRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQAQTSELWLKLLAHELRAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVLETLTPSEYMGFRDVLGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAGQARLREVLEAPSLYEEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPVFERIYENTDRYWREYSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTGGSSGVGFLQQALALTFFPELFDVRTSVGVDNRPPQGSADAGKR test_MD_idx003569 test +p-nitrophenyl-beta-d-xylopyranoside O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O MEVERVQDISSSSLLTEAIPLEFIRSEKEQPAITTFRGPTPAIPVVDLSDPDEESVRRAVVKASEEWGLFQVVNHGIPTELIRRLQDVGRKFFELPSSEKESVAKPEDSKDIEGYGTKLQKDPEGKKAWVDHLFHRIWPPSCVNYRFWPKNPPEYREVNEEYAVHVKKLSETLLGILSDGLGLKRDALKEGLGGEMAEYMMKINYYPPCPRPDLALGVPAHTDLSGITLLVPNEVPGLQVFKDDHWFDAEYIPSAVIVHIGDQILRLSNGRYKNVLHRTTVDKEKTRMSWPVFLEPPREKIVGPLPELTGDDNPPKFKPFAFKDYSYRKLNKLPLD test_WT_idx007008 test +(s)-2-butanol CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MTNNESKGPFEGLLVIDMTHVLNGPFGTQLLCNMGARVIKVEPPGHGDDTRTFGPYVDGQSLYYSFINHGKESVVLDLKNDHDKSIFINMLKQADVLAENFRPGTMEKLGFSWETLQEINPRLIYASSSGFGHTGPLKDAPAYDTIIQAMSGIMMETGYPDAPPVRVGTSLADLCGGVYLFSGIVSALYGREKSQRGAHVDIAMFDATLSFLEHGLMAYIATGKSPQRLGNRHPYMAPFDVFNTQDKPITICCGNDKLFSALCQALELTELVNDPRFSSNILRVQNQAILKQYIERTLKTQAAEVWLARIHEVGVPVAPLLSVAEAIKLPQTQARNMLIEAGGIMMPGNPIKISGCADPHVMPGAATLDQHGEQIRQEFSS test_WT_idx010258 test +mandelate N[C@@H](CCC(O)=N[C@@H](CSN=O)C(O)=NCC(=O)O)C(=O)O MSSGIHVALVTGGNKGIGLAIVRDLCRLFSGDVVLTARDVTRGQAAVQQLQAEGLSPRFHQLDIDDLQSIRALRDFLRKEYGGLDVLVNNAGIAFKVADPTPFHIQAEVTMKTNFFGTRDVCTELLPLIKPQGRVVNVSSIMSVRALKSCSPELQQKFRSETITEEELVGLMNKFVEDTKKGVHQKEGWPSSAYGVTKIGVTVLSRIHARKLSEQRKGDKILLNACSPGWVRTDMAGPKATKSPEEGAETPVYLALLPPDAEGPHGQFVSEKRVEQW test_MD_idx002614 test +l-glutamate Nc1c(O)nc(O)nc1NC[C@H](O)[C@H](O)[C@H](O)CO MAGISQHGKAFIRPKAKAHLLIVEARFHDDLADALLDGATSALEEAGATYDVVTVPGSLEIPAVITFALDGAAEGGTNYDGFVALGTIIRGDTYHFDIVANESSRALMDMSVQDSVCIGNGILTTENDAQAWTRAKRSEGDKGGFAARAALTMIALKEQLGARS test_WT_idx009255 test +isoeugenol C[C@H](N)C(O)=N[C@@H](C)C(O)=N[C@@H](C)C(O)=N[C@@H](C)C(=O)O MKKVSTLDLLFVAIMGVSPAAFAADLIDVSKLPSKAAQGAPGPVTLQAAVGAGGADELKAIRSTTLPNGKQVTRYEQFHNGVRVVGEAITEVKGPGKSVAAQRSGHFVANIAADLPGSTTAAVSAEQVLAQAKSLKAQGRKTENDKVELVIRLGENNIAQLVYNVSYLIPGEGLSRPHFVIDAKTGEVLDQWEGLAHAEAGGPGGNQKIGKYTYGSDYGPLIVNDRCEMDDGNVITVDMNSSTDDSKTTPFRFACPTNTYKQVNGAYSPLNDAHFFGGVVFKLYRDWFGTSPLTHKLYMKVHYGRSVENAYWDGTAMLFGDGATMFYPLVSLDVAAHEVSHGFTEQNSGLIYRGQSGGMNEAFSDMAGEAAEFYMRGKNDFLIGYDIKKGSGALRYMDQPSRDGRSIDNASQYYNGIDVHHSSGVYNRAFYLLANSPGWDTRKAFEVFVDANRYYWTATSNYNSGACGVIRSAQNRNYSAADVTRAFSTVGVTCPSAL test_WT_idx011549 test +piperacillin NCCCC[C@H](N)C(=O)O MEPRVGNWKLFAVSVLFLTLYPGHAAGVSPKEHLAMCLKDDDYQVLLDTLENGLPPIDTSHHVVIVGAGIAGLTAAWLLEQAGHRVTILEASGRVGGRVETYRNEEENWYAELGAMRIPSSHKMVHWFAATLKVELNEFIMDDPDTFYFVNGVLAKTETVKNNPDILNYNVAVEEKGKSADQLLEEALKTVKDFVVENSCKDALVKYSGYSVKDYLVEEGLSSEAVRMIGDLLNEQSLMYTALSEMIYDQADVNDDVIYSEVTGGSDLLSTALGNDLKVTPILLNSKVKLIKQSEEGVTVSYETGQPSSLKAISADRVLVTTTTKAALFMDFDPTLPAKKMEALRAAHYDSSTKILLTFSERFWEKDGIKGGKSITDGPTRYIYYPTNNFPKNETIGILLASYTWSDDSLLFLGVSDEDLKEMALRDVAKIHGEHVKSLCTGVVVKKWSQDPHSLGAFALFTPYQHVEYAEELFKSEGRVHFAGEHTAFPHAWIETSMKSAIRAATNINQEAARTQHDEF test_WT_idx007591 test +propanal O=CCCC(=O)O MTMMTATQALSVNPATGQTLAAMPWANAQEIEHALSLAASGFKKWKMTSVAQRAQTLRDIGQALRAHAEEMAQCITREMGKPIKQARAEVTKSAALCDWYAEHGPAMLNPEPTLVENQQAVIEYRPLGVILAIMPWNFPLAQVLRGAVPILLAGNSYLLKHAPNVTGCAQMIARILAEAGTPAGVYGWVNANNEGVSQMINDPRIAAVTVTGSVRAGAAIGAQAGAALKKCVLELGGSDPFIVLNDADLELAVKAAVAGRYQNTGQVCAAAKRFIVEEGIAQAFTDRFVAAAAALKMGDPLVEENDLGPMARFDLRDELHQQVQASVAEGARLLLGGEKIAGEGNYYAATVLADVTPDMTAFRQELFGPVAAITVAKDAAHALALANDSEFGLSATIFTADDTLAAEMAARLECGGVFINGYSASDARVAFGGVKKSGFGRELSHFGLHEFCNVQTVWKNRV test_MD_idx003978 test +benzyl alcohol O=C/C=C/c1ccccc1 MEVTPNHTQTVSGWAAMDESGKIVPFVFKRRENGVDDVTIKVKYCGMCHTDLHFIHNDWGITMYPVVPGHEITGVVTKVGTNVAGFKVGDRVGVGCIAASCLDCEHCRRSEENYCDKVALTYNGIFWDGSITYGGYSGMLVAHKRFVVRIPDTLPLDAAAPLLCAGITVYSPMKQHGMLQADAAGRRLGVVGLGGLGHVAVKFGKAFGLHVTVISTSPAKEREARENLKADNFVVSTDQKQMQAMTRSLDYIIDTVAATHSLGPILELLKVNGKLVLVGAPEKPVELPSFPLIFGKRTVSGSMTGGMKETQEMMDICGEHNITCDIEIVSTDRINDALARLARNDVRYRFVINVGGDSKL test_WT_idx005013 test +cephaloridine Nc1ncnc2c1ncn2[C@@H]1O[C@H](CCC(=O)c2cccc(C(=O)[O-])c2)[C@@H](O)[C@H]1O MTEHFDARGTRDAQTGRDLHSFIAGLPKAELHVHHVGSASPRIVSELAARHPDSSVPTDPEALADYFTFTDFAHFIKVYLSVVDLIMTPEDVRLLTYEVARELARQQVRYAELTITPFSSTRRGIDERAFMDAIEDARKSAEAEFGTVLRWCFDIPGEAGLESAEETVRLATDDRLRPEGLVSFGLGGPEIGVPRPQFKPYFDRAIAAGLRSVPHAGETTGPETVWDALTDLRAERIGHGTSSAQDPKLLAHLAEHRIPLEVCPTSNIATRAVRTLDEHPVKEFVRAGVVVTINSDDPPMFGTDLNNEYAIAARLLDLDERGLAGLAKNSVEASFLDAAGKARIAAEIDTYTAAWLAP test_MD_idx007506 test +3-phospho-d-glycerate Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]3[C@@H](O)[C@H](n4cnc5c(N)ncnc54)O[C@@H]3COP(=O)(O)O[C@H]2[C@H]1O MPVTTTDPKTGLLTGPDAQIAGARVDARGAADLLTAASSVSVICHVYPDADTIGAGLALAQVLAASGKHVEVSFATPAQLPESLQSLPGGHLLVAPEAMRRDADLVVTVDIPSINRLGALSGLAGPGREVLVIDHHASNQLFGTANYIDPSADSTTMLVAELLDAWGKPIDEKVAHCLYAGLTTDTGSFRWATARAHRLAARLVELGVDNASISRTLLDTHPFAWLPMLSRVLATARLLPDALDGRGFVYAVVPHDEWSEARPEEVESIVDIVRTTQQAEVAAVFKEIEPMHWSVSMRAKSVNLASVASAFGGGGHPHAAGYSATGSADDVVQALARALG test_WT_idx010916 test +atp Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MRAHYSYLKGDNVAVAQCPASCGELIQGWILGSEKLVSCPVDWYSTVAVTAAPPLINERPLSRAMVERVLAHWQYPAHWSNEIRVDVRSSIPVAKGMASSTADIAATAVATAHHLGHSLDETTLAQLCVSIAPTDSTVFHQLTLFDHNNAATQIACEPPPPIDLLVLESPVTLRTQDYHRLPRQQKLIASSATLQQAWNLVQEACITQNPLRLGEAATLSAIASQTLLPKPGFTALLSLVEECDLYGLNVAHSGSVVGLMLDRKRHDIARLKGKLAEKKLTRHWPKQHLLKMVTGGVKLQ test_MD_idx006008 test +nad+ CCO MSTAGKVIKCKAAVLWEQKKPFSIEEVEVAPPKAHEVRIKMVAAGICRSDDHVVSGTLVAPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFIPQCGKCSVCKHPEGNLCLKNLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLVGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVAALSCCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGAIFGGFKSKDSVPKLVADFMAKKFALDPLITHVLPFEKINEGFDLLRSGKSIRTILTF test_WT_idx000134 test +2-oxohexanoate N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MIIGVPKEIKNNENRVALTPGGVSQLISNGHRVLVETGAGLGSGFENEAYESAGAEIIADPKQVWDAEMVMKVKEPLPEEYVYFRKGLVLFTYLHLAAEPELAQALKDKGVTAIAYETVSEGRTLPLLTPMSEVAGRMAAQIGAQFLEKPKGGKGILLAGVPGVSRGKVTIIGGGVVGTNAAKMAVGLGADVTIIARNADRLRQLDDIFGHQIKTLISNPVNIADAVAEADLLICAVLIPGAKAPTLVTEEMVKQMKPGSVIVDVAIDQGGIVETVDHITTHDQPTYEKHGVVHYAVANMPGAVPRTSTIALTNVTVPYALQIANKGAVKALADNTALRAGLNTANGHVTYEAVARDLGYEYVPAEKALQDESSVAGA test_MD_idx004309 test +1-carboxymalonamide Cc1cc(=O)oc2cc(N=C(O)C(Cc3ccccc3)N=C(O)C(C)N=C(O)C(C)N)ccc12 MGLQACLLGLFALILSGKCSYSPEPDQRRTLPPGWVSLGRADPEEELSLTFALRQQNVERLSELVQAVSDPSSPQYGKYLTLENVADLVRPSPLTLHTVQKWLLAAGAQKCHSVITQDFLTCWLSIRQAELLLPGAEFHHYVGGPTETHVVRSPHPYQLPQALAPHVDFVGGLHRFPPTSSLRQRPEPQVTGTVGLHLGVTPSVIRKRYNLTSQDVGSGTSNNSQACAQFLEQYFHDSDLAQFMRLFGGNFAHQASVARVVGQQGRGRAGIEASLAVQYLMSAGANISTWVYSSPGRHEGQEPFLQWLMLLSNESALPHVHTVSYGDDEDSLSSAYIQRVNTELMKAAARGLTLLFASGDSGAGCWSVSGRHQFRPTFPASSPYVTTVGGTSFQEPFLITNEIVDYISGGGFSNVFPRPSYQEEAVTKFLSSSPHLPPSSYFNASGRAYPDVAALSDGYWVVSNRVPIPWVSGTSASTPVFGGILSLINEHRILSGRPPLGFLNPRLYQQHGAGLFDVTRGCHESCLDEEVEGQGFCSGPGWDPVTGWGTPNFPALLKTLLNP test_MD_idx007222 test +cefuroxime O=C(O)[C@@H]1CCC=N1 MSVGFIGAGQLAYALARGFTAAGILSAHKIIASSPEMNLPTVSALRKMGVNLTRSNKETVKHSDVLFLAVKPHIIPFILDEIGADVQARHIVVSCAAGVTISSVEKKLMAFQPAPKVIRCMTNTPVVVQEGATVYATGTHALVEDGQLLEQLMSSVGFCTEVEEDLIDAVTGLSGSGPAYAFMALDALADGGVKMGLPRRLAIQLGAQALLGAAKMLLDSEQHPCQLKDNVCSPGGATIHALHFLESGGFRSLLINAVEASCIRTRELQSMADQEKISPAALKKTLLDRVKLESPTVSTLTPSSPGKLLTRSLALGGKKD test_WT_idx007718 test +l-isoproterenol CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(=N)[nH]1 MRFIRLCIISLLATLPLAVHASPQPLEQIKLSESQLSGRVGMIEMDLASGRTLTAWRADERFPMMSTFKVVLCGAVLARVDAGDEQLERKIHYRQQDLVDYSPVSEKHLADGMTVGELCAAAITMSDNSAANLLLATVGGPAGLTAFLRQIGDNVTRLDRWETELNEALPGDARDTTTPASMAATLRKLLTSQRLSARSQRQLLQWMVDDRVAGPLIRSVLPAGWFIADKTGASKRGARGIVALLGPNNKAERIVVIYLRDTPASMAERNQQIAGIGAALIEHWQR test_WT_idx011912 test +pyridoxine 5'-phosphate O=C=O MSPQTETKASVGFKAGVKDYKLTYYTPDYETKDTDILAAFRVTPQPGVPPEEAGAAVAAESSTGTWTTVWTDGLTSLDRYKGRCYHLEPVAGEENQYIAYVAYPLDLFEEGSVTNMFTSIVGNVFGFKALRALRLEDLRIPISYVKTFQGPPHGIQVERDKLNKYGRPLLGCTIKPKLGLSAKNYGRAVYECLRGGLDFTKDDENVNSQPFMRWRDRFLFCAEALFKAQAETGEIKGHYLNATAGTCEEMMKRAVFARELGVPIVMHDYLTGGFTANTSLAHYCRDNGLLLHIHRAMHAVIDRQKNHGMHFRVLAKALRLSGGDHVHAGTVVGKLEGEREITLGFVDLLRDDFIEKDRSXXIYFTQDWVSLPGVIPVASGGIHVWHMPALTEIFGDDSVLQFGGGTLGHPWGNAPGAVANRVALEACVQARNEGRDLAREGNEIIREACKWSPELAAACEVWK test_WT_idx012695 test +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 STPAITLENPDIKYPLRLIDKEVVNHDTRRFRFALPSPEHILGLPVGQHIYLSARIDGNLVIRPYTPVSSDDDKGFVDLVIKVYFKDTHPKFPAGGKMAQYLESMKIGDTIEFRGPNGLLVYQGKGKFAIRPDKKSSPVIKTVKSVGMIAGGTGITPMLQVIRAIMKDPDDHTVCHLLFANQTEKDILLRPELEELRNEHSARFKLWYTVDRAPEAWDYSQGFVNEEMIRDHLPPPEEEPLVLMCGPPPMIQYACLPNLERVGHPKERCFAF test_MD_idx000889 test +3-aminopropanal C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNS(N)(=O)=O)C3)[C@H](C)[C@H]12 MELPNIMHPVAKLSTALAAALMLSGCMPGEIRPTIGQQMETGDQRFGDLVFRQLAPNVWQHTSYLDMPGFGAVASNGLIVRDGGRVLVVDTAWTDDQTAQILNWIKQEINLPVALAVVTHAHQDKMGGMGALHAAGIATYANALSNQLAPQEGLVAAQHSLTFAANGWVEPATAPNFGPLKVFYPGPGHTSDNITVGIDGTDIAFGGCLIKDSKAKSLGNLGDADTEHYAASARAFGAAFPKASMIVMSHSAPDSRAAITHTARMADKLR test_WT_idx012064 test +1-nitrobutane N=C(O)CC[C@H](N)C(=O)O MMRLRGSGMLRDLLLRSPAGVSATLRRAQPLVTLCRRPRGGGRPAAGPAAAARLHPWWGGGGWPAEPLARGLSSSPSEILQELGKGSTHPQPGVSPPAAPAAPGPKDGPGETDAFGNSEGKELVASGENKIKQGLLPSLEDLLFYTIAEGQEKIPVHKFITALKSTGLRTSDPRLKECMDMLRLTLQTTSDGVMLDKDLFKKCVQSNIVLLTQAFRRKFVIPDFMSFTSHIDELYESAKKQSGGKVADYIPQLAKFSPDLWGVSVCTVDGQRHSTGDTKVPFCLQSCVKPLKYAIAVNDLGTEYVHRYVGKEPSGLRFNKLFLNEDDKPHNPMVNAGAIVVTSLIKQGVNNAEKFDYVMQFLNKMAGNEYVGFSNATFQSERESGDRNFAIGYYLKEKKCFPEGTDMVGILDFYFQLCSIEVTCESASVMAATLANGGFCPITGERVLSPEAVRNTLSLMHSCGMYDFSGQFAFHVGLPAKSGVAGGILLVVPNVMGMMCWSPPLDKMGNSVKGIHFCHDLVSLCNFHNYDNLRHFAKKLDPRREGGDQRVKSVINLLFAAYTGDVSALRRFALSAMDMEQRDYDSRTALHVAAAEGHVEVVKFLLEACKVNPFPKDRWNNTPMDEALHFGHHDVFKILQEYQVQYTPQGDSDNGKENQTVHKNLDGLL test_WT_idx003466 test +glyceraldehyde [Mg+2] MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGAHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV test_MD_idx001435 test +l-tryptophan N=C(N)NCCC[C@H](N)C(O)=NCC(=O)O MATLRVSSLFASSSSSLHSNPSVFTKYQSSPKWAFSFPVTPLCSKRSKRIVHCIAGDTLGLTRPNESDAPKISIGAKDTAVVQWQGDLLAIGATENDMARDENSKFKNPLLQQLDSELNGLLSAASSEEDFSGKSGQSVNLRFPGGRITLVGLGSSASSPTSYHSLGQAAAAAAKSSQARNIAVALASTDGLSAESKINSASAIATGVVLGSFEDNRFRSESKKSTLESLDILGLGTGPEIERKIKYAEHVCAGVILGRELVNAPANIVTPAVLAEEAKKIASTYSDVISVNILDAEQCKELKMGAYLAVAAAATENPPYFIHLCFKTPTKERKTKLALVGKGLTFDSGGYNLKVGAGSRIELMKNDMGGAAAVLGAAKALGEIRPSRVEVHFIVAACENMISAEGMRPGDIVTASNGKTIEVNNTDAEGRLTLADALIYACNQGVEKIIDLATLTGAIMVALGPSVAGAFTPNDDLAREVVEAAEASGEKLWRMPMEESYWESMKSGSGDMINTGPGNGGAITGALFLKQFVDEKVQWLHLDVAGPVWSDEKKNATGYGVSTLVEWVLRN test_WT_idx003363 test +trans-3-tetradecenoyl-coa O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1 MAEVKLLGTWPSPFSYRVIWALKLKGIPYEYFEEDLSNKSPLLLQCNPVHKKIPVLIHGGKSICESIVILEYLEETWPQNPLMPDDPYERALARFWVKFLEEKGVAVWIMFFSSGEEKEKAVKDSLEMLKTIEEHALGKKKFFCGDKISLVDIAYGWMARWLEVLEEVAGVKLFEPQKFPRLHAWMKDFKDEPIIKENLPGHDEMLVYFKHKLQN test_WT_idx009115 test +atp O=CC(=O)O MSKPKVLVTRRWPESCESRLRESFHVVFNADDHPMSRDELKAALRDYDAVLPTVTDAIDADVLSVEPLRCKILGNFGVGFNHIDLDTARQRGIAVTNTPDVLTDCTADIAMLLMLAVARRGGEGEREVRSGRWTGWRPTHMLGTKVTGKILGLVGFGRIARAMAKKAHFGFDMPVIFYDPFPPPQDLIDALGAEQCGTLEEVLERADFVALHCPGSKENRHLINADRLARMKPQSYLVNTARGDVVDNEALIQALRNRRIRGAGLDVYEGEPRLNPGFLELDNVVLFPHLGSATEETRIAMGMRVIDNITAFFEGRPPRDKVT test_WT_idx005944 test +benzyl alcohol CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MNLEKFVDELPIPEVAEPVKKNPRQTYYEIAMEEVFLKVHSDLPPTKLWTYNGGLPGPTIKANRNEKVKVKWMNKLPLKHFLPVDHTIHAGHHDEPEVKTVVHLHGGVTPASSDGYPEAWFSRDFEATGPFFEREVYEYPNHQQACTLWYHDHAMALTRLNVYAGLAGFYLISDAFEKSLELPKDEYDIPLMIMDRTFQEDGALFYPSRPNNTPEDSDLPDPSIVPFFCGETILVNGKVWPYLEVEPRKYRFRILNASNTRTYELHLDNDATILQIGSDGGFLPRPVHHQSFSIAPAERFDVIIDFSAYENQTIVLKNKAGCGQEVNPETDANIMQFKVTRPLKGRAAKTLRPIFKPLPPLRPSRADNERTLTLTGTQDKYGRPILLLDNQFWNDPVTENPRLGSVEVWNIVNPTRGTHPIHLHLVQFRVIDRRPFDTDIYASTGEIVYTGPNEAPPLHEQGYKDTIQAHAGEVIRIIARFVPYSGRYVWHCHILEHEDYDMMRPMDIIQ test_MD_idx000447 test +syringaldazine C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYPPWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY test_MD_idx002696 test +cephalosporin c CCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MDLNSKKYQMLKELYVSFAENEVKPLATELDEEERFPYETVEKMAKAGMMGIPYPKEYGGEGGDTVGYIMAVEELSRVCGTTGVILSAHTSLGSWPIYQYGNEEQKQKFLRPLASGEKLGAFGLTEPNAGTDASGQQTTAVLDGDEYILNGSKIFITNAIAGDIYVVMAMTDKSKGNKGISAFIVEKGTPGFSFGVKEKKMGIRGSATSELIFEDCRIPKENLLGKEGQGFKIAMSTLDGGRIGIAAQALGLAQGALDETVKYVKERVQFGRPLSKFQNTQFQLADMEVKVQAARHLVYQAAINKDLGKPYGVEAAMAKLFAAETAMEVTTKAVQLHGGYGYTRDYPVERMMRDAKITEIYEGTSEVQRMVISGKLLK test_WT_idx007449 test +atp Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](O)[C@H]1O MIAAGAKSLLGLSMASPKGIFDSNSMSNSRSVVVVRACVSMDGSQTLSHNKNGSIPEVKSINGHTGQKQGPLSTVGNSTNIKWHECSVEKVDRQRLLDQKGCVIWVTGLSGSGKSTLACALNQMLYQKGKLCYILAGDNVRHGLNRDLSFKAEDRAENIRRVGEVAKLFADAGIICIASLISPYRTDRDACRSLLPEGDFVEVFMDVPLSVCEARDPKGLYKLARAGKIKGFTGIDDPYEPPLNCEISLGREGGTSPIEMAEKVVGYLDNKGYLQA test_MD_idx006049 test +penicillin g N#Cc1ccccn1 MVEYTNTFKVAAVQAQPVWFDAAKTVDKTVSIIAEAARNGCELVAFPEVFIPGYPYHIWVDSPLAGMAKFAVRYHENSLTMDSPHVQRLLDAARDHNIAVVVGISERDGGSLYMTQLIIDADGQLVARRRKLKPTHVERSVSGEGNGSDISVYDMPFARLGALNCWEHFQTLTKYAMYSMHEQVHVASWPGMSLYQPEVPAFGVDAQLTATRMYALEGQTFVVCTTQVVTPEAHEFFCENEEQRKLIGRGGGFARIIGPDGRDLATPLAEDEEGILYADIDLSAITLAKQAADPVGHYSRPDVLSLNFNQRRTTPVNTPLSTIHATHTFVPQFGALDGVRELNGADEQRALPSTHSDETDRATASI test_MD_idx007532 test +2-hydroxy-datp N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MSGDATRTLGKGSQPPGPVPEGLIRIYSMRFCPYSHRTRLVLKAKDIRHEVVNINLRNKPEWYYTKHPFGHIPVLETSQCQLIYESVIACEYLDDAYPGRKLFPYDPYERARQKMLLELFCKVPHLTKECLVALRCGRECTNLKAALRQEFSNLEEILEYQNTTFFGGTCISMIDYLLWPWFERLDVYGILDCVSHTPALRLWISAMKWDPTVCALLMDKSIFQGFLNLYFQNNPNAFDFGLC test_WT_idx007978 test +3-methylbenzaldehyde O=C([O-])/C=C(\CC(=O)C(=O)[O-])C(=O)[O-] MIIDVHGHYTTAPAALGAWRDLQIAGLKDPSKTPSVADLKISDDEIRETIETNQLRLMKERGSDLTIFSPRASFMAHHIGDFQTSSTWAAICNELCFRVSELFPDHFIPAAMLPQSPGVDPATCIPELVKCVEQYGNVGLNLNPDPSGGHWTSPPLSDKSWYPIYEKMVEYDIPAMIHVSTSCNSCFHTTGSHYLNADTTAFMQSLTSDLFKDFPTLKFLIPHGGGAVPYHWGRFRGLAQEMKKPLLEEHLLNNIYFDTCVYHQPGINLLTEVIPTKNILFASEMIGAVRGIDPQTGHYYDDTKRYIEATQNLTADEKHAVYEGNARRVFTRLDKALKAKGL test_MD_idx008280 test +nadph O=P([O-])([O-])OP(=O)([O-])[O-] MESKKFVYYFGGQKADGNRDMKELLGGKGANLAEMVNLGIPVPPGFTITTEVCGIYQRTKGLPQEVVEQVKANVRRVEADMGTKFGDVENPLLFSVRSGAAASMPGMMDTVLNLGMNKATAEAWIRRAPHLERFVYDSYRRFITMYADIVMQVGREDFEEAIGHMKEKRGTKFDTDLTAKDLKELTEEYLVLFQRKTGFPFPEDPMTQLFAAINAVFRSWGNPRAVVYRRLNNITGLLGTAVNVQAMVFGNINDRSATGVAFSRSPSTGENFFFGEYLVNAQGEDVVAGIRTPQQIGQSLSLRWAKGHGVSEEERRHRYPSMEETMPENYRLLCEIRAKLENHYRDMQDIEFTVQDGRLWMLQCRNGKRTIHAAVRVAIDMVREGLITKEEAVLRIDPLQVDHLMHPNIEPGAAKSNKPIGKGLAASPGAAVGQIVFDADSAKEWSARGKKVIMVRLETSPEDLAGMDAARGILTARGGMTSHAAVVARGMGKCCVSGCGDLVIKGKQFTLSGRVFREGDYITLDGSKGLIYAGQLKLQSPNLKGDFETILQWCREVKRLGVRANADTPNDATKARSFGAEGVGLCRTEHMFFEGSRIDAIREMILADTLEGRKAAIQKLLPVQRGDFLGIFRAMKGLPVTIRLLDPPLHEFVPHEDAAQAELAKKMNVSAEKIRNRVKSLHEMNPMLGHRGCRLGITYPEVYNMQVQAIMEAAVAVSKEGCKVVPEIMIPLVGKKEELTFTKQQAVKTAEETLAAAGQRVDYIVGTMIEVPRAAITADQIAEEADFFSFGTNDLTQMGCGFSRDDAGSFLRHYCSLGIYSKDPFESIDQEGVGELVRIAVQKGRRVKPMLKMGICGEHGGDPTTIGFCHKVGLNYVSCSPFRVPVATVAAAHAALKEKRQMEQKYKAIAAKL test_WT_idx010211 test +gossylic nitrile 1,1'-diacetate Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1 MDPPRASHLSPRKKRPRQTGALMASSPQDIKFQDLVVFILEKKMGTTRRAFLMELARRKGFRVENELSDSVTHIVAENNSGSDVLEWLQAQKVQVSSQPELLDVSWLIECIRAGKPVEMTGKHQLVVRRDYSDSTNPGPPKTPPIAVQKISQYACQRRTTLNNCNQIFTDAFDILAENCEFRENEDSCVTFMRAASVLKSLPFTIISMKDTEGIPCLGSKVKGIIEEIIEDGESSEVKAVLNDERYQSFKLFTSVFGVGLKTSEKWFRMGFRTLSKVRSDKSLKFTRMQKAGFLYYEDLVSCVTRAEAEAVSVLVKEAVWAFLPDAFVTMTGGFRQGKKMGHDVDFLITSPGSTEDEEQLLQKVMNLWEKKGLLLYYDLVESTFEKLRLPSRKVDALDHFQKCFLIFKLPRQRVDSDQSSWQEGKTWKAIRVDLVLCPYERRAFALLGWTGSRQFERDLRRYATHERKMILDNHALYDKTKRIFLKAESEEEIFAHLGLDYIEPWERNA test_MD_idx001602 test +1-penten-3-one O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O MQQQTGGRRRQIRRVVVATSNAGKVRELQGALAPLGWQCEGLGAVTLPEETGSTYEENAALKACAAAMATGLPALADDSGIEVLALGGQPGVYSARFGNVNSDVERNVLLLEKMRRHTDRRAKFVSVLVLAYPDGKLEEYRGEVTGQLLEGPRGESGFGYDPLFLPDGSELSMGEMTLEQKQAISHRGQALAALLAAHGA test_WT_idx012362 test +utp CC(=O)OP(=O)(O)O MSNVLIFNVGSSSLTYKVFCSDNIVCSGKSNRVNVTGTEKPFIEHHLNGQIIKIETPILNHPQAAKLIIQFLKENHISIAFVGHRFVHGGSYFKKSAVIDEVVLKELKECLPLAPIHNPSSFGVIEISMKELPTTRQYVAIDTAFHSTISQAERTYAIPQPYQSQYLKFGFHGLSYEYVINSLKNVIDVSHSKIIACHLGTGGSSCCGIVNGKSFDTSMGNSTLAGLVMSTRCGDIDPTIPIDMIQQVGIEKVVDILNKKSGLLGVSELSSAMADILHEIETRGPKAKTCQLAFDVYIKQLAKTIGGLMVEIGGLDLLVFTDGIGLEVWQVRKAICDKMKFLGIELDDSLNEKSMGKKIEFLTMPSSKVQVCVAPNDEELVILQKGKELFQF test_MD_idx006294 test +acetoin CC(=O)C(=O)[O-] MKNNGGARVVVIGAGFVGASYVFALMNQGIADEIVLIDANESKAIGDAMDFNHGKVFAPKPVDIWHGDYDDCRDADLVVICAGANQKPGETRLDLVDKNIAIFRSIVESVMASGFQGLFLVATNPVDILTYATWKFSGLPHERVIGSGTILDTARFRFLLGEYFSVAPQNVHAYIIGEHGDTELPVWSQAYIGVMPIRKLVESKGEEAQKDLERIFVNVRDAAYQIIEKKGATYYGIAMGLARVTRAILHNENAILTVSAYLDGLYGERDVYIGVPAVINRNGIREVIEIELNDDEKNRFHHSAATLKSVLARAFTR test_WT_idx000601 test +atp O=C(O)CCC(=O)C(=O)O MASQSSVAVISSAAARGESFPDSKKPIGSVRFQQPLRLSFSYCKSGNMSSRICAMAKPNDAETLSSSVDMSLSPRVQSLKPSKTMVITDLAATLVQSGVPVIRLAAGEPDFDTPKVVAEAGINAIREGFTRYTLNAGITELREAICRKLKEENGLSYAPDQILVSNGGKQSLLQAVLAVCSPGDEVIIPAPYWVSYTEQARLADATPVVIPTKISNNFLLDPKDLESKLTEKSRLLILCSPSNPTGSVYPKSLLEEIARIIAKHPRLLVLSDEIYEHIIYAPATHTSFASLPDMYERTLTVNGFSKAFAMTGWRLGYLAGPKHIVAACSKLQGQVSSGASSIAQKAGVAALGLGKAGGETVAEMVKAYRERRDFLVKSLGDIKGVKISEPQGAFYLFIDFSAYYGSEAEGFGLINDSSSLALYFLDKFQVAMVPGDAFGDDSCIRISYATSLDVLQAAVEKIRKALEPLRATVSV test_MD_idx005824 test +mg2+ N=C(N)NCCC[C@H](N)C(=O)O MDGLVAQCSARLLQQEKEIKSLTAEIDRLKNCGHLEDSPSLDQLREENLKLKYRLNILQRSLQAEKRRRPTKNMININSRLQDVFGCAIKAAYPDLDNPPLVVTPSQQPKFGDYQCNSAMGISQMLKAKEQKVNPRGIAENITKHLPNNEYIDRVEIAGPGFINVHLRKDFVSEQLTNLLVNGIQLPALGENKKVIVDFSSPNIAKEMHVGHLRSTIIGESMSRLFEFAGYDVLRLNHVGDWGTQFGMLIAHLQDQFPDYLTVSPPIGDLQAFYKESKKRFDTEEEFKKRAYQCVVSLQSKDPDFIKAWNLICDVSRAEFNKIYDALDITLIERGESFYQDRMKDIVKEFEDKGYVQVDDGRKIVFVPGCSIPLTIVKSDGGFTYDTSDLAAIKQRLFEEKANKIIYVVDNGQAVHFQTIFAAAQMIGWYDPKVTQVTHVGFGVVLGEDKKKFKTRSGETVRLVDLLGEGLKRSMDKLKEKERDKVLTEEELTAAQTSIAYGCIKSADLSHNRLNDYIFSFDKMLDDRGNTAAYLLYAFTRIRSIARLANVDEEMLQKAARETKIVLDHEKEWKLGRCILRFPEILQKMLDDLFLHTLYDYIYELATTFTEFYDSCYCVEKDRQTGKVLKVNMWRMLLCEAVAAVMAKGFDILGIKPVQRM test_MD_idx002416 test +atp O=C(O)C(=O)COP(=O)(O)O MSLPVVLIADKLAPSTVAALGDQVEVRWVDGPDRDKLLAAVPEADALLVRSATTVDAEVLAAAPKLKIVARAGVGLDNVDVDAATARGVLVVNAPTSNIHSAAEHALALLLAASRQIPAADASLREHTWKRSSFSGTEIFGKTVGVVGLGRIGQLVAQRIAAFGAYVVAYDPYVSPARAAQLGIELLSLDDLLARADFISVHLPKTPETAGLIDKEALAKTKPGVIIVNAARGGLVDEAALADAITGGHVRAAGLDVFATEPCTDSPLFELAQVVVTPHLGASTAEAQDRAGTDVAESVRLALAGEFVPDAVNVGGGVVNEEVAPWLDLVRKLGVLAGVLSDELPVSLSVQVRGELAAEEVEVLRLSALRGLFSAVIEDAVTFVNAPALAAERGVTAEICKASESPNHRSVVDVRAVGADGSVVTVSGTLYGPQLSQKIVQINGRHFDLRAQGINLIIHYVDRPGALGKIGTLLGTAGVNIQAAQLSEDAEGPGATILLRLDQDVPDDVRTAIAAAVDAYKLEVVDLS test_WT_idx006037 test +geranylgeranyl diphosphate O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MEKGDTHILVFPFPAQGHINPLLQLSKHLIAKGIKVSLVTTLHVSNHMQLQGAYSNSVKIEVISDGSEDRLETDTMRQYLDRFRQKMTKNLEDFLQKAMVSSNPPKFIIYDSTMPWVLEVAKEFGLDRAPFYTQSCALNSINYHVLHGQLKLPPETPTISLPSMPLLRPSDLPAYDFDPASTDTIIDLLTSQYSNIQDANLLFCNTFDKLEGEIIQWMETLGRPVKTVGPTVPSAYLDKRVENDKHYGLSLFKPNEDVCLKWLDSKPSGSVLYVSYGSLVEMGEEQLKELALGIKETGKFFLWVVRDTEAEKLPPNFVESVAEKGLVVSWCSQLEVLAHPSVGCFFTHCGWNSTLEALCLGVPVVAFPQWADQVTNAKFLEDVWKVGKRVKRNEQRLASKEEVRSCIWEVMEGERASEFKSNSMEWKKWAKEAVDEGGSSDKNIEEFVAMLKQT test_MD_idx005366 test +gallate OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O MGVDPLWYKDAVIYQLHVRSFYDANDDGYGDFEGLRQKLPYLEALGVNTLWLMPFFQSPLRDDGYDISDYYQILPVHGSLEDFKRFLDEAHEMGLRVIVELVLNHTSIDHPWFQEARKPGSPMRDWYVWSDTPEKYKGVRVIFQDFETSNWTFDPVAGAYYWHRFYHHQPDLNWDNPEVEKAMQEVMFFWADLGVDGFRLDAIPYLYEREGTSCENLPETIAAVKRLRAALEKRYGPGKILLAEANMWPEETLPYFGEGDGVHMAYNFPLMPRIFMALRREDRRPIEAMLQETEGIPESAQWALFLRNHDELTLEKVTEEEREFLWEIYAPDPRFRINLGIRRRLMPLLGGDRRRYELLQALLLTLKGSPILYYGDEIGMGDNPFLGDRNGVRTPMQWYADRNAGFSRAPYHRLFLPPVSEGPYSYHFVNVEAQQDNPHSLLNFNRRLLALRKRYAQVFGQGTLTLLPVENRRILAYLRTYGEERLLVVANLSRYTQAFHLPLEAFQGLVPIELFSQNPFPPVTQPLYPMTLGPHGFTLFALALPETIRVSAPDWAEEVTPEMLPQVPMEEGLESLFVETMADERARAAFLKALVQWLGERSWLALKPQRGELYDALRFQKTSPLYLTLLQLEHHGRTLVFLPLAWDAEERESSGAFARTRPREGYLYELSQDAGFYALLLRRLKEGFQGRSLKAYYRGEHRGPVPEELTLLRPGLAAGDGVWLQLGLVQDGGLNRTLETLPRLDLPWILPPEGQLVWERGRERRVLALTGPLPEGKPQEAFALVQTLAAEGLARLRGQRLEEGGAGLLVEALRELESLARLLGVRLALLHQRLKQVEGEGEGVPLLGRGLGAFLEVSGELYLLALGPRGWGSPLEDLARMAYDLERAVELAWESLGEEEEGMSQAVGAFVVEALLGAYQDTVPEPLDLEAWPGVMASWAEVQLQREERSIRLRILRRWKERAR test_WT_idx013709 test +2,6-dichloroindophenol CCCCCCCCCC(=O)CC(O)=N[C@H]1CCOC1=O MTNIAKAQPKLYVMDNGRMRMDKNWMIAMHNPATIANPNAPTEFIEFPIYTVLIDHPEGKILFDTSCNPDSMGAQGRWGEATQSMFPWTASEECYLHNRLEQLKVRPEDIKFVIASHLHLDHAGCLEMFTNATIIVHEDEFSGALQTYARNQTEGAYIWGDIDAWIKNNLNWRTIKRDEDNIVLAEGIKILNFGSGHAWGMLGLHVQLPEKGGIILASDAVYSAESYGPPIKPPGIIYDSLGFVRSVEKIKRIAKETNSEVWFGHDSEQFKRFRKSTEGYYE test_WT_idx010603 test +beta-d-glucose 1-phosphate N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MAEVKLLGTWPSPFSYRVIWALKLKGIPYEYFEEDLSNKSPLLLQCNPVHKKIPVLIHGGKSICESIVILEYLEETWPQNPLMPDDPYERALARFWVKFLEEKGVAVWIMFFSSGEEKEKAVKDSLEMLKTIEEHALGKKKFFCGDKISLVDIAYGWMARWLEVLEEVAGVKLFEPQKFPRLHAWMKDFKDEPIIKENLPGHDEMLVYFKHKLQN test_WT_idx009153 test +2-oxoisocaproate CCCCCCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1 MDQSKTNQNNQHSVAESAQLKSDETANQPKVEEESSVKQDVQPSKNVNQQDVATQSNERENNDIKGESQTLKASNQHTQSSNSHNQSIGTKDSDSEELDQPLVKLQKPSNDSTYQTQSKAKQDSSKQLPQEKTTKHQIQTTENEQTTNVDSKKANDTQDARQHTQEPKNDTSTSQKNHHQVATKEQSNRSTTRETQKQSANSNQNHQSTHQAQFKNQYPVVFVHGFLGFTGDNQFSLAPKYWGGTKYNIDRNLTNEGYNVHEANIGAFSSNYDRAVELYYYVKGGRVDYGAAHAAKYGHHRYGRTYKGIMRDWEPGKKIHFIGHSMGGQTIRQMEEFLRNGNQEEIEYQRQHGGTISDLFTGGKDNMVASITTLGTPHNGTPAADKIGTRKLVKETINRIGRLSGGKDVDIDLGFSQWGLKQQPNESYIDYAERVSKSKIWNTEDQAVNDLTTQGAEKINQQTSLNPNIVYTTYTGSATHTGPLGNELPNSSEILLLNLTSCIIGKDANKEIRPNDGVVPVISSQHPSNQTFKKVDDHTPATDKGVWQVRPVQHDWDHLDLVGMDAFDLTHTGRELGQFYLGIMDNIMRIEEADGITNK test_WT_idx010286 test +n(omega)-(l-arginino)succinate CC(O)=N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O MSSSTSQTTSRAGRLTLPVEKGMDAQVAELLERLQADAVRNSDGTELPEIVNKLATKIYQTYFVGRGDQDWAQTHPRELTRIYLMSERTPALADGELSIDLMTNWFVDQVYPDTDCDVERWWQVIDRTTGDVIAPGAWHVDPADLSVTMDQAQAGHVYTVGFLAVQRWDPTQMYNYLTNGWADDPQRIKESPYDIRYPQTWQHVRHALDQWLADNPQVDVVRFTTFFYHFTLVYGSDGTERFVDWFGYSASVSVPAMEAFEKRFGYPLQAEDFIDEGWYNSPFRVPRKSFRDWVSFQHEFVTSRMAELVEQVHAAGREAMMFLGDNWIGTEPYGPHFAHTGIDAVVGSVGSGATCRMISDIPGVRYTEGRLLPYFFPHVFYPGGDPVTEANASWLAARRAIVRSPLDRIGYGGYLSLAVQHPEFVDRMEEIVNEFRAIHAAAAGQRPIATGPRVAIVNCWGALRSWQTHMVAHALHYRQAYSYLGVLESLSGLPLQVDFLSFDDIRNGVPEGVEVLINVGAAGTAFSGGSEWADERVTSAVRRFVAAGGGLVGVGDPTAHPARGAVYQLSDVLGVDRELGWGLSTHRPMHTSDHHFVTLDLSSRLDVGEGTPDVFCASATTTVLAAHHEQVDLAVNQFGCGRAVYLAGLPYSSQNARLLHRALAWAGHREDAFTTWTSSDVRAEVAVYPHSDRLLVINNSLDQVTTTVSTPTTVREVHMEAAGHLWFDLELHPLDIPG test_WT_idx008682 test +fad N[C@@H](CCC(=O)O)C(=O)O MKIQHIIHENQLGLLFQQGSFGLEKESQRVTADGAIVTTPHPAVFGNRRYHPYIQTDFAESQLELITPPTKKLEDTFRWLSVIHEVVQRSLPEEEYIFPLSMPAGLPAEEQIRVAQLDNPEDVAYREYLVKIYGKNKQMVSGIHYNFQLSPDLITRLFRLQNEYQSAVDFQNDLYLKMAKNFLRYQWILLYLLAATPTVESAYFKDGSPLAKGQFVRSLRSSQYGYVNDPEINVSFDSVEKYVESLEHWVSTGKLIAEKEFYSNVRLRGAKKAREFLTTGIQYLEFRLFDLNPFEIYGISLKDAKFIHVFALFMIWMDHTADQEEVELGKARLAEVAFEHPLEKTAYAVEGELVLLELLSMLEQIGAEPELFEIVKEKLTQFTDPSKTVAGRLVRAIEQAGSDQQLGAQLAQQYKAQAFERFYALSAFDNMELSTQALLFDVIQKGIHTEILDENDQFLCLKYGDHIEYVKNGNMTSHDSYISPLIMENKVVTKKVLQKAGFNVPQSVEFTSLEKAVASYALFENRAVVIKPKSTNYGLGITIFQQGVQNREDFAKALEIAFREDKEVMVEDYLVGTEYRFFVLGDETLAVLLRVPANVVGDSVHSVAELVAMKNDHPLRGDGSRTPLKKIALGEIEQLQLKEQGLTIDSIPAKDQLVQLRANSNISTGGDSIDMTDEMHESYKQLAVGITKAMGAAVCGVDLIIPDLKQPATPNLTSWGVIEANFNPMMMMHIFPYAGKSRRLTQNVIKMLFPELE test_WT_idx004634 test +p-nitrobenzaldehyde Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNAELAIARETKEIVETEVKLRSSIPV test_MD_idx001423 test +neurotensin OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O MEKRKIILDCDPGHDDAIAIMMAAKHPAIDLLGITIVAGNQTLDKTLINGLNVCQKLEINVPVYAGMPQPIMRQQIVADNIHGETGLDGPVFEPLTRQAESTHAVKYIIDTLMASDGDITLVPVGPLSNIAVAMRMQPAILPKIREIVLMGGAYGTGNFTPSAEFNIFADPEAARVVFTSGVPLVMMGLDLTNQTVCTPDVIARMERAGGPAGELFSDIMNFYLKTYFENYGLAGGPVHDATCIGYLINPDGIKTQEMYVEVDVNSGPCYGRTVCDELGVLGKPANTKVGITIDTDWFWGLVEECVRGYIKTH test_MD_idx007172 test +nadph N[C@H]1[C@H](O)[C@@H](COP(=O)(O)O)OC(O)[C@@H]1O MLLSKKSEYKTLSTVEHPQYIVFCDFDETYFPHTIDEQKQQDIYELEDYLEQKSKDGELIIGWVTGSSIESILDKMGRGKFRYFPHFIASDLGTEITYFSEHNFGQQDNKWNSRINEGFSKEKVEKLVKQLHENHNILLNPQTQLGKSRYKHNFYYQEQDEINDKKNLLAIEKICEEYGVSVNINRCNPLAGDPEDSYDVDFIPIGTGKNEIVTFMLEKYNLNTERAIAFGDSGNDVRMLQTVGNGYLLKNATQEAKNLHNLITDSEYSKGITNTLKKLIGS test_WT_idx010869 test +nadph CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C MNSKQQTVRLSDGHFIPVLGFGTYAPREVPKSKALEATKIAIDAGFRHIDSAAVYQNEKEVGLAIRSKIADGTVKREDIFYTSKVWCTFNHPERVQVCLEQSLKQLQLEYVDLYLIHFPMALKPEEDLKAKDENEKLLFDVVDICDTWKAMEKCKDAGLAKSIGVSNFNRRQLEKILNKPGLKHRPVCNQVECHPYLNQRKLLDFCKSKDIVLVAYSALGSHRETRCVDKSLPVLLADPVLCAIAKKYNWTPALIALRYQLERGVVVLAKSFTEKRIKENMQVFEFQLTSEDMKVLDGLNKNIRYMSGSRFQGHPDFPFLDEY test_WT_idx000891 test +nadph C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MSSSAASPLFAPGEDCGPAWRAAPAAYDTSDTHLQILGKPVMERWETPYMHSLAAAAASRGGRVLEVGFGMAIAASRVQQAPIKEHWIIECNDGVFQRLQNWALKQPHKVVPLKGLWEEEAPTLPDGHFDGILYDTYPLSEETWHTHQFNFIKTHAFRLLKPGGILTYCNLTSWGELMKSKYTDITAMFEETQVPALLEAGFQRENICTEVMALVPPADCRYYAFPQMITPLVTKH test_WT_idx002051 test +penicillin g N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MPKLIKERVPTPERPVEERIKDFKEVNLGYTFELAKKEAERCLQCPPEYAPCIKGCPVHINIPAFIAKIKEGDIKGALRIIWNDNTLPAITGRVCPQEDQCEGACVVGKVGDPVNIGKLERFVADYAREHGIEEELLREFTEKCDGSKGKVAVVGAGPAGLTCAGELAKMGYKVTIFEALHKPGGVLAYGIPEFRLPKEILDHELKKLKMLGVEIRTDHVVGKTVTLDELLQEYDAVFIGTGAGTPKLLNIPGILLDRIYSANEFLTRINLMKAYEFPEYDTPIAVGKKVIVIGAGNTAMDAARSALRLGAEVTIAYRRGREDMTAREEEIKHAEEEGVKFEFFLQPVEFIGDENGRVKAVKFERTKPLEERDSKGKRKIVGTGEYVTLEADTVIIAIGLEPNKIITEDGRLKTNPDGTIVVDENLMTSIPGVFAGGDAIRGEATVILAMGDGKRAAKAIDEYIRRKRGQNS test_WT_idx007493 test +benzo[a]pyrene-7,8-diol O=C(O)[C@H]1CSC(c2nc3ccc(O)cc3s2)=N1 MEDAKNIKKGPAPFYPLEDGTAGEQLHKAMKRYALVPGTIAFTDAHIEVNITYAEYFEMSVRLAEAMKRYGLNTNHRIVVCSENSLQFFMPVLGALFIGVAVAPANDIYNERELLNSMNISQPTVVFVSKKGLQKILNVQKKLPIIQKIIIMDSKTDYQGFQSMYTFVTSHLPPGFNEYDFVPESFDRDKTIALIMNSSGSTGLPKGVALPHRTACVRFSHARDPIFGNQIIPDTAILSVVPFHHGFGMFTTLGYLICGFRVVLMYRFEEELFLRSLQDYKIQSALLVPTLFSFFAKSTLIDKYDLSNLHEIASGGAPLSKEVGEAVAKRFHLPGIRQGYGLTETTSAILITPEGDDKPGAVGKVVPFFEAKVVDLDTGKTLGVNQRGELCVRGPMIMSGYVNNPEATNALIDKDGWLHSGDIAYWDEDEHFFIVDRLKSLIAYKGYQVAPAELESILLQHPNIFDAGVAGLPDDDAGELPAAVVVLEHGKTMTEKEIVDYVASQVTTAKKLRGGVVFVDEVPKGLTGKLDARKIREILIKAKKGGKSKL test_MD_idx003609 test +hydrogen peroxide CC=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MAQTFELELPEFEYLTYRVEDGMGIVTISRPQALNALNQDLLIELASVTEVITQDPEVKVAIFTGEGKAFVAGADIAQIASLQDVFAAREFAIMGQSVFNEIAALPVPSIAAINGYALGGGLELALACDLRVASRNAKLGLPEVGLGIIPGFGGTQRLPRLVGRGRALDLIFTGRHVPAEEALGLGLVNRVGEDALQTAKELAAAILKNGPVALALAKEAVGRGENLDLQEALEVEADLFGLACATQDMREGTRAFLEKRPAQFKGE test_WT_idx012968 test +n-acetyl-l-tryptophan methyl ester Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O MSAVMTPAGFTDYKVADITLAAWGRRELIIAESEMPALMGLRRKYAGQQPLKGAKILGCIHMTIATGVLIETLVALGAEVRWSSCNIFSTQDQAAAAIAAAGIPVFAWKGETEEEYEWCIEQTILKDGQPWDANMVLDDGGDLTEILHKKYPQMLERIHGITEETTTGVHRLLDMLKNGTLKVPAINVNDSVTKSKNDNKYGCRHSLNDAIKRGTDHLLSGKQALVIGYGDVGKGSSQSLRQEGMIVKVAEVDPICAMQACMDGFEVVSPYKNGINDGTEASIDAALLGKIDLIVTTTGNVNVCDANMLKALKKRAVVCNIGHFDNEIDTAFMRKNWAWEEVKPQVHKIHRTGKDGFDAHNDDYLILLAEGRLVNLGNATGHPSRIMDGSFANQVLAQIHLFEQKYADLPAAEKAKRLSVEVLPKKLDEEVALEMVKGFGGVVTQLTPKQAEYIGVSVEGPFKPDTYRY test_MD_idx007179 test +l-alanine O=c1nc([O-])ccn1[C@@H]1O[C@H](COP(=O)([O-])OP(=O)(O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O.[Na+].[Na+] MFKISIILPTYNVEQYIARAIESCINQTFKDIEIIVVDDCGNDNSINIAKEYSKKDKRIKIIHNEKNLGLLRARYEGVKVANSPYIMFLDPDDYLELNACEECIKILDEQDEVDLVFFNAIVESNVISYKKFDFNSGFYSKKEFVKKIIAKKNLYWTMWGKLIRKKLYLEAFASLRLEKDVKINMAEDVLLYYPMLSQAQKIAYMNCNLYHYVPNNNSICNTKNEVLVKNNIQELQLVLNYLRQNYILNKYCSVLYVLIKYLLYIQIYKIKRTKLMVTLLAKINILTLKILFKYKKFLKQC test_WT_idx008875 test +l-serine O=C(O)[C@@H]1CCN1 MDAESIEWKLTANLRNGPTFFQPLADSIEPLQFKLIGSDTVATAFPVFDTKYIPDSLINYLFKLFNLEIESGKTYPQLHSLTKQGFLNYWFHSFAVVVLQTDEKFIQDNQDWNSVLLGTFYIKPNYAPRCSHNCNAGFLVNGAHRGQKVGYRLAQVALNWAPLLGYKYSIFNLVFVTNQASWKIWDKLNFQRIGLVPHAGILNGFSEPVDAIIYGKDLTKIEPEFLSME test_MD_idx005063 test +nadp+ CCCCCC(O)=N[C@H]1CCOC1=O MANVIKARPKLYVMDNGRMRMDKNWMIAMHNPATIHNPNAQTEFVEFPIYTVLIDHPEGKILFDTSCNPNSMGPQGRWAESTQQMFPWTATEECYLHNRLEQLKVRPEDIRYVVASHLHLDHAGCLEMFTNATIIVHEDEFNGALQCYARNQKEGAYIWADIDAWIKNNLQWRTVKRHEDNILLAEGVKVLNFGSGHAWGMLGLHVELPETGGIILASDAIYTAESYGPPIKPPGIIYDSLGYMNTVERIRRIAQETKSQVWFGHDAEQFKKFRKSTEGYYE test_WT_idx010623 test +d-galactose Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MKIVIAPDSYKESLSASEVAQAIEKGFREIFPDAQYVSVPVADGGEGTVEAMIAATQGAERHAWVTGPLGEKVNASWGISGDGKTAFIEMAAASGLELVPAEKRDPLVTTSRGTGELILQALESGATNIIIGIGGSATNDGGAGMVQALGAKLCDANGNEIGFGGGSLNTLNDIDISGLDPRLKDCVIRVACDVTNPLVGDNGASRIFGPQKGASEAMIVELDNNLSHYAEVIKKALHVDVKDVPGAGAAGGMGAALMAFLGAELKSGIEIVTTALNLEEHIHDCTLVITGEGRIDSQSIHGKVPIGVANVAKKYHKPVIGIAGSLTDDVGVVHQHGIDAVFSVLTSIGTLDEAFRGAYDNICRASRNIAATLAIGMRNAG test_WT_idx002601 test +nadh CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MSFRLQPAPPARPNRCQLFGPGSRPALFEKMAASAADVINLDLEDSVAPDDKAQARANIIEAINGLDWGRKYLSVRINGLDTPFWYRDVVDLLEQAGDRLDQIMIPKVGCAADVYAVDALVTAIERAKGRTKPLSFEVIIESAAGIAHVEEIAASSPRLQAMSLGAADFAASMGMQTTGIGGTQENYYMLHDGQKHWSDPWHWAQAAIVAACRTHGILPVDGPFGDFSDDEGFRAQARRSATLGMVGKWAIHPKQVALANEVFTPSETAVTEAREILAAMDAAKARGEGATVYKGRLVDIASIKQAEVIVRQAEMISA test_WT_idx012847 test +adp O=C([O-])O MWNSRKVGVLGGGQLGRMLVESANRLNIQVNVLDADNSPAKQISAHDGHVTGSFKEREAVRQLAKTCDVVTAEIEHVDTYALEEVASEVKIEPSWQAIRTIQNKFNQKEHLRKYGIPMAEHRELVENTPAELAKVGEQLGYPLMLKSKTMAYAGRGNFRVNSQDDIPEALEALKDRPLYAEKWAYFKMELAVIVVKTKDEVLSYPTVETVQEDSICKLVYAPARNVSDAINQKAQELARKAVAAFDGKGVFGVEMFLLEDDSIMLCEIASRIHNSGHYTIEGCALSQFDAHLRAILDLPIPAQSLEIRQPSIMLNIIGGAAPDTHLQAAECALSIPNASIHLYSKGAAKPGRKMGHITVTAPTMHEAETHIQPLIDVVDRIRAQRTDIKTQPAPSGPSKPAPSVAVVMGSDSDLKTLVPGLKLLRDYFGIHPAVDITSAHRTPTFMAEYSAGAAARGIKVIIAAAGGAAHLPGMAAAHTALPVIGVPVKGSSLDGVDSLYSIVQMPRGVPVATVGINNSINAALLAARILGAFDPAIQRKVEAYAEQARAENMELKGTKMQELGWEKYFEQM test_MD_idx009316 test +d-tyrosine O=C=O MSPQTETKASVGFKAGVKDYKLTYYTPEYETKDTDILAAFRVTPQPGVPPEEAGAAVAAESSTGTWTTVWTDGLTSLDRYKGRCYHIEPVAGEESQFIAYVAYPLDLFEEGSVTNMFTSIVGNVFGFKALRALRLEDLRIPPAYVKTFQGPPHGIQVERDKLNKYGRPLLGCTIKPKLGLSAKNYGRAVYECLRGGLDFTKDDENVNSQPFMRWRDRFLFCAEAIYKAQAETGEIKGHYLNATAGTCEEMIKRAVFARELGVPIVMHDYLTGGFTANTSLAHYCRDNGLLLHIHRAMHAVIDRQKNHGMHFRVLAKALRMSGGDHIHAGTVVGKLEGEREITLGFVDLLRDDFVEKDRSRGIYFTQDWVSLPGVIPVASGGIHVWHMPALTEIFGDDSVLQFGGGTLGHPWGNAPGAVANRVALEACVQARNEGRDLAREGNEIIREACKWSPELAAACEVWK test_WT_idx012674 test +nadh Cc1cc(=O)oc2c(F)c(OP(=O)(O)O)c(F)cc12 MPPSPLDDRVVVALSRPVRPQDLNLCLDSSYLGSANPGSNSHPPVIATTVVSLKAANLTYMPSSSGSARSLNCGCSSASCCTVATYDKDNQAQTQAIAAGTTTTAIGTSTTCPANQMVNNNENTGSLSPSSGVGSPVSGTPKQLASIKIIYPNDLAKKMTKCSKSHLPSQGPVIIDCRPFMEYNKSHIQGAVHINCADKISRRRLQQGKITVLDLISCREGKDSFKRIFSKEIIVYDENTNEPSRVMPSQPLHIVLESLKREGKEPLVLKGGLSSFKQNHENLCDNSLQLQECREVGGGASAASSLLPQPIPTTPDIENAELTPILPFLFLGNEQDAQDLDTMQRLNIGYVINVTTHLPLYHYEKGLFNYKRLPATDSNKQNLRQYFEEAFEFIEEAHQCGKGLLIHCQAGVSRSATIVIAYLMKHTRMTMTDAYKFVKGKRPIISPNLNFMGQLLEFEEDLNNGVTPRILTPKLMGVETVV test_WT_idx010811 test +beta-apo-8'-carotenal Cc1cc(=O)oc2cc(N=C(O)C(Cc3ccccc3)N=C(O)C(C)N=C(O)C(C)N)ccc12 CGVPAIQPVLSGLSRIVNGEEAVPGSWPWQVSLQDKTGFHFCGGSLINENWVVTAAHCGVTTSDVVVAGEFDQGSSSEKIQKLKIAKVFKNSKYNSLTINNDITLLKLSTAASFSQTVSAVCLPSASDDFAAGTTCVTTGWGLTRYTNANTPDRLQQASLPLLSNTNCKKYWGTKIKDAMICAGASGVSSCMGDSGGPLVCKKNGAWTLVGIVSWGSSTCSTSTPGVYARVTALVNWVQQTLAAN test_WT_idx011535 test +(s)-1-indanol O=C(O)C(=O)CC1(C(=O)O)C=CC(O)C=C1 MASQSSVAVISSAAARGESFPDSKKPIGSVRFQQPLRLSFSYCKSGNMSSRICAMAKPNDAETLSSSVDMSLSPRVQSLKPSKTMVITDLAATLVQSGVPVIRLAAGEPDFDTPKVVAEAGINAIREGFTRYTLNAGITELREAICRKLKEENGLSYAPDQILVSNGAKQSLLQAVLAVCSPGDEVIIPAPYWVSYTEQARLADATPVVIPTKISNNFLLDPKDLESKLTEKSRLLILCSPSNPTGSVYPKSLLEEIARIIAKHPRLLVLSDEIYEHIIYAPATHTSFASLPDMYERTLTVNGFSKAFAMTGWRLGYLAGPKHIVAACSKLQGQVSSGASSIAQKAGVAALGLGKAGGETVAEMVKAYRERRDFLVKSLGDIKGVKISEPQGAFYLFIDFSAYYGSEAEGFGLINDSSSLALYFLDKFQVAMVPGDAFGDDSCIRISYATSLDVLQAAVEKIRKALEPLRATVSV test_WT_idx009486 test +h2o2 N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MHIGLVGLGRMGLNLALNMLDHGHEVRGYDIIKATVDKAAAQGIKGAYSLEELAGQLKTPRLVWLMIPAGKAVDEVIEQLAPLLAPGDIIVDGGNSHYRDTLRRYKFLKEKGIHLVDSGTSGGVEGARHGACCMVGAEDEVFAYLEPLFKDITVPGGYLHTGPPGSGHYVKMVHNGIEYGMMQAIGEGMEVLAGAPFKLDLKEVARVWRHGSVIRGWLMDLMEKALAKDNTLDGIKDIAYSSGEGLWTIEEALRLKVPAPVITAALLMRYRSEQEESFATKVVAALRHEFGGHDVARK test_MD_idx003064 test +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKIVLVLYDAGKHAADEEKLYGCTENKLGIANWLKDQGHELITTSDKEGETSELDKHIPDADIIITTPFHPAYITKERLDKAKNLKLVVVAGVGSDHIDLDYINQTGKKISVLEVTGSNVVSVAEHVVMTMLVLVRNFVPAHEQIINHDWEVAAIAKDAYDIEGKTIATIGAGRIGYRVLERLLPFNPKELLYYAYQALPKEAEEKVGARRVENIEELVAQADIVTVNAPLHAGTKGLINKELLSKFKKGAWLVNTARGAICVAEDVAAALESGQLRGYGGDVWFPQPAPKDHPWRDMRNKYGAGNAMTPHYSGTTLDAQTRYAEGTKNILESFFTGKFDYRPQDIILLNGEYVTKAYGKHDKK test_MD_idx003892 test +nad+ O=C(O)[C@H]1CCCN1 MRVVVIGAGVIGLSTALCIHERYHSVLQPLDVKVYADRFTPFTTTDVAAGLWQPYTSEPSNPQEANWNQQTFNYLLSHIGSPNAANMGLTPVSGYNLFREAVPDPYWKDMVLGFRKLTPRELDMFPDYRYGWFNTSLILEGRKYLQWLTERLTERGVKFFLRKVESFEEVARGGADVIINCTGVWAGVLQPDPLLQPGRGQIIKVDAPWLKNFIITHDLERGIFNSPYIIPGLQAVTLGGTFQVGNWNEINNIQDHNTIWEGCCRLEPTLKDAKIVGEYTGFRPVRPQVRLEREQLRFGSSNTEVIHNYGHGGYGLTIHWGCALEVAKLFGKVLEERNLLTMPPSHL test_MD_idx004568 test +nadph N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1 MNAIILAAGFGSRLMPLTKDQPKCMVEYKNKKIIDYEIEALKSAGINEIAVVGGYLNDVLKNYLNKYDIEHFFINSKYDKTNMVHTFFCAKDFMLKCIEEKQDLIISYADIVYFQDCVQKLINAKEELAIVVDKSWCKLWSKRFANPLEDAETLKMTNGYIIELGKKANAYDEIEAQYIGLFKFSYQFLSEVIAFYEMLDRDILYDNKNFENMYMTSFLQALIEKYNNAKAVEIDGNWCEIDFMSDLEVQIEK test_WT_idx010054 test +lipoamide O[C@@H]1CCc2ccccc21 MDIDRLFSVKGMNAVVLGASSGIGKAIAEMFSEMGGKVVLSDIDEEGLKRLSDSLRSRGHEVNHMKCDITDLNQVKKLVNFSLSVYGNVDALYVTPSINVRKSIENYTYEDFEKVINVNLKGNFMVVKEFLSVMKNNKGGGSVVLFSSIRGTVVEPGQSVYAMTKAGIIQLAKVAAAEYGKYNIRVNVIAPGVVDTPLTRQIKSDPEWFKAYTEKTILKRWATPEEIANVALFLAMPASSYITGTVIYVDGGWTAIDGRYDPKV test_WT_idx004686 test +formononetin CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O MVKKSLRQFTLMATATVTLLLGSVPLYAQTADVQQKLAELERQSGGRLGVALINTADNSQILYRADERFPMCSTSKVMAAAAVLKQSETQKQLLNQPVEIKPADLVNYNPIAEKHVNGTMTLAELSAAALQYSDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTEPTLNTAIPGDPRDTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGLPASWVVGDKTGSGGYGTTNDIAVIWPKDRAPLILVTYFTQPQPKAESRRDVLASAAKIVTDGL test_WT_idx011862 test +myristoyl-coa OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O METETDTREQLILLQNNCANELAHLVSWWASNVVGDGNFSGEINSQGLPQHQAGKGGIYGSRLLWFFSEVAILGRDSLAPASGPTSGLASAKVSAQALYQYFSHHFIDPEYGGVVWELHANGELRDGRKQIYAQAFAIYCLSAYYRLTSDEHALAQALTIYELVEEFALDSAHGGYFEAFSREWRELDDIRLSEKDLASPKTMNTHLHLLEAYTGLLRALRQAESPAVQQVAASVQQLLELYVSRVYNSSSRHVHMFMNTHWEDESLAFSYGHDIESSWLLWEAADVLGDDALKQSYRHDVIALAETCLAQARATDGSLYDVFDKQRQLNIPERVWWVQAEAMVGFFNAWQLTGQQKYLDAVFSLWRYLEAEFITPGSEWPWLARSDQGAGYRAYLAGFWKGPYHNGRALMELISRINSVLNVDC test_WT_idx013477 test +p-nitrobenzaldehyde C[n+]1cccc(C(=N)O)c1 MAGKKVLIVYAHQEPKSFNGSLKNVAVDELSRQGCTVTVSDLYAMNLEPRATDKDITGTLSNPEVFNYGVETHEAYKQRSLASDITDEQKKVREADLVIFQFPLYWFSVPAILKGWMDRVLCQGFAFDIPGFYDSGLLQGKLALLSVTTGGTAEMYTKTGVNGDSRYFLWPLQHGTLHFCGFKVLAPQISFAPEIASEEERKGMVAAWSQRLQTIWKEEPIPCTAHWHFGQ test_WT_idx001148 test +d-glycerate N[C@@H](Cc1ccc(O)cc1)C(=O)O MGDAPSPEEKLHLITRNLQEVLGEEKLKEILKERELKVYWGTATTGKPHVAYFVPMSKIADFLKAGCEVTILFADLHAYLDNMKAPWELLELRTSYYENVIKAMLESIGVPLEKLKFIKGTDYQLSKEYTLDVYRLSSVVTQHDAKKAGAEVVKQVEHPLLSGLLYPGLQALDEEYLKVDAQFGGVDQRKIFTFAEKYLPALGYSKRVHLMNPMVPGLTGSKMSSSEEESKIDLLDRKEDVKKKLKKAFCEPGNVENNGVLSFIKHVLFPLKSEFVILRDEKWGGNKTYTVYLELEKDFAAEVVHPGDLKNSVEVALNKLLDPIREKFNTPALKKLASAAYPDPPKQKPTAKGPAKNSEPEEIIPSRLDIRVGKIVSVEKHPDADSLYVEKIDVGEAEPRTVVSGLVQFVPKEELQDRLVVVLCNLKPQKMRGVDSQGMLLCASIEGVSRQVEPLDPPEGSAPGERVFVKGYEKGQPDEELKPKKKVFEKLQADFRISEECIAQWKQTNFMTKLGCISCKSLKGGNIS test_WT_idx013778 test +glycol C[C@@H](O)C=O MAASCVLLHTGQKMPLIGLGTWKSEPGQVKAAVKYALSVGYRHIDCAAIYGNEPEIGEALKEDVGPGKAVPREELFVTSKLWNTKHHPEDVEPALRKTLADLQLEYLDLYLMHWPYAFERGDNPFPKNADGTICYDSTHYKETWKALEALVAKGLVQALGLSNFNSRQIDDILSVASVRPAVLQVECHPYLAQNELIAHCQARGLEVTAYSPLGSSDRAWRDPDEPVLLEEPVVLALAEKYGRSPAQILLRWQVQRKVICIPKSITPSRILQNIKVFDFTFSPEEMKQLNALNKNWRYIVPMLTVDGKRVPRDAGHPLYPFNDPY test_WT_idx000404 test +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 STPAITLENPDIKYPLRLIDKEVVNHDTRRFRFALPSPEHILGLPVGQHIYLSARIDGNLVIRPATPVSSDDDKGFVDLVIKVYFKDTHPKFPAGGKMSQYLESMKIGDTIEFRGPNGLLVYQGKGKFAIRPDKKSSPVIKTVKSVGMIAGGTGITPMLQVIRAIMKDPDDHTVCHLLFANQTEKDILLRPELEELRNEHSARFKLWYTVDRAPEAWDYSQGFVNEEMIRDHLPPPEEEPLVLMCGPPPMIQYACLPNLERVGHPKERCFAF test_MD_idx000894 test +ethanol CCCCCO MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAAGICRSDEHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRICKNPESNYCLKNDLGNPRGTLQDGTRRFTCSGKPIHHFVGVSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSINPMLLLTGRTWKGAIFGGFKSKESVPKLVADFMAKKFSLDALITNILPFEKINEGFDLLRSGKSIRTVLTF test_WT_idx000079 test +h2o2 N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MTANPSLVLNKIDDISFETYDAPEISEPTDVLVQVKKTGICGSDIHFYAHGRIGNFVLTKPMVLGHESAGTVVQVGKGVTSLKVGDNVAIEPGIPSRFSDEYKSGHYNLCPHMAFAATPNSKEGEPNPPGTLCKYFKSPEDFLVKLPDHVSLELGALVEPLSVGVHASKLGSVAFGDYVAVFGAGPVGLLAAAVAKTFGAKGVIVVDISDNKLKMAKDIGAATHTFNSKTGGSEELIKAFGGNVPNVVLECTGAEPCIKLGVDAIAPGGRFVQVGNAAGPVSFPITVFAMKELTLFGSFRYGFNDYKTAVGIFDTNYQNGRENAPIDFEQLITHRYKFKDAIEAYDLVRAGKGAVKCLIDGPE test_MD_idx003238 test +d-glucose CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MKIGIIGAMEEEVTLLRDKIENRQTISLGGCEIYTGQLNGTEVALLKSGIGKVAAALGATLLLEHCKPDVIINTGSAGGLAPTLKVGDIVVSDEARYHDADVTAFGYEYGQLPGCPAGFKADDKLIAAAEACIAELNLNAVRGLIVSGDAFINGSVGLAKIRHNFPQAIAVEAEATAIAHVCHNFNVPFVVVRAISDVADQQSHLSFDEFLAVAAKQSSLMVESLVQKLAHG test_MD_idx001841 test +nadph CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C MDPVVVLVLGLCCLLLLSIWKQNSGRGKLPPGPTPFPIIGNILQIDAKDISKSLTKFSECYGPVFTVYLGMKPTVVLHGYEAVKEALVDLGEEFAGRGSVPILEKVSKGLGIAFSNAKTWKEMRRFSLMTLRNFGMGKRSIEDRIQEEARCLVEELRKTNASPCDPTFILGCAPCNVICSVIFHNRFDYKDEEFLKLMESLNENVRILSSPWLQVYNNFPALLDYFPGIHKTLLKNADYIKNFIMEKVKEHQKLLDVNNPRDFIDCFLIKMEQENNLEFTLESLVIAVSDLFGAGTETTSTTLRYSLLLLLKHPEVAARVQEEIERVIGRHRSPCMQDRSRMPYTDAVIHEIQRFIDLLPTNLPHAVTRDVRFRNYFIPKGTDIITSLTSVLHDEKAFPNPKVFDPGHFLDESGNFKKSDYFMPFSAGKRMCVGEGLARMELFLFLTSILQNFKLQSLVEPKDLDITAVVNGFVSVPPSYQLCFIPI test_WT_idx001353 test +2-chloro-6-methylhydroquinone N=C(N)NCCC[C@H](N=C(O)[C@H](Cc1ccccc1)N=C(O)[C@@H]1CCCN1C(=O)[C@H](CO)N=C(O)[C@H](Cc1ccccc1)N=C(O)CN=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)C(=O)O MSDLLSVFLHLLLLFKLVAPVTFRHHRYDDLVRTLYKVQNECPGITRVYSIGRSVEGRHLYVLEFSDHPGIHEPLEPEVKYVGNMHGNEALGRELMLQLSEFLCEEFRNRNQRIVQLIQDTRIHILPSMNPDGYEVAAAQGPNKPGYLVGRNNANGVDLNRNFPDLNTYIYYNEKYGGPNHHLPLPDNWKSQVEPETRAVIRWMHSFNFVLSANLHGGAVVANYPYDKSFEHRVRGVRRTASTPTPDDKLFQKLAKVYSYAHGWMFQGWNCGDYFPDGITNGASWYSLSKGMQDFNYLHTNCFEITLELSCDKFPPEEELQREWLGNREALIQFLEQVHQGIKGMVLDENYNNLANAVISVSGINHDVTSGDHGDYFRLLLPGIYTVSATAPGYDPETVTVTVGPAEPTLVNFHLKRSIPQVSPVRRAPSRRHGVRAKVQPQARKKEMEMRQLQRGPA test_WT_idx011527 test +nadh N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MAEPQPPSGGLTDEAALSCCSDADPSTKDFLLQQTMLRVKDPKKSLDFYTRVLGMTLIQKCDFPIMKFSLYFLAYEDKNDIPKEKDEKIAWALSRKATLELTHNWGTEDDETQSYHNGNSDPRGFGHIGIAVPDVYSACKRFEELGVKFVKKPDDGKMKGLAFIQDPDGYWIEILNPNKMATLM test_WT_idx004274 test +fe2+ [Zn+2] MSAIFAERALLPEGWARNVRFEISADGVLAEIRPDANADGAERLGGAVLPGMPNLHSHAFQRAMAGLAEVAGNPNDSFWTWRELMYRMVARLSPEQIEVIACQLYIEMLKAGYTAVAEFHYVHHDLDGRSYADPAELSLRISRAASAAGIGLTLLPVLYSHAGFGGQPASEGQRRFINGSEAYLELLQRLRAPLEAAGHSLGLCFHSLRAVTPQQIATVLAAGHDDLPVHIHIAEQQKEVDDCQAWSGRRPLQWLYENVAVDQRWCLVHATHADPAEVAAMARSGAVAGLCLSTEANLGDGIFPATDFLAQGGRLGIGSDSHVSLSVVEELRWLEYGQRLRDRKRNRLYRDDQPMIGRTLYDAALAGGAQALGQPIGSLAVGRRADLLVLDGNDPYLASAEGDALLNRWLFAGGDRQVRDVMVAGRWVVRDGRHAGEERSARAFVQVLGELLD test_WT_idx003821 test +biopterin N[C@H](Cc1ccc(O)cc1)C(=O)O MAKIVVIGAGVAGLTTALQLLRKGHEVTIVSEFTPGDLSIGYTSPWAGANWLTFYDGGKLADYDAVSYPILRELARSSPEAGIRLISQRSHVLKRDLPKLEVAMSAICQRNPWFKNTVDSFEIIEDRSRIVHDDVAYLVEFRSVCIHTGVYLNWLMSQCLSLGATVVKRRVNHIKDANLLHSSGSRPDVIVNCSGLFARFLGGVEDKKMYPIRGQVVLVRNSLPFMASFSSTPEKENEDEALYIMTRFDGTSIIGGCAQPNNWSSEPDPSLTHRILSRALDRFPELTKDGPLDIVRECVGHRPGREGGPRVELEKIPGVGFVVHNYGAAGAGYQSSYGMADEAVSYVERALTRPNL test_MD_idx004528 test +l-kynurenine CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MSKVKVGIIGGTGFDDPNLFKKVGVRQVTTPFGKPSDTLVEGFVGDVACVVLPRHGKGHLIPPSEVNYRANVWALKDLGCTHILATTACGSLQEDLVPGDFVVLNQFMDKTWGRENTFYGSKPDSLKGVLHMPMAEPFCERTRQILIQAARNKSINVYDKKTMDKSACIHPCVHAEGSAVTINGPRFSTRCESFIHKAMGLDIVNMTLVPEVSLAREAGLSYASIAIVTDFDCWKSEEEHVCVDMVLEQFRKSVVHVREILLEAVALIGAEDWTKTIEANKALVMSSRLDLLHQGSNDK test_MD_idx005522 test +beta-d-glucose C[C@@H](O)[C@H](N)C(=O)O MILVTGSSGQIGTELVPYLAEKYGKKNVIASDIVQRDTGGIKFITLDVSNRDEIDRAVEKYSIDAIFHLAGILSAKGEKDPALAYKVNMNGTYNILEAAKQHRVEKVVIPSTAGVFGPETPKNKVPSITITRPRTMYGVTKIAAELLGQYYYEKFGLDVRSLRYPGIISYKAEPTAGTTDYAVEIFYYAVKREKYKCYLAPNRALPMMYMPDALKALVDLYEADRDKLVLRNGYNVTAYTFTPSELYSKIKERIPEFEIEYKEDFRDKIAATWPESLDSSEASNEWGFSIEYDLDRTIDDMIDHISEKLGIEGKHAL test_MD_idx002540 test +dimethylallyl diphosphate O=C([O-])[C@H](O)CO MSLVVFPFKHEHPEVLLHNVRVAAAHPRVHEVLCIGYERDQTYEAVERAAPEISRATGTPVSVRLQERLGTLRPGKGDGMNTALRYFLEETQWERIHFYDADITSFGPDWITKAEEAADFGYGLVRHYFPRASTDAMITWMITRTGFALLWPHTELSWIEQPLGGELLMRREVAAMLYEDERVRRRSDWGIDTLYTFVTVQQGVSIYECYIPEGKAHRLAGGLDDLRTMLVECFAAIQSLQHEVVGQPAIHRQEHPHRVPVHIAERVGYDVEATLHRLMQHWTPRQVELLELFTTPVREGLRTCQRRPAFNFMDEMAWAATYHVLLEHFQPGDPDWEELLFKLWTTRVLNYTMTVALRGYDYAQQYLYRMLGRYRYQAALENGRGHPVPPRAALSTA test_MD_idx005353 test +atp O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MDRRRFLVGLLGLGLARGQGLRVEEVVGGLEVPWALAFLPDGGMLIAERPGRIRLFREGRLSTYAELPVYHRGESGLLGLALHPRFPEAPYVYAYRTVAEGGLRNQVVRLRHLGERGVLDRVVLDGIPARPHGLHSGGRIAFGPDGMLYVTTGEVYERELAQDLASLGGKILRLTPEGEPAPGNPFLGRRGARPEVYSLGHRNPQGLAWHPKTGELFSSEHGPSGEQGYGHDEVNLIVPGGNYGWPRVVGRGNDPRYRDPLYFWPQGFPPGNLAFFRGDLYVAGLRGQALLRLVLEGERGRWRVLRVETALSGFGRLREVQVGPDGALYVTTSNRDGRGQVRPGDDRVLRLL test_WT_idx006203 test +pyruvate CCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MAEMATATRLLGWRVASWRLRPPLAGFVSQRAHSLLPVDDAINGLSEEQRQLRQTMAKFLQEHLAPKAQEIDRSNEFKNLREFWKQLGNLGVLGITAPVQYGGSGLGYLEHVLVMEEISRASGAVGLSYGAHSNLCINQLVRNGNEAQKEKYLPKLISGEYIGALAMSEPNAGSDVVSMKLKAEKKGNHYILNGNKFWITNGPDADVLIVYAKTDLAAVPASRGITAFIVEKGMPGFSTSKKLDKLGMRGSNTCELIFEDCKIPAANILGHENKGVYVLMSGLDLERLVLAGGPLGLMQAVLDHTIPYLHVREAFGQKIGHFQLMQGKMADMYTRLMACRQYVYNVAKACDEGHCTAKDCAGVILYSAECATQVALDGIQCFGGNGYINDFPMGRFLRDAKLYEIGAGTSEVRRLVIGRAFNADFH test_WT_idx001692 test +cinnamoyl-coa CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MDKRFAVVLAAGQGTRMKSKLYKVLHPVCGKPMVEHVVDEALKLSLSKLVTIVGHGAEEVKKQLGDKSEYRVQAKQLGTAHAVKQAQPFLADEKGVTIVICGDTPLLTAETMEQMLKEHTQREAKRTILTAVAEDPTGYGRIIRSENGAVQKIVEHKDASEEERLVTEINTGTYCFDNEALFRAIDQVSNDNAQGEYYLPDVIEILKNEGETVAAYQTGNFQETLGVNDRVALSQAEQFMKERINKRHMQNGVTLIDPMNTYISPDAVIGSDTVIYPGTVIKGEVQIGEDTIIGPHTEIMNSAIGSRTVIKQSVVNHSKVGNDVNIGPFAHIRPDSVIGNEVKIGNFVEIKKTQFGDRSKASHLSYVGDAEVGTDVNLGCGSITVNYDGKNKYLTKIEDGAFIGSNSNLVAPVTVGEGAYVAAGSTVTEDVPGKALAIARARQVNKDDYVKNIHKK test_MD_idx005003 test +methyl red O=C1C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]1O MKKILIINGPNLNLLGTREKEVYGTETLDDIAKKVAEEAAKLNVNIEFFQSNHEGDIIDKIHAARGNTDAIIINPGAYTHYSIAIRDAIKAVEIPTIEIHLSNIHAREEFRSHSVIAPVCVGQICGFGSNSYILGLNAAALL test_WT_idx012907 test +l-arginine CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O MARDARKRTSSNFPQLPPAPDDYPTFPDTSTWPVVFPELPAAPYGGPCRPPQHTSKAAAPRIPADRLPNHVAIVMDGNGRWATQRGLARTEGHKMGEAVVIDIACGAIELGIKWLSLYAFSTENWKRSPEEVRFLMGFNRDVVRRRRDTLKKLGVRIRWVGSRPRLWRSVINELAVAEEMTKSNDVITINYCVNYGGRTEITEATREIAREVAAGRLNPERITESTIARHLQRPDIPDVDLFLRTSGEQRSSNFMLWQAAYAEYIFQDKLWPDYDRRDLWAACEEYASRTRRFGSA test_WT_idx009267 test +tropinone Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O MPMVAAVEFAKSPAEVLRVGSGFSLAGVDPESTPGYTGVKADGKALLAAQDARLAELQEKLFAEGKFGNPKRLLLILQAMDTAGKGGIVSHVVGAMDPQGVQLTAFKAPTDEEKSHDFLWRIEKQVPAAGMVGVFDRSQYEDVLIHRVHGWADAAELERRYAAINDFESRLTEQGTTIVKVMLNISKDEQKKRLIARLDDPSKHWKYSRGDLAERAYWDDYMDAYSVAFEKTSTEIAPWHVVPANKKWYARIAVQQLLLDALGGLQLDWPKADFDVAAERALVVES test_WT_idx009957 test +lactose CC1OC(Oc2ccccc2[N+](=O)[O-])C(O)C(O)C1O MAKHAPIFPNVQGFLHGGDYNPDQWLAYPDVLEQDVQLMREAKWNVVSLGIFSWVSLEPEEGVFTFEWLDEAIERLTHAGVRILLATPSGARPAWLSAKYPEVLRVGPDGRRNRHGGRHNHCYTSPIYREKVRIINRKLAERYAHHPGVIGWHVSNEYGGECHCPLCQDAFRKWLKRKYKTLDALNHAWWTPFWSHTYTDWSQIESPMPHGETSIHGLNLDWKRFVTDQTVDFCRHEIEPLKQVNPHLPVTTNFMGTYPGLNYWRFRDVLDVISWDSYPRWHAHETLVPEAVHTAMVHDLNRAILKKPFLLMESTPSVTNWQAVSKQKRPGVHVLVSLQAVAHGADSVQYFQWRKSRGSYEKFHGAVVDHVGHANTRVFRDVQAVGEMLERLAPMAGAEVKADAAVIFDWENRWALEDAKGPRNIGMHYEETVVNHYAALWRMGVPMDVIDEEQPLDGYKLVVAPMLYMVRPGVAERMKAFVEQGGSLVLTYWSGIVDENDLVFLGGFPGPLRELAGVWAEEIDALYDGERVPVRAVDGNPLGLAGHYEARELCEVIHLEGAEPIAVYGADYYAGMPAATVHRVGKGKVYYIAARLDDAFLRDFFARVAAEAGVARAIERELPDGVNAMVRAGDGVEYVMLMNFTPEAREVALDEAEYKPLYGEAPTDGAVRLPAYGVSVLERPARNG test_WT_idx011225 test +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSKIVVVGANHAGTACIKTMLTNYGDANEIVVFDQNSNISFLGCGMALWIGEQIAGPEGLFYSDKEELESLGAKVYMESPVQSIDYDAKTVTALVDGKNHVETYDKLIFATGSQPILPPIKGAEIKEGSLEFEATLENLQFVKLYQNSADVIAKLENKDIKRVAVVGAGYIGVELAEAFQRKGQEVVLIDVVDTCLAGYYDRDLTDLMAKNMEEHGIQLAFGETVKEVAGNGKVEKIITDKNEYDVDMVILAVGFRPNTTLGNGKIDLFRNGAFLVNKRQETSIPGVYAIGDCATIYDNATRDTNYIALASNAVRTGIVAAHNACGTDLEGIGVQGSNGISIYGLHMVSTGLTLEKAKRLGFDAAVTEYTDNQKPEFIEHGNFPVTIKIVYDKDSRRILGAQMAAREDMSMGIHMFSLAIQEGVTIEKLALTDIFFLPHFNKPYNYITMAALGAKD test_MD_idx004751 test +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MDSISLRVALNDGNFIPVLGFGTTVPEKVAKDEVIKATKIAIDNGFRHFDSAYLYEVEEEVGQAIRSKIEDGTVKREDIFYTSKLWSTFHRPELVRTCLEKTLKSTQLDYVDLYIIHFPMALQPGDIFAPRDEHGKLLFETVDICDTWEAMEKCKDAGLAKSIGVSNFNCRQLERILNKPGLKYKPVCNQVECHLYLNQSKMLDYCKSKDIILVSYCTLGSSRDKTWVDQKSPVLLDDPVLCAIAKKYKQTPALVALRYQLQRGVVPLIRSFNAKRIKELTQVFEFQLASEDMKALDGLNRNFRYNNAKYFDDHPNHPFTDE test_MD_idx000110 test +nadph NCCc1c[nH]c2ccccc12 MSTPSVHCLKPSPLHLPSGIPGSPGRQRRHTLPANEFRCLTPEDAAGVFEIEREAFISVSGNCPLNLDEVQHFLTLCPELSLGWFVEGRLVAFIIGSLWDEERLTQESLALHRPRGHSAHLAALAVHRSFRQQGKGSVLLWRYLHHVGAQPAVRRAVLMCEDALVPFYQRFGFHPAGPCAIVVGSLTFTEMHCSLRGHAALRRNSDR test_MD_idx001069 test +nadph Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MQEIIDQFAIDKEKMEIIVSKLLEEMENGLQDKPSTLQMLPTYAPIPTGKEVGTFMGIDVGGTNLRVLLLEIPEPGVRGELKSVECIMPKTSTTVDQFFGFIAQKIKEFVENNNLKEKEIKAGLTFSFAVEQIAIDKGIQQSWSKGWDVKESIGKDIVEIFHNQLAKINVNNIRIVAFINDTVGTFANLAYDDASCGMGLIFGTGTNGCYIEKTSNFAASKLKSVYKEDYMIVNTEWGGLQFPELGLNRFDDMINDVSVNKDQQRYEKMSSGIYMGWLARLAIRELIEKKVIFERYADAEVFSNSPDDTQFNDKKKYSSRHTEIVEDTSPELSRVDTILKSLGVNDSTLEERKILKAITEAVVKRAAYLSAAATVALYRKMVPYMKERTTAGIDGTVYEKSVPFKRFYLEAIRLLQPKENFTCQLSKDGSGLGAVIVAAAVACKH test_MD_idx001313 test +methylglyoxal O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1 MTEPIFMVGARGCGKTTVGRELARALGYEFVDTDIFMQHTSGMTVADVVAAEGWPGFRRRESEALQAVATPNRVVATGGGMVLLEQNRQFMRAHGTVVYLFAPAEELALRLQASPQAHQRPTLTGRPIAEEMEAVLREREALYQDVAHYVVDATQPPAAIVSELMQTMRLPAA test_MD_idx001387 test +genistein CCCCCCCCCCO MATFVELSTKAKMPIVGLGTWKSPLGKVKEAVKVAIDAGYRHIDCAYVYQNEHEVGEAIQEKIQEKAVKREDLFIVSKLWPTFFERPLVRKAFEKTLKDLKLSYLDVYLIHWPQGFKSGDDLFPKDDKGNAIGGKATFLDAWEAMEELVDEGLVKALGVSNFSHFQIEKLLNKPGLKYKPVTNQVECHPYLTQEKLIQYCHSKGITVTAYSPLGSPDRPWAKPEDPSLLEDPKIKEIAAKHKKTAAQVLIRFHIQRNVIVIPKSVTPARIVENIQVFDFKLSDEEMATILSFNRNWRACNVLQSSHLEDYPFNAEY test_WT_idx005155 test +1-chloro-2,4-dinitrobenzene C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 MDPKHQRAALNDGHSIPVLGLGTYAPDAVPKSEAGEATKIAIDVGYRHIDSSHAYQNEEEVGLAIRSKIADGTVKREDVFYTSKLWCTFFRPELVRTGLEQSLKKLQLDYVDLYLMHFPVAMKPGKELYPKDEQGKIILDIVDICATWEAMEKCRDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSIDVVLVAYGALGSSRDPKWVDQSYPVLLEDPVICALAKKHKRSPALIALRYQLQRGVVVLAKSFIEKEIKENIQVFEFQLSSEDMKALDGLNKNLRYYPADIFIGYPNYPFSDEY test_WT_idx005288 test +glutathione amide disulfide O=C[O-] MADYQGKNVVIIGLGLTGLSCVDFFLARGVTPRVMDTRMTPPGLDKLPEAVERHTGSLNDEWLMAADLIVASPGIALAHPSLSAAADAGIEIVGDIELFCREAQAPIVAITGSNGKSTVTTLVGEMAKAAGVNVGVGGNIGLPALMLLDDECELYVLELSSFQLETTSSLQAVAATILNVTEDHMDRYPFGLQQYRAAKLRIYENAKVCVVNADDALTMPIRGADERCVSFGVNMGDYHLNHQQGETWLRVKGEKVLNVKEMKLSGQHNYTNALAALALADAAGLPRASSLKALTTFTGLPHRFEVVLEHNGVRWINDSKATNVGSTEAALNGLHVDGTLHLLLGGDGKSADFSPLARYLNGDNVRLYCFGRDGAQLAALRPEVAEQTETMEQAMRLLAPRVQPGDMVLLSPACASLDQFKNFEQRGNEFARLAKELG test_WT_idx004654 test +1-octanol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test_WT_idx010965 test +l-phenylalanine O=C(O)/C=C\C(=O)CC(=O)C(=O)O MKLYNFWRSGTSHRLRIALNLKGVPYEYLAVHLGKEEHLKDAFKALNPQQLVPALDTGAQVLIQSPAIIEWLEEQYPTPALLPADADGRQRVRALAAIVGCDIHPINNARILEYLRKTFGADEAAINAWCGTWISAGFDAYEALLAVDPKRGRYSFGDTPTLADCYLVPQVESARRFQVDLTPYPLIRAVDAACGELDAFRRAAPAAQPDSA test_MD_idx008674 test +(2r,3s)-3-isopropylmalate N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1 MCPRAARAPATLLLALGAVLWPAAGAWELTILHTNDVHSRLEQTSEDSSKCVNASRCMGGVARLFTKVQQIRRAEPNVLLLDAGDQYQGTIWFTVYKGAEVAHFMNALRYDAMALGNHEFDNGVEGLIEPLLKEAKFPILSANIKAKGPLASQISGLYLPYKVLPVGDEVVGIVGYTSKETPFLSNPGTNLVFEDEITALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHSNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKIEFDERGNVISSHGNPILLNSSIPEDPSIKADINKWRIKLDNYSTQELGKTIVYLDGSSQSCRFRECNMGNLICDAMINNNLRHADETFWNHVSMCILNGGGIRSPIDERNNGTITWENLAAVLPFGGTFDLVQLKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDLSRKPGDRVVKLDVLCTKCRVPSYDPLKMDEVYKVILPNFLANGGDGFQMIKDELLRHDSGDQDINVVSTYISKMKVIYPAVEGRIKFSTGSHCHGSFSLIFLSLWAVIFVLYQ test_WT_idx010818 test +maltose O=[N+]([O-])c1ccc(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)cc1 MAKHAPIFPNVQGFLHGGDYNPDQWLAYPDVLEQDVQLMREAKWNVVSLGIFSWVSLEPEEGVFTFEWLDEAIERLTHAGVRILLATPSGARPAWLSAKYPEVLRVGPDGRRNRHGGRHNHCYTSPIYREKVRIINRKLAERYAHHPGVIGWHVSNEYGGECHCPLCQDAFRKWLKRKYKTLDALNHAWWTPFWSHTYTDWSQIESPMPHGETSIHGLNLDWKRFVTDQTVDFCRHEIEPLKQVNPHLPVTTNFMGTYPGLNYWRFRDVLDVISWDSYPRWHAHETLVPEAVHTAMVHDLNRAILKKPFLLMESTPSVTNWQAVSKQKRPGVHVLVSLQAVAHGADSVQYFQWRKSRGSYEKFHGAVVDHVGHANTRVFRDVQAVGEMLERLAPMAGAEVKADAAVIFDWENRWALEDAKGPRNIGMHYEETVVNHYAALWRMGVPMDVIDEEQPLDGYKLVVAPMLYMVRPGVAERMKAFVEQGGSLVLTYWSGIVDENDLVFLGGFPGPLRELAGVWAEEIDALYDGERVPVRAVDGNPLGLAGHYEARELCEVIHLEGAEPIAVYGADYYAGMPAATVHRVGKGKVYYIAARLDDAFLRDFFARVAAEAGVARAIERELPDGVNAMVRAGDGVEYVMLMNFTPEAREVALDEAEYKPLYGEAPTDGAVRLPAYGVSVLERPARNG test_WT_idx011230 test +d-glutamate CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H]2C[C@H]1OO2 MATHHTLWMGLALLGVLGDLQAAPEAQVSVQPNFQQDKFLGRWFSAGLASNSSWLREKKAALSMCKSVVAPATDGGLNLTATFLRKNQCETRTMLLQPAGSLGSYSYRSPHWGSTYSVSVVETDYDQYALLYSQGSKGPGEDFRMATLYSRTQTPRAELKEKFTAFCKAQGFTEDTIVFLPQTDKCMTEQ test_MD_idx008889 test +cyanidin 3-o-(6-o-p-coumaroyl)glucoside-5-o-glucoside COc1cc(/C=C/CO)ccc1O MAQEVRGVIAPGKDEPVRMETILVPDPGPGEAVVQVQACGVCHTDLHYKQGGISDDFPFLLGHEAAGVVESVGDGVTDVAPGDFVILNWRAVCGQCRACLRGRPWYCFDTHNAEQKMTLASTGQELSPALGIGAFAEKTLVAAGQCTKVDPAVSAQVAGLLGCGVMAGIGAAINTGNVGRGDTVAVIGCGGVGDAAIAGANLAGAAKIIAVDIDDRKLETARGMGATHTVNSRTNDPVEAIRELTGGFGADVVIEAVGRPETYKQAFYARDLAGTVVLVGVPTPEMKLELPLLDVFGRGGALKSSWYGDCLPSRDFPMLIDLHLQGRLDLEAFVTETIELTDVEKAFERMHHGDVLRSVVVL test_WT_idx005005 test +l-tryptophan N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSPVSDPKKNNSFVLQKQDEISFEDRPVPVAGPGQVIVNIKATGICGSDVHYWTHGRIGHFVCNGPMVLGHESAGIVTSLGEGVIDLKVGDRVALEPGVPCGRCEMCKIGKYNLCPDMAFAATPPYDGTLCDYYRHSADFCYKLPDNVSLEEGALIEPLSVGIHAARRGEVRLGDRVFVFGAGPVGLLTAAAARAAGASHITMAAISESRLKFAKSYIADETVHMTSKPPRDVDTNEFAKAEAEKLFQSGITPANVVFDCTGVEVCVQMSVYLVKNNGKIILVGMGASVQSISVADVSAREVDVRGVMRYCNTYPTAIEVLASEKVDLKSLITHRYKFEDSIKAFQHVKEGREGTIKVVITNE test_MD_idx003246 test +mn2+ C[C@H](O)C=O MSVPVQHPMYIDGQFVTWRGDAWIDVVNPATEAVISRIPDGQAEDARKAIDAAERAQPEWEALPAIERASWLRKISAGIRERASEISALIVEEGGKIQQLAEVEVAFTADYIDYMAEWARRYEGEIIQSDRPGENILLFKRALGVTTGILPWNFPFFLIARKMAPALLTGNTIVIKPSEFTPNNAIAFAKIVDEIGLPRGVFNLVLGRGETVGQELAGNPKVAMVSMTGSVSAGEKIMATAAKNITKVCLELGGKAPAIVMDDADLELAVKAIVDSRVINSGQVCNCAERVYVQKGIYDQFVNRLGEAMQAVQFGNPAERNDIAMGPLINAAALERVEQKVARAVEEGARVAFGGKAVEGKGYYYPPTLLLDVRQEMSIMHEETFGPVLPVVAFDTLEDAISMANDSDYGLTSSIYTQNLNVAMKAIKGLKFGETYINRENFEAMQGFHAGWRKSGIGGADGKHGLHEYLQTQVVYLQS test_WT_idx007129 test +glyceraldehyde Oc1ncnc2[nH]cnc12 MENGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYGEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMYEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGMSTVPEVIVARHCGLRVFGFSLITNAVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLPDKAS test_MD_idx001107 test +nadp+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MTKKIKCALIGPGNIGTDLLAKLQRSPVLEPIWMVGIDPESDGLKRAREMGIKTTADGVDGLIPHMQADGVQIVFDATSAYVHADNSRKVNALGALMIDLTPAAIGPFCVPTVNLKEHVGKGEMNVNMVTCGGQATIPMVAAVSRVQPVAYGEIVATVSSKSAGPGTRKNIDEFTRTTAGAVEKVGGAKKGKAIIILNPAEPPLIMRDTVHCLLESEPDQAKITESIHAMIKEVQKYVPGYKLVNGPVFDGLRVSVYLEVEGLGDYLPKYAGNLDIMTAAAARTAEMFAEEILAGQLTLQPVHA test_WT_idx001481 test +d-alanine-p-nitroanilide NCCC=O MAIPNIRIPCRQLFIDGEWREPLKKNRLPIINPANEEIIGYIPAATEEDVDMAVKAARSALRRDDWGSTTGAQRAKYLRAIAAKVLEKKPELATLETIDNGKPWFEAASDIDDVVACFEYYADLAEALDSKKQTEVKLHLDSFKTHVLREPLGVVGLITPWNYPLLMTTWKVAPALAAGCAAILKPSELASITSLELGEICREVGLPPGALSILTGLGHEAGSPLVSHPDVDKIAFTGSGPTGVKIMTAAAQLVKPVTLELGGKSPIVVFDDIHNLDTAVEWTLFGCFWTNGQICSATSRLIIQETIAPQFLARLLEWTKNIKISDPLEEDCKLGPVISRGQYEKILKFISTAKDEGATILYGGDRPEHLKKGYYIQPTIITDVDTSMEIWKEEVFGPVLCVKTFKIEEEAIELANDTKFGLGAAILSKDLERCERFTKAFQSGIVWINCSQPCFWQPPWGGKKRSGFGRELGEWSLENYLNIKQVTQYVTPDEPWAFYKSPSKL test_WT_idx007109 test +atp CC(=O)C(O)COP(=O)(O)O MNIIQGNLVGTGLKIGIVVGRFNDFITSKLLSGAEDALLRHGVDTNDIDVAWVPGAFEIPFAAKKMAETKKYDAIITLGTVIRGATTHYDYVCNEAAKGIAQAANTTGVPVIFGIVTTENIEQAIEHAGTKAGNKGVDCAVSAIEMANLNRSFE test_MD_idx005817 test +l-homocysteine O=C(CCc1ccc(O)cc1)c1c(O)cc(O)cc1O MGDVIVLYASPGMGHIVSMVELGKFIVHRYGPHKFSITILYTCGSIVDTASIPVYIRRISHSHPFISFRQFPRVTNNITRNISVPAITFDFIRQNDPHVRSALQEISKSATVRAFIIDLFCTSALPIGKEFNIPTYYFRTSGAAILAAFLYLPKIDEQTKTTESFKDLRDTVFEFPGWKSPLKATHMVQLVLDRNDPAYSDMIYFCSHLPKSNGIIVNTFEELEPPSVLQAIAGGLCVPDGPTPPVYYVGPLIEEEKELSKDADAAEKEDCLSWLDKQPSRSVLFLCFGSMGSFPAAQLKEIANGLEASGQRFLWVVKKPPVEEKSKQVHGVDDFDLKGVLPEGFLERTADRGMVVKSWAPQVVVLKKESVGGFVTHCGWNSVLEAVVAGVPMIAWPLYAEQHMNRNVLVTDMEIAIGVEQRDEEGGFVSGEEVERRVRELMESEGGRVLRERCKKLGEMASAALGETGSSTRNLVNFVSSIT test_WT_idx008829 test +nad+ O=C(O)[C@@H]1CCCCN1 MTALSPIPVFDAADTAALLAYPALLATLGQAVADYAAGEIVSPERLVVPLQAGGVMLSMPSSARDLATHKLVNVCPGNGARGLPTILGQVTAYDASTGEMRFALDGPTVTGRRTAAVTALGIQALHGAAPRDILLIGTGKQAANHAEALAAIFPEARLHVRGTSADSAAAFCAAHRAQAPRLVPLDGDAIPDAIDVVVTLTTSRTPVYREAAREGRLVVGVGAFTADAAEIDANTVRASRLVVDDPAGARHEAGDLIVAQVDWQHVASLADVLGGTFDRSGPLLFKSVGCAAWDLAACRTARDALAARRAG test_WT_idx001863 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=C(O)CC(C(=O)O)C(O)C(=O)O MYRVAVIPGDGIGPEVIDGAVRVLKAVTGRVRFEYYEGGVDVFQECGSPIREEDLEEIRRSDAVLFGATTTPFDLPGYRSPILTLRKELGLYANLRIIPDLRTGREIVIVRENSEGLYFGIGAVVNGRAVDVRLITREGAERIARFAVEQAKARGSFITFVHKANVLTGDKFFRRIVREVAGEEGVEVRDAIIDSFTIKLVRNPWEHGVILSENLFGDILSDLATVHAGSIGIVPSGNYGDGIALFEPVHGSAPDIAGKGIANPIGAILSGAMLLDYLGLDGSLIRAAVRGYVVNGELTPDMGGRARTEDVVRGIIGEIEDLLSMDEVWRDEIRLSRLESDISRMAG test_MD_idx002856 test +nadp+ O=C([O-])C1=NCCC1 MTALSRIPAFDAAETAALLDYPALLATLTHTVAEYAAGEIVSPERLVVPLQGGGVMLSMPSSARDLASHKLVNVCPGNAARGLPTILGQVSAYDATTGEMRFVLDGPTVTGRRTAAITALGIQALHGAAPRDILLIGTGKQAANHAEALAAIFPDARLHVRGSRAGSAAAFCAAHRAQAPQLAPLDGDAIPDAIDVVVTLTTSRTPVYREAAREGRLVVGVGAFTADAAEIDADTVRHSRLVVDDPAGARHEAGDLIVAQVDWQRVASLADVLRGAFERSGPLLFKTVGCAAWDLAACRTARDALDARRGG test_WT_idx001911 test +1-pentanol O=C(O)C1=N[C@H](C(=O)O)CCC1 MQLNVRSTASGARSSTRSRRMTAVVQAVAQRAGTIDVQRNENFGKLRAGYLFPEIARRRKAHQEKNPDAKIISLGIGDTTEPLPKYIADAMAKAAAGLATREGYSGYGAEQGQGALREAVASTFYGHAGRAADEIFISDGSKCDIARIQMMFGSKPTVAVQDPSYPVYVDTSVMMGMTGDHNGTGFDGIEYMVCNPDNHFFPDLSKAKRTDIIFFCSPNNPTGAAATRAQLTELVNFARKNGSILVYDAAYALYISNPDCPKTIYEIPGADEVAIETCSFSKYAGFTGVRLGWTVVPKALKYANGEPVHADWNRVMTTCFNGASNIVQAGGLACLQPEGLKEMNAMIKFYKENAQILKTTFTEMGFSVYGGDDAPYIWVGFPGKPSWDVFAEILERCNIVTTPGSGFGPAGEGFVRASAFGSRENILEAVRRFKEAYGKRN test_WT_idx009498 test +maltotriose Nc1ccccc1C(=O)C[C@H](N)C(=O)O MNTRNPDKVVIVGGGTAGWMTASYLKKAFGERVSVTLVESGTIGTVGVGEATFSDIRHFFEFLDLREEEWMPACNATYKLAVRFQDWQRPGHHFYHPFEQMRSVDGFPLTDWWLQNGPTDRFDRDCFVMASLCDAGRSPRYLNGSLLQQEFDERAEEPAGLTMSEHQGKTQFPYAYHFEAALLAEFLSGYSKDRGVKHVVDEVLEVKLDDRGWISHVVTKEHGDIGGDLFVDCTGFRGVLLNQALGVPFVSYQDTLPNDSAVALQVPLDMEARGIPPYTRATAKEAGWIWTIPLIGRIGTGYVYAKDYCSPEEAERTLREFVGPEAADVEANHIRMRIGRSEQSWKNNCVAIGLSSGFVEPLESTGIFFIHHAIEQLVKHFPAGDWHPQLRAGYNSAVANVMDGVREFLVLHYLGAARNDTRYWKDTKTRAVPDALAERIERWKVQLPDSENVFPYYHGLPPYSYMAILLGTGAIGLRPSPALALADPAAAEKEFTAIRDRARFLVDTLPSQYEYFAAMGQRV test_WT_idx006996 test +feruloyl-coa CCN1CCN(C(O)=N[C@@H](C(O)=N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O MKNQRLTPLAAFLLLISVAATAHTLPSQGTETKGAETNSPAITSLTGCGPSSAINQFFNQFGSSGKMPAELGRWLNDAKAQAVEPYQVFDNVYYVGICWVSAWLIKTSEGPVLIDTLYGEFTDQLMDNIKKIGVEPSDIKMVLLTHGHFDHVGGVSKLKSLTNARFVMSEEGWKEAQADAKKTLGKPSAWAMPDPATTDILVKDGDALTVGDTTFHAYITPGHTWGTTSYVLDVKERNNTYHAITIGGLGLNAIDGPQQVEAYIRSIDRIKVMVEDSKHPITVHLTAHPFSNGQIEMQNQLKVHQPDQPHPMVDAKGLLKQLATLRAGAIERLAVEQARIQK test_WT_idx012152 test +dihydroorotate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O MKCKPNQTRTYDPEGFKKRAACLCFRSEREDEVLLVSSSRYPDRWIVPGGGMEPEEEPGGAAVREVYEEAGVKGKLGRLLGVFEQNQDRKHRTYVYVLTVTELLEDWEDSVSIGRKREWFKVEDAIKVLQCHKPVHAEYLEKLKLGGSPTNGNSMAPSSPDSDP test_WT_idx012422 test +nadph NCCCC[C@H](N)C(=O)O MALSVHPSIGVARLGNANTDNFVLNPMEIGGLPYEHDVDLKPTTTVVNFKDEAGCIRRQGQVFKVFGASNEELTLDSPNVKNIEWTVHLANKKAAWYEFRELNGNLLYGRDNSYSARGVPWRNASKTASSERQSLIIDLGPRSVSGVMATVEISINNIPETYLHPSYPSGELLQGSKHFESLGTLRTDSQGRLIVLGGYGFAGGNTDLSGYGGGDDWYDDISDGSVTCVVTYSDDSSETSTAWMVVGSPDFAPEIVNISTLSDTCFDVGVRNFDLVPDMYDSATGHYKSDYVANFDRDILPIIQRISQYQWVSNVQSMSGFFSFQFDYRDGSAANKANRMKYYNYFRQLDNKVIGDYDQPQQVLMSSEVEGDILPLMPMNSGSNSVSSSNFYDLTDNVVEKFLALDATQLFLLGQWAEGEFTAGPADDYPVSDMDTASIGNCVGLPMDPGIEMTWSLQNPVIYKDAYQIKHYQDKAYFDVNGLTPERDECEEETGCEPGDLTKRMACPWQADFFNCTIQTVNFSEPSVNKASQTETVTSRTHYEWGNLPAGVSVPDQSSVSATKNVDEKVPLPPAYYSYWWPPQSPWDVLTGELDTEGQLHSHLPAGQQINYARGINSYSQMVEHWSALAFIRDRNQNNDGFPFFTETERNHELFDFKEVLVGQVTGNSEDNETSLPVFFINANKESLEGKGTKKGKLMASYFEERAFSKVRSSNIRPRSGTRMRG test_MD_idx004521 test +ethionamide CC(=N)O MATIRPDDNAIDTAARHYGITLDQSARLEWPALIDGALGSYDVVDQLYADEATPPTTSREHTVPTASENPLSAWYVTTSIPPTSDGVLTGRRVAIKDNVTVAGVPMMNGSRTVEGFTPSRDATVVTRLLAAGATVAGKAVCEDLCFSGSSFTPASGPVRNPWDPQREAGGSSGGSAALVANGDVDFAIGGDQGGSIRIPAAFCGVVGHKPTFGLVPYTGAFPIERTIDHLGPITRTVHDAALMLSVIAGRDGNDPRQADSVEAGDYLSTLDSDVDGLRIGIVREGFGHAVSQPEVDDAVRAAAHSLAEIGCTVEEVNIPWHLHAFHIWNVIATDGGAYQMLDGNGYGMNAEGLYDPELMAHFASRRLQHADALSETVKLVALTGHHGITTLGGASYGKARNLVPLARAAYDTALRQFDVLVMPTLPYVASELPANDVDRATFITKALGMIANTAPFDVTGHPSLSVPAGLVNGLPVGMMITGKTFDDATVLRVGRAFEKLRGAFPTPADHISDSAPQLSPA test_WT_idx011716 test +nadph O=O MLAEKTRSIIKATVPVLEQQGTVITRTFYKNMLTEHTELLNIFNRTNQKVGAQPNALATTVLAAAKNIDDLSVLMDHVKQIGHKHRALQIKPEHYPIVGEYLLKAIKEVLGDAATPEIINAWGEAYQAIADIFITVEKKMYEEALWPGWKPFDITAKEYVASDIVEFTVKPKFGSGIELESLPITPGQYITVNTHPIRQENQYDALRHYSLCSASTKNGLRFAVKMEAARENFPAGLVSEYLHKDAKVGDEIKLSAPAGDFAINKELIHQNEVPLVLLSSGVGVTPLLAMLEEQVKCNPNRPIYWIQSSYDEKTQAFKKHVDELLAECANVDKIIVHTDTEPLINAAFLKEKSPAHADVYTCGSLAFMQAMIGHLKELEHRDDMIHYEPFGPKMSTVQV test_WT_idx001308 test +s-adenosyl-l-methionine O=Cc1ccco1 MSDEIVTNKSVTYVNNTTPVTITSSELDLRSCYQDDEVVIEVHAAALNPIDFITHQLCNSYIFGKYPKTYSRDYSGVIIKAGKDVDNRWKVGDKVNGMYSHIYGERGTLTHYLILNPAKDVPITHMVEVPKDENDPYDDFVYAAAWPLTFGTAFSTLYDFKKDWTSDSKVLVIGASTSVSYAFVHIAKNYFNIGTVVGICSKNSIERNKKLGYDYLVPYDEGSIVENVKKLKQSVLENDKFDMIFDSVGNHDFFPVIDQFLKPKAKNSFYVTIAGNNKADYKNISWRDFVSLSSILKAINPFKKYNWRFGHPYPPNNFIEVGNEMIKKGTYKPPIDSVYEFDQYKEAIDRLMSNRAKGKVVVKMK test_WT_idx004802 test +anisyl alcohol COc1ccc2c(c1)O[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N2O MALLAAATLNPTTHLSLRSRAGRNSENLWLRSTASSQKSKGRFCNLTIRAGTPSKPAEPIGPVFTKLKPWQIPKRDWFDKDFLFGASTSAYQIEGAWNEDGKGPSTWDHFCHTYPERISDMTNGDVAANSYHLYEEDVKALKDMGMKVYRFSISWSRILPDGTGKVNQAGIDYYNKLINSLIDNDIVPYVTIWHWDTPQALEDKYGGFLNRQIVDDYKQFAEVCFKNFGDRVKNWFTFNEPHTYCCFSYGEGIHAPGRCSPGMDCAVPEGDSLREPYTAGHHILLAHAEAVQLFKARYNMHGDSKIGMAFDVMGYEPYQDSFLDDQARERSIDYNMGWFLEPVVRGDYPFSMRSLIGDRLPMFTKEEQEKLASSCDIMGLNYYTSRFSKHVDMSPDFTPTLNTDDAYASSETTGSDGNDIGPITGTYWIYMYPKGLTDLLLIMKEKYGNPPVFITENGIADVEGDESMPDPLDDWKRLDYLQRHISAVKDAIDQGADVRGHFTWGLIDNFEWSLGYSSRFGLVYIDKNDGNKRKLKKSAKWFSKFNSVPKPLLKTTNNNATMTAASVSV test_WT_idx011060 test +butanoyl-coa COC(=O)C=Cc1ccc(O)cc1 MRPTLASFCVAAAELAINAAAASSSGCGTNPSLSNGLNYMDVNGQSREYIIQAPDNYDASTPHKLVIGYHWRDGTMNNVVENGFYGLSSLAGDVPTVFIAPQGLSNGWANANGDDITFTDQLLEAIESSFCIDQDRRFATGFSWGGGMSYSVACSRADVFRAVAVLSGAEISGCDGGSVPIAYFGQHGISDSVLNVELGRTLRDHYAQVNGCDAATPPEPGVGSGTHVVTDYTGCAEGYPVQWVAFDGDHEPLPSDGGSSDSFTPGLIWDFFSQF test_MD_idx006631 test +4-nitrophenyl phosphate CC(=O)Cc1ccccc1 MNGQHPRSVVTAPDATTGTTSYDVVVVGAGIAGLYAIHRFRSQGLTVRAFEAASGVGGVWYWNRYPGARCDVESIDYSYSFSPELEQEWNWSEKYATQPEILAYLEHVADRFDLRRDIRFDTRVTSAVLDEEGLRWTVRTDRGDEVSARFLVVAAGPLSNANTPAFDGLDRFTGDIVHTARWPHDGVDFTGKRVGVIGTGSSGIQSIPIIAEQAEQLFVFQRSANYSIPAGNVPLDDATRAEQKANYAERRRLSRESGGGSPHRPHPKSALEVSEEERRAVYEERWKLGGVLFSKAFPDQLTDPAANDTARAFWEEKIRAVVDDPAVAELLTPKDHAIGAKRIVTDSGYYETYNRDNVELVDLRSTPIVGMDETGIVTTGAHYDLDMIVLATGFDAMTGSLDKLEIVGRGGRTLKETWAAGPRTYLGLGIDGFPNFFNLTGPGSPSVLANMVLHSELHVDWVADAIAYLDARGAAGIEGTPEAVADWVEECRNRAEASLLNSANSWYLGANIPGRPRVFMPFLGGFGVYREIITEVAESGYKGFAILEG test_WT_idx006791 test +nadp+ O=[N+]([O-])c1ccc(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)cc1 MAFPAGFGWAAATAAYQVEGGWDADGKGPCVWDTFTHQGGERVFKNQTGDVACGSYTLWEEDLKCIKQLGLTHYRFSLSWSRLLPDGTTGFINQKGIDYYNKIIDDLLKNGVTPIVTLYHFDLPQTLEDQGGWLSEAIIESFDKYAQFCFSTFGDRVKQWITINEANVLSVLSYDLGMFPPGIPHFGTGGYQAAHNLIKAHARSWHSYDSLFRKKQKGMVSLSLFAVWLEPADPNSVSDQEAAKRAITFHLDLFAKPIFIDGDYPEVVKSQIASMSQKQGYPSSRLPEFTEEEKKMIKGTADFFAVQYYTTRLIKYQENKKGELGILQDAEIEFFPDPSWKNVDWIYVVPWGVCKLLKYIKDTYNNPVIYITENGFPQSDPAPLDDTQRWEYFRQTFQELFKAIQLDKVNLQVYCAWSLLDNFEWNQGYSSRFGLFHVDFEDPARPRVPYTSAKEYAKIIRNNGLEAHL test_MD_idx001781 test +2-oxoglutarate N MIKSALLVLEDGTQFHGRAIGATGSAVGEVVFNTSMTGYQEILTDPSYSRQIVTLTYPHIGNVGTNDADEESSQVHAQGLVIRDLPLIASNFRNTEDLSSYLKRHNIVAIADIDTRKLTRLLREKGAQNGCIIAGDNPDAALALEKARAFPGLNGMDLAKEVTTAEAYSWTQGSWTLTGGLPEAKKEDELPFHVVAYDFGAKRNILRMLVDRGCRLTIVPAQTSAEDVLKMNPDGIFLSNGPGDPAPCDYAITAIQKFLETDIPVFGICLGHQLLALASGAKTVKMKFGHHGGNHPVKDVEKNVVMITAQNHGFAVDEATLPANLRVTHKSLFDGTLQGIHRTDKPAFSFQGHPEASPGPHDAAPLFDHFIELIEQYRKTAK test_WT_idx004680 test +l-dihydroorotate N[C@@H](CC(=O)O)C(=O)O MSNNIRIEEDLLGTREVPADAYYGVHTLRAIENFYISNNKISDIPEFVRGMVMVKKAAAMANKELQTIPKSVANAIIAACDEVLNNGKCMDQFPVDVYQGGAGTSVNMNTNEVLANIGLELMGHQKGEYQYLNPNDHVNKCQSTNDAYPTGFRIAVYSSLIKLVDAINQLREGFERKAVEFQDILKMGRTQLQDAVPMTLGQEFRAFSILLKEEVKNIQRTAELLLEVNLGATAIGTGLNTPKEYSPLAVKKLAEVTGFPCVPAEDLIEATSDCGAYVMVHGALKRLAVKMSKICNDLRLLSSGPRAGLNEINLPELQAGSSIMPAKVNPVVPEVVNQVCFKVIGNDTTVTMAAEAGQLQLNVMEPVIGQAMFESVHILTNACYNLLEKCINGITANKEVCEGYVYNSIGIVTYLNPFIGHHNGDIVGKICAETGKSVREVVLERGLLTEAELDDIFSVQNLMHPAYKAKRYTDESEQ test_WT_idx004214 test +propanoate CC(C)(OO)c1ccccc1 MPLLTIGDQFPAYQLTALIGGDLSKVDAKQPGDYFTTITSDEHPGKWRVVFFWPKDFTFVCPTEIAAFSKLNDEFEDRDAQILGVSIDSEFAHFQWRAQHNDLKTLPFPMLSDIKRELSQAAGVLNADGVADRVTFIVDPNNEIQFVSATAGSVGRNVDEVLRVLDALQSDELCACNWRKGDPTLDAGELLKASA test_WT_idx006478 test +d-kynurenine O=C=O MSPQTETKASVGFQAGVKDYKLTYYTPEYETKDTDILAAFRVTPQPGVPPEEAGAAVAAESSTGTWTTVWTDGLTSLDRYKGRCYHIEPVAGEDNQWICYVAYPLDLFEEGSVTNMFTSIVGNVFGFKALRALRLEDLRIPVAYSKTFQGPPHGIQVERDKLNKYGRPLLGCTIKPKLGLSAKNYGRACYECLRGGLDFTKDDENVNSQPFMRWRDRFVFCAEAIYKAQAETGEIKGHYLNATAGTCEEMIKRAVFARELGVPIVMHDYITGGFTANTSLAHYCRDNGLLLHIHRAMHAVIDRQKNHGMHFRVLAKALRMSGGDHIHSGTVVGKLEGEREMTLGFVDLLRDDFIEKDRARGIFFTQDWASMPGVIPVASGGIHVWHMPALTEIFGDDSVLQFGGGTLGHPWGNAPGAAANRVALEACVQARNEGRDLAREGNEIIRAACKWSPELAAACEVWK test_WT_idx012671 test +2,3-butanediol OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MANNSLEQKAEQVLAPLRLSKEKLQDLSKTFSDELLRGLEMHKRHGLKWVPEECSLRMLDSCVSEIPTGNEKGVFYALDFGGTNVRAVRCELLGGGRIRSQQFLKNLYECGGEIDLMARETSASQLFDVLAGCVGELVEENNEKELLKKKAAKLGFTFSFPCAQRSLNNSVLESWTKGFATGHDTDDPVVGKDVVPLLAAAFARQGLGLECEAVVNDTVGTLLSCAYQKGPGGPPCTVGVILGTGANCCYWEPQAAAFGYRGAVVNVECGNFNKNLPTTPADEAIDNKSPNKKHQLFEKMISGFYLGELVRLLTLEIFGAAAPAKAREEFSFDAKQAAVLAASLMPGKEEDPALASSCKVLLKESWGWDLDAAALKVMRQIGFAVFDRSAALAAVSIAVLVQRTRSLETDGGVTVAVDGSLYVRNEWYGLRIRTFLKELLGEKVDKVFLRAADDGSGKGAAICVAALH test_WT_idx009512 test +carbamoyl phosphate CC(O)=NCCc1c[nH]c2ccc(O)cc12 MGSTAETQLTPVQVTDDEAALFAMQLASASVLPMALKSALELDLLEIMAKNGSPMSPTEIASKLPTKNPEAPVMLDRILRLLTSYSVLTCSNRKLSGDGVERIYGLGPVCKYLTKNEDGVSIAALCLMNQDKVLMESWYHLKDAILDGGIPFNKAYGMSAFEYHGTDPRFNKVFNNGMSNHSTITMKKILETYKGFEGLTSLVDVGGGIGATLKMIVSKYPNLKGINFDLPHVIEDAPSHPGIEHVGGDMFVSVPKGDAIFMKWICHDWSDEHCVKFLKNCYESLPEDGKVILAEFILPETPDSSLSTKQVVHVDCIMLAHNPGGKERTEKEFEALAKASGFKGIKVVCDAFGVNLIELLKKL test_MD_idx004931 test +isocitrate O=C(O)CC(=O)C(=O)O MTAAKPNPYAAKPGDYLSNVNNFQLIDSTLREGEQFANAFFDTEKKIEIARALDDFGVDYIELTSPVASEQSRKDCEAICKLGLKAKILTHIRCHMDDAKVAVETGVDGVDVVIGTSKFLRQYSHGKDMNYIAKSAVEVIEFVKSKGIEIRFSSEDSFRSDLVDLLNIYKTVDKIGVNRVGIADTVGCANPRQVYELIRTLKSVVSCDIECHFHNDTGCAIANAYTALEGGARLIDVSVLGIGERNGITPLGGLMARMIVAAPDYVKSKYKLHKIRDIENLVADAVEVNIPFNNPITGFCAFTHKAGIHAKAILANPSTYEILDPHDFGMKRYIHFANRLTGWNAIKARVDQLNLNLTDDQIKEVTAKIKKLGDVRSLNIDDVDSIIKNFHAEVSTPQVLSAKKNKKNDSDVPELATIPAAKRTKPSA test_WT_idx002235 test +2-phospho-d-glycerate CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MSELTLRTIADEDDYESYMASAYSVFLRDPQKDEIEVNRKFTELDRMIGFHDGKKWVATTGAFSRHVVLPGGAVVPVAAVTAVTVSPTHRRRGLLTTMMRHQLADIRSRGESLAMLFASEALIYGRFGYGVATESAELSGQVRELAFRPTVDLGDGTLEEVSAETFLASAPAIYDAVIPGLPGQMSRTPEWWASWTLDSEELQKESGKVRFVLHYESDGTASGFAIYRPKPGWGDAGPNAELHVQEVLGTNPRSYARTWRYLLDMDLVRKIKYHGASVQEELRYLVANHPSLECVVSDAIQVRLVDIPRALAQRRYAADVDVVLEVTDDFLPENSGRYRLRGGLDHASCEITTDDADIALTVRDLGSVYMGGVSLQVLASAGLVTELRAGAVQRAATAFGWPVAPSAPDDF test_WT_idx008436 test +isochorismate N[C@@H](Cc1ccc(O)cc1)C(=O)O MAGNGAIVESDPLNWGAAAAELSGSHLDEVKRMVAQARQPVVKIEGSTLRVGQVAAVASAKDASGVAVELDEEARPRVKASSEWILDCIAHGGDIYGVTTGFGGTSHRRTKDGPALQVELLRHLNAGIFGTGSDGHTLPSEVVRAAMLVRINTLLQGYSGIRFEILEAITKLLNTGVSPCLPLRGTITASGDLVPLSYIAGLITGRPNAQATTVDGRKVDAAEAFKIAGIEGGFFKLNPKEGLAIVNGTSVGSALAATVMYDANVLAVLSEVLSAIFCEVMNGKPEYTDHLTHKLKHHPGSIEAAAIMEHILDGSAFMKHAKKVNELDPLLKPKQDRYALRTSPQWLGPQIEVLRAATKSIEREVNSVNDNPVIDVHRGKALHGGNFQGTPIGVSMDNARLAIANIGKLMFAQFSELVNEFYNNGLTSNLAGSRNPSLDYGFKGTEIAMASYCSELQYLGNPITNHVQSAEQHNQDVNSLGLVSARKTAEAIDILKLMSSTYIVALCQAIDLRHLEENIKTSVKNTVTQVAKKVLTMNPSGDLSSARFSEKELITAIDREGVFTYAEDPASASLPLMTKLRAVLVDHALSSGDAEREPSVFSKITKFEEELRAVLPREVEAARVAVAEGTAPVANRIADSRSFPLYRFVREELGCVFLTGEKLKSPGEECTKVFNGINQGKLVDPMLECLKEWDGKPLPINVVN test_WT_idx013232 test +maltose O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO MIEVEERNGIYRIRVNNPIPPVEFNFQGERVDKIPEGLKIIEGENSVVVEKKLELEEHIVGLGEKATELDRKRFRYVMYNVDAGAYKRFQDPLYANIPFFISIYKGKATGYFVNSASKVIIDVGFTHYSKVIITIPHKDVEIYVFEGPTPEKVIEKYTDVTGKPYLPPKWAFGYLISRFSYFPQDEIVKLLDLMKEFKVTGIFLDIDYMDSYKLFTWDKEKFPDVKKFIEEVHGRGVKIITIVDHSIKADQNYDVFLSGLGKYCETDKGELFVGKLWPGNSVYPDFFREETRKWWSELISKWLSQGIDGIWLDMNEPTDFSQYKEGGDRLLLAFPKNVIHYHKGKKVYHELVRNAYPYYEAMATYEGFKNKEEVFILTRGGYAGIQKFAGIWTGDNTPSWDDLKLQLQLILGLSISGIAYIGIDIGGFQGRGFEKIDNSLELLVKYFEIAMFFPMFRTHKGKDGIDTEPTFLPDYYKERVKRVIETRYNFLSYIYSLAIEAHETGHPIIRPLFYEFPDDENTYRIDDEYLVGKHVLYAPIIEKSDKRIVYLPRKSKWMEFWNQEISEGWVNSKSNLPIYIREGSLIQLDDGDIVSFGDGEIKGKAARKEKKITFNSPTYVRNIISEFGIVKVDKVITQISL test_WT_idx011106 test +cis-4-methylcyclohexanol NCCS(=O)(=O)O MSERLSITPLGPYIGAQISGADLTRPLSDNQFEQLYHAVLRHQVVFLRDQAITPQQQRALAQRFGELHIHPVYPHAEGVDEIIVLDTHNDNPPDNDNWHTDVTFIETPPAGAILAAKELPSTGGDTLWTSGIAAYEALSVPFRQLLSGLRAEHDFRKAFPEYKYRKTEEEHQRWREAVAKNPPLLHPVVRTHPVSGKQALFVNEGFTTRIVDVSEKESEALLSFLFAHITKPEFQVRWRWQPNDIAIWDNRVTQHYANADYLPQRRIMHRATILGDKPFYRAG test_MD_idx000514 test +dopamine CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O MEFKYSEVVEPSTYYTEGLCEGIDVRKSKFTTLEDRGAIRAHEDWNKHIGPCGEYRGTLGPRFSFISVAVPECIPERLEVISYANEFAFLHDDVTDHVGHDTGEVENDEMMTVFLEAAHTGAIDTSNKVDIRRAGKKRIQSQLFLEMLAIDPECAKTTMKSWARFVEVGSSRQHETRFVELAKYIPYRIMDVGEMFWFGLVTFGLGLHIPDHELELCRELMANAWIAVGLQNDIWSWPKERDAATLHGKDHVVNAIWVLMQEHQTDVDGAMQICRKLIVEYVAKYLEVIEATKNDESISLDLRKYLDAMLYSISGNVVWSLECPRYNPDVSFNKTQLEWMRQGLPSLESCPVLARSPEIDSDESAVSPTADESDSTEDSLGSGSRQDSSLSTGLSLSPVHSNEGKDLQRVDTDHIFFEKAVLEAPYDYIASMPSKGVRDQFIDALNDWLRVPDVKVGKIKDAVRVLHNSSLLLDDFQDNSPLRRGKPSTHNIFGSAQTVNTATYSIIKAIGQIMEFSAGESVQEVMNSIMILFQGQAMDLFWTYNGHVPSEEEYYRMIDQKTGQLFSIATSLLLNAADNEIPRTKIQSCLHRLTRLLGRCFQIRDDYQNLVSADYTKQKGFCEDLDEGKWSLALIHMIHKQRSHMALLNVLSTGRKHGGMTLEQKQFVLDIIEEEKSLDYTRSVMMDLHVQLRAEIGRIEILLDSPNPAMRLLLELLRV test_WT_idx013142 test +o2 O=C(O)c1cc(N=C(O)Cc2ccccc2)ccc1[N+](=O)[O-] MKNRNRMIVNCVTASLMYYWSLPALAEQSSSEIKIVRDEYGMPHIYANDTWHLFYGYGYVVAQDRLFQMEMARRSTQGTVAEVLGKDFVKFDKDIRRNYWPDAIRAQIAALSPEDMSILQGYADGMNAWIDKVNTNPETLLPKQFNTFGFTPKRWEPFDVAMIFVGTMANRFSDSTSEIDNLALLTALKDKYGVSQGMAVFNQLKWLVNPSAPTTIAVQESNYPLKFNQQNSQTAALLPRYDLPAPMLDRPAKGADGALLALTAGKNRETIAAQFAQGGANGLAGYPTTSNMWVIGKSKAQDAKAIMVNGPQFGWYAPAYTYGIGLHGAGYDVTGNTPFAYPGLVFGHNGVISWGSTAGFGDDVDIFAERLSAEKPGYYLHNGKWVKMLSREETITVKNGQAETFTVWRTVHGNILQTDQTTQTAYAKSRAWDGKEVASLLAWTHQMKAKNWQEWTQQAAKQALTINWYYADVNGNIGYVHTGAYPDRQSGHDPRLPVPGTGKWDWKGLLPFEMNPKVYNPQSGYIANWNNSPQKDYPASDLFAFLWGGADRVTEIDRLLEQKPRLTADQAWDVIRQTSRQDLNLRLFLPTLQAATSGLTQSDPRRQLVETLTRWDGINLLNDDGKTWQQPGSAILNVWLTSMLKRTVVAAVPMPFDKWYSASGYETTQDGPTGSLNISVGAKILYEAVQGDKSPIPQAVDLFAGKPQQEVVLAALEDTWETLSKRYGNNVSNWKTPAMALTFRANNFFGVPQAAAEETRHQAEYQNRGTENDMIVFSPTTSDRPVLAWDVVAPGQSGFIAPDGTVDKHYEDQLKMYENFGRKSLWLTKQDVEAHKESQEVLHVQR test_WT_idx003441 test +diacetyl OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MILAGDIGGTKTTLALLSKNEHGLITLQQEQTFSSVEFPEFDEVLDKFLPAGVKVDSACFGVAGPVIEQRCEPTNLPWQLDAKALKKTLRTDRVRLLNDLEAMALGMLCLDEKDWVELNPNAKSQAGNMAVIAAGTGLGEAILYWDGARHHPIATEGGHCDFAAQTVQQDQLSNFLRKKYNGHVSFERLVSGMGFGNIYDFLVENRFAPACPAVPDCAYPSVYGCDRNAIISRLGINGEDPLCTETIRIFIELYGAEAGNLALKSFATGGVFIGGGIGPKIRSVLESGKFIEAFKAKGRFSGFLDTVSVKLSLNPRTPLMGAISYFG test_WT_idx009633 test +linoleoyl-coa CCCCCCCC1CCC(=O)O1 MRIPLVGKDSIESKDIGFTLIHEHLRVFSEAVRQQWPHLYNEDEEFRNAVNEVKRAMQFGVKTIVDPTVMGLGRDIRFMEKVVKATGINLVAGTGIYIYIDLPFYFLNRSIDEIADLFIHDIKEGIQGTLNKAGFVKIAADEPGITKDVEKVIRAAAIANKETKVPIITHSNAHNNTGLEQQRILTEEGVDPGKILIGHLGDTDNIDYIKKIADKGSFIGLDRYGLDLFLPVDKRNETTLRLIKDGYSDKIMISHDYCCTIDIGTAKPEYKPKLAPRWSITLIFEDTIPFLKRNGVNEEVIATIFKENPKKFFS test_MD_idx006604 test +penicillin g O=Cc1cccc(O)c1 MIQKVITVNGIEQNLFVDAEALLSDVLRQQLGLTGVKVGCEQGQCGACSVILDGKVVRACVTKMKRVADGAQITTIEGVGQPENLHPLQKAWVLHGGAQCGFCSPGFIVSAKGLLDTNADPSREDVRDWFQKHRNACRCTGYKPLVDAVMDAAAVINGKKPETDLEFKMPADGRIWGSKYPRPTAVAKVTGTLDYGADLGLKMPAGTLHLAMVQAKVSHANIKGIDTSEALTMPGVHSVITHKDVKGKNRITGLITFPTNKGDGWDRPILCDEKVFQYGDCIALVCADSEANARAAAEKVKVDLEELPAYMSGPAAAAEDAIEIHPGTPNVYFEQPIVKGEDTGPIFASADVTVEGDFYVGRQPHMPIEPDVAFAYMGDDGKCYIHSKSIGVHLHLYMIAPGVGLEPDQLVLVANPMGGTFGYKFSPTSEALVAVAAMATGRPVHLRYNYQQQQQYTGKRSPWEMNVKFAAKKDGTLLAMESDWLVDHGPYSEFGDLLTLRGAQFIGAGYNIPNIRGLGRTVATNHVWGSAFRGYGAPQSMFASECLMDMLAEKLGMDPLELRYKNAYRPGDTNPTGQEPEVFSLPDMIDQLRPKYQAALEKAQKESTATHKKGVGISIGVYGSGLDGPDASEAWAELNADGTITVHTAWEDHGQGADIGCVGTAHEALRPMGVAPEKIKFTWPNTATTPNSGPSGGSRQQVMTGNAIRVACENLLKACEKPGGGYYTYDELKAADKPTKITGNWTASGATHCDAVTGLGKPFVVYMYGVFMAEVTVDVATGQTTVDGMTLMADLGSLCNQLATDGQIYGGLAQGIGLALSEDFEDIKKHATLVGAGFPFIKQIPDKLDIVYVNHPRPDGPFGASGVGELPLTSPHAAIINAIKSATGVRIYRLPAYPEKVLEALKA test_WT_idx007309 test +4-(6-hydroxypyridin-3-yl)-4-oxobutanoate CC(O)=N[C@@H](CCC(=N)O)C(=O)O MTSKGPEEEHPSVTLFRQYLRIRTVQPKPDYGAAVAFFEETARQLGLGCQKVEVAPGYVVTVLTWPGTNPTLSSILLNSHTDVVPVFKEHWSHDPFEAFKDSEGYIYARGAQDMKCVSIQYLEAVRRLKVEGHRFPRTIHMTFVPDEEVGGHQGMELFVQRPEFHALRAGFALDEGIANPTDAFTVFYSERSPWWVRVTSTGRPGHASRFMEDTAAEKLHKVVNSILAFREKEWQRLQSNPHLKEGSVTSVNLTKLEGGVAYNVIPATMSASFDFRVAPDVDFKAFEEQLQSWCQAAGEGVTLEFAQKWMHPQVTPTDDSNPWWAAFSRVCKDMNLTLEPEIMPAATDNRYIRAVGVPALGFSPMNRTPVLLHDHDERLHEAVFLRGVDIYTRLLPALASVPALPSDS test_WT_idx011640 test +nadp+ O=P([O-])([O-])[O-] MGLSIGIVGATGQVGQVMRTLLDERDFPASAVRFFASARSQGRKLAFRGQEIEVEDAETADPSGLDIALFSAGSAMSKVQAPRFAAAGVTVIDNSSAWRKDPDVPLVVSEVNFERDAHRRPKGIIANPNCTTMAAMPVLKVLHDEARLVRLVVSSYQAVSGSGLAGVAELAEQARAVIGGAEQLVYDGGALEFPPPNTYVAPIAFNVVPLAGSLVDDGSGETDEDQKLRFESRKILGIPDLLVSGTCVRVPVFTGHSLSINAEFAQPLSPERARELLDGATGVQLVDVPTPLAAAGVDESLVGRIRRDPGVPDGRGLALFVSGDNLRKGAALNTIQIAELLTADL test_WT_idx001496 test +5-epiaristolochene C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O MKNTLLKLGVCVSLLGITPFVSTISSVQAERTVEHKVIKNETGTISISQLNKNVWVHTELGYFSGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFKKRVTDVIITHAHADRIGGMKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQSVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYQILAGGCLVKSASSKDLGNVADAYVNEWSTSIENVLKRYGNINLVVPGHGEVGDRGLLLHTLDLLK test_WT_idx003681 test +12'-apo-beta-carotenal O=C(O)C1=C(/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MRYFRLCIISLLATLPLAVHASPQPLEQIKLSESQLSGSVGMIEMDLASGRTLTAWRADERFPMMSTFKVVLCGAVLARVDAGDEQLERKIHYRQQDLVDYSPVSEKHLADGMTVGELCAAAITMSDNSAANLLLATVGGPAGLTAFLRQIGDNVTRLDRWETELNEALPGDARDTTTPASMAATLRKLLTSQRLSARSQRQLLQWMVDDRVAGPLIRSVLPAGWFIADKTGAGERGARGIVALLGPNNKAERIVVIYLRDTPASMAERNQQIAGIGAALIEHWQR test_WT_idx012119 test +(2r)-2-sulfanylbutanedioic acid N=C(O)CC[C@@H](N)C(=O)O MVAIIVHGGAGTIRKEERIPKVIEGVRAAVLAGWRELKRGSALDAVEEAVKALEDNPIFNAGTGSVLTLDGRVEMDAAIMRGKTLEAGAVAGIWGVKNPISVARKVMEKTDHVLLIGDGAVKFARLLGFEEYDPITEERLKQWEELRKKLIEKGETRHWKKLNELIKEYPEVLRSTVGAVAFDGEEVVAGTSTGGVFLKMFGRVGDTPIIGGGTYANEVAGASCTGLGEVAIKLALAKSATDLVRLGLDAQSASDAAISLATKYFGKDTMGIIMVDARGNVGFAKNTKHMSYAFMKDGMDEPEAGV test_WT_idx011551 test +n(omega)-(l-arginino)succinate CN[C@H](CC(C)C)C(O)=N[C@H]1C(O)=N[C@@H](CC(=N)O)C(O)=N[C@H]2C(O)=N[C@H]3C(O)=N[C@H](C(O)=N[C@H](C(=O)O)c4cc(O)cc(O)c4-c4cc3ccc4O)[C@H](O)c3ccc(c(Cl)c3)Oc3cc2cc(c3O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccc(cc2Cl)[C@H]1O MRVLLSVCGTRGDVEIGVALADRLKALGVQTRMCAPPAAEERLAEVGVPHVPVGLPQHMMLQEGMPPPPPEEEQRLAAMTVEMQFDAVPGAAEGCAAVVAVGDLAAATGVRSVAEKLGLPFFYSVPSPVYLASPHLPPAYDEPTTPGVTDIRVLWEERAARFADRYGPTLNRRRAEIGLPPVEDVFGYGHGERPCWPADPVLAPLQPDVDAVQTGAWLLSDERPLPPELEAFLAAGSPPVHIGFGSSSGRGIADAAKVAVEAIRAQGRRVILSRGWTELVLPDDRDDCFAIDEVNFQALFRRVAAVIHHGSAGTEHVATRAGVPQLVIPRNTDQPYFAGRVAALGIGVAHDGPTPTFESLSAALTTVLAPETRARAEAVAGMVLTDGAAAAADLVLAAVGREKPAVPA test_WT_idx008786 test +estrone CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O MSWIKEGELSLWERFCANIIKAGPMPKHIAFIMDGNRRYAKECQVERQEGHSQGFNKLAETLRWCLNLGILEVTVYAFSIENFKRSKSEVDGLMDLARQKFSRLMEEKEKLQKHGVCIRVLGDLHLLPLDLQELIAQAVQATKNYNKCFLNVCFAYTSRHEISNAVREMAWGVEQGLLDPSDISESLLDKCLYTNRSPHPDILIRTSGEVRLSDFLLWQTSHSCLVFQPVLWPEYTFWNLFEAILQFQMNHSVLQKARDMYAEERKRQQLERDQATVTEQLLREGLQASGDAQLRRTRLHKLSARREERVQGFLQALELKRADWLARLGTASA test_MD_idx001257 test +l-alanine CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MPWLLPREIAPLHQKALDRYLGSLTERLSDPNVDRNALVREELARLLYGRPYEELLEANPLAAMGLDPEGITFEAEYYAATDLEKFRRVKPLLWFWKVLDLTPLGQSVHSGVAIRRALAPFIFKRVGKNPKFFQNVEFSVGYNLELGDDVVVHRYVFLDDIGGIKIGDRTSLSDYVNVYSHTHHVLASPDVTLKETIIGSGVRITYHATVLAGVRIGDDAMVGTGAVVTKDIPPHAIALGIPARPVRYKVRHDCPYCRKGEPHPSDLVPKLPDRKGNPDYPDFLPPGFGTREAGS test_WT_idx008359 test +n6-(l-1,3-dicarboxypropyl)-l-lysine N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 MDRVAKAREIIEKAKAENRPLVEPEAKEILKLYGIPVPEFKVARNEEEAVKFSGEIGYPVVMKIVSPQIIHKSDAGGVKINIKNDEEAREAFRTIMQNARNYKPDADLWGVIIYRMLPLGREVIVGMIRDPQFGPAVMFGLGGIFVEILKDVSFRVAPITKEDALEMIREIKAYPILAGARGEKPVNIEALADIIVKVGELALELPEIKEIDINPIFAYEDSAIAVDARMIL test_WT_idx004565 test +2-aminophenol O=C(O)[C@H]1NCC[C@@H]1O MFADHVFHVVDTHTEGEPTRIVLSGVNVKGEDIIEKREYFKEHYDWIRTALLHEPRGHSDQFGAVLVPSDIADFGVIYMDTSGYLDMCGHATMGVATVLVELGIIEKKEPYTTVKLETPAGLVEAKAKVKGGVVKEVTVVDVPSFYVGEFVIEYPGRGKIKVDVAFGGNFYVIADARDLGLRVRREYIKELIPTALKLIKVANEQIKVQHPRKGVQNRINLAMLTDEPEREDSDGKNVVIWGEGSVDRSPCGTGSASRVATLYSKGILKEGDIFVHESILGTQFRIKIVGTTKIGEYTAIIPEITGSAYITKISQDIISKNDPLWKGFLLR test_WT_idx013432 test +dihydroorotate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O MMKLKSNQTRTYDGDGYKKRAACLCFRSESEEEVLLVSSSRHPDRWIVPGGGMEPEEEPSVAAVREVCEEAGVKGTLGRLVGIFENQERKHRTYVYVLIVTEVLEDWEDSVNIGRKREWFKIEDAIKVLQYHKPVQASYFETLRQGYSANNGTPVVATTYSVSAQSSMSGIR test_WT_idx012420 test +caffeoyl-coa N[C@@H](CS)C(=O)O MSKVNGVPNEIKASALDIIGETPLLALDRLHPGPGRILVKCEFMNPGASIKCRSSLHMIQEARAKGLLKPGQPVLEVTSGNQGCGLAIVCAIYGHPLTVTMSKGNSVQRAIHMEALGAKCIRVPQVEGTYGNVTINDVKAAEEEGLKIAEETGAYYVNQFNNEDNANSHYLTTGPEIWRQSGHRIDAFIATVGTAGTFAGTSRYLKEKNPDIKCFVVEPEGSQPIKGTPITKPLHLLQGSGYGCIPNLFNFETMDGTLSVTDEEAVEYRKLIGEKEGLYVGYTSGANVAAAVKLLKSGLIPEDAWVVTPLNDSGLKYTPVPDSLT test_WT_idx013335 test +3-methylbutanoyl-coa O=C=O MQEILDAILSGDAASADYAALALPESYRAVTLHKGEERMFDGLASRDKDPRKSLHLDDVPLPELGPGEALVAVMASSVNYNTVWSSIFEPVSTFGFLERYGRLSPLTARHDLPYHVLGSDLAGVVLRTGAGVNAWKPGDEVVAHCLSVELESPDGHNDTMMDPEQRIWGFATNFGGLAQLALVKTNQLLPKPKHLTWEEAASPGLVNSTAYRQLVSRNGAGLKQGDNVLIWGASGGLGSYATQYALAGGATPICVVSSPRKADICRAMGAEAIIDRSAEGYRFWKDEHHQDPREWKRLGGKIREFTGGEDVDIVFEHPGRETFGASVYVTRKGGTIVTCASTSGYMHQYDNRYLWMSLKRIVGSHFANYREAFEANRLVAKGKIHPTLSKVYALEETGQAALDVHHNKHQGKVGVLCLAPREGLGVTDPELRSKHLTKINAFRNV test_MD_idx004228 test +bifenthrin CCCC(=O)Oc1ccc2c(C)cc(=O)oc2c1 MPEESSPRRTPQSIPYQDLPHLVNADGQYLFCRYWKPTGTPKALIFVSHGAGEHSGRYEELARMLMGLDLLVFAHDHVGHGQSEGERMVVSDFHVFVRDVLQHVDSMQKDYPGLPVFLLGHSMGGAIAILTAAERPGHFAGMVLISPLVLANPESATTFKVLAAKVLNLVQPNQSLGPIDSSVLSRNKTEVDIYNSDPLICRAGLKVCFGIQLLNAVSRVERALPKLTVPFLLLQGSADRLCDSKGAYLLMELAKSQDKTLKIYEGAYHVLHKELPEVTNSVFHEINMWVSQRTATAGTASPP test_MD_idx006593 test +piperacillin Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2OC(O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O MESQEPTESSQNGKQYIISEELISEGKWVKLEKTTYMDPTGKTRTWESVKQTTRKEQTADGVAVIPVLQRTLHYECIVLVKQFRPPMGGYCIEFPAGLIDDGETPEAAALRELEEETGYKGDIAECSPAVCMDPGLSNCTIHIVTVTINGDDAENARPKPKPGDGEFVEVISLPKNDLLQRLDALVAEEHLTVDARVYSYALALKHANAKPFEVPFLKF test_MD_idx007592 test +benzyl alcohol CC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MGTKNIGKGLTFEDILLVPNYSEVLPREVSLETKLTKNVSLKIPLISSAMDTVTEHLMAVGMARLGGIGIIHKNMDMESQVNEVLKVKNWISNLEKNESTPDQNLDKESTDGKDTKSNNNIDAYSNENLDNKGRLRVGAAIGVNEIERAKLLVEAGVDVIVLDSAHGHSLNIIRTLKEIKSKMNIDVIVGNVVTEEATKELIENGADGIKVGIGPGSICTTRIVAGVGVPQITAIEKCSSVASKFGIPIIADGGIRYSGDIGKALAVGASSVMIGSILAGTEESPGEKELIGDTVYKYYRGMGSVGAMKSGSGDRYFQEKRPENKMVPEGIEGRVKYKGEMEGVVYQLVGGLRSCMGYLGSASIEELWKKSSYVEITTSGLRESHVHDVEIVKEVMNYSK test_WT_idx000440 test +penicillin g N[C@H](Cc1ccccc1)C(=O)O MRVLVLGSGVIGTASAYYLARAGFEVVVVDRQDGPALETSFANAGQVSPGYASPWAAPGIPLKAMKWLLEKHAPLAIKLTSDPSQYAWMLQMLRNCTAERYAVNKERMVRLSEYSRDCLDELRAETGIAYEGRTLGTTQLFRTQAQLDAAGKDIAVLERSGVPYEVLDRDGIARVEPALAKVADKLVGALRLPNDQTGDCQLFTTRLAEMAKGLGVEFRFGQNIERLDFAGDRINGVLVNGELLTADHYVLALGSYSPQLLKPLGIKAPVYPLKGYSLTVPITNPEMAPTSTILDETYKVAITRFDQRIRVGGMAEIAGFDLSLNPRRRETLEMITTDLYPEGGDISQATFWTGLRPATPDGTPIVGATRYRNLFLNTGHGTLGWTMACGSGRYLADLMAKKRPQISTEGLDISRYSNSPENAKNAHPAPAH test_WT_idx007704 test +thiamine diphosphate N=c1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(O)n1 MAEAASCARKGTKYAEGTQPFTVLIEGNIGSGKTTYLNHFEKYKNDICLLTEPVEKWRNVNGVNLLELMYKDPKKWAMPFQSYVTLTRLQSHTAPTNKKLKIMERSIFSDRYCFVENMRRNGSLEQGMYNTLEEWYKFIEESIHVQADLIIYLRTSPEVAYERIRQRARSEESCVPLKYLQELHELHEDWLIHQRRPQSCKVLVLDADLNLENIGTEYQRSESSIFDAISSNQQPSPVLVSPSKRQRVAR test_MD_idx005902 test +h2o2 O=CC(=O)O MEVGFLGLGIMGKAMSMNLLKNGFKVTVWNRTLSKCDELVEHGASVCESPAEVIKKCKYTIAMLSDPCAALSVVFDKGGVLEQICEGKGYIDMSTVDAETSLKINEAITGKGGRFVEGPVSGSKKPAEDGQLIILAAGDKALFEESIPAFDVLGKRSFYLGQVGNGAKMELIVNMIMGSMMNAFSEGLVLADKSGLSSDTLLDILDLGAMTNPMFKGKGPSMNKSSYPPAFPLKHQQKDMRLALALGDENAVSMPVAAAANEAFKKARSLGLGDLDFSAVIEAVKFSRE test_MD_idx003174 test +penicillin g O=C(O)[C@H]1CCCN1 MRVLVLGSGVIGTASAYYLARAGFEVVVVDRQDGPALETSFANAGQVSPGYASPWAAPGIPLKAMKWLLEKHAPLAIKLTSDPSQYAWMLQMLRNCTAERYAVNKERMVRLSEYSRDCLDELRAETGIAYEGRTLGTTQLFRTQAQLDAAGKDIAVLERSGVPYEVLDRDGIARVEPALAKVADKLVGALRLPNDQTGDCQLFTTRLAEMAKGLGVEFRFGQNIERLDFAGDRINGVLVNGELLTADHYVLALGSYSPQLLKPLGIKAPVYPLKGYSLTVPITNPEMAPTSTILDETYKVAITRFDQRIRVGGMAEIAGFDLSLNPRRRETLEMITTDLYPEGGDISQATFWTGLRPATPDGTPIVGATRYRNLFLNTGHGTLGWTMACGSGRYLADLMAKKRPQISTEGLDISRYSNSPENAKNAHPAPAH test_WT_idx007706 test +1-chloro-2,4-dinitrobenzene OC[C@H]1O[C@@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O MRYGHFDDEAREYVITTPHTPYPWINYLGSEQFFSLLSHQAGGYSFYRDAKMRRLTRYRYNNIPADAGGRYLYVNDGGDVWTPSWLPVKADLDHFEARHGLGYSTITGERNGVRVETLFFVPVGENAEVQKVTVTNTSDSYKSLTLFSFVEFCLWDAQDDQTDYQRNLSIGEVEVEQESPHGSAIYHRTEYRERRDHYAVFAVNTQAEGFDTDRDTFVGAYNSLGEAAVPLKGESANSVASGWYPIGSHSVAVSLAPGESRELVYVLGYVENPDEEKWADDAKQVVNKERAHALLSRFATSEQTDAAFAALKDYWTDLLSTYSVSSNDEKLDRMVNIWNQYQCMVTFNMSRSASFFETGIGRGMGFRDSNQDLLGFVHLIPERARERIIDIASTQFADGSAYHQYQPLTKRGNNDIGSGFNDDPLWLIAGTAAYIKETGDFSILDEPVPFDNEPGSEVPLFEHLTRSFEFTVTHRGPHGLPLIGRADWNDCLNLNCFSTTPGESFQTIENQAGGVAESTFIAAQFVLYGEQYAELAARRGLADVADRARGHVAEMRDALLTDGWDGSWFLRAYDYYGNPIGTDAHDEGKIWIEPQGFAVMAGVGVGEGPQDTDAPAIKALDSVNEMLATDHGMVLQYPAYTTYQVHMGGVSTYPPGYKENGGIFCHANPWVIIAETVVGRGGRAFDYYKRITPAYREDISDVHRLEPYVYAQMIAGKEAVRHGEAKNSWLTGTAAWNFVTVSQYLLGVRPEYDGLVVDPQIGPDVPSFTVTRVARGATYEITVTNSGTDGSRGRLVVDGTPVEGNLVPYAPAGSTVRVDVTL test_MD_idx005289 test +3-iodo-l-tyrosine N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1 MNPFHDLEPGPDVPEVVYAIIEIPKGSRNKYELDKKTGLLKLDRVLYSPFFYPVDYGIIPRTWYEDDDPFDIMVIMREPVYPLTIIEARPIGLFKMIDSGDKDYKVLAVPVEDPYFKDWKDIDDVPKAFLDEIAHFFKRYKELQGKEIIVEGWEGAEAAKREILRAIEMYKEKFGKKE test_WT_idx012292 test +feruloyl-coa COc1cc(C=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)O)ccc1O MPAAAPAPTAANTTSSGSGQTVCVTGAGGFIASWIVKLLLERGYTVRGTVRNPDDSKNSHLKELEGAEERLTLHKVDLLDLESVKAVINGCDGIIHTASPVTDNPEEMVEPAVNGAKNVIIAAAEAKVRRVVFTSSIGAVYMDPSRNIDEVVDESCWSNLEYCKNTKNWYCYGKAVAEQAAWDEAKARGVDLVVVNPVLELGPLLQSTMNASTIHILKYLTGSAKTYANATQAYVHVKDVALAHVLVYEIPSASGRYLCSESSLHRGELVEILAKYFPEYPIPTKCSDEKNPRAKAYTFSNKRLKDLGLEFTPVHQCLYDTVKSLQDKGHLPLPTK test_MD_idx004042 test +nadp+ COc1cccc(OC)c1O MNTDRRALLKLTAGLLLSPLARGQAPFPEPPVLKSREGLLQVRLKVAPTPVTVAGREARLWTYGGSFPGPTLRVRPGDTVRLELENLLPESTNLHWHGLPISPKVDDPFLEIPPRETWSYVFTVPQDLAGTFWYHPHLHGRVAPQLFAGLAGALVVESPVDGIPELREAEEHLLVLKDLELASGRPAAHTPMDWINGKEGNLLLVNGASRPTLRAGKATLRLRLLNASNARYFLLKLEAHPLYLIASDGGFLEEPYEVPELLLAPGERAEVLVRFQKEGAFRLLALPYDRGVHMMGGMEHMGHGGMAMGTSQRPQTLLTLVAPPRPKPLPLPKALAKLPALSPNQARVTRRITFTEDMMAGRFFINGKTFDHRRVDFRGRVGDLEVWELENQGDMDHPFHLHTHPFQVLSVNGKAFPYRALKDVVNLKAKEVVRLLVPLRNLPGKTVFHCHIVEHEDRGMMGILEVS test_WT_idx001075 test +5alpha-androstane-3alpha-ol-17-one Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTACGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV test_MD_idx001450 test +h2o2 N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MHIGLVGLGRMGLNLALNMLDHGHEVRGYEIDKATVDKAAAQGIKGAYSLEELAGQLKTPRLVWLMIPAGKAVDEVIEQLAPLLAPGDIIVDGGNSHYRDTLRRYKFLKEKGIHLVDSGTSGGVEGARHGACCMVGAEDEVFAYLEPLFKDITVPGGYLHTGPPGSGHYVKMVHNGIEYGMMQAIGEGMEVLAGAPFKLDLKEVARVWRHGSVIRGWLMDLMEKALAKDNTLDGIKDIAYSSGEGLWTIEEALRLKVPAPVITAALLMRYRSEQEESFATKVVAALRHEFGGHDVARK test_MD_idx003059 test +shikimate C[C@@H]1N=C(O)N[C@@H]1CCCCCC(=O)O MTQAATRPTNDAGQDGGNNSDILVVARQQVLQRGEGLNQDQVLAVLQLPDDRLEELLALAHEVRMRWCGPEVEVEGIISLKTGGCPEDCHFCSQSGLFASPVRSAWLDIPSLVEAAKQTAKSGATEFCIVAAVRGPDERLMAQVAAGIEAIRNEVEINIACSLGMLTAEQVDQLAARGVHRYNHNLETARSFFANVVTTHTWEERWQTLSMVRDAGMEVCCGGILGMGETLQQRAEFAAELAELGPDEVPLNFLNPRPGTPFADLEVMPVGDALKAVAAFRLALPRTMLRFAGGREITLGDLGAKRGILGGINAVIVGNYLTTLGRPAEADLELLDELQMPLKALNASL test_WT_idx010229 test +3,4-dinitrophenyl-beta-d-xylopyranoside O=C(O)CCC(=O)C(=O)O MNPADLPDTLDVAPLTGETGEPCSFGILIKPCRAGRHIGELSVTWLRALVYSHQLVVLRGFDHFASSDSLTRYCATFGEIMMWPYGAVLELVEHANPDDHIFANSYVPLHWDGMYLDTVPEFQLFQCVHAAGDMQGGRTTFSSTNAALRIATPAVRELWARAHGRYQRSVELYSNTVEAPIIGIHPLREFPVIRFCEPPDENDATFLNPSSYSFGGINKDEEEMLLVSLMKTLRDPRVYYAHQWQTGDFVLSDNLSLLHGREQYTHHSGRHLRRVHIHGRPQIANHHLVRSE test_WT_idx007012 test +ethyl 2-phenylacetate N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKTQLIINNKFVDSESTNTFERYNQTLGEVVTSAAAASVADANNAAEVAQEAFKSWSKTGPTERRNVLLKAADILESKTAEFIDVMAKEVGSSGLWAGFNVMLAANVFREAASLATQIQGETIPTDKPGTLSMTIREPVGVILSIAPWNGPIVLAARAIAYPIVCGNSVVFKASEVSPKTHSLVVEAVIEAGLPAGVLNLLSNKPEDGESIVNALIEHKAVRRINFTGSTHVGRIIAQKAGYHLKRCLLELGGKSPQVILDDANLKEAAKAATFGSFLYQGQICMTTGRIIVDESVADEFGEIFAKLASKLPVGNPCDNNDCIVGPVVTQSSAERLNGYIDDALSKGAKLITGGKANGTVMKPTILDHVTSDMEIYHEESFGPLICMVRVKNADEALHTANDTPYGLSAAVFGKDVNRALQMAKDINAGHCHVNGTTVQNDAQAPYGGTKDSGWGRFDGRAVIDEFTELKWITIEPIVQDYPF test_WT_idx007212 test +2-phospho-d-glycerate N[C@@H](CCSC[C@H](N)C(=O)O)C(=O)O MASKQNDKDGAVRRDASFECGVKAGDWLPGFTPREETVYVHGGVEPDPLTGAILPPIYQNTTFVQESVENYLSKGFAYSRTSNPTVLSLEKKIAEIEGGFGACCFATGMAATVTIFSAFLAPGDHCLVTNCSYGGTNRCARLHFSKYNIDFEFIDFRDPTNVEKAIRPQTKVVFSESPCNPTLYLADIEAISQICKEKKVLHVCDSTFATPYMMRPLDLGADIVVQSTTKYYDGHNCTLGGAVISSTKEIHDKVFFLRNVMGNIMSAQTAFYTLLTLKTLPIRVEKQSANAQKIAEFLSKHHKVEHVIYPGIPSFPQKELALKQHKNVHGGMLAFEVKGGTEAGIRMMNHVPRPWSLCENLGACESIITCPAVFTHANMLREDRLKVGITDGFIRVSVGIEDVNDLIDGLDYALSKA test_MD_idx008464 test +l-methylphenidate OC1CCCCC1 MKYFPLFPTLVFAARVVAFPAYASLAGLSQQELDAIIPTLEAREPGLPPGPLENSSAKLVNDEAHPWKPLRPGDIRGPCPGLNTLASHGYLPRNGVATPVQIINAVQEGLNFDNQAAVFATYAAHLVDGNLITDLLSIGRKTRLTGPDPPPPASVGGLNEHGTFEGDASMTRGDAFFGNNHDFNETLFEQLVDYSNRFGGGKYNLTVAGELRFKRIQDSIATNPNFSFVDFRFFTAYGETTFPANLFVDGRRDDGQLDMDAARSFFQFSRMPDDFFRAPSPRSGTGVEVVIQAHPMQPGRNVGKINSYTVDPTSSDFSTPCLMYEKFVNITVKSLYPNPTVQLRKALNTNLDFFFQGVAAGCTQVFPYGRD test_WT_idx006492 test +laminarin O=Cc1ccccc1 MKFDKPAGENPIDQLKVVGRPHDRIDGPLKTTGTARYAYEWHEEAPNAAYGYIVGSAIAKGRLTALDTDAAQKAPGVLAVITASNAGALGKGDKNTARLLGGPTIEHYHQAIALVVAETFEQARAAASLVQAHYRRNKGAYSLADEKQAVNQPPEDTPDKNVGDFDGAFTSAAVKIDATYTTPDQSHMAMEPHASMAVWDGNKLTLWTSNQMIDWCRTDLAKTLKVPVENVRIISPYIGGGFGGKLFLRSDALLAALAARAVKRPVKVMLPRPSIPNNTTHRPATLQHLRIGADQSGKITAISHESWSGNLPGGTPETAVQQSELLYAGANRHTGLRLATLDLPEGNAMRAPGEAPGLMALEIAIDELAEKAGIDPVEFRILNDTQVDPADPTRCFSRRQLIECLRTGADKFGWKQRNATPGQVRDGEWLVGHGVAAGFRNNLLEKSGARVHLEQNGTVTVETDMTDIGTGSYTILAQTAAEMLGVPLEQVAVHLGDSSFPVSAGSGGQWGANTSTSGVYAACMKLREMIASAVGFDPEQSQFADGKITNGTRSATLHEATAGGRLTAEESIEFGTLSKEYQQSTFAGHFVEVGVHSATGEVRVRRMLAVCAAGRILNPKTARSQVIGAMTMGMGAALMEELAVDDRLGYFVNHDMAGYEVPVHADIPKQEVIFLDDTDPISSPMKAKGVGELGLCGVSAAIANAVYNATGIRVRDYPITLDKLLDKLPDVV test_WT_idx007041 test +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSQARPATVLGAMEMGRRMDVTSSSASVRAFLQRGHTEIDTAFMYANGQSETILGDLGLGLGRSGCKVKIATKAAPMFGKTLKPADVRFQLETSLKRLQCPRVDLFYLHFPDHGTPIEETLQACHQLHQEGKFVELGLSNYVSWEVAEICTLCKKNGWIMPTVYQGMYNAITRQVETELFPCLRHFGLRFYAFNPLAGGLLTGRYKYQDKDGKNPESRFFGNPFSQLYMDRYWKEEHFNGIALVEKALKTTYGPTAPSMISAAVRWMYHHSQLKGTQGDAVILGMSSLEQLEQNLALVEEGPLEPAVVDAFDQAWNLVAHECPNYFR test_MD_idx000340 test +norharman O=CCc1ccc(O)cc1 MMKMEVVFVFLMLLGTINCQKLILTGRPFLHHQGIINQVSTVTKVIHHELEVAASADDIWTVYSWPGLAKHLPDLLPGAFEKLEIIGDGGVGTILDMTFVPGEFPHEYKEKFILVDNEHRLKKVQMIEGGYLDLGVTYYMDTIHVVPTGKDSCVIKSSTEYHVKPEFVKIVEPLITTGPLAAMADAISKLVLEHKSKSNSDEIEAAIITV test_WT_idx013028 test +1-chloro-2,4-dinitrobenzene CO MTHLNIANRVDSFFIPCVTLFGPGCARETGARARSLGARKALIVTDAGLHKMGLSEVVAGHIREAGLQAVIFPGAEPNPTDVNVHDGVKLFEREECDFIVSLGGGSSHDCAKGIGLVTAGGGHIRDYEGIDKSTVPMTPLISINTTAGTAAEMTRFCIITNSSNHVKMAIVDWRCTPLIAIDDPSLMVAMPPALTAATGMDALTHAIEAYVSTAATPITDACAEKAIVLIAEWLPKAVANGDSMEARAAMCYAQYLAGMAFNNASLGYVHAMAHQLGGFYNLPHGVCNAILLPHVSEFNLIAAPERYARIAELLGENIGGLSAHDAAKAAVSAIRTLSTSIGIPAGLAGLGVKADDHEVMASNAQKDACMLTNPRKATLAQVMAIFAAAM test_WT_idx005338 test +glycine NCCS(=O)(=O)O MEELTGEEVASLHSEYVMQSWHKQGGPVKPIKKADGIYFWDYDGKRYTDMSSLLVCSNLGHELPEIVDAIKEQADNMCFMAPAYASEPKSRLAKMLVDVADPDFYQRVFFTNGGADSNENAIKMARMVTGRPKIFSCYRSYHGSTIGASNASGDWRRFATELGGSAPGFVHFMNPNMYEDGYTRGVDDATVTADYLHRLDEQLQYEGPDSVAAILMESIVGANGVILPPEGYMEGVRALCDKYGILMICDEVMAGFGRTGKMFAWQNFDVKPDMFTFAKGVTCGYVPLGGVVVSKRISDYFTDHVLQCGLTYSGHTLACAAGVAAVNYYLEHDVCAHVKEMEGILKPFLESMVEKHKCVGEARCIGLFSALTIVKNKETRELMAPYHTPNSVMPQIMAKLMDLGFSTFGRETNINICPPLIITAEQLEEELPKLDKVLTWVDENLCD test_WT_idx009422 test +4-methylumbelliferyl-beta-d-glucoside OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O MTSQSTTPLGNLEETPKPDIRFPSDFVWGVATASFQIEGSTTADGRGPSIWDTFCATPGKVENGDTGDPACDHYNRYRDDVALMRELGVGAYRFSIAWPRIQPEGKGTPVEAGLDFYDRLVDCLLEAGIEPWPTLYHWDLPQALEDAGGWPNRDTAKRFADYAEIVYRRLGDRITNWNTLNEPWCSAFLGYASGVHAPGRQEPAAALAAAHHLMLGHGLAAAVMRDLAGQAGRSVRIGVAHNQTTVRPYTDSEADRDAARRIDALRNRIFTEPLVKGRYPEDLIEDVAAVTDYSFVQDGDLKTISANLDMMGVNFYNPCWVSGNRENGGSDRLPDEGYSPSVGSEHVVEVDPGLPVTAMGWPIDPTGLYDTLTRLANDYPGLPLYITENGAAFEDKVVDGAVHDTERIAYLDSHLRAAHAAIEAGVPLKGYFAWSFMDNFEWALGYGKRFGIVHVDYESQTRTVKDSGWWYSRVMRNGGIFGQE test_MD_idx006959 test +d-xylose N=c1nc(O)c2nc[nH]c2[nH]1 MKGMFTPGNGPVQISAEAIKKRVEELGGEIARDYQGKTPHLICVLNGAFIFMADLVRAIPLPLTMDFIAISSYGNAFKSSGEVELLKDLRLPIHGRDVIVVEDIVDTGLTLSYLLDYLEARKPASVRVAALLSKPSRRQVEVPIHYLGFEIEDAYVYGYGLDRAQFDRNLPFITSIRPEEE test_WT_idx009023 test +syringaldazine Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSDVAIVKEGWLHKRGEYIKTWRPRYFLLKNDGTFIGYKERPQDVDQREAPLNNFSVAQCQLMKTERPRPNTFIIRCLQWTTVIERTFHVETPEEREEWTTAIQTVADGLKKQEEEEMDFRSGSPSDNSGAEEMEVSLAKPKHRVTMNEFEYLKLLGKGTFGKVILVKEKATGRYYAMKILKKEVIVAKDEVAHTLTENRVLQNSRHPFLTALKYSFQTHDRLCFVMEYANGGELFFHLSRERVFSEDRARFYGAEIVSALDYLHSEKNVVYRDLKLENLMLDKDGHIKITDFGLCKEGIKDGATMKTFCGTPEYLAPEVLEDNDYGRAVDWWGLGVVMYEMMCGRLPFYNQDHEKLFELILMEEIRFPRTLGPEAKSLLSGLLKKDPKQRLGGGSEDAKEIMQHRFFAGIVWQHVYEKKLSPPFKPQVTSETDTRYFDEEFTAQMITITPPDQDDSMECVDSERRPHFPQFSYSASGTA test_WT_idx002707 test +isocitrate O=P(O)(O)OC[C@@H](O)[C@@H](O)c1c[nH]c2ccccc12 MERYEPLFAQLKERKEGAFVPFVTLGDPGIEQSLKIIDTLIEAGADALELGIPFSDPLADGPTIQNATLRAFAAGVTPAQCFEMLALIRQKHPTIPIGLLMYANLVFNKGIDEFYAQCEKVGVDSVLVADVPVEESAPFRQAALRHNVAPIFICPPNADDDLLRQIASYGRGYTYLLSRAGVTGAENRAALPLNHLVAKLKEYNAAPPLQGFGISAPDQVKAAIDAGAAGAISGSAIVKIIEQHINEPEKMLAALKVFVQPMKAATRS test_MD_idx002143 test +d-xylose N=c1nc(O)c2nc[nH]c2[nH]1 MEPACKYDFATSVLFTEAELHTRMRGVAQRIADDYSNCNLKPLENPLVIVSVLKGSFVFTADMVRILGDFGVPTRVEFLRASSYGHDTKSCGRVDVKADGLCDIRGKHVLVLEDILDTALTLREVVDSLKKSEPASIKTLVAIDKPGGRKIPFTAEYVVADVPNVFVVGYGLDYDQSYREVRDVVILKPSVYETWGKELERRKAAGEAKR test_WT_idx009025 test +7-aminocephalosporanic acid CC(C)C[C@H](N)C(=O)O MVETNVEARFSIFETMAMEDYEQVVFCHDKVSGLKAIIAIHDTTLGPALGGLRMWNYASDEEALIDALRLAKGMTYKNAAAGLNLGGGKAVIIGDAKTQKSEALFRAFGRYVQSLNGRYITAEDVNTTVADMDYIHMETDFVTGVSPAFGSSGNPSPVTAYGVYRGMKAAAKEVYGTDSLGGKTVAIQGVGNVAFNLCRHLHEEGAKLIVTDINQDALRRAEEAFGALVVGPDEIYSVDADIFAPCALGATLNDETIPQLKVKIIAGAANNQLKEDRHGDMLQERGILYTPDFVINAGGVINVADELDGYNRERAMKKVELVYDAVAKVIEIAKRDHLPTYRAAEKMAEERIATMGSARSQFLRRDKNILGSRG test_WT_idx007555 test +aztreonam CC(C)C[C@@H](N)C(=O)O MRVCIIGAGVIGHSTAQSIYQHFHDRIAPLTIEVYADVFTPLTTSDGAAGLWQPYLYDKGNVQETKWNKETFQYLLSCLSSPDSVRMGIFLQSGYNLCTEPLPDPSFKDTVLGFRKLTQRELDMFPGYSFGWFNTALMVEGKTYLPWLMDWLRQRKVKFYQRKIGSFKELADIGADVIINCSGVRSGDLQPDPELQPGRGQIIKVDAPWLKHWILTHDSSSGVYNSPYIIPGSRLVTVGGVFQIGNWNLQNSSVDHKGIWEAACKLDPSLQHARIVEDWTGLRPARSKVRLERETIRSGPTSFEVIHNYGHGGFGLTIHRGCAEEAARLFGQILEQKGLLAHSKSRL test_WT_idx007658 test +nad+ N[C@@H](CCl)C(=O)O MAKRIVEPFRIKMVEKIRVPSREEREAALKEAGYNPFLLPSSAVYIDLLTDSGTNAMSDHQWAAMITGDEAFAGSRNYYDLKDKAKELFNYDYIIPAHQGRGAENILFPVLLKYKQKEGKAKNPVFISNFHFDTTAAHVELNGCKAINIVTEKAFDSETYDDWKGDFDIKKLKENIAQHGADNIVAIVSTVTCNSAGGQPVSMSNLKEVYEIAKQHGIFVVMDSARFCENAYFIKARDPKYKNATIKEVIFDMYKYADALTMSAKKDPLLNIGGLVAIRDNEEIFTLARQRCVPMEGFVTYGGLAGRDMAAMVQGLEEGTEEEYLHYRIGQVKYLGDRLREAGIPIQYPTGGHAVFVDCKKLVPQIPGDQFPAQAVINALYLESGVRAVEIGSFLLGRDPATGEQKHADMEFMRLTIARRVYTNDHMDYIADALIGLKEKFATLKGLEFEYEPPVLRHFTARLKPIE test_MD_idx002115 test +4-methylumbelliferyl palmitate N=c1nc(O)c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]5[C@@H](O)[C@H](n6cnc7c(O)nc(=N)[nH]c76)O[C@@H]5COP(=O)(O)O[C@H]4[C@H]3O)c2[nH]1 MSARILVVDDIEANVRLLEAKLTAEYYEVSTAMDGPTALAMAARDLPDIILLDVMMPGMDGFTVCRKLKDDPTTRHIPVVLITALDGRGDRIQGLESGASDFLTKPIDDVMLFARVRSLTRFKLVIDELRQREASGRRMGVIAGAAAALDGLGGRVLIVDDNERQAQRVAAELGVEHAPVIESDPEKAKISAGGPVDLVIVNAAAKNFDGLRFTAALRSEERTRQLPVLAMVDPDDRGRMVKALEIGVNDILSRPIDPQELSARVKTQIQRKRYTDYLRNNLDHSLELAVTDQLTGLHNRRYMTGQLDSLVKRATLGGDPVSALLIDIDFFKKINDTFGHDIGDEVLREFALRLASNVRAIDLPCRYGGEEFVVIMPDTALADALRIAERIRMHVSGSPFTVAHGREMLNVTISIGVSATAGEGDTPEALLKRADEGVYQAKASGRNAVVGKAA test_MD_idx006506 test +nad+ CC(=O)OC[C@H](N)C(=O)O MASLVNNAYAALRTSKLELREVKNLANFRVGPPSSLSCNNFKKVSSSPITCKAVSLSPPSTIEGLNIAEDVSQLIGKTPMVYLNNVSKGSVANIAAKLESMEPCCSVKDRIGYSMIDDAEQKGVITPGKTTLVEPTSGNTGIGLAFIAAARGYKITLTMPASMSMERRVILKAFGAELVLTDPAKGMKGAVEKAEEILKKTPDSYMLQQFDNPANPKIHYETTGPEIWEDTKGKVDIFVAGIGTGGTISGVGRYLKERNPGVQVIGIEPTESNILSGGKPGPHKIQGLGAGFVPSNLDLGVMDEVIEVSSEEAVEMAKQLAMKEGLLVGISSGAAAAAAVRIGKRPENAGKLIAVVFPSFGERYLSSILFQSIREECENMKPE test_WT_idx002437 test +atp N=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(O)n1 MSAPKPFVIGIAGGTASGKTTLAQALARTLGERVALLPMDHYYKDLGHLPLEERLRVNYDHPDAFDLALYLEHAQALLRGLPVEMPVYDFRAWTRSPRRTPVRPAPVVILEGILVLYPKELRDLMDLKVFVDADADERFIRRLKRDVLERGRSLEGVVAQYLEQVKPMHLHFVEPTKRYADVIVPRGGQNPVALEMLAAKALARLARMGAA test_MD_idx006095 test +nadh N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MNHSLKPWNTFGIDHNAQHIVCAEDEQQLLNAWQYATAEGQPVLILGEGSNVLFLEDYRGTVIINRIKGIEIHDEPDAWYLHVGAGENWHRLVKYTLQEGMPGLENLALIPGCVGSSPIQNIGAYGVELQRVCAYVDSVELATGKQVRLTAKECRFGYRDSIFKHEYQDRFAIVAVGLRLPKEWQPVLTYGDLTRLDPTTVTPQQVFNAVCHMRTTKLPDPKVNGNAGSFFKNPVVSAETAKALLSQFPTAPNYPQADGSVKLAAGWLIDQCQLKGMQIGGAAVHRQQALVLINEDNAKSEDVVQLAHHVRQKVGEKFNVWLEPEVRFIGASGEVSAVETIS test_WT_idx001658 test +d-glucosamine 1-phosphate CCOC(=O)C(=O)CCc1ccccc1 MLYKELGRTGEEIPALGLGTWGIGGFETPDYSRDEEMVELLKTAIKMGYTHIDTAEYYGGGHTEELIGKAIKDFRREDLFIVSKVWPTHLRRDDLLRSLENTLKRLDTDYVDLYLIHWPNPEIPLEETLSAMAEGVRQGLIRYIGVSNFDRRLLEEAISKSQEPIVCDQVKYNIEDRDPERDGLLEFCQKNGVTLVAYSPLRRTLLSEKTKRTLEEIAKNHGATIYQIMLAWLLAKPNVVAIPKAGRVEHLRENLKATEIKLSEEEMKLLDSLG test_WT_idx004976 test +atp N[C@@H](CC(=O)O)c1ccccc1 MTHAAIDQALADAYRRFTDANPASQRQFEAQARYMPGANSRSVLFYAPFPLTIARGEGAALWDADGHRYADFIAEYTAGVYGHSAPEIRDAVIEAMQGGINLTGHNLLEGRLARLICERFPQIEQLRFTNSGTEANLMALTAALHFTGRRKIVVFSGGYHGGVLGFGARPSPTTVPFDFLVLPYNDAQTARAQIERHGPEIAVVLVEPMQGASGCIPGQPDFLQALRESATQVGALLVFDEVMTSRLAPHGLANKLGIRSDLTTLGKYIGGGMSFGAFGGRADVMALFDPRTGPLAHSGTFNNNVMTMAAGYAGLTKLFTPEAAGALAERGEALRARLNALCANEGVAMQFTGIGSLMNAHFVQGDVRSSEDLAAVDGRLRQLLFFHLLNEDIYSSPRGFVVLSLPLTDADIDRYVAAIGSFIGGHGALLPRAN test_WT_idx009397 test +l-phenylalanine O=C(O)/C=C\C(=O)CC(=O)C(=O)O MKLYNFWRSGTSHRLRIALNLKGVPYEYLAVHLGKEEHLKDAFKALNPQQLVPALDTGAQVLIQSPAIIEWLEEQYPTPALLPADADGRQRVRALAAIVGCDIAPINNRRILEYLRKTFGADEAAINAWCGTWISAGFDAYEALLAVDPKRGRYSFGDTPTLADCYLVPQVESARRFQVDLTPYPLIRAVDAACGELDAFRRAAPAAQPDSA test_MD_idx008675 test +nadh CC(O)c1ccccc1 MKKVRIFNDLKWIGDDKVTAIGMGTWGIGGYESPDYSKDNESVEVLRHGLELGINLIDTAEFYGAGHSEELVGEAIKEFERDDIFIISKVWPTHFGYEEAKRAARASAKRLGTYIDLYLLHWPGDSWEKIKETLHALEELVDEGLIRYIGVSNFDLELLKRSQEAMKKYEIVANEVKYSLKDRWPETTGLLDYMKREGIALIAYTPLEKGTLARNECLAEIGKKYGKTAAQVALNYLIWEENVIAIPKAGNKAHLEENFGAMGWRLSKEDRENARGCV test_WT_idx004709 test +l-phenylalanine C[C@@](CO)(OP(=O)(O)O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(=N)nc2O)[C@H](O)[C@@H]1O MNQLPRVGLGTDVHPIEPGRPCWLVGLLFPSADGCAGHSDGDVAVHALCDAVLSAAGLGDIGEVFGVDDPRWQGVSGADMLRHVVVLITQHGYRVGNAVVQVIGNRPKIGWRRLEAQAVLSRLLNAPVSVSATTTDGLGLTGRGEGLAAIATALVVSLR test_WT_idx004281 test +d-serine CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3 MSETELRKRQAQFTRELHGDDIGKKTGLSALMSKNNSAQKEAVQKYLRNWDGRTDKDAEERRLEDYNEATHSYYNVVTDFVEYGWGSSFHFSRFYKGESFAASIARHEHYLAYKAGIQRGDLVLDVGCGVGGPAREIARFTGCNVIGLNNNDYQIAKAKYYAKKYNLSDQMDFVKGDFMKMDFEENTFDKVYAIEATCHAPKLEGVYSEIYKVLKPGGTFAVYEWVMTDKYDENNPEHRKIAYEIELGDGIPKMFHVDVARKALKNCGFEVLVSEDLADNDDEIPWYYPLTGEWKYVQNLANLATFFRTSYLGRQFTTAMVTVMEKLGLAPEGSKEVTAALENAAVGLVAGGKSKLFTPMMLFVARKPENAETPSQTSQEATQ test_MD_idx004903 test +guanidinoacetate N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSVARIVFPPLSHVGWGALDQLVPEVKRLGAKHILVITDPMLVKIGLVDQVTSPLRQEGYSVHVYTDVVPEPPLETGEKAVAFARDGKFDLVIGVGGGSALDLAKLAAVLAVHDGSVADYLNLTGTRTLEKKGLPKILIPTTSGTGSEVTNISVLSLETTKDVVTHDYLLADVAIVDPQLTVSVPPRVTAATGIDALTHAVEAYVSVNASPTSDGLAVAAIRLISRSLRKAVANGSDKQARIDMANGSYLAGLAFFNAGVAGVHALAYPLGGQFHIAHGESNAVLLPYVMGYIRQSCTKRMADIFNALGGNSSFLSEVEASYRCVEELERFVADVGIPKTLGGFGIPESALESLTKDAVQQKRLLARSPLPLLEADIRAIYEAAFAGTIVEPHKA test_WT_idx004762 test +vitamin d3 N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 METLLVVGAGPKALAVAAKSHVLRQLGLSAPRVIAVEAHAVGGNWLASGGWTDGRHRLGTSPEKDIGFPYHSTWARGHNREINEAMMAFSWTSFLVEHGTYAEWIDRGRPSPQHHVWAKYLQWVARKIDLELVLGKVRTIRQRPTDGGAGWSVEVAGADGATTELEADGLMITGPGQSTKALAKHPRVLSIAEFWDLAGKRKLPISSRAAVIGGGQTAGSALDELVRHEMLTISVISPMATIYTRGESYFENSLFSDPTKWNALSIQERRDVIRRTDRGVFSVRVQESLLGDNRVHHLQGRVTRIVGQGDGVAVTLRNEMRADQVHNFDLVVDATGGQPLWFLDLFDSESADLLELAVGGPLTQQRIESSIGYDLAVTGLGAKLYLPNMAALAQGPGFPNLSCLGELSDRVLRAEPARVRAGARQLAAQ test_MD_idx003695 test +3alpha-hydroxy-5beta-pregnane-20-one CC[C@H](C)[C@H](N)C(=O)O MNVFFMFSLLFLAALGSCADDRNPLAECFQENDYEEFLEIARNGLKATSNPKHVVIVGAGMAGLSAAYVLAGAGHQVTVLEASERPGGRVRTYRNEEAGWYANLGPMRLPEKHRIVREYIRKFDLRLNEFSQENDNAWYFIKNIRKKVGEVKKDPGLLKYPVKPSEAGKSAGQLYEESLGKVVEELKRTNCSYILNKYDTYSTKEYLIKEGDLSPGAVDMIGDLLNEDSGYYVSFIESLKHDDIFAYEKRFDEIVDGMDKLPTAMYRDIQDKVHFNAQVIKIQQNDQKVTVVYETLSKETPSVTADYVIVCTTSRAVRLIKFNPPLLPKKAHALRSVHYRSGTKIFLTCTTKFWEDDGIHGGKSTTDLPSRFIYYPNHNFTNGVGVIIAYGIGDDANFFQALDFKDCADIVFNDLSLIHQLPKKDIQSFCYPSVIQKWSLDKYAMGGITTFTPYQFQHFSDPLTASQGRIYFAGEYTAQAHGWIDSTIKSGLRAARDVNLASENPSGIHLSNDNEL test_WT_idx001787 test +hexanal CC(=N)N1CC[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)C1 MRTLTTLGLALLLAQPAVAAQAVLPQLQPYTAPAAWLTPVAPLRIADNTWHIGTASITALLVKTPEGAVLLDGGMPQVADHLLANMRELGVAPGDLKLILHSHAHIDHVGPLAAIKKATGAQLVSNAESAVLLQRGDSQDIHFGDDMVFAPVQVDRLVQDGETVELGGMTFTAHFTPGHTPGSLSWTWTDRRDGKPLRIAYSDSLSAPGYSLWMNPRFPKIAEAFRSGFAAVRALPCDLLITPHAEASGWDYTNAEHPNPSPMSCKAYADKAEAAFDAQLKKQRGG test_WT_idx012131 test +isocitrate CCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MNHLRAEGPASVLAIGTANPENILLQDEFPDYYFRVTKSEHMTQLKEKFRKICDKSMIRKRNCFLNEEHLKQNPRLVEHEMQTLDARQDMLVVEVPKLGKDACAKAIKEWGQPKSKITHLIFTSASTTDMPGADYHCAKLLGLSPSVKRVMMYQLGCYGGGTVLRIAKDIAENNKGARVLAVCCDIMACLFRGPSESDLELLVGQAIFGDGAAAVIVGAEPDESVGERPIFELVSTGQTILPNSEGTIGGHIREAGLIFDLHKDVPMLISNNIEKCLIEAFTPIGISDWNSIFWITHPGGKAILDKVEEKLHLKSDKFVDSRHVLSEHGNMSSSTVLFVMDELRKRSLEEGKSTTGDGFEWGVLFGFGPGLTVERVVVRSVPIKY test_WT_idx002169 test +dump OC[C@@H](O)C(O)[C@@H](O)CO MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAHVVAVSRTQADLDSLVSECPGVETVCVDLADWEATEQALSSVGPVDLLVNNAAVALLQPFLEVTKEAFDMSFNVNLRAVIQVSQIVARGMIARGAPGAIVNVSSQASQRALANHSVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTSMGRTNWSDPHKAKVMLDRIPLGKFAEVENVVDAILFLLSHRSNMTTGSTLPVDGGFLVT test_WT_idx004833 test +(r)-s-lactoylglutathione CCCCCCCCCC(O)=N[C@H]1CCOC1=O MTVKKLYFIPAGRCMLDHSSVNSALTPGKLLNLPVWCYLLETEEGPILVDTGMPESAVNNEGLFNGTFWEGQILPKMTEEDRIVNILKRVGYEPDDLLYIISSHLHFDHAGGNGAFTNTPIIVQRTEYEAALHREEYMKECILPHLNYKIIEGDYEVVPGVQLLYTPGHSPGHQSLFIETEQSGSVLLTIDASYTKENFEDEVPFFGFDPELALSSIKRLKEVVKKEKPIIFFGHDIEQEKSCRVFPEYI test_MD_idx006671 test +3-oxodeoxycholic acid N=c1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)c2[nH]1 MARGQLILIEGLDRSGKSTQASILSTKLSPSKLIKFPDRSTPIGKLINEYLTNKSFTLSDQAAHLLFSANRWELSQQIQDLLNQGYFIILDRYIYSGIAYTLAKNDFHDETISQGKNKQQLNNIDWLLSPDKGLPKPDLTLFLTLDLEEISKRKGWGDERYELQQFQAKVKQCFLEILDTNKDPTIRIVDVGGKTIDQVTTQLWEIIETNKNHELINDSIQFIT test_WT_idx010019 test +ethanol O=C(O)CC(C(=O)O)C(O)C(=O)O MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGWHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL test_MD_idx000261 test +benzylpenicilloic acid CSCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)O MKERLEKLVKFMDENSIDRVFIAKPVNVYYFSGTSPLGEGYIIVDGDEATLYVPELEYEMAKEESKLPVVKFKKFDEIYEILKNTETLGIEGTLSYSMVENFKEKSNVKEFKKIDDVIKDLRIIKTKEEIEIIEKACEIADKAVMAAIEEITEGKREREVAAKVEYLMKMNGAEKPAFDTIIASGHRSALPHGVASDKRIERGDLVVIDLGALYNHYNSDITRTIVVGSPNEKQREIYEIVLEAQKRAVEAAKPGMTAKELDSIAREIIKEYGYGDYFIHSLGHGVGLEIHEWPRISQYDETVLKEGMVITIEPGIYIPKLGGVRIEDTVLITENGAKRLTKTERELL test_MD_idx007213 test +benzylamine O=C=O MSPQTETKASVGFKAGVKDYKLTYYTPEYETKDTDILAAFRVTPQPGVPPEEAGAAVAAESSTGTWTTVWTDGLTSLDRYKGRCYHIEPVPGEADQYICYIAYPLDLFEEGSVTNMFTSIVGNVFGFKALRALRLEDLRIPPAYSKTFQGPPHGIQVERDKLNKYGRPLLGCTIKPKLGLSAKNYGRACYECLRGGLDFTKDDENVNSQPFMRWRDRFVFCAEAIYKAQAETGEIKGHYLNATAATCEEMIKRAVFARELGVPIVMHDYITGGFTANTSLAHYCRDNGLLLHIHRAMHAVIDRQKNHGMHFRVLAKALRMSGGDHIHAGTVVGKLEGEREITLGFVDLLRDDFIEKDRSRGIFFTQDWVSMPGVIPVASGGIHVWHMPALTEIFGDDSVLQFGGGTLGHPWGNAPGAAANRVALEACVQARNEGRDLAREGNEIIKAACKWSPELAAACEVWK test_WT_idx012685 test +atp Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 MAEAASCARKGTKYAEGTQPFTVLIEGNIGSGKTTYLNHFEKYKDDICLLTEPVEKWRNVNGVDLLELMYKDPKKWAMPFQSYVTLTMLQSHTAPTNKKLKIMERSIFSARYCFVENMRRNGSLEQGMYNTLEEWYKFIEESIHVQADLIIYLRTSPEVAYERIRQRARSEESCVPLKYLQELHELHEDWLIHQRRPQSCKVLVLDADLNLENIGTEYQRSESSIFDAISSNQQPSPVLVSPSKRQRVAR test_MD_idx005948 test +5alpha-androstane-3alpha-ol-17-one Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHAVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV test_MD_idx001453 test +co2 CCC(O)CC(=O)C(=O)[O-] MKLEGKKVTVHDMTLRDGMHPKRHQMTLEQMKSIACGLDAAGIPLIEVTHGDGLGGSSVNYGFPAHSDEEYLGAVIPLMKQAKVSALLLPGIGTVEHLKMAKDLGVNTIRVATHCTEADVSEQHITQSRKLGLDTVGFLMMAHMASPEKLVSQALLMQGYGANCIYVTDSAGYMLPDDVKARLSAVRAALKPETELGFHGHHNLAMGVANSIAAIEAGATRIDAAAAGLGAGAGNTPMEVFIAVCARMGIETGVDVFKIQDVAEDLVVPIMDHVIRIDRDSLTLGYAGVYSSFLLFAKRASAKYGVPARDILVELGRRGMVGFQEDMIEDTAMTMARERGLTLTAA test_MD_idx008165 test +n-acetyl-d-mannosamine N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKAIVVNPPNKGVHVKEINDIHRSLTADEVLVKTIANGICGTDRGIVSGLLKFSRPPNGKNDLVLGHENLGQVIDKGPEVHGLGKGDYVVSIVRRGCGKCSNCLAGRQDFCETGEFVEAGIRGLDGFMREFYIDNASYLVKIPDEIVDIAVLLEPLSNVVKAYSELMLVQRRMTWWCKDGSYNCRNVAIVGSGPIGLMFSLMFSIQGFNAFVLNKRDPFPIEAEIVEKSNAKFINTNKDRLPNTIDLLIDTSGYPSAFIPLMSRLNKNSAIILFGTTGGEKFEVNADLITYLVENNILLFGSVNASKKDFENGVNYLTIWKYRYPSVLNRMITRVIKPEQAPEVLYTKPKGEIKTVISWV test_WT_idx005832 test +chorismate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MLTEQPNWLMQRAQLTPERIALIYEDQTVTFAELFAASKRMAEQLAAHSVRKGDTAAILLQNRAEMVYAVHACFLLGVKAVLLNTKLSTHERLFQLEDSGSGFLLTDSSFEKKEYEHIVQTIDVDELMKEAAEEIEIEAYMQMDATATLMYTSGTTGKPKGVQQTFGNHYFSAVSSALNLGITEQDRWLIALPLFHISGLSALFKSVIYGMTVVLHQRFSVSDVLHSINRHEVTMISAVQTMLASLLEETNRCPESIRCILLGGGPAPLPLLEECREKGFPVFQSYGMTETCSQIVTLSPEFSMEKLGSAGKPLFSCEIKIERDGQVCEPYEHGEIMVKGPNVMKSYFNRESANEASFQNGWLKTGDLGYLDNEGFLYVLDARSDLIISGGENIYPAEVESVLLSHPAVAEAGVSGAEDKKWGKVPHAYLVLHKPVSAGELTDYCKERLAKYKIPAKFFVLDRLPRNASNKLLRNQLKDARKGELL test_MD_idx009183 test +(r)-tetralol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MTTLQIDHIRAKFHIDDYNQKAPDVARQFERIHDEVNPNVVMTFGGDGTFLKAFHENYHLQLPYLGINCGNVGYLINPIQEVMDSIEQNKPLKCYSYPCLKVDASNGSTQLSTQLAFNDAWIERLNGQCCWFEVIINGVVRIPKLCCDGIVVCTPAGSTGYSKSIGVMPIPPNANMIGFVPNNASYPLGIRPLYLPLDTEVIVKNIQPNRRKTRGFYDGVELNEITELKIKAIENGCRVIYAHEENLNKTYINKVTKDFFE test_WT_idx009686 test +d-glucose 6-phosphate CC(C)=CCC/C(C)=C/COP(=O)(O)OP(=O)(O)O MLPPSDSKDPRPWQILSQALGFPNYDQELWWQNTAETLNRVLEQCDYSVHLQYKYLAFYHKYILPSLGPFRRPGVEPEYISGLSHGGHPLEISVKIDKSKTICRLGLQAIGPLAGTARDPLNSFGDRELLKNLATLLPHVDLRLFDHFNAQVGLDRAQCAVATTKLIKESHNIVCTSLDLKDGEVIPKVYFSTIPKGLVTETPLFDLTFAAIEQMEVYHKDAPLRTALSSLKDFLRPRVPTDASITPPLTGLIGVDCIDPMLSRLKVYLATFRMDLSLIRDYWTLGGLLTDAGTMKGLEMVETLAKTLKLGDEACETLDAERLPFGINYAMKPGTAELAPPQIYFPLLGINDGFIADALVEFFQYMGWEDQANRYKDELKAKFPNVDISQTKNVHRWLGVAYSETKGPSMNIYYDVVAGNVARV test_WT_idx009074 test +1-phenyl-1,2-propanedione CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccc(O)cc1 MSTTHNVPQGDLVLRTLAMPADTNANGDIFGGWLMSQMDIGGAILAKEIAHGRVVTVRVEGMTFLRPVAVGDVVCCYARCVQKGTTSVSINIEVWVKKVASEPIGQRYKATEALFKYVAVDPEGKPRALPVE test_WT_idx010661 test +l-lysine N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MTDTLNPLVAAQEKVRIACEKLGCDPAVYELLKEPQRVIEISIPVKMDDGTVKVFKGWRSAHSSAVGPSKGGVRFHPNVNMDEVKALSLWMTFKGGALGLPYGGGKGGICVDPAELSERELEQLSRGWVRGLYKYLGDRIDIPAPDVNTNGQIMSWFVDEYVKLNGERMDIGTFTGKPVAFGGSEGRNEATGFGVAVVVRESAKRFGIKMEDAKIAVQGFGNVGTFTVKNIERQGGKVCAIAKWDRNEGNYALYNENGIDFKELLAYKEANKTLIGFPGAERITDEEFWTKEYDIIVPAALENVITGERAKTINAKLVCEAANGPTTPEGDKVLTERGINLTPDILTNSGGVLVSYYEWVQNQYGYYWTEAEVEEKQEADMMKAIKGVFAVADEYNVTLREAVYMYAIKSIDVAMKLRGWY test_MD_idx004378 test +hre-664 N[C@@H]1CON=C1O MRVVVIGAGVIGLSTALCIHERYHSVLQPLDIKVYADRFTPLTTTDVAAGLWQPYLSDPNNPQEADWSQQTFDYLLSHVHSPNAENLGLFLISGYNLFHEAIPDPSWKDTVLGFRKLTPRELDMFPDYGYGWFHTSLILEGKNYLQWLTERLTERGVKFFQRKVESFEEVAREGADVIVNCTGVWAGALQRDPLLQPGRGQIMKVDAPWMKHFILTHDPERGIYNSPYIIPGTQTVTLGGIFQLGNWSELNNIQDHNTIWEGCCRLEPTLKNARIIGERTGFRPVRPQIRLEREQLRTGPSNTEVIHNYGHGGYGLTIHWGCALEAAKLFGRILEEKKLSRMPPSHL test_WT_idx007672 test +1-pyrroline-2-carboxylate CC(C)C[C@@H](N)C(=O)O MAKIVVIGAGVAGLTTALQLLRKGHEVTIVSEFTPGDLSIGYTSPWAGANWLTFYDGGKLADYDAVSYPILRELARSSPEAGIRLISQRSHVLKRDLPKLEVAMSAICQRNPWFKNTVDSFEIIEDRSRIVHDDVAYLVEFRSVCIHTGVYLNWLMSQCLSLGATVVKRRVNHIKDANLLHSSGSRPDVIVNCSGLFARFLGGVEDKKMYPIRGQVVLVRNSLPFMASFSSTPEKENEDEALYIMTRFDGTSIIGGCAQPNNWSSEPDPSLTHRILSRALDRFPELTKDGPLDIVRECVGHRPGREGGPRVELEKIPGVGFVVHNYGAAGAGYQSSYGMADEAVSYVERALTRPNL test_MD_idx004549 test +norbelladine CC(C)=CCC/C(C)=C/COP(=O)(O)OP(=O)(O)O MEFKYSEVVEPSTYYTEGLCEGIDVRKSKFTTLEDRGAIRAHEDWNKHIGPCGEYRGTLGPRFSFISVAVPECIPERLEVISYANEFAFLHDDVTDHVGHDTGEVENDEMMTVFLEAAHTGAIDTSNKVDIRRAGKKRIQSQLFLEMLAIDPECAKTTMKSWARFVEVGSSRQHETRFVELAKYIPYRIMDVGEMFWFGLVTFGLGLHIPDHELELCRELMANAWIAVGLQNDIWSWPKERDAATLHGKDHVVNAIWVLMQEHQTDVDGAMQICRKLIVEYVAKYLEVIEATKNDESISLDLRKYLDAMLYSISGNVVWSLECPRYNPDVSFNKTQLEWMRQGLPSLESCPVLARSPEIDSDESAVSPTADESDSTEDSLGSGSRQDSSLSTGLSLSPVHSNEGKDLQRVDTDHIFFEKAVLEAPYDYIASMPSKGVRDQFIDALNDWLRVPDVKVGKIKDAVRVLHNSSLLLDDFQDNSPLRRGKPSTHNIFGSAQTVNTATYSIIKAIGQIMEFSAGESVQEVMNSIMILFQGQAMDLFWTYNGHVPSEEEYYRMIDQKTGQLFSIATSLLLNAADNEIPRTKIQSCLHRLTRLLGRCFQIRDDYQNLVSADYTKQKGFCEDLDEGKWSLALIHMIHKQRSHMALLNVLSTGRKHGGMTLEQKQFVLDIIEEEKSLDYTRSVMMDLHVQLRAEIGRIEILLDSPNPAMRLLLELLRV test_WT_idx013143 test +nadph O=P([O-])([O-])OP(=O)([O-])[O-] MDLLAELQWRGLVNQTTDEDGLRKLLNEERVTLYCGFDPTADSLHIGHLATILTMRRFQQAGHRPIALVGGATGLIGDPSGKKSERTLNAKETVEAWSARIKEQLGRFLDFEADGNPAKIKNNYDWIGPLDVITFLRDVGKHFSVNYMMAKESVQSRIETGISFTEFSYMMLQAYDFLRLYETEGCRLQIGGSDQWGNITAGLELIRKTKGEARAFGLTIPLVTKADGTKFGKTESGTIWLDKEKTSPYEFYQFWINTDDRDVIRYLKYFTFLSKEEIEALEQELREAPEKRAAQKTLAEEVTKLVHGEEALRQAIRISEALFSGDIANLTAAEIEQGFKDVPSFVHEGGDVPLVELLVSAGISPSKRQAREDIQNGAIYVNGERLQDVGAILTAEHRLEGRFTVIRRGKKKYYLIRYA test_WT_idx004503 test +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MLTQKTKDIVKATAPVLAEHGYDIIKCFYQRMFEAHPELKNVFNMAHQEQGQQQQALARAVYAYAENIEDPNSLMAVLKNIANKHASLGVKPEQYPIVGEHLLAAIKEVLGNAATDDIISAWAQAYGNLADVLMGMESELYERSAEQPGGWKGWRTFVIREKRPESDVITSFILEPADGGPVVNFEPGQYTSVAIDVPALGLQQIRQYSLSDMPNGRSYRISVKREGGGPQPPGYVSNLLHDHVNVGDQVKLAAPYGSFHIDVDAKTPIVLISGGVGLTPMVSMLKVALQAPPRQVVFVHGARNSAVHAMRDRLREAAKTYENLDLFVFYDQPLPEDVQGRDYDYPGLVDVKQIEKSILLPDADYYICGPIPFMRMQHDALKNLGIHEARIHYEVFGPDLFAE test_WT_idx001311 test +d-xylulose O=P([O-])([O-])OC1C(OP(=O)([O-])[O-])C(OP(=O)([O-])[O-])C(OP(=O)(O)O)C(OP(=O)([O-])O)C1OP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+] MTFLLLLLFCFLSPAISSAHSIPSTLDGPFVPVTVPLDTSLRGQAIDLPDTDPRVRRRVIGFEPEQISLSLSSDHDSIWVSWITGEFQIGKKVKPLDPTSINSVVQFGTLRHSLSHEAKGHSLVYSQLYPFDGLLNYTSGIIHHVRITGLKPSTIYYYRCGDPSRRAMSKIHHFRTMPVSSPSSYPGRIAVVGDLGLTYNTTDTISHLIHNSPDLILLIGDVSYANLYLTNGTSSDCYSCSFPETPIHETYQPRWDYWGRFMENLTSKVPLMVIEGNHEIELQAENKTFEAYSSRFAFPFNESGSSSTLYYSFNAGGIHFVMLGAYIAYDKSAEQYEWLKKDLAKVDRSVTPWLVASWHPPWYSSYTAHYREAECMKEAMEELLYSYGTDIVFNGHVHAYERSNRVYNYELDPCGPVYIVIGDGGNREKMAIEHADDPGKCPEPLTTPDPVMGGFCAWNFTPSDKFCWDRQPDYSALRESSFGHGILEMKNETWALWTWYRNQDSSSEVGDQIYIVRQPDRCPLHHRLVNHC test_WT_idx010774 test +9-cis-retinal O=C[C@@H](O)[C@H](O)CO MELFLAGRRVLVTGAGKGIGRGTVQALHATGARVVAVSRTQADLDSLVRECPGIEPVCVDLGDWEATERALGSVGPVDLLVNNAAVALLQPFLEVTKEAFDRSFEVNLRAVIQVSQIVARGLIARGVPGAIVNVSSQCSQRAVTNHSVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTSMGQATWSDPHKAKTMLNRIPLGKFAEVEHVVNAILFLLSDRSGMTTGSTLPVEGGFWAC test_WT_idx000220 test +peonidin 3-o-beta-d-glucoside S MGQACEKQTDVRASALELIGNTPLVALDRLYTGPGRLLAKCEFMNPGGSIKDRASYHMIQKARLRGELKPGDLVIEATSGNQGCGLAVACSVLGHPLTLTMSKGNTVQRAIHMEALGAKCIRVPQVEGTYGNVTNADLMAAKDKAISMQKETGAFFVKQFLNEDNIEAHYTSTGPEIWHQTAGRVNAFVTAVGTSGTFMGVSKFLKKQNPKIQCYVVEPDGCEPIKGKPITKASNTLQGSSYGVVPDLFKYDVMNDTITVTDEEAEEYMHLIGKKEGLYVGYTSGANVCAAVKLLKSGKLPKNAWVVTILFDTGLKYTPVPESLM test_WT_idx013341 test +5-fluoro-l-tryptophan O=C(O)CCc1c2[nH]c(c1CC(=O)O)Cc1[nH]c(c(CC(=O)O)c1CCC(=O)O)Cc1[nH]c(c(CC(=O)O)c1CCC(=O)O)Cc1[nH]c(c(CCC(=O)O)c1CC(=O)O)C2 MEANGLGPQGFPELKNDTFLRAAWGEETDYTPVWCMRQAGRYLPEFRETRAAQDFFSTCRSPEACCELTLQPLRRFPLDAAIIFSDILVVPQALGMEVTMVPGKGPSFPEPLREEQDLERLRDPEVVASELGYVFQAITLTRQRLAGRVPLIGFAGAPWTLMTYMVEGGGSSTMAQAKRWLYQRPQASHQLLRILTDALVPYLVGQVVAGAQALQLFESHAGHLGPQLFNKFALPYIRDVAKQVKARLREAGLAPVPMIIFAKDGHFALEELAQAGYEVVGLDWTVAPKKARECVGKTVTLQGNLDPCALYASEEEIGQLVKQMLDDFGPHRYIANLGHGLYPDMDPEHVGAFVDAVHKHSRLLRQN test_WT_idx012635 test +3-hydroxypropionaldehyde C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12 MELPNIMHPVAKLSTALAAALMLSGCMPGEIRPTIGQQMETGDQRFGDLVFRQLAPNVWQHTSYLDMPGFGAVASNGLIVRDGGRVLVVDTAWTDDQTAQILNWIKQEINLPVALAVVTHAHQDKMGGMDALHAAGIATYANALSNQLAPQEGMVAAQHSLTFAANGWVEPATAPNFGPLKVFYPGPGHTSDNITVGIDGTDIAFGGCLIKDSKAKSLGNLGDADTEHYAASARAFGAAFPKASMIVMSHSAPDSRAAITHTARMADKLR test_WT_idx012093 test +cephaloridine Cc1cncc(C(=N)O)c1 MGASEAGSEKGGVTMSAKRALILVDVQNDFLPGGSLAVPDGDRIIPVLNRYIELFHRAGLPIYATRDWHPEQTREFQAYGGLWPPHCVQGTRGAEFHPDLKLTPETIIISKGMDPNEDSYSGFQGRTADGVAFAEELKRRGIEHLYVGGVATDYCVRHTVLDARRLGFRVTVLEDAIRGVDLTPGDSERALREMMEAGASLARFEDVAREMSAPAEAAPR test_MD_idx007323 test +dihydroquercetin Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MTETTKTHVILLACGSFNPITKGHIQMFERARDYLHKTGRFIVIGGIVSPVHDSYGKQGLVSSRHRLIMCQLAVQNSDWIRVDPWECYQDTWQTTCSVLEHHRDLMKRVTGCILSNVNTPSMTPVIGQPQHENTQPIYQNSNVPTKPTAAKILGKVGESLSRICCVRPPVERFTFVDENANLGTVMRYEEIELRILLLCGSDLLESFCIPGLWNEADMEVIVGDFGIVVVPRDAADTDRIMNHSSILRKYKNNIMVVKDDINHPMSVVSSTKSRLALQHGDGHVVDYLSQPVIDYILKSQLYINASG test_WT_idx010033 test +2'-(4-methylumbelliferyl)-alpha-d-n-acetylneuraminic acid CCOP(=O)(OCC)Oc1ccc([N+](=O)[O-])cc1 MAKLIALTLLGMGLALFRNHQSSYQTRLNALREVQPVELPNCNLVKGIETGSEDLEILPNGLAFISSGLKYPGIKSFNPNSPGKILLMDLNEEDPTVLELGITGSKFDVSSFNPWGISTFTDEDNAMYLLVVNHPDAKSTVELFKFQEEEKSLLHLKTIRHKLLPNLNDIVAVGPEHFYGTNDHYFLDPYLQSWEMYLGLAWSYVVYYSPSEVRVVAEGFDFANGINISPDGKYVYIAELLAHKIHVYEKHANWTLTPLKSLDFNTLVDNISVDPETGDLWVGCHPNGMKIFFYDSENPPASEVLRIQNILTEEPKVTQVYAENGTVLQGSTVASVYKGKLLIGTVFHKALYCEL test_MD_idx006869 test +nad+ N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MKLYYKVGAASLAPHIILSEAGLPYELEAVDLKAKKTADGGDYFAVNPRGAVPALEVKPGTVITQNAAILQYIGDHSDVAAFKPAYGSIERARLQEALGFCSDLHAAFSGLFAPNLSEEARAGVIANINRRLGQLEAMLSDKNAYWLGDDFTQPDAYASVIIGWGVGQKLDLSAYPKALKLRERVLARPNVQKAFKEEGLN test_MD_idx001192 test +phosphate O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O MNIFDHQIKNVDKGNVVAILGAQWGDEGKGKIIDMLSEYSDITCRFNGGANAGHTISVNDKKYALHLLPCGVLYDNNISVLGNGMVIHVKSLMEEIESVGGKLLDRLYLSNKAHILFDIHQIIDSIQETKKLKEGKQIGTTKRGIGPCYSTKASLIGIRLGTLKNFENFKNMYSKLIDHLMDLYNITEYDKEKELNLFYNYHIKLRDRIVDVISFMNTNLENNKKVLIEGANAAMLDIDFGTYPYVTSSCTTVGGVFSGLGIHHKKLNLVVGVVKSYLTRVGCGPFLTELNNDVGQYLREKGHEYGTTTKRPRRCGWLDIPMLLYVKCINSIDMINLTKLDVLSGLEEILLCVNFKNKKTGELLEKGCYPVEEEISEEYEPVYEKFSGWKEDISTCNEFDELPENAKKYILAIEKYLKTPIVWIGVGPNRKNMIVKKNFNLN test_MD_idx009334 test +atp O=C(O)[C@@H](O)c1ccccc1 MNNNDIEYNAPSEIKYIDVVNTYDLEEEASKVVPHGGFNYIAGASGDEWTKRANDRAWKHKLLYPRLAQDVEAPDTSTEILGHKIKAPFIMAPIAAHGLAHTTKEAGTARAVSEFGTIMSISAYSGATFEEISEGLNGGPRWFQIYMAKDDQQNRDILDEAKSDGATAIILTADSTVSGNRDRDVKNKFVYPFGMPIVQRYLRGTAEGMSLNNIYGASKQKISPRDIEEIAGHSGLPVFVKGIQHPEDADMAIKRGASGIWVSNHGARQLYEAPGSFDTLPAIAERVNKRVPIVFDSGVRRGEHVAKALASGADVVALGRPVLFGLALGGWQGAYSVLDYFQKDLTRVMQLTGSQNVEDLKGLDLFDNPYGYEY test_WT_idx006094 test +catechol O=C(O)[C@H](O)COP(=O)(O)O MAKVSLEKDKIKFLLVEGVHQKALESLRAAGYTNIEFHKGALDDEQLKESIRDAHFIGLRSRTHLTEDVINAAEKLVAIGCFCIGTNQVDLDAAAKRGIPVFNAPFSNTRSVAELVIGELLLLLRGVPEANAKAHRGVWNKLAAGSFEARGKKLGIIGYGHIGTQLGILAESLGMYVYFYDIENKLPLGNATQVQHLSDLLNMSDVVSLHVPENPSTKNMMGAKEISLMKPGSLLINASRGTVVDIPALCDALASKHLAGAAIDVFPTEPATNSDPFTSPLCEFDNVLLTPHIGGSTQEAQENIGLEVAGKLIKYSDNGSTLSAVNFPEVSLPLHGGRRLMHIHEARPGVLTALNKIFAEQGVNIAAQYLQTSAQMGYVVIDIEADEDVAEKALQAMKAIPGTIRARLLY test_MD_idx003284 test +propanal CCC=O MTKKIKCALIGPGNIGTDLLAKLQRSPVLEPIWMVGIDPESDGLKRAREMGIKTTADGVDGLIPHMQADGVQIVFDATSAYVHADNSRKVNALGALMIDLTPAAIGPFCVPTVNLKEHVGKGEMNVNMVTCGGQATIPMVAAVSRVQPVAYGEIVATVSSKSAGPGTRKNFDEFTRTTAGAVEKVGGAKKGKAIIILNPAEPPLIMRDTVHCLLESEPDQAKITESIHAMIKEVQKYVPGYKLVNGPVFDGLRVSVYLEVEGLGDYLPKYAGNLDIMTAAAARTAEMFAEEILAGQLTLQPVHA test_MD_idx003933 test +nitrite O=C1C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]1O MSELIVNVINGPNLGRLGRREPAVYGGTTHDELVALIEREAAELGLKAVVRQSDSEAQLLDWIHQAADAAEPVILNAGGLTHTSVALRDACAELSAPLIEVHISNVHAREEFRRHSYLSPIATGVIVGLGIQGYLLALRYLAEHVGT test_WT_idx012921 test +l-alanine O=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O MNINEILKKLINKSDLEINEAEELAKAIIRGEVPEILVSAILVALRMKGESKNEIVGFARAMRELAIKIDVPNAIDTAGTGGDGLGTVNVSTASAILLSLVNPVAKHGNRAVSGKSGSADVLEALGYNIIVPPERAKELVNKTNFVFLFAQYYHPAMKNVANVAKTLGIRTIFNILGPLTNPANAKYQLMGVFSKDHLDLLSKSAYELDFNKIILVYGEPGIDEVSPIGNTFMKIVSKRGIEEVKLNVTDFGISPIPIEKLIVNSAEDSAIKIVRAFLGKDEHVAEFIKINTAVALFALDRVGDFREGYEYADHLIEKSLDKLNEIISMNGDVTKLKTIVVKSSG test_MD_idx005486 test +d-glucose CC(C)=CCOP(=O)(O)OP(=O)(O)O MANRVSNDPDAVSQNEVQAAKRPDIAQNTDNVDSTPYRILTQFLTFPDEAQKGWWEDSGSLLSRLLQVARYDVHDQYATLLFLYKHLIPFMGPYPQRRRCVFEPYGAPIEYSINFQENKKEILRIVLDLVSIPYCTKDNPSHLDCVAAFESTLGQISPKVYNRDLYKHFADDLLPTKKDDEELTLHEMITDSNSLPAVALWGFVLEEGGDVTIKGYINPQPNAKAVGASPRERLNESLQKLDSMVDYSDSLKLVREYTMEGSWHTGDQLVSWDYGPPEVSRIKMYGAAPENVSPATIRDVWTLGGRVDKETSRKGLELAIKLWELIHMQMESPPMDRKREFLMHGMLWHYEVWPGAQYPVPKIYLPAAGTNDGRVAETISKFFYSLGWKERAESYPQMLKDIFPDVDLSQSSRLQTWISFSYTEQGGAYSTVYYQAATRSTEFLAE test_WT_idx009052 test +pyruvate CCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1 MIDPKIKKLLESTIQLPIGKASVEEIRSLFKQFSSLTPREEVGKIEDITIPGSETNIKARVYYPKTQGPYGVLVYYHGGGFVLGDIESYDPLCRAITNSCQCVTISVDYRLAPENKFPAAVVDSFDALKWVYNNSEKFNGKYGIAVGGDSAGGNLAAVTAILSKKENIKLKYQVLIYPAVSFDLITKSLYDNGEGFFLTREHIDWFGQQYLRSFADLLDFRFSPILADLNDLPPALIITAEHDPLRDQGEAYANKLLQSGVQVTSVRFNNVIHGFVSFFPFIEQGRDAIGLIGYVLRKVFYGK test_WT_idx010310 test +acetylthiocholine Oc1cccc(Cl)c1O MTDIRGLGYLRIQTTDIARWRELVVDGLGMAIGTGPEPDGLYLRVDERRARLIVLPGEVDKALAVGWEVRDEFALRSVREAVEKAGIAVEVLSEEESTYRDAEQVIAFDDPGGTRTEVFFGPVLDHSPLVTPFAGVFHTGEEGLGHVVLPTAAFAESYEFYTEVLGFLPRGATRLGGLSAPPPVRRVRFLGVNRRHHSLALCPAPPTAEPGLVHLMLEVETLDAVGQALYRVNKLGFSISSTLGRHTNDKMVSFYVRAPGGWDLEFGTESMLVDETFYTAEEITADSYWGHDWSGSEPLAAFSPPVG test_WT_idx006555 test +isocitrate O=C(O)C(=O)CC1(C(=O)O)C=CC(O)C=C1 MTSENPLLALREKISALDEKLLALLAERRELAVEVGKAKLLSHRPVRDIDRERDLLERLITLGKAHHLDAHYITRLFQLIIEDSVLTQQALLQQHLNKINPHSARIAFLGPKGSYSHLAARQYAARHFEQFIESGCAKFADIFNQVETGQADYAVVPIENTSSGAINDVYDLLQHTSLSIVGEMTLTIDHCLLVSGTTDLSTINTVYSHPQPFQQCSKFLNRYPHWKIEYTASTSAAMEKVAQAKSPHVAALGSEAGGTLYGLQVLERIEANQRQNFTRFVVLARKAINVSDQVPAKTTLLMATGQQAGALVEALLVLRNHNLIMTRLESRPIHGNPWEEMFYLDIQANLESAEMQKALKELGEITRSMKVLGCYPSENVVPVDPT test_MD_idx002168 test +acetyl-coa N[C@@H](CCO)C(=O)O MREFIPPASRFIELPDGFAMRRGGALYGARIAYETFGSLNAARDNAVLVLTALSGDAHAASRPDDPTPGWWEAMVGPGKPVDTDLWHVICVNSLGSCKGSTGPASTDPRTGEPYRLSFPELSIEDIADAAAHTVRALGISRLACVVGASMGGMSALALLARHPELARTHISLSGAVHALPFSIAVRSLQREAIRSDPGWLQGHYDEGEGPRRGMLTARKLGMMTYRSAQEWDCRFGRTRIGERRRADQGRFGPEFEVESYLDFHAQRFADRFDPNSYLYLSHAMDQFDLGDGGGGGGGAPGALSRMRVERALVMGARTDILFPLSQQQEIADGLSAGGADVSFLPVDTPAGHDAFLVDIERFGPPVAKFLAIVA test_MD_idx005086 test +l-homoserine CSCC[C@H](N)C(=O)O MAKHLFTSESVSEGHPDKIADQISDAVLDAILEQDPKARVACETYVKTGMVLVGGEITTSAWVDVEEITRNTVREIGYVHSDMGFDANSCAVLSAIGKQSPDINQGVDRADPLEQGAGDQGLMFGYATNETDVLMPAPITYAHRLVQRQAEVRKNGTLPWLRPDAKSQVTFQYDDGKIVGIDAVVLSTQHSEEIDQKSLQEAVMEEIIKPILPAEWLTSATKFFINPTGRFVIGGPMGDCGLTGRKIIVDTYGGMARHGGGAFSGKDPSKVDRSAAYAARYVAKNIVAAGLADRCEIQVSYAVGVAEPTSIMVETFGTEKVPSEQLTLLVREFFDLRPYGLIQMLDLLHPIYKETAAYGHFGREHFPWEKTDKAQLLRDAAGLK test_MD_idx005783 test +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MANEVIKCKAAVAWEAGKPLSIEEIEVAPPKAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKISVTQGKGLMPDGTSRFTCKGKTILHYMGTSTFSEYTVVADISVAKIDPLAPLDKVCLLGCGISTGYGAAVNTAKLEPGSVCAVFGLGGVGLAVIMGCKVAGASRIIGVDINKDKFARAKEFGATECINPQDFSKPIQEVLIEMTDGGVDYSFECIGNVKVMRAALEACHKGWGVSVVVGVAASGEEIATRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTHNLSFDEINKAFELMHSGKSIRTVVKI test_MD_idx000006 test +3-methylcatechol CC(C)C[C@H](N=C(O)[C@@H](N)CC(=O)O)C(O)=N[C@@H](CCCCN)C(=O)O MTEAMKITLSTQPADARWGDKATYSINNDGITLHLNGKDDLGLIQRAARKIDGLGIKQVALTGEGWDTERCWAFWAGYKGPKGVRTVMWPDLDDAQRQELDNRLTIIDWVRDTINAPAEELGPEQLAQRAVDLLCSVACDSVTYRITKGEDLREQNYMGLHTVGRGSERPPVLLALDYNPTGDKDAPVYACLVGKGITFDSGGYSIKQSAFMDSMKSDMGGAATVTGALAFAITRGLNKRVKLFLCCADNLISGNAFKLGDIIRYRNGKNVEVMNTDAEGRLVLADGLIDASAQHPQLIIDMATLTGAAKTALGNDYHALFSFDDTLAGRLLTSAAQENEPFWRLPLAEFHRNQLPSNFAELNNTGSAAYPAGASTAAGFLSHFVENYREGWLHIDCSATYRKAPVEQWAAGATGLGVRTIANLLTA test_WT_idx011455 test +fumarate CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGDCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQVYYLGGGHATDNIVVWLPTENILFGGCMLKDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP test_MD_idx001882 test +2'-(4-methylumbelliferyl)-alpha-d-n-acetylneuraminic acid CCOP(=O)(OCC)SCCSCC MQTRRVVLKSAAAAGTLLGGLAGCASVAGSIGTGDRINTVRGPITISEAGFTLTHEHICGSSAGFLRAWPEFFGSRKALAEKAVRGLRRARAAGVRTIVDVSTFDIGRDVSLLAEVSRAADVHIVAATGLWFDPPLSMRLRSVEELTQFFLREIQYGIEDTGIRAGIIKVATTGKATPFQELVLKAAARASLATGVPVTTHTAASQRDGEQQAAIFESEGLSPSRVCIGHSDDTDDLSYLTALAARGYLIGLDRIPFSAIGLEDNASASALLGIRSWQTRALLIKALIDQGYMKQILVSNDWLFGFSSYVTNIMDVMDRVNPDGMAFIPLRVIPFLREKGVPQETLAGITVTNPARFLSPTLRAS test_MD_idx006873 test +ethanol O=c1nc(O)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O MKTFIIGISGVTNSGKTTLAKNLQKHLPNCSVISQDDFFKPESEIETDKNGFLQYDVLEALNMEKMMSAISCWMESARHSVVSTDQESAEEIPILIIEGFLLFNYKPLDTIWNRSYFLTIPYEECKRRRSTRVYQPPDSPGYFDGHVWPMYLKYRQEMQDITWEVVYLDGTKSEEDLFLQVYEDLIQELAKQKCLQVTA test_WT_idx009594 test +nadp+ N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MDFYYLPGSAPCRAVQMTAAAVGVELNLKLTNLMAGEHMKPEFLKINPQHCIPTLVDNGFALWESRAICTYLAEKYGKDDKLYPKDPQKRAVVNQRLYFDAGTLYQRFADYYYPQIFAKQPANAENEKKMKDAVDFLNTFLDGHKYVAGDSLTIADLTVLATVSTYDVAGFELAKYPHVAAWYERTRKEAPGAAINEAGIEEFRKYFEK test_MD_idx001166 test +20alpha-hydroxy-4-pregnen-3-one NCC(=O)O MKRHYEAVVIGGGIIGSAIAYYLAKENKNTALFESGTMGGRTTSAAAGMLGAHAECEERDAFFDFAMHSQRLYKGLGEELYALSGVDIRQHNGGMFKLAFSEEDVLQLRQMDDLDSVSWYSKEEVLEKEPYASGDIFGASFIQDDVHVEPYFVCKAYVKAAKMLGAEIFEHTPVLHVERDGEALFIKTPSGDVWANHVVVASGVWSGMFFKQLGLNNAFLPVKGECLSVWNDDIPLTKTLYHDNCYIVPRKSGRLVVGATMKPGDWSETPDLGGLESVMKKAKTMLPAIQNMKVDRFWAGLRPGTKDGKPYIGRHPEDSRILFAAGHFRNGILLAPATGALISDLIMNKEVNQDWLHAFRIDRKEAVQI test_MD_idx000802 test +gdp N=c1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2[nH]1 MATPPKRSCPSFSASSEGTRIKKISIEGNIAAGKSTFVNILKQLCEDWEVVPEPVARWCNVQSTQDEFEELTMEQKNGGNVLQMMYEKPERWSFTFQTYACLSRIRAQLASLNGKLKDAEKPVLFFERSVYSDRYIFASNLYESECMNETEWTIYQDWHDWMNNQFGQSLELDGIIYLQATPETCLHRIYLRGRNEEQGIPLEYLEKLHYKHESWLLHRTLKTNFDYLQEVPILTLDVNEDFKDKYESLVEKVKEFLSTL test_MD_idx006192 test +nadp+ c1ccc2[nH]ccc2c1 MLASGMLLVALLVCLTVMVLMSVWQQRKSKGKLPPGPTPLPFIGNYLQLNTEQMYNSLMKISERYGPVFTIHLGPRRVVVLCGHDAVREALVDQAEEFSGRGEQATFDWVFKGYGVVFSNGERAKQLRRFSIATLRDFGVGKRGIEERIQEEAGFLIDALRGTGGANIDPTFFLSRTVSNVISSIVFGDRFDYKDKEFLSLLRMMLGIFQFTSTSTGQLYEMFSSVMKHLPGPQQQAFQLLQGLEDFIAKKVEHNQRTLDPNSPRDFIDSFLIRMQEEEKNPNTEFYLKNLVMTTLQLFVGGTETVSTTLRYGFLLLMKHPEVEAKVHEEIDRVIGKNRQPKFEDRAKMPYMEAVIHEIQRFGDVIPMSLARRVKKDTKFRDFFLPKGTEVYPMLGSVLRDPSFFSNPQDFNPQHFLNEKGQFKKSDAFVPFSIGKRNCFGEGLARMELFLFFTTVMQNFRLKSSQSPKDIDVSPKHVGFATIPRNYTMSFLPR test_MD_idx000549 test +h2o2 O=C([O-])COP(=O)([O-])[O-] MNKFEDIRGVAFDLDGTLVDSAPGLAAAVDMALYALELPVAGEERVITWIGNGADVLMERALTWARQERATQRKTMGKPPVDDDIPAEEQVRILRKLFDRYYGEVAEEGTFLFPHVADTLGALQAKGLPLGLVTNKPTPFVAPLLEALDIAKYFSVVIGGDDVQNKKPHPDPLLLVAERMGIAPQQMLFVGDSRNDIQAAKAAGCPSVGLTYGYNYGEAIDLSQPDVIYQSINDLLPALGLPHSENQESKND test_WT_idx003058 test +acetyl-coa O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MAALTRDPQFQKLQQWYREHRSELNLRRLFDANKDRFNHFSLTLNTNHGHILVDYSKNLVTEDVMRMLVDLAKSRGVEAARERMFNGEKINYTEGRAVLHVALRNRSNTPILVDGKDVMPEVNKVLDKMKSFCQRVRSGDWKGYTGKTITDVINIGIGGSDLGPLMVTEALKPYSSGGPRVWYVSNIDGTHIAKTLAQLNPESSLFIIASKTFTTQETITNAETAKEWFLQAAKDPSAVAKHFVALSTNTTKVKEFGIDPQNMFEFWDWVGGRYSLWSAIGLSIALHVGFDNFEQLLSGAHWMDQHFRTTPLEKNAPVLLALLGIWYINCFGCETHAMLPYDQYLHRFAAYFQQGDMESNGKYITKSGTRVDHQTGPIVWGEPGTNGQHAFYQLIHQGTKMIPCDFLIPVQTQHPIRKGLHHKILLANFLAQTEALMRGKSTEEARKELQAAGKSPEDLERLLPHKVFEGNRPTNSIVFTKLTPFMLGALVAMYEHKIFVQGIIWDINSFDQWGVELGKQLAKKIEPELDGSAQVTSHDASTNGLINFIKQQREARVQ test_WT_idx013643 test +5alpha-androstane-3alpha-ol-17-one CC=O MSSPAQPAVPAPLANLKIQHTKIFINNEWHNSLNGKKFPVINPATEEVICHVEEGDKADVDKAVKAARQAFQIGSPWRTMDASERGCLLNKLADLMERDRVLLATMESMNAGKIFTHAYLLDTEVSIKALKYFAGWADKIHGQTIPSDGDVFTYTRREPIGVCGQIIPWNGPLILFIWKIGAALSCGNTVIVKPAEQTPLTALYMASLIKEAGFPPGVVNVVPGYGSTAGAAISSHMDIDKVSFTGSTEVGKLIKEAAGKSNLKRVTLELGGKSPCIVFADADLDSAVEFAHQGVFFHQGQICVAASRLFVEESIYDEFVRRSVERAKKYVLGNPLDSGISQGPQIDKEQHAKILDLIESGKKEGAKLECGGGRWGNKGFFVQPTVFSNVTDEMRIAKEEIFGPVQQIMKFKSIDEVIKRANNTPYGLAAGVFTKDLDRAITVSSALQAGTVWVNCYLTLSVQCPFGGFKMSGNGREMGEQGVYEYTELKTVAMKISQKNS test_WT_idx001551 test +abieta-8,11,13-triene O=C(O)[C@@H]1CC(O)=NC(O)=N1 MNYLFKNGRYMNEEGKIVATDLLVQDGKIAKVAENITADNAEVIDVNGKLIAPGLVDVHVHLREPGGEHKETIETGTLAAAKGGFTTICAMPNTRPVPDCREHMEDLQNRIKEKAHVNVLPYGAITVRQAGSEMTDFETLKELGAFAFTDDGVGVQDASMMLAAMKRAAKLNMAVVAHCEENTLINKGCVHEGKFSEKHGLNGIPSVCESVHIARDILLAEAADCHYHVCHVSTKGSVRVIRDAKRAGIKVTAEVTPHHLVLCEDDIPSADPNFKMNPPLRGKEDHEALIEGLLDGTIDMIATDHAPHTAEEKAQGIERAPFGITGFETAFPLLYTNLVKKGIITLEQLIQFLTEKPADTFGLEAGRLKEGRTADITIIDLEQEEEIDPTTFLSKGKNTPFAGWKCQGWPVMTIVGGKIAWQKESALV test_WT_idx011771 test +h2o2 CCC(O)CO MTKIITSPSKFIQGPDELSRLSAYTERLGKKAFIIADDFVTGLVGKTVEESYAGKETGYQMALFGGECSKPEIERLCEMSKSEEADVVVGIGGGKTLDTAKAVGYYNNIPVIVAPTIASTDAPTSALSVIYKENGEFEEYLMLPLNPTFVIMDTKVIASAPARLLVSGMGDALATYFEARATKRANKTTMAGGRVTEAAIALAKLCYDTQILEGLKAKLAAEKHLVTEAVEKIIEANTYLSGIGSESGGLAAAHAIHNGLTVLEETHHMYHGEKVAFGTLAQLILEDAPKAEIEEVVSFCLSVGLPVTLGDLGVKELNEEKLRKVAELSCAEGETIYNMPFEVTPDLVYAAIVTADSVGRYYKEKWA test_MD_idx003126 test +ethanol CCCCCCO MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAAGICRSDEHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRICKNPESNYCLKNDLGNPRGTLQDGTRRFTCSGKPIHHFVGVSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSINPMLLLTGRTWKGAIFGGFKSKESVPKLVADFMAKKFSLDALITNILPFEKINEGFDLLRSGKSIRTVLTF test_WT_idx000080 test +nadh N[C@@H](CC(=O)O)C(=O)O MSEIVVSKFGGTSVADFDAMNRSADIVLSDANVRLVVLSASAGITNLLVALAEGLEPGERFEKLDAIRNIQFAILERLRYPNVIREEIERLLENITVLAEAAALATSPALTDELVSHGSLMSTLLFVEILRERDVQAQWFDVRKVMRTNDRFGRAEPDIAALAELAALQLLPRLNEGLVITQGFIGSENKGRTTTLGRGGSDYTAALLAEALHASRVDIWTDVPGIYTTDPRVVSAAKRIDEIAFAEAAEMATFGAKVLHPATLLPAVRSDIPVFVGSSKDPRAGGTLVCNKTENPPLFRALALRRNQTLLTLHSLNMLHSRGFLAEVFGILARHNISVDLITTSEVSVALTLDTTGSTSTGDTLLTQSLLMELSALCRVEVEEGLALVALIGNDLSKACGVGKEVFGVLEPFNIRMICYGASSHNLCFLVPGEDAEQVVQKLHSNLFE test_MD_idx001512 test +l-malate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)C=O)[C@@H](O)[C@H]1O MGRVYYGGVERTYLYRGRILNLALEGRYEIVEHKPAVAVIALREGRMLFVRQMRPAVGLAPLEIPAGLIEPGEDPLEAARRELAEETGLSGDLTYLFSYFVSPGFTDEKTHVFLAENLKEVEAHPDEDEAIEVVWMRPEEALERHQRGEVEFAATGLVGVLYYHAFLRGR test_MD_idx001976 test +menadione N[C@H](Cc1ccccc1)C(=O)O MRVVVIGAGVIGLSTALCIHERYHSVLQPLDVKVYADRFTPFTTTDVAAGLWQPYTSEPSNPQEANWNQQTFNYLLSHIGSPNAANMGLTPVSGYNLFREAVPDPYWKDMVLGFRKLTPRELDMFPDYRYGWFNTSLILEGRKYLQWLTERLTERGVKFFLRKVESFEEVARGGADVIINCTGVWAGVLQPDPLLQPGRGQIIKVDAPWLKNFIITHDLERGIYNSPLIIPGLQAVTLGGTFQVGNWNEINNIQDHNTIWEGCCRLEPTLKDAKIVGEYTGFRPVRPQVRLEREQLRFGSSNTEVIHNYGHGGYGLTIHWGCALEVAKLFGKVLEERNLLTMPPSHL test_MD_idx004613 test +nadph N[C@@H](Cc1ccc(O)cc1)C(=O)O MDSYVIQTDVDDSLSSVLDVHVNIGGRNSVQGRKKGRKARWDVRPSDMSNKTFSPIRAIVDNMKVQPNPNKTVISLSIGDPTVFGNLPTDPEVTQAMKDALDSGKYNGYAPSIGYLSSREEVASYYHCHEAPLEAKDVILTSGCSQAIELCLAVLANPGQNILIPRPGFSLYRTLAESMGIEVKLYNLLPEKSWEIDLKQLESLIDEKTACLVVNNPSNPCGSVFSKRHLQKILAVAERQCVPILADEIYGDMVFSDCKYEPLANLSTNVPILSCGGLAKRWLVPGWRLGWILIHDRRDIFGNEIRDGLVKLSQRILGPCTIVQGALKSILQRTPQEFYHDTLSFLKSNADLCYGALAAIPGLQPVRPSGAMYLMVGIEMEHFPEFENDVEFTERLIAEQAVHCLPATCFEYPNFFRVVITVPEVMMLEACSRIQEFCEQHYHCAEGSQEECDK test_MD_idx001303 test +l-serine N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MLLFETVREMGHEQVLFCHSKNPEIKAIIAIHDTTLGPAMGATRILPYINEEAALKDALRLSRGMTYKAACANIPAGGGKAVIIANPENKTDDLLRAYGRFVDSLNGRFITGQDVNITPDDVRTISQETKYVAGVSEKSGGPAPITSLGVFLGIKAAVESRWQSKRLDGMKVAVQGLGNVGKNLCRHLHEHDVQLFVSDVDPIKAEEVKRLFGATVVEPTEIYSLDVDIFAPCALGGILNSHTIPFLQASIIAGAANNQLENEQLHSQMLAKKGILYSPDYVINAGGLINVYNEMIGYDEEKAFKQVHNIYDTLLAIFEIAKEQGVTTNDAARRLAEDRINNSKRSKSKAIAA test_MD_idx004365 test +dihydrolipoamide N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MTRAEVGLVWAQSTSGVIGRGGDIPWSVPEELTRFKEVTMGHTVIMGRRTWESLPAKVRPLPGRRNVVVSRRPDFVAEGARVAGSLEAALAYAGSDPAPWVIGGAQIYLLALPHATRCEVTEIEIDLRRDDDDALAPALDDSWVGETGEWLASRSGLRYRFHSYRRDPRSSVRGCSPSRPS test_MD_idx004672 test +6-methyltetrahydropterin CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C MLLLGLLLLLPLLAGARLLWNWWKLRSLHLPPLAPGFLHLLQPDLPIYLLGLTQKFGPIYRLHLGLQDVVVLNSKRTIEEAMVKKWADFAGRPEPLTYKLVSRNYPDLSLGDYSLLWKAHKKLTRSALLLGIRDSMEPVVEQLTQEFCERMRAQPGTPVAIEEEFSLLTCSIICYLTFGDKIKDDNLMPAYYKCIQEVLKTWSHWSIQIVDVIPFLRFFPNPGLRRLKQAIEKRDHIVEMQLRQHKESLVAGQWRDMMDYMLQGVAQPSMEEGSGQLLEGHVHMAAVDLLICGTETTANTLSWAVVFLLHHPEIQQRLQEELDHELGPGASSSRVPYKDRARLPLLNATIAEVLRLRPVVPLALPHRTTRPSSISGYDIPEGTVIIPNLQGAHLDETVWERPHEFWPDRFLEPGKNSRALAFGCGARVCLGEPLARLELFVVLTRLLQAFTLLPSGDALPSLQPLPHCSVILKMQPFQVRLQPRGMGAHSPGQSQ test_MD_idx003737 test +ethyl 2-phenylacetate N=C(N)NCCC[C@H](N=C(O)[C@H](Cc1ccccc1)N=C(O)[C@@H]1CCCN1C(=O)[C@H](CO)N=C(O)[C@H](Cc1ccccc1)N=C(O)CN=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)C(=O)O MAQACWGCYPWLVLICACAWGHPKSLNQREDVRNCSTSPPYLPVTAVNTTAQLTALREQMLTQNLSAYIIPDTDAHMSEYIGECDQRRAWITGFIGSAGIAVVTERKAALWTDSRYWTQAERQMDCNWELHKEVSTGHIVTWLLTEIPVGGRVGFDPFLFSIDSWESYDVALQDADRELVSITVNLVDLVWGSERPPLPNAPIYALQEAFAGSTWQEKVSNIRSQMQKHHERPTAVLLSALDETAWLFNLRSSDIPYNPFFYSYTLLTDSSIRLFANKSRFSSETLQYLNSSCNSSMCVQLEDYSQIRDSIQAYTSGDVKIWIGTRYTSYGLYEVIPKEKLVEDDYSPVMITKAVKNSREQALLKASHVRDAVAVIRYLAWLEKNVPTGTVDEFSGAKRVEEFRGEEEFFSGPSFETISASGLNAALAHYSPTKELHRKLSSDEMYLLDSGGQYWDGTTDITRTVHWGTPSAFQKEAYTRVLIGNIDLSRLVFPAATSGRVVEAFARKALWDVGLNYGLGTGHGIGNFLCVHEWPVGFQYGNIPMAEGMFTSIEPGYYQDGEFGIRLEDVALVVEAKTKYPGTYLTFEVVSLVPYDRKLIDVSLLSPEQLQYLNRYYQAIREKVGPELQRRGLLEELSWLQRHTEPLSARAAPTTSLGSLMTVSALAILGWSV test_MD_idx007212 test +l-malate N[C@@H](CS)C(=O)O MHGSNKLPGFATRAIHHGYDPQDHGGALVPPVYQTATFTFPTVEYGAACFAGEQAGHFYSRISNPTLNLLEARMASLEGGEAGLALASGMGAITSTLWTLLRPGDEVLLGNTLYGSTFAFLHHGIGEFGVKLRHVDMADLQALEAAMTPATRVIYFESPANPNMHMADIAGVAKIARKHGATVVVDNTYCTPYLQRPLELGADLVVHSATKYLSGHGDITAGIVVGSQALVDRIRLQGLKDMTGAVLSPHDAALLMRGIKTLNLRMDRHCANAQVLAEFLARQPQVELIHYPGLASFPQYTLARQQMSQPGGMIAFELKGGIGAGRRFMNALQLFSRAVSLGDAESLAQHPASMTHSSYTPEERAHYGISEGLVRLSVGLEDIDDLLADVQQALKASA test_MD_idx008503 test +mg2+ OC1CCCCC1 MSSKQQFVALSDGHFIPALGFGTYKPNEVPKSKSVEATKLAIGVGYRHIDTAYVYHVEEEIGQAIQSKIKAGDVKREDMFITTKLWCTCFRPELVRPSLEKSLKNLQLDYVDLYIMHFPVPMKSGNNDFPADGQGKLLLDTVDFCATWEALETCKDAGLVKSIGVSNFNHRQLERILNKPGLKYKPVCNQVECHIYNNQSKLLDYCKSKDIVLVAFGALGTQRYKECVDQNSPVLLNDPVLCDVAKKNKRSPALIALRYLVQRGVVPLAQSFKENEMKENLQVFEFQLSSEDMKTLEGLNKNFRYLPVKCFADHPEYPYSEEY test_WT_idx005859 test +ectoine CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MLFPTMKRFLRGLVWLLGLFLFLALLLGFSGYLYLRASLPQGEGRIALEGLSAPVEVVRDGKGVVRIRAATLKDLFFAQGFVHAQERLWQMEFQRRVGQGRLSEILGEATLPQDRFLRTWGFYRAARAAYGKLYPEEKEAVDAYAAGVNAFLASGAPLPPEFRLLGFRPEPWTGPDVLVWAKMMSYDLSGNWEEELKRHRLLARGVSPKRLLELKPPYPEDAPTVLRAEDLKLPLKREEAPSALLRMAPPRFMEASNNWVVAGSRTETGKPFLANDPHLALQAPSLWFLMALEAPGLRAIGATLPGLPGVVIGRNERIAWGVTNVGADVEDLYLLEEVEGRGYRYKGRVVPYGVREEVIRVKGGREEVLKVRETVYGPVITDALEDPPKTPMALRWVSLDEEDHILMAFLGVNRAGNWEEFKKALLPYSAPSQNFVYADVEGNIGYIAPGKFPVRKEGHTGMVPVPGNGEWDWLGYRRPEEWPQAFNPARGYLVTANHKVTPKGFPYALTYDWAEPYRAERIEELLLAKEKLSLEDMKAIQQDQKSLLYRDFRPVLELLTPLSEGARAWRDRLLAWDGTMAPGSEEALVFALWYTELTRLPQREVGEAYWDEPRYLLKALKEGDKNCDQPETEYRESCLDYAALALERALDRKEALGARAWGEVHRARFPHAVLTHTPLKRLSDREVAFGGDRYTVNVGPFDPETLAMGHGPSYRQIVDLSDMEGSLFVHPMGQSGHFLSRHYADLLPLWQRGDYLPMRFGAPLGRTLLLEPLPSP test_WT_idx011598 test +atp OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O MLPRVARLNTHLVSLALLGFQITYGAITYQHPDDLPSDVDYDFIVAGGGTAGLVVASRLSENPDWNILVIEAGPSNKDAPETRVPGLAGSLPASRTDWNYTTIPQDALGGRSLNYSRAKVLGGCSSHNSMVYTRGSKDDWNHWADITGDQGLSWDSILPVMKKAEKFSKDFSNQSVDGHIDPSMHGHDGLLSVVSSYTNVSFNDLLLETTKELSDEFPFKLDLNDGNPHGLAWTQYTIDHRAERSSSATSYLESTRDNVHVLVNSRVTRIFSAGNGTDFRSVEFAVDANSPKKVLTAKKEVILSAGVIASPQVLMNSGIGGREELQAIGVDTLIDNPSVGKNLSDQAATLLMFDTTLPNTDYDVAAALTEWEDSRSGPMAYGARLNHLTWVRLLDDKLNGSDPSSGKNSPHIEFQFMQISHQLPPADAPNQVKLPDPDSIGAVLLLAVVNLYSVSHGSIILNDNDPFANPMIDLNMFGDQKDIAILREGVRSARRMFSSQAFKDVVNGTVYPPADVTSDEDLDAFLRTSAISYWHGVGTLSMSPQNASWGVVDPDFRVKGTSGLRVVDASVIPYAPAGHTQVPVYTFAEHASVLIAKSYA test_WT_idx006328 test +carbamoyl phosphate N[C@@H](Cc1ccc(O)cc1)C(=O)O MMFLRNHNSVGGAIRTAVVLQDLQFIVSNKSSALTGAVSSVHRQQIRTMSSTSNETMHNKFDLPKRYQGSTKSVWVEYIQLAAQYKPLNLGQGFPDYHAPKYALDALAAAANSPDPLANQYTRGFGHPRLVQALSKLYSQLVDRTINPMTEVLVTVGAYEALYATIQGHVDEGDEVIIIEPFFDCYEPMVKAAGGIPRFIPLKPNKTGGTISSADWVLDNNELEALFNEKTKMIIINTPHNPLGKVMDRAELEVVANLCKKWNVLCVSDEVYEHMVFEPFEHIRICTLPGMWERTITIGSAGKTFSLTGWKIGWAYGPEALLKNLQMVHQNCVYTCATPIQEAIAVGFETELKRLKSPECYFNSISGELMAKRDYMASFLAEVGMNPTVPQGGYFMVADWSSLDSKVDLTQETDARKDYRFTKWMTKSVGLQGIPPSAFYSEPNKHLGEDFVRYCFFKKDENLQKAAEILRKWKGSS test_WT_idx009466 test +4-methylumbelliferyl-beta-d-glucoside O=O MIEDNKENKDHAPERGRTAIIFSLKNEVGGLVKALKLFQEKHVNLVHIESRKSKRRNSEFEIFVDCDSNREQLNEIFQLLKSHVSIVSMNPTEHFNVQEDGDMENIPWYPKKISDLDKCANRVLMYGSDLDADHPGFKDNVYRKRRKYFADLAMNYKHGDPIPEIEFTEEEIKTWGTVYRELNKLYPTHACREYLKNLPLLTKYCGYREDNIPQLEDVSRFLKERTGFTIRPVAGYLSPRDFLAGLAFRVFHCTQYVRHSSDPLYTPEPDTCHELLGHVPLLAEPSFAQFSQEIGLASLGASDEAVQKLATCYFFTVEFGLCKQEGQLRVYGAGLLSSISELKHSLSGSAKVKPFDPKVTCKQECLITTFQEVYFVSESFEEAKEKMREFAKTIKRPFGVKYNPYTQSVQILKDTKSIASVVNELRHELDIVSDALSKMGKQLEV test_WT_idx006956 test +arachidonate OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSGPQFMKPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ test_MD_idx003316 test +allopregnanolone CCCCCCC1CCCC(=O)O1 MRIPLVGKDSIESKDIGFTLIHEHLRVFSEAVRQQWPHLYNEDEEFRNAVNEVKRAMQFGVKTIVDPTVMGLGRDIRFMEKVVKATGINLVAGTGIYIYIDLPFYFLNRSIDEIADLFIHDIKEGIQGTLNKAGFVKIAADEPGITKDVEKVIRAAAIANKETKVPIITHSNAHNNTGLEQQRILTEEGVDPGKILIGHLGDTDNIDYIKKIADKGSFIGLDRYGLDLFLPVDKRNETTLRLIKDGYSDKIMISHDYCCTIDWGTAKPEYKPKLAPRWSITLIFEDTIPFLKRNGVNEEVIATIFKENPKKFFS test_WT_idx010461 test +ribostamycin O=C(O)[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O MPSIEDELFPSTPGKFKIDRSNRQLHRCFASTSTMFLWALFLIALTASYLSFQSFVDSGSRYLTASWGGIQWEKQVRTSAQIHRSGGISVLVTGATGFVGSHVSLALRKRGDGVVGLDNFNNYYDPSLKRARRSLLSSRGIFVVEGDLNDAKLLAKLFDVVAFTHVMHLAAQAGVRYALENPQSYVHSNIAGLVNLLEICKAANPQPAIVWASSSSVYGLNEKVPFSESDRTDQPASLYAATKKAGEEITHTYNHIYGLAITGLRFFTVYGPWGRPDMAYFSFTRNILQGKPITIYRGKNRVDLARDFTYIDDIVKGCLGSLDSSGKSTGSGGKKRGAAPYRIFNLGNTSPVTVPILVDILEKHLKVKAKRNFVEMPGNGDVPFTHANISSARNEFGYKPTTDLETGLKKFVRWYLSYYGYNTKAKLVH test_WT_idx013536 test +atp Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MLRIGLTGGIGAGKSLLSTTFSQCGGIVVDGEVLAREVVQPGTEGLASLVDAFGRDILLADGALDRQALAAKAFRDDESRGVLNGIVHPLVARRRSEIIAAVSGDAVVVEDIPLLVESGMAPLFPLVVVVHADVELRVRRLVEQRGMAEADARARIAAQASDQQRRAVADVWLDNSGSPEDLVRRARDVWNTRVQPFAHNLAQRQIARAPARLVPADPSWPDQARRIVNRLKIACGHKALRVDHIGSTAVSGFPDFLAKDVIDIQVTVESLDVADELAEPLLAAGYPRLEHITQDTEKTDARSTVGRYDHTDSAALWHKRVHASADPGRPTNVHLRVHGWPNQQFALLFVDWLAANPGAREDYLTVKCDADRRADGELARYVTAKEPWFLDAYQRAWEWADAVHWRP test_MD_idx006038 test +l-aspartate 4-semialdehyde CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C MKEVIAVKEITRFKTRTEEFSPYAWCKRMLENDPVSYHEGTDTWNVFKYEDVKRVLSDYKHFSSVRKRTTISVGTDSEEGSVPEKIQITESDPPDHRKRRSLLAAAFTPRSLQNWEPRIQEIADELIGQMDGGTEIDIVASLASPLPIIVMADLMGVPSKDRLLFKKWVDTLFLPFDREKQEEVDKLKQVAAKEYYQYLYPIVVQKRLNPADDIISDLLKSEVDGEMFTDDEVVRTTMLILGAGVETVSHLLANSFYSLLYDDKEVYQELHENLDLVPQAVEEMLRFRFNLIKLDRTVKEDNDLLGVELKEGDSVVVWMSAANMDEEMFEDPFTLNIHRPNNKKHLTFGNGPHFCLGAPLARLEAKIALTAFLKKFKHIEAVPSFQLEENLTDSITGQTLTSLPLKASRM test_MD_idx003867 test +(r)-amygdalin O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1 MKLLVVLSLVAVACNASIVRQQRRFPDDFLFGTATASYNIEGAWDEDGKGENIWDYMVHNTPEVIRDLSNGDIAADSYHNYKRDVEMMRELGLDAYRFSLSWARILPTGMANEVNPAGIAFYNNYIDEMLKYNITPLITLYHWDLPQKLQELGGFANPLISDWFEDYARVVFENFGDRVKMFITFNEPREICFEGYGSATKAPILNATAMGAYLCAKNLVTAHAKAYYLYDREFRPVQGGQCGITISVNWFGPATPTPEDEMAAELRRQGEWGIYAHPIFSAEGGFPKELSDKIAEKSAQQGYPWSRLPEFTEEEKAFVRGTSDLIGVNHYTAFLVSATERKGPYPVPSLLDDVDTGSWADDSWLKSASAWLTLAPNSIHTALTHLNNLYNKPVFYITENGWSTDESRENSLIDDDRIQYYRASMESLLNCLDDGINLKGYMAWSLMDNFSWMEGYIERFGLYEVDFSDPARTRTPRKAAFVYKHIIKHRVVDYEYEPETMVMTIDEGH test_MD_idx006953 test +n(omega)-(l-arginino)succinate O=C[C@H](O)COP(=O)(O)O MARKFFVGGNWKCNGTAEEVKKIVNTLNEAQVPSQDVVEVVVSPPYVFLPLVKSTLRSDFFVAAQNCWVKKGGAFTGEVSAEMLVNLDIPWVILGHSERRAILNESSEFVGDKVAYALAQGLKVIASVGETLEEREAGSTMDVVAAQTKAIADRVTNWSNVVIAYEPVWAIGTGKVASPAQAQEVHDELRKWLAKNVSADVAATTRIIYGGSVNGGNCKELGGQADVDGFLVGGASLKPEFIDIIKAAEVKKSA test_MD_idx008696 test +nadph CC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)[C@H](N)c3ccccc3)[C@H]2SC1 MMKKSICCALLLTASFSTFAAAKTEQQIADIVNRTITPLMQEQAIPGMAVAIIYEGKPYYFTWGKADIANNHPVTQQTLFELGSVSKTFNGVLGGDRIARGEIKLSDPVTKYWPELTGKQWRGISLLHLATYTAGGLPLQIPGDVTDKAELLRFYQNWQPQWTPGAKRLYANSSIGLFGALAVKSSGMSYEEAMTRRVLQPLKLAHTWITVPQSEQKNYAWGYLEGKPVHVSPGQLDAEAYGVKSSVIDMARWVQANMDASHVQEKTLQQGIELAQSRYWRIGDMYQGLGWEMLNWPLKADSIINGSDSKVALAALPAVEVNPPAPAVKASWVHKTGSTGGFGSYVAFVPEKNLGIVMLANKSYPNPARVEAAWRILEKLQ test_WT_idx003645 test +eicosapentaenoyl-coa OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O MSTETIPDVRRLRALQAEVHEELTENILKFWATRTHDPVHGGFVGRVGPDGRPHPEAPRGAILNARILWTFAAAYRQLGTPLYREMAERAYRYFVRHFVDAEHGGVYWMVAADGRPLDTRKHVYAQSFAIYALSEWHRATGGEAALALARSIYDLIETHCADRVHGGYVEACDRAWRPLEDARLSAKDAPEPRSMNTHLHVLEAYANLYRVWPETELAARLQALIELFLRAIYHPATGHLILFFDERWRPRSRAVSFGHDIEASWLLLEAVDVLGQATLRPRVQQASLHLARATLAEGRAPDGSLYYEIGEQGHLDTDRHWWPQAEALVGFLNAYQESGEVLFYEAAEDVWRYIRERQRDTRGGEWFARVRDDGAPYPDDKVDFWKGPYHNGRACLEAIQRLRHLLEHVRSR test_WT_idx013473 test +d-galactose C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C MFNSDNLRLDGKCAIITGAGAGIGKEIAITFATAGASVVVSDINADAANHVVDEIQQLGGQAFACRCDITSEQELSALADFAISKLGKVDILVNNAGGGGPKPFDMPMADFRRAYELNVFSFFHLSQLVAPEMEKNGGGVILTITSMAAENKNINMTSYASSRAAASHLVRNMAFDLGEKNIRVNGIAPGAILTDALKSVITPEIEQKMLQHTPIRRLGQPQDIANAALFLCSPAASWVSGQILTVSGGGVQELN test_MD_idx002590 test +nadph CC1(C)[C@H]2CC[C@]1(C)C(=O)C2 MLASGMLLVALLVCLTVMVLMSVWQQRKSKGKLPPGPTPLPFIGNYLQLNTEQMYNSLMKISERYGPVFTIHLGPRRVVVLCGHDAVREALVDQAEEFSGRGEQATFDWVFKGYGVVFSNGERAKQLRRFSIATLRDFGVGKRGIEERIQEEAGFLIDALRGTGGANIDPTFFLSRTVSNVISSIVFGDRFDYKDKEFLSLLRMMLGIFQFTSTSTGQLYEMFSSVMKHLPGPQQQAFQLLQGLEDFIAKKVEHNQRTLDPNSPRDFIDSFLIRMQEEEKNPNTEFYLKNLVMTTLNLFIGGTETVSTTLRYGFLLLMKHPEVEAKVHEEIDRVIGKNRQPKFEDRAKMPYMEAVIHEIQRFGDVIPMSLARRVKKDTKFRDFFLPKGTEVYPMLGSVLRDPSFFSNPQDFNPQHFLNEKGQFKKSDAFVPFSIGKRNCFGEGLARMELFLFFTTVMQNFRLKSSQSPKDIDVSPKHVGFATIPRNYTMSFLPR test_WT_idx001354 test +quercetin 7-o-beta-d-glucoside O=[N+]([O-])c1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1 MKLLVVLSLVAVACNASIVRQQRRFPDDFLFGTATASYQIEGAWDEDGKGENIWDYMVHNTPEVIRDLSNGDIAADSYHNYKRDVEMMRELGLDAYRFSLSWARILPTGMANEVNPAGIAFYNNYIDEMLKYNITPLITLYHWDLPQKLQELGGFANPLISDWFEDYARVVFENFGDRVKMFITFNEPRQICFEGYGSATKAPILNATAMGAYLCAKNLVTAHAKAYYLYDREFRPVQGGQCGITISVNWFGPATPTPEDEMAAELRRQGEWGIYAHPIFSAEGGFPKELSDKIAEKSAQQGYPWSRLPEFTEEEKAFVRGTSDLIGVNHYTAFLVSATERKGPYPVPSLLDDVDTGSWADDSWLKSASAWLTLAPNSIHTALTHLNNLYNKPVFYITENGWSTDESRENSLIDDDRIQYYRASMESLLNCLDDGINLKGYMAWSLMDNFEWMEGYIERFGLYEVDFSDPARTRTPRKAAFVYKHIIKHRVVDYEYEPETMVMTIDEGH test_MD_idx006923 test +d-alanine CCCCCCCCCC/C=C/CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MAAVTWSRARCWCPSLLQVLRLPVTKLHLGRPAMRATQQDFENAMNQVKLLKKDPGNEVKLRLYALYKQATEGPCTMPKPGVFDFVNKAKWDAWNALGSLPKETARQNYVDLVSSLSSSSEASSQGKGGADGKAQESKGILVTSEGGITKITFNRPSKKNAITFQMYQDIILALKNASTDDTVITVFTGAGDYYSSGNDLTNFTSASGGMEEAANKGAIVLREFVNTFIDFPKPLVAVVNGPAVGISVTLLGLFDAVYASDRATFHTPFSHLGQSPEACSSYTFPKMMGSAKAAEMLLFGKKLTAREAWAQGLVTEVFPESTFETEVWTRLKTYAKLPPNSMRISKELIRKNEKEKLHAVNEEECTTLRARWLSEECINAIMSFVTRKPKL test_WT_idx004437 test +l-glutamate O[C@@H]1[C@@H](O)[C@@H](O)OC[C@H]1O MAYFPNVSKITYSGKQLKSGLSFNHYNPKELVGGKTMEEQLRFSVAFWHTFTESGTDPFGAGSKIRPWDRFTGMDLAKARVEAAFEFFEKLGNPYFCFHDRDIAPEGDTLRETNKNLDVIVAMIKDYMKTSKVKLLWNTANMFTNPRFVHGAASSCNADVFAYAAAQVKKGLEVGKELGAENYVFWGGREGYETLLNTDLKLEQDNLARFFHMAVDYAKEIGFDAQFLLEPKPKEPTKHQYDFDAATTIAFLKTYDLDQHFKLNLEANHATLAGHTFEHEIRVARTHGLLGSLDANQGDPLLGWDTDEFPTDLYSTTLAMYEVLKNGGLGRGGLNFDAKTRRASFTDEDLFYAHIAGMDSFALGLKVANRLIEDRVFDAFIEERYSSYKEGIGADIVSGKADFKSLENYILDKKEIINQSGRLEQLKNTLNHYIVQEAYQSVNA test_WT_idx004396 test +l-alanine N[C@@H](CC=O)C(=O)O MASFSAAVAQFSRVSPSHTSLHSHSHGTLFQSQCRPFFLSRTSHSLRKGLTLPRGREAPSTSVRASFTDVSPNVSLEEKQLPKGETWSVHKFGGTCVGTSQRIKNVADIILKDDSERKLVVVSAMSKVTDMMYDLIHKAQSRDESYTAALNAVLEKHSATAHDILDGDNLATFLSKLHHDISNLKAMLRAIYIAGHATESFTDFVVGHGELWSAQMLSLVIRKNGTDCKWMDTRDVLIVNPTGSNQVDPDYLESEQRLEKWYSLNPCKVIIATGFIASTPQNIPTTLKRDGSDFSAAIMGALFKARQVTIWTDVDGVYSADPRKVSEAVILKTLSYQEAWEMSYFGANVLHPRTIIPVMRYGIPIMIRNIFNLSAPGTKICHPSVNDHEDSQNLQNFVKGFATIDNLALVNVEGTGMAGVPGTASAIFGAVKDVGANVIMISQASSEHSVCFAVPEKEVKAVAEALQSRFRQALDNGRLSQVAVIPNCSILAAVGQKMASTPGVSASLFNALAKANINVRAIAQGCSEYNITVVVKREDCIKALRAVHSRFYLSRTTIAMGIIGPGLIGSTLLEQLRDQASTLKEEFNIDLRVMGILGSKSMLLSDVGIDLARWRELREERGEVANMEKFVQHVHGNHFIPNTALVDCTADSVIAGYYYDWLRKGIHVVTPNKKANSGPLDQYLKLRALQRQSYTHYFYEATVGAGLPIVSTLRGLLETGDKILQIEGIFSGTLSYIFNNFKDGRAFSEVVSEAKEAGYTEPDPRDDLSGTDVARKVIILARESGLKLELSNIPVESPVPEPLRACASAQEFMQELPKFDQEFTKKQEDAENAGEVLRYVGVVDVTNKKGVVELRRYKKDHPFAQLSGSDNIIAFTTRRYKDQPLIVRGPGAGAQVTAGGIFSDILRLASYLGAPS test_WT_idx005509 test +l-serine N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MQNFTFRNPTKLIFGRGQIEQLKEEVPKYGKKVLLVYGGGSIKRNGLYDEVMSLLTDIGAEVVELPGVEPNPRLSTVKKGVDICRREGIEFLLAVGGGSVIDCTKAIAAGAKFDGDPWEFITKKATVTEALPFGTVLTLAATGSEMNAGSVITNWETKEKYGWGSPVTFPQFSILDPTYTMTVPKDHTVYGIVDMMSHVFEQYFHHTPNTPLQDRMCEAVLKTVIEAAPKLVDDLENYELRETIMYSGTIALNGFLQMGVRGDWATHDIEHAVSAVYDIPHAGGLAILFPNWMKHVLDENVSRFAQLAVRVFDVDPTGKTERDVALEGIERLRAFWSSLGAPSRLADYGIGEENLELMADKAMAFGEFGRFKTLNRDDVLAILRASL test_WT_idx005062 test +androsta-1,4-diene-3,17-dione CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MKKSLSATLISALLAFSAPGFSAADNVAAVVDSTIKPLMAQQDIPGMAVAVSVKGKPYYFNYGFADVQAKQPVTENTLFELGSVSKTFTGVLGAVSVAKKEMTLNDPAEKYQPELALPQWKGITLLDLATYTAGGLPLQVPDAVKSRADLLHFYQQWQPSRKPGDMRLYANSSIGLFGALTANAAGMPYDQLLTARILAPLGLSHTFITVPESAQSQYAYGYKNKKPVRVSPGQLDAESYGVKSASKDMLRWAEMNMEPSRAGNADLEMAMYLAQTRYYKTAAINQGLGWEMYDWPQQKDMIINGVTNEVALQPHPVTDNQVQPYNRASWVHKTGATTGFGAYVAFIPEKQVAIVILANKNYPNTERVKAAQAILSALE test_WT_idx011878 test +co2+ O=C(CO)COP(=O)(O)O MRALALIAHDAKKEEMVAFCQRHREVLARFPLVATGTTGRRIEEATGLTVEKLLSGPLGGDQQMGARVAEGRILAVIFFRDPLTAQPHEPDVQALLVCDVHGVPLATNPMAAEALIPWLQSLVGYQTPQGQ test_MD_idx008328 test +nadp+ O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1 MRSALNILAGAATLTVAQAASLSDVCTNSHVKSALPSIDLINGLVIDPSSITTNAVYNASTPGGDYFPAASAYDFCNVTLTYAHPGRNDRVHLKLWMPAPDQFQNRWLSTGGGGFAINHDEQQLPGGVQYGAAAGITDGGFGSFYTQFDQVFLLANGTINYEALYMFGYQAHHELSVIGKALTKNFYGTGDAKLYAYWQGCSEGGREGFSQVQRFQEFDGAVIGAPALRYGQQQANHLYGNLVEHTLKYYPPPCELEKIVNLTITACDRLDGRSDGVVSRTDLCKLHFNINSTIGAPYSCPASTTTTGTTPAQNGTVSALGAAAARKMLDGLRTLDSRRAYIFYQPSATFDDAQTKYNPETKQFELEVSAYAAEWIPRFLQLQNYTLSSLENVTYDTLKDWMELGWQRYEDVLQTTWPDLTPFQSAGGKVLHYHGESDPSIPAGSSVHYHESVRKTMYPNMSFNESNQALNEWNRLFLVPGAAHCASSTDQPNGPFPQATLKTLIEWVENSIVPETLNGTVLDGDHKGEQQQICAWPLRPLWTENGTVMNCVYDQASLDTWDYEFDAYRIPLY test_WT_idx010429 test +nadp+ CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CCC(=O)O MSANFTDKNGRQSKGVLLLRTLAMPSDTNANGDIFGGWIMSQMDMGGAILAKEIAHGRVVTVAVESMNFIKPISVGDVVCCYGQCLKVGRSSIKIKVEVWVKKVASEPIGERYCVTDAVFTFVAVDNNGRSRTIPRENNQELEKALALISEQPL test_WT_idx010702 test +d-ribulose 1,5-bisphosphate O=C(O)CCC(=O)c1ccccc1C(=O)O MIYPDEAMLYAPVEWHDCSEGFEDIRYEKSTDGIAKITINRPQVRNAFRPLTVKEMIQALADARYDDNIGVIILTGAGDKAFCSGGDQAVRGDYGGYKDDSGVHHLNVLDFQRQIRTCPKPVVAMVAGYSIGGGHVLHMMCDLTIAADNAIFGQTGPKVGSFDGGWGASYMARIVGQKKAREIWFLCRQYDAKQALDMGLVNTVVPLADLEKETVRWCREMLQNSPMALRCLKAALNADCDGQAGLQELAGNATMLFYMTEEGQEGRNAFNQKRQPDFSKFKRNP test_MD_idx008162 test +5'-deoxy-5'-methylthioadenosine N[C@@H](CO)C(=O)O MPITNTDESLSAASAPLKPGAFLHEIFSDRARQFPERTAVSDAARTLSYAQLDALSTKLAARLRDEGVTYGTRVGMYLPRSVDLVTSLLGILKAGGTYVPVDPQYPGKRVEHIVRDSELSLIIGDAANLPKISSLRVLALDELLSAPALQPAAQDTRIDPNNSTAYIIYTSGSTGEPKGVQVSHGNVSRLLESTQRAYGFNAQDVWSMFHSIGFDFSVWEIWGALAHGGQVAVVPYDISRSPAALRQWLADQRITVLSQTPSAFRGLDEADRGNTAPLALRYVVLGGEALPASVLRPWVERHGDQKPALINMYGITEATVHTTFKRVLAQDLETAAMVSLGKPLDGWRLHLLDANQAPVAAGTTGELYIEGAGVAQGYLNREALNVERFVELPGAVRAYRTGDLMTLESNGEYRYAGRCDEQLKISGFRIEPGEIEASLQTSPSVAAAHVGVHDYGDGDLRLVAYVVPGQGVDAWTEQARSEVAALMAENLPGYMRPSVYVPLAELPVTHHGKIDKQQLPSPAAGTALSGAADVKGLSEQEHFVLKVWSEDLGLKNIGVNDDFFDSGGTSLALIRSLSKLKTHYKINLDPGILADGATAKVLADHITRSLVQAH test_WT_idx014044 test +l-kynurenine CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MSKVKVGIIGGTGFDDPNLFKKVGVRQVTTPFGKPSDTLVEGFVGDVACVVLPRHGKGHLIPPSEVNYRANVWALKDLGCTHILATTACGSLQEDLVPGDFVVLNQFMDKTWGRENTFYGSKPDSLKGVLHMPMAEPFCERTRQILIQAARNKSINVYDKKTMDKSACIHPCVHAEGSAVTINGPRFSTRCESFIHKAMGLDIVNMTLVPEVSLAREAGLSYASIAIVTDFDCWKSEEEHVCVDMVLEQFRKSVVHVREILLEAVALIGAEDWTKTIEANKALVMSSRQDLLHQGSNDK test_MD_idx005521 test +propioin CC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 LLVYDNLLLNDKNEMNKDSSYDKKTNALDNYKNDSTIDMEKK test_WT_idx000597 test +reactive black 5 O=C(OCc1ccccc1)C1OC(O)[C@@H](O)C(O)[C@@H]1O MKSAAYLAALAAVLPAYVNAQAQEWGQCGGIGWTGATTCVSGTVCTVLNPYYSQCLPGTATTAPPPPPPPPTSVSSSSSSSTSSAPPSGPSGTSPTCSVASTIPGFSNAALPNPFVFNDGSPVQSKADFTCRQQQILALIQGYEAGALPGPPQSVTASFSKSGSTGTLSITVTDNGKSISFAPTISIPSGTPPANGWPLVIAFEGGSIPIPAGIAKLTYSNSDMAQQTDTSSRGKGLFYNLYGSGATASAMTAWAWGVSRIIDALEKTPSAQINTQRIAVTGCSRDGKGALMAGALEPRIALTIPQESGSGGDTCWRLSKAESDQGHQVQTATEIVTENVWFSTNFNNYVNNLNVLPYDHHMLMALVAPRALVSFENTDYTWLSPMSAWGCVNAAHTVFSALGVADHHGFAQVGGHAHCAWPDSLTPSLNAFFNRFLLDQNVDTNVFTTNNQFGGATWTQSSWINWSTPTLS test_WT_idx002961 test +scopoletin CC(=O)C=O MTTVMNDKHPTPDPAEDNAFFPSAYSLSQFTASKSDLSGAHYPTPYQGGRWKILVVGADERYLMMDNGTFFSTGNHPVETLLPMYHLDKAGFSFDIATLSGNPVKFEWWAMPREDQEVNGLYSKYQSSFRQPLKLSDVIETALGEDSDYIGVFIPGGHGALMGLPDSQEVKAVLQWAMKQNKFIISLCHGPAAFLAVGDDPLFAGYKIVAFPDEMDAQTPSIGYMPGHLTWKFGEQLQAIGFELLNTGISGQVFQDRKMLTGDSPLAGNALGQLAAKALLAEVEQK test_WT_idx011610 test +benzo[a]pyrene-7,8-diol CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@H]12)c1ccco1 MMRKSVRRAMLMTTACVSLLLASVPLCAQANDVQQKLAALEKSSGGRLGVALINTADNTQTLYRADERFAMCSTSKVMAAAAVLKQSETQKGLLSQRVEIKPSDLINYNPIAEKHVNGTMTFGELSAAALQYSDNTAMNKLIAHLGGPDKVTAFARTIGDDTFRLDRTEPTLNTAIPGDPRDTTTPLAMAQALRNLTLGNALGDTQRAQLVMWLKGNTTGAASIRAGLPTSWVVGDKTGSGDYGTTNDIAVIWPEGRAPLVLVTYFTQSEPKAESRRDVLAAAARIVTDGY test_WT_idx003588 test +fad CC(O)=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(=O)(O)O)O[C@@H]1O MDLGAITKYSALHAKPNGLILQYGTAGFRTKAEHLDHVMFRMGLLAVLRSKQTKSTIGVMVTASHNPEEDNGVKLVDPLGEMLAPSWEEHATCLANAEEQDMQRVLIDISEKEAVNLQQDAFVVIGRDTRPSSEKLSQSVIDGVTVLGGQFHDYGLLTTPQLHYMVYCRNTGGRYGKATIEGYYQKLSKAFVELTKQASCSGDEYRSLKVDCANGIGALKLREMEHYFSQGLSVQLFNDGSKGKLNHLCGADFVKSHQKPPQGMEIKSNERCCSFDGDADRIVYYYHDADGHFHLIDGDKIATLISSFLKELLVEIGESLNIGVVQTAYANGSSTRYLEEVMKVPVYCTKTGVKHLHHKAQEFDIGVYFEANGHGTALFSTAVEMKIKQSAEQLEDKKRKAAKMLENIIDLFNQAAGDAISDMLVIEAILALKGLTVQQWDALYTDLPNRQLKVQVADRRVISTTDAERQAVTPPGLQEAINDLVKKYKLSRAFVRPSGTEDVVRVYAEADSQESADHLAHEVSLAVFQLAGGIGERPQPGF test_WT_idx004458 test +sulfide OCC(O)CO MSEKTMRVQDYPLATRCPEHILTPTGKPLTDITLEKVLSGEVGPQDVRISRQTLEYQAQIAEQMQRHAVARNFRRAAELIAIPDERILAIYNALRPFRSSQAELLAIADELEHTWHATVNAAFVRESAEVYQQRHKLRKGS test_WT_idx013004 test +nad+ CCCCCC1CCC(=O)O1 MVRISIAGGNEIDPGSMGLTLFHEHLRLITEVVRWNWPHLYNEDEELKRAIDAVNAAKKYGVKTIIDLTVAGIGCDVRFNEKVAKATGVNIIMGTGFYTYTEIPFYFKNRGIDSLVDAFVHDITIGIQGTNTRAAFVKAVIDSSGLTKDVEMAIRAAAKAHIKTDVPIITHSFVGNKSSLDLIRIFKEEGVDLARTVIGHVGDTDDISFIEQILREGAFIGLDRFGLDIYLPLDKRVKTAIELIKRGWIDQLLLSHDYCPTIDWYPPEVVRSTVPDWTMTLIFEKVIPRMRSEGITEEQINRVLIDNPRRLFTGR test_WT_idx010479 test +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSTPENLSFVLQKPFDVKFEDRPIPKLSDPYSVKIQVKKTGICGSDVHYFTHGAIGDFVVKAPMVLGHESSGVVLEVGSEVKSLKVGDRVAMEPGVPSRHSDEYKSGRYNLCPHMAFAATPPYDGTLCKYYILPEDFCVKLPEHVSLEEGALVEPLSVAVHSSKLGNIKPGSHVAIYGAGPVGLLVAAVASAFGAESVTIIDLVESRLNLAKELGATATVQVDFKDTPKESAAKVVAANNGIAPDVVIDASGAEASINSAINAIRPGGTYVQVGMGKPDVSFPIATLIGKELTVKGSFRYGYGDYPLAVSLLASGKVNVKKLITHEVKFEDAAEAFQLVRDGKAIKCIINGPE test_WT_idx000936 test +feruloyl-coa N=c1nc(O)c2c([nH]1)NCC([C@H](O)[C@H](O)CO)=N2 MIFKSLKIFPFYQIYGFRFLKGMIFKKKIHLSKLNKNHDLIHIHSLTLKSIVGKNSWAQRLLQPVVLTLSMGINASLSGNMDDLSYSIDYATVYKEVFKLVENSKFENLLDLSDKISKVVLGDKCKGNWVKVIAETPKGHLLAETGLQIIRRKDGIREIDDQFFIKNLSLYTIIGINPEERVNKQNIIIDLILFKSSINLECKDDFIINTYNIEKLLKEIVKHVEESTFKTIEALALSIARISCISHNIEKIIVKVKKSCALAFAESAGVEIVRSRSCFSSNNYIKSENSIDNEAVYISLGSNLGNRIKFILDAIEKMSIKGIKVLKTSMLYESKPMYFKDQPAFYNAVCKVQTSLHPEQLLFELQLIEKELGRVKVIDKGPRCIDLDIVFYGRKIINSESLIIPHPRVLERSFVLKPLLDISGDLVHPVTGLSIASYFEKIVDHDIKPVLPFLYKNKSIDFSFRSYKAPTYIMAILNLTPDSFFDGGIHSYDSVLIDVEKFINAGATIIDIGGQSTRPGSYIIPLEEEIFRVIPAIKYLQKTYPDILISIDTFRSEVAEQAVKAGASLVNDISGGRYDPKMFNTVARLKVPICIMHMRGNFLNMDNLTDYGTDIIEQITIELEKLLNSAEKSGIPRWNIILDPGLGFSKTLHQNIELLRRFNELKSKNCFNGLPWLLGPSRKRFTGFITGDNMPKDRIWGTVAAVVASISGGCDIIRVHDVYEMYKISKMSDAIWKEIY test_WT_idx004042 test +ampicillin N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MIVKAKFVKGFIRDVHPYGCRREVLNQIDYCKKAIGFRGPKKVLIVGASSGFGLATRISVAFGGPEAHTIGVSYETGATDRRIGTAGWYNNIFFKEFAKKKGLVAKNFIEDAFSNETKDKVIKYIKDEFGKIDLFVYSLAAPRRKDYKTGNVYTSRIKTILGDFEGPTIDVERDEITLKKVSSASIEEIEETRKVMGGEDWQEWCEELLYEDCFSDKATTIAYSYIGSPRTYKIYREGTIGIAKKDLEDKAKLINEKLNRVIGGRAFVSVNKALVTKASAYIPTFPLYAAILYKVMKEKNIHENCIMQIERMFSEKIYSNEKIQFDDKGRLRMDDLELRKDVQDEVDRIWSNITPENFKELSDYKGYKKEFMNLNGFDLDGVDYSKDLDIELLRKLEP test_WT_idx007382 test +2-oxoglutarate N=c1ccn([C@@H]2O[C@H](CO)[C@H]3OP(=O)(O)O[C@H]32)c(O)n1 MSLTLTLTGTGGAQGVPAWGCECAACARARRSPQYRRQPCSGVVKFNDAITLIDAGLHDLADRWSPGSFQQFLLTHYHMDHVQGLFPLRWGVGDPIPVYGPPDEQGCDDLFKHPGLLDFSHTVEPFVVFDLQGLQVTPLPLNHSKLTFGYLLETAHSRVAWLSDTAGLPEKTLKFLRNNQPQVMVMDCSHPPRADAPRNHCDLNTVLALNQVIRSPRVILTHISHQFDAWLMENALPSGFEVGFDGMEIGVA test_WT_idx010909 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MTTLAIDIGGTKLAAALIGADGQIRDRRELPTPASQTPEALRDALSALVSPLQAHAQRVAIASTGIIRDGSLLALNPHNLGGLLHFPLVKTLEQLTNLPTIAINDAQAAAWAEFQALDGDITDMVFITVSTGVGGGVVSGCKLLTGPGGLAGHIGHTLADPHGPVCGCGRTGCVEAIASGRGIAAAAQGELAGADAKTIFTRAGQGDEQAQQLIHRSARTLARLIADIKATTDCQCVVVGGSVGLAEGYLALVETYLAQEPAAFHVDLLAAHYRHDAGLLGAALLAQGEKL test_WT_idx002684 test +amp CCC(=O)[O-] MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVGHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV test_MD_idx006240 test +l-tryptophan [Ca+2] MKKLTFLLLCVLCTLSLQAQKQFTLASPDGNLKTTITIGDRLTYDITCNGRQILTPSPISMTLDNGTVWGENAKLSGTSRKSVDEMIPSPFYRASELRNHYNGLTLRFKKDWNVEFRAYNDGIAYRFVNQGKKPFRVVTEVSDYCFPSDMTASVPYVKSGKDGDYNSQFFNSFENTYTTDKLSKLNKQRLMFLPLVVDAGDGVKVCITESDLENYPGLYLSASEGANRLSSMHAPYPKRTVQGGHNQLQMLVKEHEDYIAKVDKPRNFPWRIAVVTTTDKDLAATNLSYLLGAPSRMSDLSWIKPGKVAWDWWNDWNLDGVDFVTGVNNPTYKAYIDFASANGIEYVILDEGWAVNLQADLMQVVKEIDLKELVDYAASKNVGIILWAGYHAFERDMENVCRHYAEMGVKGFKVDFMDRDDQEMTAFNYRAAEMCAKYKLILDLHGTHKPAGLNRTYPNVLNFEGVNGLEQMKWSSPSVDQVKYDVMIPFIRQVSGPMDYTQGAMRNASKGNYYPCYSEPMSQGTRCRQLALYVVFESPFNMLCDTPSNYMREPESTAFIAEIPTVWDESIVLDGKMGEYIVTARRKGDVWYVGGITDWSARDIEVDCSFLGDKSYHATLFKDGVNAHRAGRDYKCESFPIKKDGKLKVHLAPGGGFALKIK test_WT_idx003254 test +cmp N=c1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(O)n1 MATPPKRSCPSFSASSEGTRIKKISIEGNIAAGKSTFVNILKQLCEDWEVVPEPVARWCNVQSTQDEFEELTMSQKNGGNVLQMMYEKPERWSFTFQTYACLSMIRAQLASLNGKLKDAEKPVLFFERSVYSNRYIFASNLYESECMNETEWTIYQDWHDWMNNQFGQSLELDGIIYLQATPETCLHRIYLRGRNEEQGIPLEYLEKLHYKHESWLLHRTLKTNFDYLQEVPILTLDVNEDFKDKYESLVEKVKEFLSTL test_MD_idx006207 test +cefoxitin N#Cc1ccccn1 MLGKIMLNYTKNIRAAAAQISPVLFSQQGTMEKVLDAIANAAKKGVELIVFPETFVPYYPYFSFVEPPVLMGKSHLKLYQEAVTVPGKVTQAIAQAAKTHGMVVVLGVNEREEGSLYNTQLIFDADGALVLKRRKITPTYHERMVYGQGDGAGLRTVDTTVGRLGALACWEHYNPLARYALMAQHEQIHCGQFPGSMVGQIFADQMEVTMRHHALESGCFVINATGWLTAEQKLQITTDEKMHQALSGGCYTAIISPEGKHLCEPIAEGEGLAIADLDFSLIAKRKRMMDSVGHYARPDLLQLTLNNQPWSALEANPVTPNAIPAVSDPELTETIEALPNNPIFSH test_MD_idx007569 test +penicillin g O=C(O)C1=C(/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MRYFRLCIISLLATLPLAVHASPQPLEQIKLSESQLSGSVGMIEMDLASGRTLTAWRADERFPMMSTFKVVLCGAVLARVDAGDEQLERKIHYRQQDLVDYSPVSEKHLADGMTVGELCAAAITMSDNSAANLLLATVGGPAGLTAFLRQIGDNVTRLDRWETALNEALPGDARDTTTPASMAATLRKLLTSQRLSARSQRQLLQWMVDDRVAGPLIRSVLPAGWFIADKTGAGERGARGIVALLGPNNKAERIVVIYLRDTPASMAERNQQIAGIGAALIEHWQR test_MD_idx007427 test +atp CN(CC(=O)O)C(=N)N MPFGNTHNKFKLNYKPEEEYPDLSKHNNHMAKVLTLELYKKLRDKETPSGFTVDDVIQTGVDNPGPPFIMTVGCVAGDEESYEVFKELFDPIISDRHGGYKPTDKHKTDLNHENLKGGDDLDPNYVLSSRVRTGRSIKGYTLPPHCSRGERRAVEKLSVEALNSLTGEFKGKYYPLKSMTEKEQQQLIDDHFLFDKPVSPLLLASGMARDWPDARGIWHNDNKSFLVWVNEEDHLRVISMEKGGNMKEVFRRFCVGLQKIEEIFKKAGHPFMWNQHLGYVLTCPSNLGTGLRGGVHVKLAHLSKHPKFEEILTRLRLQKRGTGGVATAAVGSVFDVSNADRLGSSEVEQVQLVVDGVKLMVEMEKKLEKGQSIDDMIPAQK test_MD_idx006328 test +acarbose CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS MVTFLEKISERAKKLNKTIALPETEDIRTLQAAAKILERGIADIVLVGNEADIKALAGDLDLSKAKIVDPKTYEKKDEYINAFYELRKHKGITLENAAEIMSDYVYFAVMMAKLGEVDGVVSGAAHSSSDTLRPAVQIVKTAKGAALASAFFIISVPDCEYGSDGTFLFADSGMVEMPSVEDVANIAVISAKTFELLVQDVPKVAMLSYSTKGSAKSKLTEATIASTKLAQELAPDIAIDGELQVDAAIVPKVAASKAPGSPVAGKANVFIFPDLNCGNIAYKIAQRLAKAEAYGPITQGLAKPINDLSRGCSDEEIVGAVAITCVQAAAQDK test_MD_idx005158 test +nadh N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MNKNKNIGIILAGGVGSRMGLGYPKQFSKIAGKTALEHTLAIFQEHKEIDEIIIVSERTSYRRIEDIVSKLDFSKVNRIIFGGKERSDSTLSAITALQDEPENTKLIIHDAVRPLLATEIISECIAKLDKYNAVDVAIPAVDTIVHVNNDTQEIIKIPKRAEYYQGQTPQAFKLGTLKKAYDIYTQGGIEGTCDCSIVLKTLPEERVGIVSGSETNIKLTRPVDLFIADKLFQSRSHFSLRNITSIDRLYDMKDQVLVVIGGSYGIGAHIIDIAKKFGIKTYSLSRSNGVDVGDVKSIEKAFAEIYAKEHKIDHIVNTAAVLNHKTLVSMSYEEILTSINVNYTGMINAVITAYPYLKQTHGSFLGFTSSSYTRGRPFYAIYSSAKAAVVNLTQAISEEWLPDNIKINCVNPERTKTPMRTKAFGIEPEGTLLDAKTVAFASLVVLASRETGNIIDVVLKDEEYITNILADLYK test_WT_idx000767 test +nadh CC(C)CC(=O)C(=O)O MTNIRVAIVGYGNLGRSVEKLIAKQPDMDLVGIFSRRATLDTKTPVFDVADVDKHADDVDVLFLCMGSRTDIPEQAPKFAQFACTVDTYDNHRDIPRHRQVMNEAATAAGNVALVSTGWDPGMFSINRVYAAAVLAEHQQHTFWGPGLSQGHSDALRRIPGVQKAVQYTLPSEDALEKARRGEAGDLTGKQTHKRQCFVVADAADHERIENDIRTMPDYFVGYEVEVNFIDEATFDSEHTGMPHGGHVITTGDTGGFNHTVEYILKLDRNPDFTASSQIAFGRAAHRMKQQGQSGAFTVLEVAPYLLSPENLDDLIARDV test_MD_idx004321 test +acetyl-coa N[C@H](CCC(=O)O)C(=O)O MNSPLAPVGVFDSGVGGLTVARAIIDQLPDEDIVYVGDTGNGPYGPLTIPEIRAHALAIGDDLVGRGVKALVIACNSASSACLRDARERYQVPVVEVILPAVRRAVAATRNGRIGVIGTRATITSHAYQDAFAAARDTEITAVACPRFVDFVERGVTSGRQVLGLAQGYLEPLQRAEVDTLVLGCTHYPLLSGLIQLAMGENVTLVSSAEETAKEVVRVLTEIDLLRPHDAPPATRIFEATGDPEAFTKLAARFLGPVLGGVQPVHPSRIH test_WT_idx013408 test +acetate N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MPIATINPATGETVKTFTAATDDEVDAAIARAHRRFADYRQTSFAQRARWANATADLLEAEADQAAAMMTLEMGKTLAAAKAEALKCAKGFRYYAENAEALLADEPADAAKVGASAAYGRYQPLGVILAVMPWNFPLWQAVRFAAPALMAGNVGLLKHASNVPQCALYLADVIARGGFPDGCFQTLLVSSGAVEAILRDPRVAAATLTGSEPAGQSVGAIAGNEIKPTVLELGGSDPFIVMPSADLDAAVSTAVTGRVQNNGQSCIAAKRFIVHADIYDDFVDKFVARMAALRVGDPTDPDTDVGPLATEQGRNEVAKQVEDAAAAGAVIRCGGKRLDRPGWFYPPTVITDISKDMALYTEEVFGPVASVFRAANIDEAVEIANATTFGLGSNAWTRDETEQRRFIDDIVAGQVFINGMTVSYPELPFGGVKRSGYGRELSAHGIREFCNIKTVWIA test_WT_idx007234 test +cephalothin N=c1nc(O)[nH]c(O)n1 MSKDFDLIIRNAYLSEKDSVYDIGIVGDRIIKIEAKIEGTVKDEIDAKGNLVSPGFVDAHTHMDKSFTSTGERLPKFWSRPYTRDAAIEDGLKYYKNATHEEIKRHVIEHAHMQVLHGTLYTRTHVDVDSVAKTKAVEAVLEAKEELKDLIDIQVVAFAQSGFFVDLESESLIRKSLDMGCDLVGGVNPATRENNVEGSLDLCFKLAKEYDVDIDYHIHDIGTVGVYSINRLAQKTIENGYKGRVTTSHAWCFADAPSEWLDEAIPLYKDSGMKFVTCFSSTPPTMPVIKLLEAGINLGCASDNIRDFWVPFGNGDMVQGALIETQRLELKTNRDLGLIWKMITSEGARVLGIEKNYGIEVGKKADLVVLNSLSPQWAIIDQAKRLCVIKNGRIIVKDEVIVA test_MD_idx007515 test +cephalothin N=c1nc(O)[nH]c(O)n1 MSKDFDLIIRNAYLSEKDSVYDIGIVGDRIIKIEAKIEGTVKDEIDAKGNLVSPGFVDAHTHMDKSFTSTGERLPKFWSRPYTRDAAIEDGLKYYKNATHEEIKRHVIEHAHMQVLHGTLYTRTHVDVDSVAKTKAVEAVLEAKEELKDLIDIQVVAFAQSGFFVDLESESLIRKSLDMGCDLVGGVDPATRENNVEGSLDLCFKLAKEYDVDIDYHIHDIGTVGVYSINRLAQKTIENGYKGRVTTSHAWCFADAPSEWLDEAIPLYKDSGMKFVTCFSSTPPTMPVIKLLEAGINLGCASDNIRDFFVPFGNGDMVQGALIETQRLELKTNRDLGLIWKMITSEGARVLGIEKNYGIEVGKKADLVVLNSLSPQWAIIDQAKRLCVIKNGRIIVKDEVIVA test_MD_idx007514 test +spermine O=C(O)C(=O)C[C@@H](O)[C@H](O)COP(=O)(O)O MPEIITPIITPFTKDNRIDKEKLKIHAENLIRKGIDKLFVNGTTGLGPSLSPEEKLENLKAVYDVTNKIIFQVGGLNLDDAIRLAKLSKDFDIVGIASYAPYYYPRMSEKHLVKYFKTLCEVSPHPVYLYNYPTATGKDIDAKVAKEIGCFTGVKDTIENIIHTLDYKRLNPNMLVYSGSDMLIATVASTGLDGNVAAGSNYLPEVTVTIKKLAMERKIDEALKLQFLHDEVIEASRIFGSLSSNYVLTKYFQGYDLGYPRPPIFPLDDEEERQLIKKVEGIRAKLVELKILKE test_WT_idx012828 test +l-tyrosine N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAGQTTVDSRRQPPEEVDVLVVGAGFSGLYALYRLRELGRSVHVIETAGDVGGVWYWNRYPGARCDIESIEYCYSFSEEVLQEWNWTERYASQPEILRYINFVADKFDLRSGITFHTTVTAAAFDEATNTWTVDTNHGDRIRARYLIMASGQLSVPQLPNFPGLKDFAGNLYHTGNWPHEPVDFSGQRVGVIGTGSSGIQVSPQIAKQAAELFVFQRTPAFAVPARNAPLDPEFLADLKKRYAEFREESRNTPGGTHRYQGPKSALEVSDEELVETLERYWQEGGPDILAAYRDILRDRDANERVAEFIRNKIRNTVRDPEVAERLVPKGYPFGTKRLILEIDYYEMFNRDNVHLVDTLSAPIETITPRGVRTSEREYELDSLVLATGFDALTGALFKIDIRGVGNVALKEKWAAGPRTYLGLSTAGFPNLFFIAGPGSPSALSNMLVSIEQHVEWVTDHIAYMFKNGLTRSEAVLEKEDEWVEHVNEIADETLYPMTASWYTGANVPGKPRVFMLYVGGFHRYRQICDEVAAKGYEGFVLT test_MD_idx003702 test +nad+ CC(C)=CCC/C(C)=C/CO MAKSPETEHPVKALGWAATDNSGTFSPFNFSRRATGERDVQFRVLYCGVCHSDLHMVKNEWGVTHYPIVPGHEIVGIVTEVGSKVEKVKIGDKVGVGVLVGSCRQCDQCSNDLENYCYKQILTYGAPYLDGTIARGGYSDIMVADEHFIIRWPENFPLDAGAPLLCAGITTYSPLKYFGLDKPGLRVGVNGLGGLGHVAVKFAKAFGTKVTVISTSLSKKEEAMQHLGVDEFVVSTDPQQMQAAVGTLDGIIDTVSAPHPIVPLLSLLKPHGKLIVVGLPDKPLQLPVFPLIQGRRTIAGSGIGGLKETQEMIDFAAKNNIVADVEVIPIDYINTAMDRLLKSDVKYRFVIDVEKSLKPQ test_WT_idx000351 test +atp Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O MAEAASCARKGTKYAEGTQPFTVLIEGNIGSGKTTYLNHFEKYKNDICLLTEPVEKWRNVNGVNLLELMYKDPKKWAMPFQSYVTLTRLQSHTAPTNKKLKIMERSIFSDRYCFVENMRRNGSLEQGMYNTLEEWYKFIEESIHVQADLIIYLRTSPEVAYERIRQRARSEESCVPLKYLQELHELHEDWLIHQRRPQSCKVLVLDADLNLENIGTEYQRSESSIFDAISSNQQPSPVLVSPSKRQRVAR test_MD_idx005946 test +h2o2 N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSPVSDPKKNNSFVLQKQDEISFEDRPVPVAGPGQVIVNIKATGICGSDVHYWTHGRIGHFVCNGPMVLGHESAGIVTSLGEGVIDLKVGDRVALEPGVPCGRCEMCKIGKYNLCPDMAFAATPPYDGTLCDYYRHSADFCYKLPDNVSLEEGALIEPLSVGIHAARRGEVRLGDRVFVFGAGPVGLLTAAAARAAGASHITMAARSESRLKFAKSYIADETVHMTSKPPRDVDTNEFAKAEAEKLFQSGITPANVVFDCTGVEVCVQMSVYLVKNNGKIILVGMGASVQSISVADVSAREVDVRGVMRYCNTYPTAIEVLASEKVDLKSLITHRYKFEDSIKAFQHVKEGREGTIKVVITNE test_MD_idx003241 test +d-xylulose O=C(O)[C@@H]1CCCN1 MRTSQYLLSTLKETPADAEVISHQLMLRAGMIRKLASGLYTWLPTGVRVLKKVENIVREEMNNAGAIEVSMPVVQPADLWQESGRWEQYGPELLRFVDRGERPFVLGPTHEEVITDLIRNELSSYKQLPLNFYQIQTKFRDEVRPRFGVMRSREFLMKDAYSFHTSQESLQETYDAMYAAYSKIFSRMGLDFRAVQADTGSIGGSASHEFQVLAQSGADDVVFSDTSDYAANIELAEAIAPKEPRAAATQEMTLVDTPNAKTIAELVEQFNLPIEKTVKTLLVKAVEGSSFPQVALLVRGDHELNEVKAEKLPQVASPLTFATEEEIRAVVKAGPGSLGPVNMPIPVVIDRTVAAMSDFAAGANIDGKHYFGINWDRDVATPEVADIRNVVAGDPSPDGQGRLLIKRGIEVGHIFQLGTKYSEALKASVQGEDGRNQILTMGCYGIGVTRVVAAAIEQNYDERGIVWPDAIAPFQVAILPMNMHKSFRVQELAEKLYSELRAQGIEVLLDDRKERPGVMFADMELIGIPHTIVLGDRNLDNDDIEYKYRRNGEKQLIKTGDIVEYLVKQIKG test_MD_idx009030 test +nadph CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 GPSTDLVIGNKGFDGGIDSAILR test_WT_idx001070 test +adp-alpha-d-glucose COc1cc(/C=C/C(=O)O)ccc1O MANGIKKVEHLYRSKLPDIEISDHLPLHSYCFERVAEFADRPCLIDGATDRTYCFSEVELISRKVAAGLAKLGLQQGQVVMLLLPNCIEFAFVFMGASVRGAIVTTANPFYKPGEIAKQAKAAGARIIVTLAAYVEKLADLQSHDVLVITIDDAPKEGCQHISVLTEADETQCPAVKIHPDDVVALPYSSGTTGLPKGVMLTHKGLVSSVAQQVDGENPNLYFHSDDVILCVLPLFHIYSLNSVLLCALRAGAATLIMQKFNLTTCLELIQKYKVTVAPIVPPIVLDITKSPIVSQYDVSSVRIIMSGAAPLGKELEDALRERFPKAIFGQGYGMTEAGPVLAMNLAFAKNPFPVKSGSCGTVVRNAQIKILDTETGESLPHNQAGEICIRGPEIMKGYINDPESTAATIDEEGWLHTGDVEYIDDDEEIFIVDRVKEIIKYKGFQVAPAELEALLVAHPSIADAAVVPQKHEEAGEVPVAFVVKSSEISEQEIKEFVAKQVIFYKKIHRVYFVDAIPKSPSGKILRKDLRSRLAAK test_WT_idx013881 test +l-lysine N[C@H](Cc1ccccc1)C(=O)O MRVVVIGAGVIGLSTALCIHERYHSVLQPLDVKVYADRFTPFTTTDVAAGLWQPYTSEPSNPQEANWNQQTFNYLLSHIGSPNAANMGLTPVSGYNLFREAVPDPYWKDMVLGFRKLTPRELDMFPDYRYGWFNTSLILEGRKYLQWLTERLTERGVKFFLRKVESFEEVARGGADVIINCTGVWAGVLQPDPLLQPGRGQIIKVDAPWLKNFIITHDLERGIFNSPYIIPGLQAVTLGGTFQVGNWNEINNIQDHNTIWEGCCRLEPTLKDAKIVGEYTGFRPVRPQVRLEREQLRFGSSNTEVIHNYGHGGYGLTIHWGCALEVAKLFGKVLEERNLLTMPPSHL test_MD_idx004566 test +3',5'-cyclic amp CC(=O)c1ccccc1 MRTYNTTLASLECDDETLRAHLQGADIPTLLLTVAHLTGDLNVLKPAWKPVVAMGVAHSGMTPEVEAEVREDCLQKLLAFRDSGLPVPARPSSEQLHALGTWLMGPVIEPYLPLVAEELVTAEEDPRAPRWHKDHVAAGREFKVVIIGAGVSGMIAALRFKQAGVPFVVYEKGTDVGGTWRENTYPGCRIDINSFFYSFSFARSTWDDCFAPGPQVFSYMQAVARDKGLYDHIQFNTEVTDAHWDEDRQRWQLLCRDSAGQTRVDSNVVVFAVGQLNRPMIPAIPGKETFQGPAFHSAQWDHNVDWSGKRVAVIGTGASAAQFIPQLAKTAADLKVFARTTNWLLPTPDLHEKISDSCKWLLANLPNYSLWYRATKVMPQSVGFLEDVVVDVDYPPTEVAVSARNDQLRRDICAWMEPQFADRPDLRNVLIPDSPVGSKRIIRDNGTWISTLKRDNVSMIRQPIEAIRPTGICCIDGTVHEFDLIVYGTGFHASKFLMPINITGRDGLALREVWKDDDARAYMGMTVPGFPNMFCMYGPNTGLVVYSTIIQFSEFTATYIVDAVRLLLEGGHQSMEIKAQVFESYNQRVDQANGLRAWGFSRVNSWYKNSKGRVTQNFPFNAVEFWHRTHEVQATDYCLS test_WT_idx006817 test +cefotaxime N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MTKVLVLYYSSYGHIETMAYAVAEGVESTGAEAVVKRVPELVPEEVAKSSHFKMDQPAPVATVDELAEYDAIIVGAGTRFGTVASQMRNFWDQTGGLWFSGKLVGKVGSAFTSSATQHGGQESTILGFIPTFLHHGMAVVGLPYAFQGQMGVDEIKGGSPYGASTITDGDGSRQPSAIELDAARYQGAHVAKLAAKLSA test_WT_idx007859 test +2-methyl-1-(2,4,6-trihydroxyphenyl)propan-1-one Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MVKDTYISSASKTPPMERTVRVTGMTCAMCVKSIETAVGSLEGVEEVRVNLATETAFIRFDEKRIDFETIKRVIEDLGYGVVDEQAAVSAEVEHLSRMKRKLYVAAFAGVLLLFLAHFISLPYEDFVQLLIALPAIFYSGSSIFKAAFSALRRRTLNMDVMYSMGVGAAFLASVLSTAGVLPREYSFYETSVLLLAFLLLGRTLEARAKSRTGEAIKKLVGLQAKTAVVIRDGKEIAVPVEEVAVGDIVIVRPGEKIPVDGVVVEGESYVDESMISGEPVPVLKSKGDEVFGATINNTGVLKIRATRVGGETLLAQIVKLVEDAMGSKPPIQRLADKVVAYFIPTVLLVAISAFIYWYFIAHAPLLFAFTTLIAVLVVACPCAFGLATPTALTVGMGKGAELGILIKNADALEVAEKVTAVIFDKTGTLTKGKPEVTDLVPLNGDERELLRLAAIAERRSEHPIAEAIVKKALEHGIELGEPEKVEVIAGEGVVADGILVGNKRLMEDFGVAVSNEVELALEKLEREAKTAVIVARNGRVEGIIAVSDTLKESAKPAVQELKRMGIKVGMITGDNWRSAEAISRELNLDLVIAEVLPHQKSEEVKKLQAKEVVAFVGDGINDAPALAQADLGIAVGSGSDVAVESGDIVLIRDDLRDVVAAIQLSRKTMSKIKQNIFWALIYNVILIPAAAGLLYPIFGVVFRPEFAGLAMAMSSVSVVANSLLLRNYVPPIRRGGDSVEKIVLELSGLSCHHCVARVKKALEEAGAKVEKVDLNEAVVAGNKEDVDKYIKAVEAAGYQAKLRS test_WT_idx014158 test +2-phosphoglycerate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MQFEPLFNPKSVAVIGASDRKESVGYAVMNNMIKGGYKGNLYPVGRKPELFGKKCYAKIGQIEEKVDLAVIAIPAKFVPGVCIECGEAGVKGLIIITAGFAEAGEEGKKMCIEIQATCQKYNMRMIGPNCLGIINPRDGVNASFASVMPEAGGVAFISQSGALCTAILDWAANQHVGFSYFVSIGSSIDTDYADLFEFFAKDPKVTSILMYIESIKDAKKFVLRAREFAADKPIILLKAGKSSEGAAAAMSHTGSLAGNDAVYDAVFDRCGCIRVDSICDLWDCAHVLATQNIPQNNRLCIITNAGGPGVISTDRLVSVHGHLAKLSESTMNELNAFLSPFWSHSNPVDVLGDATAGVYQKTLDIVIKDPQIDGVVVVLTPQAMTDPVAVAKSLVEHGPYQKPVLASWMGQSEVEAGVKILEEGKIPNFETPERAVTAFGYIMRHPDIAAKLKEIPKYLDVQVDYEGAKKLIADVVADGRTTFTEYEGKMMFSKYGIPIKGMAKASTEDEAVAEAMKIGTPVVMKILSPDIMNKTDVGGVKVKLTTEEEIRKAYRDIMTSVKEKKPEARIHGVLLEKMVGFKYECIIGCKKDPLFGPVIVFGMGGVTVELYKDTNIALPPIGLQEADRLIDGTKISKLLRGYRGMPACDVEGLKKILVQFSKMIMDFPEISEVDINPLAVSYEEFLVLDAKIVLDKNMIGKEVPKYSHLVIQP test_MD_idx009132 test +d-galactose OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MIASHLLAYFFTELNHDQVQKVDQYLYHMRLSDETLLEISKRFRKEMEKGLGATTHPTAAVKMLPTFVRSTPDGTEHGEFLALDLGGTNFRVLWVKVTDNGLQKVEMENQIYAIPEDIMRGSGTQLFDHIAECLANFMDKLQIKDKKLPLGFTFSFPCHQTKLDESFLVSWTKGFKSSGVEGRDVVALIRKAIQRRGDFDIDIVAVVNDTVGTMMTCGYDDHNCEIGLIVGTGSNACYMEEMRHIDMVEGDEGRMCINMEWGAFGDDGSLNDIRTEFDQEIDMGSLNPGKQLFEKMISGMYMGELVRLILVKMAKEELLFGGKLSPELLNTGRFETKDISDIEGEKDGIRKAREVLMRLGLDPTQEDCVATHRICQIVSTRSASLCAATLAAVLQRIKENKGEERLRSTIGVDGSVYKKHPHFAKRLHKTVRRLVPGCDVRFLRSEDGSGKGAAMVTAVAYRLADQHRARQKTLEHLQLSHDQLLEVKRRMKVEMERGLSKETHASAPVKMLPTYVCATPDGTEKGDFLALDLGGTNFRVLLVRVRNGKWGGVEMHNKIYAIPQEVMHGTGDELFDHIVQCIADFLEYMGMKGVSLPLGFTFSFPCQQNSLDESILLKWTKGFKASGCEGEDVVTLLKEAIHRREEFDLDVVAVVNDTVGTMMTCGFEDPHCEVGLIVGTGSNACYMEEMRNVELVEGEEGRMCVNMEWGAFGDNGCLDDFRTEFDVAVDELSLNPGKQRFEKMISGMYLGEIVRNILIDFTKRGLLFRGRISERLKTRGIFETKFLSQIESDCLALLQVRAILQHLGLESTCDDSIIVKEVCTVVARRAAQLCGAGMAAVVDRIRENRGLDALKVTVGVDGTLYKLHPHFAKVMHETVKDLAPKCDVSFLQSEDGSGKGAALITAVACRIREAGQR test_WT_idx002569 test +nad+ CCCCO MANQVIRCKAAVAWEAGKPLSIEEIEVAPPQAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKPILHFMGTSTFSEYTVVADISVAKIDPSAPLDKVCLLGCGISTGYGAAVNTAKVEPGSTCAVFGLGGVGLAVIMGCKVAGASRIIGIDINKDKFAKAKEFGATECINPQDFSKSIQEVLIEMTDGGVDFSFECIGNVKVMRSALEAAHKGWGVSVVVGVAASGEEISTRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTGNLSFDQINKAFDLMHSGNSIRTVLKM test_WT_idx000018 test +n-methyl-d-aspartate CCCC(=O)C(=O)[O-] MSYTVGTYLAERLVQIGLKHHFAVAGDYNLVLLDNLLLNKNMEQVYCCNELNCGFSAEGYARAKGAAAAVVTYSVGALSAFDAIGGAYAENLPVILISGAPNNNDHAAGHVLHHALGKTDYHYQLEMAKNITAAAEAIYTPEEAPAKIDHVIKTALREKKPVYLEIACNIASMPCAAPGPASALFNDEASDEASLNAAVEETLKFIANRDKVAVLVGSKLRAAGAEEAAVKFADALGGAVATMAAAKSFFPEENPHYIGTSWGEVSYPGVEKTMKEADAVIALAPVFNDYSTTGWTDIPDPKKLVLAEPRSVVVNGIRFPSVHLKDYLTRLAQKVSKKTGALDFFKSLNAGELKKAAPADPSAPLVNAEIARQVEALLTPNTTVIAETGDSWFNAQRMKLPNGARVEYEMQWGHIGWSVPAAFGYAVGAPERRNILMVGDGSFQLTAQEVAQMVRLKLPVIIFLINNYGYTIEVMIHDGPYNNIKNWDYAGLMEVFNGNGGYDSGAGKGLKAKTGGELAEAIKVALANTDGPTLIECFIGREDCTEELVKWGKRVAAANSRKPVNKLL test_WT_idx012557 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=C(O)C(=O)Cc1ccccc1 MKIIAYGIRDDEKPYLDEWVTKNHIEVKAVPDLLDSSNIDLAKDYDGVVAAQQKPYTADLFDKMHEFGIHAFSLRNVGVDNVPADALKKNDIKISNVPAYSPRAIAELSVTQLLALLRKIPEFEYKMAHGDYRWEPDIGLELNQMTVGVIGTGRIGRAAIDIFKGFGAKVIAYDVFRNPALEKEGMYVDTLEELYQQANVITLHVPALKDNYHMLDEKAFGQMQDGTFILNFARGTLIDTPALLKALDSGKVAGAALDTYENEVGIFDVDHGDQPIDDPVFNDLMSRRNVMITPHAAFYTRPAVKNMVQIALDNNRDLIEKNSSKNEVKFD test_MD_idx002843 test +l-homoserine ethyl ester CSCC[C@H](N)C(=O)O MRNIIVKKLDVEPIEERPTEIVERKGLGHPDSICDGIAESVSRALCKMYMEKFGTILHHNTDQVELVGGHAYPKFGGGVMVSPIYILLSGRATMEILDKEKNEVIKLPVGTTAVKAAKEYLKKVLRNVDVDKDVIIDCRIGQGSMDLVDVFERQKNEVPLANDTSFGVGYAPLSTTERLVLETERFLNSDELKNEIPAVGEDIKVMGLREGKKITLTIAMAVVDRYVKNIEEYKEVIEKVRKKVEDLAKKIADGYEVEIHINTADDYERESVYLTVTGTSAEMGDDGSVGRGNRVNGLITPFRPMSMEAASGKNPVNHVGKIYNILANLIANDIAKLEGVKECYVRILSQIGKPINEPKALDIEIITEDSWDIKDIEPKAKEIANKFLDNIMEVQKMIVEGKVTTF test_MD_idx005786 test +udp-alpha-d-glucose N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c1 MTALIIFCGSFNPVTKAHISIIDKAIDFINNLTCDDGTLLEAGTYRVLISPVHDSYPWKKLAPAKNRIRMLELAIEDSRYQDLIEINTYEALIQQSFTPTYDVLCHLKEGYPDKNMYFLCGADLVESMTNTAVWPASSIEKIFHICKLLVAPRNLGTGSIETCELFRKILEHPLLHHAKENGQLFFLPDVSLDCSSSDVRAYCADSSSTFSGFGLPDETDVAMKKLARYVPFSIMAYIKKHHLYEAHYS test_WT_idx010042 test +phosphate Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](COP(=O)(O)O)O2)c(=O)nc1O MAARRGALIVLEGVDRAGKSTQSRKLVEALCAAGHRAELLRFPERSTEIGKLLSSYLQKKSDVEDHSVHLLFSANRWEQVPLIKEKLSQGVTLVVDRYAFSGVAYTGAKENFSLDWCKQPDVGLPKPDLVLFLQLQLADAAKRGAFGHERYENGAFQERALRCFHQLMKDTTLNWKMVDASKSIEAVHEDIRVLSEDAIRTATEKPLGELWK test_MD_idx006396 test +piperacillin N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21 MTLNTVALELVPSNLDLGTAHALAELQKVRKLAVDAGLDGRIRHIMIPGMIEEDDGRPVEMKPKLDVLDYWELVQRELPDVRGLCTQVTSFLGERSLRRRLTALIQHGFEGIAFVGVPRTMTDGEGAGVAPTDALSTFSHLVKHRGVILIPTRDDELSRFGFKCKEGATFGMTQLLYSDAIVNFLTEFSRNTDHRPEILLSFGFVPKMESEVGLIDWLIQDPDNGAVATEQQFVRRLAASEPAQKRAQMLDLYKRVIDGVIDLGFPVSLHFEAPYGVSAPAFETFAAMLDYWAPDR test_WT_idx007785 test +lipoamide N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MNQQKSLTLIVALTTSYGIGRSNSLPWKLKKEISYFSRVTSFVPTFDSFESMNVVLMGRKTWESIPLQNRPLKGRINVVITRNESLDLGNGIHSAKSLDHALELLYRTYGSESSVQINRIFVIGGAQLYKAAMDHPKLDRIMATIIYKDIHCDVFFPLKFRDKEWSSVWKKEKHSDLESWVGTKVPHGKINEDGFDYEFEMWTRDL test_MD_idx004684 test +cu2+ CC(=O)Oc1ccc([N+](=O)[O-])cc1 MWLLPLVLTSLASSATWAGQPASPPVVDTAQGRVLGKYVSLEGLAQPVAVFLGVPFAKPPLGSLRFAPPQPAEPWSFVKNTTSYPPMCCQDPVVEQMTSDLFTNGKERLTLEFSEDCLYLNIYTPADLTKRGRLPVMVWIHGGGLVLGGAPMYDGVVLAAHENVVVVAIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALHWVQENIANFGGDPGSVTIFGESAGGESVSVLVLSPLAKNLFHRAISESGVALTVALVRKDMKAAAKQIAVLAGCKTTTSAVFVHCLRQKSEDELLDLTLKMKFLTLDFHGDQRESHPFLPTVVDGVLLPKMPEEILAEKDFNTVPYIVGINKQEFGWLLPTMMGFPLSEGKLDQKTATSLLWKSYPIANIPEELTPVATDKYLGGTDDPVKKKDLFLDLMGDVVFGVPSVTVARQHRDAGAPTYMYEFQYRPSFSSDKKPKTVIGDHGDEIFSVFGFPLLKGDAPEEEVSLSKTVMKFWANFARSGNPNGEGLPHWPMYDQEEGYLQIGVNTQAAKRLKGEEVAFWNDLLSKEAAKKPPKIKHAEL test_WT_idx002930 test +methanol NCCCC(=O)O MSNNEFHQRRLSATPRGVGVMCNFFAQSAENATLKDVEGNEYIDFAAGIAVLNTGHRHPDLVAAVEQQLQQFTHTAYQIVPYESYVTLAEKINALAPVSGQAKTAFFTTGAEAVENAVKIARAHTGRPGVIAFSGGFHGRTYMTMALTGKVAPYKIGFGPFPGSVYHVPYPSDLHGISTQDSLDAIERLFKSDIEAKQVAAIIFEPVQGEGGFNVAPKELVAAIRRLCDEHGIVMIADEVQSGFARTGKLFAMDHYADKPDLMTMAKSLAGGMPLSGVVGNANIMDAPAPGGLGGTYAGNPLAVAAAHAVLNIIDKESLCERANQLGQRLKNTLIDAKESVPAIAAVRGLGSMIAVEFNDPQTGEPSAAIAQKIQQRALAQGLLLLTCGAYGNVIRFLYPLTIPDAQFDAAMKILQDALSD test_WT_idx002487 test +n,n-dimethylglycine N[C@H](CC(=O)O)C(=O)O MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYEQSWGAAEDVAQLVDEAFQRYHGAARESKL test_MD_idx004573 test +nicotinate C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MSGADRSPNAGAAPDSAPGQAAVASAYQRFEPRAYLRNNYAPPRGDLCNPNGAGPWKLRCLAQTFATGEVSGRTLIDIGSGPTVYQLLSACSHFEDITMTDFLEVNRQELGRWLQEEPGAFNWSMYSQHACLIEGKGECWQDKERQLRARVKRVLPIDVHQPQPLGAGSPAPLPADALVSAFCLEAVSPDLASFQRALDHITTLLRPGGHLLLIGALEESWYLAGEARLTVVPVSEEEVREALVRSGYKVRDLRTYIMPAHLQTGVDDVKGVFFAWAQKVGL test_MD_idx004878 test +nadp+ Cc1ncc(COP(=O)(O)O)c(C=O)c1O MDGPVAEHAKQEPFHVVTPLLESWALSQVAGMPVFLKCENVQPSGSFKIRGIGHFCQEMAKKGCRHLVCSSGGNAGIAAAYAARKLGIPATIVLPESTSLQVVQRLQGEGAEVQLTGKVWDEANLRAQELAKRDGWENVPPFDHPLIWKGHASLVQELKAVLRTPPGALVLAVGGGGLLAGVVAGLLEVGWQHVPIIAMETHGAHCFNAAITAGKLVTLPDITSVAKALGAKTVAARALECMQVCKIHSEVVEDTEAVSAVQQLLDDERMLVEPACGAALAAIYSGLLRRLQAEGCLPPSLTSVVVIVCGGNNINSRELQALKTHLGQV test_MD_idx002206 test +6-propyl-2,3,4,5-tetrahydropyridine COc1ccc(C=O)cc1 MLSSLVVTVIWSLFCNSLVDSLTCDQLPKAAINPIQEFIDSNPLEFEYVLTETFECTTRIYVQPARWSTTKAPTALDIKGTQIMAYDFVGGPENSAHLNECHTGDKQVWYFQYTNLLTDNGSSYCAYRCNGTEIIEYKCASNNNGTDPLQHQAMEVAKTVPNGDKIHYAKSNCPETHGCFAFY test_WT_idx012780 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@H]2O MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRFGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY test_MD_idx002682 test +lauroyl-coa OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O METETDTREQLILLQNNCANELAHLVSWWASNVVGDGNFSGEINSQGLPQHQAGKGGIYGSRLLWFFSEVAILGRDSLAPASGPTSGLASAKVSAQALYQYFSHHFIDPEYGGVVWELHANGELRDGRKQIYAQAFAIYCLSAYYRLTSDEHALAQALTIYELVEEFALDSAHGGYFEAFSREWRELDDIRLSEKDLASPKTMNTHLHLLEAYTGLLRALRQAESPAVQQVAASVQQLLELYVSRVYNSSSRHVHMFMNTHWEDESLAFSYGHDIESSWLLWEAADVLGDDALKQSYRHDVIALAETCLAQARATDGSLYDVFDKQRQLNIPERVWWVQAEAMVGFFNAWQLTGQQKYLDAVFSLWRYLEAEFITPGSEWPWLARSDQGAGYRAYLAGFWKGPYHNGRALMELISRINSVLNVDC test_WT_idx013457 test +diphosphate CC(N)C(=O)CCCCCC(=O)[O-] MTTDDLAFDQRHIWHPYTSMTSPLPVYPVVSAEGCELILSDGRRLVDGMSSWWAAIHGYNHPQLNAAMKSQIDAMSHVMFGGITHAPAIELCRKLVAMTPQPLECVFLADSGSVAVEVAMKMALQYWQAKGEARQRFLTFRNGYHGDTFGAMSVCDPDNSMHSLWKGYLPENLFAPAPQSRMDGEWDERDMVGFARLMAAHRHEIAAVIIEPIVQGAGGMRMYHPEWLKRIRKICDREGILLIADEIATGFGATGKLFACEHAEIAPDILCLGKALTGGTMTLSATLTTREVAETISNGEAGCFMHGPTFMGNPLACAAANASLAILESGDWQQQVADIEVQLREQLAPARDAEMVADVRVLGAIGVVETTHPVNMAALQKFFVEQGVWIRPFGKLIYLMPPYIILPQQLQRLTAAVNRAVQDETFFCQ test_MD_idx005861 test +3-methylcatechol N=c1nc2c(c[nH]1)ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O MAKNVVLDHDGNLDDFVAMVLLASNTEKVRLIGALCTDADCFVENGFNVTGKIMCLMHNNMNLPLFPIGKSAATAVNPFPKEWRCLAKNMDDMPILNIPENVELWDKIKAENEKYEGQQLLADLVMNSEEKVTICVTGPLSNVAWCIDKYGEKFTSKVEECVIMGGAVDVRGNVFLPSTDGTAEWNIYWDPASAKTVFGCPGLRRIMFSLDSTNTVPVRSPYVQRFGEQTNFLLSILVGTMWAMCTHCELLRDGDGYYAWDALTAAYVVDQKVANVDPVPIDVVVDKQPNEGATVRTDAEKYPLTFVARNPEAEFFLDMLLRSARAC test_WT_idx011397 test +p-nitrobenzaldehyde [C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+3] MKIRFVFILSVLISGVCCISKNVSRRVANRMTAHSRFLFVHDKYKRNKNFKLKNNKEENNFINLYTVKNPLKCKIVDKINLVRPNSPNEVYHLEINHNGLFKYLEGHTCGIIPYYNELDNNPNNQINKDHNIINTTNHTNHNNIALSHIKKQRCARLYSISSSNNMENLSVAIKIHKYEQTENAPNITNYGYCSGFIKNLKINDDIYLTGAHGYFNLPNDAIQKNTNFIFIATGTGISPYISFLKKLFAYDKNNLYNRNSNYTGYITIYYGVYNEDSILYLNELEYFQKMYPNNINIHYVFSYKQNSDATSFYVQDEIYKRKTEFLNLFNNYKCELYICGHKSIRYKVMDILKSHDQFDEKKKKRVHVEVY test_WT_idx001475 test +l-ser O=C([O-])C(=O)c1ccccc1 MASVHGTTYELLRRQGIDTVFGNPGSNELPFLKDFPEDFRYILALQEACVVGIADGYAQASRKPAFINLHSAAGTGNAMGALSNAWNSHSPLIVTAGQQTRAMIGVEALLTNVDAANLPRPLVKWSYEPASAAEVPHAMSRAIHMASMAPQGPVYLSVPYDDWDKDADPQSHHLFDRHVSSSVRLNDQDLDILVKALNSASNPAIVLGPDVDAANANADCVMLAERLKAPVWVAPSAPRCPFPTRHPCFRGLMPAGIAAISQLLEGHDVVLVIGAPVFRYHQYDPGQYLKPGTRLISVTCDPLEAARAPMGDAIVADIGAMASALANLVEESSRQLPTAAPEPAKVDQDAGRLHPETVFDTLNDMAPENAIYLNESTSTTAQMWQRLNMRNPGSYYFCAAGGLGFALPAAIGVQLAEPERQVIAVIGDGSANYSISALWTAAQYNIPTIFVIMNNGTYGALRWFAGVLEAENVPGLDVPGIDFRALAKGYGVQALKADNLEQLKGSLQEALSAKGPVLIEVSTVSPVK test_WT_idx012742 test +atp N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MHIGLVGLGRMGLNLALNMLDHGHEVRGYARTKATVDKAAAQGIKGAYSLEELAGQLKTPRLVWLMIPAGKAVDEVIEQLAPLLAPGDIIVDGGNSHYRDTLRRYKFLKEKGIHLVDSGTSGGVEGARHGACCMVGAEDEVFAYLEPLFKDITVPGGYLHTGPPGSGHYVKMVHNGIEYGMMQAIGEGMEVLAGAPFKLDLKEVARVWRHGSVIRGWLMDLMEKALAKDNTLDGIKDIAYSSGEGLWTIEEALRLKVPAPVITAALLMRYRSEQEESFATKVVAALRHEFGGHDVARK test_WT_idx005823 test +penicillin g Cc1cccc(C#N)c1 MVEYTNTFKVAAVQAQPVWFDAAKTVDKTVSIIAEAARNGCELVAFPEVFIPGYPYHIWVDSPLAGMAKFAVRYHENSLTMDSPHVQRLLDAARDHNIAVVVGISERDGGSLYMTQLVIDADGQLVARRRKLKPTHVERSVSGEGNGSDISVYDMPFARLGALNCWEHFQTLTKYAMYSMHEQVHVASWPGMSLYQPEVPAFGVDAQLTATRMYALEGQTFVVCTTQVVTPEAHEFFCDNDEQRKLIGRGGGFARIIGPDGRDLATPLAEDEEGILYADIDLSAITLAKQAADPVGHYSRPDVLSLNFNQRHTTPVNTAISTIHATHTLVPQSGALDGVRELNGADEQRALPSTHSDETDRATASI test_MD_idx007563 test +l-lactate OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O MLDDIRGFMNTFSETMFMDVINYSLTRDRYDSVFLQRQNYRDLGQLKEILTNDDGIKIKFDGYDLKIQGTADGTIKFTWTDGPEIPVTDPEFVKPRLDNGVYEFGDYRLLIEKDGFSIRDVEGTILHREFFPSFGENITHAFELNQGDIIAGLGEKAAPINMIGHVFRLWNHDANGSYGPDSDPLYVNVPIMLHGHAGRFILILYVNAGDATVDVGYSDEHRVSSSFKSKPLAYYVITGNLDTIYEKLSLITGKPQKPPYWAFEFQQSRYSYMDTKEVRDLVDGFASRGIPLGAVYLDIDYMDRFKMFTFDPQRFGDVKQLTEYMEQKGVKLITIMEPSIKMEHGFDLYEEGLKGGYFVKYPDGNVMYAPVWPEMAAFPDFTDEKAREWYASKYDFMRSMGVSGFWHDMNEPAIFVGWGDNTMPRSAVHRIGRHEEVHNLYGYYMDKAAYDHLSKVERPFILSRSGWAGISRYGWIWTGDTETSWKELKQNIITIMHMSMSGITLTGCDIGGFTGSPTPELFIRWLQASLFFPLYRVHSDKKSKRREPWAFGSHEKEIIEIIRLRHSFVPHIYSEAISSSITGLPLVRPVFWADPSRNDLMSVDDEYTFGGSILIAPIVEEHAVIRRIILPSGRWYNISDDRIVEGSLSINVDLSTVPIFVREGSAILRENDGIELHLYLANERRKSILYISDGNDDIKVEVEFDSKSVDINPQKVPKIKAIVMHGFREDELILNGEPIKTSDGIIRLK test_WT_idx011079 test +acetyl phosphate CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CC(=O)O MLVLVAPGQGAQTPGFLTDWLALPGAADRVAAWSDAIGLDLAHFGTKADADEIRDTSVAQPLLVAAGILSAAALGTQTSVADATGPGFTPGAVAGHSVGEITAAVFAGVLDDTAALSLVRRRGLAMAEAAAVTETGLSALLGGDPEVSVAHLERLGLTPANVNGAGQIVAAGTMEQLAALNEDKPEGVRKVVPLKVAGAFHTRHMAPAVDKLAEAAKALTPADPKVTYVSNKDGRAVASGTEVLDRLVGQVANPVRWDLCMETFKELGVTAIIEVCPGGTLTGLAKRALPGVKTLALKTPDDLDAARELVAEHTQA test_MD_idx005094 test +l-leucine Nc1ccccc1C(=O)[O-] MNINEILKKLINKSDLEINEAEELAKAIIRGEVPEELVSAILVALRDKGESKNEIVGFARAMRELAIKIDVPNAIDIAGTGGGGLGTVNVSTASAILLSLVNPVAKHGNRAVSGKSGSADVLEALGYNIIVPPERAKELVNKTNFVFLSAQYYHPAMKNVANVRKTLGTRTIFNILGPLTNPANAKYQLMGVSSKDHLDLLSKSAYELDFNKIILVYGEPGIDEVSPIGNTFMKIVSKRGIEEVKLNVTDFGISPIPIEKLIVNSAEDSAIKIVRAFLGKDEHVAEFIKINTAVALFALDRVGDFREGYEYADHLIEKSMDKLNEIISMNGDVTKLKTIVVKSSG test_MD_idx005497 test +3-oxochenodeoxycholoyl-coa COC(=O)/C=C/c1ccc(O)c(OC)c1 MILIDHQTVSGIPFLHIVKEENRDRPAPLVFFVHGFTSAKEHNLHFAYLLAEKGFRAVLPEALYHGERAEQLSAEELAVHFWDIVLNEIEELDVLKKDFEARGLIEDGRIGLAGTSMGGITTFGAMAAYDWVKAGVSLMGSPNYTAFFQQQIDHIQKQDIDIDVTKEQVDELFARLKPFDLSLEPEKLRSRPLLFWHGVQDKVVPYAPTRGFYETIKPHYSSRPDHLQFLKDERADHKVPRYAVLETVAWFDKHL test_WT_idx010558 test +d-galactose N=c1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2[nH]1 MNTAPFIAIEGPIGAGKTTLATMLSQKFGFPMINEIVEDNPYLDKFYDNIKEWSFQLEMFFLCHRYKQLEDTSDHFLKKGQPVIADYHIYKNVIFAERTLSPHQLEKYKKIYHLLTDDLPKPNFIIYIKASLPTLLHRIEKRGRPFEKKIETSYLEQLISDYEVAIKQLQEADPELTVLTVDGDSKDFVLNKSDFERIAAHVKELIV test_WT_idx002585 test +l-tryptophan O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1 MRKLYHGACYYPELWDEETIQQDIDIMREVGVNVVRIGEFAWSVMEPEEGKIDVGFFKEIIARLYDSGIETIMCTPTPTPPIWFSHGRPERMHANEKREIMGHGSRQHACTNNPYFRKKAAIITTAIAKELGRLPGLIGWQLDNEFKCHVAECMCETCLRLWHDWLKNRYGVIERLNEAWGTDVWSETYQTFEQVPQPGPAPFLHHASLRTMYQLFSMEMIASFADEQAKIIRCYSDAPITHNGSVMFSVDNERMFQNLDFASYDTYASQENASAFLLNCDLWRNLKQGRPFWILETSPSYAASLESSAYPHADGYLQAEAVSSYALGSQGFCYWLWRQQRSGSEISHGSVLSAWGEPTIGYQNVLAVERARKEIEPIILSTEPVQAEAAMTYSDRAKAFIKTEPHRGLRHRSLVTHFYERILNTGIHRDLIPEGAPLDGYRLLFTPFVPYLSSEFIKKASAFAEAGGIWITGPLTGGRTCEHTIHTDCGLGELEKTSGIKTLFTFPMNENVNTGKAFGITAPLGLWSAVFDTESGNTLGTVEAGPGAGHAFLTERNYGEGKIVMLGSLPSGKEGDAMLEALVRHYAEEAVISSRSDVTPGTIVAPRIGENGLVWIVVNMDGKGGSVTLPESGTDLLTHRLEKAGRLAVGPHEYRVIQFDNHS test_WT_idx003261 test +h2o2 N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKEAIAEKRADWRKATENGFKVGTYEELIPQADLVINLTPDKVHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG test_MD_idx002983 test +nad+ OO QLNATFYSGTCPNASAIVRSTIQQAFQSDTRIGASLIRLHFHDCFVDGCDASILLDDSGSIQSEKNAGPNANSARGFNVVDNIKTALENTCPGVVSCSDILALASEASVSLTGGPSWTVLLGRRDSLTANLAGANSAIPSPFEGLSNITSKFSAVGLNTNDLVALSGAHTFGRARCGVFNNRLFNFSGTNGPDPTLNSTLLSSLQQLCPQNGSASTITNLDLSTPDAFDNNYFANLQSNNGLLQSDQELFSTLGSATIAVVTSFASNQTLFFQAFAQSMINMGNISPLTGSNGEIRLDCKKVDGS test_WT_idx001193 test +atp N[C@@H](CCSC[C@H](N)C(=O)O)C(=O)O MTRKQATIAVRSGLNDDEQYGCVVPPIHLSSTYNFTGFNEPRAHFYSRRGNPTRDVVQRALAELEGGAGAVLTNTGMSAIHLVTTVFLKPGDLLVAPHDCYGGSYRLFDSLAKRGCYRVLFVDQGDEQALRAALAEKPKLVLVESPSNPLLRVVDIAKICHLAREVGAVSVVDNTFLSPALQNPLALGADLVLHSCTKYLNGHSDVVAGVVIAKDPDVVTELAWWANNIGVTGGAFDSYLLLRGLRTLVPRMELAQRNAQAIVKYLQTQPLVKKLYHPSLPENQGHEIAARQQKGFGAMLSFELDGDEQTLRRFLGGLSLFTLAESLGGVESLISHAATMTHAGMAPEARAAAGISETLLRISTGIEDGEDLIADLENGFRAANKG test_MD_idx005752 test +nicotinamide C=C(CC(=O)O)C(=O)O MNLHEYQAKQLFARYGLPAPVGYACTTPREAEEAASKIGAGPWVVKCQVHAGGRGKAGGVKVVNSKEDIRAFAENWLGKRLVTYQTDANGQPVNQILVEAATDIAKELYLGAVVDRSSRRVVFMASTEGGVEIEKVAEETPHLIHKVALDPLTGPMPYQGRELAFKLGLEGKLVQQFTKIFMGLATIFLERDLALIEINPLVITKQGDLICLDGKLGADGNALFRQPDLREMRDQSQEDPREAQAAQWELNYVALDGNIGCMVNGAGLAMGTMDIVKLHGGEPANFLDVGGGATKERVTEAFKIILSDDKVKAVLVNIFGGIVRCDLIADGIIGAVAEVGVNVPVVVRLEGNNAELGAKKLADSGLNIIAAKGLTDAAQQVVAAVEGK test_WT_idx014024 test +glycerate 3-phosphate N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O MAALRQPQVAELLAEARRAFREEFGAEPELAVSAPGRVNLIGEHTDYNQGLVLPMALELMTVLVGSPRKDGLVSLLTTSEGADEPQRLQFPLPTAQRSLEPGTPRWANYVKGVIQYYPAAPLPGFSAVVVSSVPLGGGLSSSASLEVATYTFLQQLCPDSGTIAARAQVCQQAEHSFAGMPCGIMDQFISLMGQKGHALLIDCRSLETSLVPLSDPKLAVLITNSNVRHSLASSEYPVRRRQCEEVARALGKESLREVQLEELEAARDLVSKEGFRRARHVVGEIRRTAQAAAALRRGDYRAFGRLMVESHRSLRDDYEVSCPELDQLVEAALAVPGVYGSRMTGGGFGGCTVTLLEASAAPHAMRHIQEHYGGTATFWLSQAADGAKVLCL test_MD_idx006127 test +hypoxanthine O[C@H]1CCc2ccccc21 MDPKHQRAALNDGHSIPVLGLGTYAPDAVPKSEAGEATKIAIDVGYRHIDSSHAYQNEEEVGLAIRSKITDGTVKREDIFYTSKLWCTFFRPELVRTGLEQSLKKLQLDYVDLYLMHYPAAMKPGKELYPKDEQGKIMHDTVDICATWEAMEKCKDAGLAKSIGVSNFNHRQLEMILSKPGLKYKPVCNQVECHLYLNQSKLLDFCKSKDIVLVAYGALGSSRDPKWVDQSYPVLLEDPVICALAKKHKRSPALIALRYQLQRGVVVLAKSFIEKEIKENIQVFEFQLSSEDMKALDGLNKNLRYYPADL test_WT_idx005250 test +l-kynurenine CC(O)=NCCCCNCCCN MASGSALIFDEEMSRYKLLWTDPACEIEVPERLTVSYEALRTHGLAQRCKAVPVRQATEQEILLAHSEEYLEAVKQTPGMNVEELMAFSKKYNDVYFHQNIYHCAKLAAGATLQLVDSVMKREVRNGMALVRPPGHHSQRSAANGFCVFNNVAIAALYAKKNYNLNRILIVDWDVHHGQGIQYCFEEDPSVLYFSWHRYEHQSFWPNLPESDYSSVGKGKGSGFNINLPWNKVGMTNSDYLAAFFHVLLPVAYEFDPELVIVSAGFDSAIGDPEGEMCALPEIFAHLTHLLMPLAAGKMCVVLEGGYNLTSLGQSVCQTVHSLLGDPTPRISGLGTACDSALESIQNVRNVQSSYWSSFKHLAQSETNPKRPRLDATNGGPKESSEPASESNPKKTAQDIVWPEPLKRMPASVRTVVVPPPGVELTLPKNCQHSGDISESTAKEVQRIRDKHFHDLTDQNILRSLGNIISVLDRMMRSDEVCNGCVVVSDLSVSVQCALQHALTEPAERVLVVYVGDGELPVKTNDGKVFLVQICTKETEDKCVNRLSLCLREGESLTAGFMQALLGLILPVAYEFNPALVLGIVGETAAKTGLMTVWGHMTCLIQGLARGRTLTLLQGYDKDLLELTVSALSGASISPLGPLRALKPEDVEMMEKQRQRLQERWGLLRCTVSES test_WT_idx011741 test +estrone Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O MVNKICLSFALLISAPSILLAQDKLIFAVDIIRHGDRTPIVALPTVNYQWQEGLGQLTAEGMQQEYKMGVAFRKKYIEELHLLPEHYEYGTIYVRSTDYARTLMSAQSLLMGLYPPGTGPSIPAGTSALPHAFQPIPVFSAPSKYDEVIIQQVDRKERKKLMEQYVFSTREWQQKNNELKDKYPLWSRLTGINIDTLEDLETVGHTLYVHQIHNAPMPEGLASNDIETIINSAEWAFMAQEKPQQIANVYSSKLMTNIADYLNSGSMKKSKLKYVLLSAHDTTIASVLSFLGAPLEKSPPYASNVNFSLYDNGANYYTVKITYNGNPVLIPACGGSVCELQQLVNLVHDSKN test_WT_idx010767 test +glutaryl-coa O=C=O MQEILDAILSGDAASADYAALALPESYRAVTLHKGEERMFDGLASRDKDPRKSLHLDDVPLPELGPGEALVAVMASSVNYNTVWSSIFEPVSTFGFLERYGRLSPLTARHDLPYHVLGADLAGVVLRTGAGVNAWKPGDEVVAHCLSVELESPDGHNDTMMDPEQRIWGFETNFGGLAQLALVKTNQLLPKPKHLTWEEAASPGLVNSTAYRQLVSRNGAGLKQGDNVLIWGASGGLGSYATQYALAGGATPICVVSSPRKADICRAMGAEAIIDRSAEGYRFWKDEHHQDPREWKRLGGKIREFTGGEDVDIVFEHPGRETFGASVYVTRKGGTIVTCASTSGYMHQYDNRYLWMSLKRIVGSHFANYREAFEANRLVAKGKIHPTLSKVYALEETGQAALDVHHNKHQGKVGVLCLAPREGLGVTDPELRSKHLTKINAFRNV test_MD_idx004234 test +nad+ CCCCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1 MIDPKIKKLLESTIQLPIGKASVEEIRSLFKQFSSLTPREEVGKIEDITIPGSETNIKARVYYPKTQGPYGVLVYYHGGGFVLGDIESYDPLCRAITNSCQCVTISVDYRLAPENKFPAAVVDSFDALKWVYNNSEKFNGKYGIAVGGDSAGGNLAAVTAILSKKENIKLKYQVLIYPAVSFDLITKSLYDNGEGFFLTREHIDWFGQQYLRSFADLLDFRFSPILADLNDLPPALIITAEHDPLRDQGEAYANKLLQSGVQVTSVRFNNVIHGFVSFFPFIEQGRDAIGLIGYVLRKVFYGK test_WT_idx010318 test +atp Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O MSCINLPTVLPGSPSKTRGQIQVILGPMFSGKSTELMRRVRRFQIAQYKCLVIKYAKDTRYSSSFCTHDRNTMEALPACLLRDVAQEALGVAVIGIDEGQFFPDIVEFCEAMANAGKTVIVAAADGTFQRKPFGAILNLVPLAESVVKLTAVCMECFREAAYTKRLGTEKEVEVIGGADKYHSVCRLCYFKKASGQPAGPDNKENCPVPGKPGEAVAARKLFAPQQILQCSPAN test_MD_idx006031 test +cephaloridine Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)C=O)[C@@H](O)[C@H]1O MGRVYYGGVERTYLYRGRILNLALEGRYEIVEHKPAVAVIALREGRMLFVRQMRPAVGLAPLEIPAGLIEPGEDPLEAARRELAEETGLSGDLTYLFSYFVSPGFTDEKAHVFLAENLKEVEAHPDEDEAIEVVWMRPEEALERHQRGEVEFSATGLVGVLYYHAFLRGR test_MD_idx007614 test +guanine C[C@H](N)[C@H](N)CCCCCC(=O)O MTILVVTGTGTGVGKTVVCAALASAARQAGIDVAVCKPVQTGTARGDDDLAEVGRLAGVTQLAGLARYPQPMAPAAAAEHAGMALPARDQIVRLIADLDRPGRLTLVEGAGGLLVELAEPGVTLRDVAVDVAAAALVVVTADLGTLNHTKLTLEALAAQQVSCAGLVIGSWPDPPGLVAASNRSALARIAMVRAALPAGAASLDAGDFAAMSAAAFDRNWVAGLVG test_WT_idx014106 test +3-aminosalicylate CSCC[C@H](N)C(=O)N1CCC[C@H]1C(=O)O MTLLASLRDWLKAQQLDAVLLSSRQNKQPHLGISTGSGYVVISRESAHILVDSRYYVEVEARAQGYQLHLLDATNTLTTIVNQIIADEQLQTLGFEGQQVSWETAHRWQSELNAKLVSATPDVLRQIKTPEEVEKIRLACGIADRGAEHIRRFIQAGMSEREIAAELEWFMRQQGAEKASFDTIVASGWRGALPHGKASDKIVAAGEFVTLDFGALYQGYCSDMTRTLLVNGEGVSAESHLLFNVYQIVLQAQLAAISAIRPGVRCQQVDDAARRVITEAGYGDYFGHNTGHAIGIEVHEDPRFSPRDTTTLQPGMLLTVEPGIYLPGQGGVRIEDVVLVTPQGAEVLYAMPKTVLLTGEA test_WT_idx011477 test +myristoyl-coa OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O METETDTREQLILLQNNCANELAHLVSWWANNVVGDGNFSGEINSQGLPQHQAGKGGIYGSRLLWFFSEVAILGRDSLAPASGPTSGLASAKVSAQALYQYFSHHFIDPEYGGVVWELHANGELRDGRKQIYAQAFAIYCLSAYYRLTSDEDALAQALTIYELVEDFALDRAHCGYFEAFSREWRELDDIRLSEKDLASPKTMNTHLHLLEAYTGLLRALRQAGSPALQKVATSVQQLLELYVSRVYNSSSRHVHMFMNTHWEDESLAFSYGHDIESSWLLWEAADVLGDDALKQSYRHDVIALAETCLAQARATDGSLYDVFDKQRQLNIPERVWWVQAEAMVGFFNAWQLTGQQKYLDAVFSLWRYLEAEFITPGSEWPWLARSDQGAGYRAYLAGFWKGPYHNGRALMELISRINSVLNVDC test_WT_idx013458 test +mn2+ OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O MENGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYGEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMSEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGMSTVPEVIVARHCGLRVFGFSLITNKVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLPDKAS test_MD_idx005440 test +1-hydroxy-2-naphthoate C[C@H](N)C(=O)Nc1ccc([N+](=O)[O-])cc1 MADPSSFASPEKFNIKHMHLKLHVDFTSRAIAASTSLTVRSLQDSLASLILDTKDLTIKKVAVNGKDATFALGTTHSFKGTPLEITLPFSLTRGQEVIVEIDSVTSPKSSALQWLNKEQTAGKIHPYLFSQCQATHCRSIIPCQDTPSVKFTYYSQVSVPKELMALMSALRDGELSEQSDSNRKIYRFKQNVPIPSYLIALVVGALEGRKVGPRTTIWTEKELLEPSVYEFAETEKMLKYAEDLAGPYVWGQYDLLILPPSFPYGGMENPCLTFVTPTVLAGDRSLASVIAHEISHSWTGNLVTNETWENFWLNEGHTVYLERRIDGRLYGEEFRQFKALGGWKELQNSVNTFGATNPLTNLVPNLHEVDVDAAFSSVPYEKGFALLFYLEQLLGGPEIFLGFLKSYIQMFAFKSVTTEEWKKFLYSYFKDKVDILDKVDWKGWMHTPGMPPVQPKYDMTLANACITLGQKWVKATESDLGSFSADDVKDLSSHQLIEVLAILLLEKPLPVSHVKRMQEVYNLNDVKNSEIRFRWLRLCIRAGWEDVIPLALAMATEQGRMKFTRPLYRDLYNFEKAREQTVNTFLKNRSFMHPVTEMLVAKDLHISAS test_WT_idx011449 test +udp-d-galactose CC(C)[C@@H]1CC[C@@H](C)CC1=O MADTFTQRYALITGANKGIGFEICRQLASKGMKVILASRNEKRGIEARERLLKESRSISDDDVVFHQLDVVDPASAVAVAHFIETKFGRLDILVNNAGFTGVAIEGDISVYQECIEANIIAAQSGQLQPNEWAKGVFSSEDTSLNEEKVEEVLHEFMKDFIGGKLQQNHWPPNLAAYKVSKAAVNAYTRIIARKYPSFCINSVCPGFVRTDICYNLGVLSEAEGAEAPVKLALLPNGGPSGSFFSREEALSLY test_WT_idx005147 test +nadph CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGEFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTEAPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDPHK test_WT_idx001073 test +l-arabinose Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MWVLLRSGYPLRILLPLRGEWMGRRGLPRNLAPGPPRRRYRKETLQALDMPVLPVTATEIRQYLRGHGIPFQDGHSCLRALSPFAESSQLKGQTGVTTSFSLFIDKTTGHFLCMTSLAEGSWEDFQASVEGRGDGAREGFLLSKAPEFEDSEEVRRIWNRAIPLWELPDQEEVQLADTMFGLTKVTDDTLKRFSVRYLRPARSLVFPWFSPGGSGLRGLKLLEAKCQGDGVSYEETTIPRPSAYHNLFGLPLISRRDAEVVLTSRELDSLALNQSTGLPTLTLPRGTTCLPPALLPYLEQFRRIVFWLGDDLRSWEAAKLFARKLNPKRCFLVRPGDQQPRPLEALNGGFNLSRILRTALPAWHKSIVSFRQLREEVLGEPSNVEQAAGLRWSRFPDLNRILKGHRKGELTVFTGPTGSGKTTFISEYALDLCSQGVNTLWGSFEISNVRLARVMLTQFAEGRLEDQLDKYDHWADRFEDLPLYFMTFHGQQSIRTVIDTMQHAVYVYDICHVIIDNLQFMMGHEQLSTDRIAAQDYIIGVFRKFATDNNCHVTLVIHPRKEDDDKELQTASIFGSAKASQEADNVLILQDRKLVTGPGKRYLQVSKNRFDGDVGVFPLEFNKNSLTFSIPPKNKARLKKIKDDTGPVAKKPSSGKKGATTQNSEICSGQAPTPDQPDTSKRSK test_MD_idx009014 test +coniferaldehyde CCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MVTFLEKISERAKKLNKTIALPETEDIRTLQAAAKILERGIADIVLVGNEADIKALAGDLDLSKAKIVDPKTYEKKDEYINAFYELEKHKGITLENAAEIMSDYVYFAVMMAKLGEVDGVVSGAAHSSSDTLRPAVQIVKTAKGAALASAFFIISVPDCEYGSDGTFLFADSGMVEMPSVEDVANIAVISAKTFELLVQDVPKVAMLSYSTKGSAKSKLTEATIASTKLAQELAPDIAIDGELQVDAAIVPKVAASKAPGSPVAGKANVFIFPDLNCGNIAYKIAQRLAKAEAYGPITQGLAKPINDLSRGCSDEDIVGAVAITCVQAAAQDK test_MD_idx005143 test +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKIVLVLYDAGKHAADEEKLYGCTENKLGIANWLKDQGHELITTSDKEGETSELDKHIPDADIIITTPFHPAYITKERLDKAKNLKLVVVAGVGSDHIDLDYINQTGKKISVLEVTGSNVVSVAEHVVMTMLVLVRNFVPAHEQIINHDWEVAAIAKDAYDIEGKTIATIGAGRIGYRVLERLLPFNPKELLYYQPQALPKEAEEKVGARRVENIEELVAQADIVTVNAPLHAGTKGLINKELLSKFKKGAWLVNTARGAICVAEDVAAALESGQLRGYGGDVWFPQPAPKDHPWRDMRNKYGAGNAMTPHYSGTTLDAQTRYAEGTKNILESFFTGKFDYRPQDIILLNGEYVTKAYGKHDKK test_MD_idx003890 test +dihydrofolate NCC(=O)O MCKKYDVAIIGGGVIGSSVAHFLAERGHKVAIVEKQSIASEASKAAAGLLGVQAEWDAYGPLFELARESRAIFPQLAAVLREKTGVDIGYEEKGIYRIAQNEDEKERILHIMDWQQKTGEDSYFLTGDHVREKEPYLSESIIGAVYYPKDGHVIAPELTKAFAHSAAISGADIYEQTEVFDIRIENNKVTGVITSEGIVTCEKVVIAGGSWSTKLLSYFHRDWGTYPVKGEVVAVRSRKQLLKAPIFQERFYITPKRGGRYVIGATMKPHTFNKTVQPESITSILERAYTILPALKEAEWESTWAGLRPQSNHEAPYMGEHEEIKGLYTCTGHYRNGILLSPISGQYMADLIEGKQENHLLDSLLSRRV test_MD_idx004512 test +glucose 6-phosphate [Mn+2] MLSLRPYEFWFVTGSQHLYGEEALKQVEEHSMMIVNELNQDSVFPFPLVFKSVVTTPEEIRRVCLEANASEQCAGVITWMHTFSPAKMWIGGLLELRKPLLHLHTQFNRDIPWDSIDMDFMNLNQSAHGDREYGFIGARMGVARKVVVGHWEDPEVRERLAKWMRTAVAFAESRNLKVARFGDNMREVAVTEGDKVGAQIQFGWSVNGYGIGDLVQYIRDVSEQKVNELLDEYEELYDIVPAGRQEGPVRESIREQARIELGLKAFLQDGNFTAFTTTQEDLHGMKQLPGLAVQRLMAEGYGFGGEGDWKTAALVRLMKVMADGKGTSFMEDYTYHLEPGNEMILGAHMLEVCPTIAATRPRIEVHPLSIGGKEDPARLVFDGGEGAAVNASLIDLGHRFRLIVNEVDAVKPEHDMPKLPVARILWKPRPSLRDSAEAWILAGGAHHTCFSFAVTTEQLQDFAEMAGIECVVINEHTSVSSFKNELKWNEVFWRGR test_MD_idx002299 test +2-oxoglutarate CC(C)C(=O)C(=O)O MKIIAYGIRDDEKPYLDEWVTKNHIEVKAVPDLLDSSNIDLAKDYDGVVAYQQKPYTADLFDKMHEFGIHAFSLRNVGVDNVPADALKKNDIKISNVPAYSPRAIAELSVTQLLALLRKIPEFEYKMAHGDYRWEPDIGLELNQMTVGVIGTGRIGRAAIDIFKGFGAKVIAYDVFRNPALEKEGMYVDTLEELYQQANVITLHVPALKDNYHMLDEKAFGQMQDGTFILNFARGTLIDTPALLKALDSGKVAGAALDTYENEVGIFDVDHGDQPIDDPVFNDLMSRRNVMITPHAAFYTRPAVKNMVQIALDNNRDLIEKNSSKNEVKFD test_WT_idx005458 test +n(omega)-(l-arginino)succinate O=C[C@H](O)COP(=O)(O)O MAPRKFFVGGNWKMNGDKKSLGELIHTLNGAKLSADTEVVCGAPSIYLDFARQKLDAKIGVAAQNCYKVPKGAFTGEISPAMIKDIGAAWVILGHSERRHVFGESDELIGQKVAHALAEGLGVIACIGEKLDEREAGITEKVVFEQTKAIADNVKDWSKVVLAYEPVWAIGTGGGGTPQQAQEVHEKLRGWLKSHVSDAVAQSTRIIYGGSVTGGNCKELASQHDVDGFLVGGASLKPEFVDIINAKH test_MD_idx008685 test +testosterone O=[N+]([O-])c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 MEKQWWKESVVYQIYPRSFMDSNGDGIGDLRGIISKLDYLKELGIDVIWLSPVYESPNDDNGYDISDYCKIMNEFGTMEDWDELLHEMHERNMKLMMDLVVNHTSDEHNWFIESRKSKDNKYRDYYIWRPGKEGKEPNNWGAAFSGSAWQYDEMTDEYYLHLFSKKQPDLNWDNEKVRQDVYEMMKFWLEKGIDGFRMNVINFISKEEGLPTVETEEEGYVSGHKHFMNGPNIHKYLHEMNEEVLSHYDIMTVGEMPGVTTEEAKLYTGEERKELQMVFQFEHMDLDSGEGGKWDVKPCSLLTLKENLTKWQKALEHTGWNSLYWNNHDQPRVVSRFGNDGMYRIESAKMLATVLHMMKGTPYIYQGEEIGMTNVRFESIDEYRDIETLNMYKEKVMERGEDIEKVMQSIYIKGRDNARTPMQWDDQNHAGFTTGEPWITVNPNYKEINVKQAIQNKDSIFYYYKKLIELRKNNEIVVYGSYDLILENNPSIFAYVRTYGVEKLLVIANFTAEECIFELPEDISYSEVELLIHNYDVENGPIENITLRPYEAMVFKLK test_MD_idx001763 test +d-alanine-p-nitroanilide OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O MAVPENVVGTIKQSSPPKKVIIDTDPGIDDAMAIFFALKSPELDVIALTTIYGNVRTPTATVNALHLLEFAGREDIPVSEGFRTSLRGELKERIADFVHGADGLGNTYPTLSDRKPIDTFAPDYLIQKVNEFPGEITIVALGPLTNLAAAVECDPTFAKKVGQIIILGGAFQVNGNVNPAAEANIYGDPEAADIIFTCGADILVVGINITHQVYWTGKDLEDLGRSDSKFGKYLYAASHFYATYHREAYDIAAIYLHDPATMVAAVDPSLMTYATGAVRVQKDGICKGLTLFNNSNKVWHDPTDWCGIPPVKVAVTVDRERVASLLKERLTAP test_MD_idx007110 test +all-trans-retinal O=C[C@H](O)[C@H](O)CO MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVALLQPFLEVTKEACDTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT test_WT_idx000211 test +l-xylo-3-hexulose CC[C@H](C)[C@H](N)C(=O)O MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTATDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE test_MD_idx000718 test +17beta-estradiol Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)(O)O MKQFKLSVIAVSSLVLLAACSNQQAVEQANQAKLQQQVAMGLIWTQQSGEYAALAHQAFNSAKMAFDHAKAKKGKKKAVVVDLDETMIDNSAYAGWQVQSGQGFSPKTWTKWVDARQSAAIPGAVEFSNYVNANGGTMFFVSNRRDDVEKAGTVDDMKRLGFTGVNDKTLLLKKDKSNKSVRFKQVEDMGYDIVLFVGDNLNDFGDATYKKSNAERRDFVAKNSKAFGKKFIVLPNTQYGDWEGGLDKNYFKGDSQSKLDVRAKAIHAWDGK test_WT_idx010759 test +nad+ CC(=O)OCC[N+](C)(C)C MRPPWYPLHTPSLAFPLLFLLLSLLGGGARAEGREDPQLLVRVRGGQLRGIRLKAPGGPVSAFLGIPFAEPPVGSRRFMPPEPKRPWSGVLDATTFQNVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPASPTPVLIWIYGGGFYSGAASLDVYDGRFLAQVEGAVLVSMNYRVGTFGFLALPGSREAPGNVGLLDQRLALQWVQENIAAFGGDPMSVTLFGESAGAASVGMHILSLPSRSLFHRAVLQSGTPNGPWATVSAGEARRRATLLARLVGCPPGGAGGNDTELIACLRTRPAQDLVDHEWHVLPQESIFRFSFVPVVDGDFLSDTPEALINTGDFQDLQVLVGVVKDEGSYFLVYGVPGFSKDNESLISRAQFLAGVRIGVPQASDLAAEAVVLHYTDWLHPEDPTHLRDAMSAVVGDHNVVCPVAQLAGRLAAQGARVYAYIFEHRASTLTWPLWMGVPHGYEIEFIFGLPLDPSLNYTTEERIFAQRLMKYWTNFARTGDPNDPRDSKSPQWPPYTTAAQQYVSLNLKPLEVRRGLRAQTCAFWNRFLPKLLSATDTLDEAERQWKAEFHRWSSYMVHWKNQFDHYSKQERCSDL test_WT_idx010516 test +adp O=C1O[C@H]([C@@H](O)CO)C(=O)C1=O MSGDATRTLGKGSQPPGPVPEGLIRIYSMRFCPYSHRTRLVLKAKDIRHEVVNINLRNKPEWYYTKHPFGHIPVLETSQCQLIYESVIACEYLDDAYPGRKLFPYDPYERARQKMLLELFCKVPHLTKECLVALRCGRECTNLKAALRQEFSNLEEILEYQNTTFFGGTCISMIDYLLWPWFERLDVYGILDCVSHTPALRLWISAMKWDPTVCALLMDKSIFQGFLNLYFQNNPNAFDFGLC test_WT_idx007973 test +benzene dihydrodiol O=C[C@H](O)COP(=O)(O)O MIRIAINGFGRIGRLVLRLALQRKDIEVVAVNDPFISNDYAAYMVKYDSTHGRYKGTVSHDDKHIIIDGVKIATYQERDPANLPWGSLKIDVAVDSTGVFKELDTAQKHIDAGAKKVVITAPSSSAPMFVVGVNHTKYTPDKKIVSNASCTTNCLAPLAKVINDAFGIEEGLMTTVHSMTATQKTVDGPSHKDWRGGRTASGNIIPSSTGAAKAVGKVLPELQGKLTGMAFRVPTVDVSVVDLTVKLEKEATYDQIKKAVKAAAEGPMKGVLGYTEDAVVSSDFLGDTHASIFDASAGIQLSPKFVKLISWYDNEYGYSARVVDLIEYVAKA test_WT_idx001507 test +3-methylcatechol OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O MRIVNKKIIFFGDFGIDDAVALIYANKTCKLDILGIVAEYGNVSRDIVTENVYFLERYYATQVKIIEGASRPMTAEEPLFFPEIHGDHGLGPIIPPEMRICKRENFCELIKLIEPCPEDIIIVATGRLTTLATLFLLYPNIMDRICSYYIMGGAFLFPGNVTPVSEANFYGDPIAVNIVMKYAKNASIYPLNVTQGALITPEMANIIDKQGTGQAKLIKPMIDFYYENFYKKEYPGIGGSPIHDLLPFISFINDSIFEYKKSAVWISTTNDVTRGQSVADFRKIAEPTRFDDRPIQRIAVGFNYAAFKEEFMRTILKPDCP test_WT_idx011399 test +methanol O=Cc1ccccc1 MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPLQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNYSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP test_MD_idx002485 test +utp N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MQIGIIGLGRMGGNIAVRLSRHGHDVVLFDRDAATVSKVSERIEGGRGVAATSLPDLVAKLTAKRKIVWVMLPCGEITENAVQELYGLLGKDDIVIDGGNTYYKDDIRRAAQLADKGIHYVDVGTSGGVWGLERGYCMMYGGTKDSTDHIDPILDALAPGKGDVAPTPDRGKPGLDPRAEKGYLHCGPAGSGHFVKMVHNGIEYGMMQAFAEGFDIMKSKNSPKLPEDQRFDLNMADIAEVWRRGSVVSSWLLDLTAEALAKNASLSEFTGEVADSGEGRWTLEAAIEEAVPAPVITASLFTRFRSRTGNNYAEKVLSAMRFGFGGHVEKKD test_WT_idx005587 test +3-phospho-d-glyceroyl phosphate N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O MAALRQPQVAELLAEARRAFREEFGAEPELAVSAPGRVNLIGEHTDYNQGLVLPMALELVTVLVGSPRKDGLVSLLTTSEGADEPQRLQFPLPTAQRSLEPGTPRWANYVKGVIQYYPAAPLPGFSAVVVSSVPLGGGLSSSASLEVATYTFLQQLCPDSGTIAARAQVCQQAEHSFAGVPCGIMDQFISLMGQKGHALLIDCRSLETSLVPLSDPKLAVLITNSNVRHSLASSEYPVRRRQCEEVARALGKESLREVQLEELEAARELVSKEGFRRARHVVGEIRRTAQAAAALRRGDYRAFGRLMVESHRSLRDDYEVSCPELDQLVEAALSVPGVYGSRMTGGGFGGCTVTLLEASAAPHAMQHIQEHYSGTATFWLSQAADGAKVLCL test_MD_idx006147 test +l-malate N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 MPMLLPHPHQHFLKGLLRAPFRCYHFIFHSSTHLGSGIPCAQPFNSLGLHCTKWMLLSDGLKRKLCVQTTLKDHTEGLSDKEQRFVDKLYTGLIQGQRACLAEAITLVESTHSRKKELAQVLLQKVLLYHREQEQSNKGKPLAFRVGLSGPPGAGKSTFIEYFGKMLTERGHKLSVLAVDPSSCTSGGSLLGDKTRMTELSRDMNAYIRPSPTRGTLGGVTRTTNEAILLCEGAGYDIILIETVGVGQSEFAVADMVDMFVLLLPPAGGDELQGIERGIIEMADLVAVTKSDGDLIVPARRIQAEYVSALKLLRKRSQVWKPKVIRISARSGEGISEMWDKMKDFQDLMLASGELTAKRRKQQKVWMWNLIQESVLEHFRTHPTVREQIPLLEQKVLIGALSPGLAADFLLKAFKSRD test_MD_idx002010 test +penicillin g N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MEIGVPKEIKNQEFRVGLSPSSVRTLVEAGHTVFIETQAGIGAGFADQDYVQAGAQVVPSAKDAWSREMVVKVKEPLPAEYDLMQKDQLLFTYLHLAAARELTEQLMRVGLTAIAYETVELPNRSLPLLTPMSIIAGRLSVQFGARFLERQQGGRGVLLGGVPGVKPGKVVILGGGVVGTEAAKMAVGLGAQVQIFDINVERLSYLETLFGSRVELLYSNSAEIETAVAEADLLIGAVLVPGRRAPILVPASLVEQMRTGSVIVDVAVDQGGCVETLHPTSHTQPTYEVFGVVHYGVPNMPGAVPWTATQALNNSTLPYVVKLANQGLKALETDDALAKGLNVQAHRLVHPAVQQVFPDLA test_WT_idx007488 test +nad+ CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C MKEVIAVKEITRFKTRTEEFSPYAWCKRMLENDPVSYHEGTDTWNVFKYEDVKRVLSDYKHFSSVRKRTTISVGTDSEEGSVPEKIQITESDPPDHRKRRSLLAATFTPRSLQNWEPRIQEIADELIGQMDGGTEIDIVASLASPLPIIVMADLMGVPSKDRLLFKKWVDTLFLPFDREKQEEVDKLKQVAAKEYYQYLYPIVVQKRLNPADDIISDLLKSEVDGEMFTDDEVVRTTMLILGAGVETTSHLLANSFYSLLYDDKEVYQELHENLDLVPQAVEEMLRFRFNLIKLDRTVKEDNDLLGVELKEGDSVVVWMSAANMDEEMFEDPFTLNIHRPNNKKHLTFGNGPHFCLGAPLARLEAKIALTAFLKKFKHIEAVPSFQLEENLTDSITGQTLTSLPLKASRM test_MD_idx003871 test +methyl alpha-d-glucopyranoside O=C(O)[C@@H]1CCCN1 MEFSEWYSDILEKAGIYDLRYPIKGCGVYLPYGFKIRRYSFEILRKLLDETGHDETLFPMLIPENLLAKEGEHIKGFEDEVFWVTHGGKTPLEVKLALRPTSETTMYYMMKQWIKVHTDLPLKLYQVVNTFRYETKHTRPLIRLREIMSFKEAHTAHATKKECDAQIEEALTLYKAFFDEIGVPYVISKRPEWDKFPGADYTMAFDTIYPDGKTMQIGTVHNLGQNFAKTFELEFETPDGEKDFVYQTCYGISDRAIASLISVHGDEKGLVIPVDVAPIQIVLIPLLFKGKEEIVMDKIKELNNTLKSEFRVHLDDRDIRPGRKYNDWELKGVPLRIELGPRDIENGHALIVRRDTGEKITVEYSNILEEVEKIVSMYKENLKLKAEEKVKSFITVLDFENDVNSLSEKVKAKLLENKGIILIPFNESIYNEEFEELIDASVLGLTTYEGKEYISVARTY test_WT_idx013791 test +ethanol O=C(O)CCC(=O)C(=O)O MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGNHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL test_MD_idx000266 test +nadp+ CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MSTPSVHCLKPSPLHLPSGIPGSPGRQRRHTLPANEFRCLTPEDAAGVFEIEREAFISVSGNCPLNLDEVQHFLTLCPELSLGWFVEGRLVAFIIGSLWDEERLTQESLALHRPRGHSAHLHALAVHRSFRQQGKGSVLLWRYLHHVGAQPAVRRAVLMCEDALVPFYQRFGFHPAGPCAIVVGSLTFTEMHCSLRGHAALRRNSDR test_WT_idx002219 test +h2o2 O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MSGSENRCRFQKEVDKFFDTLRERTLRDHPQELCEYLMENAKKVAAELRGEVCERIPDAVSPELRSRALTIVVLGASGDLAKAKTFPALFQLYCNGMLPRDVNILGYARSTMEDVEKWKKDTLAGFFTRLDERGCHVGNFLRRISYMTGSYDRDEDFARLNERILRMEEAFQGPEKGGNRLFYLALPPSVFVGVCRGLSKGAMQKPELGWVRLIVEKPFGRDTETSEQLSNQLKPLFNERQVFRIDHYLGKEMVQNIIVTRFANRVFSALWNSNSIACVQITFKEKIGTAGRGGYFDSIGIIRDVIQNHLTQILSLLTMEKPRSLSAEDIRDEKVQVLRQVVPANPAECVLGQYTASADGSTPGYLDDPSVPKGSHCPTFAVLRLHVNNDRWHGVPFIIRAGKALEERLLDIRIQFKDEIRPFGESTQRNELVIRAQPSEAMYLKLTAKTPGLLNDTHQTELDLTYERRYDVTLPDAYESLIHEALLGNSTNFVRVDELDAAWRIYTPLLHAIDRGEVKVLPYAAGSCGPEEAQEFIRISGYKTTNGNAYKCSNA test_MD_idx003092 test +atp N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSLLVKTTNCSRLSSTAMAVCSSFCPHIPTRLTKSFPAKPHSLSFKAFSSQASNASSKDELPARVGFLGLGIMGSPMAQNLIKSGCDVTVWNRTKSKCDPLISLGAKYKPSPEEVAASCDVTFAMLADPESAVAVALGKHGAANGMSSGKGYVDVSTVDVATSKLIGGNIKATGASFLEAPVSGSKKPAEDGQLIFLTAGDKSLYETVASLLDIMGKSRFYLGEVGNGAAMKLVVNMIMGSMMASFSEGLLLTEKIGLDPKVLVEVVSQGAISAPMYSMKGPSMIQSVYPTAFPLKHQQKDMRLALGLAESVSQSTPIAAAANELYKVAKSHGLSDEDFSAVIEALKPKLKH test_WT_idx005929 test +fructose 1,6-bisphosphate [F-] MAANSTRRPIIAFMSDLGTTDDSVAQCKGLMYSICPDVTVVDVCHSMTPWDVEEGARYIVDLPRFFPEGTVFATTTYPATGTTTRSVAVRIKQAAKGGARGQWAGSGAGFERAEGSYIYIAPNNGLLTTVLEEHGYLEAYEVTSPKVIPEQPEPTFYAREMVAIPSAHLAAGFPLSEVGRPLEDHEIVRFNRPAVEQDGEALVGVVSAIDHPFGNVWTNIHRTDLEKAGIGYGARLRLTLDGVLPFEAPLTPTFADAGEIGNIAIYLNSRGYLSIARNAASLAYPYHLKEGMSARVEAR test_MD_idx005796 test +2-phospho-d-glycerate N[C@@H](CCSC(F)(F)F)C(=O)O MTAQDITTTLLHPKGDHVLHSHAYPIFQTSTFCFDSTQQGADLFMGKGEGHIYSRLGNPTVEQFEEMVCSIEGAAGSAAFGSGMGAISSSTLAFLQKGDHLIAGDTLFGCTVSLFTHWLPRFGIEVDLIDTSDVEKVKAAWKPNTKMVYLESPANPTCKVSDIKGIAVVCHERGARLVVDATFTSPCFLKPLELGADIALHSVSKYINGHGDVIGGVSSAKTAEDIATIKFYRKDAGSLMAPMDAFLCARGMKTLPIRMQIHMENGLKVAKFLEQHEKIVKVNHPGLESFPGHDIAKKQMTGYGSTFSFEMKSFEAAKKLMEHLKVCTLAVSLGCVDTLIEHPASMTHAAVPENIMRKQGITPELVRISVGIENVDDIIADLKQALELW test_MD_idx008477 test +d-mannose Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MWVLLRSGYPLRILLPLRGEWMGRRGLPRNLAPGPPRRRYRKETLQALDMPVLPVTATEIRQYLRGHGIPFQDGHSCLRALSPFAESSQLKGQTGVTTSFSLFIDKTTGHFLCMTSLAEGSWEDFQASVEGRGDGAREGFLLSKAPEFEDSEEVRRIWNRAIPLWELPDQEEVQLADTMFGLTKVTDDTLKRFSVRYLRPARSLVFPWFSPGGSGLRGLKLLEAKCQGDGVSYEETTIPRPSAYHNLFGLPLISRRDAEVVLTSRELDSLALNQSTGLPTLTLPRGTTCLPPALLPYLEQFRRIVFWLGDDLRSWEAAKLFARKLNPKRCFLVRPGDQQPRPLEALNGGFNLSRILRTALPAWHKSIVYFRQLREEVLGELSNVEQAAGLRWSRFPDLNRILKGHRKGELTVFTGPTGSGKTTFISEYALDLCSQGVNTLWGSFEISNVRLARVMLTQFAEGRLEDQLDKYDHWADRFEDLPLYFMTFHGQQSIRTVIDTMQHAVYVYDICHVIIDNLQFMMGHEQLSTDRIAAQDYIIGVFRKFATDNNCHVTLVIHPRKEDDDKELQTASIFGSAKASQEADNVLILQDRKLVTGPGKRYLQVSKNRFDGDVGVFPLEFNKNSLTFSIPPKNKARLKKIKDDTGPVAKKPSSGKKGATTQNSEICSGQAPTPDQPDTSKRSK test_MD_idx009004 test +2-nonanone Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O MKSQTTKPLQQSISTNLSSNKEMQVKRLSVEGNIAVGKSTFLRLLSNTFQEWSFATEPLKKWQNIQSTSFQTTTSSKPPMDNLLQLMYDDPKRWSYTFQTFSCMSRFKIQIQPLSEPVLKQQEHVQIFERSVYSDRYIFAKTLYELQHLNEMEWTLYQEWHTFLIQEFSRRVALDGIIYLWATPEKCFERLQRRARKEEKTLQLQYLEKLHDQHESWLTKKTTEVSFENMKNIPVLLLNVEEDFENNSAAGDELNNRVKAFVAGL test_WT_idx009523 test +2-phospho-d-glycerate C[N+](C)(C)CCO MDLQDFSHKLAEATKNLTPAERASLKKIFEGVSAEVFSQPAPVSAVATGAESGIPDGPTPRHVKLKENFLKQVPSITVQRAVAITKIAKENPGLPKPLLRAKTFRYCCETAPLVIQDHELIVGSPNGAPRAGAFSPEVAWRWLQDELDTIGSRPQDPFYISEEDKKVLREEVFPFWQNKSVDEFCEGQYREADLWEMSGESFVSDCSYHAVNGGGDSNPGYDVILMKKGMLDIQREAREKLEQLDYANPEDIDKIYFYKSVIETAEGVMIYARRLSAYAAELAARETDPRRKAELQKISEVNARVPAHAPSNFWEAIQAVWTVESLLVVEENQTGMSIGRVDQYMYPFYRADIDSGRLTEYEAFDLAGCMLVKMSEMMWITSEGASKFFAGYQPFVNMCVGGVTREGHDATNDLTYMLMDAVRHVRIYQPTLATRVHNKSPQKYLKKIVDVIRSGMGFPAVHFDDAHIKMMLAKGVSIEDARDYCLMGCVEPQKSGRLYQWTSTGFTQWPICIELVLNHGVPLWYGKKVTPDMGDLSQYDTYEKFEAAVKEQIRWITKNTSVATVISQRAHRELAPKPLMSLMYEGCMESGRDVSAGGAMYNFGPGVVWSGLATYVDSMAAIKKLVYDDRKYTLAQLNEALKADFAGYDQILADCLAAPKYGNDDDYADMIAADLVHFTETEHRKYKTLYSVLSHGTLSISNNTPFGQLLGASANGRRAWMPLSDGISPTQGADYKGPTAIIKSVSKMANDNMNIGMVHNFKLMSGLLDTPEGENGLITLIRTACMLGNGEMQFNYLDNELLLDAQKHPEKYRDLVVRVAGYSAFFVELCKDVQDEIISRTMLHGF test_MD_idx008458 test +(r,s)-stylopine [C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+3] STPAITLENPDIKYPLRLIDKEVVNHDTRRFRFALPSPEHILGLPVGQHIYLSARIDGNLVIRPYTPVSSDDDKGFVDLVIKVYFKDTHPKFPAGGKMSQYLESMKIGDTIEFRGPNGLLVYQGKGKFAIRPDKKSSPVIKTVKSVGMIAGGTGITPMLQVIRAIMKDPDDHTVCHLLFANQTEKDILLRPELEELRNEHSARFKLWYTVDRAPEAWDYSQGFVNEEMIRDHLPPPEEEPLVLMCGPAPMIQYACLPNLERVGHPKERCFAF test_MD_idx004742 test +l-galactose 1-phosphate N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 MLGPRPVVLSGPSGAGKSTLLKRLLQEHSGIFGFSVSHTTRNPRPGEENGKDYYFVTREVMQRDIAAGDFIEHAEFSGNLYGTSKVAVQAVQAMNRICVLDVDLQGVRNIKATDLRPIYISVQPPSLHVLEQRLRQRNTETEESLVKRLAAAQADMESSKEPGLFDVVIINDSLDQAYAELKEALSEEIKKAQRTGA test_MD_idx006389 test +h2o2 [Mg+2] MADPWQECMDYAVTLARQAGEVVCEAIKNEMNVMLKSSPVDLVTATDQKVEKMLISSIKEKYPSHSFIGEESVAAGEKSILTDNPTWIIDPIDGTTNFVHRFPFVAVSIGFAVNKKIEFGVVYSCVEGKMYTARKGKGAFCNGQKLQVSQQEDITKSLLVTELGSSRTPETVRMVLSNMEKLFCIPVHGIRSVGTAAVNMCLVATGGADAYYEMGIHCWDVAGAGIIVTEAGGVLMDVTGGPFDLMSRRVIAANNRILAERIAKEIQVIPLQRDDED test_WT_idx003086 test +syringaldazine O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1 MAASSTNARLTNPPRLLSKPRLSPTSVANLRFPAADFSTRFFADSSSPRLRSVPFPVVFSDQRRRRSMEPSNVYVASNSTEMEIGSHDIVKNPSLICAPVMADSIDKMVIETSKAHELGADLVEIRLDWLKDFNPLEDLKTIIKKSPLPTLFTYRPKWEGGQYEGDENERRDVLRLAMELGADYIDVELQVASEFIKSIDGKKPGKFKVIVSSHNYQNTPSVEDLDGLVARIQQTGADIVKIATTAVDIADVARMFHITSKAQVPTIGLVMGERGLMSRILCSKFGGYLTFGTLDSSKVSAPGQPTIKDLLDLYNFRRIGPDTKVYGIIGKPVSHSKSPIVHNQAFKSVDFNGVYVHLLVDNLVSFLQAYSSSDFAGFSCTIPHKEAALQCCDEVDPLAKSIGAVNAILRRKSDGKLLGYNTDCIGSISAIEDGLRSSGDPSSVPSSSSPLASKTVVVIGAGGAGKALAYGAKEKGAKVVIANRTYERALELAEAIGGKALSLTDLDNYHPEDGMVLANTTSMGMQPNVEETPISKDALKHYALVFDAVYTPRITRLLREAEESGAITVSGSEMFVRQAYEQFEIFTGLPAPKELYWQIMSKY test_MD_idx002774 test +nadh N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFIIGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE test_MD_idx000740 test +5,10-methylenetetrahydrofolate O=C[C@H](O)COP(=O)(O)O MKTTISVIKADIGSLAGHHIVHPDTMAAANKVLASAKEQGIILDYYITHVGDDLQLIMTHTRGELDTKVHETAWNAFKEAAKVAKDLGLYAAGQDLLSDSFSGNVRGLGPGVAEMEIEERASEPIAIFMADKTEPGAYNLPLYKMFADPFNTPGLVIDPTMHGGFKFEVLDVYQGEAVMLSAPQEIYDLLALIGTPARYVIRRVYRNEDNLLAAVVSIERLNLIAGKYVGKDDPVMIVRLQHGLPALGEALEAFAFPHLVPGWMRGSHYGPLMPVSQRDAKATRFDGPPRLLGLGFNVKNGRLVGPTDLFDDPAFDETRRLANIVADYMRRHGPFMPHRLEPTEMEYTTLPLILEKLKDRFKKESDVYKAKESIYAKEESQGHD test_WT_idx012790 test +chitosan Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1 MKQSHFFAHLSRLKLINRWPLMRNVRTENVSEHSLQAAMVAHALAAIKNRKFGGNVNAERIALLAMYHDASEVLTGDLPTPVKYFNSQIAQEYKAIEKIAQQKLVDMVPEELRDIFAPLIDEHAYSDEEKSLVKQADALCAYLKCLEELAAGNNEFLLAKTRLEATLEARRSQEMDYFMEIFVPSFHLSLDEISQDSPL test_MD_idx006853 test +p-nitrophenyl butyrate N[C@@H](Cc1ccc(O)cc1)C(=O)O MTAPADTVHPAGQPDYVAQVATVPFRLGRPEELPGTLDELRAAVSARAGEAVRGLNRPGARTDLAALLAATERTRAALAPVGAGPVGDDPSESEANRDNDLAFGIVRTRGPVAELLVDAALAALAGILEVAVDRGSDLEDAAWQRFIGGFDALLGWLADPHSAPRPATVPGAGPAGPPVHQDALRRWVRGHHVFMVLAQGCALATACLRDSAARGDLPGAEASAAAAEALMRGCQGALLYAGDANREQYNEQIRPTLMPPVAPPKMSGLHWRDHEVLIKELAGSRDAWEWLSAQGSERPATFRAALAETYDSHIGVCGHFVGDQSPSLLAAQGSTRSAVGVIGQFRKIRLSALPEQPATQQGEPS test_WT_idx006497 test +propionylthiocholine Cc1ccc(O)c(O)c1 MQSNAQTAPLAVHSVDEFVFSVPDIEEARRFYSNFGLDVRDEGEYLALYTHGHPQRWARIRQGDRKRLLWLSMGIHASDAERFAAHLDSQGIARIAAPPGADPGGLWIEAPDGLALQLRIARKSSPSAPAPQEPRQASGNAGRAPARSQVRQVKPLYLSHILLFSADVVGATRFYVDALGLRVSDISGDVIAFIHSPHGSDHHLIALAKSHGLGLHHSSWCVPSIDAVGLGMEQMGAAGYAEGWGVGRHVLGSNYFRYVRDPWGSYAEYSYDIDYIAEGQQWPSGDYPPEDSLYVWGPALPPDFIVNYERDA test_WT_idx006565 test +penicillin g O=C(O)CCC(=O)C(=O)O MVELDPFEMAVQQLERAAQFMDISEEALEWLKRPMRIVEVSVPVEMDDGSVKVFTGFRVQHNWARGPTKGGIRWHPAETLSTVKALATWMTWKVAVVDLPYGGGKGGIIVDPKKLSEREQERLARSYIRAVYDVIGPWSDIPAPDVYTNPKIMGWMMDEYETIMRRTGPAFGVITGKPLSIGGSLGRGTATAQGAIFTIREAAKALGIDLKGKTIAVQGYGNAGYYTAKLAKEQLGMKVVAVSDSQGGIYNPNGLDPDEVLKWKNETGSVKDFPGATNISNEELLELEVEVLAPAAIEGVITEKNADGVKAKIVAEVANGPVTPEADEILREKGILQIPDFLCNAGGATVSYFEWVQNINGYYWTEEEVREKLDKKMTKAFWDVYNTAKEKNIHMRDGAYVVAVSKVYQAMKDRGWVKH test_WT_idx007532 test +l-ornithine C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MSSSCIEEVSVPDDNWYRIANELLSRAGIAINGSAPADIRVKNPDFFKRVLQEGSLGLGESYMDGWWECDRLDMFFSKVLRAGLENQLPHHFKDTLRIAGARLFNLQSKKRAWIVGKEHYDLGNDLFSRMLDPFMQYSCAYWKDADNLESAQQAKLKMICEKLQLKPGMRVLDIGSGWGGLAHYMASNYDVSVVGVTISAEQQKMAQERCEGLDVTILLQDYRDLNDQFDRIVSVGMFEHVGPKNYDTYFAVVDRNLKPEGIFLLHTIGSKKTDLNVDPWINKYIFPNGCLPSVRQIAQSSEPHFVMEDWHNFGADYDTTLMAWYERFLAAWPEIADNYSERFKRMFTYYLNACAGAFRARDIQLWQVVFSRGVENGLRVAR test_MD_idx004935 test +1-pyrroline-2-carboxylate CC(C)C[C@@H](N)C(=O)O MAKIVVIGAGVAGLTTALQLLRKGHEVTIVSEFTPGDLSIGYTSPWAGANWLTFYDGGKLADYDAVSYPILRELARSSPEAGIRLISQRSHVLKRDLPKLEVAMSAICQRNPWFKNTVDSFEIIEDRSRIVHDDVAYLVEFRSVCIHTGVYLNWLMSQCLSLGATVVKRRVNHIKDANLLHSSGSRPDVIVNCSGLFARFLGGVEDKKMYPIRGQVVLVRNSLPFMASFSSTPEKENEDEALYIMTRFDGTSIIGGCYQPNNWSSEPDPSLTHRILSRALDRFPELTKDGPLDIVRECVGHRPGREGGPRVELEKIPGVGFVVHNYGAAGAGYQSSYGMADEAVSYVERALTRPNL test_MD_idx004538 test +quercetagetin N#Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c2ncnc(N)c12 MGERRFSVGDPVRVRPADPPHHTRVPRYVRGHLGHVVTVQPPCPLPDDVARRRDPFRVLPVYTVRFAARDLWGSGTHLVLIDLWECYLEPAAETARGLGGETS test_WT_idx013051 test +trimethylpyruvate CCCCCCBr MEFVRTPDDRFADLPDFPYAPHYLEGLPGFEGLRMHYVDEGPRDAEHTFLCLHGEPSWSFLYRKMLPVFTAAGGRVVAPDLFGFGRSDKPTDDAVYTFGFHRRSLLAFLDALQLERVTLVCQDWGGILGLTLPVDRPQLVDRLIVMNTALAVGLSPGKGFESWRDFVANSPDLDVGKLMQRAIPGITDAEVAAYDAPFPGPEFKAGVRRFPAIVPITPDMEGAEIGRQAMSFWSTQWSGPTFMAVGPQDPVLGPEVMGMLRQAIGGCPEPMIVEAGGHFVQEHGEPIARAALAAFGQ test_WT_idx012544 test +3-bromopyruvate CCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MAAGFGRCCRVLRSISRFHWRSQHTKANRQREPGLGFSFEFTEQQKEFQATARKFAREEIIPVAAEYDKTGEYPVPLIRRAWELGLMNTHIPENCGGLGLGTFDACLISEELAYGCTGVQTAIEGNSLGQMPIIIAGNDQQKKKYLGRMTEEPLMCAYCVTEPGAGSDVAGIKTKAEKKGDEYIINGQKMWITNGGKANWYFLLARSDPDPKAPANKAFTGFIVEADTPGIQIGRKELNMGQRCSDTRGIVFEDVKVPKENVLIGDGAGFKVAMGAFDKTRPVVAAGAVGLAQRALDEATKYALERKTFGKLLVEHQAISFMLAEMAMKVELARMSYQRAAWEVDSGRRNTYYASIAKAFAGDIANQLATDAVQILGGNGFNTEYPVEKLMRDAKIYQIYEGTSQIQRLIVAREHIDKYKN test_WT_idx001697 test +atp Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MAVCGLGSRLGLGSRLGLRGCFGAARLLYPRFQSRGPQGVEDGDRPQPSSKTPRIPKIYTKTGDKGFSSTFTGERRPKDDQVFEAVGTTDELSSAIGFALELVTEKGHTFAEELQKIQYTLQDVGSALATPCSSAREAHLKYTTFKAGPILELEQWIDKYTSQLPPLTAFILPSGGKISSALHFCRAVCRRAERRVVPLVQMGETDANVAKFLNRLSDYLFTLARYAAMKEGNQEKIYMKNDPSAESEGL test_MD_idx005614 test +l-alanine C[C@]12CCC(=O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 MNTPEHMTAVVQRYVAALNAGDLDGIVALFADDATVEDPVGSEPRSGTAAIREFYANSLKLPLAVELTQEVRAVANEAAFAFTVSFEYQGRKTVVAPIDHFRFNGAGKVVSMRALWGEKNIHAGA test_MD_idx008872 test +d-sorbose O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 MDSNGYLVVGVVAFALPCSFRVSLTDSVPLFSPVHDAASLTRNSFPAGFIFGAGSSAYQFEGAAKEGGRGPSIWDTFTHNHPEKIRDGANGDVAVDQYHRYKEDVKIMKDMNLDSYRFSISWPRILPKGKLSGGVNQEGINYYNNLINELLANGVLPYATLFHWDLPQALEDEYGGFLSSHIVDDFQDYADLCFKEFGDRVKFWTTLNEPWLFSQGGYATGATAPGRCTGPQCLGGDAGTEPYIVTHNQILAHAAAVHVYKTKYQAHQKGKIGITLVSNWFIPLAENSTSDIKAARRAIDFQYGWYMEPLTKGEYPKNMRALVGSRLPKFTKWQAKLVNGSFDFIGLNYYSSGYINGVPPSNDKPNFLTDSRTNTSFERNGRPLGLRAASVWIYFYPRGLLDLLLYTKEKYNNPLIYITENGMNEFNDPTLSVEEALMDIYRIDYYYRHFFYLRSAIKAGANVKGFFAWSFLDCNEWFAGFTVRFGLNFVDYKDGLKRYPKLFAQWYKNFLKRN test_WT_idx011198 test +carbamoyl phosphate N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MGIFDGKTAIITGGGKARSIGYGIAVAYAKEGANLALTGRNEQKLLDAKEELERLYGIKVLPLQADVTPDEKSEEVVKETVQKVVDTFGRIDVLINNAQASASGIPLSMHMKDHFDLGIYSGLYAVFYYMRACYPYLKETQGSVINFASGAGLFGNAGQSSYAAAKEGIRGISRVAATEWGKDNINVNVVCPLAMTAQLENFKEAYPEAYEKNLKAVPMGRFGDPEKDIGRVCVHLGSPDLKYMSGETLTLEGGMGQRP test_WT_idx004929 test +atp C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 MDPKYQRVELNDGHFMPVLGFGTYAPPEVPRNRAVEVTKLAIEAGFRHIDSAYLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCTFFQPQMVQPALESSLKKLQLDYVDLYLLHFPMALKPGETPLPKDENGKVIFDTVDLSATWEVMEKCKDAGLAKSIGVSNFNCRQLEMILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSKDIVLVAHSALGTQRHKLWVDPNSPVLLEDPVLCALAKKHKQTPALIALRYQLQRGVVVLAKSYNEQRIRENIQVFEFQLTSEDMKVLDGLNRNYRYVVMDFLMDHPDYPFSDEY test_WT_idx005606 test +tetrahydrobiopterin C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12 MLKVISSLLFYMTASLMAVASPLAHSGESRGEYPTVSEIPVGEVRLYQIDDGVWSHIATHTFDGVVYPSNGLIVRDGDELLLIDTAWGTKNTVALLAEIEKQIGLPVTRSVSTHFHDDRVGGVDALRAAGVATYASPSTRRLAEAEGNEVPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSANVLYGGCAVLELSRTSAGNVADADLAEWPGSVERIQQHYPEAEVVIPGHGLPGGLDLLQHTANVVKAHTNRSVAE test_WT_idx003756 test +nadph O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O MVKIVTVKTQAYQDQKPGTSGLRKRVKVFQSSANYAENFIQSIISTVEPAQRQEATLVVGGDGRFYMMEAIQLIARIAAANGIGRLVIGQNGILSTPAVSCIIRKIKAIGGIILTASHNPGGPNGDFGIKFNISNGGPAPEAITDKIFQISKTIEEYAVCPDLKVDLGVLGKQQFDLENKFKPFTVEIVDSVEAYATMLRSIFDFSALKELLSGPNRLKIRIDAMHGVVGPYVKKILCEELGAPANSAVNCVPLEDFGGHHPDPNLTYAADLVETMKSGEHDFGAAFDGDGDRNMILGKHGFFVNPSDSVAVIAANIFSIPYFQQTGVRGFARSMPTSGALDRVASATKIALYETPTGWKFFGNLMDASKLSLCGEESFGTGSDHIREKDGLWAVLAWLSILATRKQSVEDILKDHWQKYGRNFFTRYDYEEVEAEGANKMMKDLEALMFDRSFVGKQFSANDKVYTVEKADNFEYSDPVDGSISRNQGLRLIFTDGSRIVFRLSGTGSAGATIRLYIDSYEKDVAKINQDPQVMLAPLISIALKVSQLQERTGRTAPTVIT test_MD_idx002325 test +3-hydroxy-2-methylpyridine-5-carboxylate N=C(O)c1ccccc1 MATIRPDDKAIDAAARHYGITLDKTARLEWPALIDGALGSYDVVDQLYADEATPPTTSREHAVPSASENPLSAWYVTTSIPPTSDGVLTGRRVAIKDNVTVAGVPMMNGSRTVEGFTPSRDATVVTRLLAAGATVAGKAVCEDLCFSGSSFTPASGPVRNPWDRQREAGGSSGGSAALVANGDVDFAIGGDQGGSIRIPAAFCGVVGHKPTFGLVPYTGAFPIERTIDHLGPITRTVHDAALMLSVIAGRDGNDPRQADSVEAGDYLSTLDSDVDGLRIGIVREGFGHAVSQPEVDDAVRAAAHSLTEIGCTVEEVNIPWHLHAFHIWNVIATDGGAYQMLDGNGYGMNAEGLYDPELMAHFASRRIQHADALSETVKLVALTGHHGITTLGGASYGKARNLVPLARAAYDTALRQFDVLVMPTLPYVASELPAKDVDRATFITKALGMIANTAPFDVTGHPSLSVPAGLVNGLPVGMMITGRHFDDATVLRVGRAFEKLRGAFPTPAERASNSAPQLSPA test_WT_idx011703 test +2-oxoglutarate CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O MKKHLISIAIAFSLSSLSLSSFSQSTQIKIERDNYGVPHIYASDTYSLFYGYGYAVAQDRLFQMEMAKRSTQGTVSEVLGKDYISFDKEIRNNYWPDSIHKQITQLSSKEQDILRGYADGMNAWIKQINAKPDDLMPKQFIDYDFLPSQWTSFDVAMIMVGTMANRFSDMNSEIDNLALLTALKDKYGEQMGVEFFNQINWLNNPNAPTTISSEEFTYSDSQKTKNITQLNQISDYRLTAPMFERTAKDATGKLIALSSQENNALIAQQYEQGGANGLAGYPTTSNVWLVGKTKASDAKAILLNGPQFGWFNPAYTYGIGLHGAGFNLVGNTPFAYPAILFGHNGQISWGSTAGFGDGVDIFAEQISPEDPNSYLHQGQWKQMLSRQETLNVKGEKPITFDVYRTVHGNVVKRDNTTHTAYSKARAWDGKELTSLMAWVKQGQAQNWQQWLDQAQNQALTINWYYADKDGNIGYVHTGHYPERQINHDPRLPVSGTGEWDWKGTQPFTNNPKVYNPKSGYIANWNNSPAKNYPASDLFAFLWGSADRVTEIDSRIEAYDKLTADDMWTILQQTSRVDLNHRLFTPFLTQATQGLPSTDNAVKLVSILQQWDGINQLSSDGKHYIHPGSAILDIWLKEMLKATLGQTIPAPFDKWYLASGYETTQEGPTGSLNISTGAKLLYESLLEDKSPIPQPIDLFSGQSRNDVIKKALNATYQKMRVKYGDNPANWQTPATALTFRENNFFGIPQALPQENFHQNEYHNRGTENDLIVFTEKGVNAWDVVAPGQSGFISPQGKPSPHYQDQLSLYQQFGKKPLWLDSEELTPHVESTETLIIER test_WT_idx011582 test +3-amino-4,7-dihydroxy-8-methylcoumarin CC(C)C[C@H](N)C(=O)O MLEISKVTPKAPPRYGWMNGQCIPWDQCSLHVSTQAAFFGASLFEGVRAYWNAEREQLYVFRLDEHLRRLEQSAKMLRMKLSMPIADIRQGVLELLRANEFRSDVHLYVASYFGINHDPDPLFPTDDTGVYVTGTAVSRLPLVHTGISACMSSWRRISDDSVPPRIKIGANYQNSRLAQTEARVNGYHTSVLLNSRGKVSETPGACLLMVRDGRVISPPVTADILESVTRKTLMSLSEAELDSPVIERDMDRTELYIAEEVFLCGTIAEILPVTTIDRIQVGDGEVGPVTRRLQELYFGVTSGQLEAYKSWLLPVYE test_WT_idx009378 test +alpha-d-xylose NCCCN MERAFIEWYPRGYGVAFKIKKKIYEKLSKYQKIEVYETEGFGRLLALDGTVQLVTLGERSYHEPLVHPAMLAHPKPKRVLVIGGGDGGTVREVLQHDVDEVIMVEIDEDVIMVSKDLIKIDNGLLEAMLNGKHEKAKLTIGDGFEFIKNNRGFDVIIADSTDPVGPAKVLFSEEFYRYVYDALNNPGIYVTQAGSVYLFTDELISAYKEMKKVFDRVYYYSFPVIGYASPWAFLVGVKGDIDFTKIDRERAKKLQLEYYDPLMHETLFQMPKYIRETLQRL test_WT_idx009041 test +d-alanine CC(=O)C(=O)[O-] MDKLRVAVVGYGNVGRYALEAVQAAPDMELVGVVRRKVLAATPPELTGVRVVTDISQLEGVQGALLCVGTRSVPEYAEAMLRRGIHTVDSYDIHGDLADLRRRLDPVAREHGAAAVISAGWDPGTDSIIRALLEFMAPKGITYTNFGPGMSMGHSVAVKAIPGVRDALSMTIPAGMGVHKRAVYVELEPGADFAEVERAIKTDPYFVRDETRVTQVESVSALMDVGHGVVMERKGVSGATHNQLFRFEMRINNPALTAQVMVAALRAAARQKPGCYTMIEIPVIDYLPGDREAWIRKLV test_MD_idx004349 test +d-tryptophan CC[C@H](C)[C@H](N=C(O)[C@H](Cc1ccc(O)cc1)N=C(O)[C@@H](N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@@H](N)CC(=O)O)C(C)C)C(O)=N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(O)=N[C@@H](Cc1ccccc1)C(O)=N[C@@H](Cc1cnc[nH]1)C(O)=N[C@@H](CC(C)C)C(=O)O MLLLPLPLLLFLLCSRAEAGEIIGGTECKPHSRPYMAYLEIVTSNGPSKFCGGFLIRRNFVLTAAHCAGRSITVTLGAHNITEEEDTWQKLEVIKQFRHPKYNTSTLHHDIMLLKLKEKASLTLAVGTLPFPSQFNFVPPGRMCRVAGWGRTGVLKPGSDTLQEVKLRLMDPQACSHFRDFDHNLQLCVGNPRKTKSAFKGDSGGPLLCAGVAQGIVSYGRSDAKPPAVFTRISHYRPWINQILQAN test_WT_idx003410 test +2-phosphoglycolate CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C MAGKPILHYFNGRGRMECIRWLLAAAGVEFEEKFIKTPEDLDKLTNDGSLLFQQVPMVEIDGMKLVQTRAILNYIATKYNLYGKDAKERALIDMYTEGVADLGEMILLLPLCPPNEKDAKVASIKEKSTNRYLPAFEKVLKSHGQDYLVGNKLSRADIQLVELLYYVEELDPSLLANFPLLKALKTRVSNLPTVKKFLQPGSQRKPPMDAKKIRRSQEYFPD test_WT_idx009130 test +quercetin OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWLFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ test_MD_idx003305 test +atp OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O MAHNEAVDVVLVGAGIMSATLAVLLKELDPGIKLEVVEQMDSGAAESSNPWNNAGTGHAGLCELNYTPQAADGSIDIKKAVHINAQFEVSKQFWAYLAQQGTFGSCKSFISPVPHLSYVQGEKGVSFLKKRFEVLSKHHAFSDMEYTEDKAKMAEWMPLMMPGRPADEVISATRVMHGTDVNFGALTQQLLKHLASAPDTQIKYSKKVTGLKRNGSGWTVSIKDTNSGNTRHIDAKFVFLGAGGAALPLLQASGIEESKGYGGFPVSGQWLRCDNPEVVKLHQAKVYSQAAVGSPPMSVPHLDTRVVDGKKSLLFGPYAGFTTKFLKHGSFMDLPMSIRLGNIGPMLAVARDNMDLTKYLVSEVRQSMEQRLDSLRRFYPQAKAEDWRLEIAGQRVQIIKKDPKKGGVLQFGTELVAAKDGSLAALLGASPGASVTVSIMLDLIERCFPQKAAGEWATKLKEIFPAREKTLETDAELYREISTRNSELLELVEPNTSIA test_WT_idx006224 test +propanoyl-coa O=P(O)(O)OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O MKLQGVIFDLDGVITDTAHLHFQAWQQIAAEIGISIDAQFNESLKGISRDESLRRILQHGGKEGDFNSQERAQLAYRKNLLYVHSLRELTVNAVLPGIRSLLADLRAQQISVGLASVSLNAPTILAALELREFFTFCADASQLKNSKPDPEIFLAACAGLGVPPQACIGIEDAQAGIDAINASGMRSVGIGAGLTGAQLLLPSTESLTWPRLSAFWQNV test_WT_idx013671 test +(r)-pantothenate O=C(O)[C@H](O)[C@@H](O)CO MSRNIGVIGLGAMGFGVAQSLLRAGFNVHACDLRPEVLQRFADAGGVPCASPAELGSRCDVVLTLVVNAQQTEAVLFGANGAAAAMQPGKLVIASATVPPGFAEALGRRLAEQGLLMLDAPVSGGAARAASGEMTMMTSGPAEAYSLAEDVLAAIAGKVYRLGAAHGAGSKVKIINQLLAGVHIAAAAEAMALGLREGVDPDALYDVITHSAGNSWMFENRVPHILKGDYTPLSAVDIFVKDLGMVLDTARHSKFPLPLSAAAHQMFMMASTAGHGGEDDSAVIKIFPGIELPGKAE test_WT_idx005773 test +2-c-methyl-d-erythritol 4-phosphate Oc1ccccc1O MAFRTGFSAFISLSLALGALAAIGPVADLHITDANVSPDGFTRPAVLAGGTFPGPLITGKQGDNFQINVIDELTDATMLKSTSIHWHGIFQKGTNWADGPSFVNQCPITTGNSFLYDFSVPDQTGTYWYHSHLSTQYCDGLRGALVIYDDNDPHKDLYDVDDETTVITLADWYHTQARLITGVPVSDATLINGLGRYLNGPTDAPLAVITVDQGKRYRFRLVSISCDPNFVFSIDNHSMTVIEVDAVNSQPLVVDSIQIFAAQRYSFILNANQSVGNYWIRANPNLGNTGFTNGINSAILRYNGAPVAEPNTTQTASTNPLNEVNLHPLVPTPVPGTPQPGGVDVVQNLVLGFSGGKFTINGVAFSPPTVPVLLQILSGTTTAQDLLPTGSIIELPLGKTVELTLAAGVLGGPHPFHLHGHTFHVVRSAGQTTPNYVDPILRDTVNTGAAGDNVTIRFTTDNPGPWFLHCHIDWHLEAGFAVVFAEGLNQTNAANPTPDAWNNLCDLYNALPAGDQ test_WT_idx006379 test +fe(iii)-edta CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@H]12)c1ccco1 MTYSSKRRTLLLAAATAPLVLTATACASRQAAAPDPATAAAAAAADAMAPAAAAATLADLERDAGGRLGVCAIDTASGRVIEHRAGERFPFCSTFKAMLSAAVLAQSVERPGLLQQRVKYTKADLVNYSPVSEKHVGAGMTVAALCEATIQYSDNSAANLLMKLIGGPSAVTAYARSIGDDAFRLDRWETELNTALPGDPRDTTTPAAMAASIRVLTLGDALPAAQRAQLVAWLRGNKVGDKRIRAGVPAGWTVGDKTGTGDYGTTNDAGVIWPTSRAPIVLAVYYTQTRADARAKDDVIASVARIVAQTFG test_WT_idx012009 test +acetaldehyde NC1(C(=O)O)CC1 MNLNRFERYPLTFGPSPITPLKRLSEHLGGKVELYAKREDCNSGLAFGGNKTRKLEYLIPEAIEQGCDTLVSIGGIQSNQTRQVAAVAAHLGMKCVLVQENWVNYSDAVYDRVGNIEMSRIMGADVRLDAAGFDIGIRPSWEKAMSDVVERGGKPFPIPAGCSEHPYGGLGFVGFAEEVRQQEKELGFKFDYIVVCSVTGSTQAGMVVGFAADGRSKNVIGVDASAKPEQTKAQILRIARHTAELVELGREITEEDVVLDTRFAYPEYGLPNEGTLEAIRLCGSLEGVLTDPVYEGKSMHGMIEMVRRGEFPDGSKVLYAHLGGAPALNAYSFLFRNG test_WT_idx003847 test +5beta-cholane-3alpha,7alpha,12alpha,24-tetrol O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MVKICCIGAGYVGGPTMAVIALKCPSVEVAVVDISVPRINAWNSDQLPIYEPGLDDVVKQCRGKNLFFSTDVEKHVREADIVFVSVNTPTKTRGLGAGKAADLTYWESAARMIADVSVSDKIVVEKSTVPVKTAEAIEKILTHNSKGIKFQILSNPEFLAEGTAIEDLFMPDRVLIGGRETTEGFAAVKALKDIYAQWVPEERILTTNLWSAELSKLAANAFLAQRISSVNAMSALCEATGANVSEVSYAVGKDSRIGPKFLNSSVGFGGSCFQKDILNLVYICECNGLPEVAEYWKQVIKINDYQKTRFVNRIVSSMFNTVSNKKIAVLGFAFKKDTGDTRETPAIDVCKGLLGDKARLSIYDPQVTEEQIQRDLTMNKFDWDHPLHLQPMSPTTVKQVSVAWDAYTATKDAHGICILTEWDEFKKLDFQRIFENMQKPAFVFDGRNVVDADKLREIGFIVYSIGKPLDQWLKDMPALA test_WT_idx000557 test +penicillin g CC([O-])=N[C@@H]1[C@H](O)[C@@H](N=C(C)[O-])[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H]1C MKVLFRSDSSSQIGFGHIKRDLVLAKQYSDVSFACLPLEGSLIDEIPYPVYELSSESIYELINLIKEEKFELLIIDHFGISVDDEKLIKLETGVKILSFDDEIKPHHCDILLNVNAYAKASDYEGLVPFKCEVRCGFSYALIREEFYQEAKENREKKYDFFICMGGTDIKNLSLQIASELPKTKIISIATSSSNPNLKKLQKFAKLHNNIRLFIDHENIAKLMNESNKLIISASSLVNEALLLKANFKAICYVKNQESTATWLAKKGYEVEYKY test_MD_idx007706 test +3-isopropylgentisate OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTCIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ test_MD_idx003324 test +h2o2 N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MEKIYYDADISIQPLADKRIAVIGYGSQGHAHAQNLRDSGFDVVIGLPPGLDWAKAEADGFRVMAVGEAVEESDVIMILLPDERQPAVYEREIRPYLTAGKALAFAHGFNIHFSQIQPPKDVDVFMVAPKGPGHLVRRVYEAGGGVPALIAVHQDASGQAKDLALAYARGIGAGRAGILTTTFREETETDLFGEQAVLCGGLSALIKAGFETLVEAGYQPEIAYFECLHEMKLIVDLIYEGGLEYMRYSISDTAQWGDFTSGPRIINEETKKEMRRILADIQSGAFAKSWILENQANRPMFNAINRRELEHPIEVVGRKLRSMMPFIKAKRPGDDRVPATADRA test_MD_idx003204 test +biopterin N=C(O)C[C@@H](N)C(=O)O MAKIVVIGAGVAGLTTALQLLRKGHEVTIVSEFTPGDLSIGYTSPWAGANWLTFYDGGKLADYDAVSYPILRELARSSPEAGIRLISQRSHVLKRDLPKLEVAMSAICQRNPWFKNTVDSFEIIEDRSRIVHDDVAYLVEFRSVCIHTGVYLNWLMSQCLSLGATVVKRRVNHIKDANLLHSSGSRPDVIVNCSGLFARFLGGVEDKKMYPIRGQVVLVRNSLPFMASFSSTPEKENEDEALYIMTRFDGTSIIGGCSQPNNWSSEPDPSLTHRILSRALDRFPELTKDGPLDIVRECVGHRPGREGGPRVELEKIPGVGFVVHNYGAAGAGYQSSYGMADEAVSYVERALTRPNL test_MD_idx004529 test +o-acetyl-l-serine OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O MANKTKKPIYPFEDWVIRETQFSIDTNYRNETIFTLANGYIGMRGTFEERYSGPKNTSFNGTYINGFYEIHDIVYPEGGYGFAKIGQTMLNVADSKIIKLYVDGEEFDLLQGKILFYERVLDMKKGFVERKVKWESPTGKILEVKIKRIVSLNRQHLAAISFTMQPVNFTGKIRFVSAIDGNVSNINDSEDVRVGSNLKGKVLKTIDKSVEGLKGWIVQKTQKSNFSYACAIDNVLVADSKYEVSNSLEEDGVKVIVDLEAEKGTSYTLNKFISYYTSKDFDENKLVALALEEIEKAKNDGFETIEKEQEEFLNSFWKDADVIIEGDKALQQGIRFNEFHLLQSVGRDGKTNIAAKGLTGGGYEGHYFWDSDIYIMPFFLYTKPEIAKALVMYRYNLLDAARSRAKELGHKGALYPWRTIDGPECSAYFPAGTAQYHINADIVYALKRYVEATNDVDFLYDYGCEILFETARFWEDLGAYIPLKGNKFCINCVTGPDEYTALVDNNAYTNYMAKMNLEYAYDIANKMKKEVPQKYQKVASKLNLKDEEIVAWKKAADNMYLPYSKELDIIPQDDSFLYKERITVDEIPEDQFPLLLHWHYLNIYRYQICKQPDVLLLMFLQREKFTKDELKKNYDYYEPITTHDSSLSPAIFSILAYEIGYTDKAYKYFMMTARMDLDDYNDNVKDGIHAASMAGTWSAVVNGFGGMRVYTNELHFEPRLPKEWNLLSFNVRYKGRKINVKLTKENVVFALLEGEPIEIYYFDKKILLEKGEIK test_MD_idx005384 test +d-fructose 1-phosphate N[C@@H](CO)C(=O)O MPSETPQAEVGPTGCPHRSGPHSAKGSLEKGSPEDKEAKEPLWIRPDAPSRCTWQLGRPASESPHHHTAPAKSPKILPDILKKIGDTPMVRINKIGKKFGLKCELLAKCEFFNAGGSVKDRISLRMIEDAERDGTLKPGDTIIEPTSGNTGIGLALAAAVRGYRCIIVMPEKMSSEKVDVLRALGAEIVRTPTNARFDSPESHVGVAWRLKNEIPNSHILDQYRNASNPLAHYDTTADEILQQCDGKLDMLVASVGTGGTITGIARKLKEKCPGCRIIGVDPEGSILAEPEELNQTEQTTYEVEGIGYDFIPTVLDRTVVDKWFKSNDEEAFTFARMLIAQEGLLCGGSAGSTVAVAVKAAQELQEGQRCVVILPDSVRNYMTKFLSDRWMLQKGFLKEEDLTEKKPWWWHLRVQELGLSAPLTVLPTITCGHTIEILREKGFDQAPVVDEAGVILGMVTLGNMLLSLLAGKVQPSDQVGKVIYKQFKQIRLTDTLGRLSHILEMDHFALVVHEQIQYHSTGKSSQRQMVFGVVTAIDLLNFVAAQERDQK test_MD_idx008251 test +ethanol [Br-] MGSVTPIPLPKIDEPEEYNTNYILFWNHVGLELNRVTHTVGGPLTGPPLSARALGMLHLAIHDAYFSICPPTDFTTFLSPDTENAAYRLPSPNGANDARQAVAGAALKMLSSLYMKPVEQPNPNPGANISDNAYAQLGLVLDRSVLEAPGGVDRESASFMFGEDVADVFFALLNDPRGASQEGYHPTPGRYKFDDEPTHPVVLIPVDPNNPNGPKMPFRQYHAPFYGKTTKRFATQSEHFLADPPGLRSNADETAEYDDAVRVAIAMGGAQALNSTKRSPWQTAQGLYWAYDGSNLIGTPPRFYNQIVRRIAVTYKKEEDLANSEVNNADFARLFALVDVACTDAGIFSWKEKWEFEFWRPLSGVRDDGRPDHGDPFWLTLGAPATNTNDIPFKPPFPAYPAGHATFGGAVFQMVRRYYNGRVGTWKDDEPDNIAIDMMISEELNGVNRDLRQPYDPTAPIEDQPGIVRTRIVRHFDSAWELMFENAISRIFLGVHWRFDAAAARDILIPTTTKDVYAVDNNGATVFQNVEDIRYTTRGTREDPEGLFPIGGVPLGIEIADEIFNNGLKPTPPEIQPMPQETPVQKPVGQQPVKGMWEEEQAPVVKEAP test_MD_idx000465 test +coumaroyl-coa N[C@@H](CS)C(=O)O MGQACEKQTDVRASALELIGNTPLVALDRLYTGPGRLLAKCEFMNPGGSIKDRASYHMIQKARLRGELKPGDLVIEATSGNQGCGLAVACSVLGHPLTLTMSKGNTVQRAIHMEALGAKCIRVPQVEGTYGNVTNADLMAAKDKAISMQKETGAFFVKQFLNEDNIEAHYTSTGPEIWHQTAGRVNAFVTAVGTSGTFMGVSKFLKKQNPKIQCYVVEPDGCEPIKGKPITKASNTLQGSSYGVVPDLFKYDVMNDTITVTDEEAEEYMHLIGKKEGLYVGYTSGANVCAAVKLLKSGKLPKNAWVVTILFDTGLKYTPVPESLM test_WT_idx013336 test +ganciclovir CC(=O)OC[C@H](N)C(=O)O MNVYRGVHELIGHTPIVEITRFSLPEGVRLFAKLEFYNPGGSVKDRLGRELIEDALEKGLVTEGGTIIEPTAGNTGIGLALAALQHDLRVIVCVPEKFSIEKQELMKALGATVVHTPTEQGMTGAIAKAKELVNEIPNSYSPSQFANEANPRAYFKTLGPELWSALNGEINIFVAGAGTGGTFMGTASYLKEKNIDIKTVIVEPEGSILNGGKAGSHETRGIGLEFIPPFLKTSYFDEIHTISDRNAFLRVKELAQKEGLLVGSSSGAAFHASLLEAEKAAPGTNIVTIFPDSSERYLSKDIYKGWE test_MD_idx005735 test +ethanol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGRHDYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL test_MD_idx000252 test +penicillin g CN1CC(O)=NC1=N MSKSVFVGELTWKEYEARVAAGDCVLMLPVGALEQHGHHMCMNVDVLLPTAVCKRVAERIGALVMPGLQYGYKSQQKSGGGNHFPGTTSLDGATLTGTVQDIIRELARHGARRLVLMNGHYQNSMFIVEGIDLALRELRYAGIQDFKVVVLSYWDFVKDPAVIQQLYPEGFLGWDIEHGGVFETSLMLALYPDLVDLDRVVDHPPATFPPYDVFPVDPARTPAPGTLSSAKTASREKGELILEVCVQGIADAIREEFPPT test_MD_idx007399 test +aminoethoxyvinylglycine OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MSVQATREDKFSFGLWTVGWQARDAFGDATRTALDPVEAVHKLAEIGAYGITFHDDDLVPFGSDAQTRDGIIAGFKKALDETGLIVPMVTTNLFTHPVFKDGGFTSNDRSVRRYAIRKVLRQMDLGAELGAKTLVLWGGREGAEYDSAKDVSAALDRYREALNLLAQYSEDRGYGLRFAIEPKPNEPRGDILLPTAGHAIAFVQELERPELFGINPETGHEQMSNLNFTQGIAQALWHKKLFHIDLNGQHGPKFDQNLVFGHGDLLNAFSLVDLLENGPDGAPAYDGPRHFDYKPSRTEDYDGVWESAKANIRMYLLLKERAKAFRADPEVQEALAASKVAELKTPTLNPGEGYAELLADRSAFEDYDADAVGAKGFGFVKLNQLAIEHLLGAR test_MD_idx008833 test +nadph CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O MSIQHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDKLGARVGYIELDLNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVKYSPVTEKHLTDGMTVRELCSAAITMGDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDRWEPELNEAIPNDERDTTMPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGASERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEI test_WT_idx003624 test +nadp+ N[C@@H](Cc1ccccc1)C(=O)O MENGNGATTNGHVNGNGMDFCMKTEDPLYWGIAAEAMTGSHLDEVKKMVAEYRKPVVKLGGETLTISQVAAISARDGSGVTVELSEAARAGVKASSDWVMDSMNKGTDSYGVTTGFGATSHRRTKQGGALQKELIRFLNAGIFGNGSDNTLPHSATRAAMLVRINTLLQGYSGIRFEILEAITKFLNQNITPCLPLRGTITASGDLVPLSYIAGLLTGRPNSKAVGPTGVILSPEEAFKLAGVEGGFFELQPKEGLALVNGTAVGSGMASMVLFEANILAVLAEVMSAIFAEVMQGKPEFTDHLTHKLKHHPGQIEAAAIMEHILDGSAYVKAAQKLHEMDPLQKPKQDRYALRTSPQWLGPQIEVIRSSTKMIEREINSVNDNPLIDVSRNKAIHGGNAQGTPIGVSMDNTRLAIAAIGKLMFAQFSELVNDFYNNGLPSNLSGGRNPSLDYGFKGAEIAMASYCSELQFLANPVTNHVQSAEQHNQDVNSLGLISSRKTSEAVEILKLMSTTFLVGLCQAIDLRHLEENLKSTVKNTVSSVAKRVLTMGVNGELHPSRFCEKDLLRVVDREYIFAYIDDPCSATYPLMQKLRQTLVEHALKNGDNERNLSTSIFQKIATFEDELKALLPKEVESARAALESGNPAIPNRIEECRSYPLYKFVRKELGTEYLTGEKVTSPGEEFEKVFIAMSKGEIIDPLLECLESWNGAPLPIC test_MD_idx002221 test +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAAKKVFGSAEASNLVTELRRSFDDGVTRGYEWRVTQLKKLMIICDNHEPEIVAALRDDLGKPELESSVYEVSLLRNSIKLALKQLKNWMAPEKAKTSLTTFPASAEIVSEPLGVVLVISAWNYPFLLSIDPVIGAISAGNAVVLKPSDLAPASSALLTKLLEQYLDPSAVRVVEGAVTETSALLEQKWDKIFYTGSSKIGRVIMAAAAKHLTPVVLELGGKSPVVVDSDTDLKVTVRRIIVGKWGCNNGQACVSPDYILTTKEYAPKLIDAMKLELEKFYGKNPIESKDMSRIVNSNHFDRLSKLLDEKEVSDKIVYGGEKDRENLKIAPTILLDVPLDSLIMSEEIFGPLLPILTLNNLEESFDVIRSRPKPLAAYLFTHNKKLKERFAATVSAGGIVVNDIAVHLALHTLPFGGVGESGMGAYHGKFSFDAFSHKKAVLYRSLFGDSAVRYPPYSRGKLRLLKALVDSNIFDLFKVLLGLA test_MD_idx004026 test +nadph COC(=O)c1ccc(O)cc1 MRPLLGALVGALALSTFVYAQSDFSSNCSSFVEAITLENVTVQSTEFVAAGTNISVYVPESCMSASYQVVSSNLCRATMNVSTSDRSGIRLEAWFPQNYTGRFLSTGNGGIGGCIQYSDLDYAASLGFAAVGANNGHDGMTGEPFLNNPDVITDFAWRSLHTGVIVGKQLVETFYGAPHNKSYYLGCSTGGRQGWKMVQDFPEDFDGVVAGAPAMAFNALLYWSGSFYTVTGTSDDPTFVPVDFWANNIHQAVLDQCDALDGATDGVLENPDLCDFDVTPLICADGNTTDCLTETQAETVRTVLSAIYDGNGTLVYPRLQPGAEVMAGQQQFNGQPFDITQDWYRYVIYNDSTWDPATLTLNDYAVALAQNPAGIETFNGDISAFEAAGGKVLHYHGLMDGLISSDNSKRYYSLVQQTMGKDSSELDDFYRFFPISGMSHCSGGDGAYRIGNMDGGAGTSADDNVLMSMVRWVEEGVAPEVVRGANANVTYWRSHCKWPLTNKYVGPGSYEDESAWQCS test_WT_idx010543 test +n(omega)-(l-arginino)succinate O=C[C@H](O)COP(=O)(O)O MAPRKFFVGGNWKMNGDKKSLGELIHTLNGAKLSADTEVVCGAPSIYLDFARQKLDAKIGVAAQNCYKVPKGAFTGEISPAMIKDIGAAWVILGHSERRHVFGESDELIGQKVAHALAEGLGVIACIGEKLDEREAGITEKVVFEQTKAIADNVKDWSKVVLAYEPPEAIGTGKTATPQQAQEVHEKLRGWLKSHVSDAVAQSTRIIYGGSVTGGNCKELASQHDVDGFLVGGASLKPEFVDIINAKH test_MD_idx008695 test +nadph N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSEPIRVLVTGAAGQIAYSLLYSIGNGSVFGKDQPIILVLLDITPMMGVLDGVLMELQDCALPLLKDVIATDKEEIAFKDLDVAILVGSMPRRDGMERKDLLKANVKIFKCQGAALDKYAKKSVKVIVVGNPANTNCLTASKSAPSIPKENFSCLTRLDHNRAKAQIALKLGVTSDDVKNVIIWGNHSSTQYPDVNHAKVKLQAKEVGVYEAVKDDSWLKGEFITTVQQRGAAVIKARKLSSAMSAAKAICDHVRDIWFGTPEGEFVSMGIISDGNSYGVPDDLLYSFPVTIKDKTWKIVEGLPINDFSREKMDLTAKELAEEKETAFEFLSSA test_WT_idx000937 test +phosphoenolpyruvate N=C(N)NCCC[C@H](N)C(=O)O MRHVQEARAVPAEHEARPAPVTMPANGSPYRLGAALLQSLAQEMNALAEQASALLSMPPESLSLDADAFAQIARRNVPRWHFAMLNDTERNTALMTALERGIPAGATVLDIGSGSGLLAMAAARAGAGRVFTCEMNPLLAEIARNVISAHGMSDVITVIGKPSTALDPVRDLGGPVDVLVSEIVDCGLIGEGLLPSVRHAREHLLKPDGIMLPSAARLHGRLVSSDEVLKLNQVTTAGGFDVSLMNTVATRGHFPVRLDTWPHRFLSEAAPLVEFDLARSALEPGERPLALTATADGEVQALAVWFELDMGSGITLSNPPDNPRSHWMQGWVPLDKPVPVKAGETLALRLGWSDFTLRVSI test_WT_idx008133 test +2,4-hexadien-1-ol Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MQEIIDQFAIDKEKMEIIVSKLLEEMENGLQDKPSTLQMLPTYAPIPTGKEVGTFMGIDVGGTNLRVLLLEIPEPGVRGELKSVECIMPKTSTTVDQFFGFIAQKIKEFVENNNLKEKEIKAGLTFSFAVEQIAIDKGIQQSWSKGWDVKESIGKDIVEIFHNQLAKINVNNIRIVAFINDTVGTFANLAYDDASCGMGLIFGTGTNGCYIEKTSNFAASKLKSVYKEDYMIVNTEWGGLQFPELGLNRFDDMINDVSVNKDQQRYEKMISGIYMGWLARLAIRELIEKKVIFERYADAEVFSNSPDDTQFNDKKKYSSRHTEIVEDTSPELSRVDTILKSLGVNDSTLEERKILKAITEAVVKRAAYLSAAATVALYRKMVPYMKERTTAGIDGTVYEKSVPFKRFYLEAIRLLQPKENFTCQLSKDGSGLGAVIVAAAVACKH test_WT_idx002564 test +cefoxitin C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H]3CCC(=O)[C@@]3(C)CC[C@@]12O MPDQRSESGRFDVEVDVLVAGSGGGVAGAYTAAREGLSVLLVEATDKFGGTTAFSGGGGMWFPCNPVLERAGTDDTLDEALKYFHAVVGDRTPQELQDAYVTGGAGFIAYLEQDHGFEFAVLPWPDYYGSVPGARNDGYRHIVPKPLPDSALGSYQGLVRGPLDTERLGAPAPDTLIGGRALVGRFLAALDKLPNADCWCEAPLTELITESGRVVGAIVERGGERLRVCARRGVLLASGGFEQNADMRGRYGVPGSATDTMGGPGSTGAAHRAAMAVGADVDLMDQAWWSPGLTHPDGRSAFALWFTGGIFVDQDGKRFVNESAPYDRLGRAVIERLESGRLTLPYWMVYDSRAGDVPPVGATNVSMVDPAEYRAAGLWRSAETISGLAEEIGVPADALEATIQRFNEMATAGHDDDFGRGDEAYDRVFTGGASPLVPIDTPPYHAAAFGLSDLGTKGGLRTDTRARVRGRDGEPIPGLYAAGNTMAAVSGTTYPGGGNPIGASMLFSHFAALDMAAEGTTA test_WT_idx007472 test +pyruvate O=C[C@H](O)COP(=O)(O)O MNELPGTSDTPLLDQIHGPKDLKRLSREQLPALTEELRGEIVRVCSRGGLHLASSLGAVDIITALHYVLDSPRDRILFDVGHQAYAHKILTGRRDQMADIKKEGGISGFTKVSESEHDAITVGHASTSLANALGMALARDAQGKDFHVAAVIGDGSLTGGMALAALNTIGDMGRKMLIVLNDNEMSISENVGAMNKFMRGLQVQKWFQEGEGAGKKAVEAVSKPLADFMSRAKNSTRHFFDPASVNPFAAMGVRYVGPVDGHNVQELVWLLERLVDLDGPTILHIVTTKGKGLSYAEADPIYWHGPAKFDPATGEYVPSSAYSWSAAFGEAVTEWAKTDPRTFVVTPAMREGSGLVEFSRVHPHRYLDVGIAEEVAVTTAAGMALQGMRPVVAIYSTFLQRAYDQVLHDVAIEHLNVTFCIDKAGIVGADGATHNGVFDLSFLRSIPGVRIGLPKDAAELRGMLKYAQTHDGPFAIRYPRGNTAQVPAGTWPDLKWGEWERLKGGDDVVILAGGKALDYALKAAEDLPGVGVVNARFVKPLDEEMLREVGGRARALITVEDNTVVGGFGGAVLEALNSMNLHPTVRVLGIPDEFQEHATAESVHARAGIDAPAIRTVLAELGVDVPIEV test_MD_idx004970 test +nad+ CCCC(=O)Oc1ccc([N+](=O)[O-])cc1 MPSGENQFYVDKPSRGENYGAYVADELVEFTRKMFPLSYKKEDTFIAGLSMGGYGALINGLKYHETFSHIGAFSPGLMIDDIASRSELLSVTGWSMDFYGNSFGGIDTIKNSDKDYYYLIDQLLENKKEIPKIYLPIGTDDFLLESVRGFKSFVDKREVPLTYIEDDGGHEWDFWDKYVKNFLEWLPLEEKGNYLNSGNVAEHGFRDADAQKAQAALVAWFEETLKK test_WT_idx010640 test +cu2+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSEVIEIKSPSNLKVIGTVKRMSKDEVRGEIEEAYKGFETISRMPLYKRTAILRKVSEILEREQERLARLLAMEAGKPIKDSRVEVMRASRLFRQAAEEAAIVLEGKNYRVDAYEYPPGNENRIVISTREPIGVVTAILPFNFPINSFAHKVAPAIAVGNSVVVKPSISTPLSAIEMKKILVEAGLPDSAVRIVTGYSNEIGDELITHPLVGLITLTGSTQTGLAIASKAVSLGKRIIMELGGSDPIIVLEDANIDRASSIAVRARYEYAGQNCNAGKRIIVREEIYDKFVKAFKEKVKALKVGDPLDESTDIGPVINQESVEKLNKALEDAQSKGGNVEVLNKGPETGYFFPLSLVTNPSLDMLVLKTEIFGPIAPIVSVKSDEEAINIANSTEYGLQSAIFSNDVNRALKIAKELKFGAIIINDSTRLRWDSLPFGGFKKTGIGREGVRDTMLEMTENKLIAITLL test_WT_idx007101 test +syringaldazine C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@H](O)CC[C@@H]12 MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTNRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY test_MD_idx002701 test +(3-indolyl)-glycerol phosphate NC(CCS)C(=O)O MHGSNKLPGFATRAIHHGYDPQDHGGALVPPVYQTATFTFPTVEYGAACFAGEQAGHFYSRISNPTLNLLEARMASLEGGEAGLALASGMGAITSTLWTLLRPGDEVLLGNTLYGCTFAFLHHGIGEFGVKLRHVDMADLQALEAAMTPATRVIYFESPANPNMHMADIAGVAKIARKHGATVVVDNTYCTPYLQRPLELGADLVVHSATKYLSGHGDITAGIVVGSQALVDRIRLQGLNDMTGAVLSPHDAALLMRGIKTLNLRMDRHCANAQVLAEFLARQPQVELIHYPGLASFPQYTLARQQMSQPGGMIAFELKGGIGAGRRFMNALQLFSRAVSLGDAESLAQHPASMTHSSYTPEERAHYGISEGLVRLSVGLEDIDDLLADVQQALKASA test_MD_idx008507 test +methyl ferulate Cc1ccc(O)c(O)c1 GIASPYAPMGVATPVDGGYILNGRWSFSSGTDHCDWVMIGAAVGDKDGNRLNPPQSLHVLLPRSDYRIDHDSWNVVGLRGTGSKDLIVENAFLPEYRTLRAERVMGGVAWQDAGRDETLYKFPFSCIFPLGITSSLIGIAEGALNCYIESQRERVTVSGTAIKQDPYVLSNLGDAAAEIAASRAALLETVDRFWDLTERGIRGHLRATRDRTPDPGRRGHGGPCAPSNEIFFAGRRAGALQLSNPLQRFWRDAHAGLSHAIHVPGSIFHAATLTQLGEEPQGMNAGR test_WT_idx006568 test +9-cis-retinal O=C[C@@H](O)[C@H](O)CO MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAQVVAVSRTREDLDSLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVATLQPFLEVTKEACDTSFNVNFRAVVQVSQIVARGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTPMGRANWSDPHKAKVMLDRIPLGKFAEVENVVDTILFLLSNRSSMTTGSALPVDGGFLAT test_WT_idx000217 test +datp O=C1O[C@H]([C@@H](O)CO)C(=O)C1=O MALEICVKAAVGAPNILGDCPFCQRVLLSLEEKKIPYNSHLINLGDKPQWFLEISPEGKVPVVKIDDKWVADSDVIVGILEEKNPEPPLATPPEFASVGSKIFPSFVKFLKSKDPNDGTEQALLEELKALDGHLKAHGPFIAGEKITAVDLSLAPKLYHLEVALGHFKNWTIPDNLTHVLNYIKLLFSRESFKKTKAAEEHVIAGWEPKVNA test_WT_idx007976 test +l-malate CC(C)(C)OO MSIEKLKAALPEYAKDIKLNLSSITRSSVLDQEQLWGTLLASAAATRNPQVLADIGAEATDHLSAAARHAALGAAAIMGMNNVFYRGRGFLEGRYDDLRPGLRMNIIANPGIPKANFELWSFAVSAINGCSHCLVAHEHTLRTVGVDREAIFEALKAAAIVSGVAQALATIEALSPS test_WT_idx006479 test +h2o2 OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MYKDLEGKVVVITGSSTGLGKSMAIRFATEKAKVVVNYRSKEDEANSVLEEIKKVGGEAIAVKGDVTVESDVINLVQSAIKEFGKLDVMINNAGLENPVSSHEMSLSDWNKVIDTNLTGAFLGSREAIKYFVENDIKGTVINMSSVHEKIPWPLFVHYAASKGGMKLMTKTLALEYAPKGIRVNNIGPGAINTPINAEKFADPEQRADVESMIPMGYIGEPEEIAAVAAWLASSEASYVTGITLFADGGMTLYPSFQAGRG test_MD_idx003080 test +isocitrate CCCCCCCc1cc(=O)c2ccccc2n1O MTENLQDMFESSYRGEAPEQLAARPPWSIGQPQPEILKLIEQGKVHGDVLDAGCGEAATALYLAERGHTAVGLDAAPTAIQLAKGYAAERGLTNVTFDVADISNFTGYDGRFGTIIDSTLFHSMPVELREGYQQSIVRAAAPGANYIVLVFDKAAFPPDIDGPHPVSEPELREIVSKYWTVDDISPARLYANGDGFQDGGAQRFAEFREESNGWVSMAGWLLQAHRD test_WT_idx002075 test +l-malate O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MHITKPHAAMFSSPGMGHVIPVIELGKRLSANNGFHVTVFVLETDAASAQSKFLNSTGVDIVKLPSPDIYGLVDPDDHVVTKIGVIMRAAVPALRSKIAAMHQKPTALIVDLFGTDALCLAKEFNMLSYVFIPTNARFLGVSIYYPNLDKDIKEEHTVQRNPLAIPGCEPVRFEDTLDAYLVPDEPVYRDFVRHGLAYPKADGILVNTWEEMEPKSLKSLLNPKLLGRVARVPVYPIGPLCRPIQSSETDHPVLDWLNEQPNESVLYISFGSGGCLSAKQLTELAWGLEQSQQRFVWVVRPPVDGSCCSEYVSANGGGTEDNTPEYLPEGFVSRTSDRGFVVPSWAPQAEILSHRAVGGFLTHCGWSSTLESVVGGVPMIAWPLFAEQNMNAALLSDELGIAVRLDDPKEDISRWKIEALVRKVMTEKEGEAMRRKVKKLRDSAEMSLSIDGGGLAHESLCRVTKECQRFLERVVDLSRGA test_WT_idx002248 test +butanal CSC[C@H](N)C(=O)O MAKRIVEPFRIKMVEKIRVPSREEREAALKEAGYNPFLLPSSAVYIDLLTDSGTNAMSDHQWAAMITGDEAYAGSRNYYDLKDKAKELFNYDYIIPAHQGRGAENILFPVLLKYKQKEGKAKNPVFISNFHFDTTAAHVELNGCKAINIVTEKAFDSETYDDWKGDFDIKKLKENIAQHGADNIVAIVSTVTCNSAGGQPVSMSNLKEVYEIAKQHGIFVVMDSARFCENAYFIKARDPKYKNATIKEVIFDMYKYADALTMSAKKDPLLNIGGLVAIRDNEEIFTLARQRCVPMEGFVTYGGLAGRDMAAMVQGLEEGTEEEYLHYRIGQVKYLGDRLREAGIPIQYPTGGHAVFVDCKKLVPQIPGDQFPAQAVINALYLESGVRAVEIGSFLLGRDPATGEQKHADMEFMRLTIARRVYTNDHMDYIADALIGLKEKFATLKGLEFEYEPPVLRHFTARLKPIE test_WT_idx004099 test +nh3 CC(C)C[C@H](N)C(=O)O MKVWLDGRLVDEEEAKVTVLSPSLNYGFGVFEGIRAYWNGENLYVFRLRDHMERLLRSAKIIGLDVPYTAEELSKAVVETVRANGFKEDLYIRPVAYISKPQISLDVRGLQASVAIAAIPFGKYLKVEGVRAAVVSWRRVHTSMMPVMAKATGIYLNSIMAAVEARARGYDEAIMLNAEGKVVEGSGENIFIVRRGVLMTPPLEDGILEGITRETVISIAGDLGIPLLEKSITREELYAADEAFFVGTAAEITPIIEIDGRVLQRGPITQKIAETYRRIVLGKEEKYLPWLTPVY test_WT_idx009380 test +3-methoxybenzyl alcohol O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO MTFGYKLDEDGVTFNLWAPYQRKVKLKILNRGIYEMERDDKGYFTITLDNVRVGDRYKYILDDNSEVPDPASRYQPEGVHGYSEIISPDFEWDDENSVKVKREDLVIYELHIGTFTSEGTFEGVIKKLNYLKELGVTAIEIMPIAQFPGKKDWGYDGVYLYAVQNSYGGPSGFRKLVNEAHKLGLAVILDVVYNHVGPEGNYMVKLGPYFSEKYKTPWGLTFNFDDAGSDEVRKFILENVEYWINEFHVDGFRLDAVHAIIDNSPKHILEDIADVVHKYDKIVIAESDLNDPRVVNPKEKCGYNIDAQWVDDFHHAIHAFLTGERQGYYSDFGSIGDIVKSYKDVFIYDGKYSNFRRKTHGKSVGDLDGCKFVVYIQNHDQVGNRGGGERLIKLVDKESYKIAAALYILSPYIPMIFMGEEYGEENPFYYFSDFSDPKLIQGVREGRRRENGQETDPQSDCTFNDSKLSWKINDDILSFYKSLIKIRKEYGLACNRKLSVENGNYWLTVKGNGCLAVYVFSKSVIEMKYSGTLVLSSNSSFPSQITESKYELDKGFALYKL test_WT_idx011018 test +nad+ Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)nc1O MSTGEAIPRVAVVVFILNGNSILLGRRRSSIGNSTFALPGGHLEFGESFEECAAREVMEETGLKIEKMKLLTVTNNVFKEAPTPSHYVSVSIRAVLVDPSQEPKNMEPEKCEGWDWYDWENLPKPLFWPLEKLFGSGFNPFTHGGGD test_WT_idx003880 test +nadh O=C([O-])CC(=O)C(=O)[O-] MSPSKMNATVGSTSEVEQKIRQELALSDEVTTIRRNAPAAVLYEDGLKENKTVISSSGALIAYSGVKTGRSPKDKRIVEEPTSKDEIWWGPVNKPCSERTWSINRERAADYLRTRDHIYIVDAFAGWDPKYRIKVRVVCARAYHALFMTNMLIRPTEEELAHFGEPDFTVWNAGQFPANLHTQDMSSKSTIEINFKAMEMIILGTEYAGEMKKGIFTVMFYLMPVHHNVLTLHSSANQGIQNGDVTLFFGLSGTGKTTLSADPHRLLIGDDEHCWSDHGVFNIEGGCYAKCINLSAEKEPEIFDAIKFGSVLENVIYDEKSHVVDYDDSSITENTRCAYPIDYIPSAKIPCLADSHPKNIILLTCDASGVLPPVSKLTPEQVMYHFISGYTSKMAGTEQGVTEPEPTFSSCFGQPFLALHPIRYATMLATKMSQHKANAYLINTGWTGSSYVSGGKRCPLKYTRAILDSIHDGSLANETYETLPIFNLQVPTKVNGVPAELLNPAKNWSQGESKYRGAVTNLANLFVQNFKIYQDRATPDVLAAGPQFE test_WT_idx012727 test +nad+ CCC[C@H](N)C(=O)O DDRRSPLEECFQQNDYEEFLEIAKNGLKKTXNPKHVXV test_WT_idx001810 test +nad+ N=C(N)NCCC[C@H](N)C(=O)O MSSKPKPIEIIGAPFSKGQPRGGVEKGPAALRKAGLVEKLKETEYNVRDHGDLAFVDVPNDSPFQIVKNPRSVGKANEQLAAVVAETQKNGTISVVLGGDHSMAIGSISGHARVHPDLCVIWVDAHTEINTPLTTSSGNLHGQPVAFLLKELKGKFPDVPGFSWVTPCISAKDIVYIGLRDVDPGEHYIIKTLGIKYFSMTEVDKLGIGKVMEETFSYLLGRKKRPIHLSFDVDGLDPVFTPATGTPVVGGLSYREGLYITEEIYKTGLLSGLDIMEVNPTLGKTPEEVTRTVNTAVALTLSCFGTKREGNHKPETDYLKPPK test_MD_idx001917 test +hydroxylamine O=C1C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]1O MAHLLLLHGPNLNLLGTREPEIYGRITLPQIDAALAERATAAGHGLSSLQSNAEHVLIERIHATPEDGTAFILINPGAFTHTSVALRDALLAVALPFVEIHLSNPYTREPFRHHSYLADKALGVVCGFGVDSYRIALEGVIARLGSDV test_WT_idx012933 test +apadh CCCCCCC(=O)Oc1ccc2c(C)cc(=O)oc2c1 MIIEILVAALVLFLVFTAFVGYKMVNPPRVVGNWTPKDLSFEYKDVEITTEDNVKLSGWWIDNGSDKTVIPLHGYTSSRWAEHYMRPVIEFLLKEGYNVLAFDFRAHGKSGGKYTTVGDKEILDLKAGVKWLKDNYPEKSKRIGVIGFSMGALVAIRGLSEVKEICCGVADSPPIYLDKTGARGMKYFAKLPEWLYSFVKPFSELFSGGRPINVLNYTNSIKKPLFLIIGRRDTLVKVEEVQEFYERNKHVNPNVELWVTDAPHVRTIQVFPEEWKSRVGEFLKRWMG test_WT_idx010266 test +arachidonate N=C(N)Nc1cccc([N+](=O)[O-])c1 MSSKPKPIEIIGAPFSKGQPRGGVEKGPAALRKAGLVEKLKETEYNVRDHGDLAFVDVPNDSPFQIVKNPRSVGKANEQLAAVVAETQKNGTISVVLGGDHSMAIGSISGHARVHPDLCVIWVDAHTDINTPLTTSSGNLHGQPVAFLLKELKGKFPDVPGFSWVTPCISAKDIVYIGLRDVDPGEHYIIKTLGIKYFSMTEVDKLGIGKVMEETFSYLLGRKKRPIHLSFDVDGLDPVFTPATGTPVVGGLSYREGLYITEEIYKTGLLSGLDIMEVNPTLGKTPEEVTRTVNTAVALTLSCFGTKREGNHKPETDYLKPPK test_WT_idx003813 test +nad+ N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(O)n1 MTKQLTLFDIPSSKPAKSEQNTQQSQQSAPVEEKKVVRREWLEEAQENKIYFLLQVDYDGKKGKAVCKLFDKETQKIYALYDNTGHKPYFLVDLEPDKVGKIPKIVRDPSFDHIETVSKIDPYTWNKFKLTKIVVRDPLAVRRLRNDVPKAYEAHIKYFNNYMYDIGLIPGMPYVVKNGKLESVYLSLDEKDVEEIKKAFADSDEMTRQMAVDWLPIFETEIPKIKRVAIDIEVYTPVKGRIPDSQKAEFPIISIALAGSDGLKKVLVLNRNDVNEGSVKLDGISVERFNTEYELLGRFFDILLEYPIVLTFNGDDFDLPYIYFRALKLGYFPEEIPIDVAGKDEAKYLAGLHIDLYKFFFNKAVRNYAFEGKYNEYNLDAVAKALLGTSKVKVDTLISFLDVEKLIEYNFRDAEITLQLTTFNNDLTMKLIVLFSRISRLGIEELTRTEISTWVKNLYYWEHRKRNWLIPLKEEILAKSSNIRTSALIKGKGYKGAVVIDPPAGIFFNITVLDFASLYPSIIRTWNLSYETVDIQQCKKPYEVKDETGEVLHIVCMDRPGITAVITGLLRDFRVKIYKKKAKNPNNSEEQKLLYDVVQRAMKVFINATYGVFGAETFPLYAPAVAESVTALGRYVITSTVKKAREEGLTVLYGDTDSLFLLNPPKNSLENIIKWVKTTFNLDLEVDKTYKFVAFSGLKKNYFGVYQDGKVDIKGMLVKKRNTPEFVKKVFNEVKELMISINSPNDVKEIKRKIVDVVKGSYEKLKNKGYNLDELAFKVMLSKPLDAYKKNTPQHVKAALQLRPFGVNVLPRDIIYYVKVRSKDGVKPVQLAKVTEIDAEKYLEALRSTFEQILRAFGVSWDEIAATMSIDSFFSYPSKGNS test_WT_idx010161 test +ent-cassa-12,15-diene CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O MKRSFFMLKTKITSSILVGACLLIGCSNGNEQPVSNEPEPEESVETGEAVFKALEEEYAARLGVFALDTGTGQTVSYRSDERFTYASAHKPLAVAVLLQQKSIEELEQLITYSADDLVNYNPITENHVETGMTLRELSDASIRYSDNTAANFIFDEIGGPEGFKEGLRAIGDTVTEPERIEPELNHVEPGEIQDTSTPEALAKSLQEFALGEALPADKQELLIDWLIGNTTGDALIRAGVPEGWEVGDKTGAGSYGTRNDIAILWPPEKEPIILAVLSSKDEKDAEYDDELIAKATEEVINLLAQTE test_WT_idx011823 test +(s)-6-hydroxynicotine O=C[C@H](O)CO MEIISPIITPFDKQGKVNVDALKTHAKNLLEKGIDAIFVNGTTGLGPALSKDEKRQNLNALYDVTHKLIFQVGSLNLNDVMELVKFSNEMDILGVSSHSPYYFPRLPEKFLAKYYEEIARISSHSLYIYNYPAATGYDIPPSILKSLPVKGIKDTNQDLAHSLEYKLNLPGVKVYNGSNTLIYYSLLSLDGVVASFTNFIPEVIVKQRDLIKQGKLDDALRLQELINRLADILRKYGSISAIYVLVNEFQGYDVGYPRPPIFPLTDEEALSLKREIEPLKRKIQELVH test_WT_idx012832 test +l-ornithine CC(O)=N[C@@H](CCCN)C(=O)O MASSSKALIESIGSLDKDSYVSLLSKLIGESKFVQNNPPELIPQEDLIVKHVLDSLRPYSTETGGGPLVINHVAYHSGRGNLIVEYPGSVPGKILSFVGMHMDVVTANPDDWEFDPFSLSIDGDKLRGRGTTDCLGHVALVTELMKKLGQAKPALKSTVVAVFIASEENSSIPGVGVDMLVKDKLLDKLKSGPLYWIDTADKQPCVGTGGMIPWKLQFTGKLFHSGLAHKAINAMELAMEGLKEIQARFYRDFPPHPQEEVYGFATPSTMKPTQWCYPAGGINQIPGECTVSGDVRLTPFYDVKEVITKLQEYVDDINGNIERLETRGPVSKYVLPDENLRGRLTLSFDEASAGVACNLDSPGFHVLCKATEEVVGHVKPYSITGTLPLIRDLQDEGFDVQTSGYGLMATYHAKNEYCLLTDMCQGFDVFIRIISQLEQV test_WT_idx011664 test +acetyl-coa N[C@@H](CCSC[C@H](N)C(=O)O)C(=O)O MAEKQYDFTHVPKRQGNSIKWGVLKEKELPMWIAEMDFKIAPEIMASMEEKLKVAAFGYESVPAEYYKAVADWEEIEHRARPKEDWCVFASGVVPAISAMVRQFTSPGDQILVQEPVYNMFYSVIEGNGRRVISSDLIYENSKYSVNWADLEEKLATPSVRMMVFCNPHNPIGYAWSEEEVKRIAELCAKHQVLLISDEIHGDLVLTDEDITPAFTVDWDAKNWVVSLISPSKTFNLAALHAACAIIPNPDLRARAEESFFLAGIGEPNLLAIPAAIAAYEEGHDWLRELKQVLRDNFAYAREFLAKEVPEVKVLDSNASYLAWVDISALGMNAEDFCKYLREKTGLIISAGNGYRGNGHEFVRINLACPKELVIDGMQRLKQGVLNLNN test_WT_idx013308 test +d-ribulose 1,5-bisphosphate C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MGKKSRVKTQKSGTGATATVSPKEILNLTSELLQKCSSPAPGPGKEWEEYVQIRTLVEKIRKKQKGLSVTFDGKREDYFPDLMKWASENGASVEGFEMVNFKEEGFGLRATRDIKAEELFLWVPRKLLMTVESAKNSVLGPLYSQDRILQAMGNIALAFHLLCERASPNSFWQPYIQTLPSEYDTPLYFEEDEVRYLQSTQAIHDVFSQYKNTARQYAYFYKVIQTHPHANKLPLKDSFTYEDYRWAVSSVMTRQNQIPTEDGSRVTLALIPLWDMCNHTNGLITTGYNLEDDRCECVALQDFRAGEQIYIFYGTRSNAEFVIHSGFFFDNNSHDRVKIKLGVSKSDRLYAMKAEVLARAGIPTSSVFALHFTEPPISAQLLAFLRVFCMTEEELKEHLLGDSAIDRIFTLGNSEFPVSWDNEVKLWTFLEDRASLLLKTYKTTIEEDKSVLKNHDLSVRAKMAIKLRLGEKEILEKAVKSAAVNREYYRQQMEEKAPLPKYEESNLGLLESSVGDSRLPLVLRNLEEEAGVQDALNIREAISKAKATENGLVNGENSIPNGTRSENESLNQESKRAVEDAKGSSSDSTAGVKE test_WT_idx008156 test +cephaloridine Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O MTEHFDARGTRDAQTGRDLHSFIAGLPKAELHVHHVGSASPRIVSELAARHPDSSVPTDPEALADYFTFTDFAHFIKVYLSVVDLIMTPEDVRLLTYEVARELARQQVRYAELTITPFSSTRRGIDERAFMDAIEDARKSAEAEFGTVLRWCFDIPGEAGLESAEETVRLATDDRLRPEGLVSFGLGGPEIGVPRPQFKPYFDRAIAAGLRSVPHAGETTGPETVWDALTDLRAERIGHGTSSAQDPKLLAHLAEHRIPLEVCPTSNIATRAVRTLDEHPVKEFVRAGVVVTINSDDPPMFGTDLNNEYAIAARLLDLDERGLAGLAKNSVEASFLDAAGKARIAAEIDTYTAAWLAP test_MD_idx007505 test +3-buten-2-one N=c1nc(O)n([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)cc1I MSTAGDGERGTVGQEDSAAARPFRFSPEPTLEDIRRLHAEFAAERDWEQFHQPRNLLLALVGEVGELAELFQWKSDTEPGPQAWPPKERAALQEELSDVLIYLVALAARCHVDLPQAVISKMDTNRQRYPVHLSRGSACKYTDLPRGTISENQAVGAGDPASELRDQAST test_WT_idx012331 test +acetaldehyde O=P(O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](O)[C@@H](O)[C@@H]1OP(=O)(O)O MEMILEEKDASDWIYRGEGGANLVLAYAGSSPLFVGKVIRIQKARRNDKAIKNANGVVSVLTSDEQHLWRENNELISSPNKEVLEQRYVKNVIIPLLGPKHVDAGVRVSVSKEFLECVDKKVTKQRPLWRVNAANVDTSHDSALILNDHSLFSQGISSGGDCISVEIKPKCGFLPTSRFIGKENMLKTSVSRFKMHQLLKLEYNEISEESEYDPLDLFSGSKESVLEAIKALYSTPQNNFRVFLNGSLILGGSGESTGRTSPEIGYAFEDALKGFIQSEDGHRTECFLQLVSDAVYGSGVLDRLLEIQKLDKLDIEGAIHSYYDLINQPCPICKEGKPLEAELSLHALPLDESLKIVKEYLIAATAKDCSIMISFQSRNAWDSEPSGDYVSLKPTNQTFDYKVHFIDLSLKPLKRMESYYKLDKKIISFYNRKQKAENTAEQIGNSKPSHS test_WT_idx009568 test +9,10-phenanthrenequinone O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1 PSKAFETLPNIYLVGPMGAGKTTVGRHLAELLGREFLDSDHEIERKTGATIPWIFEKEGEVGFRTRETVVLNELTSRKALVLATGGGAITQAPNREFLKQRGIVVYLYTPVELQLQRTYRDKNRPLLQVENPEQKLRDLLKIRDPLYREVAHYTIETNQGAARDLAQKILQLILSNKLK test_WT_idx009805 test +thermospermine C[C@@H](O)[C@H](N)C(=O)O MIDLRSDTVTRPSRAMLEAMMAAPVGDDVYGDDPTVNALQDYAAELSGKEAAIFLPTGTQANLVALLSHCERGEEYIVGQAAHNYLFEAGGAAVLGSIQPQPIDAAADGTLPLDKVAMKIKPDDIHFARTKLLSLENTHNGKVLPREYLKEAWEFTRERNLALHVDGARIFNAVVAYGCELKEITQYCDSFTICLSKGLGTPVGSLLVGNRDYIKRAIRWRKMTGGGMRQSGILAAAGIYALKNNVARLQEDHDNAAWMAEQLREAGADVMRQDTNMLFVRVGEENAAALGEYMKARNVLINASPIVRLVTHLDVSREQLAEVAAHWRAFLAR test_WT_idx012819 test +fumarate C=Cc1c2[nH]c(c1C)Cc1[nH]c(c(CCC(=O)O)c1C)Cc1[nH]c(c(C)c1CCC(=O)O)Cc1[nH]c(c(C)c1C=C)C2 MHHMPRTTGMNVAVVGGGISGLAVAHHLRSRGTDAVLLDSSARLGGAVGTHALAGYLVEQGPNSFLDREPATRALAAALNLEGRIRAADPAAKRRYVYTRGRLRSVPASPPAFLASDILPLGARLRVAGELFSRRAPEGVDESLAAFGRRHLGHRATQVLLDAVQTGIYAGDVEQLSVAATFPMLVKMEREHRSLILGAIRAQKAQRQAALPAGTAPKLSGALSTFDGGLQVLIDALAASLGDAAHVGARVEGLAREDGGWRLIIEEHGRRAELSVAQVVLAAPAHATAKLLRPLDDALAALVAGIAYAPIAVVHLGFDAGTLPAPDGFGFLVPAEEQRRMLGAIHASTTFPFRAEGGRVLYSCMVGGARQPGLVEQDEDALAALAREELKALAGVTARPSFTRVFRWPLGIPQYNLGHLERVAAIDAALQRLPGLHLIGNAYKGVGLNDCIRNAAQLADALVAGNTSHAP test_MD_idx004271 test +thiosulfate Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C MDIWYGTAAVPKDLDNSAVTIGVFDGVHRGHQKLINATVEKAREVGAKAIMVTFDPHPVSVFLPRRAPLGITTLAERFALAESFGIDGVLVIDFTRELSGTSPEKYVEFLLEDTLHASHVVVGANFTFGENAAGTADSLRQICQSRLTVDVIDLLDDEGVRISSTTVREFLSEGDVARANWALGRHFYVTGPVVRGAGRGGKELGFPTANQYFHDTVALPADGVYAGWLTILPTEAPVSGNMEPEVAYAAAISVGTNPTFGDEQRSVESFVLDRDADLYGHDVKVEFVDHVRAMEKFESVEQLLEVMAKDVQKTRTLLAQDVQAHKMAPETYFLQAES test_MD_idx006440 test +d-glucose 6-phosphate Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1 MFTRRGDQGETDLANRARVGKDSPVVEVQGTIDELNSFIGYALVLSRWDDIRNDLFRIQNDLFVLGEDVSTGGKGRTVTREMIDYLEARVKEMKAEIGKIELFVVPGGSIESASLHMARAVSRRLERRIVAASKLTEINKNVLIYANRLSSILFMHALLSNKRLNIPEKIWSIHRVS test_WT_idx009096 test +n(omega)-(l-arginino)succinate O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@@H]([C@H](O)CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MKGRLHPARRGLRYEKRHRRPILLGGACVLGYLVLGLFVLPHASLSDVTQPTVSMAPVPPSSLSPRSTEHATSGAPSFTLPFTDAPPGTLTSITTAAPLPRPAVDERSNAAHATGEAPTGSTHSISDAPQPTEVPQRGADELHSRYVSELAQLDVLDVFPLRPHERRISFIEFARCLGARLSVSPETGVEVERDDLASDRYAPFLISVTLENTQDLKALICNLTMPYRYIVLAQNGDTPEVTPFFRLLRRMFAFTTRLTVLQFPENIGFAGAVNAGLREALRHPFSEVPFLHIVHNDVRFLFSSLEQAVAGAYKTTARDTDMIEALEKEVATEPNEYTPLIRQPDGLRTPLLPGTPLPQQHDRKPVVVTSALLPDRVRYMAPSRRAELMVGHTSFMFANSRGEYTSVFLSRLAVLAVGFFDENFFPILYDDTDYRWRAHLLGFVEDRNAAMNDQVISFDLDCVNQAMNDVDDDGNAEGRLGGLRKAATGPTLSLKGKALQRDCRKAFYAGVQYTYMQQKWGVESMTELMQAHTRREPFSGEAFGGKLRLPLDAWVVDRNRLTNLRTWLRDVGRRILDVDNYNTDVILQAVSP test_WT_idx008753 test +d-alanine OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MSVQPTPADHFTFGLWTVGWTGADPFGVATRKNLDPVEAVHKLAELGAYGITFHDNDLIPFDATEAEREKILGDFNQALKDTGLKVPMVTTNLFSHPVFKDGGFTSNDRSIRRFALAKVLHNIDLAAEMGAETFVMWGGREGSEYDGSKDLAAALDRMREGVDTAAGYIKDKGYNLRIALEPKPNEPRGDIFLPTVGHGLAFIEQLEHGDIVGLNPETGHEQMAGLNFTHGIAQALWAEKLFHIDLNGQRGIKYDQDLVFGHGDLTSAFFTVDLLENGFPNGGPKYTGPRHFDYKPSRTDGYDGVWDSAKANMSMYLLLKERALAFRADPEVQEAMKTSGVFELGETTLNAGESAADLMNDSASFAGFDAEAAAERNFAFIRLNQLAIEHLLGSR test_WT_idx004407 test +phosphoenolpyruvate CC(=O)C(=O)[O-] MVHVKMKGSKMLFEALLKEGVDTIFGIPGGAIINVYDELCNYEDKINFYLFRHEQGATHAADGYARVTGKPGVVIVTSGPGATNTVTGIATAYMDSIPIVVITGQVPTSFIGTDAFQEVDVTGITMPITKHNHLVTSIEELPYAIKEMFYVATTGRPGPVLLDFPKDIQTAEGEFNYPDTVEIPGYKPTVKGHPKQIKKAVELLKESKRPVVIVGGGANLSGAMDLVNQFIDKFKVPAVSTLMGRGVNPSDEKLYYEGIGMHGTYYGNYAVANADLIIALGVRFSDRILGNPRTFAKNARIVHVDIDPAEIGKNVRVDVPIVGDLKSVLEEFLKYEIETDFSDWIEELQEIKKKYPLTYKRDGKLIKPQYVVEKVNEVFPDDTVVVADVGQNQMWVAQFYKFKHQRSFLCSGGLGTMGYALPAGIGAKIGAPDKEVVVFAGDGGFQMNIQELMTIKRYNLPVKIIVMDNKALGMVRQWQQLFFNCRYSATILSDNPDFAKIAEAVGIKAMRIEKPDQVDEAIEKLAKSKEPMLIHAVVDPAENVLPMVPPGGDVGTPLIEAPYDETFVERVLKVIEESRRGDER test_WT_idx008186 test +nad+ [Mn+2] MLSRLRVVSTTCTLACRHLHIKEKGKPLMLNPRTNKGMAFTLQERQMLGLQGLLPPKIETQDIQALRFHRNLKKMTSPLEKYIYIMGIQERNEKLFYRILQDDIESLMPIVYTPTVGLACSQYGHIFRRPKGLFISISDRGHVRSIVDNWPENHVKAVVVTDGERILGLGDLGVYGMGIPVGKLCLYTACAGIRPDRCLPVCIDVGTDNIALLKDPFYMGLYQKRDRTQQYDDLIDEFMKAITDRYGRNTLIQFEDFGNHNAFRFLRKYREKYCTFNDDIQGTAAVALAGLLAAQKVISKPISEHKILFLGAGEAALGIANLIVMSMVENGLSEQEAQKKIWMFDKYGLLVKGRKAKIDSYQEPFTHSAPESIPDTFEDAVNILKPSTIIGVAGAGRLFTPDVIRAMASINERPVIFALSNPTAQAECTAEEAYTLTEGRCLFASGSPFGPVKLTDGRVFTPGQGNNVYIFPGVALAVILCNTRHISDSVFLEAAKALTSQLTDEELAQGRLYPPLANIQEVSINIAIKVTEYLYANKMAFRYPEPEDKAKYVKERTWRSEYDSLLPDVYEWPESASSPPVITE test_WT_idx000733 test +chavicol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSVARIVFPPLSHVGWGALDQLVPEVKRLGAKHILVITDPMLVKIGLVDQVTSPLRQEGYSVHVYTDVVPEPPLETGEKAVAFARDGKFDLVIGVGGGSALDLAKLAAVLAVHDGSVADYLNLTGTRTLEKKGLPKILIPTTSGTGSEVTNISVLSLETTKDVVTHDYLLADVAIVDPQLTVSVPPRVTAATGIDALTHAVEAYVSVNASPTSDGLAVAAIRLISRSLRKAVANGSDKQARIDMANGSYLAGLAFFNAGVAGVHALAYPLGGQFHIAHGESNAVLLPYVMGYIRQSCTKRMADIFNALGGNSSFLSEVEASYRCVEELERFVADVGIPKTLGGFGIPESALESLTKDAVQQKRLLARSPLPLLEADIRAIYEAAFAGTIVEPHKA test_WT_idx004750 test +pyridine-2-aldehyde O=C(/C=C/c1ccc(O)cc1)c1ccc(O)cc1O MAASITAITVENLEYPAVVTSPVTGKSYFLGGAGERGLTIEGNFIKFTAIGVYLEDIAVASLAAKWKGKSSEELLETLDFYRDIISGPFEKLIRGSKIRELSGPEYSRKVMEACVAHLKSVGTYGDAEAEAMQKFAEAFKPVNFPPGASVFYRQSPDGILGLSFSPDTSIPEKEAALIENKAVSSAVLETMIGEHAVSPDLKRCLAARLPALLNEGAFKIGN test_MD_idx002375 test +nad+ O=C(O)C1=C(/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MVTVFGILNLTEDSFF test_WT_idx012124 test +testosterone Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MVSRKRGGGGGVAMAVAMLLAAASASRPSSSLEGFQPLSKIAVHKATVDLHGSAFVSATPALLGDQGEDTEWVTVKYGWANPSADDWIAVFSPADFISGSCPNPSRYPDEPLLCTAPIKYQFANYSANYVYWGKGSIRFQLINQRYDFSFALFTGGLENPKLVAVSEAISFKNPKAPVYPRLAQGKSYDEMTVTWTSGYDISEAYPFVEWGMVVAGAAAPTRTAAGTLTFNRGSMCGEPARTVGWRDPGFIHTAFLRDLWPNKEYYYKIGHELSDGSIVWGKQYTFRAPPFPGQNSLQRIIVFGDMGKAERDGSNEFANYQPGSLNTTDRLVEDLDNYDIVFHIGDLPYANGYISQWDQFTAQVAPITAKKPYMIASGNHERDWPNTGGFFDVKDSGGECGVPAETMYYYPAENRANFWYKVDYGMFRFCIADSEHDWREGTDQYKFIEQCLSTVDRKHQPWLIFAAHRVLGYSSNWWYADQGSFEEPEGRESLQRLWQRHRVDVAFFGHVHNYERTCPMYQSQCVSGERRRYSGTMNGTIFVVAGGGGSHLSDYTSAIPKWSVFRDRDFGFVKLTAFNHSSLLFEYKKSSDGKVYDSFTVERDYRDVLSCVHDSCLPTTLAS test_WT_idx012461 test +h2o2 O=P(O)(O)OC[C@H]1O[C@@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O MDERDALRISREIAGEVRKAIASMPLRERVKDVGMGKDGTPTKAADRVAEDAALEILRKERVTVVTEESGVLGEGDVFVALDPLDGTFNATRGIPVYSVSLCFSYSDKLKDAFFGYVYNLATGDEYYADSSGAYRNGERIEVSDAEELYCNAIIYYPDRKFPFKRMRIFGSAATELCFFADGSFDCFLDIRPGKMLRIYDAAAGVFIAEKAGGKVTELDGESLGNKKFDMQERLNIVAANEKLHPKLLELIK test_WT_idx003057 test +nad+ CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEATKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAVEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY test_WT_idx000321 test +2,3-dihydroxybiphenyl O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)cc1 MPRKIILDCDPGIDDAVAILLAYGNPEIELLAITTVVGNQTLEKVTRNAQLVADVAGIVGVPIAAGCCKPLVRKVRTAPQIHGETGLGTVSYPSEFKTKLDKRHAVHLIIELIMSHEPKSITLVPTGGLTNIAMAARLEPRIVERVKEVVLMGGSCCIGNASPVAEFNIFVDPEAAHIVFNESWDVTMVGLDLTSQALATPEVLQRVKEVRTKPADFILKILEFYTKVYETQRNTYAKVHDPCAVAYVIDPTVMTTNRVPVNIELNGELTAGMTVTDFRYPRPEQCHTQVASKLDFSKYWDLVIDALQRIGDP test_WT_idx011426 test +glucose Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MAILTEDELRKAYLHTDLKTTKKLDIKKGTIITPSAKSFLSEKKIDLHYNDEIAETKVVVEPVKTETTRAKFQTIYGGALDEKPEHMTHLRGNLLVFKDHPQIAFRGKLNTLEAEILETQCSVAAEFKDLAEDLQEILTFVRNIVRAEVLNEQIESVNLLGMDEKELRERSHNPKKYYQMTHFMPDYTMGNAVIRLNKIRTMVRETELAAFLAFKEADYSIKRPDIIQALNRLSSLFWILMFRVRTNEYKK test_MD_idx005592 test +nadph N[C@@H](CS)C(=O)O MAKKDQEFVKDITNMDEDFPQWYTDVITKTDLVDYSPVKGFMVIKPYGYAIWENIQAFLDRRFKETGHQNCYFPLLIPESLLNKEKEHVEGFAPEVAWVTHGGSEKLAERLCVRPTSETIICSMYSKWLTSYRELPYLYNQWCSVVRWEKSTRPFLRTSEFLWQEGHTLHETAEEAQAETLQMLAIYKEMAEDLLAIPVVDGRKSDRERFAGAAATYTIEALMHDGKALQSGTSHNLAQHFTKAFDITFQGRTGELEYPHHTSWGASTRLIGGIIMVHGDNRGLVLPPRVAPTQVVIIPIAQNKEGVLDKAYEIKKELEAKGIRVTLDDDTNYSPGWKFNQYEMKGVPLRLEIGPRDIENNVAMIARRDTLSKDSYSLDNIGDTVKNLLDTVHTDMLERARAHRDSKTFTFKDYEEFKRKMIETPGFAKGMWCGEEECEAKIKEDTGVTIRCIPFVQENLGETCQFCGKPAKHMVYLAKAY test_WT_idx004521 test +guanine CC1(C)C2CC[C@]1(C)C(=O)C2=O MDPKHQRAALNDGHSIPVLGLGTYAPDAVPKSEAGEATKIAIDVGYRHIDSSHAYQNEEEVGLAIRSKITDGTVKREDIFYTSKLWCTFFRPELVRTGLEQSLKKLQLDYVDLYLMHYPAAMKPGKELYPKDEQGKIMHDTVDICATWEAMEKCKDAGLAKSIGVSNFNHRQLEMILSKPGLKYKPVCNQVECHLYLNQSKLLDFCKSKDIVLVAYGALGSSRDPKWVDQSYPVLLEDPVICALAKKHKRSPALIALRYQLQRGVVVLAKSFIEKEIKENIQVFEFQLSSEDMKALDGLNKNLRYYPADL test_WT_idx005253 test +kaempferol CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O MFKTTLCTLLITASCSTFAAPQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWGYADIAKKQPVTQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNGITLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANSSIGLFGALAVKPSGLSFEQAMKTRVFQPLKLNHTWINVPSAEEKNYAWGYREGKAVHVSPRALDAEAYGVKSTIEDMARWVQSNLKPLDINEKTLQQGIQLAQSRYWQTGDMYQGLGWEMLDWPVNPDIIINNKIALAARPVKPITPPTPAVRASWVHKTGATGGFGSYVAFIPEKELGIVMLANKNYPNPARVAAAWQILNALQ test_WT_idx011844 test +thiamine diphosphate N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MRVALLGGTGNLGKGLALRLATLGHEIVVGSRREEKAEAKAAEYRRIAGDASITGMKNEDAAEACDIAVLTIPWEHAIDTARDLKNILREKIVVSPLVPVSRGAKGFTYSSERSAAEIVAEVLESEKVVSALHTAPAARFANLDEKFDWDVPVCGDDDESKKVVMSLISEIDGLRPLDAGPLSNSRLVESLTPLILNIMRFNGMGELGIKFL test_MD_idx004697 test +nad+ CCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MAARLLLRSLRVLSARSATLPPPSARCSHSGAEARLETPSAKKLTDIGIRRIFSSEHDIFRESVRKFFQEEVIPYHEEWEKAGEVSRELWEKAGKQGLLGINIAEKHGGIGGDLLSTAVTWEEQAYSNCTGPGFSLHSDIVMPYIANYGTKEQIEQFIPQMTAGKCIGAIAMTEPGAGSDLQGVRTNAKRSGSDWILNGSKVFITNGWLSDLVIVVAVTNREARSPAHGISLFLVENGMKGFIKGKKLHKMGMKAQDTAELFFEDVRLPASALLGEENKGFYYLMQELPQERLLIADLAISACEFMFEETRNYVRQRKAFGKTVAHIQTVQHKLAELKTNICVTRAFVDSCLQLHETKRLDSASASMAKYWASELQNTVAYQCVQLHGGWGYMWEYPIAKAYVDARVQPIYGGTNEIMKELIARQIVSDS test_WT_idx001713 test +nadp+ O=C1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccccc2N1O MALLVGGTLNPTTHLSLRSRAGRNSENVWLRSAASSQTSKGRFCNLTVRAGTPSKPSEPIGPVFTKLKPWQIPKRDWFSKDFLFGASTSAYQIEGAWNEDGKGPSTWDHFCHTYPERISDGTNGDVAANSYHMYEEDVKALKDMGMKVYRFSISWSRILPNGTGKPNQKGIDYYNNLINSLIRHGIVPYVTIWHWDTPQALEDKYGGFLDKQIVNDYKYFAELCFQSFGDRVKNWFTFNEPHTYCCFSYGEGIHAPGRCSPGLDCAVPEGDSLREPYTAGHHILLAHAEAVELFKAHYNKHGDSKIGMAFDVMGYEPYQDSFLDDQARERSIDYNMGWFLEPVVRGDYPFSMRSLIGDRLPMFTKEEQEKLGSLCDIMGLNYYTSRFSKHVDISSDYTPTLNTDDAYASSETTGSDGNEIGPITGTYWIYMYPKGLTDLLLIMKEKYGNPPIFITENGIADVESDPEMPDPLDDWKRLDYLQRHISAVKDAIDQGADVRGHFTWGLIDNFEWGSGYSSRFGLVYIDKEDGNKRKLKKSAKWFAKFNSVPKTLLKTTNNNATVTASVSV test_MD_idx001777 test +nadp+ N[C@@H](CC(=O)O)C(=O)O MPMDFQPTSSHSNWVVQKFGGTSVGKFPVQIVDDIVKHYSKPDGPNNNVAVVCSARSSYTKAEGTTSRLLKCCDLASQESEFQDIIEVIRQDHIDNADRFILNPALQAKLVDDTNKELELVKKYLNASKVLGEVSSRTVDLVMSCGEKLSCLFMTALCNDRGCKAKYVDLSHIVPSDFSASALDNSFYTFLVQALKEKLAPFVSAKERIVPVFTGFFGLVPTGLLNGVGRGYTDLCAALIAVAVNADELQVWKAVDGIFTADPRKVPEARLLDSVTPEEASELTYYGSEVIHPFTMEQVIRAKIPIRIKNVQNPLGNGTIIYPDNVAKKGESTPPHPPENLSSSFYEKRKRGATAITTKNDIFVINIHSNKKTLSHGFLAQIFTILDKYKLVVDLISTSEVHVSMALPIPDADSLKSLRQAEEKLRILGSVDITKKLSIVSLVGKHMKQYIGIAGTMFTTLAEEGINIEMISQGANEINISCVINESDSIKALQCIHAKLLSERTNTSNQFEHAIDERLEQLKRLGI test_MD_idx001491 test +nad+ Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSQTHKHAIPANIADRCLINPEQYETKYKQSINDPDTFWGEQGKILDWITPYQKVKNTSFAPGNVSIKWYEDGTLNLAANCLDRHLQENGDRTAIIWEGDDTSQSKHISYRELHRDVCRFANTLLDLGIKKGDVVAIYMPMVPEAAVAMLACARIGAVHSVIFGGFSPEAVAGRIIDSSSRLVITADEGVRAGRSIPLKKNVDDALKNPNVTSVEHVIVLKRTGSDIDWQEGRDLWWRDLIEKASPEHQPEAMNAEDPLFILYTSGSTGKPKGVLHTTGGYLVYAATTFKYVFDYHPGDIYWCTADVGWVTGHSYLLYGPLACGATTLMFEGVPNWPTPARMCQVVDKHQVNILYTAPTAIRALMAEGDKAIEGTDRSSLRILGSVGEPINPEAWEWYWKKIGKEKCPVVDTWWQTETGGFMITPLPGAIELKAGSATRPFFGVQPALVDNEGHPQEGATEGNLVITDSWPGQARTLFGDHERFEQTYFSTFKNMYFSGDGARRDEDGYYWITGRVDDVLNVSGHRLGTAEIESALVAHPKIAEAAVVGIPHAIKGQAIYAYVTLNHGEEPSPELYAEVRNWVEKEIGPLATPDVLHWTDSLPKTRSGKIMRRILRKIAAGDTSNLGDTSTLADPGVVEKLLEEKQAIAMPS test_MD_idx002446 test +nadph C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 MNSKQQTVRLSDGHFIPVLGFGTYAPREVPKSKALEATKIAIDAGFRHIDSAAVYQNEKEVGLAIRSKIADGTVKREDIFYTSKVWCTFNHPERVQVCLEQSLKQLQLEYVDLYLIHFPMALKPEEDLKAKDENEKLLFDVVDICDTWKAMEKCKDAGLAKSIGVSNFNRRQLEKILNKPGLKHRPVCNQVECHPYLNQRKLLDFCKSKDIVLVAYSALGSHRETRCVDKSLPVLLADPVLCAIAKKYNWTPALIALRYQLERGVVVLAKSFTEKRIKENMQVFEFQLTSEDMKVLDGLNKNIRYMSGSRFQGHPDFPFLDEY test_WT_idx000888 test +menadione N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21 MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAR test_MD_idx000970 test +nicotinate NCC(O)c1ccccc1 MSGADRSPNAGAAPDSAPGQAAVASAYQRFEPRAYLRNNYAPPRGDLCNPNGVGPWKLRCLAQTFATGEVSGRTLIDIGSGPTVYQLLSACSHFEDITMTDFLEVNRQELGRWLQEEPGAFNWSMYSQHACLIEGKGECWQDKERQLRARVKRVLPIDVHQPQPLGAGSPAPLPADALVSAFCLEAVSPDLASFQRALDHITTLLRPGGHLLLIGALEESWYLAGEARLTVVPVSEEEVREALVRSGYKVRDLRTYIMPAHLQTGVADVKGVFFAWAQKVGL test_MD_idx004879 test +caffeoyl-coa CCN1CCN(C(O)=N[C@@H](C(O)=N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O MRFIHALLLAGIAHSAYASEKLTFKTDLEKLEREKAAQIGVAIVDPQGEIVAGHRMAQRFAMCSTFKFPLAALVFERIDSGTERGDRKLSYGPDMIVEWSPATERFLASGHMTVLEAAQAAVQLSDNGATNLLLREIGGPAAMTQYFRKIGDSVSRLDRKEPEMSDNTPGDLRDTTTPIAMARTVAKVLYGGALTSTSTHTIERWLIGNQTGDATLRAGFPKDWVVGEKTGTCANGGRNDIGFFKAQERDYAVAVYTTAPKLSAVERDELVASVGQVITQLILSTDK test_WT_idx012147 test +atp O=C(O)CC(=O)C(=O)O MARIPYKVAVIGTGRVGATFAYTMAVVPGIARMTLVDVVPGLAKGVMEDIKHAAAVFRRSITVEAFEDVSKVENADAIVITAGKPRKADMSRRDLANVNAQIIRDIGDKLRDRNPGALYVVVTNPVDVMTMVLDDVIGSKGTVIGTGTSLDTFRFRAAVSELLNVPIVAVDGYVVGEHGEEAFVAWSTVTIKGIHIDQYIKERNINISREQIEKYVKDVAASIIASQGATIWGPAATFQEIVVSHLANESKIIPISLPQNIEGVGRVAVSVPTIISGRLKPLVQLLNEEEQERLKRAAKAIRNVYESILT test_WT_idx005650 test +succinyl-ala-ala-pro-phe-p-nitroanilide O=c1nc(O)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O MEKRKIILDCDPGHDDAIAIMMAAKHPAIDLLGITIVAGNQTLDKTLINGLNVCQKLEINVPVYAGMPQPIMRQQIVADNIHGETGLDGPVFEPLTRQAESTHAVKYIIDTLMASDGDITLVPVGPLSNIAVAMRMQPAILPKIREIVLMGGAYGTGNFTPSAEFNIFADPEAARVVFTSGVPLVMMGLDLTNQTVCTPDVIARMERAGGPAGELFSDIMNFTLKTFFENYGLAGGPVHDATCIGYLINPDGIKTQEMYVEVDVNSGPCYGRTVCDELGVLGKPANTKVGITIDTDWFWGLVEECVRGYIKTH test_MD_idx007167 test +l-kynurenine CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O MMQRRHFLQKTLLALPIIFSGNLLTGCKTNLSDDYLPDDKITNNPNLLQNKLKEILPIWENKFNAKIGMTIIADNGELSSHRGNEYFPVNSTIKAFIASHILLLVDKEKLDLNEKIIIKESDLIEYSPVCKKYFDENKPISISELCEATITLSDNGSANILLDKIGGLTAFNQFLKEIGADMVLANNEPLLNRSHYGETSDTAKPIPYTKSLKALIVGNILSNQSKEQLITWLINDKVADNLLRKYLPKNWRIGDKTGTGSESKNIIAVIWNENNKPYFISLFITQPHDGKSLGFKNQKDEIMAQIGKEIYPFL test_WT_idx003555 test +4-methylcatechol C[C@H](N)C(=O)Nc1ccc([N+](=O)[O-])cc1 MRPNRFSLRRSPTAVAAVALAAVLAAGAPAAQAAGAAAPTAAAAAAPDIPLANVKAHLTQLSTIAANNGGNRAHGRPGYKASVDYVKAKLDAAGYTTTLQQFTSGGATGYNLIADWPGGDPNKVLMAGAHLDSVSSGAGINDNGSGSAAVLETALAVSRAGYQPDKHLRFAWWGAEELGLIGSKYYVNNLPSADRSKLAGYLNFDMIGSPNPGYFVYDDDPVIEKTFKDYFAGLNVPTEIETEGDGRSDHAPFKNVGVPVGGLFTGAGYTKSAAQAQKWGGTAGQAFDRCYHSSCDSLSNINDTALDRNSDAAAHAIWTLSSGTGEPPTGEGVFSNTTDVAIPDAGAAVTSSVAVTGRTGNAPAALQVGVDIKHTYRGDLVVDLLAPDGTAYRLKNSSSGDSADNVIATYTVNASSEVANGSWKLRVQDIARQDTGYIDSWKLTF test_WT_idx011463 test +aztreonam NCCCC[C@H](N)C(=O)O MKNFRLSEKEVKTLAKRIPTPFLVASLDKVEENYQFMRRHLPRAGVFYAMKANDTPEILSLLAGLGSHFDVASAGEMEILHELGVDGSQMIYANPVKDARGLKAAADYNVRRFTFDDPSEIDKMAKAVPGADVLVRIAVRNNKALVDLNTKFGAPVEEALDLLKAAQDAGLHAMGICFHVGSQSLSTAAYEEALLVARRLFDEAEEMGMHLTDLDIGGGFPVPDAKGLNVDLAAMMEAINKQIDRLFPDTAVWTEPGRYMCGTAVNLVTSVIGTKTRGEQPWYILDEGIYGCFSGIMYDHWTYPLHCFGKGNKKPSTFGGPSCDGIDVLYRDFMAPELKIGDKVLVTEMGSYTSVSATRFNGFYLAPTIIFEDQPEYAARLTEDDDVKKKAAV test_MD_idx007807 test +phosphate Nc1c(S(=O)(=O)[O-])cc(Nc2cccc(S(=O)(=O)CCOS(=O)(=O)[O-])c2)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+] MAPSQRPLSRRGLLAGGAIAAAAGALAACSEERAAGARPSATQTTGTATEPFHGPHQAGIATPPQAHAVFLGLDLRKGTGRKELGRLMRLLTDDARRLTQGRPALADPEPDLAPLPSRLTFTFGFGPGLFKAAGLEKQRPEGLRPLPPFKVDRLEDRWSGGDLLVQICCDDPITLAHALRMTVKDARAFTRVRWVQRGFRRSPGVQSSGATQRNLMGQLDGTVNPVPGTADFDQAVWVQDGPEWLRGGTTLVLRRIRMELEKWDEADPAGKEFAVGRRLTSGAPLTGRHEHDEPDFDAVDSAGFPVIAENAHIRLAHVDSPRLRMLRRPYNYDEGLTADGRSDAGLLFAAYQADIDRQFIPVQRRLDEGGDLLNLWTTPIGSAVFAIPPGCDENGWIGQGLLG test_WT_idx006435 test +4-hydroxy-2-oxopentanoate CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MDAESIEWKLTANLRNGPTFFQPLADSIEPLQFKLIGSDTVATAFPVFDTKYIPDSLINYLFKLFNLEIESGKTYPQLHSLTKQGFLNYWFHSFAVVVLQTDEKFIQDNQDWNSVLLGTFYIKPNYAPRCSHNCNAGFLVNGAHRGQKVGYRLAQVYLNWAPLLGYKYSIFNLVFVTNQASWKIWDKLNFQRIGLVPHAGILNGFSEPVDAIIYGKDLTKIEPEFLSME test_WT_idx008331 test +l-tryptophan OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O MNKHLLAKIALLSAVQLVTLSAFADVPLTPSQFAKAKSENFDKKVILSNLNKPHALLWGPDNQIWLTERATGKILRVNPESGSVKTVFQVPEIVNDADGQNGLLGFAFHPDFKNNPYIYISGTFKNPKSTDKELPNQTIIRRYTYNKSTDTLEKPVDLLAGLPSSKDHQSGRLVIGPDQKIYYTIGDQGRNQLAYLFLPNQAQHTPTQQELNGKDYHTYMGKVLRLNLDGSIPKDNPSFNGVVSHIYTLGHRNPQGLAFTPNGKLLQSEQGPNSDDEINLIVKGGNYGWPNVAGYKDDSGYAYANYSAAANKSIKDLAQNGVKVAAGVPVTKESEWTGKNFVPPLKTLYTVQDTYNYNDPTCGEMTYICWPTVAPSSAYVYKGGKKAITGWENTLLVPSLKRGVIFRIKLDPTYSTTYDDAVPMFKSNNRYRDVIASPDGNVLYVLTDTAGTVQKDDGSVTNTLENPGSLIKFTYKAK test_MD_idx003432 test +l-phenylalanine CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C MLLLGLLLLLPLLAGARLLWNWWKLRSLHLPPLAPGFLHLLQPDLPIYLLGLTQKFGPIYRLHLGLQDVVVLNSKRTIEEAMVKKWADFAGRPEPLTYKLVSRNYPDRSLGDYSLLWKAHKKLTRSALLLGIRDSMEPVVEQLTQEFCERMRAQPGTPVAIEEEFSLLTCSIICYLTFGDKIKDDNLMPAYYKCIQEVLKTWSHWSIQIVDVIPFLRFFPNPGLRRLKQAIEKRDHIVEMQLRQHKESLVAGQWRDMMDYMLQGVAQPSMEEGSGQLLEGHVHMAAVDLLIGGTETTANTLSWAVVFLLHHPEIQQRLQEELDHELGPGASSSRVPYKDRARLPLLNATIAEVLRLRPVVPLALPHRTTRPSSISGYDIPEGTVIIPNLQGAHLDETVWERPHEFWPDRFLEPGKNSRALAFGCGARVCLGEPLARLELFVVLTRLLQAFTLLPSGDALPSLQPLPHCSVILKMQPFQVRLQPRGMGAHSPGQSQ test_MD_idx003742 test +succinate N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1 MVRESIPKEGENIKIQSYKHDGKIHRVWSETTILKGTDHVVIGGNDHTLVTESDGRTWITREPAIVYFHSEYWFNVICMFREDGIYYYCNLSSPFVCDEEALKYIDYDLDIKVYPNGKYHLLDEDEYEQHMNQMNYPHDIDIILRRNVDILQQWIEQKKGPFAPDFIKVWKERYKKIRQY test_WT_idx012417 test +diphospho-myo-inositol pentakisphosphate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](O)[C@H]1O MAMAMADAHLRSSTSCVPSHCPALVPALATLTSLRKCAFHKPSFPSLVFQSYCLGWASGRGKTAASAVPVTTSGSSIDIKKCNEQARDARLQHLEAQALETLQKTVENFEKPAFPCALIAGDVVILDLLHRIGAFSDNKVKIIFIDTFHLFPETYKFLSEVEERYGFKAHVFHAADVNNKEAYDAKFGSDLFITDIEEYDRICKVEPFSRALKTLEVDAMINGRRRDHGAERAHLEVFEEGKMVKVQPLAYWEFRDCWDYLTKYSLPYHPLHDQGFPSIGDVQSTIPVPREKWFEYAGERSGRFQGLTNPDGSAKTECGIHVGGRT test_WT_idx007966 test +udp-alpha-d-glucose O=P([O-])([O-])[O-] MQFEPLFNPKSVAVIGASDRKESVGYAVMNNMIKGGYKGNLYPVGRKPELFGKKCYAKIGQIEEKVDLAVIAIPAKFVPGVCIECGEAGVKGLIIITAGFAEAGEEGKKMCIEIQATCQKYNMRMIGPNCLGIINPRDGVNASFASVMPEAGGVAFISQSGALCTAILDWAANQHVGFSYFVSIGSSIDTDYADLFEFFAKDPKVTSILMYIESIKDAKKFVLRAREFAADKPIILLKAGKSSEGAAAAMSHTGSLAGNDAVYDAVFDRCGCIRVDSICDLWDCAHVLATQNIPQNNRLCIITNAGGPGVISTDRLVSVHGHLAKLSESTMNELNAFLSPFWSHSNPVDVLGDATAGVYQKTLDIVIKDPQIDGVVVVLTPQAMTDPVAVAKSLVEHGPYQKPVLASWMGQSEVEAGVKILEEGKIPNFETPERAVTAFGYIMRHPDIAAKLKEIPKYLDVQVDYEGAKKLIADVVADGRTTFTEYEGKMMFSKYGIPIKGMAKASTEDEAVAEAMKIGTPVVMKILSPDIMHKTDVGGVKVKLTTEEEIRKAYRDIMTSVKEKKPEARIHGVLLEKMVGFKYECIIGCKKDPLFGPVIVFGMGGVTVELYKDTNIALPPIGLQEADRLIDGTKISKLLRGYRGMPACDVEGLKKILVQFSKMIMDFPEISEVDINPLAVSYEEFLVLDAKIVLDKNMIGKEVPKYSHLVIQP test_WT_idx013914 test +d-glucose 6-phosphate CC(C)=CCOP(=O)(O)OP(=O)(O)O MLPPSDSKDPRPWQILSQALGFPNYDQELWWQNTAETLNRVLEQCDYSVHLQYKYLAFYHKYILPSLGPFRRPGVEPEYISGLSHGGHPLEISVKIDKSKTICRLGLQAIGPLAGTARDPLNSFGDRELLKNLATLLPHVDLRLFDHFNAQVGLDRAQCAVATTKLIKESHNIVCTSLDLKDGEVIPKVYFSTIPKGLVTETPLFDLTFAAIEQMEVYHKDAPLRTALSSLKDFLRPRVPTDASITPPLTGLIGVDCIDPMLSRLKVYLATFRMDLSLIRDYWTLGGLLTDAGTMKGLEMVETLAKTLKLGDEACETLDAERLPFGINYAMKPGTAELAPPQIYFPLLGINDGFIADALVEFFQYMGWEDQANRYKDELKAKFPNVDISQTKNVHRWLGVAYSETKGPSMNIYYDVVAGNVARV test_WT_idx009073 test +(r)-s-lactoylglutathione N=C(N)NCCC[C@H](N)C(=O)O MNKNNRHPADGKKPITIFGPDFPFAFDDWLEHPAGLGSIPAARHGEEVAIVGAGIAGLVAAYELMKLGLKPVVYEASKMGGRLRSQAFNGTDGIIAELGGMRFPVSSTAFYHYVDKLGLETKPFPNPLTPASRSTVIDLEGQTYYAEKAADLPALFQEVTDAWADALESGARFGDIQQAIRDRDVPRLKELWNTLVPLWDDRTFYDFVATSKAFAKLSFQHREVFGQVGFGTGGWDSDFPNSMLEIFRVVMTNCDDHQHLVVGGVEQVPQGIWRHVPERCAHWPEGTSLSSLHGGAPRTGVKRIARASDGRLAVTDNWGDCRHYAAVLTTCQSWLLTTQIDCEESLFSQKMWMALDRTRYMQSSKTFVMVDRPFWKDKDPETGRDLMSMTLTDRLTRGTYLFDNGDDKPGVICLSYAWMSDALKMLPHPVEKRVQLALDALKKIYPKTDIAGHIIGDPITISWEADPHFLGAFKGALPGHYRYNQRMYAHFMQAQMPVEQRGIFIAGDDVSWTPAWVEGAVQTSLNAVWGIMNHFGGKTHADNPGPGDVFDEIGQIALAD test_WT_idx006652 test +nadh C[C@](O)(CO)[C@H](O)COP(=O)(O)O MATTHLDVCAVVPAAGFGRRMQTECPSQYLSIGNQTILEHSVHALLAHPRVKRVVIAISPGDSRFAQLPLANHPQITVVDGGDERADSVLAGLKAAGDAQWVLVHDAARPCLHQDDLARLLALSETSRTGGILAAPVRDTMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGATITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT test_MD_idx001632 test +nadph N=c1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2[nH]1 MATPPKRGRLEGRVKKIAVEGNIAAGKSTFVNILKQADEGWEVVPEPVARWCNVQQNSEEDCEELTTSQKSGGNVLQMMYEKPERWSFTFQMYACLSRIRAQLKSIDGKLREAENPVVFFERSVYSDRYIFAANLYESDCMNETEWTIYQDWHDWMNKQFGQSLALDGIIYLRATPEKCLNRIYLRGRDEEQEIPIEYLEKLHYKHESWLQHKTLRTDFEYLQEIPILTLDVNEDFKGKKDRYDHMTEKVKEFLSTL test_WT_idx009817 test +benzyl d-glucuronate Oc1cccc(-c2ccccc2)c1O MKKGVMRPGHIQLRVLNLESALAHYRDLLGLIEVDRDDFGRAYLKAWTEVDKFSLVLREADEPGMDFMGFKVVDEDALRQLERDLTAYGCAVEQLPAGELNSCGRRVRFQAPSGHHFELYADKEYTGKWGVNEVNPEAWPRDLKGMAAVRFDHALMYGDELPATYDLFTKVLGFYLAEQVLDENGTRVAQFLSLSTKAHDVAFIHHPEKGRLHHVSFHLETWEDLLRAADLISMTDTSIDIGPTRHGLTHGKTIYFFDPSGNRNEVFCGGDYNYPDHKPVTWTTDQLGKAIFYHDRILNERFMTVLT test_WT_idx006531 test +acryloyl-coa C=CC1=C(C)C(/C=c2\[nH]/c(=C\c3[nH]c(/C=C4\N=C(O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)=NC1=O MSENFAVATPVRVGIVGTGYAAQRRAEVFRGDRRSQLVSFWGNSEANTAKFADTFGVRPQQSWQALINDPEIDLVLIATINQLHGAIAEAALQAGKHVVLEYPLALTYAMGKKLQQLAREKGKLLHVEHIELLGGVHQAIRQNLGKIGEVFYARYSTIMGQNPAPQRWAYHHQQFGFPLVAALSRISRFTDLFGTVQQVDAQCRFWDQPNPEYFRACLATAYLQFNNGLKAEVIYGKGEVFHQNERIFTLHGDRGTLIFVGETGRLIQGQTETEITVGSRRGLFRQDTEAVLDYLTTGKPLYVDLEASLYALEVADLCAQACGYKVEN test_MD_idx004174 test +nadph C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MTGKKRSASSSRWLQEHFSDKYVQQAQKKGLRSRAWFKLDEIQQSDKLFKPGMTVVDLGAAPGGWSQYVVTQIGGKGRIIACALLPMDPIVGVDFLQGDFRDELVMKALLERVGDSKVQVVMSDMAPNMSGTPAVDIPRAMYLVELALEMCRDVLAPGGSFVVKVFQGEGFDEYLREIRSLFTKVKVRKPDSSRARSREVYIVATGRKP test_MD_idx000912 test +5-phospho-alpha-d-ribose 1-diphosphate O=C([O-])C[C@H](O)C(=O)[O-] MSILIDKNTKVICQGFTGSQGTFHSEQAIAYGTKMVGGVTPGKGGTTHLGLPVFNTVREAVAATGATASVIYVPAPFCKDSILEAIDAGIKLIITITEGIPTLDMLTVKVKLDEAGVRMIGPNCPGVITPGECKIGIQPGHIHKPGKVGIVSRSGTLTYEAVKQTTDYGFGQSTCVGIGGDPIPGSNFIDILEMFEKDPQTEAIVMIGEIGGSAEEEAAAYIKEHVTKPVVGYIAGVTAPKGKRMGHAGAIIAGGKGTADEKFAALEAAGVKTVRSLADIGEALKTVLK test_WT_idx014031 test +l-tryptophan Nc1ncnc2c1ncn2[C@@H]1O[C@H](CCl)[C@@H](O)[C@H]1O MQHNLIAFLSDVGSADEAHALCKGVMYGVAPAATIVDITHDVAPFDVREGALFLADVPHSFPAHTVICAYVYPETGTATHTIAVRNEKGQLLVGPNNGLLSFALDASPAVECHEVLSPDVMNQPVTPTWYGKDIVAACAAHLAAGTDLAAVGPRIDPKQIVRLPYASASEVEGGIRGEVVRIDRAFGNVWTNIPTHLIGSMLQDGERLEVKIEALSDTVLELPFCKTFGEVDEGQPLLYLNSRGRLALGLNQSNFIEKWPVVPGDSITVSPRVPDSNLGPVLG test_WT_idx009283 test +(+)-sesamin O=C(O)/C=C/c1cccc(F)c1 MKTLSQAQSKTSSQQFSFTGNSSANVIIGNQKLTINDVARVARNGTLVSLTNNTDILQGIQASCDYINNAVESGEPIYGVTSGFGGMANVAISREQASELQTNLVWFLKTGAGNKLPLADVRAAMLLRANSHMRGASGIRLELIKRMEIFLNAGVTPYVYEFGSIGASGDLVPLSYITGSLIGLDPSFKVDFNGKEMDAPTALRQLNLSPLTLLPKEGLAMMNGTSVMTGIAANCVYDTQILTAIAMGVHALDIQALNGTNQSFHPFIHNSKPHPGQLWAADQMISLLANSQLVRDELDGKHDYRDHELIQDRYSLRCLPQYLGPIVDGISQIAKQIEIEINSVTDNPLIDVDNQASYHGGNFLGQYVGMGMDHLRYYIGLLAKHLDVQIALLASPEFSNGLPPSLLGNRERKVNMGLKGLQICGNSIMPLLTFYGNSIADRFPTHAEQFNQNINSQGYTSATLARRSVDIFQNYVAIALMFGVQAVDLRTYKKTGHYDARACLSPATERLYSAVRHVVGQKPTSDRPYIWNDNEQGLDEHIARISADIAAGGVIVQAVQDILPCLH test_WT_idx013203 test +5,6,7,8-tetrahydrofolate O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1 MPVAGSELPRRPLPPAAQERDAEPRPPHGELQYLGQIQHILRCGVRKDDRTGTGTLSVFGMQARYSLRDEFPLLTTKRVFWKGVLEELLWFIKGSTNAKELSSKGVKIWDANGSRDFLDSLGFSTREEGDLGPVYGFQWRHFGAEYRDMESDYSGQGVDQLQRVIDTIKTNPDDRRIIMCAWNPRDLPLMALPPCHAPCQFYVVNSELSCQLYQRSGDMGLGVPFNIASYALLTYMIAHITGLKPGDFIHTLGDAHIYLNHIEPLKIQLQREPRPFPKLRILRKVEKIDDFKAEDFQIEGYNPHPTIKMEMAV test_MD_idx004912 test +d-alanine O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MSGMRVYLGADHAGYELKQRIIEHLKQTGHEPIDCGALRYDADDDYPAFCIAAATRTVADPGSLGIVLGGSGNGEQIAANKVPGARCALAWSVQTAALAREHNNAQLIGIGGRMHTVAEALAIVDAFVTTPWSKAQRHQRRIDILAEYERTHEAPPVPGAPA test_WT_idx004412 test +catechol CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12 MLKPQQTTTRDLISLDGLWKFALASDDNNTQPWTSQLKTSLECPVPASYNDIFADSKIHDHVGWVYYQRDVIVPKGWSEERYLVRCEAATHHGRIYVNGNLVADHVGGYTPFEADITDLVAAGEQFRLTIAVDNELTYQTIPPGKVEILEATGKKVQTYQHDFYNYAGLARSVWLYSVPQQHIQDITVRTDVQGTTGLIDYNVVASTTQGTIQVAVIDEDGTTVATSSGSNGTIHIPSVHLWQPGAAYLYQLHASIIDSSKKTIDTYKLATGIRTVKVQGTQFLINDKPFYFTGFGKHEDTNIRGKGHDDAYMVHDFQLLHWMGANSFRTSHYPYAEEVMEYADRQGIVVIDETPAVGLAFSIGAGAQTSNPPATFSPDRINNKTREAHAQAIRELIHRDKNHPSVVMWSIANEPASNEDGAREYFAPLPKLARQLDPTRPVTFANVGLATYKADRIADLFDVLCLNRYFGWYTQTAELDEAEAALEEELRGWTEKYDKPIVMTEYGADTVAGLHSVMVTPWSEEFQVEMLDMYHRVFDRFEAMAGEQVWNFADFQTAVGVSRVDGNKKGVFTRDRKPKAAAHLLRKRWTNLHNGTAEGGKTFQ test_WT_idx011270 test +benzo[a]pyrene-7,8-diol N=C(N)NCCC[C@H](N)C(=O)O MNKNNRHPADGKKPITIFGPDFPFAFDDWLEHPAGLGSIPAARHGEEVAIVGAGIAGLVAAYELMKLGLKPVVYEASKMGGRLRSQAFNGTDGIIAELGGMRFPVSSTAFYHYVDKLGLETKPFPNPLTPASRSTVIDLEGQTYYAEKAADLPALFQEVTDAWADALESGARFGDIQQAIRDRDVPRLKELWNTLVPLWDDRTFYDFVATSKAFAKLSFQHREVFGQVGFGTGGWDSAFPNSMLEIFRVVMTNCDDHQHLVVGGVEQVPQGIWRHVPERCAHWPEGTSLSSLHGGAPRTGVKRIARASDGRLAVTDNWGDCRHYAAVLTTCQSWLLTTQIDCEESLFSQKMWMALDRTRYMQSSKTFVMVDRPFWKDKDPETGRDLMSMTLTDRLTRGTYLFDNGDDKPGVICLSYAWMSDALKMLPHPVEKRVQLALDALKKIYPKTDIAGHIIGDPITISWEADPHFLGAFKGALPGHYRYNQRMYAHFMQAQMPVEQRGIFIAGDDVSWTPAWVEGAVQTSLNAVWGIMNHFGGKTHADNPGPGDVFDEIGQIALAD test_MD_idx003588 test +gtp CC(C)C(=O)C(=O)O MNYARFITAASAARNPSPIRTMTDILSRGPKSMISLAGGLPNPNMFPFKTAVITVENGKTIQFGEEMMKRALQYSPSAGIPELLSWLKQLQIKLHNPPTIHYPPSQGQMDLCVTSGSQQGLCKVFEMIINPGDNVLLDEPAYSGTLQSLHPLGCNIINVASDESGIVPDSLRDILSRWKPEDAKNPQKNTPKFLYTVPNGNNPTGNSLTSERKKEIYELARKYDFLIIEDDPYYFLQFNKFRVPTFLSMDVDGRVIRADSFSKIISSGLRIGFLTGPKPLIERVILHIQVSTLHPSTFNQLMISQLLHEWGEEGFMAHVDRVIDFYSNQKDAILAAADKWLTGLAEWHVPAAGMFLWIKVKGINDVKELIEEKAVKMGVLMLPGNAFYVDSSAPSPYLRASFSSASPEQMDVAFQVLAQLIKESL test_WT_idx009443 test +l-cysteine OC1OC[C@@H](O[C@@H]2OC[C@@H](O[C@@H]3OC[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O MMTRTAILTALAALLPTATWAQDNQTYANYSSQSQPDLFPRTVATIDLSFPDCENGPLSTNLVCNTSADPWARAEALVSLFTLEELINNTQNTAPGVPRLGLPQYQVWNEALHGLDRANFSDSGEYSWATSFPMPILSMASFNRTLINQIASIIATQARAFNNAGRYGLDSYAPNINGFRSPLWGRGQETPGEDAFFLSSAYAYEYITGLQGGVDPEHVKIVATAKHFAGYDLENWGNVSRLGSNAIITQQDLSEYYTPQFLASARYAKTRSLMCSYNAVNGVPSCSNSFFLQTLLRESFNFVDDGYVSSDCDAVYNVFNPHGYALNQSGAAADSLLAGTDIDCGQTMPWHLNESFYERYVSRGDIEKSLTRLYANLVRLGYFDGNNSVYRNLNWNDVVTTDAWNISYEAAVEGITLLKNDGTLPLSKKVRSIALIGPWANATVQMQGNYYGTPPYLISPLEAAKASGFTVNYAFGTNISTDSTQWFAEAISAAKKSDVIIYAGGIDNTIEAEGQDRTDLKWPGNQLDLIEQLSKVGKPLVVLQMGGGQVDSSSLKANKNVNALVWGGYPGQSGGAALFDILTGKRAPAGRLVSTQYPAEYATQFPANDMNLRPNGSNPGQTYIWYTGTPVYEFGHGLFYTEFQESAAAGTNKTSTLDILDLVPTPHPGYEYIELVPFLNVTVDVKNVGHTPSPYTGLLFANTTAGPKPYPNKWLVGFDRLATIHPAKTAQVTFPVPLGAIARADENGNKVIFPGEYELALNNERSVVVSFSLTGNAATLENWPVWEQAVPGVLQQ test_WT_idx003296 test +acryloyl-coa O=C([O-])[C@@H](O)[C@H](O)[C@H](O)CO MRTIIALETHDVRFPTSRELDGSDAMNPDPDYSAAYVVLRTDGAEDLAGYGLVFTIGRGNDVQTAAVAALAEHVVGLSVDKVIADLGAFARRLTNDSQLRWLGPEKGVMHMAIGAVINAAWDLAARAANKPLWRFIAELTPEQLVDTIDFRYLSDALTRDEALAILRDAQPQRAARTATLIEQGYPAYTTSPGWLGYSDEKLVRLAKEAVADGFRTIKLKVGANVQDDIRRCRLARAAIGPDIAMAVDANQRWDVGPAIDWMRQLAEFDIAWIEEPTSPDDVLGHAAIRQGITPVPVSTGEHTQNRVVFKQLLQAGAVDLIQIDAARVGGVNENLAILLLAAKFGVRVFPHAGGVGLCELVQHLAMADFVAITGKMEDRAIEFVDHLHQHFLDPVRIQHGRYLAPEVPGFSAEMHPASIAEFSYPDGRFWVEDLAASKAKA test_WT_idx004174 test +palmitoyl-coa CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CC(=O)O MSTLCLPHVMFPQHKITQQQMVDHLENLHADHPRMALAKRMIANTEVNERHLVLPIDELAVHTGFTHRSIVYEREARQMSSAAARQAIENAGLQISDIRMVIVTSCTGFMMPSLTAHLINDLALPTSTVQLPIAQLGCVAGAAAINRANDFARLDARNHVLIVSLEFSSLCYQPDDTKLHAFISAALFGDAVSACVLRADDQAGGFKIKKTESYFLPKSEHYIKYDVKDTGFHFTLDKAVMNSIKDVAPVMERLNYESFEQNCAHNDFFIFHTGGRKILDELVMHLDLRSNRVSQSRSSLSEAGNIASVVVFDVLKRQFDSNLNRGDIGLLAAFGPGFTAEMAVGEWTA test_MD_idx005047 test +glutaryl-coa CC=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MQEILDAILSGDAASADYAALALPESYRAVTLHKGEERMFDGLASRDKDPRKSLHLDDVPLPELGPGEALVAVMASSVNYNTVWSSIFEPVSTFGFLERYGRLSPLTARHDLPYHVLGADLAGVVLRTGAGVNAWKPGDEVVAHCLSVELESPDGHNDTMMDPEQRIWGFETNFGGLAQLALVKTNQLLPKPKHLTWEEAASPGLVNSTAYRQLVSRNGAGLKQGDNVLIWGASGGLGSYATQYALAGGATPICVVSSPRKADICRAMGAEAIIDRSAEGYRFWKDEHHQDPREWKRLGGKIREFTGGEDVDIVFEHPGRETFGASVYVTRKGGTIVTCASTSGYMHQYDNRYLWMSLKRIVGSHFANYREAFEANRLVAKGKIHPTLSKVYALEETGQAALDVHHNKHQGKVGVLCLAPREGLGVTDPELRSKHLTKINAFRNV test_MD_idx004236 test +adenosyl cobinamide phosphate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O MEEKLKKTKIIFVVGGPGSGKGTQCEKIVQKYGYTHLSTGDLLRSEVSSGSARGKKLSEIMEKRQLVPLETVLDMLRDAMVAKVNTSKGFLIDGYPREVQQGEEFERRIGQPTLLLYVDAGPETMTQRLLKRGETSGRVDDNEETIKKRLETYYKATEPVIAFYEKRGIVRKVNAEGSVDSVFSQVCTHLDALK test_MD_idx006380 test +mn2+ O=P(O)(O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O METKENPWWKKAVVYQIYPKSFKDTTGNGVGDIRGIIEKLDYIKELACDVIWLTPIYQSPQNDNGYDISDYYSIHEEYGTMADFEELLEEAHKRGIKVIMDLVVNHTSTEHRWFKEAASGKENLYRDFYIWKDMKPNGAPPTNWESKFGGSAWEFHAESGQYYLHLYDVTQADLNWENEAVRKKVYEMMHFWFEKGIDGFRLDVINVISKDQRFPDDDEGDGRRFYTDGPRVHEFLNEMNREVFSKYDSMTVGEMSSTTIADCIRYTNPESRELDMVFNFHHLKADYPNGEAWALADFDFLKLKKILSEWQTEMNKGGGWNALFWCNHDQPRIVSRYGDDGKYRKKSAKMLATAIHMLQGTPYIYQGEELGMTNPKFDDISLYRDVESLNMYRILKEAGKPEAEIIEILKAKSRDNSRTPVQWNGEENAGFTAGTPWIPVPDNYKEINAEEALNDPDSIFYHYKKLNELRKEFDIITTGDYQLILEDDQELYAYLRNGADEKLLVINNFYGKETEFQLPDDIDIEGYDAKVLISNDTDLPESFKRFTVKPYQSIVYHLAKPC test_MD_idx007085 test +nadph CCOc1ccc(N=C(C)O)cc1 MLASGLLLVTLLACLTVMVLMSVWRQRKSRGKLPPGPTPLPFIGNYLQLNTEQMYNSLMKISERYGPVFTIHLGPRRVVVLCGHDAVKEALVDQAEEFSGRGEQATFDWLFKGYGVAFSNGERAKQLRRFSIATLRGFGVGKRGIEERIQEEAGFLIDALRGTHGANIDPTFFLSRTVSNVISSIVFGDRFDYEDKEFLSLLRMMLGSFQFTATSTGQLYEMFSSVMKHLPGPQQQAFKELQGLEDFIAKKVEHNQRTLDPNSPRDFIDSFLIRMQEEEKNPNTEFYLKNLVMTTLNLFFAGTETVSTTLRYGFLLLMKHPEVEAKVHEEIDRVIGKNRQPKFEDRAKMPYTEAVIHEIQRFGDMLPMGLARRVNKDTKFRDFFLPKGTEVFPMLGSVLRDPRFFSNPRDFNPQHFLDKKGQFKKSDAFVPFSIGKRYCFGEGLARMELFLFFTTIMQNFRFKSPQSPKDIDVSPKHVGFATIPRNYTMSFLPR test_MD_idx000568 test +l-threonine O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MRVLVTGGSGYIGSHTCVQLLQNGHDVIILDNLCNSKRSVLPVIERLGGKHPTFVEGDIRNEALMTEILHDHAIDTVIHFAGLKAVGESVQKPLEYYDNNVNGTLRLISAMRAANVKNFIFSSSATVYGDQPKIPYVESFPTGTPQSPFGKSKLMVEQILTDLQKAQPDWSIALLRYFNPVGAHPSGDMGEDPQGIPNNLMPYIAQVAVGRRDSLAIFGNDYPTEDGTGVRDYIHVMDLADGHVVAMEKLANKPGVHIYNLGAGVGNSVLDVVNAFSKACGKPVNYHFAPRREGDLPAYWADASKADRELNWRVTRTLDEMAQDTWHWQSRHPQGYPD test_MD_idx008648 test +cyanuric acid CC(O)=Nc1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)n1 MQPNDITFFQRFQDDILAGRKTITIRAESESHFKTGDVLRVGRFEDDGYFCTIEVTATSTVTLDTLTEKHAEQENMTLTELKKVIADIYPGQTQFYVIEFKCL test_MD_idx007278 test +diphosphate CC(=O)C(=O)[O-] MSLNDDATFWRNARQHLVRYGGTFEPMIIERAKGSFVYDADGRAILDFTSGAMSAVLGHCHPEIVSVIGEYAGKLDHLFSGMLSRPVVDLATRLANITPPGLDRALLLSTGAESNEAAIRMAKLVTGKYEIVGFAQSWHGMTGAAASATYSAGRKGVGPAAVGSFAIPAPFTYRPRFERNGAYDYLAELDYAFDLIDRQSSGNLAAFIAEPILSSGGIIELPDGYMAALKRKCEARGMLLILDEAQTGVGRTGTMFACQRDGVTPDILTLSKTLGAGLPLAAIVTSAAIEERAHELGYLFYTTHVSDPLPAAVGLRVLDVVQRDGLVARANVMGDRLRRGLLDLMERFDCIGDVRGRGLLLGVEIVKDRRTKEPADGLGAKITRECMNLGLSMNIVQLPGMGGVFRIAPPLTVSEDEIDLGLSLLGQAIERAL test_MD_idx007942 test +nadp+ N=C(N)NCCC[C@H](N)C(=O)O MSSKPKPIEIIGAPFSKGQPRGGVEKGPAALRKAGLVEKLKETEYNVRDHGDLAFVDVPNDSPFQIVKNPRSVGKANEQLAAVVAETQKNGTISVVLGGDNSMAIGSISGHARVHPDLCVIWVDAHTDINTPLTTSSGNLHGQPVAFLLKELKGKFPDVPGFSWVTPCISAKDIVYIGLRDVDPGEHYIIKTLGIKYFSMTEVDKLGIGKVMEETFSYLLGRKKRPIHLSFDVDGLDPVFTPATGTPVVGGLSYREGLYITEEIYKTGLLSGLDIMEVNPTLGKTPEEVTRTVNTAVALTLSCFGTKREGNHKPETDYLKPPK test_MD_idx001923 test +dehydroascorbate CCOCCO MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPWQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNNSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP test_WT_idx004727 test +adenosine 3'-phosphate C[C@H]1c2cccc(O)c2C(O)=C2C(=O)[C@]3(O)C(O)=C(C(=N)O)C(=O)[C@@H](N(C)C)[C@@H]3[C@@H](O)[C@@H]21 MTMRIDTDKQMNLLSDKNVAIIGGGPVGLTMAKLLQQNGIDVSVYERDNDREARIFGGTLDLHKGSGQEAMKKAGLLQTYYDLALPMGVNIADEKGNILSTKNVKPENRFDNPEINRNDLRAILLNSLENDTVIWDRKLVMLEPGKKKWTLTFENKPSETADLVILANGGMSKVRKFVTDTEVEETGTFNIQADIHQPEINCPGFFQLCNGNRLMASHQGNLLFANPNNNGALHFGISFKTPDEWKNQTQVDFQNRNSVVDFLLKEFSDWDERYKELIHTTLSFVGLATRIFPLEKPWKSKRPLPITMIGDAAHLMPPFAGQGVNSGLVDALILSDNLADGKFNSIEEAVKNYEQQMFIYGKEAQEESTQNEIEMFKPDFTFQQLLNV test_WT_idx006776 test +nadph C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MPLCLKINKKHGEQTRRILIENNLLNKDYKITSEGNYLYLPIKDVDEDILKSILNIEFELVDKELEEKKIIKKPSFREIISKKYRKEIDEGLISLSYDVVGDLVILQISDEVDEKIRKEIGELAYKLIPCKGVFRRKSEVKGEFRVRELEHLAGENRTLTIHKENGYRLWVDIAKVYFSPRLGGERARIMKKVSLNDVVVDMFAGVGPFSIACKNAKKIYAIDINPHAIELLKKNIKLNKLEHKIIPILSDVREVDVKGNRVIMNLAKFAHKFIDKALDIVEEGGVIHYYTIGKDFDKAIKLFEKKCDCEVLEKRIVKSYAPREYILALDFKINKK test_MD_idx000916 test +prephenate N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 MQGRVLANNCKTMSNATERIACIDVGTNTALLLVADLDAAASNIVTVDHRQTIVRLGQNVDEYRMIHPEALDRLIACMTEYRNLCDGLGVQRILAVGTSALRDAANRDEVIAAVKGETGIEIRCISGDEEAALTFFGAVAGLPEVPEPFTVIDIGGGSTEIIMGTVEQVDSAVSINIGSVRMTERFCAAQPPSPEAFEAAKKEINRKLARSLPPFFAGRQQVFGVAGTLTTIAQVCLGDRHFDAAKVQGYRLEYDAVHELLDRLRAMKLNEIVALGIPEGRADVFTMGVLILHQFMRMLGVGSLTVSIQGLRYGVAQQELQKLLMLRNRT test_WT_idx012319 test +benzo[a]pyrene-7,8-diol CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@H]12)c1ccco1 MKKVLSLTALMMVLNHSSFAYPMPNPFPPFRIAGNLYYVGTDDLASYLIVTPRGNILINSDLEANVPMIKASIKKLGFKFSDTKILLISHAHFDHAAGSELIKQQTKAKYMVMDEDVSVILSGGKSDFHYANDSSTYFTQSTVDKVLHDGERVELGGTVLTAHLTPGHTRGCTTWTMKLKDHGKQYQAVIIGSIGVNPGYKLVDNITYPKIAEDYKHSIKVLESMRCDIFLGSHAGMFDLKNKYVLLQKGQNNPFVDPTGCKNYIEQKANDFYTELKKQETA test_WT_idx003595 test +glutaryl-coa O=C=O MQEILDAILSGDAASADYAALALPESYRAVTLHKGEERMFDGLASRDKDPRKSLHLDDVPLPELGPGEALVAVMASSVNYNTVWSSIFEPVSTFGFLERYGRLSPLTARHDLPYHVLGSDLAGVVLRTGAGVNAWKPGDEVVAHCLSVELESPDGHNDTMMDPEQRIWGYETNFGGLAQLALVKTNQLLPKPKHLTWEEAASPGLVNSTAYRQLVSRNGAGLKQGDNVLIWGASGGLGSYATQYALAGGATPICVVSSPRKADICRAMGAEAIIDRSAEGYRFWKDEHHQDPREWKRLGGKIREFTGGEDVDIVFEHPGRETFGASVYVTRKGGTIVTCASTSGYMHQYDNRYLWMSLKRIVGSHFANYREAFEANRLVAKGKIHPTLSKVYALEETGQAALDVHHNKHQGKVGVLCLAPREGLGVTDPELRSKHLTKINAFRNV test_MD_idx004231 test +1-octanol O=C(O)CCc1cccc([O-])c1O MHAYLHCLSHSPLVGYVDPAQEVLDEVNGVIASARERIAAFSPELVVLFAPDHYNGFFYDVMPPFCLGVGATAIGDFGSAAGELPVPVELAEACAHAVMKSGIDLAVSYCMQVDHGFAQPLEFLLGGLDKVPVLPVFINGVATPLPGFQRTRMLGEAIGRFTSTLNKRVLFLGSGGLSHQAPVPELAKADAHMRDRLLGSGKDLPASERELRQQRVISAAEKFVEDQRTLHPLNPIWDNQFMTLLEQGRIQELDAVSNEELSAIAGKSTHEIKTWVAAFAAISAFGNWRSEGRYYRPIPEWIAGFGSLSARTEN test_MD_idx000488 test +1-(5'-phosphoribosyl)-5-formamido-4-imidazolecarboxamide O=CC(=O)O MAKMRAVDAAMYVLEKEGITTAFGVPGAAINPFYSAMRKHGGIRHILARHSEGASHMAEGYTRATAGNIGVCLGTSGPAGTDMITALYSASADSIPILCITGQAPRARLHKEDFQAVDIEAIAKPVSKMAVTVREAALVPRVLQQAFHLMRSGRPGPVLVDLPFDVQVAEIEFDPDMYEPLPVYKPAASRMQIEKAVEMLIQAERPVIVAGGGVINADAAALLQQFAELTSVPVIPTLMGWGCIPDDHELMAGMVGLQTAHRYGNATLLASDMVFGIGNRFANRHTGSVEKYTEGRKIVHIDIEPTQIGRVLCPDLGIVSDAKAALTLLVEVAQEMQKAGRLPCRKEWVADCQQRKRTLLRKTHFDNVPVKPQRVYEEMNKAFGRDVCYVTTIGLSQIAAAQMLHVFKDRHWINCGQAGPLGWTIPAALGVCAADPKRNVVAISGDFDFQFLIEELAVGAQFNIPYIHVLVNNAYLGLIRQSQRAFDMDYCVQLAFENINSSEVNGYGVDHVKVAEGLGCKAIRVFKPEDIAPAFEQAKALMAQYRVPVVVEVILERVTNISMGSELDNVMEFEDIADNAADAPTETCFMHYE test_MD_idx007912 test +d-ribose 5-phosphate N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MQTARLFQGNLNLAAANIRDYEKKEQRNLGVWLSLNQWLRLYDEDTRFWWTTTAPMLGRMMELIGYDQDAQQKHLLFYYIYVLPSLGRRPSPEGYPTGWNSFMTDDYSPLELSWDWGVAEGESSVRFSIEPIGKYAGTQADPLNQKMVYQLVDGLRPAFHHTLDLTLFDVFSEALTTSREKFGTRKLSLEGRSQYFVAFDLDVGHPRLKAYFMPGLKSIESNTPVSELVVKAMDACELHFGSLFMQAFRRLNSDLEAFSATSYHRPEIEIVGIDCVSPVKSRAKIYIRHRGTSFDSVCRMLSMGAKAPLDAASVASLRELWALVLGLPKDFPSDQELPSVPHRTSGVLYYFEIKPTSDAIVPKVYIPVRHYASNDLSIAQGLATYFERRGQTVAAENYVDALSDIFSHRSLDSGLGLHTYISCTFKKTGLSVTSYFNPEIYHPNRYRQ test_WT_idx009063 test +d-glucosone CC(C)C[C@H](N)C(=O)O MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE test_WT_idx001735 test +d-glucose O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1 MKLYYTPGSCSLSPHIVLRETGLDFSIERIDLRTKKTESGKDFLAINPKGQVPVLQLDNGDILTEGVAIVQYLADLKPDRNLIAPPKALERYHQIEWLNFLASEVHKGYAPLFSSDTPESYLPVVKNKLKSKFVYINDVLSKQKCVCGDHFTVADAYLFTLSQWAPHVALDLTDLSHLQDYLARIAQRPNVHSALVTEGLIKE test_MD_idx005670 test +l-glutamate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MTLPNPGSVLASLTELTQVNRTHALLRRVKDLSVNEFVCLLDFITAEFQQFLRAIELINNEALENMLEKVLEAITLKIGQILQAEHTAIFLVDYDKCQLWSKVPQDNGQKFLEIRTPITVGIPGHVASTGQYLNISETATHPLFSPELERQMGYKINNILCMPVVSSKDQIVAVVQLANKTGNIPFNRNDEESFRDFAASIGIILETCQSFYVAARNQRGVTALLRATQTLGQSLDLEATLQIVMEQARILMQADRSTLFLYRKEMGELWTKVAAAADTTQLIEIRIPANRGIVGYVASTGDALNISDAYKDPRFDPTTDRKTGYLTRNILCLPVFNSANELIGVTQLINKQQGSFTASDEEFMRAFNIQAGVALENARLFENVLLEKQYQKDILQSLSDAVISTDMAGRIVTINDAALELLGCPLGDANHKSNKLLWEQNLIGRVVWEIVPIENLQMRLEDSLKSGAKHYVPEQSLIVGIYQLQMSESRVLHETQDYSILTVRDRINPDIFLPWNLPQTPQSQFITPEEVQILERSINLTVNPLTNPEGGVRGGLVVLEDISQEKRLKTTMYRYLTPHVAEQVMALGEDALMVGERKEVTVLFSDIRGYTTLTENLGAAEVVSLLNQYFETMVEAVFNYEGTLDKFIGDALMAVFGAPLPLTENHAWQAVQSALDMRQRLKEFNQRRIIQAQPQIKIGIGISSGEVVSGNIGSHKRMDYTVIGDGVNLSSRLETVTKEYGCDIILSEFTYQLCSDRIWVRQLDKIRVKGKHQAVNIYELISDRSTPLDDNTQEFLFHYHNGRTAYLVRDFTQAIACFNSAKHIRPTDQAVNIHLERAYNYQQTPPPPQWDGVWTIFTK test_WT_idx004280 test +adenosine O=N[O-] MWAAFVFLPTSRFLQRASPPCPSSNLCGRQRSAGRVSAGTASLRAQEGTTNTPPRKLSPVEGIKERSNQLRYPLIDELRNDEIFVSGDAGQILKFHGTYQQDDRDQRTKGEQKKYQFMLRLKMPAGELPASFYRVLDDLSEQYGNSTLRATTRSTFQIHGVLKGNLKHVMATIMNAGGSTAGACGDINRNVITTPAPYQSPPYQHVRFIAKMLAEVFAPQTGALCEAWLDGEKAASIEYWKRDIDMDEVKRIREHDNGRGQVFSGKEEPIYGETYLPRKFKMAVTVPGDNSVDIFTNDIGIVVLMDDNYVLQGYNILVGGGMGRTHNKEATFPRLADPLGFVPPDSLFDTIKAIVAAQRDHGDRQVRTNARMKYLVHRLGIDGFRDLVRSYMTDNGAALQPWRPIPAWEHRDYLGWHEDGTGKLFYGLLIDNGRVRGPLKKALRQIVDEISPGMIMTPHQNLLLTNIMPEQRQVVEGILAQHQVYRDVRHIDQLVRKAMACPALPLCPLAITEAERVMPQYLERIREILGKAGIAPSESFFTRMTGCPNGCSRPYMAELALVGSGPNEVYQLWLGGSPNQTRLAWPFADRLSLNELDRVLEALFVFWRQERRPAEAFGDFCDRIGKNGLEQFVSQYGEGHANGDTSKARASTSRLSKSTANNEEKVPLRPRVSLRPAVHARLRTMAARAGVPLKVLVDEILTKFIASPESEKMFGGRISSAIKTDGNTAMD test_WT_idx007923 test +syringaldazine CCC(=O)C(=O)[O-] MKIIAYAVRDDERPFFDTWMKENPDVEVKLVPELLTEDNVDLAKGFDGADVLQQKDYTAEVLNKLADEGVKNISLRNVGVDNLDVPTVKARGLNISNVPAYSPNAIAELSVTQLMQLLRQTPMFNKKLAKQDFRWAPDIAKELNTMTVGVIGTGRIGRAAIDIFKGFGAKVIGYDVYRNAELEKEGMYVDTLDELYAQADVITLHVPALKDNYHMLNADAFSKMKDGAYILNFARGTLIDSEDLIKALDSGKVAGAALVTYEYETKIFNKDLEGQTIDDKVFMNLFNRDNVLITPHTAFYTETAVHNMVHVSMNSNKQFIETGKADTQVKFD test_MD_idx002829 test +nh3 CC(=O)C(=O)[O-] MKVWLDGRLVDEEEAKVTVLSPSLNYGFGVFEGIRAYWNGENLYVFRLRDHMERLLRSAKIIGLDVPYTAEELSKAVVETVRANGFKEDLYIRPVAYISKPQISLDVRGLQASVAIAAIPFGKYLKVEGVRAAVVSWRRVHTSMMPVMAKATGIYLNSIMAAVEARARGYDEAIMLNAEGKVVEGSGENIFIVRRGVLMTPPLEDGILEGITRETVISIAGDLGIPLLEKSITREELYAADEAFFVGTAAEITPIIEIDGRVLQRGPITQKIAETYRRIVLGKEEKYLPWLTPVY test_WT_idx009390 test +zn2+ O=CCCC(=O)O MPDQLTVYNPATGEEIKTIPQQSATEVEEAIERSHQAFKTWSKTSANERTSLLKKWYELIVEHKEELADLITKENGKPYQEAVGEVLYGAGYIEWFAEEAKRVYGRTVPAPTTGKRIVVTRQPVGPVAAITPWNFPNAMITRKAAPALAAGCTFIIKPAPDTPLSAYELARLAYEAGIPKDVLQVVIGDGEEIGNVFTSSPKIRKITFTGSTPVGKILMKNSADTVKHVSMELGGHAPLIVDEDADIDLAVEQAMASKYRNAGQTCVCANRLIVHESIKDEFAAKLSEQVSKLKVGNGLEEGVNVGPIINKRGFEKIVSQIDDAVEKGAKVIAGGTYDRNDDKGCYFVNPTVLTDVDTSMNIMHEETFGPVAPIVTFSDIDEAIQLANDTPYGLAAYFFTENYRRGIYISENLEYGIIGWNDGGPSAVQAPFGGMKESGIGREGGSEGIEPYLETKYLSIGL test_WT_idx007102 test +l-ornithine NC(C(=O)O)C(O)c1ccccc1 MSNQTFESVASSSLTQSLASLDPEVAQRIDAELARQQRGLEVIASENHTAQAIMQAQGSVLTNKYAEGYPGRRYYGGCEEVDVIETLAIERLKELFGAKFANVQPHSGAQANASVYHALVRPGDTVLGLNLNHGGHLTHGMKLNFSGRLFNIVPYGVDEETYQVDMDEVERLAVEHQPKMIVAGWSAYPRQLDFKRFREIADKVGAYLFVDMAHFAGLVAAGLHPSPVPHAHVVTSTTHKTLAGPRGGLILSNDAEIAKKLNSAVFPGQQGGPLEHVIAGKAVAFKIAGSPEFKERQERTLAGSKILAERLTREDVVAKGISVLTGGTDVHLVLVDLRDSELDGQQAEDLLAQVEITVNRNSVPFDPRPPMVTSGLRIGTPALATRGFSEAAFAEVAEIIAQALIAGADGNTAALPELKERVLALAEAHPLYPDLPKVSE test_MD_idx004948 test +nad+ CCCCCCCCO MANEVIKCKAAVAWEAGKPLSIEEIEVAPPKAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIAVTQGKGLMPDGTSRFTCKGKTILHYMGTSTFSEYTVVADISVAKIDPLAPLDKVCLLGCGISTGYGAAVNTAKLEPGSVCAVFGLGGVGLAVIMGCKVAGASRIIGVDINKDKFARAKEFGATECINPQDFSKPIQEVLIEMTDGGVDYSFECIGNVKVMRAALEACHKGWGVSVVVGVAASGEEIATRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTHNLSFDEINKAFELMHSGKSIRTVVKI test_MD_idx000164 test +nh3 N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MTTIAFLGLGNMGAPMSANLVGAGHVVRGFDPAPTAASGAAAHGVAVFRSAPEAVAEADVVITMLPTGEVVRRCYTDVLAAARPATLFIDSSTISVTDAREVHALAESHGMLQLDAPVSGGVKGAAAATLAFMVGGDESTLRRARPVLEPMAGKIIHCGAAGAGQAAKVCNNMVLAVQQIAIAEAFVLAEKLGLSAQSLFDVITGATGNCWAVHTNCPVPGPVPTSPANNDFKPGFSTALMNKDLGLAMDAVAATGATAPLGSHAADIYAKFAADHADLDFSAVIHTLRARADA test_WT_idx005556 test +6-phenyl-2,3,4,5-tetrahydropyridine O=Cc1ccc(Br)cc1 MLSSLVVTVIWSLFCNSLVDSLTCDQLPKAAINPIQEFIDSNPLEFEYVLTETFECTTRIYVQPARWSTTKAPTALDIKGTQIMAYDFVGGPENSAHLNECHTGDKQVWYFQYTNLLTDNGSSYCAYRCNGTEIIEYKCASNNNGTDPLQHQAMEVAKTVPNGDKIHYAKSNCPETHGCFAFY test_WT_idx012779 test +ceftazidime C[C@@](O)(CCOP(=O)(O)OP(=O)(O)O)CC(=O)O MTVYTASVTAPVNIATLKYWGKRDTKLNLPTNSSISVTLSQDDLRTLTSAATAPEFERDTLWLNGEPHSIDNERTQNCLRDLRQLRKEMESKDASLPTLSQWKLHIVSENNFPTAAGLASSAAGFAALVSAIAKLYQLPQSTSEISRIARKGAGSACRSLFGGYVAWEMGKAEDGHDSMAVQIADSSDWPQMKACVLVVSDIKKDVSSTQGMQLTVATSELFKERIEHVVPKRFEVMRKAIVEKDFATFAKETMMDSNSFHATCLDSFPPIFYMNDTSKRIISWCHTINQFYGETIVAYTFDAGPNAVLYYLAENESKLFAFIYKLFGSVPGWDKKFTTEQLEAFNHQFESSNFTARELDLELQKDVARVILTQVGSGPQETNESLIDAKTGLPKE test_MD_idx007865 test +d-glyceraldehyde 3-phosphate O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@@H]([C@H](O)CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MAELLTPKIVIIGAGPTGLGAAVRLTELGYKNWHLYECNDTPGGLSRSFLDENGFTWDLGGHVIFSHYQYFDDVMDWAVQGWNVLQRESWVWVRGRWVPYPFANNIHRLPEQDRKRCLDELVRSHARKYAEPPNNFEESFTRQFGEGIADIFMRPYNFKVWALPPCLMSTEWVGERVAPVDLERIRQNIQENRDDLGWGPNATFRFPQRGGTGIIYHAIKAKLPSEKLTFNSGFQAIAIDADAKTITFSNGEVVSYDYLISTVPFDDLLRMTKGTGFKGYDEWPAIADKMVYSSTNVIGIGVKGTPPPHLKTACWLYFPEDTSPFYRATVFSNYSKYNAPEGHWSLMLEVSESKYKPVNHSALIEDCIVGCLASNLLRPKDLLVSKWHYRIEKGYPTPFIGRNNLLEKAQPELMSRCIYSRGRFGAWRYEVGNQDHSFMQGVEAIDHVLGLATEETTVANPGRVNGTRATTRFGLLQKDM test_MD_idx008966 test +nad+ CC(=O)C(=O)[O-] MESALKEQRGGESVLDLSPRATPAGGVEDVYGEDCATEDQLITPWTIAVSSGYNLLRDPRYNKGLAFTERERDAHYLRGLLPPVISTQELQEKKIMQSLRQYDVPLHKYVAMMELEERNERLFYKLLIDNVEELLPIVYTPTVGEACQKYGSIFKRPQGLYISLKEKGRILEVLKNWPERSIQVIVVTDGERILGLGDLGCQGMGIPVGKLALYTALGGVRPSACLPITIDVGTNNEQLLKDEFYIGLRQKRATGQEYYDFLHEFMSAVKQNYGEKILVQFEDFANHNAFELLAKYGTTHLVFNDDIQGTASVVLAGLIASLKLLGGSLADHTFLFLGAGEAGTGIAELIALEISKKTKYPVEETRKKIWLVDSKGLIVSGRKETLQSFKKPWAHEHEPVNNLLDAVKAIKPTVLIGTSGVGRTFTKEVIEAMASTNERPLIMALSNPTSQAECTAEEAYTWSEGRAVFASGSPFPSFEYNGKLNIPGQANNCYIFPGFGFGLVMSGTIRVHDDMLLAASEALAAQVTEEHFAKGMIYPPFADIRKISAHIAASVAAKAYELVVATRLPRPANLVKYAESCMYTPNYRSYR test_WT_idx005742 test +nadh N=c1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O3)c2[nH]1 MKEFYLTVEQIGDSIFERYIDSNGRERTREVEYKPSLFAHCPESQATKYFDIYGKPCTRKLFANMRDASQWIKRMEDIGLEALGMDDFKLAYLSDTYNYEIKYDHTKIRVANFDIEVTSPDGFPEPSQAKHPIDAITHYDSIDDRFYVFDLLNSPYGNVEEWSIEIAAKLQEQGGDEVPSEIIDKIIYMPFDNEKELLMEYLNFWQQKTPVILTGWNVESFAIPYVYNRIKNIFGESTAKRLSPHRKTRVKVIENMYGSREIITLFGISVLDYIDLYKKFSFTNQPSYSLDYISEFELNVGKLKYDGPISKLRESNHQRYISYNIIAVYRVLQIDAKRQFINLSLDMGYYAKIQIQSVFSPIKTWDAIIFNSLKEQNKVIPQGRSHPVQPYPGAFVKEPIPNRYKYVMSFDLTSLYPSIIRQVNISPETIAGTFKVAPLHDYINAVAERPSDVYSCSPNGMMYYKDRDGVVPTEITKVFNQRKEHKGYMLAAQRNGEIIKEALHNPNLSVDEPLDVDYRFDFSDEIKEKIKKLSAKSLNEMLFRAQRTEVAGMTAQINRKLLINSLYGALGNVWFRYYDLRNATAITTFGQMALQWIERKVNEYLNEVCGTEGEAFVLYGDTDSIYVSADKIIDKVGESKFRDTNHWVDFLDKFARERMEPAIDRGFREMCEYMNNKQHLMFMDREAIAGPPLGSKGIGGFWTGKKRYALNVWDMEGTRYAEPKLKIMGLETQKSSTPKAVQKALKECIRRMLQEGEESLQEYFKEFEKEFRQLNYISIASVSSANNIAKYDVGGFPGPKCPFHIRGILTYNRAIKGNIDAPQVVEGEKVYVLPLREGNPFGDKCIAWPSGTEITDLIKDDVLHWMDYTVLLEKTFIKPLEGFTSAAKLDYEKKASLFDMFDF test_MD_idx001645 test +atp O[C@H]1CCCc2ccccc21 MSSKQQFVALSDGHFIPALGFGTYKPNEVPKSKSVEATKLAIGVGYRHIDTAYVYHVEEEIGQAIQSKIKAGDVKREDMFITTKLWCTCFRPELVRPSLEKSLKNLQLDYVDLYIMHFPVPMKSGNNDFPADGQGKLLLDTVDFCATWEALETCKDAGLVKSIGVSNFNHRQLERILNKPGLKYKPVCNQVECHIYNNQSKLLDYCKSKDIVLVAFGALGTQRYKECVDQNSPVLLNDPVLCDVAKKNKRSPALIALRYLVQRGVVPLAQSFKENEMKENLQVFEFQLSSEDMKTLEGLNKNFRYLPVKCFADHPEYPYSEEY test_WT_idx005844 test +5beta-androstane-3alpha,17beta-diol O=P([O-])([O-])OP(=O)([O-])[O-] MKPYQRQFIEFALNKQVLKFGEFTLKSGRKSPYFFNAGLFNTGRDLALLGRFYAEALVDSGIEFDLLFGPAYKGIPIATTTAVALAEHHDKDLPYCFNRKEAKDHGEGGSLVGSALQGRVMLVDDVITAGTAIRESMEIIQAHGATLAGVLISLDRQERGRGEISAIQEVERDYGCKVISIITLKDLIAYLEEKPDMAEHLAAVRAYREEFGV test_WT_idx002319 test +p-nitrophenyl butyrate O=C(OCc1ccccc1)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MRNPLRYTLLAFLLGHLGIAQSAPLTADQDHAQLLHVLGIENLRRGADGNTDSPFAANTDEAKANTALDSLPPLLTSVSGQAIASATDWEANRPALLNTFSQEIYGYVPGGAPELHWKAGSTTPIDDSGTSAIRQHFTSTLVHPENAALNLSLNFTLVLPKSNKPVPVVVVMSFDPGIWERFRDRMPAERYAQIQADNARWREQVVNAGWGYAEIIPTEFQADSGDGLSQGIIGFVNNGKPRNPTDWGALRAWAWSASQVLTYLQTDSRVAADRISVHGHSRFGKAALVAMAFDNRFAAGFISSSGEGGAKLWRRNFGEQVGNLAGAGEYHWMAGNFVKYAGPKKVNDIPVDAHQLLALCAPRPVLVSVGSQGESAVDPKGMLLAAYHATPAYALFGEQGVTQNELPAVGNGLLAGKLAFRQHEGGHTPAPNWETFITFATRQWASPNRLK test_MD_idx006574 test +l-tryptophan OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O MNKHLLAKIALLSAVQLVTLSAFADVPLTPSQFAKAKSENFDKKVILSNLNKPHALLWGPDNQIWLTERATGKILRVNPESGSVKTVFQVPEIVNDADGQNGLLGFAFHPDFKNNPYIYISGTFKNPKSTDKELPNQTIIRRYTYNKSTDTLEKPVDLLAGLPSSKDHQSGRLVIGPDQKIYYTIGDQGRNQLAYLFLPNQAQHTPTQQELNGKDYHTYMGKVLRLNLDGSIPKDNPSFNGVVSHIYTLGHRNPQGLAFTPNGKLLQSEQGPNSDDEINLIVKGGNYGWPNVAGYKDDSGYAYANYSAAANKSIKDLAQNGVKVAAGVPVTKESEWTGKNFVPPLKTLYTVQDTYNYNDPTCGEMTYICWPTVAPSSAYVYKGGKKAITGWENTLLVPSLKRGVIFRIKLDPTYSTTYDDAVPMFKSNNRYRDVIASPDGNVLYVLTDTAGTVQKDDGSVTNTLENPGSLIKFTYKAK test_MD_idx003436 test +indole-3-acetamide OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O MDRRRFLVGLLGLGLARGQGLRVEEVVGGLEVPWALAFLPDGGMLIAERPGRIRLFREGRLSTYAELPVYHRGESGLLGLALHPRFPEAPYVYAYRTVAEGGLRNQVVRLRHLGERGVLDRVVLDGIPARPHGLHSGGRIAFGPDGMLYVTTGEVAERELAQDLASLGGKILRLTPEGEPAPGNPFLGRRGARPEVYSLGHRNPQGLAWHPKTGELFSSEHGPSGEQGYGHDEVNLIVPGGNYGWPRVVGRGNDPRYRDPLYFWPQGFPPGNLAFFRGDLYVAGLRGQALLRLVLEGERGRWRVLRVETALSGFGRLREVQVGPDGALYVTTSNRDGRGQVRPGDDRVLRLL test_MD_idx003471 test +d-glyceraldehyde N=c1nc(O)[nH]c(=N)[nH]1 MMSGEHTLKAVRGSFIDVTRTIDNPEEIASALRFIEDGLLLIKQGKVEWFGEWENGKHQIPDTIRVRDYRGKLIVPGFVDTHIHYPQSEMVGAYGEQLLEWLNKHTFPTERRYEDLEYAREMSAFFIKQLLRNGTTTALVFGTVHPQSVDALFEAASHINMRMIAGKVMMDRNAPDYLLDTAESSYHQSKELIERWHKNGRLLYAITPRFAPTSSPEQMAMAQRLKEEYPDTWVHTHLCENKDEIAWVKSLYPDHDGYLDVYHQYGLTGKNCVFAHCVHLEEKEWDRLSETKSSIAFCPTSNLYLGSGLFNLKKAWQKKVKVGMGTDIGAGTTFNMLQTLNEAYKVLQLQGYRLSAYEAFYLATLGGAKSLGLDDLIGNFLPGKEADFVVMEPTATPLQQLRYDNSVSLVDKLFVMMTLGDDRSIYRTYVDGRLVYERN test_WT_idx012225 test +nadp+ CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MALLTAAARLFGAKNASCLVLAARHASASSTNLKDILADLIPKEQARIKTFRQQHGNTVVGQITVDMMYGGMRGMKGLVYETSVLDPDEGIRFRGYSIPECQKMLPKAKGGEEPLPEGLFWLLVTGQIPTEEQVSWLSKEWAKRAALPSHVVTMLDNFPTNLHPMSQLSAAITALNSESNFARAYAEGIHRTKYWELIYEDCMDLIAKLPCVAAKIYRNLYREGSSIGAIDSKLDWSHNFTNMLGYTDAQFTELMRLYLTIHSDHEGGNVSAHTSHLVGSALSDPYLSFAAAMNGLAGPLHGLANQEVLVWLTQLQKEVGKDVSDEKLRDYIWNTLNSGRVVPGYGHAVLRKTDPRYTCQREFALKHLPHDPMFKLVAQLYKIVPNVLLEQGKAKNPWPNVDAHSGVLLQYYGMTEMNYYTVLFGVSRALGVLAQLIWSRALGFPLERPKSMSTDGLIKLVDSK test_WT_idx002228 test +delphinidin 3-o-glucoside CN(C)c1ccc(N=Nc2ccccc2C(=O)O)cc1 MSKLLVVKAHPLTKEESRSVRALETFLASYRETNPSDEIEILDVYAPETNMPEIDEELLSAWGALRAGAAFETLSENQQQKVARFNELTDQFLSADKVVIANPMWALNVPTRLKAWVDTINVAGKTFQYTAEGPKPLTSGKKALHIQSNGGFYEGKDFASQYIKAILNFIGVDQVDGLFIEGIDHFPDRAEELLNTAMTKATEYGKTF test_MD_idx004783 test +glyoxylate O=P(O)(O)OC[C@H]1O[C@H](O)[C@H](O)[C@@H]1O MRVVLIVLDSVGIGEMPDAHLYGDEGSNTIVNTAKAVSGLHLPNMAKLGLGNLDDIPGVEPVKPAEGIYGKMMEKSPGKDTTTGHWEIAGVILKKPFDLFPEGFPKELIEEFERRTGRKVIGNKPASGTEIIKELGPIHEKTGALIVYTSADSVFQIAAKKEIVPLEELYRYCEIARELLNEMGYKVARVIARPFTGEWPNYVRTPERKDFSLEPEGKTLLDVLTENGIPVYGVGKIADIFAGRGVTENYKTKDNNDGIDKTISLMKEKNHDCLIFTNLVDFDTKYGHRNDPVSYAKALEEFDARLPEIMHNLNEDDVLFITADHGCDPTTPSTDHSREMVPLLGYGGRLKKDVYVGIRETFADLGQTIADIFGVPPLENGTSFKNLIWE test_WT_idx013674 test +sisomicin O=C(O)[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O MRVLEEDLFPSTPGKVKIERAGAMNRQLHRCFASTSTMFLWALFLVAMTASYLSFQSFVDTSSKYFAASWGGLHWERQIRASAVPRRPPGSAAGAGMSVLVTGAAGFVGTHCSLALRRRGDGVVGVDNFNAYYDPSLKKARRALLASHGVFVVEGDINDGRLLAKLFDVVPFTHVLHLAAQAGVRYAMENPASYVHSNVAGLVTLLEACKDADPQPAIVWASSSSVYGLNDKVPFSERDRTDQPASLYAATKKAGEEITHTYNHIYGLSITGLRFFTVYGPWGRPDMAYFSFTRNILQGKPITVYRGKDHVDLARDFTYIDDIVKGCLASLETAGKSTGTGGKKRGPAPYRIFNLGNTSPVTVPNLVSILEKHLRVKAKKNVVEMPGNGDVPFTHANISLAREQLGYKPTTNLDVGLKKFVKWYLSYYGYTRGGSKNSRQ test_WT_idx013538 test +syringaldazine Cc1[nH]c(=N)[nH]c(=N)c1OCCCOc1cc(Cl)c(Cl)cc1Cl MQSTANYLWHTDDLLGQGATASVYKARNKKSGELVAVKVFNTTSYLRPREVQVREFEVLRKLNHQNIVKLFAVEETGGSRQKVLVMEYCSSGSLLSVLESPENAFGLPEDEFLVVLRCVVAGMNHLRENGIVHRDIKPGNIMRLVGEEGQSIYKLTDFGAARELDDDEKFVSVYGTEEYLHPDMYERAVLRKPQQKAFGVTVDLWSIGVTLYHAATGSLPFIPFGGPRRNKEIMYRITTEKPAGAIAGAQRRENGPLEWSYTLPITCQLSLGLQSQLVPILANILEVEQAKCWGFDQFFAETSDILQRVVVHVFSLSQAVLHHIYIHAHNTIAIFQEAVHKQTSVAPRHQEYLFEGHLCVLEPSVSAQHIAHTTASSPLTLFSTAIPKGLAFRDPALDVPKFVPKVDLQADYNTAKGVLGAGYQALRLARALLDGQELMFRGLHWVMEVLQATCRRTLEVARTSLLYLSSSLGTERFSSVAGTPEIQELKAAAELRSRLRTLAEVLSRCSQNITETQESLSSLNRELVKSRDQVHEDRSIQQIQCCLDKMNFIYKQFKKSRMRPGLGYNEEQIHKLDKVNFSHLAKRLLQVFQEECVQKYQASLVTHGKRMRVVHETRNHLRLVGCSVAACNTEAQGVQESLSKLLEELSHQLLQDRAKGAQASPPPIAPYPSPTRKDLLLHMQELCEGMKLLASDLLDNNRIIERLNRVPAPPDV test_WT_idx002711 test +o2 N[C@@H](C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CC[C@H]12)c1ccccc1 MMQRRHFLQKTLLALPIIFSGNLLTGCKTNLSDDYLPDDKITNNPNLLQNKLKEILPIWENKFNAKIGMTIIADNGELSSHRGNEYFPVNSTIKAFIASHILLLVDKEKLDLNEKIIIKESDLIEYSPVCKKYFDENKPISISELCEATITLSDNGSANILLDKIGGLTAFNQFLKEIGADMVLANNEPLLNRSHYGETSDTAKPIPYTKSLKALIVGNILSNQSKEQLITWLINDKVADNLLRKYLPKNWRIGDKTGTGSESKNIIAVIWNENNKPYFISLFITQPHDGKSLGFKNQKDEIMAQIGKEIYPFL test_WT_idx003559 test +maleate O=C(O)c1cccnc1C(=O)O MGLSDWELAAARAAIARGLDEDLRYGPDVTTLATVPASATTTASLVTREAGVVAGLDVALLTLNEVLGTNGYRVLDRVEDGARVPPGEALMTLEAQTRGLLTAERTMLNLVGHLSGIATATAAWVDAVRGTKAKIRDTRKTLPGLRALQKYAVRTGGGVNHRLGLGDAALIKDNHVAAAGSVVDALRAVRNAAPDLPCEVEVDSLEQLDAVLPEKPELILLDNFAVWQTQTAVQRRDSRAPTVMLESSGGLSLQTAATYAETGVDYLAVGALTHSVRVLDIGLDM test_WT_idx008957 test +adenosine 3'-phosphate O=C([O-])[C@]1(O)C[C@H](O)[C@@H](O)[C@H]([C@H](O)[C@H](O)COP(=O)([O-])[O-])O1 MKEIKLILTDIDGVWTDGGMFYDQTGNEWKKFNASDSAGIFWAHNKGIPVGILTGEKTEIVRRRAEKLKVDYLFQGVVDKLSAAEELCNELGINLEQVAYIGDDLNDAKLLKRVGIAGVPASAPFYIRRLSTIFLEKRGGEGVFREFVEKVLGINLEDFIAVIQ test_MD_idx006776 test +nad+ N[C@@H](CO)C(=O)O MKQIAFIGLGHMGAPMATNLLKAGYLLNVFDLVQSAVDGLVAAGASAARSARDAVQGADVVISMLPASQHVEGLYLDDDGLLAHIAPGTLVLECSAIAPTSARKIHAAARERGLAMLDAPVSGGTAGAAAGTLTFMVGGDAEALEKARPLFEAMGRNIFHAGPDGAGQVAKVCNNQLLAVLMIGTAEAMALGVANGLEAKVLAEIMRRSSGGNWALEVYNPWPGVMENAPASRDYSGGFMAQLMAKDLGLAQEAAQASASSTPMGSLALSLYRLLLKQGYAERDFSVVQKLFDPTQGQ test_MD_idx000201 test +5alpha-androstane-3alpha-ol-17-one N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O MSRVVITGVSGTIANRLEINDFVKNDKFFSLYIQALQVMSSVPPQENVRSFFQIGGIHGLPYTPWDGITGDQPFDPNTQWGGYCTHGSVLFPTWHRPYVLLYEQILHKHVQDIAATYTTSDKAAWVQAAANLRQPYWDWAANAVPPDQVIVSKKVTITGSNGHKVEVDNPLYHYKFHPIDSSFPRPYSEWPTTLRQPNSSRPNATDNVAKLRNVLRASQENITSNTYSMLTRVHTWKAFSNHTVGDGGSTSNSLEAIHDGIHVDVGGGGHMGDPAVAAFDPIFFLHHCNVDRLLSLWAAINPGVWVSPGDSEDGTFILPPEAPVDVSTPLTPFSNTETTFWASGGITDTTKLGYTYPEFNGLDLGNAQAVKAAIGNIVNRLYGASVFSGFAAATSAIGAGSVASLAADVPLEKAPAPAPEAAAQPPVPAPAHVEPAVRAVSVHAAAAQPHAEPPVHVSAGGHPSPHGFYDWTARIEFKKYEFGSSFSVLLFLGPVPEDPEQWLVSPNFVGAHHAFVNSAAGHCANCRSQGNVVVEGFVHLTKYISEHAGLRSLNPEVVEPYLTNELHWRVLKADGSVGQLESLEVSVYGTPMNLPVGAMFPVPGNRRHFHGITHGRVGGSRHAIV test_WT_idx001449 test +(s)-2-butanol O=C(O)C(=O)CC1(C(=O)O)C=CC(O)C=C1 MAFLADALSRVKPSATIAVSQKARELKAKGRDVIGLGAGEPDFDTPDNIKKAAIDAIDRGETKYTPVSGIPELREAIAKKFKRENNLDYTAAQTIVGTGGKQILFNAFMATLNPGDEVVIPAPYWVSYPEMVALCGGTPVFVPTRQENNFKLKAEDLDRAITPKTKWFVFNSPSNPSGAAYSHEELKALTDVLMKHPHVWVLTDDMYEHLTYGDFRFATPVEVEPGLYERTLTMNGVSKAYAMTGWRIGYAAGPLHLIKAMDMIQGQQTSGAASIAQWAAVEALNGPQDFIGRNKEIFQGRRDLVVSMLNQAKGISCPTPEGAFYVYPSCAGLIGKTAPSGKVIETDEDFVSELLETEGVAVVHGSAFGLGPNFRISYATSEALLEEACRRIQRFCAACR test_WT_idx009487 test +l-phenylalanine OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O MFQPLLDAYVESASIEKMASKSPPPLKIAVANWWGDEEIKEFKNSVLYFILSQRYTITLHQNPNEFSDLVFGNPLGSARKILSYQNAKRVFYTGENESPNFNLFDYAIGFDELDFNDRYLRMPLYYDRLHHKAESVNDTTAPYKLKDNSLYALKKPSHCFKEKHPNLCAVVNDESDPLKRGFASFVASNPNAPIRNAFYDALNSIEPVTGGGSVRNTLGYNVKNKNEFLSQYKFNLCFENTQGYGYVTEKIIDAYFSHTIPIYWGSPSVAKDFNPKSFVNVHDFKNFDEAIDYIKYLHTHKNAYLDMLYENPLNTLDGKAYFYQNLSFKKILAFFKTILENDTIYHDNPFIFCRDLNEPLVTIDDLRVNYDDLRVNYDDLRINYDDLRVNYDDLRINYDDLRVNYDDLRVNYDDLRINYDDLRVNYDDLRVNYERLLSKATPLLELSQNTTSKIYRKAYQKSLPLLRAIRRWVKKLGL test_WT_idx008656 test +d-glucarate C[C@H](N)C(=O)O MQKITVPTWAEINLDNLRFNLNNIKNLLEEDIKICGVIKADAYGHGAVEVAKLLEKEKVDYLAVARTAEGIELRQNGITLPILNLGYTPDEAFEDSIKNKITMTVYSLETAQKINEIAKSLGEKACVHVKIDSGMTRIGFQPNEESVQEIIELNKLEYIDLEGMFTHFATADEVSKEYTYKQANNYKFMSDKLDEAGVKIAIKHVSNSAAIMDCPDLRLNMVRAGIILYGHYPSDDVFKDRLELRPAMKLKSKIGHIKQVEPGVGISYGLTYTTTGKETIATVPIGYADGFTRIQKNPKVLIKGEVFDVVGRICMDQIMVRIDKDIDIKVGDEVILFGEGEVTAERIAKDLGTINYEVLCMISRRVDRVYMENNELVQINSYLLK test_MD_idx008568 test +h2o2 OCC(O)CO MTKIITSPSKFIQGPDELSRLSAYTERLGKKAFIIADDFVTGLVGKTVEESYAGKETGYQMALFGGECSKPEIERLCEMSKSEEADVVVGIGGGKTLDTAKAVGYYNNIPVIVAPTIASTNAPTSALSVIYKENGEFEEYLMLPLNPTFVIMDTKVIASAPARLLVSGMGDALATYFEARATKRANKTTMAGGRVTEAAIALAKLCYDTQILEGLKAKLAAEKHLVTEAVEKIIEANTYLSGIGFESGGLAAAHAIHNGLTVLEETHHMYHGEKVAFGTLAQLILEDAPKAEIEEVVSFCLSVGLPVTLGDLGVKELNEEKLRKVAELSCAEGETIYNMPFEVTPDLVYAAIVTADSVGRYYKEKWA test_MD_idx003120 test +ca2+ OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O MTSQSTTPLGNLEETPKPDIRFPSDFVWGVATASFQIEGSTTADGRGPSIWDTFCATPGKVENGDTGDPACDHYNRYRDDVALMRELGVGAYRFSIAWPRIQPEGKGTPVEAGLDFYDRLVDCLLEAGIEPWPTLYHWDLPQALEDAGGWPNRDTAKRFADYAEIVYRRLGDRITNWNTLNEPWCSAFLGYASGVHAPGRQEPAAALAAAHHLMLGHGLAAAVMRDLAGQAGRSVRIGVAHNQTTVRPYTDSEADRDAARRIDALRNRIFTEPLVKGRYPEDLIEDVAAVTDYSFVQDGDLKTISANLDMMGVNFYNPSWVSGNRENGGSDRLPDEGYSPSVGSEHVVEVDPGLPVTAMGWPIDPTGLYDTLTRLANDYPGLPLYITENGAAFEDKVVDGAVHDTERIAYLDSHLRAAHAAIEAGVPLKGYFAWSFMDSFEWALGYGKRFGIVHVDYESQTRTVKDSGWWYSRVMRNGGIFGQE test_MD_idx006966 test +methimazole CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MKKLIFLIVIALVLSACNSNSSHAKELNDLEKKYNAHIGVYALDTKSGKEVKFNSDKRFAYASTSKAINSAILLEQVPYNKLNKKVHINKDDIVAYSPILEKYVGKDITLKALIEASMTYSDNTANNKIIKEIGGIKKVKQRLKELGDKVTNPVRYEIELNYYSPKSKKDTSTPAAFGKTLNKLIANGKLSKENKKFLLDLMLNNKSGDTLIKDGVPKDYKVADKSGQAITYASRNDVAFVYPKGQSEPIVLVIFTNKDNKSDKPNDKLISETAKSVMKEF test_WT_idx003517 test +l-glutamate N[C@@H](Cc1ccccc1O)C(=O)O MSIGAEIDSLVPAPPGLNGTAAGYPAKTQKELSNGDFDAHDGLSLAQLTPYDVLTAALPLPAPASSTGFWWRETGPVMSKLLAKANYPLYTHYKYLMLYHTHILPLLGPRPPLENSTHPSPSNAPWRSFLTDDFTPLEPSWNVNGNSEAQSTIRLGIEPIGFEAGAAADPFNQAAVTQFMHSYEATEVGATLTLFEHFRNDMFVGPETYAALRAKIPEGEHTTQSFLAFDLDAGRVTTKAYFFPILMSLKTGQSTTKVVSDSILHLALKSEVWGVQTIAAMSVMEAWIGSYGGAAKTEMISVDCVNEADSRIKIYVRMPHTSLRKVKEAYCLGGRLTDENTKEGLKLLDELWRTVFGIDDEDAELPQNSHRTAGTIFNFELRPGKWFPEPKVYLPVRHYCESDMQIASRLQTFFGRLGWHNMEKDYCKHLEDLFPHHPLSSSTGTHTFLSFSYKKQKGVYMTMYYNLRVYST test_WT_idx009257 test +4-nitroso-n-phenylaniline OO MGTQPARKLRNRVFPHPHNHRKEKPMANDQVPASKCPVMHGANTTGQNGNLNWWPNALNLDILHQHDRKTNPMDDGFNYAEAFQQLDLAAVKQDLHHLMTDSQSWWPADWGHYGGLMIRMAWHAAGTYRIADGRGGAATGNQRFAPLNSWPDNVNLDKARRLLWPIKKKYGNKLSWGDLIILAGTMAYESMGLKVYGFAGGREDIWHPEKDIYWGAEKEWLASSDHRYGSEDRESLENPLAAVQMGLIYVNPEGVDGHPDPLCTAQDVRTTFARMAMNDEETVALTAGGHTVGKCHGNSKAELIGPEPEGADVVEQGLGWHNQNGKGVGRETMSSGIEGAWTTHPTQWDNGYFYMLFNHEWELKKSPAGAWQWEPVNIKEEDKPVDVEDPNIRHNPIMTDADMAMIKDPIYRQISERFYREPDYFAEVFAKAWFKLTHRDLGPKSRYLGPDVPQEDLIWQDPIPPVDYTLSEGEIKELEQQILASGLTVSELVCTAWDSARTFRSSDYRGGANGARIRLEPQKNWPGNEPTRLAKVLAVLENIQANFAKPVSLADLIVLGGGAAIAKAALDGGIEVNVPFLPGRGDATQAMTDAESFTPLEPIHDGYRNWLKQDYAVSPEELLLERTQLMGLTAPEMTVLIGGMRVLGTNHGGTKHGVFTDRVGVLSNDFFVNLTDMAYQWRPAGNNLYEIGDRQTGEVKWTATKVDLVFGSNSILRSYAEVYAQDDNREKFVRDFVAAWTKVMNADRFDLPRG test_WT_idx001171 test +l-tyrosine CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N=C(O)N3CCN=C3O)c3ccccc3)C(=O)N2[C@H]1C(=O)O MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGDCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGCMLKDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP test_WT_idx003739 test +3-dehydroquinate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MLESANQIIQTIEAAGGEAYIVGGAVRDMLLKREPGDYDLATSLLPEAVMHLFPVVIPTGLDHGTVTVVLDHVPFEVTTFRSESTYSDRRRPDEVTLGVSLEEDLTRRDFTINAMALKPTGLVDLFGGQADLATKVVRTVGRAEDRFDEDALRMIRAFRFMSQLEFTLDPETERAIENKKQHLSSVAVERIAIEFEKLLLGPGRKAALAAMRRTGIGHYMPHMNDVILHQLMLLPFNGVSPDDVWTLVLVAGLHPESLRAWKRSKKQEGRAKTFAPLVHEQTLSDWQRYRLSDEELDHLNQMTGYRHEGRASLPIRRLQDLTVNGRDMMDLGLRKHQIKEALHHLEQQVVHRQLDNEREILLKEVMNWKNQHGTGSSRH test_WT_idx010179 test +l-malate O=N[O-] MMKKMTGKTFALSALVAASFMAAGAMASDKTEPRNEVYKDKFKNQYNSWHDTAKSEELVDALEQDPNMVILWAGYAFAKDYKAPRGHMYAVTDVRNTLRTGAPKNAEDGPLPMACWSCKSPDVPRLIEEQGEDGYFKGKWAKGGPEVTNTIGCSDCHEKGSPKLRISRPYVDRALDAIGTPFSKASKQDKESMVCAQCHVEYYFEKKEDKKGFVKFPWDMGVTVDQMEVYYDGIEFSDWTHALSKTPMLKAQHPEYETWKMGIHGKNNVSCVDCHMPKVTSPEGKKFTDHKVGNPFDRFEETCATCHSQTKEFLVGVTNERKAKVKEMKLKAEEQLVKAHFEAAKAWELGATEAEMKPILTDIRHAQWRWDLAIASHGVAAHAPEEALRVLGTSVNKAADARVKLAQLLAKKGLTDPVAIPDISTKAKAQAVLGMDMEKMNAEKEAFKKDMLPKWDAEAKKREATYK test_WT_idx001978 test +atp C[C@@H](O)[C@@H](C)O MKAARFHGQKDIRIEEIPEPELRPGTVKLKVAWCGICGTDLHEYLEGPIFISAPGHPHPLSHENAPVTMGHEFSGTVEEVGEGVTDVEVGENVVVEPYFVCNECAPCKAGNYHLCTKMGFIGLAGGGGGLSEKVVVDRRWIHKIGNIPLDEAALIEPLSVAHHAVVRSGAESGNVAIVGGAGPIGLLVAAVLKGLGVTTIVTELSEARKAKALSSGVADYVIDPTTEDVKARVLELSGGIGADIGFECAGVNAVLDTMLDTVRPAGVVVNVSIWGKPATIDMQKLVLKEIDLRGTIAYVRDHEAVIKMVQDGVVDLAPFITGRIQLEELISEGFTTLIEHNDTAVKILVRS test_WT_idx005717 test +l-gln-l-gln OC1OC[C@H](O)[C@H](O)[C@H]1O MMLSLRPYELWFVTGSQHLYGEEALKQVEEHSRTIVNELNRDSVFPFPLVFKPIVTTPEEIRNICLEANASEQCAGVVTWMHTFSPAKMWIGGLLELRKPLLHLHTQFNRDIPWDSIDMDFMNLNQSAHGDREYGFIGARMGVARKVVVGHWEDPEVRERLAKWMRTAVAFAESRHLKVARFGDNMREVAVTEGDKVGAQIQFGWSINGYGIGDLVQSIRDVSEQSVNELLDEYAELYDIVPAGRQDGPVRESIREQARIELGLKAFLQDGNFTAFTTTFEDLHGMKQLPGLAVQRLMAEGYGFGGEGDWKTAALVRLMKVMADGKGTSFMEDYTYHFEPGNEMILGAHMLEVCPTIAATRPRIEVHPLSIGGKEDPARLVFDGGEGAAVNASLIDLGHRFRLIVNEVDAVKPEYDMPKLPVARILWKPRPSLRDSAEAWILAGGAHHTCFSFAVTAEQLEDFAEMTGIECVVINEHTSVSSFKNELRWNEVFWRGR test_WT_idx013619 test +propanoyl-coa CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)[O-] MAGKRDTSKDGLGNKIQTLVLTNFKGLWQLLQSNEFIKRKVNKTLLNSLIYKIPTRPNAYSMMTLDEHIPDTNIPKKTDTYTSWESLNDRTYTGRHLPPDPKLNAEGNLPKVEDLAILFRKRDGKTIYSGKSTMLFPYWVQWFTDSFLRLNHYNKLKNTSNHEIDLCNVYGLTRKQTHLLRSFQGGKLKTQKLKRQDGVEEEYPLFYYADPAQDKVKPEFEGLYEPINDEKRQPIDKKQYMFAMGVERANVQIGYVMLNTLCFREHNRLCDELARNYPDWDDERLFQTSRNILMAIILKIIMEEYINHITPYHFKLFADPEAFTKESWHRPNYMAIEFDFVYRWHSAIPETFNYNGKPTHIVTSLWNNKMFIDQGLGALMEETCSQPGTKIGLFNTPDILVELTELPSIRLGRQLQLASYNDYRELCGFPRVTRFEQVTGNEFAQEKLKELYGHVDKIEFFVGLYAEDGRENSTIPALVARLIGIDAFSQALTNPLLSPNIFNKETFSPVGWEILQNTKTVSDLVNRNVPPSGKKYKVTFDL test_WT_idx006630 test +6-methyltetrahydropterin CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C MLLLGLLLLLPLLAGARLLWNWWKLRSLHLPPLAPGFLHLLQPDLPIYLLGLTQKFGPIYRLHLGLQDVVVLNSKRTIEEAMVKKWADFAGRPEPLTYKLVSRNYPDLSLGDYSLLWKAHKKLTRSALLLGIRDSMEPVVEQLTQEFCERMRAQPGTPVAIEEEFSLLTCSIICYLTFGDKIKDDNLMPAYYKCIQEVLKTWSHWSIQIVDVIPFLRFFPNPGLRRLKQAIEKRDHIVEMQLRQHKESLVAGQWRDMMDYMLQGVAQPSMEEGSGQLLEGHVHMAAVDLLIGGTETTANTLSWAVVFLLHHPEIQQRLQEELDHELGPGASSSRVPYKDRARLPLLNATIAEVLRLWPVVPLALPHRTTRPSSISGYDIPEGTVIIPNLQGAHLDETVWERPHEFWPDRFLEPGKNSRALAFGCGARVCLGEPLARLELFVVLTRLLQAFTLLPSGDALPSLQPLPHCSVILKMQPFQVRLQPRGMGAHSPGQSQ test_MD_idx003736 test +d-arabinose 5-phosphate Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O MSSLDINEQRALIKSAHRYISEKLEDHFSSEFLPKALVICGSGLSGISTKIADEPKPLILSYSTIPGFKVSTVPGHSGELIFGYMNGAPVVLMNGRLHSYEGHSLAETVHPIRALHLLGSINVLIVTNAAGGINASFKAGDLMCVYDHINFPGLCGFHPLRGANFDEFGPRFLATSDAYDLELRKLLFSKKKELNIERKIHEGTYSYVHGPTFESRAESRFLRLAGTDAVGMSTVPEVVTARHCGWRVLALSLITDECVVDPPASAHDENPVPIQEGKATHEEVLENSAKASKDVQELIFSVVAEI test_MD_idx005425 test +3-fluoro-d-glucose N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MEFSLLLLLAFLAGLLLLLFRGHPKAHGRLPPGPSPLPVLGNLLQMDRKGLLRSFLRLREKYGDVFTVYLGSRPVVVLCGTDAIREALVDQAEAFSGRGKIAVVDPIFQGYGVIFANGERWRALRRFSLATMRDFGMGKRSVEERIQEEARCLVEELRKSKGALLDNTLLFHSITSNIICSIVFGKRFDYKDPVFLRLLDLFFQSFSLISSFSSQVFELFPGFLKHFPGTHRQIYRNLQEINTFIGQSVEKHRATLDPSNPRDFIDVYLLRMEKDKSDPSSEFHHQNLILTVLSLFFAGTETTSTTLRYGFLLMLKYPHVTERVQKEIEQVIGSHRPPALDDRAKMPYTDAVIHEIQRLGDLIPFGVPHTVTKDTQFRGYVIPKNTEVFPVLSSALHDPRYFETPNTFNPGHFLDANGALKRNEGFMPFSLGKRICLGEGIARTELFLFFTTILQNFSIASPVPPEDIDLTPRESGVGNVPPSYQIRFLAR test_WT_idx001381 test +l-glutamate C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O MDTSLAEEVQQTMATLAPNRFFFMSPYRSFTTSGCFARFDEPAVNGDSPDSPFQQKLAALFADAKAQGIKNPVMVGAIPFDPRQPSSLYIPESWQSFSRQEKQASARRFTRSQSLNVVERQAIPEQTTFEQMVARAAALTATPQVDKVVLSRLIDITTDAAIDSGVLLERLIAQNPVSYNFHVPLADGGVLLGASPELLLRKDGERFSSIPLAGSARRQPDEVLDREAGNRLLASEKDRHEHELVTQAMKEVLRERSSELHVPSSPQLITTPTLWHLATPFEGKANSQENALTLACLLHPTPALSGFPHQAATQVIAELEPFDRELYGGIVGWCDSEGNGEWVVTLRCAKLRENQVRLFAGAGIVPASSPLGEWRETGVKLSTMLNVFGLH test_MD_idx008912 test +all-trans-retinal O=C[C@H](O)[C@H](O)CO MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT test_WT_idx000214 test +1-deoxy-d-xylulose 5-phosphate N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MTKLHFDTAEPVKITLPNGLTYEQPTGLFINNKFMKAQDGKTYPVEDPSTENTVCEVSSATTEDVEYAIECADRAFHDTEWATQDPRERGRLLSKLADELESQIDLVSSIEALDNGKTLALARGDVTIAINCLRDAAAYADKVNGRTINTGDGYMNFTTLEPIGVCGQIIPWNFPIMMLAWKIAPALAMGNVCILKPAAVTPLNALYFASLCKKVGIPAGVVNIVPGPGRTVGAALTNDPRIRKLAFTGSTEVGKSVAVDSSESNLKKITLELGGKSAHLVFDDANIKKTLPNLVNGIFKNAGQICSSGSRIYVQEGIYDELLAAFKAYLETEIKVGNPFDKANFQGAITNRQQFDTIMNYIDIGKKEGAKILTGGEKVGDKGYFIRPTVFYDVNEDMRIVKEEIFGPVVTVAKFKTLEEGVEMANSSEFGLGSGIETESLSTGLKVAKMLKAGTVWINTYNDFDSRVPFGGVKQSGYGREMGEEVYHAYTEVKAVRIKL test_WT_idx001571 test +nadph CC(=O)c1ccc([N+](=O)[O-])cc1 MNSKQQTVRLSDGHFIPVLGFGTYAPREVPKSKALEATKIAIDAGFRHIDSAAVYQNEKEVGLAIRSKIADGTVKREDIFYTSKVWCTFNHPERVQVCLEQSLKQLQLEYVDLYLIHFPMALKPEEDLKAKDENEKLLFDVVDICDTWKAMEKCKDAGLAKSIGVSNFNRRQLEKILNKPGLKHRPVCNQVECHPYLNQRKLLDFCKSKDIVLVAYSALGSHRETRCVDKSLPVLLADPVLCAIAKKYNWTPALIALRYQLERGVVVLAKSFTEKRIKENMQVFEFQLTSEDMKVLDGLNKNIRYMSGSRFQGHPDFPFLDEY test_WT_idx000886 test +dump C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MNEKNIKHSQNFITSKHNIDKIMTNIRLNEHDNIFEIGSGKGHFTLELVQRCNFVTAIEIDHKLCKTTENKLVDHDNFQVLNKDILQFKFPKNQSYKIFGNIPYNISTDIIRKIVFDSIADEIYLIVEYGFAKRLLNTKRSLALFLMAEVDISILSMVPREYFHPKPKVNSSLIRLNRKKSRISHKDKQKYNYFVMKWVNKAYKKIFTKNQFNNSLKHAGIDDLNNISFEQFLSLFNSYKLFNK test_MD_idx004862 test +n1-acetylspermidine C[C@@H](O)[C@H](N)C(=O)O MTEFELPPKYITAANDLRSDTFTTPTAEMMEAALEASIGDAVYGEDVDTVRLEQTVARMAGKEAGLFCVSGTLSNQIAIRTHLMQPPYSILCDYRAHVYTHEAAGLAILSQAMVVPVVPSNGDYLTLEDIKSHYVPDDGDIHGAPTRLISLENTLHGIVYPLEELVRIKAWCMENGLKLHCDGARIWNAAAQSGVPLKQYGEIFDSISICLSKSMGAPIGSVLVGNLKFVKKATHFRKQQGGGIRQSGMMARMALVNINNDWKSQLLYSHSLAHELAEYCEAKGIPLESPADTNFVFINLKAARMDPDVLVKKGLKYNVKLMGGRVSFHYQVTRDTLEKVKLAISEAFDYAKEHPFDCNGPTQIYRSESTEVDVDGNAIREIKTYKY test_WT_idx012820 test +nicotinamide nucleotide OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O MKFSSVFRAVPLLSSLLFPVVSAQTGAYYTDADTGIKFWQYTIPTAQTTGGFQFGLALPGEAGGTNDEYIGHLVGSRQDGAGWSGISHGGGMTSALLLLAWVDGETIKTSFRYASGYTTPEIYTGNATLSEISHSINETHFSLIYRCQWCWAWDHNGATGAQLPTGQVEVIGWVQANDSPSPVDDAAGTIVQHDNGMGQYGHVVASARNTAYSTWASSATGTVPTSTAAPNVTSTATATSAPVASCTATNVPTDTYDYIIVGAGAGGIPLADKLSEAGKSVLLIERALLPPGRWVEGDMPFTNWRPSWLDGTNLTRFDVPGLCNQIWVDSANIACNDIDQMAGCLLGGGTAVNAALWWKAPAVDWDYNFPTGWKSADMQPAVDRVFEVIPGTDHPSKDGKLYYQQGFNVLSNALAAGNWKQVTANESPDSKNKTFAHAPFMYANGERGGPMATYLVNAAARNNFKLVMNTSVRRVVRNGGHVTGVEVQSNGDGGLCGTVNVTASSGRVILSAGTFGSTKILFRSGIGPEEQLKVVNASTVDGDTMIADSQWINLPVGHNLDDHTNTDLQITHKNVSFYDFYGAWKAPIASDEESYMNDRTGILTTSAPNIGPVMWDQITGSDGITRQIQWTARVEGDTNTSMTISQYLGRGSTSRGVLSITSGLTMQVSTVPYLRTDEDKAAVIQGIKNLQAALSKDPNIVFTQPPANTTVEDFVNDMPVTTSKRRANHWMGTAKMGTDSGLVGGTSVVDTNTRVYGTDNLYVVDASIFPGMVATNPSALIVAVAEKAAEKILASEPAEAVQKYYQCGGRNWTGSRHCAEGLTCASYEGNADYMQCI test_WT_idx006256 test +glycerone phosphate N=c1ccn([C@H]2CC[C@@H](CO)O2)c(O)n1 MKNTDPVANTKIYLATSFFNEEQRARIPQALAQLEANPTVGVVHQPFDFQYKDARVDSDPAGVFGSLEWQIATYNNDLNAVGTSDVCVALYDMDQIDEGICMEIGMFVALHKPIVLLPFTKKDKSAYEANLMLARGVTTWLEPNDFSPLKDFNFNHPMAQPFPPFKVF test_WT_idx008999 test +gdpmannose O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MNLTIIGSGYVGLVTGACLADIGHDVFCLDVDQAKIDILNDGGVPIHEPGLKEVIARNRSAGRLRFSTDIEAAVAHGDVQFIAVGTPPDEDGSADLQYVLAAARNIGRYMTGFKVIVDKSTVPVGTAERVRAAVAEELAKRGGDQMFSVVSNPEFLKEGAAVDDFTRPDRIVIGCDDDVPGERARELMKKLYAPFNRNHERTLYMDVRSAEFTKYAANAMLATRISFMNELANLADRFGADIEAVRRGIGSDPRIGYHFLYAGCGYGGSCFPKDVEALIRTADEHGQSLQILKAVSSVNATQKRVLADKIVARFGEDLSGRTFALWGLAFKPNTDDMREAPSRELIAELLSRGARVAAYDPVAQQEARRVIALDLADHPSWLERLTFVDDEAQAARDADALVIVTEWKAFKSPDFVALGRLWKTPVIFDGRNLYEPETMSEQGIEYHPIGRPGSRQAVAARVPGAARASA test_WT_idx005224 test +sucrose CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O MADTFTQRYALVTGANKGIGFEICRQLASKGIVVILASRDEKRGLEARERLLKESRSISDGDVVFHQLDVVDPASVVVVADFIKTKFGRLDILVNNAGVSGVEIEGDISVFQEYAEANLNIIAAKGAQAHPFHPKTNGKLIETLKDAKECIETNY test_WT_idx005140 test +mn2+ N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2 MEPVSSWGNTSLVSVDPEIHDLIEKEKRRQCRGIELIASENFTSFAVIEALGSALTNKYSEGIPGNRYYGGNEFIDEIENLCRSRALEAFHCDPAAWGVNVQPYSGSPANFAAYTALLQPHDRIMGLDLPSGGHLTHGYYTSGGKKISATSIYFESLPYKVNFTTGYIDYDKLEEKALDFRPKLLICGGSAYPRDWDYARFRAIADKVGALLLCDMAHISGLVAAQEAANPFEYCDVVTTTTHKSLRGPRAGMIFYRKGPKPPKKGQPEGAVYDFEDKINFAVFPALQGGPHNHQIGALAVALKQANTPGFKVYAKQVKANAVALGNYLMSKGYQIVTNGTENHLVLWDLRPLGLTGNKVEKLCDLCSITLNKNAVFGDSSALAPGGVRIGAPAMTSRGLVEKDFEQIGEFLSRAVTLTLDIQKTYGKLLKDFNKGLVNNKDLDQLKADVEKFSASYEMPGFLMSEMKYKD test_WT_idx002125 test +d-mannitol O=C=O MEKVTNSDLKSSVDGGVVDVYGEDSATIEHNITPWSLSVSSGYSLLRDPRYNKGLAFTEKERDTHYLRGLLPPVVLDQKLQEKRLLNNIRQYQFPLQKYMALTELQERNERLFYKLLIDNVEELLPIVYTPTVGEACQKFGSIFRRPQGLFISLKDKGKILDVLKNWPERNIQVIVVTDGERILGLGDLGCQGMGIPVGKLALYSALGGVRPSACLPVTIDVGTNNEKLLNDEFYIGLRQKRATGQEYSELLNEFMSAVKQNYGEKVLIQFEDFANHNAFELLAKYSDTHLVFNDDIQGTASVVLAGLVSAQKLTNSPLAEHTFLFLGAGEAGTGIAELIALYMSKQMNASVEESRKKIWLVDSKGLIVNSRKDSLQDFKKPWAHEHEPVKDLLGAIKAIKPTVLIGSSGVGRSFTKEVIEAMSSINERPLIMALSNPTTQSECTAEEAYTWSKGRAIFASGSPFDPVEYEGKVFVSTQANNAYIFPGFGLGLVISGAIRVHDDMLLAAAEALAGQVSKENYEKGMIYPSFSSIRKISAQIAANVATKAYELGLAGRLPRPKDIVKCAESSMYSPTYRLYR test_WT_idx000756 test +fad O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O MVKIVTVKTQAYQDQKPGTSGLRKRVKVFQSSANYAENFIQSIISTVEPAQRQEATLVVGGDGRFYMKEAIQLIARIAAANGIGRLVIGQNGILSTPAVSCIIRKIKAIGGIILTASHNPGGPNGDFGIKFNISNGGPAPEAITDKIFQISKTIEEYAVCPDLKVDLGVLGKQQFDLENKFKPFTVEIVDSVEAYATMLRSIFDFSALKELLSGPNRLKIRIDAMHGVVGPYVKKILCEELGAPANSAVNCVPLEDFGGHHPDPNLTYAADLVETMKSGEHDFGAAFDGDGDRNMILGKHGFFVNPSDSVAVIAANIFSIPYFQQTGVRGFARSMPTSGALDRVASATKIALYETPTGWKFFGNLMDASKLSLCGEESFGTGSDHIREKDGLWAVLAWLSILATRKQSVEDILKDHWQKYGRNFFTRYDYEEVEAEGANKMMKDLEALMFDRSFVGKQFSANDKVYTVEKADNFEYSDPVDGSISRNQGLRLIFTDGSRIVFRLSGTGSAGATIRLYIDSYEKDVAKINQDPQVMLAPLISIALKVSQLQERTGRTAPTVIT test_WT_idx004457 test +nad+ O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 MAFPAGFGWAAATAAYQVEGGWDADGKGPCVWDTFTHQGGERVFKNQTGDVACGSYTLWEEDLKCIKQLGLTHYRFSLSWSRLLPDGTTGFINQKGIDYYNKIIDDLLKNGVTPIVTLYHFDLPQTLEDQGGWLSEAIIESFDKYAQFCFSTFGDRVKQWITINEANVLSVMSYDLGMFPPGIPHFGTGGYQAAHNLIKAHARSWHSYDSLFRKKQKGMVSLSLFAVWLEPADPNSVSDQEAAKRAITFHLDLFAKPIFIDGDYPEVVKSQIASMSQKQGYPSSRLPEFTEEEKKMIKGTADFFAVQFYTTRLIKYQENKKGELGILQDAEIEFFPDPSWKNVDWIYVVPWGVCKLLKYIKDTYNNPVIYITENGFPQSDPAPLDDTQRWEYFRQTFQELFKAIQLDKVNLQVYCAWSLLDNFEWNQGYSSRFGLFHVDFEDPARPRVPYTSAKEYAKIIRNNGLEAHL test_MD_idx001799 test +dctp Oc1nc(O)c2nc(O)[nH]c2n1 MSAVKAARYGKDNVRVYKVHKDEKTGVQTVYEMTVCVLLEGEIETSYTKADNSVIVATDSIKNTIYITAKQNPVTPPELFGSILGTHFIEKYNHIHAAHVNIVCHRWTRMDIDGKPHPHSFIRDSEEKRNVQVDVVEGKGIDIKSSLSGLTVLKSTNSQFWGFLRDEYTTLKETWDRILSTDVDATWQWKNFSGLQEVRSHVPKFDATWATAREVTLKTFAEDNSASVQATMYKMAEQILARQQLIETVEYSLPNKHYFEIDLSWHKGLQNTGKNAEVFAPQSDPNGLIKCTVGRSSLKSKL test_WT_idx007921 test +5beta-androstane-3alpha,17beta-diol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSSPAQPAVPAPLANLKIQHTKIFINNEWHDSVSGKKFPVLNPATEEVICHVEEGDKADVDKAVKAARQAFQIGSPWRTMDASERGRLLNKLADLMERDRLLLATIEAINGGKVFANAYLSDLGGSIKALKYCAGWADKIHGQTIPSDGDIFTFTRREPIGVCGQIIPWNFPLLMFIWKIGPALSCGNTVVVKPAEQTPLTALHMASLIKEAGFPPGVVNIVPGYGPTAGAAISSHMDVDKVAFTGSTQVGKLIKEAAGKSNLKRVTLELGGKSPCIVFADADLDIAVEFAHHGVFYHQGQCCVAASRIFVEESVYDEFVRKSVERAKKYVLGNPLTQGINQGPQIDKEQHDKILDLIESGKKEGAKLECGGGRWGNKGFFVQPTVFSNVTDEMRIAKEEIFGPVQQIMKFKSIDDVIKRANNTTYGLAAGVFTKDLDRAITVSSALQAGVVWVNCYMILSAQCPFGGFKMSGNGRELGEHGLYEYTELKTVAMKISQKNS test_WT_idx001544 test +cyclohexanol CNC(=N)N.Cl MSQNLFNVEDYRKLRQKRLPKMVYDYLEGGAEDEYGVKHNRDVFQQWRFKPKRLVDVSRRSLQAEVLGKRQSMPLLIGPTGLNGALWPKGDLALARAATKAGIPFVLSTASNMSIEDLARQCDGDLWFQLYVIHREIAQGMVLKALHTGYTTLVLTTDVAVNGYKERDLHNRFKIPMSYSAKVVLDGCLHPRWSLDFVRHGMPQLANFVSSQTSSLEMQAALMSRQMDASFNWEALRWLRDLWPHKLLVKGLLSAEDADRCIAEGADGVILSNHGGGQLDCAISPMEVLAQSVAKTGKPVLIDSGFRRGSDIVKALALGAEAVLLGRATLYGLAARGETGVDEVLTLLKADIDRTLAQIGCPDITSLSPDYLQNEGVTNTAPVDHLIGKGTHA test_MD_idx000365 test +glycol CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFKVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDPHK test_MD_idx000392 test +2-phospho-d-glycerate CCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MAENNNHLDEAVVDEAQREQDVEVEEEVEEEEEEEEEEEEEAVVEDVKATLADGPAEKSPKVAPKQTKRKGRRVKHRASVTTRLIGNLQREAQSKSSWVVGLLFFKSDPGFEAVRETVGKRLLQIPRFRSKLTARRFPAKMEFVELDDDEIDMDYHFRQAFQDRTATLDEVDEFVGSMFDGFNHPMDKPLWQITYIPKLEDGRAVLITNISHIVGDGIAQVEVLMRLLDPVKESKGEKVQKPRTGANKKRKPPALGPFTKAKVFMGGVWEGFFSVISSPDKKNTLRLKDVNKPSPTKRCTFSETIPLDKVKELKNMYEGATLNDVLVTLLTLTLRAYFREVGDKGALRNKVRAQFPINIRSKSEGPFRNDNPRNKFTYGFMPFHVSGNRDASATFWRTKRTLDKIKSSPSPVVQHQVGKVISNIMPLKALNAQLLNLAAKATAQVSNVPGPQDAVTVAGTEVDDMRFLLYSPLSFYVGLLTYNGNLSASFCIDSALADPRLISKHWLPEFEKFYAHAKEAAGESGLIRKPRSCLDCL test_WT_idx008428 test +deamino-nad+ OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O MFGRFLLALLPLVGSVLSQSGSSYTDPDNGFVFNGITDPVYGVTYGVVFPEPSSSGTYPDEFIGEIVAPLTAEWIGVSFGGAMLDCLLLVAWPNQNSIVASTRYATDYVQPTEYDGPVLTTLPSSYVNSTHWKYVYRCQNCTTWQGGGISLGGTGVLAWAYSNVGVDDPSDPESNFLEHTDFGFFGENFGQTENANYNNYVNGNPGTPTSTPPTTSPTGPTTTSPASPPTASATPYDYIIVGAGAGGIIAADRLSQNNKKVLLLERGGPSTGETGGTYVADWAEGTNLTKFDIPGLFESMFDDPDPWYWCSDVTFYAGCLLGGGTSVNGALYWYPTDTDFSTARGWPSSWSNHQAYTNAMTQRLPSTDHPSTDGERYLEQSAQVAMQLLNAQGYYQATINDSPDSKDHVYGYSAFDFINGKRGGVVATYLQTANQRSNFVYKDYTLVSSVVRNGSQILGVQTNNTAIGPNGFIPLNPNGRVILSAGSFGTPRILFQSGIGPTDMLQTVQQNAAVAANMPSESDWINLPVGMNVSDNPSINLVFTHPSIDAYDNWADVWTDPRPADAAQYLASQSGVFAGASPKLNFWRDYEGSDGIQRSAQGTVRPGAASVNTTLPYNASQIFTITVYLSSGITSRGRIGVTAGLNAVALENPWLTDPVDKVVLIQALEDVISTLPSVPDLTMITPDSGMTLEEYVDLYDPSTMCSNHWVGSAKMGTSSDTAVVDENAKVFNTDNLFVIDASIVPSLPVGNPHGTVMSAAEQAVANILALSGGP test_WT_idx006265 test +l-galactose 1-phosphate COc1ccccc1O MAFRTGFSAFISLSLALGALAAIGPVADLHITDANVSPDGFTRPAVLAGGTFPGPLITGKQGDNFQINVIDELTDATMLKSTSIHWHGIFQKGTNWADGPSFVNQCPITTGNSFLYDFSVPDQTGTYWYHSHLSTQYCDGLRGALVIYDDNDPHKDLYDVDDETTVITLADWYHTQARLITGVPVSDATLINGLGRYLNGPTDAPLAVITVDQGKRYRFRLVSISCDPNFVFSIDNHSMTVIEVDAVNSQPLVVDSIQIFAAQRYSFILNANQSVGNYWIRANPNLGNTGFTNGINSAILRYNGAPVAEPNTTQTASTNPLNEVNLHPLVPTPVPGTPQPGGVDVVQNLVLGFSGGKFTINGVAFSPPTVPVLLQILSGTTTAQDLLPTGSIIELPLGKTVELTLAAGVLGGPHPFHLHGHTFHVVRSAGQTTPNYVDPILRDTVNTGAAGDNVTIRFTTDNPGPWFLHCHIDWHLEAGFAVVFAEGLNQTNAANPTPDAWNNLCDLYNALPAGDQ test_WT_idx006389 test +atp C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MAASYEEERDIQKNYWIEHSADLTVEAMMLDSRASDLDKEERPEVLSLLPPYEGKSVLELGAGIGRFTGELAQKAGELIALDFIDNVIKKNESINGHYKNVKFMCADVTSPDLKITDGSLDLIFSNWLLMYLSDKEVELLAERMVGWIKVGGYIFFRESCFHQSGDSKRKSNPTHYREPRFYSKVFQECQTRDAAGNSFELSMIGCKCIGAYVKNKKNQNQICWIWQKVSSENDRGFQRFLDNVQYKSSGILRYERVFGQGFVSTGGLETTKEFVEKMNLKPGQKVLDVGCGIGGGDFYMAEKFDVHVVGIDLSVNMISFALERAIGLSCSVEFEVADCTTKHYPDNSFDVIYSRDTILHIQDKPALFRTFFKWLKPGGKVLISDYCRSPKTPSAEFSEYIKQRGYDLHDVQAYGQMLKDAGFTDVIAEDRTDQFMQVLKRELDRVEKEKEKFISDFSKEDYDDIVGGWKSKLERCASDEQKWGLFIANKN test_WT_idx008021 test +mandelonitrile CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccccc1 MASSPASLVFKVHRREPELIKPAKPTPHEFKLLSDIDDQEGLRFHIPVIQFYRHNPSVQGKDPVKVIREAIAKTLVFYYPFAGRLREGQNRKLMVECTGEGILFIEADADVTLEQFGDALQPPFPCLEELIFDVPGSSGVLNCPLLLIQVTRLKCGGFIFGLRLNHTMSDASGIVQFMAAVGEMARGATTPSVPAVWERHVLNARNPPRVTCIHREYEEVADTNGTIIPLDDMAHRSFFFGPSEISALRKLIPPHLSRCSTFEILTACLWKCRTIALQPDPTEEMRIICIVNAREKFNPPLPTGYYGNGFAFPVAVATAGELSEKPFGYALELVRKAKADVTEEYMRSVASLMVTKGRPHFTVVRAYLVSDLRSAGFEVVDFGWGNAIYGGAAKGGVGAIPGVASFLIPFKNKKGENGIVVPFCLPAPAMERFVEELDGMLKGQLQSGQTHSKFIASSL test_WT_idx008276 test +penicillin g O=C1N=C(O)C2(O)NC(O)=NC2=N1 MSTLSTHILDISTGTPAEGVTVSLSREGETLANLVTNAQGKIATFSAAPLPAGRYCLTAETGAWFARAGRESVFTRAQIDFVIGEAAEDHFHLPFLIAPGGWSTYRGS test_MD_idx007405 test +1-chloro-2,4-dinitrobenzene C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O MDPKHQRVTLNDGHSIPVLGFGTYAPDEVPKSEAGEAAKIAIDVGFRHIDTAHAYQNEEEVGLAIRSKIADGTVKREDVFCTTKLWCTFFRPELVRKGLEQSLRKLQLDYVDLYLMHYPIAMKPGEEMFPTDEHGKTISDTVDICATWEAMEKCKDAGLAKSIGVSNFNHKQLEKILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSKDIVLVAYSALGSSRDPKWVDQSSPVLLEDPVIGALAKKHKQSPALIALRYQLQRGVVVLAKSFIEREIKENIKVFGFQLSSEDMKALDGLNQNLRYCPAHFYIGHPHYPFSDEY test_WT_idx005331 test +dimethylallyl diphosphate O=C([O-])[C@H](O)CO MSLVVFPFKHEHPEVLLHNVRVAAAHPRVHEVLCIGYERDQTYEAVERAAPEISRATGTPVSVRLQERLGTLRPGKGDGMNTALRYFLEETQWERIHFYDADITSFGPDWITKAEEAADFGYGLVRHYFPRASTDAMITWMITRTGFALLWPHTELSWIEQPLGGELLMRREVAAMLYEDERVRRRSDWGIDTLYTFVTVQQGVSIYECYIPEGKAHRLYGGLDDLRTALVECFAAIQSLQHEVVGQPAIHRQEHPHRVPVHIAERVGYDVEATLHRLMQHWTPRQVELLELFTTPVREGLRTCQRRPAFNFMDEMAWAATYHVLLEHFQPGDPDWEELLFKLWTTRVLNYTMTVALRGYDYAQQYLYRMLGRYRYQAALENGRGHPVPPRAALSTA test_MD_idx005351 test +4-hydroxypropiophenone O=C([O-])C1=C(C[n+]2ccccc2)CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MMKGWIKCGLAGAVVLMASFWGGSVRAAGMSLTQVSGPVYVVEDNYYVQENSMVYFGAKGVTVVGATWTPDTARELHKLIKRVSSKPVLEVINNNYHTDRAGGNAYWKSIGAKVVSTRQTRELMKSDWAEIVAFTRKGLPEYPDLPLVLPNVVHDGDFTLQEGKLRAFYAGPAHTPDGIFVYFPDEQVLYGNCILKEKLGNLSFADVKAYPQTLERLKAMKLPIKTVVGGHDSPLHGPELIDHYEALIKAATHS test_WT_idx003524 test +cephaloridine N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MLLFETVREMGHEQVLFCHSKNPEIKAIIAIHDTTLGPAMGATRILPYINEEAALKDALRLSRGMTYKAACANIPAGGGKAVIIANPENKTDDLLRAYGRFVDSLNGRFITGQDVNITPDDVRTISQETKYVVGVSEKSGGPAPITSLGVFLGIKAAVESRWQSKRLDGMKVAVQGLGNVGKNLCRHLHEHDVQLFVSDVDPIKAEEVKRLFGATVVEPTEIYSLDVDIFAPCALGGILNSHTIPFLQASIIAGAANNQLENEQLHSQMLAKKGILYSPDYVINAGGLINVYNEMIGYDEEKAFKQVHNIYDTLLAIFEIAKEQGVTTNDAARRLAEDRINNSKRSKSKAIAA test_WT_idx007510 test +nadh CC(=O)OCC(F)(F)F MAKLIALTLLGMGLALFRNHQSSYQTRLNALREVQPVELPNCNLVKGIETGSEDLEILPNGLAFISSGLKYPGIKSFNPNSPGKILLMDLNEEDPTVLELGITGSKFDVSSFNPHGISTFTDEDNAMYLLVVNHPDAKSTVELFKFQEEEKSLLHLKTIRHKLLPNLNDIVAVGPEHFYGTNDHYFLDPYLQSWEMYLGLAWSYVVYYSPSEVRVVAEGFDFANGINISPDGKYVYIAELLAHKIHVYEKHANWTLTPLKSLDFNTLVDNISVDPETGDLWVGCHPNGMKIFFYDSENPPASEVLRIQNILTEEPKVTQVYAENGTVLQGSTVASVYKGKLLIGTVFHKALYCEL test_WT_idx010387 test +nadp+ [Mg+2] MATSTETISSLAQPFVHLENPINSPLVKETIRPRNDTTITPPPTQWSYLCHPRVKEVQDEVDGYFLENWKFPSFKAVRTFLDAKFSEVTCLYFPLALDDRIHFACRLLTVLFLIEDVLEHMSFADGEAYNNRLIPISRGDVLPDRTKPEEFILYDLWESMRAHDAELANEVLEPTFVFMRAQTDRARLSIHELGHYLEYREKDVGKALLSALMRFSMGLRLSADELQDMKALEANCAKQLSVVNDIYSYDKEEEASRTGHKEGAFLCSAVKVLAEESKLGIPATKRVLWSMTREWETVHDEIVAEKIASPDGCSEAAKAYMKGLEYQMSGNEQWSKTTRRYN test_MD_idx002191 test +atp O=C(O)C(=O)CO MESIGVLMMCPMSSYLENELEKRFNLLRFWTSPEKSVLLETHRNSIRAVVGNASAGADAQLISDLPNLEIVSSFSVGLDKIDLGKCKEKGIRVTNTPDVLTEDVADLAIGLILALLRRLCECDRYVRSGKWKQGEFQLTTKFSGKSVGIIGLGRIGTAIAKRAEAFSCPINYYSRTIKPDVAYKYYPTVVDLAQNSDILVVACPLTEQTRHIVDRQVMDALGAKGVLINIGRGPHVDEQELIKALTEGRLGGAALDVFEQEPHVPEELFGLENVVLLPHVGSGTVETRNAMADLVVGNLEAHFSGKSLLTPVV test_WT_idx005939 test +s-adenosyl-l-methionine CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O MENFPTEYFLNTTVRLLEYIRYRDSNYTREERIENLHYAYNKAAHHFAQPRQQQLLKVDPKRLQASLQTIVGMVVYSWAKVSKECMADLSIHYTYTLVLDDSKDDPYPTMVNYFDDLQAGREQAHPWWALVNEHFPNVLRHFGPFCSLNLIRSTLDFFEGCWIEQYNFGGFPGSHDYPQFLRRMNGLGHCVGASLWPKEQFNERSLFLEITSAIAQMENWMVWVNDLMSFYKEFDDERDQISLVKNYVVSDEISLHEALEKLTQDTLHSSKQMVAVFSDKDPQVMDTIECFMHGYVTWHLCDRRYRLSEIYEKVKEEKTEDAQKFCKFYEQAANVGAVSPSEWAYPPVAQLANVRSKDVKEVQKPFLSSIELVE test_WT_idx013157 test +(s)-indan-1-ol N=c1nc(O)c2nc[nH]c2[nH]1 MSEKYIVTWDMLQIHARKLASRLMPSEQWKGIIAVSRGGLVPGALLARELGIRHVDTVCISSYDHDNQRELKVLKRAEGDGEGFIVIDDLVDTGGTAVAIREMYPKAHFVTIFAKPAGRPLVDDYVVDIPQDTWIEQPWDMGVVFVPPISGR test_WT_idx002322 test +tripropionin Cc1ccc(O)c(O)c1 MTVKISHTAEVQDLIKEAAGFNSDQGSPRLKQLMHRLISDAFKIIEDLEVTEDEFWLAVDRLNKVGAHAEFGLLLPGLSMEHFMDLLQDAKDQQIGLAGGTPRTIEGPLYVANAPLSEGFARMDDGSEDDVGIPLFIKGTVLNTDGKPVAGAIVDLWHANTNGTYSYFDESQSAFNLRRRIKTDAEGRYTARSIIPSGYGVNPEGPTQECLSALGRHGQRPAHIHVFVSAPEHRHLTSQINLAGDKYLWDDFAYATREGLVGEARLLDNADASKAHGLDGRQFAELEFDFVLQPAVNADDEHRSQRPRAGQ test_WT_idx006512 test +coniferyl aldehyde Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MATTATCTRFTDDYQLFEELGKGAFSVVRRCVKKTSTQEYAAKIINTKKLSARDHQKLEREARICRLLKHPNIVRLHDSISEEGFHYLVFDLVTGGELFEDIVAREYYSEADASHCIHQILESVNHIHQHDIVHRDLKPENLLLASKCKGAAVKLADFGLAIEVQGEQQAWFGFAGTPGYLSPEVLRKDPYGKPVDIWACGVILYILLVGYPPFWDEDQHKLYQQIKAGAYDFPSPEWDTVTPEAKNLINQMLTINPAKRITADQALKHPWVCQRSTVASMMHRQETVECLRKFNARRKLKGAILTTMLVSRNFSAAKSLLNKKSDGGVKKRKSSSSVHLMPQSNNKNSLVSPAQEPAPLQTAMEPQTTVVHNATDGIKGSTESCNTTTEDEDLKGRVPEGRSSRDRTAPSAGMQPQPSLCSSAMRKQEIIKITEQLIEAINNGDFEAYTKICDPGLTSFEPEALGNLVEGMDFHKFYFENLLSKNSKPIHTTILNPHVHVIGEDAACIAYIRLTQYIDGQGRPRTSQSEETRVWHRRDGKWLNVHYHCSGAPAAPLQ test_WT_idx009840 test +d-ribulose CCCCCCCC=O MATTNGAVENGQPDGKPPALPRPIRNLEVKFTKIFINNDWHESKSGRKFATYNPSTLEKICEVEEGDKPDVDKAVEAAQAAFQRGSPWRRLDALSRGQLLHQLADLVERDRAILATLETMDTGKPFLHAFFVDLEGCIKTFRYFAGWADKIQGRTIPTDDNVVCFTRHEPIGVCGAITPWNFPLLMLAWKLAPALCCGNTVVLKPAEQTPLTALYLASLIKEVGFPPGVVNIVPGFGPTVGAAISSHPQINKIAFTGSTEVGKLVREAASRSNLKRVTLELGGKNPCIVCADADLDLAVECAHQGVFFNQGQCCTAASRVFVEEQVYGEFVRRSVEFAKKRPVGDPFDAKTEQGPQIDQKQFDKILELIESGKKEGAKLECGGSAMEDRGLFIKPTVFSDVTDNMRIAKEEIFGPVQPILKFKNLEEVIKRANSTDYGLTAAVFTKNLDKALKLAAALESGTVWINCYNALYAQAPFGGFKMSGNGRELGEYALAEYTEVKTVTIKLEEKNP test_MD_idx000650 test +l-malate CC(O)=NCCCC[C@H](N=C(C)O)C(O)=N[C@H](C)C(O)=N[C@H](C)C(=O)O MSKFDTSALEAFVRHIPQNYKGPGGVVAVVKDGEVVLQHAWGFADLRTRTPMTLDTRMPICSVSKQFTCAVLLDAVGEPELLDDALEAYLDKFEDERPAVRDLCNNQSGLRDYWALSVLCGADPEGVFLPAQAQSLLRRLKTTHFEPGSHYSYCNGNFRILADLIEAHTGRTLVDILSERIFAPAGMKRAELISDTALFDECTGYEGDTVRGFLPATNRIQWMGDAGICASLNDMIAWEQFIDATRDDESGLYRRLSGPQTFKDGVAAPYGFGLRLHETGGKRLTGHGGALRGWRCQRWHCADERLSTIAMFNFEGGASEVAFKLMNIALGVSSSEVSRVEADSAWFGSWLDDETGLVLSLEDAGHGRMKARFGTSPEMMDVVSANEARSAVTTIRRDGETIELVRASENLRLSMKRVKGEAKHDIIGRYHSDELDADLLLVSEGGAIYGAFEGFLGKSDMYPLYSVGSDVWLLPVQRSMDAPSPGEWKLVFRRDDKGEITGLSVGCWLARGVEYRRVQP test_MD_idx001868 test +l-malate N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21 MSFFHASQRDALNQSLAEVQGQINVSFEFFPPRTSEMEQTLWNSIDRLSSLKPKFVSVTYGANSGERDRTHSIIKGIKDRTGLEAAPHLTCIDATPDELRTIARDYWNNGIRHIVALRGDLPPGSGKPEMYASDLVTLLKEVADFDISVAAYPEVHPEAKSAQADLLNLKRKVDAGANRAITQFFFDVESYLRFRDRCVSAGIDVEIIPGILPVSNFKQAKKFADMTNVRIPAWMAQMFDGLDDDAETRKLVGANIAMDMVKILSREGVKDFHFYTLNRAEMSYAICHTLGVRPGL test_WT_idx001868 test +cu2+ O=S([O-])(O)=S MSQSISSSTKAEEVVSVDVSQAKTLLQSGHQYLDVRTQDEFRRGHCEAAKIVNIPYMLNTPQGRVKNQEFLEQVSSLLNPADDILVGCQSGARSLKATTELVAAGYKKVRNVGGGYLAWVDHSFPINTEEEEPSAN test_WT_idx002897 test +5beta-pregnane-3,20-dione N[C@@H](CC(=O)O)C(=O)O MALVVQKYGGTSVGDLERIHKVAQRIAHYREKGHRLAVVVSAMGHTTDELIALAKRVNPRPPFRELDLLTTTGEQVSVALLSMQLWAMGIPAKGFVQHQIGITTDGRYGDARILEVNPARIREALDQGFVAVIAGFMGTTPEGEITTLGAGGSDTTAVAIAAALGAKECEIYTDTEGVYTTDPHLIPEARKLSVIGYDQMLEMAALGARVLHPRAVYYAKRYGVVLHVRSSFSYNPGTLVKEVAMEMDKAVTGVALDLDHAQIGLIGIPDQPGIAAKVFQALAERGIAVDMIIQGVPGHDPSRQQMAFTVKKDFAQEALEALEPVLAEIGGEAILRPDIAKVSIVGVGLASTPEVPAKMFQAVASTGANIEMIATSEVRISVIIPAEYAEAALRAVHQAFELDKA test_MD_idx001503 test +1-chloropropane COc1cc2c(cc1OC)CNCC2 MAVEAKQTKKAAIVELLKQLELGLVPYDDIKQLIRRELARRLQWGYKPTYEEQIAEIQNLTHSLRQMKIATEVETLDSQLYEIPIEFLKIMNGSNLKGSCCYFKEDSTTLDEAEIAMLDLYCERAQIQDGQSVLDLGCGQGALTLHVAQKYKNCRVTAVTNSVSQKEYIEEESRRRNLLNVEVKLADITTHEMAETYDRILVIELFEHMKNYELLLRKISEWISKDGLLFLEHICHKTFAYHYEPLDDDDWFTEYVFPAGTMIIPSASFFLYFQDDVSVVNHWTLSGKHFSRTNEEWLKRLDANLDVIKPMFETLMGNEEEAVKLINYWRGFCLSGMEMFGYNNGEEWMASHVLFKKK test_WT_idx008041 test +phenylacetone CCCCC(=N)O MGIKLPTLEDLREISKQFNLDLEDEELKSFLQLLKLQLESYERLDSLPDYTPRVKYQRTLGRPPMKEENPYGALVWITSIKGKEEGKLKGKRICIKDNVMIAGIPMLNGSKMLEGFVPHMDATVVSRILDEAGEIVAKTTCEDLCFSGGSHTSYPWPVLNPRNPEYMAGGSSSGSAVAVASGYCDMAVGGDQGGSIRIPSSWVGIYGLKPTHGLVPYTGAFSIEPTLDHLGPMANTVKDVALLLEVIAGRDELDSRQPDSLPPPPVKPYSKLIDGDVKDMKVGIVKEGFNWSNSEKDVDELVLDSAKKLEDYGIKVEDTSIPLHRMGLDIWTPIAIEGATATMILGSGVGWGRKGLFETQIADFFGNSLKSRARDLPNTVKGVLMLGYLMIKMYNNRYYAKARNLSIVLKEAYDSALRKYDALIMPTTPMKAMRYKSEPGFDEYFIMALGMINNTAPFDVTGHPAMNIPVGYSNGLPVGLMIIGRHFEEDKVLKLANVFERIKK test_WT_idx011710 test +nad+ CC(=O)OC[C@H](N)C(=O)O MSTLEQTIGNTPLVKLQRMGPDNGSEVWLKLEGNNPAGSVKDRAALSMIVEAEKRGEIKPGDVLIEATSGNTGIALAMIAALKGYRMKLLMPDNMSQERRAAMRAYGAELILVTKEQGMEGARDLALEMANRGEGKLLDQFNNPDNPYAHYTTTGPEIWQQTGGRITHFVSSMGTTGTITGVSRFMREQSKPVTIVGLQPEEGSSIPGIRRWPTEYLPGIFNASLVDEVLDIHQRDAENTMRELAVREGIFCGVSSGGAVAGALRVAKANPDAVVVAIICDRGDRYLSTGVFGEEHFSQGAGI test_WT_idx002438 test +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAQVVAVSRTREDLDSLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVATLQPFLEVTKEACDTSFNVNFRAVVQVSQIVARGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTPMGRANWSDPHKAKVMLDRIPLGKFAEVENVVDTILFLLSNRSSMTTGSALPVDGGFLAT test_WT_idx000165 test +l-tryptophan N[C@@H](Cc1ccccc1)C(=O)O MERKTVLVIADLGGCPPHMFYKSAAEKYNLVSFIPRPFAITASHAALIEKYSVAVIKDKDYFKSLADFEHPDSIYWAHEDHNKPEEEVVEQIVKVAEMFGADAITTNNELFIAPMAKACERLGLRGAGVQAAENARDKNKMRDAFNKAGVKSIKNKRVTTLEDFRAALEEIGTPLILKPTYLAFSIGVTLITDTETAEDEFNRVNDYLKSINVPKAVTFEAPFIAEEFLQGEYGDWYQTEGYSDYISIEGIMADGEYFPIAIHDKTPQIGFTETSHITPSILDEEAKKKIVEAAKKANEGLGLQNCATHTEIKLMKNREPGLIESAARFAGWNMIPNIKKVFGLDMAQLLLDVLCFGKDADLPDGLLDQEPYYVADCHLYPQHFKQNGQIPETAEDLVIEAIDIPDGLLKGDTEIVSFSAAAPGTSVDLTLFEAFNSIAAFELKGSNSQDVAESIRQIQQHAKLTAKYVLPV test_MD_idx009280 test +palmitoyl-coa CC(C)=CCC/C(C)=C/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C1=C(C)CCCC1(C)C MGLMLIDWCALALVVFIGLPHGALDAAISFSMISSAKRIARLAGILLIYLLLATAFFLIWYQLPAFSLLIFLLISIIHFGMADFNASPSKLKWPHIIAHGGVVTVWLPLIQKNEVTKLFSILTNGPTPILWDILLIFFLCWSIGVCLHTYETLRSKHYNIAFELIGLIFLAWYAPPLVTFATYFCFIHSRRHFSFVWKQLQHMSSKKMMIGSAIILSCTSWLIGGGIYFFLNSKMIASEAALQTVFIGLAALTVPHMILIDFIFRPHSSRIKIKN test_WT_idx006615 test +atp COc1cccc(OC)c1O MAFRSAFSAFITLSLTLGALAAVGPVTDIHIVNKDIAPDGFSRPSVLAGGTFPGPLITGQKGDNFKLNVVDDLTDASMLKSTSIHWHGFFQKGTNWADGPAFVNQCPISTGNSFLYNFQVPDQAGTYWYHSHLSTQYCDGLRGAFVVYDPTDPHKALYDVDDESTVITLADWYHTLARQIVGVAIADTTLINGLGRNTNGPADAALAVINVEAGKRYRLRLVSISCDPNYVFSIDNHDFNIIEVDGVNSKPLNVDSIQIFAGQRYSAVLNANQPVGNYWVRANPNLGTTGFTGGINSAILRYKGAPVAEPTTTQTTSTKPLQEPNLRPLVSMPVPGSATPGGVDVVHNLILGFSAGKFTINGAAFTPPSVPVLLQILSGTTNAQDLLPSGSVITLPIGKTIELTLAAGVLGGPHPFHLHGHNFHVVRSAGQTTPNYVDPIVRDVVNTGGTGDNVTIRFTTDNPGPWFLHCHIDWHLEAGFAVVFAEGVNQTNAANPTPADWNNLCNIYNALADGDK test_WT_idx006365 test +cephalothin C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2C(=O)O MPDQRSESGRFDVEVDVLVAGSGGGVAGAYTAAREGLSVLLVEATDKFGGTTAFSGGGGMWFPCNPVLERAGTDDTLDEALKYFHAVVGDRTPQELQDAYVTGGAGFIAYLEQDHGFEFAVLPWPDYYGSVPGARNDGYRHIVPKPLPDSALGSYQGLVRGPLDTERLGAPAPDTLIGGRALVGRFLAALDKLPNADCWCEAPLTELITESGRVVGAIVERGGERLRVCARRGVLLASGGFEQNADMRGRYGVPGSATDTMGGPGSTGAAHRAAMAVGADVDLMDQAWWSPGLTHPDGRSAFALWFTGGIFVDQDGKRFVNESAPYDRLGRAVIERLESGRLTLPYWMVYDSRAGDVPPVGATNVSMVDPAEYRAAGLWRSAETISGLAEEIGVPADALEATIQRFNEMATAGHDDDFGRGDEAYDRVFTGGASPLVPIDTPPYHAAAFGLSDLGTKGGLRTDTRARVRGRDGEPIPGLYAAGNTMAAVSGTTYPGGGNPIGASMLFSHFAALDMAAEGTTA test_WT_idx007465 test +mn2+ NCCC[C@H](N)C(=O)O MNSVFQGRSLLAEKDFSRAELEYLVDFSIHLKELKKKGIPHHYLEGKNIALLFEKTSTRTRSAFTTAAIDLGAHPEYLGANDIQLGKKESVEDTAIVLGSMFDGIEFRGFSQEVVEDLAKYSGVPVWNGLTDQWHPTQMIADFMTVKENFGRLEGITLVYVGDGRNNMANSLLVTGAILGVNVRICAPKELFPSDEVVNYAKEFAKESGAELMITDDVAKGVKGANVLYTDVWVSMGEEDKFEERVNLLKPYQINMAMLEKTENMDGDLIVLHCLPAFHDTKTQYGEMVAEKFGITEMEITDEVFRSKYGRQFEEAENRMHSIKAIMAATLGNLFIPRV test_WT_idx002133 test +alpha-d-glucose 1-phosphate CC(O)=N[C@@H](CCC(=O)O)C(=O)O MDLIKDLGSEVRANVLAEALPWLQHFRDKIVVVKYGGNAMVDDDLKAAFAADMVFLRTVGAKPVVVHGGGPQISEMLNRVGLQGEFKGGFRVTTPEVMDIVRMVLFGQVGRDLVGLINSHGPYAVGTSGEDAGLFTAQKRMVNIDGVPTDIGLVGDIINVDASSLMDIIEAGRIPVVSTIAPGEDGQIYNINADTAAGALAAAIGAERLLVLTNVEGLYTDWPDKSSLVSKIKATELEAILPGLDSGMIPKMESCLNAVRGGVSAAHVIDGRIAHSVLLELLTMGGIGTMVLPDVFDRENYPEGTVFRKDDKDGEL test_MD_idx006316 test +benzyl alcohol CC1=C(/C=C/C(C)=C/C=C\C(C)=C\C=O)C(C)(C)CCC1 MSTAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICHTDDHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQNLSINPMLLLTGRTWKGAVYGGFKSKEGIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTVLTF test_WT_idx000055 test +2-deoxy-d-glucose N[C@H](COP(=O)(O)O)Cc1cnc[nH]1 MNPLDLIAKRAYPYETEKRDKTYLALNENPFPFPEDLVDEVFRRLNSDALRIYYDSPDEELIEKILSYLDTDFLSKNNVSVGNGADEIIYVMMLMFDRSVFFPPTYSCYRIFAKAVGAKFLEVPLTKDLRIPEVNVGEGDVVFIPNPNNPTGHVFEREEIERILKTGAFVALDEAYYEFHGESYVDFLKKYENLAVIRTFSKAFSLAAQRVGYVVASEKFIDAYNRVRLPFNVSYVSQMFAKVALDHREIFEERTKFIVEERERMKSALREMGYRITDSRGNFVFVFMEKEEKERLLEHLRTKNVAVRSFREGVRITIGKREENDMILRELEVFK test_WT_idx002551 test +s-ribosyl-l-homocysteine OCC1(O)OC[C@@H](O)[C@@H](O)[C@H]1O MKIGIGSDHGGYNLKREIADFLKKRGYEVIDFGTHGNESVDYPDFGLKVAEAVKSGECDRGIVICGTGLGISIAANKVPGIRAAVCTNSYMARMSREHNDANILALGERVVGLDLALDIVDTWLKAEFQGGEHATRVGKIGEIEKKYSK test_MD_idx008842 test +nadph O=C(O)CC(=O)C(=O)O MGLSTAYSPVGSHLAPAPLGHRRSAQLHRPRRALLATVRCSVDAAKQVQDGVATAEAPATRKDCFGVFCTTYDLKAEDKTKSWKKLVNIAVSGAAGMISNHLLFKLASGEVFGQDQPIALKLLGSERSFQALEGVAMELEDSLYPLLREVSIGIDPYEVFEDVDWALLIGAKPRGPGMERAALLDINGQIFADQGKALNAVASKNVKVLVVGNPCNTNALICLKNAPDIPAKNFHALTRLDENRAKCQLALKAGVFYDKVSNVTIWGNHSTTQVPDFLNAKIDGRPVKEVIKDTKWLEEEFTITVQKRGGALIQKWGRSSAASTAVSIADAIKSLVTPTPEGDWFSTGVYTTGNPYGIAEDIVFSMPCRSKGDGDYELATDVSMDDFLWERIKKSEAELLAEKKCVAHLTGEGNAYCDVPEDTMLPGEV test_WT_idx000914 test +nad+ O=C(CO)CO MELFLAGRRVLVTGAGKGIGRGTVQALHATGARVVAVSRTQADLDSLVRECPGIEPVCVDLGDWEATERALGSVGPVDLLVNNAAVALLQPFLEVTKEAFDRSFEVNLRAVIQVSQIVARGLIARGVPGAIVNVSSQCSQRAVTNHSVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTSMGQATWSDPHKAKTMLNRIPLGKFAEVEHVVNAILFLLSDRSGMTTGSTLPVEGGFWAC test_WT_idx000203 test +coniferyl alcohol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MFVRVKLNKPVKWYRFYSTLDSHSLKLQSGSKFVKIKPVNNLRSSSSADFVSPPNSKLQSLIWQNPLQNVYITKKPWTPSTREAMVEFITHLHESYPEVNVIVQPDVAEEISQDFKSPLENDPNRPHILYTGPEQDIVNRTDLLVTLGGDGTILHGVSMFGNTQVPPVLAFALGTLGFLSPFDFKEHKKVFQEVISSRAKCLHRTRLECHLKKKDSNSSIVTHAMNDIFLHRGNSPHLTNLDIFIDGEFLTRTTADGVALATPTGSTAYSLSAGGSIVSPLVPAILMTPICPRSLSFRPLILPHSSHIRIKIGSKLNQKPVNSVVKLSVDGIPQQDLDVGDEIYVINEVGTIYIDGTQLPTTRKTENDFNNSKKPKRSGIYCVAKTENDWIRGINELLGFNSSFRLTKRQTDND test_WT_idx009829 test +coniferyl aldehyde Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSAAVTAGKLARAPADPGKAGVPGVAAPGAPAAAPPAKEIPEVLVDPRSRRRYVRGRFLGKGGFAKCFEISDADTKEVFAGKIVPKSLLLKPHQREKMSMEISIHRSLAHQHVVGFHGFFEDNDFVFVVLELCRRRSLLELHKRRKALTEPEARYYLRQIVLGCQYLHRNRVIHRDLKLGNLFLNEDLEVKIGDFGLATKVEYDGERKKTLCGTPNYIAPEVLSKKGHSFEVDVWSIGCIMYTLLVGKPPFETSCLKETYLRIKKNEYSIPKHINPVAASLIQKMLQTDPTARPTINELLNDEFFTSGYIPARLPITCLTIPPRFSIAPSSLDPSNRKPLTVLNKGLENPLPERPREKEEPVVRETGEVVDCHLSDMLQQLHSVNASKPSERGLVRQEEAEDPACIPIFWVSKWVDYSDKYGLGYQLCDNSVGVLFNDSTRLILYNDGDSLQYIERDGTESYLTVSSHPNSLMKKITLLKYFRNYMSEHLLKAGANITPREGDELARLPYLRTWFRTRSAIILHLSNGSVQINFFQDHTKLILCPLMAAVTYIDEKRDFRTYRLSLLEEYGCCKELASRLRYARTMVDKLLSSRSASNRLKAS test_WT_idx009845 test +d-ribose 5-phosphate N[C@@H](Cc1ccc(O)cc1)C(=O)O MGSLSPLLPASPRMLPHYFISVLYALFSSLFNLIPDHAKSHLFKSGRAHDFLPSTWKQVDYEIRNVVNHHGRYWWHTTGYVLNLLLQEAGYTDHAQRRILTFFGRSIAPHLGVANEPGAQRWPSFMTDNHNPIELSWDWHTGKKSPTVRFSIEPVGPNAGTQVDPDNQPADAHFRKVLMQALPNTDREWFDHFDQALAPDLPPKGCMEGHPSKIFYAFDLSEEDITGKAYFFPGFKARTTKQTNLQVLAEAIRTAPHCSDNEKLGAFLMFEDFAQDPSTPPLEMDMLAIDLVRPADSRLKIYFRARETSFASVRQMMTMGNRITNPSLEAGLRNLRKLWDGVLAQTGVPDDTPLPAANHRTGGILYNMEFRPGSTAPNVKVYIPARHYAPSDWHVVTALNEYMYGINEKSELPMRTYTETLRKVFTHDALQQRGLHTYIACSVQSGGDLRVVSYMNAQSEKFATT test_WT_idx009064 test +udpgalactose O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO MIIGTYRLQLNKKFTFYDVIENLDYFKELGVSHLYLSPILKARPGSAHGYDVVDHSEINEELGGKEGYFTLVKEAKSRGLGIIQDIVPNHMAIHHTNWRLMDLLKNWKNSKYYNYFDHYDDNKIILPILEDELDTVIDKGLIKVQKDKIEYRGFILPINDEGVEFLKKINCFDNSCLKKEDIKKLLLMQYYRLTYWKKDYPNYRRFFAVNDLIAVRVELDEVFRESHEIIGKLLVDGLRIDHIDGLYNPKEYLDKLRQLVGNDKIIYVEKILSINEKLRDDWKVDGTTGYDFLNYVNMLLVDGSGEEELTKFYENFIGRKINIDELIIQSKKLVANQLFKGDIERLSKLLNVNYDYLVDFLACMKKYRTYLPYEDINGIRECDKEGKLKDEKGIMRLQQYMPAIWAKGYEDTTLFIYNRLISLNEVGSDLRRFSLSIDDFHNFNQSRVNTISMNTLSTHDTKFSEDVRARISVLSEIPKEWEERVIYWHDLLRPNIDKNDEYRFYQTLVGSYEGFDNKERIKNHMIKVIREAKVHTTWENPNIEYENKVLDFIDEAFENSNFRNDFESFEKKIVYFGYMKSLVATTLKFLSPGVPDIYQGTEVWRFLLTDPDNRMPVDFKKLRELLNNLTEKNLELSDPRVKMLYVKKLLQLRREYSLNDYKPLPFGFQRGKVTVLFSPIVTREVKEKISIRQKSVDWIRNEEISSGVYNLSELIGEHRVVILTEKVGELPI test_MD_idx008944 test +l-homocysteine CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MAIQTTTGLAARLVAKRATFPASRRNFSASRSALKEIQEAYILSGARTPTAKFNGSFVSVSAPELGAVAIKSAVSKSGVPVEKITDVYMGNVLQGAVGQAPARQASMFAGLSPTVESMTVNKVCASGLKAVALAAQNIQLGLAEAQVAGGMENMSRVPYYLPRSTQLPPFGEIKLQDGLIQDGLWDVYNQFHMGICAEKTAKKYEISREEQDQYAIQSYQRAQAAWKENKFAEEIAPVTVKGKKGETVVERDEGYENLRIDKMATLKPAFLRDGTGTVTAGNASTMNDGASALVLGSKAIAREFAQGNRALARIVSTADAAIDPVDFPVAPAKAVPIALERAGITKDQVAVWEFNEAFAAVIKANEKILGLQNARVNPLGGAISLGHALGSSGSRILVTLLHQLQPGEYGVAAICNGGGAATAMVVQKLDRVD test_WT_idx008539 test +l-tryptophan C[C@H](N=C(O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccccc1)C(=O)O MRLPRAPFRSVDPRLPLRAPSTRKISTISLRARPTLPSNIPARLRTYASVSASELRFGQPVHETHPHILKAGEITQGITAQEYADRRAALAHSMTDGSVAVLHAASLQYKSGAVFHAYRQESNFLYLTGWMEGDAIAVIQKTGPNYGDYIFHMFVKPKNAREEQWNGYRNGVDAARDIFNADEAHSIYEAEHLLPKVLDRAKLIYADSPPSKGGIAATATWLWRLISGKDTRPTRTPLYSVMNKLRVVKSEAEVANMRLAGQISGRVITDAMRQPWKREKDLHWFLDYNFAANGCEGPAYIPVVAGGERANCIHYTVNNSTFDEDEFILIDAGGEYGTYITDISRTWPASGRFTPAQRDLYQAVLNVQRSSVSLCRENSKLSLEDIHNVTARGLVDQLRAIGFEVTMANIDQLFPHHVGHYIGLDVHDCPGYSRRETLRRGHCVTIEPGVYVPHDDRWPAAFRGMGVRIEDSVCVDHDSPYILSTEAVKEVDDIEALRS test_WT_idx003386 test +9,10-dioxo-9,10-dihydroanthracene-2-sulfonic acid O=C(O)O MHRRNLIRGFIALGVCPICAQTARAASAHWGYGGSVGPEHWADLDTRNFACSAGRQQSPIDIAGTVKADIPRIDISWLKGGGRMVNNGHTIQINMPEGSTLTRGDRVYQLAQLHFHAPSEHHVAGMSFPMEAHFVHKDTKSDTLGVLSALLTPGATNKSFAGLAKVFPARPGEEMAVDEFDPNGLLPASLGYWTYEGSLTTPPCTENVEWMVAMEPVEVDTADIKRFTTLYASNARSIRPSNRRFILGLS test_WT_idx012906 test +h2o2 N=c1nc(O)c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3O)c2[nH]1 MDGNAPEPRYWEKMRLVAEVLKAVEGPIYIATHVDPDGDAIGSSLGLYRALKALGKEAYWVADPPRFLRFLPKEEEYSDPVEKLPPGATLVALDSAEPSRVVGVPVEGFVINIDHHGTNPRFGHLHVVDPSKAATAQMVKDLIDLLGVEWTAEIATPVLTGILTDTGNFRFANTTPEVLRVAAELLGYGVKLAELTDRLQFRPPSYFRLMGQVLSTVAFHFGGLLVTAHLPEDAGAEEDSDDFVGLIRYVEGSVVSVFLRKREEGVKVSIRSRGGVSAQNIALKLGGGGHVPAAGATLKGLDLDQAYERVLEAVREELTRAGYL test_WT_idx003139 test +benzaldehyde Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MLIILTGLPGVGKSTFSKNLAKILSKNNIDVIVLGSDLIRESFPVWKEKYEEFIKKSTYRLIDSALKNYWVIVDDTNYYNSMRRDLINIAKKYNKNYAIIYLKASLDVLIRRNIERGEKIPNEVIKKMYEKFDEPGKKYKWDEPFLIIDTTKDIDFNEIAKKLIEKSKEIPKFYVLEENKNKNNNISDKIDKETRKIVSEYIKSKKLDKDKIKEVVELRKEFLKKIKKMEEVDADRVLKEFKDLLNSY test_WT_idx009573 test +acetyl phosphate CC(=O)C(=O)[O-] MRTPYCVADYLLDRLTDCGADHLFGVPGDYNLQFLDHVIDSPDICWVGCANELNASYAADGYARCKGFAALLTTFGVGELSAMNGIAGSYAEHVPVLHIVGAPGTAAQQRGELLHHTLGDGEFRHFYHMSEPITVAQAVLTEQNACYEIDRVLTTMLRERRPGYLMLPADVAKKAATPPVNALTHKQAHADSACLKAFRDAAENKLAMSKRTALLADFLVLRHGLKHALQKWVKEVPMAHATMLMGKGIFDERQAGFYGTYSGSASTGAVKEAIEGADTVLCVGTRFTDTLTAGFTHQLTPAQTIEVQPHAARVGDVWFTGIPMNQAIETLVELCKQHVHAGLMSSSSGAIPFPQPDGSLTQENFWRTLQTFIRPGDIILADQGTSAFGAIDLRLPADVNFIVQPLWGSIGYTLAAAFGAQTACPNRRVIVLTGDGAAQLTIQELGSMLRDKQHPIILVLNNEGYTVDRAIHGAEQRYNDIALWNWTHIPQALSLDPQSECWRVSEAEQLADVLEKVAHHERLSLIEVMLPKADIPPLLGALTKALEACNNA test_MD_idx007991 test +hg2+ CO[C@@]1(N=C(O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@@H]21 MKKLFVLCVCFFCSITAAGAALPDLKIEKLEEGVFVHTSFEEVNGWGVVTKHGLVVLVNTDAYLIDTPFTATDTEKLVNWFVERGYEIKGTISSHFHSDSTGGIEWLNSQSIPTYASELTNELLKKSGKVQAKYSFSEVSYWLVKNKIEVFYPGPGHTQDNLVVWLPESKILFGGCFIKPHGLGNLGDANLEAWPKSAKILMSKYGKAKLVVSSHSEKGDASLMKRTWEQALKGLKESKKTSSPSN test_WT_idx011965 test +nadph CC(=O)OCC(F)F MAKLIALTLLGMGLALFRNHQSSYQTRLNALREVQPVELPNCNLVKGIETGSEDLEILPNGLAFISSGLKYPGIKSFNPNSPGKILLMDLNEEDPTVLELGITGSKFDVSSFNPHGISTFTDEDNAMYLLVVNHPDAKSTVELFKFQEEEKSLLHLKTIRHKLLPNLNDIVAVGPEHFYGTNDHYFLDPYLQSWEMYLGLAWSYVVYYSPSEVRVVAEGFDFANGINISPDGKYVYIAELLAHKIHVYEKHANWTLTPLKSLDFNTLVDNISVDPETGDLWVGCHPNGMKIFFYDSENPPASEVLRIQNILTEEPKVTQVYAENGTVLQGSTVASVYKGKLLIGTVFHKALYCEL test_WT_idx010388 test +amp N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MGKKVAIIGAGVSGLASIRSCLEEGLEPTCFEKSNDIGGLWKFSDHAEEGRASIYKSVFSNSSKEMMCFPDFPFPDDFPNFMHNSKIQEYIIAFAKEKNLLKYIQFKTFVSSVNKHPDFATTGQWDVTTERDGKKESAVFDAVMVCSGHHVYPNLPKESFPGLNHFKGKCFHSRDYKEPGVFNGKRVLVVGLGNSGCDIATELSRTAEQVMISSRSGSWVMSRVWDNGYPWDMLLVTRFGTFLKNNLPTAISDWLYVKQMNARFKHENYGLMPLNGVLRKEPVFNDELPASILCGIVSVKPNVKEFTGTSAIFEDGTIFEGIDCVIFATGYSFAYPFLDESIIKSRNNEIILFKGVFPPLLEKSTIAVIGFVQSLGAAIPTVDLQSRWAAQVIKGTCTLPSMEDMMNDINEKMEKKRKWFGKSETIQTDYIVYMDELSSFIGAKPNIPWLFLTDPKLAMEVYFGPCSPYQFRLVGPGQWPGARNAILTQWDRSLKPMQTRVVGRLQKPCFFFHWLKLFAIPILLIAVFLVLT test_MD_idx000521 test +3-oxooctanoyl-coa CCOP(=O)(OCC)Oc1ccc([N+](=O)[O-])cc1 MQTRRVVLKSAAAAGTLLGGLAGCASVAGSIGTGDRINTVRGPITISEAGFTLTHEHICGSSAGFLRAWPEFFGSRKALAEKAVRGLRRARAAGVRTIVDVSTFDIGRDVSLLAEVSRAADVNIVAATGLWFDPPLSMRLRSVEELTQFFLREIQYGIEDTGIRAGIIKVATTGKATPFQELVLKAAARASLATGVPVTTHTAASQRDGEQQAAIFESEGLSPSRVCIGHSDDTDDLSYLTALAARGYLIGLDHIPHSAIGLEDNASASALLGIRSWQTRALLIKALIDQGYMKQILVSNDWLFGFSSYVTNIMDVMDRVNPDGMAFIPLRVIPFLREKGVPQETLAGITVTNPARFLSPTLRAS test_MD_idx001755 test +menadione O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1 MKQYLELMQKVLDEGTQKNDRTKTGTLSIFGHQMRFNLQDGFPLVTTKRCHLRSIIHELLWFLQGDTNIAYLHENNVTIWDEWADKNGDLGPVYGKQWRAWPTPDGRHIDQITTVLNQLKNDPDSRRIIVSAWNVGELDKMALAPCHAFFQFYVADGKLSCQLYQRSCDVFLGLPFNIASYALLVHMMAQQCDLEVGDFVWTGGDTHLYSNHMDQTHLQLSREPRPLPKLIIKRKPESIFDYRFEDFEIEGYDPHPGIKAPVAI test_MD_idx001000 test +l-erythrulose CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O MFPIKKRKAIKNNNINAAQIPKHIAIIMDGNGRWAKQKKMPRIKGHYEGMQTVKKITRYASDLGVKYLTLYAFSTENISRPKDEVNYLMKLPGDFLNTFLPELIEKNVKVETIGFIDDLPDHTKKAVLEAKEKTKHNTGLTLVFALNYGGRKEIISAVQLIAERYKSGEISLDEISETHFNEYLFTANMPDPELLIRTSGEERLSNFLIWQCSYSEFVFIDEFWPDFNEESLAQCISIYQNRHRRFGGL test_MD_idx005703 test +d-arabinose 5-phosphate CC(=O)CSCCS(=O)(=O)O MSRVAIVTGASSGNGLAIATRFLARGDRVAALDLSAETLEETARTHWHAYADKVLRVRADVADEGDVNAAIAATMEQFGAIDVLVNNAGITGNSEAGVLHTTPVEQFDKVMAVNVRGIFLGCRAVLPHMLLQGAGVIVNIASVASLVAFPGRSAYTTSKGAVLQLTKSVAVDYAGSGIRCNAVCPGMIETPMTQWRLDQPELRDQVLARIPQKEIGTAAQVADAVMFLAGEDATYVNGAALVMDGAYTAI test_WT_idx005430 test +validamine 7-phosphate O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1 MVKDTYISSASKTPPMERTVRVTGMTCAMCVKSIETAVGSLEGVEEVRVNLATETAFIRFDEKRIDFETIKRVIEDLGYGVVDEQAAVSAEVEHLSRMKRKLYVAAFAGVLLLFLAHFISLPYEDFVQLLIALPAIFYSGSSIFKAAFSALRRRTLNMDVMYSMGVGAAFLASVLSTAGVLPREYSFYETSVLLLAFLLLGRTLEARAKSRTGEAIKKLVGLQAKTAVVIRDGKEIAVPVEEVAVGDIVIVRPGEKIPVDGVVVEGESYVDESMISGEPVPVLKSKGDEVFGATINNTGVLKIRATRVGGETLLAQIVKLVEDAMGSKPPIQRLADKVVAYFIPTVLLVAISAFIYWYFIAHAPLLFAFTTLIAVLVVACPCAFGLATPTALTVGMGKGAELGILIKNADALEVAEKVTAVIFDKTGTLTKGKPEVTDLVPLNGDERELLRLAAIAERRSEHPIAEAIVKKALEHGIELGEPEKVEVIAGEGVVADGILVGNKRLMEDFGVAVSNEVELALEKLEREAKTAVIVARNGRVEGIIAVSDTLKESAKPAVQELKRMGIKVGMITGDNWRSAEAISRELNLDLVIAEVLPHQKSEEVKKLQAKEVVAFVGDGINDAPALAQADLGIAVGSGSDVAVESGDIVLIRDDLRDVVAAIQLSRKTMSKIKQNIFWALIYNVILIPAAAGLLYPIFGVVFRPEFAGLAMAMSSVSVVANSLLLRNYVPPIRRGGDSVEKIVLELSGLSCHHCVARVKKALEEAGAKVEKVDLNEAVVAGNKEDVDKYIKAVEAAGYQAKLRS test_WT_idx014157 test +4-androstene-3,17-dione Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)nc1O MSTAGDGERGTVGQEDSAAARPFRFSPEPTLEDIRRLHAEFAAERDWEQFHQPRNLLLALVGEVGELAELFQWKSDTEPGPQAWPPKERAALQEELSDVLIYLVALAARCHVDLPQAVISKMDTNRQRYPVHLSRGSACKYTDLPRGTISENQAVGAGDPASELRDQAST test_WT_idx012338 test +d-glucose NCCc1ccc(O)cc1 MTDLEKPNLAGHMFDVGLIGGGISGLAAAKLLSEYKINVLVLEARDRVGGRTYTVRNEHVKWVDVGGAYVGPTQNRILRLSKELGIETYKVNVNERLVQYVKGKTYPFRGAFPPVWNPLAYLDYNNLWRTMDEMGKEIPVDAPWQARHAQEWDKMTMKDLIDKICWTKTAREFAYLFVNINVTSEPHEVSALWFLWYVRQCGGTARIFSVTNGGQERKFVGGSGQVSEQIMGLLGDKVKLSSPVTYIDQTDDNIIVETLNHEHYECKYVISAIPPILTAKIHFKPELPPERNQLIQRLPMGAVIKCMVYYKEAFWKKKDYCGCMIIEDEEAPIAITLDDTKPDGSLPAIMGFILARKADRQAKLHKDIRKRKICELYAKVLGSQEALYPVHYEEKNWCEEQYSGGCYTAAFPPGIMTQYGRVIRQPVGRIYFAGTETATQWSGYMEGAVEAGERAAREVLNALGKVAKKDIWVEEPESKDVPAIEITHTFLERNLPSVPGLLKITGVSTSVALLCFVLYKIKKLPC test_MD_idx000834 test +d-xylose C=Cc1c(C)c2[n-]c1=CC1=NC(=C(CC)C1=CO)C=C1N=C3C(=C1C)C(=O)[C@H](C(=O)OC)C3=C1N=C(C=2)[C@@H](C)[C@@H]1CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C.[Mg+2] MSSSSSRNAFVDGKYKPDLLTVDLASRCRCYKTTPSSSLTPPPPPKSLLVATPVEEGEYPVVMLLHGYLLYNSFYSQLMLHVSSYGFIVIAPQLYNIAGPDTIDEIKSTAEIIDWLSVGLNHFLPPQVTPNLSKFALTGHSRGGKTAFAVALKKFGYSSELKISAIIGVDPVDGTGKGKQTPPPVLTYEPNSFNLEKMPVLVIGSGLGELARNPLFPPCAPTGVNHREFFQECQGPAWHFVAKDYGHLDMLDDDTKGLRGKSSYCLCKNGEERKPMRRFIGGIVVSFLMAYLEDDDCELVKIKAGCHEGVPVEIQEFEVKK test_WT_idx010378 test +amp Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGAHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV test_MD_idx006237 test +6-carboxyhexanoyl-coa N[C@@H](CCO)C(=O)O MREFIPPASRFIELPDGFAMRRGGALYGARIAYETFGSLNAARDNAVLVLTGLSGDAHAASRPDDPTPGWWEAMVGPGKPVDTDLWHVICVNSLGSCKGSTGPASTDPRTGEPYRLSFPELSIEDIADAAAHTVRALGISRLACVVGASMGGMSALALLARHPELARTHISLSGAVHALPFSIAVRSLQREAIRSDPGWLQGHYDEGEGPRRGMLTARKLGMMTYRSAQEWDCRFGRTRIGERRRADQGRFGPEFEVESYLDFHAQRFADRFDPNSYLYLSHAMDQFDLGDGGGGGGGAPGALSRMRVERALVMGARTDILFPLSQQQEIADGLSAGGADVSFLPVDTPAGHDAFLVDIERFGPPVAKFLAIVA test_MD_idx005085 test +atp S MPLFNSILDTIGRTPIVRLQRMAPEHTSVYVKVESFNPGGSVKDRLALSVVLDAEAKGLLKPGDTIVECTSGNVGIALAMVAAARGYRFVAVMGDTFSVERRKLIRAYGGKLVLFPGHLGSKGGNLIADELAEKYGWFRARQFDNPANPSYHRETTASEILADFAGKRLDHFVTGFGTTGTLTGVGQMLRVARPEVRVVALEPSNAAMLARGEWSPHQIQGLAPNFVPGVLDRSVIDDLVTMDEVTARDTSRRLAAEEGIFAGISAGATVATALSIAEHAPEGTVLLAMLPDTGERYLSTFLFDGVDEGSDDAWLASLDTGSGL test_MD_idx005738 test +cumene hydroperoxide O=[N+]([O-])c1ccc(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)cc1 MPKKLKKIIKLCSMVFVIGILTLLLPEKGAADYPIFSQRFTADPAAVVYNGRLYIYCSHDSDATPGQSTYNIPDITCISTDDLKNWTDHGEVFNAKRDSRWASVSWAPSIVYRNNKFYLYYGNGGNGIGVAVSDSPTGPFKDPLPGPLVSWNTPGVQPAQNMWLFDPGVFVDDDGQAYMYFGGNGQNNIRVIKLGNDMISTVGSAMTMSAPRFFEAAYMHKYNGKYYFSYASDFSQGASKIEYMMSDKPTTGFQYKGVILPQPPDNYSNNNHHAIVEYKGNWYVVYHNRTVAKQRGLDPVYQRNVCIDQMFYNADGTIKQVVPTVDGLKQLKYVDPYTKNLAVTMHKESGIETEECSEGGRNVAFIENGDWIQVKGVDFGNVGPTSFEARVASATNGGNIEIRLDSPTGTLIGTCKVEGTGDWQKWVTKTCSVSKVTGVHDLFFRFTGGSGYLFNFSWWKFNSDATPTPTPPPQPSTVPVTERSAFSKIEVEDFNDIKSSTIQKIGTPNGGSGIGYIENGDWLAYKNIDFGNGATTFKALVASTLSPNIELRLDSPTGTLIGTLKVAATGGFNAYEEQSCNISKVTGKHDLYLVFSGAVNIDWFTFGGSSGIIKRGDTNSDGKINSTDVTALKRHLLRVTQLTGDNLANADVNGDGNVNSTDLLLLKRYILGEIENFPI test_WT_idx011357 test +testosterone C[S+](CCCN)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MEPGPDGPAASGPAAIREGWFRETCSLWPGQALSLQVEQLLHHRRSRYQDILVFRSKTYGNVLVLDGVIQCTERDEFSYQEMIANLPLCSHPNPRKVLIIGGGDGGVLREVVKHPSVESVVQCEIDEDVIQVSKKFLPGMAIGYSSSKLTLHVGDGFEFMKQNQDAFDVIITDSSDPMGPAESLFKESYYQLMKTALKEDGVLCCQGECQWLHLDLIKEMRQFCQSLFPVVAYAYCTIPTYPSGQIGFMLCSKNPSTNFQEPVQPLTQQQVAQMQLKYYNSDVHRAAFVLPEFARKALNDVS test_WT_idx002343 test +5'-o-beta-d-glucosylpyridoxine N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MQPAMMMFSSKYWARRGFSLDSAVPEEHQLLGSSTLNKPNSGKNDDKGNKGSSKREAATESGKTAVVFSLKNEVGGLVKALRLFQEKRVNMVHIESRKSRRRSSEVEIFVDCECGKTEFNELIQLLKFQTTIVTLNPPENIWTEEEELEDVPWFPRKISELDKCSHRVLMYGSELDADHPGFKDNVYRQRRKYFVDVAMGYKYGQPIPRVEYTEEETKTWGVVFRELSKLYPTHACREYLKNFPLLTKYCGYREDNVPQLEDVSMFLKERSGFTVRPVAGYLSPRDFLAGLAYRVFHCTQYIRHGSDPLYTPEPDTCHELLGHVPLLADPKFAQFSQEIGLASLGASDEDVQKLATCYFFTIEFGLCKQEGQLRAYGAGLLSSIGELKHALSDKACVKAFDPKTTCLQECLITTFQEAYFVSESFEEAKEKMRDFAKSITRPFSVYFNPYTQSIEILKDTRSIENVVQDLRSDLNTVCDALNKMNQYLGI test_WT_idx006955 test +p-nitrobenzaldehyde Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MKIYTKNGDKGQTRIIGKQILYKNDPRVAAYGEVDELNSWVGYTKSLINSHTQVLSNELEEIQQLLFDCGHDLATPADDERHSFKFKQEQPTVWLEEKIDNYTQVVPAVKKAILPGGTQLASALHVARTITRRAERQIVQLMREEQINQDVLIFINRLSDYFFAAARYANYLEQQPDMLYRNSKDVFR test_MD_idx001156 test +3-isopropylmalate O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O MDRAAVARVGAVASASVCAVVAGVVLAQYIFTLKRKTGRKTKIIEMMPEFQKSSVRIKNPTRVEEIICGLIKGGAAKLQIITDFDMTLSRFSYNGKRCPTCHNIIDNCKLVTDECRRKLLQLKEQYYAIEVDPVLTVEEKFPYMVEWYTKSHGLLIEQGIPKAKLKEIVADSDVMLKEGYENFFGKLQQHGIPVFIFSAGIGDVLEEVIRQAGVYHSNVKVVSNFMDFDENGVLKGFKGELIHVFNKHDGALKNTDYFSQLKDNSNIILLGDSQGDLRMADGVANVEHILKIGYLNDRVDELLEKYMDSYDIVLVKEESLEVVNSILQKTL test_WT_idx010826 test +glycolate O=Cc1ccccc1 MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPWQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNYSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP test_MD_idx002515 test +5,10-methylenetetrahydrofolate COC(=O)C(=O)c1ccccc1Cl MSYQSLKNKVVIVTGAGSGIGRAIAKKFALNDSIVVAVELLEDRLNQIVQELRGMGKEVLGVKADVSKKKDVEEFVRRTFETYSRIDVLCNNAGIMDGVTPVAEVSDELWERVLAVNLYSAFYSSRAVIPIMLKQGKGVIVNTASIAGIRGGFAGAPYTVAKHGLIGLTRSIAAHYGDQGIRAVAVLPGTVKTNIGLGSSKPSELGMRTLTKLMSLSSRLAEPEDIANVIVFLASDEASFVNGDAVVVDGGLTVL test_WT_idx004811 test +phosphate COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O MKLEKFVDRLPIPQVLQPQSKSKEMTYYEVTMKEFQQQLHRDLPPTRLFGYNGVYPGPTFEVQKHEKVAVKWLNKLPDRHFLPVDHTLHDDGHHEHEVKTVVHLHGGCTPADSDGYPEAWYTKDFHAKGPFFEREVYEYPNEQDATALWYHDHAMAITRLNVYAGLVGLYFIRDREERSLNLPKGEYEIPLLIQDKSFHEDGSLFYPRQPDNPSPDLPDPSIVPAFCGDTILVNGKVWPFAELEPRKYRFRILNASNTRIFELYFDHDITCHQIGTDGGLLQHPVKVNELVIAPAERCDIIVDFSRAEGKTVTLKNRIGCGGQDADPDTDADIMQFRISKPLKQKDTSSLPRILRKRPFYRRHKINALRNLSLGAAVDQYGRPVLLLNNTKWHEPVTETPALGSTEIWSIINAGRAIHPIHLHLVQFMILDHRPFDIERYQENGELVFTGPAVPPAPNEKGLKDTVKVPPGSVTRIIATFAPYSGRYVWHCHILEHEDYDMMRPLEVTDVRHQ test_WT_idx006397 test +nad+ CCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MLRSCAARLRTLGALCLPPVGRRLPGSEPRPELRSFSSEVILKDCSVPNPSWNKDLRLLFDQFMKKCEDGSWKRLPSYKRTPTEWIQDFKTHFLDPKLMKEEQMSQAQLFTRSFDDGLGFEYVMFYNDIEKRMVCLFQGGPYLEGPPGFIHGGAIATMIDATVGMCAMMAGGIVMTANLNINYKRPIPLCSVVMINSQLDKVEGRKFFVSCNVQSVDEKTLYSEATSLFIKLNPAKSLT test_MD_idx001713 test +d-arabinose 5-phosphate Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O MSSSAASPLFAPGEDCGPAWRAAPAAYDTSDTHLQILGKPVMERWETPYMHSLAAAAASRGGRVLEVGFGMAIAASRVQQAPIKEHWIIECNDGVFQRLQNWALKQPHKVVPLKGLWEEEAPTLPDGHFDGILYDTYPLSEETWHTHQFNFIKTHAFRLLKPGGILTYCNLTSWGELMKSKYTDITAMFEETQVPALLEAGFQRENICTEVMALVPPADCRYYAFPQMITPLVTKH test_WT_idx002052 test +nad+ OC1CCCCC1 STAGKVIKCKAAVLWEANKPFSLEEVEVAPPKAHEVRIKIVATGICRSDDHVVTGALAMPFPVILGHEAAGVVESVGEKVTLLKPGDAVIPLFVPQCGECRSCLSTKGNLCIKNDLSSSPTGLMADGTTRFTCKGKAIHHFIGTSTFTEYTVVHETAAAKIDSAAPLEKVCLIGCGFSTGYGAVLQTAKVEPGSTCAVFGLGGVGLSVVMGCKAAGASRIIAIDINKDKFAKAKELGATECVNPKDFKKPIHEVLTEMTGKGVDYSFEVIGRIETMTEALASCHYNYGVSVIVGVPPAAQKISFDPMLIFSGRTWKGSVFGGWKSKDAVPKLVADYMKKKFVLDPLITHTLPFTKINEGFDLLRTGKSIRTVLVL test_WT_idx000021 test +pyruvate N[C@@H](Cc1ccc(O)cc1)C(=O)O MNYPAEPFRIKSVETVSMIPRDERLKKMQEAGYNTFLLNSKDIYIDLLTDSGTNAMSDKQWAGMMMGDEAYAGSENFYHLERTVQELFGFKHIVPTHQGRGAENLLSQLAIKPGQYVAGNMYFTTTRYHQEKNGAVFVDIVRDEAHDAGLNIAFKGDIDLKKLQKLIDEKGAENIAYICLAVTVNLAGGQPVSMANMRAVRELTEAHGIKVFYDATRCVENAYFIKEQEQGFENKSIAEIVHEMFSYADGCTMSGKKDCLVNIGGFLCMNDDEMFSSAKELVVVYEGMPSYGGLAGRDMEAMAIGLREAMQYEYIEHRVKQVRYLGDKLKAAGVPIVEPVGGAAVFLDARRFCEHLTQDEFPAQSLAASIYVETGVRSMERGIISAGRNNVTGEHHRPKLETVRLTIPRRVYTYAHMDVVADGIIKLYQHKEDIRGLKFIYEPKQLRFFTARFDYI test_MD_idx008190 test +nad+ OCc1ccccc1 MKYFPLFPTLVFAARVVAFPAYASLAGLSQQELDAIIPTLEAREPGLPPGPLENSSAKLVNDEAHPWKPLRPGDIRGPCPGLNTLASHGYLPRNGVATPVQIINAVQEGLNFDNQAAVFATYAAHLVDGNLITDLLSIGRKTRLTGPDPPPPASVGGLNEHGTFEGDASMTRGDAFFGNNHDFNETLFEQLVDYSNRFGGGKYNLTVAGELRFKRIQDSIATNPNFSFVDFRFFTAYGETTFPANLFVDGRRDDGQLDMDAARSFFQFSRMPDDFFRAPSPRSGTGVEVVIQAHPMQPGRNVGKINSYTVDPTSSDFSTPCLMYEKFVNITVKSLYPNPTVQLRKALNTNLDFFFQGVAAGCTQVFPYGRD test_WT_idx001218 test +2-oxohexanoate NCC(=O)O MIVPLQGAQMLQMLEKSLRKYLPESLKVYGTVYHMIHGNPFNLKALVDKWPDFNTVVVRPQEQEMTDDLDFYINTYQVYSKDPQNCQEFLESSEVINWKQHLQIQSSQSHLNKTIQNLASIQSFQIKHSENILYVSSETIKKLFPSLLDTKNLSTGSGKPKAIDQDKFKLSSLDVVHAALVNKFWLFGGNERSQRFIERCIKNFPSSCVLGPEGTPASWTLMDQTGEMRMGGTMPEYRLQGLVSFVVHSQDQIMTKRGYPVYSHTEKSNIAMQKMSYTLQHLPMPCAWNQWKCMPM test_WT_idx008207 test +mg2+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAHKIVIIGSGPAGHTAAIYAARANLNPVMYEGFMAGGIAAGGQLTTTTEVENFPGFPEGIDGTKLTQLFREQSIKYGTKIITQTITKVDFSSRPFKLWSDDELIEAQAVIIATGATAKRMNVIGEDIYWQRGISACAVCDGALPIYRNKELVVVGGGDSAVEEASHLTKFASKVYLVHRRDSLRASKIMQKRATTHPKIEIIWNSQVKEAKGDGKSLTSLTLENTTNGQKKELPVGGLFYAIGHKPNTDIFQGILDLDESGYIKTVPGSTKTNIEGIFAAGDVQDKIYRQAVSAAGSGCMAALDAERWLESREEE test_WT_idx007948 test +l-tryptophan N[C@@H](Cc1ccc(O)cc1)C(O)=N[C@@H](CO)C(O)=N[C@@H](CO)C(=O)O MPWLLSAPKLVPAVANVRGLSGCMLCSQRRYSLQPVPERRIPNRYLGQPSPFTHPHLLRPGEVTPGLSQVEYALRRHKLMSLIQKEAQGQSGTDQTVVVLSNPTYYMSNDIPYTFHQDNNFLYLCGFQEPDSILVLQSLPGKQLPSHKAILFVPRRDPSRELWDGPRSGTDGAIALTGVDEAYTLEEFQHLLPKMKAETNMVWYDWMRPSHAQLHSDYMQPLTEAKAKSKNKVRGVQQLIQRLRLIKSPAEIERMQIAGKLTSQAFIETMFTSKAPVEEAFLYAKFEFECRARGADILAYPPVVAGGNRSNTLHYVKNNQLIKDGEMVLLDGGCESSCYVSDITRTWPVNGRFTAPQAELYEAVLEIQRDCLALCFPGTSLENIYSMMLTLIGQKLKDLGIMKNIKENNAFKAARKYCPHHVGHYLGMDVHDTPDMPRSLPLQPGMVITIEPGIYIPEDDKDAPEKFRGLGVRIEDDVVVTQDSPLILSADCPKEMNDIEQICSQAS test_WT_idx003387 test +arachidonate CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MDTTVPTFSLAELQQGLHQDEFRRCLRDKGLFYLTDCGLTDTELKSAKDLVIDFFEHGSEAEKRAVTSPVPTMRRGFTGLESESTAQITNTGSYSDYSMCYSMGTADNLFPSGDFERIWTQYFDRQYTASRAVAREVLRATGTEPDGGVEAFLDCEPLLRFRYFPQVPEHRSAEEQPLRMAPHYDLSMVTLIQQTPCANGFVSLQAEVGGAFTDLPYRPDAVLVFCGAIATLVTGGQVKAPRHHVAAPRRDQIAGSSRTSAVFFLRPNADFTFSVPLARECGFDVSLDGETATFQDWIGGNYVNIRRTSKA test_MD_idx003814 test +l-glutamate OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)C[C@@H]1O MSPIHVRAHPGDVAERVLLPGDPGRAEWIAKTFLQNPRRYNDHRGLWGYTGLYKGVPVSVQTTGMGTPSAAIVVEELVRLGARVLVRVGTAGAASSDLAPGELIVAQGAVPLDGTTRQYLEGRPYAPVPDPEVFRALWRRAEALGYPHRVGLVASEDAFYATTPEEARAWARYGVLAFEMEASALFLLGRMRGVRTGAILAVSNRIGDPELAPPEVLQEGVRRMVEVALEAVLEV test_WT_idx008911 test +myristoyl-coa N[C@@H](CCSC[C@H]1OC(O)[C@H](O)[C@@H]1O)C(=O)O MPLLDSFTVDHTRMEAPAVRVAKTMNTPHGDAITVFDLRFCVPNKEVMPERGIHTLEHLFAGFMRNHLNGNGVEIIDISPMGCRTGFYMSLIGTPDEQRVADAWKAAMEDVLKVQDQNQIPELNVYQCGTYQMHSLQEAQDIARSILERDVRINSNEELALPKEKLQELHI test_WT_idx004264 test +adenosine Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSPSKMNATVGSTSEVEQKIRQELALSDEVTTIRRNAPAAVLYEDGLKENKTVISSSGALIAYSGVKTGRSPKDKRIVEEPTSKDEIWWGPVNKPCSERTWSINRERAADYLRTRDHIYIVDAFAGWDPKYRIKVRVVCARAYHALFMTNMLIRPTEEELAHFGEPDFTVWNAGQFPANLHTQDMSSKSTIEINFKAMEMIILGTEYAGEMKKGIFTVMFYLMPVHHNVLTLHSSANQGIQNGDVTLFFGLSGTGKTTLSADPHRLLIGDDEHCWSDHGVFNIEGGCYAKCINLSAEKEPEIFDAIKFGSVLENVIYDEKSHVVDYDDSSITENTRCAYPIDYIPSAKIPCLADSHPKNIILLTCDASGVLPPVSKLTPEQVMYHFISGYTSKMAGTEQGVTEPEPTFSSCFGQPFLALHPIRYATMLATKMSQHKANAYLINTGWTGSSYVSGGKRCPAKYTRAILDSIHDGSLANETYETLPIFNLQVPTKVNGVPAELLNPAKNWSQGESKYRGAVTNLANLFVQNFKIYQDRATPDVLAAGPQFE test_MD_idx007927 test +pyridine-3-aldehyde O=P(O)(O)OC1OC[C@H](O)[C@H](O)[C@H]1O MASTVDSNFFSSVPALHSNLGLLSPDQIELAKILLENGQSHLFQQWPELGVDDKEKLAFFDQIARLNSSYPGGLAAYIKTAKELLADSKVGKNPYDGFSPSVPSGENLTFGTDNFIEMEKRGVVEARNAAFVLVAGGLGERLGYNGIKVALPRETTTGTCFLQHYIESILALQEASNKIDSDGSERDIPFIIMTSDDTHSRTLDLLELNSYFGMKPTQVHLLKQEKVACLDDNDARLALDPHNKYSIQTKPHGHGDVHSLLYSSGLLHKWLEAGLKWVLFFQDTNGLLFNAIPASLGVSATKQYHVNSLAVPRKAKEAIGGISKLTHVDGRSMVINVEYNQLDPLLRASGFPDGDVNCETGFSPFPGNINQLILELGPYKDELQKTGGAIKEFVNPKYKDSTKTAFKSSTRLECMMQDYPKTLPPTARVGFTVMDIWLAYAPVKNNPEDAAKVPKGNPYHSATSGEMAIYRANSLILQKAGVKVEEPVKQVLNGQEVEVWSRITWKPKWGMIFSDIKKKVSGNCEVSQRSTMAIKGRNVFIKDLSLDGALIVDSIDDAEVKLGGLIKNNGWTMESVDYKDTSVPEEIRIRGFRFNKVEQLEKKLTQPGKFSVED test_WT_idx010125 test +dhurrin OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O MAKIIFPEDFIWGAATSSYQIEGAFNEDGKGESIWDRFSHTPGKIENGDTGDIACDHYHLYREDIELMKEIGIRSYRFSTSWPRILPEGKGRVNQKGLDFYKRLVDNLLKANIRPMITLYHWDLPQALQDKGGWTNRDTAKYFAEYARLMFEEFNGLVDLWVTHNEPWVVAFEGHAFGNHAPGTKDFKTALQVAHHLLLSHGMAVDIFREEDLPGEIGITLNLTPAYPAGDSEKDVKAASLLDDYINAWFLSPVFKGSYPEELHHIYEQNLGAFTTQPGDMDIISRDIDFLGINYFSRMVVRHKPGDNLFNAEVVKMEDRPSTEMGWEIYPQGLYDILVRVNKEYTDKPLYITENGAAFDDKLTEEGKIHDEKRINYLGDHFKQAYKALKDGVPLRGYYVWSLMDNFEWAYGYSKRFGLIYVDYENGNRRFLKDSALWYREVIEKGQVEAN test_MD_idx006943 test +carbamoyl phosphate N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MRIYVLGAGSIGSLFGALLARAGNDVTLIGRREQVDAINKNGLHVFGAEEFTVKPKATIYAPEEPPDLLILAVKSYSTKTALECARQCIGRNTWVLSIQNGLGNEELALKYTPNVMGGVTTNGAMLVEWGKVLWAGKGITVIGRYPTGRDDFVDEVASVFNEAGIDTSVTENAIGWKWAKAIVNSVINGLGTVLEVKNGHLKDDPHLEGISVDIAREGCMVAQQLGIEFEIHPLELLWDTIERTRENYNSTLQDIWRGRETEVDYIHGKIVEYARSVGMEAPRNELLWVLVKAKERINRGKTRNISEGC test_WT_idx004918 test +4-hydroxybenzaldehyde N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MTKKIKCALIGPGNIGTDLLAKLQRSPVLEPIWMVGIDPESDGLKRAREMGIKTTADGVDGLIPHMQADGVQIVFDATSAYVHADNSRKVNALGALMIDLTPAAIGPFCVPTVNLKEHVGKGEMNVNMVTCGGQATIPMVAAVSRVQPVAYGEIVATVSSKSAGPGTRKNIDEFTRTTAGAVEKVGGAKKGKAIIILNPAEPPLIMRDTVHCLLESEPDQAKITESIHAMIKEVQKYVPGYKLVNGPVFDGLRVSVYLEVEGLGDYLPKYAGNLDIMTAAAARTAEMFAEEILAGQLTLQPVHA test_WT_idx004082 test +cephalothin COC(=O)c1cccnc1 MGASEAGSEKGGVTMSAKRALILVDVQNDFLPGGSLAVPDGDRIIPVLNRYIELFHRAGLPIYATRDWHPEQTREFQAYGGLWPPHCVQGTRGAEFHPDLKLTPETIIISKGMDPNEDSYSGFQGRTADGVAFAEELKRRGIEHLYVGGVATDYCVRHTVLDARRLGFRVTVLEDAIRGVDLTPGDSERALREMMEAGASLARFEDVAREMSAPAEAAPR test_MD_idx007317 test +nadp+ N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MTKPIVFSGAQPSGELTIGNYMGALRQWVNMQDDYHCIYCIVDQHAITVRQDAQKLRKATLDTLALYLACGIDPEKSTIFVQSHVPEHAQLGWALNCYTYFGELSRMTQFKDKSARYAENINAGLFDYSVLMAADILLYQTNLVPVGEDQKQHLELSRDIAQRFNALYGEIFKVPEPFIPKSGARVMSLLEPTKKMSKSDDNRNNVIGLLEDPKSVVKKIKRAVTDSDEPPVVRYDVQNKAGVSNLLDILSAVTGQSIPELEKQFEGKMYGHLKGEVADAVSGMLTELQERYHRFRNDEAFLQQVMKDGAEKASAHASRTLKAVYEAIGFVAKP test_MD_idx002426 test +phenazine methosulfate N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MTGLLDGKRILVSGIITDSSVAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL test_MD_idx004252 test +indolepyruvate O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO MDRRRFLVGLLGLGLARGQGLRVEEVVGGLEVPWALAFLPDGGMLIAERPGRIRLFREGRLSTYAELPVYHRGESGLLGLALHPRFPEAPYVYAYRTVAEGGLRNQVVRLRHLGERGVLDRVVLDGIPARPHGLHSGGRIAFGPDGMLYVTTGEVKERELAQDLASLGGKILRLTPEGEPAPGNPFLGRRGARPEVYSLGHRNPQGLAWHPKTGELFSSEHGPSGEQGYGHDEVNLIVPGGNYGWPRVVGRGNDPRYRDPLYFWPQGFPPGNLAFFRGDLYVAGLRGQALLRLVLEGERGRWRVLRVETALSGFGRLREVQVGPDGALYVTTSNRDGRGQVRPGDDRVLRLL test_MD_idx003472 test +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAVTQTAQACDLVIFGAKGDLARRKLLPSLYQLEKAGQLNPDTRIIGVGRADWDKAAYTKVVREALETFMKETIDEGLWDTLSARLDFCNLDVNDTAAFSRLGAMLDQKNRITINYFAMPPSTFGAICKGLGEAKLNAKPARVVMEKPLGTSLATSQEINDQVGEYFEECQVYRIDHYLGKETVLNLLALRFANSLFVNNWDNRTIDHVEITVAEEVGIEGRWGYFDKAGQMRDMIQNHLLQILCMIAMSPPSDLSADSIRDEKVKVLKSLRRIDRSNVREKTVRGQYTAGFAQGKKVPGYLEEEGANKSSNTETFVAIRVDIDNWRWAGVPFYLRTGKRLPTKCSEVVVYFKTPELNLFKESWQDLPQNKLTIRLQPDEGVDIQVLNKVPGLDHKHNLQITKLDLSYSETFNQTHLADAYERLLLETMRGIQALFVRRDEVEEAWKWVDSITEAWAMDNDAPKPYQAGTWGPVASVAMITRDGRSWNEFE test_WT_idx000849 test +d-galactose CC(=O)Oc1ccc2c(C)cc(=O)oc2c1 MILRILNLVMLAILARTTFAQLQQVTNFGPNPTNVGIYAYRPSGLPANPALIVAMHYCTGTAQAYYSGTRYATLANTYKFIVIYPNAPDSGGCWDVHTNATLTHDAGGDSLGIASAIRYAINTWGVDRNRVFATGTSSGAMMTNVLAGAYPDLIKAGAAFAGVPYGCFAGPGMWNSQCAQGQLTKTAQQWGDQVRSGYPGYTGSRPKMQIWHGTRDETLNYNNFDEAIKQWTNIFGYSTTATQVQQNSPLSGWTRSTYGPNFQAISAANVPHNIPVQENDVLNWFGITGGGPTTTTTTTGPTQPPTTTTPGGPLQTQWGQCGGIGWTGPTACQPPFTCQYTNDWYSQCR test_WT_idx010518 test +d-glyceraldehyde 3-phosphate O=P([O-])([O-])OP(=O)([O-])[O-] MSFRFGQHLIKPSVVFLKTELSFALVNRKPVVPGHVLVCPLRPVERFRDMSPEEVADLFQAAQRVGTVVEKHFQGTSLTFSMQDGPEAGQTVKHVHVHILPRKAGDFHRNDSIYDALEKHDREDKDSPALWRSEEEMAAEAAALRVYFQ test_WT_idx003912 test +d-apiose N[C@@H](CC(=O)O)C(=O)O MKTIGILGGMGPLATAELFRRIVIKTPAKRDQEHPKVIIFNNPQIPDRTAYILGKGEDPRPQLIWTAKRLEECGADFIIMPCNTAHAFVEDIRKAIKIPIISMIEETAKKVKELGFKKAGLLATTGAIVSGVYEKEFSKYGVEIMTPTEDEQKDVMRGIYEGVKAGNLKLGRELLLKTAKILEERGAECIIAGCTEVSVVLKQDDLKVPLIDPMDVIAEVAVKVALEK test_MD_idx002252 test +l-methionine OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O RHAGSAHTF test_WT_idx004384 test +atp S MYNKETICVQGNYKPGNGEPRVLPLYQSTTFKYSSIDQLAELFDLKVDGHIYSRISNPTIQAFEEKISLLEGGVSSVAVSSGQSANMLAVLNICKSGDSILCSSKVYGGTFNLLGPSLKKFGIDLISFDLDSSEDEIVELAKENTKVVFAETLANPTLEVIDFEKIANVAKRINVPFIVDNSLASPVLCNPLKYGANIVTHSTTKYLDGHASSVGGIIVDGGNFNWDNGKFPELVEPDPTYHGISYTQKFGNAAYATKARVQLLRDYGNCLSPFNAYLTNLNVETLHLRMERHSENALKIARFLEKHENVDWINYPGLEDNKYYENAKKYLSRGCSGVLSFGVRGGLENAKKFVEKLQIASLVTHVSDVRTCVIHPASTTHRQLTEEQLIASGVLPSLIRLSVGIENVEDLIADLNQALNF test_WT_idx009217 test +4-nitrophenyl phosphate CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CF MKDGMRVGERFTHDFVVPPHKTVRHLYPESPEFAEFPEVFACGFMVGLMEWACVRAMAPYLEPGEGSLGTAICVTHTAATPPGLTVTVTAELRSVEGRRLSWRVSAHDGVDEIGSGTHERAVIHLEKFNAKVRQKTPAG test_MD_idx006762 test +udp-n-acetyl-alpha-d-glucosamine CC(=O)Oc1ccc2c3c1O[C@H]1[C@@H](OC(C)=O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341 MRPPQCLLHTPSLASPLLLLLLWLLGGGVGAEGREDAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPGGTGGNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLSDTPEALINAGDFHGLQVLVGVVKDEGSYFLVYGAPGFSKDNESLISRAEFLAGVRVGVPQVSDLAAEAVVLHYTDWLHPEDPARLREALSDVVGDHNVVCPVAQLAGRLAAQGARVYAYVFEHRASTLSWPLWMGVPHGYEIEFIFGIPLDPSRNYTAEEKIFAQRLMRYWANFARTGDPNEPRDPKAPQWPPYTAGAQQYVSLDLRPLEVRRGLRAQACAFWNRFLPKLLSATDTLDEAERQWKAEFHRWSSYMVHWKNQFDHYSKQDRCSDL test_WT_idx010517 test +vitamin d3 CSc1ccc(C)cc1 MAKKVAVIGAGVSGLISLKCCVDEGLEPTCFERTEDIGGVWRFKENVEDGRASIYQSVVTNTSKEMSCFSDFPMPEDFPNFLHNSKLLEYFRIFAKKFDLLKYIQFQTTVLSVRKCPDFSSSGQWKVVTQSNGKEQSAVFDAVMVCSGHHILPHIPLKSFPGMERFKGQYFHSRQYKHPDGFEGKRILVIGMGNLGSDIAVELSKNAAQVFISTRHGTWVMSRISEDGYPWDSVFHTRFRSMLRNVLPRTAVKWMIEQQMNRWFNHENYGLEPQNKYIMKEPVLNDDVPSRLLCGAIKVKSTVKELTETSAIFEDGTVEENIDVIIFATGYSFSFPFLEDSLVKVENNMVSLYKYIFPAHLDKSTLACIGLIQPLGSIFPTAELQARWVTRVFKGLCSLPSERTMMMDIIKRNEKRIDLFGESQSQTLQTNYVDYLDELALEIGAKPDFCSLLFKDPKLAVRLYFGPCNSYQYRLVGPGQWEGARNAIFTQKQRILKPLKTRALKDSSNFSVSFLLKILGLLAVVVAFFCQLQWS test_MD_idx003696 test +quinoline 3-carboxamide O=C([O-])[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO MEQTWRWYGPNDPVSLADVRQAGATGVVTALHHIPNGEVWSVEEILKRKAIIEDAGLVWSVVESVPIHEDIKTHTGNYEQWIANYQQTLRNLAQCGIRTVCYNFMPVLDWTRTDLEYVLPDGSKALRFDQIEFAAFEMHILKRPGAEADYTEEEIAQAAERFATMSDEDKARLTRNIIAGLPGAEEGYTLDQFRKHLELYKDIDKAKLRENFAVFLKAIIPVAEEVGVRMAVHPDDPPRPILGLPRIVSTIEDMQWMVDTVNSMANGFTMCTGSYGVRADNDLVDMIKQFGPRIYFTHLRSTMREDNPKTFHEAAHLNGDVDMYEVVKAIVEEEHRRKAEGKEDLIPMRPDHGHQMLDDLKKKTNPGYSAIGRLKGLAEVRGVELAIQRAFFSR test_WT_idx013029 test +atp O=C([O-])[C@H](O)[C@@H](O)[C@H](O)CO MTGRKIAFLGTGLMGAPMARRLLGAGFAVTVWNRDRNKADALVADGATVAATAAEAAKGASVLFTMLTNGGAVSEVLFGSGVTDALAPGAVVIDNSSIAPPMAREHAAKLAERGFRHIDAPVSGGVVGAAAGALAIMAGGDADVIDSVRDVLAPLGRVTHVGPSGTGQLAKLGNQQIVAVTIGAIAEAMLLVEAGGGSREAFRAAIRGGFAESRILELHGQRMIDRNFEPGGTSRNQLKDLDAVLAAARSLSLHLPLTETVRTEFAEFVENGGAESDHSGLLLHLENKNGRGKA test_WT_idx005768 test +ampicillin Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C MNVMNINTSHELGLKPIDTENPREIRNLLGQFATGVTVITTRGRDGRKIGMTANSFSSLSLDPPLILWSLSKTAPSLPDFTEAEYFAIHMLAQEHHSLSGHFARGSEDKFASIAHRECERGLPLLEDVLATLVCKNINQYEGGDHLIFIGQIEHYQQRIGEPLVFHAGKYRIAAEHPELSA test_WT_idx007757 test +nad+ CC(=O)C(C)(O)C(=O)O MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALQKEAIAEKRASWRKATENGFKVGTYEELIPQADLVINLTPDKQHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG test_MD_idx000331 test +atp O=C(O)c1ccccc1[O-] MSIPFTRWPEEFARRYREKGYWQDLPLTDILTRHAASDSIAVIDGERQLSYRELNQAADNLACSLRRQGIKPGETALVQLGNVAELYITFFALLKLGVAPVLALFSHQRSELNAYASQIEPALLIADRQHALFSGDDFLNTFVTEHSSIRVVQLLNDSGEHNLQDAINHPAEDFTATPSPADEVAYFQLSGGTTGTPKLIPRTHNDYYYSVRRSVEICQFTQQTRYLCAIPAAHNYAMSSPGSLGVFLAGGTVVLAADPSATLCFPLIEKHQVNVTALVPPAVSLWLQALIEGESRAQLASLKLLQVGGARLSATLAARIPAEIGCQLQQVFGMAEGLLNYTRLDDSAEKIIHTQGYPMCPDDEVWVADAEGNPLPQGEVGRLMTRGPYTFRGYYKSPQHNASAFDANGFYCSGDLISIDPEGYITVQGREKDQINRGGEKIAAEEIENLLLRHPAVIYAALVSMEDELMGEKSCAYLVVKEPLRAVQVRRFLREQGIAEFKLPDRVECVDSLPLTAVGKVDKKQLRQWLASRASA test_MD_idx009215 test +(r)-3-hydroxybutanoate CCCCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1 MAIAAGIMRDYALYSGELQEKIELLVYLPSNFSPLHKYSLLIAQDGKDYFMYGKVKRVIETLMEEGTIDRTIVVGIPYRNVNDRYEKYHPAGQKHEAYIRFLAHELVPFLDHELPTYQMGKGRALIGDSLGGTISLLAGLLYPHTFGNIAMQSPYIDDSVLARIRAFRDPSLLSIYHSVGTEETAVKTTDGHVRDFITPNRVARDLFMEKQFAYTYHEFAGGHAWTYWQPDLPRAVSAILSL test_WT_idx010356 test +h2o2 OC[C@H]1O[C@@H](OC2[C@@H](CO)O[C@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)C1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O ASSFEWFGSNESGAEFGSGNIPGVEGTDYTFPNTTAIQILIDAGMNIFRVPFLMERMIPTEMTGSLDTAYFEGYSEVINYITGKGAHAVVDPHNFGRYYGTPISSTSDFQTFWSTLASQFKSNDLVIFDTNNEYHDMDESVVVALNQAAIDGIRDAGATTQYIFVEGNAYSGAWTWTTYNTAMVNLTDPSDLIVYEMHQYLDSDGSGTSDQCVSSTVGQERVVDATTWLQSNGKLGILGEFAGGANSVCEEAVEGMLDYLAENSDVWLGASWWSAGPWWQDYIYSMEPPNGIAYESYLSILETYF test_WT_idx011307 test +nadph NCC(=O)O MKRHYEAVVIGGGIIGSAIAYYLAKENKNTALFESGTMGGRTTSAAAGMLGAHRECEERDAFFDFAMHSQRLYKGLGEELYALSGVDIRQHNGGMFKLAFSEEDVLQLRQMDDLDSVSWYSKEEVLEKEPYASGDIFGASFIQDDVHVEPYFVCKAYVKAAKMLGAEIFEHTPVLHVERDGEALFIKTPSGDVWANHVVVASGVWSGMFFKQLGLNNAFLPVKGECLSVWNDDIPLTKTLYHDKCYIVPRKSGRLVVGATRKPGDWSETPDLGGLESVMKKAKTMLPAIQNMKVDRFWAGLRPGTKDGKPYIGRHPEDSRILFAAGHFRNGILLAPATGALISDLIMNKEVNQDWLHAFRIDRKEAVQI test_MD_idx004493 test +sepiapterin O=C(O)CC(C(=O)O)C(O)C(=O)O MQYEKVKPPENGEKIRYENGKLIVPDNPIIPYFEGDGIGKDVVPAAIRVLDAAADKIGKEVVWFQVYAGEDAYKLYGNYLPDDTLNAIKEFRVALKGPLTTPVGGGYRSLNVTIRQVLDLYANVRPVYYLKGVPSPIKHPEKVNFVIFRENTEDVYAGIEWPRGSEEALKLIRFLKNEFGVTIREDSGIGIKPISEFATKRLVRMAIRYAIENNRKSVTLVHKGNIMKYTEGAFRDWGYEVAKQEFGEYCITEDELWDKYGGKQPEGKIVVKDRIADNMFQQILTRTDEYDVIALPNLNGDYLSDAAAALIGGLGIAPGSNIGDGIGVFEPVHGSAPKYAGQNKVNPTAEILTGALMFEYIGWKDASEMIKKAVEMTISSGIVTYDIHRHMGGTKVGTREFAEAVVENLQSL test_WT_idx000809 test +serotonin NC1CCCCC1 MCRSRQAARSKREESALTHLNTYESVTPDPDVDVIIIGAGISGSAAAKALHDQGASVLVVEANDRIGGRTWTEQEGAPGGPIDYGGMFIGETHTHLIELGTSLGLEMTPSGKPGDDTYIVAGNVLRAPDDQLDPNLPFVPEFLSSLKALDELADSVGWDQPWASPNAAALDSKTVATWLAETIESEEVRRLHTVIVNTLLGADPYEVSLLYWAYYVSECEGIQSLMGTRDGAQWAWWFGGAAQVSWRIADAIGRDKFLLEWPVDRIEHDESGVTLFSGQRSLRARHIVIAMSPLAANQIRFEPALPTSRAQLQARAPMGRYYKVQARYPSSFWVEQGYSGALLDTEDVGVFLMDGTKPTDTLATLIGFIGGSNYDRWAAHTPQERERAFLDLLVKAFGPQAADPSYFHETDWTQQEWAKGGPVTYMPPGVLANFGAALRDPVGKVHFAGTEASFQWSGYMEGGVRAGQKAAAAIAEELERTANKGALV test_MD_idx004463 test +(s)-3-sulfolactaldehyde CC(=O)Oc1ccc([N+](=O)[O-])cc1 MKPENKLPVLDLISAEMKTVVNTLQPDLPSWPATGTIAEQRQYYTLERRFWNAGAPEMATRAYMVPTKYGQVETRLFCPQPDSPATLFYLHGGGFILGNLDTHDRIMRLLASYSQCTVIGIDYTLSPEARFPQAIEEIVAACCYFHQQAEDYQINMSRIGFAGDSAGAMLALASALWLRDKQIDCGKVAGVLLWYGLYGLRDSVTRRLLGGVWDGLTQQDLQMYEEAYLSNDADRESPYYCLFNNDLTREVPPCFIAGAEFDPLLDDSRLLYQTLAAHQQPCEFKLYPGTLHAFLHYSRMMKTADEALRDGAQFFTAQL test_WT_idx010513 test +2-phospho-d-glycerate CNC(C)C1CCC(N)C(OC2C(N)CC(N)C(OC3OCC(C)(O)C(NC)C3O)C2O)O1 MNIKPASEASLKDWLELRNKLWSDSEASHLQEMHQLLAEKYALQLLAYSDHQAIAMLEASIRFEYVNGTETSPVGFLEGIYVLPAHRRSGVATMLIRQAEVWAKQFSCTEFASDAALDNVISHAMHRSLGFQETEKVVYFSKKID test_WT_idx008462 test +l-erythrulose CCCCCC(/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)OO MSRQSISLRFPLLLLLLSPSPVFSADPGAPAPVNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPEIWTWLRTTLRPSPSFIHFLLTHGRWLWDFVNATFIRDTLMRLVLTVRSNLIPSPPTYNIAHDYISWESFSNVSYYTRILPSVPRDCPTPMDTKGKKQLPDAEFLSRRFLLRRKFIPDPQSTNLMFAFFAVHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDNLERQYQLRLFKDGKLKYQMLNGEVYPPSVEEAPVLMHYPRGIPPQSQMAVGQEVFGLLPGLMLYATIWLREHNRVCDLLKAEHPTWGDEQLFQTARLILIGETIKIVIEEYVQQLSGYFLQLKFDPELLFGAQFQYRNRIAMEFNQLYHWHPLMPDSFRVGPQDYSYEQFLFNTSMLVDYGVEALVDAFSRQPAGRIGGGRNIDHHILHVAVDVIKESRVLRLQPFNEYRKRFGMKPYTSFQELTGEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEMGAPFSLKGLLGNPICSPEYWKASTFGGEVGFNLVKTATLKKLVCLNTKTCPYVSFHVPDPRQEDRPGVERPPTEL test_MD_idx000627 test +3-dehydroshikimate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MELRHTPARDLDKFIEDHLLPNTCFRTQVKEAIDIVCRFLKERCFQGTADPVRVSKVVKGGSSGKGTTLRGRSDADLVVFLTKLTSFEDQLRRRGEFIQEIRRQLEACQREQKFKVTFEVQSPRRENPRALSFVLSSPQLQQEVEFDVLPAFDALGQWTPGYKPNPEIYVQLIKECKSRGKEGEFSTCFTELQRDFLRNRPTKLKSLIRLVKHWYQTCKKTHGNKLPPQYALELLTVYAWEQGSRKTDFSTAQGFQTVLELVLKHQKLCIFWEAYYDFTNPVVGRCMLQQLKKPRPVILDPADPTGNVGGGDTHSWQRLAQEARVWLGYPCCKNLDGSLVGAWTMLQKI test_WT_idx010191 test +cyanidin 3-o-glucoside OCc1ccccc1 MSIIKSYAAKEAGSELELYEYDAGELRPEDVEVQVDYCGICHSDLSMIDNEWGFSQYPLVAGHEVIGRVAALGSAAQEKGVKVGQRVGVGWTARSCGHCDACISGNQINCLEGAVATILNRGGFAEKLRADWQWVIPLPESIDIESAGPLLCGGITVFKPLLMHHITATSRVGVIGIGGLGHIAIKLLHAMGCEVTAFSSNPSKEQEVLAMGADKVVNSRDPDALNALAGQFDLIINTVNVDLDWQPYFEALAYGGHFHTVGAVMKPLPVPAFTLIAGDRSISGSATGTPYELRKLMKFAGRSKVSPTTELFPMSQINEAIQHVRDGKARYRVVLQADF test_WT_idx004782 test +nadph O=C(O)CC[C@H](C(=O)O)[C@@H](O)C(=O)O MAYRICLIEGDGIGHEVIPAARRVLEATGLPLEFVEAEAGWETFERRGTSVPEETVEKILSCHATLFGAATSPTRKVPGFFGAIRYLRRRLDLYANVRPAKSRPVPGSRPGVDLVIVRENTEGLYVEQERRYLDVAIADAVISKKASERIGRAALRIAEGRPRKTLHIAHKANVLPLTQGLFLDTVKEVAKDFPLVNVQDIIVDNCAMQLVMRPERFDVIVTTNLLGDILSDLAAGLVGGLGLAPSGNIGDTTAVFEPVHGSAPDIAGKGIANPTAAILSAAMMLDYLGEKEAAKRVEKAVDLVLERGPRTPDLGGDATTEAFTEAVVEALKSL test_WT_idx000933 test +4-chlorobenzoyl-coa C/C=C/c1ccc(O)c(OC)c1 MATFDRNDPQLAGTMFPTRIEANVFDLEIEGEIPRAINGSFFRNTPEPQVTTQPFHTFIDGDGLASAFHFEDGQVDFVSRWVCTPRFEAERSARKSLFGMYRNPFTDDPSVEGIDRTVANTSIITHHGKVLAAKEDGLPYELDPQTLETRGRYDYKGQVTSHTHTAHPKFDPQTGEMLLFGSAAKGERTLDMAYYIVDRYGKVTHETWFKQPYGAFMHDFAVTRNWSIFPIMPATNSLERLKAKQPIYMWEPERGSYIGVLPRRGQGKDIRWFRAPALWVFHVVNAWEEGNRILIDLMESEILPFPFPNSQNLPFDPSKAVPRLTRWEIDLNSGNDEMKRTQLHEYFAEMPIMDFRFALQDHRYAYMGVDDPRRPLAHQQAEKIFAYNSLGVWDNHRKDYELWFTGKMSAAQEPAFVPRSPDAPEGDGYLLSVVGRLDEDRSDLVILDTQCLAAGPVATVKLPFRLRAALHGCWQSKN test_WT_idx006643 test +mg2+ COc1cc(/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)O)ccc1O MPAVLSSVLSNITDFVVHEGNGVKGLADMGLQSLPKQYIQPAEERITTSTVIVDDTIPVIDLSEWGSDPKVGDLICEAAEKWGFFQIVNHGVPLEVLEEVKAATYRFFRLPAEEKNKHSKDNSPSNNVRYGTSFTPHAEKALEWKDFLSLFYVSDEEAAALWPSACRDEALTFMRNCDAVIKRLLKSLMKGLNVTEIDGTKESLLMGSKRINMNYYPKCPNPELTVGVGRHSDVSTLTILLQDQIGGLYVRKLDSDTWVHVPPINGAIVINVGDALQILSNGRYKSIEHRVIANGSNNRISVPIFVNPRPNDIIGPLPELLESGEKAVYKNVLYSDYVKHFFRKAHDGKETVDFAKIN test_WT_idx006699 test +nadph O=C1Nc2ccccc2C1=O MNSKQQTVRLSDGHFIPVLGFGTYAPREVPKSKALEATKIAIDAGFRHIDSAAVYQNEKEVGLAIRSKIADGTVKREDIFYTSKVWCTFNHPERVQVCLEQSLKQLQLEYVDLYLIHFPMALKPEEDLKAKDENEKLLFDVVDICDTWKAMEKCKDAGLAKSIGVSNFNRRQLEKILNKPGLKHRPVCNQVECHPYLNQRKLLDFCKSKDIVLVAYSALGSHRETRCVDKSLPVLLADPVLCAIAKKYNWTPALIALRYQLERGVVVLAKSFTEKRIKENMQVFEFQLTSEDMKVLDGLNKNIRYMSGSRFQGHPDFPFLDEY test_WT_idx000882 test +cu2+ CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)Cc3cccs3)[C@H]2SC1 MFKLLSKLLVYLTASIMAIASPLAFSVDSSGEYPTVSEIPVGEVRLYQIADGVWSHIATRSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEVEGSEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYPEAQFVIPGHGLPGGLDLLKHTTNVVKAHTNRSVVE test_WT_idx003768 test +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MLRAALSTARRGPRLSRLLSAAATSAVPAPNQQPEVFCNQIFINNEWHDAVSKKTFPTVNPSTGEVICQVAEGNKEDVDKAVKAAQAAFQLGSPWRRMDASDRGRLLYRLADLIERDRTYLAALETLDNGKPYVISYLVDLDMVLKCLRYYAGWADKYHGKTIPIDGDFFSYTRHEPVGVCGQIIPWNFPLLMQAWKLGPALATGNVVVMKVAEQTPLTALYVANLIKEAGFPPGVVNIVPGFGPTAGAAIASHEDVDKVAFTGSTEVGHLIQVAAGSSNLKRVTLELGGKSPNIIMSDADMDWAVEQAHFALFFNQGQCCCAGSRTFVQEDVYDEFVERSVARAKSRVVGNPFDSRTEQGPQVDETQFKKILGYIKSGQQEGAKLLCGGGAAADRGYFIQPTVFGDVKDGMTIAKEEIFGPVMQILKFKTIEEVVGRANNSKYGLAAAVFTKDLDKANYLSQALQAGTVWINCYDVFGAQSPFGGYKMSGSGRELGEYGLQAYTEVKTVTVKVPQKNS test_WT_idx001541 test +isomaltose CC(O)C(O)C1CNc2[nH]c(=N)nc(O)c2N1 MEEKEILWNEAKAFIAACYQELGKEEEVKDRLADIKSEIDLTGSYVHTKEELEHGAKMAWRNSNRCIGRLFWNSLNVIDRRDVRTKEEVRDALFHHIETATNNGKIRPTITIFPPEEKGEKQVEIWNHQLIRYAGYESDGERIGDPASCSLTAACEELGWRGERTDFDLLPLIFRMKGDEQPVWYELPRSLVIEVPITHPDIEAFSDLELKWYGVPIISDMKLEVGGIHYNAAPFNGWYMGTEIGARNLADEKRYDKLKKVASVIGIAADYNTDLWKDQALVELNKAVLHSYKKQGVSIVDHHTAASQFKRFEEQEEEAGRKLTGDWTWLIPPISPAATHIFHRSYDNSIVKPNYFYQDKPYE test_WT_idx006890 test +6-phospho-d-gluconate O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MSNYHVAVLAFPFATHAGLLLGLVQRLANALPNVTFTFFNTSKSNSSLFTTPHDNNIKPFNISDGVPEGYVVGKGGIEALIGLFFKSAKENIQNAMAAAVEESGKKITCVMADAFMWFSGEIAEELSVGWIPLWTSAAGSLSVHVYTDLIRENVEAQGIAGREDEILTFIPGFAELRLGSLPSGVVSGDLESPFSVMLHKMGKTIGKATALPVNSFEELDPPIVEDLKSKFNNFLNVGPFNLTTPPPSANITDEYGCIAWLDKQEPGSVAYIGFGTVATPPPNELKAMAEALEESKTPFLWSLKDLFKSFFPEGFLERTSEYGKIVSWAPQVQVLSHGSVGVFINHCGWNSVLESIAAGVPVICRPFFGDHQLNAWMVEKVWKIGVKIEGGVFTKDGTMLALDLVLSKDKRNTELKQQIGMYKELALNAVGPSGSSAENFKKLVDIITSCN test_WT_idx002278 test +nadph C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MATIFSGGSVSPFLFHTNKGTSFTPKAPILHLKRSFSAKSVASVGTEPSLSPAVQTFWKWLQEEGVITAKTPVKASVVTEGLGLVALKDISRNDVILQVPKRLWINPDAVAASEIGRVCSELKPWLSVILFLIRERSREDSVWKHYFGILPQETDSTIYWSEEELQELQGSQLLKTTVSVKEYVKNECLKLEQEIILPNKRLFPDPVTLDDFFWAFGILRSRAFSRLRNENLVVVPMADLINHSAGVTTEDHAYEVKGAAGLFSWDYLFSLKSPLSVKAGQQVYIQYDLNKSNAELALDYGFIEPNENRHAYTLTLEISESDPFFDDKLDVAESNGFAQTAYFDIFYNRTLPPGLLPYLRLVALGGTDAFLLESLFRDTIWGHLELSVSRDNEELLCKAVREACKSALAGYHTTIEQDRELKEGNLDSRLAIAVGIREGEKMVLQQIDGIFEQKELELDQLEYYQERRLKDLGLCGENGDILGDLGKFF test_MD_idx000909 test +adenosine 3',5'-bisphosphate CC(=O)CC(C)=O MRTYNTTLASLECDDETLRAHLQGADIPTLLLTVAHLTGDLNVLKPAWKPVVAMGVAHSGMTPEVEAEVREDCLQKLLAFRDSGLPVPARPSSEQLHALGTWLMGPVIEPYLPLVAEELVTAEEDPRAPRWHKDHVAAGREFKVVIIGAGVSGMIAALRFKQAGVPFVVYEKGTDVGGTWRENTYPGCRIDINSFFYSFSFARSTWDDCFAPGPQVFSYMQAVARDKGLYDHIQFNTEVTDAHWDEDRQRWQLLCRDSAGQTRVDSNVVVFAVGQLNRPMIPAIPGKETFQGPAFHSAQWDHNVDWSGKRVAVIGTGASAAQFIPQLAKTAADLKVFARTTNWLLPTPDLHEKISDSCKWLLANLPNYSLWYRATKVMPQSVGFLEDVVVDVDYPPTEVAVSARNDQLRRDICAWMEPQFADRPDLRNVLIPDSPVGSKRIIRDNGTWISTLKRDNVSMIRQPIEAIRPTGICCIDGTVHEFDLIVYGTGFHASKFLMPINITGRDGLALREVWKDDDARAYMGMTVPGFPNMFCMYGPNTGLVVYSTIIQFSEFTATYIVDAVRLLLEGGHQSMEIKAQVFESYNQRVDQANGLRAWGFSRVNSWYKNSKGRVTQNFPFNAVEFWHRTHEVQATDYCLS test_WT_idx006802 test +acetate CC(C)[C@H](C(=O)O)[C@@H](O)C(=O)O MGFTVALIQGDGIGPEIVSKSKRILAKINELYSLPIEYIEVEAGDRALARYGEALPKDSLKIIDKADIILKGPVGESAADVVVKLRQIYDMYANIRPAKSIPGIDTKYGNVDILIVRENTEDLYKGFEHIVSDGVAVGMKIITRFASERIAKVGLNFALRRRKKVTCVHKANVMRITDGLFAEACRSVLKGKVEYSEMYVDAAAANLVRNPQMFDVIVTENVYGDILSDEASQIAGSLGIAPSANIGDKKALFEPVHGAAFDIAGKNIGNPTAFLLSVSMMYERMYELSNDDRYIKASRALENAIYLVYKERKALTPDVGGNATTDDLINEIYNKLG test_WT_idx005957 test +n(omega)-(l-arginino)succinate O=C[C@H](O)COP(=O)(O)O MARKYFVAANWKCNGTLESIKSLTNSFNNLDFDPSKLDVVVFPVSVHYDHTRKLLQSKFSTGIQNVSKFGNGSGTGEVSAEIAKDLNIEYVIIGHFERRKYFHETDEDVREKLQASLKNNLKAVVCFGESLEQREQNKTIEVITKQVKAFVDLIDNFDNVILAYEPLWAIGTGKTATPEQAQLVHKEIRKIVKDTCGEKQANQIRILYGGSVNTENCSSLIQQEDIDGFLVGNASLKESFVDIIKSAM test_MD_idx008700 test +atp C/C(=C\COP(=O)(O)OP(=O)(O)O)CC[C@@]1(C)[C@@H]2CCCC(C)(C)C2=CC[C@@H]1C MNLVSEKEFLDLPLVSVAEIVRCRGPKVSVFPFDGTRRWFHLECNPQYDDYQQAALRQSIRILKMLFEHGIETVISPIFSDNLLDRGDRYIVQALEGMALLANDEEILSFYKEHEVHVLFYGDYKKRLPSTAQGAAVVKSFDDLTISTSSNTEHRLCFGVFGNDAAESVAQFSISWNETHGKPPTRREIIEGYYGEYVDKADMFIGFGRFSTFDFPLLSSGKTSLYFTVAPSYYMTETTLRRILYDHIYLRHFRPKPDYSAMSADQLNVLRNRYRAQPDRVFGVGCVHDGIWFAEG test_MD_idx005588 test +l-arginine CN(C)c1ccc(N=Nc2ccccc2C(=O)O)cc1 MSKLLVVKAHPLTKEESRSVRALETFLASYRETNPSDEIEILDVYAPETNMPEIDEELLSAWGALRAGAAFETLSENQQQKVARFNELTDQFLSADKVVIANPMWNLNVPTRLKAWVDTINVAGKTFQYTAEGPKPLTSGKKALHIQSNGGFYEGKDFASQYIKAILNFIGVDQVDGLFIEGIDHFPDRAEELLNTAMTKATEYGKTF test_WT_idx007890 test +kojibiose OC[C@H]1O[C@@](CO)(OC[C@@]2(OC[C@@]3(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O MVQVLSVLVIPLLTLFFGYVASSSIDLSVDTSEYNRPLIHFTPEKGWMNDPNGLFYDKTAKLWHLYFQYNPNATAWGQPLYWGHATSNDLVHWDEHEIAIGPEHDNEGIFSGSIVVDHNNTSGFFNSSIDPNQRIVAIYTNNIPDLQTQDIAFSLDGGYTFTKYENNPVIDVSSNQFRDPKVFWHERFKSMDHGCSEIARVKIQIFGSANLKNWVLNSNFSSGYYGNVYGMSRLIEVPIENSDKSKWVMFLAINPGSPLGGSINQYFVGDFDGFQFVPDDSQTRFVDIGKDFYAFQTFSEVEHGVLGLAWASNWQYADQVPTNPWRSSTSLARNYTLRYVIQMLKLTANIDKSVLPDSINVVDKLKKKNVKLTNKKPIKTNFKGSTGLFDFNITFKVLNLNVSPGKTHFDILINSQELNSSVDSIKIGFDSSQSLFYIDRHIPNVEFPRKQFFTDKLAAYLEPLDYDQDLRVFSLYGIVDKNIIELYFNDGTVAMTNTFFMGEGKYPHDIQIVTDTEEPLFELESVIIRELNK test_MD_idx006997 test +glycol O=CC(O)CO MAASCVLLHTGQKMPLIGLGTWKSEPGQVKAAVKYALSVGYRHIDCAAIYGNEPEIGEALKEDVGPGKAVPREELFVTSKLWNTKHHPEDVEPALRKTLADLQLEYLDLYLMHWPYAFERGDNPFPKNADGTICYDSTHYKETWKALEALVAKGLVQALGLSNFNSRQIDDILSVASVRPAVLQVECHPYLAQNELIAHCQARGLEVTAYSPLGSSDRAWRDPDEPVLLEEPVVLALAEKYGRSPAQILLRWQVQRKVICIPKSITPSRILQNIKVFDFTFSPEEMKQLNALNKNWRYIVPMLTVDGKRVPRDAGHPLYPFNDPY test_WT_idx000401 test +nadp+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MGENMKKKVVIIGGGAAGMSAASRVKRLKPEWDVKVFEATEWVSHAPCGIPYVVEGLSTPDKLMYYPPEVFIKKRGIDLHLNAEVIEVDTGYVRVRENGGEKSYEWDYLVFANGASPQVPAIEGVNLKGVFTADLPPDALAIREYMEKYKVENVVIIGGGYIGIEMAEAFAAQGKNVTMIVRGERVLRRSFDKEVTDILEEKLKKHVNLRLQEITMKIEGEERVEKVVTDAGEYKAELVILATGIKPNIELAKQLGVRIGETGAIWTNEKMQTSVENVYAAGDVAETRHVITGRRVWVPLAPAGNKMGYVAGSNIAGKELHFPGVLGTAVTKFMDVEIGKTGLTEMEALKEGYDVRTAFIKASTRPHYYPGGREIWLKGVVDNETNRLLGVQVVGSDILPRIDTAAAMLMAGFTTKDAFFTDLAYAPPFAPVWDPLIVLARVLKF test_WT_idx001948 test +nad+ O=P([O-])([O-])OP(=O)([O-])[O-] MEKTYNPQDIEQPLYEHWEKQGYFKPNGDESQESFCIMIPPPNVTGSLHMGHAFQQTIMDTMIRYQRMQGKNTLWQVGTDHAGIATQMVVERKIAAEEGKTRHDYGREAFIDKIWEWKAESGGTITRQMRRLGNSVDWERERFTMDEGLSNAVKEVFVRLYKEDLIYRGKRLVNWDPKLRTAISDLEVENRESKGSMWHIRYPLADGAKTADGKDYLVVATTRPETLLGDTGVAVNPEDPRYKDLIGKYVILPLVNRRIPIVGDEHADMEKGTGCVAITPAHDFNDYEVGKRHALPMINILTFDGDIRESAQVFDTKGNESDVYSSEIPAEFQKLERFAARKAVVAAVDALGLLEEIKPHDLTVPYGDRGGVVIEPMLTDQWYVRADVLAKPAVEAVENGDIQFVPKQYENMYFSWMRDIQDWCISRQLWWGHRIPAWYDEAGNVYVGRNEDEVRKENNLGADVVLRQDEDVLDTWFSSALWTFSTLGWPENTDALRQFHPTSVMVSGFDIIFFWIARMIMMTMHFIKDENGKPQVPFHTVYMTGLIRDDEGQKMSKSKGNVIDPLDMVDGISLPELLEKRTGNMMQPQLADKIRKRTEKQFPNGIEPHGTDALRFTLAALASTGRDINWDMKRLEGYRNFCNKLWNASRFVLMNTEGQDCGFNGGEMTLSLADRWILAEFNQTIKAYREALDSFRFDIAAGILYEFTWNQFCDWYLELTKPVMNGGTEAELRGTRHTLVTVLEGLLRLAHPIIPFITETIWQRVKVLCGITADTIMLQPFPQYDASQVDEAALADTEWLKQAIVAVRNIRAEMNIAPGKPLELLLRGCSADAERRVNENRGFLQTLARLESITVLPADDKGPVSVTKIIDGAELLIPMAGLINKEDELARLAKEVAKIEGEISRIENKLANEGFVARAPEAVIAKEREKLEGYAEAKAKLIEQQAVIAAL test_MD_idx002437 test +l-aspartate N=c1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(O)n1 MATPPKRSCPSFSASSEGTRIKKISIEGNIAAGKSTFVNILKQLCEEWEVVPEPVARWCNVQSTQDEFEELTMSQKNGGNVLQMMYEKPERWSFTFQTYACLSQIRAQLASLNGKLKDAEKPVLFFERSVYSGRYIFASNLYESECMNETEWTIYQDWHDWMINQFGQSLELDGIIYLQATPETCLHRIYLRGRNEEQGIPLEYLEKLHYKHESWLLHRTLKTNFDYLQEVPILTLDVNEDLKDKYESLVEKVKEFLSTL test_MD_idx006178 test +d-glucose N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MISYVAGALLLAFGLALISVWKFAGGKHRGAKYPNSLPCLPFIGSLLHIGNHLPPHILFCKLQEKYGSLYSFRMGSHYIVIVNHHEHAKEVLLKKGKTFGGRPRAVTTDILTRNAKDIAFANYSPSWKFHRKVVHAALSMFGEGTVAIEKIISREATSLCQSLISFQDNPLDMAPELTRAVTNVVCALCFNTRYKRCDPEFEEMLAYSKGIVDTVAKDSLVDIFPWLQIFPNKDLDILKRSVAIRDKLLQKKLKEHKEAFCNEEVNDLLDALLKAKLSMENNNSNISQEVGLTDDHLLMTVGDIFVAGVETTTTVLKWTMAYLLHYPEVQTKIQEELDFKVGFGRHPVLSDRRILPYLDATISEVLRIRPVAPLLIPHVALQESSIAEYTIPQDARVVINLWSLHHDPNEWENPEEFNPERFLDENGNHVYSPSQSYLPFGAGIRVCLGEALAKMEVFLFLSWILQRFTLELPAGDSLPDLDGKFGVVLQVKKFRVTTKLREAWKNIDLTT test_WT_idx001396 test +mn2+ CSCC[C@H](N)C(=O)O MSQLKDLQTRVLHTPSKWGEPLHAHTFPIFQTSTYLFDDTQMGADLFGGKREGHMYSRMGNPTVEYFEELVNSLEGGVGTAAFGSGMGAIHSATMGLLKAGDHLISGDTLYGSTVELFGNRFKDMGVDVSFVNTASDEAVVKAWKPNTKMVYLESPANPTCKVSDIKGIAKICHEKGAILVVDCTFTTPVFLPALELGADVVLHSITKYINGHGDVVGGVVTTKNPELLQKIKAFRKDTGSLMAPMDAFLCIRGVKTLPMRMKVHMENGLKVAKFLEQHPKIKQVNHPGLESFPGHKIAMEQMKGFGSTFSFEMKSFEAAKKLMEHVKLCGLAVSLGTLDTLIEHPASMTHAAVPEHLLKQQGLTRELVRISVGLENPDDIIADLKQALEQC test_MD_idx008469 test +2-oxobutyrate Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O MAALMTPGTGAPPAPGDFSGEGSQGLPDPSPEPKQLPELIRMKRDGGRLSEADIRGFVAAVVNGSAQGAQIGAMLMAIRLRGMDLEETSVLTQALAQSGQQLEWPEAWRQQLVDAHSTGGVGDKVSLVLAPALAACGCKVPMISGRGLGHTGGTLDKLESIPGFNVIQSPEQMQVLLDQAGCCIVGQSEQLVPADGILYAARDVTATVDSLPLITASILSKKLVEGLSALVVDVKFGGAAVFPNQEQARELAKTLVGVGASLGLRVAAALTAMDKPLGRCVGHALEVEEALLCMDGAGPPDLRDLVTTLGGALLWLSGHAGTQAQGAARVAAALDDGSALGRFERMLAAQGVDPGLARALCSGSPAERRQLLPRAREQEELLAPADGTVELVRALPLALVLHELGAGRSRAGEPLRLGVGAELLVDVGQRLRRGTPWLRVHRDGPALSGPQSRALQEALVLSDRAPFAAPSPFAELVLPPQQ test_MD_idx005538 test +3,4-dichlorobenzaldehyde O=C([O-])/C=C(\CC(=O)C(=O)[O-])C(=O)[O-] MIIDVHGHYTTAPAALGAWRDLQIAGLKDPSKTPSVADLKISDDEIRETIETNQLRLMKERGSDLTIFSPRASFMAHHIGDFQTSSTWAAICNELCFRVSELFPDHFIPAAMLPQSPGVDPATCIPELVKCVEQYGNVGLNLNPDPSGGHWTSPPLSDKSWYPIYEKMVEYDIPAMIHVSTSSNSCFHTTGSHYLNADTTAFMQCLTSDLFKDFPTLKFLIPHGGGAVPYHWGRFRGLAQEMKKPLLEEHLLNNIYFDTCVYHQPGINLLTEVIPTKNILFASEMIGAVRGIDPQTGHYYDDTKRYIEATQNLTADEKHAVYEGNARRVFTRLDKALKAKGL test_MD_idx008285 test +sinigrin N=c1nc(O)c2ncn([C@@H]3O[C@@H]4COP(=O)(O)OC5C(COP(=O)(O)O[C@H]4[C@H]3O)O[C@@H](n3cnc4c(O)nc(=N)[nH]c43)[C@@H]5O)c2[nH]1 MNDLNVLVLEDEPFQRLVAVTALKKVVPGSILEAADGKEAVAILESCGHVDIAICDLQMSGMDGLAFLRHASLSGKVHSVILSSEVDPILRQATISMIECLGLNFLGDLGKPFSLERITALLTRYNARRQDLPRQIEVAELPSVADVVRGLDNGEFEAYYQPKVALDGGGLIGAEVLARWNHPHLGVLPPSHFLYVMETYNLVDKLFWQLFSQGLATRRKLAQLGQPINLAFNVHPSQLGSRALAENISALLTEFHLPPSSVMFEITETGLISAPASSLENLVRLRIMGCGLAMDDFGAGYSSLDRLCEFPFSQIKLARTFVQKMKTQPRSCAVISSVVALAQALGISLVVEGVESDEQRVRLIELGCSIAQGYLFARPMPEQHFLDYCSGS test_MD_idx006856 test +l-tyrosine O=C[C@H](O)CO MPEIITPIITPFTKDNRIDKEKLKIHAENLIRKGIDKLFVNGTTGLGPSLSPEEKLENLKAVYDVTNKIIFQVGGLNLDDAIRLAKLSKDFDIVGIASYAPYYYPRMSEKHLVKYFKTLCEVSPHPVYLYNVPTATGKDIDAKVAKEIGCFTGVKDCIENIIHTLDYKRLNPNMLVYSGSDMLIATVASTGLDGNVAAGSNYLPEVTVTIKKLAMERKIDEALKLQFLHDEVIEASRIFGSLSSNYVLTKYFQGYDLGYPRPPIFPLDDEEERQLIKKVEGIRAKLVELKILKE test_MD_idx008113 test +nadph CCCC1CCC(=O)O1 MAKLIALTLLGMGLALFRNHQSSYQTRLNALREVQPVELPNCNLVKGIETGSEDLEILPNGLAFISSGLKYPGIKSFNPNSPGKILLMDLNEEDPTVLELGITGSKFDVSSFNPHGISTFTDEDNAMYLLVVNHPDAKSTVELFKFQEEEKSLLHLKTIRHKLLPNLNDIVAVGPEHFYGTNDHYFLDPYLQSWEMYLGLAWSYVVYYSPSEVRVVAEGFDFANGINISPDGKYVYIAELLAHKIHVYEKHANWTLTPLKSLDFNTLVDNISVDPETGDLWVGCHPNGMKIFFYDSENPPASEVLRIQNILTEEPKVTQVYAENGTVLQGSTVASVYKGKLLIGTVFHKALYCEL test_WT_idx010475 test +atp CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O MMLSATQPLSEKLPAHGCRHVAIIMKGNGRWAKKQGKIRAFGHKAGAKSVRRAVSFAANNGIEALTLYAFSSENWNRPAQEVSALMELFVWALDSEVKSLHRHNVRLRIIGDTSRFNSRLQERIRKSEALTAGNTGLTLNIAANYGGRWDIVQGVRQLAEKVQQGNLQPDQIDEEMLNQHVCMHELAPVDLVIRTGGEHRISNFLLWQIAYAELYFTDVLWPDFDEQDFEGALNAFANRERRFGGTEPGDETA test_MD_idx005713 test +acetaldehyde CO[C@@]1(N=C(O)C(C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21 MVTVFGILNLTEDSFF test_WT_idx012106 test +tropinone Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O MDIDNYRVKPGKRVKLSDWATNDDAGLSKEEGQAQTAKLAGELAEWQERLYAEGKQSLLLILQARDAAGKDGAVKKVIGAFNPAGVQITSFKQPSAEELSHDFLWRIHQKAPAKGYVGVFNRSQYEDVLVTRVYDMIDDKTAKRRLEHIRHFEELLTDNATRIVKVYLHISPEEQKERLQARLDNPGKHWKFNPGDLKDRSNWDKFNDVYEDALTTSTDDAPWYVVPADRKWYRDLVLSHILLGALKDMNPQFPAIDYDPSKVVIH test_WT_idx009954 test +d-galactose N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MYTDLKDKVVVVTGGSKGLGRAMAVRFGQEQSKVVVNYRSNEEEALEVKKEIEEAGGQAIIVRGDVTKEEDVVNLVETAVKEFGSLDVMINNAGVENPVPSHELSLENWNQVIDTNLTGAFLGSREAIKYFVENDIKGNVINMSSVHEMIPWPLFVHYAASKGGMKLMTETLALEYAPKGIRVNNIGPGAIDTPINAEKFADPEQRADVESMIPMGYIGKPEEIASVAAFLASSQASYVTGITLFADGGMTKYPSFQAGRG test_WT_idx000835 test +h2o2 N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAVTMYYEDDVEVSALAGKQIAVIGYGSQGHAHAQNLRDSGHNVIIGLPHGLDFDKAKKDGFETFEVGEAVAKADVIMVLAPDELQQSIYEEDIKPNLKAGSALGFAHGFNIHFGYIKVPEDVDVFMVAPKAPGHLVRRTYTEGFGTPALFVSHQNASGHAREIAMDWAKGIGCARVGIIESTFKEETEEDLFGEQAVLCGGLTALVEAGFETLTEAGYAGELAYFEVLHEMKLIVDLMYEGGFTKMRQSISNTAEFGDYVTGPRIITDAVKKNMKLVLADIQSGKFAQDFVDDFKAGRPKLTAYREAAKNLEIEKIGAKLRKAMPFTQSGDDDAFKIYQ test_MD_idx003000 test +o2 O=C(O)C(COP(=O)(O)O)OP(=O)(O)O MAAYRLVLVRHGESAWNLENRFCGWYDADLSPAGQQEARRGGEALRDAGYEFDICFTSVQKRAIRTLWNVLDAIDQMWLPVVRTWRLNERHYGALTGLNKAETAAKHGEAQVKIWRRSFDIPPPPMQSDHPFFSTISKDRRYADLTEDQLPTCESLKDTIARALPFWNEEIVPQIKEGKRVLIAAHGNSLRGIVKHLEGMSEEAIMELNLPTGIPIVYELDKNLKPIKPMQFLGDEETVRKAMEAVAAQGKVKK test_WT_idx004445 test +l-serine O=C([O-])C1=NCCC1 MSESLAEVVLSLDEVHALALRVLTHNGMSAAHAQAIANVITQGQRDECHSHGVYRLLVCVRSLKKGKVDPQAVPTLRRLSSSIVAVDAHRGFSLLSFETGLPVLVEMAKQHGIAAMAINHCYHFSALWPEVEAIAAEGLVGIAMNPSHSWVAPEGGREPVFGTNPIAFAWPRPDGVPFVFDFATSAIARGDIELHAKQGKAIPPHWAIDADGQPTTDPKAALQGAMRTFGGHKGSALAAMVELLGGALIGDMTSRESMAFDEGVGATPCHGELVIAFDPKVFLGDELDAGLARGERMFASITGQGARLPSQRRFDARARSIAHGVRIPKALYDEILTLLD test_WT_idx001903 test +mg2+ CC(C)C[C@H](N)C(=O)O MAELNFKAIEEKWQKRWLEAKIFEPNIRDKPKEKKFYITVAFPYLSGHLHVGHARTYTIPDVIARFKRMQGYNVLFPMAWHITGSPIVGIAERIKNRDPATIWIYRDVAKVPEEILWTFEDPINIVKYFMKAAKETFIRAGFSVDWSREFYTTSLFPPFSKFIEWQFWKLKEKGYIVKGAHRVRWDPVVGTPLGDHDLMEGEDVPILDYIIIKFELRENGEVIYLPAATLRPETVYGVTNMWVNPNATYVKAKVRRKDKEETWIVSKEAAYKLSFQDREIEVIEEFKGEKLIGKYVRNPVSGDEVIILPAEFVDPDNATGVVMSVPAHAPFDHVALEDLKRETEILEKYDIDPRIVENITYISLIKLEGYGDFPAVEEVNKLGIKSQKDKEKLEQATKTIYKAEYHKGIFKVPPYEGKPVQEVKEAIAKEMLEKGIAEIMYEFAEKNVISRFGNRAVIKIIHDQWFIDYGNPEWKEKARKALERMKILPETRRAQFEAIIDWLDKKACARKIGLGTPLPWDPEWVIESLSDSTIYMAYYTISRHINKLRQEGKLDPEKLTPEFFDYIFLEEFSEDKEKELEKKTGIPAEIIHEMKEEFEYWYPLDWRCSGKDLIPNHLTFFIFNHVAIFREEHWPKGIAVNGFGTLEGQKMSKSKGNVLNFIDAIEENGADVVRLYIMSLAEHDSDFDWRRKEVGKLRKQIERFYELISQFAEYEVKGNVELKDIDRWMLHRLNKAIKETTNALEEFRTRTAVQWAFYSIMNDLRWYLRRTEGRDDEAKRYVLRTLADVWVRLMAPFTPHICEELWEKLGGEGFVSLAKWPEPVEEWWNETIEAEEEFIRSVMEDIKEIIEVAKIENAKRAYIYTAEDWKWKVAEVVSEKRDFKSSMEELMKDSEIRKHGKEVAKIVQKLIKERTFDVKRINEEKALREAKEFMEKELGIEIIINPTEDKGGKKKQAMPLKPAIFIE test_MD_idx009053 test +monodemalonylsalvianin [Fe+2] MLSASANMAAALRAAGALLREPLVHGSSRACQPWRCQSGAAVAATTEKVHHAKTTKPQAQPERRKPKTGILMLNMGGPETLGEVQDFLQRLFLDRDLMTLPIQNKLAPFIAKRRTPKIQEQYRRIGGGSPIKMWTSKQGEGMVKLLDELSPATAPHKYYIGFRYVHPLTEEAIEEMERDGLERAIAFTQYPQYSCSTTGSSLNAIYRYYNEVGQKPTMKWSTIDRWPTHPLLIQCFADHILKELNHFPEEKRSEVVILFSAHSLPMSVVNRGDPYPQEVGATVHKVMEKLGYPNPYRLVWQSKVGPVPWLGPQTDEAIKGLCERGRKNILLVPIAFTSDHIETLYELDIEYSQVLAQKCGAENIRRAESLNGNPLFSKALADLVHSHIQSNKLCSTQLSLNCPLCVNPVCRKTKSFFTSQQL test_WT_idx013360 test +phosphotyrosine CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CF MKDGMRVGERFTHDFVVPPHKTVRHLYPESPEFAEFPEVFASGFMVGLMEWACVRAMAPYLEPGEGSLGTAICVTHTAATPPGLTVTVTAELRSVEGRRLSWRVSAHDGVDEIGSGTHERAVIHLEKFNAKVRQKTPAG test_MD_idx006767 test +2-phospho-d-glycerate NCCc1c[nH]c2ccc(O)cc12 MAKLSDSQTMALFTVFLLFLSSSLALSSPILKEILIEAPSYAPNSFTFDSTNKGFYTSVQDGRVIKYEGPNSGFVDFAYASPYWNKAFCENSTDAEKRPLCGRTYDISYNLQNNQLYIVDCYYHLSVVGSEGGHATQLATSVDGVPFKWLYAVTVDQRTGIVYFTDVSTLYDDRGVQQIMDTSDKTGRLIKYDPSTKETTLLLKELHAPGGAEVSADSSFVLVAEFLSHQIVKYWLEGPKKGTAEVLVKIPNPGNIKRNADGHFWVSSSEELDGNMHGRVDPKGIKFDEFGNILEVIPLPPPFAGEHFEQIQEHDGLLYIGTLFHGSVGILVYDKKGNSFVSSH test_MD_idx008437 test +l-dopa O=C([O-])C(=O)CC(O)C(=O)[O-] MLGPQVWSSVRQGLSRSLSRNVGVWASGEGKKVDIAGIYPPVTTPFTATAEVDYGKLEENLHKLGTFPFRGFVVQGSAGEFPFLTSSERLEVVSRVRQAMPKNRLLLAGSGCESTQATVEMTVSMAQVGADAAMVVTPCYYRGRMSSAALIHHYTKVADLSPIPVVLYSVPANTGLDLPVDAVVTLSQHPNIVGMKDSGGDVTRIGLIVHKTRKQDFQVLAGSAGFLMASYALGAVGGVCALANVLGAQVCQLERLCCTGQWEDAQKLQHRLIEPNAAVTRRFGIPGLKKIMDWFGYYGGPCRAPLQELSPAEEEALRMDFTSNGWL test_MD_idx008127 test +fad Cc1onc(-c2ccccc2)c1C(O)=N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O MKVKYALLSAGALQLLVVGCGSSHHETHYGYATLSYADYWAGELGQSRDVLLAGNAEADRAGDLDAGMFDAVSRATHGHGAFRQQFQYAVEVLGEKVLSKQETEDSRGRKKWEYETDPSVTKMVRASASFQDLGEDGEIKFEAVEGAVALADRASSFMVDSEEYKITNVKVHGMKFVPVAVPHELKGIAKEKFHFVEDSRVTENTNGLKTMLTEDSFSARKVSSMESPHDLVVDTVGTGYHSRFGSDAEASVMLKRADGSELSHREFIDYVMNFNTVRYDYYGDDASYTNLMASYGTKHSADSWWKTGRVPRISCGINYGFDRFKGSGPGYYRLTLIANGYRDVVADVRFLPKYEGNIDIGLKGKVLTIGGADAETLMDAAVDVFADGQPKLVSDQAVSLGQNVLSADFTPGTEYTVEVRFKEFGSVRAKVVAQ test_WT_idx003491 test +nadh Cc1cc(O)c2ccccc2c1O MSSGIHVALVTGGNKGIGLAIVRDLCRLFSGDVVLTARDVTRGQAAVQQLQAEGLSPRFHQLDIDDLQSIRALRDFLRKEYGGLDVLVNNAGIAFKVADPTPFHIQAEVTMKTNFFGTRDVCTELLPLIKSQGRVVNVSSIMSVRALKSCSPELQQKFRSETITEEELVGLMNKFVEDTKKGVHQKEGWPSSAYGVTKIGVTVLSRIHARKLSEQRKGDKILLNACCPGWVRTDMAGPKATKSPEEGAETPVYLALLPPDAEGPHGQFVSEKRVEQW test_MD_idx000050 test +atp N[C@@H](CCC(=O)O)C(=O)O MQLTKGLEVEIYTGKKTGEIVGLSDRIVRDLSGFVREPDSRNVEYTTPPLNSYDRLLCGILQPRRQLRHYLSQLGEDYTLIPGSCLALGGTDTFYRSDPQNPYHTYIEQTYSTQVVSASIHINIGIPDVEELIRACRLVRMEAPLYLALSASSPFLNGQVTGYHSSRWQMFPKTPQEVPLFTSHGHFVQWTEEQLTLGTMQNVRHLWSAVRPNGDNRPHNLNRLELRICDLVTNPLSLLAIVALLEARLQQMLADPTLDPLQQSQLTPSELLALADQNEISAAVSSLDSTLHHWRDGRAIAAREWIEELYQSVQLEAKYQGFACFLPPLRKILREGNQAQQWLTQYEQGKTPQTIVQEAILQTEMEEAILAQDLCLPLSKARDEILSLV test_MD_idx009263 test +nad+ COC(=O)C=Cc1ccc(O)cc1 MLPRTLLGLALTAATGLCASLQQVTNWGSNPTNIRMYTYVPDKLATKPAIIVALHGCGGTAPSWYSGTRLPSYADQYGFILIYPGTPNMSNCWGVNDPASLTHGAGGDSLGIVAMVNYTIAKYNADASRVYVMGTSSGGMMTNVMAATYPEVFEAGAAYSGVAHACFAGAASATPFSPNQTCARGLQHTPEEWGNFVRNSYPGYTGRRPRMQIYHGLADNLVYPRCAMEALKQWSNVLGVEFSRNVSGVPSQAYTQIVYGDGSKLVGYMGAGVGHVAPTNEQVMLKFFGLIN test_WT_idx010577 test +methanol Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MRTYTFDQVEKAIEQLYPDFTINTIEISGEGNDCIAYEINRDFIFKFPKHSRGSTNLFNEVNILKRIHNKLPLPIPEVVFTGMPSETYQMSFAGFTKIKGVPLTPLLLNNLPKQSQNQAAKDLARFLSELHSINISGFKSNLVLDFREKINEDNKKIKKLLSRELKGPQMKKVDDFYRDILENEIYFKYYPCLIHNDFSSDHILFDTEKNTICGIIDFGDAAISDPDNDFISLMEDDEEYGMEFVSKILNHYKHKDIPTVLEKYRMKEKYWSFEKIIYGKEYGYMDWYEEGLNEIRSIKIK test_WT_idx009606 test +reduced glutathione C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 MDPKHQRAALNDGHSIPVLGLGTYAPDAVPKSEAGEATKIAIDVGYRHIDSSHAYQNEEEVGLAIRSKIADGTVKREDVFYTSKLWCTFFRPELVRTGLEQSLKKLQLDYVDLYLMHFPVAMKPGKELYPKDEQGKIILDIVDICATWEAMEKCRDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSIDVVLVAYGALGSSRDPKWVDQSYPVLLEDPVICALAKKHKRSPALIALRYQLQRGVVVLAKSFIEKEIKENIQVFEFQLSSEDMKALDGLNKNLRYYPADIFIGYPNYPFSDEY test_WT_idx005282 test +malonyl-coa COc1cc(/C=C/C=O)ccc1O MATKTVCVTGSSGYIASWLVKFLLQRGYTVKATVRDPSDPKKTDHLHSLSGAKERLHLFKANLLEEGAFDAVVDGCEGVFHTASPFYHGVKDPQAELIDPALKGTLNVLGSVAKTPSIRRVVLTSSVAAVAFNGKPRTPEVVVDETWGSDPDFCRESQLWYVLSKTLAEDAAWKFVKEKAIDMVTINPAMVIGGLLQPILNTSCAAVLQLINGAETYPNATLGWVNVKDVALAHILAFENPSANGRYLMVEAVAHYSELVKILREHYPTMKLPEKCVDDKPFPPKYQVNIERAKQLGVEFTPLAESIKETVESLKEKKFYSDA test_WT_idx005025 test +tetrahydrobiopterin CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(=N)[nH]1 MKLLLYPLLLFLVIPAFAQADFEHAISDLEAHNQAKIGVALVSENGNLIQGYRANERFAMCSTFKLPLAALVLSRIDAGEENPERKLHYDSAFLEEYAPAAKRYVATGYMTVTEAIQSALQLSDNAAANLLLKEVGGPPLLTKYFRSLGDKVSRLDRIEPTLNTNTPGDERDTTTPMSMAQTVSKLIFGDTLTYKSKGQLRRLLIGNQTGDKTIRAGLPDSWVTGDKTGSCANGGRNDVAFFITTAGKKYVLSVYTNAPELQGEERALLIASVAKLARQYVVH test_WT_idx003765 test +d-lysine OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O MANGYTYEDYQDTAKWLLSHTEQRPQVAVICGSGLGGLVNKLTQAQTFDYSEIPNFPESTVPGHAGRLVFGILNGRACVMMQGRFHMYEGYPFWKVTFPVRVFRLLGVETLVVTNAAGGLNPNFEVGDIMLIRDHINLPGFSGENPLRGPNEERFGVRFPAMSDAYDRDMRQKAHSTWKQMGEQRELQEGTYVMLGGPNFETVAECRLLRNLGADAVGMSTVPEVIVARHCGLRVFGFSLITNKVIMDYESQGKANHEEVLEAGKQAAQKLEQFVSLLMASIPVSGHTG test_WT_idx008917 test +nadh N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MLPKLVITHRVHDEILQLLAPHCELMTNQTDSTLTREEILRRCRDAQAMMAFMPDRVDADFLQACPELRVVGCALKGFDNFDVDACTARGVWLTFVPDLLTVPTAELAIGLAVGLGRHLRAADAFVRSGEFQGWQPQFYGTGLDNATVGILGMGAIGLAMADRLQGWGATLQYHEAKALDTQTEQRLGLRQVACSELFASSDFILLALPLNADTQHLVNAELLALVRPGALLVNPCRGSVVDEAAVLAALERGQLGGYAADVFEMEDWARADRPQLIDPALLAHPNTLFTPHIGSAVRAVRLEIERCAAQNIIQVLAGARPINAANRLPKAEPAAC test_MD_idx004120 test +nadp+ CCC=O MEKSMVFHVLLVLQLCVHLQSEVQSLATPSEHDFSYSKSVVNATDLPQEEVYDYIVVGGGTAGCPLAATLSLNYSVLVLERGSFPTSYPNVLTQDGFIYNLQQEDDGETPVQRVMSEDGIPTVRGRILGGTSIINAGVYARASISFFSQSGVEWDMDLVNATYEWIEDTIVYKPNAFAWQTVTQQAFLEAGVLPDNGFSLDHVLGTRITGSTFDNNGTRHAADELLNKGDLDNLRVAVHANVEKILISSTFESNLSARGVIFKDSNGTSHRAYVRNQGEVILSAGTMGTPQLLLLSGVGPESYLSSLGIPVVIDHPYVGHFLYDNPRNFINILPPNPVEGSIVTALGIRNNFWQCSISGGPLTVPPYSFFPSQSYPLPNSTFVHIPNKVPGPLSHGFLTLNSSNDVTVGPNVIFNYYSNATDLAHCVSGMKQFGDLLRTDAFEPYKTQDLPGVEGFTFLGVPFPNNQTYDALETFCNDSLASYWHYHGGCIVGKVVDGGLRVRGIDALRVVDSSTFPVTPASHPTGFYLMLGRYMGLQILQERSPWAGISSA test_WT_idx012787 test +nad+ O[C@H]1[C@H]2O[C@H]2c2c(cc3ccc4cccc5ccc2c3c45)[C@@H]1O MAEKPKLHYFNARGRMESTRWLLAAAGVEFEEKFIKSAEDLDKLRNDGYLMFQQVPMVEIDGMKLVQTRAILNYIASKYNLYGKDIKERALIDMYIEGIADLGEMILLLPVCPPEEKDAKLALIKEKIKNRYFPAFEKVLKSHGQDYLVGNKLSRADIHLVELLYYVEELDSSLISSFPLLKALKTRISNLPTVKKFLQPGSPRKPPMDEKSLEEARKIFRF test_WT_idx002353 test +utp OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O MLPRVARLNTHLVSLALLGFQITYGAITYQHPDDLPSDVDYDFIVAGGGTAGLVVASRLSENPDWNILVIEAGPSNKDAPETRVPGLAGSLPASRTDWNYTTIPQDALGGRSLNYSRAKVLGGCSSHNSMVYTRGSKDDWNHWADITGDQGLSWDSILPVMKKAEKFSKDFSNQSVDGHIDPSMHGHDGLLSVVSSYTNVSFNDLLLETTKELSDEFPFKLDLNDGNPHGLAWTQYTIDHRAERSSSATSYLESTRDNVHVLVNSRVTRIFSAGNGTDFRSVEFAVDANSPKKVLTAKKEVILSAGVIASPQVLMNSGIGGREELQAIGVDTLIDNPSVGKNLSDQAATLLMFDTTLPNTDYDVAAALTEWEDSRSGPMAYGARLNHLTWVRLLDDKLNGSDPSSGKNSPHIEFQFMQISHQLPPADAPNQVKLPDPDSIGAVLLLAVVNLYSVSHGSIILNDNDPFANPMIDLNMFGDQKDIAILREGVRSARRMFSSQAFKDVVNGTVYPPADVTSDEDLDAFLRTSAISYWHGVGTLSMSPQNASWGVVDPDFRVKGTSGLRVVDASVIPYAPAGHTQVPVYTFAEHASVLIAKSYA test_WT_idx006302 test +h2o2 N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSYQIAVLAGDGIGPEVMAEARKVLKAVEARFGLNIEYTEYDVGGIAIDNHGCPLPEATLKGCEAADAILFGSVGGPKWEKLPPNEQPERGALLPLRGHFELFCNLRPAKLHDGLEHMSPLRSDISARGFDVLCVRELTGGIYFGKPKGRQGEGESEEAFDTMRYSRREISRIARIAFEAARGRRKKVTSVDKANVLACSVLWRQVVEEVAVDFPDVELEHIYIDNATMQLLRRPDEFDVMLCSNLFGDILSDEIAMLTGSMGLLASASMNSTGFGLFEPAGGSAPDIAGKGIANPIAQILSAALMLRHSLKQEEAASAIERAVTKALNSGYLTGELLSSDQRHKAKTTVQMGDFIADAVKAGV test_MD_idx003198 test +cephalothin N=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(O)n1 MPDVDWNMLRGNATQAAAGAYVPYSRFAVGAAALVDDGRVVTGCNVDNVSYGLTLCAECAVVCALHSTGGGRLLALACVDGHGSVLMPCGRCRQVLLEHGGSELLIDHPVRPRRLGDLLPDAFGLDDLPRERR test_MD_idx007525 test +acarbose OC[C@H]1O[C@@](CO)(OC[C@@]2(OC[C@@]3(O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)O[C@H](CO)[C@@H](O)[C@@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O MVQVLSVLVIPLLTLFFGYVASSSIDLSVDTSEYNRPLIHFTPEKGWMNDPNGLFYDKTAKLWHLYFQYNPNATAWGQPLYWGHATSNDLVHWDEHEIAIGPEHDNEGIFSGSIVVDHNNTSGFFNSSIDPNQRIVAIYTNNIPDLQTQDIAFSLDGGYTFTKYENNPVIDVSSNEFRDPKVFWHERFKSMDHGCSEIARVKIQIFGSANLKNWVLNSNFSSGYYGNQYGMSRLIEVPIENSDKSKWVMFLAINPGSPLGGSINQYFVGDFDGFQFVPDDSQTRFVDIGKDFYAFQTFSEVEHGVLGLAWASNWQYADQVPTNPWRSSTSLARNYTLRYVIQMLKLTANIDKSVLPDSINVVDKLKKKNVKLTNKKPIKTNFKGSTGLFDFNITFKVLNLNVSPGKTHFDILINSQELNSSVDSIKIGFDSSQSLFYIDRHIPNVEFPRKQFFTDKLAAYLEPLDYDQDLRVFSLYGIVDKNIIELYFNDGTVAMTNTFFMGEGKYPHDIQIVTDTEEPLFELESVIIRELNK test_MD_idx007000 test +n(omega)-(l-arginino)succinate O=C[C@H](O)COP(=O)(O)O MRTFFVGGNWKANPKTVEEAEKLIEMLNGAKVEGNVEVVVAAPFFFLPTLQQKLRKDWKVSAENVFTKPNGAFTGEVTVPMIKSFGIEWTILGHSERRDILKEDDEFLAAKAKFALENGMKIIYCCGEHLSEREAGKASEFVSAQIEKMIPAIPAGKWDDVVIAYEPIWAIGTGKVASTQDAQEMCKVIRDILAAKVGADIANKVRILYGGSVKPNNCNELAACPDVDGFLVGGASLEPGFINIVNSNVHSK test_MD_idx008747 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) COc1cc(/C=C/C=O)ccc1O MDMEQGCKTAHGWAARDASGHLSPYSFSARIQGDADVTIKVLFCGICHTDLHVIKNEWGNAMYPVVPGHEVVGVVTDVGHGVTKFKAGDTVGVGYFVDSCRTCESCSTGHENYCPDLVWTSNGVDHHHHGATTKGGFSDVLVVSQDFVVRVPESLPLDGAAPLLCAGVTVYSPMAQYALNEPGKHLGVVGLGGLGHMAVKFAKAFGMTVTVISSSPGKRDEALGRLGADAFLVSHDAAQMKAAAATLDGIIDTVSAGHQIVPLLALLKPMGQMVVVGAPSTPLELPAYAIITGGKRVAGNFVGSVADCQAMLDFAGEHGVTADIEVVQMDYVNTAIERLEKNDVRYRFVIDVAGSKMEETVA test_MD_idx002648 test +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKIVLVLYDAGKHAADEEKLYGCTENKLGIANWLKDQGHELITTSDKEGETSELDKHIPDADIIITTPFHPAYITKERLDKAKNLKLVVVAGVGSDHIDLDYINQTGKKISVLEVTGSNVVSVAEHVVMTMLVLVRNFVPAHEQIINHDWEVAAIAKDAYDIEGKTIATIGAGRIGYRVLERLLPFNPKELLYYQHQALPKEAEEKVGARRVENIEELVAQADIVTVNAPLHAGTKGLINKELLSKFKKGAWLVNTARGAICVAEDVAAALESGQLRGYGGDVWFPQPAPKDHPWRDMRNKYGAGNAMTPHYSGTTLDAQTRYAEGTKNILESFFTGKFDYRPQDIILLNGEYVTKAYGKHDKK test_MD_idx003893 test +phosphate N MNFYSAYQHGFVRVAACTHHTTIGDPAANAASVLDMARACHDDGAALAVFPELTLSGYSIEDVLLQDSLLDAVEDALLDLVTESADLLPVLVVGAPLRHRHRIYNTAVVIHRGAVLGVVPKSYLPTYREFYERRQMAPGDGERGTIRIGGADVAFGTDLLFAASDLPGFVLHVEIAEDMFVPMPPSAEAALAGATVLANLSGSPITIGRAEDRRLLARSASARCLAAYVYAAAGEGESTTDLAWDGQTMIWENGALLAESERFPKGVRRSVADVDTELLRSERLRMGTFDDNRRHHRELTESFRRIDFALDPPAGDIGLLREVERFPFVPADPQRLQQDCYEAYNIQVSGLEQRLRALDYPKVVIGVSGGLDSTHALIVATHAMDREGRPRSDILAFALPGFATGEHTKNNAIKLARALGVTFSEIDIGDTARLMLHTIGHPYSVGEKVYDVTFENVQAGLRTDYLFRIANQRGGIVLGTGDLSELALGWSTYGVGDQMSHYNVNAGVPKTLIQHLIRWVISAGEFGEKVGEVLQSVLDTEITPELIPTGEEELQSSEAKVGPFALQDFSLFQVLRYGFRPSKIAFLAWHAWNDAERGNWPPGFPKSERPSYSLAEIRHWLQIFVQRFYSFSQFKRSALPNGPKVSHGGALSPRGDWRAPSDMSARIWLDQIDREVPKG test_MD_idx009346 test +glycerate 1,3-bisphosphate N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MREDTKVYDITIIGGGPVGLFTAFYGGMRQASVKIIESLPQLGGQLSALGPEKYIYDVAGFPKIRAQELINNLKEQMAKFDQTICLEQAVESVEKQADGVFKLVTNEETHYSKTVIITAGNGAFKPRKLELENAEQYEGKNLHYFVDDLQKFAGRRVAILGGGDSAVDWALMLEPIAKEVSIIHRRDKFRAHEHSVENLHASKVNVLTPFVPAELIGEDKIEQLVLEEVKGDRKEILEIDDLIVNYGFVSSLGPIKNWGLDIEKNSIVVKSTMETNIEGFFAAGDICTYEGKVNLIASGFGEAPTAVNNAKAYMDPKARVQPLHSTSLFENK test_MD_idx003919 test +n(omega)-(l-arginino)succinate O=P([O-])([O-])[O-] MEITVEYIGKNPKEKEHSTIFTLSNGYFSIKGDLELEQSEFGTIVAGVYDYTPYFYREIINAPRVSGLYIHLDGIPFYPSARNCKVKRTLDLINAELRNMVLHDLLEYKSTVIVHGKEKNLGLIKFEFIPKFSGEIILVNPIETNTTNPSYTEYIRVKHYQTIKVWENDLGIYSEVQTLDGKYRLEFGTGLYSPYDNVEREVVRGKDNISEISRIRVEKGYKYEFIKYIIVSDGNAERLMEKYRGESIDKLVDSHRKYWKNLWDTARVEIEGDEDLELAINFNIFHLLQVAPYSSKVSIPARGLHGFGYRGHVFWDTEIYVLPFFIATFPEIAKRALLYRYNLLPEARLNAMKNGFKGAQYPWESADDGKEATPGEIPLDMIGERKIRIYTGEEEHHITADIAYSVDLYYKFTSDDDFMKNYGLEIIVETARFWASRVEKEGDTYVINRVIGADEYHEHVNNNFFTNLMARRNLLLAVKYCRDEKFREKVRELGVSDEEIWQWEEIARRIKIPKKVGNVYEEFDGYFELEDYILEDIFEVGEGRLPLRIRENLQKTKLVKQADVIAAMFLLRDEFTREEMESNFDYYIKRTTHASSLSMPPYAIVASWIGREDIAYQYLLKCANVDLENIYKNTSEGLHIATAGGVWQVIFWGLCGVKIDDNSIKIENPVLPGKIRKIKLKLKYRGKKYLVEVSKERSKLIPLE test_WT_idx008697 test +reduced glutathione N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MTANPSLVLNKIDDISFETYDAPEISEPTDVLVQVKKTGICGSDIHFYAHGRIGNFVLTKPMVLGHESAGTVVQVGKGVTSLKVGDNVAIEPGIPSRFSDEYKSGHYNLCPHMAFAATPNSKEGEPNPPGTLCKYFKSPEDFLVKLPDHVSLELGALVEPLSVGVHASKLGSVAFGDYVAVFGAGPVGLLAAAVAKTFGAKGVIVVARSDNKLKMAKDIGAATHTFNSKTGGSEELIKAFGGNVPNVVLECTGAEPCIKLGVDAIAPGGRFVQVGNAAGPVSFPITVFAMKELTLFGSFRYGFNDYKTAVGIFDTNYQNGRENAPIDFEQLITHRYKFKDAIEAYDLVRAGKGAVKCLIDGPE test_MD_idx003230 test +myo-inositol OCC1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O MAASNGEKSLIVSFGEMLIDFVPTVSGVSLADAPGFIKAPGGAPANVAIAISRLGGRAAFVGKLGDDEFGHMLAGILKQNGVSAEGINFDTGARTALAFVTLRSDGEREFMFYRNPSADMLLRPDELNLDVIRSAKVFHYGSISLIVEPCRSAHLKAMEVAKEAGALLSYDPNLRLPLWPSKEEAQKQILSIWDKAEVIKVSDEELMFLTGSDKVDDETALSLWHSNLKLLLVTLGEKGCRYYTKSFRGSVDPFHVDAVDTTGAGDSFVGALLCKIVDDRAVLEDEARLREVLRLANACGAITTTKKGAIPALPTESEVQSLLKGN test_WT_idx009747 test +acetaldehyde COC(=O)C=Cc1ccc(O)cc1 MMLTSAILLLTLGVQLSHADDSSRENFSNRCDQLAKEIHIPNVTVNFVEYVANGTNVTLADNPPSCGQSNQVVLADLCRVAMEVTTSNQSQITLEAWFPENYTGRFLSTGNGGLAGCIQYVDMAYASSMGFATVGANGGHNGTSGESFYHNPDIVEDLSWRSVHTGVVVGKELTKKFYHEGFHKSYYLGCSTGGRQGFKAVQEFVHDFDGVVAGCPAFNFVNLNSWSGHFYPITGNSSADTFLTTAQWTLVQQSVMEQCDSLDGAVDGVIEAIDQCHPVFEQLICRPGQNASECLTGKQVNTAQLVLSPIYGTKGEFLYPRMQPGVENVDMYITYNGDPFAYSTDWYKYVVFSDPNWDPATLNAQDYEIALAQNPSNIQTFEGDLSAFRDAGAKVLTYHGTADPIITGETSKVYYRHVAETMNAAPEELDEFYRYFRIGGMSHCGGGTGATAIGNVLSAQWSNDPDANVLMAMVRWVEEGVAPEYIRGASLGSGPGAKVEYTRRHCKYPTRNVYVGPGNWTDENAWKCIL test_WT_idx010580 test +propanal CCCCCC/C=C/C=O MAAKKVFGSAEASNLVTELRRSFDDGVTRGYEWRVTQLKKLMIICDNHEPEIVAALRDDLGKPELESSVYEVSLLRNSIKLALKQLKNWMAPEKAKTSLTTFPASAEIVSEPLGVVLVISAWNYPFLLSIDPVIGAISAGNAVVLKPSTLAPASSALLTKLLEQYLDPSAVRVVEGARTETSALLEQKWDKIFYTGSSKVGRVIMAAAAKHLTPVVLELGGKSPVVVDSDTDLKVTVRRIIVGKWGCNNGQACVSPDYILTTKEYAPKLIDAMKLELEKFYGKNPIESKDMSRIVNSNHFDRLSKLLDEKEVSDKIVYGGEKDRENLKIAPTILLDVPLDSLIMSEEIFGPLLPILTLNNLEESFDVIRSRPKPLAAYLFTHNKKLKERFAATVSAGGIVVNDIAVHLALHTLPFGGVGESGMGAYHGKFSFDAFSHKKAVLYRSLFGDSAVRYPPYSRGKLRLLKALVDSNIFDLFKVLLGLA test_MD_idx004017 test +n-acetyl-l-tyrosine methyl ester O=P(O)(O)Oc1ccc2nc(-c3nc4ccccc4s3)sc2c1 MTLRAAVFDLDGVLALPAVFGVLGRTEEALALPRGLLNDAFQKGGPEGATTRLMKGEITLSQWIPLMEENCRKCSETAKVCLPKNFSIKEIFDKAISARKINCPMLQAALMLRKKGFTTAILTNTWLDDRAERDGLAQLMCELKMHFDFLIESCQVGMVKPEPQIYKFLLDTLKASPSEVVFLDDIGANLKPARDLGMVTILVQDTDTALKELEKVTGIQLLNTPAPLPTSCNPSDMSHGYVTVKPRVRLHFVELGSGPAVCLCHGFPESWYSWRYQIPALAQAGYRVLAMDMKGYGESSAPPEIEEYCMEVLCKEMVTFLDKLGLSQAVFIGHDWGGMLVWYMALFYPERVRAVASLNTPFIPANPNMSPLESIKANPVFDYQLYFQEPGVAEAELEQNLSRTFKSLFRASDESVLSMHKVCEAGGLFVNSPEEPSLSRMVTEEEIQFYVQQFKKSGFRGPLNWYRNMERNWKWACKSLGRKILIPALMVTAEKDFVLVPQMSQHMEDWIPHLKRGHIEDCGHWTQMDKPTEVNQILIKWLDSDARNPPVVSKM test_MD_idx007182 test +amp Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MGSSKSKPKDPSQRRRSLEPPDSTHHGGFPASQTPNKTAAPDTHRTPSRSFGTVATEPKLFGGFNTSDTVTSPQRAGALAGGVTTFVALYDYESRTETDLSFKKGERLQIVNNTEGDWWLAHSLTTGQTGYIPSNYVAPSDSIQAEEWYFGKITRRESERLLLNPENPRGTFLVRESETTKGAYCLSVSDFDNAKGLNVKHYKIRKLDSGGFYITSRTQFSSLQQLVAYYSKHADGLCHRLTNVCPTSKPQTQGLAKDAWEIPRESLRLEVKLGQGCFGEVWMGTWNGTTRVAIKTLKPGTMSPEAFLQEAQVMKKLRHEKLVQLYAVVSEEPIYIVTEYMSKGSLLDFLKGEMGKYLRLPQLVDMAAQIASGMAYVERMNYVYRDLRAANILVGENLVCKVADFGLARLIEDNEFTARQGAKFPIKWTAPEAALYGRFTIKSDVWSFGILLTELTTKGRVPYPGMVNREVLDQVERGYRMPCPPECPESLHDLMCQCWRKDPEERPTFEYLQAFLEDYFTSTEPQYQPGENL test_MD_idx006232 test +h2o2 [Ni+2] MKIGIMSDTHDHLPNIRKAIEIFNDENVETVIHCGDFVSLFVIKEFENLNANIIATYGNNDGERCKLKEWLKDINEENIIDDFISVEIDDLKFFITHGHHQSVLEMAIKSGLYDVVIYGHTHERVFEEVDDVLVINPGECCGYLTGIPTIGILDTEKKEYREIVLE test_WT_idx003130 test +ampicillin Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C MNVMNINTSHELGLKPIDTENPREIRNLLGQFATGVTVITTRGRDGRKIGMTANSFSSLSLDPPLILWSLSKTAPSLPDFTEAEYFAIHMLAQEHHSLSGHFARGSEDKFASIAHRECERGLPLLEDVLATLVCKNINQYEGGDHLIFIGQIEHYQQRIGEPLVFHAGKYRIAAEHPELSA test_WT_idx007759 test +syringaldazine CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS MIYGIGLDITELKRIASMAGRQKRFAERILTRSELDQYYELSEKRKNEFLAGRFAAKEAFSKAFGTGIGRQLSFQDIEIRKDQNGKPYIICTKLSQAAVHVSITHTKEYAAAQVVIERLSS test_WT_idx002882 test +acetaldehyde C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12 MKNQRLTPLAAFLLLISVAATAHTLPSQGTETKGAETNSPAITSLTGCGPSSAINQFFNQFGSSGKMPAELGRWLNDAKAQAVEPYQVFDNVYYVGICWVSAWLIKTSEGPVLIDTLYGEFTDQLMDNIKKIGVEPSDIKMVLLTHGHFDHVGGVSKLKSLTNARFVMSEEGWKEAQADAKKTLGKPSAWAMPDPATTDILVKDGDALTVGDTTFHAYITPGHTWGTTSYVLDVKERNNTYHAITIGGLGLNAIDGPQQVEAYIRSIDRIKVMVEDSKHPITVHLTAHPFSNGQIEMQNQLKVHQPDQPHPMVDAKGLLKQLATLRAGAIERLAVEQARIQK test_WT_idx012096 test +acetate N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSEGPKKAGVLGSPIAHSRSPQLHLAAYRALGLHDWTYERIECGAAELPVVVGGFGPEWVGVSVTMPGKFAALRFADERTARADLVGSANTLVRTPHGWRADNTDIDGVAGALGAAAGHALVLGSGGTAPAAVVGLAELGVTDITVVARNSDKAARLVDLGTRVGVATRFCAFDSGGLADAVAAAEVLVSTIPAEVAAGYAGTLAAIPVLLDAIYDPWPTPLAAAVGSAGGRVISGLQMLLHQAFAQVEQFTGLPAPREAMTCALAALD test_WT_idx005388 test +3-methylgentisate O=C[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO MQLSFILTSSVFILLLEFVKASVISNPFKPNGNLKFKRGGGHNVAWDYDNNVIRGVNLGGWFVLEPYMTPSLFEPFQNGNDQSGVPVDEYHWTQTLGKEAASRILQKHWSTWITEQDFKQISNLGLNFVRIPIGYWAFQLLDNDPYVQGQVQYLEKALGWARKNNIRVWIDLHGAPGSQNGFDNSGLRDSYNFQNGDNTQVTLNVLNTIFKKYGGNEYSDVVIGIELLNEPLGPVLNMDKLKQFFLDGYNSLRQTGSVTPVIIHDAFQVFGYWNNFLTVAEGQWNVVVDHHHYQVFSGGELSRNINDHISVACNWGWDAKKESHWNVAGEWSAALTDCAKWLNGVNRGARYEGAYDNAPYIGSCQPMLDISQWSDEHKTDTRRYIEAQLDAFEYTGGWVFWSWKTENAPEWSFQTLTYNGLFPQPVTDRQFPNQCGFH test_WT_idx003320 test +benzoyl-coa CCSC[C@H](N)C(=O)O MSDCRTYGFNTQIVHAGQQPDPSTGALSTPIFQTSTFVFDSAEQGAARFALEESGYIYTRLGNPTTDALEKKLAVLERGEAGLATASGISAITTTLLTLCQQGDHIVSASAIYGCTHAFLSHSMPKFGINVRLVDAGKPEEIRAAMRPETKVVYIETPANPTLSLVDIETVAGIAHQQGALLVVDNTFMSPYCQQPLQLGADIVVHSVTKYINGHGDVIGGIIVGKQEFIDQARFVGLKDITGGCMSPFNAWLTLRGVKTLGIRMERHCENALKIARFLEGHPSITRVYYPGLSSHPQYELGQRQMSLPGGIISFEIAGGLEAGRRMINSVELCLLAVSLGDTETLIQHPASMTHSPVAPEERLKAGITDGLIRLSVGLEDPEDIINDLEHAIRKATF test_WT_idx013287 test +nadph C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O MHADLAATTSREDFRLLAAEHRVVPVTRKVLADSETPLSAYRKLAANRPGTFLLESAENGRSWSRWSFIGAGAPTALTVREGQAVWLGAVPKDAPTGGDPLRALQVTLELLATADRQSEPGLPPLSGGMVGFFAYDMVRRLERLPERAVDDLCLPDMLLLLATDVAAVDHHEGTITLIANAVNWNGTDERVDWAYDDAVARLDVMTAALGQPLPSTVATFSRPEPRHRAQRTVEEYGAIVEYLVDQIAAGEAFQVVPSQRFEMDTDVDPIDVYRILRVTNPSPYMYLLQVPNSDGAVDFSIVGSSPEALVTVHEGWATTHPIAGTRWRGRTDDEDVLLEKELLADDKERAEHLMLVDLGRNDLGRVCTPGTVRVEDYSHIERYSHVMHLVSTVTGKLGEGRTALDAVTACFPAGTLSGAPKVRAMELIEEVEKTRRGLYGGVVGYLDFAGNADFAIAIRTALMRNGTAYVQAGGGVVADSNGSYEYNEARNKARAVLNAIAAAETLAAPGANRSGC test_WT_idx012850 test +nadp+ CNCC(=O)O MKRHYEAVVIGGGIIGSAIAYYLAKENKNTALFESGTMGGRTTSAAAGMLGAHAECEERDAFFDFAMHSQRLYKGLGEELYALSGVDIRQHNGGMFKLAFSEEDVLQLRQMDDLDSVSWYSKEEVLEKEPYASGDIFGASFIQDDVHVEPYFVCKAYVKAAKMLGAEIFEHTPVLHVERDGEALFIKTPSGDVWANHVVVASGVWSGMFFKQLGLNNAFLPVKGECLSVWNDDIPLTKTLYHDHCYIVPRKSGRLVVGATMKPGDWSETPDLGGLESVMKKAKTMLPAIQNMKVDRFWAGLRPGTKDGKPYIGRHPEDSRILFAAGHFRNGILLAPATGALISDLIMNKEVNQDWLHAFRIDRKEAVQI test_WT_idx001781 test +homoisocitrate CCC(=O)Oc1ccc([N+](=O)[O-])cc1 MLDMPIDPVYYQLAEYFDSLPKFDQFSSAREYREAINRIYEERNRQLSQHERVERVEDRTIKGRNGDIRVRVYQQKPDSPVLVYYHGGGFVICSIESHDALCRRIARLSNSTVVSVDYRLAPEHKFPAAVYDCYDATKWVAENAEELRIDPSKIFVGGDSAGGNLAAAVSIMARDSGEDFIKHQILIYPVVNFVAPTPSLLEFGEGLWILDQKIMSWFSEQYFSREEDKFNPLASVIFADLENLPPALIITAEYDPLRDEGEVFGQMLRRAGVEASIVRYRGVLHGFINYYPVLKAARDAINQIAALLVFD test_WT_idx010326 test +retinol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAHVVAVSRTQADLDSLVSECPGVETVCVDLADWEATEQALSSVGPVDLLVNNAAVALLQPFLEVTKEAFDMSFNVNLRAVIQVSQIVARGMIARGAPGAIVNVSSQASQRALANHSVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTSMGRTNWSDPHKAKVMLDRIPLGKFAEVENVVDAILFLLSHRSNMTTGSTLPVDGGFLVT test_WT_idx000196 test +s-adenosyl-l-methionine CCOC(=O)C(=O)c1ccccc1 MSYQSLKNKVVIVTGAGSGIGRAIAKKFALNDSIVVAVELLEDRLNQIVQELRGMGKEVLGVKADVSKKKDVEEFVRRTFETYSRIDVLCNNAGIMDGVTPVAEVSDELWERVLAVNLYSAFYSSRAVIPIMLKQGKGVIVNTASIAGIRGGFAGAPYTVAKHGLIGLTRSIAAHYGDQGIRAVAVLPGTVKTNIGLGSSKPSELGMRTLTKLMSLSSRLAEPEDIANVIVFLASDEASFVNGDAVVVDGGLTVL test_WT_idx004801 test +sinapoyl-coa COc1cc(C=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)O)ccc1O MPAAAPAPTAANTTSSGSGQTVCVTGAGGVIASWIVKLLLERGYTVRGTVRNPDDSKNSHLKELEGAEERLTLHKVDLLDLESVKAVINGCDGIIHTASPVTDNPEEMVEPAVNGAKNVIIAAAEAKVRRVVFTSSIGAVYMDPSRNIDEVVDESCWSNLEYCKNTKNWYCYGKAVAEQAAWDEAKARGVDLVVVNPVLVLGPLLQSTMNASTIHILKYLTGSAKTYANATQAYVHVKDVALAHVLVYEIPSASGRYLCSESSLHRGELVEILAKYFPEYPIPTKCSDEKNPRAKAYTFSNKRLKDLGLEFTPVHQCLYDTVKSLQDKGHLPLPTK test_MD_idx004046 test +l-tryptophan OCc1ccccc1 ALLTDPSQLRGDRTYDYVIVGAGNAGNVIAERISAGPHPKSVLVLEAGVSDEGVLAAQVPFLGPTLTPGTFRRTPFDWNYTVAPQEGLDGRTFPFPRGKMLGGCSSVNYMVHHFGSSEDYNKLARDSGDNGWSWSSIKKYIFKHEKIVPPADNSDTDGKFLPQFHGTGGTVSVSLPGNSQSIDAKVIATTDELPEFPFNPDQGHGNGQVLGMGWTQNSIGEGARSSSSTTYLKEALKRPHVDVLINAHVTKLVTTRKKRGRPVFDKVQFASGPGAPVTTVTARREIILSAGAFGTPQILLLSGIGPKTDLDVLGIPTVIHNPSVGQNLSDHVLLPNIFNVRGQDTLDQIIRGDPNVVPGVLDQWTTSRSGPLANGVTNNLGFFRLPANSSIFNSVSDPATGPTASHWEMIVINFYFNPFGPPIPPAGTFMTLISALISPTSRGFVRLASADPFTAPIIDPKFLTTQFDIFALREAVRATKRFVTASVWNDYVISPWGGLAQTSDEGIDAYVRQQSTTVYHPVGTAAISPRGANYGVVDPDLKLKGAEGVRIADASVWPFLPNAHTQGPVYLLAERAADLILGRA test_MD_idx003431 test +4-nitroacetanilide N[C@@H](CCC=O)C(=O)O MQRCVVKRVGAVYGRSRSVIGKASSECLHPSFTHRSSSTLLSDHRPQSSLSFASCDADKLSEAHQYQMHNLVQGKWEQTSKSIELLDPLNGEKFISVPDTSIDEISPFVQSLRACSKSGLHNPLKNPERYLLYGDIMAKAAHLLKQPQVETFFARLIQRVAPKSFAQAVGEVTVTQKFLENFSGDQVRFLARSFVVPGNYQGQQSNGMRWPYGPVAIITPFNFPLEIPALQALGALFMGNKPILKVDSKVSIVMEQFIRLLHKCGMPPTDMDFINSDGPVMNKLLLEAEPKTTLFTGSSKVAEKLALDLKGRVKLEDAGFDWKILGPDVQNEDYVAWVCDQDAYACSGQKCSAQSILFMHENWANQNFLERLKKLASKRKLEDLTVGPVLTVTTERMLDHVKNLLAIPGARVEFGGKPLTNHTIPDVYGALEPTAVFVPLKEILRNEENFALATTEIFGPFQILTEYKHEDLPLVFEACERMHAHLTAAVVSNDVHFLQEVLSNTVNGTTYAGIRARTTGAPQNHWFGPAGDPRGAGIGTPEAIKLVWSCHREIIQDVGPIPNGWSTPQCT test_WT_idx007254 test +nadh N=C(O)N[C@@H](CC(=O)O)C(=O)O MTAPSQVLKIRRPDDWHLHLRDGDMLKTVVPYTSEIYGRAIVMPNLAPPVTTVEAAVAYRQRILDAVPAGHDFTPLMTCYLTDSLDPNELERGFNEGVFTAAKLYPANATTNSSHGVTSIDAIMPVLERMEKIGMPLLVHGEVTHADIDIFDREARFIESVMEPLRQRLTALKVVFEHITTKDAADYVRDGNERLAATITPQHLMFNRNHMLVGGVRPHLYCLPILKRNIHQQALRELVASGFNRVFLGTDSAPHARHRKESSCGCAGCFNAPTALGSYATVFEEMNALQHFEAFCSVNGPQFYGLPVNDTFIELVREEQQVAESIALTDDTLVPFLAGETVRWSVKQ test_WT_idx003489 test +nadh N=c1nc(O)c2c([nH]1)NCC1C[N+](c3ccc(C(O)=N[C@@H](CCC(=O)O)C(=O)O)cc3)=CN21 MAAKIIDGKTIAQQVRSEVAQKVQARIAAGLRAPGLAVVLVGSNPASQIYVASKRKAYEEVGFVSRSYDLPETTSEAELLELIDTLNADNTIDGILVQLPLPAGIDNVKVLERIHPDKDVDGFHPYNVGRLCQRAPRLRPCTPRGIVTLLERYNIDTFGLNAVVIGASNIVGRPMSMELLLAGCTTTVTHRFTKNLRHHVENADLLIVAVGKPGFIPGDWIKEGAIVIDVGINRLENGKVVGDVVFEDAAKRASYITPVPGGVGPMTVATLIENTLQACVEYHDPQDE test_MD_idx004709 test +2,6-dimethoxyphenol CC(C)C(=O)C(=O)O MKIIAYGIRDDEKPYLDEWVTKNHIEVKAVPDLLDSSNIDLAKDYDGVVAFQQKPYTADLFDKMHEFGIHAFSLRNVGVDNVPADALKKNDIKISNVPAYSPRAIAELSVTQLLALLRKIPEFEYKMAHGDYRWEPDIGLELNQMTVGVIGTGRIGRAAIDIFKGFGAKVIAYDVFRNPALEKEGMYVDTLEELYQQANVITLHVPALKDNYHMLDEKAFGQMQDGTFILNFARGTLIDTPALLKALDSGKVAGAALDTYENEVGIFDVDHGDQPIDDPVFNDLMSRRNVMITPHAAFYTRPAVKNMVQIALDNNRDLIEKNSSKNEVKFD test_MD_idx002844 test +nad+ C[N+](C)(C)CC=O MAFPIPARQLFIDGEWREPIKKNRIPVINPSTEEIIGDIPAATAEDVEVAVVAARRAFRRNNWSATSGAHRATYLRAIAAKITEKKDHFVKLETIDSGKPFDEAVLDIDDVASCFEYFAGQAEALDGKQKAPVTLPMERFKSHVLRQPLGVVGLISPWNYPLLMATWKIAPALAAGCTAVLKPSELASVTCLEFGEVCNEVGLPPGVLNILTGLGPDAGAPLVSHPDVDKIAFTGSSATGSKVMASAAQLVKPVTLELGGKSPIVVFEDVDIDKVVEWTIFGCFWTNGQICSATSRLLVHESIAAEFVDKLVKWTKNIKISDPFEEGCRLGPVISKGQYDKIMKFISTAKSEGATILYGGSRPEHLKKGYYIEPTIVTDISTSMQIWKEEVFGPVLCVKTFSSEDEAIALANDTEYGLAAAVFSNDLERCERITKALEVGVVWVNCSQPCFVQAPWGGIKRSGFGRELGEWGIQNYLNIKQVTQDISDEPWGWYKSP test_MD_idx004076 test +l-methionine COC1=C(OC)C(=O)C(CC=C(C)C)=C(C)C1=O MISKLKPQFMFLPKKHILSYCRKDVLNLFEQKFYYTSKRKESNNMKNESLLRLINYNRYYNKIDSNNYYNGGKILSNDRQYIYSPLCEYKKKINDISSYVSVPFKINIRNLGTSNFVNNKKDVLDNDYIYENIKKEKSKHKKIIFLLFVSLFGLYGFFESYNPEFFLYDIFLKFCLKYIDGEICHDLFLLLGKYNILPYDTSNDSIYACTNIKHLDFINPFGVAAGFDKNGVCIDSILKLGFSFIEIGTITPRGQTGNAKPRIFADVESRSIINSCGFNNMGCDKVTENLILFRKRQEEDKLLSKHIVGVSIGKNKDTVNIVDDLKYCINKIGRYADYIAINVSSPNTPGLRDNQEAGKLKNIILSVKEEIDNLEKNNIMNDESTYNEDNKIVEKKNNFNKNNSHMMKDAKDNFLWFNTTKKKPLVFVKLAPDLNQEQKKEIADVLLETNIDGMIISNTTTQINDIKSFENKKGGVSGAKLKDISTKFICEMYNYTNKQIPIIASGGIFSGLDALEKIEAGASVCQLYSCLVFNGMKSAVQIKRELNHLLYQRGYYNLKEAIGRKHSKS test_MD_idx004291 test +ethanol OC[C@H]1OC(O)[C@H](O)[C@H](O)[C@@H]1O MKNYEKRYEILRGMLEEEGINVDEVEKKLKNFRIETPSWGYGDSGTRFAVFKQKGSARNIKEKLQDAAIVHKLTGICPTVALHIPWDMYDDWDELLKYAESLGVKPGAINPNLFQDDDYKLGSLTHPDKRVREKAIKHILDCIEIAKKLGSRDISLWLADGTNHPGQDDFRFRKHRLEESLKEVYSHLEPDMRLLIEYKFFEPAFYHTDIPDWGTAIILSKKLGDKAYVLVDLGHHPLGTNIEQIVAILLDEGKLGGFHFNNKKYADDDLTTGSINPYELFLIFNELVSAEQDGLKMDIAYMIDESHNLKNKIEEMIQSVENIFRTYAKALIVNRKALRRYQEEQDIVMAENTLVKAFETDVMPLIYKVREEIGVPLDPLKAFRESGYMEKVIKERG test_WT_idx013566 test +nad+ OC/C=C/c1ccccc1 MAKSPETEHPVKALGWAATDNSGTFSPFNFSRRATGERDVQFRVLYCGVCHSDLHMVKNEWGVTHYPIVPGHEIVGIVTEVGSKVEKVKIGDKVGVGVLVGSCRQCDQCSNDLENYCYKQILTYGAPYLDGTIARGGYSDIMVADEHFIIRWPENFPLDAGAPLLCAGITTYSPLKYFGLDKPGLRVGVNGLGGLGHVAVKFAKAFGTKVTVISTSLSKKEEAMQHLGVDEFVVSTDPQQMQAAVGTLDGIIDTVSAPHPIVPLLSLLKPHGKLIVVGLPDKPLQLPVFPLIQGRRTIAGSGIGGLKETQEMIDFAAKNNIVADVEVIPIDYINTAMDRLLKSDVKYRFVIDVEKSLKPQ test_WT_idx000353 test +sulfate CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 VDVHNYTFVLQEKNFTKWCSTKSMLVVNGSFPGPTITARKGDTIFVNVINQGKYGITIHWHGVKQPRNPWSDGPEYITQCPIKPGTNFIYEVILSTEEGTIWWHAHSDWTRATVHGALVILPANGTTYPFPPPYQEQTIVLASWFKGDVMEVIISSEETGVFPAAADGFTINGELGDLYNCSKETTYRLSVQPNKTYLLRIVNAVLNEEKFFGIAKHTLTVVAQDASYIKPINTSYIMITPGQTMDVLFTTDQTPSHYYMVASPFHDALDTFANFSTNAIIQYNGSYKAPKSPFVKPLPVYNDIKAADKFTGKLRSLANEKFPVNVPKVNVRRIFMAVSLNIVKCANKSCNNNIGHSTSASLNNISFALPQTDVLQAYYRGVFGRDFPTVQKKANFSLNTAQGTQVLMIEYGEAVEIVYQGTNLGAATSHPMHLHGFNFYLVGTGAGTFNNVTDPPKYNLVDPPELNTINLPRIGWAAIRFVADNPGVWFLHCHFERHTTEGMATVVIVKDGGTTNTSMLPSPAYMPPCS test_WT_idx006362 test +ampicillin CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)Cc3cccs3)[C@H]2SC1 MVKKSLRQFTLMATATVTLLLGSVPLYAQTADVQQKLAELERQSGGRLGVALINTADNSQILYRADERFAMCSTSKVMAVAAVLKKSESEPNLLNQRVEIKKSDLVNYNPIAEKHVDGTMSLAELSAAALQYSDNVAMNKLISHVGGPASVTAFARQLGDETFRLDRTEPTLNTAIPGDPRDTTSPRAMAQTLRNLTLGKALGDSQRAQLVTWMKGNTTGAASIQAGLPASWVVGDKTGSGDYGTTNDIAVIWPKDRAPLILVTYFTQPQPKAESHRDVLASAAKIVTNGL test_MD_idx007418 test +d-glycerate CCC(=O)C(=O)O MTKVETRLEILDVTLRDGEQTRGVSFSTSEKLNIAKFLLQKLNVDRVEIASARVSKGELETVQKIMEWAATEQLTERIEILGFVDGNKTVDWIKDSGAKVLNLLTKGSLHHLEKQLGKTPKEFFTDVSFVIEYAIKSGLKINVLLEDWSNGFRNSPDYVKSLVEHLSKEHIERIFLPDTLGVLSPEETFQGVDSLIQKYPDIHFEFHGHNDYDLSVANSLQAIRAGVKGLHASINGLGERAGNTPLEALVTTIHDKSNSKTNINEIAITEASRLVEVFSGKRISANRPIVGEDVFTQTAGVHADGDKKGNLYANPILPERFGRKRSYALGKLAGKASISENVKQLGMVLSEVVLQKVLERVIELGDQNKLVTPEDLPFIIADVSGRTGEKVLTIKSCNIHSGIGIRPHAQIELEYQGKIHKEISEGDGGYDAFMNALTKITNRLGISIPKLIDYEVRIPPGGKTDALVETRITWNKSLDLEEDQTFKTMGVHPDQTVAAVHATEKMLNQILQPWQI test_MD_idx005215 test +ganciclovir CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O MFPIKKRKAIKNNNINAAQIPKHIAIIMDGNGRWAKQKKMPRIKGHYEGMQTVKKITRYASDLGVKYLTLYAFSTENWSRPKDEVNYLMKLPGDFLNTFLPELIEKNVKVETIGFIDDLPDHTKKAVLEAKEKTKHNTGLTLVFALNYGGRKEIISAVQLIAERYKSGEISLDEISETHFNEYLFTANMPDPELLIRTSGEERLSNSLIWQCSYSEFVFIDEFWPDFNEESLAQCISIYQNRHRRFGGL test_MD_idx005722 test +p-nitrophenyl-alpha-d-galactoside CCCCCCCCCCCC(=O)O MGFSVFTPTRSLDGVSGFFQGAFLLSLFLVLFKAVQFYLRRQWLLKALEKFPSTPSHWLWGHDLKDREFQQVLTWVEKFPGACLQWLSGSKTRVLLYDPDYVKVVLGRSDPKASGIYQFLAPWIGYGLLLLNGKKWFQHRRMLTPAFHYGILKPYVKIMADSVNIMLDKWEKLDDQDHPLEIFHYVSLMTLDTVMKCAFSHQGSVQLDVNSRSYTKAVEDLNNLTFFRVRSAFYGNSIIYNMSSDGRLSRRACQIAHEHTDGVIKMRKAQLQNEEELQKARKKRHLDFLDILLFAKMEDGKSLSDEDLRAEVDTFMFEGHDTTASGISWVFYALATHPEHQERCREEVQSILGDGTSVTWDHLDQIPYTTMCIKEALRLYPPVPSVSRELSSPVTFPDGRSIPKGITTTILIYGLHHNPSYWPNPKVFDPSRFSPDSPRHSHAYLPFSGGARNCIGKQFAMNELKVAVALTLLRFELLPDPTRIPVPMARLVLKSKNGIHLRLKKLR test_WT_idx006903 test +(r)-s-lactoylglutathione O=C(O)CCC(=O)C(=O)O MTNLQTFELPTEVTGCAADISLGRALIQAWQKDGIFQIKTDSEQDRKTQEAMAASKQFCKEPLTFKSSCVSDLTYSGYVASGEEVTAGKPDFPEIFTVCKDLSVGDQRVKAGWPCHGPVPWPNNTYQKSMKTFMEELGLAGERLLKLTALGFELPINTFTDLTRDGWHHMRVLRFPPQTSTLSRGIGAHTDYGLLVIAAQDDVGGLYIRPPVEGEKRNRNWLPGESSAGMFEHDEPWTFVTPTPGVWTVFPGDILQFMTGGQLLSTPHKVKLNTRERFACAYFHEPNFEASAYPLFEPSANERIHYGEHFTNMFMRCYPDRITTQRINKENRLAHLEDLKKYSDTRATGS test_WT_idx006651 test +(-)-borneol O=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c1 MENSEKTEVVLLACGSFNPITNMHLRLFELAKDYMNGTGRYTVVKGIISPVGDAYKKKGLIPAYHRVIMAELATKNSKWVEVDTWESLQKEWKETLKVLRHHQEKLEASDCDHQQNSPTLERPGRKRKWTETQDSSQKKSLEPKTKAVPKVKLLCGADLLESFAVPNLWKSEDITQIVANYGLICVTRAGNDAQKFIYESDVLWKHRSNIHVVNEWIANDISSTKIRRALRRGQSIRYLVPDLVQEYIEKHNLYSSESEDRNAGVILAPLQRNTAEAKT test_WT_idx010051 test +nadph Oc1ncnc2[nH]cnc12 MPSPMEDIEEILITEEQLKAKVKELGEMITRDYEGKDLVLIGVLKGAIMFMSDLSRAIDLPLSIDFMAVSSYGSSTKSSGIVKIIKDHDIDIEGKDVLIVEDIIDSGLTLAYLRETLLGRKPRSLKICTILDKPERREADVKVDYCGFKIPDKFVVGYGLDYAEKYRNLPFIGVLKPELYK test_WT_idx002327 test +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAGRWNLEGCTALVTGGSRGIGYGIVEELASLGASVYTCSRNQKELNDCLTQWRSKGFKVEASVCDLSSRSERQELMNTVANHFHGKLNILVNNAGIVIHKEAKDYTVEDYSLIMSINFEAAYHLSVLAHPFLKASERGNVVFISSVSGALAVPYVAVYGATKGAMDQLTRCLAFEWAKDNIRVNGVGPGVIATSLVEMTIQDPEQKENLNKLIDRCALRRMGEPKELAAMVAFLCFPAASYVTGQIIYVDGGLMANCGF test_MD_idx000132 test +cephaloridine N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MVETNVEARFSIFETMAMEDYEQVVFCHDKVSGLKAIIAIHDTTLGPALGGLRMWNYASDEEALIDALRLAKGMTYKNAAAGLNLGGGKAVIIGDAKTQKSEALFRAFGRYVQSLNGRYITAEDVNTTVADMDYIHMETDFVTGVSPAFGSSGNPSPVTAYGVYRGMKAAAKEVYGTDSLGGKTVAIQGVGNVAFNLCRHLHEEGAKLIVTDINQDALRRAEEAFGALVVGPDEIYSVDADIFAPCALGATLNDETIPQLKVKIIAGAANNQLKEDRHGDMLQERGILYTPDFVINAGGVINVADELDGYNRERAMKKVELVYDAVAKVIEIAKRDHLPTYRAAEKMAEERIATMGSARSQFLRRDKNILGSRG test_WT_idx007559 test +nad+ CCCCCCCCO MAETAGKPITCRAAVAWEAKKPLVIETIEVAPPRAHEVRIKVLATGVCHTDAYTLDGFDSEGKFPVVLGHEGGGVVESVGEGVSGFKPGDHVIPLYVPQCKECKFCKSPKTNLCQKIRVTQGQGVMPDGSTRFTCKGQTVFHFMGTSTFSEYTVVADISLCKVTESAPLDKVCLLGCGISTGYGAALNTAKVESGSTVAVWGLGAVGLAVIMGAKVAGASRIIGVDINPDKAEIAKKFGMTEFVNPKDHDKPIQQVLVELTDGGLDFTFECIGNVHTMRAALESCHKGWGTSVIIGVAAAGQEISTRPFQLVTGRVWKGTAFGGWKSVDSVPKLVEEYQSGKIQVDEFISHNFPLDKINDSFHLMHAGESIRSVVHF test_WT_idx000109 test +l-malate Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(=N)[nH]1 MAIEIKVPDIGADEVEITEILVKVGDKVEAEQSLITVEGDKASMEVPSPQAGIVKEIKVSVGDKTQTGALIMIFDSADGAADAAPAQAEEKKEAAPAAAPAAAAAKDVNVPDIGSDEVEVTEILVKVGDKVEAEQSLITVEGDKASMEVPAPFAGTVKEIKVNVGDKVSTGSLIMVFEVAGEAGAAAPAAKQEAAPAAAPAPAAGVKEVNVPDIGGDEVEVTEVMVKVGDKVAAEQSLITVEGDKASMEVPAPFAGVVKELKVNVGDKVKTGSLIMIFEVEGAAPAAAPAKQEAAAPAPAAKAEAPAAAPAAKAEGKSEFAENDAYVHATPLIRRLAREFGVNLAKVKGTGRKGRILREDVQAYVKEAIKRAEAAPAATGGGIPGMLPWPKVDFSKFGEIEEVELGRIQKISGANLSRNWVMIPHVTHFDKTDITELEAFRKQQNEEAAKRKLDVKITPVVFIMKAVAAALEQMPRFNSSLSEDGQRLTLKKYINIGVAVDTPNGLVVPVFKDVNKKGIIELSRELMTISKKARDGKLTAGEMQGGCFTISSIGGLGTTHFAPIVNAPEVAILGVSKSAMEPVWNGKEFVPRLMLPISLSFDHRVIDGADGARFITIINNTLSDIRRLVM test_WT_idx001998 test +nadh Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MDGLVAQCSARLLQQEKEIKSLTAEIDRLKNCGHLEDSPSLDQLREENLKLKYRLNILQRSLQAEKRRRPTKNMININSRLQDVFGCAIKAAYPDLDNPPLVVTPSQQPKFGDYQCNSAMGISQMLKAKEQKVNPRGIAENITKHLPNNEYIDRVEIAGPGFINVHLRKDFVSEQLTNLLVNGIQLPALGENKKVIVDFSSPNIAKEMHVGHLRSTIIGESMSRLFEFAGYDVLRLNHVGDWGTQFGMLIAHLQDQFPDYLTVSPPIGDLQAFYKESKKRFDTEEEFKKRAYQCVVSLQSKDPDFIKAWNLICDVSRAEFNKIYDALDITLIERGESFYQDRMKDIVKEFEDKGYVQVDDGRKIVFVPGCSIPLTIVKSDGGFTYDTSDLAAIKQRLFEEKANKIIYVVDNGQAVHFQTIFAAAQMIGWYDPKVTQVTHVGFGVVLGEDKKKFKTRSGETVRLVDLLGEGLKRSMDKLKEKERDKVLTEEELTAAQTSIAYGCIKSADLSHNRLNDYIFSFDKMLDDRGNTAAYLLYAFTRIRSIARLANVDEEMLQKAARETKIVLDHEKEWKLGRCILRFPEILQKMLDDLFLHTLCDYIYELATTFTEFYDSCYCVEKDRQTGKVLKVNMWRMLLCEAVAAVMAKGFDILGIKPVQRM test_MD_idx002421 test +l-phenylalanine O=C(O)/C=C\C(=O)CC(=O)C(=O)O MKLYNFWASGTSHRLRIALNLKGVPYEYLAVHLGKEEHLKDAFKALNPQQLVPALDTGAQVLIQSPAIIEWLEEQYPTPALLPADADGRQRVRALAAIVGCDIHPINNRRILEYLRKTFGADEAAINAWCGTWISAGFDAYEALLAVDPKRGRYSFGDTPTLADCYLVPQVESARAFQVDLTPYPLIRAVDAACGELDAFRRAAPAAQPDSA test_MD_idx008673 test +d-glucose OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O QSGLYQQCGGIGWTGATTCVSGATCTVLNPYYSQCLPGAATTSVSSSHSSSSSVSSHSSSASSSSISSTSTSPPAPSQTVANVSPEWAAAYVKAQAAVAKLSVTDMVNLATGVQWEKGPCVGNTPAISSIPGFTGLCLQDSPVGVRYADGTSVFPPEINVAATWNRTLMRQRGAAMGAEFKGKGVHVALGPMMNLMRVPAAGRNWEGGGGDPFLSGELAFETITGIQSSGAQACAKHFINNEQEHFRDSSSSNVDDRTEHELYGHPFLRSVQANVASVMCSYNQINGTFSCENEKTLSGLLKGEYGFQGYVMSDWWATHSGAPAVNAGLDMTMPGDETTNSGTTYFGQNLVNAVNSGQVSQARIKDMATRILAAWYLLGQDQNFPAVNFNSWNSGQGQHVNVSGNHASLIRTIGAASQILLKNVNGALPLKKPKTIGIIGNGAGSNPSGPNAFSDRAGDVGVLALGWGSGTANFPYLVAPVDAITARASQDGTTVSSSLSDTDLTGAANTATGKDVAMVFITADSGEGYLTVEGNAGDRNDLQAWHGGDALVQQVASHNKNTIVVINSVGPINMEAWVNHPNVTAIVWSGLPGQEAGNAVTDVLFGAVNPGGKLPFTIGKSISDYSAQIITTGSGIVPIPYNEGLFIDYRHFDQAGIAPRFEFGFGLSYTTFDYSNLVITGSTAGGTRQPPGPGSSLDPWLHDSVVTVSFTLTNNGTVDGTEVPQLYLSPPTSAKSAPQNLKGFDSGFLPAGASTTVSFELSRYSFSVWDVVSQSWQIPAGVTGISVGASSRDLRLKGSITN test_WT_idx011186 test +l-tryptophan CSCC[C@H](N)C(O)=NCC(=O)O MFLLPLPAAARVAVRHLSVKRLWAPGPAAADMTKGLVLGIYSKEKEEDEPQFTSAGENFNKLVSGKLREILNISGPPLKAGKTRTFYGLHEDFPSVVVVGLGKKTAGIDEQENWHEGKENIRAAVAAGCRQIQDLEIPSVEVDPCGDAQAAAEGAVLGLYEYDDLKQKRKVVVSAKLHGSEDQEAWQRGVLFASGQNLARRLMETPANEMTPTKFAEIVEENLKSASIKTDVFIRPKSWIEEQEMGSFLSVAKGSEEPPVFLEIHYKGSPNASEPPLVFVGKGITFDSGGISIKAAANMDLMRADMGGAATICSAIVSAAKLDLPINIVGLAPLCENMPSGKANKPGDVVRARNGKTIQVDNTDAEGRLILADALCYAHTFNPKVIINAATLTGAMDIALGSGATGVFTNSSWLWNKLFEASIETGDRVWRMPLFEHYTRQVIDCQLADVNNIGKYRSAGACTAAAFLKEFVTHPKWAHLDIAGVMTNKDEVPYLRKGMAGRPTRTLIEFLFRFSQDSA test_WT_idx003355 test +maltotriose CCOP(=O)(OCC)Oc1ccc([N+](=O)[O-])cc1 MRIPLVGKDSIESKDIGFTLIHEHLRVFSEAVRQQWPHLYNEDEEFRNAVNEVKRAMQFGVKTIVDPTVMGLGRDIRFMEKVVKATGINLVAGTGIWIYIDLPFYFLNRSIDEIADLFIHDIKEGIQGTLNKAGFVKIAADEPGITKDVEKVIRAAAIANKETKVPIITHSNAHNNTGLEQQRILTEEGVDPGKILIGHLGDTDNIDYIKKIADKGSFIGLDRYGLDLFLPVDKRNETTLRLIKDGYSDKIMISHDYCCTFDWGTAKPEYKPKLAPRWSITLIFEDTIPFLKRNGVNEEVIATIFKENPKKFFS test_MD_idx006882 test +benzoyl-coa N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MGSVEGERTTVGWAARDPSGTLSPYTFNLRNTGPDDVYIKVHYCGICHSDLHQIKNDLGMSNYPMVPGHEVVGEVIEVGSNVTKFKVGEVVGAGLIVGSCRNCRACKSDIEQYCAKKIWNCNDVYTDGKPTQGGFAETMVVNQNFVVKIPEGMSPEQVAPLLCAGVTVYSPLSHFGLKESGLRGGILGLGGVGHMGVKIAKAMGHNVTVISSSEKKKQEALEHLGADDYVVSSDETQMQKIADSLDYIIDTVPVGHPLEPYLSLLKVDGKLILMGVINTPLQFVSPMVMLGRKTITGSFIGSIKETEEMLGFWKEKGLSSMIEVVKMDYINKAFERLEKNDVRYRFVVDVAGSKLDQ test_WT_idx005007 test +l-arginine CN1C=CC(C2C=CN(C)C=C2)C=C1 MNKRIVTTALALATLLGVALLSGCQDVSTELKAPKYKTGIAETETKMSAFKGQFPQQYASYMKNNEDRIMTDYKGSVPYHKNDNVNPLPKGFKHAQPYLKNLWLGYPFMYEYNETRGHTYAIDDFLNIDRINRFAADGKGNLPATCWNCKTPKMMEWVSQYGDKFWSMDVNEFRAKDKINAHDETIGCANCHDPATMELRLYSEPLKDWLKRSGKDWQKMSRNEKRTLVCAQCHVEYYFTHKDNGPAAKPVFPWDNGFNPEDMYQYYKGHGAKGPDGKPGPFVDWVHAASKVPMIKMQHPEYETFQDGPHGAAGVSCADCHMQYVREDGKKISSHWMTSPMKDPEMRACRQCHADKTGEYLRQRVLYTQQKTFDQLLKAQEMSVKAHEAVRLANAYEGHRAANYEALMAEAREMVRKGQLFWDYVSAENSVGFHNPAKALDTLMTSMECSQKAVDLATEATDFGIAPALAGDIKKLVPPILTLSRKLQQDPEFLKQNPWTRLLPALPKAEQVWE test_WT_idx007907 test +h2o2 OC[C@@H](O)[C@@H](O)CO MKLNKQNLTQLAPEVKLPAYTLADTRQGIAHIGVGGFHRAHQAYYTDALMNTGEGLDWSICGVGLRSEDRKARDDLAGQDYLFTLYELGDTDDTEVRVIGSISDMLLAEDSAQALIDKLASPEIRIVSLTITAGGYCIDDSNGEFMAHLPQIQHDLAHPSSPKTVFGFICAALTQRRAAGIPAFTVMSCDNLPHNGAVTRKALLAFAALHNAELHDWIKAHVSFPNAMVDRITPMTSTAHRLQLHDEHGIDDAWPVVCEPFVQWVLEDKFVNGRPAWEKVGVQFTDDVTPYEEMKIGLLNGSHLALTYLGFLKGYRFVHETMNDPLFVAYMRAYMDLDVTPNLAPVPGIDLTDYKQTLVDRFSNQAIADQLERVCSDGSSKFPKFTVPTINRLIADGRETERAALVVAAWALYLKGVDENGVSYTIPDPRAEFCQGLVSDDALISQRLLAVEEIFGTAIPNSPEFVAAFERCYGSLRDNGVTTTLKHLLKKPV test_MD_idx003167 test +menadiol CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MELEKFVDPMPIMKTAIPKKTSKDGDYYEIEMKEFSQKLHRDLNPTRLWGYDGQFPGPTIEVMRGKPARIKWMNNLPDTHFLPIDRSIHHVAHEPEVRTVVHLHGSETTPASDGYPEAWFTKDFAEVGSFFEQETYEYPNDQRAATLWYHDHAMGITRLNVYAGLSGLYIIRDPREEQLNLPKGEFDIPLLIQDRSFNDDGSLFYPAQPANPAPNLPNPSVLPFFVGDTILVNGKVWPYLQVEPRKYRFRILNGSNSRSYQLALDSEAPFYQIASDGGLLRRTVSLQAFDIRPAERIEAIIDFSKFEGQTITLKNNASTDATADVMQFQVVLPLSGEDTSIIPQNLSYIPSLQQNDVKRIRNLKISGTTDEYGRPLLLLNNKLWSDPVEEKPCLGTTEIWSFVNVTNVPHPMHIHLVQFQLLDHRAFNVELYNENGQIELVGPTIPPKINERGWKDTITAPAGQITRVIARFAPFSGYYVWHCHILEHEDYDMMRPFVVIDPKTEKERR test_WT_idx001048 test +d-chiro-inositol OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O MNKHLLAKIALLSAVQLVTLSAFADVPLTPSQFAKAKSENFDKKVILSNLNKPHALLWGPDNQIWLTERATGKILRVNPESGSVKTVFQVPEIVNDADGQNGLLGFAFHPDFKNNPYIYISGTFKNPKSTDKELPNQTIIRRYTYNKSTDTLEKPVDLLAGLPSSKDHQSGRLVIGPDQKIYYTIGDQGRNQLAYLFLPNQAQHTPTQQELNGKDYHTYMGKVLRLNLDGSIPKDNPSFNGVVSHIYTLGHRNPQGLAFTPNGKLLQSEQGPNSDDKINLIVKGGNYGWPNVAGYKDDSGYAYANYSAAANKSIKDLAQNGVKVAAGVPVTKESEWTGKNFVPPLKTLYTVQDTYNYNDPTCGEMTYICWPTVAPSSAYVYKGGKKAITGWENTLLVPSLKRGVIFRIKLDPTYSTTYDDAVPMFKSNNRYRDVIASPDGNVLYVLTDTAGNVQKDDGSVTNTLENPGSLIKFTYKAK test_MD_idx003478 test +d-serine C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 MGWSCLVTGAGGLLGQRIVRLLVEEKELKEIRALDKAFRPELREEFSKLQNRTKLTVLEGDILDEPFLKRACQDVSVVIHTACIIDVFGVTHRESIMNVNVKGTQLLLEACVQASVPVFIYTSSIEVAGPNSYKEIIQNGHEEEPLENTWPTPYPYSKKLAEKAVLAANGWNLKNGDTLYTCALRPTYIYGEGGPFLSASINEALNNNGILSSVGKFSTVNPVYVGNVAWAHILALRALRDPKKAPSVRGQFYYISDDTPHQSYDNLNYILSKEFGLRLDSRWSLPLTLMYWIGFLLEVVSFLLSPIYSYQPPFNRHTVTLSNSVFTFSYKKAQRDLAYKPLYSWEEAKQKTVEWVGSLVDRHKETLKSKTQ test_WT_idx004908 test +mn2+ CC(O)=N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(O)(C(=O)O)C[C@@H]1O MATNLRGVMAALLTPFDQQQALDKASLRRLVQFNIQQGIDGLYVGGSTGEAFVQSLSEREQVLEIVAEEAKGKIKLIAHVGCVSTAESQQLAASAKRYGFDAVSAVTPFYYPFSFEEHCDHYRAIIDSADGLPMVVYNIPALSGVKLTLDQINTLVTLPGVGALKQTSGDLYQMEQIRREHPDLVLYNGYDEIFASGLLAGADGGIGSTYNIMGWRYQGIVKALKEGDDQTAQKLQTECNKVIDLLIKTGVFRGLKTVLHYMDVVSVPLCRKPFGPVDEKYLPELKALAQQLMQERG test_MD_idx008145 test +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAPKSSTRVPLSVKGPIDCPYEGKEMLNLPQFNRGTAFTAEERDLFNLVGNLPAALQTLQNQVDRAYDQYSSISTALGKNTFLMSLKVQNEVLYFKLLQDHLKEMFSIIYTPTESEAIEHYSRLFRRPEGCFLNINHPEYIERSLAAWGTEEDIDYIIVSDGEEILGIGDQGVGAIGISSAKAVLMTLCAGVHPSRCIPVALDVGTDNEQLLEDELYLGNRHNRVRGGRYDKFVDDFVQCVKKLYPRAVLHFEDFGLPNARRLLDTYRPRLACFNDDVQGTGAVTLAALSSAVRVAGIDFRDLRTVIFGAGTAGTGIADQLRDFLNTQGISKQQVIDHIWLVDKPGLLLKSMHDKLTSAQRPYAASDDRWKEIDTKSLSEIVKKVKPHVLIGCSTKPKAFNEAVLREMAKHVERPIVFPLSNPTRLHEATPAEIFKYTDGKALVATGSPFDPVDGKEIAENNNCFVYPGIGMGSILSRADRVTETMIAAVVKELASLAPSEKDPTGALLPDVADIRDISAKIATAVVLQALEEGTARVEEIEGIKVPRDRDHCLEWVKEQMWQPEYRPLRKV test_WT_idx000739 test +2-heptyl-4-hydroxyquinoline-n-oxide CCOC(=O)C(=O)C(C)C MSYQSLKNKVVIVTGAGSGIGRAIAKKFALNDSIVVAVELLEDRLNQIVQELRGMGKEVLGVKADVSKKKDVEEFVRRTFETYSRIDVLCNNAGIMDGVTPVAEVSDELWERVLAVNLYSAFYSSRAVIPIMLKQGKGVIVNTASIAGIRGGFAGAPYTVAKHGLIGLTRSIAAHYGDQGIRAVAVLPGTVKTNIGLGSSKPSELGMRTLTKLMSLSSRLAEPEDIANVIVFLASDEASFVNGDAVVVDGGLTVL test_WT_idx004799 test +cumene hydroperoxide N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MLSTRTAAVAASASPASPWKLGGRSEGGASCDGCRTYRNTLRRRAAPAKVRALPPRRVDAVAMVSNAETETEKEQEEAAAASEELPVMPWATSVASGYTLLRDPHHNKGLAFTEEERDGHYLRGLLPPAVLSQELQIKKFMNTLRQYQTPLQRYIAMMNLQETDERLFYKLLIDNVVELLPFVYTPTVGEACQKYGSIFGRPQGLYVSLKDKGKVLEVLRNWPHRNIQVICVTDGERILGLGDLGCQGMGIPVGKLALYTALGGVDPSVCLPITIDVGTNNEFLLNDEFYIGLRQKRATGEEYDELIEEFMSAVKQFYGEKVLIQFEDFANHNAFDLLEKYSKSHLVFNDDIQGTASVVLAGLLAALKMVGGTLAEQTYLFLGAGEAGTGIAELIALEISKQTNAPIEECRKKVWLVDSKGLIVDSRKGSLQPFLLPWAHEHEPLKTLYDAVQSIKPTVLIGTSGVGRTFTKEIIEAMSSFNERPIIFSLSNPTSHSECTAEQAYTWSQGRSIFASGSPFAPVEYEGKTFVPGQSNNAYIFPGLGLGLVISGAVRVHEDMLLAASKALADQATQDNFEKGSIFPPFTSIRKISAHIAAAVAGKAYELGLATRLPPPSDLVKYAENCMYTPVYRNYR test_MD_idx003012 test +nadph O=O MANDSGGPGGPSPSERDRQYCELCGKMENLLRCSRCRSSFYCCKEHQRQDWKKHKLVCQGSEGALGHGVGPHQHSGPAPPAAVPPPRAGAREPRKAAARRDNASGDAAKGKVKAKPPADPAAAASPCRAAAGGQGSAVAAEAEPGKEEPPARSSLFQEKANLYPPSNTPGDALSPGGGLRPNGQTKPLPALKLALEYIVPCMNKHGICVVDDFLGKETGQQIGDEVRALHDTGKFTDGQLVSQKSDSSKDIRGDKITWIEGKEPGCETIGLLMSSMDDLIRHCNGKLGSYKINGRTKAMVACYPGNGTGYVRHVDNPNGDGRCVTCIYYLNKDWDAKVSGGILRIFPEGKAQFADIEPKFDRLLFFWSDRRNPHEVQPAYATRYAINVWYFDADERARAKVKYLTGEKGVRVELNKPSDSVGKDVF test_MD_idx003618 test +h2o2 O=[N+]([O-])c1ccc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)cc1 MSKSIARMTIDPQYQLADVDPRLFGSFIEHLGRAVYGGIYEPDHPSADEMGFRQDVLELVRELQVPIVRYPGGNFVSGYRWEDGVGPLASRPAQLDLAWRSLEPNRVGVNEFVEWAKRANSEVMMAVNLGTRGIDEAKQIVEYCNHPGGSYWSDLRKSHGYEQPHGIKVWCLGNEMDGPWQIGHKTAEEYGRIAEEAAKVMKWVDPSIELVACGSSGSKMPTFPDWERIVLEHTYDHVEYISMHSYYGNRENDLATYLAQSLDMDHFIRSVIATCDYVKAKKRSKKTINISFDEWNVWFHSNEADKQVAPWQVGPPLLEDVYTFEDALVVGCLLITLLRHADRVKMACLAQLVNVIAPIMTENGGVSWKQTIYYPFLHASRYGRGKVMHCSLQSPKYDCKEFTDVPLVESVAVWNQDIAELTIFAVNRSQDGGIELECDIRGFAQASVIEHTVLVHSDLKAANTKEEPQEVIPQHAQGAKVDGGLLFAPLPKLSWNVIRLRV test_WT_idx011344 test +(r)-s-lactoylglutathione CCCC(O)=N[C@H]1CCOC1=O MTVKKLYFIPAGRCMLDHSSVNSALTPGKLLNLPVWCYLLETEEGPILVDTGMPESAVNNEGLFNGTFLEGQILPKMTEEDRIVNILKRVGYEPDDLLYIISSHLHFDHAGGNGAFTNTPIIVQRTEYEAALHREEYMKECILPHLNYKIIEGDYEVVPGVQLLYTPGHSPGHQSLFIETEQSGSVLLTIDASYTKENFEDEVPFAGFDPELALSSIKRLKEVVKKEKPIIFFGHDIEQEKSCRVFPEYI test_MD_idx006656 test +progesterone O=C1Nc2ccccc2C1=O MTSTTPTILPALAAGLARGNIRVVDLTQTLSPSFPTLQLPSQFGQVQPFKIERISHYDASGPAWYWNNFSCGEHTGTHFDAPAHWITGRDYPGNSVDTIAPENFVAPAVVIDASAQVRENEDWLLTVDFLQAWEQRHGRIPAGAWVLFRTDWSLRVGDAAAFLNIREDGAHTPGPTQEAVEWLIGERNVHGFGVETINTDAGQSYAWPLAYPCHTLMHGANRYGLQCLKNLDQLPPRGAFILAAPLKIEGGSGSPLRVLALVE test_WT_idx011769 test +2-phospho-d-glycerate Cc1ccccc1N MDIEAYFERIGYQNSRNKLDLQTLTEILQHQIRAIPFENLNIHCGESMELSLETIFDQIVRKKRGGWCLQVNHLLYWALTKMGFETTMLGGYVFNTPANKYSSGMIHLLVQVTISDRNYIVDAGFGRSLQMWEPLELVSGKDHPQVPAIFRLTEENETWYLDQIRREQYVPNQAFVNSDLLEKNKYRKIYSFTLEPRTIEDFESMNTYLQTSPASVFTSKSFCSLQTPEGVHCLVGCTLTYRRFSYKDNVDLVEFKSLKEEEIEDVLKTIFGISLEKKLVPKHGDRFFTI test_WT_idx008387 test +3'-phosphoadenylyl sulfate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MVSLEKNDHLMLARQLPLKSVALILAGGRGTRLKDLTNKRAKPAVHFGGKFRIIDFALSNCINSGIRRMGVITQYQSHTLVQHIQRGWSFFNEEMNEFVDLLPAQQRMKGENWYRGTADAVTQNLDIIRRYKAEYVVILAGDHIYKQDYSRMLIDHVEKGARCTVACMPVPIEEASAFGVMAVDENDKIIEFVEKPANPPSMPNDPSKSLAVMGIYVFDADYLYELLEEDDRDENSSHDFGKDLIPKITEAGLAYAHPFPLSCVQSDPDAEPYWRDVGTLEAYWKANLDLASVVPELDMYDRNWPIRTYNESLPPAKFVQDRSGSHGMTLNSLVSGGCVISGSVVVQSVLFSRVRVNSFCNIDSAVLLPEVWVGRSCRLRRCVIDRACVIPEGMVIGENAEEDARRFYRSEEGIVLVTREMLRKLGHKQER test_MD_idx006457 test +hexacyanoferrate(iii) CC(=O)[O-] MERLFYPKVVAVIGASPQEGKVGNTIMKNLRNFSGTVYAVNPKYREILGFPCYPSVLKIPENVDLAIIVVPAKLVPKAVEECGRKDVEGAVVISAGFKEAGIEGAKLERELVEVAERYGVKLVGPNCLGMINTEIAMNATFSRVAPEKGRIAFLSQSGAFILAVLEWSKRNGVGFSKVVSLGNKAMLDESDFLEYLAKDDSTDVILIYMEGVEDGRKFMRVAKSVARRKPVVVMKAGKSQSGAKAASSHTGSLAGSYEAYRAAFRQSGVIEASSVEELFDFALLLLKYRKAGNLAILTNSGGPGVMAADACDQFGVPLANFNFETIRKLKEFLPAESNFYNPVDILGDASAERFSRSLQILSEDENVDIVLTILTPTAQMDFLKAAESVVGKNAVCCFMGGESVDESERILRSSGIPNFFDPVRAVRAISVLGRYSKISAKERVKEDLDVSVEREKAEEIIEKLLESGGRVVGAEGLPVLEAYGIEVAPYGIARNVDEARDIAESIGYPVVLKVVSPDVVHKSDVGGVKLNVGENDLEKAFFEILSNVEGRMPKARIEGVLVQKMVDGGKELIVGMKRDPQFGPMIMFGMGGVYVEVLKDVSFRIAPITRREAHEMVREVKAYRILRGLRGEKPADIDAIADLLLRVSKLSLDHPEVLEMDLNPVKVFESGYAVVDFRMVLGEEV test_WT_idx004589 test +menadione OCc1ccccc1 MSFGALRQLLLIACLALPSLAATNLPTADFDYVVVGAGNAGNVVAARLTEDPDVSVLVLEAGVSDENVLGAEAPLLAPGLVPNSIFDWNYTTTAQAGYNGRSIAYPRGRMLGGSSSVHYMVMMRGSTEDFDRYAAVTGDEGWNWDNIQQFVRKNEMVVPPADNHNTSGEFIPAVHGTNGSVSISLPGFPTPLDDRVLATTQEQSEEFFFNPDMGTGHPLGISWSIASVGNGQRSSSSTAYLRPAQSRPNLSVLINAQVTKLVNSGTTNGLPAFRCVEYAEQEGAPTTTVCAKKEVVLSAGSVGTPILLQLSGIGDENDLSSVGIDTIVNNPSVGRNLSDHLLLPAAFFVNSNQTFDNIFRDSSEFNVDLDQWTNTRTGPLTALIANHLAWLRLPSNSSIFQTFPDPAAGPNSAHWETIFSNQWFHPAIPRPDTGSFMSVTNALISPVARGDIKLATSNPFDKPLINPQYLSTEFDIFTMIQAVKSNLRFLSGQAWADFVIRPFDPRLRDPTDDAAIESYIRDNANTIFHPVGTASMSPRGASWGVVDPDLKVKGVDGLRIVDGSILPFAPNAHTQGPIYLVGKQGADLIKADQ test_WT_idx000989 test +2,6-dimethoxyphenol O=C(O)[C@H](O)COP(=O)(O)O MGFTKKSLDQIDVKDKRVFMRVDFNVPMEKGKITNTKRIDATIPSIQYCLDHGCKAVVLASHLGRPDGHVVPELTLKPVAEKLEEILKHKVIFLNDCVGEEVIKACANPAPGSVILLENVRFHPEEEGSSIVDGKKVKADPEKVKEFREQLTKLGDVYVNDAFGTVHRAHSTMVGVNLSPKVSGFLVKKELGYFAKAFDHINRPYLGILGGAKVADKIPIINNFLEKVDQLIICGGMAYTFLAASKNMKIGKSLFDASKVEMCKELLAKAEAKKVEILLPFDFVACDKFGEDANTQICTLEEGIPEGWEGVDCGPKTSALWREKILAAKTIMWNGPCGVFEIDKFSAGTKALCEAVAAATQAGVLTIVGGGDTPTALKKFGLDKQVSHISTGGGASLELLQGLPLPGVANLDDAE test_WT_idx002755 test +glycerone phosphate O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MAELLTPKIVIIGAGPTGLGAAVRLTELGYKNWHLYECNDTPGGLSRSFLDENGFTWDLGGHVIFSHYQYFDDVMDWAVQGWNVLQRESWVWVRGRWVPYPFQNNIHRLPEQDRKRCLDELVRSHARKYAEPPNNFEESFTRQFGEGIADIFMRPYNFKVWALPPCLMSTEWVGEAVAPVDLERIRQNIQENRDDLGWGPNATFRFPQRGGTGIIYHAIKAKLPSEKLTFNSGFQAIAIDADAKTITFSNGEVVSYDYLISTVPFDDLLRMTKGTGFKGYDEWPAIADKMVYSSTNVIGIGVKGTPPPHLKTACWLYFPEDTSPFYRATVFSNYSKYNAPEGHWSLMLEVSESKYKPVNHSALIEDCIVGCLASNLLRPKDLLVSKWHYRIEKGYPTPFIGRNNLLEKAQPELMSRCIYSRGRFGAWRYEVGNQDHSFMQGVEAIDHVLGLATEETTVANPGRVNGTRATTRFGLLQKDM test_MD_idx008976 test +reduced glutathione O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO MTARRFLNELADLYGVATSYTDYKGAHIEVSDDTLVKILRALGVNLDTSNLPNDDAIQRQIALFHDREFTRPLPPSVVAVEGDELVFPVHVHDGSPADVHIELEDGTQRDVSQVENWTAPREIDGIRWGEASFKIPGDLPLGWHKLHLKSNERSAECGLIITPARLSTADKYLDSPRSGVMAQIYSVRSTLSWGMGDFNDLGNLASVVAQDGADFLLINPMHAAEPLPPTEDSPYLPTTRRFINPIYIRVEDIPEFNQLEIDLRDDIAEMAAEFRERNLTSDIIERNDVYAAKLQVLRAIFEMPRSSEREANFVSFVQREGQGLIDFATWCADRETAQSESVHGTEPDRDELTMFYMWLQWLCDEQLAAAQKRAVDAGMSIGIMADLAVGVHPGGADAQNLSHVLAPDASVGAPPDGYNQQGQDWSQPPWHPVRLAEEGYIPWRNLLRTVLRHSGGIRVDSVLGLFRLFVMPRMQSPATGTYIRFDHNALVGILALEAELAGAVVIGEDLGTFEPWVQDALAQRGIMGTSILWFEHSPSQPGPRRQEEYRPLALTTVTTHDLPPTAGYLEGEHIALRERLGVLNTDPAAELAEDLQWQAEILDVAASANALPAREYVGLERDQRGELAELLEGLHTFVAKTPSALTCVCLVDMVGEKRAQNQPGTTRDMYPNWCIPLCDSEGNSVLIESLRENELYHRVAKASKRD test_MD_idx005313 test +udpgalactose CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C MAEQLVEAPAYARTLDRAVEYLLSCQKDEGYWWGPLLSNVTMEAEYVLLCHILDRVDRDRMEKIRRYLLHEQREDGTWALYPGGPPDLDTTIEAYVALKYIGMSRDEEPMQKALRFIQSQGGIESSRVFTRMWLALVGEYPWEKVPMVPPEIMFLGKRMPLNIYEFGSWARATVVALSIVMSRQPVFPLPERARVPELYETDVPPRRRGAKGGGGWIFDALDRALHGYQKLSVHPFRRAAEIRALDWLLERQAGDGSWGGIQPPWFYALIALKILDMTQHPAFIKGWEGLELYGVELDYGGWMFQASISPVWDTGLAVLALRAAGLPADHDRLVKAGEWLLDRQITVPGDWAVKRPNLKPGGFAFQFDNVYYPDVDDTAVVVWALNTLRLPDERRRRDAMTKGFRWIVGMQSSNGGWGAYDVDNTSDLPNHIPFCDFGEVTDPPSEDVTAHVLECFGSFGYDDAWKVIRRAVEYLKREQKPDGSWFGRWGVNYLYGTGAVVSALKAVGIDTREPYIQKALDWVEQHQNPDGGWGEDCRSYEDPAYAGKGASTPSQTAWALMALIAGGRAESEAARRGVQYLVETQRPDGGWDEPYYTGTGFPGDYYLGYTMYRHVFPTLALGRYKQAIERR test_MD_idx008946 test +l-arginine N[C@@H](CCC(=O)O)C(=O)O MQLTKGLEVEIYTGKKTGEIVGLSDRIVRDLSGFVREPDSRNVEYTTPPLNSYDRLLCGILQPRRQLRHYLSQLGEDYTLIPGSCLALGGTDTFYRSDPQNPYHTYIEQTYSTQVVTASIQINIGIPDVEELIRACRLVRMEAPLYLALSASSPFLNGQVTGYHSSRWQMFPKTPQEVPLFTSHGHFVQWTEEQLTLGTMQNVRHLWSAVRPNGDNRPHNLNRLELRICDLVTNPLSLLAIVALLEARLQQMLADPTLDPLQQSQLTPSELLALADQNEISAAVSSLDSTLHHWRDGRAIAAREWIEELYQSVQLEAKYQGFACFLPPLRKILREGNQAQQWLTQYEQGKTPQTIVQEAILQTEMEEAILAQDLCLPLSKARDEILSLV test_MD_idx009269 test +diphosphate CC1CCCCC1=O MSNRAKSPALDAVVIGAGVTGIYQAFLINQAGMKVLGIEAGEDVGGTWYWNRYPGCRLDTESYAYGYFALKGIIPEWEWSENFASQPEMLRYVNRAADAMDVRKHYRFNTRVTAARYVENDRLWEVTLDNEEVVTCRFLISATGPLSASRMPDIKGIDSFKGESFHSSRWPTDAEGAPKGVDFTGKRVGVIGTGATGVQIIPIAAETAKELYVFQRTPNWCTPLGNSPMSKEKMDSLRNRYPTILEYVKSTDTAFPYHRDPRKGTDVSESERDAFFEELYRQPGYGIWLSGFRDLLLNKESNKFLADFVAKKIRQRVKDPVVAEKLIPKDHPFGAKRVPMETNYYETYNRDNVHLVDIREAPIQEVTPEGIKTADAAYDLDVIIYATGFDAVTGSLDRIDIRGKDNVRLIDAWAEGPSTYLGLQARGFPNFFTLVGPHNGSTFCNVGVCGGLQAEWVLRMISYMKDNGFTYSEPTQAAENRWTEEVYADFSRTLLAEANAWWVKTTTKPDGSVVRRTLVHVSGGPEYRKRCEQVAYNNYNGFELA test_WT_idx006722 test +17alpha-hydroxyprogesterone C[C@@H]1O[C@@H]1P(=O)(O)O MLQSLNHLTLAVSDLQKSVTFWHELLGLTLHARWNTGAYLTCGDLWVCLSYDEARQYVPPQESDYTHYAFTVAEEDFEPLSQRLEQAGVTIWKQNKSEGASFYFLDPDGHKLELHVGSLAARLAACREKPYAGMVFTSDEA test_WT_idx002366 test +l-valine C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12 MELPNIMHPVAKLSTALAAALMLSGCMPGEIRPTIGQQMETGDQRFGDLVFRQLAPNVWQHTSYLDMPGFGAVASNGLIVRDGGRVLVVDTAWTDDQTAQILNWIKQEINLPVALAVVTHAHQDKMGGMGALHAAGIATYANALSNQLAPQEGLVAAQHSLTFAANGWVEPATAPNFGPLKVFYPGPGHTSDNITVGIDGTDIAFGGCLIKDSKAKSLGNLGDADTEHYAASARAFGAAFPKASMIVMSHSAPDSRAAITHTARMADKLR test_WT_idx011796 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) COc1cc(/C=C/C=O)ccc1O MDMEQGCKTAHGWAARDASGHLSPYSFSARIQGDADVTIKVLFCGICHTDLHVIKNEWGNAMYPVVPGHEVVGVVTDVGHGVTKFKAGDTVGVGYFVDSCRTCESCSTGHENYCPDLVLTSNGVDHHHHGATTKGGFSDVLVVSQDFVVRVPESLPLDGAAPLLCAGVTVYSPMAQYALNEPGKHLGVVGLGGLGHMAVKFAKAFGMTVTVISSSPGKRDEALGRLGADAFLVSHDAAQMKAAAATLDGIIDTVSAGHQIVPLLALLKPMGQMVVVGAPSTPLELPAYAIITGGKRVAGNFVGSVADCQAMLDFAGEHGVTADIEVVQMDYVNTAIERLEKNDVRYRFVIDVAGSKMEETVA test_MD_idx002647 test +ubiquinone-1 O=C([O-])C(=O)C[C@H](O)[C@@H](O)C(=O)[O-] MTPQDLKDVMSSGLLSFPVTDFDAQGNFNAKGYAARLEWLAPYGASALFAAGGTGEYFSLYGEEYGQIIKTAVDTCRGKVPIIAGAGGPTRTAIAHAQEAERLGAHGILLLPHYLTEAGQEGLIAHVEQVCKSVKFGVIVYNRDRTRFTPESLAILAERCPNLVGFKDGMGNIETMSSIFMKMGDRFAYLGGLPTAEVYAAAYKALGTPVYSSAVFNFIPRTAMAFYEAVRTDDMATQHKLLKEFFMPYLKIRNRVEGYGVSIIKAGAKLVGHDAGPVRAPLTDLKPAEMEELKVLIDKLGPQ test_WT_idx013008 test +zn2+ N=c1nc(O)c2c([nH]1)NCC(CN(C=O)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2 MKIAVIGQSLFGQEVYKELKNEGHMIVGVFTIPDKDGKVDPLAIEAEKDGVPVFKFPRWRLKGKAITEVVDQYKAVGAELNVLPFCSQFIPMEVIDHPKHGSIIYHPSLLPRHRGASAINWTLIHGDKKGGFTVFWADDGLDTGPILLQRECDVEPNDNVNSIYKRFLFPEGVKGMVEAVRLIATGKAPRIKQPEEGATYECIQKKENSKIDWNQPAEAIHNWIRGNDRVPGAWAEIDGKSVSFYGSTLLENDHFSSNGQPLEIPGASRAALVTKNGLVLFGNDGKMLLVKNLQFEDGKMIPGSQYFKAGVTSTVELSEDENRFAEQMRVVWKSILTNVEKIEDTTDFFKSGAASMDVVRLVEEVKLRAAQLQLQNEDVYMATSFQEFIQMCVRKLRGEDEEEEFNVDYVEKKLNNMTIHIPHQLFINGEFVDAEGGKTYKSINPTDGQAICDVSLAQISDVEKAVAAAKEAFEEGEWGKMNPRDRGKLLYKLADLMEQHQEELATIESIDSGAVYTLALKTHIGMSIQTFRYFAGWCDKIQGCTIPINQARPNRNLTFTKKEPIGVCGIVIPWNYPLMMLAWKTAACLAAGNTVVLKPAQVTPLTALKFAELTALAKFPKGVVNILPGSGSLVGQRLSDHPDVRKLGFTGSTEIGKHIMKSCAVSNVKKVSLELGGKSPLIIFNDCDLDKAVRMGMSSVFFNKGENCIAAGRLFIEESIHDIFLERVVSEIRKMKIGDPLDRSTDHGPQNHKAHLDKLVEYCEKGVKEGAKLVCGGKQVERPGFFFEPTVFTDVQDHMYIAVEESFGPVMIISKFSNGEVDKVLQRANATEFGLASGVFTRDISKALYVSEKLQAGTVFINTYNKTDVAAPFGGFKQSGFGKDLGQEALNEYLKTKCVTVEY test_WT_idx007788 test +beta-arbutin CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(=N)[nH]1 MFQIRSFLVGISAFVMAVLGSAAYSAQPGGEYPTVDDIPVGEVRLYKIGDGVWSHIATQKLGDTVYSSNGLIVRDADELLLIDTAWGAKNTVALLAEIEKQIGLPVTRSISTHFHDDRVGGVDVLRAAGVATYTSPLTRQLAEAAGNEVPAHSLKALSSSGDVVRFGPVEVFYPGAAHSGDNLVVYVPAVRVLFGGCAVHEASRESAGNVADANLAEWPATIKRIQQRYPEAEVVIPGHGLPGGLELLQHTTNVVKTHKVRPVAE test_WT_idx011917 test +l-glutamine CSC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O MDNLLRHLKISKEQITPVVLVVGDPGRVDKIKVVCDSYVDLAYNREYKSVECHYKGQKFLCVSHGIGSAGCAICFEELCQNGAKVIIRAGSCGSLQPDLIKRGDICICNAAVREDRVSHLLIHGDFPAVGDFDVYDTLNKCAQELNVPVFNGISVSSDMYYPNKIIPSRLEDYSKANAAVVEMELATLMVIGTLRKVKTGGILIVDGCPFKWDEGDFDNNLVPHQLENMIKIALGACAKLATKYA test_MD_idx005465 test +nadph O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1 MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRVLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV test_MD_idx000945 test +butyrylthiocholine CC(=O)Oc1ccccc1 MAKLIALTLLGMGLALFRNHQSSYQTRLNALREVQPVELPNCNLVKGIETGSEDLEILPNGLAFISSGLKYPGIKSFNPNSPGKILLMDLNEEDPTVLELGITGSKFDVSSFNPHGISTFTDEDNAMYLLVVNQPDAKSTVELFKFQEEEKSLLHLKTIRHKLLPNLNDIVAVGPEHFYGTNDHYFLDPYLQSWEMYLGLAWSYVVYYSPSEVRVVAEGFDFANGINISPDGKYVYIAELLAHKIHVYEKHANWTLTPLKSLDFNTLVDNISVDPETGDLWVGCHPNGMKIFFYDSENPPASEVLRIQNILTEEPKVTQVYAENGTVLQGSTVASVYKGKLLIGTVFHKALYCEL test_MD_idx006584 test +menadione COc1ccccc1O MFVSPKIALFGVASVLSAAHVLSAVAQEARTVSNPPTYILEPITKSRAKLETFAQNRATFPGEVLLDMNVTYLDRQVYNPATARYDRVRLRGYQDARQARPSGADTPLVGPTIDVRPGETVRITLNNMLPQDSTCGIGGGSANTPHCFNGTNLHSHGLWVNPSGNGDNVLVSIRPGVEFQYEYNIPADHPAGTFWYHPHLHGSTALQVSSGMSGALIIRGDRMPTPTETGDLDRLLKQPDGSDIPERVLVLQQIQYACTDSDGGITYDCKPGQVGGIESYDQFGPGSWPASGRFTSINGQVLGQLAPAVAGSIERWRMIHAGVRDTINFEIRRKTGTAALRTLTAADTHRWIDQNCGKDAIPYGVVAQDGLTMAQVQMRQQAVLQPGYRVDALVVLPQAGDYCLVDAAAPAAASVNQIAPSRRLLGIVTAVEGNAVNGEIGTYLQDWLISAAERTMAQDVAGKVIDDLKGEMRLSSFIPHPDIAPGEVTGEQQLVFNIDVKQPGGTFFEIDGKPYDTSRIDRTLPLGGVDEWTLRSDFVSHPFHIHVNPFQIIKIVDAAGNDVSALGANDDGDPQYAGLKNVWKDTLWIKNPGTDPSTSYTITVRTRYQRYIGEFVLHCHILDHEDQGMMQNVRITLPDGHGGTVTGHH test_WT_idx001024 test +nadh N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(O)n1 MKEFYLTVEQIGDSIFERYIDSNGRERTREVEYKPSLFAHCPESQATKYFDIYGKPCTRKLFANMRDASQWIKRMEDIGLEALGMDDFKLAYLSDTYNYEIKYDHTKIRVANFDIEVTSPDGFPEPSQAKHPIDAITHYDSIDDRFYVFDLLNSPYGNVEEWSIEIAAKLQEQGGDEVPSEIIDKIIYMPFDNEKELLMEYLNFWQQKTPVILTGWNVESFDIPYVYNRIKNIFGESTAKRLSPHRKTRVKVIENMYGSREIITLFGISVLDYIDLYKKFSFTNQPSYSLDYISEFELNVGKLKYDGPISKLRESNHQRYISYNIIDVYRVLQIDAKRQFINLSLDMGYYAKIQIQSVFSPIKTWDAIIFNSLKEQNKVIPQGRSHPVQPYPGAFVKEPIPNRYKYVMSFDLTSLYPSIIRQVNISPETIAGTFKVAPLHDYINAVAERPSDVYSCSPNGMMYYKDRDGVVPTEITKVFNQRKEHKGYMLAAQRNGEIIKEALHNPNLSVDEPLDVDYRFDFSDEIKEKIKKLSAKSLNEMLFRAQRTEVAGMTAQINRKLLINSLYGALGNVWFRYYDLRNATAIATFGQMALQWIERKVNEYLNEVCGTEGEAFVLYGDTDSIYVSADKIIDKVGESKFRDTNHWVDFLDKFARERMEPAIDRGFREMCEYMNNKQHLMFMDREAIAGPPLGSKGIGGFWTGKKRYALNVWDMEGTRYAEPKLKIMGLETQKSSTPKAVQKALKECIRRMLQEGEESLQEYFKEFEKEFRQLNYISIASVSSANNIAKYDVGGFPGPKCPFHIRGILTYNRAIKGNIDAPQVVEGEKVYVLPLREGNPFGDKCIAWPSGTEITDLIKDDVLHWMDYTVLLEKTFIKPLEGFTSAAKLDYEKKASLFDMFDF test_MD_idx001641 test +pyruvate N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MPKLQEMMTIVSQREVASNIFEMVLKGELVEEMDLPGQFLHLAVPNASMLLRRPISISSWDKVAKTCTILYRIGDETSGTYEISKLQSGAKIDVMGPLGNGFPVDEVVSTDKILIVGGGIGVPPLYELAKQLEEKNCQMTILLGFASEKVKILEKEFAELKNVSLKIATDDGSYGTKGHVGMLMEEIDFEVDALYTCGAPAMLKAVAKKYEQLERLYISMESRMACGIGACYACVEHDKEDENHALKVCEDGPVFLGKQLLL test_WT_idx001627 test +pregnanediol N[C@H](CCC(=O)O)C(=O)O MDTARIAVVGAGVVGLSTAVCISKLVPRCSVTIISDKFTPDTTSDVAAGMLIPHTYPDTPIHTQKQWFRETFNHLFAIANSAEAGDAGVHLVSGWQIFQSTPTEEVPFWADVVLGFRKMTEAELKKFPQYVFGQAFTTLKCECPAYLPWLEKRIKGSGGWTLTRRIEDLWELHPSFDIVVNCSGLGSRQLAGDSKIFPVRGQVLQVQAPWVEHFIRDGSGLTYIYPGTSHVTLGGTRQKGDWNLSPDAENSREILSRCCALEPSLHGACNIREKVGLRPYRPGVRLQTELLARDGQRLPVVHHYGHGSGGISVHWGTALEAARLVSECVHALRTPIPKSNL test_WT_idx001778 test +3-(4-hydroxyphenyl)lactate O=C[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O MQKHWWHKATVYQIYPKSFMDTNGDGIGDLKGITSKLDYLQKLGVMAIWLSPVYDSPMDDNGYDIANYEAITDIFGNMADMDNLLTQAKMRGIKIIMDLVVNHTSDEHAWFIEAREHPDSSERDYYIWCDQPNDLESIFGGSAWQYDDKSDQYYLHFFSKKQPDLNWENANLRQKIYDMMNFWIDKGIGGFRMDVIDMIGKIPAQHIVSNGPKLHAYLKEMNAASFGQHDLLTVGETAGATPEIAKQYSNPVNHELSMVFQFEHIGLQHKPEAPKWDYVKELNVPALKTIFNKWQTELELGQGWNSLFWNNHDLPRVLSIWGNTGKYREKSAKALAILLHLMRGTPYIYQGEEIGMTNYPFKDLNELDDIESLNYAKEAFTNGKSMETIMDSIRMIGRDNARTPMQWDASQNAGFSTADKTWLPVNPNYKDINVQAALKNSNSIFYTYQQLIQLRKENDWLVDADFELLPTADKVFAYLRKVREERYLIVVNVSDQEEVLEIDVDKQETLISNTNESAALANHKLQPWDAFCIKIN test_MD_idx001834 test +nad+ O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1 MMKLMFASDIHGSLPATERVLELFAQSGAQWLVILGDVLNHGPRNALPEGYAPAKVAERLNEVAHKVIAVRGNCDSEVDQMLLHFPITAPWQQVLLEKQRLFLTHGHLFGPENLPALNQNDVLVYGHTHLPVAEQRGEIFHFNPGSVSIPKGGNPASYGMLDNDVLSVIALNDQSIIAQVAINP test_WT_idx010885 test +nitrocefin CC[C@H](C)C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MATAVRLLGRRVSSWRLRPLPSPLAVPQRAHSMLPVDDDINGLNEEQKQLRHTISKFVQENLAPKAQEIDQSNDFKNLREFWKQLGSLGVLGITAPVQYGGSGLGYLEHVLVMEEISRASAAVGLSYGAHSNLCINQIVRNGNEAQKEKYLPKLISGEFIGALAMSEPNAGSDVVSMRLKAEKKGDHYVLNGNKFWITNGPDADVLVVYAKTDLTAVPASRGITAFIVEKDMPGFSTSKKLDKLGMRGSNTCELVFEDCKVPAANILSQESKGVYVLMSGLDLERLVLAGGPLGIMQAVLDHTIPYLHVREAFGQKIGQFQLMQGKMADMYTRLMACRQYVYNVARACDEGHITAKDCAGVILYTAECATQVALDGIQCLGGNGYINDFPMGRFLRDAKLYEIGGGTSEVRRLVIGRAFNADFR test_WT_idx007453 test +l-glutamate CC(=O)c1c(O)cc(O)c(C(C)=O)c1O MEARNMTPFTYFSLPMQKLFLRNQAAVRNKPYAKYFRSEMRVPLSAVRKIQQGPMALEDTLTPSIEDINRLLEPDFVSEESGYALLPGPMAYVQSRKFFPGCTAQMFKWWFIWHPAESERYTLWFPYAHVSNPCVHHQRLRDESLSFEERLYGNTFCASEYVGDRLMHLHIDFQQPASLGLNTDLYREAKIDGSVSALMSLADHPEVPVSLMVHLFKEVPDGMYLTSRYWVGAHPSMARFPGAEKAASLLKENGFGEAELETLAYEFAVHDMCEFNHLASFLPDLYREFGTPAA test_WT_idx012503 test +nad+ O=C([O-])C1=C(C[n+]2ccccc2)CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGDCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGCMLKDNQATSIGDISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP test_MD_idx001887 test +benzyl alcohol COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O MGALDRRGFNRRVLLGGAAVATSLSLAPEARSDAGPAQAAPGGEVRRIKLYAERLADGQMGYGLEKGRATIPGPLIELNEGDTLHIEFENTMDVRASLHVHGLDYEVSSDGTTLNKSDVEPGGTRTYTWRTHAPGRRSDGTWRAGSAGYWHYHDHVVGTEHGTGGIRKGLYGPVIVRRKGDVLPDATHTIVFNDALINNRPAHSGPNFEATVGDRVEFVMITHGEYYHTFHMHGHRWADNRTGMLTGPDDPSQVVDNKIVGPADSFGFQVIAGEGVGAGAWMYHCHNQSHSDGGLVGLFLVKKTDGTIPGYEPHEHSGQRAEHHH test_MD_idx000436 test +nad+ CCCCCCCC1CCC(=O)O1 MRIPLVGKDSIESKDIGFTLIHEHLRVFSEAVRQQWPHLYNEDEEFRNAVNEVKRAMQFGVKTIVDPTVMGLGRDIRFMEKVVKATGINLVAGTGIYIYIDLPFYFLNRSIDEIADLFIHDIKEGIQGTLNKAGFVKIAADEPGITKDVEKVIRAAAIANKETKVPIITHSNAHNNTGLEQQRILTEEGVDPGKILIGHLGDTDNIDYIKKIADKGSFIGLDRYGLDLFLPVDKRNETTLRLIKDGYSDKIMISHDYCCTIDWGTAKPEYKPKLAPRWSITLIFEDTIPFLKRNGVNEEVIATIFKENPKKFFS test_WT_idx010481 test +1-acenaphthenol O=P([O-])([O-])OP(=O)([O-])OP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Na+].[Na+] MTAVVNEFLKRGVRALAARQDSVLVMGNEGGDMDTVIGSIFLAMYLEKRDVFGVGSYVPVLNFEKDDLPLRQDVVKLLSRHNVSTDSIYSVKQSGNGVDFLDLHQMKLPIVLYDHNKLSPEQVYLGERIVGVVDHHEDEQLYVDQTKCLRRICKTGSACTLVAELFNEAGLEVPCPELLLAPIVVDTVNFEPSQKRVTERDILASRLLVGRDDCGDYLTGMFKELMAWKNDIHCLTVPQHLRRDYKNFEFPFISAENKILRVGISSISCRSDELLSVHGVSSVSSNCIEFIKQRSIDMLLLTFAGERTPGSYCRQLGVVAKDEGLAALQAYCKKSPSGLDFTLLEDVTVNEWAFSIYELSDPSVSRKKLVPSLTSFLSVWNNL test_WT_idx012321 test +cellotetraose CC(C)(O)C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MDQTPIRVLLAKVGLDGHDRGVKVVARALRDAGMDVIYSGLHRTPEEVVNTAIQEDVDVLGVSLLSGVQLTVFPKIFKLLDERGAGDLIVIAGGVMPDEDAAAIRKLGVREVLLQDTPPQAIIDSIRSLVAARGAR test_WT_idx013734 test +nadp+ N=C(NCCC[C@H](N)C(=O)O)N[C@@H](CC(=O)O)C(=O)O MASEGDKLWGGRFSGSTDPIMQMLSTSISTEQRLSEVDIQASIAYAKALEKAGILTKTELEKILSGLEKISEELSKGVIVVTQSDEDIQTANERRLKELIGDIAGKLHTGRSRNEQVVTDLKLFMKNSLSIISTHLLQLIKTLVERAAIEIDVILPGYTHLQKAQPIRWSQFLLSHAVALTRDSERLGEVKKRINVLPLGSGALAGNPLDIDREMLRSELEFASISLNSMDAISERDFVVEFLSVATLLLIHLSKMAEDLIIYSTSEFGFLTLSDAFSTGSSLMPQKKNPDSLELIRSKAGRVFGRLASILMVLKGLPSTYNKDLQEDKEAVIDVVDTLTAVLQVATGVISTLQISKENMEKALTPEMLATDLALYLVRKGMPFRQAHTASGKAVHLAETKGIAINNLTLEDLKSISPLFSSDVSQVFNFVNSVEQYTALGGTAKSSVTTQIEQLRELMKKQKEQA test_MD_idx002225 test +(s)-n-methylcoclaurine CC(C)=CCC/C(C)=C/COP(=O)(O)OP(=O)(O)O MEPLLFSIQTLVHQVKQEIFSSTFDLYSFVSPSAYDTAWLAMIPHPKQNSCPKFKGCLDWILDNQKEAGYWGECDHDGLPTIDSLPATLACMVALKTWGVSEKHINKGLAFIHANSTTLLKEKYDHLPRWFVIVFPAMVEVAQAAGLKVLFSNGLEEVVLNISLEREKILEREEFVDKYHYPPLASYLEALPPSYTIDRKDITMNLSGDGSCFQSPSATARAFLATGNQKCMAYLESLVQKRPGGVPTMYPMDGELVSLCLVNQIQRLGLAEHFTEEIEENLKLIYENYKNQESREMKDSYLVPTKIYKDSLAFRLLRMHGYNVTPRRFCWFLYQEDIRVHIEKNYECFTSALYNVYRATDLMFSGEYELEEARVFSRKLLEKSMKLKSLNDNLVNFPSFRSVIDHELSVPWIARLEHLDHRMWIEENKVDTLWIGKASFYRLRALNDKLMTLAVESYKFRQSFYRNELEELKRWSKDWGLTDLGFGRKKTTYCYYAIAASSSLPHNSMVRLIVAKSAILVTIADDFFDMEGSLEDLQSLTQAVQRWDGNSLSGHGKIIFCALDNLVSDIAKPHLHLEGSHVAENVKNMWSETIASWLTETTWSHTGYVPSLDEYLQTGKISVASQLMTVPALCFLSPNVHPICKLEANHYQIITKLLMVSTRLLNDTQTYEKELKDGKRNFVILHSKGSPQTGIEKSVAFVKEILDQIEKEFLEHTLMDGHNDLPKPCKHLHLSILRAFHMFYNSGDLFDSDTGLLHDINKAFYVPL test_WT_idx013147 test +p-tosyl-l-arginine methyl ester O=c1nc(O)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O MEKRKIILDCDPGHDDAIAIMMAAKHPAIDLLGITIVAGNQTLDKTLINGLNVCQKLEINVPVYAGMPQPIMRQQIVADNIHGETGLDGPVFEPLTRQAESTHAVKYIIDTLMASDGDITLVPVGPLSNIAVAMRMQPAILPKIREIVLMGGAYGTGNFTPSAEFNIFADPEAARVVFTSGVPLVMMGLDLTNQTVCTPDVIARMERAGGPAGELFSDIMNFFLKTQFENYGLAGGPVHDATCIGYLINPDGIKTQEMYVEVDVNSGPCYGRTVCDELGVLGKPANTKVGITIDTDWFWGLVEECVRGYIKTH test_MD_idx007165 test +oxaloacetate CCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MLAFAARTVVKPLGLLKPSSLMKVSGRFKAHQDALPRLPVPPLQQSLDYYLKALQPIVSEEEWAHTKQLVDEFQTSGGVGERLQKGLERRAKKMENWLSEWWLKTAYLQFRQPVVIYSSPGVILPKQDFVDLQGQLRFAAKLIEGVLDFKSMIDNETLPVEFLGGQPLCMNQYYQILSSCRVPGPKQDSVVNFLKSKRPPTHITVVHNYQFFELDVYHSDGTPLTSDQIFVQLEKIWNSSLQSNKEPVGILTSNHRNTWAKAYNNLIKDKVNRESVNSIQKSIFTVCLDKQVPRVSDDVYRNHVAGQMLHGGGSKFNSGNRWFDKTLQFIVAEDGSCGMVYEHAAAEGPPIVALVDHVMEYTKKPELVRSPMVPLPMPKKLRFNITPEIKNDIEKAKQNLSIMIQDLDIMMLTFHHFGKDFPKSEKLSPDAFIQVALQLAYYRIYGQACATYESASLRMFHLGRTDTIRSASIDSLAFVKGMGDSTVPEQQKVELLRKAVQAHRAYTDRAIRGEAFDRHLLGLKLQAIEDLVSMPDIFMDTSYAIAMHFNLSTAQVPAKTDCVGFFGPVVPDGYGICYNPMEAHINFSVSAYNSCAETNAARMAHYLEKALLDMRTLLQNHPRAKL test_MD_idx005128 test +d-galactose Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MQSQDSCYGVAFRSIITNDEALFKKTIHFYHTLGFATVKDFNKFKHGENSLLSSGTSQDSLREVWLESFKLSEVDASGFRIPQQEATNKAQSQGALLKIRLVMSAPIDETFDTNETATITYFSTDLNKIVEKFPKQAEKLSDTLVFLKDPMGNNITFSGLANATDSAPTSKDAFLEATSEDEIISRASSDASDLLRQTLGSSQKKKKIAVMTSGGDSPGMNAAVRAVVRTGIHFGCDVFAVYEGYEGLLRGGKYLKKMAWEDVRGWLSEGGTLIGTARSMEFRKREGRRQAAGNLISQGIDALVVCGGDGSLTGADLFRHEWPSLVDELVAEGRFTKEEVAPYKNLSIVGLVGSIDNDMSGTDSTIGAYSALERICEMVDYIDATAKSHSRAFVVEVMGRHCGWLALMAGIATGADYIFIPERAVPHGKWQDELKEVCQRHRSKGRRNNTIIVAEGALDDQLNPVTANDVKDALIELGLDTKVTILGHVQRGGTAVAHDRWLATLQGVDAVKAVLEFTPETPSPLIGILENKIIRMPLVESVKLTKSVATAIENKDFDKAISLRDTEFIELYENFLSTTVKDDGSELLPVSDRLNIGIVHVGAPSAALNAATRAATLYCLSHGHKPYAIMNGFSGLIQTGEVKELSWIDVENWHNLGGSEIGTNRSVASEDLGTIAYYFQKNKLDGLIILGGFEGFRSLKQLRDGRTQHPIFNIPMCLIPATVSNNVPGTEYSLGVDTCLNALVNYTDDIKQSASATRRRVFVCEVQGGHSGYIASFTGLITGAVSVYTPEKKIDLASIREDITLLKENFRHDKGENRNGKLLVRNEQASSVYSTQLLADIISEASKGKFGVRTAIPGHVQQGGVPSSKDRVTASRFAVKCIKFIEQWNKKNEASPNTDAKVLRFKFDTHGEKVPTVEHEDDSAAVICVNGSHVSFKPIANLWENETNVELRKGFEVHWAEYNKIGDILSGRLKLRAEVAALAAENK test_WT_idx002575 test +phosphate CC(=O)C(=O)[O-] MTKVETRLEILDVTLRDGEQTRGVSFSTSEKLNIAKFLLQKLNVDRVEIASARVSKGELETVQKIMEWAATEQLTERIEIVGFVDGNKTVDWIKDSGAKVLNLLTKGSLHHLEKQLGKTPKEFFTDVSFVIEYAIKSGLKINVYLEDWSNGFRNSPDYVKSLVEHLSKEHIERIFLPDTLGVLSPEETFQGVDSLIQKYPDIHFEFHGHNDYDLSVANSLQAIRAGVKGLHASINGLGERAGNTPLEALVTTIHDKSNSKTNINEIAITEASRLVEVFSGKRISANRPIVGEDVFTQTAGVHADGDKKGNLYANPILPERFGRKRSYALGKLAGKASISENVKQLGMVLSEVVLQKVLERVIELGDQNKLVTPEDLPFIIADVSGRTGEKVLTIKSCNIHSGIGIRPHAQIELEYQGKIHKEISEGDGGYDAFMNALTKITNRLGISIPKLIDYEVRIPPGGKTDALVETRITWNKSLDLEEDQTFKTMGVHPDQTVAAVHATEKMLNQILQPWQI test_MD_idx005218 test +atp Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C MRLGDAAELCYNLTSSYLQIAAESDSIIAQTQRAINTTKSILINETFPKWSPLNGEISFSYNGGKDCQVLLLLYLSCLWEYYIVKLSQSQFDGKFHRFPLTKLPTVFIDHDDTFKTLENFIEETSLRYSLSLYESDRDKCETMAEAFETFLQVFPETKAIVIGIRHTDPFGEHLKPIQKTDANWPDFYRLQPLLHWNLANIWSFLLYSNEPICELYRYGFTSLGNVEETLPNPHLRKDKNSTPLKLNFEWEIENRYKHNEVTKAEPIPIADEDLVKIENLHEDYYPGWYLVDDKLEAAGAIKKK test_MD_idx006432 test +nad+ N[C@@H](CO)C(=O)O MKQIAFIGLGHMGAPMATNLLKAGYLLNVFDLVQSAVDGLVAAGASAARSARDAVQGADVVISMLPASQHVEGLYLDDDGLLAHIAPGTLVLECSTIAPTSARKIHAAARERGLAMLDAPVAGGTAGAAAGTLTFMVGGDAEALEKARPLFEAMGRNIFHAGPDGAGQVAKVCNNQLLAVLMIGTAEAMALGVANGLEAKVLAEIMRRSSGGNWALEVYNPWPGVMENAPASRDYSGGFMAQLMAKDLGLAQEAAQASASSTPMGSLALSLYRLLLKQGYAERDFSVVQKLFDPTQGQ test_MD_idx000202 test +pyruvate Nc1ccccc1C(=O)[O-] MNINEILKKLINKSDLEINEAEELAKAIIRGEVPEELVSAILVALRDKGESKNEIVGFARAMRELAIKIDVPNAIDTAGTGGGGLGTVNVSTASAILLSLVNPVAKHGSRAVSGKSGSADVLEALGYNIIVPPERAKELVNKTNFVFLSAQYYHPAMKNVANVRKTLGIRTIFNILGPLTNPANAKYQLMGVFSKDHLDLLSKSAYELDFNKIILVYGEPGIDEVSPIGNTFMKIVSKRGIEEVKLNVTDFGISPIPIEKLIVNSAEDSAIKIVRAFLGKDEHVAEFIKINTAVALFALDRVGDFREGYEYADHLIEKSLDKLNEIISMNGDVTKLKTIVVKSSG test_MD_idx005485 test +3-phospho-d-glycerate COc1cccc(CO)c1 MKSFYNLALCLGALFNAATAIPPEQQGQQPGKFAAAPPVGSNPIDRKGWTVKCSSQASNYPCGRAIDGDKNTFWQTPYGTTNTPPPHTITIDMKQTQYVSGLQITPRQDGNTRNWIGRHEVYLSSDGTNWGKPVAFGTYWGDKYPWITNFEIQPARYLRFVALSNVNPDYPWIAIADFVVYNALKYSPPAKGLGKWGPTLDFPVIPVAGAVEPVSGKVVIWSAYRYDAFQGTTPRGGFTLTSIWDPKTNVISNRNVSNNHHDMFCPGISMDGEGQIVVTGGNDAKKTTILMPDGNWVPGPDMQIARGYQSSATCSDGRVFTIGGSWSGPRGGKNGEIYDPKAKTWTSLPKCLVGPMLTKDKEGVYKADNHAWLFGWKKNSVFQAGPSTAMNWYYTTRGTQGDTKAAGTRRKNGRIDPDSMNGNVAMFDALNGKILTFGGATSYQQAPATANAHVLTIDEPGAIAQTALVGNNGAGIHARVFATSVILPDGNVFITGGQSYSDPFTDTNAQLEPEMFISSSNTFTKQQTNTIPRTYHSMSLLLPDATVFNGGGGLCGGCKTNHFDAQIFTPQYLLDGNGNLATRPKITAVSATTAKVGSTITVTANSAIKSASLIRYGTATHVVNTDQRRIPLALTGAGTNKYSFKIPNDSGIALPGYWMLFVLNNAGVPSVASTIKVTI test_WT_idx006131 test +l-tyrosine N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MADEVTLLDFWASPFGIRVRIALAEKGVKYEYSEQNLRNKSALLLQMNPVYKKIPTLIHNGRSVCESLIIVQYIDDAWKGNAPFLPSDPYQRAQTRFWADFIDKKVFDITKKIWTAKGEELEGAKKDFIECLKLLEGELGEKPYFGGENLGYVDVAFVPFYCWFYAYETCGNFSIEAECPKIIAWAKRCMKKESVSRSLEDPKKVYEFVLELRKRLGVD test_WT_idx009160 test +1,2-dichloro-4-nitrobenzene O=Cc1cccnc1 MDPKHQRAALNDGHSIPVLGLGTYAPDAVPKSEAGEATKIAIDVGYRHIDSSHAYQNEEEVGLAIRSKITDGTVKREDIFYTSKLWCTFFRPELVRTGLEQSLKKLQLDYVDLYLMHYPAAMKPGKELYPKDEQGKIMHDTVDICATWEAMEKCKDAGLAKSIGVSNFNHRQLEMILSKPGLKYKPVCNQVECHLYLNQSKLLDFCKSKDIVLVAYGALGSSRDPKWVDQSYPVLLEDPVICALAKKHKRSPALIALRYQLQRGVVVLAKSFIEKEIKENIQVFEFQLSSEDMKALDGLNKNLRYYPADL test_WT_idx005301 test +1,4-benzoquinone CC(O)=N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(O)(C(=O)O)C[C@@H]1O MKNLKGIFSALLVSFNADGSINEKGLRQIVRYNIDKMKVDGLYVGGSTGENFMLSTEEKKEIFRIAKDEAKDEIALIAQVGSVNLQEAIELGKYATELGYDSLSAVTPFYYKFSFPEIKHYYDSIIEATGNYMIVYSIPFLTGVNIGVEQFGELYKNPKVLGVKFTAGDFYLLERLKKAYPNHLIWAGFDEMMLPAASLGVDGAIGSTFNVNGVRARQIFELTQAGKLKEALEIQHVTNDLIEGILANGLYLTIKELLKLDGVEAGYCREPMTKELSPEKVAFAKELKAKYLS test_WT_idx012859 test +nadph [C-]#N MAGAPTVSLPELRSLLASGRARLFDVRSREEAAAGTIPGALNIPVSELESALQMEPAAFQALYSAEKPKLEDEHLVFFCQMGKRGLQATQLARSLGYTGARNYAGAYREWLEKES test_WT_idx010216 test +l-pipecolate NCC(=O)O MKRHYEAVVIGGGIIGSAIAYYLAKENKNTALFESGTMGGRTTSAAAGMLSAHRECEERDAFFDFAMHSQRLYKGLGEELYALSGVDIRQHNGGMFKLAFSEEDVLQLRQMDDLDSVSWYSKEEVLEKEPYASGDIFGASFIQDDVHVEPYFVCKAYVKAAKMLGAEIFEHTPVLHVERDGEALFIKTPSGDVWANHVVVASGVWSGMFFKQLGLNNAFLPVKGECLSVWNDDIPLTKTLYHDHCYIVPRKSGRLVVGATMKPGDWSETPDLGGLESVMKKAKTMLPAIQNMKVDRFWAGLRPGTKDGKPYIGRHPEDSRILFAAGHFRNGILLAPATGALISDLIMNKEVNQDWLHAFRIDRKEAVQI test_MD_idx004492 test +atp O=CC(=O)O MLLAQRRLISLGCRSKPIKTIYSSSKVLGLCTSAKMALKFKNAKRIEGLDSNVWVEFTKLAADPSVVNLGQGFPDISPPSYVKEELSKAAFIDNMNQYTRGFGHPALVKALSCLYGKIYQRQIDPNEEILVAVGAYGSLFNSIQGLVDPGDEVIIMVPFYDCYEPMVRMAGAVPVFIPLRSKPTDGMKWTSSDWTFDPRELESKFSSKTKAIILNTPHNPLGKVYTRQELQVIADLCVKHDTLCISDEVYEWLVYTGHTHVKIATLPGMWERTITIGSAGKTFSVTGWKLGWSIGPAHLIKHLQTVQQNSFYTCATPLQAALAEAFWIDIKRMDDPECYFNSLPKELEVKRDRMVRLLNSVGLKPIVPDGGYFIIADVSSLGADLSDMNSDEPYDYKFVKWMTKHKKLTAIPVSAFCDSKSKPHFEKLVRFCFIKKDSTLDAAEEIFRAWNSQKS test_WT_idx009472 test +syringaldazine Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MLIAIEGVDGAGKRTLVEKLSGAFRAAGRSVATLAFPRYGQSVAADIAAEALHGEHGDLASSVYAMATLFALDRAGAVHTIQGLCRGYDVVILDRYVASNAAYSAARLHENAAGKAAAWVQRIEFARLGLPKPDWQVLLAVSAELAGERSRGRAQRDPGRARDNYERDAELQQRTGAVYAELAAQGWGGRWLVVGADVDPGRLAATLAPPDVPS test_WT_idx002796 test +trans-2-hexenal CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CC(=O)O MATEEMKKLATVMAIGTANPPNCYYQADFPDFYFRVTNSDHLINLKQKFKRLCENSRIEKRYLHVTEEILKENPNIAAYEATSLNVRHKMQVKGVAELGKEAALKAIKEWGQPKSKITHLIVCCLAGVDMPGADYQLTKLLDLDPSVKRFMFYHLGCYAGGTVLRLAKDIAENNKGARVLIVCSEMTTTCFRGPSETHLDSMIGQAILGDGAAAVIVGADPDLTVERPIFELVSTAQTIVPESHGAIEGHLLESGLSFHLYKTVPTLISNNIKTCLSDAFTPLNISDWNSLFWIAHPGGPAILDQVTAKVGLEKEKLKVTRQVLKDYGNMSSATVFFIMDEMRKKSLENGQATTGEGLEWGVLFGFGPGITVETVVLRSVPVIS test_WT_idx008289 test +nitrocefin CC(C)CCN MNQKTILVLLILAVITIFALVCVLLVGRGGDGGEPSQLPHCPSVSPSAQPWTHPGQSQLFADLSREELTAVMRFLTQRLGPGLVDAAQARPSDNCVFSVELQLPPKAAALAHLDRGSPPPAREALAIVFFGRQPQPNVSELVVGPLPHPSYMRDVTVERHGGPLPYHRRPVLFQEYLDIDQMIFNRELPQASGLLHHCCFYKHRGRNLVTMTTAPRGLQSGDRATWFGLYYNISGAGFFLHHVGLELLVNHKALDPARWTIQKVFYQGRYYDSLAQLEAQFEAGLVNVVLIPDNGTGGSWSLKSPVPPGPAPPLQFYPQGPRFSVQGSRVASSLWTFSFGLGAFSGPRIFDVRFQGERLVYEISLQEALAIYGGNSPAAMTTRYVDGGFGMGKYTTPLTRGVDCPYLATYVDWHFLLESQAPKTIRDAFCVFEQNQGLPLRRHHSDLYSHYFGGLAETVLVVRSMSTLLNYDYVWDTVFHPSGAIEIRFYATGYISSAFLFGATGKYGNQVSEHTLGTVHTHSAHFKVDLDVAGLENWVWAEDMVFVPMAVPWSPEHQLQRLQVTRKLLEMEEQAAFLVGSATPRYLYLASNHSNKWGHPRGYRIQMLSFAGEPLPQNSSMARGFSWERYQLAVTQRKEEEPSSSSVFNQNDPWAPTVDFSDFINNETIAGKDLVAWVTAGFLHIPHAEDIPNTVTVGNGVGFFLRPYNFFDEDPSFYSADSIYFRGDQDAGACEVNPLACLPQAAACAPDLPAFSHGGFSHN test_WT_idx007611 test +ferricenium hexafluorophosphate CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C MSWWWAGAIGAAKKRLEEDDAQPKHSSVALIVGVTGIIGNSLAEILPLADTPGGPWKVYGVARRTRPAWHEDNPINYVQCDISDPDDSQAKLSPLTDVTHVFYVTWANRSTEQENCEANSKMFRNVLDAVIPNCPNLKHISLQTGRKHYMGPFESYGKIESHDPPYTEDLPRLKYMNFYYDLEDIMLEEVEKKEGLTWSVHRPGMIFGFSPYSMMNLVGTLCVYAAICKHEGKVLRFTGCKAAWDGYSDCSDADLIAEHHIWAAVDPYAKNEAFNVSNGDVFKWKHFWKVLAEQFGVGCGEYEEGVDLKLQDLMKGKEPVWEEIVRENGLTPTKLKDVGIWWFGDVILGNECFLDSMNKSKEHGFLGFRNSKNAFISWIDKAKAYKIVP test_MD_idx004182 test +2-hydroxymuconate CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS MSKDTSVLLEEKRVFIPHYTVVEEAHIKNWEAELEKGKDHENYWAEKAERFEWFRKWDRVLDESNRPFYRWFVNGKINMTYNAVDRWLDTDKRNQVAILYVNERGDERKLTYYELYREVNRTANALKSLGIKKGDAVALYLPMCPELVISMLACAKIGAVHSVTYSGLSVGALVERLNDARAKIIITADGTYRRGGVIKLKPIVDEAILQCPTIETTVVVKHTDIDIEMSDISGREMLFDKLIEGEGDRCDAEEMDAEDPLFILYTSGSTGKPKGVLHTTGGYMVGVASTLEMTFDIHNGDLWWCTADIGWITGHSYVVYGPLLLGTTTLLYEGAPDYPDPGVWWSIVEKYGVTKFYTAPTAIRHLMRFGDKHPKRYNLESLKILGTVGGPINPEAWMWYYRNIGREKCPIIDTWWQIETGMHLIAPLPVTPLKPGSVTKPLPGIEADVVDENGDPVPLGKGGFLVIRKPWPAMFRTLFNDEQRYIDVYWKQIPGGVYAAGDMARKDEDGYFWIQGRSDDVLNIAGHRIGTAEVESVFVAHPAVAEAAVIGKADPIKGEVIKAFLILKKGHKLNAALIEELKRHLRHELGPVAVVGEMVQVDSLPKTRSGKIMRRILRAKEEGEDLGDTSTLEE test_MD_idx009102 test +nadh CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O MNLEKINELTAQDMAGVNAAILEQLNSDVQLINQLGYYIVSGGGKRIRPMIAVLAARAVGYEGNAHVTIAALIEFIATATLLHDDVVDESDMRRGKATANAAFGNAASVLVGDFIYTRAFQMMTSLGSLKVLEVMSEAVNVIAEGEVLQLMNVNDPDITEENYMRVIYSKTARLFEAAAQCSGILAGCTPEEEKGLQDYGRYLGTAFQLIDDLLDYNADGEQLGKNVGDDLNEGKPTLPLLHAMHHGTPEQAQMIRTAIEQGNGRHLLEPVLEAMNACGSLEWTRQRAEEEADKAIAALQVLPDTPWREALIGLAHIAVQRDR test_MD_idx001269 test +nadp+ NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1N=CO MRYVGRTLGIGLNNGKPFAFYLLCSRSFPNRRAVVKGNGVYILNQTETENPYVSYPVVRLMEDYAVVTNGLHTDFIAQALEWERPRKALVHVLDALDYERDDYSTPRIAGIIQHGGRRGWLGFVGRDMLWMRELELEEGKAFLTATYNMEGFESIELAFSTPEELAEKVMELPFEHKVLAIGIVENEKGWELSFTPSL test_WT_idx012207 test +n(omega)-(l-arginino)succinate O=C(O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MTPFMTEDFLLDTEFARRLYHDYAKDQPIFDYHCHLPPQQIAEDYRFKNLYDIWLKGDHYKWRAMRTNGVAERLCTGDASDREKFDAWAATVPHTIGNPLYHWTHLELRRPFGITGKLLSPSTADEIWNECNELLAQDNFSARGIMQQMNVKMVGTTDDPIDSLEHHAEIAKDGSFTIKVLPSWRPDKAFNIEQATFNDYMAKLGEVSDTDIRRFADLQTALTKRLDHFAAHGCKVSDHALDVVMFAEANEAELDSILARRLAGETLSEHEVAQFKTAVLVFLGAEYARRGWVQQYHIGALMNNNLRQFKLLGPDVGFDSINDRPMAEELSKLLSKQNEENLLPKTILYCLNPRDNEVLGTMIGNFQGEGMPGKMQFGSGWWFNDQKDGMERQMTQLAQLGLLSRFVGMLTDSRSFLSYTRHEYFRRILCQMIGRWVEAGEAPADINLLGEMVKNICFNNARDYFAIELN test_MD_idx008766 test +adp CC(O)=N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O MATESPATRRVQVAEHPRLLKLKEMFNSKFGSIPKFYVRAPGRVNIIGEHIDYCGYSVLPMAVEQDVLIAVEPVKTYALQLANTNPLYPDFSTSANNIQIDKTKPLWHNYFLCGLKGIQEHFGLSNLTGMNCLVDGNIPPSSGLSSSSALVCCAGLVTLTVLGRNLSKVELAEICAKSERYIGTEGGGMDQSISFLAEEGTAKLIEFSPLRATDVKLPSGAVFVIANSCVEMNKAATSHFNIRVMECRLAAKLLAKYKSLQWDKVLRLEEVQAKLGISLEEMLLVTEDALHPEPYNPEEICRCLGISLEELRTQILSPNTQDVLIFKLYQRAKHVYSEAARVLQFKKICEEAPENMVQLLGELMNQSHMSCRDMYECSCPELDQLVDICRKFGAQGSRLTGAGWGGCTVSMVPADKLPSFLANVHKAYYQRSDGSLAPEKQSLCATKPGGGALVLLEA test_MD_idx005981 test +gtp N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1 MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAQIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV test_MD_idx006247 test +tobramycin O=C[C@H](O)COP(=O)(O)O MPARRPFIGGNFKCNGSLDFIKSHVAAIAAHKIPDSVDVVIAPSAVHLSTAIAANTSKQLRIAAQNVYLEGNGAWTGETSVEMLQDMGLKHVIVGHSERRRIMGETDEQSAKKAKRALEKGMTVIFCVGETLDERKANRTMEVNIAQLEALGKELGESKMLWKEVVIAYEPVWSIGTGVVATPEQAEEVHVGLRKWFAEKVCAEGAQHIRIIYGGSANGSNCEKLGQCPNIDGFLVGGASLKPEFMTMIDILTKTRT test_WT_idx013549 test +l-cysteine OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MNYQPTPEDRFTFGLWTVGWQGRDPFGDATRRALDPVESVRRLAELGAHGVTFHDDDLIPFGSSASEREEHVKRFRQALDDTGMKVPMATTNLFTHPVFKDGGFTANDRDVRRYALRKTIRNIDLAVELGAETYVAWGGREGAESGGAKDVRDALDRMKEAFDLLGEYVTSQGYDIRFAIEPKPNEPRGDILLPTVGHALAFIERLERPELYGVNPEVGHEQMAGLNFPHGIAQALWAGKLFHIDLNGQNGIKYDQDLRFGAGDLRAAFWLVDLLESAGYSGPRHFDFKPPRTEDFDGVWASAAGCMRNYLILKERAAAFRADPEVQEALRASRLDELARPTAADGLQALLDDRSAFEEFDVDAAAARGMAFERLDQLAMDHLLGARG test_MD_idx008827 test +tetrahydrobiopterin C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O MSCPIDKRRTLIAFLRRLRDLGQPPRSVTSKASASRAPKEVPLCPLMTDGETRNVTSLPGPTNWPLLGSLLEIFWKGGLKKQHDTLAEYHKKYGQIFRMKLGSFDSVHLGSPSLLEALYRTESAHPQRLEIKPWKAYRDHRNEAYGLMILEGQEWQRVRSAFQKKLMKPVEIMKLDKKINEVLADFLERMDELCDERGRIPDLYSELNKWSFESICLVLYEKRFGLLQKETEEEALTFITAIKTMMSTFGKMMVTPVELHKRLNTKVWQAHTLAWDTIFKSVKPCIDNRLQRYSQQPGADFLCDIYQQDHLSKKELYAAVTELQLAAVETTANSLMWILYNLSRNPQAQRRLLQEVQSVLPDNQTPRAEDLRNMPYLKACLKESMRLTPSVPFTTRTLDKPTVLGEYALPKGTVLMLNTQVLGSSEDNFEDSHKFRPERWLQKEKKINPFAHLPFGIGKRMCIGRRLAELQLHLALCWIIQKYDIVATDNEPVEMLHLGILVPSRELPIAFRPR test_MD_idx003765 test +1-deoxy-d-xylulose 5-phosphate [Mg+2] MPFPVTTQGSQQTQPPQKHYGITSPISLAAPKETDCLLTQKLVETLKPFGVFEEEEELQRRILILGKLNNLVKEWIREISESKNLPQSVIENVGGKIFTFGSYRLGVHTKGADIDALCVAPRHVDRSDFFTSFYDKLKLQEEVKDLRAVEEAFVPVIKLCFDGIEIDILFARLALQTIPEDLDLRDDSLLKNLDIRCIRSLNGCRVTDEILHLVPNIDNFRLTLRAIKLWAKRHNIYSNILGFLGGVSWAMLVARTCQLYPNAIASTLVHKFFLVFSKWEWPNPVLLKQPEECNLNLPVWDPRVNPSDRYHLMPIITPRYPQQNSTYNVSVSTRMVMVEEFKQGLAITDEILLSKAEWSKLFEAPNFFQKYKHYIVLLASAPTEKQRLEWVGLVESKIRILVGSLEKNEFITLAHVNPQSFPAPKENPDKEEFRTMWVIGLVFKKTENSENLSVDLTYDIQSFTDTVYRQAINSKMFEVDMKIAAMHVKRKQLHQLLPSHVLQKKKKHSTEGVKLTPLNDSSLDLSMDSDNSMSVPSPTSAMKTSPLNSSGSSQGRNSPAPAVTAASVTNIQATEVSLPQINSSESSGGTSSESIPQTATQPAISSPPKPTVSRVVSSTRLVNPPPRPSGNAAAKIPNPIVGVKRTSSPHKEESPKKTKTEEDETSEDANCLALSGHDKTETKEQLDTETSTTQSETIQTATSLLASQKTSSTDLSDIPALPANPIPVIKNSIKLRLNR test_MD_idx001577 test +naringenin CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O MKKLFVLCVCFFCSITAAGAALPDLKIEKLEEGVFVHTSFEEVNGWGVVTKHGLVVLVNTDAYLIDTPFTATDTEKLVNWFVERGYEIKGTISSHFHSDSTGGIEWLNSQSIPTYASELTNELLKKSGKVQAKYSFSEVSYWLVKNKIEVFYPGPGHTQDNLVVWLPESKILFGGCFIKPHGLGNLGDANLEAWPKSAKILMSKYGKAKLVVSSHSEKGDASLMKRTWEQALKGLKESKKTSSPSN test_WT_idx011857 test +methanol COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVALLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDPHK test_MD_idx000373 test +5-phospho-alpha-d-ribose 1-diphosphate O=C([O-])CCC(=O)[O-] MNKGENMNLEMWVQNISATFPWYAQLLRDKQADLSRLESLPLITEELLTQHYYHAENSFPGEHHSYLTSGTTSGKRKRIFYSDNDQRIYLQQRMDIIRDFCGEGHTRACADLGTGHAAATAGEIFQAMGCDVELIDFTRPIEQHIEVLNRFKPDIFFTMPMILDSLIATGKLDFQPKRIILLGDVASLNWQNKVADYFHIQPAQVLDLFGSIEIGSIAFYNHAQKRYQFDSYVRPEVVPVQSLYPGAKYGGDGGILLLTSFAREYFPAVRFVTNDLIEGFAQENVGGRTVYTYQRCLGRFAGEFKHGEKINLSDISDALANNLPYHKYDLADHEGGLVIRIAAKSIPTEVIEAIKHDLLARNPDIAQMISSGLVGDIRIQCVDAQEITGNVSKRRY test_WT_idx014100 test +hexanoyl-coa N[C@@H](CO)C(=O)O MQDTLLTLDTPAAVIDLDRMQRNIARMQQRMDAQGVRLRPHVKTSKSVPVAAAQRAAGASGITVSTLKEAEQFFAAGTTDILYAVSMAPHRLPQALQLRRRGCDLKLIVDSVAAAQAIAAFGREQGEAFEVWIEIDTDGHRSGVGADDTPLLLAIGRTLHDGGMRLGGVLTHAGSSYELDTPEALQALAERERAGCVQAAEALRAAGLPCPVVSVGSTPTALAASRLDGVTEVRAGVYVFFDLVMRNIGVCAAEDVALSVLATVIGHQADKGWAIVDAGWMAMSRDRGTARQKQDFGYGQVCDLQGRVMPGFVLTGANQEHGILARADGAAEADIATRFPLGTRLRILPNHACATGAQFPAYQALAADGSVQTWERLHGW test_WT_idx004217 test +3-hydroxypropanoic acid CC(=O)Oc1ccc2ccccc2c1 MNTRSLVLPELLPLLGEIPTVDLSAESLPAFRAGLEQTAGQSFLQAEDYPVTLERLNIPGTENAPPIRLLTVRPRKEATGPRRALLHLHGGGYFAGQPELTTTQLCQFAQELDCVVISPDYRLTPEHPFPAAIEDAYTTLCWITRNADTLGIDPARIGLTGESAGGGLAAGLALLTRDREGPALLFQNLIYPVLDDRTITGQPDASPVGGEFLWTRASNTFMWTALLNPVAPGSADVSPYAAPARATDLSDLPPVYLCVGALDLFLDEDLAYARRLIHQGISVELEIVPGACHIFDQTDTPVATRSIARRIDAMKRGFGL test_WT_idx010394 test +nadph C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O MAAACRSVKGLVAVITGGASGLGLATAERLVGQGASAVLLDLPNSGGEAQAKKLGNNCVFAPADVTSEKDVQTALALAKGKFGRVDVAVNCAGIAVASKTYNLKKGQTHTLEDFQRVLDVNLMGTFNVIRLVAGEMGQNEPDQGGQRGVIINTASVAAFEGQVGQAAYSASKGGIVGMTLPIARDLAPIGIRVMTIAPGLFGTPLLTSLPEKVCNFLASQVPFPSRLGDPAEYAHLVQAIIENPFLNGEVIRLDGAIRMQP test_WT_idx000860 test +l-arogenate Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)c(=O)nc1O MKVLVTGGAGFIGSNFVNYMVHKYPNYTFVNVDALTYAGNLENLKPVENAPNYTFVKADITDREKMEKLVADGVDVIVNFAAESHVDRSITEPDTFVKTNIMGTQILLDIARKCNINKYVQISTDEVYGTLGETGYFTEETPLAPNSPYSASKASADLLVRAYHETYGLPVNITRCSNNYGPYHFPEKLIPLMIINALHDKELPVYGDGLNIRDWLYVEDHCAAIDLVIHKGKDGEVYNVGGNNERTNIEIVKRILKELGKSENLIRFVKDRPGHDRRYAIDATKLKTELGWQPKYDFETGIVKTIQWYLDNRDWWERIISGDYQTYYEQQYKQRLEEVQR test_WT_idx004169 test +catechol O=C(OP(=O)(O)O)[C@H](O)COP(=O)(O)O MSLSSKLSVQDLDLKDKRVFIRVDFNVPLDGKKITSNQRIVAALPTIKYVLEHHPRYVVLASHLGRPNGERNEKYSLAPVAKELQSLLGKDVTFLNDCVGPEVEAAVKASAPGSVILLENLRYHIEEEGSRKVDGQKVKASKEDVQKFRHELSSLADVYINDAFGTAHRAHSSMVGFDLPQRAAGFLLEKELKYFGKALENPTRPFLAILGGAKVADKIQLIDNLLDKVDSIIIGGGMAFTFKKVLENTEIGDSIFDKAGAEIVPKLMEKAKAKGVEVVLPVDFIIADAFSADANTKTVTDKEGIPAGWQGLDNGPESRKLFAATVAKAKTIVWNGPPGVFEFEKFAAGTKALLDEVVKSSAAGNTVIIGGGDTATVAKKYGVTDKISHVSTGGGASLELLEGKELPGVAFLSEKK test_WT_idx002760 test +tetrahydrobiopterin CCN1CCN(C(O)=N[C@@H](C(O)=N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O MKLLLYPLLLFLVIPAFAQADFEHAISDLEAHNQAKIGVALVSENGNLIQGYRANERFAMCSTFKLPLAALVLSRIDAGEENPERKLHYDSAFLEEYAPAAKRYVATGYMTVTEAIQSALQLSDNAAANLLLKEVGGPPLLTKYFRSLGDKVSRLDRIEPTLNTNTPGDERDTTTPMSMAQTVSKLIFGDTLTYKSKGQLRRLLIGNQTGDKTIRAGLPDSWVTGDKTGSCANGGRNDVAFFITTAGKKYVLSVYTNAPELQGEERALLIASVAKLARQYVVH test_WT_idx003759 test +1-hexanol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSASIPDIKLSSGHLMPSIGFGCWKLANATAGEQVYQAIKAGYRLFDGAEDYGNEKEVGDGVKRAIDEGLVKREEIFLTSKLWNNYHDPKNVETALNKTLADLKVDYVDLFLIHFPIAFKFVPIEEKYPPGFYCGDGNNFVYEDVPILETWKALEKLVAAGKIKSIGVSNFPGALLLDLLRGATIKPAVLQVEHHPYLQQPKLIEFAQKAGVTITAYSSFGPQSFVEMNQGRALNTPTLFAHDTIKAIAAKYNKTPAEVLLRWAAQRGIAVIPESNLPERLVQNRSFNTFDLTKEDFEEIAKLDIGLRFNDPWDWDNIPIFV test_MD_idx000092 test +l-alanine C=C(C)CCOP(=O)(O)OP(=O)(O)O MPDIVNRKVEHVEIAAFENVDGLSSSTFLNDVILVHQGFPGISFSEINTKTKFFRKEISVPVMVTGMTGGRNELGRINKIIAEVAEKFGIPMGVGSQRVAIEKAEARESFAIVRKVAPTIPIIANLGMPQLVKGYGLKEFQDAIQMIEADAIAVHLNPAHEVFQPEGEPEYQIYALEKLRDISKELSVPIIVKESGNGISMETAKLLYSYGIKNFDTSGQGGTNWIAIEMIRDIRRGNWKAESAKNFLDWGVPTAASIMEVRYSVPDSFLVGSGGIRSGLDAAKAIALGADIAGMALPVLKSAIEGKESLEQFFRKIIFELKAAMMLTGSKDVDALKKTSIVILGKLKEWAEYRGINLSIYEKVRKRE test_MD_idx008880 test +5,10-methylenetetrahydrofolate OC1CCCc2ccccc21 MSYQSLKNKVVIVTGAGSGIGRAIAKKFALNDSIVVAVELLEDRLNQIVQELRGMGKEVLGVKADVSKKKDVEEFVRRTFETYSRIDVLCNNAGIMDGVTPVAEVSDELWERVLAVNLYSAFYSSRAVIPIMLKQGKGVIVNTASIAGIRGGFAGAPYTVAKHGLIGLTRSIAAHYGDQGIRAVAVLPGTVKTNIGLGSSKPSELGMRTLTKLMSLSSRLAEPEDIANVIVFLASDEASFVNGDAVVVDGGLTVL test_WT_idx004814 test +2-cyclohexen-1-one N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(O)n1 MSTAGDGERGTVGQEDSAAARPFRFSPEPTLEDIRRLHAEFAAERDWEQFHQPRNLLLALVGEVGELAELFQWKSDTEPGPQAWPPKERAALQEELSDVLIYLVALAARCHVDLPQAVISKMDTNRQRYPVHLSRGSACKYTDLPRGTISENQAVGAGDPASELRDQAST test_WT_idx012336 test +(9z,11e)-(13s)-13-hydroperoxyoctadeca-9,11-dienoate O=C(O)[C@H]1CCCN1 MFADHVFHVVDTHTEGEPTRIVLSGVNVKGEDIIEKREYFKEHYDWIRTALLHEPRGHSDQFGAVLVPSDIADFGVIYMDTSGYLDMCGHATMGVATVLVELGIIEKKEPYTTVKLETPAGLVEAKAKVKGGVVKEVTVVDVPSFYVGEFVIEYPGRGKIKVDVAFGGNFYVIADARDLGLRVRREYIKELIPTALKLIKVANEQIKVQHPRKGVQNRINLAMLTDEPEREDSDGKNVVIFGEGSVDRSPCGTGSASRVATLYSKGILKEGDIFVHESILGTQFRIKIVGTTKIGEYTAIIPEITGSAYITKISQDIISKNDPLWKGFLLR test_MD_idx008596 test +l-homocysteine O=S(=O)(O)CCO MTQVAEIKSPHEQRLEDNIAGKEDIYRESHKRVFKLLERFDGQKPAIDVERALYFTQSMAETVGQPLVLRWAKALMNVAKNITVMVQDDQLLLGRCGGHDGRYGILYPELDGDFLDIAVRDLPTRPQSPASISPEDAKIVVEQIAPFWKGRTYHEALNKALPAEVHKLTYDDPDGLISRFIVNETSSFRSSIQWVHDYEVVLKRGFNGLKQEMEEKLAALDPASPVDQVDKRPFIEATILVCDAIVLWAKRHADAARKAAEACADPVRKAELIRMAENAEHVPANPARDFYEAVQSQYFTQMFSRLEQKTGTTISNGRMDQYFYPFYKKDMEAGILTDEKTLEYLECMWVGMAEFIDMYISPAGGAFNEGYAHWEAVTIGGQTPDGRDATNDLTYLFLKSKREFPLHYPDLAARIHSRAPERYLWDVAETIKFGSGFPKLCNDEECIPLYVSKGATFEEALDYAVSGCIEIRMPNRDTYTSGGAYTNFASAVEMALYDGKMKKYGDVQLGIQTGDARKFKSWDEFWNAYVQQHMLLLRTTFIQQYIVIQTRAKHFAQPMGSVLHALCRKHCIDLHQPQIPEGLNFGYFEFMGLGTVIDSLAAIKKLVFEDKKLTMDQLIDALEANFEGYEDIQQLLRTAPCYGNDDEYADEIGRELDRMAVSFAAKYGKEMGINNDARYVPATSHVPFGKVVSATPNGRVAWFPLADGSSPSHGADHNGPTAILLSNHNTKNYGMRARAARLINVKFTPKCVEGDAGTEKLVQFIRTWCDLKLWHIQFNVINADTLKKAQKDPQKYRNLIVRIAGYSAYFVDLTPDLQNDLIARTGHDQM test_MD_idx008542 test +ng,ng-dimethyl-l-arginine O=C(O)C(=O)Cc1ccccc1 MAPVTIEKFVNQEERHLVSNRSATIPFGEYIFKRLLSIDTKSVFGVPGDFNLSLLEYLYSPSVESAGLRWVGTCNELNAAYAADGYSRYSNKIGCLITTYGVGELSALNGIAGSFAENVKVLHIVGVAKSIDSRSSNFSDRNLHHLVPQLHDSNFKGPNHKVYHDMVKDRVACSVAYLEDIETACDQVDNVIRDIYKYSKPGYIFVPADFADMSVTCDNLVNVPRISQQDCIVYPSENQLSDIINKITSWIYSSKTPAILGDVLTDRYGVSNFLNKLICKTGIWNFSTVMGKSVIDESNPTYMGQYNGKEGLKQVYEHFELCDLVLHFGVDINEINNGHYTFTYKPNAKIIQFHPNYIRLVDTRQGNEQMFKGINFAPILKELYKRIDVSKLSLQYDSNVTQYTNETMRLEDPTNGQSSIITQVHLQKTMPKFLNPGDVVVCETGSFQFSVRDFAFPSQLKYISQGFFLSIGMALPAALGVGIAMQDHSNAHINGGNVKEDYKPRLILFEGDGAAQMTIQELSTILKCNIPLEVIIWNNNGYTIERAIMGPTRSYNDVMSWKWTKLFEAFGDFDGKYTNSTLIQCPSKLALKLEELKNSNKRSGIELLEVKLGELDFPEQLKCWVEAAALKRNKK test_MD_idx007902 test +acetate CC(C)[C@H](C(=O)[O-])[C@@H](O)C(=O)[O-] MGFVVALIQGDGIGPEVVSKSKTILARLNEKFSLPIEYIEVEAGDTTKNKFGDALPKDSLRVIEKADMILKGPVGETAADVVVKLRLMYDLYANLRPAKSLPGLENKFGDVDILVVRENTEDLYKGLEHVISDGVTVGIKVITRAASTRIAQVALNQALRRKKKVVCVHKSNVMRITDGLFAESCRNVLKGKVEYSEMYVDAAAANLVRNPQAFDVIVTENTYGDILSDEAGQIAGSLGISPSANIGDRKSLFEPVHGAAFDIAGKNIANPTAFLLSVGMMLDRMQELSGDIRYNNAAKSLRDAIYSVYSEGKYLTPDVGGSSTTDEMISAIRSKIG test_WT_idx005951 test +atp O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO MPGGRTPSGHCKDIEMSSLAENSHHQLVAAVIGMGSMGLGMARSMKRDGLDVVGYDISAAAVDRFVSEGGRGAASPAAAARDADIVVSVVVNGAQTRDVLFGAGNVANTMKRGAVFISSATMDPAVVRDLAERCTALGLHYLDAPISGGAVKAANGELTIMASGTKTAFEAARPALDAMAGKVYELGDDAGTGAAFKMINQLLAGVHIAAACEAITFAAKQGLDLDKVYEVITASAGNSWMFENRVPHVLEGDYSPRSAIEIFVKDLGIVQDMARTERYPTPLAAAALQMYLAASGAGMGRDDDASLARLYAQLSGTVLPNT test_WT_idx005770 test +mn2+ Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O MKTVAGKRLLYVMAADAEYGRHLAKLFTPLMIGVGPVEAAVNLASALAHLKLAGDMPDLVISLGSAGSAKLPQAEVYQVSSVSYRDMDASPIGFEKGVTPFLDLPETVELPFRVAGIDTASLSTGGNIVSGKAYERIEADMVDMETYACLRACQAVGVPLLGLRGISDGASELKHVGDFTQHLHVIDEKLAGAVARVERAVADGLLSPS test_MD_idx007132 test +2,6-dimethoxyphenol [Ca+2] MAKLIALTLLGMGLALFRNHQSSYQTRLNALREVQPVELPNCNLVKGIETGSEDLEILPNGLAFISSGLKYPGIKSFNPNSPGKILLMDLNEEDPTVLELGITGSKFDVSSFNPHGISTFTDEDNAMYLLVVNHPDAKSTVELFKFQEEEKSLLHLKTIRHKLLPNLNDIVAVGPEHFYGTNDHYFLDPYLQSWEMYLGLAWSYVVYYSPSEVRVVAEGFDFANGINISPDGKYVYIAELLAHKIHVYEKHANWTLTPLKSLDFNTLVDNISVDPETGDLWVGCHPNGMKIFFYDSENPPASEVLRIQNILTEEPKVTQVYAENGTVLQGSTVASVYKGKLLIGTVFHKALYCEL test_WT_idx002971 test +3-hydroxysalicylate CSCC[C@H](N)C(=O)N1CCC[C@H]1C(O)=N[C@@H](C)C(=O)O MSKMDQLRPVLGRAGVDALWVSAPANVRWLSGFTSAEDGKVLVSPDGATLYTDARYTVQAQEESSLPQYIARPPATYEHAADTVRGLRVGFEAESLTVAELEDLRQAWPNSTLVALRGTLGGLRAVKTPEEIGAIRAAQDLADRVYTEVRPMIRAGVRELDVAVEIETRLRRAGGESAFELIVASGPNGAKPHGHASKRVIEDGDLVTIDMGARLGGYNSDMTRTVAVGTPSAEMKRVYDAVLEAEEAAIAAIRPGVRAADLDKLARDLLTRHGLGEAFAHSLGHGVGLEVHEGPGLRGTSQDVLEAGMVITIEPGAYLPGVGGVRIEDLILVTEDGYEVLSHSAKESV test_WT_idx011479 test +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPGRKEIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNSHSYCFEILERR test_MD_idx000853 test +mn2+ C/C(=C\C(=O)O)C(=O)O MKIVDVLCTPGLTGFYFDDQRAIKKGAGHDGFTYTGSTVTEGFTQVRQKGESISVLLVLEDGQVAHGDCAAVQYSGAGGRDPLFLAKDFIPVIEKEIAPKLIGREITNFKPMAEEFDKMTVNGNRLHTAIRYGITQAILDAVAKTRKVTMAEVIRDEYNPGAEINAVPVFAQSGDDRYDNVDKMIIKEADVLPHALINNVEEKLGLKGEKLLEYVKWLRDRIIKLRVREDYAPIFHIDVYGTIGAAFDVDIKAMADYIQTLAEAAKPFHLRIEGPMDVEDRQKQMEAMRDLRAELDGRGVDAELVADEWCNTVEDVKFFTDNKAGHMVQIKTPDLGGVNNIADAIMYCKANGMGAYCGGTCNETNRSAEVTTNIGMACGARQVAAKPGMGVDEGMMIVKNEMNRVLALVGRRK test_MD_idx008411 test +4-nitrotoluene O=C=O MAPLCPSPWLPLLIPAPAPGLTVQLLLSLLLLVPVHPQRLPRMQEDSPLGGGSSGEDDPLGEEDLPSEEDSPREEDPPGEEDLPGEEDLPGEEDLPEVKPKSEEEGSLKLEDLPTVEAPGDPQEPQNNAHRDKEGDDQSHWRYGGDPPWPRVSPACAGRFQSPVDIRPQLAAFCPALRPLELLGFQLPPLPELRLRNNGHSVQLTLPPGLEMALGPGREYRALQLHLHWGAAGRPGSEHTVEGHRFPAEIHVVHLSTAFARVDEALGRPGGLAVLAAFLEEGPEENSAYEQLLSRLEEIAEEGSETQVPGLDISALLPSDFSRYFQYEGSLTTPPCAQGVIWTVFNQTVMLSAKQLHTLSDTLWGPGDSRLQLNFRATQPLNGRVIEASFPAGVDSSPRAAEPVQLNSCLAAGDILALVFGLLFAVTSVAFLVQMRRQHRRGTKGGVSYRPAEVAETGA test_WT_idx012897 test +acetyl-coa N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKRLLVTGAAGQLGRVMRERLAPMAEILRLADLSPLDPAGPNEECVQCDLADANAVNAMVAGCDGIVHLGGISVEKPFEQILQGNIIGLYNLYEAARAHGQPRIVFASSNHTIGYYPQTERLGPDVPARPDGLYGVSKCFGENLARMYFDKFGQETALVRIGSCTPEPNNYRMLSTWFSHDDFVSLIEAVFRAPVLGCPVVWGASANDAGWWDNSHLGFLGWKPKDNAEAFRRHITETTPPPDPNDALVRFQGGTFVDNPIFKQS test_WT_idx005106 test +acetylthiocholine CCCC(=O)Oc1ccc2c(C)cc(=O)oc2c1 MIIEILVAALVLFLVFTAFVGYKMVNPPRVVGNWTPKDLSFEYKDVEITTEDNVKLSGWWIDNGSDKTVIPLHGYTSSRWAEHYMRPVIEFLLKEGYNVLAFDFRAHGKSGGKYTTVGDKEILDLKAGVKWLKDNYPEKSKRIGVIGFSMGALVAIRGLSEVKEICCGVADSPPIYLDKTGARGMKYFAKLPEALYSFVKPFSELFSGGRPINVLNYTNSIKKPLFLIIGRRDTLVKVEEVQEFYERNKHVNPNVELWVTDAPHVRTIQVFPEEWKSRVGEFLKRWMG test_MD_idx006567 test +l-xylulose C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEATKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAVEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY test_WT_idx000689 test +4-hydroxypropiophenone OO MPEQHPPITETTTGAASNGCPVVGHMKYPVEGGGNQDWWPNRLNLKVLHQNPAVADPMGAAFDYAAEVATIDVDALTRDIEEVMTTSQPWWPADYGHYGPLFIRMAWHAAGTYRIHDGRGGAGGGMQRFAPLNSWPDNASLDKARRLLWPVKKKYGKKLSWADLIVFAGNCALESMGFKTFGFGFGRVDQWEPDEVYWGKEATWLGDERYSGKRDLENPLAAVQMGLIYVNPEGPNGSPDPMAAAVDIRETFRRMAMNDVETAALIVGGHTFGKTHGAGPADLVGPEPEAAPLEQMGLGWKSSYGTGTGKDAITSGIEVVWTNTPTKWDNSFLEILYGYEWELTKSPAGAWQYTAKDGAGAGTIPDPFGGPGRSPTMLATDLSLRVDPIYERITRRWLEHPEELADEFAKAWYKLIHRDMGPVARYLGPLVPKQTLLWQDPVPAVSHDLVGEAEIASLKSQIRASGLTVSQLVSTAWAAASSFRGSDKRGGANGGRIRLQPQVGWEVNDPDGDLRKVIRTLEEIQESFNSAAPGNIKVSFADLVVLGGCAAIEKAAKAAGHNITVPFTPGRTDASQEQTDVESFAVLEPKADGFRNYLGKGNPLPAEYMLLDKANLLTLSAPEMTVLVGGLRVLGANYKRLPLGVFTEASESLTNDFFVNLLDMGITWEPSPADDGTYQGKDGSGKVKWTGSRVDLVFGSNSELRALVEVYGADDAQPKFVQDFVAAWDKVMNLDRFDVR test_MD_idx003525 test +3-dehydroshikimate O=P([O-])([O-])[O-] MEPFPRILDDRLPRNMRRPRPIDKMPMRKIVMLGANARTQRSVSSIQLPAEYSPSASSAPYFNYSPDDFILDLRSHQSDEIYENGNSNHEKDEKKALKELLHERWENAKQYNAFNYPLNCMYRCLDGKYDLSMQLNIERGELRRKPMHFKNIKEPFNHLRFNFAKLHDHEILFYLKCDTDPISNDLLDRHLVAVNASPLERDHSLIVPSVNKCSPQVLTLQAVRIAVDLMLLVDDDMFHILFNSLLGQASVNHLHLHAMYWPYDSDLINRKCEPLHDVPNVYVIRPPVWICPAIVFQLDSLDNYEQFKMNIYKCVEHLTESNQAHNLFLARAQPIRTTGAEKEEDRRGERPQLVTCYVFPRMNMIGAKPPSNFNPAANELAGNLTSYTIRFFESANEQSVIRIIEEEASLDDDTFRSLCFDLADVLIGRSVGTSRPQDLDTLAGLTSPEIDELRDSFQSFMPRSPSIRHRSSTRAQSDEGSK test_WT_idx010188 test +atp CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O MMLSATQPLSEKLPAHGCRHVAIIMRGNGRWAKKQGKIRAFGHKAGAKSVRRAVSFAANNGIEALTLYAFSSENWNRPAQEVSALMELFVWALDSEVKSLHRHNVRLRIIGDTSRFNSRLQERIRKSEALTAGNTGLTLNIAANYGGRWDIVQGVRQLAEKVQQGNLQPDQIDEEMLNQHVCMHELAPVDLVIRTGGEHRISNFLLWQIAYAELYFTDVLWPDFDEQDFEGALNAFANRERRFGGTEPGDETA test_MD_idx005714 test +angiotensin ii CCCCCC/C=C/C=O MAAKKVFGSAEASNLVTELRRSFDDGVTRGYEWRVTQLKKLMIICDNHEPEIVAALRDDLGKPELESSVYEVSLLRNSIKLALKQLKNWMAPEKAKTSLTTFPASAEIVSEPLGVVLVISAWNYPFLLSIDPVIGAISAGNAVVLKPSELAPASSALLTKLLEQYLDPSAVRVVEGAVTETSALLEQKWDKIFYTGSSKIGRVIMAAAAKHLTPVVLELGGKSPVVVDSDTDLKVTVRRIIVGKWGCNNGQACVSPDYILTTKEYAPKLIDAMKLELEKFYGKNPIESKDMSRIVNSNHFDRLSKLLDEKEVSDKIVYGGEKDRENLKIAPTILLDVPLDSLIMSEEIFGPLLPILTLNNLEESFDVIRSRPKPLAAYLFTHNKKLKERFAATVSAGGIVVNDIAVHLALHTLPFGGVGESGMGAYHGKFSFDAFSHKKAVLYRSLFGDSAVRYPPYSRGKLRLLKALVDSNIFDLFKVLLGLA test_WT_idx007160 test +4'-hydroxyacetophenone OO MPEQHPPITETTTGAASNGCPVVGHMKYPVEGGGNQDWWPNRLNLKVLHQNPAVADPMGAAFDYAAEVATIDVDALTRDIEEVMTTSQPWWPADYGHYGPLFIRMAWHAAGTYRIHDGRGGAGGGMQRFAPLNSWPDNASLDKARRLLWPVKKKYGKKLSWADLIVFAGNCALESMGFKTFGFGFGRVDQWEPDEVYWGKEATWLGDERYSGKRDLENPLAAVQMGLIYVNPEGPNGNPDPMAAAVDIRETFRRMAMNDVETAALIVGGHTFGKTHGAGPADLVGPEPEAAPLEQMGLGWKSSYGTGTGKDAITSGIEVVWTNTPTKWDNSFLEILYGYEWELTKSPAGAWQYTAKDGAGAGTIPDPFGGPGRSPTMLATDLSLRVDPIYERITRRWLEHPEELADEFAKAWYKLIHRDMGPVARYLGPLVPKQTLLWQDPVPAVSHDLVGEAEIASLKSQILASGLTVSQLVSTAWAAASSFRGSDKRGGANGGRIRLQPQVGWEVNDPDGDLRKVIRTLEEIQESFNSAAPGNIKVSFADLVVLGGCAAIEKAAKAAGHNITVPFTPGRTDASQEQTDVESFAVLEPKADGFRNYLGKGNPLPAEYMLLDKANLLTLSAPEMTVLVGGLRVLGANYKRLPLGVFTEASESLTNDFFVNLLDMGITWEPSPADDGTYQGKDGSGKVKWTGSRVDLVFGSNSELRALVEVYGADDAQPKFVQDFVAAWDKVMNLDRFDVR test_MD_idx003520 test +atp C[C@@H](O)[C@H](N)C(=O)O MRAHYSYLKGDNVAVAQCPASCGELIQGWILGSEKLVSCPVDWYSTVAVTAAPPLINERPLSRAMVERVLAHWQYPAHWSNEIRVDVRSSIPVAKGMASSTAAIAATAVATAHHLGHSLDETTLAQLCVSIEPTDSTVFHQLTLFDHNNAATQIACEPPPPIDLLVLESPVTLRTQDYHRLPRQQKLIASSATLQQAWNLVQEACITQNPLRLGEAATLSAIASQTLLPKPGFTALLSLVEECDLYGLNVAHSGSVVGLMLDRKRHDIARLKGKLAEKKLTRHWPKQHLLKMVTGGVKLQ test_MD_idx006014 test +nadp+ CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MTLDVWQHIRQEAKELAENEPMLASFFHSTILKHQNLGGALSYLLANKLANPIMPAISLREIIEEAYQSNPSIIDCAACDIQAVRHRDPAVELWSTPLLYLKGFHAIQSYRITHYLWNQNRKSLALYLQNQISVAFDVDIHPAAKIGHGIMFDHATGIVVGETSVIENDVSILQGVTLGGTGKESGDRHPKVREGVMIGAGAKILGNIEVGKYAKIGANSVVLNPVPEYATAAGVPARIVSQDKAAKPAFDMNQYFIGIDDGMNLNI test_WT_idx002190 test +1-(2-carboxyphenylamino)-1-deoxy-d-ribulose 5-phosphate O=C[C@H](O)[C@H](O)COP(=O)(O)O MSNSLEALKATGTVIVTDTGEFESIAKYKPQDATTNPSLILAVSKKPEYAALVDAAAKAATGANAKEKASNALDILLVEFGTKILEIVPGRVSTEVDARLSFDKDATIKKALHIIELYKQKGISKDRVLIKIASTWEGIQAAAELEAKHGIHCNLTLLFSFVQAVTAAEAKATLISPFVGRILDWYKKSTGKTYESSEDPGVHSVKSIYNYYKKFGYDTIVMGASFRNTGEIKELAGVDYLTVSPALLEELVNSTEAVPKKLEKSQATSLDLEKVSYINDEAKFRFELNEDQMATEKLSEGIRKFAADAVTMLEELEKRVA test_WT_idx008180 test +l-ornithine Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](C)[C@H](O)[C@H](N)[C@H]3O)O2)c(=O)nc1O MAHSSATAGPQADYSGEIAELYDLVHQGKGKDYHREAADLAALVRRHSPKAASLLDVACGTGMHLRHLADSFGTVEGLELSADMLAIARRRNPDAVLHHGDMRDFSLGRRFSAVTCMFSSIGHLAGQAELDAALERFAAHVLPDGVVVVEPWWFPENFTPGYVAAGTVEAGGTTVTRVSHSSREGEATRIEVHYLVAGPDRGITHHEESHRITLFTREQYERAFTAAGLSVEFMPGGPSGRGLFTGLPGAKGETR test_WT_idx008071 test +2-c-methyl-d-erythritol 4-phosphate COc1cc(/C=N/N=C/c2cc(OC)c(O)c(OC)c2)cc(OC)c1O VDVHNYTFVLQEKNFTKWCSTKSMLVVNGSFPGPTITARKGDTIFVNVINQGKYGITIHWHGVKQPRNPWSDGPEYITQCPIKPGTNFIYEVILSTEEGTIWWHAHSDWTRATVHGALVILPANGTTYPFPPPYQEQTIVLASWFKGDVMEVIISSEETGVFPAAADGFTINGELGDLYNCSKETTYRLSVQPNKTYLLRIVNAVLNEEKFFGIAKHTLTVVAQDASYIKPINTSYIMITPGQTMDVLFTTDQTPSHYYMVASPFHDALDTFANFSTNAIIQYNGSYKAPKSPFVKPLPVYNDIKAADKFTGKLRSLANEKFPVNVPKVNVRRIFMAVSLNIVKCANKSCNNNIGHSTSASLNNISFALPQTDVLQAYYRGVFGRDFPTVQKKANFSLNTAQGTQVLMIEYGEAVEIVYQGTNLGAATSHPMHLHGFNFYLVGTGAGTFNNVTDPPKYNLVDPPELNTINLPRIGWAAIRFVADNPGVWFLHCHFERHTTEGMATVVIVKDGGTTNTSMLPSPAYMPPCS test_WT_idx006374 test +phosphoenolpyruvate N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSKTHQKVVLNGDGTDSPSYAFAMVQQGLAQEFAIIDLNKKHTEGDALDLEDATPFTAPKLVYGADYDTCKDADLVVITAGAPQKPGETRLDLVDKNLKIIKSVVEPVVKSGFQGIFLVAANPVDILTYAVQKFSGFPRNKVVGSGTSLDSARLRVGLSKLFNVSPVDVNANMMAEHGDTEFAAFSSATIGGLPLYDLAEAKGISKDDLYKLEDDVRNKAYAIINSKGATFYGVATALMRISRAILRDENAVLPVGAPMSGEYGLKDIYIGTPAVINANGIAEVLEVPLDEREAKAMADSARTLEEIAKNGMAKIQG test_WT_idx005439 test +mg2+ N[C@@H](CC(=O)O)C(=O)O MKTIGILGGMGPLATAELFRRIVIKTPAKRDQEHPKVIIFNNPQIPDRTAYILGKGEDPRPQLIWTAKRLEECGADFIIMPCGTAHAFVEDIRKAIKIPIISMIEETAKKVKELGFKKAGLLATTGTIVSGVYEKEFSKYGVEIMTPTEDEQKDVMRGIYEGVKAGNLKLGRELLLKTAKILEERGAECIIAGCTEVSVVLKQDDLKVPLIDPMDVIAEVAVKVALEK test_MD_idx002250 test +n(omega)-(l-arginino)succinate O=C(O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MTPFMTEDFLLDTEFARRLYHDYAKDQPIFDYHCHLPPQQIAEDYRFKNLYDIWLKGDHYKWRAMRTNGVAERLCTGDASDREKFDAWAATVPHTIGNPLYHWTHLELRRPFGITGKLLSPSTADEIWNECNELLAQDNFSARGIMQQMNVKMVGTTDDPIDSLEHHAEIAKDGSFTIKVLPSWRPDKAFNIEQATFNDYMAKLGEVSDTDIRRFADLQTALTKRLDHFAAHGCKVSDHALDVVMFAEANEAELDSILARRLAGETLSEHEVAQFKTAVLVFLGAEYARRGWVQQYNIGALRNNNLRQFKLLGPDVGFDSINDRPMAEELSKLLSKQNEENLLPKTILYCLNPRDNEVLGTMIGNFQGEGMPGKMQFGSGWWFNDQKDGMERQMTQLAQLGLLSRFVGMLTDSRSFLSYTRHEYFRRILCQMIGRWVEAGEAPADINLLGEMVKNICFNNARDYFAIELN test_MD_idx008758 test +3-phosphohydroxypyruvate CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MKTVAGKRLLYVMAADAEYGRHLAKLFTPLMIGVGPVEAAVNLASALAHLKLAGDMPDLVISLGSAGSAKLPQAEVYQVSSVSYRDMDASPIGFEKGVTPFLDLPETVELPFRVAGIDTASLSTGGNIVSGKAAERIEADMVDMETYACLRACQAVGVPLLGLRGISDGASELKHVGDWTQHLHVIDEKLAGAVARVERAVADGLLSPS test_MD_idx005508 test +nadp+ NCCc1c[nH]c2ccccc12 MTDLEKPNLAGHMFDVGLIGGGISGLAAAKLLSEYKINVLVLEARDRVGGRTYTVRNEHVKWVDVGGAYVGPTQNRILRLSKELGIETYKVNVNERLVQYVKGKTYPFRGAFPPVWNPLAYLDYNNLWRTMDEMGKEIPVDAPWQARHAQEWDKMTMKDLIDKICWTKTAREFAYLFVNINVTSEPHEVSALWFLWYVRQCGGTARIFSVTNGGQERKFVGGSGQVSEQIMGLLGDKVKLSSPVTYIDQTDDNIIVETLNHEHYECKYVISAIPPILTAKIHFKPELPPERNQLIQRLPMGAVIKCMVYYKEAFWKKKDYCGCMIIEDEEAPIAITLDDTKPDGSLPAIMGFILARKADRQAKLHKDIRKRKICELYAKVLGSQEALYPVHYEEKNWCEEQYSGGCYTAYFPPGIMTQYGRVIRQPVGRIYFAGTETATQWSGYMEGAVEAGERAAREVLNALGKVAKKDIWVEEPESKDVPAIEITHTFLERNLPSVPGLLKITGVSTSVALLCFVLYKIKKLPC test_WT_idx001856 test +l-glutamate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MGLLTTGGQPLQWGTEENNRAKEYVSAHGIQQFLWVYNKQKELPDFPFLWGDEIEHQLVRLESRKVKLSLNAADVIKRLSQSSGESTAEWRPAYGSFMVESLPGKPYSSNVDSLCSVEVNMRRRYHMLDAAAGDNTFAVTLVTFPLMGVGGFTTSTETESPCSQSLFVPDACINDSHPRFKALTNNIRLRRGRKVCIQVPMFIDRYTMERTVDPRVNIDLHPRNVEIVCTFSGEKTSSKGKKFSCDTITPKRVPLENEAITNMTHLYTPVTHYYYAQYFQNLQAERVKQRYQACPCPVPSVNHPCIYMDCMAFGMGCNCLQLTMQLPNEAQARHIYDQLGILCPLFLALSSATPFQKGILCESDVRWLTITASVDDRKYEEVPHIIKSRYDSISVFVSSLTPNLEEFNDEVLRINDSYYNLLTREGVDSRLATHIAHLFIRDPLVIYDQMIDIDDHTHVDHFENIQSTNWQTVRLKLPVLDSTLGWRVEFRVMDVMPTPFENAAYSVFVVLLTRAIMRFGAVFYTKLSIVDENMGRAHNINPCQQHYIMRRDIFASKVTTDPSENCELTVGEVINGKPGEYYGLIPLVRRYLEEENIQSDVVEGYLNFISKRACGEIPTAAQYLRNFVKKHPDYREDSRLTEQIAHDVVNHVHQLACGGNASESMIGAYTLGSKRQREG test_MD_idx009254 test +glycitein 7-o-glucoside N MVGKKVVHHLMMSAKDAHYTGNLVNGARIVNQWGDVGTELMVYVDGDISLFLGYKDIEFTAPVYVGDFMEYHGWIEKVGNQSYTCKFEAWKVAKMVDITNPQDTRATACEPPVLCGTATGSLFIAKDNQRGPQESSFKDAKHPQ test_WT_idx013238 test +2-oxobutyrate C[C@@H](O)CC(=O)[O-] MTTTPSAAPLAGKTALVTGSTSGIGLGIAKALAQAGANLVLNGFGDAAGALAQIEALGVRAAHHGADMSRPAEIEAMLAFAAERFGAVDILVNNAGIQFVAPIEDFPAERWDAVIAINLSATFHAMRAALPGMRQRGWGRVINIASVHGVIASAGKSAYVAAKHGVIGLTKVAALETARTGVTVNAICPGWVLTPLVQQQIDALAAREGLTVEEASVKLLGEKQPSAQFVTPAQIGALAVFLCSDAASEMRGAELKIDGGWTAQ test_WT_idx005523 test +d-mannitol NC1C(O)O[C@H](CO)C(O[C@@H]2O[C@H](CO)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@H](O)C2N)C1O MRYLATAAVLAGAGLASAYSVPANLQQIYNKHKTGTCQNKLQDGFSDGISGPGTSAYCGDIQGAIFLHSSANGGQYDNMDIDCDGANNSGGDCANDPSGQSMTAFMDTVKQYGISDLDANIHPYVVFGNSGSSPTFDPQQYGMQPLSVMAVVCNNQLFYGVWGDTNGDIATGEASISLAKLCFPNDGITGDNGHDQDDVLYIGFTGQDTVPGASAAWTASDTSTFEESIKGLGDRLVAKLSA test_WT_idx011003 test +o2 CC/C=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@H]12)c1csc(=N)[nH]1 MMTQSIRRSMLTVMATLPLLFSSATLHAQANSVQQQLEALEKSSGGRLGVALINTADNSQILYRADERFAMCSTSKVMAAAAVLKQSESDKHLLNQRVEIKKSDLVNYNPIAEKHVNGTMTLAELGAAALQYSDNTAMNKLIAHLGGPDKVTAFARSLGDETFRLDRTEPTLNTAIPGDPRDTTTPLAMAQTLKNLTLGKALAETQRAQLVTWLKGNTTGSASIRAGLPKSWVVGDKTGSGDYGTTNDIAVIWPENHAPLVLVTYFTQPEQKAERRRDILAAAAKIVTHGF test_WT_idx003503 test +malonyl-coa O=C[C@H](O)[C@H]1OC(=O)[C@@H](O)[C@H]1O MAPPSVLMVGTGEYTTGFVGGGASGSDKKVGVVGLSLFDLRRRGKVGDLSMVGVSGKKFPGIRDHLHRNISQVYNNLDTSFASFPADDQTDPDAYKTAIDALPKGSAITIFTPDSTHYPIALYAIERGIHVLITKPATQRLGDHLALVEAARKHGVFVFVEHHKRFDPAYSDARAKAKTLGDFNYFYSYMSQPKSQLETFKAWAGRDSDISYYLNSHHIDVCESMVPEYKPVRVTATASQGTAAALGCVPETEDTITLLVEWRRRDNPAKIATGVYTASWTAPQNAGVHSNQYFHYMAANGEIRVNQAKRGYEVTGDEQGLIHFNPFYMRYAPDEEGNFSGQTGYGYISFEKFIDAVTAVNEGRVTLDQLDARPLPTLRNTIATTAILDAGRKSLDERRPVEIVSEGDKWELK test_WT_idx004999 test +1-pyrroline-2-carboxylate C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O MKTPEDCTGLADIREAIDRIDLDIVQALGRRMDYVKAASRFKASEAAIPAPERVAAMLPERARWAEENGLDAPFVEGLFAQIIHWYIAEQIKYWRQTRGAA test_WT_idx004477 test +oxaloacetate NCCCC[C@H](N)C(=O)O MNVFSIFSLVFLAAFGSCADDRRSALEECFREADYEEFLEIARNGLKKTSNPKHVVVVGAGMAGLSAAYVLAGAGHRVTLLEASDRVGGRVNTYRDEKEGWYVNMGPMRLPERHRIVRTYIAKFGLKLNEFFQENENAWYFIRNIRKRVWEVKKDPGVFKYPVKPSEEGKSASQLYRESLKKVIEELKRTNCSYILDKYDTYSTKEYLIKEGNLSRGAVDMIGDLLNEDSSYYLSFIESLKNDDLFSYEKRFDEISDGFDQLPKSMHQAIAEMVHLNAQVIKIQRDAEKVRVAYQTPAKTLSYVTADYVIVCATSRAVRRISFEPPLPPKKAHALRSIHYKSATKIFLTCTRKFWEADGIHGGKSTTDLPSRFIYYPNHNFTSGVGVIVAYVLADDSDFFQALDIKTSADIVINDLSLIHQLPKNEIQALCYPSLIKKWSLDKYTMGALTSFTPYQFQDYIETVAAPVGRIYFAGEYTATVHGWLDSTIKSGLTAARNVNRASQKPSRIHLINDNQL test_WT_idx001820 test +1-octanal CC1=C(/C=C/C(C)=C/C=C\C(C)=C\CO)C(C)(C)CCC1 MSTAGKVIKCKAAVLWELHKPFTIEDIEVAPPKAHEVRIKMVATGVCRSDDHVVSGTLVTPLPAVLGHEGAGIVESVGEGVTCVKPGDKVIPLFSPQCGECRICKHPESNFCSRSDLLMPRGTLREGTSRFSCKGKQIHNFISTSTFSQYTVVDDIAVAKIDGASPLDKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVIIGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYSKPIQEVLQEMTDGGVDFSFEVIGRLDTMTSALLSCHAACGVSVVVGVPPNAQNLSMNPMLLLLGRTWKGAIFGGFKSKDSVPKLVADFMAKKFPLDPLITHVLPFEKINEAFDLLRSGKSIRTVLTF test_WT_idx000046 test +nadph O=C(O)CCC(=O)C(=O)O MDSYVIQTDVDDSLSSVLDVHVNIGGRNSVQGRKKGRKARWDVRPSDMSNKTFSPIRAIVDNMKVQPNPNKTVISLSIGDPTVFGNLPTDPEVTQAMKDALDSGKYNGYAPSIGYLSSREEVASYYHCHEAPLEAKDVILTSGCSQAIELCLAVLANPGQNILIPRPGFSLYRTLAESMGIEVKLYNLLPEKSWEIDLKQLESLIDEKTACLVVNNPSNPCGSVFSKRHLQKILAVAERQCVPILADEIYGDMVFSDCKYEPLANLSTNVPILSCGGLAKRWLVPGWRLGWILIHDRRDIFGNEIRDGLVKLSQRILGPCTIVQGALKSILQRTPQEFYHDTLSFLKSNADLCYGALAAIPGLQPVRPSGAMYLMVGIEMEHFPEFENDVEFTERLIAEQAVHCLPATCFEYPNFFRVVITVPEVMMLEACSRIQEFCEQHYHCAEGSQEECDK test_MD_idx001305 test +dithioerythritol O=C(c1ccccc1)C(Cl)Cl MSYQSLKNKVVIVTGAGSGIGRAIAKKFALNDSIVVAVELLEDRLNQIVQELRGMGKEVLGVKADVSKKKDVEEFVRRTFETYSRIDVLCNNAGIMDGVTPVAEVSDELWERVLAVNLYSAFYSSRAVIPIMLKQGKGVIVNTASIAGIRGGFAGAPYTVAKHGLIGLTRSIAAHYGDQGIRAVAVLPGTVKTNIGLGSSKPSELGMRTLTKLMSLSSRLAEPEDIANVIVFLASDEASFVNGDAVVVDGGLTVL test_WT_idx004716 test +nadph COC(=O)/C=C/c1ccc(O)c(O)c1 MRLPNLTLLVWAATSVGLVSALPQVSYKADATASAPTVKLHQGTVRGLADDNYGLEQFFGIPYAKPPVGSLRFAKPQPLGPASSHKTVIDATRFGDICMQTVAPSPLYNMSEDCLNLNVVRPKGTTAKDKLPVLVWIYGGAFRQGSTPIYNASELVQKSVEIGKPIVFVAISYRVGPFGFIGGSEIADSDSATSNAGLYDQRLGLKWIRHNIGKFGGDKNRVTLFGQSAGAMSIALQNFAYDGNNHGLWHAAIMNSGGIAPGPLLTPKHPTVEQSFKRLANGVGCTGGSLLRCLRKANASEVQTVASNLTAQAGGTFPIPGALAWLPLVDYELITNYPSVNLPQGKLADIPVIQGNALDEGTSFAQKQLNSSADFERWVRSAAVIHNTSYTEQALQKVFELYPDVPEQGSPFYNAETATSAATTSDLNSRQYPPLTSNQYKRSAAFFGDFTFQAQRRTYLKAATLGWKKNKAKVWSYEFQQNDKFANGTGSLLGPYHGADVKYYFIRPDGRQKDPVLADRMPRAYISFVYHHDPTVLGGFEWPPYGKGKKLLQMKGDNTTVIEDAYRKEAMDALTNRKAAKVFGF test_WT_idx010498 test +4-nitrophenyl phosphate OCC1=C[C@H](N[C@H]2C[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O MTGSVPIVDLEAWRAADEENRASLAEIIDGALHTVGTFLLAGHGVPAELTARMRTAGRSFFDLPWEKKEPHAVQRPHDNGWRGLVKHRTDTIEGTGGAPDLHEAFHMGPTHRTGDDAFDALYYPANKWPAELPELRETALAYTAHMTRVAGAVMEMLAGVLGLEPAFFTSRCEHATWTQSVNWYPSLDTVGQTAEGQMRVGPHTDFGTITLLDRQQGVSGLEVWSEEDGWFAPPFVEGTLLVNLGDLMHQWTDGRWRSLRHRVLAPSASAPQEELVSLVYFFDADPEAELVPLAAPVGGGAGMPTVNVGETILKKNIQMLTDLKGHGLFQGELSLSRPGSADSPGSSPADDHPSRPGRHPAQGPQ test_WT_idx006682 test +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MTALSRTPVFDAADTAALLDYPALLATLARTVADYAAGEIVSPERLVVPLQAGGVMLSMPSSAHDLAIHKLVNVCPGNAARGLPTILGQVIACDATTGEMRFVLDGPTVTGRRTAAVTALGVQALHGTPREILLIGTGKQAANHAEAFTALFPDARLHVRGSRAASAAEFCAAHRAHAPQLMPLDGDAIPDAIDVVVTLTTSRTPVYRDAAREGRLVVGVGAFTADAAEIAADTVRRSRLVVDDPAGARHEAGDLIVANVDWQQVASLADVLNGTFARGGPMLFKTVGCAAWDLAACRTARDALAAREQR test_WT_idx001901 test +2-heptyl-4-hydroxyquinoline-n-oxide CCO MRAIVLERFGIENIKIEDIDDESPGIPVKITMAGLNPVDYSTVNGNIMYGVKPMPHVPGSEAIGIAMADGNYIKRGDRVIIYNRIFDGTCEQCIKGNEHLCLNGGILGVASNGVYREMIKLPEMNLFKIPDSIDDHVAASMGVGALTAYRALKTMNIEAGKTILVYGAGNTGIFTAQLARIFGLETYVVSRKKDLERYNINVLDSVPEDFKADYIINPLGGSIFEESLRHIKTGGKIVTFGILTGREAKIDIGSLYANEIKIYGSTGGTRKDLLELIKIISMNRIYLPVEKTFSLWDLKEAMNYFKNRSTGRILLKA test_WT_idx004798 test +isocitrate C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MGSATNTPQINSDEEENFLFAMQLASASVLPMVLKSAIELDLLELIKKSGAGAFVSPVDLAAQLPTTNPDAHVMLDRILRLLTSYAILECRLKTLPDGGVERLYGLAPVCKFLTKNEDGVSMAPLTLMNQDKVLMESWYHLSDAVVDGGIPFNKAYGMTAFEYHGTDPRFNKVFNQGMSNHSTITMKKILETYTGFDGLKTVVDVGGGTGATLNMIVSKYPSIKGINFDLPHVIEDAPSYPGVEHVGGDMFVSVPKGDAIFMKWICHDWSDEHCVKFLKNCYDALPQNGKVILAECVLPEAPDTGLATKNVVHIDVIMLAHNPGGKERTEKEFQGLAKAAGFKQFNKACCAYNTWIMELLK test_WT_idx002096 test +glutathione O=C(O)[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)C(=O)O MALSANSDAVTYAKAANTRTAAETGDRIEWVKLSLAFLPLATPVSDAKVLTGRQKPLTEVAIIIAEIRSRDGFEGVGFSYSKRAGGQGIYAHAKEIADNLLGEDPNDIDKIYTKLLWAGASVGRSGMAVQAISPIDIALWDMKAKRAGLPLAKLLGAHRDSVQCYNTSGGFLHTPLDQVLKNVVISRENGIGGIKLKVGQPNCAEDIRRLTAVREALGDEFPLMVDANQQWDRETAIRMGRKMEQFNLIWIEEPLDAYDIEGHAQLAAALDTPIATGEMLTSFREHEQLILGNASDFVQPDAPRVGGISPFLKIMDLAAKHGRKLAPHFAMEVHLHLSAAYPLEPWLEHFEWLNPLFNEQLELRDGRMWISDRHGLGFTLSEQARRWTQLTCEFGKRP test_WT_idx013010 test +benzyl alcohol O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 MTLEEKIGQMSQIDARRIGAATALEVRGFLISDSQGIDRHNLIPMSRIDDAVSRKSLVLLK test_WT_idx011064 test +ammonium sulfate NCCCN(CCCN)CCCN MDYGMYFFEHVTPYETLVRRMERVIASGKTPFQDYFLFESKGFGKVLILDKDVQSTERDEYIYHETLVHPAMLTHPEPKRVLIVGGGEGATLREVLKHPTVEKAVMVDIDGELVEVAKRHMPEWHQGAFDDPRAVLVIDDARAYLERTEERYDVVIIDLTDPVGEDNPARLLYTVEFYRLVKAHLNPGGVMGMQAGMILLTHHRVHPVVHRTVREAFRYVRSYKNHIPGFFLNFGFLLASDAFDPAAFSEGVIEARIRERNLALRHLTAPYLEAMFVLPKDLLEALEKETMVSTDQNPFYVTPEGEARQAPYKG test_WT_idx002475 test +d-fructose 1-phosphate CS(=O)(=O)CC[C@H](N)C(=O)O MTSVIRPAVIRLATPADLPGILEIYNDAVLNTTASYDLEPATLQSREEWFAARQRAGFPVFVAQGEGGTVLGFASYGTFREKPGYNGTVEHSVYIRDGQRGAGLGLALMERLIAEARAQHLHVMLGSVDADNAGSIAFHERLGFRQVAHFHQVGRKFGRWLDMVFVELLLDEES test_WT_idx008255 test +d-xylulose Oc1ncnc2[nH]cnc12 MKGMFTPGNGPVQISAEAIKKRVEELGGEIARDYQGKTPHLICVLNGAFIFMADLVRAIPLPLTMDFIAISSYGNAFKSSGEVELLKDLRLPIHGRDVIVVEDIVDTGLTLSYLLDYLEARKPASVRVAALLSKPSRRQVEVPIHYLGFEIEDAYVYGYGLDRAQFDRNLPFITSIRPEEE test_WT_idx009028 test +nadh CCOP(=O)(OCC)SCCSCC MQTRRVVLKSAAAAGTLLGGLAGCASVAGSIGTGDRINTVRGPITISEAGFTLTHEHICGSSAGFLRAWPEFFGSRKALAEKAVRGLRRARAAGVRTIVDVSTFDIGRDVSLLAEVSRAADVHIVAATGLWFDPPLSMRLRSVEELTQFFLREIQYGIEDTGIRAGIIKVATTGKATPFQELVLKAAARASLATGVPVTTHTAASQRDGEQQAAIFESEGLSPSRVCIGHSDDTDDLSYLTALAARGYLIGLDHIPHSAIGLEDNASASALLGIRSWQTRALLIKALIDQGYMKQILVSNDWLFGFSSYVTNIMDVMDRVNPDGMAFIPLRVIPFLREKGVPQETLAGITVTNPARFLSPTLRAS test_WT_idx010928 test +1,5-anhydro-d-glucitol Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MTATETVRVRFCPSPTGTPHVGLVRTALFNWAYARHTGGTFVFRIEDTDAQRDSEESYLALLDALRWLGLDWDEGPEVGGPYGPYRQSQRAEIYRDVLARLLAAGEAYHAFSTPEEVEARHVAAGRNPKLGYDNFDRHLTDAQRAAYLAEGRQPVVRLRMPDDDLAWNDLVRGPVTFAAGSVPDFALTRASGDPLYTLVNPCDDALMKITHVLRGEDLLPSTPRQLALHQALIRIGVAERIPKFAHLPTVLGEGTKKLSKRDPQSNLFAHRDRGFIPEGLLNYLALLGWSIADDHDLFGLDEMVAAFDVADVNSSPARFDQKKADALNAEHIRMLDVGDFTVRLRDHLDTHGHHIALDEAAFAAAAELVQTRIVVLGDAWELLKFFNDDQYVIDPKAAAKELGPDGAAVLDAALAALTSVTDWTAPLIEAALKDALIEGLALKPRKAFSPIRVAATGTTVSPPLFESLELLGRDRSMQRLRAARQLVGHA test_WT_idx013793 test +1-octanol O=C(O)[C@@H]1CC(O)=NC(O)=N1 MTASLTTKFLNNTYENPFMNASGVHCMTTQELDELANSKAGAFITKSATTLEREGNPEPRYISVPLGSINSMGLPNEGIDYYLSYVLNRQKNYPDAPAIFFSVAGMSIDENLNLLRKIQDSEFNGITELNLSCPNVPGKPQVAYDFDLTKETLEKVFAFFKKPLGVKLPPYFDFAHFDIMAKILNEFPLAYVNSINSIGNGLFIDVEKESVVVKPKNGFGGIGGEYVKPTALANVRAFYTRLRPEIKVIGTGGIKSGKDAFEHLLCGASMLQIGTELQKEGVKIFERIEKELKDIMEAKGYTSIDQFRGKLNSI test_WT_idx001720 test +phosphoenolpyruvate [F-] MAANSTRRPIIAFMSDLGTTDDSVAQCKGLMYSICPDVTVVDVCHSMTPWDVEEGARYIVDLPRFFPEGTVFATTTYPAAGTTTRSVAVRIKQAAKGGARGQWAGSGAGFERAEGSYIYIAPNNGLLTTVLEEHGYLEAYEVTSPKVIPEQPEPTFYSREMVAIPSAHLAAGFPLSEVGRPLEDHEIVRFNRPAVEQDGEALVGVVSAIDHPFGNVWTNIHRTDLEKAGIGYGARLRLTLDGVLPFEAPLTPTFADAGEIGNIAIYLNSRGYLSIARNAASLAYPYHLKEGMSARVEAR test_MD_idx005799 test +atp N=C(O)CC[C@H](N)C(=O)O MTENIHKHRILILDFGSQYTQLVARRVRELGVYCELWAWDVTEAQIRDFNPSGIILSGGPESTTEENSPRAPQYVFEAGVPVFGVCYGMQTMAMQLGGHVEASNEREFGYAQVEVVNDSALVRGIEDALTADGKPLLDVWMSHGDKVTAIPSDFITVASTESCPFAIMANEEKRFYGVQFHPEVTETRQGMRMLERFVRDICQCEALWTPAKIIDDAVARIREQVGDDKVILGLSGGVDSSVTAMLLHRAIGKNLTCVFVDNGLLRLNEAEQVLDMFGDHFGLNIVHVPAEDRFLSALAGENDPEAKRKIIGRVFVEVFDEEALKLEDVKWLAQGTIYPDVIESAASATGKAHVIKSHHNVGGLPKEMKMGLVEPLKELFKDHVRKIGLELGLPYDMLYRHPFPGPGLGVRVLGEVKKEYCDLLRRADAIFIEELRKADLYDKVSQAFTVFLPVRSVGVMGDGRKYDWVVSLRAVETIDFMTAHWAHLPYDFLGRVSNRIINEVNGISRVVYDISGKPPATIEWE test_MD_idx009358 test +arachidonic acid CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O MRIVRALVAAALVAAVSAGCSTSPDAAEEAFATTEPPALKTIDPAHLQSIVADTAKSLDVPGALVLLQTPQGRFAAGVGTTELGTQTPPRPDTHFRIASNTKTMTAAVIMLLAQDGKLSLDDPVAKYVPGVPNADAITLIDLLRMRSGLYCYTNDSEFAATLDSDPAKTWTPQEVLDIAFDHPSTVAPDTAYEYCNTNYALLGVVAEQVGGAPLAEQFQQRLFGPLGMRNTLLPSPAEASEIPAPYSHGYMYGETLYAMVDETYPAAITDAARAGTLKPNDYTHQNSSYATAAGGAISTADDLATWIRALVGGKVLDSEHQQQFLDSLLPEDPDNPDGGQSYGYGISFQRFGPEAAMYYHGGEMPGFNSFMGYDPDNDVALVIWTNLTLSPDNKTTANAMLPVVLKEIYSDLSF test_WT_idx011826 test +4-hydroxy-2-oxopentanoate CCCCCCCCCCCCCCCC(=O)OP(=O)(O)O MRIAVDAMGGDHAPKAVIDGVIKGIEAFDDLHITLVGDKTTIESHLTTTSDRITVLHADEVIEPTDEPVRAVRRKKNSSMVLMAQEVAENRADACISAGNTGALMTAGLFIVGRIKGIDRPALAPTLPTVSGDGFLLLDVGANVDAKPEHLVQYAIMGSVYSQQVRGVTSPRVGLLNVGTEDKKGNELTKQTFQILKETANINFIGNVEARDLLDDVADVVVTDGFTGNVTLKTLEGSALSIFKMMRDVMTSTLTSKLAAAVLKPKLKEMKMKMEYSNYGGASLFGLKAPVIKAHGSSDSNAVFHAIRQAREMVSQNVAALIQEEVKEEKTDE test_WT_idx008338 test +phosphoenolpyruvate CC(O)(CC(=O)C(=O)[O-])C(=O)[O-] MNTLIGKTGIVVRNIQRAELDSIDALGRLGVATVHEAQNAKGLLSSKMRPIQQGTSLAGSAVTVLVAPGDNWMFHVAVEQCRPGDVLVVSPSSPCTDGYFGDLLATSLQARGVRALIVDAGVRDTQTLRDMGFAVWARAINAQGTVKETLGSVNLPVICGGQLINPGDIVVADDDGVVVVRRDECESTLVAAAERAGLEEEKRLRLAAGELGLDIYKMRERLEAKGLRYVDNIEDLEG test_MD_idx008136 test +l-phenylalanine COc1cc2c(cc1O)[C@H](Cc1ccc(O)cc1)N(C)CC2 MSTTMETTKISQQDDLWKNMELGQISDEEVRRLMKIGIEKRIKWGTKPTQQEQLAQLLDFNKSLRGMKMATEIDTLENHKIYETPESFNQIIGGKESAGLFTDETTTTMEEANTKMMDLYCERAGLKDGHTILDLGCGAGLLVLHLAKKYKKSKITGITNTSSHKEYILKQCKNLNLSNVEIILADVTKVDIESTFDRVFVIGLIEHMKNFELFLRKISKWMKDDGLLLLEHLCHKSFSDHWEPLSEDDWYAKNFFPSGTLVIPSATCLLYFQEDVTVIDHWILSGNNFARSNEVILKRIDGKIEEVKDIFMSFYGIGREEAVKLINWWRLLCITANELFKYNNGEEWLISQLLFKKKLMTCI test_WT_idx008122 test +vitamin d2 N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAKKVAVIGAGVSGLISLKCCVDEGLEPTCFERTEDIGGVWRFKENVEDGRASIYQSVVTNTSKEMSCFSDFPMPEDFPNFLHNSKLLEYFRIFAKKFDLLKYIQFQTTVLSVRKCPDFSSSGQWKVVTQSNGKEQSAVFDAVMVCSGHHILPHIPLKSFPGMERFKGQYFHSRQYKHPDGFEGKRILVIGMGNSGSDIAVELSKNAAQVFISTRHGTWVMSRISEDGYPWDSVFHTRFRSMLRNVLPRTAVKWMIEQQMNRWFNHENYGLEPQNKYIMKEPVLNDDVPSRLLCGAIKVKSTVKELTETSAIFEDGTVEENIDVIIFATGYSFSFPFLEDSLVKVENNMVSLYKYIFPAHLDKSTLACIGLIQPLGSIFPTAELQARWVTRVFKGLCSLPSERTMMMDIIKRKEKRIDLFGESQSQTLQTNYVDYLDELALEIGAKPDFCSLLFKDPKLAVRLYFGPCNSYQYRLVGPGQWEGARNAIFTQKQRILKPLKTRALKDSSNFSVSFLLKILGLLAVVVAFFCQLQWS test_MD_idx003699 test +1-hexanol CC(C)CC(O)C(=O)O MSQNLFNVEDYRKLRQKRLPKMVYDYLEGGAEDEYGVKHNRDVFQQWRFKPKRLVDVSRRSLQAEVLGKRQSMPLLIGPTALNGALWPKGDLALARAATKAGIPFVLSTASNMSIEDLARQCDGDLWFQLYVIHREIAQGMVLKALHTGYTTLVLTTDVAVNGYRERDLHNRFKIPMSYSAKVVLDGCLHPRWSLDFVRHGMPQLANFVSSQTSSLEMQAALMSRQMDASFNWEALRWLRDLWPHKLLVKGLLSAEDADRCIAEGADGVILSNHGGRQLDCAISPMEVLAQSVAKTGKPVLIDSGFRRGSDIVKALALGAEAVLLGRATLYGLAARGETGVDEVLTLLKADIDRTLAQIGCPDITSLSPDYLQNEGVTNTAPVDHLIGKGTHA test_MD_idx000360 test +cephalothin Cc1cccc(C#N)c1 MVEYTNTFKVAAVQAQPVWFDAAKTVDKTVSIIAEAARNGCELVAFPEVFIPGYPYHIWVDSPLAGMAKFAVRYHENSLTMDSPHVQRLLDAARDHNIAVVVGISERDGGSLYMTQLIIDADGQLVARHRKLKPTHVERSVYGEGNGSDISVYDMPFARLGALNCWEHFQTLTKYAMYSMHEQVHVASWPGMSLYQPEVPAFGVDAQLTATRMYALEGQTFVVCTTQVVTPEAHEFFCENEEQRKLIGRGGGFARIIGPDGRDLATPLAEDEEGILYADIDLSAITLAKQAADPVGHYSRPDVLSLNFNQRRTTPVNTPLSTIHATHTFVPQFGALDGVRELNGADEQRALPSTHSDETDRATASI test_MD_idx007528 test +nadh COc1cccc(OC)c1O MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDFMRPMDITDPHK test_MD_idx003497 test +1-(2-carboxyphenylamino)-1-deoxy-d-ribulose 5-phosphate O=C(CO)[C@@H](O)[C@H](O)COP(=O)(O)O MSRKDLANAIRALSMDAVQKANSGHPGAPMGMADIAEVLWNDFLKHNPTDPTWYDRDRFILSNGHASMLLYSLLHLTGYDLPLEELKNFRQLHSKTPGHPEIGYTPGVETTTGPLGQGLANAVGLAIAERTLGAQFNRPDHEIVDHYTYVFMGDGCLMEGISHEVCSLAGTLGLGKLIGFYDHNGISIDGETEGWFTDDTAKRFEAYHWHVVHDIDGHDPEAVKKAILEAQSVKDKPSLIICRTVIGFGSPNKAGKEESHGAALGEEEVALTRQKLGWHHPAFEIPKEIYRAWDGREKGEKAQQQWQEKFAAYEKAYPELAAEFTRRMSGGLPEAWESATQKFINDLQANPAKIATRKASQNTLNAYGPLLPELLGGSADLAPSNLTIWKGSTSLKEDPAGNYIHYGVREFGMTAIANGIAHHGGFVPYTATFLMFVEYARNAARMAALMKARQIMVYTHDSIGLGEDGPTHQAVEQLASLRLTPNFSTWRPCDQVEAAAGWKLAIERQHGPTALILSRQNLAQVERTPEQVKAIARGGYILKDSGGKPDIILIATGSEMEITLQAAEKLTGEGHNVRVVSLPSTDIFDAQDEAYRESVLPAHVTARVAVEAGIADYWYKYVGLKGAIIGMTGYGESAPADKLFPYFGFTVENIVEKARRVLNIKG test_WT_idx008176 test +l-tagatose N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGVIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE test_MD_idx000721 test +l-isoleucine COC1=C(OC)C(=O)C(CC=C(C)C)=C(C)C1=O MISKLKPQFMFLPKKHILSYCRKDVLNLFEQKFYYTSKRKESNNMKNESLLRLINYNRYYNKIDSNNYYNGGKILSNDRQYIYSPLCEYKKKINDISSYVSVPFKINIRNLGTSNFVNNKKDVLDNDYIYENIKKEKSKHKKIIFLLFVSLFGLYGFFESYNPEFFLYDIFLKFCLKYIDGEICHDLFLLLGKYNILPYDTSNDSIYACTNIKHLDFINPFGVAAGFDKNGVCIDSILKLGFSFIEIGTITPRGQTGNAKPRIFRDVESRSAINSCGFNNMGCDKVTENLILFRKRQEEDKLLSKHIVGVSIGKNKDTVNIVDDLKYCINKIGRYADYIAINVSSPNTPGLRDNQEAGKLKNIILSVKEEIDNLEKNNIMNDESTYNEDNKIVEKKNNFNKNNSHMMKDAKDNFLWFNTTKKKPLVFVKLAPDLNQEQKKEIADVLLETNIDGMIISNTTTQINDIKSFENKKGGVSGAKLKDISTKFICEMYNYTNKQIPIIASGGIFSGLDALEKIEAGASVCQLYSCLVFNGMKSAVQIKRELNHLLYQRGYYNLKEAIGRKHSKS test_MD_idx004289 test +syringaldazine O=C(O)C(O)COP(=O)(O)O MAASIGALKSSPSSNNCINERRNDSTRAVSSRNLSFSSSHLAGDKLMPVSSLRSQGVRFNVRRSPMIVSPKAVSDSQNSQTCLDPDASRSVLGIILGGGAGTRLYPLTKKRAKPAVPLGANYRLIDIPVSNCLNSNISKIYVLTQFNSASLNRHLSRAYASNMGGYKNEGFVEVLAAQQSPENPDWFQGTADAVRQYLWLFEEHTVLEYLILAGDHLYRMDYEKFIQAHRETDADITVAALPMDEKRATAFGLMKIDEEGRIIEFAEKPQGEQLQAMKVDTTILGLDDKRAKEMPFIASMGIYVISKDVMLNLLRDKFPGANDFGSEVIPGATSLGMRVQAYLYDGYWEDIGTIEAFYNANLGITKKPVPDFSFYDRSAPIYTQPRYLPPSKMLDADVTDSVIGEGCVIKNCKIHHSVVGLRSCISEGAIIEDSLLMGADYYETDADRKLLAAKGSVPIGIGKNCHIKRAIIDKNARIGDNVKIINKDNVQEAARETDGYFIKSGIVTVIKDALIPSGIII test_WT_idx002829 test +nadp+ Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C MDEYDIVVIGGGPVGLFGTFYAGLRDMKTLLIDAQDELGGQLVSLYPEKIVYDVGGLAGIQAYELAQRLIEQAKMFGPDIKVNELADMIEKTNDNMWIVKTDKATYKTKTIFIAAGIGKIVPSRLGAKGEIEYENRGVYYTVRRKKDFEGKRVLIVGGGDSAVDWALTLAPVAKSVTLIHRRDQFRAHERSVKELFRVANVYVWHELKEVKGDGNKVTQAIIFDNRTKEEKVLDVDSVIISIGYKGDLGNIPKWGVTMKGRDIVVNGRMETNLPGVYAGGDIVQMEGSPKLALIAVGFAHAAIAISVAKKYVEPNASLFAGHSSEMDKFKPK test_WT_idx001947 test +glycol COc1cccc(OC)c1O MGALDRRGFNRRVLLGGAAVATSLSLAPEARSDAGPAQAAPGGEVRRIKLYAERLADGQMGYGLEKGRATIPGPLIELNEGDTLHIEFENTMDVRASLHVHGLDYEVSSDGTTLNKSDVEPGGTRTYTWRTHAPGRRSDGTWRAGSAGYWHYHDHVVGTEHGTGGIRKGLYGPVIVRRKGDVLPDATHTIVFNDMLINNRPAHSGPNFEATVGDRVEFVMITHGEYYHTFHMHGHRWADNRTGMLTGPDDPSQVVDNKIVGPADSFGFQVIAGEGVGAGAWMYHCHVQSHSDLGMVGLFLVKKTDGTIPGYEPHEHSGQRAEHHH test_MD_idx000399 test +alpha-ketovaline Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 MAEAASCARKGTKYAEGTQPFTVLIEGNIGSGKTTYLNHFEKYKNDICLLTEPVEKWRNVNGVNLLELMYKDPKKWAMPFQSYATLTRLQSHTAPTNKKLKIMERSIFSDRYCFVENMRRNGSLEQGMYNTLEEWYKFIEESIHVQADLIIYLRTSPEVAYERIRQRARSEESCVPLKYLQELHELHEDWLIHQRRPQSCKVLVLDADLNLENIGTEYQRSESSIFDAISSNQQPSPVLVSPSKRQRVAR test_MD_idx005901 test +vanillate CC(C)=CCC/C(C)=C/COP(=O)(O)OP(=O)(O)O MATAAGPIATNNSPQNSNAYRTPIAPSVPITHKWSIAEDLTCISNPSKHNNPQTGYRSFSDELYVKYEEKLEDVRKALREVEENPLEGLVMIDALQRLGIDYHFRGEIGAFLQKQQIISSTPDGYPEHGLYEVSTLFRFLRQEGHNVTADVFNNFKDKEGRFRSELSTDIRGLMSLYEASQLRIEGEDILDQAADFSSQLLGRWTKDPNHHEARLVSNTLTHPYHKSLATFMGQKLSYMNCKGPNWDGVDNLQELAKMDLTIVQSIHQKEVFQVSQWWKDTGLANELKLARNQPLKWYMWPMAALTDPRFSEERVELTKPISFIYIIDDIFDVYGTIEELTLFTDAVNRWELSAVEQLPDYMKVCFKALYDVTNEIAYKIYKKHGQNPIDSLQKTWASLCNAFLVEAKWFASGHLPNAEEYLKNGIISSGVHVVLAHMFFLLGDGITQESVDLVDDYPGISTSIATILRLSDDLGSAKDEDQDGYDGSYIECYMKEHKGSSVDSAREEVIRMISEAWKCLNKECLSPNPFSESFRIGSLNMARMIPMMYSYDDNHNLPILEEHMKAMIYNTSL test_WT_idx013150 test +2,3-hexanedione N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 VLVGSGMIGGVMATLIVQKNLGDVVMFDVVKNMPQGKALDTSHSNVMAYSNCKVTGSNSYDDLKGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNLCPNAFIIVVTNPVDVMVQLLFEHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNALIVGAHGNKMVLLKRYITVGGIPLQEFINNKKITDEEVEGIFDRTVNTALEIVNLLASPYVAPAAAIIEMAESYLKDIKKVLVCSTLLEGQYGHSNIFGGTPLVIGGTGVEQVIELQLNAEEKTKFDEAV test_WT_idx000589 test +ethanol C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO MAFMKKYLLPILGLFMAYYYYSANEEFRPEMLQGKKVIVTGASKGIGREMAYHLAKMGAHVVVTARSKETLQKVVSHCLELGAASAHYIAGTMEDMTFAEQFVAQAGKLMGGLDMLILNHITNTSLNLFHDDIHHVRKSMEVNFLSYVVLTVAALPMLKQSNGSIVVVSSLAGKVAYPMVAAYSASKFALDGFFSSIRKEYSVSRVNVSITLCVLGLIDTETAMKAVSGIVHMQAAPKEECALEIIKGGALRQEEVYYDSSLWTTLLIRNPCRKILEFLYSTSYNMDRFINK test_WT_idx000314 test +glycerate 3-phosphate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MAALRQPQVAELLAEARRAFREEFGAEPELAVSAPGRVNLIGEHTDYNQGLVLPMALELMTVLVGSPRKDGLVSLLTTSEGADEPQRLQFPLPTAQRSLEPGTPRWANYVKGVIQYYPAAPLPGFSAVVVSSVPLGGGLSSSASLEVATYTFLQQLCPDSGTIAARAQVCQQAEHSFAGMPCGIMDQFISLMGQKGHALLIDCRSLETSLVPLSDPKLAVLITNSNVRHSLASSEYPVRRRQCSEVARALGKESLREVQLEELEAARDLVSKEGFRRARHVVGEIRRTAQAAAALRRGDYRAFGRLMVESHRSLRDDYEVSCPELDQLVEAALAVPGVYGSRMTGGGFGGCTVTLLEASAAPHAMRHIQEHYGGTATFYLSQAADGAKVLCL test_MD_idx006112 test +mn2+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MTIRVGINGFGRIGRNFFRAVLERSDDLEVVAVNDLTDNKTLSTLLKFDSIMGRLGQEVEYDDDSITVGGKRIAVYAERDPKNLDWAAHNVDIVIESTGFFTDANAAKAHIEAGAKKVIISAPASNEDATFVYGVNHESYDPENHNVISGASCTTNCLAPMAKVLNDKFGIENGLMTTVHAYTGDQRLHDAPHRDLRRARAAAVNIVPTSTGAAKAVALVLPELKGKLDGYALRVPVITGSATDLTFNTKSEVTVESINAAIKEAAVGEFGETLAYSEEPLVSTDIVHDSHGSIFDAGLTKVSGNTVKVVSWYDNEWGYTCQLLRLTELVASKL test_WT_idx007085 test +nadh N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MDLSAASHRIPLSDGNSIPIIGLGTYSEPKSTPKGACATSVKVAIDTGYRHIDGAYIYQNEHEVGEAIREKIAEGKVRREDIFYCGKLWATNHVPEMVRPTLERTLRVLQLDYVDLYIIEVPMAFKPGDEIYPRDENGKWLYHKSNLCATWEAMEACKDAGLVKSLGVSNFNRRQLELILNKPGLKHKPVSNQVECHPYFTQPKLLKFCQQHDIVITAYSPLGTSRNPIWVNVSSPPLLKDALLNSLGKRYNKTAAQIVLRFNIQRGVVVIPKSFNLERIKENFQIFDFSLTEEEMKDIEALNKNVRFVELLMWRDHPEYPFHDEY test_WT_idx001636 test +nad+ CC(O)=N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(=N)nc3O)[C@H](O)[C@@H]2O)(C(=O)O)C[C@@H]1O MIHTNLKKKFSCCVLVFLLFAVICVWKEKKKGSYYDSFKLQTKEFQVLKSLGKLAMGSDSQSVSSSSTQDPHRGRQTLGSLRGLAKAKPEASFQVWNKDSSSKNLIPRLQKIWKNYLSMNKYKVSYKGPGPGIKFSAEALRCHLRDHVNVSMVEVTDFPFNTSEWEGYLPKESIRTKAGPWGRCAVVSSAGSLKSSQLGREIDDHDAVLRFNGAPTANFQQDVGTKTTIRLMNSQLVTTEKRFLKDSLYNEGILIVWDPSVYHSDIPKWYQNPDYNFFNNYKTYRKLHPNQPFYILKPQMPWELWDILQEISPEEIQPNPPSSGMLGIIIMMTLCDQVDIYEFLPSKRKTDVCYYYQKFFDSACTMGAYHPLLYEKNLVKHLNQGTDEDIYLLGKATLPGFRTIHC test_WT_idx002334 test +diphosphate C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MTERTASRPSGPGRRGSTRERYLFIRLLEACNADCFFCDFALSRDTFRFSLEDFDELLPRAVEAGVGYIRFTGGEPLMHTDVAELVRRGTDAGMKMSIITNGMMLPRQIERLADAGLAQIIVSLDGGSAATHDVYRRSPGMFDNGLRGLRAAARLGVLPRVNSVVGPHNYTEMPQLQRVLTEAGVRQWELSALKLERAISYPDPDHVRALCDPVYDADPEHMLVPLGKRFYGDTPEEQELYFSDSVTPRASAPLCHVVDDVIYLDGKYGRAYACSCLPHREGDDEPGGAPLREDGVIRLDTPAFRTHADFFRTEGPCVCNGCSTTAAGYSDDIARLGGVRPWQY test_MD_idx007940 test +reduced glutathione O=C(O)[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O MSVSPAAPASGIRRPCYLVLSAHDFRTPRRANIHFITDQLALRGTTRFFSLRYSRLSRMKGDMRLPLDDTANTVVSHNGVDCYLWRTTVHPFNTRRSWLRPVEDAMFRWYAAHPPKQLLDWMRESDVIVFESGIAVAFIELAKRVNPAAKLVYRASDGLSTINVASYIEREFDRVAPTLDVIALVSPAMAAAVASRDNVFHVGHGVDHNLDQLGDPSPYAEGIHAVAVGSMLFDPEFFVVASKAFPQVTFHVIGSGMGRHPGYGDNVIVYGEMKHAQTIGYIKHARFGIAPYASEQVPVYLADSSMKLLQYDFFGLPAVCPNAVVGPYKSRFGYTPGNADSVIAAITQALEAPRVRYRQCLNWSDTTDRVLDPRAYPETRLYPHPPTAAPQLSSEAALSH test_MD_idx005323 test +1-pyrroline-2-carboxylate N[C@H](Cc1ccccc1)C(=O)O MAKIVVIGAGVAGLTTALQLLRKGHEVTIVSEFTPGDLSIGYTSPWAGANWLTFYDGGKLADYDAVSYPILRELARSSPEAGIRLISQRSHVLKRDLPKLEVAMSAICQRNPWFKNTVDSFEIIEDRSRIVHDDVAYLVEFRSVCIHTGVYLNWLMSQCLSLGATVVKRRVNHIKDANLLHSSGSRPDVIVNCSGLFARFLGGVEDKKMYPIRGQVVLVRNSLPFMASFSSTPEKENEDEALYIMTRFDGTSIIGGCSQPNNWSSEPDPSLTHRILSRALDRFPELTKDGPLDIVRECVGHRPGREGGPRVELEKIPGVGFVVHNYGAAGAGYQSSYGMADEAVSYVERALTRPNL test_MD_idx004544 test +acetyl-coa O=C/C=C/c1ccc(O)cc1 MGSVEGERTTVGWAARDPSGTLSPYTFNLRNTGPDDVYIKVHYCGICHSDLHQIKNDLGMSNYPMVPGHEVVGEVIEVGSNVTKFKVGEVVGAGLIVGSCRNCRACKSDIEQYCAKKIWNCNDVYTDGKPTQGGFAETMVVNQNFVVKIPEGMSPEQVAPLLCAGVTVYSPLSHFGLKESGLRGGILGLGGVGHMGVKIAKAMGHNVTVISSSEKKKQEALEHLGADDYVVSSDETQMQKIADSLDYIIDTVPVGHPLEPYLSLLKVDGKLILMGVINTPLQFVSPMVMLGRKTITGSFIGSIKETEEMLGFWKEKGLSSMIEVVKMDYINKAFERLEKNDVRYRFVVDVAGSKLDQ test_WT_idx005034 test +d-alanine N[C@H](CC(=O)O)C(=O)O MPPSDPIIVLGAGVIGLTTAVRLLEAHLGANVHILADHWPSDALDAQYASTIAGAHHLSFADDGDARQRRWDMRTFDVLYDEWKAVGERTGLMALTQTEMWEGATSHLAVYEGNPDFRVLDPRTAPCSNITHMVSFTSLTIAPTVYLAALEARVRDLGAKLHRAHVPSLGALRTDPALLALYTRPPAAVFVCAGLGARHLVPAPEAAALFPTRGQVVVVRAPWMRAGFTRQVGSLGGGEGGTKTYIIPRCNGEVVLGGTMEQGDWTPYPRDETVTDILTRALQICPDIAPPYARSWPKDDQVAALRSIVVRDAVGFRPSRAGGARVALASAAGMRVVYNYGHGGAGWQSCWGCAEDAVALWAGGAGGARL test_MD_idx004439 test +nadp+ O=C(O)c1ccc(O)cc1 MKTQVAIIGAGPSGLLLGQLLHKAGIDNVILERQTPDYVLGRIRAGVLEQGMVDLLREAGVDRRMARDGLVHEGVEIAFAGQRRRIDLKRLSGGKTVTVYGQTEVTRDLMEAREACGATTVYQAAEVRLHDLQGERPYVTFERDGERLRLDCDYIAGCDGFHGISRQSIPAERLKVFERVYPFGWLGLLADTPPVSHELIYANHPRGFALCSQRSATRSRYYVQVPLSEKVEDWSDERFWTELKARLPSEVAEKLVTGPSLEKSIAPLRSFVVEPMQHGRLFLAGDAAHIVPPAGAKGLNLAASDVSTLYRLLLKAYREGRGELLERYSAICLRRIWKAERFSWWMTSVLHRFPDTDAFSQRIQQTELEYYLGSEAGLATIAENFVGLPYEEIE test_MD_idx003657 test +4-coumaroyl-coa N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(O)=NCCCCNCCCN=C(O)CN=C(O)[C@H](CS)N=C(O)CC[C@H](N)C(=O)O)C(=O)O MAEPQPPSGGLTDEAALSCCSDADPSTKDFLLQQTMLRVKDPKKSLDFYTRVLGMTLIQKCDFPIMKFSLYFLAYEDKNDIPKEKDEKIAWALSRKATLELTHNWGTEDDETQSYHNGNSDPRGFGHIGIAVPDVYSACKRFEELGVKFVKKPDDGKMKGLAFIQDPDGYWIEILNPNKMATLM test_WT_idx013330 test +3alpha,7alpha-dihydroxy-5beta-cholestane C=C(C)[C@@H]1CC=C2[C@H](O)CC[C@@H](C)[C@@]2(C)C1 MQFFSLVSIFLFLSFLFLLRKWKNSNSQSKKLPPGPWKIPILGSMLHMIGGEPHHVLRDLAKKYGPLMHLQLGEISAVVVTSRDMAKEVLKTHDVVFASRPKIVAMDIICYNQSDIAFSPYGDHWRQMRKICVMELLNAKNVRSFSSIRRDEVVRLIDSIRSDSSSGELVNFTQRIIWFASSMTCRSAFGQVLKGQDIFAKKIREVIGLAEGFDVVDIFPTYKFLHVLSGMKRKLLNAHLKVDAIVEDVINEHKKNLAAGKSNGALGGEDLIDVLLRLMNDTSLQFPITNDNIKAVIVDMFAAGTETSSTTTVWAMAEMMKNPSVFTKAQAEVREAFRDKVSFDENDVEELKYLKLVIKETLRLHPPSPLLVPRECREDTDINGYTIPAKTKVMVNVWALGRDPKYWDDAESFKPERFEQCSVDFFGNNFEFLPFGGGRRICPGMSFGLANLYLPLAQLLYHFDWKLPTGIMPRDLDLTELSGITAARKGGLYLNATPYQPSRE test_MD_idx003717 test +2-mercaptoethanol COC(=O)C(=O)c1ccccc1Cl MDIDRLFSVKGMNAVVLGASSGIGKAIAEMFSEMGGKVVLSDIDEEGLKRLSDSLRSRGHEVNHMKCDITDLNQVKKLVNFSLSVYGNVDALYVTPSINVRKSIENYTYEDFEKVINVNLKGNFMVVKEFLSVMKNNKGGGSVVLFSSIRGTVVEPGQSVYAMTKAGIIQLAKVAAAEYGKYNIRVNVIAPGVVDTPLTRQIKSDPEWFKAYTEKTILKRWATPEEIANVALFLAMPASSYITGTVIYVDGGWTAIDGRYDPKV test_WT_idx004810 test +nadp+ Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 MRFSAVSRHHRGASIDPMTFSEATTPDALTPDAHTPRLLTCDVLYTGMGGAQSPGGVVVVGETVAAAGHPDELRRQYPHAAEERAGAVIAPPPVNAHTHLDMSAYEFQALPYFQWIPEVVIRGRHLRGVAAAQAGADTLTRLGAGGVGDIVWAPEVMDALLAREDLSGTLYFEVLNPFPDKADEVFAAARTHLERWRRLERPGLRLGLSPHTPFTVSHRLMRLLSDYAAGEGLPLQIHVAEHPTELEMFRTGGGPLWDNRMPALYPHTLAEVIGREPGPDLTPVRYLDELGVLAARPTLVHMVNVTPDDIARVARAGCAVVTCPRSNHHLECGTFDWPAFAAAGVEVALGTDSVASGETLNVREEVTFARQLYPGLDPRVLVRAAVKGGQRVVGGRTPFLRRGETWQEGFRWELSRDL test_WT_idx012237 test +cellotetraose OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O MSVAYNPQTKQFHLRAGKASYVMQLFRSGYLAHVYWGKAVRDVRGARAFPRLDRAFSPNPDPSDRTFSLDTLLQEYPAYGNTDFRAPAYQVQLENGSTVTDLRYKTHRIYKGKPRLNGLPATYVEHEQEAETLEIVLGDALIGLEVTLQYTAYEKWNVITRSARFENKGGERLKLLRALSMSVDFPTADYDWIHLPGAWGRERWIERRPLVTGVQAAESRRGASSHQQNPFIALVAKNADEHQGEVYGFSFVYSGNFLAQIEVDQFGTARVSMGINPFDFTWLLQPGESFQTPEVVMVYSDQGLNGMSQTYHELYRTRLARGAFRDRERPILINNAEATYFDFNEEKIVNIARTAAELGIELVVLDDGWFGERDDDRRSLGDWIVNRRKLPNGLDGLAKQVNELGLQFGLWVEPEMVSPNSELYRKHPDWCLHVPNRPRSEGRNQLVLDYSREDVCDYIIETISNVLASAPITYVKWDMNRHMTEIGSSALPPERQRETAHRYMLGLYRVMDEITSRFPHILFESCSGGGGRFDPGMLYYMPQTWTSDNTDAVSRLKIQYGTSLVYPISAMGAHVSAVPNHQVGRVASLKTRGHVAMSGNFGYELDITKLTETEKQMMKQQVAFYKDVRRLVQFGTFYRLLSPFEGNEAAWMFVSADRSEALVAYFRVLAEANAPLSYLRLKGLDSNQDYEIEGLGVYGGDELMYAGVALPYRSSDFISMMWRLKAVQQ test_MD_idx006980 test +pyruvate O=C(O)c1cc(O)nc(=O)n1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O MSKATYKERAATHPSPVAAKLFNIMHEKQTNLCASLDVRTTKELLELVEALGPKICLLKTHVDILTDFSMEGTVKPLKALSAKYNFLLFEDRKFADIGNTVKLQYSAGVYRIAEWADITNAHGVVGPGIVSGLKQAAEEVTKEPRGLLMLAELSCKGSLATGEYTKGTVDIAKSDKDFVIGFIAQRDMGGRDEGYDWLIMTPGVGLDDKGDALGAQYRTVDDVVSTGSDIIIVGRGLFAKGRDAKVEGERYRKAGWEAYLRRCGQQN test_MD_idx002045 test +acetate N=C(O)CCCCC1CCSS1 MNSLEKVLYTAIVTATGGRDGSVVSSDNVLNVKLSVPQGLGGPGGSGTNPEQLFAAGYSACFIGALKFVANKEKVDLPAEPRVEGRVGIGEIPGGFGLVVELRIAVSGMERSMLQTLVDKAHRVCPYSNATRGNIDVVLILID test_WT_idx006476 test +beta-d-glucose N=C(O)CC[C@H](N)C(=O)O MKTLSPAVITLLWRQDAAEFYFSRLSHLPWAMLLHSGYADHPYSRFDIVVAEPICTLTTFGKETVVSESEKRTTTTDDPLQVLQQVLDRADIRPTHNEDLPFQGGALGLFGYDLGRRFESLPEIAEQDIVLPDMAVGIYDWALIVDHQRHTVSLLSHNDVNARRAWLESQQFSPQEDFTLTSDWQSNMTREQYGEKFRQVQEYLHSGDCYQVNLAQRFHATYSGDEWQAFLQLNQANRAPFSAFLRLEQGAILSLSPERFILCDNSEIQTRPIKGTLPRLPDPQEDSKQAVKLANSAKDRAENLMIVDLMRNDIGRVAVAGSVKVPELFVVEPFPAVHHLVSTITAQLPEQLHASDLLRAAFPGGSITGAPKVRAMEIIDELEPQRRNAWCGSIGYLSFCGNMDTSITIRTLTAINGQIFCSAGGGIVADSQEEAEYQETFDKVNRILKQLEK test_WT_idx002545 test +imipenem N=C(O)N[C@@H](CC(=O)O)C(=O)O MNYLFKNGRYMNEEGKIVATDLLVQDGKIAKVAENITADNAEVIDVNGKLIAPGLVDVHVHLREPGGEHKETIETGTLAAAKGGFTTICAMPATRPVPDCREHMEDLQNRIKEKAHVNVLPYGAITVRQAGSEMTDFETLKELGAFAFTDDGVGVQDASMMLAAMKRAAKLNMAVVAHCEENTLINKGCVHEGKFSEKHGLNGIPSVCESVHIARDILLAEAADCHYHVCHVSTKGSVRVIRDAKRAGIKVTAEVTPHHLVLCEDDIPSADPNFKMNPPLRGKEDHEALIEGLLDGTIDMIATDHAPHTAEEKAQGIERAPFGITGFETAFPLLYTNLVKKGIITLEQLIQFLTEKPADTFGLEAGRLKEGRTADITIIDLEQEEEIDPTTFLSKGKNTPFAGWKCQGWPVMTIVGGKIAWQKESALV test_MD_idx007409 test +5alpha-androstane-3alpha-ol-17-one [Fe+3] SRLPPATRDKLADEITFFPA test_WT_idx001459 test +rb+ N[C@@H](CC1(C(=O)O)C=CC(O)C=C1)C(=O)[O-] MQTISPAFSCDLKSVIQPNLTAKKARYSHVNGKRVSVRCSYRSESFSFPNGVGSSRADWQSSCAILASKVVSAENSSSVAVVNGHSNGSVDLSLVPSKSQHNGKPGLIQPLTITDLSPAPSHGSTLRVAYQGVPGAYSEAAAGKAYPNSEAIPCDQFDVAFQAVELWIADRAVLPVENSLGGSIHRNYDLLLRHRLHIVGEVQIPVHHCLLALPGVRTDCITRVISHPQALAQTEGSLNKLTPKAAIEAFHDTAAAAEYIAANNLHDTAAVASARAAELYGLQILADGIQDDAGNVTRFLMLARDPIIPRTDRPFKTSIVFAAQEHKGTSVLFKVLSAFAFRNISLTKIESRPHQNCPVRVVGDENVGTSKHFEYTFYVDFEASMAEARAQNALAEVQEYTSFLRVLGSYPMDMTPWSTLPSEDV test_WT_idx004185 test +(2s,3r)-3-hydroxybutane-1,2,3-tricarboxylate CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MNYMMTDNEVFKEGLAGVPAAKSRVSHVDGTDGILEYRGIRIEELAKSSSFIEVAYLLIWGKLPTQAEIEEFEYEIRTHRRIKYHIRDMMKCFPETGHPMDALQTSAAALGLFYARRALDDPKYIRAAVVRLLAKIPTMVAAFHMIREGNDPIQPNDKLDYASNFLYMLTEKEPDPFAAKVFDVCLTLHAEHTMNASTFSARVTASTLTDPYAVVASAVGTLAGPLHGGANEEVLNMLEEIGSVENVRPYVEKCLANKQRIMGFGHRVYKVKDPRAIILQDLAEQLFAKMGHDEYYEIAVELEKVVEEYVGQKGIYPNVDFYSGLVYRKLDIPADLFTPLFAIARVAGWLAHWKEQLSVNKIYRPTQIYIGDHNLSYVPMTERVVSVARNEDPNAII test_WT_idx008598 test +cadaverine NCCCC[C@H](N)C(=O)O MNVIAIMNHMGVYFKEEPIRELHRALERLDFRIVYPNDRDDLLKLIENNSRLCGVIFDWDKYNLELCEEISKMNEYMPLYAFANTYSTLDVSLNDLRMQVRFFEYALGAAEDIANKIKQNTDEYIDTILPPLTKALFKYVREGKYTFCTPGHMGGTAFQKSPVGSIFYDFFGSNTMKSDISISVSELGSLLDHSGPHKEAEEYIARVFNAERSYMVTNGTSTANKIVGMYSAPAGSTVLIDRNCHKSLTHLMMMSDITPIYFRPTRNAYGILGGIPQSEFQHATIAKRVKETPNATWPVHAVITNSTYDGLLYNTDFIKKTLDVKSIHFDSAWVPYTNFSPIYEGKCGMSGGRVEGKVIYETQSTHKLLAAFSQASMIHVKGDVNEETFNEAYMMHTTTSPHYGIVASTETAAAMMRGNAGKRLIDGSIERSIKFRKEIKRLKGESEGWFFDVWQPEHIDGAECWPLRSDSAWHGFKNIDNEHMYLDPIKVTLLTPGMKKDGTMDDFGIPASIVAKYLDEHGIVVEKTGPYNLLFLFSIGIDKTKALSLLRALTDFKRAFDLNLRVKNMLPSLYREDPEFYENMRIQDLAQNIHKLVEHHNLPDLMFRAFEVLPSMVMTPYAAFQKELHGQTEEVYLEEMVGRVNANMILPYPPGVPLVMPGEMITEESRPVLEFLQMLCEIGAHYPGFETDIHGAYRQADGRYTVKVLKEENNK test_WT_idx012605 test +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MYTSFHRIDLPRTIVVGGGVLDKAGGYVSGVAQRGSYVLVVSGPTVSSKYFERLRASLEAEGLTVGLKIIRDATVETAEEVAREALESRIEVVAGLGGGKSIDVAKYASKRAGSVFVSIPTVASHDGITSPFSSLKGFDKPISRPAKAPEAIIIDVDVIAEAPRRYNIAGFGDLIGKYTAVLDWRLAHKLRLEYYGEYAASLALLSAKHVSQYAEEIALGTREGYRVLLEALVSSGVSMCIAGSTRPASGSEHLFAHALHIVARNKPLHGEAVGVGTIMMAYLHGKNWRRIRGLLKTVGAPTNAKELGVEDDEVVEALTIAARIRPERYTILGEKGLTREAAEALARKTGVI test_WT_idx000569 test +6-phosphogluconate CC1=C2N=C(C=C3N=C(C(C)=C4NC(C)(C5N=C1C(C)(CCC(O)=NCC(C)OP(=O)(O)OC1C(CO)OC([n+]6c[nH]c7cc(C)c(C)cc76)C1O)C5CC(=N)O)C(C)(CC(=N)O)C4CCC(=N)[O-])C(C)(CC(=N)O)C3CCC(=N)[O-])C(C)(C)C2CCC(=N)[O-].[Co+3] MFTRRGDQGETDLANRARVGKDSPVVEVQGTIDELNSFIGYALVLSRWDDIRNDLFRIQNDLFVLGEDVSTGGKGRTVTREMIDYLEARVKEMKAEIGKIELFVVPGGSIESASLHMARAVSRRLERRIVAASKLTEINKNVLIYANRLSSILFMHALLSNKRLNIPEKIWSIHRVS test_WT_idx009094 test +dump C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MNEKNIKHSQNFITSKHNIDKIMTNIRLNEHDNIFEIGSGKGHFTLELVQRCNFVTAIEIDHKLCKTTENKLVDHDNFQVLNKDILQFKFPKNQSYKIFGNIPYNISTDIIRKIVFDSIADEIYLIVEYGFAKRLLNTKRSLALFLMAEVDISILSMVPREYFHPAPKVNSSLIRLNRKKSRISHKDKQKYNYFVMKWVNKEYKKIFTKNQFNNSLKHAGIDDLNNISFEQFLSLFNSYKLFNK test_MD_idx004859 test +5,5'-dithio-bis(2-nitrobenzoic acid) CC(=O)C=O MTVQTSKNPQVDIAEDNAFFPSEYSLSQYTSPVSDLDGVDYPKPYRGKHKILVIAADERYLPTDNGKLFSTGNHPIETLLPLYHLHAAGFEFEVATISGLMTKFEYWAMPHKDEKVMPFFEQHKSLFRNPKKLADVVASLNADSEYAAIFVPGGHGALIGLPESQDVAAALQWAIKNDRFVISLCHGPAAFLALRHGDNPLNGYSICAFPDAADKQTPEIGYMPGHLTWYFGEELKKMGMNIINDDITGRVHKDRKLLTGDSPFAANALGKLAAQEMLAAYAG test_WT_idx012957 test +atp OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O MRPSSRFVGALAAAASFLPSALAQNNAAVTFTDPDTGIVFNSWGLANGAPQTQGGFTFGVALPSDALTTDATEFIGYLECASADNQGWCGVSMGGPMTNSLLITAWPHEDNVYTSLRFATGYAMPDVYSGDATITQISSSINATHFKLIFRCQNCLQWTHDGASGGASTSAGVLVLGWVQAFPSPGNPTCPDQITLEQHNNGMGIWGAVMDSNVANPSYTEWAAQATKTVEAECDGPSETDIVGVPVPTGTTFDYIVVGGGAGGIPTADKLSEAGKSVLLIEKGIASTAEHGGTLGPEWLEGNDLTRFDVPGLCNQIWVDSKGIACEDTDQMAGCVLGGGTAVNAGLWFKPYSLDWDYLFPSGWKYRDIQAAIGRVFSRIPGTDAPSTDGKRYYQQGFDVLAGGLSAGGWNKVTANSSPDKKNRTFSNAPFMFSGGERGGPLATYLTSAKKRSNFNLWLNTSVKRVIREGGHVTGVEVEPFRTGGYQGIVNVTAVSGRVVLSAGTFGSAKILLRGGIGPADQLEVVKASKIDGPTMISNASWIPLPVGYNLDDHLNTDTVITHPDVAFYDFYEAWNTPIEADKNSYLSSRTGILAQAAPNIGPMMWEEIKGADGIVRQLQWTARVEGSFDTPNGQAMTISQYLGRGATSRGRMTITPSLTTVVSDVPYLKDPNDKEAVIQGIVNLQNALKNVAGLTWTYPNSSITPREYVDNMVVSPSNRRANHWMGTAKIGTDDGRLAGGSAVVDLNTKVYGTDNLFVVDASIFPGTPTTNPSAYIVTAAEHASQRILGLAAPKPVGKWGQCGGRQWTGSFQCVSGTKCEVVNEWYSQCL test_WT_idx006263 test +l-leucine N[C@H](CCC[C@H](N)C(=O)O)C(=O)O MDKLRVAVVGYGNVGRYALEAVQAAPDMELVGVVRRKVLAATPPELTGVRVVTDISQLEGVQGALLCVPTSSVPEYAEAMLRRGIHTVDSYDIHGDLADLRRRLDPVAREHGAAAVISAGWDPGTDSIIRALLEFMAPKGITYTNFGPGMSMGHSVAVKAIPGVRDALSMTIPAGMGVHKRAVYVELEPGADFAEVERAIKTDPYFVRDETRVTQVESVSALMDVGHGVVMERKGVSGATHNQLFRFEMRINNPALTAQVMVAALRAAARQKPGCYTMIEIPVIDYLPGDREAWIRKLV test_MD_idx004361 test +imipenem CCCCC/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MIIKPRVRGFICVTAHPTGCEANVKKQIDYVTTEGPIANGPKRVLVIGASTGYGLAARITAAFGCGADTLGVFFERPGEEGKPGTSGWYNSAAFHKFAAQKGLYAKSINGDAFSDEIKQLTIDAIKQDLGQVDQVIYSLASPRRTHPKTGEVFNSALKPIGNAVNLRGLDTDKEVIKESVLQPATQSEIDSTVAVMGGEDWQMWIDALLDAGVLAEGAQTTAFTYLGEKITHDIYWNGSIGAAKKDLDQKVLAIRESLAAHGGGDARVSVLKAVVTQASSAIPMMPLYLSLLFKVMKEKGTHEGCIEQVYSLYKDSLCGDSPHMDQEGRLRADYKELDPEVQNQVQQLWDQVTNDNIYQLTDFVGYKSEFLNLFGFGIDGVDYDADVNPDVKIPNLIQG test_WT_idx007425 test +1-chloro-2,4-dinitrobenzene N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MESNGVPMITLSSGIRMPALGMGTVETMEKGTEREKLAFLKAIEVGYRHFDTAAAYQTEECLGEAIAEALQLGLIKSRDELFITSKLWCADAHADLVLPALQNSLRNLKLDYLDLYLIHHPVSLKPGKFVNEIPKDHILPMDYKSVWAAMEECQTLGFTRAIGVCNFSCKKLQELMATANSPPVVNQVEMSPTLHQKNLREYCKANNIMITAHSVLGAVGAAWGTKAVMHSKVLHQIAVARGKSVAQVSMRWVYQQGASLVVKSFNEARMKENLKIFDWELTAEDMEKISEIPQSRTSSAAFLLSPTGPFKTEEEFWDEKD test_WT_idx005340 test +quercetin 7-o-beta-d-glucoside O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 MKLLVVLSLVAVACNASIVRQQRRFPDDFLFGTATASYQIEGAWDEDGKGENIWDYMVHNTPEVIRDLSNGDIAADSYHNYKRDVEMMRELGLDAYRFSLSWARILPTGMANEVNPAGIAFYNNYIDEMLKYNITPLITLYHWDLPQKLQELGGFANPLISDWFEDYARVVFENFGDRVKMFITFNEPREICFEGYGSATAAPILNATAMGAYLCAKNLVTAHAKAYYLYDREFRPVQGGQCGITISVNWFGPATPTPEDEMAAELRRQGEWGIYAHPIFSAEGGFPKELSDKIAEKSAQQGYPWSRLPEFTEEEKAFVRGTSDLIGVNHYTAFLVSATERKGPYPVPSLLDDVDTGSWADDSWLKSASAWLTLAPNSIHTALTHLNNLYNKPVFYITENGWSTDESRENSLIDDDRIQYYRASMESLLNCLDDGINLKGYMAWSLMDNFEWMEGYIERFGLYEVDFSDPARTRTPRKAAFVYKHIIKHRVVDYEYEPETMVMTIDEGH test_MD_idx006922 test +5alpha-androstane-3,17-dione N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MASNMLSIANPSLRVYNKGFSEFSGLHTSSLPFGRKGSDDLMAFVSFQTNAVGGKRSSQNGVVEAKLKVAINGFGRIGRNFLRCWHGRKDSPLDVVVINDTGGVKQASHLLKYDSILGTFDADVKTAGDSAISVDGKVIKVVSDRNPVNLPWGDMGIDLVIEGTGVFVDRDGAGKHLQAGAKKVLITAPGKGDIPTYVVGVNEEGYTHADTIISNASCTTNCLAPFVKVLDQKFGIIKGTMTTTHSYTGDQRLLDASHRDLRRARAACLNIVPTSTGAAKAVALVLPNLKGKLNGIALRVPTPNVSVVDLVVQVSKKTFAEEVNAAFRESADNELKGILSVCDEPLVSIDFRCTDVSSTIDSSLTMVMGDDMVKVIAWYDNEWGYSQRVVDLADIVANKWQ test_WT_idx001514 test +nad+ CSCC[C@H](N)C(=O)O ADDKNPLEECFREDDYEEFLEIAKNGLKKTSNPKHIVYPVKPSEQLYEESLRDQLPTSMHRYPSMIQKIFFAGEYTANAHGWIDSTIK test_WT_idx001813 test +s-adenosyl-l-methionine C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MSGADRSPNAGAAPDSAPGQAAVASAYQRFEPRAYLRNNYAPPRGDLCNPNGVGPWALRCLAQTFATGEVSGRTLIDIGSGPTVYQLLSACSHFEDITMTDFLEVNRQELGRWLQEEPGAFNWSMYSQHACLIEGKGECWQDKERQLRARVKRVLPIDVHQPQPLGAGSPAPLPADALVSAFCLEAVSPDLASFQRALDHITTLLRPGGHLLLIGALEESWYLAGEARLTVVPVSEEEVREALVRSGYKVRDLRTYIMPAHLQTGVDDVKGVFFAWAQKVGL test_MD_idx004884 test +2-keto-3-deoxy-d-galactonate OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O MEVKILSKKLIKPSSPTPSHLRHLTLTPVDRLAPPIKASNIFYYPAKGSNPAVDVERRNRLETSLSEILTRFYPLAGRYVRESHSVDCNDEGVEYLEAEVEGKLSRLLSRRNEVIEQVIQLAGGEFTNSLASVQVTVFACGGVTIGVRIRHSVVDGFTAAHFSSAWATASRESMDKVIWPSFDLASFLPVKDLPMVKPRPPPKIFGADKVMTRRFIFDGANISSLKAAACDPSFKREPSRVEAVTALIWRALMVVSRAKHGRLRTSLASHAMNLREKIVPPLPGICCGNLYTEVPATFMADSGKTELPNLKDLVGLLREVKFKESVSREDVLLTVIKSTNELHEALGKEDIDVYNFTSWCRFPFYGNDFGWGNPAWMTRCHTPVEMISLQDTECGDGIEAWVTLEKKDMLQFQQDGDIVSFSSNGAP test_WT_idx008294 test +isocitrate C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MRMLSRNATFNSHGQDSSYFLGWQEYEKNPYHEVHNTNGIIQMGLAENQLCFDLLESWLAKNPEAAAFKKNGESIFAELALFQDYHGLPAFKKAMVDFMAEIRGNKVTFDPNHLVLTAGATSANETFIFCLADPGEAVLIPTPYYPGFDRDLKWRTGVEIVPIHCTSSNGFQITETALEEAYQEAEKRNLRVKGVLVTNPSNPLGTTMTRNELYLLLSFVEDKGIHLISDEIFSGTAFSSPSFISVMEVLKDRNCDENSEVWQRVHVVYSLSKDLGLPGFRVGAIYSNDDMVVAAATKMSSFGLVSSQTQHLLSAMLSDKKLTKNYIAENHKRLKQRQKKLVSGLQKSGISCLNGNAGLFCWVDMRHLLRSNTFEAEMELWKKIVYEVHLNISPGSSCHCTEPGWFRVCFANLPERTLDLAMQRLKAFVGEYYNVPEVNGGSQSSHLSHSRRQSLTKWVSRLSFDDRGPIPGR test_MD_idx002245 test +l-malate N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 MPMLLPHPHQHFLKGLLRAPFRCYHFIFHSSTHLGSGIPCAQPFNSLGLHCTKWMLLSDGLKRKLCVQTTLKDHTEGLSDKEQRFVDKLYTGLIQGQRACLAEAITLVESTHSRKKELAQVLLQKVLLYHREQEQSNKGKPLAFRVGLSGPPGAGKSTFIEYFGKMLTERGHKLSVLAVDPSSCTSGGSLLGDKTRMTELSRDMNACIRPSPTRGTLGGVTRTTNEAILLCEGAGYDIILIETVGVGQSEFAVADMVDMFVLLLPPAGGDELQGIKRGIIEMADLVAVTKSDGDLIVPARRIQAEYVSALKLLRKRSQVWKPKVIRISARSGEGISEMWDKMKDFQDLMLASGELTAKRRKQQKVWMWNLIQESVLEHFRTHPTVREQIPLLEQKVLIGALSPGLAADFLLKAFKSRD test_MD_idx002008 test +l-homocysteine [Fe+2] MTQKLAVVLFNLGGPDGPDAVRPFLFNLFRDPAIIGAPALIRYPLAALISTTREKSAKANYAIMGGGSPLLPETEKQARALEAALALAMPGVEAKCFIAMRYWHPLTDETARQVAAFAPDQVVLLPLYPQFSTTTTGSSLKAWKKTYKGSGVQTTVGCYPTEGGLIEAHARMIRESWEKAGSPTNIRLLFSAHGLPEKVILAGDPYQKQVEATAAAVAAHLPPQIEWTVCYQSRVGPLKWIGPSTDDEIRRAGGEDKGVMITPIAFVSEHVETLVELDHEYAELAEEVGAAPYLRVSALGTAPEFIDGLAKAVRDSVGKAPGTVSSACGWRCGADWSKCPSREGASA test_MD_idx008544 test +lactose CCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MDQTPIRVLLAKVGLDGHDRGVKVVARALRDAGMDVIYSGLHRTPEEVVNTAIQEDVDVLGVSLLSGVQLTVFPKIFKLLDERGAGDLIVIAGGVMPDEDAAAIRKLGVREVLLQDTPPQAIIDSIRSLVAARGAR test_WT_idx013736 test +indole-3-acetaldehyde N=C(N)NCCC[C@H](N)C(=O)O MEEKEILWNEAKAFIAACYQELGKEEEVKDRLADIKSEIDLTGSYVHTKEELEHGAKMAWRNSNRCIGRLFWNSLNVIDRRDVRTKEEVRDALFHHIETATNNGKIRPTITIFPPEEKGEKQVEIWNHQLIRYAGYESDGERIGDPASCSLTAACEELGWRGERTDFDLLPLIFRMKGDEQPVWYELPRSLVIEVPITHPDIEAFSDLELKWYGVPIISDMKLEVGGIHYNAAPFNGWYMGTEIGARNLADEKRYDKLKKVASVIGIAADYNTDLWKDQALVELNKAVLHSYKKQGVSIVDHHTAASQFKRFEEQEEEAGRKLTGDWTWLIPPISPAATHIFHRSYDNSIVKPNYFYQDKPYE test_WT_idx001406 test +glycerol N=c1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(O)n1 MPDVDWNMLRGNATQAAAGAYVPYSRFAVGAAALVDDGRVVTGCNVENVSYGLTLCAECAVVCALHSTGGGRLLALACVDGHGSVLMPCGRCRQVLLEHGGSELLIDHPVRPRRLGDLLPDAFGLDDLPRERR test_WT_idx012248 test +ampicillin N[C@H](Cc1ccc(O)cc1)C(=O)O MRDCGRAVVVGCGVIGLSAALVLRERGFGVRVVAREPPERTTSAVAAAVWYPYRAYPEDRVLRWGARTYEVFRGLAADPRSGVRLREGVELLRRTSTGEPWWRGAVSGFRRCRREELPPGCRGGYRFVAPVAEMPAYLAYLLGRFREAGGELELREVSSLEEVAGGADVAVNCSGAGARKLVGDPAVFPIRGQVLRVANPGLERFMLDEENPEGLTYIVPRTEDCVLGGTAEEGSWSTRPDPVTAYSILHRCTALEPRLQGAPVLEHRAGLRPGRPEVRLERTTLPDGTPCIHNYGHGGSGVTLSWGCAEEAAELAAAALDRNP test_WT_idx007663 test +d-aspartate N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MGSSVEQNILVTGGAGFIGTHTVVQLLNQGFKVTIIDNLDNSVVEAVHRVRELVGPDLSTKLEFNLGDLRNKGDIEKLFSNQRFDAVIHFAGLKAVGESVGNPRRYFDNNLVGTINLYETMAKYNCKMMVFSSSATVYGQPEIVPCVEDFELQAMNPYGRTKLFLEEIARDIHAAEPEWKIILLRYFNPVGAHESGRIGEDPKGIPNNLMPYIQQVAVGRLPELNVFGHDYPTMDGSAVRDYIHVMDLADGHVAALNKLFSDSKIGCTAYNLGTGQGTSVLEMVSSFEKASGKKIPIKLCPRRAGDATAVYASTQKAEKELGWKAKYGVDEMCRDQWNWANKNPWGFQKKP test_WT_idx004334 test +n1-acetylspermidine CCCCCCCCCCCCC/C=C/C=O MRSIAARSSHAGAGLEQEGVMDLEEGVRQLYPYAAEFGALHEFPERGMPRERLLEELRSMAVREDRKWESGRCSGTMYCGDHEHYAFLNEAYGLFSHVNALQRDLCPSMNRMESEIVAMTVALLHGEAVQRHDGAHRACGALSLGGTESILNATLAYREKARAERGIERPRMIWPASAHPAFRKAAHLFGFDVTVAPIDPVTMQVDADFVRDAVDANTVMLVGSACNYPYGTIDPIGALSAIAVEKDVWLHVDGCLGGWMLPWGEALGYPDIPAFDFRLPGVTSISADTHKFGYGPKGGSVLAWRDASFRRHQYFLMTDWVGGVYGSPGLTGSRSGGLIAATWAALRSLGREGYLARAKAIFETAFDMQAAVRAIPELRVLGKPTFCFAFTSDAFDIYHVNDFMRQRGWRFNGLQHPDALHMCVTGPQTQPGVAERFRQDLGEAVEHARHRAHARPQSSGVYGGDAAGLDLRDDARARAFFTQVLDLFTDCPL test_WT_idx012801 test +n(omega)-(l-arginino)succinate O=C(O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MTPFMTEDFLLDTEFARRLYHDYAKDQPIFDYHCHLPPQQIAEDYRFKNLYDIWLKGDHYKWRAMRTNGVAERLCTGDASDREKFDAWAATVPHTIGNPLYHWTHLELRRPFGITGKLLSPSTADEIWNECNELLAQDNFSARGIMQQMNVKMVGTTDDPIDSLEHHAEIAKDGSFTIKVLPSWRPDKAFNIEQATFNDYMAKLGEVSDTDIRRFADLQTALTKRLDHFAAHGCKVSDHALDVVMFAEANEAELDSILARRLAGETLSEHEVAQFKTAVLVFLGAEYARRGWVQQYHIGALRNNNLRQFKLLGPDVGFDSINDRPMAEELSKLLSKQNEENLLPKTILYCLNPRDNEVLGTMIGNFQGEGMPGKMQFGSGFWFNDQKDGMERQMTQLAQLGLLSRFVGMLTDSRSFLSYTRHEYFRRILCQMIGRWVEAGEAPADINLLGEMVKNICFNNARDYFAIELN test_MD_idx008755 test +4-coumaroyl-coa N[C@@H](CSCSC[C@H](N)C(=O)O)C(=O)O MASKQNDKDGAVRRDASFECGVKAGDWLPGFTPREETVYVHGGVEPDPLTGAILPPIYQNTTFVQESVENYLSKGFSYSRTSNPTVLSLEKKIAEIEGGFGACCFATGMAATVTIFSAFLAPGDHCLVTNCSYGGTNRCARLHFSKYNIDFEFIDFRDPTNVEKAIRPQTKVVFSESPCNPTLYLADIEAISQICKEKKVLHVCDSTFATPYMMRPLDLGADIVVQSTTKYYDGHNCTLGGAVISSTKEIHDKVFFLRNVMGNIMSAQTAFYTLLTLKTLPIRVEKQSANAQKIAEFLSKHHKVEHVIYPGIPSFPQKELALKQHKNVHGGMLAFEVKGGTEAGIRMMNHVPRPWSLCENLGACESIITCPAVFTHANMLREDRLKVGITDGFIRVSVGIEDVNDLIDGLDYALSKA test_WT_idx013267 test +atp N=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(O)n1 MSAPKPFVIGIAGGTASGKTTLAQALARTLGERVALLPMDHYYKDLGHLPLEERLRVNYDHPDAFDLALYLEHAQALLRGLPVEMPVYDFRAMTRSPRRTPVRPAPVVILEGILVLYPKELRDLMDLKVFVDADADERFIRRLKRDVLERGRSLEGVVAQYLEQVKPMHLHFVEPTKRYADVIVPRGGQNPVALEMLAAKALARLARMGAA test_MD_idx006104 test +trans-1,2-dihydrobenzene-1,2-diol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAILSSMFNPSPPQGFCKKNIIKILKSLSMQNVLIVGVGFMGGSFAKSLRRSGFKGKIYGYDINPESISKAVDLGIIDEGTTSIAKVEDFSPDFVMLSSPVRTFREIAKKLSYILSEDATVTDQGAVKGKLVYDLENILGKRFVGGHPIAGTEKSGVEYSLDNLYEGKKVILTPTKKTDKKRLKLVKRVWEDVGGVVEYMSPELHDYVFGVVSHLPHAVAFALVDTLIHMSTPEVDLFKYPGGGFKDFTRIAKSDPIMWRDIFLENKENVMKAIEGFEKSLNHLKELIVREAEEELVEYLKEVKIKRMEID test_MD_idx004147 test +kaempferol O=Cc1ccccc1 MSIKLNSGYEMPLVGFGCWKVDNATCADTVYNAIKVGYRLFDAAMDYGNCKEIGEGINRALDEGLVARDELFITSKLWNSYHDPKNVELALKKVLSDMKLDYIDLFLIHFPIAFKFVPFEEKYPPAFYCGDGDNFHYEDVPLLETWKAMEKLTKGGKAKSIGISNFSAALIYDLLRGAEIKPAVLQIEHHPYLQQPRLIEYVQSQGIAITAYSSFGPQSFLELKHSKALDTPTLFEHKTITSIADKYKKTPAQVLLRWASQRDIAIIPKSNNPDRLLQNLEVNDFNLSKEDFDEISKLDQDLRFNNPWDWDTKNRIPIFA test_WT_idx005181 test +3-hydroxyphenylacetyl-coa CCCCCCC1CCCC(=O)O1 MRIPLVGKDSIESKDIGFTLIHEHLRVFSEAVRQQWPHLYNEDEEFRNAVNEVKRAMQFGVKTIVDPTVMGLGRDIRFMEKVVKATGINLVAGTGIYIYIDLPFYFLNRSIDEIADLFIHDIKEGIQGTLNKAGFVKIAADEPGITKDVEKVIRAAAIANKETKVPIITHSNAHNNTGLEQQRILTEEGVDPGKILIGHLGDTDNIDYIKKIADKGSFIGLDRYGLDLFLPVDKRNETTLRLIKDGYSDKIMISHDYCCTIDVGTAKPEYKPKLAPRWSITLIFEDTIPFLKRNGVNEEVIATIFKENPKKFFS test_MD_idx006608 test +homoisocitrate S MSKIYEDNSLTIGHTPLVRLNRIGNGRILAKVESRNPSFSVKCRIGANMIWDAEKRGVLKPGVELVEPTSGNTGIALAYVAAARGYKLTLTMPETMSIERRKLLKALGANLVLTEGAKGMKGAIQKAEEIVASDPQKYLLLQQFSNPANPEIHEKTTGPEIWEDTDGQVDVFISGVGTGGTLTGVTRYIKGTKGKTDLITVAVEPTDSPVIAQALAGEEIKPGPHKIQGIGAGFIPGNLDLKLIDKVVGITNEEAISTARRLMEEEGILAGISSGAAVAAALKLQEDESFTNKNIVVILPSSGERYLSTALFADLFTEKELQQ test_WT_idx002429 test +atp C[C@H](O)CC[C@H](C)O MKVAVITGASRGIGEAIARALARDGYALALGARSVDRLEKIAHELMQEQGVEVFYHHLDVSKAESVEEFSKKVLERFGDVDVVVANAGLGYFKRLEELSEEEFHEMIEVNLLGVWRTLKAFLDSLKRTGGLALVTTSDVSARLIPYGGGYVSTKWAARALVRTFQIENPDVRFFELRPGAVDTYFGGSKPGKPKEKGYLKPDEIAEAVRCLLKLPKDVRVEELMLRSVYQRPEY test_WT_idx005913 test +n(omega)-(l-arginino)succinate O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O MGQKGWKFQGEQGEFRLEQPEHNSYLYFPLVNEAGMMSAVTPNLHGEITSGHNTFLMEPVSAESLHNSKASRNFWVFIEGYGAWSVSGNSARQNAARFTGEEERSAVEAGFLWHAVTRENEKAGLKARTVSFVPVTDDKIELMRVTLTNTGNAPLKLTPTAAIPLYGRSADDLRDHRHVTSLLHRIFTSEYGIEVQPALSFDERGHRVNKVTYGVFGAEAGGTAPAGFFPVTEDFIGEGGALDWPEAVVANREPDAQAGTAVEGYEAVGALRFAPVELAPGKSVSYVVAMVISGDRIDVGRYAADYLAAGRFDALLEQNRAYWRDKLDTVRFSSGDGEQDLWMKWVTLQPILRRLYGNSFLPYHDYGRGGRGWRDLWQDCLALMVMEPAEVRHLLLNNYAGVRMDGSNATIIGAGPGEFVADRNNIPRVWMDHGAWPLMTTLLYLHQSGDLDLLFQPQSYFRDVFVKRCRERDASWTPEQGNKLLTADGQIYEGTILEHILLQNIVPFFNVGEHGNIKLEGADWNDGLDLAPERGESVAFTAFYASNLMELSELLLELQKRTGKDSLDIAEEMALLLDTLGKPISYDSIQEKRSLLDRYYDAVTPRVSGKKLLLDIRKVAEDLKRKADWAVAHLRGSEWIQSKEGYAWFNGYYNNDGERVEGDHPDGVRMTLTGQVFAIMGGVATDEQTEKISQAVNRYLKDERIGYRLNSRFGGIQQNLGRAFGFAFGHKENGAMFSHMTVMYANALYKRGFVQEGFEVLDSIYRLSADFENSRIYPGVPEYINERGRGMYTYLTGSASWLLLTQLTEVYGVKGRFGDLRLEPKLVQAQFDGSGEAAVETLFAGRMLRVVYRNPQAAEHGQYRVDSVSLNGQSVDCQNDGAGCLIGRSLIEALPADGVHELIVTLGRNIS test_WT_idx008766 test +nadp+ Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)C=O)[C@@H](O)[C@H]1O MGRVYYGGVERTYLYRGRILNLALEGRYEIVEHKPAVAVIALREGRMLFVRQMRPAVGLAPLEIPAGLIEPGEDPLEAARRELAEETGLSGDLTYLFSYFVSPGFTDEKTHVFLAENLKEVEAHPDENEAIEVVWMRPEEALERHQRGEVEFSATGLVGVLYYHAFLRGR test_MD_idx001963 test +(r)-pantothenate C=C(OP(=O)(O)O)C(=O)O MDIKINDITLGNNSPFVLFGGICVLESLDSTLQTCAHYVEVTRKLGIPYIFKASFDKANRSSIHSYRGVGLEEGLKIFEKVKAEFGIPVITDVHEPHQCQPVAEVCDVIQLPAFLARQTDLVVAMAKTGNVVNIKKPQFLSPSQMKNIVEKFHEAGNGKLILCERGSSFGYDNLVVDMLGFGVMKQTCGNLPVIFDVTHSLQTRDAGSAASGGRRAQALDLALAGMATRLAGLFLESHPDPKLAKCDGPSALPLHLLEDFLIRIKALDDLIKSQPILTIE test_MD_idx005771 test +l-tryptophan CO[C@@H]([C@H](O)[C@H](O)CO)[C@@H](O)C=O MNKHLLAKIALLSAVQLVTLSAFADVPLTPSQFAKAKSENFDKKVILSNLNKPHALLWGPDNQIWLTERATGKILRVNPESGSVKTVFQVPEIVNDADGQNGLLGFAFHPDFKNNPYIYISGTFKNPKSTDKELPNQTIIRRYTYNKSTDTLEKPVDLLAGLPSSKEHQSGRLVIGPDQKIYYTIGDQGRNQLAYLFLPNQAQHTPTQQELNGKDYHTYMGKVLRLNLDGSIPKDNPSFNGVVSHIYTLGHRNPQGLAFTPNGKLLQSEQGPNSDDEINLIVKGGNYGWPNVAGYKDDSGYAYANYSAAANKSIKDLAQNGVKVAAGVPVTKESEWTGKNFVPPLKTLYTVQDTYNYNDPTCGEMTYICWPTVAPSSAYVYKGGKKAITGWENTLLVPSLKRGVIFRIKLDPTYSTTYDDAVPMFKSNNRYRDVIASPDGNVLYVLTDTAGNVQKDDGSVTNTLENPGSLIKFTYKAK test_MD_idx003451 test +nadph O=CCCC(=O)O MSQARPATVLGAMEMGRRMDVTSSSASVRAFLQRGHTEIDTAFVYANGQSETILGDLGLGLGRSGCKVKIATKAAPMFGKTLKPADVRFQLETSLKRLQCPRVDLFYLHFPDHGTPIEETLQACHQLHQEGKFVELGLSNYVSWEVAEICTLCKKNGWIMPTVYQGMYNAITRQVETELFPCLRHFGLRFYAFNPLAGGLLTGRYKYQDKDGKNPESRFFGNPFSQLYMDRYWKEEHFNGIALVEKALKTTYGPTAPSMISAAVRWMYHHSQLKGTQGDAVILGMSSLEQLEQNLALVEEGPLEPAVVDAFDQAWNLVAHECPNYFR test_WT_idx000945 test +nadh CCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MAAMFRRSCRVLRSLSHFGWRSQHTKAVPQCEPGSGFSFELTEQQKEFQATARKFAREEIIPVAAEYDRTGEYPVPLLKRAWELGLMNTHIPESFGGLGLGIIDSCLITEELAYGCTGVQTAIEANTLGQVPLIIGGNYQQQKKYLGRMTEEPLMCAYCVTEPGAGSDVAGIKTKAEKKGDEYIINGQKMWITNGGKANWYFLLARSDPDPKAPASKAFTGFIVEADTPGVQIGRKEINMGQRCSDTRGIVFEDVRVPKENVLTGEGAGFKIAMGTFDKTRPPVAAGAVGLAQRALDEATKYALERKTFGKLLAEHQGISFLLADMAMKVELARLSYQRAAWEIDSGRRNTYYASIAKAYAADIANQLATDAVQVFGGNGFNTEYPVEKLMRDAKIYQIYEGTAQIQRIIIAREHIGRYKN test_WT_idx001702 test +n(omega)-(l-arginino)succinate CC(O)=N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O MTSTGRFTLPSEENFAEKTKELAELWGADAIRNSDGTHLDEAVLALGKKIYNAYFPTRAHNEWITLHMDETPQVYLLTDRILAESDTVDIPLMESFFAEQLKPNRDADPHKYWEVVDRTTGEVVDSANWTLDADEDTVHVSGVAAWHEYTVSFLAYIIWDPVEMYNHLTNDWGDKEHEIPFDIYHPATRKFVFDTFEQWLKDSPQTDVVRFTTFFYQFTLLFDEKRREKVVDWFGCACTVSPRALDDFEAKYGYRLRPEDFVDGGAYNSAWRVPRKAQRDWIDFLSGFVRENVKQLADMSHAAGKEAMMFLGDQWIGTEPYKDGFDELGLDAVVGSIGDGTTTRMIADIPGVKYTEGRFLPYFFPDTFYEGNDPSIEGLDNWRKARRAILRSPISRMGYGGYLSLAAKFPKFVDTVTHIANEFRDIHDRTGGVAAEGELNVAILNSWGKMRSWMAFTVAHALPNKQTYSYYGILESLSGMRVNVRFISFDDVLAHGIDSDIDVIINGGPVDTAFTGGDVWTNPKLVETVRAWVRGGGAFVGVGEPSSAPRFQTGRFFQLADVIGVDEERYQTLSVDKYFPPVVPDHFITADVPVDPAAREAWEQAGYRIPLSGCGGGQSIKPLGGIDFGEPVLNTYPVNENVTLLRADGGQVQLATNDYGKGRGVYISGLPYSAANARLLERVLFYASHNEDKYAAWSSSNPECEVAHFPEQGLYCVINNTDQPQKTTVTLADGTTEDFDLPDSGIAWREA test_WT_idx008686 test +s-ribosyl-l-homocysteine CC(C)=CCC[C@](C)(O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C MDNQNGRISIALLPFLAHGHISPFFELAKQLAKRNCNVFLCSTPINLSSIKDKDSSASIKLVELHLPSSPDLPPHYHTTNGLPSHLMLPLRNAFETAGPTFSEILKTLNPDLLIYDFNPSWAPEIASSHNIPAVYFLTTAAASSSIGLHAFKNPGEKYPFPDFYDNSNITPEPPSADNMKLLHDFIACFERSCDIILIKSFRELEGKYIDLLSTLSDKTLVPVGPLVQDPMGHNEDPKTEQIINWLDKRAESTVVFVCFGSEYFLSNEELEEVAIGLEISTVNFIWAVRLIEGEKKGILPEGFVQRVGDRGLVVEGWAPQARILGHSSTGGFVSHCGWSSIAESMKFGVPVIAMARHLDQPLNGKLAAEVGVGMEVVRDENGKYKREGIAEVIRKVVVEKSGEVIRRKARELSEKMKEKGEQEIDRALEELVQICKKKKDEQ test_WT_idx008843 test +udpglucose N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MQLTGHLLIGQSAIAGQNGTLHAIAAATGEPLDPAFGGASLHDLDTACALADDAFDTYRDTSLEARAAFLDAIGRHIMALGDELIERCVIETGLPRARIEGERGRTVGQLALFASLVRDGGFLDARIDPARPERKPLPRVDLRLRNIAVGPVAVFGASNFPLAFSVAGGDTASALAAGCPVIVKAHSAHPGTSALVGRAIQQAARECGMPAGVFSLLFDASREIGQALVADPRIKAVGFTGSRRGGVALMHIAAARPEPIPVYAEMSSINPVLLLPAALDARHDAIAPQFVASLTLGAGQFCTNPGLVLAVDGPALRAFEEAAAAAVRAAPAQTMLTPHIHASYEQGVAALRDHAAVELLAQGAEGNRLQARAALLATSAEAFITHPELRDEVFGPASLIVRCPDADTLHRVLKSLEGQLTIAAHLADGDAPLFAALRPLLERKAGRILVNGFGTGVEVGHAMVHGGPFPATSDTRTTSVGARAIERFLRPVSYQDLPDALLPEAIRSGNPLNVPQRIDGVPAPREANHV test_WT_idx001532 test +l-lysine O=C([O-])Cc1c[nH]c2ccccc12 MEFKKNQTPTWPPTTEEKEESGFIDREVKGQPSTERNKKIKQRYLDARLMLDPEFSILFTKKWRECDGQPVLIRHAKAYAYALENVTPSILPDELIVMQKTRYTRGAPVHLQYSQQFYPIMLSHAESLEDKKIYDIGMGGGRKHVEIKGLKQCGIYAIKDEDVQPLLDACNYWKGKCIDESAEKFINENMPDAETFNNGYKVNMWPLSVVSIMEGRWVPAYDIIVERGLEDVINECKEHIANTLPTTYDVAEKILFWRASIISCEAVINWAKNYAKKAREDADTETDITRKKELLNIAEMLEWVPAKPARNFMEALQSAWIGHIAVGQDCSVVGLSPGRWGQLLYPYYKKDLEKGKLTRAQVIEAMEQIRIKFSGNEYIAPRAWSAMASGNAYQHLVVGGVNKNGLPAENDLEFDILQAGINMQTIQPTLGVQVSSKTSNKLMMKAAECCKSGGGYPAFFNNDVSIQHLLIDESEEDITLEDARDVAIAGCVEIGTQGTSHGITHPAFFNEPKILEIVLNDGVDPRTNVRCYDPLGEIDSYEKLWDAWCKVESKYLKFYMDSWNYTVQMRREINPLVFSSVLMKDCIKTGRPMDENGCRYNKSVTLLNSGMVNVANSFAAIKKCVFEENLFTMDELKQSLKENFGYEKSDNRTSMLEQKRIDMKWAKIHKLCLDAPKFGNDDDYVDSIFVDLWQHYKDVVSKQTTYLGYHWVPAALSISSHGPFGRVCGATPDGRLAGVTLTDGILSATPGTDVNGPIALLNSGIKLDCTDMRSVQLNMKFHPNAVKGTEGSHHLVDLIRGYFSKGGYHIQFNIVDSKMLRDAQAHPENYRDLIVRVAGFSAYWVELGKPIQDEIIARTEYGTSV test_WT_idx012581 test +carbamoyl phosphate N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSSAIYPSLKGKRVVITGGGSGIGAGLTAGFARQGAEVIFLDIADEDSRALEAELAGSPIPPVYKRCDLMNLEAIKAVFAEIGDVDVLVNNAGNDDRHKLADVTGAYWDERINVNLRHMLFCTQAVAPGMKKRGGGAVINFGSISWHLGLEDLVLYETAKAGIEGMTRALARELGPDDIRVTCVVPGNVKTKRQEKWYTPEGEAQIVAAQCLKGRIVPENVAALVLFLASDDASLCTGHEYWIDAGWR test_WT_idx004925 test +acetyl-coa O=C(O)[C@@H]1CCN1 MDAESIEWKLTANLRNGPTFFQPLADSIEPLQFKLIGSDTVATAFPVFDTKYIPDSLINYLFKLFNLEIESGKTYPQLHSLTKQGFLNYWFHSFAVVVLQTDEKFIQDNQDWNSVLLGTFYIKPNYAPRCSHNCNAGFLVNGAHAGQKVGYRLAQVYLNWAPLLGYKYSIFNLVFVTNQASWKIWDKLNFQRIGLVPHAGILNGFSEPVDAIIYGKDLTKIEPEFLSME test_MD_idx005071 test +penicillin g O=C1N=C(O)C2(O)NC(O)=NC2=N1 MSTLSTNILDISTGTPAEGVTVSLSREGETLANLVTNAQGRIATFSAAPLPAGRYCLTAETGAWFARAGRESVFTRAQIDFVIGEAAEDHFHLPFLIAPGGWSTYRGS test_MD_idx007403 test +cd2+ C[C@@H](O)CSCCS(=O)(=O)O MSRVAIVTGASSGNGLAIATRFLARGDRVAALDLSAETLEETARTHWHAYADKVLRVRADVADEGDVNAAIAATMEQFGAIDVLVNNAGITGNSEAGVLHTTPVEQFDKVMAVNVRGIFLGCRAVLPHMLLQGAGVIVNIASVASLVAFPGRSAYTTSKGAVLQLTKSVAVDYAGSGIRCNAVCPGMIETPMTQWRLDQPELRDQVLARIPQKEIGTAAQVADAVMFLAGEDATYVNGAALVMDGAYTAI test_WT_idx005429 test +nadh C[C@@H](N)C(=O)O MRVVVIGAGVIGLSTALCIHERYHSVLQPLDVKVYADRFTPFTTTDVAAGLWQPYTSEPSNPQEANWNQQTFNYLLSHIGSPNAANMGLTPVSGYNLFREAVPDPYWKDMVLGFRKLTPRELDMFPDYRYGWFNTSLILEGRKYLQWLTERLTERGVKFFLRKVESFEEVARGGADVIINCTGVWAGVLQPDPLLQPGRGQIIKVDAPWLKNFIITHDLERGIYNSPYIIPGLQAVTLGGTFQVGNWNEINNIQDHNTIWEGCCRLEPTLKDAKIVGEYTGFRPVRPQVRLEREQLRFGSSNTEVIHNYGHGGYGLTIHWGCALEVAKLFGKVLEERNLLTMPPSHL test_WT_idx001830 test +pyridoxal N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MFATRQAFNLFQKRAFSASARQSSKVAILGAAGGIGQPLSLLMKLNPRVTELALYDIRGGPGVAADLSHINTNSTVTGYQPTPEGLRDALKGSEIVLIPAGVPRKRGMTRDDLFNTNASIVRDLAKAAADACPNANILVISNPVNSTVPIVAEVFKSKGVYNPKRLFGVTTLDVVRASRFISEVKNTDPANEEVTVVGGHSGVTIVPLISQSNHPDIEGETRDKLVNRIQFGGDEGVKAKDGAGSAALSMAFAGARSPSLCSSGQGVKGVVEPSFVDSPLYKDQGIDFFASRVELGPNGAEKVLPVGKVSPYEEKLLEAAFADLKKNIQKGIDFVKNNP test_WT_idx000706 test +nadp+ [C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+3] MLNVPSQAFPAPGSQQRVASQGRSKVPLKQGRSLMDWFRLTKSGKDFTGLKGGLIEVTEEELKKHNKKDDCWICIRGFVYNVSPYMEYHPGGEDELMRAAGADGTDLFNEVHRWVNYESMLKECLVGRMAVKPAVPKDCHEGKRVLNGMLPKSQVTDTLPREGPSSPSYDWFQTESSVTIVIYTKQKNINLDSVIVDLQDDSLRAEAVIKDHSYLIHIGLSHEVQENFSVRVIENVGKIEIVLQKKETVSWKCLGDPLEKHDSFIPKKDTGLYYRQCQLISKEDVTHDTRLFCLMLPPSTHLQVPVGQHVYLKLSVTGAEIVKPYTPVSESLLSDFKEPVLSPNKYIYFLIKIYPAGLFTPELDRLQIGDFVSVSGPEGNFKVSKLQEVEDLFLLAAGTGFTPMVTVLNHALTHMSSLRKVKLMFFNKTEDDIIWRCQLEKLALKDKRFHVEYVLSAPSPEWNGKQGHVSRALLSEFLQRSLENSKVFLCICGPTPFTDEGIRLLHDLNFSDDEIHGFTA test_WT_idx001940 test +imipenem CC(O)=NCCCNCCCCN MESGGKTNRQLRKAICVSTDEKMKKKRSPSVIVIGGGMAGISAARTLQDASFQVVVLESRDRIGGRVHTDYSFGFPVDLGASWLHGVCKENPLAAVIGRLGLPLYRTSGDNSVLYDHDLESYALFDKAGNQVSQELVTKVGENFEHILEEICKVRDEQDEDMSIAQAFSIVFKRNPELRLEGLAHNVLQWYLCRMEGWFAADAETISAKCWDQEELLPGGHGLMVRGYRPVINTLSKGLDIRLSHRITKISRRYSGVKVTTEKGDTFVADAAVIALPLGVLKSGMITFEPKLPQWKQEAINDLGVGIENKIILNFDNVFWPNVEFLGVVAETSYGCSYFLNLHKATSHPVLVYMPAGQLARDIEKKSDEAAANFAFSQLQKILPDASSPINYLVSRWGSDINSLGSYSYDIVNKPHDLYERLRVPLDNLFFAGEATSSSYPGSVHGAYSTGVLAAEDCRMRVLERYGELEHEMEEEAPASVPLLISRM test_WT_idx007811 test +d-xylulose 5-phosphate N[C@@H](Cc1cccc(F)c1)C(=O)O MKTLSQAQSKTSSQQFSFTGNSSANVIIGNQKLTINDVARVARNGTLVSLTNNTDILQGIQASCDYINNAVESGEPIYGVTSGFGGMANVAISREQASELQTNLVWFLKTGAGNKLPLADVRAAMLLRANSHMRGASGIRLELIKRMEIFLNAGVTPYVYEFGSIGASGDLVPLSYITGSLIGLDPSFKVDFNGKEMDAPTALRQLNLSPLTLLPKEGLAMMNGTSVMTGIAANCVYDTQILTAIAMGVHALDIQALNGTNQSFHPFIHNSKPHPGQLWAADQMISLLANSQLVRDELDGKHDYRDHELIQDRYSLRCLPQYLGPIVDGISQIAKQIEIEINSVTDNPLIDVDNQASYHGGNFLGQYVGMGMDHLRYYIGLLAKHLDVQIALLASPEFSNGLPPSLLGNRERKVNMGLKGLQICGNSIMPLLTFYGNSIADRFPTHAEQFNQNINSQGYTSATLARRSVDIFQNYVAIALMFGVQAVDLRTYKKTGHYDARACLSPATERLYSAVRHVVGQKPTSDRPYIWNDNEQGLDEHIARISADIAAGGVIVQAVQDILPCLH test_WT_idx013211 test +l-malate N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAMANLARRKGYSLLSSETLRYSFSLRSRAFASGSDENDVVIIGGGPGGYVAAIKAAQLGFKTTCIEKRGALGGTCLNVGCIPSKALLHSSHMYHEAKHSFANHGVKVSNVEIDLAAMMGQKDKAVSNLTRGIEGLFKKNKVTYVKGYGKFVSPSEISVDTIEGENTVVKGKHIIIATGSDVKSLPGVTIDEKKIVSSTGALALSEIPKKLVVIGAGYIGLEMGSVWGRIGSEVTVVEFASEIVPTMDAEIRKQFQRSLEKQGMKFKLKTKVVGVDTSGDGVKLTVEPSAGGEQTIIEADVVLVSAGRTPFTSGLNLDKIGVETDKLGRILVNERFSTNVSGVYAIGDVIPGPMLAHKAEEDGVACVEYLAGKVGHVDYDKVPGVVYTNPEVASVGKTEEQVKETGVEYRVGKFPFMANSRAKAIDNAEGLVKIIAEKETDKILGVHIMAPNAGELIHEAAIALQYDASSEDIARVCHAHPTMSEAIKEAAMATYDKPIHI test_WT_idx001991 test +l-tryptophan N[C@@H](CCSC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O)C(=O)O MNTGEMKINWVSRYMPLLNKIAEEYSREKPLSGFTVGMSIHLEAKTAYLAITLSKLGAKVVITGSNPLSTQDDVAEALRSKGITVYARRTHDESIYRENLMKVLDERPDFIIDDGGDLTVISHTEREEVLENLKGVSEETTTGVRRLKALEETGKLRVPVIAVNDSKMKYLFDNRYGTGQSTWDAIMRNTNLLVAGKNVVVAGYGWCGRGIALRAAGLGARVIVTEVDPVKAVEAIMDGFTVMPMKEAVKIADFVITASGNTDVLSKEDILSLKDGAVLANAGHFNVEIPVRVLEEIAVEKFEARPNVTGYTLENGKTVFLLAEGRLVNLAAGDGHPVEIMDLSFALQIFAVLYLLENHRKMSPKVYMLPDEIDERVARMKLDSLGVKIDELTEKQRRYLRSWQ test_WT_idx003347 test +d-xylulose 5-phosphate N[C@@H](Cc1ccc(F)cc1)C(=O)O MKTLSQAQSKTSSQQFSFTGNSSANVIIGNQKLTINDVARVARNGTLVSLTNNTDILQGIQASCDYINNAVESGEPIYGVTSGFGGMANVAISREQASELQTNLVWFLKTGAGNKLPLADVRAAMLLRANSHMRGASGIRLELIKRMEIFLNAGVTPYVYEFGSIGASGDLVPLSYITGSLIGLDPSFKVDFNGKEMDAPTALRQLNLSPLTLLPKEGLAMMNGTSVMTGIAANCVYDTQILTAIAMGVHALDIQALNGTNQSFHPFIHNSKPHPGQLWAADQMISLLANSQLVRDELDGKHDYRDHELIQDRYSLRCLPQYLGPIVDGISQIAKQIEIEINSVTDNPLIDVDNQASYHGGNFLGQYVGMGMDHLRYYIGLLAKHLDVQIALLASPEFSNGLPPSLLGNRERKVNMGLKGLQICGNSIMPLLTFYGNSIADRFPTHAEQFNQNINSQGYTSATLARRSVDIFQNYVAIALMFGVQAVDLRTYKKTGHYDARACLSPATERLYSAVRHVVGQKPTSDRPYIWNDNEQGLDEHIARISADIAAGGVIVQAVQDILPCLH test_WT_idx013213 test +quercetin CN(C)c1ccc(N=Nc2ccccc2C(=O)O)cc1 MSKLLVVKAHPLTKEESRSVGALETFLASYRETNPSDEIEILDVYAPETNMPEIDEELLSAWGALRAGAAFETLSENQQQKVARFNELTDQFLSADKVVIANPMWNLNVPTRLKAWVDTINVAGKTFQYTAEGPKPLTSGKKALHIQSNGGFYEGKDFASQYIKAILNFIGVDQVDGLFIEGIDHFPDRAEELLNTAMTKATEYGKTF test_MD_idx004785 test +ethanol O=C(O)CC(C(=O)O)C(O)C(=O)O MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFCENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM test_MD_idx000244 test +isocitrate CCCCC(=O)C(=O)[O-] MASVHGTTYELLRRQGIDTVFGNPGSNELPFLKDFPEDFRYILALQEACVVGIADGYAQASRKPAFINLHSAAGTGNAMGALSNAWNSHSPLIVTAGQQTRAMIGVEALLTNVDAANLPRPLVKWSYEPASAAEVPHAMSRAIHMASMAPQGPVYLSVPYDDWDKDADPQSHHLFDRHVSSSVRLNDQDLDILVKALNSASNPAIVLGPDVDAANANADCVMLAERLKAPVWVAPSAPRCPFPTRHPCFRGLMPAGIAAISQLLEGHDVVLVIGAPVFRYHQYDPGQYLKPGTRLISVTCDPLEAARAPMGDAIVADIGAMASALANLVEESSRQLPTAAPEPAKVDQDAGRLHPETVFDTLNDMAPENAIYLNESTSTTAQMWQRLNMRNPGSYYFCAAGGLGFALPAAIGVQLAEPERQVIAVIGDGSANYSISALWTAAQYNIPTIFVIMNNGTYGILRWFAGVLEAENVPGLDVPGIDFRALAKGYGVQALKADNLEQLKGSLQEALSAKGPVLIEVSTVSPVK test_MD_idx002071 test +d-fructose 1-phosphate CC(=O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MALLRGVFVVAAKRTPFGAYGGLLKDFTATDLSEFAAKAALSAGKVSPETVDSVIMGNVLQSSSDAIYLARHVGLRVGIPKETPALTINRLCGSGFQSIVNGCQEICVKEAEVVLCGGTESMSQAPYCVRNVRFGTKLGSDIKLEDSLWVSLTDQHVQLPMAMTAENLAVKHKISREECDKYALQSQQRWKAANDAGYFNDEMAPIEVKTKKGKQTMQVDEHARPQTTLEQLQKLPPVFKKDGTVTAGNASGVADGAGAVIIASEDAVKKHNFTPLARIVGYFVSGCDPSIMGIGPVPAISGALKKAGLSLKDMDLVEVNEAFAPQYLAVERSLDLDISKTNVNGGAIALGHPLGGSGSRITAHLVHELRRRGGKYAVGSACIGGGQGIAVIIQSTA test_WT_idx008229 test +nad+ N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MSEFKGCPMGHGAAPQNGDGGDSGDTGNGWHGAQMDFARDMSYGDYLGLDQILSAQHPLSPDHNEMLFIVQHQTTELWMKLMLHELRAARDGVKSDQLQPAFKMLARVSRIMDQLVQAWNVLATMTPPEYSAMRPYLGASSGFQSYQYREIEFILGNKNAAMLRPHAHRPEHLELVETALHTPSMYDEAIRLMARRGFQIDPEVVERDWTQPTQYNASVEAAWLEVYRNPSAHWELYELGEKFVDLEDAFRQWRFRHVTTVERVIGFKRGTGGTEGVSYLRRMLDVVLFPELWKLRTDL test_WT_idx001219 test +16-hydroxyhexadecanoic acid O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O MADYLISGGTSYVPDDGLTAQQLFNCGDGLTYNDFLILPGYIDFTADQVDLTSALTKKITLKTPLVSSPMDTVTEAGMAIAMALTGGIGFIHHNCTPEFQANEVRKVKKYEQGFITDPVVLSPKDRVRDVFEAKARHGFCGIPITDTGRMGSRLVGIISSRDIDFLKEEEHDCFLEEIMTKREDLVVAPAGITLKEANEILQRSKKGKLPIVNEDDELVAIIARTDLKKNRDYPLASKDAKKQLLCGAAIGTHEDDKYRLDLLAQAGVDVVVLDSSQGNSIFQINMIKYIKDKYPNLQVIGGNVVTAAQAKNLIDAGVDALRVGMGSGSICITQEVLACGRPQATAVYKVSEYARRFGVPVIADGGIQNVGHIAKALALGASTVMMGSLLAATTEAPGEYFFSDGIRLKKYRGMGSLDAMDKHLSSQNRYFSEADKIKVAQGVSGAVQDKGSIHKFVPYLIAGIQHSCQDIGAKSLTQVRAMMYSGELKFEKRTSSAQVEGGVHSLHSYEKRLF test_WT_idx000432 test +nadp+ [Mn+2] MAGPAWISKVSRLLGAFHNPKQVTRGFTGGVQTVTLIPGDGIGPEISAAVMKIFDAAKAPIQWEERNVTAIQGPGGKWMIPSEAKESMDKNKMGLKGPLKTPIAAGHPSMNLLLRKTFDLYANVRPCVSIEGYKTPYTDVNIVTIRENTEGEYSGIEHVIVDGVVQSIKLITEGASKRIAEFAFEYARNNHRSNVTAVHKANIMRMSDGLFLQKCREVAESCKDIKFNEMYLDTVCLNMVQDPSQFDVLVMPNLYGDILSDLCAGLIGGLGVTPSGNIGANGVAIFESVHGTAPDIAGKDMANPTALLLSAVMMLRHMGLFDHAARIEAACFATIKDGKSLTKDLGGNAKCSDFTEEICRRVKDLD test_WT_idx000781 test +glycerone phosphate O=C(O)[C@@H]1C[C@@H](O)CN1 MFADHVFHVVDTHTEGEPTRIVLSGVNVKGEDIIEKREYFKEHYDWIRTALLHEPRGHSDQVGAVLVPSDIADFGVIYMDTSGYLDMCGHATMGVATVLVELGIIEKKEPYTTVKLETPAGLVEAKAKVKGGVVKEVTVVDVPSFYVGEFVIEYPGRGKIKVDVAFGGNFYVIADARDLGLRVRREYIKELIPTALKLIKVANEQIKVQHPRKGVQNRINLAMLTDEPEREDSDGKNVVIWGEGSVDRSPCGTGSASRVATLYSKGILKEGDIFVHESILGTQFRIKIVGTTKIGEYTAIIPEITGSAYITKISQDIISKNDPLWKGFLLR test_MD_idx008622 test +alpha-oxo-benzeneacetic acid COC(=O)CN MIVPLQGAQMLQMLEKSLRKYLPESLKVYGTVYHMIHGNPFNLKALVDKWPDFNTVVVRPQEQEMTDDLDFYINTYQVYSKDPQNCQEFLESSEVINWKQHLQIQSSQSHLNKTIQNLASIQSFQIKHSENILYVSSETIKKLFPSLLDTKNLSTGSGKPKAIDQDKFKLSSLDVVHAALVNKFWLFGGNERSQRFIERCIKNFPSSCVLGPEGTPASWTLMDQTGEMRMGGTMPEYRLQGLVSFVVHSQDQIMTKRGYPVYSHTEKSNIAMQKMSYTLQHLPMPCAWNQWKCMPM test_WT_idx008203 test +isocitrate O=C(O)C[C@H](Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)C(=O)O MIERYSRPEMSAIWTDENRFQAWLEVEILACEAWAELGVIPKEDVKVMRENASFDINRILEIEKDTRQDVVAFTRAVSESLGEERKWVHYGLTSTDVVDTALSYLLKQANDILLKDLERFVDIIKEKAKEHKYTVMMGRTLGVHAEPTTFGLKLALWHEEMKRNLERFKQAKAGIEVGKISGAVGTYANIDPFVEQYVCEKLGLKAAPISTQTLQRDRHADYMATLALIATSIEKFAVEIRGLQKSETREVEEFFAKGQKGSSAMPHKRNPIGSENMTGMARVIRGYMMTAYENVPLWHERDISHSSAERIILPDATIALNYMLNRFSNIVKNLTVFPENMKRNMDRTLGLIYSQRVLLALIDTGLTREEAYDTVQPKAMEAWEKQVPFRELVEAEEKITSRLSPEKIADCFDYNYHLKNVDLIFERLGLA test_MD_idx002238 test +l-ornithine C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MASSMRSLFSDHGKYVESFRRFLNHSTEHQCMQEFMDKKLPGIIGRIGDTKSEIKILSIGGGAGEIDLQILSKVQAQYPGVCINNEVVEPSAEQIAKYKELVAKTSNLENVKFAWHKETSSEYQSRMLEKKELQKWDFIHMIQMLYYVKDIPATLKFFHSLLGTNAKMLIIVVSGSSGWDKLWKKYGSRFPQDDLCQYITSDDLTQMVDNLGLKYECYDLLSTMDISDCFIDGNENGDLLWDFLTETCNFNATAPPDLRAELGKDLQEPEFSAKKEGKVLFNNTLSFIVIEA test_MD_idx004939 test +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 STPAITLENPDIKYPLRLIDKEVVNHDTRRFRFALPSPEHILGLPVGQHIYLSARIDGNLVIRPYTPVSSDDDKGFVDLVIKVYFKDTHPKFPAGGAMSQYLESMKIGDTIEFRGPNGLLVYQGKGKFAIRPDKKSSPVIKTVKSVGMIAGGTGITPMLQVIRAIMKDPDDHTVCHLLFANQTEKDILLRPELEELRNEHSARFKLWYTVDRAPEAWDYSQGFVNEEMIRDHLPPPEEEPLVLMCGPPPMIQYACLPNLERVGHPKERCFAF test_MD_idx000888 test +benzaldehyde O=CCP(=O)(O)O MTNAEVTIAVRHEPMRIAGRLVDTDDRVEVRYPWNDTVVGTVPAGRAEHAREAFAIAAAYQPKLTRYERQKILLATAEALAARKEEISDVITLELGISKADSLYEVGRAFDVFTLAGQMCIRDDGEIFSCDLTPHGKARKIFTMREPLTAISAITPFNHPLNMVAHKVAPAIATNNCVVVKPTELTPMTALLLADILYEAGLPPEMLSVVTGWPADIGMEMITNPHVDLVTFTGSVPVGKLIAANAHYKRQVLELGGNDPLIILNDLSDDDLARAADLAVAGATKNSGQACTAVKRILCQESVADRFVPLVLERAKRLRFGDPMDRSTDLGTVIHEKAAALFEERVMRAAEEGADILYHPGRSGALLPPIVVDRVPHQSDLVLEETFGPIIPIVRVPDDDDATITLSNSTAFGLSSGVCTNDYRRMQKYIAGLKVGTVNIWEVPGYRIEMSPFGGIKDSGNGYKEGVIEAMKSFTNVKTFSLPWP test_MD_idx004013 test +nh3 C[C@H](N)C(=O)O MASHKLLVTPPKALLKPLSIPNQLLLGPGPSNLPPRIMAAGGLQMIGSMSKDMYQIMDEIKEGIQYVFQTRNPLTLVISGSGHCALEAALVNVLEPGDSFLVGANGIWGQRAVDIGERIGARVHPMTKDPGGHYTLQEVEEGLAQHKPVLLFLTHGESSTGVLQPLDGFGELCHRYKCLLLVDSVASLGGTPLYMDRQGIDILYSGSQKALNAPPGTSLISFSDKAKKKMYSRKTKPFSFYLDIKWLANFKGCDDQPRMYHHTIPVISLYSLRESLALIAEQGLENSWRQHREAAAYLHGRLQALGLQLFVKDPALRLPTVTTVAVPAGYDWRDIVSYVIDHFDIEIMGGLGPSTGKVLRIGLLGCNATRENVDRVTEALRAALQHCPKKKL test_WT_idx009391 test +nadh N[C@@H](CS)C(=O)O MQSWSAPAIPVVPGRGPALRLFDSADRQVRPVTPGPTATMYVCGITPYDATHLGHAATYLTFDLVHRLWLDAGHTVQYVQNVTDVDDPLFERAERDGIDWRTLGDRETQLFREDMAALRVLPPHDYVAATDAIAEVVEMVEKLLASGAAYIVEDAEYPDVYFRADATAQFGYESGYDRDTMLTLFAERGGDPDRPGKSDQLDALLWRAERPGEPSWPSPFGRGRPGWHVECSAIALTRIGTGLDIQGGGSDLIFPHHEYSAAHAESVTGERRFARHYVHTGMIGWDGHKMSKSRGNLVLVSQLRAQGVDPSAIRLGLFSGHYREDRFWSNEVLDEANARLARWRSATALPEAPDATDVIARVRQYLADDLDTPKALAALDGWCTDALSYGGHDTESPRLVATTVDALLGVDL test_WT_idx004616 test +nadph C=C(OP(=O)(O)O)C(=O)O MNYQNDDLRIKEIKELLPPVALLEKFPATENAANTVAHARKAIHKILKGNDDRLLVVIGPCSIHDPVAAKEYATRLLALREELKDELEIVMRVYFEKPRTTVGWKGLINDPHMDNSFQINDGLRIARKLLLDINDSGLPAAGEFLDMITPQYLADLMSWGAIGARTTESQVHRELASGLSCPVGFKNGTDGTIKVAIDAINAAGAPHCFLSVTKWGHSAIVNTSGNGDCHIILRGGKEPNYSAKHVAEVKEGLNKAGLPAQVMIDFSHANSSKQFKKQMDVCADVCQQIAGGEKAIIGVMVESHLVEGNQSLESGEPLAYGKSITDACIGWEDTDALLRQLANAVKARRG test_WT_idx002457 test +geranylgeraniol N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O)c2[nH]1 MLKIKRVPTVVSNYQKDDGAEDPVGCGRNCLGACCLNGARLPLYACKNLVKSGEKLVISHEAIEPPVAFLESLVLGEWEDRFQRGLFRYDVTACETKVIPGKYGFVAQLNEGRHLKKRPTEFRVDKVLQSFDGSKFNFTKVGQEELLFQFEAGEDAQVQFFPCMPIDPENSPSVVAINVSPIEYGHVLLIPRVLDCLPQRIDHKSLLLAVHMAAEAANPYFRLGYNSLGAFATINHLHFQAYYLAMPFPLEKAPTKKITTTVSGVKISELLSYPVRSLLFEGGSSMQELSDTVSDCCVCLQNNNIPFNILISDCGRQIFLMPQCYAEKQALGEVSPEVLETQVNPAVWEISGHMVLKRKEDYEGASEDNAWRLLAEASLSEERFKEVTALAFEAIGCSNQEEDLEGTIVHQQNSSGNVNQKSNRTHGGPITNGTAAECLVLQ test_WT_idx010145 test +ethylenethiourea OO MPEQHPPITETTTGAASNGCPVVGHMKYPVEGGGNQDWWPNRLNLKVLHQNPAVADPMGAAFDYAAEVATIDVDALTRDIEEVMTTSQPWWPADYGHYGPLFIRMAWHAAGTYRIHDGRGGAGGGMQRFAPLNSWPDNASLDKARRLLWPVKKKYGKKLSWADLIVFAGNCALESMGFKTFGFGFGRVDQWEPDEVYWGKEATWLGDERYSGKRDLENPLAAVQMGLIYVNPEGPNGNPDPMAAAVDIRETFRRMAMNDVETAALIVGGHTFGKTHGAGPADLVGPEPEAAPLEQMGLGWKSSYGTGTGKDAITNGIEVVWTNTPTKWDNSFLEILYGYEWELTKSPAGAWQYTAKDGAGAGTIPDPFGGPGRSPTMLATDLSLRVDPIYERITRRWLEHPEELADEFAKAWYKLIHRDMGPVARYLGPLVPKQTLLWQDPVPAVSHDLVGEAEIASLKSQIRASGLTVSQLVSTAWAAASSFRGSDKRGGANGGRIRLQPQVGWEVNDPDGDLRKVIRTLEEIQESFNSAAPGNIKVSFADLVVLGGCAAIEKAAKAAGHNITVPFTPGRTDASQEQTDVESFAVLEPKADGFRNYLGKGNPLPAEYMLLDKANLLTLSAPEMTVLVGGLRVLGANYKRLPLGVFTEASESLTNDFFVNLLDMGITWEPSPADDGTYQGKDGSGKVKWTGSRVDLVFGSNSELRALVEVYGADDAQPKFVQDFVAAWDKVMNLDRFDVR test_MD_idx003518 test +carnosine N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MVKTVAVMVGSLRKDSLNHKLMKVLQKLAEGRLEFHLLHIGDLPHYNDDLWADAPESVLRLKDRIEHSDAVLAITPEYNRSYPGMIKNAIDWATRPYGQNSWKGKPAAVIGTSPGVIIAALAQARLKNDLLHVGTVMMSMPEAYIQWHAEAYAADGSVTDEKTAKFLQGFVDAFVDWIEKHG test_MD_idx004770 test +nadh N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1 MATTHLDVCAVVPAAGFGRRMQTECPKQYLSIGNQTILEHSVHALLAHPRVKRVVIAISPGDSRFAQLPLANHPRITVVDGGEERADSVLAGLKAAGDAQWVLVHDAAAPCLHQDDLARLLALSETSRTGGILAAPVRDTMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGATITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT test_MD_idx001613 test +nitroethane C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C MSIEERLEALEKEIQKMKDIEEIKKLKGQYFRCLDGKFWDELETTLSPNIVTSYSNGKLVFHGPKEVTDYFKKAMPREEISMHMGHTPEITIDSETTATGRWYLEDKLIFTEESKYAGSGVNGGAFYTDKYEKVDGKWYILETGYLRVYEEHFMRDPKIKITMNMHKTK test_WT_idx012937 test +(-)-ureidoglycolate CC(C)C[C@H](N)C(=O)N1CCC[C@H]1C(=O)O MRLEKFIHLLGERGFDGALISPGTNLYYLTGLRLHEVGERLAILAVSAEGDYRFLAPSLYENVVNNFPATFWHDGENPYAKLREILEELGISKGRILIEDTMRADWLIGIMKLGKFTFQPLSSLIKELRMIKDKEEVKMMEHASRIADKVFEEILTWDLIGMKERELALKIELLIRELSDGIAFEPIVASGENATNPHHEPGERKIRKGDIIILDYGARWKGYCSDITRTIGLGELDERLVKIYEVVKDAQESAFKAVREGIKAKDVDSRAREVISKAGYGEYFIHRTGHGLGLDVHEEPYIGPDSEVILKNGMTFTIEPGIYVPGLGGVRIEDDIVVDEGKGRRLTKAERELIIL test_MD_idx007216 test +nad+ Cc1ccc(O)c(N)c1 MSKTQEFRPLTLPPKLSLSDFNEFIQDIIRIVGSENVEVISSKDQIVDGSYMKPTHTHDPHHVMDQDYFLASAIVAPRNVADVQSIVGLANKFSFPLWPISIGRNSGYGGAAPRVSGSVVLDMGKNMNRVLEVNVEGAYCVVEPGVTYHDLHNYLEANNLRDKLWLDVPDLGGGSVLGNAVERGVGYTPYGDHWMMHSGMEVVLANGELLRTGMGALPDPKRPETMGLKPEDQPWSKIAHLFPYGFGPYIDGLFSQSNMGIVTKIGIWLMPNPRGYQSYLITLPKDGDLKQAVDIIRPLRLGMALQNVPTIRHILLDAAVLGDKRSYSSRTEPLSDEELDKIAKQLNLGRWNFYGALYGPEPIRRVLWETIKDAFSAIPGVKFYFPEDTPENSVLRVRDKTMQGIPTYDELKWIDWLPNGAHLFFSPIAKVSGEDAMMQYAVTKKRCQEAGLDFIGTFTVGMREMHHIVCIVFNKKDLIQKRKVQWLMRTLIDDCAANGWGGYRTHLAFMDQIMETYNWNNSSFLRFNEVLKNAVDPNGIIAPGKSGVWPSQYSHVTWKL test_MD_idx000346 test +nadp+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MVRVAINGFGRIGRLVMRIALQRKNVEVVALNDPFISNDYSAYMFKYDSTHGRYAGEVSHDDKHIIVDGHKIATFQERDPANLPWASLNIDIAIDSTGVFKELDTAQKHIDAGAKKVVITAPSSTAPMFVMGVNEEKYTSDLKIVSNASCTTNCLAPLAKVINDAFGIEEGLMTTVHSMTATQKTVDGPSHKDWRGGRTASGNIIPSSTGAAKAVGKVLPELQGKLTGMAFRVPTVDVSVVDLTVKLNKETTYDEIKKVVKAAAEGKLKGVLGYTEDAVVSSDFLGDSNSSIFDAAAGIQLSPKFVKLVSWYDNEYGYSTRVVDLVEHVAKA test_WT_idx001508 test +2-carboxybenzaldehyde CC1=C2N=C(C=C3N=C(C(C)=C4N[C@@](C)([C@@H]5N=C1[C@](C)(CCC(O)=NC[C@@H](C)OP(=O)(O)O[C@H]1[C@@H](O)[C@@H]([n+]6c[nH]c7cc(C)c(C)cc76)O[C@@H]1CO)[C@H]5CC(=N)O)[C@@](C)(CC(=N)O)[C@@H]4CCC(=N)[O-])[C@@](C)(CC(=N)O)[C@@H]3CCC(=N)[O-])C(C)(C)[C@@H]2CCC(=N)[O-].[Co] MKIYTKNGDKGQTRIIGKQILYKNDPRVAAYGEVDELNSWVGYTKSLINSHTQVLSNELEEIQQLLFDCGHDLATPADDERHSFKFKQEQPTVWLEEKIDNYTQVVPAVKKFILPGGTQLASALHVARTITRRAERQIVQLMREEQINQDVLIFINRLSDYFFAAARYANYLEQQPDMLYRNSKDVAR test_MD_idx001159 test +h2o2 CCCCCCCCCCCCCCCCOCC(O)COP(=O)([O-])OCC[N+](C)(C)C MKGKLLKGVLSFGIGLGVLYGGSSVQADTSTDQNNTLKVMTHNVYMLSTNLYPNWGQSQRADLIGAADYIKNQDVVILNEVFDNSASDRLLGNLKKEYPNQTAVLGRSNGNEWDKTLGSYSSSTPEDGGVAIVSKWPIVEKIQYVFAKGCGPDNLSNKGFVYTKIKKNDRFVHVIGTHLQAEDSMCGKTSPASVRTNQLKEIQDFIKNKNIPNDEYVLFGGDMNVNKINAENNSDSEYASMFKTLHASIPSYTGHTATWDATTNSIAKYNFPDSPAEYLDYIIASKDHANPSFIENKVLQPKSPQWTVTSWLKKYTYDDYSDHYPVAATISMK test_WT_idx003132 test +3-(2,3-dihydroxyphenyl)propanoate O=C(O)[C@H](O)COP(=O)(O)O MAKVSLEKDKIKFLLVEGVHQKALESLRAAGYTNIEFHKGALDDEQLKESIRDAHFIGLRSRTHLTEDVINAAEKLVAIGCFCIGTNQVDLDAAAKRGIPVFNAPFSNTRSVAELVIGELLLLLRGVPEANAKAHRGVWNKLAAGSFEARGKKLGIIGYGHIGTQLGILAESLGMYVYFYDIENKLPLGNATQVQHLSDLLNMSDVVSLHVPENPSTKNMMGAKEISLMKPGSLLINASRGTVVDIPALCDALASKHLAGAAIDVFPTEPATNSDPFTSPLCEFDNVLLTPHIGGSTQEAQENIGLEVAGALIKYSDNGSTLSAVNFPEVSLPLHGGRRLMHIHENRPGVLTALNKIFAEQGVNIAAQYLQTSAQMGYVVIDIEADEDVAEKALQAMKAIPGTIRARLLY test_MD_idx003281 test +l-malate CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccc(Cl)cc1 MYEAIGHRVEDGVAEITIKLPRHRNALSVKAMQEVTDALNRAEEDDSVGAVMITGAEDAFCAGFDLREIPLDKGVAGVRDHFRIGALWWHQMIHKIIRVKRPVLAAINGVAAGGGLGISLASDMAICADSAKFVCAWHTIGIGNDTATSYSLARIVGMRRAMELMLTNRTLYPEEAKDWGLVSRVYPKDDFREVAWKVARELAAAPTHLQVMAKERFHAGWMQPVEECTEFEIQNVIASVTHPHFMPCLTEFLDGHRADRPQVELPAGV test_MD_idx002014 test +l-arabitol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c1 MTLAARLKQEFVSGWKPFEVVWLALFIIAQIWAYVQTPDSWLAMISGISGILCVVLVSKGKISNYFFGLIFAYTYFYVAWGSNFLGEMNTVLYVYLPSQFIGYFMWKANMQNSDGGESVIAKALTVKGWMTLIVVTTVGTLLFVQALQAAGGSSTGLDGLTTIITVAAQILMILRYREQWLLWIGLNILSIFLWAETPAIYLMYSAYLLNSLYGYYNWTKLVKRTN test_WT_idx009673 test +2-oxoglutarate CC(C)C(=O)C(=O)O MTNIRVAIVGYGNLGRSVEKLIAKQPDMDLVGIFSRRATLDTKTPVFDVADVDKHADDVDVLFLCMGSRTDIPEQAPKFAQFACTVDTYDNHRDIPRHRQVMNEAATAAGNVALVSTGWDPGMFSINRVYAAAVLAEHQQHTFWGPGLSQGHSDALRRIPGVQKAVQYTLPSEDALEKARRGEAGDLTGKQTHKRQCFVVADAADHERIENDIRTMPDYFVGYEVEVNFIDEATFDSEHTGMPHGGHVITTGDTGGFNHTVEYILKLDRNPDFTASSQIAFGRAAHRMKQQGQSGAFTVLEVAPYLLSPENLDDLIARDV test_MD_idx004323 test +pyridoxine phosphate O=C(O)c1cccc([O-])c1 MSNLQDARIIIAGGGIGGAANALALAQKGANVTLFERASEFGEVGAGLQVGPHGARILDSWGVLDDVLSRAFLPKNIVFRDAITAEVLTKIDLGSEFRGRYGGPYFVTHRSDLHATLVDAARAAGAELHTGVTVTDVITEGDKAIVSTDDGRTHEADIALGMDGLKSRLREKISGDEPVSSGYAAYRGTTPYRDVELDEDIEDVVGYIGPRCHFIQYPLRGGEMLNQVAVFESPGFKNGIENWGGPEELEQAYAHCHENVRRGIDYLWKDRWWPMYDREPIENWVDGRMILLGDAAHPPLQYLASGAVMAIEDAKCLADYAAEDFSTGGNSAWPQILKEVNTERAPRCNRILTTGRMWGELWHLDGTARIARNELFRTRDTSSYKYTDWLWGYSSDRAS test_WT_idx006783 test +quercetin CC(O)=N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1O MKAFILAAGSGERLEPITHTRPKAFVPILSKPLIEYQIEYLRKCGIRDITVIVSSKNKEYFEKKLKEISIVTQKDDIKGTGAAILSAKFNDEALIINGDLFFSNEKEICNIITLKENAIIGVKVSNPKDYGVLVLDNQNNLSKIIEKPEIPPSNLINAGIYKLNSDIFTYLDKISISERGELELTDAINLMAKDHRVKVIEYEGYWMDIGKPWNIIDVNKWALDNLVFSQNLGNVEDNVKIKGKVIIEEDAEIKSGTYIEGPVYIGKGSEIGPNSYLRPYTILVEKNKIGASVEVKESVIMEGSKIPHLSYVGDSVIAEDVNFGAGTLIANLRFDEKEVKVNVKGKRISSGRRKLGAFIGGHVRTGINVTILPGVKIGAYARIYPGAVVNRDVGYGEFFKV test_MD_idx006453 test +5beta-androstane-3,17-dione N=c1ccn([C@H]2CC[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(O)n1 MSLSNKLTLDKLDVKGKRVVMRVDFNVPMKNNQITNNQRIKAAVPSIKFCLDNGAKSVVLMSHLGRPDGVPMPDKYSLEPVAVELKSLLGKDVLFLKDCVGPEVEKACANPAAGSVILLENLRFHVEEEGKGKDASGNKVKAEPAKIEAFRASLSKLGDVYVNDAFGTAHRAHSSMVGVNLPQKAGGFLMKKELNYFAKALESPERPFLAILGGAKVADAIQLINNMLDKVNEMIIGGGMAFTFLKVLNNMEIGTSLFDEEGAKIVKDLMSKAEKNGVKITLPVDFVTADKFDENAKTGQATVASGIPAGWMGLDCGPESSKKYAEAVTRAKQIVWNGPVGVFEWEAFARGTKALMDEVVKATSRGCITIIGGGDTATCCAKWNTEDKVSHVSTGGGASLELLEGKVLPGVDALSNI test_MD_idx001472 test +oxaloacetate N[C@@H](CCC(=O)O)C(=O)O MNDFLLLLLVLFLGVPRSENHVINLEECFQEPEYENWLATASHGLTKTLNPKKIVIVGAGISGLTAAKLFREAGHEVVILEASDRVGGRIKTHREDGWYVDVGPMRVPQTHRIVREYIKKFNISLNPFRQTDENAWYLIKHVRQKMSANNPENFGYQLNPNERGKSASQLFDETLDKVTDDCTLQKEKYDSFSTKEYLIKEGKLSTGAVEMIGDFLNEEAGFHNSFLISVMDHFLFLNNSFDEITGGFDQLPERFFKDMDSIVHLNSTVEKIVHINNKVTVFYEGLSTNMRLVADYVLITATARATRLIKFVPPLSIPKTRALRSLIYASATKIILVCTDKFWEKDGIHGGRSITDLPSRVIYYPNHDFTNGIGVLLASYTWYSDSEFYTTLSDEKCVDVVMDDLVEIHNVSKDYLKSVCGKHVVQKWALDQYSMGAFSTYTPYQITHYSQMLAQNEGRIYFAGEYTAHPHGWIETSMKSAIREAINIHNA test_WT_idx001797 test +succinyl-coa OO MNIGDTLNHSLLNHPLMLSGSTCKTLSDYTNQWLVLYFYPKDNTPGCSTEGLEFNLLLPQFEQINATVLGVSRDSVKSHDSFCAKQGFTFPLVSDSDAILCKAFDVIKEKTMYGRQVIGIERSTFLIGPTHRIVEAWRQVKVPGHAEEVLNKLKAHAEQ test_WT_idx006462 test +cu2+ C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]12 MTDTATTPQTTDAPAFPSNRSCPYQLPDGYAQLRDTPGPLHRVTLYDGRQAWVVTKHEAARKLLGDPRLSSNVTDDNFPATSPAFEAVRESPQAFIGLDPPEHGTRRRMTISEFTVKRIKGMRPEVEEVVHGFLDEMLAAGPTADLVSQFALPVPSMVICRLLGVPYADHEFFQDASKRLVQSTDAQSALTARNDLAGYLDGLITQFQTEPGAGLVGALVADQLANGEIDREELISTAMLLLIAGHETTASMTSLSVITLLDHPEQYAALRADRSLVPGAVEELLRYLAIADIAGGRVATADIEVEGHLIRAGEGVIVVNSIANRDGTVYEDPDALDIHRSARHHLAFGFGVHQCLGQNLARLELEVILNALMDRVPTLRLAVPVEQLVLRPGTTIQGVNELPVTW test_MD_idx003771 test +d-glucose OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O MAKIIFPEDFIWGAATSSYQIEGAFNEDGKGESIWDRFSHTPGKIENGDTGDIACDHYHLYREDIELMKEIGIRSYRFSTSWPRILPEGKGRVNQKGLDFYKRLVDNLLKANIRPMITLYHWDLPQALQDKGGWTNRDTAKYFAEYARLMFEEFNGLVDLWVTHNEPWVVAFEGHAFGNHAPGTKDFKTALQVAHHLLLSHGMAVDIFREEDLPGEIGITLNLTPAYPAGDSEKDVKAASLLDDYINAWFLSPVFKGSYPEELHHIYEQNLGAFTTQPGDMDIISRDIDFLGINYYSRMVVRHKPGDNLFNAEVVKMEDRPSTEMGWEIYPQGLYDILVRVNKEYTDKPLYITENGAAFDDKLTEEGKIHDEKRINYLGDHFKQAYKALKDGVPLRGYYVWSLMDNFEWAYGYSKRFGLIYVDYENGNRRFLKDSALWYREVIEKGQVEAN test_WT_idx011183 test +glycol CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY test_WT_idx000454 test +d-glucose 6-phosphate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MAELNFKAIEEKWQKRWLEAKIFEPNIRDKPKEKKFYITVAFPYLSGHLHVGHARTYTIPDVIARFKRMQGYNVLFPMAWHITGSPIVGIAERIKNRAPKTIWIYRDVYKVPEEILWTFEDPINIVKYFMKAAKETFIRAGFSVDWSREFYTTSLFPPFSKFIEWQFWKLKEKGYIVKGAHRVRWDPVVGTPLGDHDLMEGEDVPILDYIIIKFELRENGEVIYLPAATLRPETVYGVTNMWVNPNATYVKAKVRRKDKEETWIVSKEAAYKLSFQDREIEVIEEFKGEKLIGKYVRNPVSGDEVIILPAEFVDPDNATGVVMSVPAHAPFDHVALEDLKRETEILEKYDIDPRIVENITYISLIKLEGYGDFPAVEEVNKLGIKSQKDKEKLEQATKTIYKAEYHKGIFKVPPYEGKPVQEVKEAIAKEMLEKGIAEIMYEFAEKNVISRFGNRAVIKIIHDQWFIDYGNPEWKEKARKALERMKILPETRRAQFEAIIDWLDKKACARKIGLGTPLPWDPEWVIESLSDSTIYMAYYTISRHINKLRQEGKLDPEKLTPEFFDYIFLEEFSEDKEKELEKKTGIPAEIIHEMKEEFEYWYPLDWRCSGKDLIPNHLTFFIFNHVAIFREEHWPKGIAVNGFGTLEGQKMSKSKGNVLNFIDAIEENGADVVRLYIMSLAEHDSDFDWRRKEVGKLRKQIERFYELISQFAEYEVKGNVELKDIDRWMLHRLNKAIKETTNALEEFRTRTAVQWAFYSIMNDLRWYLRRTEGRDDEAKRYVLRTLADVWVRLMAPFTPHICEELWEKLGGEGFVSLAKWPEPVEEWWNETIEAEEEFIRSVMEDIKEIIEVAKIENAKRAYIYTAEDWKWKVAEVVSEKRDFKSSMEELMKDSEIRKHGKEVAKIVQKLIKERTFDVKRINEEKALREAKEFMEKELGIEIIINPTEDKGGKKKQAMPLKPAIFIE test_MD_idx009068 test +(s)-1-phenylethanol O=C[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MNKNKNIGIILAGGVGSRMGLGYPKQFSKIAGKTALEHTLAIFQEHKEIDEIIIVSERTSYRRIEDIVSKLDFSKVNRIIFGGKERSDSTLSAITALQDEPENTKLIIHDAVRPLLATEIISECIAKLDKYNAVDVAIPAVDTIVHVNNDTQEIIKIPKRAEYYQGQTPQAFKLGTLKKAYDIYTQGGIEGTCDCSIVLKTLPEERVGIVSGSETNIKLTRPVDLFIADKLFQSRSHFSLRNITSIDRLYDMKDQVLVVIGGSYGIGAHIIDIAKKFGIKTYSLSRSNGVDVGDVKSIEKAFAEIYAKEHKIDHIVNTAAVLNHKTLVSMSYEEILTSINVNYTGMINAVITAYPYLKQTHGSFLGFTSSSYTRGRPFYAIYSSAKAAVVNLTQAISEEWLPDNIKINCVNPERTKTPMRTKAFGIEPEGTLLDAKTVAFASLVVLASRETGNIIDVVLKDEEYITNILADLYK test_WT_idx000765 test +d-galactose C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C MKRLEGKVAIVTSSTRGIGRASAEALAKEGALVYLAARSEELANEVIADIKKQGGVAKFVYFNAREEETYTSMVEKVAEAEGRIDILVNNYGGTNVNLDKNLTAGDTDEFFRILKDNVQSVYLPAKAAIPHMEKVGGGSIVNISTIGSVVPDISRIAYCVSKSAINSLTQNIALQYARKNIRCNAVLPGLIGTRAALENMTDEFRDSFLGHVPLNRVGRPEDIANAVLYYASDDSGYVTGMIHEVAGGFALGTPLYSEYSPR test_MD_idx002594 test +2-phenylethylamine N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O MTPEQFRQYGHQLIDLIADYRQTVGERPVMAQVEPGYLKAALPATAPQQGEPFAAILDDVNNLVMPGLSHWQHPDFYGYFPSNGTLSSVLGDFLSTGLGVLGLSWQSSPALSELEETTLDWLRQLLGLSGQWSGVIQDTASTSTLVALISARERATDYALVRGGLQAEPKPLIVYVSAHAHSSVDKAALLAGFGRDNIRLIPTDERYALRPEALQAAIEQDLAAGNQPCAVVATTGTTTTTALDPLRPVGEIAQANGLWLHVDSAMAGSAMILPECRWMWDGIELADSVVVNAHKWLGVAFDCSIYYVRDPQHLIRVMSTNPSYLQSAVDGEVKNLRDWGIPLGRRFRALKLWFMLRSEGVDALQARLRRDLDNAQWLAGQVEAAAEWEVLAPVQLQTLCIRHRPAGLEGEALDAHTKGWAERLNASGAAYVTPATLDGRWMVRVSIGALPTERGDVQRLWARLQDVIKG test_WT_idx012620 test +oxaloacetate N[C@@H](CO)C(=O)O MTEAAAQPHALPADAPDIAPERDLLSKFDGLIAERQKLLDSGVTDPFAIVMEQVKSPTEAVIRGKDTILLGTYNYMGMTFDPDVIAAGKEALEKFGSGTCGSRMLNGTFHDHMEVEQALRDFYGTTGAIVFSTGYMANLGIISTLAGKGEYVILDADSHASIYDGCQQGNAEIVRFRHNSVEDLDKRLGRLPKEPAKLVVLEGVYSMLGDIAPLKEMVAVAKKHGAMVLVDEAHSMGFFGPNGRGVYEAQGLEGQIDFVVGTFSKSVGTVGGFVVSNHPKFEAVRLACRPYIFTASLPPSVVATATTSIRKLMTAHEKRERLWSNARALHGGLKAMGFRLGTETCDSAIVAVMLEDQEQAAMMWQALLDGGLYVNMARPPATPAGTFLLRCSICAEHTPAQIQTVLGMFQAAGRAVGVIG test_MD_idx005120 test +4-nitroacetophenone N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MLPPVPALADYGISPDHGFLPPEPPLDVLPDPFYARWEWMVSNLQSLLLSRRIRDVVDQMPILSTSYLQSEGEWRRAYVVLGFILHGYVWGGSKPSERIPPQITIPLLEVCKHLELPPVATYAGVCLWNYRSIFPEEAADDVSNLSCLNTFTGSLDEQWFYLISVAIEARGAPSLSLALQAIAAARAGNSLVVTESLQKLAEVIDEVGALLERMYENCDPYVFYHRIRPYLAGSKNMADAGLPHGLLYDDGSTKPEYRQYGGGSNAQSSLIQFWDIALGVEHRPTGETRSETDKDDKEGVTGAPRHGFIHEMRSYMPGPHRRFLEHVSTVANIREYVEARRSDKALCIAYDACLSMLRTLRDKHIQMVSRYIIIPSRDAKGRAPRSSSPRRHAATTNLANTRNSDGKNKKLRGTGGTALIPFLKQARDETGEPAIDAWARRLLSNAPTEASFAALSKVGEHPDGHLQVVGLSGTWAADDSEGGICHW test_WT_idx001263 test +atp O=C(O)CC(=O)C(=O)O MAFLADALSRVKPSATIAVSQKARELKAKGRDVIGLGAGEPDFDTPDNIKKAAIDAIDRGETKYTPVSGIPELREAIAKKFKRENNLDYTAAQTIVGTGGKQILFNAFMATLNPGDEVVIPAPYWVSYPEMVALCGGTPVFVPTRQENNFKLKAEDLDRAITPKTKWFVFNSPSNPSGAAYSHEELKALTDVLMKHPHVWVLTDDMYEHLTYGDFRFATPVEVEPGLYERTLTMNGVSKAYAMTGWRIGYAAGPLHLIKAMDMIQGQQTSGAASIAQWAAVEALNGPQDFIGRNKEIFQGRRDLVVSMLNQAKGISCPTPEGAFYVYPSCAGLIGKTAPSGKVIETDEDFVSELLETEGVAVVHGSAFGLGPNFRISYATSEALLEEACRRIQRFCAACR test_WT_idx009305 test +fad O=P(O)(O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O MFKAVLFDLDGVITDTAEYHFRAWKALAEEIGINGVDRQFNEQLKGVSREDSLQKILDLADKKVSAEEFKELAKRKNDNYVKMIQDVSPADVYPGILQLLKDLRSNKIKIALASASKNGPFLLEKMNLTGYFDAIADPAEVAASKPAPDIFIAAAHAVGVAPSESIGLEDSQAGIQAIKDSGALPIGVGRPEDLGDDIVIVPDTSYYTLEFLKEVWLQKQK test_WT_idx004459 test +nadp+ CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H]2C[C@H]1OO2 MPNYKLLYFNMRGRAEIIRYIFAYLDIKYEDHRIEQADWPKIKPTLPFGKIPVLEVEGLTLHQSLAIARYLTKNTDLAGKTELEQCQVDAVVDTLDDFMSLFPWAEENQDLKERTFNDLLTRQAPHLLKDLDTYLGDKEWFIGNYVTWADFYWDICSTTLLVLKPDLLGIYPRLVSLRNKVQAIPAISAWILKRPQTEL test_MD_idx002318 test +ump OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O MNKHLLAKIALLSAVQLVTLSAFADVPLTPSQFAKAKSENFDKKVILSNLNKPHALLWGPDNQIWLTERATGKILRVNPESGSVKTVFQVPEIVNDADGQNGLLGFAFHPDFKNNPYIYISGTFKNPKSTDKELPNQTIIRRYTYNKSTDTLEKPVDLLAGLPSSKDHQSGRLVIGPDQKIYYTIGDQGRNQLAYLFLPNQAQHTPTQQELNGKDYHTYMGKVLRLNLDGSIPKDNPSFNGVVSHIYTLGHRNPQGLAFTPNGKLLQSEQGPNSDDEINLIVKGGNYGWPNVAGYKDDSGYAYANYSAAANKSIKDLAQNGVKVAAGVPVTKESEWTGKNFVPPLKTLYTVQDTYNYNDPTCGEMTYICWPTVAPSSAYVYKGGKKAITGWENTLLVPSLKRGVIFRIKLDPTYSTTYDDAVPMFKSNNRYRDVIASPDGNVLYVLTDTAGNVQKDDGSVTNTLENPGSLIKFTYKAK test_WT_idx006196 test +1-butanol O=P(O)(O)OCC(O)CO MNGFSDLNPSESKPSLSQLAPLEAILFDVDGTLCDSDPIHLIAFQELLQEIGFNNGVPIDEKFFVENIAGKHNSEIALLLFPDDVSRGLKFCDEKEALYRKIVAEKIKPLDGLIKLTKWIEDRGLKRAAVTNAPKENAELMISKLGLTDFFQAVILGSECEFPKPHPGPYLKALEVLNVSKEHTLVFEDSISGIKAGVAAGMPVIGLTTGNPASLLMQAKPAFLIENYADPKLWAVLEELDNKS test_WT_idx010781 test +2,5-dihydroxybenzoyl-coa CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1 MFFRVFLHFIRSHSATAVDFLPVMVHRLPVFKRYMGNTPQKKAVFGQCRGLPCVAPLLTTVEEAPRGISARVWGHFPKWLNGSLLRIGPGKFEFGKDKYNHWFDGMALLHQFRMAKGTVTYRSKFLQSDTYKANSAKNRIVISEFGTLALPDPCKNVFERFMSRFELPGKAAAMTDNTNVNYVRYKGDYYLCTETNFMNKVDIETLEKTEKVDWSKFIAVNGATAHPHYDLDGTAYNMGNSFGPYGFSYKVIRVPPEKVDLGETIHGVQVICSIASTEKGKPSYYHSFGMTRNYIIFIEQPLKMNLWKIATSKIRGKAFSDGISWEPQCNTRFHVVEKRTGQLLPGRYYSKPFVTFHQINAFEDQGCVIIDLCCQDNGRTLEVYQLQNLRKAGEGLDQVHNSAAKSFPRRFVLPLNVSLNAPEGDNLSPLSYTSASAVKQADGTIWCSHENLHQEDLEKEGGIEFPQIYYDRFSGKKYHFFYGCGFRHLVGDSLIKVDVVNKTLKVWREDGFYPSEPVFVPAPGTNEEDGGVILSVVITPNQNESNFILVLDAKNFEELGRAEVPVQMPYGFHGTFIPI test_WT_idx006628 test +nadp+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAAKKVFGSAEASNLVTELRRSFDDGVTRGYEWRVTQLKKLMIICDNHEPEIVAALRDDLGKPELESSVYEVSLLRNSIKLALKQLKNWMAPEKAKTSLTTFPASAEIVSEPLGVVLVISAWNYPFLLSIDPVIGAISAGNAVVLKPSNLAPASSALLTKLLEQYLDPSAVRVVEGAVTETSALLEQKWDKIFYTGSSKGGRVIMAAAAKHLTPVVLELGGKSPVVVDSDTDLKVTVRRIIVGKWGCNNGQACVSPDYILTTKEYAPKLIDAMKLELEKFYGKNPIESKDMSRIVNSNHFDRLSKLLDEKEVSDKIVYGGEKDRENLKIAPTILLDVPLDSLIMSEEIFGPLLPILTLNNLEESFDVIRSRPKPLAAYLFTHNKKLKERFAATVSAGGIVVNDIAVHLALHTLPFGGVGESGMGAYHGKFSFDAFSHKKAVLYRSLFGDSAVRYPPYSRGKLRLLKALVDSNIFDLFKVLLGLA test_MD_idx004034 test +l-phenylalanine Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](N=C(O)Cn4cnnn4)[C@H]3SC2)s1 MKQRIALSLLALGPLLLVPRVYAAADEPMANIVEKAVQPLLEEYRIPGMAVAVLKEGKPHYFNYGVANRESGRRISERTLFEIGSVSKTFTATLGTYAVVKGGFRLDDKVSQHAPWLQNSAFDRVTMAQLATYSAGGLPLQFPDAVDSNERMRQYYRQWSPLYAAGTHREYSNPSIGLFGHLAASTLGQPFRQLMSQTLLPKLDLQHTYLEVPDAAMVDYAYGYSKEDKPVRVNPGVLADEAYGIKTSAADLIKFVGANMTGSGDKAVQQALAMTRTGFYSVGEMTQGLGWESYAYPVTEQALLAGNSPAVSFKANPVKPFVAPRVMGNERLYNKTGSTNGFGAYVVFVPARGVGIVMLANRNYPIEARVKAAYAIMRHLAP test_WT_idx011901 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=C(O)CC(=O)C(=O)O MKIIAYAVRDDERPFFDTWMKENPDVEVKLVPELLTEDNVDLAKGFDGADVRQQKDYTAEVLNKLADEGVKNISLRNVGVDNLDVPTVKARGLNISNVPAYSPNAIAELSVTQLMQLLRQTPMFNKKLAKQDFRWAPDIAKELNTMTVGVIGTGRIGRAAIDIFKGFGAKVIGYDVYRNAELEKEGMYVDTLDELYAQADVITLHVPALKDNYHMLNADAFSKMKDGAYILNFARGTLIDSEDLIKALDSGKVAGAALVTYEYETKIFNKDLEGQTIDDKVFMNLFNRDNVLITPHTAFYTETAVHNMVHVSMNSNKQFIETGKADTQVKFD test_MD_idx002835 test +cyclohexanol O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O MADYLISGGTSYVPDDGLTAQQLFNCGDGLTYNDFLILPGYIDFTADQVDLTSALTKKITLKTPLVSSPMDTVTEAGMAIAMALTGGIGFIHHNCTPEFQANEVRKVKKYEQGFITDPVVLSPKDRVRDVFEAKARHGFCGIPITDTGRMGSRLVGIISSRDIDFLKEEEHDCFLEEIMTKREDLVVAPAGITLKEANEILQRSKKGKLPIVNEDDELVAIIARTDLKKNRDYPLASKDAKKQLLCGAAIGTHEDDKYRLDLLAQAGVDVVVLDSSQGNSIFQINMIKYIKDKYPNLQVIGGNVVTAAQAKNLIDAGVDALRVGMGSGSICITQEVLACGRPQATAVYKVSEYARRFGVPVIADGGIQNVGHIAKALALGASTVMMGSLLAATTEAPGEYFFSDGIRLKKYRGMGSLDAMDKHLSSQNRYFSEADKIKVAQGVSGAVQDKGSIHKFVPYLIAGIQHSCQDIGAKSLTQVRAIMYSGELKFEKRTSSAQVEGGVHSLHSYEKRLF test_MD_idx000070 test +udp-glucuronic acid OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O MGVDPLWYKDAVIYQLHVRSFYDANDDGYGDFEGLRQKLPYLEALGVNTLWLMPFFQSPLRDDGYDISDYYQILPVHGSLEDFKRFLDEAHEMGLRVIVELVLNHTSIDHPWFQEARKPGSPMRDWYVWSDTPEKYKGVRVIFQDFETSNWTFDPVAGAYYWHRFYHHQPDLNWDNPEVEKAMQEVMFFWADLGVDGFRLDAIPYLYEREGTSCENLPETIAAVKRLRAALEKRYGPGKILLAEANMWPEETLPYFGEGDGVHMAYNFPLMPRIFMALRREDRRPIEAMLQETEGIPESAQWALFLRNHDELTLEKVTEEEREFLWEIYAPDPRFRINLGIRRRLMPLLGGDRRRYELLQALLLTLKGSPILYYGDEIGMGDNPFLGDRNGVRTPMQWYADRNAGFSRAPYHRLFLPPVSEGPYSYHFVNVEAQQDNPHSLLNFNRRLLALRKRYAQVFGQGTLTLLPVENRRILAYLRTYGEERLLVVANLSRYTQAFHLPLEAFQGLVPIELFSQNPFPPVTQPLYPMTLGPHGFTLFALALPETIRVSAPDWAEEVTPEMLPQVPMEEGLESLFVETMADERARAAFLKALVQWLGERSWLALKPQRGELYDALRFQKTSPLYLTLLQLEHHGRTLVFLPLAWDAEERESSGAFARTRPREGYLYELSQDAGFYALLLRRLKEGFQGRSLKAYYRGEHRGPVPEELTLLRPGLAAGDGVWLQLGLVQDGGLNRTLETLPRLDLPWILPPEGQLVWERGRERRVLALTGPLPEGKPQEAFALVQTLAAEGLARLRGQRLEEGGAGLLVEALRELESLARLLGVRLALLHQRLKQVEGEGEGVPLLGRGLGAFLEVSGELYLLALGPRGWGSPLEDLARMAYDLERAVELAWESLGEEEEGMSQAVGAFVVEALLGAYQDTVPEPLDLEAWPGVMASWAEVQLQREERSIRLRILRRWKERAR test_WT_idx013707 test +atp CC(=O)C(O)COP(=O)(O)O MNIIQGNLVGTGLKIGIVVGRFNDFITSKLLSGAEDALLRHGVDTNDIDVAWVPGAFEIPFAAKKMAETKKYDAIITLGTVIRGATTHYDYVCNEAAKGIAQAANTTGVPVIFGIVTTENIEQAIERAGTKAGNKGVDCAVLAIEMANLNRSFE test_MD_idx005818 test +benzyl alcohol Nc1c(N=Nc2ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc2)c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3)c([O-])c12.[Na+].[Na+].[Na+].[Na+] MNLEKFVDELPIPEVAEPVKKNPRQTYYEIAMEEVFLKVHSDLPPTKLWTYNGGLPGPTIKANRNEKVKVKWMNKLPLKHFLPVDHTIHAGHHDEPEVKTVVHLHGGVTPASSDGYPEAWFSRDFEATGPFFEREVYEYPNHQQACTLWYHDHAMALTRLNVYAGLAGFYLISDAFEKSLELPKDEYDIPLMIMDRTFQEDGALFYPSRPNNTPEDSDLPDPSIVPFFCGETILVNGKVWPYLEVEPRKYRFRILNASNTRTYELHLDNDATILQIGSDGGFLPRPVHHQSFSIAPAERFDVIIDFSAYENQTIVLKNKAGCGQEVNPETDANIMQFKVTRPLKGRAAKTLRPIFKPLPPLRPSRADNERTLTLTGTQDKYGRPILLLDNQFWNDPVTENPRLGSVEVWNIVNPDRGTHPIHLHLVQFRVIDRRPFDTDIYQSTGEIVYTGPNEAPPLHEQGYKDTIQAHAGEVIRIIARFVPYSGRYVWHCHILEHEDYDMMRPMDIIQ test_MD_idx000450 test +1-pentanol c1ccc2[nH]ccc2c1 MLASGMLLVALLVCLTVMVLMSVWQQRKSKGKLPPGPTPLPFIGNYLQLNTEQMYNSLMKISERYGPVFTIHLGPRRVVVLCGHDAVREALVDQAEEFSGRGEQATFDWVFKGYGVVFSNGERAKQLRRFSIATLRDFGMGKRGIEERIQEEAGFLIDALRGTGGANIDPTFFLSRTVSNVISSIVFGDRFDYKDKEFLSLLRMMLGIFQFTSTSTGQLYEMFSSVMKHLPGPQQQAFQCLQGLEDFIAKKVEHNQRTLDPNSPRDFIDSFLIRMQEEEKNPNTEFYLKNLVMTTLQLFVGGTETVSTTLRYGFLLLMKHPEVEAKVHEEIDRVIGKNRQPKFEDRAKMPYMEAVIHEIQRFGDVIPMSLARRVKKDTKFRDFFLPKGTEVYPMLGSVLRDPSFFSNPQDFNPQHFLNEKGQFKKSDAFVPFSIGKRNCFGEGLARMELFLFFTTVMQNFRLKSSQSPKDIDVSPKHVGFATIPRNYTMSFLPR test_MD_idx000546 test +4-chlorophenylglyoxal O=C(O)/C=C/c1ccccc1 MDLLLLEKSLIAVFVAVILATVISKLRGKKLKLPPGPIPIPIFGNWLQVGDDLNHRNLVDYAKKFGDLFLLRMGQRNLVVVSSPDLTKEVLLTQGVEFGSRTRNVVFDIFTGKGQDMVFTVYGEHWRKMRRIMTVPFFTNKVVQQNREGWEFEAASVVEDVKKNPDSATKGIVLRKRLQLMMYNNMFRIMFDRRFESEDDPLFLRLKALNGERSRLAQSFEYNYGDFIPILRPFLRGYLKICQDVKDRRIALFKKYFVDERKQIASSKPTGSEGLKCAIDHILEAEQKGEINEDNVLYIVENINVAAIETTLWSIEWGIAELVNHPEIQSKLRNELDTVLGPGVQVTEPDLHKLPYLQAVVKETLRLRMAIPLLVPHMNLHDAKLAGYDIPAESKILVNAWWLANNPNSWKKPEEFRPERFFEEESHVEANGNDFRYVPFGVGRRSCPGIILALPILGITIGRMVQNFELLPPPGQSKVDTSEKGGQFSLHILNHSIIVMKPRNC test_WT_idx001414 test +3-phospho-d-glycerate C=CCc1ccc(O)cc1 MSKTQEFRPLTLPPKLSLSDFNEFIQDIIRIVGSENVEVISSKDQIVDGSYMKPTHTHDPHHVMDQDYFLASAIVAPRNVADVQSIVGLANKFSFPLWPISIGRNSGYGGAAPRVSGSVVLDMGKNMNRVLEVNVEGAYCVVEPGVTYHDLHNYLEANNLRDKLWLDVPDLGGGSVLGNAVERGVGYTPYGDHWMMHSGMEVVLANGELLRTGMGALPDPKRPETMGLKPEDQPWSKIAHLFPYGFGPYIDGLFSQSNMGIVTKIGIWLMPNPRGYQSYLITLPKDGDLKQAVDIIRPLRLGMALQNVPTIRHILLDAAVLGDKRSYSSRTEPLSDEELDKIAKQLNLGRWNFYGALYGPEPIRRVLWETIKDAFSAIPGVKFYFPEDTPENSVLRVRDKTMQGIPTYDELKWIDWLPNGAHLFFSPIAKVSGEDAMMQYAVTKKRCQEAGLDFIGTFTVGMREMHHIVCIVFNKKDLIQKRKVQWLMRTLIDDCAANGWGEYRTHLAFMDQIMETYNWNNSSFLRFNEVLKNAVDPNGIIAPGKSGVWPSQYSHVTWKL test_WT_idx006106 test +cephaloglycin CCN1CCN(C(O)=N[C@@H](C(O)=N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O MRYFRLCIISLLATLPLAVHASPQPLEQIKLSESQLSGSVGMIEMDLASGRTLTAWRADERFPMMSTFKVVLCGAVLARVDAGDEQLERKIHYRQQDLVDYSPVSEKHLADGMTVGELCAAAITMSDNSAANLLLATVGGPAGLTAFLRQIGDNVTRLDRWATELNEALPGDARDTTTPASMAATLRKLLTSQRLSARSQRQLLQWMVDDRVAGPLIRSVLPAGWFIADKTGAGERGARGIVALLGPNNKAERIVVIYLRDTPASMAERNQQIAGIGAALIEHWQR test_MD_idx007423 test +nadp+ [Mg+2] MGRVYYGGVERTYLYRGRILNLALEGRYEIVEHKPAVAVIALREGRMLFVRQMRPAVGLAPLEIPAGLIEPGEDPLEAARRELAEETGLSGDLTYLFSYFVSPGFTDEKTHVFLAENLKEVEAHPNEDEAIEVVWMRPEEALERHQRGEVEFSATGLVGVLYYHAFLRGR test_MD_idx001961 test +beta-d-glucose C[C@@H](O)[C@H](N)C(=O)O MILVTGALGQIGTELVLALQEKYGNDKIIASDLKEPENYHCKFEKCDIRDIETYERINNENKIEIVYHLAAILSAAGEKNPELCHDVNYNGLENVLKTAKKYNQKLFCPSSIAVFGPDVPKEMTPQNVELNPKTVYGITKVKGEELCDTYFKEHGIDVRGIRYPGLISWKHKPSGGATDYAVEMYFDAVESGKYECFVNRNTRLPMMFMDDAIRATLELMDAPLDSLNYHSNYNLSSMSFSAEELEKEISAHVDFNCLYKPDYRQDIADTWPISINDDDARKDWGWEPKFDISKMTEEMITNLRRLNE test_MD_idx002547 test +nadp+ CSCC[C@H](N)C(=O)O MNVFFMFSLLFLAALGSCADDRNPLAECFQENDYEEFLEIARNGLKATSNPKHVVIVGAGMAGLSAAYVLAGAGHQVTVLEASERPGGRVRTYRNEEAGWYANLGPMRLPEKHRIVREYIRKFDLRLNEFSQENDNAWYFIKNIRKKVGEVKKDPGLLKYPVKPSEAGKSAGQLYEESLGKVVEELKRTNCSYILNKYDTYSTKEYLIKEGDLSPGAVDMIGDLLNEDSGYYVSFIESLKHDDIFAYEKRFDEIVDGMDKLPTAMYRDIQDKVHFNAQVIKIQQNDQKVTVVYETLSKETPSVTADYVIVCTTSRAVRLIKFNPPLLPKKAHALRSVHYRSGTKIFLTCTTKFWEDDGIHGGKSTTDLPSRFIYYPNHNFTNGVGVIIAYGIGDDANFFQALDFKDCADIVFNDLSLIHQLPKKDIQSFCYPSVIQKWSLDKYAMGGITTFTPYQFQHFSDPLTASQGRIYFAGEYTAQAHGWIDSTIKSGLRAARDVNLASENPSGIHLSNDNEL test_WT_idx001792 test +glyceraldehyde O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O MENGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYGEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMFEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGMSTVPEVIVARHCGLRVFGFSLITNKVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLPDKAS test_MD_idx001115 test +4-amino-5-hydroxymethyl-2-methylpyrimidine CC(=O)C(O)COP(=O)(O)O MNIIQGNLVGTGLKIGIVVGRDNDFITSKLLSGAEDALLRHGVDTNDIDVAWVPGAFEIPFAAKKMAETKKYDAIITLGTVIRGATTHYDYVCNEAAKGIAQAANTTGVPVIFGIVTTENIEQAIERAGTKAGNKGVDCAVSAIEMANLNRSFE test_MD_idx005812 test +nadp+ N[C@H](CC(=O)O)C(=O)O MKTIGILGGMGPLATAELFRRIVIKTPAKRDQEHPKVIIFNNPQIPDRTAYILGKGEDPRPQLIWTAKRLEECGADFIIMPCNTAHAFVEDIRKAIKIPIISMIEETAKKVKELGFKKAGLLATTGTIVSGVYEKEFSKYGVEIMTPTEDEQKDVMRGIYEGVAAGNLKLGRELLLKTAKILEERGAECIIAGCTEVSVVLKQDDLKVPLIDPMDVIAEVAVKVALEK test_MD_idx002256 test +l-tryptophan O=C(O)[C@H](O)COP(=O)(O)O MAKVSLEKDKIKFLLVEGVHQKALESLRAAGYTNIEFHKGALDDEQLKESIRDAHFIGLRSRTHLTEDVINAAEKLVAIGCFCIGTNQVDLDAAAKRGIPVFNAPFANTRAVAELVIGELLLLLRGVPEANAKAHRGVWNKLAAGSFEARGKKLGIIGYGHIGTQLGILAESLGMYVYFYDIENKLPLGNATQVQHLSDLLNMSDVVSLHVPENPSTKNMMGAKEISLMKPGSLLINASRGTVVDIPALCDALASKHLAGAAIDVFPTEPATNSDPFTSPLCEFDNVLLTPHIGGSTQEAQENIGLEVAGKLIKYSDNGSTLSAVNFPEVSLPLHGGRRLMHIHENRPGVLTALNKIFAEQGVNIAAQYLQTSAQMGYVVIDIEADEDVAEKALQAMKAIPGTIRARLLY test_MD_idx003266 test +bw 284 c 51 Cc1cccc(O)c1O MQSNAQTAPLAVHSVDEFVFSVPDIEEARRFYSNFGLDVRDEGEYLALYTHGHPQRWARIRQGDRKRLLWLSMGIHASDAERFAAHLDSQGIARIAAPPGADPGGLWIEAPDGLALQLRIARKSSPSAPAPQEPRQASGNAGRAPARSQVRQVKPLYLSHILLFSADVVGATRFYVDALGLRVSDISGDVIAFIHSPHGSDHHLIALAKSHGLGLHHSSWCVPSIDAVGLGMEQMGAAGYAEGWGVGRHVLGSNYFRYVRDPWGSYAEYSYDIDYIAEGQQWPSGDYPPEDSLYVWGPALPPDFIVNYERDA test_WT_idx006558 test +atp CC(C)=CCC/C(C)=C\COP(=O)(O)OP(=O)(O)O MARDARKRTSSNFPQLPPAPDDYPTFPDTSTWPVVFPELPAAPYGGPCRPPQHTSKAAAPRIPADRLPNHVAIVMDGNGRWATQRGLARTEGHKMGEAVVIDIACGAIELGIKWLSLYAFSTENWKRSPEEVRFLMGFNRDVVRRRRDTLKKLGVRIRWVGSRPRLWRSVINELAVAEEMTKSNDVITINYCVNYGGRTEITEATREIAREVAAGRLNPERITESTIARHLQRPDIPDVDLFLRTSGEQRSSNFMLWQAAYAEYIFQDKLWPDYDRRDLWAACEEYASRTRRFGSA test_WT_idx009272 test +l-tyrosine N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MANTEHVRLLGLWSSPFSRRVEWALKLKDVDYEYIEEDIFNKSSQLIELNPVHKAVPVFVHGEKVIAESFVILEYIDETWKQCPLMPQDPHERAMTRFWTKFAEEKMSAAWTATCSLGEEKEKAAKLTVDALEKIEGVLKGKRFFGGESIGYSDIAVGWMSYWLPIWEEVGSTKIVDPLQFPALTSWMRNFLEHPVIKENLPPRDKMIIYFQKRSIEFFPRPRG test_WT_idx009161 test +retinol OC[C@@H](O)C(O)[C@H](O)CO AKPAAENLSLVVHGPGDLRLENYPIPEPGPNEVLLKMHSVGICGSDVHYWQGRIGDFVVKKPMVLGHEASGTVVKVGSLVRHLQPGDRVAIQPGAPRQTDEFCKIGRYNLSPTIFFCATPPDDGNLCRFYKHNANFCYKLPDNVTFEEGALIEPLSVGIHACRRAGVTLGNKVLVCGAGPIGLVNLLAAKAMGAAQVVVTDLSASRLSKAKEVGADFILEISNESPEEIAKKVEGLLGSKPEVTIECTGVETSIQAGIYATHSGGTLVLVGLGSEMTSVPLVHAATREVDIKGVFRYCNTWPMAISMLASKSVNVKPLVTHRFPLEKALEAFETSKKGLGLKVMIKCDPSDQNP test_WT_idx000291 test +nadph CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MTGITRRRLLSLGAGAAFLTAIRPFDSIAQDAHMGHGAASSATATAGRPLPLPPLIEPDASGVVELKVQTGRHSFEEGSEAASAGINGAYLGPLVRLKNGETVTLSVENGMDEETTLHWHGLFVPSALDGGPHNLIAAGAEWKPKVTVNQPASFNWFHPHLHGNTARQAHMGIAGLMVVTDGKDAERGLPEDYGVDDIPLVLQDRRVIEGDKVYQPDIMDLMHGFRGDKLIVNGVVSPEARVPASIVRLRILNGANARNFHIRLSDNRPLLVIASDGGFIGKPEAVERLTISPGERYEVLVDFSKGEAADLLTYGDDSGGDDLHLMRFVVDSTLRGKITAVPDRLDGPDAADEKLSVKRRSFFFDERMAENMKLMMAKPSADPHAGHNMGNMDMSSMSSAMDHDMHGARTSADAGPALEALTSGVEMAIAGKPFDMDRIDVEAKLGSWEIWDLTTKEMPHPFHIHGASFRILSLNGKAPPAHQSGWKDTALIDGKAEILVHFDREGAKSHPFMFHCHVLEHEDVGMMAQFVTV test_WT_idx001099 test +s-adenosyl-l-methionine N#Cc1ccncc1 MTENILRKSDEEIQKEITARVKALESMLIEQGILTTSMIDRMAEIYENEVGPHLGAKVVVKAWTDPEFKKRLLADGTEACKELGIGGLQGEDMMWVENTDEVHHVVVCTLCSCYPWPVLGLPPNWFKEPQYRSRVVREPRQLLKEEFGFEVPPSKEIKVWDSSSEMRFVVLPQRPAGTDGWSEEELATLVTRESMIGVEPAKAV test_WT_idx013042 test +nadp+ O=C1C=CC(=O)c2ccccc21 MAVVYYLLLAGLIACSHALAAGTPALGDDRGRPWPASLAALALDGKLRTDSNATAAASTDFGNITSALPAAVLYPSSTGDLVALLSAANSTPGWPYTIAFRGRGHSLMGQAFAPGGVVVNMASLGDAAAPPRINVSADGRYVDAGGEQVWIDVLRASLARGVAPRSWNDYLYLTVGGTLSNAGISGQAFRHGPQISNVLEMDVITGHGEMVTCSKQLNADLFDAVLGGLGQFGVITRARIAVEPAPARARWVRFVYTDFAAFSADQERLTAPRPGGGGASFGPMSYVEGSVFVNQSLATDLANTGFFTDADVARIVALAGERNATTVYSIEATLNYDNATAAAAAVDQELASVLGTLSYVEGFAFQRDVAYAAFLDRVHGEEVALNKLGLWRVPHPWLNMFVPRSRIADFDRGVFKGILQGTDIVGPLIVYPLNKSMWDDGMSAATPSEDVFYAVSLLFSSVAPNDLARLQEQNRRILRFCDLAGIQYKTYLARHTDRSDWVRHFGAAKWNRFVEMKNKYDPKRLLSPGQDIFN test_WT_idx001936 test +methyl glyoxal OC[C@H]1OC(O)[C@H](O)[C@H](O)[C@@H]1O MKCLVVGHVVRDIVKKGNKVLERLGGGAYYSALALSRFCDVEILTSFSNLPEEWIKELESMAKLQVVPSETTTTYELTYLDGNRRRLKLLERASPIEELPDGEYDVLLMNPVAREVPPALVTSALKKFPFVAVDIQGFIRSSSPGEIQYQPIDGSFLKGVKILHADLGEYQYLQGFSPEFVDVLLLSNGPEPGKAFLHGREYTFEPVHVGVDESTGAGDVFLGAFTGFYSQCPFVQALKRAAAFTALFLKNRSVDFSMDDVNELAMKVEVKRV test_WT_idx009797 test +(s)-malate OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O MFRATITVPCLLLVASLVNSVDVNWYKNALVYQIYPRSFQDSNGDGIGDLNGITARIDHIADIGAQALWLSPIYKSPQVDFGYDISNFTDVDPDYGTLADFDRLVRRAKTLGLKVILDFVPNHSSHEHPWFKKSVQRIKPYDEYYVWRDARIVNGTRQPPNNWLSVFWGSAWEWNDVRQQYYLHQFAAGQPDLNYRSAALDQEMKNVLTFWMDRGVDGFRIDAINHMFEDKRLLDEPSANRTDLSKDDYESLVHVYTRDQNETYDVSRSWRNLMDEHSNRTNSDPRMILTEAYTEFNLTVKYYKSGSTVPFNFMFITDLNNQSTASDFKQLIDRWVGNVPNGSVTNWVSGNHDNHRVASRFGRQRADEILMLTLTLPGIGVVYNGDEIGMEDRPFTYAETVDPAGCNAGPAKYYLKSRDPERTPYQWDNSTSAGFSDRNKTWLPVNDNSRSLNLAAQKKEYYSHYVAFKSMSYLKKQPVIANGSLEVDVIDGKVLSVKRKLGNDTVIVMVNFSKNPVTINMSTLHPPADLVVYANNVIGSGLSHGNWIYPTSMTIPGSNSAIFTNYKLYWRYWQGVDGL test_WT_idx011111 test +21-dehydrocortisol O=[N+]([O-])c1ccc(Cl)c(Cl)c1 MVSQETIKHVKDLIAENEIFVASKTYCPYCHAALNTLFEKLKVPRSKVLVLQLNDMKEGADIQAALYEINGQRTVPNIYINGKHIGGNDDLQELRETGELEELLEPILAN test_WT_idx002367 test +ctp CC(=O)C(=O)[O-] MATTAAAAAATLSAAATAKTGRKNHQRHHVLPARGRVGAAAVRCSAVSPVTPPSPAPPATPLRPWGPAEPRKGADILVEALERCGVSDVFAYPGGASMEIHQALTRSPVITNHLFRHEQGEAFAASGYARASGRVGVCVATSGPGATNLVSALADALLDSVPMVAITGQVPRRMIGTDAFQETPIVEVTRSITKHNYLVLDVEDIPRVIQEAFFLASSGRPGPVLVDIPKDIQQQMAVPVWDTSMNLPGYIARLPKPPATELLEQVLRLVGESRRPILYVGGGCSASGDELRRFVELTGIPVTTTLMGLGNFPSDDPLSLRMLGMHGTVYANYAVDKADLLLAFGVRFDDRVTGKIEAFASRAKIVHIDIDPAEIGKNKQPHVSICADVKLALQGLNALLDQSTTKTSSDFSAWHNELDQQKREFPLGYKTFGEEIPPQYAIQVLDELTKGEAIIATGVGQHQMWAAQYYTYKRPRQWLSSAGLGAMGFGLPAAAGASVANPGVTVVDIDGDGSFLMNIQELALIRIENLPVKVMVLNNQHLGMVVQWEDRFYKANRAHTYLGNPECESEIYPDFVTIAKGFNIPAVRVTKKSEVRAAIKKMLDTPGPYLLDIIVPHQEHVLPMIPSGGAFKDMILDGDGRTVY test_WT_idx008185 test +l-alanyl-l-alanyl-l-alanine OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O MAVPENVVGTIKQSSPPKKVIIDTDPGIDDAMAIFFALKSPELDVIALTTIYGNVRTPTATVNALHLLEFAGREDIPVSEGFRTSLRGELKERIADFVHGADGLGNTYPTLSDRKPIDTFAPDYLIQKVNEFPGEITIVALGPLTNLAAAVECDPTFAKKVGQIIILGGAFQVNGNVNPAAEANIYGDPEAADIIFTCGADILVVGINITHQVYWTGKDLEDLGRSDSKFGKYLYAASHFYATYHREAYAIDAIYLHDPATMVAAVDPSLMTYATGAVRVQKDGICKGLTLFNNSNKVWHDPTDWCGIPPVKVAVTVDRERVASLLKERLTAP test_MD_idx007119 test +d-talose N[C@@H](CCS)C(=O)O MSDKLPYKVADIGLAAWGRKALDIAENEMPGLMRMRERYSASKPLKGARIAGCLHMTVETAVLIETLVTLGAEVQWSSCNIFSTQDHAAAAIAKAGIPVYAWKGETDEEYLWDIEQTLYFKDGPLNMILDDGGDLTNLIHTKYPQLLPGIRGISEETTTGVHNLYKMMANGILKVPAINVNDSVTKSKFDNLYGCRESLIDGIKRATDVMIAGKVAVVAGYGDVGKGCAQALRGFGARVIITEIDPINALQAAMEGYEVTTMDEACQEGNIFVTTTGCIDIILGRHFEQMKDDAIVCNIGHFDVEIDVKWLNENAVEKVNIKPQVDRYRLKNGRRIILLAEGRLVNLGCAMGHPSFVMSNSFTNQVMAQIELWTHPDKYPVGVHFLPKKLDEAVAEAHLGKLNVKLTKLTEKQAQYLGMSCDGPFKPDHYRY test_MD_idx001860 test +hexacyanoferrate(iii) CP(=O)(O)CC[C@H](N)C(=O)O MLIRDAVPGDLPGILEIHNEAIANSTAIWDETPADLDERRRWFDDRRANGFPVLVADVDGVVAGYASYGVWRAKSSYRHTVENSVYVHVDHHRRGIATALMTELIERARAGGIHVIVASVESTNATSVALHERFGFRIVAHMPEVGRKFGRWLDMTYLQLTL test_WT_idx008262 test +benzaldehyde N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MGDNIVLYYFDARGKAELIRLIFAYLGIEYTDKRFGVNGDAFVEFKNFKKEKDTPFEQVPILQIGDLILAQSQAIVRYLSKKYNICGESELNEFYADMIFCGVQDIHYKFNNTNLFKQNETTFLNEDLPKWSGYFEKLLKKNHTNNNNDKYYFVGNNLTYADLAVFNLYDDIETKYPSSLKNFPLLKAHNEFISNLPNIKNYITNRKESVF test_MD_idx001180 test +h2o2 N[C@@H](CO)C(=O)O MPNITWCDLPEDVSLWPGLPLSLSGDEVMPLDYHAGRSGWLLYGRGLDKQRLTQYQSKLGAAMVIVAAWCVEDYQVIRLAGSLTARATRLAHEAQLDVAPLGKIPHLRTPGLLVMDMDSTAIQIECIDEIAKLAGTGEMVAEVTERAMRGELDFTASLRSRVATLKGADANILQQVRENLPLMPGLTQLVLKLETLGWKVAIASGGFTFFAEYLRDKLRLTAVVANELEIMDGKFTGNVIGDIVDAQYKAKTLTRLAQEYEIPLAQTVAIGDGANDLPMIKAAGLGIAYHAKPKVNEKAEVTIRHADLMGVFCILSGSLNQK test_WT_idx003087 test +trans-3-octenoyl-coa O=C(O)/C=C/c1ccc(O)cc1 MEKDTKQVDIIFRSKLPDIYIPNHLPLHSYCFENISEFSSRPCLINGANKQIYTYADVELNSRKVAAGLHKQGIQPKDTIMILLPNSPEFVFAFIGASYLGAISTMANPLFTPAEVVKQAKASSAKIIVTQACHVNKVKDYAFENDVKIICIDSAPEGCLHFSVLTQANEHDIPEVEIQPDDVVALPYSSGTAGLPKGVMLTHKGLVTSVAQQVDGENPNLYIHSEDVMLCVLPLFHIYSLNSVLLCGLRVGAAILIMQKFDIVSFLELIQRYKVTIGPFVPPIVLAIAKSPMVDDYDLSSVRTVMSGAAPLGKELEDTVRAKFPNAKLGQGYGMTEAGPVLAMCLAFAKEPFEIKSGACGTVVRNAEMKIVDPKTGNSLPRNQSGEICIRGDQIMKGYLNDPEATARTIDKEGWLYTGDIGYIDDDDELFIVDRLKELIKYKGFQVAPAELEALLLNHPNISDAAVVPMKDEQAGEVPVAFVVRSNGSTITEDEVKDFISKQVIFYKRIKRVFFVDAIPKSPSGKILRKDLRAKLAAGLPN test_MD_idx009114 test +cu2+ CN(C)C(=N)NCCC[C@H](N)C(=O)O MASLGHPATFGRATHVVVRALPESLAQQALRRTKGDEVDFARAERQHQLYVGVLGSKLGLQVVQLPADESLPDCVFVEDVAVVCEETALITRPGAPSRRKEADMMKEALEKLQLNIVEMKDENATLDGGDVLFTGREFFVGLSKRTNQRGAEILADTFKDYAVSTVPVVDALHLKSFCSMAGPNLIAIGSSESAQKALKIMQQMSDHRYDKLTVPDDTAANCIYLNIPSKGHVLLHRTPEEYPESAKVYEKLKDHMLIPVSNSELEKVDGLLTCSSVLINKKVDS test_WT_idx003823 test +l-phenylalanine CC(O)=Nc1ccc([N+](=O)[O-])cc1 MRHGDISSSNDTVGVAVVNYKMPRLHTAAEVLDNARKIAEMIVGMKQGLPGMDLVVFPEYSLQGIMYDPAEMMETAVAIPGEETEIFSRACRKANVWGVFSLTGERHEEHPRKAPYNTLVLIDNNGEIVQKYRKIIPWCPIEGWYPGGQTYVSEGPKGMKISLIICDDGNYPEIWRDCAMKGAELIVRCQGYMYPAKDQQVMMAKAMAWANNCYVAVANAAGFDGVYSYFGHSAIIGFDGRTLGECGEEEMGIQYAQLSLSQIRDARANDQSQNHLFKILHRGYSGLQASGDGDRGLAECPFEFYRTWVTDAEKARENVERLTRSTTGVAQCPVGRLPYEGLEKEA test_WT_idx003474 test +cellotriose N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKIVLVLYDAGKHAADEEKLYGCTENKLGIANWLKDQGHELITTSDKEGETSELDKHIPDADIIITTPFHPAYITKERLDKAKNLKLVVVAGVGSDHIDLDYINQTGKKISVLEVTGSNVVSVAEHVVMTMLVLVRNFVPAHEQIINHDWEVAAIAKDAYDIEGKTIATIGAGRIGYRVLERLLPFNPKELLYYDYQALPKEAEEKVGARRVENIEELVAQADIVTVNAPLHAGTKGLINKELLSKFKKGAWLVNTARGAICVAEDVAAALESGQLRGYGGDVWFPQPAPKDHPWRDMRNKYGAGNAMTPHYSGTTLDAQTRYAEGTKNILESFFTGKFDYRPQDIILLNGEYVTKAYGKHDKK test_WT_idx007050 test +nad+ CSCC[C@H](N)C(=O)O MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTATDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE test_MD_idx000725 test +biapenem CC(=O)C(=O)[O-] MVAMMNLVPGDGVPGDSDPGETAEWLEALESTLAHCGPARARFLLEQLEAHARELGLERGAQPYSAYRNTLSLEHQGAYPGDLELDERITSILRWNALAMVVRANHAYGDLGGHIASYASAAEIFEVGFQHFFRGEEGGEQRTADLVFFQPHSAPGIYARAFLEGRLSEAQLASYRQEVAGDGLCSYPHPWLMPDFWQFPTGSMGIGPLNAVYQARFMRYLQHRAWPYRAHVWGVFGDGEMDEPESIAGLTLAARKQLDNLTFIVNCNLQRLDGPVRGNGQIIQELESLFSGAGWNVIKVLWGSEWDALFARDSEHVLLRQLAATPDGQFQTLGANDGAYNLEHFFNQHPALQRLVEHMSSAEINALNAGGHDFRKLYAAFAAAKACKGRPTVILAKTKKGYGMSAAGESRMTAHQAKKLDVQALLAFRDRFHLPLSDAQVEQLQFYRPDENSREMRYLRERRNGLGGSLPSRRPQARTLPVPALEVMGGFALHAEGKEMSTTMAAVRMLGAWLKAPELGPRVVPIVADEARTFGMASLFRQIGIYSPHGQRYEPEDASSLLSYRESRDGQLLEEGITEAGALSSWVAAATSYAVHGEPMLPVYIYYSMFGFQRVGDLIWAAADQRARGLLLGATAGRTTLGGEGLQHQDGSSLVMAAMVPNCRAWEPCFAGRLAVILEHAARRMLVEQCDEFHYVAVMNESYPHPSLPPEAHAAVLRGMYRFAEQPVEHALGRVRLLGSGAILREVIAASELLAADWGIASEVFSVTSFSELARDARDVQRGQRLGLGGSSHVAQCLVGDAPVIAATDYVRAWPQLIAEYVPAPYVTLGTDGFGRSDTRQRLRQFFEVDRFSVVLASLQALVDDGLLEVDVMAQARARYPALDAAGPWYR test_WT_idx007289 test +l-altritol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MEKVTNSDLKSSVDGGVVDVYGEDSATIEHNITPWSLSVSSGYSLLRDPRYNKGLAFTEKERDTHYLRGLLPPVVLDQKLQEKRLLNNIRQYQFPLQKYMALTELQERNERLFYKLLIDNVEELLPIVYTPTVGEACQKFGSIFRRPQGLFISLKDKGKILDVLKNWPERNIQVIVVTDGERILGLGDLGCQGMGIPVGKLALYSALGGVRPSACLPVTIDVGTNNEKLLNDEFYIGLRQKRATGQEYSELLNEFMSAVKQNYGEKVLIQFEDFANHNAFELLAKYSDTHLVFNDDIQGTASVVLAGLVSAQKLTNSPLAEHTFLFLGAGEAGTGIAELIALYMSKQMNASVEESRKKIWLVDSKGLIVNSRKDSLQDFKKPWAHEHEPVKDLLGAIKAIKPTVLIGSSGVGRSFTKEVIEAMSSINERPLIMALSNPTTQSECTAEEAYTWSKGRAIFASGSPFDPVEYEGKVFVSTQANNAYIFPGFGLGLVISGAIRVHDDMLLAAAEALAGQVSKENYEKGMIYPSFSSIRKISAQIAANVATKAYELGLAGRLPRPKDIVKCAESSMYSPTYRLYR test_WT_idx000750 test +geraniol CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O MLKVISSLLVYMTASVMAVASPLAHSGEPSGEYPTVNEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEAEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSANVLYGGCAVHELSRTSAGNVADADLAEWPTSVERIQKHYPEAEVVIPGHGLPGGLDLLQHTANVVKAHKNRSVAE test_WT_idx011859 test +reduced glutathione Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MQFEPLFNPKSVAVIGASDRKESVGYAVMNNMIKGGYKGNLYPVGRKPELFGKKCYAKIGQIEEKVDLAVIAIPAKFVPGVCIECGEAGVKGLIIITAGFAEAGEEGKKMCIEIQATCQKYNMRMIGPNCLGIINPRDGVNASFASVMPEAGGVAFISQSGALCTAILDWAANQHVGFSYFVSIGSSIDTDYADLFEFFAKDPKVTSILMYIESIKDAKKFVLRAREFAADKPIILLKAGKSSEGAAAAMSHTGSLAGNDAVYDAVFDRCGCIRVDSICDLWDCAHVLATQNIPQNNRLCIITNAGGPGVISTDRLVSVHGHLAKLSESTMNELNAFLSPFWSHSNPVDVLGDATAGVYQKTLDIVIKDPQIDGVVVVLTPQAMTDPVAVAKSLVEHGPYQKPVLASWMGQSEVEAGVKILEEGKIPNFETPERAVTAFGYIMRHPDIAAKLKEIPKYLDVQVDYEGAKKLIADVVADGRTTFTEYEGKMMFSKYGIPIKGMAKASTEDEAVAEAMKIGTPVVMKILSPDIMKKTDVGGVKVKLTTEEEIRKAYRDIMTSVKEKKPEARIHGVLLEKMVGFKYECIIGCKKDPLFGPVIVFGMGGVTVELYKDTNIALPPIGLQEADRLIDGTKISKLLRGYRGMPACDVEGLKKILVQFSKMIMDFPEISEVDINPLAVSYEEFLVLDAKIVLDKNMIGKEVPKYSHLVIQP test_MD_idx009125 test +1-(2-carboxyphenylamino)-1-deoxy-d-ribulose 5-phosphate O=C(CO)[C@@H](O)[C@H](O)COP(=O)(O)O MSSRKELANAIRALSMDAVQKAKSGHPGAPMGMADIAEVLWRDFLNHNPTNPSWADRDRFVLSNGHGSMLIYSLLHLTGYDLPMSELQNFRQLHSKTPGHPEVGYTAGVETTTGPLGQGIANAVGMAIAEKTLAAQFNRPGHDIVDHFTYVFMGDGCMMEGISHEVCSLAGTLKLGKLIAFYDDNGISIDGHVEGWFTDDTAKRFEAYGWHVIRGIDGHDADAIKRATEEARAVTDKPSLLMCKTIIGFGSPNKQGTHDSHGAPLGDAEIALTREQLGWKYAPFEIPSEIYAQWDAKEAGQAKESAWNEKFAAYEKAFPQEAAEFTRRMKGDMPADFDAKANEFIAKLQANPSKIASRKASQNTIEAFGPLLPEFLGGSADLAPSNLTLWSGSKAINEDAAGNYIHYGVREFGMTAIANGIALHGGFLPYTSTFLMFVEYARNAVRMAALMKQRQVMVYTHDSIGLGEDGPTHQPVEQVASLRVTPNMSTWRPCDQVESAVAWKYGVERQDGPTALILSRQNLAQQERTEEQLANIARGGYVLKDCAGQPQIIFIATGSEVELAVAAYEKLTAEGVKARVVSMPSTDAFDKQDAAYRESVLPKAVSARVAIEAGIADYWFKYVGLNGAIVGMTTFGESAPAELLFEEFGFTVDNVIAKAKALL test_WT_idx008177 test +nadph C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MAWPGPLLLKDRKGRAYLVFPKEGGVFHHHKGSVPHEALLEAGPGGVVRTHLGEELSVHRPTLEEYLLHMKRSATPTYPKDASAMVTLLDLAPGMRVLEAGTGSGGLTLFLARAVGEKGLVESYEARPHHLAQAERNVRAFWQVENVRFHLGKLEEAELEEAAYDGVALDLMEPWKVLEKAALALKPDRFLVAYLPNITQVLELVRAAEAHPFRLERVLEVGWREWEVRLPVAHPRFQQVGHTAFLVALRRWKAS test_WT_idx002057 test +propanal Cc1ncc(COP(=O)(O)O)c(C=O)c1O MMEPSEYHEYQARGKEMVDYICQYLSTVRERQVTPNVKPGYLRAQIPSSAPEEPDSWDSIFGDIEQIIMPGVVHWQSPHMHAYYPALTSWPSLLGDMLADAINCLGFTWASSPACTELEMNIMDWLAKMLGLPDFFLHHHPSSQGGGVLQRTVSESTLIALLAARKNKILEMKAHEPNADESSLNARLVAYASDQAHSSVEKAGLISLVKIKFLPVDDNFSLRGEALQKAIEEDKQQGLVPVFVCATLGTTGVCAFDKLSELGPICAREGLWLHVDAAYAGTAFLRPELRGFLKGIEYADSFTFNPSKWMMVHFDCTGFWVKDKYKLQQTFSVNPIYLRHANSGVATDFMHWQIPLSRRFRSIKLWFVIRSFGVKNLQAHVRHGTDMAKYFESLVRSDPVFEIPAERHLGLVVFRLKGPNCLTESVLKEIAKTGQVFLIPATIQDKLIIRFTVTSQFTTKDDILRDWNLIREAANLVLSQHCTSQPSPRAKNLIPPPVTRDSKDLTNGLSLESVNEGGDDPVQVRKIFRLPGDSLETTMDPFDDCFSEEASDTTKHKLSSFLFSYLSVQNKKKTMRSLSCNSMPMSAQKSPPPDASVKHGGFFRARIFSGFPEEMMMMKKGGFKKLIKFYSVPSFPECSSQCGTLQLPCCPLQAMV test_WT_idx003975 test +s-adenosyl-l-methionine N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MIAITGATGQLGHYVIESLMKTVPASQIVAIVRNPAKAQALAAQGITVRQADYGDEAALTSALQGVEKLLLISSSEVGQRAPQHRNVINAAKAAGVKFIAYTSLLHADTSPLGLADEHIETEKMLADSGIVYTLLRNGFYSENYLASAPAALEHGVFIGAAGDGKIASATRADYAAAAARVISEAGHEGKVYELAGDSAWTLTQLAAELTKQSGKQVTYQNLSEADFAAALKSVGLPDGLADMLADSDVGASKGGLFDDSKTLSKLIGHPTTTLAESVSHLFNVNN test_MD_idx004763 test +p-nitrophenyl-beta-d-glucoside OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O MTSQSTTPLGNLEETPKPDIRFPSDFVWGVATASFQIEGSTTADGRGPSIWDTFCATPGKVENGDTGDPACDHYNRYRDDVALMRELGVGAYRFSIAWPRIQPEGKGTPVEAGLDFYDRLVDCLLEAGIEPWPTLYHWDLPQALEDAGGWPNRDTAKRFADYAEIVYRRLGDRITNWNTLNEPWCSAFLGYASGVHAPGRQEPAAALAAAHHLMLGHGLAAAVMRDLAGQAGRSVRIGVAHNQTTVRPYTDSEADRDAARRIDALRNRIFTEPLVKGRYPEDLIEDVAAVTDYSFVQDGDLKTISANLDMMGVNFYYPSWVSGNRENGGSDRLPDEGYSPSVGSEHVVEVDPGLPVTAMGWPIDPTGLYDTLTRLANDYPGLPLYITENGAAFEDKVVDGAVHDTERIAYLDSHLRAAHAAIEAGVPLKGYFAWSFMDSFEWALGYGKRFGIVHVDYESQTRTVKDSGWWYSRVMRNGGIFGQE test_MD_idx006962 test +h2o2 N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MEKIYYDADISIQPLADKRIAVIGYGSQGHAHAQNLRDSGFDVVIGLPPGLDWAKAEADGFRVMAVGEAVEESDVIMILLPDERQPAVYEREIRPYLTAGKALAFAHGFNIHFSQIQPPKDVDVFMVAPKGPGHLVRRVYEAGGGVPALIAVHQDASGQAKDLALAYARGIGAGRAGILTTTFREETETDLFGEQAVLCGGLSALIKAGFETLVEAGYQPEIAYFECLHEMKLIVDLIYEGGLEYMRYSISDTAQWGDFTSGPRIINEETKKEMRRILADIQSGAFAKSWILENQANRPMFNAINRRELEHPIEVVGRKLRSMMPFIKAKRPGDDRVPATADRA test_MD_idx003203 test +atp C[N+](C)(C)CCO MAAEATAVAGSGAVGGCLAKDGLQQSKCPDTTPKRRRADDLSRDAERRAYQWCREYLGGAWRRVQPEELRVYPVSGGLSNLLFRCSLPDHLPSVGEEPREVLLRLYGAILQGVDSLVLESVMFAILAERSLGPQLYGVFPEGRLEQYIPSRPLKTQELREPVLSAAIATKMAQFHGMEMPFTKEPHWLFGTMERYLKQIQDLPPTGLPEMNLLEMYSLKDEMGNLRKLLESTPSPVVFCHNDIQEGNILLLSEPENADSLMLVDFEYSSYNYRGFDIGNHFCEWVYDYTHEEWPFYKARPTDYPTQEQQLHFIRHYLAEAKKGETLSQEEQRKLEEDLLVEVSRYALASHFFWGLWSILQASMSTIEFGYLDYAQSRFQFYFQQKGQLTSVHSSS test_MD_idx006088 test +phenazine methosulfate N[C@@H](CO)C(=O)O MMSGEPLHVKTPIRDSMALSKMAGTSVYLKMDSAQPSGSFKIRGIGHFCKRWAKQGCAHFVCSSAGNAGMAAAYAARQLGVPATIVVPSTTPALTIERLKNEGATVKVVGELLDEAFELAKALAKNNPGWVYIPPFDDPLIWEGHASIVKELKETLWEKPGAIALSVGGGGLLCGVVQGLQEVGWGDVPVIAMETFGAHSFHAATTAGKLVSLPKITSVAKALGVKTVGAQALKLFQEHPIFSEVISDQEAVAAIEKFVDDEKILVEPACGAALAAVYSHVIQKLQLEGNLRTPLPSLVVIVCGGSNISLAQLRALKEQLGMTNRLPK test_WT_idx004218 test +glyoxylate CC(=O)C(C)=O MELFLAGRRVLVTGAGKGIGRGTVQALHATGARVVAVSRTQADLDSLVRECPGIEPVCVDLGDWEATERALGSVGPVDLLVNNAAVALLQPFLEVTKEAFDRSFEVDLRAVIQVSQIVARGLIARGVPGAIVNVSSQCSQRAVTNHSVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTSMGQATWSDPHKAKTMLNRIPLGKFAEVEHVVNAILFLLSDRSGMTTGSTLPVEGGFWAC test_MD_idx002520 test +(s)-alpha-tetralol N[C@@H](CCC(=O)O)C(=O)O MASQSSVAVISSAAARGESFPDSKKPIGSVRFQQPLRLSFSYCKSGNMSSRICAMAKPNDAETLSSSVDMSLSPRVQSLKPSKTMVITDLAATLVQSGVPVIRLAAGEPDFDTPKVVAEAGINAIREGFTRYTLNAGITELREAICRKLKEENGLSYAPDQILVSNGAKQSLLQAVLAVCSPGDEVIIPAPYWVSYTEQARLADATPVVIPTKISNNFLLDPKDLESKLTEKSRLLILCSPSNPTGSVYPKSLLEEIARIIAKHPRLLVLSDEIYEHIIYAPATHTSFASLPDMYERTLTVNGFSKAFAMTGWRLGYLAGPKHIVAACSKLQGQVSSGASSIAQKAGVAALGLGKAGGETVAEMVKAYRERRDFLVKSLGDIKGVKISEPQGAFYLFIDFSAYYGSEAEGFGLINDSSSLALYFLDKFQVAMVPGDAFGDDSCIRISYATSLDVLQAAVEKIRKALEPLRATVSV test_WT_idx009489 test +7-methoxycoumarin CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@H]12)c1ccco1 QPANAKANIQQQLSELEKNSGGRLGVALIDTADNSQILYRGDERFPMCSTSKVMAVSALLKQSETDKNLLAKRMEIKQSDLVNYNPIAEKHLDTGMTLAEFSAATIQYSDNTAMNKILEHLGGPAKVTEFARTIGDKTFRLDRTEPTLNTAIPGDKRDTTSPQAMAISLQNLTLGKALAEPQRAQLVEWMKGNTTGGASIRAGLPTTWVVGDKTGSGDYGTTNDIAVIWPANHAPLVLVTYFTQPQQNAEARKDVLAAAAKIVTAGL test_WT_idx003567 test +1-octanol O=CC(=O)c1ccccc1 MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF test_WT_idx000490 test +nitroethane N[C@@H](CO)C(=O)O MNTQQLAKLRSIVPEMRRVRHIHFVGIGGAGMGGIAEVLANEGYQISGSDLAPNPVTQQLMNLGATIYFNHRPENVRDASVVVVSSAISADNPEIVAAHEARIPVIRRAEMLAELMRFRHGIAIAGTHGKTTTTAMVSSIYAEAGLDPTFVNGGLVKAAGVHARLGHGRYLIAEADESDASFLHLQPMVAIVTNIEADHMDTYQGDFENLKQTFINFLHNLPFYGRAVMCVDDPVIRELLPRVGRQTTTYGFSEDADVRVEDYQQIGPQGHFTLLRQDKEPMRVTLNAPGRHNALNAAAAVAVATEEGIDDEAILRALESFQGTGRRFDFLGEFPLEPVNGKSGTAMLVDDYGHHPTEVDATIKAARAGWPDKNLVMLFQPHRFTRTRDLYDDFANVLTQVDTLLMLEVYPAGEAPIPGADSRSLCRTIRGRGKIDPILVPDPARVAEMLAPVLTGNDLILVQGAGNIGKIARSLAEIKLKPQTPEEEQHD test_WT_idx004648 test +2,6-dimethoxyphenol N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1 MSRLSAAVVAIDGPAGTGKSSVSRRLARELGARFLDTGAMYRIVTLAVLRAGADPSDIAAVETIASTVQMSLGYDPDGDSCYLAGEDVSVEIRGDAVTRAVSAVSSVPAVRTRLVELQRTMAEGPGSIVVEGRDIGTVVFPDAPVKIFLTASAETRARRRNAQNVAAGLADDYDGVLADVRRRDHLDSTRAVSPLQAAGDAVIVDTSDMTEAEVVAHLLELVTRRSEAVR test_WT_idx002786 test +atp OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O MAALRQPQVAELLAEARRAFREEFGAEPELAVSAPGRVNLIGEHTDYNQGLVLPMALELMTVLVGSPRKDGLVSLLTTSEGADEPQRLQFPLPTAQRSLEPGTPRWANYVKGVIQYYPAAPLPGFSAVVVSSVPLGGGLSSSASLEVATYTFLQQLCPDSGTIAARAQVCQQAEHSFAGMPCGIMDQFISLMGQKGHALLIDCRSLETSLVPLSDPKLAVLITNSNVRHSLASSEYPVRRRSCEEVARALGKESLREVQLEELEAARDLVSKEGFRRARHVVGEIRRTAQAAAALRRGDYRAFGRLMVESHRSLRDDYEVSCPELDQLVEAALAVPGVYGSRMTGGGFGGCTVTLLEASAAPHAMRHIQEHYGGTATFYLSQAADGAKVLCL test_MD_idx006154 test +2-oxobutyrate NCCCCN MEESMKQASVMENLRSVVFKESESLEGTCAKIRGYDFNNGIDYSQILKSMVSTGFQASNLGDAIETVNQMLDWRLSHEQVTEDCSQEEKNPTYRESIKCKIFLGFTSNLISSGVRDIIRYLVQHHMVDVIVTTTGGIEEDLIKCLADTFKGEFSLPGAELRSKGLNRIGNLLVPNDNYCKFEDWIIPIFDQMLEEQKAKNVLWTPSKLIMRLGKEINNESSYLYWAYKNDIPVFCPGLTDGSLGDMLYFHTFRNPGLIVDVVQDIRAINSEAVHANPRKTGMIILGGGLPKHHICNANMMRNGADYAVFINTAQEFDGSDSGARPDEAVSWGKIRGSAKSVKVHCDATIAFPLLVAETFAAKREQSAEPSS test_WT_idx002419 test +4-androsten-3alpha-ol-17-one O=C(O)c1cc([O-])ccc1O MNTAPNTQSTSARAAYYRRIDAFALTPLWESLHALVPKTPTTAIEPALWRYAEVRPLLAESGELISAMEAERRVLILENPALRGQSAITQSLYAGLQLILPGEVAPAHRHSQSALRLVLEGETAFTAVDGERIPMTPGDFIITPAHTWHDHGNTGNDAVVWLDGLDIPLVRFFEAGFAEKAEESVQRVSRAEGDSLARYGSNLVPLDSRRDAAQPSRLCHYPYKHTRAALADLARGDADPHYGHALRFNNPETGHSPMPTIGTFIQLLPAGFETRTRRSTDSTIVCCLEGGGTAQVGERTFQFAQNDIFVIPSWSALRLQAGPETVLFSYSDRPVQQALGLWKEERI test_WT_idx001254 test +nadp+ O=C(O)CC(=O)C(=O)O MVQRLLPGAHICRRSFNSSAIIKSSALTLKEALENVIPKKRDAVKKLKACYGSTFVGPITISSVLGGMRGNQSMFWQGTSLDPEHGIKFQGLTIEECQNRLPNTGIDGDNFLPESMLWLLMTGGVPTFQQAASFRKELAIRGRKLPHYTEKVLSSLPKDMHPMTQLAIGLASMNKGSLFATNYQKGLIGKMEFWKDTLEDSLNLIASLPLLTGRIYSNITNEGHPLGQYSEEVDWCTNICSLLGMTNGTNSSNTCNLTSQQSLDFINLMRLYTGIHVDHEGGNVSAHTTHLVGSALSDPYLSYSSGIMGLAGPLHGLAAQEVVRFLIEMNSNISSIAREQEIKDYLWKILNSNRVIPGYGHAVLRKPDPRFTAMLEFAQKRPIEFENDKNVLLMQKLAEIAPKVLLEHGKSKNPFPNVDSASGILFYHYGIRELLFFTVIFGCSRAMGPLTQLVWDRILGLPIERPKSLNLEGLEALTKASNVNKL test_WT_idx002230 test +d-threitol NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](O)[C@@H](O)[C@@H]1O MDIKKIIEEKCNIVVDSIKLIGEGYDSKAYIVNNEYVFKIKFSANKKKGYEKEKAIYDFLNKKLNTNIKIPNIEYSYISEELSILGYKEIKGTFLTPEIYFALSKEKQELLKQDIAMFLRQMHDLDYSEISSYTIDNKQNVLEEYQLLKETIYDSLTDIEKQYVEEFMQRLNSTTIFDGKKCLCHNDFSCNHLLLDDENRLCGVIDFGDSGIIDEYCDFIYLLEDSEEEIGVSFGEDILRLYGNIDISKAKEYQDVVEQYYPIETIVYGIKNNRPDFIEKGRKEIYIRTRKDEKLRK test_WT_idx009618 test +mg2+ OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O MSNINYAPTVWSRADALKVNENDPTTTQPLVSPDFPVMSDTVFIWDTMPLRQLDGTIVSVNGWSVIITLTADRHPDDPQYLGANGRYDIKRDWEDRHGRARMCYWYSRTGKDWIFGGRVMAEGVSPTTREWAGTPILLNDNGDIDLYYTCVTPGAAIAKVRGRIVTSDKGVELKDFTDVKILFQADGTYYQTEAQNSTWNFRDPSPFIDPNDGKLYMVFEGNVAGERGSHTVGAAELGPVPPGHEEIGGARFQVGCIGLAVAKDLSGEEWEILPPLVTAVGVNDQTERPHYVFQDGKYYLFTISHKFTYADGVTGPDGVYGFVGEHLFGPYRPMNASGLVLGNPPAQPFQTYSHCVMPNGLVTSFIDSVPTTGEDYRIGGTEAPTVRILLKGDRSFVQEVYDYGYIPAMKDITLS test_WT_idx008627 test +chorismate CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O MASAILASLLHPSEVLALVQYKLSPKTQHDYSNDKTRQRLYHHLNMTSRSFSAVIQDLDEELKDAICLFYLVLRGLDTIEDDMTIDLDTKLPYLRTFHEIIYQKGWTFTKNGPNEKDRQLLVEFDAIIEGFLQLKPAYQTIIADITKRMGNGMAHYATAGIHVETNADYDEYCHYVAGLVGLGLSEMFSACGFESPLVAERKDLSNSMGLFLQKTNIARDYLEDLRDNRRFWPKEIWGQYAETMEDLVKPENKEKALQCLSHMIVNAMEHIRDVLEYLSMIKNPSCFKFCAIPQVMAMATLNLLHSNYKVFTHENIKIRKGETVWLMKESDSMDKVAAIFRLYARQINNKSNSLDPHFVDIGVICGEIEQICVGRFPGSTIEMKRMQAGVLGGKTGTVLAAAAAVAGAVVINNALA test_WT_idx009182 test +l-malate N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MSGGSARSLGKGSAPPGPVPEGLIRVYSMRFCPFAQRTLLVLNAKGIRHQVININLKNKPEWFFQKNPSGLVPVLENSQGQLIYESAITCEYLDEAYPGKKLLPDDPYEKACQKMVFELSSKVPPLLIRFIRRENEADCSGLKEELRKEFSKLEEVLTKKKTTYFGGSSLSMIDYLIWPWFERLEALELNECIDHTPKLKLWMAAMMKDPAVSALHIEPRDLRAFNDLYLQNSPEACDYGL test_WT_idx002015 test +glutathione c1ccc2[nH]ccc2c1 MFEKGSLIPYLTAGDPSVEKTLEFLLAVEEFAGLIELGIPFSDPMADGKTIQESHYRALRNGFKLDDTFRILREFRRHSSTPVILMTYYNPVFRTGVKKFLGEAKASGADGILVVDLPVSHAGEFLDAAKEEGLKTVFLAAPNTPDERLREIDKASTGFVYLISLYGTTGARDRLPETAFEFVRRARKICNNKLAVGFGVSRREQVEELLKAGADGVVVGSALIELISRSENPVEELRRKVAELSGYSRAL test_WT_idx012997 test +dgtp O=C(O)C(C(=O)O)c1ccccc1 MQQASTPTIGMIVPPAAGLVPADGARLYPDLPFIASGLGLGSVTPEGYDAVIESVVDHARRLQKQGAAVVSLMGTSLSFYRGAAFNAALTVAMREATGLPCTTMSTAVLNGLRALGVRRVALATAYIDDVNERLAAFLAEESLVPTGCRSLGITGVEAGARVDTATLVDLCVRAFEAAPDSDGILLSCGGLLTLDAIPEVERRLGVPVVSSSPAGFWDAVRLAGGGAKARPGYGRLFDES test_MD_idx007995 test +glycolate Cc1ncc(COP(=O)(O)O)c(C=O)c1O MKPLSWSEAFGKGAGRIQASTIRELLKLTQRPGILSFAGGLPAPELFPKEEAAEAAARILREKGEVALQYSPTEGYAPLRAFVAEWIGVRPEEVLITTGSQQALDLVGKVFLDEGSPVLLEAPSYMGAIQAFRLQGPRFLTVPAGEEGPDLDALEEVLKRERPRFLYLIPSFQNPTGGLTPLPARKRLLQMVMERGLVVVEDDAYRELYFGEARLPSLFELAREAGYPGVIYLGSFSKVLSPGLRVAFAVAHPEALQKLVQAKQGADLHTPMLNQMLVHELLKEGFSERLERVRRVYREKAQAMLHALDREVPKEVRYTRPKGGMFVWMELPKGLSAEGLFRRALEENVAFVPGGPFFANGGGENTLRLSYATLDREGIAEGVRRLGRALKGLLALV test_WT_idx002511 test +benzyl alcohol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MPNKITKEALTFDDVSLIPRKSSVLPSEVSLKTQLTKNISLNIPFLSSAMDTVTESQMAIAIAKEGGIGIIHKNMSIEAQRKEIEKVKTYKFQKTINTNGDTNEQKPEIFTAKQHLEKSDAYKNAEHKEDFPNACKDLNNKLRVGAAVSIDIDTIERVEELVKAHVDILVIDSAHGHSTRIIELIKKIKTKYPNLDLIAGNIVTKEAALDLISVGADCLKVGIGPGSICTTRIVAGVGVPQITAICDVYEACNNTNICIIADGGIRFSGDVVKAIAAGADSVMIGNLFAGTKESPSEEIIYNGKKFKSYVGMGSISAMKRGSKSRYFQLENNEPKKLVPEGIEGMVPYSGKLKDILTQLKGGLMSGMGYLGAATISDLKINSKFVKISHSSLKESHPHDVFSIT test_WT_idx000442 test +sedoheptulose 1,7-bisphosphate Cn1c(O)nc2c1c(O)nc(=O)n2C MSRPLRVTIIGAGIGGLSAAVALRKIGADVTVVERAPELRAAGAGICMWPNGAQALHALGIANPLEMVSPILHRVCYRDQHGRVIREMSIDKLTELVGQRPFPLARSDLQAALLSRLDPALVRLGGACVSVEQDANGVRAVLDDGTEIASDLLVGADGIRSVVRNHVTGGTDRLRYHYTTWLGLVSFGLNLTPPGTFTFHVQDSKRVGLLNVGDDRLYFFFDAVPSGEANPDGVRAELRHHFDGWCSEVTTLVEALDEAKTNRLPVHDLDPLASFVNGRIVLIGDAAHATTPTLGQGGALAMEDSLVLARHLAESTDYGSALASYDNERLMRTRQVVLASRARTAATLGIDNTSAQTWQKQLTDDASQDFLEQLVDIHRAGPLAAWPHDRQEGVAT test_WT_idx006753 test +d-allose CCCO MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPLQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNYSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP test_MD_idx002501 test +2-aminoethylpyridine NCC[C@H](N)C(=O)O MNFLKIALSNKLKNNDFNSWQTTNLNNNPQASELAAIVLAEGDQNSLKTAQDLQKTSGLGIPIIKVSHETISNNEKEKIIDAANKYTKKMVPGFLTDLVNFAEDHPVSFTTPGHHNGLYYEKHPAGVVFNRFFGKNLMFADTSDTVPELGDTMTHEGTPLTAEQKAAETYHADKVYFCTNGTTSANSICASALLTKDDLVLFDRNNHKSLYNSALVMSGAKPVYIPTDRNALGLIGEMDPNFLSEEKIRAEVAKVDPEKAKAKRPFRLAIIQSETYDGLFYDAKWMIDKIGKLCDYILFDCAWGGFEQFVPIMNHLSPLNLDFGPDDPGILVTQSLHKQQAGMGQASQILKKDAHIKGQKRYVDHKHFNHAYLKFVTSSYSYPLYASLTVNSYLTSGEGNKKWWDKILRLGIEWRKELIRKSKLFSPLVIDNFENISTDDLATNEKYWNLEPNNLWHGFSKIATGQAMIDPLKITVVTPGIDVKNAKYEAVGIPGPVVAEFLMEKRIIRAKDDLYSLLFLLTPGDTKAELDTLLNAFLEFEQYYNEDAPLEKVLPKLTKVYGDRYKGYTLKQLCQEMHNYYRGNKTFTLQQELFAKPNMQNYPMTPEHADYLFMKNESELVNLDDVKGRIAAEGALPYPPGVFIVAPGEKWSDIDQKYFEVLVGAIERFPGFVPEIQGVYWDQKADGKIRVQAEVLKEN test_WT_idx012592 test +nad+ N=c1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O3)c2[nH]1 MIVVLVDPRRPTLVPVEAIEFLRGEVQYTEEMPVAVPWSLPAARSAHAGNDAPVLLSSDPNHPAVITRLAAGARLISAPDSQRGERLVDAVAMMDKLRTAGPWESEQTHDSLRRYLLEETYELLDAVRSGSVDQLREELGDLLLQVLFHARIAEDASQSPFTIDDVADTLMRKLGNRAPGVLAGESISLEDQLAQWEAAKASEKARKSVADDVHTGQPALALAQKVIQRAQKAGLPAHLIPDEITSVSVSADVDAENTLRTAVLDFIDRLRCAERAIAVARRGSNVAEQLDVTPLGVITEQEWLAHWPTAVNDSRGGSKKRKGMR test_WT_idx003894 test +mg2+ CCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MTDTTILQNNTHVIKPKKSVALSGVPAGNTALCTVGKSGNDLHYRGYDILDLAEHCEFEEVAHLLIHGKLPTRDELNAYKSKLKALRGLPANVRTVLEALPAASHPMDVMRTGVSALGCTLPEKEGHTVSGARDIADKLLASLSSILLYWYHYSHNGERIQPETDDDSIGGHFLHLLHGEKPTQSWEKAMHISLVLYAEHEFNASTFTSRVIAGTGSDVYSAIIGAIGALRGPKHGGANEVSLEIQQRYETPDEAEADIRKRVENKEVVIGFGHPVYTIADPRHQVIKRVAKQLSEEGGSLKMYHIADRLETVMWETKKMFPNLDWFSAVSYNMMGVPTEMFTPLFVIARVTGWAAHIIEQRQDNKIIRPSANYTGPEDRPFVSIDDRC test_WT_idx008614 test +glyceraldehyde Cn1cc(C[C@H](N)C(=O)O)c2ccccc21 MEPHRPNVKTAVPLSLESYHISEEYGFLLPDSLKELPDHYRPWMEIANKLPQLIDAHQLQAHVDKMPLLSCQFLKGHREQRLAHLVLSFLTMGYVWQEGEAQPAEVLPRNLALPFVEVSRNLGLPPILVHSDLVLTNWTKKDPDGFLEIGNLETIISFPGGESLHGFILVTALVEKEAVPGIKALVQATNAILQPNQEALLQALQRLRLSIQDITKTLGQMHDYVDPDIFYAGIRIFLSGWKDNPAMPAGLMYEGVSQEPLKYSGGSAAQSTVLHAFDEFLGIRHSKESGDFLYRMRDYMPPSHKAFIEDIHSAPSLRDYILSSGQDHLLTAYNQCVQALAELRSYHITMVTKYLITAAAKAKHGKPNHLPGPPQALKDRGTGGTAVMSFLKSVRDKTLESILHPRG test_WT_idx001277 test +menadione N[C@@H](CO)C(=O)O MLKREMNIADYDAELWQAMEQEKVRQEEHIELIASENYTSPRVMQAQGSQLTNKYAEGYPGKRYYGGCEYVDIVEQLAIDRAKELFGADYANVQPHSGSQANFAVYTALLEPGDTVLGMNLAHGGHLTHGSPVNFSGKLYNIVPYGIDATGHIDYADLEKQAKEHKPKMIIGGFSAYSGVVDWAKMREIADSIGAYLFVDMAHVAGLVAAGVYPNPVPHAHVVTTTTHKTLAGPLGGLILAKGGSEELYKKLNSAVFPGGQGGPLMHVIAGKAVALKEAMEPEFKTYQQQVAKNAKAMVEVFLERGYKVVSGGTDNHLFLVDLVDKNLTGKEADAALGRANITVNKNSVPNDPKSPFVTSGIRVGTPAITRRGFKEAEAKELAGWMCDVLDSINDEAVIERIKGKVLDICARYPVYA test_MD_idx001005 test +fructose 6-phosphate O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1 MKSRYLLFFLPLIVAKYTSAATMQPFHSPEESVNSQFYLPPPPGNDDPAFRYDKEAYFKGYAIKGSPRWKQAAEDADDSVENIARIFSPVVGAKINPKDTPETWNMLQNLLKMGGYYATASAKKYYMRTRPFVLFNHSTCRPEDENTLRKDGSYPSGHTAYSTLLALVLSQARPERAQELARRGWEFGQSRVICGAHWQSDVDAGRYVGAVEFARLQTIPAFQKSLAKVREELNDKNNLLSKEERPELNY test_MD_idx006799 test +acetate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](O)[C@H]1O MANAPHGGVLKDLLARDAPRQAELAAEAESLPAVTLTERQLCDLELIMNGGFSPLEGFMNQADYDRVCEDNRLADGNVFSMPITLDASQEVIDEKKLQAASRITLRDFRDDRNLAILTIDDIYRPDKTKEAKLVFGGDPEHPAIVYLNNTVKEFYIGGKIEAVNKLNHYDYVALRYTPAELRVHFDKLGWSRVVAFQTRNPMHRAHRELTVRAARSRQANVLIHPVVGLTKPGDIDHFTRVRAYQALLPRYPNGMAVLGLLGLAMRMGGPREAIWHAIIRKNHGATHFIVGRDHAGPGSNSKGEDFYGPYDAQHAVEKYKDELGIEVVEFQMVTYLPDTDEYRPVDQVPAGVKTLNISGTELRRRLRSAHIPEWFSYPEVVKILRESNPPRATQGTIFLTGYMNSGKDAIARALQVTLNQQGGRSVSLLLGDTVRHELSSELGFTREDRHTNIQRIAFVATELTRAGAAVIAAPIAPYEESRKFARDAVSQAGSFFLVHVATPLEHCEQSDKRGIYAAARRGEIKGFTGVDDPYETPEKADLVVDFSKQSVRSIVHEIILVLESQGFLERQ test_MD_idx006475 test +3-hydroxyphenylacetyl-coa CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C=C(\C)C=O)C(C)(C)CCC1 MGLMLIDWCALALVVFIGLPHGALDAAISFSMISSAKRIARLAGILLIYLLLATAFFLIWYQLPAFSLLIFLLISIIHFGMADFNASPSKLKWPHIIAHGGVVTVWLPLIQKNEVTKLFSILTNGPTPILWDILLIFFLCWSIGVCLHTYETLRSKHYNIAFELIGLIFLAWYAPPLVTFATYFCFIHSRRHFSFVWKQLQHMSSKKMMIGSAIILSCTSWLIGGGIYFFLNSKMIASEAALQTVFIGLAALTVPHMILIDFIFRPHSSRIKIKN test_WT_idx006607 test +l-malate N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSRKIVVVGGVAGGASVAARLRRLSEEDEIIMVERGEYISFANCGLPYYIGGVITERQKLLVQTVERMSKRFNLDIRVLSEVVKINKEEKTITIKNVTTNETYNEAYDVLILSPGAKPIVPSIPGIEEAKALFTLRNVPDTDRIKAYIDEKKPRHATVIGGGFIGVEMVENLRERGIEVTLVEMANQVMPPIDYEMAAYVHEHMKNHDVELVFEDGVDALEENGAVVRLKSGSVIQTDMLILAIGVQPESSLAKGAGLALGVRGTIKVNEKFQTSDPHIYAIGDAIEVKDFVTETETMIPLAWPANRQGRMLADIIHGHTDSLYKGTLGTSVAKVFDLTVATTGLNEKILKRLNIPYEVVHVQANSHAGYYPNATPVLIKLIFNKDSGKIYGAQTLGRDGVDKRMDVIATAIKANLTVLDLPDLELSYAPPYSSAKDPVNMVGYAASNIVDGFVDTVQWHEIDRIVENGGYLIDVREPNELKQGMIKGSINIPLDELRDRLEEVPVDKDIYITCQLGMRGYVAARMLMEKGYKVKNVDGGFKLYGTVLPERIVY test_WT_idx001982 test +atp CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)[C@@H](O)C(O)=NCCC(O)=NCCS MLRIGLTGGIGAGKSLLSTTFSQCGGIVVDGDVLAREVVQPGTEGLASLVDAFGRDILLADGALDRQALAAKAFRDDESRGVLNGIVHPLVARRRSEIIAAVSGDAVVVEDIPALVESGMAPLFPLVVVVHADVELRVRRLVEQRGMAEADARARIAAQASDQQRRAVADVWLDNSGSPEDLVRRARDVWNTRVQPFAHNLAQRQIARAPARLVPADPSWPDQARRIVNRLKIACGHKALRVDHIGSTAVSGFPDFLAKDVIDIQVTVESLDVADELAEPLLAAGYPRLEHITQDTEKTDARSTVGRYDHTDSAALWHKRVHASADPGRPTNVHLRVHGWPNQQFALLFVDWLAANPGAREDYLTVKCDADRRADGELARYVTAKEPWFLDAYQRAWEWADAVHWRP test_MD_idx006044 test +gdp-l-galactose Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MEEKLKKTKIIFVVGGPGSGKGTQCEKIVQKYGYTHLSTGDLLRSEVSSGSARGKKLSEIMEKRQLVPLETVLDMLRDAMVAKVNTSKGFLIDGYPREVQQGEEFERRIGQPTLLLYVDAGPETMTQRLLKRGETSGRVDDNEETIKKRLETYYKATEPVIAFYEKRGIVRKVNAEGSVDSVFSQVCTHLDALK test_MD_idx006383 test +l-malate O=C([O-])C(=O)[O-] MKKQNDIPQPIRGDKGATVKIPRNIERDRQNPDMLVPPETDHGTVSNMKFSFSDTHNRLEKGGYAREVTVRELPISENLASVNMRLKPGAIRELHWHKEAEWAYMIYGSARVTIVDEKGRSFIDDVGEGDLWYFPSGLPHSIQALEEGAEFLLVFDDGSFSDNSTFQLTDWLAHTPKEVIAANFGVTKEEISNLPGKEKYIFENQLPGSLKDDIVEGPNGEVPYPFTYRLLEQEPIESEGGKVYIADSTNFKVSKTIASALVTVEPGAMRELHWHPNTHEWQYYISGKARMTVFASDGHARTFNYQAGDVGYVPFAMGHYVENIGDEPLVFLEIFKDDHYADVSLNQWLAMLPETFVQAHLDLGKDFTDVLSKEKHPVVKKKCSK test_MD_idx002036 test +amp O=C(O)c1ccccc1[O-] MNNNSSKQSLRIGIVGGGISGVALALDLCRNSDVEVQLFEAAPAFGEVGAGVAFGANSVRALNGLGIGDAYRKVEDRTPAPWEDVWFEWRHGTGESKYLATTVMPGMGQSTVHRADFLDVLTTHLPAGIAQFNKRAVGVEQNGNEARVTFADGTDYRCDLLIAADGIKSALRAHVLEGINAEPAEPRFTGTCAYRGMIDSDTLRAAYRAKGINTHLVDVPQMYLVKDGHILTFPVKQGRIINVVAFLSDRSSATPQWPADAPWVRKTTQAQMLEDFAEWGEAARTLLECIPEPTYWALHDLAELPGYVHNRVVLIGDAAHAMLPHQGAGAGQGLEDAYFLARLLGDSRLTADNLPAVLTTYDELRRPRACKVQRTSWQAGELYEMRDPEIGADEQALAAKLESRFNWLWNHDPETDVVEARARLGWGNAVRRILIVCAQTGVRPGDTPAQITITRRAMPCELST test_WT_idx006707 test +nad+ N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(O)n1 MKMIEVVAAIIERDGKILLAQRPAQSDQAGLWEFAGGKVEPDESQRQALVRELREELGIEATVGEYVASHQREVSGRIIHLHAWHVPDFHGTLQAHEHQALVWCSPEEALQYPLAPADIPLLEAFMALRAARPAD test_WT_idx003888 test +2-dehydropantoate NCCCCN MAESNKEAIDSARSNVFKESESLEGTCAKIGGYDFNNGIDHSKLLKSMVSTGFQASNLGDAMIITNQMLEWRLSHDEVPEHCSEEEKKNRESVKCKIFLGFTSNLISSGVRETICYLAQHRMVDVLVTTTGGIEEDFIKCLASTYKGKFSLPGADLRSKGLNRIGNLIVPNDNYIKFEDWIIPIFDQMLIEQKTQNVLWTPSRMIARLGKEINNETSYLYWAYKNNIPVFCPSITDGSIGDMLYFHSVSNPGPGLVVDIVQDVIAMDNEAVHASPQKTGIIILGGGLPKHHICNANMMRNGADFAVFINTAQEYDGSDSGARPDEAVSWGKISSTGKAVKVHCDATIAFPLLVAETFAVKKEKASKVNGF test_WT_idx002418 test +l-valine CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O MYKIGIILGTRPEIIKMSPVIRELTTKKFFLIHTNQHYSENMDKIFFEELNLKKPDYNLNIGSGSHGDQTGRMLMEIEKVLLKEKPDFVLVQGDTNTVLAGALAASKLGIKIGHIEAGLRSFDRKMPEETNRVLTDHISEFLFAPTKTAANNILKEGISDEKIHIVGNTIVDATIQNLKIAEKNEKVCKFISKITKNEKYFLLTLHRAENTDNFEILSKLVTSINNISKKYEKNIIFPIHPRTHKKLNEFGLINKLENNHLIKIIEPVGYLEFLGLEKNAELIITDSGGLQEEACILNVPCVTLRENTERPETLDVNSNILAGSDPENILNCVEKMLKSNRHWNNPFGDGNSGKIIVNIVFGEKKP test_WT_idx004330 test +isocitrate CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MLNNAMSVVILAAGKGTRMYSDLPKVLHTLAGKAMVQHVIDAANELGAAHVHLVYGHGGDLLKQALKDDNLNWVLQAEQLGTGHAMQQAAPFFADDEDILMLYGDVPLISVETLQRLRDAKPQGGIGLLTVKLDDPTGYGRITRENGKVTGIVEHKDATDEQRQIQEINTGILIANGADMKRWLAKLTNNNAQGEYYITDIIALAYQEGREIVAVHPQRLSEVEGVNNRLQLSRLERVYQSEQAEKLLLAGVMLRDPARFDLRGTLTHGRDVEIDTNVIIEGNVTLGHRVKIGTGCVIKNSVIGDDCEISPYTVVEDANLAAACTIGPFARLRPGAELLEGAHVGNFVEMKKARLGKGSKAGHLTYLGDAEIGDNVNIGAGTITCNYDGANKFKTIIGDDVFVGSDTQLVAPVTVGKGATIAAGTTVTRNVGENALAISRVPQTQKEGWRRPVKKK test_WT_idx002152 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) N=c1nc(O)c2ncn(COC(CO)CO)c2[nH]1 MASYPCHQHASAFDQAARSRGHSNRRTALRPRRQQEATEVRLEQKMPTLLRVYIDGPHGMGKTTTTQLLVALGSRDDIVYVPEPMTYWQVLGASETIANIYTTQHRLDQGEISAGDAAVVMTSAQITMGMPYAVTDAVLAPHVGGEAGSSHAPPPALTLIFDRHPIAALLCYPAARYLMGSMTPQAVLAFVALIPPTLPGTNIVLGALPEDRHIDRLAKRQRPGERLDLAMLAAIRRVYGLLANTVRYLQGGGSWWEDWGQLSGTAVPPQGAEPQSNAGPRPHIGDTLFTLFRAPELLAPNGDLYNVFAWALDVLAKRLRPMHVFILDYDQSPAGCRDALLQLTSGMVQTHVTTPGSIPTICDLARTFAREMGEAN test_WT_idx002631 test +laminarin CC(O)=N[C@H]1[C@H](Oc2ccc3c(C)cc(=O)oc3c2)O[C@H](CO)[C@@H](O)[C@@H]1O MWSRRIPLFIFGVLVLILSVAAEDVVWRWSCDNGKCVKLKNDPRSSEPALSLEACKMFCNEYGLLWPRPTGEADLGNFLSKINLNSIEVKILKKGATDDLMEAAAKRFKEQVSLAIPRGSTPKLTGKAVDVYLVNENPNEKAFSLEMDESYGLRVSPSGADRVNATITANSFFGMRHGLETLSQLFVFDDIRDHLLMVRDVNISDKPVYPYRGILLDTARNYYSIESIKRTIEAMAAVKLNTFHWHITDSQSFPFVTTKRPNLYKFGALSPQKVYTKAAIREVVRFGLERGVRVLPEFDAPAHVGEGWQDTDLTVCFKAEPWKSYCVEPPCGQLNPTKDELYQYLEDIYSDMAEVFDTTDIFHMGGDEVSEACWNSSDSIQNFMMQNRWDLDKESFLKLWNYFQQKAQDKAYKAFGKKLPLILWTSTLTNYKHIDDYLNKDDYIIQVATTGVDPQIKGLLEKGYRLIMSNYDALYFDCGYGAWVGAGNNWCSPYIGWQKVYDNSPAVIALEHRDQVLGGEAALWSEQSDTSTLDGRLWPRAAALAERLWAEPATSWQDAEYRMLHIRERLVRMGIQAESLQPEWCYQNEGYCYS test_MD_idx007041 test +atp N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSIIVISGCATGIGAATRKVLEAAGHQIVGIDIRDAEVIADLSTAEGRKQAIADVLAKCSKGMDGLVLCAGLGPQTKVLGNVVSVNYFGATELMDAFLPALKKGHQPAAVVISSVASAHLAFDKNPLALALEAGEEAKARAIVEHAGEQGGNLAYAGSKNALTVAVRKRAAAWGEAGVRLNTIAPGATETPLLQAGLQDPRYGESIAKFVPPMGRRAEPSEMASVIAFLMSPAASYVHGAQIVIDGGIDAVMRPTQF test_WT_idx005840 test +5alpha-androstane-3alpha-ol-17-one Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MEEKLKKTKIIFVVGGPGSGKGTQCEKIVQKYGYTHLSTGDLLRSEVSSGSARGKKLSEIMEKGQLVPLETVLDMLRDAMVAKVNTSKGFLIDGYPREVQQGEEFERRIGQPTLLLYVNAGPETMTQRLLKRGETSGRVDDNEETIKKRLETYYKATEPVIAFYEKRGIVRKVNAEGSVDSVFSQVCTHLDALK test_MD_idx001552 test +3-deoxy-d-manno-octulosonate C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MDKLFSMIEVEVNSQCNRTCWYCPNSVSKRKETGEMDPALYKTLMEQLSSLDFAGRISFHFYGEPLLCKNLDLFVGMTTEYIPRARPIIYTNGDFLTEKRLQTLTELGIQKFIVTQHAGAKHKFRGVYDQLAGADKEKVVYLDHSDLVLSNRGGILDNIPQASKANMSCMVPSNLAVVTVLGNVLPCFEDFNQKMVMGNIGEQHISDIWHNDKFTSFRKMLKEGHRGKSDLCKNCNNVSVQTEEQYDYVL test_WT_idx006350 test +n6-(1,2-dicarboxyethyl)-amp O=P(O)(O)OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O MNSKPMLNAYPDSLGRNLGDIVTLLKTEALQNVFSSFYILPSLYHSDLDRGFSVIDYDLNEQLANREDLDRLKNMGIDLKLDFILNHASAQSPQFRDLVEKGEASAYRDFFIDWNHFWEGHGTMTEEGYIQPDESCLKQMFFRKPGLPILMVEFPDGKKVPYWNTFYQEVHGRQYLGQMDVNIQSPKVWEFYRETLEKIASYGAAIVRLDAFAYAPKTPGKKNFLNDPETWELLQKIHALAEPLGLTLLPEIHAAYDEKIYETLAEKGYATYDFFLPGLVIDAIENRRGTYLAAWAKEIVEKKISTVNMLGCHDGIPLLDLKGLLPEEEIQSLIERIVSRGGMVKNLHGQKNLYYQVNATYYSALGASDEKMLLARAIQMFMPGKPQVWYLDLFAGKNDHEAVRRAGESGHKEINRTNLSTDQITEGLKKDVVQKQLALIRMRNTHKAFSEGAEVAISGGERSLEIRWEYNSAFATLYVNFESGTYTIVESK test_WT_idx008801 test +l-tryptophan O=C([O-])C(O)CO MNNNDIEYNAPSEIKYIDVVNTYDLEEEASKVVPHGGFNYIAGASGDEWTKRANDRAWKHKLLYPRLAQDVEAPDTSTEILGHKIKAPFIMAPIGAHGLAHTTKEAGTARAVSEFGTIMSISAYSGATFEEISEGLNGGPRWFQIYMAKDDQQNRDILDEAKSDGATAIILTADSTVSGNRDRDVKNKFVYPFGMPIVQRYLRGTAEGMSLNNIYGASKQKISPRDIEEIAGHSGLPVFVKGIQHPEDADMAIKRGASGIWVSNHGARQLYEAPGSFDTLPAIAERVNKRVPIVFDSGVRRGEHVAKALASGADVVALGRPVLFGLALGGWQGAYSVLDYFQKDLTRVMQLTGSQNVEDLKGLDLFDNPYGYEY test_MD_idx003372 test +1-o-hexadecyl-lyso-sn-glycero-3-phosphocholine O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MNGFSDLNPSESKPSLSQLAPLEAILFDVDGTLCDSDPIHLIAFQELLQEIGFNNGVPIDEKFFVENIAGRHNSEIALLLFPDDVSRGLKFCDEKEALYRKIVAEKIKPLDGLIKLTKWIEDRGLKRAAVTNAPKENAELMISKLGLTDFFQAVILGSECEFPKPHPGPYLKALEVLNVSKEHTLVFEDSISGIKAGVAAGMPVIGLTTGNPASLLMQAKPAFLIENYADPKLWAVLEELDNKS test_MD_idx006808 test +4-hydroxy-3-methylbenzaldehyde [Co+2] MSWDLSTAKPPVVVDTTLRDGSHAHRHQYTVEEARAIAQALDEAGVYAIEVSHGDGLGGSSLQYGFSRTDEMELIRAVRETVRRAKVAALLLPGIGTRKELKEAVEAGIQMVRIATQCTEADISEQHFGMAKEMGLEAVGFLMMSHMRPPEFLAEQARLMEGYGADVVYIVDSAGAMLPEDAYARVKALKEALSRAKVGFHAHNNLGLAIGNTLAALAAGADWVDATLRGYGAGAGNAPLEVLAAVLDKAGLNPGLDVFKLLDAAEYVMGPILHFQPYPDRDSVAIGYAGVYSTFLLHAKRIGKELGVDPLAILLELGRRQAVAGQEDWILRVALELKEKEAGALAD test_WT_idx004085 test +veratraldehyde O=[N+]([O-])c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 MLQRTVEGIVVRSEGKKLELRVITDKIVNIFVTDKEEKRRDTIAIEKKKYDIPDFNVEESKDKVLVLTKDLKVEIDKKTFFITFKDKDGDVINEDYGEGVKLGDSEVRCYKKLREDHFYGFGEKAGYLDKKGEKFEMWNTDEFMTHNQTTKLLYESYPFFIGMNKKHTYGIFLDNSFRSFFNMGEESEEYYYFGAYGGQMNYYFIYGNDIKEVVENYTYLTGRIELPPLWALGNQQSRYSYTPQEKVLEVAKTFREKDIPCDVIYLDIDYMEGYRVFTWNKGTFKNYKEMLKNLKSMGFKVVTIVDPGVKRDYEYFVYREGIENDYFVKDKYGITYVGKVWPGEACFPDFLQDKVRKWWGEKIANFVRDGIDGIWNDMNEPAVFETPTKTMPEDNIHILDGEKISHREAHNVYANYMALATKEGLLKERTNERPFILTRAAFAGIQRYAAMWTGDNRSLYEHLLMMMPMLMNVGLSGQPFAGADVGGFEGDCSEELFIRWIEAAVFTPFLRVHSAIGTKDQEPWSFGKKAEDIARKFIKIRYELLPYIYDLFYEASKKGYPVMRPLVFEYQEDENTHKIYDEFMLGQNLLIAPVYLPSKDRREVYLPSGIWYDYFMGERYEGGNYYLVEAPIDTIPVFVKEGAIIVKQKPLSYVEEDRIEEKVVEIYRGNRGRYVHYEDDGKTFDYKKGVYNLFEIEFEYFDGEIDIKFDKVHFGYEDGAKKYRFVLKNFDEVKKVKINGEEVEEYEIVVK test_WT_idx011068 test +alpha-naphthyl phosphate CC[C@]1(O)Cc2c(O)c3c(c(O)c2[C@@H](O[C@H]2C[C@H](N)[C@H](O)[C@H](C)O2)C1)C(=O)c1c(O)cccc1C3=O MSGEAPRVAVDPFSCPMMTMQRKPEVHDAFREAGPVVEVNAPAGGPAWVITDDALAREVLADPRFVKDPDLAPTAWRGVDDGLDIPVPELRPFTLIAVDGEDHRRLRRIHAPAFNPRRLAERTDRIAAIADRLLTELADSSDRSGEPAELIGGFAYHFPLLVICELLGVPVTDPAMAREAVGVLKALGLGGPQSAGGDGTDPAGDVPDTSALESLLLEAVHAARRKDTRTMTRVLYERAQAEFGSVSDDQLVYMITGLIFAGHDTTGSFLGFLLAEVLAGRLAADADGDAISRFVEEALRHHPPVPYTLWRFAATEVVIRGVRLPRGAPVLVDIEGTNTDGRHHDAPHAFHPDRPSRRRLTFGDGPHYCIGEQLAQLESRTMIGVLRSRFPQARLAVPYEELRWCRKGAQTARLTDLPVWLR test_WT_idx006736 test +urea CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MLFPTMKRFLRGLVWLLGLFLFLALLLGFSGYLYLRASLPQGEGRIALEGLSAPVEVVRDGKGVVRIRAATLKDLFFAQGFVHAQERLWQMEFQRRVGQGRLSEILGEATLPQDRFLRTWGFYRAARAAYGKLYPEEKEAVDAYAAGVNAFLASGAPLPPEFRLLGFRPEPWTGPDVLVWAKMMSYDLFGNWEEELKRHRLLARGVSPKRLLELKPPYPEDAPTVLRAEDLKLPLKREEAPSALLRMAPPRFMEASNNWVVAGSRTETGKPFLANDPHLALQAPSLWFLMALEAPGLRAIGATLPGLPGVVIGRNERIAWGVTNVGADVEDLYLLEEVEGRGYRYKGRVVPYGVREEVIRVKGGREEVLKVRETVYGPVITDALEDPPKTPMALRWVSLDEEDHILMAFLGVNRAGNWEEFKKALLPYSAPSQNFVYADVEGNIGYIAPGKFPVRKEGHTGMVPVPGNGEWDWLGYRRPEEWPQAFNPARGYLVTANHKVTPKGFPYALTYDWAEPYRAERIEELLLAKEKLSLEDMKAIQQDQKSLLYRDFRPVLELLTPLSEGARAWRDRLLAWDGTMAPGSEEALVFALWYTELTRLPQREVGEAYWDEPRYLLKALKEGDKNCDQPETEYRESCLDYAALALERALDRKEALGARAWGEVHRARFPHAVLTHTPLKRLSDREVAFGGDRYTVNVGPFDPETLAMGHGPSYRQIVDLSDMEGSLFVHPMGQSGHFLSRHYADLLPLWQRGDYLPMRFGAPLGRTLLLEPLPSP test_MD_idx007259 test +lauric acid N=C(O)CC[C@H](N)C(=O)O MRIFLKLLILLFCLKGQVMAQNLPTIALLATGGTIAGSSASASLGSYKSGELGIKDILKAVPSLNKIARIQGEQISNIGSQDMNEEVWFKLAKRAQELLDDSRIQGVVITHGTDTLEESAYFLNLVLRSTKPVVLVGAMRNAASLSADGALNLYNALSVATNEKSANKGVLVVMDDNIFSAREVVKTHTTHTSTFKALNSGAIGSVYYGKARYYMQPLRKHTIESEFSILELNPPLPKVDIIYTHVGMTPDLFQASLNSHAKGVVIAGVGNGNVSAGLLKAMQEASQMGVVIVRSSRVGSGEITSGEIDDKAFITSDNLNPQKARVLLQLALTKTNDKAKIQEMFEEY test_WT_idx011567 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=C(O)C(=O)CO MKIIAYAVRDDERPFFDTWMKENPDVEVKLVPELLTEDNVDLAKGFDGADVAQQKDYTAEVLNKLADEGVKNISLRNVGVDNLDVPTVKARGLNISNVPAYSPNAIAELSVTQLMQLLRQTPMFNKKLAKQDFRWAPDIAKELNTMTVGVIGTGRIGRAAIDIFKGFGAKVIGYDVYRNAELEKEGMYVDTLDELYAQADVITLHVPALKDNYHMLNADAFSKMKDGAYILNFARGTLIDSEDLIKALDSGKVAGAALVTYEYETKIFNKDLEGQTIDDKVFMNLFNRDNVLITPHTAFYTETAVHNMVHVSMNSNKQFIETGKADTQVKFD test_MD_idx002811 test +d-fructose 1-phosphate c1ccc2[nH]ccc2c1 MKGYFGPYGGQYVPEILMGALEELEAAYEEIMKDESFWKEFNDLLRDYAGRPTPLYFARRLSEKYGARVYLKREDLLHTGAHKINNAIGQVLLAKKMGKTRIIAETGAGQHGVATATAAALFGMECVIYMGEEDTIRQKPNVERMKLLGAKVVPVKSGSRTLKDAINEALRDWITNLQTTYYVIGSVVGPHPYPIIVRNFQKVIGEETKKQILEKEGRLPDYIVACVGGGSNAAGIFYPFIDSGVKLIGVEAGGEGLETGKHAASLLKGKIGYLHGSKTFVLQDDWGQVQVSHSVSAGLDYSGVGPEHAYWRETGKVLYDAVTDEEALDAFIELSRLEGIIPALESSHALAYLKKINIKGKVVVVNLSGRGDKDLESVLNHPYVRERIR test_MD_idx008237 test +isocitrate CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CCc1ccccc1 MESLKEMRKAQKSEGPAAILAIGTATPDNVYIQADYPDYYFKITKSEHMTELKDKFKTLCEKSMIRKRHMCFSQEFLKANPEVCKHMGKSLNARQDIAVVETPRIGKEAAVKAIKEWGHPKSSITHLIFCTSAGVDMPGADYQLTRMLGLNPSVKRMMIYQQGCYAGGTVLRLAKDLAENNKGSRVLVVCSELTAPTFRGPSPDAVDSLVGQALFADGAAALVVGADPDTSVERALYYIVSASQMLLPDSDGAIEGHIREEGLTVHLKKDVPALFSANIDTPLVEAFRPLGISDWNSIFWIAHPGGPAILDQIEVKLGLKEDKLRASKHVMSEYGNMSSSCVLFVLDEMRNKSLQDGKSTTGEGLDWGVLFGFGPGLTVETVVLRSVPVEA test_WT_idx002156 test +reduced glutathione CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C MDPKHQRAALNDGHSIPVLGLGTYAPDAVPKSEAGEATKIAIDVGYRHIDSSHAYQNEEEVGLAIRSKITDGTVKREDIFYTSKLWCTFFRPELVRTGLEQSLKKLQLDYVDLYLMHYPAAMKPGKELYPKDEQGKIMHDTVDICATWEAMEKCKDAGLAKSIGVSNFNHRQLEMILSKPGLKYKPVCNQVECHLYLNQSKLLDFCKSKDIVLVAYGALGSSRDPKWVDQSYPVLLEDPVICALAKKHKRSPALIALRYQLQRGVVVLAKSFIEKEIKENIQVFEFQLSSEDMKALDGLNKNLRYYPADL test_WT_idx005283 test +nadp+ [Br-] MEATLPVLDAKTAALKRRSIRRYRKDPVPEGLLREILEAALRAPSAWNLQPWRIVVVRDPATKRALREAAFGQAHVEEAPVVLVLYADLEDALAHLDEVIHPGVQGERREAQKQAIQRAFAAMGQEARKAWASGQSYILLGYLLLLLEAYGLGSVPMLGFDPERVKAILGLPSHAAIPALVALGYPAEEGYPSHRLPLERVVLWR test_WT_idx001970 test +12(13)-epome O=[N+]([O-])c1ccc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)cc1 MLSNARIIAAGCIAAGSLVAAGPCDIYSSGGTPCVAAHSTTRALFSAYTGPLYQVKRGSDGATTAISPLSSGVANAAAQDAFCAGTTCLITIIYDQSGRGNHLREAPPGGFSGPESNGYDNLASAIGAPVTLNGQKAYGVFVSPGTGYRNNAASGTAKGDAAEGMYAVLDGTHYNGACCFDYGNAETNSRDTGNGHMEAIYFGDSTVWGTGSGKGPWIMADLQNGLFSGSSPGNNAGDPSISYRFVTAAIKGQPNQWAIRGGNAASGSLSTFYSGARPQVSGYNPMSKEGAIILGIGGDNSNGGQGTFYEGVMTSGYPSDATENSVQANIVAARYAVAPLTSGPALTVGSSISLRATTACCTTRYIAHSGSTVNTQVVSSSSATALKQQASWTVRAGLANNACFSFESQDTSGSYIRHSNFGLVLNANDGSKLFAEDATFCTQAGINGQGSSIRSWSYPTRYFRHYNNTLYIASNGGVHVFDATAAFNDDVSFVVSGGFA test_MD_idx007078 test +glyceraldehyde NC[C@H](O)c1ccc(O)c(O)c1 MSELEKAVVALIDVFHQYSGREGDKHKLKKSELKELINNELSHFLEEIKEQEVVDKVMETLDSDGDGECDFQEFMAFVAMITTACHEFFEHE test_WT_idx001435 test +atp O=CC(=O)O MEVGFLGLGIMGKAMSMNLLKNGFKVTVWNRTLSKCDELVEHGASVCESPAEVIKKCKYTIAMLSDPCAALSVVFDKGGVLEQICEGKGYIDMSTVDAETSLKINEAITGKGGRFVEGPVSGSKKPAEDGQLIILAAGDKALFEESIPAFDVLGKRSFYLGQVGNGAKMKLIVNMIMGSMMNAFSEGLVLADKSGLSSDTLLDILDLGAMTNPMFKGKGPSMNKSSYPPAFPLKHQQKDMRLALALGDENAVSMPVAAAANEAFKKARSLGLGDLDFSAVIEAVKFSRE test_WT_idx005934 test +daunorubicin CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS MVTFLEKISERAKKLNKTIALPETEDIRTLQAAAKILERGIADIVLVGNEADIKALAGDLDLSKAKIVDPKTYEKKDEYINAFYELRKHKGITLENAAEIMSDYVYFAVMMAKLGEVDGVVSGAAHSSSDTLRPAVQIVKTAKGAALASAFFIISVPDCEYGSDGTFLFADSGMVEMPSVEDVANIAVISAKTFELLVQDVPKVAMLSYSTKGSAKSKLTEATIASTKLAQELAPDIAIDGELQVDAAIVPKVAASKAPGSPVAGKANVFIFPDLNCGNIAYKIAQRLAKAEAYGPITQGLAKPINDLSRGCSDEDIVGAVAITAVQAAAQDK test_MD_idx001050 test +l-tryptophan CCO MGHPEEVDVIVCGGGPAGCVVAGRLAYADPTLKVMLIEGGANNRDDPWVYRPGIYVRNMQRNGINDKATFYTDTMASSYLRGRRSIVPCANILGGGSSINFQSYTRASASDWDDFKTEGWTCKDLLPLMKRLENYQKPCNNDTHGYDGPIAISNGGQIMPVAQDFLRAAHAIGVPYSDDIQDLTTAHGAEIWAKYINRHTGRRSDAATAYVHSVMDVQDNLFLRCNARVSRVLFDDNNKAVGVAYVPSRNRTHGGKLHETIVKARKMVVLSSGTLGTPQILERSGVGNGELLRQLGIKIVSDLPGVGEQYQDHYTTLSIYRVSNESITTDDFLRGVKDVQRELFTEWEVSPEKARLSSNAIDAGFKIRPTEEELKEMGPEFNELWNRYFKDKPDKPVMFGSIVAGAYADHTLLPPGKYITMFQYLEYPASRGKIHIKSQNPYVEPFFDSGFMNNKADFAPIRWSYKKTREVARRMDAFRGELTSHHPRFHPASPAACKDIDIETAKQIYPDGLTVGIHMGSWHQPSEPYKHDKVIEDIPYTEEDDKAIDDWVADHVETTWHSLGTCAMKPREQGGVVDKRLNVYGTQNLKCVDLSICPDNLGTNTYSSALLVGEKGADLIAEELGLKIKTPHAPVPHAPVPTGRPATQQVR test_MD_idx003365 test +ethanol OC1OC[C@@H](O)[C@H](O)[C@H]1O MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF test_WT_idx000477 test +maltose OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O MFAWSTPVALAAVLAVTLGQALRQQNETTKRELEEYIADKKAEINPRYRPHYHISPPVGWMNAPNGFSYYKEKFHLFYQFYPYDSVWGPMHWGHVSSSNLIDWEHLPTALIPETEMCFSGGAVVHGDDLVLLYTGRVTTDTDPFYNETQYLAFSNDGVNFRKYEGNPVLSYVPDNSADFRDPKIWKFKDHWYVVIGSSSNKRGRVLLYRSGDLFNWEFLSVLGESDGDMGYMWECPDLFELGGKTIFLWSPQGLEPKGDRYKNTYQTGYYIGELDYETFEFKTDKYFQELDYGHDFYATQTIQGDGKTYLIGWFNMWEVPHLEKEDGWAGTTTLVRELQLIGTRITMNPLEGIQDLRTDSVHNGDLEPQQAIEFGPTAEIILQGCLDQKIELLIQGKEGGLVTTVTWDPEVGKVIVNRSGEVRQVEWVPIGKTSWRLFLDASSLELFCGEGEVVFSSRIFSDGDWVVKNSSPQTLSVEAYRLRRSVPA test_MD_idx006992 test +fumarate N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2 MNQQKSLTLIVALTTSYGIGRSNSLPWKLKKEISYFKRVTSFVPTFDSFESMNVVLMGRKTWESIPLQFRPLKGRINVVITRNESLDLGNGIHSAKSLDHALELLYRTYGSESSVQINRIFVIGGAQLYKAAMDHPKLDRIMATIIYKDIHCDVFFPLKFRDKEWSSVWKKEKHSDLESWVGTKVPHGKINEDGFDYEFEMWTRDL test_WT_idx001878 test +nadp+ O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O MSSLTPELRQSILEHLGFLYGERAPAVLGRLEEICSGFPAQRREGGWSEKDALLITYGDQIHAEGEPPLQTLYDFLYERLRGVFSGVHLLPFYPSTSDDGFSVVDFQRVDPELGTWTDIRIIAQDFRLMADLVCNHVSASSPWFQGFLQDDPQYQGFFITVDPGTDLSTVFRPRALPLLTPFQTPSGEKLVWTTFSPDQTDLNYANPEVLLEVIEALLCYVRNGAGLIRLDAVGFIWKEIGTSCMHLEGAHRIVKLMRLVLDAVAPHVLLVSETNAPHRENISYFGNGHDEAQLVYQFPLPPLVMHTFRTGDASKLAGWAAGLTLPSERTTFFNFLASHDGIGVVPAGGILQPEEIAALVRQALEHGGRVNHKDTPDGPVPYELCLTLFDALSNPNSDEAEDLKIARFLAANVILLSLQGIPGVYIHSLFGSPSDHAGFEESGIPRRLNRHKFTKAELEERLADPASRAAKILAAYSHLLRVRSMHPAFHPNAPQRILPSTEVLRIVRGEGDQAVGCYINVTDRPQVVSRIGKNLITGQWFTGVLKPYQAAWIID test_WT_idx002304 test +d-xylose N[C@@H](Cc1ccc(O)cc1)C(=O)O MDLLAELQWRGLVNQTTDEDGLRKLLNEERVTLYCGFDPTADSLHIGHLATILTLRRFQQAGHRPIALVGGATGLIGDPSGKKSERTLNAKETVEAWSARIKEQLGRFLDFEADGNPAKIKNNYDWIGPLDVITFLRDVGKHFSVNYMMAKESVQSRIETGISFTEFSYMMLQAYDFLRLYETEGCRLQIGGSDQWGNITAGLELIRKTKGEARAFGLTIPLVTKADGTKFGKTESGTIWLDKEKTSPYEFYQFWINTDDRDVIRYLKYFTFLSKEEIEALEQELREAPEKRAAQKTLAEEVTKLVHGEEALRQAIRISEALFSGDIANLTAAEIEQGFKDVPSFVHEGGDVPLVELLVSAGISPSKRQAREDIQNGAIYVNGERLQDVGAILTAEHRLEGRFTVIRRGKKKYYLIRYA test_MD_idx009024 test +beta-d-glucose 1-phosphate CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MQFEPLFNPKSVAVIGASDRKESVGYAVMNNMIKGGYKGNLYPVGRKPELFGKKCYAKIGQIEEKVDLAVIAIPAKFVPGVCIECGEAGVKGLIIITAGFAEAGEEGKKMCIEIQATCQKYNMRMIGPNCLGIINPRDGVNASFASVMPEAGGVAFISQSGALCTAILDWAANQHVGFSYFVSIGSSIDTDYADLFEFFAKDPKVTSILMYIESIKDAKKFVLRAREFAADKPIILLKAGKSSEGAAAAMSHTGSLAGNDAVYDAVFDRCGCIRVDSICDLWDCAHVLATQNIPQNNRLCIITNAGGPGVISTDRLVSVHGHLAKLSESTMNELNAFLSPFWSHSNPVDVLGDATAGVYQKTLDIVIKDPQIDGVVVVLTPQAMTDPVAVAKSLVEHGPYQKPVLASWMGQSEVEAGVKILEEGKIPNFETPERAVTAFGYIMRHPDIAAKLKEIPKYLDVQVDYEGAKKLIADVVADGRTTFTEYEGKMMFSKYGIPIKGMAKASTEDEAVAEAMKIGTPVVMKILSPDIMEKTDVGGVKVKLTTEEEIRKAYRDIMTSVKEKKPEARIHGVLLEKMVGFKYECIIGCKKDPLFGPVIVFGMGGVTVELYKDTNIALPPIGLQEADRLIDGTKISKLLRGYRGMPACDVEGLKKILVQFSKMIMDFPEISEVDINPLAVSYEEFLVLDAKIVLDKNMIGKEVPKYSHLVIQP test_MD_idx009147 test +d-glucose CC(=O)C(=O)[O-] MIRASKRALSVEYAIRDVVLPARELEKKGIKVIRLNIGDPVKFDFQPPEHMKEAYCKAIKEGHNYYGDSEGLPELRKAIVEREKRKNGVDITPDDVRVTAAVTEALQLIFGALLDPGDEILVPGPSYPPYTGLVKFYGGKPVEYRTIEEEDWQPDIDDIRKKITDRTKAIAVINPNNPTGALYDKKTLEEILNIAGEYEIPVISDEIYDLMTYEGEHISPGSLTKDVPVIVMNGLSKVYFATGWRLGYMYFVDPENKLSEVREAIDRLARIRLCPNTPAQFAAIAGLTGPMDYLKEYMKKLKERRDYIYKRLNEIPGISTTKPQGAFYIFPKIEVGPWKNDKEFVLDVLHNAHVLFVHGSGFGEYGAGHFRAVFLPPIEILEEAMDRFEKFMKERLKE test_WT_idx002495 test +reduced glutathione N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MLPKLVITHRVHDEILQLLAPHCELMTNQTDSTLTREEILRRCRDAQAMMAFMPDRVDADFLQACPELRVVGCALKGFDNFDVDACTARGVWLTFVPDLLTVPTAELAIGLAVGLGRHLRAADAFVRSGEFQGWQPQFYGTGLDNATVGFLGMGAIGLAMADRLQGWGATLQYHEAKALDTQTEQRLGLRQVACSELFASSDFILLALPLNADTQHLVNAELLALVRPGALLVNPCRGSVVDEAAVLAALERGQLGGYAADVFEMEDWARADRPRLIDPALLAHPNTLFTPHIGSAVRAVRLEIERCAAQNIIQVLAGARPINAANRLPKAEPAAC test_MD_idx004115 test +nadph N=c1nc(O)c2ncn(COC(CO)CO)c2[nH]1 MASYPCHQHASAFDQAARSRGHSNRRTALRPRRQQEATEVRLEQKMPTLLRVYIDGPHGMGKTTTTQLLVALGSRDDIVYVPEPMTYWQVLGASETIANIYTTQHRLDQGEISAGDAAVVMTSAEITMGMPYAVTDAVLAPHIGGEAGSSHAPPPALTLIFDRHPIAALLCYPAARYLMGSMTPQAVLAFVALIPPTLPGTNIVLGALPEDRHIDRLAKRQRPGERLDLAMLAAIRRVYGLLANTVRYLQGGGSWREDWGQLSGTAVPPQGAEPQSNAGPRPHIGDTLFTLFRAPELLAPNGDLYNVFAWALDVLAKRLRPMHVFILDYDQSPAGCRDALLQLTSGMVQTHVTTPGSIPTICDLARTFAREMGEAN test_MD_idx001342 test +oxaloacetate CCCCCCCCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1 MPLDPRIKELLESGFIVPIGKASVDEVRKIFRQLASAAPKVEVGKVEDIKIPGSEANINARVYLPKANGPYGVLIYLHGGGFVIGDVESYDPLCRAITNACNCVVVSVDYRLAPEYKFPSAVIDSFDATNWVYNNLDKFDGKMGVAIAGDSAGGNLAAVVALLSKGKLNLKYQILIYPAVGFDSVSRSMIEYSDGFFLTREHIEWFGSQYLRSPADLLDFRFSPILVQDLSGLPPALIITAEYDPLRDQGEAYANRLLQAGVPVTSVRFNNVIHGFLSFFPLIEQGRDAIGLIGSVLRRAFYDKS test_WT_idx010299 test +atp Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)nc1O MAEAASCARKGTKYAEGTQPFTVLIEGNIGSGKTTYLNHFEKYKDDICLLTEPVEKWRNVNGVDLLELMYKDPKKWAMPFQSYVTLTMLQSHTAPTNKKLKIMERSIFSARYCFVENMRRNGSLEQGMYNTLEEWYKFIEESIHVQADLIIYLRTSPEVAYERIRQRARSEESCVPLKYLQELHELHEDWLIHQRRPQSCKVLVLDADLNLENIGTEYQRSESSIFDAISSNQQPSPVLVSPSKRQRVAR test_MD_idx005917 test +l-sorbitol O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1 MKSIAQEHDCLLIDLDGTVFCGRQPTGGAVQSLSQVRSRKLFVTNNASRSADEVAAHLCELGFTATGEDVVTSAQSAAHLLAGQLAPGARVLIVGTEALANEVAAVGLRPVRRFEDRPDAVVQGLSMTTGWSDLAEAALAIRAGALWVAANVDPTLPTERGLLPGNGSMVAALRTATGMDPRVAGKPAPALMTEAVARGDFRAALVVGDRLDTDIEGANAAGLPSLMVLTGVNSAWDAVYAEPVRRPTYIGHDLRSLHQDSKLLAVAPQPGWQIDVGGGAVTVCANGDVDDLEFIDDGLSIVRAVASAVWEARAADLHQRPLRIEAGDERARAALQRWSLMRSDHPVTSVGTQ test_WT_idx010775 test +nadph CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O MDTTVPTFSLAELQQGLHQDEFRRCLRDKGLFYLTDCGLTDTELKSAKDLVIDFFEHGSEAEKRAVTSPVPTMRRGFTGLESESTAQITNTGSYSDYSMCYSMGTADNLFPSGDFERIWTQYFDRQYTASRAVAREVLRATGTEPDGGVEAFLDCEPLLRFRYFPQVPEHRSAEEQPLRMAPHYDLSMVTLIQQTPCANGFVSLQAEVGGAFTDLPYRPDAVLVFCGAIATLVTGGQVKAPRHHVAAPRRDQIAGSSRTSSVFFLRPNADFTFSIPLARECGFDVSLDGETATFQDWIGGNYVMIRRTSKA test_MD_idx003831 test +alpha-d-glucose O=C([O-])Cc1ccccc1 MVFLPPKESGQLDPIPDNIPISEFMLNERYGRVRHASSRDPYTCGITGKSYSSKEVANRVDSLARSLSKEFGWAPNEGSEWDKTLAVFALNTIDSLPLFWAVHRLGGVLTPANASYSAAELTHQLLDSKAKALVTCVPLLSISLEAAAKAGLPKNRIYLLDVPEQLLGGVKPPAGYKSVSELTQAGKSLPPVDELRWSAGEGARRTAFVCYSSGTSGLPKGVMISHRNVIANTLQIKAFEQNYRDGGGTKPASTEVALGLLPQSHIYALVVIGHAGAYRGDQTIVLPKFELKSYLNAIQQYKISALFLVPPIIIHMLGTQDVCSKYDLSSVTSLFTGAAPLGMETAADFLKLYPNILIRQGYGLTETCTVVSSTHPHDIWLGSSGALLPGVEARIVTPENKEITTYDSPGELVVRSPSVVLGYLNNEKATAETFVDGWMRTGDEAVIRRSPKGIEHVFIVDRIKELIKVKGLQVAPAELEAHILAHPDVSDCAVIAIPDDRAGEVPKAIVVKSASAGSDESVSQALVKYVEDHKARHKWLKGGIRFVDAIPKSPSGKILRRLIRDQEKEARRKAGSKI test_WT_idx013932 test +15-hpete CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(=N)[nH]1 MELPNIMHPVAKLSTALAAALMLSGCMPGEIRPTIGQQMETGDQRFGDLVFRQLAPNVWQHTSYLDMPGFGAVASNGLIVRDGGRVLVVDTAWTDDQTAQILNWIKQEINLPVALAVVTHAHQDKMGGMDALHAAGIATYANALSNQLAPQEGMVAAQHSLTFAANGWVEPATAPNFGPLKVFYPGPGHTSDNITVGIDGTDIAFGGCLIKDSKAKSLGNLGDADTEHYAASARAFGAAFPKASMIVMSHSAPDSRAAITHTARMADKLR test_WT_idx003806 test +catechol Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)nc1O MYETYHSGWIECITGSMFSGKSEELIRRLRRGIYAKQKVVVFKPAIDDRYHKEKVVSHNGNAIEAINISKASEIMTHDLTNVDVIGIDEVQFFDDEIVSIVEKLSADGHRVIVAGLDMDFRGEPFEPMPKLMAVSEQVTKLQAVCAVCGSSSSRTQRLINGKPAKIDDPIILVGANESYEPRCRAHHIVAPSDNNKEEL test_WT_idx002627 test +dump O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)c(O)c(O)c12 MDFAVMKQVKNTGLLQSEELCQYILRTSVYPREAGFLKELREANESHPDSYMSTSPLAGQLMSFVLKLVNAKKTIEVGVFTGYSLLLTALSIPDDGKITAIDFDREAYEIGLPFIRKAGVEHKINFIESDAMLALDNLLQGQESEGSYDFGFVDADKPNYIKYHERLMKLVKVGGIVAYDATLWGGTVAQPESEVPDFMKENREAVIELNKLLAADPRIEIVHLPLGDGITFCRRLY test_MD_idx004845 test +s-adenosyl-l-methionine NCC(O)c1ccccc1 MSGADRSPNAGAAPDSAPGQAAVASAYQRFEPRAFLRNNYAPPRGDLCNPNGVGPWKLRCLAQTFATGEVSGRTLIDIGSGPTVYQLLSACSHFEDITMTDFLEVNRQELGRWLQEEPGAFNWSMYSQHACLIEGKGECWQDKERQLRARVKRVLPIDVHQPQPLGAGSPAPLPADALVSAFCLEAVSPDLASFQRALDHITTLLRPGGHLLLIGALEESWYLAGEARLTVVPVSEEEVREALVRSGYKVRDLRTYIMPAHLQTGVDDVKGVFFAWAQKVGL test_MD_idx004883 test +pyruvate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MISASRAAAARLVGAAASRGPTAARHQDSWNGLSHEAFRLVSRRDYASEAIKGAVVGIDLGTTNSCVAVMEGKQAKVLENAEGARTTPSVVAFTADGERLVGMPAKRQAVTNPNNTFYATKRLIGRRYDDPEVQKDIKNVPFKIVRASNGDAWVEAHGKLYSPSQIGAFVLMKMKETAENYLGHTAKNAVITVPAYFNDSQRQATKDAGQISGLNVLRVINEPTAAALAYGLDKSEDKVIAVYDLGGGTFDISILEIQKGVFEVKSTNGDTFLGGEDFDQALLRHIVKEFKRETGVDLTKDNMALQRVREAAEKAKCELSSSVQTDINLPYLTMDSSGPKHLNMKLTRAQFEGIVTDLIRRTIAPCQKAMQDAEVSKSDIGEVILVGGMTRMPKVQQTVQDLFGRAPSKAVNPDEAVAIGAAIQGGVLAGDVTDVLLLDVTPLSLGIETLGGVFTKLINRNTTIPTKKSQVFSTAADGQTQVEIKVCQGEREMAGDNKLLGQFTLIGIPPAPRGVPQIEVTFDIDANGIVHVSAKDKGTGREQQIVIQSSGGLSKDDIENMVKNAEKYAEEDRRKKERVEAVNMAEGIIHDTETKMEEFKDQLPADECNKLKEEISKMRELLARKDSETGENIRQAASSLQQASLKLFEMAYKKMASEREGSGSSGTGEQKEDQKEEKQ test_WT_idx012488 test +l-tryptophan COc1cccc(CO)c1 ALLTDPSQLRGDRTYDYVIVGAGNAGNVIAERISAGPHPKSVLVLEAGVSDEGVLAAQVPFLGPTLTPGTFRRTPFDWNYTVAPQEGLDGRTFPFPRGKMLGGCSSVNYMVHHFGSSEDYNKLARDSGDNGWSWSSIKKYIFKHEKIVPPADNSDTDGKFLPQFHGTGGTVSVSLPGNSQSIDAKVIATTDELPEFPFNPDQGHGNGQVLGMGWTQNSIGEGARSSSSTTYLKEALKRPHVDVLINAHVTKLVTTRKKRGRPVFDKVQFASGPGAPVTTVTARREIILSAGAFGTPQILLLSGIGPKTDLDVLGIPTVIHNPSVGQNLSDHVLLPNIFNVRGQDTLDQIIRGDPNVVPGVLDQWTTSRSGPLANGVTNNLGFFRLPANSSIFNSVSDPATGPTASHWEMIVINFYFNPFGPPIPPAGTFMTLISALISPTSRGFVRLASADPFTAPIIDPKFLTTQFDIFALREAVRATKRFVTASVWNDYVISPWGGLAQTSDEGIDAYVRQQSTTVYHPVGTAAISPRGANYGVVDPDLKLKGAEGVRIADASVWPFLPNAHTQGPVYLLAERAADLILGRA test_MD_idx003425 test +l-selenocysteine OCC1(O)OC[C@@H](O)[C@@H](O)[C@H]1O MKIGIGSDHGGYNLKREIADFLKKRGYEVIDFGTHGNESVDYPDFGLKVAEAVKSGECDRGIVICGTGLGISIAANKVPGIRAAVCTNSYMARMSREHNDANILALGERVVGLDLALDIVDTWLKAEFQGGIHATRVGKIGEIEKKYSK test_MD_idx008840 test +xylitol CC(=O)C(=O)[O-] MAPKAKIVLVGSGMIGGVMATLIVQKNLGDVVLFDIVKNMPHGKALDTSHTNVMAYSNCKVSGSNTYDDLAGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKKNCPNAFIIVVTNPVDVMVQLLHQHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNAHIVGAHGNKMVLLKRYITVGGIPLQEFINNKLISDAELEAIFDRTVNTALEIVNLHASPYVAPAAAIIEMAESYLKDLKKVLICSTLLEGQYGHSDIFGGTPVVLGANGVEQVIELQLNSEEKAKFDEAIAETKRMKALA test_WT_idx000576 test +n-octyl-beta-d-glucoside N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MNDRADFVVPDITTRKNVGLSHDANDFTLPQPLDRYSAEDHATWATLYQRQCKLLPGRACDEFMEGLERLEVDADRVPDFNKLNQKLMAATGWKIVAVPGLIPDDVFFEHLANRRFPVTWWLREPHQLDYLQEPDVFHDLFGHVPLLINPVFADYLEAYGKGGVKAKALGALPMLARLYWYTVEFGLINTPAGMRIYGAGILSSKSESIYCLDSASPNRVGFDLMRIMNTRYRIDTFQKTYFVIDSFKQLFDATAPDFAPLYLQLADAQPWGAGDVAPDDLVLNAGDRQGWADTEDV test_WT_idx006952 test +palmitoyl-coa CCCCCCCC1CCC(=O)O1 MRIPLVGKDSIESKDIGFTLIHEHLRVFSEAVRQQWPHLYNEDEEFRNAVNEVKRAMQFGVKTIVDPTVMGLGRDIRFMEKVVKATGINLVAGTGIYIYIDLPFYFLNRSIDEIADLFIHDIKEGIQGTLNKAGFVKIAADEPGITKDVEKVIRAAAIANKETKVPIITHSNAHNNTGLEQQRILTEEGVDPGKILIGHLGDTDNIDYIKKIADKGSFIGLDRYGLDLFLPVDKRNETTLRLIKDGYSDKIMISHDYCCTIDVGTAKPEYKPKLAPRWSITLIFEDTIPFLKRNGVNEEVIATIFKENPKKFFS test_MD_idx006615 test +zn2+ CCCC(=O)Oc1ccc2c(C)cc(=O)oc2c1 MPEESSPRRTPQSIPYQDLPHLVNADGQYLFCRYWKPTGTPKALIFVSHGAGEHSGRYEELARMLMGLDLLVFAHDHVGHGQSEGERMVVSDFHVFVRDVLQHVDSMQKDYPGLPVFLLGHSMGGAIAILTAAERPGHFAGMVLISPLVLANPESATTFKVLAAKVQNLVQPNLSLGPIDSSVLSRNKTEVDIYNSDPLICRAGLKVCFGIQLLNAVSRVERALPKLTVPFLLLQGSADRLCDSKGAYLLMELAKSQDKTLKIYEGAYHVLHKELPEVTNSVFHEINMWVSQRTATAGTASPP test_MD_idx006595 test +acetyl-coa N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1O MDKRFAVVLAAGQGTRMKSKLYKVLHPVCGKPMVEHVVDEALKLSLSKLVTIVGHGAEEVKKQLGDKSEYRVQAKQLGTAHAVKQAQPFLADEKGVTIVICGDTPLLTAETMEQMLKEHTQREAKRTILTAVAEDPTGYGRIIRSENGAVQKIVEHKDASEEERLVTEINTGTYCFDNEALFRAIDQVSNDNAQGEYYLPDVIEILKNEGETVAAYQTGNFQETLGVNDRVALSQAEQFMKERINKRHMQNGVTLIDPMNTYISPDAVIGSDTVIYPGTVIKGEVQIGEDTIIGPHTEIMNSAIGSRTVIKQSVVNHSKVGNDVNIGPFAHIRPDSVIGNEVKIGNFVEIKKTQFGDRSKASHLSYVGDAEVGTDVNLGCGSITVNYDGKNKYLTKIEDGAFIGSNSNLVAPVTVGEGAYVAAGSTVTEDVPGKALAIARARQVNKDDYVKNIHKK test_MD_idx004998 test +acetyl-coa OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O MDITSFKKELKSHLEEKIIPFWQSLKDDEFGGYYGYMDFNLNINKKAQKGCILNSRILWFFSACYNVLKSEKCKELAFHAFEFLKNKFWDKDYEGLFWSVSLEGLPVDVTKHVYVQAFGIYGLSEYYEASGDKEALFLARKLFEILETRCKRENGYTEQFERNWQEKENRFLSENGVIASKTMNTHLHVLESYTNLYKVLKLDDVYEALEWLVRLFVEKIYKKGTGHFKVFCDDNWNELIKAVSYGHDIEASWLLDETAKYLRDEKLKEEVEKLTLEVAQVTLQEAFDGKSLINEKVEDRVDRSKIWWVEAETVVGFFNAYQKTKEEKYLDAAIKTWEFIKEYLVDKRKNSEWLWKVDENLNPVQMPIVEPWKCPYHNGRMCLEIIKRVG test_WT_idx013466 test +coenzyme a CN1[C@@H]2CC[C@H]1CC(O)C2 MDESSVCMNGNHGRSRWSLKGTTALVTGGSKGIGYATVEELAGLGATVYTCSRNENELQQCLEIWREKGFKVEGSICDLLVRTEHEKLMQTVADVFDGKLNILVNNAGVVIHKEAKDFTEKDYNIIMGTNFEAAYHLSQIAYPLLKASQNGNVIFLSSIAGFSALPSVSLYSASKGAINQMTKNLACEWAKDNIRVNSVAPGVIVTPLVEAAIKKNPQQKDEIDNFVVKTPMGRAGKPGEVAAVIAFLCFPAASYVTGQIIWADGGFTANGGF test_WT_idx005133 test +cefuroxime CCC1(OC(=O)c2ccccc2)CCCCC1CN(C)C MLPHPLAILSEEETNIARNVILAQHPNTVIDFREIYLSEPPKAQLLEFLALEHSGRLSPTSPRPPRLALCQYDVIGNDRIPSFEESVVDVGTRQRVQHRVVGKEHHASLTLSEFDTLVERCFASPLFQKALADFDLPEGFEVVIEPWPYGGLDYVEEKRRYFQGLCFATDKRKNNPDANFYSYPLPLIPVMDALTQEIIRVDRPATGGKGEGLTEQTFKRDIIGHCKDSDYVPELNPGGTRKDLKPLNVVQPEGPSFRITEESLVEWQKWRFRVAFNPREGATIHDVWYDGRSVLYRLSVSEMTVPYADPRPPFHRKQAFDFGDGGGGNMANNLSIGCDCLGVIKYFDAVMTGADGSAKKMPNAICLHEQDNGIGWKHSNWRTGRAVVTRHRELVVQFIITLANYEYIFAYKFDQSGGITVESRATGILNVVNIDAGKVSEYGNVVSGGVLAQNHQHIFCVRIDPAIDGPNNSVQVEESHPVPMNAVTNPNGNFYKVNTETMERAGFFDAAPELNRTVKMVNPHKKNPISQKPVGYKFIPLATQRLLADPNSIQARRAQFAQHHVWVTKYRDGELYAGGRYTLQSQEEIEGVSDAVKRGDSVVDTDVVVWSTFGITHNPRVEDWPVMPVEIFQLMIRPADFFTANPSLDVPSDKNISSRVVGNDCCRNAHI test_WT_idx007637 test +l-arginine Cc1ccc([N+](=O)[O-])cc1 MSGTSSERISTLWQTRYRTPAPKTLPDNAVLDLLLSHHSVRAYLPDALPEGTLEAGIAAASSAATSSNLQVWSVVAVENPETRARLAELCGNQKHIEVAPLFLAWIVDLARLERIAERAGMGHEALDYQETFLMATLDTGIAAQNAVTAFESLGLGTVYIGGLRNHPEEVSSLLSLPPRSVAVVGLCVGKPDPAAQNGYKPRLGQDVVLHRERYSTENEAKGIAAYDRIADDYQKEQGLTSRVWSETVAKRVDSFKGLSGRHVIRTVLHRLGFPLR test_WT_idx007880 test +1-chloro-2,4-dinitrobenzene O=C(O)[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O MSVSPAAPASGIRRPCYLVLSAHDFRTPRRANIHFITDQLALRGTTRFFSLRYSRLSRMKGDMRLPLDDTANTVVSHNGVDCYLWRTTVHPFNTRRSWLRPVEDAMFRWYAAHPPKQLLDWMRESDVIVFESGIAVAFIELAKRVNPAAKLVYRASDGLSTINVASYIEREFDRVAPTLDVIALVSPAMAAEVASRDNVFHVGHGVDHNLDQLGDPSPYAEGIHAVAVGSMLFDPEFFVVASKAFPQVTFHVIGSGMGRHPGYGDNVIVYGAMKHAQTIGYIKHARFGIAPYASEQVPVYLADSSMKLLQYDFFGLPAVCPNAVVGPYKSRFGYTPGNADSVIAAITQALEAPRVRYRQCLNWSDTTDRVLDPRAYPETRLYPHPPTAAPQLSSEAALSH test_MD_idx005319 test +4-androstenedione CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(CO)CO MPEESSPRRTPQSIPYQDLPHLVNADGQYLFCRYWKPTGTPKALIFVSHGAGEHSGRYEELARMLMGLDLLVFAHDHVGHGQSEGERMVVSDFHVFVRDVLQHVDSMQKDYPGLPVFLLGHSMGGAIAILTAAERPGHFAGMVLISPLVLANPESATTFKVLAAKVLNLVLPNLSLGPIDSSVLSRNKTEVDIYNSDPLICRAGLKVCFGIQLLNAVSRVERALPKLTVPFLLLQGSADRLCDSKGAYLLMELAKSQDKTLKIYEGAYHVLHKELPEVTNSVFHEINMWVSQRTATAGTASPP test_WT_idx010442 test +5beta-dihydrotestosterone O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1 MPHQNRQGRWCRKGWAVVALTGSMSWMPLANAAEIKNVILMIGDGMGPQQVGMLETYANRAPDSIYQGRSTALYQLAKEGVVGASLTHPEDAVVVDSACSATQLSTGIFTGGEVIGIDSEGNRVETVLELAKRVGKATGLVSDTRLTHATPAAFAAHQPHRSLENAIAEDMLMTGPDVMLSGGLRHFVPYSVSEPGESAGSVETLMQGAWSPTSKRKDERNLLQEAADQGYGLAFTRDQMAALNGTKVLGLFANSGMADGISFRDSHDDPQRQQPTLHEMTQKALSMLEQDDDGFFLMVEGGQIDWAAHSNDAGTMLNELIKFDEAVQGVFDWARDRDDTIILVTADHETGAFGFSYSSANLPAAQKKSGPAFADQDYAPNFNFGDFSILDSLYEQKQTYYELLSDFEALPQGERTPARLMAAVNGNSDFQITEAQAAEVLANKPNPYHVDGHSYLGVSEVPAVHDFDAFFPYNDRGNLLARALATQQNTVWGTGTHTHTPVNVFAWGPANDILPVSSILHHSEIGQYLKTVVAK test_WT_idx010725 test +adp O=C(O)C(=O)CO MAELFYDADADLSIIQGRKVAVIGYGSQGHAHALSLRDSGVDVRVGLHEGSKSKAKAEEQGLRVVTPSEAAAEADVIMILVPDPIQAQVYEESIKDNLKDGDALFFGHGLNIRFGFIKPPAGVDVCMVAPKGPGHLVRRQYEEGRGVPCIAAVEQDATGNGFALALSYAKGIGGTRAGVIKTTFTEETETDLFGEQAVLCGGTAALVKAGFETLTEAGYQPEIAYFECLHELKLIVDLMYEGGLEKMRWSISETAEWGDYVTGPRIITDATKAEMKKVLAEIQDGTFAQAWMDEYHGGLKKYNEYKTQDENHLLETTGKELRKLMSWVNDEEA test_WT_idx005988 test +7-ethyl-10-[4-(1-piperidino)-1-amino]-carbonyloxycamptothecin N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(O)n1 MIVLFVDFDYFYAQVEEVLNPSLKGKPVVVCVFSGRFEDSGAVATANYEARKFGVKAGIPIVEAKKILPNAVYLPMRKEVYQQVSSRIMNLLREYSEKIEIASIDEAYLDISDKVRDYREAYNLGLEIKNKILEKEKITVTVGISKNKVFAKIAADMAKPNGIKVIDDEEVKRLIRELDIADVPGIGWITAEKLKKLGINKLVDTLSIEFDKLKGMIGEAKAKYLISLARDEYNEPIRTRVRKSIGRIVTMKRNSRNLEEIKPYLFRAIEESYYKLDKRIPKAIHVVAVTEDLDIVSRGRTFPHGISKETAYSESVKLLQKILEEDERKIRRIGVRFSKFIEAIGLDKFFDT test_MD_idx006510 test +atp OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O MKLHHLLLSLVPLAGSVYAQVAAPYVDSGNGFVFDGITDPVYHVSYGIVLPQATTSSEFIGEIVAPLDAKWIGLALGGAMIGDLLIVAWPNGNEIVSSTRYATAYQLPDVYEGPTITTLPSSLVNSTHWKFVFRCQNCTSWEGGGGIDPTGTGVFAWAYSSVGVDDPSDPNTTFQEHTDFGFFGINFPDAQNSNYQNYLQGDAGTPPPTSTPTGPTTTTTPTGPTVSATPYDYIIVGAGPGGIIAADRLSEAGKKVLLLERGGPSTAQTGGTYDAPWAKSANLTKFDIPGLFESMFTDPNPWWWCKDTNFFAGCLLGGGTSVNGALYWLPTDSDFSSQNGWPTSWGNHQPYTTKLKQRLPSTDHPSTDGQRYLEQSATVVSQLLSGQGYQQITINDNPDYKDHVYGYSAFDFINGQRAGPVATYLQTALARSNFVYKDYTLVSQVLRNGSTITGVRTNNTALGPNGIVPLNPNGRVILAAGSFGTPRILFQSGIGPTDQIQTVESNPTAAANLPPQSDWINLPVGQAVSDNPSINLVFTHPSIDAYENWADVWSDPRPADAQQYLQSRSGVFAGASPKLNFWRAYGGSDGKTRYAQGTVRPGAASVNTSVAYNASQIFTITVYLSEGITSRGRLGVDAALNMKAVTNPWLTDPVDKTVLLQALHDVVSNINSVPGLTMITPDHTQTIEEYVAAYDPATMCSNHWVGAAKIGSSPSTAVVDENTKVFNTDNLFIVDASIIPALPVGNPHGMLMSAAEQAAAKILALAGGP test_WT_idx006262 test +cinnamoyl-coa N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MQNFTFRNPTKLIFGRGQIEQLKEEVPKYGKKVLLVYGGGSIKRNGLYDEVMSLLTDIGAEVVELPGVEPNPRLSTVKKGVDICRREGIEFLLAVGGGSVIDCTKAIAAGAKFDGDPWEFITKKATVTEALPFGTVLTLAATGSEMNAGSVITNWETKEKYGWGSPVTFPQFSILDPTYTMTVPKDHTVYGIVDMMSHVFEQYFHHTPNTPLQDRMCEAVLKTVIEAAPKLVDDLENYELRETIMYSGTIALNGFLQMGVRGDWATHDIEHAVSAVYDIPHAGGLAILFPNWMKHVLDENVSRFAQLAVRVFDVDPTGKTERDVALEGIERLRAFWSSLGAPSRLADYGIGEENLELMADKAMAFGEFGRFKTLNRDDVLAILRASL test_WT_idx005003 test +nadph CC(O)=N[C@H]1C(OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1O MTDTKQLFIEAGQSQLFHNWESLSRKDQEELLSNLEQISSKRSPAKLLEDCQNAIKFSLANSSKDTGVEISPLPPTSYESLIGNSKKENEYWRLGLEAIGKGEVAVILMAGGQGTALGSSQPKGCYDIGLPSKKSLFQIQAEKLIRLQDMVKDKKVEIPWYIMTSGPTRAATEAYFQEHNYFGLNKEQITFFNQGTLPAFDLTGKHFLMKDPVNLSQSPDGNGGLYRAIKENKLNEDFDRRGIKHVYMYCVDNVLSKIADPVFIGFAIKHGFELATKAVRKRDAHESVGLIATKNEKPCVIEYSEISNELAEAKDKDGLLKLRAGNIVNHYYLVDLLKRDLDQWCENMPYHIAKKKIPAYDSVTGKYTKPTEPNGIKLEQFIFDVFDTVPLNKFGCLEVDRCKEFSPLKNGPGSKNDNPETSRLAYLKLGTSWLEDAGAIVKDGVLVEVSSKLSYAGENLSQFKGKVFDRSGIVLEK test_MD_idx001583 test +4-chlorobenzoyl-coa CC(O)C(=O)c1ccccc1 MAMITGGELVVRTLIKAGVEHLFGLHGAHIDTIFQACLDHDVPIIDTRHEAAAGHAAEGYARAGAKLGVAGHGGRGIYQCGHAHCQRLAGSQGRCIPHPGSGALRDDETNTLQAGIDQVAMAAPITKWAHRVMATEHIPRLVMQAIRAALSAPRGPVLLDLPWDILMNQIDEDSVIIPDLVLSAHGARPDPADLDQALALLRKAERPVIVLGSEASRTARKTALSAFVAATGVPVFADYEGLSMLSGLPDAMRGGLVQNLYSFAKADAAPDLVLMLGARFGLNTGHGSGQLIPHSAQVIQVDPDACELGRLQGIALGIVADVGGTIEALAQATAQDAAWPDRGDWCAKVTDLAQERYASIAAKSSSEHALHPFHASQVIAKHVDAGVTVVADGALTYLWLSEVMSRVKPGGFLCHGYLGSMGVGFGTALGAQVADLEAGRRTILVTGDGSVGYSIGEFDTLVRKQLPLIVIIMNNQSWGITLHFQQLAVGPNRVTGTRLENGSYHGVAAAFGADGYHVDSVESFSAALAQALAHNRPACINVAVALDPIPPEELILIGMDPFA test_MD_idx008048 test +p-nitrobenzaldehyde C=C(C)CCOP(=O)(O)OP(=O)(O)O MTGLYELVWRVLHALLCLHRTLTSWLRVRFGTWNWIWRRCCRAASAAVLAPLGFTLRKPPAVGRNRRHHRHPRGGSCLAAAHHRMRWRADGRSLEKLPVHMGLVITEVEQEPSFSDIASLVVWCMAVGISYISVYDHQGIFKRNNSRLMDEILKQQQELLGLDCSKYSPEFANSNDKDDQVLNCHLAVKVLSPEDGKADIVRAAQDFCQLVAQKQKRPTDLDVDTLASLLSSNGCPDPDLVLKFGPVDSTLGFLPWHIRLTEIVSLPSHLNISYEDFFSALRQYAACEQRLAK test_MD_idx001260 test +s-adenosyl-l-methionine CN(C)c1ccc(N=Nc2ccccc2C(=O)O)cc1 MSKLLVVKAHPLTKEESRSVRALETFLASYRETNPSDEIEILDVYAPETNMPEIDEELLSAWGALRAGAAFETLSENQQQKVARFNELTDQFLSADKVVIANPMWNLNVPTRLKAWVDTIAVAGKTFQYTAEGPKPLTSGKKALHIQSNGGFYEGKDFASQYIKAILNFIGVDQVDGLFIEGIDHFPDRAEELLNTAMTKATEYGKTF test_MD_idx004786 test +atp N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKKIGIIGAGGIARAHATALSTIKNAELVGVYDINQQNAESFVKTFGGKSFENVDELIDASEGLIVASPNFCHKEHALQALGKHKHVLCEKPMAISLEEASIMKDTAERLSVRASMGFNYRYLSYVNILKSLIINNELGNILSIKVHFKKNSALRRKKFTWRDDANSKKTSGSLGDLGIHLIDMVWYLFESDFITESVRAKMNTNVKTKEDKQVLVDDYAEIYGQLKNKVFVNIITSKCSVPEDCGFSIEVVGHKKEFKYHTGNPHVYKLIDGLNVVDCPVPQSLLNDPPNEFYGWADSFRSELINWIASTQNDWVEIPSFSDGFRSQEVLEMFFEKDSNSQPMSVSAVN test_WT_idx005626 test +menadione O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1 MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAN test_MD_idx000993 test +nadp+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSTGEAIPRVAVVVFILNGNSILLGRRRSSIGNSTFALPGGHLEFGESFEECAAREVMEETGLKIEKMKLLTVTNNVFKEAPTPSHYVSVSIRAVLVDPSQEPKNMEPEKCEGWDWYDWENLPKPLFWPLEKLFGSGFNPFTHGGGD test_WT_idx003866 test +d-alanine CCC(=O)C(=O)O MTLEIFEYLEKYDYEQVVFCQDKESGLKAIIAIHDTTLGPALGGMRMWTYDSEEAAIEDALRLAKGMTYKNAAAGLNLGGAKTVIIGDPRKDKSEAMFRALGRYIQGLNGRYITAEDVGTTVDDMDIIHEETDFVTGISPSFGSSGNPSPVTAYGVYRGMKAAAKEAFGTDNLEGKVIAVQGVGNVAYHLCKHLHAEGAKLIVTDINKEAVQRAVEEFGASAVEPNEIYGVECDIYAPCALGATVNDETIPQLKAKVIAGSANNQLKEDRHGDIIHEMGIVYAPDYVINAGGVINVADELYGYNRERALKRVESIYDTIAKVIEISKRDGIATYVAADRLAEERIASLKNSRSTYLRNGHDIISRR test_MD_idx004405 test +ll-2,6-diaminoheptanedioate OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O MDNLLRHLKISKEQITPVVLVVGDPGRVDKIKVVCDSYVDLAYNREYKSVECHYKGQKFLCVSHGVGSAGCAVCFEELCQNGAKVIIRAGSCGSLQPDLIKRGDICICNAAVREDRVSHLLIHGDFPAVGDFDVYDTLNKCAQELNVPVFNGISVSSDMYYPNKIIPSRLEDYSKANAAVVEMELATLMVIGTLRKVKTGGILIVDGCPFKWDEGDFDNNLVPHQLENMIKIALGACAKLATKYA test_WT_idx008919 test +benzylamine O=C=O MSPQTETKASVGFKAGVKDYKLTYYTPDYETKDTDILAAFRVTPQPGVPPEEAGAAVAAESSTGTWTTVWTDGLTSLDRYKGRCYHIEPVAGEENQFIAYVAYPLDLFEEGSVTNMFTSIVGNVFGFKALRALRLEDLRIPTAYIKTFQGPPHGIQVERDKLNKYGRPLLGCTIKPKLGLSAKNYGRAVYECLRGGLDFTKDDENVNSQPFMRWRDRFLFCAEAIYKAQAETGEIKGHYLNATAGTCEEMIKRAVFARELGVPIVMHDYLTGGFTANTSLAHYCRDNGLLLHIHRAMHAVIDRQKNHGMHFRVLAKALRLSGGDHVHSGTVVGKLEGEREITLGFVDLLRDDFIEKDRSRGIYFTQDWVSLPGVLPVASGGIHVWHMPALTEIFGDDSVLQFGGGTLGHPWGNAPGAVANRVALEACVQARNEGRDLAREGNEIIREACKWSPELAAACEVWK test_WT_idx012688 test +benzaldehyde O=C(O)C(=O)c1ccccc1 MASVHGTTYELLRRQGIDTVFGNPGSNELPFLKDFPEDFRYILALQEACVVGIADGYAQASRKPAFINLHSAAGTGNAMGALSNAWNSHSPLIVTAGQQTRAMIGVEALLTNVDAANLPRPLVKWSYEPASAAEVPHAMSRAIHMASMAPQGPVYLSVPYDDWDKDADPQSHHLFDRHVSSSVRLNDQDLDILVKALNSASNPAIVLGPDVDAANANADCVMLAERLKAPVWVAPSAPRCPFPTRHPCFRGLMPAGIAAISQLLEGHDVVLVIGAPVFRYHQYDPGQYLKPGTRLISVTCDPLEAARAPMGDAIVADIGAMASALANLVEESSRQLPTAAPEPAKVDQDAGRLHPETVFDTLNDMAPENAIYLNESTSTTAQMWQRLNMRNPGSYYFCAAGGLGFALPAAIGVQLAEPERQVIAVIGDGSANYSISALWTAAQYNIPTIFVIMNNGTYGALRWFAGVLEAENVPGLDVPGIDFRALAKGYGVQALKADNLEQLKGSLQEALSAKGPVLIEVSTVSPVK test_WT_idx004014 test +angiotensin i OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O MEKRKIILDCDPGHDDAIAIMMAAKHPAIDLLGITIVAGNQTLDKTLINGLNVCQKLEINVPVYAGMPQPIMRQQIVADNIHGETGLDGPVFEPLTRQAESTHAVKYIIDTLMASDGDITLVPVGPLSNIAVAMRMQPAILPKIREIVLMGGAYGTGNFTPSAEFNIFADPEAARVVFTSGVPLVMMGLDLTNQTVCTPDVIARMERAGGPAGELFSDIMNFTLKTYFENYGLAGGPVHDATCIGYLINPDGIKTQEMYVEVDVNSGPCYGRTVCDELGVLGKPANTKVGITIDTDWFWGLVEECVRGYIKTH test_MD_idx007168 test +kanamycin b O=C(CO)[C@H](O)[C@@H](O)CO MARIGIHSFVWSASSAQSELERTLANTRDAGFDLIEFSYLDPADVDIGRLAKRIADLGLGVAISIGLPADGDISSADKAVAARGVEILNQTIALTRDLGGRKVAGILSAGHGLQVEAPTRDQWNRSAAALAKVAETAKAAGVTLNLEIVNRFESNLLNTAAQGLAFIEDTGSDNIFLHLDTFHMNIEEADVGLAIRHAAGKIGYVHIGESHRGFLGTGNIDFAAIFDALTAIGYADDLSFESFSSEIVDENLSKKTAIWRNLWTDNMALAKHARAFIGLGLETARRKAELVSARHKP test_WT_idx013525 test +maltoheptaose CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS MVTFLEKISERAKKLNKTIALPETEDIRTLQAAAKILERGIADIVLVGNEADIKALAGDLDLSKAKIVDPKTYEKKDEYINAFYELRKHKGITLENAAEIMSDYVYFAVMMAKLGEVDGVVSGAAHSSSDTLRPAVQIVKTAKGAALASAFFIISVPDAEYGSDGTFLFADSGMVEMPSVEDVANIAVISAKTFELLVQDVPKVAMLSYSTKGSAKSKLTEATIASTKLAQELAPDIAIDGELQVDAAIVPKVAASKAPGSPVAGKANVFIFPDLNAGNIAYKIAQRLAKAEAYGPITQGLAKPINDLSRGASDEDIVGAVAITAVQAAAQDK test_MD_idx005137 test +12(13)-epome O=[N+]([O-])c1ccc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)cc1 MLSNARIIAAGCIAAGSLVAAGPCDIYSSGGTPCVAAHSTTRALFSAYTGPLYQVKRGSDGATTAISPLSSGVANAAAQDAFCAGTTCLITIIYDQSGRGNHLREAPPGGFSGPESNGYDNLASAIGAPVTLNGQKAYGVFVSPGTGYRNNAASGTAKGDAAEGMYAVLNGTHYNGACCFDYGNAETNSRDTGNGHMEAIYFGDSTVWGTGSGKGPWIMADLENGLFSGSSPGNNAGDPSISYRFVTAAIKGQPNQWAIRGGNAASGSLSTFYSGARPQVSGYNPMSKEGAIILGIGGDNSNGGQGTFYEGVMTSGYPSDATENSVQANIVAARYAVAPLTSGPALTVGSSISLRATTACCTTRYIAHSGSTVNTQVVSSSSATALKQQASWTVRAGLANNACFSFESQDTSGSYIRHSNFGLVLNANDGSKLFAEDATFCTQAGINGQGSSIRSWSYPTRYFRHYNNTLYIASNGGVHVFDATAAFNDDVSFVVSGGFA test_MD_idx007077 test +benzene dihydrodiol [Mg+2] MVKIVTVKTQAYQDQKPGTSGLRKRVKVFQSSANYAENFIQSIISTVEPAQRQEATLVVGGDGRFYMKEAIQLIARIAAANGIGRLVIGQNGILSTPAVSCIIRKIKAIGGIILTASHNPRGPNGDFGIKFNISNGGPAPEAITDKIFQISKTIEEYAVCPDLKVDLGVLGKQQFDLENKFKPFTVEIVDSVEAYATMLRSIFDFSALKELLSGPNRLKIRIDAMHGVVGPYVKKILCEELGAPANSAVNCVPLEDFGGHHPDPNLTYAADLVETMKSGEHDFGAAFDGDGDRNMILGKHGFFVNPSDSVAVIAANIFSIPYFQQTGVRGFARSMPTSGALDRVASATKIALYETPTGWKFFGNLMDASKLSLCGEESFGTGSDHIREKDGLWAVLAWLSILATRKQSVEDILKDHWQKYGRNFFTRYDYEEVEAEGANKMMKDLEALMFDRSFVGKQFSANDKVYTVEKADNFEYSDPVDGSISRNQGLRLIFTDGSRIVFRLSGTGSAGATIRLYIDSYEKDVAKINQDPQVMLAPLISIALKVSQLQERTGRTAPTVIT test_MD_idx002323 test +cephalothin N[C@@H](CCC(=O)O)C(=O)O MTMASKSDSTHDESGDEAADSTEPESALETARRQLYHAASYLDIDQNIVERLKYPKKVHEVTIPIERDDGTVEVFTGYRAQHDSVRGPYKGGLRYHPDVTRDECVGLGMWMTWKCAVMDLPFGGAKGGVAVNPKELSPEEKERLTRRFTQEIRDVIGPNQDIPAPDMGTDPQTMAWLMDAYSMQEGETTPGVVTGKPPVVGGSEGREEAPGRSVAIITQLVCEYYDQPLDETTVAVQGYGSVGANAARLLDKWGATIVAISDVNGAMYEPDGIDTASVPSHDEEPEAVTTYADTVISNEELLTLDVDVLIPAALGNVITKENAEAIAADLVVEGANGPTTSTADSILADRDVAVIPDILANAGGVTVSYFEWLQDINRRAWSLERVNDELEAEMQAAWRAVKDEYENRDVTWRDAAYIVALSRIAEAHEARGLWP test_WT_idx007514 test +glyceraldehyde 3-phosphate O=P([O-])([O-])O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O MAKIADLYYKADPFQIIEEGFDPNYAKVSESIFSLGNEYMGVRGYFEEGYSSDSLVGSYFNGIYERAEVSSQNYKGIIDYTEFMVNSVDYFYTKVSLDGEQLDLAKVKINQFRRYLDLKTGVLKRSFIWELQNGKQIEIMFERFLSMSDACMAGQRIRFLPLNFDGKLNVSLGLDFTRPHYMTGKNYFTCVEGSAEEDSAAEKNSLTEEISKAEENSMVEENSQAEEKSLALEDSAKDDSLFLIGTTKNTGQKIASMCKIDVPNSATGNIEKEENKIAIAYQIELKKQRETVITKVICNLVCKKKDESEYKKFNVRCEEKWNNRANFHYDQLLAESIMWWKEKWKESDIVIEGDELNQQGIRYCIFQMHQTYHGTEAGTNIGAKGLTGEAYSGNAFWDTETYCLPFYIFNNLKAAKNLLMFRYETLEEAKLRAKELDCKGAFYPIATISGRECCSLWQHSSLQLQASTGVAYGIWSYVKLTNDVEFLHQYGIPMLIEISRMLVTRGDYNADGTKYGYYGVMGPDEFQMMVNHNCYTNVLGKLTLKFTYDVMKQLKEEGLSEQEIVNRYQVSSEEIEDFKKKADDMWIPYHADTLLFEQHQGYFDLPHVDVDAIPIEEFPLYHHWTYDRIYRNDMIKQPDVLMMMLLFNSNFTIDQLKANYEFYEPRCIHESSLSPSVHSILASQLKKHKEAYQFFGFATRMDLDNYNRNTDEGLHTTSIAAAWMNIVYGFGGMRADGELLSFTPSIPETWTSYSFRIGYRGNVILVEVSKKEATFQVLEGSDVLVKIYENEYTLDQSKLKLEIPC test_WT_idx008806 test +methyl-1,4-benzoquinone N[C@@H](CCCC(=O)O)C(=O)O MKPLSWSEAFGKGAGRIQASTIRELLKLTQRPGILSFAGGLPAPELFPKEEAAEAAARILREKGEVALQYSPTEGYAPLRAFVAEWIGVRPEEVLITTGSQQALDLVGKVFLDEGSPVLLEAPSYMGAIQAFRLQGPRFLTVPAGEEGPDLDALEEVLKRERPRFLYLIPSFQNPTGGLTPLPARKRLLQMVMERGLVVVEDDAYRELYFGEARLPSLFELAREAGYPGVIYLGSFSKVLSPGLRVAFAVAHPEALQKLVQAKQGADLHTPMLNQMLVHELLKEGFSERLERVRRVYREKAQAMLHALDREVPKEVRYTRPKGGMFVWMELPKGLSAEGLFRRALEENVAFVPGGPFFANGGGENTLRLSYATLDREGIAEGVRRLGRALKGLLALV test_WT_idx002509 test +2-keto-3-deoxy-d-galactonate CC([O-])=N[C@@H]1[C@@H](O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)[C@@H](OS(=O)(=O)O)[C@@H](CO)O[C@H]1O LPTLSHEAFGDIYLFEGELPNTLTTSNNNQLSLSKQHAKDGEQSLKWQYQPQATLTLNNIVNYQDDKNTATPLTFMMWIYNEKPQSSPLTLAFKQNNKIALSFNAELNFTGWRGIAVPFRDMQGSATGQLDQLVITAPNQAGTLFFDQIIMSVPLDNRWAVPDYQTPYVNNAVNTMVSKNWSALLMYDQMFQAHYPTLNFDTEFRDDQTEMASIYQRFEYYQGIRSDKKITPDMLDKHLALWEKLVLTQHADGSITGKALDHPNRQHFMKVEGVFSEGTQKALLDANMLRDVGKTLLQTAIYLRSDSLSATDRKKLEERYLLGTRYVLEQGFTRGSGYQIITHVGYQTRELFDAWFIGRHVLAKNNLLAPTQQAMMWYNATGRIFEKNNEIVDANVDILNTQLQWMIKSLLMLPDYQQRQQALAQLQSWLNKTILSSKGVAGGFKSDGSIFHHSQAYPAYAKDAFGGLAPSVYALSDSPFRLSTSAHERLKDVLLKMRIYTKETQIPVVLSGRHPTGLHKIGIAPFKWMALAGTPDGKQKLDTTLSAAYAKLDNKTHFEGINAESEPVGAWAMNYASMAIQRRASTQSPQQSWLAIARGFSRYLVGNESYENNNRYGRYLQYGQLEIIPADLTQSGFSHAGWDWNRYPGTTTIHLPYNELEAKLNQLPAAGIEEMLLSTESYSGANTLNNNSMFAMKLHGHSKYQQQSLRANKSYFLFDNRVIALGSGIENDDKQHTTETTLFQFAVPKLQSVIINGKKVNQLDTQLTLNNADTLIDPTGNLYKLTKGQTVKFSYQKQHSLDDRNSKPTEQLFATAVISHGKAPSNENYEYAIAIEAQNNKAPEYTVLQHNDQLHAVKDKITQEEGYAFFEATKLKSADATLLSSDAPVMVMAKIQNQQLTLSIVNPDLNLYQGREKDQFDDKGNQIEVSVYSRHWLTAESQSTNSTITVKGIWKLTTPQPGVIIKHHNNNTLITTTTIQATPTVINLVK test_MD_idx008294 test +hexanal C[C@@H](C(=O)O)C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MRRCEVNSKPISEYFGIPCENREMAKCLLTSSLSVRTKLLQTGVSLYNTSHGFHEEEVKKILEQFPGGSIDLLKKQNGIGILTLNNPNKMNAFSGVMMLQLLERVIELENWTEGKGLIIHGAKNTFCSGSDLNAVKALSTPESGVALSMFMQNTLTRFMRLPLISVALVQGWAMGGGAELTTACDFRLMTEESVIRFVHKEMGIVPSWGGTSRLVEIIGSRQALKVLSGTLKLDSKEALNIGLTDEVLQPSDETTALEQAQEWLEKFVSGPPQVIRGLKKSVCSARELYIEEALQNERDVLETLWGGPANLEAIAKKGKHTK test_WT_idx004023 test +oxaloacetate N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MDESSVCMNGNHGRSRWSLKGTTALVTGGSKGIGYAIVEELAGLGATVYTCSRNENELQQCLEIWREKGLKVEGSICDLLVRTEREKLMQTVADVFDGKLNILVNNAGVVIHKEAKDFTEKDYNIIMGTNFEAAYHLSQIAYPLLKASQNGNVIFLSSIAGFSALPSVSLYSASKGAINQMTKNLACEWAKDNIRVNSVAPGVIVTPLVEAAIKKNPQQKDEIDNFVVKTPMGRAGKPEEVAAVIAFLCFPAASYVTGQIIWADGGFTANGGF test_WT_idx005130 test +geranyl diphosphate N=C(N)NCCC[C@H](N)C(=O)O MSLGIRYLALLPLFVITACQQPVNYNPPATQVAQVQPAIVNNSWIEISRSALDFNVKKVQSLLGKQSSLCAVLKGDAYGHDLSLVAPIMIENNVKCIGVTNNQELKEVRDLGFKGRLMRVRNATEQEMAQATNYNVEELIGDLDMAKRLDAIAKQQNKVIPIHLALNSGGMSRNGLEVDNKSGLEKAKQISQLANLKVVGIMSHYPEEDANKVREDLARFKQQSQQVLEVMGLERNNVTLHMANTFATITVPESWLDMVRVGGIFYGDTIASTDYKRVMTFKSNIASINYYPKGNTVGYDRTYTLKRDSVLANIPVGYADGYRRVFSNAGHALIAGQRVPVLGKTSMNTVIVDITSLNNIKPGDEVVFFGKQGNSEITAEEIEDISGALFYEMSILWGATNQRVLVD test_MD_idx008603 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSYRMFDYLVPNVNFFGPNAISVVGERCQLLGGKKALLVTGKGLRAIKDGAVDKTLHYLREAGIEVAIFDGVEPNPKDTNVRDGLAVFRREQCDIIVTVGGGSPHDCGKGIGIAATHEGDLYQYAGIETLTNPLPPIVAVNTTAGTASEVTRHCVLTNTETKVKFVIVSWRNLPSVSINDPLLMIGKPAALTAATGMDALTHAVEAYISKDANPVTDAAAMQAIRLIARNLRQAVALGSNLQAREYMAYASLLAGMAFNNANLGYVHAMAHQLGGLYDMPHGVANAVLLPHVARYNLIANPEKFADIAELMGENITGLSTLDAAEKAIAAITRLSMDIGIPQHLRDLGVKETDFPYMAEMALKDGNAFSNPRKGNEQEIAAIFRQAF test_MD_idx002651 test +4-benzoylpyridine C=C(OP(=O)(O)O)C(=O)O MAMIEQRPKTKIVCTLGPASRSVPMVEKLLRAGMNVARFNFSHGSHEYHQETLDNLHQAMLNTGILCAVMLDTKGPEIRTGFLKDGKPIQLKQGQEITISTDYDLKGDENTICMSYKKLAVDVNPGMVILCADGTISLLVLSCDKENGTVRCRCENSAMLGERKNVNLPGVVVDLPTLTEKDKEDIMQWGVPNQIDMIALSFVRKGSDLVQVRKLLGKHAKNILLMSKVENQEGVANFDDILVNSDAFMIARGDLGMEIPIEKIFLAQKVMIYKCNIQGKPVVTATQMLESMIKSPRPTRAEATDVANAVLDGTDCVMLSGETAAGAYPELAVRTMAKICVEAESTLDYGDVFKRIMLYSPVPMSPLESLASSAVRTANSARATLIMVLTRGGSTARLVAKYRPGMPILSVVVPEIKTDFFDWSCSDESPARHSLIFRGLIPVLYAGSARASHDESTEEAIEFATQYGKEKELCKTGDSVVALLRVGNASVIKILTVK test_WT_idx009760 test +fumarate C[S@](=O)C[C@H](N)C(=O)O MSDCRTYGFNTQIVHAGQQPDPSTGALSTPIFQTSTFVFDSAEQGAARFALEESGYIYTRLGNPTTDALEKKLAVLERGEAGLATASGISAITTTLLTLCQQGDHIVSASAIYGHTHAFLSHSMPKFGINVRLVDAGKPEEIRAAMRPETKVVYIETPANPTLSLVDIETVAGIAHQQGALLVVDNTFMSPYCQQPLQLGADIVVHSVTKYINGHGDVIGGIIVGKQEFIDQARFVGLKDITGGCMSPFNAWLTLRGVKTLGIRMERHCENALKIARFLEGHPSITRVYYPGLSSHPQYELGQRQMSLPGGIISFEIAGGLEAGRRMINSVELCLLAVSLGDTETLIQHPASMTHSPVAPEERLKAGITDGLIRLSVGLEDPEDIINDLEHAIRKATF test_MD_idx008497 test +imipenem N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MQEILDAILSGDAASADYAALALPESYRAVTLHKGEERMFDGLASRDKDPRKSLHLDDVPLPELGPGEALVAVMASSVNYNTVWSSIFEPVSTFGFLERYGRLSPLTARHDLPYHVLGSDLAGVVLRTGAGVNAWKPGDEVVAHCLSVELESPDGHNDTMMDPEQRIWGFETNFGGLAQLALVKTNQLLPKPKHLTWEEAASPGLVNSTAYRQLVSRNGAGLKQGDNVLIWGASGGLGSYATQYALAGGATPICVVSSPRKADICRAMGAEAIIDRSAEGYRFWKDEHHQDPREWKRLGGKIREFTGGEDVDIVFEHPGRETFGASVYVTRKGGTIVTCASTSGYMHQYDNRYLWMSLKRIVGSHFANYREAFEANRLVAKGKIHPTLSKVYALEETGQAALDVHHNKHQGKVGVLCLAPREGLGVTDPELRSKHLTKINAFRNV test_WT_idx007414 test +bradykinin C[N+](C)(C)CC=O MASPAMVPLRQLFVDGEWRPPAQGRRLPVVNPTTEAHIGEIPAGTAEDVDAAVAAARAALKRNRGRDWARAPGAVRAKYLRAIAAKVIERKPELAKLEALDCGKPYDEAAWDMDDVAGCFEYFADQAEALDKRQNSPVSLPMETFKCHLRREPIGVVGLITPWNYPLLMATWKIAPALAAGCTAVLKPSELASVTCLELADICKEVGLPSGVLNIVTGLGPDAGAPLSAHPDVDKVAFTGSFETGKKIMASAAPMVKPVTLELGGKSPIVVFDDVDIDKAVEWTLFGCFWTNGQICSATSRLLIHTKIAKKFNERMVAWAKNIKVSDPLEEGCRLGPVVSEGQYEKIKKFISNAKSQGATILTGGVRPAHLEKGFFIEPTIITDITTSMEIWREEVFGPVLCVKEFSTEDEAIELANDTQYGLAGAVISGDRERCQRLSEEIDAGCIWVNCSQPCFCQAPWGGNKRSGFGRELGEGGIDNYLSVKQVTEYISDEPWGWYQSPSKL test_WT_idx007127 test +penicillin g CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(=N)[nH]1 MFKLLSKLLVYLTASIMAIASPLAFSVDSSGEYPTVSEIPVGEVRLYQIADGVWSHIATRSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEVEGSEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYPEAQFVIPGHGLPGGLDLLKHTTNVVKAHTNRSVVE test_WT_idx011945 test +sulfite N[C@H](CCC(=O)O)C(=O)O MTISFLLRSCLRSAVRSLPKAALIRNTSSMTEGLQPASVVVLPRSLAPAFESFCQGNRGPLPLLGQSEAVKTLPQLSAVSDIRTICPQLQKYKFGTCTGILTSLEEHSEQLKEMVTFIIDCSFSIEEALEQAGIPRRDLTGPSHAGAYKTTVPCATIAGFCCPLVVTMRPIPKDKLERLLQATHAIRGQQGQPIHIGDPGLLGIEALSKPDYGSYVECRPEDVPVFWPSPLTSLEAVISCKAPLAFASPPGCMVMVPKDTASSASCLTPEMVPEVHAISKDPLHYSIVSAPAAQKVRELESTIAVDPGNRGIGHLLLKDELLQAALSLSHARSVLVTTGFPTHFNHEPPEETDGPPGAIALAAFLQALGKETAMVVDQRALNLHMRIVEDAIRQGVLKTPIPILTYQGRSMEDARAFLCKDGDPKSPRFDHLVAIERAGRAADGNYYNARKMNIKHLVDPIDDIFLAAQKIPGISSTGVGDGGNELGMGKVKAAVKKHIRNGDVIACDVEADFAVIAGVSNWGGYALACALYILNSCQVHERYLRRATGPSRRAGEQSWIQALPSVAKEEKMLGILVENQVRSGVSGIVGMEVDGLPFHDVHAEMIRKLVGATTVHM test_WT_idx013015 test +nadph O=O MTATDNARQVTIIGAGLAGTLVARLLARNGWQVNLFERRPDPRIETGARGRSINLALAERGAHALRLAGLEREVLAEAVMMRGRMVHVPGTPPNLQPYGRDDSEVIWSINRDRLNRILLDGAEAAGASIHFNLGLDSVDFARQRLTLSNVSGERLEKRFHLLIGADGCNSAVRQAMASVVDLGEHLETQPHGYKELQITPEASAQFNLEPNALHIWPHGDYMCIALPNLDRSFTVTLFLHHQSPAAQPASPCFAQLVDGHAARRFFQRQFPDLSPMLDSLEQDFEHHPTGKLATLRLTTWHVGGQAVLLGDAAHPMVPFHGQGMNCALEDAVALAEHLQSAADNASALAAFTAQRQPDALAIQAMALENYVEMSSKVASPTYLLERELGQIMAQRQPTRFIPRYSMVTFSRLPYAQAMARGQIQEQLLKFAVANHSDLTSINLDAVEHEVTRCLPPLSHLC test_WT_idx001347 test +nad+ N=c1nc(O)c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]5[C@@H](O)[C@H](n6cnc7c(O)nc(=N)[nH]c76)O[C@@H]5COP(=O)(O)O[C@H]4[C@H]3O)c2[nH]1 MESMLDRPEQELVLVVDDTPDNLLLMRELLEEQYRVRTAGSGPAGLRAAVEEPRPDLILLDVNMPGMDGYEVCRRLKADPLTRDIPLMFLTARADRDDEQQGLALGAVDYLGKPVSPPIVLARVRTHLQLKANADFLRDKSEYLELEVRRRTRQLQQLQDAVIEALATLGDLRDNPRSRHLPRIERYVRLLAEHLAAQRAFADELTPEAVDLLSKSALLHDIGKVAVPDRVLLNPGQLDAADTALLQGHTRAGRDALASAERRLGQPSGFLRFARQIAYSHHERWDGRGFPEGLAGERIPLAARIVALADRYDELTSRHAYRPPLAHAEAVLLIQAGAGSEFDPRLVEAFVAVADAFAEVARRYADSAEALDVEMQRLEQAVAESIELTAPPA test_WT_idx010900 test +d-threose N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSVGKPLPHDSARAHVTGQARYLDDLPCPANTLHLAFGLSTEASAAITGLDLEPVRESPGVIAVFTAADLPHDNDASPAPSPEPVLATGEVHFVGQPIFLVAATSHRAARIAARKARITYAPRPAILTLDQALAADSRFEGGPVIWARGDVETALAGAAHLAEGCFEIGGQEHFYLEGQAALALPAEGGVVIHCSSQHPSEIQHKVAHALGLAFHDVRVEMRRMGGGFGGKASQGNHLAIACAVAARATGRPCKMRYDRDDDMVITGKRHDFRIRYRIGADASGKLLGADFVHLARCGWSADLSLPVCDRAMLHADGSYFVPALRIESHRLRTNTQSNTAFRGFGGPQGALGMERAIEHLARGMGRDPAELRALNFYDPPERGGLSAPPSPPEPIATKKTQTTHYGQEVADCVLGELVTRLQKSANFTTRRAEIAAWNSTNRTLARGIALSPVKFGISFTLTHLNQAGALVQIYTDGSVALNHGGTEMGQGLHAKMVQVAAAVLGIDPVQVRITATDTSKVPNTSATAASSGADMNGMAVKDACETLRGRLAGFVAAREGCAARDVIFDAGQVQASGKSWRFAEIVAAAYMARISLSATGFYATPKLSWDRLRGQGRPFLYFAYGAAITEVVIDRLTGENRILRTDILHDAGASLNPALDIGQIEGAYVQGAGWLTTEELVWDHCGRLMTHAPSTYKIPAFSDRPRIFNVALWDQPNREETIFRSKAVGEPPFLLGISAFLALHDACAACGPHWPDLQAPATPEAVLAAVRGAEGRA test_MD_idx000641 test +3',5'-cyclic gmp CC(=O)c1ccc(Cl)cc1 MRTYNTTLASLECDDETLRAHLQGADIPTLLLTVAHLTGDLNVLKPAWKPVVAMGVAHSGMTPEVEAEVREDCLQKLLAFRDSGLPVPARPSSEQLHALGTWLMGPVIEPYLPLVAEELVTAEEDPRAPRWHKDHVAAGREFKVVIIGAGVSGMIAALRFKQAGVPFVVYEKGTDVGGTWRENTYPGCRIDINSFFYSFSFARSTWDDCFAPGPQVFSYMQAVARDKGLYDHIQFNTEVTDAHWDEDRQRWQLLCRDSAGQTRVDSNVVVFAVGQLNRPMIPAIPGKETFQGPAFHSAQWDHNVDWSGKRVAVIGTGASAAQFIPQLAKTAADLKVFARTTNWLLPTPDLHEKISDSCKWLLANLPNYSLWYRATKVMPQSVGFLEDVVVDVDYPPTEVAVSARNDQLRRDICAWMEPQFADRPDLRNVLIPDSPVGSKRIIRDNGTWISTLKRDNVSMIRQPIEAIRPTGICCIDGTVHEFDLIVYGTGFHASKFLMPINITGRDGLALREVWKDDDARAYMGMTVPGFPNMFCMYGPNTGLVVYSTIIQFSEFTATYIVDAVRLLLEGGHQSMEIKAQVFESYNQRVDQANGLRAWGFSRVNSWYKNSKGRVTQNFPFNAVEFWHRTHEVQATDYCLS test_WT_idx006812 test +guaiacol O=[N+]([O-])c1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1 MAANDLAPLITHLYTADPSAHSFNGKLYVYPSHDRETEIEDNDNGDQYDMNDYHVFSMEEMGGPVTDHGVALKAEDIPWVSKQLWAPDAAEKDGKFYLYFPARDKDGVFRIGVASSDKPEGPFTPEPEPIKGSYSIDPASFVDTDGQAYLYFGGIWGGQLQCWRSGKYDASAYTSMENSGDEDAIQPRVAKLTNDMKEFDGPIRNLAILDEHGQPLKAHDHDRRFFEAAWMHKYNGKYYFSYSTGDTHFLCYAIGDHPLGPFTYAGRILEPVVGWTTHHSIAEFKGKWYLFHHDASLSKGVNHLRCVKVREIFYDKDGKITLTPQ test_WT_idx011284 test +atp CC(=O)OC[C@H](N)C(=O)O MNVYRGVHELIGHTPIVEITRFSLPEGVRLFAKLEFYNPGGSVKDRLGRELIEDALEKGLVTEGGTIIEPTAGNTGIGLALAALQHDLRVIVCVPEKFSIEKQELMKALGATVVHTPTEQGMTGAIAKAKELVNEIPNSYSPSQFANEANPRAYFKTLGPELWSALNGEINIFVAGAGTGGTFMGTASYLKEKNIDIKTVIVEPEGSILNGGKAGSHETEGIGLEFIPPFLKTSYFDEIHTISDRNAFLRVKELAQKEGLLVGSSSGAAFHASLLEAEKAAPGTNIVTIFPDSSERYLSKDIYKGWE test_WT_idx009209 test +2-dehydro-d-gluconate O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MDKINSRALYTPMHILTFQNALDIAEHFEGLGKVVQVEERTFPDGEVLVRVPEAGPVVVLVARLYPGVNDSVFKLFLALDALNDMGVGRVVVVAPYLPYARQDRRFRPGEPISAKALLKTLANLSVGALVAVDLHKPYIADYVPRVAVRNVYPAEEFAERLKGVDAVVSPDFGSLHRAEAVARILGVPYTYFEKYRDRETGAITLMPRRDLELRGARVAIVDDILSTGGTLVDACKAARTLGASEVYAAVTHCQLLKDAREKAKSCVDRLICTDSILNEFAEVKVGPLLRREVEKLL test_WT_idx010024 test +succinyl-coa NCCCC[C@@H](N)C(=O)O MVEAIHRSTRIEFSKSSLAYNVQYTKQVSGAKTLWLAVKSNAYGHGLLQVSKIARECGVDGLAVSVLDEGIAIRQAGIDDFILILGPIDVKYAPIASKYHFLTTVSSLDWLKSADKILGKEKLSVNLAVDTGMNRIGVRSKKDLKDEIEFLQEHSDHFSYDGIFTHFASSDNPDDHYFQRQKNRWYELIDGLIMPRYVHVMNSGAAMYHSKELPGCNSIARVGTVVYGVEPSEGVLGPIDKLKPVFELKSALTFVKKIPAGEGISYGSKFVTSRDTWIGTLPIGYGDGWLAEYQDFQLLIDGQKCRQVGQIAMDQMMVALPHEYPIGTEVTLIGKSGKYENTLYDLHKHSGVPPWKITVAFSDRLKRMVVD test_WT_idx013423 test +h2o2 C[C@@H](O)C(=O)SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O MVLGRGSLCLRSLSVLGAACARRGLGQALLGLSLCHTDFRKNLTVQQDMMKIELLPALTDNYMYLIIDEDTQEAAVVDPVQPQKVIETVKKHRVKLTTVLTTHHHWDHAGGNEKLVKLEPGLKVYGGDDRIGALTHKVTHLSTLEVGSLSVKCLSTPCHTSGHICYFVSKPGSSEPSAVFTGDTLFVAGCGKFYEGTADEMYKALLEVLGRLPPDTKVICGHEYTVNNLKFARHVEPGNTAVQEKLAWAKEKNAIGEPTVPSTLAEEFTYNPFMRVKEKTVQQHAGETDPVTTMRAIRREKDQFKVPRD test_WT_idx003041 test +indole-3-acetonitrile C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12 MASEKNLTLTHFKGPLYIVEDKEYVQENSMVYIGTDGITIIGATWTPETAETLYKEIRKVSPLPINEVINTNYHTDRAGGNAYWKTLGAKIVATQMTYDLQKSQWGSIVNFTRQGNNKYPNLEKSLPDTVFPGDFNLQNGSIRAMYLGEAHTKDGIFVYFPAERVLYGNCILKENLGNMSFANRTEYPKTLEKLKGLIEQGELKVDSIIAGHDTPIHDVGLIDHYLTLLEKAPK test_WT_idx011813 test +alpha-d-galactose 1-phosphate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSSKLVLVLNCGSSSLKFAIIDAVNGEEYLSGLAECFHLPEARIKWKMDGNKQEAALGAGAAHSEALNFIVNTILAQKPELSAQLTAIGHRIVHGGEKYTSSVVIDESVIQGIKDAASFAPLHNPAHLIGIEEALKSFPQLKDKNVAVFDTAFHQTMPEESYLYALPYNLYKEHGIRRYGAHGTSHFYVTQEAAKMLNKPVEELNIITCHLGTGGSVSAIRNGKCVDTSMGLTPLEGLVMGTRSGDIDPAIIFHLHDTLGMSVDAINKLLTKESGLLGLTEVTSDCRYVEDNYATKEDAKRAMDVYCHRLAKYIGAYTALMDGRLDAVVFTDGIGLNAAMVRELSLGKLGVLGFEVDHERNLAARFGKSGFINKEGTRPAVVIPNNEELVIAQDASRLTA test_MD_idx006275 test +n(omega)-(l-arginino)succinate O=C(CO)COP(=O)(O)O MARTFFVGGNFKLNGSKQSIKEIVERLNTASIPENVEVVICPPATYLDYSVSLVKKPQVTVGAQNAYLKASGAFTGENSVDQIKDVGAKWVILGHSERRSYFHEDDKFIADKTKFALGQGVGVILCIGETLEEKKAGKTLDVVERQLNAVLEEVKDWTNVVVAYEPVWAIGTGLAATPEDAQDIHASIRKFLASKLGDKAASELRILAGGSANGSNAVTFKDKADVDGFLVGGASLKPEFVDIINSRN test_MD_idx008724 test +leaf alcohol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAGRWNLEGCTALVTGGSRGIGYGIVEELASLGASVYTCSRNQKELNDCLTQWRSKGFKVEASVCDLSSRSERQELMNTVANHFHGKLNILVNNAGIVIYKEAKDYTVEDYSLIMSINFEAAYHLSVLAHPFLKASERGNVVFISSVSGALAVPYEAVYGATKGAMDQLTRCLAFEWAKDNIRVNGVGPGVIATSLVEMTIQDPEQKENLNKLIDRCALRRMGEPKELAAMVAFLCFPAASYVTGQIIYVDGGLMANCGF test_WT_idx005230 test +mg2+ CC(O)=N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O MATESPATRRVQVAEHPRLLKLKEMFNSKFGSIPKFYVRAPGRVNIIGEHIDYCGYSVLPMAVEQDVLIAVEPVKTYALQLANTNPLYPDFSTSANNIQIDKTKPLWHNYFLCGLKGIQEHFGLSNLTGMNCLVDGNIPPSSGLSSSSALVCCAGLVTLTVLGRNLSKVELAEICAKSERYIGTEGGGMDQSISFLAEEGTAKLIEFSPLRATDVKLPSGAVFVIANSCVEMNKAATSHFNIRVMECRLAAKLLAKYKSLQWDKVLRLEEVQAKLGISLEEMLLVTEDALHPEPYNPEEICRCLGISLEELRTQILSPNTQDVLIFKLYQRAKHVYSEAARVLQFKKICEEAPENMVQLLGELMNQSHMSCRDMYECSCPELDQLVDICRKFGAQGSRLTGAGWGGCTVSMVPADKLPSFLANVHKAYYQRSDGSLAPEKQSLAATKPGGGALVLLEA test_MD_idx005971 test +nadph C=[N+]([O-])OCC MHFPGHSSKKEESAQAALTKLNSWFPTTKNPVIISAPMYLIANGTLAAEVSKAGGIGFVAGGSDFRPGSSHLTALSTELASARSRLGLTDRPLTPLPGIGVGLILTHTISVPYVTDTVLPILIEHSPQAVWLFANDPDFEASSEPGAKGTAKQIIEALHASGFVVFFQVGTVKDARKAAADGADVIVAQGIDAGGHQLATGSGIVSLVPEVRDMLDREFKEREVVVVAAGGVADGRGVVGALGLGAEGVVLGTRFTVAVEASTPEFRRKVILETNDGGLNTVKSHFHDQINCNTIWHNVYDGRAVRNASYDDHAAGVPFEENHKKFKEAASSGDNSRAVTWSGTAVGLIKDQRPAGDIVRELREEAKERIKKIQAFAA test_WT_idx001291 test +7,8-dihydrofolate CCCC(=O)C(=O)[O-] MTPQKSDACSDPVYTVGDYLLDRLAELGVSEIFGVPGDYNLQFLDHIVAHPTIRWVGSANELNAGYAADGYGRLRGMSAVVTTFGVGELSVTNAIAGSYAEHVPVVHIVGGPTKDAQGTRRALHHSLGDGDFEHFLRISREITCAQANLMPATAGREIDRVLSEVREQKRPGYILLSSDVARFPTEPPAAPLPRYPGGTSPRALSLFTKAAIELIADHQLTVLADLLVHRLQAVKELEALLAADVVPHATLMWGKSLLDESSPNFLGIYAGAASAERVRAAIEGAPVLVTAGVVFTDMVSGFFSQRIDPARTIDIGQYQSSVADQVFAPLEMSAALQALATILTGRGISSPPVVPPPAEPPPAMPARDEPLTQQMVWDRVCSALTPGNVVLADQGTSFYGMADHRLPQGVTFIGQPLWGSIGYTLPAAVGAAVAHPDRRTVLLIGDGAAQLTVQELGTFSREGLSPVIVVVNNDGYTVERAIHGETAPYNDIVSWNWTELPSALGVTNHLAFRAQTYGQLDDALTVAAARRDRMVLVEVVLPRLEIPRLLGQLVGSMAPQ test_WT_idx012748 test +ticarcillin CNCC(=O)O MCKKYDVAIIGGGVIGSSVAHFLAERGHKVAIVEKQSIASEASKAAAGLLGVQAEWDAYDPLFELARESRAIFPQLAAVLREKTGVDIGYEEKGIYRIAQNEDEKERILHIMDWQQKTGEDSYFLTGDHVREKEPYLSESIIGAVYYPKDGHVIAPELTKAFAHSAAISGADIYEQTEVFDIRIENNKVTGVITSEGIVTCEKVVIAGGSWSTKLLSYFHRDWGTYPVKGEVVAVRSRKQLLKAPIFQERFYITPKRGGRYVIGATMKPHTFNKTVQPESITSILERAYTILPALKEAEWESTWAGLRPQSNHEAPYMGEHEEIKGLYTCTGHYRNGILLSPISGQYMADLIEGKQENHLLDSLLSRRV test_WT_idx007590 test +n(omega)-(l-arginino)succinate O=C[C@H](O)COP(=O)(O)O MARKYFVAANWKCNGTLESIKSLTNSFNNLDFDPSKLDVVVFPVSVHYDHTRKLLQSKFSTGIQNVSKFGNGSYSGEVSAEIAKDLNIEYVIIGHFERRKYFHETDEDVREKLQASLKNNLKAVVCFGESLEQREQNKTIEVITKQVKAFVDLIDNFDNVILAYEPLWAIGTGKTATPEQAQLVHKEIRKIVKDTCGEKQANQIRILYGGSVNTENCSSLIQQEDIDGFLVGNASLKESFVDIIKSAM test_MD_idx008706 test +nadh CN=C(O)Oc1cccc2ccccc12 MDQPFKPDRRQLLAGATLLLGASHWPVFASTDAIEPQPYFASVKRAVEQLAAMGQPIADADMARLASLFSREDAEAVIAAEALLERYTLARVTLDKGGMGAAALGGAKRHLVEQGWTAFLVRVSNPSSLTQAFEIYSGSAMPARMFPQASKLAAEQKAYLADTVRKEALIERMWLMSQIEASPVLSGNVVEYKIATIYSRDRGRKTARLGFGAGILQDNPTWGAVSRASVANPLVTDFVSQPSRDIQLQILDDDGVGCMASLMIHDANKHIYPPQVMRLAPDLAFQPHIYRADGETVRLPDGEYHIMVRRGPEYLVQRATVRVSASDARIAVRLKRWIDPAKWGWYSGDTHLHAAGCAHYMLPTEGVAPETMIRHIRGEALSVGEVLTWAGGYSYQKQFFSGAAISPEARLEHPQLQAANNADWKPMPTPKDRESMLRYDLEISGFPSSLSGHLILMRLKELSYPGTHAVEDWPSWNLPVAKWAKAQGALVGYAHCSFGMIVGTNALPNYEIPTFNSVGTNEAIVGVTHGAVDFLAGCNGPPAAELNAWYHLLNCGYTLMMAGETDYPCTVPSVDSRPGIGRTYVKLPQRPVDDAGYSAWVDGLENGHLYWGDGRTHFLHFTVNGRESGKQPLAFVRASNVRVSATIAAMLELTPSPETVQNASEEPWHIEHARIGNSRKVAVELIVNGVAVKRQEMLADGSLQQISFKEKIDRSSWIAMRVLGSGHTYPVFVTIGNKPIRASRRSAEWLRTCVDALWNEKHSLIRDTELADAAAAYDHARQTYDRIIAESDLT test_WT_idx011623 test +atp CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C MDLKHHYLELNDGHFIPILGFGTYAPEEVPKSMAREATKLAIEAGFRHIDSAYLYQNEKEIGLAIQSKIADGTVKREDIFYTSKLWCTFHLPEMVQPTLERCLKEVQLDYVDLYLIHFPIPLKPGEETIPRDEHGNLLYDTVDICDTWEAMEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYLNQSKMLNFCKSNNIALVAYFALGAQRDTWMDQSAPVLLEDPVLCALAKKYKRSPAQIALRYQLQRGVVVLAKSFNEKRIKENIQVFDFQLTSEDMKTIDGLNRNLRYNAGSYFDGHPNHPFSDEY test_WT_idx005611 test +nad+ N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1 MATTHLDVCAVVPAAGFGRRMQTECPSQYLSIGNQTILEHSVYALLAHPRVKRVVIAISPGDSRFAQLPLANHPQITVVDGGDERADSVLAGLKAAGDAQWVLVHDAARPCLHQDDLARLLALSETSRTGGILAAPVRDTMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGAAITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT test_MD_idx001618 test +sinefungin O=P(O)(O)OP(=O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO MTRRVAIGTDHPAFAIHENLILYVKEAGDEFVPVYCGPKTAESVDYPDFASRVAEMVARKEVEFGVLACGSGIGMSIAANKVPGVRAALCHDHYTAAMSRIANDANIVCVGERTTGVEVIREIIITFLQTPFSGEERHVRRIEKIRAIEASHAGKKGVQ test_MD_idx008836 test +nadh N[C@@H](CCC(=O)O)C(=O)O MSSLADLINLDLSDSTDQIIAEYIWIGGSGLDMRSKARTLPGPVTDPSQLPKWNYDGSSTGQAPGDDSEVIIYPQAIFKDPFRRGNNILVMCDAYTPAGEPIPTNKRHAAAKIFEDPSVVAEETWYGIEQEYTLLQKDIKWPVGWPVGGFPGPQGPYYCGVGADKAFGRDIVDSHYKACLYAGINVSGTNGEVMPGQWEFQVGPTVGIAAADQVWVARYILERITELAGVVLSLDPKPIPGDWNGAGAHTNYSTKSMREDGGYEVIKKAIEKLGLRHKEHIAAYGEGNERRLTGKHETADINTFLWGVANRGASIRVGRDTEQAGKGYFEDRRPASNMDPYTVTSMIAESTILWKP test_WT_idx004626 test +2,6-dimethoxyphenol O=C(O)C1(O)C[C@@H](O)C(O)[C@H](O)C1 MAASSTNARLTNPPRLLSKPRLSPTSVANLRFPAADFSTRFFADSSSPRLRSVPFPVVFSDQRRRRSMEPSNVYVASNSTEMEIGSHDIVKNPSLICAPVMADSIDKMVIETSKAHELGADLVEIRLDWLKDFNPLEDLKTIIKKSPLPTLFTYRPKWEGGQYEGDENERRDVLRLAMELGADYIDVELQVASEFIKSIDGKKPGKFKVIVSSHNYQNTPSVEDLDGLVARIQQTGADIVKIATTAVDIADVARMFHITSKAQVPTIGLVMGERGLMSRILCSKFGGYLTFGTLDSSKVSAPGQPTIKDLLDLYNFRRIGPDTKVYGIIGKPVSHSKSPIVHNQAFKSVDFNGVYVHLLVDNLVSFLQAYSSSDFAGFSCGIPHKEAALQCCDEVDPLAKSIGAVNTILRRKSDGKLLGYNTDCIGSISAIEDGLRSSGDPSSVPSSSSPLASKTVVVIGAGGAGKALAYGAKEKGAKVVIANRTYERALELAEAIGGKALSLTDLDNYHPEDGMVLANTTSMGMQPNVEETPISKDALKHYALVFDAVYTPRITRLLREAEESGAITVSGSEMFVRQAYEQFEIFTGLPAPKELYWQIMSKY test_MD_idx002742 test +aminopropane N[C@@H](CS(=O)O)C(=O)O MITPLTLATLSKNPILVDFFDPEDGRWNSHVDLGLWSDLYLIAPATANTIGKMAAGIADNLLLTSYLSARCPVFIAPAMDVDMLMHPATQRNLGILKSSGNHIIEPGSGELASGLTGKGRMAEPEEIVREVISFFSKKKITEKPLNGRRVFINAGPTIEPIDPVRFISNYSSGRMGIALADAAAAMGAEVTLVLGPVTLRPSSQDINVIDVRSAAEMKEASVEAFRECDIAILAAAVADFTPLTTSDKKIKRGSGEMVINLRPTEDIAAELGKMKKKNQLLVGFALETDDEITNASSKLKRKNLDMIVLNSLKDPGAGFGHETNRITIIDKSNNIDKFELKTKGEVAADIIRKILTLVH test_WT_idx012621 test +pentanol O=C[C@H](O)COP(=O)(O)O MRTFFVGGNWKANPKTVEEAEKLIEMLNGAKVEGNVEVVVAAPFIFLPTLQQKLRKDWKVSAENVFTKPNGAFTGEVTVPMIKSFGIEWTILGHSERRDILKEDDEFLAAKAKFALENGMKIIYCCGEHLSEREAGKASEFVSAQIEKMIPAIPAGKWDDVVIAYEPIWAIGTGKVASTQDAQEMCKVIRDILAAKVGADIANKVRILYGGSVKPNNCNELAACPDVDGFLVGGASLEPGFINIVNSNVHSK test_WT_idx013555 test +cephalothin N MSTTYIVSDFLINTLLTIKRGVELAGLPPEFYEALEKPKRILVVNIPVKMDDGKIKYFEGYRVQHNDALGPFKGGIRFHPEVTLADDIALAMLMTLKNSLAGLPYGGAKGAVRVDPRRLSRRELEELARGYARAVAPLIGEQLDIPAPDVGTDSQVMAWMVDEYSRLVGRNAPAVFTSKPPELWGNPVREYSTGFGVAVAAREVAKRLWGGIVGKTAAVQGLGNVGRWAAYWLEKMGAKVVAVSDVNGVVYRERGLDVDLIRETKAKGPQLLEMISQKNGVEIVKNPDQIFSLDVDILVPAAIENVVREDNVDGVRARLVVEGANGPTTPGAERRLYERGVVVVPDILANAGGVIMSYLEWVENLQWLFWDEEETRRRLEAIMSNNVARVYARWEKEKSWTMRDAAVVTALERIYNAMKTRGWI test_WT_idx007521 test +7-o-beta-d-glucosyl-5,7,4'-trihydroxyflavone O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 MSILTLLLYTSITSPVLYLLLNLRTRHPNRLPPGPTPWPIVGNLPHLGTIPHHSLARLAVKYGPLMHLRLGFVDVVVAASASVAAQFLKTNDAIFASRPPNSGAKHIAYNYQDLVFAPYGPRWRMLRKICSVHLFSAKALDDFRHIRQEEVAILTRALIGAGESTVKLGQLLNVCTTNALARVMLGRRVFGDTGDLKADEFKDMVVQLMVLAGEFNIGDFIPALDWLDMQGITKKMKKLHAQFDSFLNAILEEHKSRHGRTSGHGDLLSTLIALKDDADGEGGKLSDIEIKALLLNLFVAGTDTSSSTVEWAIAELIRHPRMLKQAQEEMDNVVGRDRLVSESDLSQLPFLQAIVKETFRLHPSTPLSLPRISSENCEVDGYHIPKGSTLLVNVWAIARDPKMWADPLEFRPTRFLPGGEKPNVDVKGNDFEVIPFGAGRRICVGISLGLRMVQLLVATLVQTFDWELANGLKPEKLNMNEAYGLTLQREEPLVVHPKPRLAPHVYESG test_WT_idx006926 test +cinnamoyl-coa CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](N=C(O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C MAGSTEFVVRSLERVMVAPSQPSPKAFLQLSTLDNLPGVRENIFNTLLVYNASDRVSVDPAKVIRQALSKVLVYYSPFAGRLRKKENGDLEVECTGEGALFVEAMADTDLSVLGDLDDYSPSLEQLLFCLPPDTDIEDIHPLVVQVTRFTCGGFVVGVSFCHGICDGLGAGQFLIAMGEMARGEIKPSSEPIWKRELLKPEDPLYRFQYYHFQLICPPSTFGKIVQGSLVITSETINCIKQCLREESKEFCSAFEVVSALAWIARTRALQIPHSENVKLIFAMDMRKLFNPPLSKGYYGNVVGTVCAMDNVKDLLSGSLLRVVRIIKKAKVSLNEHFTSTIVTPRSGSDESINYENIVGFGDRRRLGFDEVDFGWGHADNVSLVQHGLKDVSVVQSYFLFIRPPKNNPDGIKILSFMPPSIVKSFKFEMETMTNKYVTKP test_MD_idx005016 test +nadph C=C(OP(=O)(O)O)C(=O)O MSLSESLAKYGITGATNIVHNPSHEELFAAETQASLEGFEKGTVTEMGAVNVMTGVYTGRSPKDKFIVKNEASKEIWWTSDEFKNDNKPVTEEAWAQLKALAGKELSNKPLYVVDLFCGANENTRLKIRFVMEVAWQAHFVTNMFIRPTEEELKGFEPDFVVLNASKAKVENFKELGLNSETAVVFNLAEKMQIILNTWYGGEMKKGMFSMMNFYLPLQGIAAMHCSANTDLEGKNTAIFFGLSGTGKTTLSTDPKRLLIGDDEHGWDDDGVFNFEGGCYAKVINLSKENEPDIWGAIKRNALLENVTVDANGKVDFADKSVTENTRVSYPIFHIKNIVKPVSKAPAAKRVIFLSADAFGVLPPVSILSKEQTKYYFLSGFTAKLAGTERGITEPTPTFSSCFGAAFLTLPPTKYAEVLVKRMEASGAKAYLVNTGWNGTGKRISIKDTRGIIDAILDGSIDTANTATIPYFNFTVPTELKGVDTKILDPRNTYADASEWEVKAKDLAERFQKNFKKFESLGGDLVKAGPQL test_WT_idx012729 test +nadp+ O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO MTRKMPTLVRPTHNGERYEITNPTAMPKAAGFLWNQKMMIQITCRGFATAQFMQPEPAKYAYAPNIEAKTFMQPEPNYYAHHPGRFVYIKDEETGRLFSAPYEPVRAPHDRFVFSAGKTDVFWVIESMGIRVEMTMGLPTHHVAELWTIKVKNLSSRPRKLSVTPYFPIGYMSWMNQSAEWNHNLNGIVASCVTPYQKAADYFKNKYLKDKTYFLCDVPPDSWEASQQAFEGEGGLHNPSALQERNLSGSDARYETPTAAVQYKIALGTGEQQEYRFLFGPAHDEAEIGAMRSKYLSKEGFEQTAADYAAYMARGRGCLHVETPDKDLDNFINNWLPRQVYYHGDVNRLTTDPQTRNYLQDNMGMNYIKPEVSRRAFLTAIAQQEATGAMPDGILLVEGAELKYINQVPHTDHCVWLPVTLEAYLNETGDYSLLKEKVPSANGDKLTVFERFCRAMDWLLKSRDHRGLSYIAQGDWCDPMNMVGYKGKGVSGWLTLATAFSLNIWAKVCDHEGETDLAKRFREGADACNAAANEHLWDGEWFARGITDDNVVFGIKEDKEGRIWLNPQSWSILSGAASPEQIDKMLPQIDSHLNTPYGIQMFGPPYTKMREDVGRVTQKAIGSAENAAVYNHAGIFFIHSLYELGAQQDRAFTLLRQMLPGPTDTDYIQRGQLPIYIPNYYRGAWKECPRTAGRSSQLFNTGTVSWVYRCIIEGLCGLRGDGEGLLIRPQLPSSWNSMKVTREFRGATFNVDIRRGNVKEVTVRNGDKVLPAPHVKDIEPGQTYNLTVTIP test_WT_idx002293 test +pyruvate CCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1 MPLDPRIKELLESGFIVPIGKASVDEVRKIFRQLASAAPKVEVGKVEDIKIPGSEANINARVYLPKANGPYGVLIYLHGGGFVIGDVESYDPLCRAITNACNCVVVSVDYRLAPEYKFPSAVIDSFDATNWVYNNLDKFDGKMGVAIAGDSAGGNLAAVVALLSKGKLNLKYQILIYPAVGFDSVSRSMIEYSDGFFLTREHIEWFGSQYLRSPADLLDFRFSPILVQDLSGLPPALIITAEYDPLRDQGEAYANRLLQAGVPVTSVRFNNVIHGFLSFFPLIEQGRDAIGLIGSVLRRAFYDKS test_WT_idx010308 test +5,10-methylenetetrahydrofolate C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MNEKNIKHSQNFITSKHNIDKIMTNIRLNEHDNIFEIGSGKGHFTLELVQRCNFVTAIEIDHKLCKTTENKLVDHDNFQVLNKDILQFKFPKNQSYKIFGNIPYNISTDIIRKIVFDSIADEIYLIVEYGFAKRLLNTKRSLALFLMAEVDISILSMVPREYAHPKPKVNSSLIRLNRKKSRISHKDKQKYNYFVMKWVNKEYKKIFTKNQFNNSLKHAGIDDLNNISFEQFLSLFNSYKLFNK test_MD_idx004860 test +h2o2 CC(=O)C(=O)[O-] MTKIITSPSKFIQGPDELSRLSAYTERLGKKAFIIADDFVTGLVGKTVEESYAGKETGYQMALFGGECSKPEIERLCEMSKSEEADVVVGIGGGKTLDTAKAVGYYNNIPVIVAPTIASTDAPTSALSVIYKENGEFEEYLMLPLNPTFVIMDTKVIASAPARLLVSGMGDALATYFEARATKRANKTTMAGGRVTEAAIALAKLCYDTQILEGLKAKLAAEKHLVTEAVEKIIEANTYLSGIGSESGGLAAAHAIHNGLTVLEETHHMYHGEKVAFGTLAQLILEDAPKAEIEEVVSFCLSVGLPVTLGDLGVKELNEEKLRKVAELSCAEGETIYNMPFEVTPDLVYAAIVTADSVGRYYKEKWA test_MD_idx003125 test +5-methyl-dctp COC1=C(OC)C(=O)C(CC=C(C)C)=C(C)C1=O MVPLVAVVSGPRAQLFACLLRLGTQQVGPLQLHTGASHAARNHYEVLVLGGGSGGITMAARMKRKVGAENVAIVEPSERHFYQPIWTLVGAGAKQLSSSGRPTASVIPSGVEWIKARVTELNPDKNCIHTDDDEKISYRYLIIALGIQLDYEKIKGLPEGFAHPKIGSNYSVKTVEKTWKALQDFKEGNAIFTFPNTPVKCAGAPQKIMYLSEAYFRKTGKRSKANIIFNTSLGAIFGVKKYADALQEIIQERNLTVNYKKNLIEVRADKQEAVFENLDKPGETQVISYEMLHVTPPMSPPDVLKTSPVADAAGWVDVDKETLQHRRYPNVFGIGDCTNLPTSKTAAAVAAQSGILDRTISVIMKNQTPTKKYDGYTSCPLVTGYNRVILAEFDYKAEPLETFPFDQSKERLSMYLMKADLMPFLYWNMMLRGYWGGPAFLRKLFHLGMS test_WT_idx007988 test +chavicol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSKIVVVGANHAGTACIKTMLTNYGDANEIVVFDQNSNISFLGCGMALWIGEQIAGPEGLFYSDKEELESLGAKVYMESPVQSIDYDAKTVTALVDGKNHVETYDKLIFATGSQPILPPIKGAEIKEGSLEFEATLENLQFVKLYQNSADVIAKLENKDIKRVAVVGAGYIGVELAEAFQRKGDEVVLIDVVDTCLAGYYDRDLTDLMAKNMEEHGIQLAFGETVKEVAGNGKVEKIITDKNEYDVDMVILAVGFRPNTTLGNGKIDLFRNGAFLVNKRQETSIPGVYAIGDCATIYDNATRDTNYIALASNAVRTGIVAAHNACGTDLEGIGVQGSNGISIYGLHMVSTGLTLEKAKRLGFDAAVTEYTDNQKPEFIEHGNFPVTIKIVYDKDSRRILGAQMAAREDMSMGIHMFSLAIQEGVTIEKLALTDIFFLPHFNKPYNYITMAALGAKD test_MD_idx004748 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MNNYGIPQNAIITIAGTVGVGKSTLTQALADKLNFKTSFENVEHNPYLDKFYSDFERWSFHLQIYFLAERFKEQKRMFEYGGGFVQDRSIYEDVDIFAKMHEEEGTMSKEDFKTYSDLFNAMVMTPYFPKPDVMIYLECNYDEVIDRIIERGREMEINTDPEYWKKLFKRYDDWINSFNACPVVRININEYDIHKDPESLNPMINKIARIIQTYRQVDTR test_WT_idx002690 test +atp N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MDLKHHYLELNDGHFIPILGFGTYAPEEVPKSMAREATKLAIEAGFRHIDSAYLYQNEKEIGLAIQSKIADGTVKREDIFYTSKLWCTFHLPEMVQPTLERCLKEVQLDYVDLYLIHFPIPLKPGEETIPRDEHGNLLYDTVDICDTWEAMEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYLNQSKMLNFCKSNNIALVAYFALGAQRDTWMDQSAPVLLEDPVLCALAKKYKRSPAQIALRYQLQRGVVVLAKSFNEKRIKENIQVFDFQLTSEDMKTIDGLNRNLRYNAGSYFDGHPNHPFSDEY test_WT_idx005614 test +beta-d-glucose 1-phosphate N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MDERKYNMAEEVKVFSTWSSPFALRVIWALKLKGVEFDTIHEDLSSKSPLLLQYNPIHKMVPVLVHNGKVICESLVILEYIDETWKQSPLLPEDPHQKANARFWAKFGDDKVSSIWSDVLMKEGKEQEEGVSASMENLKYLEEEIRGKKFFGGETIGLADIALGWLAYHLVIFEETLGLKLIDQEKFPSLAAWEQEFANAPIIRENWPDRDKLANLFGVLREANLGKGTPK test_WT_idx009149 test +3-acetylpyridine-adenine dinucleotide C[C@](O)(CO)[C@H](O)COP(=O)(O)O MATTHLDVCAVVPAAGFGKRMQTECPKQYLSIGNQTILEHSVYALLAHPRVKRVVIAISPGDSRFAQLPLANHPQITVVDGGDERADSVLAGLKAAGDAQWVLVHDAARPCLHQDDLARLLALSETSRTGGILAAPVRDTMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGAAITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT test_MD_idx001624 test +d-galactose O=C1C(=O)c2ccccc2-c2ccccc21 MEGGLGRAVCLLTGASRGFGRTLAPLLASLLSPGSVLVLSARNDEALRQLEAELGAERSGLRVVRVPADLGAEAGLQQLLGALRELPRPKGLQRLLLINNAGSLGDVSKGFVDLSDSTQVNNYWALNLTSMLCLTSSVLKAFPDSPGLNRTVVNISSLCALQPFKGWALYCAGKAARDMLFQVLALEEPNVRVLNYAPGPLDTDGQQLARETSVDPDMRKGLQELKAKGKLVDCKVSAQKLLSLLEKDEFKSGAHVDFYDK test_MD_idx002577 test +l-cysteinylglycine O=[N+]([O-])c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 METKENPWWKKAVVYQIYPKSFKDTTGNGVGDIRGIIEKLDYIKELACDVIWLTPIYQSPQNDNGYDISDYYSIHEEYGTMADFEELLEEAHKRGIKVIMDLVVNHTSTEHRWFKEAASGKENLYRDFYIWKDMKPNGAPPTNWESKFGGSAWEFHAESGQYYLHLYDVTQADLNWENEAVRKKVYEMMHFWFEKGIDGFRLDVINVISKDQRFPDDDEGDGRRFYTDGPRVHEFLNEMNREVFSKYDSMTVGEMSSTTIADCIRYTNPESRELDMVFNFAHLKADYPNGEKWALADFDFLKLKKILSEWQTEMNKGGGWNALFWCNHDQPRIVSRYGDDGKYRKKSAKMLATAIHMLQGTPYIYQGEELGMTNPKFDDISLYRDVESLNMYRILKEAGKPEAEIIEILKAKSRDNSRTPVQWNGEENAGFTAGTPWIPVPDNYKEINAEEALNDPDSIFYHYKKLNELRKEFDIITTGDYQLILEDDQELYAYLRNGADEKLLVINNFYGKETEFQLPDDIDIEGYDAKVLISNDTDLPESFKRFTVKPYQSIVYHLAKPC test_MD_idx007086 test +4-nitroacetanilide CC(O)=N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O MSETPRLLFVHAHPDDESLSNGATIAHYTSRGAQVHVVTCTLGEEGAVIGDRWAQLTADHADQLGGYRIGELTAALRALGVSAPIYLGGAGRWRDSGMAGTDQRSQRRFVDADPRQTVGALVAIIRELRPHVVVTYDPNGGYGHPDHVHTHTVTTAAVAAAGVGSGTADHPGDPWTVPKFYWTVLGLSALISGARALVPDDLRPEWVLPRADEIAFGYSDDGIDAVVEADEQARAAKVAALAAHATQVVVGPTGRAAALSNNLALPILADEHYVLAGGSAGARDERGWETDLLAGLGFTASGT test_MD_idx007254 test +l-malate N[C@@H](CCS)C(=O)O MSQNNPLRALLDKQDILLLDGAMATELEARGCNLADSLWSAKVLVENPELIREVHLDYYRAGAQCAITASYQATPAGFAARGLDEAQSKALIGKSVELARKAREAYLAENPQAGTLLVAGSVGPYGAYLADGSEYRGDYHCSVEAFQAFHRPRVEALLDAGADLLACETLPNFSEIEALAELLTAYPRARAWFSFTLRDSEHLSDGTPLRDVVALLAGYPQVVALGINCIALENTTAALQHLHGLTVLPLVVYPNSGEHYDAVSKTWHHHGEHCAQLADYLPQWQAAGARLIGGCCRTTPADIAALKARS test_WT_idx002025 test +2,3-dihydroxybenzaldehyde N#Cc1ccccc1 MLGKIMLNYTKNIRAAAAQISPVLFSQQGTMEKVLDAIANAAKKGVELIVFPETFVPYYPYFSFVEPPVLMGKSHLKLYQEAVTVPGKVTQAIAQAAKTHGMVVVLGVNEREEGSLYNTQLIFDADGALVLKRRKITPTYHERMVWGQGDGAGLRTVDTTVGRLGALACWEHYNPLARYALMAQHEQIHCGQFPGSMVGQIFADQMEVTMRHHALESGCFVINATGWLTAEQKLQITTDEKMHQALSGGCYTAIISPEGKHLCEPIAEGEGLAIADLDFSLIAKRKRMMDSVGHYARPDLLQLTLNNQPWSALEANPVTPNAIPAVSDPELTETIEALPNNPIFSH test_WT_idx012270 test +5alpha-androstane-3alpha,17beta-diol CC1=C2N=C(C=C3N=C(C(C)=C4N[C@@](C)([C@@H]5N=C1[C@](C)(CCC(O)=NC[C@@H](C)OP(=O)(O)O[C@H]1[C@@H](O)[C@@H]([n+]6c[nH]c7cc(C)c(C)cc76)O[C@@H]1CO)[C@H]5CC(=N)O)[C@@](C)(CC(=N)O)[C@@H]4CCC(=N)[O-])[C@@](C)(CC(=N)O)[C@@H]3CCC(=N)[O-])C(C)(C)[C@@H]2CCC(=N)[O-].[Co] MKIYTKNGDKGQTRIIGKQILYKNDPRVAAYGEVDELNSWVGYTKSLINSHTQVLSNELEEIQQLLFDCGHDLATPADDERHSFKFKQEQPTVWLEEKIDNYTQVVPAVKKFILPGGTQLASALHVARTITRRAERQIVQLMREEQINQDVLIFINRLSDYFFAAARYANYLEQQPDMLYRNSKDVFR test_WT_idx002345 test +methylglyoxal CCOc1ccc2ccc(=O)oc2c1 MGDSHVDTSSTVSEAVAEEVSLFSMTDMILFSLIVGLLTYWFLFRKKKEEVPEFTKIQTLTSSVRESSFVEKMKKTGRNIIVFYGSQTGTAEEFANRLSKDAHRYGMRGMSADPEEYDLADLSSLPEIDNALVVFCMATYGEGDPTDNAQDFYDWLQETDVDLSGVKFAVFGLGNKTYEHFNAMGKYVDKRLEQLGAQRIFELGLGDDDGNLEEDFITWREQFWPAVCEHFGVEATGEESSIRQYELVVHTDIDAAKVYMGEMGRLKSYENQKPPFDAKNPFLAAVTTNRKLNQGTERHLMHLELDISDSKIRYESGDHVAVYPANDSALVNQLGKILGADLDVVMSLNNLDEESNKKHPFPCPTSYRTALTYYLDITNPPRTNVLYELAQYASEPSEQELLRKMASSSGEGKELYLSWVVEARRHILAILQDCPSLRPPIDHLCELLPRLQARYYSIASSSKVHPNSVHICAVVVEYETKAGRINKGVATNWLRAKEPAGENGGRALVPMFVRKSQFRLPFKATTPVIMVGPGTGVAPFIGFIQERAWLRQQGKEVGETLLYYGCRRSDEDYLYREELAQFHRDGALTQLNVAFSREQSHKVYVQHLLKQDREHLWKLIEGGAHIYVCGDARNMARDVQNTFYDIVAELGAMEHAQAVDYIKKLMTKGRYSLDVWS test_WT_idx001384 test +syringaldazine N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MKKVERFEVPRTIIFGPGALEKTPEVIPPSGRVLIITGKASARKYAERVAELLKQNCEIISYDQVELEKPGFDLVIGIGGGRPLDMAKVYSYIHKKPFVAIPTSASHDGIASPYVSFSLTQRFSKYGKISSSPVAIIADTSIILSAPSRLLKAGIGDLLGKIIAVRDWQLAHRLKGEEYSEYAAHLSLTSYKIAVGNAQKIKNFIREEDVRVLVKALIGCGVAMGIAGSSRPCSGSEHLFAHAIEVRVEKEDEVVHGELVALGTIIMAYLHGINWRRIKRIADIIGLPTSLRQANIDVDLALEALTTAHTLRPDRYTILGDGLSREAAKRALEDVELI test_MD_idx002776 test +nadph C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 MDPKYQRVELNDGHFMPVLGFGTYAPPEVPRNRAVEVTKLAIEAGFRHIDSAYLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCTFFQPQMVQPALESSLKKLQLDYVDLYLLHFPMALKPGETPLPKDENGKVIFDTVDLSATWEVMEKCKDAGLAKSIGVSNFNCRQLEMILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSKDIVLVAHSALGTQRHKLWVDPNSPVLLEDPVLCALAKKHKQTPALIALRYQLQRGVVVLAKSYNEQRIRENIQVFEFQLTSEDMKVLDGLNRNYRYVVMDFLMDHPDYPFSDEY test_WT_idx000859 test +acetoin O=C([O-])C(=O)CO MKNNGGARVVVIGAGFVGASYVFALMNQGIADEIVLIDANESKAIGDAMDFNHGKVFAPKPVDIWHGDYDDCRDADLVVICAGANQKPGETRLDLVDKNIAIFRSIVESVMASGFQGLFLVATNPVDILTYATWKFSGLPHERVIGSGTILDTARFRFLLGEYFSVAPQNVHAYIIGEHGDTELPVWSQAYIGVMPIRKLVESKGEEAQKDLERIFVNVRDAAYQIIEKKGATYYGIAMGLARVTRAILHNENAILTVSAYLDGLYGERDVYIGVPAVINRNGIREVIEIELNDDEKNRFHHSAATLKSVLARAFTR test_WT_idx000603 test +adp CC(=O)C(C)C(=O)[O-] MAELFYDADADLSIIQGRKVAVIGYGSQGHAHALSLRDSGVDVRVGLHEGSKSKAKAEEQGLRVVPVAEAAAEADVIMILVPDPIQAEVYEKDIKDNLKDGDALFFGHGLNIRYGFIKPPAGVDVCMVAPKGPGHLVRRQYEEGRGVPCIAAVEQDATGNAFALALSYAKGIGGTRAGVIKTTFTEETETDLFGEQAVLCGGTAALVKAGFETLTEAGYQPEIAYFECLHELKLIVDLMYEGGLEKMRWSISETAEWGDYVTGPRIITDATKAEMKKVLAEIQDGTFAKNWMDEYHGGLKKYNEYKKQDSEHLLETTGKELRKLMSWVDEEA test_WT_idx005978 test +2-hydroxymuconate CC(=O)[O-] MSKDTSVLLEEKRVFIPHYTVVEEAHIKNWEAELEKGKDHENYWAEKAERFEWFRKWDRVLDESNRPFYRWFVNGKINMTYNAVDRWLDTDKRNQVAILYVNERGDERKLTYYELYREVNRTANALKSLGIKKGDAVALYLPMCPELVISMLACAKIGAVHSVTYSGLSVGALVERLNDARAKIIITADGTYRRGGVIKLKPIVDEAILQCPTIETTVVVKHTDIDIEMSDISGREMLFDKLIEGEGDRCDAEEMDAEDPLFILYTSGSTGKPKGVLHTTGGYMVGVASTLEMTFDIHNGDLWWCTADIGWITGHSYVVYGPLLLGTTTLLYEGAPDYPDPGVWWSIVEKYGVTKFYTAPTAIRHLMRFGDKHPKRYNLESLKILGTVGGPINPEAWMWYYRNIGREKCPIIDTWWQIETGMHLIAPLPVTPLKPGSVTKPLPGIEADVVDENGDPVPLGKGGFLVIRKPWPAMFRTLFNDEQRYIDVYWKQIPGGVYTAADMARKDEDGYFWIQGRSDDVLNIAGHRIGTAEVESVFVAHPAVAEAAVIGKADPIKGEVIKAFLILKKGHKLNAALIEELKRHLRHELGPVAVVGEMVQVDSLPKTRSGKIMRRILRAKEEGEDLGDTSTLEE test_MD_idx009101 test +h2o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test_WT_idx003204 test +4-aminobutanal N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MADWVTGKVTKVQNWTDALFSLTVHAPVLPFTAGQFTKLGLEIDGERVQRAYSYVNSPDNPDLEFYLVTVPDGKLSPRLAALKPGDEVQVVSEAAGFFVLDEVPHCETLWMLATGTAIGPYLSILQLGKDLDRFKNLVLVHAARYAADLSYLPLMQELEKRYEGKLRIQTVVSRETAAGSLTGAIPALIESGELESTIGLPMNKETSHVMLCGNPQMVRDTQQLLKETRQMTKHLRRRPGHMTAEHYW test_MD_idx003929 test +atp N[C@@H](Cc1ccccc1)C(=O)O MERKTVLVIADLGGCPPHMFYKSAAEKYNLVSFIPRPFAITASHAALIEKYSVAVIKDKDYFKSLADFEHPDSIYWAHEDHNKPEEEVVEQIVKVAEMFGADAITTNNELFIAPMAKACERLGLRGAGVQAAENARDKNKMRDAFNKAGVKSIKNKRVTTLEDFRAALEEIGTPLILKPTYLAASIGVTLITDTETAEDEFNRVNDYLKSINVPKAVTFEAPFIAEEFLQGEYGDWYQTEGYSDYISIEGIMADGEYFPIAIHDKTPQIGFTETSHITPSILDEEAKKKIVEAAKKANEGLGLQNCATHTEIKLMKNREPGLIESAARFAGWNMIPNIKKVFGLDMAQLLLDVLCFGKDADLPDGLLDQEPYYVADCHLYPQHFKQNGQIPETAEDLVIEAIDIPDGLLKGDTEIVSFSAAAPGTSVDLTLFEAFNSIAAFELKGSNSQDVAESIRQIQQHAKLTAKYVLPV test_MD_idx009278 test +d-glyceraldehyde 3-phosphate O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@@H]([C@H](O)CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MTHPDISVDVLVIGAGPTGLGAAKRLNQIDGPSWMIVDSNETPGGLASTDVTPEGFLYDVGGHVIFSHYKYFDDCLDEALPKEDDWYTHQRISYVRCQGQWVPYPFQNNISMLPKEEQVKCIDGMIDAALEARVANTKPKTFDEWIVRMMGTGIADLFMRPYNFKVWAVPTTKMQCAWLGERVAAPNLKAVTTNVILGKTAGNWGPNATFRFPARGGTGGIWIAVANTLPKEKTRFGEKGKVTKVNANNKTVTLQDGTTIGYKKLVSTMAVDFLAEAMNDQELVGLTKQLFYSSTHVIGVGVRGSRPERIGDKCALYFPEDNCPFYRATIFSNYSPYNQPEASKKLPTMQLADGSRPQSTEAKEGPYWSIMLEVSESSMKPVNQETILADCIQGLVNTEMLKPTDEIVSTYHRRFDHGYPTPTLEREGALTQILPKLQDKDIWSRGRFGSWRYEVGNQDHSFMLGVEAVDNIVNGAVELTLNYPDFVNGRQNTERRLVDGAQVFAKSKAQ test_MD_idx008962 test +ampicillin C[C@H](O)[C@@H](N)C(=O)O MRDCGRAVVVGCGVIGLSAALVLRERGFGVRVVAREPPERTTSAVAAAVWYPYRAYPEDRVLRWGARTYEVFRGLAADPRSGVRLREGVELLRRTSTGEPWWRGAVSGFRRCRREELPPGCRGGYRFVAPVAEMPAYLAYLLGRFREAGGELELREVSSLEEVAGGADVAVNCSGAGARKLVGDPAVFPIRGQVLRVANPGLERFMLDEENPEGLTYIVPRTEDCVLGGTAEEGSWSTRPDPVTAYSILHRCTALEPRLQGAPVLEHRAGLRPGRPEVRLERTTLPDGTPCIHNYGHGGSGVTLSWGCAEEAAELAAAALDRNP test_WT_idx007661 test +pentanaldehyde O=C(O)C1=C(/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MKKRIQFFMVSMMLAPMFNAQVKDFVIEPPIKNNLHIYKTFGVFGGKEYSANSVYLVTKKGVVLFDVPWEKAQYQSLMDTIKKRHNLPVIAVFATHSHDDRAGDLSFFNNKGIKTYATSKTNEFLKKDGKATSTEIIKTGKPYRIGGEEFTVDFLGEGHTADNVVVWFPKYNVLDGGCLVKSNSATDLGYIKEANVEQWPITIDKLKAKYSKATLIIPGHDDWKGGGHVEHTLELLNKK test_WT_idx012112 test +succinyl-coa Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MVSLEKNDHLMLARQLPLKSVALILAGGRGTRLKDLTNKRAKPAVHFGGKFRIIDFALSNCINSGIRRMGVITQYQSHTLVQHIQRGWSFFNEEMNEFVDLLPAQQRMKGENWYRGTADAVTQNLDIIRRYKAEYVVILAGDHIYKQDYSRMLIDHVEKGARCTVACMPVPIEEASAFGVMAVDENDKIIEFVEKPANPPSMPNDPSKSLASMGIYVFDADYLYELLEEDDRDENSSHEFGKDLIPKITEAGLAYAHPFPLSCVQSDPDAEPYWRDVGTLEAYWKANLDLASVVPELDMYDRNWPIRTYNESLPPAKFVQDRSGSHGMTLNSLVSGGCVISGSVVVQSVLFSRVRVNSFCNIDSAVLLPEVWVGRSCRLRRCVIDRACVIPEGMVIGENAEEDARRFYRSEEGIVLVTREMLRKLGHKQER test_MD_idx006463 test +3-mercaptopropanoate O=c1nc(O)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O MPRKIILDCDPGIDDAVAILLAYGNPEIELLAITTVVGNQTLEKVTRNAQLVADVAGIVGVPIAAGCCKPLVRKVRTAPQIHGETGLGTVSYPSEFKTKLDKRHAVHLIIELIMSHEPKSITLVPTGGLTNIAMAARLEPRIVERVKEVVLMGGSCCIGNASPVAEFNIFVDPEAAHIVFNESWDVTMVGLDLTSQALATPEVLQRVKEVRTKPADFILKILEFYTKVYETQRNTYAKVHDPCAVAYVIDPTVMTTNRVPVNIELNGELTAGMTVTDFRYPRPEQCHTQVASKLDFSKYWDLVIDALQRIGDP test_WT_idx011433 test +atp O=C([O-])C[C@H](O)C(=O)[O-] MNLHEYQSKQLFADYGLPVSTGFACDTPEEVAAKAKEIGGDKWVVKAQVHAGGRGKAGGVKLVDTPEDAAAFAKKWLGKQLVTFQTDEHGQPVSKILVETCTDIAKELYLSAVLDRASRRVVFMASTEGGVDIETVAEETPEKILKAEIDPLVGAQPYQAREIAFKLGLEGKQVNQFAKIFVGLAKLFVDKDLALIEVNPLVITDTGDLHCLDAKINVDGSALYRHPDIKALDDPSQEDERERRAAEWDLNYVALEGNIGCMVNGAGLAMGTMDLVKLKGGAPANFLDVGGGATKERVTEAFKIILSDDQVKGVLVNIFGGIVRCDLIAEGIIGAVEEVGVTVPVVVRLEGNNAELGSQKLAESGMNIIAAQSFDDAAEQVVKAVGGAA test_WT_idx014028 test +o-acetyl-l-serine OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O MANKTKKPIYPFEDWVIRETQFSIDTNYRNETIFTLANGYIGMRGTFEERYSGPKNTSFNGTYINGFYEIHDIVYPEGGYGFAKIGQTMLNVADSKIIKLYVDGEEFDLLQGKILFYERVLDMKKGFVERKVKWESPTGKILEVKIKRIVSLNRQHLAAISFTMQPVNFTGKIRFVSAIDGNVSNINDSEDVRVGSNLKGKVLKTIDKSVEGLKGWIVQKTQKSNFSYACAIDNVLVADSKYEVSNSLEEDGVKVIVDLEAEKGTSYTLNKFISYYTSKDFDENKLVALALEEIEKAKNDGFETIEKEQEEFLNSFWKDADVIIEGDKALQQGIRFNEFHLLQSVGRDGKTNIAAKGLTGGGYEGHYFWDSDIYIMPFFLYTKPEIAKALVMYRYNLLDAARSRAKELGHKGALYPWRTIDGPECSAYFPAGTAQYHINADIVYALKFYVEATNDVDFLYDYGCEILFETARFWEDLGAYIPLKGNKFCINCVTGPDEYTALVDNNAYTNYMAKMNLEYAYDIANKMKKEVPQKYQKVASKLNLKDEEIVAWKKAADNMYLPYSKELDIIPQDDSFLYKERITVDEIPEDQFPLLLHWHYLNIYRYQICKQPDVLLLMFLQREKFTKDELKKNYDYYEPITTHDSSLSPAIFSILANEIGYTDKAYKYFMMTARMDLDDYNDNVKDGIHAASMAGTWSAVVNGFGGMRVYTNELHFEPRLPKEWNLLSFNVRYKGRKINVKLTKENVVFALLEGEPIEIYYFDKKILLEKGEIK test_MD_idx005393 test +nadph N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MDRIIQSPGKYIQGADVINRLGEYLKPLAERWLVVGDKFVLGFAQSTVEKSFKDAGLVVEIAPFGGECSQNEIDRLRGIAETAQCGAILGIGGGKTLDTAKALAHFMGVPVAIAPTIASTDAPCSALSVIYTDEGEFDRYLLLPNNPNMVIVDTKIVAGAPARLLAAGIGDALATWFEARACSRSGATTMAGGKCTQAALALAELCYNTLLEEGEKAMLAAEQHVVTPALERVIEANTYLSGVGFESGGLAAAHAVHNGLTAIPDAHHYYHGEKVAFGTLTQLVLENAPVEEIETVAALSHAVGLPITLAQLDIKEDVPAKMRIVAEAACAEGETIHNMPGGATPDQVYAALLVADQYGQRFLQEWE test_WT_idx000879 test +farnesol O=P(O)(O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O MTNPSNSNLQALREELCTPGLDQGHLFEGWPETVDECNERQIALLTDLYMFSNMYPGGVAQYIRNGHELLARESEEVDFAALEMPPLIFEAPSLHRRTAERTALENAGTAMLCKTVFVLVAGGLGERLGYSSIKVSLPVETATNTTYLAYYLRWAQRVGGKEVPFVIMTSDDTHDRTLQLLRELQLEVPNLHVLKQGQVFCFADSAAHLALDETGKLLRKPHGHGDVHSLIYNATVKRDVVPDSGDGTATAQPLVNDWLAAGYESIVFIQDTNAGATITIPISLALSAEHSLDMNFTCIPRVPKEPIGLLCRTKKNSGDPWLVANVEYNVFAEVSRALNKDGGDEVSDPTGFSPFPGSVNTLVFKLSSYVDRLRESHGIVPEFINPKYSDETRRSFKKPARIESLMQDIALLFSEDDYRVGGTVFERFSYQPVKNSLEEAAGLVAQGNGAYCAATGEAAFYELQRRRLKAIGLPLFYSSQPEVTVAKDAFGVRLFPIIVLDTMCASSGSLDDLARVFPTPEKVHIDQHSTLIVEGRVIIESLELYGALTIRGPTDSMALPHVVRNAVVRNAGWSVHAILSLCAGRDSRLSEVDRIRGFVLKKTAMAVMDCNTKGESEAGAPSGAADPAKL test_WT_idx010138 test +3-phospho-d-glycerate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MAALRQPQVAELLAEARRAFREEFGAEPELAVSAPGRVNLIGEHTDYNQGLVLPMALELVTVLVGSPRKDGLVSLLTTSEGADEPQRLQFPLPTAQRSLEPGTPRWANYVKGVIQYYPAAPLPGFSAVVVSSVPLGGGLSSSASLEVATYTFLQQLCPDSGTIAARAQVCQQAEHSFAGVPCGIMDQFISLMGQKGHALLIDCRSLETSLVPLSDPKLAVLITNSNVRHSLASSEYPVRRRQCEEVARALGKESLREVQLEELEAARDLVSKEGFRRARHVVGEIRRTAQAAAALRRGDYRAFGRLMVESHRSLRDDYEVSCPELDQLVEAALAVPGVYGSRMTGGGFGGCTVTLLEASAAPHAMRHIQEHYGGTATFYLSQAADGAKVLCL test_MD_idx006129 test +imidazole C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MNEKNIKHSQNFITSKHNIDKIMTNIRLNEHDNIFEIGSGKGHFTLELVQRCNFVTAIEIDHKLCKTTENKLVDHDNFQVLNKDILQFKFPKNQSYKIFGNIPYNISTDIIRKIVFDSIADEIYLIVEYGFAKRLLNTKRSLALFLMAEVDISILSMVPREYFHPKPKVNSSLIRLNRKKSRISHKDKQKYNYFVMKWVAKEYKKIFTKNQFNNSLKHAGIDDLNNISFEQFLSLFNSYKLFNK test_MD_idx004868 test +chlorate O=C(O)C(=O)CC1(C(=O)O)C=CC(O)C=C1 MGNKKLMKMATRSSMSLPMCKSNLNTNFAIFNSDVTGYRRTFDSGRRCPQLHKFFTINCKLKHRHARGALGSGDHNTQNYNAQAFGLQRISQNENGDLEFTVRDSNTLPKPLSLSDQSLPVSQGSQLRVAYQGVPGAYSEAAAAKAYPNCEAVPCEQFETAFEAVELWLVDRAVLPIENSLGGSIHRNYDLLLRHRLHIVGEVQFAVHHCLLGVRGVKREELHRVLSHPQALAQCEHTLSKLGVIREAVDDTAGAAQFVALNKLRDTGAVASARAAEIYDLDILAKDIQDDCDNVTRFLMLAREPIIPRVDRPFKTSIVFTLEEGPGVLFKALAVFAMRDINLTKIESRPQRKRPLRVTDDSSNGSAKYFDYLFYVDFEASMADAQAQNALGHLQEFATFIRVLGSYPMDVSPSD test_WT_idx013016 test +guaiacol O=[N+]([O-])c1ccc(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)cc1 MRASVLLFRSLLCLSALLGGSKLASADNPIIQTIYTADPAPVVHDGRLYCFTDHDLPNSTFFNMTDWRLFSTTDMVNWLDHGTVMSLKTFSWASGASAWAGQVISRNGKFYYYAPMTHGATGAMAIGVGISNTITGPYVDALGHPFLENNEFDPTVFIDDDGQAYLYWGNPDLWYVRLNEDMISYKGTPAKINLTVAGFGAREGNENRTTSFEEGPWVYKRNGIYYIVYAADCCAEDIRYTMGTGPLGPWSYQGVLMPTQGSSFTNHPGVIDYKGHSYFFYHNGALPGGGGFERSVAVEPFTYNPDGTIPQMNMTKKGAPRIDTLDPYQRQEAELIAWEVGVSTEVCSEGGLNVCNINNGDYIKVKGVNFGGGKGAKSVEFRVASAASGGTIEMHIGSTDGTLLGACTIPSTGGWQTWTTVSCPVSGAKGIQDLYFVYTGAGTGDLFNVDWWRFSKGNH test_WT_idx011280 test +5-carboxyamino-1-(5-phospho-d-ribosyl)imidazole CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS MLTEQPNWLMQRAQLTPERIALIYEDQTVTFAELFAASKRMAEQLAAHSVRKGDTAAILLQNRAEMVYAVHACFLLGVKAVLLNTKLSTHERLFQLEDSGSGFLLTDSSFEKKEYEHIVQTIDVDELMKEAAEEIEIEAYMQMDATATLMYTSGTTGKPKGVQQTFGNHYFSAVSSALNLGITEQDRWLIALPLFHISGLSALFKSVIYGMTVVLHQRFSVSDVLHSINRHEVTMISAVQTMLASLLEETNRCPESIRCILLGGGPAPLPLLEECREKGFPVFQSYGMTETCSQIVTLSPEFSMEKLGSAGKPLFSCEIKIERDGQVCEPYEHGEIMVKGPNVMKSYFNRESANEASFQNGWLKTGDLGYLDNEGFLYVLDKRSDLIISGGENIYPAEVESVLLSHPAVAEAGVSGAEDKKWGKVPHAYLVLHKPVSAGELTDYCKERLAKYKIPAKFFVLDRLPRNASNKLLRNQLKDARKGELL test_MD_idx009173 test +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MLDAQTIATVKATIPLLVETGPKLTAHFYDRMFTHNPELKEIFNMSNQRNGDQREALFNAIAAYASNIENLPALLPAVEKIAQKHTSFQIKPEQYNIVGEHLLATLDEMFSPGQEVLDAWGKAYGVLANVFINREAEIYNENASKAGGWEGTRDFRIVAKTPRSALITSFELEPVDGGAVAEYRPGQYLGVWLKPEGFPHQEIRQYSLTRKPDGKGYRIAVKREEGGQVSNWLHNHANVGDVVKLVAPAGDFFMAVADDTPVTLISAGVGQTPMLAMLDTLAKAGHTAQVNWFHAAENGDVHAFADEVKELGQSLPRFTAHTWYRQPSEADRAKGQFDSEGLMDLSKLEGAFSDPTMQFYLCGPVGFMQFTAKQLVDLGVKQENIHYECFGPHKVL test_WT_idx001305 test +1,4-benzoquinone O=[N+]([O-])c1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1 MKLLVVLSLVAVACNASIVRQQRRFPDDFLFGTATASYQIEGAWDEDGKGENIWDYMVHNTPEVIRDLSNGDIAADSYHNYKRDVEMMRELGLDAYRFSLSWARILPTGMANEVNPAGIAFYNNYIDEMLKYNITPLITLYHWDLPQKLQELGGFANPLISDWFEDYARVVFENFGDRVKMFITFNEPREICFEGYGSATKAPILNATAMGAYLCAKNLVTAHAKAYYLYDREFRPVQGGQCGITISVNWFGPATPTPEDEMAAELRRQGEWGIYAHPIFSAEGGFPKELSDKIAEKSAQQGYPWSRLPEFTEEEKAFVRGTSDLIGVNHYTAFLVSATERKGPYPVPSLLDDVDTGSWADDSWLKSASAWLTLAPNSIHTALTHLNNLYNKPVFYITENGWSTDESRENSLIDDDRIQYYRASMESLLNCLDDGINLKGYMAWSLMDNFEWMEGYIERFGLYEVDFSDPARTRTPRKAAFVYKHIIKHRVVDYEYEPETMVMTIDEGH test_WT_idx011158 test +2-deoxy-d-ribose CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MDSKQSSELVFTVRRQEPELIAPAKPTPRETKFLSDIDDQEGLRFQIPVINFYRKDSSMGGKDPVEVIKKAIAETLVFYYPFAGRLREGNDRKLMVDCTGEGVMFVEANADVTLEEFGDELQPPFPCLEELLYDVPGSAGVLHCPLLLIQVTRLRCGGFIFALRLNHTMSDAPGLVQFMTAVGEMARGATAPSTLPVWCRELLNARNPPQVTCTHHEYEEVPDTKGTLIPLDDMVHRSFFFGPTEVSALRRFVPPHLHNCSTFEVLTAALWRCRTISIKPDPEEEVRVLCIVNARSRFNPQLPSGYYGNAFAFPVAVTTAEKLCKNPLGYALELVKKTKSDVTEEYMKSVADLMVIKGRPHFTVVRTYLVSDVTRAGFGEVDFGWGKAVYGGPAKGGVGAIPGVASFYIPFRNKKGENGIVVPICLPGFAMEKFVKELDSMLKGDAQLDNKKYAFITPAL test_WT_idx008270 test +d-glucose O=[N+]([O-])c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O MKFPKNFMFGYSWSGFQFEMGLPGSEVESDWWVWVHDKENIASGLVSGDLPENGPAYWHLYKQDHDIAEKLGMDCIRGGIEWARIFPKPTFDVKVDVEKDEEGNIISVDVPESTIKELEKIANMEALEHYRKIYSDWKERGKTFILNLYHWPLPLWIHDPIAVRKLGPDRAPAGWLDEKTVVEFVKFAAFVAYHLDDLVDMWSTMNEPNVVYNQGYINLRSGFPPGYLSFEAAEKAKFNLIQAHIGAYDAIKEYSEKSVGVIYAFAWHDPLAEEYKDEVEEIRKKDYEFVTILHSKGKLDWIGVNYYSRLVYGAKDGHLVPLPGYGFMSERGGFAKSGRPASDFGWEMYPEGLENLLKYLNNAYELPMIITENGMADAADRYRPHYLVSHLKAVYNAMKEGADVRGYLHWSLTDNYEWAQGFRMRFGLVYVDFETKKRYLRPSALVFREIATQKEIPEELAHLADLKFVTRK test_WT_idx011123 test +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) N[C@@H](CC=O)C(=O)O MVKVYAPASSANMSVGFDVLGAAVTPVDGALLGDVVTVEAAETFSLNNLGRFADKLPSEPRENIVYQCWERFCQELGKQIPVAMTLEKNMPIGSGLGSSACSVVAALMAMNEHCGKPLNDTRLLALMGELEGRISGSIHYDNVAPCFLGGMQLMIEENDIISQQVPGFDEWLWVLAYPGIKVSTAEARAILPAQYRRQDCIAHGRHLAGFIHACYSRQPELAAKLMKDVIAEPYRERLLPGFRQARQAVAEIGAVASGISGSGPTLFALCDKPETAQRVADWLGKNYLQNQEGFVHICRLDTAGARVLEN test_WT_idx002660 test +progesterone CN(C)CCn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)Cc3csc(=N)[nH]3)[C@H]2SC1 QPANAKANIQQQLSELEKNSGGRLGVALIDTADNSQILYRGDERFPMCSTSKVMAVSALLKQSETDKNLLAKRMEIKQSDLVNYNPIAEKHLDTGMTLAEFSAATIQYSDNTAMNKILEHLGGPAKVTEFARTIGDKTFRLDRTEPTLNTAIPGDKRDTTSPQAMAISLQNLTLGKALAEPQRAQLVEWMKGNTTGGASIRAGLPTTWVVGDKTGSGDYGTTNDIAVIWPANHAPLVLVTYFTQPQQNAEARKDVLAAAAKIVTAGL test_WT_idx003568 test +2-oxopentanoate O=C1C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]1O MKTVTVRDLVVGEGAPKIIVSLMGKTITDVKSEALAYREADFDILEWRVDHFANVTTAESVLEAAGAIREIITDKPLLFTFRSAKAGGEQALTTGQYIDLNRAAVDSGLVDMIDLELFTGDDEVKATVGYAHQHNVAVIMSNHDFHKTPAAEEIVQRLRKMQELGADIPKIAVMPQTKADVLTLLTATVEMQERYADRPIITMSMSKTGVISRLAGEVFGSAATFGAVKKASAPGQISVADLRTVLTILHQA test_MD_idx008209 test +piperacillin N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSPIIAPPAELVDPKDRVQLRRVFGDFPTGVTVVTVGGSEPRGMTANSFTSVSLSPPLVLICVGKDAVMHQRLTALPTFAVSVLEAGQEKAARHFADHSRPPGVDQFDTVDWVLGEESGAPLIAGAVAHLECAIHRLYEGGDHTIFLGEVITATRWPAREGMLFSGGRFRRFAPDADEGRAA test_WT_idx007763 test +2-oxo-l-gulonate O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MDRPLLIFSGQSNRPLAQAIAEALGLPLGKSTTLRFANDNLFVRYEESLREGDVFIVQSFVPPVQDHLMELLMMVDAAKGASAARVTAVIPYFSYARSDKKDAPRISITARLIADLLQTAGADRVLTMTLHSPQVHGFFKIPVDHLSAEPVIANYFATRVDLENAVVVAPDAGDLKRASALARRLGLPLAFIDKERVSDTEVRVRMLVGEVEGKTALIVDDEISTAGSLVEAVEALMQAGAKEVYAAATHGVYVGPALDRIAKSPVKEVAATDTCPPKEGPKLRTLTVAPLFAEAIWRIHRGESVSSLFT test_WT_idx010025 test +aklavinone O=C([O-])C(=O)[C@@H](O)[C@H](O)[C@@H](O)CO MPAALLIGAITHSMPEWNDLSSILTLKEFPSGTREDFIRNCRDGQYDDVVAIYRSNTSTKFTGPFDAELLSFLPSSLKYIAHNGAGYDNIDVAACTKKGIAVSSTPVAVNNATADVAIFLMIGALRQAYIPVTSLREGKFLGQTGLGHDPQNKVLGILGMGGIGREVARRARAFGMTIQYHNRSRLSPELEDGATYVSFDELLANSDVLSLNLALNASTRHIIGKTEFQKMKDGVIIVNTARGALIDEKALVEALESGKVWSAGLDVYENEPAIEPGLVNNPRVMLLPHIGTMTYETQREMELLVLNNLRSGVETGKMITLVPEQKDVFGK test_WT_idx005202 test +nad+ O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1 MQTRRVVLKSAAAAGTLLGGLAGCASVAGSIGTGDRINTVRGPITISEAGFTLTHEHICGSSAGFLRAWPEFFGSRKALAEKAVRGLRRARAAGVRTIVDVSTFDIGRDVSLLAEVSRAADVHIVAATGLWFDPPLSMRLRSVEELTQFFLREIQYGIEDTGIRAGIIKVATTGKATPFQELVLKAAARASLATGVPVTTHTAASQRDGEQQAAIFESEGLSPSRVCIGHSDDTDDLSYLTALAARGYLIGLDHIPHSAIGLEDNASASALLGIRSWQTRALLIKALIDQGYMKQILVSNDWLFGFSSYVTNIMDVMDRVNPDGMAFIPLRVIPFLREKGVPQETLAGITVTNPARFLSPTLRAS test_WT_idx010926 test +nadh N[C@@H](CC1(C(=O)O)C=CC(O)C=C1)C(=O)[O-] MLLHFSPAKPLISPPNLRRNSPTFLISPPRSLRIRAIDAAQIFDYETQLKSEYRKSSALKIAVLGFGNFGQFLSKTLIRHGHDLITHSRSDYSDAANSIGARFFDNPHDLCEQHPDVVLLCTSILSTESVLRSFPFQRLRRSTLFVDVLSVKEFPKALFIKYLPKEFDILCTHPMFGPESGKHSWSGLPFVYDKVRIGDAASRQERCEKFLRIFENEGCKMVEMSCEKHDYYAAGSQFVTHTMGRVLEKYGVESSPINTKGYETLLDLVENTSSDSFELFYGLFMYNPNALEQLERLDMAFESVKKELFGRLHQQYRKQMFGGEVQSPKKTEQKLLNDGGVVPMNDISSSSSSSSSSS test_WT_idx001645 test +p65 Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MLRSSLLPFSYLYEKIINFRNTLYDKGFLKIKKLPVPVISVGNLSVGGSGKTSFVMYLADLLKDKRVCILSRGYKRKSKGTLIVSEYGNLKVSWEEAGEEPYLMAKLLPHVSVVASEDRYKGGLLALEKLSPEVFILDDGFQHRKLHRDLNILLLKKKDLKDRLLPAGNLREPLKEIRRADALVLTYQEVEPFEFFTGKPTFKMFREFCCLLNSDFEEVPFDILKEREVIAFSGLGDNGQFRKVLKNLGIKVKEFMSFPDHYDYSDFTPEEGEIYLTTPKDLIKLQGYENVFALNFKVKLEREEKLKKLIYRIFY test_MD_idx005886 test +4-hydroxy-2-oxopentanoate O=C(CO)COP(=O)(O)O MRALALIAHDAKKEEMVAFCQRHREVLARFPLVATGTTGRRIEEATGLTVEKLLSGPLGGDQQMGARVAEGRILAVIFFRDPLTAQPHEPDVQALLEVCDVHGVPLATNPMAAEALIPWLQSLVGYQTPQGQ test_MD_idx008331 test +dimboa C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)C=O MATFVELSTKAKMPIVGLGTWKSPLGKVKEAVKVAIDAGYRHIDCAYVYQNEHEVGEAIQEKIQEKAVKREDLFIVSKLWPTFFERPLVRKAFEKTLKDLKLSYLDVYLIHWPQGFKSGDDLFPKDDKGNAIGGKATFLDAWEAMEELVDEGLVKALGVSNFSHFQIEKLLNKPGLKYKPVTNQVECHPYLTQEKLIQYCHSKGITVTAYSPLGSPDRPWAKPEDPSLLEDPKIKEIAAKHKKTAAQVLIRFHIQRNVIVIPKSVTPARIVENIQVFDFKLSDEEMATILSFNRNWRACNVLQSSHLEDYPFNAEY test_WT_idx005167 test +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAGQTTVDSRRQPPEEVDVLVVGAGFSGLYALYRLRELGRSVHVIETAGDVGGVWYWNRYPGARCDIESIEYCYSFSEEVLQEWNWTERYASQPEILRYINFVADKFDLRSGITFHTTVTAAAFDEATNTWTVDTNHGDRIRARYLIMASGQLSVPQLPNFPGLKDFAGNLYHTGNWPHEPVDFSGQRVGVIGTGSSGIQVSPQIAKQAAELFVFQRTPNFAVPARNAPLDPEFLADLKKRYAEFREESRNTPGGTHRYQGPKSALEVSDEELVETLERYWQEGGPDILAAYRDILRDRDANERVAEFIRNKIRNTVRDPEVAERLVPKGYPFGTKRLILEIDYYEMFNRDNVHLVDTLSAPIETITPRGVRTSEREYELDSLVLATGFDALTGALFKIDIRGVGNVALKEKWAAGPRTYLGLSTAGFPNLFFIAGPGSPSALSNMLVSIEQHVEWVTDHIAYMFKNGLTRSEAVLEKEDEWVEHVNEIADETLYPMTASWYTGANVPGKPRVFMLYVGGFHRYRQICDEVAAKGYEGFVLT test_MD_idx003712 test +atp Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MRTYTFDQVEKAIEQLYPDFTINTIEISGEGNDCIAYEINRDFIFKFPKHSRGSTNLFNEVNILKRIHNKLPLPIPEVVFTGMPSETYQMSFAGMTKIKGVPLTPLLLNNLPKQSQNQAAKDLARFLSELHSINISGFKSNLVLDFREKINEDNKKIKKLLSRELKGPQMKKVDDFYRDILENEIYFKYYPCLIHNDFSSDHILFDTEKNTICGIIDFGDAAISDPDNDFISLMEDDEEYGMEFVSKILNHYKHKDIPTVLEKYRMKEKYWSFEKIIYGKEYGYMDWYEEGLNEIRSIKIK test_MD_idx006023 test +nadph O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MVSRKRGGGGGVAMAVAMLLAAASASRPSSSLEGFQPLSKIAVHKATVDLHGSAFVSATPALLGDQGEDTEWVTVKYGWANPSADDWIAVFSPADFISGSCPNPSRYPDEPLLCTAPIKYQFANYSANYVYWGKGSIRFQLINQRYDFSFALFTGGLENPKLVAVSEAISFKNPKAPVYPRLAQGKSYDEMTVTWTSGYDISEAYPFVEWGMVVAGAAAPTRTAAGTLTFNRGSMCGEPARTVGWRDPGFIHTAFLRDLWPNKEYYYKIGHELSDGSIVWGKQYTFRAPPFPGQNSLQRIIVFGDMGKAERDGSNEFANYQPGSLNTTDRLVEDLDNYDIVFHIGDLPYANGYISQWDQFTAQVAPITAKKPYMIASGNHERDWPNTGGFFDVKDSGGECGVPAETMYYYPAENRANFWYKVDYGMFRFCIADSEHDWREGTDQYKFIEQCLSTVDRKHQPWLIFAAHRVLGYSSNWWYADQGSFEEPEGRESLQRLWQRHRVDVAFFGHVHNYERTCPMYQSQCVSGERRRYSGTMNGTIFVVAGGGGSHLSDYTSAIPKWSVFRDRDFGFVKLTAFNHSSLLFEYKKSSDGKVYDSFTVERDYRDVLSCVHDSCLPTTLAS test_WT_idx012472 test +isopentenyl diphosphate C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O MDPKHQRAALNDGHSIPVLGLGTYAPDAVPKSEAGEATKIAIDVGYRHIDSSHAYQNEEEVGLAIRSKITDGTVKREDIFYTSKLWCTFFRPELVRTGLEQSLKKLQLDYVDLYLMHYPAAMKPGKELYPKDEQGKIMHDTVDICATWEAMEKCKDAGLAKSIGVSNFNHRQLEMILSKPGLKYKPVCNQVECHLYLNQSKLLDFCKSKDIVLVAYGALGSSRDPKWVDQSYPVLLEDPVICALAKKHKRSPALIALRYQLQRGVVVLAKSFIEKEIKENIQVFEFQLSSEDMKALDGLNKNLRYYPADL test_WT_idx005263 test +n6-(2-isopentenyl)adenine O=P(O)(O)OC[C@@H](O)[C@@H](O)c1c[nH]c2ccccc12 MAFALKAAAAGSASFSAAGPRRRAAATGRVSFRSAAPVVAVRAAAAAAAAVAEDKRSISGTFAELRQQGKTALIPFITAGDPDLATTAKALRILDACGSDVIELGVPYSDPLADGPVIQASATRALAKGTTFEDVISMVKGVIPDLSCPVALFTYYNPILKRGVPNFMSIVKEAGVHGLVVPDVPLEETDVLRSEAAKNNLELVLLTTPTTPNERMEKIAQASEGFIYLVSTVGVTGTRANVSGKVQSLLQDIKKVTEKPVAVGFGVSTPEHVRQIAGWGADGVIIGSAVMKTLEEAASPEEGLKKLEQFAKNLKAALP test_WT_idx012840 test +dump N[C@@H](CO)C(=O)O MILVTGSSGQIGTELVPYLAEKYGKKNVIASDIVQRDTGGIKFITLDVSNRDEIDRAVEKYSIDAIFHLAGILSAKGEKDPALAYKVNMNGTYNILEAAKQHRVEKVVIPSTIGVFGPETPKNKVPSITITRPRTMYGVTKIAAELLGQYYYEKFGLDVRSLRYPGIISYKAEPTAGTTDYAVEIFYYAVKREKYKCYLAPNRALPMMYMPDALKALVDLYEADRDKLVLRNGYNVTAYTFTPSELYSKIKERIPEFEIEYKEDFRDKIAATWPESLDSSEASNEWGFSIEYDLDRTIDDMIDHISEKLGIEGKHAL test_WT_idx004844 test +(r)-s-lactoylglutathione CCCCCCCCCC(O)=N[C@H]1CCOC1=O MTVKKLYFIPAGRCMLDHSSVNSALTPGKLLNLPVWCYLLETEEGPILVDTGMPESAVNNEGLFNGTFAEGQILPKMTEEDRIVNILKRVGYEPDDLLYIISSHLHFDHAGGNGAFTNTPIIVQRTEYEAALHREEYMKECILPHLNYKIIEGDYEVVPGVQLLYTPGHSPGHQSLFIETEQSGSVLLTIDASYTKENFEDEVPFAGFDPELALSSIKRLKEVVKKEKPIIFFGHDIEQEKSCRVFPEYI test_MD_idx006664 test +benzene-1,2,4-triol C[C@H](N)C(=O)Nc1ccc([N+](=O)[O-])cc1 MPEIVDTCSLASPASVCRTKHLHLRCSVDFTRRTLTGTAALTVQSQEDNLRSLVLDTKDLTIEKVVINGQEVKYALGERQSYKGSPMEISLPIALSKNQEIVIEISFETSPKSSALQWLTPEQTSGKEHPYLFSQCQAIHCRAILPCQDTPSVKLTYTAEVSVPKELVALMSAIRDGETPDPEDPSRKIYKFIQKVPIPCYLIALVVGALESRQIGPRTLVWSEKEQVEKSAYEFSETESMLKIAEDLGGPYVWGQYDLLVLPPSFPYGGMENPCLTFVTPTLLAGDKSLSNVIAHEISHSWTGNLVTNKTWDHFWLNEGHTVYLERHICGRLFGEKFRHFNALGGWGELQNSVKTFGETHPFTKLVVDLTDIDPDVAYSSVPYEKGFALLFYLEQLLGGPEIFLGFLKAYVEKFSYKSITTDDWKDFLYSYFKDKVDVLNQVDWNAWLYSPGLPPIKPNYDMTLTNACIALSQRWITAKEDDLNSFNATDLKDLSSHQLNEFLAQTLQRAPLPLGHIKRMQEVYNFNAINNSEIRFRWLRLCIQSKWEDAIPLALKMATEQGRMKFTRPLFKDLAAFDKSHDQAVRTYQEHKASMHPVTAMLVGKDLKVD test_WT_idx011448 test +phosphate CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C MKEVIAVKEITRFKTRTEEFSPYAWCKRMLENDPVSYHEGTDTWNVFKYEDVKRVLSDYKHFSSVRKRTTISVGTDSEEGSVPEKIQINESDPPDHRKRRSLLAATFTPRSLQNWEPRIQEIADELIGQMDGGTEIDIVASLASPLPIIVMADLMGVPSKDRLLFKKWVDTLFLPFDREKQEEVDKLKQVAAKEYYQYLYPIVVQKRLNPADDIISDLLKSEVDGEMFTDDEVVRTTMLILGAGVETTSHLLANSFYSLLYDDKEVYQELHENLDLVPQAVEEMLRFRFNLIKLDRTVKEDNDLLGVELKEGDSVVVWMSAANMDEEMFEDPFTLNIHRPNNKKHLTFGNGPHFCLGAPLARLEAKIALTAFLKKFKHIEAVPSFQLEENLTDSITGQTLTSLPLKASLM test_MD_idx003870 test +l-arabinitol N[C@H](C(=O)O)[C@H](O)CO MSWLIIADDLSGAADCAIGYAMSGARTVVTLEAAPAGADLSQADVVACDVDSRRMAPQEAAARNLEAWHRGQGASRRLYKKIDSTLRGNWAAETAALAPLAGLAIVAPAFPATGRTTAGGCMFVNGQPLEDSDIWRLEALTGRADLVALLAARGLRATLLPLDTVRAGDATLRLTIAGLAREGVRAVVCDAQTEQDLAALAAATAQLDVPAFWVGSGGLARALAAPCLFEGGAPQPLPAPEGGPVLTLVGSLSGISGRQAACLRERTGMQSLVVPPRILREGAGHADWDAAQQSITGCLRAGRDLLVSIGRDDAFDPGEGPRLSAALAQLSLPGFQHTRGLIATGGETARAMLSAAGIGALMLRREVEPGVPLSDTPALPGVPARRVATKAGAFGSEAALWHAWQAMTESRAPSA test_WT_idx009669 test +l-malate CN(C)c1ccc(N=Nc2ccc(S(=O)(=O)N[C@@H](CC[S@@](C)=O)C(=O)O)cc2)cc1 MASSTRLTIIQSSFVSARTRLNYVSKTNHSGFACRSLSKPRNLSLSVYSMGSSSSSPKPDNVQEAEKNEFASLSENEWKKRLTPEQYYITRQKGTERAFTGEYWNSKTPGVYNCVCCDTPLFDSSTKFDSGTGWPSYYQPIGNNVKTKLDLSIIFMPRQEVVCAVCNAHLGHVFDDGPRPTGKRYCLNSAALKLNALEKTRD test_WT_idx002008 test +l-tryptophan N[C@@H](CS)C(O)=NCC(=O)O MFLLPLPAAARVAVRHLSVKRLWAPGPAAADMTKGLVLGIYSKEKEEDEPQFTSAGENFNKLVSGKLREILNISGPPLKAGKTRTFYGLHEDFPSVVVVGLGKKTAGIDEQENWHEGKENIRAAVAAGCRQIQDLEIPSVEVDPCGDAQAAAEGAVLGLYEYDDLKQKRKVVVSAKLHGSEDQEAWQRGVLFASGQNLARRLMETPANEMTPTKFAEIVEENLKSASIKTDVFIRPKSWIEEQEMGSFLSVAKGSEEPPVFLEIHYKGSPNASEPPLVFVGKGITFDSGGISIKAAANMDLMRADMGGAATICSAIVSAAKLDLPINIVGLAPLCENMPSGKANKPGDVVRARNGKTIQVDNTDAEGRLILADALCYAHTFNPKVIINAATLTGAMDIALGSGATGVFTNSSWLWNKLFEASIETGDRVWRMPLFEHYTRQVIDCQLADVNNIGKYRSAGACTAAAFLKEFVTHPKWAHLDIAGVMTNKDEVPYLRKGMAGRPTRTLIEFLFRFSQDSA test_WT_idx003353 test +pyruvate N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAPQIPNIKLSSGYDMPQVGFGLWKVDRSICADVVYNAIKIGYRLFDGACDYGNEVEAGQGIARAIKEGIVKREELFIVSKLWNTFHDGDKVEPIVRKQLADWGIDYFDLYLVHFPVALEYVDPSVRYPPGWFYDGEKEIRPSKATIQETWTAMESLVEKGLARSIGVSNFQAQLLYDLLRYAKIRPATLQIEHHPFLVQQELLNLAKAEGIAVTAYSSFGPQSFLEFNMKHAVQLTPLFEDETIKKIAAKYNRPASQVLLRWATQRGLAIIPKSTRPEIMKSNLESIEFDLSEEDIATISAFDRGLRFNQPTNYFPTEHLWIFG test_WT_idx005544 test +shikimate [Mg+2] MPFPVTTQGSQQTQPPQKHYGITSPISLAAPKETDCLLTQKLVETLKPFGVFEEEEELQRRILILGKLNNLVKEWIREISESKNLPQSVIENVGGKIFTFGSYRLGVHTKGADIDALCVAPRHVDRSDFFTSFYDKLKLQEEVKDLRAVEEAFVPVIKLCFDGIEIDILFARLALQTIPEDLDLRDDSLLKNLDIRCIRSLNGCRVTAEILHLVPNIDNFRLTLRAIKLWAKRHNIYSNILGFLGGVSWAMLVARTCQLYPNAIASTLVHKFFLVFSKWEWPNPVLLKQPEECNLNLPVWDPRVNPSDRYHLMPIITPAYPQQNSTYNVSVSTRMVMVEEFKQGLAITDEILLSKAEWSKLFEAPNFFQKYKHYIVLLASAPTEKQRLEWVGLVESKIRILVGSLEKNEFITLAHVNPQSFPAPKENPDKEEFRTMWVIGLVFKKTENSENLSVDLTYDIQSFTDTVYRQAINSKMFEVDMKIAAMHVKRKQLHQLLPSHVLQKKKKHSTEGVKLTPLNDSSLDLSMDSDNSMSVPSPTSAMKTSPLNSSGSSQGRNSPAPAVTAASVTNIQATEVSLPQINSSESSGGTSSESIPQTATQPAISSPPKPTVSRVVSSTRLVNPPPRPSGNAAAKIPNPIVGVKRTSSPHKEESPKKTKTEEDETSEDANCLALSGHDKTETKEQLDTETSTTQSETIQTATSLLASQKTSSTDLSDIPALPANPIPVIKNSIKLRLNR test_MD_idx001562 test +cellobiose O=[N+]([O-])c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 MLQRTVEGIVVRSEGKKLELRVITDKIVNIFVTDKEEKRRDTIAIEKKKYDIPDFNVEESKDKVLVLTKDLKVEIDKKTFFITFKDKDGDVINEDYGEGVKLGDSEVRCYKKLREDHFYGFGEKAGYLDKKGEKFEMWNTDEFMTHNQTTKLLYESYPFFIGMNKKHTYGIFLDNSFRSFFNMGEESEEYYYFGAYGGQMNYYFIYGNDIKEVVENYTYLTGRIELPPLWALGNQQSRYSYTPQEKVLEVAKTFREKDIPCDVIYLDIDYMEGYRVFTWNKGTFPNYKEMLKNLKSMGFKVVTIVDPGVKRDYEYFVYREGIENDYFVKDKYGITYVGKVWPGEACFPDFLQDKVRKWWGEKIANFVRDGIDGIWNDMNEPAVFETPTKTMPEDNIHILDGEKISHREAHNVYANYMALATKEGLLKERTNERPFILTRAAFAGIQRYAAMWTGDNRSLYEHLLMMMPMLMNVGLSGQPFAGADVGGFEGDCSEELFIRWIEAAVFTPFLRVHSAIGTKDQEPWSFGKKAEDIARKFIKIRYELLPYIYDLFYEASKKGYPVMRPLVFEYQEDENTHKIYDEFMLGQNLLIAPVYLPSKDRREVYLPSGIWYDYFMGERYEGGNYYLVEAPIDTIPVFVKEGAIIVKQKPLSYVEEDRIEEKVVEIYRGNRGRYVHYEDDGKTFDYKKGVYNLFEIEFEYFDGEIDIKFDKVHFGYEDGAKKYRFVLKNFDEVKKVKINGEEVEEYEIVVK test_MD_idx006910 test +amp N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MKAIVIGAGIGGLSAAVALKQSGIDCDVYEAVKEIKPVGAAISVWPNGVKCMAHLGMGDIMETFGGPLRRMAYRDFRSGENMTQFSLAPLIERTGSRPCPVSRAELQREMLDYWGRDSVQFGKRVTRCEEDADGVTVWFTDGSSASGDLLIAADGSHSALRPWVLGFTPQRRYAGYVNWNGLVEIDEALAPGDQWTTFVGEGKRVSLMPVSAGRFYFFFDVPLPAGLAEDRDTLRADLSRYFAGWAPPVQKLIAALDPQTTNRIEIHDIEPFSRLVRGRVALLGDAGHSTTPDIGQGGCAAMEDAVVLGAVFRQTRDIAAALREYEAQRCDRVRDLVLKARKRCDITHGKDMQLTEAWYQELREETGERIINGMCDTILSGPLG test_WT_idx006708 test +utp CC(=O)OP(=O)(O)O MSNVLIFNVGSSSLTYKVFCSDNIVCSGKSNRVNVTGTEKPFIEHHLNGQIIKIETPILNHPQAAKLIIQFLKENHISIAFVGHRFVHGGSYFKKSAVIDEVVLKELKECLPLAPIHNPSSFGVIEISMKELPTTRQYVAIDTAFHSTISQAERTYAIPQPYQSQYLKFGFHGLSYEYVINSLKNVIDVSHSKIIACHLGTGGSSCCGIVNGKSFDTSMGNSTLAGLVMSTRCGDIDPTIPIDMIQQVGIEKVVDILNKKSGLLGVSELSSDMRDILHEIETRGPKAKTCQLAFDVYIKQLAKTIGGLMVEIGGLDLLVFTDGIGLEVWQVRKAICDKMKFLGIELDDSLNEKSMGKKIEFLTMPSSKVQVCVAPNDEELVILQKGKELFQF test_MD_idx006296 test +l-serine CO MSYKNNHSILSKPNDPVEVIRDALSKALQFYYPLAGRLREGPNKKLMVDCTGEGILFVEANAEVTLDELGDAILPPCPFLDGFLFNVPGSDGILGSPLCLIQVTRLSCGGFIFALRLNHTICDALGLVQFLNAVGEIAQGKYAPSITPVWERELLSARDPPRISCTHEEFDDSIDHSYPNYGATVQQCYCFGPKEIKSLREHLPPHLSTCSSTFELITACVWKCRTISLDMDPEQIVRLSCVVTALGKHNNVCLPLGYYGNTFTYPAVVSTAERLCNSPLGYAVELVKKSKAKMSEEYLRSAIDFVEVRGRPPFALEGMSDFLVSDNTRTGLGEIDFGFGKPVYAGVAKSTDLISFYVRSTNKEEREILVPVCLPILSMEIFQQELKKMIG test_WT_idx008517 test +hydrogen sulfide O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MAEVLRTLAGKPKCHALRPMILFLIMLVLVLFGYGVLSPRSLMPGSLERGFCMAVREPDHLQRVSLPRMVYPQPKVLTPCRKDVLVVTPWLAPIVWEGTFNIDILNEQFRLQNTTIGLTVFAIKKYVAFLKLFLETAEKHFMVGHRVHYYVFTDQPAAVPRVTLGTGRQLSVLEVRAYKRWQDVSMRRMEMISDFCERRFLSEVDYLVCVDVDMEFRDHVGVEILTPLFGTLHSGFYGSSREAFTYERRPQSQAYIPKDEGDFYYLGGFFGGSVQEVQRLTRACHQAMMVDQANGIEAVWHDESHLNKYLLRHKPTKVLSPEYLWDQQLLGWPAVLRKLRFTAVPKNHQAVRNP test_MD_idx005373 test +h2o2 OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O MAARRANCALVLVLALALLAARDAGAAAVPKPNWLGGLSRAAFPKRFVFGTATSAYQVEGMAASGGRGPSIWDAFAHTPGNVAGNQNGDVATDQYHRYKEDVNLMKSLNFDAYRFSISWSRIFPDGEGRVNQEGVAYYNNLINYLLQKGITPYVNLYHYDLPLALEKKYGGWLNAKMADLFTEYADFCFKTFGNRVKHWFTFNEPRIVALLGYDQGTNPPKRCTKCAAGGNSATEPYIVAHNFLLSHAAAVARYRTKYQAAQQGKVGIVLDFNWYEALSNSTEDQAAAQRARDFHIGWYLDPLINGHYPQIMQDLVKDRLPKFTPEQARLVKGSADYIGINQYTASYMKGQQLMQQTPTSYSADWQVTYVFAKNGKPIGPQANSNWLYIVPWGMYGCVNYIKQKYGNPTVVITENGMDQPANLSRDQYLRDTTRVHFYRSYLTQLKKAIDEGANVAGYFAWSLLDNFEWLSGYTSKFGIVYVDFNTLERHPKASAYWFRDMLKH test_WT_idx003222 test +cinnamoyl-coa CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](N=C(O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C MAGSTEFVVRSLERVMVAPSQPSPKAFLQLSTLDNLPRVRENIFNTLLVYNASDRVSVDPAKVIRQALSKVLVYYSPFAGRLRKKENGDLEVECTGEGALFVEAMADTDLSVLGDLDDYSPSLEQLLFCLPPDTDIEDIHPLVVQVTRFTCGGFVVGVSFCHGICDGLGAGQFLIAMGEMARGEIKPSSEPIWKRELLKPEDPLYRFQYYHFQLICPPSTFGKIVQGSLVITSETINCIKQCLREESKEFCSAFEVVSALAWIARTRALQIPHSENVKLIFAMDMRKLFNPPLSKGYYGNFVGTVCAMDNVKDLLSGSLLRVVRIIKKAKVSLNEHFTSTIVTPRSGSDESINYENIVGFGDRRRLGFDEVDFGWGHADNVSLVQHGLKDVSVVQSYFLFIRPPKNNPDGIKILSFMPPSIVKSFKFEMETMTNKYVTKP test_MD_idx005015 test +d-alanine O=C=O MSPQTETKASVGFKAGVKDYKLTYYTPEYETKDTDILAAFRVSPQPGVPPEEAGAAVAAESSTGTWTTVWTDGLTSLDRYKGRCYHIEPVAGEENQYIAYVAYPLDLFEEGSVTNMFTSIVGNVFGFKALRALRLEDLRVPPAYTKTFQGPPHGIQVERDKLNKYGRPLLGCTIKPKLGLSAKNYGRAVYECLRGGLDFTKDDENVNSQPFMRWRDRFLFCAEAIFKSQAETGEIKGHYLNATAGTCEEMIKRAVFARELGTPIVMHDYLTGGFTANTSLAHYCRDNGLLLHIHRAMHAVIDRQKNHGMHFRVLAKALRMSGGDHIHAGTVVGKLEGEREITLGFVDLLRDDFIEKDRSRGIYFTQDWVSLPGVLPVASGGIHVWHMPALTEIFGDDSVLQFGGGTLGHPWGNAPGAVANRVALEACVQARNEGRDLAREGNEIIREAAKWSPELAAACEVWK test_WT_idx012661 test +9alpha-hydroxy-4-androstene-3,17-dione CC(=O)OP(=O)(O)O MEKQCSKFIVSGHVQGVGFCYHTSHQGLKLGLTGYAKNLNNGDVEVVACGTPERLEELYLWLQEGPKTASVRQVRRLSSELEHDYQGFEIL test_WT_idx012449 test +nadp+ Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O MNCKNMDTSYEIINYLTKDELDIDLSCMDKKERYKIWKRLPKCELHCHLDVCFSVDFFLNVIRKYNIQPNMSDEEIIDYYLFSKPGKSLDEFVEKALRLTDIYIDYTVVEDLAKHAVFNKYKEGVVLMEFRYSPSFMSFKHNLDKDLIHEAIVKGLNEAVALLEYKIQVGLLCAGDGGLSHERMKEAAEFCIKHKKDFVGYDHAGHEVDLKPFKDIFDNIREEGISLSVHAGEDVSIPNLNSLYTAINLLHVKRIGHGIRVSESQELIDLVKEKDILLEVCPISNVLLNNVKSMDTHPIRMLYDAGVKVSVNSDDPGMFLTNITDNYEELYTHLNFTLADFMKMNLWAVQKSFVDPDIKNKIISKYF test_MD_idx001946 test +2-oxohexanoate CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccccc1 MIVPLQGAQMLQMLEKSLRKYLPESLKVYGTVYHMIHGNPFNLKALVDKWPDFNTVVVRPQEQEMTDDLDFYINTYQVYSKDPQNCQEFLESSEVINWKQHLQIQSSQSHLNKTIQNLASIQSFQIKHSENILYVSSETIKKLFPSLLDTKNLSTGSGKPKAIDQDKFKLSSLDVVHAALVNKFWLFGGNERSQRFIERCIKNFPSSCVLGPEGTPASWTLMDQTGEMRMGGTMPEYRLQGLVSFVVHSQDQIMTKRGYPVYSHTEKSNIAMQKMSYTLQHLPMPCAWNQWKCMPM test_WT_idx008205 test +xylitol Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O MSGKLTVITGPMYSGKTTELLSFVEIYKLGKKKVAVFKPKIDSRYHSTMIVSHSGNGVEAHVIERPEEMRKYIEEDTRGVFIDEVQFFNPSLFEVVKDLLDRGIDVFCAGLDLTHKQNPFETTALLLSLADTVIKKKAVCHRCGEYNATLTLKVAGGEEEIDVGGQEKYIAVCRDCYNTLKKRV test_WT_idx009660 test +ampicillin Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O MVVKAAGLVIYRKLAGKIEFLLLQASYPPHHWTPPKGHVDPGEDEWQAAIRETKEEANITKEQLTIHEDCHETLFYEAKGMPKSVKYWLAKLNNPDDVQLSHEHQNWKWCELEDAIKIADYAEMGSLLRKFSAFLAGF test_MD_idx007662 test +atp OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ test_WT_idx006065 test +propionylthiocholine O=C(OCc1ccccc1)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MRNPLRYTLLAFLLGHLGIAQSAPLTADQDHAQLLHVLGIENLRRGADGNTDSPFAANTDEAKANTALDSLPPLLTSVSGQAIASATDWEANRPALLNTFSQEIYGYVPGGAPELHWKAGSTTPIDDSGTSAIRQHFTSTLVHPENAALNLSLNFTLVLPKSNKPVPVVVVMSDDPGIWERFRDRMPAERYAQIQADNARWREQVVNAGWGYAEIIPTEFQADSGDGLSQGIIGFVNNGKPRNPTDWGALRAWAWSASQVLTYLQTDSRVAADRISVHGHSRFGKAALVAMAFDNRFAAGFISSSGEGGAKLWRRNFGEQVGNLAGAGEYHWMAGNFVKYAGPKKVNDIPVDAHQLLALCAPRPVLVSVGSQGESWVDPKGMLLAAYHATPAYALFGEQGVTQNELPAVGNGLLAGKLAFRQHEGGHTPAPNWETFITFATRQWASPNRLK test_MD_idx006580 test +nitrocefin CC(O)=NCCCCN MASGSALIFDEEMSRYKLLWTDPACEIEVPERLTVSYEALRTHGLAQRCKAVPVRQATEQEILLAHSEEYLEAVKQTPGMNVEELMAFSKKYADVYFHQNIYHCAKLAAGATLQLVDSVMKREVRNGMALVRPPGHHSQRSAANGFCVFNNVAIAALYAKKNYNLNRILIVDWDVHHGQGIQYCFEEDPSVLYFSWHRYEHQSFWPNLPESDYSSVGKGKGSGFNINLPWNKVGMTNSDYLAAFFHVLLPVAYEFDPELVIVSAGFDSAIGDPEGEMCALPEIFAHLTHLLMPLAAGKMCVVLEGGYNLTSLGQSVCQTVHSLLGDPTPRISGLGTACDSALESIQNVRNVQSSYWSSFKHLAQSETNPKRPRLDATNGGPKESSEPASESNPKKTAQDIVWPEPLKRMPASVRTVVVPPPGVELTLPKNCQHSGDISESTAKEVQRIRDKHFHDLTDQNILRSLGNIISVLDRMMRSDEVCNGCVVVSDLSVSVQCALQHALTEPAERVLVVYVGDGELPVKTNDGKVFLVQICTKETEDKCVNRLSLCLREGESLTAGFMQALLGLILPVAYEFNPALVLGIVGETAAKTGLMTVWGHMTCLIQGLARGRTLTLLQGYDKDLLELTVSALSGASISPLGPLRALKPEDVEMMEKQRQRLQERWGLLRCTVSES test_MD_idx007368 test +pyruvate N[C@@H](CS)C(=O)O QKVLGRIQAQVLRSRATNALANVVRHEATSSRTAAKPAATSKEFRERQVRFNIKNEQTEGRPLYLDAQATTPMDPRVLDAMLPYLTNFYGNPHSRTHAYGWETESAVEKAREQVATLIGADPKEIIFTSGATESNNIAVKGVARFYGTKKRHVITTQTEHKCVLDSCRALENEGFKVTYLPVLANGLIDLQQLEETITSETSLVSIMTVNNEIGVRQPVDEIGKLCRSRRVFFHTDAAQAVGKVPLDVNAMNIDLMSISGHKIYGPKGVGALYVRRRPRVRLEPIQSGGGQERGLRSGTVPAPLAVGLGAAAELSLREMDYDKKWVDFLSNRLLDRISSALPHVIRNGDAKATYNGCLNLSFAYVEGESLLMALKDVALSSGSACTSASLEPSYVLRAIGTDEDLAHSSIRFGIGRFTTVEEVDYTADKCIKHVERLREMSPLWEMVQEGIDLKTIQWSQH test_MD_idx001665 test +nadph CO MADADLDKQVNTAGAWPIATGGYYSQHNSPLAQINKSNVKNVKAAWSFSTGVLNGHEGAPLVIGDMMYVHSAFPNNTYALNLNDPGKIVWQHKPKQDASTKAVMCCDVVDRGLAYGAGQIVKKQANGHLLALDAKTGKINWEVEVCDPKVGSTLTQAPFVAKDTVLMGCSGAELGVRGAVNAFDLKTGELKWRAFATGSDDSVRLAKDFNSANPHYGQFGLGTKTWEGDAWKIGGGTNWGWYAYDPKLNLFYYGSGNPAPWNETMRPGDNKWTMTIWGRDLDTGMAKWGYQKTPHDEWDFAGVNQMVLTDQPVNGKMTPLLSHIDRNGILYTLNRENGNLIVAEKVDPAVNVFKKVDLKTGTPVRDPEFATRMDHKGTNICPSAMGFHNQGVDSYDPESRTLYAGLNHICMDWEPFMLPYRAGQFFVGATLAMYPGPNGPTKKEMGQIRAFDLTTGKAKWTKWEKFAAWGGTLYTKGGLVWYATLDGYLKALDNKDGKELWNFKMPSGGIGSPMTYSFKGKQYIGSMYGVGGWPGVGLVFDLTDPSAGLGAVGAFRELQNHTQMGGGLMVFSL test_WT_idx000961 test +gdp-l-galactose Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MLLPNILLTGTPGVGKTTLGKELASKSGLKYINVGDLAREEQLYDGYDEEYDCPILDEDRVVDELDNQMREGGVIVDYGGCDFFPERWFHIVFVLRTDTNVLYERLETRGYNEKKLTDNIQCEIFQVLYEEATASYKEEIVHQLPSNKPEELENNVDQILKWIEQWIKDHNS test_MD_idx006386 test +ethanol OC[C@@H](O)[C@H](O)CO MELFLAGRRVLVTGAGKGIGRGTVQALHATGARVVAVSRTQADLDSLVRECPGIEPVCVDLGDWEATERALGSVGPVDLLVNNAAVALLQPFLEVTKEAFDRSFEVNLRAVIQVSQIVARGLIARGVPGAIVNVSSQCSQRAVTNHSVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTSMGQATWSDPHKAKTMLNRIPLGKFAEVEHVVNAILFLLSDRSGMTTGSTLPVEGGFWAC test_WT_idx000243 test +h2o2 OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO MKLNKQNLTQLAPEVKLPAYTLADTRQGIAHIGVGGFHRAHQAYYTDALMNTGEGLDWSICGVGLRSEDRKARDDLAGQDYLFTLYELGDTDDTEVRVIGSISDMLLAEDSAQALIDKLASPEIRIVSLTITEGGYCIDDSNGEFMAHLPQIQHDLAHPSSPKTVFGFICAALTQRRAAGIPAFTVMSCDDLPHNGAVTRKALLAFAALHNAELHDWIKAHVSFPNAMVDRITPMTSTAHRLQLHDEHGIDDAWPVVCEPFVQWVLEDKFVNGRPAWEKVGVQFTDDVTPYEEMKIGLLNGSHLALTYLGFLKGYRFVHETMNDPLFVAYMRAYMDLDVTPNLAPVPGIDLTDYKQTLVDRFSNQAIADQLERVCSDGSSKFPKFTVPTINRLIADGRETERAALVVAAWALYLKGVDENGVSYTIPDPRAEFCQGLVSDDALISQRLLAVEEIFGTAIPNSPEFVAAFERCYGSLRDNGVTTTLKHLLKKPV test_MD_idx003162 test +n(omega)-(l-arginino)succinate CO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O MKTQIINGVSLPNIPWQDKPADCKDVIWRYDANPIIPRDQLPTSNSIFNSAVVPYESEKGKFAGVFRVDDKCRNMELHAGFSKDGIHWDINPDRIVFEQAEKSTEEVNQWGYGYDPRVCFIEDRFWVTWCNAYGWKPTIGVAYTFDFKTFYQCENAFLPFNRNGVLFPRKINGKYVMFSRPSDSGHTPFGDMFISQSPDMKYWGEHRHVMGPLRAWESKKIGAGPIPIETSEGWLCFYHGVLESCNGFVYSFSACILDKDEPWKVKYRCAEYLLSPQKIYECVGDVQNVTFPCATLVDADTGRIAIYYGCADTCVSMAFTTVDDVVDYVKSHSSV test_WT_idx008749 test +o2 O=P([O-])([O-])[O-] MAALTQNPQFKKLKTWYEQHGSDLNLRRLFEGDRDRFNRFSLNLNTNHGHILVDYSKNLVTETVMQMLVDVAKSRGVEAARERMFTGEKINFTEDRAVLHVALRNRSNAPILVDGKDVMPEVNRVLEKMKSFCQRVRSGEWKGYSGKAITDVINIGIGGSDLGPLMVTEALKPYSSEGPRVWFVSNIDGTHIAKTLATLNPESSLFIIASKTFTTQETITNAETAKEWFLLSAKDPSAVAKHFVALSTNTAKVKEFGIDPQNMFEFWDWVGGRYSLWSAIGLSIALHVGFDNFEQLLSGAHWMDQHFRTTPLEKNAPVLLALLGIWYINCFGCETHAMLPYDQYLHRFAAYFQQGDMESNGKYITKSGTRVNYQTGPIVWGEPGTNGQHAFYQLIHQGTKMIPCDFLIPVQSQHPIRNGLHHKILLANFLAQTEALMRGKSTEEARKELQAAGRSPEDFEKLLPHKVFEGNRPTNSIVFTKLTPFILGALIAMYEHKIFVQGIIWDINSFDQWGVELGKQLAKKIEPELDGSSPVTSHDSSTNGLINFIKQEREARS test_WT_idx004419 test +sulfite N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2[nH]1 MSQTRKKAIITGISGQDGAYLTKLLLDKGYEVTGTYRRTSSVNFWRIAELGVDTHPNLTLVEHDLTDAGSSLRLLERTQPDELYNLAAQSFVGVSFDQPATTAEVTGIGPLNLLEAIRVVSPKTRFYQASTSEMFGKVQAIPQTETTAFYPRSPYGVAKLYAHWMTVNYRESYGLFGSSGILFNHESPLRGREFVTRKITDTVAKIRLGKATKLELGNLDAKRDWGFALEYVEGMWRMLQADEPDTYVLATNRTETVRDFVRMAFAAAGYQIEWTGKGEQERGLDASTGNVLVEVNPKFYRPAEVDLLIGCADKAKSKLGWAPKTTLEQLCQMMVEADLTRNQHHDTF test_WT_idx013013 test +d-sorbitol NC1C(O)O[C@H](CO)C(O[C@@H]2O[C@H](CO)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@H](O)C2N)C1O MHMSNAKPSKSPARKLLALLCCFTLLASLFGATALFQPSKAAAASPDENFSPETLQFLRDRTGLDGEQWNNIMKLINKPEQDDLNWIKYYGYCEDINDERGYSIGIFGATTGGPRDTHPDGPELFKAYDAAKGAGNPSVEGALKRLGINGKMKGSILEIKDSEKVFCGKIKKLQNDPAWRKAMWETFYNVYIRYSVEQARQRGFTSALTIGSFVDTALNQGATGDSNTLQGLLARSGSSTNEKTFLKKFHAKRTLVVDTNEYNQPPNGKNRVKQWDTLLDMGKMNLKNVDAEIAQVTNWEMK test_WT_idx011005 test +atp C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl MDFYYLPGSAPCRAVQMTAAAVGVELNLKLTNLMAGEHMKPEFLKLNPQHCIPTLVDEDGFVLWESRAIQIYLVEKYGAHDADLAERLYPSDPRRRAVVHQRLFFDVAVLYQRFAEYYYPQIFGQKVPVGDPGRLRSMEQALEFLNTFLEGEQYVAGGDDPTIADLSILATIATYEVAGYDLRRYENVQRWYERTSAIVPGADKNVEGAKVLGRYFTQK test_MD_idx005615 test +d-mannose C[N+](C)(C)CC(O)CC(=O)[O-] MSFITKAACVGGGVIGGAWVARFALAGIDVKIFDPHPEAERIIGEVMANAERAYAMLTMAPLPPKGKLTFCKSIEEAVEGADWIQESVPERLELKRGVITKIDAAARPDALIGSSTSGLLPSDLQSEMHHPERMFVAHPCNPVYLLPLVELVGGKKTSKATIERAMQGVEQIGMKGVVIAKEIEAFVGDRLLEALWREALWLIQDDICHTETLDNVMRYSFGMRWAQMGLFETYRIAGGEAGMRHFLAQFGPCLKWPWTKFTDVVDLDDALVEKIGAQSDAQAAGRSIRELERIRDENLVGIMHALKSGNGGEGWGAGKLLADFEAKLWANARKPEADLGDVKPLRILDTKVSAAWVDYNGHMTEHRYLQVFGDTSDGVLRLIGVDLDYVRDGHSYYTVETHIRNLGDEASGEALYSTCQILSSDEKRLHIFSTIYNAATNEAVATAEQMMLHVDSKAGKAVAAPEAVLSKLRAITEAHAQLQTPDGAGRFVGQKRA test_MD_idx002552 test +nigerose CC(O)=N[C@H]1[C@H](Oc2ccc3c(C)cc(=O)oc3c2)O[C@H](CO)[C@@H](O)[C@@H]1O MKRKMLKRLLTSAFACMFIANGLITTTVRAVGPKTGEENQVLVPNLNPTPENLEVVGDGFKITSSINLVGEEEADENAVNALREFLTANNIEINSENDPNSTTLIIGEVDDDIPELDEALNGTTAENLKEEGYALVSNDGKIAIEGKDGDGTFYGVQTFKQLVKESNIPEVNITDYPTVSARGIVEGFYGTPWTHQDRLDQIKFYGENKLNTYIYAPKDDPYHREKWREPYPESEMQRMQELINASAENKVDFVFGISPGIDIRFDGDAGEEDFNHLITKAESLYDMGVRSFAIYWDDIQDKSAAKHAQVLNRFNEEFVKAKGDVKPLITVPTEYDTGAMVSNGQPRAYTRIFAETVDPSIEVMWTGPGVVTNEIPLSDAQLISGIYNRAMAVWWNYPVTDYFKGKLALGPMHGLDKGLNQYVDFFTVNPMEHAELSKISIHTAADYSWNMDNYDYDKAWNRAIDMLYGDLAEDMKVFANHSTRMDNKTWAKSGREDAPELRAKMDELWNKLSSKEDASALIEELYGEFARMEEACNNLKANLPEVALEECSRQLDELITLAQGDKASLDMIVAQLNEDTEAYESAKEIAQNKLNTALSSFAVISEKVAQSFIQEALSFDLTLINPRTVKITASSEETSGENAPASFASDGDMNTFWHSKWSSPAHEGPHHLTLELDNVYEINKVKYAPRQDSKNGRITGYKVSVSLDGENFTEVKTGTLEDNAAIKFIEFDSVDAKYVRLDVTDSVSDQANGRGKFATAAEVNVHGKLKENAEVTGSVSLEALEEVQVGENLEVGVGIDELVNAEAFAYDFTLNYDENAFEYVEAISDDGVFVNAKKIEDGKVRVLVSSLTGEPLPAKEVLAKVVLRAEAKAEGSNLSVTNSSVGDGEGLVHEIAGTEKTVNIIEGTSPEIVVNPVRDFKASEINKKNVTVTWTEPETTEGLEGYILYKDGKKVAEIGKDETSYTFKKLNRHTIYNFKIAAKYSNGEVSSKESLTLRTAR test_MD_idx006899 test +atp Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O MSCINLPTVLPGSPSKTRGQIQVILGPIFSGKSTELMRRVRRFQIAQYKCLVIKYAKDTRYSSSFCTHDRNTMEALPACLLRDVAQEALGVAVIGIDEGQFFPDIVEFCEAMANAGKTVIVAALDGTFQRKPFGAILNLVPLAESVVKLTAVCMECFREAAYTKRLGTEKEVEVIGGADKYHSVCRLCYFKKASGQPAGPDNKENCPVPGKPGEAVAARKLFAPQQILQCSPAN test_MD_idx006024 test +glycerone phosphate O=C(/C=C/c1ccc(O)cc1)c1ccc(O)cc1O MAVSELEVDGVVFPSLARPPGSAHSHFLAGAGVRGMEIGGNFIKFTAIGVYLQADAAVSALAKKWAGKAADELASDAAFFRDVVTGEFEKFTQVTMILPLTGAQYSEAVTENCVAYWKAVGAYTDAEAAAVDKFKEAFKTETFPPGASILFTHSPAGVLTVAFSKNSSVPESGGAAIENRPLCEAVLESIIGEHGVSPAAKLSLATRVAELLKEAASVDEPAAAEPVSVSA test_MD_idx008987 test +h2o2 N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSYDQIEVPDDGEKITVDEETGELSVPDNPIIPIIHGDGIGTDVGPAAQKVLDAAAEATGRSVSWMRVYAGSSARDKYDENLPEDTVSAIRNHRVAIKGPLTTPVGAGFRSLNVALRKKLDLYANVRPTYHLDGVPSPVKNPSAMDMVTFRENTEDVYAGIEWEAGTDEVQKVKEFVEEEMGADGVIHDGPVGIGIKPITEFGTKRLVREAIEYALENDRPSVTLVHKGNIMKFTEGAFRDWGYELAEEEFGDVTITEDELWEEYDGERPEDKVVVKDRIADNMLQQLLTSTADYDVIATMNLNGDYMSDAAGAQIGGLGIAPGANFGEGLCLAEPVHGSAPKYAGEDKVNPTAMILSGRLMFEYMGWKDAGKLIRDAVEKTISDGDVTYDLERQIEGGNKLATSEYADKVVENIKELA test_MD_idx003035 test +d-glutamate CCCC[C@H](N)C(=O)O MELFKYMETYDYEQVLFCQDKESGLKAIIAIHDTTLGPALGGTRMWMYNSEEEALEDALRLARGMTYKNAAAGLNLGGGKTVIIGDPRKDKNEAMFRAFGRFIQGLNGRYITAEDVGTTVADMDIIYQETDYVTGISPEFGSSGNPSPATAYGVYRGMKAAAKEAFGSDSLEGKVVAVQGVGNVAYHLCRHLHEEGAKLIVTDINKEVVARAVEEFGAKAVDPNDIYGVECDIFAPCALGGIINDQTIPQLKAKVIAGSADNQLKEPRHGDIIHEMGIVYAPDYVINAGGLINVADELYGYNRERAMKKIEQIYDNIEKVFAIAKRDNIPTYVAADRMAEERIETMRKARSPFLQNGHHILSRRRAR test_MD_idx004429 test +itp O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MFPSRRKAAQLPWEDGRSGLLSGGLPRKCSVFHLFVACLSLGFFSLLWLQLSCSGDVARAVRGQGQETSGPPRACPPEPPPEHWEEDASWGPHRLAVLVPFRERFEELLVFVPHMRRFLSRKKIRHHIYVLNQVDHFRFNRAALINVGFLESSNSTDYIAMHDVDLLPLNEELDYGFPEAGPFHVASPELHPLYHYKTYVGGILLLSKQHYRLCNGMSNRFWGWGAEDDEFYRRIKGAGLQLFRPSGITTGYKTFRHLHDPAWRKRDQKRIAAQKQEQFKVDREGGLNTVKYHVASRTALSVGGAPCTVLNIMLDCDKTATPWCTFS test_MD_idx005272 test +acetyl-coa CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)C[C@@H](O)CC2(C)C)C(C)(C)CCC1 MGLMLIDWCALALVVFIGLPHGALDAAISFSMISSAKRIARLAGILLIYLLLATAFFLIWYQLPAFSLLIFLLISIIHFGMADFNASPSKLKWPHIIAHGGVVTVWLPLIQKNEVTKLFSILTNGPTPILWDILLIFFLCWSIGVCLHTYETLRSKHYNIAFELIGLIFLAWYAPPLVTFATYFCFIHSRRHFSFVWKQLQHMSSKKMMIGSAIILSCTSWLIGGGIYFFLNSKMIASEAALQTVFIGLAALTVPHMILIDFIFRPHSSRIKIKN test_WT_idx006613 test +h2o2 OC[C@H]1O[C@H](Oc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O MKAVIVFCLMALSIVDAAWKPLPENLKEDLIVYQVYPRSFKDSNGDGIGDIEGIKEKLDHFLEMGVDMFWLSPIYPSPMVDFGYDISNYTDVHPIFGTISDLDNLVSAAHEKGLKIILDFVPNHTSDQHEWFQLSLKNIEPYNNYYIWHPGKIVNGKRVPPTNWVGVFGGSAWSWREERQAYYLHQFAPEQPDLNYYNPVVLDDMQNVLRFWLRRGFDGFRVDALPYICEDMRFLDEPLSGETNDPNKTEYTLKIYTHDIPETYNVVRKFRDVLDEFPQPKHMLIEAYTNLSMTMKYYDYGADFPFNFAFIKNVSRDSNSSDFKKLVDNWMTYMPPSGIPNWVPGNHDQLRLVSRFGEEKARMITTMSLLLPGVAVNYYGDEIGMSDTYISWEDTQDPQGCGAGKENYQTMSRDPARTPFQWDDSVSAGFSSSSNTWLRVNENYKTVNLAAEKKDKNSFFNMFKKFASLKKSPYFKEANLNTRMLNDNVFAFSRETEDNGSLYAILNFSNEEQIVDLKAFNNVPKKLNMFYNNFNSDIKSISNNEQVKVSALGFFILISQDAKFGNF test_WT_idx003209 test +17alpha-hydroxyprogesterone CC1(C)S[C@@H]2[C@H](N=C(O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O MFKKRGRQTVLIAAVLAFFTASSPLLARTQGEPTQVQQKLAALEKQSGGRLGVALINTADRSQILYRGDERFAMCSTSKTMVAAAVLKQSETQHDILQQKMVIKKADLTNWNPVTEKYVDKEMTLAELSAATLQYSDNTAMNKLLEHLGGTSNVTAFARSIGDTTFRLDRKEPELNTAIPGDERDTTCPLAMAKSLHKLTLGDALAGAQRAQLVEWLKGNTTGGQSIRAGLPEGWVVGDKTGAGDYGTTNDIAVIWPEDRAPLILVTYFTQPQQDAKGRKDILAAAAKIVTEGL test_WT_idx003692 test +menadione O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1 MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHISDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV test_MD_idx000967 test +nadp+ CCCCCc1cc([O-])c(C/C=C(\C)CCC=C(C)C)c(O)c1C(=O)O MNCSAFSFWFVCKIIFFFLSFHIQISIANPRENFLKCFSKHIPNNVANPKLVYTQHDQLYMSILNSTIQNLRFISDTTPKPLVIVTPSNNSHIQATILCSKKVGLQIRTASGGHDAEGMSYISQVPFVVVDLRNMHSIKIDVHSQTAWVEAGATLGEVYYWINEKNENLSFPGGYCPTVGVGGHFSGGGYGALMRNYGLAADNIIDAHLVNVDGKVLDRKSMGEDLFWAIRGGGGENFGIIAAWKIKLVAVPSKSTIFSVKKNMEIHGLVKLFNKWQNIAYKYDKDLVLMTHFITKNITDNHGKNKTTVHGYFSSIFHGGVDSLVDLMNKSFPELGIKKTDCKEFSWIDTTIFYSGVVNFNTANFKKEILLDRSAGKKTAFSIKLDYVKKPIPETAMVKILEKLYEEDVGAGMYVLYPYGGIMEEISESAIPFPHRAGIMYELWYTASWEKQEDNEKHINWVRSVYNFTTPYVSQNPRLAYLNYRDLDLGKTNHASPNNYTQARIWGEKYFGKNFNRLVKVKTKVDPNNFFRNEQSIPPLPPHHH test_MD_idx004136 test +5,6,7,8-tetrahydrofolate OC[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO MSYQQKFRLDGERAVVTGGGRAIGLCCTEALAEAGAAVVVIERSEADAEQALALRNRGYDVEVRVGDVTDAARMDAIATELADGGRPATILVNNAGIGQSGIPAQDLTDADWLRMMDVNLNGVFWCSRAFGRSMISMKRGAIVNLGSMSGTICNRPQPQTAYNVSKAAVHHLTRSLAAEWAHHGIRVNAVAPTYIETPMVVAVEANRERIPLWLADTPMARMGTPEEVASAVLFLASGAASLMTGAIVNVDAGFTCW test_WT_idx004913 test +isocitrate c1ccc2[nH]ccc2c1 MERYESLFAQLKERKEGAFVPFVTLGDPGIEQSLKIIDTLIEAGADALELGIPFSDPLADGPTIRNATLRAFAAGVTPAQCFEMLALIRQKHPTIPIGLLMYANLVFNKGIDEFYAQCEKVGVDSVLVADVPVEESAPFRQAALRHNVAPIFICPPNADDDLLRQIASYGRGYTYLLSRAGVTGAENRAALPLNHLVAKLKEYNAAPPLQGFGISAPDQVKAAIDAGAAGAISGSAIVKIIEQHINEPEKMLAALKVFVQPMKAATRS test_MD_idx002155 test +ethanol CCCO MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAAGICRSDEHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRICKNPESNYCLKNDLGNPRGTLQDGTRRFTCSGKPIHHFVGVSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSINPMLLLTGRTWKGAIFGGFKSKESVPKLVADFMAKKFSLDALITNILPFEKINEGFDLLRSGKSIRTVLTF test_WT_idx000077 test +co2+ O=C(O)c1ccc(O)cc1 MAVQAPSKTYGFQKAPIQLTFVVVGAGLGGVAASICLRLAGHRVILLEAATELGEVGAGIQIPPPSTKILKAIGVLDAVDKVSIHPHDILVKKYKGELLSTQNLVPYVSEKYDGMYLHIHRADYHKVLVDRAEELGVEIHTNSRVVDIDFEKATVTTATGKQYSGDVIVGYDGVRSQTRALLTGDSSGAYDTGDLAYRALIKVEDMKKVPGLEKFYANPNINFWWGPTMHIVMYFLHEGEICNVVALCPDTLPKGVLKQDASQEELLDLVKGWDQDLTTVFKLITSVSKWRLQDSRELKTWVNSKTGNFIILGDASHSTLPYLASGASQAVEDGAVLAGLFSKIESRDQIPQLLQMTENLRKWRSSQVVRGSHQCQDIYHLPDGELQEIRDSYLYDKQPELGCPNRFADPVFQDFLWGYNAFDEVERAWKEFKAGGNPTYTYPNLYKPKSSGEKDVSGGGAAATLAAGNTPAAPLSASG test_WT_idx006793 test +pyruvate O=C[C@H](O)COP(=O)(O)O MTKQYKNYVNGEWKLSENEIKIYEPASGAELGSVPAMSTEEVDYVYASAKKAQPAWRSLSYIERAAYLHKVADILMRDKEKIGAVLSKEVAKGYKSAVSEVVRTAEIINYAAEEGLRMEGEVLEGGSFEAASKKKIAVVRREPVGLVLAISPFNYPVNLAGSKIAPALIAGNVIAFKPPTQGSISGLLLAEAFAEAGLPAGVFNTITGRGSEIGDYIVEHQAVNFINFTGSTGIGERIGKMAGMRPIMLELGGKDSAIVLEDADLELTAKNIIAGAFGYSGQRCTAVKRVLVMESVADELVEKIREKVLALTIGNPEDDADITPLIDTKSADYVEGLINDANDKGAAALTEIKREGNLICPILFDKVTTDMRLAWEEPFGPVLPIIRVTSVEEAIEISNKSEYGLQASIFTNDFPRAFGIAEQLEVGTVHINNKTQRGTDNFPFLGAKKSGAGIQGVKYSIEAMTTVKSVVFDIK test_WT_idx001588 test +4-coumaroyl-coa CCN1CCN(C(O)=N[C@@H](C(O)=N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O MTVRRLSCALGAALSLSALGGGPVQAAVLCTVVADAADGRILFQQGTQQACAERYTPASTFKLAIALMGADAGILQGPHEPVWNYQPAYPDWGGDAWRQPTDPARWIKYSVVWYSQLTAKALGQDRFQRYTSAFGYGNADVSGEPGKHNGTDGAWIISSLRISPLEQLAFLRKLVNRQLPVKAAAYELAENLFEAGQADGWRLYGKTGTGSPGSNGVYTAANAYGWFVGWARKDGRQLVYARLLQDERATRPNAGLRARDELVRDWPAMAGAWRP test_WT_idx012138 test +1-pentanol O=O MTASLTTKFLNNTYENPFMNASGVHCMTTQELDELANSKAGAFITKSATTLEREGNPEPRYISVPLGSINSMGLPNEGIDYYLSYVLNRQKNYPDAPAIFFSVAGMSIDENLNLLRKIQDSEFNGITELNLSCPNVPGKPQVAYDFDLTKETLEKVFAFFKKPLGVKLPPYFDFAHFDIMAKILNEFPLAYVNSINSIGNGLFIDVEKESVVVKPKNGFGGIGGEYVKPTALANVRAFYTRLRPEIKVIGTGGIKSGKDAFEHLLCGASMLQIGTELQKEGVKIFERIEKELKDIMEAKGYTSIDQFRGKLNSI test_WT_idx001719 test +acetate CC(=O)C(C)C(=O)[O-] MAELFYDADADLSIIQGRKVAVIGYGSQGHAHALSLRDSGVDVRVGLHEGSKSKAKAEEQGLRVVPVAEAAAEADVIMILVPDPIQAEVYEKDIKDNLKDGDALFFGHGLNIRYGFVKPPAGVDVCMVAPKGPGHLVRRQYEEGRGVPCLVAVEQDATGNAFALALSYAKGIGGTRAGVIRTTFTEETETDLFGEQAVLAGGVTALVKAGFETLTEAGYQPEIAYFECLHELKLIVDLMYEGGLEKMRWSISETAEWGDYVTGPRIITDVTKAEMRKVLAEIQDGTFAKNWMDEYHGGLKKYNEYKKQDSEHLLETTGKELRKLMSWVDEEA test_WT_idx005977 test +cortisone N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTSTDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE test_MD_idx000779 test +atp N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O MTRKQATIAVRSGLNDDEQYGCVVPPIHLSSTYNFTGFNEPRAHFYSRRGNPTRDVVQRALAELEGGAGAVLTNTGMSAIHLVTTVFLKPGDLLVAPHDCYGGSYRLFDSLAKRGCYRVLFVDQGDEQALRAALAEKPKLVLVESPSNPLLRVVDIAKICHLAREVGAVSVVDNTFLSPALQNPLALGADLVLHSCTKYLNGHSDVVAGVVIAKDPDVVTELAWWANNIGVTGGAFDSYLLLRGLRTLVPRMELAQRNAQAIVKYLQTQPLVKKLYHPSLPENQGHEIAARQQKGFGAMLSFELDGDEQTLRRFLGGLSLFTLAYSLGGVESLISHAATMTHAGMAPEARAAAGISETLLRISTGIEDGEDLIADLENGFRAANKG test_MD_idx005746 test +d-fructose N[C@@H](Cc1ccc(O)cc1)C(=O)O MSLVEKTSIIKDFTLFEKMSEHEQVVFCNDPATGLRAIIAIHDTTLGPALGGCRMQPYNSVEEALEDALRLSKGMTYKCAASDVDFGGGKAVIIGDPQKDKSPELFRAFGQFVDSLGGRFYTGTDMGTNMEDFIHAMKETNCILGVPEAYGGGGDSSIPTAMGVLYGIKATNKMLFGKDDLGGVTYAIQGLGKVGYKVAEGLLEEGAHLFVTDINEQTLEAIQEKAKTTSGSVTVVASDEIYSQEADVFVPCAFGGVVNDETMKQFKVKAIAGSANNQLLTEDHGRHLADKGILYAPDYIVNSGGLIQVADELYEVNKERVLAKTKHIYDAILEVYQQAELDQITTMEAANRMCEQRMAARGRRNSFFTSSVKPKWDIRN test_MD_idx000770 test +d-serine N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MGWSCLVTGAGGLLGQRIVRLLVEEKELKEIRALDKAFRPELREEFSKLQNRTKLTVLEGDILDEPFLKRACQDVSVVIHTACIIDVFGVTHRESIMNVNVKGTQLLLEACVQASVPVFIYTSSIEVAGPNSYKEIIQNGHEEEPLENTWPTPYPYSKKLAEKAVLAANGWNLKNGDTLYTCALRPTYIYGEGGPFLSASINEALNNNGILSSVGKFSTVNPVYVGNVAWAHILALRALRDPKKAPSVRGQFYYISDDTPHQSYDNLNYILSKEFGLRLDSRWSLPLTLMYWIGFLLEVVSFLLSPIYSYQPPFNRHTVTLSNSVFTFSYKKAQRDLAYKPLYSWEEAKQKTVEWVGSLVDRHKETLKSKTQ test_WT_idx004903 test +nadph O=C([O-])C(=O)c1ccccc1 MTPQKSDACSDPVYTVGDYLLDRLAELGVSEIFGVPGDYNLQFLDHIVAHPTIRWVGSANELNAGYAADGYGRLRGMSAVVTTFGVGELSVTNAIAGSYAEHVPVVHIVGGPTKDAQGTRRALHHSLGDGDFEHFLRISREITCAQANLMPATAGREIDRVLSEVREQKRPGYILLSSDVARFPTEPPAAPLPRYPGGTSPRALSLFTKAAIELIADHQLTVLADLLVHRLQAVKELEALLAADVVPHATLMWGKSLLDESSPNFLGIYAGAASAERVRAAIEGAPVLVTAGVVFTDMVSGFFSQRIDPARTIDIGQYQSSVADQVFAPLEMSAALQALATILTGRGISSPPVVPPPAEPPPAMPARDEPLTQQMVWDRVCSALTPGNVVLADQGTSFYGMADHRLPQGVTFIGQPLWGSIGYTLPAAVGAAVAHPDRRTVLLIGDGAAQLTVQELGTFSREGLSPVIVVVNNDGYTVERAIHGETAPYNDIVSWNWTELPSALGVTNHLAFRAQTYGQLDDALTVAAARRDRMVLVEVVLPRLEIPRLLGQLVGSMAPQ test_WT_idx012752 test +benzo[a]pyrene-7,8-diol CO[C@@]1(N=C(O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@@H]21 MSLNVKQSRIAILFSSCLISISFFSQANTKGIDEIKNLETDFNGRIGVYALDTGSGKSFSYRANERFPLCSSFKGFLAAAVLKGSQDNRLNLNQIVNYNTRSLEFHSPITTKYKDNGMSLGDMAAAALQYSDNGATNIILERYIGGPEGMTKFMRSIGDEDFRLDRWELDLNTAIPGDERDTSTPAAVAKSLKTLALGNILSEHEKETYQTWLKGNTTGAARIRASVPSDWVVGDKTGSCGAYGTANDYAVVWPKNRAPLIISVYTTKNEKEAKHEDKVIAEASRIAIDNLK test_WT_idx003612 test +nadh Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MHRARNVRSHTGEYAPDILVVGSCFLDYVGYVDHMPQVGETMHSVSFHKGFGGKGANQAVAAGRLGAKVAMVSMVGTDGDGSDYIKELERNGVDTAYMFRTGKSSTGLAMILVDTKSSNNEIVICPNATNHFTPELLRAQTNNYERILHTGLKYLICQNEIPLPTTLDTIKEAHSRGVYTVFNSAPAPKPAEVEQIKPFLPYVSLFCPNEVEATLITGVKVTDTESAFSAIKALQQLGVRDVVITLGAAGFVLSENGAEPVHVTGKHVKAVDTTGAGDCFVGSMVYFMSRGRNLLEACKRANECAAISVTRKGTQLSYPHPSELPAGVM test_WT_idx009558 test +gemcitabine monophosphate O=C(O)CCC(=O)C(=O)O MSSWDVSMSNHAGLVFSPIRTVSDNAKPSPSPKPIIKLSVGDPTLDKNLLTSAAQIKKLKEAIDSQECNGYFPTVGSPEAREAVATWWRNSFVHKEELKSTIVKDNVVLCSGGSHGILMAITAICDAGDYALVPQPGFPHYETVCKAYGIGMHFYNCRPENDWEADLDEIRRLKDDKTKLLIVTNPSNPCGSNFSRKHVEDIVRLAEELRLPLFSDEIYAGMVFKGKDPNATFTSVADFETTVPRVILGGTAKNLVVPGWRLGWLLYVDPHGNGPSFLEGLKRVGMLVCGPCTVVQAALGEALLNTPQEHLDQIVAKIEESAMYLYNHIGECIGLAPTMPRGAMYLMSRIDLEKYRDIKTDVEFFEKLLEEENVQVLPGTIFHAPGFTRLTTTRPVEVYREAVERIKAFCQRHAAV test_MD_idx005857 test +4-hydroxy-2-oxoglutarate CC([O-])=N[C@@H]1[C@@H](O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)[C@@H](OS(=O)(=O)O)[C@@H](CO)O[C@H]1O MLILSFLCPAFLNAQIVTDERMFSFEEPQLPACITGVQSQLGISGAHYKDGKHSLEWTFEPNGKLELRKDLKFEKKDPTGKDLYLSAFIVWIYNEQPQDAAIEFEFLKDGRKCASFPFGINFKGWRAAWVCYERDMQGTPEEGMNELRIVAPNAKGRLFIDHLITATKVDARQQTADLQVPFVNAGTTNHWLVLYKHSLLKPDIELTPVSDRQRQEMKLLEKRFRDMIYTKGKVTEKEAETIRKKYDLYQITYKDGQVSGVPIFMVRASEAYERMIPDWDKDMLTKMGIEMRAYFDLMKRIAVAYNNSEAGSPVREEMKRKFLAMYDHITDQGVAYGSCWGNINHYGYSVRGLYPAYFLMKDVLREEGKLLEAERTLRWYAITNEVYPKPEGNGIDMDSFNTQTTGRIASILMMEDTPEKLQYLKSFSRWIDYGCRPAPGLAGSFKVDGGAFHHRNNYPAYAVGGLDGATNMIYLFSRTSLAVSELAHRTVKDVLLAMRFYCNKLNFPLSMSGRHPDGQGKLVPMHYAMMAIAGTPDGKGDFDKEMASAYLRLVSSDSSSAEQAPEYMPKVSNAQERKIAKRLVENGFRAESDPQGNLSLGYGCVSVQRRENWSAVARGHSRYLWAAEHYLGHNLYGRYLAHGSLQILTAPPGQTVTPATSGWQQEGFDWNRIPGVTSIHLPLDLLKANVLNVDTFSGMEEMLYSDEAFAGGLSQGKMNGNFGMKLHEHDKYNGTHRARKSYHFIDGMIVCLGSDIENTNTDYPTETTIFQLAVTDKAAHDYWKNNAGEGKVWMDHLGTGYYVPVPARFEKNFPQYSRMQDTGKETKGDWVSLIIDHGKAPKAGSYEYAILPGTDRKTMTAFAKKPAYSVLQQDRNAHILESPSDRITSYVLFETPQSLLPGGLLQRTDTSCLVMVRKESADKVLLTVAQPDLALYRGPSDEAFDKDGKRMERSIYSRPWIDNESGEIPVTVTLKGRWKVAETPFCKVVSEDKKQTVLRFLCKDGASYEVELEK test_MD_idx008298 test +diisopropyl fluorophosphate CC(C)[C@H](C)C[C@H](O)[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C MQPPASAGLFRSPENLPWPYNYMDYLVAGFLVLTAGILLRPWLWLRLRNSKTKDGDEEEDNEEKKKGMIPNGSLGWPVIGETLNFIACGYSSRPVTFMDKRKSLYGKVFKTNIIGTPIIISTDAEVNKVVLQNHGNTFVPAYPKSITELLGENSILSINGPHQKRLHTLIGAFLRSPHLKDRITRDIEASVVLTLASWAQLPLVHVQDEIKKMTFEILVKVLMSTSPGEDMNILKLEFEEFIKGLICIPIKFPGTRLYKSLKAKERLIKMVKKVVEERQVAMTTTSPANDVVDVLLRDGGDSEKQSQPSDFVSGKIVEMMIPGEETMPTAMTLAVKFLSDNPVALAKLVEENMEMKRRKLELGEEYKWTDYMSLSFTQNVINETLRMANIINGVWRKALKDVEIKGYLIPKGWCVLASFISVHMDEDIYDNPYQFDPWRWDRINGSANSSICFTPFGGGQRLCPGLELSKLEISIFLHHLVTRYSWTAEEDEIVSFPTVKMKRRLPIRVATVDDSASPISLEDH test_WT_idx006837 test +maltotriose CCOP(=O)(OCC)Oc1ccc([N+](=O)[O-])cc1 MRIPLVGKEPIEAKDMGFTLIHEHLRVFSEAVRQQWPHLYNEDEELRNAVNEVKRAMQFGVKTIVDPTVMGLGRDIRFMEKVVKTTGINLVAGTGIYIYVDLPFYFLNRSIDEIADLFIHDIKEGIQATSNKAGFVKIAADEPGITKDVEKVIRAAAITHKEAKVPIITHSNAHNNTGLEEQRILMEEGVDPGKILIGHLGDTDNTDYIKKIADKGSFIGLDRYGLDLFLPVDKRNETTLKLIKDGYSDRIMISHDYCCTIDWGTARPELKPKLAPRWSMALIFEDTIPFLKKNGVSEEVIDIIFKENPKKFFS test_MD_idx006886 test +agmatine Cc1cc(=O)oc2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)ccc12 MFPSRRKAAQLPWEDGRSGLLSGGLPRKCSVFHLFVACLSLGFFSLLWLQLSCSGDVARAVRGQGQETSGPPRACPPEPPPEHWEEDASWGPHRLAVLVPFRERFEELLVFVPHMRRFLSRKKIRHHIYVLNQVDHFRFNRAALINVGFLESSNSTDYIAMHDVDLLPLNEELDYGFPEAGPFHVASPELHPLYHYKTYVGGILLLSKQHYRLCNGMSNRFWGWGKEDDEFYRRIKGAGLQLFRPSGITTGYKTFRHLHDPAWRKRDQKRIAAQKQEQFKVDREGGLNTVKYHVASRTALSVGGAPCTVLNIMLDCDKTATPWCTFS test_MD_idx005266 test +atp CC(C)CC(=O)C(=O)O MASVHGTTYELLRRQGIDTVFGNPGSNELPFLKDFPEDFRYILALQEACVVGIADGYAQASRKPAFINLHSAAGTGNAMGALSNAWNSHSPLIVTAGQQTRAMIGVEALLTNVDAANLPRPLVKWSYEPASAAEVPHAMSRAIHMASMAPQGPVYLSVPYDDWDKDADPQSHHLFDRHVSSSVRLNDQDLDILVKALNSASNPAIVLGPDVDAANANADCVMLAERLKAPVWVAPSAPRCPFPTRHPCFRGLMPAGIAAISQLLEGHDVVLVIGAPVFRYHQYDPGQYLKPGTRLISVTCDPLEAARAPMGDAIVADIGAMASALANLVEESSRQLPTAAPEPAKVDQDAGRLHPETVFDTLNDMAPENAIYLNESLSTTAQMWQRLNMRNPGSYYFCAAGGLGFALPAAIGVQLAEPERQVIAVIGDGSANYSISALWTAAQYNIPTIFVIMNNGTYGYLRWFAGVLEAENVPGLDVPGIDFRALAKGYGVQALKADNLEQLKGSLQEALSAKGPVLIEVSTVSPVK test_MD_idx007960 test +l-aspartate Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 MATPPKRSCPSFSASSEGTRIKKISIEGNIAAGKSTFVNILKQLCEDWEVVPEPVARWCNVQSTQDEFEELTMSQKNGGNVLQMMYEKPERWSFTFQTYACLSQIRAQLASLNGKLKDAEKPVLFFERSVYSNRYIFASNLYESECMNETEWTIYQDWHDWMNNQFGQSLELDGIIYLQATPETCLHRIYLRGRNEEQGIPLEYLEKLHYKHESWLLHRTLKTNFDYLQEVPILTLDVNEDFKDKYESLVEKVKEFLSTL test_MD_idx006176 test +nad+ N[C@H](COP(=O)(O)O)Cc1cnc[nH]1 MKKLDYHFHSHFSADSEELPRKHVTEAIAHGLEEICFTEHRDFYFPGMDFSLNLPEYFQEINRLQAEFKDKIKIKIGLEMGIDLRFKSEINQFIDSAPFDFVIASVHEIGDIEVYDGTEFYLQKIKEEAQREYLLACLDVVQNFENYNSFGHLDYVARYGPYTDKSIKFAENREILFEILRALASKEKALEINTRLFDDPKTEQFYSDLLINFKKLGGKFITLGTDSHIAKRDWLSIHKARTLIKKAGFHELATFSGMKIDKNKKSIKE test_WT_idx010751 test +cefcapene CCCCBr MTEKSPHSAFGDGAKAYDVPAFGLQIHTVEHGSGAPIVFLHGNPTSSYLWRHIFRRLHGHGRLLAVDLIGYGQSSKPDIEYTLENQQRYVDAWFDALDLRNVTLVLQDWGAAFGLNWASRNPDRVRAVAFFEPVLRNIDSVDLSPEFVTRRAKLRQPGEGEIFVQQENRFLTELFPWFFLTPLAPEDLRQYQTPFPTPHSRKAILAGPRNLPVDGEPASTVAFLEQAVNWLNTSDTPKLLLTFKPGFLLTDAILKWSQVTIRNLEIEAAGAGIHFVQEEQPETIARLLDAWLTRIAGN test_MD_idx007769 test +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MLYANPNTESSPVGFRKKYDNFI test_WT_idx000157 test +fumarate CC=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MIVKPMVRNNICLNAHPQGCKKGVEDQIEYTKKRITAEVKAGAKAPKNVLVLGCSNGYGLASRITAAFGYGAATIGVSFEKAGSETKYGTPGWYNNLAFDEAAKREGLYSVTIDGDAFSDEIKAQVIEEAKKKGIKFDLIVYSLASPVRTDPDTGIMHKSVLKPFGKTFTGKTVDPFTGELKEISAEPANDEEAAATVKVMGGEDWERWIKQLSKEGLLEEGCITLAYSYIGPEATQALYRKGTIGKAKEHLEATAHRLNKENPSIRAFVSVNKGLVTRASAVIPVAPLYLASLFKVMKEKGNHEGCIEQITRLYAERLYRKDGTIPVDEENRIRIDDWELEEDVQKAVSALMEKVTGENAESLTDLAGYRHDFLASNGFDVEGINYEAEVERFDRI test_MD_idx004206 test +l-malate NO MRHGDISSSNDTVGVAVVNYKMPRLHTAAEVLDNARKIAEMIVGMKQGLPGMDLVVFPEYSLQGIMYDPAEMMETAVAIPGEETEIFSRACRKANVWGVFSLIGERHEEHPRKAPYNTLVLIDNNGEIVQKYRKIIPWCPIEGWYPGGQTYVSEGPKGMKISLIICDDGNYPEIWRDCAMKGAELIVRCQGYMYPAKDQQVMMAKAMAWANNCYVAVANAAGFDGVYSYFGHSAIIGFDGRTLGECGEEEMGIQYAQLSLSQIRDARANDQSQNHLFKILHRGYSGLQASGDGDRGLAECPFEFYRTWVTDAEKARENVERLTRSTTGVAQCPVGRLPYEGLEKEA test_MD_idx001873 test +nad+ N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1 MIVVLVDPRRPALVPVDAVEFLTGDVQYTEEMPVKVPWSLPSARPAYDGEDAPVLLSSDPEHPVVKARLAAGDRLIAAPEPQPGERLVDAVALMDKLRTSGPWESEQTHDSLRRYLLEETYELFDAVRSGNADELREELGDVLLQVLFHARIAEDAPHHPFSIDDVADALVRKLGNRVPAVLAGESISLDEQLAQWEERKAQEKKVKARASSMDDVPTGQPALALAQKVLARVSQAGLPAELIPASLTSVSVSADTDSENELRTAVLEFMDTVREVEAAVAAGRRGEDVPEELDVAPLGVISEDEWRAYWPGAESSASEAEPEE test_WT_idx003903 test +syringaldazine O=[N+]([O-])c1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1 MKYQLFLSLALCVGLGASAQTLPYQNPNLSAKERAVDLCSRLTLEEKAMLMLDESPAIPRLGIKKFFWWSEALHGAANMGNVTNFPEPVGMAASFNPHLLFKVFDIASTEFRAQYNHRMYDLNGEDMKMRSLSVWTPNVNIFRDPRWGRGQETYGEDPYLTSVMGVQVVKGLQGPEDARYRKLWACAKHYAVHSGPEYTRHTANLTDVSARDFWETYMPAFKTLVKDAKVREVMCAYQRLDDDPCCGSTRLLQQILRDEWGFEYLVVSDCGAVSDFYENHKSSSDAVHGTSKAVLAGTDVECGFNYAYKSLPEAVRKGLLSEKEVDKHVIRLLEGRFDLGEMDDPSLVEWSKIPYSAMSTKASANVALDMARQTIVLLQNKNNILPLKKNAEKIAIIGPNAHNEPMMWGNYNGTPNHTVTILDGVKAKQKKLVYIPGCDLTNDKVMECHLATDCVTPDGKKGLKGTFWNNTEMAGKPFTTEYYTKPVNVTTAGMHVFAPNLPIEDFSAKYETTFTAKEAGEYVVNVESTGHFELYVNGKQQFVNHIWRATPTRTVLKAEKGQKFDIEVRFQTVKTWGASMKIDVARELNIDYQETIAQLKGINKVIFCGGIAPSLEGEEMPVNIEGFKGGDRTSIELPKVQREFLKALKAAGKQVIYVNCSGSAIALQPETESCDAIVQAWYPGQEGGTAVADVLFGDYNPGGKLSVTFYKNDQQLPDYEDYSMKGRTYRYFDDALFPFGYGLSYTTFEVGEAKVEAATDGALYNVQIPVTNTGTKNGSETIQLYIRNLQDPDGPLKSLRGFERLDIKAGKTATANLKLTKESLEFWDAETNTMRTKPGKYEILYGTSSLDKDLKKLTITL test_WT_idx011293 test +n2-acetyl-l-ornithine Cc1cc(=O)oc2cc(N=C(O)C(Cc3ccccc3)N=C(O)C(C)N=C(O)C(C)N)ccc12 MGLQACLLGLFALILSGKCSYSPEPDQRRTLPPGWVSLGRADPEEELSLTFALRQQNVERLSELVQAVSDPSSPQYGKYLTLENVADLVRPSPLTLHTVQKWLLAAGAQKCHSVITQDFLTCWLSIRQAELLLPGAEFHHYVGGPTETHVVRSPHPYQLPQALAPHVDFVGGLHRFPPTSSLRQRPEPQVTGTVGLHLGVTPSVIRKRYNLTSQDVGSGTSNNSQACAQFLEQYFHDSDLAQFMRLFGGNFAHQASVARVVGQQGRGRAGIEASLDVQYLMSAGANISTWVYSSPGRHEGQEPFLQWLMLLSNESALPHVHTVSYGDDEDSLSSAYIQRVNTELMKAAARGLTLLFASGASGAGCWSVSGRHQFRPTFPASSPYVTTVGGTSFQEPFLITNEIVDYISGGGFSNVFPRPSYQEEAVTKFLSSSPHLPPSSYFNASGRAYPDVAALSDGYWVVSNRVPIPWVSGTSASTPVFGGILSLINEHRILSGRPPLGFLNPRLYQQHGAGLFDVTRGCHESCLDEEVEGQGFCSGPGWDPVTGWGTPNFPALLKTLLNP test_MD_idx007225 test +dihydroartemisinic aldehyde N=C(O)CC(=O)O MNDRAPHPERSGRVTPDHLTDLASYQAAYAAGTDAADVISDLYARIKEDGENPIWISLLPLESALAMLADAQQRKDKGEALPLFGIPFGVKDNIDVAGLPTTAGCTGFARTPRQHAFVVQRLVDAGAIPIGKTNLDQFATGLNGTRTPFGIPRCVFNENYVSGGSSSGSAVAVANGTVPFSLGTDTAGSGRIPAAFNNLVGLKPTKGLFSGSGLVPAARSLDCISVLAHTVDDALAVARVAAGYDADDAFSRKAGAAALTEKSWPRRFNFGVPAAEHRQFFGDAEAEALFNKAVRKLEEMGGTCISFDYTPFRQAAELLYAGPWVAERLAAIESLADEHPEVLHPVVRDIILSAKRMSAVDTFNGIYRLADLVRAAESTWEKIDVMLLPTAPTIYTVEDMLADPVRLNSNLGFYTNFVNLMDLSAIAVPAGFRTNGLPFGVTFIGRAFEDGAIASLGKAFVEHDLAKGNAATAAPPKDTVAIAVVGAHLSDQPLNHQLTESGGKLRATTRTAPGYALYALRDATPAKPGMLRDQNAVGSIEVEIWDLPVAGFGAFVSEIPAPLGIGTITLEDGSHVKGFLCEPHAIETALDITHYGGWRAYLAAQ test_WT_idx011748 test +phosphoenolpyruvate O=C([O-])C(=O)CC(O)C(=O)[O-] MLGPQVWSSVRQGLSRSLSRNVGVWASGEGKKVDIAGIYPPVTTPFTATAEVDYGKLEENLHKLGTFPFRGFVVQGSNGEFPFLTSSERLEVVSRVRQAMPKNRLLLAGSGCESTQATVEMTVSMAQVGADAAMVVTPCFYRGRMSSAALIHHYTKVADLSPIPVVLYSVPANTGLDLPVDAVVTLSQHPNIVGMKDSGGDVTRIGLIVHKTRKQDFQVLAGSAGFLMASYALGAVGGVCALANVLGAQVCQLERLCCTGQWEDAQKLQHRLIEPNAAVTRRFGIPGLKKIMDWFGYYGGPCRAPLQELSPAEEEALRMDFTSNGWL test_MD_idx008130 test +nad+ OCCCO MSYRMFDYLVPNVNFFGPNAISVVGERCQLLGGKKALLVTDKGLRAIKDGAVDKTLHYLREAGIEVAIFDGVEPNPKDTNVRDGLAVFRREQCDIIVTVGGGSPHDCGKGIGIAATHEGDLYQYAGIETLTNPLPPIVAVNTTAGTASEVTRHCVLTNTETKVKFVIVSWRNLPSVSINDPLLMIGKPAALTAATGMDALTHAVEAYISKDANPVTDAAAMQAIRLIARNLRQAVALGSNLQARENMAYASLLAGMAFNNANLGYVHAMAHQLGGLYDMPHGVANAVLLPHVARYNLIANPEKFADIAELMGENITGLSTLDAAEKAIAAITRLSMDIGIPQHLRDLGVKEADFPYMAEMALKDGNAFSNPRKGNEQEIAAIFRQAF test_WT_idx005092 test +5alpha-pregnan-3alpha,20alpha-diol CC(=O)OC[C@H](N)C(=O)O MASRIAKDVTELIGNTPLVYLNNVAEGCVGRVAAKLEMMEPCSSVKDRIGFSMISDAEKKGLIKPGESVLIEPTSGDTGVGLAFTAAAKGYKLIITMPASMSTERRIILLAFGVELVLTDPAKGMKGAIAKAEEILAKTPNGYMLQQFENPANPKIHYETTGPEIWKGTGGKIDGFVSGIGTGGTITGAGKYLKEQNANVKLYGVEPVESAILSGGKPGPHKIQGIGAGFIPSVLNVDLIDEVVQVSSDESIDMARQLALKEGLLVGISSGAAAAAAIKLAQRPENAGKLFVAIFPSFGERYLSTVLFDATRKEAEAMTFEA test_MD_idx001237 test +c-di-gmp O=[N+]([O-])c1ccc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)cc1 MNVASRVVVNADRVKGTINRNIYGHFSEHLGRCIYEGLWVGEDSPIPNTNGIRNDVLEALKQMKIPVLHWPGGCFADEYHWKDGVGPREKRKRMVNTHWGGVIENNHFGTHEFMMLCELLGCEPYISGNVGSGTVQEMSEWVEYITFDGESPMANWRRENGREKPWRIKYWGVGNENWFCGGNMRAEYYADLYRQFQTYLRNYGDNKLHKIACGANTADYHWTEVLMKQAAPFMHGLSLHYYTVPGPWEKKGPATGFTTDEWWVTLKKALFMDRLVTKHSAIMDVYDPDKRIDLIVDEWGTWYDVEPGTNPGFLYQQNSIRDALVAGATLHIFHRHCDRVRMANIAQLVNVMQSVILTEGERMLLTPTYHVFNMFKVHQDAELLDTWESVERTGPEGELPKVSVSASRAADGKIHISLCNLDFETGASVDIELRGLNGGVSATGTTLTSGRIDGHNTFDEPERVKPAPFRDFKLEGGHLNASLPPMSVTVLELTAG test_MD_idx007065 test +adenosine 2',5'-bisphosphate CN(C)[C@@H]1C(=O)C(C(=N)O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)cccc4[C@@](C)(O)[C@H]3C[C@@H]12 MTMRIDTDKQMNLLSDKNVAIIGGGPVGLTMAKLLQQNGIDVSVYERDNDREARIFGGTLDLHKGSGQEAMKKAGLLQTYYDLALPMGVNIADEKGNILSTKNVKPENRFDNPEINRNDLRAILLNSLENDTVIWDRKLVMLEPGKKKWTLTFENKPSETADLVILANGGMSKVRKFVTDTEVEETGTFNIQADIHQPEINCPGFFQLCNGNRLMASHQGNLLFANPNNNGALHFGISFKTPDEWKNQTQVDFQNRNSVVDFLLKEFSDWDERYKELIHTTLSFVGLATRIFPLEKPWKSKRPLPITMIGDAAHLMPPFAGQGVNSGLVDALILSDNLADGKFNSIEEAVKNYEQQMFIYGKEAQEESTQNEIEMFKPDFTFQQLLNV test_WT_idx006780 test +l-threonate CCCCC(O)=N[C@H]1CCOC1=O MNRRELLKSGLLAGTLSFMPFSNVFAETKLFSEKTEDDLSGFKKIKLGELELFILTDGYIHEENLISFAPRGNVAELKTILKDNFRADHYIDMAINILLVKTKEKLILMDTGMGIFADERTGFLLKSLQKAGFSAHDITDIFLSHAHPDHIGGVVDKQNKLVFPNASIFISKIEHDFWINASIKDFNNSALKAHPERLNQIIPALQNILKAIQPKLKFYDLNKTLYSHFNFQLAPGHTPGLTVTTISSGNEKLMYVADLIHSDVILFPHPDWGFSGDTDLDIATASRKKFLKQLADTKARAFTSHLPWPGLGFTKVKAPGFEWIPESFMN test_WT_idx010629 test +acetyl-coa N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 MNAIADVQSSRDLRNLPINQVGIKDLRFPITLKTAEGTQSTVARLTMTVYLPAEQKGTHMSRFVALMEQHTEVLDFAQLHRLTAEMVALLDSRAGKISVSFPFFRKKTAPVSGIRSLLDYDVSLTGEMKDGAYGHSMKVMIPVTSLCPCSKEISQYGAHNQRSHVTVSLTSDAEVGIEEVIDYVETQASCQLYGLLKRPDEKYVTEKAYENPKFVEDMVRDVATSLIADKRIKSFVVESENFESIHNHSAYAYIAYP test_WT_idx012211 test +chorismate O=C(O)CCC(=O)c1ccccc1C(=O)O MLTEQPNWLMQRAQLTPERIALIYEDQTVTFAELFAASKRMAEQLAAHSVRKGDTAAILLQNRAEMVYAVHACFLLGVKAVLLNTKLSTHERLFQLEDSGSGFLLTDSSFEKKEYEHIVQTIDVDELMKEAAEEIEIEAYMQMDATATLMYTSGAAGKPKGVQQTFGNHYFSAVSSALNLGITEQDRWLIALPLFHISGLSALFKSVIYGMTVVLHQRFSVSDVLHSINRHEVTMISAVQTMLASLLEETNRCPESIRCILLGGGPAPLPLLEECREKGFPVFQSYGMTETCSQIVTLSPEFSMEKLGSAGKPLFSCEIKIERDGQVCEPYEHGEIMVKGPNVMKSYFNRESANEASFQNGWLKTGDLGYLDNEGFLYVLDRRSDLIISGGENIYPAEVESVLLSHPAVAEAGVSGAEDKKWGKVPHAYLVLHKPVSAGELTDYCKERLAKYKIPAKFFVLDRLPRNASNKLLRNQLKDARKGELL test_MD_idx009179 test +o2 [Mg+2] MAYRFIKWFEELSKNDVPLVGGKGANLGEMTNAGIPVPPGFCVTAEAYKYFVENVKVSKEDVKRILGEKVNKGTISEVLAQAPDEPRPLQDWIMDIISKTDVDDSKMLQENTEAIRTLIKSLDMPSEIAEEIKQAYKELSQRFGQEEVYVAVRSSATAEDLPEASFAGQQETYLDVLGADDVIDKVKRCWASLWTARATFYRAKQGFDHSKVYLSAVVQKMVNSEKSGVMFTANPVTNNRNEIMINASWGLGEAVVSGAVTPDEYIVEKGTWKIKEKVIAKKEVMVIRNPETGRGTVMVKVAEYLGPEWVEKQVLTDEQIIEVAKMGQKIEDHYGWPQDIEWAYDKDDGKLYIVQSRPITTLKEEATAEEAEEVEEAEVILKGLGASPGIGAGRVVVIFDASEIDKVKEGDILVTTMTNPDMVPAMKRAAAIVTDEGGRTSHAAIVSRELGIPCVVGTKEATKKLKTGMYVTVDGTRGLVYKGIVKSLVKKKEEAKAEGGQVVVAGAPLVTGTMVKVNVSMPEVAERAAATGADGVGLLRAEHMILSIGQHPIKFIKEGKEEELVEKLAEGIEKVAAAFYPRPVWYRTLDAPTNEFREMPGGEDEPEERNPMLGWRGIRRGLDQPELLRAEFKAIKKVVEKGYNNIGVMLPLVSHPEQIREAKRIAREVGLEPHKDVAWGVMIEVPAAAIIIEDLIKEGIDFVSFGTNDLTQYTLAIDRDNERVAKLYDETHPAVLKLIKHVIKVCKRYGVETSICGQAGSDPKMARILVRLGIDSISANPDAVQLIRQVVAQEERKLMLEAARKQLFEEEEEEELF test_WT_idx002893 test +amp COC(=O)[C@H]1[C@@H](OC(=O)c2ccccc2)C[C@@H]2CC[C@H]1N2C MVDGNYSVASNVMVPMRDGVRLAVDLYRPDADGPVPVLLVRNPYDKFDVFAWSTQSTNWLEFVRDGYAVVIQDTRGLFASEGEFVPHVDDEADAEDTLSWILEQAWCDGNVGMFGVSYLGVTQWQAAVSGVGGLKAIAPSMASADLYRAPWYGPGGALSVEALLGWSALIGRQLITSRSDARPEDAADFVQLAAICNDVAGAASVTPLAEQPLLGRLIPWVIDQVVDHPDNDESWQSISLFERLGGLATPALITAGWYDGFVGESLRTFVAVKDNADARLVVGPWSHSNLTGRNADRKFGCAATYPIQEATTMHKAFFDRHLRGETDALAGVPKVRLFVMGIDEWRDETDWPLPDTAYTPFYLGGSGAANTSTGGGTLSTSISGTESADTYLYDPADPVPSLGGTLLFHNGDNGPADQRPIHDRDDVLCYSTEVLTDPVEVTGTVSARLFVSSSAVDTDFTAKLVDVFPDGRAIALCDGIVRMRYRETLVNPTLIEAGEIYEVAIDMLATSNVFLPGHRIMVQVSSSNFPKYDRNSNTGGVIAREQLEEMCTAVNRIHRGPEHPSHIVLPIIKR test_MD_idx006702 test +3,4-dichlorobenzaldehyde CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MKKQVTFKPFRLSPVDHSLPKVYIFKSLYFRGVDDTGSLSRLQDGIDRLISCLPFLSGEVVPCADIPDKVGVLQVQMPCPSLQEIPMLLVKSYPNHTWPAASTSERWRNTALLDQSYRPLPDFIPPSKPRPVLRFQANFLADGLMLCMGYNHSVFDGTGAGNILEMLADCCRANPNSILALPTNGDIESELRGLLSSPGVAVANASQEAYAINCAHTEVEPEPSSAMLYCWPFLLSSEKIECLQEACNSLLPHIVRLYSGTQSSLINQDTNWPHILSSNDVLTALLAVSIEKAREATGALGHMSRSLAMAVNLRERLKPMPRHYLGNLVTTVWVSHHRPAVKDLETMVLPVPACNRHEIDRDDLLWITHVAFRIRLGLNAINEEHIRGLIHYLHSQDDWEQIGIHFTDPIFISSWRHLKVYELDFGPTIGHAEHFEMDVGTTDGVCVVMPANTRAVGKTKKAPWDIRIVLNPEVLQALIASAIFGWAMVKDAST test_WT_idx008285 test +nadph NC(=O)c1ccncc1 MGIKLPTLEDLREISKQFNLDLEDEELKSFLQLLKLQLESYERLDSLPDYTPRVKYQRTLGRPPMKEENPYGALVWITSIKGKEEGKLKGKRICIKDNVMIAGIPMLNGSKMLEGFVPHMDATVVSRILDEAGEIVAKTTCEDLCFSGGSHTSYPWPVLNPRNPEYMAGGSSSGSAVAVASGYCDMAVGGDQGGSIRIPSSWVGIYGLKPTHGLVPYTGAFSIEPTLDHLGPMANTVKDVALLLEVIAGRDELDSRQPDSLPPPPVKPYSKLIDGDVKDMKVGIVKEGFNWSNSEKDVDELVLDSAKKLEDYGIKVEDTSIPLHRMGLDIWTPIAIEGATATMILGSGVGWGRKGLFETQIADFFGNSLKSRARDLPNTVKGVLMLGYLMIKMYNNRYYAKARNLSIVLKEAYDSALRKYDALIMPTTPMKAMRYKSEPGFDEYFIMALGMINNTAPFDVTGHPAMNIPVGYSNGLPVGLMIIGRHFEEDKVLKLANVFERIKK test_WT_idx011707 test +dehydroascorbate CCCCCCCCC(C)=O MKAARLHEYNKPLRIEDVDYPRLEGRFDVIVRIAGAGVCHTDLHLVQGMWHELLQPKLPYTLGHENVGYIEEVAEGVEGLEKGDPVILHPAVTDGTCLACRAGEDMHCENLEFPGLNIDGGFAEFMRTSHRSVIKLPKDISREKLVEMAPLADAGITAYRAVKKAARTLYPGAYVAIVGVGGLGHIAVQLLKVMTPATVIALDVKEEKLKLAERLGADHVVDARRDPVKQVMELTRGRGVNVAMDFVGSQATVDYTPYLLGRMGRLIIVGYGGELRFPTIRVISSEVSFEGSLVGNYVELHELVTLALQGKVRVEVDIHKLDEINDVLERLEKGEVLGRAVLIP test_WT_idx004725 test +h2o2 CCCCCCCCCCCCCCCCOCC(O)COP(=O)([O-])OCC[N+](C)(C)C MKGKLLKGVLSLGVGLGALYSGTSAQAEASTNQNDTLKVMTHNVYMLSTNLYPNWGQTERADLIGAADYIKNQDVVILNEVFDNSASDRLLGNLKKEYPNQTAVLGRSSGSEWDKTLGNYSSSTPEDGGVAIVSKWPIAEKIQYVFAKGCGPDNLSNKGFVYTKIKKNDRFVHVIGTHLQAEDSMCGKTSPASVRTNQLKEIQDFIKNKNIPNNEYVLIGGDMNVNKINAENNNDSEYASMFKTLNASVPSYTGHTATWDATTNSIAKYNFPDSPAEYLDYIIASKDHANPSYIENKVLQPKSPQWTVTSWFQKYTYNDYSDDYPVEATISMK test_WT_idx003131 test +indole NC(CCS)C(=O)O MHGSNKLPGFATRAIHHGYDPQDHGGALVPPVYQTATFTFPTVEYGAACFAGEQAGHFYSRISNPTLNLLEARMASLEGGEAGLALASGMGAITSTLWTLLRPGDEVLLGNTLYGCTFAFLHHGIGEFGVKLRHVDMADLQALEAAMTPATRVIYFESPANPNMHMADIAGVAKIARKHGATVVVDNTYCTPYLQRPLELGADLVVHSATKYLSGHGDITAGIVVGSQALVDRIRLQGLRDMTGAVLSPHDAALLMRGIKTLNLRMDRHCANAQVLAEFLARQPQVELIHYPGLASFPQYTLARQQMSQPGGMIAFELKGGIGAGRRFMNALQLFSRAVSLGDAESLAQHPASMTHSSYTPEERAHYGISEGLVRLSVGLEDIDDLLADVQQALKASA test_MD_idx008511 test +atp Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSSLARGISRRRTEVATQVEAAPTGLRPNAVVGVRLAALADQVGAALAEGPAQRAVTEDRTVTGVTLRAQDVSPGDLFAALTGSTTHGARHVGDAIARGAVAVLTDPAGVAEIAGRAAVPVLVHPAPRGVLGGLAATVYGHPSERLTVIGITGTSGATTTTYLVEAGLRAAGRVAGLIGTIGIRVGGADLPSALTTPEAPTLQAMLAAMVERGVDTVVMEVSSHALALGRVDGTRFAVGAFTNLSRDHLDFHPSMADYFEAKASLFDPDSALRARTAVVCIDDDAGRAMAARAADAITVSAADRPAHWRATDVAPTDAGGQQFTAIDPAGVGHHIGIRLPGRYNVANCLVALAILDTVGVSPEQAVPGLREIRVPGRLEQIDRGQGFLALVDYAHKPEALRSVLTTLAHPDRRLAVVFGAGGDRDPGKRAPMGRIAAQLADLVVVTDDNPRDEDPTAIRREILAGAAEVGGDAQVVEIADRRDAIRHAVAWARPGDVVLIAGKGHETGQRGGGRVRPFDDRVELAAALEALERRA test_MD_idx009231 test +2-oxobutyrate CCCCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MLRSCAARLRTLGALCLPPVGRRLPGSEPRPELRSFSSEVILKDCSVPNPSWNKDLRLLFDQFMKKCEDGSWKRLPSYKRTPTEWIQDFKTHFLDPKLMKEEQMSQAQLFTRSFDDGLGFEYVMFYNDIEKRMVCLFQGGPYLEGPPGFIHGGAIATMIDATVGMCAMMAGGIVMTANLNINYKRPIPLCSVVMINSQLDKVEGRKFFVSCNVQSVDEKTLYSEATSLFIKLNPAKSLT test_MD_idx001706 test +alanine N=c1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2[nH]1 MATPPKRSCPSFSASSEGTRIKKISIEGNIAAGKSTFVNILKQLCEDWEVVPEPVARWCNVQSTQDEFEELTMSQKNGGNVLQMMYEKPERWSFTFQTYACLSMIRAQLASLNGKLKDAEKPVLFFERSVYSARYIFASNLYESECMNETEWTIYQDWHDWMNNQFGQSLELDGIIYLQATPETCLHRIYLRGRNEEQGIPLEYLEKLHYKHESWLLHRTLKTNFDYLQEVPILTLDVNEDFKDKYESLVEKVKEFLSTL test_MD_idx006179 test +1-chloro-2,4-dinitrobenzene O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO MTARRFLNELADLYGVATSYTDYKGAHIEVSDDTLVKILRALGVNLDTSNLPNDDAIQRQIALFHDREFTRPLPPSVVAVEGDELVFPVHVHDGSPADVHIELEDGTQRDVSQVENWTAPREIDGIRWGEASFKIPGDLPLGWHKLHLKSNERSAECGLIITPARLSTADKYLDSPRSGVMAQIYSVRSTLSWGMGDFNDLGNLASVVAQDGADFLLINPMHAAEPLPPTEDSPYLPTTRRFINPIYIRVEDIPEFNQLEIDLRDDIAEMAAEFRERNLTSDIIERNDVYAAKLQVLRAIFEMPRSSEREANFVSFVQREGQGLIDFATWCADRETAQSESVHGTEPDRDELTMFYMWLQWLCDEQLAAAQKRAVDAGMSIGIMADLAVGVHPGGADAQNLSHVLAPDASVGAPPDGYNQQGQDWSQPPWHPVRLAEEGYIPWRNLLRTVLRHSGGIRVDWVLGLFRLFVMPRMQSPATGTYIRFDHNALVGILALEAELAGAVVIGEDLGTFEPWVQDALAQRGIMGTSILWFEHSPSQPGPRRQEEYRPLALTTVTTHDLPPTAGYLEGEHIALRERLGVLNTDPAAELAEDLQWQAEILDVAASANALPAREYVGLERDQRGELAELLEGLHTFVAKTPSALTCVCLVDMVGEKRAQNQPGTTRDMYPNWCIPLCDSEGNSVLIESLRENELYHRVAKASKRD test_MD_idx005315 test +nad+ CCCCCCCC/C=C\CCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MLRSCAARLRTLGALCLPPVGRRLPGSEPRPELRSFSSEVILKDCSVPNPSWNKDLRLLFDQFMKKCEDGSWKRLPSYKRTPTEWIQDFKTHFLDPKLMKEEQMSQAQLFTRSFDDGLGFEYVMFYNDIEKRMVCLFQGGPYLEGPPGFIHGGAIATMIDATVGMCAMMAGGIVMTANLNINYKRPIPLCSVVMINSQLDKVEGRKFFVSCNVQSVDEKTLYSEATSLFIKLNPAKSLT test_MD_idx001716 test +beta-d-glucose 1-phosphate N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MPIDLYYVPGSAPCRNVLLAAKAVGVDLNLKLTDLKSGQHLTPEFIKLNPQHNVPTLDDNGFVLNESRAIMTYLADQYGKDDSLYPKDPKKRAKVNQRLYFDMGTLYQSFGDAYYPHMFGGAPLDEDKKKKLGDALVFLDGFLEKSAFVAGEDLTLADLAIVASISTIEAVEYDLSPYKNINSWYSKVKAAAPGYKEANEEGAKGFGQMFKAMTGK test_WT_idx009145 test +l-arogenate O=C(O)C(=O)CC1(C(=O)O)C=CC(O)C=C1 MALRCFPIWVCPQTTHHRSPLMGLAEFDADKRRRFCLWECSSSASQRAVTAIEGEIPFSRELKKSSDELGLTQETQSLSFHRDLSMLPKPLTANSLYSSDGDDSKVRISFQGIPGAYSETAALKAFPNCETVPCEQFEAAFQAVELWLVDKAVLPIENSVGGSIHRNYDLLLRHRLHIVQEVHLPVNHCLLGVPGVKKEDIKCVLSHPQALDQCVNSLNNLGIQRISAKDTATAAQTVSSSGKIDVGAIASVRAANIYGLDILAENIQDDVNNVTRFLILAREPMIPRTDRPYKTSIVFSLEEGPGVLFKALAVFALRSINLSKIESRPQRRRPLRVVDGSNNGSAKYFDYLFYIDFEASMADTRAQHALGHLQEFASFIRILGCYPMDLVR test_WT_idx004170 test +pyruvate N[C@@H](CS)C(=O)O STRRQAITLYRNLLRESEKLPSYNFRMYAARKIRDTFRANRSTRDFAEIDRQMAEGQQNLELIRRQVIIGHLYSADKLVIENKKTLKPSDD test_MD_idx001667 test +d-glucose O=C(CO)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MENRELTYITNSIAEAQRVMAAMLADERLLATVRKVADACIASIAQGGKVLLAGNGGSAAAAQHIAGEFVSRFAFDRPGLPAVALTTDTSILTAIGNDYGYEKLFSRQVQALGNEGDVLIGYSTSGKSPNILAAFREAKAKGMTCVGFTGNRGGEMRELCDLLLEVPSADTPKIQEGHLVLGHIVCGLVEHSIFGKQ test_MD_idx002291 test +(s)-(+)-2-butanol OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O AHNIVLYTGAKMPILGLGTWKSPPGKVTEAVKVAIDLGYRHIDCAHVYQNENEVGLALQAKLQEKVVKREDLFIVSKLWCTYHDKDLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKDFFPLDEDGNVIPSEKDFVDTWTAMEELVDEGLVKAIGVSNFNHLQVEKILNKPGLKYKPAVNQIECHPYLTQEKLIQYCNSKGIVVTAYSPLGSPDRPWAKPEDPSILEDPRIKAIADKYNKTTAQVLIRFPIQRNLIVIPKSVTPERIAENFQVFDFELDKEDMNTLLSYNRDWRACALVSCASHRDYPFHEEF test_WT_idx000513 test +vinyl laurate CCCCC/C=C\C/C=C\CCCCCCCC(=O)O MLKSPACGSSTQVALVTLCHLRRSSNRSGALFQPYPNDINLKKQLRGKKSKNNGVLRLVSGGGIIKAALATAAEPTTTVITKVIVKKITGETTSSNLMEASQPPQKLLQLGFASILLDPRTGSEKPPITVQAKLISEDEVEEIYEASLEVRSDFGEIGAVIVEHHNEKEMFIKEVHLNGLTSGPLNISCNSWVQPKTLVPTQKRVFFTNKSYLPSQTPAGLKSMRETELMNLRGNGTGERQSYDRIYDYDVYNDLGDPDKSEDLKRSILGGPDNSPYPRRCRTGRPATKTDPNSEQRATESIYVPRDEAFSDIKSKAFNANQLSAALQTLIPRLQVHFDPNAGFPNFKAIDALFDVDGFNLSPPDSSISSFKDLLPWIFKLIYETGEFLFRFKPPVPMDRDKFFWLRDEEFARQTLAGPNPCSIQLVKEWPLSSQLDPKVYGPPESAFNTQMIDQEIGSMTVHEAIQKKKLYMLDYHDMLLPYVQKVRALKGTTLYGSRTLFFLNEDETLRPLAIELTRPPMNGKPQWKRVYGPSEKATSLWLWRFAKAHVLAHDAGYHQLVSHWLRTHCAVEPYVIATNRQLSAMHPIYRLLHPHFRYTMEINASARTNLINGGGTIESTFSPLKYSMELSSTAYDLQWQFDLQALPADLIHRGLAEEDPTASHGLKLHIKDYPFANDGLILWDALKQWVTEYVNHYYPDPYLVTTDTELQAWWTEIRTVGHADKQEKPWWPLLNTPQDLIDIVTNIAWVASAHHAAVNFGQYAYSGYFPNRPSITRTNMPTEDNNPALWKSFLEKPEELLLDSFPSQFQATQVMLVMNMLSSHSPDEEYIGKDMEPSWGDNPTIKAAFERFSTSIKNMELIIDHRNSDSNLKNRTGAGVTPYELLKPFSESGVTGKGVPYSISI test_WT_idx006522 test +syringaldazine CCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1 MKIVPPKPFFFEAGERAVLLLHGFTGNSADVRMLGRFLESKGYTCHAPIYKGHGVPPEELVHTGPDDWWQDVMNGYEFLKNKGYEKIAVAGLSLGGVFSLKLGYTVPIEGIVTMCAPMYIKSEETMYEGVLEYAREYKKREGKSEEQIEQEMEKFKQTPMKTLKALQELIADVRDHLDLIYAPTFVVQARHDEMINPDSANIIYNEIESPVKQIKWYEQSGHVITLDQEKDQLHEDIYAFLESLDW test_WT_idx002933 test +l-aspartate C=C(OP(=O)(O)O)C(=O)O MAGFKGVKLALKSEERRETVVEVEGVRIGGGSKAVIAGPCSVESWEQVREAALAVKEAGAHMLRGGAFKPRTSPYSFQGLGLEGLKLLRRAGDEAGLPVVTEVLDPRHVETVSRYADMLQIGARNMQNFPLLREVGRSGKPVLLKRGFGNTVEELLAAAEYILLEGNWQVVLVERGIRTFEPSTRFTLDVAAVAVLKEATHLPVIVDPSHPAGRRSLVPALAKAGLAAGADGLIVEVHPNPEEALSDAKQQLTPGEFARLMGELRWHRLL test_WT_idx009224 test +androst-4-ene-3,17-dione Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 MATPPKRSCPSFSASSEGTRIKKISIEGNIAAGKSTFVNILKQLCEDWEVVPEPVARWCNVQSTQDEFEELTMSQKNGGNVLQMMYEKPERWSFTFQTYACLSRIRAQLASLNGKLKDAEKPVLFFERSVYSDRYIFASNLYESECMNETEWTIYQDWHDWMNNQFGQSLELDGIIYLQATPETCLHRIYLRGRNEEQGIPLEYLEKLHYKHESWLLHRTLKTNFDYLQEVPILTLDVNEDFKDKYESLVEKVKEFLSTL test_WT_idx009808 test +cefotiam N=C(N)NCCC[C@H](N)C(=O)O MSTEKTKLGVHSEAGKLRKVMVCSPGLAHQRLTPSNCDELLFDDVIWVNQAKRDHFDFVTKMRERGIDVLEMHNLLTETIQNPEALKWILDRKITADSVGLGLTSELRSWLESLEPRKLAEYLIGGVAADDLPASEGANILKMYREYLGHSSFLLPPLPNTQFTRDTTCWIYGGVTLNPMYWPARRQETLLTTAIYKFHPEFANAEFEIWYGDPDKDHGSSTLEGGDVMPIGNGVVLIGMGEKSSRQAIGQVAQSLFAKGAAERVIVAGLPKSRAAMHLDTVFSFCDRDLVTVFPEVVKEIVPFSLRPDPSSPYGMNIRREEKTFLEVVAESLGLKKLRVVETGGNSFAAEREQWDDGNNVVCLEPGVVVGYDRNTYTNTLLRKAGVEVITISASELGRGRGGGHCMTCPIVRDPIDY test_MD_idx007467 test +1-(2-carboxyphenylamino)-1-deoxy-d-ribulose 5-phosphate CCC(O)CC(=O)C(=O)[O-] MKLEGKKVTVHDMTLRDGMHPKRHQMTLEQMKSIACGLDAAGIPLIEVTHGDGLGGSSVNYGFPAHSDEEYLGAVIPLMKQAKVSALLLPGIGTVEHLKMAKDLGVNTIRVATHCTEADVSEQHITQSRKLGLDTVGFLMMAHMASPEKLVSQALLMQGYGANCIYVTDSAGYMLPDDVKARLSAVRAALKPETELGFHGHHNLAMGVANSIAAIEAGATRIDAAAAGLGAGAGNTPMEVFIAVCARMGIETGVDVFKIQDVAEDLVVPIMDHVIRIDRDSLTLGYAGVYSSFLLFAKRASAKYGVPARDILVELGRRGMVGLQEDMIEDTAMTMARERGLTLTAA test_MD_idx008173 test +nadh N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MTVLIIGMGNIGKKLVELGNFEKIYAYDRISKDIPGVVRLDEFQVPSDVSTVVECASPEAVKEYSLQILKNPVNYIIISTSAFADEVFRERFFSELKNSPARVFFPSGAIGGLDVLSSIKDFVKNVRIETIKPPKSLGLDLKGKTVVFEGSVEEASKLFPRNINVASTIGLIVGFEKVKVTIVADPAMDHNIHIVRISSAIGNYEFKIENIPSPENPKTSMLTVYSILRTLRNLESKIIFG test_WT_idx001756 test +(1s)-(+)-camphorquinone CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O MTGLYELVWRVLHALLCLHRTLTSWLRVRFGTWNWIWRRCCRAASAAVLAPLGFTLRKPPAVGRNRRHHRHPRGGSCLAAAHHRMRWRADGRSLEKLPVAMGLVITEVEQEPSFSDIASLVVWCMAVGISYISVYDHQGIFKRNNSRLMDEILKQQQELLGLDCSKYSPEFANSNDKDDQVLNCHLAVKVLSPEDGKADIVRAAQDFCQLVAQKQKRPTDLDVDTLASLLSSNGCPDPDLVLKFGPVDSTLGFLPWHIRLTEIVSLPSHLNISYEDFFSALRQYAACEQRLGK test_MD_idx001258 test +dtdp-3-amino-3,4,6-trideoxy-alpha-d-glucose N[C@@H](CCOP(=O)(O)O)C(=O)O MTVPPTATHQPWPGVIAAYRDRLPVGDDWTPVTLLEGGTPLIAATNLSKQTGCTIHLKVEGLNPTGSFKDRGMTMAVTDALAHGQRAVLCASTGNTSASAAAYAARAGITCAVLIPQGKIAMGKLAQAVMHGAKIIQIDGNFDDCLELARKMAADFPTISLVNSVNPVRIEGQKTAAFEIVDVLGTAPDVHALPVGNAGNITAYWKGYTEYHQLGLIDKLPRMLGTQAAGAAPLVLGEPVSHPETIATAIRIGSPASWTSAVEAQQQSKGRFLAASDEEILAAYHLVARVEGVFVEPASAASIAGLLKAIDDGWVARGSTVVCTVTGNGLKDPDTALKDMPSVSPVPVDPVAVVEKLGLA test_WT_idx013090 test +phenylglyoxal CCCCCCC(O)C(=O)[O-] MSQNLFNVEDYRKLRQKRLPKMVYDYLEGGAEDEYGVKHNRDVFQQWRFKPKRLVDVSRRSLQAEVLGKRQSMPLLIGPTGLNGALWPKGDLALARAATKAGIPFVLSTASNMSIEDLARQCDGDLWFQLYVIHREIAQGMVLKALHTGYTTLVLTTDVAVNGYRERDLHNRFKIPMSYSAKVVLDGCLHPRWSLDFVRHGMPQLANFVSSQTSSLEMQAALMSRQMDASFNWEALRWLRDLWPHKLLVKGLLSAEDADRCIAEGADGVILSNHGGRQLDCAISPMEVLAQSVAKTGKPVLIDSGFRRGSDIVKALALGAEAVLLGRATLYGLAARGETGVDEVLTLLKADIDRTLAQIGCPDITSLSPDYLQNEGVTNTAPVDHLIGKGTHA test_WT_idx001006 test +nad+ N=c1nc([O-])c2c([nH]1)NC[C@H](CNc1ccc(C(=O)N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC(=O)[O-])C(=O)O)C(=O)O)C(=O)O)C(=O)O)C(=O)O)cc1)N2 MQACCGGNSMASLQQPGRVQGSVFPPIMPPVTKFSQQLKFNISKPFRSSFLKRNLVSEMRASSVSLPNVEISSKEIPFEDYGLGEVDPEVRTIITKEKDRQFRSLELIASENFTSRAVMEAVGSCLTNKYSEGLPGKRYYGGNEYIDQLETLCQNRALAAFRLDSTKWGVNVQPLSGSPANFAVYTAILSPHDRIMGLDLPHGGHLSHGFMTAKRRVSGTSIYFESMPYRLDESTGIVDYDMLEKTATLFRPKLIIAGASAYSRDFDYPRMRKIADSVGAFLMMDMAHISGLVAASVVADPFEYCDIVTTTTHKSLRGPRGGMIFFRKDPINGVDLESAVNNAVFPGLQGGPHNHTIGGLAVCLKHAQSPEFKAYQKRVVSNCRALANRLVELGFKLVSGGSDNHLVLVDLRPMGMDGARVEKILDMASITLNKNSVPGDKSALVPGGIRIGSPAMTTRGLSEKDFVVVADFIKEGVEITMEAKKAAPGSKLQDFNKFVTSPEFPLKERVKSLKERVETFTSRFPIPGV test_WT_idx002113 test +amp OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O MKFSSVFRAVPLLSSLLFPVVSAQTGAYYTDADTGIKFWQYTIPTAQTTGGFQFGLALPGEAGGTNDEYIGHLVGSRQDGAGWSGISHGGGMTSALLLLAWVDGETIKTSFRYASGYTTPEIYTGNATLSEISHSINETHFSLIYRCQWCWAWDHNGATGAQLPTGQVEVIGWVQANDSPSPVDDAAGTIVQHDNGMGQYGHVVASARNTAYSTWASSATGTVPTSTAAPNVTSTATATSAPVASCTATNVPTDTYDYIIVGAGAGGIPLADKLSEAGKSVLLIERALLPPGRWVEGDMPFTNWRPSWLDGTNLTRFDVPGLCNQIWVDSANIACNDIDQMAGCLLGGGTAVNAALWWKAPAVDWDYNFPTGWKSADMQPAVDRVFEVIPGTDHPSKDGKLYYQQGFNVLSNALAAGNWKQVTANESPDSKNKTFAHAPFMYANGERGGPMATYLVNAAARNNFKLVMNTSVRRVVRNGGHVTGVEVQSNGDGGLCGTVNVTASSGRVILSAGTFGSTKILFRSGIGPEEQLKVVNASTVDGDTMIADSQWINLPVGHNLDDHTNTDLQITHKNVSFYDFYGAWKAPIASDEESYMNDRTGILTTSAPNIGPVMWDQITGSDGITRQIQWTARVEGDTNTSMTISQYLGRGSTSRGVLSITSGLTMQVSTVPYLRTDEDKAAVIQGIKNLQAALSKDPNIVFTQPPANTTVEDFVNDMPVTTSKRRANHWMGTAKMGTDSGLVGGTSVVDTNTRVYGTDNLYVVDASIFPGMVATNPSALIVAVAEKAAEKILASEPAEAVQKYYQCGGRNWTGSRHCAEGLTCASYEGNADYMQCI test_WT_idx006243 test +methylphosphonate O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O MSRSGTDPQQRQQASEADAAAATFRANDHQHIRYNPLQDEWVLVSAHRMKRPWQGQVEPQLLKTVPRHDPLNPLCPGAIRANGEVNPQYDSTFLFDNDFPALQPDAPSPGPSDHPLFQAKSARGVCKVMCFHPWSDVTLPLMSVPEIRAVVDAWASVTEELGAQYPWVQIFENKGAMMGCSNPHPHCQVWASSLLPDIAQREERSQQAYKSQHGEPLLMEYSRQELLRKERLVLTSEHWLVLVPFWATWPYQTLLLPRRHVRRLPELTPAERDDLASIMKKLLTKYDNLFETSFPYSMGWHGAPTGSEAGANWNHWQLHAHYYPPLLRSATVRKFMVGYEMLAQAQRDLTPEQAAERLRALPEVHYHLGQKDRETATIA test_MD_idx006412 test +nad+ O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O MTAIAPVITIDGPSGAGKGTLCKAMAEALQWHLLDSGAIYRVLALAALHHHVDVASEDALVPLASHLDVRFVSTNGNLEVILEGEDVSGEIRTQEVANAASQVAAFPRVREALLRRQRAFRELPGLIADGRHMGTVVFPDAPVKIFLDASSEERAHRRMLQLQEKGFSVNFERLLAEIKERDDRDRNRAVAPLVPAADALVLDSTTLSIEQVIEKALQYARQKLALA test_MD_idx001543 test +atp C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MIPVTATLIRHRLRHLRHRIRFKSTSVSPFHLPLNHPTYLIWSANTSLGKTLVSTGIAASFLLQQPSSSATKLLYLKPIQTGFPSDSDSRFVFSKLDSLSLRRQIPISISNSVLHSSLPAAKSLGLNVEVSESGMCSLNFRDEKTVTGAPELLCKTLYAWEAAISPHLAAERENATVEDSVVLQMIEKCLKEEMECGVKSEKSDLLCLVETAGGVASPGPSGTLQCDLYRPFRLPGILVGDGRLGGISGTIAAYESLKLRGYDIAAVVFEDHGLVNEVPLTSYLRNKVPVLVLPPVPKDPSDDLIEWFVESDGVFKALKETMVLANLERLERLNGMAKLAGEVFWWPFTQHKLVHQETVTVIDSRCGENFSIYKASDNSSLSQQFDACASWWTQGPDPTFQAELAREMGYTAARFGHVMFPENVYEPALKCAELLLDGVGKGWASRVYFSDNGSTAIEIALKMAFRKFCVDHNFCEATEEEKHIVVKVIALRGSYHGDTLGAMEAQAPSPYTGFLQQPWYTGRGLFLDPPTVFLSNGSWNISLPESFSEIAPEYGTFTSRDEIFDKSRDASTLARIYSAYLSKHLQEHSGVRQSAHVGALIIEPVIHGAGGMHMVDPLFQRVLVNECRNRKIPVIFDEVFTGFWRLGVETTTELLGCKPDIACFAKLLTGGMVPLAVTLATDAVFDSFSGDSKLKALLHGHSYSAHAMGCATAAKAIQWFKDPETNHNITSQGKTLRELWDEELVQQISSHSAVQRVVVIGTLFALELKADASNSGYASLYAKSLLIMLREDGIFTRPLGNVIYLMCGPCTSPEICRRLLTKLYKRLGEFNRT test_WT_idx009431 test +d-ribulose 5-phosphate Cl.[O-]c1cc(-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O MSSSSHRGILKTEALTKYLLETSAYPREHEQLKGLREATVEKHKYWSLMNVPVDEGLFISMLLKIMNAKKTIELGVFTGYSLLATALALPQDGKIIAVDPDKEAYQTGVPFIKKAGVEHKINFIQSDAMSVLNDLIADGKEEGTLDFAMVDADKENYLNYHELLLKLVRVGGIIAYDNTLWFGSVARSEEEEMMDFERAGRVHLMKLNKFLASDPRVELSHLSIGDGVALCRRLY test_WT_idx002061 test +nadp+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSQQFNVAIFGATGAVGETMLEVLQEREFPVDELFLLASERSEGKTYRFNGKTVRVQNVEEFDWSQVHIALFSAGGELSAKWAPIAAEAGVVVIDNTSHFRYDYDIPLVVPEVNPEAIAEFRNRNIIANPNCSTIQMLVALKPIYDAVGIERINVTTYQSVSGAGKAGIDELAGQTAKLLNGYPAETNTFSQQIAFNCIPQIDQFMDNGYTKEEMKMVWETQKIFNDPSIMVNPTCVRVPVFYGHAEAVHVETRAPIDAEQVMDMLEQTDGIELFRGADFPTQVRDAGGKDHVLVGRVRNDISHHSGINLWVVADNVRKGAATNAVQIAELLVRDYF test_WT_idx001493 test +5-pp-insp5 CSCCC(=O)C(=O)O MASVHGTTYELLRRQGIDTVFGNPGSNELPFLKDFPEDFRYILALQEACVVGIADGYAQASRKPAFINLHSAAGTGNAMGALSNAWNSHSPLIVTAGQQTRAMIGVEALLTNVDAANLPRPLVKWSYEPASAAEVPHAMSRAIHMASMAPQGPVYLSVPYDDWDKDADPQSHHLFDRHVSSSVRLNDQDLDILVKALNSASNPAIVLGPDVDAANANADCVMLAERLKAPVWVAPSAPRCPFPTRHPCFRGLMPAGIAAISQLLEGHDVVLVIGAPVFRYHQYDPGQYLKPGTRLISVTCDPLEAARAPMGDAIVADIGAMASALANLVEESSRQLPTAAPEPAKVDQDAGRLHPETVFDTLNDMAPENAIYLNESLSTTAQMWQRLNMRNPGSYYFCAAGGLGFALPAAIGVQLAEPERQVIAVIGDGSANYSISALWTAAQYNIPTIFVIMNNGTYGYLRWFAGVLEAENVPGLDVPGIDFRALAKGYGVQALKADNLEQLKGSLQEALSAKGPVLIEVSTVSPVK test_MD_idx007971 test +mg2+ C[S+](CCCN)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MERAFIEWYPRGYGVAFKIKKKIYEKLSKYQKIEVYETEGFGRLLALDGTVQLVTLGERSYHEPLVHPAMLAHPKPKRVLVIGGGDGGTVREVLQHDVDEVIMVEIDEDVIMVSKDLIKIDNGLLEAMLNGKHEKAKLTIGDGFEFIKNNRGFDVIIADSTDPVGPAKVLFSEEFYRYVYDALNNPGIYVTQAGSVYLFTDELISAYKEMKKVFDRVYYYSFPVIGYASPWAFLVGVKGDIDFTKIDRERAKKLQLEYYDPLMHETLFQMPKYIRETLQRL test_WT_idx002408 test +(r)-1,2,3,4-tetrahydro-1-naphthol O=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c1 MHKNICIYGGSFDPITYAHEMVLDKISNLNWIHEIWVVICRCRNDKSLTEFHHRHNMFTIIINNSSKIIKSKIFLKDLESHSEMTPTYDLLKTQKELHPNYTFYFGLGSDLICDIFSWDEGEKLVLENAFIIIERGHFKIDESILKKFPKYYLINIPKLSFINFISSSEARKFLTKENDINDIKKYIHPLTIDYIIKYNLYDFN test_WT_idx010068 test +h2o2 N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKVAVLPGDGIGPEVTEAALKVLRALDEAEGLGLAYEVFPFGGAAIDAFGEPFPEETRKGVEEAEAVLLGSVGGPKWDGLPRKIRPETGLLSLRKSQDLFANLRPAKVFPGLERLSPLKEEIARGVDVLIVRELTGGIYFGEPRGMSEAEAWNTERYSKPEVERVARVAFEAARKRRKHVVSVDKANVLEVGEFWRKTVEEVGRGYPDVALEHQYVDAMAMHLVRSPARFDVVVTGNIFGDILSDLASVLPGSLGLLPSASLGRGTPVFEPVHGSAPDIAGKGIANPTAAILSAAMMLEHAFGLVELARKVEDAVAKALLETPPPDLGGSAGTEAFTATVLRHLA test_MD_idx003197 test +1,4-benzoquinone N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKAAVVEQFKEPLKIKEVEKPTISAGEVLVRIKACGVCHTDLHAAHGDWPVKPKLPLIPGHEGVGIVEEVGPGVTHLKVGDRVGIPWLYSACGHCDYCLSGQETLCEHQKNAGYSVDGGYAEYCRAAADYVVKIPDNLSFEEAAPIFCAGVTTYKALKVTGAKPGEWVAIYGIGGLGHVAVQYAKAMGLNVVAVDIGDEKLELAKELGADLVVNPLKEDAAKFMKEKVGGVHAAVVTAVSKPAFQSAYNSIRRGGACVLVGLPPEEMPIPIFDTVLNGIKIIGSIVGTRKDLQEALQFAAEGKVKTIIEVQPLEKINEVFDRMLKGQINGRVVLTLEDK test_MD_idx002508 test +ammonium sulfate CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O MTGLYELVWRVLHALLCLHRTLTSWLRVRFGTWNWIWRRCCRAASAAVLAPLGFTLRKPPAVGRNRRHHRHPRGGSCLAAAHHRMRWRADGRSLEKLPVHMGLVITEVEQEPSFSDIASLVVWCMAVGISYISVYDHQGIFKRNNSRLMDEILKQQQELLGLDCSKYSPEFANSNDKDDQVLNCHLAVKVLSPEDGKADIVRAAQDFCQLVAQKQKRPTDLDVDTLASLLSSNGCPDPDLVLKFGPVDSTLGFLPWHIRLTEIVSLPSHLNISYEDFFSALRQYAACEQRLGK test_WT_idx002476 test +(r)-prunasin O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1 MKLLVVLSLVAVACNASIVRQQRRFPDDFLFGTATASYNIEGAWDEDGKGENIWDYMVHNTPEVIRDLSNGDIAADSYHNYKRDVEMMRELGLDAYRFSLSWARILPTGMANEVNPAGIAFYNNYIDEMLKYNITPLITLYHWDLPQKLQELGGFANPLISDWFEDYARVVFENFGDRVKMFITFNEPREICFEGYGSATKAPILNATAMGAYLCAKNLVTAHAKAYYLYDREFRPVQGGQCGITISVNWFGPATPTPEDEMAAELRRQGEWGIYAHPIFSAEGGFPKELSDKIAEKSAQQGYPWSRLPEFTEEEKAFVRGTSDLIGVNHYTAFLVSATERKGPYPVPSLLDDVDTGSWADDSWLKSASAWLTLAPNSIHTALTHLNNLYNKPVFYITENGWSTDESRENSLIDDDRIQYYRASMESLLNCLDDGINLKGYMAWSLMDNFEWMEGYIERFGLYEVDFSDPARTRTPRKAAFVYKHIIKHRVVDYEYEPETMVMTIDEGH test_MD_idx006954 test +amoxicillin O=P([O-])([O-])OP(=O)([O-])[O-] MSKILVFGHQNPDSDAIGSSYAFAYLAREAYGLDTEAVALGEPNEETAFVLDYFGVAAPRVITSAKAEGAEQVILTDHNEFQQSVADIAEVEVYGVVDHHRVANFETANPLYMRLEPVGSASSIVYRMFKEHSVAVSKEIAGLMLSGLISDTLLLKSPTTHPTDKAIAPELAELAGVNLEEYGLAMLKAGTNLASKSAEELIDIDAKTFELNGNNVRVAQVNTVDIAEVLERQAEIEAAIEKAIADNGYSDFVLMITDVINSNSEILAIGSNMDKVEAAFNFVLENNHAFLAGAVSRKKQVVPQLTESFNA test_MD_idx007589 test +d-mannose CC(=O)C(O)COP(=O)(O)O MNIIQGNLVGTGLKIGIVVGRFNDFITSKLLSGAEDALLRHGVDTNDIDVAWVPGAFEIPFAAKKMAETKKYDAIITLGTVIRGATTHYDYVCNEAAKGIAQAANTTGVPVIFGIVTTENIEQAIERAGTKAGNAGVDCAVSAIEMANLNRSFE test_MD_idx005815 test +glycerate 3-phosphate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MAALRQPQVAELLAEARRAFREEFGAEPELAVSAPGRVNLIGEHTDYNQGLVLPMALELMTVLVGSPRKDGLVSLLTTSEGADEPQRLQFPLPTAQRSLEPGTPRWANYVKGVIQYYPAAPLPGFSAVVVSSVPLGGGLSSSASLEVATYTFLQQLCPDSGTIAARAQVCQQAEHSFAGMPCGIMDQFISLMGQKGHALLIDCRSLETSLVPLSDPKLAVLITNSNVKHSLASSEYPVRRRQCEEVARALGKESLREVQLEELEAARDLVSKEGFRRARHVVGEIRRTAQAAAALRRGDYRAFGRLMVESHRSLRDDYEVSCPELDQLVEAALAVPGVYGSRMTGGGFGGCTVTLLEASAAPHAMRHIQEHYGGTATFYLSQAADGAKVLCL test_MD_idx006117 test +nadp+ Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MPIVVTQAHIDRVGIAADLLDASPVSLQVLGRPTAINTVVIKTYIAAVMELASKQGGSLAGVDIRPSVLLKDTAIFTKPKAKSADVESDVDVLDTGIYSVPGLARKPVTHRWPSEGIYSGVTALMGATGSGKSITLNEKLRPDVLIRWGEVAEAYDELDTAVHISTLDEMLIVCIGLGALGFNVAVDSVRPLLFRLKGAASAGGIVAVFYSLLTDISNLFTQYDCSVVMVVNPMVDAEKIEYVFGQVMASTVGAILCADGNVSRTMFRTNKGRIFNGAAPLAADTHMPSMDRPTSMKALDHTSIASVAPLERGSVDTDDRNSAPRRGANFSL test_WT_idx003861 test +cephalothin N[C@H](Cc1ccc(O)cc1)C(=O)O MIEADYLVIGAGIAGASTGYWLSAHGRVVVLEREAQPGYHSTGRSAAHYTVAYGTPQVRALTAASRAFFDNPPAGFCEHPLLSPRPEMVVDFSDDPEELRRQYESGKALVPQMRLLDAEQACSIVPVLRRDKVFGATYDPTGADIDTDALHQGYLRGIRRNQGQVLCNHEALEIRRVDGAWEVRCDAGSYRAAVLVNAAGAWCDAIAGLAGVRPLGLQPKRRSAFIFAPPPGIDCHDWPMLVSLDESFYLKPDAGMLLGSPANADPVEAHDVQPEQLDIATGMYLIEEATTLTIRRPEHTWAGLRSFVADGDLVAGYAANAEGFFWVAAQGGYGIQTSAAMGEASAALIRHQPLPAHLREHGLDEAMLSPRRLSP test_WT_idx007710 test +cefotaxime N=C(O)c1cccnc1 MGASEAGSEKGGVTMSAKRALILVDVQNDFLPGGSLAVPDGDRIIPVLNRYIELFHRAGLPIYATRDWHPEQTRSFQAYGGLWPPHCVQGTRGAEFHPDLKLTPETIIISKGMDPNEDSYSGFQGRTADGVAFAEELKRRGIEHLYVGGVATDYCVRHTVLDARRLGFRVTVLEDAIRGVDLTPGDSERALREMMEAGASLARFEDVAREMSAPAEAAPR test_MD_idx007316 test +atp C[C@@H](O)[C@H](N)C(=O)O MRAHYSYLKGDNVAVAQCPASCGELIQGWILGSEKLVSCPVDWYSTVAVTAAPPLINERPLSRAMVERVLAHWQYPAHWSNEIRVDVRSSIPVAKGMASSTADIAATAVATAHHLGHSLDETTLAQLCVSIAPTDSTVFHQLTLFDHNNAATQIACEPPPPIDLLVLESPVTLRTQDYHRLPRQQKLIASSATLQQAWNLVQEACITQNPLRLGEAATLSAIASQTLLPKPGFTALLSLVEECDLYGLNVAHSGSVVGLMLDRKRHDIARLKGKLAEKKLTRHWPKQHLLKMVTGGVKLQ test_MD_idx006015 test +phenylglyoxal O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MAALTRDPQFQKLQQWYREHRSELNLRRLFDANKDRFNHFSLTLNTNHGHILVDYSKNLVTEDVMRMLVDLAKSRGVEAARERMFNGEKINYTEGRAVLHVALRNRSNTPILVDGKDVMPEVNKVLDKMKSFCQRVRSGDWKGYTGKTITDVINIGIGGSDLGPLMVTEALKPYSSGGPRVWYVSNIDGTHIAKTLAQLNPESSLFIIASKTFTTQETITNAETAKEWFLQAAKDPSAVAKHFVALSTNTTKVKEFGIDPQNMFEFWDWVGGRYSLWSAIGLSIALHVGFDNFEQLLSGAHWMDQHFRTTPLEKNAPVLLALLGIWYINCFGCETHAMLPYDQYLHRFAAYFQQGDMESNGKYITKSGTRVDHQTGPIVWGEPGTNGQHAFYQLIHQGTKMIPCDFLIPVQTQHPIRKGLHHKILLANFLAQTEALMRGKSTEEARKELQAAGKSPEDLERLLPHKVFEGNRPTNSIVFTKLTPFMLGALVAMYEHKIFVQGIIWDINSFNQWGVELGKQLAKKIEPELDGSAQVTSHDASTNGLINFIKQQREARVQ test_MD_idx008859 test +l-tryptophan CO[C@@H]([C@H](O)[C@H](O)CO)[C@@H](O)C=O MNKHLLAKIALLSAVQLVTLSAFADVPLTPSQFAKAKSENFDKKVILSNLNKPHALLWGPDNQIWLTERATGKILRVNPESGSVKTVFQVPEIVNDADGQNGLLGFAFHPDFKNNPYIYISGTFKNPKSTDKELPNQTIIRRYTYNKSTDTLEKPVDLLAGLPSSKDHQSGRLVIGPDQKIYYTIGDQGRNQLAYLFLPNQAQHTPTQQELNGKDYHTYMGKVLRLNLDGSIPKDNPSFNGVVSHIYTLGHRNPQGLAFTPNGKLLQSEQGPNSDDEINLIVKGGNYGWPNVAGYKDDSGYAYANYSAAANKSIKDLAQNGVKVAAGVPVTKESEWTGKNFVPPLKTLYTVQDTYNYNDPTCGEMTYICWPTVAPSSAYVYKGGKKAITGWENTLLVPSLKRGVIFRIKLDPTYSTTYDDAVPMFKSNNRYRDVIASPDGNVLYVLTDTAGTVQKDDGSVTNTLENPGSLIKFTYKAK test_MD_idx003435 test +amp OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MFGRFLLALLPLVGSVLSQSGSSYTDPDNGFVFNGITDPVYGVTYGVVFPEPSSSGTYPDEFIGEIVAPLTAEWIGVSFGGAMLDCLLLVAWPNQNSIVASTRYATDYVQPTEYDGPVLTTLPSSYVNSTHWKYVYRCQNCTTWQGGGISLGGTGVLAWAYSNVGVDDPSDPESNFLEHTDFGFFGENFGQTENANYNNYVNGNPGTPTSTPPTTSPTGPTTTSPASPPTASATPYDYIIVGAGAGGIIAADRLSQNNKKVLLLERGGPSTGETGGTYVADWAEGTNLTKFDIPGLFESMFDDPDPWYWCSDVTFYAGCLLGGGTSVNGALYWYPTDTDFSTARGWPSSWSNHQAYTNAMTQRLPSTDHPSTDGERYLEQSAQVAMQLLNAQGYYQATINDSPDSKDHVYGYSAFDFINGKRGGVVATYLQTANQRSNFVYKDYTLVSSVVRNGSQILGVQTNNTAIGPNGFIPLNPNGRVILSAGSFGTPRILFQSGIGPTDMLQTVQQNAAVAANMPSESDWINLPVGMNVSDNPSINLVFTHPSIDAYDNWADVWTDPRPADAAQYLASQSGVFAGASPKLNFWRDYEGSDGIQRSAQGTVRPGAASVNTTLPYNASQIFTITVYLSSGITSRGRIGVTAGLNAVALENPWLTDPVDKVVLIQALEDVISTLPSVPDLTMITPDSGMTLEEYVDLYDPSTMCSNHWVGSAKMGTSSDTAVVDENAKVFNTDNLFVIDASIVPSLPVGNPHGTVMSAAEQAVANILALSGGP test_WT_idx006235 test +nad+ CCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MATLCRPAIAVPEHVITMQQTLDLARETHAGHPQRDLVLRLIQNTGVQTRHLVQPIEKTLAHPGFEVRNQVYEAEAKTRVPEVVRRALANAETEPSEIDLIVYVSCTGFMMPSLTAWIINSMGFRPETRQLPIAQLGCAAGGAAINRAHDFCVAYPDSNVLIVSCEFCSLCYQPTDIGVGSLLSNGLFGDALSAAVVRGQGGTGMRLERNGSHLVPDTEDWISLAVRDTGFHFQLDKRVPGTMEMLAPVLLDLVDLHGWSVPNMDFFIVHAGGPRILDDLCHFLDLPPEMFRYSRATLTERGNIASSVVFDALARLFDDGGAAESAQGLIAGFGPGITAEVAVGSWAKEGLGADVGRDLDELELTAGVALSG test_MD_idx005039 test +mn2+ CC(=O)C(=O)[O-] MSTDTAPAQTMHAGRLIARRLKASGIDTVFTLSGGHLFSIYDGCREEGIRLIDTRHEQTAAFAAEGWSKVTRVPGVAALTAGPGITNGMSAMAAAQQNQSPLVVLGGRAPALRWGMGSLQEIDHVPFVAPVARFAATAQSAENAGLLVDQALQAAVSAPSGVAFVDFPMDHAFSMSSDNGRPGALTELPAGPTPAGDALDRAAGLLSTAQRPVIMAGTNVWWGHAEAALLRLVEERHIPVLMNGMARGVVPADHRLAFSRARSKALGEADVALIVGVPMDFRLGFGGVFGSTTQLIVADRVEPAREHPRPVAAGLYGDLTATLSALAGSGGTDHQGWIEELATAETMARDLEKAELVDDRIPLHPMRVYAELAALLERDALVVIDAGDFGSYAGRMIDSYLPGCWLDSGPFGCLGSGPGYALAAKLARPQRQVVLLQGDGAFGFSGMEWDTLVRHNVAVVSVIGNNGIWGLEKHPMEALYGYSVVAELRPGTRYDEVVRALGGHGELVSVPAELRPALERAFASGLPAVVNVLTDPSVAYPRRSNLA test_WT_idx008183 test +squalene CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS MLTEQPNWLMQRAQLTPERIALIYEDQTVTFAELFAASKRMAEQLAAHSVRKGDTAAILLQNRAEMVYAVHACFLLGVKAVLLNTKLSTHERLFQLEDSGSGFLLTDSSFEKKEYEHIVQTIDVDELMKEAAEEIEIEAYMQMDATATLMYASGTTGKPKGVQQTFGNHYFSAVSSALNLGITEQDRWLIALPLFHISGLSALFKSVIYGMTVVLHQRFSVSDVLHSINRHEVTMISAVQTMLASLLEETNRCPESIRCILLGGGPAPLPLLEECREKGFPVFQSYGMTETCSQIVTLSPEFSMEKLGSAGKPLFSCEIKIERDGQVCEPYEHGEIMVKGPNVMKSYFNRESANEASFQNGWLKTGDLGYLDNEGFLYVLDRRSDLIISGGENIYPAEVESVLLSHPAVAEAGVSGAEDKKWGKVPHAYLVLHKPVSAGELTDYCKERLAKYKIPAKFFVLDRLPRNASNKLLRNQLKDARKGELL test_MD_idx009172 test +atp CC(C)(OO)c1ccccc1 MIQQIHFYDIPRNRDEDDRTWNPATSKTRLTLTYKRLPYKTIWVEYPDIERVCKEIGAEPSAFGLLKEGKPYYSLPVIHDPNTGTTISDSIRIARYLDKTYPDTPAVIPAELEAFHAVFEDAFWDTIFMPLFPFLVPAACPQLNPRSEAYFRETREGKFGSILGGKMENWAPTGPVRDDRWKALQAGFTKMAGWLSADGQERPFFMGEKLCYTDIVVGAWLISVKKVFGSDHPEWLQVEKWDGGRWSRLVQVVENF test_MD_idx005660 test +quercetin OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWGCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMKPGLCLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ test_MD_idx003302 test +xylotetraose CC1(C)[C@@H](O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12 MLKPQQTTTRDLISLDGLWKFALASDDNNTQPWTSQLKTSLECPVPASYNDIFADSKIHDHVGWVYYQRDVIVPKGWSEERYLVRCEAATHHGRIYVNGNLVADHVGGYTPFEADITDLVAAGEQFRLTIAVDNELTYQTIPPGKVEILEATGKKVQTYQHDFYNYAGLARSVWLYSVPQQHIQDITVRTDVQGTTGLIDYNVVASTTQGTIQVAVIDEDGTTVATSSGSNGTIHIPSVHLWQPGAAYLYQLHASIIDSSKKTIDTYKLATGIRTVKVQGTQFLINDKPFYFTGFGKHEDTNIRGKGHDDAYMVHDFQLLHWMGANSFRTSHYPYAEEVMEYADRQGIVVIDETPAVGLAFSIGAGAQTSNPPATFSPDRINNKTREAHAQAIRELIHRDKNHPSVVMWSIANEPASNEDGAREYFAPLPKLARQLDPTRPVTFANQGLATYKADRIADLFDVLCLNRYFGWYTQTAELDEAEAALEEELRGWTEKYDKPIVMTEYGADTVAGLHSVMVTPWSEEFQVEMLDMYHRVFDRFEAMAGEQVWNFADFQTAVGVSRVDGNKKGVFTRDRKPKAAAHLLRKRWTNLHNGTAEGGKTFQ test_MD_idx007020 test +carbamoyl phosphate N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MGIFDGKTAIITGGGKARSIGYGIAVAYAKEGANLALTGRNEQKLLDAKEELERLYGIKVLPLQADVTPDEKSEEVVKETVQKVVDTFGRIDVLINNAQASASGIPLSMHMKDHFDLGIYSGLYAVFYYMRACYPYLKETQGSVINFASGAGLFGNAGQSSYAAAKEGIRGISRVAATEWGKDNINVNVVCPLAMTAQLENFKEAYPEAYEKNLKAVPMGRFGDPEKDIGRVCVHLGSPDLKYMSGETLTLEGGMGQRP test_WT_idx004931 test +isocitrate O=C(O)CC(=O)C(=O)O MTEPTIHKGLAGVTADVTAISKVNSDTNSLLYRGYPVQELAAKCSFEQVAYLLWNSELPNDSELKAFVNFERSHRKLDENVKGAIDLLSTACHPMDVARTAVSVLGANHARAQDSSPEANLEKAMSLLATFPSVVAYDQRRRRGEELIEPREDLDYSANFLWMTFGEEAAPEVVEAFNVSMILYAEHSFNASTFTARVITSTLADLHSAVTGAIGALKGPLHGGANEAVMHTFEEIGIRKDESLDEAATRSKAWMVDALAQKKKVMGFGHRVYKNGDSRVPTMKSALDAMIKHYDRPEMLGLYNGLEAAMEEAKQIKPNLDYPAGPTYNLMGFDTEMFTPLFIAARITGWTAHIMEQVADNALIRPLSEYNGPEQRQVP test_WT_idx002241 test +n(omega)-methyl-l-arginine O=N[O-] MGAAGSSALARFVLLAQSRPGWLGVAALGLTAVALGAVAWRRAWPTRRRRLLQQVGTVAQLWIYPVKSCKGVPVSEAECTAMGLRSGNLRDRFWLVINQEGNMVTARQEPRLVLISLTCDGDTLTLSAAYTKDLLLPIKTPTTNAVHKCRVHGLEIEGRDCGEATAQWITSFLKSQPYRLVHFEPHMRPRRPHQIADLFRPKDQIAYSDTSPFLILSEASLADLNSRLEKKVKATNFRPNIVISGCDVYAEDSWDELLIGDVELKRVMACSRCILTTVDPDTGVMSRKEPLETLKSYRQCDPSERKLYGKSPLFGQYFVLENPGTIKVGDPVYLLGQ test_WT_idx007903 test +2-methylpropanoyl-coa O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O MNIFDHQIKNVDKGNVVAILGAQWGDEGKGKIIDMLSEYSDITCRFNGGANAGHTISVNDKKYALHLLPCGVLYDNNISVLGNGMVIHVKSLMEEIESVGGKLLDRLYLSNKAHILFDIHQIIDSIQETKKLKEGKQIGTTKRGIGPCYSTKASRIGIRLGTLKNFENFKNMYSKLIDHLMDLYNITEYDKEKELNLFYNYHIKLRDRIVDVISFMNTNLENNKKVLIEGANAAMLDIDFGTYPYVTSSCTTVGGVFSGLGIHHKKLNLVVGVVKSYLTRVGCGPFLTELNNDVGQYLREKGHEYGTTTKRPRRCGWLDIPMLLYVKSINSIDMINLTKLDVLSGLEEILLCVNFKNKKTGELLEKGSYPVEEEISEEYEPVYEKFSGWKEDISTCNEFDELPENAKKYILAIEKYLKTPIVWIGVGPNRKNMIVKKNFNLN test_MD_idx009337 test +l-xylulose N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MTQRLKDKLAVITGGANGIGRAIAERFAVEGADIAIADLVPAPEAEAAIRNLGRRVLTVKCDVSQPGDVEAFGKQVISTFGRCDILVNNAGIYPLIPFDELTFEQWKKTFEINVDSGFLMAKAFVPGMKRNGWGRIINLTSTTYWLKIEAYTHYISTKAANIGFTRALASDLGKDGITVNAIAPSLVRTATTEASALSAMFDVLPNMLQAIPRLQVPLDLTGAAAFLASDDASFITGQTLAVDGGMVRH test_WT_idx000666 test +mn2+ N=c1nc(O)c2c([nH]1)NCC(CN(C=O)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2 MNIVVLISGNGSNLQAIIDACKTNKIKGTVRAVFSNKADAFGLERARQAGIATHTLIASAFDSREAYDRELIHEIDMYAPDVVVLAGFMRILSPAFVSHYAGRLLNIHPSLLPKYPGLHTHRQALENGDEEHGTSVHFVTDELDGGPVILQAKVPVFAGDSEDDITARVQTQEHAIYPLVISWFADGRLKMHENAAWLDGQRLPPQGYAADE test_WT_idx002127 test +oxaloacetate O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O MSYQVKEVPTKPFDGQKPGTSGLRKRVKVFQQEHYTENFIQAIFDSIEPSGKTIVIGGDGRYFSPETVQTILKIGSANGVAKFIIGQDAILSTPAASNIIRKYKADGGILLTASHNPGGPNADFGIKYNMSNGGPAPEGVTNTIYEKTKTISTYRVIELAPIDLSKKGFFTYGPTNVEIIDSVSDYVQLLQSIFDFPLIKNFLQSHANDFKVLFDGMHGVTGPYGRAILVDALGLPASSVQNAVPLPDFGGGHPDPNLTYAHDLVARVEKENIQFGAASDGDGDRNMIYGKGAFVTPSDSVAIIADWAAEAIPYFKKGGVKGLARSMPTSAQIDYVAKKKGLECHVVPTGWKFFGNLMDAGRLSICGEESFGTGSDHIREKDGVWAVVAWLNILAYANQQTPNELVGIKELLSKHYAVYGRSFFSRYDYEEVSSEGAQKLVDALNQHIAAGSLAKTTHKSKSTGQEFSISGVSNFDYTDPIDHSVSKNQGQIISFADGSRVVFRLSGTGSQGATVRLYVERYVSADKGAAELNKDTQEGLKGLIEVALEISRLREFLDREKPTVIT test_WT_idx013662 test +d-ribulose CCCCCCCCO MANEVIKCKAAVAWEAGKPLSIEEIEVAPPKAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKTILHYMGTSTFSEYTVVADISVAKIDPLAPLDKVCLLGCGISTGYGAAVNTAKLEPGSVCAVFGLGGVGLAVIMGCKVAGASRIIGVDINKDKFARAKEFGATECINPQDFSKPIQEVLIEMTDGGVDYSFECIGNVKVMRAALEACHKGWGVSVVVGVAASGEEIATRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTHNLSFDEINKAFELMHSGKSIRTVVKI test_WT_idx000652 test +d-xylose N=c1nc(O)c2nc[nH]c2[nH]1 MHVTQSSSAITPGQTAELYPGDIKSVLLTAEQIQARIAELGEQIGNDYRELSATTGQDLLLITVLKGAVLFVTDLARAIPVPTQFEFMAVSSYGSSTSSSGVVRILKDLDRDIHGRDVLIVEDVVDSGLTLSWLSRNLTSRNPRSLRVCTLLRKPDAVHANVEIAYVGFDIPNDFVVGYGLDYDERYRDLSYIGTLDPRVYQ test_WT_idx009021 test +2-hydroxy-2-methyl-3-oxobutanoate Cc1cc(=O)oc2cc(OP(=O)(O)O)ccc12 MRLTALGLMLGSFAISAAPVAAPVTGYTLERVVILSRHGVRSPTKQTELMNDVTPDKWPQWPVPAGYLTPRGAQLVTLMGGFYGDYFRNQGLLPAGCPADGTLYAQADIDQRTRLTGQAFLDGIAPGCGLKVHYQADLKKVDPLFHPVEAGVCQLDSTQTHRAIEAQLGAPLSELSQRYAKPFAQMGEILNFTASPYCKSLQQQGKSCDFATFAANEVKVNQQGTKVSLSGPLALSSTLGEIFLLQNSQGMPDVAWHRLSGAENWVSLLSLHNAQFDLMAKTPYIARHKGTPLLQQIVTALVLQRKGQGQTLPLSEQTKLLFLGGHDTNIANIGGMLGANWQLPQQPDNTPPGGGLVFELWQNPDNHQQYVAVKMFYQTMDQLRNSEKLDLKSHPAGIVPIEIEGCENIGTDKLCQLDTFQKRVAQVIEPACHI test_WT_idx010841 test +5-amino-6-(5'-phosphoribosylamino)uracil Oc1ccccc1O MLAFDFFLQASAGSILPLQALAKADPLEVAEPVTAQILPEGEGTTAMLGFMGSTPGPELRARQGEQFDIDVQNRIEEGSAVHWHGARRDDNMDGVPVMTQDLIEPGDEKEYSFAAPDAATIWYHSHQGSAEQVARGTRGPLIVEMGPPDVDHGDLTVLPDWWIIHEDGVLSDEFTNMSGDAHRGYLGNFARASLSPVEEVAGDDRVRSRVINAATDRIFPLGRQGVDGTVVGLDGMTLVSPRQPSDLTLAPAQRADHIMDATSPDPVGFGLISRDGRYFLPAHDVFGSNTARWPFWIVPLLPNLADEPDAKGHVTLTMGTEDTPLHPLPQAGMMSANIWAFNFLEILPDAPFHSPKRGETHRIQLYNDTGFPHGIHLHGHHFAADGADGSLGFLRDTTLVPAGEQRDLNCVFDNPGRWLVHCHMLGMALGGMDTWVPDAPL test_WT_idx001076 test +ethanol CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1=O MSTAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICHTDDHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQNLSINPMLLLTGRTWKGAVYGGFKSKEGIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTVLTF test_WT_idx000066 test +trans-4-hydroxy-l-proline O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO MIIGTYRLQLNKKFTFYDVIENLDYFKELGVSHLYLSPILKARPGSAHGYDVVDHSEINEELGGKEGYFTLVKEAKSRGLGIIQDIVPNHMAIHHTNWRLMDLLKNWKNSKYYNYFDHYDDNKIILPILEDELDTVIDKGLIKVQKDKIEYRGFILPINDEGVEFLKKINCFDNSCLKKEDIKKLLLMQYYRLTYWKKDYPNYRRFFAVNDLIAVRVELDEVFRESHEIIGKLLVDGLRIDHIDGLYNPKEYLDKLRQLVGNDKIIYVEKILSINEKLRDDWKVDGTTGFDFLNYVNMLLVDGSGEEELTKFYENFIGRKINIDELIIQSKKLVANQLFKGDIERLSKLLNVNYDYLVDFLACMKKYRTYLPYEDINGIRECDKEGKLKDEKGIMRLQQYMPAIFAKGYEDTTLFIYNRLISLNEVGSDLRRFSLSIDDFHNFNQSRVNTISMNTLSTHDTKFSEDVRARISVLSEIPKEWEERVIYWHDLLRPNIDKNDEYRFYQTLVGSYEGFDNKERIKNHMIKVIREAKVHTTWENPNIEYENKVLDFIDEAFENSNFRNDFESFEKKIVYFGYMKSLVATTLKFLSPGVPDIYQGTEVWRFLLTDPDNRMPVDFKKLRELLNNLTEKNLELSDPRVKMLYVKKLLQLRREYSLNDYKPLPFGFQRGKVTVLFSPIVTREVKEKISIRQKSVDWIRNEEISSGVYNLSELIGEHRVVILTEKVGELPI test_MD_idx008934 test +d-ribose 5-phosphate O=C(O)/C=C/c1ccncc1 MKTLSQAQSKTSSQQFSFTGNSSANVIIGNQKLTINDVARVARNGTLVSLTNNTDILQGIQASCDYINNAVESGEPIYGVTSGFGGMANVAISREQASELQTNLVWFLKTGAGNKLPLADVRAAMLLRANSHMRGASGIRLELIKRMEIFLNAGVTPYVYEFGSIGASGDLVPLSYITGSLIGLDPSFKVDFNGKEMDAPTALRQLNLSPLTLLPKEGLAMMNGTSVMTGIAANCVYDTQILTAIAMGVHALDIQALNGTNQSFHPFIHNSKPHPGQLWAADQMISLLANSQLVRDELDGKHDYRDHELIQDRYSLRCLPQYLGPIVDGISQIAKQIEIEINSVTDNPLIDVDNQASYHGGNFLGQYVGMGMDHLRYYIGLLAKHLDVQIALLASPEFSNGLPPSLLGNRERKVNMGLKGLQICGNSIMPLLTFYGNSIADRFPTHAEQFNQNINSQGYTSATLARRSVDIFQNYVAIALMFGVQAVDLRTYKKTGHYDARACLSPATERLYSAVRHVVGQKPTSDRPYIWNDNEQGLDEHIARISADIAAGGVIVQAVQDILPCLH test_WT_idx013208 test +dehydroascorbate c1ccc2[nH]ccc2c1 MRCWLENLSGGRKMKFGEFGGRFVPEVLIPPLEELEKAYDRFKDDEEFKARLEYYLKSYAGRPTPLYFAENLSRELGVKIYLKREDLLHGGAHKINNTIGQALLAKFMGKKRVIAETGAGQHGVATAMAAALLGLEAEIYMGAEDYERQKMNVFRMELLGAKVTAVESGSRTLKDAINEALRDWVESFEHTHYLIGSVVGPHPFPTIVRDFQAVIGKEARRQIIEAEGGMPDAIIACVGGGSNAMGIFHPFLNDDVRLIGVEAGGEGIESGRHSASLTAGSKGVLHGMLSYFLQDEEGMMLDTHSVSAGLDYPGVGPEHAYLKETGRCEYVTVNDEEALRAFKTLSKLEGIIPALESAHAIAYAMKMAEEMQRDDVLVVNLSGRGDKDMDIVRRRLA test_WT_idx012995 test +progesterone CO[C@@]1(N=C(O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@@H]21 MELPNIMHPVAKLSTALAAALMLSGCMPGEIRPTIGQQMETGDQRFGDLVFRQLAPNVWQHTSYLDMPGFGAVASNGLIVRDGGRVLVVDTAWTNDQTAQILNWIKQEINLPVALAVVTHAHQDKMGGMDALHAAGIATYANALSNQLAPQEGMVAAQHSLTFAANGWVEPATAPNFGPLKVFYPGPGHTSDNITVGIDGTDIAFGGCLIKDSKAKSLGNLGDADTEHYAASARAFGAAFPKASMIVMSHSAPDSRAAITHTARMADKLR test_WT_idx011956 test +3-nitrobenzaldehyde CC(C)=CCC/C(C)=C/COP(=O)(O)O MMILKIGGSVITDKSAYRTARTYAIRSIVKVLSGIEDLVCVVHGGGSFGHIKAMEFGLPGPKNPRSSIGYSIVHRDMENLDLMVIDAMIEMGMRPISVPISALRYDGRFDYTPLIRYIDAGFVPVSYGDVYIKDEHSYGIYSGDDIMADMAELLKPDVAVFLTDVDGIYSKDPKRNPDAVLLRDIDTNITFDRVQNDVTGGIGKKFESMVKMKSSVKNGVYLINGNHPERIGDIGKESFIGTVIR test_WT_idx009991 test +n-methyl-d-aspartic acid O=C(O)C(=O)Cc1ccccc1 MDKLRVAVVGYGNVGRYALEAVQAAPDMELVGVVRRKVLAATPPELTGVRVVTDISQLEGVQGALLCVPTRSVPEYAEAMLRRGIHTVDSYDIHGDLADLRRRLDPVAREHGAAAVISAGWDPGTDSIIRALLEFMAPKGITYTNFGPGMSMGHSVAVKAIPGVRDALSMSIPAGMGVHKRAVYVELEPGADFAEVERAIKTDPYFVRDETRVTQVESVSALMDVGVGVVMERKGVSGATHNQLFRFEMRINNPALTAQVMVAALRAAARQKPGCYTMIEIPVIDYLPGDREAWIRKLV test_MD_idx004337 test +nad+ O=Cc1ccccc1 MKFDKPAGENPIDQLKVVGRPHDRIDGPLKTTGTARYAYEWHEEAPNAAYGYIVGSAIAKGRLTALDTDAAQKAPGVLAVITASNAGALGKGDKNTARLLGGPTIEHYHQAIALVVAETFEQARAAASLVQAHYRRNKGAYSLADEKQAVNQPPEDTPDKNVGDFDGAFTSAAVKIDATYTTPDQSHMAMEPHASMAVWDGNKLTLWTSNQMIDWCRTDLAKTLKVPVENVRIISPYIGGGFGGKLFLRSDALLAALAARAVKRPVKVMLPRPSIPNNTTHRPATLQHLRIGADQSGKITAISHESWSGNLPGGTPETAVQQSELLYAGANRHTGLRLATLDLPEGNAMRAPGEAPGLMALEIAIDELAEKAGIDPVEFRILNDTQVDPADPTRCFSRRQLIECLRTGADKFGWKQRNATPGQVRDGEWLVGHGVAAGFKNNLLEKSGARVHLEQNGTVTVETDMTDIGTGSYTILAQTAAEMLGVPLEQVAVHLGDSSFPVSAGSGGQWGANTSTSGVYAACMKLREMIASAVGFDPEQSQFADGKITNGTRSATLHEATAGGRLTAEESIEFGTLSKEYQQSTFAGHFVEVGVHSATGEVRVRRMLAVCAAGRILNPKTARSQVIGAMTMGMGAALMEELAVDDRLGYFVNHDMAGYEVPVHADIPKQEVIFLDDTDPISSPMKAKGVGELGLCGVSAAIANAVYNATGIRVRDYPITLDKLLDKLPDVV test_MD_idx003884 test +penicillin g O=CCCc1ccccc1 MIQKVITVNGIEQNLFVDAEALLSDVLRQQLGLTGVKVGCEQGQCGACSVILDGKVVRACVTKMKRVADGAQITTIEGVGQPENLHPLQKAWVLHGGAQCGFCSPGFIVSAKGLLDTNADPSREDVRDWFQKHRNACRCTGYKPLVDAVMDAAAVINGKKPETDLEFKMPADGRIWGSKYPRPTAVAKVTGTLDYGADLGLKMPAGTLHLAMVQAKVSHANIKGIDTSEALTMPGVHSVITHKDVKGKNRITGLITFPTNKGDGWDRPILCDEKVFQYGDCIALVCADSEANARAAAEKVKVDLEELPAYMSGPAAAAEDAIEIHPGTPNVYFEQPIVKGEDTGPIFASADVTVEGDFYVGRQPHMPIEPDVAFAYMGDDGKCYIHSKSIGVHLHLYMIAPGVGLEPDQLVLVANPMGGTFGYKFSPTSEALVAVAAMATGRPVHLRYNYQQQQQYTGKRSPWEMNVKFAAKKDGTLLAMESDWLVDHGPYSEFGDLLTLRGAQFIGAGYNIPNIRGLGRTVATNHVWGSAFRGYGAPQSMFASECLMDMLAEKLGMDPLELRYKNAYRPGDTNPTGQEPEVFSLPDMIDQLRPKYQAALEKAQKESTATHKKGVGISIGVYGSGLDGPDASEAWAELNADGTITVHTAWEDHGQGADIGCVGTAHEALRPMGVAPEKIKFTWPNTATTPNSGPSGGSRQQVMTGNAIRVACENLLKACEKPGGGYYTYDELKAADKPTKITGNWTASGATHCDAVTGLGKPFVVYMYGVFMAEVTVDVATGQTTVDGMTLMADLGSLCNQLATDGQIYGGLAQGIGLALSEDFEDIKKHATLVGAGFPFIKQIPDKLDIVYVNHPRPDGPFGASGVGELPLTSPHAAIINAIKSATGVRIYRLPAYPEKVLEALKA test_WT_idx007310 test +d-lyxose COc1ccc2c3c([nH]c2c1)[C@H](C=C(C)C)N1C(=O)[C@@H]2CCCN2C(=O)[C@]1(O)[C@H]3O MTIPTEISCPEEDAFQLLDKFSWFPSDDQRRWWEYTGPYLLKLLRDAKYPQKDQVPCLYLLQQLLVPYLGTFPVVGQAPLPWWSNVTTYGVPFELSWNLLHNIVRIGFEPLSHLAESGVDAFNKTAPEECVSRLACLDNTIDLARFRHFQHHLLVTPEEETWLLREKAPLPKSGRGQQTLAVEFQNGGISAKAYFFPGMKSLATGLSPGKLILDSIERLALPGLKEPVHHLRSTLGLQDDGHPTDTAIAPFLLGVDLCTPERSRLKFYVTDQVVSWDRVADMWTLRGKRLEDPQCADGLALLRKLWDLLAIPEGYRSNIRPDFAFGTPPPEDYRPVMMANWTLSPKKKFPDPQIYLLTVGMNDAVVMDALVAFYEVLGWTDLASTYKDKVASYFPGPDFTKTNYIHSGVSFSYRHSKPYLSVYYSPF test_WT_idx009054 test +nad+ Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MNEIKGIERAVQVEVPRPRFLLLAFTDINGSLKGMEIPMERYEEAVEDGVSFDGSSIPGFEGIEDSDLIFKADPSTYAEIPWEGIGRVYGYIYKGDEPYQADPRGILKRVLERLEKEGLKAHIGPEPEFYIFKKNGTWELHIPDSGGYFDLVGLDKAREIRREIALYMPYLGLKPEVLHHEVGKAQHEIDFRYDEALRTADNIVSFKHVVKAVAELHGYYATFMPKPIYGFPGNGMHLHISLWKDGENVFIGEDGLSDTALHFIGGILKHAKALAALTNPTVNSYKRLVPGYEAPVYISWGYRNRSALIRVPAFKGSGARIEYRCPDPSANPYLALAGILMVGLDGIKKKVEPDSYVETNVYEMDDAERERLGIDTLPGSLGEALEELKKDKTVREALGGAYKNFIDYKEREWEEYIEYLSSRDIPIDTKKVTEWELERYFYV test_WT_idx014058 test +nadp+ N[C@@H](Cc1ccccc1)C(=O)O MLAMSPPKPAVELDRHIDLDQAHAVASGGARIVLAPPARDRCRASEARLGAVIREARHVYGLTTGFGPLANRLISGENVRTLQANLVHNLASGVGPVLDWTTARAMVLARLVSIAQGASGASEGTIARLIDLLNSELAPAVPSRGTVGASGDLTPLAHMVLCLQGRGDFLDRDGTRLDGAEGLRRGRLQPLDLSHRDALALVNGTSAMTGIALVNAHACRHLGNWAVALTALLAECLRGRTEAWAAALSDLRPHPGQKDAAARLRARVDGSARVVRHVIAERRLDAGDIGTEPEAGQDAYSLRCAPQVLGAGFDTLAWHDRVLTIELNAVTDNPVFPPDGSVPALHGGNFMGQHVALTSDALATAVTVLAGLAERQIARLTDERLNRGLPPFLHRGPAGLNSGFMGAQVTATALLAEMRATGPASIHSISTNAANQDVVSLGTIAARLCREKIDRWAEILAILALCLAQAAELRCGSGLDGVSPAGKKLVQALREQFPPLETDRPLGQEIAALATHLLQQSPV test_MD_idx002224 test +oxaloacetate CN1CCCCC1 MDESSVCMNGNHGRSRWSLKGTTALVTGGSKGIGYAIVEELAGLGATVYTCSRNENELQQCLEIWREKGLKVEGSICDLLVRTEREKLMQTVADVFDGKLNILVNNAGVVIHKEAKDFTEKDYNIIMGTNFEAAYHLSQIAYPLLKASQNGNVIFLSSIAGFSALPSVSLYSASKGAINQMTKNLACEWAKDNIRVNSVAPGVIVTPLVEAAIKKNPQQKDEIDNFVVKTPMGRAGKPEEVAAVIAFLCFPAASYVTGQIIWADGGFTANGGF test_WT_idx005126 test +furan-2,5-dicarbaldehyde CC(O)=N[C@H]1[C@H](Oc2ccc([N+](=O)[O-])cc2)O[C@H](CO)[C@@H](O)[C@@H]1O MKRKMLKRLLTSAFACMFIANGLITTTVRAVGPKTGEENQVLVPNLNPTPENLEVVGDGFKITSSINLVGEEEADENAVNALREFLTANNIEINSENDPNSTTLIIGEVDDDIPELDEALNGTTAENLKEEGYALVSNDGKIAIEGKDGDGTFYGVQTFKQLVKESNIPEVNITDYPTVSARGIVEGFYGTPWTHQDRLDQIKFYGENKLNTYIYAPKDDPYHREKWREPYPESEMQRMQELINASAENKVDFVFGISPGIDIRFDGDAGEEDFNHLITKAESLYDMGVRSFAIYWDDIQDKSAAKHAQVLNRFNEEFVKAKGDVKPLITVPTEYDTGAMVSNGQPRAYTRIFAETVDPSIEVMWTGPGVVTNEIPLSDAQLISGIYNRNMAVWWNYPVTDYFKGKLALGPMHGLDKGLNQYVDFFTVNPMEHAELSKISIHTAADYSWNMDNYDYDKAWNRAIDMLYGDLAEDMKVFANHSTRMDNKTWAKSGREDAPELRAKMDELWNKLSSKEDASALIEELYGEFARMEEACNNLKANLPEVALEECSRQLDELITLAQGDKASLDMIVAQLNEDTEAYESAKEIAQNKLNTALSSFAVISEKVAQSFIQEALSFDLTLINPRTVKITASSEETSGENAPASFASDGDMNTFWHSKWSSPAHEGPHHLTLELDNVYEINKVKYAPRQDSKNGRITGYKVSVSLDGENFTEVKTGTLEDNAAIKFIEFDSVDAKYVRLDVTDSVSDQANGRGKFATAAEVNVHGKLKENAEVTGSVSLEALEEVQVGENLEVGVGIDELVNAEAFAYDFTLNYDENAFEYVEAISDDGVFVNAKKIEDGKVRVLVSSLTGEPLPAKEVLAKVVLRAEAKAEGSNLSVTNSSVGDGEGLVHEIAGTEKTVNIIEGTSPEIVVNPVRDFKASEINKKNVTVTWTEPETTEGLEGYILYKDGKKVAEIGKDETSYTFKKLNRHTIYNFKIAAKYSNGEVSSKESLTLRTAR test_WT_idx011033 test +l-cysteine CO[C@@]1(N=C(O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@@H]21 MRFIHALLLAGIAHSAYASEKLTFKTDLEKLEREKAAQIGVAIVDPQGEIVAGHRMAQRFAMCSTFKFPLAALVFERIDSGTERGDRKLSYGPDMIVEWSPATERFLASGHMTVLEAAQAAVQLSDNGATNLLLREIGGPAAMTQYFRKIGDSVSRLDRKEPEMSDNTPGDLRDTTTPIAMARTVAKVLYGGALTSTSTHTIERWLIGNQTGDATLRAGFPKDWVVGEKTGTCANGGRNDIGFFKAQERDYAVAVYTTAPKLSAVERDELVASVGQVITQLILSTDK test_WT_idx011960 test +cephalexin NCCCCNCCCN MSQSPDVIEQQHTNRVPKDKQPFPSAQHRHPLDPLRWDEILLARSVLLNSSLLTEGHPTVHIITLETPEKEEVLNWKPGQLPAPLRRAYVETILFGKTHKIVVDVAAGALVSDEIHHAPGYPSLSSNDILIVATLPSTHPPFLQSLKARGVGVSDVVCLPISPGWFGIPEEEGKRLVKALCYNKNGSANVFMRPLEGIVILLDLDRKQILKYVDDRKVPIPKVEGTDYRLFAQKPPLMKPLNPISLEQPLGPSFKVEGNLVKWANWEFHVRPDFRAGMVISQAVIHDPETGEARSVLYEGFPSELFVPYMDPSEGWYFKTYMDSGEYGLGMLALPLQPLNDCPRNAHYFDAVFAGPDGNPYVTPNILCVFERYAGDVAWRHSEAFVQDFEVHEVRPKVTLVVRMVGSVGNYDYIFDWEFQTDGILRVNVGMTGLLMVKATSINSIAENIVDLHGTLVSENTIGVFHDHFINFHLDLDIDGLTNTFIKKILKRKNVVNNESPRKSYWTTENQIAETEDDAKIRLKAFEPSEFHIVNSKKRTRLGNPVGYRIVPGFTADSLLSSVDPPQHRAAFIDNQIWVTPLNKSERWAGGLFVYESHGEDTLAVWSKRNRAIQGRDIVLWYTMGFHHVPCQEDFPIMPTLSGSFELKPSNFLERNPILKTLPNYPSQLPKCSIGSHVDER test_WT_idx007630 test +atp CC=CCO MSIIKSYAAKEAGSELELYEYDAGELRPEDVEVQVDYCGICHSDLSMIDNEWGFSQYPLVAGHEVIGRVAALGSAAQEKGVKVGQRVGVGWTARSCGHCDACISGNQINCLEGAVATILNRGGFAEKLRADWQWVIPLPESIDIESAGPLLCGGITVFKPLLMHHITATSRVGVIGIGGLGHIAIKLLHAMGCEVTAFSSNPSKEQEVLAMGADKVVNSRDPDALNALAGQFDLIINTVNVDLDWQPYFEALAYGGHFHTVGAVMKPLPVPAFTLIAGDRSISGSATGTPYELRKLMKFAGRSKVSPTTELFPMSQINEAIQHVRDGKARYRVVLQADF test_WT_idx006027 test +menadione CC(=O)C(=O)[O-] MKNLKGIFSALLVSFNADGSINEKGLRQIVRYNIDKMKVDGLYVGGSTGENFMLSTEEKKEIFRIAKDEAKDEIALIAQVGSVNLQEAIELGKYATELGYDSLSAVTPFYYKFSFPEIKHYYDSIIEATGNYMIVYSIPFLTGVNIGVEQFGELYKNPKVLGVKFTAGDFYLLERLKKAYPNHLIWAGFDEMMLPAASLGVDGAIGSTFNVNGVRARQIFELTQAGKLKEALEIQHVTNDLIEGILANGLYLTIKELLKLDGVEAGYCREPMTKELSPEKVAFAKELKAKYLS test_WT_idx012864 test +caffeoyl-coa COc1cc(C=O)cc(OC)c1 MVSAHFILIHTICHGAWLWYKLIPLLQSAGHNATAIDLVASGIDPRQLEQIGTWEQYSEPLFTLIESIPEGKKVILVGESGGGINIALAAEKYPEKVSALVFHNALMPDIDHSPAFVYKKFSEVFTDWKDSIFSNYTYGNDTVTAVELGDRTLAENIFSNSPIEDVELAKHLVRKGSFFEQDLDTLPNFTSEGYGSIRRVYVYGEEDQIFSRDFQLWQINNYKPDKVYCVPSADHKIQISKVNELAQILQEVANSASDLLAVA test_WT_idx004052 test +thiosulfate Nc1c(S(=O)(=O)O)cc(Nc2ccc(S(=O)(=O)O)c(N=c3[nH]c(Cl)nc(=Nc4cccc(S(=O)(=O)O)c4)[nH]3)c2)c2c1C(=O)c1ccccc1C2=O MRLSPVFVALLSGLLAADLGLARSVAPRVADSPAAVTGTRKTSLLKNVAGLPPVPSAAQVAATSLNTDDIQGDILVGMHKQKQLFYFFAINDPATFKTHLASDIAPVVASVTQLSNVATQPLVALNIAFSNTGLLALGVTDNLGDSLFANGQAKDATSFKESTSSWVPQFAGTGIHGVIILASDTTDLIDQQVASIESTFGSSISKLYSLSASIRPGNEAGHEMFGFLDGIAQPAINGFNTPLPGQNIVDAGVIITGATNDPITRPSWAVGGSFLAFRQLEQLVPEFNKYLLDNAPAGSGSLQARADLLGARMVGRWKSGAPIDLTPTADDPALGADAQRNNNFTYSHAGFDLGSDQSHCPFSAHIRKTRPRADLGGSLTPPNLSAGANSIMRSGIPYGPEVTSAESASNTTTQERGLAFVAYQAQLSQGFHFLQQTWADNANFPPGKTPATVGLDPIIGQNNGQPRVVNGLLPSNSSASLSIPQFVVSHGGEYFFSPPISAIGGRLSA test_WT_idx006439 test +d-glucosamine 1-phosphate CC(=O)C=O MSYTVITGANGFIAQHIIKILLSNGHKVIGTVRTQEKADTIANLFDNENLILEIVPDLNAVEAFDPLFKKYNTQIKYVLHTASPVDSTLTDLQNDFINTAITGTLSVFNAIKKYAADSVESVVYTSSSVAGANFKTFLDPTAVINEESWNPDDREDVVDILSAYSVSKKLAEKAAWNFKEENKDVIKFRLSTVNPFFVTGPQAFDETAKGKLNTTASYFEQILASKPDGNLAPFIGSPAVDVRDLAKAHYLALTEPRFDGQRIFLDGENYTTQQWYDVIHEKFPELNGKIAKGQPGTNKFQEGSMAKMDFSKSKKLLGFDQIPLKQTITDGMRQLLRVRGIPQN test_WT_idx004985 test +cu2+ C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O MTDTATTPQTTDAPAFPSNRSCPYQLPDGYAQLRDTPGPLHRVTLYDGRQAWVVTKHEAARKLLGDPRLSSNVTDDNFPATSPAFEAVRESPQAFIGLDPPEHGTRRRMTISEFTVKRIKGMRPEVEEVVHGFLDEMLAAGPTADLVSQFALPVPSMVICRLLGVPYADHEFFQDASKRLVQSTDAQSALTARNDLAGYLDGLITQFQTEPGAGLVGALVADQLANGEIDREELISTAMLLLIAGHETTASMTSLSVITLLDHPEQYAALRADRSLVPGAVEELLRYLAIADIAGGRVATADIEVEGHLIRAGEGVIVVNSIANRDGTVYEDPDALDIHRSARHHLAFGFGVHQCLGQNLARLELEVILNALMDRVPTLRLAVPVEQLVLRPGTTIQGVNELPVTW test_MD_idx003769 test +pyruvate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSLEALFNPKSVAVIGASAKPGKIGYAIMKNLIEYGYEGKIYPVNIKGGEIEINGRKFKVYKSVLEIPDEVDMAVIVVPAKFVPQVLEECGQKGVKVVPIISSGFGELGEEGKKVEQQLVETARKYGMRILGPNIFGVVYTPAKLNATFGPTDVLPGPLALISQSGALGIALMGWTILEKIGLSAVVSVGNKADIDDADLLEFFKDDENTRAILIYMEGVKDGRRFMEVAKEVSKKKPIIVIKAGRSERGAKAAASHTGSLAGSDKVYSAAFKQSGVLRAYTIGEAFDWARALSNLPEPQGDNVVIITNGGGIGVMATDAAEEEGLHLYDNLEELKIFANHMPPFGSYKNPVDLTGMADGKSYEGAIRDALAHPEMHSIAVLYCQTAVLDPRELAEIVIREYNESGRKKPLVVAIVGGIEAKEAIDMLNENGIPAYPEPERAIKALSALYKWSKWKAKHKEK test_WT_idx004564 test +nadph CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O MMLSATQPLSEKLPAHGCRHVAIIMAGNGRWAKKQGKIRAFGHKAGAKSVRRAVSFAANNGIEALTLYAFSSENWNRPAQEVSALMELFVWALDSEVKSLHRHNVRLRIIGDTSRFNSRLQERIRKSEALTAGNTGLTLNIAANYGGRWDIVQGVRQLAEKVQQGNLQPDQIDEEMLNQHVCMHELAPVDLVIRTGGEHRISNFLLWQIAYAELYFTDVLWPDFDEQDFEGALNAFANRERRFGGTEPGDETA test_MD_idx001228 test +4-oxoretinal O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MQIGLVGLGRMGLNLALNMLDHGHEVIGYAITRATVDKAAAQGVKGTCSLEEMVGKLVAPRLVWLMIPAGKAVDEVIEQLVPSLAPGDIIVDGGNSHYRDTLRRYKFLKARGIRFADSGTSGGVEGARHGACCMVGAEDEVFAYLEPLFKDITVPGGYLHTGPPGSGHYVKMVHNGIEYGMMQAIGEGMEVLASAPFKLDLKEVARVWRHGSVIRGWLMDLMENALAKDNTLDGIKDIAYSSGEGLWTVEEALRLKVPAPVITAALVMRYRSEQEESFATKVVAALRHEFGGHDVARK test_MD_idx000300 test +norepinephrine C[C@@](O)(CCOP(=O)(O)OP(=O)(O)O)CC(=O)O MAAGKNWVLTVTAQTPTNIAVIKYWGKRDEDLILPINDSISVTLDPDHLCTTTSVAVSPAFTHDRMWLNGKEVPLSGVRYQNCLKELRSLANDVEEEEKGIKISKKDWEKLHVHIVSYNNFPTAAGLASSAAGLACLVFSLAKLMNVKEDNSRLSAIARQGSGSACRSLYGGFVKWIMGKEENGSDSIAVQLADEKHWDDLVIIIVVVSSRQKETSSTSGMRETVETSALIQHRAKEVVPKRIIQMEEATKNRDFPAFSRLACADSNQFHAVCLDTLPPIFYMKDTSHRIISCVEKWNRFEGTPQVAYTFDAGPNAVLISHNRKTAAQLLQRLLFYFPPQSEADLNSYVIGDKSILQDAGIQDLKDIEALSPPPEIEDNIPSQKYRGDVSYFICTRPGRGPVVLSDESRSLINPETGLPK test_WT_idx012628 test +nadh NCCc1ccc([N+](=O)[O-])cc1 MSNKCDVVVVGGGISGMAAAKLLHDSGLNVVVLEARDRVGGRTYTLRNQKVKYVDLGGSYVGPTQNRILRLAKELGLETYKVNEVERLIHHVKGKSYPFRGPFPPVWNPITYLDHNNFWRTMDDMGREIPSDAPWKAPLAEEWDNMTMKELLDKLCWTESAKQLATLFVNLCVTAETHEVSALWFLWYVKQCGGTTRIISTTNGGQERKFVGGSGQVSERIMDLLGDRVKLERPVIYIDQTRENVLVETLNHEMYEAKYVISAIPPTLGMKIHFNPPLPMMRNQMITRVPLGSVIKCIVYYKEPFWRKKDYCGTMIIDGEEAPVAYTLDDTKPEGNYAAIMGFILAHKARKLARLTKEERLKKLCELYAKVLGSLEALEPVHYEEKNWCEEQYSGGCYTTYFPPGILTQYGRVLRQPVDRIYFAGTETATHWSGHMEGAVEAGERAAREILHAMGKIPEDEIWQSEPESVDVPAQPITTTFLERHLPSVPGLLRLIGLTTIFSATALGFLAHKRGLLVRV test_MD_idx004633 test +l-tryptophan CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O MLKVISSLLFYMTASLMAVASPLAHSGESRGEYPTVSEIPVGEVRLYQIDDGVWSHIATHTFDGVVYPSNGLIVRDGDELLLIDTAWGTKNTVALLAEIEKQIGLPVTRSVSTHFHDDRVGGVDALRAAGVATYASPSTRRLAEAEGNEVPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSANVLYGGCAVLELSRTSAGNVADADLAEWPGSVERIQQHYPEAEVVIPGHGLPGGLDLLQHTANVVKAHTNRSVAE test_WT_idx003747 test +acetylthiocholine Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O MELIQDTSRPPAKYVKGIPLIKYFAEALGPLESFEAWPDDLLISTYPKSGTTYVSEILDLIYQEGDLEKCQRAPVFLRVPFLEFSAPGVPTGVELLKDTPAPRLLKTHLPLALLPKTLLDQKVKVIYIARNAKDVAVSYYHFYRMAKVHPDPGTWDSFLEKFMAGEVCYGSWYQHVQEWWELSHTHPVLYLFYEDIKEDPKREIQKILEFIGRSLPEETVDHIVQRTSFKEMKKNPMTNYSTIPTAVMDHSISAFMRKGITGDWKSTFTVAQNELFEAHYAKKMAGCKLRFRWEL test_MD_idx006549 test +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MANEVIKCKAAVAWEAGKPLSIEEIEVAPPKAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIKVTQGKGLMPDGTSRFTCKGKTILHYMGTSTFSEYTVVADISVAKIDPLAPLDKVCLLGCGISTGYGAAVNTAKLEPGSVCAVFGLGGVGLAVIMGCKVAGASRIIGVDINKDKFARAKEFGATECINPQDFSKPIQEVLIEMTDGGVDYSFECIGNVKVMRAALEACHKGWGVSVVVGVAASGEEIATRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTHNLSFDEINKAFELMHSGKSIRTVVKI test_MD_idx000007 test +5alpha-androstane-3alpha-ol-17-one CCOO MSRQSISLRFPLLLLLLSPSPVFSADPGAPAPVNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPEIWTWLRTTLRPSPSFIHFLLTHGRWLWDFVNATFIRDTLMRLVLTVRSNLIPSPPTYNIAHDYISWESFSNVSYYTRILPSVPRDCPTPMDTKGKKQLPDAEFLSRRFLLRRKFIPDPQSTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDNLERQYQLRLFKDGKLKYQMLNGEVYPPSVEEAPVLMHYPRGIPPQSQMAVGQEVFGLLPGLMLYATIWLREHNRVCDLLKAEHPTWGDEQLFQTARLILIGETIKIVIEEYVQQLSGYFLQLKFDPELLFGAQFQYRNRIAMEFNQLYHWHPLMPDSFRVGPQDYSYEQFLFNTSMLVDYGVEALVDAFSRQPAGRIGGGRNIDHHILHVAVDVIKESRVLRLQPFNEYRKRFGMKPYTSFQELTGEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEMGAPFSLKGLLGNPICSPEYWKASTFGGEVGFNLVKTATLKKLVCLNTKTCPYVSFHVPDPRQEDRPGVERPPTEL test_WT_idx001454 test +gamma-l-glutamyl-l-cysteine CSCC[C@H](N)C(=O)O MNHNSNLVLPSHQTETQTQDETDISVWRFRGSDNAAKASSVTMRVIVYKLFDECSLDVKKPLLPLAHGDPSVYPCYRTSILVENAVVDVLRSGKGNSYGPAAGILPARQAVADYVNRDLTNKVKPNDVFITVGCNQGIEVVLQSLARPNANILLPRPSYPHYEARAVYSGLEVRKFDLLPEKEWEIDLPGIEAMADENTVAMVIINPNNPCGNVYSYDHLKKVAETAKKLGIMVITDEVYCQTIFGDKPFVPMGEFSSITPVITLGGISKGWIVPGWRIGWIALNDPRGILKSTGMVQSIQQNLDITPDATTIVQAALPEILGKANKELFAKKNSMLKQNVELVCDRLKEIPCLVCNKKPESCTYLLTKLKLPLLEDIEDDMDFCMKLAKEENLVLLPGVALGLKNWIRITIGVEAQMLEDALERLNGFCKRHLKKTESSFQALSNGKI test_WT_idx009408 test +imp O=N[O-] MGFSPLISCSAMGALILSCLLLQASNSNAQLRPDFYFRTCPSVFNIIGDIIVDELRTDPRIAASLLRLHFHDCFVRGCDASILLDNSTSFRTEKDAAPNANSARGFGVIDRMKTSLERACPRTVSCADVLTIASQISVLLSGGPWWPVPLGRRDSVEAFFDLANTALPSPFFTLAQLKKAFADVGLNRPSDLVALSGGHTFGRAQCQFVTPRLYNFNGTNRPDPTLDPTYLVQLRALCPQNGNGTVLVNFDVVTPNTFDRQYYTNLRNGKGLIQSDQELFSTPGADTIPLVNLYSSNTFAFFGAFVDAMIRMGNLRPLTGTQGEIRQNCRVVNSRIRGMENDDGVVSSI test_WT_idx001195 test +nadph CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@H]12)c1ccco1 MSIQHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVKYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDHWEPELNEAIPNDERDTTTPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGASERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW test_WT_idx012011 test +l-cysteine N[C@@H](CS)C(=O)O MALLSQAGGSYTVVPSGVCSKAGTKAVVSGGVRNLDVLRMKEAFGSSYSRSLSTKSMLLHSVKRSKRGHQLIVAASPPTEEAVVATEPLTREDLIAYLASGCKTKDKYRIGTEHEKFGFEVNTLRPMKYDQIAELLNGIAERFEWEKVMEGDKIIGLKQGKQSISLEPGGQFELSGAPLETLHQTCAEVNSHLYQVKAVAEEMGIGFLGIGFQPKWRREDIPIMPKGRYDIMRNYMPKVGTLGLDMMLRTSTVQVNLDFSSEADMIRKFRAGLALQPIATALFANSPFTEGKPNGFLSMRSHIWTDTDKDRTGMLPFVFDDSFGFEQYVDYALDVPMYFAYRKNKYIDCTGMTFRQFLAGKLPCLPGELPSYNDWENHLTTIFPEVRLKRYLEMRGADGGPWRRLCALPAFWVGLLYDDDSLQAILDLTADWTPAEREMLRNKVPVTGLKTPFRDGLLKHVAEDVLKLAKDGLERRGYKEAGFLNAVDEVVRTGVTPAEKLLEMYNGEWGQSVDPVFEELLY test_MD_idx009237 test +d-fructose 1-phosphate c1ccc2[nH]ccc2c1 MKGYFGPYGGQYVPEILMPALEELEAAYEEIMKDESFWKEFNDLLRDYAGRPTPLYFARRLSEKYGARIYLKREDLLHTGAHKINNAIGQVLLAKKMGKTRIIAETGAGQHGVATATAAALFGMECVIYMGEEDTIRQKPNVERTKLLGAKVVPVKSGSRTLKDAIDEALRDWITNLQTTYYVIGSVVGPHPYPIIVRNFQKVIGEETKKQILEKEGRLPDYIVACVGGGSNAAGIFYPFIDSGVKLIGVEAGGEGLETGKHAASLLKGKIGYLHGSKTFVLQDDWGQVQVTHSVSAGLDYSGVGPEHAYWRETGKVLYDAVTDEEALDAFIELSRLEGIIPALESSHALAYLKKINIKGKVVVVNLSGRGDKDLESVLNHPYVRERIR test_MD_idx008235 test +p-nitrophenyl-alpha-l-rhamnopyranoside O=C1C=CC(=Nc2cc(Cl)c(O)c(Cl)c2)C=C1 MRRFLLLYATQQGQAKAIAEEICEQAVVHGFSADLHCISESDKYDLKTETAPLVVVVSTTGTGDPPDTARKFVKEIQNQTLPVDFFAHLRYGLLGLGDSEYTYFCNGGKIIDKRLQELGARHFYDTGHADDCVGLELVVEPWIAGLWPALRKHFRSSRGQEEISGALPVASPASSRTDLVKSELLHIESQVELLRFDDSGRKDSEVLKQNAVNSNQSNVVIEDFESSLTRSVPPLSQASLNIPGLPPEYLQVHLQESLGQEESQVSVTSADPVFQVPISKAVQLTTNDAIKTTLLVELDISNTDFSYQPGDAFSVICPNSDSEVQSLLQRLQLEDKREHCVLLKIKADTKKKGATLPQHIPAGCSLQFIFTWCLEIRAIPKKAFLRALVDYTSDSAEKRRLQELCSKQGAADYSRFVRDACACLLDLLLAFPSCQPPLSLLLEHLPKLQPRPYSCASSSLFHPGKLHFVFNIVEFLSTATTEVLRKGVCTGWLALLVASVLQPNIHASHEDSGKALAPKISISPRTTNSFHLPDDPSIPIIMVGPGTGIAPFIGFLQHREKLQEQHPDGNFGAMWLFFGCRHKDRDYLFRKELRHFLKHGILTHLKVSFSRDAPVGEEEAPAKYVQDNIQLHGQQVARILLQENGHIYVCGDAKNMAKDVHDALVQIISKEVGVEKLEAMKTLATLKEEKRYLQDIWS test_WT_idx007026 test +d-allitol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKRGYEVLRDPHLNKGMAFTLEERQQLNIHGLLPPCFLGQDVQVFSILKNFERLTSDLDRYILLMSLQDRNEKLFYKVLTSDIERFMPIVYTPTVGLACQQYGLAFRRPRGLFITIHDRGHIATMLKSWPESVIKAIVVTDGERILGLGDLGCYGMGIPVGKLALYTACGGVKPHECLPVMLDVGTDNEALLKDPLYIGLRHKRIRGQAYDDLLDEFMEAVTSRYGMNCLIQFEDFANANAFRLLHKYRNKYCTFNDDIQGTASVAVAGLLAALRITKNRLSDHTVLFQGAGEAALGIANLIVMAMEKEGVSKEAAVKRIWMVDSKGLIVKGRASLTAEKTRFAHEHAEMKNLEDIVKDIKPSVLIGVAAIGGAFTKEILQDMAAFNKRPIIFALSNPTSKAECTAEQCYKYTEGRGIFASGSPFDPVTLPNGKTLYPGQGNNSYVFPGVALGVIACGLKHIGEDVFLTTAEVIAEQVSEENLQEGRLYPPLVTIQHVSLKIAVRIAEEAYRNNTASTYPQPKDLEAFIQSQIYSTDYNSFVADSYTWPEEAMKVKL test_WT_idx000748 test +nad+ CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS MSQTHKHAIPANIADRCLINPEQYETKYKQSINDPDTFWGEQGKILDWITPYQKVKNTSFAPGNVSIKWYEDGTLNLAANCLDRHLQENGDRTAIIWEGDDTSQSKHISYRELHRDVCRFANTLLDLGIKKGDVVAIYMPMVPEAAVAMLACARIGAVHSVIFGGFSPEAVAGRIIDSSSRLVITADEGVRAGRSIPLKKNVDDALKNPNVTSVEHVIVLKRTGSDIDWQEGRDLWWRDLIEKASPEHQPEAMNAEDPLFILYTSGSTGKPKGVLHTTGGYLVYAATTFKYVFDYHPGDIYWCTADVGWVTGHSYLLYGPLACGATTLMFEGVPNWPTPARMCQVVDKHQVNILYTAPTAIRALMAEGDKAIEGTDRSSLRILGSVGEPINPEAWEWYWKKIGKEKCPVVDTWWQTETGGFMITPLPGAIELKAGSATRPFFGVQPALVDNEGHPQEGATEGNLVITDSWPGQARTLFGDHERFEQTYFSTFKNMYFSGDGARRDEDGYYWITGRVPDVLNVSGHRLGTAEIESALVAHPKIAEAAVVGIPHAIKGQAIYAYVTLNHGEEPSPELYAEVRNWVRKEIGPLATPDVLHWTDSLPKTRSGKIMRRILRKIAAGDTSNLGDTSTLADPGVVEKLLEEKQAIAMPS test_MD_idx002449 test +benzene dihydrodiol O=C(O)C(=O)CC1(C(=O)O)C=CC(O)C=C1 MVAELTALRDQIDEVDKALLNLLAKRLELVAEVGEVKSRFGLPIYVPEREASMLASRRAEAEALGVPPDLIEDVLRRVMRESYSSENDKGFKTLCPSLRPVVIVGGGGQMGRLFEKMLTLSGYQVRILEQHDWDRAADIVADAGMVIVSVPIHVTEQVIGKLPPLPKDCILVDLASVKNGPLQAMLVAHDGPVLGLHPMFGPDSGSLAKQVVVWCDGRKPEAYQWFLEQIQVWGARLHRISAVEHDQNMAFIQALRHFATFAYGLHLAEENVQLEQLLALSSPIYRLELAMVGQLFAQDPQLYADIIMSSERNLALIKRYYKRFGEAIELLEQGDKQAFIDSFRKVEHWFGDYAQRFQSESRVLLRQANDNRQ test_MD_idx004144 test +nad+ N[C@@H](CO)C(=O)O MKQIAFIGLGHMGAPMATNLLKAGYLLNVFDLVQSAVDGLVAAGASAARSARDAVQGADVVISMLPASQHVEGLYLDDDGLLAHIAPGTLVLECSTIAPTSARKIHAAARERGLAMLDAPVSGGTAGAAAGTLTFMVGGDAEALEKARPLFEAMGRNIFHAGPDGAGQVAKVCNAQLLAVLMIGTAEAMALGVANGLEAKVLAEIMRRSSGGNWALEVYNPWPGVMENAPASRDYSGGFMAQLMAKDLGLAQEAAQASASSTPMGSLALSLYRLLLKQGYAERDFSVVQKLFDPTQGQ test_MD_idx000203 test +dump CC(=O)C(C)=O MELFLAGRRVLVTGAGKGIGRGTVQALHATGARVVAVSRTQADLDSLVRECPGIEPVCVDLGDWEATERALGSVGPVDLLVNNAAVALLQPFLEVTKEAFDRSFEVNLRAVIQVSQIVARGLIARGVPGAIVNVSSQCSQRAVTNHSVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTSMGQATWSDPHKAKTMLNRIPLGKFAEVEHVVNAILFLLSDRSGMTTGSTLPVEGGFWAC test_WT_idx004830 test +mg2+ O=C(O)[C@@H]1C[C@@H](O)CN1 MFADHVFHVVDTHTEGEPTRIVLSGVNVKGEDIIEKREYFKEHYDWIRTALLHEPRGHSDQSGAVLVPSDIADFGVIYMDTSGYLDMCGHATMGVATVLVELGIIEKKEPYTTVKLETPAGLVEAKAKVKGGVVKEVTVVDVPSFYVGEFVIEYPGRGKIKVDVAFGGNFYVIADARDLGLRVRREYIKELIPTALKLIKVANEQIKVQHPRKGVQNRINLAMLTDEPEREDSDGKNVVIWGEGSVDRSPCGTGSASRVATLYSKGILKEGDIFVHESILGTQFRIKIVGTTKIGEYTAIIPEITGSAYITKISQDIISKNDPLWKGFLLR test_MD_idx008617 test +pyridine-2-aldehyde CC1=C2N=C(C=C3N=C(C(C)=C4N[C@@](C)([C@@H]5N=C1[C@](C)(CCC(O)=NC[C@@H](C)OP(=O)(O)O[C@H]1[C@@H](O)[C@@H]([n+]6c[nH]c7cc(C)c(C)cc76)O[C@@H]1CO)[C@H]5CC(=N)O)[C@@](C)(CC(=N)O)[C@@H]4CCC(=N)[O-])[C@@](C)(CC(=N)O)[C@@H]3CCC(=N)[O-])C(C)(C)[C@@H]2CCC(=N)[O-].[Co] MKIYTKNGDKGQTRIIGKQILYKNDPRVAAYGEVDELNSWVGYTKSLINSHTQVLSNELEEIQQLLFDCGHDLATPADDERHSFKFKQEQPTVWLEEKIDNYTQVVPAVKKFILPGGTQLASALHVARTITRRAERQIVQLMREEQINQDVLIFINRLADYFFAAARYANYLEQQPDMLYRNSKDVFR test_MD_idx001162 test +linoleoylethanolamide CC(O)=N[C@H](CSCc1c(C)c(=O)n2c(=O)c(C)c(C)n12)C(O)=NC1C(OC2C(O)C(O)C(O)C(O)C2O)OC(CO)C(O)C1O MSGLRLMAIHAHPDDESSKGAATMARYAAEGNQVMVVTCTGGERGDILNPAMDKPGILDNIFAVRQEEMAKAMEILGTEHRWLGYEDSGLPQGDPLPPLPEGCFALEDSDKVTQDLVKILREFRPHVIITYDENGGYPHPAHLKVHEVSMLAWEKSGDAAYAPELGAPWEPLKLYYTHGFIRQRMEMFHDLLIEQGKPSPYTPMLERWKANEADVMARVTTQVPCERFFDQRDDALRAHATQIDPAGAFFGTPVEVQRRLWPTEEFELAKTRVKTSIPEDDLFAGITPDAE test_MD_idx007270 test +phosphoenolpyruvate N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MAADKGVKVFGMWASPMAIRVEWALRLKGVDYEYVDEDLANKSEALLRHNPVTKKVPVLVHDGKPLAESTVIVEYIDEAWKHGYPIMPSDPFDRAQARFWARFAEEKCNAALYPIFMTTGEEQRKLVHEAQQCLKTLETALEGKKFFGGDAFGYLDIVTGAFAYWLPVIEEACGVEVVTDEALPLMKAWFDRVLAVDAVKAVLPPRDKLVALNKARREQILSA test_MD_idx005637 test +trans-hex-2-enoyl-coa NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)C[C@@H]1O MNIKPASEASLKDWLELRNKLWSDSEASHLQEMHQLLAEKYALQLLAYSDHQAIAMLEASIRFEYVNGTETSPVGFLEGIYVLPAHRRSGVATMLIRQAEVWAKQFSCTEFASDAALDNVISHAMHRSLGFQETEKVVYFSKKID test_WT_idx008493 test +nigerose CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)O MGFSVFTPTRSLDGVSGFFQGAFLLSLFLVLFKAVQFYLRRQWLLKALEKFPSTPSHWLWGHDLKDREFQQVLTWVEKFPGACLQWLSGSKTRVLLYDPDYVKVVLGRSDPKASGIYQFLAPWIGYGLLLLNGKKWFQHRRMLTPAFHYGILKPYVKIMADSVNIMLDKWEKLDDQDHPLEIFHYVSLMTLDTVMKCAFSHQGSVQLDVNSRSYTKAVEDLNNLTFFRVRSAFYGNSIIYNMSSDGRLSRRACQIAHEHTDGVIKMRKAQLQNEEELQKARKKRHLDFLDILLFAKMEDGKSLSDEDLRAEVDTFMFEGHDTTASGISWVFYALATHPEHQERCREEVQSILGDGTSVTWDHLDQIPYTTMCIKEALRLYPPVPSVSRELSSPVTFPDGRSIPKGITTTILIYGLHHNPSYWPNPKVFDPSRFSPDSPRHSHAYLPFSGGARNCIGKQFAMNELKVAVALTLLRFELLPDPTRIPVPMARLVLKSKNGIHLRLKKLR test_WT_idx006899 test +acetyl-coa CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MDAESIEWKLTANLRNGPTFFQPLADSIEPLQFKLIGSDTVATAFPVFDTKYIPDSLINYLFRLFNLEIESGKTYPQLHSLTKQGFLNYWFHSFAVVVLQTDEKFIQDNQDWNSVLLGTFYIKPNYAPRCSHNCNAGFLVNGAHRGQKVGYRLAQVYLNWAPLLGYKYSIFNLVFVTNQASWKIWDKLNFQRIGLVPHAGILNGFSEPVDAIIYGKDLTKIEPEFLSME test_MD_idx005053 test diff --git a/models/CatRange/benchmarks/retrained_comparators/runs/realkcat_kcat_esmc_fold5/dlkcat_input_train.tsv b/models/CatRange/benchmarks/retrained_comparators/runs/realkcat_kcat_esmc_fold5/dlkcat_input_train.tsv new file mode 100644 index 00000000..da29c0a2 --- /dev/null +++ b/models/CatRange/benchmarks/retrained_comparators/runs/realkcat_kcat_esmc_fold5/dlkcat_input_train.tsv @@ -0,0 +1,3788 @@ +Substrate Name Substrate SMILES Protein Sequence pair_id split +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MANEVIKCKAAVAWEAGKPLSIEEIEVAPPKAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKTILHYMGTSTFSEYTVVADISVAKIDPLAPLDKVCLLGCGISTGYGAAVNTAKLEPGSVCAVFGLGGVGLAVIMGCKVAGASRIIGVDINKDKFARAKEFGATECINPQDFSKPIQEVLIEMTDGGVDYSFECIGNVKVMRAALEACHKGWGVSVVVGVAASGEEIATRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTHNLSFDEINKAFELMHSGKSIRTVVKI train_WT_idx000000 train +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MLRLTSARSIVSPLRKGAFGSIRTLATSVPETQKGVIFYENGGKLEYKDIPVPKPKPNEILINVKYSGVCHTDLHAWKGDWPLPTKLPLVGGHEGAGVVVAMGENVKGWNIGDFAGIKWLNGSCMSCEYCELSNESNCPDADLSGYTHDGSFQQYATADAVQAARIPKGTDLAEVAPILCAGVTVYKALKSANLKAGDWVAISGAAGGLGSLAVQYAKAMGYRVVGIDGGEEKGKLVKQLGGEAFVDFTKTKDMVAEIQEITNGGPHGVINVSVSEAAMNASTQFVRPTGTVVLVGLPAGAVIKSEVFSHVVKSINIKGSYVGNRADTREAINFFANGHVHSPIKVVGLSELPKVYELMEQGKILGRYVVDTSN train_WT_idx000001 train +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MLRLTSARSIVSPLRKGAFGSIRTLATSVPETQKGVIFYENGGKLEYKDIPVPKPKPNEILINVKYSGVCHTDLHAWKGDWPLPTKLPLVGGHEGAGVVVAMGENVKGWNIGDFAGIKWLNGSCMSCEYCELSNESNCPDADLSGYTHDGSFQQYATADAVQAARIPKGTDLAEVAPILCAGVTVYKALKSANLKAGDWVAISGAAGGLGSLAVQYAKAMGYRVVGIDGGEEKGKLVKQLGGEAFVDFTKTKDMVAEIQEITNGGPHGVINVSVSEAAMNASTQFVRPTGTVVLVGLPAGAVIKSEVFSHVVKSINIKGSYVGNRADTREAINFFANGHVHSPIKVVGLSELPKVYELMEQGKILGRYVVDTSN train_WT_idx000003 train +nad+ CCO MSTAGKVIKCKAAVLWEPHKPFTIEDIEVAPPKAHEVRIKMVATGVCRSDDHAVSGSLFTPLPAVLGHEGAGIVESIGEGVTCVKPGDKVIPLFSPQCGKCRICKHPESNLCCQTKNLTQPKGALLDGTSRFSCRGKPIHHFISTSTFSQYTVVDDIAVAKIDAAAPLDKVCLIGCGFSTGYGSAVQVAKVTPGSTCAVFGLGGVGLSVVIGCKTAGAAKIIAVDINKDKFAKAKELGATDCINPQDYTKPIQEVLQEMTDGGVDFSFEVIGRLDTMTSALLSCHSACGVSVIVGVPPSAQSLSVNPMSLLLGRTWKGAIFGGFKSKDAVPKLVADFMAKKFPLEPLITHVLPFEKINEAFDLLRAGKSIRTVLTF train_WT_idx000004 train +nad+ CCCCCCCCO MSTAGKVIKCKAAVLWEPHKPFTIEDIEVAPPKAHEVRIKMVATGVCRSDDHAVSGSLFTPLPAVLGHEGAGIVESIGEGVTCVKPGDKVIPLFSPQCGKCRICKHPESNLCCQTKNLTQPKGALLDGTSRFSCRGKPIHHFISTSTFSQYTVVDDIAVAKIDAAAPLDKVCLIGCGFSTGYGSAVQVAKVTPGSTCAVFGLGGVGLSVVIGCKTAGAAKIIAVDINKDKFAKAKELGATDCINPQDYTKPIQEVLQEMTDGGVDFSFEVIGRLDTMTSALLSCHSACGVSVIVGVPPSAQSLSVNPMSLLLGRTWKGAIFGGFKSKDAVPKLVADFMAKKFPLEPLITHVLPFEKINEAFDLLRAGKSIRTVLTF train_WT_idx000005 train +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSTAGKVIKCKAAVLWEPHKPFTIEDIEVAPPKAHEVRIKMVATGVCRSDDHAVSGSLFTPLPAVLGHEGAGIVESIGEGVTCVKPGDKVIPLFSPQCGKCRICKHPESNLCCQTKNLTQPKGALLDGTSRFSCRGKPIHHFISTSTFSQYTVVDDIAVAKIDAAAPLDKVCLIGCGFSTGYGSAVQVAKVTPGSTCAVFGLGGVGLSVVIGCKTAGAAKIIAVDINKDKFAKAKELGATDCINPQDYTKPIQEVLQEMTDGGVDFSFEVIGRLDTMTSALLSCHSACGVSVIVGVPPSAQSLSVNPMSLLLGRTWKGAIFGGFKSKDAVPKLVADFMAKKFPLEPLITHVLPFEKINEAFDLLRAGKSIRTVLTF train_WT_idx000006 train +nad+ CCCCCCCCO MANQVIRCKAAVAWEAGKPLSIEEIEVAPPQAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKPILHFMGTSTFSEYTVVADISVAKIDPSAPLDKVCLLGCGISTGYGAAVNTAKVEPGSTCAVFGLGGVGLAVIMGCKVAGASRIIGIDINKDKFAKAKEFGATECINPQDFSKSIQEVLIEMTDGGVDFSFECIGNVKVMRSALEAAHKGWGVSVVVGVAASGEEISTRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTGNLSFDQINKAFDLMHSGNSIRTVLKM train_WT_idx000007 train +nad+ CCCCCCCC=O MANQVIRCKAAVAWEAGKPLSIEEIEVAPPQAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKPILHFMGTSTFSEYTVVADISVAKIDPSAPLDKVCLLGCGISTGYGAAVNTAKVEPGSTCAVFGLGGVGLAVIMGCKVAGASRIIGIDINKDKFAKAKEFGATECINPQDFSKSIQEVLIEMTDGGVDFSFECIGNVKVMRSALEAAHKGWGVSVVVGVAASGEEISTRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTGNLSFDQINKAFDLMHSGNSIRTVLKM train_WT_idx000008 train +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MANQVIRCKAAVAWEAGKPLSIEEIEVAPPQAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKPILHFMGTSTFSEYTVVADISVAKIDPSAPLDKVCLLGCGISTGYGAAVNTAKVEPGSTCAVFGLGGVGLAVIMGCKVAGASRIIGIDINKDKFAKAKEFGATECINPQDFSKSIQEVLIEMTDGGVDFSFECIGNVKVMRSALEAAHKGWGVSVVVGVAASGEEISTRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTGNLSFDQINKAFDLMHSGNSIRTVLKM train_WT_idx000009 train +nad+ CCCC=O MANQVIRCKAAVAWEAGKPLSIEEIEVAPPQAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKPILHFMGTSTFSEYTVVADISVAKIDPSAPLDKVCLLGCGISTGYGAAVNTAKVEPGSTCAVFGLGGVGLAVIMGCKVAGASRIIGIDINKDKFAKAKEFGATECINPQDFSKSIQEVLIEMTDGGVDFSFECIGNVKVMRSALEAAHKGWGVSVVVGVAASGEEISTRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTGNLSFDQINKAFDLMHSGNSIRTVLKM train_WT_idx000010 train +nad+ O=C(O)CCCCCCCCCCCO MSTAGKVIKCKAAVLWEPHKPFTIEDIEVAPPKAHEVRIKMVATGVCRSDDHAVSGSLFTPLPAVLGHEGAGIVESIGEGVTCVKPGDKVIPLFSPQCGKCRICKHPESNLCCQTKNLTQPKGALLDGTSRFSCRGKPIHHFISTSTFSQYTVVDDIAVAKIDAAAPLDKVCLIGCGFSTGYGSAVQVAKVTPGSTCAVFGLGGVGLSVVIGCKTAGAAKIIAVDINKDKFAKAKELGATDCINPQDYTKPIQEVLQEMTDGGVDFSFEVIGRLDTMTSALLSCHSACGVSVIVGVPPSAQSLSVNPMSLLLGRTWKGAIFGGFKSKDAVPKLVADFMAKKFPLEPLITHVLPFEKINEAFDLLRAGKSIRTVLTF train_WT_idx000012 train +nad+ OC1CCCCC1 MSTAGKVIKCKAAVLWEPHKPFTIEDIEVAPPKAHEVRIKMVATGVCRSDDHAVSGSLFTPLPAVLGHEGAGIVESIGEGVTCVKPGDKVIPLFSPQCGKCRICKHPESNLCCQTKNLTQPKGALLDGTSRFSCRGKPIHHFISTSTFSQYTVVDDIAVAKIDAAAPLDKVCLIGCGFSTGYGSAVQVAKVTPGSTCAVFGLGGVGLSVVIGCKTAGAAKIIAVDINKDKFAKAKELGATDCINPQDYTKPIQEVLQEMTDGGVDFSFEVIGRLDTMTSALLSCHSACGVSVIVGVPPSAQSLSVNPMSLLLGRTWKGAIFGGFKSKDAVPKLVADFMAKKFPLEPLITHVLPFEKINEAFDLLRAGKSIRTVLTF train_WT_idx000013 train +nad+ OCc1ccccc1 MSTAGKVIKCKAAVLWEPHKPFTIEDIEVAPPKAHEVRIKMVATGVCRSDDHAVSGSLFTPLPAVLGHEGAGIVESIGEGVTCVKPGDKVIPLFSPQCGKCRICKHPESNLCCQTKNLTQPKGALLDGTSRFSCRGKPIHHFISTSTFSQYTVVDDIAVAKIDAAAPLDKVCLIGCGFSTGYGSAVQVAKVTPGSTCAVFGLGGVGLSVVIGCKTAGAAKIIAVDINKDKFAKAKELGATDCINPQDYTKPIQEVLQEMTDGGVDFSFEVIGRLDTMTSALLSCHSACGVSVIVGVPPSAQSLSVNPMSLLLGRTWKGAIFGGFKSKDAVPKLVADFMAKKFPLEPLITHVLPFEKINEAFDLLRAGKSIRTVLTF train_WT_idx000014 train +nad+ CC=CCO MANQVIRCKAAVAWEAGKPLSIEEIEVAPPQAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKPILHFMGTSTFSEYTVVADISVAKIDPSAPLDKVCLLGCGISTGYGAAVNTAKVEPGSTCAVFGLGGVGLAVIMGCKVAGASRIIGIDINKDKFAKAKEFGATECINPQDFSKSIQEVLIEMTDGGVDFSFECIGNVKVMRSALEAAHKGWGVSVVVGVAASGEEISTRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTGNLSFDQINKAFDLMHSGNSIRTVLKM train_WT_idx000016 train +nad+ OC1CCCCC1 MANQVIRCKAAVAWEAGKPLSIEEIEVAPPQAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKPILHFMGTSTFSEYTVVADISVAKIDPSAPLDKVCLLGCGISTGYGAAVNTAKVEPGSTCAVFGLGGVGLAVIMGCKVAGASRIIGIDINKDKFAKAKEFGATECINPQDFSKSIQEVLIEMTDGGVDFSFECIGNVKVMRSALEAAHKGWGVSVVVGVAASGEEISTRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTGNLSFDQINKAFDLMHSGNSIRTVLKM train_WT_idx000017 train +nad+ O=C(O)CCCCCCCCCCCO MANQVIRCKAAVAWEAGKPLSIEEIEVAPPQAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKPILHFMGTSTFSEYTVVADISVAKIDPSAPLDKVCLLGCGISTGYGAAVNTAKVEPGSTCAVFGLGGVGLAVIMGCKVAGASRIIGIDINKDKFAKAKEFGATECINPQDFSKSIQEVLIEMTDGGVDFSFECIGNVKVMRSALEAAHKGWGVSVVVGVAASGEEISTRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTGNLSFDQINKAFDLMHSGNSIRTVLKM train_WT_idx000019 train +nad+ CCO STAGKVIKCKAAVLWEANKPFSLEEVEVAPPKAHEVRIKIVATGICRSDDHVVTGALAMPFPVILGHEAAGVVESVGEKVTLLKPGDAVIPLFVPQCGECRSCLSTKGNLCIKNDLSSSPTGLMADGTTRFTCKGKAIHHFIGTSTFTEYTVVHETAAAKIDSAAPLEKVCLIGCGFSTGYGAVLQTAKVEPGSTCAVFGLGGVGLSVVMGCKAAGASRIIAIDINKDKFAKAKELGATECVNPKDFKKPIHEVLTEMTGKGVDYSFEVIGRIETMTEALASCHYNYGVSVIVGVPPAAQKISFDPMLIFSGRTWKGSVFGGWKSKDAVPKLVADYMKKKFVLDPLITHTLPFTKINEGFDLLRTGKSIRTVLVL train_WT_idx000020 train +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 STAGKVIKCKAAVLWEANKPFSLEEVEVAPPKAHEVRIKIVATGICRSDDHVVTGALAMPFPVILGHEAAGVVESVGEKVTLLKPGDAVIPLFVPQCGECRSCLSTKGNLCIKNDLSSSPTGLMADGTTRFTCKGKAIHHFIGTSTFTEYTVVHETAAAKIDSAAPLEKVCLIGCGFSTGYGAVLQTAKVEPGSTCAVFGLGGVGLSVVMGCKAAGASRIIAIDINKDKFAKAKELGATECVNPKDFKKPIHEVLTEMTGKGVDYSFEVIGRIETMTEALASCHYNYGVSVIVGVPPAAQKISFDPMLIFSGRTWKGSVFGGWKSKDAVPKLVADYMKKKFVLDPLITHTLPFTKINEGFDLLRTGKSIRTVLVL train_WT_idx000022 train +nad+ Cc1cn[nH]c1 STAGKVIKCKAAVLWEANKPFSLEEVEVAPPKAHEVRIKIVATGICRSDDHVVTGALAMPFPVILGHEAAGVVESVGEKVTLLKPGDAVIPLFVPQCGECRSCLSTKGNLCIKNDLSSSPTGLMADGTTRFTCKGKAIHHFIGTSTFTEYTVVHETAAAKIDSAAPLEKVCLIGCGFSTGYGAVLQTAKVEPGSTCAVFGLGGVGLSVVMGCKAAGASRIIAIDINKDKFAKAKELGATECVNPKDFKKPIHEVLTEMTGKGVDYSFEVIGRIETMTEALASCHYNYGVSVIVGVPPAAQKISFDPMLIFSGRTWKGSVFGGWKSKDAVPKLVADYMKKKFVLDPLITHTLPFTKINEGFDLLRTGKSIRTVLVL train_WT_idx000023 train +nad+ OCc1ccccc1 STAGKVIKCKAAVLWEANKPFSLEEVEVAPPKAHEVRIKIVATGICRSDDHVVTGALAMPFPVILGHEAAGVVESVGEKVTLLKPGDAVIPLFVPQCGECRSCLSTKGNLCIKNDLSSSPTGLMADGTTRFTCKGKAIHHFIGTSTFTEYTVVHETAAAKIDSAAPLEKVCLIGCGFSTGYGAVLQTAKVEPGSTCAVFGLGGVGLSVVMGCKAAGASRIIAIDINKDKFAKAKELGATECVNPKDFKKPIHEVLTEMTGKGVDYSFEVIGRIETMTEALASCHYNYGVSVIVGVPPAAQKISFDPMLIFSGRTWKGSVFGGWKSKDAVPKLVADYMKKKFVLDPLITHTLPFTKINEGFDLLRTGKSIRTVLVL train_WT_idx000024 train +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 STAGKVIKCKAAVLWEANKPFSLEEVEVAPPKAHEVRIKIVATGICRSDDHVVTGALAMPFPVILGHEAAGVVESVGEKVTLLKPGDAVIPLFVPQCGECRSCLSTKGNLCIKNDLSSSPTGLMADGTTRFTCKGKAIHHFIGTSTFTEYTVVHETAAAKIDSAAPLEKVCLIGCGFSTGYGAVLQTAKVEPGSTCAVFGLGGVGLSVVMGCKAAGASRIIAIDINKDKFAKAKELGATECVNPKDFKKPIHEVLTEMTGKGVDYSFEVIGRIETMTEALASCHYNYGVSVIVGVPPAAQKISFDPMLIFSGRTWKGSVFGGWKSKDAVPKLVADYMKKKFVLDPLITHTLPFTKINEGFDLLRTGKSIRTVLVL train_WT_idx000025 train +nad+ CCO STAGKVIKCKAAVLWETNKPFSIEEIEVAPPKAHEVRIKMVATGICRTDDHAATGNFVTPLPIVLGHEGAGIVESVGEGVTSVKPGDKVIPLFSPQCGKCRVCKHPESNLCIKNDLAAPRGTLLDGTCRFTCKGKSIHNFLSTSTYSQYTVVDEMAVAKIDEASPLEKVCLIGCGFTTGYGSAVQFAKVTPGSSCAVFGLGGVGLSVIIGCKTAGAARIIGVDTNKDKFAKAKELGATECINPLDYNKPIAEVLQEMTDGGVDFSFEVVGQLDTMMSALDSCHAACGVSVIIGVPPNAQNLSVNPMLLLGGRTWKGAIFGGYKSKDAVPKLVADFMAKKFPLEPLITHVLPFEKINEGFDLLRSGKSIRTVLTF train_WT_idx000026 train +nad+ CCCCO STAGKVIKCKAAVLWETNKPFSIEEIEVAPPKAHEVRIKMVATGICRTDDHAATGNFVTPLPIVLGHEGAGIVESVGEGVTSVKPGDKVIPLFSPQCGKCRVCKHPESNLCIKNDLAAPRGTLLDGTCRFTCKGKSIHNFLSTSTYSQYTVVDEMAVAKIDEASPLEKVCLIGCGFTTGYGSAVQFAKVTPGSSCAVFGLGGVGLSVIIGCKTAGAARIIGVDTNKDKFAKAKELGATECINPLDYNKPIAEVLQEMTDGGVDFSFEVVGQLDTMMSALDSCHAACGVSVIIGVPPNAQNLSVNPMLLLGGRTWKGAIFGGYKSKDAVPKLVADFMAKKFPLEPLITHVLPFEKINEGFDLLRSGKSIRTVLTF train_WT_idx000027 train +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 STAGKVIKCKAAVLWETNKPFSIEEIEVAPPKAHEVRIKMVATGICRTDDHAATGNFVTPLPIVLGHEGAGIVESVGEGVTSVKPGDKVIPLFSPQCGKCRVCKHPESNLCIKNDLAAPRGTLLDGTCRFTCKGKSIHNFLSTSTYSQYTVVDEMAVAKIDEASPLEKVCLIGCGFTTGYGSAVQFAKVTPGSSCAVFGLGGVGLSVIIGCKTAGAARIIGVDTNKDKFAKAKELGATECINPLDYNKPIAEVLQEMTDGGVDFSFEVVGQLDTMMSALDSCHAACGVSVIIGVPPNAQNLSVNPMLLLGGRTWKGAIFGGYKSKDAVPKLVADFMAKKFPLEPLITHVLPFEKINEGFDLLRSGKSIRTVLTF train_WT_idx000028 train +nad+ CCCCCCO STAGKVIKCKAAVLWETNKPFSIEEIEVAPPKAHEVRIKMVATGICRTDDHAATGNFVTPLPIVLGHEGAGIVESVGEGVTSVKPGDKVIPLFSPQCGKCRVCKHPESNLCIKNDLAAPRGTLLDGTCRFTCKGKSIHNFLSTSTYSQYTVVDEMAVAKIDEASPLEKVCLIGCGFTTGYGSAVQFAKVTPGSSCAVFGLGGVGLSVIIGCKTAGAARIIGVDTNKDKFAKAKELGATECINPLDYNKPIAEVLQEMTDGGVDFSFEVVGQLDTMMSALDSCHAACGVSVIIGVPPNAQNLSVNPMLLLGGRTWKGAIFGGYKSKDAVPKLVADFMAKKFPLEPLITHVLPFEKINEGFDLLRSGKSIRTVLTF train_WT_idx000029 train +nad+ O=C(O)CCCCCCCCCCCO STAGKVIKCKAAVLWETNKPFSIEEIEVAPPKAHEVRIKMVATGICRTDDHAATGNFVTPLPIVLGHEGAGIVESVGEGVTSVKPGDKVIPLFSPQCGKCRVCKHPESNLCIKNDLAAPRGTLLDGTCRFTCKGKSIHNFLSTSTYSQYTVVDEMAVAKIDEASPLEKVCLIGCGFTTGYGSAVQFAKVTPGSSCAVFGLGGVGLSVIIGCKTAGAARIIGVDTNKDKFAKAKELGATECINPLDYNKPIAEVLQEMTDGGVDFSFEVVGQLDTMMSALDSCHAACGVSVIIGVPPNAQNLSVNPMLLLGGRTWKGAIFGGYKSKDAVPKLVADFMAKKFPLEPLITHVLPFEKINEGFDLLRSGKSIRTVLTF train_WT_idx000030 train +nad+ OC1CCCCC1 STAGKVIKCKAAVLWETNKPFSIEEIEVAPPKAHEVRIKMVATGICRTDDHAATGNFVTPLPIVLGHEGAGIVESVGEGVTSVKPGDKVIPLFSPQCGKCRVCKHPESNLCIKNDLAAPRGTLLDGTCRFTCKGKSIHNFLSTSTYSQYTVVDEMAVAKIDEASPLEKVCLIGCGFTTGYGSAVQFAKVTPGSSCAVFGLGGVGLSVIIGCKTAGAARIIGVDTNKDKFAKAKELGATECINPLDYNKPIAEVLQEMTDGGVDFSFEVVGQLDTMMSALDSCHAACGVSVIIGVPPNAQNLSVNPMLLLGGRTWKGAIFGGYKSKDAVPKLVADFMAKKFPLEPLITHVLPFEKINEGFDLLRSGKSIRTVLTF train_WT_idx000031 train +nad+ CC[C@@H](C)O STAGKVIKCKAAVLWETNKPFSIEEIEVAPPKAHEVRIKMVATGICRTDDHAATGNFVTPLPIVLGHEGAGIVESVGEGVTSVKPGDKVIPLFSPQCGKCRVCKHPESNLCIKNDLAAPRGTLLDGTCRFTCKGKSIHNFLSTSTYSQYTVVDEMAVAKIDEASPLEKVCLIGCGFTTGYGSAVQFAKVTPGSSCAVFGLGGVGLSVIIGCKTAGAARIIGVDTNKDKFAKAKELGATECINPLDYNKPIAEVLQEMTDGGVDFSFEVVGQLDTMMSALDSCHAACGVSVIIGVPPNAQNLSVNPMLLLGGRTWKGAIFGGYKSKDAVPKLVADFMAKKFPLEPLITHVLPFEKINEGFDLLRSGKSIRTVLTF train_WT_idx000032 train +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSTAGKVIKCKAAVLWELHKPFTIEDIEVAPPKAHEVRIKMVATGVCRSDDHVVSGTLVTPLPAVLGHEGAGIVESVGEGVTCVKPGDKVIPLFSPQCGECRICKHPESNFCSRSDLLMPRGTLREGTSRFSCKGKQIHNFISTSTFSQYTVVDDIAVAKIDGASPLDKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVIIGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYSKPIQEVLQEMTDGGVDFSFEVIGRLDTMTSALLSCHAACGVSVVVGVPPNAQNLSMNPMLLLLGRTWKGAIFGGFKSKDSVPKLVADFMAKKFPLDPLITHVLPFEKINEAFDLLRSGKSIRTVLTF train_WT_idx000033 train +nad+ CCCCCCO MGTQGKVIKCKAAIAWKTGSPLCIEEIEVSPPKACEVRIQVIATCVCPTDINATDPKKKALFPVVLGHECAGIVESVGPGVTNFKPGDKVIPFFAPQCKRCKLCLSPLTNLCGKLRNFKYPTIDQELMEDRTSRFTCKGRSIYHFMGVSSFSQYTVVSEANLARVDDEANLERVCLIGCGFSSGYGAAINTAKVTPSSTCAVFGLGCVGLSAIIGCKIAGASRIIAIDINGEKFPKAKALGATDCLNPRELDKPVQDVITELTAGGVDYSLDCAGTAQTLKAAVDCTVLGWGSCTVVGAKVDKMTIPTVDVILGRSINGTFFGGWKSVDSVPNLVSDYKNKKFDLDLLVTHALPFESINDAIDLMKEGKSIRTILTF train_WT_idx000034 train +nad+ CCO MSTAGKVIKCKAAVLWELHKPFTIEDIEVAPPKAHEVRIKMVATGVCRSDDHVVSGTLVTPLPAVLGHEGAGIVESVGEGVTCVKPGDKVIPLFSPQCGECRICKHPESNFCSRSDLLMPRGTLREGTSRFSCKGKQIHNFISTSTFSQYTVVDDIAVAKIDGASPLDKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVIIGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYSKPIQEVLQEMTDGGVDFSFEVIGRLDTMTSALLSCHAACGVSVVVGVPPNAQNLSMNPMLLLLGRTWKGAIFGGFKSKDSVPKLVADFMAKKFPLDPLITHVLPFEKINEAFDLLRSGKSIRTVLTF train_WT_idx000035 train +nadh CCCCCCO MSTAGKVIKCKAAVLWELHKPFTIEDIEVAPPKAHEVRIKMVATGVCRSDDHVVSGTLVTPLPAVLGHEGAGIVESVGEGVTCVKPGDKVIPLFSPQCGECRICKHPESNFCSRSDLLMPRGTLREGTSRFSCKGKQIHNFISTSTFSQYTVVDDIAVAKIDGASPLDKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVIIGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYSKPIQEVLQEMTDGGVDFSFEVIGRLDTMTSALLSCHAACGVSVVVGVPPNAQNLSMNPMLLLLGRTWKGAIFGGFKSKDSVPKLVADFMAKKFPLDPLITHVLPFEKINEAFDLLRSGKSIRTVLTF train_WT_idx000036 train +acetaldehyde N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSTAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICHTDDHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQNLSINPMLLLTGRTWKGAVYGGFKSKEGIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTVLTF train_WT_idx000037 train +nadph CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1 MSTAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICHTDDHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQNLSINPMLLLTGRTWKGAVYGGFKSKEGIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTVLTF train_WT_idx000038 train +ethanol CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1 MSTAGKVIKCKAAVLWELHKPFTIEDIEVAPPKAHEVRIKMVATGVCRSDDHVVSGTLVTPLPAVLGHEGAGIVESVGEGVTCVKPGDKVIPLFSPQCGECRICKHPESNFCSRSDLLMPRGTLREGTSRFSCKGKQIHNFISTSTFSQYTVVDDIAVAKIDGASPLDKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVIIGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYSKPIQEVLQEMTDGGVDFSFEVIGRLDTMTSALLSCHAACGVSVVVGVPPNAQNLSMNPMLLLLGRTWKGAIFGGFKSKDSVPKLVADFMAKKFPLDPLITHVLPFEKINEAFDLLRSGKSIRTVLTF train_WT_idx000039 train +1-octanol CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1 MGTQGKVIKCKAAIAWKTGSPLCIEEIEVSPPKACEVRIQVIATCVCPTDINATDPKKKALFPVVLGHECAGIVESVGPGVTNFKPGDKVIPFFAPQCKRCKLCLSPLTNLCGKLRNFKYPTIDQELMEDRTSRFTCKGRSIYHFMGVSSFSQYTVVSEANLARVDDEANLERVCLIGCGFSSGYGAAINTAKVTPSSTCAVFGLGCVGLSAIIGCKIAGASRIIAIDINGEKFPKAKALGATDCLNPRELDKPVQDVITELTAGGVDYSLDCAGTAQTLKAAVDCTVLGWGSCTVVGAKVDKMTIPTVDVILGRSINGTFFGGWKSVDSVPNLVSDYKNKKFDLDLLVTHALPFESINDAIDLMKEGKSIRTILTF train_WT_idx000040 train +1-octanol CC1=C(/C=C/C(C)=C\C=C\C(C)=C\CO)C(C)(C)CCC1 MSTAGKVIKCKAAVLWELHKPFTIEDIEVAPPKAHEVRIKMVATGVCRSDDHVVSGTLVTPLPAVLGHEGAGIVESVGEGVTCVKPGDKVIPLFSPQCGECRICKHPESNFCSRSDLLMPRGTLREGTSRFSCKGKQIHNFISTSTFSQYTVVDDIAVAKIDGASPLDKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVIIGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYSKPIQEVLQEMTDGGVDFSFEVIGRLDTMTSALLSCHAACGVSVVVGVPPNAQNLSMNPMLLLLGRTWKGAIFGGFKSKDSVPKLVADFMAKKFPLDPLITHVLPFEKINEAFDLLRSGKSIRTVLTF train_WT_idx000042 train +1-octanol CC1=C(/C=C/C(C)=C/C=C\C(C)=C\CO)C(C)(C)CCC1 MSTAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICHTDDHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQNLSINPMLLLTGRTWKGAVYGGFKSKEGIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTVLTF train_WT_idx000044 train +1-octanol CC1=C(/C=C/C(C)=C/C=C\C(C)=C\CO)C(C)(C)CCC1 MGTKGKVIKCKAAIAWEAGKPLCIEEVEVAPPKAHEVRIQIIATSLCHTDATVIDSKFEGLAFPVIVGHEAAGIVESIGPGVTNVKPGDKVIPLYAPLCRKCKFCLSPLTNLCGKISNLKSPASDQQLMEDKTSRFTCKGKPVYHFFGTSTFSQYTVVSDINLAKIDDDANLERVCLLGCGFSTGYGAAINNAKVTPGSTCAVFGLGGVGLSAVMGCKAAGASRIIGIDINSEKFVKAKALGATDCLNPRDLHKPIQEVIIELTKGGVDFALDCAGGSETMKAALDCTTAGWGSCTFIGVAAGSKGLTIFPEELIIGRTINGTFFGGWKSVDSIPKLVTDYKNKKFNLDALVTHTLPFDKISEAFDLMNQGKSVRTILIF train_WT_idx000045 train +nadh CC1=C(/C=C/C(C)=C/C=C\C(C)=C\CO)C(C)(C)CCC1 MGTQGKVIKCKAAIAWKTGSPLCIEEIEVSPPKACEVRIQVIATCVCPTDINATDPKKKALFPVVLGHECAGIVESVGPGVTNFKPGDKVIPFFAPQCKRCKLCLSPLTNLCGKLRNFKYPTIDQELMEDRTSRFTCKGRSIYHFMGVSSFSQYTVVSEANLARVDDEANLERVCLIGCGFSSGYGAAINTAKVTPSSTCAVFGLGCVGLSAIIGCKIAGASRIIAIDINGEKFPKAKALGATDCLNPRELDKPVQDVITELTAGGVDYSLDCAGTAQTLKAAVDCTVLGWGSCTVVGAKVDKMTIPTVDVILGRSINGTFFGGWKSVDSVPNLVSDYKNKKFDLDLLVTHALPFESINDAIDLMKEGKSIRTILTF train_WT_idx000047 train +nadh CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1 MSTAGKVIKCKAAVLWELHKPFTIEDIEVAPPKAHEVRIKMVATGVCRSDDHVVSGTLVTPLPAVLGHEGAGIVESVGEGVTCVKPGDKVIPLFSPQCGECRICKHPESNFCSRSDLLMPRGTLREGTSRFSCKGKQIHNFISTSTFSQYTVVDDIAVAKIDGASPLDKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVIIGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYSKPIQEVLQEMTDGGVDFSFEVIGRLDTMTSALLSCHAACGVSVVVGVPPNAQNLSMNPMLLLLGRTWKGAIFGGFKSKDSVPKLVADFMAKKFPLDPLITHVLPFEKINEAFDLLRSGKSIRTVLTF train_WT_idx000049 train +nadh CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1 MGTQGKVIKCKAAIAWKTGSPLCIEEIEVSPPKACEVRIQVIATCVCPTDINATDPKKKALFPVVLGHECAGIVESVGPGVTNFKPGDKVIPFFAPQCKRCKLCLSPLTNLCGKLRNFKYPTIDQELMEDRTSRFTCKGRSIYHFMGVSSFSQYTVVSEANLARVDDEANLERVCLIGCGFSSGYGAAINTAKVTPSSTCAVFGLGCVGLSAIIGCKIAGASRIIAIDINGEKFPKAKALGATDCLNPRELDKPVQDVITELTAGGVDYSLDCAGTAQTLKAAVDCTVLGWGSCTVVGAKVDKMTIPTVDVILGRSINGTFFGGWKSVDSVPNLVSDYKNKKFDLDLLVTHALPFESINDAIDLMKEGKSIRTILTF train_WT_idx000050 train +butanal CC1=C(/C=C\C(C)=C\C=C\C(C)=C\C=O)C(C)(C)CCC1 MGTKGKVIKCKAAIAWEAGKPLCIEEVEVAPPKAHEVRIQIIATSLCHTDATVIDSKFEGLAFPVIVGHEAAGIVESIGPGVTNVKPGDKVIPLYAPLCRKCKFCLSPLTNLCGKISNLKSPASDQQLMEDKTSRFTCKGKPVYHFFGTSTFSQYTVVSDINLAKIDDDANLERVCLLGCGFSTGYGAAINNAKVTPGSTCAVFGLGGVGLSAVMGCKAAGASRIIGIDINSEKFVKAKALGATDCLNPRDLHKPIQEVIIELTKGGVDFALDCAGGSETMKAALDCTTAGWGSCTFIGVAAGSKGLTIFPEELIIGRTINGTFFGGWKSVDSIPKLVTDYKNKKFNLDALVTHTLPFDKISEAFDLMNQGKSVRTILIF train_WT_idx000051 train +nad+ CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C=O)C(C)(C)CCC1 MSTAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICHTDDHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQNLSINPMLLLTGRTWKGAVYGGFKSKEGIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTVLTF train_WT_idx000052 train +12-hydroxydodecanoic acid N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSTAGKVIKCKAAVLWELHKPFTIEDIEVAPPKAHEVRIKMVATGVCRSDDHVVSGTLVTPLPAVLGHEGAGIVESVGEGVTCVKPGDKVIPLFSPQCGECRICKHPESNFCSRSDLLMPRGTLREGTSRFSCKGKQIHNFISTSTFSQYTVVDDIAVAKIDGASPLDKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVIIGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYSKPIQEVLQEMTDGGVDFSFEVIGRLDTMTSALLSCHAACGVSVVVGVPPNAQNLSMNPMLLLLGRTWKGAIFGGFKSKDSVPKLVADFMAKKFPLDPLITHVLPFEKINEAFDLLRSGKSIRTVLTF train_WT_idx000053 train +cyclohexanol CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C=O)C(C)(C)CCC1 MGTQGKVIKCKAAIAWKTGSPLCIEEIEVSPPKACEVRIQVIATCVCPTDINATDPKKKALFPVVLGHECAGIVESVGPGVTNFKPGDKVIPFFAPQCKRCKLCLSPLTNLCGKLRNFKYPTIDQELMEDRTSRFTCKGRSIYHFMGVSSFSQYTVVSEANLARVDDEANLERVCLIGCGFSSGYGAAINTAKVTPSSTCAVFGLGCVGLSAIIGCKIAGASRIIAIDINGEKFPKAKALGATDCLNPRELDKPVQDVITELTAGGVDYSLDCAGTAQTLKAAVDCTVLGWGSCTVVGAKVDKMTIPTVDVILGRSINGTFFGGWKSVDSVPNLVSDYKNKKFDLDLLVTHALPFESINDAIDLMKEGKSIRTILTF train_WT_idx000054 train +1-pentanol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSTAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICHTDDHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQNLSINPMLLLTGRTWKGAVYGGFKSKEGIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTVLTF train_WT_idx000056 train +2-buten-1-ol CC1=C(/C=C/C(C)=C/C=C\C(C)=C\C=O)C(C)(C)CCC1 MSTAGKVIKCKAAVLWELHKPFTIEDIEVAPPKAHEVRIKMVATGVCRSDDHVVSGTLVTPLPAVLGHEGAGIVESVGEGVTCVKPGDKVIPLFSPQCGECRICKHPESNFCSRSDLLMPRGTLREGTSRFSCKGKQIHNFISTSTFSQYTVVDDIAVAKIDGASPLDKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVIIGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYSKPIQEVLQEMTDGGVDFSFEVIGRLDTMTSALLSCHAACGVSVVVGVPPNAQNLSMNPMLLLLGRTWKGAIFGGFKSKDSVPKLVADFMAKKFPLDPLITHVLPFEKINEAFDLLRSGKSIRTVLTF train_WT_idx000057 train +2-buten-1-ol CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C=O)C(C)(C)CCC1 MGTKGKVIKCKAAIAWEAGKPLCIEEVEVAPPKAHEVRIQIIATSLCHTDATVIDSKFEGLAFPVIVGHEAAGIVESIGPGVTNVKPGDKVIPLYAPLCRKCKFCLSPLTNLCGKISNLKSPASDQQLMEDKTSRFTCKGKPVYHFFGTSTFSQYTVVSDINLAKIDDDANLERVCLLGCGFSTGYGAAINNAKVTPGSTCAVFGLGGVGLSAVMGCKAAGASRIIGIDINSEKFVKAKALGATDCLNPRDLHKPIQEVIIELTKGGVDFALDCAGGSETMKAALDCTTAGWGSCTFIGVAAGSKGLTIFPEELIIGRTINGTFFGGWKSVDSIPKLVTDYKNKKFNLDALVTHTLPFDKISEAFDLMNQGKSVRTILIF train_WT_idx000058 train +2-buten-1-ol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPWQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNNSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP train_WT_idx000060 train +cyclohexanol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPWQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNNSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP train_WT_idx000061 train +1-butanol CCCCCCCCO MSTAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICHTDDHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQNLSINPMLLLTGRTWKGAVYGGFKSKEGIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTVLTF train_WT_idx000063 train +12-hydroxydodecanoic acid CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1 MGTKGKVIKCKAAIAWEAGKPLCIEEVEVAPPKAHEVRIQIIATSLCHTDATVIDSKFEGLAFPVIVGHEAAGIVESIGPGVTNVKPGDKVIPLYAPLCRKCKFCLSPLTNLCGKISNLKSPASDQQLMEDKTSRFTCKGKPVYHFFGTSTFSQYTVVSDINLAKIDDDANLERVCLLGCGFSTGYGAAINNAKVTPGSTCAVFGLGGVGLSAVMGCKAAGASRIIGIDINSEKFVKAKALGATDCLNPRDLHKPIQEVIIELTKGGVDFALDCAGGSETMKAALDCTTAGWGSCTFIGVAAGSKGLTIFPEELIIGRTINGTFFGGWKSVDSIPKLVTDYKNKKFNLDALVTHTLPFDKISEAFDLMNQGKSVRTILIF train_WT_idx000064 train +ethanol CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1O MGTKGKVIKCKAAIAWEAGKPLCIEEVEVAPPKAHEVRIQIIATSLCHTDATVIDSKFEGLAFPVIVGHEAAGIVESIGPGVTNVKPGDKVIPLYAPLCRKCKFCLSPLTNLCGKISNLKSPASDQQLMEDKTSRFTCKGKPVYHFFGTSTFSQYTVVSDINLAKIDDDANLERVCLLGCGFSTGYGAAINNAKVTPGSTCAVFGLGGVGLSAVMGCKAAGASRIIGIDINSEKFVKAKALGATDCLNPRDLHKPIQEVIIELTKGGVDFALDCAGGSETMKAALDCTTAGWGSCTFIGVAAGSKGLTIFPEELIIGRTINGTFFGGWKSVDSIPKLVTDYKNKKFNLDALVTHTLPFDKISEAFDLMNQGKSVRTILIF train_WT_idx000065 train +cyclohexanol CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1=O MGTKGKVIKCKAAIAWEAGKPLCIEEVEVAPPKAHEVRIQIIATSLCHTDATVIDSKFEGLAFPVIVGHEAAGIVESIGPGVTNVKPGDKVIPLYAPLCRKCKFCLSPLTNLCGKISNLKSPASDQQLMEDKTSRFTCKGKPVYHFFGTSTFSQYTVVSDINLAKIDDDANLERVCLLGCGFSTGYGAAINNAKVTPGSTCAVFGLGGVGLSAVMGCKAAGASRIIGIDINSEKFVKAKALGATDCLNPRDLHKPIQEVIIELTKGGVDFALDCAGGSETMKAALDCTTAGWGSCTFIGVAAGSKGLTIFPEELIIGRTINGTFFGGWKSVDSIPKLVTDYKNKKFNLDALVTHTLPFDKISEAFDLMNQGKSVRTILIF train_WT_idx000067 train +cyclohexanol CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CC=C1 MSTAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICHTDDHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQNLSINPMLLLTGRTWKGAVYGGFKSKEGIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTVLTF train_WT_idx000068 train +cyclohexanol CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CC=C1 MGTKGKVIKCKAAIAWEAGKPLCIEEVEVAPPKAHEVRIQIIATSLCHTDATVIDSKFEGLAFPVIVGHEAAGIVESIGPGVTNVKPGDKVIPLYAPLCRKCKFCLSPLTNLCGKISNLKSPASDQQLMEDKTSRFTCKGKPVYHFFGTSTFSQYTVVSDINLAKIDDDANLERVCLLGCGFSTGYGAAINNAKVTPGSTCAVFGLGGVGLSAVMGCKAAGASRIIGIDINSEKFVKAKALGATDCLNPRDLHKPIQEVIIELTKGGVDFALDCAGGSETMKAALDCTTAGWGSCTFIGVAAGSKGLTIFPEELIIGRTINGTFFGGWKSVDSIPKLVTDYKNKKFNLDALVTHTLPFDKISEAFDLMNQGKSVRTILIF train_WT_idx000069 train +fomepizole OCc1ccccc1 MGTKGKVIKCKAAIAWEAGKPLCIEEVEVAPPKAHEVRIQIIATSLCHTDATVIDSKFEGLAFPVIVGHEAAGIVESIGPGVTNVKPGDKVIPLYAPLCRKCKFCLSPLTNLCGKISNLKSPASDQQLMEDKTSRFTCKGKPVYHFFGTSTFSQYTVVSDINLAKIDDDANLERVCLLGCGFSTGYGAAINNAKVTPGSTCAVFGLGGVGLSAVMGCKAAGASRIIGIDINSEKFVKAKALGATDCLNPRDLHKPIQEVIIELTKGGVDFALDCAGGSETMKAALDCTTAGWGSCTFIGVAAGSKGLTIFPEELIIGRTINGTFFGGWKSVDSIPKLVTDYKNKKFNLDALVTHTLPFDKISEAFDLMNQGKSVRTILIF train_WT_idx000072 train +benzyl alcohol OCCc1c[nH]c2ccccc12 MGTKGKVIKCKAAIAWEAGKPLCIEEVEVAPPKAHEVRIQIIATSLCHTDATVIDSKFEGLAFPVIVGHEAAGIVESIGPGVTNVKPGDKVIPLYAPLCRKCKFCLSPLTNLCGKISNLKSPASDQQLMEDKTSRFTCKGKPVYHFFGTSTFSQYTVVSDINLAKIDDDANLERVCLLGCGFSTGYGAAINNAKVTPGSTCAVFGLGGVGLSAVMGCKAAGASRIIGIDINSEKFVKAKALGATDCLNPRDLHKPIQEVIIELTKGGVDFALDCAGGSETMKAALDCTTAGWGSCTFIGVAAGSKGLTIFPEELIIGRTINGTFFGGWKSVDSIPKLVTDYKNKKFNLDALVTHTLPFDKISEAFDLMNQGKSVRTILIF train_WT_idx000073 train +nadh O=C(O)CCCCCCCCCCCCCCCO MGTKGKVIKCKAAIAWEAGKPLCIEEVEVAPPKAHEVRIQIIATSLCHTDATVIDSKFEGLAFPVIVGHEAAGIVESIGPGVTNVKPGDKVIPLYAPLCRKCKFCLSPLTNLCGKISNLKSPASDQQLMEDKTSRFTCKGKPVYHFFGTSTFSQYTVVSDINLAKIDDDANLERVCLLGCGFSTGYGAAINNAKVTPGSTCAVFGLGGVGLSAVMGCKAAGASRIIGIDINSEKFVKAKALGATDCLNPRDLHKPIQEVIIELTKGGVDFALDCAGGSETMKAALDCTTAGWGSCTFIGVAAGSKGLTIFPEELIIGRTINGTFFGGWKSVDSIPKLVTDYKNKKFNLDALVTHTLPFDKISEAFDLMNQGKSVRTILIF train_WT_idx000074 train +ethanol CC(C)O MGTKGKVIKCKAAIAWEAGKPLCIEEVEVAPPKAHEVRIQIIATSLCHTDATVIDSKFEGLAFPVIVGHEAAGIVESIGPGVTNVKPGDKVIPLYAPLCRKCKFCLSPLTNLCGKISNLKSPASDQQLMEDKTSRFTCKGKPVYHFFGTSTFSQYTVVSDINLAKIDDDANLERVCLLGCGFSTGYGAAINNAKVTPGSTCAVFGLGGVGLSAVMGCKAAGASRIIGIDINSEKFVKAKALGATDCLNPRDLHKPIQEVIIELTKGGVDFALDCAGGSETMKAALDCTTAGWGSCTFIGVAAGSKGLTIFPEELIIGRTINGTFFGGWKSVDSIPKLVTDYKNKKFNLDALVTHTLPFDKISEAFDLMNQGKSVRTILIF train_WT_idx000075 train +ethanol CCO MSTAGKVIKCKAAVLWEEKKPFSIEEVEVAPPKAHEVRIKMVATGICRSDDHVVSGTLVTPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFTPQCGKCRVCKHPEGNFCLKNDLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVTALSCCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGAIFGGFKSKDSVPKLVADFMAKKFALDPLITHVLPFEKINEGFDLLRSGESIRTILTF train_WT_idx000076 train +ethanol CCCCCCO MSTAGKVIKCKAAVLWEEKKPFSIEEVEVAPPKAHEVRIKMVATGICRSDDHVVSGTLVTPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFTPQCGKCRVCKHPEGNFCLKNDLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVTALSCCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGAIFGGFKSKDSVPKLVADFMAKKFALDPLITHVLPFEKINEGFDLLRSGESIRTILTF train_WT_idx000081 train +ethanol OC1CCCCC1 MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAAGICRSDEHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRICKNPESNYCLKNDLGNPRGTLQDGTRRFTCSGKPIHHFVGVSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSINPMLLLTGRTWKGAIFGGFKSKESVPKLVADFMAKKFSLDALITNILPFEKINEGFDLLRSGKSIRTVLTF train_WT_idx000082 train +ethanol OC1CCCCC1 MSTAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICHTDDHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQNLSINPMLLLTGRTWKGAVYGGFKSKEGIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTVLTF train_WT_idx000083 train +1-butanol CO MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAAGICRSDEHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRICKNPESNYCLKNDLGNPRGTLQDGTRRFTCSGKPIHHFVGVSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSINPMLLLTGRTWKGAIFGGFKSKESVPKLVADFMAKKFSLDALITNILPFEKINEGFDLLRSGKSIRTVLTF train_WT_idx000084 train +nad+ O=C(O)CCCCCCCCCCCCCCCO MSTAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICHTDDHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQNLSINPMLLLTGRTWKGAVYGGFKSKEGIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTVLTF train_WT_idx000087 train +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAVGICGTDDHVVSGTMVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLAIPQCGKCRICKNPESNYCLKNDVSNPQGTLQDGTSRFTCRRKPIHHFLGISTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAIMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSMNPMLLLTGRTWKGAILGGFKSKECVPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTILMF train_WT_idx000089 train +nad+ OC1CCCCC1 MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAVGICGTDDHVVSGTMVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLAIPQCGKCRICKNPESNYCLKNDVSNPQGTLQDGTSRFTCRRKPIHHFLGISTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAIMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSMNPMLLLTGRTWKGAILGGFKSKECVPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTILMF train_WT_idx000090 train +nad+ O=C(O)CCCCCCCCCCCCCCCO MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAVGICGTDDHVVSGTMVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLAIPQCGKCRICKNPESNYCLKNDVSNPQGTLQDGTSRFTCRRKPIHHFLGISTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAIMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSMNPMLLLTGRTWKGAILGGFKSKECVPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTILMF train_WT_idx000091 train +1-hexanol OCc1ccccc1 MSTAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICHTDDHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQNLSINPMLLLTGRTWKGAVYGGFKSKEGIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTVLTF train_WT_idx000092 train +12-hydroxydodecanoic acid OCc1ccccc1 MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAAGICRSDEHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRICKNPESNYCLKNDLGNPRGTLQDGTRRFTCSGKPIHHFVGVSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSINPMLLLTGRTWKGAIFGGFKSKESVPKLVADFMAKKFSLDALITNILPFEKINEGFDLLRSGKSIRTVLTF train_WT_idx000093 train +cyclohexanol OCCO MSTAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICHTDDHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQNLSINPMLLLTGRTWKGAVYGGFKSKEGIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTVLTF train_WT_idx000095 train +cyclohexanol OCCO MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAVGICGTDDHVVSGTMVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLAIPQCGKCRICKNPESNYCLKNDVSNPQGTLQDGTSRFTCRRKPIHHFLGISTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAIMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSMNPMLLLTGRTWKGAILGGFKSKECVPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTILMF train_WT_idx000096 train +(r)-2-butanol CO MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAVGICGTDDHVVSGTMVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLAIPQCGKCRICKNPESNYCLKNDVSNPQGTLQDGTSRFTCRRKPIHHFLGISTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAIMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSMNPMLLLTGRTWKGAILGGFKSKECVPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTILMF train_WT_idx000097 train +(r)-2-butanol CCO MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAAGICRSDEHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRICKNPESNYCLKNDLGNPRGTLQDGTRRFTCSGKPIHHFVGVSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSINPMLLLTGRTWKGAIFGGFKSKESVPKLVADFMAKKFSLDALITNILPFEKINEGFDLLRSGKSIRTVLTF train_WT_idx000098 train +(r)-2-butanol CCO MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAVGICGTDDHVVSGTMVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLAIPQCGKCRICKNPESNYCLKNDVSNPQGTLQDGTSRFTCRRKPIHHFLGISTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAIMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSMNPMLLLTGRTWKGAILGGFKSKECVPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTILMF train_WT_idx000099 train +(r)-2-butanol CCCCCCCCO MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAAGICRSDEHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRICKNPESNYCLKNDLGNPRGTLQDGTRRFTCSGKPIHHFVGVSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSINPMLLLTGRTWKGAIFGGFKSKESVPKLVADFMAKKFSLDALITNILPFEKINEGFDLLRSGKSIRTVLTF train_WT_idx000100 train +nad+ C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 MSTAGKVIKCKAAVLWEQKKPFSIEEVEVAPPKAHEVRIKMVAAGICRSDDHVVSGTLVAPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFIPQCGKCSVCKHPEGNLCLKNLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLVGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVAALSCCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGAIFGGFKSKDSVPKLVADFMAKKFALDPLITHVLPFEKINEGFDLLRSGKSIRTILTF train_WT_idx000101 train +1-hexanol C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAAGICRSDEHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRICKNPESNYCLKNDLGNPRGTLQDGTRRFTCSGKPIHHFVGVSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSINPMLLLTGRTWKGAIFGGFKSKESVPKLVADFMAKKFSLDALITNILPFEKINEGFDLLRSGKSIRTVLTF train_WT_idx000102 train +ethanol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAAGICRSDEHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRICKNPESNYCLKNDLGNPRGTLQDGTRRFTCSGKPIHHFVGVSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSINPMLLLTGRTWKGAIFGGFKSKESVPKLVADFMAKKFSLDALITNILPFEKINEGFDLLRSGKSIRTVLTF train_WT_idx000103 train +1-hexanol CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAAGICRSDEHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRICKNPESNYCLKNDLGNPRGTLQDGTRRFTCSGKPIHHFVGVSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSINPMLLLTGRTWKGAIFGGFKSKESVPKLVADFMAKKFSLDALITNILPFEKINEGFDLLRSGKSIRTVLTF train_WT_idx000104 train +nad+ CC(=O)Oc1ccc([N+](=O)[O-])cc1 MSKISEAVKRARAAFSSGRTRPLQFRIQQLEALQRLIQEQEQELVGALAADLHKNEWNAYYEEVVYVLEEIEYMIQKLPEWAADEPVEKTPQTQQDELYIHSEPLGVVLVIGTWNYPFNLTIQPMVGAIAAGNSVVLKPSELSENMASLLATIIPQYLDKDLYPVINGGVPETTELLKERFDHILYTGSTGVGKIIMTAAAKHLTPVTLELGGKSPCYVDKNCDLDVACRRIAWGKFMNSGQTCVAPDYILCDPSIQNQIVEKLKKSLKEFYGEDAKKSRDYGRIISARHFQRVMGLIEGQKVAYGGTGDAATRYIAPTILTDVDPQSPVMQEEIFGPVLPIVCVRSLEEAIQFINQREKPLALYMFSSNDKVIKKMIAETSSGGVAANDVIVHITLHSLPFGGVGNSGMGSYHGKKSFETFSHRRSCLVRPLMNDEGLKVRYPPSPAKMTQH train_WT_idx000105 train +nad+ O=C(O)CCCCCCCCCCCO MANEVIKCKAAVAWEAGKPLSIEEIEVAPPKAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKTILHYMGTSTFSEYTVVADISVAKIDPLAPLDKVCLLGCGISTGYGAAVNTAKLEPGSVCAVFGLGGVGLAVIMGCKVAGASRIIGVDINKDKFARAKEFGATECINPQDFSKPIQEVLIEMTDGGVDYSFECIGNVKVMRAALEACHKGWGVSVVVGVAASGEEIATRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTHNLSFDEINKAFELMHSGKSIRTVVKI train_WT_idx000106 train +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MANEVIKCKAAVAWEAGKPLSIEEIEVAPPKAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKTILHYMGTSTFSEYTVVADISVAKIDPLAPLDKVCLLGCGISTGYGAAVNTAKLEPGSVCAVFGLGGVGLAVIMGCKVAGASRIIGVDINKDKFARAKEFGATECINPQDFSKPIQEVLIEMTDGGVDYSFECIGNVKVMRAALEACHKGWGVSVVVGVAASGEEIATRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTHNLSFDEINKAFELMHSGKSIRTVVKI train_WT_idx000107 train +nad+ CCCCCCCC=O MANEVIKCKAAVAWEAGKPLSIEEIEVAPPKAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKTILHYMGTSTFSEYTVVADISVAKIDPLAPLDKVCLLGCGISTGYGAAVNTAKLEPGSVCAVFGLGGVGLAVIMGCKVAGASRIIGVDINKDKFARAKEFGATECINPQDFSKPIQEVLIEMTDGGVDYSFECIGNVKVMRAALEACHKGWGVSVVVGVAASGEEIATRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTHNLSFDEINKAFELMHSGKSIRTVVKI train_WT_idx000108 train +nad+ O=C(O)CCCCCCCCCCCO MAETAGKPITCRAAVAWEAKKPLVIETIEVAPPRAHEVRIKVLATGVCHTDAYTLDGFDSEGKFPVVLGHEGGGVVESVGEGVSGFKPGDHVIPLYVPQCKECKFCKSPKTNLCQKIRVTQGQGVMPDGSTRFTCKGQTVFHFMGTSTFSEYTVVADISLCKVTESAPLDKVCLLGCGISTGYGAALNTAKVESGSTVAVWGLGAVGLAVIMGAKVAGASRIIGVDINPDKAEIAKKFGMTEFVNPKDHDKPIQQVLVELTDGGLDFTFECIGNVHTMRAALESCHKGWGTSVIIGVAAAGQEISTRPFQLVTGRVWKGTAFGGWKSVDSVPKLVEEYQSGKIQVDEFISHNFPLDKINDSFHLMHAGESIRSVVHF train_WT_idx000110 train +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MDLTNKNVIFVAALGGIGLDTSRELVKRNLKNFVILDRVENPTALAELKAINPKVNITFHTYDVTVPVAESKKLLKKIFDQLKTVDILINGAGILDDHQIERTIAINFTGLVNTTTAILDFWDKRKGGPGGIIANICSVTGFNAIHQVPVYSASKAAVVSFTNSLAKLAPITGVTAYSINPGITRTPLVHTFNSWLDVEPRVAELLLSHPTQTSEQCGQNFVKAIEANKNGAIWKLDLGTLEAIEWTKHWDSHI train_WT_idx000111 train +nad+ CCCCCO MDLTNKNVIFVAALGGIGLDTSRELVKRNLKNFVILDRVENPTALAELKAINPKVNITFHTYDVTVPVAESKKLLKKIFDQLKTVDILINGAGILDDHQIERTIAINFTGLVNTTTAILDFWDKRKGGPGGIIANICSVTGFNAIHQVPVYSASKAAVVSFTNSLAKLAPITGVTAYSINPGITRTPLVHTFNSWLDVEPRVAELLLSHPTQTSEQCGQNFVKAIEANKNGAIWKLDLGTLEAIEWTKHWDSHI train_WT_idx000112 train +nad+ CCCCCCO MDLTNKNVIFVAALGGIGLDTSRELVKRNLKNFVILDRVENPTALAELKAINPKVNITFHTYDVTVPVAESKKLLKKIFDQLKTVDILINGAGILDDHQIERTIAINFTGLVNTTTAILDFWDKRKGGPGGIIANICSVTGFNAIHQVPVYSASKAAVVSFTNSLAKLAPITGVTAYSINPGITRTPLVHTFNSWLDVEPRVAELLLSHPTQTSEQCGQNFVKAIEANKNGAIWKLDLGTLEAIEWTKHWDSHI train_WT_idx000113 train +nad+ OC1CCCCC1 MDLTNKNVIFVAALGGIGLDTSRELVKRNLKNFVILDRVENPTALAELKAINPKVNITFHTYDVTVPVAESKKLLKKIFDQLKTVDILINGAGILDDHQIERTIAINFTGLVNTTTAILDFWDKRKGGPGGIIANICSVTGFNAIHQVPVYSASKAAVVSFTNSLAKLAPITGVTAYSINPGITRTPLVHTFNSWLDVEPRVAELLLSHPTQTSEQCGQNFVKAIEANKNGAIWKLDLGTLEAIEWTKHWDSHI train_WT_idx000114 train +nad+ CC1CCC(O)CC1 MDLTNKNVIFVAALGGIGLDTSRELVKRNLKNFVILDRVENPTALAELKAINPKVNITFHTYDVTVPVAESKKLLKKIFDQLKTVDILINGAGILDDHQIERTIAINFTGLVNTTTAILDFWDKRKGGPGGIIANICSVTGFNAIHQVPVYSASKAAVVSFTNSLAKLAPITGVTAYSINPGITRTPLVHTFNSWLDVEPRVAELLLSHPTQTSEQCGQNFVKAIEANKNGAIWKLDLGTLEAIEWTKHWDSHI train_WT_idx000116 train +nad+ CC[C@@H](C)O MDLTNKNVIFVAALGGIGLDTSRELVKRNLKNFVILDRVENPTALAELKAINPKVNITFHTYDVTVPVAESKKLLKKIFDQLKTVDILINGAGILDDHQIERTIAINFTGLVNTTTAILDFWDKRKGGPGGIIANICSVTGFNAIHQVPVYSASKAAVVSFTNSLAKLAPITGVTAYSINPGITRTPLVHTFNSWLDVEPRVAELLLSHPTQTSEQCGQNFVKAIEANKNGAIWKLDLGTLEAIEWTKHWDSHI train_WT_idx000117 train +nad+ CCCC(C)O MDLTNKNVIFVAALGGIGLDTSRELVKRNLKNFVILDRVENPTALAELKAINPKVNITFHTYDVTVPVAESKKLLKKIFDQLKTVDILINGAGILDDHQIERTIAINFTGLVNTTTAILDFWDKRKGGPGGIIANICSVTGFNAIHQVPVYSASKAAVVSFTNSLAKLAPITGVTAYSINPGITRTPLVHTFNSWLDVEPRVAELLLSHPTQTSEQCGQNFVKAIEANKNGAIWKLDLGTLEAIEWTKHWDSHI train_WT_idx000120 train +nad+ CCCCC(C)O MDLTNKNVIFVAALGGIGLDTSRELVKRNLKNFVILDRVENPTALAELKAINPKVNITFHTYDVTVPVAESKKLLKKIFDQLKTVDILINGAGILDDHQIERTIAINFTGLVNTTTAILDFWDKRKGGPGGIIANICSVTGFNAIHQVPVYSASKAAVVSFTNSLAKLAPITGVTAYSINPGITRTPLVHTFNSWLDVEPRVAELLLSHPTQTSEQCGQNFVKAIEANKNGAIWKLDLGTLEAIEWTKHWDSHI train_WT_idx000121 train +nad+ CCO MDLTNKNVIFVAALGGIGLDTSRELVKRNLKNFVILDRVENPTALAELKAINPKVNITFHTYDVTVPVAESKKLLKKIFDQLKTVDILINGAGILDDHQIERTIAINFTGLVNTTTAILDFWDKRKGGPGGIIANICSVTGFNAIHQVPVYSASKAAVVSFTNSLAKLAPITGVTAYSINPGITRTPLVHTFNSWLDVEPRVAELLLSHPTQTSEQCGQNFVKAIEANKNGAIWKLDLGTLEAIEWTKHWDSHI train_WT_idx000122 train +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSATEGKVITCKAAVAWEAKKPLVIEDIEVAPPKAHEVRIKITATGVCHTDAFTLSGADPEGLFPVVLGHEGAGIVESVGEGVTNFKAGDHVIALYIPQCNECKFCKSGKTNLCQKIRLTQGAGVMPEGTSRLSCKGQQLFHFMGTSTFAEYTVVADISLTKINEKAPLEKVCLLGCGISTGYGAALNTAKVEAGSTCAVWGLGAVGLAVGLGCKKAGAGKIYGIDINPDKFELAKKFGFTDFVNPKDVADKGSIQNYLIDLTDGGFDYTFECIGNVNTMRSALEATHKGWGTSVVIGVAGAGQEISTRPFQLVVGRVWKGSAFGGWRSVSDVPKLVEDYLKKDLLVDEFITHELPLSQINEAFDLMHKGESIRSIIKY train_WT_idx000124 train +nad+ Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O MSTAGKVIKCKAAVLWEQKKPFSIEEVEVAPPKAHEVRIKMVAAGICRSDDHVVSGTLVAPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFIPQCGKCSVCKHPEGNLCLKNLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLVGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVAALSCCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGAIFGGFKSKDSVPKLVADFMAKKFALDPLITHVLPFEKINEGFDLLRSGKSIRTILTF train_WT_idx000125 train +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSTAGKVIKCKAAVLWEQKKPFSIEEVEVAPPKAHEVRIKMVAAGICRSDDHVVSGTLVAPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFIPQCGKCSVCKHPEGNLCLKNLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLVGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVAALSCCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGAIFGGFKSKDSVPKLVADFMAKKFALDPLITHVLPFEKINEGFDLLRSGKSIRTILTF train_WT_idx000127 train +nad+ Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSTAGKVIKCKAAVLWEQKKPFSIEEVEVAPPKAHEVRIKMVAAGICRSDDHVVSGTLVAPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFIPQCGKCSVCKHPEGNLCLKNLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLVGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVAALSCCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGAIFGGFKSKDSVPKLVADFMAKKFALDPLITHVLPFEKINEGFDLLRSGKSIRTILTF train_WT_idx000128 train +nad+ Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSTAGKVIKCKAAVLWEEKKPFSIEEVEVAPPKAHEVRIKMVATGICRSDDHVVSGTLVTPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFTPQCGKCRVCKHPEGNFCLKNDLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVTALSCCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGAIFGGFKSKDSVPKLVADFMAKKFALDPLITHVLPFEKINEGFDLLRSGESIRTILTF train_WT_idx000129 train +nad+ CC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSTAGKVIKCKAAVLWEQKKPFSIEEVEVAPPKAHEVRIKMVAAGICRSDDHVVSGTLVAPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFIPQCGKCSVCKHPEGNLCLKNLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLVGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVAALSCCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGAIFGGFKSKDSVPKLVADFMAKKFALDPLITHVLPFEKINEGFDLLRSGKSIRTILTF train_WT_idx000130 train +nad+ CC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSTAGKVIKCKAAVLWEEKKPFSIEEVEVAPPKAHEVRIKMVATGICRSDDHVVSGTLVTPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFTPQCGKCRVCKHPEGNFCLKNDLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVTALSCCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGAIFGGFKSKDSVPKLVADFMAKKFALDPLITHVLPFEKINEGFDLLRSGESIRTILTF train_WT_idx000131 train +nad+ CC=O MSTAGKVIKCKAAVLWEQKKPFSIEEVEVAPPKAHEVRIKMVAAGICRSDDHVVSGTLVAPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFIPQCGKCSVCKHPEGNLCLKNLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLVGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVAALSCCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGAIFGGFKSKDSVPKLVADFMAKKFALDPLITHVLPFEKINEGFDLLRSGKSIRTILTF train_WT_idx000132 train +nad+ CC=O MSTAGKVIKCKAAVLWEEKKPFSIEEVEVAPPKAHEVRIKMVATGICRSDDHVVSGTLVTPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFTPQCGKCRVCKHPEGNFCLKNDLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVTALSCCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGAIFGGFKSKDSVPKLVADFMAKKFALDPLITHVLPFEKINEGFDLLRSGESIRTILTF train_WT_idx000133 train +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSTAGKVIKCKAAVLWEQKKPFSIEEVEVAPPKAHEVRIKMVAAGICRSDDHVVSGTLVAPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFIPQCGKCSVCKHPEGNLCLKNLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLVGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVAALSCCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGAIFGGFKSKDSVPKLVADFMAKKFALDPLITHVLPFEKINEGFDLLRSGKSIRTILTF train_WT_idx000135 train +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSTAGKVIKCKAAVLWEEKKPFSIEEVEVAPPKAHEVRIKMVATGICRSDDHVVSGTLVTPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFTPQCGKCRVCKHPEGNFCLKNDLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVTALSCCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGAIFGGFKSKDSVPKLVADFMAKKFALDPLITHVLPFEKINEGFDLLRSGESIRTILTF train_WT_idx000136 train +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSTAGKVIKCKAAVLWEVMKPFSIEDVEVAPPKAYEVRIKMVTVGICGTDDHVVSGTMVTPLPVILGHEAAGIVESVGEGVTTVEPGDKVIPLALPQCGKCRICKTPERNYCLKNDVSNPRGTLQDGTSRFTCRGKPIHHFLGVSTFSQYTVVDENAVAKIDAASPMEKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSINPMLLLTGRTWKGAVYGGFKSKEDIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLRSGKSIRTILTF train_WT_idx000137 train +nad+ CCCCO MSTAGKVIKCKAAVLWEVMKPFSIEDVEVAPPKAYEVRIKMVTVGICGTDDHVVSGTMVTPLPVILGHEAAGIVESVGEGVTTVEPGDKVIPLALPQCGKCRICKTPERNYCLKNDVSNPRGTLQDGTSRFTCRGKPIHHFLGVSTFSQYTVVDENAVAKIDAASPMEKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSINPMLLLTGRTWKGAVYGGFKSKEDIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLRSGKSIRTILTF train_WT_idx000139 train +nad+ CC[C@@H](C)O MSTAGKVIKCKAAVLWEVMKPFSIEDVEVAPPKAYEVRIKMVTVGICGTDDHVVSGTMVTPLPVILGHEAAGIVESVGEGVTTVEPGDKVIPLALPQCGKCRICKTPERNYCLKNDVSNPRGTLQDGTSRFTCRGKPIHHFLGVSTFSQYTVVDENAVAKIDAASPMEKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSINPMLLLTGRTWKGAVYGGFKSKEDIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLRSGKSIRTILTF train_WT_idx000140 train +nad+ OC1CCCCC1 MSTAGKVIKCKAAVLWEVMKPFSIEDVEVAPPKAYEVRIKMVTVGICGTDDHVVSGTMVTPLPVILGHEAAGIVESVGEGVTTVEPGDKVIPLALPQCGKCRICKTPERNYCLKNDVSNPRGTLQDGTSRFTCRGKPIHHFLGVSTFSQYTVVDENAVAKIDAASPMEKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSINPMLLLTGRTWKGAVYGGFKSKEDIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLRSGKSIRTILTF train_WT_idx000141 train +nad+ CCCCCO MANEVIKCKAAVAWEAGKPLSIEEIEVAPPKAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKTILHYMGTSTFSEYTVVADISVAKIDPLAPLDKVCLLGCGISTGYGAAVNTAKLEPGSVCAVFGLGGVGLAVIMGCKVAGASRIIGVDINKDKFARAKEFGATECINPQDFSKPIQEVLIEMTDGGVDYSFECIGNVKVMRAALEACHKGWGVSVVVGVAASGEEIATRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTHNLSFDEINKAFELMHSGKSIRTVVKI train_WT_idx000142 train +nad+ N[C@@H](CCC(O)=N[C@@H](CSN=O)C(O)=NCC(=O)O)C(=O)O MANEVIKCKAAVAWEAGKPLSIEEIEVAPPKAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKTILHYMGTSTFSEYTVVADISVAKIDPLAPLDKVCLLGCGISTGYGAAVNTAKLEPGSVCAVFGLGGVGLAVIMGCKVAGASRIIGVDINKDKFARAKEFGATECINPQDFSKPIQEVLIEMTDGGVDYSFECIGNVKVMRAALEACHKGWGVSVVVGVAASGEEIATRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTHNLSFDEINKAFELMHSGKSIRTVVKI train_WT_idx000143 train +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MANEVIKCKAAVAWEAGKPLSIEEIEVAPPKAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKTILHYMGTSTFSEYTVVADISVAKIDPLAPLDKVCLLGCGISTGYGAAVNTAKLEPGSVCAVFGLGGVGLAVIMGCKVAGASRIIGVDINKDKFARAKEFGATECINPQDFSKPIQEVLIEMTDGGVDYSFECIGNVKVMRAALEACHKGWGVSVVVGVAASGEEIATRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTHNLSFDEINKAFELMHSGKSIRTVVKI train_WT_idx000144 train +nad+ CCCCCCO MANEVIKCKAAVAWEAGKPLSIEEIEVAPPKAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKTILHYMGTSTFSEYTVVADISVAKIDPLAPLDKVCLLGCGISTGYGAAVNTAKLEPGSVCAVFGLGGVGLAVIMGCKVAGASRIIGVDINKDKFARAKEFGATECINPQDFSKPIQEVLIEMTDGGVDYSFECIGNVKVMRAALEACHKGWGVSVVVGVAASGEEIATRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTHNLSFDEINKAFELMHSGKSIRTVVKI train_WT_idx000145 train +nad+ CCCCCCCCCO MANEVIKCKAAVAWEAGKPLSIEEIEVAPPKAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKTILHYMGTSTFSEYTVVADISVAKIDPLAPLDKVCLLGCGISTGYGAAVNTAKLEPGSVCAVFGLGGVGLAVIMGCKVAGASRIIGVDINKDKFARAKEFGATECINPQDFSKPIQEVLIEMTDGGVDYSFECIGNVKVMRAALEACHKGWGVSVVVGVAASGEEIATRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTHNLSFDEINKAFELMHSGKSIRTVVKI train_WT_idx000146 train +nad+ CC(C)=CCO MANEVIKCKAAVAWEAGKPLSIEEIEVAPPKAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKTILHYMGTSTFSEYTVVADISVAKIDPLAPLDKVCLLGCGISTGYGAAVNTAKLEPGSVCAVFGLGGVGLAVIMGCKVAGASRIIGVDINKDKFARAKEFGATECINPQDFSKPIQEVLIEMTDGGVDYSFECIGNVKVMRAALEACHKGWGVSVVVGVAASGEEIATRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTHNLSFDEINKAFELMHSGKSIRTVVKI train_WT_idx000147 train +nad+ OCC=CCO MANEVIKCKAAVAWEAGKPLSIEEIEVAPPKAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKTILHYMGTSTFSEYTVVADISVAKIDPLAPLDKVCLLGCGISTGYGAAVNTAKLEPGSVCAVFGLGGVGLAVIMGCKVAGASRIIGVDINKDKFARAKEFGATECINPQDFSKPIQEVLIEMTDGGVDYSFECIGNVKVMRAALEACHKGWGVSVVVGVAASGEEIATRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTHNLSFDEINKAFELMHSGKSIRTVVKI train_WT_idx000148 train +nad+ OCCCCCCCCO MANEVIKCKAAVAWEAGKPLSIEEIEVAPPKAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKTILHYMGTSTFSEYTVVADISVAKIDPLAPLDKVCLLGCGISTGYGAAVNTAKLEPGSVCAVFGLGGVGLAVIMGCKVAGASRIIGVDINKDKFARAKEFGATECINPQDFSKPIQEVLIEMTDGGVDYSFECIGNVKVMRAALEACHKGWGVSVVVGVAASGEEIATRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTHNLSFDEINKAFELMHSGKSIRTVVKI train_WT_idx000150 train +nad+ OCc1ccccc1 MANEVIKCKAAVAWEAGKPLSIEEIEVAPPKAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKTILHYMGTSTFSEYTVVADISVAKIDPLAPLDKVCLLGCGISTGYGAAVNTAKLEPGSVCAVFGLGGVGLAVIMGCKVAGASRIIGVDINKDKFARAKEFGATECINPQDFSKPIQEVLIEMTDGGVDYSFECIGNVKVMRAALEACHKGWGVSVVVGVAASGEEIATRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTHNLSFDEINKAFELMHSGKSIRTVVKI train_WT_idx000151 train +nad+ C[C@H](CCCO)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C MANEVIKCKAAVAWEAGKPLSIEEIEVAPPKAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKTILHYMGTSTFSEYTVVADISVAKIDPLAPLDKVCLLGCGISTGYGAAVNTAKLEPGSVCAVFGLGGVGLAVIMGCKVAGASRIIGVDINKDKFARAKEFGATECINPQDFSKPIQEVLIEMTDGGVDYSFECIGNVKVMRAALEACHKGWGVSVVVGVAASGEEIATRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTHNLSFDEINKAFELMHSGKSIRTVVKI train_WT_idx000152 train +nad+ N[C@@H](CCC(O)=N[C@@H](CSCO)C(O)=NCC(=O)O)C(=O)O MANEVIKCKAAVAWEAGKPLSIEEIEVAPPKAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKTILHYMGTSTFSEYTVVADISVAKIDPLAPLDKVCLLGCGISTGYGAAVNTAKLEPGSVCAVFGLGGVGLAVIMGCKVAGASRIIGVDINKDKFARAKEFGATECINPQDFSKPIQEVLIEMTDGGVDYSFECIGNVKVMRAALEACHKGWGVSVVVGVAASGEEIATRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTHNLSFDEINKAFELMHSGKSIRTVVKI train_WT_idx000153 train +nad+ OC/C=C/c1ccccc1 MATQGQVITCKAAVAYEPNKPLVIEDVQVAPPQAGEVRIKILYTALCHTDAYTWSGKDPEGLFPCILGHEAAGIVESVGEGVTEVQAGDHVIPCYQAECRECKFCKSGKTNLCGKVRSATGVGIMMNDRKSRFSVNGKPIYHFMGTSTFSQYTVVHDVSVAKIDPTAPLDKVCLLGCGVPTGLGAVWNTAKVEPGSNVAIFGLGTVGLAVAEGAKTAGASRIIGIDIDSKKYETAKKFGVNEFVNPKDHDKPIQEVIVDLTDGGVDYSFECIGNVSVMRAALECCHKGWGTSVIVGVAASGQEISTRPFQLVTGRVWKGTAFGGFKSRTQVPWLVEKYMNKEIKVDEYITHNLTLGEINKAFDLLHEGTCLRCVLDTSK train_WT_idx000154 train +nad+ CC(C)=CCC/C(C)=C/CO MATQGQVITCKAAVAYEPNKPLVIEDVQVAPPQAGEVRIKILYTALCHTDAYTWSGKDPEGLFPCILGHEAAGIVESVGEGVTEVQAGDHVIPCYQAECRECKFCKSGKTNLCGKVRSATGVGIMMNDRKSRFSVNGKPIYHFMGTSTFSQYTVVHDVSVAKIDPTAPLDKVCLLGCGVPTGLGAVWNTAKVEPGSNVAIFGLGTVGLAVAEGAKTAGASRIIGIDIDSKKYETAKKFGVNEFVNPKDHDKPIQEVIVDLTDGGVDYSFECIGNVSVMRAALECCHKGWGTSVIVGVAASGQEISTRPFQLVTGRVWKGTAFGGFKSRTQVPWLVEKYMNKEIKVDEYITHNLTLGEINKAFDLLHEGTCLRCVLDTSK train_WT_idx000155 train +nad+ CCCCO MLYANPNTESSPVGFRKKYDNFI train_WT_idx000158 train +nad+ CC(C)=O MLYANPNTESSPVGFRKKYDNFI train_WT_idx000159 train +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MLYANPNTESSPVGFRKKYDNFI train_WT_idx000160 train +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSIPETQKGVIFYESHGKLEYKDIPVPKPKANELLINVKYSGVCHTDLHAWHGDWPLPVKLPLVGGHEGAGVVVGMGENVKGWKIGDYAGIKWLNGSCMACEYCELGNESNCPHADLSGYTHDGSFQQYATADAVQAAHIPQGTDLAQVAPILCAGITVYKALKSANLMAGHWVAISGAAGGLGSLAVQYAKAMGYRVLGIDGGEGKEELFRSIGGEVFIDFTKEKDIVGAVLKATDGGAHGVINVSVSEAAIEASTRYVRANGTTVLVGMPAGAKCCSDVFNQVVKSISIVGSYVGNRADTREALDFFARGLVKSPIKVVGLSTLPEIYEKMEKGQIVGRYVVDTSK train_WT_idx000161 train +nad+ OC[C@@H](O)C(O)[C@@H](O)CO MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAQVVAVSRTREDLDSLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVATLQPFLEVTKEACDTSFNVNFRAVVQVSQIVARGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTPMGRANWSDPHKAKVMLDRIPLGKFAEVENVVDTILFLLSNRSSMTTGSALPVDGGFLAT train_WT_idx000164 train +nad+ O=C(CBr)C(=O)CBr MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAHVVAVSRTQADLDSLVSECPGVETVCVDLADWEATEQALSSVGPVDLLVNNAAVALLQPFLEVTKEAFDMSFNVNLRAVIQVSQIVARGMIARGAPGAIVNVSSQASQRALANHSVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTSMGRTNWSDPHKAKVMLDRIPLGKFAEVENVVDAILFLLSHRSNMTTGSTLPVDGGFLVT train_WT_idx000168 train +nad+ CCC(=O)C(C)=O MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAQVVAVSRTREDLDSLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVATLQPFLEVTKEACDTSFNVNFRAVVQVSQIVARGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTPMGRANWSDPHKAKVMLDRIPLGKFAEVENVVDTILFLLSNRSSMTTGSALPVDGGFLAT train_WT_idx000169 train +nad+ CCC(=O)C(C)=O MELFLAGRRVLVTGAGKGIGRGTVQALHATGARVVAVSRTQADLDSLVRECPGIEPVCVDLGDWEATERALGSVGPVDLLVNNAAVALLQPFLEVTKEAFDRSFEVNLRAVIQVSQIVARGLIARGVPGAIVNVSSQCSQRAVTNHSVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTSMGQATWSDPHKAKTMLNRIPLGKFAEVEHVVNAILFLLSDRSGMTTGSTLPVEGGFWAC train_WT_idx000171 train +nad+ CCCC(=O)C(C)=O MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAQVVAVSRTREDLDSLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVATLQPFLEVTKEACDTSFNVNFRAVVQVSQIVARGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTPMGRANWSDPHKAKVMLDRIPLGKFAEVENVVDTILFLLSNRSSMTTGSALPVDGGFLAT train_WT_idx000172 train +nad+ CCCC(=O)C(C)=O MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAHVVAVSRTQADLDSLVSECPGVETVCVDLADWEATEQALSSVGPVDLLVNNAAVALLQPFLEVTKEAFDMSFNVNLRAVIQVSQIVARGMIARGAPGAIVNVSSQASQRALANHSVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTSMGRTNWSDPHKAKVMLDRIPLGKFAEVENVVDAILFLLSHRSNMTTGSTLPVDGGFLVT train_WT_idx000173 train +nad+ CCCC(=O)C(C)=O MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT train_WT_idx000174 train +nad+ CCCC(=O)C(C)=O MELFLAGRRVLVTGAGKGIGRGTVQALHATGARVVAVSRTQADLDSLVRECPGIEPVCVDLGDWEATERALGSVGPVDLLVNNAAVALLQPFLEVTKEAFDRSFEVNLRAVIQVSQIVARGLIARGVPGAIVNVSSQCSQRAVTNHSVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTSMGQATWSDPHKAKTMLNRIPLGKFAEVEHVVNAILFLLSDRSGMTTGSTLPVEGGFWAC train_WT_idx000175 train +nad+ CCC(=O)C(=O)CC MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVALLQPFLEVTKEACDTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT train_WT_idx000176 train +nad+ CCC(=O)C(=O)CC MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAQVVAVSRTREDLDSLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVATLQPFLEVTKEACDTSFNVNFRAVVQVSQIVARGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTPMGRANWSDPHKAKVMLDRIPLGKFAEVENVVDTILFLLSNRSSMTTGSALPVDGGFLAT train_WT_idx000177 train +nad+ CCC(=O)C(=O)CC MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT train_WT_idx000178 train +nad+ CCCCC(=O)C(C)=O MELFLAGRRVLVTGAGKGIGRGTVQALHATGARVVAVSRTQADLDSLVRECPGIEPVCVDLGDWEATERALGSVGPVDLLVNNAAVALLQPFLEVTKEAFDRSFEVNLRAVIQVSQIVARGLIARGVPGAIVNVSSQCSQRAVTNHSVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTSMGQATWSDPHKAKTMLNRIPLGKFAEVEHVVNAILFLLSDRSGMTTGSTLPVEGGFWAC train_WT_idx000179 train +nad+ O=C1Nc2ccccc2C1=O MELFLAGRRVLVTGAGKGIGRGTVQALHATGARVVAVSRTQADLDSLVRECPGIEPVCVDLGDWEATERALGSVGPVDLLVNNAAVALLQPFLEVTKEAFDRSFEVNLRAVIQVSQIVARGLIARGVPGAIVNVSSQCSQRAVTNHSVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTSMGQATWSDPHKAKTMLNRIPLGKFAEVEHVVNAILFLLSDRSGMTTGSTLPVEGGFWAC train_WT_idx000180 train +nad+ CC(=O)C(=O)c1ccccc1 MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT train_WT_idx000181 train +nad+ CCC(=O)C(O)CC MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT train_WT_idx000184 train +nad+ CC(=O)C(C)O MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVALLQPFLEVTKEACDTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT train_WT_idx000185 train +nad+ CC(=O)C(C)O MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAQVVAVSRTREDLDSLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVATLQPFLEVTKEACDTSFNVNFRAVVQVSQIVARGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTPMGRANWSDPHKAKVMLDRIPLGKFAEVENVVDTILFLLSNRSSMTTGSALPVDGGFLAT train_WT_idx000186 train +nad+ CC(=O)C(C)O MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAHVVAVSRTQADLDSLVSECPGVETVCVDLADWEATEQALSSVGPVDLLVNNAAVALLQPFLEVTKEAFDMSFNVNLRAVIQVSQIVARGMIARGAPGAIVNVSSQASQRALANHSVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTSMGRTNWSDPHKAKVMLDRIPLGKFAEVENVVDAILFLLSHRSNMTTGSTLPVDGGFLVT train_WT_idx000187 train +nad+ CC(=O)C(C)O MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT train_WT_idx000188 train +nad+ CC(=O)C(C)O MELFLAGRRVLVTGAGKGIGRGTVQALHATGARVVAVSRTQADLDSLVRECPGIEPVCVDLGDWEATERALGSVGPVDLLVNNAAVALLQPFLEVTKEAFDRSFEVNLRAVIQVSQIVARGLIARGVPGAIVNVSSQCSQRAVTNHSVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTSMGQATWSDPHKAKTMLNRIPLGKFAEVEHVVNAILFLLSDRSGMTTGSTLPVEGGFWAC train_WT_idx000189 train +nad+ CC(=O)C=O MELFLAGRRVLVTGAGKGIGRGTVQALHATGARVVAVSRTQADLDSLVRECPGIEPVCVDLGDWEATERALGSVGPVDLLVNNAAVALLQPFLEVTKEAFDRSFEVNLRAVIQVSQIVARGLIARGVPGAIVNVSSQCSQRAVTNHSVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTSMGQATWSDPHKAKTMLNRIPLGKFAEVEHVVNAILFLLSDRSGMTTGSTLPVEGGFWAC train_WT_idx000190 train +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVALLQPFLEVTKEACDTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT train_WT_idx000191 train +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAHVVAVSRTQADLDSLVSECPGVETVCVDLADWEATEQALSSVGPVDLLVNNAAVALLQPFLEVTKEAFDMSFNVNLRAVIQVSQIVARGMIARGAPGAIVNVSSQASQRALANHSVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTSMGRTNWSDPHKAKVMLDRIPLGKFAEVENVVDAILFLLSHRSNMTTGSTLPVDGGFLVT train_WT_idx000192 train +retinol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT train_WT_idx000193 train +retinol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVALLQPFLEVTKEACDTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT train_WT_idx000194 train +retinol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAQVVAVSRTREDLDSLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVATLQPFLEVTKEACDTSFNVNFRAVVQVSQIVARGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTPMGRANWSDPHKAKVMLDRIPLGKFAEVENVVDTILFLLSNRSSMTTGSALPVDGGFLAT train_WT_idx000195 train +retinol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT train_WT_idx000197 train +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MELFLAGRRVLVTGAGKGIGRGTVQALHATGARVVAVSRTQADLDSLVRECPGIEPVCVDLGDWEATERALGSVGPVDLLVNNAAVALLQPFLEVTKEAFDRSFEVNLRAVIQVSQIVARGLIARGVPGAIVNVSSQCSQRAVTNHSVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTSMGQATWSDPHKAKTMLNRIPLGKFAEVEHVVNAILFLLSDRSGMTTGSTLPVEGGFWAC train_WT_idx000198 train +nad+ O=C(CO)CO MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVALLQPFLEVTKEACDTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT train_WT_idx000199 train +nad+ O=C(CO)CO MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAHVVAVSRTQADLDSLVSECPGVETVCVDLADWEATEQALSSVGPVDLLVNNAAVALLQPFLEVTKEAFDMSFNVNLRAVIQVSQIVARGMIARGAPGAIVNVSSQASQRALANHSVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTSMGRTNWSDPHKAKVMLDRIPLGKFAEVENVVDAILFLLSHRSNMTTGSTLPVDGGFLVT train_WT_idx000201 train +nad+ O=C(CO)CO MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT train_WT_idx000202 train +9-cis-retinol O=CC(O)CO MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAQVVAVSRTREDLDSLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVATLQPFLEVTKEACDTSFNVNFRAVVQVSQIVARGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTPMGRANWSDPHKAKVMLDRIPLGKFAEVENVVDTILFLLSNRSSMTTGSALPVDGGFLAT train_WT_idx000204 train +9-cis-retinol O=CC(O)CO MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAHVVAVSRTQADLDSLVSECPGVETVCVDLADWEATEQALSSVGPVDLLVNNAAVALLQPFLEVTKEAFDMSFNVNLRAVIQVSQIVARGMIARGAPGAIVNVSSQASQRALANHSVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTSMGRTNWSDPHKAKVMLDRIPLGKFAEVENVVDAILFLLSHRSNMTTGSTLPVDGGFLVT train_WT_idx000205 train +11-cis-retinol O=CC(O)CO MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT train_WT_idx000206 train +11-cis-retinol O=C(CO)[C@@H](O)CO MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAQVVAVSRTREDLDSLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVATLQPFLEVTKEACDTSFNVNFRAVVQVSQIVARGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTPMGRANWSDPHKAKVMLDRIPLGKFAEVENVVDTILFLLSNRSSMTTGSALPVDGGFLAT train_WT_idx000207 train +all-trans-retinal O=C(CO)[C@@H](O)CO MELFLAGRRVLVTGAGKGIGRGTVQALHATGARVVAVSRTQADLDSLVRECPGIEPVCVDLGDWEATERALGSVGPVDLLVNNAAVALLQPFLEVTKEAFDRSFEVNLRAVIQVSQIVARGLIARGVPGAIVNVSSQCSQRAVTNHSVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTSMGQATWSDPHKAKTMLNRIPLGKFAEVEHVVNAILFLLSDRSGMTTGSTLPVEGGFWAC train_WT_idx000210 train +all-trans-retinal O=C[C@H](O)[C@H](O)CO MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAQVVAVSRTREDLDSLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVATLQPFLEVTKEACDTSFNVNFRAVVQVSQIVARGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTPMGRANWSDPHKAKVMLDRIPLGKFAEVENVVDTILFLLSNRSSMTTGSALPVDGGFLAT train_WT_idx000212 train +all-trans-retinal O=C[C@H](O)[C@H](O)CO MELFLAGRRVLVTGAGKGIGRGTVQALHATGARVVAVSRTQADLDSLVRECPGIEPVCVDLGDWEATERALGSVGPVDLLVNNAAVALLQPFLEVTKEAFDRSFEVNLRAVIQVSQIVARGLIARGVPGAIVNVSSQCSQRAVTNHSVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTSMGQATWSDPHKAKTMLNRIPLGKFAEVEHVVNAILFLLSDRSGMTTGSTLPVEGGFWAC train_WT_idx000215 train +7-cis-retinal O=C[C@@H](O)[C@H](O)CO MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVALLQPFLEVTKEACDTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT train_WT_idx000216 train +9-cis-retinal O=C[C@@H](O)[C@H](O)CO MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAHVVAVSRTQADLDSLVSECPGVETVCVDLADWEATEQALSSVGPVDLLVNNAAVALLQPFLEVTKEAFDMSFNVNLRAVIQVSQIVARGMIARGAPGAIVNVSSQASQRALANHSVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTSMGRTNWSDPHKAKVMLDRIPLGKFAEVENVVDAILFLLSHRSNMTTGSTLPVDGGFLVT train_WT_idx000218 train +9-cis-retinal O=C[C@@H](O)[C@H](O)CO MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT train_WT_idx000219 train +nadh O=C[C@H](O)[C@@H](O)CO MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVALLQPFLEVTKEACDTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT train_WT_idx000221 train +9-cis-retinal O=C[C@H](O)[C@@H](O)CO MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAQVVAVSRTREDLDSLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVATLQPFLEVTKEACDTSFNVNFRAVVQVSQIVARGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTPMGRANWSDPHKAKVMLDRIPLGKFAEVENVVDTILFLLSNRSSMTTGSALPVDGGFLAT train_WT_idx000222 train +11-cis-retinal O=C[C@H](O)[C@@H](O)CO MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAHVVAVSRTQADLDSLVSECPGVETVCVDLADWEATEQALSSVGPVDLLVNNAAVALLQPFLEVTKEAFDMSFNVNLRAVIQVSQIVARGMIARGAPGAIVNVSSQASQRALANHSVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTSMGRTNWSDPHKAKVMLDRIPLGKFAEVENVVDAILFLLSHRSNMTTGSTLPVDGGFLVT train_WT_idx000223 train +nadh O=C[C@H](O)[C@@H](O)CO MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT train_WT_idx000224 train +nadh O=C(CO)[C@H](O)[C@H](O)CO MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVALLQPFLEVTKEACDTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT train_WT_idx000226 train +nadh O=C(CO)[C@H](O)[C@H](O)CO MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAQVVAVSRTREDLDSLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVATLQPFLEVTKEACDTSFNVNFRAVVQVSQIVARGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTPMGRANWSDPHKAKVMLDRIPLGKFAEVENVVDTILFLLSNRSSMTTGSALPVDGGFLAT train_WT_idx000227 train +nadh O=C(CO)[C@H](O)[C@H](O)CO MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAHVVAVSRTQADLDSLVSECPGVETVCVDLADWEATEQALSSVGPVDLLVNNAAVALLQPFLEVTKEAFDMSFNVNLRAVIQVSQIVARGMIARGAPGAIVNVSSQASQRALANHSVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTSMGRTNWSDPHKAKVMLDRIPLGKFAEVENVVDAILFLLSHRSNMTTGSTLPVDGGFLVT train_WT_idx000228 train +nadh O=C(CO)[C@H](O)[C@H](O)CO MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT train_WT_idx000229 train +nadh O=C(CO)[C@H](O)[C@H](O)CO MELFLAGRRVLVTGAGKGIGRGTVQALHATGARVVAVSRTQADLDSLVRECPGIEPVCVDLGDWEATERALGSVGPVDLLVNNAAVALLQPFLEVTKEAFDRSFEVNLRAVIQVSQIVARGLIARGVPGAIVNVSSQCSQRAVTNHSVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTSMGQATWSDPHKAKTMLNRIPLGKFAEVEHVVNAILFLLSDRSGMTTGSTLPVEGGFWAC train_WT_idx000230 train +nadh O=C(CO)[C@@H](O)[C@H](O)CO MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVALLQPFLEVTKEACDTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT train_WT_idx000231 train +11-cis-retinal O=C(CO)[C@@H](O)[C@H](O)CO MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAQVVAVSRTREDLDSLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVATLQPFLEVTKEACDTSFNVNFRAVVQVSQIVARGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTPMGRANWSDPHKAKVMLDRIPLGKFAEVENVVDTILFLLSNRSSMTTGSALPVDGGFLAT train_WT_idx000232 train +13-cis-retinal O=C(CO)[C@@H](O)[C@H](O)CO MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAHVVAVSRTQADLDSLVSECPGVETVCVDLADWEATEQALSSVGPVDLLVNNAAVALLQPFLEVTKEAFDMSFNVNLRAVIQVSQIVARGMIARGAPGAIVNVSSQASQRALANHSVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTSMGRTNWSDPHKAKVMLDRIPLGKFAEVENVVDAILFLLSHRSNMTTGSTLPVDGGFLVT train_WT_idx000233 train +nad+ O=C(CO)[C@@H](O)[C@H](O)CO MELFLAGRRVLVTGAGKGIGRGTVQALHATGARVVAVSRTQADLDSLVRECPGIEPVCVDLGDWEATERALGSVGPVDLLVNNAAVALLQPFLEVTKEAFDRSFEVNLRAVIQVSQIVARGLIARGVPGAIVNVSSQCSQRAVTNHSVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTSMGQATWSDPHKAKTMLNRIPLGKFAEVEHVVNAILFLLSDRSGMTTGSTLPVEGGFWAC train_WT_idx000235 train +nadh O=C(CO)[C@H](O)[C@@H](O)CO MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVALLQPFLEVTKEACDTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT train_WT_idx000236 train +ethanol O=C(CO)[C@H](O)[C@@H](O)CO MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAQVVAVSRTREDLDSLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVATLQPFLEVTKEACDTSFNVNFRAVVQVSQIVARGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTPMGRANWSDPHKAKVMLDRIPLGKFAEVENVVDTILFLLSNRSSMTTGSALPVDGGFLAT train_WT_idx000237 train +ethanol O=C(CO)[C@H](O)[C@@H](O)CO MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAHVVAVSRTQADLDSLVSECPGVETVCVDLADWEATEQALSSVGPVDLLVNNAAVALLQPFLEVTKEAFDMSFNVNLRAVIQVSQIVARGMIARGAPGAIVNVSSQASQRALANHSVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTSMGRTNWSDPHKAKVMLDRIPLGKFAEVENVVDAILFLLSHRSNMTTGSTLPVDGGFLVT train_WT_idx000238 train +ethanol O=C(CO)[C@H](O)[C@@H](O)CO MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT train_WT_idx000239 train +ethanol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT train_WT_idx000242 train +ethanol OC[C@@H](O)C(O)[C@@H](O)CO MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVALLQPFLEVTKEACDTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT train_WT_idx000244 train +ethanol CCCC(=O)[O-] MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAHVVAVSRTQADLDSLVSECPGVETVCVDLADWEATEQALSSVGPVDLLVNNAAVALLQPFLEVTKEAFDMSFNVNLRAVIQVSQIVARGMIARGAPGAIVNVSSQASQRALANHSVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTSMGRTNWSDPHKAKVMLDRIPLGKFAEVENVVDAILFLLSHRSNMTTGSTLPVDGGFLVT train_WT_idx000245 train +ethanol OC[C@@H](O)C(O)[C@@H](O)CO MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT train_WT_idx000246 train +ethanol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MELFLAGRRVLVTGAGKGIGRGTVQALHATGARVVAVSRTQADLDSLVRECPGIEPVCVDLGDWEATERALGSVGPVDLLVNNAAVALLQPFLEVTKEAFDRSFEVNLRAVIQVSQIVARGLIARGVPGAIVNVSSQCSQRAVTNHSVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTSMGQATWSDPHKAKTMLNRIPLGKFAEVEHVVNAILFLLSDRSGMTTGSTLPVEGGFWAC train_WT_idx000247 train +ethanol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAHVVAVSRTQADLDSLVSECPGVETVCVDLADWEATEQALSSVGPVDLLVNNAAVALLQPFLEVTKEAFDMSFNVNLRAVIQVSQIVARGMIARGAPGAIVNVSSQASQRALANHSVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTSMGRTNWSDPHKAKVMLDRIPLGKFAEVENVVDAILFLLSHRSNMTTGSTLPVDGGFLVT train_WT_idx000248 train +ethanol OC[C@@H](O)C(O)[C@@H](O)CO MELFLAGRRVLVTGAGKGIGRGTVQALHATGARVVAVSRTQADLDSLVRECPGIEPVCVDLGDWEATERALGSVGPVDLLVNNAAVALLQPFLEVTKEAFDRSFEVNLRAVIQVSQIVARGLIARGVPGAIVNVSSQCSQRAVTNHSVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTSMGQATWSDPHKAKTMLNRIPLGKFAEVEHVVNAILFLLSDRSGMTTGSTLPVEGGFWAC train_WT_idx000249 train +ethanol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAHVVAVSRTQADLDSLVSECPGVETVCVDLADWEATEQALSSVGPVDLLVNNAAVALLQPFLEVTKEAFDMSFNVNLRAVIQVSQIVARGMIARGAPGAIVNVSSQASQRALANHSVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTSMGRTNWSDPHKAKVMLDRIPLGKFAEVENVVDAILFLLSHRSNMTTGSTLPVDGGFLVT train_WT_idx000251 train +ethanol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MELFLAGRRVLVTGAGKGIGRGTVQALHATGARVVAVSRTQADLDSLVRECPGIEPVCVDLGDWEATERALGSVGPVDLLVNNAAVALLQPFLEVTKEAFDRSFEVNLRAVIQVSQIVARGLIARGVPGAIVNVSSQCSQRAVTNHSVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTSMGQATWSDPHKAKTMLNRIPLGKFAEVEHVVNAILFLLSDRSGMTTGSTLPVEGGFWAC train_WT_idx000252 train +ethanol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MKNGAFPHDNAAVPNVERVLPLFSLKGRTAIVSGAGAGIGLAVAQAFAEAGANVAIWYNSNKQAVTSAEDIAKTYGVKCKAYQVNVTSAEAVDKAITEIIKEFNGRLDVFVANSGITWTEGAFIDGSVESARNVMSVNVDGVMWCAKSAGAHFRRQKEEGTTIDGKPLDNFIAGSFIATASMSGSIVNVPQLQAVYNSSKAAVIHFCKSLAVEWTGFARVNTVSPGYIITEISNFVPPETKTLWKDKIVMGREGRVGELKGAYLYLASDASSYTTGLDMIVDGGYSLP train_WT_idx000253 train +ethanol O=C(CO)[C@H](O)[C@@H](O)CO MKNGAFPHDNAAVPNVERVLPLFSLKGRTAIVSGAGAGIGLAVAQAFAEAGANVAIWYNSNKQAVTSAEDIAKTYGVKCKAYQVNVTSAEAVDKAITEIIKEFNGRLDVFVANSGITWTEGAFIDGSVESARNVMSVNVDGVMWCAKSAGAHFRRQKEEGTTIDGKPLDNFIAGSFIATASMSGSIVNVPQLQAVYNSSKAAVIHFCKSLAVEWTGFARVNTVSPGYIITEISNFVPPETKTLWKDKIVMGREGRVGELKGAYLYLASDASSYTTGLDMIVDGGYSLP train_WT_idx000254 train +ethanol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKNGAFPHDNAAVPNVERVLPLFSLKGRTAIVSGAGAGIGLAVAQAFAEAGANVAIWYNSNKQAVTSAEDIAKTYGVKCKAYQVNVTSAEAVDKAITEIIKEFNGRLDVFVANSGITWTEGAFIDGSVESARNVMSVNVDGVMWCAKSAGAHFRRQKEEGTTIDGKPLDNFIAGSFIATASMSGSIVNVPQLQAVYNSSKAAVIHFCKSLAVEWTGFARVNTVSPGYIITEISNFVPPETKTLWKDKIVMGREGRVGELKGAYLYLASDASSYTTGLDMIVDGGYSLP train_WT_idx000255 train +ethanol O=C(CO)[C@@H](O)CO MPANYDFTDKRILVTGASQGIGKEICLSLAKAGAQVIAFARNEANLLSLVKETTSLRYTIIPIVGDVSANEEVLFKLIVPHFPIHGLVNNAGIATNHAIGQITQQSIDRTFAVNVRGPILIAQLVARNFVDRQIKGSIVNISSQAAIRPLDNHTVYCASKAALDMVTRCLANELGSQNIRVNSVNPTVVMTDMGRDNWSDPDKKKKMLDRMPIKRFAEVDEVVNAVLFLLSDNASMTTGSTLPVDGGFSNN train_WT_idx000257 train +ethanol O=C(CO)[C@@H](O)[C@H](O)CO MPANYDFTDKRILVTGASQGIGKEICLSLAKAGAQVIAFARNEANLLSLVKETTSLRYTIIPIVGDVSANEEVLFKLIVPHFPIHGLVNNAGIATNHAIGQITQQSIDRTFAVNVRGPILIAQLVARNFVDRQIKGSIVNISSQAAIRPLDNHTVYCASKAALDMVTRCLANELGSQNIRVNSVNPTVVMTDMGRDNWSDPDKKKKMLDRMPIKRFAEVDEVVNAVLFLLSDNASMTTGSTLPVDGGFSNN train_WT_idx000259 train +ethanol O=C(CO)[C@@H](O)[C@@H](O)CO MPANYDFTDKRILVTGASQGIGKEICLSLAKAGAQVIAFARNEANLLSLVKETTSLRYTIIPIVGDVSANEEVLFKLIVPHFPIHGLVNNAGIATNHAIGQITQQSIDRTFAVNVRGPILIAQLVARNFVDRQIKGSIVNISSQAAIRPLDNHTVYCASKAALDMVTRCLANELGSQNIRVNSVNPTVVMTDMGRDNWSDPDKKKKMLDRMPIKRFAEVDEVVNAVLFLLSDNASMTTGSTLPVDGGFSNN train_WT_idx000260 train +ethanol O=C(CBr)C(=O)CBr MPANYDFTDKRILVTGASQGIGKEICLSLAKAGAQVIAFARNEANLLSLVKETTSLRYTIIPIVGDVSANEEVLFKLIVPHFPIHGLVNNAGIATNHAIGQITQQSIDRTFAVNVRGPILIAQLVARNFVDRQIKGSIVNISSQAAIRPLDNHTVYCASKAALDMVTRCLANELGSQNIRVNSVNPTVVMTDMGRDNWSDPDKKKKMLDRMPIKRFAEVDEVVNAVLFLLSDNASMTTGSTLPVDGGFSNN train_WT_idx000261 train +ethanol CCCCC(=O)C(C)=O MPANYDFTDKRILVTGASQGIGKEICLSLAKAGAQVIAFARNEANLLSLVKETTSLRYTIIPIVGDVSANEEVLFKLIVPHFPIHGLVNNAGIATNHAIGQITQQSIDRTFAVNVRGPILIAQLVARNFVDRQIKGSIVNISSQAAIRPLDNHTVYCASKAALDMVTRCLANELGSQNIRVNSVNPTVVMTDMGRDNWSDPDKKKKMLDRMPIKRFAEVDEVVNAVLFLLSDNASMTTGSTLPVDGGFSNN train_WT_idx000262 train +ethanol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSEKMVAIMKTKPGYGAELVEVDVPKPGPGEVLIKVLATSICGTDLHIYEWNEWAQSRIKPPQIMGHEVAGEVVEIGPGVEGIEVGDYVSVETHIVCGKCYACRRGQYHVCQNTKIFGVDTDGVFAEYAVVPAQNIWKNPKSIPPEYATLQEPLGNAVDTVLAGPISGKSVLITGAGPLGLLGIAVAKASGAYPVIVSEPSDFRRELAKKVGADYVINPFEEDVVKEVMDITDGNGVDVFLEFSGAPKALEQGLQAVTPAGRVSLLGLYPGKVTIDFNNLIIFKALTIYGITGRHLWETWYTVSRLLQSGKLNLDPIITHKYKGFDKYEEAFELMRAGKTGKVVFMLK train_WT_idx000263 train +ethanol C[C@@H](O)[C@H](N)C(=O)O MKALSKLKAEEGIWMTDVPVPELGHNDLLIKIRKTAICGTDVHIYNWDEWSQKTIPVPMVVGHEYVGEVVGIGQEVKGFKIGDRVSGEGHITCGHCRNCRGGRTHLCRNTIGVGVNRPGCFAEYLVIPAFNAFKIPDNISDDLAAIFDPFGNAVHTALSFDLVGEDVLVSGAGPIGIMAAAVAKHVGARNVVITDVNEYRLELARKMGITRAVNVAKENLNDVMAELGMTEGFDVGLEMSGAPPAFRTMLDTMNHGGRIAMLGIPPSDMSIDWTKVIFKGLFIKGIYGREMFETWYKMAALIQSGLDLSPIITHRFSIDDFQKGFDAMRSGQSGKVILSWD train_WT_idx000264 train +ethanol CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1 MVELMFPLLLLLLPFLLYMAAPQIRKMLSSGVCTSTVQLPGKVVVVTGANTGIGKETAKELAQRGARVYLACRDVEKGELVAKEIQTTTGNQQVLVRKLDLSDTKSIRAFAKGFLAEEKHLHVLINNAGVMMCPYSKTADGFEMHIGVNHLGHFLLTHLLLEKLKESAPSRIVNVSSLAHHLGRIHFHNLQGEKFYNAGLAYCHSKLANILFTQELARRLKGSGVTTYSVHPGTVQSELVRHSSFMRWMWWLFSFFIKTPQQGAQTSLHCALTEGLEILSGNHFSDCHVAWVSAQARNETIARRLWDVSCDLLGLPID train_WT_idx000265 train +ethanol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MWLYLAVFVGLYYLLHWYRERQVLSHLRDKYVFITGCDSGFGKLLARQLDARGLRVLAACLTEKGAEQLRGQTSDRLETVTLDVTKTESVAAAAQWVKECVRDKGLWGLVNNAGISLPTAPNELLTKQDFVTILDVNLLGVIDVTLSLLPLVRRARGRVVNVSSVMGRVSLFGGGYCISKYGVEAFSDSLRRELSYFGVKVAMIEPGYFKTAVTSKERFLKSFLEIWDRSSPEVKEAYGEKFVADYKKSAEQMEQKCTQDLSLVTNCMEHALIACHPRTRYSAGWDAKLLYLPMSYMPTFLVDAIMYWVSPSPAKAL train_WT_idx000266 train +ethanol Cc1ncc(CO)c(C=O)c1O MHLKASEKRALGRTGLTVTALGLGTAPLGGLYAPVSRADADALLEAGWDSGIRYFDSAPMYGYGRCEHLLGDMLREKPERAVISTKVGRLMTNERAGRTLPPAPPKNPLDSGWHNGLNFREVFDYSYDGVMRSFDDSQQRLGFPEIDLLYVHDIGRVTHADRHEFHWNALTRGGGFRALTELRAAGNIKGFGLGVNEWQIIRDALEEADLDCSLLAGRYSLLDQVSEKEFLPLAQKRGMALVIAGVFNSGILAAPRGGEQKFDYADAPAEIIARTNRLHDICDEYHVPLAAAAMQFPLRHEAVSSILIGVRSPEQIRQNVVWFEQSIPDEFWTTLRSEGLIS train_WT_idx000267 train +ethanol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MHLKASEKRALGRTGLTVTALGLGTAPLGGLYAPVSRADADALLEAGWDSGIRYFDSAPMYGYGRCEHLLGDMLREKPERAVISTKVGRLMTNERAGRTLPPAPPKNPLDSGWHNGLNFREVFDYSYDGVMRSFDDSQQRLGFPEIDLLYVHDIGRVTHADRHEFHWNALTRGGGFRALTELRAAGNIKGFGLGVNEWQIIRDALEEADLDCSLLAGRYSLLDQVSEKEFLPLAQKRGMALVIAGVFNSGILAAPRGGEQKFDYADAPAEIIARTNRLHDICDEYHVPLAAAAMQFPLRHEAVSSILIGVRSPEQIRQNVVWFEQSIPDEFWTTLRSEGLIS train_WT_idx000268 train +ethanol OC1CCc2ccccc21 MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAHVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY train_WT_idx000269 train +ethanol OC1CCc2ccccc21 MDSKHQCVKLNDGHFMPVLGFGTYAPPEVPRSKALEVTKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSTFHRPELVRPALENSLKKAQLDYVDLYLIHSPMSLKPGEELSPTDENGKVIFDIVDLCTTWEAMEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNRSKLLDFCKSKDIVLVAYSALGSQRDKRWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTAEDMKAIDGLDRNLHYFNSDSFASHPNYPYSDEY train_WT_idx000270 train +ethanol OC1CCc2ccccc21 MDPKYQRVELNDGHFMPVLGFGTYAPPEVPRNRAVEVTKLAIEAGFRHIDSAYLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCTFFQPQMVQPALESSLKKLQLDYVDLYLLHFPMALKPGETPLPKDENGKVIFDTVDLSATWEVMEKCKDAGLAKSIGVSNFNCRQLEMILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSKDIVLVAHSALGTQRHKLWVDPNSPVLLEDPVLCALAKKHKQTPALIALRYQLQRGVVVLAKSYNEQRIRENIQVFEFQLTSEDMKVLDGLNRNYRYVVMDFLMDHPDYPFSDEY train_WT_idx000271 train +ethanol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEATKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAVEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY train_WT_idx000272 train +1-octanol OC[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO MSPSAVDDAPKATGAAISVKPNIGVFTNPKHDLWISEAEPSADAVKSGADLKPGEVTIAVRSTGICGSDVHFWHAGCIGPMIVEGDHILGHESAGEVIAVHPTVSSLQIGDRVAIEPNIICNACEPCLTGRYNGCEKVEFLSTPPVPGLLRRYVNHPAVWCHKIGNMSWENGALLEPLSVALAGMQRAKVQLGDPVLVCGAGPIGLVSMLCAAAAGACPLVITDISESRLAFAKEICPRVTTHRIEIGKSAEETAKSIVSSFGGVEPAVTLECTGVESSIAAAIWASKFGGKVFVIGVGKNEISIPFMRASVREVDIQLQYRYSNTWPRAIRLIESGVIDLSKFVTHRFPLEDAVKAFETSADPKSGAIKVMIQSLD train_WT_idx000273 train +1-octanol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSPSAVDDAPKATGAAISVKPNIGVFTNPKHDLWISEAEPSADAVKSGADLKPGEVTIAVRSTGICGSDVHFWHAGCIGPMIVEGDHILGHESAGEVIAVHPTVSSLQIGDRVAIEPNIICNACEPCLTGRYNGCEKVEFLSTPPVPGLLRRYVNHPAVWCHKIGNMSWENGALLEPLSVALAGMQRAKVQLGDPVLVCGAGPIGLVSMLCAAAAGACPLVITDISESRLAFAKEICPRVTTHRIEIGKSAEETAKSIVSSFGGVEPAVTLECTGVESSIAAAIWASKFGGKVFVIGVGKNEISIPFMRASVREVDIQLQYRYSNTWPRAIRLIESGVIDLSKFVTHRFPLEDAVKAFETSADPKSGAIKVMIQSLD train_WT_idx000274 train +1-octanol O=C([C@H](O)CO)[C@H](O)[C@@H](O)CO MSPSAVDDAPKATGAAISVKPNIGVFTNPKHDLWISEAEPSADAVKSGADLKPGEVTIAVRSTGICGSDVHFWHAGCIGPMIVEGDHILGHESAGEVIAVHPTVSSLQIGDRVAIEPNIICNACEPCLTGRYNGCEKVEFLSTPPVPGLLRRYVNHPAVWCHKIGNMSWENGALLEPLSVALAGMQRAKVQLGDPVLVCGAGPIGLVSMLCAAAAGACPLVITDISESRLAFAKEICPRVTTHRIEIGKSAEETAKSIVSSFGGVEPAVTLECTGVESSIAAAIWASKFGGKVFVIGVGKNEISIPFMRASVREVDIQLQYRYSNTWPRAIRLIESGVIDLSKFVTHRFPLEDAVKAFETSADPKSGAIKVMIQSLD train_WT_idx000275 train +1-octanol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSPSAVDDAPKATGAAISVKPNIGVFTNPKHDLWISEAEPSADAVKSGADLKPGEVTIAVRSTGICGSDVHFWHAGCIGPMIVEGDHILGHESAGEVIAVHPTVSSLQIGDRVAIEPNIICNACEPCLTGRYNGCEKVEFLSTPPVPGLLRRYVNHPAVWCHKIGNMSWENGALLEPLSVALAGMQRAKVQLGDPVLVCGAGPIGLVSMLCAAAAGACPLVITDISESRLAFAKEICPRVTTHRIEIGKSAEETAKSIVSSFGGVEPAVTLECTGVESSIAAAIWASKFGGKVFVIGVGKNEISIPFMRASVREVDIQLQYRYSNTWPRAIRLIESGVIDLSKFVTHRFPLEDAVKAFETSADPKSGAIKVMIQSLD train_WT_idx000276 train +1-octanol OCC1(O)OC[C@@H](O)[C@@H](O)[C@H]1O MSPSAVDDAPKATGAAISVKPNIGVFTNPKHDLWISEAEPSADAVKSGADLKPGEVTIAVRSTGICGSDVHFWHAGCIGPMIVEGDHILGHESAGEVIAVHPTVSSLQIGDRVAIEPNIICNACEPCLTGRYNGCEKVEFLSTPPVPGLLRRYVNHPAVWCHKIGNMSWENGALLEPLSVALAGMQRAKVQLGDPVLVCGAGPIGLVSMLCAAAAGACPLVITDISESRLAFAKEICPRVTTHRIEIGKSAEETAKSIVSSFGGVEPAVTLECTGVESSIAAAIWASKFGGKVFVIGVGKNEISIPFMRASVREVDIQLQYRYSNTWPRAIRLIESGVIDLSKFVTHRFPLEDAVKAFETSADPKSGAIKVMIQSLD train_WT_idx000277 train +1-octanol O=C(CO)[C@H](O)[C@H](O)[C@@H](O)CO MSPSAVDDAPKATGAAISVKPNIGVFTNPKHDLWISEAEPSADAVKSGADLKPGEVTIAVRSTGICGSDVHFWHAGCIGPMIVEGDHILGHESAGEVIAVHPTVSSLQIGDRVAIEPNIICNACEPCLTGRYNGCEKVEFLSTPPVPGLLRRYVNHPAVWCHKIGNMSWENGALLEPLSVALAGMQRAKVQLGDPVLVCGAGPIGLVSMLCAAAAGACPLVITDISESRLAFAKEICPRVTTHRIEIGKSAEETAKSIVSSFGGVEPAVTLECTGVESSIAAAIWASKFGGKVFVIGVGKNEISIPFMRASVREVDIQLQYRYSNTWPRAIRLIESGVIDLSKFVTHRFPLEDAVKAFETSADPKSGAIKVMIQSLD train_WT_idx000278 train +1-octanol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MNILLFGKTGQVGWELQRSLAPVGNLIALDVHSKEFCGDFSNPKGVAETVRKLRPDVIVNAAAHTAVDKAESEPELAQLLNATSVEAIAKAANETGAWVVHYSTDYVFPGTGDIPWQETDATSPLNVYGKTKLAGEKALQDNCPKHLIFRTSWVYAGKGNNFAKTMLRLAKERQTLSVINDQYGAPTGAELLADCTAHAIRVALNKPEVAGLYHLVAGGTTTWHDYAALVFDEARKAGITLALTELNAVPTSAYPTPASRPGNSRLNTEKFQRNFDLILPQWELGVKRMLTEMFTTTTI train_WT_idx000279 train +1-octanol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MNILLFGKTGQVGWELQRSLAPVGNLIALDVHSKEFCGDFSNPKGVAETVRKLRPDVIVNAAAHTAVDKAESEPELAQLLNATSVEAIAKAANETGAWVVHYSTDYVFPGTGDIPWQETDATSPLNVYGKTKLAGEKALQDNCPKHLIFRTSWVYAGKGNNFAKTMLRLAKERQTLSVINDQYGAPTGAELLADCTAHAIRVALNKPEVAGLYHLVAGGTTTWHDYAALVFDEARKAGITLALTELNAVPTSAYPTPASRPGNSRLNTEKFQRNFDLILPQWELGVKRMLTEMFTTTTI train_WT_idx000280 train +1-octanol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MKVLVTGGKGQFGYDVTQMLQGAGHRVFSYGREELDITDQKQVQYTMEEVQPDVVIHAAAYTKVDLAETEVNTAYKVNALGTRNVAVAAEACRAKLVYISTDYVFDGQAAGPYHEFAPTNPQSIYGKSKLAGESFVQQLCSRFFIVRTSWVYGKYGHNFVKTMLRLAGERDELNVVHDQVGCPTYTVDLAAFVLNLIETEAYGIYHASNTGSCSWYEFACAIFEEAEIKIKVNPIPTSEYPLPAPRPANSVFEHMMIRLQEMKPLRPWRIALQEFIQDIRKS train_WT_idx000281 train +1-octanol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 AKPAAENLSLVVHGPGDLRLENYPIPEPGPNEVLLKMHSVGICGSDVHYWQGRIGDFVVKKPMVLGHEASGTVVKVGSLVRHLQPGDRVAIQPGAPRQTDEFCKIGRYNLSPTIFFCATPPDDGNLCRFYKHNANFCYKLPDNVTFEEGALIEPLSVGIHACRRAGVTLGNKVLVCGAGPIGLVNLLAAKAMGAAQVVVTDLSASRLSKAKEVGADFILEISNESPEEIAKKVEGLLGSKPEVTIECTGVETSIQAGIYATHSGGTLVLVGLGSEMTSVPLVHAATREVDIKGVFRYCNTWPMAISMLASKSVNVKPLVTHRFPLEKALEAFETSKKGLGLKVMIKCDPSDQNP train_WT_idx000282 train +1-octanol O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 MAAAKPENLSLVVHGPGDLRLENYPIPEPGPNEVLLKMHSVGICGSDVHYWQHGRIGDFVVKKPMVLGHEASGTVVKVGSLVRHLQPGDRVAIEPGAPRETDEFCKIGRYNLSPTIFFCATPPDDGNLCRFYKHNANFCYKLPDNVTFEEGALIEPLSVGIHACRRAGVTLGNKVLVCGAGPIGLVSLLAAKAMGAAQVVVTDLSASRLSKAKEVGADFILQISNESPQEIAKKVEGLLGSKPEVTIECTGVETSIQAGIYATHSGGTLVLVGLGSEMTSVPLVHAATREVDIKGVFRYCNTWPMAISMLASKSVNVKPLVTHRFPLEKALEAFETSKKGLGLKVMIKCDPNDQNP train_WT_idx000283 train +1-octanol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAAAKPENLSLVVHGPGDLRLENYPIPEPGPNEVLLKMHSVGICGSDVHYWQHGRIGDFVVKKPMVLGHEASGTVVKVGSLVRHLQPGDRVAIEPGAPRETDEFCKIGRYNLSPTIFFCATPPDDGNLCRFYKHNANFCYKLPDNVTFEEGALIEPLSVGIHACRRAGVTLGNKVLVCGAGPIGLVSLLAAKAMGAAQVVVTDLSASRLSKAKEVGADFILQISNESPQEIAKKVEGLLGSKPEVTIECTGVETSIQAGIYATHSGGTLVLVGLGSEMTSVPLVHAATREVDIKGVFRYCNTWPMAISMLASKSVNVKPLVTHRFPLEKALEAFETSKKGLGLKVMIKCDPNDQNP train_WT_idx000284 train +1-octanol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAAAKPENLSLVVHGPGDLRLENYPIPEPGPNEVLLKMHSVGICGSDVHYWQHGRIGDFVVKKPMVLGHEASGTVVKVGSLVRHLQPGDRVAIEPGAPRETDEFCKIGRYNLSPTIFFCATPPDDGNLCRFYKHNANFCYKLPDNVTFEEGALIEPLSVGIHACRRAGVTLGNKVLVCGAGPIGLVSLLAAKAMGAAQVVVTDLSASRLSKAKEVGADFILQISNESPQEIAKKVEGLLGSKPEVTIECTGVETSIQAGIYATHSGGTLVLVGLGSEMTSVPLVHAATREVDIKGVFRYCNTWPMAISMLASKSVNVKPLVTHRFPLEKALEAFETSKKGLGLKVMIKCDPNDQNP train_WT_idx000285 train +1-octanol OC[C@H](O)[C@@H](O)CO MAAAKPENLSLVVHGPGDLRLENYPIPEPGPNEVLLKMHSVGICGSDVHYWQHGRIGDFVVKKPMVLGHEASGTVVKVGSLVRHLQPGDRVAIEPGAPRETDEFCKIGRYNLSPTIFFCATPPDDGNLCRFYKHNANFCYKLPDNVTFEEGALIEPLSVGIHACRRAGVTLGNKVLVCGAGPIGLVSLLAAKAMGAAQVVVTDLSASRLSKAKEVGADFILQISNESPQEIAKKVEGLLGSKPEVTIECTGVETSIQAGIYATHSGGTLVLVGLGSEMTSVPLVHAATREVDIKGVFRYCNTWPMAISMLASKSVNVKPLVTHRFPLEKALEAFETSKKGLGLKVMIKCDPNDQNP train_WT_idx000286 train +1-octanol OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO MAAAKPENLSLVVHGPGDLRLENYPIPEPGPNEVLLKMHSVGICGSDVHYWQHGRIGDFVVKKPMVLGHEASGTVVKVGSLVRHLQPGDRVAIEPGAPRETDEFCKIGRYNLSPTIFFCATPPDDGNLCRFYKHNANFCYKLPDNVTFEEGALIEPLSVGIHACRRAGVTLGNKVLVCGAGPIGLVSLLAAKAMGAAQVVVTDLSASRLSKAKEVGADFILQISNESPQEIAKKVEGLLGSKPEVTIECTGVETSIQAGIYATHSGGTLVLVGLGSEMTSVPLVHAATREVDIKGVFRYCNTWPMAISMLASKSVNVKPLVTHRFPLEKALEAFETSKKGLGLKVMIKCDPNDQNP train_WT_idx000287 train +1-octanol OC[C@@H](O)C(O)[C@@H](O)CO MAAAKPENLSLVVHGPGDLRLENYPIPEPGPNEVLLKMHSVGICGSDVHYWQHGRIGDFVVKKPMVLGHEASGTVVKVGSLVRHLQPGDRVAIEPGAPRETDEFCKIGRYNLSPTIFFCATPPDDGNLCRFYKHNANFCYKLPDNVTFEEGALIEPLSVGIHACRRAGVTLGNKVLVCGAGPIGLVSLLAAKAMGAAQVVVTDLSASRLSKAKEVGADFILQISNESPQEIAKKVEGLLGSKPEVTIECTGVETSIQAGIYATHSGGTLVLVGLGSEMTSVPLVHAATREVDIKGVFRYCNTWPMAISMLASKSVNVKPLVTHRFPLEKALEAFETSKKGLGLKVMIKCDPNDQNP train_WT_idx000288 train +1-octanol OCC1(O)OC[C@H](O)[C@@H](O)[C@@H]1O MAAAKPENLSLVVHGPGDLRLENYPIPEPGPNEVLLKMHSVGICGSDVHYWQHGRIGDFVVKKPMVLGHEASGTVVKVGSLVRHLQPGDRVAIEPGAPRETDEFCKIGRYNLSPTIFFCATPPDDGNLCRFYKHNANFCYKLPDNVTFEEGALIEPLSVGIHACRRAGVTLGNKVLVCGAGPIGLVSLLAAKAMGAAQVVVTDLSASRLSKAKEVGADFILQISNESPQEIAKKVEGLLGSKPEVTIECTGVETSIQAGIYATHSGGTLVLVGLGSEMTSVPLVHAATREVDIKGVFRYCNTWPMAISMLASKSVNVKPLVTHRFPLEKALEAFETSKKGLGLKVMIKCDPNDQNP train_WT_idx000289 train +1-octanol OC[C@H](O)C(O)[C@@H](O)CO AKPAAENLSLVVHGPGDLRLENYPIPEPGPNEVLLKMHSVGICGSDVHYWQGRIGDFVVKKPMVLGHEASGTVVKVGSLVRHLQPGDRVAIQPGAPRQTDEFCKIGRYNLSPTIFFCATPPDDGNLCRFYKHNANFCYKLPDNVTFEEGALIEPLSVGIHACRRAGVTLGNKVLVCGAGPIGLVNLLAAKAMGAAQVVVTDLSASRLSKAKEVGADFILEISNESPEEIAKKVEGLLGSKPEVTIECTGVETSIQAGIYATHSGGTLVLVGLGSEMTSVPLVHAATREVDIKGVFRYCNTWPMAISMLASKSVNVKPLVTHRFPLEKALEAFETSKKGLGLKVMIKCDPSDQNP train_WT_idx000290 train +retinol OC[C@@H](O)[C@@H](O)[C@@H](O)[C@@H](O)CO AKPAAENLSLVVHGPGDLRLENYPIPEPGPNEVLLKMHSVGICGSDVHYWQGRIGDFVVKKPMVLGHEASGTVVKVGSLVRHLQPGDRVAIQPGAPRQTDEFCKIGRYNLSPTIFFCATPPDDGNLCRFYKHNANFCYKLPDNVTFEEGALIEPLSVGIHACRRAGVTLGNKVLVCGAGPIGLVNLLAAKAMGAAQVVVTDLSASRLSKAKEVGADFILEISNESPEEIAKKVEGLLGSKPEVTIECTGVETSIQAGIYATHSGGTLVLVGLGSEMTSVPLVHAATREVDIKGVFRYCNTWPMAISMLASKSVNVKPLVTHRFPLEKALEAFETSKKGLGLKVMIKCDPSDQNP train_WT_idx000292 train +4-hydroxyretinol OC[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO AKPAAENLSLVVHGPGDLRLENYPIPEPGPNEVLLKMHSVGICGSDVHYWQGRIGDFVVKKPMVLGHEASGTVVKVGSLVRHLQPGDRVAIQPGAPRQTDEFCKIGRYNLSPTIFFCATPPDDGNLCRFYKHNANFCYKLPDNVTFEEGALIEPLSVGIHACRRAGVTLGNKVLVCGAGPIGLVNLLAAKAMGAAQVVVTDLSASRLSKAKEVGADFILEISNESPEEIAKKVEGLLGSKPEVTIECTGVETSIQAGIYATHSGGTLVLVGLGSEMTSVPLVHAATREVDIKGVFRYCNTWPMAISMLASKSVNVKPLVTHRFPLEKALEAFETSKKGLGLKVMIKCDPSDQNP train_WT_idx000295 train +4-oxoretinal OC[C@@H](O)[C@H](O)[C@@H](O)[C@H](O)CO AKPAAENLSLVVHGPGDLRLENYPIPEPGPNEVLLKMHSVGICGSDVHYWQGRIGDFVVKKPMVLGHEASGTVVKVGSLVRHLQPGDRVAIQPGAPRQTDEFCKIGRYNLSPTIFFCATPPDDGNLCRFYKHNANFCYKLPDNVTFEEGALIEPLSVGIHACRRAGVTLGNKVLVCGAGPIGLVNLLAAKAMGAAQVVVTDLSASRLSKAKEVGADFILEISNESPEEIAKKVEGLLGSKPEVTIECTGVETSIQAGIYATHSGGTLVLVGLGSEMTSVPLVHAATREVDIKGVFRYCNTWPMAISMLASKSVNVKPLVTHRFPLEKALEAFETSKKGLGLKVMIKCDPSDQNP train_WT_idx000296 train +4-oxoretinal OCCO AKPAAENLSLVVHGPGDLRLENYPIPEPGPNEVLLKMHSVGICGSDVHYWQGRIGDFVVKKPMVLGHEASGTVVKVGSLVRHLQPGDRVAIQPGAPRQTDEFCKIGRYNLSPTIFFCATPPDDGNLCRFYKHNANFCYKLPDNVTFEEGALIEPLSVGIHACRRAGVTLGNKVLVCGAGPIGLVNLLAAKAMGAAQVVVTDLSASRLSKAKEVGADFILEISNESPEEIAKKVEGLLGSKPEVTIECTGVETSIQAGIYATHSGGTLVLVGLGSEMTSVPLVHAATREVDIKGVFRYCNTWPMAISMLASKSVNVKPLVTHRFPLEKALEAFETSKKGLGLKVMIKCDPSDQNP train_WT_idx000297 train +4-oxoretinal OC[C@@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO AKPAAENLSLVVHGPGDLRLENYPIPEPGPNEVLLKMHSVGICGSDVHYWQGRIGDFVVKKPMVLGHEASGTVVKVGSLVRHLQPGDRVAIQPGAPRQTDEFCKIGRYNLSPTIFFCATPPDDGNLCRFYKHNANFCYKLPDNVTFEEGALIEPLSVGIHACRRAGVTLGNKVLVCGAGPIGLVNLLAAKAMGAAQVVVTDLSASRLSKAKEVGADFILEISNESPEEIAKKVEGLLGSKPEVTIECTGVETSIQAGIYATHSGGTLVLVGLGSEMTSVPLVHAATREVDIKGVFRYCNTWPMAISMLASKSVNVKPLVTHRFPLEKALEAFETSKKGLGLKVMIKCDPSDQNP train_WT_idx000298 train +4-oxoretinal OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO AKPAAENLSLVVHGPGDLRLENYPIPEPGPNEVLLKMHSVGICGSDVHYWQGRIGDFVVKKPMVLGHEASGTVVKVGSLVRHLQPGDRVAIQPGAPRQTDEFCKIGRYNLSPTIFFCATPPDDGNLCRFYKHNANFCYKLPDNVTFEEGALIEPLSVGIHACRRAGVTLGNKVLVCGAGPIGLVNLLAAKAMGAAQVVVTDLSASRLSKAKEVGADFILEISNESPEEIAKKVEGLLGSKPEVTIECTGVETSIQAGIYATHSGGTLVLVGLGSEMTSVPLVHAATREVDIKGVFRYCNTWPMAISMLASKSVNVKPLVTHRFPLEKALEAFETSKKGLGLKVMIKCDPSDQNP train_WT_idx000299 train +4-oxoretinal OC[C@@H](O)[C@@H](O)C(O)[C@H](O)[C@H](O)CO AKPAAENLSLVVHGPGDLRLENYPIPEPGPNEVLLKMHSVGICGSDVHYWQGRIGDFVVKKPMVLGHEASGTVVKVGSLVRHLQPGDRVAIQPGAPRQTDEFCKIGRYNLSPTIFFCATPPDDGNLCRFYKHNANFCYKLPDNVTFEEGALIEPLSVGIHACRRAGVTLGNKVLVCGAGPIGLVNLLAAKAMGAAQVVVTDLSASRLSKAKEVGADFILEISNESPEEIAKKVEGLLGSKPEVTIECTGVETSIQAGIYATHSGGTLVLVGLGSEMTSVPLVHAATREVDIKGVFRYCNTWPMAISMLASKSVNVKPLVTHRFPLEKALEAFETSKKGLGLKVMIKCDPSDQNP train_WT_idx000300 train +all-trans-dehydroretinal OCC(O)C(O)C(O)C(O)C(O)CO AKPAAENLSLVVHGPGDLRLENYPIPEPGPNEVLLKMHSVGICGSDVHYWQGRIGDFVVKKPMVLGHEASGTVVKVGSLVRHLQPGDRVAIQPGAPRQTDEFCKIGRYNLSPTIFFCATPPDDGNLCRFYKHNANFCYKLPDNVTFEEGALIEPLSVGIHACRRAGVTLGNKVLVCGAGPIGLVNLLAAKAMGAAQVVVTDLSASRLSKAKEVGADFILEISNESPEEIAKKVEGLLGSKPEVTIECTGVETSIQAGIYATHSGGTLVLVGLGSEMTSVPLVHAATREVDIKGVFRYCNTWPMAISMLASKSVNVKPLVTHRFPLEKALEAFETSKKGLGLKVMIKCDPSDQNP train_WT_idx000301 train +ethanol CC(O)C(C)O AKPAAENLSLVVHGPGDLRLENYPIPEPGPNEVLLKMHSVGICGSDVHYWQGRIGDFVVKKPMVLGHEASGTVVKVGSLVRHLQPGDRVAIQPGAPRQTDEFCKIGRYNLSPTIFFCATPPDDGNLCRFYKHNANFCYKLPDNVTFEEGALIEPLSVGIHACRRAGVTLGNKVLVCGAGPIGLVNLLAAKAMGAAQVVVTDLSASRLSKAKEVGADFILEISNESPEEIAKKVEGLLGSKPEVTIECTGVETSIQAGIYATHSGGTLVLVGLGSEMTSVPLVHAATREVDIKGVFRYCNTWPMAISMLASKSVNVKPLVTHRFPLEKALEAFETSKKGLGLKVMIKCDPSDQNP train_WT_idx000303 train +ethanol OCC[C@@H](O)CO AKPAAENLSLVVHGPGDLRLENYPIPEPGPNEVLLKMHSVGICGSDVHYWQGRIGDFVVKKPMVLGHEASGTVVKVGSLVRHLQPGDRVAIQPGAPRQTDEFCKIGRYNLSPTIFFCATPPDDGNLCRFYKHNANFCYKLPDNVTFEEGALIEPLSVGIHACRRAGVTLGNKVLVCGAGPIGLVNLLAAKAMGAAQVVVTDLSASRLSKAKEVGADFILEISNESPEEIAKKVEGLLGSKPEVTIECTGVETSIQAGIYATHSGGTLVLVGLGSEMTSVPLVHAATREVDIKGVFRYCNTWPMAISMLASKSVNVKPLVTHRFPLEKALEAFETSKKGLGLKVMIKCDPSDQNP train_WT_idx000304 train +benzyl alcohol CCCCCC(O)C(O)CO AKPAAENLSLVVHGPGDLRLENYPIPEPGPNEVLLKMHSVGICGSDVHYWQGRIGDFVVKKPMVLGHEASGTVVKVGSLVRHLQPGDRVAIQPGAPRQTDEFCKIGRYNLSPTIFFCATPPDDGNLCRFYKHNANFCYKLPDNVTFEEGALIEPLSVGIHACRRAGVTLGNKVLVCGAGPIGLVNLLAAKAMGAAQVVVTDLSASRLSKAKEVGADFILEISNESPEEIAKKVEGLLGSKPEVTIECTGVETSIQAGIYATHSGGTLVLVGLGSEMTSVPLVHAATREVDIKGVFRYCNTWPMAISMLASKSVNVKPLVTHRFPLEKALEAFETSKKGLGLKVMIKCDPSDQNP train_WT_idx000306 train +indole-3-ethanol OCC(O)CCCCC(O)CO AKPAAENLSLVVHGPGDLRLENYPIPEPGPNEVLLKMHSVGICGSDVHYWQGRIGDFVVKKPMVLGHEASGTVVKVGSLVRHLQPGDRVAIQPGAPRQTDEFCKIGRYNLSPTIFFCATPPDDGNLCRFYKHNANFCYKLPDNVTFEEGALIEPLSVGIHACRRAGVTLGNKVLVCGAGPIGLVNLLAAKAMGAAQVVVTDLSASRLSKAKEVGADFILEISNESPEEIAKKVEGLLGSKPEVTIECTGVETSIQAGIYATHSGGTLVLVGLGSEMTSVPLVHAATREVDIKGVFRYCNTWPMAISMLASKSVNVKPLVTHRFPLEKALEAFETSKKGLGLKVMIKCDPSDQNP train_WT_idx000307 train +16-hydroxyhexadecanoic acid C[C@H](O)c1ccccc1 AKPAAENLSLVVHGPGDLRLENYPIPEPGPNEVLLKMHSVGICGSDVHYWQGRIGDFVVKKPMVLGHEASGTVVKVGSLVRHLQPGDRVAIQPGAPRQTDEFCKIGRYNLSPTIFFCATPPDDGNLCRFYKHNANFCYKLPDNVTFEEGALIEPLSVGIHACRRAGVTLGNKVLVCGAGPIGLVNLLAAKAMGAAQVVVTDLSASRLSKAKEVGADFILEISNESPEEIAKKVEGLLGSKPEVTIECTGVETSIQAGIYATHSGGTLVLVGLGSEMTSVPLVHAATREVDIKGVFRYCNTWPMAISMLASKSVNVKPLVTHRFPLEKALEAFETSKKGLGLKVMIKCDPSDQNP train_WT_idx000308 train +ethanol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 AKPAAENLSLVVHGPGDLRLENYPIPEPGPNEVLLKMHSVGICGSDVHYWQGRIGDFVVKKPMVLGHEASGTVVKVGSLVRHLQPGDRVAIQPGAPRQTDEFCKIGRYNLSPTIFFCATPPDDGNLCRFYKHNANFCYKLPDNVTFEEGALIEPLSVGIHACRRAGVTLGNKVLVCGAGPIGLVNLLAAKAMGAAQVVVTDLSASRLSKAKEVGADFILEISNESPEEIAKKVEGLLGSKPEVTIECTGVETSIQAGIYATHSGGTLVLVGLGSEMTSVPLVHAATREVDIKGVFRYCNTWPMAISMLASKSVNVKPLVTHRFPLEKALEAFETSKKGLGLKVMIKCDPSDQNP train_WT_idx000310 train +ethanol OCC1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O AKPAAENLSLVVHGPGDLRLENYPIPEPGPNEVLLKMHSVGICGSDVHYWQGRIGDFVVKKPMVLGHEASGTVVKVGSLVRHLQPGDRVAIQPGAPRQTDEFCKIGRYNLSPTIFFCATPPDDGNLCRFYKHNANFCYKLPDNVTFEEGALIEPLSVGIHACRRAGVTLGNKVLVCGAGPIGLVNLLAAKAMGAAQVVVTDLSASRLSKAKEVGADFILEISNESPEEIAKKVEGLLGSKPEVTIECTGVETSIQAGIYATHSGGTLVLVGLGSEMTSVPLVHAATREVDIKGVFRYCNTWPMAISMLASKSVNVKPLVTHRFPLEKALEAFETSKKGLGLKVMIKCDPSDQNP train_WT_idx000311 train +ethanol CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O MHVNGKVALVTGAAQGIGRAFAEALLLKGAKVALVDWNLEAGVQCKAALDEQFEPQKTLFIQCDVADQQQLRDTFRKVVDHFGRLDILVNNAGVNNEKNWEKTLQINLVSVISGTYLGLDYMSKQNGGEGGIIINMSSLAGLMPVAQQPVYCASKHGIVGFTRSAALAANLMNSGVRLNAICPGFVNTAILESIEKEENMGQYIEYKDHIKDMIKYYGILDPPLIANGLITLIEDDALNGAIMKITTSKGIHFQDYDTTPFQAKTQ train_WT_idx000312 train +ethanol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MTGWSCLVTGAGGFLGQRIIRLLVKEKELKEIRVLDKAFGPELREEFSKLQNKTKLTVLEGDILDEPFLKRACQDVSVIIHTACIIDVFGVTHRESIMNVNVKGTQLLLEACVQASVPVFIYTSSIEVAGPNSYKEIIQNGHEEEPLENTWPAPYPHSKKLAEKAVLAANGWNLKNGGTLYTCALRPMYIYGEGSRFLSASINEALNNNGILSSVGKFSTVNPVYVGNVAWAHILALRALQDPKKAPSIRGQFYYISDDTPHQSYDNLNYTLSKEFGLRLDSRWSFPLSLMYWIGFLLEIVSFLLRPIYTYRPPFNRHIVTLSNSVFTFSYKKAQRDLAYKPLYSWEEAKQKTVEWVGSLVDRHKETLKSKTQ train_WT_idx000313 train +ethanol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAFMKKYLLPILGLFMAYYYYSANEEFRPEMLQGKKVIVTGASKGIGREMAYHLAKMGAHVVVTARSKETLQKVVSHCLELGAASAHYIAGTMEDMTFAEQFVAQAGKLMGGLDMLILNHITNTSLNLFHDDIHHVRKSMEVNFLSYVVLTVAALPMLKQSNGSIVVVSSLAGKVAYPMVAAYSASKFALDGFFSSIRKEYSVSRVNVSITLCVLGLIDTETAMKAVSGIVHMQAAPKEECALEIIKGGALRQEEVYYDSSLWTTLLIRNPCRKILEFLYSTSYNMDRFINK train_WT_idx000315 train +ethanol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAFLKKYLLTILMVFLAYYYYSANEKFRPEMLQGKKVIVTGASKGIGREIAYHLAKMGAHVVVTARSKEALQKVVARCLELGAASAHYIAGSMEDMTFAEEFVAEAGNLMGGLDMLILNHVLYNRLTFFHGEIDNVRKSMEVNFHSFVVLSVAAMPMLMQSQGSIAVVSSVAGKITYPLIAPYSASKFALDGFFSTLRSEFLVNKVNVSITLCILGLIDTETAIKATSGIYLGPASPKEECALEIIKGTALRQDEMYYVGSRWVPYLLGNPGRKIMEFLSAAEYNWDNVLSNEKLYGRWA train_WT_idx000316 train +ethanol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEATKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAVEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY train_WT_idx000317 train +ethanol CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEATKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAVEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY train_WT_idx000318 train +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAHVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY train_WT_idx000319 train +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MDPKYQRVELNDGHFMPVLGFGTYAPPEVPRNRAVEVTKLAIEAGFRHIDSAYLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCTFFQPQMVQPALESSLKKLQLDYVDLYLLHFPMALKPGETPLPKDENGKVIFDTVDLSATWEVMEKCKDAGLAKSIGVSNFNCRQLEMILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSKDIVLVAHSALGTQRHKLWVDPNSPVLLEDPVLCALAKKHKQTPALIALRYQLQRGVVVLAKSYNEQRIRENIQVFEFQLTSEDMKVLDGLNRNYRYVVMDFLMDHPDYPFSDEY train_WT_idx000320 train +nad+ C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C MDPKYQRVELNDGHFMPVLGFGTYAPPEVPRNRAVEVTKLAIEAGFRHIDSAYLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCTFFQPQMVQPALESSLKKLQLDYVDLYLLHFPMALKPGETPLPKDENGKVIFDTVDLSATWEVMEKCKDAGLAKSIGVSNFNCRQLEMILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSKDIVLVAHSALGTQRHKLWVDPNSPVLLEDPVLCALAKKHKQTPALIALRYQLQRGVVVLAKSYNEQRIRENIQVFEFQLTSEDMKVLDGLNRNYRYVVMDFLMDHPDYPFSDEY train_WT_idx000322 train +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAHVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY train_WT_idx000323 train +nad+ C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEATKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAVEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY train_WT_idx000324 train +nad+ CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAHVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY train_WT_idx000325 train +nad+ CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C MDPKYQRVELNDGHFMPVLGFGTYAPPEVPRNRAVEVTKLAIEAGFRHIDSAYLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCTFFQPQMVQPALESSLKKLQLDYVDLYLLHFPMALKPGETPLPKDENGKVIFDTVDLSATWEVMEKCKDAGLAKSIGVSNFNCRQLEMILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSKDIVLVAHSALGTQRHKLWVDPNSPVLLEDPVLCALAKKHKQTPALIALRYQLQRGVVVLAKSYNEQRIRENIQVFEFQLTSEDMKVLDGLNRNYRYVVMDFLMDHPDYPFSDEY train_WT_idx000326 train +nad+ CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C MDPKYQRVELNDGHFMPVLGFGTYAPPEVPRNRAVEVTKLAIEAGFRHIDSAYLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCTFFQPQMVQPALESSLKKLQLDYVDLYLLHFPMALKPGETPLPKDENGKVIFDTVDLSATWEVMEKCKDAGLAKSIGVSNFNCRQLEMILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSKDIVLVAHSALGTQRHKLWVDPNSPVLLEDPVLCALAKKHKQTPALIALRYQLQRGVVVLAKSYNEQRIRENIQVFEFQLTSEDMKVLDGLNRNYRYVVMDFLMDHPDYPFSDEY train_WT_idx000327 train +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MDPKYQRVELNDGHFMPVLGFGTYAPPEVPRNRAVEVTKLAIEAGFRHIDSAYLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCTFFQPQMVQPALESSLKKLQLDYVDLYLLHFPMALKPGETPLPKDENGKVIFDTVDLSATWEVMEKCKDAGLAKSIGVSNFNCRQLEMILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSKDIVLVAHSALGTQRHKLWVDPNSPVLLEDPVLCALAKKHKQTPALIALRYQLQRGVVVLAKSYNEQRIRENIQVFEFQLTSEDMKVLDGLNRNYRYVVMDFLMDHPDYPFSDEY train_WT_idx000328 train +nad+ C[C@H](O)C(=O)C1=Nc2c(O)nc(=N)[nH]c2NC1 MEGGLGRAVCLLTGASRGFGRTLAPLLASLLSPGSVLVLSARNDEALRQLEAELGAERSGLRVVRVPADLGAEAGLQQLLGALRELPRPKGLQRLLLINNAGSLGDVSKGFVDLSDSTQVNNYWALNLTSMLCLTSSVLKAFPDSPGLNRTVVNISSLCALQPFKGWALYCAGKAARDMLFQVLALEEPNVRVLNYAPGPLDTDMQQLARETSVDPDMRKGLQELKAKGKLVDCKVSAQKLLSLLEKDEFKSGAHVDFYDK train_WT_idx000329 train +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MEGGLGRAVCLLTGASRGFGRTLAPLLASLLSPGSVLVLSARNDEALRQLEAELGAERSGLRVVRVPADLGAEAGLQQLLGALRELPRPKGLQRLLLINNAGSLGDVSKGFVDLSDSTQVNNYWALNLTSMLCLTSSVLKAFPDSPGLNRTVVNISSLCALQPFKGWALYCAGKAARDMLFQVLALEEPNVRVLNYAPGPLDTDMQQLARETSVDPDMRKGLQELKAKGKLVDCKVSAQKLLSLLEKDEFKSGAHVDFYDK train_WT_idx000330 train +nad+ C[C@H](O)C(=O)C1=Nc2c(O)nc(=N)[nH]c2NC1 MEGGRLGCAVCVLTGASRGFGRALAPQLAGLLSPGSVLLLSARSDSMLRQLKEELCTQQPGLQVVLAAADLGTESGVQQLLSAVRELPRPERLQRLLLINNAGTLGDVSKGFLNINDLAEVNNYWALNLTSMLCLTTGTLNAFSNSPGLSKTVVNISSLCALQPFKGWGLYCAGKAARDMLYQVLAVEEPSVRVLSYAPGPLDTNMQQLARETSMDPELRSRLQKLNSEGELVDCGTSAQKLLSLLQRDTFQSGAHVDFYDI train_WT_idx000331 train +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MEGGRLGCAVCVLTGASRGFGRALAPQLAGLLSPGSVLLLSARSDSMLRQLKEELCTQQPGLQVVLAAADLGTESGVQQLLSAVRELPRPERLQRLLLINNAGTLGDVSKGFLNINDLAEVNNYWALNLTSMLCLTTGTLNAFSNSPGLSKTVVNISSLCALQPFKGWGLYCAGKAARDMLYQVLAVEEPSVRVLSYAPGPLDTNMQQLARETSMDPELRSRLQKLNSEGELVDCGTSAQKLLSLLQRDTFQSGAHVDFYDI train_WT_idx000332 train +nad+ O=C[C@@H](O)CO MASKTYTLNTGAKIPAVGFGTFANEGAKGETYAAVTKALDVGYRHLDCAWFYHNEDEVGDAVRDFLARRPDVKREDLFICTKVWNHLHEPEDVKWSAKNSCENLKVDYIDLFLVHWPIAAEKNSDRSVKLGPDGKYVINQALTENPEPTWRAMEELVESGLVKAIGVSNWTIPGLKKLLQIAKIKPAVNQIEIHPFLPNEELVAFCFENGILPEAYSPLGSQNQVPSTGERVRDNPTLKAVAERSGYSLAQILLAWGLKRGYVVLPKSSTPSRIESNFNIPELSDEDFEAIQQVAKGRHTRFVNMKDTFGYNVWPEEE train_WT_idx000333 train +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MASKTYTLNTGAKIPAVGFGTFANEGAKGETYAAVTKALDVGYRHLDCAWFYHNEDEVGDAVRDFLARRPDVKREDLFICTKVWNHLHEPEDVKWSAKNSCENLKVDYIDLFLVHWPIAAEKNSDRSVKLGPDGKYVINQALTENPEPTWRAMEELVESGLVKAIGVSNWTIPGLKKLLQIAKIKPAVNQIEIHPFLPNEELVAFCFENGILPEAYSPLGSQNQVPSTGERVRDNPTLKAVAERSGYSLAQILLAWGLKRGYVVLPKSSTPSRIESNFNIPELSDEDFEAIQQVAKGRHTRFVNMKDTFGYNVWPEEE train_WT_idx000334 train +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MASKTYTLNTGAKIPAVGFGTFANEGAKGETYAAVTKALDVGYRHLDCAWFYHNEDEVGDAVRDFLARRPDVKREDLFICTKVWNHLHEPEDVKWSAKNSCENLKVDYIDLFLVHWPIAAEKNSDRSVKLGPDGKYVINQALTENPEPTWRAMEELVESGLVKAIGVSNWTIPGLKKLLQIAKIKPAVNQIEIHPFLPNEELVAFCFENGILPEAYSPLGSQNQVPSTGERVRDNPTLKAVAERSGYSLAQILLAWGLKRGYVVLPKSSTPSRIESNFNIPELSDEDFEAIQQVAKGRHTRFVNMKDTFGYNVWPEEE train_WT_idx000336 train +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MGKKAIQFGGGNIGRGFVAEFLHEAGYEVVFIDVVDKIIDALKSTPSYEVTEVSEEGEKTKTITNYRAINSKTNEEDVVKEIGTADVVTCAVGPNVLKFIAPVIAKGIDARTASKPVAVIACENAIGATDTLRGFIEQNTDKDRLSSMSERARFANSAIDRIVPNQPPNAGLNVRIEKFYEWTVEQTPFGEFGHPDIPAIHWVDDLKPYIERKLFTVNTGHATTAYYGHMRGKKMIADALADAEIRQIVHKVLEQTAKLITTKHEITEQEQNEYVDTIVKRMSNPFLEDNVERVGRAPLRKLSRNERFIGPASQLAEKGLPFDALLGSIEMALRFQNVPGDEESAELAKILKEMSAEEATGKLTGLEKHHPLYEPVQNVIAKVQKDSK train_WT_idx000337 train +nad+ OC1OC[C@@H](O)[C@H](O)[C@H]1O MTKTAIVRVAMNGITGRMGYRQHLLRSILPIRDAGGFTLEDGTKVQIEPILVGRNEAKIRELAEKHKVAEWSTDLDSVVNDPTVDIIFDASMTSLRAATLKKAMLAGKHIFTEKPTAETLEEAIELARIGKQAGVTAGVVHDKLYLPGLVKLRRLVDEGFFGRILSIRGEFGYWVFEGDVQAAQRPSWNYRKEDGGGMTTDMFCHWNYVLEGIIGKVKSVNAKTATHIPTRWDEAGKEYKATADDASYGIFELETPGGDDVIGQINSSWAVRVYRDELVEFQVDGTHGSAVAGLNKCVAQQRAHTPKPVWNPDLPVTESFRDQWQEVPANAELDNGFKLQWEEFLRDVVAGREHRFGLLSAARGVQLAELGLQSNDERRTIDIPEITL train_WT_idx000338 train +nad+ OC1OC[C@@H](O)[C@H](O)[C@H]1O MALRWGIVSAGLISSDFTTVLRLLPRSEHQVVAVAARDLSRAKEFARKHDIPKAYGSYEELAKDPNVEVAYIGTQHPQHKATVLLCLAAGKAVLCEKPMGVNAAEVREMVAEARSRGLFLMEAIWTRFFPAVEALRSVLAQETLGDLRVVQANFGKSIANVPRSVDWAQAGGSLLDLGIYCLQFISMVYGGQKPEKISAVGRRYETGVDDTVSVLLQYPGGVQGSFTCSITSQLSNTVSVSGTKGMAQILDPCWCPTELVVKGEHKEFPLPSAPGEEFNYTNGMGMCYEAKHVRECLKKGLKESPMITLAESELLADILEEVRKAIGVTFPQDKC train_WT_idx000339 train +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MALRWGIVSAGLISSDFTTVLRLLPRSEHQVVAVAARDLSRAKEFARKHDIPKAYGSYEELAKDPNVEVAYIGTQHPQHKATVLLCLAAGKAVLCEKPMGVNAAEVREMVAEARSRGLFLMEAIWTRFFPAVEALRSVLAQETLGDLRVVQANFGKSIANVPRSVDWAQAGGSLLDLGIYCLQFISMVYGGQKPEKISAVGRRYETGVDDTVSVLLQYPGGVQGSFTCSITSQLSNTVSVSGTKGMAQILDPCWCPTELVVKGEHKEFPLPSAPGEEFNYTNGMGMCYEAKHVRECLKKGLKESPMITLAESELLADILEEVRKAIGVTFPQDKC train_WT_idx000340 train +nad+ OC1OC[C@H](O)[C@H](O)[C@H]1O MALRWGIVSAGLISSDFTTVLRLLPRSEHQVVAVAARDLSRAKEFARKHDIPKAYGSYEELAKDPNVEVAYIGTQHPQHKATVLLCLAAGKAVLCEKPMGVNAAEVREMVAEARSRGLFLMEAIWTRFFPAVEALRSVLAQETLGDLRVVQANFGKSIANVPRSVDWAQAGGSLLDLGIYCLQFISMVYGGQKPEKISAVGRRYETGVDDTVSVLLQYPGGVQGSFTCSITSQLSNTVSVSGTKGMAQILDPCWCPTELVVKGEHKEFPLPSAPGEEFNYTNGMGMCYEAKHVRECLKKGLKESPMITLAESELLADILEEVRKAIGVTFPQDKC train_WT_idx000341 train +nad+ OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MALRWGIVSAGLISSDFTTVLRLLPRSEHQVVAVAARDLSRAKEFARKHDIPKAYGSYEELAKDPNVEVAYIGTQHPQHKATVLLCLAAGKAVLCEKPMGVNAAEVREMVAEARSRGLFLMEAIWTRFFPAVEALRSVLAQETLGDLRVVQANFGKSIANVPRSVDWAQAGGSLLDLGIYCLQFISMVYGGQKPEKISAVGRRYETGVDDTVSVLLQYPGGVQGSFTCSITSQLSNTVSVSGTKGMAQILDPCWCPTELVVKGEHKEFPLPSAPGEEFNYTNGMGMCYEAKHVRECLKKGLKESPMITLAESELLADILEEVRKAIGVTFPQDKC train_WT_idx000342 train +nad+ OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O MALRWGIVSAGLISSDFTTVLRLLPRSEHQVVAVAARDLSRAKEFARKHDIPKAYGSYEELAKDPNVEVAYIGTQHPQHKATVLLCLAAGKAVLCEKPMGVNAAEVREMVAEARSRGLFLMEAIWTRFFPAVEALRSVLAQETLGDLRVVQANFGKSIANVPRSVDWAQAGGSLLDLGIYCLQFISMVYGGQKPEKISAVGRRYETGVDDTVSVLLQYPGGVQGSFTCSITSQLSNTVSVSGTKGMAQILDPCWCPTELVVKGEHKEFPLPSAPGEEFNYTNGMGMCYEAKHVRECLKKGLKESPMITLAESELLADILEEVRKAIGVTFPQDKC train_WT_idx000343 train +1-propanol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MTKTAIVRVAMNGITGRMGYRQHLLRSILPIRDAGGFTLEDGTKVQIEPILVGRNEAKIRELAEKHKVAEWSTDLDSVVNDPTVDIIFDASMTSLRAATLKKAMLAGKHIFTEKPTAETLEEAIELARIGKQAGVTAGVVHDKLYLPGLVKLRRLVDEGFFGRILSIRGEFGYWVFEGDVQAAQRPSWNYRKEDGGGMTTDMFCHWNYVLEGIIGKVKSVNAKTATHIPTRWDEAGKEYKATADDASYGIFELETPGGDDVIGQINSSWAVRVYRDELVEFQVDGTHGSAVAGLNKCVAQQRAHTPKPVWNPDLPVTESFRDQWQEVPANAELDNGFKLQWEEFLRDVVAGREHRFGLLSAARGVQLAELGLQSNDERRTIDIPEITL train_WT_idx000344 train +nad+ OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O MASGNPYTLKWGIMATGGIAETFCKDLLCNPAIRGADDVRHEIVAVASSSSSKRAEEFLQRIDGAFDAKTYGSYPELVADPNVDIVYVATPHSHHFQNTMLALEAGKNVLCEKAFTVTAAQARKLVETAKAKKLFLMEAVWTRYFPLSIKIRELIAAGEIGTVFRTIADLSINANSEQGQALKFADSHRMVNPDLAGGATLDLGVYPLTWVFQTLYHLQPEEDKEAPTVVASSNKYTTGADENTAIICSFPRHNSIGIASTTMRADTDPEKDTIPAVRIQGSKGEIQVFFPTYRPLKYKVVKTNGEAQTVDCPIPGDPARKGSGHGMFWEADECARCLRDGKLESATLPWKESIVIMETMEEALRQGGVTYPELITTDVYDPKSPLNTGNQ train_WT_idx000345 train +nad+ OC1OC[C@@H](O)[C@H](O)[C@H]1O MASGNPYTLKWGIMATGGIAETFCKDLLCNPAIRGADDVRHEIVAVASSSSSKRAEEFLQRIDGAFDAKTYGSYPELVADPNVDIVYVATPHSHHFQNTMLALEAGKNVLCEKAFTVTAAQARKLVETAKAKKLFLMEAVWTRYFPLSIKIRELIAAGEIGTVFRTIADLSINANSEQGQALKFADSHRMVNPDLAGGATLDLGVYPLTWVFQTLYHLQPEEDKEAPTVVASSNKYTTGADENTAIICSFPRHNSIGIASTTMRADTDPEKDTIPAVRIQGSKGEIQVFFPTYRPLKYKVVKTNGEAQTVDCPIPGDPARKGSGHGMFWEADECARCLRDGKLESATLPWKESIVIMETMEEALRQGGVTYPELITTDVYDPKSPLNTGNQ train_WT_idx000346 train +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MASGNPYTLKWGIMATGGIAETFCKDLLCNPAIRGADDVRHEIVAVASSSSSKRAEEFLQRIDGAFDAKTYGSYPELVADPNVDIVYVATPHSHHFQNTMLALEAGKNVLCEKAFTVTAAQARKLVETAKAKKLFLMEAVWTRYFPLSIKIRELIAAGEIGTVFRTIADLSINANSEQGQALKFADSHRMVNPDLAGGATLDLGVYPLTWVFQTLYHLQPEEDKEAPTVVASSNKYTTGADENTAIICSFPRHNSIGIASTTMRADTDPEKDTIPAVRIQGSKGEIQVFFPTYRPLKYKVVKTNGEAQTVDCPIPGDPARKGSGHGMFWEADECARCLRDGKLESATLPWKESIVIMETMEEALRQGGVTYPELITTDVYDPKSPLNTGNQ train_WT_idx000347 train +nad+ OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MASGNPYTLKWGIMATGGIAETFCKDLLCNPAIRGADDVRHEIVAVASSSSSKRAEEFLQRIDGAFDAKTYGSYPELVADPNVDIVYVATPHSHHFQNTMLALEAGKNVLCEKAFTVTAAQARKLVETAKAKKLFLMEAVWTRYFPLSIKIRELIAAGEIGTVFRTIADLSINANSEQGQALKFADSHRMVNPDLAGGATLDLGVYPLTWVFQTLYHLQPEEDKEAPTVVASSNKYTTGADENTAIICSFPRHNSIGIASTTMRADTDPEKDTIPAVRIQGSKGEIQVFFPTYRPLKYKVVKTNGEAQTVDCPIPGDPARKGSGHGMFWEADECARCLRDGKLESATLPWKESIVIMETMEEALRQGGVTYPELITTDVYDPKSPLNTGNQ train_WT_idx000348 train +nad+ OC1OC[C@@H](O)[C@@H](O)[C@H]1O MASGNPYTLKWGIMATGGIAETFCKDLLCNPAIRGADDVRHEIVAVASSSSSKRAEEFLQRIDGAFDAKTYGSYPELVADPNVDIVYVATPHSHHFQNTMLALEAGKNVLCEKAFTVTAAQARKLVETAKAKKLFLMEAVWTRYFPLSIKIRELIAAGEIGTVFRTIADLSINANSEQGQALKFADSHRMVNPDLAGGATLDLGVYPLTWVFQTLYHLQPEEDKEAPTVVASSNKYTTGADENTAIICSFPRHNSIGIASTTMRADTDPEKDTIPAVRIQGSKGEIQVFFPTYRPLKYKVVKTNGEAQTVDCPIPGDPARKGSGHGMFWEADECARCLRDGKLESATLPWKESIVIMETMEEALRQGGVTYPELITTDVYDPKSPLNTGNQ train_WT_idx000349 train +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSSGIHVALVTGGNKGIGLAIVRDLCRLFSGDVVLTARDVTRGQAAVQQLQAEGLSPRFHQLDIDDLQSIRALRDFLRKEYGGLDVLVNNAGIAFKVADPTPFHIQAEVTMKTNFFGTRDVCTELLPLIKPQGRVVNVSSIMSVRALKSCSPELQQKFRSETITEEELVGLMNKFVEDTKKGVHQKEGWPSSAYGVTKIGVTVLSRIHARKLSEQRKGDKILLNACCPGWVRTDMAGPKATKSPEEGAETPVYLALLPPDAEGPHGQFVSEKRVEQW train_WT_idx000354 train +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSSCSRVALVTGANRGIGLAIARELCRQFSGDVVLTARDVARGQAAVQQLQAEGLSPRFHQLDIDDLQSIRALRDFLRKEYGGLNVLVNNAAVAFKSDDPMPFDIKAEMTLKTNFFATRNMCNELLPIMKPHGRVVNISSLQCLRAFENCSEDLQERFHSETLTEGDLVDLMKKFVEDTKNEVHEREGWPNSPYGVSKLGVTVLSRILARRLDEKRKADRILVNACCPGPVKTDMDGKDSIRTVEEGAETPVYLALLPPDATEPQGQLVHDKVVQNW train_WT_idx000355 train +1-pentanol CCCCCC(=O)/C=C/C=O MSSCSRVALVTGANRGIGLAIARELCRQFSGDVVLTARDVARGQAAVQQLQAEGLSPRFHQLDIDDLQSIRALRDFLRKEYGGLNVLVNNAAVAFKSDDPMPFDIKAEMTLKTNFFATRNMCNELLPIMKPHGRVVNISSLQCLRAFENCSEDLQERFHSETLTEGDLVDLMKKFVEDTKNEVHEREGWPNSPYGVSKLGVTVLSRILARRLDEKRKADRILVNACCPGPVKTDMDGKDSIRTVEEGAETPVYLALLPPDATEPQGQLVHDKVVQNW train_WT_idx000357 train +1-hexanol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKLNFTGLRALVTGAGRGIGRGTAKALHASGAKVVAVSLINEDLVSLAKECPGIEPVCVDLGDWEATEKALGRIGPVDLLVNNAAVALVQPFIQSTKEVFDRSFNVNVRSVLQVSQMVAKGMINRGVAGSIVNISSMVAYVTFPGLATYSSTKGAITMLTKAMAMELGPYKIRVNSVNPTVVLTDMGKKVSADPEFAKKLKERHPLRKFAEVEDVVNSILFLLSDSSASTSGSGILVDAGYLAS train_WT_idx000358 train +1-hexanol CC1=CC(=O)c2ccccc2C1=O MSSGIHVALVTGGNKGIGLAIVRDLCRLFSGDVVLTARDVTRGQAAVQQLQAEGLSPRFHQLDIDDLQSIRALRDFLRKEYGGLDVLVNNAGIAFKVADPTPFHIQAEVTMKTNFFGTRDVCTELLPLIKPQGRVVNVSSIMSVRALKSCSPELQQKFRSETITEEELVGLMNKFVEDTKKGVHQKEGWPSSAYGVTKIGVTVLSRIHARKLSEQRKGDKILLNACCPGWVRTDMAGPKATKSPEEGAETPVYLALLPPDAEGPHGQFVSEKRVEQW train_WT_idx000359 train +1-hexanol O=CC(=O)c1ccccc1 MSSGIHVALVTGGNKGIGLAIVRDLCRLFSGDVVLTARDVTRGQAAVQQLQAEGLSPRFHQLDIDDLQSIRALRDFLRKEYGGLDVLVNNAGIAFKVADPTPFHIQAEVTMKTNFFGTRDVCTELLPLIKPQGRVVNVSSIMSVRALKSCSPELQQKFRSETITEEELVGLMNKFVEDTKKGVHQKEGWPSSAYGVTKIGVTVLSRIHARKLSEQRKGDKILLNACCPGWVRTDMAGPKATKSPEEGAETPVYLALLPPDAEGPHGQFVSEKRVEQW train_WT_idx000360 train +cyclohexanol O=C(c1ccccc1)c1ccncc1 MSSGIHVALVTGGNKGIGLAIVRDLCRLFSGDVVLTARDVTRGQAAVQQLQAEGLSPRFHQLDIDDLQSIRALRDFLRKEYGGLDVLVNNAGIAFKVADPTPFHIQAEVTMKTNFFGTRDVCTELLPLIKPQGRVVNVSSIMSVRALKSCSPELQQKFRSETITEEELVGLMNKFVEDTKKGVHQKEGWPSSAYGVTKIGVTVLSRIHARKLSEQRKGDKILLNACCPGWVRTDMAGPKATKSPEEGAETPVYLALLPPDAEGPHGQFVSEKRVEQW train_WT_idx000361 train +cyclohexanol O=Cc1ccccc1[N+](=O)[O-] MSSGIHVALVTGGNKGIGLAIVRDLCRLFSGDVVLTARDVTRGQAAVQQLQAEGLSPRFHQLDIDDLQSIRALRDFLRKEYGGLDVLVNNAGIAFKVADPTPFHIQAEVTMKTNFFGTRDVCTELLPLIKPQGRVVNVSSIMSVRALKSCSPELQQKFRSETITEEELVGLMNKFVEDTKKGVHQKEGWPSSAYGVTKIGVTVLSRIHARKLSEQRKGDKILLNACCPGWVRTDMAGPKATKSPEEGAETPVYLALLPPDAEGPHGQFVSEKRVEQW train_WT_idx000362 train +cyclohexanol O=Cc1ccc([N+](=O)[O-])cc1 MSSGIHVALVTGGNKGIGLAIVRDLCRLFSGDVVLTARDVTRGQAAVQQLQAEGLSPRFHQLDIDDLQSIRALRDFLRKEYGGLDVLVNNAGIAFKVADPTPFHIQAEVTMKTNFFGTRDVCTELLPLIKPQGRVVNVSSIMSVRALKSCSPELQQKFRSETITEEELVGLMNKFVEDTKKGVHQKEGWPSSAYGVTKIGVTVLSRIHARKLSEQRKGDKILLNACCPGWVRTDMAGPKATKSPEEGAETPVYLALLPPDAEGPHGQFVSEKRVEQW train_WT_idx000363 train +cyclohexanol CCCCC[C@H](O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O MSSGIHVALVTGGNKGIGLAIVRDLCRLFSGDVVLTARDVTRGQAAVQQLQAEGLSPRFHQLDIDDLQSIRALRDFLRKEYGGLDVLVNNAGIAFKVADPTPFHIQAEVTMKTNFFGTRDVCTELLPLIKPQGRVVNVSSIMSVRALKSCSPELQQKFRSETITEEELVGLMNKFVEDTKKGVHQKEGWPSSAYGVTKIGVTVLSRIHARKLSEQRKGDKILLNACCPGWVRTDMAGPKATKSPEEGAETPVYLALLPPDAEGPHGQFVSEKRVEQW train_WT_idx000364 train +cyclohexanol CC1=CC(=O)c2ccccc2C1=O MSSCSRVALVTGANRGIGLAIARELCRQFSGDVVLTARDVARGQAAVQQLQAEGLSPRFHQLDIDDLQSIRALRDFLRKEYGGLNVLVNNAAVAFKSDDPMPFDIKAEMTLKTNFFATRNMCNELLPIMKPHGRVVNISSLQCLRAFENCSEDLQERFHSETLTEGDLVDLMKKFVEDTKNEVHEREGWPNSPYGVSKLGVTVLSRILARRLDEKRKADRILVNACCPGPVKTDMDGKDSIRTVEEGAETPVYLALLPPDATEPQGQLVHDKVVQNW train_WT_idx000365 train +cyclohexanol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MKLNFSGLRALVTGAGKGIGRDTVKALHASGAKVVAVTRTNSDLVSLAKECPGIEPVCVDLGDWDATEKALGGIGPVDLLVNNAALVIMQPFLEVTKEAFDRSFSVNLRSVFQVSQMVARDMINRGVPGSIVNVSSMVAHVTFPNLITYSSTKGAMTMLTKAMAMELGPHKIRVNSVNPTVVLTDMGKKVSADPEFARKLKERHPLRKFAEVEDVVNSILFLLSDRSASTSGGGILVDAGYLAS train_WT_idx000366 train +methanol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKLNFSGLRALVTGAGKGIGRDTVKALHASGAKVVAVTRTNSDLVSLAKECPGIEPVCVDLGDWDATEKALGGIGPVDLLVNNAALVIMQPFLEVTKEAFDRSFSVNLRSVFQVSQMVARDMINRGVPGSIVNVSSMVAHVTFPNLITYSSTKGAMTMLTKAMAMELGPHKIRVNSVNPTVVLTDMGKKVSADPEFARKLKERHPLRKFAEVEDVVNSILFLLSDRSASTSGGGILVDAGYLAS train_WT_idx000367 train +methanol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKLNFSGLRALVTGAGKGIGRDTVKALHASGAKVVAVTRTNSDLVSLAKECPGIEPVCVDLGDWDATEKALGGIGPVDLLVNNAALVIMQPFLEVTKEAFDRSFSVNLRSVFQVSQMVARDMINRGVPGSIVNVSSMVAHVTFPNLITYSSTKGAMTMLTKAMAMELGPHKIRVNSVNPTVVLTDMGKKVSADPEFARKLKERHPLRKFAEVEDVVNSILFLLSDRSASTSGGGILVDAGYLAS train_WT_idx000368 train +methanol Cc1cc(O)c2ccccc2c1O MSSGIHVALVTGGNKGIGLAIVRDLCRLFSGDVVLTARDVTRGQAAVQQLQAEGLSPRFHQLDIDDLQSIRALRDFLRKEYGGLDVLVNNAGIAFKVADPTPFHIQAEVTMKTNFFGTRDVCTELLPLIKPQGRVVNVSSIMSVRALKSCSPELQQKFRSETITEEELVGLMNKFVEDTKKGVHQKEGWPSSAYGVTKIGVTVLSRIHARKLSEQRKGDKILLNACCPGWVRTDMAGPKATKSPEEGAETPVYLALLPPDAEGPHGQFVSEKRVEQW train_WT_idx000369 train +methanol COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 MSSGIHVALVTGGNKGIGLAIVRDLCRLFSGDVVLTARDVTRGQAAVQQLQAEGLSPRFHQLDIDDLQSIRALRDFLRKEYGGLDVLVNNAGIAFKVADPTPFHIQAEVTMKTNFFGTRDVCTELLPLIKPQGRVVNVSSIMSVRALKSCSPELQQKFRSETITEEELVGLMNKFVEDTKKGVHQKEGWPSSAYGVTKIGVTVLSRIHARKLSEQRKGDKILLNACCPGWVRTDMAGPKATKSPEEGAETPVYLALLPPDAEGPHGQFVSEKRVEQW train_WT_idx000370 train +methanol O=C(c1ccccc1)c1ccncc1 MSSCSRVALVTGANRGIGLAIARELCRQFSGDVVLTARDVARGQAAVQQLQAEGLSPRFHQLDIDDLQSIRALRDFLRKEYGGLNVLVNNAAVAFKSDDPMPFDIKAEMTLKTNFFATRNMCNELLPIMKPHGRVVNISSLQCLRAFENCSEDLQERFHSETLTEGDLVDLMKKFVEDTKNEVHEREGWPNSPYGVSKLGVTVLSRILARRLDEKRKADRILVNACCPGPVKTDMDGKDSIRTVEEGAETPVYLALLPPDATEPQGQLVHDKVVQNW train_WT_idx000371 train +methanol COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(=O)CO)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 MSSGIHVALVTGGNKGIGLAIVRDLCRLFSGDVVLTARDVTRGQAAVQQLQAEGLSPRFHQLDIDDLQSIRALRDFLRKEYGGLDVLVNNAGIAFKVADPTPFHIQAEVTMKTNFFGTRDVCTELLPLIKPQGRVVNVSSIMSVRALKSCSPELQQKFRSETITEEELVGLMNKFVEDTKKGVHQKEGWPSSAYGVTKIGVTVLSRIHARKLSEQRKGDKILLNACCPGWVRTDMAGPKATKSPEEGAETPVYLALLPPDAEGPHGQFVSEKRVEQW train_WT_idx000372 train +methanol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MPSNCRRFEGKVAIVTAATKGIGLAIAERLLDEGASVVIGSRNQKNVDEAIEYLKNKGLTKVAGIAGHIASTDDQKKLVDFTLQKFGKINILVNNHGINPAFGHILEVSDQVWDKLFEVNVKAGFQMTKLVHPHIAKEGGGAIIFNASYSAYKSPPGIAAYGVTKTTLVGLTRALAMGLAKDNIRVNGIAPGVIKTKMSQVLWDGGEDAEKELTDIQEIALGRLGVPDDCAGTVAYLASDDSSYITGEMIIIAGGVQARL train_WT_idx000373 train +methanol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MDPKSQRVKFNDGHFIPVLGFGTYAPEEVPKSEALEATKFAIEVGFRHVDSAHLYQNEEQVGQAIRSKIADGTVKREDIFYTSKLWCNSLQPELVRPALEKSLQNLQLDYVDLYIIHSPVSLKPGNKFVPKDESGKLIFDSVDLCHTWEALEKCKDAGLTKSIGVSNFNHKQLEKILNKPGLKYKPVCNQVECHPYLNQSKLLEFCKSHDIVLVAYAALGAQLLSEWVNSNNPVLLEDPVLCAIAKKHKQTPALVALRYQVQRGVVVLAKSFNKKRIKENMQVFDFELTPEDMKAIDGLNRNTRYYDFQQGIGHPEYPFSEEY train_WT_idx000374 train +methanol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MDSKHQCVKLNDGHFMPVLGFGTYAPPEVPRSKALEVTKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSTFHRPELVRPALENSLKKAQLDYVDLYLIHSPMSLKPGEELSPTDENGKVIFDIVDLCTTWEAMEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNRSKLLDFCKSKDIVLVAYSALGSQRDKRWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTAEDMKAIDGLDRNLHYFNSDSFASHPNYPYSDEY train_WT_idx000376 train +methanol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MALTQSLKLSNGVMMPVLGFGMWKLQDGNEAETATMWAIKSGYRHIDTAAIYKNEESAGRAIASCGVPREELFVTTKLWNSDQGYESTLSAFEKSIKKLGLEYVDLYLIHWPGKDKFIDTWKAFEKLYADKKVRAIGVSNFHEHHIEELLKHCKVAPMVNQIELHPLLNQKALCEYCKSKNIAVTAWSPLGQGHLVEDARLKAIGGKYGKTAAQVMLRWEIQAGVITIPKSGNEARIKENGNIFDFELTAEDIQVIDGMNAGHRYGPDPEVFMNDF train_WT_idx000377 train +methanol Nc1c(O)nc(O)nc1N[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O MQDEYYMARALKLAQRGRFTTHPNPNVGCVIVKDGEIVGEGYHQRAGEPHAEVHALRMAGEKAKGATAYVTLEPCSHHGRTPPCCDALIAAGVARVVASMQDPNPQVAGRGLYRLQQAGIDVSHGLMMSEAEQLNKGFLKRMRTGFPYIQLKLGASLDGRTAMASGESQWITSPQARRDVQLLRAQSHAILTSSATVLADDPALTVRWSELDEQTQALYPQQNLRQPIRIVIDSQNRVTPVHRIVQQPGETWFARTQEDSREWPETVRTLLIPEHKGHLDLVVLMMQLGKQQINSIWVEAGPTLAGALLQAGLVDELIVYIAPKLLGSDARGLCTLPGLEKLADAPQFKFKEIRHVGPDVCLHLVGA train_WT_idx000378 train +methanol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MQDEYYMARALKLAQRGRFTTHPNPNVGCVIVKDGEIVGEGYHQRAGEPHAEVHALRMAGEKAKGATAYVTLEPCSHHGRTPPCCDALIAAGVARVVASMQDPNPQVAGRGLYRLQQAGIDVSHGLMMSEAEQLNKGFLKRMRTGFPYIQLKLGASLDGRTAMASGESQWITSPQARRDVQLLRAQSHAILTSSATVLADDPALTVRWSELDEQTQALYPQQNLRQPIRIVIDSQNRVTPVHRIVQQPGETWFARTQEDSREWPETVRTLLIPEHKGHLDLVVLMMQLGKQQINSIWVEAGPTLAGALLQAGLVDELIVYIAPKLLGSDARGLCTLPGLEKLADAPQFKFKEIRHVGPDVCLHLVGA train_WT_idx000379 train +methanol COc1cc(/C=C/C=O)ccc1O MGSLAAEKTVTGWAARDASGHLTPYNYTLRKTGPEDVVVKVLYCGICHTDIHQAKNHLGASKYPMVPGHEVVGEVVEVGPEVTKYSAGDVVGVGVIVGCCRECHPCKANVEQYCNKRIWSYNDVYTDGRPTQGGFASAMVVDQKFVVKIPAGLAPEQAAPLLCAGLTVYSPLKHFGLMSPGLRGGVLGLGGVGHMGVKVAKSMGHHVTVISSSARKRGEAMDDLGADAYLVSSDAAAMAAAGDSLDYIIDTVPVHHPLEPYLALLKLDGKLILMGVINQPLSFISPMVMLGRKAITGSFIGSMAETEEVLNFCVDKGLTSQIEVVKMDYVNQALERLERNDVRYRFVVDVAGSNIDDADAPPA train_WT_idx000380 train +methanol COc1cc(/C=C/C=O)cc(OC)c1O MGSLAAEKTVTGWAARDASGHLTPYNYTLRKTGPEDVVVKVLYCGICHTDIHQAKNHLGASKYPMVPGHEVVGEVVEVGPEVTKYSAGDVVGVGVIVGCCRECHPCKANVEQYCNKRIWSYNDVYTDGRPTQGGFASAMVVDQKFVVKIPAGLAPEQAAPLLCAGLTVYSPLKHFGLMSPGLRGGVLGLGGVGHMGVKVAKSMGHHVTVISSSARKRGEAMDDLGADAYLVSSDAAAMAAAGDSLDYIIDTVPVHHPLEPYLALLKLDGKLILMGVINQPLSFISPMVMLGRKAITGSFIGSMAETEEVLNFCVDKGLTSQIEVVKMDYVNQALERLERNDVRYRFVVDVAGSNIDDADAPPA train_WT_idx000381 train +methanol COc1cc(/C=C/CO)cc(OC)c1O MSKSPEEEHPVKAFGWAARDQSGHLSPFNFSRRATGEEDVRFKVLYCGVCHSDLHSIKNDWGFSMYPLVPGHEIVGEVTEVGSKVKKVNVGDKVGVGCLVGACHSCESCANDLENYCPKMILTYASIYHDGTITYGGYSDHMVANERYIIRFPDNMPLDGGAPLLCAGITVYSPLKYFGLDEPGKHIGIVGLGGLGHVAVKFAKAFGSKVTVISTSPSKKEEALKNFGADSFLVSRDQEQMQAAAGTLDGIIDTVSAVHPLLPLFGLLKSHGKLILVGAPEKPLELPAFSLIAGRKIVAGSGIGGMKETQEMIDFAAKHNITADIEVISTDYLNTAMERLAKNDVRYRFVIDVGNTLAATKP train_WT_idx000382 train +methanol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MGSVEAGEKKALGWAARDPSGVLSPYSYTLRSTGADDVYIKVICCGICHTDIHQIKNDLGMSNYPMVPGHEVVGEVLEVGSDVSKFTVGDVVGVGVVVGCCGSCKPCSSELEQYCNKRIWSYNDVYTDGKPTQGGFADTMIVNQKFVVKIPEGMAVEQAAPLLCAGVTVYSPLSHFGLMASGLKGGILGLGGVGHMGVKIAKAMGHHVTVISSSDKKKEEAIEHLGADDYVVSSDPAEMQRLADSLDYIIDTVPVFHPLDPYLACLKLDGKLILMGVINTPLQFVTPLVILGRKVISGSFIGSIKETEEVLAFCKEKGLTSTIETVKIDELNIAFERLRKNDVRYRFVVDVAGSNLVEEAATTTN train_WT_idx000383 train +methanol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MGIMEAERKTTGWAARDPSGILSPYTYTLRETGPEDVNIRIICCGICHTDLHQTKNDLGMSNYPMVPGHEVVGEVVEVGSDVSKFTVGDIVGVGCLVGCCGGCSPCERDLEQYCPKKIWSYNDVYINGQPTQGGFAKATVVHQKFVVKIPEGMAVEQAAPLLCAGVTVYSPLSHFGLKQPGLRGGILGLGGVGHMGVKIAKAMGHHVTVISSSNKKREEALQDLGADDYVIGSDQAKMSELADSLDYVIDTVPVHHALEPYLSLLKLDGKLILMGVINNPLQFLTPLLMLGRKVITGSFIGSMKETEEMLEFCKEKGLSSIIEVVKMDYVNTAFERLEKNDVRYRFVVDVEGSNLDA train_WT_idx000384 train +glycol COc1cc(/C=C/C=O)cc(O)c1O MGIMEAERKTTGWAARDPSGILSPYTYTLRETGPEDVNIRIICCGICHTDLHQTKNDLGMSNYPMVPGHEVVGEVVEVGSDVSKFTVGDIVGVGCLVGCCGGCSPCERDLEQYCPKKIWSYNDVYINGQPTQGGFAKATVVHQKFVVKIPEGMAVEQAAPLLCAGVTVYSPLSHFGLKQPGLRGGILGLGGVGHMGVKIAKAMGHHVTVISSSNKKREEALQDLGADDYVIGSDQAKMSELADSLDYVIDTVPVHHALEPYLSLLKLDGKLILMGVINNPLQFLTPLLMLGRKVITGSFIGSMKETEEMLEFCKEKGLSSIIEVVKMDYVNTAFERLEKNDVRYRFVVDVEGSNLDA train_WT_idx000385 train +glycol O=C/C=C/c1ccc(O)cc1 MVDQNKAFGWAANDESGVLSPFHFSRRENGENDVTVKILFCGVCHSDLHTIKNHWGFSRYPIIPGHEIVGIATKVGKNVTKFKEGDRVGVGVIIGSCQSCESCNQDLENYCPKVVFTYNSRSSDGTSRNQGGYSDVIVVDHRFVLSIPDGLPSDSGAPLLCAGITVYSPMKYYGMTKESGKRLGVNGLGGLGHIAVKIGKAFGLRVTVISRSSEKEREAIDRLGADSFLVTTDSQKMKEAVGTMDFIIDTVSAEHALLPLFSLLKVNGKLVALGLPEKPLDLPIFSLVLGRKMVGGSQIGGMKETQEMLEFCAKHKIVSDIELIKMSDINSAMDRLAKSDVRYRFVIDVANSLLPESSAEILTEQVDHGVSITSRF train_WT_idx000386 train +glycol O=C/C=C/c1ccc(O)c(O)c1 MVDQNKAFGWAANDESGVLSPFHFSRRENGENDVTVKILFCGVCHSDLHTIKNHWGFSRYPIIPGHEIVGIATKVGKNVTKFKEGDRVGVGVIIGSCQSCESCNQDLENYCPKVVFTYNSRSSDGTSRNQGGYSDVIVVDHRFVLSIPDGLPSDSGAPLLCAGITVYSPMKYYGMTKESGKRLGVNGLGGLGHIAVKIGKAFGLRVTVISRSSEKEREAIDRLGADSFLVTTDSQKMKEAVGTMDFIIDTVSAEHALLPLFSLLKVNGKLVALGLPEKPLDLPIFSLVLGRKMVGGSQIGGMKETQEMLEFCAKHKIVSDIELIKMSDINSAMDRLAKSDVRYRFVIDVANSLLPESSAEILTEQVDHGVSITSRF train_WT_idx000387 train +glycol COc1cc(/C=C/C=O)ccc1O MVDQNKAFGWAANDESGVLSPFHFSRRENGENDVTVKILFCGVCHSDLHTIKNHWGFSRYPIIPGHEIVGIATKVGKNVTKFKEGDRVGVGVIIGSCQSCESCNQDLENYCPKVVFTYNSRSSDGTSRNQGGYSDVIVVDHRFVLSIPDGLPSDSGAPLLCAGITVYSPMKYYGMTKESGKRLGVNGLGGLGHIAVKIGKAFGLRVTVISRSSEKEREAIDRLGADSFLVTTDSQKMKEAVGTMDFIIDTVSAEHALLPLFSLLKVNGKLVALGLPEKPLDLPIFSLVLGRKMVGGSQIGGMKETQEMLEFCAKHKIVSDIELIKMSDINSAMDRLAKSDVRYRFVIDVANSLLPESSAEILTEQVDHGVSITSRF train_WT_idx000388 train +glycol O=C/C=C/c1ccc(O)c(O)c1 MVDQNRAFGWAANDESGVLSPFHFSRRENGENDVTVKILFCGVCHSDLHTIKNHWGFSRYPIIPGHEIVGIATKVGKNVTKFKEGDRVGVGVIIGSCQSCESCNQDLENYCPKVVFTYNSRSSDGTRNQGGYSDVIVVDHRFVLSIPDGLPSDSGAPLLCAGITVYSPMKYYGMTKESGKRLGVNGLGGLGHIAVKIGKAFGLRVTVISRSSEKEREAIDRLGADSFLVTTDSQKMKEAVGTMDFIIDTVSAEHALLPLFSLLKVSGKLVALGLLEKPLDLPIFPLVLGRKMVGGSQIGGMKETQEMLEFCAKHKIVSDIELIKMSDINSAMDRLVKSDVRYRFVIDVANSLLPESSAEILTEHVDHGVSITSRF train_WT_idx000389 train +glycol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MVDQNRAFGWAANDESGVLSPFHFSRRENGENDVTVKILFCGVCHSDLHTIKNHWGFSRYPIIPGHEIVGIATKVGKNVTKFKEGDRVGVGVIIGSCQSCESCNQDLENYCPKVVFTYNSRSSDGTRNQGGYSDVIVVDHRFVLSIPDGLPSDSGAPLLCAGITVYSPMKYYGMTKESGKRLGVNGLGGLGHIAVKIGKAFGLRVTVISRSSEKEREAIDRLGADSFLVTTDSQKMKEAVGTMDFIIDTVSAEHALLPLFSLLKVSGKLVALGLLEKPLDLPIFPLVLGRKMVGGSQIGGMKETQEMLEFCAKHKIVSDIELIKMSDINSAMDRLVKSDVRYRFVIDVANSLLPESSAEILTEHVDHGVSITSRF train_WT_idx000390 train +glycol O=C/C=C/c1ccc(O)c(O)c1 MGKVLEKEAFGLAAKDESGILSPFSFSRRATGEKDVRFKVLFCGICHTDLSMAKNEWGLTTYPLVPGHEIVGVVTEVGAKVKKFNAGDKVGVGYMAGSCRSCDSCNDGDENYCPKMILTSGAKNFDDTMTHGGYSDHMVCAEDFIIRIPDNLPLDGAAPLLCAGVTVYSPMKYHGLDKPGMHIGVVGLGGLGHVAVKFAKAMGTKVTVISTSERKRDEAVTRLGADAFLVSRDPKQMKDAMGTMDGIIDTVSATHPLLPLLGLLKNKGKLVMVGAPAEPLELPVFPLIFGRKMVVGSMVGGIKETQEMVDLAGKHNITADIELISADYVNTAMERLAKADVKYRFVIDVANTMKPTP train_WT_idx000392 train +glycol COc1cc(/C=C/C=O)ccc1O MGKVLEKEAFGLAAKDESGILSPFSFSRRATGEKDVRFKVLFCGICHTDLSMAKNEWGLTTYPLVPGHEIVGVVTEVGAKVKKFNAGDKVGVGYMAGSCRSCDSCNDGDENYCPKMILTSGAKNFDDTMTHGGYSDHMVCAEDFIIRIPDNLPLDGAAPLLCAGVTVYSPMKYHGLDKPGMHIGVVGLGGLGHVAVKFAKAMGTKVTVISTSERKRDEAVTRLGADAFLVSRDPKQMKDAMGTMDGIIDTVSATHPLLPLLGLLKNKGKLVMVGAPAEPLELPVFPLIFGRKMVVGSMVGGIKETQEMVDLAGKHNITADIELISADYVNTAMERLAKADVKYRFVIDVANTMKPTP train_WT_idx000393 train +glycol O=Cc1ccncc1 MAASCVLLHTGQKMPLIGLGTWKSEPGQVKAAIKYALTVGYRHIDCAAIYGNELEIGEALQETVGPGKAVPREELFVTSKLWNTKHHPEDVEPALRKTLADLQLEYLDLYLMHWPYAFERGDNPFPKNADGTIRYDATHYKDTWKALEALVAKGLVRALGLSNFSSRQIDDVLSVASVRPAVLQVECHPYLAQNELIAHCQARGLEVTAYSPLGSSDRAWRDPNEPVLLEEPVVQALAEKYNRSPAQILLRWQVQRKVICIPKSVTPSRILQNIQVFDFTFSPEEMKQLDALNKNLRFIVPMLTVDGKRVPRDAGHPLYPFNDPY train_WT_idx000395 train +glycol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAASCVLLHTGQKMPLIGLGTWKSEPGQVKAAIKYALTVGYRHIDCAAIYGNELEIGEALQETVGPGKAVPREELFVTSKLWNTKHHPEDVEPALRKTLADLQLEYLDLYLMHWPYAFERGDNPFPKNADGTIRYDATHYKDTWKALEALVAKGLVRALGLSNFSSRQIDDVLSVASVRPAVLQVECHPYLAQNELIAHCQARGLEVTAYSPLGSSDRAWRDPNEPVLLEEPVVQALAEKYNRSPAQILLRWQVQRKVICIPKSVTPSRILQNIQVFDFTFSPEEMKQLDALNKNLRFIVPMLTVDGKRVPRDAGHPLYPFNDPY train_WT_idx000396 train +glycol O=Cc1ccc(C(=O)O)cc1 MAASCVLLHTGQKMPLIGLGTWKSEPGQVKAAIKYALTVGYRHIDCAAIYGNELEIGEALQETVGPGKAVPREELFVTSKLWNTKHHPEDVEPALRKTLADLQLEYLDLYLMHWPYAFERGDNPFPKNADGTIRYDATHYKDTWKALEALVAKGLVRALGLSNFSSRQIDDVLSVASVRPAVLQVECHPYLAQNELIAHCQARGLEVTAYSPLGSSDRAWRDPNEPVLLEEPVVQALAEKYNRSPAQILLRWQVQRKVICIPKSVTPSRILQNIQVFDFTFSPEEMKQLDALNKNLRFIVPMLTVDGKRVPRDAGHPLYPFNDPY train_WT_idx000397 train +glycol O=C[C@H](O)CO MAASCVLLHTGQKMPLIGLGTWKSEPGQVKAAIKYALTVGYRHIDCAAIYGNELEIGEALQETVGPGKAVPREELFVTSKLWNTKHHPEDVEPALRKTLADLQLEYLDLYLMHWPYAFERGDNPFPKNADGTIRYDATHYKDTWKALEALVAKGLVRALGLSNFSSRQIDDVLSVASVRPAVLQVECHPYLAQNELIAHCQARGLEVTAYSPLGSSDRAWRDPNEPVLLEEPVVQALAEKYNRSPAQILLRWQVQRKVICIPKSVTPSRILQNIQVFDFTFSPEEMKQLDALNKNLRFIVPMLTVDGKRVPRDAGHPLYPFNDPY train_WT_idx000398 train +glycol O=C(O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MAASCVLLHTGQKMPLIGLGTWKSEPGQVKAAIKYALTVGYRHIDCAAIYGNELEIGEALQETVGPGKAVPREELFVTSKLWNTKHHPEDVEPALRKTLADLQLEYLDLYLMHWPYAFERGDNPFPKNADGTIRYDATHYKDTWKALEALVAKGLVRALGLSNFSSRQIDDVLSVASVRPAVLQVECHPYLAQNELIAHCQARGLEVTAYSPLGSSDRAWRDPNEPVLLEEPVVQALAEKYNRSPAQILLRWQVQRKVICIPKSVTPSRILQNIQVFDFTFSPEEMKQLDALNKNLRFIVPMLTVDGKRVPRDAGHPLYPFNDPY train_WT_idx000399 train +glycol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAASCVLLHTGQKMPLIGLGTWKSEPGQVKAAIKYALTVGYRHIDCAAIYGNELEIGEALQETVGPGKAVPREELFVTSKLWNTKHHPEDVEPALRKTLADLQLEYLDLYLMHWPYAFERGDNPFPKNADGTIRYDATHYKDTWKALEALVAKGLVRALGLSNFSSRQIDDVLSVASVRPAVLQVECHPYLAQNELIAHCQARGLEVTAYSPLGSSDRAWRDPNEPVLLEEPVVQALAEKYNRSPAQILLRWQVQRKVICIPKSVTPSRILQNIQVFDFTFSPEEMKQLDALNKNLRFIVPMLTVDGKRVPRDAGHPLYPFNDPY train_WT_idx000400 train +glycol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAASCVLLHTGQKMPLIGLGTWKSEPGQVKAAVKYALSVGYRHIDCAAIYGNEPEIGEALKEDVGPGKAVPREELFVTSKLWNTKHHPEDVEPALRKTLADLQLEYLDLYLMHWPYAFERGDNPFPKNADGTICYDSTHYKETWKALEALVAKGLVQALGLSNFNSRQIDDILSVASVRPAVLQVECHPYLAQNELIAHCQARGLEVTAYSPLGSSDRAWRDPDEPVLLEEPVVLALAEKYGRSPAQILLRWQVQRKVICIPKSITPSRILQNIKVFDFTFSPEEMKQLNALNKNWRYIVPMLTVDGKRVPRDAGHPLYPFNDPY train_WT_idx000402 train +glycol O=C(CO)CO MAASCVLLHTGQKMPLIGLGTWKSEPGQVKAAVKYALSVGYRHIDCAAIYGNEPEIGEALKEDVGPGKAVPREELFVTSKLWNTKHHPEDVEPALRKTLADLQLEYLDLYLMHWPYAFERGDNPFPKNADGTICYDSTHYKETWKALEALVAKGLVQALGLSNFNSRQIDDILSVASVRPAVLQVECHPYLAQNELIAHCQARGLEVTAYSPLGSSDRAWRDPDEPVLLEEPVVLALAEKYGRSPAQILLRWQVQRKVICIPKSITPSRILQNIKVFDFTFSPEEMKQLNALNKNWRYIVPMLTVDGKRVPRDAGHPLYPFNDPY train_WT_idx000403 train +16-hydroxyhexadecanoic acid O=CC(O)COP(=O)(O)O MAASCVLLHTGQKMPLIGLGTWKSEPGQVKAAVKYALSVGYRHIDCAAIYGNEPEIGEALKEDVGPGKAVPREELFVTSKLWNTKHHPEDVEPALRKTLADLQLEYLDLYLMHWPYAFERGDNPFPKNADGTICYDSTHYKETWKALEALVAKGLVQALGLSNFNSRQIDDILSVASVRPAVLQVECHPYLAQNELIAHCQARGLEVTAYSPLGSSDRAWRDPDEPVLLEEPVVLALAEKYGRSPAQILLRWQVQRKVICIPKSITPSRILQNIKVFDFTFSPEEMKQLNALNKNWRYIVPMLTVDGKRVPRDAGHPLYPFNDPY train_WT_idx000405 train +16-hydroxyhexadecanoic acid O=Cc1ccc([N+](=O)[O-])cc1 MAASCVLLHTGQKMPLIGLGTWKSEPGQVKAAVKYALSVGYRHIDCAAIYGNEPEIGEALKEDVGPGKAVPREELFVTSKLWNTKHHPEDVEPALRKTLADLQLEYLDLYLMHWPYAFERGDNPFPKNADGTICYDSTHYKETWKALEALVAKGLVQALGLSNFNSRQIDDILSVASVRPAVLQVECHPYLAQNELIAHCQARGLEVTAYSPLGSSDRAWRDPDEPVLLEEPVVLALAEKYGRSPAQILLRWQVQRKVICIPKSITPSRILQNIKVFDFTFSPEEMKQLNALNKNWRYIVPMLTVDGKRVPRDAGHPLYPFNDPY train_WT_idx000406 train +16-hydroxyhexadecanoic acid O=CCCC(=O)O MAASCVLLHTGQKMPLIGLGTWKSEPGQVKAAVKYALSVGYRHIDCAAIYGNEPEIGEALKEDVGPGKAVPREELFVTSKLWNTKHHPEDVEPALRKTLADLQLEYLDLYLMHWPYAFERGDNPFPKNADGTICYDSTHYKETWKALEALVAKGLVQALGLSNFNSRQIDDILSVASVRPAVLQVECHPYLAQNELIAHCQARGLEVTAYSPLGSSDRAWRDPDEPVLLEEPVVLALAEKYGRSPAQILLRWQVQRKVICIPKSITPSRILQNIKVFDFTFSPEEMKQLNALNKNWRYIVPMLTVDGKRVPRDAGHPLYPFNDPY train_WT_idx000407 train +16-hydroxyhexadecanoic acid N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MLSAASRVVSRAAVHCALRSPPPEARALAMSRPPPPRVASVLGTMEMGRRMDAPASAAAVRAFLERGHTELDTAFMYSDGQSETILGGLGLGLGGGDCRVKIATKANPWDGKSLKPDSVRSQLETSLKRLQCPQVDLFYLHAPDHGTPVEETLHACQRLHQEGKFVELGLSNYASWEVAEICTLCKSNGWILPTVYQGMYNATTRQVETELFPCLRHFGLRFYAYNPLAGGLLTGKYKYEDKDGKQPVGRFFGNSWAETYRNRFWKEHHFEAIALVEKALQAAYGASAPSVTSAALRWMYHHSQLQGAHGDAVILGMSSLEQLEQNLAATEEGPLEPAVVDAFNQAWHLVAHECPNYFR train_WT_idx000409 train +16-hydroxyhexadecanoic acid O=Cc1ccc([N+](=O)[O-])cc1 MLSAASRVVSRAAVHCALRSPPPEARALAMSRPPPPRVASVLGTMEMGRRMDAPASAAAVRAFLERGHTELDTAFMYSDGQSETILGGLGLGLGGGDCRVKIATKANPWDGKSLKPDSVRSQLETSLKRLQCPQVDLFYLHAPDHGTPVEETLHACQRLHQEGKFVELGLSNYASWEVAEICTLCKSNGWILPTVYQGMYNATTRQVETELFPCLRHFGLRFYAYNPLAGGLLTGKYKYEDKDGKQPVGRFFGNSWAETYRNRFWKEHHFEAIALVEKALQAAYGASAPSVTSAALRWMYHHSQLQGAHGDAVILGMSSLEQLEQNLAATEEGPLEPAVVDAFNQAWHLVAHECPNYFR train_WT_idx000410 train +16-hydroxyhexadecanoic acid O=Cc1ccccn1 MLSAASRVVSRAAVHCALRSPPPEARALAMSRPPPPRVASVLGTMEMGRRMDAPASAAAVRAFLERGHTELDTAFMYSDGQSETILGGLGLGLGGGDCRVKIATKANPWDGKSLKPDSVRSQLETSLKRLQCPQVDLFYLHAPDHGTPVEETLHACQRLHQEGKFVELGLSNYASWEVAEICTLCKSNGWILPTVYQGMYNATTRQVETELFPCLRHFGLRFYAYNPLAGGLLTGKYKYEDKDGKQPVGRFFGNSWAETYRNRFWKEHHFEAIALVEKALQAAYGASAPSVTSAALRWMYHHSQLQGAHGDAVILGMSSLEQLEQNLAATEEGPLEPAVVDAFNQAWHLVAHECPNYFR train_WT_idx000411 train +16-hydroxyhexadecanoic acid O=Cc1ccc(C(=O)O)cc1 MAASCVLLHTGQKMPLIGLGTWKSEPGQVKAAVKYALSVGYRHIDCAAIYGNEPEIGEALKEDVGPGKAVPREELFVTSKLWNTKHHPEDVEPALRKTLADLQLEYLDLYLMHWPYAFERGDNPFPKNADGTICYDSTHYKETWKALEALVAKGLVQALGLSNFNSRQIDDILSVASVRPAVLQVECHPYLAQNELIAHCQARGLEVTAYSPLGSSDRAWRDPDEPVLLEEPVVLALAEKYGRSPAQILLRWQVQRKVICIPKSITPSRILQNIKVFDFTFSPEEMKQLNALNKNWRYIVPMLTVDGKRVPRDAGHPLYPFNDPY train_WT_idx000412 train +16-hydroxyhexadecanoic acid O=Cc1ccccc1[N+](=O)[O-] MAASCVLLHTGQKMPLIGLGTWKSEPGQVKAAVKYALSVGYRHIDCAAIYGNEPEIGEALKEDVGPGKAVPREELFVTSKLWNTKHHPEDVEPALRKTLADLQLEYLDLYLMHWPYAFERGDNPFPKNADGTICYDSTHYKETWKALEALVAKGLVQALGLSNFNSRQIDDILSVASVRPAVLQVECHPYLAQNELIAHCQARGLEVTAYSPLGSSDRAWRDPDEPVLLEEPVVLALAEKYGRSPAQILLRWQVQRKVICIPKSITPSRILQNIKVFDFTFSPEEMKQLNALNKNWRYIVPMLTVDGKRVPRDAGHPLYPFNDPY train_WT_idx000413 train +16-hydroxyhexadecanoic acid C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC(=O)C2=O MAASCVLLHTGQKMPLIGLGTWKSEPGQVKAAVKYALSVGYRHIDCAAIYGNEPEIGEALKEDVGPGKAVPREELFVTSKLWNTKHHPEDVEPALRKTLADLQLEYLDLYLMHWPYAFERGDNPFPKNADGTICYDSTHYKETWKALEALVAKGLVQALGLSNFNSRQIDDILSVASVRPAVLQVECHPYLAQNELIAHCQARGLEVTAYSPLGSSDRAWRDPDEPVLLEEPVVLALAEKYGRSPAQILLRWQVQRKVICIPKSITPSRILQNIKVFDFTFSPEEMKQLNALNKNWRYIVPMLTVDGKRVPRDAGHPLYPFNDPY train_WT_idx000414 train +16-hydroxyhexadecanoic acid N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MNNFNLHTPTRILFGKGAIAGLREQIPHDARVLITYGGGSVKKTGVLDQVLDALKGMDVLEFGGIEPNPAYETLMNAVKLVREQKVTFLLAVGGGSVLDGTKFIAAAANYPENIDPWHILQTGGKEIKSAIPMGCVLTLPATGSESNAGAVISRKTTGDKQAFHSAHVQPVFAVLDPVYTYTLPPRQVANGVVDAFVHTVEQYVTKPVDAKIQDRFAEGILLTLIEDGPKALKEPENYDVRANVMWAATQALNGLIGAGVPQDWATHMLGHELTAMHGLDHAQTLAIVLPALWNEKRDTKRAKLLQYAERVWNITEGSDDERIDAAIAATRNFFEQLGVPTHLSDYGLDGSSIPALLKKLEEHGMTQLGENHDITLDVSRRIYEAAR train_WT_idx000415 train +16-hydroxyhexadecanoic acid CCCCO MNNFNLHTPTRILFGKGAIAGLREQIPHDARVLITYGGGSVKKTGVLDQVLDALKGMDVLEFGGIEPNPAYETLMNAVKLVREQKVTFLLAVGGGSVLDGTKFIAAAANYPENIDPWHILQTGGKEIKSAIPMGCVLTLPATGSESNAGAVISRKTTGDKQAFHSAHVQPVFAVLDPVYTYTLPPRQVANGVVDAFVHTVEQYVTKPVDAKIQDRFAEGILLTLIEDGPKALKEPENYDVRANVMWAATQALNGLIGAGVPQDWATHMLGHELTAMHGLDHAQTLAIVLPALWNEKRDTKRAKLLQYAERVWNITEGSDDERIDAAIAATRNFFEQLGVPTHLSDYGLDGSSIPALLKKLEEHGMTQLGENHDITLDVSRRIYEAAR train_WT_idx000416 train +16-hydroxyhexadecanoic acid CC(C)CCO MNNFNLHTPTRILFGKGAIAGLREQIPHDARVLITYGGGSVKKTGVLDQVLDALKGMDVLEFGGIEPNPAYETLMNAVKLVREQKVTFLLAVGGGSVLDGTKFIAAAANYPENIDPWHILQTGGKEIKSAIPMGCVLTLPATGSESNAGAVISRKTTGDKQAFHSAHVQPVFAVLDPVYTYTLPPRQVANGVVDAFVHTVEQYVTKPVDAKIQDRFAEGILLTLIEDGPKALKEPENYDVRANVMWAATQALNGLIGAGVPQDWATHMLGHELTAMHGLDHAQTLAIVLPALWNEKRDTKRAKLLQYAERVWNITEGSDDERIDAAIAATRNFFEQLGVPTHLSDYGLDGSSIPALLKKLEEHGMTQLGENHDITLDVSRRIYEAAR train_WT_idx000417 train +16-hydroxyhexadecanoic acid CCCCCCCCO MNNFNLHTPTRILFGKGAIAGLREQIPHDARVLITYGGGSVKKTGVLDQVLDALKGMDVLEFGGIEPNPAYETLMNAVKLVREQKVTFLLAVGGGSVLDGTKFIAAAANYPENIDPWHILQTGGKEIKSAIPMGCVLTLPATGSESNAGAVISRKTTGDKQAFHSAHVQPVFAVLDPVYTYTLPPRQVANGVVDAFVHTVEQYVTKPVDAKIQDRFAEGILLTLIEDGPKALKEPENYDVRANVMWAATQALNGLIGAGVPQDWATHMLGHELTAMHGLDHAQTLAIVLPALWNEKRDTKRAKLLQYAERVWNITEGSDDERIDAAIAATRNFFEQLGVPTHLSDYGLDGSSIPALLKKLEEHGMTQLGENHDITLDVSRRIYEAAR train_WT_idx000418 train +16-hydroxyhexadecanoic acid CCCCCCO MNNFNLHTPTRILFGKGAIAGLREQIPHDARVLITYGGGSVKKTGVLDQVLDALKGMDVLEFGGIEPNPAYETLMNAVKLVREQKVTFLLAVGGGSVLDGTKFIAAAANYPENIDPWHILQTGGKEIKSAIPMGCVLTLPATGSESNAGAVISRKTTGDKQAFHSAHVQPVFAVLDPVYTYTLPPRQVANGVVDAFVHTVEQYVTKPVDAKIQDRFAEGILLTLIEDGPKALKEPENYDVRANVMWAATQALNGLIGAGVPQDWATHMLGHELTAMHGLDHAQTLAIVLPALWNEKRDTKRAKLLQYAERVWNITEGSDDERIDAAIAATRNFFEQLGVPTHLSDYGLDGSSIPALLKKLEEHGMTQLGENHDITLDVSRRIYEAAR train_WT_idx000419 train +16-hydroxyhexadecanoic acid O=Nc1ccc(Nc2ccccc2)cc1 MAASCVLLHTGQKMPLIGLGTWKSEPGQVKAAIKYALTVGYRHIDCAAIYGNELEIGEALQETVGPGKAVPREELFVTSKLWNTKHHPEDVEPALRKTLADLQLEYLDLYLMHWPYAFERGDNPFPKNADGTIRYDATHYKDTWKALEALVAKGLVRALGLSNFSSRQIDDVLSVASVRPAVLQVECHPYLAQNELIAHCQARGLEVTAYSPLGSSDRAWRDPNEPVLLEEPVVQALAEKYNRSPAQILLRWQVQRKVICIPKSVTPSRILQNIQVFDFTFSPEEMKQLDALNKNLRFIVPMLTVDGKRVPRDAGHPLYPFNDPY train_WT_idx000420 train +16-hydroxyhexadecanoic acid O=Cc1ccc([N+](=O)[O-])cc1 MAASCVLLHTGQKMPLIGLGTWKSEPGQVKAAIKYALTVGYRHIDCAAIYGNELEIGEALQETVGPGKAVPREELFVTSKLWNTKHHPEDVEPALRKTLADLQLEYLDLYLMHWPYAFERGDNPFPKNADGTIRYDATHYKDTWKALEALVAKGLVRALGLSNFSSRQIDDVLSVASVRPAVLQVECHPYLAQNELIAHCQARGLEVTAYSPLGSSDRAWRDPNEPVLLEEPVVQALAEKYNRSPAQILLRWQVQRKVICIPKSVTPSRILQNIQVFDFTFSPEEMKQLDALNKNLRFIVPMLTVDGKRVPRDAGHPLYPFNDPY train_WT_idx000421 train +16-hydroxyhexadecanoic acid O=Cc1ccccc1 MAASCVLLHTGQKMPLIGLGTWKSEPGQVKAAVKYALSVGYRHIDCAAIYGNEPEIGEALKEDVGPGKAVPREELFVTSKLWNTKHHPEDVEPALRKTLADLQLEYLDLYLMHWPYAFERGDNPFPKNADGTICYDSTHYKETWKALEALVAKGLVQALGLSNFNSRQIDDILSVASVRPAVLQVECHPYLAQNELIAHCQARGLEVTAYSPLGSSDRAWRDPDEPVLLEEPVVLALAEKYGRSPAQILLRWQVQRKVICIPKSITPSRILQNIKVFDFTFSPEEMKQLNALNKNWRYIVPMLTVDGKRVPRDAGHPLYPFNDPY train_WT_idx000422 train +16-hydroxyhexadecanoic acid CCCC=O MAASCVLLHTGQKMPLIGLGTWKSEPGQVKAAVKYALSVGYRHIDCAAIYGNEPEIGEALKEDVGPGKAVPREELFVTSKLWNTKHHPEDVEPALRKTLADLQLEYLDLYLMHWPYAFERGDNPFPKNADGTICYDSTHYKETWKALEALVAKGLVQALGLSNFNSRQIDDILSVASVRPAVLQVECHPYLAQNELIAHCQARGLEVTAYSPLGSSDRAWRDPDEPVLLEEPVVLALAEKYGRSPAQILLRWQVQRKVICIPKSITPSRILQNIKVFDFTFSPEEMKQLNALNKNWRYIVPMLTVDGKRVPRDAGHPLYPFNDPY train_WT_idx000423 train +16-hydroxyhexadecanoic acid N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSTVAAYAAMSATEPLTKTTITRRDPGPHDVAIDIKFAGICHSDIHTVKAEWGQPNYPVVPGHEIAGVVTAVGSEVTKYRQGDRVGVGCFVDSCRECNSCTRGIEQYCKPGANFTYNSIGKDGQPTQGGYSEAIVVDENYVLRIPDVLPLDVAAPLLCAGITLYSPLRHWNAGANTRVAIIGLGGLGHMGVKLGAAMGADVTVLSQSLKKMEDGLRLGAKSYYATADPDTFRKLRGGFDLILNTVSANLDLGQYLNLLDVDGTLVELGIPEHPMAVPAFALALMRRSLAGSNIGGIAETQEMLNFCAEHGVTPEIELIEPDYINDAYERVLASDVRYRFVIDISAL train_WT_idx000424 train +nad+ CCCC=O MSTVAAYAAMSATEPLTKTTITRRDPGPHDVAIDIKFAGICHSDIHTVKAEWGQPNYPVVPGHEIAGVVTAVGSEVTKYRQGDRVGVGCFVDSCRECNSCTRGIEQYCKPGANFTYNSIGKDGQPTQGGYSEAIVVDENYVLRIPDVLPLDVAAPLLCAGITLYSPLRHWNAGANTRVAIIGLGGLGHMGVKLGAAMGADVTVLSQSLKKMEDGLRLGAKSYYATADPDTFRKLRGGFDLILNTVSANLDLGQYLNLLDVDGTLVELGIPEHPMAVPAFALALMRRSLAGSNIGGIAETQEMLNFCAEHGVTPEIELIEPDYINDAYERVLASDVRYRFVIDISAL train_WT_idx000425 train +nad+ OC/C=C/c1ccccc1 MSTVAAYAAMSATEPLTKTTITRRDPGPHDVAIDIKFAGICHSDIHTVKAEWGQPNYPVVPGHEIAGVVTAVGSEVTKYRQGDRVGVGCFVDSCRECNSCTRGIEQYCKPGANFTYNSIGKDGQPTQGGYSEAIVVDENYVLRIPDVLPLDVAAPLLCAGITLYSPLRHWNAGANTRVAIIGLGGLGHMGVKLGAAMGADVTVLSQSLKKMEDGLRLGAKSYYATADPDTFRKLRGGFDLILNTVSANLDLGQYLNLLDVDGTLVELGIPEHPMAVPAFALALMRRSLAGSNIGGIAETQEMLNFCAEHGVTPEIELIEPDYINDAYERVLASDVRYRFVIDISAL train_WT_idx000426 train +nad+ CCCCO MSTVAAYAAMSATEPLTKTTITRRDPGPHDVAIDIKFAGICHSDIHTVKAEWGQPNYPVVPGHEIAGVVTAVGSEVTKYRQGDRVGVGCFVDSCRECNSCTRGIEQYCKPGANFTYNSIGKDGQPTQGGYSEAIVVDENYVLRIPDVLPLDVAAPLLCAGITLYSPLRHWNAGANTRVAIIGLGGLGHMGVKLGAAMGADVTVLSQSLKKMEDGLRLGAKSYYATADPDTFRKLRGGFDLILNTVSANLDLGQYLNLLDVDGTLVELGIPEHPMAVPAFALALMRRSLAGSNIGGIAETQEMLNFCAEHGVTPEIELIEPDYINDAYERVLASDVRYRFVIDISAL train_WT_idx000427 train +nad+ O=Cc1ccccc1 MSTVSAYAATSATEPLTKTTITRRAVGPHDVAFDIHFAGICHSDIHTVKAEWGVPNYPVVPGHEIAGVVTEVGSEVTKYKVGDRVGVGCFVDSCRECDNCKAGLEQYCTGTGMVGTYNAIDRDGTPTHGGYSGAIVVDENYVLRIPDSLPLDAAAPLLCAGITTYSPLRHWNAGPGKKVAVIGLGGLGHVAVKLAKAMGADVTVLSQSLKKMEDGLRLGASAYYATSDPETFDKLAGSFDLILNTVSANLDLGAYLGLLKLDGALVELGLPEHPMEVPAFPLLAQRRNLTGSMIGGIPETQEMLDFCAEHDVRPEIEIITPDYINEAYERVLASDVRYRFVIDTASLRS train_WT_idx000428 train +cyclohexanol CCCC=O MSTVSAYAATSATEPLTKTTITRRAVGPHDVAFDIHFAGICHSDIHTVKAEWGVPNYPVVPGHEIAGVVTEVGSEVTKYKVGDRVGVGCFVDSCRECDNCKAGLEQYCTGTGMVGTYNAIDRDGTPTHGGYSGAIVVDENYVLRIPDSLPLDAAAPLLCAGITTYSPLRHWNAGPGKKVAVIGLGGLGHVAVKLAKAMGADVTVLSQSLKKMEDGLRLGASAYYATSDPETFDKLAGSFDLILNTVSANLDLGAYLGLLKLDGALVELGLPEHPMEVPAFPLLAQRRNLTGSMIGGIPETQEMLDFCAEHDVRPEIEIITPDYINEAYERVLASDVRYRFVIDTASLRS train_WT_idx000429 train +16-hydroxyhexadecanoic acid OC/C=C/c1ccccc1 MSTVSAYAATSATEPLTKTTITRRAVGPHDVAFDIHFAGICHSDIHTVKAEWGVPNYPVVPGHEIAGVVTEVGSEVTKYKVGDRVGVGCFVDSCRECDNCKAGLEQYCTGTGMVGTYNAIDRDGTPTHGGYSGAIVVDENYVLRIPDSLPLDAAAPLLCAGITTYSPLRHWNAGPGKKVAVIGLGGLGHVAVKLAKAMGADVTVLSQSLKKMEDGLRLGASAYYATSDPETFDKLAGSFDLILNTVSANLDLGAYLGLLKLDGALVELGLPEHPMEVPAFPLLAQRRNLTGSMIGGIPETQEMLDFCAEHDVRPEIEIITPDYINEAYERVLASDVRYRFVIDTASLRS train_WT_idx000430 train +16-hydroxyhexadecanoic acid N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MADYLISGGTSYVPDDGLTAQQLFNCGDGLTYNDFLILPGYIDFTADQVDLTSALTKKITLKTPLVSSPMDTVTEAGMAIAMALTGGIGFIHHNCTPEFQANEVRKVKKYEQGFITDPVVLSPKDRVRDVFEAKARHGFCGIPITDTGRMGSRLVGIISSRDIDFLKEEEHDCFLEEIMTKREDLVVAPAGITLKEANEILQRSKKGKLPIVNEDDELVAIIARTDLKKNRDYPLASKDAKKQLLCGAAIGTHEDDKYRLDLLAQAGVDVVVLDSSQGNSIFQINMIKYIKDKYPNLQVIGGNVVTAAQAKNLIDAGVDALRVGMGSGSICITQEVLACGRPQATAVYKVSEYARRFGVPVIADGGIQNVGHIAKALALGASTVMMGSLLAATTEAPGEYFFSDGIRLKKYRGMGSLDAMDKHLSSQNRYFSEADKIKVAQGVSGAVQDKGSIHKFVPYLIAGIQHSCQDIGAKSLTQVRAMMYSGELKFEKRTSSAQVEGGVHSLHSYEKRLF train_WT_idx000431 train +16-hydroxyhexadecanoic acid O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O MAAVRDYKTALEFAKSLPRLDGLSVQELMDSKTRGGLTYNDFLVLPGLVDFPSSEVSLQTKLTRNITLNTPFVSSPMDTVTESEMAIFMALLGGIGFIHHNCTPEDQADMVRRVKNYENGFINNPIVISPTTTVGEAKSMKERFGFSGFPVTEDGKRNGKLMGIVTSRDIQFVEDNSLLVQDVMTKNPVTGAQGITLSEGNEILKKIKKGKLLIVDDNGNLVSMLSRTDLMKNQNYPLASKSATTKQLLCGAAIGTIDADKERLRLLVEAGLDVVILDSSQGNSIFQLNMIKWIKETFPDLEIIAGNVATREQAANLIAAGADGLRIGMGSGSICITQEVMACGRPQGTAVYNVCEFANQFGIPCMADGGVQNIGHITKALALGSSTVMMGGMLAGTTESPGEYFYQDGKRLKAYRGMGSIDAMQKTGTKGNASTSRYFSESDSVLVAQGVSGAVVDKGSIKKFIPYLYNGLQHSCQDIGYKSLTLLKENVQSGKVRFEFRTASAQLEGGVHNLHSYEKRLHN train_WT_idx000433 train +benzyl alcohol O MAAVRDYKTALEFAKSLPRLDGLSVQELMDSKTRGGLTYNDFLVLPGLVDFPSSEVSLQTKLTRNITLNTPFVSSPMDTVTESEMAIFMALLGGIGFIHHNCTPEDQADMVRRVKNYENGFINNPIVISPTTTVGEAKSMKERFGFSGFPVTEDGKRNGKLMGIVTSRDIQFVEDNSLLVQDVMTKNPVTGAQGITLSEGNEILKKIKKGKLLIVDDNGNLVSMLSRTDLMKNQNYPLASKSATTKQLLCGAAIGTIDADKERLRLLVEAGLDVVILDSSQGNSIFQLNMIKWIKETFPDLEIIAGNVATREQAANLIAAGADGLRIGMGSGSICITQEVMACGRPQGTAVYNVCEFANQFGIPCMADGGVQNIGHITKALALGSSTVMMGGMLAGTTESPGEYFYQDGKRLKAYRGMGSIDAMQKTGTKGNASTSRYFSESDSVLVAQGVSGAVVDKGSIKKFIPYLYNGLQHSCQDIGYKSLTLLKENVQSGKVRFEFRTASAQLEGGVHNLHSYEKRLHN train_WT_idx000434 train +benzyl alcohol O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O MAAIRDYKTALDFTKSLPRPDGLSVQELMDSKIRGGLTYNDFLILPGLVDFASSEVSLQTKLTRNITLNIPLVSSPMDTVTESEMATFMALLGGIGFIHHNCTPEDQADMVRRVKNYENGFINNPIVISPTTTVGEAKSMKEKYGFAGFPVTTDGKRNAKLVGVITSRDIQFVEDNSLLVQDVMTKNPVTGAQGITLSEGNEILKKIKKGRLLVVDEKGNLVSMLSRTDLMKNQNYPLASKSANTKQLLCGASIGTMDADKERLRLLVKAGLDVVILDSSQGNSIFELNMLKWVKESFPGLEVIAGNVVTREQAANLIAAGADGLRIGMGTGSICITQEVMACGRPQGTAVYNVCEFANQFGVPCMADGGVQNIGHITKALALGSSTVMMGGMLAGTTESPGEYFYQDGKRLKAYRGMGSIDAMQKTGTKGNASTSRYFSESDSVLVAQGVSGAVVDKGSIKKFIPYLYNGLQHSCQDIGCRSLTLLKNNVQRGKVRFEFRTASAQLEGGVHNLHSYEKRLHN train_WT_idx000435 train +benzyl alcohol O MAAIRDYKTALDFTKSLPRPDGLSVQELMDSKIRGGLTYNDFLILPGLVDFASSEVSLQTKLTRNITLNIPLVSSPMDTVTESEMATFMALLGGIGFIHHNCTPEDQADMVRRVKNYENGFINNPIVISPTTTVGEAKSMKEKYGFAGFPVTTDGKRNAKLVGVITSRDIQFVEDNSLLVQDVMTKNPVTGAQGITLSEGNEILKKIKKGRLLVVDEKGNLVSMLSRTDLMKNQNYPLASKSANTKQLLCGASIGTMDADKERLRLLVKAGLDVVILDSSQGNSIFELNMLKWVKESFPGLEVIAGNVVTREQAANLIAAGADGLRIGMGTGSICITQEVMACGRPQGTAVYNVCEFANQFGVPCMADGGVQNIGHITKALALGSSTVMMGGMLAGTTESPGEYFYQDGKRLKAYRGMGSIDAMQKTGTKGNASTSRYFSESDSVLVAQGVSGAVVDKGSIKKFIPYLYNGLQHSCQDIGCRSLTLLKNNVQRGKVRFEFRTASAQLEGGVHNLHSYEKRLHN train_WT_idx000436 train +benzyl alcohol CC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAKYYNEPCHTFNEYLLIPGLSTVDCIPSNVNLSTPLVKFQKGQQSEINLKIPLVSAIMQSVSGEKMAIALAREGGISFIFGSQSIESQAAMVHAVKNFKAGFVVSDSNVKPDQTFADVLAISQRTTHNTVAVTDDGTPHGVLLGLVTQRDYPIDLTQTETKVSDMMTPFSKLVTAHQDTKLSEANKIIWEKKLNALPIIDDDQHLRYIVFRKDYDRSQVCHNELVDSQKRYLVGAGINTRDFRERVPALVEAGADVLCIDSSDGFSEWQKITIGWIREKYGDKVKVGAGNIVDGEGFRYLADAGADFIKIGIGGGSICITREQKGIGRGQATAVIDVVAERNKYFEETGIYIPVCSDGGIVYDYHMTLALAMGADFIMLGRYFARFEESPTRKVTINGSVMKEYWGEGSSRARNWQRYDLGGKQKLSFEEGVDSYVPYAGKLKDNVEASLNKVKSTMCNCGALTIPQLQSKAKITLVSSVSIVEGGAHDVIVKDRINDYHPK train_WT_idx000437 train +benzyl alcohol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MADGWDAEKIFNTTVFGFTYDDLILMPGHIDFGVNDVDLSTRITRNLHVRTPIVSSPMDTVTEHRMAIGCALMGGMGVIHNNMETARQVAEVQKVKRYENGFILDPFVLRPSDSVADVYRIKEKYGYSSVPITDTGMLGGKLLGIVTSRDIDFLTDVHTPLSEVMTSDLVVGHEPVQLAEANELLRESKKGKLPIVNDNFELVALISRNDLKKNREFPLASKDSNKQLLVGAAVSTKPHDIERAKALQEAGADVLVVDSSQGDSIYQVDLVKRLKAAFPELQIIGGNVVTARQAKSLIDAGVDGLRIGMGSGSICTTQVVCAVGRAQATAVYHVCKYAREHGDVPCIADGGIQNSGHVMKALALGANAVMMGSMLAGTEEAPGEYYFHNGVRVKTYRGMGSLDAMRAGTRRTASPPARGLRSPEASPSTAASSGGASRASALSEASPSAKSEASRTSTSTGSAARYFAENQTIRVAQGVSGCVVDKGTVMQLIPYVIQGVKHGMQDIGARTLRDLHAQLVGGELRFDVRSGAAQREGDVHDLHSFERKLYA train_WT_idx000438 train +benzyl alcohol O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O MGTKNIGKGLTFEDILLVPNYSEVLPREVSLETKLTKNVSLKIPLISSAMDTVTEHLMAVGMARLGGIGIIHKNMDMESQVNEVLKVKNWISNLEKNESTPDQNLDKESTDGKDTKSNNNIDAYSNENLDNKGRLRVGAAIGVNEIERAKLLVEAGVDVIVLDSAHGHSLNIIRTLKEIKSKMNIDVIVGNVVTEEATKELIENGADGIKVGIGPGSICTTRIVAGVGVPQITAIEKCSSVASKFGIPIIADGGIRYSGDIGKALAVGASSVMIGSILAGTEESPGEKELIGDTVYKYYRGMGSVGAMKSGSGDRYFQEKRPENKMVPEGIEGRVKYKGEMEGVVYQLVGGLRSCMGYLGSASIEELWKKSSYVEITTSGLRESHVHDVEIVKEVMNYSK train_WT_idx000439 train +benzyl alcohol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MGTKNIGKGLTFEDILLVPNYSEVLPREVSLETKLTKNVSLKIPLISSAMDTVTEHLMAVGMARLGGIGIIHKNMDMESQVNEVLKVKNWISNLEKNESTPDQNLDKESTDGKDTKSNNNIDAYSNENLDNKGRLRVGAAIGVNEIERAKLLVEAGVDVIVLDSAHGHSLNIIRTLKEIKSKMNIDVIVGNVVTEEATKELIENGADGIKVGIGPGSICTTRIVAGVGVPQITAIEKCSSVASKFGIPIIADGGIRYSGDIGKALAVGASSVMIGSILAGTEESPGEKELIGDTVYKYYRGMGSVGAMKSGSGDRYFQEKRPENKMVPEGIEGRVKYKGEMEGVVYQLVGGLRSCMGYLGSASIEELWKKSSYVEITTSGLRESHVHDVEIVKEVMNYSK train_WT_idx000441 train +benzyl alcohol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MLRIAKEALTFDDVLLVPAHSTVLPNTADLSTQLTKTIRLNIPMLSAAMDTVTEARLAIALAQEGGIGFIHKNMSIERQAEEVRRVKKHESGVVTDPQTVLPTTTLREVKELTERNGFAGYPVVTEENELVGIITGRDVRFVTDLNQPVSVYMTPKERLVTVREGEAREVVLAKMHEKRVEKALVVDDEFHLIGMITVKDFQKAERKPNACKDEQGRLRVGAAVGAGAGNEERVDALVAAGVDVLLIDSSHGHSEGVLQRIRETRAKYPDLQIIGGNVATAAGARALAEAGCSAVKVGIGPGSICTTRIVTGVGVPQITAVADAVEALEGTGIPVIADGGIRFSGDIAKAIAAGASAVMVGSMLAGTEESPGEIELYQGRSYKSYRGMGSLGAMSKGSSDRYFQSDNAADKLVPEGIEGRVAYKGRLKEIIHQQMGGLRSCMGLTGCGTIDELRTKAEFVRISGAGIQESHVHDVTITKESPNYRLGS train_WT_idx000443 train +benzyl alcohol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MADYLISGGTGYVPEDGLTAQQLFASADGLTYNDFLILPGFIDFIADEVDLTSALTRKITLKTPLISSPMDTVTEADMAIAMALMGGIGFIHHNCTPEFQANEVRKVKKFEQGFITDPVVLSPSHTVGDVLEAKMRHGFSGIPITETGTMGSKLVGIVTSRDIDFLAEKDHTTLLSEVMTPRIELVVAPAGVTLKEANEILQRSKKGKLPIVNDCDELVAIIARTDLKKNRDYPLASKDSQKQLLCGAAVGTREDDKYRLDLLTQAGVDVIVLDSSQGNSVYQIAMVHYIKQKYPHLQVIGGNVVTAAQAKNLIDAGVDGLRVGMGCGSICITQEVMACGRPQGTAVYKVAEYARRFGVPIIADGGIQTVGHVVKALALGASTVMMGSLLAATTEAPGEYFFSDGVRLKKYRGMGSLDAMEKSSSSQKRYFSEGDKVKIAQGVSGSIQDKGSIQKFVPYLIAGIQHGCQDIGARSLSVLRSMMYSGELKFEKRTMSAQIEGGVHGLHSYEKRLY train_WT_idx000444 train +benzyl alcohol CN1[C@@H]2CC[C@H]1CC(=O)C2 MEESKVSMMNCNNEGRWSLKGTTALVTGGSKGIGYAIVEELAGLGARVYTCSRNEKELDECLEIWREKGLNVEGSVCDLLSRTERDKLMQTVAHVFDGKLNILVNNAGVVIHKEAKDFTEKDYNIIMGTNFEAAYHLSQIAYPLLKASQNGNVIFLSSIAGFSALPSVSLYSASKGAINQMTKSLACEWAKDNIRVNSVAPGVILTPLVETAIKKNPHQKEEIDNFIVKTPMGRAGKPQEVSALIAFLCFPAASYITGQIIWADGGFTANGGF train_WT_idx000445 train +benzyl alcohol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MANLRESSRDKSRWSLEGMTALVTGGSKGIGEAVVEELAMLGARVHTCARDETQLQESLREWQAKGFQVTTSVCDVSSRDQREKLMETVSSLFQGKLNILVNNAGTCITKPTIDYTSEDFSFLMSTNLESSFHLSQLAHPLLKSSGLGSIVLISSVASVVHVNVGSIYGATKGAMNQLARNLACEWASDSIKVNSVCPGFISTPLASNYFRNEEFKKEVENIIPTGRVGEANEVSSLVAYLCLPAASYVTGQTICVDGGFSVNGFTFKSLPLR train_WT_idx000446 train +benzyl alcohol C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY train_WT_idx000447 train +benzyl alcohol C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY train_WT_idx000448 train +benzyl alcohol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY train_WT_idx000450 train +benzyl alcohol CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY train_WT_idx000451 train +glycol C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY train_WT_idx000453 train +glycol OC1C=CC=CC1O MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY train_WT_idx000455 train +glycol C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2[C@@H](O)C[C@]2(C)[C@@H](C(=O)CO)CC[C@@H]12 MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY train_WT_idx000457 train +methanol C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2C(=O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY train_WT_idx000458 train +ethanol C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY train_WT_idx000459 train +ethanol C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY train_WT_idx000460 train +ethanol C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY train_WT_idx000461 train +ethanol C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY train_WT_idx000462 train +ethanol C[C@]12CC[C@H](OS(=O)(=O)O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY train_WT_idx000463 train +ethanol C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY train_WT_idx000464 train +ethanol C[C@]12CCC(O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY train_WT_idx000465 train +ethanol C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CCC2=O MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY train_WT_idx000466 train +ethanol CC1(C)[C@H]2CC[C@]1(C)C(=O)C2=O MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY train_WT_idx000467 train +ethanol O=Cc1ccc([N+](=O)[O-])cc1 MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY train_WT_idx000469 train +ethanol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSASIPDIKLSSGHLMPSIGFGCWKLANATAGEQVYQAIKAGYRLFDGAEDYGNEKEVGDGVKRAIDEGLVKREEIFLTSKLWNNYHDPKNVETALNKTLADLKVDYVDLFLIHFPIAFKFVPIEEKYPPGFYCGDGNNFVYEDVPILETWKALEKLVAAGKIKSIGVSNFPGALLLDLLRGATIKPAVLQVEHHPYLQQPKLIEFAQKAGVTITAYSSFGPQSFVEMNQGRALNTPTLFAHDTIKAIAAKYNKTPAEVLLRWAAQRGIAVIPKSNLPERLVQNRSFNTFDLTKEDFEEIAKLDIGLRFNDPWDWDNIPIFV train_WT_idx000471 train +ethanol OC1OC[C@@H](O)[C@H](O)[C@H]1O MSASIPDIKLSSGHLMPSIGFGCWKLANATAGEQVYQAIKAGYRLFDGAEDYGNEKEVGDGVKRAIDEGLVKREEIFLTSKLWNNYHDPKNVETALNKTLADLKVDYVDLFLIHFPIAFKFVPIEEKYPPGFYCGDGNNFVYEDVPILETWKALEKLVAAGKIKSIGVSNFPGALLLDLLRGATIKPAVLQVEHHPYLQQPKLIEFAQKAGVTITAYSSFGPQSFVEMNQGRALNTPTLFAHDTIKAIAAKYNKTPAEVLLRWAAQRGIAVIPKSNLPERLVQNRSFNTFDLTKEDFEEIAKLDIGLRFNDPWDWDNIPIFV train_WT_idx000472 train +ethanol O=CC(O)CO MASHLELNNGTKMPTLGLGTWKSPPGQVTEAVKVAIDMGYRHIDCAQVYQNEKEVGVALQEKLKEQVVKRQDLFIVSKLWCTFHDQSMVKGACQKTLSDLQLDYLDLYLIHWPTGFKPGPDYFPLDASGNVIPSDTDFVDTWTAMEQLVDEGLVKAIGVSNFNPLQIERILNKPGLKYKPAVNQIECHPYLTQEKLIEYCHCKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKEIAAKYNKTTAQVLIRFPIQRNLVVIPKSVTPARIAENFKVFDFELSNEDMATLLSYNRNWRVCALMSCAKHKDYPFHAEV train_WT_idx000473 train +ethanol OC1OC[C@@H](O)[C@H](O)[C@H]1O MASHLELNNGTKMPTLGLGTWKSPPGQVTEAVKVAIDMGYRHIDCAQVYQNEKEVGVALQEKLKEQVVKRQDLFIVSKLWCTFHDQSMVKGACQKTLSDLQLDYLDLYLIHWPTGFKPGPDYFPLDASGNVIPSDTDFVDTWTAMEQLVDEGLVKAIGVSNFNPLQIERILNKPGLKYKPAVNQIECHPYLTQEKLIEYCHCKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKEIAAKYNKTTAQVLIRFPIQRNLVVIPKSVTPARIAENFKVFDFELSNEDMATLLSYNRNWRVCALMSCAKHKDYPFHAEV train_WT_idx000474 train +ethanol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF train_WT_idx000475 train +ethanol O=Cc1ccc([N+](=O)[O-])cc1 MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF train_WT_idx000476 train +ethanol O=CC(O)CO MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF train_WT_idx000479 train +ethanol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 AHNIVLYTGAKMPILGLGTWKSPPGKVTEAVKVAIDLGYRHIDCAHVYQNENEVGLALQAKLQEKVVKREDLFIVSKLWCTYHDKDLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKDFFPLDEDGNVIPSEKDFVDTWTAMEELVDEGLVKAIGVSNFNHLQVEKILNKPGLKYKPAVNQIECHPYLTQEKLIQYCNSKGIVVTAYSPLGSPDRPWAKPEDPSILEDPRIKAIADKYNKTTAQVLIRFPIQRNLIVIPKSVTPERIAENFQVFDFELDKEDMNTLLSYNRDWRACALVSCASHRDYPFHEEF train_WT_idx000480 train +ethanol O=C[C@@](O)(F)[C@@H](O)[C@H](O)[C@H](O)CO AHNIVLYTGAKMPILGLGTWKSPPGKVTEAVKVAIDLGYRHIDCAHVYQNENEVGLALQAKLQEKVVKREDLFIVSKLWCTYHDKDLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKDFFPLDEDGNVIPSEKDFVDTWTAMEELVDEGLVKAIGVSNFNHLQVEKILNKPGLKYKPAVNQIECHPYLTQEKLIQYCNSKGIVVTAYSPLGSPDRPWAKPEDPSILEDPRIKAIADKYNKTTAQVLIRFPIQRNLIVIPKSVTPERIAENFQVFDFELDKEDMNTLLSYNRDWRACALVSCASHRDYPFHEEF train_WT_idx000481 train +ethanol O=C[C@H](O)CO MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF train_WT_idx000483 train +ethanol CC(=O)C=O MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF train_WT_idx000484 train +ethanol C[C@@H](O)C=O MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF train_WT_idx000485 train +ethanol O=C(CO)COP(=O)(O)O MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF train_WT_idx000486 train +ethanol O=CC(O)COP(=O)(O)O MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF train_WT_idx000487 train +1-octanol CC(=O)CO MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF train_WT_idx000488 train +1-octanol OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF train_WT_idx000489 train +1-octanol O=C(O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF train_WT_idx000491 train +5beta-androstane-17beta-ol-3-one O=Cc1ccc([N+](=O)[O-])cc1 MASHLVLYTGAKMPILGLGTWKSPPGKVTEAVKVAIDLGYRHIDCAHVYQNENEVGLGLQEKLQGQVVKREDLFIVSKLWCTDHEKNLVKGACQTTLRDLKLDYLDLYLIHWPTGFKPGKDPFPLDGDGNVVPDESDFVETWEAMEELVDEGLVKAIGVSNFNHLQVEKILNKPGLKYKPAVNQIEVHPYLTQEKLIEYCKSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKYNKTTAQVLIRFPMQRNLIVIPKSVTPERIAENFQVFDFELSPEDMNTLLSYNRNWRVCALMSCASHKDYPFHEEY train_WT_idx000492 train +5beta-androstane-17beta-ol-3-one N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MASHLVLYTGAKMPILGLGTWKSPPGKVTEAVKVAIDLGYRHIDCAHVYQNENEVGLGLQEKLQGQVVKREDLFIVSKLWCTDHEKNLVKGACQTTLRDLKLDYLDLYLIHWPTGFKPGKDPFPLDGDGNVVPDESDFVETWEAMEELVDEGLVKAIGVSNFNHLQVEKILNKPGLKYKPAVNQIEVHPYLTQEKLIEYCKSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKYNKTTAQVLIRFPMQRNLIVIPKSVTPERIAENFQVFDFELSPEDMNTLLSYNRNWRVCALMSCASHKDYPFHEEY train_WT_idx000493 train +nadh O=CCc1c[nH]c2ccccc12 MASHLVLYTGAKMPILGLGTWKSPPGKVTEAVKVAIDLGYRHIDCAHVYQNENEVGLGLQEKLQGQVVKREDLFIVSKLWCTDHEKNLVKGACQTTLRDLKLDYLDLYLIHWPTGFKPGKDPFPLDGDGNVVPDESDFVETWEAMEELVDEGLVKAIGVSNFNHLQVEKILNKPGLKYKPAVNQIEVHPYLTQEKLIEYCKSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKYNKTTAQVLIRFPMQRNLIVIPKSVTPERIAENFQVFDFELSPEDMNTLLSYNRNWRVCALMSCASHKDYPFHEEY train_WT_idx000494 train +12-hydroxydodecanoic acid OC1OC[C@@H](O)[C@H](O)[C@H]1O MASHLVLYTGAKMPILGLGTWKSPPGKVTEAVKVAIDLGYRHIDCAHVYQNENEVGLGLQEKLQGQVVKREDLFIVSKLWCTDHEKNLVKGACQTTLRDLKLDYLDLYLIHWPTGFKPGKDPFPLDGDGNVVPDESDFVETWEAMEELVDEGLVKAIGVSNFNHLQVEKILNKPGLKYKPAVNQIEVHPYLTQEKLIEYCKSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKYNKTTAQVLIRFPMQRNLIVIPKSVTPERIAENFQVFDFELSPEDMNTLLSYNRNWRVCALMSCASHKDYPFHEEY train_WT_idx000497 train +12-hydroxydodecanoic acid O=CC=O MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF train_WT_idx000498 train +12-hydroxydodecanoic acid O=CC(=O)O MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF train_WT_idx000499 train +12-hydroxydodecanoic acid CCC=O MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF train_WT_idx000500 train +nadh CCCCCC(O)/C=C/C=O MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF train_WT_idx000501 train +nadh O=CC(=O)c1ccc(Cl)cc1 MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF train_WT_idx000502 train +1-octanal O=CC(=O)c1ccc(Br)cc1 MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF train_WT_idx000503 train +1-octanol COc1cccc(C(=O)C=O)c1 MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF train_WT_idx000504 train +nad+ O=Cc1cccc2ccccc12 MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF train_WT_idx000506 train +1-pentanol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSASIPDIKLSSGHLMPSIGFGCWKLANATAGEQVYQAIKAGYRLFDGAEDYGNEKEVGDGVKRAIDEGLVKREEIFLTSKLWNNYHDPKNVETALNKTLADLKVDYVDLFLIHFPIAFKFVPIEEKYPPGFYCGDGNNFVYEDVPILETWKALEKLVAAGKIKSIGVSNFPGALLLDLLRGATIKPAVLQVEHHPYLQQPKLIEFAQKAGVTITAYSSFGPQSFVEMNQGRALNTPTLFAHDTIKAIAAKYNKTPAEVLLRWAAQRGIAVIPKSNLPERLVQNRSFNTFDLTKEDFEEIAKLDIGLRFNDPWDWDNIPIFV train_WT_idx000507 train +cyclohexanol O=Cc1ccc(F)cc1 MSASIPDIKLSSGHLMPSIGFGCWKLANATAGEQVYQAIKAGYRLFDGAEDYGNEKEVGDGVKRAIDEGLVKREEIFLTSKLWNNYHDPKNVETALNKTLADLKVDYVDLFLIHFPIAFKFVPIEEKYPPGFYCGDGNNFVYEDVPILETWKALEKLVAAGKIKSIGVSNFPGALLLDLLRGATIKPAVLQVEHHPYLQQPKLIEFAQKAGVTITAYSSFGPQSFVEMNQGRALNTPTLFAHDTIKAIAAKYNKTPAEVLLRWAAQRGIAVIPKSNLPERLVQNRSFNTFDLTKEDFEEIAKLDIGLRFNDPWDWDNIPIFV train_WT_idx000509 train +trans-4-methylcyclohexanol O=Cc1ccc([N+](=O)[O-])cc1 MSASIPDIKLSSGHLMPSIGFGCWKLANATAGEQVYQAIKAGYRLFDGAEDYGNEKEVGDGVKRAIDEGLVKREEIFLTSKLWNNYHDPKNVETALNKTLADLKVDYVDLFLIHFPIAFKFVPIEEKYPPGFYCGDGNNFVYEDVPILETWKALEKLVAAGKIKSIGVSNFPGALLLDLLRGATIKPAVLQVEHHPYLQQPKLIEFAQKAGVTITAYSSFGPQSFVEMNQGRALNTPTLFAHDTIKAIAAKYNKTPAEVLLRWAAQRGIAVIPKSNLPERLVQNRSFNTFDLTKEDFEEIAKLDIGLRFNDPWDWDNIPIFV train_WT_idx000511 train +cis-4-methylcyclohexanol O=C(O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O AHNIVLYTGAKMPILGLGTWKSPPGKVTEAVKVAIDLGYRHIDCAHVYQNENEVGLALQAKLQEKVVKREDLFIVSKLWCTYHDKDLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKDFFPLDEDGNVIPSEKDFVDTWTAMEELVDEGLVKAIGVSNFNHLQVEKILNKPGLKYKPAVNQIECHPYLTQEKLIQYCNSKGIVVTAYSPLGSPDRPWAKPEDPSILEDPRIKAIADKYNKTTAQVLIRFPIQRNLIVIPKSVTPERIAENFQVFDFELDKEDMNTLLSYNRDWRACALVSCASHRDYPFHEEF train_WT_idx000514 train +2-butanol OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO AHNIVLYTGAKMPILGLGTWKSPPGKVTEAVKVAIDLGYRHIDCAHVYQNENEVGLALQAKLQEKVVKREDLFIVSKLWCTYHDKDLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKDFFPLDEDGNVIPSEKDFVDTWTAMEELVDEGLVKAIGVSNFNHLQVEKILNKPGLKYKPAVNQIECHPYLTQEKLIQYCNSKGIVVTAYSPLGSPDRPWAKPEDPSILEDPRIKAIADKYNKTTAQVLIRFPIQRNLIVIPKSVTPERIAENFQVFDFELDKEDMNTLLSYNRDWRACALVSCASHRDYPFHEEF train_WT_idx000515 train +2-pentanol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MATFVELSTKAKMPIVGLGTWKSPLGKVKEAVKVAIDAGYRHIDCAYVYQNEHEVGEAIQEKIQEKAVKREDLFIVSKLWPTFFERPLVRKAFEKTLKDLKLSYLDVYLIHWPQGFKSGDDLFPKDDKGNAIGGKATFLDAWEAMEELVDEGLVKALGVSNFSHFQIEKLLNKPGLKYKPVTNQVECHPYLTQEKLIQYCHSKGITVTAYSPLGSPDRPWAKPEDPSLLEDPKIKEIAAKHKKTAAQVLIRFHIQRNVIVIPKSVTPARIVENIQVFDFKLSDEEMATILSFNRNWRACNVLQSSHLEDYPFNAEY train_WT_idx000516 train +2-hexanol CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1 MATFVELSTKAKMPIVGLGTWKSPLGKVKEAVKVAIDAGYRHIDCAYVYQNEHEVGEAIQEKIQEKAVKREDLFIVSKLWPTFFERPLVRKAFEKTLKDLKLSYLDVYLIHWPQGFKSGDDLFPKDDKGNAIGGKATFLDAWEAMEELVDEGLVKALGVSNFSHFQIEKLLNKPGLKYKPVTNQVECHPYLTQEKLIQYCHSKGITVTAYSPLGSPDRPWAKPEDPSLLEDPKIKEIAAKHKKTAAQVLIRFHIQRNVIVIPKSVTPARIVENIQVFDFKLSDEEMATILSFNRNWRACNVLQSSHLEDYPFNAEY train_WT_idx000517 train +ethanol O=CC(O)CO MATFVELSTKAKMPIVGLGTWKSPLGKVKEAVKVAIDAGYRHIDCAYVYQNEHEVGEAIQEKIQEKAVKREDLFIVSKLWPTFFERPLVRKAFEKTLKDLKLSYLDVYLIHWPQGFKSGDDLFPKDDKGNAIGGKATFLDAWEAMEELVDEGLVKALGVSNFSHFQIEKLLNKPGLKYKPVTNQVECHPYLTQEKLIQYCHSKGITVTAYSPLGSPDRPWAKPEDPSLLEDPKIKEIAAKHKKTAAQVLIRFHIQRNVIVIPKSVTPARIVENIQVFDFKLSDEEMATILSFNRNWRACNVLQSSHLEDYPFNAEY train_WT_idx000518 train +heptan-2-ol CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C=O)C(C)(C)CCC1 MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF train_WT_idx000519 train +nad+ CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C=O)C(C)(C)CCC1 MATFVELSTKAKMPIVGLGTWKSPLGKVKEAVKVAIDAGYRHIDCAYVYQNEHEVGEAIQEKIQEKAVKREDLFIVSKLWPTFFERPLVRKAFEKTLKDLKLSYLDVYLIHWPQGFKSGDDLFPKDDKGNAIGGKATFLDAWEAMEELVDEGLVKALGVSNFSHFQIEKLLNKPGLKYKPVTNQVECHPYLTQEKLIQYCHSKGITVTAYSPLGSPDRPWAKPEDPSLLEDPKIKEIAAKHKKTAAQVLIRFHIQRNVIVIPKSVTPARIVENIQVFDFKLSDEEMATILSFNRNWRACNVLQSSHLEDYPFNAEY train_WT_idx000520 train +amp N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MATFVELSTKAKMPIVGLGTWKSPLGKVKEAVKVAIDAGYRHIDCAYVYQNEHEVGEAIQEKIQEKAVKREDLFIVSKLWPTFFERPLVRKAFEKTLKDLKLSYLDVYLIHWPQGFKSGDDLFPKDDKGNAIGGKATFLDAWEAMEELVDEGLVKALGVSNFSHFQIEKLLNKPGLKYKPVTNQVECHPYLTQEKLIQYCHSKGITVTAYSPLGSPDRPWAKPEDPSLLEDPKIKEIAAKHKKTAAQVLIRFHIQRNVIVIPKSVTPARIVENIQVFDFKLSDEEMATILSFNRNWRACNVLQSSHLEDYPFNAEY train_WT_idx000521 train +amp O=Cc1cccnc1 MATFVELSTKAKMPIVGLGTWKSPLGKVKEAVKVAIDAGYRHIDCAYVYQNEHEVGEAIQEKIQEKAVKREDLFIVSKLWPTFFERPLVRKAFEKTLKDLKLSYLDVYLIHWPQGFKSGDDLFPKDDKGNAIGGKATFLDAWEAMEELVDEGLVKALGVSNFSHFQIEKLLNKPGLKYKPVTNQVECHPYLTQEKLIQYCHSKGITVTAYSPLGSPDRPWAKPEDPSLLEDPKIKEIAAKHKKTAAQVLIRFHIQRNVIVIPKSVTPARIVENIQVFDFKLSDEEMATILSFNRNWRACNVLQSSHLEDYPFNAEY train_WT_idx000522 train +amp CC(=O)C(C)=O MATFVELSTKAKMPIVGLGTWKSPLGKVKEAVKVAIDAGYRHIDCAYVYQNEHEVGEAIQEKIQEKAVKREDLFIVSKLWPTFFERPLVRKAFEKTLKDLKLSYLDVYLIHWPQGFKSGDDLFPKDDKGNAIGGKATFLDAWEAMEELVDEGLVKALGVSNFSHFQIEKLLNKPGLKYKPVTNQVECHPYLTQEKLIQYCHSKGITVTAYSPLGSPDRPWAKPEDPSLLEDPKIKEIAAKHKKTAAQVLIRFHIQRNVIVIPKSVTPARIVENIQVFDFKLSDEEMATILSFNRNWRACNVLQSSHLEDYPFNAEY train_WT_idx000523 train +amp OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF train_WT_idx000525 train +amp C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 MDSISLRVALNDGNFIPVLGFGTTVPEKVAKDEVIKATKIAIDNGFRHFDSAYLYEVEEEVGQAIRSKIEDGTVKREDIFYTSKLWSTFHRPELVRTCLEKTLKSTQLDYVDLYIIHFPMALQPGDIFFPRDEHGKLLFETVDICDTWEAMEKCKDAGLAKSIGVSNFNCRQLERILNKPGLKYKPVCNQVECHLYLNQSKMLDYCKSKDIILVSYCTLGSSRDKTWVDQKSPVLLDDPVLCAIAKKYKQTPALVALRYQLQRGVVPLIRSFNAKRIKELTQVFEFQLASEDMKALDGLNRNFRYNNAKYFDDHPNHPFTDE train_WT_idx000526 train +amp CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C MDSISLRVALNDGNFIPVLGFGTTVPEKVAKDEVIKATKIAIDNGFRHFDSAYLYEVEEEVGQAIRSKIEDGTVKREDIFYTSKLWSTFHRPELVRTCLEKTLKSTQLDYVDLYIIHFPMALQPGDIFFPRDEHGKLLFETVDICDTWEAMEKCKDAGLAKSIGVSNFNCRQLERILNKPGLKYKPVCNQVECHLYLNQSKMLDYCKSKDIILVSYCTLGSSRDKTWVDQKSPVLLDDPVLCAIAKKYKQTPALVALRYQLQRGVVPLIRSFNAKRIKELTQVFEFQLASEDMKALDGLNRNFRYNNAKYFDDHPNHPFTDE train_WT_idx000528 train +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MDSISLRVALNDGNFIPVLGFGTTVPEKVAKDEVIKATKIAIDNGFRHFDSAYLYEVEEEVGQAIRSKIEDGTVKREDIFYTSKLWSTFHRPELVRTCLEKTLKSTQLDYVDLYIIHFPMALQPGDIFFPRDEHGKLLFETVDICDTWEAMEKCKDAGLAKSIGVSNFNCRQLERILNKPGLKYKPVCNQVECHLYLNQSKMLDYCKSKDIILVSYCTLGSSRDKTWVDQKSPVLLDDPVLCAIAKKYKQTPALVALRYQLQRGVVPLIRSFNAKRIKELTQVFEFQLASEDMKALDGLNRNFRYNNAKYFDDHPNHPFTDE train_WT_idx000529 train +nad+ C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 MDSISLRVALNDGNFIPVLGFGTTVPEKVAKDEVIKATKIAIDNGFRHFDSAYLYEVEEEVGQAIRSKIEDGTVKREDIFYTSKLWSTFHRPELVRTCLEKTLKSTQLDYVDLYIIHFPMALQPGDIFFPRDEHGKLLFETVDICDTWEAMEKCKDAGLAKSIGVSNFNCRQLERILNKPGLKYKPVCNQVECHLYLNQSKMLDYCKSKDIILVSYCTLGSSRDKTWVDQKSPVLLDDPVLCAIAKKYKQTPALVALRYQLQRGVVPLIRSFNAKRIKELTQVFEFQLASEDMKALDGLNRNFRYNNAKYFDDHPNHPFTDE train_WT_idx000530 train +adp C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 MDSISLRVALNDGNFIPVLGFGTTVPEKVAKDEVIKATKIAIDNGFRHFDSAYLYEVEEEVGQAIRSKIEDGTVKREDIFYTSKLWSTFHRPELVRTCLEKTLKSTQLDYVDLYIIHFPMALQPGDIFFPRDEHGKLLFETVDICDTWEAMEKCKDAGLAKSIGVSNFNCRQLERILNKPGLKYKPVCNQVECHLYLNQSKMLDYCKSKDIILVSYCTLGSSRDKTWVDQKSPVLLDDPVLCAIAKKYKQTPALVALRYQLQRGVVPLIRSFNAKRIKELTQVFEFQLASEDMKALDGLNRNFRYNNAKYFDDHPNHPFTDE train_WT_idx000531 train +adp O=Cc1ccc([N+](=O)[O-])cc1 MDSISLRVALNDGNFIPVLGFGTTVPEKVAKDEVIKATKIAIDNGFRHFDSAYLYEVEEEVGQAIRSKIEDGTVKREDIFYTSKLWSTFHRPELVRTCLEKTLKSTQLDYVDLYIIHFPMALQPGDIFFPRDEHGKLLFETVDICDTWEAMEKCKDAGLAKSIGVSNFNCRQLERILNKPGLKYKPVCNQVECHLYLNQSKMLDYCKSKDIILVSYCTLGSSRDKTWVDQKSPVLLDDPVLCAIAKKYKQTPALVALRYQLQRGVVPLIRSFNAKRIKELTQVFEFQLASEDMKALDGLNRNFRYNNAKYFDDHPNHPFTDE train_WT_idx000532 train +3-acetylpyridine-adenine dinucleotide O=C1C(=O)c2ccccc2-c2ccccc21 MDSISLRVALNDGNFIPVLGFGTTVPEKVAKDEVIKATKIAIDNGFRHFDSAYLYEVEEEVGQAIRSKIEDGTVKREDIFYTSKLWSTFHRPELVRTCLEKTLKSTQLDYVDLYIIHFPMALQPGDIFFPRDEHGKLLFETVDICDTWEAMEKCKDAGLAKSIGVSNFNCRQLERILNKPGLKYKPVCNQVECHLYLNQSKMLDYCKSKDIILVSYCTLGSSRDKTWVDQKSPVLLDDPVLCAIAKKYKQTPALVALRYQLQRGVVPLIRSFNAKRIKELTQVFEFQLASEDMKALDGLNRNFRYNNAKYFDDHPNHPFTDE train_WT_idx000533 train +3-acetylpyridine-adenine dinucleotide COc1ccc2c(c1)c(CC(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1 MDSISLRVALNDGNFIPVLGFGTTVPEKVAKDEVIKATKIAIDNGFRHFDSAYLYEVEEEVGQAIRSKIEDGTVKREDIFYTSKLWSTFHRPELVRTCLEKTLKSTQLDYVDLYIIHFPMALQPGDIFFPRDEHGKLLFETVDICDTWEAMEKCKDAGLAKSIGVSNFNCRQLERILNKPGLKYKPVCNQVECHLYLNQSKMLDYCKSKDIILVSYCTLGSSRDKTWVDQKSPVLLDDPVLCAIAKKYKQTPALVALRYQLQRGVVPLIRSFNAKRIKELTQVFEFQLASEDMKALDGLNRNFRYNNAKYFDDHPNHPFTDE train_WT_idx000534 train +acetaldehyde O=Cc1ccccc1[N+](=O)[O-] MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAHVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY train_WT_idx000536 train +ethanol CC1=CC(=O)c2ccccc2C1=O MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAHVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY train_WT_idx000537 train +ethanol CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAHVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY train_WT_idx000538 train +nad+ OC1C=CC=CC1O MDSKHQCVKLNDGHFMPVLGFGTYAPPEVPRSKALEVTKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSTFHRPELVRPALENSLKKAQLDYVDLYLIHSPMSLKPGEELSPTDENGKVIFDIVDLCTTWEAMEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNRSKLLDFCKSKDIVLVAYSALGSQRDKRWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTAEDMKAIDGLDRNLHYFNSDSFASHPNYPYSDEY train_WT_idx000541 train +ethanol OC1C=CC=CC1O MDSISLRVALNDGNFIPVLGFGTTVPEKVAKDEVIKATKIAIDNGFRHFDSAYLYEVEEEVGQAIRSKIEDGTVKREDIFYTSKLWSTFHRPELVRTCLEKTLKSTQLDYVDLYIIHFPMALQPGDIFFPRDEHGKLLFETVDICDTWEAMEKCKDAGLAKSIGVSNFNCRQLERILNKPGLKYKPVCNQVECHLYLNQSKMLDYCKSKDIILVSYCTLGSSRDKTWVDQKSPVLLDDPVLCAIAKKYKQTPALVALRYQLQRGVVPLIRSFNAKRIKELTQVFEFQLASEDMKALDGLNRNFRYNNAKYFDDHPNHPFTDE train_WT_idx000542 train +1-butanol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MDSISLRVALNDGNFIPVLGFGTTVPEKVAKDEVIKATKIAIDNGFRHFDSAYLYEVEEEVGQAIRSKIEDGTVKREDIFYTSKLWSTFHRPELVRTCLEKTLKSTQLDYVDLYIIHFPMALQPGDIFFPRDEHGKLLFETVDICDTWEAMEKCKDAGLAKSIGVSNFNCRQLERILNKPGLKYKPVCNQVECHLYLNQSKMLDYCKSKDIILVSYCTLGSSRDKTWVDQKSPVLLDDPVLCAIAKKYKQTPALVALRYQLQRGVVPLIRSFNAKRIKELTQVFEFQLASEDMKALDGLNRNFRYNNAKYFDDHPNHPFTDE train_WT_idx000543 train +(r)-2-butanol CC(=O)c1ccc([N+](=O)[O-])cc1 MDSISLRVALNDGNFIPVLGFGTTVPEKVAKDEVIKATKIAIDNGFRHFDSAYLYEVEEEVGQAIRSKIEDGTVKREDIFYTSKLWSTFHRPELVRTCLEKTLKSTQLDYVDLYIIHFPMALQPGDIFFPRDEHGKLLFETVDICDTWEAMEKCKDAGLAKSIGVSNFNCRQLERILNKPGLKYKPVCNQVECHLYLNQSKMLDYCKSKDIILVSYCTLGSSRDKTWVDQKSPVLLDDPVLCAIAKKYKQTPALVALRYQLQRGVVPLIRSFNAKRIKELTQVFEFQLASEDMKALDGLNRNFRYNNAKYFDDHPNHPFTDE train_WT_idx000544 train +1-pentanol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MDSKHQCVKLNDGHFMPVLGFGTYAPPEVPRSKALEVTKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSTFHRPELVRPALENSLKKAQLDYVDLYLIHSPMSLKPGEELSPTDENGKVIFDIVDLCTTWEAMEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNRSKLLDFCKSKDIVLVAYSALGSQRDKRWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTAEDMKAIDGLDRNLHYFNSDSFASHPNYPYSDEY train_WT_idx000546 train +s-nitrosoglutathione C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAHVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY train_WT_idx000548 train +1-hexanol O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MKIAVAGSGYVGLSLGVLLSLQNEVTIVDILPSKVDKINNGLSPIQDEYIEYYLKSKQLSIKATLDSKAAYKEAELVIIATPTNYNSRINYFDTQHVETVIKEVLSVNSHATLIIKSTIPIGFITEMRQKFQTDRIIFSPEFLRESKALYDNLYPSRIIVSCEENDSPKVKADAEKFALLLKSAAKKNNVPVLIMGASEAEAVKLFANTYLALRVAYFNELDTYAESRKLNSHMIIQGISYDDRIGMHYNNPSFGYGGYCLPKDTKQLLANYNNIPQTLIEAIVSSNNVRKSYIAKQIINVLKEQESPVKVVGVYRLIMKSNSDNFRESAIKDVIDILKSKDIKIIIYEPMLNKLESEDQSVLVNDLENFKKQANIIVTNRYDNELQDVKNKVYSRDIFGRD train_WT_idx000550 train +1-nonanol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MFEIKKICCIGAGYVGGPTCSVIAHMCPEIRVTVVDVNESRINAWNSPTLPIYEPGLKEVVESCRGKNLFFSTNIDDAIKEADLVFISVNTPTKTYGMGKGRAADLKYIEACARRIVQNSNGYKIVTEKSTVPVRAAESIRRIFDANTKPNLNLQVLSNPEFLAEGTAIKDLKNPDRVLIGGDETPEGQRAVQALCAVYEHWVPREKILTTNTWSSELSKLAANAFLAQRISSINSISALCEATGADVEEVATAIGMDQRIGNKFLKASVGFGGSCFQKDVLNLVYLCEALNLPEVARYWQQVIDMNDYQRRRFASRIIDSLFNTVTDKKIAILGFAFKKDTGDTRESSSIYISKYLMDEGAHLHIYDPKVPREQIVVDLSHPGVSEDDQVSRLVTISKDPYEACDGAHAVVICTEWDMFKELDYERIHKKMLKPAFIFDGRRVLDGLHNELQTIGFQIETIGKKVSSKRIPYAPSGEIPKFSLQDPPNKKPKV train_WT_idx000551 train +prenol O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MFEIKKICCIGAGYVGGPTCSVIAHMCPEIRVTVVDVNESRINAWNSPTLPIYEPGLKEVVESCRGKNLFFSTNIDDAIKEADLVFISVNTPTKTYGMGKGRAADLKYIEACARRIVQNSNGYKIVTEKSTVPVRAAESIRRIFDANTKPNLNLQVLSNPEFLAEGTAIKDLKNPDRVLIGGDETPEGQRAVQALCAVYEHWVPREKILTTNTWSSELSKLAANAFLAQRISSINSISALCEATGADVEEVATAIGMDQRIGNKFLKASVGFGGSCFQKDVLNLVYLCEALNLPEVARYWQQVIDMNDYQRRRFASRIIDSLFNTVTDKKIAILGFAFKKDTGDTRESSSIYISKYLMDEGAHLHIYDPKVPREQIVVDLSHPGVSEDDQVSRLVTISKDPYEACDGAHAVVICTEWDMFKELDYERIHKKMLKPAFIFDGRRVLDGLHNELQTIGFQIETIGKKVSSKRIPYAPSGEIPKFSLQDPPNKKPKV train_WT_idx000552 train +2-butene-1,4-diol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKIAVAGSGYVGLSLGVLLSLQNEVTIVDILPSKVDKINNGLSPIQDEYIEYYLKSKQLSIKATLDSKAAYKEAELVIIATPTNYNSRINYFDTQHVETVIKEVLSVNSHATLIIKSTIPIGFITEMRQKFQTDRIIFSPEFLRESKALYDNLYPSRIIVSCEENDSPKVKADAEKFALLLKSAAKKNNVPVLIMGASEAEAVKLFANTYLALRVAYFNELDTYAESRKLNSHMIIQGISYDDRIGMHYNNPSFGYGGYCLPKDTKQLLANYNNIPQTLIEAIVSSNNVRKSYIAKQIINVLKEQESPVKVVGVYRLIMKSNSDNFRESAIKDVIDILKSKDIKIIIYEPMLNKLESEDQSVLVNDLENFKKQANIIVTNRYDNELQDVKNKVYSRDIFGRD train_WT_idx000553 train +1,6-hexanediol O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MVKICCIGAGYVGGPTMAVIALKCPDVEVAVVDISVPRINAWNSDTLPIYEPGLDDVVKQCRGKNLFFSTDVEKHVREADIVFVSVNTPTKTRGLGAGKAADLTYWESAARMIADVSVSDKIVVEKSTVPVKTAEAIEKILTHNSKGIKFQILSNPEFLAEGTAIKDLFNPDRVLIGGRETPEGFKAVQTLKNVYAHWVPEGQIITTNLWSAELSKLAANAFLAQRISSVNAMSALCEATGADVTQVSYAVGTDSRIGPKFLNSSVGFGGSCFQKDILNLVYICECNGLPEVAEYWKQVIKINDYQKSRFVNRVVSSMFNSVSNKKIAVLGFAFKKDTGDTRETPAIDVCKGLLEDKARLSIYDPQVTEDQIQRDLSMNKFDWDHPLHLQPMSPTTVKQVTVTWDAYEATKDAHGICIMTEWDEFKNLDFQKIFDNMQKPAFVFDGRNIMNLQKLREIGFIVYSIGKPLDDWLKDMPAVA train_WT_idx000554 train +octane-1,8-diol O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MVKICCIGAGYVGGPTMAVIALKCPDIEVAVVDISVPRINAWNSDQLPIYEPGLDDIVKQCRGKNLFFSTDVEKHVREADIVFVSVNTPTKTTGLGAGKAADLTYWESAARMIADVSVSDKIVVEKSTVPVKTAEAIEKILMHNSKGIKFQILSNPEFLAEGTAIADLFNPDRVLIGGRETPEGFKAVQTLKEVYANWVPEGQIITTNLWSAELSKLAANAFLAQRISSVNAMSALCESTGADVTQVSYAVGTDSRIGSKFLNASVGFGGSCFQKDILNLVYICQCNGLPEVAEYWKQVIKINDYQKNRFVNRIVSSMFNTVSNKKVAILGFAFKKDTGDTRETPAIDVCKGLLGDKAQISIYDPQVTEEQIQRDLSMKKFDWDHPLHLQPMSPTTVKQVSVTWDAYEATKDAHAVCVLTEWDEFKSLDYQKIFDNMQKPAFIFDGRNIMNVNKLREIGFIVYSIGKPLDPWLKDMPAFV train_WT_idx000555 train +s-(hydroxymethyl)glutathione N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSFNTLIDWNSCSPEQQRALLTRPAISASDSITRTVSDILDNVKTRGDDALREYSAKFDKTEVTALRVTPEEIAAAGARLSDELKQAMTAAVKNIETFHSAQTLPPVDVETQPGVRCQQVTRPVSSVGLYIPGGSAPLFSTVLMLATPARIAGCQKVVLCSPPPIADEILYAAQLCGVQEIFNVGGAQAIAALAFGSESVPKVDKIFGPGNAFVTEAKRQVSQRLDGAAIDMPAGPSEVLVIADSGATPDFVASDLLSQAEHGPDSQVILLTPDADIARKVAEAVERQLAELPRADTARQALSASRLIVTKDLAQCVAISNQYGPEHLIIQTRNARDLVDAITSAGSVFLGDWSPESAGDYASGTNHVLPTYGYTATCSSLGLADFQKRMTVQELSKAGFSALASTIETLAAAERLTAHKNAVTLRVNALKEQA train_WT_idx000558 train +12-hydroxydodecanoic acid C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 MSSRQPFVRLNDGHCIPALGFGTYKPIEVPKSKSLEAANLAIGVGYRHIDTAYAYQIEEEIGQAIQSNIKAGIVKREDMFITTKLWCTCFQPELVRPSLEKSLKKLQLEHVDLFIMHYPVPMKAGDNDFPLDEQGKLLLDTVDFCATWEALEKCKDAGLVKSIGVSNFNHRQLERILNKPGLKYKPVCNQVECHVYNNQSKLLDYCKSKDIVLVAFGALGTQRYKEWVDQDSPVLLNDPVLCGVAKKNKRSPALIALRYLVQRGVVPLAQSFYESEMKENLQVFEFQLSPEDMKILDGLNKNFRYLPAQFFADHPEYPFSEEY train_WT_idx000561 train +1-butanol C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 MDSKHQCVKLNDGHFMPVLGFGTYAPPEVPRSKALEVTKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSTFHRPELVRPALENSLKKAQLDYVDLYLIHSPMSLKPGEELSPTDENGKVIFDIVDLCTTWEAMEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNRSKLLDFCKSKDIVLVAYSALGSQRDKRWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTAEDMKAIDGLDRNLHYFNSDSFASHPNYPYSDEY train_WT_idx000563 train +acetone C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 MDSKHQCVKLNDGHFMPVLGFGTYAPPEVPRSKALEVTKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSTFHRPELVRPALENSLKKAQLDYVDLYLIHSPMSLKPGEELSPTDENGKVIFDIVDLCTTWEAMEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNRSKLLDFCKSKDIVLVAYSALGSQRDKRWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTAEDMKAIDGLDRNLHYFNSDSFASHPNYPYSDEY train_WT_idx000564 train +nadh N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 METYAVFGNPIAHSKSPFIHQQFAQQLNIEHPYGRVLAPINDFINTLNAFFSAGGKGANVTVPFKEEAFARADELTERAALAGAVNTLMRLEDGRLLGDNTDGVGLLSDLERLSFIRPGLRILLIGAGGASRGVLLPLLSLDCAVTITNRTVSRAEELAKLFAHTGSIQALSMDELEGHEFDLIINATSSGISGDIPAIPSSLIHPGIYCYDMFYQKGKTPFLAWCEQRGSKRNADGLGMLVAQAAHAFLLWHGVLPDVEPVIKQLQEELSA train_WT_idx000565 train +nadh N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAASSTNARLTNPPRLLSKPRLSPTSVANLRFPAADFSTRFFADSSSPRLRSVPFPVVFSDQRRRRSMEPSNVYVASNSTEMEIGSHDIVKNPSLICAPVMADSIDKMVIETSKAHELGADLVEIRLDWLKDFNPLEDLKTIIKKSPLPTLFTYRPKWEGGQYEGDENERRDVLRLAMELGADYIDVELQVASEFIKSIDGKKPGKFKVIVSSHNYQNTPSVEDLDGLVARIQQTGADIVKIATTAVDIADVARMFHITSKAQVPTIGLVMGERGLMSRILCSKFGGYLTFGTLDSSKVSAPGQPTIKDLLDLYNFRRIGPDTKVYGIIGKPVSHSKSPIVHNQAFKSVDFNGVYVHLLVDNLVSFLQAYSSSDFAGFSCTIPHKEAALQCCDEVDPLAKSIGAVNTILRRKSDGKLLGYNTDCIGSISAIEDGLRSSGDPSSVPSSSSPLASKTVVVIGAGGAGKALAYGAKEKGAKVVIANRTYERALELAEAIGGKALSLTDLDNYHPEDGMVLANTTSMGMQPNVEETPISKDALKHYALVFDAVYTPRITRLLREAEESGAITVSGSEMFVRQAYEQFEIFTGLPAPKELYWQIMSKY train_WT_idx000566 train +nad+ O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1 MAASSTNARLTNPPRLLSKPRLSPTSVANLRFPAADFSTRFFADSSSPRLRSVPFPVVFSDQRRRRSMEPSNVYVASNSTEMEIGSHDIVKNPSLICAPVMADSIDKMVIETSKAHELGADLVEIRLDWLKDFNPLEDLKTIIKKSPLPTLFTYRPKWEGGQYEGDENERRDVLRLAMELGADYIDVELQVASEFIKSIDGKKPGKFKVIVSSHNYQNTPSVEDLDGLVARIQQTGADIVKIATTAVDIADVARMFHITSKAQVPTIGLVMGERGLMSRILCSKFGGYLTFGTLDSSKVSAPGQPTIKDLLDLYNFRRIGPDTKVYGIIGKPVSHSKSPIVHNQAFKSVDFNGVYVHLLVDNLVSFLQAYSSSDFAGFSCTIPHKEAALQCCDEVDPLAKSIGAVNTILRRKSDGKLLGYNTDCIGSISAIEDGLRSSGDPSSVPSSSSPLASKTVVVIGAGGAGKALAYGAKEKGAKVVIANRTYERALELAEAIGGKALSLTDLDNYHPEDGMVLANTTSMGMQPNVEETPISKDALKHYALVFDAVYTPRITRLLREAEESGAITVSGSEMFVRQAYEQFEIFTGLPAPKELYWQIMSKY train_WT_idx000567 train +nadph O=C(CO)COP(=O)(O)O MYTSFHRIDLPRTIVVGGGVLDKAGGYVSGVAQRGSYVLVVSGPTVSSKYFERLRASLEAEGLTVGLKIIRDATVETAEEVAREALESRIEVVAGLGGGKSIDVAKYASKRAGSVFVSIPTVASHDGITSPFSSLKGFDKPISRPAKAPEAIIIDVDVIAEAPRRYNIAGFGDLIGKYTAVLDWRLAHKLRLEYYGEYAASLALLSAKHVSQYAEEIALGTREGYRVLLEALVSSGVSMCIAGSTRPASGSEHLFAHALHIVARNKPLHGEAVGVGTIMMAYLHGKNWRRIRGLLKTVGAPTNAKELGVEDDEVVEALTIAARIRPERYTILGEKGLTREAAEALARKTGVI train_WT_idx000568 train +nadph O=C(CO)COP(=O)(O)O MNRIAADVQRAFENAGEKTLPIKVEEIVLGKQAADSLLDYVKRKNNQHIVLVCDANTHRIAGIDLENRLNQEGFQAECLIIPENEAGDVTADERSLIHVLIHTKQPTDVMIAVGSGTIHDIVRFAAFQRDLPFISYPTAPSVDGFTSAGAPIILYGTKTTIQTKAPSALFADLDLLKAAPQSMVAAGFGDMLGKITSLADWEISRHLAGEPYSPAGAKIVQEALAACIEHTEDIAMKTETGIRVLMESLLVSGLVMLALDHSRPASGGEHHISHWIEMELMEKKRPQILHGAKVGCAAVLLTDTYRKLAQDDGLNEFSPSRREAIQSAYQTLPRGEVLADWLRSAGGPAYFDEIGVGQDSVKNAFRHAHTLRDRCTGLRIINENKTLINHGLYE train_WT_idx000570 train +nadph O=P(O)(O)OC[C@@H](O)CO MNRIAADVQRAFENAGEKTLPIKVEEIVLGKQAADSLLDYVKRKNNQHIVLVCDANTHRIAGIDLENRLNQEGFQAECLIIPENEAGDVTADERSLIHVLIHTKQPTDVMIAVGSGTIHDIVRFAAFQRDLPFISYPTAPSVDGFTSAGAPIILYGTKTTIQTKAPSALFADLDLLKAAPQSMVAAGFGDMLGKITSLADWEISRHLAGEPYSPAGAKIVQEALAACIEHTEDIAMKTETGIRVLMESLLVSGLVMLALDHSRPASGGEHHISHWIEMELMEKKRPQILHGAKVGCAAVLLTDTYRKLAQDDGLNEFSPSRREAIQSAYQTLPRGEVLADWLRSAGGPAYFDEIGVGQDSVKNAFRHAHTLRDRCTGLRIINENKTLINHGLYE train_WT_idx000571 train +xylitol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MYTSFHRIDLPRTIVVGGGVLDKAGGYVSGVAQRGSYVLVVSGPTVSSKYFERLRASLEAEGLTVGLKIIRDATVETAEEVAREALESRIEVVAGLGGGKSIDVAKYASKRAGSVFVSIPTVASHDGITSPFSSLKGFDKPISRPAKAPEAIIIDVDVIAEAPRRYNIAGFGDLIGKYTAVLDWRLAHKLRLEYYGEYAASLALLSAKHVSQYAEEIALGTREGYRVLLEALVSSGVSMCIAGSTRPASGSEHLFAHALHIVARNKPLHGEAVGVGTIMMAYLHGKNWRRIRGLLKTVGAPTNAKELGVEDDEVVEALTIAARIRPERYTILGEKGLTREAAEALARKTGVI train_WT_idx000572 train +xylitol O=P(O)(O)OC[C@@H](O)CO MYTSFHRIDLPRTIVVGGGVLDKAGGYVSGVAQRGSYVLVVSGPTVSSKYFERLRASLEAEGLTVGLKIIRDATVETAEEVAREALESRIEVVAGLGGGKSIDVAKYASKRAGSVFVSIPTVASHDGITSPFSSLKGFDKPISRPAKAPEAIIIDVDVIAEAPRRYNIAGFGDLIGKYTAVLDWRLAHKLRLEYYGEYAASLALLSAKHVSQYAEEIALGTREGYRVLLEALVSSGVSMCIAGSTRPASGSEHLFAHALHIVARNKPLHGEAVGVGTIMMAYLHGKNWRRIRGLLKTVGAPTNAKELGVEDDEVVEALTIAARIRPERYTILGEKGLTREAAEALARKTGVI train_WT_idx000573 train +xylitol CC(=O)[C@@H](O)[C@H](O)COP(=O)(O)O MKQLTILGSTGSIGCSTLDVVRHNPEHFRVVALVAGKNVTRMVEQCLEFSPRYAVMDDEASAKLLKTMLQQQGSRTEVLSGQQAACDMAALEDVDQVMAAIVGAAGLLPTLAAIRAGKTILLANKESLVTCGRLFMDAVKQSKAQLLPVDSEHNAIFQSLPQPIQHNLGYADLEQNGVVSILLTGSGGPFRETPLRDLATMTPDQACRHPNWSMGRKISVDSATMMNKGLEYIEARWLFNASASQMEVLIHPQSVIHSMVRYQDGSVLAQLGEPDMRTPIAHTMAWPNRVNSGVKPLDFCKLSALTFAAPDYDRYPCLKLAMEAFEQGQAATTALNAANEITVAAFLAQQIRFTDIAALNLSVLEKMDMREPQCVDDVLSVDANAREVARKEVMRLAS train_WT_idx000574 train +xylitol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MKQLTILGSTGSIGCSTLDVVRHNPEHFRVVALVAGKNVTRMVEQCLEFSPRYAVMDDEASAKLLKTMLQQQGSRTEVLSGQQAACDMAALEDVDQVMAAIVGAAGLLPTLAAIRAGKTILLANKESLVTCGRLFMDAVKQSKAQLLPVDSEHNAIFQSLPQPIQHNLGYADLEQNGVVSILLTGSGGPFRETPLRDLATMTPDQACRHPNWSMGRKISVDSATMMNKGLEYIEARWLFNASASQMEVLIHPQSVIHSMVRYQDGSVLAQLGEPDMRTPIAHTMAWPNRVNSGVKPLDFCKLSALTFAAPDYDRYPCLKLAMEAFEQGQAATTALNAANEITVAAFLAQQIRFTDIAALNLSVLEKMDMREPQCVDDVLSVDANAREVARKEVMRLAS train_WT_idx000575 train +nadp+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 VLVGSGMIGGVMATLIVQKNLGDVVMFDIVKNMPLGKALDTSHTNVMAYSNCQVTGSNTYEDLKGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNYCPNAFIIVVTNPADVMVQLLHQHSGVSKNKIVGLGGVLDTSRLKYYISQKLNVCPRDVNAHIVGAHGNKMVVLKRYITVGGIPLQEFINNKKITDAELDAIFDRTVNTALEIVNYHASPYVAPAAAIIEMAESYLKDLKKVLICSTLLEGQYGHTGVFGGTPLVLGCNGVEQVFELQLNAEEKKMFDDAI train_WT_idx000578 train +nadp+ CC(=O)C(=O)[O-] VLVGSGMIGGVMATLIVQKNLGDVVMFDIVKNMPYGKALDTSHMNVMAYSNCKVTGSNSYEDLKGADVVIVTAGFTKVPGKSDKEWNRDDLLPLNNKIMIEIGGHVKNYCPNAFIIVVTNPVDVMVQLLHKHSGVPKNKIVGLGGVLDTSRLKYYISQKLNVCPRDVNALIVAAHGNKMVPLKRYITVGGIPLQEFINNKKITDAELDAIFDRTVNTALEIVNLHASPYVAPAAAIIEMAESYIKDLKKVLICSTLLEGQYGHSDIFGGTPLVLGANGVEQVIELQLNSEEKKKFDEAI train_WT_idx000579 train +dimethylglyoxal CC(=O)Oc1c(-c2c(C)cc3c(C(C)C)c(O)c(O)c(C#N)c3c2OC(C)=O)c(C)cc2c(C(C)C)c(O)c(O)c(C#N)c12 VLVGSGMIGGVMATLIVQKNLGDVVMFDVVKNMPQGKALDTSHSNVMAYSNCKVTGSNSYDDLKGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNLCPNAFIIVVTNPVDVMVQLLFEHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNALIVGAHGNKMVLLKRYITVGGIPLQEFINNKKITDEEVEGIFDRTVNTALEIVNLLASPYVAPAAAIIEMAESYLKDIKKVLVCSTLLEGQYGHSNIFGGTPLVIGGTGVEQVIELQLNAEEKTKFDEAV train_WT_idx000580 train +1,4-dibromo-2,3-butanedione C[C@H](O)C(=O)[O-] MAPKAKIVLVGSGMIGGVMATLIVQKNLGDVVLFDIVKNMPHGKALDTSHTNVMAYSNCKVSGSNTYDDLAGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKKNCPNAFIIVVTNPVDVMVQLLHQHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNAHIVGAHGNKMVLLKRYITVGGIPLQEFINNKLISDAELEAIFDRTVNTALEIVNLHASPYVAPAAAIIEMAESYLKDLKKVLICSTLLEGQYGHSDIFGGTPVVLGANGVEQVIELQLNSEEKAKFDEAIAETKRMKALA train_WT_idx000582 train +2,3-pentanedione C[C@H](O)C(=O)[O-] LLVYDNLLLNDKNEMNKDSSYDKKTNALDNYKNDSTIDMEKK train_WT_idx000583 train +2,3-pentanedione C[C@H](O)C(=O)[O-] VLVGSGMIGGVMATLIVQKNLGDVVMFDIVKNMPLGKALDTSHTNVMAYSNCQVTGSNTYEDLKGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNYCPNAFIIVVTNPADVMVQLLHQHSGVSKNKIVGLGGVLDTSRLKYYISQKLNVCPRDVNAHIVGAHGNKMVVLKRYITVGGIPLQEFINNKKITDAELDAIFDRTVNTALEIVNYHASPYVAPAAAIIEMAESYLKDLKKVLICSTLLEGQYGHTGVFGGTPLVLGCNGVEQVFELQLNAEEKKMFDDAI train_WT_idx000584 train +2,3-pentanedione C[C@H](O)C(=O)[O-] VLVGSGMIGGVMATLIVQKNLGDVVMFDVVKNMPQGKALDTSHSNVMAYSNCKVTGSNSYDDLKGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNLCPNAFIIVVTNPVDVMVQLLFEHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNALIVGAHGNKMVLLKRYITVGGIPLQEFINNKKITDEEVEGIFDRTVNTALEIVNLLASPYVAPAAAIIEMAESYLKDIKKVLVCSTLLEGQYGHSNIFGGTPLVIGGTGVEQVIELQLNAEEKTKFDEAV train_WT_idx000585 train +2,3-hexanedione C[C@H](O)C(=O)[O-] MTPKPKIVLVGSGMIGGVMATLIVQKNLGDVVMFDVVKNMPQGKALDTSHSNVMAYSNCKVTGSNSYDDLKGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNLCPNAFIIVVTNPVDVMVQLLFEHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNALIVGAHGNKMVLLKRYITVGGIPLQEFINNKKITDEEVEGIFDRTVNTALEIVNLLASPYVAPAAAIIEMAESYLKDIKKVLVCSTLLEGQYGHSNIFGGTPLVIGGTGVEQVIELQLNAEEKTKFDEAVAETKRMKALI train_WT_idx000586 train +2,3-hexanedione N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAPKAKIVLVGSGMIGGVMATLIVQKNLGDVVLFDIVKNMPHGKALDTSHTNVMAYSNCKVSGSNTYDDLAGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKKNCPNAFIIVVTNPVDVMVQLLHQHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNAHIVGAHGNKMVLLKRYITVGGIPLQEFINNKLISDAELEAIFDRTVNTALEIVNLHASPYVAPAAAIIEMAESYLKDLKKVLICSTLLEGQYGHSDIFGGTPVVLGANGVEQVIELQLNSEEKAKFDEAIAETKRMKALA train_WT_idx000587 train +2,3-hexanedione N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 VLVGSGMIGGVMATLIVQKNLGDVVMFDIVKNMPYGKALDTSHMNVMAYSNCKVTGSNSYEDLKGADVVIVTAGFTKVPGKSDKEWNRDDLLPLNNKIMIEIGGHVKNYCPNAFIIVVTNPVDVMVQLLHKHSGVPKNKIVGLGGVLDTSRLKYYISQKLNVCPRDVNALIVAAHGNKMVPLKRYITVGGIPLQEFINNKKITDAELDAIFDRTVNTALEIVNLHASPYVAPAAAIIEMAESYIKDLKKVLICSTLLEGQYGHSDIFGGTPLVLGANGVEQVIELQLNSEEKKKFDEAI train_WT_idx000588 train +3,4-hexanedione N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MTPKPKIVLVGSGMIGGVMATLIVQKNLGDVVMFDVVKNMPQGKALDTSHSNVMAYSNCKVTGSNSYDDLKGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNLCPNAFIIVVTNPVDVMVQLLFEHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNALIVGAHGNKMVLLKRYITVGGIPLQEFINNKKITDEEVEGIFDRTVNTALEIVNLLASPYVAPAAAIIEMAESYLKDIKKVLVCSTLLEGQYGHSNIFGGTPLVIGGTGVEQVIELQLNAEEKTKFDEAVAETKRMKALI train_WT_idx000590 train +3,4-hexanedione N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 LLVYDNLLLNDKNEMNKDSSYDKKTNALDNYKNDSTIDMEKK train_WT_idx000591 train +2,3-heptanedione N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 VLVGSGMIGGVMATLIVQKNLGDVVMFDIVKNMPYGKALDTSHMNVMAYSNCKVTGSNSYEDLKGADVVIVTAGFTKVPGKSDKEWNRDDLLPLNNKIMIEIGGHVKNYCPNAFIIVVTNPVDVMVQLLHKHSGVPKNKIVGLGGVLDTSRLKYYISQKLNVCPRDVNALIVAAHGNKMVPLKRYITVGGIPLQEFINNKKITDAELDAIFDRTVNTALEIVNLHASPYVAPAAAIIEMAESYIKDLKKVLICSTLLEGQYGHSDIFGGTPLVLGANGVEQVIELQLNSEEKKKFDEAI train_WT_idx000593 train +isatin N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 VLVGSGMIGGVMATLIVQKNLGDVVMFDVVKNMPQGKALDTSHSNVMAYSNCKVTGSNSYDDLKGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNLCPNAFIIVVTNPVDVMVQLLFEHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNALIVGAHGNKMVLLKRYITVGGIPLQEFINNKKITDEEVEGIFDRTVNTALEIVNLLASPYVAPAAAIIEMAESYLKDIKKVLVCSTLLEGQYGHSNIFGGTPLVIGGTGVEQVIELQLNAEEKTKFDEAV train_WT_idx000594 train +1-phenyl-1,2-propanedione N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MTPKPKIVLVGSGMIGGVMATLIVQKNLGDVVMFDVVKNMPQGKALDTSHSNVMAYSNCKVTGSNSYDDLKGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNLCPNAFIIVVTNPVDVMVQLLFEHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNALIVGAHGNKMVLLKRYITVGGIPLQEFINNKKITDEEVEGIFDRTVNTALEIVNLLASPYVAPAAAIIEMAESYLKDIKKVLVCSTLLEGQYGHSNIFGGTPLVIGGTGVEQVIELQLNAEEKTKFDEAVAETKRMKALI train_WT_idx000595 train +1-phenyl-1,2-propanedione CC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAPKAKIVLVGSGMIGGVMATLIVQKNLGDVVLFDIVKNMPHGKALDTSHTNVMAYSNCKVSGSNTYDDLAGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKKNCPNAFIIVVTNPVDVMVQLLHQHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNAHIVGAHGNKMVLLKRYITVGGIPLQEFINNKLISDAELEAIFDRTVNTALEIVNLHASPYVAPAAAIIEMAESYLKDLKKVLICSTLLEGQYGHSDIFGGTPVVLGANGVEQVIELQLNSEEKAKFDEAIAETKRMKALA train_WT_idx000596 train +propioin CC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 VLVGSGMIGGVMATLIVQKNLGDVVMFDIVKNMPLGKALDTSHTNVMAYSNCQVTGSNTYEDLKGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNYCPNAFIIVVTNPADVMVQLLHQHSGVSKNKIVGLGGVLDTSRLKYYISQKLNVCPRDVNAHIVGAHGNKMVVLKRYITVGGIPLQEFINNKKITDAELDAIFDRTVNTALEIVNYHASPYVAPAAAIIEMAESYLKDLKKVLICSTLLEGQYGHTGVFGGTPLVLGCNGVEQVFELQLNAEEKKMFDDAI train_WT_idx000598 train +acetoin CC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 VLVGSGMIGGVMATLIVQKNLGDVVMFDVVKNMPQGKALDTSHSNVMAYSNCKVTGSNSYDDLKGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNLCPNAFIIVVTNPVDVMVQLLFEHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNALIVGAHGNKMVLLKRYITVGGIPLQEFINNKKITDEEVEGIFDRTVNTALEIVNLLASPYVAPAAAIIEMAESYLKDIKKVLVCSTLLEGQYGHSNIFGGTPLVIGGTGVEQVIELQLNAEEKTKFDEAV train_WT_idx000599 train +acetoin CC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MTPKPKIVLVGSGMIGGVMATLIVQKNLGDVVMFDVVKNMPQGKALDTSHSNVMAYSNCKVTGSNSYDDLKGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNLCPNAFIIVVTNPVDVMVQLLFEHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNALIVGAHGNKMVLLKRYITVGGIPLQEFINNKKITDEEVEGIFDRTVNTALEIVNLLASPYVAPAAAIIEMAESYLKDIKKVLVCSTLLEGQYGHSNIFGGTPLVIGGTGVEQVIELQLNAEEKTKFDEAVAETKRMKALI train_WT_idx000600 train +acetoin N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MKNNGGARVVVIGAGFVGASYVFALMNQGIADEIVLIDANESKAIGDAMDFNHGKVFAPKPVDIWHGDYDDCRDADLVVICAGANQKPGETRLDLVDKNIAIFRSIVESVMASGFQGLFLVATNPVDILTYATWKFSGLPHERVIGSGTILDTARFRFLLGEYFSVAPQNVHAYIIGEHGDTELPVWSQAYIGVMPIRKLVESKGEEAQKDLERIFVNVRDAAYQIIEKKGATYYGIAMGLARVTRAILHNENAILTVSAYLDGLYGERDVYIGVPAVINRNGIREVIEIELNDDEKNRFHHSAATLKSVLARAFTR train_WT_idx000602 train +acetoin N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MATLKEKLMTPVAAASAVPSSKITVVGVGQVGMACAVSILGKGLCDELALVDVLEDKLKGEMMDLQHGSLFLQTHKIVADKDYAVTANSKIVVVTAGVRQQEGESRLNLVQRNVGVFKGIIPQIVKYSPNCTILVVSNPVDILTYVTWKLSGLPKHRVIGSGCNLDTARFRYLMAERLGIHPTSCHGWILGEHGDSSVAVWSGVNVAGVSLQELNPAMGTDKDSENWKEVHKQVVESAYEVIRLKGYTNWAIGLSVAELCETMLKNLCRVHSVSTLVKGTYGIENDVFLSLPCVLSASGLTSVINQKLKDDEVAQLKKSADTLWSIQKDLKDM train_WT_idx000604 train +acetoin N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MATLKDKLIGHLATSQEPRSYNKITVVGVGAVGMACAISILMKDLADEVALVDVMEDKLKGEMMDLQHGSLFLHTAKIVSGKDYSVSAGSKLVVITAGARQQEGESRLNLVQRNVNIFKFIIPDIVKHSPDCIILVVSNPVDVLTYVAWKLSGLPMHRIIGSGCNLDSARFRYLMGERLGVHSSSCHGWVIGEHGDSSVPVWSGMNVAGVSLKELHPELGTDKDKENWKKLHKDVVDSAYEVIKLKGYTSWAIGLSVADLAETIMKNLCRVHPVSTMVKDFYGIKNDVFLSLPCVLDNHGISNIVKMKLKPDEEQQLQKSATTLWDIQKDLKF train_WT_idx000605 train +acetoin CC(=O)C(=O)[O-] MSLKDHLIHNVHKEEHAHAHNKISVVGVGAVGMACAISILMKDLADELTLVDVVEDKLKGEMLDLQHGSLFLKTPKIISGKDYSVTAHSKLVIVTAGARQQEGESRLNLVQRNVNIFKFIIPNVVKYSPDCKLLIVSNPVDILTYVAWKISGFPKHRVIGSGCNLDSARFRHLMGERLGIHPLSCHGWIVGEHGDSSVPVWSGVNVAGVSLKALHPDMGTDADKEHWKEVHKQVVDSAYEVIKLKGYTSWAIGLSVADLAETIMKNLRRVHPISTAVKGMHGIKDDVFLSVPCVLGSSGITDVVKMILKPDEEEKIKKSADTLWGIQKELQF train_WT_idx000606 train +acetoin CC(=O)C(=O)[O-] MATLKEKLIAPVAEEETRIPNNKITVVGVGQVGMACAISILGKSLTDELALVDVLEDKLKGEMMDLQHGSLFLQTPKIVADKDYSVTANSKIVVVTAGVRQQEGESRLNLVQRNVNVFKFIIPQIVKYSPDCIIIVVSNPVDILTYVTWKLSGLPKHRVIGSGCNLDSARFRYLMAEKLGIHPSSCHGWILGEHGDSSVAVWSGVNVAGVSLQELNPEMGTDNDSENWKEVHKMVVESAYEVIKLKGYTNWAIGLSVADLIESMLKNLSRIHPVSTMVKGMYGIENEVFLSLPCILNARGLTSVINQKLKDEEVAQLKKSADTLWGIQKDLKDL train_WT_idx000607 train +acetoin O=C(O)CCC(=O)C(=O)O MKNNGGARVVVIGAGFVGASYVFALMNQGIADEIVLIDANESKAIGDAMDFNHGKVFAPKPVDIWHGDYDDCRDADLVVICAGANQKPGETRLDLVDKNIAIFRSIVESVMASGFQGLFLVATNPVDILTYATWKFSGLPHERVIGSGTILDTARFRFLLGEYFSVAPQNVHAYIIGEHGDTELPVWSQAYIGVMPIRKLVESKGEEAQKDLERIFVNVRDAAYQIIEKKGATYYGIAMGLARVTRAILHNENAILTVSAYLDGLYGERDVYIGVPAVINRNGIREVIEIELNDDEKNRFHHSAATLKSVLARAFTR train_WT_idx000608 train +methylglyoxal O=C(O)CCCC(=O)C(=O)O MKNNGGARVVVIGAGFVGASYVFALMNQGIADEIVLIDANESKAIGDAMDFNHGKVFAPKPVDIWHGDYDDCRDADLVVICAGANQKPGETRLDLVDKNIAIFRSIVESVMASGFQGLFLVATNPVDILTYATWKFSGLPHERVIGSGTILDTARFRFLLGEYFSVAPQNVHAYIIGEHGDTELPVWSQAYIGVMPIRKLVESKGEEAQKDLERIFVNVRDAAYQIIEKKGATYYGIAMGLARVTRAILHNENAILTVSAYLDGLYGERDVYIGVPAVINRNGIREVIEIELNDDEKNRFHHSAATLKSVLARAFTR train_WT_idx000609 train +nadph [Co+2] MTAAAGNKDHQKVILVGDGAVGSSYAFALVTQNIAQEVGIIDINVPKTEGDALDLSHALAFTSPKKIYAATYDDCHDADLVVLTAGAPQKPGETRLDLVHKNLKINKEIVTTIVDSGFNGIFLVAANPVDILTYSTWKFSGFPKERVIGSGTSLDSARFRQAIAELVDVDARNVHAYILGEHGDTEFPVWSHANVAGLQIYEWVKNNPDVDEEAMVNLFFNVRDAAYTIIEKKGATFYGIAVALARITKAILNDENSVLPLSVYLEGEYGQNDIYIGAPAIINRQGVKQVIEIPLTDAEQEKMEASASALKEVIETAFAKFEAEEAK train_WT_idx000611 train +nadh N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MTAAAGNKDHQKVILVGDGAVGSSYAFALVTQNIAQEVGIIDINVPKTEGDALDLSHALAFTSPKKIYAATYDDCHDADLVVLTAGAPQKPGETRLDLVHKNLKINKEIVTTIVDSGFNGIFLVAANPVDILTYSTWKFSGFPKERVIGSGTSLDSARFRQAIAELVDVDARNVHAYILGEHGDTEFPVWSHANVAGLQIYEWVKNNPDVDEEAMVNLFFNVRDAAYTIIEKKGATFYGIAVALARITKAILNDENSVLPLSVYLEGEYGQNDIYIGAPAIINRQGVKQVIEIPLTDAEQEKMEASASALKEVIETAFAKFEAEEAK train_WT_idx000613 train +nadh N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MKVFNKKVAIIGTGFVGTSIAYSMINQGIANELILVDIDKAKSEGEAIDLLDGVSWGQENVNVWAGDYQDCQDADIVVITAGANQKPGQSRLDLVSINAEIMKTIVNNIMKSGFDGILVIASNPVDVLTYVAWQASGLPVSRVIGTGTTLDTTRFRKELSQRLAIDPRNVHGYIIGEHGDSEVAVWSHTMIGTKPILEIVDTTERLTSDDLPIISDKVKNTAYEIIDRKQATYYGIGMSTARIVKAILNNEQAILPVSAYLDGQYGQQDVFTGIPAVVGNQGVTDIIELNLNAAEKELFQKSVTQLKQVMASLQPNA train_WT_idx000614 train +nadh CC(=O)C(=O)[O-] MTGTVSRRKKIAMIGSGMIGGTMGYLCVLRELADVVLFDVVTGMPEGKALDDSQATSIADTNVSVTSANQYEKIAGSDVVIITAGLTKVPGKSDKEWSRNDLLPFNAKIIREVAQGVKKYCPLAFVIVVTNPLDCMVKCFHEASGLPKNMVCGMANVLDSARFRRFIADQLEISPRDIQATVIGTHGDHMLPLARYVTVSGFPLREFIKKGKMTEAKLAEIVERTKKAGGEIVRLLGQGSAYYAPALSAITMAQAFLKDEKRVLPCSVYCQGEYGLHDMFIGLPAVIGGGGIEQVIELELTHEEQECFRKSVDDVVELNKSLAALG train_WT_idx000615 train +nadh N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MTGTVSRRKKIAMIGSGMIGGTMGYLCVLRELADVVLFDVVTGMPEGKALDDSQATSIADTNVSVTSANQYEKIAGSDVVIITAGLTKVPGKSDKEWSRNDLLPFNAKIIREVAQGVKKYCPLAFVIVVTNPLDCMVKCFHEASGLPKNMVCGMANVLDSARFRRFIADQLEISPRDIQATVIGTHGDHMLPLARYVTVSGFPLREFIKKGKMTEAKLAEIVERTKKAGGEIVRLLGQGSAYYAPALSAITMAQAFLKDEKRVLPCSVYCQGEYGLHDMFIGLPAVIGGGGIEQVIELELTHEEQECFRKSVDDVVELNKSLAALG train_WT_idx000616 train +nadh N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MTGTVSRRKKIAMIGSGMIGGTMGYLCVLRELADVVLFDVVTGMPEGKALDDSQATSIADTNVSVTSANQYEKIAGSDVVIITAGLTKVPGKSDKEWSRNDLLPFNAKIIREVAQGVKKYCPLAFVIVVTNPLDCMVKCFHEASGLPKNMVCGMANVLDSARFRRFIADQLEISPRDIQATVIGTHGDHMLPLARYVTVSGFPLREFIKKGKMTEAKLAEIVERTKKAGGEIVRLLGQGSAYYAPALSAITMAQAFLKDEKRVLPCSVYCQGEYGLHDMFIGLPAVIGGGGIEQVIELELTHEEQECFRKSVDDVVELNKSLAALG train_WT_idx000617 train +nadh O=C([O-])C(=O)CO MTGTVSRRKKIAMIGSGMIGGTMGYLCVLRELADVVLFDVVTGMPEGKALDDSQATSIADTNVSVTSANQYEKIAGSDVVIITAGLTKVPGKSDKEWSRNDLLPFNAKIIREVAQGVKKYCPLAFVIVVTNPLDCMVKCFHEASGLPKNMVCGMANVLDSARFRRFIADQLEISPRDIQATVIGTHGDHMLPLARYVTVSGFPLREFIKKGKMTEAKLAEIVERTKKAGGEIVRLLGQGSAYYAPALSAITMAQAFLKDEKRVLPCSVYCQGEYGLHDMFIGLPAVIGGGGIEQVIELELTHEEQECFRKSVDDVVELNKSLAALG train_WT_idx000618 train +dihydroxyacetone CCC(=O)C(=O)O MTGTVSRRKKIAMIGSGMIGGTMGYLCVLRELADVVLFDVVTGMPEGKALDDSQATSIADTNVSVTSANQYEKIAGSDVVIITAGLTKVPGKSDKEWSRNDLLPFNAKIIREVAQGVKKYCPLAFVIVVTNPLDCMVKCFHEASGLPKNMVCGMANVLDSARFRRFIADQLEISPRDIQATVIGTHGDHMLPLARYVTVSGFPLREFIKKGKMTEAKLAEIVERTKKAGGEIVRLLGQGSAYYAPALSAITMAQAFLKDEKRVLPCSVYCQGEYGLHDMFIGLPAVIGGGGIEQVIELELTHEEQECFRKSVDDVVELNKSLAALG train_WT_idx000619 train +dihydroxyacetone O=C(O)C(=O)Cc1ccccc1 MTGTVSRRKKIAMIGSGMIGGTMGYLCVLRELADVVLFDVVTGMPEGKALDDSQATSIADTNVSVTSANQYEKIAGSDVVIITAGLTKVPGKSDKEWSRNDLLPFNAKIIREVAQGVKKYCPLAFVIVVTNPLDCMVKCFHEASGLPKNMVCGMANVLDSARFRRFIADQLEISPRDIQATVIGTHGDHMLPLARYVTVSGFPLREFIKKGKMTEAKLAEIVERTKKAGGEIVRLLGQGSAYYAPALSAITMAQAFLKDEKRVLPCSVYCQGEYGLHDMFIGLPAVIGGGGIEQVIELELTHEEQECFRKSVDDVVELNKSLAALG train_WT_idx000620 train +dihydroxyacetone C[C@H](O)C(=O)[O-] MTGTVSRRKKIAMIGSGMIGGTMGYLCVLRELADVVLFDVVTGMPEGKALDDSQATSIADTNVSVTSANQYEKIAGSDVVIITAGLTKVPGKSDKEWSRNDLLPFNAKIIREVAQGVKKYCPLAFVIVVTNPLDCMVKCFHEASGLPKNMVCGMANVLDSARFRRFIADQLEISPRDIQATVIGTHGDHMLPLARYVTVSGFPLREFIKKGKMTEAKLAEIVERTKKAGGEIVRLLGQGSAYYAPALSAITMAQAFLKDEKRVLPCSVYCQGEYGLHDMFIGLPAVIGGGGIEQVIELELTHEEQECFRKSVDDVVELNKSLAALG train_WT_idx000621 train +dihydroxyacetone CC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MTGTVSRRKKIAMIGSGMIGGTMGYLCVLRELADVVLFDVVTGMPEGKALDDSQATSIADTNVSVTSANQYEKIAGSDVVIITAGLTKVPGKSDKEWSRNDLLPFNAKIIREVAQGVKKYCPLAFVIVVTNPLDCMVKCFHEASGLPKNMVCGMANVLDSARFRRFIADQLEISPRDIQATVIGTHGDHMLPLARYVTVSGFPLREFIKKGKMTEAKLAEIVERTKKAGGEIVRLLGQGSAYYAPALSAITMAQAFLKDEKRVLPCSVYCQGEYGLHDMFIGLPAVIGGGGIEQVIELELTHEEQECFRKSVDDVVELNKSLAALG train_WT_idx000622 train +dihydroxyacetone N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAPKAKIVLVGSGMIGGVMATLIVQKNLGDVVMFDIVKNMPHGKALDTSHTNVMAYSNCKVSGSNTYDDLKDADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNNCPNAFIIVVTNPVDVMVQLLHQHSGVPKNKIVGLGGVLDTSRLKYYISQKLNVCPRDVNAHIVGAHGNKMVLLKRYITVGGIPLQEFINNKKITDQELDAIFDRTINTALEIVNLHASPYVAPAAAIIEMAESYIRDLRKVLICSTLLEGQYGHKDIFAGTPLVIGGNGVEQVIELQLNADEKKKFDEAVAETSRMKALI train_WT_idx000623 train +glyceraldehyde O=C([O-])C(=O)CO MAPKAKIVLVGSGMIGGVMATLIVQKNLGDVVLFDIVKNMPHGKALDTSHTNVMAYSNCKVSGSNTYDDLAGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKKNCPNAFIIVVTNPVDVMVQLLHQHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNAHIVGAHGNKMVLLKRYITVGGIPLQEFINNKLISDAELEAIFDRTVNTALEIVNLHASPYVAPAAAIIEMAESYLKDLKKVLICSTLLEGQYGHSDIFGGTPVVLGANGVEQVIELQLNSEEKAKFDEAIAETKRMKALA train_WT_idx000624 train +glyceraldehyde CC(=O)C(=O)[O-] MATLKDQLIYNLLKEEQTPQNKITVVGVGAVGMACAISILMKDLADELALVDVIEDKLKGEMMDLQHGSLFLRTPKIVSGKDYNVTANSKLVIITAGARQQEGESRLNLVQRNVNIFKFIIPNVVKYSPNCKLLIVSNPVDILTYVAWKISGFPKNRVIGSGCNLDSARFRYLMGERLGVHPLSCHGWVLGEHGDSSVPVWSGMNVAGVSLKTLHPDLGTDKDKEQWKEVHKQVVESAYEVIKLKGYTSWAIGLSVADLAESIMKNLRRVHPVSTMIKGLYGIKDDVFLSVPCILGQNGISDLVKVTLTSEEEARLKKSADTLWGIQKELQF train_WT_idx000625 train +glyceraldehyde N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MATLKDQLIYNLLKEEQTPQNKITVVGVGAVGMACAISILMKDLADELALVDVIEDKLKGEMMDLQHGSLFLRTPKIVSGKDYNVTANSKLVIITAGARQQEGESRLNLVQRNVNIFKFIIPNVVKYSPNCKLLIVSNPVDILTYVAWKISGFPKNRVIGSGCNLDSARFRYLMGERLGVHPLSCHGWVLGEHGDSSVPVWSGMNVAGVSLKTLHPDLGTDKDKEQWKEVHKQVVESAYEVIKLKGYTSWAIGLSVADLAESIMKNLRRVHPVSTMIKGLYGIKDDVFLSVPCILGQNGISDLVKVTLTSEEEARLKKSADTLWGIQKELQF train_WT_idx000626 train +l-erythrulose O=C([O-])C(=O)CO MATLKDQLIYNLLKEEQTPQNKITVVGVGAVGMACAISILMKDLADELALVDVIEDKLKGEMMDLQHGSLFLRTPKIVSGKDYNVTANSKLVIITAGARQQEGESRLNLVQRNVNIFKFIIPNVVKYSPNCKLLIVSNPVDILTYVAWKISGFPKNRVIGSGCNLDSARFRYLMGERLGVHPLSCHGWVLGEHGDSSVPVWSGMNVAGVSLKTLHPDLGTDKDKEQWKEVHKQVVESAYEVIKLKGYTSWAIGLSVADLAESIMKNLRRVHPVSTMIKGLYGIKDDVFLSVPCILGQNGISDLVKVTLTSEEEARLKKSADTLWGIQKELQF train_WT_idx000627 train +l-erythrulose C[C@H](O)C(=O)[O-] MATLKEKLIAPVAEEEATVPNNKITVVGVGQVGMACAISILGKSLADELALVDVLEDKLKGEMMDLQHGSLFLQTPKIVADKDYSVTANSKIVVVTAGVRQQEGESRLNLVQRNVNVFKFIIPQIVKYSPDCIIIVVSNPVDILTYVTWKLSGLPKHRVIGSGCNLDSARFRYLMAEKLGIHPSSCHGWILGEHGDSSVAVWSGVNVAGVSLQELNPEMGTDNDSENWKEVHKMVVESAYEVIKLKGYTNWAIGLSVADLIESMLKNLSRIHPVSTMVKGMYGIENEVFLSLPCILNARGLTSVINQKLKDDEVAQLKKSADTLWDIQKDLKDL train_WT_idx000629 train +l-erythrulose C[C@H](O)C(=O)[O-] MATLKDQLIYNLLKEEQTPQNKITVVGVGAVGMACAISILMKDLADELALVDVIEDKLKGEMMDLQHGSLFLRTPKIVSGKDYNVTANSKLVIITAGARQQEGESRLNLVQRNVNIFKFIIPNVVKYSPNCKLLIVSNPVDILTYVAWKISGFPKNRVIGSGCNLDSARFRYLMGERLGVHPLSCHGWVLGEHGDSSVPVWSGMNVAGVSLKTLHPDLGTDKDKEQWKEVHKQVVESAYEVIKLKGYTSWAIGLSVADLAESIMKNLRRVHPVSTMIKGLYGIKDDVFLSVPCILGQNGISDLVKVTLTSEEEARLKKSADTLWGIQKELQF train_WT_idx000630 train +d-erythrose N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MATLKEKLIAPVAEEEATVPNNKITVVGVGQVGMACAISILGKSLADELALVDVLEDKLKGEMMDLQHGSLFLQTPKIVADKDYSVTANSKIVVVTAGVRQQEGESRLNLVQRNVNVFKFIIPQIVKYSPDCIIIVVSNPVDILTYVTWKLSGLPKHRVIGSGCNLDSARFRYLMAEKLGIHPSSCHGWILGEHGDSSVAVWSGVNVAGVSLQELNPEMGTDNDSENWKEVHKMVVESAYEVIKLKGYTNWAIGLSVADLIESMLKNLSRIHPVSTMVKGMYGIENEVFLSLPCILNARGLTSVINQKLKDDEVAQLKKSADTLWDIQKDLKDL train_WT_idx000631 train +d-erythrose CC(=O)C(=O)[O-] MAREEKPRKVILVGDGAVGSTFAFSMVQQGIAEELGIIDIAKEHVEGDAIDLADATPWTSPKNIYAADYPDCKDADLVVITAGAPQKPGETRLDLVNKNLKILSSIVEPVVESGFEGIFLVVANPVDILTHATWRMSGFPKDRVIGSGTSLDTGRLQKVIGKMENVDPSSVNAYMLGEHGDTEFPAWSYNNVAGVKVADWVKAHNMPESKLEDIHQEVKDMAYDIINKKGATFYGIGTASAMIAKAILNDEHRVLPLSVPMDGEYGLHDLHIGTPAVVGRKGLEQVIEMPLSDKEQELMTASADQLKKVMDKAFKETGVKVRQ train_WT_idx000632 train +d-erythrose C[C@@H](O)C(=O)O MKIIAYAVRDDERPFFDTWMKENPDVEVKLVPELLTEDNVDLAKGFDGADVYQQKDYTAEVLNKLADEGVKNISLRNVGVDNLDVPTVKARGLNISNVPAYSPNAIAELSVTQLMQLLRQTPLFNKKLAKQDFRWAPDIAKELNTMTVGVIGTGRIGRAAIDIFKGFGAKVIGYDVYRNAELEKEGMYVDTLDELYAQADVITLHVPALKDNYHMLNADAFSKMKDGAYILNFARGTLIDSEDLIKALDSGKVAGAALDTYEYETKIFNKDLEGQTIDDKVFMNLFNRDNVLITPHTAFYTETAVHNMVHVSMNSNKQFIETGKADTQVKFD train_WT_idx000634 train +d-erythrose CC(=O)C(=O)[O-] MTKIFAYAIREDEKPFLKEWEDAHKDVEVEYTDKLLTPETVALAKGADGVVVYQQLDYTAETLQALADNGITKMSLRNVGVDNIDMAKAKELGFQITNVPVYSPNAIAEHAAIQAARILRQDKAMDEKVARHDLRWAPTIGREVRDQVVGVIGTGHIGQVFMQIMEGFGAKVIAYDIFRNPELEKKGYYVDSLDDLYKQADVISLHVPDVPANVHMINDESIAKMKQDVVIVNVSRGPLVDTDAVIRGLDSGKIFGYAMDVYEGEVGIFNEDWEGKEFPDARLADLIARPNVLVTPHTAFYTTHAVRNMVVKAFDNNLELVEGKEAETPVKVG train_WT_idx000635 train +d-erythrose O=C(O)C(=O)CBr MTKIFAYAIREDEKPFLKEWEDAHKDVEVEYTDKLLTPETVALAKGADGVVVYQQLDYTAETLQALADNGITKMSLRNVGVDNIDMAKAKELGFQITNVPVYSPNAIAEHAAIQAARILRQDKAMDEKVARHDLRWAPTIGREVRDQVVGVIGTGHIGQVFMQIMEGFGAKVIAYDIFRNPELEKKGYYVDSLDDLYKQADVISLHVPDVPANVHMINDESIAKMKQDVVIVNVSRGPLVDTDAVIRGLDSGKIFGYAMDVYEGEVGIFNEDWEGKEFPDARLADLIARPNVLVTPHTAFYTTHAVRNMVVKAFDNNLELVEGKEAETPVKVG train_WT_idx000636 train +d-threose N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MTKIFAYAIREDEKPFLKEWEDAHKDVEVEYTDKLLTPETVALAKGADGVVVYQQLDYTAETLQALADNGITKMSLRNVGVDNIDMAKAKELGFQITNVPVYSPNAIAEHAAIQAARILRQDKAMDEKVARHDLRWAPTIGREVRDQVVGVIGTGHIGQVFMQIMEGFGAKVIAYDIFRNPELEKKGYYVDSLDDLYKQADVISLHVPDVPANVHMINDESIAKMKQDVVIVNVSRGPLVDTDAVIRGLDSGKIFGYAMDVYEGEVGIFNEDWEGKEFPDARLADLIARPNVLVTPHTAFYTTHAVRNMVVKAFDNNLELVEGKEAETPVKVG train_WT_idx000637 train +d-threose N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MKIIAYAVRDDERPFFDTWMKENPDVEVKLVPELLTEDNVDLAKGFDGADVYQQKDYTAEVLNKLADEGVKNISLRNVGVDNLDVPTVKARGLNISNVPAYSPNAIAELSVTQLMQLLRQTPLFNKKLAKQDFRWAPDIAKELNTMTVGVIGTGRIGRAAIDIFKGFGAKVIGYDVYRNAELEKEGMYVDTLDELYAQADVITLHVPALKDNYHMLNADAFSKMKDGAYILNFARGTLIDSEDLIKALDSGKVAGAALDTYEYETKIFNKDLEGQTIDDKVFMNLFNRDNVLITPHTAFYTETAVHNMVHVSMNSNKQFIETGKADTQVKFD train_WT_idx000638 train +d-threose O=C([O-])C(=O)CO MKIIAYAVRDDERPFFDTWMKENPDVEVKLVPELLTEDNVDLAKGFDGADVYQQKDYTAEVLNKLADEGVKNISLRNVGVDNLDVPTVKARGLNISNVPAYSPNAIAELSVTQLMQLLRQTPLFNKKLAKQDFRWAPDIAKELNTMTVGVIGTGRIGRAAIDIFKGFGAKVIGYDVYRNAELEKEGMYVDTLDELYAQADVITLHVPALKDNYHMLNADAFSKMKDGAYILNFARGTLIDSEDLIKALDSGKVAGAALDTYEYETKIFNKDLEGQTIDDKVFMNLFNRDNVLITPHTAFYTETAVHNMVHVSMNSNKQFIETGKADTQVKFD train_WT_idx000639 train +d-threose CCC(=O)C(=O)O MKIIAYAVRDDERPFFDTWMKENPDVEVKLVPELLTEDNVDLAKGFDGADVYQQKDYTAEVLNKLADEGVKNISLRNVGVDNLDVPTVKARGLNISNVPAYSPNAIAELSVTQLMQLLRQTPLFNKKLAKQDFRWAPDIAKELNTMTVGVIGTGRIGRAAIDIFKGFGAKVIGYDVYRNAELEKEGMYVDTLDELYAQADVITLHVPALKDNYHMLNADAFSKMKDGAYILNFARGTLIDSEDLIKALDSGKVAGAALDTYEYETKIFNKDLEGQTIDDKVFMNLFNRDNVLITPHTAFYTETAVHNMVHVSMNSNKQFIETGKADTQVKFD train_WT_idx000640 train +d-threose CC(=O)C(=O)[O-] MTKVFAYAIRKDEEPFLNEWKEAHKDIDVDYTDKLLTPETAKLAKGADGVVVYQQLDYTADTLQALADAGVTKMSLRNVGVDNIDMDKAKELGFQITNVPVYSPNAIAEHAAIQAARVLRQDKRMDEKMAKRDLRWAPTIGREVRDQVVGVVGTGHIGQVFMRIMEGFGAKVIAYDIFKNPELEKKGYYVDSLDDLYKQADVISLHVPDVPANVHMINDKSIAEMKDGVVIVNCSRGRLVDTDAVIRGLDSGKIFGFVMDTYEDEVGVFNKDWEGKEFPDKRLADLIDRPNVLVTPHTAFYTTHAVRNMVVKAFNNNLKLINGEKPDSPVALNKNKF train_WT_idx000641 train +d-threose O=C(O)C(=O)CBr MTKVFAYAIRKDEEPFLNEWKEAHKDIDVDYTDKLLTPETAKLAKGADGVVVYQQLDYTADTLQALADAGVTKMSLRNVGVDNIDMDKAKELGFQITNVPVYSPNAIAEHAAIQAARVLRQDKRMDEKMAKRDLRWAPTIGREVRDQVVGVVGTGHIGQVFMRIMEGFGAKVIAYDIFKNPELEKKGYYVDSLDDLYKQADVISLHVPDVPANVHMINDKSIAEMKDGVVIVNCSRGRLVDTDAVIRGLDSGKIFGFVMDTYEDEVGVFNKDWEGKEFPDKRLADLIDRPNVLVTPHTAFYTTHAVRNMVVKAFNNNLKLINGEKPDSPVALNKNKF train_WT_idx000642 train +l-threose CCC(=O)C(=O)O MTKVFAYAIRKDEEPFLNEWKEAHKDIDVDYTDKLLTPETAKLAKGADGVVVYQQLDYTADTLQALADAGVTKMSLRNVGVDNIDMDKAKELGFQITNVPVYSPNAIAEHAAIQAARVLRQDKRMDEKMAKRDLRWAPTIGREVRDQVVGVVGTGHIGQVFMRIMEGFGAKVIAYDIFKNPELEKKGYYVDSLDDLYKQADVISLHVPDVPANVHMINDKSIAEMKDGVVIVNCSRGRLVDTDAVIRGLDSGKIFGFVMDTYEDEVGVFNKDWEGKEFPDKRLADLIDRPNVLVTPHTAFYTTHAVRNMVVKAFNNNLKLINGEKPDSPVALNKNKF train_WT_idx000643 train +l-threose N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MTKVFAYAIRKDEEPFLNEWKEAHKDIDVDYTDKLLTPETAKLAKGADGVVVYQQLDYTADTLQALADAGVTKMSLRNVGVDNIDMDKAKELGFQITNVPVYSPNAIAEHAAIQAARVLRQDKRMDEKMAKRDLRWAPTIGREVRDQVVGVVGTGHIGQVFMRIMEGFGAKVIAYDIFKNPELEKKGYYVDSLDDLYKQADVISLHVPDVPANVHMINDKSIAEMKDGVVIVNCSRGRLVDTDAVIRGLDSGKIFGFVMDTYEDEVGVFNKDWEGKEFPDKRLADLIDRPNVLVTPHTAFYTTHAVRNMVVKAFNNNLKLINGEKPDSPVALNKNKF train_WT_idx000644 train +l-threose C[C@@H](O)C(=O)O MTKIFAYAIREDEKPFLKEWEDAHKDVEVEYTDKLLTPETVALAKGADGVVVYQQLDYTAETLQALADNGITKMSLRNVGVDNIDMAKAKELGFQITNVPVYSPNAIAEHAAIQAARILRQDKAMDEKVARHDLRWAPTIGREVRDQVVGVIGTGHIGQVFMQIMEGFGAKVIAYDIFRNPELEKKGYYVDSLDDLYKQADVISLHVPDVPANVHMINDESIAKMKQDVVIVNVSRGPLVDTDAVIRGLDSGKIFGYAMDVYEGEVGIFNEDWEGKEFPDARLADLIARPNVLVTPHTAFYTTHAVRNMVVKAFDNNLELVEGKEAETPVKVG train_WT_idx000645 train +l-threose O=C(O)C1(O)C[C@@H](O)C(O)[C@H](O)C1 MDVTAKYELIGLMAYPIRHSLSPEMQNKALEKAGLPFTYMAFEVDNDSFPGAIEGLKALKMRGTGVSMPNKQLACEYVDELTPAAKLVGAINTIVNDDGYLRGYNTDGTGHIRAIKESGFDIKGKTMVLLGAGGASTAIGAQGAIEGLKEIKLFNRRDEFFDKALAFAQRVNENTDCVVTVTDLADQQAFAEALASADILTNGTKVGMKPLENESLVNDISLLHPGLLVTECVYNPHMTKLLQQAQQAGCKTIDGYGMLLWQGAEQFTLWTGKDFPLEYVKQVMGFGA train_WT_idx000646 train +l-threose O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1 MDVTAKYELIGLMAYPIRHSLSPEMQNKALEKAGLPFTYMAFEVDNDSFPGAIEGLKALKMRGTGVSMPNKQLACEYVDELTPAAKLVGAINTIVNDDGYLRGYNTDGTGHIRAIKESGFDIKGKTMVLLGAGGASTAIGAQGAIEGLKEIKLFNRRDEFFDKALAFAQRVNENTDCVVTVTDLADQQAFAEALASADILTNGTKVGMKPLENESLVNDISLLHPGLLVTECVYNPHMTKLLQQAQQAGCKTIDGYGMLLWQGAEQFTLWTGKDFPLEYVKQVMGFGA train_WT_idx000648 train +d-ribulose N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MDVTAKYELIGLMAYPIRHSLSPEMQNKALEKAGLPFTYMAFEVDNDSFPGAIEGLKALKMRGTGVSMPNKQLACEYVDELTPAAKLVGAINTIVNDDGYLRGYNTDGTGHIRAIKESGFDIKGKTMVLLGAGGASTAIGAQGAIEGLKEIKLFNRRDEFFDKALAFAQRVNENTDCVVTVTDLADQQAFAEALASADILTNGTKVGMKPLENESLVNDISLLHPGLLVTECVYNPHMTKLLQQAQQAGCKTIDGYGMLLWQGAEQFTLWTGKDFPLEYVKQVMGFGA train_WT_idx000649 train +d-ribulose CCCCCO MSATEGKVITCKAAVAWEAKKPLVIEDIEVAPPKAHEVRIKITATGVCHTDAFTLSGADPEGLFPVVLGHEGAGIVESVGEGVTNFKAGDHVIALYIPQCNECKFCKSGKTNLCQKIRLTQGAGVMPEGTSRLSCKGQQLFHFMGTSTFAEYTVVADISLTKINEKAPLEKVCLLGCGISTGYGAALNTAKVEAGSTCAVWGLGAVGLAVGLGCKKAGAGKIYGIDINPDKFELAKKFGFTDFVNPKDVADKGSIQNYLIDLTDGGFDYTFECIGNVNTMRSALEATHKGWGTSVVIGVAGAGQEISTRPFQLVVGRVWKGSAFGGWRSVSDVPKLVEDYLKKDLLVDEFITHELPLSQINEAFDLMHKGESIRSIIKY train_WT_idx000650 train +d-ribulose CCCCCCCCO MSATEGKVITCKAAVAWEAKKPLVIEDIEVAPPKAHEVRIKITATGVCHTDAFTLSGADPEGLFPVVLGHEGAGIVESVGEGVTNFKAGDHVIALYIPQCNECKFCKSGKTNLCQKIRLTQGAGVMPEGTSRLSCKGQQLFHFMGTSTFAEYTVVADISLTKINEKAPLEKVCLLGCGISTGYGAALNTAKVEAGSTCAVWGLGAVGLAVGLGCKKAGAGKIYGIDINPDKFELAKKFGFTDFVNPKDVADKGSIQNYLIDLTDGGFDYTFECIGNVNTMRSALEATHKGWGTSVVIGVAGAGQEISTRPFQLVVGRVWKGSAFGGWRSVSDVPKLVEDYLKKDLLVDEFITHELPLSQINEAFDLMHKGESIRSIIKY train_WT_idx000651 train +d-ribulose N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MATQGQVITCKAAVAYEPNKPLVIEDVQVAPPQAGEVRIKILYTALCHTDAYTWSGKDPEGLFPCILGHEAAGIVESVGEGVTEVQAGDHVIPCYQAECRECKFCKSGKTNLCGKVRSATGVGIMMNDRKSRFSVNGKPIYHFMGTSTFSQYTVVHDVSVAKIDPTAPLDKVCLLGCGVPTGLGAVWNTAKVEPGSNVAIFGLGTVGLAVAEGAKTAGASRIIGIDIDSKKYETAKKFGVNEFVNPKDHDKPIQEVIVDLTDGGVDYSFECIGNVSVMRAALECCHKGWGTSVIVGVAASGQEISTRPFQLVTGRVWKGTAFGGFKSRTQVPWLVEKYMNKEIKVDEYITHNLTLGEINKAFDLLHEGTCLRCVLDTSK train_WT_idx000653 train +d-xylulose N[C@@H](CO)C(=O)O MEKSIKIGFIGLGAMGKPMAINLLKEGVTVYAFDLMEANVAAVVAQGAQACENNQKVAAASDIIFTSLPNAGIVETVMNGPGGVLSACKAGTVIVDMSSVSPSSTLKMAKVAAEKGIDYVDAPVSGGTKGAEAGTLTIMVGASEAVFEKIQPVLSVIGKDIYHVGDTGAGDAVKIVNNLLLGCNMASLAEALVLGVKCGLKPETMQEIIGKSSGRSYAMEAKMEKFIMSGDFAGGFAMDLQHKDLGLALEAGKEGNVPLPMTAMATQIFEGGRAMGLGREDMSAVIKVWEQMTGVSVSGGQ train_WT_idx000654 train +d-xylulose N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MNRWGLIGASTIAREWVIGAIRATGGEVVSMMSTSAERGAAYATENGIGKSVTSVEELVGDPDVDAVYVSTTNELHREQTLAAIRAGKHVLCEKPLAMTLEDAREMVVAAREAGVVLGTNHHLRNAAAHRAMRDAIAEGRIGRPIAARVFHAVYLPPHLQGWRLERPEAGGGVILDITVHDADTLRFVLNDDPAEAVAISHSAGMGKEGVEDGVMGGVRFQSGVIAQFHDAFTTKFAETGFEVHGTEGSLIGRNVMTQKPVGTVTLRNAEGESQLPLDPANLYETALAAFHSAIEGHGQPSATGEDGVWSLATGLAVVKAAATGQAAEIETGL train_WT_idx000655 train +d-xylulose O=C1CO[C@H](CO)[C@@H](O)[C@@H]1O MNRWGLIGASTIAREWVIGAIRATGGEVVSMMSTSAERGAAYATENGIGKSVTSVEELVGDPDVDAVYVSTTNELHREQTLAAIRAGKHVLCEKPLAMTLEDAREMVVAAREAGVVLGTNHHLRNAAAHRAMRDAIAEGRIGRPIAARVFHAVYLPPHLQGWRLERPEAGGGVILDITVHDADTLRFVLNDDPAEAVAISHSAGMGKEGVEDGVMGGVRFQSGVIAQFHDAFTTKFAETGFEVHGTEGSLIGRNVMTQKPVGTVTLRNAEGESQLPLDPANLYETALAAFHSAIEGHGQPSATGEDGVWSLATGLAVVKAAATGQAAEIETGL train_WT_idx000656 train +d-xylulose O=CC(=O)[C@@H](O)[C@H](O)[C@H](O)CO MNRWGLIGASTIAREWVIGAIRATGGEVVSMMSTSAERGAAYATENGIGKSVTSVEELVGDPDVDAVYVSTTNELHREQTLAAIRAGKHVLCEKPLAMTLEDAREMVVAAREAGVVLGTNHHLRNAAAHRAMRDAIAEGRIGRPIAARVFHAVYLPPHLQGWRLERPEAGGGVILDITVHDADTLRFVLNDDPAEAVAISHSAGMGKEGVEDGVMGGVRFQSGVIAQFHDAFTTKFAETGFEVHGTEGSLIGRNVMTQKPVGTVTLRNAEGESQLPLDPANLYETALAAFHSAIEGHGQPSATGEDGVWSLATGLAVVKAAATGQAAEIETGL train_WT_idx000657 train +d-xylulose N[C@@H](CCO)C(=O)O MRVLKFGGTSVANAERFLRVADILESNARQGQVATVLSAPAKITNHLVAMIEKTISGQDALPNISDAERIFAELLTGLAAAQPGFPLAQLKTFVDQEFAQIKHVLHGISLLGQCPDSINAALICRGEKMSIAIMAGVLEARGHNVTVIDPVEKLLAVGHYLESTVDIAESTRRIAASRIPADHMVLMAGFTAGNEKGELVVLGRNGSDYSAAVLAACLRADCCEIWTDVDGVYTCDPRQVPDARLLKSMSYQEAMELSYFGAKVLHPRTITPIAQFQIPCLIKNTGNPQAPGTLIGASRDEDELPVKGISNLNNMAMFSVSGPGMKGMVGMAARVFAAMSRARISVVLITQSSSEYSISFCVPQSDCVRAERAMQEEFYLELKEGLLEPLAVTERLAIISVVGDGMRTLRGISAKFFAALARANINIVAIAQGSSERSISVVVNNDDATTGVRVTHQMLFNTDQVIEVFVIGVGGVGGALLEQLKRQQSWLKNKHIDLRVCGVANSKALLTNVHGLNLENWQEELAQAKEPFNLGRLIRLVKEYHLLNPVIVDCTSSQAVADQYADFLREGFHVVTPNKKANTSSMDYYHQLRYAAEKSRRKFLYDTNVGAGLPVIENLQNLLNAGDELMKFSGILSGSLSYIFGKLDEGMSFSEATTLAREMGYTEPDPRDDLSGMDVARKLLILARETGRELELADIEIEPVLPAEFNAEGDVAAFMANLSQLDDLFAARVAKARDEGKVLRYVGNIDEDGVCRVKIAEVDGNDPLFKVKNGENALAFYSHYYQPLPLVLRGYGAGNDVTAAGVFADLLRTLSWKLGV train_WT_idx000658 train +l-xylulose N[C@@H](CCO)C(=O)O MATLKPSFTVSPPNSNPIRFGSFPPQCFLRVPKPRRLILPRFRKTTGGGGGLIRCELPDFHLSATATTVSGVSTVNLVDQVQIPKGEMWSVHKFGGTCVGNSQRIRNVAEVIINDNSERKLVVVSAMSKVTDMMYDLIRKAQSRDDSYLSALEAVLEKHRLTARDLLDGDDLASFLSHLHNDISNLKAMLRAIYIAGHASESFSDFVAGHGELWSAQMLSYVVRKTGLECKWMDTRDVLIVNPTSSNQVDPDFGESEKRLDKWFSLNPSKIIIATGFIASTPQNIPTTLKRDGSDFSAAIMGALLRARQVTIWTDVDGVYSADPRKVNEAVILQTLSYQEAWEMSYFGANVLHPRTIIPVMRYNIPIVIRNIFNLSAPGTIICQPPEDDYDLKLTTPVKGFATIDNLALINVEGTGMAGVPGTASDIFGCVKDVGANVIMISQASSEHSVCFAVPEKEVNAVSEALRSRFSEALQAGRLSQIEVIPNCSILAAVGQKMASTPGVSCTLFSALAKANINVRAISQGCSEYNVTVVIKREDSVKALRAVHSRFFLSRTTLAMGIVGPGLIGATLLDQLRDQAAVLKQEFNIDLRVLGITGSKKMLLSDIGIDLSRWRELLNEKGTEADLDKFTQQVHGNHFIPNSVVVDCTADSAIASRYYDWLRKGIHVITPNKKANSGPLDQYLKLRDLQRKSYTHYFYEATVGAGLPIISTLRGLLETGDKILRIEGICSGTLSYLFNNFVGDRSFSEVVTEAKNAGFTEPDPRDDLSGTDVARKVIILARESGLKLDLADLPIRSLVPEPLKGCTSVEEFMEKLPQYDGDLAKERLDAENSGEVLRYVGVVDAVNQKGTVELRRYKKEHPFAQLAGSDNIIAFTTTRYKDHPLIVRGPGAGAQVTAGGIFSDILRLASYLGAPS train_WT_idx000659 train +l-xylulose N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MPVVSLAKVVTSPAVAGDLAVRVPFIYGKRLVSNRVSFGKLRRRSCIGQCVRSELQSPRVLGSVTDLALDNSVENGHLPKGDSWAVHKFGGTCVGNSERIKDVAAVVVKDDSERKLVVVSAMSKVTDMMYDLIHRAESRDDSYLSALSGVLEKHRATAVDLLDGDELSSFLARLNDDINNLKAMLRAIYIAGHATESFSDFVVGHGELWSAQMLAAVVRKSGLDCTWMDARDVLVVIPTSSNQVDPDFVESEKRLEKWFTQNSAKIIIATGFIASTPQNIPTTLKRDGSDFSAAIMSALFRSHQLTIWTDVDGVYSADPRKVSEAVVLKTLSYQEAWEMSYFGANVLHPRTIIPVMKYDIPIVIRNIFNLSAPGTMICRQIDDEDGFKLDAPVKGFATIDNLALVNVEGTGMAGVPGTASAIFSAVKEVGANVIMISQASSEHSVCFAVPEKEVKAVSEALNSRFRQALAGGRLSQIEIIPNCSILAAVGQKMASTPGVSATFFNALAKANINIRAIAQGCSEFNITVVVKREDCIRALRAVHSRFYLSRTTLAVGIIGPGLIGGTLLDQIRDQAAVLKEEFKIDLRVIGITGSSKMLMSESGIDLSRWRELMKEEGEKADMEKFTQYVKGNHFIPNSVMVDCTADADIASCYYDWLLRGIHVVTPNKKANSGPLDQYLKIRDLQRKSYTHYFYEATVGAGLPIISTLRGLLETGDKILRIEGIFSGTLSYLFNNFVGTRSFSEVVAEAKQAGFTEPDPRDDLSGTDVARKVTILARESGLKLDLEGLPVQNLVPKPLQACASAEEFMEKLPQFDEELSKQREEAEAAGEVLRYVGVVDAVEKKGTVELKRYKKDHPFAQLSGADNIIAFTTKRYKEQPLIVRGPGAGAQVTAGGIFSDILRLAFYLGAPS train_WT_idx000660 train +l-xylulose N[C@@H](CC=O)C(=O)O MSTKVVNVAVIGAGVVGSAFLDQLLAMKSTITYNLVLLAEAERSLISKDFSPLNVGSDWKAALAASTTKTLPLDDLIAHLKTSPKPVILVDNTSSAYIAGFYTKFVENGISIATPNKKAFSSDLATWKALFSNKPTNGFVYHEATVGAGLPIISFLREIIQTGDEVEKIEGIFSGTLSYIFNEFSTSQANDVKFSDVVKVAKKLGYTEPDPRDDLNGLDVARKVTIVGRISGVEVESPTSFPVQSLIPKPLESVKSADEFLEKLSDYDKDLTQLKKEAATENKVLRFIGKVDVATKSVSVGIEKYDYSHPFASLKGSDNVISIKTKRYTNPVVIQGAGAGAAVTAAGVLGDVIKIAQRL train_WT_idx000661 train +l-xylulose N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MGRLDGKVIILTAAAQGIGQAAALAFAREGAKVIATDINESKLQELEKYPGIQTRVLDVTKKKQIDQFANEVERLDVLFNVAGFVHHGTVLDCEEKDWDFSMNLNVRSMYLMIKAFLPKMLAQKSGNIINMSSVASSVKGVVNRCVYSTTKAAVIGLTKSVAADFIQQGIRCNCVCPGTVDTPSLQERIQARGNPEEARNDFLKRQKTGRFATAEEIAMLCVYLASDESAYVTGNPVIIDGGWSL train_WT_idx000663 train +l-xylulose C[C@H](O)c1ccccc1 MTQRLKDKLAVITGGANGIGRAIAERFAVEGADIAIADLVPAPEAEAAIRNLGRRVLTVKCDVSQPGDVEAFGKQVISTFGRCDILVNNAGIYPLIPFDELTFEQWKKTFEINVDSGFLMAKAFVPGMKRNGWGRIINLTSTTYWLKIEAYTHYISTKAANIGFTRALASDLGKDGITVNAIAPSLVRTATTEASALSAMFDVLPNMLQAIPRLQVPLDLTGAAAFLASDDASFITGQTLAVDGGMVRH train_WT_idx000664 train +l-xylulose N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MTQRLKDKLAVITGGANGIGRAIAERFAVEGADIAIADLVPAPEAEAAIRNLGRRVLTVKCDVSQPGDVEAFGKQVISTFGRCDILVNNAGIYPLIPFDELTFEQWKKTFEINVDSGFLMAKAFVPGMKRNGWGRIINLTSTTYWLKIEAYTHYISTKAANIGFTRALASDLGKDGITVNAIAPSLVRTATTEASALSAMFDVLPNMLQAIPRLQVPLDLTGAAAFLASDDASFITGQTLAVDGGMVRH train_WT_idx000665 train +nadp+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MASVESRIIAITGGASGIGAATCRLLAERGAAVLCVCDISPKNFDDLKISIKKINPSTKVHCATVDVTSSVEVRQWIEGIISDFGDLHGAVNAAGIAQGAGMRNTPTIAEEVDEEWTRIMNTNLNGVFYCTREEVRAMKGLPATDRSIVNVGSIASVSHMPDVYAYGTSKGACAYFTTCVAADAFPLGIRINNVSPGVTNTPMLPQFAPMAKTFEEIEESYKKEGLSLIEAEDVARTIVWLLSEDSRPVFGANINVGACMP train_WT_idx000668 train +threitol COC(=O)[C@@H]1[C@H]2CC[C@@H](C[C@@H]1O)N2C MERQVPRVLLNSGHEMPVIGFGTAIDPLPEPEQLVSAILHAIEVGYRHFDTASAYMTEEPVGRAISEAMKRGLIKGREELFVTSKLWCADAHRDLIIPALKETLKRLGLDYLDLYLIHFPVRLKKEAVSLEHEIDDFRFEDHELLPFDIKGTWEAMEECSRLGLTKSIGVSNYGTVKISQLLQHATIPPAVNQVEMNVAWQQKKLREFCSKKGIHVTAWSPLAGIGAFWGSTVVIESKTLKEIAAAKGKSVAQVALRWIQDQGASCIVKSMNKDRMKQNLEIFGWKLSDEDGRKIEQIKQSRLYPAKLFINENSPYPSLEALWDGDL train_WT_idx000670 train +xylitol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MERQVPRVLLNSGHEMPVIGFGTAIDPLPEPEQLVSAILHAIEVGYRHFDTASAYMTEEPVGRAISEAMKRGLIKGREELFVTSKLWCADAHRDLIIPALKETLKRLGLDYLDLYLIHFPVRLKKEAVSLEHEIDDFRFEDHELLPFDIKGTWEAMEECSRLGLTKSIGVSNYGTVKISQLLQHATIPPAVNQVEMNVAWQQKKLREFCSKKGIHVTAWSPLAGIGAFWGSTVVIESKTLKEIAAAKGKSVAQVALRWIQDQGASCIVKSMNKDRMKQNLEIFGWKLSDEDGRKIEQIKQSRLYPAKLFINENSPYPSLEALWDGDL train_WT_idx000671 train +xylitol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MEKHGDYDIKKICVIGLGYIGLPTASMLANHGYDVVGVDVNEKRVNQIKNGELKIEEPGLLTLVKGAINSKNLNVRTSATEADAFIICVPTPALAKEDGSKKCDLSYVMSAVEAILPFVKDGNLIVIESTIPPETTKKIYETLNKKIYVAHCPERVLPGKILKELVENDRIIGGINKKSAEMAKEIYKSFVEGQIYTTDSNTAEMVKLMENTYRDINIALANEFAKICDEIGVNVWDAIKIANKHPRVNILNPGPGVGGHCISIDPWFIVEKTNNAKFIRAARELNDNMPAYVCNSVLSELKKLGIEKPKISIFGATYKGNVEDTRESPSKNVIKMLLENGATVSTYDPHASYFEYPLSTLDECISGSDCIVVLTDHDVFKTIKKDDIDEICPKLKNKIVFDTKNILEHSLWKKAGFTVKLLGNGAW train_WT_idx000672 train +butanoate CC(=O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MAFVTRQFMRSVSSSSTASASAKKIIVKHVTVIGGGLMGAGIAQVAAATGHTVVLVDQTEDILAKSKKGIEESLRKVAKKKFAENLKAGDEFVEKTLSTIATSTDAASVVHSTDLVVEAIVENLKVKNELFKRLDKFAAEHTIFASNTSSLQITSIANATTRQDRFAGLHFFNPVPVMKLVEVIKTPMTSQKTFESLVDFSKALGKHPVSCKDTPGFIVNRLLVPYLMEAIRLYERGDASKEDIDTAMKLGAGYPMGPFELLDYVGLDTTKFIVDGWHEMDAENPLHQPSPSLNKLVAENKFGKKTGEGFYKYK train_WT_idx000673 train +xylitol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAFVTRQFMRSVSSSSTASASAKKIIVKHVTVIGGGLMGAGIAQVAAATGHTVVLVDQTEDILAKSKKGIEESLRKVAKKKFAENLKAGDEFVEKTLSTIATSTDAASVVHSTDLVVEAIVENLKVKNELFKRLDKFAAEHTIFASNTSSLQITSIANATTRQDRFAGLHFFNPVPVMKLVEVIKTPMTSQKTFESLVDFSKALGKHPVSCKDTPGFIVNRLLVPYLMEAIRLYERGDASKEDIDTAMKLGAGYPMGPFELLDYVGLDTTKFIVDGWHEMDAENPLHQPSPSLNKLVAENKFGKKTGEGFYKYK train_WT_idx000674 train +xylitol CCCCCC(=O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MAAACRSVKGLVAVITGGASGLGLATAERLVGQGASAVLLDLPNSGGEAQAKKLGNNCVFAPADVTSEKDVQTALALAKGKFGRVDVAVNCAGIAVASKTYNLKKGQTHTLEDFQRVLDVNLMGTFNVIRLVAGEMGQNEPDQGGQRGVIINTASVAAFEGQVGQAAYSASKGGIVGMTLPIARDLAPIGIRVMTIAPGLFGTPLLTSLPEKVCNFLASQVPFPSRLGDPAEYAHLVQAIIENPFLNGEVIRLDGAIRMQP train_WT_idx000675 train +xylitol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAAACRSVKGLVAVITGGASGLGLATAERLVGQGASAVLLDLPNSGGEAQAKKLGNNCVFAPADVTSEKDVQTALALAKGKFGRVDVAVNCAGIAVASKTYNLKKGQTHTLEDFQRVLDVNLMGTFNVIRLVAGEMGQNEPDQGGQRGVIINTASVAAFEGQVGQAAYSASKGGIVGMTLPIARDLAPIGIRVMTIAPGLFGTPLLTSLPEKVCNFLASQVPFPSRLGDPAEYAHLVQAIIENPFLNGEVIRLDGAIRMQP train_WT_idx000676 train +xylitol CCCCCCCCCCCCCC(=O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MAAACRSVKGLVAVITGGASGLGLATAERLVGQGASAVLLDLPNSGGEAQAKKLGNNCVFAPADVTSEKDVQTALALAKGKFGRVDVAVNCAGIAVASKTYNLKKGQTHTLEDFQRVLDVNLMGTFNVIRLVAGEMGQNEPDQGGQRGVIINTASVAAFEGQVGQAAYSASKGGIVGMTLPIARDLAPIGIRVMTIAPGLFGTPLLTSLPEKVCNFLASQVPFPSRLGDPAEYAHLVQAIIENPFLNGEVIRLDGAIRMQP train_WT_idx000677 train +nadp+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MLYKGDTLYLDWLEDGIAELVFDAPGSVNKLDTATVASLGEAIGVLEQQSDLKGLLLRSNKAAFIVGADITEFLSLFLVPEEQLSQWLHFANSVFNRLEDLPVPTIAAVNGYALGGGCECVLATDYRLATPDLRIGLPETKLGIMPGFGGSVRMPRMLGADSALEIIAAGKDVGADQALKIGLVDGVVKAEKLVEGAKAVLRQAINGDLDWKAKRQPKLEPLKLSKIEATMSFTIAKGMVAQTAGKHYPAPITAVKTIEAAARFGREEALNLENKSFVPLAHTNEARALVGIFLNDQYVKGKAKKLTKDVETPKQAAVLGAGIMGGGIAYQSAWKGVPVVMKDINDKSLTLGMTEAAKLLNKQLERGKIDGLKLAGVISTIHPTLDYAGFDRVDIVVEAVVENPKVKKAVLAETEQKVRQDTVLASNTSTIPISELANALERPENFCGMHFFNPVHRMPLVEIIRGEKSSDETIAKVVAWASKMGKTPIVVNDCPGFFVNRVLFPYFAGFSQLLRDGADFRKIDKVMEKQFGWPMGPAYLLDVVGIDTAHHAQAVMAAGFPQRMQKDYRDAIDALFDANRFGQKNGLGFWRYKEDSKGKPKKEEDAAVEDLLAEVSQPKRDFSEEEIIARMMIPMVNEVVRCLEEGIIATPAEADMALVYGLGFPPFHGGAFRWLDTLGSAKYLDMAQQYQHLGPLYEVPEGLRNKARHNEPYYPPVEPARPVGDLKTA train_WT_idx000678 train +nadp+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MEQVVIVDAIRTPMGRSKGGAFRNVRAEDLSAHLMRSLLARNPALEAAALDDIYWGCVQQTLEQGFNIARNAALLAEVPHSVPAVTVNRLCGSSMQALHDAARMIMTGDAQACLVGGVEHMGHVPMSHGVDFHPGLSRNVAKAAGMMGLTAEMLARMHGISREMQDAFAARSHARAWAATQSAAFKNEIIPTGGHDADGVLKQFNYDEVIRPETTVEALATLRPAFDPVNGMVTAGTSSALSDGAAAMLVMSESRAHELGLKPRARVRSMAVVGCDPSIMGYGPVPASKLALKKAGLSASDIGVFEMNEAFAAQILPCIKDLGLIEQIDEKINLNGGAIALGHPLGCSGARISTTLLNLMERKDVQFGLATMCIGLGQGIATVFERV train_WT_idx000679 train +nadp+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAHVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY train_WT_idx000680 train +nadp+ C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAHVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY train_WT_idx000681 train +nadp+ C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAHVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY train_WT_idx000682 train +xylitol C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAHVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY train_WT_idx000683 train +xylitol C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAHVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY train_WT_idx000684 train +nad+ C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C MDSKHQCVKLNDGHFMPVLGFGTYAPPEVPRSKALEVTKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSTFHRPELVRPALENSLKKAQLDYVDLYLIHSPMSLKPGEELSPTDENGKVIFDIVDLCTTWEAMEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNRSKLLDFCKSKDIVLVAYSALGSQRDKRWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTAEDMKAIDGLDRNLHYFNSDSFASHPNYPYSDEY train_WT_idx000685 train +nad+ C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAHVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY train_WT_idx000686 train +nad+ C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEATKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAVEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY train_WT_idx000687 train +nadp+ CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAHVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY train_WT_idx000690 train +nadph CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAHVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY train_WT_idx000691 train +l-erythrulose CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEATKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAVEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY train_WT_idx000692 train +d-erythrose N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MLGADQPVILHMLDIEFAAEALKGVKMELIDAAFPLLKGVVATTDVVEACTGVNVAVMVGGFPRKEGMERKDVMTKNVSIYKAQASALEAHAAPNCKVLVVANPANTNALILKEFAPSIPEKNISCLTRLDHNRALGQISERLGVQVSDVKNAIIWGNHSSSQYPDVNHATVKTPSGEKPVRELVQDDEWLNGEFIATVQQRGAAIIKARKLSSALSAASSACDHIR train_WT_idx000693 train +d-xylulose N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MNSPQNVSTKKVTVTGAAGQISYSLLWRIANGEVFGTDTPVELKLLEIPQALGGAEGVAMELLDSAFPLLRNITITADANEAFDGANAAFLVGAKPRGKGEERADLLANNGKIFGPQGKAINDNAADDIRVLVVGNPANTNALIASAAAPDVPASRFNAMMRLDHNRAISQLATKLGRGSAEFNNIVVWGNHSATQFPDITYATVGGEKVTDLVDHDWYVEEFIPRVANRGAEIIEVRGKSSAASAASSAIDHMRDWVQGTEAWSSAAIPSTGAYGIPEGIFVGLPTVSRNGEWEIVEGLEISDFQRARIDANAQELQAEREAVRDLL train_WT_idx000694 train +l-ribulose O=C(O)CC(=O)C(=O)O MNSPQNVSTKKVTVTGAAGQISYSLLWRIANGEVFGTDTPVELKLLEIPQALGGAEGVAMELLDSAFPLLRNITITADANEAFDGANAAFLVGAKPRGKGEERADLLANNGKIFGPQGKAINDNAADDIRVLVVGNPANTNALIASAAAPDVPASRFNAMMRLDHNRAISQLATKLGRGSAEFNNIVVWGNHSATQFPDITYATVGGEKVTDLVDHDWYVEEFIPRVANRGAEIIEVRGKSSAASAASSAIDHMRDWVQGTEAWSSAAIPSTGAYGIPEGIFVGLPTVSRNGEWEIVEGLEISDFQRARIDANAQELQAEREAVRDLL train_WT_idx000695 train +l-ribulose N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MNSPQNVSTKKVTVTGAAGQISYSLLWRIANGEVFGTDTPVELKLLEIPQALGGAEGVAMELLDSAFPLLRNITITADANEAFDGANAAFLVGAKPRGKGEERADLLANNGKIFGPQGKAINDNAADDIRVLVVGNPANTNALIASAAAPDVPASRFNAMMRLDHNRAISQLATKLGRGSAEFNNIVVWGNHSATQFPDITYATVGGEKVTDLVDHDWYVEEFIPRVANRGAEIIEVRGKSSAASAASSAIDHMRDWVQGTEAWSSAAIPSTGAYGIPEGIFVGLPTVSRNGEWEIVEGLEISDFQRARIDANAQELQAEREAVRDLL train_WT_idx000696 train +1,4-dibromo-2,3-butanedione O=C([O-])C[C@H](O)C(=O)[O-] MNSPQNVSTKKVTVTGAAGQISYSLLWRIANGEVFGTDTPVELKLLEIPQALGGAEGVAMELLDSAFPLLRNITITADANEAFDGANAAFLVGAKPRGKGEERADLLANNGKIFGPQGKAINDNAADDIRVLVVGNPANTNALIASAAAPDVPASRFNAMMRLDHNRAISQLATKLGRGSAEFNNIVVWGNHSATQFPDITYATVGGEKVTDLVDHDWYVEEFIPRVANRGAEIIEVRGKSSAASAASSAIDHMRDWVQGTEAWSSAAIPSTGAYGIPEGIFVGLPTVSRNGEWEIVEGLEISDFQRARIDANAQELQAEREAVRDLL train_WT_idx000697 train +2,3-heptanedione N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MNSPQNVSTKKVTVTGAAGQISYSLLWRIANGEVFGTDTPVELKLLEIPQALGGAEGVAMELLDSAFPLLRNITITADANEAFDGANAAFLVGAKPRGKGEERADLLANNGKIFGPQGKAINDNAADDIRVLVVGNPANTNALIASAAAPDVPASRFNAMMRLDHNRAISQLATKLGRGSAEFNNIVVWGNHSATQFPDITYATVGGEKVTDLVDHDWYVEEFIPRVANRGAEIIEVRGKSSAASAASSAIDHMRDWVQGTEAWSSAAIPSTGAYGIPEGIFVGLPTVSRNGEWEIVEGLEISDFQRARIDANAQELQAEREAVRDLL train_WT_idx000698 train +nadp+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAKTPMRVAVTGAAGQICYSLLFRIANGDMLGKDQPVILQLLEIPNEKAQKALQGVMMEIDDCAFPLLAGMTAHADPMTAFKDADVALLVGARPRGPGMERKDLLEANAQIFTVQGKAIDAVASRNIKVLVVGNPANTNAYIAMKSAPSLPAKNFTAMLRLDHNRALSQIAAKTGKPVSSIEKLFVWGNHSPTMYADYRYAQIDGASVKDMINDDAWNRDTFLPTVGKRGAAIIDARGVSSAASAANAAIDHIHDWVLGTAGKWTTMGIPSDGSYGIPEGVIFGFPVTTENGEYKIVQGLSIDAFSQERINVTLNELLEEQNGVQHLLG train_WT_idx000699 train +l-threonine O=C(O)CC(=O)C(=O)O MFATRQAFNLFQKRAFSASARQSSKVAILGAAGGIGQPLSLLMKLNPRVTELALYDIRGGPGVAADLSHINTNSTVTGYQPTPEGLRDALKGSEIVLIPAGVPRKRGMTRDDLFNTNASIVRDLAKAAADACPNANILVISNPVNSTVPIVAEVFKSKGVYNPKRLFGVTTLDVVRASRFISEVKNTDPANEEVTVVGGHSGVTIVPLISQSNHPDIEGETRDKLVNRIQFGGDEGVKAKDGAGSAALSMAFAGARSPSLCSSGQGVKGVVKPSFVDSPLYKDQGIDFFASRVELGPNGAEKVLPVGKVSPYEEKLLEAAFADLKKNIQKGIDFVKNNP train_WT_idx000701 train +retinol O=C([O-])C[C@H](O)C(=O)[O-] MFATRQAFNLFQKRAFSASARQSSKVAILGAAGGIGQPLSLLMKLNPRVTELALYDIRGGPGVAADLSHINTNSTVTGYQPTPEGLRDALKGSEIVLIPAGVPRKRGMTRDDLFNTNASIVRDLAKAAADACPNANILVISNPVNSTVPIVAEVFKSKGVYNPKRLFGVTTLDVVRASRFISEVKNTDPANEEVTVVGGHSGVTIVPLISQSNHPDIEGETRDKLVNRIQFGGDEGVKAKDGAGSAALSMAFAGARSPSLCSSGQGVKGVVKPSFVDSPLYKDQGIDFFASRVELGPNGAEKVLPVGKVSPYEEKLLEAAFADLKKNIQKGIDFVKNNP train_WT_idx000703 train +nad+ O=C(O)CC(=O)C(=O)O MFATRQAFNLFQKRAFSASARQSSKVAILGAAGGIGQPLSLLMKLNPRVTELALYDIRGGPGVAADLSHINTNSTVTGYQPTPEGLRDALKGSEIVLIPAGVPRKRGMTRDDLFNTNASIVRDLAKAAADACPNANILVISNPVNSTVPIVAEVFKSKGVYNPKRLFGVTTLDVVRASRFISEVKNTDPANEEVTVVGGHSGVTIVPLISQSNHPDIEGETRDKLVNRIQFGGDEGVKAKDGAGSAALSMAFAGARSPSLCSSGQGVKGVVEPSFVDSPLYKDQGIDFFASRVELGPNGAEKVLPVGKVSPYEEKLLEAAFADLKKNIQKGIDFVKNNP train_WT_idx000704 train +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MFATRQAFNLFQKRAFSASARQSSKVAILGAAGGIGQPLSLLMKLNPRVTELALYDIRGGPGVAADLSHINTNSTVTGYQPTPEGLRDALKGSEIVLIPAGVPRKRGMTRDDLFNTNASIVRDLAKAAADACPNANILVISNPVNSTVPIVAEVFKSKGVYNPKRLFGVTTLDVVRASRFISEVKNTDPANEEVTVVGGHSGVTIVPLISQSNHPDIEGETRDKLVNRIQFGGDEGVKAKDGAGSAALSMAFAGARSPSLCSSGQGVKGVVEPSFVDSPLYKDQGIDFFASRVELGPNGAEKVLPVGKVSPYEEKLLEAAFADLKKNIQKGIDFVKNNP train_WT_idx000705 train +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MTKIALIGSGQIGAIVGELCLLENLGDLILYDVVPGIPQGKALDLKHFSTILGVNRNILGTNQIEDIKDADIIVITAGVQRKEGMTREDLIGVNGKIMKSVAESVKLHCSKAFVICVSNPLDIMVNVFHKFSNLPHEKICGMAGILDTSRYCSLIADKLKVSAEDVNAVILGGHGDLMVPLQRYTSVNGVPLSEFVKKNMISQNEIQEIIQKTRNMGAEIIKLAKASAAFAPAAAITKMIKSYLYNENNLFTCAVYLNGHYNCSNLFVGSTAKINNKGAHPVEFPLTKEEQDLYTESIASVQSNTQKAFDLIK train_WT_idx000707 train +indan-1-ol CC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MTKIALIGSGQIGAIVGELCLLENLGDLILYDVVPGIPQGKALDLKHFSTILGVNRNILGTNQIEDIKDADIIVITAGVQRKEGMTREDLIGVNGKIMKSVAESVKLHCSKAFVICVSNPLDIMVNVFHKFSNLPHEKICGMAGILDTSRYCSLIADKLKVSAEDVNAVILGGHGDLMVPLQRYTSVNGVPLSEFVKKNMISQNEIQEIIQKTRNMGAEIIKLAKASAAFAPAAAITKMIKSYLYNENNLFTCAVYLNGHYNCSNLFVGSTAKINNKGAHPVEFPLTKEEQDLYTESIASVQSNTQKAFDLIK train_WT_idx000708 train +indan-1-ol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MTKIALIGSGQIGAIVGELCLLENLGDLILYDVVPGIPQGKALDLKHFSTILGVNRNILGTNQIEDIKDADIIVITAGVQRKEGMTREDLIGVNGKIMKSVAESVKLHCSKAFVICVSNPLDIMVNVFHKFSNLPHEKICGMAGILDTSRYCSLIADKLKVSAEDVNAVILGGHGDLMVPLQRYTSVNGVPLSEFVKKNMISQNEIQEIIQKTRNMGAEIIKLAKASAAFAPAAAITKMIKSYLYNENNLFTCAVYLNGHYNCSNLFVGSTAKINNKGAHPVEFPLTKEEQDLYTESIASVQSNTQKAFDLIK train_WT_idx000709 train +indan-1-ol O=C(O)CC(=O)C(=O)O MTKIALIGSGQIGAIVGELCLLENLGDLILYDVVPGIPQGKALDLKHFSTILGVNRNILGTNQIEDIKDADIIVITAGVQRKEGMTREDLIGVNGKIMKSVAESVKLHCSKAFVICVSNPLDIMVNVFHKFSNLPHEKICGMAGILDTSRYCSLIADKLKVSAEDVNAVILGGHGDLMVPLQRYTSVNGVPLSEFVKKNMISQNEIQEIIQKTRNMGAEIIKLAKASAAFAPAAAITKMIKSYLYNENNLFTCAVYLNGHYNCSNLFVGSTAKINNKGAHPVEFPLTKEEQDLYTESIASVQSNTQKAFDLIK train_WT_idx000710 train +nadp+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MKAPVRVAVTGAAGQIGYSLLFRIAAGEMLGKDQPVILQLLEIPQAMKALEGVVMELEDCAFPLLAGLEATDDPKVAFKDADYALLVGAAPRKAGMERRDLLQVNGKIFTEQGRALAEVAKKDVKVLVVGNPANTNALIAYKNAPGLNPRNFTAMTRLDHNRAKAQLAKKTGTGVDRIRRMTVWGNHSSTMFPDLFHAEVDGRPALELVDMEWYEKVFIPTVAQRGAAIIQARGASSAASAANAAIEHIRDWALGTPEGDWVSMAVPSQGEYGIPEGIVYSFPVTAKDGAYRVVEGLEINEFARKRMEITAQELLDEMEQVKALGLI train_WT_idx000711 train +nadp+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MKAPVRVAVTGAAGQIGYSLLFRIAAGEMLGKDQPVILQLLEIPQAMKALEGVVMELEDCAFPLLAGLEATDDPKVAFKDADYALLVGAAPRKAGMERRDLLQVNGKIFTEQGRALAEVAKKDVKVLVVGNPANTNALIAYKNAPGLNPRNFTAMTRLDHNRAKAQLAKKTGTGVDRIRRMTVWGNHSSTMFPDLFHAEVDGRPALELVDMEWYEKVFIPTVAQRGAAIIQARGASSAASAANAAIEHIRDWALGTPEGDWVSMAVPSQGEYGIPEGIVYSFPVTAKDGAYRVVEGLEINEFARKRMEITAQELLDEMEQVKALGLI train_WT_idx000712 train +d-talitol N=C(O)c1ccc[n+](C2OC(COP(=O)(O)OP(=O)(O)OCC3OC(n4cnc5c(O)ncnc54)C(O)C3O)C(O)C2O)c1 MKAPVRVAVTGAAGQIGYSLLFRIAAGEMLGKDQPVILQLLEIPQAMKALEGVVMELEDCAFPLLAGLEATDDPKVAFKDADYALLVGAAPRKAGMERRDLLQVNGKIFTEQGRALAEVAKKDVKVLVVGNPANTNALIAYKNAPGLNPRNFTAMTRLDHNRAKAQLAKKTGTGVDRIRRMTVWGNHSSTMFPDLFHAEVDGRPALELVDMEWYEKVFIPTVAQRGAAIIQARGASSAASAANAAIEHIRDWALGTPEGDWVSMAVPSQGEYGIPEGIVYSFPVTAKDGAYRVVEGLEINEFARKRMEITAQELLDEMEQVKALGLI train_WT_idx000713 train +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MFFEGACAKVVVSGAAGQVGYALLPLIAGGRMLGPNQHLQLNLLDIEPAMKCLEGIRAELMDCAFPLLDRVVITHKPAVAFENVDIAILCGSFPAKPGTLRRDLLQKNAAIFSEHGRLLGELASKDCHVCVVGNPVNTNALVLLNASNGKIKPKNVSALTRLDHNRSLALVAERANAHVRDVKNCIIWGNHSGTQVPDVNSATVRGVPVREAIKDDAYFDGEFMTTVQQRGYEIIRWRGNSSALSAANAAVDQVHDWVLGTPTGTHVSMAVYSDGNPYGVPPGLVFSFPVTCSGGEWQFVENACVTPSVAKHLAATTKELEEERSESLSLAL train_WT_idx000714 train +nad+ O=C(O)C(=O)Cc1ccc([O-])cc1 MFFEGACAKVVVSGAAGQVGYALLPLIAGGRMLGPNQHLQLNLLDIEPAMKCLEGIRAELMDCAFPLLDRVVITHKPAVAFENVDIAILCGSFPAKPGTLRRDLLQKNAAIFSEHGRLLGELASKDCHVCVVGNPVNTNALVLLNASNGKIKPKNVSALTRLDHNRSLALVAERANAHVRDVKNCIIWGNHSGTQVPDVNSATVRGVPVREAIKDDAYFDGEFMTTVQQRGYEIIRWRGNSSALSAANAAVDQVHDWVLGTPTGTHVSMAVYSDGNPYGVPPGLVFSFPVTCSGGEWQFVENACVTPSVAKHLAATTKELEEERSESLSLAL train_WT_idx000715 train +nad+ O=C(O)C(O)Cc1ccc([O-])cc1 MFFEGACAKVVVSGAAGQVGYALLPLIAGGRMLGPNQHLQLNLLDIEPAMKCLEGIRAELMDCAFPLLDRVVITHKPAVAFENVDIAILCGSFPAKPGTLRRDLLQKNAAIFSEHGRLLGELASKDCHVCVVGNPVNTNALVLLNASNGKIKPKNVSALTRLDHNRSLALVAERANAHVRDVKNCIIWGNHSGTQVPDVNSATVRGVPVREAIKDDAYFDGEFMTTVQQRGYEIIRWRGNSSALSAANAAVDQVHDWVLGTPTGTHVSMAVYSDGNPYGVPPGLVFSFPVTCSGGEWQFVENACVTPSVAKHLAATTKELEEERSESLSLAL train_WT_idx000716 train +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MFFEGACAKVVVSGAAGQVGYALLPLIAGGRMLGPNQHLQLNLLDIEPAMKCLEGIRAELMDCAFPLLDRVVITHKPAVAFENVDIAILCGSFPAKPGTLRRDLLQKNAAIFSEHGRLLGELASKDCHVCVVGNPVNTNALVLLNASNGKIKPKNVSALTRLDHNRSLALVAERANAHVRDVKNCIIWGNHSGTQVPDVNSATVRGVPVREAIKDDAYFDGEFMTTVQQRGYEIIRWRGNSSALSAANAAVDQVHDWVLGTPTGTHVSMAVYSDGNPYGVPPGLVFSFPVTCSGGEWQFVENACVTPSVAKHLAATTKELEEERSESLSLAL train_WT_idx000717 train +l-xylo-3-hexulose O=C(O)CC(=O)C(=O)O MSEPIRVLVTGAAGQIAYSLLYSIGNGSVFGKDQPIILVLLDITPMMGVLDGVLMELQDCALPLLKDVIATDKEEIAFKDLDVAILVGSMPRRDGMERKDLLKANVKIFKCQGAALDKYAKKSVKVIVVGNPANTNCLTASKSAPSIPKENFSCLTRLDHNRAKAQIALKLGVTSDDVKNVIIWGNHSSTQYPDVNHAKVKLQAKEVGVYEAVKDDSWLKGEFITTVQQRGAAVIKARKLSSAMSAAKAICDHVRDIWFGTPEGEFVSMGIISDGNSYGVPDDLLYSFPVTIKDKTWKIVEGLPINDFSREKMDLTAKELAEEKETAFEFLSSA train_WT_idx000718 train +nadh O=C(O)CC(=O)C(=O)O MGKRAKITVVGAGHVGEHVAMFCAIKELGDVVLIDIVEDMPQGKALDMFEATPLEGWDSRIVGTNDYADTADSDIVVITAGSPRKPGMSRDDLLEINAKIIKAVTEQVAKYSPNAVIIVVTNPLDAMTQLAWNVSGFPKNRVLGQAGNLDSARFRAFIAMELGVSVKEISAMVLGGHGDDMVPLPRFTTVSGIPITELIPPDRIEALVQRTRVGGGEIVKLLKTGSAYYAPALATVEMVEAILKDQKRIQPCAALCEGEYGINGVYCGVPCLLGANGVEKIIELKLTDDELKALQASAGRVKGLIDKLTEWGYIK train_WT_idx000719 train +nadph OC1C(O)C(O)C(O)C(O)C1O MSNAEKALGVALIGTGFMGKCHAMAWRNVATAFGGLPPRLEVLADMPADKAHSLASSFGFARGTADWREAVNDPAVDVVSITTPNGLHREMAEAALAAGKHVWLEKPMALSVEDAQAMEAAARASDRRTIIGYNYTRSPAFRAAVDLIAEGAIGRPIHFRGMYDEDYMADPDLPWSWRLTRKDGGLGALGDLGCHLVSVMVSLMGPVARVYAQADTVITDRPHQGGTARVENEDQAQALIRFASGTSGEFSCSRVARGYRCRLAWEVQGTEGTLRFDQERMNELWLYQPGRPEIDGFRRILTGPAQPGFAAFCPGGGHNFGFNEQKVVEAEMLRQAIAGRGKAWPDFTDGLTIERVIHGMATSAQTGQPVNF train_WT_idx000722 train +nadh OC1OC[C@H](O)[C@H](O)[C@H]1O MSDQVSLGVVGIGKIARDQHLPAIDAEPGFKLTACASRHAEVTGVRNYRDLRALLAAERELDAVSLCAPPQVRYAQARAALEAGKHVMLEKPPGATLGEVAVLEALARERGLTLFATWHSRCASAVEPAREWLATRAIRAVQVRWKEDVRRWHPGQQWIWEPGGLGVFDPGINALSIVTRILPRELVLREATLIVPSDVQTPIAAELDCADTDGVPVRAEFDWRHGPVEQWEIAVDTADGVLAISRGGAQLSIAGEPVELGPEREYPALYAHFHALIARGESDVDVRPLRLVADAFLFGRRVQTDAFGR train_WT_idx000723 train +nadh N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSDQVSLGVVGIGKIARDQHLPAIDAEPGFKLTACASRHAEVTGVRNYRDLRALLAAERELDAVSLCAPPQVRYAQARAALEAGKHVMLEKPPGATLGEVAVLEALARERGLTLFATWHSRCASAVEPAREWLATRAIRAVQVRWKEDVRRWHPGQQWIWEPGGLGVFDPGINALSIVTRILPRELVLREATLIVPSDVQTPIAAELDCADTDGVPVRAEFDWRHGPVEQWEIAVDTADGVLAISRGGAQLSIAGEPVELGPEREYPALYAHFHALIARGESDVDVRPLRLVADAFLFGRRVQTDAFGR train_WT_idx000724 train +nad+ OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@H]1O MSDQVSLGVVGIGKIARDQHLPAIDAEPGFKLTACASRHAEVTGVRNYRDLRALLAAERELDAVSLCAPPQVRYAQARAALEAGKHVMLEKPPGATLGEVAVLEALARERGLTLFATWHSRCASAVEPAREWLATRAIRAVQVRWKEDVRRWHPGQQWIWEPGGLGVFDPGINALSIVTRILPRELVLREATLIVPSDVQTPIAAELDCADTDGVPVRAEFDWRHGPVEQWEIAVDTADGVLAISRGGAQLSIAGEPVELGPEREYPALYAHFHALIARGESDVDVRPLRLVADAFLFGRRVQTDAFGR train_WT_idx000725 train +nad+ OC1OC[C@@H](O)[C@H](O)[C@H]1O MSDQVSLGVVGIGKIARDQHLPAIDAEPGFKLTACASRHAEVTGVRNYRDLRALLAAERELDAVSLCAPPQVRYAQARAALEAGKHVMLEKPPGATLGEVAVLEALARERGLTLFATWHSRCASAVEPAREWLATRAIRAVQVRWKEDVRRWHPGQQWIWEPGGLGVFDPGINALSIVTRILPRELVLREATLIVPSDVQTPIAAELDCADTDGVPVRAEFDWRHGPVEQWEIAVDTADGVLAISRGGAQLSIAGEPVELGPEREYPALYAHFHALIARGESDVDVRPLRLVADAFLFGRRVQTDAFGR train_WT_idx000726 train +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSDQVSLGVVGIGKIARDQHLPAIDAEPGFKLTACASRHAEVTGVRNYRDLRALLAAERELDAVSLCAPPQVRYAQARAALEAGKHVMLEKPPGATLGEVAVLEALARERGLTLFATWHSRCASAVEPAREWLATRAIRAVQVRWKEDVRRWHPGQQWIWEPGGLGVFDPGINALSIVTRILPRELVLREATLIVPSDVQTPIAAELDCADTDGVPVRAEFDWRHGPVEQWEIAVDTADGVLAISRGGAQLSIAGEPVELGPEREYPALYAHFHALIARGESDVDVRPLRLVADAFLFGRRVQTDAFGR train_WT_idx000727 train +nad+ O=C([O-])/C=C/C(=O)[O-] MLSRLRVVSTTCTLACRHLHIKEKGKPLMLNPRTNKGMAFTLQERQMLGLQGLLPPKIETQDIQALRFHRNLKKMTSPLEKYIYIMGIQERNEKLFYRILQDDIESLMPIVYTPTVGLACSQYGHIFRRPKGLFISISDRGHVRSIVDNWPENHVKAVVVTDGERILGLGDLGVYGMGIPVGKLCLYTACAGIRPDRCLPVCIDVGTDNIALLKDPFYMGLYQKRDRTQQYDDLIDEFMKAITDRYGRNTLIQFEDFGNHNAFRFLRKYREKYCTFNDDIQGTAAVALAGLLAAQKVISKPISEHKILFLGAGEAALGIANLIVMSMVENGLSEQEAQKKIWMFDKYGLLVKGRKAKIDSYQEPFTHSAPESIPDTFEDAVNILKPSTIIGVAGAGRLFTPDVIRAMASINERPVIFALSNPTAQAECTAEEAYTLTEGRCLFASGSPFGPVKLTDGRVFTPGQGNNVYIFPGVALAVILCNTRHISDSVFLEAAKALTSQLTDEELAQGRLYPPLANIQEVSINIAIKVTEYLYANKMAFRYPEPEDKAKYVKERTWRSEYDSLLPDVYEWPESASSPPVITE train_WT_idx000729 train +nad+ [Mg+2] MLSRLRVVSTTCTLACRHLHIKEKGKPLMLNPRTNKGMAFTLQERQMLGLQGLLPPKIETQDIQALRFHRNLKKMTSPLEKYIYIMGIQERNEKLFYRILQDDIESLMPIVYTPTVGLACSQYGHIFRRPKGLFISISDRGHVRSIVDNWPENHVKAVVVTDGERILGLGDLGVYGMGIPVGKLCLYTACAGIRPDRCLPVCIDVGTDNIALLKDPFYMGLYQKRDRTQQYDDLIDEFMKAITDRYGRNTLIQFEDFGNHNAFRFLRKYREKYCTFNDDIQGTAAVALAGLLAAQKVISKPISEHKILFLGAGEAALGIANLIVMSMVENGLSEQEAQKKIWMFDKYGLLVKGRKAKIDSYQEPFTHSAPESIPDTFEDAVNILKPSTIIGVAGAGRLFTPDVIRAMASINERPVIFALSNPTAQAECTAEEAYTLTEGRCLFASGSPFGPVKLTDGRVFTPGQGNNVYIFPGVALAVILCNTRHISDSVFLEAAKALTSQLTDEELAQGRLYPPLANIQEVSINIAIKVTEYLYANKMAFRYPEPEDKAKYVKERTWRSEYDSLLPDVYEWPESASSPPVITE train_WT_idx000730 train +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MLSRLRVVSTTCTLACRHLHIKEKGKPLMLNPRTNKGMAFTLQERQMLGLQGLLPPKIETQDIQALRFHRNLKKMTSPLEKYIYIMGIQERNEKLFYRILQDDIESLMPIVYTPTVGLACSQYGHIFRRPKGLFISISDRGHVRSIVDNWPENHVKAVVVTDGERILGLGDLGVYGMGIPVGKLCLYTACAGIRPDRCLPVCIDVGTDNIALLKDPFYMGLYQKRDRTQQYDDLIDEFMKAITDRYGRNTLIQFEDFGNHNAFRFLRKYREKYCTFNDDIQGTAAVALAGLLAAQKVISKPISEHKILFLGAGEAALGIANLIVMSMVENGLSEQEAQKKIWMFDKYGLLVKGRKAKIDSYQEPFTHSAPESIPDTFEDAVNILKPSTIIGVAGAGRLFTPDVIRAMASINERPVIFALSNPTAQAECTAEEAYTLTEGRCLFASGSPFGPVKLTDGRVFTPGQGNNVYIFPGVALAVILCNTRHISDSVFLEAAKALTSQLTDEELAQGRLYPPLANIQEVSINIAIKVTEYLYANKMAFRYPEPEDKAKYVKERTWRSEYDSLLPDVYEWPESASSPPVITE train_WT_idx000731 train +nad+ Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MLSRLRVVSTTCTLACRHLHIKEKGKPLMLNPRTNKGMAFTLQERQMLGLQGLLPPKIETQDIQALRFHRNLKKMTSPLEKYIYIMGIQERNEKLFYRILQDDIESLMPIVYTPTVGLACSQYGHIFRRPKGLFISISDRGHVRSIVDNWPENHVKAVVVTDGERILGLGDLGVYGMGIPVGKLCLYTACAGIRPDRCLPVCIDVGTDNIALLKDPFYMGLYQKRDRTQQYDDLIDEFMKAITDRYGRNTLIQFEDFGNHNAFRFLRKYREKYCTFNDDIQGTAAVALAGLLAAQKVISKPISEHKILFLGAGEAALGIANLIVMSMVENGLSEQEAQKKIWMFDKYGLLVKGRKAKIDSYQEPFTHSAPESIPDTFEDAVNILKPSTIIGVAGAGRLFTPDVIRAMASINERPVIFALSNPTAQAECTAEEAYTLTEGRCLFASGSPFGPVKLTDGRVFTPGQGNNVYIFPGVALAVILCNTRHISDSVFLEAAKALTSQLTDEELAQGRLYPPLANIQEVSINIAIKVTEYLYANKMAFRYPEPEDKAKYVKERTWRSEYDSLLPDVYEWPESASSPPVITE train_WT_idx000732 train +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MEPKTKKQRSLYIPYAGPVLLEFPLLNKGSAFSMEERRNFNLLGLLPEVVETIEEQAERAWIQYQGFKTEIDKHIYLRNIQDTNETLFYRLVNNHLDEMMPVIYTPTVGAACERFSEIYRRSRGVFISYQNRHNMDDILQNVPNHNIKVIVVTDGERILGLGDQGIGGMGIPIGKLSLYTACGGISPAYTLPVVLDVGTNNQQLLNDPLYMGWRNPRITDDEYYEFVDEFIQAVKQRWPDVLLQFEDFAQKNAMPLLNRYRNEICSFNDDIQGTAAVTVGTLIAASRAAGGQLSEKKIVFLGAGSAGCGIAEMIISQTQREGLSEEAARQKVFMVDRFGLLTDKMPNLLPFQTKLVQKRENLSDWDTDSDVLSLLDVVRNVKPDILIGVSGQTGLFTEEIIREMHKHCPRPIVMPLSNPTSRVEATPQDIIAWTEGNALVATGSPFNPVVWKDKIYPIAQCNNAFIFPGIGLGVIASGASRITDEMLMSASETLAQYSPLVLNGEGMVLPELKDIQKVSRAIAFAVGKMAQQQGVAVKTSAEALQQAIDDNFWQAEYRDYRRTSI train_WT_idx000735 train +nad+ CC(=O)[C@](C)(O)C(=O)O MAKIYKDEDISLEPIKNKTIAILGYGSQGRAWALNLRDSGLNVVVGLERQGDSWRRAIDDGFKPMYTKDAVAIADIIVFLVPDMVQKSLWLNSVKDFMKKGADLVFAHGFNIHFKIIEPPKDSDVYMIAPKSPGPIVRRSYEMGGGVPALVAVYQNVSGEALQKALAIAKGIGCARAGVIESTFKEETETDLFGEQVILVGGIMELIKASFETLVEEGYQPEVAYFETVNELKLIVDLIYEKGLTGMLRAVSDTAKYGGITVGKFIIDKSVRDKMKIVLERIRSGEFAREWIKEYERGMPTVFKELSELEGSTIETVGRKLREMMFRGMKQISSH train_WT_idx000736 train +quercetin N[C@@H](CO)C(=O)O MKQIAFIGLGHMGAPMATNLLKAGYLLNVFDLVQSAVDGLVAAGASAARSARDAVQGADVVISMLPASQHVEGLYLDDDGLLAHIAPGTLVLECSTIAPTSARKIHAAARERGLAMLDAPVSGGTAGAAAGTLTFMVGGDAEALEKARPLFEAMGRNIFHAGPDGAGQVAKVCNNQLLAVLMIGTAEAMALGVANGLEAKVLAEIMRRSSGGNWALEVYNPWPGVMENAPASRDYSGGFMAQLMAKDLGLAQEAAQASASSTPMGSLALSLYRLLLKQGYAERDFSVVQKLFDPTQGQ train_WT_idx000737 train +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKQIAFIGLGHMGAPMATNLLKAGYLLNVFDLVQSAVDGLVAAGASAARSARDAVQGADVVISMLPASQHVEGLYLDDDGLLAHIAPGTLVLECSTIAPTSARKIHAAARERGLAMLDAPVSGGTAGAAAGTLTFMVGGDAEALEKARPLFEAMGRNIFHAGPDGAGQVAKVCNNQLLAVLMIGTAEAMALGVANGLEAKVLAEIMRRSSGGNWALEVYNPWPGVMENAPASRDYSGGFMAQLMAKDLGLAQEAAQASASSTPMGSLALSLYRLLLKQGYAERDFSVVQKLFDPTQGQ train_WT_idx000738 train +nadh N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAKVSLEKDKIKFLLVEGVHQKALESLRAAGYTNIEFHKGALDDEQLKESIRDAHFIGLRSRTHLTEDVINAAEKLVAIGCFCIGTNQVDLDAAAKRGIPVFNAPFSNTRSVAELVIGELLLLLRGVPEANAKAHRGVWNKLAAGSFEARGKKLGIIGYGHIGTQLGILAESLGMYVYFYDIENKLPLGNATQVQHLSDLLNMSDVVSLHVPENPSTKNMMGAKEISLMKPGSLLINASRGTVVDIPALCDALASKHLAGAAIDVFPTEPATNSDPFTSPLCEFDNVLLTPHIGGSTQEAQENIGLEVAGKLIKYSDNGSTLSAVNFPEVSLPLHGGRRLMHIHENRPGVLTALNKIFAEQGVNIAAQYLQTSAQMGYVVIDIEADEDVAEKALQAMKAIPGTIRARLLY train_WT_idx000740 train +d-mannitol C[C@@H](O)[C@@H](C)O MRALAYFKKGDIHFTNDIPRPEIQTDDEVIIDVSWCGICGSDLHEYLDGPIFMPKDGECHKLSNAALPLAMGHEMSGIVSKVGPKVTKVKVGDHVVVDAASSCADLHCWPHSKFYNSKPCDACQRGSENLCTHAGFVGLGVISGGFAEQVVVSQHHIIPVPKEIPLDVAALVEPLSVTWHAVKISGFKKGSSALVLGAGPIGLCTILVLKGMGASKIVVSEIAERRIEMAKKLGVEVFNPSKHGHKSIEILRGLTKSHDGFDYSYDCSGIQVTFETSLKALTFKGTATNIAVWGPKPVPFQPMDVTLQEKVMTGSIGYVVEDFEEVVRAIHNGDIAMEDCKQLITGKQRIEDGWEKGFQELMDHKESNVKILLTPNNHGEMK train_WT_idx000742 train +d-mannitol CC(=O)C(C)O MRALAYFKKGDIHFTNDIPRPEIQTDDEVIIDVSWCGICGSDLHEYLDGPIFMPKDGECHKLSNAALPLAMGHEMSGIVSKVGPKVTKVKVGDHVVVDAASSCADLHCWPHSKFYNSKPCDACQRGSENLCTHAGFVGLGVISGGFAEQVVVSQHHIIPVPKEIPLDVAALVEPLSVTWHAVKISGFKKGSSALVLGAGPIGLCTILVLKGMGASKIVVSEIAERRIEMAKKLGVEVFNPSKHGHKSIEILRGLTKSHDGFDYSYDCSGIQVTFETSLKALTFKGTATNIAVWGPKPVPFQPMDVTLQEKVMTGSIGYVVEDFEEVVRAIHNGDIAMEDCKQLITGKQRIEDGWEKGFQELMDHKESNVKILLTPNNHGEMK train_WT_idx000743 train +xylitol C[C@H](O)[C@@H](C)O MRALAYFKKGDIHFTNDIPRPEIQTDDEVIIDVSWCGICGSDLHEYLDGPIFMPKDGECHKLSNAALPLAMGHEMSGIVSKVGPKVTKVKVGDHVVVDAASSCADLHCWPHSKFYNSKPCDACQRGSENLCTHAGFVGLGVISGGFAEQVVVSQHHIIPVPKEIPLDVAALVEPLSVTWHAVKISGFKKGSSALVLGAGPIGLCTILVLKGMGASKIVVSEIAERRIEMAKKLGVEVFNPSKHGHKSIEILRGLTKSHDGFDYSYDCSGIQVTFETSLKALTFKGTATNIAVWGPKPVPFQPMDVTLQEKVMTGSIGYVVEDFEEVVRAIHNGDIAMEDCKQLITGKQRIEDGWEKGFQELMDHKESNVKILLTPNNHGEMK train_WT_idx000744 train +l-sorbose N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MRALAYFKKGDIHFTNDIPRPEIQTDDEVIIDVSWCGICGSDLHEYLDGPIFMPKDGECHKLSNAALPLAMGHEMSGIVSKVGPKVTKVKVGDHVVVDAASSCADLHCWPHSKFYNSKPCDACQRGSENLCTHAGFVGLGVISGGFAEQVVVSQHHIIPVPKEIPLDVAALVEPLSVTWHAVKISGFKKGSSALVLGAGPIGLCTILVLKGMGASKIVVSEIAERRIEMAKKLGVEVFNPSKHGHKSIEILRGLTKSHDGFDYSYDCSGIQVTFETSLKALTFKGTATNIAVWGPKPVPFQPMDVTLQEKVMTGSIGYVVEDFEEVVRAIHNGDIAMEDCKQLITGKQRIEDGWEKGFQELMDHKESNVKILLTPNNHGEMK train_WT_idx000745 train +l-arabitol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MLSTRTAAVAASASPASPWKLGGRSEGGASCDGCRTYRNTLRRRAAPAKVRALPPRRVDAVAMVSNAETETEKEQEEAAAASEELPVMPWATSVASGYTLLRDPHHNKGLAFTEEERDGHYLRGLLPPAVLSQELQIKKFMNTLRQYQTPLQRYIAMMNLQETDERLFYKLLIDNVVELLPFVYTPTVGEACQKYGSIFGRPQGLYVSLKDKGKVLEVLRNWPHRNIQVICVTDGERILGLGDLGCQGMGIPVGKLALYTALGGVDPSVCLPITIDVGTNNEFLLNDEFYIGLRQKRATGEEYDELIEEFMSAVKQFYGEKVLIQFEDFANHNAFDLLEKYSKSHLVFNDDIQGTASVVLAGLLAALKMVGGTLAEQTYLFLGAGEAGTGIAELIALEISKQTNAPIEECRKKVWLVDSKGLIVDSRKGSLQPFKKPWAHEHEPLKTLYDAVQSIKPTVLIGTSGVGRTFTKEIIEAMSSFNERPIIFSLSNPTSHSECTAEQAYTWSQGRSIFASGSPFAPVEYEGKTFVPGQSNNAYIFPGLGLGLVISGAVRVHEDMLLAASKALADQATQDNFEKGSIFPPFTSIRKISAHIAAAVAGKAYELGLATRLPPPSDLVKYAENCMYTPVYRNYR train_WT_idx000746 train +d-arabitol O=C([O-])C[C@H](O)C(=O)[O-] MLSTRTAAVAASASPASPWKLGGRSEGGASCDGCRTYRNTLRRRAAPAKVRALPPRRVDAVAMVSNAETETEKEQEEAAAASEELPVMPWATSVASGYTLLRDPHHNKGLAFTEEERDGHYLRGLLPPAVLSQELQIKKFMNTLRQYQTPLQRYIAMMNLQETDERLFYKLLIDNVVELLPFVYTPTVGEACQKYGSIFGRPQGLYVSLKDKGKVLEVLRNWPHRNIQVICVTDGERILGLGDLGCQGMGIPVGKLALYTALGGVDPSVCLPITIDVGTNNEFLLNDEFYIGLRQKRATGEEYDELIEEFMSAVKQFYGEKVLIQFEDFANHNAFDLLEKYSKSHLVFNDDIQGTASVVLAGLLAALKMVGGTLAEQTYLFLGAGEAGTGIAELIALEISKQTNAPIEECRKKVWLVDSKGLIVDSRKGSLQPFKKPWAHEHEPLKTLYDAVQSIKPTVLIGTSGVGRTFTKEIIEAMSSFNERPIIFSLSNPTSHSECTAEQAYTWSQGRSIFASGSPFAPVEYEGKTFVPGQSNNAYIFPGLGLGLVISGAVRVHEDMLLAASKALADQATQDNFEKGSIFPPFTSIRKISAHIAAAVAGKAYELGLATRLPPPSDLVKYAENCMYTPVYRNYR train_WT_idx000747 train +l-mannitol [Mg+2] MLSTRTAAVAASASPASPWKLGGRSEGGASCDGCRTYRNTLRRRAAPAKVRALPPRRVDAVAMVSNAETETEKEQEEAAAASEELPVMPWATSVASGYTLLRDPHHNKGLAFTEEERDGHYLRGLLPPAVLSQELQIKKFMNTLRQYQTPLQRYIAMMNLQETDERLFYKLLIDNVVELLPFVYTPTVGEACQKYGSIFGRPQGLYVSLKDKGKVLEVLRNWPHRNIQVICVTDGERILGLGDLGCQGMGIPVGKLALYTALGGVDPSVCLPITIDVGTNNEFLLNDEFYIGLRQKRATGEEYDELIEEFMSAVKQFYGEKVLIQFEDFANHNAFDLLEKYSKSHLVFNDDIQGTASVVLAGLLAALKMVGGTLAEQTYLFLGAGEAGTGIAELIALEISKQTNAPIEECRKKVWLVDSKGLIVDSRKGSLQPFKKPWAHEHEPLKTLYDAVQSIKPTVLIGTSGVGRTFTKEIIEAMSSFNERPIIFSLSNPTSHSECTAEQAYTWSQGRSIFASGSPFAPVEYEGKTFVPGQSNNAYIFPGLGLGLVISGAVRVHEDMLLAASKALADQATQDNFEKGSIFPPFTSIRKISAHIAAAVAGKAYELGLATRLPPPSDLVKYAENCMYTPVYRNYR train_WT_idx000749 train +d-altritol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MGSTPTDLPGEDVADNRSGVGGGISDVYGEDSATLDQLVTPWVTSVASGYTLMRDPRYNKGLAFTDKERDAHYLTGLLPPVILSQDVQERKVMHNLRQYTVPLQRYMALMDLQERNERLFYKLLIDNVEELLPVVYTPTVGEACQKYGSIFRKPQGLYISLNEKGKILEVLKNWPQRGIQVIVVTDGERILGLGDLGCQGMGIPVGKLSLYTALGGIRPSACLPITIDVGTNNEKLLNDEFYIGLKQRRATGQEYAEFLHEFMCAVKQNYGEKVLVQFEDFANHNAFDLLSKYSDSHLVFNDDIQGTASVVLAGLIAAQKVLGKKLADHTFLFLGAGEAGTGIAELIALKISKETGAPITETRKKIWLVDSKGLIVSSRKESLQHFKQPWAHEHKPVKDLIGAVNAIKPTVLIGTSGVGQTFTKEVVEAMATNNEKPLILALSNPTSQAECTAEQAYTWTKGRAIFGSGSPFDPVVYDGKTYLPGQANNCYIFPGLGLGLIMSGAIRVRDDMLLAASEALAAQVTEEHYANGLIYPPFSNIREISANIAACVAAKTYDLGLASNLPRAKDLVKFAESSMYSPVYRNYR train_WT_idx000751 train +d-iditol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MGTNQTQISDEYVTGNSSGVGGGISDVYGEDSATLDQLVTPWVTSVASGYTLMRDPRYNKGLAFTDKERDAHYITGLLPPVVLSQDVQERKVMHNLRQYTVPLQRYMALMDLQERNERLFYKLLIDNVEELLPVVYTPTVGEACQKYGSIYRRPQGLYISLKEKGKILEVLKNWPQRGIQVIVVTDGERILGLGDLGCQGMGIPVGKLSLYTALGGIRPSACLPITIDVGTNNEKLLNNEFYIGLKQKRANGEEYAEFLQEFMCAVKQNYGEKVLVQFEDFANHHAFELLSKYCSSHLVFNDDIQGTASVVLAGLIAAQKVLGKSLADHTFLFLGAGEAGTGIAELIALKISKETGKPIDETRKKIWLVDSKGLIVSERKESLQHFKQPWAHDHKPVKELLAAVNAIKPTVLIGTSGVGKTFTKEVVEAMATLNEKPLILALSNPTSQAECTAEEAYTWTKGRAIFASGSPFDPVQYDGKKFTPGQANNCYIFPGLGLGLIMSGAIRVRDDMLLAASEALASQVTEENFANGLIYPPFANIRKISANIAASVGAKTYELGLASNLPRPKDLVKMAESCMYSPVYRNFR train_WT_idx000752 train +glycol O=C([O-])C[C@H](O)C(=O)[O-] MGTNQTQISDEYVTGNSSGVGGGISDVYGEDSATLDQLVTPWVTSVASGYTLMRDPRYNKGLAFTDKERDAHYITGLLPPVVLSQDVQERKVMHNLRQYTVPLQRYMALMDLQERNERLFYKLLIDNVEELLPVVYTPTVGEACQKYGSIYRRPQGLYISLKEKGKILEVLKNWPQRGIQVIVVTDGERILGLGDLGCQGMGIPVGKLSLYTALGGIRPSACLPITIDVGTNNEKLLNNEFYIGLKQKRANGEEYAEFLQEFMCAVKQNYGEKVLVQFEDFANHHAFELLSKYCSSHLVFNDDIQGTASVVLAGLIAAQKVLGKSLADHTFLFLGAGEAGTGIAELIALKISKETGKPIDETRKKIWLVDSKGLIVSERKESLQHFKQPWAHDHKPVKELLAAVNAIKPTVLIGTSGVGKTFTKEVVEAMATLNEKPLILALSNPTSQAECTAEEAYTWTKGRAIFASGSPFDPVQYDGKKFTPGQANNCYIFPGLGLGLIMSGAIRVRDDMLLAASEALASQVTEENFANGLIYPPFANIRKISANIAASVGAKTYELGLASNLPRPKDLVKMAESCMYSPVYRNFR train_WT_idx000753 train +l-sorbitol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MISLTPSLFLNKTVVPGCSTRLSLRQPRTIITPPASLRVFSSLGSNQDPTGSVLIETTATSSSSLETSAADIVPKSTVSGGVQDVYGEDAATEDMPITPWSLSVASGYTLLRDPHHNKGLAFSHRERDAHYLRGLLPPTVISQDLQVKKIMHTLRQYQVPLQKYMAMMDLQETNERLFYKLLIDHVEELLPVIYTPTVGEACQKYGSIFLRPQGLFISLKEKGKIHEVLRNWPEKNIQVIVVTDGERILGLGDLGCQGMGIPVGKLSLYTALGGVRPSACLPVTIDVGTNNEKLLNDEFYIGLRQRRATGEEYSELMHEFMTAVKQNYGEKVVIQFEDFANHNAFDLLAKYGTTHLVFNDDIQGTASVVLAGLIAALRFVGGSLSDHRFLFLGAGEAGTGIAELIALEISKKSHIPLEEARKNIWLVDSKGLIVSSRKESIQHFKKPWAHDHEPIRELVDAVKAIKPTVLIGTSGVGQTFTQDVVETMAKLNEKPIILSLSNPTSQSECTAEEAYTWSQGRAIFASGSPFAPVEYEGKTFVPGQANNAYIFPGFGLGLIMSGTIRVHDDMLLAASEALAEELMEEHYEKGMIYPPFRNIRKISARIAAKVAAKAYELGLATRLPQPKELEQCAESSMYSPSYRSYR train_WT_idx000754 train +d-mannitol O=C([O-])C[C@H](O)C(=O)[O-] MISLTPSLFLNKTVVPGCSTRLSLRQPRTIITPPASLRVFSSLGSNQDPTGSVLIETTATSSSSLETSAADIVPKSTVSGGVQDVYGEDAATEDMPITPWSLSVASGYTLLRDPHHNKGLAFSHRERDAHYLRGLLPPTVISQDLQVKKIMHTLRQYQVPLQKYMAMMDLQETNERLFYKLLIDHVEELLPVIYTPTVGEACQKYGSIFLRPQGLFISLKEKGKIHEVLRNWPEKNIQVIVVTDGERILGLGDLGCQGMGIPVGKLSLYTALGGVRPSACLPVTIDVGTNNEKLLNDEFYIGLRQRRATGEEYSELMHEFMTAVKQNYGEKVVIQFEDFANHNAFDLLAKYGTTHLVFNDDIQGTASVVLAGLIAALRFVGGSLSDHRFLFLGAGEAGTGIAELIALEISKKSHIPLEEARKNIWLVDSKGLIVSSRKESIQHFKKPWAHDHEPIRELVDAVKAIKPTVLIGTSGVGQTFTQDVVETMAKLNEKPIILSLSNPTSQSECTAEEAYTWSQGRAIFASGSPFAPVEYEGKTFVPGQANNAYIFPGFGLGLIMSGTIRVHDDMLLAASEALAEELMEEHYEKGMIYPPFRNIRKISARIAAKVAAKAYELGLATRLPQPKELEQCAESSMYSPSYRSYR train_WT_idx000755 train +volemitol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MGSTPTDLPGEDVADNRSGVGGGISDVYGEDSATLDQLVTPWVTSVASGYTLMRDPRYNKGLAFTDKERDAHYLTGLLPPVILSQDVQERKVMHNLRQYTVPLQRYMALMDLQERNERLFYKLLIDNVEELLPVVYTPTVGEACQKYGSIFRKPQGLYISLNEKGKILEVLKNWPQRGIQVIVVTDGERILGLGDLGCQGMGIPVGKLSLYTALGGIRPSACLPITIDVGTNNEKLLNDEFYIGLKQRRATGQEYAEFLHEFMCAVKQNYGEKVLVQFEDFANHNAFDLLSKYSDSHLVFNDDIQGTASVVLAGLIAAQKVLGKKLADHTFLFLGAGEAGTGIAELIALKISKETGAPITETRKKIWLVDSKGLIVSSRKESLQHFKQPWAHEHKPVKDLIGAVNAIKPTVLIGTSGVGQTFTKEVVEAMATNNEKPLILALSNPTSQAECTAEQAYTWTKGRAIFGSGSPFDPVVYDGKTYLPGQANNCYIFPGLGLGLIMSGAIRVRDDMLLAASEALAAQVTEEHYANGLIYPPFSNIREISANIAACVAAKTYDLGLASNLPRAKDLVKFAESSMYSPVYRNYR train_WT_idx000757 train +d-glycero-l-gulo-heptitol CC(=O)C(=O)[O-] MGTNQTQISDEYVTGNSSGVGGGISDVYGEDSATLDQLVTPWVTSVASGYTLMRDPRYNKGLAFTDKERDAHYITGLLPPVVLSQDVQERKVMHNLRQYTVPLQRYMALMDLQERNERLFYKLLIDNVEELLPVVYTPTVGEACQKYGSIYRRPQGLYISLKEKGKILEVLKNWPQRGIQVIVVTDGERILGLGDLGCQGMGIPVGKLSLYTALGGIRPSACLPITIDVGTNNEKLLNNEFYIGLKQKRANGEEYAEFLQEFMCAVKQNYGEKVLVQFEDFANHHAFELLSKYCSSHLVFNDDIQGTASVVLAGLIAAQKVLGKSLADHTFLFLGAGEAGTGIAELIALKISKETGKPIDETRKKIWLVDSKGLIVSERKESLQHFKQPWAHDHKPVKELLAAVNAIKPTVLIGTSGVGKTFTKEVVEAMATLNEKPLILALSNPTSQAECTAEEAYTWTKGRAIFASGSPFDPVQYDGKKFTPGQANNCYIFPGLGLGLIMSGAIRVRDDMLLAASEALASQVTEENFANGLIYPPFANIRKISANIAASVGAKTYELGLASNLPRPKDLVKMAESCMYSPVYRNFR train_WT_idx000758 train +(r)-1,2-butanediol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MISLTPSLFLNKTVVPGCSTRLSLRQPRTIITPPASLRVFSSLGSNQDPTGSVLIETTATSSSSLETSAADIVPKSTVSGGVQDVYGEDAATEDMPITPWSLSVASGYTLLRDPHHNKGLAFSHRERDAHYLRGLLPPTVISQDLQVKKIMHTLRQYQVPLQKYMAMMDLQETNERLFYKLLIDHVEELLPVIYTPTVGEACQKYGSIFLRPQGLFISLKEKGKIHEVLRNWPEKNIQVIVVTDGERILGLGDLGCQGMGIPVGKLSLYTALGGVRPSACLPVTIDVGTNNEKLLNDEFYIGLRQRRATGEEYSELMHEFMTAVKQNYGEKVVIQFEDFANHNAFDLLAKYGTTHLVFNDDIQGTASVVLAGLIAALRFVGGSLSDHRFLFLGAGEAGTGIAELIALEISKKSHIPLEEARKNIWLVDSKGLIVSSRKESIQHFKKPWAHDHEPIRELVDAVKAIKPTVLIGTSGVGQTFTQDVVETMAKLNEKPIILSLSNPTSQSECTAEEAYTWSQGRAIFASGSPFAPVEYEGKTFVPGQANNAYIFPGFGLGLIMSGTIRVHDDMLLAASEALAEELMEEHYEKGMIYPPFRNIRKISARIAAKVAAKAYELGLATRLPQPKELEQCAESSMYSPSYRSYR train_WT_idx000759 train +2,3-butanediol CC(=O)C(=O)[O-] MGSTPTDLPGEDVADNRSGVGGGISDVYGEDSATLDQLVTPWVTSVASGYTLMRDPRYNKGLAFTDKERDAHYLTGLLPPVILSQDVQERKVMHNLRQYTVPLQRYMALMDLQERNERLFYKLLIDNVEELLPVVYTPTVGEACQKYGSIFRKPQGLYISLNEKGKILEVLKNWPQRGIQVIVVTDGERILGLGDLGCQGMGIPVGKLSLYTALGGIRPSACLPITIDVGTNNEKLLNDEFYIGLKQRRATGQEYAEFLHEFMCAVKQNYGEKVLVQFEDFANHNAFDLLSKYSDSHLVFNDDIQGTASVVLAGLIAAQKVLGKKLADHTFLFLGAGEAGTGIAELIALKISKETGAPITETRKKIWLVDSKGLIVSSRKESLQHFKQPWAHEHKPVKDLIGAVNAIKPTVLIGTSGVGQTFTKEVVEAMATNNEKPLILALSNPTSQAECTAEQAYTWTKGRAIFGSGSPFDPVVYDGKTYLPGQANNCYIFPGLGLGLIMSGAIRVRDDMLLAASEALAAQVTEEHYANGLIYPPFSNIREISANIAACVAAKTYDLGLASNLPRAKDLVKFAESSMYSPVYRNYR train_WT_idx000760 train +(r)-1,2,4-butanetriol [Mn+2] MKKGYEVLRDPHLNKGMAFTLEERQQLNIHGLLPPCFLGQDAQVYSILKNFERLTSDLDRYILLMSLQDRNEKLFYKVLTSDIERFMPIVYTPTVGLACQHYGLAFRRPRGLFITIHDRGHIATMLQSWPESVIKAIVVTDGERILGLGDLGCYGMGIPVGKLALYTACGGVKPHQCLPVMLDVGTDNETLLKDPLYIGLRHKRIRGQAYDDLLDEFMEAVTSRYGMNCLIQFEDFANANAFRLLHKYRNKYCTFNDDIQGTASVAVAGLLAALRITKNRLSDHTVLFQGAGEAALGIANLIVMAMQKEGVSKEEAIKRIWMVDSKGLIVKGRASLTPEKEHFAHEHCEMKNLEDIVKDIKPTVLIGVAAIGGAFTQQILQDMAAFNKRPIIFALSNPTSKAECTAEQLYKYTEGRGIFASGSPFDPVTLPSGQTLYPGQGNNSYVFPGVALGVISCGLKHIGDDVFLTTAEVIAQEVSEENLQEGRLYPPLVTIQQVSLKIAVRIAKEAYRNNTASTYPQPEDLEAFIRSQVYSTDYNCFVADSYTWPEEAMKVKL train_WT_idx000761 train +1,2,3-hexanetriol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKKGYEVLRDPHLNKGMAFTLEERQQLNIHGLLPPCFLGQDAQVYSILKNFERLTSDLDRYILLMSLQDRNEKLFYKVLTSDIERFMPIVYTPTVGLACQHYGLAFRRPRGLFITIHDRGHIATMLQSWPESVIKAIVVTDGERILGLGDLGCYGMGIPVGKLALYTACGGVKPHQCLPVMLDVGTDNETLLKDPLYIGLRHKRIRGQAYDDLLDEFMEAVTSRYGMNCLIQFEDFANANAFRLLHKYRNKYCTFNDDIQGTASVAVAGLLAALRITKNRLSDHTVLFQGAGEAALGIANLIVMAMQKEGVSKEEAIKRIWMVDSKGLIVKGRASLTPEKEHFAHEHCEMKNLEDIVKDIKPTVLIGVAAIGGAFTQQILQDMAAFNKRPIIFALSNPTSKAECTAEQLYKYTEGRGIFASGSPFDPVTLPSGQTLYPGQGNNSYVFPGVALGVISCGLKHIGDDVFLTTAEVIAQEVSEENLQEGRLYPPLVTIQQVSLKIAVRIAKEAYRNNTASTYPQPEDLEAFIRSQVYSTDYNCFVADSYTWPEEAMKVKL train_WT_idx000762 train +1,2,3-octanetriol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MDDQLKQSALDFHEFPVPGKIQVSPTKPLATQRDLALAYSPGVAAPCLEIEKDPLKAYKYTARGNLVAVISNGTAVLGLGNIGALAGKPVMEGKGVLFKKFAGIDVFDIEVDELDPDKFIEVVAALEPTFGGINLEDIKAPECFYIEQKLRERMNIPVFHDDQHGTAIISTAAILNGLRVVEKNISDVRMVVSGAGAAAIACMNLLVALGLQKHNIVVCDSKGVIYQGREPNMAETKAAYAVVDDGKRTLDDVIEGADIFLGCSGPKVLTQEMVKKMARAPMILALANPEPEILPPLAKEVRPDAIICTGRSDYPNQVNNVLCFPFIFRGALDVGATAINEEMKLAAVRAIAELAHAEQSEVVASAYGDQDLSFGPEYIIPKPFDPRLIVKIAPAVAKAAMESGVATRPIADFDVYIDKLTEFVYKTNLFMKPIFSQARKAPKRVVLPEGEEARVLHATQELVTLGLAKPILIGRPNVIEMRIQKLGLQIKAGVDFEIVNNESDPRFKEYWTEYFQIMKRRGVTQEQAQRALISNPTVIGAIMVQRGEADAMICGTVGDYHEHFSVVKNVFGYRDGVHTAGAMNALLLPSGNTFIADTYVNDEPDAEELAEITLMAAETVRRFGIEPRVALLSHSNFGSSDCPSSSKMRQALELVRERAPELMIDGEMHGDAALVEAIRNDRMPDSSLKGSANILVMPNMEAARISYNLLRVSSSEGVTVGPVLMGVAKPVHVLTPIASVRRIVNMVALAVVEAQTQPL train_WT_idx000763 train +1,2,7,8-octanetetrol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MDDQLKQSALDFHEFPVPGKIQVSPTKPLATQRDLALAYSPGVAAPCLEIEKDPLKAYKYTARGNLVAVISNGTAVLGLGNIGALAGKPVMEGKGVLFKKFAGIDVFDIEVDELDPDKFIEVVAALEPTFGGINLEDIKAPECFYIEQKLRERMNIPVFHDDQHGTAIISTAAILNGLRVVEKNISDVRMVVSGAGAAAIACMNLLVALGLQKHNIVVCDSKGVIYQGREPNMAETKAAYAVVDDGKRTLDDVIEGADIFLGCSGPKVLTQEMVKKMARAPMILALANPEPEILPPLAKEVRPDAIICTGRSDYPNQVNNVLCFPFIFRGALDVGATAINEEMKLAAVRAIAELAHAEQSEVVASAYGDQDLSFGPEYIIPKPFDPRLIVKIAPAVAKAAMESGVATRPIADFDVYIDKLTEFVYKTNLFMKPIFSQARKAPKRVVLPEGEEARVLHATQELVTLGLAKPILIGRPNVIEMRIQKLGLQIKAGVDFEIVNNESDPRFKEYWTEYFQIMKRRGVTQEQAQRALISNPTVIGAIMVQRGEADAMICGTVGDYHEHFSVVKNVFGYRDGVHTAGAMNALLLPSGNTFIADTYVNDEPDAEELAEITLMAAETVRRFGIEPRVALLSHSNFGSSDCPSSSKMRQALELVRERAPELMIDGEMHGDAALVEAIRNDRMPDSSLKGSANILVMPNMEAARISYNLLRVSSSEGVTVGPVLMGVAKPVHVLTPIASVRRIVNMVALAVVEAQTQPL train_WT_idx000764 train +1-(4-hydroxyphenyl)-2-aminoethanol O=C(CO)[C@H](O)[C@H](O)CO MNKNKNIGIILAGGVGSRMGLGYPKQFSKIAGKTALEHTLAIFQEHKEIDEIIIVSERTSYRRIEDIVSKLDFSKVNRIIFGGKERSDSTLSAITALQDEPENTKLIIHDAVRPLLATEIISECIAKLDKYNAVDVAIPAVDTIVHVNNDTQEIIKIPKRAEYYQGQTPQAFKLGTLKKAYDIYTQGGIEGTCDCSIVLKTLPEERVGIVSGSETNIKLTRPVDLFIADKLFQSRSHFSLRNITSIDRLYDMKDQVLVVIGGSYGIGAHIIDIAKKFGIKTYSLSRSNGVDVGDVKSIEKAFAEIYAKEHKIDHIVNTAAVLNHKTLVSMSYEEILTSINVNYTGMINAVITAYPYLKQTHGSFLGFTSSSYTRGRPFYAIYSSAKAAVVNLTQAISEEWLPDNIKINCVNPERTKTPMRTKAFGIEPEGTLLDAKTVAFASLVVLASRETGNIIDVVLKDEEYITNILADLYK train_WT_idx000766 train +nadh O=C(CO)[C@H](O)[C@H](O)COP(=O)(O)O MNKNKNIGIILAGGVGSRMGLGYPKQFSKIAGKTALEHTLAIFQEHKEIDEIIIVSERTSYRRIEDIVSKLDFSKVNRIIFGGKERSDSTLSAITALQDEPENTKLIIHDAVRPLLATEIISECIAKLDKYNAVDVAIPAVDTIVHVNNDTQEIIKIPKRAEYYQGQTPQAFKLGTLKKAYDIYTQGGIEGTCDCSIVLKTLPEERVGIVSGSETNIKLTRPVDLFIADKLFQSRSHFSLRNITSIDRLYDMKDQVLVVIGGSYGIGAHIIDIAKKFGIKTYSLSRSNGVDVGDVKSIEKAFAEIYAKEHKIDHIVNTAAVLNHKTLVSMSYEEILTSINVNYTGMINAVITAYPYLKQTHGSFLGFTSSSYTRGRPFYAIYSSAKAAVVNLTQAISEEWLPDNIKINCVNPERTKTPMRTKAFGIEPEGTLLDAKTVAFASLVVLASRETGNIIDVVLKDEEYITNILADLYK train_WT_idx000768 train +d-fructose N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MIYAGILAGGIGSRMGNVPLPKQFLDIDNKPILIHTIEKFILVSEFNEIIIATPAQWISHTQDILKKYNITDQRVKVVAGGTDRNETIMNIIDHIRNVNGINNDDVIVTHDAVRPFLTQRIIKENIEVAAKYGAVDTVIEAIDTIVMSKDKQNIHSIPVRNEMYQGQTPQSFNIKLLQDSYRALSSEQKEILSDACKIIVESGHAVKLVRGELYNIKVTTPYDLKVANAIIQGDIADD train_WT_idx000769 train +prostaglandin e2 N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MTKEAPSIVWTKTDESPALASYSLLPIVQAFTKTAGVSVVEKDISLAGRLIATFADTLKPEQRQPDALAELGALAKRPEANIIKLPNISASLPQLKAAIKELQGKGYDLPDYPEEPKTDAEREIKARYAKVLGSAVNPVLREGNSDRRSAPSVKQYAKNHPHKMGAWKASSKTNVAHMAGGDFYGSEKSITMTADGSFMIEFFGEDGHTHVLKKKVRYKAGEILDAAFISRDALRAFYADAIEAAKAEGVLLSLHLKATMMKVSDPIMFGHAVSVYFKDVFEKHAETFKDIGVNPNNGLGDLYAKLGKLPEDKRAEIEADIKAVYAKRPQLAMVNSDKGITNLHVPSDVIVDASMPAMIREGGKMWDVEGKTADTLAMIPDRCYATIYQVMIDDCKVHGQFDPKTMGSVSNIGLMAQQAEEYGSHDKTFEIVEGHGKVRAIDEDGNVILEQEVQHGDIFRMCQAKDAPIQDWVKLAVNRARASGLPAIFWLDPKRGHDAQVIAKVQHYLKDHNVAGLDIRILSPDDAMRFTLARIRKGKDTISVTGNVLRDYLTDLFPILELGTSAKMLSIVPLMDGGGLFETGAGGSAPRHIQQFQEDGYLRWDSLGEYLALGVSLEHLGQTYRNEKAEVLAETLDQATAKVLENDKGPARRIGGIDNRGSHFYLAMYWAQALAAQTKDAALQALFAPLAKTLTENEAQIVAELAAAQGHPVEIGGYYRPDFAKASAAMRPSATLNAALESLR train_WT_idx000771 train +prostaglandin e2 O=C(O)CC(C(=O)O)C(O)C(=O)O MTKEAPSIVWTKTDESPALASYSLLPIVQAFTKTAGVSVVEKDISLAGRLIATFADTLKPEQRQPDALAELGALAKRPEANIIKLPNISASLPQLKAAIKELQGKGYDLPDYPEEPKTDAEREIKARYAKVLGSAVNPVLREGNSDRRSAPSVKQYAKNHPHKMGAWKASSKTNVAHMAGGDFYGSEKSITMTADGSFMIEFFGEDGHTHVLKKKVRYKAGEILDAAFISRDALRAFYADAIEAAKAEGVLLSLHLKATMMKVSDPIMFGHAVSVYFKDVFEKHAETFKDIGVNPNNGLGDLYAKLGKLPEDKRAEIEADIKAVYAKRPQLAMVNSDKGITNLHVPSDVIVDASMPAMIREGGKMWDVEGKTADTLAMIPDRCYATIYQVMIDDCKVHGQFDPKTMGSVSNIGLMAQQAEEYGSHDKTFEIVEGHGKVRAIDEDGNVILEQEVQHGDIFRMCQAKDAPIQDWVKLAVNRARASGLPAIFWLDPKRGHDAQVIAKVQHYLKDHNVAGLDIRILSPDDAMRFTLARIRKGKDTISVTGNVLRDYLTDLFPILELGTSAKMLSIVPLMDGGGLFETGAGGSAPRHIQQFQEDGYLRWDSLGEYLALGVSLEHLGQTYRNEKAEVLAETLDQATAKVLENDKGPARRIGGIDNRGSHFYLAMYWAQALAAQTKDAALQALFAPLAKTLTENEAQIVAELAAAQGHPVEIGGYYRPDFAKASAAMRPSATLNAALESLR train_WT_idx000772 train +prostaglandin e2 N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM train_WT_idx000773 train +prostaglandin e2 O=C(O)CC(C(=O)O)C(O)C(=O)O MAALSGVRWLTRALVSAGNPGAWRGLSTSAAAHAASRSQAEDVRVEGSFPVTMLPGDGVGPELMHAVKEVFKAAAVPVEFQEHHLSEVQNMASEEKLEQVLSSMKENKVAIIGKIHTPMEYKGELASYDMRLRRKLDLFANVVHVKSLPGYMTRHNNLDLVIIREQTEGEYSSLEHESARGVIECLKIVTRAKSQRIAKFAFDYATKKGRGKVTAVHKANIMKLGDGLFLQCCEEVAELYPKIKFETMIIDNCCMQLVQNPYQFDVLVMPNLYGNIIDNLAAGLVGGAGVVPGESYSAEYAVFETGARHPFAQAVGRNIANPTAMLLSASNMLRHLNLEYHSSMIADAVKKVIKVGKVRTRDMGGYSTTTDFIKSVIGHLQTKGS train_WT_idx000774 train +nad+ O=C(O)CC(C(=O)O)C(O)C(=O)O MALKVATVAGSAAKAVLGPALLCRPWEVLGAHEVPSRNIFSEQTIPPSAKYGGRHTVTMIPGDGIGPELMLHVKSVFRHACVPVDFEEVHVSSNADEEDIRNAIMAIRRNRVALKGNIETNHNLPPSHKSRNNILRTSLDLYANVIHCKSLPGVVTRHKDIDILIVRENTEGEYSSLEHESVAGVVESLKIITKAKSLRIAEYAFKLAQESGRKKVTAVHKANIMKLGDGLFLQCCREVAARYPQITFENMIVDNTTMQLVSRPQQFDVMVMPNLYGNIVNNVCAGLVGGPGLVAGANYGHVYAVFETATRNTGKSIANKNIANPTATLLASCMMLDHLKLHSYATSIRKAVLASMDNENMHTPDIGGQGTTSEAIQDVIRHIRVINGRAVEA train_WT_idx000776 train +cortisone N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAALSGVRWLTRALVSAGNPGAWRGLSTSAAAHAASRSQAEDVRVEGSFPVTMLPGDGVGPELMHAVKEVFKAAAVPVEFQEHHLSEVQNMASEEKLEQVLSSMKENKVAIIGKIHTPMEYKGELASYDMRLRRKLDLFANVVHVKSLPGYMTRHNNLDLVIIREQTEGEYSSLEHESARGVIECLKIVTRAKSQRIAKFAFDYATKKGRGKVTAVHKANIMKLGDGLFLQCCEEVAELYPKIKFETMIIDNCCMQLVQNPYQFDVLVMPNLYGNIIDNLAAGLVGGAGVVPGESYSAEYAVFETGARHPFAQAVGRNIANPTAMLLSASNMLRHLNLEYHSSMIADAVKKVIKVGKVRTRDMGGYSTTTDFIKSVIGHLQTKGS train_WT_idx000777 train +cortisone N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAGPAWISKVSRLLGAFHNPKQVTRGFTGGVQTVTLIPGDGIGPEISAAVMKIFDAAKAPIQWEERNVTAIQGPGGKWMIPSEAKESMDKNKMGLKGPLKTPIAAGHPSMNLLLRKTFDLYANVRPCVSIEGYKTPYTDVNIVTIRENTEGEYSGIEHVIVDGVVQSIKLITEGASKRIAEFAFEYARNNHRSNVTAVHKANIMRMSDGLFLQKCREVAESCKDIKFNEMYLDTVCLNMVQDPSQFDVLVMPNLYGDILSDLCAGLIGGLGVTPSGNIGANGVAIFESVHGTAPDIAGKDMANPTALLLSAVMMLRHMGLFDHAARIEAACFATIKDGKSLTKDLGGNAKCSDFTEEICRRVKDLD train_WT_idx000778 train +nadp+ [Mn+2] MAALSGVRWLTRALVSAGNPGAWRGLSTSAAAHAASRSQAEDVRVEGSFPVTMLPGDGVGPELMHAVKEVFKAAAVPVEFQEHHLSEVQNMASEEKLEQVLSSMKENKVAIIGKIHTPMEYKGELASYDMRLRRKLDLFANVVHVKSLPGYMTRHNNLDLVIIREQTEGEYSSLEHESARGVIECLKIVTRAKSQRIAKFAFDYATKKGRGKVTAVHKANIMKLGDGLFLQCCEEVAELYPKIKFETMIIDNCCMQLVQNPYQFDVLVMPNLYGNIIDNLAAGLVGGAGVVPGESYSAEYAVFETGARHPFAQAVGRNIANPTAMLLSASNMLRHLNLEYHSSMIADAVKKVIKVGKVRTRDMGGYSTTTDFIKSVIGHLQTKGS train_WT_idx000780 train +nadp+ [Mn+2] MALKVATVAGSAAKAVLGPALLCRPWEVLGAHEVPSRNIFSEQTIPPSAKYGGRHTVTMIPGDGIGPELMLHVKSVFRHACVPVDFEEVHVSSNADEEDIRNAIMAIRRNRVALKGNIETNHNLPPSHKSRNNILRTSLDLYANVIHCKSLPGVVTRHKDIDILIVRENTEGEYSSLEHESVAGVVESLKIITKAKSLRIAEYAFKLAQESGRKKVTAVHKANIMKLGDGLFLQCCREVAARYPQITFENMIVDNTTMQLVSRPQQFDVMVMPNLYGNIVNNVCAGLVGGPGLVAGANYGHVYAVFETATRNTGKSIANKNIANPTATLLASCMMLDHLKLHSYATSIRKAVLASMDNENMHTPDIGGQGTTSEAIQDVIRHIRVINGRAVEA train_WT_idx000782 train +nadph [Mg+2] MGKHIRILKNQYLQFMSKRCIQSKAAFNICGKINVENPIVELDGDEMTRIIWKDIKEKLILPYVNLKIKYFDLSIENRDKTNDQVTIEAAEEIKKTSVGIKCATITPDAARVKEFNLKEMWKSPNGTIRNILDGTVFRTPILIKNIPKLVPNWKKPIVIGRHAYADQYKQKSLKIEKSGKFEIVFTPDDNSQVLRETVFHFKSPGVCLGMYNTEESIRNFALSCFQYALDLKMPVYMSTKSTILKIYDGLFKDIFDEIYEKQFKKSFEQHNLWYEHKLIDDMVAQVLKSEGGFLWACKNYDGDIQSDAVAQGYGSLGLMSSVLLCPDGVTCVSEAAHGTVTRHYRAYQKGEKTSTNPIASIFAWTKGLEHRAKLDKNDNLKQFCYALEKACIETVEDGLMSKDLAGCIKGIKNVTEKDYIFTQDLINAINEKLKLKILQNQSKNDPQATSYKLKNDNWNFYAPQEHST train_WT_idx000783 train +nadph N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MGKHIRILKNQYLQFMSKRCIQSKAAFNICGKINVENPIVELDGDEMTRIIWKDIKEKLILPYVNLKIKYFDLSIENRDKTNDQVTIEAAEEIKKTSVGIKCATITPDAARVKEFNLKEMWKSPNGTIRNILDGTVFRTPILIKNIPKLVPNWKKPIVIGRHAYADQYKQKSLKIEKSGKFEIVFTPDDNSQVLRETVFHFKSPGVCLGMYNTEESIRNFALSCFQYALDLKMPVYMSTKSTILKIYDGLFKDIFDEIYEKQFKKSFEQHNLWYEHKLIDDMVAQVLKSEGGFLWACKNYDGDIQSDAVAQGYGSLGLMSSVLLCPDGVTCVSEAAHGTVTRHYRAYQKGEKTSTNPIASIFAWTKGLEHRAKLDKNDNLKQFCYALEKACIETVEDGLMSKDLAGCIKGIKNVTEKDYIFTQDLINAINEKLKLKILQNQSKNDPQATSYKLKNDNWNFYAPQEHST train_WT_idx000784 train +nadph O=C(O)CC(C(=O)O)C(=O)C(=O)O MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM train_WT_idx000787 train +nadph O=C(O)CCC(=O)C(=O)O MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGRHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL train_WT_idx000789 train +nadph N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM train_WT_idx000790 train +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM train_WT_idx000792 train +nadph O=C(O)CC(C(=O)O)C(O)C(=O)O MPLITTETGKKMHVLEDGRKLITVIPGDGVGPECVEATLKVLEAAKAPLAYEVREAGASVFRRGIASGVPQETIESIRKTRVVLKGPLETPVGYGEKSANVTLRKLFETYANVRPVREFPNVPTPYAGRGIDLVVVRENVEDLYAGIEHMQTPSVAQTLKLISWKGSEKIVRFAFELARAEGRKKVHCATKSNIMKLAEGTLKRAFEQVAQEYPDIEAVHIIVDNAAHQLVKRPEQFEVIVTTNMNGDILSDLTSGLIGGLGFAPSANIGNEVAIFEAVHGSAPKYAGKNVINPTAVLLSAVMMLRYLEEFATADLIENALLYTLEEGRVLTGDVVGYDRGAKTTEYTEAIIQNLGKTPRKTQVRGYKPFRLPQVDGAIAPIVPRSRRVVGVDVFVETNLLPEALGKALEDLAAGTPFRLKMISNRGTQVYPPTGGLTDLVDHYRCRFLYTGEGEAKDPEILDLVSRVASRFRWMHLEKLQEFDGEPGFTKAQGED train_WT_idx000793 train +nadp+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSNAPKIKVSGPVVELDGDEMTRVIWKLIKDMLILPYLDIRLDYYDLGIEHRDATDDQVTIDAAYAIKKHGVGVKCATITPDEARVEEFNLKKMWLSPNGTIRNILGGTIFREPIVISNVPRLVPGWTKPIVIGRHAFGDQYRATNFKVDQPGTVTLTFTPADGSAPIVHEMVSIPEDGGVVLGMYNFKESIRDFARASFSYGLNAKWPVYLSTKNTILKAYDGMFKDEFERVYEEEFKAQFEAAGLTYEHRLIDDMVAACLKWEGGYVWACKNYDGDVQSDTVAQGYGSLGLMTSVLMTADGKTVEAEAAHGTVTRHYRQYQAGKPTSTNPIASIFAWTRGLQHRGKLDGTPEVIDFAHKLESVVIATVESGKMTKDLAILIGPEQDWLNSEEFLDAIADNLEKELAN train_WT_idx000794 train +nadp+ O=C(O)CCC(=O)C(=O)O MSNAPKIKVSGPVVELDGDEMTRVIWKLIKDMLILPYLDIRLDYYDLGIEHRDATDDQVTIDAAYAIKKHGVGVKCATITPDEARVEEFNLKKMWLSPNGTIRNILGGTIFREPIVISNVPRLVPGWTKPIVIGRHAFGDQYRATNFKVDQPGTVTLTFTPADGSAPIVHEMVSIPEDGGVVLGMYNFKESIRDFARASFSYGLNAKWPVYLSTKNTILKAYDGMFKDEFERVYEEEFKAQFEAAGLTYEHRLIDDMVAACLKWEGGYVWACKNYDGDVQSDTVAQGYGSLGLMTSVLMTADGKTVEAEAAHGTVTRHYRQYQAGKPTSTNPIASIFAWTRGLQHRGKLDGTPEVIDFAHKLESVVIATVESGKMTKDLAILIGPEQDWLNSEEFLDAIADNLEKELAN train_WT_idx000795 train +nadph N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MTDSTIIYTHTDEAPALATYSFLPVVRAYASQAGVAVETRDISLAGRIIALFPEYLTEDQRIPDALAELGELAKTPAANIIKLPNISASIPQLKAAVAELQGQGYALPAYPDDPKTDEERDIRARYDKVKGSAVNPVLREGNSDRRAPASVKNYAKTHPHRMGAWTGESKTNVATMGENDFRSTEKSAVIAEDGTLRIELVGDDGTTTVLRESVPVKKDEVVDASVLRVAALREFLTAQVARAKAEGILYSVHLKATMMKVSDPIIFGHVVRAFFPKTFAQYGDVLAKAGLTPNDGLGGIYKGLESLPEGAEIKASFDAELAEGPELAMVDSDKGITNLHVPSDVIIDASMPAMIRTSGHMWGADGGEHDALAVIPDSSYAGVYQAVIEDCRANGAYDPSTMGSVPNVGLMAQKAEEYGSHDKTFEIPTTGTVRLVDAAGNAVLEQTVSAGDIFRACQTKDAPIRDWVKLAVTRARATGDPAVFWLDEGRAHDANLIAKVKQYLTEHDTEGLDIRILDPVEATKLSVERIRRGENTISVTGNVLRDYLTDLFPILELGTSAKMLSVVPLMAGGGLFETGAGGSAPKHVQQLVKEDYLRWDSLGEFFALVPSLEKYAEATGNGKAKVLADTLDRATATFLNEDKSPTRRVGGIDNRGSHFYLSLYWAQELAKQTDDADLAKAFAPLAETLTASEQKIVEELNAVQGKPAEIGGYYQPDPAKAAKIMRPSTTWNEALASLA train_WT_idx000797 train +nadph N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MTDSTIIYTHTDEAPALATYSFLPVVRAYASQAGVAVETRDISLAGRIIALFPEYLTEDQRIPDALAELGELAKTPAANIIKLPNISASIPQLKAAVAELQGQGYALPAYPDDPKTDEERDIRARYDKVKGSAVNPVLREGNSDRRAPASVKNYAKTHPHRMGAWTGESKTNVATMGENDFRSTEKSAVIAEDGTLRIELVGDDGTTTVLRESVPVKKDEVVDASVLRVAALREFLTAQVARAKAEGILYSVHLKATMMKVSDPIIFGHVVRAFFPKTFAQYGDVLAKAGLTPNDGLGGIYKGLESLPEGAEIKASFDAELAEGPELAMVDSDKGITNLHVPSDVIIDASMPAMIRTSGHMWGADGGEHDALAVIPDSSYAGVYQAVIEDCRANGAYDPSTMGSVPNVGLMAQKAEEYGSHDKTFEIPTTGTVRLVDAAGNAVLEQTVSAGDIFRACQTKDAPIRDWVKLAVTRARATGDPAVFWLDEGRAHDANLIAKVKQYLTEHDTEGLDIRILDPVEATKLSVERIRRGENTISVTGNVLRDYLTDLFPILELGTSAKMLSVVPLMAGGGLFETGAGGSAPKHVQQLVKEDYLRWDSLGEFFALVPSLEKYAEATGNGKAKVLADTLDRATATFLNEDKSPTRRVGGIDNRGSHFYLSLYWAQELAKQTDDADLAKAFAPLAETLTASEQKIVEELNAVQGKPAEIGGYYQPDPAKAAKIMRPSTTWNEALASLA train_WT_idx000798 train +progesterone N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MTTHIQKPATGSPLTLLNGVLQVPDQPIIPFIEGDGIGCDVTPAMRSVVDAAVAKVYGGQRQIAWMELFAGQKAVQLYGEGQYLPDETMAAIREYKVAIKGPLETPVGGGIRSLNVAMRQDLDLYVCLRPVRYFEGTPSPMRHPEKVDMVIFRENSEDIYAGIEWPAGSPEAEKIIRFLREEMGVTKIRFPDSSAIGIKPVSTEGSERLIRRTIQYALEHGKPSVSLVHKGNIMKFTEGGFRDWGYALAEREFAGRVFTWRQKAAISKAEGKAAGQKAEQQAIADGKLIIKDVIADNFLQQILLRPEDYSVVATLNLNGDYVSDALAAEVGGIGMAPGANLSDTHAIFEATHGTAPDIAGQGKANPSSLILSAVMMLEHLGWGEAAQAIVAAMNATIAAGEVTGDLAALRGDVPALSTTEFTAALIRRF train_WT_idx000799 train +20alpha-hydroxy-4-pregnen-3-one N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAKIKVEGTVVELDGDEMTRVIWKDIKDRLILPYLDVNLDYYDLGIEHRDETDDQVTIDAAHAIQKHHVGVKCATITPDEARVKEFGLKKMWKSPNGTIRNILGGTIFREPIVMSNVPRLVPGWTKPIVVARHAFGDQYKATDFKVPGAGQLTVTFTPDDGSEPIQHVVYNYGEDGGVAQVQYNVNDSIRGFARACFNYGLMRHYPVYLSTKNTILKAYDGQFKDIFAEVFETEYKDRYAEAGLTYEHRLIDDMVASSLKWHGGYIWACKNYDGDVQSDSVAQGFGSLGLMTSVLMTPDGQTVEAEAAHGTVTRHYRRWQKGEKTSTNPIASIFAWTGGLKHRADLDGTPEVRHFAKTLEKVIVDTVEGGQMTKDLAMLIGPDEPWLDTDGFMNALDENLAKALAE train_WT_idx000800 train +20alpha-hydroxy-4-pregnen-3-one O=C(O)CC(C(=O)O)C(O)C(=O)O MSMLSRRLFSTSRLAAFSKIKVKQPVVELDGDEMTRIIWDKIKKKLILPYLDVDLKYYDLSVESRDATSDKITQDAAEAIKKYGVGIKCATITPDEARVKEFNLHKMWKSPNGTIRNILGGTVFREPIVIPRIPRLVPRWEKPIIIGRHAHGDQYKATDTLIPGPGSLELVYKPSDPTTAQPQTLKVYDYKGSGVAMAMYNTDESIEGFAHSSFKLAIDKKLNLFLSTKNTILKKYDGRFKDIFQEVYEAQYKSKFEQLGIHYEHRLIDDMVAQMIKSKGGFIMALKNYDGDVQSDIVAQGFGSLGLMTSILVTPDGKTFESEAAHGTVTRHYRKYQKGEETSTNSIASIFAWSRGLLKRGELDNTPALCKFANILESATLNTVQQDGIMTKDLALACGNNERSAYVTTEEFLDAVEKRLQKEIKSIE train_WT_idx000803 train +20alpha-hydroxy-4-pregnen-3-one O=C(O)CC(C(=O)O)C(O)C(=O)O MSTTATRGLSTKIKVKNPIVELDGDEMTRIIWKSIKDKLILPYLDIDLKYYDLGIEYRDQTNDQVTIDAAEAIKKYQVGVKCATITPDEARVKEFGLKKMWLSPNGTIRNILGGTVFREPIVIPAVPRLVPGWKEPIIIGRHAHGDQYKAQDAVIPGAGELTLNFKPANGGDEQVIKVYTYDAPGVAMAMYNTDESITGFAYSSFNLALQKKLPLYMSTKNTILKKYDGRFKDIFQEIYDKEYKDKFDAAGIWYEHRLIDDMVAQMIKSKGGFIMALKNYDGDVQSDIVAQGFGSLGLMTSVLVTPDGKTFESEAAHGTVTRHYRQHQQGKETSTNSIASIFAWTRGLIQRGILDETPEVTKFAEALEKATVDTVDKDGIMTKDLALAGGKTDRSSYVLTEEFIDAVANRLKKDLA train_WT_idx000804 train +5alpha-pregnane-3,20-dione O=C(O)CCC(=O)C(=O)O MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM train_WT_idx000805 train +5alpha-pregnane-3,20-dione Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1OP(=O)(O)O MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM train_WT_idx000806 train +5beta-pregnane-3,20-dione O=C([O-])C[C@H](O)C(=O)[O-] MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM train_WT_idx000807 train +nadp+ [Mg+2] MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGRHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL train_WT_idx000808 train +nadph O=C[C@H](O)C(O)(CO)CO MNMTELKGALIGCGFFAVNQMHAWKDVKGAGIAAICDRDPKRLKLVGDQFGIERRYGDAAALFADGGFDFVDIATTVQSHRALVEMAAAHKVPAICQKPFAKSLSDAKAMVRTCENADIPLMVHENFRWQTPIQAVKAVLESGAIGEPFWGRFSFRSGFDVFSGQPYLAEGERFIIEDLGIHTLDIARFILGDVATLTARTKRVNPKIKGEDVATILLDHQNGATSIVDVSYATKLGTEPFPETLIDIDGTQGTIRLSQGYRLEVTGPNGMTISDASPQLLSWASRPWHNIQESVLAIQQHWTDRLSSGGETSTSGADNLKTFALVEAAYESAANGRTVDIGAML train_WT_idx000810 train +sepiapterin O=C(O)[C@H](O)C(O)(CO)CO MAAELKTITVLGAGGKMGMRISANFQKSDYQVFYCENSPRAQEQVVAAGRELSIAEQVIPESDVVILAVPDIALKAVSGIVVPQMKSNAVLLTLDPAAAYANLIAKRDDIDYAVAHPCHPSVFLDRFTPEEHADAFGGVAAPQHVAASYETGSDEQKATLARVVKVMYGPVIDVHWVTVKQLAYLEPTLVETVACMVGTLMKEALDETINTIGVPEAAAKAMLYGHIQIALAVAFRSTNPFSDACMIAIEYGKENIIKPDWKKIFDEKELDLVIAKMLKIDAIER train_WT_idx000811 train +sepiapterin O=C(O)[C@H](O)C(O)(CO)CO MGKIVVSVIGAGGKMGTRTSNNLAKKPEEFDLLLVEASEAGIQSIKDRGFEPTPVEEALEKSDVVVFAVPDTLIGKLSAIYVPQLKPGTGFIILDPAAAVARELTLRDDCTFGVAHPCHPSYFLDQDTYEARQDRFGGCGGKQDIVMSKIQGNDDRFAQCVEVAKQMYAPVEHAYVMSSEQIAFLEPTLVELLGATCLYAMAETVDEAVKRGIPKEAAVSFLTGHIYNLSANFLGYIPGNPPVSDACKVAIGLGNRLVMREDWKKIWDDEVLNKVIATMLHPDKPQI train_WT_idx000812 train +sepiapterin N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAQADIALIGLAVMGQNLILNMNDHGFVVCAFNRTVSKVDDFLANEAKGTKVLGAHSLEEMVSKLKKPRRIILLVKAGQAVDNFIEKLVPLLDIGDIIIDGGNSEYRDTMRRCRDLKDKGILFVGSGVSGGEDGARYGPSLMPGGNKEAWPHIKAIFQGIAAKVGTGEPCCDWVGDDGAGHFVKMVHNGIEYGDMQLICEAYHLMKDVLGLGHKEMAKAFEEWNKTELDSFLIEITASILKFQDADGKHLLPKIRDSAGQKGTGKWTAISALEYGVPVTLIGEAVFARCLSSLKDERIQASKKLKGPQNIPFEGDKKSFLEDIRKALYASKIISYAQGFMLLRQAATEFGWTLNYGGIALMWRGGCIIRSVFLGKIKDAFDRNPGLQNLLLDDFFKSAVENCQDSWRRAISTGVQAGIPMPCFTTALSFYDGYRHAMLPANLIQAQRDYFGAHTYELLAKPGQFIHTNWTGHGGSVSSSSYNA train_WT_idx000813 train +sepiapterin N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSADFGLIGLAVMGQNLILNAADHGFTVCAYNRTQSKVDHFLANEAKGKSIIGATSIEDFISKLKRPRKVMLLVKAGAPVDALINQIVPLLEKGDIIIDGGNSHFPDSNRRYEELKKKGILFVGSGVSGGEEGARYGPSLMPGGSEEAWPHIKNIFQSISAKSDGEPCCEWVGPAGAGHYVKMVHNGIEYGDMQLICEAYDIMKRLGGFTDKEISDVFAKWNNGVLDSFLVEITRDILKFDDVDGKPLVEKIMDTAGQKGTGKWTAINALDLGMPVTLIGEAVFARCLSALKNERIRASKVLPGPEVPKDAVKDREQFVDDLEQALYASKIISYAQGFMLIREAAATYGWKLNNPAIALMWRGGCIIRSVFLGQITKAYREEPDLENLLFNKFFADAVTKAQSGWRKSIALATTYGIPTPAFSTALSFYDGYRSERLPANLLQAQRDYFGAHTFRVLPECASDNLPVDKDIHINWTGHGGNVSSSTYQA train_WT_idx000814 train +sepiapterin O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MSADFGLIGLAVMGQNLILNAADHGFTVCAYNRTQSKVDHFLANEAKGKSIIGATSIEDFISKLKRPRKVMLLVKAGAPVDALINQIVPLLEKGDIIIDGGNSHFPDSNRRYEELKKKGILFVGSGVSGGEEGARYGPSLMPGGSEEAWPHIKNIFQSISAKSDGEPCCEWVGPAGAGHYVKMVHNGIEYGDMQLICEAYDIMKRLGGFTDKEISDVFAKWNNGVLDSFLVEITRDILKFDDVDGKPLVEKIMDTAGQKGTGKWTAINALDLGMPVTLIGEAVFARCLSALKNERIRASKVLPGPEVPKDAVKDREQFVDDLEQALYASKIISYAQGFMLIREAAATYGWKLNNPAIALMWRGGCIIRSVFLGQITKAYREEPDLENLLFNKFFADAVTKAQSGWRKSIALATTYGIPTPAFSTALSFYDGYRSERLPANLLQAQRDYFGAHTFRVLPECASDNLPVDKDIHINWTGHGGNVSSSTYQA train_WT_idx000815 train +sepiapterin O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MQFNVAIMTKRTFGVIGLAVMGENLALNVESRGFPIAVFNRSPNKTEKFMAERAVGKDIKAAYTVEEFVQLLERPRKILVMVKAGGPVDAVINELKPLLEEGDMIIDGGNSLYEDTERRTKDLEATGLGFVGMGVSGGEEGALLGPSLMPGGTPAAYKELEPILTKIAAQVEDPDNPACVTFIGPGGAGHYVKMVHNGIEYGDMQLIAEAYDILKNGLGLSNEQLHEVFGQWNQTDELNSFLIEISTDIFAKKDPETGGHLIDYILDAAGQKGTGRWTVMSGLELGVPIPTIYAAVNARVMSSLKEERVAASGQLSGPSKTFSGDVEAWIPKVRDALYCSKMCSYAQGMALIAKASQEFGYDVNLPEIARIWKGGCIIRAGFLDKIKKAFKDNPQLPNLLLAPEFKQSILDRQGPWREVLMLANEMGIAVPAFSSSLDYFDSYRRAVLPQNLTQAQRDYFGAHTYERTDKPRGEFFHTEWLD train_WT_idx000816 train +sepiapterin N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MQFNVAIMTKRTFGVIGLAVMGENLALNVESRGFPIAVFNRSPNKTEKFMAERAVGKDIKAAYTVEEFVQLLERPRKILVMVKAGGPVDAVINELKPLLEEGDMIIDGGNSLYEDTERRTKDLEATGLGFVGMGVSGGEEGALLGPSLMPGGTPAAYKELEPILTKIAAQVEDPDNPACVTFIGPGGAGHYVKMVHNGIEYGDMQLIAEAYDILKNGLGLSNEQLHEVFGQWNQTDELNSFLIEISTDIFAKKDPETGGHLIDYILDAAGQKGTGRWTVMSGLELGVPIPTIYAAVNARVMSSLKEERVAASGQLSGPSKTFSGDVEAWIPKVRDALYCSKMCSYAQGMALIAKASQEFGYDVNLPEIARIWKGGCIIRAGFLDKIKKAFKDNPQLPNLLLAPEFKQSILDRQGPWREVLMLANEMGIAVPAFSSSLDYFDSYRRAVLPQNLTQAQRDYFGAHTYERTDKPRGEFFHTEWLD train_WT_idx000817 train +sepiapterin N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MQFNVAIMTKRTFGVIGLAVMGENLALNVESRGFPIAVFNRSPNKTEKFMAERAVGKDIKAAYTVEEFVQLLERPRKILVMVKAGGPVDAVINELKPLLEEGDMIIDGGNSLYEDTERRTKDLEATGLGFVGMGVSGGEEGALLGPSLMPGGTPAAYKELEPILTKIAAQVEDPDNPACVTFIGPGGAGHYVKMVHNGIEYGDMQLIAEAYDILKNGLGLSNEQLHEVFGQWNQTDELNSFLIEISTDIFAKKDPETGGHLIDYILDAAGQKGTGRWTVMSGLELGVPIPTIYAAVNARVMSSLKEERVAASGQLSGPSKTFSGDVEAWIPKVRDALYCSKMCSYAQGMALIAKASQEFGYDVNLPEIARIWKGGCIIRAGFLDKIKKAFKDNPQLPNLLLAPEFKQSILDRQGPWREVLMLANEMGIAVPAFSSSLDYFDSYRRAVLPQNLTQAQRDYFGAHTYERTDKPRGEFFHTEWLD train_WT_idx000818 train +sepiapterin N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MQIGLVGLGRMGLNLALNMLDHGHEVIGYARTRATVDKAAAQGVKGTCSLEEMVGKLVAPRLVWLMIPAGKAVDEVIEQLVPSLAPGDIIVDGGNSHYRDTLRRYKFLKARGIRFADSGTSGGVEGARHGACCMVGAEDEVFAYLEPLFKDITVPGGYLHTGPPGSGHYVKMVHNGIEYGMMQAIGEGMEVLASAPFKLDLKEVARVWRHGSVIRGWLMDLMENALAKDNTLDGIKDIAYSSGEGLWTVEEALRLKVPAPVITAALVMRYRSEQEESFATKVVAALRHEFGGHDVARK train_WT_idx000819 train +sepiapterin O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MQIGLVGLGRMGLNLALNMLDHGHEVIGYARTRATVDKAAAQGVKGTCSLEEMVGKLVAPRLVWLMIPAGKAVDEVIEQLVPSLAPGDIIVDGGNSHYRDTLRRYKFLKARGIRFADSGTSGGVEGARHGACCMVGAEDEVFAYLEPLFKDITVPGGYLHTGPPGSGHYVKMVHNGIEYGMMQAIGEGMEVLASAPFKLDLKEVARVWRHGSVIRGWLMDLMENALAKDNTLDGIKDIAYSSGEGLWTVEEALRLKVPAPVITAALVMRYRSEQEESFATKVVAALRHEFGGHDVARK train_WT_idx000820 train +l-glyceraldehyde O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MAQADIALIGLAVMGQNLILNMNDHGFVVCAFNRTVSKVDDFLANEAKGTKVLGAHSLEEMVSKLKKPRRIILLVKAGQAVDNFIEKLVPLLDIGDIIIDGGNSEYRDTMRRCRDLKDKGILFVGSGVSGGEDGARYGPSLMPGGNKEAWPHIKAIFQGIAAKVGTGEPCCDWVGDDGAGHFVKMVHNGIEYGDMQLICEAYHLMKDVLGLGHKEMAKAFEEWNKTELDSFLIEITASILKFQDADGKHLLPKIRDSAGQKGTGKWTAISALEYGVPVTLIGEAVFARCLSSLKDERIQASKKLKGPQNIPFEGDKKSFLEDIRKALYASKIISYAQGFMLLRQAATEFGWTLNYGGIALMWRGGCIIRSVFLGKIKDAFDRNPGLQNLLLDDFFKSAVENCQDSWRRAISTGVQAGIPMPCFTTALSFYDGYRHAMLPANLIQAQRDYFGAHTYELLAKPGQFIHTNWTGHGGSVSSSSYNA train_WT_idx000822 train +nadph O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MAQADIALIGLAVMGQNLILNMNDHGFVVCAFNRTVSKVDDFLANEAKGTKVVGAQSLKEMVSKLKKPRRIILLVKAGQAVDDFIEKLVPLLDTGDIIIDGGNSEYRDTTRRCRDLKAKGILFVGSGVSGGEEGARYGPSLMPGGNKEAWPHIKTIFQGIAAKVGTGEPCCDWVGDEGAGHFVKMVHNGIEYGDMQLICEAYHLMKDVLGMAQDEMAQAFEDWNKTELDSFLIEITANILKFQDTDGKHLLPKIRDSAGQKGTGKWTAISALEYGVPVTLIGEAVFARCLSSLKDERIQASKKLKGPQKFQFDGDKKSFLEDIRKALYASKIISYAQGFMLLRQAATEFGWTLNYGGIALMWRGGCIIRSVFLGKIKDAFDRNPELQNLLLDDFFKSAVENCQDSWRRAVSTGVQAGIPMPCFTTALSFYDGYRHEMLPASLIQAQRDYFGAHTYELLAKPGQFIHTNWTGHGGTVSSSSYNA train_WT_idx000823 train +nadp+ O=C(O)C[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MAQADIALIGLAVMGQNLILNMNDHGFVVCAFNRTVSKVDDFLANEAKGTKVLGAHSLEEMVSKLKKPRRIILLVKAGQAVDNFIEKLVPLLDIGDIIIDGGNSEYRDTMRRCRDLKDKGILFVGSGVSGGEDGARYGPSLMPGGNKEAWPHIKAIFQGIAAKVGTGEPCCDWVGDDGAGHFVKMVHNGIEYGDMQLICEAYHLMKDVLGLGHKEMAKAFEEWNKTELDSFLIEITASILKFQDADGKHLLPKIRDSAGQKGTGKWTAISALEYGVPVTLIGEAVFARCLSSLKDERIQASKKLKGPQNIPFEGDKKSFLEDIRKALYASKIISYAQGFMLLRQAATEFGWTLNYGGIALMWRGGCIIRSVFLGKIKDAFDRNPGLQNLLLDDFFKSAVENCQDSWRRAISTGVQAGIPMPCFTTALSFYDGYRHAMLPANLIQAQRDYFGAHTYELLAKPGQFIHTNWTGHGGSVSSSSYNA train_WT_idx000825 train +nad+ O=C(O)C[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MAQADIALIGLAVMGQNLILNMNDHGFVVCAFNRTVSKVDDFLANEAKGTKVVGAQSLKEMVSKLKKPRRIILLVKAGQAVDDFIEKLVPLLDTGDIIIDGGNSEYRDTTRRCRDLKAKGILFVGSGVSGGEEGARYGPSLMPGGNKEAWPHIKTIFQGIAAKVGTGEPCCDWVGDEGAGHFVKMVHNGIEYGDMQLICEAYHLMKDVLGMAQDEMAQAFEDWNKTELDSFLIEITANILKFQDTDGKHLLPKIRDSAGQKGTGKWTAISALEYGVPVTLIGEAVFARCLSSLKDERIQASKKLKGPQKFQFDGDKKSFLEDIRKALYASKIISYAQGFMLLRQAATEFGWTLNYGGIALMWRGGCIIRSVFLGKIKDAFDRNPELQNLLLDDFFKSAVENCQDSWRRAVSTGVQAGIPMPCFTTALSFYDGYRHEMLPASLIQAQRDYFGAHTYELLAKPGQFIHTNWTGHGGTVSSSSYNA train_WT_idx000826 train +nad+ O=C(O)C[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MSMDVGVVGLGVMGANLALNIAEKGFKVAVFNRTYSKSEEFMKANASAPFAGNLKAFETMEAFAASLKKPRKALILVQAGAATDSTTEQLKKVFEKGDILVDTGNAHFKDQGRRAQQLEAAGLRFLGMGISGGEEGARKGPAFFPGGTLSVWEEIRPIVEAAAAKADDGRPCVTMNGSGGAGSCVKMYHNSGEYAILQIWGEVFDILRAMGLNNDEVAAVLEDWKSKNFLKSYMLDISIAAARAKDKDGSYLTEHVMDRIGSKGTGLWSAQEALEIGVPAPSLNMAVVSRQFTMYKTERQANASNAPGITQSPGYTLKNKSPSGPEIKQLYDSVCIAIISCYAQMFQCLREMDKVHNFGLNLPATIATFRAGCILQGYLLKPMTEAFEKNPNISNLMCAFQTEIRAGLQNYRDMVALITSKLEVSIPVLSASLNYVTAMFTPTLKYGQLVSLQRDVFGRHGYERVDKDGRESFQWPELQ train_WT_idx000827 train +d-xylose OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MKAIIVKPPNAGVQVKDVDEKKLDSYGKIKIRTIYNGICGTDREIVNGKLTLSTLPKGKDFLVLGHEAIGVVEESYHGFSQGDLVMPVNRRGCGICRNCLVGRPDFCETGEFGEAGIHKMDGFMREWWYDDPKYLVKIPKSIEDIGILAQPLADIEKSIEEILEVQKRVPVWTCDDGTLNCRKVLVVGTGPIGVLFTLLFRTYGLEVWMANRREPTEVEQTVIEETKTNYYNSSNGYDKLKDSVGKFDVIIDATGADVNILGNVIPLLGRNGVLGLFGFSTSGSVPLDYKTLQEIVHTNKTIIGLVNGQKPHFQQAVVHLASWKTLYPKAAKMLITKTVSINDEKELLKVLREKEHGEIKIRILWE train_WT_idx000828 train +d-xylose OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O MKAIIVKPPNAGVQVKDVDEKKLDSYGKIKIRTIYNGICGTDREIVNGKLTLSTLPKGKDFLVLGHEAIGVVEESYHGFSQGDLVMPVNRRGCGICRNCLVGRPDFCETGEFGEAGIHKMDGFMREWWYDDPKYLVKIPKSIEDIGILAQPLADIEKSIEEILEVQKRVPVWTCDDGTLNCRKVLVVGTGPIGVLFTLLFRTYGLEVWMANRREPTEVEQTVIEETKTNYYNSSNGYDKLKDSVGKFDVIIDATGADVNILGNVIPLLGRNGVLGLFGFSTSGSVPLDYKTLQEIVHTNKTIIGLVNGQKPHFQQAVVHLASWKTLYPKAAKMLITKTVSINDEKELLKVLREKEHGEIKIRILWE train_WT_idx000829 train +d-xylose N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKAIIVKPPNAGVQVKDVDEKKLDSYGKIKIRTIYNGICGTDREIVNGKLTLSTLPKGKDFLVLGHEAIGVVEESYHGFSQGDLVMPVNRRGCGICRNCLVGRPDFCETGEFGEAGIHKMDGFMREWWYDDPKYLVKIPKSIEDIGILAQPLADIEKSIEEILEVQKRVPVWTCDDGTLNCRKVLVVGTGPIGVLFTLLFRTYGLEVWMANRREPTEVEQTVIEETKTNYYNSSNGYDKLKDSVGKFDVIIDATGADVNILGNVIPLLGRNGVLGLFGFSTSGSVPLDYKTLQEIVHTNKTIIGLVNGQKPHFQQAVVHLASWKTLYPKAAKMLITKTVSINDEKELLKVLREKEHGEIKIRILWE train_WT_idx000830 train +nadp+ OC1OC[C@@H](O)[C@H](O)[C@H]1O MKAIIVKPPNAGVQVKDVDEKKLDSYGKIKIRTIYNGICGTDREIVNGKLTLSTLPKGKDFLVLGHEAIGVVEESYHGFSQGDLVMPVNRRGCGICRNCLVGRPDFCETGEFGEAGIHKMDGFMREWWYDDPKYLVKIPKSIEDIGILAQPLADIEKSIEEILEVQKRVPVWTCDDGTLNCRKVLVVGTGPIGVLFTLLFRTYGLEVWMANRREPTEVEQTVIEETKTNYYNSSNGYDKLKDSVGKFDVIIDATGADVNILGNVIPLLGRNGVLGLFGFSTSGSVPLDYKTLQEIVHTNKTIIGLVNGQKPHFQQAVVHLASWKTLYPKAAKMLITKTVSINDEKELLKVLREKEHGEIKIRILWE train_WT_idx000831 train +nadp+ OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MYKDLEGKVVVITGSSTGLGKAMAIRFATEKAKVVVNYRSKEEEANSVLEEIKKVGGEAIAVKGDVTVESDVINLVQSSIKEFGKLDVMINNAGMENPVSSHEMSLSDWNKVIDTNLTGAFLGSREAIKYFVENDIKGTVINMSSVHEKIPWPLFVHYAASKGGMKLMTETLALEYAPKGIRVNNIGPGAINTPINAEKFADPEQRADVESMIPMGYIGEPEEIAAVAAWLASSEASYVTGITLFADGGMTQYPSFQAGRG train_WT_idx000832 train +l-arabinose OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MYTDLKDKVVVITGGSTGLGRAMAVRFGQEEAKVVINYYNNEEEALDAKKEVEEAGGQAIIVQGDVTKEEDVVNLVQTAIKEFGTLDVMINNAGVENPVPSHELSLDNWNKVIDTNLTGAFLGSREAIKYFVENDIKGNVINMSSVHEMIPWPLFVHYAASKGGMKQMTETLALEYAPKGIRVNNIGPGAMNTPINAEKFADPVQRADVESMIPMGYIGKPEEVAAVAAFLASSQASYVTGITLFADGGMTKYPSFQTGRG train_WT_idx000833 train +d-glucose OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MYTDLKDKVVVITGGSTGLGRAMAVRFGQEEAKVVINYYNNEEEALDAKKEVEEAGGQAIIVQGDVTKEEDVVNLVQTAIKEFGTLDVMINNAGVENPVPSHELSLDNWNKVIDTNLTGAFLGSREAIKYFVENDIKGNVINMSSVHEMIPWPLFVHYAASKGGMKLMTETLALEYAPKGIRVNNIGPGAMNTPINAEKFADPVQRADVESMIPMGYIGKPEEVAAVAAFLASSQASYVTGITLFADGGMTKYPSFQAGRG train_WT_idx000834 train +nadp+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MYTDLKDKVVVITGGSTGLGRAMAVRFGQEEAKVVINYYNNEEEALDAKKEVEEAGGQAIIVQGDVTKEEDVVNLVQTAIKEFGTLDVMINNAGVENPVPSHELSLDNWNKVIDTNLTGAFLGSREAIKYFVENDIKGNVINMSSVHEMIPWPLFVHYAASKGGMKQMTETLALEYAPKGIRVNNIGPGAMNTPINAEKFADPVQRADVESMIPMGYIGKPEEVAAVAAFLASSQASYVTGITLFADGGMTKYPSFQTGRG train_WT_idx000836 train +d-galactose N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MYTDLKDKVVVITGGSTGLGRAMAVRFGQEEAKVVINYYNNEEEALDAKKEVEEAGGQAIIVQGDVTKEEDVVNLVQTAIKEFGTLDVMINNAGVENPVPSHELSLDNWNKVIDTNLTGAFLGSREAIKYFVENDIKGNVINMSSVHEMIPWPLFVHYAASKGGMKLMTETLALEYAPKGIRVNNIGPGAMNTPINAEKFADPVQRADVESMIPMGYIGKPEEVAAVAAFLASSQASYVTGITLFADGGMTKYPSFQAGRG train_WT_idx000837 train +nadp+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKCSLGLEKCPDDTLRCFPKIEQPFGIVIFGASGDLTKRKLIPALNRLFEAGILPERFFVLGAARTKMDDKKFRSRFDANPDFLEHCSYISVDYQDPESFKQLKNTIETLIKRIDSSNLVFYLAVPPDLYIPILENLSKTGLNEKPARVVIEKPFGKDLESARRLEDTLQKYFQEDQIFRIDHYLGKETVQNILVFRFANFIFEEIWNNKFVDHVQITMAEDIGVEHRAGYFENVGLLRDIFQNHMLQILALIAMEPPSSFNGENFRNERVKLLRSIRPFPVEELESWIVRGQYGRGVVNGKEVPAYREEPGVAKDSNVETFVAMKLFIDNWRWSGVPFYLRSGKRLPKKITEVAVVFKKIPHSIFAGVPSDELEPNTIVFTLQPNEGISLEFQVKRPCPGMFPQLLSMDFRYEDYFGVKLPDAYERLLLDVILGDPTLFMRRDDLEVSWELLDPVLKAWENDPVRFSPYVYPAGTWGPREADLLIERDGRKWRKL train_WT_idx000841 train +d-glucose O=P(O)(O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MAEQVALSRTQVCGILREELFQGDAFHQSDTHIFIIMGASGDLAKKKIYPTIWWLFRDGLLPENTFIVGYARSRLTVADIRKQSEPFFKATPEEKLKLEDFFARNSYVAGQYDDAASYQRLNSHMNALHLGSQANRLFYLALPPTVYEAVTKNIHESCMSQIGWNRIIVEKPFGRDLQSSDRLSNHISSLFREDQIYRIDHYLGKEMVQNLMVLRFANRIFGPIWNRDNIACVILTFKEPFGTEGRGGYFDEFGIIRDVMQNHLLQMLCLVAMEKPASTNSDDVRDEKVKVLKCISEVQANNVVLGQYVGNPDGEGEATKGYLDDPTVPRGSTTATFAAVVLYVENERWDGVPFILRCGKALNERKAEVRLQFHDVAGDIFHQQCKRNELVIRVQPNEAVYTKMMTKKPGMFFNPEESELDLTYGNRYKNVKLPDAYERLILDVFCGSQMHFVRSDELREAWRIFTPLLHQIELEKPKPIPYIYGSRGPTEADELMKRVGFQYEGTYKWVNPHKL train_WT_idx000842 train +d-ribose N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSEGPVKFEKNTVISVFGASGDLAKKKTFPALFGLFREGYLDPSTKIFGYARSKLSMEEDLKSRVLPHLKKPHGEADDSKVEQFFKMVSYISGNYDTDEGFDELRTQIEKFEKSANVDVPHRLFYLALPPSVFLTVAKQIKSRVYAENGITRVIVEKPFGHDLASARELQKNLGPLFKEEELYRIDHYLGKELVKNLLVLRFGNQFLNASWNRDNIQSVQISFKERFGTEGRGGYFDSIGIIRDVMQNHLLQIMTLLTMERPVSFDPESIRDEKVKVLKAVAPIDTDDVLLGQYGKSEDGSKPAYVDDDTVDKDSKCVTFAAMTFNIENERWEGVPIMMRAGKALNESKVEIRLQYKAVASGVFKDIPNNELVIRVQPDAAVYLKFNAKTPGLSNATQVTDLNLTYASRYQDFWIPEAYEVLIRDALLGDHSNFVRDDELDISWGIFTPLLKHIERPDGPTPEIYPYGSRGPKGLKEYMQKHKYVMPEKHPYAWPVTKPEDTKDN train_WT_idx000844 train +l-arabinose N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAVTQTAQACDLVIFGAKGDLARRKLLPSLYQLEKAGQLNPDTRIIGVGRADWDKAAYTKVVREALETFMKETIDEGLWDTLSARLDFCNLDVNDTAAFSRLGAMLDQKNRITINYFAMPPSTFGAICKGLGEAKLNAKPARVVMEKPLGTSLATSQEINDQVGEYFEECQVYRIDHYLGKETVLNLLALRFANSLFVNNWDNRTIDHVEITVAEEVGIEGRWGYFDKAGQMRDMIQNHLLQILCMIAMSPPSDLSADSIRDEKVKVLKSLRRIDRSNVREKTVRGQYTAGFAQGKKVPGYLEEEGANKSSNTETFVAIRVDIDNWRWAGVPFYLRTGKRLPTKCSEVVVYFKTPELNLFKESWQDLPQNKLTIRLQPDEGVDIQVLNKVPGLDHKHNLQITKLDLSYSETFNQTHLADAYERLLLETMRGIQALFVRRDEVEEAWKWVDSITEAWAMDNDAPKPYQAGTWGPVASVAMITRDGRSWNEFE train_WT_idx000845 train +geraniol O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MAVTQTAQACDLVIFGAKGDLARRKLLPSLYQLEKAGQLNPDTRIIGVGRADWDKAAYTKVVREALETFMKETIDEGLWDTLSARLDFCNLDVNDTAAFSRLGAMLDQKNRITINYFAMPPSTFGAICKGLGEAKLNAKPARVVMEKPLGTSLATSQEINDQVGEYFEECQVYRIDHYLGKETVLNLLALRFANSLFVNNWDNRTIDHVEITVAEEVGIEGRWGYFDKAGQMRDMIQNHLLQILCMIAMSPPSDLSADSIRDEKVKVLKSLRRIDRSNVREKTVRGQYTAGFAQGKKVPGYLEEEGANKSSNTETFVAIRVDIDNWRWAGVPFYLRTGKRLPTKCSEVVVYFKTPELNLFKESWQDLPQNKLTIRLQPDEGVDIQVLNKVPGLDHKHNLQITKLDLSYSETFNQTHLADAYERLLLETMRGIQALFVRRDEVEEAWKWVDSITEAWAMDNDAPKPYQAGTWGPVASVAMITRDGRSWNEFE train_WT_idx000846 train +nerol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAVTQTAQACDLVIFGAKGDLARRKLLPSLYQLEKAGQLNPDTRIIGVGRADWDKAAYTKVVREALETFMKETIDEGLWDTLSARLDFCNLDVNDTAAFSRLGAMLDQKNRITINYFAMPPSTFGAICKGLGEAKLNAKPARVVMEKPLGTSLATSQEINDQVGEYFEECQVYRIDHYLGKETVLNLLALRFANSLFVNNWDNRTIDHVEITVAEEVGIEGRWGYFDKAGQMRDMIQNHLLQILCMIAMSPPSDLSADSIRDEKVKVLKSLRRIDRSNVREKTVRGQYTAGFAQGKKVPGYLEEEGANKSSNTETFVAIRVDIDNWRWAGVPFYLRTGKRLPTKCSEVVVYFKTPELNLFKESWQDLPQNKLTIRLQPDEGVDIQVLNKVPGLDHKHNLQITKLDLSYSETFNQTHLADAYERLLLETMRGIQALFVRRDEVEEAWKWVDSITEAWAMDNDAPKPYQAGTWGPVASVAMITRDGRSWNEFE train_WT_idx000847 train +cinnamyl alcohol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAVTQTAQACDLVIFGAKGDLARRKLLPSLYQLEKAGQLNPDTRIIGVGRADWDKAAYTKVVREALETFMKETIDEGLWDTLSARLDFCNLDVNDTAAFSRLGAMLDQKNRITINYFAMPPSTFGAICKGLGEAKLNAKPARVVMEKPLGTSLATSQEINDQVGEYFEECQVYRIDHYLGKETVLNLLALRFANSLFVNNWDNRTIDHVEITVAEEVGIEGRWGYFDKAGQMRDMIQNHLLQILCMIAMSPPSDLSADSIRDEKVKVLKSLRRIDRSNVREKTVRGQYTAGFAQGKKVPGYLEEEGANKSSNTETFVAIRVDIDNWRWAGVPFYLRTGKRLPTKCSEVVVYFKTPELNLFKESWQDLPQNKLTIRLQPDEGVDIQVLNKVPGLDHKHNLQITKLDLSYSETFNQTHLADAYERLLLETMRGIQALFVRRDEVEEAWKWVDSITEAWAMDNDAPKPYQAGTWGPVASVAMITRDGRSWNEFE train_WT_idx000848 train +nadph N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSIIVISGCATGIGAATRKVLEAAGHQIVGIDIRDAEVIADLSTAEGRKQAIADVLAKCSKGMDGLVLCAGLGPQTKVLGNVVSVNYFGATELMDAFLPALKKGHQPAAVVISSVASAHLAFDKNPLALALEAGEEAKARAIVEHAGEQGGNLAYAGSKNALTVAVRKRAAAWGEAGVRLNTIAPGATETPLLQAGLQDPRYGESIAKFVPPMGRRAEPSEMASVIAFLMSPAASYVHGAQIVIDGGIDAVMRPTQF train_WT_idx000850 train +nadph C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 MDPKYQRVELNDGHFMPVLGFGTYAPPEVPRNRAVEVTKLAIEAGFRHIDSAYLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCTFFQPQMVQPALESSLKKLQLDYVDLYLLHFPMALKPGETPLPKDENGKVIFDTVDLSATWEVMEKCKDAGLAKSIGVSNFNCRQLEMILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSKDIVLVAHSALGTQRHKLWVDPNSPVLLEDPVLCALAKKHKQTPALIALRYQLQRGVVVLAKSYNEQRIRENIQVFEFQLTSEDMKVLDGLNRNYRYVVMDFLMDHPDYPFSDEY train_WT_idx000851 train +nadph CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C MDPKYQRVELNDGHFMPVLGFGTYAPPEVPRNRAVEVTKLAIEAGFRHIDSAYLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCTFFQPQMVQPALESSLKKLQLDYVDLYLLHFPMALKPGETPLPKDENGKVIFDTVDLSATWEVMEKCKDAGLAKSIGVSNFNCRQLEMILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSKDIVLVAHSALGTQRHKLWVDPNSPVLLEDPVLCALAKKHKQTPALIALRYQLQRGVVVLAKSYNEQRIRENIQVFEFQLTSEDMKVLDGLNRNYRYVVMDFLMDHPDYPFSDEY train_WT_idx000852 train +nadph C[C@H](CCC(=O)[O-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C MDPKYQRVELNDGHFMPVLGFGTYAPPEVPRNRAVEVTKLAIEAGFRHIDSAYLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCTFFQPQMVQPALESSLKKLQLDYVDLYLLHFPMALKPGETPLPKDENGKVIFDTVDLSATWEVMEKCKDAGLAKSIGVSNFNCRQLEMILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSKDIVLVAHSALGTQRHKLWVDPNSPVLLEDPVLCALAKKHKQTPALIALRYQLQRGVVVLAKSYNEQRIRENIQVFEFQLTSEDMKVLDGLNRNYRYVVMDFLMDHPDYPFSDEY train_WT_idx000853 train +nadph O[C@H]1CCc2ccccc21 MDPKYQRVELNDGHFMPVLGFGTYAPPEVPRNRAVEVTKLAIEAGFRHIDSAYLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCTFFQPQMVQPALESSLKKLQLDYVDLYLLHFPMALKPGETPLPKDENGKVIFDTVDLSATWEVMEKCKDAGLAKSIGVSNFNCRQLEMILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSKDIVLVAHSALGTQRHKLWVDPNSPVLLEDPVLCALAKKHKQTPALIALRYQLQRGVVVLAKSYNEQRIRENIQVFEFQLTSEDMKVLDGLNRNYRYVVMDFLMDHPDYPFSDEY train_WT_idx000854 train +nadph OC1C=CC=CC1O MDPKYQRVELNDGHFMPVLGFGTYAPPEVPRNRAVEVTKLAIEAGFRHIDSAYLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCTFFQPQMVQPALESSLKKLQLDYVDLYLLHFPMALKPGETPLPKDENGKVIFDTVDLSATWEVMEKCKDAGLAKSIGVSNFNCRQLEMILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSKDIVLVAHSALGTQRHKLWVDPNSPVLLEDPVLCALAKKHKQTPALIALRYQLQRGVVVLAKSYNEQRIRENIQVFEFQLTSEDMKVLDGLNRNYRYVVMDFLMDHPDYPFSDEY train_WT_idx000855 train +nadph CC(=O)C(C)=O MDPKYQRVELNDGHFMPVLGFGTYAPPEVPRNRAVEVTKLAIEAGFRHIDSAYLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCTFFQPQMVQPALESSLKKLQLDYVDLYLLHFPMALKPGETPLPKDENGKVIFDTVDLSATWEVMEKCKDAGLAKSIGVSNFNCRQLEMILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSKDIVLVAHSALGTQRHKLWVDPNSPVLLEDPVLCALAKKHKQTPALIALRYQLQRGVVVLAKSYNEQRIRENIQVFEFQLTSEDMKVLDGLNRNYRYVVMDFLMDHPDYPFSDEY train_WT_idx000856 train +nadph CC12CCC(C(=O)C1=O)C2(C)C MDPKYQRVELNDGHFMPVLGFGTYAPPEVPRNRAVEVTKLAIEAGFRHIDSAYLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCTFFQPQMVQPALESSLKKLQLDYVDLYLLHFPMALKPGETPLPKDENGKVIFDTVDLSATWEVMEKCKDAGLAKSIGVSNFNCRQLEMILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSKDIVLVAHSALGTQRHKLWVDPNSPVLLEDPVLCALAKKHKQTPALIALRYQLQRGVVVLAKSYNEQRIRENIQVFEFQLTSEDMKVLDGLNRNYRYVVMDFLMDHPDYPFSDEY train_WT_idx000857 train +nadph O=Cc1cccc([N+](=O)[O-])c1 MDPKYQRVELNDGHFMPVLGFGTYAPPEVPRNRAVEVTKLAIEAGFRHIDSAYLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCTFFQPQMVQPALESSLKKLQLDYVDLYLLHFPMALKPGETPLPKDENGKVIFDTVDLSATWEVMEKCKDAGLAKSIGVSNFNCRQLEMILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSKDIVLVAHSALGTQRHKLWVDPNSPVLLEDPVLCALAKKHKQTPALIALRYQLQRGVVVLAKSYNEQRIRENIQVFEFQLTSEDMKVLDGLNRNYRYVVMDFLMDHPDYPFSDEY train_WT_idx000858 train +nadph C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 MAAACRSVKGLVAVITGGASGLGLATAERLVGQGASAVLLDLPNSGGEAQAKKLGNNCVFAPADVTSEKDVQTALALAKGKFGRVDVAVNCAGIAVASKTYNLKKGQTHTLEDFQRVLDVNLMGTFNVIRLVAGEMGQNEPDQGGQRGVIINTASVAAFEGQVGQAAYSASKGGIVGMTLPIARDLAPIGIRVMTIAPGLFGTPLLTSLPEKVCNFLASQVPFPSRLGDPAEYAHLVQAIIENPFLNGEVIRLDGAIRMQP train_WT_idx000861 train +nadph N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAAACRSVKGLVAVITGGASGLGLATAERLVGQGASAVLLDLPNSGGEAQAKKLGNNCVFAPADVTSEKDVQTALALAKGKFGRVDVAVNCAGIAVASKTYNLKKGQTHTLEDFQRVLDVNLMGTFNVIRLVAGEMGQNEPDQGGQRGVIINTASVAAFEGQVGQAAYSASKGGIVGMTLPIARDLAPIGIRVMTIAPGLFGTPLLTSLPEKVCNFLASQVPFPSRLGDPAEYAHLVQAIIENPFLNGEVIRLDGAIRMQP train_WT_idx000862 train +nadph N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSSKLHCVKLNDGHFIPALGFGTYKPKEVPKSKSLEAAHLAIDVGYRHIDTASAYQVEEEIGQAIQSKIKAGVVKREDMFITTKLWCSCFRTEMVRPALEKSLKNLQLDYVDLFLIHYPVPIKSSVDESPLDEKGKFLLDTVDFCDTWEMLEKCKDAGLVKSIGVSNFNHKQLERLLNKPGLKYKPVCNQVECHLYLNQSKLLDYCKSKDIVLVAYGALGTQRYKEWVDQNSPVLLDDPILCDVAKKNKRSPALIALRYLFQRGVVPLAQSFKENEMRENLQVFEFQLSPEDMKTLDGLNKNFRYLSAEFLADHPEYPFSEEY train_WT_idx000863 train +nadph CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@@H]1O MSSKLHCVKLNDGHFIPALGFGTYKPKEVPKSKSLEAAHLAIDVGYRHIDTASAYQVEEEIGQAIQSKIKAGVVKREDMFITTKLWCSCFRTEMVRPALEKSLKNLQLDYVDLFLIHYPVPIKSSVDESPLDEKGKFLLDTVDFCDTWEMLEKCKDAGLVKSIGVSNFNHKQLERLLNKPGLKYKPVCNQVECHLYLNQSKLLDYCKSKDIVLVAYGALGTQRYKEWVDQNSPVLLDDPILCDVAKKNKRSPALIALRYLFQRGVVPLAQSFKENEMRENLQVFEFQLSPEDMKTLDGLNKNFRYLSAEFLADHPEYPFSEEY train_WT_idx000864 train +nadph O=C1Nc2ccccc2C1=O MSSKLHCVKLNDGHFIPALGFGTYKPKEVPKSKSLEAAHLAIDVGYRHIDTASAYQVEEEIGQAIQSKIKAGVVKREDMFITTKLWCSCFRTEMVRPALEKSLKNLQLDYVDLFLIHYPVPIKSSVDESPLDEKGKFLLDTVDFCDTWEMLEKCKDAGLVKSIGVSNFNHKQLERLLNKPGLKYKPVCNQVECHLYLNQSKLLDYCKSKDIVLVAYGALGTQRYKEWVDQNSPVLLDDPILCDVAKKNKRSPALIALRYLFQRGVVPLAQSFKENEMRENLQVFEFQLSPEDMKTLDGLNKNFRYLSAEFLADHPEYPFSEEY train_WT_idx000866 train +nadph O=Cc1ccc(Cl)cc1 MSSKLHCVKLNDGHFIPALGFGTYKPKEVPKSKSLEAAHLAIDVGYRHIDTASAYQVEEEIGQAIQSKIKAGVVKREDMFITTKLWCSCFRTEMVRPALEKSLKNLQLDYVDLFLIHYPVPIKSSVDESPLDEKGKFLLDTVDFCDTWEMLEKCKDAGLVKSIGVSNFNHKQLERLLNKPGLKYKPVCNQVECHLYLNQSKLLDYCKSKDIVLVAYGALGTQRYKEWVDQNSPVLLDDPILCDVAKKNKRSPALIALRYLFQRGVVPLAQSFKENEMRENLQVFEFQLSPEDMKTLDGLNKNFRYLSAEFLADHPEYPFSEEY train_WT_idx000867 train +nadph C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O MSSKLHCVKLNDGHFIPALGFGTYKPKEVPKSKSLEAAHLAIDVGYRHIDTASAYQVEEEIGQAIQSKIKAGVVKREDMFITTKLWCSCFRTEMVRPALEKSLKNLQLDYVDLFLIHYPVPIKSSVDESPLDEKGKFLLDTVDFCDTWEMLEKCKDAGLVKSIGVSNFNHKQLERLLNKPGLKYKPVCNQVECHLYLNQSKLLDYCKSKDIVLVAYGALGTQRYKEWVDQNSPVLLDDPILCDVAKKNKRSPALIALRYLFQRGVVPLAQSFKENEMRENLQVFEFQLSPEDMKTLDGLNKNFRYLSAEFLADHPEYPFSEEY train_WT_idx000869 train +nadph C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O MSSKLHCVKLNDGHFIPALGFGTYKPKEVPKSKSLEAAHLAIDVGYRHIDTASAYQVEEEIGQAIQSKIKAGVVKREDMFITTKLWCSCFRTEMVRPALEKSLKNLQLDYVDLFLIHYPVPIKSSVDESPLDEKGKFLLDTVDFCDTWEMLEKCKDAGLVKSIGVSNFNHKQLERLLNKPGLKYKPVCNQVECHLYLNQSKLLDYCKSKDIVLVAYGALGTQRYKEWVDQNSPVLLDDPILCDVAKKNKRSPALIALRYLFQRGVVPLAQSFKENEMRENLQVFEFQLSPEDMKTLDGLNKNFRYLSAEFLADHPEYPFSEEY train_WT_idx000870 train +nadph C[C@H](O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C MSSKLHCVKLNDGHFIPALGFGTYKPKEVPKSKSLEAAHLAIDVGYRHIDTASAYQVEEEIGQAIQSKIKAGVVKREDMFITTKLWCSCFRTEMVRPALEKSLKNLQLDYVDLFLIHYPVPIKSSVDESPLDEKGKFLLDTVDFCDTWEMLEKCKDAGLVKSIGVSNFNHKQLERLLNKPGLKYKPVCNQVECHLYLNQSKLLDYCKSKDIVLVAYGALGTQRYKEWVDQNSPVLLDDPILCDVAKKNKRSPALIALRYLFQRGVVPLAQSFKENEMRENLQVFEFQLSPEDMKTLDGLNKNFRYLSAEFLADHPEYPFSEEY train_WT_idx000872 train +nadph C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C MSSKLHCVKLNDGHFIPALGFGTYKPKEVPKSKSLEAAHLAIDVGYRHIDTASAYQVEEEIGQAIQSKIKAGVVKREDMFITTKLWCSCFRTEMVRPALEKSLKNLQLDYVDLFLIHYPVPIKSSVDESPLDEKGKFLLDTVDFCDTWEMLEKCKDAGLVKSIGVSNFNHKQLERLLNKPGLKYKPVCNQVECHLYLNQSKLLDYCKSKDIVLVAYGALGTQRYKEWVDQNSPVLLDDPILCDVAKKNKRSPALIALRYLFQRGVVPLAQSFKENEMRENLQVFEFQLSPEDMKTLDGLNKNFRYLSAEFLADHPEYPFSEEY train_WT_idx000873 train +nadph C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 MSSKLHCVKLNDGHFIPALGFGTYKPKEVPKSKSLEAAHLAIDVGYRHIDTASAYQVEEEIGQAIQSKIKAGVVKREDMFITTKLWCSCFRTEMVRPALEKSLKNLQLDYVDLFLIHYPVPIKSSVDESPLDEKGKFLLDTVDFCDTWEMLEKCKDAGLVKSIGVSNFNHKQLERLLNKPGLKYKPVCNQVECHLYLNQSKLLDYCKSKDIVLVAYGALGTQRYKEWVDQNSPVLLDDPILCDVAKKNKRSPALIALRYLFQRGVVPLAQSFKENEMRENLQVFEFQLSPEDMKTLDGLNKNFRYLSAEFLADHPEYPFSEEY train_WT_idx000874 train +nadph C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C MSSKLHCVKLNDGHFIPALGFGTYKPKEVPKSKSLEAAHLAIDVGYRHIDTASAYQVEEEIGQAIQSKIKAGVVKREDMFITTKLWCSCFRTEMVRPALEKSLKNLQLDYVDLFLIHYPVPIKSSVDESPLDEKGKFLLDTVDFCDTWEMLEKCKDAGLVKSIGVSNFNHKQLERLLNKPGLKYKPVCNQVECHLYLNQSKLLDYCKSKDIVLVAYGALGTQRYKEWVDQNSPVLLDDPILCDVAKKNKRSPALIALRYLFQRGVVPLAQSFKENEMRENLQVFEFQLSPEDMKTLDGLNKNFRYLSAEFLADHPEYPFSEEY train_WT_idx000876 train +nadph C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAHVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY train_WT_idx000877 train +nadph O=CCO MDRIIQSPGKYIQGADVINRLGEYLKPLAERWLVVGDKFVLGFAQSTVEKSFKDAGLVVEIAPFGGECSQNEIDRLRGIAETAQCGAILGIGGGKTLDTAKALAHFMGVPVAIAPTIASTDAPCSALSVIYTDEGEFDRYLLLPNNPNMVIVDTKIVAGAPARLLAAGIGDALATWFEARACSRSGATTMAGGKCTQAALALAELCYNTLLEEGEKAMLAAEQHVVTPALERVIEANTYLSGVGFESGGLAAAHAVHNGLTAIPDAHHYYHGEKVAFGTLTQLVLENAPVEEIETVAALSHAVGLPITLAQLDIKEDVPAKMRIVAEAACAEGETIHNMPGGATPDQVYAALLVADQYGQRFLQEWE train_WT_idx000878 train +nadph CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@@H]1O MNSKQQTVRLSDGHFIPVLGFGTYAPREVPKSKALEATKIAIDAGFRHIDSAAVYQNEKEVGLAIRSKIADGTVKREDIFYTSKVWCTFNHPERVQVCLEQSLKQLQLEYVDLYLIHFPMALKPEEDLKAKDENEKLLFDVVDICDTWKAMEKCKDAGLAKSIGVSNFNRRQLEKILNKPGLKHRPVCNQVECHPYLNQRKLLDFCKSKDIVLVAYSALGSHRETRCVDKSLPVLLADPVLCAIAKKYNWTPALIALRYQLERGVVVLAKSFTEKRIKENMQVFEFQLTSEDMKVLDGLNKNIRYMSGSRFQGHPDFPFLDEY train_WT_idx000881 train +nadph CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2=O MNSKQQTVRLSDGHFIPVLGFGTYAPREVPKSKALEATKIAIDAGFRHIDSAAVYQNEKEVGLAIRSKIADGTVKREDIFYTSKVWCTFNHPERVQVCLEQSLKQLQLEYVDLYLIHFPMALKPEEDLKAKDENEKLLFDVVDICDTWKAMEKCKDAGLAKSIGVSNFNRRQLEKILNKPGLKHRPVCNQVECHPYLNQRKLLDFCKSKDIVLVAYSALGSHRETRCVDKSLPVLLADPVLCAIAKKYNWTPALIALRYQLERGVVVLAKSFTEKRIKENMQVFEFQLTSEDMKVLDGLNKNIRYMSGSRFQGHPDFPFLDEY train_WT_idx000883 train +nadph O=Cc1ccc(Cl)cc1 MNSKQQTVRLSDGHFIPVLGFGTYAPREVPKSKALEATKIAIDAGFRHIDSAAVYQNEKEVGLAIRSKIADGTVKREDIFYTSKVWCTFNHPERVQVCLEQSLKQLQLEYVDLYLIHFPMALKPEEDLKAKDENEKLLFDVVDICDTWKAMEKCKDAGLAKSIGVSNFNRRQLEKILNKPGLKHRPVCNQVECHPYLNQRKLLDFCKSKDIVLVAYSALGSHRETRCVDKSLPVLLADPVLCAIAKKYNWTPALIALRYQLERGVVVLAKSFTEKRIKENMQVFEFQLTSEDMKVLDGLNKNIRYMSGSRFQGHPDFPFLDEY train_WT_idx000884 train +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MNSKQQTVRLSDGHFIPVLGFGTYAPREVPKSKALEATKIAIDAGFRHIDSAAVYQNEKEVGLAIRSKIADGTVKREDIFYTSKVWCTFNHPERVQVCLEQSLKQLQLEYVDLYLIHFPMALKPEEDLKAKDENEKLLFDVVDICDTWKAMEKCKDAGLAKSIGVSNFNRRQLEKILNKPGLKHRPVCNQVECHPYLNQRKLLDFCKSKDIVLVAYSALGSHRETRCVDKSLPVLLADPVLCAIAKKYNWTPALIALRYQLERGVVVLAKSFTEKRIKENMQVFEFQLTSEDMKVLDGLNKNIRYMSGSRFQGHPDFPFLDEY train_WT_idx000885 train +nadph C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 MNSKQQTVRLSDGHFIPVLGFGTYAPREVPKSKALEATKIAIDAGFRHIDSAAVYQNEKEVGLAIRSKIADGTVKREDIFYTSKVWCTFNHPERVQVCLEQSLKQLQLEYVDLYLIHFPMALKPEEDLKAKDENEKLLFDVVDICDTWKAMEKCKDAGLAKSIGVSNFNRRQLEKILNKPGLKHRPVCNQVECHPYLNQRKLLDFCKSKDIVLVAYSALGSHRETRCVDKSLPVLLADPVLCAIAKKYNWTPALIALRYQLERGVVVLAKSFTEKRIKENMQVFEFQLTSEDMKVLDGLNKNIRYMSGSRFQGHPDFPFLDEY train_WT_idx000887 train +nadph C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 MNSKQQTVRLSDGHFIPVLGFGTYAPREVPKSKALEATKIAIDAGFRHIDSAAVYQNEKEVGLAIRSKIADGTVKREDIFYTSKVWCTFNHPERVQVCLEQSLKQLQLEYVDLYLIHFPMALKPEEDLKAKDENEKLLFDVVDICDTWKAMEKCKDAGLAKSIGVSNFNRRQLEKILNKPGLKHRPVCNQVECHPYLNQRKLLDFCKSKDIVLVAYSALGSHRETRCVDKSLPVLLADPVLCAIAKKYNWTPALIALRYQLERGVVVLAKSFTEKRIKENMQVFEFQLTSEDMKVLDGLNKNIRYMSGSRFQGHPDFPFLDEY train_WT_idx000890 train +nadph C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)C=O MNSKQQTVRLSDGHFIPVLGFGTYAPREVPKSKALEATKIAIDAGFRHIDSAAVYQNEKEVGLAIRSKIADGTVKREDIFYTSKVWCTFNHPERVQVCLEQSLKQLQLEYVDLYLIHFPMALKPEEDLKAKDENEKLLFDVVDICDTWKAMEKCKDAGLAKSIGVSNFNRRQLEKILNKPGLKHRPVCNQVECHPYLNQRKLLDFCKSKDIVLVAYSALGSHRETRCVDKSLPVLLADPVLCAIAKKYNWTPALIALRYQLERGVVVLAKSFTEKRIKENMQVFEFQLTSEDMKVLDGLNKNIRYMSGSRFQGHPDFPFLDEY train_WT_idx000892 train +nadph C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O MNSKQQTVRLSDGHFIPVLGFGTYAPREVPKSKALEATKIAIDAGFRHIDSAAVYQNEKEVGLAIRSKIADGTVKREDIFYTSKVWCTFNHPERVQVCLEQSLKQLQLEYVDLYLIHFPMALKPEEDLKAKDENEKLLFDVVDICDTWKAMEKCKDAGLAKSIGVSNFNRRQLEKILNKPGLKHRPVCNQVECHPYLNQRKLLDFCKSKDIVLVAYSALGSHRETRCVDKSLPVLLADPVLCAIAKKYNWTPALIALRYQLERGVVVLAKSFTEKRIKENMQVFEFQLTSEDMKVLDGLNKNIRYMSGSRFQGHPDFPFLDEY train_WT_idx000893 train +nadph C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O MDSKHQCVKLNDGHFMPVLGFGTYAPPEVPRSKALEVTKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSTFHRPELVRPALENSLKKAQLDYVDLYLIHSPMSLKPGEELSPTDENGKVIFDIVDLCTTWEAMEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNRSKLLDFCKSKDIVLVAYSALGSQRDKRWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTAEDMKAIDGLDRNLHYFNSDSFASHPNYPYSDEY train_WT_idx000894 train +nadph C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 MDSKHQCVKLNDGHFMPVLGFGTYAPPEVPRSKALEVTKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSTFHRPELVRPALENSLKKAQLDYVDLYLIHSPMSLKPGEELSPTDENGKVIFDIVDLCTTWEAMEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNRSKLLDFCKSKDIVLVAYSALGSQRDKRWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTAEDMKAIDGLDRNLHYFNSDSFASHPNYPYSDEY train_WT_idx000895 train +nadph Cc1ncc(CO)c(C=O)c1O MPIVSGFKVGPIGFGLMGLTWKPKQTPDEEAFEVMNYALSQGSNYWDAGEFYGVDPPTSNLDLLARYFEKYPENANKVFLSVKGGLDFKTLVPDGNPDFVSKSVENVIAHLRGTKKLDLFQCARVDPNVPIETTMKTLKGFVDSGKISCVGLSEVSAETIKRAHAVVPIAAVEVEYSLFSRDIETNGIMDICRKLSIPIIAYSPFCRGLLTGRIKTVEDLKEFAKSFPFLEYLDRFSPDVFAKNLPFLQAVEQLAKKFGMTMPEFSLLFIMASGNGLVIPIPGSTSVSRTKSNLNALNKSLSPEQFKEAKEVLSKYPIYGLRYNEQLAGTLSV train_WT_idx000896 train +nadph O=Cc1ccccc1C=O MPIVSGFKVGPIGFGLMGLTWKPKQTPDEEAFEVMNYALSQGSNYWDAGEFYGVDPPTSNLDLLARYFEKYPENANKVFLSVKGGLDFKTLVPDGNPDFVSKSVENVIAHLRGTKKLDLFQCARVDPNVPIETTMKTLKGFVDSGKISCVGLSEVSAETIKRAHAVVPIAAVEVEYSLFSRDIETNGIMDICRKLSIPIIAYSPFCRGLLTGRIKTVEDLKEFAKSFPFLEYLDRFSPDVFAKNLPFLQAVEQLAKKFGMTMPEFSLLFIMASGNGLVIPIPGSTSVSRTKSNLNALNKSLSPEQFKEAKEVLSKYPIYGLRYNEQLAGTLSV train_WT_idx000898 train +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MPIVSGFKVGPIGFGLMGLTWKPKQTPDEEAFEVMNYALSQGSNYWDAGEFYGVDPPTSNLDLLARYFEKYPENANKVFLSVKGGLDFKTLVPDGNPDFVSKSVENVIAHLRGTKKLDLFQCARVDPNVPIETTMKTLKGFVDSGKISCVGLSEVSAETIKRAHAVVPIAAVEVEYSLFSRDIETNGIMDICRKLSIPIIAYSPFCRGLLTGRIKTVEDLKEFAKSFPFLEYLDRFSPDVFAKNLPFLQAVEQLAKKFGMTMPEFSLLFIMASGNGLVIPIPGSTSVSRTKSNLNALNKSLSPEQFKEAKEVLSKYPIYGLRYNEQLAGTLSV train_WT_idx000900 train +nadph OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO MAPLKLNSRNLSQIAAAGGALVKIPTYQRGRAVKEGIVHIGVGGFHRAHLAVYIDQLMQKHGVNDYAICGVGLQPFDSAMRDALASQDHLYTLIERSAKGSFAHVIGSINSYLFAPDNREAVIAKMAHPDTKIVSLTITESGYYYNENTHELQSEHPDIQFDLDPANEKAPRTTFGFLYAGLTRRYQQGLKPFTVMSCDNMQKNGSITRHMLESFARLRNPEVAEWIAEEGAFPNAMVDRITPQTSETDKTALAEKFGIVDSWPVVTEPFTQWVIEDQFSDGRPPFEKVGVQVVKDVHAVEQFEKHKLRLLNGSHSALGYPGQLAGFQYVHEVMANPLFRKFVWQMMQEEVKPLLPEIPGVDIDEYCNTLIERFTNPTIMDQLPRICLNASGKIPQFIMPSIAEAIWETGPFRRLCFVAAAWFHYIKGVDDRGKPFEVVDPMREELQAKARAGGNDPSELLSIKSLFGDDLRNDERFLREITTAMNDIARDGIMKTLPKYIN train_WT_idx000901 train +nadph N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAPLKLNSRNLSQIAAAGGALVKIPTYQRGRAVKEGIVHIGVGGFHRAHLAVYIDQLMQKHGVNDYAICGVGLQPFDSAMRDALASQDHLYTLIERSAKGSFAHVIGSINSYLFAPDNREAVIAKMAHPDTKIVSLTITESGYYYNENTHELQSEHPDIQFDLDPANEKAPRTTFGFLYAGLTRRYQQGLKPFTVMSCDNMQKNGSITRHMLESFARLRNPEVAEWIAEEGAFPNAMVDRITPQTSETDKTALAEKFGIVDSWPVVTEPFTQWVIEDQFSDGRPPFEKVGVQVVKDVHAVEQFEKHKLRLLNGSHSALGYPGQLAGFQYVHEVMANPLFRKFVWQMMQEEVKPLLPEIPGVDIDEYCNTLIERFTNPTIMDQLPRICLNASGKIPQFIMPSIAEAIWETGPFRRLCFVAAAWFHYIKGVDDRGKPFEVVDPMREELQAKARAGGNDPSELLSIKSLFGDDLRNDERFLREITTAMNDIARDGIMKTLPKYIN train_WT_idx000902 train +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAPLKLNSRNLSQIAAAGGALVKIPTYQRGRAVKEGIVHIGVGGFHRAHLAVYIDQLMQKHGVNDYAICGVGLQPFDSAMRDALASQDHLYTLIERSAKGSFAHVIGSINSYLFAPDNREAVIAKMAHPDTKIVSLTITESGYYYNENTHELQSEHPDIQFDLDPANEKAPRTTFGFLYAGLTRRYQQGLKPFTVMSCDNMQKNGSITRHMLESFARLRNPEVAEWIAEEGAFPNAMVDRITPQTSETDKTALAEKFGIVDSWPVVTEPFTQWVIEDQFSDGRPPFEKVGVQVVKDVHAVEQFEKHKLRLLNGSHSALGYPGQLAGFQYVHEVMANPLFRKFVWQMMQEEVKPLLPEIPGVDIDEYCNTLIERFTNPTIMDQLPRICLNASGKIPQFIMPSIAEAIWETGPFRRLCFVAAAWFHYIKGVDDRGKPFEVVDPMREELQAKARAGGNDPSELLSIKSLFGDDLRNDERFLREITTAMNDIARDGIMKTLPKYIN train_WT_idx000903 train +nadph O=C(CO)CO MSSGRTVTLNTGYKIPQIGYGTWQAAPGEVGAGVFEALKVGYRHLDLAKVYGNQKEVGEGIKKALAEVPGLKREDIFITSKLWNNSHKPEDVEPALDDTLAELGLDYLDLYLIHWPVAFAPGADLFPKSEDGSEVQLNQNVSIVQTWKAMTELPKSKVRSVGVSNFTIEHLDAVIEATGVVPAVNQIERHPRLPNQPLIDYCAKKGIIITAYSAFGNNTKGLPLLVSSDEVKAVADNLSKKQGKTVTPAQVILAWSQIGGHTVIPKSVTKARIAENFQEVELDDEAIAALNKLGEKPQRFNIPYTYKPRWNINLFNTEEEKAAAHTAVIKL train_WT_idx000905 train +nadph O=C[C@@H](O)CO MSSGRTVTLNTGYKIPQIGYGTWQAAPGEVGAGVFEALKVGYRHLDLAKVYGNQKEVGEGIKKALAEVPGLKREDIFITSKLWNNSHKPEDVEPALDDTLAELGLDYLDLYLIHWPVAFAPGADLFPKSEDGSEVQLNQNVSIVQTWKAMTELPKSKVRSVGVSNFTIEHLDAVIEATGVVPAVNQIERHPRLPNQPLIDYCAKKGIIITAYSAFGNNTKGLPLLVSSDEVKAVADNLSKKQGKTVTPAQVILAWSQIGGHTVIPKSVTKARIAENFQEVELDDEAIAALNKLGEKPQRFNIPYTYKPRWNINLFNTEEEKAAAHTAVIKL train_WT_idx000906 train +nadph O=CC=O MSSGRTVTLNTGYKIPQIGYGTWQAAPGEVGAGVFEALKVGYRHLDLAKVYGNQKEVGEGIKKALAEVPGLKREDIFITSKLWNNSHKPEDVEPALDDTLAELGLDYLDLYLIHWPVAFAPGADLFPKSEDGSEVQLNQNVSIVQTWKAMTELPKSKVRSVGVSNFTIEHLDAVIEATGVVPAVNQIERHPRLPNQPLIDYCAKKGIIITAYSAFGNNTKGLPLLVSSDEVKAVADNLSKKQGKTVTPAQVILAWSQIGGHTVIPKSVTKARIAENFQEVELDDEAIAALNKLGEKPQRFNIPYTYKPRWNINLFNTEEEKAAAHTAVIKL train_WT_idx000908 train +nadph OC1OC[C@@H](O)[C@@H](O)[C@H]1O MSSGRTVTLNTGYKIPQIGYGTWQAAPGEVGAGVFEALKVGYRHLDLAKVYGNQKEVGEGIKKALAEVPGLKREDIFITSKLWNNSHKPEDVEPALDDTLAELGLDYLDLYLIHWPVAFAPGADLFPKSEDGSEVQLNQNVSIVQTWKAMTELPKSKVRSVGVSNFTIEHLDAVIEATGVVPAVNQIERHPRLPNQPLIDYCAKKGIIITAYSAFGNNTKGLPLLVSSDEVKAVADNLSKKQGKTVTPAQVILAWSQIGGHTVIPKSVTKARIAENFQEVELDDEAIAALNKLGEKPQRFNIPYTYKPRWNINLFNTEEEKAAAHTAVIKL train_WT_idx000909 train +nadph O=CC(=O)O MDIIFYHPTFDTQWWIEALRKAIPQARVRAWKSGDNDSADYALVWHPPVEMLAGRDLKAVFALGAGVDSILSKLQAHPEMLNPSVPLFRLEDTGMGEQMQEYAVSQVLHWFRRFDDYRIQQNSSHWQPLPEYHREDFTIGILGAGVLGSKVAQSLQTWRFPLRCWSRTRKSWPGVQSFAGREELSAFLSQCRVLINLLPNTPETVGIINQQLLEKLPDGAYLLNLARGVHVVEDDLLAALDSGKVKGAMLDVFNREPLPPESPLWQHPRVTITPHVAAITRPAEAVEYISRTIAQLEKGERVCGQVDRARGY train_WT_idx000910 train +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAGKKVCIVGSGDWGSAIAKIVGGNAAQLAQFDPRVTMWVFEEDIGGKKLTEIINTHQENVKYLPGHKLPPNVVAVPDVVKAAADADILIFVVPHQFIGKICDEIKGHLKANAIGISLIKGVNEGPKGLKLISEVIGEHLGIPMSVLMGANIASEVADEKFCETTIGCKDQAQGQLLKQLMQTPNFRIVVTQEVNTVEICGALKDLVAVGAGFCDGIGFGDNTKAAVIRLGLMEMIAFAKLFCSGPVSPATFLESCGVADLITTCYGGRNRKVAEAFARTGKSIEQLEKEMLNGQKLQGPETARELHSILQHKGLVDWFPLFMAVYKVCYQGQPVGEFIRCLQNHPEHM train_WT_idx000911 train +nadph N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAGKKVCIVGSGDWGSAIAKIVGGNAAQLAQFDPRVTMWVFEEDIGGKKLTEIINTHQENVKYLPGHKLPPNVVAVPDVVKAAADADILIFVVPHQFIGKICDEIKGHLKANAIGISLIKGVNEGPKGLKLISEVIGEHLGIPMSVLMGANIASEVADEKFCETTIGCKDQAQGQLLKQLMQTPNFRIVVTQEVNTVEICGALKDLVAVGAGFCDGIGFGDNTKAAVIRLGLMEMIAFAKLFCSGPVSPATFLESCGVADLITTCYGGRNRKVAEAFARTGKSIEQLEKEMLNGQKLQGPETARELHSILQHKGLVDWFPLFMAVYKVCYQGQPVGEFIRCLQNHPEHM train_WT_idx000912 train +nadph O=P(O)(O)OC[C@H](O)CO MAGKKVCIVGSGDWGSAIAKIVGGNAAQLAQFDPRVTMWVFEEDIGGKKLTEIINTHQENVKYLPGHKLPPNVVAVPDVVKAAADADILIFVVPHQFIGKICDEIKGHLKANAIGISLIKGVNEGPKGLKLISEVIGEHLGIPMSVLMGANIASEVADEKFCETTIGCKDQAQGQLLKQLMQTPNFRIVVTQEVNTVEICGALKDLVAVGAGFCDGIGFGDNTKAAVIRLGLMEMIAFAKLFCSGPVSPATFLESCGVADLITTCYGGRNRKVAEAFARTGKSIEQLEKEMLNGQKLQGPETARELHSILQHKGLVDWFPLFMAVYKVCYQGQPVGEFIRCLQNHPEHM train_WT_idx000913 train +nadph O=C([O-])C[C@H](O)C(=O)[O-] MGLSTVYSPAGPRLVPAPLGRCRSAQPRRPRRAPLATVRCSVDATKQAQDGVATAVATEAPASRKECFGVFCTTYDLKAEDKTKSWRKLVNVAVSGAAGMISNHLLFKLASGEVFGQDQPIALKLLGSERSFQALEGVAMELEDSLYPLLREVSIGIDPYVVFQDVDWALLIGAKPRGPGMERAALLDINGQIFADQGKALNAVASRNDEVLVVGNPCNTNALICLKNAPNIPAKNFHALTRLDENRAKCQLALKAGVFYDKVSNVTIWGNHSTTQVPDFLNAKIDGRPVKEVIKDTKWLEEEFTLTVQKRGGVLIQKWGRSSAASTAVSIVDAIRSLVTPTPEGDWFSTGVYTTGNPYGIAEDIVFSMPCRSKGDGDYELASDVLMDDFLWERIKKSEAELLAEKKCVAHLTGEGNAFCDLPEDTMLPGEV train_WT_idx000916 train +nadph O=C([O-])C[C@H](O)C(=O)[O-] MAVAELSPCYQTQIVKPPHLSWLSNNHKLNLLGLPKASRITEICCSLAPNQVQTPVAVPTGAQSIKPECYGVFCWTYDLKKEEETRSWKKMITIAISGAAGTISNHLLFKLASGVVFGPDQPIALKLLGSEKSFHALEGVAMELEDSLYPLLREVSIGIDPYEVFEDAEWALLIGAKPRGPGMERADLLDINGKIYAEQGKALNAVASPNVKVIVVGNPCNTNALICLKNPPNIPAKNFHSLTRLDENRAKCQLALKAGVFYDKVSNVTIWGNHSTTQVPDFVNAQIGGVPVKEVIKAQKWLEEEFTEKVRKRGGVLIQKWGRSSAASTAVSIVDAINPLITPTPPGDWFPSGVYTNGNPYGIAEDLIYSMPCRSKGDGDYELVKDVIFDDYLRKRIKTSEEELLAEKRCTAHLTGEGIAVCDLPAGDTMLPGEM train_WT_idx000917 train +nadph [K+] MKVAVLPGDGIGPEVTEAALKVLRALDEAEGLGLAYEVFPFGGAAIDAFGEPFPEPTRKGVEEAEAVLLGSVGGPKWDGLPRKIRPETGLLSLRKSQDLFANLRPAKVFPGLERLSPLKEEIARGVDVLIVRELTGGIYFGEPRGMSEAEAWNTERYSKPEVERVARVAFEAARKRRKHVVSVDKANVLEVGEFWRKTVEEVGRGYPDVALEHQYVDAMAMHLVRSPARFDVVVTGNIFGDILSDLASVLPGSLGLLPSASLGRGTPVFEPVHGSAPDIAGKGIANPTAAILSAAMMLEHAFGLVELARKVEDAVAKALLETPPPDLGGSAGTEAFTATVLRHLA train_WT_idx000918 train +nadph [Mn+2] MKVAVLPGDGIGPEVTEAALKVLRALDEAEGLGLAYEVFPFGGAAIDAFGEPFPEPTRKGVEEAEAVLLGSVGGPKWDGLPRKIRPETGLLSLRKSQDLFANLRPAKVFPGLERLSPLKEEIARGVDVLIVRELTGGIYFGEPRGMSEAEAWNTERYSKPEVERVARVAFEAARKRRKHVVSVDKANVLEVGEFWRKTVEEVGRGYPDVALEHQYVDAMAMHLVRSPARFDVVVTGNIFGDILSDLASVLPGSLGLLPSASLGRGTPVFEPVHGSAPDIAGKGIANPTAAILSAAMMLEHAFGLVELARKVEDAVAKALLETPPPDLGGSAGTEAFTATVLRHLA train_WT_idx000919 train +nadph CCC(C(=O)O)C(O)C(=O)O MSKNYHIAVLPGDGIGPEVMTQALKVLDAVRNRFAMRITTSHYDVGGAAIDNHGQPLPPATVEGCEQADAVLFGSVGGPKWEHLPPDQQPERGALLPLRKHFKLFSNLRPAKLYQGLEAFCPLRADIAANGFDILCVRELTGGIYFGQPKGREGSGQYEKAFDTEVYHRFEIERIARIAFESARKRRHKVTSIDKANVLQSSILWREIVNEIATEYPDVELAHMYIDNATMQLIKDPSQFDVLLCSNLFGDILSDECAMITGSMGMLPSASLNEQGFGLYEPAGGSAPDIAGKNIANPIAQILSLALLLRYSLDADDAACAIERAINRALEEGIRTGDLARGAAAVSTDEMGDIIARYVAEGV train_WT_idx000920 train +nadph O=C([O-])C(=O)CO MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKEAIAEKRASWRKATENGFKVGTYEELIPQADLVINLTPDKQHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG train_WT_idx000921 train +nadph [Mg+2] MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKEAIAEKRASWRKATENGFKVGTYEELIPQADLVINLTPDKQHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG train_WT_idx000922 train +nadph CC(C)(CO)C(=O)C(=O)[O-] MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKEAIAEKRASWRKATENGFKVGTYEELIPQADLVINLTPDKQHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG train_WT_idx000923 train +nadph CCC(=O)C(=O)O MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKEAIAEKRASWRKATENGFKVGTYEELIPQADLVINLTPDKQHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG train_WT_idx000924 train +nadph CC(=O)C(=O)[O-] MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKEAIAEKRASWRKATENGFKVGTYEELIPQADLVINLTPDKQHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG train_WT_idx000925 train +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKEAIAEKRASWRKATENGFKVGTYEELIPQADLVINLTPDKQHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG train_WT_idx000926 train +nadph CC(C)(O)C(O)C(=O)[O-] MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKEAIAEKRASWRKATENGFKVGTYEELIPQADLVINLTPDKQHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG train_WT_idx000927 train +nadph CC(=O)[C@](C)(O)C(=O)O MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKEAIAEKRASWRKATENGFKVGTYEELIPQADLVINLTPDKQHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG train_WT_idx000929 train +nadph N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKEAIAEKRASWRKATENGFKVGTYEELIPQADLVINLTPDKQHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG train_WT_idx000930 train +nadph CC(C)(O)C(=O)C(=O)[O-] MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKEAIAEKRASWRKATENGFKVGTYEELIPQADLVINLTPDKQHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG train_WT_idx000931 train +nadph O=C(O)CC(C(=O)O)C(O)C(=O)O MAYRICLIEGDGIGHEVIPAARRVLEATGLPLEFVEAEAGWETFERRGTSVPEETVEKILSCHATLFGAATSPTRKVPGFFGAIRYLRRRLDLYANVRPAKSRPVPGSRPGVDLVIVRENTEGLYVEQERRYLDVAIADAVISKKASERIGRAALRIAEGRPRKTLHIAHKANVLPLTQGLFLDTVKEVAKDFPLVNVQDIIVDNCAMQLVMRPERFDVIVTTNLLGDILSDLAAGLVGGLGLAPSGNIGDTTAVFEPVHGSAPDIAGKGIANPTAAILSAAMMLDYLGEKEAAKRVEKAVDLVLERGPRTPDLGGDATTEAFTEAVVEALKSL train_WT_idx000934 train +nadph OCC1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O MSTPENLSFVLQKPFDVKFEDRPIPKLSDPYSVKIQVKKTGICGSDVHYFTHGAIGDFVVKAPMVLGHESSGVVLEVGSEVKSLKVGDRVAMEPGVPSRHSDEYKSGRYNLCPHMAFAATPPYDGTLCKYYILPEDFCVKLPEHVSLEEGALVEPLSVAVHSSKLGNIKPGSHVAIYGAGPVGLLVAAVASAFGAESVTIIDLVESRLNLAKELGATATVQVDFKDTPKESAAKVVAANNGIAPDVVIDASGAEASINSAINAIRPGGTYVQVGMGKPDVSFPIATLIGKELTVKGSFRYGYGDYPLAVSLLASGKVNVKKLITHEVKFEDAAEAFQLVRDGKAIKCIINGPE train_WT_idx000935 train +nadph O=C(O)C(=O)COP(=O)(O)O MAKVSLEKDKIKFLLVEGVHQKALESLRAAGYTNIEFHKGALDDEQLKESIRDAHFIGLRSRTHLTEDVINAAEKLVAIGCFCIGTNQVDLDAAAKRGIPVFNAPFSNTRSVAELVIGELLLLLRGVPEANAKAHRGVWNKLAAGSFEARGKKLGIIGYGHIGTQLGILAESLGMYVYFYDIENKLPLGNATQVQHLSDLLNMSDVVSLHVPENPSTKNMMGAKEISLMKPGSLLINASRGTVVDIPALCDALASKHLAGAAIDVFPTEPATNSDPFTSPLCEFDNVLLTPHIGGSTQEAQENIGLEVAGKLIKYSDNGSTLSAVNFPEVSLPLHGGRRLMHIHENRPGVLTALNKIFAEQGVNIAAQYLQTSAQMGYVVIDIEADEDVAEKALQAMKAIPGTIRARLLY train_WT_idx000938 train +nadph O=C(O)[C@H](O)COP(=O)(O)O MSATAAASSSIAVATNSLRNVTLSSRSPLPSAISVAFPSRGRNTLQRRLVLVSCSTGDGSKPTILVAEKLGDAGIKLLEDVANVDCSYNMTPEELNIKISLCDALIVRSGTKVGREVFESSHGRLKVVGRAGVGIDNVDLSAATEFGCLVVNAPTANTIAAAEHGIALMAAMARNVAQADASVKAGEWKRNKYVGVSLVGKTLAVLGFGKVGTEVARRAKGLGMRVIAHDPYAPADRAHAIGVDLVSFDEALATADFISLHMPLTPTTSKILNDETFAKMKKGVRIVNVARGGVIDEDALVRALDAGIVAQAALDVFTKEPPAKDSKLVQHERVTVTPHLGASTMEAQEGVAIEIAEAVVGALNGELAATAVNAPMVSAEVLTELKPYVVLAEKLGRLAVQLVAGGSGVKNAKITYASARATDDLDTRLLRAMITKGIIEPISDVYVNLVNADFTAKQRGLRLSEERVLLDGSPESPLETITVQLSNVESKFASSLSESGEVKVEGKVKDGVPHLTKVGSFEVDVTLEGSIILCRQVDQPGMIGTVGSILGESNVNVNFMSVGRIAPRKQAIMAIGVDDIPSKETLKKIGEIPAVEEFVFLKL train_WT_idx000939 train +nadph N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSATAAASSSIAVATNSLRNVTLSSRSPLPSAISVAFPSRGRNTLQRRLVLVSCSTGDGSKPTILVAEKLGDAGIKLLEDVANVDCSYNMTPEELNIKISLCDALIVRSGTKVGREVFESSHGRLKVVGRAGVGIDNVDLSAATEFGCLVVNAPTANTIAAAEHGIALMAAMARNVAQADASVKAGEWKRNKYVGVSLVGKTLAVLGFGKVGTEVARRAKGLGMRVIAHDPYAPADRAHAIGVDLVSFDEALATADFISLHMPLTPTTSKILNDETFAKMKKGVRIVNVARGGVIDEDALVRALDAGIVAQAALDVFTKEPPAKDSKLVQHERVTVTPHLGASTMEAQEGVAIEIAEAVVGALNGELAATAVNAPMVSAEVLTELKPYVVLAEKLGRLAVQLVAGGSGVKNAKITYASARATDDLDTRLLRAMITKGIIEPISDVYVNLVNADFTAKQRGLRLSEERVLLDGSPESPLETITVQLSNVESKFASSLSESGEVKVEGKVKDGVPHLTKVGSFEVDVTLEGSIILCRQVDQPGMIGTVGSILGESNVNVNFMSVGRIAPRKQAIMAIGVDDIPSKETLKKIGEIPAVEEFVFLKL train_WT_idx000940 train +nadph O=C(O)[C@H](O)COP(=O)(O)O MAFSSSCSSVKAVNSRWTSPSPSPSSRFAVLPAFLHRRYATSVKLTAISAALKTVEQTTLTEDNRFSTVGSDSDEYNPTLPKPRILVTEKLGEAGVNLLREFGDVDCSYDLSPEDLKKKVAESDALIVRSGTKVTREVFEAAKGRLKVVGRAGVGIDNVDLQAATEHGCLVVNAPTANTVAAAEHGIALLASMARNVAQADASIKAGKWERSKYVGVSLVGKTLAVMGFGKVGTEVARRAKGLGMTVISHDPYAPADRARALGVDLVSFDQAISTADFVSLHMPLTPATKKVFNDETFSKMKKGVRLINVARGGVIDEDALVRALDAGIVAQAALDVFCEEPPSKDSRLIQHENVTVTPHLGASTKEAQEGVAIEIAEAVAGALKGELSATAVNAPMVAPEVLSELTPYIVLAEKLGRLAVQLASGGKGVQSIRVVYRSARDRDDLDTRLLRAMITKGIIEPISDSYVNLVNADFIAKQKGLRISEERMVVDSSPEYPVDSIQVQILNVESNFAGAVSDAGDISIEGKVKYGVPHLTCVGSFGVDVSLEGNLILCRQVDQPGMIGQVGNILGEQNVNVNFMSVGRTVLRKQAIMAIGVDEEPDNKTLERIGGVSAIEEFVFLKL train_WT_idx000941 train +nadph N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAFSSSCSSVKAVNSRWTSPSPSPSSRFAVLPAFLHRRYATSVKLTAISAALKTVEQTTLTEDNRFSTVGSDSDEYNPTLPKPRILVTEKLGEAGVNLLREFGDVDCSYDLSPEDLKKKVAESDALIVRSGTKVTREVFEAAKGRLKVVGRAGVGIDNVDLQAATEHGCLVVNAPTANTVAAAEHGIALLASMARNVAQADASIKAGKWERSKYVGVSLVGKTLAVMGFGKVGTEVARRAKGLGMTVISHDPYAPADRARALGVDLVSFDQAISTADFVSLHMPLTPATKKVFNDETFSKMKKGVRLINVARGGVIDEDALVRALDAGIVAQAALDVFCEEPPSKDSRLIQHENVTVTPHLGASTKEAQEGVAIEIAEAVAGALKGELSATAVNAPMVAPEVLSELTPYIVLAEKLGRLAVQLASGGKGVQSIRVVYRSARDRDDLDTRLLRAMITKGIIEPISDSYVNLVNADFIAKQKGLRISEERMVVDSSPEYPVDSIQVQILNVESNFAGAVSDAGDISIEGKVKYGVPHLTCVGSFGVDVSLEGNLILCRQVDQPGMIGQVGNILGEQNVNVNFMSVGRTVLRKQAIMAIGVDEEPDNKTLERIGGVSAIEEFVFLKL train_WT_idx000942 train +nadph O=C(O)[C@H](O)COP(=O)(O)O MATSLNLSSIFSSSSRLVTTPSSVFPIRQRRRIILVTSSSSGGGGKPTILVTEKLGQAGIDLLKKYANVDCSYDLSLEELCTKISLCDALIVRSGTKVGRDVFESSRGRLKVVGRAGVGIDNVDLAAATEYGCLVVNAPTANTVAAAEHGIALLTAMARNIAQADASIKAGKWTRNKYVGVSLVGKTLAVLGFGKVGSEVARRARGLGMHVITHDPYAPADRARAIGVELVSFEVAISTADFISLHLPLTAATSKMMNDVTFAMMKKGVRIVNVARGGVIDEEALLRALDSGIVAQAALDVFTVEPPVKDNKLVLHESVTATPHLGASTMEAQEGVSIEVAEAVIGALRGELAATAVNAPMVPLEVLRELKPYVVLAEKLGRLAVQLVTGGSGVNAVKVTYASSRAPDDLDTRLLRAMVIKGIIEPISSVFINLVNSDYIAKQRGVKISEERMVLDGSPENPIEYITVRIANVESRFASALSESGEIKVEGRVKQGVPSLTKVGLFGVDVSLEGSVILCRQVDQPGMIGKVASILGDENVNVSFMSVGRIAPGKQAVMAIGVDEQPSKETLKKIGDIPAIEEFVFLKL train_WT_idx000943 train +nadph N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MATSLNLSSIFSSSSRLVTTPSSVFPIRQRRRIILVTSSSSGGGGKPTILVTEKLGQAGIDLLKKYANVDCSYDLSLEELCTKISLCDALIVRSGTKVGRDVFESSRGRLKVVGRAGVGIDNVDLAAATEYGCLVVNAPTANTVAAAEHGIALLTAMARNIAQADASIKAGKWTRNKYVGVSLVGKTLAVLGFGKVGSEVARRARGLGMHVITHDPYAPADRARAIGVELVSFEVAISTADFISLHLPLTAATSKMMNDVTFAMMKKGVRIVNVARGGVIDEEALLRALDSGIVAQAALDVFTVEPPVKDNKLVLHESVTATPHLGASTMEAQEGVSIEVAEAVIGALRGELAATAVNAPMVPLEVLRELKPYVVLAEKLGRLAVQLVTGGSGVNAVKVTYASSRAPDDLDTRLLRAMVIKGIIEPISSVFINLVNSDYIAKQRGVKISEERMVLDGSPENPIEYITVRIANVESRFASALSESGEIKVEGRVKQGVPSLTKVGLFGVDVSLEGSVILCRQVDQPGMIGKVASILGDENVNVSFMSVGRIAPGKQAVMAIGVDEQPSKETLKKIGDIPAIEEFVFLKL train_WT_idx000944 train +nadph O=C1Nc2ccccc2C1=O MLSAASRVVSRAAVHCALRSPPPEARALAMSRPPPPRVASVLGTMEMGRRMDAPASAAAVRAFLERGHTELDTAFMYSDGQSETILGGLGLGLGGGDCRVKIATKANPWDGKSLKPDSVRSQLETSLKRLQCPQVDLFYLHAPDHGTPVEETLHACQRLHQEGKFVELGLSNYASWEVAEICTLCKSNGWILPTVYQGMYNATTRQVETELFPCLRHFGLRFYAYNPLAGGLLTGKYKYEDKDGKQPVGRFFGNSWAETYRNRFWKEHHFEAIALVEKALQAAYGASAPSVTSAALRWMYHHSQLQGAHGDAVILGMSSLEQLEQNLAATEEGPLEPAVVDAFNQAWHLVAHECPNYFR train_WT_idx000946 train +nadph O=C1C(=O)c2ccccc2-c2ccccc21 MLRAASRAVGRAAVRSAQRSGTSVGRPLAMSRPPPPRAASGAPLRPATVLGTMEMGRRMDASASAASVRAFLERGHSELDTAFMYCDGQSENILGGLGLGLGSGDCTVKIATKANPWEGKSLKPDSIRSQLETSLKRLQCPRVDLFYLHAPDHSTPVEETLRACHQLHQEGKFVELGLSNYASWEVAEICTLCKSNGWILPTVYQGMYNATTRQVEAELLPCLRHFGLRFYAYNPLAGGLLTGKYKYEDKDGKQPVGRFFGNNWAETYRNRFWKEHHFEAIALVEKALQTTYGTNAPRMTSAALRWMYHHSQLQGTRGDAVILGMSSLEQLEQNLAATEEGPLEPAVVEAFDQAWNMVAHECPNYFR train_WT_idx000947 train +nadph O=Cc1ccccc1C(=O)O MLRAASRAVGRAAVRSAQRSGTSVGRPLAMSRPPPPRAASGAPLRPATVLGTMEMGRRMDASASAASVRAFLERGHSELDTAFMYCDGQSENILGGLGLGLGSGDCTVKIATKANPWEGKSLKPDSIRSQLETSLKRLQCPRVDLFYLHAPDHSTPVEETLRACHQLHQEGKFVELGLSNYASWEVAEICTLCKSNGWILPTVYQGMYNATTRQVEAELLPCLRHFGLRFYAYNPLAGGLLTGKYKYEDKDGKQPVGRFFGNNWAETYRNRFWKEHHFEAIALVEKALQTTYGTNAPRMTSAALRWMYHHSQLQGTRGDAVILGMSSLEQLEQNLAATEEGPLEPAVVEAFDQAWNMVAHECPNYFR train_WT_idx000948 train +nadph O=C1Nc2ccccc2C1=O MLRAASRAVGRAAVRSAQRSGTSVGRPLAMSRPPPPRAASGAPLRPATVLGTMEMGRRMDASASAASVRAFLERGHSELDTAFMYCDGQSENILGGLGLGLGSGDCTVKIATKANPWEGKSLKPDSIRSQLETSLKRLQCPRVDLFYLHAPDHSTPVEETLRACHQLHQEGKFVELGLSNYASWEVAEICTLCKSNGWILPTVYQGMYNATTRQVEAELLPCLRHFGLRFYAYNPLAGGLLTGKYKYEDKDGKQPVGRFFGNNWAETYRNRFWKEHHFEAIALVEKALQTTYGTNAPRMTSAALRWMYHHSQLQGTRGDAVILGMSSLEQLEQNLAATEEGPLEPAVVEAFDQAWNMVAHECPNYFR train_WT_idx000949 train +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MLRAASRAVGRAAVRSAQRSGTSVGRPLAMSRPPPPRAASGAPLRPATVLGTMEMGRRMDASASAASVRAFLERGHSELDTAFMYCDGQSENILGGLGLGLGSGDCTVKIATKANPWEGKSLKPDSIRSQLETSLKRLQCPRVDLFYLHAPDHSTPVEETLRACHQLHQEGKFVELGLSNYASWEVAEICTLCKSNGWILPTVYQGMYNATTRQVEAELLPCLRHFGLRFYAYNPLAGGLLTGKYKYEDKDGKQPVGRFFGNNWAETYRNRFWKEHHFEAIALVEKALQTTYGTNAPRMTSAALRWMYHHSQLQGTRGDAVILGMSSLEQLEQNLAATEEGPLEPAVVEAFDQAWNMVAHECPNYFR train_WT_idx000950 train +nadph CC(=O)C(C)=O MLRAASRAVGRAAVRSAQRSGTSVGRPLAMSRPPPPRAASGAPLRPATVLGTMEMGRRMDASASAASVRAFLERGHSELDTAFMYCDGQSENILGGLGLGLGSGDCTVKIATKANPWEGKSLKPDSIRSQLETSLKRLQCPRVDLFYLHAPDHSTPVEETLRACHQLHQEGKFVELGLSNYASWEVAEICTLCKSNGWILPTVYQGMYNATTRQVEAELLPCLRHFGLRFYAYNPLAGGLLTGKYKYEDKDGKQPVGRFFGNNWAETYRNRFWKEHHFEAIALVEKALQTTYGTNAPRMTSAALRWMYHHSQLQGTRGDAVILGMSSLEQLEQNLAATEEGPLEPAVVEAFDQAWNMVAHECPNYFR train_WT_idx000951 train +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MLRAASRAVGRAAVRSAQRSGTSVGRPLAMSRPPPPRAASGAPLRPATVLGTMEMGRRMDASASAASVRAFLERGHSELDTAFMYCDGQSENILGGLGLGLGSGDCTVKIATKANPWEGKSLKPDSIRSQLETSLKRLQCPRVDLFYLHAPDHSTPVEETLRACHQLHQEGKFVELGLSNYASWEVAEICTLCKSNGWILPTVYQGMYNATTRQVEAELLPCLRHFGLRFYAYNPLAGGLLTGKYKYEDKDGKQPVGRFFGNNWAETYRNRFWKEHHFEAIALVEKALQTTYGTNAPRMTSAALRWMYHHSQLQGTRGDAVILGMSSLEQLEQNLAATEEGPLEPAVVEAFDQAWNMVAHECPNYFR train_WT_idx000952 train +nadph O=CCCC(=O)O MPLVSLSFASSSSKAMALCSICPRIPLRFRPKPISPFLSKPQICLAYRVYSSLQSTTPSTRDELGTVSIGFLGMGIMGSPMAQNLIKAGCDVTVWNRTKSKCDPLVGLGAKYKSSPEEVTATCDLTFAMLADPESAIDVACGKNGAIFGISSGKGYVDVSTVDVASSILISKQIKDTGALFLEAPVSGSKKPAEDGQLIFLTAGDKPLYEKAAPFLDIMGKSKFYLGEVGNGAAMKLVVNMIMGSMMASFAEGILLSQKVGLDPNVLVEVVSQGAINAPMYSLKGPSMIKSVYPTAFPLKHQQKDMRLALGLAESVSQSTPIAAAANELYKVAKSYGLSDEDFSAVIEALKAAKSREA train_WT_idx000953 train +nadph C[C@H](O)C(=O)[O-] MLKYKPLLKISKNCEAAILRASKTRLNTIRAYGSTVPKSKSFEQDSRKRTQSWTALRVGAILAATSSVAYLNWHNGQIDNEPKLDMNKQKISPAEVAKHNKPDDCWVVINGYVYDLTRFLPNHPGGQDVIKFNAGKDVTAIFEPLHAPNVIDKYIAPEKKLGPLQGSMPPELVCPPYAPGETKEDIARKEQLKSLLPPLDNIINLYDFEYLASQTLTKQAWAYYSSGANDEVTHRENHNAYHRIFFKPKILVDVRKVDISTDMLGSHVDVPFYVSATALCKLGNPLEGEKDVARGCGQGVTKVPQMISTLASCSPEEIIEAAPSDKQIQWYQLYVNSDRKITDDLVKNVEKLGVKALFVTVDAPSLGQREKDMKLKFSNTKAGPKAMKKTNVEESQGASRALSKFIDPSLTWKDIEELKKKTKLPIVIKGVQRTEDVIKAAEIGVSGVVLSNHGGRQLDFSRAPIEVLAETMPILEQRNLKDKLEVFVDGGVRRGTDVLKALCLGAKGVGLGRPFLYANSCYGRNGVEKAIEILRDEIEMSMRLLGVTSIAELKPDLLDLSTLKARTVGVPNDVLYNEVYEGPTLTEFEDA train_WT_idx000954 train +nadph [C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+3] MLKYKPLLKISKNCEAAILRASKTRLNTIRAYGSTVPKSKSFEQDSRKRTQSWTALRVGAILAATSSVAYLNWHNGQIDNEPKLDMNKQKISPAEVAKHNKPDDCWVVINGYVYDLTRFLPNHPGGQDVIKFNAGKDVTAIFEPLHAPNVIDKYIAPEKKLGPLQGSMPPELVCPPYAPGETKEDIARKEQLKSLLPPLDNIINLYDFEYLASQTLTKQAWAYYSSGANDEVTHRENHNAYHRIFFKPKILVDVRKVDISTDMLGSHVDVPFYVSATALCKLGNPLEGEKDVARGCGQGVTKVPQMISTLASCSPEEIIEAAPSDKQIQWYQLYVNSDRKITDDLVKNVEKLGVKALFVTVDAPSLGQREKDMKLKFSNTKAGPKAMKKTNVEESQGASRALSKFIDPSLTWKDIEELKKKTKLPIVIKGVQRTEDVIKAAEIGVSGVVLSNHGGRQLDFSRAPIEVLAETMPILEQRNLKDKLEVFVDGGVRRGTDVLKALCLGAKGVGLGRPFLYANSCYGRNGVEKAIEILRDEIEMSMRLLGVTSIAELKPDLLDLSTLKARTVGVPNDVLYNEVYEGPTLTEFEDA train_WT_idx000955 train +nadph N.N.O=S(=O)(O)O MKHVLTLLALASVFAVSNQALAYDGQNCKEPGNCWENKPGYPEKIAGSKYDPKHDPVELNKQEESIKAMDARNAKRIANAKSSGNFVFDVK train_WT_idx000956 train +nadph N.N.O=S(=O)(O)O MADADLDKQVNTAGAWPIATGGYYSQHNSPLAQINKSNVKNVKAAWSFSTGVLNGHEGAPLVIGDMMYVHSAFPNNTYALNLNDPGKIVWQHKPKQDASTKAVMCCDVVDRGLAYGAGQIVKKQANGHLLALDAKTGKINWEVEVCDPKVGSTLTQAPFVAKDTVLMGCSGAELGVRGAVNAFDLKTGELKWRAFATGSDDSVRLAKDFNSANPHYGQFGLGTKTWEGDAWKIGGGTNWGWYAYDPKLNLFYYGSGNPAPWNETMRPGDNKWTMTIWGRDLDTGMAKWGYQKTPHDEWDFAGVNQMVLTDQPVNGKMTPLLSHIDRNGILYTLNRENGNLIVAEKVDPAVNVFKKVDLKTGTPVRDPEFATRMDHKGTNICPSAMGFHNQGVDSYDPESRTLYAGLNHICMDWEPFMLPYRAGQFFVGATLAMYPGPNGPTKKEMGQIRAFDLTTGKAKWTKWEKFAAWGGTLYTKGGLVWYATLDGYLKALDNKDGKELWNFKMPSGGIGSPMTYSFKGKQYIGSMYGVGGWPGVGLVFDLTDPSAGLGAVGAFRELQNHTQMGGGLMVFSL train_WT_idx000957 train +nadph CCOS(=O)(=O)[O-].CC[n+]1c2ccccc2nc2ccccc21 MADADLDKQVNTAGAWPIATGGYYSQHNSPLAQINKSNVKNVKAAWSFSTGVLNGHEGAPLVIGDMMYVHSAFPNNTYALNLNDPGKIVWQHKPKQDASTKAVMCCDVVDRGLAYGAGQIVKKQANGHLLALDAKTGKINWEVEVCDPKVGSTLTQAPFVAKDTVLMGCSGAELGVRGAVNAFDLKTGELKWRAFATGSDDSVRLAKDFNSANPHYGQFGLGTKTWEGDAWKIGGGTNWGWYAYDPKLNLFYYGSGNPAPWNETMRPGDNKWTMTIWGRDLDTGMAKWGYQKTPHDEWDFAGVNQMVLTDQPVNGKMTPLLSHIDRNGILYTLNRENGNLIVAEKVDPAVNVFKKVDLKTGTPVRDPEFATRMDHKGTNICPSAMGFHNQGVDSYDPESRTLYAGLNHICMDWEPFMLPYRAGQFFVGATLAMYPGPNGPTKKEMGQIRAFDLTTGKAKWTKWEKFAAWGGTLYTKGGLVWYATLDGYLKALDNKDGKELWNFKMPSGGIGSPMTYSFKGKQYIGSMYGVGGWPGVGLVFDLTDPSAGLGAVGAFRELQNHTQMGGGLMVFSL train_WT_idx000959 train +nadph CO MKHVLTLLALASVFAVSNQALAYDGQNCKEPGNCWENKPGYPEKIAGSKYDPKHDPVELNKQEESIKAMDARNAKRIANAKSSGNFVFDVK train_WT_idx000960 train +4-oxonon-2-enal O=O MFLDTTPFRADEPYDVFIAGSGPIGATFAKLCVDANLRVCMVEIGAADSFTSKPMKGDPNAPRSVQFGPGQVPIPGYHKKNEIEYQKDIDRFVNVIKGALSTCSIPTSNNHIATLDPSVVSNSLDKPFISLGKNPAQNPFVNLGAEAVTRGVGGMSTHWTCATPEFFAPADFNAPHRERPKLSTDAAEDARIWKDLYAQAKEIIGTSTTEFDHSIRHNLVLRKYNDIFQKENVIREFSPLPLACHRLTDPDYVEWHATDRILEELFTDPVKRGRFTLLTNHRCTKLVFKHYRPGEENEVDYALVEDLLPHMQNPGNPASVKKIYARSYVVACGAVATAQVLANSHIPPDDVVIPFPGGEKGSGGGERDATIPTPLMPMLGKYITEQPMTFCQVVLDSSLMEVVRNPPWPGLDWWKEKVARHVEAFPNDPIPIPFRDPEPQVTIKFTEEHPWHVQIHRDAFSYGAVAENMDTRVIVDYRFFGYTEPQEANELVFQQHYRDAYDMPQPTFKFTMSQDDRARARRMMDDMCNIALKIGGYLPGSEPQFMTPGLALHLAGTTRCGLDTQKTVGNTHCKVHNFNNLYVGGNGVIETGFAANPTLTSICYAIRASNDIIAKFGRHRG train_WT_idx000963 train +4-oxonon-2-enal OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O MFLDTTPFRADEPYDVFIAGSGPIGATFAKLCVDANLRVCMVEIGAADSFTSKPMKGDPNAPRSVQFGPGQVPIPGYHKKNEIEYQKDIDRFVNVIKGALSTCSIPTSNNHIATLDPSVVSNSLDKPFISLGKNPAQNPFVNLGAEAVTRGVGGMSTHWTCATPEFFAPADFNAPHRERPKLSTDAAEDARIWKDLYAQAKEIIGTSTTEFDHSIRHNLVLRKYNDIFQKENVIREFSPLPLACHRLTDPDYVEWHATDRILEELFTDPVKRGRFTLLTNHRCTKLVFKHYRPGEENEVDYALVEDLLPHMQNPGNPASVKKIYARSYVVACGAVATAQVLANSHIPPDDVVIPFPGGEKGSGGGERDATIPTPLMPMLGKYITEQPMTFCQVVLDSSLMEVVRNPPWPGLDWWKEKVARHVEAFPNDPIPIPFRDPEPQVTIKFTEEHPWHVQIHRDAFSYGAVAENMDTRVIVDYRFFGYTEPQEANELVFQQHYRDAYDMPQPTFKFTMSQDDRARARRMMDDMCNIALKIGGYLPGSEPQFMTPGLALHLAGTTRCGLDTQKTVGNTHCKVHNFNNLYVGGNGVIETGFAANPTLTSICYAIRASNDIIAKFGRHRG train_WT_idx000964 train +nad+ OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ train_WT_idx000965 train +menadione OCC1(O)OC[C@H](O)[C@@H](O)[C@@H]1O MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ train_WT_idx000966 train +menadione OC1OC[C@@H](O)[C@H](O)[C@H]1O MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ train_WT_idx000967 train +menadione O=C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ train_WT_idx000968 train +menadione OC[C@H]1OC(O)[C@H](O)[C@H](O)[C@@H]1O MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ train_WT_idx000969 train +menadione O=CC(O)C(O)C(O)C(O)C(O)CO MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ train_WT_idx000970 train +menadione O=O MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ train_WT_idx000971 train +menadione CC1=CC(=O)C=CC1=O MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ train_WT_idx000973 train +menadione O=C1C=CC(=Nc2cc(Cl)c(O)c(Cl)c2)C=C1 MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ train_WT_idx000974 train +menadione O=C(O)CO MLPRLICINDYEQHAKSVLPKSIYDYYRSGANDEETLADNIAAFSRWKLYPRMLRNVAETDLSTSVLGQRVSMPICVGATAMQRMAHVDGELATVRACQSLGTGMMLSSWATSSIEEVAEAGPEALRWLQLYIYKDREVTKKLVRQAEKMGYKAIFVTVDTPYLGNRLDDVRNRFKLPPQLRMKNFETSTLSFSPEENFGDDSGLAAYVAKAIDPSISWEDIKWLRRLTSLPIVAKGILRGDDAREAVKHGLNGILVSNHGARQLDGVPATIDVLPEIVEAVEGKVEVFLDGGVRKGTDVLKALALGAKAVFVGRPIVWGLAFQGEKGVQDVLEILKEEFRLAMALSGCQNVKVIDKTLVRKNPLAVSKI train_WT_idx000975 train +menadione O=CC(=O)O MLPRLICINDYEQHAKSVLPKSIYDYYRSGANDEETLADNIAAFSRWKLYPRMLRNVAETDLSTSVLGQRVSMPICVGATAMQRMAHVDGELATVRACQSLGTGMMLSSWATSSIEEVAEAGPEALRWLQLYIYKDREVTKKLVRQAEKMGYKAIFVTVDTPYLGNRLDDVRNRFKLPPQLRMKNFETSTLSFSPEENFGDDSGLAAYVAKAIDPSISWEDIKWLRRLTSLPIVAKGILRGDDAREAVKHGLNGILVSNHGARQLDGVPATIDVLPEIVEAVEGKVEVFLDGGVRKGTDVLKALALGAKAVFVGRPIVWGLAFQGEKGVQDVLEILKEEFRLAMALSGCQNVKVIDKTLVRKNPLAVSKI train_WT_idx000976 train +menadione O=O MLPRLICINDYEQHAKSVLPKSIYDYYRSGANDEETLADNIAAFSRWKLYPRMLRNVAETDLSTSVLGQRVSMPICVGATAMQRMAHVDGELATVRACQSLGTGMMLSSWATSSIEEVAEAGPEALRWLQLYIYKDREVTKKLVRQAEKMGYKAIFVTVDTPYLGNRLDDVRNRFKLPPQLRMKNFETSTLSFSPEENFGDDSGLAAYVAKAIDPSISWEDIKWLRRLTSLPIVAKGILRGDDAREAVKHGLNGILVSNHGARQLDGVPATIDVLPEIVEAVEGKVEVFLDGGVRKGTDVLKALALGAKAVFVGRPIVWGLAFQGEKGVQDVLEILKEEFRLAMALSGCQNVKVIDKTLVRKNPLAVSKI train_WT_idx000977 train +menadione O=C(O)CC[C@H](O)C(=O)O MYDFVIIGGGIIGMSTAMQLIDVYPDARIALLEKESAPACHQTGHNSGVIHAGVYYTPGSLKAQFCLAGNRATKAFCDQNGIRYDNCGKMLVATSDLEMERMRALWERTAANGIEREWLNADELREREPNITGLGGIFVPSSGIVSYRDVTAAMAKIFQSRGGEIIYNAEVSGLNEHKNGVVIRTRQGGEYEASTLISCSGLMADRLVKMLGLEPGFIICPFRGEYFRLAPEHNQIVNHLIYPIPDPAMPFLGVHLTRMIDGSVTVGPNAVLAFKREGYRKRDFSFSDTLEILGSSGIRRVLQNHLRSGLGEMKNSLCKSGYLRLVQKYCPRLSLSDLQPWPAGVRAQAVSPDGKLIDDFLFVTTPRTIHTCNAPSPAATSAIPIGAHIVSKVQTLLASQSNPGRTLRAARSVDALHAAFNQ train_WT_idx000978 train +menadione CCCCCCC(O)C(=O)[O-] MLPRLICINDYEQHAKSVLPKSIYDYYRSGANDEETLADNIAAFSRWKLYPRMLRNVAETDLSTSVLGQRVSMPICVGATAMQRMAHVDGELATVRACQSLGTGMMLSSWATSSIEEVAEAGPEALRWLQLYIYKDREVTKKLVRQAEKMGYKAIFVTVDTPYLGNRLDDVRNRFKLPPQLRMKNFETSTLSFSPEENFGDDSGLAAYVAKAIDPSISWEDIKWLRRLTSLPIVAKGILRGDDAREAVKHGLNGILVSNHGARQLDGVPATIDVLPEIVEAVEGKVEVFLDGGVRKGTDVLKALALGAKAVFVGRPIVWGLAFQGEKGVQDVLEILKEEFRLAMALSGCQNVKVIDKTLVRKNPLAVSKI train_WT_idx000979 train +menadione O=O METRDVLIVGGGVIGCATAYELSQYKLKVTLVEKHHYLAQETSHANSGVIHTGIDPNPHKLTAKYNILGKKLWLNTYFKRLGFPRQKIRTLIVAFNEMEREQLEVLKQRGIANQINLEDIQMLSKEETLKLEPYVNPEIVAGLKIEGSWAIDPVLASKCLALAAQQNKVQICTNTEVTNISKQVDGTYLVWTNNETTPSFKVKKIIDAAGHYADYLAHLAKADDFEQTTRRGQYVVVTNQGELHLNSMVFMVPTIHGKGVIVSPMLDGNFLVGPTALDGVDKEATRYITKDAPCMLTKIGKHMVPSLNINNALISFAGSRPIDKATNDFIIRVAHNDPDFVILGGMKSPGLTAAPAIVREAVRLLNWKLTKKPNWNGKYNLPWI train_WT_idx000980 train +menadione COc1cc(C)ccc1O MSKTQEFRPLTLPPKLSLSDFNEFIQDIIRIVGSENVEVISSKDQIVDGSYMKPTHTHDPHHVMDQDYFLASAIVAPRNVADVQSIVGLANKFSFPLWPISIGRNSGYGGAAPRVSGSVVLDMGKNMNRVLEVNVEGAYCVVEPGVTYHDLHNYLEANNLRDKLWLDVPDLGGGSVLGNAVERGVGYTPYGDHWMMHSGMEVVLANGELLRTGMGALPDPKRPETMGLKPEDQPWSKIAHLFPYGFGPYIDGLFSQSNMGIVTKIGIWLMPNPRGYQSYLITLPKDGDLKQAVDIIRPLRLGMALQNVPTIRHILLDAAVLGDKRSYSSRTEPLSDEELDKIAKQLNLGRWNFYGALYGPEPIRRVLWETIKDAFSAIPGVKFYFPEDTPENSVLRVRDKTMQGIPTYDELKWIDWLPNGAHLFFSPIAKVSGEDAMMQYAVTKKRCQEAGLDFIGTFTVGMREMHHIVCIVFNKKDLIQKRKVQWLMRTLIDDCAANGWGEYRTHLAFMDQIMETYNWNNSSFLRFNEVLKNAVDPNGIIAPGKSGVWPSQYSHVTWKL train_WT_idx000982 train +menadione C=CCc1ccc(O)c(OC)c1 MSKTQEFRPLTLPPKLSLSDFNEFIQDIIRIVGSENVEVISSKDQIVDGSYMKPTHTHDPHHVMDQDYFLASAIVAPRNVADVQSIVGLANKFSFPLWPISIGRNSGYGGAAPRVSGSVVLDMGKNMNRVLEVNVEGAYCVVEPGVTYHDLHNYLEANNLRDKLWLDVPDLGGGSVLGNAVERGVGYTPYGDHWMMHSGMEVVLANGELLRTGMGALPDPKRPETMGLKPEDQPWSKIAHLFPYGFGPYIDGLFSQSNMGIVTKIGIWLMPNPRGYQSYLITLPKDGDLKQAVDIIRPLRLGMALQNVPTIRHILLDAAVLGDKRSYSSRTEPLSDEELDKIAKQLNLGRWNFYGALYGPEPIRRVLWETIKDAFSAIPGVKFYFPEDTPENSVLRVRDKTMQGIPTYDELKWIDWLPNGAHLFFSPIAKVSGEDAMMQYAVTKKRCQEAGLDFIGTFTVGMREMHHIVCIVFNKKDLIQKRKVQWLMRTLIDDCAANGWGEYRTHLAFMDQIMETYNWNNSSFLRFNEVLKNAVDPNGIIAPGKSGVWPSQYSHVTWKL train_WT_idx000983 train +menadione COCc1ccc(O)cc1 MSKTQEFRPLTLPPKLSLSDFNEFIQDIIRIVGSENVEVISSKDQIVDGSYMKPTHTHDPHHVMDQDYFLASAIVAPRNVADVQSIVGLANKFSFPLWPISIGRNSGYGGAAPRVSGSVVLDMGKNMNRVLEVNVEGAYCVVEPGVTYHDLHNYLEANNLRDKLWLDVPDLGGGSVLGNAVERGVGYTPYGDHWMMHSGMEVVLANGELLRTGMGALPDPKRPETMGLKPEDQPWSKIAHLFPYGFGPYIDGLFSQSNMGIVTKIGIWLMPNPRGYQSYLITLPKDGDLKQAVDIIRPLRLGMALQNVPTIRHILLDAAVLGDKRSYSSRTEPLSDEELDKIAKQLNLGRWNFYGALYGPEPIRRVLWETIKDAFSAIPGVKFYFPEDTPENSVLRVRDKTMQGIPTYDELKWIDWLPNGAHLFFSPIAKVSGEDAMMQYAVTKKRCQEAGLDFIGTFTVGMREMHHIVCIVFNKKDLIQKRKVQWLMRTLIDDCAANGWGEYRTHLAFMDQIMETYNWNNSSFLRFNEVLKNAVDPNGIIAPGKSGVWPSQYSHVTWKL train_WT_idx000984 train +menadione OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O YLPAQQIDVQSSLLSDPSKVAGKTYDYIIAGGGLTGLTVAAKLTENPKIKVLVIEKGFYESNDGAIIEDPNAYGQIFGTTVDQNYLTVPLINNRTNNIKAGKGLGGSTLINGDSWTRPDKVQIDSWEKVFGMEGWNWDNMFEYMKKAEAARTPTAAQLAAGHSFNATCHGTNGTVQSGARDNGQPWSPIMKALMNTVSALGVPVQQDFLCGHPRGVSMIMNNLDENQVRVDAARAWLLPNYQRSNLEILTGQMVGKVLFKQTASGPQAVGVNFGTNKAVNFDVFAKHEVLLAAGSAISPLILEYSGIGLKSVLDQANVTQLLDLPVGINMQDQTTTTVSSRASSAGAGQGQAVFFANFTETFGDYAPQARDLLNTKLDQWAEETVARGGFHNVTALKVQYENYRNWLLDEDVAFAELFMDTEGKINFDLWDLIPFTRGSVHILSSDPYLWQFANDPKFFLNEFDLLGQAAASKLARDLTSQGAMKEYFAGETLPGYNLVQNATLSQWSDYVLQNFRPNWHAVSSCSMMSRELGGVVDATAKVYGTQGLRVIDGSIPPTQVSSHVMTIFYGMALKVADAILDDYAKSA train_WT_idx000985 train +menadione OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O MQTLLVSSLVVSLAAALPHYIRSNGIEASLLTDPKDVSGRTVDYIIAGGGLTGLTTAARLTENPNISVLVIESGSYESDRGPIIEDLNAYGDIFGSSVDHAYETVELATNNQTALIRSGNGLGGSTLVNGGTWTRPHKAQVDSWETVFGNEGWNWDNVAAYSLQAERARAPNAKQIAAGHYFNASCHGVNGTVHAGPRDTGDDYSPIVKALMSAVEDRGVPTKKDFGCGDPHGVSMFPNTLHEDQVRSDAAREWLLPNYQRPNLQVLTGQYVGKVLLSQNGTTPRAVGVEFGTHKGNTHNVYAKHEVLLAAGSAVSPTILEYSGIGMKSILEPLGIDTVVDLPVGLNLQDQTTATVRSRITSAGAGQGQAAWFATFNETFGDYSEKAHELLNTKLEQWAEEAVARGGFHNTTALLIQYENYRDWIVNHNVAYSELFLDTAGVASFDVWDLLPFTRGYVHILDKDPYLHHFAYDPQYFLNELDLLGQAAATQLARNISNSGAMQTYFAGETIPGDNLAYDADLSAWTEYIPYHFRPNYHGVGTCSMMPKEMGGVVDNAARVYGVQGLRVIDGSIPPTQMSSHVMTVFYAMALKISDAILEDYASMQ train_WT_idx000986 train +menadione OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O YLPAQQIDVQSSLLSDPSKVAGKTYDYIIAGGGLTGLTVAAKLTENPKIKVLVIEKGFYESNDGAIIEDPNAYGQIFGTTVDQNYLTVPLINNRTNNIKAGKGLGGSTLINGDSWTRPDKVQIDSWEKVFGMEGWNWDNMFEYMKKAEAARTPTAAQLAAGHSFNATCHGTNGTVQSGARDNGQPWSPIMKALMNTVSALGVPVQQDFLCGHPRGVSMIMNNLDENQVRVDAARAWLLPNYQRSNLEILTGQMVGKVLFKQTASGPQAVGVNFGTNKAVNFDVFAKHEVLLAAGSAISPLILEYSGIGLKSVLDQANVTQLLDLPVGINMQDQTTTTVSSRASSAGAGQGQAVFFANFTETFGDYAPQARDLLNTKLDQWAEETVARGGFHNVTALKVQYENYRNWLLDEDVAFAELFMDTEGKINFDLWDLIPFTRGSVHILSSDPYLWQFANDPKFFLNEFDLLGQAAASKLARDLTSQGAMKEYFAGETLPGYNLVQNATLSQWSDYVLQNFRPNWHAVSSCSMMSRELGGVVDATAKVYGTQGLRVIDGSIPPTQVSSHVMTIFYGMALKVADAILDDYAKSA train_WT_idx000988 train +menadione OCc1cccc(F)c1 MSFGALRQLLLIACLALPSLAATNLPTADFDYVVVGAGNAGNVVAARLTEDPDVSVLVLEAGVSDENVLGAEAPLLAPGLVPNSIFDWNYTTTAQAGYNGRSIAYPRGRMLGGSSSVHYMVMMRGSTEDFDRYAAVTGDEGWNWDNIQQFVRKNEMVVPPADNHNTSGEFIPAVHGTNGSVSISLPGFPTPLDDRVLATTQEQSEEFFFNPDMGTGHPLGISWSIASVGNGQRSSSSTAYLRPAQSRPNLSVLINAQVTKLVNSGTTNGLPAFRCVEYAEQEGAPTTTVCAKKEVVLSAGSVGTPILLQLSGIGDENDLSSVGIDTIVNNPSVGRNLSDHLLLPAAFFVNSNQTFDNIFRDSSEFNVDLDQWTNTRTGPLTALIANHLAWLRLPSNSSIFQTFPDPAAGPNSAHWETIFSNQWFHPAIPRPDTGSFMSVTNALISPVARGDIKLATSNPFDKPLINPQYLSTEFDIFTMIQAVKSNLRFLSGQAWADFVIRPFDPRLRDPTDDAAIESYIRDNANTIFHPVGTASMSPRGASWGVVDPDLKVKGVDGLRIVDGSILPFAPNAHTQGPIYLVGKQGADLIKADQ train_WT_idx000990 train +menadione OCc1ccc(Cl)cc1 MSFGALRQLLLIACLALPSLAATNLPTADFDYVVVGAGNAGNVVAARLTEDPDVSVLVLEAGVSDENVLGAEAPLLAPGLVPNSIFDWNYTTTAQAGYNGRSIAYPRGRMLGGSSSVHYMVMMRGSTEDFDRYAAVTGDEGWNWDNIQQFVRKNEMVVPPADNHNTSGEFIPAVHGTNGSVSISLPGFPTPLDDRVLATTQEQSEEFFFNPDMGTGHPLGISWSIASVGNGQRSSSSTAYLRPAQSRPNLSVLINAQVTKLVNSGTTNGLPAFRCVEYAEQEGAPTTTVCAKKEVVLSAGSVGTPILLQLSGIGDENDLSSVGIDTIVNNPSVGRNLSDHLLLPAAFFVNSNQTFDNIFRDSSEFNVDLDQWTNTRTGPLTALIANHLAWLRLPSNSSIFQTFPDPAAGPNSAHWETIFSNQWFHPAIPRPDTGSFMSVTNALISPVARGDIKLATSNPFDKPLINPQYLSTEFDIFTMIQAVKSNLRFLSGQAWADFVIRPFDPRLRDPTDDAAIESYIRDNANTIFHPVGTASMSPRGASWGVVDPDLKVKGVDGLRIVDGSILPFAPNAHTQGPIYLVGKQGADLIKADQ train_WT_idx000991 train +menadione OCc1cccc(Cl)c1 MSFGALRQLLLIACLALPSLAATNLPTADFDYVVVGAGNAGNVVAARLTEDPDVSVLVLEAGVSDENVLGAEAPLLAPGLVPNSIFDWNYTTTAQAGYNGRSIAYPRGRMLGGSSSVHYMVMMRGSTEDFDRYAAVTGDEGWNWDNIQQFVRKNEMVVPPADNHNTSGEFIPAVHGTNGSVSISLPGFPTPLDDRVLATTQEQSEEFFFNPDMGTGHPLGISWSIASVGNGQRSSSSTAYLRPAQSRPNLSVLINAQVTKLVNSGTTNGLPAFRCVEYAEQEGAPTTTVCAKKEVVLSAGSVGTPILLQLSGIGDENDLSSVGIDTIVNNPSVGRNLSDHLLLPAAFFVNSNQTFDNIFRDSSEFNVDLDQWTNTRTGPLTALIANHLAWLRLPSNSSIFQTFPDPAAGPNSAHWETIFSNQWFHPAIPRPDTGSFMSVTNALISPVARGDIKLATSNPFDKPLINPQYLSTEFDIFTMIQAVKSNLRFLSGQAWADFVIRPFDPRLRDPTDDAAIESYIRDNANTIFHPVGTASMSPRGASWGVVDPDLKVKGVDGLRIVDGSILPFAPNAHTQGPIYLVGKQGADLIKADQ train_WT_idx000992 train +menadione COc1cccc(CO)c1 MSFGALRQLLLIACLALPSLAATNLPTADFDYVVVGAGNAGNVVAARLTEDPDVSVLVLEAGVSDENVLGAEAPLLAPGLVPNSIFDWNYTTTAQAGYNGRSIAYPRGRMLGGSSSVHYMVMMRGSTEDFDRYAAVTGDEGWNWDNIQQFVRKNEMVVPPADNHNTSGEFIPAVHGTNGSVSISLPGFPTPLDDRVLATTQEQSEEFFFNPDMGTGHPLGISWSIASVGNGQRSSSSTAYLRPAQSRPNLSVLINAQVTKLVNSGTTNGLPAFRCVEYAEQEGAPTTTVCAKKEVVLSAGSVGTPILLQLSGIGDENDLSSVGIDTIVNNPSVGRNLSDHLLLPAAFFVNSNQTFDNIFRDSSEFNVDLDQWTNTRTGPLTALIANHLAWLRLPSNSSIFQTFPDPAAGPNSAHWETIFSNQWFHPAIPRPDTGSFMSVTNALISPVARGDIKLATSNPFDKPLINPQYLSTEFDIFTMIQAVKSNLRFLSGQAWADFVIRPFDPRLRDPTDDAAIESYIRDNANTIFHPVGTASMSPRGASWGVVDPDLKVKGVDGLRIVDGSILPFAPNAHTQGPIYLVGKQGADLIKADQ train_WT_idx000993 train +menadione COc1ccc(CO)cc1 MSFGALRQLLLIACLALPSLAATNLPTADFDYVVVGAGNAGNVVAARLTEDPDVSVLVLEAGVSDENVLGAEAPLLAPGLVPNSIFDWNYTTTAQAGYNGRSIAYPRGRMLGGSSSVHYMVMMRGSTEDFDRYAAVTGDEGWNWDNIQQFVRKNEMVVPPADNHNTSGEFIPAVHGTNGSVSISLPGFPTPLDDRVLATTQEQSEEFFFNPDMGTGHPLGISWSIASVGNGQRSSSSTAYLRPAQSRPNLSVLINAQVTKLVNSGTTNGLPAFRCVEYAEQEGAPTTTVCAKKEVVLSAGSVGTPILLQLSGIGDENDLSSVGIDTIVNNPSVGRNLSDHLLLPAAFFVNSNQTFDNIFRDSSEFNVDLDQWTNTRTGPLTALIANHLAWLRLPSNSSIFQTFPDPAAGPNSAHWETIFSNQWFHPAIPRPDTGSFMSVTNALISPVARGDIKLATSNPFDKPLINPQYLSTEFDIFTMIQAVKSNLRFLSGQAWADFVIRPFDPRLRDPTDDAAIESYIRDNANTIFHPVGTASMSPRGASWGVVDPDLKVKGVDGLRIVDGSILPFAPNAHTQGPIYLVGKQGADLIKADQ train_WT_idx000994 train +menadione CC=CC=CCO MSFGALRQLLLIACLALPSLAATNLPTADFDYVVVGAGNAGNVVAARLTEDPDVSVLVLEAGVSDENVLGAEAPLLAPGLVPNSIFDWNYTTTAQAGYNGRSIAYPRGRMLGGSSSVHYMVMMRGSTEDFDRYAAVTGDEGWNWDNIQQFVRKNEMVVPPADNHNTSGEFIPAVHGTNGSVSISLPGFPTPLDDRVLATTQEQSEEFFFNPDMGTGHPLGISWSIASVGNGQRSSSSTAYLRPAQSRPNLSVLINAQVTKLVNSGTTNGLPAFRCVEYAEQEGAPTTTVCAKKEVVLSAGSVGTPILLQLSGIGDENDLSSVGIDTIVNNPSVGRNLSDHLLLPAAFFVNSNQTFDNIFRDSSEFNVDLDQWTNTRTGPLTALIANHLAWLRLPSNSSIFQTFPDPAAGPNSAHWETIFSNQWFHPAIPRPDTGSFMSVTNALISPVARGDIKLATSNPFDKPLINPQYLSTEFDIFTMIQAVKSNLRFLSGQAWADFVIRPFDPRLRDPTDDAAIESYIRDNANTIFHPVGTASMSPRGASWGVVDPDLKVKGVDGLRIVDGSILPFAPNAHTQGPIYLVGKQGADLIKADQ train_WT_idx000996 train +menadione OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O MKHLLTLALCFSSINAVAVTVPHKAVGTGIPEGSLQFLSLRASAPIGSAISRNNWAVTCDSAQSGNECNKAIDGNKDTFWHTFYGANGDPKPPHTYTIDMKTTQNVNGLSMLPRQDGNQNGWIGRHEVYLSSDGTNWGSPVASGSWFADSTTKYSNFETRPARYVRLVAITEANGQPWTSIAEINVFQASSYTAPQPGLGRWGPTIDLPIVPAAAAIEPTSGRVLMWSSYRNDAFGGSPGGITLTSSWDPSTGIVSDRTVTVTKHDMFCPGISMDGNGQIVVTGGNDAKKTSLYDSSSDSWIPGPDMQVARGYQSSATMSDGRVFTIGGSWSGGVFEKNGEVYSPSSKTWTSLPNAKVNPMLTADKQGLYRSDNHAWLFGWKKGSVFQAGPSTAMNWYYTSGSGDVKSAGKRQSNRGVAPDAMCGNAVMYDAVKGKILTFGGSPDYQDSDATTNAHIITLGEPGTSPNTVFASNGLYFARTFHTSVVLPDGSTFITGGQRRGIPFEDSTPVFTPEIYVPEQDTFYKQNPNSIVRVYHSISLLLPDGRVFNGGGGLCGDCTTNHFDAQIFTPNYLYNSNGNLATRPKITRTSTQSVKVGGRITISTDSSISKASLIRYGTATHTVNTDQRRIPLTLTNNGGNSYSFQVPSDSGVALPGYWMLFVMNSAGVPSVASTIRVTQ train_WT_idx000997 train +menadione C=C(CO)CO MKHLLTLALCFSSINAVAVTVPHKAVGTGIPEGSLQFLSLRASAPIGSAISRNNWAVTCDSAQSGNECNKAIDGNKDTFWHTFYGANGDPKPPHTYTIDMKTTQNVNGLSMLPRQDGNQNGWIGRHEVYLSSDGTNWGSPVASGSWFADSTTKYSNFETRPARYVRLVAITEANGQPWTSIAEINVFQASSYTAPQPGLGRWGPTIDLPIVPAAAAIEPTSGRVLMWSSYRNDAFGGSPGGITLTSSWDPSTGIVSDRTVTVTKHDMFCPGISMDGNGQIVVTGGNDAKKTSLYDSSSDSWIPGPDMQVARGYQSSATMSDGRVFTIGGSWSGGVFEKNGEVYSPSSKTWTSLPNAKVNPMLTADKQGLYRSDNHAWLFGWKKGSVFQAGPSTAMNWYYTSGSGDVKSAGKRQSNRGVAPDAMCGNAVMYDAVKGKILTFGGSPDYQDSDATTNAHIITLGEPGTSPNTVFASNGLYFARTFHTSVVLPDGSTFITGGQRRGIPFEDSTPVFTPEIYVPEQDTFYKQNPNSIVRVYHSISLLLPDGRVFNGGGGLCGDCTTNHFDAQIFTPNYLYNSNGNLATRPKITRTSTQSVKVGGRITISTDSSISKASLIRYGTATHTVNTDQRRIPLTLTNNGGNSYSFQVPSDSGVALPGYWMLFVMNSAGVPSVASTIRVTQ train_WT_idx000998 train +menadione CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O MKHLLTLALCFSSINAVAVTVPHKAVGTGIPEGSLQFLSLRASAPIGSAISRNNWAVTCDSAQSGNECNKAIDGNKDTFWHTFYGANGDPKPPHTYTIDMKTTQNVNGLSMLPRQDGNQNGWIGRHEVYLSSDGTNWGSPVASGSWFADSTTKYSNFETRPARYVRLVAITEANGQPWTSIAEINVFQASSYTAPQPGLGRWGPTIDLPIVPAAAAIEPTSGRVLMWSSYRNDAFGGSPGGITLTSSWDPSTGIVSDRTVTVTKHDMFCPGISMDGNGQIVVTGGNDAKKTSLYDSSSDSWIPGPDMQVARGYQSSATMSDGRVFTIGGSWSGGVFEKNGEVYSPSSKTWTSLPNAKVNPMLTADKQGLYRSDNHAWLFGWKKGSVFQAGPSTAMNWYYTSGSGDVKSAGKRQSNRGVAPDAMCGNAVMYDAVKGKILTFGGSPDYQDSDATTNAHIITLGEPGTSPNTVFASNGLYFARTFHTSVVLPDGSTFITGGQRRGIPFEDSTPVFTPEIYVPEQDTFYKQNPNSIVRVYHSISLLLPDGRVFNGGGGLCGDCTTNHFDAQIFTPNYLYNSNGNLATRPKITRTSTQSVKVGGRITISTDSSISKASLIRYGTATHTVNTDQRRIPLTLTNNGGNSYSFQVPSDSGVALPGYWMLFVMNSAGVPSVASTIRVTQ train_WT_idx000999 train +menadione O=P(O)(O)OC[C@H](O)CO KMASVTGKRWPIVGVRLVSEFPYIEAEVKYGIKEYACTAVDMTSRRTRLAFLNVQAAEEALPRIVELMGRELNWNDSKKEEELETARKFLYYEMGYKSRSEQLTDRSEISLLPSDIDRYKKRFHKFDADQKGLITIVDVQRVLESINVQMDENTLHEILNEVDLNKNGQVELNEFLQLMSAIQKGRVSGSRLAILMKTAEENLDRRVPIPVDRSCGGL train_WT_idx001000 train +menadione O=C([O-])[C@@H](O)c1ccccc1 MSQNLFNVEDYRKLRQKRLPKMVYDYLEGGAEDEYGVKHNRDVFQQWRFKPKRLVDVSRRSLQAEVLGKRQSMPLLIGPTGLNGALWPKGDLALARAATKAGIPFVLSTASNMSIEDLARQCDGDLWFQLYVIHREIAQGMVLKALHTGYTTLVLTTDVAVNGYRERDLHNRFKIPMSYSAKVVLDGCLHPRWSLDFVRHGMPQLANFVSSQTSSLEMQAALMSRQMDASFNWEALRWLRDLWPHKLLVKGLLSAEDADRCIAEGADGVILSNHGGRQLDCAISPMEVLAQSVAKTGKPVLIDSGFRRGSDIVKALALGAEAVLLGRATLYGLAARGETGVDEVLTLLKADIDRTLAQIGCPDITSLSPDYLQNEGVTNTAPVDHLIGKGTHA train_WT_idx001002 train +menadione O=O MSQNLFNVEDYRKLRQKRLPKMVYDYLEGGAEDEYGVKHNRDVFQQWRFKPKRLVDVSRRSLQAEVLGKRQSMPLLIGPTGLNGALWPKGDLALARAATKAGIPFVLSTASNMSIEDLARQCDGDLWFQLYVIHREIAQGMVLKALHTGYTTLVLTTDVAVNGYRERDLHNRFKIPMSYSAKVVLDGCLHPRWSLDFVRHGMPQLANFVSSQTSSLEMQAALMSRQMDASFNWEALRWLRDLWPHKLLVKGLLSAEDADRCIAEGADGVILSNHGGRQLDCAISPMEVLAQSVAKTGKPVLIDSGFRRGSDIVKALALGAEAVLLGRATLYGLAARGETGVDEVLTLLKADIDRTLAQIGCPDITSLSPDYLQNEGVTNTAPVDHLIGKGTHA train_WT_idx001003 train +menadione O=C([O-])C(O)c1ccccc1 MSQNLFNVEDYRKLRQKRLPKMVYDYLEGGAEDEYGVKHNRDVFQQWRFKPKRLVDVSRRSLQAEVLGKRQSMPLLIGPTGLNGALWPKGDLALARAATKAGIPFVLSTASNMSIEDLARQCDGDLWFQLYVIHREIAQGMVLKALHTGYTTLVLTTDVAVNGYRERDLHNRFKIPMSYSAKVVLDGCLHPRWSLDFVRHGMPQLANFVSSQTSSLEMQAALMSRQMDASFNWEALRWLRDLWPHKLLVKGLLSAEDADRCIAEGADGVILSNHGGRQLDCAISPMEVLAQSVAKTGKPVLIDSGFRRGSDIVKALALGAEAVLLGRATLYGLAARGETGVDEVLTLLKADIDRTLAQIGCPDITSLSPDYLQNEGVTNTAPVDHLIGKGTHA train_WT_idx001004 train +menadione CC(C)CC(O)C(=O)O MSQNLFNVEDYRKLRQKRLPKMVYDYLEGGAEDEYGVKHNRDVFQQWRFKPKRLVDVSRRSLQAEVLGKRQSMPLLIGPTGLNGALWPKGDLALARAATKAGIPFVLSTASNMSIEDLARQCDGDLWFQLYVIHREIAQGMVLKALHTGYTTLVLTTDVAVNGYRERDLHNRFKIPMSYSAKVVLDGCLHPRWSLDFVRHGMPQLANFVSSQTSSLEMQAALMSRQMDASFNWEALRWLRDLWPHKLLVKGLLSAEDADRCIAEGADGVILSNHGGRQLDCAISPMEVLAQSVAKTGKPVLIDSGFRRGSDIVKALALGAEAVLLGRATLYGLAARGETGVDEVLTLLKADIDRTLAQIGCPDITSLSPDYLQNEGVTNTAPVDHLIGKGTHA train_WT_idx001005 train +4-benzoylpyridine CCCCC(O)C(=O)[O-] MSQNLFNVEDYRKLRQKRLPKMVYDYLEGGAEDEYGVKHNRDVFQQWRFKPKRLVDVSRRSLQAEVLGKRQSMPLLIGPTGLNGALWPKGDLALARAATKAGIPFVLSTASNMSIEDLARQCDGDLWFQLYVIHREIAQGMVLKALHTGYTTLVLTTDVAVNGYRERDLHNRFKIPMSYSAKVVLDGCLHPRWSLDFVRHGMPQLANFVSSQTSSLEMQAALMSRQMDASFNWEALRWLRDLWPHKLLVKGLLSAEDADRCIAEGADGVILSNHGGRQLDCAISPMEVLAQSVAKTGKPVLIDSGFRRGSDIVKALALGAEAVLLGRATLYGLAARGETGVDEVLTLLKADIDRTLAQIGCPDITSLSPDYLQNEGVTNTAPVDHLIGKGTHA train_WT_idx001007 train +4-benzoylpyridine COC(=O)[C@@H](O)c1ccccc1 MSQNLFNVEDYRKLRQKRLPKMVYDYLEGGAEDEYGVKHNRDVFQQWRFKPKRLVDVSRRSLQAEVLGKRQSMPLLIGPTGLNGALWPKGDLALARAATKAGIPFVLSTASNMSIEDLARQCDGDLWFQLYVIHREIAQGMVLKALHTGYTTLVLTTDVAVNGYRERDLHNRFKIPMSYSAKVVLDGCLHPRWSLDFVRHGMPQLANFVSSQTSSLEMQAALMSRQMDASFNWEALRWLRDLWPHKLLVKGLLSAEDADRCIAEGADGVILSNHGGRQLDCAISPMEVLAQSVAKTGKPVLIDSGFRRGSDIVKALALGAEAVLLGRATLYGLAARGETGVDEVLTLLKADIDRTLAQIGCPDITSLSPDYLQNEGVTNTAPVDHLIGKGTHA train_WT_idx001008 train +4-benzoylpyridine Oc1ccccc1O MTDIIERITDGLAGAARDAAPAAADGELTPYAAPLTVPPVLRPDSTDVLRETEIALRPTWVRLHPQLPPTLMWGYGGSVPGPTVEVRRGQRVRIAWTNRIPKGSEYPVTAVEVPAANPNPSTEPGRGGVPPIADVAALPAWTVTHLHGAQTGGGNDGWADNAVGYGDAQLSEYPNDHQAVQWWYHDHAMNVTRWNVHTGLYGTYLVRDDEEDALQLPSGKREIPLLIADRNLDTDEDGALNGRLLHKTVIVQEKNPETGKPVSVPFAGPYTTVNGRIWPYAEVDAAWHRFRLVNASNARIYDLVLIDEDDNPVPGVLHQIGSDGGLLPRPVPVDFDEALPTLTVAPAERMDLLIDFRALAGRRLRLVNKGAGQAPGVPDPANNVRYPHVMEFRVGECGTDDPFELPEVLSGSFRRLTHDIEHGHRLIVLTPPATKGGGGHPEIWEMTEVEDAEQVELPADGVIQLMSSEGALKTYRRTSRTFNDGLGFTVAEGSYEQWSFLNLAVNPPVVHPMHIHLADFQILGRDTYDVSGFDVTAGGTRAPLAPDPATPVPLPPNERGYKDVFRALPGQMLRVMGRFDGAYGRFMYHCHLLEHEDMGMMRPFVVMPAEAMKFDHGAGHGGHGGHGGHGG train_WT_idx001009 train +4-benzoylpyridine Oc1ccc(O)cc1 MTDIIERITDGLAGAARDAAPAAADGELTPYAAPLTVPPVLRPDSTDVLRETEIALRPTWVRLHPQLPPTLMWGYGGSVPGPTVEVRRGQRVRIAWTNRIPKGSEYPVTAVEVPAANPNPSTEPGRGGVPPIADVAALPAWTVTHLHGAQTGGGNDGWADNAVGYGDAQLSEYPNDHQAVQWWYHDHAMNVTRWNVHTGLYGTYLVRDDEEDALQLPSGKREIPLLIADRNLDTDEDGALNGRLLHKTVIVQEKNPETGKPVSVPFAGPYTTVNGRIWPYAEVDAAWHRFRLVNASNARIYDLVLIDEDDNPVPGVLHQIGSDGGLLPRPVPVDFDEALPTLTVAPAERMDLLIDFRALAGRRLRLVNKGAGQAPGVPDPANNVRYPHVMEFRVGECGTDDPFELPEVLSGSFRRLTHDIEHGHRLIVLTPPATKGGGGHPEIWEMTEVEDAEQVELPADGVIQLMSSEGALKTYRRTSRTFNDGLGFTVAEGSYEQWSFLNLAVNPPVVHPMHIHLADFQILGRDTYDVSGFDVTAGGTRAPLAPDPATPVPLPPNERGYKDVFRALPGQMLRVMGRFDGAYGRFMYHCHLLEHEDMGMMRPFVVMPAEAMKFDHGAGHGGHGGHGGHGG train_WT_idx001010 train +4-benzoylpyridine COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O MQTCKQWIMPIKGLTIGSLTLLLAACSNHQTDHASHDMMSMDSEWTPNYIKLADYSPPTAVPEGVGEGCEYKIIPPEFKNVATADVLESGNGELNFTMSVAYQQRDIAGCNTWLRNYAYAQGDDAPKAALVGPTLKLKPGDILRFRLENRMPDCDAAPNFLCSGLTHHNHADSSSTPLTDEEAAQMNTPHNFNVTNFHTHGLWVSPSKNSDNVLLELQPGYAFDYEIRIPEDHPQGTFWYHAHVHGSTALQVSSGMAGAIIIEGGDPAKDVGQQPQIKGKVDHTFVMQQVAYDCNGVIEYYDANDVPNNVDVCEIDGKPANIFGPGEWQKTERRTLVNGQVVPRITLKPGEIQRWRFIHAGVRESLKLVTVRNSSTINLLKGIIGESNAIGTLNQIAVDGLNTGQLDEWCSGQPQLNCDIEALQPGYRADYLYQAPTTPGTYWLIDDQASDAKSLQGVFEDKAALMQVVVEGELQTDALPTSSSLASYQAHPTPTATQIAEMDHDTDNTQDMMFYLGSRTSISSITDPMCLTTSDNDLNNGQPGSDLIFSINGLPFGQNPDRDLTLGQWQRWNLCTRGLAPMHPYHIHVNPFYAYRTGPDGEQQGVWRDTLAIEIGDKNAPSNTVAYSENRYPTTLPGIDDPLTVKQMYTGAFVLHCHILDHEDQGMMQKVVLKE train_WT_idx001012 train +4-benzoylpyridine NCCc1ccc(O)c(O)c1 MQTCKQWIMPIKGLTIGSLTLLLAACSNHQTDHASHDMMSMDSEWTPNYIKLADYSPPTAVPEGVGEGCEYKIIPPEFKNVATADVLESGNGELNFTMSVAYQQRDIAGCNTWLRNYAYAQGDDAPKAALVGPTLKLKPGDILRFRLENRMPDCDAAPNFLCSGLTHHNHADSSSTPLTDEEAAQMNTPHNFNVTNFHTHGLWVSPSKNSDNVLLELQPGYAFDYEIRIPEDHPQGTFWYHAHVHGSTALQVSSGMAGAIIIEGGDPAKDVGQQPQIKGKVDHTFVMQQVAYDCNGVIEYYDANDVPNNVDVCEIDGKPANIFGPGEWQKTERRTLVNGQVVPRITLKPGEIQRWRFIHAGVRESLKLVTVRNSSTINLLKGIIGESNAIGTLNQIAVDGLNTGQLDEWCSGQPQLNCDIEALQPGYRADYLYQAPTTPGTYWLIDDQASDAKSLQGVFEDKAALMQVVVEGELQTDALPTSSSLASYQAHPTPTATQIAEMDHDTDNTQDMMFYLGSRTSISSITDPMCLTTSDNDLNNGQPGSDLIFSINGLPFGQNPDRDLTLGQWQRWNLCTRGLAPMHPYHIHVNPFYAYRTGPDGEQQGVWRDTLAIEIGDKNAPSNTVAYSENRYPTTLPGIDDPLTVKQMYTGAFVLHCHILDHEDQGMMQKVVLKE train_WT_idx001013 train +4-benzoylpyridine Oc1ccccc1O MQTCKQWIMPIKGLTIGSLTLLLAACSNHQTDHASHDMMSMDSEWTPNYIKLADYSPPTAVPEGVGEGCEYKIIPPEFKNVATADVLESGNGELNFTMSVAYQQRDIAGCNTWLRNYAYAQGDDAPKAALVGPTLKLKPGDILRFRLENRMPDCDAAPNFLCSGLTHHNHADSSSTPLTDEEAAQMNTPHNFNVTNFHTHGLWVSPSKNSDNVLLELQPGYAFDYEIRIPEDHPQGTFWYHAHVHGSTALQVSSGMAGAIIIEGGDPAKDVGQQPQIKGKVDHTFVMQQVAYDCNGVIEYYDANDVPNNVDVCEIDGKPANIFGPGEWQKTERRTLVNGQVVPRITLKPGEIQRWRFIHAGVRESLKLVTVRNSSTINLLKGIIGESNAIGTLNQIAVDGLNTGQLDEWCSGQPQLNCDIEALQPGYRADYLYQAPTTPGTYWLIDDQASDAKSLQGVFEDKAALMQVVVEGELQTDALPTSSSLASYQAHPTPTATQIAEMDHDTDNTQDMMFYLGSRTSISSITDPMCLTTSDNDLNNGQPGSDLIFSINGLPFGQNPDRDLTLGQWQRWNLCTRGLAPMHPYHIHVNPFYAYRTGPDGEQQGVWRDTLAIEIGDKNAPSNTVAYSENRYPTTLPGIDDPLTVKQMYTGAFVLHCHILDHEDQGMMQKVVLKE train_WT_idx001014 train +4-benzoylpyridine COc1cccc(OC)c1O MQTCKQWIMPIKGLTIGSLTLLLAACSNHQTDHASHDMMSMDSEWTPNYIKLADYSPPTAVPEGVGEGCEYKIIPPEFKNVATADVLESGNGELNFTMSVAYQQRDIAGCNTWLRNYAYAQGDDAPKAALVGPTLKLKPGDILRFRLENRMPDCDAAPNFLCSGLTHHNHADSSSTPLTDEEAAQMNTPHNFNVTNFHTHGLWVSPSKNSDNVLLELQPGYAFDYEIRIPEDHPQGTFWYHAHVHGSTALQVSSGMAGAIIIEGGDPAKDVGQQPQIKGKVDHTFVMQQVAYDCNGVIEYYDANDVPNNVDVCEIDGKPANIFGPGEWQKTERRTLVNGQVVPRITLKPGEIQRWRFIHAGVRESLKLVTVRNSSTINLLKGIIGESNAIGTLNQIAVDGLNTGQLDEWCSGQPQLNCDIEALQPGYRADYLYQAPTTPGTYWLIDDQASDAKSLQGVFEDKAALMQVVVEGELQTDALPTSSSLASYQAHPTPTATQIAEMDHDTDNTQDMMFYLGSRTSISSITDPMCLTTSDNDLNNGQPGSDLIFSINGLPFGQNPDRDLTLGQWQRWNLCTRGLAPMHPYHIHVNPFYAYRTGPDGEQQGVWRDTLAIEIGDKNAPSNTVAYSENRYPTTLPGIDDPLTVKQMYTGAFVLHCHILDHEDQGMMQKVVLKE train_WT_idx001015 train +2-nitrobenzaldehyde Oc1ccccc1O MATAPSPTTMGTYSSLISTNSFSTFLPNKSQLSLSGKSKHYVARRSSISCKATNNNNSNNQNEQQEESSRLLGKLDRRNILIGLGGLYGATTLDRKPFAFADPIAPPDLTTCKPAEITPGGSETVPCCPPVTTKIKTFKPDLSIPLRTSPAAHQVTDEYLAKFKKAQAAMRALPDDDPRSMVQQAKVHCAYCNGAYPQVGFTDNDIQVHFSWLFFPFHRMYLYFYERILGKLIDDPTFALPYWNWDSPVGFPIPDIYTDTSSPLYDQYRNADHQPPVLVDLSYGGKDDDVDEQTRIDENLAIMYRQMVSGAKTPDLFFGHAYRAGNLNTGKYPGTIENMPHNNIHIWVGDPSQTHQEDMGNFYSAGRDPLFYAHHANVDRMWNIWKTLGGKRKDITDTDWLDAEFLFYDENAELVRVKVRDSLEPEKQLRYNYEPVSLPWLFTKPTARKTKNKTKAKVAATQLTSKFPATLVEVTTVEVARPKPRKRSKKEKVDEEELLIIKDIEFEGTEAVKFDVFINDDAESLSRRDKSEFAGSFVHVPQGKTTKAKTKTNLKLGITDLLEDLGAEDDSSVLVTLVPRVSNSPITIGGFKIEYSS train_WT_idx001016 train +p-nitrobenzaldehyde Oc1cccc(O)c1O MATAPSPTTMGTYSSLISTNSFSTFLPNKSQLSLSGKSKHYVARRSSISCKATNNNNSNNQNEQQEESSRLLGKLDRRNILIGLGGLYGATTLDRKPFAFADPIAPPDLTTCKPAEITPGGSETVPCCPPVTTKIKTFKPDLSIPLRTSPAAHQVTDEYLAKFKKAQAAMRALPDDDPRSMVQQAKVHCAYCNGAYPQVGFTDNDIQVHFSWLFFPFHRMYLYFYERILGKLIDDPTFALPYWNWDSPVGFPIPDIYTDTSSPLYDQYRNADHQPPVLVDLSYGGKDDDVDEQTRIDENLAIMYRQMVSGAKTPDLFFGHAYRAGNLNTGKYPGTIENMPHNNIHIWVGDPSQTHQEDMGNFYSAGRDPLFYAHHANVDRMWNIWKTLGGKRKDITDTDWLDAEFLFYDENAELVRVKVRDSLEPEKQLRYNYEPVSLPWLFTKPTARKTKNKTKAKVAATQLTSKFPATLVEVTTVEVARPKPRKRSKKEKVDEEELLIIKDIEFEGTEAVKFDVFINDDAESLSRRDKSEFAGSFVHVPQGKTTKAKTKTNLKLGITDLLEDLGAEDDSSVLVTLVPRVSNSPITIGGFKIEYSS train_WT_idx001017 train +p-nitrobenzaldehyde CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDPHK train_WT_idx001018 train +p-nitrobenzaldehyde COc1cccc(OC)c1O MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDPHK train_WT_idx001020 train +p-nitrobenzaldehyde CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MQTCKQWIMPIKGLTIGSLTLLLAACSNHQTDHASHDMMSMDSEWTPNYIKLADYSPPTAVPEGVGEGCEYKIIPPEFKNVATADVLESGNGELNFTMSVAYQQRDIAGCNTWLRNYAYAQGDDAPKAALVGPTLKLKPGDILRFRLENRMPDCDAAPNFLCSGLTHHNHADSSSTPLTDEEAAQMNTPHNFNVTNFHTHGLWVSPSKNSDNVLLELQPGYAFDYEIRIPEDHPQGTFWYHAHVHGSTALQVSSGMAGAIIIEGGDPAKDVGQQPQIKGKVDHTFVMQQVAYDCNGVIEYYDANDVPNNVDVCEIDGKPANIFGPGEWQKTERRTLVNGQVVPRITLKPGEIQRWRFIHAGVRESLKLVTVRNSSTINLLKGIIGESNAIGTLNQIAVDGLNTGQLDEWCSGQPQLNCDIEALQPGYRADYLYQAPTTPGTYWLIDDQASDAKSLQGVFEDKAALMQVVVEGELQTDALPTSSSLASYQAHPTPTATQIAEMDHDTDNTQDMMFYLGSRTSISSITDPMCLTTSDNDLNNGQPGSDLIFSINGLPFGQNPDRDLTLGQWQRWNLCTRGLAPMHPYHIHVNPFYAYRTGPDGEQQGVWRDTLAIEIGDKNAPSNTVAYSENRYPTTLPGIDDPLTVKQMYTGAFVLHCHILDHEDQGMMQKVVLKE train_WT_idx001021 train +p-nitrobenzaldehyde COc1cccc(OC)c1O MFVSPKIALFGVASVLSAAHVLSAVAQEARTVSNPPTYILEPITKSRAKLETFAQNRATFPGEVLLDMNVTYLDRQVYNPATARYDRVRLRGYQDARQARPSGADTPLVGPTIDVRPGETVRITLNNMLPQDSTCGIGGGSANTPHCFNGTNLHSHGLWVNPSGNGDNVLVSIRPGVEFQYEYNIPADHPAGTFWYHPHLHGSTALQVSSGMSGALIIRGDRMPTPTETGDLDRLLKQPDGSDIPERVLVLQQIQYACTDSDGGITYDCKPGQVGGIESYDQFGPGSWPASGRFTSINGQVLGQLAPAVAGSIERWRMIHAGVRDTINFEIRRKTGTAALRTLTAADTHRWIDQNCGKDAIPYGVVAQDGLTMAQVQMRQQAVLQPGYRVDALVVLPQAGDYCLVDAAAPAAASVNQIAPSRRLLGIVTAVEGNAVNGEIGTYLQDWLISAAERTMAQDVAGKVIDDLKGEMRLSSFIPHPDIAPGEVTGEQQLVFNIDVKQPGGTFFEIDGKPYDTSRIDRTLPLGGVDEWTLRSDFVSHPFHIHVNPFQIIKIVDAAGNDVSALGANDDGDPQYAGLKNVWKDTLWIKNPGTDPSTSYTITVRTRYQRYIGEFVLHCHILDHEDQGMMQNVRITLPDGHGGTVTGHH train_WT_idx001022 train +prostaglandin e2 CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MFVSPKIALFGVASVLSAAHVLSAVAQEARTVSNPPTYILEPITKSRAKLETFAQNRATFPGEVLLDMNVTYLDRQVYNPATARYDRVRLRGYQDARQARPSGADTPLVGPTIDVRPGETVRITLNNMLPQDSTCGIGGGSANTPHCFNGTNLHSHGLWVNPSGNGDNVLVSIRPGVEFQYEYNIPADHPAGTFWYHPHLHGSTALQVSSGMSGALIIRGDRMPTPTETGDLDRLLKQPDGSDIPERVLVLQQIQYACTDSDGGITYDCKPGQVGGIESYDQFGPGSWPASGRFTSINGQVLGQLAPAVAGSIERWRMIHAGVRDTINFEIRRKTGTAALRTLTAADTHRWIDQNCGKDAIPYGVVAQDGLTMAQVQMRQQAVLQPGYRVDALVVLPQAGDYCLVDAAAPAAASVNQIAPSRRLLGIVTAVEGNAVNGEIGTYLQDWLISAAERTMAQDVAGKVIDDLKGEMRLSSFIPHPDIAPGEVTGEQQLVFNIDVKQPGGTFFEIDGKPYDTSRIDRTLPLGGVDEWTLRSDFVSHPFHIHVNPFQIIKIVDAAGNDVSALGANDDGDPQYAGLKNVWKDTLWIKNPGTDPSTSYTITVRTRYQRYIGEFVLHCHILDHEDQGMMQNVRITLPDGHGGTVTGHH train_WT_idx001023 train +menadione COc1cccc(OC)c1O MKGKLKLFLAVGAISVIVAGCANANSQNGMKGTDQPKMNMGDSQQNTSQNKEQSGDMKLTQATPVADGKEFTITAQASNLKVSDDVTLPVWTFNNSVPGPQIRVKVGDTVKVKLKNELEEPVSIHWHGYPVPNNMDGIPGVTQDAVAAGKEFTYEFKATVPGTYWYHSHQDSVNQLDKGLYGTLIVEDPSESYDRDYTIVLDEWMSSGEMDMSNNEDMEGMDHSQMDMGDTSNNEDMQGMDHSQMDMGNTSNNEDMEGMDHSQMDMGDTSNMTEMAGHDMSMYDVYTMNGKTGDAIDKLTVKKGDKVRIRLVNAGYITHTIHLHGHEFKVIASDGQPVNSPAVITDQGIAIAPGERYDLEFTANNPGSWLLEEHGKEDRVKNMRAVIEYEGVPDRPDASNANEELPTFDLTKYGQQARTNFSLDQKFDQDVKLDLNTEMKAGEMVYTINGKLFPDTDPIKVDKGDKVKVTFVNNSKTDDHPMHLHGHFFQVLSKNGKPLEGTPVIKDTLNVKPGEEYVVAFEADNPGDWMFHCHDLHHASAGMVTDVMYNGYNSNYTPDPTVGNKPE train_WT_idx001025 train +menadione Oc1ccccc1O MKGKLKLFLAVGAISVIVAGCANANSQNGMKGTDQPKMNMGDSQQNTSQNKEQSGDMKLTQATPVADGKEFTITAQASNLKVSDDVTLPVWTFNNSVPGPQIRVKVGDTVKVKLKNELEEPVSIHWHGYPVPNNMDGIPGVTQDAVAAGKEFTYEFKATVPGTYWYHSHQDSVNQLDKGLYGTLIVEDPSESYDRDYTIVLDEWMSSGEMDMSNNEDMEGMDHSQMDMGDTSNNEDMQGMDHSQMDMGNTSNNEDMEGMDHSQMDMGDTSNMTEMAGHDMSMYDVYTMNGKTGDAIDKLTVKKGDKVRIRLVNAGYITHTIHLHGHEFKVIASDGQPVNSPAVITDQGIAIAPGERYDLEFTANNPGSWLLEEHGKEDRVKNMRAVIEYEGVPDRPDASNANEELPTFDLTKYGQQARTNFSLDQKFDQDVKLDLNTEMKAGEMVYTINGKLFPDTDPIKVDKGDKVKVTFVNNSKTDDHPMHLHGHFFQVLSKNGKPLEGTPVIKDTLNVKPGEEYVVAFEADNPGDWMFHCHDLHHASAGMVTDVMYNGYNSNYTPDPTVGNKPE train_WT_idx001026 train +menadione COc1cccc(OC)c1O MNRREFLLTAGAVATGAGRSLVVPARLEAAAKADHTIRIAPVSFEIAPGKTIQTTGYNGKVPGPLLRMKEGKPVTVDVFNDTSSPEFLHWHGMYLSTKADGAEEEGSPVIPPHGHLRVSFTPKPAGTRWYHTHSMAMDDVTKGAYSGQFGFLYVEPKTDPGHYDQEIFLASRHWEPKIIHRGEPNNDWNLDYASATLGERSLGHGEPIRVKKGQRVLFRLLNANATRDVNLALAGHQFKVVALDGNPVPNPANVDILQLVVAERVDAVVEMNNPGVWILGSPRDDERARGLGIVVEYENEKGEPQWKTLPNTPFDYTLFGNPPAANPQPVEGSFDLSFHMLPDEGHAFNKWVVNDKVWPNTDPLMVKAGKRYRLVMHSGHEDSHPVHLHRHSFEIVKVGDKRTSGIFKDVVRVQRDNSTEVEFVADNPGNSLLHCHMQQHMDYGFKTLVKYS train_WT_idx001027 train +menadione CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MALEKFADELPIIETLQPQKKSDGSTYYEVTMKECFHKLHRDLPPTRLWGYNGLFPGPTIDVNQDENVYIKWMNDLPDKHFLPVDHTIHHSESGHQEPDVKTVVHLHGGATPPDSDGYPEAWFTKDFKETGPYFEKEVYHYPNKQRGALLWYHDHAMAITRLNVYAGLAGMYIIRERKEKQLKLPSGEYDVPLMILDRTLNDDGSLSYPSGPANPSETLPDPSIVPFFCGNTILVNGKAWPYMEVEPRTYRFRILNASNTRTFSLSLNNGGKFIQIGSDGGLLPRSVKTQSISLAPAERYDVLIDFSAFDGEHIILTNGTGCGGDADPDTDANVMQFRVTKPLKGADTSRKPKYLSTMPNVTSKRIHNIRTLKLTNTQDKYGRPVLTLNNKRWHDPVTEAPKLGTTEIWSIINPMGGTHPIHLHLVSFQILDRRPFDLERYNKFGDIVYTGPAVPPPPSEKGWKDTVQAHSGEVIRIAATFAPYSGRYVWHCHILEHEDYDMMRPMDVTDKQ train_WT_idx001028 train +menadione COc1cccc(OC)c1O MALEKFADELPIIETLQPQKKSDGSTYYEVTMKECFHKLHRDLPPTRLWGYNGLFPGPTIDVNQDENVYIKWMNDLPDKHFLPVDHTIHHSESGHQEPDVKTVVHLHGGATPPDSDGYPEAWFTKDFKETGPYFEKEVYHYPNKQRGALLWYHDHAMAITRLNVYAGLAGMYIIRERKEKQLKLPSGEYDVPLMILDRTLNDDGSLSYPSGPANPSETLPDPSIVPFFCGNTILVNGKAWPYMEVEPRTYRFRILNASNTRTFSLSLNNGGKFIQIGSDGGLLPRSVKTQSISLAPAERYDVLIDFSAFDGEHIILTNGTGCGGDADPDTDANVMQFRVTKPLKGADTSRKPKYLSTMPNVTSKRIHNIRTLKLTNTQDKYGRPVLTLNNKRWHDPVTEAPKLGTTEIWSIINPMGGTHPIHLHLVSFQILDRRPFDLERYNKFGDIVYTGPAVPPPPSEKGWKDTVQAHSGEVIRIAATFAPYSGRYVWHCHILEHEDYDMMRPMDVTDKQ train_WT_idx001029 train +menadione COc1ccccc1O MALEKFADELPIIETLQPQKKSDGSTYYEVTMKECFHKLHRDLPPTRLWGYNGLFPGPTIDVNQDENVYIKWMNDLPDKHFLPVDHTIHHSESGHQEPDVKTVVHLHGGATPPDSDGYPEAWFTKDFKETGPYFEKEVYHYPNKQRGALLWYHDHAMAITRLNVYAGLAGMYIIRERKEKQLKLPSGEYDVPLMILDRTLNDDGSLSYPSGPANPSETLPDPSIVPFFCGNTILVNGKAWPYMEVEPRTYRFRILNASNTRTFSLSLNNGGKFIQIGSDGGLLPRSVKTQSISLAPAERYDVLIDFSAFDGEHIILTNGTGCGGDADPDTDANVMQFRVTKPLKGADTSRKPKYLSTMPNVTSKRIHNIRTLKLTNTQDKYGRPVLTLNNKRWHDPVTEAPKLGTTEIWSIINPMGGTHPIHLHLVSFQILDRRPFDLERYNKFGDIVYTGPAVPPPPSEKGWKDTVQAHSGEVIRIAATFAPYSGRYVWHCHILEHEDYDMMRPMDVTDKQ train_WT_idx001030 train +menadione CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MLARRSFLQAAAGSLVLGLARAQGPSFPEPKVVRSQGGLLSLKLSATPTPLALAGQRATLLTYGGSFPGPTLRVRPRDTVRLTLENRLPEPTNLHWHGLPISPKVDDPFLEIPPGESWTYEFTVPKELAGTFWYHPHLHGRVAPQLFAGLLGALVVESSLDAIPELREAEEHLLVLKDLALQGGRPAPHTPMDWMNGKEGDLVLVNGALRPTLVAQKATLRLRLLNASNARYYRLALQDHPLYLIAADGGFLEEPLEVSELLLAPGERAEVLVRLRKEGRFLLQALPYDRGAMGMMDMGGMAHAMPQGPSRPETLLYLIAPKNPKPLPLPKALSPFPTLPAPVVTRRLVLTEDMMAARFFINGQVFDHRRVDLKGQAQTVEVWEVENQGDMDHPFHLHVHPFQVLSVGGRPFPYRAWKDVVNLKAGEVARLLVPLREKGRTVFHCHIVEHEDRGMMGVLEVG train_WT_idx001031 train +menadione COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O MDRRGFNRRVLLGGAAAATSLSIAPEVAGAAPAAKGITARTAPAGGEVRHLKMYAEKLADGQMGYGFEKGKASVPGPLIEVNEGDTLHIEFTNTMDVRASLHVHGLDYEISSDGTAMNKSDVEPGGTRTYTWRTHKPGRRDDGTWRPGSAGYWHYHDHVVGTEHGTGGIRNGLYGPVIVRRKGDVLPDATHTIVFNDMTINNRKPHTGPDFEATVGDRVEIVMITHGEYYHTFHMHGHRWADNRTGILTGPDDPSRVIDNKITGPADSFGFQIIAGEGVGAGAWMYHCHVQSHSDMGMVGLFLVKKPDGTIPGYEPHEHGGATAKSGESGEPTGGAAAHEHEH train_WT_idx001033 train +menadione COc1cccc(OC)c1O MDRRGFNRRVLLGGAAAATSLSIAPEVAGAAPAAKGITARTAPAGGEVRHLKMYAEKLADGQMGYGFEKGKASVPGPLIEVNEGDTLHIEFTNTMDVRASLHVHGLDYEISSDGTAMNKSDVEPGGTRTYTWRTHKPGRRDDGTWRPGSAGYWHYHDHVVGTEHGTGGIRNGLYGPVIVRRKGDVLPDATHTIVFNDMTINNRKPHTGPDFEATVGDRVEIVMITHGEYYHTFHMHGHRWADNRTGILTGPDDPSRVIDNKITGPADSFGFQIIAGEGVGAGAWMYHCHVQSHSDMGMVGLFLVKKPDGTIPGYEPHEHGGATAKSGESGEPTGGAAAHEHEH train_WT_idx001034 train +menadione COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEESEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGEFIQVGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPEYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTGAPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEEGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDRHK train_WT_idx001035 train +menadione CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEESEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGEFIQVGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPEYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTGAPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEEGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDRHK train_WT_idx001036 train +menadione CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MNLEKFVDELPIPEVAEPVKKNPRQTYYEIAMEEVFLKVHSDLPPTKLWTYNGGLPGPTIKANRNEKVKVKWMNKLPLKHFLPVDHTIHAGHHDEPEVKTVVHLHGGVTPASSDGYPEAWFSRDFEATGPFFEREVYEYPNHQQACTLWYHDHAMALTRLNVYAGLAGFYLISDAFEKSLELPKDEYDIPLMIMDRTFQEDGALFYPSRPNNTPEDSDLPDPSIVPFFCGETILVNGKVWPYLEVEPRKYRFRILNASNTRTYELHLDNDATILQIGSDGGFLPRPVHHQSFSIAPAERFDVIIDFSAYENQTIVLKNKAGCGQEVNPETDANIMQFKVTRPLKGRAAKTLRPIFKPLPPLRPSRADNERTLTLTGTQDKYGRPILLLDNQFWNDPVTENPRLGSVEVWNIVNPTRGTHPIHLHLVQFRVIDRRPFDTDIYQSTGEIVYTGPNEAPPLHEQGYKDTIQAHAGEVIRIIARFVPYSGRYVWHCHILEHEDYDMMRPMDIIQ train_WT_idx001037 train +menadione COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O MKLEKFVDRLPIPQVLQPQSKSKEMSYYEVTMKEFQQQLHRDLPPTRLFGYNGVYPGPTFEVQKHEKVAVKWLTKLPDRHFLPVDHTLHDYGHHEHEVKTVVHLHGGCTPADSDGYPEAWYTKDFHAKGRFFEREVYEYPNEQDATALWYHDHAMAIPRLNVYAGLVGLYFIRDREERSLNLPKGEYEIPLLIQDKSFHEDGSLFYPRQPDNPSPDLPDLSIVPAFCGDSILVNGTVWPFAELEPRKYRFRILNASNTRIFELYFDHDITCHQIGTDGGLLQHPVKVNELVIAPAERCDLIVDFSRAEGKNVTLKNRIGCGGQDADPDTDADIMQFRISKPLKQKDTSSLPRILRKRPFYRRHKINALRNLSLGAAVDYYGRPVLLLNNTKWHEPVTETPALGSTEIWSIINAGRAIHPIHLHLVQFMILDHRPFDIERYKENGELGFTGPAVPPAPNEKGLKDTVKVPPGSVTRIIATFAPYSGRYVWHCHIFEHEDYDMMRPLEVTDVRHQ train_WT_idx001038 train +menadione [Cu+2] MTFTRRQVLGGIAGLAVLGLGAGGARLWLARPEVAAEHDYELIAAPLDLELVSGHKTPGLGYGGQAPGVEIRARQGDWLRVRFTNKLDEPTTIHWHGIRLPIEMDGVPYISQPPVQPGESFVYQFKTPDAGSYWYHPHLMSSEQLGRGLVGPLIIDEREPSEFTREKILCLKTWHVDEEGNFTPFSVPREAAREGTRGRLSTINGERTPVIELPAGEIVRVRILNVDNTVTYRLNLPGAEAKIYAIDGHPVEPRDFGKGPNDQYWIGPGMRLELGIRGPAEGAELSLRNGPVRLATIRGVANTKAPTAQWPAPLPHNPVAEPDLKNAETINFKFEWVGAISDYSKGQSVPSLWQINGVAWQGGEGHKHNAPPLAKLKEGNSYIFVLRNMTQYQHPIHLHGMAFKVLDSDRRDIIPYFTDTYLLGKNETARVALVADNPGLWMFHCHVIDHMETGLMGTIAVGEAWCG train_WT_idx001039 train +nadh COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O MTFTRRQVLGGIAGLAVLGLGAGGARLWLARPEVAAEHDYELIAAPLDLELVSGHKTPGLGYGGQAPGVEIRARQGDWLRVRFTNKLDEPTTIHWHGIRLPIEMDGVPYISQPPVQPGESFVYQFKTPDAGSYWYHPHLMSSEQLGRGLVGPLIIDEREPSEFTREKILCLKTWHVDEEGNFTPFSVPREAAREGTRGRLSTINGERTPVIELPAGEIVRVRILNVDNTVTYRLNLPGAEAKIYAIDGHPVEPRDFGKGPNDQYWIGPGMRLELGIRGPAEGAELSLRNGPVRLATIRGVANTKAPTAQWPAPLPHNPVAEPDLKNAETINFKFEWVGAISDYSKGQSVPSLWQINGVAWQGGEGHKHNAPPLAKLKEGNSYIFVLRNMTQYQHPIHLHGMAFKVLDSDRRDIIPYFTDTYLLGKNETARVALVADNPGLWMFHCHVIDHMETGLMGTIAVGEAWCG train_WT_idx001040 train +nadp+ CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MTFTRRQVLGGIAGLAVLGLGAGGARLWLARPEVAAEHDYELIAAPLDLELVSGHKTPGLGYGGQAPGVEIRARQGDWLRVRFTNKLDEPTTIHWHGIRLPIEMDGVPYISQPPVQPGESFVYQFKTPDAGSYWYHPHLMSSEQLGRGLVGPLIIDEREPSEFTREKILCLKTWHVDEEGNFTPFSVPREAAREGTRGRLSTINGERTPVIELPAGEIVRVRILNVDNTVTYRLNLPGAEAKIYAIDGHPVEPRDFGKGPNDQYWIGPGMRLELGIRGPAEGAELSLRNGPVRLATIRGVANTKAPTAQWPAPLPHNPVAEPDLKNAETINFKFEWVGAISDYSKGQSVPSLWQINGVAWQGGEGHKHNAPPLAKLKEGNSYIFVLRNMTQYQHPIHLHGMAFKVLDSDRRDIIPYFTDTYLLGKNETARVALVADNPGLWMFHCHVIDHMETGLMGTIAVGEAWCG train_WT_idx001041 train +nadp+ CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MNLEKFVDELPIPEVAEPVKKNPRQTYYEIAMEEVFLKVHRDLPPTKLWTYNGSLPGPTIHANRNEKVKVKWMNKLPLKHFLPVDHTIHEGHHDEPEVKTVVHLHGGVTPASSDGYPEAWFSRDFEATGPFFEREVYEYPNHQQACTLWYHDHAMALTRLNVYAGLAGFYLISDAFEKSLELPKDDYDIPLMIMDRTFQEDGSLFYPSRPNDTPEDSDIPDPSIVPFFCGETILVNGKVWPYLEVEPRKYRFRILNASNTRTYELHLDNDATIMQIGSDGGFLPRPVRHQSFSIAPAERFDVIIDFSAYENKTITLKNTAGCGQDVNPETDANIMQFKVTRPLKGRVPKTLRPIFKPLPPLRPSRADRERTLTLTGTQDKYGRPILLLDNHFWNDPVTENPRLGSLEVWSIVNPTRGTHPIHLHLVQFRVIDRRPFDTEVYQSTGEIVYTGPNEAPPLHEQGYKDTIQAHAGEVIRIVARFVPYTGRYVWHCHILEHEDYDMMRPMDIIQ train_WT_idx001042 train +nad+ COc1ccccc1O MNLEKFVDELPIPEVAEPVKKNPRQTYYEIAMEEVFLKVHRDLPPTKLWTYNGSLPGPTIHANRNEKVKVKWMNKLPLKHFLPVDHTIHEGHHDEPEVKTVVHLHGGVTPASSDGYPEAWFSRDFEATGPFFEREVYEYPNHQQACTLWYHDHAMALTRLNVYAGLAGFYLISDAFEKSLELPKDDYDIPLMIMDRTFQEDGSLFYPSRPNDTPEDSDIPDPSIVPFFCGETILVNGKVWPYLEVEPRKYRFRILNASNTRTYELHLDNDATIMQIGSDGGFLPRPVRHQSFSIAPAERFDVIIDFSAYENKTITLKNTAGCGQDVNPETDANIMQFKVTRPLKGRVPKTLRPIFKPLPPLRPSRADRERTLTLTGTQDKYGRPILLLDNHFWNDPVTENPRLGSLEVWSIVNPTRGTHPIHLHLVQFRVIDRRPFDTEVYQSTGEIVYTGPNEAPPLHEQGYKDTIQAHAGEVIRIVARFVPYTGRYVWHCHILEHEDYDMMRPMDIIQ train_WT_idx001043 train +menadiol COc1ccccc1O MTLLRTPLPVPHGFTTREGGVSEGPFRSLNLSAATGDDPERVAENQRRVLAAFGHPPVAGLRQVHGTEVHPVEGPGLWEGDGLLTRTPGLLLRVGVADCYPLLLYHPKGAVGALHAGWRGVVGGILPKALERLEAVYRLDPTEVHLAIGPGIGGACYQVGEEVVARFAEAGLFTFREDPAAPGKYLLDLEKALLLQARRAGLREERIYRVGLCTHCAPNLFSHRRDRGRTGRMWGLVMLPPR train_WT_idx001045 train +menadiol Cc1ccc(O)c(O)c1 MTLLRTPLPVPHGFTTREGGVSEGPFRSLNLSAATGDDPERVAENQRRVLAAFGHPPVAGLRQVHGTEVHPVEGPGLWEGDGLLTRTPGLLLRVGVADCYPLLLYHPKGAVGALHAGWRGVVGGILPKALERLEAVYRLDPTEVHLAIGPGIGGACYQVGEEVVARFAEAGLFTFREDPAAPGKYLLDLEKALLLQARRAGLREERIYRVGLCTHCAPNLFSHRRDRGRTGRMWGLVMLPPR train_WT_idx001046 train +menadiol Oc1cccc(O)c1O MTLLRTPLPVPHGFTTREGGVSEGPFRSLNLSAATGDDPERVAENQRRVLAAFGHPPVAGLRQVHGTEVHPVEGPGLWEGDGLLTRTPGLLLRVGVADCYPLLLYHPKGAVGALHAGWRGVVGGILPKALERLEAVYRLDPTEVHLAIGPGIGGACYQVGEEVVARFAEAGLFTFREDPAAPGKYLLDLEKALLLQARRAGLREERIYRVGLCTHCAPNLFSHRRDRGRTGRMWGLVMLPPR train_WT_idx001047 train +menadiol COc1cccc(OC)c1O MGALDRRGFNRRVLLGGAAVATSLSLAPEARSDAGPAQAAPGGEVRRIKLYAERLADGQMGYGLEKGRATIPGPLIELNEGDTLHIEFENTMDVRASLHVHGLDYEVSSDGTTLNKSDVEPGGTRTYTWRTHAPGRRSDGTWRAGSAGYWHYHDHVVGTEHGTGGIRKGLYGPVIVRRKGDVLPDATHTIVFNDMLINNRPAHSGPNFEATVGDRVEFVMITHGEYYHTFHMHGHRWADNRTGMLTGPDDPSQVVDNKIVGPADSFGFQVIAGEGVGAGAWMYHCHVQSHSDMGMVGLFLVKKTDGTIPGYEPHEHSGQRAEHHH train_WT_idx001049 train +daunorubicin CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MGALDRRGFNRRVLLGGAAVATSLSLAPEARSDAGPAQAAPGGEVRRIKLYAERLADGQMGYGLEKGRATIPGPLIELNEGDTLHIEFENTMDVRASLHVHGLDYEVSSDGTTLNKSDVEPGGTRTYTWRTHAPGRRSDGTWRAGSAGYWHYHDHVVGTEHGTGGIRKGLYGPVIVRRKGDVLPDATHTIVFNDMLINNRPAHSGPNFEATVGDRVEFVMITHGEYYHTFHMHGHRWADNRTGMLTGPDDPSQVVDNKIVGPADSFGFQVIAGEGVGAGAWMYHCHVQSHSDMGMVGLFLVKKTDGTIPGYEPHEHSGQRAEHHH train_WT_idx001050 train +daunorubicin CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MKLEKFVDRLPIPQVLQPQSKSKEMTYYEVTMKEFQQQLHRDLPPTRLFGYNGVYPGPTFEVQKHEKVAVKWLNKLPDRHFLPVDHTLHDDGHHEHEVKTVVHLHGGCTPADSDGYPEAWYTKDFHAKGPFFEREVYEYPNEQDATALWYHDHAMAITRLNVYAGLVGLYFIRDREERSLNLPKGEYEIPLLIQDKSFHEDGSLFYPRQPDNPSPDLPDPSIVPAFCGDTILVNGKVWPFAELEPRKYRFRILNASNTRIFELYFDHDITCHQIGTDGGLLQHPVKVNELVIAPAERCDIIVDFSRAEGKTVTLKNRIGCGGQDADPDTDADIMQFRISKPLKQKDTSSLPRILRKRPFYRRHKINALRNLSLGAAVDQYGRPVLLLNNTKWHEPVTETPALGSTEIWSIINAGRAIHPIHLHLVQFMILDHRPFDIERYQENGELVFTGPAVPPAPNEKGLKDTVKVPPGSVTRIIATFAPYSGRYVWHCHILEHEDYDMMRPLEVTDVRHQ train_WT_idx001051 train +daunorubicin COc1cccc(OC)c1O MTDIIERLTDSDGKPEEEQLGTGELTPYTAPLPVPPVLRPASDDVLHETEIALRPAWVRLHPQLPPTLMWGYDGQVPGPTIEVRRGQRVRIAWTNRIPKDSEYPVTSVEVPLRTDGRPQSTTEPGREGVEPNKDVAALPAWSVTHLHGAQTGGGNDGWADNAVGFGDAQLSEYPNDHQAVQWWYHDHAMNITRWNVMTGLYGTYLVRDDEEDALHLPCGEREIPLLLADRNLDTDEDGRLNGRLLHKTLIVQQQNPETGKPVSIPFSGPYNTVNGRIWPYADVDDAWYRFRLVNASNARIYDLVLVDEDDNPVPGIVHQIGSDGGLLPRPVPVDFDGALPTLTAAPAERFDLLVDFRGLAGRRLRLVNKGRNQPPGVSDPAGDVRYPAVMEFRVRESCETDTFELPEVLSGSFRRLTHDIEHGHRLIVLTPPATKGGGGHPEIWEMTEVQNPGDIQVPTEGVIQVTGADGKTKTYRRTARTFNDGLGFTIAEGSHEQWSFLNLAPIVHPMHIHLADFQLLGRDAYDVSGFDPAIGGTRSPIRHDAGTTIPLAPNELGHKDVFRVPGNQILRVMGKFDGAYGRFMYHCHLLEHEDMGMMRPFVVMPPEALKFDHGAGHGGHDGHGAGHTG train_WT_idx001053 train +daunorubicin CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MNLEKFVDELPIPEVAEPVKKNPRQTYYEIAMEEVFLKVHRGLPPTKLWTYNGSLPGPTIKANRNEKVKVKWMNKLPLKHFLPVDHTIHAGHHDEPEVKTVVHLHGGVTPASSDGYPEAWFSRDFEATGPFFEREVYEYPNHQQACTLWYHDHAMALTRLNVYAGLAGFYLISDAFEKSLELPKDEYDIPLMIMDRTFQEDGALFYPSRPNNTPEESDLPDPSIVPFFCGETILVNGKVWPYLEVEPRKYRFRILNASNTRTYELHLDNDATILQIGSDGGFLPRPVQHQSFSIAPAERFDVIIDFSAYENKTIVLKNTAGCGQEVNPETDANIMQFKVTRPLKGRAAKTLRPIFKPLPPLRPSRADNERTLTLTGTQDKYGRPILLLDNRFWNDPVTENPRLGSVEVWNIVNPTRGTHPIHLHLVQFRVIDRRPFDTDIYQSTGEIVYTGPNEAPPLHEQGYKDTIQAHAGEVIRIIARFVPYSGRYVWHCHILEHEDYDMMRPMDII train_WT_idx001054 train +daunorubicin COc1cccc(OC)c1O MNRISRRTILFGLAAAPLGLAVGCGPDPAAKSATLAEAGTSRPLPIPPLAESTVDDAGVRHFTLRAGAGTTEIVAGKLTDTWGFNGSILGPTVRAERGESVAFTIDNTLAEPTTVHWHGMHLPARYDGGPHQTIEAGGRWEPAWTIGQPASTLWYHPHPHGSTERHVQRGLAGLFLIDDADTRALDIPKTYGVDDVPLIIQDRRFLADGSFDESDPTDIGLLGDTIVTNGISDAYLDVTTGVVRLRILNGSSGRLYNLGFPDDRTFDLIATDCGLLESPIAIKRIQLSPGERAEIVVRVDPGATTTLVSFPIEDGGGVSSSDAENFGMNDRFDIIELRGVASRASRSTLPAQLAALPRLDPSKASVSRTFDLQWYMINGQRMDMNRIDFEAEVGATEVWTITNKDNWPHNFHVHDVQFQILDVDGRTPPPHLRGLKDTVYTPPGSRVRVALQWSEYTDPTFPYMFHCHLLMHEDQGMMGQFLVLEPGQKAAPMQMDMPMDMPMPGSHSGH train_WT_idx001055 train +daunorubicin CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MQRRDFLKYSVALGVASALPLWSRAVFAAERPTLPIPDLLTTDARNRIQLTIGAGQSTFGGKTATTWGYNGNLLGPAVKLQRGKAVTVDIYNQLTEETTLHWHGLEVPGEVDGGPQGIIPPGGKRSVTLNVDQPAATCWFHPHQHGKTGRQVAMGLAGLVVIEDDEILKLMLPKQWGIDDVPVIVQDKKFSADGQIDYQLDVMTAAVGWFGDTLLTNGAIYPQHAAPRGWLRLRLLNGCNARSLNFATSDNRPLYVIASDGGLLPEPVKVSELPVLMGERFEVLVEVNDNKPFDLVTLPVSQMGMAIAPFDKPHPVMRIQPIAISASGALPDTLSSLPALPSLEGLTVRKLQLSMDPMLDMMGMQMLMEKYGDQAMAGMDHSQMMGHMGHGNMNHMNHGGKFDFHHANKINGQAFDMNKPMFAAAKGQYERWVISGVGDMMLHPFHIHGTQFRILSENGKPPAAHRAGWKDTVKVEGNVSEVLVKFNHDAPKEHAYMAHCHLLEHEDTGMMLGFTV train_WT_idx001057 train +daunorubicin CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MNRISRRTILFGLAAAPLGLAVGCGPDPAAKSATLAEAGTSRPLPIPPLAESTVDDAGVRHFTLRAGAGTTEIVAGKLTDTWGFNGSILGPTVRAERGESVAFTIDNTLAEPTTVHWHGMHLPARYDGGPHQTIEAGGRWEPAWTIGQPASTLWYHPHPHGSTERHVQRGLAGLFLIDDADTRALDIPKTYGVDDVPLIIQDRRFLADGSFDESDPTDIGLLGDTIVTNGISDAYLDVTTGVVRLRILNGSSGRLYNLGFPDDRTFDLIATDCGLLESPIAIKRIQLSPGERAEIVVRVDPGATTTLVSFPIEDGGGVSSSDAENFGMNDRFDIIELRGVASRASRSTLPAQLAALPRLDPSKASVSRTFDLQWYMINGQRMDMNRIDFEAEVGATEVWTITNKDNWPHNFHVHDVQFQILDVDGRTPPPHLRGLKDTVYTPPGSRVRVALQWSEYTDPTFPYMFHCHLLMHEDQGMMGQFLVLEPGQKAAPMQMDMPMDMPMPGSHSGH train_WT_idx001058 train +daunorubicin CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MGSNGTAGDYVSPLGIGESESLAFFEFTATVPGTYWYHSHQKSAEQVDKGLYGTLIVEPKNEEKVDRDYTLVFDEWMSDPDAESHMDMNMSSMNHSHMGHGNSSDGQQMDMSSMGHNMNMYDIFTINGKSGAAVQPFSLSSHHTLALQSLLSVFLR train_WT_idx001059 train +daunorubicin [Co+2] MGSNGTAGDYVSPLGIGESESLAFFEFTATVPGTYWYHSHQKSAEQVDKGLYGTLIVEPKNEEKVDRDYTLVFDEWMSDPDAESHMDMNMSSMNHSHMGHGNSSDGQQMDMSSMGHNMNMYDIFTINGKSGAAVQPFSLSSHHTLALQSLLSVFLR train_WT_idx001060 train +daunorubicin COc1cccc(OC)c1O MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEESEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGEFIQVGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPEYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTGAPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEEGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDRHK train_WT_idx001061 train +4-benzoylpyridine COC(=O)c1cc(OC)c(O)c(OC)c1 MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDPHK train_WT_idx001063 train +4-benzoylpyridine COc1ccccc1O MFPGARILATLTLALHLLHGAHAAIGPAGNMYIVNEDVSPDGFARSAVVARSVPATDPTPATASIPGVLVQGNKGDNFQLNVVNQLSDTTMLKTTSIHWHGFFQAGSSWADGPAFVTQCPVASGDSFLYNFNVPDQAGTFWYHSHLSTQYCDGLRGPFVVYDPSDPHLSLYDIDNADTVITLEDWYHIVAPQNAAIPTPDSTLINGKGRYAGGPTSPLAIINVESNKRYRFRLVSMSCDPNFTFSIDGHSLLVIEADAVNIVPITVDSIQIFAGQRYSFVLTANQAVDNYWIRANPNLGSTGFVGGINSAILRYAGATEDDPTTTSSTSTPLLETNLVPLENPGAPGPPVPGGADININLAMAFDFTTFELTINGVPFLPPTAPVLLQILSGASTAASLLPSGSIYELEANKVVEISMPALAVGGPHPFHLHGHTFDVIRSAGSTTYNFDTPARRDVVNTGTGANDNVTIRFVTDNPGPWFLHCHIDWHLEIGLAVVFAEDVTSISAPPAAWDDLCPIYNALSDNDKGGIVPS train_WT_idx001064 train +4-benzoylpyridine COc1cccc(OC)c1O MAVAFVALVSLALALVRVEASIGPRGTLNIANKVIQPDGFYRSTVLAGGSYPGPLIKGKTGDRFQINVVNKLADTSMPVDTSIHWHGLFVKGHNWADGPAMVTQCPIVPGHSFLYDFEVPDQAGTFWYHSHLGTQYCDGLRGPLVVYSKNDPHKRLYDVDDESTVLTVGDWYHAPSLSLTGVPHPDSTLFNGLGRSLNGPASPLYVMNVVKGKRYRIRLINTSCDSNYQFSIDGHTFTVIEADGENTQPLQVDQVQIFAGQRYSLVLNANQAVGNYWIRANPNSGDPGFENQMNSAILRYKGARSIDPTTPEQNATNPLHEYNLRPLIKKPAPGKPFPGGADHNINLNFAFDPATALFTANNHTFVPPTVPVLLQILSGTRDAHDLAPAGSIYDIKLGDVVEITMPALVFAGPHPIHLHGHTFAVVRSAGSSTYNYENPVRRDVVSIGDDPTDNVTIRFVADNAGPWFLHCHIDWHLDLGFAVVFAEGVNQTAAANPVPEAWNNLCPIYNSSNPSKLLMGTNAIGRLPAPLKA train_WT_idx001065 train +adriamycin COc1cccc(OC)c1O MFPGARILATLTLALHLLHGAHAAIGPAGNMYIVNEDVSPDGFARSAVVARSVPATDPTPATASIPGVLVQGNKGDNFQLNVVNQLSDTTMLKTTSIHWHGFFQAGSSWADGPAFVTQCPVASGDSFLYNFNVPDQAGTFWYHSHLSTQYCDGLRGPFVVYDPSDPHLSLYDIDNADTVITLEDWYHIVAPQNAAIPTPDSTLINGKGRYAGGPTSPLAIINVESNKRYRFRLVSMSCDPNFTFSIDGHSLLVIEADAVNIVPITVDSIQIFAGQRYSFVLTANQAVDNYWIRANPNLGSTGFVGGINSAILRYAGATEDDPTTTSSTSTPLLETNLVPLENPGAPGPPVPGGADININLAMAFDFTTFELTINGVPFLPPTAPVLLQILSGASTAASLLPSGSIYELEANKVVEISMPALAVGGPHPFHLHGHTFDVIRSAGSTTYNFDTPARRDVVNTGTGANDNVTIRFVTDNPGPWFLHCHIDWHLEIGLAVVFAEDVTSISAPPAAWDDLCPIYNALSDNDKGGIVPS train_WT_idx001067 train +nadph COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O MFPGARILATLTLALHLLHGAHAAIGPAGNMYIVNEDVSPDGFARSAVVARSVPATDPTPATASIPGVLVQGNKGDNFQLNVVNQLSDTTMLKTTSIHWHGFFQAGSSWADGPAFVTQCPVASGDSFLYNFNVPDQAGTFWYHSHLSTQYCDGLRGPFVVYDPSDPHLSLYDIDNADTVITLEDWYHIVAPQNAAIPTPDSTLINGKGRYAGGPTSPLAIINVESNKRYRFRLVSMSCDPNFTFSIDGHSLLVIEADAVNIVPITVDSIQIFAGQRYSFVLTANQAVDNYWIRANPNLGSTGFVGGINSAILRYAGATEDDPTTTSSTSTPLLETNLVPLENPGAPGPPVPGGADININLAMAFDFTTFELTINGVPFLPPTAPVLLQILSGASTAASLLPSGSIYELEANKVVEISMPALAVGGPHPFHLHGHTFDVIRSAGSTTYNFDTPARRDVVNTGTGANDNVTIRFVTDNPGPWFLHCHIDWHLEIGLAVVFAEDVTSISAPPAAWDDLCPIYNALSDNDKGGIVPS train_WT_idx001068 train +nadph COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O MGRLQRFSAFVPLTLSFISQASAAIGPVTDLTISDADISPDGFTRAAVVMNDQFPGPLIAGNKGDNFQINVIDNLSNSTMLTSTTIHWHGFFQKGTNWADGAAFVNQCPISAGNSFLYDFTATDQAGTFWYHSHLSTQYCDGLRGPMVVYDPDDPHASLYDVDDDSTVITLSDWYHTAARLGARFPAGADSTLINGLGRAAGGDADAALAVFNVTQGSRYRFRLVSLSCDPNFNFTIQDHNMTIIEVDGVNVEPVTVDSIQIFAGQRYSFVLTADQDIGNYWIQAVPNTGTVTTDGGVNSAILRYDTADPIEPDAADPTSSIPLVETDLVPLENLAAPGDPTVGGVDLAMNLEFDFNGTWFFINGEPFVPPSVPVLLQIMSGAQSAADLLPSGSVYTLPANSTIEISFPMNTTAAPGAPHPFHLHGHTFYVVRSAGSTEYNYVNPPQRDTVSTGTDGDNVTIRFTTNNPGPWFLHCHIDFHLDAGFAIVLSEDTPDAASANTPSSAWDDLCPTYNTDYPDGLGR train_WT_idx001069 train +9,10-phenanthroquinone O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12 MDRRGFNRRVLLGGAAAATSLSIAPEVAGAAPAAKGITARTAPAGGEVRHLKMYAEKLADGQMGYGFEKGKASVPGPLIEVNEGDTLHIEFTNTMDVRASLHVHGLDYEISSDGTAMNKSDVEPGGTRTYTWRTHKPGRRDDGTWRPGSAGYWHYHDHVVGTEHGTGGIRNGLYGPVIVRRKGDVLPDATHTIVFNDMTINNRKPHTGPDFEATVGDRVEIVMITHGEYYHTFHMHGHRWADNRTGILTGPDDPSRVIDNKITGPADSFGFQIIAGEGVGAGAWMYHCHVQSHSDMGMVGLFLVKKPDGTIPGYEPHEHGGATAKSGESGEPTGGAAAHEHEH train_WT_idx001072 train +nadph O=O MSRFQSLLTFINISLVAVAHAAVGPVADLTITDAAVSPDGFSRQAVVVNGVTPGPLVAGNIGDRFQLNVIDNLTNHTMLKSTSIHWHGFFQHGTNWADGPAFINQCPISPGHSFLYDFQVPDQAGTFWYHSHLSTQYCDGLRGPFVVYDPNDPHASRYDVDNDDTVITLADWYHTAAKLGPRFPGGADATLINGKGRAPSDSPAELSVIKVTKGKRYRFRLVSLSCNPNHTFSIDGHNLTIIEVDSVNSQPLEVDSIQIFAAQRYSFVLDANQAVDNYWIRANPNFGNVGFDGGINSAILRYDGAPAVEPTTNQTTSVKPLNEVDLHPLVSTPVPGSPSSGGVDKAINMAFNFNGSNFFINGASFVPPTVPVLLQILSGAQTAQDLLPSGSVYVLPSNASIEISFPATAAAPGAPHPFHLHGHTFAVVRSAGSTVYNYDNPIFRDVVSTGTPAAGDNVTIRFDTNNPGPWFLHCHIDFHLEGGFAVVMAEDTPDVKAVNPVPQAWSDLCPTYDALDPNDQ train_WT_idx001077 train +coniferaldehyde COc1ccccc1O MSRFQSLLTFINISLVAVAHAAVGPVADLTITDAAVSPDGFSRQAVVVNGVTPGPLVAGNIGDRFQLNVIDNLTNHTMLKSTSIHWHGFFQHGTNWADGPAFINQCPISPGHSFLYDFQVPDQAGTFWYHSHLSTQYCDGLRGPFVVYDPNDPHASRYDVDNDDTVITLADWYHTAAKLGPRFPGGADATLINGKGRAPSDSPAELSVIKVTKGKRYRFRLVSLSCNPNHTFSIDGHNLTIIEVDSVNSQPLEVDSIQIFAAQRYSFVLDANQAVDNYWIRANPNFGNVGFDGGINSAILRYDGAPAVEPTTNQTTSVKPLNEVDLHPLVSTPVPGSPSSGGVDKAINMAFNFNGSNFFINGASFVPPTVPVLLQILSGAQTAQDLLPSGSVYVLPSNASIEISFPATAAAPGAPHPFHLHGHTFAVVRSAGSTVYNYDNPIFRDVVSTGTPAAGDNVTIRFDTNNPGPWFLHCHIDFHLEGGFAVVMAEDTPDVKAVNPVPQAWSDLCPTYDALDPNDQ train_WT_idx001078 train +sinapoyl aldehyde COc1cccc(OC)c1O MQRRDFLKLTAAVSVASALPLWSRAVFAASRPALPIPTLLTADARNRIALTIQAGKTQFGALHATTWGYNGSLLGPALQLTQGKTITVDITNQLAEETTLHWHGLEVPGEVGGGPQGVIAPGATRTVSFTPTQRAATCWFHPHQHGTTGRQVAMGLAGLVLIEDEESGRLLLPKQWGIDDVPVIVQDKKFTAAGEIDYQLDVMSAAVGWFGDTLLTNGALYPEHAAPRGWLRLRLLNGCNARSLNFATSDKRPLYVVASDGGLLAEPVKVDELPVLMGERFEVLVDTSDGKPFDLVTLPVSQMGMAIAPFDKPQPVLRVQPLVIPASGKLLDTLATLPALPSLTGLTQRQLQLSMDPMLDRMGMQALMEKYGDQAMAGMDHGMMGHGGMGDMSNMHHGDMSDMSNMNHGAGRDHDMSSGKGFDFHNANRINGKAFDMNVPMFAAARGQYERWVISGKGDMMLHPFHIHGTQFRILSENGKPPAAHRSGWKDTVRVEGDVSEVLVKFDHPAPKEFAYMAHCHLLEHEDTGMMLGFTV train_WT_idx001079 train +sinapyl alcohol [Cu+2] MQRRDFLKLTAAVSVASALPLWSRAVFAASRPALPIPTLLTADARNRIALTIQAGKTQFGALHATTWGYNGSLLGPALQLTQGKTITVDITNQLAEETTLHWHGLEVPGEVGGGPQGVIAPGATRTVSFTPTQRAATCWFHPHQHGTTGRQVAMGLAGLVLIEDEESGRLLLPKQWGIDDVPVIVQDKKFTAAGEIDYQLDVMSAAVGWFGDTLLTNGALYPEHAAPRGWLRLRLLNGCNARSLNFATSDKRPLYVVASDGGLLAEPVKVDELPVLMGERFEVLVDTSDGKPFDLVTLPVSQMGMAIAPFDKPQPVLRVQPLVIPASGKLLDTLATLPALPSLTGLTQRQLQLSMDPMLDRMGMQALMEKYGDQAMAGMDHGMMGHGGMGDMSNMHHGDMSDMSNMNHGAGRDHDMSSGKGFDFHNANRINGKAFDMNVPMFAAARGQYERWVISGKGDMMLHPFHIHGTQFRILSENGKPPAAHRSGWKDTVRVEGDVSEVLVKFDHPAPKEFAYMAHCHLLEHEDTGMMLGFTV train_WT_idx001080 train +nadph CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MDRRSFNRRVLLGGATVATSLSLTSVPEVAGAAAPARTAPAGGEVRHLKLYIEKLADGQLGYGFEKGRATIPGPLIELNEGDTAHIEVENTLDVPASLHVHGLDYEITSDGTKLNRSDVEPGGTRTYTWRTHAPGRRADGTWRAGSAGYWHYHDHVVGTEHGTGGIRKGLYGPVVVRRKGDVLPDATHTIVFNDMLINNQPAHSGPNFEATVGDRVEFVMITHGEYYHTFHMHGHRWADNRTGLLTGPDDPSQVIDNKIVGPADSFGFQVIAGEGVGAGAWMYHCHVQSHSDMGMVGLFLVKKKDGTIPGHEH train_WT_idx001081 train +nadph COc1cccc(OC)c1O MDRRSFNRRVLLGGATVATSLSLTSVPEVAGAAAPARTAPAGGEVRHLKLYIEKLADGQLGYGFEKGRATIPGPLIELNEGDTAHIEVENTLDVPASLHVHGLDYEITSDGTKLNRSDVEPGGTRTYTWRTHAPGRRADGTWRAGSAGYWHYHDHVVGTEHGTGGIRKGLYGPVVVRRKGDVLPDATHTIVFNDMLINNQPAHSGPNFEATVGDRVEFVMITHGEYYHTFHMHGHRWADNRTGLLTGPDDPSQVIDNKIVGPADSFGFQVIAGEGVGAGAWMYHCHVQSHSDMGMVGLFLVKKKDGTIPGHEH train_WT_idx001082 train +5-hydroxyconiferaldehyde CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MTSSFSRRQFLLGGLVLAGTGAVAACTSDPGPAASAPGPSLRPTPTPTALGEPTVRRTLTARPLSLDIGGIEAKTWGYVSDTGDAAIEATAGDVLQVDITNELPESTSIHWHGIALHNAADGVPGMTQDPIEPGESFSYVFEVPHGGTYFYHSHTGLQLDRGLHAPLIIRDPQDAEDQDVEWTIVLDDWVDGIQGTPDDELDKLTGMGSGDHNGRMGMGGHGQMMHGTPDRVLGGDVGDVMYPHYLINGRIPRAHRTFEARPGDKARLRFINSGGDTIFKVALGGHRMTVTHTDGFPVQPWETESIYLSMGERVDVEVILGDGIFPLTALAVGKDDRAFAVIRTAGGQAPRPDVDFPELSSTGLLLSSLKPADRALLPEGTPDREVSIDLGGQMMPYEWSILTDGQSSSATVQEGQRLRMVMRNRTMMPHPMHIHGHTWALPGSGGLRKDTVLLRHGETMIADLIADNPGEWAFHCHNAYHMETGMVSSLRYE train_WT_idx001083 train +4-hydroxycinnamyl aldehyde [Cu+2] MNRRDFLVTTSAATLFPRIALASAPVELVAQPVNAQILPEGEPATPMLGFNGGTPGPVLRARQGEVFDIRFQNQIGEGSAVHWHGLRIDNAMDGVPGMTQDVVEAGGEFEYSFRAPDAGTFWYHSHNRSWEQVAKGLYGPLIVEEPTPPDVDHDLIIMIDDWRITENGVLADGFENMRDQAHQGRLGNFARALVEPVTPVRRGDRVRLRLINVATDRIFPVELEGVEGKVVALDGMPIVDPQEFSGLILAPAQRADIIADVITDAPIGFVFPTRDGPYLLGEIPVKGANTTRQPSEIPALPPNEVTSPDMGSAVSLTLTMEGGAMSRRMMQGMMGGDIWAFNGQSGLTDTPLHSFERGQTARIRLVNDTRFPHGIHLHGHHFFEVGADGNLGALRDTTLVDAGETRDIVCVFDNPGNWLLHCHMLGHQAAGMKTWVEVA train_WT_idx001084 train +caffeic aldehyde COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O MNTDRRTLLKLTAGLLLSPLARGQASFPEPPVLKSREGLLEVRLKAAPTPVTVAGREARLWTYGGSFPGPTLRVRPGDTVRLELENLLPESTNLHWHGLPISPKVDDPFLEIPPRETWSYVFTVPQDLAGTFWYHPHLHGRVAPQLFAGLAGAIVVESPVDGIPELREAEEHLLVLKDLELASGRPAAHTPMDWINGKEGNLLLVNGASRPTLRASKATLRLRLLNASNARYYRLQLEGHPLYLIASDGGFLEEPYEVPELLLAPGERAEVLVRFQKEGAFRLLALPYDRGVHMMGGMEHMGHGGMAMGTSQRPQTLLTLVAPPRPKPLPLPKALAKLPALSPNQARVTRRITFTEDMMAGRFFINGKTFDHRRVDFRGRVGDLEVWELENQGDMDHPFHLHTHPFQVLSVNGKAFPYRALKDVVNLKAKEVVRLLVPLKDLPGKTVFHCHIVEHEDRGMMGVLEVG train_WT_idx001085 train +coniferaldehyde COc1ccccc1O MNTDRRTLLKLTAGLLLSPLARGQASFPEPPVLKSREGLLEVRLKAAPTPVTVAGREARLWTYGGSFPGPTLRVRPGDTVRLELENLLPESTNLHWHGLPISPKVDDPFLEIPPRETWSYVFTVPQDLAGTFWYHPHLHGRVAPQLFAGLAGAIVVESPVDGIPELREAEEHLLVLKDLELASGRPAAHTPMDWINGKEGNLLLVNGASRPTLRASKATLRLRLLNASNARYYRLQLEGHPLYLIASDGGFLEEPYEVPELLLAPGERAEVLVRFQKEGAFRLLALPYDRGVHMMGGMEHMGHGGMAMGTSQRPQTLLTLVAPPRPKPLPLPKALAKLPALSPNQARVTRRITFTEDMMAGRFFINGKTFDHRRVDFRGRVGDLEVWELENQGDMDHPFHLHTHPFQVLSVNGKAFPYRALKDVVNLKAKEVVRLLVPLKDLPGKTVFHCHIVEHEDRGMMGVLEVG train_WT_idx001086 train +nadph COc1cccc(OC)c1O MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGEFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTEAPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDPHK train_WT_idx001088 train +caffeic aldehyde Nc1cccc2cccc(N)c12 MSGARLSRRRFMKMGAIGAGGLLLACCGTCCGVARLADRFFDVGLTGTRLQSRIPLPREFENPLPIPPVLRPVRRDSDTDYYRVVQMPASVEILPGSRTEIWGYNGMFPGPTIRATSGRKVVVTHQNRLPIPTVVHLHGGKTPPEHDGYPTDLVLPSGQSHIHQLEGHSLRVIGHGEYSYEYPNQQPAATLWYHDHRMDFTGPQVYRGLAGFYLLTDDQERSLPLPSEDRDIPLMICDRSFDEDGSLMYPSVDPSLMGQPGVVNEYMDGVLGDVILVNGVPWPYMNVSRVRYRFRVLNASNARRYRLVLDPPPPEGYSFTQIGSDVGLLESPVRLHKLEIAPAERYDLIVDFSAYQSGDVITLRNELGNGKTALVMQFRVSGKADEYSQIPSRLSEIERLAASDALVRRRFVFARGVARNSSHTSVAPVAMWTINGQPFDPMRIDADVELGATEIWRITTNVHHPVHLHLAHFQVLSRNGGPPGPYDAGWKDTVDMGQGDTVEILARFDGYKGKYVFHCHNLEHEDMAMMGNIRVS train_WT_idx001090 train +coniferaldehyde COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O MAKFQSLLTFITLSLVASVYASIGPVADLTISNGAVSPDGFSRQAILVNDVFPSPLITGNKGDRFQLNVIDNMTNHTMLKSTSIHWHGFFQHGTNWADGPAFVNQCPISTGHAFLYDFQVPDQAGTFWYHSHLSTQYCDGLRGPIVVYDPQDPHKSLYDVDDDSTVITLADWYHLAAKVGPAVPTADATLINGLGRSISTLNADLAVITVTKGKRYRFRLVSLSCDPNHTFSIDGHSLTVIEADSVNLKPQTVDSIQIFAAQRYSFVLNADQDVDNYWIRALPNSGTRNFDGGVNSAILRYDGAAPVEPTTTQTPSTQPLVESALTTLEGTAAPGNPTPGGVDLALNMAFGFAGGRFTINGASFTPPTVPVLLQILSGAQSAQDLLPSGSVYSLPANADIEISLPATSAAPGFPHPFHLHGHTFAVVRSAGSSTYNYANPVYRDVVSTGSPGDNVTIRFRTDNPGPWFLHCHIDFHLEAGFAVVMAEDIPDVAATNPVPQAWSDLCPTYDALSPDDQ train_WT_idx001091 train +nadph COc1ccccc1O MAKFQSLLTFITLSLVASVYASIGPVADLTISNGAVSPDGFSRQAILVNDVFPSPLITGNKGDRFQLNVIDNMTNHTMLKSTSIHWHGFFQHGTNWADGPAFVNQCPISTGHAFLYDFQVPDQAGTFWYHSHLSTQYCDGLRGPIVVYDPQDPHKSLYDVDDDSTVITLADWYHLAAKVGPAVPTADATLINGLGRSISTLNADLAVITVTKGKRYRFRLVSLSCDPNHTFSIDGHSLTVIEADSVNLKPQTVDSIQIFAAQRYSFVLNADQDVDNYWIRALPNSGTRNFDGGVNSAILRYDGAAPVEPTTTQTPSTQPLVESALTTLEGTAAPGNPTPGGVDLALNMAFGFAGGRFTINGASFTPPTVPVLLQILSGAQSAQDLLPSGSVYSLPANADIEISLPATSAAPGFPHPFHLHGHTFAVVRSAGSSTYNYANPVYRDVVSTGSPGDNVTIRFRTDNPGPWFLHCHIDFHLEAGFAVVMAEDIPDVAATNPVPQAWSDLCPTYDALSPDDQ train_WT_idx001092 train +pyridine-4-aldehyde CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MAKFQSLLTFITLSLVASVYASIGPVADLTISNGAVSPDGFSRQAILVNDVFPSPLITGNKGDRFQLNVIDNMTNHTMLKSTSIHWHGFFQHGTNWADGPAFVNQCPISTGHAFLYDFQVPDQAGTFWYHSHLSTQYCDGLRGPIVVYDPQDPHKSLYDVDDDSTVITLADWYHLAAKVGPAVPTADATLINGLGRSISTLNADLAVITVTKGKRYRFRLVSLSCDPNHTFSIDGHSLTVIEADSVNLKPQTVDSIQIFAAQRYSFVLNADQDVDNYWIRALPNSGTRNFDGGVNSAILRYDGAAPVEPTTTQTPSTQPLVESALTTLEGTAAPGNPTPGGVDLALNMAFGFAGGRFTINGASFTPPTVPVLLQILSGAQSAQDLLPSGSVYSLPANADIEISLPATSAAPGFPHPFHLHGHTFAVVRSAGSSTYNYANPVYRDVVSTGSPGDNVTIRFRTDNPGPWFLHCHIDFHLEAGFAVVMAEDIPDVAATNPVPQAWSDLCPTYDALSPDDQ train_WT_idx001093 train +nadph CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MKLTRRNTIKLLGAGLGSALVGAHWPGLAQGTLAFPEPKLLPLRRLESGLVEASLAARESNLSIGGKPVTLLTYGGMPGPTLRLREGETVRLQFTNHLTQVTNLHLHGLHVSPEVDDPLAQIQPGQSRMYEFTVPKGSAGTYWYHPHIHGRVAEQLYAGLLGLIVVEGPVDAIPELREAEEHVLVLKDFAFSGSRIAPFTPMDWMNGKEGDLLTVNAVIRPTLRAQRGTLRLRILNASNARYYRLALENHPLYLIATDGGFVEKPVELRELLLAPGERAEVLIRLTQAGSFRLQALPYDRGAMMMHGGGMGMMNHQGMGGMSHGGEQSTLAMQGMMMGMGPSRLETLLTIVAPPNPKPLPLPTSLATVERLDLTKVAATRRFELGERMMQAEFFINGRMFDPGRVDVRARRGTLEVWELINKTDMDHPFHLHTYPFQVLSINGRPQPYRAWKDTVNLKKNDVVRIAIPFRDFIGTTVYHCHIVEHEDRGMMGVLQVEAE train_WT_idx001094 train +nadph COc1cccc(OC)c1O MKLTRRNTIKLLGAGLGSALVGAHWPGLAQGTLAFPEPKLLPLRRLESGLVEASLAARESNLSIGGKPVTLLTYGGMPGPTLRLREGETVRLQFTNHLTQVTNLHLHGLHVSPEVDDPLAQIQPGQSRMYEFTVPKGSAGTYWYHPHIHGRVAEQLYAGLLGLIVVEGPVDAIPELREAEEHVLVLKDFAFSGSRIAPFTPMDWMNGKEGDLLTVNAVIRPTLRAQRGTLRLRILNASNARYYRLALENHPLYLIATDGGFVEKPVELRELLLAPGERAEVLIRLTQAGSFRLQALPYDRGAMMMHGGGMGMMNHQGMGGMSHGGEQSTLAMQGMMMGMGPSRLETLLTIVAPPNPKPLPLPTSLATVERLDLTKVAATRRFELGERMMQAEFFINGRMFDPGRVDVRARRGTLEVWELINKTDMDHPFHLHTYPFQVLSINGRPQPYRAWKDTVNLKKNDVVRIAIPFRDFIGTTVYHCHIVEHEDRGMMGVLQVEAE train_WT_idx001095 train +nadph COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O MQRRDFLKLTAAVGMASALPLWSRAVFAASRPALPIPSLLAADARNRIALRIQAGKTRFGALNATTWGYNGSLLGPALQLTQGKTVTVDITNQLAEETTLHRHGLEVPGEVDGGPQGVIAPGATRTVSFTPTQRAATCWFHPHQHGSTGRQVAMGLAGLVLIEDEESGRLLLPKQWGIDDVPVIVQDKKFTAAGEIDYQLDVMSAAVGWFGDTLLTNGALYPEHAAPRGWLRLRLLNGCNARSLNFATSDKRPLYVVASDGGLLAEPVKVDELPVLMGERFEVLVDTSDGKPFDLVTLPVSQMGMAVAPFDKPQPVLRVQPLVIPASGKLLDTLAALPALPSLTGLTQRQLQLSMDPMLDRMGLQALMEKYGDQAMAGMDHGMMGHGDMSDMGNMHHGDMSMNHGSGMEHGMSSGKGFDFHNANRINGKAFDMNEPMFAAARGQYERWVISGKGDMMLHPFHIHGTQFRILSENGKPPAAHRRGWKDTVRVEGDVSEVLVKFDHPAPKEFAYMAHCHLLEHEDTGMMLGFTV train_WT_idx001096 train +nadph CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MKLEKFVDRLPIPQVLQPQSKSKEMTYYEVTMKEFQQQLHRDLPPTRLFGYNGVYPGPTFEVQKHEKVAVKWLNKLPDRHFLPVDHTLHDDGHHEHEVKTVVHLHGGCTPADSDGYPEAWYTKDFHAKGPFFEREVYEYPNEQDATALWYHDHAMAITRLNVYAGLVGLYFIRDREERSLNLPKGEYEIPLLIQDKSFHEDGSLFYPRQPDNPSPDLPDPSIVPAFCGDTILVNGKVWPFAELEPRKYRFRILNASNTRIFELYFDHDITCHQIGTDGGLLQHPVKVNELVIAPAERCDIIVDFSRAEGKTVTLKKRIGCGGQDADPDTDADIMQFRISKPLKQKDTSSLPRILRKRPFYRRHKINALRNLSLGAAVDQYGRPVLLLNNTKWHEPVTETPALGSTEIWSIINAGRAIHPIHLHLVQFMILDHRPFDIERYQENGELVFTGPAVPPAPNEKGLKDTVKVPPGSVTRIIATFAPYSGRYVWHCHILEHEDYDMMRPLEVTDVRHQ train_WT_idx001098 train +nadph COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O MTGITRRRLLSLGAGAAFLTAIRPFDSIAQDAHMGHGAASSATATAGRPLPLPPLIEPDASGVVELKVQTGRHSFEEGSEAASAGINGAYLGPLVRLKNGETVTLSVENGMDEETTLHWHGLFVPSALDGGPHNLIAAGAEWKPKVTVNQPASFNWFHPHLHGNTARQAHMGIAGLMVVTDGKDAERGLPEDYGVDDIPLVLQDRRVIEGDKVYQPDIMDLMHGFRGDKLIVNGVVSPEARVPASIVRLRILNGANARNFHIRLSDNRPLLVIASDGGFIGKPEAVERLTISPGERYEVLVDFSKGEAADLLTYGDDSGGDDLHLMRFVVDSTLRGKITAVPDRLDGPDAADEKLSVKRRSFFFDERMAENMKLMMAKPSADPHAGHNMGNMDMSSMSSAMDHDMHGARTSADAGPALEALTSGVEMAIAGKPFDMDRIDVEAKLGSWEIWDLTTKEMPHPFHIHGASFRILSLNGKAPPAHQSGWKDTALIDGKAEILVHFDREGAKSHPFMFHCHVLEHEDVGMMAQFVTV train_WT_idx001100 train +nadph N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O YWHYHDHVVGTEHGTGGIHKGLYGPLIVRRKGDVLPDATHTIVFNDMIINNKPPHTSPNFEATVGDRVEFVMITHGEYYHTFHMHGHRWADNRTGMLTGPDDPSQVIDNKIIGPADSFGFQIIAGEHVGAGAWMYHCHVQSH train_WT_idx001101 train +4-carboxybenzaldehyde CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 YWHYHDHVVGTEHGTGGIHKGLYGPLIVRRKGDVLPDATHTIVFNDMIINNKPPHTSPNFEATVGDRVEFVMITHGEYYHTFHMHGHRWADNRTGMLTGPDDPSQVIDNKIIGPADSFGFQIIAGEHVGAGAWMYHCHVQSH train_WT_idx001102 train +d-glyceraldehyde COc1cccc(OC)c1O MTGITRRRLLSLGAGAAFLTAIRPFDSIAQDAHMGHGAASSATATAGRPLPLPPLIEPDASGVVKLKVQTGRHSFEEGSEAASAGINGAYLGPLVRLKNGETVTLSVENGMDEETTLHWHGLFVPSVLDGGPHNLIEAGAEWKPKVTVNQPASFNWFHPHLHGNTARQAHMGIAGLMVVTDGKDAERGLPEDYGVDDIPLVLQDRRVIEGDKVYQPDIMDLMHGFRGDKLIVNGVVSPEARVPVSIVRLRILNGANARNFHVRLSDNRPLLVIASDGGFIGKPEAVERLTISPGERYEVLVDFSKGEAADLLTYGDDSGGDDLHLMRFVVDSTLRGKITAVPDRLDGPDAADEKLSVKRRSFFFDERMAENMKLMMAKPPVDPHAGHNMGNMDMSSMSGAMDHDMHGARTSADAGPALEALTSGVEMAIAGKPFDMDRIDVEAKLGSWEIWDLTTKEMPHPFHIHGASFRILSLNGKAPPAHQSGWKDTALINGKAEILVHFDREGAKSHPFMFHCHVLEHEDVGMMAQFVTV train_WT_idx001103 train +d-glucuronate [Cu+2] MTGITRRRLLSLGAGAAFLTAIRPFDSIAQDAHMGHGAASSATATAGRPLPLPPLIEPDASGVVKLKVQTGRHSFEEGSEAASAGINGAYLGPLVRLKNGETVTLSVENGMDEETTLHWHGLFVPSVLDGGPHNLIEAGAEWKPKVTVNQPASFNWFHPHLHGNTARQAHMGIAGLMVVTDGKDAERGLPEDYGVDDIPLVLQDRRVIEGDKVYQPDIMDLMHGFRGDKLIVNGVVSPEARVPVSIVRLRILNGANARNFHVRLSDNRPLLVIASDGGFIGKPEAVERLTISPGERYEVLVDFSKGEAADLLTYGDDSGGDDLHLMRFVVDSTLRGKITAVPDRLDGPDAADEKLSVKRRSFFFDERMAENMKLMMAKPPVDPHAGHNMGNMDMSSMSGAMDHDMHGARTSADAGPALEALTSGVEMAIAGKPFDMDRIDVEAKLGSWEIWDLTTKEMPHPFHIHGASFRILSLNGKAPPAHQSGWKDTALINGKAEILVHFDREGAKSHPFMFHCHVLEHEDVGMMAQFVTV train_WT_idx001104 train +nadp+ [Cu+2] MQRRDFLKYSVALGVASALPLWSRAVFAAERPTLPIPDLLTTDARNRIQLTIGAGQSTFGGKTATTWGYNGNLLGPAVKLQRGKAVTVDIYNQLTEETTLHWHGLEVPGEVDGGPQGIIPPGGKRSVTLNVDQPAATCWFHPHQHGKTGRQVAMGLAGLVVIEDDEILKLMLPKQWGIDDVPVIVQDKKFSADGQIDYQLDVMTAAVGWFGDTLLTNGAIYPQHAAPRGWLRLRLLNGCNARSLNFATSDNRPLYVIASDGGLLPEPVKVSELPVLMGERFEVLVEVNDNKPFDLVTLPVSQMGMAIAPFDKPHPVMRIQPIAISASGALPDTLSSLPALPSLEGLTVRKLQLSMDPMLDMMGMQMLMEKYGDQAMAGMDHSQMMGHMGHGNMNHMNHGGKFDFHHANKINGQAFDMNKPMFAAAKGQYERWVISGVGDMMLHPFHIHGTQFRILSENGKPPAAHRAGWKDTVKVEGNVSEVLVKFNHDAPKEHAYMAHCHLLEHEDTGMMLGFTV train_WT_idx001105 train +nadp+ CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MQSKTTRRSFVKGLAATGLLGGLGMWRAPVWAVTSPGQPNVLTGTDFDLYIGELPVNITGTVRTAMAINGSIPGPILRWREGDTVTLRVRNRLQQDTSIHWHGIILPANMDGVPGLSFHGIAPDGMYEYKFKVQQNGTYWYHSHSGFQEQVGVYGALVIDAKEPEPFTYDRDYVVMLSDWTDEDPARVLSKLKKQSDYYNYHKRTVGDFVNDVSEMGWSAAVADRKMWAEMKMSPTDLADVSGYTYTYLMNGQAPDGNWTGVFKPGEKIRLRFINGSAMTYFDVRIPGLKMTVVAADGQHVKRVAVDEFRIAVAETYDVIVEPEDEQAYTIFAQSMDRTGYSRGTLAVREGMQAAVPAVDPRPLISMSDMGMDHGSMAGMDHGNMAGMDHSKMAGMDHGNMAGMDHSKMAGMDHGNMTGMDHSKMAGMDHGSMAGMDHSKMAEMDHGGMAGMDHSKMAGMDQGGMADMDHSKMAGMDQGGMADMDHSSMEGMGGAMQSHPASETNNPLVDMQTMSPTPKLDDPGIGLRNNGRRVLTYADLRSTFIDPDGREPGRTIELHLTGHMEKFAWSFDGVKFSDAEPLRLKYGERLRITLVNDTMMTHPIHLHGMWSDLEDEDGNFMVRKHTIDMPPGSKRSYRVTADALGRWAYHCHLLFHMEMGMFREVRVDE train_WT_idx001106 train +glyceraldehyde COc1cccc(OC)c1O MQSKTTRRSFVKGLAATGLLGGLGMWRAPVWAVTSPGQPNVLTGTDFDLYIGELPVNITGTVRTAMAINGSIPGPILRWREGDTVTLRVRNRLQQDTSIHWHGIILPANMDGVPGLSFHGIAPDGMYEYKFKVQQNGTYWYHSHSGFQEQVGVYGALVIDAKEPEPFTYDRDYVVMLSDWTDEDPARVLSKLKKQSDYYNYHKRTVGDFVNDVSEMGWSAAVADRKMWAEMKMSPTDLADVSGYTYTYLMNGQAPDGNWTGVFKPGEKIRLRFINGSAMTYFDVRIPGLKMTVVAADGQHVKRVAVDEFRIAVAETYDVIVEPEDEQAYTIFAQSMDRTGYSRGTLAVREGMQAAVPAVDPRPLISMSDMGMDHGSMAGMDHGNMAGMDHSKMAGMDHGNMAGMDHSKMAGMDHGNMTGMDHSKMAGMDHGSMAGMDHSKMAEMDHGGMAGMDHSKMAGMDQGGMADMDHSKMAGMDQGGMADMDHSSMEGMGGAMQSHPASETNNPLVDMQTMSPTPKLDDPGIGLRNNGRRVLTYADLRSTFIDPDGREPGRTIELHLTGHMEKFAWSFDGVKFSDAEPLRLKYGERLRITLVNDTMMTHPIHLHGMWSDLEDEDGNFMVRKHTIDMPPGSKRSYRVTADALGRWAYHCHLLFHMEMGMFREVRVDE train_WT_idx001107 train +glyceraldehyde COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O MQSKTTRRSFVKGLAATGLLGGLGMWRAPVWAVTSPGQPNVLTGTDFDLYIGELPVNITGTVRTAMAINGSIPGPILRWREGDTVTLRVRNRLQQDTSIHWHGIILPANMDGVPGLSFHGIAPDGMYEYKFKVQQNGTYWYHSHSGFQEQVGVYGALVIDAKEPEPFTYDRDYVVMLSDWTDEDPARVLSKLKKQSDYYNYHKRTVGDFVNDVSEMGWSAAVADRKMWAEMKMSPTDLADVSGYTYTYLMNGQAPDGNWTGVFKPGEKIRLRFINGSAMTYFDVRIPGLKMTVVAADGQHVKRVAVDEFRIAVAETYDVIVEPEDEQAYTIFAQSMDRTGYSRGTLAVREGMQAAVPAVDPRPLISMSDMGMDHGSMAGMDHGNMAGMDHSKMAGMDHGNMAGMDHSKMAGMDHGNMTGMDHSKMAGMDHGSMAGMDHSKMAEMDHGGMAGMDHSKMAGMDQGGMADMDHSKMAGMDQGGMADMDHSSMEGMGGAMQSHPASETNNPLVDMQTMSPTPKLDDPGIGLRNNGRRVLTYADLRSTFIDPDGREPGRTIELHLTGHMEKFAWSFDGVKFSDAEPLRLKYGERLRITLVNDTMMTHPIHLHGMWSDLEDEDGNFMVRKHTIDMPPGSKRSYRVTADALGRWAYHCHLLFHMEMGMFREVRVDE train_WT_idx001108 train +glyceraldehyde [Cu+2] MPRPSSFHSPSRRTFVKALAAGGVLAGFGLWRNPVWAVSSPGQPEVLAGSDFDLCIQQLPVNFSGRPRKAMAINGSLPGPLLRWREGDRVTVRVRNRLDQPSSIHWHGIILPADMDGVPGLSFEGIEPGGLYRYSFPVKQHGTYWYHSHSGLQEQLGVYGPLVIDAREPEPFSYERDYVVLLSDWSDEEPGQILRTLKKQSDYYNQHKRTLGDFIEDVGRDGWAATLAERSMWAQMNMTPTDLADVSGATYTFLLNGQAPGQPWCGLFRPGERLRLRVINASAMSYFDLRIPGVQMTVVAADGQHVVPVTVDELRIAVAETFDVLVQPGAGAHALFAQAMDRSGYALGTLASAPGLVAEAPAMDPRPLLGMTDMAMGAMDHGAMPGMDHGAMDHGAMNATISHPTSETNNPLVDMQAVNPMPRLDDPGIGLRDNGRRVLRYADLKSTFADPDGREPSRTLTLHLTGHMEKFAWSFDGIPFAEAEPLRLRYGERLRIELVNDSMMAHPIHLHGLWSDLEDEHGRFQVRKHTIDMPPGTRRSYRVTADALGRWAYHCHLLYHMESGMFREVRVEEERHHEA train_WT_idx001109 train +glyceraldehyde COc1cccc(OC)c1O MTNLAPLTWQDCVQPDWQVSPRVRALITTRDGGVSEGPYGRWQGAEALPGGMNLGLHTGDDPAHVAGNRARLLALAGQSSAAWLEQVHGAQIVRADEVIAAAPAALAPVQADASVTDRAGAVCVVMVADCLPVLLCDTQGRAVGAAHAGWRGLAAGIVEQTAARVAALAGGATDALHAYLGPATGPRAFEVGADVRDAFLDTAPQSEHDETRLAFVAIDGAPGKFLADLYALARLRLARAGVAHVSGGTACTVTEQARFYSYRRDRVTGRMAAAIWLAG train_WT_idx001110 train +glyceraldehyde CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MYWRFQMTKAKTMMPLSVSRRRFVQGLAVGGLLATFPHIVRAGSAFKDNAFTGYATELSGNVIDLTIGEALVNFTGVVRKATTINGSIPAPTLRLREGDDVTIRVTNTLSVPSSIHWHGIILPYQMDGVPGMSFRGIMPGETFVYRFTLKQSGTYWYHSHSGFQEMTGMYGALIIEPKAQDVIAADREYVVQLSDWTDEDPHTAFRKLKVQSDLYNFNQPTVQDMLRDITDRGLDAALAKRQMWQQMRMNPTDLADISAATFTYLINGSSPLANWRGLFKRGERVRLRFINGSSNSFFDVRIPELKMTVVQADGQNVHSVTVDEFRFGPGETYDVVVSPQMMPTPFLPRAWTAVAMPAVPWPWPRACMHRCLRWIRWNGCRWLTCWAICTMAQATATATATARWRTAMARKIIASMVLWLSITVSMARAVPYAKASSTVRHASTEYGPSVDMRVDMPRTNLDDPGIGLRNTGRRALTLADLHSLDGIIEPGGPEAEIELHLTGNMERYTWSFDGLEFSKSTPVHMKHNQRIRVILQNDTMMTHPMHLHGMWSDLESDNGAVQVRRHTIPVQPAQRISFLTTPHDVGRWAWHCHLLFHMDAGMFREVVVS train_WT_idx001111 train +glyceraldehyde Oc1ccccc1O MYWRFQMTKAKTMMPLSVSRRRFVQGLAVGGLLATFPHIVRAGSAFKDNAFTGYATELSGNVIDLTIGEALVNFTGVVRKATTINGSIPAPTLRLREGDDVTIRVTNTLSVPSSIHWHGIILPYQMDGVPGMSFRGIMPGETFVYRFTLKQSGTYWYHSHSGFQEMTGMYGALIIEPKAQDVIAADREYVVQLSDWTDEDPHTAFRKLKVQSDLYNFNQPTVQDMLRDITDRGLDAALAKRQMWQQMRMNPTDLADISAATFTYLINGSSPLANWRGLFKRGERVRLRFINGSSNSFFDVRIPELKMTVVQADGQNVHSVTVDEFRFGPGETYDVVVSPQMMPTPFLPRAWTAVAMPAVPWPWPRACMHRCLRWIRWNGCRWLTCWAICTMAQATATATATARWRTAMARKIIASMVLWLSITVSMARAVPYAKASSTVRHASTEYGPSVDMRVDMPRTNLDDPGIGLRNTGRRALTLADLHSLDGIIEPGGPEAEIELHLTGNMERYTWSFDGLEFSKSTPVHMKHNQRIRVILQNDTMMTHPMHLHGMWSDLESDNGAVQVRRHTIPVQPAQRISFLTTPHDVGRWAWHCHLLFHMDAGMFREVVVS train_WT_idx001112 train +glyceraldehyde CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MPDIFQQEARGWLRCGAPPFAGAVAGLTTKHGGESKGPFASLNMGLHVGDDRTDVVNNRRRLAEWLAFPLERWVCCEQVHGADIQKVTKSDRGNGAQDFATAVLGVDGLYTDEAGVLLALCFADCVPIYFVAPSAGLVGLAHAGWRGTAGGIAGHMVRLWQTREHIAPSDIYVAIGPAIGPCCYTVDDRVVDSLRPTLPPESPLPWRETSPGQYALDLKEANRLQLLAAGVPNSHIYVSERCTSCEEALFFSHRRDRGTTGRMLAFIGRREEWT train_WT_idx001113 train +glyceraldehyde COc1cccc(OC)c1O MPDIFQQEARGWLRCGAPPFAGAVAGLTTKHGGESKGPFASLNMGLHVGDDRTDVVNNRRRLAEWLAFPLERWVCCEQVHGADIQKVTKSDRGNGAQDFATAVLGVDGLYTDEAGVLLALCFADCVPIYFVAPSAGLVGLAHAGWRGTAGGIAGHMVRLWQTREHIAPSDIYVAIGPAIGPCCYTVDDRVVDSLRPTLPPESPLPWRETSPGQYALDLKEANRLQLLAAGVPNSHIYVSERCTSCEEALFFSHRRDRGTTGRMLAFIGRREEWT train_WT_idx001114 train +glyceraldehyde COc1ccccc1O MPDIFQQEARGWLRCGAPPFAGAVAGLTTKHGGESKGPFASLNMGLHVGDDRTDVVNNRRRLAEWLAFPLERWVCCEQVHGADIQKVTKSDRGNGAQDFATAVLGVDGLYTDEAGVLLALCFADCVPIYFVAPSAGLVGLAHAGWRGTAGGIAGHMVRLWQTREHIAPSDIYVAIGPAIGPCCYTVDDRVVDSLRPTLPPESPLPWRETSPGQYALDLKEANRLQLLAAGVPNSHIYVSERCTSCEEALFFSHRRDRGTTGRMLAFIGRREEWT train_WT_idx001115 train +glyceraldehyde [I-] MRTKLDRRMAKVLLPAVMLAGTGAAFAQDGAPFQPLPADRTMEVVNDGTKTIYKTGSAEALSGAGHPFPPSETLGADSTNPSNLLPTIFGNALDSAGNEIPNTLNSTPENPYNLHPDPVVSVLADDRGPEEDLARVIKRLKEATNWRELWATTQTRFHGGLRVPTDPRRGDSEVPRGDDAAGQIGERVATRVDQEDIQFALDILEGNPINRVYSGMPLLNYKGPEQIKSVDPETNSVTVHQVWGRHFILSDTFSIDPSNVLDEEWTINYVVDVVKRGHEDWAPFVMYFDDPNLRGGVGVPSVALDGSFFPMNEGERYEFDFKMAPGRFWNLTYHWGWRVHPSRIQAIENALKAPGGKSIPQWEIDVFGEAPSSSEAAKLAAIGMIGDLAPAKRMWLALKALREYNFNGRTETSTAALLVKEIEEAFFDWKNRNKLPRGVTPDLTADSTLFYVNNTIYGMLTGHDGTTGSQGRFDEWTTRGTTLNVTLYNGDYFPHGYFSVDFGGLRGWENTFHNTLPLNGQGPWFTFGRTNWMPNTVNPAVVPPAVRPEGGFTQAGILGDAATMAGLGGLASNVAEAQAMTAGQKGVIIQQELQTDFTQFANQVTEDGLGKHEVEVEFRYDPAQRLRYYQFDPFHHGVAIWSVH train_WT_idx001116 train +glyceraldehyde [I-] MPVAQSVPQSDLLDPILGGMAPDPERHQLFDKFAPQKFYYERLQESRWVYHPQPPYNQGSWHYTFTGPNFTNIAPGPTYKAKYGEPVFVRRINEHPEIGTGNVNFAVPSFSIHLHNGHTASESDGIPQDYFNPGEFWDHHYANFPAGDQSGKNDDERMTTLWYHDHRLDFTATNVYAGHAGFYLLFDEKDSDNENDPNPDAFRLPSGEYDIPLIIHDVQFDENGQVVWDFFSPDIQNIEGEYLPSFQHTTFGMLGDTMTVNRTIQPYLDVKRRKYRFRILNGGPSRLYELHLATDSADPNAQRATNWIILSNDGNLRETPIESETLKLWVANRSDVIIDFSNFNAGDNVYIVNRLGMREDGAGQSGRQLDEGDMIMQFRVQAGDVEDPSRIPDFMRRQPAIDFSEVRRERIWTFDYDSGLFTVNGELMDPNRADAKIEQGSAEIWTWRNTGDSWAHPVHTHMEEFQIFEVNGKPVEPFSFLDTKKDVVELGPGDEVKFFGRWRDFLGPYIMHCHNVVHEDHAMMVRWDLVEPGQGD train_WT_idx001117 train +glyceraldehyde COc1ccccc1O MSHKTISSLVAVFGLLVSPWTLAAIKEYHLNINEQQVNVTGKPLKRITVNGKFIAPLLEFEEGDEAVIHVHNQLKNQDTSLHWHGLLLLGLMDGVPGFNNFKGIAPNGDFVYRFKVKQNGTYWYHAHSKGQEQDGLYGPLVIYPKGKIPVAAHEKTDRDYVVMLSDFHDSSSDSIMKNLKKSAEYYQNRRETVSDVWKQVKAQGLKATWQDRSMWNQMRMLKTDMSDVTGYTFLVNGKTPQQNWTANFKAGDKVRLRFINASAMSFFDVRIPNLKMTVVSADGQPVKPVAIDEFRIGTAETYDVIVEPTQSNYQIEAESIDRSGFAIATLHDENTQAVGPIQMPAPRPRALLTMDDMGMSHGDGSNEHAGHQMNMQHDMSAMPEMKKETSQANHDHTMMKMDHDMKNMSSGEHDHSMMHMKHDMSAMSEMNHDMQVMSSSEHDHAMMNMNHEMPAQSENKPKKDEPVYGWANASTPAGMKALQYSDLQSLTPQPDTRVPERELVIRLGGNMERYIWTINGKKFSDTTPLQVKYGERIRLKFVNDSMMAHPMHLHGMFMQLENGQQAENLPNKHTIIVPPGKTVTALLTADALGEWAIHCHLLYHMSAGMMNKLIVAQVNDGQQPAQTQPTVQSENEKGASHAHH train_WT_idx001118 train +nadph Oc1cccc(O)c1O MSHKTISSLVAVFGLLVSPWTLAAIKEYHLNINEQQVNVTGKPLKRITVNGKFIAPLLEFEEGDEAVIHVHNQLKNQDTSLHWHGLLLLGLMDGVPGFNNFKGIAPNGDFVYRFKVKQNGTYWYHAHSKGQEQDGLYGPLVIYPKGKIPVAAHEKTDRDYVVMLSDFHDSSSDSIMKNLKKSAEYYQNRRETVSDVWKQVKAQGLKATWQDRSMWNQMRMLKTDMSDVTGYTFLVNGKTPQQNWTANFKAGDKVRLRFINASAMSFFDVRIPNLKMTVVSADGQPVKPVAIDEFRIGTAETYDVIVEPTQSNYQIEAESIDRSGFAIATLHDENTQAVGPIQMPAPRPRALLTMDDMGMSHGDGSNEHAGHQMNMQHDMSAMPEMKKETSQANHDHTMMKMDHDMKNMSSGEHDHSMMHMKHDMSAMSEMNHDMQVMSSSEHDHAMMNMNHEMPAQSENKPKKDEPVYGWANASTPAGMKALQYSDLQSLTPQPDTRVPERELVIRLGGNMERYIWTINGKKFSDTTPLQVKYGERIRLKFVNDSMMAHPMHLHGMFMQLENGQQAENLPNKHTIIVPPGKTVTALLTADALGEWAIHCHLLYHMSAGMMNKLIVAQVNDGQQPAQTQPTVQSENEKGASHAHH train_WT_idx001119 train +nadph [Cu+2] MDRRGFNRRVLLGGVAATTSLSIAPEAVSAPESAGTAAAAGAAPAGGEVRRVTMYAERLAGGQMGYGLEKGKASIPGPLIELNEGDTLHVEFENTMDVPVSLHVHGLDYEISSDGTKQNKSHVEPGGTRTYTWRTHEPGRRADGTWRAGSAGYWHYHDHVVGTEHGTGGIRNGLYGPVIVRRKGDVLPDATHTIVFNDMTINNRPAHTGPNFEATVGDRVEIVMITHGEYYHTFHMHGHRWADNRTGMLTGPDDPSQVIDNKICGPADSFGFQIIAGEGVGAGAWMYHCHVQSHSDMGMVGLFLVKKPDGTIPGYDPQEHAH train_WT_idx001120 train +nadph CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MNTRIPPGPGAVPMPSRRLFVQGLAAGGVVAGIAAVGVPQRALAAATAAPRLAGAPAVLSDTRIELAIGESLANFTGRTRPAITVNGSLPAPILRWREGQTVDLFVRNTLERHPTSIHWHGILLPANMDGVPGLSFNGIGPGETYHYHFELKQSGTYWYHSHSMFQEQAGLYGALIIDPAEPAPYHHDREHVILLSDWTDMDPGALFRRMKKLAEHDNYYKRTLPDFLRDVKRDGWSAALSDRGMWGRMRMTPTDISDINAHTYTYLMNGTAPAGNWTGLFRSGEKVLLRFINGASMTYFDVRIPGLKMTVVAADGQYIHPVSIDEFRIAPAETYDVLVEPTGQDAFTIFCQDMGRTGFAAGTLAVRHGLQAPIPAPDPRPLLTMSDMGHDMGSGGHGGHDMAAMKGMEGGCGASMGHDGDTASRAPKHPASERNNPLVDMQSSATEPKLDDPGIGLRDNGRQVLTYGAMRSLFEDPDGREPSREIELHLTGHMEKFSWSFDGIPFASAEPLRLNYGERMRIVLVNDTMMQHPIHLHGVWSDLENAQGEFQLRKHTIDMPPGTRRSYRVRADALGRWAYHCHLLYHMEAGMMREVRIEE train_WT_idx001122 train +nadph COc1cccc(OC)c1O MNTRIPPGPGAVPMPSRRLFVQGLAAGGVVAGIAAVGVPQRALAAATAAPRLAGAPAVLSDTRIELAIGESLANFTGRTRPAITVNGSLPAPILRWREGQTVDLFVRNTLERHPTSIHWHGILLPANMDGVPGLSFNGIGPGETYHYHFELKQSGTYWYHSHSMFQEQAGLYGALIIDPAEPAPYHHDREHVILLSDWTDMDPGALFRRMKKLAEHDNYYKRTLPDFLRDVKRDGWSAALSDRGMWGRMRMTPTDISDINAHTYTYLMNGTAPAGNWTGLFRSGEKVLLRFINGASMTYFDVRIPGLKMTVVAADGQYIHPVSIDEFRIAPAETYDVLVEPTGQDAFTIFCQDMGRTGFAAGTLAVRHGLQAPIPAPDPRPLLTMSDMGHDMGSGGHGGHDMAAMKGMEGGCGASMGHDGDTASRAPKHPASERNNPLVDMQSSATEPKLDDPGIGLRDNGRQVLTYGAMRSLFEDPDGREPSREIELHLTGHMEKFSWSFDGIPFASAEPLRLNYGERMRIVLVNDTMMQHPIHLHGVWSDLENAQGEFQLRKHTIDMPPGTRRSYRVRADALGRWAYHCHLLYHMEAGMMREVRIEE train_WT_idx001123 train +nadph CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MPDIFQQEARGWLRCGAPPFAGAVAGLTTKHGGESKGPFASLNMGLHVGDDRTVVVANRGRLAQWLSFPLERWVCCEQVHGADIRKVTKNERGNGAQDFATAVPGVDGLYTDEAEVLLALCFADCVPIYFVAPSAGLVGLAHAGWRGTAGGIAGHMVRLWQTREHIAPSDIYVAIGPAIGPCCYTVDDRVVDSLRPTLPPESPLPWRETSPGQYALDLKEANRLQLIAAGVPNSHIYVSERCTSCEEALFFSHRRDRGTTGRMLAFIGRREETA train_WT_idx001124 train +nadph CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MQRRDFLKLTAAVSVASALPLWSRAVFAASRPALPIPTLLTADARNRIALTIQAGKTQFGALHATTWGYNGSLLGPALQLTQGKTITVDITNQLAEETTLHWHGLEVPGEVGGGPQGVIAPGATRTVSFTPTQRAATCWFHPHQHGTTGRQVAMGLAGLVLIEDEESGRLLLPKQWGIDDVPVIVQDKKFTAAGEIDYQLDVMSAAVGWFGDTLLTNGALYPEHAAPRGWLRLRLLNGCNARSLNFATSDKRPLYVVASDGGLLAEPVKVDELPVLMGERFEVLVDTSDGKPFDLVTLPVSQMGMAIAPFDKPQPVLRVQPLVIPASGKLLDTLATLPALPSLTGLTQRQLQLSMDPMLDRMGMQALMEKYGDQAMAGMDHGMMGHGGMGDMSNMHHGDMSDMSNMNHGAGRDHDMSSGKGFDFHNANRINGKAFDMNVPMFAAARGQYERWVISGKGDMMLHPFHIHGTQFRILSENGKPPAAHRSGWKDTVRVEGDVSEVLVKFDHPAPKEFAYMAHCHLLEHEDTGMMLGFTV train_WT_idx001125 train +nadph COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O MQRRDFLKLTAAVSVASALPLWSRAVFAASRPALPIPTLLTADARNRIALTIQAGKTQFGALHATTWGYNGSLLGPALQLTQGKTITVDITNQLAEETTLHWHGLEVPGEVGGGPQGVIAPGATRTVSFTPTQRAATCWFHPHQHGTTGRQVAMGLAGLVLIEDEESGRLLLPKQWGIDDVPVIVQDKKFTAAGEIDYQLDVMSAAVGWFGDTLLTNGALYPEHAAPRGWLRLRLLNGCNARSLNFATSDKRPLYVVASDGGLLAEPVKVDELPVLMGERFEVLVDTSDGKPFDLVTLPVSQMGMAIAPFDKPQPVLRVQPLVIPASGKLLDTLATLPALPSLTGLTQRQLQLSMDPMLDRMGMQALMEKYGDQAMAGMDHGMMGHGGMGDMSNMHHGDMSDMSNMNHGAGRDHDMSSGKGFDFHNANRINGKAFDMNVPMFAAARGQYERWVISGKGDMMLHPFHIHGTQFRILSENGKPPAAHRSGWKDTVRVEGDVSEVLVKFDHPAPKEFAYMAHCHLLEHEDTGMMLGFTV train_WT_idx001126 train +nadph COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O MDRRKFIKTSLFSALGFSVGGLSLLSCGGGGTTGSSSGQGSGTLSKQSLNIPGYFLFPDGQRVSITAKWTTLEVIPGKSTDMLVYEIDNEYNPVIFLRKGQTFSADFVNNSGEDSIIHWHGFRAPWKSDGHPYYAVKDGETYSYPDFTIIDRSGTYFYHPHPHGRTGYQVYYGLAGMIIIEDEDEDNLKQALDLEYGVIDIPLIIQDKTFDSSGQLVYNPMGHMGFWGDTILVNLTPNPYMDVERKIYRFRILNGSNARPYRLALLRGNQRMRFWVIGVEGGLLDTPKEVNEILVAPGERIDILVDFRDASVNDVIKLYNFPHNLIGMGMIGMRMGMGMERGMGMGNGMNMDMGMADNSEFEVMEFRVTKDSAYDKSIPQRLSEVTPINTDGAQVQRITLGMRRMVFTINGETWEDGYANPQDINNPKVLFEQNNGDVVIIEYVNNTGMYHPMHIHGFQFQVLERSLGPLRATDLGWKDTVIVAPMETVRIAVDMSHPYNEHQIYLLHCHILEHHDEGMMVNYRVNA train_WT_idx001127 train +nadph CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MYNKVFTILIIIFSIIIIASNDTFAESKNDMMNMKEDKKNTMDMTNMKHHDERKKLNSSQGKNEIIFPEVAESKKDNNGYKNYTLKAQKGKTEFYKNNFSNTLGYNGNLLGPTLKLKKGDKVKIKLINNLDENTTFHWHGLEVNGKVDGGPSQVIKPGKEKTIKFEVNQDSATLWYHPHPSPNTAKQVYNGLSGLLYIEDSKKNNYPSNYGKNDLPIIIQDKTFVSKKLNYSKTKDEDGTQGDTVLVNGIVNPKLTAKEEKIRLRLLNGSNARDLNLKLSNNQSFEYIASDGGQLKNAKKLKEINLAPSERKEIVIDLSKMKGEKVSLVDNDKTVILPISNKEKSSNKSNTPKVSKKIKLEGMNDNVTINGNKFDPNRIDFTQKLNQKEVWEIENVKDKMGGMKHPFHIHGTQFKVLSVDGEKPPKDMRGKKDVISLEPGQKAKIEVVFKNTGTYMFHCHILEHEDNGMMGQIKVTN train_WT_idx001128 train +nadph CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MFPGARILATLTLALHLLHGTHAAIGPIADMYIVNEDVSPDGFARSAVVARSVLATDPTPASVSVPGVLVQGNKGDNFQLNVRNQLSDSTMLKTTSIRWHGFFQSGSTWADGPAFVNQCPIAPGNSFLYDFNVPDQAGTFWYHSHLSTQYCDGLRGPFVVYDPSDPHLSLYDVDNADTVITLEDWYHVAAPQGAVLPTPDSTLINGKGRFAGGPTSPLAIINVESNKRYRFRLISMSCDPNFTFSIDGHSLQVIEADAVNIVPIVVDSIQIFAGQRYSFVLNANQAVDNYWIRANPNLGSTGFEGGINSAILRYAGATENDPATTSSTSTPLLETNLVPLENPGAPGPAVPGGADININLAMGFDFTNFEMTINGSPFKAPTAPVLLQILSGATPAASLLPSGSIYALEANKVVEISIPALAVGGPHPFHLHGHTFDVIRSAGSTTYNFDTPVRRDVVNTGIDANDNVTIRFVTDNPGPWFLHCGLAVVFAEDVASIKAPPAAWDDLCPIYDALSDSDRGGIA train_WT_idx001129 train +nadph CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MNLEKFVDELPIPEVAEPVKKNPRQTYYEIAMEEVFLKVHRDLPPTKLWTYNGSLPGPTIKANRNEKVKVKWMNKLPLKHFLPVDHTIHAGHHDEPEVKTVVHLHGGVTPASSDGYPEAWFSRDFEATGPFFEREVYEYPNHQQACTLWYHDHAMALTRLNVYAGLAGFYLISDAFEKSLELPKDEYDIPLMIMDRTFQEDGALFYPSRPNNTPEDSDLPDPSIVPFFCGETILVNGKVWPYLEVEPRKYRFRILNASNTRTYELHLDNDATILQIGSDGGFLPRPVHHQSFSIAPAERFDVIIDFSAYENQTIVLKNTAGCGQEVNPETDANIMQFKVTRPLKGRAAKTLRPIFKPLPPLRPSRADNERTLTLTGTQDKYGRPILLLDNQFWNDPVTENPRLGSVEVWNIVNPTRGTHPIHLHLVQFRVIDRRPFDTDIYQSTGEIVYTGPNEAPPLHEQGYKDTIQAHAGEVIRIIARFVPYSGRYVWHCHILEHEDYDMMRPMDII train_WT_idx001130 train +nadph COc1ccccc1O MDRRTFSRRMLVGGAAAAATGVTSLSLGAVEASSAEKPPRTAPAGGVVRRLKMYAEKLPDGQLGYGFEKGKASIPGPLIELNEGDTVHIDFENLTDVDASLHVHGVDYDIANDGTRMNKSHVEPGGTRTYTWRTHAPGRRKDGTWEPGSAGYWHYHDHVVGTDHGTGGIRKGLYGPVVVRRKGDILPDQTCTVVFNDMMINNKTAHNSVNFEATVGDRLEFVMITHGEYYHTFHIHGHRWADNRTGLLTGPDDPSRVIDNKICGPADSFGLQIIAGERVGAGAWMYHCHVQSHSDMGMAGLLLIKKPDGTIPGYEPHHSTAGAEEEKTENGAGEKAAGAGGHQH train_WT_idx001131 train +nadph [Cu+2] MLRRDFLKYSVALGVASALPLWSRAAFAAERPALPIPDLLTADASNRMQLIVKAGQSTFAGKNATTWGYNGNLLGPAVQLHKGKSVTVDIHNQLAEDTTLHWHGLEIPGIVDGGPQGIIPAGGTRTVTFTPEQRAATCWIHPHKHGKTGRQVAMGLAGLVLIEDDEIRKLRLPKQWGIDDVPVIIQDKRFSADGQIDYQLDIMTAAVGWFGDTLLTNGAIYPQHSAPKGWLRLRLLNGCNARSLNIAASDNRPLYVIASDGGLLAEPVKVTELPLLMGERFEVLVDISDGKAFDLVTLPVSQMGMAIAPFDKPHPVMRIQPLRITASGTLPDTLTTMPALPSLEGLTVRNLKLSMDPRLDMMGMQMLMKKYGAQAMSGMDHDSMNAHMQGGNMGHGEMDHGNMDHSGMNHGAMGNMNHGGKFDFHNANFINGQVFDMNKPMFAAQKGRHERWVISGVGDMMLHPFHIHGTQFRILSENGKAPAAHRTGWKDTVRVEGGISEVLVKFDHDAPKEHAYMAHCHLLEHEDTGMMLGFTV train_WT_idx001132 train +nadph Nc1c(N=Nc2ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc2)c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3)c([O-])c12.[Na+].[Na+].[Na+].[Na+] MNLEKFVDELPIPEVAEPVKKNPRQTYYEIAMEEVFLKVHSDLPPTKLWTYNGGLPGPTIKANRNEKVKVKWMNKLPLKHFLPVDHTIHAGHHDEPEVKTVVHLHGGVTPASSDGYPEAWFSRDFEATGPFFEREVYEYPNHQQACTLWYHDHAMALTRLNVYAGLAGFYLISDAFEKSLELPKDEYDIPLMIMDRTFQEDGALFYPSRPNNTPEDSDLPDPSIVPFFCGETILVNGKVWPYLEVEPRKYRFRILNASNTRTYELHLDNDATILQIGSDGGFLPRPVHHQSFSIAPAERFDVIIDFSAYENQTIVLKNKAGCGQEVNPETDANIMQFKVTRPLKGRAAKTLRPIFKPLPPLRPSRADNERTLTLTGTQDKYGRPILLLDNQFWNDPVTENPRLGSVEVWNIVNPTRGTHPIHLHLVQFRVIDRRPFDTDIYQSTGEIVYTGPNEAPPLHEQGYKDTIQAHAGEVIRIIARFVPYSGRYVWHCHILEHEDYDMMRPMDIIQ train_WT_idx001133 train +nadph COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O MIELEKLDFAKSVEGVEAFSTTRGQVDGRNAYSGVNLCDYVGDDALRVLDARLTLAMQLGVDLDDLVMPRQTHSCRVAVIDERFRALDIDEQEAALEGVDALVTRLQGIVIGVNTADCVPIVLVDSQAGIVAVSHAGWRGTVGRIAKAVVEEMCRQGATVDRIQAAMGPSICQDCFEVGDEVVEAFKKAHFNLNDIVVRNPATGKAHIDLRAANRAVLVAAGVPAANIVESQHCSRCEHTSFFSARRLGINSGRTFTGIYRK train_WT_idx001134 train +nadph COc1cccc(OC)c1O MIELEKLDFAKSVEGVEAFSTTRGQVDGRNAYSGVNLCDYVGDDALRVLDARLTLAMQLGVDLDDLVMPRQTHSCRVAVIDERFRALDIDEQEAALEGVDALVTRLQGIVIGVNTADCVPIVLVDSQAGIVAVSHAGWRGTVGRIAKAVVEEMCRQGATVDRIQAAMGPSICQDCFEVGDEVVEAFKKAHFNLNDIVVRNPATGKAHIDLRAANRAVLVAAGVPAANIVESQHCSRCEHTSFFSARRLGINSGRTFTGIYRK train_WT_idx001135 train +nadph COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O MISITKDKRMLGYESLSSYSNISHFVTTRQGGCSEGNYASFNCTPYSGDEAEKVRRNQTLLMEGMSQIPEELVIPVQTHETNYLLIGDAYLSASSQQRQEMLHGVDALITREPGYCLCISTADCVPVLVYDKKHGAIAAIHAGWRGTVAYIVRDTLLRMEKEFGTSGEDVVACIGPSISLASFEVGEEVYEAFQKNGFDMPRISIRKEETGKHHIDLWEANRMQILAFGVPSGQVELARICTYIHHDEFFSARRLGIKSGRILSGIMIHK train_WT_idx001136 train +nadph [Cu+2] MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGLTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVFHYPNQQRGAILWYHDRAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTTNEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDPHK train_WT_idx001137 train +nadph COc1cccc(OC)c1O MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGLTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVFHYPNQQRGAILWYHDHAHTLTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTTNEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDPHK train_WT_idx001138 train +nadph COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVRPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTEAPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDPHK train_WT_idx001139 train +nadph [Cu+2] MRKSPGVTFSVLNLDLWIAHCSSDDHSEMRAGNNDKVIQTAQVFEPGKGVKGLEVTEDHWKLQCNVMVEVWTYNGRNDGPEIEVRRGDRVIILNKNDLNHPKTLHVHGEPVPNDMDGLPGNTQEAIDPGNNETYEEANNLPGTYWYHSHQDPNTWIDRGLYGHDIVEPWDKEDYDTDFNPVGDERNHMNRGIQDDLSEMDHGDMRHTGNDGMEHASMDNEMYDPFLINGKWPDGLEAIRVRRGEDVELREVNAGPETQHNHILAHELKVSNPDGQPLNTPDFVRDTAQPIAPHERYDYEGLNDRPGRWVYRDSNEPRQYDIPAILDEVGSKLPREDDPLTDNLSREEDNTTYGRDKDPSTLNATDEYEMTLSPEEDNGVETINGKLFPNDELNEVDDRDKLKANFINHGDFDHPMHLHGPFFRVPSDDGKNIPGSPWKKDTLNIDPGESYEWLFDRTNPGIWMFHCHDIHHASNTMVDETDYDEFDILHNPRPEIPNMPD train_WT_idx001140 train +nadph Oc1ccccc1O MRKSPGVTFSVLNLDLWIAHCSSDDHSEMRAGNNDKVIQTAQVFEPGKGVKGLEVTEDHWKLQCNVMVEVWTYNGRNDGPEIEVRRGDRVIILNKNDLNHPKTLHVHGEPVPNDMDGLPGNTQEAIDPGNNETYEEANNLPGTYWYHSHQDPNTWIDRGLYGHDIVEPWDKEDYDTDFNPVGDERNHMNRGIQDDLSEMDHGDMRHTGNDGMEHASMDNEMYDPFLINGKWPDGLEAIRVRRGEDVELREVNAGPETQHNHILAHELKVSNPDGQPLNTPDFVRDTAQPIAPHERYDYEGLNDRPGRWVYRDSNEPRQYDIPAILDEVGSKLPREDDPLTDNLSREEDNTTYGRDKDPSTLNATDEYEMTLSPEEDNGVETINGKLFPNDELNEVDDRDKLKANFINHGDFDHPMHLHGPFFRVPSDDGKNIPGSPWKKDTLNIDPGESYEWLFDRTNPGIWMFHCHDIHHASNTMVDETDYDEFDILHNPRPEIPNMPD train_WT_idx001141 train +nadph CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MRKSPGVTFSVLNLDLWIAHCSSDDHSEMRAGNNDKVIQTAQVFEPGKGVKGLEVTEDHWKLQCNVMVEVWTYNGRNDGPEIEVRRGDRVIILNKNDLNHPKTLHVHGEPVPNDMDGLPGNTQEAIDPGNNETYEEANNLPGTYWYHSHQDPNTWIDRGLYGHDIVEPWDKEDYDTDFNPVGDERNHMNRGIQDDLSEMDHGDMRHTGNDGMEHASMDNEMYDPFLINGKWPDGLEAIRVRRGEDVELREVNAGPETQHNHILAHELKVSNPDGQPLNTPDFVRDTAQPIAPHERYDYEGLNDRPGRWVYRDSNEPRQYDIPAILDEVGSKLPREDDPLTDNLSREEDNTTYGRDKDPSTLNATDEYEMTLSPEEDNGVETINGKLFPNDELNEVDDRDKLKANFINHGDFDHPMHLHGPFFRVPSDDGKNIPGSPWKKDTLNIDPGESYEWLFDRTNPGIWMFHCHDIHHASNTMVDETDYDEFDILHNPRPEIPNMPD train_WT_idx001142 train +dihydroxyacetone COc1cccc(OC)c1O MRKSPGVTFSVLNLDLWIAHCSSDDHSEMRAGNNDKVIQTAQVFEPGKGVKGLEVTEDHWKLQCNVMVEVWTYNGRNDGPEIEVRRGDRVIILNKNDLNHPKTLHVHGEPVPNDMDGLPGNTQEAIDPGNNETYEEANNLPGTYWYHSHQDPNTWIDRGLYGHDIVEPWDKEDYDTDFNPVGDERNHMNRGIQDDLSEMDHGDMRHTGNDGMEHASMDNEMYDPFLINGKWPDGLEAIRVRRGEDVELREVNAGPETQHNHILAHELKVSNPDGQPLNTPDFVRDTAQPIAPHERYDYEGLNDRPGRWVYRDSNEPRQYDIPAILDEVGSKLPREDDPLTDNLSREEDNTTYGRDKDPSTLNATDEYEMTLSPEEDNGVETINGKLFPNDELNEVDDRDKLKANFINHGDFDHPMHLHGPFFRVPSDDGKNIPGSPWKKDTLNIDPGESYEWLFDRTNPGIWMFHCHDIHHASNTMVDETDYDEFDILHNPRPEIPNMPD train_WT_idx001143 train +d-lactaldehyde [Cu+2] MKLNRRDFVRLAAMSVFAQPVLAALPSVEEARRFRLELRPEQRNWIPQSEMPVDLWGLSDSQLTLRQGEPVEIEVVNQLPEPTTLHWHGLRIENAMDGVSGLTQEPIPPGGTFTYRFTPEDAGTFWAHSHHKTYEQLARGLYLPVVVEEKIASDTDQDILMVIDDWRVNNEGQLDSESLGSLHEWAHGGRLGNFLTINKEVQPSFTVKAGSRVRLRLLNTANARIFAVDLPEVPAWILAKDGQPLANLMQVTETVVMAPAERYDLILDIPRDAEGQLSVTMPTDRAPIEMAYLQVEGLHESERVQSPDPLPANPIEEISPDQIPDHKLVLDMTGGAMGSMTQAVYNGQQMSMQELIQHRQIWAFNGVANRPLDPLLEARSGELVEIEIINNTGWAHGMHLHGHHFKADLARYNPDLWHDTLLMDSGESSRIRFIAGKPGSWLLHCHMIEHQAAGMVSWIKVIG train_WT_idx001144 train +glyceraldehyde 3-phosphate NCCc1ccc(O)c(O)c1 MKLNRRDFVRLAAMSVFAQPVLAALPSVEEARRFRLELRPEQRNWIPQSEMPVDLWGLSDSQLTLRQGEPVEIEVVNQLPEPTTLHWHGLRIENAMDGVSGLTQEPIPPGGTFTYRFTPEDAGTFWAHSHHKTYEQLARGLYLPVVVEEKIASDTDQDILMVIDDWRVNNEGQLDSESLGSLHEWAHGGRLGNFLTINKEVQPSFTVKAGSRVRLRLLNTANARIFAVDLPEVPAWILAKDGQPLANLMQVTETVVMAPAERYDLILDIPRDAEGQLSVTMPTDRAPIEMAYLQVEGLHESERVQSPDPLPANPIEEISPDQIPDHKLVLDMTGGAMGSMTQAVYNGQQMSMQELIQHRQIWAFNGVANRPLDPLLEARSGELVEIEIINNTGWAHGMHLHGHHFKADLARYNPDLWHDTLLMDSGESSRIRFIAGKPGSWLLHCHMIEHQAAGMVSWIKVIG train_WT_idx001145 train +p-nitrobenzaldehyde COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O MNRRDFLVTTSAATLFPRIALASAPVELVAQPVNAQILPEGEPATPMLGFNGGTPGPVLRARQGEVFDIRFQNQIGEGSAVHWHGLRIDNAMDGVPGMTQDVVEAGGEFEYSFRAPDAGTFWYHSHNRSWEQVAKGLYGPLIVEEPTPPDVDHDLIIMIDDWRITENGVLADGFENMRDQAHQGRLGNFARALVEPVTPVRRGDRVRLRLINVATDRIFPVELEGVEGKVVALDGMPIVDPQEFSGLILAPAQRADIIADVITDAPIGFVFPTRDGPYLLGEIPVKGANTTRQPSEIPALPPNEVTSPDMGSAVSLTLTMEGGAMSRRMMQGMMGGDIWAFNGQSGLTDTPLHSFERGQTARIRLVNDTRFPHGIHLHGHHFFEVGADGNLGALRDTTLVDAGETRDIVCVFDNPGNWLLHCHMLGHQAAGMKTWVEVA train_WT_idx001146 train +p-nitrobenzaldehyde CC1=CC(=O)c2ccccc2C1=O MAGKKVLIVYAHQEPKSFNGSLKNVAVDELSRQGCTVTVSDLYAMNLEPRATDKDITGTLSNPEVFNYGVETHEAYKQRSLASDITDEQKKVREADLVIFQFPLYWFSVPAILKGWMDRVLCQGFAFDIPGFYDSGLLQGKLALLSVTTGGTAEMYTKTGVNGDSRYFLWPLQHGTLHFCGFKVLAPQISFAPEIASEEERKGMVAAWSQRLQTIWKEEPIPCTAHWHFGQ train_WT_idx001147 train +p-nitrobenzaldehyde N=C(O)c1cc(N2CC2)c([N+](=O)[O-])cc1[N+](=O)[O-] MAGKKVLIVYAHQEPKSFNGSLKNVAVDELSRQGCTVTVSDLYAMNLEPRATDKDITGTLSNPEVFNYGVETHEAYKQRSLASDITDEQKKVREADLVIFQFPLYWFSVPAILKGWMDRVLCQGFAFDIPGFYDSGLLQGKLALLSVTTGGTAEMYTKTGVNGDSRYFLWPLQHGTLHFCGFKVLAPQISFAPEIASEEERKGMVAAWSQRLQTIWKEEPIPCTAHWHFGQ train_WT_idx001149 train +p-nitrobenzaldehyde N=C(O)C1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C=CC1 MAGKKVLIVYAHQEPKSFNGSLKNVAVDELSRQGCTVTVSDLYAMNLEPRATDKDITGTLSNPEVFNYGVETHEAYKQRSLASDITDEQKKVREADLVIFQFPLYWFSVPAILKGWMDRVLCQGFAFDIPGFYDSGLLQGKLALLSVTTGGTAEMYTKTGVNGDSRYFLWPLQHGTLHFCGFKVLAPQISFAPEIASEEERKGMVAAWSQRLQTIWKEEPIPCTAHWHFGQ train_WT_idx001150 train +p-nitrobenzaldehyde OO MKVIVLGSSHGGYEAVEELLNLHPDAEIQWYEKGDFISFLSCGMQLYLEGKVKDVNSVRYMTGEKMESRGVNVFSNTEITAIQPKEHQVTVKDLVSGEERVENYDKLIISPGAVPFELDIPGKDLDNIYLMRGRQWAIKLKQKTVDPEVNNVVVIGSGYIGIEAAEAFAKAGKKVTVIDILDRPLGVYLDKEFTDVLTEEMEANNITIATGETVERYEGDGRVQKIVTDKNAYDADLVVVAVGVRPNTAWLKGTLELHPNGLIKTDEYMRTSEPDVFAVGDATLIKYNPADTEVNIALATNARKQGRFAVKNLEEPVKPFPGVQGSSGLAVFDYKFASTGINEVMAQKLGKETKAVTVVEDYLMDFNPDKQKAWFKLVYDPETTQILGAQLMSKADLTANINAISLAIQAKMTIEDLAYADFFFQPAFDKPWNIINTAALEAVKQER train_WT_idx001151 train +p-nitrobenzaldehyde N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MKVIVLGSSHGGYEAVEELLNLHPDAEIQWYEKGDFISFLSCGMQLYLEGKVKDVNSVRYMTGEKMESRGVNVFSNTEITAIQPKEHQVTVKDLVSGEERVENYDKLIISPGAVPFELDIPGKDLDNIYLMRGRQWAIKLKQKTVDPEVNNVVVIGSGYIGIEAAEAFAKAGKKVTVIDILDRPLGVYLDKEFTDVLTEEMEANNITIATGETVERYEGDGRVQKIVTDKNAYDADLVVVAVGVRPNTAWLKGTLELHPNGLIKTDEYMRTSEPDVFAVGDATLIKYNPADTEVNIALATNARKQGRFAVKNLEEPVKPFPGVQGSSGLAVFDYKFASTGINEVMAQKLGKETKAVTVVEDYLMDFNPDKQKAWFKLVYDPETTQILGAQLMSKADLTANINAISLAIQAKMTIEDLAYADFFFQPAFDKPWNIINTAALEAVKQER train_WT_idx001152 train +p-nitrobenzaldehyde CC1=CC(=O)c2c(O)cccc2C1=O MKVIVLGSSHGGYEAVEELLNLHPDAEIQWYEKGDFISFLSCGMQLYLEGKVKDVNSVRYMTGEKMESRGVNVFSNTEITAIQPKEHQVTVKDLVSGEERVENYDKLIISPGAVPFELDIPGKDLDNIYLMRGRQWAIKLKQKTVDPEVNNVVVIGSGYIGIEAAEAFAKAGKKVTVIDILDRPLGVYLDKEFTDVLTEEMEANNITIATGETVERYEGDGRVQKIVTDKNAYDADLVVVAVGVRPNTAWLKGTLELHPNGLIKTDEYMRTSEPDVFAVGDATLIKYNPADTEVNIALATNARKQGRFAVKNLEEPVKPFPGVQGSSGLAVFDYKFASTGINEVMAQKLGKETKAVTVVEDYLMDFNPDKQKAWFKLVYDPETTQILGAQLMSKADLTANINAISLAIQAKMTIEDLAYADFFFQPAFDKPWNIINTAALEAVKQER train_WT_idx001153 train +p-nitrobenzaldehyde O=C1C=CC(=O)c2ccccc21 MKVIVLGSSHGGYEAVEELLNLHPDAEIQWYEKGDFISFLSCGMQLYLEGKVKDVNSVRYMTGEKMESRGVNVFSNTEITAIQPKEHQVTVKDLVSGEERVENYDKLIISPGAVPFELDIPGKDLDNIYLMRGRQWAIKLKQKTVDPEVNNVVVIGSGYIGIEAAEAFAKAGKKVTVIDILDRPLGVYLDKEFTDVLTEEMEANNITIATGETVERYEGDGRVQKIVTDKNAYDADLVVVAVGVRPNTAWLKGTLELHPNGLIKTDEYMRTSEPDVFAVGDATLIKYNPADTEVNIALATNARKQGRFAVKNLEEPVKPFPGVQGSSGLAVFDYKFASTGINEVMAQKLGKETKAVTVVEDYLMDFNPDKQKAWFKLVYDPETTQILGAQLMSKADLTANINAISLAIQAKMTIEDLAYADFFFQPAFDKPWNIINTAALEAVKQER train_WT_idx001154 train +p-nitrobenzaldehyde CC1=CC(=O)C(C)=CC1=O MKVIVLGSSHGGYEAVEELLNLHPDAEIQWYEKGDFISFLSCGMQLYLEGKVKDVNSVRYMTGEKMESRGVNVFSNTEITAIQPKEHQVTVKDLVSGEERVENYDKLIISPGAVPFELDIPGKDLDNIYLMRGRQWAIKLKQKTVDPEVNNVVVIGSGYIGIEAAEAFAKAGKKVTVIDILDRPLGVYLDKEFTDVLTEEMEANNITIATGETVERYEGDGRVQKIVTDKNAYDADLVVVAVGVRPNTAWLKGTLELHPNGLIKTDEYMRTSEPDVFAVGDATLIKYNPADTEVNIALATNARKQGRFAVKNLEEPVKPFPGVQGSSGLAVFDYKFASTGINEVMAQKLGKETKAVTVVEDYLMDFNPDKQKAWFKLVYDPETTQILGAQLMSKADLTANINAISLAIQAKMTIEDLAYADFFFQPAFDKPWNIINTAALEAVKQER train_WT_idx001155 train +p-nitrobenzaldehyde O=C1C(Cl)=C(Cl)C(=O)c2ccccc21 MKVIVLGSSHGGYEAVEELLNLHPDAEIQWYEKGDFISFLSCGMQLYLEGKVKDVNSVRYMTGEKMESRGVNVFSNTEITAIQPKEHQVTVKDLVSGEERVENYDKLIISPGAVPFELDIPGKDLDNIYLMRGRQWAIKLKQKTVDPEVNNVVVIGSGYIGIEAAEAFAKAGKKVTVIDILDRPLGVYLDKEFTDVLTEEMEANNITIATGETVERYEGDGRVQKIVTDKNAYDADLVVVAVGVRPNTAWLKGTLELHPNGLIKTDEYMRTSEPDVFAVGDATLIKYNPADTEVNIALATNARKQGRFAVKNLEEPVKPFPGVQGSSGLAVFDYKFASTGINEVMAQKLGKETKAVTVVEDYLMDFNPDKQKAWFKLVYDPETTQILGAQLMSKADLTANINAISLAIQAKMTIEDLAYADFFFQPAFDKPWNIINTAALEAVKQER train_WT_idx001156 train +p-nitrobenzaldehyde [C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+3] MKVIVLGSSHGGYEAVEELLNLHPDAEIQWYEKGDFISFLSCGMQLYLEGKVKDVNSVRYMTGEKMESRGVNVFSNTEITAIQPKEHQVTVKDLVSGEERVENYDKLIISPGAVPFELDIPGKDLDNIYLMRGRQWAIKLKQKTVDPEVNNVVVIGSGYIGIEAAEAFAKAGKKVTVIDILDRPLGVYLDKEFTDVLTEEMEANNITIATGETVERYEGDGRVQKIVTDKNAYDADLVVVAVGVRPNTAWLKGTLELHPNGLIKTDEYMRTSEPDVFAVGDATLIKYNPADTEVNIALATNARKQGRFAVKNLEEPVKPFPGVQGSSGLAVFDYKFASTGINEVMAQKLGKETKAVTVVEDYLMDFNPDKQKAWFKLVYDPETTQILGAQLMSKADLTANINAISLAIQAKMTIEDLAYADFFFQPAFDKPWNIINTAALEAVKQER train_WT_idx001157 train +succinate semialdehyde O=C1C=C(O)c2ccccc2C1=O MKVIVLGSSHGGYEAVEELLNLHPDAEIQWYEKGDFISFLSCGMQLYLEGKVKDVNSVRYMTGEKMESRGVNVFSNTEITAIQPKEHQVTVKDLVSGEERVENYDKLIISPGAVPFELDIPGKDLDNIYLMRGRQWAIKLKQKTVDPEVNNVVVIGSGYIGIEAAEAFAKAGKKVTVIDILDRPLGVYLDKEFTDVLTEEMEANNITIATGETVERYEGDGRVQKIVTDKNAYDADLVVVAVGVRPNTAWLKGTLELHPNGLIKTDEYMRTSEPDVFAVGDATLIKYNPADTEVNIALATNARKQGRFAVKNLEEPVKPFPGVQGSSGLAVFDYKFASTGINEVMAQKLGKETKAVTVVEDYLMDFNPDKQKAWFKLVYDPETTQILGAQLMSKADLTANINAISLAIQAKMTIEDLAYADFFFQPAFDKPWNIINTAALEAVKQER train_WT_idx001158 train +2-carboxybenzaldehyde [Br-] MGSVTPIPLPKIDEPEEYNTNYILFWNHVGLELNRVTHTVGGPLTGPPLSARALGMLHLAIHDAYFSICPPTDFTTFLSPDTENAAYRLPSPNGANDARQAVAGAALKMLSSLYMKPVEQPNPNPGANISDNAYAQLGLVLDRSVLEAPGGVDRESASFMFGEDVADVFFALLNDPRGASQEGYHPTPGRYKFDDEPTHPVVLIPVDPNNPNGPKMPFRQYHAPFYGKTTKRFATQSEHFLADPPGLRSNADETAEYDDAVRVAIAMGGAQALNSTKRSPWQTAQGLYWAYDGSNLIGTPPRFYNQIVRRIAVTYKKEEDLANSEVNNADFARLFALVDVACTDAGIFSWKEKWEFEFWRPLSGVRDDGRPDHGDPFWLTLGAPATNTNDIPFKPPFPAYPSGHATFGGAVFQMVRRYYNGRVGTWKDDEPDNIAIDMMISEELNGVNRDLRQPYDPTAPIEDQPGIVRTRIVRHFDSAWELMFENAISRIFLGVHWRFDAAAARDILIPTTTKDVYAVDNNGATVFQNVEDIRYTTRGTREDPEGLFPIGGVPLGIEIADEIFNNGLKPTPPEIQPMPQETPVQKPVGQQPVKGMWEEEQAPVVKEAP train_WT_idx001159 train +nadph OO MGSVTPIPLPKIDEPEEYNTNYILFWNHVGLELNRVTHTVGGPLTGPPLSARALGMLHLAIHDAYFSICPPTDFTTFLSPDTENAAYRLPSPNGANDARQAVAGAALKMLSSLYMKPVEQPNPNPGANISDNAYAQLGLVLDRSVLEAPGGVDRESASFMFGEDVADVFFALLNDPRGASQEGYHPTPGRYKFDDEPTHPVVLIPVDPNNPNGPKMPFRQYHAPFYGKTTKRFATQSEHFLADPPGLRSNADETAEYDDAVRVAIAMGGAQALNSTKRSPWQTAQGLYWAYDGSNLIGTPPRFYNQIVRRIAVTYKKEEDLANSEVNNADFARLFALVDVACTDAGIFSWKEKWEFEFWRPLSGVRDDGRPDHGDPFWLTLGAPATNTNDIPFKPPFPAYPSGHATFGGAVFQMVRRYYNGRVGTWKDDEPDNIAIDMMISEELNGVNRDLRQPYDPTAPIEDQPGIVRTRIVRHFDSAWELMFENAISRIFLGVHWRFDAAAARDILIPTTTKDVYAVDNNGATVFQNVEDIRYTTRGTREDPEGLFPIGGVPLGIEIADEIFNNGLKPTPPEIQPMPQETPVQKPVGQQPVKGMWEEEQAPVVKEAP train_WT_idx001160 train +p-nitrobenzaldehyde [Mn+2] MAFKSLIAFVALAAAVRAAPTAVCPDGTRVSHAACCAFIPLAQDLQETIFQNECGEDAHEVIRLTFHDAIAISRSQGPKAGGGADGSMLLFPTVEPNFSANNGIDDSVNNLIPFMQKHNTISAADLVQFAGAVALSNCPGAPRLEFLAGRPNKTIAAVDGLIPEPQDSVTKILQRFEDAGGFTPFEVVSLLASHSVARADKVDQTIDAAPFDSTPFTFDTQVFLEVLLKGVGFPGSANNTGEVASPLPLGSGSDTGEMRLQSDFALAHDPRTACIWQGFVNEQAFMAASFRAAMSKLAVLGHNRNSLIDCSDVVPVPKPATGQPAMFPASTGPQDLELSCPSERFPTLTTQPGASQSLIAHCPDGSMSCPGVQFNGPA train_WT_idx001161 train +pyridine-2-aldehyde OO MAFAKLSAFVLALGATVALGESPTHRCLNKRVTCATGQTTANEACCALFPILDDIQTNLFDGAQCGEEVHESLRLTFHDAIAFSPALTNAGQFGGGGADGSMIIFSDTEPNFHANLGIDEIVEAQKPFIARHNISAADFIQFAGAIGVSNCAGAPRLNFFLGRPDATQIPPDGLVPEPFDDVTKILSRMGDAGFSTVEVVWLLASHTIAAADHVDPSIPGTPFDSTPSTFDSQFFLETMLQGTAFPGTPGNQGEVESPLAGEMRLQSDFLLARDSRSACEWQSMVNNMPKIQNRFTQVMKKLSLLGHNQADLIDCSDVIPVPKTLTKAATFPAGKSQADVEIVCNAAATPFPALASDPGPVTAVPPVPPS train_WT_idx001162 train +4-carboxybenzaldehyde COc1cccc(OC)c1O MAFAKLSAFVLALGATVALGESPTHRCLNKRVTCATGQTTANEACCALFPILDDIQTNLFDGAQCGEEVHESLRLTFHDAIAFSPALTNAGQFGGGGADGSMIIFSDTEPNFHANLGIDEIVEAQKPFIARHNISAADFIQFAGAIGVSNCAGAPRLNFFLGRPDATQIPPDGLVPEPFDDVTKILSRMGDAGFSTVEVVWLLASHTIAAADHVDPSIPGTPFDSTPSTFDSQFFLETMLQGTAFPGTPGNQGEVESPLAGEMRLQSDFLLARDSRSACEWQSMVNNMPKIQNRFTQVMKKLSLLGHNQADLIDCSDVIPVPKTLTKAATFPAGKSQADVEIVCNAAATPFPALASDPGPVTAVPPVPPS train_WT_idx001163 train +2-nitrobenzaldehyde Nc1c(N=Nc2ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc2)c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3)c([O-])c12.[Na+].[Na+].[Na+].[Na+] MPVDLSTTLSWKSATGEAATMLDELQPNILKAHVRDRLTVLFLGFGDAAEARTFLNGLSGLMKSARTHLQEVEAHKLTKAVGTPYLGVGLTAHGYATLGVTAPADPSFTAGAKAAVEKLADPAVTEWEGHYQQTIDAVLLLGDATAGPVRTLRRQVEALRPASVTVVGEESGLGLANANGDGIEHFGYVDGRSQPLFLTEDVDAERDTTDGVNDWDPSAPLEQVLVPDPAAPDPTVHFGSYFVFRKLEQNVRLFKEAERDLAHDLGLRGEDRERAGAMLVGRFEDGTPLTAQSAPGSHHPVGNDFSYDSDKLGQKCPFHAHIRKTNPRGSGGAEAPEEERKHLMARRGQTYGRRHDDPNADLPPRLRPAKDVGLLFMAFNSNLGNQFEFTQQIWANNPAFPFPPDGSQPGLDPVIGQGARAPQKYAPEWGHNNVAEATDPIPQAVTMKGGEYFFMPSLAFLRSL train_WT_idx001164 train +16-ketoestrone OO MSFKTLSALALALGAAVQFASAAVPLVQKRATCDDGRTTANAACCILFPILDDIQENLFDGAQCGEEVHESLRLTFHDAIGFSPTLGGGGADGSIIAFDTIETNFPANAGIDEIVSAQKPFVAKHNISAGDFIQFAGAVGVSNCPGGVRIPFFLGRPDAVAASPDHLVPEPFDSVDSILARMGDAGFSPVEVVWLLASHSIAAADKVDPSIPGTPFDSTPGVFDSQFFIETQLKGRLFPGTADNKGEAQSPLQGEIRLQSDHLLARDPQTACEWQSMVNNQPKIQNRFAATMSKMALLGQDKTKLIDCSDVIPTPPALVGAAHLPAGFSLSDVEQACAATPFPALTADPGPVTSVPPVPGS train_WT_idx001165 train +nadp+ Nc1c(N=Nc2ccc(S(=O)(=O)CCOS(=O)(=O)[O-])cc2)c(S(=O)(=O)[O-])cc2cc(S(=O)(=O)[O-])c(N=Nc3ccc(S(=O)(=O)CCOS(=O)(=O)O)cc3)c([O-])c12.[Na+].[Na+].[Na+].[Na+] MSFKTLSALALALGAAVQFASAAVPLVQKRATCDDGRTTANAACCILFPILDDIQENLFDGAQCGEEVHESLRLTFHDAIGFSPTLGGGGADGSIIAFDTIETNFPANAGIDEIVSAQKPFVAKHNISAGDFIQFAGAVGVSNCPGGVRIPFFLGRPDAVAASPDHLVPEPFDSVDSILARMGDAGFSPVEVVWLLASHSIAAADKVDPSIPGTPFDSTPGVFDSQFFIETQLKGRLFPGTADNKGEAQSPLQGEIRLQSDHLLARDPQTACEWQSMVNNQPKIQNRFAATMSKMALLGQDKTKLIDCSDVIPTPPALVGAAHLPAGFSLSDVEQACAATPFPALTADPGPVTSVPPVPGS train_WT_idx001166 train +1-butanol Nc1c(S(=O)(=O)O)cc(Nc2ccc(S(=O)(=O)O)c(N=c3[nH]c(Cl)nc(=Nc4cccc(S(=O)(=O)O)c4)[nH]3)c2)c2c1C(=O)c1ccccc1C2=O MPVDLSTTLSWKSATGEAATMLDELQPNILKAHVRDRLTVLFLGFGDAAEARTFLNGLSGLMKSARTHLQEVEAHKLTKAVGTPYLGVGLTAHGYATLGVTAPADPSFTAGAKAAVEKLADPAVTEWEGHYQQTIDAVLLLGDATAGPVRTLRRQVEALRPASVTVVGEESGLGLANANGDGIEHFGYVDGRSQPLFLTEDVDAERDTTDGVNDWDPSAPLEQVLVPDPAAPDPTVHFGSYFVFRKLEQNVRLFKEAERDLAHDLGLRGEDRERAGAMLVGRFEDGTPLTAQSAPGSHHPVGNDFSYDSDKLGQKCPFHAHIRKTNPRGSGGAEAPEEERKHLMARRGQTYGRRHDDPNADLPPRLRPAKDVGLLFMAFNSNLGNQFEFTQQIWANNPAFPFPPDGSQPGLDPVIGQGARAPQKYAPEWGHNNVAEATDPIPQAVTMKGGEYFFMPSLAFLRSL train_WT_idx001167 train +3-methylbutanol CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(O)=NCCO)[C@@H]2C[C@H]1OO2 MNVVDLGRVGACVLKHAVTGEAVELRSLWQEKACVVAGLRRFGCMVCRWIAQDLSNLRSILDQHDVRLVGVGPEALGLQEFLDGGYFSGELYLDESKQIYKELGFKRYNSLSILPAALGKPVRDVASKAKAVGIQGNLSGDLLQSGGLLVVSKGGDKVLLHFIQKSPGDYVPQENILQALGISAEVCSSKPPQCDEEVCGR train_WT_idx001168 train +1-octanol CC(C)(C)OO MNVVDLGRVGACVLKHAVTGEAVELRSLWQEKACVVAGLRRFGCMVCRWIAQDLSNLRSILDQHDVRLVGVGPEALGLQEFLDGGYFSGELYLDESKQIYKELGFKRYNSLSILPAALGKPVRDVASKAKAVGIQGNLSGDLLQSGGLLVVSKGGDKVLLHFIQKSPGDYVPQENILQALGISAEVCSSKPPQCDEEVCGR train_WT_idx001169 train +1-hexanol CC(C)(OO)c1ccccc1 MNVVDLGRVGACVLKHAVTGEAVELRSLWQEKACVVAGLRRFGCMVCRWIAQDLSNLRSILDQHDVRLVGVGPEALGLQEFLDGGYFSGELYLDESKQIYKELGFKRYNSLSILPAALGKPVRDVASKAKAVGIQGNLSGDLLQSGGLLVVSKGGDKVLLHFIQKSPGDYVPQENILQALGISAEVCSSKPPQCDEEVCGR train_WT_idx001170 train +p-nitrobenzaldehyde N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSNEAKCPFHQAAGNGTSNRDWWPNQLDLSILHRHSSLSDPMGKDFNYAQAFEKLDLAAVKRDLHALMTTSQDWWPADFGHYGGLFIRMAWHSAGTYRTADGRGGAGEGQQRFAPLNSWPDNANLDKARRLLWPIKQKYGRAISWADLLILTGNVALESMGFKTFGFAGGRADTWEPEDVYWGSEKIWLELSGGPNSRYSGDRQLENPLAAVQMGLIYVNPEGPDGNPDPVAAARDIRDTFARMAMNDEETVALIAGGHTFGKTHGAGPASNVGAEPEAAGIEAQGLGWKSAYRTGKGADAITSGLEVTWTTTPTQWSHNFFENLFGYEWELTKSPAGAHQWVAKGADAVIPDAFDPSKKHRPTMLTTDLSLRFDPAYEKISRRFHENPEQFADAFARAWFKLTHRDMGPRARYLGPEVPAEVLLWQDPIPAVDHPLIDAADAAELKAKVLASGLTVSQLVSTAWAAASTFRGSDKRGGANGARIRLAPQKDWEANQPEQLAAVLETLEAIRTAFNGAQRGGKQVSLADLIVLAGCAGVEQAAKNAGHAVTVPFAPGRADASQEQTDVESMAVLEPVADGFRNYLKGKYRVPAEVLLVDKAQLLTLSAPEMTVLLGGLRVLGANVGQSRHGVFTAREQALTNDFFVNLLDMGTEWKPTAADADVFEGRDRATGELKWTGTRVDLVFGSHSQLRALAEVYGSADAQEKFVRDFVAVWNKVMNLDRFDLA train_WT_idx001172 train +p-nitrobenzaldehyde OO MSNEAKCPFHQAAGNGTSNRDWWPNQLDLSILHRHSSLSDPMGKDFNYAQAFEKLDLAAVKRDLHALMTTSQDWWPADFGHYGGLFIRMAWHSAGTYRTADGRGGAGEGQQRFAPLNSWPDNANLDKARRLLWPIKQKYGRAISWADLLILTGNVALESMGFKTFGFAGGRADTWEPEDVYWGSEKIWLELSGGPNSRYSGDRQLENPLAAVQMGLIYVNPEGPDGNPDPVAAARDIRDTFARMAMNDEETVALIAGGHTFGKTHGAGPASNVGAEPEAAGIEAQGLGWKSAYRTGKGADAITSGLEVTWTTTPTQWSHNFFENLFGYEWELTKSPAGAHQWVAKGADAVIPDAFDPSKKHRPTMLTTDLSLRFDPAYEKISRRFHENPEQFADAFARAWFKLTHRDMGPRARYLGPEVPAEVLLWQDPIPAVDHPLIDAADAAELKAKVLASGLTVSQLVSTAWAAASTFRGSDKRGGANGARIRLAPQKDWEANQPEQLAAVLETLEAIRTAFNGAQRGGKQVSLADLIVLAGCAGVEQAAKNAGHAVTVPFAPGRADASQEQTDVESMAVLEPVADGFRNYLKGKYRVPAEVLLVDKAQLLTLSAPEMTVLLGGLRVLGANVGQSRHGVFTAREQALTNDFFVNLLDMGTEWKPTAADADVFEGRDRATGELKWTGTRVDLVFGSHSQLRALAEVYGSADAQEKFVRDFVAVWNKVMNLDRFDLA train_WT_idx001173 train +benzaldehyde OO MRHFWLLPAVAGIAGAQCPYLSGEMSFTQEQDNAGDTIEVTEQPIDNTLYVNDTGSYMTTDFGTPISDQTSLKAGPRGPTLLEDFIFRQKLQRFDHERVPERVVHARGAGAYGTFKSYADWSNVTAADFLSANDKETPMFCRFSTVVGFRGSVDTARDVHGHACRFYTDEGNYDIVGINFAPFFIQDAIQFPDLVHAIKPMPNNEIPQAATAHTSAWDFFSQQSTALHSALWLMSGNGIPRSFRHMNGYGVHSFRFVAANGTSKVVRTPWKSQQGVASLVWDEAQAAAGKNSDYHRQDLYNAMPNGHYPKYELQAQIMDEADMLRFGFDLLDPTKLVPEEVVPYTPLGMMELNANPTNYFAEVEQAGFQPGHVVPGIDFTDDPLLQGRLFSYLDTQLTRHGGPNFEQIPVNRPRKPVHNNNRDGFGQQQIPTNNWAYTPNSMSNGYPMQANQTQGHGFFTAPYRYASGHLVRQTSPTFNDHWSQPAMFWNSLIPAEQQMVVNAIVFENSKVNSPHVRKNVVNQLNMVNNNLAVRVARGLGLDEPSPNPTYYTSNKTSNVGTFGKPLLSIEGLQVGFLASNSHPESIKQGQAMAAQFSAAGVDLNIVTEAYADGVNTTYALSDAIDFDALIIADGVQSLFASPALANQMNSTATSTLYPPARPFQILVDSFRYGKPVAAVGSGSVALKNAGIDSSRSGVYTGSSETTEKIAKEVLEGLYTFRFVDRFALDE train_WT_idx001174 train +butanal OO MENKKLTAANGRPIADNQNSQTAGPRGPIMLQDPWLIEKLAHFDREVIPERRMHAKGSGAYGTFTVTHDITKYTRAAIFSQVGKQTECFVRFSTVAGERGAADAERDIRGFAMKFYTEEGNWDLVGNNTPVFFLRDPLKFPDLNHAVKRDPRNNMRSANNNWDFWTLLPEALHQVTITMSPRGIPASYRHMHGFGSHTYSFLNAENKRIWVKFHLKTMQGIKNLTDQEAEAIIAKDRESHQRDLYESIERGDFPKWKFQIQLMTEEEADNYRINPFDLTKVWPHKDFPLQDVGILELNRNPENYFAEVEQSAFNPMNIVEGIGFSPDKMLQGRLFSYGDAQRYRLGVNSEQIPVNKPRCPFHAFHRDGAMRVDGNYGSAKGYEPNSYGEWQDSPEKKEPPLKVHGDVFNYNEREYDDDYYSQPGDLFRLMPADEQQLLFENTARAMGDAELFIKQRHVRNCYKADPAYGTGVAQALGIDLEEALKE train_WT_idx001175 train +nadph OO MSQHNEKNPHQHQSPLHDSSEAKPGMDSLAPEDGSHRPAAEPTPPGAQPTAPGSLKAPDTRNEKLNSLEDVRKGSENYALTTNQGVRIADDQNSLRAGSRGPTLLEDFILREKITHFDHERIPERIVHARGSAAHGYFQPYKSLSDITKADFLSDPNKITPVFVRFSTVQGGAGSADTVRDIRGFATKFYTEEGIFDLVGNNTPIFFIQDAHKFPDFVHAVKPEPHWAIPQGQSAHDTFWDYVSLQPETLHNVMWAMSDRGIPRSYRTMEGFGIHTFRLINAEGKATFVRFHWKPLAGKASLVWDEAQKLTGRDPDFHRRELWEAIEAGDFPEYELGFQLIPEEDEFKFDFDLLDPTKLIPEELVPVQRVGKMVLNRNPDNFFAENEQAAFHPGHIVPGLDFTNDPLLQGRLFSYTDTQISRLGGPNFHEIPINRPTCPYHNFQRDGMHRMGIDTNPANYEPNSINDNWPRETPPGPKRGGFESYQERVEGNKVRERSPSFGEYYSHPRLFWLSQTPFEQRHIVDGFSFELSKVVRPYIRERVVDQLAHIDLTLAQAVAKNLGIELTDDQLNITPPPDVNGLKKDPSLSLYAIPDGDVKGRVVAILLNDEVRSADLLAILKALKAKGVHAKLLYSRMGEVTADDGTVLPIAATFAGAPSLTVDAVIVPCGNIADIADNGDANYYLMEAYKHLKPIALAGDARKFKATIKIADQGEEGIVEADSADGSFMDELLTLMAAHRVWSRIPKIDKIPA train_WT_idx001176 train +cinnamyl alcohol OO MTDRRNLTTNQGVPIGDNQNSMTAGLKGPTLLEDYVLIEKLAHFDRERVPERVVHARGAGAHGKFVTKKSMKKYTKAQFLQEEGTETEVFARFSTVIHGQHSPETLRDPRGFSVKFYTEEGNYDFVGNNLPVFFIRDAIKFPDVIHSLKPDPRTNIQDGNRYWDFFSLTPEATTMITYLFSDEGTPASYREIRGSSVHAFKWINEEGKTVYVKLRWVPKAGIVNLSTDQAAQIQAKEFNHASRDLYEAIENGDYPEWDLYVQVLDPKDLDNYDFNPLDATKDWFEDVFPYEHVGTMTLNRNPDNIFAETESVGFNPGVLVPGMLPSEDRVLQGRLFSYSDTQRHRVGPNYLQLPINSPKTPVDNNQRDGQMPFKQQTSSINYEPNSYDTEPKENPAYIEPEQEIRGDISGRLVAEKPNNFGHAKEVWKRYSDAERAALVKNIVDDWEGVREDIKIRNLRNFYQVEPEFAERVAAGTGINLAEHVIDLK train_WT_idx001178 train +1-butanol OO MNPSLNAFRPGRLLVAASLTASLLSLSVQAATLTRDNGAPVGDNQNSQTAGPNGSVLLQDVQLLQKLQRFDRERIPERVVHARGTGAHGEFVASADISDLSMAKVFRKGEKTPVFVRFSAVVHGNHSPETLRDPRGFATKFYTADGNWDLVGNNFPTFFIRDAIKFPDMVHAFKPDPRSNLDDDSRRFDFFSHVPEATRTLTLLYSNEGTPASYREMDGNSVHAYKLVNARGEVHYVKFHWKSLQGQKNLDPKQVAEVQGRDYSHMTNDLVSAIRKGDFPKWDLYIQVLKPEDLAKFDFDPLDATKIWPGIPERKIGQMVLNRNVDNFFQETEQVAMAPSNLVPGIEPSEDRLLQGRLFAYADTQMYRVGANGLGLPVNRPRSEVNTVNQDGALNAGHSTSGVNYQPSRLDPREEQASARYVRTPLSGTTQQAKIQREQNFKQTGELFRSYGKKDQADLIASLGGALAITDDESKYIMLSYFYKADSDYGTGLAKVAGADLQRVRQLAAKLQD train_WT_idx001179 train +butanal CC(O)=N[C@@H](Cc1c[nH]c2ccccc12)C(=N)O MGFSPLISCSAMGALILSCLLLQASNSNAQLRPDFYFRTCPSVFNIIGDIIVDELRTDPRIAASLLRLHFHDCFVRGCDASILLDNSTSFRTEKDAAPNANSARGFGVIDRMKTSLERACPRTVSCADVLTIASQISVLLSGGPWWPVPLGRRDSVEAFFDLANTALPSPFFTLAQLKKAFADVGLNRPSDLVALSGGHTFGRAQCQFVTPRLYNFNGTNRPDPTLDPTYLVQLRALCPQNGNGTVLVNFDVVTPNTFDRQYYTNLRNGKGLIQSDQELFSTPGADTIPLVNLYSSNTFAFFGAFVDAMIRMGNLRPLTGTQGEIRQNCRVVNSRIRGMENDDGVVSSI train_WT_idx001181 train +nad+ CC(O)=N[C@@H](Cc1c[nH]c2ccccc12)C(=N)O MHSSSSLIKLGFLLLLLNVSLSHAQLSPSFYDKTCPQVFDIATNTIKTALRSDPRIAASILRLHFHDCFVNGCDASILLDNTTSFRTEKDAFGNARSARGFDVIDTMKAAVEKACPKTVSCADLLAIAAQKSVVLAGGPSWKVPSGRRDSLRGFMDLANDNLPGPSSTLQVLKDKFRNVGLDRPSDLVALSGGHTFGKNQCQFIMDRLYNFSNSGKPDPTLDKSYLSTLRKQCPRNGNLSVLVDFDLRTPTIFDNKYYVNLKENKGLIQSDQELFSSPDASDTIPLVRAYADGQGKFFDAFVEAMIRMGNLSPSTGKQGEIRLNCRVVNSKPKIMDVVDTNDFASSI train_WT_idx001183 train +nad+ CC(O)=N[C@@H](Cc1c[nH]c2ccccc12)C(=N)O QLRPDFYSRTCPSVFNIIKNVIVDELQTDPRIAASILRLHFHDCFVRGCDASILLDTSKSFRTEKDAAPNVNSARGFNVIDRMKTALERACPRTVSCADILTIASQISVLLSGGPSWAVPLGRRDSVEAFFDLANTALPSPFFTLAQLKKAFADVGLNRPSDLVALSGGHTFGRARCLFVTARLYNFNGTNRPDPTLNPSYLADLRRLCPRNGNGTVLVNFDVMTPNTFDNQFYTNLRNGKGLIQSDQELFSTPGADTIPLVNLYSSNTLSFFGAFADAMIRMGNLRPLTGTQGEIRQNCRVVNSR train_WT_idx001184 train +nad+ CC(O)=N[C@@H](Cc1c[nH]c2ccccc12)C(=N)O MHFSSSSTLFTCITLIPLVCLILHASLSDAQLTPTFYDNSCPNVSNIVRDTIVNELRSDPRIAASILRLHFHDCFVNGCDASILLDNTTSFRTEKDAFGNANSARGFPVIDRMKAAVESACPRTVSCADLLTIAAQQSVTLAGGPSWRVPLGRRDSLQAFLDLANANLPAPFFTLPQLKDSFRNVGLNRSSDLVALSGGHTFGKNQCRFIMDRLYNFSNTGLPDPTLNTTYLQTLRGLCPLNGNLSALVDFDLRTPTIFDNKYYVNLEEQKGLIQSDQELFSSPNATDTIPLVRSFANSTQTFFNAFVEAMDRMGNITPLTGTQGQIRLNCRVVNSNSLLHDMVEVVDFVSSM train_WT_idx001185 train +nad+ CC(O)=N[C@@H](Cc1c[nH]c2ccccc12)C(=N)O QLNATFYSGTCPNASAIVRSTIQQAFQSDTRIGASLIRLHFHDCFVDGCDASILLDDSGSIQSEKNAGPNANSARGFNVVDNIKTALENTCPGVVSCSDILALASEASVSLTGGPSWTVLLGRRDSLTANLAGANSAIPSPFEGLSNITSKFSAVGLNTNDLVALSGAHTFGRARCGVFNNRLFNFSGTNGPDPTLNSTLLSSLQQLCPQNGSASTITNLDLSTPDAFDNNYFANLQSNNGLLQSDQELFSTLGSATIAVVTSFASNQTLFFQAFAQSMINMGNISPLTGSNGEIRLDCKKVDGS train_WT_idx001186 train +nad+ OO MHSSSSLIKLGFLLLLLNVSLSHAQLSPSFYDKTCPQVFDIATNTIKTALRSDPRIAASILRLHFHDCFVNGCDASILLDNTTSFRTEKDAFGNARSARGFDVIDTMKAAVEKACPKTVSCADLLAIAAQKSVVLAGGPSWKVPSGRRDSLRGFMDLANDNLPGPSSTLQVLKDKFRNVGLDRPSDLVALSGGHTFGKNQCQFIMDRLYNFSNSGKPDPTLDKSYLSTLRKQCPRNGNLSVLVDFDLRTPTIFDNKYYVNLKENKGLIQSDQELFSSPDASDTIPLVRAYADGQGKFFDAFVEAMIRMGNLSPSTGKQGEIRLNCRVVNSKPKIMDVVDTNDFASSI train_WT_idx001190 train +nad+ OO QLRPDFYSRTCPSVFNIIKNVIVDELQTDPRIAASILRLHFHDCFVRGCDASILLDTSKSFRTEKDAAPNVNSARGFNVIDRMKTALERACPRTVSCADILTIASQISVLLSGGPSWAVPLGRRDSVEAFFDLANTALPSPFFTLAQLKKAFADVGLNRPSDLVALSGGHTFGRARCLFVTARLYNFNGTNRPDPTLNPSYLADLRRLCPRNGNGTVLVNFDVMTPNTFDNQFYTNLRNGKGLIQSDQELFSTPGADTIPLVNLYSSNTLSFFGAFADAMIRMGNLRPLTGTQGEIRQNCRVVNSR train_WT_idx001191 train +nad+ OO MKTQTKVMGGHVLLTVFTLCMLCSAVRAQLSPDIYAKSCPNLLQIVRDQVKIALKAEIRMAASLIRLHFHDCFVNGCDASVLLDGTNSEKLAIPNVNSVRGFEVIDTIKAAVENACPGVVSCADILTLAARDSVYLSGGPQWRVALGRKDGLVANQSSANNLPSPFEPLDAIIAKFAAVGLNVTDVVALSGAHTFGQAKCDLFSNRLFNFTGAGTPDSTLETTLLSDLQTVCPIGGNGNKTAPLDRNSTDAFDNNYFKNLLEGKGLLSSDQILFSSDLAVNTTKRLVEAYSRSQYLFFRDFTCSMIRMGSLVNGASGEVRTNCRVIN train_WT_idx001194 train +imp O=N[O-] MHSPSSTSFTWILITLGCLAFYASLSDAQLTPTFYDTSCPNVSNIVRDIIINELRSDPRITASILRLHFHDCFVNGCDASILLDNTTSFLTEKDALGNANSARGFPTVDRIKAAVERACPRTVSCADVLTIAAQQSVNLAGGPSWRVPLGRRDSLQAFLDLANANLPAPFFTLPQLKDAFAKVGLDRPSDLVALSGGHTFGKNQCRFIMDRLYNFSNTGLPDPTLNTTYLQTLRQQCPLNGNQSVLVDFDLRTPTVFDNKYYVNLKEQKGLIQSDQELFSSPNATDTIPLVRSFADGTQKFFNAFVEAMNRMGNITPLTGTQGEIRLNCRVVNSNSLLHDIVEVVDFVSSM train_WT_idx001196 train +imp O=N[O-] MHSSSSLIKLGFLLLLLNVSLSHAQLSPSFYDKTCPQVFDIATNTIKTALRSDPRIAASILRLHFHDCFVNGCDASILLDNTTSFRTEKDAFGNARSARGFDVIDTMKAAVEKACPKTVSCADLLAIAAQKSVVLAGGPSWKVPSGRRDSLRGFMDLANDNLPGPSSTLQVLKDKFRNVGLDRPSDLVALSGGHTFGKNQCQFIMDRLYNFSNSGKPDPTLDKSYLSTLRKQCPRNGNLSVLVDFDLRTPTIFDNKYYVNLKENKGLIQSDQELFSSPDASDTIPLVRAYADGQGKFFDAFVEAMIRMGNLSPSTGKQGEIRLNCRVVNSKPKIMDVVDTNDFASSI train_WT_idx001197 train +imp O=N[O-] QLRPDFYSRTCPSVFNIIKNVIVDELQTDPRIAASILRLHFHDCFVRGCDASILLDTSKSFRTEKDAAPNVNSARGFNVIDRMKTALERACPRTVSCADILTIASQISVLLSGGPSWAVPLGRRDSVEAFFDLANTALPSPFFTLAQLKKAFADVGLNRPSDLVALSGGHTFGRARCLFVTARLYNFNGTNRPDPTLNPSYLADLRRLCPRNGNGTVLVNFDVMTPNTFDNQFYTNLRNGKGLIQSDQELFSTPGADTIPLVNLYSSNTLSFFGAFADAMIRMGNLRPLTGTQGEIRQNCRVVNSR train_WT_idx001198 train +imp O=N[O-] QLNATFYSGTCPNASAIVRSTIQQAFQSDTRIGASLIRLHFHDCFVDGCDASILLDDSGSIQSEKNAGPNANSARGFNVVDNIKTALENTCPGVVSCSDILALASEASVSLTGGPSWTVLLGRRDSLTANLAGANSAIPSPFEGLSNITSKFSAVGLNTNDLVALSGAHTFGRARCGVFNNRLFNFSGTNGPDPTLNSTLLSSLQQLCPQNGSASTITNLDLSTPDAFDNNYFANLQSNNGLLQSDQELFSTLGSATIAVVTSFASNQTLFFQAFAQSMINMGNISPLTGSNGEIRLDCKKVDGS train_WT_idx001200 train +imp O=N[O-] MKTQTKVMGGHVLLTVFTLCMLCSAVRAQLSPDIYAKSCPNLLQIVRDQVKIALKAEIRMAASLIRLHFHDCFVNGCDASVLLDGTNSEKLAIPNVNSVRGFEVIDTIKAAVENACPGVVSCADILTLAARDSVYLSGGPQWRVALGRKDGLVANQSSANNLPSPFEPLDAIIAKFAAVGLNVTDVVALSGAHTFGQAKCDLFSNRLFNFTGAGTPDSTLETTLLSDLQTVCPIGGNGNKTAPLDRNSTDAFDNNYFKNLLEGKGLLSSDQILFSSDLAVNTTKRLVEAYSRSQYLFFRDFTCSMIRMGSLVNGASGEVRTNCRVIN train_WT_idx001201 train +h2o OO MASKLVLVSCLLVAFWFCAIEAQTKPPIVNGLSWTFYKSSCPKVESIIQKELKKLFKKDVEQAAGLLRLHFHDCFVLGCDGSVLLNGSAGGPSEQSELPNLSLRKQAFKIVNDLRALVHKECGPVVSCSDIVAIAARDSVVLTGGPKYDVPLGRRDGVKFAEVNATFEHLVGPTANVTTILAKLARKGLDTTDAVSLSGGHTIGIGHCTSFTERLYPSQDPTLDKTFANNLKRTCPNVNTENSTFLDLRTPNEFDNRYYVDLMNRQGLFTSDQDLYTDKRTRQIVIDFAVNQTLFYEKFIIGMIKMGQLEVVTGNQGEIRNDCSFRNSDNYLVSVTDEESGSSSELR train_WT_idx001202 train +imp OO MLHASFSNAQLTPTFYDNSCPNVSNIVRDIIINELRSDPSIAASILRLHFHDCFVNGCDASILLDNTTSFRTEKDAFGNANSARGFPVVDRIKAAVERACPRTVSCADVLTIAAQQSVNLAGGPSWRVPLGRRDSRQAFLDLANANLPAPSFTLPELKAAFANVGLNRPSDLVALSGGHTFGKNQCRFIMDRLYNFSNTGLPDPTLNTTYLQTLRQQCPRNGNQSVLVDFDLRTPTVFDNKYYVNLKEQKGLIQSDQELFSSPNATDTIPLVRSYADGTQTFFNAFVEAMNRMGNITPLTGTQGEIRLNCRVVNSNSLLHDIVEVVDFVSSM train_WT_idx001203 train +h2o N[C@@H](CO)Cc1ccc(O)cc1 MHSPSSTSFTWILITLGCLAFYASLSDAQLTPTFYDTSCPNVSNIVRDIIINELRSDPRITASILRLHFHDCFVNGCDASILLDNTTSFLTEKDALGNANSARGFPTVDRIKAAVERACPRTVSCADVLTIAAQQSVNLAGGPSWRVPLGRRDSLQAFLDLANANLPAPFFTLPQLKDAFAKVGLDRPSDLVALSGGHTFGKNQCRFIMDRLYNFSNTGLPDPTLNTTYLQTLRQQCPLNGNQSVLVDFDLRTPTVFDNKYYVNLKEQKGLIQSDQELFSSPNATDTIPLVRSFADGTQKFFNAFVEAMNRMGNITPLTGTQGEIRLNCRVVNSNSLLHDIVEVVDFVSSM train_WT_idx001204 train +3-acetylpyridine-adenine dinucleotide N[C@@H](CO)Cc1ccc(O)cc1 MLHASFSNAQLTPTFYDNSCPNVSNIVRDIIINELRSDPSIAASILRLHFHDCFVNGCDASILLDNTTSFRTEKDAFGNANSARGFPVVDRIKAAVERACPRTVSCADVLTIAAQQSVNLAGGPSWRVPLGRRDSRQAFLDLANANLPAPSFTLPELKAAFANVGLNRPSDLVALSGGHTFGKNQCRFIMDRLYNFSNTGLPDPTLNTTYLQTLRQQCPRNGNQSVLVDFDLRTPTVFDNKYYVNLKEQKGLIQSDQELFSSPNATDTIPLVRSYADGTQTFFNAFVEAMNRMGNITPLTGTQGEIRLNCRVVNSNSLLHDIVEVVDFVSSM train_WT_idx001205 train +nad+ OO MPVDLSTTLSWKSATGEAATMLDELQPNILKAHVRDRLTVLFLGFGDAAEARTFLNGLSGLMKSARTHLQEVEAHKLTKAVGTPYLGVGLTAHGYATLGVTAPADPSFTAGAKAAVEKLADPAVTEWEGHYQQTIDAVLLLGDATAGPVRTLRRQVEALRPASVTVVGEESGLGLANANGDGIEHFGYVDGRSQPLFLTEDVDAERDTTDGVNDWDPSAPLEQVLVPDPAAPDPTVHFGSYFVFRKLEQNVRLFKEAERDLAHDLGLRGEDRERAGAMLVGRFEDGTPLTAQSAPGSHHPVGNDFSYDSDKLGQKCPFHAHIRKTNPRGSGGAEAPEEERKHLMARRGQTYGRRHDDPNADLPPRLRPAKDVGLLFMAFNSNLGNQFEFTQQIWANNPAFPFPPDGSQPGLDPVIGQGARAPQKYAPEWGHNNVAEATDPIPQAVTMKGGEYFFMPSLAFLRSL train_WT_idx001206 train +nad+ CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MHFSSSSTLFTCITLIPLVCLILHASLSDAQLTPTFYDNSCPNVSNIVRDTIVNELRSDPRIAASILRLHFHDCFVNGCDASILLDNTTSFRTEKDAFGNANSARGFPVIDRMKAAVESACPRTVSCADLLTIAAQQSVTLAGGPSWRVPLGRRDSLQAFLDLANANLPAPFFTLPQLKDSFRNVGLNRSSDLVALSGGHTFGKNQCRFIMDRLYNFSNTGLPDPTLNTTYLQTLRGLCPLNGNLSALVDFDLRTPTIFDNKYYVNLEEQKGLIQSDQELFSSPNATDTIPLVRSFANSTQTFFNAFVEAMDRMGNITPLTGTQGQIRLNCRVVNSNSLLHDMVEVVDFVSSM train_WT_idx001207 train +imp OO MVSQETIKHVKDLIAENEIFVASKTYCPYCHAALNTLFEKLKVPRSKVLVLQLNDMKEGADIQAALYEINGQRTVPNIYINGKHIGGNDDLQELRETGELEELLEPILAN train_WT_idx001208 train +3-acetylpyridine-adenine dinucleotide N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MVSQETIKHVKDLIAENEIFVASKTYCPYCHAALNTLFEKLKVPRSKVLVLQLNDMKEGADIQAALYEINGQRTVPNIYINGKHIGGNDDLQELRETGELEELLEPILAN train_WT_idx001209 train +nad+ CC(C)(OO)c1ccccc1 METNFSFDSNLIVIIIITLFATRIIAKRFLSTPKMVSQETVAHVKDLIGQKEVFVAAKTYCPYCKATLSTLFQELNVPKSKALVLELDEMSNGSEIQDALEEISGQKTVPNVYINGKHIGGNSDLETLKKNGKLAEILKPVFQ train_WT_idx001212 train +nad+ N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MCAARLSAAAQSTVYAFSARPLTGGEPVSLGSLRGKVLLIENVASLUGTTIRDYTEMNDLQKRLGPRGLVVLGFPCNQFGHQENGKNEEILNSLKYVRPGGGFEPNFTLFEKCEVNGEKAHPLFTFLRNALPTPSDDPTALMTDPKYIIWSPVCRNDIAWNFEKFLVGPDGVPVRRYSRRFRTIDIEPDIETLLSQQSGNS train_WT_idx001213 train +nad+ OO MCAARLSAAAQSTVYAFSARPLTGGEPVSLGSLRGKVLLIENVASLUGTTIRDYTEMNDLQKRLGPRGLVVLGFPCNQFGHQENGKNEEILNSLKYVRPGGGFEPNFTLFEKCEVNGEKAHPLFTFLRNALPTPSDDPTALMTDPKYIIWSPVCRNDIAWNFEKFLVGPDGVPVRRYSRRFRTIDIEPDIETLLSQQSGNS train_WT_idx001214 train +nad+ OCc1ccccc1 VPGGLXPPPEYVGPKLVNDADHPWEPLRPGDIRGPCPGLNTLASHGYLPRNGVATPAQIINAIVEGFNFNYEGAVFVTYFAHIVDGNLVTDLLSIGGKTNLTGEDTGAPAIIGGLNTHSVFEGDASMTRDDFHFGDNHSFNQTLFDQFVEYSNTYGGGFYNQEVAGHLRRRRIEQSIATNPEFDFTSPRFFTAFAESSFPYSFFVDGRITERPGGLSMENATLFFRDHKMPDDFWRNVNGEMTFTGTPDPNSAPSNLALGH train_WT_idx001215 train +nad+ c1ccc2ccccc2c1 VPGGLXPPPEYVGPKLVNDADHPWEPLRPGDIRGPCPGLNTLASHGYLPRNGVATPAQIINAIVEGFNFNYEGAVFVTYFAHIVDGNLVTDLLSIGGKTNLTGEDTGAPAIIGGLNTHSVFEGDASMTRDDFHFGDNHSFNQTLFDQFVEYSNTYGGGFYNQEVAGHLRRRRIEQSIATNPEFDFTSPRFFTAFAESSFPYSFFVDGRITERPGGLSMENATLFFRDHKMPDDFWRNVNGEMTFTGTPDPNSAPSNLALGH train_WT_idx001216 train +nad+ OO MKYFPLFPTLVFAARVVAFPAYASLAGLSQQELDAIIPTLEAREPGLPPGPLENSSAKLVNDEAHPWKPLRPGDIRGPCPGLNTLASHGYLPRNGVATPVQIINAVQEGLNFDNQAAVFATYAAHLVDGNLITDLLSIGRKTRLTGPDPPPPASVGGLNEHGTFEGDASMTRGDAFFGNNHDFNETLFEQLVDYSNRFGGGKYNLTVAGELRFKRIQDSIATNPNFSFVDFRFFTAYGETTFPANLFVDGRRDDGQLDMDAARSFFQFSRMPDDFFRAPSPRSGTGVEVVIQAHPMQPGRNVGKINSYTVDPTSSDFSTPCLMYEKFVNITVKSLYPNPTVQLRKALNTNLDFFFQGVAAGCTQVFPYGRD train_WT_idx001217 train +tropinone Cc1ccc2c(C[C@H](N)C(=O)O)c[nH]c2c1 MPVDKNLRDLEPGIHTDLEGRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQHQTSELWLKLLAHELRAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVLETLTPSEYMGFRDVLGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAGQARLREVLEAPSLYEEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPVFERIYENTDRYWREYSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTGGSSGVGFLQQALALTFFPELFDVRTSVGVDNRPPQGSADAGKR train_WT_idx001220 train +tropinone O=O MPVDKNLRDLEPGIHTDLEGRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQHQTSELWLKLLAHELRAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVLETLTPSEYMGFRDVLGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAGQARLREVLEAPSLYEEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPVFERIYENTDRYWREYSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTGGSSGVGFLQQALALTFFPELFDVRTSVGVDNRPPQGSADAGKR train_WT_idx001221 train +nadph N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MPVDKNLRDLEPGIHTDLEGRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQHQTSELWLKLLAHELRAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVLETLTPSEYMGFRDVLGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAGQARLREVLEAPSLYEEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPVFERIYENTDRYWREYSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTGGSSGVGFLQQALALTFFPELFDVRTSVGVDNRPPQGSADAGKR train_WT_idx001222 train +pregnanediol N[C@@H](Cc1c[nH]c2ccc(F)cc12)C(=O)O MPVDKNLRDLEPGIHTDLEGRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQHQTSELWLKLLAHELRAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVLETLTPSEYMGFRDVLGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAGQARLREVLEAPSLYEEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPVFERIYENTDRYWREYSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTGGSSGVGFLQQALALTFFPELFDVRTSVGVDNRPPQGSADAGKR train_WT_idx001223 train +pregnanediol N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MSGCPFLGNNFGYTFKKLPVEGSEEDKSQTGVNRASKGGLIYGNYLHLEKVLNAQELQSETKGNKIHDEHLFIITHQAYELWFKQILWELDSVREIFQNGHVRDERNMLKVVSRMHRVSVILKLLVQQFSILETMTALDFNDFREYLSPASGFQSLQFRLLENKIGVLQNMRVPYNRRHYRDNFKGEENELLLKSEQEKTLLELVEAWLERTPGLEPHGFNFWGKLEKNITRGLEEEFIRIQAKEESEEKEEQVAEFQKQKEVLLSLFDEKRHEHLLSKGERRLSYRALQGALMIYFYREEPRFQVPFQLLTSLMDIDSLMTKWRYNHVCMVHRMLGSKAGTGGSSGYHYLRSTVSDRYKVFVDLFNLSTYLIPRHWIPKMNPTIHKFLYTAEYCDSSYFSSDESD train_WT_idx001224 train +3alpha-hydroxy-5beta-cholanate N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MLTVFSFCSYCVIRLPVCNRRKTAARGANPDPNSQPQLPRYRNGHPFSSVAVLISSLWRPNTLYPTPATDKRIPTHTYTHTHMQISIFLSLSLFSLVRSTIIHQESHVQLTPCPAHDGDTRRRISMSTSSDYGTGAPPASAVAAVADLCHIPVHHTQAPSKQADPPAPIKEEPAGPEEVVDSITPATEGELNYGSYLQLDRLLSSQTLQSRGPDGNPVHDEHLFIVIHQAYELWFKQILFELDSVLDVFKAGFVDEAKMRLLAARLQRINVIMNLLVDQISVLDTMTPRDFFSFRSFLGTASGFQSVQFRILENKIGVKKSLRIRYHSDDYKAALSGPDLKAVQDSEEQPSLFAMIESWLARTPGLKDGDFDFWTQFQANLHESWRAAWQRIEAEPNAHLQESMRAAQKETEAQFERIFDEDVHANELLKGNRRFSYPAFKALFFISFYRDFPRFHLAYDVLNQLEVLDKHLQKWRLNHVNLVQRMLGTKAGSGGSSGYHYLRSTLSDRYKVFLDLYNLSTYLVDDDCIPALPPHVKKLLNVPPES train_WT_idx001225 train +3alpha-hydroxy-5beta-cholanate O=O MFSAGHKIKGTVVLMPKNELEVNPDGSAVDNLNAFLGRSVSLQLISATKADAHGKGKVGKDTFLEGINTSLPTLGAGESAFNIHFEWDGSMGIPGAFYIKNYMQVEFFLKSLTLEAISNQGTIRFVCNSWVYNTKLYKSVRIFFANHTYVPSETPAPLVSYREEELKSLRGNGTGERKEYDRIYDYDVYNDLGNPDKSEKLARPVLGGSSTFPYPRRGRTGRGPTVTDPNTEKQGEVFYVPRDENLGHLKSKDALEIGTKSLSQIVQPAFESAFDLKSTPIEFHSFQDVHDLYEGGIKLPRDVISTIIPLPVIKELYRTDGQHILKFPQPHVVQVSQSAWMTDEEFAREMIAGVNPCVIRGLEEFPPKSNLDPAIYGDQSSKITADSLDLDGYTMDEALGSRRLFMLDYHDIFMPYVRQINQLNSAKTYATRTILFLREDGTLKPVAIELSLPHSAGDLSAAVSQVVLPAKEGVESTIWLLAKAYVIVNDSCYHQLMSHWLNTHAAMEPFVIATHRHLSVLHPIYKLLTPHYRNNMNINALARQSLINANGIIETTFLPSKYSVEMSSAVYKNWVFTDQALPADLIKRGVAIKDPSTPHGVRLLIEDYPYAADGLEIWAAIKTWVQEYVPLYYARDDDVKNDSELQHWWKEAVEKGHGDLKDKPWWPKLQTLEDLVEVCLIIIWIASALHAAVNFGQYPYGGLIMNRPTASRRLLPEKGTPEYEEMINNHEKAYLRTITSKLPTLISLSVIEILSTHASDEVYLGQRDNPHWTSDSKALQAFQKFGNKLKEIEEKLVRRNNDPSLQGNRLGPVQLPYTLLYPSSEEGLTFRGIPNSISI train_WT_idx001226 train +epitestosterone Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1 MFSAGHKIKGTVVLMPKNELEVNPDGSAVDNLNAFLGRSVSLQLISATKADAHGKGKVGKDTFLEGINTSLPTLGAGESAFNIHFEWDGSMGIPGAFYIKNYMQVEFFLKSLTLEAISNQGTIRFVCNSWVYNTKLYKSVRIFFANHTYVPSETPAPLVSYREEELKSLRGNGTGERKEYDRIYDYDVYNDLGNPDKSEKLARPVLGGSSTFPYPRRGRTGRGPTVTDPNTEKQGEVFYVPRDENLGHLKSKDALEIGTKSLSQIVQPAFESAFDLKSTPIEFHSFQDVHDLYEGGIKLPRDVISTIIPLPVIKELYRTDGQHILKFPQPHVVQVSQSAWMTDEEFAREMIAGVNPCVIRGLEEFPPKSNLDPAIYGDQSSKITADSLDLDGYTMDEALGSRRLFMLDYHDIFMPYVRQINQLNSAKTYATRTILFLREDGTLKPVAIELSLPHSAGDLSAAVSQVVLPAKEGVESTIWLLAKAYVIVNDSCYHQLMSHWLNTHAAMEPFVIATHRHLSVLHPIYKLLTPHYRNNMNINALARQSLINANGIIETTFLPSKYSVEMSSAVYKNWVFTDQALPADLIKRGVAIKDPSTPHGVRLLIEDYPYAADGLEIWAAIKTWVQEYVPLYYARDDDVKNDSELQHWWKEAVEKGHGDLKDKPWWPKLQTLEDLVEVCLIIIWIASALHAAVNFGQYPYGGLIMNRPTASRRLLPEKGTPEYEEMINNHEKAYLRTITSKLPTLISLSVIEILSTHASDEVYLGQRDNPHWTSDSKALQAFQKFGNKLKEIEEKLVRRNNDPSLQGNRLGPVQLPYTLLYPSSEEGLTFRGIPNSISI train_WT_idx001227 train +nadph CCCCC/C=C\C/C=C\CCCCCCCC(=O)[O-] MFSAGHKIKGTVVLMPKNELEVNPDGSAVDNLNAFLGRSVSLQLISATKADAHGKGKVGKDTFLEGINTSLPTLGAGESAFNIHFEWDGSMGIPGAFYIKNYMQVEFFLKSLTLEAISNQGTIRFVCNSWVYNTKLYKSVRIFFANHTYVPSETPAPLVSYREEELKSLRGNGTGERKEYDRIYDYDVYNDLGNPDKSEKLARPVLGGSSTFPYPRRGRTGRGPTVTDPNTEKQGEVFYVPRDENLGHLKSKDALEIGTKSLSQIVQPAFESAFDLKSTPIEFHSFQDVHDLYEGGIKLPRDVISTIIPLPVIKELYRTDGQHILKFPQPHVVQVSQSAWMTDEEFAREMIAGVNPCVIRGLEEFPPKSNLDPAIYGDQSSKITADSLDLDGYTMDEALGSRRLFMLDYHDIFMPYVRQINQLNSAKTYATRTILFLREDGTLKPVAIELSLPHSAGDLSAAVSQVVLPAKEGVESTIWLLAKAYVIVNDSCYHQLMSHWLNTHAAMEPFVIATHRHLSVLHPIYKLLTPHYRNNMNINALARQSLINANGIIETTFLPSKYSVEMSSAVYKNWVFTDQALPADLIKRGVAIKDPSTPHGVRLLIEDYPYAADGLEIWAAIKTWVQEYVPLYYARDDDVKNDSELQHWWKEAVEKGHGDLKDKPWWPKLQTLEDLVEVCLIIIWIASALHAAVNFGQYPYGGLIMNRPTASRRLLPEKGTPEYEEMINNHEKAYLRTITSKLPTLISLSVIEILSTHASDEVYLGQRDNPHWTSDSKALQAFQKFGNKLKEIEEKLVRRNNDPSLQGNRLGPVQLPYTLLYPSSEEGLTFRGIPNSISI train_WT_idx001228 train +5beta-pregnane-3,20-dione O=[N+]([O-])c1ccc(O)c(O)c1 MSNEIPKPVAPAPDILRCAYAELVVTDLAKSRNFYVDVLGLHVSYEDENQIYLRSFEEFIHHNLVLTKGPVAALKAMAFRVRTPEDVDKAEAYYQELGCRTERRKDGFVKGIGDALRVEDPLGFPYEFFFETTHVERLHMRYDLYSAGELVRLDHFNQVTPDVPRGRKYLEDLGFRVTEDIQDDEGTTYAAWMHRKGTVHDTALTGGNGPRLHHVAFSTHEKHNIIQICDKMGALRISDRIERGPGRHGVSNAFYLYILDPDNHRIEIYTQDYYTGDPDNPTITWNVHDNQRRDWWGNPVVPSWYTEASKVLDLDGNVQEIIERTDDSELEVTIGADGFSFTRAGDEDGSYHGQASKGFKLGNQL train_WT_idx001230 train +5beta-pregnane-3,20-dione O=C(O)Cc1ccc(O)c(O)c1 MSNEIPKPVAPAPDILRCAYAELVVTDLAKSRNFYVDVLGLHVSYEDENQIYLRSFEEFIHHNLVLTKGPVAALKAMAFRVRTPEDVDKAEAYYQELGCRTERRKDGFVKGIGDALRVEDPLGFPYEFFFETTHVERLHMRYDLYSAGELVRLDHFNQVTPDVPRGRKYLEDLGFRVTEDIQDDEGTTYAAWMHRKGTVHDTALTGGNGPRLHHVAFSTHEKHNIIQICDKMGALRISDRIERGPGRHGVSNAFYLYILDPDNHRIEIYTQDYYTGDPDNPTITWNVHDNQRRDWWGNPVVPSWYTEASKVLDLDGNVQEIIERTDDSELEVTIGADGFSFTRAGDEDGSYHGQASKGFKLGNQL train_WT_idx001231 train +nadp+ O=C(O)CCc1cccc([O-])c1O MHAYLHCLSHSPLVGYVDPAQEVLDEVNGVIASARERIAAFSPELVVLFAPDHYNGFFYDVMPPFCLGVGATAIGDFGSAAGELPVPVELAEACAHAVMKSGIDLAVSYCMQVDHGFAQPLEFLLGGLDKVPVLPVFINGVATPLPGFQRTRMLGEAIGRFTSTLNKRVLFLGSGGLSHQPPVPELAKADAHMRDRLLGSGKDLPASERELRQQRVISAAEKFVEDQRTLHPLNPIWDNQFMTLLEQGRIQELDAVSNEELSAIAGKSTHEIKTWVAAFAAISAFGNWRSEGRYYRPIPEWIAGFGSLSARTEN train_WT_idx001232 train +nadp+ [Fe+2] MAEAVLRVARRQLSQRGGSGAPILLRQMFEPVSCTFTYLLGDRESREAVLIDPVLETAPRDAQLIKELGLRLLYAVNTHCHADHITGSGLLRSLLPGCQSVISRLSGAQADLHIEDGDSIRFGRFALETRASPGHTPGCVTFVLNDHSMAFTGDALLIRGCGRTDFQQGCAKTLYHSVHEKIFTLPGDCLIYPAHDYHGFTVSTVEEERTLNPRLTLSCEEFVKIMGNLNLPKPQQIDFAVPANMRCGVQTPTA train_WT_idx001233 train +nadp+ Oc1ccccc1O MKKGVLRPGHIQLRVLNLESALAHYRDLLGLIEVDRDDFGRVYLKAWTEVDKFSLVLREADEPGMDFMGFKVVDEDALRQLERDLMAYGCAVEQLPAGELNSCGRRVRFQAPSGHHFELYADKEYTGKWGVNEVNPEAWPRDLKGMAAVRFDHALMYGDELPATYDLFTKVLGFYLAEQVLDENGTRVAQFLSLSTKAHDVAFIHHPEKGRLHHVSFHLETWEDVLRAADLISMTDTSIDIGPTRHGLTHGKTIYFFDPSGNRNEVFCGGDYNYPDHKPVTWTTDQLGKAIFYHDRILNERFMTVLT train_WT_idx001234 train +nadp+ O=[N+]([O-])c1ccc(O)c(O)c1 MKKGVLRPGHIQLRVLNLESALAHYRDLLGLIEVDRDDFGRVYLKAWTEVDKFSLVLREADEPGMDFMGFKVVDEDALRQLERDLMAYGCAVEQLPAGELNSCGRRVRFQAPSGHHFELYADKEYTGKWGVNEVNPEAWPRDLKGMAAVRFDHALMYGDELPATYDLFTKVLGFYLAEQVLDENGTRVAQFLSLSTKAHDVAFIHHPEKGRLHHVSFHLETWEDVLRAADLISMTDTSIDIGPTRHGLTHGKTIYFFDPSGNRNEVFCGGDYNYPDHKPVTWTTDQLGKAIFYHDRILNERFMTVLT train_WT_idx001235 train +5alpha-pregnan-3alpha,20alpha-diol N[C@@H](CS)C(=O)O MLTCNGSKSFQKFIKGVTNLMENGLFEEEIVCGIEKLLEELLEKKTWLPLDKQKANLTQYARHLLYEDPLKRFEVLALVWKDGQSTPLHDHDGTWGVEGVFSGRIMVKNFIQTKQLGNSLVYLTHTGNLYLGEGETDKVIPPADCHILEISKNESVITIHVYGKRLEKFKVYIPTEEKNVYMCETKYISYNS train_WT_idx001237 train +5alpha-pregnan-3alpha,20alpha-diol N[C@@H](CS)C(=O)O MELYECIQDIFGGLKNPSVKDLATSLKQIPNAAKLSQPYIKEPDQYAYGRNAIYRNNELEIIVINIPPNKETTVHDHGQSIGCAMVLEGKLLNSIYRSTGEHAELSNSYFVHEGECLISTKGLIHKMSNPTSERMVSLHVYSPPLEDMTVFEEQKEVLENS train_WT_idx001238 train +5alpha-pregnan-3alpha,20alpha-diol N[C@@H](CS)C(=O)O MNSDSDLQIAGDILEVPHLLQAPREHPATVAEFAGLLRSVAADRSEWGHLVRYDATTRWYHRLRTGPGYEVWLLSWVPGQGSGRHDHGPSSGVWTVLEGTLTEHTERGTRALDAGTQRVFAPGYVHEVVNDALGPAVSLHVYYPGLTEMPMHSPQCSAAAVTTG train_WT_idx001239 train +3alpha-hydroxy-5alpha-pregnan-20-one N[C@@H](CS)C(=O)O MGFEMKPEKEVLELISSKNQCKSNPNSVKKKNKNKNKKMMMTWRRKKIDSPADGITAVRRLFNTCKEVFSNGGPGVIPSEDKIQQLREILDDMKPEDVGLTPTMPYFRPNSGVEARSSPPITYLHLHQCDQFSIGIFCLPPSGVIPLHNHPGMTVFSKLLFGTMHIKSYDWVVDAPMRDSKTRLAKLKVDSTFTAPCNASILYPEDGGNMHRFTAITACAVLDVLGPPYCNPEGRHCTYFLEFPLDKLSSEDDDVLSSEEEKEGYAWLQERDDNPEDHTNVVGALYRGPKVED train_WT_idx001240 train +benzene dihydrodiol N[C@@H](CS)C(=O)O MGTDTVMSGRVRKDLSKTNPNGNIPENRSNSRKKIQRRSKKTLICPVQKLFDTCKKVFADGKSGTVPSQENIEMLRAVLDEIKPEDVGVNPKMSYFRSTVTGRSPLVTYLHIYACHRFSICIFCLPPSGVIPLHNHPEMTVFSKLLFGTMHIKSYDWVPDSPQPSSDTRLAKVKVDSDFTAPCDTSILYPADGGNMHCFTAKTACAVLDVIGPPYSDPAGRHCTYYFDYPFSSFSVDGVVVAEEEKEGYAWLKEREEKPEDLTVTALMYSGPTIKE train_WT_idx001241 train +17alpha-hydroxy-5alpha-androstan-3-one [Fe+2] MLSRLFKAGEKVLSNLVSKKDIYMASRNQEKSPKVQELYDLCKETFTGKAPSPASMAIQKLCSVLDSVSPADVGLEEVSQDDDRGYGVSGVSRFNRVGRWAQPITFLDIHECDTFTMCIFCFPTSSVIPLHDHPEMAVFSKILYGSLHVKAYDWVEPPCIITQDKGVPGSLPARLAKLVSDKVITPQSEIPALYPKTGGNLHCFTALTPCAVLDILSPPYKESVGRSCSYYMDYPFSTFALENGMKKVDEGKEDEYAWLVQIDTPDDLHMRPGSYTGPTIRV train_WT_idx001242 train +11beta,21-dihydroxy-5beta-pregnane-3,20-dione O=C1O[C@H]([C@@H](O)CO)C([O-])=C1O MPYFAQRLYNTCKASFSSDGPITEDALEKVRNVLEKIKPSDVGIEQDAQLARSRSGPLNERNGSNQSPPAIKYLHLHECDSFSIGIFCMPPSSMIPLHNHPGMTVLSKLVYGSMHVKSYDWLEPQLTEPEDPSQARPAKLVKDTEMTAQSPVTTLYPKSGGNIHCFKAITHCAILDILAPPYSSEHDRHCTYFRKSRREDLPGELEVDGEVVTDVTWLEEFQPPDDFVIRRIPYRGPVIRT train_WT_idx001243 train +17alpha,21-dihydroxy-5beta-pregnane-3,11,20-trione [Fe+2] MPYFIQRLFNTCKSSLSPNGPVSEEALDKVRNVLEKIKPSDVGLEQEAQLVRNWPGPGNERNGNHHSLPAIKYLQLHECDSFSIGIFCMPPGSIIPLHNHPGMTVLSKLVYGSMHVKSYDWAEPDQSELDDPLQARPAKLVKDIDMTSPSPATTLYPTTGGNIHCFKAITHCAIFDILSPPYSSTHGRHCNYFRKSPMLDLPGEIEVMNGEVISNVTWLEEYQPPDNFVIWRVPYRGPVIRK train_WT_idx001244 train +androst-4-ene-3,17-dione N[C@@H](CS)C(=O)O MPYFAQRLYNTCKASFSSDGPITEDALEKVRNVLEKIKPSDVGIEQDAQLARSRSGPLNERNGSNQSPPAIKYLHLHECDSFSIGIFCMPPSSMIPLHNHPGMTVLSKLVYGSMHVKSYDWLEPQLTEPEDPSQARPAKLVKDTEMTAQSPVTTLYPKSGGNIHCFKAITHCAILDILAPPYSSEHDRHCTYFRKSRREDLPGELEVDGEVVTDVTWLEEFQPPDDFVIRRIPYRGPVIRT train_WT_idx001245 train +5beta-androstane-3,17-dione O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 MKTLCTHSLPKEKMPYLLRSGEGERYLFGRQVATVMANGRSTGDLFEIVLLSGGKGDAFPLHVHKDTHEGILVLDGKLELTLDGERYLLISGDYANIPAGTPHSYRMQSHRTRLVSYTMKGNVAHLYSVIGNPYDHAEHPPYASEEVSNERFAEAAAVADIVFLDEAKPACSAKLAELTELPDGAVPYVLESGEGDRLLTGDQLHRIVAAQKNTDGQFIVVSSEGPKGDRIVDHYHEYHTETFYCLEGQMTMWTDGQEIQLNPGDFLHVPANTVHSYRLDSHYTKMVGVLVPGLFEPFFRTLGDPYEGHIFPCEPQALRFDRILQNIEALDLKVMKP train_WT_idx001246 train +5beta-androstane-3,17-dione O=O MTQTTHHTPDTARQADPFPVKGMDAVVFAVGNAKQAAHYYSTAFGMQLVAYSGPENGSRETASYVLTNGSARFVLTSVIKPATPWGHFLADHVAEHGDGVVDLAIEVPDARAAHAYAIEHGARSVAEPYELKDEHGTVVLAAIATYGKTRHTLVDRTGYDGPYLPGYVAAAPIVEPPAHRTFQAIDHCVGNVELGRMNEWVGFYNKVMGFTNMKEFVGDDIATEYSALMSKVVADGTLKVKFPINEPALAKKKSQIDEYLEFYGGAGVQHIALNTGDIVETVRTMRAAGVQFLDTPDSYYDTLGEWVGDTRVPVDTLRELKILADRDEDGYLLQIFTKPVQDRPTVFFEIIERHGSMGFGKGNFKALFEAIEREQEKRGNL train_WT_idx001247 train +5alpha-androstane-3,17-dione CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-] MGRYRIRVATGAWLFSGSYNRVQLWLVGTRGEAELELQLRPARGEEEEFDHDVAEDLGLLQFVRLRKHHWLVDDAWFCDRITVQGPGACAEVAFPCYRWVQGEDILSLPEGTARLPGDNALDMFQKHREKELKDRQQIYCWATWKEGLPLTIAADRKDDLPPNMRFHEEKRLDFEWTLKAGALEMALKRVYTLLSSWNCLEDFDQIFWGQKSALAEKVRQCWQDDELFSYQFLNGANPMLLRRSTSLPSRLVLPSGMEELQAQLEKELQNGSLFEADFILLDGIPANVIRGEKQYLAAPLVMLKMEPNGKLQPMVIQIQPPNPSSPTPTLFLPSDPPLAWLLAKSWVRNSDFQLHEIQYHLLNTHLVAEVIAVATMRCLPGLHPIFKFLIPHIRYTMEINTRARTQLISDGGIFDKAVSTGGGGHVQLLRRAAAQLTYCSLCPPDDLADRGLLGLPGALYAHDALRLWEIIARYVEGIVHLFYQRDDIVKGDPELQAWCREITEVGLCQAQDRGFPVSFQSQSQLCHFLTMCVFTCTAQHAAINQGQLDWYAWVPNAPCTMRMPPPTTKEDVTMATVMGSLPDVRQACLQMAISWHLSRRQPDMVPLGHHKEKYFSGPKPKAVLNQFRTDLEKLEKEITARNEQLDWPYEYLKPSCIENSVTI train_WT_idx001248 train +3beta-hydroxyandrost-5-en-17-one CCCCC[C@@H](/C=C/C=C\CCCCCCCC(=O)O)OO MGRYRIRVATGAWLFSGSYNRVQLWLVGTRGEAELELQLRPARGEEEEFDHDVAEDLGLLQFVRLRKHHWLVDDAWFCDRITVQGPGACAEVAFPCYRWVQGEDILSLPEGTARLPGDNALDMFQKHREKELKDRQQIYCWATWKEGLPLTIAADRKDDLPPNMRFHEEKRLDFEWTLKAGALEMALKRVYTLLSSWNCLEDFDQIFWGQKSALAEKVRQCWQDDELFSYQFLNGANPMLLRRSTSLPSRLVLPSGMEELQAQLEKELQNGSLFEADFILLDGIPANVIRGEKQYLAAPLVMLKMEPNGKLQPMVIQIQPPNPSSPTPTLFLPSDPPLAWLLAKSWVRNSDFQLHEIQYHLLNTHLVAEVIAVATMRCLPGLHPIFKFLIPHIRYTMEINTRARTQLISDGGIFDKAVSTGGGGHVQLLRRAAAQLTYCSLCPPDDLADRGLLGLPGALYAHDALRLWEIIARYVEGIVHLFYQRDDIVKGDPELQAWCREITEVGLCQAQDRGFPVSFQSQSQLCHFLTMCVFTCTAQHAAINQGQLDWYAWVPNAPCTMRMPPPTTKEDVTMATVMGSLPDVRQACLQMAISWHLSRRQPDMVPLGHHKEKYFSGPKPKAVLNQFRTDLEKLEKEITARNEQLDWPYEYLKPSCIENSVTI train_WT_idx001249 train +3beta-hydroxyandrost-5-en-17-one 3-sulfate CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-] MGLYRIRVSTGASLYAGSNNQVQLWLVGQHGEAALGKRLWPARGKETELKVEVPEYLGPLLFVKLRKRHLLKDDAWFCNWISVQGPGAGDEVRFPCYRWVEGNGVLSLPEGTGRTVGEDPQGLFQKHREEELEERRKLYRWGNWKDGLILNMAGAKLYDLPVDERFLEDKRVDFEVSLAKGLADLAIKDSLNVLTCWKDLDDFNRIFWCGQSKLAERVRDSWKEDALFGYQFLNGANPVVLRRSAHLPARLVFPPGMEELQAQLEKELEGGTLFEADFSLLDGIKANVILCSQQHLAAPLVMLKLQPDGKLLPMVIQLQLPRTGSPPPPLFLPTDPPMAWLLAKCWVRSSDFQLHELQSHLLRGHLMAEVIVVATMRCLPSIHPIFKLIIPHLRYTLEINVRARTGLVSDMGIFDQIMSTGGGGHVQLLKQAGAFLTYSSFCPPDDLADRGLLGVKSSFYAQDALRLWEIIYRYVEGIVSLHYKTDVAVKDDPELQTWCREITEIGLQGAQDRGFPVSLQARDQVCHFVTMCIFTCTGQHASVHLGQLDWYSWVPNAPCTMRLPPPTTKDATLETVMATLPNFHQASLQMSITWQLGRRQPVMVAVGQHEEEYFSGPEPKAVLKKFREELAALDKEIEIRNAKLDMPYEYLRPSVVENSVAI train_WT_idx001250 train +4-androsten-3alpha-ol-17-one Cc1cc([O-])cc(C(=O)O)c1O MSFTEKPAVTKERKEFYSKLESHDLAPLWEVLNEVVTTKPKSNCAPHLWEFEVAKEFLMEAGTLITAKEAERRVLILENPGLKGLSRITTSLYAGLQLILPGEVAPTHRHSQSALRFVVDGGGACTSVDGERTTMQVGDFVITPPWAWHDHVNDSDKPMIWMDGLDLPMVTLFDTSFAEGYGEDIQEITRPNGDSLARYGANMLPVDFKQKGLSSPIFNYPYERSREALEAMKKANEWDPCHGLKMQYINPLDGMAAMPTISSFIQLLPKEFRTQTYRSTDATVFSVIEGQGKTRIGDKVFFWKAKDTFVVPSWYPVEHEASSDAVLFSYSDRVAQQKLGFWRESRN train_WT_idx001252 train +4-androsten-3alpha-ol-17-one O=C(O)c1cc([O-])cc(Br)c1O MSFTEKPAVTKERKEFYSKLESHDLAPLWEVLNEVVTTKPKSNCAPHLWEFEVAKEFLMEAGTLITAKEAERRVLILENPGLKGLSRITTSLYAGLQLILPGEVAPTHRHSQSALRFVVDGGGACTSVDGERTTMQVGDFVITPPWAWHDHVNDSDKPMIWMDGLDLPMVTLFDTSFAEGYGEDIQEITRPNGDSLARYGANMLPVDFKQKGLSSPIFNYPYERSREALEAMKKANEWDPCHGLKMQYINPLDGMAAMPTISSFIQLLPKEFRTQTYRSTDATVFSVIEGQGKTRIGDKVFFWKAKDTFVVPSWYPVEHEASSDAVLFSYSDRVAQQKLGFWRESRN train_WT_idx001253 train +4-androsten-3alpha-ol-17-one O=C(O)c1cc([O-])cc(Br)c1O MNTAPNTQSTSARAAYYRRIDAFALTPLWESLHALVPKTPTTAIEPALWRYAEVRPLLAESGELISAMEAERRVLILENPALRGQSAITQSLYAGLQLILPGEVAPAHRHSQSALRLVLEGETAFTAVDGERIPMTPGDFIITPAHTWHDHGNTGNDAVVWLDGLDIPLVRFFEAGFAEKAEESVQRVSRAEGDSLARYGSNLVPLDSRRDAAQPSRLCHYPYKHTRAALADLARGDADPHYGHALRFNNPETGHSPMPTIGTFIQLLPAGFETRTRRSTDSTIVCCLEGGGTAQVGERTFQFAQNDIFVIPSWSALRLQAGPETVLFSYSDRPVQQALGLWKEERI train_WT_idx001255 train +estrone CC(C)c1cc([O-])cc(C(=O)O)c1O MNTAPNTQSTSARAAYYRRIDAFALTPLWESLHALVPKTPTTAIEPALWRYAEVRPLLAESGELISAMEAERRVLILENPALRGQSAITQSLYAGLQLILPGEVAPAHRHSQSALRLVLEGETAFTAVDGERIPMTPGDFIITPAHTWHDHGNTGNDAVVWLDGLDIPLVRFFEAGFAEKAEESVQRVSRAEGDSLARYGSNLVPLDSRRDAAQPSRLCHYPYKHTRAALADLARGDADPHYGHALRFNNPETGHSPMPTIGTFIQLLPAGFETRTRRSTDSTIVCCLEGGGTAQVGERTFQFAQNDIFVIPSWSALRLQAGPETVLFSYSDRPVQQALGLWKEERI train_WT_idx001256 train +estrone N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MAHAMENSWTISKEYHIDEEVGFALPNPQENLPDFYNDWMFIAKHLPDLIESGQLRERVEKLNMLSIDHLTDHKSQRLARLVLGCITMAYVWGKGHGDVRKVLPRNIAVPYCQLSKKLELPPILVYADCVLANWKKKDPNKPLTYENMDVLFSFRDGDCSKGFFLVSLLVEIAAASAIKVIPTVFKAMQMQERDTLLKALLEIASCLEKALQVFHQIHDHVNPKAFFSVLRIYLSGWKGNPQLSDGLVYEGFWEDPKEFAGGSAGQSSVFQCFDVLLGIQQTAGGGHAAQFLQDMRRYMPPAHRNFLCSLESNPSVREFVLSKGDAGLREAYDACVKALVSLRSYHLQIVTKYILIPASQQPKENKTSEDPSKLEAKGTGGTDLMNFLKTVRSTTEKSLLKEG train_WT_idx001257 train +(1s)-(+)-camphorquinone N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MALSKISPTEGSRRILEDHHIDEDVGFALPHPLVELPDAYSPWVLVARNLPVLIENGQLREEVEKLPTLSTDGLRGHRLQRLAHLALGYITMAYVWNRGDDDVRKVLPRNIAVPYCELSEKLGLPPILSYADCVLANWKKKDPNGPMTYENMDILFSFPGGDCDKGFFLVSLLVEIAASPAIKAIPTVSSAVERQDLKALEKALHDIATSLEKAKEIFKRMRDFVDPDTFFHVLRIYLSGWKCSSKLPEGLLYEGVWDTPKMFSGGSAGQSSIFQSLDVLLGIKHEAGKESPAEFLQEMREYMPPAHRNFLFFLESAPPVREFVISRHNEDLTKAYNECVNGLVSVRKFHLAIVDTYIMKPSKKKPTDGDKSEEPSNVESRGTGGTNPMTFLRSVKDTTEKALLSWP train_WT_idx001258 train +9,10-phenanthroquinone N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MEPQSQSMTLEVPLSLGRYHISEEYGFLLPNPLEALPDHYKPWMEIALRLPHLIENRQLRAHVYRMPLLDCRFLKSYREQRLAHMALAAITMGFVWQEGEGQPQKVLPRSLAIPFVEVSRNLGLPPILVHSDLVLTNWTKRNPEGPLEISNLETIISFPGGESLRGFILVTVLVEKAAVPGLKALVQGMEAIRQHSQDTLLEALQQLRLSIQDITRALAQMHDYVDPDIFYSVIRIFLSGWKDNPAMPVGLVYEGVATEPLKYSGGSAAQSSVLHAFDEFLGIEHCKESVGFLHRMRDYMPPSHKAFLEDLHVAPSLRDYILASGPGDCLMAYNQCVEALGELRSYHINVVARYIISAATRARSRGLTNPSPHALEDRGTGGTAMLSFLKSVREKTMEALLCPGA train_WT_idx001259 train +4-nitroacetophenone N[C@H](Cc1c[nH]c2ccccc12)C(=O)O MALSKISPTEGSRRILEDHHIDEDVGFALPHPLVELPDAYSPWVLVARNLPVLIENGQLREEVEKLPTLSTDGLRGHRLQRLAHLALGYITMAYVWNRGDDDVRKVLPRNIAVPYCELSEKLGLPPILSYADCVLANWKKKDPNGPMTYENMDILFSFPGGDCDKGFFLVSLLVEIAASPAIKAIPTVSSAVERQDLKALEKALHDIATSLEKAKEIFKRMRDFVDPDTFFHVLRIYLSGWKCSSKLPEGLLYEGVWDTPKMFSGGSAGQSSIFQSLDVLLGIKHEAGKESPAEFLQEMREYMPPAHRNFLFFLESAPPVREFVISRHNEDLTKAYNECVNGLVSVRKFHLAIVDTYIMKPSKKKPTDGDKSEEPSNVESRGTGGTNPMTFLRSVKDTTEKALLSWP train_WT_idx001262 train +4-nitroacetophenone N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MRYTPEVSLDEYGVSLQNGFLPHSPPLKTMESPYYWPWEHIVSDLPDHIRFRTIRQAVETLPVLSTSKLQGEPEWRRAYLLLAYLTHAYIWGGEKPKDVLPPAISSPFLEVSSHLELPPCATYAALNLWNYATSDPNADLTDPDLLSVTASFTGTKDEEWFLMISVALEAKGAQLIPLMLDTIHAVSIDDAQLACDSLLALSEGLKELRKLLERMYEKNRPSVFYHQLRPLLAGSKNMASAGLPNGVFYDIGDGQGQWHQYSGGSNAQSSLIQTFDIFLGVEHIATGGMKTNDAVQPRAKNGFMQEMRNYMPGPHRRFLEMLTRVSNVRAYALSHKANSPIRDAYNAAVMSLGVFRDSHIQIVTRYIIMAAKAKPPTNESTQVNLATSTTTHMRDKNEKLTGGIHGTGGTDLIPFLKQTRDTTKATASYD train_WT_idx001264 train +4-nitroacetophenone N[C@H](Cc1c[nH]c2ccccc12)C(=O)O MRYTPEVSLDEYGVSLQNGFLPHSPPLKTMESPYYWPWEHIVSDLPDHIRFRTIRQAVETLPVLSTSKLQGEPEWRRAYLLLAYLTHAYIWGGEKPKDVLPPAISSPFLEVSSHLELPPCATYAALNLWNYATSDPNADLTDPDLLSVTASFTGTKDEEWFLMISVALEAKGAQLIPLMLDTIHAVSIDDAQLACDSLLALSEGLKELRKLLERMYEKNRPSVFYHQLRPLLAGSKNMASAGLPNGVFYDIGDGQGQWHQYSGGSNAQSSLIQTFDIFLGVEHIATGGMKTNDAVQPRAKNGFMQEMRNYMPGPHRRFLEMLTRVSNVRAYALSHKANSPIRDAYNAAVMSLGVFRDSHIQIVTRYIIMAAKAKPPTNESTQVNLATSTTTHMRDKNEKLTGGIHGTGGTDLIPFLKQTRDTTKATASYD train_WT_idx001265 train +nadh N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MALKEKSHLENPRSILEKFHVSEEFGFVLSDPLVELPEYYAPWMKIATELTSLIETKQLHAEVQKLPLLTIDQLQGHRELRLAHLALGFITMGYVWQEGDKNAAKILPKKIAVPFCQISEKLDLPPVLVYADCILANWKKKDPNRPMDLENLDTIVSLPGGDNSKAFFLVSLLVELAAASAVKVIPVIMDALSREDASSLQIALHELTSSVQKTQDAFTLIHDHVDSTCYYETLRIFLSGWKDNPLLPDGLLYEGVWKTPKEFSGGSAAQSTIIQCFDLLLGIQHSSRDEAAANFLKRMRDYMPPAHRDFLQLVASGPTVRPFVLSKGDPDLQKAFDKCVSALVALRNYHLKVVAKYIVWPGQKLQREENQKEGLQKELVALEKGTGGTGFMQFLKTVRDSTRKSLLKEY train_WT_idx001266 train +nadh N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MALLMNPLSNLETYNISEDLGFILEDPLEELPDPYQPWIRLAKNLPSLIDDQQLRDEVKKLPELSICHLQGHKELRLAHLALGCITMGYVWEGGDKDVTQVLPRIIAVPFCEISKKLGLPPIMVYADCVLANWKKKDPSGPMTYDNMETLFAFPGGDCSKGFFLVSLLVERAAASAVKVIPDIFDAIINKNCNVLKEGLRTVSSSLREAEQTFHLVHEYVDPIDFFKILRIYLSGWKGNSLLPEGLKYEGVWNNPRKFSGGSAAQSSIIQCFDALLGIQHGSVHENSSAQFLQEMRDYMPPSHKAFLEAVASGPSVREFILSSKDADLKKIYDECVRALVDLRNYHLKVVAKYIIIPSSQLKNNANRKEVKEDEEKGTGGTDLMSFLKSVRDTTKKACL train_WT_idx001267 train +nadh N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MELDKEEPEKPLPFTLRRFCISEDFGFLLPNPLTELPDDYRPWMEIASNLPQLIESCQLRARVDKMPLLSCQSLKSYREQHLAHLVLSFITMGYVWQGGEKNTVQVLPRNLALPFVEVSQSLGLPAILVHSDFVLVNWKKKNPDGPLEIGNLDTIVSLPGGDSLKGFILVTWLVEKAAVPGIKALVQAVNAILQSKEDSLCQAMQQLAGSIDEMTWALRQMHDYVDPAIFYAVIRIFLSGWKDNSAMPEGLIYEGISAEPLKYSGGSAAQSTALQVFDELLGIHHNKQSAAFLHRMRNYMPPLHKAFIEEIRAAPSLRQHILSSENSQLYGAYNKCVTALVELRTHHIIIVTKYIITAAANAKANRGKPDQQLGHLPGPPQSLEKRGTGGSGILSFLKSVRDTTKEAMINRGI train_WT_idx001268 train +nadh N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O METQNMNLKKPMLFTLEKFHISEDYGFILPDPLQELSHYYMPWMEIASNLPLMIENHELRVRVDTMPLLSCHFLKGHREQYLAHLLLSCITMGYVWQEGEKHIPKVLPRNLALPFVEISRTLGLPPILVHSDLVLTNWKKKDPNGPLEIRNLDTIVSFPGGESLKGFVLVTLLVEKAAVPGIKALVKAINAILQSNEDVLLQALQQLRTSIDEMAKALRQMHDYVDPAIFYAVIRIFLSGWQDNPAIPDGLIYEGVSEEPLKYSGGSAAQSTVFHAFDELLGVCHSKESTTFLHRMREYMPPSHRAFLEEIHSAPSLKEFILSSRSCLLHEAYNQCVKALAELRSHHINIVAKYLLTGAAKAKDGGLDCLTGPPQALAEKGTGGTVVFSFLKSVRNTTLEGIID train_WT_idx001269 train +nadh N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MENQDINPKEFYVSEQYGFILQDPLEKLPEYYKPWMTIAGDLCNLIKNKQIREAVRQMPELSLKYLSGHREQRLARLILGHIVMGYVWQDGEQGAVKVLPRCLAVPYFTLSEVLGMPPILVHADLVLANWRRKNPHGPLTMENLTTIVSLPGGDSLQGFALVTLMVEVAAIPGVQAVCQAVNSLVCQDEPRLLQALKDLTESINRMSDALKLMHDYVDSDIFYNTIRLFLSGWKDNPSMPEGLRYEGVAETPFSFSGGSAAQSSVFQAFDELLGIKHRSDSADFLLRMREYMPPAHRHFVERIGKAPSLPGYVQESGDPELLSAFNECVLSLTDFRSLHIRIVCKYVSAAGNRSKMLGKMEQHLHERGTGGSNIMSFLKNVRGTCKEGVLNNDTQEDC train_WT_idx001270 train +nadh OCCc1c[nH]c2ccccc12 MAHAMENSWTISKEYHIDEEVGFALPNPQENLPDFYNDWMFIAKHLPDLIESGQLRERVEKLNMLSIDHLTDHKSQRLARLVLGCITMAYVWGKGHGDVRKVLPRNIAVPYCQLSKKLELPPILVYADCVLANWKKKDPNKPLTYENMDVLFSFRDGDCSKGFFLVSLLVEIAAASAIKVIPTVFKAMQMQERDTLLKALLEIASCLEKALQVFHQIHDHVNPKAFFSVLRIYLSGWKGNPQLSDGLVYEGFWEDPKEFAGGSAGQSSVFQCFDVLLGIQQTAGGGHAAQFLQDMRRYMPPAHRNFLCSLESNPSVREFVLSKGDAGLREAYDACVKALVSLRSYHLQIVTKYILIPASQQPKENKTSEDPSKLEAKGTGGTDLMNFLKTVRSTTEKSLLKEG train_WT_idx001271 train +nadh O=O MAHAMENSWTISKEYHIDEEVGFALPNPQENLPDFYNDWMFIAKHLPDLIESGQLRERVEKLNMLSIDHLTDHKSQRLARLVLGCITMAYVWGKGHGDVRKVLPRNIAVPYCQLSKKLELPPILVYADCVLANWKKKDPNKPLTYENMDVLFSFRDGDCSKGFFLVSLLVEIAAASAIKVIPTVFKAMQMQERDTLLKALLEIASCLEKALQVFHQIHDHVNPKAFFSVLRIYLSGWKGNPQLSDGLVYEGFWEDPKEFAGGSAGQSSVFQCFDVLLGIQQTAGGGHAAQFLQDMRRYMPPAHRNFLCSLESNPSVREFVLSKGDAGLREAYDACVKALVSLRSYHLQIVTKYILIPASQQPKENKTSEDPSKLEAKGTGGTDLMNFLKTVRSTTEKSLLKEG train_WT_idx001272 train +nadh N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MEPHRPNVKTAVPLSLESYHISEEYGFLLPDSLKELPDHYRPWMEIANKLPQLIDAHQLQAHVDKMPLLSCQFLKGHREQRLAHLVLSFLTMGYVWQEGEAQPAEVLPRNLALPFVEVSRNLGLPPILVHSDLVLTNWTKKDPDGFLEIGNLETIISFPGGESLHGFILVTALVEKEAVPGIKALVQATNAILQPNQEALLQALQRLRLSIQDITKTLGQMHDYVDPDIFYAGIRIFLSGWKDNPAMPAGLMYEGVSQEPLKYSGGSAAQSTVLHAFDEFLGIRHSKESGDFLYRMRDYMPPSHKAFIEDIHSAPSLRDYILSSGQDHLLTAYNQCVQALAELRSYHITMVTKYLITAAAKAKHGKPNHLPGPPQALKDRGTGGTAVMSFLKSVRDKTLESILHPRG train_WT_idx001273 train +d-xylose COc1ccc2[nH]cc(CC(N)C(=O)O)c2c1 MEPHRPNVKTAVPLSLESYHISEEYGFLLPDSLKELPDHYRPWMEIANKLPQLIDAHQLQAHVDKMPLLSCQFLKGHREQRLAHLVLSFLTMGYVWQEGEAQPAEVLPRNLALPFVEVSRNLGLPPILVHSDLVLTNWTKKDPDGFLEIGNLETIISFPGGESLHGFILVTALVEKEAVPGIKALVQATNAILQPNQEALLQALQRLRLSIQDITKTLGQMHDYVDPDIFYAGIRIFLSGWKDNPAMPAGLMYEGVSQEPLKYSGGSAAQSTVLHAFDEFLGIRHSKESGDFLYRMRDYMPPSHKAFIEDIHSAPSLRDYILSSGQDHLLTAYNQCVQALAELRSYHITMVTKYLITAAAKAKHGKPNHLPGPPQALKDRGTGGTAVMSFLKSVRDKTLESILHPRG train_WT_idx001274 train +d-xylose Cc1ccc2[nH]cc(CC(N)C(=O)O)c2c1 MEPHRPNVKTAVPLSLESYHISEEYGFLLPDSLKELPDHYRPWMEIANKLPQLIDAHQLQAHVDKMPLLSCQFLKGHREQRLAHLVLSFLTMGYVWQEGEAQPAEVLPRNLALPFVEVSRNLGLPPILVHSDLVLTNWTKKDPDGFLEIGNLETIISFPGGESLHGFILVTALVEKEAVPGIKALVQATNAILQPNQEALLQALQRLRLSIQDITKTLGQMHDYVDPDIFYAGIRIFLSGWKDNPAMPAGLMYEGVSQEPLKYSGGSAAQSTVLHAFDEFLGIRHSKESGDFLYRMRDYMPPSHKAFIEDIHSAPSLRDYILSSGQDHLLTAYNQCVQALAELRSYHITMVTKYLITAAAKAKHGKPNHLPGPPQALKDRGTGGTAVMSFLKSVRDKTLESILHPRG train_WT_idx001275 train +d-xylose Cn1cc(C[C@@H](N)C(=O)O)c2ccccc21 MEPHRPNVKTAVPLSLESYHISEEYGFLLPDSLKELPDHYRPWMEIANKLPQLIDAHQLQAHVDKMPLLSCQFLKGHREQRLAHLVLSFLTMGYVWQEGEAQPAEVLPRNLALPFVEVSRNLGLPPILVHSDLVLTNWTKKDPDGFLEIGNLETIISFPGGESLHGFILVTALVEKEAVPGIKALVQATNAILQPNQEALLQALQRLRLSIQDITKTLGQMHDYVDPDIFYAGIRIFLSGWKDNPAMPAGLMYEGVSQEPLKYSGGSAAQSTVLHAFDEFLGIRHSKESGDFLYRMRDYMPPSHKAFIEDIHSAPSLRDYILSSGQDHLLTAYNQCVQALAELRSYHITMVTKYLITAAAKAKHGKPNHLPGPPQALKDRGTGGTAVMSFLKSVRDKTLESILHPRG train_WT_idx001278 train +nadph N[C@H](Cc1c[nH]c2ccccc12)C(=O)O MEPHRPNVKTAVPLSLESYHISEEYGFLLPDSLKELPDHYRPWMEIANKLPQLIDAHQLQAHVDKMPLLSCQFLKGHREQRLAHLVLSFLTMGYVWQEGEAQPAEVLPRNLALPFVEVSRNLGLPPILVHSDLVLTNWTKKDPDGFLEIGNLETIISFPGGESLHGFILVTALVEKEAVPGIKALVQATNAILQPNQEALLQALQRLRLSIQDITKTLGQMHDYVDPDIFYAGIRIFLSGWKDNPAMPAGLMYEGVSQEPLKYSGGSAAQSTVLHAFDEFLGIRHSKESGDFLYRMRDYMPPSHKAFIEDIHSAPSLRDYILSSGQDHLLTAYNQCVQALAELRSYHITMVTKYLITAAAKAKHGKPNHLPGPPQALKDRGTGGTAVMSFLKSVRDKTLESILHPRG train_WT_idx001279 train +nadph N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MQEGTFFYSSKSGGSFGKTMETSNNHGPKQLPFTLKRFHISEEYGFILPNPLQELPPFYGPWMEIARQLPDLIEDHELRSCVDKMPLLSSQYLQGYRELVLAHLVLSSITMGYVWQEGEKGVAKILPRNLAIPFWEISQTLGVPPILLHMDFILVNWKKKDPYGNLDPIVHLPGGEASRGFMLISFLVENAAAPGIKAVAQAINGLLLFDNNMLEEALRELTNTFKAMMTTLKKIHDHVDPAVFYGVTRIFFSGWKDSPVLPDGLIYEGVSEKPLLYSGGSAAQSTTLHAFDELLGIQHCKESTAFLQRMREYMPRDHRAFIEEMQSLPPLRCHVVSCGSAVLRSAYNECVAALSELRTYHLTVVTKYVIIASHKAKGKPSAPGSVHTLSFLDETGTGGSRIASFLKSTRDAARKAVIMS train_WT_idx001281 train +nadph N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MPGSIQLSDYHVSRDTGFLLENPQEYLPDYFEPWNRVAKRMPDLVSRHSMREAVEEMPLLDHSRLTGYRQKRLAHMQLVLITSGYLWQEGDAGVVQRLPECVAVPLWHVSNKLGLKPVICHPDMCLANWKYTEDQRDIEVIYTVPGGSSSVWFFKVTCFVEMAFAKGLQSVQEVLDGVMEDDNVKVTSGLTGMTITVGNMQSAMKRMHEHLSVPTFYNTVRPYLCGWGGPSSPLPNGLIFEGVSEKPFQVIGGSTAQSTTLQLMDILLGVTHSPDKQAFLNEMRNYMPPGHRQLLLDVMDMPRKLTCMVADSEDSELTTAYSKCLAAVTQFRSYHIQMVTKYVVSASKKGSRENSYLANMGTGGTDLLPFLKALRDDTKKAVNQQ train_WT_idx001282 train +nadph Cc1ccc2[nH]cc(CC(N)C(=O)O)c2c1 MAHAMENSWTISKEYHIDEEVGFALPNPQENLPDFYNDWMFIAKHLPDLIESGQLRERVEKLNMLSIDHLTDHKSQRLARLVLGCITMAYVWGKGHGDVRKVLPRNIAVPYCQLSKKLELPPILVYADCVLANWKKKDPNKPLTYENMDVLFSFRDGDCSKGFFLVSLLVEIAAASAIKVIPTVFKAMQMQERDTLLKALLEIASCLEKALQVFHQIHDHVNPKAFFSVLRIYLSGWKGNPQLSDGLVYEGFWEDPKEFAGGSAGQSSVFQCFDVLLGIQQTAGGGHAAQFLQDMRRYMPPAHRNFLCSLESNPSVREFVLSKGDAGLREAYDACVKALVSLRSYHLQIVTKYILIPASQQPKENKTSEDPSKLEAKGTGGTDLMNFLKTVRSTTEKSLLKEG train_WT_idx001283 train +nadph N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O MAHAMENSWTISKEYHIDEEVGFALPNPQENLPDFYNDWMFIAKHLPDLIESGQLRERVEKLNMLSIDHLTDHKSQRLARLVLGCITMAYVWGKGHGDVRKVLPRNIAVPYCQLSKKLELPPILVYADCVLANWKKKDPNKPLTYENMDVLFSFRDGDCSKGFFLVSLLVEIAAASAIKVIPTVFKAMQMQERDTLLKALLEIASCLEKALQVFHQIHDHVNPKAFFSVLRIYLSGWKGNPQLSDGLVYEGFWEDPKEFAGGSAGQSSVFQCFDVLLGIQQTAGGGHAAQFLQDMRRYMPPAHRNFLCSLESNPSVREFVLSKGDAGLREAYDACVKALVSLRSYHLQIVTKYILIPASQQPKENKTSEDPSKLEAKGTGGTDLMNFLKTVRSTTEKSLLKEG train_WT_idx001284 train +nadph Nc1c(O)cccc1C(=O)O MLTYGAPFNFPRWIDEHAHLLKPPVGNRQVWQDSDFIVTVVGGPNHRTDYHDDPLEEFFYQLRGNAYLNLWVDGRRERADLKEGDIFLLPPHVRHSPQRPEAGSACLVIERQRPAGMLDGFEWYCDACGHLVHRVEVQLKSIVTDLPPLFESFYASEDKRRCPHCGQVHPGRAA train_WT_idx001285 train +nadph CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1 MDIIFGRNRKEQLEPVRAKVTGKIPAWLQGTLLRNGPGMHTVGESRYNHWFDGLALLHSFTIRDGEVYYRSKYLRSDTYNTNIEANRIVVSEFGTMAYPDPCKNIFSKAFSYLSHTIPDFTDNCLINIMKCGEDFYATSETNYIRKINPQTLETLEKVDYRKYVAVNLATSHPHYDEAGNVLNMGTSIVEKGKTKYVIFKIPATVPEGKKQGKSPWKHTEVFCSIPSRSLLSPSYYHSFGVTENYVIFLEQPFRLDILKMATAYIRRMSWASCLAFHREEKTYIHIIDQRTRQPVQTKFYTDAMVVFHHVNAYEEDGCIVFDVIAYEDNSLYQLFYLANLNQDFKENSRLTSVPTLRRFAVPLHVDKNAEVGTNLIKVASTTATALKEEDGQVYCQPEFLYEGLELPRVNYAHNGKQYRYVFATGVQWSPIPTKIIKYDILTKSSLKWREDDCWPAEPLFVPAPGAKDEDDGVILSAIVSTDPQKLPFLLILDAKSFTELARASVDVDMHMDLHGLFITDMDWDTKKQAASEEQRDRASDCHGAPLT train_WT_idx001286 train +nadph CCC[N+](=O)[O-] MHFPGHSSKKEESAQAALTKLNSWFPTTKNPVIISAPMYLIANGTLAAEVSKAGGIGFVAGGSDFRPGSSHLTALSTELASARSRLGLTDRPLTPLPGIGVGLILTHTISVPYVTDTVLPILIEHSPQAVWLFANDPDFEASSEPGAKGTAKQIIEALHASGFVVFFQVGTVKDARKAAADGADVIVAQGIDAGGHQLATGSGIVSLVPEVRDMLDREFKEREVVVVAAGGVADGRGVVGALGLGAEGVVLGTRFTVAVEASTPEFRRKVILETNDGGLNTVKSHFHDQINCNTIWHNVYDGRAVRNASYDDHAAGVPFEENHKKFKEAASSGDNSRAVTWSGTAVGLIKDQRPAGDIVRELREEAKERIKKIQAFAA train_WT_idx001288 train +nadph CCCC[N+](=O)[O-] MHFPGHSSKKEESAQAALTKLNSWFPTTKNPVIISAPMYLIANGTLAAEVSKAGGIGFVAGGSDFRPGSSHLTALSTELASARSRLGLTDRPLTPLPGIGVGLILTHTISVPYVTDTVLPILIEHSPQAVWLFANDPDFEASSEPGAKGTAKQIIEALHASGFVVFFQVGTVKDARKAAADGADVIVAQGIDAGGHQLATGSGIVSLVPEVRDMLDREFKEREVVVVAAGGVADGRGVVGALGLGAEGVVLGTRFTVAVEASTPEFRRKVILETNDGGLNTVKSHFHDQINCNTIWHNVYDGRAVRNASYDDHAAGVPFEENHKKFKEAASSGDNSRAVTWSGTAVGLIKDQRPAGDIVRELREEAKERIKKIQAFAA train_WT_idx001289 train +nadph CCCCCC[N+](=O)[O-] MHFPGHSSKKEESAQAALTKLNSWFPTTKNPVIISAPMYLIANGTLAAEVSKAGGIGFVAGGSDFRPGSSHLTALSTELASARSRLGLTDRPLTPLPGIGVGLILTHTISVPYVTDTVLPILIEHSPQAVWLFANDPDFEASSEPGAKGTAKQIIEALHASGFVVFFQVGTVKDARKAAADGADVIVAQGIDAGGHQLATGSGIVSLVPEVRDMLDREFKEREVVVVAAGGVADGRGVVGALGLGAEGVVLGTRFTVAVEASTPEFRRKVILETNDGGLNTVKSHFHDQINCNTIWHNVYDGRAVRNASYDDHAAGVPFEENHKKFKEAASSGDNSRAVTWSGTAVGLIKDQRPAGDIVRELREEAKERIKKIQAFAA train_WT_idx001290 train +nadph N=C(O)Cc1c[nH]c2ccccc12 MYDHFNSPSIDILYDYGPFLKKCEMTGGIGSYSAGTPTPRVAIVGAGISGLVAATELLRAGVKDVVLYESRDRIGGRVWSQVFDQTRPRYIAEMGAMRFPPSATGLFHYLKKFGISTSTTFPDPGVVDTELHYRGKRYHWPAGKKPPELFRRVYEGWQSLLSEGYLLEGGSLVAPLDITAMLKSGRLEEAAIAWQGWLNVFRDCSFYNAIVCIFTGRHPPGGDRWARPEDFELFGSLGIGSGGFLPVFQAGFTEILRMVINGYQSDQRLIPDGISSLAARLADQSFDGKALRDRVCFSRVGRISREAEKIIIQTEAGEQRVFDRVIVTSSNRAMQMIHCLTDSESFLSRDVARAVRETHLTGSSKLFILTRTKFWIKNKLPTTIQSDGLVRGVYCLDYQPDEPEGHGVVLLSYTWEDDAQKMLAMPDKKTRCQVLVDDLAAIHPTFASYLLPVDGDYERYVLHHDWLTDPHSAGAFKLNYPGEDVYSQRLFFQPMTANSPNKDTGLYLAGCSCSFAGGWIEGAVQTALNSACAVLRSTGGQLSKGNPLDCINASYRY train_WT_idx001292 train +nadph O=C(O)C(=O)Cc1c[nH]c2ccccc12 MYDHFNSPSIDILYDYGPFLKKCEMTGGIGSYSAGTPTPRVAIVGAGISGLVAATELLRAGVKDVVLYESRDRIGGRVWSQVFDQTRPRYIAEMGAMRFPPSATGLFHYLKKFGISTSTTFPDPGVVDTELHYRGKRYHWPAGKKPPELFRRVYEGWQSLLSEGYLLEGGSLVAPLDITAMLKSGRLEEAAIAWQGWLNVFRDCSFYNAIVCIFTGRHPPGGDRWARPEDFELFGSLGIGSGGFLPVFQAGFTEILRMVINGYQSDQRLIPDGISSLAARLADQSFDGKALRDRVCFSRVGRISREAEKIIIQTEAGEQRVFDRVIVTSSNRAMQMIHCLTDSESFLSRDVARAVRETHLTGSSKLFILTRTKFWIKNKLPTTIQSDGLVRGVYCLDYQPDEPEGHGVVLLSYTWEDDAQKMLAMPDKKTRCQVLVDDLAAIHPTFASYLLPVDGDYERYVLHHDWLTDPHSAGAFKLNYPGEDVYSQRLFFQPMTANSPNKDTGLYLAGCSCSFAGGWIEGAVQTALNSACAVLRSTGGQLSKGNPLDCINASYRY train_WT_idx001293 train +nadph N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MYDHFNSPSIDILYDYGPFLKKCEMTGGIGSYSAGTPTPRVAIVGAGISGLVAATELLRAGVKDVVLYESRDRIGGRVWSQVFDQTRPRYIAEMGAMRFPPSATGLFHYLKKFGISTSTTFPDPGVVDTELHYRGKRYHWPAGKKPPELFRRVYEGWQSLLSEGYLLEGGSLVAPLDITAMLKSGRLEEAAIAWQGWLNVFRDCSFYNAIVCIFTGRHPPGGDRWARPEDFELFGSLGIGSGGFLPVFQAGFTEILRMVINGYQSDQRLIPDGISSLAARLADQSFDGKALRDRVCFSRVGRISREAEKIIIQTEAGEQRVFDRVIVTSSNRAMQMIHCLTDSESFLSRDVARAVRETHLTGSSKLFILTRTKFWIKNKLPTTIQSDGLVRGVYCLDYQPDEPEGHGVVLLSYTWEDDAQKMLAMPDKKTRCQVLVDDLAAIHPTFASYLLPVDGDYERYVLHHDWLTDPHSAGAFKLNYPGEDVYSQRLFFQPMTANSPNKDTGLYLAGCSCSFAGGWIEGAVQTALNSACAVLRSTGGQLSKGNPLDCINASYRY train_WT_idx001294 train +nadph N[C@@H](Cc1ccccc1)C(=O)O MYDHFNSPSIDILYDYGPFLKKCEMTGGIGSYSAGTPTPRVAIVGAGISGLVAATELLRAGVKDVVLYESRDRIGGRVWSQVFDQTRPRYIAEMGAMRFPPSATGLFHYLKKFGISTSTTFPDPGVVDTELHYRGKRYHWPAGKKPPELFRRVYEGWQSLLSEGYLLEGGSLVAPLDITAMLKSGRLEEAAIAWQGWLNVFRDCSFYNAIVCIFTGRHPPGGDRWARPEDFELFGSLGIGSGGFLPVFQAGFTEILRMVINGYQSDQRLIPDGISSLAARLADQSFDGKALRDRVCFSRVGRISREAEKIIIQTEAGEQRVFDRVIVTSSNRAMQMIHCLTDSESFLSRDVARAVRETHLTGSSKLFILTRTKFWIKNKLPTTIQSDGLVRGVYCLDYQPDEPEGHGVVLLSYTWEDDAQKMLAMPDKKTRCQVLVDDLAAIHPTFASYLLPVDGDYERYVLHHDWLTDPHSAGAFKLNYPGEDVYSQRLFFQPMTANSPNKDTGLYLAGCSCSFAGGWIEGAVQTALNSACAVLRSTGGQLSKGNPLDCINASYRY train_WT_idx001295 train +nadph O=O MYDHFNSPSIDILYDYGPFLKKCEMTGGIGSYSAGTPTPRVAIVGAGISGLVAATELLRAGVKDVVLYESRDRIGGRVWSQVFDQTRPRYIAEMGAMRFPPSATGLFHYLKKFGISTSTTFPDPGVVDTELHYRGKRYHWPAGKKPPELFRRVYEGWQSLLSEGYLLEGGSLVAPLDITAMLKSGRLEEAAIAWQGWLNVFRDCSFYNAIVCIFTGRHPPGGDRWARPEDFELFGSLGIGSGGFLPVFQAGFTEILRMVINGYQSDQRLIPDGISSLAARLADQSFDGKALRDRVCFSRVGRISREAEKIIIQTEAGEQRVFDRVIVTSSNRAMQMIHCLTDSESFLSRDVARAVRETHLTGSSKLFILTRTKFWIKNKLPTTIQSDGLVRGVYCLDYQPDEPEGHGVVLLSYTWEDDAQKMLAMPDKKTRCQVLVDDLAAIHPTFASYLLPVDGDYERYVLHHDWLTDPHSAGAFKLNYPGEDVYSQRLFFQPMTANSPNKDTGLYLAGCSCSFAGGWIEGAVQTALNSACAVLRSTGGQLSKGNPLDCINASYRY train_WT_idx001296 train +nadph N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1 MEDAKNIKKGPAPFYPLEDGTAGEQLHKAMKRYALVPGTIAFTDAHIEVNITYAEYFEMSVRLAEAMKRYGLNTNHRIVVCSENSLQFFMPVLGALFIGVAVAPANDIYNERELLNSMNISQPTVVFVSKKGLQKILNVQKKLPIIQKIIIMDSKTDYQGFQSMYTFVTSHLPPGFNEYDFVPESFDRDKTIALIMNSSGSTGLPKGVALPHRTACVRFSHARDPIFGNQIIPDTAILSVVPFHHGFGMFTTLGYLICGFRVVLMYRFEEELFLRSLQDYKIQSALLVPTLFSFFAKSTLIDKYDLSNLHEIASGGAPLSKEVGEAVAKRFHLPGIRQGYGLTETTSAILITPEGDDKPGAVGKVVPFFEAKVVDLDTGKTLGVNQRGELCVRGPMIMSGYVNNPEATNALIDKDGWLHSGDIAYWDEDEHFFIVDRLKSLIKYKGYQVAPAELESILLQHPNIFDAGVAGLPDDDAGELPAAVVVLEHGKTMTEKEIVDYVASQVTTAKKLRGGVVFVDEVPKGLTGKLDARKIREILIKAKKGGKSKL train_WT_idx001297 train +nadph OC1C(O)C(O)C(O)C(O)C1O MKDPDPSQVYRPDMDPEAAKDKGSFRNYTSGPLLDRVFRTYKLMHTWQTVDFVRKKHAQFGGFSYKRMTVLEAVDMLDGLVDESDPDVDFPNSFHAFQTAEGIRKAHPDKDWFHLVGLLHDLGKVLVLAGEPQWAVVGDTFPVGCRPQASVVFCDSTFQDNPDLQDPVYSTELGMYQPHCGLENALMSWGHDEYMYQMMKFNKFSLPGEAFYIIRFHSFYPWHTGGDYRQLCNEQDLAMLPWVQEFNKFDLYTKGSDMPDVDELRPYYQGLIDKYCPGVLCW train_WT_idx001298 train +nadph O=C(O)CCC(=O)C(=O)O MSERLSITPLGPYIGAQISGADLTRPLSDNQFEQLYHAVLRHQVVFLRDQAITPQQQRALAQRFGELHIHPVYPHAEGVDEIIVLDTHNDNPPDNDNWHTDVTFIETPPAGAILAAKELPSTGGDTLWTSGIAAYEALSVPFRQLLSGLRAEHDFRKSFPEYKYRKTEEEHQRWREAVAKNPPLLHPVVRTHPVSGKQALFVNEGFTTRIVDVSEKESEALLSFLFAHITKPEFQVRWRWQPNDIAIWDNRVTQHYANADYLPQRRIMHRATILGDKPFYRAG train_WT_idx001299 train +nadph COC1=CC=C2[C@H]3Cc4ccc(OC)c5c4[C@@]2(CCN3C)[C@H]1O5 MEKAKLMKLGNGMEIPSVQELAKLTLAEIPSRYVCANENLLLPMGASVINDHETIPVIDIENLLSPEPIIGKLELDRLHFACKEWGFFQVVNHGVDASLVDSVKSEIQGFFNLSMDEKTKYEQEDGDVEGFGQGFIESEDQTLDWADIFMMFTLPLHLRKPHLFSKLPVPLRETIESYSSEMKKLSMVLFNKMEKALQVQAAEIKGMSEVFIDGTQAMRMNYYPPCPQPNLAIGLTSHSDFGGLTILLQINEVEGLQIKREGTWIAVKPLPNAFVVNVGDILEIMTNGIYHSVDHRAVVNSTNERLSIATFHDPSLESVIGPISSLITPETPALFKSGSTYGDLVEECKTRKLDGKSFLDSMRI train_WT_idx001300 train +nadph O=C1O[C@H]([C@@H](O)CO)C([O-])=C1O MEKAKLMKLGNGMEIPSVQELAKLTLAEIPSRYVCANENLLLPMGASVINDHETIPVIDIENLLSPEPIIGKLELDRLHFACKEWGFFQVVNHGVDASLVDSVKSEIQGFFNLSMDEKTKYEQEDGDVEGFGQGFIESEDQTLDWADIFMMFTLPLHLRKPHLFSKLPVPLRETIESYSSEMKKLSMVLFNKMEKALQVQAAEIKGMSEVFIDGTQAMRMNYYPPCPQPNLAIGLTSHSDFGGLTILLQINEVEGLQIKREGTWIAVKPLPNAFVVNVGDILEIMTNGIYHSVDHRAVVNSTNERLSIATFHDPSLESVIGPISSLITPETPALFKSGSTYGDLVEECKTRKLDGKSFLDSMRI train_WT_idx001301 train +nadph O=C(O)CCC(=O)C(=O)O MEKAKLMKLGNGMEIPSVQELAKLTLAEIPSRYVCANENLLLPMGASVINDHETIPVIDIENLLSPEPIIGKLELDRLHFACKEWGFFQVVNHGVDASLVDSVKSEIQGFFNLSMDEKTKYEQEDGDVEGFGQGFIESEDQTLDWADIFMMFTLPLHLRKPHLFSKLPVPLRETIESYSSEMKKLSMVLFNKMEKALQVQAAEIKGMSEVFIDGTQAMRMNYYPPCPQPNLAIGLTSHSDFGGLTILLQINEVEGLQIKREGTWIAVKPLPNAFVVNVGDILEIMTNGIYHSVDHRAVVNSTNERLSIATFHDPSLESVIGPISSLITPETPALFKSGSTYGDLVEECKTRKLDGKSFLDSMRI train_WT_idx001302 train +nadph O=C(O)CCC(=O)C(=O)O METPILIKLGNGLSIPSVQELAKLTLAEIPSRYTCTGESPLNNIGASVTDDETVPVIDLQNLLSPEPVVGKLELDKLHSACKEWGFFQLVNHGVDALLMDNIKSEIKGFFNLPMNEKTKYGQQDGDFEGFGQPYIESEDQRLDWTEVFSMLSLPLHLRKPHLFPELPLPFRETLESYLSKMKKLSTVVFEMLEKSLQLVEIKGMTDLFEDGLQTMRMNYYPPCPRPELVLGLTSHSDFSGLTILLQLNEVEGLQIRKEERWISIKPLPDAFIVNVGDILEIMTNGIYRSVEHRAVVNSTKERLSIATFHDSKLESEIGPISSLVTPETPALFKRGRYEDILKENLSRKLDGKSFLDYMRM train_WT_idx001303 train +nadph COc1ccc2c3c1O[C@H]1[C@@H](O)C=C[C@H]4[C@@H](C2)N(C)CC[C@@]341 METPILIKLGNGLSIPSVQELAKLTLAEIPSRYTCTGESPLNNIGASVTDDETVPVIDLQNLLSPEPVVGKLELDKLHSACKEWGFFQLVNHGVDALLMDNIKSEIKGFFNLPMNEKTKYGQQDGDFEGFGQPYIESEDQRLDWTEVFSMLSLPLHLRKPHLFPELPLPFRETLESYLSKMKKLSTVVFEMLEKSLQLVEIKGMTDLFEDGLQTMRMNYYPPCPRPELVLGLTSHSDFSGLTILLQLNEVEGLQIRKEERWISIKPLPDAFIVNVGDILEIMTNGIYRSVEHRAVVNSTKERLSIATFHDSKLESEIGPISSLVTPETPALFKRGRYEDILKENLSRKLDGKSFLDYMRM train_WT_idx001304 train +nadph Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C MLDAQTIATVKATIPLLVETGPKLTAHFYDRMFTHNPELKEIFNMSNQRNGDQREALFNAIAAYASNIENLPALLPAVEKIAQKHTSFQIKPEQYNIVGEHLLATLDEMFSPGQEVLDAWGKAYGVLANVFINREAEIYNENASKAGGWEGTRDFRIVAKTPRSALITSFELEPVDGGAVAEYRPGQYLGVWLKPEGFPHQEIRQYSLTRKPDGKGYRIAVKREEGGQVSNWLHNHANVGDVVKLVAPAGDFFMAVADDTPVTLISAGVGQTPMLAMLDTLAKAGHTAQVNWFHAAENGDVHAFADEVKELGQSLPRFTAHTWYRQPSEADRAKGQFDSEGLMDLSKLEGAFSDPTMQFYLCGPVGFMQFTAKQLVDLGVKQENIHYECFGPHKVL train_WT_idx001306 train +nadph [N]=O MLAEKTRSIIKATVPVLEQQGTVITRTFYKNMLTEHTELLNIFNRTNQKVGAQPNALATTVLAAAKNIDDLSVLMDHVKQIGHKHRALQIKPEHYPIVGEYLLKAIKEVLGDAATPEIINAWGEAYQAIADIFITVEKKMYEEALWPGWKPFDITAKEYVASDIVEFTVKPKFGSGIELESLPITPGQYITVNTHPIRQENQYDALRHYSLCSASTKNGLRFAVKMEAARENFPAGLVSEYLHKDAKVGDEIKLSAPAGDFAINKELIHQNEVPLVLLSSGVGVTPLLAMLEEQVKCNPNRPIYWIQSSYDEKTQAFKKHVDELLAECANVDKIIVHTDTEPLINAAFLKEKSPAHADVYTCGSLAFMQAMIGHLKELEHRDDMIHYEPFGPKMSTVQV train_WT_idx001307 train +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MLAEKTRSIIKATVPVLEQQGTVITRTFYKNMLTEHTELLNIFNRTNQKVGAQPNALATTVLAAAKNIDDLSVLMDHVKQIGHKHRALQIKPEHYPIVGEYLLKAIKEVLGDAATPEIINAWGEAYQAIADIFITVEKKMYEEALWPGWKPFDITAKEYVASDIVEFTVKPKFGSGIELESLPITPGQYITVNTHPIRQENQYDALRHYSLCSASTKNGLRFAVKMEAARENFPAGLVSEYLHKDAKVGDEIKLSAPAGDFAINKELIHQNEVPLVLLSSGVGVTPLLAMLEEQVKCNPNRPIYWIQSSYDEKTQAFKKHVDELLAECANVDKIIVHTDTEPLINAAFLKEKSPAHADVYTCGSLAFMQAMIGHLKELEHRDDMIHYEPFGPKMSTVQV train_WT_idx001309 train +nadph Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C MLTQKTKDIVKATAPVLAEHGYDIIKCFYQRMFEAHPELKNVFNMAHQEQGQQQQALARAVYAYAENIEDPNSLMAVLKNIANKHASLGVKPEQYPIVGEHLLAAIKEVLGNAATDDIISAWAQAYGNLADVLMGMESELYERSAEQPGGWKGWRTFVIREKRPESDVITSFILEPADGGPVVNFEPGQYTSVAIDVPALGLQQIRQYSLSDMPNGRSYRISVKREGGGPQPPGYVSNLLHDHVNVGDQVKLAAPYGSFHIDVDAKTPIVLISGGVGLTPMVSMLKVALQAPPRQVVFVHGARNSAVHAMRDRLREAAKTYENLDLFVFYDQPLPEDVQGRDYDYPGLVDVKQIEKSILLPDADYYICGPIPFMRMQHDALKNLGIHEARIHYEVFGPDLFAE train_WT_idx001310 train +nadph [N]=O MLTQKTKDIVKATAPVLAEHGYDIIKCFYQRMFEAHPELKNVFNMAHQEQGQQQQALARAVYAYAENIEDPNSLMAVLKNIANKHASLGVKPEQYPIVGEHLLAAIKEVLGNAATDDIISAWAQAYGNLADVLMGMESELYERSAEQPGGWKGWRTFVIREKRPESDVITSFILEPADGGPVVNFEPGQYTSVAIDVPALGLQQIRQYSLSDMPNGRSYRISVKREGGGPQPPGYVSNLLHDHVNVGDQVKLAAPYGSFHIDVDAKTPIVLISGGVGLTPMVSMLKVALQAPPRQVVFVHGARNSAVHAMRDRLREAAKTYENLDLFVFYDQPLPEDVQGRDYDYPGLVDVKQIEKSILLPDADYYICGPIPFMRMQHDALKNLGIHEARIHYEVFGPDLFAE train_WT_idx001312 train +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSPTTDRIAVVGGSISGLTAALMLRDAGVDVDVYERSPQPLSGFGTGIVVQPELVHYLLEQGVELDSISVPSSSMEYVDALTGERVGSVPADWRFTSYDSIYGGLYELFGPERYHTSKCLVGLSQDSETVQMRFSDGTKAEANWVIGADGGASVVRKRLLGIEPTYAGYVTWRGVLQPGEVADDVWNYFNDKFTYGLLDDGHLIAYPIPGRENAESPRLNFQWYWNVAEGPDLDELMTDVRGIRLPTSVHNNSLNPHNLRQFHSKGESLFKPFRDLVLNASSPFVTVVADATVDRMVHGRVLLIGDAAVTPRPHAAAGGAKACDDARTLAEVFTKNHDLRGSLQSWETRQLQQGHAYLNKVKKMASRLQHGGSFEPGNPAFAFGLPKVDEPSVVTNS train_WT_idx001315 train +nadph Oc1c(Cl)c(Cl)c(Cl)c(Cl)c1Cl MSTYPINAPGQSADAAVLIVGGGPTGLIAANELLRRGVSCRMIDRLPVAHQTSKSCTIHARSMEMMEHIGIAARYIETGVRSNGFTFNFENTDANALLDFSVLPGRYPFITIYNQNETERVLRHDLEATYSFQPEWGTQLLALNQDENGIRADLRLKDGTKQTISPRWVIGADGVRSRVRECLGIAYEGEDYEENVLQMMDVGIQDFEAGDDWIHYFIGQDKFVFVTKLPGSNYRVIISDLGGANKSNLEETREAFQGYLSSFDDHATLDEPRWATKWRVWKRMATAYRKGNVFLAGDAAHCHSPSGGSGMNVGMQDAFNLGWKIAMVERGEAKPDLLDTYHTERTPVAQQLLEGTHAMHEIIMGHGKGLTDRIELTQAPGWHDAATYRVSGMSYNYRDQLVSFNDDRLAGPSAGDRIPDAELAPRIRLFDLVRNTRPTLLVAPATEAEVAEAEKLRDLIREQWPLVKPVLVRPQGSEESIEGDVHVDSYGQLKREWGDNAKGWAALLRPDNYIHARAGLDRGDLLVQAIDAMLVRCA train_WT_idx001317 train +nadph Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C MDDRLFRNAMGKFATGVTVITTELNGAVHGMTANAFMSVSLNPKLVLVSIGEKAKMLEKIQQSKKYAVNILSQDQKVLSMNFAGQLEKPVDVQFEELGGLPVIKDALAQISCQVVNEVQAGDHTLFIGEVTDIKITEQDPLLFFSGKYHQLAQNEKVETSS train_WT_idx001318 train +nadph Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C MDDRLFRNAMGKFATGVTVITTELNGAVHGMTANAFMSVSLNPKLVLVSIGEKAKMLEKIQQSKKYAVNILSQDQKVLSMNFAGQLEKPVDVQFEELGGLPVIKDALAQISCQVVNEVQAGDHTLFIGEVTDIKITEQDPLLFFSGKYHQLAQNEKVETSS train_WT_idx001320 train +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MDDRLFRNAMGKFATGVTVITTELNGAVHGMTANAFMSVSLNPKLVLVSIGEKAKMLEKIQQSKKYAVNILSQDQKVLSMNFAGQLEKPVDVQFEELGGLPVIKDALAQISCQVVNEVQAGDHTLFIGEVTDIKITEQDPLLFFSGKYHQLAQNEKVETSS train_WT_idx001321 train +nadph Cn1ccnc1S MGKKVAIIGAGVSGLASIRSCLEEGLEPTCFEKSNDIGGLWKFSDHAEEGRASIYKSVFSNSSKEMMCFPDFPFPDDFPNFMHNSKIQEYIIAFAKEKNLLKYIQFKTFVSSVNKHPDFATTGQWDVTTERDGKKESAVFDAVMVCSGHHVYPNLPKESFPGLNHFKGKCFHSRDYKEPGVFNGKRVLVVGLGNSGCDIATELSRTAEQVMISSRSGSWVMSRVWDNGYPWDMLLVTRFGTFLKNNLPTAISDWLYVKQMNARFKHENYGLMPLNGVLRKEPVFNDELPASILCGIVSVKPNVKEFTETSAIFEDGTIFEGIDCVIFATGYSFAYPFLDESIIKSRNNEIILFKGVFPPLLEKSTIAVIGFVQSLGAAIPTVDLQSRWAAQVIKGTCTLPSMEDMMNDINEKMEKKRKWFGKSETIQTDYIVYMDELSSFIGAKPNIPWLFLTDPKLAMEVYFGPCSPYQFRLVGPGQWPGARNAILTQWDRSLKPMQTRVVGRLQKPCFFFHWLKLFAIPILLIAVFLVLT train_WT_idx001323 train +nadph SC1=NCCN1 MGKKVAIIGAGVSGLASIRSCLEEGLEPTCFEKSNDIGGLWKFSDHAEEGRASIYKSVFSNSSKEMMCFPDFPFPDDFPNFMHNSKIQEYIIAFAKEKNLLKYIQFKTFVSSVNKHPDFATTGQWDVTTERDGKKESAVFDAVMVCSGHHVYPNLPKESFPGLNHFKGKCFHSRDYKEPGVFNGKRVLVVGLGNSGCDIATELSRTAEQVMISSRSGSWVMSRVWDNGYPWDMLLVTRFGTFLKNNLPTAISDWLYVKQMNARFKHENYGLMPLNGVLRKEPVFNDELPASILCGIVSVKPNVKEFTETSAIFEDGTIFEGIDCVIFATGYSFAYPFLDESIIKSRNNEIILFKGVFPPLLEKSTIAVIGFVQSLGAAIPTVDLQSRWAAQVIKGTCTLPSMEDMMNDINEKMEKKRKWFGKSETIQTDYIVYMDELSSFIGAKPNIPWLFLTDPKLAMEVYFGPCSPYQFRLVGPGQWPGARNAILTQWDRSLKPMQTRVVGRLQKPCFFFHWLKLFAIPILLIAVFLVLT train_WT_idx001324 train +nadph CC1=C(CC(=O)O)c2cc(F)ccc2/C1=C\c1ccc(S(C)=O)cc1 MGKKVAIIGAGVSGLASIRSCLEEGLEPTCFEKSNDIGGLWKFSDHAEEGRASIYKSVFSNSSKEMMCFPDFPFPDDFPNFMHNSKIQEYIIAFAKEKNLLKYIQFKTFVSSVNKHPDFATTGQWDVTTERDGKKESAVFDAVMVCSGHHVYPNLPKESFPGLNHFKGKCFHSRDYKEPGVFNGKRVLVVGLGNSGCDIATELSRTAEQVMISSRSGSWVMSRVWDNGYPWDMLLVTRFGTFLKNNLPTAISDWLYVKQMNARFKHENYGLMPLNGVLRKEPVFNDELPASILCGIVSVKPNVKEFTETSAIFEDGTIFEGIDCVIFATGYSFAYPFLDESIIKSRNNEIILFKGVFPPLLEKSTIAVIGFVQSLGAAIPTVDLQSRWAAQVIKGTCTLPSMEDMMNDINEKMEKKRKWFGKSETIQTDYIVYMDELSSFIGAKPNIPWLFLTDPKLAMEVYFGPCSPYQFRLVGPGQWPGARNAILTQWDRSLKPMQTRVVGRLQKPCFFFHWLKLFAIPILLIAVFLVLT train_WT_idx001325 train +nadph CC(=O)c1ccc(O)cc1 MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFARTTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGKRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG train_WT_idx001326 train +nadph CCC(=O)c1ccc(O)cc1 MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFARTTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGKRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG train_WT_idx001327 train +nadph CC(=O)c1ccc(N)cc1 MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFARTTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGKRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG train_WT_idx001328 train +nadph CC(=O)c1ccccc1O MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFARTTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGKRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG train_WT_idx001329 train +nadph CC(=O)c1cccc(O)c1 MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFARTTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGKRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG train_WT_idx001330 train +nadph CC(=O)c1ccccc1 MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFARTTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGKRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG train_WT_idx001331 train +nadph CCC(=O)c1ccccc1 MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFARTTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGKRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG train_WT_idx001332 train +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFARTTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGKRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG train_WT_idx001334 train +nadph O=Cc1ccc[nH]1 MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFARTTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGKRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG train_WT_idx001335 train +nadph CC(=O)C1CCCCC1 MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFARTTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGKRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG train_WT_idx001336 train +nadph CC(=O)CO MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFARTTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGKRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG train_WT_idx001337 train +nadph CC(=O)c1ccc(C)cc1 MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFARTTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGKRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG train_WT_idx001339 train +nadph CC(=O)c1ccc(F)cc1 MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFARTTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGKRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG train_WT_idx001340 train +nadph CC(=O)c1ccc(O)c(C)c1 MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFARTTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGKRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG train_WT_idx001341 train +nadph Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C MKEQITICGAGLVGSLLAVYLIERGFSVRVFEKRKDPRKNEADAGRSINLAISHRGIHALKDAQTGLEKEALKLAVPMYGRAIHDLHGHVSFQAYGEASQHINSIGRGALNKLLITTAENLGVHFLFEHTCTDYHAAGEQWLFSDITGNTVATQSKEIVIGADGAFSIVRSFLSKQQQPQPQIETLEYGYKELEIASAHTETITNNQALHIWPRERFMLIALPNEDGSYTATLFLPLKGEISFEALQSDQDIQLFFKKYFPDTENLFPDLTEQFYRHPTSKLFTIHSSNWFNAHTLLIGDAAHALVPFYGQGMNAGFEDCRILAEIIDGKSKTNWSEIFAEFYNQRKENADAISDLALQNFIEMRDHVADASFLLRKKIEKHLHQELEDAFIPQYTMVSFTDISYKEAMETGLLHQKILDEIMAIPDIEAAWPTEELKNKVITVTKKYI train_WT_idx001343 train +nadph Nc1ccccc1C(=O)C[C@H](N)C(=O)O MDSSVIQRKKVAVIGGGLVGSLQACFLAKRNFQIDVYEAREDTRVATFTRGRSINLALSHRGRQALKAVGLEDQIVSQGIPMRARMIHSLSGKKSAIPYGTKSQYILSVSRENLNKDLLTAAEKYPNVKMHFNHRLLKCNPEEGMITVLGSDKVPKDVTCDLIVGCDGAYSTVRSHLMKKPRFDYSQQYIPHGYMELTIPPKNGDYAMEPNYLHIWPRNTFMMIALPNMNKSFTCTLFMPFEEFEKLLTSNDVVDFFQKYFPDAIPLIGEKLLVQDFFLLPAQPMISVKCSSFHFKSHCVLLGDAAHAIVPFFGQGMNAGFEDCLVFDELMDKFSNDLSLCLPVFSRLRIPDDHAISDLSMYNYIEMRAHVNSSWFIFQKNMERFLHAIMPSTFIPLYTMVTFSRIRYHEAVQRWHWQKKVINKGLFFLGSLIAISSTYLLIHYMSPRSFLRLRRPWNWIAHFRNTTCFPAKAVDSLEQISNLISR train_WT_idx001344 train +nadph Nc1ccccc1C(=O)C[C@H](N)C(=O)O MTATDNARQVTIIGAGLAGTLVARLLARNGWQVNLFERRPDPRIETGARGRSINLALAERGAHALRLAGLEREVLAEAVMMRGRMVHVPGTPPNLQPYGRDDSEVIWSINRDRLNRILLDGAEAAGASIHFNLGLDSVDFARQRLTLSNVSGERLEKRFHLLIGADGCNSAVRQAMASVVDLGEHLETQPHGYKELQITPEASAQFNLEPNALHIWPHGDYMCIALPNLDRSFTVTLFLHHQSPAAQPASPCFAQLVDGHAARRFFQRQFPDLSPMLDSLEQDFEHHPTGKLATLRLTTWHVGGQAVLLGDAAHPMVPFHGQGMNCALEDAVALAEHLQSAADNASALAAFTAQRQPDALAIQAMALENYVEMSSKVASPTYLLERELGQIMAQRQPTRFIPRYSMVTFSRLPYAQAMARGQIQEQLLKFAVANHSDLTSINLDAVEHEVTRCLPPLSHLC train_WT_idx001345 train +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MTATDNARQVTIIGAGLAGTLVARLLARNGWQVNLFERRPDPRIETGARGRSINLALAERGAHALRLAGLEREVLAEAVMMRGRMVHVPGTPPNLQPYGRDDSEVIWSINRDRLNRILLDGAEAAGASIHFNLGLDSVDFARQRLTLSNVSGERLEKRFHLLIGADGCNSAVRQAMASVVDLGEHLETQPHGYKELQITPEASAQFNLEPNALHIWPHGDYMCIALPNLDRSFTVTLFLHHQSPAAQPASPCFAQLVDGHAARRFFQRQFPDLSPMLDSLEQDFEHHPTGKLATLRLTTWHVGGQAVLLGDAAHPMVPFHGQGMNCALEDAVALAEHLQSAADNASALAAFTAQRQPDALAIQAMALENYVEMSSKVASPTYLLERELGQIMAQRQPTRFIPRYSMVTFSRLPYAQAMARGQIQEQLLKFAVANHSDLTSINLDAVEHEVTRCLPPLSHLC train_WT_idx001346 train +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MTEHLDVVIVGAGISGVSAAWHLQDRCPTKSYAILEKRESMGGTWDLFRYPGIRSDSDMYTLGFRFRPWTGRQAIADGKPILEYVKSTAAMYGIDRHIRFHHKVISADWSTAENRWTVHIQSHGTLSALTCEFLFLCSGYYNYDEGYSPRFAGSEDFVGPIIHPQHWPEDLDYDAKNIVVIGSGATAVTLVPALADSGAKHVTMLQRSPTYIVSQPDRDGIAEKLNRWLPETMAYTAVRWKNVLRQAAVYSACQKWPRRMRKMFLSLIQRQLPEGYDVRKHFGPHYNPWDQRLCLVPNGDLFRAIRHGKVEVVTDTIERFTATGIRLNSGRELPADIIITATGLNLQLFGGATATIDGQQVDITTTMAYKGMMLSGIPNMAYTVGYTNASWTLKADLVSEFVCRLLNYMDDNGFDTVVVERPGSDVEERPFMEFTPGYVLRSLDELPKQGSRTPWRLNQNYLRDIRLIRRGKIDDEGLRFAKRPAPVGV train_WT_idx001348 train +nadph CC(=O)Cc1ccccc1 MTEHLDVVIVGAGISGVSAAWHLQDRCPTKSYAILEKRESMGGTWDLFRYPGIRSDSDMYTLGFRFRPWTGRQAIADGKPILEYVKSTAAMYGIDRHIRFHHKVISADWSTAENRWTVHIQSHGTLSALTCEFLFLCSGYYNYDEGYSPRFAGSEDFVGPIIHPQHWPEDLDYDAKNIVVIGSGATAVTLVPALADSGAKHVTMLQRSPTYIVSQPDRDGIAEKLNRWLPETMAYTAVRWKNVLRQAAVYSACQKWPRRMRKMFLSLIQRQLPEGYDVRKHFGPHYNPWDQRLCLVPNGDLFRAIRHGKVEVVTDTIERFTATGIRLNSGRELPADIIITATGLNLQLFGGATATIDGQQVDITTTMAYKGMMLSGIPNMAYTVGYTNASWTLKADLVSEFVCRLLNYMDDNGFDTVVVERPGSDVEERPFMEFTPGYVLRSLDELPKQGSRTPWRLNQNYLRDIRLIRRGKIDDEGLRFAKRPAPVGV train_WT_idx001349 train +nadph CCOc1ccc2ccc(=O)oc2c1 MLASGMLLVALLVCLTVMVLMSVWQQRKSKGKLPPGPTPLPFIGNYLQLNTEQMYNSLMKISERYGPVFTIHLGPRRVVVLCGHDAVREALVDQAEEFSGRGEQATFDWVFKGYGVVFSNGERAKQLRRFSIATLRDFGVGKRGIEERIQEEAGFLIDALRGTGGANIDPTFFLSRTVSNVISSIVFGDRFDYKDKEFLSLLRMMLGIFQFTSTSTGQLYEMFSSVMKHLPGPQQQAFQLLQGLEDFIAKKVEHNQRTLDPNSPRDFIDSFLIRMQEEEKNPNTEFYLKNLVMTTLNLFIGGTETVSTTLRYGFLLLMKHPEVEAKVHEEIDRVIGKNRQPKFEDRAKMPYMEAVIHEIQRFGDVIPMSLARRVKKDTKFRDFFLPKGTEVYPMLGSVLRDPSFFSNPQDFNPQHFLNEKGQFKKSDAFVPFSIGKRNCFGEGLARMELFLFFTTVMQNFRLKSSQSPKDIDVSPKHVGFATIPRNYTMSFLPR train_WT_idx001351 train +nadph COc1ccc2ccc(=O)oc2c1 MLASGMLLVALLVCLTVMVLMSVWQQRKSKGKLPPGPTPLPFIGNYLQLNTEQMYNSLMKISERYGPVFTIHLGPRRVVVLCGHDAVREALVDQAEEFSGRGEQATFDWVFKGYGVVFSNGERAKQLRRFSIATLRDFGVGKRGIEERIQEEAGFLIDALRGTGGANIDPTFFLSRTVSNVISSIVFGDRFDYKDKEFLSLLRMMLGIFQFTSTSTGQLYEMFSSVMKHLPGPQQQAFQLLQGLEDFIAKKVEHNQRTLDPNSPRDFIDSFLIRMQEEEKNPNTEFYLKNLVMTTLNLFIGGTETVSTTLRYGFLLLMKHPEVEAKVHEEIDRVIGKNRQPKFEDRAKMPYMEAVIHEIQRFGDVIPMSLARRVKKDTKFRDFFLPKGTEVYPMLGSVLRDPSFFSNPQDFNPQHFLNEKGQFKKSDAFVPFSIGKRNCFGEGLARMELFLFFTTVMQNFRLKSSQSPKDIDVSPKHVGFATIPRNYTMSFLPR train_WT_idx001352 train +nadph COc1ccc2[nH]cc(CCN=C(C)O)c2c1 MALSQSVPFSATELLLASAIFCLVFWVLKGLRPRVPKGLKSPPEPWGWPLLGHVLTLGKNPHLALSRMSQRYGDVLQIRIGSTPVLVLSRLDTIRQALVRQGDDFKGRPDLYTSTLITDGQSLTFSTDSGPVWAARRRLAQNALNTFSIASDPASSSSCYLEEHVSKEAKALISRLQELMAGPGHFDPYNQVVVSVANVIGAMCFGQHFPESSDEMLSLVKNTHEFVETASSGNPLDFFPILRYLPNPALQRFKAFNQRFLWFLQKTVQEHYQDFDKNSVRDITGALFKHSKKGPRASGNLIPQEKIVNLVNDIFGAGFDTVTTAISWSLMYLVTKPEIQRKIQKELDTVIGRERRPRLSDRPQLPYLEAFILETFRHSSFLPFTIPHSTTRDTTLNGFYIPKKCCVFVNQWQVNHDPELWEDPSEFRPERFLTADGTAINKPLSEKMMLFGMGKRRCIGEVLAKWEIFLFLAILLQQLEFSVPPGVKVDLTPIYGLTMKHARCEHVQARLRFSIN train_WT_idx001355 train +nadph COc1ccc2[nH]cc(CCN=C(C)O)c2c1 MGTSLSPNDPWPLNPLSIQQTTLLLLLSVLATVHVGQRLLRQRRRQLRSAPPGPFAWPLIGNAAAVGQAAHLSFARLARRYGDVFQIRLGSCPIVVLNGERAIHQALVQQGSAFADRPAFASFRVVSGGRSMAFGHYSEHWKVQRRAAHSMMRNFFTRQPRSRQVLEGHVLSEARELVALLVRGSADGAFLDPRPLTVVAVANVMSAVCFGCRYSHDDPEFRELLSHNEEFGRTVGAGSLVDVMPWLQYFPNPVRTVFREFEQLNRNFSNFILDKFLRHCESLRPGAAPRDMMDAFILSAEKKAAGDSHGGGARLDLENVPATITDIFGASQDTLSTALQWLLLLFTRYPDVQTRVQAELDQVVGRDRLPCMGDQPNLPYVLAFLYEAMRFSSFVPVTIPHATTANTSVLGYHIPKDTVVFVNQWSVNHDPLKWPNPENFDPARFLDKDGLINKDLTSRVMIFSVGKRRCIGEELSKMQLFLFISILAHQCDFRANPNEPAKMNFSYGLTIKPKSFKVNVTLRESMELLDSAVQNLQAKETCQ train_WT_idx001356 train +nadph CCOc1ccc2nc3ccc(=O)cc-3oc2c1 MALSQSVPFSATELLLASAIFCLVFWVLKGLRPRVPKGLKSPPEPWGWPLLGHVLTLGKNPHLALSRMSQRYGDVLQIRIGSTPVLVLSRLDTIRQALVRQGDDFKGRPDLYTSTLITDGQSLTFSTDSGPVWAARRRLAQNALNTFSIASDPASSSSCYLEEHVSKEAKALISRLQELMAGPGHFDPYNQVVVSVANVIGAMCFGQHFPESSDEMLSLVKNTHEFVETASSGNPLDFFPILRYLPNPALQRFKAFNQRFLWFLQKTVQEHYQDFDKNSVRDITGALFKHSKKGPRASGNLIPQEKIVNLVNDIFGAGFDTVTTAISWSLMYLVTKPEIQRKIQKELDTVIGRERRPRLSDRPQLPYLEAFILETFRHSSFLPFTIPHSTTRDTTLNGFYIPKKCCVFVNQWQVNHDPELWEDPSEFRPERFLTADGTAINKPLSEKMMLFGMGKRRCIGEVLAKWEIFLFLAILLQQLEFSVPPGVKVDLTPIYGLTMKHARCEHVQARLRFSIN train_WT_idx001357 train +p-nitrobenzaldehyde Oc1ccc2c(cc3ccc4cccc5ccc2c3c45)c1O MGTSLSPNDPWPLNPLSIQQTTLLLLLSVLATVHVGQRLLRQRRRQLRSAPPGPFAWPLIGNAAAVGQAAHLSFARLARRYGDVFQIRLGSCPIVVLNGERAIHQALVQQGSAFADRPAFASFRVVSGGRSMAFGHYSEHWKVQRRAAHSMMRNFFTRQPRSRQVLEGHVLSEARELVALLVRGSADGAFLDPRPLTVVAVANVMSAVCFGCRYSHDDPEFRELLSHNEEFGRTVGAGSLVDVMPWLQYFPNPVRTVFREFEQLNRNFSNFILDKFLRHCESLRPGAAPRDMMDAFILSAEKKAAGDSHGGGARLDLENVPATITDIFGASQDTLSTALQWLLLLFTRYPDVQTRVQAELDQVVGRDRLPCMGDQPNLPYVLAFLYEAMRFSSFVPVTIPHATTANTSVLGYHIPKDTVVFVNQWSVNHDPLKWPNPENFDPARFLDKDGLINKDLTSRVMIFSVGKRRCIGEELSKMQLFLFISILAHQCDFRANPNEPAKMNFSYGLTIKPKSFKVNVTLRESMELLDSAVQNLQAKETCQ train_WT_idx001360 train +p-nitrobenzaldehyde N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MGTSLSPNDPWPLNPLSIQQTTLLLLLSVLATVHVGQRLLRQRRRQLRSAPPGPFAWPLIGNAAAVGQAAHLSFARLARRYGDVFQIRLGSCPIVVLNGERAIHQALVQQGSAFADRPAFASFRVVSGGRSMAFGHYSEHWKVQRRAAHSMMRNFFTRQPRSRQVLEGHVLSEARELVALLVRGSADGAFLDPRPLTVVAVANVMSAVCFGCRYSHDDPEFRELLSHNEEFGRTVGAGSLVDVMPWLQYFPNPVRTVFREFEQLNRNFSNFILDKFLRHCESLRPGAAPRDMMDAFILSAEKKAAGDSHGGGARLDLENVPATITDIFGASQDTLSTALQWLLLLFTRYPDVQTRVQAELDQVVGRDRLPCMGDQPNLPYVLAFLYEAMRFSSFVPVTIPHATTANTSVLGYHIPKDTVVFVNQWSVNHDPLKWPNPENFDPARFLDKDGLINKDLTSRVMIFSVGKRRCIGEELSKMQLFLFISILAHQCDFRANPNEPAKMNFSYGLTIKPKSFKVNVTLRESMELLDSAVQNLQAKETCQ train_WT_idx001361 train +d-xylose CCc1cccc2cc(C(O)CNC(C)(C)C)oc12 MGLLIGDDLWAVVIFTAIFLLLVDLVHRHKFWTAHYPPGPVPLPGLGNLLQVDFENMPYSLYKLRSRYGDVFSLQIAWKPVVVINGLKAVRELLVTYGEDTADRPLLPIYNHLGYGNKSKGVVLAPYGPEWREQRRFSVSTLRDFGVGKKSLEQWVTEEAGHLCDTFAKEAEHPFNPSILLSKAVSNVIASLVYARRFEYEDPFFNRMLKTLKESFGEDTGFMAEVLNAIPILLQIPGLPGKVFPKLNSFIALVDKMLIEHKKSWDPAQPPRDMTDAFLAEMQKAKGNPESSFNDENLRLVVIDLFMAGMVTTSTTLSWALLLMILHPDVQRRVHEEIDEVIGQVRRPEMADQARMPFTNAVIHEVQRFADIVPTNIPHMTSRDIKFQGFLIPKGTTLIPNLSSVLKDETVWEKPLRFHPEHFLDAQGNFVKHEAFMPFSAGRRACLGEPLARMELFLFFTCLLQRFSFSVLAGRPRPSTHGVYALPVTPQPYQLCAVAR train_WT_idx001363 train +d-xylose N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MELLAGTGLWPMAIFTVIFILLVDLMHRRQRWTSRYPPGPVPWPVLGNLLQVDLCNMPYSMYKLQNRYGDVFSLQMGWKPVVVINGLKAVQELLVTCGEDTADRPEMPIFQHIGYGHKAKGVVLAPYGPEWREQRRFSVSTLRNFGVGKKSLEQWVTDEASHLCDALTAEAGRPLDPYTLLNKAVCNVIASLIYARRFDYGDPDFIKVLKILKESMGEQTGLFPEVLNMFPVLLRIPGLADKVFPGQKTFLTMVDNLVTEHKKTWDPDQPPRDLTDAFLAEIEKAKGNPESSFNDANLRLVVNDLFGAGMVTTSITLTWALLLMILHPDVQCRVQQEIDEVIGQVRHPEMADQAHMPFTNAVIHEVQRFADIVPMNLPHKTSRDIEVQGFLIPKGTTLIPNLSSVLKDETVWEKPLRFHPEHFLDAQGNFVKHEAFMPFSAGRRACLGEPLARMELFLFFTCLLQRFSFSVPTGQPRPSDYGVFAFLLSPSPYQLCAFKR train_WT_idx001364 train +d-xylose CC1(C)[C@H](C(=O)O[C@H](C#N)c2cccc(Oc3ccccc3)c2)[C@@H]1C=C(Br)Br MDLVMLLVLTLTCLILLSIWRQSSGRGKLPPGPIPLPIIGNIFQLNVKNITQSLTSFSKVYGPVFTLYFGTKPTVILHGYEAVKEALIDHGEEFAERGSFPVAEKINKDLGIVFSHGNRWKEIRRFTLTTLRNLGMGKRNIEDRVQEEARCLVEELRKTNGSPCDPTFILGCAPCNVICSIIFQNRFDYKDQDFLNLMEKLNENMKILSSPWTQFCSFFPVLIDYCPGSHTTLAKNVYHIRNYLLKKIKEHQESLDVTNPRDFIDYYLIKWKQENHNPHSEFTLENLSITVTDLFGAGTETTSTTLRYALLLLLKCPEVTAKVQEEIDRVVGKHRSPCMQDRSRMPYTDAHDHEVQRFIDLIPTNLPHAVTCDIKFRNYLIPKGTTIITSLSSVLHDSKEFPDPEIFDPGHFLDGNGKFKKSDYFMPFSAGKRMCAGEGLARMELFLFLTTILQNFKLKSVLHPKDIDTTPVFNGFASLPPFYELCFIPL train_WT_idx001365 train +d-xylose N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MEPFVVLVLCLSFMLLFSLWRQSCRRRKLPPGPTPLPIIGNMLQIDVKDICKSFTNFSKVYGPVFTVYFGMNPIVVFHGYEAVKEALIDNGEEFSGRGNSPISQRITKGLGIISSNGKRWKEIRRFSLTTLRNFGMGKRSIEDRVQEEAHCLVEELRKTKASPCDPTFILGCAPCNVICSVVFQKRFDYKDQNFLTLMKRFNENFRILNSPWIQVCNNFPLLIDCFPGTHNKVLKNVALTRSYIREKVKEHQASLDVNNPRDFIDCFLIKMEQEKDNQKSEFNIENLVGTVADLFVAGTETTSTTLRYGLLLLLKHPEVTAKVQEEIDHVIGRHRSPCMQDRSHMPYTDAVVHEIQRYSDLVPTGVPHAVTTDTKFRNYLIPKGTTIMALLTSVLHDDKEFPNPNIFDPGHFLDKNGNFKKSDYFMPFSAGKRICAGEGLARMELFLFLTTILQNFNLKSVDDLKNLNTTAVTKGIVSLPPSYQICFIPV train_WT_idx001366 train +d-xylose CC1(C)[C@H](C(=O)O[C@H](C#N)c2cccc(Oc3ccccc3)c2)[C@@H]1C=C(Br)Br MDPFVVLVLCLSCLLLLSIWRQSSGRGKLPPGPTPLPVIGNILQIDIKDVSKSLTNLSKIYGPVFTLYFGLERMVVLHGYEVVKEALIDLGEEFSGRGHFPLAERANRGFGIVFSNGKRWKEIRRFSLMTLRNFGMGKRSIEDRVQEEARCLVEELRKTKASPCDPTFILGCAPCNVICSIIFQKRFDYKDQQFLNLMEKLNENIRIVSTPWIQICNNFPTIIDYFPGTHNKLLKNLAFMESDILEKVKEHQESMDINNPRDFIDCFLIKMEKEKQNQQSEFTIENLVITAADLLGAGTETTSTTLRYALLLLLKHPEVTAKVQEEIERVIGRNRSPCMQDRGHMPYTDAVVHEVQRYIDLIPTSLPHAVTCDVKFRNYLIPKGTTILTSLTSVLHDNKEFPNPEMFDPRHFLDEGGNFKKSNYFMPFSAGKRICVGEGLARMELFLFLTFILQNFNLKSLIDPKDLDTTPVVNGFASVPPFYQLCFIPV train_WT_idx001367 train +d-xylose CC(C)[C@H](C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1 MDLVMLLVLTLTCLILLSIWRQSSGRGKLPPGPIPLPIIGNIFQLNVKNITQSLTSFSKVYGPVFTLYFGTKPTVILHGYEAVKEALIDHGEEFAERGSFPVAEKINKDLGIVFSHGNRWKEIRRFTLTTLRNLGMGKRNIEDRVQEEARCLVEELRKTNGSPCDPTFILGCAPCNVICSIIFQNRFDYKDQDFLNLMEKLNENMKILSSPWTQFCSFFPVLIDYCPGSHTTLAKNVYHIRNYLLKKIKEHQESLDVTNPRDFIDYYLIKWKQENHNPHSEFTLENLSITVTDLFGAGTETTSTTLRYALLLLLKCPEVTAKVQEEIDRVVGKHRSPCMQDRSRMPYTDAHDHEVQRFIDLIPTNLPHAVTCDIKFRNYLIPKGTTIITSLSSVLHDSKEFPDPEIFDPGHFLDGNGKFKKSDYFMPFSAGKRMCAGEGLARMELFLFLTTILQNFKLKSVLHPKDIDTTPVFNGFASLPPFYELCFIPL train_WT_idx001368 train +d-xylose N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MDPVLVLVLTLSSLLLLSLWRQSFGRGKLPPGPTPLPIIGNTLQIYMKDIGQSIKKFSKVYGPIFTLYLGMKPFVVLHGYEAVKEALVDLGEEFSGRGSFPVSERVNKGLGVIFSNGMQWKEIRRFSIMTLRTFGMGKRTIEDRIQEEAQCLVEELRKSKGAPFDPTFILGCAPCNVICSIIFQNRFDYKDPTFLNLMHRFNENFRLFSSPWLQVCNTFPAIIDYFPGSHNQVLKNFFYIKNYVLEKVKEHQESLDKDNPRDFIDCFLNKMEQEKHNPQSEFTLESLVATVTDMFGAGTETTSTTLRYGLLLLLKHVDVTAKVQEEIERVIGRNRSPCMKDRSQMPYTDAVVHEIQRYIDLVPTNLPHLVTRDIKFRNYFIPKGTNVIVSLSSILHDDKEFPNPEKFDPGHFLDERGNFKKSDYFMPFSAGKRICAGEALARTELFLFFTTILQNFNLKSLVDVKDIDTTPAISGFGHLPPFYEACFIPVQRADSLSSHL train_WT_idx001369 train +d-xylose CC(C)[C@H](C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1 MDLLSALTLETWVLLAVILVLLYRLGTHRHGIFKKQGIPGPKPLPFLGTVLNYYKGLGRFDMECYKKYGKIWGLFDGQTPVFAIMDTEMIKNVLVKECFSVFTNRRDFGPVGIMGKAVSVAKDEEWKRYRALLSPTFTSGRLKEMFPIIEQYGDILVKYLKQEAETGKPVTMKKVFGAYSMDVITSTSFGVNVDSLNNPKDPFVEKTKKLLRFDFFDPLFLSVVLFPFLTPIYEMLNICMFPKDSIAFFQKFVHRIKETRLDSKHKHRVDFLQLMLNAHNNSKDEVSHKALSDVEIIAQSVIFIFAGYETTSSTLSFVLYFLATHPDIQKKLQEEIDGALPSKAPPTYDIVMEMEYLDMVLNETLRLYPIGNRLERVCKKDIELDGLFIPKGSVVTIPTYALHHDPQHWPKPEEFHPERFSKENKGSIDPYVYLPFGNGPRNCIGMRFALMNMKLALTKVLQNFSFQPCKETQIPLKLSRQAILEPEKPIVLKVLPRDAVINGA train_WT_idx001370 train +d-xylose CCOc1ccc(N=C(C)O)cc1 MLASGLLLVTLLACLTVMVLMSVWRQRKSRGKLPPGPTPLPFIGNYLQLNTEQMYNSLMKISERYGPVFTIHLGPRRVVVLCGHDAVKEALVDQAEEFSGRGEQATFDWLFKGYGVAFSNGERAKQLRRFSIATLRGFGVGKRGIEERIQEEAGFLIDALRGTHGANIDPTFFLSRTVSNVISSIVFGDRFDYEDKEFLSLLRMMLGSFQFTATSTGQLYEMFSSVMKHLPGPQQQAFKELQGLEDFIAKKVEHNQRTLDPNSPRDFIDSFLIRMQEEEKNPNTEFYLKNLVMTTLNLFFAGTETVSTTLRYGFLLLMKHPEVEAKVHEEIDRVIGKNRQPKFEDRAKMPYTEAVIHEIQRFGDMLPMGLAHRVNKDTKFRDFFLPKGTEVFPMLGSVLRDPRFFSNPRDFNPQHFLDKKGQFKKSDAFVPFSIGKRYCFGEGLARMELFLFFTTIMQNFRFKSPQSPKDIDVSPKHVGFATIPRNYTMSFLPR train_WT_idx001371 train +d-lyxose Cn1c(=N)[nH]c2ncc(-c3ccccc3)cc21 MALSQSVPFSATELLLASAIFCLVFWVLKGLRPRVPKGLKSPPEPWGWPLLGHVLTLGKNPHLALSRMSQRYGDVLQIRIGSTPVLVLSRLDTIRQALVRQGDDFKGRPDLYTSTLITDGQSLTFSTDSGPVWAARRRLAQNALNTFSIASDPASSSSCYLEEHVSKEAKALISRLQELMAGPGHFDPYNQVVVSVANVIGAMCFGQHFPESSDEMLSLVKNTHEFVETASSGNPLDFFPILRYLPNPALQRFKAFNQRFLWFLQKTVQEHYQDFDKNSVRDITGALFKHSKKGPRASGNLIPQEKIVNLVNDIFGAGFDTVTTAISWSLMYLVTKPEIQRKIQKELDTVIGRERRPRLSDRPQLPYLEAFILETFRHSSFLPFTIPHSTTRDTTLNGFYIPKKCCVFVNQWQVNHDPELWEDPSEFRPERFLTADGTAINKPLSEKMMLFGMGKRRCIGEVLAKWEIFLFLAILLQQLEFSVPPGVKVDLTPIYGLTMKHARCEHVQARLRFSIN train_WT_idx001372 train +glyceraldehyde CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1 MGTSLSPNDPWPLNPLSIQQTTLLLLLSVLATVHVGQRLLRQRRRQLRSAPPGPFAWPLIGNAAAVGQAAHLSFARLARRYGDVFQIRLGSCPIVVLNGERAIHQALVQQGSAFADRPAFASFRVVSGGRSMAFGHYSEHWKVQRRAAHSMMRNFFTRQPRSRQVLEGHVLSEARELVALLVRGSADGAFLDPRPLTVVAVANVMSAVCFGCRYSHDDPEFRELLSHNEEFGRTVGAGSLVDVMPWLQYFPNPVRTVFREFEQLNRNFSNFILDKFLRHCESLRPGAAPRDMMDAFILSAEKKAAGDSHGGGARLDLENVPATITDIFGASQDTLSTALQWLLLLFTRYPDVQTRVQAELDQVVGRDRLPCMGDQPNLPYVLAFLYEAMRFSSFVPVTIPHATTANTSVLGYHIPKDTVVFVNQWSVNHDPLKWPNPENFDPARFLDKDGLINKDLTSRVMIFSVGKRRCIGEELSKMQLFLFISILAHQCDFRANPNEPAKMNFSYGLTIKPKSFKVNVTLRESMELLDSAVQNLQAKETCQ train_WT_idx001373 train +glyceraldehyde CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1 MATSLSADSPQQLSSLSTQQTTLLLLFSVLAAVHLGQWLLRQWQRKPWSSPPGPFPWPLIGNAAAVGQASHLYFARLARRYGDVFQIRLGSCPVVVLNGESAIHQALVQQGSIFADRPPFASFRVVSGGRSLAFGHYSEHWKTQRRSAYSTMRAFSTRHPRSRGLLEGHALAEARELVAVLVRRCAGGAFLDPTQPVIVAVANVMSAVCFGCRYNHDDAEFLELLSHNEEFGRTVGAGSLVDVLPWLQLFPNPVRTTFRKFEQLNRNFSNFVLDKFLRHRESLVPGAAPRDMTDAFILSAEKKASGAPGDDSSGLDLEDVPATITDIFGASQDTLSTALLWLLILFTRYPDVQARVQAELDQVVGRDRLPCMSDQPNLPYVMAFLYESMRFSSFLPVTIPHATTANTFVLGYYIPKNTVVFVNQWSVNHDPAKWPNPEDFDPARFLDKDGFINKALASSVMIFSVGKRRCIGEELSKMLLFLFISILAHQCNFKANQNESSNMSFSYGLTIKPKSFRIHVSLRESMELLDNAVKKLQTEEGCK train_WT_idx001374 train +nadph Cc1c2ccccc2c(C)c2c1ccc1ccccc12 MATSLSADSPQQLSSLSTQQTTLLLLFSVLAAVHLGQWLLRQWQRKPWSSPPGPFPWPLIGNAAAVGQASHLYFARLARRYGDVFQIRLGSCPVVVLNGESAIHQALVQQGSIFADRPPFASFRVVSGGRSLAFGHYSEHWKTQRRSAYSTMRAFSTRHPRSRGLLEGHALAEARELVAVLVRRCAGGAFLDPTQPVIVAVANVMSAVCFGCRYNHDDAEFLELLSHNEEFGRTVGAGSLVDVLPWLQLFPNPVRTTFRKFEQLNRNFSNFVLDKFLRHRESLVPGAAPRDMTDAFILSAEKKASGAPGDDSSGLDLEDVPATITDIFGASQDTLSTALLWLLILFTRYPDVQARVQAELDQVVGRDRLPCMSDQPNLPYVMAFLYESMRFSSFLPVTIPHATTANTFVLGYYIPKNTVVFVNQWSVNHDPAKWPNPEDFDPARFLDKDGFINKALASSVMIFSVGKRRCIGEELSKMLLFLFISILAHQCNFKANQNESSNMSFSYGLTIKPKSFRIHVSLRESMELLDNAVKKLQTEEGCK train_WT_idx001376 train +nadph CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-] MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS train_WT_idx001377 train +nadph CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 MDSLVVLVLCLSCLLLLSLWRQSSGRGKLPPGPTPLPVIGNILQIGIKDISKSLTNLSKVYGPVFTLYFGLKPIVVLHGYEAVKEALIDLGEEFSGRGIFPLAERANRGFGIVFSNGKKWKEIRRFSLMTLRNFGMGKRSIEDRVQEEARCLVEELRKTKASPCDPTFILGCAPCNVICSIIFHKRFDYKDQQFLNLMEKLNENIKILSSPWIQICNNFSPIIDYFPGTHNKLLKNVAFMKSYILEKVKEHQESMDMNNPQDFIDCFLMKMEKEKHNQPSEFTIESLENTAVDLFGAGTETTSTTLRYALLLLLKHPEVTAKVQEEIERVIGRNRSPCMQDRSHMPYTDAVVHEVQRYIDLLPTSLPHAVTCDIKFRNYLIPKGTTILISLTSVLHDNKEFPNPEMFDPHHFLDEGGNFKKSKYFMPFSAGKRICVGEALAGMELFLFLTSILQNFNLKSLVDPKNLDTTPVVNGFASVPPFYQLCFIPV train_WT_idx001378 train +nadph CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSIIFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQMEYLDMVVNETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFSKKNKDNIDPYIYTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLGGLLQPEKPVVLKVESRDGTVSGA train_WT_idx001379 train +2-fluoro-d-glucose CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1 MDLIPNLAVETWLLLAVSLVLLYLYGTRTHGLFKRLGIPGPTPLPLLGNVLSYRQGLWKFDTECYKKYGKMWGTYEGQLPVLAITDPDVIRTVLVKECYSVFTNRRSLGPVGFMKSAISLAEDEEWKRIRSLLSPTFTSGKLKEMFPIIAQYGDVLVRNLRREAEKGKPVTLKDIFGAYSMDVITGTSFGVNIDSLNNPQDPFVESTKKFLKFGFLDPLFLSIILFPFLTPVFEALNVSLFPKDTINFLSKSVNRMKKSRLNDKQKHRLDFLQLMIDSQNSKETESHKALSDLELAAQSIIFIFAGYETTSSVLSFTLYELATHPDVQQKLQKEIDAVLPNKAPPTYDAVVQMEYLDMVVNETLRLFPVAIRLERTCKKDVEINGVFIPKGSMVVIPTYALHHDPKYWTEPEEFRPERFSKKKDSIDPYIYTPFGTGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLDTQGLLQPEKPIVLKVDSRDGTLSGE train_WT_idx001380 train +d-glyceraldehyde N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSSSSSSSTSMIDLMAAIIKGEPVIVSDPANASAYESVAAELSSMLIENRQFAMIVTTSIAVLIGCIVMLVWRRSGSGNSKRVEPLKPLVIKPREEEIDDGRKKVTIFFGTQTGTAEGFAKALGEEAKARYEKTRFKIVDLDDYAADDDEYEEKLKKEDVAFFFLATYGDGEPTDNAARFYKWFTEGNDRGEWLKNLKYGVFGLGNRQYEHFNKVAKVVDDILVEQGAQRLVQVGLGDDDQCIEDDFTAWREALWPELDTILREEGDTAVATPYTAAVLEYRVSIHDSEDAKFNDINMANGNGYTVFDAQHPYKANVAVKRELHTPESDRSCIHLEFDIAGSGLTYETGDHVGVLCDNLSETVDEALRLLDMSPDTYFSLHAEKEDGTPISSSLPPPFPPCNLRTALTRYACLLSSPKKSALVALAAHASDPTEAERLKHLASPAGKDEYSKWVVESQRSLLEVMAEFPSAKPPLGVFFAGVAPRLQPRFYSISSSPKIAETRIHVTCALVYEKMPTGRIHKGVCSTWMKNAVPYEKSENCSSAPIFVRQSNFKLPSDSKVPIIMIGPGTGLAPFRGFLQERLALVESGVELGPSVLFFGCRNRRMDFIYEEELQRFVESGALAELSVAFSREGPTKEYVQHKMMDKASDIWNMISQGAYLYVCGDAKGMARDVHRSLHTIAQEQGSMDSTKAEGFVKNLQTSGRYLRDVW train_WT_idx001382 train +d-glyceraldehyde CCOc1ccc2ccc(=O)oc2c1 MEFSLLLLLAFLAGLLLLLFRGHPKAHGRLPPGPSPLPVLGNLLQMDRKGLLRSFLRLREKYGDVFTVYLGSRPVVVLCGTDAIREALVDQAEAFSGRGKIAVVDPIFQGYGVIFANGERWRALRRFSLATMRDFGMGKRSVEERIQEEARCLVEELRKSKGALLDNTLLFHSITSNIICSIVFGKRFDYKDPVFLRLLDLFFQSFSLISSFSSQVFELFPGFLKHFPGTHRQIYRNLQEINTFIGQSVEKHRATLDPSNPRDFIDVYLLRMEKDKSDPSSEFHHQNLILTVLSLFFAGTETTSTTLRYGFLLMLKYPHVTERVQKEIEQVIGSHRPPALDDRAKMPYTDAVIHEIQRLGDLIPFGVPHTVTKDTQFRGYVIPKNTEVFPVLSSALHDPRYFETPNTFNPGHFLDANGALKRNEGFMPFSLGKRICLGEGIARTELFLFFTTILQNFSIASPVPPEDIDLTPRESGVGNVPPSYQIRFLAR train_WT_idx001383 train +methylglyoxal C=C[C@]1(C)CC[C@@H]2C(=CC[C@H]3C(C)(C)CCC[C@]23C)C1 MMEINSEATVTLVSVVTLPILLALLTRKSSSKKRRPPGPWNLPLVGGLLHLLRSQPQVALRDLAGKYGPVMFLRTGQVDTVVISSPAAAQEVLRDKDVTFASRPSLLVSEIFCYGNLDIGFAPYGAYWRMLRKLCTVELLSTKMVRQLAPIRDGETLALVRNIEAAAGGKKPFTLATLLISCTNTFTAKAAFGQACGGELQEQFLTALDEALKFSNGFCFGDLFPSLRFIDAMTGLRSRLERLRLQLDTVFDKIVAQCESNPGDSLVNVLLRIKDQGELDFPFSSTHVKAIILDMFTGGTETTSSTTEWLMSELMRNPEVMAKVQAEVRGVFDNKSPQDHEGLLENLSYMKLVIKETLRLNPVLPLLLPHLCRETCEIGGYEIVEGTRVLINSWAMARSPEYWDDAEKFIPERFEDGTADFKGSRFEYLPFGTGRRRCPGDIFAMATLELIVARLLYYFDWSLPDGMQPGDIDMELVVGATARRKNHLQLVASPYKPISMQS train_WT_idx001385 train +methylglyoxal C=C1CC[C@@]23C[C@@H]1C[C@@H]2CC[C@H]1C(C)(C)CCC[C@@]13C MMEINSEATVTLVSVVTLPILLALLTRKSSSKKRRPPGPWNLPLVGGLLHLLRSQPQVALRDLAGKYGPVMFLRTGQVDTVVISSPAAAQEVLRDKDVTFASRPSLLVSEIFCYGNLDIGFAPYGAYWRMLRKLCTVELLSTKMVRQLAPIRDGETLALVRNIEAAAGGKKPFTLATLLISCTNTFTAKAAFGQACGGELQEQFLTALDEALKFSNGFCFGDLFPSLRFIDAMTGLRSRLERLRLQLDTVFDKIVAQCESNPGDSLVNVLLRIKDQGELDFPFSSTHVKAIILDMFTGGTETTSSTTEWLMSELMRNPEVMAKVQAEVRGVFDNKSPQDHEGLLENLSYMKLVIKETLRLNPVLPLLLPHLCRETCEIGGYEIVEGTRVLINSWAMARSPEYWDDAEKFIPERFEDGTADFKGSRFEYLPFGTGRRRCPGDIFAMATLELIVARLLYYFDWSLPDGMQPGDIDMELVVGATARRKNHLQLVASPYKPISMQS train_WT_idx001386 train +d-lactaldehyde N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MQFFSLVSIFLFLSFLFLLRKWKNSNSQSKKLPPGPWKLPLLGSMLHMVGGLPHHVLRDLAKKYGPLMHLQLGEVSAVVVTSPDMAKEVLKTHDIAFASRPKLLAPEIVCYNRSDIAFCPYGDYWRQMRKICVLEVLSAKNVRSFSSIRRDEVLRLVNFVRSSTSEPVNFTERLFLFTSSMTCRSAFGKVFKEQETFIQLIKEVIGLAGGFDVADIFPSLKFLHVLTGMEGKIMKAHHKVDAIVEDVINEHKKNLAMGKTNGALGGEDLIDVLLRLMNDGGLQFPITNDNIKAIIFDMFAAGTETSSSTLVWAMVQMMRNPTILAKAQAEVREAFKGKETFDENDVEELKYLKLVIKETLRLHPPVPLLVPRECREETEINGYTIPVKTKVMVNVWALGRDPKYWDDADNFKPERFEQCSVDFIGNNFEYLPFGGGRRICPGISFGLANVYLPLAQLLYHFDWKLPTGMEPKDLDLTELVGVTAARKSDLMLVATPYQPSRE train_WT_idx001388 train +glycerone phosphate C=C(C)[C@@H]1CC[C@@]2(C1)C(C)=C[C@@H](O)C[C@H]2C MQFFSLVSIFLFLSFLFLLRKWKNSNSQSKKLPPGPWKLPLLGSMLHMVGGLPHHVLRDLAKKYGPLMHLQLGEVSAVVVTSPDMAKEVLKTHDIAFASRPKLLAPEIVCYNRSDIAFCPYGDYWRQMRKICVLEVLSAKNVRSFSSIRRDEVLRLVNFVRSSTSEPVNFTERLFLFTSSMTCRSAFGKVFKEQETFIQLIKEVIGLAGGFDVADIFPSLKFLHVLTGMEGKIMKAHHKVDAIVEDVINEHKKNLAMGKTNGALGGEDLIDVLLRLMNDGGLQFPITNDNIKAIIFDMFAAGTETSSSTLVWAMVQMMRNPTILAKAQAEVREAFKGKETFDENDVEELKYLKLVIKETLRLHPPVPLLVPRECREETEINGYTIPVKTKVMVNVWALGRDPKYWDDADNFKPERFEQCSVDFIGNNFEYLPFGGGRRICPGISFGLANVYLPLAQLLYHFDWKLPTGMEPKDLDLTELVGVTAARKSDLMLVATPYQPSRE train_WT_idx001389 train +glyceraldehyde 3-phosphate C=C(C)[C@@H]1CCC2=CCC[C@@H](C)[C@]2(C)C1 MQFFSLVSIFLFLSFLFLLRKWKNSNSQSKKLPPGPWKLPLLGSMLHMVGGLPHHVLRDLAKKYGPLMHLQLGEVSAVVVTSPDMAKEVLKTHDIAFASRPKLLAPEIVCYNRSDIAFCPYGDYWRQMRKICVLEVLSAKNVRSFSSIRRDEVLRLVNFVRSSTSEPVNFTERLFLFTSSMTCRSAFGKVFKEQETFIQLIKEVIGLAGGFDVADIFPSLKFLHVLTGMEGKIMKAHHKVDAIVEDVINEHKKNLAMGKTNGALGGEDLIDVLLRLMNDGGLQFPITNDNIKAIIFDMFAAGTETSSSTLVWAMVQMMRNPTILAKAQAEVREAFKGKETFDENDVEELKYLKLVIKETLRLHPPVPLLVPRECREETEINGYTIPVKTKVMVNVWALGRDPKYWDDADNFKPERFEQCSVDFIGNNFEYLPFGGGRRICPGISFGLANVYLPLAQLLYHFDWKLPTGMEPKDLDLTELVGVTAARKSDLMLVATPYQPSRE train_WT_idx001390 train +hydroxyacetone CC1=CC[C@@]23C[C@@H]1C(C)(C)[C@@H]2CC[C@H]3C MQFFSLVSIFLFLSFLFLLRKWKNSNSQSKKLPPGPWKLPLLGSMLHMVGGLPHHVLRDLAKKYGPLMHLQLGEVSAVVVTSPDMAKEVLKTHDIAFASRPKLLAPEIVCYNRSDIAFCPYGDYWRQMRKICVLEVLSAKNVRSFSSIRRDEVLRLVNFVRSSTSEPVNFTERLFLFTSSMTCRSAFGKVFKEQETFIQLIKEVIGLAGGFDVADIFPSLKFLHVLTGMEGKIMKAHHKVDAIVEDVINEHKKNLAMGKTNGALGGEDLIDVLLRLMNDGGLQFPITNDNIKAIIFDMFAAGTETSSSTLVWAMVQMMRNPTILAKAQAEVREAFKGKETFDENDVEELKYLKLVIKETLRLHPPVPLLVPRECREETEINGYTIPVKTKVMVNVWALGRDPKYWDDADNFKPERFEQCSVDFIGNNFEYLPFGGGRRICPGISFGLANVYLPLAQLLYHFDWKLPTGMEPKDLDLTELVGVTAARKSDLMLVATPYQPSRE train_WT_idx001391 train +d-glucose C=C(C)[C@H]1CC[C@@]2(C1)C(C)=CCC[C@H]2C MQFFSLVSIFLFLSFLFLLRKWKNSNSQSKKLPPGPWKIPILGSMLHMIGGEPHHVLRDLAKKYGPLMHLQLGEISAVVVTSRDMAKEVLKTHDVVFASRPKIVAMDIICYNQSDIAFSPYGDHWRQMRKICVMELLNAKNVRSFSSIRRDEVVRLIDSIRSDSSSGELVNFTQRIIWFASSMTCRSAFGQVLKGQDIFAKKIREVIGLAEGFDVVDIFPTYKFLHVLSGMKRKLLNAHLKVDAIVEDVINEHKKNLAAGKSNGALGGEDLIDVLLRLMNDTSLQFPITNDNIKAVIVDMFAAGTETSSTTTVWAMAEMMKNPSVFTKAQAEVREAFRDKVSFDENDVEELKYLKLVIKETLRLHPPSPLLVPRECREDTDINGYTIPAKTKVMVNVWALGRDPKYWDDAESFKPERFEQCSVDFFGNNFEFLPFGGGRRICPGMSFGLANLYLPLAQLLYHFDWKLPTGIMPRDLDLTELSGITIARKGGLYLNATPYQPSRE train_WT_idx001392 train +d-glucose C=Cc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[n-]2)c(C)c5C=C)C(C)=C4CCC(=O)O)C(CCC(=O)[O-])=C3C.[Fe+2] MERPQPDSSMPQDLSEALKEATKEVHTQAENAEFMKNFQKGELTQEGFKLVMASLYHIYVALEEEIERNKENPVYTPLYFPEELHRRASLEQDMAFWYGPRWQEAIPYTQATKRYVQRLQEVGRTEPELLVAHAYTRYLGDLSGGQVLKKIAQKALNLPSSGEGLAFFTFPNIASATKFKQLYRSRMNTLEMTPEVRQRVLDEAKTAFLLNIQLFEELQGLLTQKAKDHDPLQAPELHRRAGSKVQDLAPTKASRGKPQPSVLSQAPLLRWVLTLSFLVATVAVGLYAM train_WT_idx001394 train +d-glucose CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C MISYVAGALLLAFGLALISVWKFAGGKHRGAKYPNSLPCLPFIGSLLHIGNHLPPHILFCKLQEKYGSLYSFRMGSHYIVIVNHHEHAKEVLLKKGKTFGGRPRAVTTDILTRNAKDIAFANYSPSWKFHRKVVHAALSMFGEGTVAIEKIISREATSLCQSLISFQDNPLDMAPELTRAVTNVVCALCFNTRYKRCDPEFEEMLAYSKGIVDTVAKDSLVDIFPWLQIFPNKDLDILKRSVAIRDKLLQKKLKEHKEAFCNEEVNDLLDALLKAKLSMENNNSNISQEVGLTDDHLLMTVGDIFVAGVETTTTVLKWTMAYLLHYPEVQTKIQEELDFKVGFGRHPVLSDRRILPYLDATISEVLRIRPVAPLLIPHVALQESSIAEYTIPQDARVVINLWSLHHDPNEWENPEEFNPERFLDENGNHVYSPSQSYLPFGAGIRVCLGEALAKMEVFLFLSWILQRFTLELPAGDSLPDLDGKFGVVLQVKKFRVTTKLREAWKNIDLTT train_WT_idx001395 train +d-glucose CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C MISYVAGALLLAFGLALISVWKFAGGKHRGAKYPNSLPCLPFIGSLLHIGNHLPPHILFCKLQEKYGSLYSFRMGSHYIVIVNHHEHAKEVLLKKGKTFGGRPRAVTTDILTRNAKDIAFANYSPSWKFHRKVVHAALSMFGEGTVAIEKIISREATSLCQSLISFQDNPLDMAPELTRAVTNVVCALCFNTRYKRCDPEFEEMLAYSKGIVDTVAKDSLVDIFPWLQIFPNKDLDILKRSVAIRDKLLQKKLKEHKEAFCNEEVNDLLDALLKAKLSMENNNSNISQEVGLTDDHLLMTVGDIFVAGVETTTTVLKWTMAYLLHYPEVQTKIQEELDFKVGFGRHPVLSDRRILPYLDATISEVLRIRPVAPLLIPHVALQESSIAEYTIPQDARVVINLWSLHHDPNEWENPEEFNPERFLDENGNHVYSPSQSYLPFGAGIRVCLGEALAKMEVFLFLSWILQRFTLELPAGDSLPDLDGKFGVVLQVKKFRVTTKLREAWKNIDLTT train_WT_idx001397 train +phenylglyoxal CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C MWELVALLLLTLAYLFWPKRRCPGAKYPKSLLSLPLVGSLPFLPRHGHMHNNFFKLQKKYGPIYSVRMGTKTTVIVGHHQLAKEVLIKKGKDFSGRPQMATLDIASNNRKGIAFADSGAHWQLHRRLAMATFALFKDGDQKLEKIICQEISTLCDMLATHNGQSIDISFPVFVAVTNVISLICFNTSYKNGDPELNVIQNYNEGIIDNLSKDSLVDLVPWLKIFPNKTLEKLKSHVKIRNDLLNKILENYKEKFRSDSITNMLDTLMQAKMNSDNGNAGPDQDSELLSDNHILTTIGDIFGAGVETTTSVVKWTLAFLLHNPQVKKKLYEEIDQNVGFSRTPTISDRNRLLLLEATIREVLRLRPVAPMLIPHKANVDSSIGEFAVDKGTEVIINLWALHHNEKEWHQPDQFMPERFLNPAGTQLISPSVSYLPFGAGPRSCIGEILARQELFLIMAWLLQRFDLEVPDDGQLPSLEGIPKVVFLIDSFKVKIKVRQAWREAQAEGST train_WT_idx001398 train +phenylglyoxal N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MWELVALLLLTLAYLFWPKRRCPGAKYPKSLLSLPLVGSLPFLPRHGHMHNNFFKLQKKYGPIYSVRMGTKTTVIVGHHQLAKEVLIKKGKDFSGRPQMATLDIASNNRKGIAFADSGAHWQLHRRLAMATFALFKDGDQKLEKIICQEISTLCDMLATHNGQSIDISFPVFVAVTNVISLICFNTSYKNGDPELNVIQNYNEGIIDNLSKDSLVDLVPWLKIFPNKTLEKLKSHVKIRNDLLNKILENYKEKFRSDSITNMLDTLMQAKMNSDNGNAGPDQDSELLSDNHILTTIGDIFGAGVETTTSVVKWTLAFLLHNPQVKKKLYEEIDQNVGFSRTPTISDRNRLLLLEATIREVLRLRPVAPMLIPHKANVDSSIGEFAVDKGTEVIINLWALHHNEKEWHQPDQFMPERFLNPAGTQLISPSVSYLPFGAGPRSCIGEILARQELFLIMAWLLQRFDLEVPDDGQLPSLEGIPKVVFLIDSFKVKIKVRQAWREAQAEGST train_WT_idx001399 train +phenylglyoxal C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12 MWKLWRAEEGAAALGGALFLLLFALGVRQLLKQRRPMGFPPGPPGLPFIGNIYSLAASSELPHVYMRKQSQVYGEIFSLDLGGISTVVLNGYDVVKECLVHQSEIFADRPCLPLFMKMTKMGGLLNSRYGRGWVDHRRLAVNSFRYFGYGQKSFESKILEETKFFNDAIETYKGRPFDFKQLITNAVSNITNLIIFGERFTYEDTDFQHMIELFSENVELAASASVFLYNAFPWIGILPFGKHQQLFRNAAVVYDFLSRLIEKASVNRKPQLPQHFVDAYLDEMDQGKNDPSSTFSKENLIFSVGELIIAGTETTTNVLRWAILFMALYPNIQGQVQKEIDLIMGPNGKPSWDDKCKMPYTEAVLHEVLRFCNIVPLGIFHATSEDAVVRGYSIPKGTTVITNLYSVHFDEKYWRDPEVFHPERFLDSSGYFAKKEALVPFSLGRRHCLGEHLARMEMFLFFTALLQRFHLHFPHELVPDLKPRLGMTLQPQPYLICAERR train_WT_idx001400 train +phenylglyoxal C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12 MWKLWRAEEGAAALGGALFLLLFALGVRQLLKQRRPMGFPPGPPGLPFIGNIYSLAASSELPHVYMRKQSQVYGEIFSLDLGGISTVVLNGYDVVKECLVHQSEIFADRPCLPLFMKMTKMGGLLNSRYGRGWVDHRRLAVNSFRYFGYGQKSFESKILEETKFFNDAIETYKGRPFDFKQLITNAVSNITNLIIFGERFTYEDTDFQHMIELFSENVELAASASVFLYNAFPWIGILPFGKHQQLFRNAAVVYDFLSRLIEKASVNRKPQLPQHFVDAYLDEMDQGKNDPSSTFSKENLIFSVGELIIAGTETTTNVLRWAILFMALYPNIQGQVQKEIDLIMGPNGKPSWDDKCKMPYTEAVLHEVLRFCNIVPLGIFHATSEDAVVRGYSIPKGTTVITNLYSVHFDEKYWRDPEVFHPERFLDSSGYFAKKEALVPFSLGRRHCLGEHLARMEMFLFFTALLQRFHLHFPHELVPDLKPRLGMTLQPQPYLICAERR train_WT_idx001401 train +glucuronate N[C@@H](Cc1ccc(O)cc1)C(=O)O MATMEVEAAAATVLAAPLLSSSAILKLLLFVVTLSYLARALRRPRKSTTKCSSTTCASPPAGVGNPPLPPGPVPWPVVGNLPEMLLNKPAFRWIHQMMREMGTDIACVKLGGVHVVSITCPEIAREVLRKQDANFISRPLTFASETFSGGYRNAVLSPYGDQWKKMRRVLTSEIICPSRHAWLHDKRTDEADNLTRYVYNLATKAATGDVAVDVRHVARHYCGNVIRRLMFNRRYFGEPQADGGPGPMEVLHMDAVFTSLGLLYAFCVSDYLPWLRGLDLDGHEKIVKEANVAVNRLHDTVIDDRWRQWKSGERQEMEDFLDVLITLKDAQGNPLLTIEEVKAQSQDITFAAVDNPSNAVEWALAEMVNNPEVMAKAMEELDRVVGRERLVQESDIPKLNYVKACIREAFRLHPVAPFNVPHVALADTTIAGYRVPKGSHVILSRTGLGRNPRVWDEPLRFYPDRHLATAASDVALTENDLRFISFSTGRRGCIAASLGTAMSVMLFGRLLQGFTWSKPAGVEAVDLSESKSDTFMATPLVLHAEPRLPAHLYPSISI train_WT_idx001403 train +p-nitrobenzaldehyde N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MLDSTPMLAFIIGLLLLALTMKRKEKKKTMLISPTRNLSLPPGPKSWPLIGNLPEILGRNKPVFRWIHSLMKELNTDIACIRLANTHVIPVTSPRIAREILKKQDSVFATRPLTMGTEYCSRGYLTVAVEPQGEQWKKMRRVVASHVTSKKSFQMMLQKRTEEADNLVRYINNRSVKNRGNAFVVIDLRLAVRQYSGNVARKMMFGIRHFGKGSEDGSGPGLEEIEHVESLFTVLTHLYAFALSDYVPWLRFLDLEGHEKVVSNAMRNVSKYNDPFVDERLMQWRNGKMKEPQDFLDMFIIAKDTDGKPTLSDEEIKAQVTELMLATVDNPSNAAEWGMAEMINEPSIMQKAVEEIDRVVGKDRLVIESDLPNLNYVKACVKEAFRLHPVAPFNLPHMSTTDTVVDGYFIPKGSHVLISRMGIGRNPSVWDKPHKFDPERHLSTNTCVDLNESDLNIISFSAGRRGCMGVDIGSAMTYMLLARLIQGFTWLPVPGKNKIDISESKNDLFMAKPLYAVATPRLAPHVYPT train_WT_idx001404 train +nadph ON=CCc1c[nH]c2ccccc12 MEDIIIGVVALAAVLLFFLYQKPKTKRYKLPPGPSPLPVIGNLLQLQKLNPQRFFAGWAKKYGPILSYRIGSRTMVVISSAELAKELLKTQDVNFADRPPHRGHEFISYGRRDMALNHYTPYYREIRKMGMNHLFSPTRVATFKHVREEEARRMMDKINKAADKSEVVDISELMLTFTNSVVCRQAFGKKYNEDGEEMKRFIKILYGTQSVLGKIFFSDFFPYCGFLDDLSGLTAYMKECFERQDTYIQEVVNETLDPKRVKPETESMIDLLMGIYKEQPFASEFTVDNVKAVILDIVVAGTDTAAAAVVWGMTYLMKYPQVLKKAQAEVREYMKEKGSTFVTEDDVKNLPYFRALVKETLRIEPVIPLLIPRACIQDTKIAGYDIPAGTTVNVNAWAVSRDEKEWGPNPDEFRPERFLEKEVDFKGTDYEFIPFGSGRRMCPGMRLGAAMLEVPYANLLLSFNFKLPNGMKPDDINMDVMTGLAMHKSQHLKLVPEKVNKY train_WT_idx001405 train +glyceraldehyde C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSIIFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQMEYLDMVVNETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFSKKNKDNIDPYIYTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLGGLLQPEKPVVLKVESRDGTVSGA train_WT_idx001407 train +d-glucuronate c1ccc(COc2ccc3cccnc3c2)cc1 MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSIIFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQMEYLDMVVNETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFSKKNKDNIDPYIYTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLGGLLQPEKPVVLKVESRDGTVSGA train_WT_idx001408 train +d-xylose Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1 MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSIIFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQMEYLDMVVNETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFSKKNKDNIDPYIYTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLGGLLQPEKPVVLKVESRDGTVSGA train_WT_idx001409 train +glyoxal OC[C@H]1O[C@@H](Oc2ccc(/C=C/c3cc(O)cc(O)c3)cc2)[C@H](O)[C@@H](O)[C@@H]1O MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSIIFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQMEYLDMVVNETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFSKKNKDNIDPYIYTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLGGLLQPEKPVVLKVESRDGTVSGA train_WT_idx001410 train +glyoxylate C=CC1=CC[C@@H]2[C@H](CC[C@@H]3C(C)(C)CCC[C@@]23C)[C@@H]1C MESMLVAGAGAAAVAAVGGLVAAAALADKLVAAPPPRKNRANPPPAVPGLPIIGNLHQLKEKKPHQTFAKWSETYGPIYTIKTGASPVVVLNSTEVAKEAMIDKFSSISTRKLPKAMSVLTRKSMVAISDYGDYQKMAKRNIMIGMLGFNAQKQFRGTRERMISNVLSTLHKLVSLDPHSPLNFRDVYINELFSLSLIQSLGEDVSSVYVEEFGREISKDEIFDVLVHEMMMCAVEADWRDYFPYLSWLPNKSFDTIVSTTEFRRDAIMNALIKKQKERIARGEARASYIDFLLEAERSAQLTDDQLMLLLSESILAAADTVLVTTEWTMYEIAKNPDKQELLYQEIREACGGEAVTEDDLPRLPYLNAVFHETLRLHSPVPVLPPRFVHDDTTLAGYDIAAGTQMMINVYACHMDEKVWESPGEWSPERFLGEGFEVADRYKTMAFGAGRRTCAGSLQAMNIACVAVARLVQELEWRLREGDGDKEDTMQFTALKLDPLHVHLKPRGRM train_WT_idx001411 train +propanal N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MGILSYLCYSLFYLSIFFIIRLLFQSRKFKNLPPGPTSLPIIGNLHHLKRPLNRTFKALTEKYGNVISLWFGSRLVVVVSSLSEFQECFTKNDVVLANRPRFLSGKYIFYNYTTLGSTSYGEHWRNLRRITSLDVLSNHRINNFAPIRRDETQRLIKKLAEDSSTKFAEVELTFRFFDMTFNNIMRMISGKRYYGDDCDISEVQEASQFRDMVSELLQLSGANNKTDFMPLLKFLDFENLEKRVKRIGEKNDVFLSGLLQEQRSKKERTNTMIDHLLNMQESQPEYYTDTIIKGLCLAMLLAGTDSSAVTLEWTMSNILNYPEVLKKVRDEVDTHVGQDRLVDESDLPKLTYLRNVIYETLRLYTPAPLLLPHSTADECIMGGYKVPRDTIVLINAWAIHRDPETWSEATTFKPERFDKKGELEKMIAFGMGRRACPGEGLALRAISMTLALLVQCFDWKRINDEKIDMSERDGFTMTKLLPLKAMCKTRPVVNKVFK train_WT_idx001412 train +4-bromophenylglyoxal N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MDLLLLEKSLIAVFVAVILATVISKLRGKKLKLPPGPIPIPIFGNWLQVGDDLNHRNLVDYAKKFGDLFLLRMGQRNLVVVSSPDLTKEVLLTQGVEFGSRTRNVVFDIFTGKGQDMVFTVYGEHWRKMRRIMTVPFFTNKVVQQNREGWEFEAASVVEDVKKNPDSATKGIVLRKRLQLMMYNNMFRIMFDRRFESEDDPLFLRLKALNGERSRLAQSFEYNYGDFIPILRPFLRGYLKICQDVKDRRIALFKKYFVDERKQIASSKPTGSEGLKCAIDHILEAEQKGEINEDNVLYIVENINVAAIETTLWSIEWGIAELVNHPEIQSKLRNELDTVLGPGVQVTEPDLHKLPYLQAVVKETLRLRMAIPLLVPHMNLHDAKLAGYDIPAESKILVNAWWLANNPNSWKKPEEFRPERFFEEESHVEANGNDFRYVPFGVGRRSCPGIILALPILGITIGRMVQNFELLPPPGQSKVDTSEKGGQFSLHILNHSIIVMKPRNC train_WT_idx001415 train +3-methoxyphenylglyoxal N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAVLSRMRLRWALLDTRVMGHGLCPQGARAKAAIPAALRDHESTEGPGTGQDRPRLRSLAELPGPGTLRFLFQLFLRGYVLHLHELQALNKAKYGPMWTTTFGTRTNVNLASAPLLEQVMRQEGKYPIRDSMEQWKEHRDHKGLSYGIFITQGQQWYHLRHSLNQRMLKPAEAALYTDALNEVISDFIARLDQVRTESASGDQVPDVAHLLYHLALEAICYILFEKRVGCLEPSIPEDTATFIRSVGLMFKNSVYVTFLPKWSRPLLPFWKRYMNNWDNIFSFGEKMIHQKVQEIEAQLQAAGPDGVQVSGYLHFLLTKELLSPQETVGTFPELILAGVDTTSNTLTWALYHLSKNPEIQEALHKEVTGVVPFGKVPQNKDFAHMPLLKAVIKETLRLYPVVPTNSRIITEKETEINGFLFPKNTQFVLCHYVVSRDPSVFPEPESFQPHRWLRKREDDNSGIQHPFGSVPFGYGVRSCLGRRIAELEMQLLLSRLIQKYEVVLSPGMGEVKSVSRIVLVPSKKVSLRFLQRQ train_WT_idx001416 train +1-naphthaldehyde N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MWKLWRAEEGAAALGGALFLLLFALGVRQLLKQRRPMGFPPGPPGLPFIGNIYSLAASSELPHVYMRKQSQVYGEIFSLDLGGISTVVLNGYDVVKECLVHQSEIFADRPCLPLFMKMTKMGGLLNSRYGRGWVDHRRLAVNSFRYFGYGQKSFESKILEETKFFNDAIETYKGRPFDFKQLITNAVSNITNLIIFGERFTYEDTDFQHMIELFSENVELAASASVFLYNAFPWIGILPFGKHQQLFRNAAVVYDFLSRLIEKASVNRKPQLPQHFVDAYLDEMDQGKNDPSSTFSKENLIFSVGELIIAGTETTTNVLRWAILFMALYPNIQGQVQKEIDLIMGPNGKPSWDDKCKMPYTEAVLHEVLRFCNIVPLGIFHATSEDAVVRGYSIPKGTTVITNLYSVHFDEKYWRDPEVFHPERFLDSSGYFAKKEALVPFSLGRRHCLGEHLARMEMFLFFTALLQRFHLHFPHELVPDLKPRLGMTLQPQPYLICAERR train_WT_idx001418 train +nadph CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C MLAKGLPPRSVLVKGCQTFLSAPREGLGRLRVPTGEGAGISTRSPRPFNEIPSPGDNGWLNLYHFWRETGTHKVHLHHVQNFQKYGPIYREKLGNVESVYVIDPEDVALLFKSEGPNPERFLIPPWVAYHQYYQRPIGVLLKKSAAWKKDRVALNQEVMAPEATKNFLPLLDAVSRDFVSVLHRRIKKAGSGNYSGDISDDLFRFAFESITNVIFGERQGMLEEVVNPEAQRFIDAIYQMFHTSVPMLNLPPDLFRLFRTKTWKDHVAAWDVIFSKADIYTQNFYWELRQKGSVHHDYRGILYRLLGDSKMSFEDIKANVTEMLAGGVDTTSMTLQWHLYEMARNLKVQDMLRAEVLAARHQAQGDMATMLQLVPLLKASIKETLRLHPISVTLQRYLVNDLVLRDYMIPAKTLVQVAIYALGREPTFFFDPENFDPTRWLSKDKNITYFRNLGFGWGVRQCLGRRIAELEMTIFLINMLENFRVEIQHLSDVGTTFNLILMPEKPISFTFWPFNQEATQQ train_WT_idx001419 train +p-tolualdehyde CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C MLARGLPLRSALVKACPPILSTVGEGWGHHRVGTGEGAGISTKTPRPYSEIPSPGDNGWLNLYHFWREKGSQRIHFRHIENFQKYGPIYREKLGNLESVYIIHPEDVAHLFKFEGSYPERYDIPPWLAYHRYYQKPIGVLFKKSGTWKKDRVVLNTEVMAPEAIKNFIPLLNPVSQDFVSLLHKRIKQQGSGKFVGDIKEDLFHFAFESITNVMFGERLGMLEETVNPEAQKFIDAVYKMFHTSVPLLNVPPELYRLFRTKTWRDHVAAWDTIFNKAEKYTEIFYQDLRRKTEFRNYPGILYCLLKSEKMLLEDVKANITEMLAGGVNTTSMTLQWHLYEMARSLNVQEMLREEVLNARRQAEGDISKMLQMVPLLKASIKETLRLHPISVTLQRYPESDLVLQDYLIPAKTLVQVAIYAMGRDPAFFSSPDKFDPTRWLSKDKDLIHFRNLGFGWGVRQCVGRRIAELEMTLFLIHILENFKVEMQHIGDVDTIFNLILTPDKPIFLVFRPFNQDPPQA train_WT_idx001420 train +4-fluorobenzaldehyde N[C@@H](Cc1ccccc1)C(=O)O MAAVVLENGVLSRKLSDFGQETSYIEDNSNQNGAISLIFSLKEEVGALAKVLRLFEENDINLTHIESRPSRLNKDEYEFFTYLDKRTKPVLGSIIKSLRNDIGATVHELSRDKEKNTVPWFPRTIQELDRFANQILSYGAELDADHPGFKDPVYRARRKQFADIAYNYRHGQPIPRVEYTEEEKQTWGTVFRTLKALYKTHACYEHNHIFPLLEKYCGFREDNIPQLEDVSQFLQTCTGFRLRPVAGLLSSRDFLGGLAFRVFHCTQYIRHGSKPMYTPEPDICHELLGHVPLFSDRSFAQFSQEIGLASLGAPDEYIEKLATIYWFTVEFGLCKEGDSIKAYGAGLLSSFGELQYCLSDKPKLLPLELEKTACQEYSVTEFQPLYYVAESFSDAKEKVRTFAATIPRPFSVRYDPYTQRVEVLDNTQQLKILADSINSEVGILCNALQKIKS train_WT_idx001421 train +4-bromobenzaldehyde CC1CNc2[nH]c(=N)nc(O)c2N1 MAAVVLENGVLSRKLSDFGQETSYIEDNSNQNGAISLIFSLKEEVGALAKVLRLFEENDINLTHIESRPSRLNKDEYEFFTYLDKRTKPVLGSIIKSLRNDIGATVHELSRDKEKNTVPWFPRTIQELDRFANQILSYGAELDADHPGFKDPVYRARRKQFADIAYNYRHGQPIPRVEYTEEEKQTWGTVFRTLKALYKTHACYEHNHIFPLLEKYCGFREDNIPQLEDVSQFLQTCTGFRLRPVAGLLSSRDFLGGLAFRVFHCTQYIRHGSKPMYTPEPDICHELLGHVPLFSDRSFAQFSQEIGLASLGAPDEYIEKLATIYWFTVEFGLCKEGDSIKAYGAGLLSSFGELQYCLSDKPKLLPLELEKTACQEYSVTEFQPLYYVAESFSDAKEKVRTFAATIPRPFSVRYDPYTQRVEVLDNTQQLKILADSINSEVGILCNALQKIKS train_WT_idx001422 train +p-nitrobenzaldehyde N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MAAVVLENGVLSRKLSDFGQETSYIEDNSNQNGAISLIFSLKEEVGALAKVLRLFEENDINLTHIESRPSRLNKDEYEFFTYLDKRTKPVLGSIIKSLRNDIGATVHELSRDKEKNTVPWFPRTIQELDRFANQILSYGAELDADHPGFKDPVYRARRKQFADIAYNYRHGQPIPRVEYTEEEKQTWGTVFRTLKALYKTHACYEHNHIFPLLEKYCGFREDNIPQLEDVSQFLQTCTGFRLRPVAGLLSSRDFLGGLAFRVFHCTQYIRHGSKPMYTPEPDICHELLGHVPLFSDRSFAQFSQEIGLASLGAPDEYIEKLATIYWFTVEFGLCKEGDSIKAYGAGLLSSFGELQYCLSDKPKLLPLELEKTACQEYSVTEFQPLYYVAESFSDAKEKVRTFAATIPRPFSVRYDPYTQRVEVLDNTQQLKILADSINSEVGILCNALQKIKS train_WT_idx001423 train +3-bromobenzaldehyde CC1CNc2[nH]c(=N)nc(O)c2N1 MPTPSAPSPQPKGFRRAVSEQDAKQAEAVTSPRFIGRRQSLIEDARKEREAAAAAAAAAVASSEPGNPLEAVVFEERDGNAVLNLLFSLRGTKPSSLSRAVKVFETFEAKIHHLETRPAQRPLAGSPHLEYFVRFEVPSGDLAALLSSVRRVSDDVRSAREDKVPWFPRKVSELDKCHHLVTKFDPDLDLDHPGFSDQVYRQRRKLIAEIAFQYKHGEPIPHVEYTAEEIATWKEVYVTLKGLYATHACREHLEGFQLLERYCGYREDSIPQLEDVSRFLKERTGFQLRPVAGLLSARDFLASLAFRVFQCTQYIRHASSPMHSPEPDCCHELLGHVPMLADRTFAQFSQDIGLASLGASDEEIEKLSTVYWFTVEFGLCKQNGELKAYGAGLLSSYGELLHSLSEEPEVRAFDPDTAAVQPYQDQTYQPVYFVSESFNDAKDKLRNYASRIQRPFSVKFDPYTLAIDVLDSPHTIQRSLEGVQDELHTLAHALSAIS train_WT_idx001424 train +d-glucose N[C@@H](Cc1ccc(O)cc1)C(=O)O MPTPSAPSPQPKGFRRAVSEQDAKQAEAVTSPRFIGRRQSLIEDARKEREAAAAAAAAAVASSEPGNPLEAVVFEERDGNAVLNLLFSLRGTKPSSLSRAVKVFETFEAKIHHLETRPAQRPLAGSPHLEYFVRFEVPSGDLAALLSSVRRVSDDVRSAREDKVPWFPRKVSELDKCHHLVTKFDPDLDLDHPGFSDQVYRQRRKLIAEIAFQYKHGEPIPHVEYTAEEIATWKEVYVTLKGLYATHACREHLEGFQLLERYCGYREDSIPQLEDVSRFLKERTGFQLRPVAGLLSARDFLASLAFRVFQCTQYIRHASSPMHSPEPDCCHELLGHVPMLADRTFAQFSQDIGLASLGASDEEIEKLSTVYWFTVEFGLCKQNGELKAYGAGLLSSYGELLHSLSEEPEVRAFDPDTAAVQPYQDQTYQPVYFVSESFNDAKDKLRNYASRIQRPFSVKFDPYTLAIDVLDSPHTIQRSLEGVQDELHTLAHALSAIS train_WT_idx001425 train +d-glucose [Fe+2] MPTPSAPSPQPKGFRRAVSEQDAKQAEAVTSPRFIGRRQSLIEDARKEREAAAAAAAAAVASSEPGNPLEAVVFEERDGNAVLNLLFSLRGTKPSSLSRAVKVFETFEAKIHHLETRPAQRPLAGSPHLEYFVRFEVPSGDLAALLSSVRRVSDDVRSAREDKVPWFPRKVSELDKCHHLVTKFDPDLDLDHPGFSDQVYRQRRKLIAEIAFQYKHGEPIPHVEYTAEEIATWKEVYVTLKGLYATHACREHLEGFQLLERYCGYREDSIPQLEDVSRFLKERTGFQLRPVAGLLSARDFLASLAFRVFQCTQYIRHASSPMHSPEPDCCHELLGHVPMLADRTFAQFSQDIGLASLGASDEEIEKLSTVYWFTVEFGLCKQNGELKAYGAGLLSSYGELLHSLSEEPEVRAFDPDTAAVQPYQDQTYQPVYFVSESFNDAKDKLRNYASRIQRPFSVKFDPYTLAIDVLDSPHTIQRSLEGVQDELHTLAHALSAIS train_WT_idx001426 train +d-glucose N[C@@H](Cc1ccccc1)C(=O)O MPTPSAPSPQPKGFRRAVSEQDAKQAEAVTSPRFIGRRQSLIEDARKEREAAAAAAAAAVASSEPGNPLEAVVFEERDGNAVLNLLFSLRGTKPSSLSRAVKVFETFEAKIHHLETRPAQRPLAGSPHLEYFVRFEVPSGDLAALLSSVRRVSDDVRSAREDKVPWFPRKVSELDKCHHLVTKFDPDLDLDHPGFSDQVYRQRRKLIAEIAFQYKHGEPIPHVEYTAEEIATWKEVYVTLKGLYATHACREHLEGFQLLERYCGYREDSIPQLEDVSRFLKERTGFQLRPVAGLLSARDFLASLAFRVFQCTQYIRHASSPMHSPEPDCCHELLGHVPMLADRTFAQFSQDIGLASLGASDEEIEKLSTVYWFTVEFGLCKQNGELKAYGAGLLSSYGELLHSLSEEPEVRAFDPDTAAVQPYQDQTYQPVYFVSESFNDAKDKLRNYASRIQRPFSVKFDPYTLAIDVLDSPHTIQRSLEGVQDELHTLAHALSAIS train_WT_idx001427 train +d-glucose N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MIEDNKENKDHSLERGRASLIFSLKNEVGGLIKALKIFQEKHVNLLHIESRKSKRRNSEFEIFVDCDINREQLNDIFHLLKSHTNVLSVNLPDNFTLKEDGMETVPWFPKKISDLDHCANRVLMYGSELDADHPGFKDNVYRKRRKYFADLAMNYKHGDPIPKVEFTEEEIKTWGTVFQELNKLYPTHACREYLKNLPLLSKYCGYREDNIPQLEDVSNFLKERTGFSIRPVAGYLSPRDFLSGLAFRVFHCTQYVRHSSDPFYTPEPDTCHELLGHVPLLAEPSFAQFSQEIGLASLGASEEAVQKLATCYFFTVEFGLCKQDGQLRVFGAGLLSSISELKHALSGHAKVKPFDPKITCKQECLITTFQDVYFVSESFEDAKEKMREFTKTIKRPFGVKYNPYTRSIQILKDTKSITSAMNELQHDLDVVSDALAKVSRKPSI train_WT_idx001428 train +d-glucuronate [Fe+2] MIEDNKENKDHSLERGRASLIFSLKNEVGGLIKALKIFQEKHVNLLHIESRKSKRRNSEFEIFVDCDINREQLNDIFHLLKSHTNVLSVNLPDNFTLKEDGMETVPWFPKKISDLDHCANRVLMYGSELDADHPGFKDNVYRKRRKYFADLAMNYKHGDPIPKVEFTEEEIKTWGTVFQELNKLYPTHACREYLKNLPLLSKYCGYREDNIPQLEDVSNFLKERTGFSIRPVAGYLSPRDFLSGLAFRVFHCTQYVRHSSDPFYTPEPDTCHELLGHVPLLAEPSFAQFSQEIGLASLGASEEAVQKLATCYFFTVEFGLCKQDGQLRVFGAGLLSSISELKHALSGHAKVKPFDPKITCKQECLITTFQDVYFVSESFEDAKEKMREFTKTIKRPFGVKYNPYTRSIQILKDTKSITSAMNELQHDLDVVSDALAKVSRKPSI train_WT_idx001429 train +d-sorbitol CC(O)C(O)C1CNc2[nH]c(=N)nc(O)c2N1 MQPAMMMFSSKYWARRGFSLDSAVPEEHQLLGSSTLNKPNSGKNDDKGNKGSSKREAATESGKTAVVFSLKNEVGGLVKALRLFQEKRVNMVHIESRKSRRRSSEVEIFVDCECGKTEFNELIQLLKFQTTIVTLNPPENIWTEEEELEDVPWFPRKISELDKCSHRVLMYGSELDADHPGFKDNVYRQRRKYFVDVAMGYKYGQPIPRVEYTEEETKTWGVVFRELSKLYPTHACREYLKNFPLLTKYCGYREDNVPQLEDVSMFLKERSGFTVRPVAGYLSPRDFLAGLAYRVFHCTQYIRHGSDPLYTPEPDTCHELLGHVPLLADPKFAQFSQEIGLASLGASDEDVQKLATCYFFTIEFGLCKQEGQLRAYGAGLLSSIGELKHALSDKACVKAFDPKTTCLQECLITTFQEAYFVSESFEEAKEKMRDFAKSITRPFSVYFNPYTQSIEILKDTRSIENVVQDLRSDLNTVCDALNKMNQYLGI train_WT_idx001430 train +nadp+ [Cu+2] MAGRARSGLLLLLLGLLALQSSCLAFRSPLSVFKRFKETTRSFSNECLGTIGPVTPLDASDFALDIRMPGVTPKESDTYFCMSMRLPVDEEAFVIDFKPRASMDTVHHMLLFGCNMPSSTGSYWFCDEGTCTDKANILYAWARNAPPTRLPKGVGFRVGGETGSKYFVLQVHYGDISAFRDNHKDCSGVSVHLTRVPQPLIAGMYLMMSVDTVIPPGEKVVNADISCQYKMYPMHVFAYRVHTHHLGKVVSGYRVRNGQWTLIGRQNPQLPQAFYPVEHPVDVTFGDILAARCVFTGEGRTEATHIGGTSSDEMCNLYIMYYMEAKYALSFMTCTKNVAPDMFRTIPAEANIPIPVKPDMVMMHGHHKEAENKEKSALMQQPKQGEEEVLEQGDFYSLLSKLLGEREDVHVHKYNPTEKTESGSDLVAEIANVVQKKDLGRSDAREGAEHEEWGNAILVRDRIHRFHQLESTLRPAESRAFSFQQPGEGPWEPEPSGDFHVEEELDWPGVYLLPGQVSGVALDSKNNLVIFHRGDHVWDGNSFDSKFVYQQRGLGPIEEDTILVIDPNNAEILQSSGKNLFYLPHGLSIDTDGNYWVTDVALHQVFKLDPHSKEGPLLILGRSMQPGSDQNHFCQPTDVAVEPSTGAVFVSDGYCNSRIVQFSPSGKFVTQWGEESSGSSPRPGQFSVPHSLALVPHLDQLCVADRENGRIQCFKTDTKEFVREIKHASFGRNVFAISYIPGFLFAVNGKPYFGDQEPVQGFVMNFSSGEIIDVFKPVRKHFDMPHDIVASEDGTVYIGDAHTNTVWKFTLTEKMEHRSVKKAGIEVQEIKEAEAVVEPKVENKPTSSELQKMQEKQKLSTEPGSGVSVVLITTLLVIPVLVLLAIVMFIRWKKSRAFGDHDRKLESSSGRVLGRFRGKGSGGLNLGNFFASRKGYSRKGFDRVSTEGSDQEKDEDDGTESEEEYSAPLPKPAPSS train_WT_idx001431 train +glyceraldehyde O=C1O[C@H]([C@@H](O)CO)C([O-])=C1O MDSFPVINMEKLEGQERAATMKLINDACENWGFFELVNHSIPVELMDEVERLTKEHYKKCMEQRFKELMASKVEGAVVDANDMDWESTFFIRHLPVSNLSEIPDLTDEHRKVMKEFAEKLEKLAEQVLDLLCENLGLEKGYLKMAFAGTTTGLPTFGTKVSNYPPCPRPELFKGLRAHTDAGGLILLFQDDRVAGLQLLKDGEWVDVPPMNHSIVINLGDQVEVITNGKYKSVMHRVVAQTDGNRMSLASFYNPGSDAVIFPAPALVEKEAEEKKEVYPKFVFEDYMNLYAGLKFQAKEPRFEVMKMKAVETANLSPITT train_WT_idx001434 train +glyceraldehyde CNC[C@H](O)c1ccc(O)c(O)c1 MLLAALYCLLWSFRTSAGHFPRACASSKSLTEKECCPPWAGDGSPCGRLSGRGSCQDVILSTAPLGPQFPFTGVDDRESWPSIFYNRTCQCFSNFMGFNCGSCKFGFRGPRCTERRLLVRRNIFDLSVPEKNKFLAYLTLAKHTTSPDYVIPTGTYGQMNHGTTPLFNDVSVYDLFVWMHYYVSRDTLLGDSEVWRDIDFAHEAPGFLPWHRLFLLLWEQEIQKLTGDENFTIPYWDWRDAENCDVCTDEYMGGRNPANPNLLSPASFFSSWQIVCSRLEEYNSRQALCNGTSEGPLLRNPGNHDKARTPRLPSSADVEFCLSLTQYESGSMDKAANFSFRNTLEGFADPVTGIADASQSSMHNALHIYMNGTMSQVPGSANDPIFLLHHAFVDSIFEQWLRKYHPLQDVYPEANAPIGHNRESYMVPFIPLYRNGDFFISSKDXGYDYSYLQDSEPDIFQDYIKPYLEQAQRIWPWLIGAAVVGSVLTAVLGGLTSLLCRRKRNQLPEEKQPLLMEKEDYHNLMYQSHL train_WT_idx001436 train +9-cis-retinal CNC[C@H](O)c1ccc(O)c(O)c1 MSELEKAVVALIDVFHQYSGREGDKHKLKKSELKELINNELSHFLEEIKEQEVVDKVMETLDSDGDGECDFQEFMAFVAMITTACHEFFEHE train_WT_idx001437 train +9-cis-retinal O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 MSLIATVGPTGGVKNRLNIVDFVKNEKFFTLYVRSLELLQAKEQHDYSSFFQLAGIHGLPFTEWAKERPSMNLYKAGYCTHGQVLFPTWHRTYLSVLEQILQGAAIEVAKKFTSNQTDWVQAAQDLRQPYWDWGFELMPPDEVIKNEEVNITNYDGKKISVKNPILRYHFHPIDPSFKPYGDFATWRTTVRNPDRNRREDIPGLIKKMRLEEGQIREKTYNMLKFNDAWERFSNHGISDDQHANSLESVHDDIHVMVGYGKIEGHMDHPFFAAFDPIFWLHHTNVDRLLSLWKAINPDVWVTSGRNRDGTMGIAPNAQINSETPLEPFYQSGDKVWTSASLADTARLGYSYPDFDKLVGGTKELIRDAIDDLIDERYGSKPSSGARNTAFDLLADFKGITKEHKEDLKMYDWTIHVAFKKFELKESFSLLFYFASDGGDYDQENCFVGSINAFRGTAPETCANCQDNENLIQEGFIHLNHYLARDLESFEPQDVHKFLKEKGLSYKLYSRGDKPLTSLSVKIEGRPLHLPPGEHRPKYDHTQARVVFDDVAVHVIN train_WT_idx001438 train +nadph O=C(O)Cc1ccc(O)c(O)c1 MSLIATVGPTGGVKNRLNIVDFVKNEKFFTLYVRSLELLQAKEQHDYSSFFQLAGIHGLPFTEWAKERPSMNLYKAGYCTHGQVLFPTWHRTYLSVLEQILQGAAIEVAKKFTSNQTDWVQAAQDLRQPYWDWGFELMPPDEVIKNEEVNITNYDGKKISVKNPILRYHFHPIDPSFKPYGDFATWRTTVRNPDRNRREDIPGLIKKMRLEEGQIREKTYNMLKFNDAWERFSNHGISDDQHANSLESVHDDIHVMVGYGKIEGHMDHPFFAAFDPIFWLHHTNVDRLLSLWKAINPDVWVTSGRNRDGTMGIAPNAQINSETPLEPFYQSGDKVWTSASLADTARLGYSYPDFDKLVGGTKELIRDAIDDLIDERYGSKPSSGARNTAFDLLADFKGITKEHKEDLKMYDWTIHVAFKKFELKESFSLLFYFASDGGDYDQENCFVGSINAFRGTAPETCANCQDNENLIQEGFIHLNHYLARDLESFEPQDVHKFLKEKGLSYKLYSRGDKPLTSLSVKIEGRPLHLPPGEHRPKYDHTQARVVFDDVAVHVIN train_WT_idx001440 train +pyridine-3-aldehyde CC(C(=O)O)c1ccc(O)c(O)c1 MSLIATVGPTGGVKNRLNIVDFVKNEKFFTLYVRSLELLQAKEQHDYSSFFQLAGIHGLPFTEWAKERPSMNLYKAGYCTHGQVLFPTWHRTYLSVLEQILQGAAIEVAKKFTSNQTDWVQAAQDLRQPYWDWGFELMPPDEVIKNEEVNITNYDGKKISVKNPILRYHFHPIDPSFKPYGDFATWRTTVRNPDRNRREDIPGLIKKMRLEEGQIREKTYNMLKFNDAWERFSNHGISDDQHANSLESVHDDIHVMVGYGKIEGHMDHPFFAAFDPIFWLHHTNVDRLLSLWKAINPDVWVTSGRNRDGTMGIAPNAQINSETPLEPFYQSGDKVWTSASLADTARLGYSYPDFDKLVGGTKELIRDAIDDLIDERYGSKPSSGARNTAFDLLADFKGITKEHKEDLKMYDWTIHVAFKKFELKESFSLLFYFASDGGDYDQENCFVGSINAFRGTAPETCANCQDNENLIQEGFIHLNHYLARDLESFEPQDVHKFLKEKGLSYKLYSRGDKPLTSLSVKIEGRPLHLPPGEHRPKYDHTQARVVFDDVAVHVIN train_WT_idx001441 train +pyridine-3-aldehyde CCOc1ccc(O)cc1 MSLIATVGPTGGVKNRLNIVDFVKNEKFFTLYVRSLELLQAKEQHDYSSFFQLAGIHGLPFTEWAKERPSMNLYKAGYCTHGQVLFPTWHRTYLSVLEQILQGAAIEVAKKFTSNQTDWVQAAQDLRQPYWDWGFELMPPDEVIKNEEVNITNYDGKKISVKNPILRYHFHPIDPSFKPYGDFATWRTTVRNPDRNRREDIPGLIKKMRLEEGQIREKTYNMLKFNDAWERFSNHGISDDQHANSLESVHDDIHVMVGYGKIEGHMDHPFFAAFDPIFWLHHTNVDRLLSLWKAINPDVWVTSGRNRDGTMGIAPNAQINSETPLEPFYQSGDKVWTSASLADTARLGYSYPDFDKLVGGTKELIRDAIDDLIDERYGSKPSSGARNTAFDLLADFKGITKEHKEDLKMYDWTIHVAFKKFELKESFSLLFYFASDGGDYDQENCFVGSINAFRGTAPETCANCQDNENLIQEGFIHLNHYLARDLESFEPQDVHKFLKEKGLSYKLYSRGDKPLTSLSVKIEGRPLHLPPGEHRPKYDHTQARVVFDDVAVHVIN train_WT_idx001443 train +glucuronate CC(C)(C)c1ccc(O)cc1 MSRVVITGVSGTIANRLEINDFVKNDKFFSLYIQALQVMSSVPPQENVRSFFQIGGIHGLPYTPWDGITGDQPFDPNTQWGGYCTHGSVLFPTWHRPYVLLYEQILHKHVQDIAATYTTSDKAAWVQAAANLRQPYWDWAANAVPPDQVIVSKKVTITGSNGHKVEVDNPLYHYKFHPIDSSFPRPYSEWPTTLRQPNSSRPNATDNVAKLRNVLRASQENITSNTYSMLTRVHTWKAFSNHTVGDGGSTSNSLEAIHDGIHVDVGGGGHMGDPAVAAFDPIFFLHHCNVDRLLSLWAAINPGVWVSPGDSEDGTFILPPEAPVDVSTPLTPFSNTETTFWASGGITDTTKLGYTYPEFNGLDLGNAQAVKAAIGNIVNRLYGASVFSGFAAATSAIGAGSVASLAADVPLEKAPAPAPEAAAQPPVPAPAHVEPAVRAVSVHAAAAQPHAEPPVHVSAGGHPSPHGFYDWTARIEFKKYEFGSSFSVLLFLGPVPEDPEQWLVSPNFVGAHHAFVNSAAGHCANCRSQGNVVVEGFVHLTKYISEHAGLRSLNPEVVEPYLTNELHWRVLKADGSVGQLESLEVSVYGTPMNLPVGAMFPVPGNRRHFHGITHGRVGGSRHAIV train_WT_idx001446 train +d-galactose CC(C)(C)c1ccc(O)c(O)c1 MSRVVITGVSGTIANRLEINDFVKNDKFFSLYIQALQVMSSVPPQENVRSFFQIGGIHGLPYTPWDGITGDQPFDPNTQWGGYCTHGSVLFPTWHRPYVLLYEQILHKHVQDIAATYTTSDKAAWVQAAANLRQPYWDWAANAVPPDQVIVSKKVTITGSNGHKVEVDNPLYHYKFHPIDSSFPRPYSEWPTTLRQPNSSRPNATDNVAKLRNVLRASQENITSNTYSMLTRVHTWKAFSNHTVGDGGSTSNSLEAIHDGIHVDVGGGGHMGDPAVAAFDPIFFLHHCNVDRLLSLWAAINPGVWVSPGDSEDGTFILPPEAPVDVSTPLTPFSNTETTFWASGGITDTTKLGYTYPEFNGLDLGNAQAVKAAIGNIVNRLYGASVFSGFAAATSAIGAGSVASLAADVPLEKAPAPAPEAAAQPPVPAPAHVEPAVRAVSVHAAAAQPHAEPPVHVSAGGHPSPHGFYDWTARIEFKKYEFGSSFSVLLFLGPVPEDPEQWLVSPNFVGAHHAFVNSAAGHCANCRSQGNVVVEGFVHLTKYISEHAGLRSLNPEVVEPYLTNELHWRVLKADGSVGQLESLEVSVYGTPMNLPVGAMFPVPGNRRHFHGITHGRVGGSRHAIV train_WT_idx001447 train +5alpha-androstane-3alpha-ol-17-one CC(C(=O)O)c1ccc(O)c(O)c1 MSRVVITGVSGTIANRLEINDFVKNDKFFSLYIQALQVMSSVPPQENVRSFFQIGGIHGLPYTPWDGITGDQPFDPNTQWGGYCTHGSVLFPTWHRPYVLLYEQILHKHVQDIAATYTTSDKAAWVQAAANLRQPYWDWAANAVPPDQVIVSKKVTITGSNGHKVEVDNPLYHYKFHPIDSSFPRPYSEWPTTLRQPNSSRPNATDNVAKLRNVLRASQENITSNTYSMLTRVHTWKAFSNHTVGDGGSTSNSLEAIHDGIHVDVGGGGHMGDPAVAAFDPIFFLHHCNVDRLLSLWAAINPGVWVSPGDSEDGTFILPPEAPVDVSTPLTPFSNTETTFWASGGITDTTKLGYTYPEFNGLDLGNAQAVKAAIGNIVNRLYGASVFSGFAAATSAIGAGSVASLAADVPLEKAPAPAPEAAAQPPVPAPAHVEPAVRAVSVHAAAAQPHAEPPVHVSAGGHPSPHGFYDWTARIEFKKYEFGSSFSVLLFLGPVPEDPEQWLVSPNFVGAHHAFVNSAAGHCANCRSQGNVVVEGFVHLTKYISEHAGLRSLNPEVVEPYLTNELHWRVLKADGSVGQLESLEVSVYGTPMNLPVGAMFPVPGNRRHFHGITHGRVGGSRHAIV train_WT_idx001448 train +5alpha-androstane-3alpha-ol-17-one CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MDTTVPTFSLAELQQGLHQDEFRRCLRDKGLFYLTDCGLTDTELKSAKDLVIDFFEHGSEAEKRAVTSPVPTMRRGFTGLESESTAQITNTGSYSDYSMCYSMGTADNLFPSGDFERIWTQYFDRQYTASRAVAREVLRATGTEPDGGVEAFLDCEPLLRFRYFPQVPEHRSAEEQPLRMAPHYDLSMVTLIQQTPCANGFVSLQAEVGGAFTDLPYRPDAVLVFCGAIATLVTGGQVKAPRHHVAAPRRDQIAGSSRTSSVFFLRPNADFTFSVPLARECGFDVSLDGETATFQDWIGGNYVNIRRTSKA train_WT_idx001450 train +5alpha-androstane-3alpha-ol-17-one CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O MDTTVPTFSLAELQQGLHQDEFRRCLRDKGLFYLTDCGLTDTELKSAKDLVIDFFEHGSEAEKRAVTSPVPTMRRGFTGLESESTAQITNTGSYSDYSMCYSMGTADNLFPSGDFERIWTQYFDRQYTASRAVAREVLRATGTEPDGGVEAFLDCEPLLRFRYFPQVPEHRSAEEQPLRMAPHYDLSMVTLIQQTPCANGFVSLQAEVGGAFTDLPYRPDAVLVFCGAIATLVTGGQVKAPRHHVAAPRRDQIAGSSRTSSVFFLRPNADFTFSVPLARECGFDVSLDGETATFQDWIGGNYVNIRRTSKA train_WT_idx001451 train +5alpha-androstane-3alpha-ol-17-one CCCCCC(/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)OO MSRQSISLRFPLLLLLLSPSPVFSADPGAPAPVNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPEIWTWLRTTLRPSPSFIHFLLTHGRWLWDFVNATFIRDTLMRLVLTVRSNLIPSPPTYNIAHDYISWESFSNVSYYTRILPSVPRDCPTPMDTKGKKQLPDAEFLSRRFLLRRKFIPDPQSTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDNLERQYQLRLFKDGKLKYQMLNGEVYPPSVEEAPVLMHYPRGIPPQSQMAVGQEVFGLLPGLMLYATIWLREHNRVCDLLKAEHPTWGDEQLFQTARLILIGETIKIVIEEYVQQLSGYFLQLKFDPELLFGAQFQYRNRIAMEFNQLYHWHPLMPDSFRVGPQDYSYEQFLFNTSMLVDYGVEALVDAFSRQPAGRIGGGRNIDHHILHVAVDVIKESRVLRLQPFNEYRKRFGMKPYTSFQELTGEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEMGAPFSLKGLLGNPICSPEYWKASTFGGEVGFNLVKTATLKKLVCLNTKTCPYVSFHVPDPRQEDRPGVERPPTEL train_WT_idx001453 train +5alpha-androstane-3alpha-ol-17-one COc1ccccc1O MSRQSISLRFPLLLLLLSPSPVFSADPGAPAPVNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPEIWTWLRTTLRPSPSFIHFLLTHGRWLWDFVNATFIRDTLMRLVLTVRSNLIPSPPTYNIAHDYISWESFSNVSYYTRILPSVPRDCPTPMDTKGKKQLPDAEFLSRRFLLRRKFIPDPQSTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDNLERQYQLRLFKDGKLKYQMLNGEVYPPSVEEAPVLMHYPRGIPPQSQMAVGQEVFGLLPGLMLYATIWLREHNRVCDLLKAEHPTWGDEQLFQTARLILIGETIKIVIEEYVQQLSGYFLQLKFDPELLFGAQFQYRNRIAMEFNQLYHWHPLMPDSFRVGPQDYSYEQFLFNTSMLVDYGVEALVDAFSRQPAGRIGGGRNIDHHILHVAVDVIKESRVLRLQPFNEYRKRFGMKPYTSFQELTGEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEMGAPFSLKGLLGNPICSPEYWKASTFGGEVGFNLVKTATLKKLVCLNTKTCPYVSFHVPDPRQEDRPGVERPPTEL train_WT_idx001455 train +5alpha-androstane-3alpha-ol-17-one CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-] MLARALLLCAVLALSHTANPCCSHPCQNRGVCMSVGFDQYKCDCTRTGFYGENCSTPEFLTRIKLFLKPTPNTVHYILTHFKGFWNVVNNIPFLRNAIMSYVLTSRSHLIDSPPTYNADYGYKSWEAFSNLSYYTRALPPVPDDCPTPLGVKGKKQLPDSNEIVEKLLLRRKFIPDPQGSNMMFAFFAQHFTHQFFKTDHKRGPAFTNGLGHGVDLNHIYGETLARQRKLRLFKDGKMKYQIIDGEMYPPTVKDTQAEMIYPPQVPEHLRFAVGQEVFGLVPGLMMYATIWLREHNRVCDVLKQEHPEWGDEQLFQTSRLILIGETIKIVIEDYVQHLSGYHFKLKFDPELLFNKQFQYQNRIAAEFNTLYHWHPLLPDTFQIHDQKYNYQQFIYNNSILLEHGITQFVESFTRQIAGRVAGGRNVPPAVQKVSQASIDQSRQMKYQSFNEYRKRFMLKPYESFEELTGEKEMSAELEALYGDIDAVELYPALLVEKPRPDAIFGETMVEVGAPFSLKGLMGNVICSPAYWKPSTFGGEVGFQIINTASIQSLICNNVKGCPFTSFSVPDPELIKTVTINASSSRSGLDDINPTVLLKERSTEL train_WT_idx001456 train +5alpha-androstane-3alpha-ol-17-one C[N+](C)(C)[C@@H](Cc1cnc[nH]1)C(=O)[O-] MPSAESMTPSSALGQLKATGQHVLSKLQQQTSNADIIDIRRVAVEINLKTEITSMFRPKDGPRQLPTLLLYNERGLQLFERITYLEEYYLTNDEIKILTKHATEMASFIPSGAMIIELGSGNLRKVNLLLEALDNAGKAIDYYALDLSREELERTLAQVPSYKHVKCHGLLGTYDDGRDWLKAPENINKQKCILHLGSSIGNFNRSDAATFLKGFTDVLGPNDKMLIGVDACNDPARVYHAYNDKVGITHEFILNGLRNANEIIGETAFIEGDWRVIGEYVYDEEGGRHQAFYAPTRDTMVMGELIRSHDRIQIEQSLKYSKEESERLWSTAGLEQVSEWTYGNEYGLHLLAKSRMSFSLIPSVYARSALPTLDDWEALWATWDVVTRQMLPQEELLEKPIKLRNACIFYLGHIPTFLDIQLTKTTKQAPSEPAHFCKIFERGIDPDVDNPELCHAHSEIPDEWPPVEEILTYQETVRSRLRGLYAHGIANIPRNVGRAIWVGFEHELMHIETLLYMMLQSDKTLIPTHIPRPDFDKLARKAESERVPNQWFKIPAQEITIGLDDPEDGSDINKHYGWDNEKPPRRVQVAAFQAQGRPITNEEYAQYLLEKNIDKLPASWARLDNENISNGTTNSVSGHHSNRTSKQQLPSSFLEKTAVRTVYGLVPLKHALDWPVFASYDELAGCAAYMGGRIPTFEETRSIYAYADALKKKKEAERQLGRTVPAVNAHLTNNGVEITPPSSPSSETPAESSSPSDSNTTLITTEDLFSDLDGANVGFHNWHPMPITSKGNTLVGQGELGGVWEWTSSVLRKWEGFEPMELYPGYTADFFDEKHNIVLGGSWATHPRIAGRKSFVNWYQRNYPYAWVGARVVRDL train_WT_idx001457 train +5alpha-androstane-3alpha-ol-17-one N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MVKTVAVMVGSLRKDSLAHKLMKVLQK train_WT_idx001458 train +nad+ [Fe+2] MTNALLSIAVLLFSMLSLAQAETHTFNWTTGWDYRNVDGLKSRPVITCNGQFPWPDITVNKGDRVQIYLTNGMNNTNTSMHFHGLFQNGTASMDGVPFLTQCPIAPGSTMLYNFTVDYNVGTYWYHSHTDGQYEDGMKGLFIIKDDSFPYDYDEELSLSLSEWYHDLVTDLTKSFMSVYNPTGAEPIPQNLIVNNTMNLTWEVQPDTTYLLRIVNVGGFVSQYFWIEDHEMTVVEIDGITTEKNVTDMLYITVAQRYTVLVHTKNDTDKNFAIMQKFDDTMLDVIPSDLQLNATSYMVYNKTAALPTQNYVDSIDNFLDDFYLQPYEKEAIYGEPDHVITVDVVMDNLKNGVNYAFFNNITYTAPKVPTLMTVLSSGDQANNSEIYGSNTHTFILEKDEIVEIVLNNQDTGTHPFHLHGHAFQTIQRDRTYDDALGEVPHSFDPDNHPAFPEYPMRRDTLYVRPQSNFVIRFKADNPGVWFFHCHIEWHLLQGLGLVLVEDPFGIQDAHSQQLSENHLEVCQSCSVATEGNAAANTLDLTDLTGENVQHAFIPTGFTKKGIIAMTFSCFAGILGIITIAIYGMMDMEDATEKVIRDLHVDPEVLLNEVDENEERQVNEDRHSTEKHQFLTKAKRFF train_WT_idx001460 train +nad+ [Fe+2] MDRRKFIKTSLFSALGFSVGGLSLLSCGGGGTTGSSSGQGSGTLSKQSLNIPGYFLFPDGQRVSITAKWTTLEVIPGKSTDMLVYEIDNEYNPVIFLRKGQTFSADFVNNSGEDSIIHWHGFRAPWKSDGHPYYAVKDGETYSYPDFTIIDRSGTYFYHPHPHGRTGYQVYYGLAGMIIIEDEDEDNLKQALDLEYGVIDIPLIIQDKTFDSSGQLVYNPMGHMGFWGDTILVNLTPNPYMDVERKIYRFRILNGSNARPYRLALLRGNQRMRFWVIGVEGGLLDTPKEVNEILVAPGERIDILVDFRDASVNDVIKLYNFPHNLIGMGMIGMRMGMGMERGMGMGNGMNMDMGMADNSEFEVMEFRVTKDSAYDKSIPQRLSEVTPINTDGAQVQRITLGMRRMVFTINGETWEDGYANPQDINNPKVLFEQNNGDVVIIEYVNNTGMYHPMHIHGFQFQVLERSLGPLRATDLGWKDTVIVAPMETVRIAVDMSHPYNEHQIYLLHCHILEHHDEGMMVNYRVNA train_WT_idx001461 train +nad+ [Cu+2] MNLEKFVDELPIPEVAEPVKKNPRQTYYEIAMEEVFLKVHRGLPPTKLWTYNGSLPGPTIKANRNEKVKVKWMNKLPLKHFLPVDHTIHAGHHDEPEVKTVVHLHGGVTPASSDGYPEAWFSRDFEATGPFFEREVYEYPNHQQACTLWYHDHAMALTRLNVYAGLAGFYLISDAFEKSLELPKDEYDIPLMIMDRTFQEDGALFYPSRPNNTPEESDLPDPSIVPFFCGETILVNGKVWPYLEVEPRKYRFRILNASNTRTYELHLDNDATILQIGSDGGFLPRPVQHQSFSIAPAERFDVIIDFSAYENKTIVLKNTAGCGQEVNPETDANIMQFKVTRPLKGRAAKTLRPIFKPLPPLRPSRADNERTLTLTGTQDKYGRPILLLDNRFWNDPVTENPRLGSVEVWNIVNPTRGTHPIHLHLVQFRVIDRRPFDTDIYQSTGEIVYTGPNEAPPLHEQGYKDTIQAHAGEVIRIIARFVPYSGRYVWHCHILEHEDYDMMRPMDII train_WT_idx001462 train +nad+ Oc1nc(O)c2nc[nH]c2n1 MSLDLQGLAQAAARGPFVRVLVVETRGSTPREVGAEMRVWPDHTQGTIGGGTLEAEAITIARGLTAPALRRFPLGPALGQCCGGAVTLAFEPLDAESLTRIAGPFHARPLTGPDMPLAVQRALSLARNSGQRPPLLLDGWLIERLAPPAQELWIWGAGHVGRALVATLAPLPHWSIRWADFDESRFPEPIPETVMPVIAENPADLVPLAAASAHHLILTYSHALDLELCHRILRHGFAACGLIGSQTKWSRFQRRLRDLGHAHAQISRIACPIGDPRLGKEPQAIAISVAAALLRERVGHAGLTVNTEGQTG train_WT_idx001463 train +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MKSTKILILGAGPAGFSAAKAALGKCDDITMINSEKYLPYYRPRLNEIIAKNKSIDDILIKKNDWYEKNNIKVITSEFATSIDPNNKLVTLKSGEKIKYEKLIIASGSIANKIKVPHADEIFSLYSYDDALKIKDECKNKGKAFIIGGGILGIELAQAIIDSGTPASIGIILEYPLERQLDRDGGLFLKDKLDRLGIKIYTNSNFEEMGDLIRSSCVITAVGVKPNLDFIKDTEIASKRGILVNDHMETSIKDIYACGDVAEFYGKNPGLINIANKQGEVAGLNACGEDASYSEIIPSPILKVSGISIISCGDIENNKPSKVFRSTQEDKYIVCMLKENKIDAAAVIGDVSLGTKLKKAIDSSKSFDNISSLDAILNNL train_WT_idx001465 train +3alpha-hydroxy-5beta-pregnane-20-one N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MTTAVTAAVSFPSTKTTSLSARSSSVISPDKISYKKVPLYYRNVSATGKMGPIRAQIASDVEAPPPAPAKVEKHSKKMEEGITVNKFKPKTPYVGRCLLNTKITGDDAPGETWHMVFSHEGEIPYREGQSVGVIPDGEDKNGKPHKLRLYSIASSALGDFGDAKSVSLCVKRLIYTNDAGETIKGVCSNFLCDLKPGAEVKLTGPVGKEMLMPKDPNATIIMLGTGTGIAPFRSFLWKMFFEKHDDYKFNGLAWLFLGVPTSSSLLYKEEFEKMKEKAPDNFRLDFAVSREQTNEKGEKMYIQTRMAQYAVELWEMLKKDNTYFYMCGLKGMEKGIDDIMVSLAAAEGIDWIEYKRQLKKAEQWNVEVY train_WT_idx001466 train +nadph [Cd+2] MTTAVTAAVSFPSTKTTSLSARSSSVISPDKISYKKVPLYYRNVSATGKMGPIRAQIASDVEAPPPAPAKVEKHSKKMEEGITVNKFKPKTPYVGRCLLNTKITGDDAPGETWHMVFSHEGEIPYREGQSVGVIPDGEDKNGKPHKLRLYSIASSALGDFGDAKSVSLCVKRLIYTNDAGETIKGVCSNFLCDLKPGAEVKLTGPVGKEMLMPKDPNATIIMLGTGTGIAPFRSFLWKMFFEKHDDYKFNGLAWLFLGVPTSSSLLYKEEFEKMKEKAPDNFRLDFAVSREQTNEKGEKMYIQTRMAQYAVELWEMLKKDNTYFYMCGLKGMEKGIDDIMVSLAAAEGIDWIEYKRQLKKAEQWNVEVY train_WT_idx001467 train +nadph CC1=C(Br)C(=O)C(C(C)C)=C(Br)C1=O MTTAVTAAVSFPSTKTTSLSARSSSVISPDKISYKKVPLYYRNVSATGKMGPIRAQIASDVEAPPPAPAKVEKHSKKMEEGITVNKFKPKTPYVGRCLLNTKITGDDAPGETWHMVFSHEGEIPYREGQSVGVIPDGEDKNGKPHKLRLYSIASSALGDFGDAKSVSLCVKRLIYTNDAGETIKGVCSNFLCDLKPGAEVKLTGPVGKEMLMPKDPNATIIMLGTGTGIAPFRSFLWKMFFEKHDDYKFNGLAWLFLGVPTSSSLLYKEEFEKMKEKAPDNFRLDFAVSREQTNEKGEKMYIQTRMAQYAVELWEMLKKDNTYFYMCGLKGMEKGIDDIMVSLAAAEGIDWIEYKRQLKKAEQWNVEVY train_WT_idx001468 train +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MREDTKVYDITIIGGGPVGLFTAFYGGMRQASVKIIESLPQLGGQLSALYPEKYIYDVAGFPKIRAQELINNLKEQMAKFDQTICLEQAVESVEKQADGVFKLVTNEETHYSKTVIITAGNGAFKPRKLELENAEQYEGKNLHYFVDDLQKFAGRRVAILGGGDSAVDWALMLEPIAKEVSIIHRRDKFRAHEHSVENLHASKVNVLTPFVPAELIGEDKIEQLVLEEVKGDRKEILEIDDLIVNYGFVSSLGPIKNWGLDIEKNSIVVKSTMETNIEGFFAAGDICTYEGKVNLIASGFGEAPTAVNNAKAYMDPKARVQPLHSTSLFENK train_WT_idx001469 train +5alpha-androstane-3,17-dione N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MATVMAAAVSSFPSSSAVVAKASPASPCAAPHFRPRAVRAAIRAQASAVEAPATAKAKKESKKQEEGVVTNLYKPKEPYVGRCLLNTKITGDDAPGETWHMVFSTEGKIPYREGQSIGVIADGVDKNGKPHKVRLYSIASSAIGDFGDSKTVSLCVKRLIYTNDAGEIVKGVCSNFLCDLQPGDNVQITGPVGKEMLMPKDPNATIIMLATGTGIAPFRSFLWKMFFEKHDDYKFNGLGWLFLGVPTSSSLLYKEEFGKMKERAPENFRVDYAVSREQTNAAGERMYIQTRMAEYKEELWELLKKDNTYVYMCGLKGMEKGIDDIMVSLAEKDGIDWFDYKKQLKRGDQWNVEVY train_WT_idx001470 train +5alpha-androstane-3,17-dione N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSTSTFATSCTLLGNVRTTQASQTAVKSPSSLSFFSQVTKVPSLKTSKKLDVSAMAVYKVKLVGPEGEEHEFDAPDDAYILDAAETAGVELPYSCRAGACSTCAGKIESGSVDQSDGSFLDDGQQEEGYVLTCVSYPKSDCVIHTHKEGDLY train_WT_idx001471 train +5beta-androstane-3,17-dione N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 VAVGASKVLCMSVQQASRSKVSVAPLHLESAKEPPLNTYKPKEPFTATIVSVESLVGPKAPGETCHIVIDHGGNVPYWEGQSYGVIPPGENPKKPGAPQNVRLYSIASTRYGDNFDGRTGSLCVRRAVYYDPETGKEDPSKNGVCSNFLCNSKPGDKIQLTGPSGKIMLLPEEDPNATHIMIATGTGVAPFRGYLRRMFMEDVPNYRFGGLAWLFLGVANSDSLLYDEEFTSYLKQYPDNFRYDKALSREQKNRSGGKMYVQDKIEEYSDEIFKLLDGGAHIYFCGLKGMMPGIQDTLKKVAERRGESWDQKLAQLKKNKQWHVEVY train_WT_idx001472 train +p-nitrobenzaldehyde N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAATTTTMMGMATTFVPKPQAPPMMAALPSNTGRSLFGLKTGSRGGRMTMAAYKVTLVTPTGNVEFQCPDDVYILDAAEEEGIDLPYSCRAGSCSSCAGKLKTGSLNQDDQSFLDDDQIDEGWVLTCAAYPVSDVTIETHKEEELTA train_WT_idx001473 train +p-nitrobenzaldehyde O=[N+]([O-])c1ccc(-[n+]2nc(-c3ccccc3)nn2-c2ccc(I)cc2)cc1.[Cl-] VAVGASKVLCMSVQQASRSKVSVAPLHLESAKEPPLNTYKPKEPFTATIVSVESLVGPKAPGETCHIVIDHGGNVPYWEGQSYGVIPPGENPKKPGAPQNVRLYSIASTRYGDNFDGRTGSLCVRRAVYYDPETGKEDPSKNGVCSNFLCNSKPGDKIQLTGPSGKIMLLPEEDPNATHIMIATGTGVAPFRGYLRRMFMEDVPNYRFGGLAWLFLGVANSDSLLYDEEFTSYLKQYPDNFRYDKALSREQKNRSGGKMYVQDKIEEYSDEIFKLLDGGAHIYFCGLKGMMPGIQDTLKKVAERRGESWDQKLAQLKKNKQWHVEVY train_WT_idx001474 train +9,10-phenanthroquinone CC=O MTKKIKCALIGPGNIGTDLLAKLQRSPVLEPIWMVGIDPESDGLKRAREMGIKTTADGVDGLIPHMQADGVQIVFDATSAYVHADNSRKVNALGALMIDLTPAAIGPFCVPTVNLKEHVGKGEMNVNMVTCGGQATIPMVAAVSRVQPVAYGEIVATVSSKSAGPGTRKNIDEFTRTTAGAVEKVGGAKKGKAIIILNPAEPPLIMRDTVHCLLESEPDQAKITESIHAMIKEVQKYVPGYKLVNGPVFDGLRVSVYLEVEGLGDYLPKYAGNLDIMTAAAARTAEMFAEEILAGQLTLQPVHA train_WT_idx001477 train +9,10-phenanthroquinone CC=O MKLEGKKVTVHDMTLRDGMHPKRHQMTLEQMKSIACGLDAAGIPLIEVTHGDGLGGSSVNYGFPAHSDEEYLGAVIPLMKQAKVSALLLPGIGTVEHLKMAKDLGVNTIRVATHCTEADVSEQHITQSRKLGLDTVGFLMMAHMASPEKLVSQALLMQGYGANCIYVTDSAGYMLPDDVKARLSAVRAALKPETELGFHGHHNLAMGVANSIAAIEAGATRIDAAAAGLGAGAGNTPMEVFIAVCARMGIETGVDVFKIQDVAEDLVVPIMDHVIRIDRDSLTLGYAGVYSSFLLFAKRASAKYGVPARDILVELGRRGMVGGQEDMIEDTAMTMARERGLTLTAA train_WT_idx001478 train +indomethacin CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS MTKKIKCALIGPGNIGTDLLAKLQRSPVLEPIWMVGIDPESDGLKRAREMGIKTTADGVDGLIPHMQADGVQIVFDATSAYVHADNSRKVNALGALMIDLTPAAIGPFCVPTVNLKEHVGKGEMNVNMVTCGGQATIPMVAAVSRVQPVAYGEIVATVSSKSAGPGTRKNIDEFTRTTAGAVEKVGGAKKGKAIIILNPAEPPLIMRDTVHCLLESEPDQAKITESIHAMIKEVQKYVPGYKLVNGPVFDGLRVSVYLEVEGLGDYLPKYAGNLDIMTAAAARTAEMFAEEILAGQLTLQPVHA train_WT_idx001479 train +5alpha-androstane-3alpha-ol-17-one CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS MKLEGKKVTVHDMTLRDGMHPKRHQMTLEQMKSIACGLDAAGIPLIEVTHGDGLGGSSVNYGFPAHSDEEYLGAVIPLMKQAKVSALLLPGIGTVEHLKMAKDLGVNTIRVATHCTEADVSEQHITQSRKLGLDTVGFLMMAHMASPEKLVSQALLMQGYGANCIYVTDSAGYMLPDDVKARLSAVRAALKPETELGFHGHHNLAMGVANSIAAIEAGATRIDAAAAGLGAGAGNTPMEVFIAVCARMGIETGVDVFKIQDVAEDLVVPIMDHVIRIDRDSLTLGYAGVYSSFLLFAKRASAKYGVPARDILVELGRRGMVGGQEDMIEDTAMTMARERGLTLTAA train_WT_idx001480 train +nadp+ CC(C)C=O MTKKIKCALIGPGNIGTDLLAKLQRSPVLEPIWMVGIDPESDGLKRAREMGIKTTADGVDGLIPHMQADGVQIVFDATSAYVHADNSRKVNALGALMIDLTPAAIGPFCVPTVNLKEHVGKGEMNVNMVTCGGQATIPMVAAVSRVQPVAYGEIVATVSSKSAGPGTRKNIDEFTRTTAGAVEKVGGAKKGKAIIILNPAEPPLIMRDTVHCLLESEPDQAKITESIHAMIKEVQKYVPGYKLVNGPVFDGLRVSVYLEVEGLGDYLPKYAGNLDIMTAAAARTAEMFAEEILAGQLTLQPVHA train_WT_idx001483 train +nadp+ N[C@@H](CC=O)C(=O)O MKNVGFIGWRGMVGSVLMDRMSQENDFENLNPVFFTTSQAGQKAPVFGGKDAGDLKSAFDIEELKKLDIIVTCQGGDYTNEVYPKLKATGWDGYWVDAASALRMKDDAIIVLDPVNQHVISEGLKKGIKTFVGGNCTVSLMLMAIGGLFEKDLVEWISVATYQAASGAGAKNMRELLSQMGLLEQAVSSELKDPASSILDIERKVTAKMRADNFPTDNFGAALGGSLIPWIDKLLPETGQTKEEWKGYAETNKILGLSDNPIPVDGLCVRIGALRCHSQAFTIKLKKDLPLEEIEQIIASHNEWVKVIPNDKEITLRELTPAKVTGTLSVPVGRLRKLAMGPEYLAAFTVGDQLLWGAAEPVRRILKQLVA train_WT_idx001485 train +nadp+ O=P([O-])([O-])[O-] MKNVGFIGWRGMVGSVLMDRMSQENDFENLNPVFFTTSQAGQKAPVFGGKDAGDLKSAFDIEELKKLDIIVTCQGGDYTNEVYPKLKATGWDGYWVDAASALRMKDDAIIVLDPVNQHVISEGLKKGIKTFVGGNCTVSLMLMAIGGLFEKDLVEWISVATYQAASGAGAKNMRELLSQMGLLEQAVSSELKDPASSILDIERKVTAKMRADNFPTDNFGAALGGSLIPWIDKLLPETGQTKEEWKGYAETNKILGLSDNPIPVDGLCVRIGALRCHSQAFTIKLKKDLPLEEIEQIIASHNEWVKVIPNDKEITLRELTPAKVTGTLSVPVGRLRKLAMGPEYLAAFTVGDQLLWGAAEPVRRILKQLVA train_WT_idx001486 train +nadp+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKNVGFIGWRGMVGSVLMDRMSQENDFENLNPVFFTTSQAGQKAPVFGGKDAGDLKSAFDIEELKKLDIIVTCQGGDYTNEVYPKLKATGWDGYWVDAASALRMKDDAIIVLDPVNQHVISEGLKKGIKTFVGGNCTVSLMLMAIGGLFEKDLVEWISVATYQAASGAGAKNMRELLSQMGLLEQAVSSELKDPASSILDIERKVTAKMRADNFPTDNFGAALGGSLIPWIDKLLPETGQTKEEWKGYAETNKILGLSDNPIPVDGLCVRIGALRCHSQAFTIKLKKDLPLEEIEQIIASHNEWVKVIPNDKEITLRELTPAKVTGTLSVPVGRLRKLAMGPEYLAAFTVGDQLLWGAAEPVRRILKQLVA train_WT_idx001487 train +nadp+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKRVGLIGWRGMVGSVLMQRMLEERDFDLIEPVFFTTSNVGGQGPEVGKDIAPLKDAYSIDELKTLDVILTCQGGDYTSEVFPKLREAGWQGYWIDAASSLRMEDDAVIVLDPVNRKVIDQALDAGTRNYIGGNCTVSLMLMALGGLFDAGLVEWMSAMTYQAASGAGAQNMRELLKQMGAAHASVADDLANPASAILDIDRKVAETLRSEAFPTEHFGAPLGGSLIPWIDKELPNGQSREEWKAQAETNKILARFKNPIPVDGICVRVGAMRCHSQALTIKLNKDVPLTDIEGLISQHNPWVKLVPNHREVSVRELTPAAVTGTLSVPVGRLRKLNMGSQYLGAFTVGDQLLWGAAEPLRRMLRILLER train_WT_idx001488 train +nadp+ O=P([O-])([O-])[O-] MKRVGLIGWRGMVGSVLMQRMLEERDFDLIEPVFFTTSNVGGQGPEVGKDIAPLKDAYSIDELKTLDVILTCQGGDYTSEVFPKLREAGWQGYWIDAASSLRMEDDAVIVLDPVNRKVIDQALDAGTRNYIGGNCTVSLMLMALGGLFDAGLVEWMSAMTYQAASGAGAQNMRELLKQMGAAHASVADDLANPASAILDIDRKVAETLRSEAFPTEHFGAPLGGSLIPWIDKELPNGQSREEWKAQAETNKILARFKNPIPVDGICVRVGAMRCHSQALTIKLNKDVPLTDIEGLISQHNPWVKLVPNHREVSVRELTPAAVTGTLSVPVGRLRKLNMGSQYLGAFTVGDQLLWGAAEPLRRMLRILLER train_WT_idx001489 train +nadp+ O=P([O-])([O-])[O-] MRVGLVGWRGMVGSVLMQRMVEERDFDLIEPVFFSTSQIGVPAPNFGKDAGMLHDAFDIESLKQLDAVITCQGGSYTEKVYPALRQAGWKGYWIDAASTLRMDKEAIITLDPVNLKQILHGIHHGTKTFVGGNCTVSLMLMALGGLYERGLVEWMSAMTYQAASGAGAQNMRELISQMGVINDAVSSELANPASSILDIDKKVAETMRSGSFPTDNFGVPLAGSLIPWIDVKRDNGQSKEEWKAGVEANKILGLQDSPVPIDGTCVRIGAMRCHSQALTIKLKQNIPLDEIEEMIATHNDWVKVIPNERDITARELTPAKVTGTLSVPVGRLRKMAMGDDFLNAFTVGDQLLWGAAEPLRRTLRIILAEK train_WT_idx001490 train +nadp+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MRVGLVGWRGMVGSVLMQRMVEERDFDLIEPVFFSTSQIGVPAPNFGKDAGMLHDAFDIESLKQLDAVITCQGGSYTEKVYPALRQAGWKGYWIDAASTLRMDKEAIITLDPVNLKQILHGIHHGTKTFVGGNCTVSLMLMALGGLYERGLVEWMSAMTYQAASGAGAQNMRELISQMGVINDAVSSELANPASSILDIDKKVAETMRSGSFPTDNFGVPLAGSLIPWIDVKRDNGQSKEEWKAGVEANKILGLQDSPVPIDGTCVRIGAMRCHSQALTIKLKQNIPLDEIEEMIATHNDWVKVIPNERDITARELTPAKVTGTLSVPVGRLRKMAMGDDFLNAFTVGDQLLWGAAEPLRRTLRIILAEK train_WT_idx001491 train +nadp+ O=P([O-])([O-])[O-] MSQQFNVAIFGATGAVGETMLEVLQEREFPVDELFLLASERSEGKTYRFNGKTVRVQNVEEFDWSQVHIALFSAGGELSAKWAPIAAEAGVVVIDNTSHFRYDYDIPLVVPEVNPEAIAEFRNRNIIANPNCSTIQMLVALKPIYDAVGIERINVTTYQSVSGAGKAGIDELAGQTAKLLNGYPAETNTFSQQIAFNCIPQIDQFMDNGYTKEEMKMVWETQKIFNDPSIMVNPTCVRVPVFYGHAEAVHVETRAPIDAEQVMDMLEQTDGIELFRGADFPTQVRDAGGKDHVLVGRVRNDISHHSGINLWVVADNVRKGAATNAVQIAELLVRDYF train_WT_idx001492 train +nadp+ N[C@@H](CC=O)C(=O)O MKNVGFIGWRGMVGSVLMQRMVEERDFDAIRPVFFSTSQLGQAAPSFGGTTGTLQDAFDLEALKALDIIVTCQGGDYTNEIYPKLRESGWQGYWIDAASSLRMKDDAIIILDPVNQDVITDGLNNGIRTFVGGNCTVSLMLMSLGGLFANDLVDWVSVATYQAASGGGARHMRELLTQMGHLYGHVADELATPSSAILDIERKVTTLTRSGELPVDNFGVPLAGSLIPWIDKQLDNGQSREEWKGQAETNKILNTSSVIPVDGLCVRVGALRCHSQAFTIKLKKDVSIPTVEELLAAHNPWAKVVPNDREITMRELTPAAVTGTLTTPVGRLRKLNMGPEFLSAFTVGDQLLWGAAEPLRRMLRQLA train_WT_idx001494 train +nadp+ N[C@@H](CC=O)C(=O)O MGLSIGIVGATGQVGQVMRTLLDERDFPASAVRFFASARSQGRKLAFRGQEIEVEDAETADPSGLDIALFSAGSAMSKVQAPRFAAAGVTVIDNSSAWRKDPDVPLVVSEVNFERDAHRRPKGIIANPNCTTMAAMPVLKVLHDEARLVRLVVSSYQAVSGSGLAGVAELAEQARAVIGGAEQLVYDGGALEFPPPNTYVAPIAFNVVPLAGSLVDDGSGETDEDQKLRFESRKILGIPDLLVSGTCVRVPVFTGHSLSINAEFAQPLSPERARELLDGATGVQLVDVPTPLAAAGVDESLVGRIRRDPGVPDGRGLALFVSGDNLRKGAALNTIQIAELLTADL train_WT_idx001495 train +2-nitrobenzaldehyde N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MVVKVGINGFGRIGRLALRRIQEVEGVEVAHINDLTDPAMLAHLLKYDTTQGRFKGTVEVKEDGFDVNGKFVKVTAERNPEDIQWADSGVEIVLEATGFFATKEKAEKHLHPGGAKKVLITAPGGNDVKTVVFNTNHTILDGTETVISAGSCTTNSLAPMADALNKNFGVKGGTMTTVHSYTGDQMTLDGPHRGGDFRRARAAAENIVPASSGAAKAIGLVLPELSGLMKGHAQRVSTPTGSITELVTVLEKHVTVDEINEAMKAAADESFGYNVDEIVSSDIIGMAYGSLFDATLTEVTDLKDGGQLVKTAAWYDNEMSFTAQLIRTLEYFAKIAK train_WT_idx001497 train +menadione O=C[C@H](O)COP(=O)(O)O MSIKVGINGFGRIGRLVARVVLERKDFELVAINDPFMDPKYMVYLLKYDTVHRQFEGTVEAGENAIIVNGHKIVVKAERDPAQIGWGALGVDYVVESTGVFTTIPKAEAHIKGGAKKVIISAPSADAPMFVVGVNTEAYKPEMNIISNASCTTNCLAPLAKVINNEFGIVEGLMTTIHATTATQKTVDGPSGKDWRAGRCACANIIPASTGAAKAVGKVIPSLNGKLTGMSFRVGTPDVSCVDLTCRLEKEVTVESIKAAIKKASEGEMKGILGYTEDLVVSSDFVHDNRSSIFDAAATILLNPHFVKLVSWYDNEWGYSNRLVDLIQIISKVH train_WT_idx001498 train +nadph O=C[C@H](O)COP(=O)(O)O MTVRVAINGFGRIGRNVVRALYESGRRAEITVVAINELADAAGMAHLLKYDTSHGRFAWEVRQERDQLFVGDDAIRVLHERSLQSLPWRELGVDVVLDCTGVYGSREHGEAHIAAGAKKVLFSHPGSNDLDATVVYGVNQDQLRAEHRIVSNASCTTNCIIPVIKLLDDAYGIESGTVTTIHSAMHDQQVIDAYHPDLRRTRAASQSIIPVDTKLAAGITRFFPQFNDRFEAIAVRVPTINVTAIDLSVTVKKPVKANEVNLLLQKAAQGAFHGIVDYTELPLVSVDFNHDPHSAIVDGTQTRVSGAHLIKTLVWCDNEWGFANRMLDTTLAMATVAFR train_WT_idx001499 train +nadph N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MTVRVAINGFGRIGRNVVRALYESGRRAEITVVAINELADAAGMAHLLKYDTSHGRFAWEVRQERDQLFVGDDAIRVLHERSLQSLPWRELGVDVVLDCTGVYGSREHGEAHIAAGAKKVLFSHPGSNDLDATVVYGVNQDQLRAEHRIVSNASCTTNCIIPVIKLLDDAYGIESGTVTTIHSAMHDQQVIDAYHPDLRRTRAASQSIIPVDTKLAAGITRFFPQFNDRFEAIAVRVPTINVTAIDLSVTVKKPVKANEVNLLLQKAAQGAFHGIVDYTELPLVSVDFNHDPHSAIVDGTQTRVSGAHLIKTLVWCDNEWGFANRMLDTTLAMATVAFR train_WT_idx001500 train +nadph O=C(OP(=O)(O)O)[C@H](O)COP(=O)(O)O MAVKVGINGFGRIGRNVFRAALKNPDIEVVAVNDLTDANTLAHLLKYDSVHGRLDAEVSVNGNNLVVNGKEIIVKAERDPENLAWGEIGVDIVVESTGRFTKREDAAKHLEAGAKKVIISAPAKNEDITIVMGVNQDKYDPKAHHVISNASCTTNCLAPFAKVLHEQFGIVRGMMTTVHSYTNDQRILDLPHKDLRRARAAAESIIPTTTGAAKAVALVLPELKGKLNGMAMRVPTPNVSVVDLVAELEKEVTVEEVNAALKAAAEGELKGILAYSEEPLVSRDYNGSTVSSTIDALSTMVIDGKMVKVVSWYDNETGYSHRVVDLAAYIASKGL train_WT_idx001501 train +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAVKVGINGFGRIGRNVFRAALKNPDIEVVAVNDLTDANTLAHLLKYDSVHGRLDAEVSVNGNNLVVNGKEIIVKAERDPENLAWGEIGVDIVVESTGRFTKREDAAKHLEAGAKKVIISAPAKNEDITIVMGVNQDKYDPKAHHVISNASCTTNCLAPFAKVLHEQFGIVRGMMTTVHSYTNDQRILDLPHKDLRRARAAAESIIPTTTGAAKAVALVLPELKGKLNGMAMRVPTPNVSVVDLVAELEKEVTVEEVNAALKAAAEGELKGILAYSEEPLVSRDYNGSTVSSTIDALSTMVIDGKMVKVVSWYDNETGYSHRVVDLAAYIASKGL train_WT_idx001502 train +5beta-pregnane-3,20-dione [H+] MVRVAINGFGRIGRLVMRIALSRPNVEVVALNDPFITNDYAAYMFKYDSTHGRYAGEVSHDDKHIIVDGKKIATYQERDPANLPWGSSNVDIAIDSTGVFKELDTAQKHIDAGAKKVVITAPSSTAPMFVMGVNEEKYTSDLKIVSNASCTTNCLAPLAKVINDAFGIEEGLMTTVHSLTATQKTVDGPSHKDWRGGRTASGNIIPSSTGAAKAVGKVLPELQGKLTGMAFRVPTVDVSVVDLTVKLNKETTYDEIKKVVKAAAEGKLKGVLGYTEDAVVSSDFLGDSHSSIFDASAGIQLSPKFVKLVSWYDNEYGYSTRVVDLVEHVAKA train_WT_idx001503 train +nadp+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MIRIAINGFGRIGRLVLRLALQRKDIEVVAVNDPFISNDYAAYMVKYDSTHGRYKGTVSHDDKHIIIDGVKIATYQERDPANLPWGSLKIDVAVDSTGVFKELDTAQKHIDAGAKKVVITAPSSSAPMFVVGVNHTKYTPDKKIVSNASCTTNCLAPLAKVINDAFGIEEGLMTTVHSMTATQKTVDGPSHKDWRGGRTASGNIIPSSTGAAKAVGKVLPELQGKLTGMAFRVPTVDVSVVDLTVKLEKEATYDQIKKAVKAAAEGPMKGVLGYTEDAVVSSDFLGDTHASIFDASAGIQLSPKFVKLISWYDNEYGYSARVVDLIEYVAKA train_WT_idx001504 train +acenaphthen-1-ol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MVRVAINGFGRIGRLVMRIALSRPNVEVVALNDPFITNDYAAYMFKYDSTHGRYAGEVSHDDKHIIVDGKKIATYQERDPANLPWGSSNVDIAIDSTGVFKELDTAQKHIDAGAKKVVITAPSSTAPMFVMGVNEEKYTSDLKIVSNASCTTNCLAPLAKVINDAFGIEEGLMTTVHSLTATQKTVDGPSHKDWRGGRTASGNIIPSSTGAAKAVGKVLPELQGKLTGMAFRVPTVDVSVVDLTVKLNKETTYDEIKKVVKAAAEGKLKGVLGYTEDAVVSSDFLGDSHSSIFDASAGIQLSPKFVKLVSWYDNEYGYSTRVVDLVEHVAKA train_WT_idx001505 train +acenaphthen-1-ol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAPKVGINGFGRIGRIVFRNAIEAGTVDVVAVNDPFIETHYAAYMLKYDSQHGQFKGTIETYDEGLIVNGKKIRFHTERDPANIPWGQDGAEYIVESTGVFTTQEKASAHLKGGAKKVVISAPSADAPMFVMGVNNETYKKDIQVLSNASCTTNCLAPLAKVINDNFGIIEGLMTTVHSYTATQKVVDGPSAKDWRGGRTAATNIIPSSTGAAKAVGKVIPSLNGKLTGMAMRVPTSNVSVVDLTVRTEKAVTYDQIKDAVKKASENELKGILGYTEDDIVSTDLNGDTRSSIFDAKAGIALNSNFIKLVSWYDNEWGYSRRVVDLITYISKVDAQ train_WT_idx001506 train +benzene dihydrodiol O=C(OP(=O)(O)O)[C@H](O)COP(=O)(O)O MIRIAINGFGRIGRLVLRLALQRKDIEVVAVNDPFISNDYAAYMVKYDSTHGRYKGTVSHDDKHIIIDGVKIATYQERDPANLPWGSLKIDVAVDSTGVFKELDTAQKHIDAGAKKVVITAPSSSAPMFVVGVNHTKYTPDKKIVSNASCTTNCLAPLAKVINDAFGIEEGLMTTVHSMTATQKTVDGPSHKDWRGGRTASGNIIPSSTGAAKAVGKVLPELQGKLTGMAFRVPTVDVSVVDLTVKLEKEATYDQIKKAVKAAAEGPMKGVLGYTEDAVVSSDFLGDTHASIFDASAGIQLSPKFVKLISWYDNEYGYSARVVDLIEYVAKA train_WT_idx001509 train +nadh N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MGKIKIGINGFGRIGRLVARVALQSEDVELVAVNDPFITTDYMTYMFKYDTVHGQWKHSDIKIKDSKTLLLGEKPVTVFGIRNPDEIPWAEAGAEYVVESTGVFTDKEKAAAHLKGGAKKVVISAPSKDAPMFVCGVNEDKYTSDIDIVSNASCTTNCLAPLAKVIHDNFGIIEGLMTTVHAITATQKTVDGPSSKDWRGGRAASFNIIPSSTGAAKAVGKVLPDLNGKLTGMSFRVPTVDVSVVDLTVRIEKAASYDAIKSAIKSASEGKLKGIIGYVEEDLVSTDFVGDSRSSIFDAKAGIALNDNFVKLVAWYDNEWGYSNRVIDLIRHMAKTQ train_WT_idx001510 train +nadh O=C[C@H](O)COP(=O)(O)O MGKIKIGINGFGRIGRLVARVALQSEDVELVAVNDPFITTDYMTYMFKYDTVHGQWKHSDIKIKDSKTLLLGEKPVTVFGIRNPDEIPWAEAGAEYVVESTGVFTDKEKAAAHLKGGAKKVVISAPSKDAPMFVCGVNEDKYTSDIDIVSNASCTTNCLAPLAKVIHDNFGIIEGLMTTVHAITATQKTVDGPSSKDWRGGRAASFNIIPSSTGAAKAVGKVLPDLNGKLTGMSFRVPTVDVSVVDLTVRIEKAASYDAIKSAIKSASEGKLKGIIGYVEEDLVSTDFVGDSRSSIFDAKAGIALNDNFVKLVAWYDNEWGYSNRVIDLIRHMAKTQ train_WT_idx001511 train +nadh O=C(OP(=O)(O)O)[C@H](O)COP(=O)(O)O MGKIKIGINGFGRIGRLVARVALQSEDVELVAVNDPFITTDYMTYMFKYDTVHGQWKHSDIKIKDSKTLLLGEKPVTVFGIRNPDEIPWAEAGAEYVVESTGVFTDKEKAAAHLKGGAKKVVISAPSKDAPMFVCGVNEDKYTSDIDIVSNASCTTNCLAPLAKVIHDNFGIIEGLMTTVHAITATQKTVDGPSSKDWRGGRAASFNIIPSSTGAAKAVGKVLPDLNGKLTGMSFRVPTVDVSVVDLTVRIEKAASYDAIKSAIKSASEGKLKGIIGYVEEDLVSTDFVGDSRSSIFDAKAGIALNDNFVKLVAWYDNEWGYSNRVIDLIRHMAKTQ train_WT_idx001512 train +4-nitroacetophenone O=P([O-])([O-])[O-] MTIKVGINGFGRIGRIVFRAAQKRSDIEIVAINDLLDADYMAYMLKYDSTHGRFDGTVEVKDGHLIVNGKKIRVTAERDPANLKWDEVGVDVVAEATGLFLTDETARKHITAGAKKVVMTGPSKDNTPMFVKGANFDKYAGQDIVSNASCTTNCLAPLAKVINDNFGIIEGLMTTVHATTATQKTVDGPSHKDWRGGRGASQNIIPSSTGAAKAVGKVLPELNGKLTGMAFRVPTPNVSVVDLTVRLEKAATYEQIKAAVKAAAEGEMKGVLGYTEDDVVSTDFNGEVCTSVFDAKAGIALNDNFVKLVSWYDNETGYSNKVLDLIAHISK train_WT_idx001513 train +nadp+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MASHAALAPSRIPASTRLASKASQQYSFLTQCSFKRLDVADFSGLRSSNSVTFTREASFHDVIAAQLTTKPTGAAPVRGETVAKLKVAINGFGRIGRNFLRCWHGRKDSPLDVVVVNDSGGVKSATHLLKYDSILGTFKADVKIIDNETFSIDGKPIKVVSNRDPLKLPWAELGIDIVIEGTGVFVDGPGAGKHIQAGAKKVIITAPAKGSDIPTYVVGVNEKDYGHDVANIISNASCTTNCLAPFVKVLDEELGIVKGTMTTTHSYTGDQRLLDASHRDLRRARAAALNIVPTSTGAAKAVSLVLPQLKGKLNGIALRVPTPNVSVVDLVVNIEKVGVTAEDVNNAFRKAAAGPLKGVLDVCDIPLVSVDFRCSDFSSTIDSSLTMVMGGDMVKVVAWYDNEWGYSQRVVDLADLVANKWPGLEGSVASGDPLEDFCKDNPADEECKLYE train_WT_idx001515 train +nadp+ NCCCC=O MQHKLLINGELVSGEGEKQPVYNPATGDVLLEIAEASAEQVDAAVRAADAAFAEWGQTTPKVRAECLLKLADVIEENGQVFAELESRNCGKPLHSAFNDEIPAIVDVFRFFAGAARCLNGLAAGEYLEGHTSMIRRDPLGVVASIAPWNYPLMMAAWKLAPALAAGNCVVLKPSEITPLTALKLAELAKDIFPAGVINILFGRGKTVGDPLTGHPKVRMVSLTGSIATGEHIISHTASSIKRTHMELGGKAPVIVFDDADIEAVVEGVRTFGYYNAGQDCTAACRIYAQKGIYDTLVEKLGAAVATLKSGAPDDESTELGPLSSLAHLERVGKAVEEAKATGHIKVITGGEKRKGNGYYYAPTLLAGALQDDAIVQKEVFGPVVSVTPFDNEEQVVNWANDSQYGLASSVWTKDVGRAHRVSARLQYGCTWVNTHFMLVSEMPHGGQKLSGYGKDMSLYGLEDYTVVRHVMVKH train_WT_idx001516 train +androst-4-ene-3,17-dione N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MFIDGKWINREDMDVINPYSLEVIKKIPALSREEAKEAIDTAEKYKEVMKNLPITKRYNILMNIAKQIKEKKEELAKILAIDAGKPIKQARVEVERSIGTFKLAAFYVKEHRDEVIPSDDRLIFTRREPVGIVGAITPFNFPLNLSAHKIAPAIATGNVIVHHPSSKAPLVCIELAKIIENALKKYNVPLGVYNLLTGAGEVVGDEIVVNEKVNMISFTGSSKVGELITKKAGFKKIALELGGVNPNIVLKDADLNKAVNALIKGSFIYAGQVCISVGMILVDESIADKFIEMFVNKAKVLNVGNPLDEKTDVGPLISVEHAEWVEKVVEKAIDEGGKLLLGGKRDKALFYPTILEVDRDNILCKTETFAPVIPIIRTNEEEMIDIANSTEYGLHSAIFTNDINKSLKFAENLEFGGVVINDSSLFRQDNMPFGGVKKSGLGREGVKYAMEEMSNIKTIIISK train_WT_idx001518 train +nadph CCC=O MFIDGKWINREDMDVINPYSLEVIKKIPALSREEAKEAIDTAEKYKEVMKNLPITKRYNILMNIAKQIKEKKEELAKILAIDAGKPIKQARVEVERSIGTFKLAAFYVKEHRDEVIPSDDRLIFTRREPVGIVGAITPFNFPLNLSAHKIAPAIATGNVIVHHPSSKAPLVCIELAKIIENALKKYNVPLGVYNLLTGAGEVVGDEIVVNEKVNMISFTGSSKVGELITKKAGFKKIALELGGVNPNIVLKDADLNKAVNALIKGSFIYAGQVCISVGMILVDESIADKFIEMFVNKAKVLNVGNPLDEKTDVGPLISVEHAEWVEKVVEKAIDEGGKLLLGGKRDKALFYPTILEVDRDNILCKTETFAPVIPIIRTNEEEMIDIANSTEYGLHSAIFTNDINKSLKFAENLEFGGVVINDSSLFRQDNMPFGGVKKSGLGREGVKYAMEEMSNIKTIIISK train_WT_idx001519 train +2-dehydro-d-gluconate CC(C)C(=O)C(=O)O MAVVAAAAGWLLRLRAAGAEGHWRRLPGAGLARGFLHPAATVEDAAQRRQVAHFTFQPDPEPREYGQTQKMNLFQSVTSALDNSLAKDPTAVIFGEDVAFGGVFRCTVGLRDKYGKDRVFNTPLCEQGIVGFGIGIAVTGATAIAEIQFADYIFPAFDQIVNEAAKYRYRSGDLFNCGSLTIRSPWGCVGHGALYHSQSPEAFFAHCPGIKVVIPRSPFQAKGLLLSCIEDKNPCIFFEPKILYRAAAEEVPIEPYNIPLSQAEVIQEGSDVTLVAWGTQVHVIREVASMAKEKLGVSCEVIDLRTIIPWDVDTICKSVIKTGRLLISHEAPLTGGFASEISSTVQEECFLNLEAPISRVCGYDTPFPHIFEPFYIPDKWKCYDALRKMINY train_WT_idx001520 train +udpglucose CC(C)C(=O)C(=O)O MAVAIAAARVWRLNRGLSQAALLLLRQPGARGLARSHPPRQQQQFSSLDDKPQFPGASAEFIDKLEFIQPNVISGIPIYRVMDRQGQIINPSEDPHLPKEKVLKLYKSMTLLNTMDRILYESQRQGRISFYMTNYGEEGTHVGSAAALDNTDLVFGQYREAGVLMYRDYPLELFMAQCYGNISDLGKGRQMPVHYGCKERHFVTISSPLATQIPQAVGAAYAAKRANANRVVICYFGEGAASEGDAHAGFNFAATLECPIIFFCRNNGYAISTPTSEQYRGDGIAARGPGYGIMSIRVDGNDVFAVYNATKEARRRAVAENQPFLIEAMTYRIGHHSTSDDSSAYRSVDEVNYWDKQDHPISRLRHYLLSQGWWDEEQEKAWRKQSRRKVMEAFEQAERKPKPNPNLLFSDVYQEMPAQLRKQQESLARHLQTYGEHYPLDHFDK train_WT_idx001521 train +udpglucose O=CCCC(=O)O MSENNGKQFINGQRVAANAPTIESINATDYQPTGYLFSQATLDEVDQAAQAAYQAFLKYQHTTQQQRADFLDEIAIQIENLGSKLQEVAAQETGLPLVRLQGETGRVTGQLRLFAELLRRGDFYGARIDTALPERKPLPRVDLRQYKIGVGPVAVFGASNFPLAFSTAGGDTVAALAAGCSVVFKAHSGHMATAELVAQAIEKAILNSGIPSGTFNMIFGSRVGANLVEHPLIQAAGFTGSLEGGMALFNLAQNRPQPIPFFAEMSSVNPVIVMPEALNARGEKVAQDTVASFNMGCGQFCTKPGLIIGIKSPAFDQFVTALIDTTRTAVPQIMLNQGTLKSYQQGIDALLNEQGFKCIASGQAPELISQAQPHLFQADQSVLLSGNPKLQHEVFGPMSIVIAVDDEATLLNGLEKLAGQLTATIIADESDLPQAKELLNLLTRKAGRVLFNGFPTGVEVSDAMVHGGPFPATSDSRGTSVGTGAIERFLRPVCYQNTSQVLLPDVLKDGNPLHITRLVNGVLTQN train_WT_idx001522 train +nad+ CCC=O MSENNGKQFINGQRVAANAPTIESINATDYQPTGYLFSQATLDEVDQAAQAAYQAFLKYQHTTQQQRADFLDEIAIQIENLGSKLQEVAAQETGLPLVRLQGETGRVTGQLRLFAELLRRGDFYGARIDTALPERKPLPRVDLRQYKIGVGPVAVFGASNFPLAFSTAGGDTVAALAAGCSVVFKAHSGHMATAELVAQAIEKAILNSGIPSGTFNMIFGSRVGANLVEHPLIQAAGFTGSLEGGMALFNLAQNRPQPIPFFAEMSSVNPVIVMPEALNARGEKVAQDTVASFNMGCGQFCTKPGLIIGIKSPAFDQFVTALIDTTRTAVPQIMLNQGTLKSYQQGIDALLNEQGFKCIASGQAPELISQAQPHLFQADQSVLLSGNPKLQHEVFGPMSIVIAVDDEATLLNGLEKLAGQLTATIIADESDLPQAKELLNLLTRKAGRVLFNGFPTGVEVSDAMVHGGPFPATSDSRGTSVGTGAIERFLRPVCYQNTSQVLLPDVLKDGNPLHITRLVNGVLTQN train_WT_idx001523 train +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSENNGKQFINGQRVAANAPTIESINATDYQPTGYLFSQATLDEVDQAAQAAYQAFLKYQHTTQQQRADFLDEIAIQIENLGSKLQEVAAQETGLPLVRLQGETGRVTGQLRLFAELLRRGDFYGARIDTALPERKPLPRVDLRQYKIGVGPVAVFGASNFPLAFSTAGGDTVAALAAGCSVVFKAHSGHMATAELVAQAIEKAILNSGIPSGTFNMIFGSRVGANLVEHPLIQAAGFTGSLEGGMALFNLAQNRPQPIPFFAEMSSVNPVIVMPEALNARGEKVAQDTVASFNMGCGQFCTKPGLIIGIKSPAFDQFVTALIDTTRTAVPQIMLNQGTLKSYQQGIDALLNEQGFKCIASGQAPELISQAQPHLFQADQSVLLSGNPKLQHEVFGPMSIVIAVDDEATLLNGLEKLAGQLTATIIADESDLPQAKELLNLLTRKAGRVLFNGFPTGVEVSDAMVHGGPFPATSDSRGTSVGTGAIERFLRPVCYQNTSQVLLPDVLKDGNPLHITRLVNGVLTQN train_WT_idx001524 train +nad+ O=CCCCC=O MSENNGKQFINGQRVAANAPTIESINATDYQPTGYLFSQATLDEVDQAAQAAYQAFLKYQHTTQQQRADFLDEIAIQIENLGSKLQEVAAQETGLPLVRLQGETGRVTGQLRLFAELLRRGDFYGARIDTALPERKPLPRVDLRQYKIGVGPVAVFGASNFPLAFSTAGGDTVAALAAGCSVVFKAHSGHMATAELVAQAIEKAILNSGIPSGTFNMIFGSRVGANLVEHPLIQAAGFTGSLEGGMALFNLAQNRPQPIPFFAEMSSVNPVIVMPEALNARGEKVAQDTVASFNMGCGQFCTKPGLIIGIKSPAFDQFVTALIDTTRTAVPQIMLNQGTLKSYQQGIDALLNEQGFKCIASGQAPELISQAQPHLFQADQSVLLSGNPKLQHEVFGPMSIVIAVDDEATLLNGLEKLAGQLTATIIADESDLPQAKELLNLLTRKAGRVLFNGFPTGVEVSDAMVHGGPFPATSDSRGTSVGTGAIERFLRPVCYQNTSQVLLPDVLKDGNPLHITRLVNGVLTQN train_WT_idx001525 train +nad+ O=CCCC(=O)C(=O)[O-] MSENNGKQFINGQRVAANAPTIESINATDYQPTGYLFSQATLDEVDQAAQAAYQAFLKYQHTTQQQRADFLDEIAIQIENLGSKLQEVAAQETGLPLVRLQGETGRVTGQLRLFAELLRRGDFYGARIDTALPERKPLPRVDLRQYKIGVGPVAVFGASNFPLAFSTAGGDTVAALAAGCSVVFKAHSGHMATAELVAQAIEKAILNSGIPSGTFNMIFGSRVGANLVEHPLIQAAGFTGSLEGGMALFNLAQNRPQPIPFFAEMSSVNPVIVMPEALNARGEKVAQDTVASFNMGCGQFCTKPGLIIGIKSPAFDQFVTALIDTTRTAVPQIMLNQGTLKSYQQGIDALLNEQGFKCIASGQAPELISQAQPHLFQADQSVLLSGNPKLQHEVFGPMSIVIAVDDEATLLNGLEKLAGQLTATIIADESDLPQAKELLNLLTRKAGRVLFNGFPTGVEVSDAMVHGGPFPATSDSRGTSVGTGAIERFLRPVCYQNTSQVLLPDVLKDGNPLHITRLVNGVLTQN train_WT_idx001526 train +nad+ O=CCCC(=O)C(=O)[O-] MQLTGEMLIGAEAVAGSAGTLRAFDPSKGEPIDAPVFGVAAQADVERACELARDAFDAYRAQPLAARAAFLEAIADEIVALGDALIERAHAETGLPVARLQGERGRTVGQLRLFARVVRDGRFLAASIDPAQPARTPLPRSDLRLQKVGLGPVVVFGASNFPLAFSVAGGDTASALAAGCPVIVKAHEAHLGTSELVGRAIRAAVAKTGMPAGVFSLLVGPGRVIGGALVSHPAVQAVGFTGSRQGGMALVQIANARPQPIPVYAEMSSINPVVLFPAALAARGDAIATGFVDSLTLGVGQFCTNPGLVLAIDGPDLDRFETVAAQALAKKPAGVMLTQGIADAYRNGRGKLAELPGVREIGAGEAAQTDCQAGGALYEVGAQAFLAEPAFSHEVFGPASLIVRCRDLDEVARVLEALEGQLTATLQMDADDKPLARRLLPVLERKAGRLLVNGYPTGVEVCDAMVHGGPFPATSNPAVTSVGATAIERFLRPVCYQDFPDDLLPEGLQESNPLAIPRLRDGKAE train_WT_idx001527 train +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MQLTGEMLIGAEAVAGSAGTLRAFDPSKGEPIDAPVFGVAAQADVERACELARDAFDAYRAQPLAARAAFLEAIADEIVALGDALIERAHAETGLPVARLQGERGRTVGQLRLFARVVRDGRFLAASIDPAQPARTPLPRSDLRLQKVGLGPVVVFGASNFPLAFSVAGGDTASALAAGCPVIVKAHEAHLGTSELVGRAIRAAVAKTGMPAGVFSLLVGPGRVIGGALVSHPAVQAVGFTGSRQGGMALVQIANARPQPIPVYAEMSSINPVVLFPAALAARGDAIATGFVDSLTLGVGQFCTNPGLVLAIDGPDLDRFETVAAQALAKKPAGVMLTQGIADAYRNGRGKLAELPGVREIGAGEAAQTDCQAGGALYEVGAQAFLAEPAFSHEVFGPASLIVRCRDLDEVARVLEALEGQLTATLQMDADDKPLARRLLPVLERKAGRLLVNGYPTGVEVCDAMVHGGPFPATSNPAVTSVGATAIERFLRPVCYQDFPDDLLPEGLQESNPLAIPRLRDGKAE train_WT_idx001528 train +udpglucose N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MANVTYTDTQLLIDGEWVDAASGKTIDVVNPATGKPIGRVAHAGIADLDRALAAAQSGFEAWRKVPAHERAATMRKAAALVRERADAIAQLMTQEQGKPLTEARVEVLSAADIIEWFADEGRRVYGRIVPPRNLGAQQTVVKEPVGPVAAFTPWNFPVNQVVRKLSAALATGCSFLVKAPEETPASPAALLRAFVDAGVPAGVIGLVYGDPAEISSYLIPHPVIRKVTFTGSTPVGKQLASLAGLHMKRATMELGGHAPVIVAEDADVALAVKAAGGAKFRNAGQVCISPTRFLVHNSIRDEFTRALVKHAEGLKVGNGLEEGTTLGALANPRRLTAMASVIDNARKVGASIETGGERIGSEGNFFAPTVIANVPLDADVFNNEPFGPVAAIRGFDKLEEAIAEANRLPFGLAGYAFTRSFANVHLLTQRLEVGMLWINQPATPWPEMPFGGVKDSGYGSEGGPEALEPYLVTKSVTVMAV train_WT_idx001529 train +udpglucose N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MANVTYTDTQLLIDGEWVDAASGKTIDVVNPATGKPIGRVAHAGIADLDRALAAAQSGFEAWRKVPAHERAATMRKAAALVRERADAIAQLMTQEQGKPLTEARVEVLSAADIIEWFADEGRRVYGRIVPPRNLGAQQTVVKEPVGPVAAFTPWNFPVNQVVRKLSAALATGCSFLVKAPEETPASPAALLRAFVDAGVPAGVIGLVYGDPAEISSYLIPHPVIRKVTFTGSTPVGKQLASLAGLHMKRATMELGGHAPVIVAEDADVALAVKAAGGAKFRNAGQVCISPTRFLVHNSIRDEFTRALVKHAEGLKVGNGLEEGTTLGALANPRRLTAMASVIDNARKVGASIETGGERIGSEGNFFAPTVIANVPLDADVFNNEPFGPVAAIRGFDKLEEAIAEANRLPFGLAGYAFTRSFANVHLLTQRLEVGMLWINQPATPWPEMPFGGVKDSGYGSEGGPEALEPYLVTKSVTVMAV train_WT_idx001530 train +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MQLTGHLLIGQSAIAGQNGTLHAIAAATGEPLDPAFGGASLHDLDTACALADDAFDTYRDTSLEARAAFLDAIGRHIMALGDELIERCVIETGLPRARIEGERGRTVGQLALFASLVRDGGFLDARIDPARPERKPLPRVDLRLRNIAVGPVAVFGASNFPLAFSVAGGDTASALAAGCPVIVKAHSAHPGTSALVGRAIQQAARECGMPAGVFSLLFDASREIGQALVADPRIKAVGFTGSRRGGVALMHIAAARPEPIPVYAEMSSINPVLLLPAALDARHDAIAPQFVASLTLGAGQFCTNPGLVLAVDGPALRAFEEAAAAAVRAAPAQTMLTPHIHASYEQGVAALRDHAAVELLAQGAEGNRLQARAALLATSAEAFITHPELRDEVFGPASLIVRCPDADTLHRVLKSLEGQLTIAAHLADGDAPLFAALRPLLERKAGRILVNGFGTGVEVGHAMVHGGPFPATSDTRTTSVGARAIERFLRPVSYQDLPDALLPEAIRSGNPLNVPQRIDGVPAPREANHV train_WT_idx001531 train +udpglucose N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAEIRKLKNYINGEWVESKTDQYEDVVNPATKEVLCQVPISTKEDIDYAAQTAAEAFKTWSKVAVPRRARILFNFQQLLSQHKEELAHLITIENGKNTKEALGEVGRGIENVEFAAGAPSLMMGDSLASIATDVEAANYRYPIGVVGGIAPFNFPMMVPCWMFPMAIALGNTFILKPSERTPLLTEKLVELFEKAGLPKGVFNVVYGAHDVVNGILEHPEIKAISFVGSKPVGEYVYKKGSENLKRVQSLTGAKNHTIVLNDANLEDTVTNIVGAAFGSAGERCMACAVVTVEEGIADEFMAKLQEKVADIKIGNGLDDGVFLGPVIREDNKKRTLSYIEKGLEEGARLVCDGRENVSDDGYFVGPTIFDNVTTEMTIWKDEIFAPVLSVIRVKNLKEAIEIANKSEFANGACLFTSNSNAIRYFRENIDAGMLGINLGVPAPMAFFPFSGWKSSFFGTLHANGKDSVDFYTRKKVVTARYPAPDFN train_WT_idx001533 train +nad+ C=O MLRAAARFGPRLGRRLLSAAATQAVPAPNQQPEVFCNQIFINNEWHDAVSRKTFPTVNPSTGEVICQVAEGDKEDVDKAVKAARAAFQLGSPWRRMDASHRGRLLNRLADLIERDRTYLAALETLDNGKPYVISYLVDLDMVLKCLRYYAGWADKYHGKTIPIDGDFFSYTRHEPVGVCGQIIPWNFPLLMQAWKLGPALATGNVVVMKVAEQTPLTALYVANLIKEAGFPPGVVNIVPGFGPTAGAAIASHEDVDKVAFTGSTEIGRVIQVAAGSSNLKRVTLELGGKSPNIIMSDADMDWAVEQAHFALFFNQGQCCCAGSRTFVQEDIYDEFVERSVARAKSRVVGNPFDSKTEQGPQVDETQFKKILGYINTGKQEGAKLLCGGGIAADRGYFIQPTVFGDVQDGMTIAKEEIFGPVMQILKFKTIEEVVGRANNSTYGLAAAVFTKDLDKANYLSQALQAGTVWVNCYDVFGAQSPFGGYKMSGSGRELGEYGLQAYTEVKTVTVKVPQKNS train_WT_idx001534 train +udpglucose CC=O MLRAAARFGPRLGRRLLSAAATQAVPAPNQQPEVFCNQIFINNEWHDAVSRKTFPTVNPSTGEVICQVAEGDKEDVDKAVKAARAAFQLGSPWRRMDASHRGRLLNRLADLIERDRTYLAALETLDNGKPYVISYLVDLDMVLKCLRYYAGWADKYHGKTIPIDGDFFSYTRHEPVGVCGQIIPWNFPLLMQAWKLGPALATGNVVVMKVAEQTPLTALYVANLIKEAGFPPGVVNIVPGFGPTAGAAIASHEDVDKVAFTGSTEIGRVIQVAAGSSNLKRVTLELGGKSPNIIMSDADMDWAVEQAHFALFFNQGQCCCAGSRTFVQEDIYDEFVERSVARAKSRVVGNPFDSKTEQGPQVDETQFKKILGYINTGKQEGAKLLCGGGIAADRGYFIQPTVFGDVQDGMTIAKEEIFGPVMQILKFKTIEEVVGRANNSTYGLAAAVFTKDLDKANYLSQALQAGTVWVNCYDVFGAQSPFGGYKMSGSGRELGEYGLQAYTEVKTVTVKVPQKNS train_WT_idx001535 train +nad+ CCC=O MLRAAARFGPRLGRRLLSAAATQAVPAPNQQPEVFCNQIFINNEWHDAVSRKTFPTVNPSTGEVICQVAEGDKEDVDKAVKAARAAFQLGSPWRRMDASHRGRLLNRLADLIERDRTYLAALETLDNGKPYVISYLVDLDMVLKCLRYYAGWADKYHGKTIPIDGDFFSYTRHEPVGVCGQIIPWNFPLLMQAWKLGPALATGNVVVMKVAEQTPLTALYVANLIKEAGFPPGVVNIVPGFGPTAGAAIASHEDVDKVAFTGSTEIGRVIQVAAGSSNLKRVTLELGGKSPNIIMSDADMDWAVEQAHFALFFNQGQCCCAGSRTFVQEDIYDEFVERSVARAKSRVVGNPFDSKTEQGPQVDETQFKKILGYINTGKQEGAKLLCGGGIAADRGYFIQPTVFGDVQDGMTIAKEEIFGPVMQILKFKTIEEVVGRANNSTYGLAAAVFTKDLDKANYLSQALQAGTVWVNCYDVFGAQSPFGGYKMSGSGRELGEYGLQAYTEVKTVTVKVPQKNS train_WT_idx001536 train +nad+ CN(C)c1ccc(/C=C/C=O)cc1 MLRAAARFGPRLGRRLLSAAATQAVPAPNQQPEVFCNQIFINNEWHDAVSRKTFPTVNPSTGEVICQVAEGDKEDVDKAVKAARAAFQLGSPWRRMDASHRGRLLNRLADLIERDRTYLAALETLDNGKPYVISYLVDLDMVLKCLRYYAGWADKYHGKTIPIDGDFFSYTRHEPVGVCGQIIPWNFPLLMQAWKLGPALATGNVVVMKVAEQTPLTALYVANLIKEAGFPPGVVNIVPGFGPTAGAAIASHEDVDKVAFTGSTEIGRVIQVAAGSSNLKRVTLELGGKSPNIIMSDADMDWAVEQAHFALFFNQGQCCCAGSRTFVQEDIYDEFVERSVARAKSRVVGNPFDSKTEQGPQVDETQFKKILGYINTGKQEGAKLLCGGGIAADRGYFIQPTVFGDVQDGMTIAKEEIFGPVMQILKFKTIEEVVGRANNSTYGLAAAVFTKDLDKANYLSQALQAGTVWVNCYDVFGAQSPFGGYKMSGSGRELGEYGLQAYTEVKTVTVKVPQKNS train_WT_idx001537 train +tropinone O=CCc1ccccc1 MLRAAARFGPRLGRRLLSAAATQAVPAPNQQPEVFCNQIFINNEWHDAVSRKTFPTVNPSTGEVICQVAEGDKEDVDKAVKAARAAFQLGSPWRRMDASHRGRLLNRLADLIERDRTYLAALETLDNGKPYVISYLVDLDMVLKCLRYYAGWADKYHGKTIPIDGDFFSYTRHEPVGVCGQIIPWNFPLLMQAWKLGPALATGNVVVMKVAEQTPLTALYVANLIKEAGFPPGVVNIVPGFGPTAGAAIASHEDVDKVAFTGSTEIGRVIQVAAGSSNLKRVTLELGGKSPNIIMSDADMDWAVEQAHFALFFNQGQCCCAGSRTFVQEDIYDEFVERSVARAKSRVVGNPFDSKTEQGPQVDETQFKKILGYINTGKQEGAKLLCGGGIAADRGYFIQPTVFGDVQDGMTIAKEEIFGPVMQILKFKTIEEVVGRANNSTYGLAAAVFTKDLDKANYLSQALQAGTVWVNCYDVFGAQSPFGGYKMSGSGRELGEYGLQAYTEVKTVTVKVPQKNS train_WT_idx001538 train +tropinone CCC=O MLRAALSTARRGPRLSRLLSAAATSAVPAPNQQPEVFCNQIFINNEWHDAVSKKTFPTVNPSTGEVICQVAEGNKEDVDKAVKAAQAAFQLGSPWRRMDASDRGRLLYRLADLIERDRTYLAALETLDNGKPYVISYLVDLDMVLKCLRYYAGWADKYHGKTIPIDGDFFSYTRHEPVGVCGQIIPWNFPLLMQAWKLGPALATGNVVVMKVAEQTPLTALYVANLIKEAGFPPGVVNIVPGFGPTAGAAIASHEDVDKVAFTGSTEVGHLIQVAAGSSNLKRVTLELGGKSPNIIMSDADMDWAVEQAHFALFFNQGQCCCAGSRTFVQEDVYDEFVERSVARAKSRVVGNPFDSRTEQGPQVDETQFKKILGYIKSGQQEGAKLLCGGGAAADRGYFIQPTVFGDVKDGMTIAKEEIFGPVMQILKFKTIEEVVGRANNSKYGLAAAVFTKDLDKANYLSQALQAGTVWINCYDVFGAQSPFGGYKMSGSGRELGEYGLQAYTEVKTVTVKVPQKNS train_WT_idx001539 train +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MLRAAARFGPRLGRRLLSAAATQAVPAPNQQPEVFCNQIFINNEWHDAVSRKTFPTVNPSTGEVICQVAEGDKEDVDKAVKAARAAFQLGSPWRRMDASHRGRLLNRLADLIERDRTYLAALETLDNGKPYVISYLVDLDMVLKCLRYYAGWADKYHGKTIPIDGDFFSYTRHEPVGVCGQIIPWNFPLLMQAWKLGPALATGNVVVMKVAEQTPLTALYVANLIKEAGFPPGVVNIVPGFGPTAGAAIASHEDVDKVAFTGSTEIGRVIQVAAGSSNLKRVTLELGGKSPNIIMSDADMDWAVEQAHFALFFNQGQCCCAGSRTFVQEDIYDEFVERSVARAKSRVVGNPFDSKTEQGPQVDETQFKKILGYINTGKQEGAKLLCGGGIAADRGYFIQPTVFGDVQDGMTIAKEEIFGPVMQILKFKTIEEVVGRANNSTYGLAAAVFTKDLDKANYLSQALQAGTVWVNCYDVFGAQSPFGGYKMSGSGRELGEYGLQAYTEVKTVTVKVPQKNS train_WT_idx001540 train +nad+ CC(C)=CCC/C(C)=C/C=O MLRAAARFGPRLGRRLLSAAATQAVPAPNQQPEVFCNQIFINNEWHDAVSRKTFPTVNPSTGEVICQVAEGDKEDVDKAVKAARAAFQLGSPWRRMDASHRGRLLNRLADLIERDRTYLAALETLDNGKPYVISYLVDLDMVLKCLRYYAGWADKYHGKTIPIDGDFFSYTRHEPVGVCGQIIPWNFPLLMQAWKLGPALATGNVVVMKVAEQTPLTALYVANLIKEAGFPPGVVNIVPGFGPTAGAAIASHEDVDKVAFTGSTEIGRVIQVAAGSSNLKRVTLELGGKSPNIIMSDADMDWAVEQAHFALFFNQGQCCCAGSRTFVQEDIYDEFVERSVARAKSRVVGNPFDSKTEQGPQVDETQFKKILGYINTGKQEGAKLLCGGGIAADRGYFIQPTVFGDVQDGMTIAKEEIFGPVMQILKFKTIEEVVGRANNSTYGLAAAVFTKDLDKANYLSQALQAGTVWVNCYDVFGAQSPFGGYKMSGSGRELGEYGLQAYTEVKTVTVKVPQKNS train_WT_idx001542 train +nadh N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSSSGTPDLPVLLTDLKIQYTKIFINNEWHDSVSGKKFPVFNPATEEELCQVEEGDKEDVDKAVKAARQAFQIGSPWRTMDASERGRLLYKLADLIERDRLLLATMESMNGGKLYSNAYLNDLAGCIKTLRYCAGWADKIQGRTIPIDGNFFTYTRHEPIGVCGQIIPWNFPLVMLIWKIGPALSCGNTVVVKPAEQTPLTALHVASLIKEAGFPPGVVNIVPGYGPTAGAAISSHMDIDKVAFTGSTEVGKLIKEAAGKSNLKRVTLELGGKSPCIVLADADLDNAVEFAHHGVFYHQGQCCIAASRIFVEESIYDEFVRRSVERAKKYILGNPLTPGVTQGPQIDKEQYDKILDLIESGKKEGAKLECGGGPWGNKGYFVQPTVFSNVTDEMRIAKEEIFGPVQQIMKFKSLDDVIKRANNTFYGLSAGVFTKDIDKAITISSALQAGTVWVNCYGVVSAQCPFGGFKMSGNGRELGEYGFHEYTEVKTVTVKISQKNS train_WT_idx001545 train +nadh CC=O MSSSGTPDLPVLLTDLKIQYTKIFINNEWHDSVSGKKFPVFNPATEEELCQVEEGDKEDVDKAVKAARQAFQIGSPWRTMDASERGRLLYKLADLIERDRLLLATMESMNGGKLYSNAYLNDLAGCIKTLRYCAGWADKIQGRTIPIDGNFFTYTRHEPIGVCGQIIPWNFPLVMLIWKIGPALSCGNTVVVKPAEQTPLTALHVASLIKEAGFPPGVVNIVPGYGPTAGAAISSHMDIDKVAFTGSTEVGKLIKEAAGKSNLKRVTLELGGKSPCIVLADADLDNAVEFAHHGVFYHQGQCCIAASRIFVEESIYDEFVRRSVERAKKYILGNPLTPGVTQGPQIDKEQYDKILDLIESGKKEGAKLECGGGPWGNKGYFVQPTVFSNVTDEMRIAKEEIFGPVQQIMKFKSLDDVIKRANNTFYGLSAGVFTKDIDKAITISSALQAGTVWVNCYGVVSAQCPFGGFKMSGNGRELGEYGFHEYTEVKTVTVKISQKNS train_WT_idx001546 train +5alpha-androstane-3alpha,17beta-diol CC=O MSSPAQPAVPAPLANLKIQHTKIFINNEWHDSVSGKKFPVLNPATEEVICHVEEGDKADVDKAVKAARQAFQIGSPWRTMDASERGRLLNKLADLMERDRLLLATIEAINGGKVFANAYLSDLGGSIKALKYCAGWADKIHGQTIPSDGDIFTFTRREPIGVCGQIIPWNFPLLMFIWKIGPALSCGNTVVVKPAEQTPLTALHMASLIKEAGFPPGVVNIVPGYGPTAGAAISSHMDVDKVAFTGSTQVGKLIKEAAGKSNLKRVTLELGGKSPCIVFADADLDIAVEFAHHGVFYHQGQCCVAASRIFVEESVYDEFVRKSVERAKKYVLGNPLTQGINQGPQIDKEQHDKILDLIESGKKEGAKLECGGGRWGNKGFFVQPTVFSNVTDEMRIAKEEIFGPVQQIMKFKSIDDVIKRANNTTYGLAAGVFTKDLDRAITVSSALQAGVVWVNCYMILSAQCPFGGFKMSGNGRELGEHGLYEYTELKTVAMKISQKNS train_WT_idx001548 train +5alpha-androstane-3alpha,17beta-diol CCC=O MSSPAQPAVPAPLANLKIQHTKIFINNEWHDSVSGKKFPVLNPATEEVICHVEEGDKADVDKAVKAARQAFQIGSPWRTMDASERGRLLNKLADLMERDRLLLATIEAINGGKVFANAYLSDLGGSIKALKYCAGWADKIHGQTIPSDGDIFTFTRREPIGVCGQIIPWNFPLLMFIWKIGPALSCGNTVVVKPAEQTPLTALHMASLIKEAGFPPGVVNIVPGYGPTAGAAISSHMDVDKVAFTGSTQVGKLIKEAAGKSNLKRVTLELGGKSPCIVFADADLDIAVEFAHHGVFYHQGQCCVAASRIFVEESVYDEFVRKSVERAKKYVLGNPLTQGINQGPQIDKEQHDKILDLIESGKKEGAKLECGGGRWGNKGFFVQPTVFSNVTDEMRIAKEEIFGPVQQIMKFKSIDDVIKRANNTTYGLAAGVFTKDLDRAITVSSALQAGVVWVNCYMILSAQCPFGGFKMSGNGRELGEHGLYEYTELKTVAMKISQKNS train_WT_idx001549 train +5alpha-androstane-3alpha,17beta-diol O=Cc1ccccc1 MSSPAQPAVPAPLANLKIQHTKIFINNEWHDSVSGKKFPVLNPATEEVICHVEEGDKADVDKAVKAARQAFQIGSPWRTMDASERGRLLNKLADLMERDRLLLATIEAINGGKVFANAYLSDLGGSIKALKYCAGWADKIHGQTIPSDGDIFTFTRREPIGVCGQIIPWNFPLLMFIWKIGPALSCGNTVVVKPAEQTPLTALHMASLIKEAGFPPGVVNIVPGYGPTAGAAISSHMDVDKVAFTGSTQVGKLIKEAAGKSNLKRVTLELGGKSPCIVFADADLDIAVEFAHHGVFYHQGQCCVAASRIFVEESVYDEFVRKSVERAKKYVLGNPLTQGINQGPQIDKEQHDKILDLIESGKKEGAKLECGGGRWGNKGFFVQPTVFSNVTDEMRIAKEEIFGPVQQIMKFKSIDDVIKRANNTTYGLAAGVFTKDLDRAITVSSALQAGVVWVNCYMILSAQCPFGGFKMSGNGRELGEHGLYEYTELKTVAMKISQKNS train_WT_idx001550 train +5alpha-androstane-3alpha-ol-17-one CCC=O MSSPAQPAVPAPLANLKIQHTKIFINNEWHNSLNGKKFPVINPATEEVICHVEEGDKADVDKAVKAARQAFQIGSPWRTMDASERGCLLNKLADLMERDRVLLATMESMNAGKIFTHAYLLDTEVSIKALKYFAGWADKIHGQTIPSDGDVFTYTRREPIGVCGQIIPWNGPLILFIWKIGAALSCGNTVIVKPAEQTPLTALYMASLIKEAGFPPGVVNVVPGYGSTAGAAISSHMDIDKVSFTGSTEVGKLIKEAAGKSNLKRVTLELGGKSPCIVFADADLDSAVEFAHQGVFFHQGQICVAASRLFVEESIYDEFVRRSVERAKKYVLGNPLDSGISQGPQIDKEQHAKILDLIESGKKEGAKLECGGGRWGNKGFFVQPTVFSNVTDEMRIAKEEIFGPVQQIMKFKSIDEVIKRANNTPYGLAAGVFTKDLDRAITVSSALQAGTVWVNCYLTLSVQCPFGGFKMSGNGREMGEQGVYEYTELKTVAMKISQKNS train_WT_idx001552 train +nadp+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSVITEQNTYLNFINGEWVKSQSGDMVKVENPADVNDIVGYVQNSTAEDVERAVTAANEAKTAWRKLTGAERGQYLYKTADIMEQRLEEIAACATREMGKTLPEAKGETARGIAILRYYAGEGMRKTGDVIPSTDKDALMFTTRVPLGVVGVISPWNFPVAIPIWKMAPALVYGNTVVIKPATETAVTCAKIIACFEEAGLPAGVINLVTGPGSVVGQGLAEHDGVNAVTFTGSNQVGKIIGQAALARGAKYQLEMGGKNPVIVADDADLEAAAEAVITGAFRSTGQKCTATSRVIVQSGIYERFKEKLLQRTKDITIGDSLKEDVWMGPIASKNQLDNCLSYIEKGKQEGASLLIGGEKLENGKYQNGYYVQPAIFDNVTSEMTIAQEEIFGPVIALIKVDSIEEALNIANDVKFGLSASIFTENIGRMLSFIDEIDAGLVRINAESAGVELQAPFGGMKQSSSHSREQGEAAKDFFTAIKTVFVKP train_WT_idx001554 train +nadp+ CCC=O MSVITEQNTYLNFINGEWVKSQSGDMVKVENPADVNDIVGYVQNSTAEDVERAVTAANEAKTAWRKLTGAERGQYLYKTADIMEQRLEEIAACATREMGKTLPEAKGETARGIAILRYYAGEGMRKTGDVIPSTDKDALMFTTRVPLGVVGVISPWNFPVAIPIWKMAPALVYGNTVVIKPATETAVTCAKIIACFEEAGLPAGVINLVTGPGSVVGQGLAEHDGVNAVTFTGSNQVGKIIGQAALARGAKYQLEMGGKNPVIVADDADLEAAAEAVITGAFRSTGQKCTATSRVIVQSGIYERFKEKLLQRTKDITIGDSLKEDVWMGPIASKNQLDNCLSYIEKGKQEGASLLIGGEKLENGKYQNGYYVQPAIFDNVTSEMTIAQEEIFGPVIALIKVDSIEEALNIANDVKFGLSASIFTENIGRMLSFIDEIDAGLVRINAESAGVELQAPFGGMKQSSSHSREQGEAAKDFFTAIKTVFVKP train_WT_idx001555 train +nadp+ CCCCCC=O MSVITEQNTYLNFINGEWVKSQSGDMVKVENPADVNDIVGYVQNSTAEDVERAVTAANEAKTAWRKLTGAERGQYLYKTADIMEQRLEEIAACATREMGKTLPEAKGETARGIAILRYYAGEGMRKTGDVIPSTDKDALMFTTRVPLGVVGVISPWNFPVAIPIWKMAPALVYGNTVVIKPATETAVTCAKIIACFEEAGLPAGVINLVTGPGSVVGQGLAEHDGVNAVTFTGSNQVGKIIGQAALARGAKYQLEMGGKNPVIVADDADLEAAAEAVITGAFRSTGQKCTATSRVIVQSGIYERFKEKLLQRTKDITIGDSLKEDVWMGPIASKNQLDNCLSYIEKGKQEGASLLIGGEKLENGKYQNGYYVQPAIFDNVTSEMTIAQEEIFGPVIALIKVDSIEEALNIANDVKFGLSASIFTENIGRMLSFIDEIDAGLVRINAESAGVELQAPFGGMKQSSSHSREQGEAAKDFFTAIKTVFVKP train_WT_idx001556 train +nadp+ CCCCCCC=O MSVITEQNTYLNFINGEWVKSQSGDMVKVENPADVNDIVGYVQNSTAEDVERAVTAANEAKTAWRKLTGAERGQYLYKTADIMEQRLEEIAACATREMGKTLPEAKGETARGIAILRYYAGEGMRKTGDVIPSTDKDALMFTTRVPLGVVGVISPWNFPVAIPIWKMAPALVYGNTVVIKPATETAVTCAKIIACFEEAGLPAGVINLVTGPGSVVGQGLAEHDGVNAVTFTGSNQVGKIIGQAALARGAKYQLEMGGKNPVIVADDADLEAAAEAVITGAFRSTGQKCTATSRVIVQSGIYERFKEKLLQRTKDITIGDSLKEDVWMGPIASKNQLDNCLSYIEKGKQEGASLLIGGEKLENGKYQNGYYVQPAIFDNVTSEMTIAQEEIFGPVIALIKVDSIEEALNIANDVKFGLSASIFTENIGRMLSFIDEIDAGLVRINAESAGVELQAPFGGMKQSSSHSREQGEAAKDFFTAIKTVFVKP train_WT_idx001557 train +nadp+ CCCCCCCC=O MSVITEQNTYLNFINGEWVKSQSGDMVKVENPADVNDIVGYVQNSTAEDVERAVTAANEAKTAWRKLTGAERGQYLYKTADIMEQRLEEIAACATREMGKTLPEAKGETARGIAILRYYAGEGMRKTGDVIPSTDKDALMFTTRVPLGVVGVISPWNFPVAIPIWKMAPALVYGNTVVIKPATETAVTCAKIIACFEEAGLPAGVINLVTGPGSVVGQGLAEHDGVNAVTFTGSNQVGKIIGQAALARGAKYQLEMGGKNPVIVADDADLEAAAEAVITGAFRSTGQKCTATSRVIVQSGIYERFKEKLLQRTKDITIGDSLKEDVWMGPIASKNQLDNCLSYIEKGKQEGASLLIGGEKLENGKYQNGYYVQPAIFDNVTSEMTIAQEEIFGPVIALIKVDSIEEALNIANDVKFGLSASIFTENIGRMLSFIDEIDAGLVRINAESAGVELQAPFGGMKQSSSHSREQGEAAKDFFTAIKTVFVKP train_WT_idx001558 train +shikimate N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAIATIDPTTGITLKTFDAHTPEEVENRIARAEAAFRSLQNTSFEERARWMHKAADILESEADEVARLIATEMGKTLTTAKYEALKSATGMRHFADHAQRYLSPETPVPASEVNASNLHVQFDPLGVVLAVMPWNYPLWQAVRFAAPALMAGNTGLLKHASNVPQCALYLGDLFARGGFPEGAFQTLLVEGKDVIPLVDDARIRAVTLTGSVAAGSAIAEAAGRNIKRSVLELGGMDVFIVMPSADIEKAAAQAVIARLQNSGQSCIAAKRFYVHEDVYDRFEHLFVTGMAEAVAGDPLDESTSFGPLATERGRQDVHELVRDAREKGAAVQCGGEIPEGEGWYYPATVLTGVTEDMRIYREECFGPVACLYKVSSLQEAIALSNDSDFGLSSSVWTNDETEATEAARSIEAGGVFINGLTASFPAVPFGGLKDSGYGRELSAYGIREFVNIKTVWTS train_WT_idx001559 train +shikimate O=CCC=O MSSSGTPDLPVLLTDLKIQYTKIFINNEWHDSVSGKKFPVFNPATEEELCQVEEGDKEDVDKAVKAARQAFQIGSPWRTMDASERGRLLYKLADLIERDRLLLATMESMNGGKLYSNAYLNDLAGCIKTLRYCAGWADKIQGRTIPIDGNFFTYTRHEPIGVCGQIIPWNFPLVMLIWKIGPALSCGNTVVVKPAEQTPLTALHVASLIKEAGFPPGVVNIVPGYGPTAGAAISSHMDIDKVAFTGSTEVGKLIKEAAGKSNLKRVTLELGGKSPCIVLADADLDNAVEFAHHGVFYHQGQCCIAASRIFVEESIYDEFVRRSVERAKKYILGNPLTPGVTQGPQIDKEQYDKILDLIESGKKEGAKLECGGGPWGNKGYFVQPTVFSNVTDEMRIAKEEIFGPVQQIMKFKSLDDVIKRANNTFYGLSAGVFTKDIDKAITISSALQAGTVWVNCYGVVSAQCPFGGFKMSGNGRELGEYGFHEYTEVKTVTVKISQKNS train_WT_idx001561 train +glycerone phosphate O=CCc1ccccc1 MQVFDMIINGKPVRAGSTFDVVNPATGEVFARVQAGDASHVDQAVAAARAAFPGWSRTPDAERKRLMHALGAALEAHMPELMELVTKEAGKPLGGLNGVGSGMEVGGAIAWTHVTADLELPVEVIQDNDDARIEVHRKPLGVVGSITPWNWPLMIAIWHVIPALRAGNTVVIKPSGMTPTATIRFVELANAILPPGVLNIVTGESGVGSAIAKHPDINKIVFTGSTPTGKNIMQNAAGNLKRLTLELGGNDAGIVLPDVDPKAIAPKLFGVGFHNNGQTCACLKRLYVHDSIYEKVCAELARIAKETVVGDGLVEGTELGPVQNKAQLDFVQELVEDARAHGARILSGGKARSGGGFFFEPTVIADAKDGMRVVDEEQFGPVLPVIRYSDIEEVIARANNNENGLGGSIWSKDHAKAAELALRLECGTAWVNEHGAVQPDAPFGGVKQSGLGVEFGRYGLEEYTSIQTLKIMKA train_WT_idx001563 train +glycerone phosphate N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MQVFDMIINGKPVRAGSTFDVVNPATGEVFARVQAGDASHVDQAVAAARAAFPGWSRTPDAERKRLMHALGAALEAHMPELMELVTKEAGKPLGGLNGVGSGMEVGGAIAWTHVTADLELPVEVIQDNDDARIEVHRKPLGVVGSITPWNWPLMIAIWHVIPALRAGNTVVIKPSGMTPTATIRFVELANAILPPGVLNIVTGESGVGSAIAKHPDINKIVFTGSTPTGKNIMQNAAGNLKRLTLELGGNDAGIVLPDVDPKAIAPKLFGVGFHNNGQTCACLKRLYVHDSIYEKVCAELARIAKETVVGDGLVEGTELGPVQNKAQLDFVQELVEDARAHGARILSGGKARSGGGFFFEPTVIADAKDGMRVVDEEQFGPVLPVIRYSDIEEVIARANNNENGLGGSIWSKDHAKAAELALRLECGTAWVNEHGAVQPDAPFGGVKQSGLGVEFGRYGLEEYTSIQTLKIMKA train_WT_idx001564 train +nadph N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAIATIDPTTGITLKTFDAHTPEEVENRIARAEAAFRSLQNTSFEERARWMHKAADILESEADEVARLIATEMGKTLTTAKYEALKSATGMRHFADHAQRYLSPETPVPASEVNASNLHVQFDPLGVVLAVMPWNYPLWQAVRFAAPALMAGNTGLLKHASNVPQCALYLGDLFARGGFPEGAFQTLLVEGKDVIPLVDDARIRAVTLTGSVAAGSAIAEAAGRNIKRSVLELGGMDVFIVMPSADIEKAAAQAVIARLQNSGQSCIAAKRFYVHEDVYDRFEHLFVTGMAEAVAGDPLDESTSFGPLATERGRQDVHELVRDAREKGAAVQCGGEIPEGEGWYYPATVLTGVTEDMRIYREECFGPVACLYKVSSLQEAIALSNDSDFGLSSSVWTNDETEATEAARSIEAGGVFINGLTASFPAVPFGGLKDSGYGRELSAYGIREFVNIKTVWTS train_WT_idx001565 train +glycerone phosphate C=O MAIATIDPTTGITLKTFDAHTPEEVENRIARAEAAFRSLQNTSFEERARWMHKAADILESEADEVARLIATEMGKTLTTAKYEALKSATGMRHFADHAQRYLSPETPVPASEVNASNLHVQFDPLGVVLAVMPWNYPLWQAVRFAAPALMAGNTGLLKHASNVPQCALYLGDLFARGGFPEGAFQTLLVEGKDVIPLVDDARIRAVTLTGSVAAGSAIAEAAGRNIKRSVLELGGMDVFIVMPSADIEKAAAQAVIARLQNSGQSCIAAKRFYVHEDVYDRFEHLFVTGMAEAVAGDPLDESTSFGPLATERGRQDVHELVRDAREKGAAVQCGGEIPEGEGWYYPATVLTGVTEDMRIYREECFGPVACLYKVSSLQEAIALSNDSDFGLSSSVWTNDETEATEAARSIEAGGVFINGLTASFPAVPFGGLKDSGYGRELSAYGIREFVNIKTVWTS train_WT_idx001566 train +sn-glycerol 1-phosphate CC=O MAIATIDPTTGITLKTFDAHTPEEVENRIARAEAAFRSLQNTSFEERARWMHKAADILESEADEVARLIATEMGKTLTTAKYEALKSATGMRHFADHAQRYLSPETPVPASEVNASNLHVQFDPLGVVLAVMPWNYPLWQAVRFAAPALMAGNTGLLKHASNVPQCALYLGDLFARGGFPEGAFQTLLVEGKDVIPLVDDARIRAVTLTGSVAAGSAIAEAAGRNIKRSVLELGGMDVFIVMPSADIEKAAAQAVIARLQNSGQSCIAAKRFYVHEDVYDRFEHLFVTGMAEAVAGDPLDESTSFGPLATERGRQDVHELVRDAREKGAAVQCGGEIPEGEGWYYPATVLTGVTEDMRIYREECFGPVACLYKVSSLQEAIALSNDSDFGLSSSVWTNDETEATEAARSIEAGGVFINGLTASFPAVPFGGLKDSGYGRELSAYGIREFVNIKTVWTS train_WT_idx001567 train +nadh CCC=O MAIATIDPTTGITLKTFDAHTPEEVENRIARAEAAFRSLQNTSFEERARWMHKAADILESEADEVARLIATEMGKTLTTAKYEALKSATGMRHFADHAQRYLSPETPVPASEVNASNLHVQFDPLGVVLAVMPWNYPLWQAVRFAAPALMAGNTGLLKHASNVPQCALYLGDLFARGGFPEGAFQTLLVEGKDVIPLVDDARIRAVTLTGSVAAGSAIAEAAGRNIKRSVLELGGMDVFIVMPSADIEKAAAQAVIARLQNSGQSCIAAKRFYVHEDVYDRFEHLFVTGMAEAVAGDPLDESTSFGPLATERGRQDVHELVRDAREKGAAVQCGGEIPEGEGWYYPATVLTGVTEDMRIYREECFGPVACLYKVSSLQEAIALSNDSDFGLSSSVWTNDETEATEAARSIEAGGVFINGLTASFPAVPFGGLKDSGYGRELSAYGIREFVNIKTVWTS train_WT_idx001568 train +sn-glycerol 1-phosphate O=CCCCC=O MAIATIDPTTGITLKTFDAHTPEEVENRIARAEAAFRSLQNTSFEERARWMHKAADILESEADEVARLIATEMGKTLTTAKYEALKSATGMRHFADHAQRYLSPETPVPASEVNASNLHVQFDPLGVVLAVMPWNYPLWQAVRFAAPALMAGNTGLLKHASNVPQCALYLGDLFARGGFPEGAFQTLLVEGKDVIPLVDDARIRAVTLTGSVAAGSAIAEAAGRNIKRSVLELGGMDVFIVMPSADIEKAAAQAVIARLQNSGQSCIAAKRFYVHEDVYDRFEHLFVTGMAEAVAGDPLDESTSFGPLATERGRQDVHELVRDAREKGAAVQCGGEIPEGEGWYYPATVLTGVTEDMRIYREECFGPVACLYKVSSLQEAIALSNDSDFGLSSSVWTNDETEATEAARSIEAGGVFINGLTASFPAVPFGGLKDSGYGRELSAYGIREFVNIKTVWTS train_WT_idx001570 train +1-deoxy-d-xylulose 5-phosphate COc1cc(/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)O)cc(OC)c1O MPVDVASPAGKTVCVTGAGGYIASWIVKILLERGYTVKGTVRNPDDPKNTHLRELEGGKERLILCKADLQDYEALKAAIDGCDGVFHTASPVTDDPEQMVEPAVNGAKFVINAAAEAKVKRVVITSSIGAVYMDPNRDPEAVVDESCWSDLDFCKNTKNWYCYGKMVAEQAAWETAKEKGVDLVVLNPVLVLGPPLQPTINASLYHVLKYLTGSAKTYANLTQAYVDVRDVALAHVLVYEAPSASGRYLLAESARHRGEVVEILAKLFPEYPLPTKCKDEKNPRAKPYKFTNQKIKDLGLEFTSTKQSLYDTVKSLQEKGHLAPPPPPPSASQESVENGIKIGS train_WT_idx001573 train +1-deoxy-d-xylulose 5-phosphate CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)/C=C/c1ccc(O)c(O)c1 MPVDVASPAGKTVCVTGAGGYIASWIVKILLERGYTVKGTVRNPDDPKNTHLRELEGGKERLILCKADLQDYEALKAAIDGCDGVFHTASPVTDDPEQMVEPAVNGAKFVINAAAEAKVKRVVITSSIGAVYMDPNRDPEAVVDESCWSDLDFCKNTKNWYCYGKMVAEQAAWETAKEKGVDLVVLNPVLVLGPPLQPTINASLYHVLKYLTGSAKTYANLTQAYVDVRDVALAHVLVYEAPSASGRYLLAESARHRGEVVEILAKLFPEYPLPTKCKDEKNPRAKPYKFTNQKIKDLGLEFTSTKQSLYDTVKSLQEKGHLAPPPPPPSASQESVENGIKIGS train_WT_idx001574 train +1-deoxy-d-xylulose 5-phosphate N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MLVDGKLVCVTGAGGYIASWIVKLLLERGYTVRGTVRNPTDPKNNHLRELQGAKERLTLHSADLLDYEALCATIDGCDGVFHTASPMTDDPETMLEPAVNGAKFVIDAAAKAKVKRVVFTSSIGAVYMNPNRDTQAIVDENCWSDLDFCKNTKNWYCYGKMLAEQSAWETAKAKGVDLVVLNPVLVLGPPLQSAINASLVHILKYLTGSAKTYANLTQVYVDVRDVALGHVLVYEAPSASGRYILAETALHRGEVVEILAKFFPEYPLPTKCSDEKNPRAKPYKFTTQKIKDLGLEFKPIKQSLYESVKSLQEKGHLPLPQDSNQNEVIIES train_WT_idx001575 train +1-deoxy-d-xylulose 5-phosphate N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MPVDVASPAGKTVCVTGAGGYIASWIVKILLERGYTVKGTVRNPDDPKNTHLRELEGGKERLILCKADLQDYEALKAAIDGCDGVFHTASPVTDDPEQMVEPAVNGAKFVINAAAEAKVKRVVITSSIGAVYMDPNRDPEAVVDESCWSDLDFCKNTKNWYCYGKMVAEQAAWETAKEKGVDLVVLNPVLVLGPPLQPTINASLYHVLKYLTGSAKTYANLTQAYVDVRDVALAHVLVYEAPSASGRYLLAESARHRGEVVEILAKLFPEYPLPTKCKDEKNPRAKPYKFTNQKIKDLGLEFTSTKQSLYDTVKSLQEKGHLAPPPPPPSASQESVENGIKIGS train_WT_idx001576 train +1-deoxy-d-xylulose 5-phosphate CC=O MSKISEAVKRARAAFSSGRTRPLQFRIQQLEALQRLIQEQEQELVGALAADLHKNEWNAYYEEVVYVLEEIEYMIQKLPEWAADEPVEKTPQTQQDELYIHSEPLGVVLVIGTWNYPFNLTIQPMVGAIAAGNSVVLKPSELSENMASLLATIIPQYLDKDLYPVINGGVPETTELLKERFDHILYTGSTGVGKIIMTAAAKHLTPVTLELGGKSPCYVDKNCDLDVACRRIAWGKFMNSGQTCVAPDYILCDPSIQNQIVEKLKKSLKEFYGEDAKKSRDYGRIISARHFQRVMGLIEGQKVAYGGTGDAATRYIAPTILTDVDPQSPVMQEEIFGPVLPIVCVRSLEEAIQFINQREKPLALYMFSSNDKVIKKMIAETSSGGVAANDVIVHITLHSLPFGGVGNSGMGSYHGKKSFETFSHRRSCLVRPLMNDEGLKVRYPPSPAKMTQH train_WT_idx001577 train +1-deoxy-d-xylulose 5-phosphate CCCCCCCC=O MATTNGAVENGQPDGKPPALPRPIRNLEVKFTKIFINNDWHESKSGRKFATYNPSTLEKICEVEEGDKPDVDKAVEAAQAAFQRGSPWRRLDALSRGQLLHQLADLVERDRAILATLETMDTGKPFLHAFFVDLEGCIKTFRYFAGWADKIQGRTIPTDDNVVCFTRHEPIGVCGAITPWNFPLLMLAWKLAPALCCGNTVVLKPAEQTPLTALYLASLIKEVGFPPGVVNIVPGFGPTVGAAISSHPQINKIAFTGSTEVGKLVREAASRSNLKRVTLELGGKNPCIVCADADLDLAVECAHQGVFFNQGQCCTAASRVFVEEQVYGEFVRRSVEFAKKRPVGDPFDAKTEQGPQIDQKQFDKILELIESGKKEGAKLECGGSAMEDRGLFIKPTVFSDVTDNMRIAKEEIFGPVQPILKFKNLEEVIKRANSTDYGLTAAVFTKNLDKALKLAAALESGTVWINCYNAFYAQAPFGGFKMSGNGRELGEYALAEYTEVKTVTIKLEEKNP train_WT_idx001578 train +nadph CCCCCCCCCC=O MATTNGAVENGQPDGKPPALPRPIRNLEVKFTKIFINNDWHESKSGRKFATYNPSTLEKICEVEEGDKPDVDKAVEAAQAAFQRGSPWRRLDALSRGQLLHQLADLVERDRAILATLETMDTGKPFLHAFFVDLEGCIKTFRYFAGWADKIQGRTIPTDDNVVCFTRHEPIGVCGAITPWNFPLLMLAWKLAPALCCGNTVVLKPAEQTPLTALYLASLIKEVGFPPGVVNIVPGFGPTVGAAISSHPQINKIAFTGSTEVGKLVREAASRSNLKRVTLELGGKNPCIVCADADLDLAVECAHQGVFFNQGQCCTAASRVFVEEQVYGEFVRRSVEFAKKRPVGDPFDAKTEQGPQIDQKQFDKILELIESGKKEGAKLECGGSAMEDRGLFIKPTVFSDVTDNMRIAKEEIFGPVQPILKFKNLEEVIKRANSTDYGLTAAVFTKNLDKALKLAAALESGTVWINCYNAFYAQAPFGGFKMSGNGRELGEYALAEYTEVKTVTIKLEEKNP train_WT_idx001579 train +nadph N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MATTNGAVENGQPDGKPPALPRPIRNLEVKFTKIFINNDWHESKSGRKFATYNPSTLEKICEVEEGDKPDVDKAVEAAQAAFQRGSPWRRLDALSRGQLLHQLADLVERDRAILATLETMDTGKPFLHAFFVDLEGCIKTFRYFAGWADKIQGRTIPTDDNVVCFTRHEPIGVCGAITPWNFPLLMLAWKLAPALCCGNTVVLKPAEQTPLTALYLASLIKEVGFPPGVVNIVPGFGPTVGAAISSHPQINKIAFTGSTEVGKLVREAASRSNLKRVTLELGGKNPCIVCADADLDLAVECAHQGVFFNQGQCCTAASRVFVEEQVYGEFVRRSVEFAKKRPVGDPFDAKTEQGPQIDQKQFDKILELIESGKKEGAKLECGGSAMEDRGLFIKPTVFSDVTDNMRIAKEEIFGPVQPILKFKNLEEVIKRANSTDYGLTAAVFTKNLDKALKLAAALESGTVWINCYNAFYAQAPFGGFKMSGNGRELGEYALAEYTEVKTVTIKLEEKNP train_WT_idx001580 train +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MTLLALGINHKTAPVSLRERVSFSPDKLDQALDSLLAQPMVQGGVVLSTCNRTELYLSVEEQDNLQEALIRWLCDYHNLNEEDLRKSLYWHQDNDAVSHLMRVASGLDSLVLGEPQILGQVKKAFADSQKGHMKASELERMFQKSFSVAKRVRTETDIGASAVSVAFAACTLARQIFESLSTVTVLLVGAGETIELVARHLREHKVQKMIIANRTRERAQILADEVGAEVIALSDIDERLREADIIISSTASPLPIIGKGMVERALKSRRNQPMLLVDIAVPRDVEPEVGKLANAYLYSVDDLQSIISHNLAQRKAAAVEAETIVAQETSEFMAWLRAQSASETIREYRSQAEQVRDELTAKALAALEQGGDAQAIMQDLAWKLTNRLIHAPTKSLQQAARDGDNERLNILRDSLGLE train_WT_idx001581 train +nadph N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKLANYVYGQWIEGAGEGAALTDPVTGEALVRVSSDGIDVARALEFARTAGGAALKALTYEERAAKLAAIAELLQAKRAEYFDISLRNSGATEGDASFDVDGAIFTVKSYARAGKALGAGRHLKEGGRVALAKTDVFQGQHFLMPLTGVAVFINAFNFPAWGLWEKAAPALLAGVPVFAKPATPTAWLAQRMVADVVEAGILPPGAISIVCGGARDLLDHVTECDVVSFTGSADTAARMRTHPNVVARSVRINIEADSVNSAILGPDAQPGTPEFDLAVKEIVREMTVKTGQKCTAIRRILAPAGVSRALADAVSGKLAGCKVGNPRSEGVRVGPLVSKAQQAAAFEGLAKLRQECEVVFGGDPDFEPVDADAAVSAFVQPTLLYCDKGLAARHVHDVEVFGPVATMVPYADTRDAVAIARRGHGSLVASVYSGDAAFLGELVPGIADLHGRVMVVDAAVGANHTGHGNVMPTCLHGGPRARRRRRGVGRSARAGDVSPPLRRAGRPRGAGSPVA train_WT_idx001582 train +nadph CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS MSERVKVAILGSGNIGTDLMYKLLKNPGHMELVAVVGIDPKSEGLARARALGLEASHEGIAYILERPEIKIVFDATSAKAHVRHAKLLREAGKIAIDLTPAARGPYVVPPVNLKEHLDKDNVNLITCGGQATIPLVYAVHRVAPVLYAEMVSTVASRSAGPGTRQNIDEFTFTTARGLEAIGGAKKGKAIIILNPAEPPILMTNTVRCIPEDEGFDREAVVASVRAMEREVQAYVPGYRLKADPVFERLPTPWGERTVVSMLLEVEGAGDYLPKYAGNLDIMTASARRVGEVFAQHLLGKPVEEVVA train_WT_idx001583 train +nadph CCC=O MSERVKVAILGSGNIGTDLMYKLLKNPGHMELVAVVGIDPKSEGLARARALGLEASHEGIAYILERPEIKIVFDATSAKAHVRHAKLLREAGKIAIDLTPAARGPYVVPPVNLKEHLDKDNVNLITCGGQATIPLVYAVHRVAPVLYAEMVSTVASRSAGPGTRQNIDEFTFTTARGLEAIGGAKKGKAIIILNPAEPPILMTNTVRCIPEDEGFDREAVVASVRAMEREVQAYVPGYRLKADPVFERLPTPWGERTVVSMLLEVEGAGDYLPKYAGNLDIMTASARRVGEVFAQHLLGKPVEEVVA train_WT_idx001584 train +nadph CCC=O MSWDLSTAKPPVVVDTTLRDGSHAHRHQYTVEEARAIAQALDEAGVYAIEVSHGDGLGGSSLQYGFSRTDEMELIRAVRETVRRAKVAALLLPGIGTRKELKEAVEAGIQMVRIATQCTEADISEQHFGMAKEMGLEAVGFLMMSHMRPPEFLAEQARLMEGYGADVVYIVDSAGAMLPEDAYARVKALKEALSRAKVGFHAHNNLGLAIGNTLAALAAGADWVDATLRGYGAGAGNAPLEVLAAVLDKAGLNPGLDVFKLLDAAEYVMGPILHFQPYPDRDSVAIGYAGVYSTFLLHAKRIGKELGVDPLAILLELGRRQAVAGQEDWILRVALELKEKEAGALAD train_WT_idx001585 train +pyruvate N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MTKQYKNYVNGEWKLSENEIKIYEPASGAELGSVPAMSTEEVDYVYASAKKAQPAWRSLSYIERAAYLHKVADILMRDKEKIGAVLSKEVAKGYKSAVSEVVRTAEIINYAAEEGLRMEGEVLEGGSFEAASKKKIAVVRREPVGLVLAISPFNYPVNLAGSKIAPALIAGNVIAFKPPTQGSISGLLLAEAFAEAGLPAGVFNTITGRGSEIGDYIVEHQAVNFINFTGSTGIGERIGKMAGMRPIMLELGGKDSAIVLEDADLELTAKNIIAGAFGYSGQRCTAVKRVLVMESVADELVEKIREKVLALTIGNPEDDADITPLIDTKSADYVEGLINDANDKGAAALTEIKREGNLICPILFDKVTTDMRLAWEEPFGPVLPIIRVTSVEEAIEISNKSEYGLQASIFTNDFPRAFGIAEQLEVGTVHINNKTQRGTDNFPFLGAKKSGAGIQGVKYSIEAMTTVKSVVFDIK train_WT_idx001589 train +pyruvate O=Cc1ccc(O)cc1 MSQRLAAYENMSLQLIAGEWRVGKAGRDLDVLDPFTQEKLLQIPLANREDLDEAYRSARQAQVAWAACGPSERAQVMLNAVRIFDERRDEIIDWIIRESGSTRIKAQIEWGAARAITQESASLPSRVHGRILASDVPGKESRVYREPLGVIGIISPWNFPLHLTARSLAPALALGNACVIKPASDTPVTGGLLLAHIFEEAGLPKGVLSVVVGSGSEIGDAFVEHEVPGFISFTGSTQVGRNIGRIAAGGEHLKHVALELGGNSPFVVLADADLDQAVNAAVVGKFLHQGQICMAINRIIVEDSVYDEFVNRYAERVKSLPYGDPSKPETVVGPVINAKQLAGLQDKIATAKSEGARVMVEGEAQGNVLPPHVFADVTADMEIAREEIFGPLVGIQRARDEAHALELANSSEYGLSSAVFTSSLERGVKFARGIRAGMTHINDIPVNDEPNAPFGGEKNSGLGRFNGDWAIEEFTTDHWITVQHAPRRYPF train_WT_idx001590 train +pyruvate Cc1cc(C=O)ccc1O MSQRLAAYENMSLQLIAGEWRVGKAGRDLDVLDPFTQEKLLQIPLANREDLDEAYRSARQAQVAWAACGPSERAQVMLNAVRIFDERRDEIIDWIIRESGSTRIKAQIEWGAARAITQESASLPSRVHGRILASDVPGKESRVYREPLGVIGIISPWNFPLHLTARSLAPALALGNACVIKPASDTPVTGGLLLAHIFEEAGLPKGVLSVVVGSGSEIGDAFVEHEVPGFISFTGSTQVGRNIGRIAAGGEHLKHVALELGGNSPFVVLADADLDQAVNAAVVGKFLHQGQICMAINRIIVEDSVYDEFVNRYAERVKSLPYGDPSKPETVVGPVINAKQLAGLQDKIATAKSEGARVMVEGEAQGNVLPPHVFADVTADMEIAREEIFGPLVGIQRARDEAHALELANSSEYGLSSAVFTSSLERGVKFARGIRAGMTHINDIPVNDEPNAPFGGEKNSGLGRFNGDWAIEEFTTDHWITVQHAPRRYPF train_WT_idx001591 train +pyruvate O=O MVMKQTKQTNILAGAAVIKVLEAWGVDHLYGIPGGSINSIMDALSAERDRIHYIQVRHEEVGAMAAAADAKLTGKIGVCFGSAGPGGTHLMNGLYDAREDHVPVLALIGQFGTTGMNMDTFQEMNENPIYADVADYNVTAVNAATLPHVIDEAIRRAYAHQGVAVVQIPVDLPWQQIPAEDWYASANSYQTPLLPEPDVQAVTRLTQTLLAAERPLIYYGIGARKAGKELEQLSKTLKIPLMSTYPAKGIVADRYPAYLGSANRVAQKPANEALAQADVVLFVGNNYPFAEVSKAFKNTRYFLQIDIDPAKLGKRHKTDIAVLADAQKTLAAILAQVSERESTPWWQANLANVKNWRAYLASLEDKQEGPLQAYQVLRAVNKIAEPDAIYSIDVGDINLNANRHLKLTPSNRHITSNLFATMGVGIPGAIAAKLNYPERQVFNLAGDGGASMTMQDLATQVQYHLPVINVVFTNCQYGFIKDEQEDTNQNDFIGVEFNDIDFSKIADGVHMQAFRVNKIEQLPDVFEQAKAIAQHEPVLIDAVITGDRPLPAEKLRLDSATSSAADIEAFKQRYEAQDLQPLSTYLKQFGLDDLQHQIGQGGF train_WT_idx001592 train +pyruvate O=C([O-])C(=O)[O-] SDPDPLQDFCVADLDGKAVSVNGHTCKPMSEAGDDFLFSSKLTKAGNTSTPNGSAVTELDVAEWPGTNTLGVSMNRVDFAPGGTNPPHIHPRATEIGMVMKGELLVGILGSLDSGNKLYSRVVRAGETFVIPRGLMHFQFNVGKTEAYMVVSFNSQNPGIVFVPLTLFGSDPPIPTPVLTKALRVEAGVVELLKSKFAGGS train_WT_idx001593 train +pyruvate CC(=O)C(=O)[O-] MAQMTMVQAITDALRIELKNDPNVLIFGEDVGVNGGVFRATEGLQAEFGEDRVFDTPLAESGIGGLAIGLALQGFRPVPEIQFFGFVYEVMDSICGQMARIRYRTGGRYHMPITIRSPFGGGVHTPELHSDSLEGLVAQQPGLKVVIPSTPYDAKGLLISAIRDNDPVIFLEHLKLYRSFRQEVPEGEYTIPIGKADIKREGKDITIIAYGAMVHESLKAAAELEKEGISAEVVDLRTVQPLDIETIIGSVEKTGRAIVVQEAQRQAGIAANVVAEINERAILSLEAPVLRVAAPDTVYPFAQAESVWLPNFKDVIETAKKVMNF train_WT_idx001594 train +pyruvate CC(=O)C(=O)[O-] MSTEIKTQVVVLGAGPAGYSAAFRCADLGLETVIVERYNTLGGVCLNVGCIPSKALLHVAKVIEEAKALAEHGIVFGEPKTDIDKIRTWKEKVINQLTGGLAGMAKGRKVKVVNGLGKFTGANTLEVEGENGKTVINFDNAIIAAGSRPIQLPFIPHEDPRIWDSTDALELKEVPERLLVMGGGIIGLEMGTVYHALGSQIDVVEMFDQVIPAADKDIVKVFTKRISKKFNLMLETKVTAVEAKEDGIYVTMEGKKAPAEPQRYDAVLVAIGRVPNGKNLDAGKAGVEVDDRGFIRVDKQLRTNVPHIFAIGDIVGQPMLAHKGVHEGHVAAEVIAGKKHYFDPKVIPSIAYTEPEVAWVGLTEKEAKEKGISYETATFPWAASGRAIASDCADGMTKLIFDKESHRVIGGAIVGTNGGELLGEIGLAIEMGCDAEDIALTIHAHPTLHESVGLAAEVFEGSITDLPNPKAKKK train_WT_idx001596 train +pyruvate CC(=O)C(=O)[O-] MAIEIKVPDIGADEVEITEILVKVGDKVEAEQSLITVEGDKASMEVPSPQAGIVKEIKVSVGDKTQTGALIMIFDSADGAADAAPAQAEEKKEAAPAAAPAAAAAKDVNVPDIGSDEVEVTEILVKVGDKVEAEQSLITVEGDKASMEVPAPFAGTVKEIKVNVGDKVSTGSLIMVFEVAGEAGAAAPAAKQEAAPAAAPAPAAGVKEVNVPDIGGDEVEVTEVMVKVGDKVAAEQSLITVEGDKASMEVPAPFAGVVKELKVNVGDKVKTGSLIMIFEVEGAAPAAAPAKQEAAAPAPAAKAEAPAAAPAAKAEGKSEFAENDAYVHATPLIRRLAREFGVNLAKVKGTGRKGRILREDVQAYVKEAIKRAEAAPAATGGGIPGMLPWPKVDFSKFGEIEEVELGRIQKISGANLSRNWVMIPHVTHFDKTDITELEAFRKQQNEEAAKRKLDVKITPVVFIMKAVAAALEQMPRFNSSLSEDGQRLTLKKYINIGVAVDTPNGLVVPVFKDVNKKGIIELSRELMTISKKARDGKLTAGEMQGGCFTISSIGGLGTTHFAPIVNAPEVAILGVSKSAMEPVWNGKEFVPRLMLPISLSFDHRVIDGADGARFITIINNTLSDIRRLVM train_WT_idx001598 train +nadh N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAVVAAAAGWLLRLRAAGAEGHWRRLPGAGLARGFLHPAATVEDAAQRRQVAHFTFQPDPEPREYGQTQKMNLFQSVTSALDNSLAKDPTAVIFGEDVAFGGVFRCTVGLRDKYGKDRVFNTPLCEQGIVGFGIGIAVTGATAIAEIQFADYIFPAFDQIVNEAAKYRYRSGDLFNCGSLTIRSPWGCVGHGALYHSQSPEAFFAHCPGIKVVIPRSPFQAKGLLLSCIEDKNPCIFFEPKILYRAAAEEVPIEPYNIPLSQAEVIQEGSDVTLVAWGTQVHVIREVASMAKEKLGVSCEVIDLRTIIPWDVDTICKSVIKTGRLLISHEAPLTGGFASEISSTVQEECFLNLEAPISRVCGYDTPFPHIFEPFYIPDKWKCYDALRKMINY train_WT_idx001599 train +pyruvate CC(C)CC(=O)C(=O)O MAAVAARAGGLLRLGAAGAERRRRGLRCAALVQGFLQPAVDDASQKRRVAHFTFQPDPESLQYGQTQKMNLFQSITSALDNSLAKDPTAVIFGEDVAFGGVFRCTVGLRDKYGKDRVFNTPLCEQGIVGFGIGIAVTGATAIAEIQFADYIFPAFDQIVNEAAKYRYRSGDLFNCGSLTIRAPWGCVGHGALYHSQSPEAFFAHCPGIKVVIPRSPFQAKGLLLSCIEDKNPCIFFEPKILYRAAVEQVPVEPYKIPLSQAEVIQEGSDVTLVAWGTQVHVIREVASMAQEKLGVSCEVIDLRTIVPWDVDTVCKSVIKTGRLLISHEAPLTGGFASEISSTVQEECFLNLEAPISRVCGYDTPFPHIFEPFYIPDKWKCYDALRKMINY train_WT_idx001600 train +gossylic nitrile 1,1'-diacetate CC(C)CC(=O)C(=O)O SAAKIWRPSRGLRQAALLLLGRPGARGLARFHPSRQQQQQFPSLDDKPQFPGASAEFVDKLEFIQPNVISGIPIYRVMDRQGQIINPSEDPHLPQEEVLKLYRSMTLLNTMDRILYESQRQGRISFYMTNYGEEGTHVGSAAALERTDLVFGQYREAGVLMYRDYPLELFMAQCYGNVSDPGKGRQMPVHYGCKERHFVTISSPLATQIPQAVGAAYAAKRANANQIVICYFGEGAASEGDAHAGFNFAATLECPIIFFCRNNGYAISTPTSEQYRGDGIAARGPGYGIMSIRVDGNDVFAVYNATKEARRRAVAENQPFLIEAMTYRIGHHSTSDDSSAYRSVDEVNYWDKQDHPISRLRQYLLNQGWWDEEQEKAWRKQSRKKVMEAFEQAERKLKPNPSLLFSDVYQEMPAQLRRQQESLARHLQTYGEHYPLDHFDK train_WT_idx001601 train +gossylic nitrile 1,1'-diacetate O=C1C=CC(=O)C=C1 MIPGSFDYHRPKSIADAVALLTKLGEDARPLAGGHSLIPIMKTRLATPEHLVDLRDIGDLVGIREEGTDVVIGAMTTQHALIGSDFLAAKLPIIRETSLLIADPQIRYMGTIGGNAANGDPGNDMPALMQCLGAAYELTGPEGARIVAARDYYQGAYFTAIEPGELLTAIRIPVPPTGHGYAYEKLKRKIGDYATAAAAVVLTMSGGKCVTASIGLTNVANTPLWAEEAGKVLVGTALDKPALDKAVALAEAITAPASDGRGPAEYRTKMAGVMLRRAVERAKARAKN train_WT_idx001602 train +l-lactate O=C1C=CC(=O)C=C1 MAKAHIELTINGHPVEALVEPRTLLIHFIREQQNLTGAHIGCDTSHCGACTVDLDGMSVKSCTMFAVQANGASITTIEGMAAPDGTLSALQEGFRMMHGLQCGYCTPGMIMRSHRLLQENPSPTEAEIRFGIGGNLCRCTGYQNIVKAIQYAAAKINGVPFEEAAE train_WT_idx001603 train +l-lactate O=C1C=CC(=O)C=C1 MNIQTTVEPTSAERAEKLQGMGCKRKRVEDIRFTQGKGNYVDDVKLPGMLFGDFVRSSHAHARIKSIDTSKAKALPGVFAVLTAADLKPLNLHYMPTLAGDVQAVLADEKVLFQNQEVAFVVAKDRYVAADAIELVEVDYEPLPVLVDPFKAMEPDAPLLREDIKDKMTGAHGARKHHNHIFRWEIGDKEGTDATFAKAEVVSKDMFTYHRVHPSPLETCQCVASMDKIKGELTLWGTFQAPHVIRTVVSLISGLPEHKIHVIAPDIGGGFGNKVGAYSGYVCAVVASIVLGVPVKWVEDRMENLSTTSFARDYHMTTELAATKDGKILAMRCHVLADHGAFDACADPSKWPAGFMNICTGSYDMPVAHLAVDGVYTNKASGGVAYRCSFRVTEAVYAIERAIETLAQRLEMDSADLRIKNFIQPEQFPYMAPLGWEYDSGNYPLAMKKAMDTVGYHQLRAEQKAKQEAFKRGETREIMGIGISFFTEIVGAGPSKNCDILGVSMFDSAEIRIHPTGSVIARMGTKSQGQGHETTYAQIIATELGIPADDIMIEEGNTDTAPYGLGTYGSRSTPTAGAATAVAARKIKAKAQMIAAHMLEVHEGDLEWDVDRFRVKGLPEKFKTMKELAWASYNSPPPNLEPGLEAVNYYDPPNMTYPFGAYFCIMDIDVDTGVAKTRRFYALDDCGTRINPMIIEGQVHGGLTEAFAVAMGQEIRYDEQGNVLGASFMDFFLPTAVETPKWETDYTVTPSPHHPIGAKGVGESPHVGGVPCFSNAVNDAYAFLNAGHIQMPHDAWRLWKVGEQLGLHV train_WT_idx001604 train +l-lactate CCCC=O MSTAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICHTDDHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQNLSINPMLLLTGRTWKGAVYGGFKSKEGIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTVLTF train_WT_idx001605 train +l-lactate CCCC=O MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAAGICRSDEHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRICKNPESNYCLKNDLGNPRGTLQDGTRRFTCSGKPIHHFVGVSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSINPMLLLTGRTWKGAIFGGFKSKESVPKLVADFMAKKFSLDALITNILPFEKINEGFDLLRSGKSIRTVLTF train_WT_idx001606 train +l-lactate CCCC=O MGTKGKVIKCKAAIAWEAGKPLCIEEVEVAPPKAHEVRIQIIATSLCHTDATVIDSKFEGLAFPVIVGHEAAGIVESIGPGVTNVKPGDKVIPLYAPLCRKCKFCLSPLTNLCGKISNLKSPASDQQLMEDKTSRFTCKGKPVYHFFGTSTFSQYTVVSDINLAKIDDDANLERVCLLGCGFSTGYGAAINNAKVTPGSTCAVFGLGGVGLSAVMGCKAAGASRIIGIDINSEKFVKAKALGATDCLNPRDLHKPIQEVIIELTKGGVDFALDCAGGSETMKAALDCTTAGWGSCTFIGVAAGSKGLTIFPEELIIGRTINGTFFGGWKSVDSIPKLVTDYKNKKFNLDALVTHTLPFDKISEAFDLMNQGKSVRTILIF train_WT_idx001607 train +l-lactate N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MLPKLVITHRVHDEILQLLAPHCELMTNQTDSTLTREEILRRCRDAQAMMAFMPDRVDADFLQACPELRVVGCALKGFDNFDVDACTARGVWLTFVPDLLTVPTAELAIGLAVGLGRHLRAADAFVRSGEFQGWQPQFYGTGLDNATVGILGMGAIGLAMADRLQGWGATLQYHEAKALDTQTEQRLGLRQVACSELFASSDFILLALPLNADTQHLVNAELLALVRPGALLVNPCRGSVVDEAAVLAALERGQLGGYAADVFEMEDWARADRPRLIDPALLAHPNTLFTPHIGSAVRAVRLEIERCAAQNIIQVLAGARPINAANRLPKAEPAAC train_WT_idx001608 train +l-lactate O=P(=O)[O-] MLPKLVITHRVHDEILQLLAPHCELMTNQTDSTLTREEILRRCRDAQAMMAFMPDRVDADFLQACPELRVVGCALKGFDNFDVDACTARGVWLTFVPDLLTVPTAELAIGLAVGLGRHLRAADAFVRSGEFQGWQPQFYGTGLDNATVGILGMGAIGLAMADRLQGWGATLQYHEAKALDTQTEQRLGLRQVACSELFASSDFILLALPLNADTQHLVNAELLALVRPGALLVNPCRGSVVDEAAVLAALERGQLGGYAADVFEMEDWARADRPRLIDPALLAHPNTLFTPHIGSAVRAVRLEIERCAAQNIIQVLAGARPINAANRLPKAEPAAC train_WT_idx001609 train +l-lactate N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MCRFLISTPFSRRRGERKAEAGRMARSVSYVSAAKLLAMARSNPRVAIIDVRDEERSYQAHIGGSHHFSSRSFAARLPELARATGDKDTVVFHCALSKVRGPSCAKMFSDYLSETKEESGTKNIMVLERGFNGWELSGQPVCRCTDAPCKGTCSPEEPEL train_WT_idx001610 train +nadh N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MKLYIYDHCPYCLKARMIFGLKNIPVELHVLLNDDAETPTRMVGQKQVPILQKDDSRYMPESMDIVHYVDKLDGKPLLTGKRSPAIEEWLRKVNGYANKLLLPRFAKSAFDEFSTPAARKYFVDKKEASAGNFADLLAHSDGLIKNISDDLRALDKLIVKPNAVNGELSEDDIQLFPLLRNLTLVAGINWPSRVADYRDNMAKQTQINLLSSMAI train_WT_idx001611 train +nadh N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MARGVSYVSAAQLVPMLRDPRIAVVDVRDEERIYDAHIAGSHHYASDSFGERLPELAQATKGKETLVFHCALSKVRGPSCAQMYLDYLSEADEDSDVKNIMVLERGFNGWELSGRPVCRCKDAPCKGVCS train_WT_idx001612 train +nadh CC(C)[C@@H](N=C(O)[C@H](CS)N=C(O)CCC[C@H](N)C(=O)O)C(=O)O MGSVPVPVANVPRIDVSPLFGDDKEKKLEVARAIDAASRDTGFFYAVNHGVDLPWLSRETNKFHMSITDEEKWQLAIRAYNKEHESQIRAGYYLPIPGKKAVESFCYLNPSFSPDHPRIKEPTPMHEVNVWPDEAKHPGFRAFAEKYYWDVFGLSSAVLRGYALALGRDEDFFTRHSRRDTTLSSVVLIRYPYLDPYPEPAIKTADDGTKLSFEWHEDVSLITVLYQSDVQNLQVKTPQGWQDIQADDTGFLINCGSYMAHITDDYYPAPIHRVKWVNEERQSLPFFVNLGWEDTIQPWDPATAKDGAKDAAKDKPAISYGEYLQGGLRGLINKNGQT train_WT_idx001613 train +nadh N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MLTKDLSITFCGVKFPNPFCLSSSPVGNCYEMCAKAYDTGWGGVVFKTIGFFIANEVSPRFDHLVKEDTGFIGFKNMEQIAEHPLEENLAALRRLKEDYPDKVLIASIMGENEQQWEELARLVQEAGADMIECNFSCPQMTSHAMGSDVGQSPELVEKYCRAVKRGSTLPMLAKMTPNIGDMCEVALAAKRGGADGIAAINTVKSITNIDLNQKIGMPIVNGKSSISGYSGKAVKPIALRFIQQMRTHPELRDFPISGIGGIETWEDAAEFLLLGAATLQVTTGIMQYGYRIVEDMASGLSHYLADQGFDSLQEMVGLANNNIVPAEDLDRSYIVYPRINLDKCVGCGRCYISCYDGGHQAMEWSEKTRTPHCNTEKCVGCLLCGHVCPVGCIELGEVKFKKGEKEHPVTL train_WT_idx001614 train +nadh N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MPQQNYLDELTPAFTSLLAIKEASRCLLCHDAPCSQACPAQTDPGKFIRSIYFRNFKGAAETIRENNALGAVCARVCPTEKLCQSGCTRAGVDAPIDIGRLQRFVTDFEQQTGMEIYQPGTKTLGKVAIIGAGPAGLQASVTLTNQGYDVTIYEKEAHPGGWLRNGIPQFRLPQSVLDAEIARIEKMGVTIKCNNEVGNTLTLEQLKAENRAVLVTVGLSSGSGLPLFEHSDVEIAVDFLQRARQAQGDISIPQSALIIGGGDVAMDVASTLKVLGCQAVTCVAREELDEFPASEKEFTSARELGVSIIDGFTPVAVEGNKVTFKHVRLSGELTMAADKIILAVGQHARLDAFAELEPQRNTIKTQNYQTRDPQVFAAGDIVEGDKTVVYAVKTGKEAAEAIHHYLEGACSC train_WT_idx001615 train +nad+ Cc1cnc(O)nc1O MLTKDLSITFCGVKFPNPFCLSSSPVGNCYEMCAKAYDTGWGGVVFKTIGFFIANEVSPRFDHLVKEDTGFIGFKNMEQIAEHPLEENLAALRRLKEDYPDKVLIASIMGENEQQWEELARLVQEAGADMIECNFSCPQMTSHAMGSDVGQSPELVEKYCRAVKRGSTLPMLAKMTPNIGDMCEVALAAKRGGADGIAAINTVKSITNIDLNQKIGMPIVNGKSSISGYSGKAVKPIALRFIQQMRTHPELRDFPISGIGGIETWEDAAEFLLLGAATLQVTTGIMQYGYRIVEDMASGLSHYLADQGFDSLQEMVGLANNNIVPAEDLDRSYIVYPRINLDKCVGCGRCYISCYDGGHQAMEWSEKTRTPHCNTEKCVGCLLCGHVCPVGCIELGEVKFKKGEKEHPVTL train_WT_idx001616 train +nad+ C/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MWVCSTLWRVRTPARQWRGLLPASGCHGPAASSYSASAEPARVRALVYGHHGDPAKVVELKNLELAAVRGSDVRVKMLAAPINPSDINMIQGNYGFLPELPAVGGNEGVAQVVAVGSNVTGLKPGDWVIPANAGLGTWRTEAVFSEEALIQVPSDIPLQSAATLGVNPCTAYRMLMDFEQLQPGDSVIQNASNSGVGQAVIQIAAALGLRTINVVRDRPDIQKLSDRLKSLGAEHVITEEELRRPEMKNFFKDMPQPRLALNCVGGKSSTELLRQLARGGTMVTYGGMAKQPVVASVSLLIFKDLKLRGFWLSQWKKDHSPDQFKELILTLCDLIRRGQLTAPACSQVPLQDYQSALEASMKPFISSKQILTM train_WT_idx001618 train +nad+ CCCCC/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MWVCSTLWRVRTPARQWRGLLPASGCHGPAASSYSASAEPARVRALVYGHHGDPAKVVELKNLELAAVRGSDVRVKMLAAPINPSDINMIQGNYGFLPELPAVGGNEGVAQVVAVGSNVTGLKPGDWVIPANAGLGTWRTEAVFSEEALIQVPSDIPLQSAATLGVNPCTAYRMLMDFEQLQPGDSVIQNASNSGVGQAVIQIAAALGLRTINVVRDRPDIQKLSDRLKSLGAEHVITEEELRRPEMKNFFKDMPQPRLALNCVGGKSSTELLRQLARGGTMVTYGGMAKQPVVASVSLLIFKDLKLRGFWLSQWKKDHSPDQFKELILTLCDLIRRGQLTAPACSQVPLQDYQSALEASMKPFISSKQILTM train_WT_idx001619 train +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MWVCSTLWRVRTPARQWRGLLPASGCHGPAASSYSASAEPARVRALVYGHHGDPAKVVELKNLELAAVRGSDVRVKMLAAPINPSDINMIQGNYGFLPELPAVGGNEGVAQVVAVGSNVTGLKPGDWVIPANAGLGTWRTEAVFSEEALIQVPSDIPLQSAATLGVNPCTAYRMLMDFEQLQPGDSVIQNASNSGVGQAVIQIAAALGLRTINVVRDRPDIQKLSDRLKSLGAEHVITEEELRRPEMKNFFKDMPQPRLALNCVGGKSSTELLRQLARGGTMVTYGGMAKQPVVASVSLLIFKDLKLRGFWLSQWKKDHSPDQFKELILTLCDLIRRGQLTAPACSQVPLQDYQSALEASMKPFISSKQILTM train_WT_idx001620 train +3-acetylpyridine-adenine dinucleotide O=C(O)C(=O)CC1(C(=O)O)C=CC(O)C=C1 MVAELTALRDQIDEVDKALLNLLAKRLELVAEVGEVKSRFGLPIYVPEREASMLASRRAEAEALGVPPDLIEDVLRRVMRESYSSENDKGFKTLCPSLRPVVIVGGGGQMGRLFEKMLTLSGYQVRILEQHDWDRAADIVADAGMVIVSVPIHVTEQVIGKLPPLPKDCILVDLASVKNGPLQAMLVAHDGPVLGLHPMFGPDSGSLAKQVVVWCDGRKPEAYQWFLEQIQVWGARLHRISAVEHDQNMAFIQALRHFATFAYGLHLAEENVQLEQLLALSSPIYRLELAMVGRLFAQDPQLYADIIMSSERNLALIKRYYKRFGEAIELLEQGDKQAFIDSFRKVEHWFGDYAQRFQSESRVLLRQANDNRQ train_WT_idx001622 train +3-acetylpyridine-adenine dinucleotide N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MVAELTALRDQIDEVDKALLNLLAKRLELVAEVGEVKSRFGLPIYVPEREASMLASRRAEAEALGVPPDLIEDVLRRVMRESYSSENDKGFKTLCPSLRPVVIVGGGGQMGRLFEKMLTLSGYQVRILEQHDWDRAADIVADAGMVIVSVPIHVTEQVIGKLPPLPKDCILVDLASVKNGPLQAMLVAHDGPVLGLHPMFGPDSGSLAKQVVVWCDGRKPEAYQWFLEQIQVWGARLHRISAVEHDQNMAFIQALRHFATFAYGLHLAEENVQLEQLLALSSPIYRLELAMVGRLFAQDPQLYADIIMSSERNLALIKRYYKRFGEAIELLEQGDKQAFIDSFRKVEHWFGDYAQRFQSESRVLLRQANDNRQ train_WT_idx001623 train +3-acetylpyridine-adenine dinucleotide O=C(O)[C@@H]1CC(O)=NC(O)=N1 MTENNRLSVKLPGLDLKNPIIPASGCFGFGEEYAKYYDLNKLGSIMVKATTLHPRFGNPTPRVAETASGMLNAIGLQNPGLEVIMAEKLPWLNENFPDLPIIANVAGSEEDDYVAVCAKIGDAPNVKVIELNISCPNVKHGGQAFGTDPDVAAALVKACKAVSKVPLYVKLSPNVTDIVPIAKAVEAAGADGLTMINTLMGVRFDLKTRKPVLANITGGLSGPAIKPVALKLIHQVAQVVDIPIIGMGGVESAQDVLEMYMAGASAVAVGTANFADPFVCPKIIEKLPEVMDQYGIDSLENLIQEVKNSKK train_WT_idx001624 train +3-acetylpyridine-adenine dinucleotide O=C(O)[C@@H]1CC(O)=NC(O)=N1 MPKLQEMMTIVSQREVASNIFEMVLKGELVEEMDLPGQFLHLAVPNASMLLRRPISISSWDKVAKTCTILYRIGDETSGTYEISKLQSGAKIDVMGPLGNGFPVDEVVSTDKILIVGGGIGVPPLYELAKQLEEKNCQMTILLGFASEKVKILEKEFAELKNVSLKIATDDGSYGTKGHVGMLMEEIDFEVDALYTCGAPAMLKAVAKKYEQLERLYISMESRMACGIGACYACVEHDKEDENHALKVCEDGPVFLGKQLLL train_WT_idx001625 train +pyruvate N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MTENNRLSVKLPGLDLKNPIIPASGCFGFGEEYAKYYDLNKLGSIMVKATTLHPRFGNPTPRVAETASGMLNAIGLQNPGLEVIMAEKLPWLNENFPDLPIIANVAGSEEDDYVAVCAKIGDAPNVKVIELNISCPNVKHGGQAFGTDPDVAAALVKACKAVSKVPLYVKLSPNVTDIVPIAKAVEAAGADGLTMINTLMGVRFDLKTRKPVLANITGGLSGPAIKPVALKLIHQVAQVVDIPIIGMGGVESAQDVLEMYMAGASAVAVGTANFADPFVCPKIIEKLPEVMDQYGIDSLENLIQEVKNSKK train_WT_idx001626 train +pyruvate OC1C=CC=CC1O MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEATKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAVEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY train_WT_idx001628 train +pyruvate O[C@@H]1C=CC=C[C@H]1O MALRWGIVSAGLISSDFTTMLRMLPRSEHQVVAVAARDLSRAKEFAKKHDIPKAYGSYEELAKDPDVEVAYIGTQHPQHKAAVLLCLTAGKAVLCEKPMGVNAAEVREMVAEARSRGLFFMEAIWTRFFPAVEALRSVLAQGTLGDLRVVRAEFGKNLTHVHRATDWAQAGGGLLDLGIYCLQFISMVFGGQKPEKISAVGRRHETGVDDTVTVILQYPGGVHGSFTCSISAQLSNTVSVSGTKGMAQLLDPCWSPTELVVKGEHKEFPLPPAPGKEFNFTNGMGMSYEAKHVRECLQKGLKESPVIPLVESELLADILEEVRKAIGITFPQDKH train_WT_idx001629 train +nadh O[C@@H]1C=CC=C[C@H]1O MALRWGIVSVGLISSDFTAVLQTLPRSEHQVVAVAARDLSRAKEFAQKHDIPKAYGSYEELAKDPNVEVAYVGTQHPQHKAAVMLCLAAGKAVLCEKPMGVNAAEVREMVTEARSRGLFLMEAIWTRFFPASEALRSVLAQGTLGDLRVARAEFGKNLTHVPRAVDWAQAGGALLDLGIYCVQFISMVFGGQKPEKISVMGRRHETGVDDTVTVLLQYPGEVHGSFTCSITAQLSNTASVSGTKGMAQLLNPCWCPTELVVKGEHKEFLLPPVPKNCNFDNGAGMSYEAKHVRECLRKGLKESPVIPLVESELLADILEEVRRAIGVTFPQDKH train_WT_idx001630 train +nadh N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MALRWGIVSVGLISSDFTAVLQTLPRSEHQVVAVAARDLSRAKEFAQKHDIPKAYGSYEELAKDPNVEVAYVGTQHPQHKAAVMLCLAAGKAVLCEKPMGVNAAEVREMVTEARSRGLFLMEAIWTRFFPASEALRSVLAQGTLGDLRVARAEFGKNLTHVPRAVDWAQAGGALLDLGIYCVQFISMVFGGQKPEKISVMGRRHETGVDDTVTVLLQYPGEVHGSFTCSITAQLSNTASVSGTKGMAQLLNPCWCPTELVVKGEHKEFLLPPVPKNCNFDNGAGMSYEAKHVRECLRKGLKESPVIPLVESELLADILEEVRRAIGVTFPQDKH train_WT_idx001631 train +nadh O=C(CO)CO MALRWGIVSVGLISSDFTAVLQTLPRSEHQVVAVAARDLSRAKEFAQKHDIPKAYGSYEELAKDPNVEVAYVGTQHPQHKAAVMLCLAAGKAVLCEKPMGVNAAEVREMVTEARSRGLFLMEAIWTRFFPASEALRSVLAQGTLGDLRVARAEFGKNLTHVPRAVDWAQAGGALLDLGIYCVQFISMVFGGQKPEKISVMGRRHETGVDDTVTVLLQYPGEVHGSFTCSITAQLSNTASVSGTKGMAQLLNPCWCPTELVVKGEHKEFLLPPVPKNCNFDNGAGMSYEAKHVRECLRKGLKESPVIPLVESELLADILEEVRRAIGVTFPQDKH train_WT_idx001632 train +nadh CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@@H]1O MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAHVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY train_WT_idx001633 train +nadh N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MNLSTANHHIPLNDGNSIPIIGLGTYSDPRPVPGKTFIAVKTAIDEGYRHIDGAYVYRNEHEVGEAIREKVAEGKVKREEIFYCGKLWSTDHDPEMVRPALERTLQTLKLDYIDLYIIEMPMAFKPGEEFYPKDENGRVIYHKSNLCATWEALEACKDAGLVKSLGVSNFNRRQLEVILNKPGLKYKPVTNQVECHPYFTQTKLLEVSASSMTSFIVAYSPLGTCRNPLWVNVSSPPLLKDELLTSLGKKYNKTQAQIVLRFDIQRGLVVIPKSTTPERIKENFQIFDFSLTKEEMKDIEALNKNVRFVEMLMWSDHPEYPFHDEY train_WT_idx001634 train +nadh C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 MNLSTANHHIPLNDGNSIPIIGLGTYSDPRPVPGKTFIAVKTAIDEGYRHIDGAYVYRNEHEVGEAIREKVAEGKVKREEIFYCGKLWSTDHDPEMVRPALERTLQTLKLDYIDLYIIEMPMAFKPGEEFYPKDENGRVIYHKSNLCATWEALEACKDAGLVKSLGVSNFNRRQLEVILNKPGLKYKPVTNQVECHPYFTQTKLLEVSASSMTSFIVAYSPLGTCRNPLWVNVSSPPLLKDELLTSLGKKYNKTQAQIVLRFDIQRGLVVIPKSTTPERIKENFQIFDFSLTKEEMKDIEALNKNVRFVEMLMWSDHPEYPFHDEY train_WT_idx001635 train +nadh CCCCCCCCC/C=C\C(=O)SCCN=C(O)CCN=C(O)[C@@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MLNLENKTYVIMGIANKRSIAFGVAKVLDQLGAKLVFTYRKERSRKELEKLLEQLNQPEAHLYQIDVQSDEEVINGFEQIGKDVGNIDGVYHSIAFANMEDLRGRFSETSREGFLLAQDISSYSLTIVAHEAKKLMPEGGSIVATTYLGGEFAVQNYNVMGVAKASLEANVKYLALDLGPDNIRVNAISASPIRTLSAKGVGGFNTILKEIEERAPLKRNVDQVEVGKTAAYLLSDLSSGVTGENIHVDSGFHAIK train_WT_idx001637 train +nadh CCCCCC(=O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O MIIQRVVLNSRPGKNGNPVAENFRVEEFSLPDALNEGQVQVRTLYLSVDPYMRCKMNEDTGTDYLAPWQLAQVADGGGIGVVEESKHQKLTKGDFVTSFYWPWQTKAILDGNGLEKVDPQLVDGHLSYFLGAIGMPGLTSLIGVQEKGHISAGSNQTMVVSGAAGACGSLAGQIGHLLGCSRVVGICGTQEKCLFLTSELGFDAAVNYKTGNVAEQLREACPGGVDVYFDNVGGDISNAVISQMNENSHIILCGQISQYSNDVPYPPPLPPAVEAIRKERNITRERFTVLNYKDKFEPGILQLSQWFKEGKLKVKETMAKGLENMGVAFQSMMTGGNVGKQIVCISEDSSL train_WT_idx001638 train +nadh N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MIIQRVVLNSRPGKNGNPVAENFRVEEFSLPDALNEGQVQVRTLYLSVDPYMRCKMNEDTGTDYLAPWQLAQVADGGGIGVVEESKHQKLTKGDFVTSFYWPWQTKAILDGNGLEKVDPQLVDGHLSYFLGAIGMPGLTSLIGVQEKGHISAGSNQTMVVSGAAGACGSLAGQIGHLLGCSRVVGICGTQEKCLFLTSELGFDAAVNYKTGNVAEQLREACPGGVDVYFDNVGGDISNAVISQMNENSHIILCGQISQYSNDVPYPPPLPPAVEAIRKERNITRERFTVLNYKDKFEPGILQLSQWFKEGKLKVKETMAKGLENMGVAFQSMMTGGNVGKQIVCISEDSSL train_WT_idx001639 train +nadh N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MTSNERILQPFTLPNGTELKNRLLMAPMTTCTGYFDGTVTSELVEYYRARAGSIGTIIVECCFIDDYGLAFPGAIGIDNDEKIAGLAKIAEAIKAQGSKAILQIYHGGRMVDPQLIGGRQPVAPSAIAAPREGAAMPRALSGEEVEGMIAKFGDGVRRAILAGFDGVEIHGANTYLIQQFYSPNSNQRDDEWGGSRDNRARFPLAVLDITHKMARQYADDAFIIGYRFSPEEMEVPGIRFDDTMYLLEKLAARGVDYLHFSVGATLRPSIVDTSDPTPLIEKYCAMRSETLAQVPVMGVGGVVNVADAELGLDHGYDLIAVGRACIAYPDWAARIAAGEELELFIDSTQREALHIPEPLWRFSLVEAMIRDMSMGDAKFKPGMFVETVQDDANELVINVSLENDHIADIELAASPVQTVEFTTSFEEIRERILTANTPHVDAISGATSQSEAVKKAVAKAMLKSSKALAAEEGGNDAAPKSYDVVVVGSGGAGLAAAIQAHDEGASVLIVEKMPTIGGNTIKASAGMNAAETRFQRVKGIQDSKELFYQETLKGGHNKNNPQLLRRFVENAPQAIEWLADRGIMLNDITTTGGMSIDRTHRPRDGSAVGGYLISGLVRNITKRGIDVLLDTSVEEILMSGDEVSGVRLVNDEKEVIEVQTKSIVVATGGFSANSAMVVKYRPDLDGFVTTNHKGATGSGIALLERIGAGTVDMGEIQIHPTVEQQTSYLISESIRGGGAILVNQQGNRFFNEMETRDKVSAAIIALPEHYAYIVFDEHVRAKNKAADEYIAKGFVTSASSPRELAEKLGMDYHAFLATLECYNGAVEKQHDEQFGRTTALRAPINEGPFHAIRIAPGVHHTMGGVTINTDGEVLNVDQQPIRGAYAAGEVVGGIHGGNRIGGNAVADIIIFGTLAGHQAAKRARG train_WT_idx001640 train +nadh CCCCCC(O)/C=C/C=O MTATNKQVILKDYVSGFPTESDFDFTTTTVELRVPEGTNSVLVKNLYLSCDPYMRIRMGKPDPSTAALAQAYTPGQPIQGYGVSRIIESGHPDYKKGDLLWGIVAWEEYSVITPMTHAHFKIQHTDVPLSYYTGLLGMPGMTAYAGFYEVCSPKEGETVYVSAASGAVGQLVGQLAKMMGCYVVGSAGSKEKVDLLKTKFGFDDAFNYKEESDLTAALKRCFPNGIDIYFENVGGKMLDAVLVNMNMHGRIAVCGMISQYNLENQEGVHNLSNIIYKRIRIQGFVVSDFYDKYSKFLEFVLPHIREGKITYVEDVADGLEKAPEALVGLFHGKNVGKQVVVVARE train_WT_idx001641 train +nadh N[C@@H](CC1(C(=O)O)C=CC(O)C=C1)C(=O)[O-] MAETLITKPPLSLSFTSLSSMLPSLSLSTANRHLSVTDTIPLPNSNSNATPPLRIAIIGFGNYGQFLAETLISQGHILFAHSRSDHSSAARRLGVSYFTDLHDLCERHPDVVLLCTSILSIENILKTLPFQRLRRNTLFVDVLSVKEFAKTLLLQYLPEDFDILCTHPMFGPQSVSSNHGWRGLRFVYDKVRIGEERLRVSRCESFLEIFVREGCEMVEMSVTDHDKFAAESQFITHTLGRLLGMLKLISTPINTKGYEALLDLAENICGDSFDLYYGLFVYNNNSLEVLERIDLAFEALRKELFSRLHGVVRKQSFEGEAKKVHVFPNCGENDASLDMMRSEDVVVKYEYNSQVSGSVNDGSRLKIGIVGFGNFGQFLGKTMVKQGHTVLAYSRSDYTDEAAKLGVSYFSDLDDLFEEHPEVIILCTSILSTEKVLESLPFQRLKRSTLFVDVLSVKEFPRNLFLQTLPQDFDILCTHPMFGPESGKNGWNNLAFVFDKVRIGMDDRRKSRCNSFLDIFAREGCRMVEMSCAEHDWHAAGSQFITHTVGRLLEKLSLESTPIDTKGYETLLKLVENTAGDSFDLYYGLFLYNPNAMEQLERFHVAFESLKTQLFGRLHSQHSHELAKSSSPKTTKLLTS train_WT_idx001643 train +nadh N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAETLITKPPLSLSFTSLSSMLPSLSLSTANRHLSVTDTIPLPNSNSNATPPLRIAIIGFGNYGQFLAETLISQGHILFAHSRSDHSSAARRLGVSYFTDLHDLCERHPDVVLLCTSILSIENILKTLPFQRLRRNTLFVDVLSVKEFAKTLLLQYLPEDFDILCTHPMFGPQSVSSNHGWRGLRFVYDKVRIGEERLRVSRCESFLEIFVREGCEMVEMSVTDHDKFAAESQFITHTLGRLLGMLKLISTPINTKGYEALLDLAENICGDSFDLYYGLFVYNNNSLEVLERIDLAFEALRKELFSRLHGVVRKQSFEGEAKKVHVFPNCGENDASLDMMRSEDVVVKYEYNSQVSGSVNDGSRLKIGIVGFGNFGQFLGKTMVKQGHTVLAYSRSDYTDEAAKLGVSYFSDLDDLFEEHPEVIILCTSILSTEKVLESLPFQRLKRSTLFVDVLSVKEFPRNLFLQTLPQDFDILCTHPMFGPESGKNGWNNLAFVFDKVRIGMDDRRKSRCNSFLDIFAREGCRMVEMSCAEHDWHAAGSQFITHTVGRLLEKLSLESTPIDTKGYETLLKLVENTAGDSFDLYYGLFLYNPNAMEQLERFHVAFESLKTQLFGRLHSQHSHELAKSSSPKTTKLLTS train_WT_idx001644 train +nadh N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MNKISQRLLFLFLHFYTIVCFIQNNTQKTFHNVLHNEQIRGKEKAFYRKEKRENIFIGNKMKHLNNMNNTHNNNHYMEKEEQDASNIYKIKEENKNEDICFIAGIGDTNGYGWGIAKELSKRNVKIIFGIWPPVYNIFMKNYKNGKFDNDMIIDKDKKMNILDMLPFDASFDTANDIDEETKNNKRYNMLQNYTIEDVANLIHQKYGKINMLVHSLANAKEVQKDLLNTSRKGYLDALSKSSYSLISLCKYFVNIMKPQSSIISLTYHASQKVVPGYGGGMSSAKAALESDTRVLAYHLGRNYNIRINTISAGPLKSRAATAINKLNNTYENNTNQNKNRNSHDVHNIMNNSGEKEEKKNSASQNYTFIDYAIEYSEKYAPLRQKLLSTDIGSVASFLLSRESRAITGQTIYVDNGLNIMFLPDDIYRNENE train_WT_idx001647 train +nadh C/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MGFLSGKRILVTGVASKLSIAYGIAQAMHREGAELAFTYQNDKLKGRVEEFAAQLGSDIVLQCDVAEDASIDTMFAELGKVWPKFDGFVHSIGFAPGDQLDGDYVNAVTREGFKIAHDISSYSFVAMAKACRSMLNPGSALLTLSYLGAERAIPNYNVMGLAKASLEANVRYMANAMGPEGVRVNAISAGPIRTLAASGIKDFRKMLAHCEAVTPIRRTVTIEDVGNSAAFLCSDLSAGISGEVVHVDGGFSIAAMNELELK train_WT_idx001648 train +pyruvate C=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MRIYVCVKQVPDTSGKVAVNPDGTLNRASMAAIINPDDMSAIEQALKLKDETGCQVTALTMGPPPAEGMLREIIAMGADDGVLISAREFGGSDTFATSQIISAAIHKLGLSNEDMIFCGRQAIDGDTAQVGPQIAEKLSIPQVTYGAGIKKSGDLVLVKRMLEDGYMMIEVETPCLITCIQDKAVKPRYMTLNGIMECYSKPLLVLDYEALKDEPLIELDTIGLKGSPTNIFKSFTPPQKGVGVMLQGTDKEKVEDLVDKLMQKHVI train_WT_idx001649 train +pyruvate C=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MAFNSADINSFRDIWVFCEQREGKLINTDFELISEGRKLADERGSKLVGILLGHEVEEIAKELGGYGADKVIVCDHPELKFYTTDAYAKVLCDVVMEEKPEVILIGATNIGRDLGPRCAARLHTGLTADCTHLDIDMNKYVDFLSTSSTLDISSMTFPMEDTNLKMTRPAFGGHLMATIICPRFRPCMSTVRPGVMKKAEFSQEMAQACQVVTRHVNLSDEDLKTKVINIVKETKKIVDLIGAEIIVSVGRGISKDVQGGIALAEKLADAFGNGVVGGSRAVIDSGWLPADHQVGQTGKTVHPKVYVALGISGAIQHKAGMQDSELIIAVNKDETAPIFDCADYGITGDLFKIVPMMIDAIKEGKNA train_WT_idx001650 train +2-oxoglutarate C=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MFLLKIKKERMKRMDFSLTREQEMLKKLARQFAEIELEPVAEEIDREHVFPAENFKKMAEIGLTGIGIPKEFGGSGGGTLEKVIAVSEFGKKCMASASILSIHLIAPQAIYKYGTKEQKETYLPRLTKGGELGAFALTEPNAGSDAGAVKTTAILDSQTNEYVLNGTKCFISGGGRAGVLVIFALTEPKKGLKGMSAIIVEKGTPGFSIGKVESKMGIAGSETAELIFEDCRVPAANLLGKEGKGFKIAMEALDGARIGVGAQAIGIAEGAIDLSVKYVHERIQFGKPIANLQGIQWYIADMATKTAAARALVEFAAYLEDAGKPFTKESAMCKLNASENARFVTNLALQIHGGYGYMKDYPLERMYRDAKITEIYEGTSEIHKVVIAREVMKR train_WT_idx001651 train +2-oxoadipate CCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MRIYVCVKQVPDTSGKVAVNPDGTLNRASMAAIINPDDMSAIEQALKLKDETGCQVTALTMGPPPAEGMLREIIAMGADDGVLISAREFGGSDTFATSQIISAAIHKLGLSNEDMIFCGRQAIDGDTAQVGPQIAEKLSIPQVTYGAGIKKSGDLVLVKRMLEDGYMMIEVETPCLITCIQDKAVKPRYMTLNGIMECYSKPLLVLDYEALKDEPLIELDTIGLKGSPTNIFKSFTPPQKGVGVMLQGTDKEKVEDLVDKLMQKHVI train_WT_idx001652 train +pyruvate CCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MAFNSADINSFRDIWVFCEQREGKLINTDFELISEGRKLADERGSKLVGILLGHEVEEIAKELGGYGADKVIVCDHPELKFYTTDAYAKVLCDVVMEEKPEVILIGATNIGRDLGPRCAARLHTGLTADCTHLDIDMNKYVDFLSTSSTLDISSMTFPMEDTNLKMTRPAFGGHLMATIICPRFRPCMSTVRPGVMKKAEFSQEMAQACQVVTRHVNLSDEDLKTKVINIVKETKKIVDLIGAEIIVSVGRGISKDVQGGIALAEKLADAFGNGVVGGSRAVIDSGWLPADHQVGQTGKTVHPKVYVALGISGAIQHKAGMQDSELIIAVNKDETAPIFDCADYGITGDLFKIVPMMIDAIKEGKNA train_WT_idx001653 train +pyruvate CCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MFLLKIKKERMKRMDFSLTREQEMLKKLARQFAEIELEPVAEEIDREHVFPAENFKKMAEIGLTGIGIPKEFGGSGGGTLEKVIAVSEFGKKCMASASILSIHLIAPQAIYKYGTKEQKETYLPRLTKGGELGAFALTEPNAGSDAGAVKTTAILDSQTNEYVLNGTKCFISGGGRAGVLVIFALTEPKKGLKGMSAIIVEKGTPGFSIGKVESKMGIAGSETAELIFEDCRVPAANLLGKEGKGFKIAMEALDGARIGVGAQAIGIAEGAIDLSVKYVHERIQFGKPIANLQGIQWYIADMATKTAAARALVEFAAYLEDAGKPFTKESAMCKLNASENARFVTNLALQIHGGYGYMKDYPLERMYRDAKITEIYEGTSEIHKVVIAREVMKR train_WT_idx001654 train +co2+ [Fe+3].c1cc[cH-]c1.c1cc[cH-]c1 MAFNSADINSFRDIWVFCEQREGKLINTDFELISEGRKLADERGSKLVGILLGHEVEEIAKELGGYGADKVIVCDHPELKFYTTDAYAKVLCDVVMEEKPEVILIGATNIGRDLGPRCAARLHTGLTADCTHLDIDMNKYVDFLSTSSTLDISSMTFPMEDTNLKMTRPAFGGHLMATIICPRFRPCMSTVRPGVMKKAEFSQEMAQACQVVTRHVNLSDEDLKTKVINIVKETKKIVDLIGAEIIVSVGRGISKDVQGGIALAEKLADAFGNGVVGGSRAVIDSGWLPADHQVGQTGKTVHPKVYVALGISGAIQHKAGMQDSELIIAVNKDETAPIFDCADYGITGDLFKIVPMMIDAIKEGKNA train_WT_idx001656 train +pyruvate C=C(O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)[C@@H]1N=C(C)O)C(=O)O MNHSLKPWNTFGIDHNAQHIVCAEDEQQLLNAWQYATAEGQPVLILGEGSNVLFLEDYRGTVIINRIKGIEIHDEPDAWYLHVGAGENWHRLVKYTLQEGMPGLENLALIPGCVGSSPIQNIGAYGVELQRVCAYVDSVELATGKQVRLTAKECRFGYRDSIFKHEYQDRFAIVAVGLRLPKEWQPVLTYGDLTRLDPTTVTPQQVFNAVCHMRTTKLPDPKVNGNAGSFFKNPVVSAETAKALLSQFPTAPNYPQADGSVKLAAGWLIDQCQLKGMQIGGAAVHRQQALVLINEDNAKSEDVVQLAHHVRQKVGEKFNVWLEPEVRFIGASGEVSAVETIS train_WT_idx001659 train +pyruvate [Rb+] MNHSLKPWNTFGIDHNAQHIVCAEDEQQLLNAWQYATAEGQPVLILGEGSNVLFLEDYRGTVIINRIKGIEIHDEPDAWYLHVGAGENWHRLVKYTLQEGMPGLENLALIPGCVGSSPIQNIGAYGVELQRVCAYVDSVELATGKQVRLTAKECRFGYRDSIFKHEYQDRFAIVAVGLRLPKEWQPVLTYGDLTRLDPTTVTPQQVFNAVCHMRTTKLPDPKVNGNAGSFFKNPVVSAETAKALLSQFPTAPNYPQADGSVKLAAGWLIDQCQLKGMQIGGAAVHRQQALVLINEDNAKSEDVVQLAHHVRQKVGEKFNVWLEPEVRFIGASGEVSAVETIS train_WT_idx001660 train +pyruvate [Na+] MNHSLKPWNTFGIDHNAQHIVCAEDEQQLLNAWQYATAEGQPVLILGEGSNVLFLEDYRGTVIINRIKGIEIHDEPDAWYLHVGAGENWHRLVKYTLQEGMPGLENLALIPGCVGSSPIQNIGAYGVELQRVCAYVDSVELATGKQVRLTAKECRFGYRDSIFKHEYQDRFAIVAVGLRLPKEWQPVLTYGDLTRLDPTTVTPQQVFNAVCHMRTTKLPDPKVNGNAGSFFKNPVVSAETAKALLSQFPTAPNYPQADGSVKLAAGWLIDQCQLKGMQIGGAAVHRQQALVLINEDNAKSEDVVQLAHHVRQKVGEKFNVWLEPEVRFIGASGEVSAVETIS train_WT_idx001661 train +pyruvate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MNHSLKPWNTFGIDHNAQHIVCAEDEQQLLNAWQYATAEGQPVLILGEGSNVLFLEDYRGTVIINRIKGIEIHDEPDAWYLHVGAGENWHRLVKYTLQEGMPGLENLALIPGCVGSSPIQNIGAYGVELQRVCAYVDSVELATGKQVRLTAKECRFGYRDSIFKHEYQDRFAIVAVGLRLPKEWQPVLTYGDLTRLDPTTVTPQQVFNAVCHMRTTKLPDPKVNGNAGSFFKNPVVSAETAKALLSQFPTAPNYPQADGSVKLAAGWLIDQCQLKGMQIGGAAVHRQQALVLINEDNAKSEDVVQLAHHVRQKVGEKFNVWLEPEVRFIGASGEVSAVETIS train_WT_idx001662 train +pyruvate O=C1O[C@H]([C@@H](O)CO)[C@H](O)[C@@H]1O MLRSLLLRRSVGHSLGTLSPSSSTIRSSFSPHRTLCTTGQTLTPPPPPPPRPPPPPPATASEAQFRKYAGYAALAIFSGVATYFSFPFPENAKHKKAQIFRYAPLPEDLHTVSNWSGTHEVQTRNFNQPENLADLEALVKESHEKKLRIRPVGSGLSPNGIGLSRSGMVNLALMDKVLEVDKEKKRVTVQAGIRVQQLVDAIKDYGLTLQNFASIREQQIGGIIQVGAHGTGARLPPIDEQVISMKLVTPAKGTIELSREKDPELFHLARCGLGGLGVVAEVTLQCVARHELVEHTYVSNLQEIKKNHKKLLSANKHVKYLYIPYTDTVVVVTCNPVSKWSGPPKDKPKYTTDEAVQHVRDLYRESIVKYRVQDSGKKSPDSSEPDIQELSFTELRDKLLALDPLNDVHVAKVNQAEAEFWKKSEGYRVGWSDEILGFDCGGQQWVSESCFPAGTLANPSMKDLEYIEELKKLIEKEAIPAPAPIEQRWTARSKSPISPAFSTSEDDIFSWVGIIMYLPTADPRQRKDITDEFFHYRHLTQKQLWDQFSAYEHWAKIEIPKDKEELEALQARIRKRFPVDAYNKARRELDPNRILSNNMVEKLFPVSTTA train_WT_idx001663 train +pyruvate O=C1O[C@H]([C@@H](O)CO)[C@@H](O)[C@@H]1O MLRSLLLRRSVGHSLGTLSPSSSTIRSSFSPHRTLCTTGQTLTPPPPPPPRPPPPPPATASEAQFRKYAGYAALAIFSGVATYFSFPFPENAKHKKAQIFRYAPLPEDLHTVSNWSGTHEVQTRNFNQPENLADLEALVKESHEKKLRIRPVGSGLSPNGIGLSRSGMVNLALMDKVLEVDKEKKRVTVQAGIRVQQLVDAIKDYGLTLQNFASIREQQIGGIIQVGAHGTGARLPPIDEQVISMKLVTPAKGTIELSREKDPELFHLARCGLGGLGVVAEVTLQCVARHELVEHTYVSNLQEIKKNHKKLLSANKHVKYLYIPYTDTVVVVTCNPVSKWSGPPKDKPKYTTDEAVQHVRDLYRESIVKYRVQDSGKKSPDSSEPDIQELSFTELRDKLLALDPLNDVHVAKVNQAEAEFWKKSEGYRVGWSDEILGFDCGGQQWVSESCFPAGTLANPSMKDLEYIEELKKLIEKEAIPAPAPIEQRWTARSKSPISPAFSTSEDDIFSWVGIIMYLPTADPRQRKDITDEFFHYRHLTQKQLWDQFSAYEHWAKIEIPKDKEELEALQARIRKRFPVDAYNKARRELDPNRILSNNMVEKLFPVSTTA train_WT_idx001664 train +pyruvate C=Cc1c2[nH]c(c1C)Cc1[nH]c(c(CCC(=O)O)c1C)Cc1[nH]c(c(C)c1CCC(=O)O)Cc1[nH]c(c(C)c1C=C)C2 MHHMPRTTGMNVAVVGGGISGLAVAHHLRSRGTDAVLLESSARLGGAVGTHALAGYLVEQGPNSFLDREPATRALAAALNLEGRIRAADPAAKRRYVYTRGRLRSVPASPPAFLASDILPLGARLRVAGELFSRRAPEGVDESLAAFGRRHLGHRATQVLLDAVQTGIYAGDVEQLSVAATFPMLVKMEREHRSLILGAIRAQKAQRQAALPAGTAPKLSGALSTFDGGLQVLIDALAASLGDAAHVGARVEGLAREDGGWRLIIEEHGRRAELSVAQVVLAAPAHATAKLLRPLDDALAALVAGIAYAPIAVVHLGFDAGTLPAPDGFGFLVPAEEQRRMLGAIHASTTFPFRAEGGRVLYSCMVGGARQPGLVEQDEDALAALAREELKALAGVTARPSFTRVFRWPLGIPQYNLGHLERVAAIDAALQRLPGLHLIGNAYKGVGLNDCIRNAAQLADALVAGNTSHAP train_WT_idx001666 train +pyruvate C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4\N=C(O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)N=C1O MTDWSRRRFLQTGAALGIAGTLPQTTTEVSAASPTLEKFVQPLPIPSVREPDGQRDGADAYEIAVTEFTQQLHPDLPETTVWGFDGSYPGPTIEADAGSPVHVRFDNSGLPSEHLFPVDDRLGGTTAENHPGYDGPVPEVRTVTHFHGLELDPANDGQSDMWTSPGGVEGPRFDSAWQELPMEQGRTTSTYHDHTLGITRLNAYAGLLGLYSITTDAERELGLPSGDYDIPLLLQDKEFNDDGSLHYPEEFVSAFLGDTAVVNGAVWPYVEVEPRRYRFRILNGANHRSFDLQLESESGSGVPTMYQFAPGHGFLESVVPIGPNGDLDSLLLTPFERGELVVDFSDHAGETLTLANGADMGPELTDLVEFRVSDPSTPPEDASADPTSLSLPTPASYDESDARVTREMTLGTEVRNGLITHTLNGHVFGDEDAPVYPQLGATEIWELQNESGGRHPIHLHLVTFRVIGRGPDGTQPPDPNELGPKDTVRVDPGERVRILVTFEGYTGQFPWHCHMLEHEDNKMMIPFVVENPVADYANEENVVDATGLTDAVGDWRNETLETEVLLEVIDQWRSGDEVA train_WT_idx001667 train +nadh O=C([O-])/C=C/C(=O)[O-] MKKMNLAVCIATLMGTAGLMGTAVAADNLAEFHVQNQECDSCHTPDGELSNDSLTYENTQCVSCHGTLAEVAETTKHEHYNAHASHFPGEVACTSCHSAHEKSMVYCDSCHSFDFNMPYAKKWLRDEPTIAELAKDKSERQAALASAPHDTVDVVVVGSGGAGFSAAISATDSGAKVILIEKEPVIGGNAKLAAGGMNAAWTDQQKAKKITDSPELMFEDTMKGGQNINDPALVKVLSSHSKDSVDWMTAMGADLTDVGMMGGASVNRAHRPTGGAGVGAHVVQVLYDNAVKRNIDLRMNTRGIEVLKDDKGTVKGILVKGMYKGYYWVKADAVILATGGFAKNNERVAKLDPSLKGFISTNQPGAVGDGLDVAENAGGALKDMQYIQAHPTLSVKGGVMVTEAVRGNGAILVNREGKRFVNEITTRDKASAAILAQTGKSAYLIFDDSVRKSLSKIDKYIGLGVAPTADSLVKLGKMEGIDGKALTETVARYNSLVSSGKDTDFERPNLPRALNEGNYYAIEVTPGVHHTMGGVMIDTKAEVMNAKKQVIPGLYGAGEVTGGVHGANRLGGNAISDIITFGRLAGEEAAKYSKKN train_WT_idx001668 train +nadh O=C([O-])CCC(=O)[O-] MKKMNLAVCIATLMGTAGLMGTAVAADNLAEFHVQNQECDSCHTPDGELSNDSLTYENTQCVSCHGTLAEVAETTKHEHYNAHASHFPGEVACTSCHSAHEKSMVYCDSCHSFDFNMPYAKKWLRDEPTIAELAKDKSERQAALASAPHDTVDVVVVGSGGAGFSAAISATDSGAKVILIEKEPVIGGNAKLAAGGMNAAWTDQQKAKKITDSPELMFEDTMKGGQNINDPALVKVLSSHSKDSVDWMTAMGADLTDVGMMGGASVNRAHRPTGGAGVGAHVVQVLYDNAVKRNIDLRMNTRGIEVLKDDKGTVKGILVKGMYKGYYWVKADAVILATGGFAKNNERVAKLDPSLKGFISTNQPGAVGDGLDVAENAGGALKDMQYIQAHPTLSVKGGVMVTEAVRGNGAILVNREGKRFVNEITTRDKASAAILAQTGKSAYLIFDDSVRKSLSKIDKYIGLGVAPTADSLVKLGKMEGIDGKALTETVARYNSLVSSGKDTDFERPNLPRALNEGNYYAIEVTPGVHHTMGGVMIDTKAEVMNAKKQVIPGLYGAGEVTGGVHGANRLGGNAISDIITFGRLAGEEAAKYSKKN train_WT_idx001669 train +nadh O=C([O-])CCC(=O)[O-] MQTFQADLAIVGAGGAGLRAAIAAAQANPNAKIALISKVYPMRSHTVAAEGGSAAVAQDHDSFEYHFHDTVAGGDWLCEQDVVDYFVHHCPTEMTQLELWGCPWSRRPDGSVNVRRFGGMKIERTWFAADKTGFHMLHTLFQTSLQFPQIQRFDEHFVLDILVDDGHVRGLVAMNMMEGTLVQIRANAVVMATGGAGRVYRYNTNGGIVTGDGMGMALSHGVPLRDMEFVQYHPTGLPGSGILMTEGCRGEGGILVNKNGYRYLQDYGMGPETPLGEPKNKYMELGPRDKVSQAFWHEWRKGNTISTPRGDVVYLDLRHLGEKKLHERLPFICELAKAYVGVDPVKEPIPVRPTAHYTMGGIETDQNCETRIKGLFAVGECSSVGLHGANRLGSNSLAELVVFGRLAGEQATERAATAGNGNEAAIEAQAAGVEQRLKDLVNQDGGENWAKIRDEMGLAMEEGCGIYRTPELMQKTIDKLAELQERFKRVRITDTSSVFNTDLLYTIELGHGLNVAECMAHSAMARKESRGAHQRLDEGCTERDDVNFLKHTLAFRDADGTTRLEYSDVKITTLPPAKRVYGGEADAADKAEAANKKEKANG train_WT_idx001670 train +nadh O=C([O-])/C=C/C(=O)[O-] ADNLAEFHVQNQECDSCHTPDGELSNDSLTYENTQCVSCHGTLEEVAETTKHEHYNAHASHFPGEVACTSCHSAHEKSMVYCDSCHSFDFNMPYAKKWQRDEPTIAELAKDKSERQAALASAPHDTVDVVVVGSGGAGFSAAISATDSGAKVILIEKEPVIGGNAKLAAGGMNAAWTDQQKAKKITDSPELMFEDTMKGGQNINDPALVKVLSSHSKDSVDWMTAMGADLTDVGMMGGASVNRAHRPTGGAGVGAHVVQVLYDNAVKRNIDLRMNTRGIEVLKDDKGTVKGILVKGMYKGYYWVKADAVILATGGFAKNNERVAKLDPSLKGFISTNQPGAVGDGLDVAENAGGALKDMQYIQAHPTLSVKGGVMVTEAVRGNGAILVNREGKRFVNEITTRDKASAAILAQTGKSAYLIFDDSVRKSLSKIDKYIGLGVAPTADSLVKLGKMEGIDGKALTETVARYNSLVSSGKDTDFERPNLPRALNEGNYYAIEVTPGVHHTMGGVMIDTKAEVMNAKKQVIPGLYGAGEVTGGVHGANRLGGNAISDIITFGRLAGEEAAKYSKKN train_WT_idx001671 train +nad+ O=C([O-])/C=C/C(=O)[O-] MLRGSTSVCRSLELVTQAARYASAATAAAPTGKRIKTFEIYRFNPEEPGAKPKLQKFDVDLDKCGTMVLDALIKIKNEVDPTLTFRRSCREGICGSCAMNIAGENTLACICNIDQNTSKTTKIYPLPHMFVIKDLVPDMNLFYAQYASIQPWLQKKTKINLGEKQQYQSIKEQEKLDGLYECILCACCSASCPSYWWNADKYLGPAVLMQAYRWIIDSRDDSAAERLARMQDGFSAFKCHTIMNCTKTCPKHLNPARAIGEIKMLLTKMKTKPAPLPTPANF train_WT_idx001673 train +3-hydroxypyruvate O=C([O-])/C=C/C(=O)[O-] MLNAARGLAIRLSTRRALSYSGPCCAAKTSNIAEYKVVDHAFDAVVVGAGGAGLRAAMGLSEGGLKTAVITKLFPTRSHTVAAQGGVNAALGNMNPDDWRWHFYDTVKGSDWLGDQDAIHYMTREAVRAVIELENYGMPFSRTADGKIYQRAFGGQSNDFGRGGQAHRTCCVADRTGHSMLHTLYGSSLQYNCQYFIEFFALDLIMDKGACVGVVAMDLEDGTIHRFRSKNTVLATGGYGRAFFSCTSAHTCTGDGTALATRAGIGNSDMEFVQFHPTGIYGAGCLITEGSRGEGGFLVNSKGERFMERYAPNAKDLASRDVVSRAMTVEIMEGRGVGPEKDHIYLQLHHLPVEQLLTRLPGISETAKIFAGVDVAKEPIPVIPTVHYNMGGVPTNYMGQVLKYTRAKGDQLVPGLYAAGEAAAHSVHGANRLGANSLLDLVIFGRACALSILKNTKPGETPPDLPANAGEASIANLDKMRHANGDIPTAELRLQMQKTMQKHAAVFRRGDILAEGVEKMKGLYKDLKHLKTTDRGLVWNSDLIETLELQNLMLNAMQTIVAAENRKESRGAHARDDFPNRIDEYDYSKPLEGQVKKPIDQHWRKHSIIYQEPETGKVTLDYRPVIDKTLDKSETDWVPPKVRSY train_WT_idx001674 train +2-oxobutyrate O=C([O-])/C=C/C(=O)[O-] MLSAVRRAIPLSARILRTSLIQRCAGATSAAVTGAAPPQFDPIAAEKGFKPLHSHGTLFKIERYFAAAMVPLIPAAYFIHGREMDLCLALALTLHVHWGVWGVVNDYGRPFVLGDTLAAAVRVGAYIFTACLLAGLLYFNEHDVGLTRAFEMVWEL train_WT_idx001675 train +phenylpyruvate O=C(O)[C@@H]1CC(O)=NC(O)=N1 MISKLKPQFMFLPKKHILSYCRKDVLNLFEQKFYYTSKRKESNNMKNESLLRLINYNRYYNKIDSNNYYNGGKILSNDRQYIYSPLCEYKKKINDISSYVSVPFKINIRNLGTSNFVNNKKDVLDNDYIYENIKKEKSKHKKIIFLLFVSLFGLYGFFESYNPEFFLYDIFLKFCLKYIDGEICHDLFLLLGKYNILPYDTSNDSIYACTNIKHLDFINPFGVAAGFDKNGVCIDSILKLGFSFIEIGTITPRGQTGNAKPRIFRDVESRSIINSCGFNNMGCDKVTENLILFRKRQEEDKLLSKHIVGVSIGKNKDTVNIVDDLKYCINKIGRYADYIAINVSSPNTPGLRDNQEAGKLKNIILSVKEEIDNLEKNNIMNDESTYNEDNKIVEKKNNFNKNNSHMMKDAKDNFLWFNTTKKKPLVFVKLAPDLNQEQKKEIADVLLETNIDGMIISNTTTQINDIKSFENKKGGVSGAKLKDISTKFICEMYNYTNKQIPIIASGGIFSGLDALEKIEAGASVCQLYSCLVFNGMKSAVQIKRELNHLLYQRGYYNLKEAIGRKHSKS train_WT_idx001676 train +phenylpyruvate O=C(O)[C@@H]1CC(O)=NC(O)=N1 MFRPSIKFKQSTLSIIARRLKSSAQHQPLRSSFVPSPIVFVAGLAVAAVGGYYCLDSRSAIHEYVLCPLIRTFTDAESGHKLGIFFMKYGLSPRLLDDGKNDQSDVLGVQVFGHKLKNPIGLAAGLDKDGEAIESLFNCGFSYVEIGSITPEPQPGNPQPRFFRLPKDDAVINRYGFNSSGHFNVLATLKLRFNKLLNKFGTSHSSEQHPFSNAFQQGKLLGINLGKNKFGDEVNDYVKGVERLGPYADVLVINVSSPNTPGLRDLQSEAKLTNLLTTVVKERNVLGKNLLGNKPPVLVKVAPDLTEPEIESIANSAKEAKVDGIIISNTTIQRPVDRLLTTDKQLINQAGGLSGKPLKPLSLKALRTLRKYTKDSDLVLIGCGGISNGKDALEFGKAGATFIELYTAFAYKGPGLVGKIRDELAEELRKEGKTWEQIIGSDDK train_WT_idx001677 train +l-lactate CC1=CC(=O)c2ccccc2C1=O MDISVEFSGHKLANVLMNASGIHCMTIKEMDELAASQAGAFVAKTATPNPRQGNEEPRYFDTPLGSINSMGLPNLGIDYYLDYQIARQKEFPEELRFLSVSGMNYEENIAILKKVQESEYTGVTEFNLSCPNLPGKPQIAYDFELTEKLLTEVFQFFTKPLGVKLPPFFDIAHFDAMAEILNKFPLVYVNSINSIGNGLYIDSDKEEVVIKPKGGFGGLGGEYVKPTALANVRAFAQRLKPEIKIIGTGGITCGKDVFEHLLCGATLVQVGTQLHQEGPQVFERLAKELQEIMAAKGYESIEEFRGKLKEM train_WT_idx001678 train +l-lactate O=C(O)c1cc([O-])nc(O)n1 MDISVEFSGHKLANVLMNASGIHCMTIKEMDELAASQAGAFVAKTATPNPRQGNEEPRYFDTPLGSINSMGLPNLGIDYYLDYQIARQKEFPEELRFLSVSGMNYEENIAILKKVQESEYTGVTEFNLSCPNLPGKPQIAYDFELTEKLLTEVFQFFTKPLGVKLPPFFDIAHFDAMAEILNKFPLVYVNSINSIGNGLYIDSDKEEVVIKPKGGFGGLGGEYVKPTALANVRAFAQRLKPEIKIIGTGGITCGKDVFEHLLCGATLVQVGTQLHQEGPQVFERLAKELQEIMAAKGYESIEEFRGKLKEM train_WT_idx001679 train +l-lactate O=C(O)[C@@H]1CC(O)=NC(O)=N1 MAWRQLKKRAQDAMVILGGGGLLFASYLTATGDEHFYAELLMPSLQRLLDPETAHRLAVRFTSLGLLPRTTFQDSDMLEVRVLGHKFRNPVGIAAGFDKHGEAVDGLYKMGFGFVEIGSVTPEPQEGNPRPRVFRLPEDQAIINRYGFNSHGLSVVEHRLRARQQTQARLTEDGLPLGINLGKNKTSVDAASDYAEGVRVLGPLADYLVVNVSSPNTAGLRSLQGKAELRRLLTKVLQERDALKVAHKPAVLVKIAPDLTAQDKEDIASVVRELGIDGLIVTNSTVSRPASLQGALRSEPGGLSGKPLRDLSTQTIREMYALTQGRVPIVGVGGVSSGQDALEKIRAGASLVQLYTALTYRGPPVVGGVKRELEALLKEQGFARVTDAIGADHRR train_WT_idx001680 train +l-lactate O=C(O)[C@@H]1CC(O)=NC(O)=N1 MHSRPLPTLGRHAARSVLNSPNFFIGNRAYPLKSSVGAKAILYTAGILGGAFAGYYLFNARSAIHEYLLCPILRLATPDAENGHRAGIFCLKWGLAPKLLFDEDDEVLHVNVFGTKMTNPIGCAAGLDKDAEAIDGIMQGGFGYMEIGSVTPLPQPGNPKPRFFRLPQDDAVINRYGFNSSGHDAVYSNLSKRVTSFLKSYFAKDNEIDKLSLYKNKLLAINLGKNKTGDEVKDYLKGVEKFQSHADVLVINVSSPNTPGLRDLQNESKLTDLLSQIVQKRNSLIQNGNVLGAKTHKPPVLVKIAPDLTEPELESIAVAAKKSKVDGIIVSNTTIQRPDSLVTRDEALKSQTGGLSGKPLKPFALKALKTVYKYTKDSELVLVGCGGISSGQDAIEFAKAGATFVQLYTSYAYKGPGLIAHIKDEVTEELKKEGKTWNQIIGEDSK train_WT_idx001681 train +3-acetylpyridine-adenine dinucleotide O=C(O)[C@@H]1CC(O)=NC(O)=N1 MYQRSLFRGVAQGLKRSSVRFQSTSSGSSNGNFFLRHWKLLSVIGSFTAGVAIYDMSDVRSFIHGRIEMPLFHAFTTPEFSHRVAILAASWGITPKDRVADDPSLAVEVWGKKFCNPIGLAAGFDKQADAISGLLNFGFSYLEIGSVTPKPQPGNPKPRYFRLKPDLSVINRYGFNSIGHDAILAKIQKRVRKYIAKTSPQLLKQFDANPASCTDPAVLGVPRSLIPNKFLGINLGKNKNGNEIEDYVEGVRTFGNFADILVINVSSPNTPGLRNLQKKSALSTLLTAVVSERNKLNSPHPPVLVKIAPDLNEEELTDIADVLKKCKIDGVIVGNTTVQRPKTLKSTSHVEETGGLSGPPLKPIALNTLRTLRKHLSSDIPIIGCGGISSGKDAIEYARAGATMVQVYTALGYDGPVIAHKIKQEILAELKGKRWVDIIGKEE train_WT_idx001682 train +nadh CC1=CC(=O)c2ccccc2C1=O MKTLILFSTRDGQTREIASYLASELKELGIQADVANVHRIEEPQWENYDRVVIGASIRYGHYHSAFQEFVKKHATRLNSMPSAFYSVNLVARKPEKRTPQTNSYARKFLMNSQWRPDRCAVIAGALRYPRYRWYDRFMIKLIMKMSGGETDTRKEVVYTDWEQVANFAREIAHLTDKPTLK train_WT_idx001683 train +3-hydroxypyruvate CCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MAATLLARACGLVRGAPWPWGWRRLHTVYQSVELPETHQMLRQTCRDFAEKELFPIAAQVDKEHRFPAAQVKKMGELGLMAMNVPEELSGAGLDYLAYSIAMEEISRGCASTGVIMSVNNSLYLGPILKFGTKEQKQQWVAPFTSGDKIGCFALSEPGNGSDAGAAATTARADGDSWVLSGTKAWITNAWEASAVVVFASTDRSLHNKGISAFLVPMPTPGLTLGKKEDKLGIRASSTANLIFEDRRIPKDSLLGEPGLGFKIAMQTLDTGRIGIASQALGIAQAALDCAVTYAENRSAFGAPLTKLQAIQFKLADMALALESARLLTWRAAMLKDNKKPFTKEAAMAKLAASEAATAITHQAMQILGGMGYVKEMPAERHYRDARITEIYEGTSEIQRLVVAGHLLKSYRS train_WT_idx001684 train +pyruvate COS(=O)(=O)[O-].C[n+]1c2ccccc2nc2ccccc21 MAAALLARAGGSLGRALRARDWRRLHTVYQSVELPETHQMLRQTCRDFAEKELVPIAAQLDKEHLFPTSQVKKMGELGLLAMDVPEELSGAGLDYLAYSIALEEISRGCASTGVIMSVNNSLYLGPILKFGSSQQKQQWITPFTNGDKIGCFALSEPGNGSDAGAASTTAREEGDSWVLNGTKAWITNSWEASATVVFASTDRSRQNKGISAFLVPMPTPGLTLGKKEDKLGIRASSTANLIFEDCRIPKENLLGEPGMGFKIAMQTLDMGRIGIASQALGIAQASLDCAVKYAENRHAFGAPLTKLQNIQFKLADMALALESARLLTWRAAMLKDNKKPFTKESAMAKLAASEAATAISHQAIQILGGMGYVTEMPAERYYRDARITEIYEGTSEIQRLVIAGHLLRSYRS train_WT_idx001685 train +nad+ Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C MAAALLARAGGSLGRALRARDWRRLHTVYQSVELPETHQMLRQTCRDFAEKELVPIAAQLDKEHLFPTSQVKKMGELGLLAMDVPEELSGAGLDYLAYSIALEEISRGCASTGVIMSVNNSLYLGPILKFGSSQQKQQWITPFTNGDKIGCFALSEPGNGSDAGAASTTAREEGDSWVLNGTKAWITNSWEASATVVFASTDRSRQNKGISAFLVPMPTPGLTLGKKEDKLGIRASSTANLIFEDCRIPKENLLGEPGMGFKIAMQTLDMGRIGIASQALGIAQASLDCAVKYAENRHAFGAPLTKLQNIQFKLADMALALESARLLTWRAAMLKDNKKPFTKESAMAKLAASEAATAISHQAIQILGGMGYVTEMPAERYYRDARITEIYEGTSEIQRLVIAGHLLRSYRS train_WT_idx001686 train +3-hydroxypyruvate CCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MAAALLARASGPARRALCPRAWRQLHTIYQSVELPETHQMLLQTCRDFAEKELFPIAAQVDKEHLFPAAQVKKMGGLGLLAMDVPEELGGAGLDYLAYAIAMEEISRGCASTGVIMSVNNSLYLGPILKFGSKEQKQAWVTPFTSGDKIGCFALSEPGNGSDAGAASTTARAEGDSWVLNGTKAWITNAWEASAAVVFASTDRALQNKGISAFLVPMPTPGLTLGKKEDKLGIRGSSTANLIFEDCRIPKDSILGEPGMGFKIAMQTLDMGRIGIASQALGIAQTALDCAVNYAENRMAFGAPLTKLQVIQFKLADMALALESARLLTWRAAMLKDNKKPFIKEAAMAKLAASEAATAISHQAIQILGGMGYVTEMPAERHYRDARITEIYEGTSEIQRLVIAGHLLRSYRS train_WT_idx001687 train +2-oxobutyrate CCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MAAALLARASGPARRALCPRAWRQLHTIYQSVELPETHQMLLQTCRDFAEKELFPIAAQVDKEHLFPAAQVKKMGGLGLLAMDVPEELGGAGLDYLAYAIAMEEISRGCASTGVIMSVNNSLYLGPILKFGSKEQKQAWVTPFTSGDKIGCFALSEPGNGSDAGAASTTARAEGDSWVLNGTKAWITNAWEASAAVVFASTDRALQNKGISAFLVPMPTPGLTLGKKEDKLGIRGSSTANLIFEDCRIPKDSILGEPGMGFKIAMQTLDMGRIGIASQALGIAQTALDCAVNYAENRMAFGAPLTKLQVIQFKLADMALALESARLLTWRAAMLKDNKKPFIKEAAMAKLAASEAATAISHQAIQILGGMGYVTEMPAERHYRDARITEIYEGTSEIQRLVIAGHLLRSYRS train_WT_idx001688 train +l-lactate Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C MAEMATATRLLGWRVASWRLRPPLAGFVSQRAHSLLPVDDAINGLSEEQRQLRQTMAKFLQEHLAPKAQEIDRSNEFKNLREFWKQLGNLGVLGITAPVQYGGSGLGYLEHVLVMEEISRASGAVGLSYGAHSNLCINQLVRNGNEAQKEKYLPKLISGEYIGALAMSEPNAGSDVVSMKLKAEKKGNHYILNGNKFWITNGPDADVLIVYAKTDLAAVPASRGITAFIVEKGMPGFSTSKKLDKLGMRGSNTCELIFEDCKIPAANILGHENKGVYVLMSGLDLERLVLAGGPLGLMQAVLDHTIPYLHVREAFGQKIGHFQLMQGKMADMYTRLMACRQYVYNVAKACDEGHCTAKDCAGVILYSAECATQVALDGIQCFGGNGYINDFPMGRFLRDAKLYEIGAGTSEVRRLVIGRAFNADFH train_WT_idx001690 train +nadh CCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MAEMATATRLLGWRVASWRLRPPLAGFVSQRAHSLLPVDDAINGLSEEQRQLRQTMAKFLQEHLAPKAQEIDRSNEFKNLREFWKQLGNLGVLGITAPVQYGGSGLGYLEHVLVMEEISRASGAVGLSYGAHSNLCINQLVRNGNEAQKEKYLPKLISGEYIGALAMSEPNAGSDVVSMKLKAEKKGNHYILNGNKFWITNGPDADVLIVYAKTDLAAVPASRGITAFIVEKGMPGFSTSKKLDKLGMRGSNTCELIFEDCKIPAANILGHENKGVYVLMSGLDLERLVLAGGPLGLMQAVLDHTIPYLHVREAFGQKIGHFQLMQGKMADMYTRLMACRQYVYNVAKACDEGHCTAKDCAGVILYSAECATQVALDGIQCFGGNGYINDFPMGRFLRDAKLYEIGAGTSEVRRLVIGRAFNADFH train_WT_idx001691 train +phenylpyruvate COS(=O)(=O)[O-].C[n+]1c2ccccc2nc2ccccc21 MAEMATATRLLGWRVASWRLRPPLAGFVSQRAHSLLPVDDAINGLSEEQRQLRQTMAKFLQEHLAPKAQEIDRSNEFKNLREFWKQLGNLGVLGITAPVQYGGSGLGYLEHVLVMEEISRASGAVGLSYGAHSNLCINQLVRNGNEAQKEKYLPKLISGEYIGALAMSEPNAGSDVVSMKLKAEKKGNHYILNGNKFWITNGPDADVLIVYAKTDLAAVPASRGITAFIVEKGMPGFSTSKKLDKLGMRGSNTCELIFEDCKIPAANILGHENKGVYVLMSGLDLERLVLAGGPLGLMQAVLDHTIPYLHVREAFGQKIGHFQLMQGKMADMYTRLMACRQYVYNVAKACDEGHCTAKDCAGVILYSAECATQVALDGIQCFGGNGYINDFPMGRFLRDAKLYEIGAGTSEVRRLVIGRAFNADFH train_WT_idx001693 train +d-lactate CC(C)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MHKLFVARSVKSALFRIKNHQKPQFAAFSTSLLFDDTQKQFKESVAQFAQENIAPHAEKIDRTNYFPQDVNLWKLMGNFNLLGITVPEEYGGLGLGYLYHCIAMEEISRASGSVGLSYGAHTNLCINQLVRNGTHEQKQKYLPKLISGEHVGALAMSEPNAGSDVVSMKCKADRVEGGYVLNGNKMWCTNGPTAQTLVVYAKTDVTAGSKGITAFIIEKGMTGFSTAQKLDKLGMRGSDTCELVFENCFVPEENVLGQVGRGVYVLMSGLDLERLVLASGPVGIMQACLDVVLPYVKQREQFGRPIGEFQFVQGKVADMYTSMQSSRSYLYSVARECDSGTINTKDCAGVILSAAERATQVALQAIQCLGGNGYVNEYPTGRFLRDAKLYEIGAGTSEIRRMIIGRELFKEQ train_WT_idx001694 train +pyruvate CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CCCC(=O)O MALRGVSVRLLSRGPGLHVLRTWVSSAAQTEKGGRTQSQLAKSSRPEFDWQDPLVLEEQLTTDEILIRDTFRTYCQERLMPRILLANRNEVFHREIISEMGELGVLGPTIKGYGCAGVSSVAYGLLARELERVDSGYRSAMSVQSSLVMHPIYAYGSEEQRQKYLPQLAKGELLGCFGLTEPNSGSDPSSMETRAHYNSSNKSYTLNGTKTWITNSPMADLFVVWARCEDGCIRGFLLEKGMRGLSAPRIQGKFSLRASATGMIIMDGVEVPEENVLPGASSLGGPFGCLNNARYGIAWGVLGASEFCLHTARQYALDRMQFGVPLARNQLIQKKLADMLTEITLGLHACLQLGRLKDQDKAAPEMVSLLKRNNCGKALDIARQARDMLGGNGISDEYHVIRHAMNLEAVNTYEGTHDIHALILGRAITGIQAFTASK train_WT_idx001695 train +3-bromopyruvate CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CCCC(=O)O KGGKTQGRSAKSSRPEFDWRDPLVLEEQLTADEILIRDTFRTYCQEHLMPRIVLANRNEVFHREIISEMGELGVLGPTIKGYGCAGVSSVAYGLLARELERVDSGYRSAMSVQSSLVMHPIYAYGSEEQQQQKYLPRLAKGELLGCFGLTEPNHGSDPGSMETRALHNPSNRSYTLNGAKTWITNSPVADLFVVWARCEDNCIRGFLLEKGMRGLSAPKIEGKFSLRASATGMIIMDDVEVPEENVLPKASSLAVPFGCLNNARYGISWGVLGAAEFCLHTARQYTLDRIQFGVPLAKNQLIQRKLADMLTEITLGLHACLQLGRLKDQDKVTPEMVSLLKRNNCGKALDIARQARDMLGGNGISDEYHVIRHAMNLEAVNTYEGTHDIHALILGRAITGIQAFTTDK train_WT_idx001696 train +3-bromopyruvate CCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MAAGFGRCCRVLRSISRFHWRSQHTKANRQREPGLGFSFEFTEQQKEFQATARKFAREEIIPVAAEYDKTGEYPVPLIRRAWELGLMNTHIPENCGGLGLGTFDACLISEELAYGCTGVQTAIEGNSLGQMPIIIAGNDQQKKKYLGRMTEEPLMCAYCVTEPGAGSDVAGIKTKAEKKGDEYIINGQKMWITNGGKANWYFLLARSDPDPKAPANKAFTGFIVEADTPGIQIGRKELNMGQRCSDTRGIVFEDVKVPKENVLIGDGAGFKVAMGAFDKTRPVVAAGAVGLAQRALDEATKYALERKTFGKLLVEHQAISFMLAEMAMKVELARMSYQRAAWEVDSGRRNTYYASIAKAFAGDIANQLATDAVQILGGNGFNTEYPVEKLMRDAKIYQIYEGTSQIQRLIVAREHIDKYKN train_WT_idx001698 train +3-bromopyruvate [Fe+3].c1cc[cH-]c1.c1cc[cH-]c1 MAAGFGRCCRVLRSISRFHWRSQHTKANRQREPGLGFSFEFTEQQKEFQATARKFAREEIIPVAAEYDKTGEYPVPLIRRAWELGLMNTHIPENCGGLGLGTFDACLISEELAYGCTGVQTAIEGNSLGQMPIIIAGNDQQKKKYLGRMTEEPLMCAYCVTEPGAGSDVAGIKTKAEKKGDEYIINGQKMWITNGGKANWYFLLARSDPDPKAPANKAFTGFIVEADTPGIQIGRKELNMGQRCSDTRGIVFEDVKVPKENVLIGDGAGFKVAMGAFDKTRPVVAAGAVGLAQRALDEATKYALERKTFGKLLVEHQAISFMLAEMAMKVELARMSYQRAAWEVDSGRRNTYYASIAKAFAGDIANQLATDAVQILGGNGFNTEYPVEKLMRDAKIYQIYEGTSQIQRLIVAREHIDKYKN train_WT_idx001699 train +nadh [Fe+3].c1cc[cH-]c1.c1cc[cH-]c1 MAAMFRRSCRVLRSLSHFGWRSQHTKAVPQCEPGSGFSFELTEQQKEFQATARKFAREEIIPVAAEYDRTGEYPVPLLKRAWELGLMNTHIPESFGGLGLGIIDSCLITEELAYGCTGVQTAIEANTLGQVPLIIGGNYQQQKKYLGRMTEEPLMCAYCVTEPGAGSDVAGIKTKAEKKGDEYIINGQKMWITNGGKANWYFLLARSDPDPKAPASKAFTGFIVEADTPGVQIGRKEINMGQRCSDTRGIVFEDVRVPKENVLTGEGAGFKIAMGTFDKTRPPVAAGAVGLAQRALDEATKYALERKTFGKLLAEHQGISFLLADMAMKVELARLSYQRAAWEIDSGRRNTYYASIAKAYAADIANQLATDAVQVFGGNGFNTEYPVEKLMRDAKIYQIYEGTAQIQRIIIAREHIGRYKN train_WT_idx001700 train +nadh O=O MAAMFRRSCRVLRSLSHFGWRSQHTKAVPQCEPGSGFSFELTEQQKEFQATARKFAREEIIPVAAEYDRTGEYPVPLLKRAWELGLMNTHIPESFGGLGLGIIDSCLITEELAYGCTGVQTAIEANTLGQVPLIIGGNYQQQKKYLGRMTEEPLMCAYCVTEPGAGSDVAGIKTKAEKKGDEYIINGQKMWITNGGKANWYFLLARSDPDPKAPASKAFTGFIVEADTPGVQIGRKEINMGQRCSDTRGIVFEDVRVPKENVLTGEGAGFKIAMGTFDKTRPPVAAGAVGLAQRALDEATKYALERKTFGKLLAEHQGISFLLADMAMKVELARLSYQRAAWEIDSGRRNTYYASIAKAYAADIANQLATDAVQVFGGNGFNTEYPVEKLMRDAKIYQIYEGTAQIQRIIIAREHIGRYKN train_WT_idx001701 train +nadh CCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MAAALRRGYKVLRSVSHFECRAQHTKPSLKQEPGLGFSFELTEQQKEFQTIARKFAREEIIPVAPDYDKSGEYPFPLIKRAWELGLINTHIPESCGGLGLGTFDACLITEELAYGCTGVQTAIEANSLGQMPVIIAGNDQQKKKYLGRMTEQPMMCAYCVTEPSAGSDVAGIKTKAEKKGDEYVINGQKMWITNGGKANWYFVLTRSNPDPKVPASKAFTGFIVEADTPGIHIGKKELNMGQRCSDTRGITFEDVRVPKENVLIGEGAGFKIAMGAFDRTRPTVAAGAVGLAQRALDEATKYALDRKTFGKLLVEHQGVSFLLAEMAMKVELARLSYQRAAWEVDSGRRNTYFASIAKAFAGDIANQLATDAVQIFGGYGFNTEYPVEKLMRDAKIYQIYEGTAQIQRLIIAREHIEKYKN train_WT_idx001703 train +2-oxobutyrate Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C MAAALRRGYKVLRSVSHFECRAQHTKPSLKQEPGLGFSFELTEQQKEFQTIARKFAREEIIPVAPDYDKSGEYPFPLIKRAWELGLINTHIPESCGGLGLGTFDACLITEELAYGCTGVQTAIEANSLGQMPVIIAGNDQQKKKYLGRMTEQPMMCAYCVTEPSAGSDVAGIKTKAEKKGDEYVINGQKMWITNGGKANWYFVLTRSNPDPKVPASKAFTGFIVEADTPGIHIGKKELNMGQRCSDTRGITFEDVRVPKENVLIGEGAGFKIAMGAFDRTRPTVAAGAVGLAQRALDEATKYALDRKTFGKLLVEHQGVSFLLAEMAMKVELARLSYQRAAWEVDSGRRNTYFASIAKAFAGDIANQLATDAVQIFGGYGFNTEYPVEKLMRDAKIYQIYEGTAQIQRLIIAREHIEKYKN train_WT_idx001706 train +3-bromopyruvate CCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MAAALRRGYKVLRSVSHFECRAQHTKPSLKQEPGLGFSFELTEQQKEFQTIARKFAREEIIPVAPDYDKSGEYPFPLIKRAWELGLINTHIPESCGGLGLGTFDACLITEELAYGCTGVQTAIEANSLGQMPVIIAGNDQQKKKYLGRMTEQPMMCAYCVTEPSAGSDVAGIKTKAEKKGDEYVINGQKMWITNGGKANWYFVLTRSNPDPKVPASKAFTGFIVEADTPGIHIGKKELNMGQRCSDTRGITFEDVRVPKENVLIGEGAGFKIAMGAFDRTRPTVAAGAVGLAQRALDEATKYALDRKTFGKLLVEHQGVSFLLAEMAMKVELARLSYQRAAWEVDSGRRNTYFASIAKAFAGDIANQLATDAVQIFGGYGFNTEYPVEKLMRDAKIYQIYEGTAQIQRLIIAREHIEKYKN train_WT_idx001708 train +2-oxobutyrate Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C MAAGFGRCCRVLRSISRFHWRSQHTKANRQREPGLGFSFEFTEQQKEFQATARKFAREEIIPVAAEYDKTGEYPVPLIRRAWELGLMNTHIPENCGGLGLGTFDACLISEELAYGCTGVQTAIEGNSLGQMPIIIAGNDQQKKKYLGRMTEEPLMCAYCVTEPGAGSDVAGIKTKAEKKGDEYIINGQKMWITNGGKANWYFLLARSDPDPKAPANKAFTGFIVEADTPGIQIGRKELNMGQRCSDTRGIVFEDVKVPKENVLIGDGAGFKVAMGAFDKTRPVVAAGAVGLAQRALDEATKYALERKTFGKLLVEHQAISFMLAEMAMKVELARMSYQRAAWEVDSGRRNTYYASIAKAFAGDIANQLATDAVQILGGNGFNTEYPVEKLMRDAKIYQIYEGTSQIQRLIVAREHIDKYKN train_WT_idx001709 train +nadh CCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MAAGFGRCCRVLRSISRFHWRSQHTKANRQREPGLGFSFEFTEQQKEFQATARKFAREEIIPVAAEYDKTGEYPVPLIRRAWELGLMNTHIPENCGGLGLGTFDACLISEELAYGCTGVQTAIEGNSLGQMPIIIAGNDQQKKKYLGRMTEEPLMCAYCVTEPGAGSDVAGIKTKAEKKGDEYIINGQKMWITNGGKANWYFLLARSDPDPKAPANKAFTGFIVEADTPGIQIGRKELNMGQRCSDTRGIVFEDVKVPKENVLIGDGAGFKVAMGAFDKTRPVVAAGAVGLAQRALDEATKYALERKTFGKLLVEHQAISFMLAEMAMKVELARMSYQRAAWEVDSGRRNTYYASIAKAFAGDIANQLATDAVQILGGNGFNTEYPVEKLMRDAKIYQIYEGTSQIQRLIVAREHIDKYKN train_WT_idx001710 train +d-lactate CCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MAARLLLRSLRVLSARSATLPPPSARCSHSGAEARLETPSAKKLTDIGIRRIFSSEHDIFRESVRKFFQEEVIPYHEEWEKAGEVSRELWEKAGKQGLLGINIAEKHGGIGGDLLSTAVTWEEQAYSNCTGPGFSLHSDIVMPYIANYGTKEQIEQFIPQMTAGKCIGAIAMTEPGAGSDLQGVRTNAKRSGSDWILNGSKVFITNGWLSDLVIVVAVTNREARSPAHGISLFLVENGMKGFIKGKKLHKMGMKAQDTAELFFEDVRLPASALLGEENKGFYYLMQELPQERLLIADLAISACEFMFEETRNYVRQRKAFGKTVAHIQTVQHKLAELKTNICVTRAFVDSCLQLHETKRLDSASASMAKYWASELQNTVAYQCVQLHGGWGYMWEYPIAKAYVDARVQPIYGGTNEIMKELIARQIVSDS train_WT_idx001711 train +quinate Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C MAARLLLRSLRVLSARSATLPPPSARCSHSGAEARLETPSAKKLTDIGIRRIFSSEHDIFRESVRKFFQEEVIPYHEEWEKAGEVSRELWEKAGKQGLLGINIAEKHGGIGGDLLSTAVTWEEQAYSNCTGPGFSLHSDIVMPYIANYGTKEQIEQFIPQMTAGKCIGAIAMTEPGAGSDLQGVRTNAKRSGSDWILNGSKVFITNGWLSDLVIVVAVTNREARSPAHGISLFLVENGMKGFIKGKKLHKMGMKAQDTAELFFEDVRLPASALLGEENKGFYYLMQELPQERLLIADLAISACEFMFEETRNYVRQRKAFGKTVAHIQTVQHKLAELKTNICVTRAFVDSCLQLHETKRLDSASASMAKYWASELQNTVAYQCVQLHGGWGYMWEYPIAKAYVDARVQPIYGGTNEIMKELIARQIVSDS train_WT_idx001712 train +nad+ CCCCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MAARLLLRSLRVLSARSATLPPPSARCSHSGAEARLETPSAKKLTDIGIRRIFSSEHDIFRESVRKFFQEEVIPYHEEWEKAGEVSRELWEKAGKQGLLGINIAEKHGGIGGDLLSTAVTWEEQAYSNCTGPGFSLHSDIVMPYIANYGTKEQIEQFIPQMTAGKCIGAIAMTEPGAGSDLQGVRTNAKRSGSDWILNGSKVFITNGWLSDLVIVVAVTNREARSPAHGISLFLVENGMKGFIKGKKLHKMGMKAQDTAELFFEDVRLPASALLGEENKGFYYLMQELPQERLLIADLAISACEFMFEETRNYVRQRKAFGKTVAHIQTVQHKLAELKTNICVTRAFVDSCLQLHETKRLDSASASMAKYWASELQNTVAYQCVQLHGGWGYMWEYPIAKAYVDARVQPIYGGTNEIMKELIARQIVSDS train_WT_idx001714 train +nad+ COS(=O)(=O)[O-].C[n+]1c2ccccc2nc2ccccc21 MAARLLLRSLRVLSARSATLPPPSARCSHSGAEARLETPSAKKLTDIGIRRIFSSEHDIFRESVRKFFQEEVIPYHEEWEKAGEVSRELWEKAGKQGLLGINIAEKHGGIGGDLLSTAVTWEEQAYSNCTGPGFSLHSDIVMPYIANYGTKEQIEQFIPQMTAGKCIGAIAMTEPGAGSDLQGVRTNAKRSGSDWILNGSKVFITNGWLSDLVIVVAVTNREARSPAHGISLFLVENGMKGFIKGKKLHKMGMKAQDTAELFFEDVRLPASALLGEENKGFYYLMQELPQERLLIADLAISACEFMFEETRNYVRQRKAFGKTVAHIQTVQHKLAELKTNICVTRAFVDSCLQLHETKRLDSASASMAKYWASELQNTVAYQCVQLHGGWGYMWEYPIAKAYVDARVQPIYGGTNEIMKELIARQIVSDS train_WT_idx001715 train +nad+ CCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MAAGFGRCCRVLRSISRFHWRSQHTKANRQREPGLGFSFEFTEQQKEFQATARKFAREEIIPVAAEYDKTGEYPVPLIRRAWELGLMNTHIPENCGGLGLGTFDACLISEELAYGCTGVQTAIEGNSLGQMPIIIAGNDQQKKKYLGRMTEEPLMCAYCVTEPGAGSDVAGIKTKAEKKGDEYIINGQKMWITNGGKANWYFLLARSDPDPKAPANKAFTGFIVEADTPGIQIGRKELNMGQRCSDTRGIVFEDVKVPKENVLIGDGAGFKVAMGAFDKTRPVVAAGAVGLAQRALDEATKYALERKTFGKLLVEHQAISFMLAEMAMKVELARMSYQRAAWEVDSGRRNTYYASIAKAFAGDIANQLATDAVQILGGNGFNTEYPVEKLMRDAKIYQIYEGTSQIQRLIVAREHIDKYKN train_WT_idx001716 train +nadp+ CCCCCCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MAAGFGRCCRVLRSISRFHWRSQHTKANRQREPGLGFSFEFTEQQKEFQATARKFAREEIIPVAAEYDKTGEYPVPLIRRAWELGLMNTHIPENCGGLGLGTFDACLISEELAYGCTGVQTAIEGNSLGQMPIIIAGNDQQKKKYLGRMTEEPLMCAYCVTEPGAGSDVAGIKTKAEKKGDEYIINGQKMWITNGGKANWYFLLARSDPDPKAPANKAFTGFIVEADTPGIQIGRKELNMGQRCSDTRGIVFEDVKVPKENVLIGDGAGFKVAMGAFDKTRPVVAAGAVGLAQRALDEATKYALERKTFGKLLVEHQAISFMLAEMAMKVELARMSYQRAAWEVDSGRRNTYYASIAKAFAGDIANQLATDAVQILGGNGFNTEYPVEKLMRDAKIYQIYEGTSQIQRLIVAREHIDKYKN train_WT_idx001718 train +nad+ O=C([O-])/C=C/C(=O)[O-] MSASLAINFLNHTYENPFMNASGVHCMSTKELDELKDSRAGAFITKSSTTSKREGNPEPRYFSVPLGSINSMGLPNEGFDYYLKYALEYQKNGSTSTPLFFSVAGMSVEENLKMLQKIQDSDFNGITELNLSCPNVPGKPQVAYDFELTKEILTKVFEFFKKPLGVKLPPYFDFAHFDIMAGILNQLPLSYVNCINSIGNGLYINVETESVVVKPKNGFGGIGGEYVKPTALANVRAFYTRLNPTIKIIGTGGIKTGQDAFEHLLCGATMLQVGTELYKEGVSIFDRLERELKELMDKKGYTSIEQFRGKLNSL train_WT_idx001722 train +nad+ O=C([O-])/C=C/C(=O)[O-] MTASLTTKFLNNTYENPFMNASGVHCMTTQELDELANSKAGAFITKSATTLEREGNPEPRYISVPLGSINSMGLPNEGIDYYLSYVLNRQKNYPDAPAIFFSVAGMSIDENLNLLRKIQDSEFNGITELNLSCPNVPGKPQVAYDFDLTKETLEKVFAFFKKPLGVKLPPYFDFAHFDIMAKILNEFPLAYVNSINSIGNGLFIDVEKESVVVKPKNGFGGIGGEYVKPTALANVRAFYTRLRPEIKVIGTGGIKSGKDAFEHLLCGASMLQIGTELQKEGVKIFERIEKELKDIMEAKGYTSIDQFRGKLNSI train_WT_idx001723 train +l-serine N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MIIGVPKEIKNNENRVALTPGGVSQLISNGHRVLVETGAGLGSGFENEAYESAGAEIIADPKQVWDAEMVMKVKEPLPEEYVYFRKGLVLFTYLHLAAEPELAQALKDKGVTAIAYETVSEGRTLPLLTPMSEVAGRMAAQIGAQFLEKPKGGKGILLAGVPGVSRGKVTIIGGGVVGTNAAKMAVGLGADVTIIDLNADRLRQLDDIFGHQIKTLISNPVNIADAVAEADLLICAVLIPGAKAPTLVTEEMVKQMKPGSVIVDVAIDQGGIVETVDHITTHDQPTYEKHGVVHYAVANMPGAVPRTSTIALTNVTVPYALQIANKGAVKALADNTALRAGLNTANGHVTYEAVARDLGYEYVPAEKALQDESSVAGA train_WT_idx001724 train +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MIIGVPKEIKNNENRVALTPGGVSQLISNGHRVLVETGAGLGSGFENEAYESAGAEIIADPKQVWDAEMVMKVKEPLPEEYVYFRKGLVLFTYLHLAAEPELAQALKDKGVTAIAYETVSEGRTLPLLTPMSEVAGRMAAQIGAQFLEKPKGGKGILLAGVPGVSRGKVTIIGGGVVGTNAAKMAVGLGADVTIIDLNADRLRQLDDIFGHQIKTLISNPVNIADAVAEADLLICAVLIPGAKAPTLVTEEMVKQMKPGSVIVDVAIDQGGIVETVDHITTHDQPTYEKHGVVHYAVANMPGAVPRTSTIALTNVTVPYALQIANKGAVKALADNTALRAGLNTANGHVTYEAVARDLGYEYVPAEKALQDESSVAGA train_WT_idx001725 train +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MANQRMLGFVHTAQRMPDKRPAAERRQDFAEIYARFSDERANEQANRCSQCGVPFCQVHCPVSNNIPDWLKLTSEGRLEEAYEVSQATNNFPEICGRICPQDRLCEGNCVIEQSTHGAVTIGSVEKYINDTAWDQGWVKPRTPSRELGLSVGVIGAGPAGLAAAEELRAKGYEVHVYDRYDRMGGLLVYGIPGFKLEKSVVERRVKLLADAGVIYHPNFEVGRDASLPELRRKHVAVLVATGVYKARDIKAPGSGLGNIVAALDYLTTSNKVSLGDTVEAYENGSLNAAGKHVVVLGGGDTAMDCVRTAIRQGATSVKCLYRRDRKNMPGSQREVAHAEEEGVEFIWQAAPEGFTGDTVVTGVRAVRIHLGVADATGRQTPQVIEGSEFTVQADLVIKALGFEPEDLPNAFDEPELKVTRWGTLLVDHRTKMTNMDGVFAAGDIVRGASLVVWAIRDGRDAAEGIHAYAKAKAEAPVAVAAE train_WT_idx001726 train +nadph N[C@@H](CCC(=O)O)C(=O)O MSKYVDRVIAEVEKKYADEPEFVQTVEEVLSSLGPVVDAHPEYEEVALLERMVIPERVIEFRVPWEDDNGKVHVNTGYRVQFNGAIGPYKGGLRFAPSVNLSIMKFLGFEQAFKDSLTTLPMGGAKGGSDFDPNGKSDREVMRFCQAFMTELYRHIGPDIDVPAGDLGVGAREIGYMYGQYRKIVGGFYNGVLTGKARSFGGSLVRPEATGYGSVYYVEAVMKHENDTLVGKTVALAGFGNVAWGAAKKLAELGAKAVTLSGPDGYIYDPEGITTEEKINYMLEMRASGRNKVQDYADKFGVQFFPGEKPWGQKVDIIMPCATQNDVDLEQAKKIVANNVKYYIEVANMPTTNEALRFLMQQPNMVVAPSKAVNAGGVLVSGFEMSQNSERLSWTAEEVDSKLHQVMTDIHDGSAAAAERYGLGYNLVAGANIVGFQKIADAMMAQGIAW train_WT_idx001727 train +nadph O=C(O)CCC(=O)C(=O)O MSKYVDRVIAEVEKKYADEPEFVQTVEEVLSSLGPVVDAHPEYEEVALLERMVIPERVIEFRVPWEDDNGKVHVNTGYRVQFNGAIGPYKGGLRFAPSVNLSIMKFLGFEQAFKDSLTTLPMGGAKGGSDFDPNGKSDREVMRFCQAFMTELYRHIGPDIDVPAGDLGVGAREIGYMYGQYRKIVGGFYNGVLTGKARSFGGSLVRPEATGYGSVYYVEAVMKHENDTLVGKTVALAGFGNVAWGAAKKLAELGAKAVTLSGPDGYIYDPEGITTEEKINYMLEMRASGRNKVQDYADKFGVQFFPGEKPWGQKVDIIMPCATQNDVDLEQAKKIVANNVKYYIEVANMPTTNEALRFLMQQPNMVVAPSKAVNAGGVLVSGFEMSQNSERLSWTAEEVDSKLHQVMTDIHDGSAAAAERYGLGYNLVAGANIVGFQKIADAMMAQGIAW train_WT_idx001728 train +1,5-anhydro-d-fructose N[C@@H](CCC(=O)O)C(=O)O MSAKQVSKDEEKEALNLFLSTQTIIKEALRKLGYPGDMYELMKEPQRMLTVRIPVKMDNGSVKVFTGYRSQHNDAVGPTKGGVRFHPEVNEEEVKALSIWMTLKCGIANLPYGGGKGGIICDPRTMSFGELERLSRGYVRAISQIVGPTKDIPAPDVYTNSQIMAWMMDEYSRLREFDSPGFITGKPLVLGGSQGRETATAQGVTICIEEAVKKKGIKLQNARIIIQGFGNAGSFLAKFMHDAGAKVIGISDANGGLYNPDGLDIPYLLDKRDSFGMVTNLFTDVITNEELLEKDCDILVPAAISNQITAKNAHNIQASIVVEAANGPTTIDATKILNERGVLLVPDILASAGGVTVSYFEWVQNNQGYYWSEEEVAEKLRSVMVSSFETIYQTAATHKVDMRLAAYMTGIRKSAEASRFRGWV train_WT_idx001729 train +1,5-anhydro-d-fructose N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSAKQVSKDEEKEALNLFLSTQTIIKEALRKLGYPGDMYELMKEPQRMLTVRIPVKMDNGSVKVFTGYRSQHNDAVGPTKGGVRFHPEVNEEEVKALSIWMTLKCGIANLPYGGGKGGIICDPRTMSFGELERLSRGYVRAISQIVGPTKDIPAPDVYTNSQIMAWMMDEYSRLREFDSPGFITGKPLVLGGSQGRETATAQGVTICIEEAVKKKGIKLQNARIIIQGFGNAGSFLAKFMHDAGAKVIGISDANGGLYNPDGLDIPYLLDKRDSFGMVTNLFTDVITNEELLEKDCDILVPAAISNQITAKNAHNIQASIVVEAANGPTTIDATKILNERGVLLVPDILASAGGVTVSYFEWVQNNQGYYWSEEEVAEKLRSVMVSSFETIYQTAATHKVDMRLAAYMTGIRKSAEASRFRGWV train_WT_idx001730 train +1,5-anhydro-d-fructose N MSAKQVSKDEEKEALNLFLSTQTIIKEALRKLGYPGDMYELMKEPQRMLTVRIPVKMDNGSVKVFTGYRSQHNDAVGPTKGGVRFHPEVNEEEVKALSIWMTLKCGIANLPYGGGKGGIICDPRTMSFGELERLSRGYVRAISQIVGPTKDIPAPDVYTNSQIMAWMMDEYSRLREFDSPGFITGKPLVLGGSQGRETATAQGVTICIEEAVKKKGIKLQNARIIIQGFGNAGSFLAKFMHDAGAKVIGISDANGGLYNPDGLDIPYLLDKRDSFGMVTNLFTDVITNEELLEKDCDILVPAAISNQITAKNAHNIQASIVVEAANGPTTIDATKILNERGVLLVPDILASAGGVTVSYFEWVQNNQGYYWSEEEVAEKLRSVMVSSFETIYQTAATHKVDMRLAAYMTGIRKSAEASRFRGWV train_WT_idx001731 train +1,5-anhydro-d-fructose O=C(O)C(=O)Cc1ccccc1 MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE train_WT_idx001734 train +l-homoserine N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE train_WT_idx001736 train +l-homoserine CC[C@H](C)[C@H](N)C(=O)O MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE train_WT_idx001737 train +nadph CC[C@@H](C)C(=O)C(=O)O MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE train_WT_idx001738 train +l-aspartate 4-semialdehyde CSCC[C@H](N)C(=O)O MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE train_WT_idx001739 train +(r)-3-hydroxybutanoate CSCCC(=O)C(=O)O MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE train_WT_idx001740 train +nad+ CCC[C@H](N)C(=O)O MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE train_WT_idx001741 train +(s)-1-phenylethanol CC(C)[C@H](N)C(=O)O MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE train_WT_idx001742 train +nad+ N[C@@H](Cc1ccccc1)C(=O)O MSLVEKTSIIKDFTLFEKMSEHEQVVFCNDPATGLRAIIAIHDTTLGPALGGCRMQPYNSVEEALEDALRLSKGMTYKCAASDVDFGGGKAVIIGDPQKDKSPELFRAFGQFVDSLGGRFYTGTDMGTNMEDFIHAMKETNCIVGVPEAYGGGGDSSIPTAMGVLYGIKATNKMLFGKDDLGGVTYAIQGLGKVGYKVAEGLLEEGAHLFVTDINEQTLEAIQEKAKTTSGSVTVVASDEIYSQEADVFVPCAFGGVVNDETMKQFKVKAIAGSANNQLLTEDHGRHLADKGILYAPDYIVNSGGLIQVADELYEVNKERVLAKTKHIYDAILEVYQQAELDQITTMEAANRMCEQRMAARGRRNSFFTSSVKPKWDIRN train_WT_idx001743 train +nadh N[C@@H](Cc1ccc(O)cc1)C(=O)O MSLVEKTSIIKDFTLFEKMSEHEQVVFCNDPATGLRAIIAIHDTTLGPALGGCRMQPYNSVEEALEDALRLSKGMTYKCAASDVDFGGGKAVIIGDPQKDKSPELFRAFGQFVDSLGGRFYTGTDMGTNMEDFIHAMKETNCIVGVPEAYGGGGDSSIPTAMGVLYGIKATNKMLFGKDDLGGVTYAIQGLGKVGYKVAEGLLEEGAHLFVTDINEQTLEAIQEKAKTTSGSVTVVASDEIYSQEADVFVPCAFGGVVNDETMKQFKVKAIAGSANNQLLTEDHGRHLADKGILYAPDYIVNSGGLIQVADELYEVNKERVLAKTKHIYDAILEVYQQAELDQITTMEAANRMCEQRMAARGRRNSFFTSSVKPKWDIRN train_WT_idx001744 train +acetophenone O=C(O)C(=O)Cc1ccc([O-])cc1 MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE train_WT_idx001745 train +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE train_WT_idx001746 train +nad+ CCCCC(=O)C(=O)[O-] MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE train_WT_idx001747 train +ecgonone methyl ester N[C@@H](Cc1ccccc1)C(=O)O MRDVFEMMDRYGHEQVIFCRHPQTGLKAIIALHNTTAGPALGGCRMIPYASTDEALEDVLRLSKGMTYKCSLADVDFGGGKMVIIGDPKKDKSPELFRVIGRFVGGLNGRFYTGTDMGTNPEDFVHAARESKSFAGLPKSYGGKGDTSIPTALGVFHGMRATARFLWGTDQLKGRVVAIQGVGKVGERLLQLLVEVGAYCKIADIDSVRCEQLKEKYGDKVQLVDVNRIHKESCDIFSPCAKGGVVNDDTIDEFRCLAIVGSANNQLVEDRHGALLQKRSICYAPDYLVNAGGLIQVADELEGFHEERVLAKTEAIYDMVLDIFHRAKNENITTCEAADRIVMERLKKLTDIRRILLEDPRNSARR train_WT_idx001748 train +nadp+ CCSCC[C@H](N)C(=O)O MRDVFEMMDRYGHEQVIFCRHPQTGLKAIIALHNTTAGPALGGCRMIPYASTDEALEDVLRLSKGMTYKCSLADVDFGGGKMVIIGDPKKDKSPELFRVIGRFVGGLNGRFYTGTDMGTNPEDFVHAARESKSFAGLPKSYGGKGDTSIPTALGVFHGMRATARFLWGTDQLKGRVVAIQGVGKVGERLLQLLVEVGAYCKIADIDSVRCEQLKEKYGDKVQLVDVNRIHKESCDIFSPCAKGGVVNDDTIDEFRCLAIVGSANNQLVEDRHGALLQKRSICYAPDYLVNAGGLIQVADELEGFHEERVLAKTEAIYDMVLDIFHRAKNENITTCEAADRIVMERLKKLTDIRRILLEDPRNSARR train_WT_idx001750 train +nadp+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MRDVFEMMDRYGHEQVIFCRHPQTGLKAIIALHNTTAGPALGGCRMIPYASTDEALEDVLRLSKGMTYKCSLADVDFGGGKMVIIGDPKKDKSPELFRVIGRFVGGLNGRFYTGTDMGTNPEDFVHAARESKSFAGLPKSYGGKGDTSIPTALGVFHGMRATARFLWGTDQLKGRVVAIQGVGKVGERLLQLLVEVGAYCKIADIDSVRCEQLKEKYGDKVQLVDVNRIHKESCDIFSPCAKGGVVNDDTIDEFRCLAIVGSANNQLVEDRHGALLQKRSICYAPDYLVNAGGLIQVADELEGFHEERVLAKTEAIYDMVLDIFHRAKNENITTCEAADRIVMERLKKLTDIRRILLEDPRNSARR train_WT_idx001751 train +3-oxooctanoyl-coa N[C@@H](CC(=O)O)C(=O)O MTVLIIGMGNIGKKLVELGNFEKIYAYDRISKDIPGVVRLDEFQVPSDVSTVVECASPEAVKEYSLQILKNPVNYIIISTSAFADEVFRERFFSELKNSPARVFFPSGAIGGLDVLSSIKDFVKNVRIETIKPPKSLGLDLKGKTVVFEGSVEEASKLFPRNINVASTIGLIVGFEKVKVTIVADPAMDHNIHIVRISSAIGNYEFKIENIPSPENPKTSMLTVYSILRTLRNLESKIIFG train_WT_idx001755 train +3-oxopalmitoyl-coa N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MYRYLGEALLLSRAGPAALGSASADSAALLGWARGQPAAAPQPGLALAARRHYSEAVADREDDPNFFKMVEGFFDRGASIVEDKLVEDLRTRESEEQKRNRVRGILRIIKPCNHVLSLSFPIRRDDGSWEVIEGYRAQHSQHRTPCKGGIRYSTDVSVDEVKALASLMTYKCAVVDVPFGGAKAGVKINPKNYTDNELEKITRRFTMELAKKGFIGPGIDVPAPDMSTGEREMSWIADTYASTIGHYDINAHACVTGKPISQGGIHGRISATGRGVFHGIENFINEASYMSILGMTPGFGDKTFVVQGFGNVGLHSMRYLHRFGAKCIAVGESDGSIWNPDGIDPKELEDFKLQHGSILGFPKAKPYEGSILEADCDILIPAASEKQLTKSNAPRVKAKIIAEGANGPTTPEADKIFLERNIMVIPDLYLNAGGVTVSYFEWLKNLNHVSYGRLTFKYERDSNYHLLMSVQESLERKFGKHGGTIPIVPTAEFQDRISGASEKDIVHSGLAYTMERSARQIMRTAMKYNLGLDLRTAAYVNAIEKVFKVYNEAGVTFT train_WT_idx001757 train +nadh N[C@@H](CCC(=O)O)C(=O)O MYRYLGEALLLSRAGPAALGSASADSAALLGWARGQPAAAPQPGLALAARRHYSEAVADREDDPNFFKMVEGFFDRGASIVEDKLVEDLRTRESEEQKRNRVRGILRIIKPCNHVLSLSFPIRRDDGSWEVIEGYRAQHSQHRTPCKGGIRYSTDVSVDEVKALASLMTYKCAVVDVPFGGAKAGVKINPKNYTDNELEKITRRFTMELAKKGFIGPGIDVPAPDMSTGEREMSWIADTYASTIGHYDINAHACVTGKPISQGGIHGRISATGRGVFHGIENFINEASYMSILGMTPGFGDKTFVVQGFGNVGLHSMRYLHRFGAKCIAVGESDGSIWNPDGIDPKELEDFKLQHGSILGFPKAKPYEGSILEADCDILIPAASEKQLTKSNAPRVKAKIIAEGANGPTTPEADKIFLERNIMVIPDLYLNAGGVTVSYFEWLKNLNHVSYGRLTFKYERDSNYHLLMSVQESLERKFGKHGGTIPIVPTAEFQDRISGASEKDIVHSGLAYTMERSARQIMRTAMKYNLGLDLRTAAYVNAIEKVFKVYNEAGVTFT train_WT_idx001758 train +nadh N[C@@H](CCC(=O)O)C(=O)O MYRYLAKALLPSRAGPAALGSAANHSAALLGRGRGQPAAASQPGLALAARRHYSELVADREDDPNFFKMVEGFFDRGASIVEDKLVKDLRTQESEEQKRNRVRGILRIIKPCNHVLSLSFPIRRDDGSWEVIEGYRAQHSQHRTPCKGGIRYSTDVSVDEVKALASLMTYKCAVVDVPFGGAKAGVKINPKNYTENELEKITRRFTMELAKKGFIGPGVDVPAPDMNTGEREMSWIADTYASTIGHYDINAHACVTGKPISQGGIHGRISATGRGVFHGIENFINEASYMSILGMTPGFRDKTFVVQGFGNVGLHSMRYLHRFGAKCIAVGESDGSIWNPDGIDPKELEDFKLQHGSILGFPKAKPYEGSILEVDCDILIPAATEKQLTKSNAPRVKAKIIAEGANGPTTPEADKIFLERNILVIPDLYLNAGGVTVSYFEWLKNLNHVSYGRLTFKYERDSNYHLLLSVQESLERKFGKHGGTIPIVPTAEFQDSISGASEKDIVHSALAYTMERSARQIMHTAMKYNLGLDLRTAAYVNAIEKVFKVYSEAGVTFT train_WT_idx001759 train +5alpha-androstane-3alpha-ol-17-one N MVEIDPFEMAVQQLERAAQFMDISEEALEWLKRPMRIVEVSVPVEMDDGSVKVFTGFRVQHNWARGPTKGGIRWHPAETLSTVKALATWMTWKVAVVDLPYGGGKGGIIVDPKKLSEREQERLARSYIRAVYDVIGPWTDIPAPDVYTNPKIMAWMMDEYETIMRRKGPAFGVITGKPPGVGGIVARMDATARGAAFTIREAAKALGWDDLKGKTIAIQGYGNAGYYLHKIMSEEFGMKVVAVSDSKGGIYNPDGLPPADEVLKWKKEHGSVKDMPGTQNITNEELLELEVDILAPSAIEGVITKENADNVKAKIVAEVANGPVTPEADEILHEKGILQIPDFLCNAGGVTVSYFEWVQNINGFYWTVEETRKRLDDKMTKAFWDVFNTHKEKNIHMRDAAYVVAVSRVYEAMKHRGWVKK train_WT_idx001760 train +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MVEIDPFEMAVQQLERAAQFMDISEEALEWLKRPMRIVEVSVPVEMDDGSVKVFTGFRVQHNWARGPTKGGIRWHPAETLSTVKALATWMTWKVAVVDLPYGGGKGGIIVDPKKLSEREQERLARSYIRAVYDVIGPWTDIPAPDVYTNPKIMAWMMDEYETIMRRKGPAFGVITGKPPGVGGIVARMDATARGAAFTIREAAKALGWDDLKGKTIAIQGYGNAGYYLHKIMSEEFGMKVVAVSDSKGGIYNPDGLPPADEVLKWKKEHGSVKDMPGTQNITNEELLELEVDILAPSAIEGVITKENADNVKAKIVAEVANGPVTPEADEILHEKGILQIPDFLCNAGGVTVSYFEWVQNINGFYWTVEETRKRLDDKMTKAFWDVFNTHKEKNIHMRDAAYVVAVSRVYEAMKHRGWVKK train_WT_idx001761 train +3beta-hydroxy-5beta-androstan-17-one N[C@@H](CCC(=O)O)C(=O)O MVEIDPFEMAVQQLERAAQFMDISEEALEWLKRPMRIVEVSVPVEMDDGSVKVFTGFRVQHNWARGPTKGGIRWHPAETLSTVKALATWMTWKVAVVDLPYGGGKGGIIVDPKKLSEREQERLARSYIRAVYDVIGPWTDIPAPDVYTNPKIMAWMMDEYETIMRRKGPAFGVITGKPPGVGGIVARMDATARGAAFTIREAAKALGWDDLKGKTIAIQGYGNAGYYLHKIMSEEFGMKVVAVSDSKGGIYNPDGLPPADEVLKWKKEHGSVKDMPGTQNITNEELLELEVDILAPSAIEGVITKENADNVKAKIVAEVANGPVTPEADEILHEKGILQIPDFLCNAGGVTVSYFEWVQNINGFYWTVEETRKRLDDKMTKAFWDVFNTHKEKNIHMRDAAYVVAVSRVYEAMKHRGWVKK train_WT_idx001762 train +testosterone N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MVEIDPFEMAVQQLERAAQFMDISEEALEWLKRPMRIVEVSVPVEMDDGSVKVFTGFRVQHNWARGPTKGGIRWHPAETLSTVKALATWMTWKVAVVDLPYGGGKGGIIVDPKKLSEREQERLARSYIRAVYDVIGPWTDIPAPDVYTNPKIMAWMMDEYETIMRRKGPAFGVITGKPPGVGGIVARMDATARGAAFTIREAAKALGWDDLKGKTIAIQGYGNAGYYLHKIMSEEFGMKVVAVSDSKGGIYNPDGLPPADEVLKWKKEHGSVKDMPGTQNITNEELLELEVDILAPSAIEGVITKENADNVKAKIVAEVANGPVTPEADEILHEKGILQIPDFLCNAGGVTVSYFEWVQNINGFYWTVEETRKRLDDKMTKAFWDVFNTHKEKNIHMRDAAYVVAVSRVYEAMKHRGWVKK train_WT_idx001763 train +testosterone N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MVEIDPFEMAVQQLERAAQFMDISEEALEWLKRPMRIVEVSVPVEMDDGSVKVFTGFRVQHNWARGPTKGGIRWHPAETLSTVKALATWMTWKVAVVDLPYGGGKGGIIVDPKKLSEREQERLARSYIRAVYDVIGPWTDIPAPDVYTNPKIMAWMMDEYETIMRRKGPAFGVITGKPPGVGGIVARMDATARGAAFTIREAAKALGWDDLKGKTIAIQGYGNAGYYLHKIMSEEFGMKVVAVSDSKGGIYNPDGLPPADEVLKWKKEHGSVKDMPGTQNITNEELLELEVDILAPSAIEGVITKENADNVKAKIVAEVANGPVTPEADEILHEKGILQIPDFLCNAGGVTVSYFEWVQNINGFYWTVEETRKRLDDKMTKAFWDVFNTHKEKNIHMRDAAYVVAVSRVYEAMKHRGWVKK train_WT_idx001764 train +nadph O=C(O)CCC(=O)C(=O)O MDQTCSLESFLNHVQKRDPHQTEFAQAVREVMTTLWPFLEQNPRYRHMSLLERLVEPERVIQFRVVWLDDKNQVQVNRAWRVQFNSAIGPYKGGMRFHPSVNLSILKFLGFEQTFKNALTTLPMGGGKGGSDFDPKGKSEGEVMRFCQALMTELYRHLGPDTDVPAGDIGVGGREVGFMAGMMRKLSNNSSCVFTGKGLSFGGSLIRPEATGYGLVYFTEAMLKRHGLGFEGMRVAVSGSGNVAQYAIEKAMAFGARVVTASDSSGTVVDESGFTPEKLARLCEIKASRDGRVADYAREFGLTYLEGQQPWSVPVDIALPCATQNELDVDAARVLIANGVKAVAEGANMPTTIEATDLFLEAGVLFAPGKAANAGGVATSGLEMAQNAARLSWKAEKVDARLHHIMLDIHHACVEYGGDNKHTNYVQGANIAGFVKVADAMLAQGVI train_WT_idx001766 train +5alpha-pregnan-3alpha,20alpha-diol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MDQTCSLESFLNHVQKRDPHQTEFAQAVREVMTTLWPFLEQNPRYRHMSLLERLVEPERVIQFRVVWLDDKNQVQVNRAWRVQFNSAIGPYKGGMRFHPSVNLSILKFLGFEQTFKNALTTLPMGGGKGGSDFDPKGKSEGEVMRFCQALMTELYRHLGPDTDVPAGDIGVGGREVGFMAGMMRKLSNNSSCVFTGKGLSFGGSLIRPEATGYGLVYFTEAMLKRHGLGFEGMRVAVSGSGNVAQYAIEKAMAFGARVVTASDSSGTVVDESGFTPEKLARLCEIKASRDGRVADYAREFGLTYLEGQQPWSVPVDIALPCATQNELDVDAARVLIANGVKAVAEGANMPTTIEATDLFLEAGVLFAPGKAANAGGVATSGLEMAQNAARLSWKAEKVDARLHHIMLDIHHACVEYGGDNKHTNYVQGANIAGFVKVADAMLAQGVI train_WT_idx001767 train +20alpha-hydroxy-5alpha-pregnan-3-one CC(C)[C@H](N)C(=O)O MTDVTGAPADVLHTLFHSDQGGHEQVVLCQDRASGLKAVIALHSTALGPALGGTRFYPYANEAEAVADALNLARGMSYKNAMAGLEHGGGKAVIIGDPEQIKSEELLLAYGRFVASLGGRYVTACDVGTYVADMDVVARECRWTTGRSPENGGAGDSSVLTSFGVYQGMRAAAQHLWGDPTLRDRTVGIAGVGKVGHHLVEHLLAEGAHVVVTDVRKDVVRSLTERHPSVVAVADTDALIRVENLDIYAPCALGGALNDETVPVLTAKVVCGAANNQLAHPGVEKDLADRGILYAPDYVVNAGGVIQVADELHGFDFDRCKAKAAKIYDTTLAIFARAKEDGIPPAAAADRIAEQRMAEARARR train_WT_idx001769 train +20alpha-hydroxy-5alpha-pregnan-3-one N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MTDVTGAPADVLHTLFHSDQGGHEQVVLCQDRASGLKAVIALHSTALGPALGGTRFYPYANEAEAVADALNLARGMSYKNAMAGLEHGGGKAVIIGDPEQIKSEELLLAYGRFVASLGGRYVTACDVGTYVADMDVVARECRWTTGRSPENGGAGDSSVLTSFGVYQGMRAAAQHLWGDPTLRDRTVGIAGVGKVGHHLVEHLLAEGAHVVVTDVRKDVVRSLTERHPSVVAVADTDALIRVENLDIYAPCALGGALNDETVPVLTAKVVCGAANNQLAHPGVEKDLADRGILYAPDYVVNAGGVIQVADELHGFDFDRCKAKAAKIYDTTLAIFARAKEDGIPPAAAADRIAEQRMAEARARR train_WT_idx001770 train +nadph N[C@@H](CC(=O)O)C(=O)O MDTARIAVVGAGVVGLSTAVCISKLVPRCSVTIISDKFTPDTTSDVAAGMLIPHTYPDTPIHTQKQWFRETFNHLFAIANSAEAGDAGVHLVSGWQIFQSTPTEEVPFWADVVLGFRKMTEAELKKFPQYVFGQAFTTLKCECPAYLPWLEKRIKGSGGWTLTRRIEDLWELHPSFDIVVNCSGLGSRQLAGDSKIFPVRGQVLQVQAPWVEHFIRDGSGLTYIYPGTSHVTLGGTRQKGDWNLSPDAENSREILSRCCALEPSLHGACNIREKVGLRPYRPGVRLQTELLARDGQRLPVVHHYGHGSGGISVHWGTALEAARLVSECVHALRTPIPKSNL train_WT_idx001771 train +nadph N[C@H](CC(=O)O)C(=O)O MANIIPKIAIIGEGVIGCTSALQISKAIPNAKITVLHDKPFKKSCSAGPAGLFRIDYEENTEYGRASFAWFSHLYRTTKGSETGVKLVSGHIQSDNLESLKQQQRAYGDIVYNFRFLDDRERLDIFPEPSKHCIHYTAYASEGNKYVPYLKNLLLEQKIEFKQQEVTSLDAVADAGYDVIVNCAGLYGGKLAGDDDTCYPIRGVILEVDAPWHKHFNYRDFTTFTIPKEHSVVVGSTKQDNRWDLEITDEDRNDILKRYIALHPGMREPKIIKEWSALRPGRKHVRIEAQKRTSVGNSKDYMVVHHYGHGSNGFTLGWGTAIEATKLVKTALGL train_WT_idx001772 train +20alpha-hydroxy-5beta-pregnan-3-one N[C@H](CCC(=O)O)C(=O)O MANIIPKIAIIGEGVIGCTSALQISKAIPNAKITVLHDKPFKKSCSAGPAGLFRIDYEENTEYGRASFAWFSHLYRTTKGSETGVKLVSGHIQSDNLESLKQQQRAYGDIVYNFRFLDDRERLDIFPEPSKHCIHYTAYASEGNKYVPYLKNLLLEQKIEFKQQEVTSLDAVADAGYDVIVNCAGLYGGKLAGDDDTCYPIRGVILEVDAPWHKHFNYRDFTTFTIPKEHSVVVGSTKQDNRWDLEITDEDRNDILKRYIALHPGMREPKIIKEWSALRPGRKHVRIEAQKRTSVGNSKDYMVVHHYGHGSNGFTLGWGTAIEATKLVKTALGL train_WT_idx001773 train +20alpha-hydroxy-5beta-pregnan-3-one N[C@H](CCC(=O)O)C(=O)O MTPKIAIIGEGVIGCSTALQVAQAVPDARVTVLSDRPFEQTCSFGPAGLFRIDDIANREFGKSTFDWFAHLHRTEKGDKTGVKLLSGHIQSDSKERLEQQQKAYGDIVYNFRFLEKREILDLFPNPSEHCIHYTAFASEGNKYVPYLKFQCQARGVEFLHRKVRDLEELANEGYDVIVNCAGLSGGTLAGDDDSVYPIRGVVLDVEAHWHKHFNYKDFITFTIPKENSVVIGSVKQENRWDLEITDVDRKDILERYVALHPAMREPKILGEWSGLRPARKTIRIEKVEKKSEKSGKKYTVVHHYGHGGNGFTLGWGTAVEATKLVKSALNSSKL train_WT_idx001774 train +pregnanediol CN[C@H](CC(=O)O)C(=O)O MTPKIAIIGEGVIGCSTALQVAQAVPDARVTVLSDRPFEQTCSFGPAGLFRIDDIANREFGKSTFDWFAHLHRTEKGDKTGVKLLSGHIQSDSKERLEQQQKAYGDIVYNFRFLEKREILDLFPNPSEHCIHYTAFASEGNKYVPYLKFQCQARGVEFLHRKVRDLEELANEGYDVIVNCAGLSGGTLAGDDDSVYPIRGVVLDVEAHWHKHFNYKDFITFTIPKENSVVIGSVKQENRWDLEITDVDRKDILERYVALHPAMREPKILGEWSGLRPARKTIRIEKVEKKSEKSGKKYTVVHHYGHGGNGFTLGWGTAVEATKLVKSALNSSKL train_WT_idx001775 train +nadp+ Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C MLYALLLLFGGVSTVSSLRVAVVGEGVIGLSTATAILDLAEKRNIPAPEIHIFHHKPFEKILSRHIAGLFRIDSGSEIDRKYGYDTFEKLATLWREYGGLSGVQLVSGHILSDSKTKLDSQRESYGSLVYNYRDLAEPELFGPTSLFDLPRNTTTRGIHYTAYTSEGLRFCPFLKKELMTKGVRFTQRRIGNLEELGAEFDVVVNSAGLLGGVLAGDDAGNMKPIRGVLIRVDAPWQKHFLYRDFSTITIPVIDHVYMGTVKQEGAFGPNNVTSADIQDITSRYVALQPSFKRVHMLSSFVGYRPGRKQVRVEKQIRETNGSKKFTVVHNYGHSGNGFTLGYGSAVHAAHIVLDLPLDAYHGLVPEPLPINATISEWVKYLDD train_WT_idx001776 train +nadp+ N[C@H](CC(=O)O)C(=O)O MDTARIAVVGAGVVGLSTAVCISKLVPRCSVTIISDKFTPDTTSDVAAGMLIPHTYPDTPIHTQKQWFRETFNHLFAIANSAEAGDAGVHLVSGWQIFQSTPTEEVPFWADVVLGFRKMTEAELKKFPQYVFGQAFTTLKCECPAYLPWLEKRIKGSGGWTLTRRIEDLWELHPSFDIVVNCSGLGSRQLAGDSKIFPVRGQVLQVQAPWVEHFIRDGSGLTYIYPGTSHVTLGGTRQKGDWNLSPDAENSREILSRCCALEPSLHGACNIREKVGLRPYRPGVRLQTELLARDGQRLPVVHHYGHGSGGISVHWGTALEAARLVSECVHALRTPIPKSNL train_WT_idx001777 train +nadp+ CN[C@H](CC(=O)O)C(=O)O MLYALLLLFGGVSTVSSLRVAVVGEGVIGLSTATAILDLAEKRNIPAPEIHIFHHKPFEKILSRHIAGLFRIDSGSEIDRKYGYDTFEKLATLWREYGGLSGVQLVSGHILSDSKTKLDSQRESYGSLVYNYRDLAEPELFGPTSLFDLPRNTTTRGIHYTAYTSEGLRFCPFLKKELMTKGVRFTQRRIGNLEELGAEFDVVVNSAGLLGGVLAGDDAGNMKPIRGVLIRVDAPWQKHFLYRDFSTITIPVIDHVYMGTVKQEGAFGPNNVTSADIQDITSRYVALQPSFKRVHMLSSFVGYRPGRKQVRVEKQIRETNGSKKFTVVHNYGHSGNGFTLGYGSAVHAAHIVLDLPLDAYHGLVPEPLPINATISEWVKYLDD train_WT_idx001780 train +nadp+ C[C@@H](N)C(=O)O MKRHYEAVVIGGGIIGSAIAYYLAKENKNTALFESGTMGGRTTSAAAGMLGAHAECEERDAFFDFAMHSQRLYKGLGEELYALSGVDIRQHNGGMFKLAFSEEDVLQLRQMDDLDSVSWYSKEEVLEKEPYASGDIFGASFIQDDVHVEPYFVCKAYVKAAKMLGAEIFEHTPVLHVERDGEALFIKTPSGDVWANHVVVASGVWSGMFFKQLGLNNAFLPVKGECLSVWNDDIPLTKTLYHDHCYIVPRKSGRLVVGATMKPGDWSETPDLGGLESVMKKAKTMLPAIQNMKVDRFWAGLRPGTKDGKPYIGRHPEDSRILFAAGHFRNGILLAPATGALISDLIMNKEVNQDWLHAFRIDRKEAVQI train_WT_idx001782 train +3alpha-hydroxy-5alpha-pregnan-20-one NCCC[C@H](N)C(=O)O MNVFFMFSLLFLAALGSCADDRNPLAECFQENDYEEFLEIARNGLKATSNPKHVVIVGAGMAGLSAAYVLAGAGHQVTVLEASERPGGRVRTYRNEEAGWYANLGPMRLPEKHRIVREYIRKFDLRLNEFSQENDNAWYFIKNIRKKVGEVKKDPGLLKYPVKPSEAGKSAGQLYEESLGKVVEELKRTNCSYILNKYDTYSTKEYLIKEGDLSPGAVDMIGDLLNEDSGYYVSFIESLKHDDIFAYEKRFDEIVDGMDKLPTAMYRDIQDKVHFNAQVIKIQQNDQKVTVVYETLSKETPSVTADYVIVCTTSRAVRLIKFNPPLLPKKAHALRSVHYRSGTKIFLTCTTKFWEDDGIHGGKSTTDLPSRFIYYPNHNFTNGVGVIIAYGIGDDANFFQALDFKDCADIVFNDLSLIHQLPKKDIQSFCYPSVIQKWSLDKYAMGGITTFTPYQFQHFSDPLTASQGRIYFAGEYTAQAHGWIDSTIKSGLRAARDVNLASENPSGIHLSNDNEL train_WT_idx001784 train +3alpha-hydroxy-5alpha-pregnan-20-one NCCCC[C@H](N)C(=O)O MNVFFMFSLLFLAALGSCADDRNPLAECFQENDYEEFLEIARNGLKATSNPKHVVIVGAGMAGLSAAYVLAGAGHQVTVLEASERPGGRVRTYRNEEAGWYANLGPMRLPEKHRIVREYIRKFDLRLNEFSQENDNAWYFIKNIRKKVGEVKKDPGLLKYPVKPSEAGKSAGQLYEESLGKVVEELKRTNCSYILNKYDTYSTKEYLIKEGDLSPGAVDMIGDLLNEDSGYYVSFIESLKHDDIFAYEKRFDEIVDGMDKLPTAMYRDIQDKVHFNAQVIKIQQNDQKVTVVYETLSKETPSVTADYVIVCTTSRAVRLIKFNPPLLPKKAHALRSVHYRSGTKIFLTCTTKFWEDDGIHGGKSTTDLPSRFIYYPNHNFTNGVGVIIAYGIGDDANFFQALDFKDCADIVFNDLSLIHQLPKKDIQSFCYPSVIQKWSLDKYAMGGITTFTPYQFQHFSDPLTASQGRIYFAGEYTAQAHGWIDSTIKSGLRAARDVNLASENPSGIHLSNDNEL train_WT_idx001785 train +nadph N[C@@H](Cc1cnc[nH]1)C(=O)O MNVFFMFSLLFLAALGSCADDRNPLAECFQENDYEEFLEIARNGLKATSNPKHVVIVGAGMAGLSAAYVLAGAGHQVTVLEASERPGGRVRTYRNEEAGWYANLGPMRLPEKHRIVREYIRKFDLRLNEFSQENDNAWYFIKNIRKKVGEVKKDPGLLKYPVKPSEAGKSAGQLYEESLGKVVEELKRTNCSYILNKYDTYSTKEYLIKEGDLSPGAVDMIGDLLNEDSGYYVSFIESLKHDDIFAYEKRFDEIVDGMDKLPTAMYRDIQDKVHFNAQVIKIQQNDQKVTVVYETLSKETPSVTADYVIVCTTSRAVRLIKFNPPLLPKKAHALRSVHYRSGTKIFLTCTTKFWEDDGIHGGKSTTDLPSRFIYYPNHNFTNGVGVIIAYGIGDDANFFQALDFKDCADIVFNDLSLIHQLPKKDIQSFCYPSVIQKWSLDKYAMGGITTFTPYQFQHFSDPLTASQGRIYFAGEYTAQAHGWIDSTIKSGLRAARDVNLASENPSGIHLSNDNEL train_WT_idx001788 train +nadph CCC[C@H](N)C(=O)O MNVFFMFSLLFLAALGSCADDRNPLAECFQENDYEEFLEIARNGLKATSNPKHVVIVGAGMAGLSAAYVLAGAGHQVTVLEASERPGGRVRTYRNEEAGWYANLGPMRLPEKHRIVREYIRKFDLRLNEFSQENDNAWYFIKNIRKKVGEVKKDPGLLKYPVKPSEAGKSAGQLYEESLGKVVEELKRTNCSYILNKYDTYSTKEYLIKEGDLSPGAVDMIGDLLNEDSGYYVSFIESLKHDDIFAYEKRFDEIVDGMDKLPTAMYRDIQDKVHFNAQVIKIQQNDQKVTVVYETLSKETPSVTADYVIVCTTSRAVRLIKFNPPLLPKKAHALRSVHYRSGTKIFLTCTTKFWEDDGIHGGKSTTDLPSRFIYYPNHNFTNGVGVIIAYGIGDDANFFQALDFKDCADIVFNDLSLIHQLPKKDIQSFCYPSVIQKWSLDKYAMGGITTFTPYQFQHFSDPLTASQGRIYFAGEYTAQAHGWIDSTIKSGLRAARDVNLASENPSGIHLSNDNEL train_WT_idx001789 train +nadp+ N=C(N)NCCC[C@H](N)C(=O)O MNVFFMFSLLFLAALGSCADDRNPLAECFQENDYEEFLEIARNGLKATSNPKHVVIVGAGMAGLSAAYVLAGAGHQVTVLEASERPGGRVRTYRNEEAGWYANLGPMRLPEKHRIVREYIRKFDLRLNEFSQENDNAWYFIKNIRKKVGEVKKDPGLLKYPVKPSEAGKSAGQLYEESLGKVVEELKRTNCSYILNKYDTYSTKEYLIKEGDLSPGAVDMIGDLLNEDSGYYVSFIESLKHDDIFAYEKRFDEIVDGMDKLPTAMYRDIQDKVHFNAQVIKIQQNDQKVTVVYETLSKETPSVTADYVIVCTTSRAVRLIKFNPPLLPKKAHALRSVHYRSGTKIFLTCTTKFWEDDGIHGGKSTTDLPSRFIYYPNHNFTNGVGVIIAYGIGDDANFFQALDFKDCADIVFNDLSLIHQLPKKDIQSFCYPSVIQKWSLDKYAMGGITTFTPYQFQHFSDPLTASQGRIYFAGEYTAQAHGWIDSTIKSGLRAARDVNLASENPSGIHLSNDNEL train_WT_idx001790 train +nadp+ CCCC[C@H](N)C(=O)O MNVFFMFSLLFLAALGSCADDRNPLAECFQENDYEEFLEIARNGLKATSNPKHVVIVGAGMAGLSAAYVLAGAGHQVTVLEASERPGGRVRTYRNEEAGWYANLGPMRLPEKHRIVREYIRKFDLRLNEFSQENDNAWYFIKNIRKKVGEVKKDPGLLKYPVKPSEAGKSAGQLYEESLGKVVEELKRTNCSYILNKYDTYSTKEYLIKEGDLSPGAVDMIGDLLNEDSGYYVSFIESLKHDDIFAYEKRFDEIVDGMDKLPTAMYRDIQDKVHFNAQVIKIQQNDQKVTVVYETLSKETPSVTADYVIVCTTSRAVRLIKFNPPLLPKKAHALRSVHYRSGTKIFLTCTTKFWEDDGIHGGKSTTDLPSRFIYYPNHNFTNGVGVIIAYGIGDDANFFQALDFKDCADIVFNDLSLIHQLPKKDIQSFCYPSVIQKWSLDKYAMGGITTFTPYQFQHFSDPLTASQGRIYFAGEYTAQAHGWIDSTIKSGLRAARDVNLASENPSGIHLSNDNEL train_WT_idx001791 train +nadh CC(C)C[C@H](N)C(=O)O MNDFLLLLLVLFLGVPRSENHVINLEECFQEPEYENWLATASHGLTKTLNPKKIVIVGAGISGLTAAKLFREAGHEVVILEASDRVGGRIKTHREDGWYVDVGPMRVPQTHRIVREYIKKFNISLNPFRQTDENAWYLIKHVRQKMSANNPENFGYQLNPNERGKSASQLFDETLDKVTDDCTLQKEKYDSFSTKEYLIKEGKLSTGAVEMIGDFLNEEAGFHNSFLISVMDHFLFLNNSFDEITGGFDQLPERFFKDMDSIVHLNSTVEKIVHINNKVTVFYEGLSTNMRLVADYVLITATARATRLIKFVPPLSIPKTRALRSLIYASATKIILVCTDKFWEKDGIHGGRSITDLPSRVIYYPNHDFTNGIGVLLASYTWYSDSEFYTTLSDEKCVDVVMDDLVEIHNVSKDYLKSVCGKHVVQKWALDQYSMGAFSTYTPYQITHYSQMLAQNEGRIYFAGEYTAHPHGWIETSMKSAIREAINIHNA train_WT_idx001793 train +nadh O=C(O)[C@@H]1CCCN1 MNDFLLLLLVLFLGVPRSENHVINLEECFQEPEYENWLATASHGLTKTLNPKKIVIVGAGISGLTAAKLFREAGHEVVILEASDRVGGRIKTHREDGWYVDVGPMRVPQTHRIVREYIKKFNISLNPFRQTDENAWYLIKHVRQKMSANNPENFGYQLNPNERGKSASQLFDETLDKVTDDCTLQKEKYDSFSTKEYLIKEGKLSTGAVEMIGDFLNEEAGFHNSFLISVMDHFLFLNNSFDEITGGFDQLPERFFKDMDSIVHLNSTVEKIVHINNKVTVFYEGLSTNMRLVADYVLITATARATRLIKFVPPLSIPKTRALRSLIYASATKIILVCTDKFWEKDGIHGGRSITDLPSRVIYYPNHDFTNGIGVLLASYTWYSDSEFYTTLSDEKCVDVVMDDLVEIHNVSKDYLKSVCGKHVVQKWALDQYSMGAFSTYTPYQITHYSQMLAQNEGRIYFAGEYTAHPHGWIETSMKSAIREAINIHNA train_WT_idx001795 train +oxaloacetate N[C@@H](CO)C(=O)O MNDFLLLLLVLFLGVPRSENHVINLEECFQEPEYENWLATASHGLTKTLNPKKIVIVGAGISGLTAAKLFREAGHEVVILEASDRVGGRIKTHREDGWYVDVGPMRVPQTHRIVREYIKKFNISLNPFRQTDENAWYLIKHVRQKMSANNPENFGYQLNPNERGKSASQLFDETLDKVTDDCTLQKEKYDSFSTKEYLIKEGKLSTGAVEMIGDFLNEEAGFHNSFLISVMDHFLFLNNSFDEITGGFDQLPERFFKDMDSIVHLNSTVEKIVHINNKVTVFYEGLSTNMRLVADYVLITATARATRLIKFVPPLSIPKTRALRSLIYASATKIILVCTDKFWEKDGIHGGRSITDLPSRVIYYPNHDFTNGIGVLLASYTWYSDSEFYTTLSDEKCVDVVMDDLVEIHNVSKDYLKSVCGKHVVQKWALDQYSMGAFSTYTPYQITHYSQMLAQNEGRIYFAGEYTAHPHGWIETSMKSAIREAINIHNA train_WT_idx001796 train +nad+ NCC[C@H](N)C(=O)O MNDFLLLLLVLFLGVPRSENHVINLEECFQEPEYENWLATASHGLTKTLNPKKIVIVGAGISGLTAAKLFREAGHEVVILEASDRVGGRIKTHREDGWYVDVGPMRVPQTHRIVREYIKKFNISLNPFRQTDENAWYLIKHVRQKMSANNPENFGYQLNPNERGKSASQLFDETLDKVTDDCTLQKEKYDSFSTKEYLIKEGKLSTGAVEMIGDFLNEEAGFHNSFLISVMDHFLFLNNSFDEITGGFDQLPERFFKDMDSIVHLNSTVEKIVHINNKVTVFYEGLSTNMRLVADYVLITATARATRLIKFVPPLSIPKTRALRSLIYASATKIILVCTDKFWEKDGIHGGRSITDLPSRVIYYPNHDFTNGIGVLLASYTWYSDSEFYTTLSDEKCVDVVMDDLVEIHNVSKDYLKSVCGKHVVQKWALDQYSMGAFSTYTPYQITHYSQMLAQNEGRIYFAGEYTAHPHGWIETSMKSAIREAINIHNA train_WT_idx001799 train +l-malate CC[C@H](C)[C@H](N)C(=O)O MNDFLLLLLVLFLGVPRSENHVINLEECFQEPEYENWLATASHGLTKTLNPKKIVIVGAGISGLTAAKLFREAGHEVVILEASDRVGGRIKTHREDGWYVDVGPMRVPQTHRIVREYIKKFNISLNPFRQTDENAWYLIKHVRQKMSANNPENFGYQLNPNERGKSASQLFDETLDKVTDDCTLQKEKYDSFSTKEYLIKEGKLSTGAVEMIGDFLNEEAGFHNSFLISVMDHFLFLNNSFDEITGGFDQLPERFFKDMDSIVHLNSTVEKIVHINNKVTVFYEGLSTNMRLVADYVLITATARATRLIKFVPPLSIPKTRALRSLIYASATKIILVCTDKFWEKDGIHGGRSITDLPSRVIYYPNHDFTNGIGVLLASYTWYSDSEFYTTLSDEKCVDVVMDDLVEIHNVSKDYLKSVCGKHVVQKWALDQYSMGAFSTYTPYQITHYSQMLAQNEGRIYFAGEYTAHPHGWIETSMKSAIREAINIHNA train_WT_idx001800 train +nadph N[C@@H](Cc1cnc[nH]1)C(=O)O MNDFLLLLLVLFLGVPRSENHVINLEECFQEPEYENWLATASHGLTKTLNPKKIVIVGAGISGLTAAKLFREAGHEVVILEASDRVGGRIKTHREDGWYVDVGPMRVPQTHRIVREYIKKFNISLNPFRQTDENAWYLIKHVRQKMSANNPENFGYQLNPNERGKSASQLFDETLDKVTDDCTLQKEKYDSFSTKEYLIKEGKLSTGAVEMIGDFLNEEAGFHNSFLISVMDHFLFLNNSFDEITGGFDQLPERFFKDMDSIVHLNSTVEKIVHINNKVTVFYEGLSTNMRLVADYVLITATARATRLIKFVPPLSIPKTRALRSLIYASATKIILVCTDKFWEKDGIHGGRSITDLPSRVIYYPNHDFTNGIGVLLASYTWYSDSEFYTTLSDEKCVDVVMDDLVEIHNVSKDYLKSVCGKHVVQKWALDQYSMGAFSTYTPYQITHYSQMLAQNEGRIYFAGEYTAHPHGWIETSMKSAIREAINIHNA train_WT_idx001801 train +nadh CCC[C@H](N)C(=O)O MNDFLLLLLVLFLGVPRSENHVINLEECFQEPEYENWLATASHGLTKTLNPKKIVIVGAGISGLTAAKLFREAGHEVVILEASDRVGGRIKTHREDGWYVDVGPMRVPQTHRIVREYIKKFNISLNPFRQTDENAWYLIKHVRQKMSANNPENFGYQLNPNERGKSASQLFDETLDKVTDDCTLQKEKYDSFSTKEYLIKEGKLSTGAVEMIGDFLNEEAGFHNSFLISVMDHFLFLNNSFDEITGGFDQLPERFFKDMDSIVHLNSTVEKIVHINNKVTVFYEGLSTNMRLVADYVLITATARATRLIKFVPPLSIPKTRALRSLIYASATKIILVCTDKFWEKDGIHGGRSITDLPSRVIYYPNHDFTNGIGVLLASYTWYSDSEFYTTLSDEKCVDVVMDDLVEIHNVSKDYLKSVCGKHVVQKWALDQYSMGAFSTYTPYQITHYSQMLAQNEGRIYFAGEYTAHPHGWIETSMKSAIREAINIHNA train_WT_idx001802 train +nadh CSCC[C@H](N)C(=O)O MNDFLLLLLVLFLGVPRSENHVINLEECFQEPEYENWLATASHGLTKTLNPKKIVIVGAGISGLTAAKLFREAGHEVVILEASDRVGGRIKTHREDGWYVDVGPMRVPQTHRIVREYIKKFNISLNPFRQTDENAWYLIKHVRQKMSANNPENFGYQLNPNERGKSASQLFDETLDKVTDDCTLQKEKYDSFSTKEYLIKEGKLSTGAVEMIGDFLNEEAGFHNSFLISVMDHFLFLNNSFDEITGGFDQLPERFFKDMDSIVHLNSTVEKIVHINNKVTVFYEGLSTNMRLVADYVLITATARATRLIKFVPPLSIPKTRALRSLIYASATKIILVCTDKFWEKDGIHGGRSITDLPSRVIYYPNHDFTNGIGVLLASYTWYSDSEFYTTLSDEKCVDVVMDDLVEIHNVSKDYLKSVCGKHVVQKWALDQYSMGAFSTYTPYQITHYSQMLAQNEGRIYFAGEYTAHPHGWIETSMKSAIREAINIHNA train_WT_idx001803 train +nadh CCCC[C@H](N)C(=O)O MNDFLLLLLVLFLGVPRSENHVINLEECFQEPEYENWLATASHGLTKTLNPKKIVIVGAGISGLTAAKLFREAGHEVVILEASDRVGGRIKTHREDGWYVDVGPMRVPQTHRIVREYIKKFNISLNPFRQTDENAWYLIKHVRQKMSANNPENFGYQLNPNERGKSASQLFDETLDKVTDDCTLQKEKYDSFSTKEYLIKEGKLSTGAVEMIGDFLNEEAGFHNSFLISVMDHFLFLNNSFDEITGGFDQLPERFFKDMDSIVHLNSTVEKIVHINNKVTVFYEGLSTNMRLVADYVLITATARATRLIKFVPPLSIPKTRALRSLIYASATKIILVCTDKFWEKDGIHGGRSITDLPSRVIYYPNHDFTNGIGVLLASYTWYSDSEFYTTLSDEKCVDVVMDDLVEIHNVSKDYLKSVCGKHVVQKWALDQYSMGAFSTYTPYQITHYSQMLAQNEGRIYFAGEYTAHPHGWIETSMKSAIREAINIHNA train_WT_idx001804 train +oxaloacetate C[C@H](N)C(=O)O DDRRSPLEECFQQNDYEEFLEIAKNGLKKTXNPKHVXV train_WT_idx001805 train +nad+ NCCC[C@H](N)C(=O)O DDRRSPLEECFQQNDYEEFLEIAKNGLKKTXNPKHVXV train_WT_idx001806 train +l-malate NCCCC[C@H](N)C(=O)O DDRRSPLEECFQQNDYEEFLEIAKNGLKKTXNPKHVXV train_WT_idx001807 train +oxaloacetate N=C(O)CC[C@H](N)C(=O)O DDRRSPLEECFQQNDYEEFLEIAKNGLKKTXNPKHVXV train_WT_idx001808 train +nadh CC[C@H](N)C(=O)O DDRRSPLEECFQQNDYEEFLEIAKNGLKKTXNPKHVXV train_WT_idx001809 train +nad+ N[C@@H](Cc1ccccc1)C(=O)O DDRRSPLEECFQQNDYEEFLEIAKNGLKKTXNPKHVXV train_WT_idx001811 train +nad+ N[C@@H](Cc1ccc(O)cc1)C(=O)O DDRRSPLEECFQQNDYEEFLEIAKNGLKKTXNPKHVXV train_WT_idx001812 train +nad+ CC(C)C[C@H](N)C(=O)O SCADDRNPLEECFRETDYEEFLEIARNGLTVTSNPKHVVIVGAGMAGLSAAYVLAGAGHQVTVLEASERVGGRVRTYRKKDWYANLGPMRLPTKHRIVREYIRKFGLQLNEFFQENENAWYFIKNIRKRVREVKNNPGILEYPVKPSEEGKSAAQLYVESLRKVVKELKRTNCKYILDKYDTYSTKEYLLKEGNLSPGAVDMIGDLLNEDSGYYVSFIESLKHDDIFGYEKRFDEIVGGMDQLPTSMYEAIKEKVQVHFNARVIEIQQNDRETKVTYQTSANEMPSVTADYVIVCTTSRAARRIKFEPPLPPKKAHALRSVHYRSGTKIFLTCKRKFWEDDGIRGGKSTTDLPSRFIYYPNHNFTSGVGVIIAYGIGDDANFFQALDFKDCADIVINDLSLIHQLPKEDIQTFCRPSMIQRWSLDKYAMGGITTFTPYQFQHFSEALTAPFKRIYFAGEYTAQFHGWIDSTIKSGLTAARDVNRASENPSGIHLSNDN train_WT_idx001814 train +3-acetylpyridine-adenine dinucleotide N[C@@H](Cc1ccccc1)C(=O)O DDRRSPLEECFQQNDYEEFLEIARNSQLYQESLREDSSYHLSFIESLKSDALFSYEKKFWEADGIHGGKVINDLSLIHDLPKREIQALCYPSIKK train_WT_idx001815 train +nadh CSCC[C@H](N)C(=O)O DDRRSPLEECFQQNDYEEFLEIARNSQLYQESLREDSSYHLSFIESLKSDALFSYEKKFWEADGIHGGKVINDLSLIHDLPKREIQALCYPSIKK train_WT_idx001816 train +nadh CC(C)C[C@H](N)C(=O)O DDRRSPLEECFQQNDYEEFLEIARNSQLYQESLREDSSYHLSFIESLKSDALFSYEKKFWEADGIHGGKVINDLSLIHDLPKREIQALCYPSIKK train_WT_idx001817 train +nadh N=C(O)C[C@H](N)C(=O)O MNVFSIFSLVFLAAFGSCADDRRSALEECFREADYEEFLEIARNGLKKTSNPKHVVVVGAGMAGLSAAYVLAGAGHRVTLLEASDRVGGRVNTYRDEKEGWYVNMGPMRLPERHRIVRTYIAKFGLKLNEFFQENENAWYFIRNIRKRVWEVKKDPGVFKYPVKPSEEGKSASQLYRESLKKVIEELKRTNCSYILDKYDTYSTKEYLIKEGNLSRGAVDMIGDLLNEDSSYYLSFIESLKNDDLFSYEKRFDEISDGFDQLPKSMHQAIAEMVHLNAQVIKIQRDAEKVRVAYQTPAKTLSYVTADYVIVCATSRAVRRISFEPPLPPKKAHALRSIHYKSATKIFLTCTRKFWEADGIHGGKSTTDLPSRFIYYPNHNFTSGVGVIVAYVLADDSDFFQALDIKTSADIVINDLSLIHQLPKNEIQALCYPSLIKKWSLDKYTMGALTSFTPYQFQDYIETVAAPVGRIYFAGEYTATVHGWLDSTIKSGLTAARNVNRASQKPSRIHLINDNQL train_WT_idx001818 train +nadh N=C(N)NCCC[C@H](N)C(=O)O MNVFSIFSLVFLAAFGSCADDRRSALEECFREADYEEFLEIARNGLKKTSNPKHVVVVGAGMAGLSAAYVLAGAGHRVTLLEASDRVGGRVNTYRDEKEGWYVNMGPMRLPERHRIVRTYIAKFGLKLNEFFQENENAWYFIRNIRKRVWEVKKDPGVFKYPVKPSEEGKSASQLYRESLKKVIEELKRTNCSYILDKYDTYSTKEYLIKEGNLSRGAVDMIGDLLNEDSSYYLSFIESLKNDDLFSYEKRFDEISDGFDQLPKSMHQAIAEMVHLNAQVIKIQRDAEKVRVAYQTPAKTLSYVTADYVIVCATSRAVRRISFEPPLPPKKAHALRSIHYKSATKIFLTCTRKFWEADGIHGGKSTTDLPSRFIYYPNHNFTSGVGVIVAYVLADDSDFFQALDIKTSADIVINDLSLIHQLPKNEIQALCYPSLIKKWSLDKYTMGALTSFTPYQFQDYIETVAAPVGRIYFAGEYTATVHGWLDSTIKSGLTAARNVNRASQKPSRIHLINDNQL train_WT_idx001819 train +oxaloacetate CC(C)C[C@H](N)C(=O)O MNVFSIFSLVFLAAFGSCADDRRSALEECFREADYEEFLEIARNGLKKTSNPKHVVVVGAGMAGLSAAYVLAGAGHRVTLLEASDRVGGRVNTYRDEKEGWYVNMGPMRLPERHRIVRTYIAKFGLKLNEFFQENENAWYFIRNIRKRVWEVKKDPGVFKYPVKPSEEGKSASQLYRESLKKVIEELKRTNCSYILDKYDTYSTKEYLIKEGNLSRGAVDMIGDLLNEDSSYYLSFIESLKNDDLFSYEKRFDEISDGFDQLPKSMHQAIAEMVHLNAQVIKIQRDAEKVRVAYQTPAKTLSYVTADYVIVCATSRAVRRISFEPPLPPKKAHALRSIHYKSATKIFLTCTRKFWEADGIHGGKSTTDLPSRFIYYPNHNFTSGVGVIVAYVLADDSDFFQALDIKTSADIVINDLSLIHQLPKNEIQALCYPSLIKKWSLDKYTMGALTSFTPYQFQDYIETVAAPVGRIYFAGEYTATVHGWLDSTIKSGLTAARNVNRASQKPSRIHLINDNQL train_WT_idx001821 train +oxaloacetate CC[C@H](C)[C@H](N)C(=O)O MNVFSIFSLVFLAAFGSCADDRRSALEECFREADYEEFLEIARNGLKKTSNPKHVVVVGAGMAGLSAAYVLAGAGHRVTLLEASDRVGGRVNTYRDEKEGWYVNMGPMRLPERHRIVRTYIAKFGLKLNEFFQENENAWYFIRNIRKRVWEVKKDPGVFKYPVKPSEEGKSASQLYRESLKKVIEELKRTNCSYILDKYDTYSTKEYLIKEGNLSRGAVDMIGDLLNEDSSYYLSFIESLKNDDLFSYEKRFDEISDGFDQLPKSMHQAIAEMVHLNAQVIKIQRDAEKVRVAYQTPAKTLSYVTADYVIVCATSRAVRRISFEPPLPPKKAHALRSIHYKSATKIFLTCTRKFWEADGIHGGKSTTDLPSRFIYYPNHNFTSGVGVIVAYVLADDSDFFQALDIKTSADIVINDLSLIHQLPKNEIQALCYPSLIKKWSLDKYTMGALTSFTPYQFQDYIETVAAPVGRIYFAGEYTATVHGWLDSTIKSGLTAARNVNRASQKPSRIHLINDNQL train_WT_idx001822 train +oxaloacetate N=C(O)CC[C@H](N)C(=O)O MNVFSIFSLVFLAAFGSCADDRRSALEECFREADYEEFLEIARNGLKKTSNPKHVVVVGAGMAGLSAAYVLAGAGHRVTLLEASDRVGGRVNTYRDEKEGWYVNMGPMRLPERHRIVRTYIAKFGLKLNEFFQENENAWYFIRNIRKRVWEVKKDPGVFKYPVKPSEEGKSASQLYRESLKKVIEELKRTNCSYILDKYDTYSTKEYLIKEGNLSRGAVDMIGDLLNEDSSYYLSFIESLKNDDLFSYEKRFDEISDGFDQLPKSMHQAIAEMVHLNAQVIKIQRDAEKVRVAYQTPAKTLSYVTADYVIVCATSRAVRRISFEPPLPPKKAHALRSIHYKSATKIFLTCTRKFWEADGIHGGKSTTDLPSRFIYYPNHNFTSGVGVIVAYVLADDSDFFQALDIKTSADIVINDLSLIHQLPKNEIQALCYPSLIKKWSLDKYTMGALTSFTPYQFQDYIETVAAPVGRIYFAGEYTATVHGWLDSTIKSGLTAARNVNRASQKPSRIHLINDNQL train_WT_idx001823 train +nadh N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MNVFSIFSLVFLAAFGSCADDRRSALEECFREADYEEFLEIARNGLKKTSNPKHVVVVGAGMAGLSAAYVLAGAGHRVTLLEASDRVGGRVNTYRDEKEGWYVNMGPMRLPERHRIVRTYIAKFGLKLNEFFQENENAWYFIRNIRKRVWEVKKDPGVFKYPVKPSEEGKSASQLYRESLKKVIEELKRTNCSYILDKYDTYSTKEYLIKEGNLSRGAVDMIGDLLNEDSSYYLSFIESLKNDDLFSYEKRFDEISDGFDQLPKSMHQAIAEMVHLNAQVIKIQRDAEKVRVAYQTPAKTLSYVTADYVIVCATSRAVRRISFEPPLPPKKAHALRSIHYKSATKIFLTCTRKFWEADGIHGGKSTTDLPSRFIYYPNHNFTSGVGVIVAYVLADDSDFFQALDIKTSADIVINDLSLIHQLPKNEIQALCYPSLIKKWSLDKYTMGALTSFTPYQFQDYIETVAAPVGRIYFAGEYTATVHGWLDSTIKSGLTAARNVNRASQKPSRIHLINDNQL train_WT_idx001824 train +nadh N[C@@H](CCC(=O)O)C(=O)O MNVFSIFSLVFLAAFGSCADDRRSALEECFREADYEEFLEIARNGLKKTSNPKHVVVVGAGMAGLSAAYVLAGAGHRVTLLEASDRVGGRVNTYRDEKEGWYVNMGPMRLPERHRIVRTYIAKFGLKLNEFFQENENAWYFIRNIRKRVWEVKKDPGVFKYPVKPSEEGKSASQLYRESLKKVIEELKRTNCSYILDKYDTYSTKEYLIKEGNLSRGAVDMIGDLLNEDSSYYLSFIESLKNDDLFSYEKRFDEISDGFDQLPKSMHQAIAEMVHLNAQVIKIQRDAEKVRVAYQTPAKTLSYVTADYVIVCATSRAVRRISFEPPLPPKKAHALRSIHYKSATKIFLTCTRKFWEADGIHGGKSTTDLPSRFIYYPNHNFTSGVGVIVAYVLADDSDFFQALDIKTSADIVINDLSLIHQLPKNEIQALCYPSLIKKWSLDKYTMGALTSFTPYQFQDYIETVAAPVGRIYFAGEYTATVHGWLDSTIKSGLTAARNVNRASQKPSRIHLINDNQL train_WT_idx001825 train +nadph N[C@@H](Cc1ccccc1)C(=O)O MNVFSIFSLVFLAAFGSCADDRRSALEECFREADYEEFLEIARNGLKKTSNPKHVVVVGAGMAGLSAAYVLAGAGHRVTLLEASDRVGGRVNTYRDEKEGWYVNMGPMRLPERHRIVRTYIAKFGLKLNEFFQENENAWYFIRNIRKRVWEVKKDPGVFKYPVKPSEEGKSASQLYRESLKKVIEELKRTNCSYILDKYDTYSTKEYLIKEGNLSRGAVDMIGDLLNEDSSYYLSFIESLKNDDLFSYEKRFDEISDGFDQLPKSMHQAIAEMVHLNAQVIKIQRDAEKVRVAYQTPAKTLSYVTADYVIVCATSRAVRRISFEPPLPPKKAHALRSIHYKSATKIFLTCTRKFWEADGIHGGKSTTDLPSRFIYYPNHNFTSGVGVIVAYVLADDSDFFQALDIKTSADIVINDLSLIHQLPKNEIQALCYPSLIKKWSLDKYTMGALTSFTPYQFQDYIETVAAPVGRIYFAGEYTATVHGWLDSTIKSGLTAARNVNRASQKPSRIHLINDNQL train_WT_idx001826 train +deamino-nadh N[C@@H](CC(=O)O)C(=O)O MNVFSIFSLVFLAAFGSCADDRRSALEECFREADYEEFLEIARNGLKKTSNPKHVVVVGAGMAGLSAAYVLAGAGHRVTLLEASDRVGGRVNTYRDEKEGWYVNMGPMRLPERHRIVRTYIAKFGLKLNEFFQENENAWYFIRNIRKRVWEVKKDPGVFKYPVKPSEEGKSASQLYRESLKKVIEELKRTNCSYILDKYDTYSTKEYLIKEGNLSRGAVDMIGDLLNEDSSYYLSFIESLKNDDLFSYEKRFDEISDGFDQLPKSMHQAIAEMVHLNAQVIKIQRDAEKVRVAYQTPAKTLSYVTADYVIVCATSRAVRRISFEPPLPPKKAHALRSIHYKSATKIFLTCTRKFWEADGIHGGKSTTDLPSRFIYYPNHNFTSGVGVIVAYVLADDSDFFQALDIKTSADIVINDLSLIHQLPKNEIQALCYPSLIKKWSLDKYTMGALTSFTPYQFQDYIETVAAPVGRIYFAGEYTATVHGWLDSTIKSGLTAARNVNRASQKPSRIHLINDNQL train_WT_idx001827 train +nadh NCCc1ccc(O)cc1 KFALFSVLTLLSFHAVFSFTPLHTQHPLDPITKEEFLAVQTIVQNKYPISNNKLAFHYIGVDDPEKDLVLKYETSPTLISIPRKIFVVAIINSQTHEILIDLTIKSIVSDNIHNGYGFPVLSAAEQFLAIDLPLKYPPFIASVNKRGLNISEIVCSSFTMGWFGEEKNSRTVRVDCFMKESTVNIYVRPITGITIVADLDLMKIVEYHDRDTEAVPTAENTEYQVSKQSPPFGPKQHSLTSHQPQGPGFQINGTSVSWANWKFHIGFDVRAGIVISLASIYDLEKHKSRRVLYKGYISELFVPYQDPTEEFYFKTFFDSGEFGFGLSTVSLIPNRDCPPHAQFIDTYIHSADGTPIFLENAICVFEQYGNIMWRHTETGIPNESIEESRTEVDLAIRTVVTVGNYDNVLDWEFKTSGWMKPSIALSGILEIKGTNIKHKDEIKEEIHGKLVSANSIGIYHDHFYIYYLDFDIDGTQNSFEKTSLKTVRIVDGGSKRKSYWTTETQTAKTESDAKITIGLAPAELVVVNPNIKTAVGNEVGYRLIPAIPAHPLLTEDDYPQIRGAFTNYNVWVTPYNRTEKWAGGLYVDHSRGDDTLAVWTKKNREIVNKDIVMWHVVGIHHVPAQEDFPIMPLLSTSFELRPTNFFERNPVLKTLPPRDFTWPGCSN train_WT_idx001828 train +nadh COc1ccc(CCN)cc1 KFALFSVLTLLSFHAVFSFTPLHTQHPLDPITKEEFLAVQTIVQNKYPISNNKLAFHYIGVDDPEKDLVLKYETSPTLISIPRKIFVVAIINSQTHEILIDLTIKSIVSDNIHNGYGFPVLSAAEQFLAIDLPLKYPPFIASVNKRGLNISEIVCSSFTMGWFGEEKNSRTVRVDCFMKESTVNIYVRPITGITIVADLDLMKIVEYHDRDTEAVPTAENTEYQVSKQSPPFGPKQHSLTSHQPQGPGFQINGTSVSWANWKFHIGFDVRAGIVISLASIYDLEKHKSRRVLYKGYISELFVPYQDPTEEFYFKTFFDSGEFGFGLSTVSLIPNRDCPPHAQFIDTYIHSADGTPIFLENAICVFEQYGNIMWRHTETGIPNESIEESRTEVDLAIRTVVTVGNYDNVLDWEFKTSGWMKPSIALSGILEIKGTNIKHKDEIKEEIHGKLVSANSIGIYHDHFYIYYLDFDIDGTQNSFEKTSLKTVRIVDGGSKRKSYWTTETQTAKTESDAKITIGLAPAELVVVNPNIKTAVGNEVGYRLIPAIPAHPLLTEDDYPQIRGAFTNYNVWVTPYNRTEKWAGGLYVDHSRGDDTLAVWTKKNREIVNKDIVMWHVVGIHHVPAQEDFPIMPLLSTSFELRPTNFFERNPVLKTLPPRDFTWPGCSN train_WT_idx001829 train +3-(4-hydroxyphenyl)pyruvate O=C(O)[C@H]1CCCN1 MRVVVIGAGVIGLSTALCIHERYHSVLQPLDVKVYADRFTPFTTTDVAAGLWQPYTSEPSNPQEANWNQQTFNYLLSHIGSPNAANMGLTPVSGYNLFREAVPDPYWKDMVLGFRKLTPRELDMFPDYRYGWFNTSLILEGRKYLQWLTERLTERGVKFFLRKVESFEEVARGGADVIINCTGVWAGVLQPDPLLQPGRGQIIKVDAPWLKNFIITHDLERGIYNSPYIIPGLQAVTLGGTFQVGNWNEINNIQDHNTIWEGCCRLEPTLKDAKIVGEYTGFRPVRPQVRLEREQLRFGSSNTEVIHNYGHGGYGLTIHWGCALEVAKLFGKVLEERNLLTMPPSHL train_WT_idx001831 train +3-(4-hydroxyphenyl)lactate N[C@H](Cc1ccccc1)C(=O)O MRVVVIGAGVIGLSTALCIHERYHSVLQPLDVKVYADRFTPFTTTDVAAGLWQPYTSEPSNPQEANWNQQTFNYLLSHIGSPNAANMGLTPVSGYNLFREAVPDPYWKDMVLGFRKLTPRELDMFPDYRYGWFNTSLILEGRKYLQWLTERLTERGVKFFLRKVESFEEVARGGADVIINCTGVWAGVLQPDPLLQPGRGQIIKVDAPWLKNFIITHDLERGIYNSPYIIPGLQAVTLGGTFQVGNWNEINNIQDHNTIWEGCCRLEPTLKDAKIVGEYTGFRPVRPQVRLEREQLRFGSSNTEVIHNYGHGGYGLTIHWGCALEVAKLFGKVLEERNLLTMPPSHL train_WT_idx001833 train +nad+ Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C MRVVVIGAGVIGLSTALCIHERYHSVLQPLDVKVYADRFTPFTTTDVAAGLWQPYTSEPSNPQEANWNQQTFNYLLSHIGSPNAANMGLTPVSGYNLFREAVPDPYWKDMVLGFRKLTPRELDMFPDYRYGWFNTSLILEGRKYLQWLTERLTERGVKFFLRKVESFEEVARGGADVIINCTGVWAGVLQPDPLLQPGRGQIIKVDAPWLKNFIITHDLERGIYNSPYIIPGLQAVTLGGTFQVGNWNEINNIQDHNTIWEGCCRLEPTLKDAKIVGEYTGFRPVRPQVRLEREQLRFGSSNTEVIHNYGHGGYGLTIHWGCALEVAKLFGKVLEERNLLTMPPSHL train_WT_idx001835 train +nad+ O=O MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL train_WT_idx001836 train +nad+ N[C@H](CCC(=O)O)C(=O)O MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL train_WT_idx001837 train +oxaloacetate C[C@@H](N)C(=O)O MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL train_WT_idx001838 train +nad+ N=C(O)C[C@@H](N)C(=O)O MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL train_WT_idx001840 train +d-glucose N=C(O)CC[C@@H](N)C(=O)O MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL train_WT_idx001841 train +scyllo-inositol CSCC[C@@H](N)C(=O)O MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL train_WT_idx001842 train +scyllo-inositol C[C@@H](N)C(=O)O MRVCIIGAGVIGHSTAQSIYQHFHDRIAPLTIEVYADVFTPLTTSDGAAGLWQPYLYDKGNVQETKWNKETFQYLLSCLSSPDSVRMGIFLQSGYNLCTEPLPDPSFKDTVLGFRKLTQRELDMFPGYSFGWFNTALMVEGKTYLPWLMDWLRQRKVKFYQRKIGSFKELADIGADVIINCSGVRSGDLQPDPELQPGRGQIIKVDAPWLKHWILTHDSSSGVYNSPYIIPGSRLVTVGGVFQIGNWNLQNSSVDHKGIWEAACKLDPSLQHARIVEDWTGLRPARSKVRLERETIRSGPTSFEVIHNYGHGGFGLTIHRGCAEEAARLFGQILEQKGLLAHSKSRL train_WT_idx001843 train +scyllo-inositol N[C@H](Cc1ccccc1)C(=O)O MRVCIIGAGVIGHSTAQSIYQHFHDRIAPLTIEVYADVFTPLTTSDGAAGLWQPYLYDKGNVQETKWNKETFQYLLSCLSSPDSVRMGIFLQSGYNLCTEPLPDPSFKDTVLGFRKLTQRELDMFPGYSFGWFNTALMVEGKTYLPWLMDWLRQRKVKFYQRKIGSFKELADIGADVIINCSGVRSGDLQPDPELQPGRGQIIKVDAPWLKHWILTHDSSSGVYNSPYIIPGSRLVTVGGVFQIGNWNLQNSSVDHKGIWEAACKLDPSLQHARIVEDWTGLRPARSKVRLERETIRSGPTSFEVIHNYGHGGFGLTIHRGCAEEAARLFGQILEQKGLLAHSKSRL train_WT_idx001844 train +scyllo-inositol NCCCC[C@@H](N)C(=O)O MRVCIIGAGVIGHSTAQSIYQHFHDRIAPLTIEVYADVFTPLTTSDGAAGLWQPYLYDKGNVQETKWNKETFQYLLSCLSSPDSVRMGIFLQSGYNLCTEPLPDPSFKDTVLGFRKLTQRELDMFPGYSFGWFNTALMVEGKTYLPWLMDWLRQRKVKFYQRKIGSFKELADIGADVIINCSGVRSGDLQPDPELQPGRGQIIKVDAPWLKHWILTHDSSSGVYNSPYIIPGSRLVTVGGVFQIGNWNLQNSSVDHKGIWEAACKLDPSLQHARIVEDWTGLRPARSKVRLERETIRSGPTSFEVIHNYGHGGFGLTIHRGCAEEAARLFGQILEQKGLLAHSKSRL train_WT_idx001845 train +glyceraldehyde N[C@H](CO)C(=O)O MRVCIIGAGVIGHSTAQSIYQHFHDRIAPLTIEVYADVFTPLTTSDGAAGLWQPYLYDKGNVQETKWNKETFQYLLSCLSSPDSVRMGIFLQSGYNLCTEPLPDPSFKDTVLGFRKLTQRELDMFPGYSFGWFNTALMVEGKTYLPWLMDWLRQRKVKFYQRKIGSFKELADIGADVIINCSGVRSGDLQPDPELQPGRGQIIKVDAPWLKHWILTHDSSSGVYNSPYIIPGSRLVTVGGVFQIGNWNLQNSSVDHKGIWEAACKLDPSLQHARIVEDWTGLRPARSKVRLERETIRSGPTSFEVIHNYGHGGFGLTIHRGCAEEAARLFGQILEQKGLLAHSKSRL train_WT_idx001846 train +l-arabinose CSCC[C@@H](N)C(=O)O MPKIAVLGAGINGIASALAIQERLPNCEVTIIAEKFSPNTTSDVAAGLIEPFLCDDDVDRIINWTSATISRIHEYQADGNPGAEEQSGYWLQSVKSEPKWLKLMKNVHILTDAEMKQVARRPEHKFGIFYTTWYLEPTPYIKWCTDKFLKNGGKFKKQKIENIDDVARSYDVTVNCTGLGSRALIGDKEVYPTRGQILKVSCPRVKHFFIDDKYYALLNDSTITLGGTFEAHQWDLTINSELSQKILKENIHNIPSLRTAQILSSHVDMRPSRGTVRLQAELGRSLVHNYGHGGSGITLHWGCALECAEIVENVLKMKKSKL train_WT_idx001847 train +l-arabinose O=O MAKIVVIGAGVAGLTTALQLLRKGHEVTIVSEFTPGDLSIGYTSPWAGANWLTFYDGGKLADYDAVSYPILRELARSSPEAGIRLISQRSHVLKRDLPKLEVAMSAICQRNPWFKNTVDSFEIIEDRSRIVHDDVAYLVEFRSVCIHTGVYLNWLMSQCLSLGATVVKRRVNHIKDANLLHSSGSRPDVIVNCSGLFARFLGGVEDKKMYPIRGQVVLVRNSLPFMASFSSTPEKENEDEALYIMTRFDGTSIIGGCFQPNNWSSEPDPSLTHRILSRALDRFPELTKDGPLDIVRECVGHRPGREGGPRVELEKIPGVGFVVHNYGAAGAGYQSSYGMADEAVSYVERALTRPNL train_WT_idx001848 train +l-arabinose C[C@@H](N)C(=O)O MPKIAVLGAGINGIASALAIQERLPNCEVTIIAEKFSPNTTSDVAAGLIEPFLCDDDVDRIINWTSATISRIHEYQADGNPGAEEQSGYWLQSVKSEPKWLKLMKNVHILTDAEMKQVARRPEHKFGIFYTTWYLEPTPYIKWCTDKFLKNGGKFKKQKIENIDDVARSYDVTVNCTGLGSRALIGDKEVYPTRGQILKVSCPRVKHFFIDDKYYALLNDSTITLGGTFEAHQWDLTINSELSQKILKENIHNIPSLRTAQILSSHVDMRPSRGTVRLQAELGRSLVHNYGHGGSGITLHWGCALECAEIVENVLKMKKSKL train_WT_idx001849 train +l-arabinose N[C@H](Cc1ccccc1)C(=O)O MRVVVIGAGVIGLSTALCIHERYHSVLQPLDIKVYADRFTPLTTTDVAAGLWQPYLSDPNNPQEADWSQQTFDYLLSHVHSPNAENLGLFLISGYNLFHEAIPDPSWKDTVLGFRKLTPRELDMFPDYGYGWFHTSLILEGKNYLQWLTERLTERGVKFFQRKVESFEEVAREGADVIVNCTGVWAGALQRDPLLQPGRGQIMKVDAPWMKHFILTHDPERGIYNSPYIIPGTQTVTLGGIFQLGNWSELNNIQDHNTIWEGCCRLEPTLKNARIIGERTGFRPVRPQIRLEREQLRTGPSNTEVIHNYGHGGYGLTIHWGCALEAAKLFGRILEEKKLSRMPPSHL train_WT_idx001850 train +l-arabinose N[C@H](CO)C(=O)O MRVVVIGAGVIGLSTALCIHERYHSVLQPLDIKVYADRFTPLTTTDVAAGLWQPYLSDPNNPQEADWSQQTFDYLLSHVHSPNAENLGLFLISGYNLFHEAIPDPSWKDTVLGFRKLTPRELDMFPDYGYGWFHTSLILEGKNYLQWLTERLTERGVKFFQRKVESFEEVAREGADVIVNCTGVWAGALQRDPLLQPGRGQIMKVDAPWMKHFILTHDPERGIYNSPYIIPGTQTVTLGGIFQLGNWSELNNIQDHNTIWEGCCRLEPTLKNARIIGERTGFRPVRPQIRLEREQLRTGPSNTEVIHNYGHGGYGLTIHWGCALEAAKLFGRILEEKKLSRMPPSHL train_WT_idx001851 train +l-arabinose Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C MRVVVIGAGVIGLSTALCIHERYHSVLQPLDIKVYADRFTPLTTTDVAAGLWQPYLSDPNNPQEADWSQQTFDYLLSHVHSPNAENLGLFLISGYNLFHEAIPDPSWKDTVLGFRKLTPRELDMFPDYGYGWFHTSLILEGKNYLQWLTERLTERGVKFFQRKVESFEEVAREGADVIVNCTGVWAGALQRDPLLQPGRGQIMKVDAPWMKHFILTHDPERGIYNSPYIIPGTQTVTLGGIFQLGNWSELNNIQDHNTIWEGCCRLEPTLKNARIIGERTGFRPVRPQIRLEREQLRTGPSNTEVIHNYGHGGYGLTIHWGCALEAAKLFGRILEEKKLSRMPPSHL train_WT_idx001852 train +l-arabinose Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C MPKIAVLGAGINGIASALAIQERLPNCEVTIIAEKFSPNTTSDVAAGLIEPFLCDDDVDRIINWTSATISRIHEYQADGNPGAEEQSGYWLQSVKSEPKWLKLMKNVHILTDAEMKQVARRPEHKFGIFYTTWYLEPTPYIKWCTDKFLKNGGKFKKQKIENIDDVARSYDVTVNCTGLGSRALIGDKEVYPTRGQILKVSCPRVKHFFIDDKYYALLNDSTITLGGTFEAHQWDLTINSELSQKILKENIHNIPSLRTAQILSSHVDMRPSRGTVRLQAELGRSLVHNYGHGGSGITLHWGCALECAEIVENVLKMKKSKL train_WT_idx001853 train +l-arabinose N[C@H](Cc1cnc[nH]1)C(=O)O MRVVVIGAGVIGLSTALCIHERYHSVLQPLDIKVYADRFTPLTTTDVAAGLWQPYLSDPNNPQEADWSQQTFDYLLSHVHSPNAENLGLFLISGYNLFHEAIPDPSWKDTVLGFRKLTPRELDMFPDYGYGWFHTSLILEGKNYLQWLTERLTERGVKFFQRKVESFEEVAREGADVIVNCTGVWAGALQRDPLLQPGRGQIMKVDAPWMKHFILTHDPERGIYNSPYIIPGTQTVTLGGIFQLGNWSELNNIQDHNTIWEGCCRLEPTLKNARIIGERTGFRPVRPQIRLEREQLRTGPSNTEVIHNYGHGGYGLTIHWGCALEAAKLFGRILEEKKLSRMPPSHL train_WT_idx001854 train +l-arabinose NCCc1c[nH]c2ccc(O)cc12 MTDLEKPNLAGHMFDVGLIGGGISGLAAAKLLSEYKINVLVLEARDRVGGRTYTVRNEHVKWVDVGGAYVGPTQNRILRLSKELGIETYKVNVNERLVQYVKGKTYPFRGAFPPVWNPLAYLDYNNLWRTMDEMGKEIPVDAPWQARHAQEWDKMTMKDLIDKICWTKTAREFAYLFVNINVTSEPHEVSALWFLWYVRQCGGTARIFSVTNGGQERKFVGGSGQVSEQIMGLLGDKVKLSSPVTYIDQTDDNIIVETLNHEHYECKYVISAIPPILTAKIHFKPELPPERNQLIQRLPMGAVIKCMVYYKEAFWKKKDYCGCMIIEDEEAPIAITLDDTKPDGSLPAIMGFILARKADRQAKLHKDIRKRKICELYAKVLGSQEALYPVHYEEKNWCEEQYSGGCYTAYFPPGIMTQYGRVIRQPVGRIYFAGTETATQWSGYMEGAVEAGERAAREVLNALGKVAKKDIWVEEPESKDVPAIEITHTFLERNLPSVPGLLKITGVSTSVALLCFVLYKIKKLPC train_WT_idx001855 train +nadp+ Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C MSDNDELQQIAHLRREYTKGGLRRRDLPADPLTLFERWLSQACEAKLADPTAMVVATVDEHGQPYQRIVLLKHYDEKGMVFYTNLGSRKAHQIENNPRVSLLFPWHTLERQVMVIGKAERLSTLEVMKYFHSRPRDSQIGAWVSKQSSRISARGILESKFLELKQKFQQGEVPLPSFWGGFRVSLEQIEFWQGGEHRLHDRFLYQRENDAWKIDRLAP train_WT_idx001857 train +nadp+ CN MLGNFRFDDMVEKLSRRVAGQTSRRSVIGKLGTAMLGIGLVPLLPVDRRGRVSRANAADAPAGTDPRAKWVPQDNDIQACDYWRHCSIDGNICDCSGGSLTNCPPGTKLATASWVASCYNPTDGQSYLIAYRDCCGYNVSGRCPCLNTEGELPVYRPEFANDIIWCFGAEDDAMTYHCTISPIVGKAS train_WT_idx001858 train +nadp+ CN MALPPNFMPLFRASLIGLGLGCSALALAASAQDAPEAETQAQETQGQAAARAAAADLAAGQDDEPRILEAPAPDARRVYVNDPAHFAAVTQQFVIDGEAGRVIGMIDGGFLPNPVVADDGSFIAHASTVFSRIARGERTDYVEVFDPVTLLPTADIELPDAPRFLVGTYPWMTSLTPDGKTLLFYQFSPAPAVGVVDLEGKAFKRMLDVPDCYHIFPTAPDTFFMHCRDGSLAKVAFGTEGTPEITHTEVFHPEDEFLINHPAYSQKAGRLVWPTYTGKIHQIDLSSGDAKFLPAVEALTEAERADGWRPGGWQQVAYHRALDRIYLLVDQRDEWRHKTASRLLVVLDAKTGERLAKFEMGHEIDSINVSQDEKPLLYALSTGDKTLYIHDAESGEELRSVNQLGHGPQVITTADMG train_WT_idx001859 train +d-talose O=C([O-])C1=NCCC1 MTALSPIPVFDAADTAALLAYPALLATLGQAVADYAAGEIVSPERLVVPLQAGGVMLSMPSSARDLATHKLVNVCPGNGARGLPTILGQVTAYDASTGEMRFALDGPTVTGRRTAAVTALGIQALHGAAPRDILLIGTGKQAANHAEALAAIFPEARLHVRGTSADSAAAFCAAHRAQAPRLVPLDGDAIPDAIDVVVTLTTSRTPVYREAAREGRLVVGVGAFTADAAEIDANTVRASRLVVDDPAGARHEAGDLIVAQVDWQHVASLADVLGGTFDRSGPLLFKSVGCAAWDLAACRTARDALAARRAG train_WT_idx001860 train +d-talose N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MTALSPIPVFDAADTAALLAYPALLATLGQAVADYAAGEIVSPERLVVPLQAGGVMLSMPSSARDLATHKLVNVCPGNGARGLPTILGQVTAYDASTGEMRFALDGPTVTGRRTAAVTALGIQALHGAAPRDILLIGTGKQAANHAEALAAIFPEARLHVRGTSADSAAAFCAAHRAQAPRLVPLDGDAIPDAIDVVVTLTTSRTPVYREAAREGRLVVGVGAFTADAAEIDANTVRASRLVVDDPAGARHEAGDLIVAQVDWQHVASLADVLGGTFDRSGPLLFKSVGCAAWDLAACRTARDALAARRAG train_WT_idx001861 train +d-xylose O=C(O)[C@@H]1CCCN1 MTALSPIPVFDAADTAALLAYPALLATLGQAVADYAAGEIVSPERLVVPLQAGGVMLSMPSSARDLATHKLVNVCPGNGARGLPTILGQVTAYDASTGEMRFALDGPTVTGRRTAAVTALGIQALHGAAPRDILLIGTGKQAANHAEALAAIFPEARLHVRGTSADSAAAFCAAHRAQAPRLVPLDGDAIPDAIDVVVTLTTSRTPVYREAAREGRLVVGVGAFTADAAEIDANTVRASRLVVDDPAGARHEAGDLIVAQVDWQHVASLADVLGGTFDRSGPLLFKSVGCAAWDLAACRTARDALAARRAG train_WT_idx001862 train +nad+ O=C(O)C1CSCN1 MSVGFIGAGQLAFALAKGFTAAGVLAAHKIMASSPDMDLATVSALRKMGVKLTPHNKETVQHSDVLFLAVKPHIIPFILDEIGADIEDRHIVVSCAAGVTISSIEKKLSAFRPAPRVIRCMTNTPVVVREGATVYATGTHAQVEDGRLMEQLLSSVGFCTEVEEDLIDAVTGLSGSGPAYAFTALDALADGGVKMGLPRRLAVRLGAQALLGAAKMLLHSEQHPGQLKDNVSSPGGATIHALHVLESGGFRSLLINAVEASCIRTRELQSMADQEQVSPAAIKKTILDKVKLDSPAGTALSPSGHTKLLPRSLAPAGKD train_WT_idx001864 train +nad+ N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21 MSKLISDAIAAEDASKWNTSYELYPPRSEKAEEDMMKVLVPNFMHQSPVFLDLTWGAGGRTSGTTMRLCKDLQHAHPDTPINMHITCTNTPKGLIKETLEFAKTHGIRNILALRGDPPSGEEFQVDPDGFACARDLVRYIRDTYGDYFCVSVAGYPEGHPSRIAENGTISHEDHQKELEYLKEKVDAGASFIITQLFYDASLYVKFVKRCREVGITVPILAGLLPITTYAGFVRMVSLCKTSVPSDVKKRVEELKENPDGLKEYGVEQCVQMIECIRASGLDYHHLHFYTLNNSAQIFKILKRLNALVE train_WT_idx001865 train +nad+ CC1=CC(=O)c2ccccc2C1=O MSFFHASQRDALNQSLAEVQGQINVSFEFFPPRTSEMEQTLWNSIDRLSSLKPKFVSVTYGANSGERDRTHSIIKGIKDRTGLEAAPHLTCIDATPDELRTIARDYWNNGIRHIVALRGDLPPGSGKPEMYASDLVTLLKEVADFDISVAAYPEVHPEAKSAQADLLNLKRKVDAGANRAITQFFFDVESYLRFRDRCVSAGIDVEIIPGILPVSNFKQAKKFADMTNVRIPAWMAQMFDGLDDDAETRKLVGANIAMDMVKILSREGVKDFHFYTLNRAEMSYAICHTLGVRPGL train_WT_idx001866 train +l-malate N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSFFHASQRDALNQSLAEVQGQINVSFEFFPPRTSEMEQTLWNSIDRLSSLKPKFVSVTYGANSGERDRTHSIIKGIKDRTGLEAAPHLTCIDATPDELRTIARDYWNNGIRHIVALRGDLPPGSGKPEMYASDLVTLLKEVADFDISVAAYPEVHPEAKSAQADLLNLKRKVDAGANRAITQFFFDVESYLRFRDRCVSAGIDVEIIPGILPVSNFKQAKKFADMTNVRIPAWMAQMFDGLDDDAETRKLVGANIAMDMVKILSREGVKDFHFYTLNRAEMSYAICHTLGVRPGL train_WT_idx001867 train +l-malate O=C([O-])C1=NCCC1 MIRMTLDEVRELAVRILRRHAFSEAHVQAVADTLVAGERDECASHGIWRLLGCIATLKAGKVSADAEPELHDIAPGLLRVDAHGGFSQCAFRLGLPHLLEKARSQGIAAMAVNRCVHFSALWVEVEALTEAGLVALATTPSHAWVAPAGGRKPIFGTNPIAFGWPRPDGPPFVFDFATSAVARGEIQLHERAGKPIPLGWGVDEQGEPTTDASAALRGAMLTFGGHKGSALAAMVELLAGPLIGDLTSAESLAYDEGSRSSPYGGELLIAIDPRRMLGASAEEHLARAETLFEGIVEQGARLPSQRRFEARERSARDGVTIPEALHRELLALLE train_WT_idx001869 train +l-malate O=C(O)[C@@H]1CCCN1 MIRMTLDEVRELAVRILRRHAFSEAHVQAVADTLVAGERDECASHGIWRLLGCIATLKAGKVSADAEPELHDIAPGLLRVDAHGGFSQCAFRLGLPHLLEKARSQGIAAMAVNRCVHFSALWVEVEALTEAGLVALATTPSHAWVAPAGGRKPIFGTNPIAFGWPRPDGPPFVFDFATSAVARGEIQLHERAGKPIPLGWGVDEQGEPTTDASAALRGAMLTFGGHKGSALAAMVELLAGPLIGDLTSAESLAYDEGSRSSPYGGELLIAIDPRRMLGASAEEHLARAETLFEGIVEQGARLPSQRRFEARERSARDGVTIPEALHRELLALLE train_WT_idx001870 train +l-malate O=C(O)[C@@H]1CCCCN1 MIRMTLDEVRELAVRILRRHAFSEAHVQAVADTLVAGERDECASHGIWRLLGCIATLKAGKVSADAEPELHDIAPGLLRVDAHGGFSQCAFRLGLPHLLEKARSQGIAAMAVNRCVHFSALWVEVEALTEAGLVALATTPSHAWVAPAGGRKPIFGTNPIAFGWPRPDGPPFVFDFATSAVARGEIQLHERAGKPIPLGWGVDEQGEPTTDASAALRGAMLTFGGHKGSALAAMVELLAGPLIGDLTSAESLAYDEGSRSSPYGGELLIAIDPRRMLGASAEEHLARAETLFEGIVEQGARLPSQRRFEARERSARDGVTIPEALHRELLALLE train_WT_idx001871 train +l-malate N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MVRPLNCIVAVSQNMGIGKNGDLPWPPLRNEFQYFQRMTTVSSVEGKQNLVIMGRKTWFSIPEKNRPLKDRINIVLSRELKEPPKGAHFLAKSLDDALELIEDPELTNKVDVVWIVGGSSVYKEAMNKPGHVRLFVTRIMQEFESDAFFPEIDFEKYKLLPEYPGVPLDVQEEKGIKYKFEVYEKNN train_WT_idx001872 train +l-malate N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2 MERSSNEVSNPVAGNFVFPSNATFGMGDRVRKKSGAAWQGQIVGWYCTNLTPEGYAVESEAHPGSVQIYPVAALERIN train_WT_idx001873 train +l-malate N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2 MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPGRKNIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNSHSYCFEILERR train_WT_idx001874 train +fumarate N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2 MMEQVCDVFDIYAICACCKVESKNEGKKNEVFNNYTFRGLGNKGVLPWKCNSLDMKYFRAVTTYVNESKYEKLKYKRCKYLNKETVDNVNDMPNSKKLQNVVVMGRTNWESIPKKFKPLSNRINVILSRTLKKEDFDEDVYIINKVEDLIVLLGKLNYYKCFIIGGSVVYQEFLEKKLIKKIYFTRINSTYECDVFFPEINENEYQIISVSDVYTSNNTTLDFIIYKKTNNKMLNEQNCIKGEEKNNDMPLKNDDKDTCHMKKLTEFYKNVDKYKINYENDDDDEEEDDFVYFNFNKEKEEKNKNSIHPNDFQIYNSLKYKYHPEYQYLNIIYDIMMNGNKQSDRTGVGVLSKFGYIMKFDLSQYFPLLTTKKLFLRGIIEELLWFIRGETNGNTLLNKNVRIWEANGTREFLDNRKLFHREVNDLGPIYGFQWRHFGAEYTNMYDNYENKGVDQLKNIINLIKNDPTSRRILLCAWNVKDLDQMALPPCHILCQFYVFDGKLSCIMYQRSCDLGLGVPFNIASYSIFTHMIAQVCNLQPAQFIHVLGNAHVYNNHIDSLKIQLNRIPYPFPTLKLNPDIKNIEDFTISDFTIQNYVHHEKISMDMAA train_WT_idx001875 train +fumarate N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MNQQKSLTLIVALTTSYGIGRSNSLPWKLKKEISYFKRVTSFVPTFDSFESMNVVLMGRKTWESIPLQFRPLKGRINVVITRNESLDLGNGIHSAKSLDHALELLYRTYGSESSVQINRIFVIGGAQLYKAAMDHPKLDRIMATIIYKDIHCDVFFPLKFRDKEWSSVWKKEKHSDLESWVGTKVPHGKINEDGFDYEFEMWTRDL train_WT_idx001876 train +fumarate CN(Cc1cnc2nc(=N)[nH]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1 MDWQKSLTLIVALTLSRGIGLKNDLPWKLKSDMMFFSRVTSGLLVTRSTGQMNVVLMGRKTWESLPAHSRPLKNRINVVISRQEVLDLGGGAYHARSLDDALALLSQIYDSTSKIQLNRVFVIGGGELYKAAMEHSRLNRIIATVIHNEVDCDVFFPIDFRSSQSCLPWRKQDHSVLEAWVGSKVPQGKINENGFIYEFEMWIRDI train_WT_idx001879 train +fumarate COc1cc(Cc2c[nH]c(=N)[nH]c2=N)cc(OC)c1OC MVGSLNCIVAVSQNMGIGKNGDLPWPPLRNEFRYFQRMTTTSSVEGKQNLVIMGKKTWFSIPEKNRPLKGRINLVLSRELKEPPQGAHFLSRSLDDALKLTEQPELANKVDMVWIVGGSSVYKEAMNHPGHLKLFVTRIMQDFESDTFFPEIDLEKYKLLPEYPGVLSDVQEEKGIKYKFEVYEKND train_WT_idx001880 train +fumarate N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2 MTAFLWAQDRDGLIGKDGHLPWHLPDDLHYFRAQTVGKIMVVGRRTYESFPKRPLPERTNVVLTHQEDYQAQGAVVVHDVAAVFAYAKQHPDQELVIAGGAQIFTAFKDDVDTLLVTRLAGSFEGDTKMIPLNWDDFTKVSSRTVEDTNPALTHTYEVWQKKA train_WT_idx001881 train +fumarate N=c1nc(O)c2nc(CNc3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1 MTAFLWAQDRDGLIGKDGHLPWHLPDDLHYFRAQTVGKIMVVGRRTYESFPKRPLPERTNVVLTHQEDYQAQGAVVVHDVAAVFAYAKQHPDQELVIAGGAQIFTAFKDDVDTLLVTRLAGSFEGDTKMIPLNWDDFTKVSSRTVEDTNPALTHTYEVWQKKA train_WT_idx001882 train +fumarate N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MVGSLNCIVAVSQNMGIGKNGDLPWPPLRNEFRYFQRMTTTSSVEGKQNLVIMGKKTWFSIPEKNRPLKGRINLVLSRELKEPPQGAHFLSRSLDDALKLTEQPELANKVDMVWIVGGSSVYKEAMNHPGHLKLFVTRIMQDFESDTFFPEIDLEKYKLLPEYPGVLSDVQEEKGIKYKFEVYEKND train_WT_idx001883 train +mg2+ Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C MNMLVINGTPRKHGRTRIAASYIAALYHTDLIDLSEFVLPVFNGEAEQSELLKVQELKQRVTKADAIVLLSPEYHSGMSGALKNALDFLSSEQFKYKPVALLAVAGGGKGGINALNNMRTVMRGVYANVIPKQLVLDPVHIDVENATVAENIKESIKELVEELSMFAKAGNPGV train_WT_idx001884 train +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAVKKIAIFGATGQTGLTTLAQAVQAGYEVTVLVRDSSRLPSEGPRPAHVVVGDVLQAADVDKTVAGQDAVIVLLGTRNDLSPTTVMSEGARNIVAAMKAHGVDKVVACTSAFLLWDPTKVPPRLQAVTDDHIRMHKVLRESGLKYVAVMPPHIGDQPLTGAYTVTLDGRGPSRVISKHDLGHFMLRCLTTDEYDGHSTYPSHQYQ train_WT_idx001885 train +nad+ Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C MAVKKIAIFGATGQTGLTTLAQAVQAGYEVTVLVRDSSRLPSEGPRPAHVVVGDVLQAADVDKTVAGQDAVIVLLGTRNDLSPTTVMSEGARNIVAAMKAHGVDKVVACTSAFLLWDPTKVPPRLQAVTDDHIRMHKVLRESGLKYVAVMPPHIGDQPLTGAYTVTLDGRGPSRVISKHDLGHFMLRCLTTDEYDGHSTYPSHQYQ train_WT_idx001886 train +nad+ C[C@H](O)[C@H](O)C1=Nc2c(O)nc(=N)[nH]c2NC1 MEAPAAVVTGAAKRIGRAIAVKLHQTGYRVVIHYHNSAEAAVSLADELNKERSNTAVVCQADLTNSNVLPASCEEIINSCFRAFGRCDVLVNNASAFYPTPLVQGDHEDNSNGKTVETQVAELIGTNAIAPFLLTMSFAQRQKGTNPNCTSSNLSIVNLCDAMVDQPCMAFSLYNMGKHALVGLTQSAALELAPYGIRVNGVAPGVSLLPVAMGEEEKDKWRRKVPLGRREASAEQIADAVIFLVSGSAQYITGSIIKVDGGLSLVHA train_WT_idx001887 train +nad+ C[C@H](O)[C@H](O)c1cnc2[nH]c(=N)nc(O)c2n1 MTTSPTAPVALVTGAAKRLGSSIAEALHAEGYTVCLHYHRSAADASTLAATLNARRPNSAITVQADLSNVATASFSETDGSVPVTLFSRCSALVDACYMHWGRCDVLVNNASSFYPTPLLRKDAGEGGSSVGDKESLEVAAADLFGSNAIAPYFLIKAFAQRVADTRAEQRGTSYSIVNMVDAMTSQPLLGYTMYTMAKEALEGLTRSAALELASLQIRVNGVSPGLSVLPDDMPFSVQEDYRRKVPLYQRNSSAEEVSDVVIFLCSPKAKYITGTCIKVDGGYSLTRA train_WT_idx001888 train +nad+ N=c1nc(O)c2nc(CNc3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1 MTTSPTAPVALVTGAAKRLGSSIAEALHAEGYTVCLHYHRSAADASTLAATLNARRPNSAITVQADLSNVATASFSETDGSVPVTLFSRCSALVDACYMHWGRCDVLVNNASSFYPTPLLRKDAGEGGSSVGDKESLEVAAADLFGSNAIAPYFLIKAFAQRVADTRAEQRGTSYSIVNMVDAMTSQPLLGYTMYTMAKEALEGLTRSAALELASLQIRVNGVSPGLSVLPDDMPFSVQEDYRRKVPLYQRNSSAEEVSDVVIFLCSPKAKYITGTCIKVDGGYSLTRA train_WT_idx001889 train +nad+ CC(O)C(O)C1CNc2[nH]c(=N)nc(O)c2N1 MAAAAAAGEARRVLVYGGRGALGSRCVQAFRARNWWVASVDVVENEEASASIIVKMTDSFTEQADQVTAEVGKLLGEEKVDAILCVAGGWAGGNAKSKSLFKNCDLMWKQSIWTSTISSHLATKHLKEGGLLTLAGAKAALDGTPGMIGYGMAKGAVHQLCQSLAGKNSGMPPGAAAIAVLPVTLDTPMNRKSMPEADFSSWTPLEFLVETFHDWITGKNRPSSGSLIQVVTTEGRTELTPAYF train_WT_idx001890 train +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAASGEARRVLVYGGRGALGSRCVQAFRARNWWVASIDVVENEEASASVIVKMTDSFTEQADQVTAEVGKLLGDQKVDAILCVAGGWAGGNAKSKSLFKNCDLMWKQSIWTSTISSHLATKHLKEGGLLTLAGAKAALDGTPGMIGYGMAKGAVHQLCQSLAGKNSGMPSGAAAIAVLPVTLDTPMNRKSMPEADFSSWTPLEFLVETFHDWITGNKRPNSGSLIQVVTTDGKTELTPAYF train_WT_idx001891 train +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSEMDAVNKIRELRDAFGSFMTGVTVVTTCKDDGTPLGFTANSFASVSLDPALLLVSIAKTSSNYHNFADASHFAINILAEEQKDVSNIFARPSDDRFAQLVWAKSEYQNPLIDGVSAWFDCTTYQVVDAGDHAILIGKVENFTSAGFAGLGYYRGAYFTPAKSSTDVISSMKVMMMALIGHENKILLEQTADHKWALPHLMVEKDGAEKALEKIFATYQPEASPSFIYSVYDDVTTQQQYIAFLCNTPVPTAHKGQFVDLNDLEKLTFTDSALQSMLMRYRKENYLKTYGVYYGNHTSGTVRQIVKEGV train_WT_idx001892 train +atp N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 SRLPPATRDKLADEITFFPA train_WT_idx001893 train +mn2+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MKIISAEQVHQNLNFEELIPLLKQSFSRPFSMPQRQVYSLAPEQSENHDAFALLPSWNEEVIGNKAFTYFPDNAKKHDLPGLFSKIMLFKRQTGEPLALVDGTSVTYWRTAAISALASQLLSRKNSQHLMLFGTGNLASYLVKAHLTVRDIKQVTLWGRNAKKVSKLIADFSILYPAVTFKTSVDVNAEVASADIICCATGAKTPLFDGNSVSAGCHIDCLGNHMTDARECDTTTILRARVFVDSLTNTLNEAGELLIPMAEDAFNKDEIVGELADMCKTPSMLRQSSDEITLFKSVGTAISDLVAAHSVVEKLAD train_WT_idx001894 train +nadp+ O=C([O-])C1=NCCC1 MQVIDAEAVHQALDFPSLTAALRDTFAQPAGMPQRQVFPLDDSSHSDAFAVLPAWNQKTIAVKAFTYFPGNPKKSPELESLYSKILIFNRETGEPQALVDGTSVTYWRTAAISALASQYLSRSDAKHLLLFGTGRLATFMALAHASVRQLKTITVWGRSPDKVDKTISAIQAAAPQIEVKACEDLPKAVAAADIISCATGAPAPLFDSAWVAPGTHVDLVGNHNHDRRECDSELVVKAEVYVDAKVNVFAEAGELLIPVSEGVFELSQVKGELADLCRGDIPGRQGEQGITLFKSVGTALADLVGAQLVYEKQA train_WT_idx001895 train +nad+ O=C([O-])C1=NCCC1 MTQFDIIPFDAGDALLDWIGLTDALAEGHNLPRAEIADTFLYRGKDTLLNRAAWIDGLGLAVKSATIFPDNPAKGAPMVNGGVSLYADDHGALEALVDFHLVTKWKTAGDSLLAARRLARPDSRKILIVGAGTQGRGLHAAYRAAFPDAEFTVWNRSAPNAQAMARDIDGLRIADDLEAAVRDADIITSATMSTEPLIKGAWLQPGQHLDLIGAYRPDMREVDDTALTRARVFVDSLDTTVEHIGELKIPMAQGVLSASDIVADYYDLGAFTRQSEDDITLFKNGGGAHLDLMTSRYILDRWRAHR train_WT_idx001896 train +nad+ O=C([O-])C1=NCCC1 MSPIPIIPFSEGEAVLDWIGLTDALAAGHLLPKAEIADTFLYRDPDTLLNRAAWIDGLGLAVKSATIFPGNTAQGLSSVNGGVTLYCDRTGTLEAIVDFHLVTKWKTAGDSLLAARRLARADSRTILIVGAGTQARALHSAYSALFPHAQFTVWNRTAQNAEQLAREIPGIAIAEDLETAVRAADIVTAATMTTTPLIHGAWLQPGQHIDLIGAYRPDMREVDDDALQRTRVFVDSLDTTVDHIGELKIPIAAGAFSADQIVADYYAPESFKRQGDDEITLFKNGGGAHLDLMTSRFILERWQAQSA train_WT_idx001897 train +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MLVISANEQRNLVNMNEVIEYAALALKEFSAERTITPIRGSLPFANEQNTALIMPSVAEGLEALGVKIVTVVPQNKQIGKKTINGIVMLSDFQAGEPLALLEGSYLTMIRTGALSGVATKYLARHNAKTLCIIGTGEQAKGIAEAIFAVRDIEKVILYNRTEEKAYAFAQYIQEKFGKPAYVYKDPNEAVREADIIVTTTNATTPVFSEILQKGVHVNAVGSFRPSMQELPSHAIAKANKVVVESKEAALDETGDLQVPIKEGLFKANAIHAELGQIISGEKAGRENDEEITIFKSVGLAVVDIIVAKYLYERALEQGVGNKIEF train_WT_idx001898 train +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MLVISANEQRNLVNMNEVIEYAALALKEFSAERTITPIRDSLPFANEQNTALIMPSVAEGLEALGLKVVTVVPENKKIGKKTINGIVMLSDFQTGEPLALLEGSYLTMIRTGALSGVATKHLARHNAKTLCIIGTGEQAKGIAEAVFAVRDIEKVILYNRTEEKAYAFSQYIQEKFNKPAYVYTSANEAISEADIIATTTNASTPVFSKKLQKGVHVNAVGSFRPSMQELPSHAIANATKVVVESKEAALEETGDLQVPIQEGLFKSSDIHAELGQIISGEKAGRESDEEVTVFKSVGLAVVDIIVAKYLYERAVERGVGERIEF train_WT_idx001899 train +nad+ O=C([O-])C1=NCCC1 MAGAPGRRRSVRRRAALPALPATKQTQPPKQHERAAEAPSPEPQADTPYRTPTMTTPVFDAAQTARVTPFAELVDALRTAALDADAGRIESPARLVVPLNEGGVMLSMPASAADLAIHKLVTVCPRNRGGDLPTIQGQVSVVDPATGAPLFALDGPTVTGRRTAAVTLLALRTFVAAAPRDVLLIGTGTQAAHHVEALAALFPGVRVRVKARAPAQAAAFCARLRAVLPTLEPLGGDTLPETLDAVITATTSATPVYDDAARAGRLVVGVGAFTPGAAEVGARTIAGSALYVDDPAGARHEAGDLIVAGVDWARVRSLADALRATVSTPASNASPAPGAPVFFKSVGCAAWDLAACRVARAVTSRTRACT train_WT_idx001900 train +(s)-2-acetolactate O=C([O-])C1=NCCC1 MSDTTTLTIEALFQRVESIFLRAGLNAVQSGALARVITAGERDACKSHGIYRIEGALRTVKAAKVKPDAIPEVAEDDGTAIVKVNAMGGFANPAFELGLPALAERAKRLGLAALVINDCTHFSALWPEVEGLTSNGLAGLVMCPSYSTVAPTGGTKPLLGTNPFAFGWPRKDTSPYVFDFATSVAARGEIELHRRARKSLPEGWAVDADGNPTTDPEAALAGAMLPFGGHKGSAIGTMIELLAGIMIGDLTSPEVLDYLGTTTLAPFHGELIVAFSPEAFAKGRPGDPFQRAEVLFEAIIGQGARLPSGRRFAARAKSESEGITLTAAEMAGLDRLLEKGLDAVS train_WT_idx001902 train +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAEPIDAVVLSLDEVHALALRVLTHHGLSDAHARAIANVITQGQRDECHSHGVYRLLVCVRSLRKGKVDPQAVPTLRRLSSSIVAVDAHRGFSLLSFETGLPVLVEMTKQHGIAAMVINRCYHFSALWPEVEAIAAEGLVGIAMNPSHSWVAPEGGKEPVFGTNPIAFAWPRPGGMPFVFDFATSAIARGDIELHAKQGKPIPPEWAIDAQGRPTTDPQAALQGAMRTFGGHKGSALAAMVELLGGALIGDLTSRESMDFDEGVGATPCHGELAIAFDPKVFLGDDLDAGLARGERMFDSIVAQGARLPSQRRFDARARSIANGVRIPRALYDEIVALLD train_WT_idx001904 train +l-malate N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSPIPIIPFSEGEAVLDWIGLTDALAAGHLLPKAEIADTFLYRDPDTLLNRAAWIDGLGLAVKSATIFPGNTAQGLSSVNGGVTLYCDRTGTLEAIVDFHLVTKWKTAGDSLLAARRLARADSRTILIVGAGTQARALHSAYSALFPHAQFTVWNRTAQNAEQLAREIPGIAIAEDLETAVRAADIVTAATMTTTPLIHGAWLQPGQHIDLIGAYRPDMREVDDDALQRTRVFVDSLDTTVDHIGELKIPIAAGAFSADQIVADYYAPESFKRQGDDEITLFKNGGGAHLDLMTSRFILERWQAQSA train_WT_idx001905 train +l-malate O=C([O-])C1=NCCC1 MSIEIIGPEAEAHLSWDGLTTALTQGHKLPRAEVADIFLYRGKDTVLSRAAWIDGLGQLVKTATIFPGNGAAGKPTVNGAVTLYSDRDGTLEALVDFHLVTKWKTAGDSLLAAKRLARRDSREILLVGAGNVARSMIEAYGSHFPDARFTVWNRSADKARAMEGPQVRATEDLEAAVRAADIICTATMSQEPVVKGEWLKPGTHLDLIGAYRPDMREVDDEALRRATVFVDSRKTTIGHIGEIQDPLDRGILTEADIRADYYDLASGLYARRSDEEITLAKNGGGAHLDLMTASYIAAMWRQR train_WT_idx001906 train +nad+ O=C([O-])C1=NCCC1 MLVISANEQRNLVNMNEVIEYAALALKEFSAERTITPIRDSLPFANEQNTALIMPSVAEGLEALGLKVVTVVPENKKIGKKTINGIVMLSDFQTGEPLALLEGSYLTMIRTGALSGVATKHLARHNAKTLCIIGTGEQAKGIAEAVFAVRDIEKVILYNRTEEKAYAFSQYIQEKFNKPAYVYTSANEAISEADIIATTTNASTPVFSKKLQKGVHVNAVGSFRPSMQELPSHAIANATKVVVESKEAALEETGDLQVPIQEGLFKSSDIHAELGQIISGEKAGRESDEEVTVFKSVGLAVVDIIVAKYLYERAVERGVGERIEF train_WT_idx001908 train +nad+ O=C([O-])C1=NCCC1 MLVISANEQRNLVNMNEVIAYAALALKEFSAERTITPIRGSLPFANEKNTALIMPSVAEGLEALGLKVVTVVPENKKIGKKTINGIVMLSDFQTGEPLALLEGSYLTMIRTGALSGVATKHLARHNAKTLCIIGTGEQAKGIAEAVFAVRDIEKVILYNRTEEKAYAFSQYIQEKFGKPAYVHTNANEAISEADIIVTTTNASTPVFSEKLQKGVHVNAVGSFKPSMQELPSHAIVGANKVVVESKEAALDETGDLQVPIKEGLFKANAIHAELGQIISGEKAGRENDEEITVFKSVGLAVVDIIVAKYLYEKAVESGVGNKIEF train_WT_idx001909 train +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MTALSRIPAFDAAETAALLDYPALLATLTHTVAEYAAGEIVSPERLVVPLQGGGVMLSMPSSARDLASHKLVNVCPGNAARGLPTILGQVSAYDATTGEMRFVLDGPTVTGRRTAAITALGIQALHGAAPRDILLIGTGKQAANHAEALAAIFPDARLHVRGSRAGSAAAFCAAHRAQAPQLAPLDGDAIPDAIDVVVTLTTSRTPVYREAAREGRLVVGVGAFTADAAEIDADTVRHSRLVVDDPAGARHEAGDLIVAQVDWQRVASLADVLRGAFERSGPLLFKTVGCAAWDLAACRTARDALDARRGG train_WT_idx001912 train +nadh O=C([O-])C1=NCCC1 MTTAVLDAAQTARVTPFAELTDALRTAALDAAAGRIASPARLVVPLNEGGVMLSMPASAPDLAIHKLVTVCPRNRGSGLPTIQGQVSVVDPTTGAPLFALDGPTVTGRRTAAVTLLAMRTFLAAAPRDVLLIGTGTQAAHHVDALAALFPGVRVRVKARTAAQAAAFCERLRTVLPTLEPLGGDALPDALDAIITSTTSATPVYDEEARAGRLVVGVGAFTPEAAEVGARTIAGSALYVDDPAGARHEAGDLIVAGVDWARVRSLADALRAPAATRASASASTASDGPASGLPVFFKSVGCAAWDLAACRVAREFISRTRACT train_WT_idx001913 train +(r,r)-butane-2,3-diol O=C([O-])C1=NCCC1 MKIISAEQVHQNLNFEELIPLLKQSFSRPFSMPQRQVYSLAPEQSENHDAFALLPSWNEEVIGNKAFTYFPDNAKKHDLPGLFSKIMLFKRQTGEPLALVDGTSVTYWRTAAISALASQLLSRKNSQHLMLFGTGNLASYLVKAHLTVRDIKQVTLWGRNAKKVSKLIADFSILYPAVTFKTSVDVNAEVASADIICCATGAKTPLFDGNSVSAGCHIDCLGNHMTDARECDTTTILRARVFVDSLTNTLNEAGELLIPMAEDAFNKDEIVGELADMCKTPSMLRQSSDEITLFKSVGTAISDLVAAHSVVEKLAD train_WT_idx001914 train +erythro-2,3-butanediol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MKIISAEQVHQNLNFEELIPLLKQSFSRPFSMPQRQVYSLAPEQSENHDAFALLPSWNEEVIGNKAFTYFPDNAKKHDLPGLFSKIMLFKRQTGEPLALVDGTSVTYWRTAAISALASQLLSRKNSQHLMLFGTGNLASYLVKAHLTVRDIKQVTLWGRNAKKVSKLIADFSILYPAVTFKTSVDVNAEVASADIICCATGAKTPLFDGNSVSAGCHIDCLGNHMTDARECDTTTILRARVFVDSLTNTLNEAGELLIPMAEDAFNKDEIVGELADMCKTPSMLRQSSDEITLFKSVGTAISDLVAAHSVVEKLAD train_WT_idx001916 train +nad+ O=C(O)[C@@H]1CCCN1 MKIISAEQVHQNLNFEELIPLLKQSFSRPFSMPQRQVYSLAPEQSENHDAFALLPSWNEEVIGNKAFTYFPDNAKKHDLPGLFSKIMLFKRQTGEPLALVDGTSVTYWRTAAISALASQLLSRKNSQHLMLFGTGNLASYLVKAHLTVRDIKQVTLWGRNAKKVSKLIADFSILYPAVTFKTSVDVNAEVASADIICCATGAKTPLFDGNSVSAGCHIDCLGNHMTDARECDTTTILRARVFVDSLTNTLNEAGELLIPMAEDAFNKDEIVGELADMCKTPSMLRQSSDEITLFKSVGTAISDLVAAHSVVEKLAD train_WT_idx001917 train +nadp+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKIISAEQVHQNLNFEELIPLLKQSFSRPFSMPQRQVYSLAPEQSENHDAFALLPSWNEEVIGNKAFTYFPDNAKKHDLPGLFSKIMLFKRQTGEPLALVDGTSVTYWRTAAISALASQLLSRKNSQHLMLFGTGNLASYLVKAHLTVRDIKQVTLWGRNAKKVSKLIADFSILYPAVTFKTSVDVNAEVASADIICCATGAKTPLFDGNSVSAGCHIDCLGNHMTDARECDTTTILRARVFVDSLTNTLNEAGELLIPMAEDAFNKDEIVGELADMCKTPSMLRQSSDEITLFKSVGTAISDLVAAHSVVEKLAD train_WT_idx001918 train +nadp+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSAQIIDGKIISQTVRQEVAARVKARTDAGLRAPGLAVVLVGQDPASQIYVGSKRKACEEVGFISKSFDLPSSASEQQLLDLIDELNQDPTMDGILVQLPLPAGMDCTRILERIDPEKDVDGFHPYNVGRLSQRIPKLRSCTPKGIITLLERYNIEVRGKHAVIVGASNIVGRPMTLELLLAGATTTTCHRFTQDLEGHIRQADILVVAVGKPNFIPGGWIKEGATVIDVGINRLENGKLCGDVEFDVACQRAKYITPVPGGVGPMTVASLIENTLLACEQYHSA train_WT_idx001919 train +nadp+ N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21 MPSAQIIDGKAIAAAIRSELKDKVAALRELYGGRVPGLASIIVGQRMDSKKYVQLKHKAAAEVGMASFNVELPEDISQEVLEVNVEKLNNDPNCHGIIVQLPLPKHLNENRAIEKIHPHKDADALLPVNVGLLHYKGREPPFTPCTAKGVIVLLKRCGIEMAGKRAVVLGRSNIVGAPVAALLMKENATVTIVHSGTSTEDMIDYLRTADIVIAAMGQPGYVKGEWIKEGAAVVDVGTTPVPDPSRKDGYRLVGDVCFEEAAARAAWISPVPGGVGPMTIAMLLENTLEAFKAALGVS train_WT_idx001920 train +nadp+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MPSAQIIDGKAIAAAIRSELKDKVAALRELYGGRVPGLASIIVGQRMDSKKYVQLKHKAAAEVGMASFNVELPEDISQEVLEVNVEKLNNDPNCHGIIVQLPLPKHLNENRAIEKIHPHKDADALLPVNVGLLHYKGREPPFTPCTAKGVIVLLKRCGIEMAGKRAVVLGRSNIVGAPVAALLMKENATVTIVHSGTSTEDMIDYLRTADIVIAAMGQPGYVKGEWIKEGAAVVDVGTTPVPDPSRKDGYRLVGDVCFEEAAARAAWISPVPGGVGPMTIAMLLENTLEAFKAALGVS train_WT_idx001921 train +nadp+ CC(=O)C(=O)[O-] MSKLLMIGTGPVAIQLANICYLKSDYEIDMVGRASTSEKSKRLYQAYKKEKQFEVKIQNEAHQHLEGKFEINRLYKDVKNVKGEYETVVMACTADAYYDTLQQLSLETLQSVKHVILISPTFGSQMIVEQFMSKFSQDIEVISFSTYLGDTRIVDKEAPNHVLTTGVKKKLYMGSTHSNSTMCQRISALAEQLKIQLEVVESPLHAETRNSSLYVHPPLFMNDFSLKAIFEGTDVPVYVYKLFPEGPITMTLIREMRLMWKEMMAILQAFRVPSVNLLQFMVKENYPVRPETLDEGDIEHFEILPDILQEYLLYVRYTAILIDPFSQPDENGHYFDFSAVPFKQVYKNEQDVVQIPRMPSEDYYRTAMIQHIGKMLGIKTPMIDQFLTRYEASCQAYKDMHQDQQLSSQFNTNLFEGDKALVTKFLEINRTLS train_WT_idx001922 train +nadp+ N[C@@H](CCCCN[C@@H](CCC(=O)O)C(=O)O)C(=O)O MAAVTLHLRAETKPLEARAALTPTTVKKLIAKGFKIYVEDSPQSTFNINEYRQAGAIIVPAGSWKTAPRDRIIIGLKEMPETDTFPLVHEHIQFAHCYKDQAGWQNVLMRFIKGHGTLYDLEFLENDQGRRVAAFGFYAGFAGAALGVRDWAFKQTHSDDEDLPAVSPYPNEKALVKDVTKDYKEALATGARKPTVLIIGALGRCGSGAIDLLHKVGIPDANILKWDIKETSRGGPFDEIPQADIFINCIYLSKPIAPFTNMEKLNNPNRRLRTVVDVSADTTNPHNPIPIYTVATVFNKPTVLVPTTAGPKLSVISIDHLPSLLPREASEFFSHDLLPSLELLPQRKTAPVWVRAKKLFDRHCARVKRSSRL train_WT_idx001923 train +nadp+ NCCCC[C@H](N)C(=O)O MAAVTLHLRAETKPLEARAALTPTTVKKLIAKGFKIYVEDSPQSTFNINEYRQAGAIIVPAGSWKTAPRDRIIIGLKEMPETDTFPLVHEHIQFAHCYKDQAGWQNVLMRFIKGHGTLYDLEFLENDQGRRVAAFGFYAGFAGAALGVRDWAFKQTHSDDEDLPAVSPYPNEKALVKDVTKDYKEALATGARKPTVLIIGALGRCGSGAIDLLHKVGIPDANILKWDIKETSRGGPFDEIPQADIFINCIYLSKPIAPFTNMEKLNNPNRRLRTVVDVSADTTNPHNPIPIYTVATVFNKPTVLVPTTAGPKLSVISIDHLPSLLPREASEFFSHDLLPSLELLPQRKTAPVWVRAKKLFDRHCARVKRSSRL train_WT_idx001924 train +nadp+ O=C(O)CCC(=O)C(=O)O MAAVTLHLRAETKPLEARAALTPTTVKKLIAKGFKIYVEDSPQSTFNINEYRQAGAIIVPAGSWKTAPRDRIIIGLKEMPETDTFPLVHEHIQFAHCYKDQAGWQNVLMRFIKGHGTLYDLEFLENDQGRRVAAFGFYAGFAGAALGVRDWAFKQTHSDDEDLPAVSPYPNEKALVKDVTKDYKEALATGARKPTVLIIGALGRCGSGAIDLLHKVGIPDANILKWDIKETSRGGPFDEIPQADIFINCIYLSKPIAPFTNMEKLNNPNRRLRTVVDVSADTTNPHNPIPIYTVATVFNKPTVLVPTTAGPKLSVISIDHLPSLLPREASEFFSHDLLPSLELLPQRKTAPVWVRAKKLFDRHCARVKRSSRL train_WT_idx001925 train +nadp+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAAVTLHLRAETKPLEARAALTPTTVKKLIAKGFKIYVEDSPQSTFNINEYRQAGAIIVPAGSWKTAPRDRIIIGLKEMPETDTFPLVHEHIQFAHCYKDQAGWQNVLMRFIKGHGTLYDLEFLENDQGRRVAAFGFYAGFAGAALGVRDWAFKQTHSDDEDLPAVSPYPNEKALVKDVTKDYKEALATGARKPTVLIIGALGRCGSGAIDLLHKVGIPDANILKWDIKETSRGGPFDEIPQADIFINCIYLSKPIAPFTNMEKLNNPNRRLRTVVDVSADTTNPHNPIPIYTVATVFNKPTVLVPTTAGPKLSVISIDHLPSLLPREASEFFSHDLLPSLELLPQRKTAPVWVRAKKLFDRHCARVKRSSRL train_WT_idx001926 train +nadp+ CC(C)C[C@H](N)C(=O)O MAAVTLHLRAETKPLEARAALTPTTVKKLIAKGFKIYVEDSPQSTFNINEYRQAGAIIVPAGSWKTAPRDRIIIGLKEMPETDTFPLVHEHIQFAHCYKDQAGWQNVLMRFIKGHGTLYDLEFLENDQGRRVAAFGFYAGFAGAALGVRDWAFKQTHSDDEDLPAVSPYPNEKALVKDVTKDYKEALATGARKPTVLIIGALGRCGSGAIDLLHKVGIPDANILKWDIKETSRGGPFDEIPQADIFINCIYLSKPIAPFTNMEKLNNPNRRLRTVVDVSADTTNPHNPIPIYTVATVFNKPTVLVPTTAGPKLSVISIDHLPSLLPREASEFFSHDLLPSLELLPQRKTAPVWVRAKKLFDRHCARVKRSSRL train_WT_idx001927 train +nadp+ O=C(O)CC(=O)C(=O)O MAAVTLHLRAETKPLEARAALTPTTVKKLIAKGFKIYVEDSPQSTFNINEYRQAGAIIVPAGSWKTAPRDRIIIGLKEMPETDTFPLVHEHIQFAHCYKDQAGWQNVLMRFIKGHGTLYDLEFLENDQGRRVAAFGFYAGFAGAALGVRDWAFKQTHSDDEDLPAVSPYPNEKALVKDVTKDYKEALATGARKPTVLIIGALGRCGSGAIDLLHKVGIPDANILKWDIKETSRGGPFDEIPQADIFINCIYLSKPIAPFTNMEKLNNPNRRLRTVVDVSADTTNPHNPIPIYTVATVFNKPTVLVPTTAGPKLSVISIDHLPSLLPREASEFFSHDLLPSLELLPQRKTAPVWVRAKKLFDRHCARVKRSSRL train_WT_idx001928 train +nadp+ CC(=O)C(=O)[O-] MAAVTLHLRAETKPLEARAALTPTTVKKLIAKGFKIYVEDSPQSTFNINEYRQAGAIIVPAGSWKTAPRDRIIIGLKEMPETDTFPLVHEHIQFAHCYKDQAGWQNVLMRFIKGHGTLYDLEFLENDQGRRVAAFGFYAGFAGAALGVRDWAFKQTHSDDEDLPAVSPYPNEKALVKDVTKDYKEALATGARKPTVLIIGALGRCGSGAIDLLHKVGIPDANILKWDIKETSRGGPFDEIPQADIFINCIYLSKPIAPFTNMEKLNNPNRRLRTVVDVSADTTNPHNPIPIYTVATVFNKPTVLVPTTAGPKLSVISIDHLPSLLPREASEFFSHDLLPSLELLPQRKTAPVWVRAKKLFDRHCARVKRSSRL train_WT_idx001929 train +nadp+ O=C(O)CCCC(=O)O MAAVTLHLRAETKPLEARAALTPTTVKKLIAKGFKIYVEDSPQSTFNINEYRQAGAIIVPAGSWKTAPRDRIIIGLKEMPETDTFPLVHEHIQFAHCYKDQAGWQNVLMRFIKGHGTLYDLEFLENDQGRRVAAFGFYAGFAGAALGVRDWAFKQTHSDDEDLPAVSPYPNEKALVKDVTKDYKEALATGARKPTVLIIGALGRCGSGAIDLLHKVGIPDANILKWDIKETSRGGPFDEIPQADIFINCIYLSKPIAPFTNMEKLNNPNRRLRTVVDVSADTTNPHNPIPIYTVATVFNKPTVLVPTTAGPKLSVISIDHLPSLLPREASEFFSHDLLPSLELLPQRKTAPVWVRAKKLFDRHCARVKRSSRL train_WT_idx001930 train +nadp+ CN(C)CC(=O)O MASTPRIVIIGAGIVGTNLADELVTRGWNNITVLDQGPLNMPGGSTSHAPGLVFQTNPSKTMASFAKYTVEKLLSLTEDGVSCFNQVGGLEVATTETRLADLKRKLGYAAAWGIEGRLLSPAECQELYPLLDGENILGGLHVPSDGLASAARAVQLLIKRTESAGVTYRGSTTVTGIEQSGGRVTGVQTADGVIPADIVVSCAGFWGAKIGAMIGMAVPLLPLAHQYVKTTPVPAQQGRNDQPNGARLPILRHQDQDLYYREHGDRYGIGSYAHRPMPVDVDTLGAYAPETVSEHHMPSRLDFTLEDFLPAWEATKQLLPALADSEIEDGFNGIFSFTPDGGPLLGESKELDGFYVAEAVWVTHSAGVAKAMAELLTTGRSETDLGECDITRFEDVQLTPEYVSETSQQNFVEIYDVLHPLQPRLSPRNLRVSPFHARHKELGAFFLEAGGWERPYWFEANAALLKEMPAEWLPPARDAWSGMFSSPIAAAEAWKTRTAVAMYDMTPLKRLEVSGPGALKLLQELTTADLAKKPGAVTYTLLLDHAGGVRSDITVARLSEDTFQLGANGNIDTAYFERAARHQTQSGSATDWVQVRDTTGGTCCIGLWGPLARDLVSKVSDDDFTNDGLKYFRAKNVVIGGIPVTAMRLSYVGELGWELYTSADNGQRLWDALWQAGQPFGVIAAGRAAFSSLRLEKGYRSWGTDMTTEHDPFEAGLGFAVKMAKESFIGKGALEGRTEEASARRLRCLTIDDGRSIVLGKEPVFYKEQAVGYVTSAAYGYTVAKPIAYSYLPGTVSVGDSVDIEYFGRRITATVTEDPLYDPKMTRLRG train_WT_idx001931 train +nadp+ CCNCCCNCCCNCCCNCC MAFPGPRVLVVGSGIAGLGAAQKLCSHRAAPHLRVLEATASAGGRIRSERCFGGVVELGAHWIHGPSQDNPVFQLAAEFGLLGEKELSEENQLVDTGGHVALPSMIWSSSGTSVSLELMTEMARLFYGLIERTREFLNESETPMASVGEFLKKEISQQVASWTEDDEDTRKRKLAILNTFFNIECCVSGTHSMDLVALAPFGEYTVLPGLDCILAGGYQGLTDRILASLPKDTVAFDKPVKTIHWNGSFQEAAFPGETFPVLVECEDGARLPAHHVIVTVPLGFLKEHQDTFFEPPLPAKKAEAIKKLGFGTNNKIFLEFEEPFWEPDCQFIQVVWEDTSPLQDTALSLQDTWFKKLIGFLVQPSFESSHVLCGFIAGLESEFMETLSDEEVLLSLTQVLRRVTGNPQLPAAKSVRRSQWHSAPYTRGSYSYVAVGSTGDDLDLMAQPLPEDGTGTQLQVLFAGEATHRTFYSTTHGALLSGWREADRLVSLWDSQVEQSRPRL train_WT_idx001932 train +nadp+ O=O MAFPGPRVLVVGSGIAGLGAAQKLCSHRAAPHLRVLEATASAGGRIRSERCFGGVVELGAHWIHGPSQDNPVFQLAAEFGLLGEKELSEENQLVDTGGHVALPSMIWSSSGTSVSLELMTEMARLFYGLIERTREFLNESETPMASVGEFLKKEISQQVASWTEDDEDTRKRKLAILNTFFNIECCVSGTHSMDLVALAPFGEYTVLPGLDCILAGGYQGLTDRILASLPKDTVAFDKPVKTIHWNGSFQEAAFPGETFPVLVECEDGARLPAHHVIVTVPLGFLKEHQDTFFEPPLPAKKAEAIKKLGFGTNNKIFLEFEEPFWEPDCQFIQVVWEDTSPLQDTALSLQDTWFKKLIGFLVQPSFESSHVLCGFIAGLESEFMETLSDEEVLLSLTQVLRRVTGNPQLPAAKSVRRSQWHSAPYTRGSYSYVAVGSTGDDLDLMAQPLPEDGTGTQLQVLFAGEATHRTFYSTTHGALLSGWREADRLVSLWDSQVEQSRPRL train_WT_idx001933 train +nadp+ C[C@@H]1Nc2[nH]c(=N)nc(O)c2N2CN(c3ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]4O[C@H](COP(=O)(O)O[C@@H](CCC(=O)O)C(=O)O)[C@@H](O)[C@H]4O)cc3)[C@H](C)[C@@H]12 MAEVSFGIELLPDDKPTKIAHLIKVAEDNGFEYAWICDHYNNYSYMGVLTLAAVITSKIKLGPGITNPYTRHPLITASNIATLDWISGGRAIIGMGPGDKATFDKMGLPFPCKIPIWNPEAEDEVGPATAIREVKEVIYQYLEGGPVEYEGKYVKTGTADVNARSIQGSDIPFYMGAQGPIMLKTAGEIADGVLVNASNPKDFEVAVPKIEEGAKEAGRSLDEIDVAAYTCFSIDKDEDKAIEATKIVVAFIVMGSPDVVLERHGIDTEKAEQIAEAIGKGDFGTAIGLVDEDMIEAFSIAGDPDTVVDKIEELLKAGVTQVVVGSPIGPDKEKAIELVGQEVIPHFKE train_WT_idx001934 train +nadp+ COC1=C(OC)C(=O)C(C)=CC1=O MAVVYYLLLAGLIACSHALAAGTPALGDDRGRPWPASLAALALDGKLRTDSNATAAASTDFGNITSALPAAVLYPSSTGDLVALLSAANSTPGWPYTIAFRGRGHSLMGQAFAPGGVVVNMASLGDAAAPPRINVSADGRYVDAGGEQVWIDVLRASLARGVAPRSWNDYLYLTVGGTLSNAGISGQAFRHGPQISNVLEMDVITGHGEMVTCSKQLNADLFDAVLGGLGQFGVITRARIAVEPAPARARWVRFVYTDFAAFSADQERLTAPRPGGGGASFGPMSYVEGSVFVNQSLATDLANTGFFTDADVARIVALAGERNATTVYSIEATLNYDNATAAAAAVDQELASVLGTLSYVEGFAFQRDVAYAAFLDRVHGEEVALNKLGLWRVPHPWLNMFVPRSRIADFDRGVFKGILQGTDIVGPLIVYPLNKSMWDDGMSAATPSEDVFYAVSLLFSSVAPNDLARLQEQNRRILRFCDLAGIQYKTYLARHTDRSDWVRHFGAAKWNRFVEMKNKYDPKRLLSPGQDIFN train_WT_idx001937 train +nadp+ [C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+3] STPAITLENPDIKYPLRLIDKEVVNHDTRRFRFALPSPEHILGLPVGQHIYLSARIDGNLVIRPYTPVSSDDDKGFVDLVIKVYFKDTHPKFPAGGKMSQYLESMKIGDTIEFRGPNGLLVYQGKGKFAIRPDKKSSPVIKTVKSVGMIAGGTGITPMLQVIRAIMKDPDDHTVCHLLFANQTEKDILLRPELEELRNEHSARFKLWYTVDRAPEAWDYSQGFVNEEMIRDHLPPPEEEPLVLMCGPPPMIQYACLPNLERVGHPKERCFAF train_WT_idx001939 train +nadp+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MLNVPSQAFPAPGSQQRVASQGRSKVPLKQGRSLMDWFRLTKSGKDFTGLKGGLIEVTEEELKKHNKKDDCWICIRGFVYNVSPYMEYHPGGEDELMRAAGADGTDLFNEVHRWVNYESMLKECLVGRMAVKPAVPKDCHEGKRVLNGMLPKSQVTDTLPREGPSSPSYDWFQTESSVTIVIYTKQKNINLDSVIVDLQDDSLRAEAVIKDHSYLIHIGLSHEVQENFSVRVIENVGKIEIVLQKKETVSWKCLGDPLEKHDSFIPKKDTGLYYRQCQLISKEDVTHDTRLFCLMLPPSTHLQVPVGQHVYLKLSVTGAEIVKPYTPVSESLLSDFKEPVLSPNKYIYFLIKIYPAGLFTPELDRLQIGDFVSVSGPEGNFKVSKLQEVEDLFLLAAGTGFTPMVTVLNHALTHMSSLRKVKLMFFNKTEDDIIWRCQLEKLALKDKRFHVEYVLSAPSPEWNGKQGHVSRALLSEFLQRSLENSKVFLCICGPTPFTDEGIRLLHDLNFSDDEIHGFTA train_WT_idx001941 train +nadp+ N=C(O)CCCCC1CCSS1 MAMANLARRKGYAVVLSSRSSLCLTRWRGFASGSDENDVVVIGGGPGGYVAAIKAAQLGLKTTCIEKRGTLGGTCLNVGCIPSKALLHSSHMYHEAKHAFANHGVKFSSVEVDLPAMMAQKDKAVSNLTKGIEGLFKKNKVNYVKGYGKLVSPSEVSVDTTEGGNTVVKGKHIIIATGSDVKSLPGITIDEKKVVSSTGALALTEIPKRLIVIGAGYIGLEMGSVWGRLGSEITVVEFASEIVPTMDAEVRKQFQRSLEKQGMKFKLKTKVVGVDTSGDGVKLTLEPAAGGDQTTLEADVVLVSAGRTPFTAELGLDKIGVETDKIGRILVNERFATNVSGVYAIGDVIPGPMLAHKAEEDGVACVEYIAGKVGHVDYDKVPGVVYTMPEVASVGKTEEQVKELGVEYRVGKFPFLANSRAKAIDNAEGLVKILAEKETDKILGVHIMAPNAGELIHEAAIALQYDASSEDIARVCHAHPTMSEAVKEAAMATYDKPIHI train_WT_idx001943 train +nadp+ C=Cc1c(C)c2cc3[n-]c(cc4nc(cc5nc(cc1[n-]2)C(C)=C5CCC(C)=O)C(CCC(C)=O)=C4C)c(C)c3C=C.[Fe+5] MAMANLARRKGYAVVLSSRSSLCLTRWRGFASGSDENDVVVIGGGPGGYVAAIKAAQLGLKTTCIEKRGTLGGTCLNVGCIPSKALLHSSHMYHEAKHAFANHGVKFSSVEVDLPAMMAQKDKAVSNLTKGIEGLFKKNKVNYVKGYGKLVSPSEVSVDTTEGGNTVVKGKHIIIATGSDVKSLPGITIDEKKVVSSTGALALTEIPKRLIVIGAGYIGLEMGSVWGRLGSEITVVEFASEIVPTMDAEVRKQFQRSLEKQGMKFKLKTKVVGVDTSGDGVKLTLEPAAGGDQTTLEADVVLVSAGRTPFTAELGLDKIGVETDKIGRILVNERFATNVSGVYAIGDVIPGPMLAHKAEEDGVACVEYIAGKVGHVDYDKVPGVVYTMPEVASVGKTEEQVKELGVEYRVGKFPFLANSRAKAIDNAEGLVKILAEKETDKILGVHIMAPNAGELIHEAAIALQYDASSEDIARVCHAHPTMSEAVKEAAMATYDKPIHI train_WT_idx001944 train +nadp+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAMASLARRKAYAVVSSSRSSVFLTSLRGFASGSDENDVVVIGGGPGGYVAAIKASQLGLKTTCIEKRGTLGGTCLNVGCIPSKALLHSSHMYHEAKHSFANHGIKLSSVEVDLAGMMAQKDKAVSNLTKGIEGLFKKNKVNYVKGYGKFVSPSEVSVDTIDGGNTVVKGKHIIIATGSDVKSLPGVTIDEKKIVSSTGALALTEIPKKLVVIGAGYIGLEMGSVWGRLGSEVTVVEFASDIVPTMDAEVRKQFQRSLEKQGMKFQLKTKVVGVDTSGDGVKLTLEPAAGGDQTILETDVVLVSAGRTPFTAGLGLDKIGVETDKIRRILVNERFTTNVSGVYAIGDVIPGPMLAHKAEEDGVACVEFIAGKVGHVDYDKVPGVVYTTPEVAYVGKTEEQVKALGVEYRVGKFPFMANSRAKAIDNAEGLVKILAEKETDKILGVHIMAPNAGELIHEAAIALQYDASSEDIARVCHAHPTMSEAVKEAAMATYDKPHSHMKSWLLLHSLLFIFVQQFTMTWR train_WT_idx001945 train +nadp+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MDEYDIVVIGGGPVGLFGTFYAGLRDMKTLLIDAQDELGGQLVSLYPEKIVYDVGGLAGIQAYELAQRLIEQAKMFGPDIKVNELADMIEKTNDNMWIVKTDKATYKTKTIFIAAGIGKIVPSRLGAKGEIEYENRGVYYTVRRKKDFEGKRVLIVGGGDSAVDWALTLAPVAKSVTLIHRRDQFRAHERSVKELFRVANVYVWHELKEVKGDGNKVTQAIIFDNRTKEEKVLDVDSVIISIGYKGDLGNIPKWGVTMKGRDIVVNGRMETNLPGVYAGGDIVQMEGSPKLALIAVGFAHAAIAISVAKKYVEPNASLFAGHSSEMDKFKPK train_WT_idx001946 train +nadp+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAVLSSVSSLIPFSYGATRLTSKASLASRTSGFNLSSRWNSTRNSPMLYLSRAVTNNSGTTEISDNETAPRTYSWPDNKRPRVCILGGGFGGLYTALRLESLVWPEDKKPQVVLVDQSERFVFKPMLYELLSGEVDVWEIAPRFSDLLTNTGIQFLRDRVKTLLPCDHLGVNGSEISVTGGTVLLESGFKIEYDWLVLALGAESKLDVVPGAMELAFPFYTLEDAIRVNEKLSKLERKNFKDGSAIKVAVVGCGYAGVELAATISERLQDRGIVQSINVSKNILTSAPDGNREAAMKVLTSRKVQLLLGYLVQSIKRASNLEEDEGYFLELQPAERGLESQIIEADIVLWTVGAKPLLTKLEPSGPNVLPLNARGQAETDETLRVKGHPRIFALGDSSSLRDSNGKILPTTAQVAFQEADFTGWNIWAAINNRPLLPFRFQNLGEMMTLGRYDAAISPSFIEGLTLEGPIGHAARKLAYLIRLPTDEHRFKVGISWFAKSAVDSIALLQSNLTKVLSGS train_WT_idx001949 train +nadp+ CC1=CC(=O)c2ccccc2C1=O MTDARPRICILGGGFGGLYTALRLGQLSWEGHTPPEIVLVDQRDRFLFAPFLYELVTEEMQTWEIAPPFVELLAESGVIFRQAEVTAIDFDHQKVLLNDQDKGTESLAFDQLVIALGGQTPLPNLPGLKDYGLGFRTLEDAYKLKQKLKSLEQADAEKIRIAIVGGGYSGVELAAKLGDRLGERGRIRIIERGKEILAMSPEFNRQQAQASLSAKGIWVDTETTVTAITATDVTLQFREQEDVIPVDLVLWTVGTTVSPLIRNLALPHNDQGQLRTNAQLQVEGKTNIFALGDGAEGRDASGQLIPTTAQGAFQQTDYCAWNIWANLTGRPLLPCRYQPLGEMLALGTDGAVLSGLGIKLSGPAALLARRLVYLYRFPTWQHQLTVGLNWLTRPLGDWLKNEPS train_WT_idx001950 train +nadp+ CC1=CC(=O)c2ccccc2C1=O MSKLISDAIAAEDASKWNTSYELYPPRSEKAEEDMMKVLVPNFMHQSPVFLDLTWGAGGRTSGTTMRLCKDLQHAHPDTPINMHITCTNTPKGLIKETLEFAKTHGIRNILALRGDPPSGEEFQVDPDGFACARDLVRYIRDTYGDYFCVSVAGYPEGHPSRIAENGTISHEDHQKELEYLKEKVDAGASFIITQLFYDASLYVKFVKRCREVGITVPILAGLLPITTYAGFVRMVSLCKTSVPSDVKKRVEELKENPDGLKEYGVEQCVQMIECIRASGLDYHHLHFYTLNNSAQIFKILKRLNALVE train_WT_idx001951 train +nadp+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MVGRRALIVLAHSERTSFNYAMKEAAAAALKKKGWEVVESDLYAMNFNPIISRKDITGKLKDPANFQYPAESVLAYKEGHLSPDIVAEQKKLEAADLVIFQFPLQWFGVPAILKGWFERVFIGEFAYTYAAMYDKGPFRSKKAVLSITTGGSGSMYSLQGIHGDMNVILWPIQSGILHFCGFQVLEPQLTYSIGHTPADARIQILEGWKKRLENIWDETPLYFAPSSLFDLNFQAGFLMKKEVQDEEKNKKFGLSVGHHLGKSIPTDNQIKARK train_WT_idx001952 train +nadp+ N=C(O)c1cc(N2CC2)c([N+](=O)[O-])cc1[N+](=O)[O-] MVGRRALIVLAHSERTSFNYAMKEAAAAALKKKGWEVVESDLYAMNFNPIISRKDITGKLKDPANFQYPAESVLAYKEGHLSPDIVAEQKKLEAADLVIFQFPLQWFGVPAILKGWFERVFIGEFAYTYAAMYDKGPFRSKKAVLSITTGGSGSMYSLQGIHGDMNVILWPIQSGILHFCGFQVLEPQLTYSIGHTPADARIQILEGWKKRLENIWDETPLYFAPSSLFDLNFQAGFLMKKEVQDEEKNKKFGLSVGHHLGKSIPTDNQIKARK train_WT_idx001953 train +nadp+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MVTRIVILGGGPAGYEAALVAATSHPETTQVTVIDCDGIGGAAVLDDCVPSKTFIASTGLRTELRRAPHLGFHIDFDDAKISLPQIHARVKTLAAAQSADITAQLLSMGVQVIAGRGELIDSTPGLARHRIKATAADGSTSEHEADVVLVATGASPRILPSAQPDGERILTWRQLYDLDALPDHLIVVGSGVTGAEFVDAYTELGVPVTVVASQDHVLPYEDADAALVLEESFAERGVRLFKNARAASVTRTGAGVLVTMTDGRTVEGSHALMTIGSVPNTSGLGLERVGIQLGRGNYLTVDRVSRTLATGIYAAGDCTGLLPLASVAAMQGRIAMYHALGEGVSPIRLRTVAATVFTRPEIAAVGVPQSVIDAGSVAARTIMLPLRTNARAKMSEMRHGFVKIFCRRSTGVVIGGVVVAPIASELILPIAVAVQNRITVNELAQTLAVYPSLSGSITEAARRLMAHDDLDCTAAQDAAEQLALVPHHLPTSN train_WT_idx001954 train +nadp+ CC1=CC(=O)C=C(C)C1=O MVTRIVILGGGPAGYEAALVAATSHPETTQVTVIDCDGIGGAAVLDDCVPSKTFIASTGLRTELRRAPHLGFHIDFDDAKISLPQIHARVKTLAAAQSADITAQLLSMGVQVIAGRGELIDSTPGLARHRIKATAADGSTSEHEADVVLVATGASPRILPSAQPDGERILTWRQLYDLDALPDHLIVVGSGVTGAEFVDAYTELGVPVTVVASQDHVLPYEDADAALVLEESFAERGVRLFKNARAASVTRTGAGVLVTMTDGRTVEGSHALMTIGSVPNTSGLGLERVGIQLGRGNYLTVDRVSRTLATGIYAAGDCTGLLPLASVAAMQGRIAMYHALGEGVSPIRLRTVAATVFTRPEIAAVGVPQSVIDAGSVAARTIMLPLRTNARAKMSEMRHGFVKIFCRRSTGVVIGGVVVAPIASELILPIAVAVQNRITVNELAQTLAVYPSLSGSITEAARRLMAHDDLDCTAAQDAAEQLALVPHHLPTSN train_WT_idx001955 train +nadp+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MVTRIVILGGGPAGYEAALVAATSHPETTQVTVIDCDGIGGAAVLDDCVPSKTFIASTGLRTELRRAPHLGFHIDFDDAKISLPQIHARVKTLAAAQSADITAQLLSMGVQVIAGRGELIDSTPGLARHRIKATAADGSTSEHEADVVLVATGASPRILPSAQPDGERILTWRQLYDLDALPDHLIVVGSGVTGAEFVDAYTELGVPVTVVASQDHVLPYEDADAALVLEESFAERGVRLFKNARAASVTRTGAGVLVTMTDGRTVEGSHALMTIGSVPNTSGLGLERVGIQLGRGNYLTVDRVSRTLATGIYAAGDCTGLLPLASVAAMQGRIAMYHALGEGVSPIRLRTVAATVFTRPEIAAVGVPQSVIDAGSVAARTIMLPLRTNARAKMSEMRHGFVKIFCRRSTGVVIGGVVVAPIASELILPIAVAVQNRITVNELAQTLAVYPSLSGSITEAARRLMAHDDLDCTAAQDAAEQLALVPHHLPTSN train_WT_idx001957 train +nadp+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSSFLSKRFISTTQRAMSQLPKAKSLIYSSHDQDVSKILKVHTYQPKGSAESSILLKTLAFPINPSDINQLEGVYPSKPEKVLDYSTEKPSAIAGNKGLFEVVSLPSGVKNLKAGDRVIPLQANFGTWSTYRTCESENDLIKIEGVDLYTAATIAVNGCTAYQMVNDYIEWDPSGNDWLVQNAGTSSVSKIVTQIAKDKGIKTLSVVRDRDNFDEVAENLEKKYGATKVISESQNGEREFGNEVLPKILGPNAQVKLALNSVGGKSCTNIARKLSPNGLMLTYGGMSKQPVTLPTGLFIFNSIRSHGFWVTANSKRDPENKRKTVDAVVKLYRDGKIISPKEDIRTLEWDVNNLSDEGVLDLVNRGIATKGAKNMVVLKW train_WT_idx001958 train +nadp+ Oc1ccc(O)cc1 MSSFLSKRFISTTQRAMSQLPKAKSLIYSSHDQDVSKILKVHTYQPKGSAESSILLKTLAFPINPSDINQLEGVYPSKPEKVLDYSTEKPSAIAGNKGLFEVVSLPSGVKNLKAGDRVIPLQANFGTWSTYRTCESENDLIKIEGVDLYTAATIAVNGCTAYQMVNDYIEWDPSGNDWLVQNAGTSSVSKIVTQIAKDKGIKTLSVVRDRDNFDEVAENLEKKYGATKVISESQNGEREFGNEVLPKILGPNAQVKLALNSVGGKSCTNIARKLSPNGLMLTYGGMSKQPVTLPTGLFIFNSIRSHGFWVTANSKRDPENKRKTVDAVVKLYRDGKIISPKEDIRTLEWDVNNLSDEGVLDLVNRGIATKGAKNMVVLKW train_WT_idx001960 train +nadp+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAKVLVLYYSMYGHIETMARAVAEGASKVDGAEVVVKRVPETMPPQLFEKAGGKTQTAPVATPQELADYDAIIFGTPTRFGNMSGQMRTFLDQTGGLWASGALYGKLASVFSSTGTGGGQEQTITSTWTTLAHHGMVIVPIGYAAQELFDVSQVRGGTPYGATTIAGGDGSRQPSQEELSIARYQGEYVAGLAVKLNG train_WT_idx001961 train +nadp+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAKVLVLYYSMYGHIETMARAVAEGASKVDGAEVVVKRVPETMPPQLFEKAGGKTQTAPVATPQELADYDAIIFGTPTRFGNMSGQMRTFLDQTGGLWASGALYGKLASVFSSTGTGGGQEQTITSTWTTLAHHGMVIVPIGYAAQELFDVSQVRGGTPYGATTIAGGDGSRQPSQEELSIARYQGEYVAGLAVKLNG train_WT_idx001962 train +nadp+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MARILVIFHSITGNTMKLAKAVADGAREGGAEVAVKRVPETIPAEILEKNPGYVKVREELESFEVARPEELQDYDAIIFGSPTRFGVMSSQMKQFIDMTGRLWMERRLEGKVGAVFTSNEMPHGGKEATLLSMLLPLFAHGMIIVGLPPAKELYRAGSYYGAASTGVPKEDDLQVAKMLGKRVAEVAEKLC train_WT_idx001963 train +nadp+ CC1=CC(=O)C=CC1=O MIAITGATGQLGHYVIESLMKTVPASQIVAIVRNPAKAQALAAQGITVRQADYGDEAALTSALQGVEKLLLISSSEVGQRAPQHRNVINAAKAAGVKFIAYTSLLHADTSPLGLADEHIETEKMLADSGIVYTLLRNGWYSENYLASAPAALEHGVFIGAAGDGKIASATRADYAAAAARVISEAGHEGKVYELAGDSAWTLTQLAAELTKQSGKQVTYQNLSEADFAAALKSVGLPDGLADMLADSDVGASKGGLFDDSKTLSKLIGHPTTTLAESVSHLFNVNN train_WT_idx001964 train +nadp+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MLAVHFDKPGGPENLYVKEVAKPSPGEGEVLLKVAASALNRADLMQRQGQYDPPPGASNILGLEASGHVAELGPGCQGHWKIGDTAMALLPGGGQAQYVTVPEGLLMPIPEGLTLTQAAAIPEAWLTAFQLLHLVGNVQAGDYVLIHAGLSGVGTAAIQLTRMAGAIPLVTAGSQKKLQMAEKLGAAAGFNYKKEDFSEATLKFTKGAGVNLILDCIGGSYWEKNVNCLALDGRWVLYGLMGGGDINGPLFSKLLFKRGSLITSLLRSRDNKYKQMLVNAFTEQILPHFSTEGPQRLLPVLDRIYPVTEIQEAHKYMEANKNIGKIVLELPQ train_WT_idx001965 train +nadp+ O=C1C(=O)c2ccccc2-c2ccccc21 MATGQKLMRAVRVFEFGGPEVLKLRSDIAVPIPKDHQVLIKVHACGVNPVETYIRSGTYSRKPLLPYTPGSDVAGVIEAVGDNASAFKKGDRVFTSSTISGGYAEYALAADHTVYKLPEKLDFKQGAAIGIPYFTAYRALIHSACVKAGESVLVHGASGGVGLAACQIARAYGLKILGTAGTEEGQKIVLQNGAHEVFNHREVNYIDKIKKYVGEKGIDIIIEMLANVNLSKDLSLLSHGGRVIVVGSRGTIEINPRDTMAKESSIIGVTLFSSTKEEFQQYAAALQAGMEIGWLKPVIGSQYPLEKVAEAHENIIHGSGATGKMILLL train_WT_idx001966 train +nadp+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MARKLFTPITIKDMTLKNRIVMSPMCMYSSHEKDGKLTPFHMAHYISRAIGQVGLIIVEASAVNPQGRITDQDLGIWSDEHIEGFAKLTEQVKEQGSKIGIQLAHAGRKAELEGDIFAPSAIAFDEQSATPVEMSAEKVKETVQEFKQAAARAKEAGFDVIEIHAAHGYLIHEFLSPLSNHRTDEYGGSPENRYRFLREIIDEVKQVWDGPLFVRVSASDYTDKGLDIADHIGFAKWMKEQGVDLIDCSSGALVHADINVFPGYQVSFAEKIREQADMATGAVGMITDGSMAEEILQNGRADLIFIGRELLRDPFFARTAAKQLNTEIPAPVQYERGW train_WT_idx001967 train +nadp+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MEATLPVLDAKTAALKRRSIRRYRKDPVPEGLLREILEAALRAPSAWNLQPWRIVVVRDPATKRALREAAFGQAHVEEAPVVLVLYADLEDALAHLDEVIHPGVQGERREAQKQAIQRAFAAMGQEARKAWASGQSYILLGYLLLLLEAYGLGSVPMLGFDPERVKAILGLPSHAAIPALVALGYPAEEGYPSHRLPLERVVLWR train_WT_idx001968 train +nadp+ Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C MEATLPVLDAKTAALKRRSIRRYRKDPVPEGLLREILEAALRAPSAWNLQPWRIVVVRDPATKRALREAAFGQAHVEEAPVVLVLYADLEDALAHLDEVIHPGVQGERREAQKQAIQRAFAAMGQEARKAWASGQSYILLGYLLLLLEAYGLGSVPMLGFDPERVKAILGLPSHAAIPALVALGYPAEEGYPSHRLPLERVVLWR train_WT_idx001969 train +nadp+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MKVVVVGCTHAGTSAVKSILANHPEAEVTVYERNDNISFLSCGIALYVGGVVKNAADLFYSNPEELASLGATVKMEHNVEEINVDDKTVTAKNLQTGATETVSYDKLVMTTGSWPIIPPIPGIDAENILLCKNYSQANVIIEKAKDAKRVVVVGGGYIGIELVEAFVESGKQVTLVDGLDRILNKYLDKPFTDVLEKELVDRGVNLALGENVQQFVADEQGKVAKVITPSQEFEADMVIMCVGFRPNTELLKDKVDMLPNGAIEVNEYMQTSNPDIFAAGDSAVVHYNPSQTKNYIPLATNAVRQGMLVGRNLTEQKLAYRGTQGTSGLYLFGWKIGSTGVTKESAKLNGLDVEATVFEDNYRPEFMPTTEKVLMELVYEKGTQRIVGGQLMSKYDITQSANTLSLAVQNKMTVEDLAISDFFFQPHFDRPWNYLNLLAQAALENM train_WT_idx001971 train +l-malate N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MTTRKESELEGVTLLGNQGTNYLFEYAPDVLESFPNKHVNRDYFVKFNCPEFTSLCPKTGQPDFATIYISYIPDEKMVESKSLKLYLFSFRNHGDFHEDCMNIIMNDLIELMDPRYIEVWGKFTPRGGISIDPYTNYGKPGTKYEKMAEYRMMNHDLYPETIDNR train_WT_idx001972 train +l-malate CN(C)c1ccc(N=Nc2ccccc2C(=O)O)cc1 MNMLVINGTPRKHGRTRIAASYISALYHTDLIDLSEFILPIFNGEAEQSELLQVQELKQRVTKADAIVLISPEYHSGMSGALKNALDYLSSEQFKYKPVALLAVAGGGKGGINALNNMRTVMRGVYANVIPKQLVLDPVHIDIENAAVTENIKVSIKELVEELSMFAKAGNPGV train_WT_idx001973 train +l-malate COc1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1N=Nc1ccc2c(S(=O)(=O)O)cccc2c1O MNMLVINGTPRKHGRTRIAASYISALYHTDLIDLSEFILPIFNGEAEQSELLQVQELKQRVTKADAIVLISPEYHSGMSGALKNALDYLSSEQFKYKPVALLAVAGGGKGGINALNNMRTVMRGVYANVIPKQLVLDPVHIDIENAAVTENIKVSIKELVEELSMFAKAGNPGV train_WT_idx001974 train +l-malate C[n+]1ccc(-c2cc[n+](C)cc2)cc1.[Cl-].[Cl-] MTRIKINARRIFSLLIPFFFFTSVHAEQTAAPAKPVTVEAKNETFAPQHPDQYLSWKATSEQSERVDALAEDPRLVILWAGYPFSRDYNKPRGHAFAVTDVRETLRTGAPKNAEDGPLPMACWSCKSPDVARLIQKDGEDGYFHGKWARGGPEIVNNLGCADCHNTASPEFAKGKPELTLSRPYAARAMEAIGKPFEKAGRFDQQSMVCGQCHVEYYFDGKNKAVKFPWDDGMKVENMEQYYDKIAFSDWTNSLSKTPMLKAQHPEYETWTAGIHGKNNVTCIDCHMPKVQNAEGKLYTDHKIGNPFDNFAQTCANCHTQDKAALQKVVAERKQSINDLKIKVEDQLVHAHFEAKAALDAGATEAEMKPIQDDIRHAQWRWDLAIASHGIHMHAPEEGLRMLGTAMDKAADARTKLARLLATKGITHEIQIPDISTKEKAQQAIGLNMEQIKAEKQDFIKTVIPQWEEQARKNGLLSQ train_WT_idx001977 train +l-malate CCCC[N+](=O)[O-] MVDFKLSPSQLEARRHAQAFANTVLTKASAEYSTQKDQLSRFQATRPFYREAVRHGLIKAQVPIPLGGTMESLVHESIILEELFAVEPATSITIVATALGLMPVILCDSPSLQEKFLKPFISGEGEPLASLMHSEPNGTANWLQKGGPGLQTTARKVGNEWVISGEKLWPSNSGGWDYKGADLACVVCRVSDDPSKPQDPNVDPATQIAVLLVTRETIANNKKDAYQILGEPELAGHITTSGPHTRFTEFHVPHENLLCTPGLKAQGLVETAFAMSAALVGAMAIGTARAAFEEALVFAKSDTRGGSKHIIEHQSVADKLIDCKIRLETSRLLVWKAVTTLEDEALEWKVKLEMAMQTKIYTTDVAVECVIDAMKAVGMKSYAKDMSFPRLLNEVMCYPLFDGGNIGLRRRQMQRVMALEDYEPWAATYGSSKVDKSRL train_WT_idx001979 train +l-malate CC[N+](=O)[O-] MVDFKLSPSQLEARRHAQAFANTVLTKASAEYSTQKDQLSRFQATRPFYREAVRHGLIKAQVPIPLGGTMESLVHESIILEELFAVEPATSITIVATALGLMPVILCDSPSLQEKFLKPFISGEGEPLASLMHSEPNGTANWLQKGGPGLQTTARKVGNEWVISGEKLWPSNSGGWDYKGADLACVVCRVSDDPSKPQDPNVDPATQIAVLLVTRETIANNKKDAYQILGEPELAGHITTSGPHTRFTEFHVPHENLLCTPGLKAQGLVETAFAMSAALVGAMAIGTARAAFEEALVFAKSDTRGGSKHIIEHQSVADKLIDCKIRLETSRLLVWKAVTTLEDEALEWKVKLEMAMQTKIYTTDVAVECVIDAMKAVGMKSYAKDMSFPRLLNEVMCYPLFDGGNIGLRRRQMQRVMALEDYEPWAATYGSSKVDKSRL train_WT_idx001980 train +l-malate Oc1nc(O)c2nc(O)[nH]c2n1 MFTMDDLNQMDTQTLTDTLGSIFEHSSWIAERSAALRPFSSLSDLHRKMTGIVKAADRETQLDLIKKHPRLGTKKTMSDDSVREQQNAGLGKLEQQEYEEFLMLNEHYYDRFGFPFILAVKGKTKQDIHQALLARLESERETEFQQALIEIYRIARFRLADIITEKGETQMKRTMSYGKGNVFAYRTYLKPLTGVKQIPESSFAGRDNTVVGVDVTCEIGGEAFLPSFTDGDNTLVVATDSMKNFIQRHLASYEGTTTEGFLHYVAHRFLDTYSHMDTITLTGEDIPFEAMPAYEEKELSTSRLVFRRSRNERSRSVLKAERSGNTITITEQYSEIMDLQLVKVSGNSFVGFIRDEYTTLPEDGNRPLFVYLNISWQYENTNDSYASDPARYVAAEQVRDLASTVFHELETPSIQNLIYHIGCRILARFPQLTDVSFQSQNHTWDTVVEEIPGSKGKVYTEPRPPYGFQHFTVTREDAEKEKQKAAEKCRSLKA train_WT_idx001981 train +l-malate N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MPKIVVVGAVAGGATCASQIRRLDKESDIIIFEKDRDMSFANCALPYVIGEVVEDRRYALAYTPEKFYDRKQITVKTYHEVIAINDERQTVSVLNRKTNEQFEESYDKLILSPGASANSLGFESDITFTLRNLEDTDAIDQFIKANQVDKVLVVGAGYVSLEVLENLNERGLHPTLIHRSDKINKLMDADMNQPILDELDKREIPYRLNEEINAINGNEITFKSGKVEHYDMIIEGVGTHPNSKFIESSNIKLDRKGFIPVNDKFETNVPNIYAIGDIATSHYRHVDLPASVPLAWGAHRAASIVAEQIAGNDTIEFKGFLGNNIVKFFDYTFASVGVKPNELKQFDYKMVEVTQGAHANYYPGNSPLHLRVYYDTSNRQILRAAAVGKEGADKRIDVLSMAMMNQLTVDELTEFEVAYAPPYSHPKDLINMIGYKAK train_WT_idx001983 train +l-malate N=C(O)CN=C(O)[C@H](CSSC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=N)O)N=C(O)CC[C@H](N)C(=O)O MTQHFDLIAIGGGSGGLAVAEKAAAFGKRVALIESKALGGTCVNVGCVPKKVMWYASHLAEAVRDAPGFGVQASGGTLDWPRLVAGRDRYIGAINSFWDGYVERLGITRVDGHARFVDAHTIEVEGQRLSADHIVIATGGRPIVPRLPGAELGITSDGFFALQQQPKRVAIIGAGYIGIELAGLLRSFGSEVTVVALEDRLLFQFDPLLSATLAENMHAQGIETHLEFAVAALERDAQGTTLVAQDGTRLEGFDSVIWAVGRAPNTRDLGLEAAGIEVQSNGMVPTDAYQNTNVPGVYALGDITGRDQLTPVAIAAGRRLAERLFDGQSERKLDYDNIPTVVFAHPPLSKVGLSEPEARERLGDVLTVYETSFTPMRYALNEHGPKTAMKLVCAGPEQRVVGVHVIGDGADEMLQGFAVAVKMGATKADFDNTVAIHPGSAEELVTLKEPVRRPGDPLPEGAA train_WT_idx001985 train +l-malate N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSTEIKTQVVVLGAGPAGYSAAFRCADLGLETVIVERYNTLGGVCLNVGCIPSKALLHVAKVIEEAKALAEHGIVFGEPKTDIDKIRTWKEKVINQLTGGLAGMAKGRKVKVVNGLGKFTGANTLEVEGENGKTVINFDNAIIAAGSRPIQLPFIPHEDPRIWDSTDALELKEVPERLLVMGGGIIGLEMGTVYHALGSQIDVVEMFDQVIPAADKDIVKVFTKRISKKFNLMLETKVTAVEAKEDGIYVTMEGKKAPAEPQRYDAVLVAIGRVPNGKNLDAGKAGVEVDDRGFIRVDKQLRTNVPHIFAIGDIVGQPMLAHKGVHEGHVAAEVIAGKKHYFDPKVIPSIAYTEPEVAWVGLTEKEAKEKGISYETATFPWAASGRAIASDCADGMTKLIFDKESHRVIGGAIVGTNGGELLGEIGLAIEMGCDAEDIALTIHAHPTLHESVGLAAEVFEGSITDLPNPKAKKK train_WT_idx001986 train +l-malate [Cr+6] MKTYDLIVIGTGPGGYPAAIRGAQLGLKVLAVEAAEVGGVCLNVGCIPTKALLHAAETVHHLKGAEGFGLKAKPELDLKKLGAWRDGVVKKLTGGVAGLLKGNKVELLRGFARFKGPREIEVNGETYGAQSFIIATGSEPMPLKGFPFGEDVWDSTRALRVEEGIPKRLLVIGGGAVGLELGQIYHRLGSEVTLIEYMPEILPAGDRETAALLRKALEKEGLKVRTGTKAVGYEKKQDGLHVLLEAAQGGSQEEIVVDKILVAVGRRPRTEGLGLEKAGVKVDERGFIQVNARMETSAPGVYAIGDVARPPLLAHKAMKEGLVAAENAAGKNALFDFQVPSVVYTGPEWAGVGLTEEEARKAGYNVKVGKFPFSASGRALTLGGAEGLIKVVGDAETDLLLGVFVVGPQAGELIAEATLALEMGATVSDLGLTIHPHPTLSEGLMEAAEALHKQAIHILNR train_WT_idx001987 train +l-malate N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MQSWSRVYCSLAKRGHFNRISHGLQGLSAVPLRTYADQPIDADVTVIGSGPGGYVAAIKAAQLGFKTVCIEKNETLGGTCLNVGCIPSKALLNNSHYYHMAHGKDFASRGIEMSEVRLNLDKMMEQKSTAVKALTGGIAHLFKQNKVVHVNGYGKITGKNQVTATKADGGTQVIDTKNILIATGSEVTPFPGITIDEDTIVSSTGALSLKKVPEKMVVIGAGVIGVELGSVWQRLGADVTAVEFLGHVGGVGIDMEISKNFQRILQKQGFKFKLNTKVTGATKKSDGKIDVSIEAASGGKAEVITCDVLLVCIGRRPFTKNLGLEELGIELDPRGRIPVNTRFQTKIPNIYAIGDVVAGPMLAHKAEDEGIICVEGMAGGAVHIDYNCVPSVIYTHPEVAWVGKSEEQLKEEGIEYKVGKFPFAANSRAKTNADTDGMVKILGQKSTDRVLGAHILGPGAGEMVNEAALALEYGASCEDIARVCHAHPTLSEAFREANLAASFGKSINF train_WT_idx001988 train +l-malate N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MQSWSRVYCSLAKRGHFNRISHGLQGLSAVPLRTYADQPIDADVTVIGSGPGGYVAAIKAAQLGFKTVCIEKNETLGGTCLNVGCIPSKALLNNSHYYHMAHGKDFASRGIEMSEVRLNLDKMMEQKSTAVKALTGGIAHLFKQNKVVHVNGYGKITGKNQVTATKADGGTQVIDTKNILIATGSEVTPFPGITIDEDTIVSSTGALSLKKVPEKMVVIGAGVIGVELGSVWQRLGADVTAVEFLGHVGGVGIDMEISKNFQRILQKQGFKFKLNTKVTGATKKSDGKIDVSIEAASGGKAEVITCDVLLVCIGRRPFTKNLGLEELGIELDPRGRIPVNTRFQTKIPNIYAIGDVVAGPMLAHKAEDEGIICVEGMAGGAVHIDYNCVPSVIYTHPEVAWVGKSEEQLKEEGIEYKVGKFPFAANSRAKTNADTDGMVKILGQKSTDRVLGAHILGPGAGEMVNEAALALEYGASCEDIARVCHAHPTLSEAFREANLAASFGKSINF train_WT_idx001989 train +l-malate N=C(O)CCCCC(S)CCS MQSWSRVYCSLAKRGHFNRISHGLQGLSAVPLRTYADQPIDADVTVIGSGPGGYVAAIKAAQLGFKTVCIEKNETLGGTCLNVGCIPSKALLNNSHYYHMAHGKDFASRGIEMSEVRLNLDKMMEQKSTAVKALTGGIAHLFKQNKVVHVNGYGKITGKNQVTATKADGGTQVIDTKNILIATGSEVTPFPGITIDEDTIVSSTGALSLKKVPEKMVVIGAGVIGVELGSVWQRLGADVTAVEFLGHVGGVGIDMEISKNFQRILQKQGFKFKLNTKVTGATKKSDGKIDVSIEAASGGKAEVITCDVLLVCIGRRPFTKNLGLEELGIELDPRGRIPVNTRFQTKIPNIYAIGDVVAGPMLAHKAEDEGIICVEGMAGGAVHIDYNCVPSVIYTHPEVAWVGKSEEQLKEEGIEYKVGKFPFAANSRAKTNADTDGMVKILGQKSTDRVLGAHILGPGAGEMVNEAALALEYGASCEDIARVCHAHPTLSEAFREANLAASFGKSINF train_WT_idx001990 train +l-malate N=C(O)CCCCC(S)CCS MAMANLARRKGYSLLSSETLRYSFSLRSRAFASGSDENDVVIIGGGPGGYVAAIKAAQLGFKTTCIEKRGALGGTCLNVGCIPSKALLHSSHMYHEAKHSFANHGVKVSNVEIDLAAMMGQKDKAVSNLTRGIEGLFKKNKVTYVKGYGKFVSPSEISVDTIEGENTVVKGKHIIIATGSDVKSLPGVTIDEKKIVSSTGALALSEIPKKLVVIGAGYIGLEMGSVWGRIGSEVTVVEFASEIVPTMDAEIRKQFQRSLEKQGMKFKLKTKVVGVDTSGDGVKLTVEPSAGGEQTIIEADVVLVSAGRTPFTSGLNLDKIGVETDKLGRILVNERFSTNVSGVYAIGDVIPGPMLAHKAEEDGVACVEYLAGKVGHVDYDKVPGVVYTNPEVASVGKTEEQVKETGVEYRVGKFPFMANSRAKAIDNAEGLVKIIAEKETDKILGVHIMAPNAGELIHEAAIALQYDASSEDIARVCHAHPTMSEAIKEAAMATYDKPIHI train_WT_idx001992 train +l-malate O=C(O)CCC(=O)C(=O)O MQSWSRVYCSLAKRGHFNRISHGLQGLSAVPLRTYADQPIDADVTVIGSGPGGYVAAIKAAQLGFKTVCIEKNETLGGTCLNVGCIPSKALLNNSHYYHMAHGKDFASRGIEMSEVRLNLDKMMEQKSTAVKALTGGIAHLFKQNKVVHVNGYGKITGKNQVTATKADGGTQVIDTKNILIATGSEVTPFPGITIDEDTIVSSTGALSLKKVPEKMVVIGAGVIGVELGSVWQRLGADVTAVEFLGHVGGVGIDMEISKNFQRILQKQGFKFKLNTKVTGATKKSDGKIDVSIEAASGGKAEVITCDVLLVCIGRRPFTKNLGLEELGIELDPRGRIPVNTRFQTKIPNIYAIGDVVAGPMLAHKAEDEGIICVEGMAGGAVHIDYNCVPSVIYTHPEVAWVGKSEEQLKEEGIEYKVGKFPFAANSRAKTNADTDGMVKILGQKSTDRVLGAHILGPGAGEMVNEAALALEYGASCEDIARVCHAHPTLSEAFREANLAASFGKSINF train_WT_idx001993 train +l-malate O=C(O)CCC(=O)C(=O)O MLSRSRCVSRAFSRSLSAFQKGNCPLGRRSLPGVSLCQGPGYPNSRKVVINNSVFSVRFFRTTAVCKDDLVTVKTPAFAESVTEGDVRWEKAVGDTVAEDEVVCEIETDKTSVQVPSPANGVIEALLVPDGGKVEGGTPLFTLRKTGAAPAKAKPAEAPAAAAPKAEPTAAAVPPPAAPIPTQMPPVPSPSQPPSGKPVSAVKPTVAPPLAEPGAGKGLRSEHREKMNRMRQRIAQRLKEAQNTCAMLTTFNEIDMSNIQEMRARHKEAFLKKHNLKLGFMSAFVKASAFALQEQPVVNAVIDDTTKEVVYRDYIDISVAVATPRGLVVPVIRNVEAMNFADIERTITELGEKARKNELAIEDMDGGTFTISNGGVFGSLFGTPIINPPQSAILGMHGIFDRPVAIGGKVEVRPMMYVALTYDHRLIDGREAVTFLRKIKAAVEDPRVLLLDL train_WT_idx001994 train +l-malate N=C(O)CCCCC1CCSS1 MQSWSRVYCSLAKRGHFNRISHGLQGLSAVPLRTYADQPIDADVTVIGSGPGGYVAAIKAAQLGFKTVCIEKNETLGGTCLNVGCIPSKALLNNSHYYHMAHGKDFASRGIEMSEVRLNLDKMMEQKSTAVKALTGGIAHLFKQNKVVHVNGYGKITGKNQVTATKADGGTQVIDTKNILIATGSEVTPFPGITIDEDTIVSSTGALSLKKVPEKMVVIGAGVIGVELGSVWQRLGADVTAVEFLGHVGGVGIDMEISKNFQRILQKQGFKFKLNTKVTGATKKSDGKIDVSIEAASGGKAEVITCDVLLVCIGRRPFTKNLGLEELGIELDPRGRIPVNTRFQTKIPNIYAIGDVVAGPMLAHKAEDEGIICVEGMAGGAVHIDYNCVPSVIYTHPEVAWVGKSEEQLKEEGIEYKVGKFPFAANSRAKTNADTDGMVKILGQKSTDRVLGAHILGPGAGEMVNEAALALEYGASCEDIARVCHAHPTLSEAFREANLAASFGKSINF train_WT_idx001995 train +l-malate Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(=N)[nH]1 MSERFPNDVDPIETRDWLQAIESVIREEGVERAQYLIDQLLAEARKGGVNVAAGTGISNYINTIPVEEQPEYPGNLELERRIRSAIRWNAIMTVLRASKKDLELGGHMASFQSSATIYDVCFNHFFRARNEQDGGDLVYFQGHISPGVYARAFLEGRLTQEQLDNFRQEVHGNGLSSYPHPKLMPEFWQFPTVSMGLGPIGAIYQAKFLKYLEHRGLKDTSKQTVYAFLGDGEMDEPESKGAITIATREKLDNLVFVINCNLQRLDGPVTGNGKIINELEGIFEGAGWNVIKVMWGSRWDELLRKDTSGKLIQLMNETVDGDYQTFKSKDGAYVREHFFGKYPETAALVADWTDEQIWALNRGGHDPKKIYAAFKKAQETKGKATVILAHTIKGYGMGDAAEGKNIAHQVKKMNMDGVRHIRDRFNVPVSDADIEKLPYITFPEGSEEHTYLHAQRQKLHGYLPSRQPNFTEKLELPSLQDFGALLEEQSKEISTTIAFVRALNVMLKNKSIKDRLVPIIADEARTFGMEGLFRQIGIYSPNGQQYTPQDREQVAYYKEDEKGQILQEGINELGAGCSWLAAATSYSTNNLPMIPFYIYYSMFGFQRIGDLCWAAGDQQARGFLIGGTSGRTTLNGEGLQHEDGHSHIQSLTIPNCISYDPAYAYEVAVIMHDGLERMYGEKQENVYYYITTLNENYHMPAMPEGAEEGIRKGIYKLETIEGSKGKVQLLGSGSILRHVREAAEILAKDYGVGSDVYSVTSFTELARDGQDCERWNMLHPLETPRVPYIAQVMNDAPAVASTDYMKLFAEQVRTYVPADDYRVLGTDGFGRSDSRENLRHHFEVDASYVVVAALGELAKRGEIDKKVVADAIAKFNIDADKVNPRLA train_WT_idx001997 train +l-malate N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 VNVGCVPKKVMWNTAVHSEFIHDHVDYGFQNCKSKFNWHVIKEKRDAYVSRLNNIYQNNLTKSHIEVIHGYATFRDGPQPTAEVNGKKFTAPHILIATGGVPTVPHENQIPGASLGITSDGFFQLEDLPSRSVIVGAGYIAVEIAGILSALGSKTSLMIRHDKVLRSFDSLISSNCTEELENAGGVEVLTVKKFSQVKEVKKTSSGLELHVVTALPGRKPTVTTIPDVDCLLWAIGRDPNSKGLNLNKLGIQTDDKGHILVDEFQNTNVKGVYAVGDVCGKALLTPVAIAAGRKLAHRLFEGKEDSRLDYDNIPTVVFSHPPIGTVGLTEDEAVHKYGKDNVKIYSTAFTPMYHAVTTRKTKCVMKMVCANKEEKVVGIHMQGIGCDEMLQGFAVAVKMGATKADFDNRVAIHPTSSEELVTLR train_WT_idx001999 train +l-malate CSS(C)(=O)=O MCKDKNEKKNYEHVNANEKNGYLASEKNELTKNKVEEHTYDYDYVVIGGGPGGMASAKEAAAHGARVLLFDYVKPSSQGTKWGIGGTCVNVGCVPKKLMHYAGHMGSIFKLDSKAYGWKFDNLKHDWKKLVTTVQSHIRSLNFSYMTGLRSSKVKYINGLAKLKDKNTVSYYLKGDLSKEETVTGKYILIATGCRPHIPDDVEGAKELSITSDDIFSLKKDPGKTLVVGASYVALECSGFLNSLGYDVTVAVRSIVLRGFDQQCAVKVKLYMEEQGVMFKNGILPKKLTKMDDKILVEFSDKTSELYDTVLYAIGRKGDIDGLNLESLNMNVNKSNNKIIADHLSCTNIPSIFAVGDVAENVPELAPVAIKAGEILARRLFKDSDEIMDYSYIPTSIYTPIEYGACGYSEEKAYELYGKSNVEVFLQEFNNLEISAVHRQKHIRAQKDEYDLDVSSTCLAKLVCLKNEDNRVIGFHYVGPNAGEVTQGMALALRLKVKKKDFDNCIGIHPTDAESFMNLFVTISSGLSYAAKGGCGGGKCG train_WT_idx002000 train +l-malate O=C1C=CC(=O)c2c(O)cccc21 MNDSKDAPKSYDFDLIIIGGGSGGLAAAKEAAKFDKKVMVLDFVTPTPLGTRWGLGGTCVNVGCIPKKLMHQAALLGQALKDSRNYGWKLEDTVKHDWEKMTESVQNHIGSLNWGYRVALREKKVVYENAYGKFIGPHKIMATNNKGKEKVYSAERFLIATGERPRYLGIPGDKEYCISSDDLFSLPYCPGKTLVVGASYVALECAGFLAGIGLDVTVMVRSILLRGFDQDMANKIGEHMEEHGIKFIRQFVPTKIEQIEAGTPGRLKVTAKSTNSEETIEDEFNTVLLAVGRDSCTRTIGLETVGVKINEKTGKIPVTDEEQTNVPYIYAIGDILEGKLELTPVAIQAGRLLAQRLYGGSTVKCDYDNVPTTVFTPLEYGCCGLSEEKAVEKFGEENIEVYHSFFWPLEWTVPSRDNNKCYAKVICNLKDNERVVGFHVLGPNAGEVTQGFAAALKCGLTKQQLDSTIGIHPVCAEIFTTLSVTKRSGGDILQSGCUG train_WT_idx002001 train +l-malate N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MPVDDCWLYFPASRGRTFVQTVWVAPTCPNCCWFPGFLPPVPRPPHVPRVLLRGPRGAVLPASRPSKTLPSSSQTPCPTDPCICPPPSTPDSRQEKNTQSELPNKKGQLQKLPTMNGSKDPPGSYDFDLIIIGGGSGGLAAAKEAAKFDKKVLVLDFVTPTPLGTRWGLGGTCVNVGCIPKKLMHQAALLGQALKDSRNYGWKVEDTVKHDWEKMTESVQSHIGSLNWGYRVALREKKVVYENAYGRFIGPHRIVATNNKGKEKIYSAERFLIATGERPRYLGIPGDKEYCISSDDLFSLPYCPGKTLVVGASYVALECAGFLAGIGLDVTVMVRSILLRGFDQDMANKIGEHMEEHGIKFIRQFVPTKIEQIEAGTPGRLRVTAQSTNSEETIEGEFNTVLLAVGRDSCTRTIGLETVGVKINEKTGKIPVTDEEQTNVPYIYAIGDILEGKLELTPVAIQAGRLLAQRLYGGSNVKCDYDNVPTTVFTPLEYGCCGLSEEKAVEKFGEENIEVYHSFFWPLEWTVPSRDNNKCYAKIICNLKDDERVVGFHVLGPNAGEVTQGFAAALKCGLTKQQLDSTIGIHPVCAEIFTTLSVTKRSGGDILQSGCUG train_WT_idx002002 train +l-malate OCCSSCCO MEKPPSPPPPPRAQTSPGLGKVGVLPNRRLGAVRGGLMSSPPGRRARLASPGTSRPSSEAREELRRRLRDLIEGNRVMIFSKSYCPHSTRVKELFSSLGVVYNILELDQVDDGASVQEVLTEISNQKTVPNIFVNKVHVGGCDRTFQAHQNGLLQKLLQDDSAHDYDLIIIGGGSGGLSCAKEAANLGKKVMVLDFVVPSPQGTTWGLGGTCVNVGCIPKKLMHQAALLGHALQDAKKYGWEYNQQVKHNWEAMTEAIQSHIGSLNWGYRVTLREKGVTYVNSFGEFVDLHKIKATNKKGQETFYTASKFVIATGERPRYLGIQGDKEYCITSDDLFSLPYCPGCTLVVGASYVGLECAGFLAGLGLDVTVMVRSVLLRGFDQEMAEKVGSYLEQQGVKFQRKFTPILVQQLEKGLPGKLKVVAKSTEGPETVEGIYNTVLLAIGRDSCTRKIGLEKIGVKINEKNGKIPVNDVEQTNVPHVYAIGDILDGKPELTPVAIQAGKLLARRLFGVSLEKCDYINIPTTVFTPLEYGCCGLSEEKAIEMYKKENLEVYHTLFWPLEWTVAGRDNNTCYAKIICNKFDNERVVGFHLLGPNAGEITQGFAAAMKCGLTKQLLDDTIGIHPTCGEVFTTLEITKSSGLDITQKGCUG train_WT_idx002003 train +l-malate N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MTSYDYDYVVIGGGSGGMASSKEAARLGARVALFDFVKPSTQGTKWGLGGTCVNVGCVPKKLMHYAGLLGAGLHDARHFGWRLGEPTHDWTALRTAVQNHVKSLNFGYRNGLRSAKVNYLNQLARFADPHTVEYTEKDGSVKRLTAAHICISVGGRPIIPTDVPGAVEHAITSDDIFALKNAPGRTLVVGASYIALECAGFLNELGYDVTVAVRSIVLRGFDRQCSEKVASLMADIGVKFKYGPLPTKIEKADGQLHVTFSDGTVDTYQTVLYATGRYADTGGLALENAGVVVGKNGKIPVINEVTNVPHIYAVGDIVEGGLELTPVAIRAGELLARRLFAGATEQMDYVNVPTAVFTPFEYGCVGYTEEAAIAKYGEENIETYLFEFASLELGAAHRSKVPARRADEFDDALPLPCLSKLVCLKPEGERVVGFHYVGPNAGEVTQGFALAVILGATKKDFNKVIGIHPTDAESFTALDITRASGQPFAASGGCGGGKCG train_WT_idx002004 train +l-malate N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MNSFLFSGGNMYDLIIIGGGPAGLAAGIYAVRFGLDTLVLEKSEISGQISMSDIVENYPGFPSISGLELMEKYRTHAQEVGVKTKITEVLSVRTEGAKKIVSTDSGDLEAKTLIIATGANPKHLGVPGEKEFISKGVSYCAICDGPFFKNKTVVVVGGGNSAVTDALLLSKVAQNVYLIHRRDRLKAAKVLQDRALATPNIEFILNTLVQEIAGSREGVKKVEKVILQDLNSKESRELSTNGVFIYVGIQPNTEFVNVEKNNEGFIITNRWMETSEKGIYAAGDCRDTPIWQLVAAVRDGAIAATAANEYIESLK train_WT_idx002005 train +l-malate N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MNSFLFSGGNMYDLIIIGGGPAGLAAGIYAVRFGLDTLVLEKSEISGQISMSDIVENYPGFPSISGLELMEKYRTHAQEVGVKTKITEVLSVRTEGAKKIVSTDSGDLEAKTLIIATGANPKHLGVPGEKEFISKGVSYCAICDGPFFKNKTVVVVGGGNSAVTDALLLSKVAQNVYLIHRRDRLKAAKVLQDRALATPNIEFILNTLVQEIAGSREGVKKVEKVILQDLNSKESRELSTNGVFIYVGIQPNTEFVNVEKNNEGFIITNRWMETSEKGIYAAGDCRDTPIWQLVAAVRDGAIAATAANEYIESLK train_WT_idx002006 train +l-malate O=S([O-])[O-] MLLLHRAVVLRLQQACRLKSIPSRICIQACSTNDSFQPQRPSLTFSGDNSSTQGWRVMGTLLGLGAVLAYQDHRCRAAQESTHIYTKEEVSSHTSPETGIWVTLGSEVFDVTEFVDLHPGGPSKLMLAAGGPLEPFWALYAVHNQSHVRELLAQYKIGELNPEDKVAPTVETSDPYADDPVRHPALKVNSQRPFNAEPPPELLTENYITPNPIFFTRNHLPVPNLDPDTYRLHVVGAPGGQSLSLSLDDLHNFPRYEITVTLQCAGNRRSEMTQVKEVKGLEWRTGAISTARWAGARLCDVLAQAGHQLCETEAHVCFEGLDSDPTGTAYGASIPLARAMDPEAEVLLAYEMNGQPLPRDHGFPVRVVVPGVVGARHVKWLGRVSVQPEESYSHWQRRDYKGFSPSVDWETVDFDSAPSIQELPVQSAITEPRDGETVESGEVTIKGYAWSGGGRAVIRVDVSLDGGLTWQVAKLDGEEQRPRKAWAWRLWQLKAPVPAGQKELNIVCKAVDDGYNVQPDTVAPIWNLRGVLSNAWHRVHVYVSP train_WT_idx002007 train +l-malate CC(O)=N[C@@H](CC[S@@](C)=O)C(=O)O MAFNIITPGRVYSATSLTFVSTIKAAFVKPPLASPSRRNLLRFSSSPLSFPSLRRGFHGGRIVAMGSSAPESVNKPEEEWRAILSPEQFRILRQKGTEYPGTGEYNKVFDDGIYCCAGCGTPLYKSTTKFDSGCGWPAFFDGLPGAITRTPDPDGRRIEITCAACGGHLGHVFKGEGFPTPTDERHCVNSISLKFTPENPTL train_WT_idx002010 train +l-malate C[S@@](=O)CC[C@H](N)C(=O)O MNKTEFYADLNRDFNALMAGETSFLATLANTSALLYERLTDINWAGFYLLEDDTLVLGPFQGKIACVRIPVGRGVCGTAVARNQVQRIEDVHVFDGHIACDAASNSEIVLPLVVKNQIIGVLDIDSTVFGRFTDEDEQGLRQLVAQLEKVLATTDYKKFFASVAG train_WT_idx002011 train +l-malate N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MAQEFVNCKIQPGKVVVFIKPTCPYCRRAQEILSQLPIKQGLLEFVDITATNHTNEIQDYLQQLTGARTVPRVFIGKDCIGGCSDLVSLQQSGELLTRLKQIGALQ train_WT_idx002012 train +l-malate N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MIWRRAALAGTRLVWSRSGSAGWLDRAAGAAGAAAAAASGMESNTSSSLENLATAPVNQIQETISDNCVVIFSKTSCSYCTMAKKLFHDMNVNYKVVELDLLEYGNQFQDALYKMTGERTVPRIFVNGTFIGGATDTHRLHKEGKLLPLVHQCYLKKSKRKEFQ train_WT_idx002013 train +l-malate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](O)[C@H]1O MSAAAATMAGSLSSHTLSSREFSGGLQVSSTRVRKLQRGAFAPMRPLCAVDPGRKSQSPVAPLAAVPSSTSDAVTLVQAAETSTVDVVDFEKLASELERASPLEIMDKALEMFGNDIAIAFSGAEDVALIEYARLTGRPFRVFSLDTGRLNPETYRFFDEVEKRYNIRIEYMFPDAVEVQALVRSKGLFSFYEDGHQECCRVRKVRPLRRALRGLRAWITGQRKDQSPGTRASVPTVQVDPSFEGFEGGTGSLIKWNPVANVDGQDIWRFLRTMAVPVNSLHSQGYVSIGCEPCTRPVLPGQHEREGRWWWEDAKAKECGLHKGNIKQDESVPPSSNGNGTAPSDLFSVVSLSRPGMENLLRLESRKDSWLVVLYAPWCRFCQGMEESFNEVAGVLGGDSGVKVGKFRADGDARAFAEEIGLVSFPTILFFPKHASKPVKYPSEQRDVDSLLAFVNALR train_WT_idx002014 train +l-malate O=C1O[C@H]([C@@H](O)CO)C(=O)C1=O DFVLDNEGNPLENGGTY train_WT_idx002016 train +l-malate O=C1O[C@H]([C@@H](O)CO)C(=O)C1=O MSTVKITPVAYSLSSSTLKRQLIPNPQFHRRNRTIFTQHFKNGTQRNLTVSMSSSDPLQICVKESVTTPNKLGDCPFCQRVLLTLEEKHLPYDMKLVDLSNKPEWFTNINPDGKVPVVKFDENWVADSDIIAKSLEERYPNPPLATPDEKSSVGSKIFPAFVGFIKSKDPSDGKEQGLLNELSSFNDYLKENGPFINGEKISAADLALGPKLYHMEIALGHYKNWSVPESLPYVKSYMKNIFSRDSFVKTIASTEDVIAGWAKHTS train_WT_idx002017 train +l-malate N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MSTVKITPVAYSLSSSTLKRQLIPNPQFHRRNRTIFTQHFKNGTQRNLTVSMSSSDPLQICVKESVTTPNKLGDCPFCQRVLLTLEEKHLPYDMKLVDLSNKPEWFTNINPDGKVPVVKFDENWVADSDIIAKSLEERYPNPPLATPDEKSSVGSKIFPAFVGFIKSKDPSDGKEQGLLNELSSFNDYLKENGPFINGEKISAADLALGPKLYHMEIALGHYKNWSVPESLPYVKSYMKNIFSRDSFVKTIASTEDVIAGWAKHTS train_WT_idx002018 train +l-malate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MFINRWLFSTNHKDIGTLYLLFGAWAGMVGTALSLLIRAELGQPGTLLGDDQIYNVVVTAHAFVMIFFMVMPIMIGGFGNWLVPLMIGAPDMAFPRMNNMSFWLLPPSFLLLLASSMVEAGAGTGWTVYPPLAGNLAHAGASVDLTIFSLHLAGVSSILGAINFITTIINMKPPAMSQYQTPLFVWSVMITAVLLLLSLPVLAAGITMLLTDRNLNTTFFDPAGGGDPILYQHLFWFFGHPEVYILILPGFGMISHIVTYYSGKKEPFGYMGMVWAMMSIGFLGFIVWAHHMFTVGMDVDTRAYFTSATMIIAIPTGVKVFSWLATLHGGNIKWSPAMMWALGFIFLFTVGGLTGIVLANSSLDIVLHDTYYVVAHFHYVLSMGAVFAIMGGFVHWFPLFSGYTLNDTWAKIHFAIMFVGVNMTFFPQHFLGLSGMPRRYSDYPDAYTMWNTISSMGSFISLTAVMLMVFIIWEAFASKREVLTVDLTTTNLEWLNGCPPPYHTFEEPTYVNLK train_WT_idx002019 train +l-malate [Cl-].[K+] MLNALTEKRTRGSMLWDYLTTVDHKKIAILYLVAGGFFFLVGGIEAMFIRIQLAKPENAFLSAQAYNEVMTMHGTTMIFLAAMPLLFALMNAVVPLQIGARDVSFPFLNALGFWLFFFGGIFLNLSWFLGGAPDAGWTSYASLSLHSKGHGIDFFVLGLQISGLGTLIAGINFLATIINMRAPGMTYMRLPLFTWTTFVASALILFAFPPLTVGLALMMLDRLFGTNFFNPELGGNTVIWEHLFWIFGHPEVYILILPAFGIFSEVIPVFARKRLFGYSSMVFAIVLIGFLGFMVWVHHMFTTGLGPIANAIFAVATMAIAIPTGIKIFNWLLTIWGGNVKYTTAMLYAVSFIPSFVLGGVTGVMLAAAAADYQFHDTYFVVAHFHYVIIGGVVFGLLAGVHFWWPKMFGKILHETMGKISFVLFFIGFHLTFFIQHFVGLMGMPRRVYTFLPGQGLETGNLISTIGAFFMAAAVILLLVNVIWTSVKGEYVGADPWHDGRTLEWTVSSPPPEYNFKQLPFVRGLDPLWIEKQAGHKSMTPAEPVDDIHMPNGSILPLIISFGLFVAAFGLLYRSDYAWGLPVIFIGLGITFITMLLRSVIDDHGYHIHKEELPNDDKGVKA train_WT_idx002021 train +l-malate [Cl-].[K+] MGDVEKGKKIFVQKCAQCHTVEKGGKHKTGPNLHGLFGRKTGQAPGFTYTDANKNKGITWKEETLMEYLENPKKYIPGTKMIFAGIKKKTEREDLIAYLKKATNE train_WT_idx002022 train +l-malate [Cl-].[K+] MVKHWRLILLLALVPLLLSGCGKPFLSTLKPAGEVADKQYDLTVLSTLIMVVVVAVVSVIFFYVIVRFRRSRVGENTIPKQVEGNKFLEITWTVIPILLLIILVIPVVLYTLELADTSPMDKKGRKAEDALVVNVRANLYWWEFEYPDYGIITSQELIVPTDQRVYFNLKASDVKHSFWIPSVGGKLDTNTDNENKFFLTFDSKRSKEAGDMFFGKCAELCGPSHALMDFKVKTMSAKEFQGWTKEMKNYKSTAESDLAKQGEELFKEKNCLSCHAVEPNDKRAEAARTAPNLATFGERTKVAGVKEANKENVKAWLKDPDSIKPGNKMTGTYPKLSDSETNALYEYLKGLKAESK train_WT_idx002023 train +l-malate [Cl-].[K+] MQVQEKFTAETFPASPEKVTLEGKNKFLGFWLFLGGETVLFASLFATFLALRNSNAGDPPTTEMFDVTLVFIATMLLLTSSLTSVYAMYHMKNFSFGKMQLWLGITILLGAGFLGLEIYEFKHYTHEFGFTITSSALGSAFYTLVGTHGAHVAFGLMWISTLMIRNAKRGLNLYTAPKFYVASLYWHFIDVVWVFIFTVVYLMGMVG train_WT_idx002024 train +l-malate C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MSSLSIPRQSLYYVNKVTEGRSVSNVQVVSPCQKQGQTYVTAFTPLTSNVQVHTSLEQLSTIRNADVLIFNNALSQIITNADLLTDFLKNATNATAIGGTVIIREDLKDCSDKRQVARLTDYFDVFRTTDSDGNNTGLDLYTVDQVEHSNYVEQNFLDFIFVFRKKVFAPTTDATITFRDFLDKTQYTNTGIDAYEWMFGVNFISPGGYDENLKIIKRFGDFKPGQTMLDIGVGIGGGARQVADEFGVHVHGIDLSSNMLAIALERLHEEKDSRVKYSITDALVYQFEDNSFDYVFSRDCIQHIPDTEKLFSRIYKALKPGGKVLITMYGKGYGEQSDKFKTYVAQRAYFLKNLKEIADIANKTGFVNVQTENMTPRFKEILLEERGHLEQNEAEFMSKFTQRERDSLISGWTDKLGYIEKDNHNWNFFLAQKPFPK train_WT_idx002026 train +l-malate CN(C)CCOP(=O)(O)O MSSLSIPRQSLYYVNKVTEGRSVSNVQVVSPCQKQGQTYVTAFTPLTSNVQVHTSLEQLSTIRNADVLIFNNALSQIITNADLLTDFLKNATNATAIGGTVIIREDLKDCSDKRQVARLTDYFDVFRTTDSDGNNTGLDLYTVDQVEHSNYVEQNFLDFIFVFRKKVFAPTTDATITFRDFLDKTQYTNTGIDAYEWMFGVNFISPGGYDENLKIIKRFGDFKPGQTMLDIGVGIGGGARQVADEFGVHVHGIDLSSNMLAIALERLHEEKDSRVKYSITDALVYQFEDNSFDYVFSRDCIQHIPDTEKLFSRIYKALKPGGKVLITMYGKGYGEQSDKFKTYVAQRAYFLKNLKEIADIANKTGFVNVQTENMTPRFKEILLEERGHLEQNEAEFMSKFTQRERDSLISGWTDKLGYIEKDNHNWNFFLAQKPFPK train_WT_idx002027 train +nadp+ C[N+](C)(C)CCOP(=O)([O-])O MSSLSIPRQSLYYVNKVTEGRSVSNVQVVSPCQKQGQTYVTAFTPLTSNVQVHTSLEQLSTIRNADVLIFNNALSQIITNADLLTDFLKNATNATAIGGTVIIREDLKDCSDKRQVARLTDYFDVFRTTDSDGNNTGLDLYTVDQVEHSNYVEQNFLDFIFVFRKKVFAPTTDATITFRDFLDKTQYTNTGIDAYEWMFGVNFISPGGYDENLKIIKRFGDFKPGQTMLDIGVGIGGGARQVADEFGVHVHGIDLSSNMLAIALERLHEEKDSRVKYSITDALVYQFEDNSFDYVFSRDCIQHIPDTEKLFSRIYKALKPGGKVLITMYGKGYGEQSDKFKTYVAQRAYFLKNLKEIADIANKTGFVNVQTENMTPRFKEILLEERGHLEQNEAEFMSKFTQRERDSLISGWTDKLGYIEKDNHNWNFFLAQKPFPK train_WT_idx002028 train +mg2+ C=Cc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[n-]2)c(C)c5C=C)C(C)=C4CCC(=O)O)C(CCC(=O)[O-])=C3C.[Mg+2] MTNAALDDKTIVRDYFNSTGFDRWRRIYGDGQVNFVQKDIRVGHQQTVDSVVAWLVADGNLPGLLVCDAGCGVGSLSIPLAQAGALVYGSDISEKMVGEAQQKAQEVLAYGNQPTFMTQDLAQLGGKYDTVICLDVLIHYPTEEASAMISHLASLADRRLILSFAPKTLGLTVLKKIGGLFPGPSKTTRAYQHKEADIRKILGDNGFSIARTGMTSTRFYYSRILEAVRS train_WT_idx002029 train +mg2+ COc1ccc(CC2NCCc3cc(OC)c(O)cc32)cc1O MAVEGKQVAPKKAIIVELLKKLELGLVPDDEIKKLIRIQLGRRLQWGCKSTYEEQIAQLVNLTHSLRQMKIATEVETLDDQMYEVPIDFLKIMNGSNLKGSCCYFKNDSTTLDEAEIAMLELYCERAQIKDGHSVLDLGCGQGALTLYVAQKYKNSRVTAVTNSVSQKEFIEEESRKRNLSNVEVLLADITTHKMPDTYDRILVVELFEHMKNYELLLRKIKEWMAKDGLLFVEHICHKTFAYHYEPIDEDDWFTEYVFPAGTMIIPSASFFLYFQDDVSVVNHWTLSGKHFSRTNEEWLKRLDANVELIKPMFVTITGQCRQEAMKLINYWRGFCLSGMEMFGYNNGEEWMASHVLFKKK train_WT_idx002030 train +mg2+ C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MGSSAGEIMGRLMKGEIEDEELKKLIRHQWDRRIEWGYKPTHEKQLAFNLDFIKGLKEMVMSGEIDTMNKETYELPTAFLEAVFGKTVKQSCCYFKDENSTIDEAEEAAHELYCERAQIKDGQTVLDIGCGQGGLVLYIAEKYKNCHVTGLTNSKAQANYIEQQAEKLELTNVDVIFADVTKFDTDKTYDRILVVETIEHMKNIQLFMKKLSTWMTEDSLLFVDHISHKTFNHNFEALDEDDWYSGFIFPKGCVTILSSSTLLYFQDDVSALDHWVVNGMHMARSVEAWRKKLDETIEAAREILEPGLGSKEAVNQVITHIRTFCIGGYEQFSYNNGEEWMITQILFKKK train_WT_idx002031 train +nadp+ c1cc2c(c3c1CC1c4cc5c(cc4CCN1C3)OCO5)OCO2 MGSIDEVKKESAGETLGRLLKGEIKDEELKKLIKFQFEKRLQWGYKSSHQEQLSFNLDFIKSLKKMEMSGEIETMNKETYELPSEFLEAVFGKTVKQSMCYFKHESATIDEAEEAAHELYCERAQIKDGQTVLDIGCGQGGLVLYIARKYKKCHVTGLTNSKAQVNYLLKQAEKLGLTNVDAILADVTQYESDKTYDRLLMIEAIEHMKNLQLFMKKLSTWMTEESLLFVDHVCHKTFAHFFEAVDEDDWYSGFIFPPGCATILAANSLLYFQDDVSVVDHWVVNGMHMARSVDIWRKALDKNMEAAKEILLPGLGGSHEAVNGVVTHIRTFCMGGYEQFSMNDGDEWMVAQLLFKKK train_WT_idx002032 train +nadp+ N[C@@H](CCS)C(=O)O KCSAGVARKAAEEISLQTGIKRFVAGALGPTNKTLSVSPSVEKPDYRNITFDELVEAYKEQAKGLLDGGVDILLIETIFDTANAKAALFAVQKLFEEEYAPRPIFISGTIVDKSGRTLSGQTGEAFVISVSHADPLCIGLNCALGAAEMRPFIEIIGKCTTAY train_WT_idx002034 train +nadp+ CC(C)=CCC[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3CC[C@H]4C(C)(C)[C@@H](O)CC[C@@]45C[C@@]35CC[C@]12C MQKKKKNRNEVVLCSAEGTGGCSRLAAMDLASNLGGKIDKAEVLSAVQKYEKYHVCYGGQEEERKANYTDMVNKYYDLVTSFYEFGWGESFHFAPRWKGESLRESIKRHEHFLPLQLGLKPGQKVLDVGCGIGGPLREISRFSSTSITGLNNNEYQITRGKELNRIAGVDKTCNFVKADFMKMPFPDNSFDAVYAIEATCHAPDAYGCYKEIFRVLKPGQYFAAYEWCMTDSFDPQNPEHQKIKAEIEIGDGLPDIRLTAKCLEALKQAGFEVIWEKDLAVDSPLPWYLPLDKSHFSLSSFRLTAVGRLFTKNMVKVLEYVGLAPKGSLRVQDFLEKAAEGLVEGGKREIFTPMYFFLARKPDLDRN train_WT_idx002035 train +l-malate C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MALQKVDISLSTEQLLQAQVHVWNHMYAFANSMSLKCAIQLGIPDILHKHGRPMTLSQLLQSIPINKEKTQCFQRLMRALVNSNFFIEENNSNNQEVCYWLTPASCLLLKEAPLTVTPLVQVVLDPTFTNPWHHMSEWFTHEKHATQFEAANGCTFWEKLANEPSKGRFFDEAMSCDSRLIAHVFTKDYKHVIEGIRTLVDVGGGNGTMAKAIVEAMPTIKCTVIDLPHVVAGLESTDNLNYIGGDMFQSIPSADAILLKSIIHDWDDVEGLKILKKCKDAVVMGGKVIIIDVVVGVNHDIDEVLEDQLHFDMAMMCYFNAKERTMSEWEKLIYDAGFKSYKLTPAFGVRSLIEAYP train_WT_idx002036 train +l-malate C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MALQNMDISLSTEQLLQAQAHVWNHMYAFANSMSLKCAIQLGIPDILHKHDHPMTLSQLLKAIPINKEKSQSFQRLMRALVNSNFFIEENSNNQEVCYWLTPASRLLLKGAPLTVAPLVQVVLDPTFTNPWHYMSEWFKHENHATQFEAANGCTFWEKLANKPSMGRFFDEAMSCDSRLVAHVLTKDYKHVIDGIRTLVDVGGGNGTMAKAIVEAVPTMKCTVLDLPHVVAGLESTDKLSYIGGDMFQSIPSADAILLKFIIHDWDDEEGLKILKRCKDAVGIGGKVIIIDVVVGVNHDVDEVLEDQLHFDMAMMSYFNAKERTMNEWEKLISAAGFTSYKLTPAFGVRSLIEAYP train_WT_idx002038 train +l-malate C=CCc1ccc(O)cc1 MALQNMDISLSTEQLLQAQAHVWNHMYAFANSMSLKCAIQLGIPDILHKHDHPMTLSQLLKAIPINKEKSQSFQRLMRALVNSNFFIEENSNNQEVCYWLTPASRLLLKGAPLTVAPLVQVVLDPTFTNPWHYMSEWFKHENHATQFEAANGCTFWEKLANKPSMGRFFDEAMSCDSRLVAHVLTKDYKHVIDGIRTLVDVGGGNGTMAKAIVEAVPTMKCTVLDLPHVVAGLESTDKLSYIGGDMFQSIPSADAILLKFIIHDWDDEEGLKILKRCKDAVGIGGKVIIIDVVVGVNHDVDEVLEDQLHFDMAMMSYFNAKERTMNEWEKLISAAGFTSYKLTPAFGVRSLIEAYP train_WT_idx002039 train +co2 N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MKIDILDKGFVELVDVMGNDLSAVRAARVSFDMGLKDEERDRHLIEYLMKHGHETPFEHIVFTFHVKAPIFVARQWFRHRIASYNELSGRYSKLSYEFYIPSPERLEGYKTTIPPERVTEKISEIVDKAYRTYLELIESGVPREVARIVLPLNLYTRFFWTVNARSLMNFLNLRADSHAQWEIQQYALAIARIFKEKCPWTFEAFLKYAYKGDILKEVQV train_WT_idx002040 train +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MLSKEGGFSEEQRARLSHFVTNLDSPIFALKNLPEVVKGALFSKYSRSTLGLRTLLLKEFLDGEGGNFLDDDQQDCELGIQKAVDFYRRVLDNFGDDSVGELGGAHLALEQVSMLAAKILEDARIGGSPLEKSSRYVYFDQKVNGEYLYYRDPILMTSAFKDVFLDTCDFLFNTYSDLIPQVRSHFEKLYPKDPEVSQSAYTVSLRAKVLDCLRGLLPAATLTNLGFFGNGRFWQNLLHRLQDNSLVEVRNIGEQSLTELMKIIPSFVSRAESHHYHHQAMVDYRRALKEQLKSFAHRYGEEREISKEAGVKLVYGDPDGLYKIAAAYMFPYSEHTYAELLDICRNIPNEDLMRILESGASFRENRRHKSPRGLECAEFAFDITADFGAYRDLQRHRILTQERQLLTTKLGYTMPSQLIDTPMEAPFRGAMEKADQAYRLIAEEFPEEAQYVVPLAYNIRWLFHINARGLQWLCELRSQPQGHESYRKIAIDMAREVIQFHPAYELFLKFVDYSETDLGRLQQESRKKS train_WT_idx002041 train +pyruvate O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1 MLSKEGGFSEEQRARLSHFVTNLDSPIFALKNLPEVVKGALFSKYSRSTLGLRTLLLKEFLDGEGGNFLDDDQQDCELGIQKAVDFYRRVLDNFGDDSVGELGGAHLALEQVSMLAAKILEDARIGGSPLEKSSRYVYFDQKVNGEYLYYRDPILMTSAFKDVFLDTCDFLFNTYSDLIPQVRSHFEKLYPKDPEVSQSAYTVSLRAKVLDCLRGLLPAATLTNLGFFGNGRFWQNLLHRLQDNSLVEVRNIGEQSLTELMKIIPSFVSRAESHHYHHQAMVDYRRALKEQLKSFAHRYGEEREISKEAGVKLVYGDPDGLYKIAAAYMFPYSEHTYAELLDICRNIPNEDLMRILESGASFRENRRHKSPRGLECAEFAFDITADFGAYRDLQRHRILTQERQLLTTKLGYTMPSQLIDTPMEAPFRGAMEKADQAYRLIAEEFPEEAQYVVPLAYNIRWLFHINARGLQWLCELRSQPQGHESYRKIAIDMAREVIQFHPAYELFLKFVDYSETDLGRLQQESRKKS train_WT_idx002042 train +pyruvate N#C[S-] MAEEQQNSDQSNGGNVIPTPEEVATFLHKTVEEGGWEKCWEEEITPWDQGRATPLIVHLVDTSSLPLGRALVPGCGGGHDVVAMASPERFVVGLDISESALAKANETYGSSPKAEYFSFVKEDVFTWRPTELFDLIFDYVFFCAIEPEMRPAWAKSMYELLKPDGELITLMYPITDHVGGPPYKVDVSTFEEVLVPIGFKAVSVEENPHAIPTRKGKEKLGRWKKIN train_WT_idx002043 train +nadph N#C[S-] MAEEQQNSSYSIGGNILPTPEEAATFQPQVVAEGGWDKCWEDGVTPWDQGRATPLILHLLDSSALPLGRTLVPGCGGGHDVVAMASPERFVVGLDISDKALNKANETYGSSPKAEYFSFVKEDVFTWRPNELFDLIFDYVFFCAIEPEMRPAWGKSMHELLKPDGELITLMYPMTDHEGGAPYKVALSSYEDVLVPVGFKAVSVEENPDSIPTRKGKEKLARWKKIN train_WT_idx002044 train +pyruvate [Cl-] MAEEQQNSSYSIGGNILPTPEEAATFQPQVVAEGGWDKCWEDGVTPWDQGRATPLILHLLDSSALPLGRTLVPGCGGGHDVVAMASPERFVVGLDISDKALNKANETYGSSPKAEYFSFVKEDVFTWRPNELFDLIFDYVFFCAIEPEMRPAWGKSMHELLKPDGELITLMYPMTDHEGGAPYKVALSSYEDVLVPVGFKAVSVEENPDSIPTRKGKEKLARWKKIN train_WT_idx002046 train +mn2+ C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MAEEQQNSDQSNGGNVIPTPEEVATFLHKTVEEGGWEKCWEEEITPWDQGRATPLIVHLVDTSSLPLGRALVPGCGGGHDVVAMASPERFVVGLDISESALAKANETYGSSPKAEYFSFVKEDVFTWRPTELFDLIFDYVFFCAIEPEMRPAWAKSMYELLKPDGELITLMYPITDHVGGPPYKVDVSTFEEVLVPIGFKAVSVEENPHAIPTRKGKEKLGRWKKIN train_WT_idx002047 train +nadp+ [SH-] MAEEQQNSSYSIGGNILPTPEEAATFQPQVVAEGGWDKCWEDGVTPWDQGRATPLILHLLDSSALPLGRTLVPGCGGGHDVVAMASPERFVVGLDISDKALNKANETYGSSPKAEYFSFVKEDVFTWRPNELFDLIFDYVFFCAIEPEMRPAWGKSMHELLKPDGELITLMYPMTDHEGGAPYKVALSSYEDVLVPVGFKAVSVEENPDSIPTRKGKEKLARWKKIN train_WT_idx002048 train +nadp+ C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MAEEQQNSSYSIGGNILPTPEEAATFQPQVVAEGGWDKCWEDGVTPWDQGRATPLILHLLDSSALPLGRTLVPGCGGGHDVVAMASPERFVVGLDISDKALNKANETYGSSPKAEYFSFVKEDVFTWRPNELFDLIFDYVFFCAIEPEMRPAWGKSMHELLKPDGELITLMYPMTDHEGGAPYKVALSSYEDVLVPVGFKAVSVEENPDSIPTRKGKEKLARWKKIN train_WT_idx002049 train +nadp+ N=C(N)NCC(=O)O MSSSAASPLFAPGEDCGPAWRAAPAAYDTSDTHLQILGKPVMERWETPYMHSLAAAAASRGGRVLEVGFGMAIAASRVQQAPIKEHWIIECNDGVFQRLQNWALKQPHKVVPLKGLWEEEAPTLPDGHFDGILYDTYPLSEETWHTHQFNFIKTHAFRLLKPGGILTYCNLTSWGELMKSKYTDITAMFEETQVPALLEAGFQRENICTEVMALVPPADCRYYAFPQMITPLVTKH train_WT_idx002050 train +d-ribulose C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MQRRRRAPPASQPAQDSGHSEEVEVQFSAGRLGSAAPAGPPVRGTAEDEERLEREHFWKVINAFRYYGTSMHERVNRTERQFRSLPDNQQKLLPQFPLHLDKIRKCVDHNQEILLTIVNDCIHMFENKEYGEDANGKIMPASTFDMDKLKSTLKQFVRDWSGTGKAERDACYKPIIKEIIKNFPKERWDPSKVNILVPGAGLGRLAWEIAMLGYACQGNEWSFFMLFSSNFVLNRCSEVDKYKLYPWIHQFSNNRRSADQIRPIFFPDVDPHSLPPGSNFSMTAGDFQEIYSECNTWDCIATCFFIDTAHNVIDYIDTIWRILKPGGIWINLGPLLYHFENLANELSIELSYEDIKNVVLQYGFQLEVEKESVLSTYTVNDLSMMKYYYECVLFVVRKPQ train_WT_idx002053 train +nadph NCCC(O)=N[C@@H](Cc1cnc[nH]1)C(=O)O MQRRRRPPPPTSRLPEGCGGGGGGSEEVEVQFSAGRWGSAAAVSAAAAAATRSTEEEEERLEREHFWKIINAFRYYGTSMHERVNRTERQFRSLPANQQKLLPQFLLHLDKIRKCIDHNQEILLTIVNDCIHMFENKEYGEDGNGKIMPASTFDMDKLKSTLKQFVRDWSETGKAERDACYQPIIKEILKNFPKERWDPSKVNILVPGAGLGRLAWEIAMLGYACQGNEWSFFMLFSSNFVLNRCSEINKYKLYPWIHQFSNNRRSADQIRPIFFPDVDPHSLPPGSNFSMTAGDFQEIYSECNTWDCIATCFFIDTAHNVIDYIDTIWKILKPGGIWINLGPLLYHFENLANELSIELSYEDIKNVVLQYGFKVEVEKESVLSTYTVNDLSMMKYYYECVLFVVRKPQ train_WT_idx002054 train +nadph NCCC(O)=N[C@@H](Cc1cnc[nH]1)C(=O)O MSAACAVSREAQPALPPPPRGDRDPPAKAMRRGLRRGREEEQDQERLPWPAESGGGDPEGEQEAWRSGERRRRQPQEPRALAAAARVEEEAEEERMEREHFRRIINAFRYYGTNMHERVNRTERQFKSLPANQQSLLPQFLPHLDKIRKCIDHNQEILQTIVNDCVHMFENKEYGEDGGGKITPASTFDMDKLKSTLKQFVRDWSEEGKPERDSCYQPIISEIVKNFPKERWDFSKVNILVPGAGLGRLAWEIAMLGYACQGNEWSLFMLFSSNFVLNRCSEVNSCKLYPWIHQFSNNKRSADQIRPIYFPDVDPHSLPSGSNFSMTAGDFQEIYSECNTWDCIATCFFIDTAHNVIDYIDTIWKILKPGGIWINVGPLLYHFENLANELSIELSYEDIKNVILQYGFHIEVEKESVLSTYTVNELSMMKYYYECVLFVVRKPEEKCFE train_WT_idx002055 train +nadph NCCC(O)=N[C@@H](Cc1cnc[nH]1)C(=O)O MDENEFDNQRENKAVARVIISFLKYEEYALKEIYNLRVKKWASISDRQKDMVPNYTKYLANLKAAIIENGKFFRSVAEYALQSISFEPGEIVQPNDLDMSKTCSLLTQVYREWSAEAISERNCLNSRLVPFLKTLSPPKADILIPGCGTGRLLVDLSRMGYNCEGNEFSYHMLLVSQYMLNAGLLQNQIIIYPFIHCFSHWKKIEDQLSPIKVPDIEAWSSNKGMGSMSICAGSFVDCYGRNQGTKISSHYTFSRRMQLSRAKAENSKDVVVTNFFIDTGSNILDYLDTIGHVLKPGGIWCNFGPLLYHFENDHGVETTYEVNPYSGFQDKINDYTPLMGLELSSDDIISIATNHLDFELIRRESGILCGYGRYAGPESCAMPGYMCHYWILKSNPTNES train_WT_idx002056 train +nadph Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1 MDLANGVISAELLHAQAHVWNHIFNFIKSMSLKCAIQLGIPDIIHNHGKPMTLPELVAKLPVHPKRSQCVYRLMRILVHSGFLAAQRVQQGKEEEGYVLTDASRLLLMDDSLSIRPLVLAMLDPILTKPWHYLSAWFQNDDPTPFHTAYERSFWDYAGHEPQLNNSFNEAMASDARLLTSVLLKEGQGVFAGLNSLVDVGGGTGKVAKAIANAFPHLNCTVLDLSHVVAGLQGSKNLNYFAGDMFEAIPPADAILLKWILHDWSNEECVKILKRCREAIPSKENGGKVIIIDMIMMKNQGDYKSTETQLFFDMTMMIFAPGRERDENEWEKLFLDAGFSHYKITPILGLRSLIEVYP train_WT_idx002058 train +nadph C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MGHQAQHGTDDTEELLAAHRQLWCHALGYVKSMALKCALDLRIPDTIDRCGGSATLGELLAASEISASNHDYLRRVMRTLTAMRIFAASHDPAKADDAAAISYQLTPASRLLVSSSSSVDDAAGASKENTTTPSILPNIAHLVRPNTISLLFSMGEWMKDESAASVSLYETVHRQGMWACVEDDAANRASFYESMDADTRLVMQAVVRRCPHVFDGIKSLVDVGGGRGTAAAAVVAAFPHIQRCTVMDLPHVVAEAPAGTAGLSFHGGDMFEHIPSADALMLKWILHDWDEDKCIKIMERCKEAIGGKEAGGKVIIIDTVLGSRADDDDDDKTCRETYVLDLHILSFVNGAEREEHEWRRIFLAAGFRDYKITHTRGIPSIIEVFP train_WT_idx002059 train +d-ribulose 5-phosphate C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MTTETTTATATAKIPAPATPYQEDIARYWNNEARPVNLRLGDVDGLYHHHYGIGPVDRAALGDPEHSEYEKKVIAELHRLESAQAEFLMDHLGQAGPDDTLVDAGCGRGGSMVMAHRRFGSRVEGVTLSAAQADFGNRRARELRIDDHVRSRVCNMLDTPFDKGAVTASWNNESTMYVDLHDLFSEHSRFLKVGGRYVTITGCWNPRYGQPSKWVSQINAHFECNIHSRREYLRAMADNRLVPHTIVDLTPDTLPYWELRATSSLVTGIEKAFIESYRDGSFQYVLIAADRV train_WT_idx002060 train +nadph OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O MSSSSHRGILKTEALTKYLLETSAYPREHEQLKGLREATVEKHKYWSLMNVPVDEGLFISMLLKIMNAKKTIELGVFTGYSLLATALALPQDGKIIAVDPDKEAYQTGVPFIKKAGVEHKINFIQSDAMSVLNDLIADGKEEGTLDFAMVDADKENYLNYHELLLKLVRVGGIIAYDNTLWFGSVARSEEEEMMDFERAGRVHLMKLNKFLASDPRVELSHLSIGDGVALCRRLY train_WT_idx002062 train +nadph Oc1cc(O)c2cc(O)c(-c3ccc(O)c(O)c3)[o+]c2c1 MSSSSHRGILKTEALTKYLLETSAYPREHEQLKGLREATVEKHKYWSLMNVPVDEGLFISMLLKIMNAKKTIELGVFTGYSLLATALALPQDGKIIAVDPDKEAYQTGVPFIKKAGVEHKINFIQSDAMSVLNDLIADGKEEGTLDFAMVDADKENYLNYHELLLKLVRVGGIIAYDNTLWFGSVARSEEEEMMDFERAGRVHLMKLNKFLASDPRVELSHLSIGDGVALCRRLY train_WT_idx002063 train +nad+ O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 MSSSSHRGILKTEALTKYLLETSAYPREHEQLKGLREATVEKHKYWSLMNVPVDEGLFISMLLKIMNAKKTIELGVFTGYSLLATALALPQDGKIIAVDPDKEAYQTGVPFIKKAGVEHKINFIQSDAMSVLNDLIADGKEEGTLDFAMVDADKENYLNYHELLLKLVRVGGIIAYDNTLWFGSVARSEEEEMMDFERAGRVHLMKLNKFLASDPRVELSHLSIGDGVALCRRLY train_WT_idx002064 train +nad+ C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MDVRQVLHMKGGAGENSYAMNSFIQRQVISITKPITEAAITALYSGDTVTTRLAIADLGCSSGPNALFAVTELIKTVEELRKKMGRENSPEYQIFLNDLPGNDFNAIFRSLPIENDVDGVCFINGVPGSFYGRLFPRNTLHFIHSSYSLMWLSQVPIGIESNKGNIYMANTCPQSVLNAYYKQFQEDHALFLRCRAQEVVPGGRMVLTILGRRSEDRASTECCLIWQLLAMALNQMVSEGLIEEEKMDKFNIPQYTPSPTEVEAEILKEGSFLIDHIEASEIYWSSCTKDGDGGGSVEEEGYNVARCMRAVAEPLLLDHFGEAIIEDVFHRYKLLIIERMSKEKTKFINVIVSLIRKSD train_WT_idx002066 train +isocitrate Nc1ccccc1C(=O)[O-] MPMRIERDLHMAIGNGETSYTKNSRIQEKAMFQMKSVLEEATRAVCTTLLPQTMVVADLGCSSGPNTLRFVTEVTRIIAHHCKLEHNRRHDHLPQLQFFLNDLPGNDFNNLFQLIEQFNKSSTTHKGDAATEALQPPCYISGLPGSYYTRIFPSESVHLFHSLFCLQWRSQAPEQLKGTQKSCLDIYITKTMSPSMVKLFQQQFQKDFSLFLRLRYEELVSGGQMVLTFIGRKHEDVFTGESNHLYGLLAQSLKSLVDEGLVEKEKLESFYLPIYSPSVGEVEAIVKQLGLFNMNHVKVFEINWDPYDDSEGDDVHNSIESGENVAKCLRAVMEPLVASQFGERILDELFKEYARRVAKHLENEKTKHAVLVLSIEKAIIHV train_WT_idx002067 train +isocitrate NCC(O)c1ccccc1 MSGADRSPNAGAAPDSAPGQAAVASAYQRFEPRAYLRNNYAPPRGDLCNPNGVGPWKLRCLAQTFATGEVSGRTLIDIGSGPTVYQLLSACSHFEDITMTDFLEVNRQELGRWLQEEPGAFNWSMYSQHACLIEGKGECWQDKERQLRARVKRVLPIDVHQPQPLGAGSPAPLPADALVSAFCLEAVSPDLASFQRALDHITTLLRPGGHLLLIGALEESWYLAGEARLTVVPVSEEEVREALVRSGYKVRDLRTYIMPAHLQTGVDDVKGVFFAWAQKVGL train_WT_idx002070 train +isocitrate N[C@@H](C[SeH])C(=O)O MSSPLITDFLHQAGRAAVIAGGLGTELQRHGADLNDPLWSAKCLLSCPHLIRQVHLDYLENGADIIITASYQATIQGFKAKGFSDEEGEALLRRSVEIAREARDLYYQRCAESSSDNGDDSRILKQRPILIAGSVGSYGAYLADGSEFSGNYGDAIKSETLKDFHRRKVQILADSGVDLLAFEAVPNKLEAQAYADLLEEENIITPAWFAFTSKDGNNVVSGDSIEECGSIAESCDKVVAVGINCTPPRFIHDLILLLKKVTAKPIVIYPNSGETYDAIRKEWGQNSGVTDEDFVSYVDKWCESGASLVGGCCRTTPDTIRGIYKILSSGQSPTFSAK train_WT_idx002071 train +isocitrate N[C@@H](C[SeH])C(=O)O MSQNNPLRALLDKQDILLLDGAMATELEARGCNLADSLWSAKVLVENPELIREVHLDYYRAGAQCAITASYQATPAGFAARGLDEAQSKALIGKSVELARKAREAYLAENPQAGTLLVAGSVGPYGAYLADGSEYRGDYHCSVEAFQAFHRPRVEALLDAGADLLACETLPNFSEIEALAELLTAYPRARAWFSFTLRDSEHLSDGTPLRDVVALLAGYPQVVALGINCIALENTTAALQHLHGLTVLPLVVYPNSGEHYDAVSKTWHHHGEHCAQLADYLPQWQAAGARLIGGCCRTTPADIAALKARS train_WT_idx002072 train +isocitrate C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O METKQTKKEAVANLIKRIEHGEVSDEEIRGMMKIQVQKRLKWGYKPTHEQQLAQLVTFAQSLKGMEMAEEVDTLDAELYEIPLPFLHIMCGKTLKFSPGYFKDESTTLDESEVYMMDLYCERAQIKDGQSILDLGCGHGSLTLHVAQKYRGCKVTGITNSVSQKEFIMDQCKKLDLSNVEIILEDVTKFETEITYDRIFAVALIEHMKNYELFLKKVSTWIAQYGLLFVEHHCHKVFAYQYEPLDEDDWYTEYIFPSGTLVMSSSSILLYFQEDVSVVNHWTLSGKHPSLGFKQWLKRLDDNIDEVKEIFESFYGSKEKAMKFITYWRVFCIAHSQMYSTNNGEEWMLSQVLFKKK train_WT_idx002073 train +isocitrate CCCCCCCc1cc(=O)c2ccccc2n1O MSTVLTYIRAVDIYEHMTESLDLEFESAYRGESVAFGEGVRPPWSIGEPQPELAALIVQGKFRGDVLDVGCGEAAISLALAERGHTTVGLDLSPAAVELARHEAAKRGLANASFEVADASSFTGYDGRFDTIVDSTLFHSMPVESREGYLQSIVRAAAPGASYFVLVFDRAAIPEGPINAVTEDELRAAVSKYWIIDEIKPARLYARFPAGFAGMPALLDIREEPNGLQSIGGWLLSAHLG train_WT_idx002076 train +isocitrate C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MSETELRKRQAQFTRELHGDDIGKKTGLSALMSKNNSAQKEAVQKYLRNWDGRTDKDAEERRLEDYNEATHSYYNVVTDFYEYGWGSSFHFSRFYKGESFAASIARHEHYLAYKAGIQRGDLVLDVGCGVGGPAREIARFTGCNVIGLNNNDYQIAKAKYYAKKYNLSDQMDFVKGDFMKMDFEENTFDKVYAIEATCHAPKLEGVYSEIYKVLKPGGTFAVYEWVMTDKYDENNPEHRKIAYEIELGDGIPKMFHVDVARKALKNCGFEVLVSEDLADNDDEIPWYYPLTGEWKYVQNLANLATFFRTSYLGRQFTTAMVTVMEKLGLAPEGSKEVTAALENAAVGLVAGGKSKLFTPMMLFVARKPENAETPSQTSQEATQ train_WT_idx002077 train +isocitrate C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MQKKKKNRNEVVLCSAEGTGGCSRLAAMDLASNLGGKIDKAEVLSAVQKYEKYHVCYGGQEEERKANYTDMVNKYYDLVTSFYEFGWGESFHFAPRWKGESLRESIKRHEHFLPLQLGLKPGQKVLDVGCGIGGPLREISRFSSTSITGLNNNEYQITRGKELNRIAGVDKTCNFVKADFMKMPFPDNSFDAVYAIEATCHAPDAYGCYKEIFRVLKPGQYFAAYEWCMTDSFDPQNPEHQKIKAEIEIGDGLPDIRLTAKCLEALKQAGFEVIWEKDLAVDSPLPWYLPLDKSHFSLSSFRLTAVGRLFTKNMVKVLEYVGLAPKGSLRVQDFLEKAAEGLVEGGKREIFTPMYFFLARKPDLDRN train_WT_idx002078 train +isocitrate C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MSCSGSGADPEAAPASAASAPGPAPPVSAPAALPSSTAAENKASPAGTAGGPGAGAAAGGTGPLAARAGEPAERRGAAPVSAGGAAPPEGAISNGVYVLPSAANGDVKPVVSSTPLVDFLMQLEDYTPTIPDAVTGYYLNRAGFEASDPRIIRLISLAAQKFISDIANDALQHCKMKGTASGSSRSKSKDRKYTLTMEDLTPALSEYGINVKKPHYFT train_WT_idx002081 train +isocitrate OCCS MPVAGSELPRRPLPPAAQERDAEPRPPHGELQYLGQIQHILRCGVRKDDRTGTGTLSVFGMQARYSLRDEFPLLTTKRVFWKGVLEELLWFIKGSTNAKELSSKGVKIWDANGSRDFLDSLGFSTREEGDLGPVYGFQWRHFGAEYRDMESDYSGQGVDQLQRVIDTIKTNPDDRRIIMCAWNPRDLPLMALPPCHALCQFYVVNSELSCQLYQRSGDMGLGVPFNIASYALLTYMIAHITGLKPGDFIHTLGDAHIYLNHIEPLKIQLQREPRPFPKLRILRKVEKIDDFKAEDFQIEGYNPHPTIKMEMAV train_WT_idx002082 train +isocitrate N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21 MPVAGSELPRRPLPPAAQERDAEPRPPHGELQYLGQIQHILRCGVRKDDRTGTGTLSVFGMQARYSLRDEFPLLTTKRVFWKGVLEELLWFIKGSTNAKELSSKGVKIWDANGSRDFLDSLGFSTREEGDLGPVYGFQWRHFGAEYRDMESDYSGQGVDQLQRVIDTIKTNPDDRRIIMCAWNPRDLPLMALPPCHALCQFYVVNSELSCQLYQRSGDMGLGVPFNIASYALLTYMIAHITGLKPGDFIHTLGDAHIYLNHIEPLKIQLQREPRPFPKLRILRKVEKIDDFKAEDFQIEGYNPHPTIKMEMAV train_WT_idx002083 train +isocitrate O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1 MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV train_WT_idx002084 train +isocitrate N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21 MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV train_WT_idx002085 train +isocitrate O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1 MPVAGSELPRRPLPPAAQERDAEPRPPHGELQYLGQIQHILRCGVRKDDRTGTGTLSVFGMQARYSLRDEFPLLTTKRVFWKGVLEELLWFIKGSTNAKELSSKGVKIWDANGSRDFLDSLGFSTREEGDLGPVYGFQWRHFGAEYRDMESDYSGQGVDQLQRVIDTIKTNPDDRRIIMCAWNPRDLPLMALPPCHALCQFYVVNSELSCQLYQRSGDMGLGVPFNIASYALLTYMIAHITGLKPGDFIHTLGDAHIYLNHIEPLKIQLQREPRPFPKLRILRKVEKIDDFKAEDFQIEGYNPHPTIKMEMAV train_WT_idx002086 train +isocitrate N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21 MKQYQDLIKDIFENGYETDDRTGTGTIALFGSKLRWDLTKGFPAVTTKKLAWKACIAELIWFLSGSTNVNDLRLIQHDSLIQGKTVWDENYENQAKDLGYHSGELGPIYGKQWRDFGGVDQIIEVIDRIKKLPNDRRQIVSAWNPAELKYMALPPCHMFYQFNVRNGYLDLQWYQRSVDVFLGLPFNIASYATLVHIVAKMCNLIPGDLIFSGGNTHIYMNHVEQCKEILRREPKELCELVISGLPYKFRYLSTKEQLKYVLKLRPKDFVLNNYVSHPPIKGKMAV train_WT_idx002087 train +isocitrate N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21 MSLFKIRMPETVAEGTRLALRAFSLVVAVDEHGGIGDGRSIPWNVPEDMKFFRDLTTKLRGKNVKPSPAKRNAVVMGRKTWDSIPPKFRPLPGRLNVVLSSTLTTQHLLDGLPDEEKRNLHADSIVAVNGGLEQALRLLASPNYTPSIETVYCIGGGSVYAEALRPPCVHLLQAIYRTTIRASESSCSVFFRVPESGTEAAAGIEWQRETISEELTSANGNETKYYFEKLIPRNREEEQYLSLVDRIIREGNVKHDRTGVGTLSIFGAQMRFSLRNNRLPLLTTKRVFWRGVCEELLWFLRGETYAKKLSDKGVHIWDDNGSRAFLDSRGLTEYEEMDLGPVYGFQWRHFGAAYTHHDANYDGQGVDQIKAIVETLKTNPDDRRMLFTAWNPSALPRMALPPCHLLAQFYVSNGELSCMLYQRSCDMGLGVPFNIASYALLTILIAKATGLRPGELVHTLGDAHVYSNHVEPCNEQLKRVPRAFPYLVFRREREFLEDYEEGDMEVIDYAPYPPISMKMAV train_WT_idx002088 train +isocitrate O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1 MKQYLELMQKVLDEGTQKNDRTGTGTLSIFGHQMRFNLQDGFPLVTTKRCHLRSIIHELLWFLQGDTNIAYLHENNVTIWDEWADENGDLGPVYGKQWRAWPTPDGRHIDQITTVLNQLKNDPDSRRIIVSAWNVGELDKMALAPCHAFFQFYVADGKLSCQLYQRSCDVFLGLPFNIASYALLVHMMAQQCDLEVGDFVWTGGDTHLYSNHMDQTHLQLSREPRPLPKLIIKRKPESIFDYRFEDFEIEGYDPHPGIKAPVAI train_WT_idx002089 train +isocitrate C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MEGGFTGGDEYQKHFLPRDYLNTYYSFQSGPSPEAEMLKFNLECLHKTFGPGGLQGDTLIDIGSGPTIYQVLAACESFKDITLSDFTDRNREELAKWLKKEPGAYDWTPALKFACELEGNSGRWQEKAEKLRATVKRVLKCDANLSNPLTPVVLPPADCVLTLLAMECACCSLDAYRAALRNLASLLKPGGHLVTTVTLQLSSYMVGEREFSCVALEKEEVEQAVLDAGFDIEQLLYSPQSYSASTAPNRGVCFLVARKKPGS train_WT_idx002090 train +isocitrate Nc1ccccc1 MEGGFTGGDEYQKHFLPRDYLNTYYSFQSGPSPEAEMLKFNLECLHKTFGPGGLQGDTLIDIGSGPTIYQVLAACESFKDITLSDFTDRNREELAKWLKKEPGAYDWTPALKFACELEGNSGRWQEKAEKLRATVKRVLKCDANLSNPLTPVVLPPADCVLTLLAMECACCSLDAYRAALRNLASLLKPGGHLVTTVTLQLSSYMVGEREFSCVALEKEEVEQAVLDAGFDIEQLLYSPQSYSASTAPNRGVCFLVARKKPGS train_WT_idx002091 train +isocitrate c1c[nH]cn1 MEGGFTGGDEYQKHFLPRDYLNTYYSFQSGPSPEAEMLKFNLECLHKTFGPGGLQGDTLIDIGSGPTIYQVLAACESFKDITLSDFTDRNREELAKWLKKEPGAYDWTPALKFACELEGNSGRWQEKAEKLRATVKRVLKCDANLSNPLTPVVLPPADCVLTLLAMECACCSLDAYRAALRNLASLLKPGGHLVTTVTLQLSSYMVGEREFSCVALEKEEVEQAVLDAGFDIEQLLYSPQSYSASTAPNRGVCFLVARKKPGS train_WT_idx002092 train +isocitrate Cn1cccn1 MEGGFTGGDEYQKHFLPRDYLNTYYSFQSGPSPEAEMLKFNLECLHKTFGPGGLQGDTLIDIGSGPTIYQVLAACESFKDITLSDFTDRNREELAKWLKKEPGAYDWTPALKFACELEGNSGRWQEKAEKLRATVKRVLKCDANLSNPLTPVVLPPADCVLTLLAMECACCSLDAYRAALRNLASLLKPGGHLVTTVTLQLSSYMVGEREFSCVALEKEEVEQAVLDAGFDIEQLLYSPQSYSASTAPNRGVCFLVARKKPGS train_WT_idx002093 train +isocitrate NCCc1c[nH]c2ccccc12 MEGGFTGGDEYQKHFLPRDYLNTYYSFQSGPSPEAEMLKFNLECLHKTFGPGGLQGDTLIDIGSGPTIYQVLAACESFKDITLSDFTDRNREELAKWLKKEPGAYDWTPALKFACELEGNSGRWQEKAEKLRATVKRVLKCDANLSNPLTPVVLPPADCVLTLLAMECACCSLDAYRAALRNLASLLKPGGHLVTTVTLQLSSYMVGEREFSCVALEKEEVEQAVLDAGFDIEQLLYSPQSYSASTAPNRGVCFLVARKKPGS train_WT_idx002094 train +isocitrate O=C([O-])c1cccnc1 MENESSESRNRARLAIMELANMISVPMSLNAAVRLGIADAIWNGGANSPLSAAEILPRLHLPSHTTIGGDPENLQRILRMLTSYGVFSEHLVGSIERKYSLTDVGKTLVTDSGGLSYAAYVLQHHQEALMRAWPLVHTAVVEPETEPYVKANGEAAYAQYGKSEEMNGLMQKAMSGVSVPFMKAILDGYDGFKSVDILVDVGGSAGDCLRMILQQFPNVREGINFDLPEVVAKAPNIPGVTHVGGDMFQSVPSADAIFMKWVLTTWTDEECKQIMKNCYNALPVGGKLIACEPVLPKETDESHRTRALLEGDIFVMTIYRTKGKHRTEEEFIELGLSAGFPTFRPFYIDYFYTILEFQK train_WT_idx002097 train +isocitrate O=C([O-])c1cccnc1 MEKEESTEQRKQARLAIMELANMISVPMALNAVVRLNVADAIWQGGANNPLSAAEILPRLLPAGGGDAENLQRLLRMLASYGVFYEHLSAGERKYSLTDVGKTLVTDEQGLSYAHYVLQHHQDALMRAWPMVHEAVVDPTKEPFERANGEPAYGYYLKHPEMNDLMVRAMSGVSVPFIRAMLEGYDGFQGVEKLVDVGGSGGDCLRMILEKHPTIKEGINFDLPEVVAKAPQIPFVTHVGGDMFKFIPQGDAIFMKWVLTTWTDEECKHIMQNCHKALPEGGKLIACEPVLPEDSDESHRTRALLEGDIFVMTIYRAKGKHRTEEQFRQLAIDAGFPRFRAFHVDHFYTVLEFQK train_WT_idx002098 train +isocitrate O=C([O-])c1cccnc1 MDCKGNNSTEDNSSVDKMEGDEWQGRLAMMELANMLSVPMALNAVAELNVADIIWQNGANTPLSASQILSQLQTQSPDSCSSAHNLQRIMRMMASYNVFKESVTEDSNGVRERLYSLTDVGKTLVKDEAGLSYGSYVLQHHQKALMGAWPLLHSAVLDPSEEPFRKANGKPAYEFYGDDEDSNELMKTAMASLSMPFMRTVLKYYQGFKGVRTLVDVGGSSGFCLHMIIQKHENIRGINFDLPHVVAGAPAYDGIEHVGGDMFEFIPSGDAIFMKWILSTWSDEKCIQILRNCYKALPDGGKVIACEPVLPKYTDYSQRTRTLLEGDIFIMTIYSSGGKERTEEEFRRLCSDAGFSKLETRDLDPFYSLLEIQK train_WT_idx002100 train +isocitrate C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MENANGEPSNNNNNDERLAIMELANMISVPMSLNAVVKLKVTDAVWENGSNAPLSPVEILAKIRGPQGGGDAENLQRILRMLTSYGVFKEHVDDGSQRRYSLTKVGKTLVTDENGLSHGSYVLQHHQDALMKAWTMVHEAVNDSSIEPFAKANGEPAYSYYGKNSEMNSLMLNAMSGVSVPFMKAILQGYDGFQGVKTLVDVGGSGGDCLKMILEKHTDIELGINFDLPEVVEKAPQIPSIKHVGGDMFDYIPKGDAIFMKWVLTTWTDDECKEIMKSCYNALPEKGKFIACEPVLPHHTDDSKRTRALLEGDIFVMTIYRAKGKHRTEEEYRQLGRAAGFNECKGFYIDHFFTILEFHKS train_WT_idx002101 train +isocitrate C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MGLPPLLSLPSNSAPRSLGRVETPPEVVDFMVSLAEAPRGGRVLEPACAHGPFLRAFREAHGTAYRFVGVEIDPKALDLPPWAEGILADFLLWEPGEAFDLILGNPPYGIVGEASKYPIHVFKAVKDLYKKAFSTWKGKYNLYGAFLEKAVRLLKPGGVLVFVVPATWLVLEDFALLREFLAREGKTSVYYLGEVFPQKKVSAVVIRFQKSGKGLSLWDTQESESGFTPILWAEYPHWEGEIIRFETEETRKLEISGMPLGDLFHIRFAARSPEFKKHPAVRKEPGPGLVPVLTGRNLKPGWVDYEKNHSGLWMPKERAKELRDFYATPHLVVAHTKGTRVVAAWDERAYPWREEFHLLPKEGVRLDPSSLVQWLNSEAMQKHVRTLYRDFVPHLTLRMLERLPVRREYGFHTSPESARNF train_WT_idx002103 train +isocitrate C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MSSSCIEEVSVPDDNWYRIANELLSRAGIAINGSAPADIRVKNPDFFKRVLQEGSLGLGESYMDGWWECDRLDMFFSKVLRAGLENQLPHHFKDTLRIAGARLFNLQSKKRAWIVGKEHYDLGNDLFSRMLDPFMQYSCAYWKDADNLESAQQAKLKMICEKLQLKPGMRVLDIGCGWGGLAHYMASNYDVSVVGVTISAEQQKMAQERCEGLDVTILLQDYRDLNDQFDRIVSVGMFEHVGPKNYDTYFAVVDRNLKPEGIFLLHTIGSKKTDLNVDPWINKYIFPNGCLPSVRQIAQSSEPHFVMEDWHNFGADYDTTLMAWYERFLAAWPEIADNYSERFKRMFTYYLNACAGAFRARDIQLWQVVFSRGVENGLRVAR train_WT_idx002104 train +isocitrate NCCc1cnc[nH]1 MASSMRSLFSDHGKYVESFRRFLNHSTEHQCMQEFMDKKLPGIIGRIGDTKSEIKILSIGGGAGEIDLQILSKVQAQYPGVCINNEVVEPSAEQIAKYKELVAKTSNLENVKFAWHKETSSEYQSRMLEKKELQKWDFIHMIQMLYYVKDIPATLKFFHSLLGTNAKMLIIVVSGSSGWDKLWKKYGSRFPQDDLCQYITSDDLTQMLDNLGLKYECYDLLSTMDISDCFIDGNENGDLLWDFLTETCNFNATAPPDLRAELGKDLQEPEFSAKKEGKVLFNNTLSFIVIEA train_WT_idx002105 train +nad+ CCCCc1cc(O)cc(O)c1 MVLISEDSRELLQAHVELWNQTYSFMKSVALAVALDLHIADAIHRRGGAATLSQILGEIGVRPCKLPGLHRIMRVLTVSGTFTIVQPSAETMSSESDGREPVYKLTTASSLLVSSESSATASLSPMLNHVLSPFRDSPLSMGLTAWFRHDEDEQAPGMCPFTLMYGTTLWEVCRRDDAINALFNNAMAADSNFLMQILLKEFSEVFLGIDSLVDVAGGVGGATMAIAAAFPCLKCTVLDLPHVVAKAPSSSIGNVQFVGGDMFESIPPANVVLLKWILHDWSNDECIKILKNCKQAIPSRDAGGKIIIIDVVVGSDSSDTKLLETQVIYDLHLMKIGGVERDEQEWKKIFLEAGFKDYKIMPILGLRSIIELYP train_WT_idx002107 train +nad+ N[C@@H](CO)C(=O)O MTMPVNGAHKDADLWSSHDKMLAQPLKDSDVEVYNIIKKESNRQRVGLELIASENFASRAVLEALGSCLNNKYSEGYPGQRYYGGTEFIDELETLCQKRALQAYKLDPQCWGVNVQPYSGSPANFAVYTALVEPHGRIMGLDLPDGGHLTHGFMTDKKKISATSIFFESMPYKVNPDTGYINYDQLEENARLFHPKLIIAGTSCYSRNLEYARLRKIADENGAYLMADMAHISGLVAAGVVPSPFEHCHVVTTTTHKTLRGCRAGMIFYRKGVKSVDPKTGKEILYNLESLINSAVFPGLQGGPHNHAIAGVAVALKQAMTLEFKVYQHQVVANCRALSEALTELGYKIVTGGSDNHLILVDLRSKGTDGGRAEKVLEACSIACNKNTCPGDRSALRPSGLRLGTPALTSRGLLEKDFQKVAHFIHRGIELTLQIQSDTGVRATLKEFKERLAGDKYQAAVQALREEVESFASLFPLPGLPDF train_WT_idx002109 train +nad+ N=c1nc([O-])c2c([nH]1)NC[C@H](CNc1ccc(C(=O)N[C@@H](CCC([O-])=N[C@@H](CCC(=O)[O-])C(=O)O)C(=O)O)cc1)N2 MQACCGGNSMASLQQPGRVQGSVFPPIMPPVTKFSQQLKFNISKPFRSSFLKRNLVSEMRASSVSLPNVEISSKEIPFEDYGLGEVDPEVRTIITKEKDRQFRSLELIASENFTSRAVMEAVGSCLTNKYSEGLPGKRYYGGNEYIDQLETLCQNRALAAFRLDSTKWGVNVQPLSGSPANFAVYTAILSPHDRIMGLDLPHGGHLSHGFMTAKRRVSGTSIYFESMPYRLDESTGIVDYDMLEKTATLFRPKLIIAGASAYSRDFDYPRMRKIADSVGAFLMMDMAHISGLVAASVVADPFEYCDIVTTTTHKSLRGPRGGMIFFRKDPINGVDLESAVNNAVFPGLQGGPHNHTIGGLAVCLKHAQSPEFKAYQKRVVSNCRALANRLVELGFKLVSGGSDNHLVLVDLRPMGMDGARVEKILDMASITLNKNSVPGDKSALVPGGIRIGSPAMTTRGLSEKDFVVVADFIKEGVEITMEAKKAAPGSKLQDFNKFVTSPEFPLKERVKSLKERVETFTSRFPIPGV train_WT_idx002111 train +nad+ N=c1nc([O-])c2c([nH]1)NC[C@H](CNc1ccc(C(=O)N[C@@H](CCC([O-])=N[C@@H](CCC([O-])=N[C@@H](CCC(=O)[O-])C(=O)O)C(=O)O)C(=O)O)cc1)N2 MQACCGGNSMASLQQPGRVQGSVFPPIMPPVTKFSQQLKFNISKPFRSSFLKRNLVSEMRASSVSLPNVEISSKEIPFEDYGLGEVDPEVRTIITKEKDRQFRSLELIASENFTSRAVMEAVGSCLTNKYSEGLPGKRYYGGNEYIDQLETLCQNRALAAFRLDSTKWGVNVQPLSGSPANFAVYTAILSPHDRIMGLDLPHGGHLSHGFMTAKRRVSGTSIYFESMPYRLDESTGIVDYDMLEKTATLFRPKLIIAGASAYSRDFDYPRMRKIADSVGAFLMMDMAHISGLVAASVVADPFEYCDIVTTTTHKSLRGPRGGMIFFRKDPINGVDLESAVNNAVFPGLQGGPHNHTIGGLAVCLKHAQSPEFKAYQKRVVSNCRALANRLVELGFKLVSGGSDNHLVLVDLRPMGMDGARVEKILDMASITLNKNSVPGDKSALVPGGIRIGSPAMTTRGLSEKDFVVVADFIKEGVEITMEAKKAAPGSKLQDFNKFVTSPEFPLKERVKSLKERVETFTSRFPIPGV train_WT_idx002112 train +nad+ N[C@@H](CO)C(=O)O MQACCGGNSMASLQQPGRVQGSVFPPIMPPVTKFSQQLKFNISKPFRSSFLKRNLVSEMRASSVSLPNVEISSKEIPFEDYGLGEVDPEVRTIITKEKDRQFRSLELIASENFTSRAVMEAVGSCLTNKYSEGLPGKRYYGGNEYIDQLETLCQNRALAAFRLDSTKWGVNVQPLSGSPANFAVYTAILSPHDRIMGLDLPHGGHLSHGFMTAKRRVSGTSIYFESMPYRLDESTGIVDYDMLEKTATLFRPKLIIAGASAYSRDFDYPRMRKIADSVGAFLMMDMAHISGLVAASVVADPFEYCDIVTTTTHKSLRGPRGGMIFFRKDPINGVDLESAVNNAVFPGLQGGPHNHTIGGLAVCLKHAQSPEFKAYQKRVVSNCRALANRLVELGFKLVSGGSDNHLVLVDLRPMGMDGARVEKILDMASITLNKNSVPGDKSALVPGGIRIGSPAMTTRGLSEKDFVVVADFIKEGVEITMEAKKAAPGSKLQDFNKFVTSPEFPLKERVKSLKERVETFTSRFPIPGV train_WT_idx002114 train +nad+ N[C@@H](CO)C(=O)O MLKREMNIADYDAELWQAMEQEKVRQEEHIELIASENYTSPRVMQAQGSQLTNKYAEGYPGKRYYGGCEYVDIVEQLAIDRAKELFGADYANVQPHSGSQANFAVYTALLEPGDTVLGMNLAHGGHLTHGSPVNFSGKLYNIVPYGIDATGHIDYADLEKQAKEHKPKMIIGGFSAYSGVVDWAKMREIADSIGAYLFVDMAHVAGLVAAGVYPNPVPHAHVVTTTTHKTLAGPRGGLILAKGGSEELYKKLNSAVFPGGQGGPLMHVIAGKAVALKEAMEPEFKTYQQQVAKNAKAMVEVFLERGYKVVSGGTDNHLFLVDLVDKNLTGKEADAALGRANITVNKNSVPNDPKSPFVTSGIRVGTPAITRRGFKEAEAKELAGWMCDVLDSINDEAVIERIKGKVLDICARYPVYA train_WT_idx002115 train +nad+ N[C@H](CO)C(=O)O MFNNEPLEQIDKELHDILADEEKRQRETINLIASENLTNGAVRECLGNRVSNKYSEGYPKKRYYGGNDFIDKIEELCQKRALEAFNVSDEEWGVNVQPLSGSAANVQALYALVGVKGKIMGMHLCSGGHLTHGFFDEKKKVSITSDMFESKLYKCNSQGYVDLDAVREMALSFKPKVIICGYTSYPRDIDYQQFRQICDEVNAYLFADISHISSFVACNILNNPFLHADVVTTTTHKILRGPRSALIFFNKKRNPGIEQKINSAVFPSFQGGPHNNKIAAVACQLKEVHSPAFKEYTQQVLLNSKALAKALISKQIDLVTNGTDNHLIVVDLRKFSITGSKLQETCNAINVSLNKNTIPSDVDCVSPSGVRIGTPAMTTRGAKEKDMEFIADVLARAIKITVDLQEQYGKKLVDFKKGLPGNAQLQQLKQEVVTWAGALPFP train_WT_idx002116 train +nad+ N[C@@H](CO)C(=O)O MATAVNGAPRDAALWSSHEQMLAQPLKDSDAEVYDIIKKESNRQRVGLELIASENFASRAVLEALGSCLNNKYSEGYPGQRYYGGTEHIDELETLCQKRALQAYGLDPQCWGVNVQPYSGSPANFAVYTALVEPHGRIMGLDLPDGGHLTHGFMTDKKKISATSIFFESMAYKVNPDTGYIDYDRLEENARLFHPKLIIAGTSCYSRNLDYGRLRKIADENGAYLMADMAHISGLVVAGVVPSPFEHCHVVTTTTHKTLRGCRAGMIFYRRGVRSVDPKTGKEILYNLESLINSAVFPGLQGGPHNHAIAGVAVALKQAMTPEFKEYQRQVVANCRALSAALVELGYKIVTGGSDNHLILVDLRSKGTDGGRAEKVLEACSIACNKNTCPGDKSALRPSGLRLGTPALTSRGLLEKDFQKVAHFIHRGIELTVQIQDDTGPRATLKEFKEKLAGDEKHQRAVRALRQEVESFAALFPLPGLPGF train_WT_idx002117 train +nad+ C[C@H](O)[C@H](N)C(=O)O MATAVNGAPRDAALWSSHEQMLAQPLKDSDAEVYDIIKKESNRQRVGLELIASENFASRAVLEALGSCLNNKYSEGYPGQRYYGGTEHIDELETLCQKRALQAYGLDPQCWGVNVQPYSGSPANFAVYTALVEPHGRIMGLDLPDGGHLTHGFMTDKKKISATSIFFESMAYKVNPDTGYIDYDRLEENARLFHPKLIIAGTSCYSRNLDYGRLRKIADENGAYLMADMAHISGLVVAGVVPSPFEHCHVVTTTTHKTLRGCRAGMIFYRRGVRSVDPKTGKEILYNLESLINSAVFPGLQGGPHNHAIAGVAVALKQAMTPEFKEYQRQVVANCRALSAALVELGYKIVTGGSDNHLILVDLRSKGTDGGRAEKVLEACSIACNKNTCPGDKSALRPSGLRLGTPALTSRGLLEKDFQKVAHFIHRGIELTVQIQDDTGPRATLKEFKEKLAGDEKHQRAVRALRQEVESFAALFPLPGLPGF train_WT_idx002118 train +mn2+ N[C@@H](CO)C(=O)O MFNNDPLQKYDKELFDLLEKEKNRQIETINLIASENLTNTAVRECLGDRISNKYSEGYPHKRYYGGNDYVDKIEELCYKRALEAFNVSEEEWGVNVQPLSGSAANVQALYALVGVKGKIMGMHLCSGGHLTHGFFDEKKKVSITSDLFESKLYKCNSEGYVDMESVRNLALSFQPKVIICGYTSYPRDIDYKGFREICDEVNAYLFADISHISSFVACNLLNNPFTYADVVTTTTHKILRGPRSALIFFNKKRNPGIDQKINSSVFPSFQGGPHNNKIAAVACQLKEVNTPFFKEYTKQVLLNSKALAECLLKRNLDLVTNGTDNHLIVVDLRKYNITGSKLQETCNAINIALNKNTIPSDVDCVSPSGIRIGTPALTTRGCKEKDMEFIADMLLKAILLTDELQQKYGKKLVDFKKGLVNNPKIDELKKEVVQWAKNLPFA train_WT_idx002119 train +mn2+ N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2 MFNNDPLQKYDKELFDLLEKEKNRQIETINLIASENLTNTAVRECLGDRISNKYSEGYPHKRYYGGNDYVDKIEELCYKRALEAFNVSEEEWGVNVQPLSGSAANVQALYALVGVKGKIMGMHLCSGGHLTHGFFDEKKKVSITSDLFESKLYKCNSEGYVDMESVRNLALSFQPKVIICGYTSYPRDIDYKGFREICDEVNAYLFADISHISSFVACNLLNNPFTYADVVTTTTHKILRGPRSALIFFNKKRNPGIDQKINSSVFPSFQGGPHNNKIAAVACQLKEVNTPFFKEYTKQVLLNSKALAECLLKRNLDLVTNGTDNHLIVVDLRKYNITGSKLQETCNAINIALNKNTIPSDVDCVSPSGIRIGTPALTTRGCKEKDMEFIADMLLKAILLTDELQQKYGKKLVDFKKGLVNNPKIDELKKEVVQWAKNLPFA train_WT_idx002120 train +mn2+ N[C@H](CO)C(=O)O MFNNDPLQKYDKELFDLLEKEKNRQIETINLIASENLTNTAVRECLGDRISNKYSEGYPHKRYYGGNDYVDKIEELCYKRALEAFNVSEEEWGVNVQPLSGSAANVQALYALVGVKGKIMGMHLCSGGHLTHGFFDEKKKVSITSDLFESKLYKCNSEGYVDMESVRNLALSFQPKVIICGYTSYPRDIDYKGFREICDEVNAYLFADISHISSFVACNLLNNPFTYADVVTTTTHKILRGPRSALIFFNKKRNPGIDQKINSSVFPSFQGGPHNNKIAAVACQLKEVNTPFFKEYTKQVLLNSKALAECLLKRNLDLVTNGTDNHLIVVDLRKYNITGSKLQETCNAINIALNKNTIPSDVDCVSPSGIRIGTPALTTRGCKEKDMEFIADMLLKAILLTDELQQKYGKKLVDFKKGLVNNPKIDELKKEVVQWAKNLPFA train_WT_idx002121 train +mn2+ N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2 MLKREMNIADYDAELWQAMEQEKVRQEEHIELIASENYTSPRVMQAQGSQLTNKYAEGYPGKRYYGGCEYVDIVEQLAIDRAKELFGADYANVQPHSGSQANFAVYTALLEPGDTVLGMNLAHGGHLTHGSPVNFSGKLYNIVPYGIDATGHIDYADLEKQAKEHKPKMIIGGFSAYSGVVDWAKMREIADSIGAYLFVDMAHVAGLVAAGVYPNPVPHAHVVTTTTHKTLAGPRGGLILAKGGSEELYKKLNSAVFPGGQGGPLMHVIAGKAVALKEAMEPEFKTYQQQVAKNAKAMVEVFLERGYKVVSGGTDNHLFLVDLVDKNLTGKEADAALGRANITVNKNSVPNDPKSPFVTSGIRVGTPAITRRGFKEAEAKELAGWMCDVLDSINDEAVIERIKGKVLDICARYPVYA train_WT_idx002122 train +mn2+ N[C@@H](CO)C(=O)O MALALRRLSSSVKKPISLLSSNGGSLRFMSSLSTAAMAESEKSRSSWIKQLNASLDEIDPEVADIIELEKARQWKGFELIPSENFTSLSVMQAVGSVMTNKYSEGYPGARYYGGNEYIDMAETLCQKRALEAFQLDPSKWGVNVQSLSGSPANFQVYTALLKPHERIMALDLPHGGHLSHGYQTDTKKISAVSIFFETMPYRLDENTGYIDYDQLEKSAVLFRPKLIVAGASAYARLYDYARIRKVCNKQKAVMLADMAHISGLVAAGVIPSPFEYADVVTTTTHKSLRGPRGAMIFFRKGLKEINKQGKEVMYDYEDRINQAVFPGLQGGPHNHTITGLAVALKQARTPEYKAYQDQVLRNCSKFAETLLAKGYDLVSGGTDNHLVLVNLKNKGIDGSRVEKVLELVHIAANKNTVPGDVSAMVPGGIRMGTPALTSRGFIEEDFAKVAEYFDLAVKIALKIKAESQGTKLKDFVATMQSNEKLQSEMSKLREMVEEYAKQFPTIGFEKETMRYKE train_WT_idx002123 train +mn2+ N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2 MALALRRLSSSVKKPISLLSSNGGSLRFMSSLSTAAMAESEKSRSSWIKQLNASLDEIDPEVADIIELEKARQWKGFELIPSENFTSLSVMQAVGSVMTNKYSEGYPGARYYGGNEYIDMAETLCQKRALEAFQLDPSKWGVNVQSLSGSPANFQVYTALLKPHERIMALDLPHGGHLSHGYQTDTKKISAVSIFFETMPYRLDENTGYIDYDQLEKSAVLFRPKLIVAGASAYARLYDYARIRKVCNKQKAVMLADMAHISGLVAAGVIPSPFEYADVVTTTTHKSLRGPRGAMIFFRKGLKEINKQGKEVMYDYEDRINQAVFPGLQGGPHNHTITGLAVALKQARTPEYKAYQDQVLRNCSKFAETLLAKGYDLVSGGTDNHLVLVNLKNKGIDGSRVEKVLELVHIAANKNTVPGDVSAMVPGGIRMGTPALTSRGFIEEDFAKVAEYFDLAVKIALKIKAESQGTKLKDFVATMQSNEKLQSEMSKLREMVEEYAKQFPTIGFEKETMRYKE train_WT_idx002124 train +mn2+ N[C@@H](CO)C(=O)O MEPVSSWGNTSLVSVDPEIHDLIEKEKRRQCRGIELIASENFTSFAVIEALGSALTNKYSEGIPGNRYYGGNEFIDEIENLCRSRALEAFHCDPAAWGVNVQPYSGSPANFAAYTALLQPHDRIMGLDLPSGGHLTHGYYTSGGKKISATSIYFESLPYKVNFTTGYIDYDKLEEKALDFRPKLLICGGSAYPRDWDYARFRAIADKVGALLLCDMAHISGLVAAQEAANPFEYCDVVTTTTHKSLRGPRAGMIFYRKGPKPPKKGQPEGAVYDFEDKINFAVFPALQGGPHNHQIGALAVALKQANTPGFKVYAKQVKANAVALGNYLMSKGYQIVTNGTENHLVLWDLRPLGLTGNKVEKLCDLCSITLNKNAVFGDSSALAPGGVRIGAPAMTSRGLVEKDFEQIGEFLSRAVTLTLDIQKTYGKLLKDFNKGLVNNKDLDQLKADVEKFSASYEMPGFLMSEMKYKD train_WT_idx002126 train +mn2+ N=c1nc(O)c2cc(CN(C=O)c3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)ccc2[nH]1 MNIVVLISGNGSNLQAIIDACKTNKIKGTVRAVFSNKADAFGLERARQAGIATHTLIASAFDSREAYDRELIHEIDMYAPDVVVLAGFMRILSPAFVSHYAGRLLNIHPSLLPKYPGLHTHRQALENGDEEHGTSVHFVTDELDGGPVILQAKVPVFAGDSEDDITARVQTQEHAIYPLVISWFADGRLKMHENAAWLDGQRLPPQGYAADE train_WT_idx002128 train +mn2+ NCCC[C@H](N)C(=O)O MENLLSVKDLSKQQILDLLALAKAVKANPAEYSQALAGKSIVTIYEKPSLRTRVTFDIGIHKLGGHAVYLDAQNGAIGERETVKDFAANISRWADAIVARVVSHKTLEGLVEHGSVPVVNSLCDLYHPCQALADFLTISEHYEDVSKVKLAYVGEGNNVTHSLMLTGAILGAEVTAVCPRGSSPDAQIVKQAMALAEISGGKINVTDNLDDIVDYDVIYGDTWVSMGDDTPLAQVKEKYMPYQINKALLMRTGIKHVLHCQPAHRELEITSEVMDGEHSLIFDQAENRMHAQNAVLLTLLK train_WT_idx002129 train +mn2+ N=C(O)OP(=O)(O)O MNSVFQGRSLLAEKDFSRAELEYLVDFSIHLKELKKKGIPHHYLEGKNIALLFEKTSTRTRSAFTTAAIDLGAHPEYLGANDIQLGKKESVEDTAIVLGSMFDGIEFRGFSQEVVEDLAKYSGVPVWNGLTDQWHPTQMIADFMTVKENFGRLEGITLVYVGDGRNNMANSLLVTGAILGVNVRICAPKELFPSDEVVNYAKEFAKESGAELMITDDVAKGVKGANVLYTDVWVSMGEEDKFEERVNLLKPYQINMAMLEKTENMDGDLIVLHCLPAFHDTKTQYGEMVAEKFGITEMEITDEVFRSKYGRQFEEAENRMHSIKAIMAATLGNLFIPRV train_WT_idx002131 train +mn2+ N=C(O)OP(=O)(O)O MKRDYVTTETYTKEEMHYLVDLSLKIKEAIKNGYYPQLLKNKSLGMIFQQSSTRTRVSFETAMEQLGGHGEYLAPGQIQLGGHETIEDTSRVLSRLVDILMARVERHHSIVDLANCATIPVINGMSDYNHPTQELGDLCTMVEHLPEGKKLEDCKVVFVGDATQVCFSLGLITTKMGMNFVHFGPEGFQLNEEHQAKLAKNCEVSGGSFLVTDDASSVEGADFLYTDVWYGLYEAELSEEERMKVFYPKYQVNQEMMDRAGANCKFMHCLPATRGEEVTDEVIDGKNSICFDEAENRLTSIRGLLVYLMNDYEAKNPYDLIKQAEAKKELEVFLDTQSI train_WT_idx002132 train +mn2+ O=P([O-])([O-])[O-] MNSVFQGRSLLAEKDFSRAELEYLVDFSIHLKELKKKGIPHHYLEGKNIALLFEKTSTRTRSAFTTAAIDLGAHPEYLGANDIQLGKKESVEDTAIVLGSMFDGIEFRGFSQEVVEDLAKYSGVPVWNGLTDQWHPTQMIADFMTVKENFGRLEGITLVYVGDGRNNMANSLLVTGAILGVNVRICAPKELFPSDEVVNYAKEFAKESGAELMITDDVAKGVKGANVLYTDVWVSMGEEDKFEERVNLLKPYQINMAMLEKTENMDGDLIVLHCLPAFHDTKTQYGEMVAEKFGITEMEITDEVFRSKYGRQFEEAENRMHSIKAIMAATLGNLFIPRV train_WT_idx002134 train +mn2+ O=P([O-])([O-])[O-] MKRDYVTTETYTKEEMHYLVDLSLKIKEAIKNGYYPQLLKNKSLGMIFQQSSTRTRVSFETAMEQLGGHGEYLAPGQIQLGGHETIEDTSRVLSRLVDILMARVERHHSIVDLANCATIPVINGMSDYNHPTQELGDLCTMVEHLPEGKKLEDCKVVFVGDATQVCFSLGLITTKMGMNFVHFGPEGFQLNEEHQAKLAKNCEVSGGSFLVTDDASSVEGADFLYTDVWYGLYEAELSEEERMKVFYPKYQVNQEMMDRAGANCKFMHCLPATRGEEVTDEVIDGKNSICFDEAENRLTSIRGLLVYLMNDYEAKNPYDLIKQAEAKKELEVFLDTQSI train_WT_idx002135 train +mn2+ N=C(O)NCCC[C@H](N)C(=O)O MNSVFQGRSLLAEKDFSRAELEYLVDFSIHLKELKKKGIPHHYLEGKNIALLFEKTSTRTRSAFTTAAIDLGAHPEYLGANDIQLGKKESVEDTAIVLGSMFDGIEFRGFSQEVVEDLAKYSGVPVWNGLTDQWHPTQMIADFMTVKENFGRLEGITLVYVGDGRNNMANSLLVTGAILGVNVRICAPKELFPSDEVVNYAKEFAKESGAELMITDDVAKGVKGANVLYTDVWVSMGEEDKFEERVNLLKPYQINMAMLEKTENMDGDLIVLHCLPAFHDTKTQYGEMVAEKFGITEMEITDEVFRSKYGRQFEEAENRMHSIKAIMAATLGNLFIPRV train_WT_idx002136 train +mn2+ N=C(O)NCCC[C@H](N)C(=O)O MKRDYVTTETYTKEEMHYLVDLSLKIKEAIKNGYYPQLLKNKSLGMIFQQSSTRTRVSFETAMEQLGGHGEYLAPGQIQLGGHETIEDTSRVLSRLVDILMARVERHHSIVDLANCATIPVINGMSDYNHPTQELGDLCTMVEHLPEGKKLEDCKVVFVGDATQVCFSLGLITTKMGMNFVHFGPEGFQLNEEHQAKLAKNCEVSGGSFLVTDDASSVEGADFLYTDVWYGLYEAELSEEERMKVFYPKYQVNQEMMDRAGANCKFMHCLPATRGEEVTDEVIDGKNSICFDEAENRLTSIRGLLVYLMNDYEAKNPYDLIKQAEAKKELEVFLDTQSI train_WT_idx002137 train +mn2+ NCCC[C@H](N)C(=O)O MLFHLRTLLNNAALRNGHNFVVRNFRCGQPLQDKVQLKGRDLLTLKNFTGEEIKYMLWLSADLKFRIKQKGEYLPLLQGKSLGMIFEKRSTRTRLSTETGFALLGGHPCFLTTDDIHLGVNESLTDTARVLSSMTDAVLARVYKQSDLDLLAKEASIPIVNGLSDLYHPIQILADYLTLQEHYGSLKGLTLSWIGDGNNILHSIMMSAAKFGMHLQVATPKGYEPDPSITKMAEQYAKENGTKLSLTNDPLEAACGGNVLITDTWISMGQEEEKKKRLQAFQGYQVTMKTAKVAAPDWTFLHCLPRKPEEVDDEVFYSPRSLVSPEAENRKWTIMAVMVSLLTDYSPQLQKPKF train_WT_idx002138 train +nadp+ O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MTQFTDIDKLAVSTIRILAVDTVSKANSGHPGAPLGMAPAAHVLWSQMRMNPTNPDWINRDRFVLSNGHAVALLYSMLHLTGYDLSIEDLKQFRQLGSRTPGHPEFELPGVEVTTGPLGQGISNAVGMAMAQANLAATYNKPGFTLSDNYTYVFLGDGCLQEGISSEASSLAGHLKLGNLIAIYDDNKITIDGATSISFDEDVAKRYEAYGWEVLYVENGNEDLAGIAKAIAQAKLSKDKPTLIKMTTTIGYGSLHAGSHSVHGAPLKADDVKQLKSKFGFNPDKSFVVPQEVYDHYQKTILKPGVEANNKWNKLFSEYQKKFPELGAELARRLSGQLPANWESKLPTYTAKDSAVATRKLSETVLEDVYNQLPELIGGSADLTPSNLTRWKEALDFQPPSSGSGNYSGRYIRYGIREHAMGAIMNGISAFGANYKPYGGTFLNFVSYAAGAVRLSALSGHPVIWVATHDSIGVGEDGPTHQPIETLAHFRSLPNIQVWRPADGNEVSAAYKNSLESKHTPSIIALSRQNLPQLEGSSIESASKGGYVLQDVANPDIILVATGSEVSLSVEAAKTLAAKNIKARVVSLPDFFTFDKQPLEYRLSVLPDNVPIMSVEVLATTCWGKYAHQSFGIDRFGASGKAPEVFKFFGFTPEGVAERAQKTIAFYKGDKLISPLKKAF train_WT_idx002141 train +isocitrate Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(=N)[nH]1 MNPYNLSYDELEKKAKAIRRKIVVLNANSPAGGHTGADLSQVEILTSLYFRVLNNDPKDLINPERDIYIQSKGHGAGGYYCCLAEAGYIPEDWLPTYQHSDSKLPGHPVKHKTPGVELNTGALGHGLPVAVGLAIAAKKSGSKRKIYVLTGDGELGEGSNWEAALTAAQYKLDNLIIINDKNKLQLAGFTKDILCTDPLDKKWEAFGMEVHECQGNDIRSVVDTLESIQPNGKPHVVIANTTKGAGISFIEGRPEWHHKVPKGDEVELALEELKDE train_WT_idx002142 train +isocitrate Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(=N)[nH]1 MSNAEHLANIMVERFISAVKNGVDLVPVVADSTSTAKIAPFIKEFPDRLVNVGIAEQSLVGCAAGLALGGKVAVTCNAAPFLISRANEQVKVDVCYNNTNVKLFGLNSGASYGPLASTHHSIDDIGVMRGFGNIQIFAPSSPNECRQIIDYAINYVGPVYIRLDGKELPEIHNDDYEFVPGQIDVLRKGGKIALVAMGSTVYEIVDAAVKLAEKGIEVTVVNVPSIRPCDTEALFNAIKDCKYVISVEEHNINGGVGSLVAEVIAEHGAPITLKRRGIADGGYALAGDRKSMRKHHGIDADSIVDLALSLN train_WT_idx002143 train +isocitrate O=C[C@H](O)[C@H](O)COP(=O)(O)O MNPYNLSYDELEKKAKAIRRKIVVLNANSPAGGHTGADLSQVEILTSLYFRVLNNDPKDLINPERDIYIQSKGHGAGGYYCCLAEAGYIPEDWLPTYQHSDSKLPGHPVKHKTPGVELNTGALGHGLPVAVGLAIAAKKSGSKRKIYVLTGDGELGEGSNWEAALTAAQYKLDNLIIINDKNKLQLAGFTKDILCTDPLDKKWEAFGMEVHECQGNDIRSVVDTLESIQPNGKPHVVIANTTKGAGISFIEGRPEWHHKVPKGDEVELALEELKDE train_WT_idx002144 train +isocitrate O=C[C@H](O)[C@H](O)COP(=O)(O)O MSNAEHLANIMVERFISAVKNGVDLVPVVADSTSTAKIAPFIKEFPDRLVNVGIAEQSLVGCAAGLALGGKVAVTCNAAPFLISRANEQVKVDVCYNNTNVKLFGLNSGASYGPLASTHHSIDDIGVMRGFGNIQIFAPSSPNECRQIIDYAINYVGPVYIRLDGKELPEIHNDDYEFVPGQIDVLRKGGKIALVAMGSTVYEIVDAAVKLAEKGIEVTVVNVPSIRPCDTEALFNAIKDCKYVISVEEHNINGGVGSLVAEVIAEHGAPITLKRRGIADGGYALAGDRKSMRKHHGIDADSIVDLALSLN train_WT_idx002145 train +isocitrate O=C[C@H](O)COP(=O)(O)O MSFDIAKYPTLALVDSTQELRLLPKESLPKLCDELRRYLLDSVSRSSGHFASGLGTVELTVALHYVYNTPFDQLIWDVGHQAYPHKILTGRRDKIGTIRQKGGLHPFPWRGESEYDVLSVGHSSTSISAGIGIAVAAEKEGKNRRTVCVIGDGAITAGMAFEAMNHAGDIRPDMLVILNDNEMSISENVGALNNHLAQLLSGKLYSSLREGGKKVFSGVPPIKELLKRTEEHIKGMVVPGTLFEELGFNYIGPVDGHDVLGLITTLKNMRDLKGPQFLHIMTKKGRGYEPAEKDPITFHAVPKFDPSSGCLPKSSGGLPSYSKIFGDWLCETAAKDNKLMAITPAMREGSGMVEFSRKFPDRYFDVAIAEQHAVTFAAGLAIGGYKPIVAIYSTFLQRAYDQVLHDVAIQKLPVLFAIDRAGIVGADGQTHQGAFDLSYLRCIPEMVIMTPSDENECRQMLYTGYHYNDGPSAVRYPRGNAVGVELTPLEKLPIGKGIVKRRGEKLAILNFGTLMPEAAKVAESLNATLVDMRFVKPLDEALILEMAASHEALVTVEENAIMGGAGSGVNEVLMAHRKPVPVLNIGLPDFFIPQGTQEEMRAELGLDAAGMEAKIKAWLA train_WT_idx002146 train +isocitrate Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(=N)[nH]1 MSFDIAKYPTLALVDSTQELRLLPKESLPKLCDELRRYLLDSVSRSSGHFASGLGTVELTVALHYVYNTPFDQLIWDVGHQAYPHKILTGRRDKIGTIRQKGGLHPFPWRGESEYDVLSVGHSSTSISAGIGIAVAAEKEGKNRRTVCVIGDGAITAGMAFEAMNHAGDIRPDMLVILNDNEMSISENVGALNNHLAQLLSGKLYSSLREGGKKVFSGVPPIKELLKRTEEHIKGMVVPGTLFEELGFNYIGPVDGHDVLGLITTLKNMRDLKGPQFLHIMTKKGRGYEPAEKDPITFHAVPKFDPSSGCLPKSSGGLPSYSKIFGDWLCETAAKDNKLMAITPAMREGSGMVEFSRKFPDRYFDVAIAEQHAVTFAAGLAIGGYKPIVAIYSTFLQRAYDQVLHDVAIQKLPVLFAIDRAGIVGADGQTHQGAFDLSYLRCIPEMVIMTPSDENECRQMLYTGYHYNDGPSAVRYPRGNAVGVELTPLEKLPIGKGIVKRRGEKLAILNFGTLMPEAAKVAESLNATLVDMRFVKPLDEALILEMAASHEALVTVEENAIMGGAGSGVNEVLMAHRKPVPVLNIGLPDFFIPQGTQEEMRAELGLDAAGMEAKIKAWLA train_WT_idx002147 train +isocitrate C=C(O[C@H]1C=CC=C(C(=O)[O-])[C@@H]1O)C(=O)[O-] MTVNPITHYIGSFIDEFALSGITDAVVCPGSRSTPLAVLCAAHPDISVHVQIDERSAGFFALGLAKAKQRPVLLICTSGTAAANFYPAVVEAHYSRVPIIVLTADRPHELREVGAPQAINQHFLFGNFVKFFTDSALPEESPQMLRYIRTLASRAAGEAQKRPMGPVHVNVPLREPLMPDLSDEPFGRMRTGRHVSVKTGTQSVDRESLSDVAEMLAEAEKGMIVCGELHSDADKENIIALSKALQYPILADPLSNLRNGVHDKSTVIDAYDSFLKDDELKRKLRPDVVIRFGPMPVSKPVFLWLKDDPTIQQIVIDEDGGWRDPTQASAHMIHCNASVFAEEIMAGLTAATRSSEWLEKWQFVNGRFREHLQTISSEDVSFEGNLYRILQHLVPENSSLFVGNSMPIRDVDTFFEKQDRPFRIYSNRGANGIDGVVSSAMGVCEGTKAPVTLVIGDLSFYHDLNGLLAAKKLGIPLTVILVNNDGGGIFSFLPQASEKTHFEDLFGTPTGLDFKHAAALYGGTYSCPASWDEFKTAYAPQADKPGLHLIEIKTDRQSRVQLHRDMLNEAVREVKKQWEL train_WT_idx002148 train +isocitrate CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MTERPRDCRPVVRRARTSDVPAIKQLVDTYAGKILLEKNLVTLYEAVQEFWVAEHPDLYGKVVGCGALHVLWSDLGEIRTVAVDPAMTGHGIGHAIVDRLLQVARDLQLQRVFVLTFETEFFARHGFTEIEGTPVTAEVFDEMCRSYDIGVAEFLDLSYVKPNILGNSRMLLVL train_WT_idx002149 train +isocitrate N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1O MLNNAMSVVILAAGKGTRMYSDLPKVLHTLAGKAMVQHVIDAANELGAAHVHLVYGHGGDLLKQALKDDNLNWVLQAEQLGTGHAMQQAAPFFADDEDILMLYGDVPLISVETLQRLRDAKPQGGIGLLTVKLDDPTGYGRITRENGKVTGIVEHKDATDEQRQIQEINTGILIANGADMKRWLAKLTNNNAQGEYYITDIIALAYQEGREIVAVHPQRLSEVEGVNNRLQLSRLERVYQSEQAEKLLLAGVMLRDPARFDLRGTLTHGRDVEIDTNVIIEGNVTLGHRVKIGTGCVIKNSVIGDDCEISPYTVVEDANLAAACTIGPFARLRPGAELLEGAHVGNFVEMKKARLGKGSKAGHLTYLGDAEIGDNVNIGAGTITCNYDGANKFKTIIGDDVFVGSDTQLVAPVTVGKGATIAAGTTVTRNVGENALAISRVPQTQKEGWRRPVKKK train_WT_idx002151 train +isocitrate CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CC(=O)O MESLKEMRKAQKSEGPAAILAIGTATPDNVYIQADYPDYYFKITKSEHMTELKDKFKTLCEKSMIRKRHMCFSQEFLKANPEVCKHMGKSLNARQDIAVVETPRIGKEAAVKAIKEWGHPKSSITHLIFCTSAGVDMPGADYQLTRMLGLNPSVKRMMIYQQGCYAGGTVLRLAKDLAENNKGSRVLVVCSELTAPTFRGPSPDAVDSLVGQALFADGAAALVVGADPDTSVERALYYIVSASQMLLPDSDGAIEGHIREEGLTVHLKKDVPALFSANIDTPLVEAFRPLGISDWNSIFWIAHPGGPAILDQIEVKLGLKEDKLRASKHVMSEYGNMSSSCVLFVLDEMRNKSLQDGKSTTGEGLDWGVLFGFGPGLTVETVVLRSVPVEA train_WT_idx002153 train +isocitrate CCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MESLKEMRKAQKSEGPAAILAIGTATPDNVYIQADYPDYYFKITKSEHMTELKDKFKTLCEKSMIRKRHMCFSQEFLKANPEVCKHMGKSLNARQDIAVVETPRIGKEAAVKAIKEWGHPKSSITHLIFCTSAGVDMPGADYQLTRMLGLNPSVKRMMIYQQGCYAGGTVLRLAKDLAENNKGSRVLVVCSELTAPTFRGPSPDAVDSLVGQALFADGAAALVVGADPDTSVERALYYIVSASQMLLPDSDGAIEGHIREEGLTVHLKKDVPALFSANIDTPLVEAFRPLGISDWNSIFWIAHPGGPAILDQIEVKLGLKEDKLRASKHVMSEYGNMSSSCVLFVLDEMRNKSLQDGKSTTGEGLDWGVLFGFGPGLTVETVVLRSVPVEA train_WT_idx002154 train +isocitrate CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)/C=C/c1ccccc1 MESLKEMRKAQKSEGPAAILAIGTATPDNVYIQADYPDYYFKITKSEHMTELKDKFKTLCEKSMIRKRHMCFSQEFLKANPEVCKHMGKSLNARQDIAVVETPRIGKEAAVKAIKEWGHPKSSITHLIFCTSAGVDMPGADYQLTRMLGLNPSVKRMMIYQQGCYAGGTVLRLAKDLAENNKGSRVLVVCSELTAPTFRGPSPDAVDSLVGQALFADGAAALVVGADPDTSVERALYYIVSASQMLLPDSDGAIEGHIREEGLTVHLKKDVPALFSANIDTPLVEAFRPLGISDWNSIFWIAHPGGPAILDQIEVKLGLKEDKLRASKHVMSEYGNMSSSCVLFVLDEMRNKSLQDGKSTTGEGLDWGVLFGFGPGLTVETVVLRSVPVEA train_WT_idx002157 train +isocitrate O=C(C=Cc1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O MTTTTTILETCHIPPPPAANDLSIPLSFFDIKWLHYHPVRRLLFYHHPSSKSQFLHTIVPHLKQSLSLALTHYLPVAGNLLYPSNTEKFPQLRYAAGDSVPVTIAESNSDFESLTGNHTRDADQFYDLLPPIPPIEEESDWKLINIFAVQITLFPGEGICIGFSNHHCLGDARSIVGFISAWGEINGIGGYEGFLSNHSDSLSLPIFDRSFINDPNKIDAIFWKVLRNIPLKTASFPLPTNRVRSTFLLRRSDIEKLKTATKSPASSFVAAAAFVWSCMVKSGDKSDENAPELFIIPADARGRVDPPIPENYFGNCIVSSVAQVERGKLAAEDGFAVAAEAIGGEIEGKLKNRDEILRGAENWMSDIFKCFGMSVLGVSGSPKFDLLKADFGWGKARKLEVLSIDGENHSMSLCSSSDFNGGLEVGLSLPRERMAAFEEVFRASIMAASGPARRSPALVEPL train_WT_idx002159 train +isocitrate CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccccc1 MAPLVKNHGEPQHAKILAIGTANPPNVYYQKDYPDFLFRVTKNEHRTDLREKFDRICEKSRTRKRYLHLTEEILKANPSIYTYGAPSLDVRQDMLNSEVPKLGQQAALKAIKEWGQPISKITHLIFCTASCVDMPGADFQLVKLLGLNPSVTRTMIYEAGCYAGATVLRLAKDFAENNEGARVLVVCAEITTVFFHGLTDTHLDILVGQALFADGASAVIVGANPEPKIERPLFEIVACRQTIIPNSEHGVVANIREMGFTYYLSGEVPKFVGGNVVDFLTKTFEKVDGKNKDWNSLFFSVHPGGPAIVDQVEEQLGLKEGKLRATRHVLSEYGNMGAPSVHFILDDMRKKSIEEGKSTTGEGLEWGVVIGIGPGLTVETAVLRSESIPC train_WT_idx002160 train +isocitrate CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CC(=O)O MAPVVKNEPQHAKILAIGTANPPNVFHQKDYPDFLFRVTKNEHRTDLREKFDRICEKSRTKKRYLHLTEEMLKANPNIYTYGAPSLNVRQDICNIEVPKLGQEASLKAIKEWGQPISKITHLIFCTASCVDMPGCDFQLIKLLGLDPSVTRTMIYEAGCYAGATVLRMAKDFAENNKGARVLVVCAEITTVFFHGLTDTHLDILVGQALFADGASAVIVGANPEPEIERPLFEIVACRQTILPNSEHGVVANIREMGFNYYLSGDVPKFVGGNVVDFMTKTFEKVDGKNKDWNSLFFSVHPGGPAIVDQVEEKLGLKEGKLRATRHVLSEYGNMGAPTVHFILDEMRNKSIEEGKTTTGEGLEWGVVIGIGPGLTVETAVLRSEFITY train_WT_idx002161 train +isocitrate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MAELTALHTLTAQMKREGIRRLLVLSGEEGWCFEHTLKLRDALPGDWLWISPRPDAENHCSPSALQTLLGREFRHAVFDARHGFDAAAFAALSGTLKAGSWLVLLLPVWEEWENQPDADSLRWSDCPDPIATPHFVQHLKRVLTADNEAILWRQNQPFSLAHFTPRTDWYPATGAPQPEQQQLLKQLMTMPPGVAAVTAARGRGKSALAGQLISRIAGRAIVTAPAKASTDVLAQFAGEKFRFIAPDALLASDEQADWLVVDEAAAIPAPLLHQLVSRFPRTLLTTTVQGYEGTGRGFLLKFCARFPHLHRFELQQPIRWAQGCPLEKMVSEALVFDDENFTHTPQGNIVISAFEQTLWQSDPETPLKVYQLLSGAHYRTSPLDLRRMMDAPGQHFLQAAGENEIAGALWLVDEGGLSQQLSQAVWAGFRRPRGNLVAQSLAAHGNNPLAATLRGRRVSRIAVHPARQREGTGRQLIAGALQYTQDLDYLSVSFGYTGELWRFWQRCGFVLVRMGNHREASSGCYTAMALLPMSDAGKQLAEREHYRLRRDAQALAQWNGETLPVDPLNDAVLSDDDWLELAGFAFAHRPLLTSLGCLLRLLQTSELALPALRGRLQKNASDAQLCTTLKLSGRKMLLVRQREEAAQALFALNDVRTERLRDRITQWQLFH train_WT_idx002162 train +isocitrate N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 MAELTALHTLTAQMKREGIRRLLVLSGEEGWCFEHTLKLRDALPGDWLWISPRPDAENHCSPSALQTLLGREFRHAVFDARHGFDAAAFAALSGTLKAGSWLVLLLPVWEEWENQPDADSLRWSDCPDPIATPHFVQHLKRVLTADNEAILWRQNQPFSLAHFTPRTDWYPATGAPQPEQQQLLKQLMTMPPGVAAVTAARGRGKSALAGQLISRIAGRAIVTAPAKASTDVLAQFAGEKFRFIAPDALLASDEQADWLVVDEAAAIPAPLLHQLVSRFPRTLLTTTVQGYEGTGRGFLLKFCARFPHLHRFELQQPIRWAQGCPLEKMVSEALVFDDENFTHTPQGNIVISAFEQTLWQSDPETPLKVYQLLSGAHYRTSPLDLRRMMDAPGQHFLQAAGENEIAGALWLVDEGGLSQQLSQAVWAGFRRPRGNLVAQSLAAHGNNPLAATLRGRRVSRIAVHPARQREGTGRQLIAGALQYTQDLDYLSVSFGYTGELWRFWQRCGFVLVRMGNHREASSGCYTAMALLPMSDAGKQLAEREHYRLRRDAQALAQWNGETLPVDPLNDAVLSDDDWLELAGFAFAHRPLLTSLGCLLRLLQTSELALPALRGRLQKNASDAQLCTTLKLSGRKMLLVRQREEAAQALFALNDVRTERLRDRITQWQLFH train_WT_idx002163 train +isocitrate CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MAELTALHTLTAQMKREGIRRLLVLSGEEGWCFEHTLKLRDALPGDWLWISPRPDAENHCSPSALQTLLGREFRHAVFDARHGFDAAAFAALSGTLKAGSWLVLLLPVWEEWENQPDADSLRWSDCPDPIATPHFVQHLKRVLTADNEAILWRQNQPFSLAHFTPRTDWYPATGAPQPEQQQLLKQLMTMPPGVAAVTAARGRGKSALAGQLISRIAGRAIVTAPAKASTDVLAQFAGEKFRFIAPDALLASDEQADWLVVDEAAAIPAPLLHQLVSRFPRTLLTTTVQGYEGTGRGFLLKFCARFPHLHRFELQQPIRWAQGCPLEKMVSEALVFDDENFTHTPQGNIVISAFEQTLWQSDPETPLKVYQLLSGAHYRTSPLDLRRMMDAPGQHFLQAAGENEIAGALWLVDEGGLSQQLSQAVWAGFRRPRGNLVAQSLAAHGNNPLAATLRGRRVSRIAVHPARQREGTGRQLIAGALQYTQDLDYLSVSFGYTGELWRFWQRCGFVLVRMGNHREASSGCYTAMALLPMSDAGKQLAEREHYRLRRDAQALAQWNGETLPVDPLNDAVLSDDDWLELAGFAFAHRPLLTSLGCLLRLLQTSELALPALRGRLQKNASDAQLCTTLKLSGRKMLLVRQREEAAQALFALNDVRTERLRDRITQWQLFH train_WT_idx002164 train +isocitrate CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccccc1 MASPSSPLVFSVNRCVPQIVRPANPTPREVKQLSDIDDQEGRRFQIPVIMFYRNNPLMEGKDPVKVIREALGKALVYYYPFAGRLIEGDNRKLMVDCTGEGVLFIEADADTTLENLGDAIQPMCPCFEELLYDVPGSTTILGSPLILIQVTRLRCGGFIFALRLNHTMSDAAGLIQFLDTIGEMAQGLSVPSLLPIWQRELLNARNPPRITRIHHEYEKVTNTKGTLMAMDENSLVHRSFFFGREEIRALRNRLPASLGACSTFEVLMACVWRCRTIAFAVDPDEVVRISCIINMRGKHGFELPPGYYGNAFVTPASITKAGMLCKNPLEFAIRLVKKAKAEMSQEYIKSVADLMVIKGRPLFTQPGNFTVSDVTRAGLGEVDFGWGKPVYGGVARACPIISFRMLFRNSKGEEGSVIPIWLPPPVMERFEQELKRMTKKAELLITSML train_WT_idx002165 train +isocitrate OCc1ccccc1 MAHDQSLSFEVCRRKPELIRPAKQTPHEFKKLSDVEDQEGLRFQIPVIQFYKHNNESMQERDPVQVIREGIARALVYYYPFAGRLREVDGRKLVVECTGEGVMFIEADADVTLEQFGDALQPPFPCFDQLLFDVPGSGGILDSPLLLIQVTRLKCGSFIFALRLNHTMADAAGIVLFMKAVGEMARGAATPSTLPVWDRHILNARVPPQVTFNHREYEEVKGTIFTPFDDLAHRSFFFGSTEISAMRKQIPPHLRSCSTTIEVLTACLWRCRTLAIKPNPDEEVRMICIVNARSKFNPPLPDGYYGNAFAIPAAVTTAGKLCNNPLGFALELIRKAKREVTEEYMHSVADLMVATGRPHFTVVNTYLVSDVTRAGFGEVDFGWGEAVYGGPAKGGVGVIPGVTSFYIPLRNRQGEKGIVLPICLPSAAMEIFAEALNNTLNGKEIEIAKHFTQSSL train_WT_idx002166 train +isocitrate CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)/C=C/c1ccccc1 MAHDQSLSFEVCRRKPELIRPAKQTPHEFKKLSDVEDQEGLRFQIPVIQFYKHNNESMQERDPVQVIREGIARALVYYYPFAGRLREVDGRKLVVECTGEGVMFIEADADVTLEQFGDALQPPFPCFDQLLFDVPGSGGILDSPLLLIQVTRLKCGSFIFALRLNHTMADAAGIVLFMKAVGEMARGAATPSTLPVWDRHILNARVPPQVTFNHREYEEVKGTIFTPFDDLAHRSFFFGSTEISAMRKQIPPHLRSCSTTIEVLTACLWRCRTLAIKPNPDEEVRMICIVNARSKFNPPLPDGYYGNAFAIPAAVTTAGKLCNNPLGFALELIRKAKREVTEEYMHSVADLMVATGRPHFTVVNTYLVSDVTRAGFGEVDFGWGEAVYGGPAKGGVGVIPGVTSFYIPLRNRQGEKGIVLPICLPSAAMEIFAEALNNTLNGKEIEIAKHFTQSSL train_WT_idx002167 train +isocitrate C[C@@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(c34)[C@H]2[C@H]1O MKKQVTFKPFRLSPVDHSLPKVYIFKSLYFRGVDDTGSLSRLQDGIDRLISCLPFLSGEVVPCADIPDKVGVLQVQMPCPSLQEIPMLLVKSYPNHTWPAASTSERWRNTALLDQSYRPLPDFIPPSKPRPVLRFQANFLADGLMLCMGYNHSVFDGTGAGNILEMLADCCRANPNSILALPTNGDIESELRGLLSSPGVAVANASQEAYAINCAHTEVEPEPSSAMLYCWPFLLSSEKIECLQEACNSLLPHIVRLYSGTQSSLINQDTNWPHILSSNDVLTALLAVSIEKAREATGALGHMSRSLAMAVNLRERLKPMPRHYLGNLVTTVWVSHHRPAVKDLETMVLPVPACNRHEIDRDDLLWITHVAFRIRLGLNAINEEHIRGLIHYLHSQDDWEQIGIHFTDPIFISSWRHLKVYELDFGPTIGHAEHFEMDVGTTDGVCVVMPANTRAVGKTKKAPWDIRIVLNPEVLQALIASAIFGWAMVKDAST train_WT_idx002168 train +isocitrate CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CC(=O)O MNHLRAEGPASVLAIGTANPENILLQDEFPDYYFRVTKSEHMTQLKEKFRKICDKSMIRKRNCFLNEEHLKQNPRLVEHEMQTLDARQDMLVVEVPKLGKDACAKAIKEWGQPKSKITHLIFTSASTTDMPGADYHCAKLLGLSPSVKRVMMYQLGCYGGGTVLRIAKDIAENNKGARVLAVCCDIMACLFRGPSESDLELLVGQAIFGDGAAAVIVGAEPDESVGERPIFELVSTGQTILPNSEGTIGGHIREAGLIFDLHKDVPMLISNNIEKCLIEAFTPIGISDWNSIFWITHPGGKAILDKVEEKLHLKSDKFVDSRHVLSEHGNMSSSTVLFVMDELRKRSLEEGKSTTGDGFEWGVLFGFGPGLTVERVVVRSVPIKY train_WT_idx002170 train +isocitrate CC(C)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MNHLRAEGPASVLAIGTANPENILLQDEFPDYYFRVTKSEHMTQLKEKFRKICDKSMIRKRNCFLNEEHLKQNPRLVEHEMQTLDARQDMLVVEVPKLGKDACAKAIKEWGQPKSKITHLIFTSASTTDMPGADYHCAKLLGLSPSVKRVMMYQLGCYGGGTVLRIAKDIAENNKGARVLAVCCDIMACLFRGPSESDLELLVGQAIFGDGAAAVIVGAEPDESVGERPIFELVSTGQTILPNSEGTIGGHIREAGLIFDLHKDVPMLISNNIEKCLIEAFTPIGISDWNSIFWITHPGGKAILDKVEEKLHLKSDKFVDSRHVLSEHGNMSSSTVLFVMDELRKRSLEEGKSTTGDGFEWGVLFGFGPGLTVERVVVRSVPIKY train_WT_idx002171 train +isocitrate CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccccc1O MAPSVKDQVEPQHAKILAIGTANPPNVYYQEDYPDFLFRVTKNEHRTDLREKFDRICEKSRTRKRYLYLTEEILKANPCIYTYGAPSLDVRQDMLNPEVPKLGQEAALKAIKEWGQPISKITHLIFCTASCVDMPGADFQLVKLLGLNPSVTRTMIYEAGCYAGATVLRLAKDFAENNEGARVLVVCAEITTVFFHGLTDTHLDILVGQALFADGASAVIVGANPEPEIESPLFEIVACRQTIIPNSEHGVVANIREMGFNYYLSGEVPKFVGGNVVDFLTKTFEKVDGKNKDWNSLFFSVHPGGPAIVDQVEEQLGLKEGKLRATRHVLSEYGNMGAPSVHFILDEMRKKSIEEGKATTGEGLEWGVVIGIGPGLTVETAVLRSEFITC train_WT_idx002172 train +oxalosuccinate CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MAYLDEIQLKEMGFKSVGENVKISDKASFYGCDNISIGNNVRIDDFCVFSAGEGGIDIHDYIHIAVYSSIIGKGKVTISDYANISSRVSIYSSNEYYSGNYMSNPVVPSEYTNIHSGTVFIGKHVIIGCGSIVLPDVILHEGAAIGALSVVKEDCEAFTVNVGIPAKPISERSKKLLELESVFKPSAIGDNL train_WT_idx002173 train +oxalosuccinate CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MAHDQSLSFEVCRRKPELIRPAKQTPHEFKKLSDVEDQEGLRFQIPVIQFYKHNNESMQERDPVQVIREGIARALVYYYPFAGRLREVDGRKLVVECTGEGVMFIEADADVTLEQFGDALQPPFPCFDQLLFDVPGSGGILDSPLLLIQVTRLKCGSFIFALRLNHTMADAAGIVLFMKAVGEMARGAATPSTLPVWDRHILNARVPPQVTFNHREYEEVKGTIFTPFDDLAHRSFFFGSTEISAMRKQIPPHLRSCSTTIEVLTACLWRCRTLAIKPNPDEEVRMICIVNARSKFNPPLPDGYYGNAFAIPAAVTTAGKLCNNPLGFALELIRKAKREVTEEYMHSVADLMVATGRPHFTVVNTYLVSDVTRAGFGEVDFGWGEAVYGGPAKGGVGVIPGVTSFYIPLRNRQGEKGIVLPICLPSAAMEIFAEALNNTLNGKEIEIAKHFTQSSL train_WT_idx002175 train +oxalosuccinate O=C(O)[C@@H]1CCC=N1 MVFEENSDEVRVITLDHPNKHNPFSRTLETSVKDALARANADDSVRAVVVYGGAERSFSAGGDFNEVKQLSRSEDIEEWIDRVIDLYQAVLNVNKPTIAAVDGYAIGMGFQFALMFDQRLMASTANFVMPELKHGIGCSVGAAILGFTHGFSTMQEIIYQCQSLDAPRCVDYRLVNQVVESSALLDAAITQAHVMASYPASAFINTKRAVNKPFIHLLEQTRDASKAVHKAAFQARDAQGHFKNVLGKKY train_WT_idx002176 train +(r)-2-hydroxyglutarate CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CC(=O)O MVFEENSDEVRVITLDHPNKHNPFSRTLETSVKDALARANADDSVRAVVVYGGAERSFSAGGDFNEVKQLSRSEDIEEWIDRVIDLYQAVLNVNKPTIAAVDGYAIGMGFQFALMFDQRLMASTANFVMPELKHGIGCSVGAAILGFTHGFSTMQEIIYQCQSLDAPRCVDYRLVNQVVESSALLDAAITQAHVMASYPASAFINTKRAVNKPFIHLLEQTRDASKAVHKAAFQARDAQGHFKNVLGKKY train_WT_idx002177 train +2-oxoglutarate CC(C(=O)O)C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MVFEENSDEVRVITLDHPNKHNPFSRTLETSVKDALARANADDSVRAVVVYGGAERSFSAGGDFNEVKQLSRSEDIEEWIDRVIDLYQAVLNVNKPTIAAVDGYAIGMGFQFALMFDQRLMASTANFVMPELKHGIGCSVGAAILGFTHGFSTMQEIIYQCQSLDAPRCVDYRLVNQVVESSALLDAAITQAHVMASYPASAFINTKRAVNKPFIHLLEQTRDASKAVHKAAFQARDAQGHFKNVLGKKY train_WT_idx002178 train +2-oxoglutarate CCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MVFEENSDEVRVITLDHPNKHNPFSRTLETSVKDALARANADDSVRAVVVYGGAERSFSAGGDFNEVKQLSRSEDIEEWIDRVIDLYQAVLNVNKPTIAAVDGYAIGMGFQFALMFDQRLMASTANFVMPELKHGIGCSVGAAILGFTHGFSTMQEIIYQCQSLDAPRCVDYRLVNQVVESSALLDAAITQAHVMASYPASAFINTKRAVNKPFIHLLEQTRDASKAVHKAAFQARDAQGHFKNVLGKKY train_WT_idx002179 train +2-oxoglutarate CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MVFEENSDEVRVITLDHPNKHNPFSRTLETSVKDALARANADDSVRAVVVYGGAERSFSAGGDFNEVKQLSRSEDIEEWIDRVIDLYQAVLNVNKPTIAAVDGYAIGMGFQFALMFDQRLMASTANFVMPELKHGIGCSVGAAILGFTHGFSTMQEIIYQCQSLDAPRCVDYRLVNQVVESSALLDAAITQAHVMASYPASAFINTKRAVNKPFIHLLEQTRDASKAVHKAAFQARDAQGHFKNVLGKKY train_WT_idx002180 train +2-oxoglutarate CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccccc1N MASPSSPLVFSVNRCVPQIVRPANPTPREVKQLSDIDDQEGRRFQIPVIMFYRNNPLMEGKDPVKVIREALGKALVYYYPFAGRLIEGDNRKLMVDCTGEGVLFIEADADTTLENLGDAIQPMCPCFEELLYDVPGSTTILGSPLILIQVTRLRCGGFIFALRLNHTMSDAAGLIQFLDTIGEMAQGLSVPSLLPIWQRELLNARNPPRITRIHHEYEKVTNTKGTLMAMDENSLVHRSFFFGREEIRALRNRLPASLGACSTFEVLMACVWRCRTIAFAVDPDEVVRISCIINMRGKHGFELPPGYYGNAFVTPASITKAGMLCKNPLEFAIRLVKKAKAEMSQEYIKSVADLMVIKGRPLFTQPGNFTVSDVTRAGLGEVDFGWGKPVYGGVARACPIISFRMLFRNSKGEEGSVIPIWLPPPVMERFEQELKRMTKKAELLITSML train_WT_idx002181 train +2-oxoglutarate N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MRVAVLSGAGISAESGVPTFRDDKNGLWARFDPYELSSTQGWLRNPERVWGWYLWRHYLVANVEPNDGHRAIAAWQDHAEVSVITQNVDDLHERAGSGAVHHLHGSLFEFRCARCGVPYTDALPEMPEPAIEVEPPVCDCGGLIRPDIVWFGEPLPEEPWRSAVEATGSADVMVVVGTSAIVYPAAGLPDLALARGTAVIEVNPEPTPLSGSATISIRESASQALPGLLERLPALLK train_WT_idx002183 train +2-oxoglutarate N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MGNLMISFLKKDTQSITLEELAKIIKKCKHVVALTGSGTSAESNIPSFRGSSNSIWSKYDPRIYGTIWGFWKYPEKIWEVIRDISSDYEIEINNGHVALSTLESLGYLKSVVTQNVDGLHEASGNTKVISLHGNVFEAVCCTCNKIVKLNKIMLQKTSHFMHQLPPECPCGGIFKPNIILFGEVVSSDLLKEAEEEIAKCDLLLVIGTSSTVSTATNLCHFACKKKKKIVEINISKTYITNKMSDYHVCAKFSELTKVANILKGSSEKNKKIM train_WT_idx002184 train +2-oxoglutarate N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MARTKQTARKSTGGKAPRKQLASKAARKSAPVSTGIKKPHRYRPGTVALREIRKFQKSTDLLIRKLPFQRLVREIAQEYKTDLRFQSQAVLALQEAAEAYLVGLFEDTNLCAIHAKRVTIMPKDIQLARRIRGERS train_WT_idx002185 train +2-oxoglutarate N=C(O)c1cccnc1 MGNLMISFLKKDTQSITLEELAKIIKKCKHVVALTGSGTSAESNIPSFRGSSNSIWSKYDPRIYGTIWGFWKYPEKIWEVIRDISSDYEIEINNGHVALSTLESLGYLKSVVTQNVDGLHEASGNTKVISLHGNVFEAVCCTCNKIVKLNKIMLQKTSHFMHQLPPECPCGGIFKPNIILFGEVVSSDLLKEAEEEIAKCDLLLVIGTSSTVSTATNLCHFACKKKKKIVEINISKTYITNKMSDYHVCAKFSELTKVANILKGSSEKNKKIM train_WT_idx002186 train +isocitrate N=C(O)c1cccnc1 MARTKQTARKSTGGKAPRKQLASKAARKSAPVSTGIKKPHRYRPGTVALREIRKFQKSTDLLIRKLPFQRLVREIAQEYKTDLRFQSQAVLALQEAAEAYLVGLFEDTNLCAIHAKRVTIMPKDIQLARRIRGERS train_WT_idx002187 train +nadp+ CCCCCCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MFSITTLRDWTPDPGSIICWHASPTAKAKARQAPISEVPPSYQQAQHLRRYRDHVARGLDMSRLMIFTWDLPGRCNIRAMNYAINAHLRRHDTYHSWFEFDNAEHIVRHTIADPADIEVVQAEHQNMTSAELRHHIATPQPLQWDCFLFGIIQSDDHFTFYASIAHLCVDPMIVGVLFIEIHMMYSALVGGDPPIELPPAGRYDDHCVRQYADTAALTLDSARVRRWVEFAANNDGTLPHFPLPLGDLSVPHTGKLLTETLMDEQQGERFEAACVAAGARFSGGVFACAALAERELTNCETFDVVTTTDTRRTPTELRTTGWFTGLVPITVPVASGLFDSAARVAQISFDSGKDLATVPFDRVLELARPETGLRPPRPGNFVMSFLDASIAPLSTVANSDLNFRIYDEGRVSHQVSMWVNRYQHQTTVTVLFPDNPIASESVANYIAAMKSIYIRTADGTLATLKPGT train_WT_idx002188 train +nadp+ CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS MTLDVWQHIRQEAKELAENEPMLASFFHSTILKHQNLGGALSYLLANKLANPIMPAISLREIIEEAYQSNPSIIDCAACDIQAVRHRDPAVELWSTPLLYLKGFHAIQSYRITHYLWNQNRKSLALYLQNQISVAFDVDIHPAAKIGHGIMFDHATGIVVGETSVIENDVSILQGVTLGGTGKESGDRHPKVREGVMIGAGAKILGNIEVGKYAKIGANSVVLNPVPEYATAAGVPARIVSQDKAAKPAFDMNQYFIGIDDGMNLNI train_WT_idx002191 train +nadp+ N[C@@H](CO)C(=O)O MATCIDTCRTGNTQDDDSRFCCIKNFFRPGFSVNRKIHHTQIEDDDDVWIKMLEEAKSDVKQEPILSNYYYASITSHRSLESALAHILSVKLSNLNLPSNTLFELFISVLEESPEIIESTKQDLIAVKERDPACISYVHCFLGFKGFLACQAHRIAHTLWKQNRKIVALLIQNRVSESFAVDIHPGAKIGKGILLDHATGVVIGETAVVGDNVSILHGVTLGGTGKQSGDRHPKIGDGVLIGAGSCILGNITIGEGAKIGSGSVVVKDVPARTTAVGNPARLIGGKENPRKHDKIPCLTMDQTSYLTEWSDYVI train_WT_idx002194 train +nadp+ N[C@@H](CO)C(=O)O MASLVNNAYAALRTSKLELREVKNLANFRVGPPSSLSCNNFKKVSSSPITCKAVSLSPPSTIEGLNIAEDVSQLIGKTPMVYLNNVSKGSVANIAAKLESMEPCCSVKDRIGYSMIDDAEQKGVITPGKTTLVEPTSGNTGIGLAFIAAARGYKITLTMPASMSMERRVILKAFGAELVLTDPAKGMKGAVEKAEEILKKTPDSYMLQQFDNPANPKIHYETTGPEIWEDTKGKVDIFVAGIGTGGTISGVGRYLKERNPGVQVIGIEPTESNILSGGKPGPHKIQGLGAGFVPSNLDLGVMDEVIEVSSEEAVEMAKQLAMKEGLLVGISSGAAAAAAVRIGKRPENAGKLIAVVFPSFGERYLSSILFQSIREECENMKPE train_WT_idx002195 train +nadp+ CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MSTLEQTIGNTPLVKLQRMGPDNGSEVWLKLEGNNPAGSVKDRAALSMIVEAEKRGEIKPGDVLIEATSGNTGIALAMIAALKGYRMKLLMPDNMSQERRAAMRAYGAELILVTKEQGMEGARDLALEMANRGEGKLLDQFNNPDNPYAHYTTTGPEIWQQTGGRITHFVSSMGTTGTITGVSRFMREQSKPVTIVGLQPEEGSSIPGIRRWPTEYLPGIFNASLVDEVLDIHQRDAENTMRELAVREGIFCGVSSGGAVAGALRVAKANPDAVVVAIICDRGDRYLSTGVFGEEHFSQGAGI train_WT_idx002196 train +mg2+ CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MATCIDTCRTGNTQDDDSRFCCIKNFFRPGFSVNRKIHHTQIEDDDDVWIKMLEEAKSDVKQEPILSNYYYASITSHRSLESALAHILSVKLSNLNLPSNTLFELFISVLEESPEIIESTKQDLIAVKERDPACISYVHCFLGFKGFLACQAHRIAHTLWKQNRKIVALLIQNRVSESFAVDIHPGAKIGKGILLDHATGVVIGETAVVGDNVSILHGVTLGGTGKQSGDRHPKIGDGVLIGAGSCILGNITIGEGAKIGSGSVVVKDVPARTTAVGNPARLIGGKENPRKHDKIPCLTMDQTSYLTEWSDYVI train_WT_idx002197 train +mg2+ CC(C(=O)O)C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MNNLAFLFPGQGSQFVGMGKSFWNDFVLAKRLFEEASDAISMDVKKLCFDGDMTELTRTMNAQPAILTVSVIAYQVYMQEIGIKPHFLAGHSLGEYSALVCAGVLSFQEAVKLIRQRGILMQNADPEQLGTMAAITQVYIQPLQDLCTEISTEDFPVGVACMNSDQQHVISGHRQAVEFVIKKAERMGANHTYLNVSAPFHSSMMRSASEQFQTALNQYSFRDAEWPIISNVTAIPYNNGHSVREHLQTHMTMPVRWAESMHYLLLHGVTEVIEMGPKNVLVGLLKKITNHIAAYPLGQTSDLHLLSDSAERNENIVNLRKKQLNKMMIQSIIARNYNKDAKTYSNLTTPLFPQIQLLKERVERKEVELSAEELEHSIHLCQLICEAKQLPTWEQLRILK train_WT_idx002198 train +mg2+ CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MNNLAFLFPGQGSQFVGMGKSFWNDFVLAKRLFEEASDAISMDVKKLCFDGDMTELTRTMNAQPAILTVSVIAYQVYMQEIGIKPHFLAGHSLGEYSALVCAGVLSFQEAVKLIRQRGILMQNADPEQLGTMAAITQVYIQPLQDLCTEISTEDFPVGVACMNSDQQHVISGHRQAVEFVIKKAERMGANHTYLNVSAPFHSSMMRSASEQFQTALNQYSFRDAEWPIISNVTAIPYNNGHSVREHLQTHMTMPVRWAESMHYLLLHGVTEVIEMGPKNVLVGLLKKITNHIAAYPLGQTSDLHLLSDSAERNENIVNLRKKQLNKMMIQSIIARNYNKDAKTYSNLTTPLFPQIQLLKERVERKEVELSAEELEHSIHLCQLICEAKQLPTWEQLRILK train_WT_idx002199 train +mg2+ CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MSLPDGFYIRRMEEGDLEQVTETLKVLTTVGTITPESFSKLIKYWNEATVWNDNEDKKIMQYNPMVIVDKRTETVAATGNIIIERKIIHELGLCGHIEDIAVNSKYQGQGLGKLLIDQLVTIGFDYGCYKIILDCDEKNVKFYEKCGFSNAGVEMQIRK train_WT_idx002200 train +nadph N[C@@H](CCO)C(=O)O MPIRVPDELPAVNFLREENVFVMTTSRASGQEIRPLKVLILNLMPKKIETENQFLRLLSNSPLQVDIQLLRIDSRESRNTPAEHLNNFYCNFEDIQDQNFDGLIVTGAPLGLVEFNDVAYWPQIKQVLEWSKDHVTSTLFVCWAVQAALNILYGIPKQTRTEKLSGVYEHHILHPHALLTRGFDDSFLAPHSRYADFPAALIRDYTDLEILAETEEGDAYLFASKDKRIAFVTGHPEYDAQTLAQEFFRDVEAGLDPDVPYNYFPHNDPQNTPRASWRSHGNLLFTNWLNYYVYQITPYDLRHMNPTLD train_WT_idx002201 train +nadph CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CCCC(=O)O MPIRVPDELPAVNFLREENVFVMTTSRASGQEIRPLKVLILNLMPKKIETENQFLRLLSNSPLQVDIQLLRIDSRESRNTPAEHLNNFYCNFEDIQDQNFDGLIVTGAPLGLVEFNDVAYWPQIKQVLEWSKDHVTSTLFVCWAVQAALNILYGIPKQTRTEKLSGVYEHHILHPHALLTRGFDDSFLAPHSRYADFPAALIRDYTDLEILAETEEGDAYLFASKDKRIAFVTGHPEYDAQTLAQEFFRDVEAGLDPDVPYNYFPHNDPQNTPRASWRSHGNLLFTNWLNYYVYQITPYDLRHMNPTLD train_WT_idx002203 train +nadph N[C@H](CCO)C(=O)O MPIRVPDELPAVNFLREENVFVMTTSRASGQEIRPLKVLILNLMPKKIETENQFLRLLSNSPLQVDIQLLRIDSRESRNTPAEHLNNFYCNFEDIQDQNFDGLIVTGAPLGLVEFNDVAYWPQIKQVLEWSKDHVTSTLFVCWAVQAALNILYGIPKQTRTEKLSGVYEHHILHPHALLTRGFDDSFLAPHSRYADFPAALIRDYTDLEILAETEEGDAYLFASKDKRIAFVTGHPEYDAQTLAQEFFRDVEAGLDPDVPYNYFPHNDPQNTPRASWRSHGNLLFTNWLNYYVYQITPYDLRHMNPTLD train_WT_idx002204 train +isocitrate NCCCO MPIRVPDELPAVNFLREENVFVMTTSRASGQEIRPLKVLILNLMPKKIETENQFLRLLSNSPLQVDIQLLRIDSRESRNTPAEHLNNFYCNFEDIQDQNFDGLIVTGAPLGLVEFNDVAYWPQIKQVLEWSKDHVTSTLFVCWAVQAALNILYGIPKQTRTEKLSGVYEHHILHPHALLTRGFDDSFLAPHSRYADFPAALIRDYTDLEILAETEEGDAYLFASKDKRIAFVTGHPEYDAQTLAQEFFRDVEAGLDPDVPYNYFPHNDPQNTPRASWRSHGNLLFTNWLNYYVYQITPYDLRHMNPTLD train_WT_idx002205 train +nadp+ N[C@@H](CO)C(=O)O MPIRVPDELPAVNFLREENVFVMTTSRASGQEIRPLKVLILNLMPKKIETENQFLRLLSNSPLQVDIQLLRIDSRESRNTPAEHLNNFYCNFEDIQDQNFDGLIVTGAPLGLVEFNDVAYWPQIKQVLEWSKDHVTSTLFVCWAVQAALNILYGIPKQTRTEKLSGVYEHHILHPHALLTRGFDDSFLAPHSRYADFPAALIRDYTDLEILAETEEGDAYLFASKDKRIAFVTGHPEYDAQTLAQEFFRDVEAGLDPDVPYNYFPHNDPQNTPRASWRSHGNLLFTNWLNYYVYQITPYDLRHMNPTLD train_WT_idx002206 train +2-oxoglutarate CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CCCCCC(=O)O MNDRFRRELQVIEEQGLTRKLRLFSTGNESEVVMNGKKFLLFSSNNYLGLATDSRLKKKATEGISKYGTGAGGSRLTTGNFDIHEQLESEIADFKKTEAAIVFSSGYLANVGVISSVMKAGDTIFSDAWNHASIIDGCRLSKAKTIVYEHADMVDLERKLRQSHGDGLKFIVTDGVFSMDGDIAPLPKIVELAKEYKAYIMIDDAHATGVLGNDGCGTADYFGLKDEIDFTVGTLSKAIGAEGGFVSTSSIAKNYLLNNARSFIFQTALSPSAIEAAREGISIIQNEPERRKQLLKNAQYLRLKLEESGFVMKEGETPIISLIIGGSHEAMQFSAKLLDEGVFIPAIRPPTVPKGSSRLRITVMATHTIEQLDMVISKIKKIGKEMGIV train_WT_idx002207 train +nadph C[C@H](N)C(=O)O MNDRFRRELQVIEEQGLTRKLRLFSTGNESEVVMNGKKFLLFSSNNYLGLATDSRLKKKATEGISKYGTGAGGSRLTTGNFDIHEQLESEIADFKKTEAAIVFSSGYLANVGVISSVMKAGDTIFSDAWNHASIIDGCRLSKAKTIVYEHADMVDLERKLRQSHGDGLKFIVTDGVFSMDGDIAPLPKIVELAKEYKAYIMIDDAHATGVLGNDGCGTADYFGLKDEIDFTVGTLSKAIGAEGGFVSTSSIAKNYLLNNARSFIFQTALSPSAIEAAREGISIIQNEPERRKQLLKNAQYLRLKLEESGFVMKEGETPIISLIIGGSHEAMQFSAKLLDEGVFIPAIRPPTVPKGSSRLRITVMATHTIEQLDMVISKIKKIGKEMGIV train_WT_idx002208 train +nadp+ CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CCCCCC(=O)O MSWQEKINAALDARRAADALRRRYPVAQGAGRWLVADDRQYLNFSSNDYLGLSHHPQIIRAWQQGAEQFGIGSGGSGHVSGYSVVHQALEEELAEWLGYSRALLFISGFAANQAVIAAMMAKEDRIAADRLSHASLLEAASLSPSQLRRFAHNDVTHLARLLASPCPGQQMVVTEGVFSMDGDSAPLAEIQQVTQQHNGWLMVDDAHGTGVIGEQGRGSCWLQKVKPELLVVTFGKGFGVSGAAVLCSSTVADYLLQFARHLIYSTSMPPAQAQALRASLAVIRSDEGDARREKLAALITRFRAGVQDLPFTLADSCSAIQPLIVGDNSRALQLAEKLRQQGCWVTAIRPPTVPAGTARLRLTLTAAHEMQDIDRLLEVLHGNG train_WT_idx002209 train +nadp+ CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MVTKHQIEEDHLDGATTDPEVKRVKLENNVEEIQPEQAETNKQEGTDKENKGKFEKETERIGGSEVVTDVEKGIVKFEFDGVEYTFKERPSVVEENEGKIEFRVVNNDNTKENMMVLTGLKNIFQKQLPKMPKEYIARLVYDRSHLSMAVIRKPLTVVGGITYRPFDKREFAEIVFCAISSTEQVRGYGAHLMNHLKDYVRNTSNIKYFLTYADNYAIGYFKKQGFTKEITLDKSIWMGYIKDYEGGTLMQCSMLPRIRYLDAGKILLLQEAALRRKIRTISKSHIVRPGLEQFKDLNNIKPIDPMTIPGLKEAGWTPEMDALAQRPKRGPHDAAIQNILTELQNHAAAWPFLQPVNKEEVPDYYDFIKEPMDLSTMEIKLESNKYQKMEDFIYDARLVFNNCRMYNGENTSYYKYANRLEKFFNNKVKEIPEYSHLID train_WT_idx002210 train +nad+ NCCCNCCCCNCCCN MISSFEVRKATIDDYFELRNLICDVTRCTETLSREQAEERFRYNTYHPYCLVDTENGRIVGYAGFYIIPHLGRKNDSRIEHVIISKEYRNRGLGRLLCKQIIEDAKNKFNCGRIDLTVESHIAKKLYSSLEFEKVNTEVMRNSFLDLTPKSD train_WT_idx002211 train +nad+ CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MGLRTAKKRGLGGGGKWKREEGGGTRGRREVRPACFLQSGGRGDPGDVGGPAGNPGCSPHPRAATRPPPLPAHTPAHTPEWCGAASAEAAEPRRAGPHLCIPAPGLTKTPILEKVPRKMAAKTPSSEESGLPKLPVPPLQQTLATYLQCMRHLVSEEQFRKSQAIVQQFGAPGGLGETLQQKLLERQEKTANWVSEYWLNDMYLNNRLALPVNSSPAVIFARQHFPGTDDQLRFAASLISGVLSYKALLDSHSIPTDCAKGQLSGQPLCMKQYYGLFSSYRLPGHTQDTLVAQNSSIMPEPEHVIVACCNQFFVLDVVINFRRLSEGDLFTQLRKIVKMASNEDERLPPIGLLTSDGRSEWAEARTVLVKDSTNRDSLDMIERCICLVCLDAPGGVELSDTHRALQLLHGGGYSKNGANRWYDKSLQFVVGRDGTCGVVCEHSPFDGIVLVQCTEHLLKHVTQSSRKLIRADSVSELPAPRRLRWKCSPEIQGHLASSAEKLQRIVKNLDFIVYKFDNYGKTFIKKQKCSPDAFIQVALQLAFYRLHRRLVPTYESASIRRFQEGRVDNIRSATPEALAFVRAVTDHKAAVPASEKLLLLKDAIRAQTAYTVMAITGMAIDNHLLALRELARAMCKELPEMFMDETYLMSNRFVLSTSQVPTTTEMFCCYGPVVPNGYGACYNPQPETILFCISSFHSCKETSSSKFAKAVEESLIDMRDLCSLLPPTESKPLATKEKATRPSQGHQP train_WT_idx002212 train +nadp+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MLSRSRCVSRAFSRSLSAFQKGNCPLGRRSLPGVSLCQGPGYPNSRKVVINNSVFSVRFFRTTAVCKDDLVTVKTPAFAESVTEGDVRWEKAVGDTVAEDEVVCEIETDKTSVQVPSPANGVIEALLVPDGGKVEGGTPLFTLRKTGAAPAKAKPAEAPAAAAPKAEPTAAAVPPPAAPIPTQMPPVPSPSQPPSGKPVSAVKPTVAPPLAEPGAGKGLRSEHREKMNRMRQRIAQRLKEAQNTCAMLTTFNEIDMSNIQEMRARHKEAFLKKHNLKLGFMSAFVKASAFALQEQPVVNAVIDDTTKEVVYRDYIDISVAVATPRGLVVPVIRNVEAMNFADIERTITELGEKARKNELAIEDMDGGTFTISNGGVFGSLFGTPIINPPQSAILGMHGIFDRPVAIGGKVEVRPMMYVALTYDHRLIDGREAVTFLRKIKAAVEDPRVLLLDL train_WT_idx002213 train +nadp+ CC(=O)OP(=O)(O)O MVTFLEKISERAKKLNKTIALPETEDIRTLQAAAKILERGIADIVLVGNEADIKALAGDLDLSKAKIVDPKTYEKKDEYINAFYELRKHKGITLENAAEIMSDYVYFAVMMAKLGEVDGVVSGAAHSSSDTLRPAVQIVKTAKGAALASAFFIISVPDCEYGSDGTFLFADSGMVEMPSVEDVANIAVISAKTFELLVQDVPKVAMLSYSTKGSAKSKLTEATIASTKLAQELAPDIAIDGELQVDAAIVPKVAASKAPGSPVAGKANVFIFPDLNCGNIAYKIAQRLAKAEAYGPITQGLAKPINDLSRGCSDEDIVGAVAITCVQAAAQDK train_WT_idx002214 train +nadp+ CC(=O)OP(=O)(O)O MSRIIMLIPTGTSVGLTSVSLGVIRAMERKGVRLSVFKPIAQPRTGGDAPDQTTTIVRANSSTTTAAEPLKMSYVEGLLSSNQKDVLMEEIVANYHANTKDAEVVLVEGLVPTRKHQFAQSLNYEIAKTLNAEIVFVMSQGTDTPEQLKERIELTRNSFGGAKNTNITGVIVNKLNAPVDEQGRTRPDLSEIFDDSSKAKVNNVDPAKLQESSPLPVLGAVPWSFDLIATRAIDMARHLNATIINEGDINTRRVKSVTFCARSIPHMLEHFRAGSLLVTSADRPDVLVAACLAAMNGVEIGALLLTGGYEMDARISKLCERAFATGLPVFMVNTNTWQTSLSLQSFNLEVPVDDHERIEKVQEYVANYINADWIESLTATSERSRRLSPPAFRYQLTELARKAGKRIVLPEGDEPRTVKAAAICAERGIATCVLLGNPAEINRVAASQGVELGAGIEIVDPEVVRESYVGRLVELRKNKGMTETVAREQLEDNVVLGTLMLEQDEVDGLVSGAVHTTANTIRPPLQLIKTAPGSSLVSSVFFMLLPEQVYVYGDCAINPDPTAEQLAEIAIQSADSAAAFGIEPRVAMLSYSTGTSGAGSDVEKVREATRLAQEKRPDLMIDGPLQYDAAVMADVAKSKAPNSPVAGRATVFIFPDLNTGNTTYKAVQRSADLISIGPMLQGMRKPVNDLSRGALVDDIVYTIALTAIQSAQQQ train_WT_idx002215 train +nadp+ CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MSRIIMLIPTGTSVGLTSVSLGVIRAMERKGVRLSVFKPIAQPRTGGDAPDQTTTIVRANSSTTTAAEPLKMSYVEGLLSSNQKDVLMEEIVANYHANTKDAEVVLVEGLVPTRKHQFAQSLNYEIAKTLNAEIVFVMSQGTDTPEQLKERIELTRNSFGGAKNTNITGVIVNKLNAPVDEQGRTRPDLSEIFDDSSKAKVNNVDPAKLQESSPLPVLGAVPWSFDLIATRAIDMARHLNATIINEGDINTRRVKSVTFCARSIPHMLEHFRAGSLLVTSADRPDVLVAACLAAMNGVEIGALLLTGGYEMDARISKLCERAFATGLPVFMVNTNTWQTSLSLQSFNLEVPVDDHERIEKVQEYVANYINADWIESLTATSERSRRLSPPAFRYQLTELARKAGKRIVLPEGDEPRTVKAAAICAERGIATCVLLGNPAEINRVAASQGVELGAGIEIVDPEVVRESYVGRLVELRKNKGMTETVAREQLEDNVVLGTLMLEQDEVDGLVSGAVHTTANTIRPPLQLIKTAPGSSLVSSVFFMLLPEQVYVYGDCAINPDPTAEQLAEIAIQSADSAAAFGIEPRVAMLSYSTGTSGAGSDVEKVREATRLAQEKRPDLMIDGPLQYDAAVMADVAKSKAPNSPVAGRATVFIFPDLNTGNTTYKAVQRSADLISIGPMLQGMRKPVNDLSRGALVDDIVYTIALTAIQSAQQQ train_WT_idx002216 train +nadp+ NCCc1c[nH]c2ccccc12 MSTPSVHCLKPSPLHLPSGIPGSPGRQRRHTLPANEFRCLTPEDAAGVFEIEREAFISVSGNCPLNLDEVQHFLTLCPELSLGWFVEGRLVAFIIGSLWDEERLTQESLALHRPRGHSAHLHALAVHRSFRQQGKGSVLLWRYLHHVGAQPAVRRAVLMCEDALVPFYQRFGFHPAGPCAIVVGSLTFTEMHCSLRGHAALRRNSDR train_WT_idx002217 train +nadp+ NCCc1c[nH]c2ccc(O)cc12 MSTPSVHCLKPSPLHLPSGIPGSPGRQRRHTLPANEFRCLTPEDAAGVFEIEREAFISVSGNCPLNLDEVQHFLTLCPELSLGWFVEGRLVAFIIGSLWDEERLTQESLALHRPRGHSAHLHALAVHRSFRQQGKGSVLLWRYLHHVGAQPAVRRAVLMCEDALVPFYQRFGFHPAGPCAIVVGSLTFTEMHCSLRGHAALRRNSDR train_WT_idx002218 train +nadp+ CC(=O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MSTPSIVIASARTAVGSFNGAFANTPAHELGATVISAVLERAGVAAGEVNEVILGQVLPAGEGQNPARQAAMKAGVPQEATAWGMNQLCGSGLRAVALGMQQIATGDASIIVAGGMESMSMAPHCAHLAGGVKMGDFKMIDTMIKDGLTDAFYGYHMGTTAENVAKQWQLSRDEQDAFAVASQNKAEAAQKDGRFKDEIVPFIVKGRKGDITVDADEYIRHGATLDSMAKLRPAFDKEGTVTAGNASGLNDGAAAALLMSEAEASRRGIQPLGRIVSWATVGVDPKVMGTGPIPASRKALERAGWKIGDLDLVEANEAFAAQACAVNKDLGWDPSIVNVNGGAIAIGHPIGASGARILNTLLFEMKRRGARKGLATLCIGGGMGVAMCIESL train_WT_idx002221 train +nadp+ [Cl-].[K+] MAVLAALLRSGARSRSPLLRRLVQEIRYVERSYVSKPTLKEVVIVSATRTPIGSFLGSLSLLPATKLGSIAIQGAIEKAGIPKEEVKEAYMGNVLQGGEGQAPTRQAVLGAGLPISTPCTTINKVCASGMKAIMMASQSLMCGHQDVMVAGGMESMSNVPYVMNRGSTPYGGVKLEDLIVKDGLTDVYNKIHMGSCAENTAKKLNIARNEQDAYAINSYTRSKAAWEAGKFGNEVIPVTVTVKGQPDVVVKEDEEYKRVDFSKVPKLKTVFQKENGTVTAANASTLNDGAAALVLMTADAAKRLNVTPLARIVAFADAAVEPIDFPIAPVYAASMVLKDVGLKKEDIAMWEVNEAFSLVVLANIKMLEIDPQKVNINGGAVSLGHPIGMSGARIVGHLTHALKQGEYGLASICNGGGGASAMLIQKL train_WT_idx002222 train +nadp+ CC(=O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MAVLAALLRSGARSRSPLLRRLVQEIRYVERSYVSKPTLKEVVIVSATRTPIGSFLGSLSLLPATKLGSIAIQGAIEKAGIPKEEVKEAYMGNVLQGGEGQAPTRQAVLGAGLPISTPCTTINKVCASGMKAIMMASQSLMCGHQDVMVAGGMESMSNVPYVMNRGSTPYGGVKLEDLIVKDGLTDVYNKIHMGSCAENTAKKLNIARNEQDAYAINSYTRSKAAWEAGKFGNEVIPVTVTVKGQPDVVVKEDEEYKRVDFSKVPKLKTVFQKENGTVTAANASTLNDGAAALVLMTADAAKRLNVTPLARIVAFADAAVEPIDFPIAPVYAASMVLKDVGLKKEDIAMWEVNEAFSLVVLANIKMLEIDPQKVNINGGAVSLGHPIGMSGARIVGHLTHALKQGEYGLASICNGGGGASAMLIQKL train_WT_idx002223 train +nadp+ CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS MAVLAALLRSGARSRSPLLRRLVQEIRYVERSYVSKPTLKEVVIVSATRTPIGSFLGSLSLLPATKLGSIAIQGAIEKAGIPKEEVKEAYMGNVLQGGEGQAPTRQAVLGAGLPISTPCTTINKVCASGMKAIMMASQSLMCGHQDVMVAGGMESMSNVPYVMNRGSTPYGGVKLEDLIVKDGLTDVYNKIHMGSCAENTAKKLNIARNEQDAYAINSYTRSKAAWEAGKFGNEVIPVTVTVKGQPDVVVKEDEEYKRVDFSKVPKLKTVFQKENGTVTAANASTLNDGAAALVLMTADAAKRLNVTPLARIVAFADAAVEPIDFPIAPVYAASMVLKDVGLKKEDIAMWEVNEAFSLVVLANIKMLEIDPQKVNINGGAVSLGHPIGMSGARIVGHLTHALKQGEYGLASICNGGGGASAMLIQKL train_WT_idx002224 train +nadp+ NCC(O)=NCC(O)=NCC(=O)O MTDKAFTEHQFWSTQPVRQPGAPDADKVGFIMESSLDAVPAEPYSLPSTFEWWSPDVANPEDLRGVHELLRDNYVEDSESMFRFNYSEEFLRWALMPPGYHQSWHVGVRLKSNKSVLGFVAGVPITMRLGTPKMVLEKREHGEDGGEEVINDYLEPQTICEINFLCVHKKLRQRRLGPILIKEVTRRVNLMNIWHAVYTSGTLLPTPFAKGHYFHRSLNSQKLVDVKFSGIPPHYKRFQNPVAVMERLYRLPDKTKTRGLRLMEPADVPQVTQLLLKRLASFDVAPVFNEEEVAHYFLPREGVVFSYVVESPVGPGKDEENAGKASKGTPTGTKCVTGGCEKVITDFFSFYSLPSTIIGNSNHSLLKVAYVYYTAATSVSITQLVNDLLIIVKLNGFDVCNVVDIYDNGTYLKELKFSPGDGNLYYYFYNWSYPSIPANEVGLVMV train_WT_idx002225 train +nadp+ CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(O)=N[C@@H](CCCCN)C(O)=N[C@H](C)C(O)=N[C@H](C)C(=O)O)C(=O)O MPVLNLNDPQAVERYEEFMRQSPYGQVTQDLGWAKVKNNWEPVDVYLEDDQGAIIAAMSMLLGDTPTDKKFAYASKGPVMDVTDVDLLDRLVDEAVKALDGRAYVLRFDPEVAYSDEFNTTLQDHGYVTRNRNVADAGMHATIQPRLNMVLDLTKFPDAKTTLDLYPSKTKSKIKRPFRDGVEVHSGNSATELDEFFKTYTTMAERHGITHRPIEYFQRMQAAFDADTMRIFVAEREGKLLSTGIALKYGRKIWYMYAGSMDGNTYYAPYAVQSEMIQWALDTNTDLYDLGGIESESTDDSLYVFKHVFVKDAPREYIGEIDKVLDPEVYAELVKD train_WT_idx002226 train +nadp+ CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MADTKAKLTLNGDTAVELDVLKGTLGQDVIDIRTLGSKGVFTFDPGFTSTASCESKITFIDGDEGILLHRGFPIDQLATDSNYLEVCYILLNGEKPTQEQYDEFKTTVTRHTMIHEQITRLFHAFRRDSHPMAVMCGITGALAAFYHDSLDVNNPRHREIAAFRLLSKMPTMAAMCYKYSIGQPFVYPRNDLSYAGNFLNMMFSTPCEPYEVNPILERAMDRILILHADHEQNASTSTVRTAGSSGANPFACIAAGIASLWGPAHGGANEAALKMLEEISSVKHIPEFVRRAKDKNDSFRLMGFGHRVYKNYDPRATVMRETCHEVLKELGTKDDLLEVAMELENIALNDPYFIEKKLYPNVDFYSGIILKAMGIPSSMFTVIFAMARTVGWIAHWSEMHSDGMKIARPRQLYTGYEKRDFKSDIKR train_WT_idx002227 train +nadp+ CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MSAILSTTSKSFLSRGSTRQCQNMQKALFALLNARHYSSASEQTLKERFAEIIPAKAEEIKKFKKEHGKTVIGEVLLEQAYGGMRGIKGLVWEGSVLDPEEGIRFRGRTIPEIQRELPKAEGSTEPLPEALFWLLLTGEIPTDAQVKALSADLAARSEIPEHVIQLLDSLPKDLHPMAQFSIAVTALESESKFAKAYAQGVSKKEYWSYTFEDSLDLLGKLPVIASKIYRNVFKDGKITSTDPNADYGKNLAQLLGYENKDFIDLMRLYLTIHSDHEGGNVSAHTTHLVGSALSSPYLSLAAGLNGLAGPLHGRANQEVLEWLFKLREEVKGDYSKETIEKYLWDTLNAGRVVPGYGHAVLRKTDPRYTAQREFALKHFPDYELFKLVSTIYEVAPGVLTKHGKTKNPWPNVDSHSGVLLQYYGLTEASFYTVLFGVARAIGVLPQLIIDRAVGAPIERPKSFSTEKYKELVKKIESKN train_WT_idx002229 train +nadp+ CCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MVQRLLPGAHICRRSFNSSAIIKSSALTLKEALENVIPKKRDAVKKLKACYGSTFVGPITISSVLGGMRGNQSMFWQGTSLDPEHGIKFQGLTIEECQNRLPNTGIDGDNFLPESMLWLLMTGGVPTFQQAASFRKELAIRGRKLPHYTEKVLSSLPKDMHPMTQLAIGLASMNKGSLFATNYQKGLIGKMEFWKDTLEDSLNLIASLPLLTGRIYSNITNEGHPLGQYSEEVDWCTNICSLLGMTNGTNSSNTCNLTSQQSLDFINLMRLYTGIHVDHEGGNVSAHTTHLVGSALSDPYLSYSSGIMGLAGPLHGLAAQEVVRFLIEMNSNISSIAREQEIKDYLWKILNSNRVIPGYGHAVLRKPDPRFTAMLEFAQKRPIEFENDKNVLLMQKLAEIAPKVLLEHGKSKNPFPNVDSASGILFYHYGIRELLFFTVIFGCSRAMGPLTQLVWDRILGLPIERPKSLNLEGLEALTKASNVNKL train_WT_idx002231 train +nadp+ O=C(O)CC(=O)C(=O)O MALLTAAARLLGAKNSSCLVLAARHASASSTNLKDILSNLIPKEQARVKTFRQQHGKTVVGQITVDMMYGGMRGMKGLVYETSVLDPDEGIRFRGYSIPECQKLLPKAKGGEEPLPEGLFWLLVTGQMPTEEQVSWLSQEWAKRAALPSHVVTMLDNFPTNLHPMSQLSAAITALNSESNFARAYAEGINRTKYWELIYEDCMDLIAKLPCVAAKIYRNLYREGSSIGAIDSKLDWSHNFTNMLCYTEPQFTELMRLYLTIHSDHDGGNVSAHTSHLVGSALSDTYLSFAAAMNGLAGPLHGLANQEVLVWLTQLQKEVGKDVSDEKLRDYIWNTLNSGRVVPGYGHAVLRKTDPRYSCQREFALKHLPKDPMFKLVAQLYKIVPNILLEQGKAKNPWPNVDAHSGVLLQYYGMTEMNYYTVLFGVSRALGVLAQLIWSRALGFPLERPKSMSTDGLMKFVDSKSG train_WT_idx002232 train +isocitrate CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MALLTAAARLLGAKNSSCLVLAARHASASSTNLKDILSNLIPKEQARVKTFRQQHGKTVVGQITVDMMYGGMRGMKGLVYETSVLDPDEGIRFRGYSIPECQKLLPKAKGGEEPLPEGLFWLLVTGQMPTEEQVSWLSQEWAKRAALPSHVVTMLDNFPTNLHPMSQLSAAITALNSESNFARAYAEGINRTKYWELIYEDCMDLIAKLPCVAAKIYRNLYREGSSIGAIDSKLDWSHNFTNMLCYTEPQFTELMRLYLTIHSDHDGGNVSAHTSHLVGSALSDTYLSFAAAMNGLAGPLHGLANQEVLVWLTQLQKEVGKDVSDEKLRDYIWNTLNSGRVVPGYGHAVLRKTDPRYSCQREFALKHLPKDPMFKLVAQLYKIVPNILLEQGKAKNPWPNVDAHSGVLLQYYGMTEMNYYTVLFGVSRALGVLAQLIWSRALGFPLERPKSMSTDGLMKFVDSKSG train_WT_idx002233 train +isocitrate O=C(O)CC(=O)C(=O)O MSENNEFQSVTESTTAPTTSNPYGPNPADYLSNVKNFQLIDSTLREGEQFANAFFDTEKKIEIARALDDFGVDYIELTSPVASEQSRKDCEAICKLGLKAKILTHIRCHMDDARVAVETGVDGVDVVIGTSKFLRQYSHGKDMNYIAKSAVEVIEFVKSKGIEIRFSSEDSFRSDLVDLLNIYKTVDKIGVNRVGIADTVGCANPRQVYELIRTLKSVVSCDIECHFHNDTGCAIANAYTALEGGARLIDVSVLGIGERNGITPLGGLMARMIVAAPDYVRSKYKLHKIRDIENLVADAVEVNIPFNNPITGFCAFTHKAGIHAKAILANPSTYEILDPHDFGMKRYIHFANRLTGWNAIKSRVDQLNLNLTDDQIKEVTAKIKKLGDVRPLNIDDVDSIIKDFHAELSTPLLKPVNKGTDDDNIDISNGHVSKKAKVTK train_WT_idx002234 train +isocitrate O=C(O)CC(=O)C(=O)O MSEATGKKAVLHLDGKEIELPIYSGTLGPDVIDVKDVLASGHFTFDPGFMATASCESKITFIDGDKGILLHRGYPIDQLATQADYLETCYLLLNGELPTAEQKVEFDAKVRAHTMVHDQVSRFFNGFRRDAHPMAIMVGVVGALSAFYHNNLDIEDINHREITAIRLIAKIPTLAAWSYKYTVGQPFIYPRNDLNYAENFLHMMFATPADRDYKVNPVLARAMDRIFTLHADHEQNASTSTVRLAGSTGANPYACISAGISALWGPAHGGANEAVLKMLDEIGSVENVAEFMEKVKRKEVKLMGFGHRVYKNFDPRAKVMKQTCDEVLEALGINDPQLALAMELERIALNDPYFVERKLYPNVDFYSGIILKAIGIPTEMFTVIFALARTVGWISHWLEMHSGPYKIGRPRQLYTGEVQRDIKR train_WT_idx002236 train +isocitrate O=C(O)CC(=O)C(=O)O MADTKAKLTLNGDTAVELDVLKGTLGQDVIDIRTLGSKGVFTFDPGFTSTASCESKITFIDGDEGILLHRGFPIDQLATDSNYLEVCYILLNGEKPTQEQYDEFKTTVTRHTMIHEQITRLFHAFRRDSHPMAVMCGITGALAAFYHDSLDVNNPRHREIAAFRLLSKMPTMAAMCYKYSIGQPFVYPRNDLSYAGNFLNMMFSTPCEPYEVNPILERAMDRILILHADHEQNASTSTVRTAGSSGANPFACIAAGIASLWGPAHGGANEAALKMLEEISSVKHIPEFVRRAKDKNDSFRLMGFGHRVYKNYDPRATVMRETCHEVLKELGTKDDLLEVAMELENIALNDPYFIEKKLYPNVDFYSGIILKAMGIPSSMFTVIFAMARTVGWIAHWSEMHSDGMKIARPRQLYTGYEKRDFKSDIKR train_WT_idx002237 train +isocitrate CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS MKLKERLAELIPQWRAEVAEIRKKYGNRKTMDCTIGHAYGGMRGLKALVCDTSEVFPDEGVKFRGYTIPELREGPHKLPTAEGGFEPLPEGLWYLLLTGELPTEEDVKEISAEFTKRMQNVPQYVFDVLRAMPVDTHPMTMFAAGILAMQRESVFAKRYEEGMRREEHWEAMLEDSLNMLAALPVIAAYIYRRKYKGDTHIAPDPNLDWSANLAHMMGFDDFEVYELFRLYMFLHSDHEGGNVSAHTNLLVNSAYSDIYRSFSAAMNGLAGPLHGLANQEVLRWIQMLYKKFGGVPTKEQLERFAWDTLNSGQVIPGYGHAVLRVTDPRYVAQRDFALKHLPDDELFKIVSLCYEVIPEVLKKHGKAKNPWPNVDAHSGVLLWHYGIREYDFYTVLFGVSRALGCTAQAILVRGYMLPIERPKSITTRWVKEVAESLPVAGS train_WT_idx002238 train +isocitrate O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-] MKLKERLAELIPQWRAEVAEIRKKYGNRKTMDCTIGHAYGGMRGLKALVCDTSEVFPDEGVKFRGYTIPELREGPHKLPTAEGGFEPLPEGLWYLLLTGELPTEEDVKEISAEFTKRMQNVPQYVFDVLRAMPVDTHPMTMFAAGILAMQRESVFAKRYEEGMRREEHWEAMLEDSLNMLAALPVIAAYIYRRKYKGDTHIAPDPNLDWSANLAHMMGFDDFEVYELFRLYMFLHSDHEGGNVSAHTNLLVNSAYSDIYRSFSAAMNGLAGPLHGLANQEVLRWIQMLYKKFGGVPTKEQLERFAWDTLNSGQVIPGYGHAVLRVTDPRYVAQRDFALKHLPDDELFKIVSLCYEVIPEVLKKHGKAKNPWPNVDAHSGVLLWHYGIREYDFYTVLFGVSRALGCTAQAILVRGYMLPIERPKSITTRWVKEVAESLPVAGS train_WT_idx002239 train +isocitrate CCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MTEPTIHKGLAGVTADVTAISKVNSDTNSLLYRGYPVQELAAKCSFEQVAYLLWNSELPNDSELKAFVNFERSHRKLDENVKGAIDLLSTACHPMDVARTAVSVLGANHARAQDSSPEANLEKAMSLLATFPSVVAYDQRRRRGEELIEPREDLDYSANFLWMTFGEEAAPEVVEAFNVSMILYAEHSFNASTFTARVITSTLADLHSAVTGAIGALKGPLHGGANEAVMHTFEEIGIRKDESLDEAATRSKAWMVDALAQKKKVMGFGHRVYKNGDSRVPTMKSALDAMIKHYDRPEMLGLYNGLEAAMEEAKQIKPNLDYPAGPTYNLMGFDTEMFTPLFIAARITGWTAHIMEQVADNALIRPLSEYNGPEQRQVP train_WT_idx002240 train +isocitrate OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O MNIKKFAKQATVLTFTTALLAGGATQAFAKETNQKPYKETYGISHITRHDMLQIPEQQKNEKYQVPEFDSSTIKNISSAKGLDVWDSWPLQNADGTVANYHGYHIVFALAGDPKNADDTSIYMFYQKVGETSIDSWKNAGRVFKDSDKFDANDSILKDQTQEWSGSATFTSDGKIRLFYTDFSGKHYGKQTLTTAQVNVSASDSSLNINGVEDYKSIFDGDGKTYQNVQQFIDEGNYSSGDNHTLRDPHYVEDKGHKYLVFEANTGTEDGYQGEESLFNKAYYGKSTSFFRQESQKLLQSDKKRTAELANGALGMIELNDDYTLKKVMKPLIASNTVTDEIERANVFKMNGKWYLFTDSRGSKMTIDGITSNDIYMLGYVSNSLTGPYKPLNKTGLVLKMDLDPNDVTFTYSHFAVPQAKGNNVVITSYMTNRGFYADKQSTFAPSFLLNIKGKKTSVVKDSILEQGQLTVNK train_WT_idx002243 train +isocitrate OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O MAHVRRKVATLNMALAGSLLMVLGAQSALAQGNFSRQEAARMAHRPGVMPRGGPLFPGRSLAGVPGFPLPSIHTQQAYDPQSDFTARWTRADALQIKAHSDATVAAGQNSLPAQLTMPNIPADFPVINPDVWVWDTWTLIDKHADQFSYNGWEVIFCLTADPNAGYGFDDRHVHARIGFFYRRAGIPASRRPVNGGWTYGGHLFPDGASAQVYAGQTYTNQAEWSGSSRLMQIHGNTVSVFYTDVAFNRDANANNITPPQAIITQTLGRIHADFNHVWFTGFTAHTPLLQPDGVLYQNGAQNEFFNFRDPFTFEDPKHPGVNYMVFEGNTAGQRGVANCTEADLGFRPNDPNAETLQEVLDSGAYYQKANIGLAIATDSTLSKWKFLSPLISANCVNDQTERPQVYLHNGKYYIFTISHRTTFAAGVDGPDGVYGFVGDGIRSDFQPMNYGSGLTMGNPTDLNTAAGTDFDPSPDQNPRAFQSYSHYVMPGGLVESFIDTVENRRGGTLAPTVRVRIAQNASAVDLRYGNGGLGGYGDIPANRADVNIAGFIQDLFGQPTSGLAAQASTNNAQVLAQVRQFLNQ train_WT_idx002244 train +isocitrate COc1cc(/C=C/C=O)ccc1O MKITKPHVAMFASPGMGHIIPVIELGKRLAGSHGFDVTIFVLETDAASAQSQFLNSPGCDAALVDIVGLPTPDISGLVDPSAFFGIKLLVMMRETIPTIRSKIEEMQHKPTALIVDLFGLDAIPLGGEFNMLTYIFIASNARFLAVALFFPTLDKDMEEEHIIKKQPMVMPGCEPVRFEDTLETFLDPNSQLYREFVPFGSVFPTCDGIIVNTWDDMEPKTLKSLQDPKLLGRIAGVPVYPIGPLSRPVDPSKTNHPVLDWLNKQPDESVLYISFGSGGSLSAKQLTELAWGLEMSQQRFVWVVRPPVDGSACSAYLSANSGKIRDGTPDYLPEGFVSRTHERGFMVSSWAPQAEILAHQAVGGFLTHCGWNSILESVVGGVPMIAWPLFAEQMMNATLLNEELGVAVRSKKLPSEGVITRAEIEALVRKIMVEEEGAEMRKKIKKLKETAAESLSCDGGVAHESLSRIADESEHLLERVRCMARGA train_WT_idx002245 train +2-oxoglutarate O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MKITKPHVAMFASPGMGHIIPVIELGKRLAGSHGFDVTIFVLETDAASAQSQFLNSPGCDAALVDIVGLPTPDISGLVDPSAFFGIKLLVMMRETIPTIRSKIEEMQHKPTALIVDLFGLDAIPLGGEFNMLTYIFIASNARFLAVALFFPTLDKDMEEEHIIKKQPMVMPGCEPVRFEDTLETFLDPNSQLYREFVPFGSVFPTCDGIIVNTWDDMEPKTLKSLQDPKLLGRIAGVPVYPIGPLSRPVDPSKTNHPVLDWLNKQPDESVLYISFGSGGSLSAKQLTELAWGLEMSQQRFVWVVRPPVDGSACSAYLSANSGKIRDGTPDYLPEGFVSRTHERGFMVSSWAPQAEILAHQAVGGFLTHCGWNSILESVVGGVPMIAWPLFAEQMMNATLLNEELGVAVRSKKLPSEGVITRAEIEALVRKIMVEEEGAEMRKKIKKLKETAAESLSCDGGVAHESLSRIADESEHLLERVRCMARGA train_WT_idx002246 train +nad+ O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MAERVLTRVHSLRERVDATLAAHRNEILLFLSRIESHGKGILKPHELLAEFDAIRQDDKNKLNEHAFEELLKSTQEAIVLPPWVALAIRLRPGVWEYIRVNVNALVVEELSVPEYLQFKEELVDGASNGNFVLELDFEPFTASFPKPTLTKSIGNGVEFLNRHLSAKMFHDKESMTPLLEFLRAHHYKGKTMMLNDRIQNSNTLQNVLRKAEEYLIMLPPETPYFEFEHKFQEIGLEKGWGDTAERVLEMVCMLLDLLEAPDSCTLEKFLGRIPMVFNVVILSPHGYFAQENVLGYPDTGGQVVYILDQVPALEREMLKRIKEQGLDIIPRILIVTRLLPDAVGTTCGQRIEKVYGAEHSHILRVPFRTEKGIVRKWISRFEVWPYMETFIEDVAKEISAELQAKPDLIIGNYSEGNLAASLLAHKLGVTQCTIAHALEKTKYPDSDIYWKKFDEKYHFSSQFTADLIAMNHTDFIITSTFQEIAGSKDTVGQYESHMAFTMPGLYRVVHGINVFDPKFNIVSPGADINLYFSYSETEKRLTAFHPEIDELLYSDVENDEHLCVLKDRTKPILFTMARLDRVKNLTGLVEWYAKNPRLRGLVNLVVVGGDRRKESKDLEEQAEMKKMYELIETHNLNGQFRWISSQMNRVRNGELYRYIADTKGAFVQPAFYEAFGLTVVEAMTCGLPTFATNHGGPAEIIVHGKSGFHIDPYHGEQAADLLADFFEKCKKDPSHWETISMGGLKRIEEKYTWQIYSESLLTLAAVYGFWKHVSKLDRLEIRRYLEMFYALKYRKMAEAVPLAAE train_WT_idx002249 train +mg2+ O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MAERVLTRVHSLRERVDATLAAHRNEILLFLSRIESHGKGILKPHELLAEFDAIRQDDKNKLNEHAFEELLKSTQEAIVLPPWVALAIRLRPGVWEYIRVNVNALVVEELSVPEYLQFKEELVDGASNGNFVLELDFEPFTASFPKPTLTKSIGNGVEFLNRHLSAKMFHDKESMTPLLEFLRAHHYKGKTMMLNDRIQNSNTLQNVLRKAEEYLIMLPPETPYFEFEHKFQEIGLEKGWGDTAERVLEMVCMLLDLLEAPDSCTLEKFLGRIPMVFNVVILSPHGYFAQENVLGYPDTGGQVVYILDQVPALEREMLKRIKEQGLDIIPRILIVTRLLPDAVGTTCGQRIEKVYGAEHSHILRVPFRTEKGIVRKWISRFEVWPYMETFIEDVAKEISAELQAKPDLIIGNYSEGNLAASLLAHKLGVTQCTIAHALEKTKYPDSDIYWKKFDEKYHFSSQFTADLIAMNHTDFIITSTFQEIAGSKDTVGQYESHMAFTMPGLYRVVHGINVFDPKFNIVSPGADINLYFSYSETEKRLTAFHPEIDELLYSDVENDEHLCVLKDRTKPILFTMARLDRVKNLTGLVEWYAKNPRLRGLVNLVVVGGDRRKESKDLEEQAEMKKMYELIETHNLNGQFRWISSQMNRVRNGELYRYIADTKGAFVQPAFYEAFGLTVVEAMTCGLPTFATNHGGPAEIIVHGKSGFHIDPYHGEQAADLLADFFEKCKKDPSHWETISMGGLKRIEEKYTWQIYSESLLTLAAVYGFWKHVSKLDRLEIRRYLEMFYALKYRKMAEAVPLAAE train_WT_idx002250 train +isocitrate OCC1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O MAERVLTRVHSLRERVDATLAAHRNEILLFLSRIESHGKGILKPHELLAEFDAIRQDDKNKLNEHAFEELLKSTQEAIVLPPWVALAIRLRPGVWEYIRVNVNALVVEELSVPEYLQFKEELVDGASNGNFVLELDFEPFTASFPKPTLTKSIGNGVEFLNRHLSAKMFHDKESMTPLLEFLRAHHYKGKTMMLNDRIQNSNTLQNVLRKAEEYLIMLPPETPYFEFEHKFQEIGLEKGWGDTAERVLEMVCMLLDLLEAPDSCTLEKFLGRIPMVFNVVILSPHGYFAQENVLGYPDTGGQVVYILDQVPALEREMLKRIKEQGLDIIPRILIVTRLLPDAVGTTCGQRIEKVYGAEHSHILRVPFRTEKGIVRKWISRFEVWPYMETFIEDVAKEISAELQAKPDLIIGNYSEGNLAASLLAHKLGVTQCTIAHALEKTKYPDSDIYWKKFDEKYHFSSQFTADLIAMNHTDFIITSTFQEIAGSKDTVGQYESHMAFTMPGLYRVVHGINVFDPKFNIVSPGADINLYFSYSETEKRLTAFHPEIDELLYSDVENDEHLCVLKDRTKPILFTMARLDRVKNLTGLVEWYAKNPRLRGLVNLVVVGGDRRKESKDLEEQAEMKKMYELIETHNLNGQFRWISSQMNRVRNGELYRYIADTKGAFVQPAFYEAFGLTVVEAMTCGLPTFATNHGGPAEIIVHGKSGFHIDPYHGEQAADLLADFFEKCKKDPSHWETISMGGLKRIEEKYTWQIYSESLLTLAAVYGFWKHVSKLDRLEIRRYLEMFYALKYRKMAEAVPLAAE train_WT_idx002251 train +d-apionate O=C(O)[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O MDSKIDSKTFRVVMLPWLAYSHISRFLVFAKRLTNHNFHIYICSSQTNMQYLKNNLTSQYSKSIQLIELNLPSSSELPLQYHTTHGLPPHLTKTLSDDYQKSGPDFETILIKLNPHLVIYDFNQLWAPEVASTLHIPSIQLLSGCVALYALDAHLYTKPLDENLAKFPFPEIYPKNRDIPKGGSKYIERFVDCMRRSCEIILVRSTMELEGKYIDYLSKTLGKKVLPVGPLVQEASLLQDDHIWIMKWLDKKEESSVVFVCFGSEYILSDNEIEDIAYGLELSQVSFVWAIRAKTSALNGFIDRVGDKGLVIDKWVPQANILSHSSTGGFISHCGWSSTMESIRYGVPIIAMPMQFDQPYNARLMETVGAGIEVGRDGEGRLKREEIAAVVRKVVVEDSGESIREKAKELGEIMKKNMEAEVDGIVIENLVKLCEMNN train_WT_idx002254 train +nadp+ O=c1c(-c2ccc(O)cc2)coc2cc(O)cc(O)c12 MKDTIVLYPNLGRGHLVSMVELGKLILTHHPSLSITILILTPPTTPSTTTTTLACDSNAQYIATVTATTPSITFHRVPLAALPFNTPFLPPHLLSLELTRHSTQNIAVALQTLAKASNLKAIVIDFMNFNDPKALTENLNNNVPTYFYYTSGASTLALLLYYPTIHPTLIEKKDTDQPLQIQIPGLSTITADDFPNECKDPLSYACQVFLQIAETMMGGAGIIVNTFEAIEEEAIRALSEDATVPPPLFCVGPVISAPYGEEDKGCLSWLNLQPSQSVVLLCFGSMGRFSRAQLKEIAIGLEKSEQRFLWVVRTELGGADDSAEELSLDELLPEGFLERTKEKGMVVRDWAPQAAILSHDSVGGFVTHCGWNSVLEAVCEGVPMVAWPLYAEQKMNRMVMVKEMKVALAVNENKDGFVSSTELGDRVRELMESDKGKEIRQRIFKMKMSAAEAMAEGGTSRASLDKLAKLWKQS train_WT_idx002255 train +nadp+ CC(O)=N[C@@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O MQTETIHNIPYVNSNLTSFIDYLEKHYIDQKIGAVISTVNPEIAFAAIKDRDYFDVLSSSNFILPDGIGVVMMSRLTNNRLQSRIAGYDVFKELLGVANKKKKRIFLYGAKKDVIKGVVSKISSEYPNIKIAGYSDGYVQDRTLVAKQIARANPDMVFVALGYPHQEKFIHNYRHLFPKAVSIGLGGSFDVFSGNVKRAPSWMIRLNLEWFYRLILNPWRWKRMLSIPKYALTVLKEEKNKKTFYPKPEKDHTKQI train_WT_idx002256 train +nadp+ OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O MKKTFKLILVLMLSLTLVFGLTAPIQAASDTAVSNVVNYSTDVIYQIVTDRFVDGNTSNNPTGDLYDPTHTSLKKYFGGDWQGIINKINDGYLTGMGVTAIWISQPVENIYAVLPDSTFGGSTSYHGYWARDFKRTNPYFGSFTDFQNLINTAHAHNIKVIIDFAPNHTSPASETDPTYAENGRLYDNGTLLGGYTNDTNGYFHHYGGTDFSSYEDGIYRNLFDLADLNQQNSTIDSYLKSAIKVWLDMGIDGIRLDAVKHMPFGWQKNFMDSILSYRPVFTFGEWFLGTNEIDVNNTYFANESGMSLLDFRFSQKVRQVFRDNTDTMYGLDSMIQSTASDYNFINDMVTFIDNHDMDRFYNGGSTRPVEQALAFTLTSRGVPAIYYGTEQYMTGNGDPYNRAMMTSFNTSTTAYNVIKKLAPLRKSNPAIAYGTTQQRWINNDVYIYERKFGNNVALVAINRNLSTSYNITGLYTALPAGTYTDVLGGLLNGNSISVASDGSVTPFTLSAGEVAVWQYVSSSNSPLIGHVGPTMTKAGQTITIDGRGFGTTSGQVLFGSTAGTIVSWDDTEVKVKVPSVTPGKYNISLKTSSGATSNTYNNINILTGNQICVRFVVNNASTVYGENVYLTGNVAELGNWDTSKAIGPMFNQVVYQYPTWYYDVSVPAGTTIQFKFIKKNGNTITWEGGSNHTYTVPSSSTGTVIVNWQQ train_WT_idx002257 train +nadp+ C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O MKKTFKLILVLMLSLTLVFGLTAPIQAASDTAVSNVVNYSTDVIYQIVTDRFVDGNTSNNPTGDLYDPTHTSLKKYFGGDWQGIINKINDGYLTGMGVTAIWISQPVENIYAVLPDSTFGGSTSYHGYWARDFKRTNPYFGSFTDFQNLINTAHAHNIKVIIDFAPNHTSPASETDPTYAENGRLYDNGTLLGGYTNDTNGYFHHYGGTDFSSYEDGIYRNLFDLADLNQQNSTIDSYLKSAIKVWLDMGIDGIRLDAVKHMPFGWQKNFMDSILSYRPVFTFGEWFLGTNEIDVNNTYFANESGMSLLDFRFSQKVRQVFRDNTDTMYGLDSMIQSTASDYNFINDMVTFIDNHDMDRFYNGGSTRPVEQALAFTLTSRGVPAIYYGTEQYMTGNGDPYNRAMMTSFNTSTTAYNVIKKLAPLRKSNPAIAYGTTQQRWINNDVYIYERKFGNNVALVAINRNLSTSYNITGLYTALPAGTYTDVLGGLLNGNSISVASDGSVTPFTLSAGEVAVWQYVSSSNSPLIGHVGPTMTKAGQTITIDGRGFGTTSGQVLFGSTAGTIVSWDDTEVKVKVPSVTPGKYNISLKTSSGATSNTYNNINILTGNQICVRFVVNNASTVYGENVYLTGNVAELGNWDTSKAIGPMFNQVVYQYPTWYYDVSVPAGTTIQFKFIKKNGNTITWEGGSNHTYTVPSSSTGTVIVNWQQ train_WT_idx002258 train +nadp+ OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO MKKTFKLILVLMLSLTLVFGLTAPIQAASDTAVSNVVNYSTDVIYQIVTDRFVDGNTSNNPTGDLYDPTHTSLKKYFGGDWQGIINKINDGYLTGMGVTAIWISQPVENIYAVLPDSTFGGSTSYHGYWARDFKRTNPYFGSFTDFQNLINTAHAHNIKVIIDFAPNHTSPASETDPTYAENGRLYDNGTLLGGYTNDTNGYFHHYGGTDFSSYEDGIYRNLFDLADLNQQNSTIDSYLKSAIKVWLDMGIDGIRLDAVKHMPFGWQKNFMDSILSYRPVFTFGEWFLGTNEIDVNNTYFANESGMSLLDFRFSQKVRQVFRDNTDTMYGLDSMIQSTASDYNFINDMVTFIDNHDMDRFYNGGSTRPVEQALAFTLTSRGVPAIYYGTEQYMTGNGDPYNRAMMTSFNTSTTAYNVIKKLAPLRKSNPAIAYGTTQQRWINNDVYIYERKFGNNVALVAINRNLSTSYNITGLYTALPAGTYTDVLGGLLNGNSISVASDGSVTPFTLSAGEVAVWQYVSSSNSPLIGHVGPTMTKAGQTITIDGRGFGTTSGQVLFGSTAGTIVSWDDTEVKVKVPSVTPGKYNISLKTSSGATSNTYNNINILTGNQICVRFVVNNASTVYGENVYLTGNVAELGNWDTSKAIGPMFNQVVYQYPTWYYDVSVPAGTTIQFKFIKKNGNTITWEGGSNHTYTVPSSSTGTVIVNWQQ train_WT_idx002259 train +6-phospho-d-gluconate OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO MKKTFKLILVLMLSLTLVFGLTAPIQAASDTAVSNVVNYSTDVIYQIVTDRFVDGNTSNNPTGDLYDPTHTSLKKYFGGDWQGIINKINDGYLTGMGVTAIWISQPVENIYAVLPDSTFGGSTSYHGYWARDFKRTNPYFGSFTDFQNLINTAHAHNIKVIIDFAPNHTSPASETDPTYAENGRLYDNGTLLGGYTNDTNGYFHHYGGTDFSSYEDGIYRNLFDLADLNQQNSTIDSYLKSAIKVWLDMGIDGIRLDAVKHMPFGWQKNFMDSILSYRPVFTFGEWFLGTNEIDVNNTYFANESGMSLLDFRFSQKVRQVFRDNTDTMYGLDSMIQSTASDYNFINDMVTFIDNHDMDRFYNGGSTRPVEQALAFTLTSRGVPAIYYGTEQYMTGNGDPYNRAMMTSFNTSTTAYNVIKKLAPLRKSNPAIAYGTTQQRWINNDVYIYERKFGNNVALVAINRNLSTSYNITGLYTALPAGTYTDVLGGLLNGNSISVASDGSVTPFTLSAGEVAVWQYVSSSNSPLIGHVGPTMTKAGQTITIDGRGFGTTSGQVLFGSTAGTIVSWDDTEVKVKVPSVTPGKYNISLKTSSGATSNTYNNINILTGNQICVRFVVNNASTVYGENVYLTGNVAELGNWDTSKAIGPMFNQVVYQYPTWYYDVSVPAGTTIQFKFIKKNGNTITWEGGSNHTYTVPSSSTGTVIVNWQQ train_WT_idx002260 train +6-phospho-d-gluconate OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO MKKTFKLILVLMLSLTLVFGLTAPIQAASDTAVSNVVNYSTDVIYQIVTDRFVDGNTSNNPTGDLYDPTHTSLKKYFGGDWQGIINKINDGYLTGMGVTAIWISQPVENIYAVLPDSTFGGSTSYHGYWARDFKRTNPYFGSFTDFQNLINTAHAHNIKVIIDFAPNHTSPASETDPTYAENGRLYDNGTLLGGYTNDTNGYFHHYGGTDFSSYEDGIYRNLFDLADLNQQNSTIDSYLKSAIKVWLDMGIDGIRLDAVKHMPFGWQKNFMDSILSYRPVFTFGEWFLGTNEIDVNNTYFANESGMSLLDFRFSQKVRQVFRDNTDTMYGLDSMIQSTASDYNFINDMVTFIDNHDMDRFYNGGSTRPVEQALAFTLTSRGVPAIYYGTEQYMTGNGDPYNRAMMTSFNTSTTAYNVIKKLAPLRKSNPAIAYGTTQQRWINNDVYIYERKFGNNVALVAINRNLSTSYNITGLYTALPAGTYTDVLGGLLNGNSISVASDGSVTPFTLSAGEVAVWQYVSSSNSPLIGHVGPTMTKAGQTITIDGRGFGTTSGQVLFGSTAGTIVSWDDTEVKVKVPSVTPGKYNISLKTSSGATSNTYNNINILTGNQICVRFVVNNASTVYGENVYLTGNVAELGNWDTSKAIGPMFNQVVYQYPTWYYDVSVPAGTTIQFKFIKKNGNTITWEGGSNHTYTVPSSSTGTVIVNWQQ train_WT_idx002261 train +6-phospho-d-gluconate OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O MKFGYFDDKNREYVIVTPRTPYPWINYLGTEDFFSIISHMAGGYCFYKDARLRRITRFRYNNVPTDAGGRYFYIREEDGDFWSPTWMPVRRDLSFFEARHGLGYTKIAGERNGLRATITFFVPRHFTGEVHHLVLQNRTERPRRIKLFSFIEFCLWNALDDMTNFQRNYSTGEVEIEGSVIYHKTEYRERRNHYAFYSVNHSIDGFDTDRESFMGLYNGFEAPQAVVEGNPRNSVASGWAPIASHYLELEIPPLGEKELIFILGYVENPEEEKWERPGVINKKRAKEMIERFKTGEDVERALKELKEYWDELLGRIQVETHDEKLNRMVNIWNQYQCMVTFNIARSASYFESGISRGIGFRDSNQDILGFVHMIPEKARQRILDLASIQFEDGSTYHQFQPLTKKGNNEIGGGFNDDPLWLILSTSAYIKETGDWSILNEEVPFDNDPDKKATLFEHLKRSFYFTVNNLGPHGLPLIGRADWNDCLNLNCFSKNPDESFQTTVNALDGRVAESVFIAGLFVLAGKEFVEICRRLGLEDEAKEAEKHVKKMIETTLEYGWDGEWFLRAYDAFGRKVGSKECEEGKIFIEPQGMCVMAGIGVENGYAKKALDSVKEHLDTPYGLVLQQPAYSRYYIELGEISSYPPGYKENAGIFCHNNPWVAIAETVIGRGDRAFEIYRKITPAYLEDISEIHRTEPYVYAQMVAGKDAPRHGEAKNSWLTGTAAWSFVAITQYILGVRPTYDGLMVDPCIPEDWDGFKITRRFRGATYEITVKNPHHVSKGVKEIIVDGKKIEGQVLPVFNDGKVHRVEVLMG train_WT_idx002262 train +nadp+ COc1ccc2c(c1)OC(O)C(=O)N2O MAASCGGRVVVFPFPFQGHFNPVMRLARALHARGVGITVFHTAGARAPDPADYPADYRFVPVPVEVAPELMASEDIAAIVTALNAACEAPFRDRLSALLSAADGEAGEAGGRVRCVLTDVSWDAVLSAARGLGVPALGVMTASAATFRVYMAYRTLVDKGYLPVREERKDDAVAELPPYRVKDLLRHETCDLEEFADLLGRVIAAARLSSGLIFHTFPFIEAGTLGEIRDDMSVPVYAVAPLNKLVPAATASLHGEVQADRGCLRWLDAQRARSVLYVSFGSMAAMDPHEFVELAWGLADAGRPFVWVVRPNLIRGFESGALPDGVEDRVRGRGVVVSWAPQEEVLAHPAVGGFFTHCGWNSTVEAVSEGVPMICHPRHGDQYGNARYVCHVWKVGTEVAGDQLERGEIKAAIDRLMGGSEEGEGIRKRMNELKIAADKGIDESAGSDLTNLVHLINSY train_WT_idx002263 train +nadp+ O=C1C(O)Oc2ccccc2N1O MAASCGGRVVVFPFPFQGHFNPVMRLARALHARGVGITVFHTAGARAPDPADYPADYRFVPVPVEVAPELMASEDIAAIVTALNAACEAPFRDRLSALLSAADGEAGEAGGRVRCVLTDVSWDAVLSAARGLGVPALGVMTASAATFRVYMAYRTLVDKGYLPVREERKDDAVAELPPYRVKDLLRHETCDLEEFADLLGRVIAAARLSSGLIFHTFPFIEAGTLGEIRDDMSVPVYAVAPLNKLVPAATASLHGEVQADRGCLRWLDAQRARSVLYVSFGSMAAMDPHEFVELAWGLADAGRPFVWVVRPNLIRGFESGALPDGVEDRVRGRGVVVSWAPQEEVLAHPAVGGFFTHCGWNSTVEAVSEGVPMICHPRHGDQYGNARYVCHVWKVGTEVAGDQLERGEIKAAIDRLMGGSEEGEGIRKRMNELKIAADKGIDESAGSDLTNLVHLINSY train_WT_idx002264 train +nad+ O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MAASCGGRVVVFPFPFQGHFNPVMRLARALHARGVGITVFHTAGARAPDPADYPADYRFVPVPVEVAPELMASEDIAAIVTALNAACEAPFRDRLSALLSAADGEAGEAGGRVRCVLTDVSWDAVLSAARGLGVPALGVMTASAATFRVYMAYRTLVDKGYLPVREERKDDAVAELPPYRVKDLLRHETCDLEEFADLLGRVIAAARLSSGLIFHTFPFIEAGTLGEIRDDMSVPVYAVAPLNKLVPAATASLHGEVQADRGCLRWLDAQRARSVLYVSFGSMAAMDPHEFVELAWGLADAGRPFVWVVRPNLIRGFESGALPDGVEDRVRGRGVVVSWAPQEEVLAHPAVGGFFTHCGWNSTVEAVSEGVPMICHPRHGDQYGNARYVCHVWKVGTEVAGDQLERGEIKAAIDRLMGGSEEGEGIRKRMNELKIAADKGIDESAGSDLTNLVHLINSY train_WT_idx002265 train +nadp+ O=C1C(O)Oc2ccccc2N1O MASSRTGAGAGGRVVVFPFPFQGHFNPVMRLARALHARGLAITVFHSGALDPADYPADYRFVPVTVEADPKLLASEDIAAIVTTLNASCDAPFRARLSALLAAEGRDSVRCVFTDVSWNAVLTASSDLGVPALGMMTASAASLRDYMAYRTLIDKGYLPVKEERKEDPVPELPPYLVKDLLRVDTSDLEEFAELLARTVTAARRASGLIFNTFPLIETDTLAEIHKALSVPVFAVAPLNKLVPTATASLHGVVQADRGCLQWLDTQQPGSVLYVSFGSMAAMDPHEFVELAWGLADSKRPFVWVVRPNLIRGFESGALPDGVEDEVRGRGIVVAWAPQEEVLAHPAVGGFLTHNGWNSTVEAISEGVPMVCCPRHGDQFGNMRYVCDVWKVGTELVGEQLERGQVKAAIDRLFGTKEGEEIKERMKEFKIAAAKGIGIGVDVDETASPRTDLTDLVDLIKSF train_WT_idx002267 train +6-phospho-d-gluconate CC(O)=N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O MGELKGRVTIPTDSNMKEEIKSIIDRWGADALRDCDGTKLSKDIVDLGVKLYSTYLTVRSDQKWASENKDELQQLYLMSEPVIAKSEKTEIKILAGYYSEQFEIDKVHDEKEWWEVIDRTTGEVVDPSKWNFNKESEILTVEETTPYHEYTVNFLVYMIWDPTQMYNHITNDWGDKPHEMPYDCRQAKTRVHVKEALKKWIDENPEVDVVRFTTFFYHFTLCFNEVAKEKFVDWFGYSSSVSPLALEQFEKEKGYKLRPEDIVDAGYYNSTFRVPTKQYKDFIDFQCKHVSKMAKELVDLCHENGKEAMMFLGDNWIGTEPYGKYFPSIGLDAVVGSVGNGTTMRMIADIPGVKYTEGRFLPYFFPDVFNETGDPVGEARENWLQARRAILRSPLDRIGYGGYLGLAVKFPEFVEQVEKICDEFREIHETIKGTKAYVAPFKICVLNCWGKLRSWQTQQVAHALWYKEIYSYAGIVECLSGMPVEVEFISFDDILENGIPEDTGVIINAGDAYTAWSGGEYWKNPKLVSMIRKWVHNGGGFIGVGEPTAIHYENKFFQLADVLGVDKEVGFSLSTRKYNELNPHHFITEEIGEKAIDFGEGMKGVYGKGDSYQVLRMDFGNCHCLKNNFRGDTTCAVNTYGKGRSVYFAGFPYTPENCRILLRAIYWAASKEDEMKKFYVTNIDTECAAFLEVGKMAVINNTQEEKITDAYINGVKVETLTLAPMEIRWLNINK train_WT_idx002268 train +6-phospho-d-gluconate CC(O)=N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O MTSTGRFTLPSEENFAEKTKELAELWGADAIRNSDGTHLDEAVLALGKKIYNAYFPTRAHNEWITLHMDETPQVYLLTDRILAESDTVDIPLMESFFAEQLKPNRDADPHKYWEVVDRTTGEVVDSANWTLDADEDTVHVSGVAAWHEYTVSFLAYIIWDPVEMYNHLTNDWGDKEHEIPFDIYHPATRKFVFDTFEQWLKDSPQTDVVRFTTFFYQFTLLFDEKRREKVVDWFGCACTVSPRALDDFEAKYGYRLRPEDFVDGGAYNSAWRVPRKAQRDWIDFLSGFVRENVKQLADMSHAAGKEAMMFLGDQWIGTEPYKDGFDELGLDAVVGSIGDGTTTRMIADIPGVKYTEGRFLPYFFPDTFYEGNDPSIEGLDNWRKARRAILRSPISRMGYGGYLSLAAKFPKFVDTVTHIANEFRDIHDRTGGVAAEGELNVAILNSWGKMRSWMAFTVAHALPNKQTYSYYGILESLSGMRVNVRFISFDDVLAHGIDSDIDVIINGGPVDTAFTGGDVWTNPKLVETVRAWVRGGGAFVGVGEPSSAPRFQTGRFFQLADVIGVDEERYQTLSVDKYFPPVVPDHFITADVPVDPAAREAWEQAGYRIPLSGCGGGQSIKPLGGIDFGEPVLNTYPVNENVTLLRADGGQVQLATNDYGKGRGVYISGLPYSAANARLLERVLFYASHNEDKYAAWSSSNPECEVAHFPEQGLYCVINNTDQPQKTTVTLADGTTEDFDLPDSGIAWREA train_WT_idx002269 train +6-phospho-d-gluconate O=C(O)[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O MPIFKKTLIVLSFIFLISILIYLNMYLFGTSTVGIYGVILITYLVIKLGLSFLYEPFKGKPHDYKVAAVIPSYNEDAESLLETLKSVLAQTYPLSEIYIVDDGSSNTDAIQLIEEYVNREVDICRNVIVHRSLVNKGKRHAQAWAFERSDADVFLTVDSDTYIYPNALEELLKSFNDETVYAATGHLNARNRQTNLLTRLTDIRYDNAFGVERAAQSLTGNILVCSGPLSIYRREVIIPNLERYKNQTFLGLPVSIGDDRCLTNYAIDLGRTVYQSTARCDTDVPFQLKSYLKQQNRWNKSFFRESIISVKKILSNPIVALWTIFEVVMFMMLIVAIGNLLFNQAIQLDLIKLFAFLSIIFIVALCRNVHYMVKHPASFLLSPLYGILHLFVLQPLKLYSLCTIKNTEWGTRKKVTIFK train_WT_idx002270 train +6-phospho-d-gluconate CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O MPIFKKTLIVLSFIFLISILIYLNMYLFGTSTVGIYGVILITYLVIKLGLSFLYEPFKGKPHDYKVAAVIPSYNEDAESLLETLKSVLAQTYPLSEIYIVDDGSSNTDAIQLIEEYVNREVDICRNVIVHRSLVNKGKRHAQAWAFERSDADVFLTVDSDTYIYPNALEELLKSFNDETVYAATGHLNARNRQTNLLTRLTDIRYDNAFGVERAAQSLTGNILVCSGPLSIYRREVIIPNLERYKNQTFLGLPVSIGDDRCLTNYAIDLGRTVYQSTARCDTDVPFQLKSYLKQQNRWNKSFFRESIISVKKILSNPIVALWTIFEVVMFMMLIVAIGNLLFNQAIQLDLIKLFAFLSIIFIVALCRNVHYMVKHPASFLLSPLYGILHLFVLQPLKLYSLCTIKNTEWGTRKKVTIFK train_WT_idx002271 train +6-phospho-d-gluconate CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O MSGQGKRLMVMAGGTGGHVFPGLAVAHHLMAQGWQVRWLGTADRMEADLVPKHGIEIDFIRISGLRGKGIKALIAAPLRIFNAWRQARAIMKAYKPDVVLGMGGYVSGPGGLAAWSLGIPVVLHEQNGIAGLTNKWLAKIATKVMQAFPGAFPNAEVVGNPVRTDVLALPLPQQRLAGREGPVRVLVVGGSQGARILNQTMPQVAAKLGDSVTIWHQSGKGSQQSVEQAYAEAGQPQHKVTEFIDDMAAAYAWADVVVCRSGALTVSEIAAAGLPALFVPFQHKDRQQYWNALPLEKAGAAKIIEQPQLSVDAVANTLAGWSRETLLTMAERARAASIPDATERVANEVSRVARA train_WT_idx002272 train +6-phospho-d-gluconate O=C[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@H](O)CO MTRPVTLSEPHFSQHTLNKYASLMAQGNGYLGLRASHEEDYTRQTRGMYLAGLYHRAGKGEINELVNLPDVVGMEIAINGEVFSLSHEAWQRELDFASGELRRNVVWRTSNGSGYTIASRRFVSADQLPLIALEITITPLDADASVLISTGIDATQTNHGRQHLDETQVRVFGQHLMQGSYTTQDGRSDVAISCCCKVSGDVQQCYTAKERRLLQHTSAQLHAGETMTLQKLVWIDWRDDRQAALDEWGSASLRQLEMCAQQSYDQLLAASTENWRQWWQKRRITVNGGEAHDQQALDYALYHLRIMTPAHDERSSIAAKGLTGEGYKGHVFWDTEVFLLPFHLFSDPTVARSLLRYRWHNLPGAQEKARRNGWQGALFPWESARSGEEETPEFAAINIRTGLRQKVASAQAEHHLVADIAWAVIQYWQTTGDESFIAHEGMALLLETAKFWISRAVRVNDRLEIHDVIGPDEYTEHVNNNAYTSYMARYNVQQALNIARQFGCSDDAFIHRAEMFLKELWMPEIQPDGVLPQDDSFMAKPAINLAKYKAAAGKQTILLDYSRAEVNEMQILKQADVVMLNYMLPEQFSAASCLANLQFYEPRTIHDSSLSKAIHGIVAARCGLLTQSYQFWREGTEIDLGADPHSCDDGIHAAATGAIWLGAIQGFAGVSVRDGELHLNPALPEQWQQLSFPLFWQGCELQVTLDAQRIAIRTSAPVSLRLNGQLITVAEESVFCLGDFILPFNGTATKHQEDE train_WT_idx002273 train +6-phospho-d-gluconate OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MTRPVTLSEPHFSQHTLNKYASLMAQGNGYLGLRASHEEDYTRQTRGMYLAGLYHRAGKGEINELVNLPDVVGMEIAINGEVFSLSHEAWQRELDFASGELRRNVVWRTSNGSGYTIASRRFVSADQLPLIALEITITPLDADASVLISTGIDATQTNHGRQHLDETQVRVFGQHLMQGSYTTQDGRSDVAISCCCKVSGDVQQCYTAKERRLLQHTSAQLHAGETMTLQKLVWIDWRDDRQAALDEWGSASLRQLEMCAQQSYDQLLAASTENWRQWWQKRRITVNGGEAHDQQALDYALYHLRIMTPAHDERSSIAAKGLTGEGYKGHVFWDTEVFLLPFHLFSDPTVARSLLRYRWHNLPGAQEKARRNGWQGALFPWESARSGEEETPEFAAINIRTGLRQKVASAQAEHHLVADIAWAVIQYWQTTGDESFIAHEGMALLLETAKFWISRAVRVNDRLEIHDVIGPDEYTEHVNNNAYTSYMARYNVQQALNIARQFGCSDDAFIHRAEMFLKELWMPEIQPDGVLPQDDSFMAKPAINLAKYKAAAGKQTILLDYSRAEVNEMQILKQADVVMLNYMLPEQFSAASCLANLQFYEPRTIHDSSLSKAIHGIVAARCGLLTQSYQFWREGTEIDLGADPHSCDDGIHAAATGAIWLGAIQGFAGVSVRDGELHLNPALPEQWQQLSFPLFWQGCELQVTLDAQRIAIRTSAPVSLRLNGQLITVAEESVFCLGDFILPFNGTATKHQEDE train_WT_idx002274 train +6-phospho-d-gluconate OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO MTRPVTLSEPHFSQHTLNKYASLMAQGNGYLGLRASHEEDYTRQTRGMYLAGLYHRAGKGEINELVNLPDVVGMEIAINGEVFSLSHEAWQRELDFASGELRRNVVWRTSNGSGYTIASRRFVSADQLPLIALEITITPLDADASVLISTGIDATQTNHGRQHLDETQVRVFGQHLMQGSYTTQDGRSDVAISCCCKVSGDVQQCYTAKERRLLQHTSAQLHAGETMTLQKLVWIDWRDDRQAALDEWGSASLRQLEMCAQQSYDQLLAASTENWRQWWQKRRITVNGGEAHDQQALDYALYHLRIMTPAHDERSSIAAKGLTGEGYKGHVFWDTEVFLLPFHLFSDPTVARSLLRYRWHNLPGAQEKARRNGWQGALFPWESARSGEEETPEFAAINIRTGLRQKVASAQAEHHLVADIAWAVIQYWQTTGDESFIAHEGMALLLETAKFWISRAVRVNDRLEIHDVIGPDEYTEHVNNNAYTSYMARYNVQQALNIARQFGCSDDAFIHRAEMFLKELWMPEIQPDGVLPQDDSFMAKPAINLAKYKAAAGKQTILLDYSRAEVNEMQILKQADVVMLNYMLPEQFSAASCLANLQFYEPRTIHDSSLSKAIHGIVAARCGLLTQSYQFWREGTEIDLGADPHSCDDGIHAAATGAIWLGAIQGFAGVSVRDGELHLNPALPEQWQQLSFPLFWQGCELQVTLDAQRIAIRTSAPVSLRLNGQLITVAEESVFCLGDFILPFNGTATKHQEDE train_WT_idx002275 train +6-phospho-d-gluconate OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O MTRPVTLSEPHFSQHTLNKYASLMAQGNGYLGLRASHEEDYTRQTRGMYLAGLYHRAGKGEINELVNLPDVVGMEIAINGEVFSLSHEAWQRELDFASGELRRNVVWRTSNGSGYTIASRRFVSADQLPLIALEITITPLDADASVLISTGIDATQTNHGRQHLDETQVRVFGQHLMQGSYTTQDGRSDVAISCCCKVSGDVQQCYTAKERRLLQHTSAQLHAGETMTLQKLVWIDWRDDRQAALDEWGSASLRQLEMCAQQSYDQLLAASTENWRQWWQKRRITVNGGEAHDQQALDYALYHLRIMTPAHDERSSIAAKGLTGEGYKGHVFWDTEVFLLPFHLFSDPTVARSLLRYRWHNLPGAQEKARRNGWQGALFPWESARSGEEETPEFAAINIRTGLRQKVASAQAEHHLVADIAWAVIQYWQTTGDESFIAHEGMALLLETAKFWISRAVRVNDRLEIHDVIGPDEYTEHVNNNAYTSYMARYNVQQALNIARQFGCSDDAFIHRAEMFLKELWMPEIQPDGVLPQDDSFMAKPAINLAKYKAAAGKQTILLDYSRAEVNEMQILKQADVVMLNYMLPEQFSAASCLANLQFYEPRTIHDSSLSKAIHGIVAARCGLLTQSYQFWREGTEIDLGADPHSCDDGIHAAATGAIWLGAIQGFAGVSVRDGELHLNPALPEQWQQLSFPLFWQGCELQVTLDAQRIAIRTSAPVSLRLNGQLITVAEESVFCLGDFILPFNGTATKHQEDE train_WT_idx002276 train +6-phospho-d-gluconate O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 MSNYHVAVLAFPFATHAGLLLGLVQRLANALPNVTFTFFNTSKSNSSLFTTPHDNNIKPFNISDGVPEGYVVGKGGIEALIGLFFKSAKENIQNAMAAAVEESGKKITCVMADAFMWFSGEIAEELSVGWIPLWTSAAGSLSVHVYTDLIRENVEAQGIAGREDEILTFIPGFAELRLGSLPSGVVSGDLESPFSVMLHKMGKTIGKATALPVNSFEELDPPIVEDLKSKFNNFLNVGPFNLTTPPPSANITDEYGCIAWLDKQEPGSVAYIGFGTVATPPPNELKAMAEALEESKTPFLWSLKDLFKSFFPEGFLERTSEYGKIVSWAPQVQVLSHGSVGVFINHCGWNSVLESIAAGVPVICRPFFGDHQLNAWMVEKVWKIGVKIEGGVFTKDGTMLALDLVLSKDKRNTELKQQIGMYKELALNAVGPSGSSAENFKKLVDIITSCN train_WT_idx002277 train +2-deoxy-6-phospho-d-gluconate O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSNYHVAVLAFPFATHAGLLLGLVQRLANALPNVTFTFFNTSKSNSSLFTTPHDNNIKPFNISDGVPEGYVVGKGGIEALIGLFFKSAKENIQNAMAAAVEESGKKITCVMADAFMWFSGEIAEELSVGWIPLWTSAAGSLSVHVYTDLIRENVEAQGIAGREDEILTFIPGFAELRLGSLPSGVVSGDLESPFSVMLHKMGKTIGKATALPVNSFEELDPPIVEDLKSKFNNFLNVGPFNLTTPPPSANITDEYGCIAWLDKQEPGSVAYIGFGTVATPPPNELKAMAEALEESKTPFLWSLKDLFKSFFPEGFLERTSEYGKIVSWAPQVQVLSHGSVGVFINHCGWNSVLESIAAGVPVICRPFFGDHQLNAWMVEKVWKIGVKIEGGVFTKDGTMLALDLVLSKDKRNTELKQQIGMYKELALNAVGPSGSSAENFKKLVDIITSCN train_WT_idx002279 train +2-deoxy-6-phospho-d-gluconate O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 MSNYHVAVLAFPFATHAGLLLGLVQRLANALPNVTFTFFNTSKSNSSLFTTPHDNNIKPFNISDGVPEGYVVGKGGIEALIGLFFKSAKENIQNAMAAAVEESGKKITCVMADAFMWFSGEIAEELSVGWIPLWTSAAGSLSVHVYTDLIRENVEAQGIAGREDEILTFIPGFAELRLGSLPSGVVSGDLESPFSVMLHKMGKTIGKATALPVNSFEELDPPIVEDLKSKFNNFLNVGPFNLTTPPPSANITDEYGCIAWLDKQEPGSVAYIGFGTVATPPPNELKAMAEALEESKTPFLWSLKDLFKSFFPEGFLERTSEYGKIVSWAPQVQVLSHGSVGVFINHCGWNSVLESIAAGVPVICRPFFGDHQLNAWMVEKVWKIGVKIEGGVFTKDGTMLALDLVLSKDKRNTELKQQIGMYKELALNAVGPSGSSAENFKKLVDIITSCN train_WT_idx002280 train +2-deoxy-6-phospho-d-gluconate O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO MLRGAGVLLHITSLPGGCFVGDLGPEAYKFADSLAYAEQTYWQTLPINHTVPEYENSPYSAVSSYAGDPVLISLELMKRDGLIDSVPQCPPAERADYIKAWEVKRKALEKALKRAGRLSDYRHFKDVTPWLDDYAYYMAMRERFGPWPVWPKEEPPPASLELYKFAQFVFWTQWERFKEYVNSLGIFLIGDLPFYPSLDSVDVWRNKKYFKVGEDGRPLYVAGVPPDYFSATGQLWGNPVYNWEALERDGFKWWVNRLKHAVTVFDYVRLDHFRGYVAYWEVPGGETTAVRGRWAPSPGRRLFEAAAAAVDLGRLIAEDLGYITPEVEALREELGLPGMRVLQFAWDGNPANPHKPHNHVKNAVVYTGTHDNNTAVGWYKEEATARARREFKKYSNCAGEVHWCFIKLAHMSVANVAIVPVQDLLGLGSEARMNRPGTVGGNWKWRLGAQPEPRVWKRLRDVTRTYGR train_WT_idx002281 train +d-glucose C[C@@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O MLIHEDNRYIVEKEYNLVTEPQNASLFTTGNGYMGVRGSLEEFGSTRIQGSFIRGFVDEIIEVIEPFCDNEYMKKYYFDEEKLKKFDKQISCINLVDFLLIRFRIGDEIFYPWEGEILSWERRLDTSQSIFQRSVTWKDKMGNITVFEFERFASYDEEHRYCMRAMAKPQNHFLPVEIISGIDTDVRTGGQRVLQFINNQILNNGLISCFQSGKRYGITCKIAVKNSFFMDGKLQHSIGEQQENLLLNKALMPGGGREYCVEKTIYLTTDRDCDPLFDTIDTVLLDVGTYDAYKEAHIREWSQFFSNFDIKILGDDRKDAQLRFATYHAVITGDRNNSIHSLSAKGLTGERYNQFVWWDCEIYQLPIFIHAFPEVAKHALIYRYDRLEEARENAKLEGCKGARYPFVSSLEGKEHVWIYARHPFLQVHITADIGFGIINYFINTLDYEFMELYGFEMLYEICRYWVSKVILKDGTYQLLGVTGTDEHHPYVDNDAYTNYIVQYVLQETILLDSQYSSTKVRDKIGITVNELKDIEQVSRLLYLPLEKSGLIPQFDGYFDLSRDLEVDGSGTGKNFQMKQAGLYHKSQVIKQPDVMLLFSYLNFEIKNSRYEENWDYYEKMCESSSSLTFPVHAICSADANRMLSFLNYFNETVNIDLLDIHHCAWQGVHAGCLSGAWYAIFRGLMGIVTRIDCIQINPKLIPFWQGVELSFIYQTKKIKATLNGNVFTLGSEDKKEISVYFQGKRYAFVDRLEVSF train_WT_idx002282 train +d-galactose OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O MNMSCKFEIVLLVSWWLLLVLVFGVESSMFSEFDRLDFPKHFIFGASSCAYQVEGAAFEDGRTLSTFDIAAHSGHLPGNGDITSDEYHKYKEDVELMVETGLDAYRFSISWSRLIPNGRGPVNPKGLEYYNNLVNALLTKGTQPHVTLLHSDLPQALRDEYGGLFISPKFIDDFVAYADVCFREFGDRVLHWTTFNEANFLAFGDENTPASALYLSAHHLLLAHASATRLYRENYQASQRGFIGINVYAYDFIPETNTEVDVIAAKRARDFFIGWFVQPLMNGEYPLTMRKNGGPRLPKFTPNETELLTGSYDFIGLNYYTAKTVKDDPVMLTVEPRNYYTDQGLISSYLGNIDPYQGHPFFNTPWGLHDVLQQFKQVYGNPPVYIHENGEVGDHDADYDKLINDIPRVEYLQGHIRAVLDAVRNGSNVKGYFVWSFLDMYELMYGTKFTFGLYYIDFNDPKLTRHPKLSQKWYSRFLKGEKASTKASIHTPNEAETHTYFY train_WT_idx002283 train +d-galactose COc1cc(C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O MNMSCKFEIVLLVSWWLLLVLVFGVESSMFSEFDRLDFPKHFIFGASSCAYQVEGAAFEDGRTLSTFDIAAHSGHLPGNGDITSDEYHKYKEDVELMVETGLDAYRFSISWSRLIPNGRGPVNPKGLEYYNNLVNALLTKGTQPHVTLLHSDLPQALRDEYGGLFISPKFIDDFVAYADVCFREFGDRVLHWTTFNEANFLAFGDENTPASALYLSAHHLLLAHASATRLYRENYQASQRGFIGINVYAYDFIPETNTEVDVIAAKRARDFFIGWFVQPLMNGEYPLTMRKNGGPRLPKFTPNETELLTGSYDFIGLNYYTAKTVKDDPVMLTVEPRNYYTDQGLISSYLGNIDPYQGHPFFNTPWGLHDVLQQFKQVYGNPPVYIHENGEVGDHDADYDKLINDIPRVEYLQGHIRAVLDAVRNGSNVKGYFVWSFLDMYELMYGTKFTFGLYYIDFNDPKLTRHPKLSQKWYSRFLKGEKASTKASIHTPNEAETHTYFY train_WT_idx002284 train +nadp+ COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O MNMSCKFEIVLLVSWWLLLVLVFGVESSMFSEFDRLDFPKHFIFGASSCAYQVEGAAFEDGRTLSTFDIAAHSGHLPGNGDITSDEYHKYKEDVELMVETGLDAYRFSISWSRLIPNGRGPVNPKGLEYYNNLVNALLTKGTQPHVTLLHSDLPQALRDEYGGLFISPKFIDDFVAYADVCFREFGDRVLHWTTFNEANFLAFGDENTPASALYLSAHHLLLAHASATRLYRENYQASQRGFIGINVYAYDFIPETNTEVDVIAAKRARDFFIGWFVQPLMNGEYPLTMRKNGGPRLPKFTPNETELLTGSYDFIGLNYYTAKTVKDDPVMLTVEPRNYYTDQGLISSYLGNIDPYQGHPFFNTPWGLHDVLQQFKQVYGNPPVYIHENGEVGDHDADYDKLINDIPRVEYLQGHIRAVLDAVRNGSNVKGYFVWSFLDMYELMYGTKFTFGLYYIDFNDPKLTRHPKLSQKWYSRFLKGEKASTKASIHTPNEAETHTYFY train_WT_idx002285 train +nadp+ OC[C@H]1O[C@@H]([O+]=c2cc3oc(-c4ccc(O)c(O)c4)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc-3c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O MNMSCKFEIVLLVSWWLLLVLVFGVESSMFSEFDRLDFPKHFIFGASSCAYQVEGAAFEDGRTLSTFDIAAHSGHLPGNGDITSDEYHKYKEDVELMVETGLDAYRFSISWSRLIPNGRGPVNPKGLEYYNNLVNALLTKGTQPHVTLLHSDLPQALRDEYGGLFISPKFIDDFVAYADVCFREFGDRVLHWTTFNEANFLAFGDENTPASALYLSAHHLLLAHASATRLYRENYQASQRGFIGINVYAYDFIPETNTEVDVIAAKRARDFFIGWFVQPLMNGEYPLTMRKNGGPRLPKFTPNETELLTGSYDFIGLNYYTAKTVKDDPVMLTVEPRNYYTDQGLISSYLGNIDPYQGHPFFNTPWGLHDVLQQFKQVYGNPPVYIHENGEVGDHDADYDKLINDIPRVEYLQGHIRAVLDAVRNGSNVKGYFVWSFLDMYELMYGTKFTFGLYYIDFNDPKLTRHPKLSQKWYSRFLKGEKASTKASIHTPNEAETHTYFY train_WT_idx002286 train +d-xylose O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1 MCPSFLVTLLLLQLSSLVVVLVVWAEQLPEFNVRRDDFPSNFVFGAGTSALQVEGAIAEDGKTPNIWDVDSHMGHMPDKSTTDIACDSYHRYKEDVKIMSDIGLEAYRFSIAWTRILPYGRGFINPKGVEYYNNLIDTLLEHGIQPHATIYHIDHPQILEDEYGGWLSPRMIEDFTTYADVCFREFGDRVSHWTTINEPNIISLGAYDSGQIPPHRCTPPGAYNCTAGNSSVEPYKAMHHFLLAHASAVQIYRTKYQAKQKGLIGLNVYGFWCAPQTNSRADIEATKRATAFYTGWAADPLVFGDYPIIMKENVGSRLPSFTKNESELVKGSFDFIGLNHYFVFYIQDDPEEITTPISLRNFDSDMRVKASVKPGDSGDPSGLKNLLRYFKDNYGNPPVYVHENGFGSPQNETLDDDMGRIRYISGYIGSMLEAIKNGSDTRGYFVWSFMDAFEILSGYQTRYGIVHVDFDDKSLKRQLKPSAQWYSNFIKKKNTTEDEISYSSQ train_WT_idx002287 train +d-xylose OC[C@H]1O[C@@H]([O+]=c2cc3oc(-c4ccc(O)c(O)c4)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc-3c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O MCPSFLVTLLLLQLSSLVVVLVVWAEQLPEFNVRRDDFPSNFVFGAGTSALQVEGAIAEDGKTPNIWDVDSHMGHMPDKSTTDIACDSYHRYKEDVKIMSDIGLEAYRFSIAWTRILPYGRGFINPKGVEYYNNLIDTLLEHGIQPHATIYHIDHPQILEDEYGGWLSPRMIEDFTTYADVCFREFGDRVSHWTTINEPNIISLGAYDSGQIPPHRCTPPGAYNCTAGNSSVEPYKAMHHFLLAHASAVQIYRTKYQAKQKGLIGLNVYGFWCAPQTNSRADIEATKRATAFYTGWAADPLVFGDYPIIMKENVGSRLPSFTKNESELVKGSFDFIGLNHYFVFYIQDDPEEITTPISLRNFDSDMRVKASVKPGDSGDPSGLKNLLRYFKDNYGNPPVYVHENGFGSPQNETLDDDMGRIRYISGYIGSMLEAIKNGSDTRGYFVWSFMDAFEILSGYQTRYGIVHVDFDDKSLKRQLKPSAQWYSNFIKKKNTTEDEISYSSQ train_WT_idx002288 train +d-glucose CC(O)=N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O MNKIQIPWEERPVGCTDVMWRYSQNPVIGRYHIPSSNSIFNSAVVPFKDGFAGVFRCDNKAVQMNIFTGFSKDGIHWDISHEPIQFKAGNTEMIESEYKYDPRVTWIEDRYWVTWCNGYHGPTIGIAYTFDFVDFFQCENAFLPFNRNGVLFPQKIDGKYAMLSRPSDNGHTPFGDIYISYSPDMKYWGEHRCVMKVTPFPESAWQCTKIGAGSVPFLTDEGWLLFYHGVITTCNGFRYAMGSAILDKDHPEKVLYRTREYLIGPAAPYELQGDVPNVVFPCAALQDGERVAVYYGAADTVVGMAFGYIQEIIDFTKRTSII train_WT_idx002289 train +d-glucose CC(O)=N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](N=C(C)O)C(O)O[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O MNKIQIPWEERPVGCTDVMWRYSQNPVIGRYHIPSSNSIFNSAVVPFKDGFAGVFRCDNKAVQMNIFTGFSKDGIHWDISHEPIQFKAGNTEMIESEYKYDPRVTWIEDRYWVTWCNGYHGPTIGIAYTFDFVDFFQCENAFLPFNRNGVLFPQKIDGKYAMLSRPSDNGHTPFGDIYISYSPDMKYWGEHRCVMKVTPFPESAWQCTKIGAGSVPFLTDEGWLLFYHGVITTCNGFRYAMGSAILDKDHPEKVLYRTREYLIGPAAPYELQGDVPNVVFPCAALQDGERVAVYYGAADTVVGMAFGYIQEIIDFTKRTSII train_WT_idx002290 train +d-glucose O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O MSAASPAPDDLATLMAPSADGMRYALYSPTAMPTAGGFLWNRRMMVQLTCRGYATAQFMQPEPAKYAHAPLLEARNFMMPEQPYYAHHPGRFFYLKDEDTGALYSVPHEPVRAPAETFEFSAGKHDVRWRVRHDGIVVELCVSLPTDDAVELWECRVHNQSGRTRRLSLYPYFPIGYMSWMHQSGGYSPELGGIVCRSVTPYQKVDDYFRQRDFKDCTFLLHEQPPVAWDAQQMAFEGEGGLHAPSAVQAEQLGNHDAHYENPAAALQYRLSLAPDAATVYRFAFGPAKDDAEIAALRARYLSAEGFAAAAQDYAQYLQAGRGCVQIATPDAALDNLVNHWLPRQVFYHGDVNRLTTDPQTRNYLQDHMGMAYLQPATARAALLHALSQQEPSGAMPDGILLVEGAELKYINQVPHTDHCVWLPIFLDAYLAETGDVAVLDAVVRTHDGQALSVAARLDAAMQWLLDARDARGLSFIAQGDWNDPMNMVGWRGVGVSGWLTVATAYALRLWSGICAANGRSAQATQFGQAVEEVNAAANRELWDGHWYARGITDDGVRFGIADDEEGRIYLNPQSWALLAGTADAEQRTALLAAVREQLHTPYGPVMLAPAYTHMRDDVGRLTQKWPGAAENGAVYNHAVAFYLYSLYQIGDADRAWEILRAMLPGPDMADALQRGHLPVSLPNYYRGAWHQYPRTAGRSSQLFNTGTVAWVYRCVLEGLFGLVGDGDALAVRPQLPSHWPQAQVTRQFRGAQFEVALTREPGRTQLEVQVDGVVSPDQRVHGIVAGRTYQLQVRLPG train_WT_idx002291 train +nadp+ O=C(O)[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CO MSAASPAPDDLATLMAPSADGMRYALYSPTAMPTAGGFLWNRRMMVQLTCRGYATAQFMQPEPAKYAHAPLLEARNFMMPEQPYYAHHPGRFFYLKDEDTGALYSVPHEPVRAPAETFEFSAGKHDVRWRVRHDGIVVELCVSLPTDDAVELWECRVHNQSGRTRRLSLYPYFPIGYMSWMHQSGGYSPELGGIVCRSVTPYQKVDDYFRQRDFKDCTFLLHEQPPVAWDAQQMAFEGEGGLHAPSAVQAEQLGNHDAHYENPAAALQYRLSLAPDAATVYRFAFGPAKDDAEIAALRARYLSAEGFAAAAQDYAQYLQAGRGCVQIATPDAALDNLVNHWLPRQVFYHGDVNRLTTDPQTRNYLQDHMGMAYLQPATARAALLHALSQQEPSGAMPDGILLVEGAELKYINQVPHTDHCVWLPIFLDAYLAETGDVAVLDAVVRTHDGQALSVAARLDAAMQWLLDARDARGLSFIAQGDWNDPMNMVGWRGVGVSGWLTVATAYALRLWSGICAANGRSAQATQFGQAVEEVNAAANRELWDGHWYARGITDDGVRFGIADDEEGRIYLNPQSWALLAGTADAEQRTALLAAVREQLHTPYGPVMLAPAYTHMRDDVGRLTQKWPGAAENGAVYNHAVAFYLYSLYQIGDADRAWEILRAMLPGPDMADALQRGHLPVSLPNYYRGAWHQYPRTAGRSSQLFNTGTVAWVYRCVLEGLFGLVGDGDALAVRPQLPSHWPQAQVTRQFRGAQFEVALTREPGRTQLEVQVDGVVSPDQRVHGIVAGRTYQLQVRLPG train_WT_idx002292 train +nadp+ CC[C@@]1(O)C[C@H](O)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC MQTQNAPETAENQQTDSELGRHLLTARGFHWIYGTSGDPYALTLRAESDDPALLTRRIREAGTPLWQSTTGAWVTGRHGVAAEALADPRLALRHADLPGPQRHVFSDAWSNPQLCHIIPLDRAFLHASDADHTRWARSASAVLGSAGGAPAEGVREHAGRVHREAADRTGDSFDLMADYSRPVATEAAAELLGVPAAQRERFAATCLALGVALDAALCPQPLAVTRRLTEAVEDVRALVGDLVEARRTQPGDDLLSAVLHAGSSAASAGQDALAVGVLTAVVGVEVTAGLINNTLESLLTRPVQWARLGENPELAAGAVEEALRFAPPVRLESRIAAEDLTLGGQDLPAGAQVVVHVGAANRDPEAFLAPDHFDLDRPAGQGQLSLSGPHTALFGAFARLQAETAVRTLRERRPVLAPAGAVLRRMRSPVLGAVLRFPLTTSA train_WT_idx002294 train +glucose 6-phosphate Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@@H]3C[C@H](O)[C@H](O)[C@H](C)O3)O2)c(=O)nc1O MKVLFTTFAAKSHMHAQVPLAWALQTAGHEVRIASQPDLAEDITRTGLTAVCVGEPLLLEEQMQRVNEGLGDDAEIMESQAEAGMDMTETRPEMLTWDHVLGVFTSMTAMAFQNSCPERMIDDVVAFAREWQPDLIVWDTLSFAGPVAAQVTGAAHARLLFGLDLLGRMRETFLDLQEERLPEQRDDPLREWLTWTLGRYGAEFEEEVAVGQWTVDPVPPSMRFPVKQPFVPLRYIPYNGQAVIPDWLHEPPKKRRVCLTLGVAHREVLDGDRASIGELVEALAELDVEVVATLNEKQLAGMELPDNVRAVDFVPLNALLPTCSAVIHHGGSGTFQTALAHGVPQLIVPDMVWDTIHKAKQLERFGAGLYLHDVDNYTAQDLRDHLLRLLEEPSFAENCARIRREMVGTPSPNDIVPLLEKLTAEHRRDRGARGTVRGEQ train_WT_idx002296 train +nadp+ OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O MALKNKVQLITYPDSLGGNLKTLNDVLEKYFSDVFGGVHILPPFPSSGDRGFAPITYSEIEPKFGTWYDIKKMAENFDILLDLMVNHVSRRSIYFQDFLKKGRKSEYADMFITLDKLWKDGKPVKGDIEKMFLRRTLPYSTFKIEETGEEEKVWTTFGKTDPSEQIDLDVNSHLVREFLLEVFKTFSNFGVKIVRLDAVGYVIKKIGTSCFFVEPEIYEFLDWAKGQAASYGIELLLEVHSQFEVQYKLAERGFLIYDFILPFTVLYTLINKSNEMLYHYLKNRPINQFTMLDCHDGIPVKPDLDGLIDTKKAKEVVDICVQRGANLSLIYGDKYKSEDGFDVHQINCTYYSALNCDDDAYLAARAIQFFTPGIPQVYYVGLLAGVNDFEAVKKTKEGREINRHNYGLKEIEESVQKNVVQRLLKLIRFRNEYEAFNGEFFIEDCRKDEIRLTWKKDDKRCSLFIDLKTYKTTIDYINENGEEVKYLV train_WT_idx002297 train +glucose 6-phosphate O=P([O-])([O-])[O-] MKQKITDYLDEIYGGTFTATHLQKLVTRLESAKRLITQRRKKHWDESDVVLITYADQFHSNDLKPLPTFNQFYHQWLQSIFSHVHLLPFYPWSSDDGFSVIDYHQVASEAGEWQDIQQLGECSHLMFDFVCNHMSAKSEWFKNYLQQHPGFEDFFIAVDPQTDLSAVTRPRALPLLTPFQMRDHSTRHLWTTFSDDQIDLNYRSPEVLLAMVDVLLCYLAKGAEYVRLDAVGFMWKEPGTSCIHLEKTHLIIKLLRSIIDNVAPGTVIITETNVPHKDNIAYFGAGDDEAHMVYQFSLPPLVLHAVQKQNVEALCAWAQNLTLPSSNTTWFNFLASHDGIGLNPLRGLLPESEILELVEALQQEGALVNWKNNPDGTRSPYEINVTYMDALSRRESSDEERCARFILAHAILLSFPGVPAIYIQSILGSRNDYAGVEKLGYNRAINRKKYHSKEITRELNDEATLRHAVYHELSRLITLRRSHNEFHPDNNFTIDTINSSVMRIPRSNADGNCLTGLFNVSKNIQHVNITNLHGRDLISEVDILGNEITLRPWQVMWIK train_WT_idx002299 train +nadp+ O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O MKQKITDYLDEIYGGTFTATHLQKLVTRLESAKRLITQRRKKHWDESDVVLITYADQFHSNDLKPLPTFNQFYHQWLQSIFSHVHLLPFYPWSSDDGFSVIDYHQVASEAGEWQDIQQLGECSHLMFDFVCNHMSAKSEWFKNYLQQHPGFEDFFIAVDPQTDLSAVTRPRALPLLTPFQMRDHSTRHLWTTFSDDQIDLNYRSPEVLLAMVDVLLCYLAKGAEYVRLDAVGFMWKEPGTSCIHLEKTHLIIKLLRSIIDNVAPGTVIITETNVPHKDNIAYFGAGDDEAHMVYQFSLPPLVLHAVQKQNVEALCAWAQNLTLPSSNTTWFNFLASHDGIGLNPLRGLLPESEILELVEALQQEGALVNWKNNPDGTRSPYEINVTYMDALSRRESSDEERCARFILAHAILLSFPGVPAIYIQSILGSRNDYAGVEKLGYNRAINRKKYHSKEITRELNDEATLRHAVYHELSRLITLRRSHNEFHPDNNFTIDTINSSVMRIPRSNADGNCLTGLFNVSKNIQHVNITNLHGRDLISEVDILGNEITLRPWQVMWIK train_WT_idx002300 train +nadp+ O=C([O-])[C@H](O)CO MKQKITDYLDEIYGGTFTATHLQKLVTRLESAKRLITQRRKKHWDESDVVLITYADQFHSNDLKPLPTFNQFYHQWLQSIFSHVHLLPFYPWSSDDGFSVIDYHQVASEAGEWQDIQQLGECSHLMFDFVCNHMSAKSEWFKNYLQQHPGFEDFFIAVDPQTDLSAVTRPRALPLLTPFQMRDHSTRHLWTTFSDDQIDLNYRSPEVLLAMVDVLLCYLAKGAEYVRLDAVGFMWKEPGTSCIHLEKTHLIIKLLRSIIDNVAPGTVIITETNVPHKDNIAYFGAGDDEAHMVYQFSLPPLVLHAVQKQNVEALCAWAQNLTLPSSNTTWFNFLASHDGIGLNPLRGLLPESEILELVEALQQEGALVNWKNNPDGTRSPYEINVTYMDALSRRESSDEERCARFILAHAILLSFPGVPAIYIQSILGSRNDYAGVEKLGYNRAINRKKYHSKEITRELNDEATLRHAVYHELSRLITLRRSHNEFHPDNNFTIDTINSSVMRIPRSNADGNCLTGLFNVSKNIQHVNITNLHGRDLISEVDILGNEITLRPWQVMWIK train_WT_idx002301 train +nadp+ O=C([O-])[C@@H](CO)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O MSSLTPELRQSILEHLGFLYGERAPAVLGRLEEICSGFPAQRREGGWSEKDALLITYGDQIHAEGEPPLQTLYDFLYERLRGVFSGVHLLPFYPSTSDDGFSVVDFQRVDPELGTWTDIRIIAQDFRLMADLVCNHVSASSPWFQGFLQDDPQYQGFFITVDPGTDLSTVFRPRALPLLTPFQTPSGEKLVWTTFSPDQTDLNYANPEVLLEVIEALLCYVRNGAGLIRLDAVGFIWKEIGTSCMHLEGAHRIVKLMRLVLDAVAPHVLLVSETNAPHRENISYFGNGHDEAQLVYQFPLPPLVMHTFRTGDASKLAGWAAGLTLPSERTTFFNFLASHDGIGVVPAGGILQPEEIAALVRQALEHGGRVNHKDTPDGPVPYELCLTLFDALSNPNSDEAEDLKIARFLAANVILLSLQGIPGVYIHSLFGSPSDHAGFEESGIPRRLNRHKFTKAELEERLADPASRAAKILAAYSHLLRVRSMHPAFHPNAPQRILPSTEVLRIVRGEGDQAVGCYINVTDRPQVVSRIGKNLITGQWFTGVLKPYQAAWIID train_WT_idx002303 train +nadp+ O=C([O-])[C@H](O)CO MSSLTPELRQSILEHLGFLYGERAPAVLGRLEEICSGFPAQRREGGWSEKDALLITYGDQIHAEGEPPLQTLYDFLYERLRGVFSGVHLLPFYPSTSDDGFSVVDFQRVDPELGTWTDIRIIAQDFRLMADLVCNHVSASSPWFQGFLQDDPQYQGFFITVDPGTDLSTVFRPRALPLLTPFQTPSGEKLVWTTFSPDQTDLNYANPEVLLEVIEALLCYVRNGAGLIRLDAVGFIWKEIGTSCMHLEGAHRIVKLMRLVLDAVAPHVLLVSETNAPHRENISYFGNGHDEAQLVYQFPLPPLVMHTFRTGDASKLAGWAAGLTLPSERTTFFNFLASHDGIGVVPAGGILQPEEIAALVRQALEHGGRVNHKDTPDGPVPYELCLTLFDALSNPNSDEAEDLKIARFLAANVILLSLQGIPGVYIHSLFGSPSDHAGFEESGIPRRLNRHKFTKAELEERLADPASRAAKILAAYSHLLRVRSMHPAFHPNAPQRILPSTEVLRIVRGEGDQAVGCYINVTDRPQVVSRIGKNLITGQWFTGVLKPYQAAWIID train_WT_idx002305 train +d-glucose 6-phosphate OCC(CO)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O MLLKNAVQLICYPDRIGNNLKDLYTVVDTHLSEAIGGLHILPFFPSNADGGFSPLTHKEVDPKVGTWDDIEAFTAKYDLCVDLTVNHISDESPEFTDFIANGFDSEYADLFVHVDKFGEISPDDMAKIHIRKEKEPFREVTLSDGTKTRVWCTFTEQQIDLNYESDLAYQLMESYIGFLTSKGVNLLRLDAFGYTTKRIGTSCFLVEPEVYQILDWVNQVALKHGAECLPEVHDHTSYQYAISRRNMHPYGFALPPLLLYSLLDANSTYLKNWLRMCPRNMVTVLDTHDGICIPDVEGVLPDEKIKVLIDNIDARSADPIMRRSAANIHSVGAIYQLTCTFYDALMQNDDAYIAARAIQFFTPGIPQVYYVGLLAGCNDHELMEQSGELRDINRHYYTLEEVEQDIQKPVVQRLLSLMKFRSNYPAFDGHFELNYSNNSSVAMAWRHGDYYCHLFVDLNFKTVKVTYTDVETGETRHLEC train_WT_idx002306 train +nadph OCC(O)CO MLLKNAVQLICYPDRIGNNLKDLYTVVDTHLSEAIGGLHILPFFPSNADGGFSPLTHKEVDPKVGTWDDIEAFTAKYDLCVDLTVNHISDESPEFTDFIANGFDSEYADLFVHVDKFGEISPDDMAKIHIRKEKEPFREVTLSDGTKTRVWCTFTEQQIDLNYESDLAYQLMESYIGFLTSKGVNLLRLDAFGYTTKRIGTSCFLVEPEVYQILDWVNQVALKHGAECLPEVHDHTSYQYAISRRNMHPYGFALPPLLLYSLLDANSTYLKNWLRMCPRNMVTVLDTHDGICIPDVEGVLPDEKIKVLIDNIDARSADPIMRRSAANIHSVGAIYQLTCTFYDALMQNDDAYIAARAIQFFTPGIPQVYYVGLLAGCNDHELMEQSGELRDINRHYYTLEEVEQDIQKPVVQRLLSLMKFRSNYPAFDGHFELNYSNNSSVAMAWRHGDYYCHLFVDLNFKTVKVTYTDVETGETRHLEC train_WT_idx002308 train +nadh OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O MLTPTQQVGLILQYLKTRILDIYTPEQRAGIEKSEDWRQFSRRMDTHFPKLMNELDSVYGNNEALLPMLEMLLAQAWQSYSQRNSSLKDIDIARENNPDWILSNKQVGGVCYVDLFAGDLKGLKDKIPYFQELGLTYLHLMPLFKCPEGKSDGGYAVSSYRDVNPALGTIGDLREVIAALHEAGISAVVDFIFNHTSNEHEWAQRCAAGDPLFDNFYYIFPDRRMPDQYDRTLREIFPDQHPGGFSQLEDGRWVWTTFNSFQWDLNYSNPWVFRAMAGEMLFLANLGVDILRMDAVAFIWKQMGTSCENLPQAHALIRAFNAVMRIAAPAVFFKSEAIVHPDQVVQYIGQDECQIGYNPLQMALLWNTLATREVNLLHQALTYRHNLPEHTAWVNYVRSHDDIGWTFADEDAAYLGISGYDHRQFLNRFFVNRFDGSFARGVPFQYNPSTGDCRVSGTAAALVGLAQDDPHAVDRIKLLYSIALSTGGLPLIYLGDEVGTLNDDDWSQDSNKSDDSRWAHRPRYNEALYAQRNDPSTAAGQIYQGLRHMIAVRQSNPRFDGGRLVTFNTNNKHIIGYIRNNALLAFGNFSEYPQTVTAHTLQAMPFKAHDLIGGKTVSLNQDLTLQPYQVMWLEIA train_WT_idx002309 train +nad+ N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2[nH]1 MSIEYSVIVPAYHEKLNIKPLTTRLFAGMSPEMAKKTELIFVDDNSQDGSVEEVDALAHQGYNVRIIVRTNERGLSSAVLKGFYEAKGQYLVCMDADLQHPPETVPKLFESLHDHAFTLGTRYAPGVGIDKDWPMYRRVISSTARMMARPLTIASDPMSGFFGLQKKYLENCNPRDINSQGFKIALELLAKLPLPRDPRVAIGEVPFTFGVRTEGESKLSGKVIIQYLQQLKELYVFKFGANNLILFITFWSILFFYVCYQLYHLVF train_WT_idx002310 train +nad+ O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MGSNAPPPPTPHVVLVPFPGQGHVAPLMQLARLLHARGARVTFVYTQYNYRRLLRAKGEAAVRPPATSSARFRIEVIDDGLSLSVPQNDVGGLVDSLRKNCLHPFRALLRRLGQEVEGQDAPPVTCVVGDVVMTFAAAAAREAGIPEVQFFTASACGLLGYLHYGELVERGLVPFRDASLLADDDYLDTPLEWVPGMSHMRLRDMPTFCRTTDPDDVMVSATLQQMESAAGSKALILNTLYELEKDVVDALAAFFPPIYTVGPLAEVIASSDSASAGLAAMDISIWQEDTRCLSWLDGKPAGSVVYVNFGSMAVMTAAQAREFALGLASCGSPFLWVKRPDVVEGEEVLLPEALLDEVARGRGLVVPWCPQAAVLKHAAVGLFVSHCGWNSLLEATAAGQPVLAWPCHGEQTTNCRQLCEVWGNGAQLPREVESGAVARLVREMMVGDLGKEKRAKAAEWKAAAEAAARKGGASWRNVERVVNDLLLVGGKQ train_WT_idx002311 train +nad+ CC(C)=CCC/C(C)=C/CO MGSNAPPPPTPHVVLVPFPGQGHVAPLMQLARLLHARGARVTFVYTQYNYRRLLRAKGEAAVRPPATSSARFRIEVIDDGLSLSVPQNDVGGLVDSLRKNCLHPFRALLRRLGQEVEGQDAPPVTCVVGDVVMTFAAAAAREAGIPEVQFFTASACGLLGYLHYGELVERGLVPFRDASLLADDDYLDTPLEWVPGMSHMRLRDMPTFCRTTDPDDVMVSATLQQMESAAGSKALILNTLYELEKDVVDALAAFFPPIYTVGPLAEVIASSDSASAGLAAMDISIWQEDTRCLSWLDGKPAGSVVYVNFGSMAVMTAAQAREFALGLASCGSPFLWVKRPDVVEGEEVLLPEALLDEVARGRGLVVPWCPQAAVLKHAAVGLFVSHCGWNSLLEATAAGQPVLAWPCHGEQTTNCRQLCEVWGNGAQLPREVESGAVARLVREMMVGDLGKEKRAKAAEWKAAAEAAARKGGASWRNVERVVNDLLLVGGKQ train_WT_idx002312 train +nad+ CC(C)=CCCC(C)CCO MGSNAPPPPTPHVVLVPFPGQGHVAPLMQLARLLHARGARVTFVYTQYNYRRLLRAKGEAAVRPPATSSARFRIEVIDDGLSLSVPQNDVGGLVDSLRKNCLHPFRALLRRLGQEVEGQDAPPVTCVVGDVVMTFAAAAAREAGIPEVQFFTASACGLLGYLHYGELVERGLVPFRDASLLADDDYLDTPLEWVPGMSHMRLRDMPTFCRTTDPDDVMVSATLQQMESAAGSKALILNTLYELEKDVVDALAAFFPPIYTVGPLAEVIASSDSASAGLAAMDISIWQEDTRCLSWLDGKPAGSVVYVNFGSMAVMTAAQAREFALGLASCGSPFLWVKRPDVVEGEEVLLPEALLDEVARGRGLVVPWCPQAAVLKHAAVGLFVSHCGWNSLLEATAAGQPVLAWPCHGEQTTNCRQLCEVWGNGAQLPREVESGAVARLVREMMVGDLGKEKRAKAAEWKAAAEAAARKGGASWRNVERVVNDLLLVGGKQ train_WT_idx002313 train +nad+ CC(C)=CCC/C(C)=C\CO MGSNAPPPPTPHVVLVPFPGQGHVAPLMQLARLLHARGARVTFVYTQYNYRRLLRAKGEAAVRPPATSSARFRIEVIDDGLSLSVPQNDVGGLVDSLRKNCLHPFRALLRRLGQEVEGQDAPPVTCVVGDVVMTFAAAAAREAGIPEVQFFTASACGLLGYLHYGELVERGLVPFRDASLLADDDYLDTPLEWVPGMSHMRLRDMPTFCRTTDPDDVMVSATLQQMESAAGSKALILNTLYELEKDVVDALAAFFPPIYTVGPLAEVIASSDSASAGLAAMDISIWQEDTRCLSWLDGKPAGSVVYVNFGSMAVMTAAQAREFALGLASCGSPFLWVKRPDVVEGEEVLLPEALLDEVARGRGLVVPWCPQAAVLKHAAVGLFVSHCGWNSLLEATAAGQPVLAWPCHGEQTTNCRQLCEVWGNGAQLPREVESGAVARLVREMMVGDLGKEKRAKAAEWKAAAEAAARKGGASWRNVERVVNDLLLVGGKQ train_WT_idx002314 train +nadp+ CC/C=C\CCO MGSNAPPPPTPHVVLVPFPGQGHVAPLMQLARLLHARGARVTFVYTQYNYRRLLRAKGEAAVRPPATSSARFRIEVIDDGLSLSVPQNDVGGLVDSLRKNCLHPFRALLRRLGQEVEGQDAPPVTCVVGDVVMTFAAAAAREAGIPEVQFFTASACGLLGYLHYGELVERGLVPFRDASLLADDDYLDTPLEWVPGMSHMRLRDMPTFCRTTDPDDVMVSATLQQMESAAGSKALILNTLYELEKDVVDALAAFFPPIYTVGPLAEVIASSDSASAGLAAMDISIWQEDTRCLSWLDGKPAGSVVYVNFGSMAVMTAAQAREFALGLASCGSPFLWVKRPDVVEGEEVLLPEALLDEVARGRGLVVPWCPQAAVLKHAAVGLFVSHCGWNSLLEATAAGQPVLAWPCHGEQTTNCRQLCEVWGNGAQLPREVESGAVARLVREMMVGDLGKEKRAKAAEWKAAAEAAARKGGASWRNVERVVNDLLLVGGKQ train_WT_idx002315 train +nadp+ OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O MENGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYGEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMYEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGMSTVPEVIVARHCGLRVFGFSLITNKVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLPDKAS train_WT_idx002316 train +nadp+ Oc1ncnc2[nH]cnc12 MENGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYGEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMYEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGMSTVPEVIVARHCGLRVFGFSLITNKVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLPDKAS train_WT_idx002317 train +nadp+ O=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O MKPYQRQFIEFALNKQVLKFGEFTLKSGRKSPYFFNAGLFNTGRDLALLGRFYAEALVDSGIEFDLLFGPAYKGIPIATTTAVALAEHHDKDLPYCFNRKEAKDHGEGGSLVGSALQGRVMLVDDVITAGTAIRESMEIIQAHGATLAGVLISLDRQERGRGEISAIQEVERDYGCKVISIITLKDLIAYLEEKPDMAEHLAAVRAYREEFGV train_WT_idx002318 train +3alpha-hydroxy-5beta-pregnane-20-one O=C(O)CP(=O)(O)O MKPYQRQFIEFALNKQVLKFGEFTLKSGRKSPYFFNAGLFNTGRDLALLGRFYAEALVDSGIEFDLLFGPAYKGIPIATTTAVALAEHHDKDLPYCFNRKEAKDHGEGGSLVGSALQGRVMLVDDVITAGTAIRESMEIIQAHGATLAGVLISLDRQERGRGEISAIQEVERDYGCKVISIITLKDLIAYLEEKPDMAEHLAAVRAYREEFGV train_WT_idx002320 train +3alpha,12alpha-dihydroxy-5beta-cholanate Nc1ccccc1C(=O)[O-] MSEATLLSYTKKLLASPPQLSSTDLHDALLVILSLLQKCDTNSDESLSIYTKVSSFLTALRVTKLDHKAEYIAEAAKAVLRHSDLVDLPLPKKDELHPEDGPVILDIVGTGGDGQNTFNVSTSAAIVASGIQGLKICKHGGKASTSNSGAGDLIGTLGCDMFKVNSSTVPKLWPDNTFMFLLAPFFHHGMGHVSKIRKFLGIPTVFNVLGPLLHPVSHVNKRILGVYSKELAPEYAKAAALVYPGSETFIVWGHVGLDEVSPIGKTTVWHIDPTSSELKLKTFQLEPSMFGLEEHELSKCASYGPKENARILKEEVLSGKYHLGDNNPIYDYILMNTAVLYCLSQGHQNWKEGIIKAEESIHSGNALRSLEHFIDSVSSL train_WT_idx002321 train +benzene dihydrodiol O=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O MSEKYIVTWDMLQIHARKLASRLMPSEQWKGIIAVSRGGLVPGALLARELGIRHVDTVCISSYDHDNQRELKVLKRAEGDGEGFIVIDDLVDTGGTAVAIREMYPKAHFVTIFAKPAGRPLVDDYVVDIPQDTWIEQPWDMGVVFVPPISGR train_WT_idx002323 train +nadph Oc1ncnc2[nH]cnc12 MKFELDTTDGRARRGRLVFDRGVVETPCFMPVGTYGTVKGMTPEEVEATGAQIILGNTFHLWLRPGQEIMKLHGDLHDFMQWKGPILTDSGGFQVFSLGDIRKITEQGVHFRNPINGDPIFLDPEKSMEIQYDLGSDIVMIFDECTPYPADWDYAKRSMEMSLRWAKRSRERFDSLGNKNALFGIIQGSVYEDLRDISVKGLVDIGFDGYAVGGLAVGEPKADMHRILEHVCPQIPADKPRYLMGVGKPEDLVEGVRRGIDMFDCVMPTRNARNGHLFVTDGVVKIRNAKYKSDTGPLDPECDCYTCRNYSRAYLHHLDRCNEILGARLNTIHNLRYYQRLMAGLRKAIEEGKLESFVTDFYQRQGREVPPLNVD train_WT_idx002324 train +nadph Oc1nc(O)c2nc[nH]c2n1 MKFELDTTDGRARRGRLVFDRGVVETPCFMPVGTYGTVKGMTPEEVEATGAQIILGNTFHLWLRPGQEIMKLHGDLHDFMQWKGPILTDSGGFQVFSLGDIRKITEQGVHFRNPINGDPIFLDPEKSMEIQYDLGSDIVMIFDECTPYPADWDYAKRSMEMSLRWAKRSRERFDSLGNKNALFGIIQGSVYEDLRDISVKGLVDIGFDGYAVGGLAVGEPKADMHRILEHVCPQIPADKPRYLMGVGKPEDLVEGVRRGIDMFDCVMPTRNARNGHLFVTDGVVKIRNAKYKSDTGPLDPECDCYTCRNYSRAYLHHLDRCNEILGARLNTIHNLRYYQRLMAGLRKAIEEGKLESFVTDFYQRQGREVPPLNVD train_WT_idx002325 train +nadph N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MHLTPHWIPLVASLGLLAGGSFASAAEEAFDLWNECAKACVLDLKDGVRSSRMSVDPAIADTNGQGVLHYSMVLEGGNDALKLAIDNALSITSDGLTIRLEGGVEPNKPVRYSYTRQARGSWSLNWLVPIGHEKPSNIKVFIHELNAGNQLSHMSPIYTIEMGDELLAKLARDATFFVRAHESNEMQPTLAISHAGVSVVMAQAQPRREKRWSEWASGKVLCLLDPLDGVYNYLAQQRCNLDDTWEGKIYRVLAGNPAKHDLDIKPTVISHRLHFPEGGSLAALTAHQACHLPLETFTRHRQPRGWEQLEQCGYPVQRLVALYLAARLSWNQVDQVIRNALASPGSGGDLGEAIREQPEQARLALTLAAAESERFVRQGTGNDEAGAASADVVSLTCPVAAGECAGPADSGDALLERNYPTGAEFLGDGGDISFSTRGTQNWTVERLLQAHRQLEERGYVFVGYHGTFLEAAQSIVFGGVRARSQDLDAIWRGFYIAGDPALAYGYAQDQEPDARGRIRNGALLRVYVPRSSLPGFYRTGLTLAAPEAAGEVERLIGHPLPLRLDAITGPEEEGGRLETILGWPLAERTVVIPSAIPTDPRNVGGDLDPSSIPDKEQAISALPDYASQPGKPPREDLK train_WT_idx002326 train +dimethylglyoxal O=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O MPSPMEDIEEILITEEQLKAKVKELGEMITRDYEGKDLVLIGVLKGAIMFMSDLSRAIDLPLSIDFMAVSSYGSSTKSSGIVKIIKDHDIDIEGKDVLIVEDIIDSGLTLAYLRETLLGRKPRSLKICTILDKPERREADVKVDYCGFKIPDKFVVGYGLDYAEKYRNLPFIGVLKPELYK train_WT_idx002328 train +camphorquinone N=c1nc(O)c2nc[nH]c2[nH]1 MPSPMEDIEEILITEEQLKAKVKELGEMITRDYEGKDLVLIGVLKGAIMFMSDLSRAIDLPLSIDFMAVSSYGSSTKSSGIVKIIKDHDIDIEGKDVLIVEDIIDSGLTLAYLRETLLGRKPRSLKICTILDKPERREADVKVDYCGFKIPDKFVVGYGLDYAEKYRNLPFIGVLKPELYK train_WT_idx002329 train +m-nitrobenzaldehyde Oc1ncnc2[nH]cnc12 MATRSPGVVISDDEPGYDLDLFCIPNHYAEDLERVFIPHGLIMDRTERLARDVMKEMGGHHIVALCVLKGGYKFFADLLDYIKALNRNSDRSIPMTVDFIRLKSYCNDQSTGDIKVIGGDDLSTLTGKNVLIVEDIIDTGKTMQTLLSLVRQYNPKMVKVASLLVKRTPRSVGYKPDFVGFEIPDKFVVGYALDYNEYFRDLNHVCVISETGKAKYKA train_WT_idx002330 train +5alpha-androstane-3alpha-ol-17-one N=c1nc(O)c2nc[nH]c2[nH]1 MATRSPGVVISDDEPGYDLDLFCIPNHYAEDLERVFIPHGLIMDRTERLARDVMKEMGGHHIVALCVLKGGYKFFADLLDYIKALNRNSDRSIPMTVDFIRLKSYCNDQSTGDIKVIGGDDLSTLTGKNVLIVEDIIDTGKTMQTLLSLVRQYNPKMVKVASLLVKRTPRSVGYKPDFVGFEIPDKFVVGYALDYNEYFRDLNHVCVISETGKAKYKA train_WT_idx002331 train +estradiol-17beta O=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O MATRSPGVVISDDEPGYDLDLFCIPNHYAEDLERVFIPHGLIMDRTERLARDVMKEMGGHHIVALCVLKGGYKFFADLLDYIKALNRNSDRSIPMTVDFIRLKSYCNDQSTGDIKVIGGDDLSTLTGKNVLIVEDIIDTGKTMQTLLSLVRQYNPKMVKVASLLVKRTPRSVGYKPDFVGFEIPDKFVVGYALDYNEYFRDLNHVCVISETGKAKYKA train_WT_idx002332 train +5alpha-androstane-3alpha,17beta-diol O=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O MPREYEFAEKILFTEEEIRTRIMEVAKRIADDYKGKGLRPYVNPLVLISVLKGSFMFTADLCRALSDFNVPVRMEFICVSSYGEGVTSSGQVRMLLDTRHSIEGHHVLIVEDIVDTALTLNYLYHMYFTRRPASLKTVVLLDKREGRRVPFSADYVVANIPNAFVIGYGLDYDDTYRELRDIVVLRPEVYAEREAARQKKQRAIGSADTDRDAKREFHSKY train_WT_idx002333 train +nad+ CC(C)=CCOP(=O)(O)OP(=O)(O)O MSSSKSIDLKSKFLKVYDTLKSDLINDPAFEFDDDSRQWIQKMLDYNVPGGKLNRGLSVVDSYQLLKGGELSDDEIFLSSALGWCIEWLQAYFLVLDDIMDESHTRRGQPCWFRLPKVGMIAANDGILLRNHVPRILKKHFRGKPYYVDLVDLFNEVEFQTASGQMIDLITTLVGEKDLSKYSLSIHRRIVQYKTAYYSFYLPVACALLMFGEDLDKHVEVKNVLVEMGTYFQVQDDYLDCFGAPEVIGKIGTDIEDFKCSWLVVKALELANEEQKKTLHENYGKKDPASVAKVKEVYHTLNLQAVFEDYEATSYKKLITSIENHPSKAVQAVLKSFLGKIYKRQK train_WT_idx002335 train +9alpha,11beta-prostaglandin f2 CC(C)=CCOP(=O)(O)OP(=O)(O)O MSIDLKSRFLQVYDSLKSDLIHDPAFEFDDDSRNWVERMLDYNVPGGKLNRGLSVVDSYKLLKQEELTEDEVFLACALGWCIEWLQAYFLVLDDIMDESHTRRGQPCWFRLPKVGMIAVNDGVVLRNHIPRILKKHFRGKAYYADLLDLFNEVEFQTASGQMIDLITTLFGQKELSKYSLSTHQRIVKFKTAYYSFYLPVACALLMFGENLDDHVQVKDVLVEMGTYFQVQDDYLDCFGSPEVIGKIGTDIEDFKCSWLVVKALELADEQQKKLLNENYGRKDPASVAKVKELYHTLNLQGVFEDYENKSHEKIIKSIETHPSKAVQEVLKSFLGKIFKRQK train_WT_idx002336 train +nadh C=C(C)CCOP(=O)(O)OP(=O)(O)O MSIDLKSRFLQVYDSLKSDLIHDPAFEFDDDSRNWVERMLDYNVPGGKLNRGLSVVDSYKLLKQEELTEDEVFLACALGWCIEWLQAYFLVLDDIMDESHTRRGQPCWFRLPKVGMIAVNDGVVLRNHIPRILKKHFRGKAYYADLLDLFNEVEFQTASGQMIDLITTLFGQKELSKYSLSTHQRIVKFKTAYYSFYLPVACALLMFGENLDDHVQVKDVLVEMGTYFQVQDDYLDCFGSPEVIGKIGTDIEDFKCSWLVVKALELADEQQKKLLNENYGRKDPASVAKVKELYHTLNLQGVFEDYENKSHEKIIKSIETHPSKAVQEVLKSFLGKIFKRQK train_WT_idx002337 train +isatin CC(C)=CCC/C(C)=C/COP(=O)(O)OP(=O)(O)O MSIDLKSRFLQVYDSLKSDLIHDPAFEFDDDSRNWVERMLDYNVPGGKLNRGLSVVDSYKLLKQEELTEDEVFLACALGWCIEWLQAYFLVLDDIMDESHTRRGQPCWFRLPKVGMIAVNDGVVLRNHIPRILKKHFRGKAYYADLLDLFNEVEFQTASGQMIDLITTLFGQKELSKYSLSTHQRIVKFKTAYYSFYLPVACALLMFGENLDDHVQVKDVLVEMGTYFQVQDDYLDCFGSPEVIGKIGTDIEDFKCSWLVVKALELADEQQKKLLNENYGRKDPASVAKVKELYHTLNLQGVFEDYENKSHEKIIKSIETHPSKAVQEVLKSFLGKIFKRQK train_WT_idx002339 train +4-chlorobenzaldehyde C=C(C)CCOP(=O)(O)OP(=O)(O)O MEAKIDELINNDPVWSSQNESLISKPYNHILLKPGKNFRLNLIVQINRVMNLPKDQLAIVSQIVELLHNSSLLIDDIEDNAPLRRGQTTSHLIFGVPSTINTANYMYFRAMQLVSQLTTKEPLYHNLITIFNEELINLHRGQGLDIYWRDFLPEIIPTQEMYLNMVMNKTGGLFRLTLRLMEALSPSSHHGHSLVPFINLLGIIYQIRDDYLNLKDFQMSSEKGFAEDITEGKLSFPIVHALNFTKTKGQTEQHNEILRILLLRTSDKDIKLKLIQILEFDTNSLAYTKNFINQLVNMIKNDNENKYLPDLASHSDTATNLHDELLYIIDHLSEL train_WT_idx002340 train +4-chlorobenzaldehyde N=C(N)NCCCCN MERAFIEWYPRGYGVAFKIKKKIYEKLSKYQKIEVYETEGFGRLLALDGTVQLVTLGERSYHEPLVHPAMLAHPKPKRVLVIGGGDGGTVREVLQHDVDEVIMVEIDEDVIMVSKDLIKIDNGLLEAMLNGKHEKAKLTIGDGFEFIKNNRGFDVIIADSTDPVGPAKVLFSEEFYRYVYDALNNPGIYVTQAGSVYLFTDELISAYKEMKKVFDRVYYYSFPVIGYASPWAFLVGVKGDIDFTKIDRERAKKLQLEYYDPLMHETLFQMPKYIRETLQRL train_WT_idx002341 train +5beta-androstane-3alpha,17beta-diol N=C(N)NCCCCN MDYGMYFFEHVTPYETLVRRMERVIASGKTPFQDYFLFESKGFGKVLILDKDVQSTERDEYIYHETLVHPAMLTHPEPKRVLIVGGGEGATLREVLKHPTVEKAVMVDIDGELVEVAKRHMPEWHQGAFDDPRAVLVIDDARAYLERTEERYDVVIIDLTDPVGEDNPARLLYTVEFYRLVKAHLNPGGVMGMQAGMILLTHHRVHPVVHRTVREAFRYVRSYKNHIPGFFLNFGFLLASDAFDPAAFSEGVIEARIRERNLALRHLTAPYLEAMFVLPKDLLEALEKETMVSTDQNPFYVTPEGEARQAPYKG train_WT_idx002342 train +17alpha,20alpha-dihydroxypregn-4-en-3-one N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 MKIYTKNGDKGQTRIIGKQILYKNDPRVAAYGEVDELNSWVGYTKSLINSHTQVLSNELEEIQQLLFDCGHDLATPADDERHSFKFKQEQPTVWLEEKIDNYTQVVPAVKKFILPGGTQLASALHVARTITRRAERQIVQLMREEQINQDVLIFINRLSDYFFAAARYANYLEQQPDMLYRNSKDVFR train_WT_idx002346 train +20alpha-hydroxy-4-pregnen-3-one O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O MKIYTKNGDKGQTRIIGKQILYKNDPRVAAYGEVDELNSWVGYTKSLINSHTQVLSNELEEIQQLLFDCGHDLATPADDERHSFKFKQEQPTVWLEEKIDNYTQVVPAVKKFILPGGTQLASALHVARTITRRAERQIVQLMREEQINQDVLIFINRLSDYFFAAARYANYLEQQPDMLYRNSKDVFR train_WT_idx002347 train +4-androsten-3alpha-ol-17-one N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1 MKIYTKNGDKGQTRIIGKQILYKNDPRVAAYGEVDELNSWVGYTKSLINSHTQVLSNELEEIQQLLFDCGHDLATPADDERHSFKFKQEQPTVWLEEKIDNYTQVVPAVKKFILPGGTQLASALHVARTITRRAERQIVQLMREEQINQDVLIFINRLSDYFFAAARYANYLEQQPDMLYRNSKDVFR train_WT_idx002349 train +20alpha-hydroxy-5beta-pregnan-3-one O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MKIYTKNGDKGQTRIIGKQILYKNDPRVAAYGEVDELNSWVGYTKSLINSHTQVLSNELEEIQQLLFDCGHDLATPADDERHSFKFKQEQPTVWLEEKIDNYTQVVPAVKKFILPGGTQLASALHVARTITRRAERQIVQLMREEQINQDVLIFINRLSDYFFAAARYANYLEQQPDMLYRNSKDVFR train_WT_idx002350 train +5beta-androstane-17beta-ol-3-one O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1 MDFYYLPGSAPCRAVQMTAAAVGVELNLKLTNLMAGEHMKPEFLKINPQHCIPTLVDNGFALWESRAICTYLAEKYGKDDKLYPKDPQKRAVVNQRLYFDMGTLYQRFADYYYPQIFAKQPANAENEKKMKDAVDFLNTFLDGHKYVAGDSLTIADLTVLATVSTYDVAGFELAKYPHVAAWYERTRKEAPGAAINEAGIEEFRKYFEK train_WT_idx002351 train +glycolaldehyde N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MAEKPKLHYSNIRGRMESIRWLLAAAGVEFEEKFIKSAEDLDKLRNDGYLMFQQVPMVEIDGMKLVQTRAILNYIASKYNLYGKDIKEKALIDMYIEGIADLGEMILLLPFSQPEEQDAKLALIQEKTKNRYFPAFEKVLKSHGQDYLVGNKLSRADIHLVELLYYVEELDSSLISSFPLLKALKTRISNLPTVKKFLQPGSPRKPPMDEKSLEESRKIFRF train_WT_idx002352 train +9alpha,11beta-prostaglandin f2 O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1 MADLKQLMDNEVLMAFTSYATIILAKMMFLSSATAFQRLTNKVFANPEDCAGFGKGENAKKFLRTDEKVERVRRAHLNDLENIVPFLGIGLLYSLSGPDLSTALIHFRIFVGARIYHTIAYLTPLPQPNRGLAFFVGYGVTLSMAYRLLRSRLYL train_WT_idx002356 train +isatin O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1 MPPYTVVYFPVRGRCAALRMLLADQGQSWKEEVVTVETWQEGSLKASCLYGQLPKFQDGDLTLYQSNTILRHLGRTLGLYGKDQQEAALVDMVNDGVEDLRCKYISLIYTNYEAGKDDYVKALPGQLKPFETLLSQNQGGKTFIVGDQISFADYNLLDLLLIHEVLAPGCLDAFPLLSAYVGRLSARPKLKAFLASPEYVNLPINGNGKQ train_WT_idx002357 train +(1r)-(-)-camphorquinone N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MPPYTVVYFPVRGRCAALRMLLADQGQSWKEEVVTVETWQEGSLKASCLYGQLPKFQDGDLTLYQSNTILRHLGRTLGLYGKDQQEAALVDMVNDGVEDLRCKYISLIYTNYEAGKDDYVKALPGQLKPFETLLSQNQGGKTFIVGDQISFADYNLLDLLLIHEVLAPGCLDAFPLLSAYVGRLSARPKLKAFLASPEYVNLPINGNGKQ train_WT_idx002358 train +4-chlorobenzaldehyde O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1 MAAKPVLYYFNGRGKMESIRWLLAAAGVEFEEVFLETREQYEKLLQSGILMFQQVPMVEIDGMKLVQTRAILNYIAGKYNLYGKDLKERALIDMYVGGTDDLMGFLLSFPFLSAEDKVKQCAFVVEKATSRYFPAYEKVLKDHGQDFLVGNRLSWADIHLLEAILMVEEKKSDALSGFPLLQAFKKRISSIPTIKKFLAPGSKRKPISDDKYVETVRRVLRMYYDVKPH train_WT_idx002359 train +5beta-androstane-3alpha,17beta-diol O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1 MPMTLGYWNIRGLAHSIRLLLEYTDSSYEEKKYTMGDAPDYDRSQWLNEKFKLGLDFPNLPYLIDGTHKITQSNAILRYIARKHNLCGESEKEQIREDILENQFMDSRMQLAKLCYDPDFEKLKPEYLQALPEMLKLYSQFLGKQPWFLGDKITFVDFIAYDVLERNQVFEPSCLDAFPNLKDFISRFEGLEKISAYMKSSRFLPRPVFTKMAVWGNK train_WT_idx002362 train +5beta-androstane-17beta-ol-3-one O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1 MPMILGYWDIRGLAHAIRLLLEYTDSSYEEKKYTMGDAPDYDRSQWLNEKFKLGLDFPNLPYLIDGAHKITQSNAILCYIARKHNLCGETEEEKIRVDILENQTMDNHMQLGMICYNPEFEKLKPKYLEELPEKLKLYSEFLGKRPWFAGNKITFVDFLVYDVLDLHRIFEPKCLDAFPNLKDFISRFEGLEKISAYMKSSRFLPRPVFSKMAVWGNK train_WT_idx002363 train +5alpha-androstane-3alpha,17beta-diol N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MSMTLGYWDIRGLAHAIRLLLEYTDSSYEEKKYTMGDAPDYDRSQWLNEKFKLGLDFPNLPYLIDGAHKITQSNAILCYIARKHNLCGETEEEKIRVDILENQAMDVSNQLARVCYSPDFEKLKPEYLEELPTMMQHFSQFLGKRPWFVGDKITFVDFLAYDVLDLHRIFEPNCLDAFPNLKDFISRFEGLEKISAYMKSSRFLPKPLYTRVAVWGNK train_WT_idx002364 train +testosterone O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1 METNFSFDSNLIVIIIITLFATRIIAKRFLSTPKMVSQETVAHVKDLIGQKEVFVAAKTYCPYCKATLSTLFQELNVPKSKALVLELDEMSNGSEIQDALEEISGQKTVPNVYINGKHIGGNSDLETLKKNGKLAEILKPVFQ train_WT_idx002368 train +pyridoxal O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1 MPNYKLLYFNMRGRAEIIRYIFAYLDIKYEDHRIEQADWPKIKPTLPFGKIPVLEVEGLTLHQSLAIARYLTKNTDLAGKTELEQCQVDAVVDTLDDFMSLFPWAEENQDLKERTFNDLLTRQAPHLLKDLDTYLGDKEWFIGNYVTWADFYWDICSTTLLVLKPDLLGIYPRLVSLRNKVQAIPAISAWILKRPQTKL train_WT_idx002372 train +p-nitrobenzaldehyde N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MPNYKLLYFNMRGRAEIIRYIFAYLDIKYEDHRIEQADWPKIKPTLPFGKIPVLEVEGLTLHQSLAIARYLTKNTDLAGKTELEQCQVDAVVDTLDDFMSLFPWAEENQDLKERTFNDLLTRQAPHLLKDLDTYLGDKEWFIGNYVTWADFYWDICSTTLLVLKPDLLGIYPRLVSLRNKVQAIPAISAWILKRPQTKL train_WT_idx002373 train +2-phthalaldehyde O=C([O-])CBr MITLWGRNNSTNVKKVLLTLEELELPYEQILAGREFGINHDADFLAMNPNGLVPLLRDDESDLILWESNAIVRYLAAQYGQKRLWIDSPARRAEAEKWMDWANQTLSNAHRGILMGLVRTPPEERDQAAIDASCKECDALFALLDAELAKVKWFSGDEFGVGDIAIAPFIYNLFNVGLTWTPRPNLQRWYQQLTERPAVRKVVMIPVS train_WT_idx002374 train +d-mannitol O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1 MVDFYYLPGSSPCRSVIMTAKAVGVELNKKLLNLQAGEHLKPEFLKINPQHTIPTLVDNGFALWESRAIQVYLVEKYGKTDSLYPKCPKKRAVINQRLYFDMGTLYQSFANYYYPQVFAKAPADPEAFKKIEAAFEFLNTFLEGQDYAAGDSLTVADIALVATVSTFEVAKFEISKYANVNRWYENAKKVTPGWEENWAGCLEFKKYFE train_WT_idx002377 train +nad+ N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MVDFYYLPGSSPCRSVIMTAKAVGVELNKKLLNLQAGEHLKPEFLKINPQHTIPTLVDNGFALWESRAIQVYLVEKYGKTDSLYPKCPKKRAVINQRLYFDMGTLYQSFANYYYPQVFAKAPADPEAFKKIEAAFEFLNTFLEGQDYAAGDSLTVADIALVATVSTFEVAKFEISKYANVNRWYENAKKVTPGWEENWAGCLEFKKYFE train_WT_idx002378 train +nad+ N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MDFYYSPRGSGCRTVIMVAKALGVKLNMKLLNTLEKDQLKPEFVKLNPQHTIPTLVDNGFSIWESRAIAVYLVEKYGKDDTLFPKDPKKQALVNQRLYFDMGTLYDSFAKYYYPLFHTGKPGSDEDFKKIESSFEYLNIFLEGQNYVAGDHLTVADIAILSTVSTFEIFDFDLNKYPNVARWYANAKKVTPGWEENWKGAVELKGVFDARQAAAKQ train_WT_idx002379 train +nadh O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1 MDLYNMSGSPSTRAVMMTAKAVGVEFNSIQVNTFVGEQLEPWFVKINPQHTIPTLVDNLFVIWETRAIVVYLVEQYGKDDSLYPKDPQKQALINQRLYFDMGTLYDGIAKYFFPLLRTGKPGTQENLEKLNAAFDLLNNFLDGQDYVAGNQLSVADIVILATVSTTEMVDFDLKKFPNVDRWYKNAQKVTPGWDENLARIQSAKKFLAENLIEKL train_WT_idx002380 train +nadh N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MDLYNMSGSPSTRAVMMTAKAVGVEFNSIQVNTFVGEQLEPWFVKINPQHTIPTLVDNLFVIWETRAIVVYLVEQYGKDDSLYPKDPQKQALINQRLYFDMGTLYDGIAKYFFPLLRTGKPGTQENLEKLNAAFDLLNNFLDGQDYVAGNQLSVADIVILATVSTTEMVDFDLKKFPNVDRWYKNAQKVTPGWDENLARIQSAKKFLAENLIEKL train_WT_idx002381 train +d-fructose N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MDFYYHPCSAPCRSVIMTAKALGVDLNMKLLKVMDGEQLKPEFVKLNPQHCIPTLVDDGFSIWESRAILIYLVEKYGADDSLYPSDPQKKAVVNQRLYFDMGTLFQSFVEAIYPQIRNNHPADPEAMQKVDSAFGHLDTFLEDQEYVAGDCLTIADIALLASVSTFEVVDFDIAQYPNVARWYENAKEVTPGWEENWDGVQLIKKLVQERNE train_WT_idx002382 train +d-fructose O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1 MDLYYRPGSAPCRSVLMTAKALGVEFDKKTIINTRAREQFTPEYLKINPQHTIPTLHDHGFALWESRAIMVYLVEKYGKDDKLFPKDVQKQALINQRLYFDMGTLYKSFSEYYYPQIFLKKPANEENYKKIEVAFEFLNTFLEGQTYSAGGDYSLADIAFLATVSTFDVAGFDFKRYANVARWYENAKKLTPGWEENWAGCQEFRKYFDN train_WT_idx002383 train +d-fructose O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1 MSPPVLYYLPPSPPCRSILLLAKMLDIDFELKIVNILEGEQLKPDFVAMNPQHCVPTMNDEGLVLWESRAILSYLVAAYGKSDQLYPTDIRVRALVDQRLQFDLGTLYMRLTDYYFPTMFIGAPLDEGKRAKLAEAVGWLNTILEGRQFSAADHFTIADLTLLVTVSQLEAFEFELRPYKHIRQWLDRCKDHMAPFDYEELNANKANMLADMFKAKMNQSAG train_WT_idx002384 train +dihydroxyacetone O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1 MGKLTLYGIDGSPPVRSVLLTLRALNLDFDYKIVNLMEKEHLKPEFLKINPLHTVPALDDNGFYLADSHAINSYLVSKYGRNDSLYPKDLKKRAIVDQRLHYDSSVVTSTGRAITFPLFWENKTEIPQARIDALEGVYKSLNLFLENGNYLAGDNLTIADFHVIAGLTGFFVFLPVDATKYPELAAWIKRIKELPYYEEANGSRAAQIIEFIKSKKFTIV train_WT_idx002386 train +l-glyceraldehyde O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1 MGKISLYGLDASPPTRACLLTLKALDLPFEFVFVNLFEKENFSEDFSKKNPQHTVPLLQDDDACIWDSHAIMAYLVEKYAPSDELYPKDLLQRAKVDQLMHFESGVIFESALRRLTRPVLFFGEPTLPRNQVDHILQVYDFVETFLDDHDFVAGDQLTIADFSIVSTITSIGVFLELDPAKYPKIAAWLERLKELPYYEEANGKGAAQFVELLRSKNFTIVS train_WT_idx002387 train +dimethylglyoxal N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MGKISLYGLDASPPTRACLLTLKALDLPFEFVFVNLFEKENFSEDFSKKNPQHTVPLLQDDDACIWDSHAIMAYLVEKYAPSDELYPKDLLQRAKVDQLMHFESGVIFESALRRLTRPVLFFGEPTLPRNQVDHILQVYDFVETFLDDHDFVAGDQLTIADFSIVSTITSIGVFLELDPAKYPKIAAWLERLKELPYYEEANGKGAAQFVELLRSKNFTIVS train_WT_idx002388 train +d-ribose N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MPKLILYGLEASPPVRAVKLTLAALEVPYEFVEVNTRAKENFSEEFLKKNPQHTVPTLEDDGHYIWDSHAIIAYLVSKYGKTDSLYPKDLLQRAVVDQRLHFESGVIFANALRSITKPLFAGKQTMIPKERYDAIIEVYDFLEKFLAGNDYVAGNQLTIADFSIISTVSSLEVFVKVDTTKYPRIAAWFKRLQKLPYYEEANGNGARTFESFIREYNFTFASN train_WT_idx002390 train +nadh N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MANLILYGTESSPPVRAVLLTLRALQLDHEFHTLDMQAGDHLKPDMLRKNPQHTVPMLEDGESCIWDSHAIIGYLVNKYAQSDELYPKDPLKRAVVDQRLHFETGVLFHGIFKQLQRALFKENATEVPKDRLAELKDAYALLEQFLAENPYVAGPQLTIADFSIVATVSTLHLSYCPVDATKYPKLSAWLARISALPFYEEDNLRGARLLADKIRSKLPKQFDKLWQKAFEDIKSGAGKQ train_WT_idx002392 train +nadh N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MSAKPILYYAPRSPPCRAVLLTAAALGLELDLRLVNVKAGEHKSAEFLKLNAQHTIPVLDDNGTIVSDSHIICSYLADKYAPEGDDSLYPKDPEKRRLVDARLYYDCGHLFPRIRFIVEPVIYFGAGEVPSDRVAYLQKAYDGLEHCLAEGDYLVGDKLTIADLSCIASVSTAEAFAPIEPDQFPRLVQWVKRIQALPYYQKNNQEGLDMLVGLVKGLLAERQQK train_WT_idx002393 train +nad+ N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MSQPKPILYYDERSPPVRSCLMLIKLLDIDVELRFVNLFKGEQFQKDFLALNPQHSVPTLVHGDLVLTDSHAILIHLAEKFDEGGSLWPQEHAERMKVLNLLLFECSFLFRRDSDFMSATVRQGFANVDVAHHERKLTEAYIIMERYLENSDFMAGPQLTLADLSIVTTLSTVNLMFPLSQFPRLRRWFTAMQQLDAYEANCSGLEKLRQTMESVGSFQFPSSSAVVTEKVE train_WT_idx002395 train +sn-glycerol 3-phosphate O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1 MSSGKHLAKGSPKPVLPDDGVLRLYSMRFCPYAQRAHLVLNAKNVPYHSVYINLTEKPEWLVEVSPLLKVPALQLVAEKGEPSLIESLIIAEYLDDKYPENPLLPKDPLKRAQDKILLERFSSITSAFINILVQGTGLEDYWTALDIFEEELTKRGTPYFGGNKPGFVDYMIWPWFERLSVIELKLQKEYNFNESRFPKITKWIALLKADSVVQSFYATPEQHNEFWRTRKAGNANYDLLA train_WT_idx002396 train +oxaloacetate N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MSSGKHLAKGSPKPVLPDDGVLRLYSMRFCPYAQRAHLVLNAKNVPYHSVYINLTEKPEWLVEVSPLLKVPALQLVAEKGEPSLIESLIIAEYLDDKYPENPLLPKDPLKRAQDKILLERFSSITSAFINILVQGTGLEDYWTALDIFEEELTKRGTPYFGGNKPGFVDYMIWPWFERLSVIELKLQKEYNFNESRFPKITKWIALLKADSVVQSFYATPEQHNEFWRTRKAGNANYDLLA train_WT_idx002397 train +oxaloacetate N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MSAPIRYYYDLMSQPSRALFIIFRLSNMPFEDCVVALRNGEHLTEDFKKEINRFQRVPCIHDNGYKLAESVAILRYLSAKGKIPEHLYPKYFVDQSRVDEFLEWQHMSLRLTCAMYFRTVWLEPLLTGRTPSEAKIETFRMQMERNLDVVEEVWLEGKDFLTGSSLTVADIFAACEIEQTRMADYDVRIKYPKIRAWLKRVRQSCNPYYDVAHEFVYKISGTGPQAKL train_WT_idx002398 train +l-malate O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1 MSVSFLASLLGLSNDEDQLQVAFDEVLKRRVPSRQPTNLRMSAPIRYYYDLMSQPSRALFIIFRLSNMPFEDCVVALRNGEHLTEDFKKEINRFQRVPCIHDNGYKLAESVAILRYLSAKGKIPEHLYPKYFVDQSRVDEFLEWQHMSLRLTCAMYFRTVWLEPLLTGRTPSEAKIETFRMQMERNLDVVEEVWLEGKDFLTGSSLTVADIFAACEIEQTRMADYDVRIKYPKIRAWLKRVRQSCNPYYDVAHEFVYKISGTGPQAKL train_WT_idx002399 train +l-malate N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MSVSFLASLLGLSNDEDQLQVAFDEVLKRRVPSRQPTNLRMSAPIRYYYDLMSQPSRALFIIFRLSNMPFEDCVVALRNGEHLTEDFKKEINRFQRVPCIHDNGYKLAESVAILRYLSAKGKIPEHLYPKYFVDQSRVDEFLEWQHMSLRLTCAMYFRTVWLEPLLTGRTPSEAKIETFRMQMERNLDVVEEVWLEGKDFLTGSSLTVADIFAACEIEQTRMADYDVRIKYPKIRAWLKRVRQSCNPYYDVAHEFVYKISGTGPQAKL train_WT_idx002400 train +l-malate O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1 MSCESSMVLGYWDIRGLAHAIRLLLEFTDTSYEEKRYTCGEAPDYDRSQWLDVKFKLDLDFPNLPYLLDGKNKITQSNAILRYIARKHNMCGETEEEKIRVDIIENQVMDFRTQLIRLCYSSDHEKLKPQYLEELPGQLKQFSMFLGKFSWFAGEKLTFVDFLTYDILDQNRIFDPKCLDEFPNLKAFMCRFEALEKIAAYLQSDQFCKMPINNKMAQWGNKPVC train_WT_idx002401 train +k+ O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1 MSCSKSMVLGYWDIRGLAHAIRMLLEFTDTSYEEKQYTCGEAPDYDRSQWLDVKFKLDLDFPNLPYLMDGKNKITQSNAILRYIARKHNMCGDTEEEKIRVDIMENQIMDFRMQLVRLCYNSNHESLKPQYLEQLPAQLKQFSLFLGKFTWFAGEKLTFVDFLTYDVLDQNRMFEPKCLDEFPNLKAFMCRFEALEKIAAFLQSDRCFKMPINNKMAKWGNKSIC train_WT_idx002402 train +mn2+ O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1 MVLKVYGPHFASPKRALVTLIEKGVAFETIPVDLMKGEHKQPAYLALQPFGTVPAVVDGDYKIFESRAVMRYVAEKYRSQGPDLLGKTVEDRGQVEQWLDVEATTYHPPLLNLTLHIMFASVMGFPSDEKLIKESEEKLAGVLDVYEAHLSKSKYLAGDFVSLADLAHLPFTDYLVGPIGKAYMIKDRKHVSAWWDDISSRPAWKETVAKYSFPA train_WT_idx002403 train +3-ethylmalate C=C(OP(=O)(O)O)C(=O)O MKLKTNIRHLHGSIRVPGDKSISHRSIIFGSLAEGETKVYDILRGEDVLSTMQVFRDLGVEIEDKDGVITIQGVGMAGLKAPQNALNMGNSGTSIRLISGVLAGADFEVEMFGDDSLSKRPMDRVTLPLKKMGVSISGQTERDLPPLRLKGTKNLRPIHYELPIASAQVKSALMFAALQAKGESVIIEKEYTRNHTEDMLKQFGGHLSVDGKKITVQGPQKLTGQKVVVPGDISSAAFWLVAGLIAPNSRLVLQNVGINETRTGIIDVIRAMGGKLEITEIDPVAKSATLIVESSDLKGTEIGGALIPRLIDELPIIALLATQAQGVTVIKDAEELKVKETDRIQVVADALNSMGADITPTADGMIIKGKSALHGARVNTFGDHRIGMMTAIAALLVADGEVELDRAEAINTSYPSFFDDLESLIHG train_WT_idx002404 train +3-hydroxypyruvate [K+] MKLKTNIRHLHGSIRVPGDKSISHRSIIFGSLAEGETKVYDILRGEDVLSTMQVFRDLGVEIEDKDGVITIQGVGMAGLKAPQNALNMGNSGTSIRLISGVLAGADFEVEMFGDDSLSKRPMDRVTLPLKKMGVSISGQTERDLPPLRLKGTKNLRPIHYELPIASAQVKSALMFAALQAKGESVIIEKEYTRNHTEDMLKQFGGHLSVDGKKITVQGPQKLTGQKVVVPGDISSAAFWLVAGLIAPNSRLVLQNVGINETRTGIIDVIRAMGGKLEITEIDPVAKSATLIVESSDLKGTEIGGALIPRLIDELPIIALLATQAQGVTVIKDAEELKVKETDRIQVVADALNSMGADITPTADGMIIKGKSALHGARVNTFGDHRIGMMTAIAALLVADGEVELDRAEAINTSYPSFFDDLESLIHG train_WT_idx002405 train +mg2+ [NH4+] MKLKTNIRHLHGSIRVPGDKSISHRSIIFGSLAEGETKVYDILRGEDVLSTMQVFRDLGVEIEDKDGVITIQGVGMAGLKAPQNALNMGNSGTSIRLISGVLAGADFEVEMFGDDSLSKRPMDRVTLPLKKMGVSISGQTERDLPPLRLKGTKNLRPIHYELPIASAQVKSALMFAALQAKGESVIIEKEYTRNHTEDMLKQFGGHLSVDGKKITVQGPQKLTGQKVVVPGDISSAAFWLVAGLIAPNSRLVLQNVGINETRTGIIDVIRAMGGKLEITEIDPVAKSATLIVESSDLKGTEIGGALIPRLIDELPIIALLATQAQGVTVIKDAEELKVKETDRIQVVADALNSMGADITPTADGMIIKGKSALHGARVNTFGDHRIGMMTAIAALLVADGEVELDRAEAINTSYPSFFDDLESLIHG train_WT_idx002406 train +mg2+ O=C(O)C1=C[C@@H](OP(=O)(O)O)[C@@H](O)[C@H](O)C1 MKLKTNIRHLHGSIRVPGDKSISHRSIIFGSLAEGETKVYDILRGEDVLSTMQVFRDLGVEIEDKDGVITIQGVGMAGLKAPQNALNMGNSGTSIRLISGVLAGADFEVEMFGDDSLSKRPMDRVTLPLKKMGVSISGQTERDLPPLRLKGTKNLRPIHYELPIASAQVKSALMFAALQAKGESVIIEKEYTRNHTEDMLKQFGGHLSVDGKKITVQGPQKLTGQKVVVPGDISSAAFWLVAGLIAPNSRLVLQNVGINETRTGIIDVIRAMGGKLEITEIDPVAKSATLIVESSDLKGTEIGGALIPRLIDELPIIALLATQAQGVTVIKDAEELKVKETDRIQVVADALNSMGADITPTADGMIIKGKSALHGARVNTFGDHRIGMMTAIAALLVADGEVELDRAEAINTSYPSFFDDLESLIHG train_WT_idx002407 train +mg2+ Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O MDYASVAMAAAPTTTTTTNVSLRRQRHRKEKLLVLMGATGTGKSRLSIDLAAHFPLEVINSDKMQVYKGLDITTNKISVPDRGGVPHHLLGEVDPARGELTPADFRSLAGKAVSEITGRRKLPVLVGGSNSFIHALLVDRFDSSGPGVFEEGSHSVVSSELRYDCCFLWVDVSVKVLTDYLAKRVDDMLELGMFDELAEFYSPEDEDHDEDSATRTGLRKAIGVPEFDRYFEKFRPGDVEGEDPGRDRVRRGAFEEAVRAIKENTCHLAKRQIGKILRLKGAGWDLRRLDATESFRAAMTSDSGEKCTEIWEKQVLEPSVKIVSRFLDE train_WT_idx002409 train +mg2+ CC(C)=CCOP(=O)(O)OP(=O)(O)O MDYASVAMAAAPTTTTTTNVSLRRQRHRKEKLLVLMGATGTGKSRLSIDLAAHFPLEVINSDKMQVYKGLDITTNKISVPDRGGVPHHLLGEVDPARGELTPADFRSLAGKAVSEITGRRKLPVLVGGSNSFIHALLVDRFDSSGPGVFEEGSHSVVSSELRYDCCFLWVDVSVKVLTDYLAKRVDDMLELGMFDELAEFYSPEDEDHDEDSATRTGLRKAIGVPEFDRYFEKFRPGDVEGEDPGRDRVRRGAFEEAVRAIKENTCHLAKRQIGKILRLKGAGWDLRRLDATESFRAAMTSDSGEKCTEIWEKQVLEPSVKIVSRFLDE train_WT_idx002410 train +mg2+ Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MDYASVAMAAAPTTTTTTNVSLRRQRHRKEKLLVLMGATGTGKSRLSIDLAAHFPLEVINSDKMQVYKGLDITTNKISVPDRGGVPHHLLGEVDPARGELTPADFRSLAGKAVSEITGRRKLPVLVGGSNSFIHALLVDRFDSSGPGVFEEGSHSVVSSELRYDCCFLWVDVSVKVLTDYLAKRVDDMLELGMFDELAEFYSPEDEDHDEDSATRTGLRKAIGVPEFDRYFEKFRPGDVEGEDPGRDRVRRGAFEEAVRAIKENTCHLAKRQIGKILRLKGAGWDLRRLDATESFRAAMTSDSGEKCTEIWEKQVLEPSVKIVSRFLDE train_WT_idx002411 train +mg2+ CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O MEAKIDELINNDPVWSSQNESLISKPYNHILLKPGKNFRLNLIVQINRVMNLPKDQLAIVSQIVELLHNSSLLIDDIEDNAPLRRGQTTSHLIFGVPSTINTANYMYFRAMQLVSQLTTKEPLYHNLITIFNEELINLHRGQGLDIYWRDFLPEIIPTQEMYLNMVMNKTGGLFRLTLRLMEALSPSSHHGHSLVPFINLLGIIYQIRDDYLNLKDFQMSSEKGFAEDITEGKLSFPIVHALNFTKTKGQTEQHNEILRILLLRTSDKDIKLKLIQILEFDTNSLAYTKNFINQLVNMIKNDNENKYLPDLASHSDTATNLHDELLYIIDHLSEL train_WT_idx002412 train +mg2+ CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O MMLSATQPLSEKLPAHGCRHVAIIMDGNGRWAKKQGKIRAFGHKAGAKSVRRAVSFAANNGIEALTLYAFSSENWNRPAQEVSALMELFVWALDSEVKSLHRHNVRLRIIGDTSRFNSRLQERIRKSEALTAGNTGLTLNIAANYGGRWDIVQGVRQLAEKVQQGNLQPDQIDEEMLNQHVCMHELAPVDLVIRTGGEHRISNFLLWQIAYAELYFTDVLWPDFDEQDFEGALNAFANRERRFGGTEPGDETA train_WT_idx002413 train +mg2+ C=C(C)CCOP(=O)(O)OP(=O)(O)O MMLSATQPLSEKLPAHGCRHVAIIMDGNGRWAKKQGKIRAFGHKAGAKSVRRAVSFAANNGIEALTLYAFSSENWNRPAQEVSALMELFVWALDSEVKSLHRHNVRLRIIGDTSRFNSRLQERIRKSEALTAGNTGLTLNIAANYGGRWDIVQGVRQLAEKVQQGNLQPDQIDEEMLNQHVCMHELAPVDLVIRTGGEHRISNFLLWQIAYAELYFTDVLWPDFDEQDFEGALNAFANRERRFGGTEPGDETA train_WT_idx002414 train +mg2+ CC(C)=CCOP(=O)(O)OP(=O)(O)O MKAANASSAEAYRVLSRAFRFDNEDQKLWWHSTAPMFAKMLETANYTTPCQYQYLITYKECVIPSLGCYPTNSAPRWLSILTRYGTPFELSLNCSNSIVRYTFEPINQHTGTDKDPFNTHAIWESLQHLLPLEKSIDLEWFRHFKHDLTLNSEESAFLAHNDRLVGGTIRTQNKLALDLKDGRFALKTYIYPALKAVVTGKTIHELVFGSVRRLAVREPRILPPLNMLEEYIRSRGSKSTASPRLVSCDLTSPAKSRIKIYLLEQMVSLEAMEDLWTLGGRRRDASTLEGLSLVRELWDLIQLSPGLKSYPAPYLPLGVIPDERLPLMANFTLHQNDPVPEPQVYFTTFGMNDMAVADALTTFFERRGWSEMARTYETTLKSYYPHADHDKLNYLHAYISFSYRDRTPYLSVYLQSFETGDWAVANLSESKVKCQDAACQPTSLPPDLSKTGVYYSGLH train_WT_idx002415 train +mg2+ CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O MMTVLEDMLRKTRNGKVHMTLIDPGAKPPQECARIAEEAEMAGTDFIMVGGSTDIDSRAMDEAISAIKAKTDLKVIIFPGSSLMISPKADAIFFMSLLNSGSLEYVVGHQVKAAIPLSAMKIEKIPMAYLVFDPGMTVGRVGKAHLIPRDDEKTALSYALAAQYFGFRLVYFEAGSGSPYHVGENVVRRVKQELDIPVIVGGGIRTPEAAKALAQAGADMIVTGTIAERSVNVYEALHPIVESIKEVGISKIQ train_WT_idx002416 train +mg2+ CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O MKVEDYFHDILGERKIHLTLIDPEEQTPEEAVEIAEAAIRGGTDGIMLGGSTTDSSELDATAGALRENIDVPIILFPGNTTGVSRHADAIFFMSLLNSNNPYWIIGAQALGAPAVKKMGIEALPMGYLVVEPGGTVGWVGDTKPVPRNKPDIAAAYAMAAEFLGMRLFYLEAGSGAPQHVPEEMISLVKRCTDQILIVGGGIRTGADAARVAGAGADIIVTGTVVENSSNVEDKIREIVEGMGSL train_WT_idx002417 train +pyruvate NCCCCNCCCN MEESMKQASVMENLRSVVFKESESLEGTCAKIRGYDFNNGIDYSQILKSMVSTGFQASNLGDAIETVNQMLDWRLSHEQVTEDCSQEEKNPTYRESIKCKIFLGFTSNLISSGVRDIIRYLVQHHMVDVIVTTTGGIEEDLIKCLADTFKGEFSLPGAELRSKGLNRIGNLLVPNDNYCKFEDWIIPIFDQMLEEQKAKNVLWTPSKLIMRLGKEINNESSYLYWAYKNDIPVFCPGLTDGSLGDMLYFHTFRNPGLIVDVVQDIRAINSEAVHANPRKTGMIILGGGLPKHHICNANMMRNGADYAVFINTAQEFDGSDSGARPDEAVSWGKIRGSAKSVKVHCDATIAFPLLVAETFAAKREQSAEPSS train_WT_idx002420 train +nadh S MALADISGYLDVLDSVRGFSYLENAREVLRSGEARCLGNPRSEPEYVKALYVIGASRIPVGDGCSHTLEELGVFDISVPGEMVFPSPLDFFERGKPTPLVRSRLQLPNGVRVWLKLEWYNPFSLSVKDRPAVEIISRLSRRVEKGSLVADATSSNFGVALSAVARLYGYRARVYLPGAAEEFGKLLPRLLGAQVIVDPEAPSTVHLLPRVMKDSKNEGFVHVNQFYNDANFEAHMRGTAREIFVQSRRGGLALRGVAGSLGTSGHMSAAAFYLQSVDPSIRAVLVQPAQGDSIPGIRRVETGMLWINMLDISYTLAEVTLEEAMEAVVEVARSDGLVIGPSGGAAVKALAKKAAEGDLEPGDYVVVVPDTGFKYLSLVQNALEGAGDSV train_WT_idx002421 train +2-acetolactate CC(=O)OC[C@H](N)C(=O)O MSKIFEDNSLTIGHTPLVRLNRIGNGRILAKVESRNPSFSVKCRIGANMIWDAEKRGVLKPGVELVEPTSGNTGIALAYVAAARGYKLTLTMPETMSIERRKLLKALGANLVLTEGAKGMKGAIQKAEEIVASNPEKYLLLQQFSNPANPEIHEKTTGPEIWEDTDGQVDVFIAGVGTGGTLTGVSRYIKGTKGKTDLISVAVEPTDSPVIAQALAGEEIKPGPHKIQGIGAGFIPANLDLKLVDKVIGITNEEAISTARRLMEEEGILAGISSGAAVAAALKLQEDESFTNKNIVVILPSSGERYLSTALFADLFTEKELQQ train_WT_idx002423 train +2-acetolactate N[C@@H](CCl)C(=O)O MSKIYEDNSLTIGHTPLVRLNRIGNGRILAKVESRNPSFSVKCRIGANMIWDAEKRGVLKPGVELVEPTSGNTGIALAYVAAARGYKLTLTMPETMSIERRKLLKALGANLVLTEGAKGMKGAIQKAEEIVASDPQKYLLLQQFSNPANPEIHEKTTGPEIWEDTDGQVDVFISGVGTGGTLTGVTRYIKGTKGKTDLITVAVEPTDSPVIAQALAGEEIKPGPHKIQGIGAGFIPGNLDLKLIDKVVGITNEEAISTARRLMEEEGILAGISSGAAVAAALKLQEDESFTNKNIVVILPSSGERYLSTALFADLFTEKELQQ train_WT_idx002424 train +(s)-2-acetolactate N#C[S-] MSKIYEDNSLTIGHTPLVRLNRIGNGRILAKVESRNPSFSVKCRIGANMIWDAEKRGVLKPGVELVEPTSGNTGIALAYVAAARGYKLTLTMPETMSIERRKLLKALGANLVLTEGAKGMKGAIQKAEEIVASDPQKYLLLQQFSNPANPEIHEKTTGPEIWEDTDGQVDVFISGVGTGGTLTGVTRYIKGTKGKTDLITVAVEPTDSPVIAQALAGEEIKPGPHKIQGIGAGFIPGNLDLKLIDKVVGITNEEAISTARRLMEEEGILAGISSGAAVAAALKLQEDESFTNKNIVVILPSSGERYLSTALFADLFTEKELQQ train_WT_idx002425 train +nadp+ CC(=O)[O-] MSKIYEDNSLTIGHTPLVRLNRIGNGRILAKVESRNPSFSVKCRIGANMIWDAEKRGVLKPGVELVEPTSGNTGIALAYVAAARGYKLTLTMPETMSIERRKLLKALGANLVLTEGAKGMKGAIQKAEEIVASDPQKYLLLQQFSNPANPEIHEKTTGPEIWEDTDGQVDVFISGVGTGGTLTGVTRYIKGTKGKTDLITVAVEPTDSPVIAQALAGEEIKPGPHKIQGIGAGFIPGNLDLKLIDKVVGITNEEAISTARRLMEEEGILAGISSGAAVAAALKLQEDESFTNKNIVVILPSSGERYLSTALFADLFTEKELQQ train_WT_idx002426 train +3-hydroxy-3-methyl-2-oxobutanoate O=C(O)c1cc(S)ccc1[N+](=O)[O-] MSKIYEDNSLTIGHTPLVRLNRIGNGRILAKVESRNPSFSVKCRIGANMIWDAEKRGVLKPGVELVEPTSGNTGIALAYVAAARGYKLTLTMPETMSIERRKLLKALGANLVLTEGAKGMKGAIQKAEEIVASDPQKYLLLQQFSNPANPEIHEKTTGPEIWEDTDGQVDVFISGVGTGGTLTGVTRYIKGTKGKTDLITVAVEPTDSPVIAQALAGEEIKPGPHKIQGIGAGFIPGNLDLKLIDKVVGITNEEAISTARRLMEEEGILAGISSGAAVAAALKLQEDESFTNKNIVVILPSSGERYLSTALFADLFTEKELQQ train_WT_idx002427 train +mn2+ N[C@@H](CS)C(=O)O MSKIYEDNSLTIGHTPLVRLNRIGNGRILAKVESRNPSFSVKCRIGANMIWDAEKRGVLKPGVELVEPTSGNTGIALAYVAAARGYKLTLTMPETMSIERRKLLKALGANLVLTEGAKGMKGAIQKAEEIVASDPQKYLLLQQFSNPANPEIHEKTTGPEIWEDTDGQVDVFISGVGTGGTLTGVTRYIKGTKGKTDLITVAVEPTDSPVIAQALAGEEIKPGPHKIQGIGAGFIPGNLDLKLIDKVVGITNEEAISTARRLMEEEGILAGISSGAAVAAALKLQEDESFTNKNIVVILPSSGERYLSTALFADLFTEKELQQ train_WT_idx002428 train +isocitrate CC(=O)OC[C@H](N)C(=O)O MNTLEQTIGNTPLVKLQRLGPDNGSEIWVKLEGNNPAGSVKDRAALSMIVEAEKRGEIKPGDVLIEATSGNTGIALAMIAALKGYRMKLLMPDNMSQERRAAMRAYGAELILVTKEQGMEGARDLALAMSERGEGKLLDQFNNPDNPYAHYTTTGPEIWRQTSGRITHFVSSMGTTGTITGVSRFLREQEKPVTIVGLQPEEGSSIPGIRRWPAEYMPGIFNASLVDEVLDIHQNDAENTMRELAVREGIFCGVSSGGAVAGALRVARATPGAIVVAIICDRGDRYLSTGVFGEEHFSQGAGI train_WT_idx002430 train +d-fructose N#C[S-] MNTLEQTIGNTPLVKLQRLGPDNGSEIWVKLEGNNPAGSVKDRAALSMIVEAEKRGEIKPGDVLIEATSGNTGIALAMIAALKGYRMKLLMPDNMSQERRAAMRAYGAELILVTKEQGMEGARDLALAMSERGEGKLLDQFNNPDNPYAHYTTTGPEIWRQTSGRITHFVSSMGTTGTITGVSRFLREQEKPVTIVGLQPEEGSSIPGIRRWPAEYMPGIFNASLVDEVLDIHQNDAENTMRELAVREGIFCGVSSGGAVAGALRVARATPGAIVVAIICDRGDRYLSTGVFGEEHFSQGAGI train_WT_idx002431 train +nadh O=C(O)c1cc(S)ccc1[N+](=O)[O-] MNTLEQTIGNTPLVKLQRLGPDNGSEIWVKLEGNNPAGSVKDRAALSMIVEAEKRGEIKPGDVLIEATSGNTGIALAMIAALKGYRMKLLMPDNMSQERRAAMRAYGAELILVTKEQGMEGARDLALAMSERGEGKLLDQFNNPDNPYAHYTTTGPEIWRQTSGRITHFVSSMGTTGTITGVSRFLREQEKPVTIVGLQPEEGSSIPGIRRWPAEYMPGIFNASLVDEVLDIHQNDAENTMRELAVREGIFCGVSSGGAVAGALRVARATPGAIVVAIICDRGDRYLSTGVFGEEHFSQGAGI train_WT_idx002432 train +nad+ Cl MNTLEQTIGNTPLVKLQRLGPDNGSEIWVKLEGNNPAGSVKDRAALSMIVEAEKRGEIKPGDVLIEATSGNTGIALAMIAALKGYRMKLLMPDNMSQERRAAMRAYGAELILVTKEQGMEGARDLALAMSERGEGKLLDQFNNPDNPYAHYTTTGPEIWRQTSGRITHFVSSMGTTGTITGVSRFLREQEKPVTIVGLQPEEGSSIPGIRRWPAEYMPGIFNASLVDEVLDIHQNDAENTMRELAVREGIFCGVSSGGAVAGALRVARATPGAIVVAIICDRGDRYLSTGVFGEEHFSQGAGI train_WT_idx002433 train +3-phosphohydroxypyruvate CC(=O)[O-] MNTLEQTIGNTPLVKLQRLGPDNGSEIWVKLEGNNPAGSVKDRAALSMIVEAEKRGEIKPGDVLIEATSGNTGIALAMIAALKGYRMKLLMPDNMSQERRAAMRAYGAELILVTKEQGMEGARDLALAMSERGEGKLLDQFNNPDNPYAHYTTTGPEIWRQTSGRITHFVSSMGTTGTITGVSRFLREQEKPVTIVGLQPEEGSSIPGIRRWPAEYMPGIFNASLVDEVLDIHQNDAENTMRELAVREGIFCGVSSGGAVAGALRVARATPGAIVVAIICDRGDRYLSTGVFGEEHFSQGAGI train_WT_idx002434 train +3-phospho-d-glycerate Cl MSKIYEDNSLTIGHTPLVRLNRIGNGRILAKVESRNPSFSVKCRIGANMIWDAEKRGVLKPGVELVEPTSGNTGIALAYVAAARGYKLTLTMPETMSIERRKLLKALGANLVLTEGAKGMKGAIQKAEEIVASDPQKYLLLQQFSNPANPEIHEKTTGPEIWEDTDGQVDVFISGVGTGGTLTGVTRYIKGTKGKTDLITVAVEPTDSPVIAQALAGEEIKPGPHKIQGIGAGFIPGNLDLKLIDKVVGITNEEAISTARRLMEEEGILAGISSGAAVAAALKLQEDESFTNKNIVVILPSSGERYLSTALFADLFTEKELQQ train_WT_idx002435 train +nad+ [S-2] MSTLEQTIGNTPLVKLQRMGPDNGSEVWLKLEGNNPAGSVKDRAALSMIVEAEKRGEIKPGDVLIEATSGNTGIALAMIAALKGYRMKLLMPDNMSQERRAAMRAYGAELILVTKEQGMEGARDLALEMANRGEGKLLDQFNNPDNPYAHYTTTGPEIWQQTGGRITHFVSSMGTTGTITGVSRFMREQSKPVTIVGLQPEEGSSIPGIRRWPTEYLPGIFNASLVDEVLDIHQRDAENTMRELAVREGIFCGVSSGGAVAGALRVAKANPDAVVVAIICDRGDRYLSTGVFGEEHFSQGAGI train_WT_idx002439 train +nad+ [S-2] MATCIDTCRTGNTQDDDSRFCCIKNFFRPGFSVNRKIHHTQIEDDDDVWIKMLEEAKSDVKQEPILSNYYYASITSHRSLESALAHILSVKLSNLNLPSNTLFELFISVLEESPEIIESTKQDLIAVKERDPACISYVHCFLGFKGFLACQAHRIAHTLWKQNRKIVALLIQNRVSESFAVDIHPGAKIGKGILLDHATGVVIGETAVVGDNVSILHGVTLGGTGKQSGDRHPKIGDGVLIGAGSCILGNITIGEGAKIGSGSVVVKDVPARTTAVGNPARLIGGKENPRKHDKIPCLTMDQTSYLTEWSDYVI train_WT_idx002440 train +3-phospho-d-glycerate CC(=O)OC[C@H](N)C(=O)O MSRELMVETGGELIGNTPLLKLNKIGKDLGASIAVKVEYMNPACSVKDRIAFNMIDTAEKAGLITPGKTVLIEPTSGNMGIALAYCGKLRGYKVILTMPASMSIERRCLLKAYGAEVILTDPATAVKGAVQRAEELRDVIPNAYILNQFGNPANPEAHYKTTGPEIWRQTQGKVDIVCFGVGSGGTCTGVGRFLKEKNPSVQVFPVEPFESSVINGLPHSPHKIQGMGTGMIPDILDLTLFSEALRVHSDDAIAMAKKLADEESILGGISSGANVCAAVQLAKRPENKGKLIVTTVNSFGERYLSTALYAELRDNAANMKQLNLDDSIKIAKEYLGI train_WT_idx002441 train +3-phospho-d-glycerate CC(=O)OC[C@H](N)C(=O)O MADRNSIGENAAALIGNTPMVYINKLTKGLPGTVAVKIEYMNPAGSVKDRIGAAMLAAAEKDGTVIPGVTTLIEPTSGNTGIALAFVAAAKGYRCIVTMPASMSGERRTLLKAYGSEVVLTDPAKGMKGAIDMANQLKENIPGSIILAQFDNPNNPLVHYQTTGPEIWRQTKGTVDAVVFGVGTGGTITGVGRYLQEQNPGVRVFAVEPEESAILSGRPAGPHKIQGIGAGFAPAVLDTKIYEDVIRIHSDEAIVMAQRLSYEEGLLGGISSGANVAAALQLAARPEMAGKLIVTCLPSCGERYMTSPLYTDIRESAMALAVESLEANLKKLCLHNYDIME train_WT_idx002443 train +3-phospho-d-glycerate N[C@@H](CSS(=O)(=O)O)C(=O)O MSRELMVETGGELIGNTPLLKLNKIGKDLGASIAVKVEYMNPACSVKDRIAFNMIDTAEKAGLITPGKTVLIEPTSGNMGIALAYCGKLRGYKVILTMPASMSIERRCLLKAYGAEVILTDPATAVKGAVQRAEELRDVIPNAYILNQFGNPANPEAHYKTTGPEIWRQTQGKVDIVCFGVGSGGTCTGVGRFLKEKNPSVQVFPVEPFESSVINGLPHSPHKIQGMGTGMIPDILDLTLFSEALRVHSDDAIAMAKKLADEESILGGISSGANVCAAVQLAKRPENKGKLIVTTVNSFGERYLSTALYAELRDNAANMKQLNLDDSIKIAKEYLGI train_WT_idx002444 train +nad+ S MADRNSIGENAAALIGNTPMVYINKLTKGLPGTVAVKIEYMNPAGSVKDRIGAAMLAAAEKDGTVIPGVTTLIEPTSGNTGIALAFVAAAKGYRCIVTMPASMSGERRTLLKAYGSEVVLTDPAKGMKGAIDMANQLKENIPGSIILAQFDNPNNPLVHYQTTGPEIWRQTKGTVDAVVFGVGTGGTITGVGRYLQEQNPGVRVFAVEPEESAILSGRPAGPHKIQGIGAGFAPAVLDTKIYEDVIRIHSDEAIVMAQRLSYEEGLLGGISSGANVAAALQLAARPEMAGKLIVTCLPSCGERYMTSPLYTDIRESAMALAVESLEANLKKLCLHNYDIME train_WT_idx002445 train +nad+ S MSRELMVQDSGDTIGNTPLVLLRNISKGLDARIAVKVEYLNPSCSVKDRIAKSMVDEAEKAGTIVPGKTVLVEGTSGNLGIALAHIGKIRGYKVILVMPATMSVERRAMLRAYGAEVILSDPAEGHPGVIKKVEMLVDKLPNAHCLDQFSNPANPAAHYRTTGPEIWRQTEGKVDIVCFGVGSSGTVTGVGRYLREQNPNIEIYPVEPYESSVLSGLPRGPHKIQGIGAGIVPGNVDRSLFTEILRIKSDDAMQMARRLADEEAILGGISSGANVVAAVELASRPENKGKLIVTTVNSFAERYFTTELYSDVLNEVSQLTFSSDDEAMGIAKKYLGL train_WT_idx002446 train +nad+ [C-]#N MADRNSIGENAAALIGNTPMVYINKLTKGLPGTVAVKIEYMNPAGSVKDRIGAAMLAAAEKDGTVIPGVTTLIEPTSGNTGIALAFVAAAKGYRCIVTMPASMSGERRTLLKAYGSEVVLTDPAKGMKGAIDMANQLKENIPGSIILAQFDNPNNPLVHYQTTGPEIWRQTKGTVDAVVFGVGTGGTITGVGRYLQEQNPGVRVFAVEPEESAILSGRPAGPHKIQGIGAGFAPAVLDTKIYEDVIRIHSDEAIVMAQRLSYEEGLLGGISSGANVAAALQLAARPEMAGKLIVTCLPSCGERYMTSPLYTDIRESAMALAVESLEANLKKLCLHNYDIME train_WT_idx002447 train +nad+ [C-]#N MSRELMVQDSGDTIGNTPLVLLRNISKGLDARIAVKVEYLNPSCSVKDRIAKSMVDEAEKAGTIVPGKTVLVEGTSGNLGIALAHIGKIRGYKVILVMPATMSVERRAMLRAYGAEVILSDPAEGHPGVIKKVEMLVDKLPNAHCLDQFSNPANPAAHYRTTGPEIWRQTEGKVDIVCFGVGSSGTVTGVGRYLREQNPNIEIYPVEPYESSVLSGLPRGPHKIQGIGAGIVPGNVDRSLFTEILRIKSDDAMQMARRLADEEAILGGISSGANVVAAVELASRPENKGKLIVTTVNSFAERYFTTELYSDVLNEVSQLTFSSDDEAMGIAKKYLGL train_WT_idx002448 train +nad+ [C-]#N MSRELMVETGGELIGNTPLLKLNKIGKDLGASIAVKVEYMNPACSVKDRIAFNMIDTAEKAGLITPGKTVLIEPTSGNMGIALAYCGKLRGYKVILTMPASMSIERRCLLKAYGAEVILTDPATAVKGAVQRAEELRDVIPNAYILNQFGNPANPEAHYKTTGPEIWRQTQGKVDIVCFGVGSGGTCTGVGRFLKEKNPSVQVFPVEPFESSVINGLPHSPHKIQGMGTGMIPDILDLTLFSEALRVHSDDAIAMAKKLADEESILGGISSGANVCAAVQLAKRPENKGKLIVTTVNSFGERYLSTALYAELRDNAANMKQLNLDDSIKIAKEYLGI train_WT_idx002449 train +nad+ [S-2] MASVSRRLLRRETIPCFSHTVRKLFSTVGSPSFAQRLRDLPKDFPSTNAKRDASLLIGKTPLVFLNKVTEGCEAYVAAKQEHFQPTCSIKDRPAIAMIADAEKKKLIIPGKTTLIEPTSGNMGISLAFMAAMKGYRIIMTMPSYTSLERRVTMRSFGAELVLTDPAKGMGGTVKKAYDLLDSTPDAFMCQQFANPANTQIHFDTTGPEIWEDTLGNVDIFVMGIGSGGTVSGVGRYLKSKNPNVKIYGVEPAESNILNGGKPGPHAITGNGVGFKPEILDMDVMESVLEVSSEDAIKMARELALKEGLMVGISSGANTVAAIRLAKMPENKGKLIVTIHASFGERYLSSVLFDELRKEAEEMKPVSVD train_WT_idx002450 train +3-phospho-d-glycerate CC(=O)OC[C@H](N)C(=O)O MEEDRCSIKDDATQLIGNTPMVYLNNIVDGCVARIAAKLEMMEPCSSVKERIAYGMIKDAEDKGLITPGKSTLIEATSGNTGIGLAFIGAAKGYKVVLTMPSSMSLERKIILLALGAEVHLTDPSKGVQGIIDKAEEICSKNPDSIMLEQFKNPSNPQTHYRTTGPEIWRDSAGEVDILVAGVGTGGTLSGSGRFLKEKNKDFKVYGVEPTESAVISGGKPGTHLIQGIGAGLIPDNLDFNVLDEVIQVTSVEAIETAKLLALKEGLLVGISSGAAAAAAIKVAKRPENAGKLIVVIFPSGGERYLSTSLFESVRHEAENLPIQ train_WT_idx002451 train +nad+ CC(=O)OC[C@H](N)C(=O)O MATSGIQTKVPGIVSGFIGAIGRTPLIRLNTLSNETGCNILAKAEFQNPGGSVKDRAAYYVVRDAEKKGKLSRGGTIVEGTAGNTGIGLAHIARARGYKCVIYMPNTQSQAKIDTLKFLGAEVHPVPVAPFSNPLNYNHQARRHAESTPNASWTDQFDNVANLLSHYETTGPEIWDQTKGTVDGFTCSTGTGGTFAGVTKYLKEKSDGRVASFVADPPGSVLYSHIKTKGKHPDNKGSSFTEGIGQGRITGNVQPVYDLIDDAMKIPDEKSINMFFRLLDQEGLFLGGSSCLNVVAAVEMAKILGPGKTVVTILCDSGHKYATRLFSRSFLESKKLFDVIEPQYKKYIVLP train_WT_idx002452 train +nad+ N[C@@H](CS)C(=O)O MTRKQATIAVRSGLNDDEQYGCVVPPIHLSSTYNFTGFNEPRAHDYSRRGNPTRDVVQRALAELEGGAGAVLTNTGMSAIHLVTTVFLKPGDLLVAPHDCYGGSYRLFDSLAKRGCYRVLFVDQGDEQALRAALAEKPKLVLVESPSNPLLRVVDIAKICHLAREVGAVSVVDNTFLSPALQNPLALGADLVLHSCTKYLNGHSDVVAGVVIAKDPDVVTELAWWANNIGVTGGAFDSYLLLRGLRTLVPRMELAQRNAQAIVKYLQTQPLVKKLYHPSLPENQGHEIAARQQKGFGAMLSFELDGDEQTLRRFLGGLSLFTLAESLGGVESLISHAATMTHAGMAPEARAAAGISETLLRISTGIEDGEDLIADLENGFRAANKG train_WT_idx002453 train +nad+ N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O MTRKQATIAVRSGLNDDEQYGCVVPPIHLSSTYNFTGFNEPRAHDYSRRGNPTRDVVQRALAELEGGAGAVLTNTGMSAIHLVTTVFLKPGDLLVAPHDCYGGSYRLFDSLAKRGCYRVLFVDQGDEQALRAALAEKPKLVLVESPSNPLLRVVDIAKICHLAREVGAVSVVDNTFLSPALQNPLALGADLVLHSCTKYLNGHSDVVAGVVIAKDPDVVTELAWWANNIGVTGGAFDSYLLLRGLRTLVPRMELAQRNAQAIVKYLQTQPLVKKLYHPSLPENQGHEIAARQQKGFGAMLSFELDGDEQTLRRFLGGLSLFTLAESLGGVESLISHAATMTHAGMAPEARAAAGISETLLRISTGIEDGEDLIADLENGFRAANKG train_WT_idx002454 train +succinate semialdehyde N[C@@H](CS)C(=O)O MAVSSFQCPTIFSSSSISGFQCRSDPDLVGSPVGGSSRRRVHASAGISSSFTGDAGLSSRILRFPPNFVRQLSIKARRNCSNIGVAQIVAAKWSNNPSSALPSAAAAAATSSASAVSSAASAAAASSAAAAPVAAAPPVVLKSVDEEVVVAEEGIREKIGSVQLTDSKHSFLSSDGSLTVHAGERLGRGIVTDAITTPVVNTSAYFFKKTAELIDFKEKRSVSFEYGRYGNPTTVVLEDKISALEGAESTLVMASGMCASTVMLLALVPAGGHIVTTTDCYRKTRIFMENFLPKLGITVTVIDPADIAGLEAAVNEFKVSLFFTESPTNPFLRCVDIELVSKICHKRGTLVCIDGTFATPLNQKALALGADLVVHSATKYIGGHNDVLAGCICGSLKLVSEIRNLHHVLGGTLNPNAAYLIIRGMKTLHLRVQQQNSTAFRMAEILEAHPKVSHVYYPGLPSHPEHELAKRQMTGFGGVVSFEIDGDIETTIKFVDSLKIPYIAPSFGGCESIVDQPAIMSYWDLPQEERLKYGIKDNLVRFSFGVEDFEDVKADILQALEAI train_WT_idx002455 train +2-carboxybenzaldehyde Cc1ncc(COP(=O)(O)O)c(C=O)c1O MHMQTKLIHGGISEDATTGAVSVPIYQTSTYRQDAIGHHKGYEYSRSGNPTRFALEELIADLEGGVKGFAFASGLAGIHAVFSLLQSGDHVLLGDDVYGGTFRLFNKVLVKNGLSCTIIDTSDLSQIKKAIKPNTKALYLETPSNPLLKITDLAQCASVAKDHGLLTIVDNTFATPYYQNPLLLGADIVVHSGTKYLGGHSDVVAGLVTTNNEALAQEIAFFQNAIGGVLGPQDSWLLQRGIKTLGLRMQAHQKNALCVAEFLEKHPKVERVYYPGLPTHPNYELAKKQMRGFSGMLSFTLKNDSEATPFVESLKLFILGESLGGVESLVGVPAFMTHACIPKTQREAAGIRDGLVRLSVGIEHEQDLLEDLEQAFAKIS train_WT_idx002456 train +isatin C=C(OP(=O)(O)O)C(=O)O MKTSKTKTPKSVLIAGPCVIESLENLRSIATKLQPLANNERLDFYFKASFDKANRTSLESYRGPGLEKGLEMLQTIKEEFGYKILTDVHESYQASVAAKVADILQIPAFLCRQTDLIVEVSQTNAIVNIKKGQFMNPKDMQYSVLKALKTRDKSIQSPTYETALKNGVWLCERGSSFGYGNLVVDMRSLKIMREFAPVIFDATHSVQMPGGANGKSSGDSSFAPILARAAAAVGIDGLFAETHVDPKNALSDGANMLKPDELEQLVTDMLKIQNLF train_WT_idx002459 train +2-carboxybenzaldehyde O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MKQKVVSIGDINVANDLPFVLFGGMNVLESRDLAMRICEHYVTVTQKLGIPYVFKASFDKANRSSIHSYRGPGLEEGMKIFQELKQTFGVKIITDVHEPSQAQPVADVVDVIQLPAFLARQTDLVEAMAKTGAVINVKKPQFVSPGQMGNIVDKFKEGGNEKVILCDRGANFGYDNLVVDMLGFSIMKKVSGNSPVIFDVTHALQCRDPFGAASGGRRAQVAELARAGMAVGLAGLFIEAHPDPEHAKCDGPSALPLAKLEPFLKQMKAIDDLVKGFEELDTSK train_WT_idx002461 train +isatin [Cd+2] MEKFLIIAGPCAIESESLVLRVAEKIRELQDKFRDVEFVFKSSFDKANRSSIHSFRGHGLDYGLKALRRVKEEFGLKTTTDIHESWQAEPVGEVVDIIQIPAFLCRQTDLLLAAAKTGKPVNVKKGQFLAPWDTKNVVEKLKFGGAKEIYLTERGTSFGYNNLVVDFRSLPIMKQYAKVIYDATHSVQLPGGLGDKSGGMREFIFPLLRAAVAVGCDGVFMETHPEPEKALSDSATQLPLGELDGIVEAILEIKQVAEKYYEKPANV train_WT_idx002462 train +nadph O=C[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MEKFLIIAGPCAIESESLVLRVAEKIRELQDKFRDVEFVFKSSFDKANRSSIHSFRGHGLDYGLKALRRVKEEFGLKTTTDIHESWQAEPVGEVVDIIQIPAFLCRQTDLLLAAAKTGKPVNVKKGQFLAPWDTKNVVEKLKFGGAKEIYLTERGTSFGYNNLVVDFRSLPIMKQYAKVIYDATHSVQLPGGLGDKSGGMREFIFPLLRAAVAVGCDGVFMETHPEPEKALSDSATQLPLGELDGIVEAILEIKQVAEKYYEKPANV train_WT_idx002463 train +dimethylglyoxal C=C(OP(=O)(O)O)C(=O)O MEKFLIIAGPCAIESESLVLRVAEKIRELQDKFRDVEFVFKSSFDKANRSSIHSFRGHGLDYGLKALRRVKEEFGLKTTTDIHESWQAEPVGEVVDIIQIPAFLCRQTDLLLAAAKTGKPVNVKKGQFLAPWDTKNVVEKLKFGGAKEIYLTERGTSFGYNNLVVDFRSLPIMKQYAKVIYDATHSVQLPGGLGDKSGGMREFIFPLLRAAVAVGCDGVFMETHPEPEKALSDSATQLPLGELDGIVEAILEIKQVAEKYYEKPANV train_WT_idx002464 train +nadh C=C(OP(=O)(O)O)C(=O)O MKQKVVSIGDINVANDLPFVLFGGMNVLESRDLAMRICEHYVTVTQKLGIPYVFKASFDKANRSSIHSYRGPGLEEGMKIFQELKQTFGVKIITDVHEPSQAQPVADVVDVIQLPAFLARQTDLVEAMAKTGAVINVKKPQFVSPGQMGNIVDKFKEGGNEKVILCDRGANFGYDNLVVDMLGFSIMKKVSGNSPVIFDVTHALQCRDPFGAASGGRRAQVAELARAGMAVGLAGLFIEAHPDPEHAKCDGPSALPLAKLEPFLKQMKAIDDLVKGFEELDTSK train_WT_idx002465 train +succinate semialdehyde [Mn+2] MEKFLIIAGPCAIESESLVLRVAEKIRELQDKFRDVEFVFKSSFDKANRSSIHSFRGHGLDYGLKALRRVKEEFGLKTTTDIHESWQAEPVGEVVDIIQIPAFLCRQTDLLLAAAKTGKPVNVKKGQFLAPWDTKNVVEKLKFGGAKEIYLTERGTSFGYNNLVVDFRSLPIMKQYAKVIYDATHSVQLPGGLGDKSGGMREFIFPLLRAAVAVGCDGVFMETHPEPEKALSDSATQLPLGELDGIVEAILEIKQVAEKYYEKPANV train_WT_idx002466 train +l-lactate O=C[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MKTSNTKTPKPVLIAGPCVIESLENLRSIAIKLQPLANNERLDFYFKASFDKANRTSLESYRGPGLEKGLEMLQTIKDEFGYKILTDVHESYQASVAAKVADILQIPAFLCRQTDLIVEVSQTNAIVNIKKGQFMNPKDMQYSVLKALKTRDSSIQSPTYETALKNGVWLCERGSSFGYGNLVVDMRSLKIMREFAPVIFDATHSVQMPGGANGKSSGDSSFPPILPRAAAAVGIDGLFAETHIDPKNALSDGANMLKPDELEHLVTDMLKIQNLF train_WT_idx002467 train +l-lactate [Mn+2] MASSSSFTYYCPPSSSPVWSEPLYSLRPEHARERLQDDSVETVTSIEQAKVEEKIQEVFSSYKFNHLVPRLVLQREKHFHYLKRGLRQLTDAYECLDASRPWLCYWILHSLELLDEPIPQIVATDVCQFLELCQSPDGGFGGGPGQYPHLAPTYAAVNALCIIGTEEAYNVINREKLLQYLYSLKQPDGSFLMHVGGEVDVRSAYCAASVASLTNIITPDLFEGTAEWIARCQNWEGGIGGVPGMEAHGGYTFCGLAALVILKKERSLNLKSLLQWVTSRQMRFEGGFQGRCNKLVDGCYSFWQAGLLPLLHRALHAQGDPALSMSHWMFHQQALQEYILMCCQCPAGGLLDKPGKSRDFYHTCYCLSGLSIAQHFGSGAMLHDVVMGVPENVLQPTHPVYNIGPDKVIQATTHFLQKPVPGFEECEDAVTSDPATD train_WT_idx002469 train +l-lactate [Mn+2] MAATEGVGESAPGGEPGQPEQPPPPPPPPPAQQPQEEEMAAEAGEAAASPMDDGFLSLDSPTYVLYRDRAEWADIDPVPQNDGPSPVVQIIYSEKFRDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLRSLQKDLQEEMNYIIAIIEEQPKNYQVWHHRRVLVEWLKDPSQELEFIADILNQDAKNYHAWQHRQWVIQEFRLWDNELQYVDQLLKEDVRNNSVWNQRHFVISNTTGYSDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSRYPNLLNQLLDLQPSHSSPYLIAFLVDIYEDMLENQCDNKEDILNKALELCEILAKEKDTIRKEYWRYIGRSLQSKHSRESDIPASV train_WT_idx002470 train +hexacyanoferrate(iii) C=C(OP(=O)(O)O)C(=O)O MRKIVINGGLPLQGEITISGAKNSVVALIPAIILADDVVTLDCVPDISDVASLVEIMELMGATVKRYDDVLEIDPRGVQNIPMPYGKINSLRASYYFYGSLLGRFGEATVGLPGGCDLGPRPIDLHLKAFEAMGATASYEGDNMKLSAKDTGLHGASIYMDTVSVGATINTMIAAVKANGRTIIENAAREPEIIDVATLLNNMGAHIRGAGTNIIIIDGVERLHGTRHQVIPDRIEAGTYISLAAAVGKGIRINNVLYEHLEGFVAKLEEMGVRMTVSEDSIFVEEQSNLKAINIKTAPYPGFATDLQQPLTPLLLRANGRGTIVDTIYEKRVNHVFELAKMDADISTTNGHILYTGGRDLRGASVKATDLRAGAALVIAGLMAEGKTEITNIEFILRGYSDIIEKLRNLGADIRLVED train_WT_idx002471 train +ammonium sulfate CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O MDKIVIKGGNKLTGEVKVEGAKNAVLPILTASLLASDKPSKLVNVPALSDVETINNVLTTLNADVTYKKDENAVVVDATKTLNEEAPYEYVSKMRASILVMGPLLARLGHAIVALPGGCAIGSRPIEQHIKGFEALGAEIHLENGNIYANAKDGLKGTSIHLDFPSVGATQNIIMAASLAKGKTLIENAAKEPEIVDLANYINEMGGRITGAGTDTITINGVESLHGVEHAIIPDRIEAGTLLIAGAITRGDIFVRGAIKEHMASLVYKLEEMGVELDYQEDGIRVRAEGELQPVDIKTLPHPGFPTDMQSQMMALLLTANGHKVVTETVFENRFMHVAEFKRMNANINVEGRSAKLEGKSQLQGAQVKATDLRAAAALILAGLVADGKTSVTELTHLDRGYVDLHGKLKQLGADIERIND train_WT_idx002472 train +ammonium sulfate C[S+](CCCN)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MDYGMYFFEHVTPYETLVRRMERVIASGKTPFQDYFLFESKGFGKVLILDKDVQSTERDEYIYHETLVHPAMLTHPEPKRVLIVGGGEGATLREVLKHPTVEKAVMVDIDGELVEVAKRHMPEWHQGAFDDPRAVLVIDDARAYLERTEERYDVVIIDLTDPVGEDNPARLLYTVEFYRLVKAHLNPGGVMGMQAGMILLTHHRVHPVVHRTVREAFRYVRSYKNHIPGFFLNFGFLLASDAFDPAAFSEGVIEARIRERNLALRHLTAPYLEAMFVLPKDLLEALEKETMVSTDQNPFYVTPEGEARQAPYKG train_WT_idx002474 train +ammonium sulfate Cc1ncc(COP(=O)(O)O)c(C=O)c1O MAATTTTSSSSRIAYSRHNIPGLHSDSLNPKSISFSSNLHTFSLKSSGSRRQLYSRRTGAVVIMQSMDKVEVDISLSPRVNSVKPSKTVAITDQATALVQAGVPVIRLAAGEPDFDTPAPIVEAGINAIREGHTRYTPNAGTMELRSAISHKLKEENGLSYTPDQILVSNGAKQSIIQAVLAVCSPGDEVLIPAPYWVSYPEMARLADATPVILPTSISEDFLLDPKLLESKLTEKSRLLILCSPSNPTGSVYPRKLLEQIAEIVARHPRLLVISDEIYEHIIYAPATHTSFASLPGMWDRTLTVNGFSKAFAMTGWRLGYIAGPKHFIAACNKIQSQFTSGASSISQKAAVAALGLGYAGGELVATMVKSFRERRDYLVKSFGEIEGVKISEPRGAFYLFIDLSSYYGVEVDGFGSINNSESLCRYLLDKAQVALVPGDAFGDDTCIRISYAASLSTLQAAVERIKKALVTIKPPVPV train_WT_idx002479 train +phenazine ethosulfate O=C(O)CCC(=O)C(=O)O MASQSSVAVISSAAARGESFPDSKKPIGSVRFQQPLRLSFSYCKSGNMSSRICAMAKPNDAETLSSSVDMSLSPRVQSLKPSKTMVITDLAATLVQSGVPVIRLAAGEPDFDTPKVVAEAGINAIREGFTRYTLNAGITELREAICRKLKEENGLSYAPDQILVSNGAKQSLLQAVLAVCSPGDEVIIPAPYWVSYTEQARLADATPVVIPTKISNNFLLDPKDLESKLTEKSRLLILCSPSNPTGSVYPKSLLEEIARIIAKHPRLLVLSDEIYEHIIYAPATHTSFASLPDMYERTLTVNGFSKAFAMTGWRLGYLAGPKHIVAACSKLQGQVSSGASSIAQKAGVAALGLGKAGGETVAEMVKAYRERRDFLVKSLGDIKGVKISEPQGAFYLFIDFSAYYGSEAEGFGLINDSSSLALYFLDKFQVAMVPGDAFGDDSCIRISYATSLDVLQAAVEKIRKALEPLRATVSV train_WT_idx002480 train +phenazine ethosulfate O=C(O)CCC(=O)C(=O)O MDSVFSNVARAPEDPILGVTVAYNNDPSPVKINLGVGAYRTEEGKPLVLDVVRKAEQQLVNDPSRVKEYIPIVGISDFNKLSAKLILGADSPAITESRVTTVQCLSGTGSLRVGAEFLKTHYHQSVIYIPKPTWGNHPKVFNLAGLSVEYFRYYDPATRGLDFKGLLEDLGAAPSGAIVLLHACAHNPTGVDPTSEQWEQIRQLMRSKSLLPFFDSAYQGFASGSLDTDAQSVRTFVADGGECLIAQSYAKNMGLYGERVGALSIVCKSADVASKVESQVKLVVRPMYSSPPIHGASIVATILKSSDMYNNWTIELKEMADRIKSMRQQLFEAIQARGTPGDWSHIIKQIGMFTFTGLNKEQVEFMTKEFHIYMTSDGRISMAGLSSKTVPHLADAMHAAVTRLG train_WT_idx002481 train +phenazine ethosulfate O=C(O)CCC(=O)C(=O)O MATEQTAITRATFDEVILPVYAPADFIPVKGKGSRVWDQQGKEYIDFAGGIAVTALGHCHPALVEALKSQGETLWHTSNVFTNEPALRLGRKLIDATFAERVLFMNSGTEANETAFKLARHYACVRHSPFKTKIIAFHNAFHGRSLFTVSVGGQPKYSDGFGPKPADIIHVPFNDLHAVKAVMDDHTCAVVVEPIQGEGGVQAATPEFLKGLRDLCDEHQALLVFDEVQCGMGRTGDLFAYMHYGVTPDILTSAKALGGGFPVSAMLTTQEIASAFHVGSHGSTYGGNPLACAVAGAAFDIINTPEVLQGIHTKRQQFVQHLQAIDEQFDIFSDIRGMGLLIGAELKPKYKGRARDFLYAGAEAGVMVLNAGADVMRFAPSLVVEEADIHEGMQRFAQAVGKVVA train_WT_idx002483 train +methanol N[C@@H](Cc1ccc(O)cc1)C(=O)O MSSWDVSMSNHAGLVFNPIRTVSDNAKPSPSPKPIIKLSVGDPTLDKNLLTSAAQIKKLKEAIDSQECNGYFPTVGSPEAREAVATWWRNSFVHKEELKSTIVKDNVVLCSGGSHGILMAITAICDAGDYALVPQPGFPHYETVCKAYGIGMHFYNCRPENDWEADLDEIRRLKDDKTKLLIVTNPSNPCGSNFSRKHVEDIVRLAEELRLPLFSDEIYAGMVFKGKDPNATFTSVADFETTVPRVILGGTAKNLVVPGWRLGWLLYVDPHGNGPSFLEGLKRVGMLVCGPCTVVQAALGEALLNTPQEHLDQIVAKIEESAMYLYNHIGECIGLAPTMPRGAMYLMSRIDLEKYRDIKTDVEFFEKLLEEENVQVLPGTIFHAPGFTRLTTTRPVEVYREAVERIKAFCQRHAAV train_WT_idx002484 train +methanol CC(C)CC(=O)C(=O)O MSSWDVSMSNHAGLVFNPIRTVSDNAKPSPSPKPIIKLSVGDPTLDKNLLTSAAQIKKLKEAIDSQECNGYFPTVGSPEAREAVATWWRNSFVHKEELKSTIVKDNVVLCSGGSHGILMAITAICDAGDYALVPQPGFPHYETVCKAYGIGMHFYNCRPENDWEADLDEIRRLKDDKTKLLIVTNPSNPCGSNFSRKHVEDIVRLAEELRLPLFSDEIYAGMVFKGKDPNATFTSVADFETTVPRVILGGTAKNLVVPGWRLGWLLYVDPHGNGPSFLEGLKRVGMLVCGPCTVVQAALGEALLNTPQEHLDQIVAKIEESAMYLYNHIGECIGLAPTMPRGAMYLMSRIDLEKYRDIKTDVEFFEKLLEEENVQVLPGTIFHAPGFTRLTTTRPVEVYREAVERIKAFCQRHAAV train_WT_idx002485 train +methanol N=C(O)CC[C@H](N)C(=O)O MCGIVGAIAQRDVAEILLEGLRRLEYRGYDSAGLAVVDAEGHMTRLRRLGKVQMLAQAAEEHPLHGGTGIAHTRWATHGEPSEVNAHPHVSEHIVVVHNGIIENHEPLREELKARGYTFVSETDTEVIAHLVNWELKQGGTLREAVLRAIPQLRGAYGTVIMDSRHPDTLLAARSGSPLVIGLGMGENFIASDQLALLPVTRRFIFLEEGDIAEITRRSVNIFDKTGAEVKRQDIESNLQYDAGDKGIYRHYMQKEIYEQPNAIKNTLTGRISHGQVDLSELGPNADELLSKVEHIQILACGTSYNSGMVSRYWFESLAGIPCDVEIASEFRYRKSAVRRNSLMITLSQSGETADTLAGLRLSKELGYLGSLAICNVPGSSLVRESDLALMTNAGTEIGVASTKAFTTQLTVLLMLVAKLSRLKGLDASIEHDIVHGLQALPSRIEQMLSQDKRIEALAEDFSDKHHALFLGRGDQYPIALEGALKLKEISYIHAEAYAAGELKHGPLALIDADMPVIVVAPNNELLEKLKSNIEEVRARGGQLYVFADQDAGFVSSDNMHIIEMPHVEEVIAPIFYTVPLQLLAYHVALIKGTDVDQPRNLAKSVTVE train_WT_idx002486 train +methanol N[C@@H](CC(=O)O)C(=O)O MSNNEFHQRRLSATPRGVGVMCNFFAQSAENATLKDVEGNEYIDFAAGIAVLNTGHRHPDLVAAVEQQLQQFTHTAYQIVPYESYVTLAEKINALAPVSGQAKTAFFTTGAEAVENAVKIARAHTGRPGVIAFSGGFHGRTYMTMALTGKVAPYKIGFGPFPGSVYHVPYPSDLHGISTQDSLDAIERLFKSDIEAKQVAAIIFEPVQGEGGFNVAPKELVAAIRRLCDEHGIVMIADEVQSGFARTGKLFAMDHYADKPDLMTMAKSLAGGMPLSGVVGNANIMDAPAPGGLGGTYAGNPLAVAAAHAVLNIIDKESLCERANQLGQRLKNTLIDAKESVPAIAAVRGLGSMIAVEFNDPQTGEPSAAIAQKIQQRALAQGLLLLTCGAYGNVIRFLYPLTIPDAQFDAAMKILQDALSD train_WT_idx002489 train +d-glucose N[C@@H](CC(=O)O)C(=O)O MNSNKELMQRRSQAIPRGVGQIHPIFADRAENCRVWDVEGREYLDFAGGIAVLNTGHLHPKVVAAVEAQLKKLSHTCFQVLAYEPYLELCEIMNQKVPGDFAKKTLLVTTGSEAVENAVKIARAATKRSGTIAFSGAYHGRTHYTLALTGKVNPYSAGMGLMPGHVYRALYPCPLHGISEDDAIASIHRIFKNDAAPEDIAAIVIEPVQGEGGFYASSPAFMQRLRALCDEHGIMLIADEVQSGAGRTGTLFAMEQMGVAPDLTTFAKSIAGGFPLAGVTGRAEVMDAVAPGGLGGTYAGNPIACVAALEVLKVFEQENLLQKANDLGQKLKDGLLAIAEKHPEIGDVRGLGAMIAIELFEDGDHNKPDAKLTAEIVARARDKGLILLSCGPYYNVLRILVPLTIEDAQIRQGLEIISQCFDEAKQ train_WT_idx002490 train +o2 O=C(O)CCC(=O)C(=O)O MSNNEFHQRRLSATPRGVGVMCNFFAQSAENATLKDVEGNEYIDFAAGIAVLNTGHRHPDLVAAVEQQLQQFTHTAYQIVPYESYVTLAEKINALAPVSGQAKTAFFTTGAEAVENAVKIARAHTGRPGVIAFSGGFHGRTYMTMALTGKVAPYKIGFGPFPGSVYHVPYPSDLHGISTQDSLDAIERLFKSDIEAKQVAAIIFEPVQGEGGFNVAPKELVAAIRRLCDEHGIVMIADEVQSGFARTGKLFAMDHYADKPDLMTMAKSLAGGMPLSGVVGNANIMDAPAPGGLGGTYAGNPLAVAAAHAVLNIIDKESLCERANQLGQRLKNTLIDAKESVPAIAAVRGLGSMIAVEFNDPQTGEPSAAIAQKIQQRALAQGLLLLTCGAYGNVIRFLYPLTIPDAQFDAAMKILQDALSD train_WT_idx002491 train +maltose O=C(O)CCC(=O)C(=O)O MNSNKELMQRRSQAIPRGVGQIHPIFADRAENCRVWDVEGREYLDFAGGIAVLNTGHLHPKVVAAVEAQLKKLSHTCFQVLAYEPYLELCEIMNQKVPGDFAKKTLLVTTGSEAVENAVKIARAATKRSGTIAFSGAYHGRTHYTLALTGKVNPYSAGMGLMPGHVYRALYPCPLHGISEDDAIASIHRIFKNDAAPEDIAAIVIEPVQGEGGFYASSPAFMQRLRALCDEHGIMLIADEVQSGAGRTGTLFAMEQMGVAPDLTTFAKSIAGGFPLAGVTGRAEVMDAVAPGGLGGTYAGNPIACVAALEVLKVFEQENLLQKANDLGQKLKDGLLAIAEKHPEIGDVRGLGAMIAIELFEDGDHNKPDAKLTAEIVARARDKGLILLSCGPYYNVLRILVPLTIEDAQIRQGLEIISQCFDEAKQ train_WT_idx002492 train +d-glucose C[C@H](N)C(=O)O MIRASKRALSVEYAIRDVVLPARELEKKGIKVIRLNIGDPVKFDFQPPEHMKEAYCKAIKEGHNYYGDSEGLPELRKAIVEREKRKNGVDITPDDVRVTAAVTEALQLIFGALLDPGDEILVPGPSYPPYTGLVKFYGGKPVEYRTIEEEDWQPDIDDIRKKITDRTKAIAVINPNNPTGALYDKKTLEEILNIAGEYEIPVISDEIYDLMTYEGEHISPGSLTKDVPVIVMNGLSKVYFATGWRLGYMYFVDPENKLSEVREAIDRLARIRLCPNTPAQFAAIAGLTGPMDYLKEYMKKLKERRDYIYKRLNEIPGISTTKPQGAFYIFPKIEVGPWKNDKEFVLDVLHNAHVLFVHGSGFGEYGAGHFRAVFLPPIEILEEAMDRFEKFMKERLKE train_WT_idx002493 train +d-glucose N[C@@H](CCC(=O)O)C(=O)O MIRASKRALSVEYAIRDVVLPARELEKKGIKVIRLNIGDPVKFDFQPPEHMKEAYCKAIKEGHNYYGDSEGLPELRKAIVEREKRKNGVDITPDDVRVTAAVTEALQLIFGALLDPGDEILVPGPSYPPYTGLVKFYGGKPVEYRTIEEEDWQPDIDDIRKKITDRTKAIAVINPNNPTGALYDKKTLEEILNIAGEYEIPVISDEIYDLMTYEGEHISPGSLTKDVPVIVMNGLSKVYFATGWRLGYMYFVDPENKLSEVREAIDRLARIRLCPNTPAQFAAIAGLTGPMDYLKEYMKKLKERRDYIYKRLNEIPGISTTKPQGAFYIFPKIEVGPWKNDKEFVLDVLHNAHVLFVHGSGFGEYGAGHFRAVFLPPIEILEEAMDRFEKFMKERLKE train_WT_idx002494 train +d-glucose C[C@H](N)C(=O)O MSSWDVSMSNHAGLVFNPIRTVSDNAKPSPSPKPIIKLSVGDPTLDKNLLTSAAQIKKLKEAIDSQECNGYFPTVGSPEAREAVATWWRNSFVHKEELKSTIVKDNVVLCSGGSHGILMAITAICDAGDYALVPQPGFPHYETVCKAYGIGMHFYNCRPENDWEADLDEIRRLKDDKTKLLIVTNPSNPCGSNFSRKHVEDIVRLAEELRLPLFSDEIYAGMVFKGKDPNATFTSVADFETTVPRVILGGTAKNLVVPGWRLGWLLYVDPHGNGPSFLEGLKRVGMLVCGPCTVVQAALGEALLNTPQEHLDQIVAKIEESAMYLYNHIGECIGLAPTMPRGAMYLMSRIDLEKYRDIKTDVEFFEKLLEEENVQVLPGTIFHAPGFTRLTTTRPVEVYREAVERIKAFCQRHAAV train_WT_idx002496 train +d-xylose N[C@@H](CCC(=O)O)C(=O)O MVSLMFFSSASPLCSSPSKIPKASLDFEMKKLGGSTKLVRNVNLEKLKNNYLFPEINRRELEHIEKHPNVQLISLGTGDTTEPIPEQITSHMSNFAHGLSTVEGYRGYGLEQGNKTLRKAIAETFYRDLHVKSNEVFVSDGAQSDISRLQLLLGSNVTIAVQDPTFPAYIDSSVIIGQTGHFHEKTKKYQNVVYMPCGPNNSFFPDLAMTPRTDVIFFCSPNNPTGYVASRKQLHQLVDFAKTNGSIIIFDSAYAAFIEDGSPRSIYEIPGAREVAIEVSSFSKFAGFTGVRLGWSIIPDELLYSNGFPIINDFHRIVTTSFNGASNIAQAGGLACLSSGGLKEIRSVNNYYKENRKILMDTLVSLGLKVYGGVNAPYLWVHFKGSKSWDVFNEILENTHIITVPGSGFGPGGEEYLRISGFGRRDHIVEASKRLQNFFNTRTKHFTYLSSTSNTN train_WT_idx002498 train +d-xylose O=C(O)CCC(=O)C(=O)O MGYTLWNDQIVKDEEVKIDKEDRGYQFGDGVYEVVKVYNGEMFTVNEHIDRLYASAEKIRITIPYTKDKFHQLLHELVEKNELNTGHIYFQVTRGTSPRAHQFPENTVKPVIIGYTKENPRPLENLEKGVKATFVEDIRWLRCDIKSLNLLGAVLAKQEAHEKGCYEAILHRNNTVTEGSSSNVFGIKDGILYTHPANNMILKGITRDVVIACANEINMPVKEIPFTTHEALKMDELFVTSTTSEITPVIEIDGKLIRDGKVGEWTRKLQKQFETKIPKPLHI train_WT_idx002499 train +d-glucono-1,5-lactone CC(=O)C(=O)[O-] MMRYPEHADPVITLTAGPVNAYPEVLRGLGRTVLYDYDPAFQLLYEKVVDKAQKAMRLSNKPVILHGEPVLGLEAAAASLISPDDVVLNLASGVYGKGFGYWAKRYSPHLLEIEVPYNEAIDPQAVADMLKAHPEITVVSVCHHDTPSGTINPIDAIGALVSAHGAYLIVDAVSSFGGMKTHPEDCKADIYVTGPNKCLGAPPGLTMMGVSERAWAKMKANPLAPRASMLSIVDWENAWSRDKPFPFTPSVSEINGLDVALDLYLNEGPEAVWARHALTAKAMRAGVTAMGLSVWAASDSIASPTTTAVRTPDGVDEKALRQAARARYGVVFSSGRGETLGKLTRIGHMGPTAQPIYAIAALTALGGAMNAAGRKLAIGKGIEAALAVIDADA train_WT_idx002500 train +d-allose C[C@H](N)C(=O)O MMRYPEHADPVITLTAGPVNAYPEVLRGLGRTVLYDYDPAFQLLYEKVVDKAQKAMRLSNKPVILHGEPVLGLEAAAASLISPDDVVLNLASGVYGKGFGYWAKRYSPHLLEIEVPYNEAIDPQAVADMLKAHPEITVVSVCHHDTPSGTINPIDAIGALVSAHGAYLIVDAVSSFGGMKTHPEDCKADIYVTGPNKCLGAPPGLTMMGVSERAWAKMKANPLAPRASMLSIVDWENAWSRDKPFPFTPSVSEINGLDVALDLYLNEGPEAVWARHALTAKAMRAGVTAMGLSVWAASDSIASPTTTAVRTPDGVDEKALRQAARARYGVVFSSGRGETLGKLTRIGHMGPTAQPIYAIAALTALGGAMNAAGRKLAIGKGIEAALAVIDADA train_WT_idx002501 train +d-mannoheptose Cc1ncc(CO)c(CN)c1O MMRYPEHADPVITLTAGPVNAYPEVLRGLGRTVLYDYDPAFQLLYEKVVDKAQKAMRLSNKPVILHGEPVLGLEAAAASLISPDDVVLNLASGVYGKGFGYWAKRYSPHLLEIEVPYNEAIDPQAVADMLKAHPEITVVSVCHHDTPSGTINPIDAIGALVSAHGAYLIVDAVSSFGGMKTHPEDCKADIYVTGPNKCLGAPPGLTMMGVSERAWAKMKANPLAPRASMLSIVDWENAWSRDKPFPFTPSVSEINGLDVALDLYLNEGPEAVWARHALTAKAMRAGVTAMGLSVWAASDSIASPTTTAVRTPDGVDEKALRQAARARYGVVFSSGRGETLGKLTRIGHMGPTAQPIYAIAALTALGGAMNAAGRKLAIGKGIEAALAVIDADA train_WT_idx002502 train +o2 N[C@@H](CCC(=O)O)C(=O)O MEKPIFVTQPNLPPLEEFIPYLEIIWQNKQFTNNGPMHQKLEKKLCEFLGVEYISLFNNGTIALITAVQALGVKGEVITTPYSFVATAHSLVLNGLKPVFVDIDPKTLNIDPRRIEEAITPETQAIMPVHCYGNPCDTQAIADIAQKYNLKVIYDAAHAFGVEDDDGSVLRHGDLSVLSFHATKVFSTFEGGAIVCNSKEMKEKIDRLKNFGYIDETNINIIGSNGKMSEVNAAFGLLQLEHMDTFLRGRMNADMFYRQKLKDITGISIVIPSGQKISNFSYFPILVESDFPLSRDELFNYLKNQNIFARRYFYPVIPDFQAYLNVGEVCDVKNAREIASKVLCLPMHAELSSDILEYIVSTIREIK train_WT_idx002503 train +o2 NCCCC[C@H](N)C(=O)O MVSLMFFSSASPLCSSPSKIPKASLDFEMKKLGGSTKLVRNVNLEKLKNNYLFPEINRRELEHIEKHPNVQLISLGTGDTTEPIPEQITSHMSNFAHGLSTVEGYRGYGLEQGNKTLRKAIAETFYRDLHVKSNEVFVSDGAQSDISRLQLLLGSNVTIAVQDPTFPAYIDSSVIIGQTGHFHEKTKKYQNVVYMPCGPNNSFFPDLAMTPRTDVIFFCSPNNPTGYVASRKQLHQLVDFAKTNGSIIIFDSAYAAFIEDGSPRSIYEIPGAREVAIEVSSFSKFAGFTGVRLGWSIIPDELLYSNGFPIINDFHRIVTTSFNGASNIAQAGGLACLSSGGLKEIRSVNNYYKENRKILMDTLVSLGLKVYGGVNAPYLWVHFKGSKSWDVFNEILENTHIITVPGSGFGPGGEEYLRISGFGRRDHIVEASKRLQNFFNTRTKHFTYLSSTSNTN train_WT_idx002504 train +1,4-benzoquinone O=C(O)CCC(=O)C(=O)O MSSTHQLVSSMISSSSSTFLAPSNFNLRTRNACLPMAKRVNTCKCVATPQEKIEYKTKVSRNSNMSKLQAGYLFPEIARRRSAHLLKYPDAQVISLGIGDTTEPIPEVITSAMAKKAHELSTIEGYSGYGAEQGAKPLRAAIAKTFYGGLGIGDDDVFVSDGAKCDISRLQVMFGSNVTIAVQDPSYPAYVDSSVIMGQTGQFNTDVQKYGNIEYMRCTPENGFFPDLSTVGRTDIIFFCSPNNPTGAAATREQLTQLVEFAKKNGSIIVYDSAYAMYMSDDNPRSIFEIPGAEEVAMETASFSKYAGFTGVRLGWTVIPKKLLYSDGFPVAKDFNRIICTCFNGASNISQAGALACLTPEGLEAMHKVIGFYKENTNIIIDTFTSLGYDVYGGKNAPYVWVHFPNQSSWDVFAEILEKTHVVTTPGSGFGPGGEGFVRVSAFGHRENILEACRRFKQLYK train_WT_idx002505 train +1,4-benzoquinone N[C@@H](CCCC(=O)O)C(=O)O MNYARFITAASAARNPSPIRTMTDILSRGPKSMISLAGGLPNPNMFPFKTAVITVENGKTIQFGEEMMKRALQYSPSAGIPELLSWLKQLQIKLHNPPTIHYPPSQGQMDLCVTSGSQQGLCKVFEMIINPGDNVLLDEPAYSGTLQSLHPLGCNIINVASDESGIVPDSLRDILSRWKPEDAKNPQKNTPKFLYTVPNGNNPTGNSLTSERKKEIYELARKYDFLIIEDDPYYFLQFNKFRVPTFLSMDVDGRVIRADSFSKIISSGLRIGFLTGPKPLIERVILHIQVSTLHPSTFNQLMISQLLHEWGEEGFMAHVDRVIDFYSNQKDAILAAADKWLTGLAEWHVPAAGMFLWIKVKGINDVKELIEEKAVKMGVLMLPGNAFYVDSSAPSPYLRASFSSASPEQMDVAFQVLAQLIKESL train_WT_idx002506 train +1,4-benzoquinone CSCC[C@H](N)C(=O)O MNYARFITAASAARNPSPIRTMTDILSRGPKSMISLAGGLPNPNMFPFKTAVITVENGKTIQFGEEMMKRALQYSPSAGIPELLSWLKQLQIKLHNPPTIHYPPSQGQMDLCVTSGSQQGLCKVFEMIINPGDNVLLDEPAYSGTLQSLHPLGCNIINVASDESGIVPDSLRDILSRWKPEDAKNPQKNTPKFLYTVPNGNNPTGNSLTSERKKEIYELARKYDFLIIEDDPYYFLQFNKFRVPTFLSMDVDGRVIRADSFSKIISSGLRIGFLTGPKPLIERVILHIQVSTLHPSTFNQLMISQLLHEWGEEGFMAHVDRVIDFYSNQKDAILAAADKWLTGLAEWHVPAAGMFLWIKVKGINDVKELIEEKAVKMGVLMLPGNAFYVDSSAPSPYLRASFSSASPEQMDVAFQVLAQLIKESL train_WT_idx002507 train +2,6-dichloroindophenol CC(C)C[C@H](N)C(=O)O MKPLSWSEAFGKGAGRIQASTIRELLKLTQRPGILSFAGGLPAPELFPKEEAAEAAARILREKGEVALQYSPTEGYAPLRAFVAEWIGVRPEEVLITTGSQQALDLVGKVFLDEGSPVLLEAPSYMGAIQAFRLQGPRFLTVPAGEEGPDLDALEEVLKRERPRFLYLIPSFQNPTGGLTPLPARKRLLQMVMERGLVVVEDDAYRELYFGEARLPSLFELAREAGYPGVIYLGSFSKVLSPGLRVAFAVAHPEALQKLVQAKQGADLHTPMLNQMLVHELLKEGFSERLERVRRVYREKAQAMLHALDREVPKEVRYTRPKGGMFVWMELPKGLSAEGLFRRALEENVAFVPGGPFFANGGGENTLRLSYATLDREGIAEGVRRLGRALKGLLALV train_WT_idx002510 train +glycolate CC(C)C(=O)C(=O)O MAAAALGQIWARKLLSVPWLLCGPRRYASSSFKAADLQLEMTQKPHKKPGPGEPLVFGKTFTDHMLMVEWNDKGWGQPRIQPFQNLTLHPASSSLHYSLQLFEGMKAFKGKDQQVRLFRPWLNMDRMLRSAMRLCLPSFDKLELLECIRRLIEVDKDWVPDAAGTSLYVRPVLIGNEPSLGVSQPTRALLFVILCPVGAYFPGGSVTPVSLLADPAFIRAWVGGVGNYKLGGNYGPTVLVQQEALKRGCEQVLWLYGPDHQLTEVGTMNIFVYWTHEDGVLELVTPPLNGVILPGVVRQSLLDMAQTWGEFRVVERTITMKQLLRALEEGRVREVFGSGTACQVCPVHRILYKDRNLHIPTMENGPELILRFQKELKEIQYGIRAHEWMFPV train_WT_idx002512 train +glycolate CC(C)[C@H](N)C(=O)O MAAAALGQIWARKLLSVPWLLCGPRRYASSSFKAADLQLEMTQKPHKKPGPGEPLVFGKTFTDHMLMVEWNDKGWGQPRIQPFQNLTLHPASSSLHYSLQLFEGMKAFKGKDQQVRLFRPWLNMDRMLRSAMRLCLPSFDKLELLECIRRLIEVDKDWVPDAAGTSLYVRPVLIGNEPSLGVSQPTRALLFVILCPVGAYFPGGSVTPVSLLADPAFIRAWVGGVGNYKLGGNYGPTVLVQQEALKRGCEQVLWLYGPDHQLTEVGTMNIFVYWTHEDGVLELVTPPLNGVILPGVVRQSLLDMAQTWGEFRVVERTITMKQLLRALEEGRVREVFGSGTACQVCPVHRILYKDRNLHIPTMENGPELILRFQKELKEIQYGIRAHEWMFPV train_WT_idx002513 train +glycolate N[C@@H](CO)C(=O)O MDYMYGPGRHHLFVPGPVNIPEPVIRAMNRNNEDYRSPAIPALTKTLLEDVKKIFKTTSGTPFLFPTTGTGAWESALTNTLSPGDRIVSFLIGQFSLLWIDQQKRLNFNVDVVESDWGQGANLQVLASKLSQDENHTIKAICIVHNETATGVTNDISAVRTLLDHYKHPALLLVDGVSSICALDFRMDEWGVDVALTGSQKALSLPTGLGIVCASPKALEATKTSKSLKVFFDWNDYLKFYKLGTYWPYTPSIQLLYGLRAALDLIFEEGLENIIARHARLGKATRLAVEAWGLKNCTQKEEWISNTVTAVMVPPHIDGSEIVRRAWQRYNLSLGLGLNKVAGKVFRIGHLGNVNELQLLGCLAGVEMILKDVGYPVVMGSGVAAASTYLQHHIPLIPSRI train_WT_idx002514 train +glycolate C[C@H](N)C(=O)O MDYMYGPGRHHLFVPGPVNIPEPVIRAMNRNNEDYRSPAIPALTKTLLEDVKKIFKTTSGTPFLFPTTGTGAWESALTNTLSPGDRIVSFLIGQFSLLWIDQQKRLNFNVDVVESDWGQGANLQVLASKLSQDENHTIKAICIVHNETATGVTNDISAVRTLLDHYKHPALLLVDGVSSICALDFRMDEWGVDVALTGSQKALSLPTGLGIVCASPKALEATKTSKSLKVFFDWNDYLKFYKLGTYWPYTPSIQLLYGLRAALDLIFEEGLENIIARHARLGKATRLAVEAWGLKNCTQKEEWISNTVTAVMVPPHIDGSEIVRRAWQRYNLSLGLGLNKVAGKVFRIGHLGNVNELQLLGCLAGVEMILKDVGYPVVMGSGVAAASTYLQHHIPLIPSRI train_WT_idx002515 train +glycolate O=C(O)C(=O)Cc1ccc([O-])cc1 MDSYVIQTDVDDSLSSVLDVHVNIGGRNSVQGRKKGRKARWDVRPSDMSNKTFNPIRAIVDNMKVQPNPNKTVISLSIGDPTVFGNLPTDPEVTQAMKDALDSGKYNGYAPSIGYLSSREEVASYYHCHEAPLEAKDVILTSGCSQAIELCLAVLANPGQNILIPRPGFSLYRTLAESMGIEVKLYNLLPEKSWEIDLKQLESLIDEKTACLVVNNPSNPCGSVFSKRHLQKILAVAERQCVPILADEIYGDMVFSDCKYEPLANLSTNVPILSCGGLAKRWLVPGWRLGWILIHDRRDIFGNEIRDGLVKLSQRILGPCTIVQGALKSILQRTPQEFYHDTLSFLKSNADLCYGALAAIPGLQPVRPSGAMYLMVGIEMEHFPEFENDVEFTERLIAEQAVHCLPATCFEYPNFFRVVITVPEVMMLEACSRIQEFCEQHYHCAEGSQEECDK train_WT_idx002517 train +glycolate O=C(O)C(=O)COP(=O)(O)O MAQIFNFSSGPAMLPAEVLKQAQQELRDWNGLGTSVMEVSHRGKEFIQVAEEAEKDFRDLLNVPSNYKVLFCHGGGRGQFAAVPLNILGDKTTADYVDAGYWAASAIKEAKKYCTPNVFDAKVTVDGLRAVKPMREWQLSDNAAYMHYCPNETIDGIAIDETPDFGADVVVAADFSSTILSRPIDVSRYGVIYAGAQKNIGPAGLTIVIVREDLLGKANIACPSILDYSILNDNGSMFNTPPTFAWYLSGLVFKWLKANGGVAEMDKINQQKAELLYGVIDNSDFYRNDVAKANRSRMNVPFQLADSALDKLFLEESFAAGLHALKGHRVVGGMRASIYNAMPLEGVKALTDFMVEFERRHG train_WT_idx002518 train +glycolate C[C@H](N)C(=O)O MIYDFTTKISRKNLGSLKWDLMYSQNPEVGNEVVPLSVADMEFKNPPELIEGLKKYLDETVLGYTGPTEEYKKTVKKWMKDRHQWDIETDWIINTAGVVPAVFNAVREFTKPGDGVIIITPVYYPFFMAIKNQERKIIECELLEKDGYYTIDFEKLEKLSKDKNNKALLFCSPHNPVGRVWKKDELQKIKDIVLKSDLMLWSDEIHFDLIMPGYEHTVFQSIDEQLADKTITFTAPSKTFNIAGMGMSNIIIKNPDIRERFTKSRDITSGMPFTTLGYKACEICYKECGKWLDGCIKVIDKNQRIVKDFFEVNHPEIKAPLIEGTYLQWIDFRALKMDHKAMEEFMIHKAQIFFDEGYIFGDGGIGFERINLAAPSSVIQESLERLNKALKDLKNRHLK train_WT_idx002519 train +glyoxylate C[C@@H](N)C(=O)O MIYDFTTKISRKNLGSLKWDLMYSQNPEVGNEVVPLSVADMEFKNPPELIEGLKKYLDETVLGYTGPTEEYKKTVKKWMKDRHQWDIETDWIINTAGVVPAVFNAVREFTKPGDGVIIITPVYYPFFMAIKNQERKIIECELLEKDGYYTIDFEKLEKLSKDKNNKALLFCSPHNPVGRVWKKDELQKIKDIVLKSDLMLWSDEIHFDLIMPGYEHTVFQSIDEQLADKTITFTAPSKTFNIAGMGMSNIIIKNPDIRERFTKSRDITSGMPFTTLGYKACEICYKECGKWLDGCIKVIDKNQRIVKDFFEVNHPEIKAPLIEGTYLQWIDFRALKMDHKAMEEFMIHKAQIFFDEGYIFGDGGIGFERINLAAPSSVIQESLERLNKALKDLKNRHLK train_WT_idx002520 train +glyoxylate C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MTTDDLAFDQRHIWHPYTSMTSPLPVYPVVSAEGCELILSDGRRLVDGMSSWWAAIHGYNHPQLNAAMKSQIDAMSHVMFGGITHAPAIELCRKLVAMTPQPLECVFLADSGSVAVEVAMKMALQYWQAKGEARQRFLTFRNGYHGDTFGAMSVCDPDNSMHSLWKGYLPENLFAPAPQSRMDGEWDERDMVGFARLMAAHRHEIAAVIIEPIVQGAGGMRMYHPEWLKRIRKICDREGILLIADEIATGFGRTGKLFACEHAEIAPDILCLGKALTGGTMTLSATLTTREVAETISNGEAGCFMHGPTFMGNPLACAAANASLAILESGDWQQQVADIEVQLREQLAPARDAEMVADVRVLGAIGVVETTHPVNMAALQKFFVEQGVWIRPFGKLIYLMPPYIILPQQLQRLTAAVNRAVQDETFFCQ train_WT_idx002522 train +glyoxylate C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MAAATGGLTPEQIIAVDGAHLWHPYSSIGREAVSPVVAVAAHGAWLTLIRDGQPIEVLDAMSSWWTAIHGHGHPALDQALTTQLRVMNHVMFGGLTHEPAARLAKLLVDITPAGLDTVFFSDSGSVSVEVAAKMALQYWRGRGLPGKRRLMTWRGGYHGDTFLAMSICDPHGGMHSLWTDVLAAQVFAPQVPRDYDPAYSAAFEAQLAQHAGELAAVVVEPVVQGAGGMRFHDPRYLHDLRDICRRYEVLLIFDEIATGFGRTGALFAADHAGVSPDIMCVGKALTGGYLSLAATLCTADVAHTISAGAAGALMHGPTFMANPLACAVSVASVELLLGQDWRTRITELAAGLTAGLDTARALPAVTDVRVCGAIGVIECDRPVDLAVATPAALDRGVWLRPFRNLVYAMPPYICTPAEITQITSAMVEVARLVGSLP train_WT_idx002523 train +o2 Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H](N)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O MAAATGGLTPEQIIAVDGAHLWHPYSSIGREAVSPVVAVAAHGAWLTLIRDGQPIEVLDAMSSWWTAIHGHGHPALDQALTTQLRVMNHVMFGGLTHEPAARLAKLLVDITPAGLDTVFFSDSGSVSVEVAAKMALQYWRGRGLPGKRRLMTWRGGYHGDTFLAMSICDPHGGMHSLWTDVLAAQVFAPQVPRDYDPAYSAAFEAQLAQHAGELAAVVVEPVVQGAGGMRFHDPRYLHDLRDICRRYEVLLIFDEIATGFGRTGALFAADHAGVSPDIMCVGKALTGGYLSLAATLCTADVAHTISAGAAGALMHGPTFMANPLACAVSVASVELLLGQDWRTRITELAAGLTAGLDTARALPAVTDVRVCGAIGVIECDRPVDLAVATPAALDRGVWLRPFRNLVYAMPPYICTPAEITQITSAMVEVARLVGSLP train_WT_idx002524 train +o2 Nc1ccccc1C(=O)C[C@H](N)C(=O)O MMFLRNHNSVGGAIRTAVVLQDLQFIVSNKSSALTGAVSSVHRQQIRTMSSTSNETMHNKFDLPKRYQGSTKSVWVEYIQLAAQYKPLNLGQGFPDYHAPKYALDALAAAANSPDPLANQYTRGFGHPRLVQALSKLYSQLVDRTINPMTEVLVTVGAYEALYATIQGHVDEGDEVIIIEPFFDCYEPMVKAAGGIPRFIPLKPNKTGGTISSADWVLDNNELEALFNEKTKMIIINTPHNPLGKVMDRAELEVVANLCKKWNVLCVSDEVYEHMVFEPFEHIRICTLPGMWERTITIGSAGKTFSLTGWKIGWAYGPEALLKNLQMVHQNCVYTCATPIQEAIAVGFETELKRLKSPECYFNSISGELMAKRDYMASFLAEVGMNPTVPQGGYFMVADWSSLDSKVDLTQETDARKDYRFTKWMTKSVGLQGIPPSAFYSEPNKHLGEDFVRYCFFKKDENLQKAAEILRKWKGSS train_WT_idx002525 train +(s)-2-hydroxyglutarate CCC(=O)C(=O)O MMFLRNHNSVGGAIRTAVVLQDLQFIVSNKSSALTGAVSSVHRQQIRTMSSTSNETMHNKFDLPKRYQGSTKSVWVEYIQLAAQYKPLNLGQGFPDYHAPKYALDALAAAANSPDPLANQYTRGFGHPRLVQALSKLYSQLVDRTINPMTEVLVTVGAYEALYATIQGHVDEGDEVIIIEPFFDCYEPMVKAAGGIPRFIPLKPNKTGGTISSADWVLDNNELEALFNEKTKMIIINTPHNPLGKVMDRAELEVVANLCKKWNVLCVSDEVYEHMVFEPFEHIRICTLPGMWERTITIGSAGKTFSLTGWKIGWAYGPEALLKNLQMVHQNCVYTCATPIQEAIAVGFETELKRLKSPECYFNSISGELMAKRDYMASFLAEVGMNPTVPQGGYFMVADWSSLDSKVDLTQETDARKDYRFTKWMTKSVGLQGIPPSAFYSEPNKHLGEDFVRYCFFKKDENLQKAAEILRKWKGSS train_WT_idx002526 train +2-hydroxyoctanoate Cc1ncc(COP(=O)(O)O)c(C=O)c1O MNYARFITAASAARNPSPIRTMTDILSRGPKSMISLAGGLPNPNMFPFKTAVITVENGKTIQFGEEMMKRALQYSPSAGIPELLSWLKQLQIKLHNPPTIHYPPSQGQMDLCVTSGSQQGLCKVFEMIINPGDNVLLDEPAYSGTLQSLHPLGCNIINVASDESGIVPDSLRDILSRWKPEDAKNPQKNTPKFLYTVPNGNNPTGNSLTSERKKEIYELARKYDFLIIEDDPYYFLQFNKFRVPTFLSMDVDGRVIRADSFSKIISSGLRIGFLTGPKPLIERVILHIQVSTLHPSTFNQLMISQLLHEWGEEGFMAHVDRVIDFYSNQKDAILAAADKWLTGLAEWHVPAAGMFLWIKVKGINDVKELIEEKAVKMGVLMLPGNAFYVDSSAPSPYLRASFSSASPEQMDVAFQVLAQLIKESL train_WT_idx002527 train +o2 NCCCC(=O)O MNYARFITAASAARNPSPIRTMTDILSRGPKSMISLAGGLPNPNMFPFKTAVITVENGKTIQFGEEMMKRALQYSPSAGIPELLSWLKQLQIKLHNPPTIHYPPSQGQMDLCVTSGSQQGLCKVFEMIINPGDNVLLDEPAYSGTLQSLHPLGCNIINVASDESGIVPDSLRDILSRWKPEDAKNPQKNTPKFLYTVPNGNNPTGNSLTSERKKEIYELARKYDFLIIEDDPYYFLQFNKFRVPTFLSMDVDGRVIRADSFSKIISSGLRIGFLTGPKPLIERVILHIQVSTLHPSTFNQLMISQLLHEWGEEGFMAHVDRVIDFYSNQKDAILAAADKWLTGLAEWHVPAAGMFLWIKVKGINDVKELIEEKAVKMGVLMLPGNAFYVDSSAPSPYLRASFSSASPEQMDVAFQVLAQLIKESL train_WT_idx002528 train +sn-glycerol 3-phosphate O=C(O)CCC(=O)C(=O)O MNYARFITAASAARNPSPIRTMTDILSRGPKSMISLAGGLPNPNMFPFKTAVITVENGKTIQFGEEMMKRALQYSPSAGIPELLSWLKQLQIKLHNPPTIHYPPSQGQMDLCVTSGSQQGLCKVFEMIINPGDNVLLDEPAYSGTLQSLHPLGCNIINVASDESGIVPDSLRDILSRWKPEDAKNPQKNTPKFLYTVPNGNNPTGNSLTSERKKEIYELARKYDFLIIEDDPYYFLQFNKFRVPTFLSMDVDGRVIRADSFSKIISSGLRIGFLTGPKPLIERVILHIQVSTLHPSTFNQLMISQLLHEWGEEGFMAHVDRVIDFYSNQKDAILAAADKWLTGLAEWHVPAAGMFLWIKVKGINDVKELIEEKAVKMGVLMLPGNAFYVDSSAPSPYLRASFSSASPEQMDVAFQVLAQLIKESL train_WT_idx002529 train +creosol CCCCC(=O)C(=O)[O-] MNYARFITAASAARNPSPIRTMTDILSRGPKSMISLAGGLPNPNMFPFKTAVITVENGKTIQFGEEMMKRALQYSPSAGIPELLSWLKQLQIKLHNPPTIHYPPSQGQMDLCVTSGSQQGLCKVFEMIINPGDNVLLDEPAYSGTLQSLHPLGCNIINVASDESGIVPDSLRDILSRWKPEDAKNPQKNTPKFLYTVPNGNNPTGNSLTSERKKEIYELARKYDFLIIEDDPYYFLQFNKFRVPTFLSMDVDGRVIRADSFSKIISSGLRIGFLTGPKPLIERVILHIQVSTLHPSTFNQLMISQLLHEWGEEGFMAHVDRVIDFYSNQKDAILAAADKWLTGLAEWHVPAAGMFLWIKVKGINDVKELIEEKAVKMGVLMLPGNAFYVDSSAPSPYLRASFSSASPEQMDVAFQVLAQLIKESL train_WT_idx002530 train +eugenol O=C(O)C(=O)Cc1ccccc1 MNYARFITAASAARNPSPIRTMTDILSRGPKSMISLAGGLPNPNMFPFKTAVITVENGKTIQFGEEMMKRALQYSPSAGIPELLSWLKQLQIKLHNPPTIHYPPSQGQMDLCVTSGSQQGLCKVFEMIINPGDNVLLDEPAYSGTLQSLHPLGCNIINVASDESGIVPDSLRDILSRWKPEDAKNPQKNTPKFLYTVPNGNNPTGNSLTSERKKEIYELARKYDFLIIEDDPYYFLQFNKFRVPTFLSMDVDGRVIRADSFSKIISSGLRIGFLTGPKPLIERVILHIQVSTLHPSTFNQLMISQLLHEWGEEGFMAHVDRVIDFYSNQKDAILAAADKWLTGLAEWHVPAAGMFLWIKVKGINDVKELIEEKAVKMGVLMLPGNAFYVDSSAPSPYLRASFSSASPEQMDVAFQVLAQLIKESL train_WT_idx002531 train +4-(methoxymethyl)phenol Nc1ccccc1C(=O)C[C@H](N)C(=O)O MNYARFITAASAARNPSPIRTMTDILSRGPKSMISLAGGLPNPNMFPFKTAVITVENGKTIQFGEEMMKRALQYSPSAGIPELLSWLKQLQIKLHNPPTIHYPPSQGQMDLCVTSGSQQGLCKVFEMIINPGDNVLLDEPAYSGTLQSLHPLGCNIINVASDESGIVPDSLRDILSRWKPEDAKNPQKNTPKFLYTVPNGNNPTGNSLTSERKKEIYELARKYDFLIIEDDPYYFLQFNKFRVPTFLSMDVDGRVIRADSFSKIISSGLRIGFLTGPKPLIERVILHIQVSTLHPSTFNQLMISQLLHEWGEEGFMAHVDRVIDFYSNQKDAILAAADKWLTGLAEWHVPAAGMFLWIKVKGINDVKELIEEKAVKMGVLMLPGNAFYVDSSAPSPYLRASFSSASPEQMDVAFQVLAQLIKESL train_WT_idx002532 train +beta-d-glucose O=C(O)C(=O)Cc1c[nH]c2ccccc12 MNYARFITAASAARNPSPIRTMTDILSRGPKSMISLAGGLPNPNMFPFKTAVITVENGKTIQFGEEMMKRALQYSPSAGIPELLSWLKQLQIKLHNPPTIHYPPSQGQMDLCVTSGSQQGLCKVFEMIINPGDNVLLDEPAYSGTLQSLHPLGCNIINVASDESGIVPDSLRDILSRWKPEDAKNPQKNTPKFLYTVPNGNNPTGNSLTSERKKEIYELARKYDFLIIEDDPYYFLQFNKFRVPTFLSMDVDGRVIRADSFSKIISSGLRIGFLTGPKPLIERVILHIQVSTLHPSTFNQLMISQLLHEWGEEGFMAHVDRVIDFYSNQKDAILAAADKWLTGLAEWHVPAAGMFLWIKVKGINDVKELIEEKAVKMGVLMLPGNAFYVDSSAPSPYLRASFSSASPEQMDVAFQVLAQLIKESL train_WT_idx002533 train +beta-d-glucose CCCC(=O)C(=O)[O-] MNYARFITAASAARNPSPIRTMTDILSRGPKSMISLAGGLPNPNMFPFKTAVITVENGKTIQFGEEMMKRALQYSPSAGIPELLSWLKQLQIKLHNPPTIHYPPSQGQMDLCVTSGSQQGLCKVFEMIINPGDNVLLDEPAYSGTLQSLHPLGCNIINVASDESGIVPDSLRDILSRWKPEDAKNPQKNTPKFLYTVPNGNNPTGNSLTSERKKEIYELARKYDFLIIEDDPYYFLQFNKFRVPTFLSMDVDGRVIRADSFSKIISSGLRIGFLTGPKPLIERVILHIQVSTLHPSTFNQLMISQLLHEWGEEGFMAHVDRVIDFYSNQKDAILAAADKWLTGLAEWHVPAAGMFLWIKVKGINDVKELIEEKAVKMGVLMLPGNAFYVDSSAPSPYLRASFSSASPEQMDVAFQVLAQLIKESL train_WT_idx002534 train +beta-d-glucose O=C(O)C(=O)Cc1ccc(O)cc1 MNYARFITAASAARNPSPIRTMTDILSRGPKSMISLAGGLPNPNMFPFKTAVITVENGKTIQFGEEMMKRALQYSPSAGIPELLSWLKQLQIKLHNPPTIHYPPSQGQMDLCVTSGSQQGLCKVFEMIINPGDNVLLDEPAYSGTLQSLHPLGCNIINVASDESGIVPDSLRDILSRWKPEDAKNPQKNTPKFLYTVPNGNNPTGNSLTSERKKEIYELARKYDFLIIEDDPYYFLQFNKFRVPTFLSMDVDGRVIRADSFSKIISSGLRIGFLTGPKPLIERVILHIQVSTLHPSTFNQLMISQLLHEWGEEGFMAHVDRVIDFYSNQKDAILAAADKWLTGLAEWHVPAAGMFLWIKVKGINDVKELIEEKAVKMGVLMLPGNAFYVDSSAPSPYLRASFSSASPEQMDVAFQVLAQLIKESL train_WT_idx002536 train +beta-d-glucose O=C(O)CCCC(=O)C(=O)O MNYARFITAASAARNPSPIRTMTDILSRGPKSMISLAGGLPNPNMFPFKTAVITVENGKTIQFGEEMMKRALQYSPSAGIPELLSWLKQLQIKLHNPPTIHYPPSQGQMDLCVTSGSQQGLCKVFEMIINPGDNVLLDEPAYSGTLQSLHPLGCNIINVASDESGIVPDSLRDILSRWKPEDAKNPQKNTPKFLYTVPNGNNPTGNSLTSERKKEIYELARKYDFLIIEDDPYYFLQFNKFRVPTFLSMDVDGRVIRADSFSKIISSGLRIGFLTGPKPLIERVILHIQVSTLHPSTFNQLMISQLLHEWGEEGFMAHVDRVIDFYSNQKDAILAAADKWLTGLAEWHVPAAGMFLWIKVKGINDVKELIEEKAVKMGVLMLPGNAFYVDSSAPSPYLRASFSSASPEQMDVAFQVLAQLIKESL train_WT_idx002537 train +beta-d-glucose CCC(C)C(=O)C(=O)[O-] MNYARFITAASAARNPSPIRTMTDILSRGPKSMISLAGGLPNPNMFPFKTAVITVENGKTIQFGEEMMKRALQYSPSAGIPELLSWLKQLQIKLHNPPTIHYPPSQGQMDLCVTSGSQQGLCKVFEMIINPGDNVLLDEPAYSGTLQSLHPLGCNIINVASDESGIVPDSLRDILSRWKPEDAKNPQKNTPKFLYTVPNGNNPTGNSLTSERKKEIYELARKYDFLIIEDDPYYFLQFNKFRVPTFLSMDVDGRVIRADSFSKIISSGLRIGFLTGPKPLIERVILHIQVSTLHPSTFNQLMISQLLHEWGEEGFMAHVDRVIDFYSNQKDAILAAADKWLTGLAEWHVPAAGMFLWIKVKGINDVKELIEEKAVKMGVLMLPGNAFYVDSSAPSPYLRASFSSASPEQMDVAFQVLAQLIKESL train_WT_idx002538 train +beta-d-glucose CC(=O)C(=O)[O-] MNYARFITAASAARNPSPIRTMTDILSRGPKSMISLAGGLPNPNMFPFKTAVITVENGKTIQFGEEMMKRALQYSPSAGIPELLSWLKQLQIKLHNPPTIHYPPSQGQMDLCVTSGSQQGLCKVFEMIINPGDNVLLDEPAYSGTLQSLHPLGCNIINVASDESGIVPDSLRDILSRWKPEDAKNPQKNTPKFLYTVPNGNNPTGNSLTSERKKEIYELARKYDFLIIEDDPYYFLQFNKFRVPTFLSMDVDGRVIRADSFSKIISSGLRIGFLTGPKPLIERVILHIQVSTLHPSTFNQLMISQLLHEWGEEGFMAHVDRVIDFYSNQKDAILAAADKWLTGLAEWHVPAAGMFLWIKVKGINDVKELIEEKAVKMGVLMLPGNAFYVDSSAPSPYLRASFSSASPEQMDVAFQVLAQLIKESL train_WT_idx002539 train +beta-d-glucose C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O MILLIDNYDSFTWNLYQYFCELGADVLVKRNDALTLADIDALKPQKIVISPGPCTPDEAGISLDVIRHYAGRLPILGVCLGHQAMAQAFGGKVVRAAKVMHGKTSPITHNGEGVFRGLANPLTVTRYHSLVVEPDSLPACFDVTAWSETREIMGIRHRQWDLEGVQFHPESILSEQGHQLLANFLHR train_WT_idx002541 train +beta-d-glucose C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O MKTLSPAVITLLWRQDAAEFYFSRLSHLPWAMLLHSGYADHPYSRFDIVVAEPICTLTTFGKETVVSESEKRTTTTDDPLQVLQQVLDRADIRPTHNEDLPFQGGALGLFGYDLGRRFESLPEIAEQDIVLPDMAVGIYDWALIVDHQRHTVSLLSHNDVNARRAWLESQQFSPQEDFTLTSDWQSNMTREQYGEKFRQVQEYLHSGDCYQVNLAQRFHATYSGDEWQAFLQLNQANRAPFSAFLRLEQGAILSLSPERFILCDNSEIQTRPIKGTLPRLPDPQEDSKQAVKLANSAKDRAENLMIVDLMRNDIGRVAVAGSVKVPELFVVEPFPAVHHLVSTITAQLPEQLHASDLLRAAFPGGSITGAPKVRAMEIIDELEPQRRNAWCGSIGYLSFCGNMDTSITIRTLTAINGQIFCSAGGGIVADSQEEAEYQETFDKVNRILKQLEK train_WT_idx002542 train +beta-d-glucose N MKTLSPAVITLLWRQDAAEFYFSRLSHLPWAMLLHSGYADHPYSRFDIVVAEPICTLTTFGKETVVSESEKRTTTTDDPLQVLQQVLDRADIRPTHNEDLPFQGGALGLFGYDLGRRFESLPEIAEQDIVLPDMAVGIYDWALIVDHQRHTVSLLSHNDVNARRAWLESQQFSPQEDFTLTSDWQSNMTREQYGEKFRQVQEYLHSGDCYQVNLAQRFHATYSGDEWQAFLQLNQANRAPFSAFLRLEQGAILSLSPERFILCDNSEIQTRPIKGTLPRLPDPQEDSKQAVKLANSAKDRAENLMIVDLMRNDIGRVAVAGSVKVPELFVVEPFPAVHHLVSTITAQLPEQLHASDLLRAAFPGGSITGAPKVRAMEIIDELEPQRRNAWCGSIGYLSFCGNMDTSITIRTLTAINGQIFCSAGGGIVADSQEEAEYQETFDKVNRILKQLEK train_WT_idx002543 train +beta-d-glucose N=C(O)CC[C@H](N)C(=O)O MILLIDNYDSFTWNLYQYFCELGADVLVKRNDALTLADIDALKPQKIVISPGPCTPDEAGISLDVIRHYAGRLPILGVCLGHQAMAQAFGGKVVRAAKVMHGKTSPITHNGEGVFRGLANPLTVTRYHSLVVEPDSLPACFDVTAWSETREIMGIRHRQWDLEGVQFHPESILSEQGHQLLANFLHR train_WT_idx002544 train +beta-d-glucose C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O MILMIDNYDSFTYNLVQYLGELGEELVVKRNDSITIDEIEELSPDFLMISPGPCSPDEAGISLEAIKHFAGKIPIFGVCLGHQSIAQVFGGDVVRAERLMHGKTSDIEHDGKTIFEGLKNPLVATRYHSLIVKPETLPSCFTVTAQTKEGEIMAIRHNDLPIEGVQFHPESIMTSFGKEMLRNFIETYRKEVIA train_WT_idx002547 train +beta-d-glucose N MAQRRPAGKKIPFQKDSFLQQFEKLAQSRKHHVLLESARGGRYSIAGLDPIATVKGKDGITTIKHGDEMLFKEGDPLRAFHSWFKTLETETNHEFPDFQGGAIGFLSYDYARYIENFKMLSLDDLETPDIYFLVFDDIAVYDHQEESLWLITHVNGSDQETADVKLSELEQMWLTELPAVTSREMKPETAGSFAAPFTEDGFSQAVEKIKQYIASGDVFQVNLSIRQSQSLSVHPYQIYKTLREVNPSPYMAYLETPDFQIICGSPELLVSKKGKLLETRPIAGTRSRGKTNEEDEALANELIHNEKERAEHVMLVDLERNDLGRVSRYGSVRVNEFMAIEKYSHVMHIVSNVQGELQDGYDAVDIIHAVFPGGTITGAPKVRTMEIIEELEPTRRGLYTGSIGWFGYNHDLQFNIVIRTIYATGGQAFMQSGAGVVIDSVPKHEYKESFKKAFAMQRALELSEEETKIR train_WT_idx002548 train +beta-d-glucose N MILMIDNYDSFTYNLVQYLGELGEELVVKRNDSITIDEIEELSPDFLMISPGPCSPDEAGISLEAIKHFAGKIPIFGVCLGHQSIAQVFGGDVVRAERLMHGKTSDIEHDGKTIFEGLKNPLVATRYHSLIVKPETLPSCFTVTAQTKEGEIMAIRHNDLPIEGVQFHPESIMTSFGKEMLRNFIETYRKEVIA train_WT_idx002549 train +beta-d-glucose N=C(O)CC[C@H](N)C(=O)O MNMNFSFCSTSSELSYPSENVLRFSVASRLFSPKWKKSFISLPCRSKTTRKVLASSRYVPGKLEDLSVVKKSLPRREPVEKLGFVRTLLIDNYDSYTFNIYQALSTINGVPPVVIRNDEWTWEEAYHYLYEDVAFDNIVISPGPGSPMCPADIGICLRLLLECRDIPILGVCLGHQALGYVHGAHVVHAPEPVHGRLSGIEHDGNILFSDIPSGRNSDFKVVRYHSLIIDKESLPKELVPIAWTIYDDTGSFSEKNSCVPVNNTGSPLGNGSVIPVSEKLENRSHWPSSHVNGKQDRHILMGIMHSSFPHYGLQFHPESIATTYGSQLFKNFKDITVNYWSRCKSTSLRRRNINDTANMQVPDATQLLKELSRTRCTGNGSSYFGNPKSLFSAKTNGVDVFDMVDSSYPKPHTKLLRLKWKKHERLAHKVGGVRNIFMELFGKNRGNDTFWLDTSSSDKARGRFSFMGGKGGSLWKQLTFSLSDQSEVTSKHAGHLLIEDSQSSTEKQFLEEGFLDFLRKELSSISYDEKDFEELPFDFCGGYVGCIGYDIKVECGMPINRHKSNAPDACFFFADNVVAIDHQLDDVYILSLYEEGTAETSFLNDTEEKLISLMGLSTRKLEDQTLPVIDSSQSKTSFVPDKSREQYINDVQSCMKYIKDGESYELCLTTQNRRKIGNADPLGLYLHLRERNPAPYAAFLNFSNANLSLCSSSPERFLKLDRNGMLEAKPIKGTIARGSTPEEDEFLKLQLKLSEKNQAENLMIVDLLRNDLGRVCEPGSVHVPNLMDVESYTTVHTMVSTIRGLKKTDISPVECVRAAFPGGSMTGAPKLRSVEILDSLENCSRGLYSGSIGYFSYNGTFDLNIVIRTVIIHEDEASIGAGGAIVALSSPEDEFEEMILKTRAPANAVMEFCSDQRRQ train_WT_idx002550 train +benzyl alcohol Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSARLNNLLQHIAVKDKDSDTMRHLKQRMALASLANQFTVGKDHLKQLMLYMVHQMIEGLEGRESTLRMLPSYVYKTDPSKATGVFYALDLGGTNFRVLRVTCKEGRVADRVDAKFVIPQQALQGTAEDLFGFIAQSVKKMMEQKAPEDLNRTVPLGFTFSFPTEQKGVDHGFLIKWTKGFSTRGVEGKDVVELLQKALKRMEVKVKVVALCNDTVGTLITNYFFDPDTQVGVIIGTGSNACYFEDAYAVTKEPSVAARGTTQTPINMECGNFDSKYKFVLPVTAYDEAMDAVTPNRNFQTQEKMVSGMYLGEISRRMIAHLAELHCLPSALASKMAKPWSFETKFMGMISADRMPGLQFTRQVFQELFQVDVTDVADLHVIRDVCCLVRGRAAQISAMFCSAPLVKTRKEGRATVAIDGSVFEKTPSFRRLLQQNMNAILGPGCDVTTALARDGSGIGAAFISALVVNDK train_WT_idx002553 train +benzyl alcohol O=P([O-])([O-])OP(=O)([O-])[O-] MSARLNNLLQHIAVKDKDSDTMRHLKQRMALASLANQFTVGKDHLKQLMLYMVHQMIEGLEGRESTLRMLPSYVYKTDPSKATGVFYALDLGGTNFRVLRVTCKEGRVADRVDAKFVIPQQALQGTAEDLFGFIAQSVKKMMEQKAPEDLNRTVPLGFTFSFPTEQKGVDHGFLIKWTKGFSTRGVEGKDVVELLQKALKRMEVKVKVVALCNDTVGTLITNYFFDPDTQVGVIIGTGSNACYFEDAYAVTKEPSVAARGTTQTPINMECGNFDSKYKFVLPVTAYDEAMDAVTPNRNFQTQEKMVSGMYLGEISRRMIAHLAELHCLPSALASKMAKPWSFETKFMGMISADRMPGLQFTRQVFQELFQVDVTDVADLHVIRDVCCLVRGRAAQISAMFCSAPLVKTRKEGRATVAIDGSVFEKTPSFRRLLQQNMNAILGPGCDVTTALARDGSGIGAAFISALVVNDK train_WT_idx002554 train +p-chlorobenzyl alcohol Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MQEIIDQFAIDKEKLEIIVQRMSEELTNGLQDKPSTLKMLPSYAPIPTGKEVGTFMGIDVGGTNLRVLLLEIPEPGVRGELKSVECIMPKTSTTVDQFFGFIAQKIKEFVENNNLKEKEIKAGLTFSFAVEQIAIDKGIQQSWSKGWDVKESIGKDIVEIFHNQLAKINVNNIRIVAFINDTVGTFANLAYDDASCGMGLIFGTGTNGCYIEKTSNFAASKLKSVCKEDYMIVNTEWGALDIPELGYNKFDKMIDDVSINKGEHYFEKMISGIYMGWLARLAIRELIEKKVIFERYADAEVFSGSPDDTDCDHSKKYTSRNTGIVEDTTPELILVDEMLKSLGVNDSTLEERKMLKAITEAVVKRAAYLAAAATVCLYRKMVPYMKERTTAGVDGSVFEKSVPFKRFYLEALDLLQPVEKVTCQLSKDGSGLGAVIVAAAVACKQ train_WT_idx002556 train +3-chlorobenzyl alcohol OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O MQEIIDQFAIDKEKMEIIVSKLLEEMENGLQDKPSTLQMLPTYAPIPTGKEVGTFMGIDVGGTNLRVLLLEIPEPGVRGELKSVECIMPKTSTTVDQFFGFIAQKIKEFVENNNLKEKEIKAGLTFSFAVEQIAIDKGIQQSWSKGWDVKESIGKDIVEIFHNQLAKINVNNIRIVAFINDTVGTFANLAYDDASCGMGLIFGTGTNGCYIEKTSNFAASKLKSVYKEDYMIVNTEWGGLQFPELGLNRFDDMINDVSVNKDQQRYEKMISGIYMGWLARLAIRELIEKKVIFERYADAEVFSNSPDDTQFNDKKKYSSRHTEIVEDTSPELSRVDTILKSLGVNDSTLEERKILKAITEAVVKRAAYLSAAATVALYRKMVPYMKERTTAGIDGTVYEKSVPFKRFYLEAIRLLQPKENFTCQLSKDGSGLGAVIVAAAVACKH train_WT_idx002557 train +3-methoxybenzyl alcohol Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MKKATVAAVVVGTAAAVAVAALIMRHRMGKSSKWARARAILKEFEEKCATPDGKLKQVADAMTVEMHAGLASEGGSKLKMLISYVDNLPTGDEGGVFYALDLGGTNFRVLRVQLGGKDGGIIHQEFAEASIPPNLMVGTSEALFDYIAAELAKFVAEEGEEFHPPPGRQRELGFTFSFPIMQTSINSGTLIRWTKGFSIDDTVGKDVVAELTKAMQKREIDMRVSALVNDTVGTLAGGRFTNKDVSIAVILGTGTNAAYVERAQAIPKWHGPLPKSGEMVINMEWGNFRSSHLPLTEYDHAMDTDSLNPGEQIFEKICSGMYLGEILRRVLLRMAEEAGIFGEEVPPKLKNSFILRTPEMSAMHHDTSSDLRVVGDKLKDILEISNTSLKTRRLVVELCNIVATRGARLAAAGILGIIKKMGKDTPRESGPEKIVVAMDGGLYEHYTEYSKCLENTLVELLGKEMATSIVFKHANDGSGIGAALLAASNSVYVEDK train_WT_idx002558 train +4-methoxybenzyl alcohol OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MKKATVAAVVVGTAAAVAVAALIMRHRMGKSSKWARARAILKEFEEKCATPDGKLKQVADAMTVEMHAGLASEGGSKLKMLISYVDNLPTGDEGGVFYALDLGGTNFRVLRVQLGGKDGGIIHQEFAEASIPPNLMVGTSEALFDYIAAELAKFVAEEGEEFHPPPGRQRELGFTFSFPIMQTSINSGTLIRWTKGFSIDDTVGKDVVAELTKAMQKREIDMRVSALVNDTVGTLAGGRFTNKDVSIAVILGTGTNAAYVERAQAIPKWHGPLPKSGEMVINMEWGNFRSSHLPLTEYDHAMDTDSLNPGEQIFEKICSGMYLGEILRRVLLRMAEEAGIFGEEVPPKLKNSFILRTPEMSAMHHDTSSDLRVVGDKLKDILEISNTSLKTRRLVVELCNIVATRGARLAAAGILGIIKKMGKDTPRESGPEKIVVAMDGGLYEHYTEYSKCLENTLVELLGKEMATSIVFKHANDGSGIGAALLAASNSVYVEDK train_WT_idx002559 train +4-methoxybenzyl alcohol O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MKKATVAAVVVGTAAAVAVAALIMRHRMGKSSKWARARAILKEFEEKCATPDGKLKQVADAMTVEMHAGLASEGGSKLKMLISYVDNLPTGDEGGVFYALDLGGTNFRVLRVQLGGKDGGIIHQEFAEASIPPNLMVGTSEALFDYIAAELAKFVAEEGEEFHPPPGRQRELGFTFSFPIMQTSINSGTLIRWTKGFSIDDTVGKDVVAELTKAMQKREIDMRVSALVNDTVGTLAGGRFTNKDVSIAVILGTGTNAAYVERAQAIPKWHGPLPKSGEMVINMEWGNFRSSHLPLTEYDHAMDTDSLNPGEQIFEKICSGMYLGEILRRVLLRMAEEAGIFGEEVPPKLKNSFILRTPEMSAMHHDTSSDLRVVGDKLKDILEISNTSLKTRRLVVELCNIVATRGARLAAAGILGIIKKMGKDTPRESGPEKIVVAMDGGLYEHYTEYSKCLENTLVELLGKEMATSIVFKHANDGSGIGAALLAASNSVYVEDK train_WT_idx002560 train +isovanillyl alcohol Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSRRLNNILEHISIQGNDGETVRAVKRDVAMAALTNQFTMSVESMRQIMTYLLYEMVEGLEGRESTVRMLPSYVYKADPKRATGVFYALDLGGTNFRVLRVACKEGAVVDSSTSAFKIPKYALEGNATDLFDFIASNVKKTMETRAPEDLNRTVPLGFTFSFPVEQTKVNRGVLIRWTKGFSTKGVQGNDVIALLQAAFGRVSLKVNVVALCNDTVGTLISHYFKDPEVQVGVIIGTGSNACYFETASAVTKDPAVAARGSALTPINMESGNFDSKYRFVLPTTKFDLDIDDASLNKGQQALEKMISGMYLGEIARRVIVHLSSINCLPAALQTALGNRGSFESRFAGMISADRMPGLQFTRSTIQKVCGVDVQSIEDLRIIRDVCRLVRGRAAQLSASFCCAPLVKTQTQGRATIAIDGSVFEKIPSFRRVLQDNINRILGPECDVRAVLAKDGSGIGAAFISAMVVNDK train_WT_idx002561 train +2,4-hexadien-1-ol Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MQEIIDQFAIDKEKMEIIVSKLLEEMENGLQDKPSTLQMLPTYAPIPTGKEVGTFMGIDVGGTNLRVLLLEIPEPGVRGELKSVECIMPKTSTTVDQFFGFIAQKIKEFVENNNLKEKEIKAGLTFSFAVEQIAIDKGIQQSWSKGWDVKESIGKDIVEIFHNQLAKINVNNIRIVAFINDTVGTFANLAYDDASCGMGLIFGTGTNGCYIEKTSNFAASKLKSVYKEDYMIVNTEWGGLQFPELGLNRFDDMINDVSVNKDQQRYEKMISGIYMGWLARLAIRELIEKKVIFERYADAEVFSNSPDDTQFNDKKKYSSRHTEIVEDTSPELSRVDTILKSLGVNDSTLEERKILKAITEAVVKRAAYLSAAATVALYRKMVPYMKERTTAGIDGTVYEKSVPFKRFYLEAIRLLQPKENFTCQLSKDGSGLGAVIVAAAVACKH train_WT_idx002562 train +2,4-hexadien-1-ol O=P(O)(O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MQEIIDQFAIDKEKMEIIVSKLLEEMENGLQDKPSTLQMLPTYAPIPTGKEVGTFMGIDVGGTNLRVLLLEIPEPGVRGELKSVECIMPKTSTTVDQFFGFIAQKIKEFVENNNLKEKEIKAGLTFSFAVEQIAIDKGIQQSWSKGWDVKESIGKDIVEIFHNQLAKINVNNIRIVAFINDTVGTFANLAYDDASCGMGLIFGTGTNGCYIEKTSNFAASKLKSVYKEDYMIVNTEWGGLQFPELGLNRFDDMINDVSVNKDQQRYEKMISGIYMGWLARLAIRELIEKKVIFERYADAEVFSNSPDDTQFNDKKKYSSRHTEIVEDTSPELSRVDTILKSLGVNDSTLEERKILKAITEAVVKRAAYLSAAATVALYRKMVPYMKERTTAGIDGTVYEKSVPFKRFYLEAIRLLQPKENFTCQLSKDGSGLGAVIVAAAVACKH train_WT_idx002563 train +2,4-hexadien-1-ol OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O DSEEMRYITQRLALASLATQFTMSPEKMKQLTMYMIHEMVEGLEGRPSTVRMLPSFVYTSDPAKATGVYYALDLGGTNFRVLRVSLRGGKVDDRTDSKFVIPKSALVGDATDLFDFIAQSVKKMMSENAPEDLEKRVPLGFTFSFPVDQKAVNKGLLIKWTKGFSTKNVEGSDVVELLQASLRRVRVNVNVVALCNDTVGTLVARYFVDTDVQVGVIIGTGSNACYFERASAVTKDPAVSARGNAVTPINMECGNFDSKYKYALPITVYDDEMDAITPNRENQRQEKLVSGMYLGEISRRLIVHLAHLGCLPRGLVDGLCKPWAFESKHMGMVAADQMPGLQFTRELIKRVAGVDVTDTSDLHTIREACCLVRNRAAQQGSVFTAAPMLKTRTQGLATVAVDGSVYEKTPSFQRLYQECITSILGSTSNAKVVLQKDGSGVGAAMICALAA train_WT_idx002565 train +d-galactose OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MVHLGPKKPQARKGSMADVPKELMDEIHQLEDMFTVDSETLRKVVKHFIDELNKGLTKKGGNIPMIPGWVMEFPTGKESGNYLAIDLGGTNLRVVLVKLSGNHTFDTTQSKYKLPHDMRTTKHQEELWSFIADSLKDFMVEQELLNTKDTLPLGFTFSYPASQNKINEGILQRWTKGFDIPNVEGHDVVPLLQNEISKRELPIEIVALINDTVGTLIASYYTDPETKMGVIFGTGVNGAFYDVVSDIEKLEGKLADDIPSNSPMAINCEYGSFDNEHLVLPRTKYDVAVDEQSPRPGQQAFEKMTSGYYLGELLRLVLLELNEKGLMLKDQDLSKLKQPYIMDTSYPARIEDDPFENLEDTDDIFQKDFGVKTTLPERKLIRRLCELIGTRAARLAVCGIAAICQKRGYKTGHIAADGSVYNKYPGFKEAAAKGLRDIYGWTGDASKDPITIVPAEDGSGAGAAVIAALSEKRIAEGKSLGIIGA train_WT_idx002566 train +d-galactose OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MVHLGPKKPQARKGSMADVPKELMQQIENFEKIFTVPTETLQAVTKHFISELEKGLSKKGGNIPMIPGWVMDFPTGKESGDFLAIDLGGTNLRVVLVKLGGDRTFDTTQSKYRLPDAMRTTQNPDELWEFIADSLKAFIDEQFPQGISEPIPLGFTFSFPASQNKINEGILQRWTKGFDIPNIENHDVVPMLQKQITKRNIPIEVVALINDTTGTLVASYYTDPETKMGVIFGTGVNGAYYDVCSDIEKLQGKLSDDIPPSAPMAINCEYGSFDNEHVVLPRTKYDITIDEESPRPGQQTFEKMSSGYYLGEILRLALMDMYKQGFIFKNQDLSKFDKPFVMDTSYPARIEEDPFENLEDTDDLFQNEFGINTTVQERKLIRRLSELIGARAARLSVCGIAAICQKRGYKTGHIAADGSVYNRYPGFKEKAANALKDIYGWTQTSLDDYPIKIVPAEDGSGAGAAVIAALAQKRIAEGKSVGIIGA train_WT_idx002567 train +d-galactose Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MVHLGPKKPQARKGSMADVPKELMQQIENFEKIFTVPTETLQAVTKHFISELEKGLSKKGGNIPMIPGWVMDFPTGKESGDFLAIDLGGTNLRVVLVKLGGDRTFDTTQSKYRLPDAMRTTQNPDELWEFIADSLKAFIDEQFPQGISEPIPLGFTFSFPASQNKINEGILQRWTKGFDIPNIENHDVVPMLQKQITKRNIPIEVVALINDTTGTLVASYYTDPETKMGVIFGTGVNGAYYDVCSDIEKLQGKLSDDIPPSAPMAINCEYGSFDNEHVVLPRTKYDITIDEESPRPGQQTFEKMSSGYYLGEILRLALMDMYKQGFIFKNQDLSKFDKPFVMDTSYPARIEEDPFENLEDTDDLFQNEFGINTTVQERKLIRRLSELIGARAARLSVCGIAAICQKRGYKTGHIAADGSVYNRYPGFKEKAANALKDIYGWTQTSLDDYPIKIVPAEDGSGAGAAVIAALAQKRIAEGKSVGIIGA train_WT_idx002568 train +d-galactose Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MIASHLLAYFFTELNHDQVQKVDQYLYHMRLSDETLLEISKRFRKEMEKGLGATTHPTAAVKMLPTFVRSTPDGTEHGEFLALDLGGTNFRVLWVKVTDNGLQKVEMENQIYAIPEDIMRGSGTQLFDHIAECLANFMDKLQIKDKKLPLGFTFSFPCHQTKLDESFLVSWTKGFKSSGVEGRDVVALIRKAIQRRGDFDIDIVAVVNDTVGTMMTCGYDDHNCEIGLIVGTGSNACYMEEMRHIDMVEGDEGRMCINMEWGAFGDDGSLNDIRTEFDQEIDMGSLNPGKQLFEKMISGMYMGELVRLILVKMAKEELLFGGKLSPELLNTGRFETKDISDIEGEKDGIRKAREVLMRLGLDPTQEDCVATHRICQIVSTRSASLCAATLAAVLQRIKENKGEERLRSTIGVDGSVYKKHPHFAKRLHKTVRRLVPGCDVRFLRSEDGSGKGAAMVTAVAYRLADQHRARQKTLEHLQLSHDQLLEVKRRMKVEMERGLSKETHASAPVKMLPTYVCATPDGTEKGDFLALDLGGTNFRVLLVRVRNGKWGGVEMHNKIYAIPQEVMHGTGDELFDHIVQCIADFLEYMGMKGVSLPLGFTFSFPCQQNSLDESILLKWTKGFKASGCEGEDVVTLLKEAIHRREEFDLDVVAVVNDTVGTMMTCGFEDPHCEVGLIVGTGSNACYMEEMRNVELVEGEEGRMCVNMEWGAFGDNGCLDDFRTEFDVAVDELSLNPGKQRFEKMISGMYLGEIVRNILIDFTKRGLLFRGRISERLKTRGIFETKFLSQIESDCLALLQVRAILQHLGLESTCDDSIIVKEVCTVVARRAAQLCGAGMAAVVDRIRENRGLDALKVTVGVDGTLYKLHPHFAKVMHETVKDLAPKCDVSFLQSEDGSGKGAALITAVACRIREAGQR train_WT_idx002570 train +d-galactose Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MASPRELTQNPLKKIWMPYSNGRPALHASQRGVCMTNCPTLIVMVGLPARGKTYISKKLTRYLNWIGVPTREFNVGQYRRDMVKTYKSFEFFLPDNEEGLKIRKQCALAALNDVRKFLSEEGGHVAVFDATNTTRERRAMIFNFGEQNGYKTFFVESICVDPEVIAANIVQVKLGSPDYVNRDSDEATEDFMRRIECYENSYESLDEEQDRDLSYIKIMDVGQSYVVNRVADHIQSRIVYYLMNIHVTPRSIYLCRHGESELNLKGRIGGDPGLSPRGREFSKHLAQFISDQNIKDLKVWTSQMKRTIQTAEALSVPYEQWKVLNEIDAGVCEEMTYEEIQDHYPLEFALRDQDKYRYRYPKGESYEDLVQRLEPVIMELERQENVLVICHQAVMRCLLAYFLDKAAEELPYLKCPLHTVLKLTPVAYGCKVESIFLNVAAVNTHRDRPQNVDISRPSEEALVTVPAHQ train_WT_idx002571 train +d-galactose O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-] MSGASSSEQNNNSYETKTPNLRMSEKKCSWASYMTNSPTLIVMIGLPARGKTYVSKKLTRYLNWIGVPTKVFNLGVYRREAVKSYKSYDFFRHDNEEAMKIRKQCALVALEDVKAYLTEENGQIAVFDATNTTRERRDMILNFAEQNSFKVFFVESVCDDPDVIAANILEVKVSSPDYPERNRENVMEDFLKRIECYKVTYRPLDPDNYDKDLSFIKVINVGQRFLVNRVQDYIQSKIVYYLMNIHVQPRTIYLCRHGESEFNLLGKIGGDSGLSVRGKQFAQALRKFLEEQEITDLKVWTSQLKRTIQTAESLGVPYEQWKILNEIDAGVCEEMTYAEIEKRYPEEFALRDQEKYLYRYPGGESYQDLVQRLEPVIMELERQGNVLVISHQAVMRCLLAYFLDKGADELPYLRCPLHTIFKLTPVAYGCKVETIKLNVEAVNTHRDKPTNNFPKNQTPVRMRRNSFTPLSSSNTIRRPRNYSVGSRPLKPLSPLRAQDMQEGAD train_WT_idx002572 train +d-galactose CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\CCCCCCCC MNQLNISHNWKIKSFTSITFCDHCGSMLWGICTQGFQCSDCNFSAHSHCTNLVTLHCNNNKNNSKPNEKPATITAAAASSSTTTTTTTETSTNTAASTTTTTNNIDIKNKDKTPTTSPFSSPILSSYNNNSGNEFCSNRQHKFHKTSKSITKFCNYCRETTFTISGEPVMCSECRYIAHGHCQTKVPLNCIIPYSSPINTINDGGNVRHHWVEGNLKKSKKCIHCMEPCEKSFSLAHYKCLWCHKYLHSSCFDKHNPICDFGSLSDMILPPSSIRLLSTTATTTNKIEKLIIEEQQPQLSSSPSSPRLNINNNNNNNEIIEWELIENSNMPEKVLFVFVNSKSGGQFGSTLIRKLSSLLNPLQIIDLIKCGGPDSTLQMINRYLAKHPEQTNRFRILVCGGDGTVGWLFKQMTKHLVPSTIPIGIIPLGTGNDLARSLGWGIGYDGEKLIEILKSINEAKTIQMDTWSIEMWDDDKPEDRRVIEMNNYFSIGLDAMVALGFHLARNANPQLFTGRTVNKLWYTKIGLEEFVTKNFVSLARIVKINVGTREIRVDRSIEGIIILNLGSYAGGVDLWGANRKDNQTHSDGTGNQFIDDQTLEIVGVTSLPHLGSCLSSISSPIKMGQADEIRIQVSMPSIILKDKSNEIETAFQVDGEPEPIEVRNCTFKISFFKKVSMLSNRSFKPRIENHDSDLSTFQISQSPNLYSPPSFKNPPPNLNQYQQPHQPPQSQPQPQPQPQQSLQSPQSPEPINNNTNNNNNNNNNNNNNNNNNNNNNNNNNNNNNNNNNNNNNNNNNNSNNNNNNISNDLTNNSEVNPEKSTNNEKTNDNNNNNNNNINTPFEPISLPDENNNNNNNNNNNNNNNNNNNNNNETNSEKSYTNNCDEVD train_WT_idx002573 train +d-galactose Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MIKKIGVLTSGGDAPGMNAAIRGVVRSALTEGLEVMGIYDGYLGLYEDRMVQLDRYSVSDMINRGGTFLGSARFPEFRDENIRAVAIENLKKRGIDALVVIGGDGSYMGAMRLTEMGFPCIGLPGTIDNDIKGTDYTIGFFTALSTVVEAIDRLRDTSSSHQRISVVEVMGRYCGDLTLAAAIAGGCEFVVVPEVEFSREDLVNEIKAGIAKGKKHAIVAITEHMCDVDELAHFIEKETGRETRATVLGHIQRGGSPVPYDRILASRMGAYAIDLLLAGYGGRCVGIQNEQLVHHDIIDAIENMKRPFKGDWLDCAKKLY train_WT_idx002574 train +d-galactose Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MKRIGVLTSGGDSPGMNAAIRSVVRKAIYHGVEVYGVYHGYAGLIAGNIKKLEVGDVGDIIHRGGTILYTARCPEFKTEEGQKKGIEQLKKHGIEGLVVIGGDGSYQGAKKLTEHGFPCVGVPGTIDNDIPGTDFTIGFDTALNTVIDAIDKIRDTATSHERTYVIEVMGRHAGDIALWSGLAGGAETILIPEADYDMNDVIARLKRGHERGKKHSIIIVAEGVGSGVDFGRQIQEATGFETRVTVLGHVQRGGSPTAFDRVLASRLGARAVELLLEGKGGRCVGIQNNQLVDHDIAEALANKHTIDQRMYALSKELSI train_WT_idx002576 train +d-galactose Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MKRIGVLTSGGDSPGMNAAIRSVVRKAIYHGVEVYGVYHGYAGLIAGNIKKLEVGDVGDIIHRGGTILYTARCPEFKTEEGQKKGIEQLKKHGIEGLVVIGGDGSYQGAKKLTEHGFPCVGVPGTIDNDIPGTDFTIGFDTALNTVIDAIDKIRDTATSHERTYVIEVMGRHAGDIALWSGLAGGAETILIPEADYDMNDVIARLKRGHERGKKHSIIIVAEGVGSGVDFGRQIQEATGFETRVTVLGHVQRGGSPTAFDRVLASRLGARAVELLLEGKGGRCVGIQNNQLVDHDIAEALANKHTIDQRMYALSKELSI train_WT_idx002577 train +d-galactose Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MVRIYTLTLAPSLDSATITPQIYPEGKLRCTAPVFEPGGGGINVARAIAHLGGSATAIFPAGGATGEHLVSLLADENVPVATVEAKDWTRQNLHVHVEASGEQYRFVMPGAALNEDEFRQLEEQVLEIESGAILVISGSLPPGVKLEKLTQLISAAQKQGIRCIVDSSGEALSAALAIGNIELVKPNQKELSALVNRELTQPDDVRKAAQEIVNSGKAKRVVVSLGPQGALGVDSENCIQVVPPPVKSQSTVGAGDSMVGAMTLKLAENASLEEMVRFGVAAGSAATLNQGTRLCSHDDTQKIYAYLSR train_WT_idx002580 train +d-galactose Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MAVESRSRVTSKLVKAHRAMLNSVTQEDLKVDRLPGADYPNPSKKYSSRTEFRDKTDYIMYNPRPRDEPSSENPVSVSPLLCELAAARSRIHFNPTETTIGIVTCGGICPGLNDVIRSITLTGINVYNVKRVIGFRFGYWGLSKKGSQTAIELHRGRVTNIHHYGGTILGSSRGPQDPKEMVDTLERLGVNILFTVGGDGTQRGALVISQEAKRRGVDISVFGVPKTIDNDLSFSHRTFGFQTAVEKAVQAIRAAYAEAVSANYGVGVVKLMGRDSGFIAAQAAVASAQANICLVPENPISEQEVMSLLERRFCHSRSCVIIVAEGFGQDWGRGSGGYDASGNKKLIDIGVILTEKVKAFLKANKSRYPDSTVKYIDPSYMIRACPPSANDALFCATLATLAVHEAMAGATGCIIAMRHNNYILVPIKVATSVRRVLDLRGQLWRQVREITVDLGSDVRLARKLEIRRELEAINRNRDRLHEELAKL train_WT_idx002581 train +d-galactose Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MNKPFIAIEGPIGVGKSSLAHKLSQTLDFYEEKEIITENPFLSDFYEDISKWSFQTEMFFLCNRYKQFQDVTQLNQGVVSDYHIHKNKIFAKNTLSSVEFQKFSKIYDILTEDMIMPNMIIFLDADLDVLKSRIAKRNRSFEHQIEDEYLLKLKKDYREYYESLQSNGSNVVLIDTTSIDFLKNEQDYEDILHIILPMIGDITNE train_WT_idx002582 train +d-galactose Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MFRRSLMFMISNNKNTNMVSSINTTNKVNNFSKIIILEGNISAGKTYLSSKLGDLLGYKVFLEPTATNPYLSLFYKEPSKYALIMQKWLLNQRYNTFLNALQYSLENEQGVILDRSVYSDWVFAENCRSEGLISAEGFKEYNSIRDRFLSNIPIPNVTLFLDVDPKQCLQRIQNRKRDCEQSIPLSYLSGLDNCYKKFLIEMKSKGSNVIILDWNNFGDINLVLNEINNDNFNNFNNSNNSKFNDVNYKKQQLISDIENEKNNLKEMKFFLNENNNNNNQEKIKS train_WT_idx002583 train +d-galactose N=c1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2[nH]1 MFRRSLMFMISNNKNTNMVSSINTTNKVNNFSKIIILEGNISAGKTYLSSKLGDLLGYKVFLEPTATNPYLSLFYKEPSKYALIMQKWLLNQRYNTFLNALQYSLENEQGVILDRSVYSDWVFAENCRSEGLISAEGFKEYNSIRDRFLSNIPIPNVTLFLDVDPKQCLQRIQNRKRDCEQSIPLSYLSGLDNCYKKFLIEMKSKGSNVIILDWNNFGDINLVLNEINNDNFNNFNNSNNSKFNDVNYKKQQLISDIENEKNNLKEMKFFLNENNNNNNQEKIKS train_WT_idx002584 train +d-galactose [Mg+2] MNTAPFIAIEGPIGAGKTTLATMLSQKFGFPMINEIVEDNPYLDKFYDNIKEWSFQLEMFFLCHRYKQLEDTSDHFLKKGQPVIADYHIYKNVIFAERTLSPHQLEKYKKIYHLLTDDLPKPNFIIYIKASLPTLLHRIEKRGRPFEKKIETSYLEQLISDYEVAIKQLQEADPELTVLTVDGDSKDFVLNKSDFERIAAHVKELIV train_WT_idx002586 train +d-galactose [Mg+2] MKIAIFGTVGAGKSTISAEISKKLGYEIFKEPVEENPYFEQYYKDLKKTVFKMQIYMLTARSKQLKQAKNLENIIFDRTLLEDPIFMKVNYDLNNVDQTDYNTYIDFYNNVVLENLKIPENKLSFDIVIYLRVSTKTAISRIKKRGRSEELLIGEEYWETLNKNYEEFYKQNVYDFPFFVVDAELDVKTQIELIMNKLNSIKNPN train_WT_idx002587 train +d-galactose C=C(OP(=O)(O)O)C(=O)O MVNLVIVSHSSRLGEGVGELARQMLMSDSCKIAIAAGIDDPQNPIGTDAVKVMEAIESVADADHVLVMMDMGSALLSAETALELLAPEIAAKVRLCAAPLVEGTLAATVSAASGADIDKVIFDAMHALEAKREQLGLPSSDTEISDTCPAYDEEARSLAVVIKNRNGLHVRPASRLVYTLSTFNADMLLEKNGKCVTPESINQIALLQVRYNDTLRLIAKGPEAEEALIAFRQLAEDNFGETEEVAPPTLRPVPPVSGKAFYYQPVLCTVQAKSTLTVEEEQDRLRQAIDFTLLDLMTLTAKAEASGLDDIAAIFSGHHTLLDDPELLAAASELLQHEHCTAEYAWQQVLKELSQQYQQLDDEYLQARYIDVDDLLHRTLVHLTQTKEELPQFNSPTILLAENIYPSTVLQLDPAVVKGICLSAGSPVSHSALIARELGIGWICQQGEKLYAIQPEETLTLDVKTQRFNRQG train_WT_idx002588 train +d-galactose C=C(OP(=O)(O)O)C(=O)O MSLSRTQIVNWLTRCGDIFSTESEYLTGLDREIGDADHGLNMNRGFSKVVEKLPAIADKDIGFILKNTGMTLLSSVGGASGPLFGTFFIRAAQATQARQSLTLEELYQMFRDGADGVISRGKAEPGDKTMCDVWVPVVESLRQSSEQNLSVPVALEAASSIAESAAQSTITMQARKGRASYLGERSIGHQDPGATSVMFMMQMLALAAKE train_WT_idx002589 train +d-galactose C=C(OP(=O)(O)O)C(=O)O MKKLINDVQDVLDEQLAGLAKAHPSLTLHQDPVYVTRADAPVAGKVALLSGGGSGHEPMHCGYIGQGMLSGACPGEIFTSPTPDKIFECAMQVDGGEGVLLIIKNYTGDILNFETATELLHDSGVKVTTVVIDDDVAVKDSLYTAGRRGVANTVLIEKLVGAAAERGDSLDACAELGRKLNNQGHSIGIALGACTVPAAGKPSFTLADNEMEFGVGIHGEPGIDRRPFSSLDQTVDEMFDTLLVNGSYHRTLRFWDYQQGSWQEEQQTKQPLQSGDRVIALVNNLGATPLSELYGVYNRLTTRCQQAGLTIERNLIGAYCTSLDMTGFSITLLKVDDETLALWDAPVHTPALNWGK train_WT_idx002590 train +d-galactose [Mg+2] MSTDLDVVTLGEAMLMLVAGEAGPLEGAQTFHKRTAGAETNVAIGLSRLGLKVGWASRLGDDSMARYLLGEMQREGVDCSQVVCEPGERTGFQFKGRVDDGSDPPVEYHRRGSAASRMNPEHLDGRWLRRSRHLHVTGVFPALAAGTQAATRQAIATMQAAGRTISFDPNLRPTLWASPELMRETLNDLAQQCDWVLPGIEEGRFLTGHAEPERIAAFYRARGARLVVVKLGADGAYFDGEAGTGHVEAFSVEHVVDTVGAGDGFAVGVISALLEGRPVRDAVRRGAWIGARAVQVRGDTEGLPTHAQLAAASL train_WT_idx002592 train +d-galactose O=C(CO)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO MASRPVTLGIDLGTTSVKAALLEAAPSLPSGFVVLASCARAARAETESAVAGPQGREQDVTRIIQALNECLDALPRQQLQRVRGIGVSGQMHGILFWKAGQGCEWMEGGPAFVFEPRAVSHLVTWQDGRCNSSFLASLPKPDSHLSVATGFGCATIFWLLKNSPEFLKSYDAAGTIQDYVVAMLCGLPRPLMSDQNAASWGYFNTQSQSWNLDTLEKAGFPIHLLPDIAEPGSMAGRTSHTWFEIPKGTQVGIALGDLQASVYSCMGQRTDAVLNISTSVQLAASMPVGFQPLQTPDPAAPVAFFPYFDRTYLGVAASLNGGNVLATFVHMLVQWMADLGLEVEESTVYSRMIQAAAQQKDTHLTITPTVLGERHLPDQLASVTRISSSDLSLGHVTRALCRGIVQNLHSMLPFQQLKEWGVARVVGSGSALSRNEVLKQEVQRAFPFPVCFGQDVDAAFGAALVMLQRDLSQKEP train_WT_idx002593 train +d-galactose Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O MAEAASCARKGTKYAEGTQPFTVLIEGNIGSGKTTYLNHFEKYKNDICLLTEPVEKWRNVNGVNLLELMYKDPKKWAMPFQSYVTLTMLQSHTAPTNKKLKIMERSIFSARYCFVENMRRNGSLEQGMYNTLEEWYKFIEESIHVQADLIIYLRTSPEVAYERIRQRARSEESCVPLKYLQELHELHEDWLIHQRRPQSCKVLVLDADLNLENIGTEYQRSESSIFDAISSNQQPSPVLVSPSKRQRVAR train_WT_idx002594 train +d-galactose Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 MAEAASCARKGTKYAEGTQPFTVLIEGNIGSGKTTYLNHFEKYKNDICLLTEPVEKWRNVNGVNLLELMYKDPKKWAMPFQSYVTLTMLQSHTAPTNKKLKIMERSIFSARYCFVENMRRNGSLEQGMYNTLEEWYKFIEESIHVQADLIIYLRTSPEVAYERIRQRARSEESCVPLKYLQELHELHEDWLIHQRRPQSCKVLVLDADLNLENIGTEYQRSESSIFDAISSNQQPSPVLVSPSKRQRVAR train_WT_idx002595 train +d-galactose Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MAEAASCARKGTKYAEGTQPFTVLIEGNIGSGKTTYLNHFEKYKNDICLLTEPVEKWRNVNGVNLLELMYKDPKKWAMPFQSYVTLTMLQSHTAPTNKKLKIMERSIFSARYCFVENMRRNGSLEQGMYNTLEEWYKFIEESIHVQADLIIYLRTSPEVAYERIRQRARSEESCVPLKYLQELHELHEDWLIHQRRPQSCKVLVLDADLNLENIGTEYQRSESSIFDAISSNQQPSPVLVSPSKRQRVAR train_WT_idx002596 train +d-galactose N=c1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2[nH]1 MAEAASCARKGTKYAEGTQPFTVLIEGNIGSGKTTYLNHFEKYKNDICLLTEPVEKWRNVNGVNLLELMYKDPKKWAMPFQSYVTLTMLQSHTAPTNKKLKIMERSIFSARYCFVENMRRNGSLEQGMYNTLEEWYKFIEESIHVQADLIIYLRTSPEVAYERIRQRARSEESCVPLKYLQELHELHEDWLIHQRRPQSCKVLVLDADLNLENIGTEYQRSESSIFDAISSNQQPSPVLVSPSKRQRVAR train_WT_idx002597 train +d-galactose OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MPTWEELYKNAIEKAIKSVPKVKGVLLGYNTNIDAIKYLDSKDLEERIIKAGKEEVIKYSEELPDKINTVSQLLGSILWSIRRGKAAELFVESCPVRFYMKRWGWNELRMGGQAGIMANLLGGVYGVPVIVHVPQLSRLQANLFLDGPIYVPTLENGEVKLIHPKEFSGDEENCIHYIYEFPRGFRVFEFEAPRENRFIGSADDYNTTLFIREEFRESFSEVIKNVQLAILSGLQALTKENYKEPFEIVKSNLEVLNEREIPVHLEFAFTPDEKVREEILNVLGMFYSVGLNEVELASIMEILGEKKLAKELLAHDPVDPIAVTEAMLKLAKKTGVKRIHFHTYGYYLALTEYKGEHVRDALLFAALAAAAKAMKGNITSLEEIREATSVPVNEKATQVEEKLRAEYGIKEGIGEVEGYQIAFIPTKIVAKPKSTVGIGDTISSSAFIGEFSFTL train_WT_idx002598 train +d-galactose Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MATEPPSPLRVEAPGPPEMRTSPAIESTPEGTPQPAGGRLRFLNGCVPLSHQVAGHMYGKDKVGILQHPDGTVLKQLQPPPRGPRELEFYNMVYAADCFDGVLLELRKYLPKYYGIWSPPTAPNDLYLKLEDVTHKFNKPCIMDVKIGQKSYDPFASSEKIQQQVSKYPLMEEIGFLVLGMRVYHVHSDSYETENQHYGRSLTKETIKDGVSRFFHNGYCLRKDAVAASIQKIEKILQWFENQKQLNFYASSLLFVYEGSSQPTTTKLNDRTLAEKFLSKGQLSDTEVLEYNNNFHVLSSTANGKIESSVGKSLSKMYARHRKIYTKKHHSQTSLKVENLEQDNGWKSMSQEHLNGNVLSQLEKVFYHLPTGCQEIAEVEVRMIDFAHVFPSNTIDEGYVYGLKHLISVLRSILDN train_WT_idx002599 train +d-galactose Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MLIRAFIPAHITAFFVPVFHEEPLKAGSLGAGVNLSKGTNVFASIETGTLERHIHVAFNGEPVKREEAEITYYVAEKLVPKDFLGEVEVWQYFDFPNGYGFGNSAGGALGTALALSYAFGGTWLRAAQLAHEAEVKHKGGLGDVIGQLAGGIEVRIKPGGPGIGVTDNLFFEDYKVLVVPLGRLSTREVLDGDVVKAIEVEGRKALEELLKEPKPERMMVLARNFAEKTGLLPGELSEIARELDKVLKNPSSMIMLGKGLFALVRDEEAEKAKQLLSDMNLPYDIAEIYTERPKVGRWVG train_WT_idx002602 train +d-galactose [Mg+2] MKSGRFIGVMSGTSLDGVDVVLATIDEHRVAQLASLSWPIPVSLKQAVLDICQGQQLTLSQFGQLDTQLGQLFADAVNALLKEQNLQARDIVAIGCHGQTVWHEPTGVAPHTLQIGDNNQIVARTGITVVGDFRRRDIALGGQGAPLVPAFHHALLAHPTERRMVLNIGGIANLSLLIPGQPVGGYDTGPGNMLMDAWIWRQAGKPYDKDAEWARAGKVILPLLQNMLSDPYFSQPAPKSTGREYFNYGWLERHLRHFPGVDPRDVQATLAELTAVTISEQVLLSGGCERLMVCGGGSRNPLLMARLAALLPGTEVTTTDAVGISGDDMEALAFAWLAWRTLAGLPGNLPSVTGASQETVLGAIFPANP train_WT_idx002604 train +d-galactose OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MAEVVAVDVGATWVRMAIVRGGVIEAIKRERNPGTEEGLERVLQGLAEGLGIDRGRVEKVGAASIGPLDLRRGYIVGSPNIKSHIVRLSTILKRLFPKSKVAIANDAVAAAWGEYLLGRLAGTPDLGYITMSTGVGGGFVVGGRLLLGSRGNAHEVGHIVVDMGWEGGRCGCGGTGHWEAIAGGRWIPRTSSVLARGWRGPETSLYRAALEGRVGSAREVFEAAAVGDDFALHVIDYIARASAAGIASVKAAYDVDAVIIGGSVYLNNRRMLRPLIERHLAAYAPFSSRIEVVDASFGDNEGVMGAYAIAYRNPEDLPIF train_WT_idx002605 train +d-galactose O=CC[C@@H](O)[C@H](O)[C@H](O)CO MAEVVAVDVGATWVRMAIVRGGVIEAIKRERNPGTEEGLERVLQGLAEGLGIDRGRVEKVGAASIGPLDLRRGYIVGSPNIKSHIVRLSTILKRLFPKSKVAIANDAVAAAWGEYLLGRLAGTPDLGYITMSTGVGGGFVVGGRLLLGSRGNAHEVGHIVVDMGWEGGRCGCGGTGHWEAIAGGRWIPRTSSVLARGWRGPETSLYRAALEGRVGSAREVFEAAAVGDDFALHVIDYIARASAAGIASVKAAYDVDAVIIGGSVYLNNRRMLRPLIERHLAAYAPFSSRIEVVDASFGDNEGVMGAYAIAYRNPEDLPIF train_WT_idx002606 train +d-galactose N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O MAEVVAVDVGATWVRMAIVRGGVIEAIKRERNPGTEEGLERVLQGLAEGLGIDRGRVEKVGAASIGPLDLRRGYIVGSPNIKSHIVRLSTILKRLFPKSKVAIANDAVAAAWGEYLLGRLAGTPDLGYITMSTGVGGGFVVGGRLLLGSRGNAHEVGHIVVDMGWEGGRCGCGGTGHWEAIAGGRWIPRTSSVLARGWRGPETSLYRAALEGRVGSAREVFEAAAVGDDFALHVIDYIARASAAGIASVKAAYDVDAVIIGGSVYLNNRRMLRPLIERHLAAYAPFSSRIEVVDASFGDNEGVMGAYAIAYRNPEDLPIF train_WT_idx002607 train +2-methylene-1,3-propanediol OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MLDDRARMEAAKKEKVEQILAEFQLQEEDLKKVMRRMQKEMDRGLRLETHEEASVKMLPTYVRSTPEGSEVGDFLSLDLGGTNFRVMLVKVGEGEEGQWSVKTKHQMYSIPEDAMTGTAEMLFDYISECISDFLDKHQMKHKKLPLGFTFSFPVRHEDIDKGILLNWTKGFKASGAEGNNVVGLLRDAIKRRGDFEMDVVAMVNDTVATMISCYYEDHQCEVGMIVGTGCNACYMEEMQNVELVEGDEGRMCVNTEWGAFGDSGELDEFLLEYDRLVDESSANPGQQLYEKLIGGKYMGELVRLVLLRLVDENLLFHGEASEQLRTRGAFETRFVSQVESDTGDRKQIYNILSTLGLRPSTTDCDIVRRACESVSTRAAHMCSAGLAGVINRMRESRSEDVMRITVGVDGSVYKLHPSFKERFHASVRRLTPSCEITFIESEEGSGRGAALVSAVACKKACMLGQ train_WT_idx002608 train +methyl alpha-d-galactopyranoside Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MLDDRARMEAAKKEKVEQILAEFQLQEEDLKKVMRRMQKEMDRGLRLETHEEASVKMLPTYVRSTPEGSEVGDFLSLDLGGTNFRVMLVKVGEGEEGQWSVKTKHQMYSIPEDAMTGTAEMLFDYISECISDFLDKHQMKHKKLPLGFTFSFPVRHEDIDKGILLNWTKGFKASGAEGNNVVGLLRDAIKRRGDFEMDVVAMVNDTVATMISCYYEDHQCEVGMIVGTGCNACYMEEMQNVELVEGDEGRMCVNTEWGAFGDSGELDEFLLEYDRLVDESSANPGQQLYEKLIGGKYMGELVRLVLLRLVDENLLFHGEASEQLRTRGAFETRFVSQVESDTGDRKQIYNILSTLGLRPSTTDCDIVRRACESVSTRAAHMCSAGLAGVINRMRESRSEDVMRITVGVDGSVYKLHPSFKERFHASVRRLTPSCEITFIESEEGSGRGAALVSAVACKKACMLGQ train_WT_idx002609 train +sn-glycerol 3-phosphate OC[C@H]1O[C@@](O)(CO)[C@@H](O)[C@@H](O)[C@@H]1O MLDDRARMEAAKKEKVEQILAEFQLQEEDLKKVMRRMQKEMDRGLRLETHEEASVKMLPTYVRSTPEGSEVGDFLSLDLGGTNFRVMLVKVGEGEEGQWSVKTKHQMYSIPEDAMTGTAEMLFDYISECISDFLDKHQMKHKKLPLGFTFSFPVRHEDIDKGILLNWTKGFKASGAEGNNVVGLLRDAIKRRGDFEMDVVAMVNDTVATMISCYYEDHQCEVGMIVGTGCNACYMEEMQNVELVEGDEGRMCVNTEWGAFGDSGELDEFLLEYDRLVDESSANPGQQLYEKLIGGKYMGELVRLVLLRLVDENLLFHGEASEQLRTRGAFETRFVSQVESDTGDRKQIYNILSTLGLRPSTTDCDIVRRACESVSTRAAHMCSAGLAGVINRMRESRSEDVMRITVGVDGSVYKLHPSFKERFHASVRRLTPSCEITFIESEEGSGRGAALVSAVACKKACMLGQ train_WT_idx002610 train +1-butanol N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O MLDDRARMEAAKKEKVEQILAEFQLQEEDLKKVMRRMQKEMDRGLRLETHEEASVKMLPTYVRSTPEGSEVGDFLSLDLGGTNFRVMLVKVGEGEEGQWSVKTKHQMYSIPEDAMTGTAEMLFDYISECISDFLDKHQMKHKKLPLGFTFSFPVRHEDIDKGILLNWTKGFKASGAEGNNVVGLLRDAIKRRGDFEMDVVAMVNDTVATMISCYYEDHQCEVGMIVGTGCNACYMEEMQNVELVEGDEGRMCVNTEWGAFGDSGELDEFLLEYDRLVDESSANPGQQLYEKLIGGKYMGELVRLVLLRLVDENLLFHGEASEQLRTRGAFETRFVSQVESDTGDRKQIYNILSTLGLRPSTTDCDIVRRACESVSTRAAHMCSAGLAGVINRMRESRSEDVMRITVGVDGSVYKLHPSFKERFHASVRRLTPSCEITFIESEEGSGRGAALVSAVACKKACMLGQ train_WT_idx002611 train +(s)-mandelate OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MTKYALVGDVGGTNARLALCDIASGEISQAKTYSGLDYPSLEAVIRVYLEEHKVEVKDGCIAIACPITGDWVAMTNHTWAFSIAEMKKNLGFSHLEIINDFTAVSMAIPMLKKEHLIQFGGAEPVEGKPIAVYGAGTGLGVAHLVHVDKRWVSLPGEGGHVDFAPNSEEEAIILEILRAEIGHVSAERVLSGPGLVNLYRAIVKADNRLPENLKPKDITERALADSCTDCRRALSLFCVIMGRFGGNLALNLGTFGGVFIAGGIVPRFLEFFKASGFRAAFEDKGRFKEYVHDIPVYLIVHDNPGLLGSGAHLRQTLGHIL train_WT_idx002612 train +o2 Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MTSTGPETSETPGATTQRHGFGIDVGGSGIKGGIVDLDTGQLIGDRIKLLTPQPATPLAVAKTIAEVVNGFGWRGPLGVTYPGVVTHGVVRTAANVDKSWIGTNARDTIGAELGGQQVTILNDADAAGLAETRYGAGKNNPGLVVLLTFGTGIGSAVIHNGTLIPNTEFGHLEVGGKEAEERAASSVKEKNDWTYPKWAKQVIRVLIAIENAIWPDLFIAGGGISRKADKWVPLLENRTPVVPAALQNTAGIVGAAMASVADTTH train_WT_idx002613 train +2-hydroxyisocaproate O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MTSTGPETSETPGATTQRHGFGIDVGGSGIKGGIVDLDTGQLIGDRIKLLTPQPATPLAVAKTIAEVVNGFGWRGPLGVTYPGVVTHGVVRTAANVDKSWIGTNARDTIGAELGGQQVTILNDADAAGLAETRYGAGKNNPGLVVLLTFGTGIGSAVIHNGTLIPNTEFGHLEVGGKEAEERAASSVKEKNDWTYPKWAKQVIRVLIAIENAIWPDLFIAGGGISRKADKWVPLLENRTPVVPAALQNTAGIVGAAMASVADTTH train_WT_idx002615 train +2-hydroxyoctanoate OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MTSTGPETSETPGATTQRHGFGIDVGGSGIKGGIVDLDTGQLIGDRIKLLTPQPATPLAVAKTIAEVVNGFGWRGPLGVTYPGVVTHGVVRTAANVDKSWIGTNARDTIGAELGGQQVTILNDADAAGLAETRYGAGKNNPGLVVLLTFGTGIGSAVIHNGTLIPNTEFGHLEVGGKEAEERAASSVKEKNDWTYPKWAKQVIRVLIAIENAIWPDLFIAGGGISRKADKWVPLLENRTPVVPAALQNTAGIVGAAMASVADTTH train_WT_idx002616 train +2-hydroxyoctanoate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSFDDLHKATERAVIQAVDQICDDFEVTPEKLDELTAYFIEQMEKGLAPPKEGHTLASDKGLPMIPAFVTGSPNGTERGVLLAADLGGTNFRICSVNLHGDHTFSMEQMKSKIPDDLLDDENVTSDDLFGFLARRTLAFMKKYHPDELAKGKDAKPMKLGFTFSYPVDQTSLNSGTLIRWTKGFRIADTVGKDVVQLYQEQLSAQGMPMIKVVALTNDTVGTYLSHCYTSDNTDSMTSGEISEPVIGCIFGTGTNGCYMEEINKITKLPQELRDKLIKEGKTHMIINVEWGSFDNELKHLPTTKYDVVIDQKLSTNPGFHLFEKRVSGMFLGEVLRNILVDLHSQGLLLQQYRSKEQLPRHLTTPFQLSSEVLSHIEIDDSTGLRETELSLLQSLRLPTTPTERVQIQKLVRAISRRSAYLAAVPLAAILIKTNALNKRYHGEVEIGCDGSVVEYYPGFRSMLRHALALSPLGAEGERKVHLKIAKDGSGVGAALCALVA train_WT_idx002617 train +2-hydroxyhexanoate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSALPQLYIQCNPLLDVSAPVDDAFLEKYKVQKTSACLMEEIHKGIFEELEQHPNVTYVPGGSGLNTARVAQWIAQAPKSSLFNYVGCASDDKYGKILKEAAEKNGVNMHLEYTTKAPTGSCAVCISGKDRSLVANLSAANLLSADHMHSSDVVETLKGCQLYYLTGFTLTIDVNYVLQVAEAARASGGQFMMNLSAPFVLQYFTESFNKAAPYLDVIFGNEVEAKALADAMKWNPASTHNLAKKAAMELPYSGTRDRIVDFTQGSQPTVYATRSGKTGSVTVQPIAHDIIVDLNGAGDAFVGGFLAAYAMSCSIQRCCEVGNYAAGVIIQHNGCTYPEKPSISP train_WT_idx002618 train +methyl (s)-mandelate Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O MSALPQLYIQCNPLLDVSAPVDDAFLEKYKVQKTSACLMEEIHKGIFEELEQHPNVTYVPGGSGLNTARVAQWIAQAPKSSLFNYVGCASDDKYGKILKEAAEKNGVNMHLEYTTKAPTGSCAVCISGKDRSLVANLSAANLLSADHMHSSDVVETLKGCQLYYLTGFTLTIDVNYVLQVAEAARASGGQFMMNLSAPFVLQYFTESFNKAAPYLDVIFGNEVEAKALADAMKWNPASTHNLAKKAAMELPYSGTRDRIVDFTQGSQPTVYATRSGKTGSVTVQPIAHDIIVDLNGAGDAFVGGFLAAYAMSCSIQRCCEVGNYAAGVIIQHNGCTYPEKPSISP train_WT_idx002619 train +hydroquinone O=C(CO)CO MTYLFNQPSSFARELTEGFVAAHADKVRQVPGGVVRSTRSREGGVAIVVGGGSGHYPAFAGLVGQGLAHGAAMGNLFASPSAQQICSVARAAHNGGGVLLTFGNYAGDVLHFGQAKARLNAEGIPCELLAVTDDISSAPLNEWQKRRGVAGDLMVFKAVSAAAEAGYDLAAVLEVAERANQRTRSLGVAFSGCTLPGAEHPLFTVPEGMMAVGMGIHGEPGIRDVPISTADELAELLVSSLLKEVPHGITTLSGQRISVVLNGLGGVKYEELFVVYRRVSQLLVEQGLTVVEPEVGELVTSFNMAGLSLTLFWLDEELERFWRAPADAPAFRKGSMSPGEPLAERTFVAELEVIPNATAASKAAAHCVAAALNAARDIVLANVTELGRIDAIAGDGDHGIGMERGVIAAADKATEMLERQAGAGTLLQRAADAWADQAGGTSGAIWGVALNALGTVLGDEQRPDGRRVADGVRQAKESVMHFGKAKPGDKTLVDALIPFSLALTQRVETGMSLPEAWQQAAQCAQQAADDTAQLLPKIGRARPLAEKSLGTPDAGAISLAMILDAVSAVLNSDTTSTSSHQTATQAESER train_WT_idx002621 train +guaiacol Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MASYPCHQHASAFDQAARSRGHSNRRTALRPRRQQEATEVRLEQKMPTLLRVYIDGPHGMGKTTTTQLLVALGSRDDIVYVPEPMTYWQVLGASETIANIYTTQHRLDQGEISAGDAAVVMTSAQITMGMPYAVTDAVLAPHIGGEAGSSHAPPPALTLIFDRHPIAALLCYPAARYLMGSMTPQAVLAFVALIPPTLPGTNIVLGALPEDRHIDRLAKRQRPGERLDLAMLAAIRRVYGLLANTVRYLQGGGSWREDWGQLSGTAVPPQGAEPQSNAGPRPHIGDTLFTLFRAPELLAPNGDLYNVFAWALDVLAKRLRPMHVFILDYDQSPAGCRDALLQLTSGMVQTHVTTPGSIPTICDLARTFAREMGEAN train_WT_idx002622 train +syringaldazine N=c1nc(O)c2ncn(COC(CO)CO)c2[nH]1 MASYPCHQHASAFDQAARSRGHSNRRTALRPRRQQEATEVRLEQKMPTLLRVYIDGPHGMGKTTTTQLLVALGSRDDIVYVPEPMTYWQVLGASETIANIYTTQHRLDQGEISAGDAAVVMTSAQITMGMPYAVTDAVLAPHIGGEAGSSHAPPPALTLIFDRHPIAALLCYPAARYLMGSMTPQAVLAFVALIPPTLPGTNIVLGALPEDRHIDRLAKRQRPGERLDLAMLAAIRRVYGLLANTVRYLQGGGSWREDWGQLSGTAVPPQGAEPQSNAGPRPHIGDTLFTLFRAPELLAPNGDLYNVFAWALDVLAKRLRPMHVFILDYDQSPAGCRDALLQLTSGMVQTHVTTPGSIPTICDLARTFAREMGEAN train_WT_idx002623 train +dopamine Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O MASYPCHQHASAFDQAARSRGHSNRRTALRPRRQQEATEVRLEQKMPTLLRVYIDGPHGMGKTTTTQLLVALGSRDDIVYVPEPMTYWQVLGASETIANIYTTQHRLDQGEISAGDAAVVMTSAQITMGMPYAVTDAVLAPHIGGEAGSSHAPPPALTLIFDRHPIAALLCYPAARYLMGSMTPQAVLAFVALIPPTLPGTNIVLGALPEDRHIDRLAKRQRPGERLDLAMLAAIRRVYGLLANTVRYLQGGGSWREDWGQLSGTAVPPQGAEPQSNAGPRPHIGDTLFTLFRAPELLAPNGDLYNVFAWALDVLAKRLRPMHVFILDYDQSPAGCRDALLQLTSGMVQTHVTTPGSIPTICDLARTFAREMGEAN train_WT_idx002624 train +catechol Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O MAGFPGKEAGPPGGWRKCQEDESPENERHENFYAEIDDFAPSVLTPTGSDSGAGEEDDDGLYQVPTHWPPLMAPTGLSGERVPCRTQAAVTSNTGNSPGSRHTSCPFTLPRGAQPPAPAHQKPTAPTPKPRSRECGPSKTPDPFSWFRKTSCTEGGADSTSRSFMYQKGFEEGLAGLGLDDKSDCESEDESNFRRPSSHSALKQKNGGKGKPSGLFEHLAAHGREFSKLSKHAAQLKRLSGSVMNVLNLDDAQDTRQAKAQRKESMRVPIVTHLTNHVPVIKPACSLFLEGAPGVGKTTMLNHLKAVFGDLTIVVPEPMRYWTHVYENAIKAMHKNVTRARHGREDTSAEVLACQMKFTTPFRVLASRKRSLLVTESGARSVAPLDCWILHDRHLLSASVVFPLMLLRSQLLSYSDFIQVLATFTADPGDTIVWMKLNVEENMRRLKKRGRKHESGLDAGYLKSVNDAYHAVYCAWLLTQYFAPEDIVKVCAGLTTITTVCHQSHTPIIRSGVAEKLYKNSIFSVLKEVIQPFRADAVLLEVCLAFTRTLAYLQFVLVDLSEFQDDLPGCWTEIYMQALKNPAIRSQFFDWAGLSKVISDFERGNRD train_WT_idx002625 train +2,6-dimethoxyphenol Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MYETYHSGWIECITGSMFSGKSEELIRRLRRGIYAKQKVVVFKPAIDDRYHKEKVVSHNGNAIEAINISKASEIMTHDLTNVDVIGIDEVQFFDDEIVSIVEKLSADGHRVIVAGLDMDFRGEPFEPMPKLMAVSEQVTKLQAVCAVCGSSSSRTQRLINGKPAKIDDPIILVGANESYEPRCRAHHIVAPSDNNKEEL train_WT_idx002626 train +1,2,3-trihydroxybenzene Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MASYPGHQHASAFDQAARSRGHSNRRTALRPRRQQEATEVRPEQKMPTLLRVYIDGPHGMGKTTTTQLLVALGSRDDIVYVPEPMTYWRVLGASETIANIYTTQHRLDQGEISAGDAAVVMTSAQITIGMPYAVTDAVLAPHIGGEAGSSHAPPPALTLIFDRHPIAALLCYPAARYLMGSMTPQAVLAFVALIPPTLPGTNIVLGALPEDRHIDRLAKRQRPGERLDLAMLAAIRRVYGLLANTVRYLQGGGSWREDWGQLSGTAVPPQGAEPQSNAGPRPHIGDTLFTLFRAPELLAPNGDLYNVFAWALDVLAKRLRPMHVFILDYDQSPAGCRDALLQLTSGMIQTHVTTPGSIPTICDLARTFAREMGEAN train_WT_idx002628 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MASYPCHQHASAFDQAARSRGHSNRRTALRPRRQQEATEVRLEQKMPTLLRVYIDGPHGMGKTTTTQLLVALGSRDDIVYVPEPMTYWQVLGASETIANIYTTQHRLDQGEISAGDAAVVMTSAQITMGMPYAVTDAVLAPHVGGEAGSSHAPPPALTLIFDRHPIAALLCYPAARYLMGSMTPQAVLAFVALIPPTLPGTNIVLGALPEDRHIDRLAKRQRPGERLDLAMLAAIRRVYGLLANTVRYLQGGGSWWEDWGQLSGTAVPPQGAEPQSNAGPRPHIGDTLFTLFRAPELLAPNGDLYNVFAWALDVLAKRLRPMHVFILDYDQSPAGCRDALLQLTSGMVQTHVTTPGSIPTICDLARTFAREMGEAN train_WT_idx002629 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) N=c1nc(O)c2ncn(COC(CO)CO)c2[nH]1 MASYPGHQHASAFDQAARSRGHSNRRTALRPRRQQEATEVRPEQKMPTLLRVYIDGPHGMGKTTTTQLLVALGSRDDIVYVPEPMTYWRVLGASETIANIYTTQHRLDQGEISAGDAAVVMTSAQITIGMPYAVTDAVLAPHIGGEAGSSHAPPPALTLIFDRHPIAALLCYPAARYLMGSMTPQAVLAFVALIPPTLPGTNIVLGALPEDRHIDRLAKRQRPGERLDLAMLAAIRRVYGLLANTVRYLQGGGSWREDWGQLSGTAVPPQGAEPQSNAGPRPHIGDTLFTLFRAPELLAPNGDLYNVFAWALDVLAKRLRPMHVFILDYDQSPAGCRDALLQLTSGMIQTHVTTPGSIPTICDLARTFAREMGEAN train_WT_idx002630 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O MIVTQIAGKIQVIFGPMFSGKTTELIRRIKRFNFANKKCLLIKYSKDTRYNDNIDKSFLVTHDKQNYQAFPCSILEDVKEQAQNYDVIGIDEGQFFPDVVQFSEDLANQGKTVIIAALDGTFQRKPFQSVIDLVSKAEYITKLTAVCMVCYNEAAFSKRIVESDDIELIGGIDKYISVCRGCYNSDQNEGNSTKPSKTARHSHSQSAPSVAPLAVNINPDDHLNNDY train_WT_idx002632 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) [Mg+2] MNGGHIQLIIGPMFSGKSTELIRRVRRYQIAQYKCVTIKYSNDNRYGTGLWTHDKNNFEALEATKLCDVLESITDFSVIGIDEGQFFPDIVEFCERMANEGKIVIVAALDGTFQRKPFNNILNLIPLSEMVVKLTAVCMKCFKEASFSKRLGEETEIEIIGGNDMYQSVCRKCYIDS train_WT_idx002633 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSAMREKGDIIIGIDAGTSVLKAVAFDFSGRQIESAAVRNTYVTGDHGAVTQSLAQTWQDCARALRDLGAKLPGLAQRTAAIAVTGQGDGTWLVGKDNRPVGDAWIWLDARAASTVTRLAAGPMNRARFEATGTGLNTCQQGAQMAHMDTIAPELLDNAEAALHCKDWLYLNLTGVRATDPSEASFTFGNFRTRQYDDVVIEALGLQKRRNLLPEIIDGSQSQHPLSAEAAAATGLLAGTPVSLGYVDMAMTALGAGVCGGTAGAGCSTIGSTGVHMRAKPVADIHLNKEGTGYVIALPIPGIVTQVQTNMGATINIDWILQVAADLMSTPEKPVSLGDLIPRLDDWFNASRPGAILYHPYISEAGERGPFVNANARAGFIGLSSRDRFPELVRSVVEGLGMATRDCYAAMGEMPAELRITGGAARSKALRGTLSAAVNAPVRVSAREEAGAAGAAMMAAVAIGAYPAMDDCIAEWVEPLLGASEAPDAARAHQYEELFVAYREARLALAPVWDKLASGK train_WT_idx002634 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) N[C@@H](CO)C(=O)O MNHIHEHLKLVPVDKIDLHETFEPLRLEKTKSSIEADDFIRHPILVTAMQHGRYMVIDGVHRYTSLKALGCKKVPVQEIHETQYSISTWQHKVPFGVWWETLQQEHRLPWTTETRQEAPFITMCHGDTEQYLYTKDLGEAHFQVWEKVVASYSGCCSVERIAQGTYPCLSQQDVLMKYQPLSYKEIEAVVHKGETVPAGVTRFNISGRCLNLQVPLALLKQDDDVEQLRNWKQFLADKFANMRCYTEKVYLVEQ train_WT_idx002635 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MVIMEGFKIAMKVIDEIDKKIKPLIGWEKADEVVKIGADGTPTKRIDVIAENMAINILEKFSGGILISEEIGLKVVGDELEYIFILDPIDGTYNALKSIPIYSTSIAVAKIKGEDKKLIRENINNIDWIKSFIANKYTINDLYVGIVKNLATGDLYYAIKGEGSFLEKDGEKIKIETKNIKDLKEASVGLFVYGLSNDLLEFLKERKVRRVRLFGSMALEMCYVVSGALDAYINVNENSRLCDIAGAYVICREGNAIVTNKNGKPLNMKLHLMERTSLIVSNKYLHKKLIALFGNRWIIKPVKFGIVVREDKEEAINLAIEICKYLKDKNIPFCVEDFLRERVGGDKFDISAISHIIAIGGDGTILRASRLVNGETIPIIAVNMGKVGFLAEFCKDEVFEIIDKVIYGEYEIEKRSKLSCKIIKDNRVIKTPSALNEMVVITKNPAKILEFDVYVNDTLVENVRADGIIVSTPTGSTAYSLSAGGPIVEPNVDCFIISPICPFKLSSRPLVISASNRIKLKLKLEKPALLVIDGSVEYEINKDDELIFEKSDSYAYFVKGQSFYNKLSRCLGIK train_WT_idx002637 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MAVFRSGLLVLTTPLASLAPRLASILTSAARLVNHTLYVHLQPGMSLEGPAQPQSSPVQATFEVLDFITHLYAGADVHRHLDVRILLTNIRTKSTFLPPLPTSVQNLAHPPEVVLTDFQTLDGSQYNPVKQQLVRYATSCYSCCPRLASVLLYSDYGIGEVPVEPLDVPLPSTIRPASPVAGSPKQPVRGYYRGAVGGTFDRLHNAHKVLLSVACILAQEQLVVGVADKDLLKSKLLPELLQPYTERVEHLSEFLVDIKPSLTFDVIPLLDPYGPAGSDPSLEFLVVSEETYRGGMAINRFRLENDLEELALYQIQLLKDLRHTENEEDKVSSSSFRQRMLGNLLRPPYERPELPTCLYVIGLTGISGSGKSSIAQRLKGLGAFVIDSDHLGHRAYAPGGPAYQPVVEAFGTDILHKDGIINRKVLGSRVFGNKKQLKILTDIMWPIIAKLAREEMDRAVAEGKRVCVIDAAVLLEAGWQNLVHEVWTAVIPETEAVRRIVERDGLSEAAAQSRLQSQMSGQQLVEQSHVVLSTLWEPHITQRQVEKAWALLQKRIPKTHQALD train_WT_idx002639 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSMSNSLKKLSSCVLIDLDGTLINTDGVVGDILRKYLCKYGKQWDGRESLKIVGKTPVEAATTIVEDYELPCKVDEFNSEFYPLFSAQMDKIKSLPGANRLIRHLKCHGVPVALASNSSRANIESKISYHEGWKECFSVIVGSDEVSKGKPSPDIFLEAAKRLKKDPADCLVIEDSVPGVMAGKAAGTKVIAVPSLPKQTHLYTSADEVINSLLDIRLEKWGLPPFQDWIENTLPIDPWHIGGPVIKGFGRGSKVLGIPTANLSTKDYADELVEHPSGVYFGWAGLAKRGVFKMVMSIGWNPYFNNKEKTIEPWLLHDFTEDFYGEELRLIIVGYIRPEANFSSLESLIAKIHEDREVAEKALDLPSYAKFKGDPYLTK train_WT_idx002640 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) [Mg+2] MSMSNSLKKLSSCVLIDLDGTLINTDGVVGDILRKYLCKYGKQWDGRESLKIVGKTPVEAATTIVEDYELPCKVDEFNSEFYPLFSAQMDKIKSLPGANRLIRHLKCHGVPVALASNSSRANIESKISYHEGWKECFSVIVGSDEVSKGKPSPDIFLEAAKRLKKDPADCLVIEDSVPGVMAGKAAGTKVIAVPSLPKQTHLYTSADEVINSLLDIRLEKWGLPPFQDWIENTLPIDPWHIGGPVIKGFGRGSKVLGIPTANLSTKDYADELVEHPSGVYFGWAGLAKRGVFKMVMSIGWNPYFNNKEKTIEPWLLHDFTEDFYGEELRLIIVGYIRPEANFSSLESLIAKIHEDREVAEKALDLPSYAKFKGDPYLTK train_WT_idx002641 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=CC(O)CO MSQFFFNQRTHLVSDVIDGAIIASPWNNLARLESDPAIRIVVRRDLNKNNVAVISGGGSGHEPAHVGFIGKGMLTAAVCGDVFASPSVDAVLTAIQAVTGEAGCLLIVKNYTGDRLNFGLAAEKARRLGYNVEMLIVGDDISLPDNKHPRGIAGTILVHKIAGYFAERGYNLATVLREAQYAASNTFSLGVALSSCHLPQETDAAPRHHPGHAELGMGIHGEPGASVIDTQNSAQVVNLMVDKLLAALPETGRLAVMINNLGGVSVAEMAIITRELASSPLHSRIDWLIGPASLVTALDMKGFSLTAIVLEESIEKALLTEVETSNWPTPVPPREITCVVSSHASARVEFQPSANALVAGIVELVTATLSDLETHLNALDAKVGDGDTGSTFAAAAREIASLLHRQQLPLNNLATLFALIGERLTVVMGGSSGVLMSIFFTAAGQKLEQGANVVEALNTGLAQMKFYGGADEGDRTMIDALQPALTSLLAQPKNLQAAFDAAQAGAERTCLSSKANAGRASYLSSESLLGNMDPGAQRLAMVFKALAESELG train_WT_idx002642 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSQFFFNQRTHLVSDVIDGAIIASPWNNLARLESDPAIRIVVRRDLNKNNVAVISGGGSGHEPAHVGFIGKGMLTAAVCGDVFASPSVDAVLTAIQAVTGEAGCLLIVKNYTGDRLNFGLAAEKARRLGYNVEMLIVGDDISLPDNKHPRGIAGTILVHKIAGYFAERGYNLATVLREAQYAASNTFSLGVALSSCHLPQETDAAPRHHPGHAELGMGIHGEPGASVIDTQNSAQVVNLMVDKLLAALPETGRLAVMINNLGGVSVAEMAIITRELASSPLHSRIDWLIGPASLVTALDMKGFSLTAIVLEESIEKALLTEVETSNWPTPVPPREITCVVSSHASARVEFQPSANALVAGIVELVTATLSDLETHLNALDAKVGDGDTGSTFAAAAREIASLLHRQQLPLNNLATLFALIGERLTVVMGGSSGVLMSIFFTAAGQKLEQGANVVEALNTGLAQMKFYGGADEGDRTMIDALQPALTSLLAQPKNLQAAFDAAQAGAERTCLSSKANAGRASYLSSESLLGNMDPGAQRLAMVFKALAESELG train_WT_idx002643 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MEEKQILCVGLVVLDVISLVDKYPKEDSEIRCLSQRWQRGGNASNSCTVLSLLGAPCAFMGSMAPGHVADFLVADFRRRGVDVSQVAWQSKGDTPSSCCIINNSNGNRTIVLHDTSLPDVSATDFEKVDLTQFKWIHIEGRNASEQVKMLQRIDAHNTRQPPEQKIRVSVEVEKPREELFQLFGYGDVVFVSKDVAKHLGFQSAEEALRGLYGRVRKGAVLVCAWAEEGADALGPDGKLLHSDAFPPPRVVDTLGAGDTFNASVIFSLSQGRSVQEALRFGCQVAGKKCGLQGFDGIV train_WT_idx002644 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) OC1OC[C@@H](O)[C@@H](O)[C@H]1O MEEKQILCVGLVVLDVISLVDKYPKEDSEIRCLSQRWQRGGNASNSCTVLSLLGAPCAFMGSMAPGHVADFLVADFRRRGVDVSQVAWQSKGDTPSSCCIINNSNGNRTIVLHDTSLPDVSATDFEKVDLTQFKWIHIEGRNASEQVKMLQRIDAHNTRQPPEQKIRVSVEVEKPREELFQLFGYGDVVFVSKDVAKHLGFQSAEEALRGLYGRVRKGAVLVCAWAEEGADALGPDGKLLHSDAFPPPRVVDTLGAGDTFNASVIFSLSQGRSVQEALRFGCQVAGKKCGLQGFDGIV train_WT_idx002645 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) OCC1(O)OC[C@H](O)[C@@H](O)[C@@H]1O MEEKQILCVGLVVLDVISLVDKYPKEDSEIRCLSQRWQRGGNASNSCTVLSLLGAPCAFMGSMAPGHVADFLVADFRRRGVDVSQVAWQSKGDTPSSCCIINNSNGNRTIVLHDTSLPDVSATDFEKVDLTQFKWIHIEGRNASEQVKMLQRIDAHNTRQPPEQKIRVSVEVEKPREELFQLFGYGDVVFVSKDVAKHLGFQSAEEALRGLYGRVRKGAVLVCAWAEEGADALGPDGKLLHSDAFPPPRVVDTLGAGDTFNASVIFSLSQGRSVQEALRFGCQVAGKKCGLQGFDGIV train_WT_idx002646 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MKTKFCTGGEAEPSPLGLLLSCGSGSAAPAPGVGQQRDAASDLESKQLGGQQPPLALPPPPPLPLPLPLPQPPPPQPPADEQPEPRTRRRAYLWCKEFLPGAWRGLREDEFHISVIRGGLSNMLFQCSLPDTTATLGDEPRKVLLRLYGAILQMRSCNKEGSEQAQKENEFQGAEAMVLESVMFAILAERSLGPKLYGIFPQGRLEQFIPSRRLDTEELSLPDISAEIAEKMATFHGMKMPFNKEPKWLFGTMEKYLKEVLRIKFTEESRIKKLHKLLSYNLPLELENLRSLLESTPSPVVFCHNDCQEGNILLLEGRENSEKQKLMLIDFEYSSYNYRGFDIGNHFCEWMYDYSYEKYPFFRANIRKYPTKKQQLHFISSYLPAFQNDFENLSTEEKSIIKEEMLLEVNRFALASHFLWGLWSIVQAKISSIEFGYMDYAQARFDAYFHQKRKLGV train_WT_idx002647 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MKVGIDAGGTLIKIVQEQDNQRTFKTELTKNIDQVVEWLNQQQIEKLCLTGGNAGVIAENINIPAQIFVEFDAASQGLGILLKEQGHDLADYIFANVGTGTSLHYFDGQSQRRVGGIGTGGGMIQGLGYLLSQITDYKQLTDMAQHGDRNTIDLKVRHIYKDTEPPIPGDLTAANFGHVLHHLDADFTPSNKLAAVIGVVGEVVTTMAITVAREFKTENIVYIGSSFHNNALLRKVVEDYTVLRGCKPYYVENGAFSGAIGALYLEK train_WT_idx002648 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) CC(C)(CO)[C@@H](O)C(O)=NCCC(=O)[O-] MYLLVDVGNTHSVFSITEDGKTFRRWRLSTGVFQTEDELFSHLHPLLGDAMREIKGIGVASVVPTQNTVIERFSQKYFHISPIWVKAKNGCVKWNVKNPSEVGADRVANVVAFVKEYGKNGIIIDMGTATTVDLVVNGSYEGGAILPGFFMMVHSLFRGTAKLPLVEVKPADFVVGKDTEENIRLGVVNGSVYALEGIIGRIKEVYGDLPVVLTGGQSKIVKDMIKHEIFDEDLTIKGVYHFCFGD train_WT_idx002649 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MLLVIDVGNTNTVLGVYHDGKLEYHWRIETSRHKTEDEFGMILRSLFDHSGLMFEQIDGIIISSVVPPIMFALERMCTKYFHIEPQIVGPGMKTGLNIKYDNPKEVGADRIVNAVAAIHLYGNPLIVVDFGTATTYCYIDENKQYMGGAIAPGITISTEALYSRAAKLPRIEITRPDNIIGKNTVSAMQSGILFGYVGQVEGIVKRMKWQAKQEPKVIATGGLAPLIANESDCIDIVDPFLTLKGLELIYERNRVGSV train_WT_idx002650 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) CCCCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)CO MKVGIDAGGTLIKIVQEQDNQRTFKTELTKNIDQVVEWLNQQQIEKLCLTGGNAGVIAENINIPAQIFVEFDAASQGLGILLKEQGHDLADYIFANVGTGTSLHYFDGQSQRRVGGIGTGGGMIQGLGYLLSQITDYKQLTDMAQHGDRNTIDLKVRHIYKDTEPPIPGDLTAANFGHVLHHLDADFTPSNKLAAVIGVVGEVVTTMAITVAREFKTENIVYIGSSFHNNALLRKVVEDYTVLRGCKPYYVENGAFSGAIGALYLEK train_WT_idx002652 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) CC(C)(CO)[C@@H](O)C(O)=NCCC(=O)[O-] MSRLSEPSPYVEFDRRQWRALRMSTPLALTEEELVGLRGLGEQIDLLEVEEVYLPLARLIHLQVAARQRLFAATAEFLGEPQQNPDRPVPFIIGVAGSVAVGKSTTARVLQALLARWDHHPRVDLVTTDGFLYPNAELQRRNLMHRKGFPESYNRRALMRFVTSVKSGSDYACAPVYSHLHYDIIPGAEQVVRHPDILILEGLNVLQTGPTLMVSDLFDFSLYVDARIEDIEQWYVSRFLAMRTTAFADPESHFHHYAAFSDSQAVVAAREIWRTINRPNLVENILPTRPRATLVLRKDADHSINRLRLRKL train_WT_idx002653 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) CC(C)(CO)[C@@H](O)C(O)=NCCC(=O)[O-] MSIKEQTLMTPYLQFDRNQWAALRDSVPMTLSEDEIARLKGINEDLSLEEVAEIYLPLSRLLNFYISSNLRRQAVLEQFLGTNGQRIPYIISIAGSVAVGKSTTARVLQALLSRWPEHRRVELITTDGFLHPNQVLKERGLMKKKGFPESYDMHRLVKFVSDLKSGVPNVTAPVYSHLIYDVIPDGDKTVVQPDILILEGLNVLQSGMDYPHDPHHVFVSDFVDFSIYVDAPEDLLQTWYINRFLKFREGAFTDPDSYFHNYAKLTKEEAIKTAMTLWKEINWLNLKQNILPTRERASLILTKSANHAVEEVRLRK train_WT_idx002654 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSIKEQTLMTPYLQFDRNQWAALRDSVPMTLSEDEIARLKGINEDLSLEEVAEIYLPLSRLLNFYISSNLRRQAVLEQFLGTNGQRIPYIISIAGSVAVGKSTTARVLQALLSRWPEHRRVELITTDGFLHPNQVLKERGLMKKKGFPESYDMHRLVKFVSDLKSGVPNVTAPVYSHLIYDVIPDGDKTVVQPDILILEGLNVLQSGMDYPHDPHHVFVSDFVDFSIYVDAPEDLLQTWYINRFLKFREGAFTDPDSYFHNYAKLTKEEAIKTAMTLWKEINWLNLKQNILPTRERASLILTKSANHAVEEVRLRK train_WT_idx002655 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Cc1ncc(CO)c(C=O)c1O MSMHKALTIAGSDSSGGAGIQADLKTFQEKNVYGMTALTVIVAMDPNNSWNHQVFPIDTDTIRAQLATITDGIGVDAMKTGMLPTVDIIELAAKTIKEKQLKNVVIDPVMVCKGANEVLYPEHAQALREQLAPLATVITPNLFEASQLSGMDELKTVDDMIEAAKKIHALGAQYVVITGGGKLKHEKAVDVLYDGETAEVLESEMIDTPYTHGAGCTFSAAVTAELAKGAEVKEAIYAAKEFITAAIKESFPLNQYVGPTKHSALRLNQQS train_WT_idx002656 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) N[C@@H](CCO)C(=O)O MKVRVKAPCTSANLGVGFDVFGLCLKEPYDVIEVEAIDDKEIIIEVDDKNIPTDPDKNVAGIVAKKMIDDFNIGKGVKITIKKGVKAGSGLGSSAASSAGTAYAINELFKLNLDKLKLVDYASYGELASSGAKHADNVAPAIFGGFTMVTNYEPLEVLHIPIDFKLDILIAIPNISINTKEAREILPKAVGLKDLVNNVGKACGMVYALYNKDKSLFGRYMMSDKVIEPVRGKLIPNYFKIKEEVKDKVYGITISGSGPSIIAFPKEEFIDEVENILRDYYENTIRTEVGKGVEVV train_WT_idx002657 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) N[C@@H](CCO)C(=O)O MVKVYAPASSANMSVGFDVLGAAVTPVDGALLGDVVTVEAAETFSLNNLGRFADKLPSEPRENIVYQCWERFCQELGKQIPVAMTLEKNMPIGSGLGSSACSVVAALMAMNEHCGKPLNDTRLLALMGELEGRISGSIHYDNVAPCFLGGMQLMIEENDIISQQVPGFDEWLWVLAYPGIKVSTAEARAILPAQYRRQDCIAHGRHLAGFIHACYSRQPELAAKLMKDVIAEPYRERLLPGFRQARQAVAEIGAVASGISGSGPTLFALCDKPETAQRVADWLGKNYLQNQEGFVHICRLDTAGARVLEN train_WT_idx002658 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) N[C@H](CCO)C(=O)O MVKVYAPASSANMSVGFDVLGAAVTPVDGALLGDVVTVEAAETFSLNNLGRFADKLPSEPRENIVYQCWERFCQELGKQIPVAMTLEKNMPIGSGLGSSACSVVAALMAMNEHCGKPLNDTRLLALMGELEGRISGSIHYDNVAPCFLGGMQLMIEENDIISQQVPGFDEWLWVLAYPGIKVSTAEARAILPAQYRRQDCIAHGRHLAGFIHACYSRQPELAAKLMKDVIAEPYRERLLPGFRQARQAVAEIGAVASGISGSGPTLFALCDKPETAQRVADWLGKNYLQNQEGFVHICRLDTAGARVLEN train_WT_idx002659 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) CCOC(=O)[C@@H](N)CCO MVKVYAPASSANMSVGFDVLGAAVTPVDGALLGDVVTVEAAETFSLNNLGRFADKLPSEPRENIVYQCWERFCQELGKQIPVAMTLEKNMPIGSGLGSSACSVVAALMAMNEHCGKPLNDTRLLALMGELEGRISGSIHYDNVAPCFLGGMQLMIEENDIISQQVPGFDEWLWVLAYPGIKVSTAEARAILPAQYRRQDCIAHGRHLAGFIHACYSRQPELAAKLMKDVIAEPYRERLLPGFRQARQAVAEIGAVASGISGSGPTLFALCDKPETAQRVADWLGKNYLQNQEGFVHICRLDTAGARVLEN train_WT_idx002661 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) CC(C)OC(=O)[C@@H](N)CCO MVKVYAPASSANMSVGFDVLGAAVTPVDGALLGDVVTVEAAETFSLNNLGRFADKLPSEPRENIVYQCWERFCQELGKQIPVAMTLEKNMPIGSGLGSSACSVVAALMAMNEHCGKPLNDTRLLALMGELEGRISGSIHYDNVAPCFLGGMQLMIEENDIISQQVPGFDEWLWVLAYPGIKVSTAEARAILPAQYRRQDCIAHGRHLAGFIHACYSRQPELAAKLMKDVIAEPYRERLLPGFRQARQAVAEIGAVASGISGSGPTLFALCDKPETAQRVADWLGKNYLQNQEGFVHICRLDTAGARVLEN train_WT_idx002662 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MVKVYAPASSANMSVGFDVLGAAVTPVDGALLGDVVTVEAAETFSLNNLGRFADKLPSEPRENIVYQCWERFCQELGKQIPVAMTLEKNMPIGSGLGSSACSVVAALMAMNEHCGKPLNDTRLLALMGELEGRISGSIHYDNVAPCFLGGMQLMIEENDIISQQVPGFDEWLWVLAYPGIKVSTAEARAILPAQYRRQDCIAHGRHLAGFIHACYSRQPELAAKLMKDVIAEPYRERLLPGFRQARQAVAEIGAVASGISGSGPTLFALCDKPETAQRVADWLGKNYLQNQEGFVHICRLDTAGARVLEN train_WT_idx002664 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSIQENISSLQLRSWVSKSQRDLAKSILIGAPGGPAGYLRRASVAQLTQELGTAFFQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSIIATIGPASRSVERLKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESFAGSPLSYRPVAIALDTKGPEIRTGILQGGPESEVELVKGSQVLVTVDPAFRTRGNANTVWVDYPNIVRVVPVGGRIYIDDGLISLVVQKIGPEGLVTQVENGGVLGSRKGVNLPGAQVDLPGLSEQDVRDLRFGVEHGVDIVFASFVRKASDVAAVRAALGPEGHGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGIEIPAEKVFLAQKMMIGRCNLAGKPVVCATQMLESMITKPRPTRAETSDVANAVLDGADCIMLSGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELRRAAPLSRDPTEVTAIGAVEAAFKCCAAAIIVLTTTGRSAQLLSRYRPRAAVIAVTRSAQAARQVHLCRGVFPLLYREPPEAIWADDVDRRVQFGIESGKLRGFLRVGDLVIVVTGWRPGSGYTNIMRVLSIS train_WT_idx002665 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSIQENISSLQLRSWVSKSQRDLAKSILIGAPGGPAGYLRRASVAQLTQELGTAFFQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSIIATIGPASRSVERLKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESFAGSPLSYRPVAIALDTKGPEIRTGILQGGPESEVELVKGSQVLVTVDPAFRTRGNANTVWVDYPNIVRVVPVGGRIYIDDGLISLVVQKIGPEGLVTQVENGGVLGSRKGVNLPGAQVDLPGLSEQDVRDLRFGVEHGVDIVFASFVRKASDVAAVRAALGPEGHGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGIEIPAEKVFLAQKMMIGRCNLAGKPVVCATQMLESMITKPRPTRAETSDVANAVLDGADCIMLSGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELRRAAPLSRDPTEVTAIGAVEAAFKCCAAAIIVLTTTGRSAQLLSRYRPRAAVIAVTRSAQAARQVHLCRGVFPLLYREPPEAIWADDVDRRVQFGIESGKLRGFLRVGDLVIVVTGWRPGSGYTNIMRVLSIS train_WT_idx002666 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=P(O)(O)OC[C@H]1O[C@@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O MSIQENISSLQLRSWVSKSQRDLAKSILIGAPGGPAGYLRRASVAQLTQELGTAFFQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSIIATIGPASRSVERLKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESFAGSPLSYRPVAIALDTKGPEIRTGILQGGPESEVELVKGSQVLVTVDPAFRTRGNANTVWVDYPNIVRVVPVGGRIYIDDGLISLVVQKIGPEGLVTQVENGGVLGSRKGVNLPGAQVDLPGLSEQDVRDLRFGVEHGVDIVFASFVRKASDVAAVRAALGPEGHGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGIEIPAEKVFLAQKMMIGRCNLAGKPVVCATQMLESMITKPRPTRAETSDVANAVLDGADCIMLSGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELRRAAPLSRDPTEVTAIGAVEAAFKCCAAAIIVLTTTGRSAQLLSRYRPRAAVIAVTRSAQAARQVHLCRGVFPLLYREPPEAIWADDVDRRVQFGIESGKLRGFLRVGDLVIVVTGWRPGSGYTNIMRVLSIS train_WT_idx002667 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) C=C(OP(=O)(O)O)C(=O)O MSRLERLTSLNVVAGSDLRRTSIIGTIGPKTNNPETLVALRKAGLNIVRMNFSHGSYEYHKSVIDNARKSEELYPGRPLAIALDTKGPEIRTGTTTNDVDYPIPPNHEMIFTTDDKYAKACDDKIMYVDYKNITKVISAGRIIYVDDGVLSFQVLEVVDDKTLKVKALNAGKICSHKGVNLPGTDVDLPALSEKDKEDLRFGVKNGVHMVFASFIRTANDVLTIREVLGEQGKDVKIIVKIENQQGVNNFDEILKVTDGVMVARGDLGIEIPAPEVLAVQKKLIAKSNLAGKPVICATQMLESMTYNPRPTRAEVSDVGNAILDGADCVMLSGETAKGNYPINAVTTMAETAVIAEQAIAYLPNYDDMRNCTPKPTSTTETVAASAVAAVFEQKAKAIIVLSTSGTTPRLVSKYRPNCPIILVTRCPRAARFSHLYRGVFPFVFEKEPVSDWTDDVEARINFGIEKAKEFGILKKGDTYVSIQGFKAGAGHSNTLQVSTV train_WT_idx002668 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=P(O)(O)OC[C@H]1O[C@@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O MKKTKIVCTIGPKTESEEMLAKMLDAGMNVMRLNFSHGDYAEHGQRIQNLRNVMSKTGKTAAILLDTKGPEIRTMKLEGGNDVSLKAGQTFTFTTDKSVIGNSEMVAVTYEGFTTDLSVGNTVLVDDGLIGMEVTAIEGNKVICKVLNNGDLGENKGVNLPGVSIALPALAEKDKQDLIFGCEQGVDFVAASFIRKRSDVIEIREHLKAHGGENIHIISKIENQEGLNNFDEILEASDGIMVARGDLGVEIPVEEVIFAQKMMIEKCIRARKVVITATQMLDSMIKNPRPTRAEAGDVANAILDGTDAVMLSGESAKGKYPLEAVSIMATICERTDRVMNSRLEFNNDNRKLRITEAVCRGAVETAEKLDAPLIVVATQGGKSARAVRKYFPDATILALTTNEKTAHQLVLSKGVVPQLVKEITSTDDFYRLGKELALQSGLAHKGDVVVMVSGALVPSGTTNTASVHVL train_WT_idx002670 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=P(O)(O)OC[C@H]1O[C@@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O MSRLERLTSLNVVAGSDLRRTSIIGTIGPKTNNPETLVALRKAGLNIVRMNFSHGSYEYHKSVIDNARKSEELYPGRPLAIALDTKGPEIRTGTTTNDVDYPIPPNHEMIFTTDDKYAKACDDKIMYVDYKNITKVISAGRIIYVDDGVLSFQVLEVVDDKTLKVKALNAGKICSHKGVNLPGTDVDLPALSEKDKEDLRFGVKNGVHMVFASFIRTANDVLTIREVLGEQGKDVKIIVKIENQQGVNNFDEILKVTDGVMVARGDLGIEIPAPEVLAVQKKLIAKSNLAGKPVICATQMLESMTYNPRPTRAEVSDVGNAILDGADCVMLSGETAKGNYPINAVTTMAETAVIAEQAIAYLPNYDDMRNCTPKPTSTTETVAASAVAAVFEQKAKAIIVLSTSGTTPRLVSKYRPNCPIILVTRCPRAARFSHLYRGVFPFVFEKEPVSDWTDDVEARINFGIEKAKEFGILKKGDTYVSIQGFKAGAGHSNTLQVSTV train_WT_idx002671 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSRLERLTSLNVVAGSDLRRTSIIGTIGPKTNNPETLVALRKAGLNIVRMNFSHGSYEYHKSVIDNARKSEELYPGRPLAIALDTKGPEIRTGTTTNDVDYPIPPNHEMIFTTDDKYAKACDDKIMYVDYKNITKVISAGRIIYVDDGVLSFQVLEVVDDKTLKVKALNAGKICSHKGVNLPGTDVDLPALSEKDKEDLRFGVKNGVHMVFASFIRTANDVLTIREVLGEQGKDVKIIVKIENQQGVNNFDEILKVTDGVMVARGDLGIEIPAPEVLAVQKKLIAKSNLAGKPVICATQMLESMTYNPRPTRAEVSDVGNAILDGADCVMLSGETAKGNYPINAVTTMAETAVIAEQAIAYLPNYDDMRNCTPKPTSTTETVAASAVAAVFEQKAKAIIVLSTSGTTPRLVSKYRPNCPIILVTRCPRAARFSHLYRGVFPFVFEKEPVSDWTDDVEARINFGIEKAKEFGILKKGDTYVSIQGFKAGAGHSNTLQVSTV train_WT_idx002672 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) [Mg+2] MDPNSTVSGDGQATAAIEHRSFARIGFLGNPSDVYFGRTISLTIGNFWASVKLEPSEHLVIKPHPFHDLVQFTSLDHLLNRLQNEGYYGGVRLLMAICKVFRNYCKENDIQLHQANFSLSYDTNIPRQTGLSGSSAIVSAALNCLLDFYNVRHLIKVQVRPNIVLSAEKELGIVAGLQDRVAQVYGGLVHMDFSKEHMDKLGHGIYTPMDISLLPPLHLIYAENPSDSGKVHSMVRQRWLDGDEFIISSMKEVGSLAEEGRTALLNKDHSKLVELMNLNFDIRRRMFGDECLGAMNIEMVEVARRVGAASKFTGSGGAVVVFCPEGPSQVKLLEEECRKAGFTLQPVKIAPSCLNDSDIQTL train_WT_idx002673 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Cc1ncc(CO)c(=N)[nH]1 MSMHKALTIAGSDSSGGAGIQADLKTFQEKNVYGMTALTVIVAMDPNNSWNHQVFPIDTDTIRAQLATITDGIGVDAMKTGMLPTVDIIELAAKTIKEKQLKNVVIDPVMVCKGANEVLYPEHAQALREQLAPLATVITPNLFEASQLSGMDELKTVDDMIEAAKKIHALGAQYVVITGGGKLKHEKAVDVLYDGETAEVLESEMIDTPYTHGAGCTFSAAVTAELAKGAEVKEAIYAAKEFITAAIKESFPLNQYVGPTKHSALRLNQQS train_WT_idx002674 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MQKQHNVVAGVDMGATHIRFCLRTAEGETLHCEKKRTAEVIAPGLVSGIGEMIDEQLRRFNARCHGLVMGFPALVSKDKRTIISTPNLPLTAADLYDLADKLENTLNCPVEFSRDVNLQLSWDVVENRLTQQLVLAAYLGTGMGFAVWMNGAPWTGAHGVAGELGHIPLGDMTQHCACGNPGCLETNCSGMALRRWYEQQPRNYPLRDLFVHAENAPFVQSLLENAARAIATSINLFDPDAVILGGGVMDMPAFPRETLVAMTQKYLRRPLPHQVVRFIAASSSDFNGAQGAAILAHQRFLPQFCAKAP train_WT_idx002675 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=CC[C@@H](O)[C@H](O)[C@H](O)CO MQKQHNVVAGVDMGATHIRFCLRTAEGETLHCEKKRTAEVIAPGLVSGIGEMIDEQLRRFNARCHGLVMGFPALVSKDKRTIISTPNLPLTAADLYDLADKLENTLNCPVEFSRDVNLQLSWDVVENRLTQQLVLAAYLGTGMGFAVWMNGAPWTGAHGVAGELGHIPLGDMTQHCACGNPGCLETNCSGMALRRWYEQQPRNYPLRDLFVHAENAPFVQSLLENAARAIATSINLFDPDAVILGGGVMDMPAFPRETLVAMTQKYLRRPLPHQVVRFIAASSSDFNGAQGAAILAHQRFLPQFCAKAP train_WT_idx002676 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O MQKQHNVVAGVDMGATHIRFCLRTAEGETLHCEKKRTAEVIAPGLVSGIGEMIDEQLRRFNARCHGLVMGFPALVSKDKRTIISTPNLPLTAADLYDLADKLENTLNCPVEFSRDVNLQLSWDVVENRLTQQLVLAAYLGTGMGFAVWMNGAPWTGAHGVAGELGHIPLGDMTQHCACGNPGCLETNCSGMALRRWYEQQPRNYPLRDLFVHAENAPFVQSLLENAARAIATSINLFDPDAVILGGGVMDMPAFPRETLVAMTQKYLRRPLPHQVVRFIAASSSDFNGAQGAAILAHQRFLPQFCAKAP train_WT_idx002677 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MYYGFDIGGTKIALGVFDSGRQLQWEKRVPTPRDSYDAFLDAVCELVAEADQRFGCKGSVGIGIPGMPETEDGTLYAANVPAASGKPLRADLSARLDRDVRLDNDANCFALSEAWDDEFTQYPLVMGLILGTGVGGGLIFNGKPITGKSYITGEFGHMRLPVDALTMMGLDFPLRRCGCGQHGCIENYLSGRGFAWLYQHYYHQPLQAPEIIALYDQGDEQARAHVERYLDLLAVCLGNILTIVDPDLVVIGGGLSNFPAITTQLADRLPRHLLPVARVPRIERARHGDAGGMRGAAFLHLTD train_WT_idx002678 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MYYGFDIGGTKIALGVFDSGRQLQWEKRVPTPRDSYDAFLDAVCELVAEADQRFGCKGSVGIGIPGMPETEDGTLYAANVPAASGKPLRADLSARLDRDVRLDNDANCFALSEAWDDEFTQYPLVMGLILGTGVGGGLIFNGKPITGKSYITGEFGHMRLPVDALTMMGLDFPLRRCGCGQHGCIENYLSGRGFAWLYQHYYHQPLQAPEIIALYDQGDEQARAHVERYLDLLAVCLGNILTIVDPDLVVIGGGLSNFPAITTQLADRLPRHLLPVARVPRIERARHGDAGGMRGAAFLHLTD train_WT_idx002679 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MYYGLDIGGTKIELAIFDTQLALQDKWRLSTPGQDYSAFMATLAEQIEKADQQCGERGTVGIALPGVVKADGTVISSNVPCLNQRRVAHDLAQLLNRTVAIGNDCRCFALSEAVLGVGRGYSRVLGMILGTGTGGGLCIDGKLYLGANRLAGEFGHQGVSANVACRHQLPLYVCGCGLEGCAETYVSGTGLGRLYQDIAGQTADTFAWLNALRCNDPLAIKTFDTYMDILGSLMASLVLAMDPDIIVLGGGLSEVEEILAALPQATKAHLFDGVTLPQFKLADFGSASGVRGAALLGHGLDAGISYEA train_WT_idx002680 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) CC(O)=N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O MTETSISGLRGPKSMYFMEIVDVSSQESSVLSSIVESFTSAVSASNLGVYSDEVLCDIKSSLKENSPITMLPNYNVSPTGDEHGQYLVIDLGGSTLRIAVVDISKPHPNLSRSERITIVVEKSWIIGNDFKRIDGEFFKYIGSKINEILMGQNVIDVKSVINTGITWSFPLETTDYNRGKIKHVSKGYTVGEDIYDKDLKMVLEDTLRQEYGLTLDVQSILNDSLAVYSAGCFIDSKMKLAMVLGTGINMCCSLKRSSDIHPSKMLADATLFNCELSLFGQNLCKDFATKYDIIIDKRFAGLSHHFKTFMEPDPITKTLFQPHELMTSGRYLPELTRLVVVDLIEAGEIFQNVDHQQMYQEYGGFSGELICFVHENDDYDDIHDKLCKAYGWTTVGLSDIVCLKEVVSCIIKRAAFIVANAIIAFFKLLGSDELGGDVTIGYVGSVLNYFHKYRRLIVEYVNSAEEAKGIKVDLKLIENSSIIGAAIGAAYHK train_WT_idx002681 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MAALRQPQVAELLAEARRAFREEFGAEPELAVSAPGRVNLIGEHTDYNQGLVLPMALELMTVLVGSPRKDGLVSLLTTSEGADEPQRLQFPLPTAQRSLEPGTPRWANYVKGVIQYYPAAPLPGFSAVVVSSVPLGGGLSSSASLEVATYTFLQQLCPDSGTIAARAQVCQQAEHSFAGMPCGIMDQFISLMGQKGHALLIDCRSLETSLVPLSDPKLAVLITNSNVRHSLASSEYPVRRRQCEEVARALGKESLREVQLEELEAARDLVSKEGFRRARHVVGEIRRTAQAAAALRRGDYRAFGRLMVESHRSLRDDYEVSCPELDQLVEAALAVPGVYGSRMTGGGFGGCTVTLLEASAAPHAMRHIQEHYGGTATFYLSQAADGAKVLCL train_WT_idx002682 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) CC(O)=N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O MTTLAIDIGGTKLAAALIGADGQIRDRRELPTPASQTPEALRDALSALVSPLQAHAQRVAIASTGIIRDGSLLALNPHNLGGLLHFPLVKTLEQLTNLPTIAINDAQAAAWAEFQALDGDITDMVFITVSTGVGGGVVSGCKLLTGPGGLAGHIGHTLADPHGPVCGCGRTGCVEAIASGRGIAAAAQGELAGADAKTIFTRAGQGDEQAQQLIHRSARTLARLIADIKATTDCQCVVVGGSVGLAEGYLALVETYLAQEPAAFHVDLLAAHYRHDAGLLGAALLAQGEKL train_WT_idx002685 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1 MEGKAYALASGTIINAIATGKGSAFGLDLKVYAKVKLIDDGKNKIEGKVLDNPNIKPNLIVRCVKNTLDYFGLNYSAYVETKTEIPIKSGLSSSSATSNAVVLATFDALGEKIDDELILNLGIKSSFDEKLTVTGAYDDATASYYGGITITDNIERKILKRDKMRDDLNVLILIPNLEKNVDVNRMKLIKDYVEIAFNEAINGNYFKALFLNGILYASALNFPTNIAIDALDAGAITAGLSGTGPSYIAMVEDENVEKVKEKLNRYGKVILTKPNNDGASIY train_WT_idx002686 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MTEPIFMVGARGCGKTTVGRELARALGYEFVDTDIFMQHTSGMTVADVVAAEGWPGFRRRESEALQAVATPNRVVATGGGMVLLEQNRQFMRAHGTVVYLFAPAEELALRLQASPQAHQRPTLTGRPIAEEMEAVLREREALYQDVAHYVVDATQPPAAIVCELMQTMRLPAA train_WT_idx002687 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MATPPKRSCPSFSASSEGTRIKKISIEGNIAAGKSTFVNILKQLCEDWEVVPEPVARWCNVQSTQDEFEELTMSQKNGGNVLQMMYEKPERWSFTFQTYACLSRIRAQLASLNGKLKDAEKPVLFFERSVYSDRYIFASNLYESECMNETEWTIYQDWHDWMNNQFGQSLELDGIIYLQATPETCLHRIYLRGRNEEQGIPLEYLEKLHYKHESWLLHRTLKTNFDYLQEVPILTLDVNEDFKDKYESLVEKVKEFLSTL train_WT_idx002688 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) N=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(O)n1 MATPPKRSCPSFSASSEGTRIKKISIEGNIAAGKSTFVNILKQLCEDWEVVPEPVARWCNVQSTQDEFEELTMSQKNGGNVLQMMYEKPERWSFTFQTYACLSRIRAQLASLNGKLKDAEKPVLFFERSVYSDRYIFASNLYESECMNETEWTIYQDWHDWMNNQFGQSLELDGIIYLQATPETCLHRIYLRGRNEEQGIPLEYLEKLHYKHESWLLHRTLKTNFDYLQEVPILTLDVNEDFKDKYESLVEKVKEFLSTL train_WT_idx002689 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)C2(F)F)c(O)n1 MNNYGIPQNAIITIAGTVGVGKSTLTQALADKLNFKTSFENVEHNPYLDKFYSDFERWSFHLQIYFLAERFKEQKRMFEYGGGFVQDRSIYEDVDIFAKMHEEEGTMSKEDFKTYSDLFNAMVMTPYFPKPDVMIYLECNYDEVIDRIIERGREMEINTDPEYWKKLFKRYDDWINSFNACPVVRININEYDIHKDPESLNPMINKIARIIQTYRQVDTR train_WT_idx002691 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 MKIAIFGTVGAGKSTISAEISKKLGYEIFKEPVEENPYFEQYYKDLKKTVFKMQIYMLTARSKQLKQAKNLENIIFDRTLLEDPIFMKVNYDLNNVDQTDYNTYIDFYNNVVLENLKIPENKLSFDIVIYLRVSTKTAISRIKKRGRSEELLIGEEYWETLNKNYEEFYKQNVYDFPFFVVDAELDVKTQIELIMNKLNSIKNPN train_WT_idx002692 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=P([O-])([O-])OP(=O)([O-])[O-] MVKKVALLTAGGFAPCLSSAIAELIKRYTEVSPETTLIGYRYGYEGLLKGDSLEFSPAVRAHYDRLFSFGGSPIGNSRVKLTNVKDLVARGLVASGDDPLKVAADQLIADGVDVLHTIGGDDTNTTAADLAAYLAQHDYPLTVVGLPKTIDNDIVPIRQSLGAWTAADEGARFAANVIAEHNAAPRELIIHEIMGRNCGYLAAETSRRYVAWLDAQQWLPEAGLDRRGWDIHALYVPEATIDLDAEAERLRTVMDEVGSVNIFISEGAGVPDIVAQMQATGQEVPTDAFGHVQLDKINPGAWFAKQFAERIGAGKTMVQKSGYFSRSAKSNAQDLELIAATATMAVDAALAGTPGVVGQDEEAGDKLSVIDFKRIAGHKPFDITLDWYTQLLARIGQPAPIAAA train_WT_idx002693 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=P([O-])([O-])[O-] MSLSALHKYRLQYKPVLPKHIADIDNITIEEGAKTQSAVNQKELSELFKHTYGLPICNIVAGKNADIHRVIRCGFILSGGPAAGGHNVVAGLFDGLMKGNKENKLYGFRCGAGGILSNDYIEITAELVDKHRNTGGFDLVGSGRTKIETEEQFATAFKHITALKLNAMVVVGGDDSNTNAALLAEYFAAHGSDCVFVGVPKTIDGDLKNQYIETSFGFDTACKTYSELIGNIQRDAISSRKYWHFIKVMGRSASHIALEAALETQPTYCIISEEVEDKKMTVSQIASEIADIVIERHKKGLNFGVVLIPEGLVEFIPEVKALIKELNNLLAHKKEEYSKITEFSAQKAFVCENISESCAATFKNLPDNIAKQLLLDRDPHGNVNVSAIETESFVSGIVKAEIVKRGIKVPFTPVHHFFGYEGRCAFPSNFDSTYCYALGYTAFILLALKKTGQICCISGLQKPAEEWICGGVPLTIMMNMEQRNGEMKPVIKKALVEIEGKPFKFYQSKRAQWASAEDFVFPGAIQYFGPSEVCDQPTKTLLLEQN train_WT_idx002694 train +syringaldazine O=P([O-])([O-])[O-] MSVKRRDHILIPKNPDAPLPSLKIEEVGECTIDNIYASPEPFVNGMTMKLSAVKNHGIERDSGEVELAGPMEKIFYNPETTKVAIVTCGGLCPGLNNVIRGLVLNLYNRYHVNNIFGLRWGYEGLVPELSEVQRLTPEIVSDIHQKGGSILGTSRGAQSPEVMAQFLIDNNFNILFTLGGDGTLRGANAINKELRRRKVPITVVGIPKTIDNDICYTDSTFGFQTAVGLSQEAINAVHSEAKSAKNGIGIVRLMGRDAGFIALYASLANGDANLVLIPEIDIPITQICEFVGKRIMSKGHVVIVVAEGALQNQKPKDLDLGTDKSGNILHWDSINYLRDSITKYLKSIGIEEHTIKFVDPSYMIRSAPCSAADAHFCMCLANAAVHVAMAGKTGLVICHHHNNFVSVPIDRTSYYIKRVNTDGPLYTMMTAIEKPK train_WT_idx002695 train +syringaldazine O=P([O-])([O-])OP(=O)([O-])[O-] MSVKRRDHILIPKNPDAPLPSLKIEEVGECTIDNIYASPEPFVNGMTMKLSAVKNHGIERDSGEVELAGPMEKIFYNPETTKVAIVTCGGLCPGLNNVIRGLVLNLYNRYHVNNIFGLRWGYEGLVPELSEVQRLTPEIVSDIHQKGGSILGTSRGAQSPEVMAQFLIDNNFNILFTLGGDGTLRGANAINKELRRRKVPITVVGIPKTIDNDICYTDSTFGFQTAVGLSQEAINAVHSEAKSAKNGIGIVRLMGRDAGFIALYASLANGDANLVLIPEIDIPITQICEFVGKRIMSKGHVVIVVAEGALQNQKPKDLDLGTDKSGNILHWDSINYLRDSITKYLKSIGIEEHTIKFVDPSYMIRSAPCSAADAHFCMCLANAAVHVAMAGKTGLVICHHHNNFVSVPIDRTSYYIKRVNTDGPLYTMMTAIEKPK train_WT_idx002696 train +syringaldazine O=P([O-])([O-])OP(=O)([O-])[O-] MNTSLFKQERQKYIPKLPNILKKDFNNISLVYGENTEAIQDRQALKEFFKNTYGLPIISFTEGESSLSFSKALNIGIILSGGPAPGGHNVISGVFDAIKKFNPNSKLFGFKGGPLGLLENDKIELTESLINSYRNTGGFDIVSSGRTKIETEEHYNKALFVAKENNLNAIIIIGGDDSNTNAAILAEYFKKNGENIQVIGVPKTIDADLRNDHIEISFGFDSATKIYSELIGNLCRDAMSTKKYWHFVKLMGRSASHVALECALKTHPNICIVSEEVLAKKKTLSEIIDEMVSVILKRSLNGDNFGVVIVPEGLIEFIPEVKSLMLELCDIFDKNEGEFKGLNIEKMKEIFVAKLSDYMKGVYLSLPLFIQFELIKSILERDPHGNFNVSRVPTEKLFIEMIQSRLNDMKKRGEYKGSFTPVDHFFGYEGRSAFPSNFDSDYCYSLGYNAVVLILNGLTGYMSCIKNLNLKPTDWIAGGVPLTMLMNMEERYGEKKPVIKKALVDLEGRPFKEFVKNRDKWALNNLYLYPGPVQYFGSSEIVDEITETLKLELLK train_WT_idx002698 train +syringaldazine CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO MDPAGGPRGVLPRPCRVLVLLNPRGGKGKALQLFRSHVQPLLAEAEISFTLMLTERRNHARELVRSEELGRWDALVVMSGDGLMHEVVNGLMERPDWETAIQKPLCSLPAGSGNALAASLNHYAGYEQVTNEDLLTNCTLLLCRRLLSPMNLLSLHTASGLRLFSVLSLAWGFIADVDLESEKYRRLGEMRFTLGTFLRLAALRTYRGRLAYLPVGRVGSKTPASPVVVQQGPVDAHLVPLEEPVPSHWTVVPDEDFVLVLALLHSHLGSEMFAAPMGRCAAGVMHLFYVRAGVSRAMLLRLFLAMEKGRHMEYECPYLVYVPVVAFRLEPKDGKGVFAVDGELMVSEAVQGQVHPNYFWMVSGCVEPPPSWKPQQMPPPEEPL train_WT_idx002700 train +syringaldazine Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MAKMRISPELKKLIEKYRCVKDTEGMSPAKVYKLVGENENLYLKMTDSRYKGTTYDVEREKDMMLWLEGKLPVPKVLHFERHDGWSNLLMSEADGVLCSEEYEDEQSPEKIIELYAECIRLFHSIDISDCPYTNSLDSRLAELDYLLNNDLADVDCENWEEDTPFKDPRELYDFLKTEKPEEELVFSHGDLGDSNIFVKDGKVSGFIDLGRSGRADKWYDIAFCVRSIREDIGEEQYVELFFDLLGIKPDWEKIKYYILLDELF train_WT_idx002702 train +syringaldazine NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O MAKMRISPELKKLIEKYRCVKDTEGMSPAKVYKLVGENENLYLKMTDSRYKGTTYDVEREKDMMLWLEGKLPVPKVLHFERHDGWSNLLMSEADGVLCSEEYEDEQSPEKIIELYAECIRLFHSIDISDCPYTNSLDSRLAELDYLLNNDLADVDCENWEEDTPFKDPRELYDFLKTEKPEEELVFSHGDLGDSNIFVKDGKVSGFIDLGRSGRADKWYDIAFCVRSIREDIGEEQYVELFFDLLGIKPDWEKIKYYILLDELF train_WT_idx002703 train +syringaldazine NC[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O.O=S(=O)(O)O MAKMRISPELKKLIEKYRCVKDTEGMSPAKVYKLVGENENLYLKMTDSRYKGTTYDVEREKDMMLWLEGKLPVPKVLHFERHDGWSNLLMSEADGVLCSEEYEDEQSPEKIIELYAECIRLFHSIDISDCPYTNSLDSRLAELDYLLNNDLADVDCENWEEDTPFKDPRELYDFLKTEKPEEELVFSHGDLGDSNIFVKDGKVSGFIDLGRSGRADKWYDIAFCVRSIREDIGEEQYVELFFDLLGIKPDWEKIKYYILLDELF train_WT_idx002704 train +syringaldazine NCC[C@H](O)C(O)=N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O[C@@H]2O[C@H](CO)C(O)[C@H]2O)[C@H]1O MAKMRISPELKKLIEKYRCVKDTEGMSPAKVYKLVGENENLYLKMTDSRYKGTTYDVEREKDMMLWLEGKLPVPKVLHFERHDGWSNLLMSEADGVLCSEEYEDEQSPEKIIELYAECIRLFHSIDISDCPYTNSLDSRLAELDYLLNNDLADVDCENWEEDTPFKDPRELYDFLKTEKPEEELVFSHGDLGDSNIFVKDGKVSGFIDLGRSGRADKWYDIAFCVRSIREDIGEEQYVELFFDLLGIKPDWEKIKYYILLDELF train_WT_idx002705 train +syringaldazine NCC[C@H](O)C(O)=N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O MAKMRISPELKKLIEKYRCVKDTEGMSPAKVYKLVGENENLYLKMTDSRYKGTTYDVEREKDMMLWLEGKLPVPKVLHFERHDGWSNLLMSEADGVLCSEEYEDEQSPEKIIELYAECIRLFHSIDISDCPYTNSLDSRLAELDYLLNNDLADVDCENWEEDTPFKDPRELYDFLKTEKPEEELVFSHGDLGDSNIFVKDGKVSGFIDLGRSGRADKWYDIAFCVRSIREDIGEEQYVELFFDLLGIKPDWEKIKYYILLDELF train_WT_idx002706 train +syringaldazine Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSDVTIVKEGWVQKRGEYIKNWRPRYFLLKTDGSFIGYKEKPQDVDLPYPLNNFSVAKCQLMKTERPKPNTFIIRCLQWTTVIERTFHVDTPEEREEWTEAIQAVADRLQRQEEERMNCSPTSQIDNIGEEEMDASTTHHKRKTMNDFDYLKLLGKGTFGKVILVREKASGKYYAMKILKKEVIIAKDEVAHTLTESRVLKNTRHPFLTSLKYSFQTKDRLCFVMEYVNGGELFFHLSRERVFSEDRTRFYGAEIVSALDYLHSGKIVYRDLKLENLMLDKDGHIKITDFGLCKEGITDAATMKTFCGTPEYLAPEVLEDNDYGRAVDWWGLGVVMYEMMCGRLPFYNQDHEKLFELILMEDIKFPRTLSSDAKSLLSGLLIKDPNKRLGGGPDDAKEIMRHSFFSGVNWQDVYDKKLVPPFKPQVTSETDTRYFDEEFTAQTITITPPEKYDEDGMDCMDNERRPHFPQFSYSASGRE train_WT_idx002709 train +syringaldazine Cc1[nH]c(=N)[nH]c(=N)c1OCCCOc1cc(Cl)c(Cl)cc1Cl MERPPGLRPGAGGPWEMRERLGTGGFGNVCLYQHRELDLKIAIKSCRLELSTKNRERWCHEIQIMKKLNHANVVKACDVPEELNILIHDVPLLAMEYCSGGDLRKLLNKPENCCGLKESQILSLLSDIGSGIRYLHENKIIHRDLKPENIVLQDVGGKIIHKIIDLGYAKDVDQGSLCTSFVGTLQYLAPELFENKPYTATVDYWSFGTMVFECIAGYRPFLHHLQPFTWHEKIKKKDPKCIFACEEMSGEVRFSSHLPQPNSLCSLVVEPMENWLQLMLNWDPQQRGGPVDLTLKQPRCFVLMDHILNLKIVHILNMTSAKIISFLLPPDESLHSLQSRIERETGINTGSQELLSETGISLDPRKPASQCVLDGVRGCDSYMVYLFDKSKTVYEGPFASRSLSDCVNYIVQDSKIQLPIIQLRKVWAEAVHYVSGLKEDYSRLFQGQRAAMLSLLRYNANLTKMKNTLISASQQLKAKLEFFHKSIQLDLERYSEQMTYGISSEKMLKAWKEMEEKAIHYAEVGVIGYLEDQIMSLHAEIMELQKSPYGRRQGDLMESLEQRAIDLYKQLKHRPSDHSYSDSTEMVKIIVHTVQSQDRVLKELFGHLSKLLGCKQKIIDLLPKVEVALSNIKEADNTVMFMQGKRQKEIWHLLKIACTQSSARSLVGSSLEGAVTPQTSAWLPPTSAEHDHSLSCVVTPQDGETSAQMIEENLNCLGHLSTIIHEANEEQGNSMMNLDWSWLTE train_WT_idx002710 train +syringaldazine Cc1[nH]c(=N)[nH]c(=N)c1OCCCOc1cc(Cl)c(Cl)cc1Cl MSWSPSLTTQTCGAWEMKERLGTGGFGNVIRWHNQETGEQIAIKQCRQELSPRNRERWCLEIQIMRRLTHPNVVAARDVPEGMQNLAPNDLPLLAMEYCQGGDLRKYLNQFENCCGLREGAILTLLSDIASALRYLHENRIIHRDLKPENIVLQQGEQRLIHKIIDLGYAKELDQGSLCTSFVGTLQYLAPELLEQQKYTVTVDYWSFGTLAFECITGFRPFLPNWQPVQWHSKVRQKSEVDIVVSEDLNGTVKFSSSLPYPNNLNSVLAERLEKWLQLMLMWHPRQRGTDPTYGPNGCFKALDDILNLKLVHILNMVTGTIHTYPVTEDESLQSLKARIQQDTGIPEEDQELLQEAGLALIPDKPATQCISDGKLNEGHTLDMDLVFLFDNSKITYETQISPRPQPESVSCILQEPKRNLAFFQLRKVWGQVWHSIQTLKEDCNRLQQGQRAAMMNLLRNNSCLSKMKNSMASMSQQLKAKLDFFKTSIQIDLEKYSEQTEFGITSDKLLLAWREMEQAVELCGRENEVKLLVERMMALQTDIVDLQRSPMGRKQGGTLDDLEEQARELYRRLREKPRDQRTEGDSQEMVRLLLQAIQSFEKKVRVIYTQLSKTVVCKQKALELLPKVEEVVSLMNEDEKTVVRLQEKRQKELWNLLKIACSKVRGPVSGSPDSMNASRLSQPGQLMSQPSTASNSLPEPAKKSEELVAEAHNLCTLLENAIQDTVREQDQSFTALDWSWLQTEEEEHSCLEQAS train_WT_idx002712 train +syringaldazine CC1=C(/C=C/C(C)=C/C=C\C(C)=C\C=O)C(C)(C)CCC1 MVDMGALDNLIANTAYLQARKPSDCDSKELQRRRRSLALPGLQGCAELRQKLSLNFHSLCEQQPIGRRLFRDFLATVPTFRKAATFLEDVQNWELAEEGPTKDSALQGLVATCASAPAPGNPQPFLSQAVATKCQAATTEEERVAAVTLAKAEAMAFLQEQPFKDFVTSAFYDKFLQWKLFEMQPVSDKYFTEFRVLGKGGFGEVCAVQVKNTGKMYACKKLDKKRLKKKGGEKMALLEKEILEKVSSPFIVSLAYAFESKTHLCLVMSLMNGGDLKFHIYNVGTRGLDMSRVIFYSAQIACGMLHLHELGIVYRDMKPENVLLDDLGNCRLSDLGLAVEMKGGKPITQRAGTNGYMAPEILMEKVSYSYPVDWFAMGCSIYEMVAGRTPFKDYKEKVSKEDLKQRTLQDEVKFQHDNFTEEAKDICRLFLAKKPEQRLGSREKSDDPRKHHFFKTINFPRLEAGLIEPPFVPDPSVVYAKDIAEIDDFSEVRGVEFDDKDKQFFKNFATGAVPIAWQEEIIETGLFEELNDPNRPTGCEEGNSSKSGVCLLL train_WT_idx002713 train +syringaldazine Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MDFGSLETVVANSAFIAARGSFDGSSSQPSRDKKYLAKLKLPPLSKCESLRDSLSLEFESVCLEQPIGKKLFQQFLQSAEKHLPALELWKDIEDYDTADNDLQPQKAQTILAQYLDPQAKLFCSFLDEGIVAKFKEGPVEIQDGLFQPLLQATLAHLGQAPFQEYLGSLYFLRFLQWKWLEAQPMGEDWFLDFRVLGKGGFGEVSACQMKATGKLYACKKLNKKRLKKRKGYQGAMVEKKILMKVHSRFIVSLAYAFETKADLCLVMTIMNGGDIRYHIYNVNEENPGFPEPRALFYTAQIICGLEHLHQRRIVYRDLKPENVLLDNDGNVRISDLGLAVELLDGQSKTKGYAGTPGFMAPELLQGEEYDFSVDYFALGVTLYEMIAARGPFRARGEKVENKELKHRIISEPVKYPDKFSQASKDFCEALLEKDPEKRLGFRDETCDKLRAHPLFKDLNWRQLEAGMLMPPFIPDSKTVYAKDIQDVGAFSTVKGVAFDKTDTEFFQEFATGNCPIPWQEEMIETGIFGELNVWRSDGQMPDDMKGISGGSSSSSKSGMCLVS train_WT_idx002714 train +syringaldazine Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MDIGGLTTVVANSAYISARGSFDGTANPASNRDKKYHSKLKLPHITVCEDLRETLDLQFRSICVEQPIGKRLFQEYLETANEYKGPCRLWRDVEEYDTAEDKDRTQKAAKILQRYMEPSAKHFCPFLPENGITKVKERHQEAADDLFVEILACVFDFLKEVPFTFYLETMYFKRFLQWKWLEMQPVAEDWFLDFRVLGKGGFGEVSACQMRATGKLYACKKLNKKRLKKRKGYEGAMVEKRILARVHSRFIVSLAYAFQTKTELCLVMTIMNGGDLRYHIYNVDENNPGFSEPRACYYAAQIIQGLEHLHQKKIIYRDLKPENVLLDNEGNVRISDLGLAVELADGQEKTKGYAGTPGFMAPELLKGEEYDYSVDYFTLGVTLYEFIAAKGPFRTRGEKVENKEVKKRILNDPVTYSEKFSENAKSICEGLLAKEVDKRLGFKNGTCDEIRTHPFFSQLNWRKLDAGILPPPFVPDSKTVYAKDLDDVGAFSTVKGVCLEDDDKCFFDEFASGNISIPWQEEMIETGIYGELNVWGPGGAVPNDLRRESILEQPPKSSTCSVS train_WT_idx002715 train +syringaldazine Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGHRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLAQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPPLDQEEMES train_WT_idx002716 train +syringaldazine CC(C)C(=O)C(=O)O MILASVLRSGPGGGLPLRPLLGPALALRARSTSATDTHHVEMARERSKTVTSFYNQSAIDAAAEKPSVRLTPTMMLYAGRSQDGSHLLKSARYLQQELPVRIAHRIKGFRCLPFIIGCNPTILHVHELYIRAFQKLTDFPPIKDQADEAQYCQLVRQLLDDHKDVVTLLAEGLRESRKHIEDEKLVRYFLDKTLTSRLGIRMLATHHLALHEDKPDFVGIICTRLSPKKIIEKWVDFARRLCEHKYGNAPRVRINGHVAARFPFIPMPLDYILPELLKNAMRATMESHLDTPYNVPDVVITIANNDVDLIIRISDRGGGIAHKDLDRVMDYHFTTAEASTQDPRISPLFGHLDMHSGAQSGPMHGFGFGLPTSRAYAEYLGGSLQLQSLQGIGTDVYLRLRHIDGREESFRI train_WT_idx002717 train +syringaldazine Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(=N)[nH]1 MILASVLRSGPGGGLPLRPLLGPALALRARSTSATDTHHVEMARERSKTVTSFYNQSAIDAAAEKPSVRLTPTMMLYAGRSQDGSHLLKSARYLQQELPVRIAHRIKGFRCLPFIIGCNPTILHVHELYIRAFQKLTDFPPIKDQADEAQYCQLVRQLLDDHKDVVTLLAEGLRESRKHIEDEKLVRYFLDKTLTSRLGIRMLATHHLALHEDKPDFVGIICTRLSPKKIIEKWVDFARRLCEHKYGNAPRVRINGHVAARFPFIPMPLDYILPELLKNAMRATMESHLDTPYNVPDVVITIANNDVDLIIRISDRGGGIAHKDLDRVMDYHFTTAEASTQDPRISPLFGHLDMHSGAQSGPMHGFGFGLPTSRAYAEYLGGSLQLQSLQGIGTDVYLRLRHIDGREESFRI train_WT_idx002718 train +syringaldazine Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MTGVPETVFEELKRYVGWGDGDERALRSLHGAAAPHFPRLAEEFYDRILGHEGARTALVGGESQVGHLKVTMIAWLDELLGGPWDEAYWDRRYRIGRVHVRIGLPQHYMFGAMNVHRTGLARLAYERFHGDPPELERVRNALGKVLDLELAVMLHTYREDLLAQQARVERLSTFGQLVGSIGHDLRNPLGVIETSLYILRTRTGEDERARKHLDRIGEQLGVANGIITNLLDMIRDRPLAREPVELAAVVGGAAESVRRPTGVSLALEGLDALPPVEGDPGQLRQVFVNLLENAVFAASPEGVVAVRASRADGLVALDVEDSGPGVDPATRRRLFEPLITTKDKGIGLGLALVKRIAERHGGTVEYSDRPGGGARFTVRLPA train_WT_idx002719 train +syringaldazine [Mg+2] MTGVPETVFEELKRYVGWGDGDERALRSLHGAAAPHFPRLAEEFYDRILGHEGARTALVGGESQVGHLKVTMIAWLDELLGGPWDEAYWDRRYRIGRVHVRIGLPQHYMFGAMNVHRTGLARLAYERFHGDPPELERVRNALGKVLDLELAVMLHTYREDLLAQQARVERLSTFGQLVGSIGHDLRNPLGVIETSLYILRTRTGEDERARKHLDRIGEQLGVANGIITNLLDMIRDRPLAREPVELAAVVGGAAESVRRPTGVSLALEGLDALPPVEGDPGQLRQVFVNLLENAVFAASPEGVVAVRASRADGLVALDVEDSGPGVDPATRRRLFEPLITTKDKGIGLGLALVKRIAERHGGTVEYSDRPGGGARFTVRLPA train_WT_idx002720 train +syringaldazine Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MKKLLRLFFPLSLRVRFLLATAAVVLVLSLAYGMVALIGYSVSFDKTTFRLLRGESNLFYTLAKWENNKLHVELPENIDKQSPTMTLIYDENGQLLWAQRDVPWLMKMIQPDWLKSNGFHEIEADVNDTSLLLSGDHSIQQQLQEVREDDDDAEMTHSVAVNVYPATSRMPKLTIVVVDTIPVELKSSYMVWSWFIYVLSANLLLVIPLLWVAAWWSLRPIEALAKEVRELEEHNRELLNPATTRELTSLVRNLNRLLKSERERYDKYRTTLTDLTHSLKTPLAVLQSTLRSLRSEKMSVSDAEPVMLEQISRISQQIGYYLHRASMRGGTLLSRELHPVAPLLDNLTSALNKVYQRKGVNISLDISPEISFVGEQNDFVEVMGNVLDNACKYCLEFVEISARQTDEHLYIVVEDDGPGIPLSKREVIFDRGQRVDTLRPGQGVGLAVAREITEQYEGKIVAGESMLGGARMEVIFGRQHSAPKDE train_WT_idx002722 train +syringaldazine CC(=O)[O-] MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV train_WT_idx002724 train +syringaldazine [Mg+2] MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV train_WT_idx002725 train +syringaldazine CC(=O)OP(=O)(O)O MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV train_WT_idx002726 train +syringaldazine Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV train_WT_idx002727 train +syringaldazine [Mg+2] MADILKSVKRIVVKVGSSILVDNQEIAAHRIEALCQFIADLQTKYEVILVTSGAVAAGYTKKEMDKSYVPNKQALASMGQPLLMHMYYTELQKHGILCAQMLLAAYDLDSRKRTINAHNTIEVLISHKVIPIINENDATALEELVFGDNDRLSALVAHHFKANLLVILSDIDGYYTENPRTSTNATIRSVVHELSPDDLVAEATPNNRFATGGIVTKLQAAQFLLERGGKMYLSSGFHLEKARQFLLGGSHEIGTLFYSRVSS train_WT_idx002728 train +syringaldazine Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MADILKSVKRIVVKVGSSILVDNQEIAAHRIEALCQFIADLQTKYEVILVTSGAVAAGYTKKEMDKSYVPNKQALASMGQPLLMHMYYTELQKHGILCAQMLLAAYDLDSRKRTINAHNTIEVLISHKVIPIINENDATALEELVFGDNDRLSALVAHHFKANLLVILSDIDGYYTENPRTSTNATIRSVVHELSPDDLVAEATPNNRFATGGIVTKLQAAQFLLERGGKMYLSSGFHLEKARQFLLGGSHEIGTLFYSRVSS train_WT_idx002729 train +syringaldazine Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MNEFPVVLVINCGSSSIKFSVLDVATCDVLMAGIADGMNTENAFLSINGDKPINLAHSNYEDALKAIAFELEKRDLTDSVALIGHRIAHGGELFTQSVIITDEIIDNIRRVSPLAPLHNYANLSGIDAARHLFPAVRQVAVFDTSFHQTLAPEAYLYGLPWEYFSSLGVRRYGFHGTSHRYVSRRAYELLDLDEKDSGLIVAHLGNGASICAVRNGQSVDTSMGMTPLEGLMMGTRSGDVDFGAMAWIAKETGQTLSDLERVVNKESGLLGISGLSSDLRVLEKAWHEGHERARLAIKTFVHRIARHIAGHAASLHRLDGIIFTGGIGENSVLIRQLVIEHLGVLGLTLDVEMNKQPNSHGERIISANPSQVICAVIPTNEEKMIALDAIHLGNVKAPVEFA train_WT_idx002730 train +2,6-dimethoxyphenol CC(=O)[O-] MNEFPVVLVINCGSSSIKFSVLDVATCDVLMAGIADGMNTENAFLSINGDKPINLAHSNYEDALKAIAFELEKRDLTDSVALIGHRIAHGGELFTQSVIITDEIIDNIRRVSPLAPLHNYANLSGIDAARHLFPAVRQVAVFDTSFHQTLAPEAYLYGLPWEYFSSLGVRRYGFHGTSHRYVSRRAYELLDLDEKDSGLIVAHLGNGASICAVRNGQSVDTSMGMTPLEGLMMGTRSGDVDFGAMAWIAKETGQTLSDLERVVNKESGLLGISGLSSDLRVLEKAWHEGHERARLAIKTFVHRIARHIAGHAASLHRLDGIIFTGGIGENSVLIRQLVIEHLGVLGLTLDVEMNKQPNSHGERIISANPSQVICAVIPTNEEKMIALDAIHLGNVKAPVEFA train_WT_idx002731 train +2,6-dimethoxyphenol Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSLNVIALGGNAILDTDPTDEGQKAVVNHAAKYIAEFVAKGEQVIVCHGNGPQVGNLLLQQKAGESEKNPALKLDTCVAMTQGSIGYWLQNALTNEFEKRNIAKPVISVVTQVRVDKEDPSFKKPSKPIGPFYTKEEADAEAAKDGSTYVEDAGRGYRKVVPSPMPKEIVEKEAVRALVEADVLTICSGGGGIPVVAEDGQYVGVEAVNDKDFSARVLAENVDADRLIILTGVDNIYINYNQPDQKALEQISVAEAEEYIKEGHFAAGSMLPKIEAALDFVKGDDKRKAIITSIENLENIDKEAGTVISQKG train_WT_idx002732 train +2,6-dimethoxyphenol Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MGKKMVVALGGNAILSNDASAHAQQQALVQTSAYLVHLIKQGHRLIVSHGNGPQVGNLLLQQQAADSEKNPAMPLDTCVAMTQGSIGYWLSNALNQELNKAGIKKQVATVLTQVVVDPADEAFKNPTKPIGPFLTEAEAKEAMQAGAIFKEDAGRGWRKVVPSPKPIDIHEAETINTLIKNDIITISCGGGGIPVVGQELKGVEAVIDKDFASEKLAELVDADALVILTGVDYVCINYGKPDEKQLTNVTVAELEEYKQAGHFAPGSMLPKIEAAIQFVESQPNKQAIITSLENLGSMSGDEIVGTVVTK train_WT_idx002733 train +2,6-dimethoxyphenol NC(=O)[O-] MSLNVIALGGNAILDTDPTDEGQKAVVNHAAKYIAEFVAKGEQVIVCHGNGPQVGNLLLQQKAGESEKNPALKLDTCVAMTQGSIGYWLQNALTNEFEKRNIAKPVISVVTQVRVDKEDPSFKKPSKPIGPFYTKEEADAEAAKDGSTYVEDAGRGYRKVVPSPMPKEIVEKEAVRALVEADVLTICSGGGGIPVVAEDGQYVGVEAVNDKDFSARVLAENVDADRLIILTGVDNIYINYNQPDQKALEQISVAEAEEYIKEGHFAAGSMLPKIEAALDFVKGDDKRKAIITSIENLENIDKEAGTVISQKG train_WT_idx002734 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) NC(=O)[O-] MGKKMVVALGGNAILSNDASAHAQQQALVQTSAYLVHLIKQGHRLIVSHGNGPQVGNLLLQQQAADSEKNPAMPLDTCVAMTQGSIGYWLSNALNQELNKAGIKKQVATVLTQVVVDPADEAFKNPTKPIGPFLTEAEAKEAMQAGAIFKEDAGRGWRKVVPSPKPIDIHEAETINTLIKNDIITISCGGGGIPVVGQELKGVEAVIDKDFASEKLAELVDADALVILTGVDYVCINYGKPDEKQLTNVTVAELEEYKQAGHFAPGSMLPKIEAAIQFVESQPNKQAIITSLENLGSMSGDEIVGTVVTK train_WT_idx002735 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSLSNKLTLDKLDVKGKRVVMRVDFNVPMKNNQITNNQRIKAAVPSIKFCLDNGAKSVVLMSHLGRPDGVPMPDKYSLEPVAVELKSLLGKDVLFLKDCVGPEVEKACANPAAGSVILLENLRFHVEEEGKGKDASGNKVKAEPAKIEAFRASLSKLGDVYVNDAFGTAHRAHSSMVGVNLPQKAGGFLMKKELNYFAKALESPERPFLAILGGAKVADKIQLINNMLDKVNEMIIGGGMAFTFLKVLNNMEIGTSLFDEEGAKIVKDLMSKAEKNGVKITLPVDFVTADKFDENAKTGQATVASGIPAGWMGLDCGPESSKKYAEAVTRAKQIVWNGPVGVFEWEAFARGTKALMDEVVKATSRGCITIIGGGDTATCCAKWNTEDKVSHVSTGGGASLELLEGKVLPGVDALSNI train_WT_idx002736 train +2,6-dimethoxyphenol Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)nc1O MSLSNKLTLDKLDVKGKRVVMRVDFNVPMKNNQITNNQRIKAAVPSIKFCLDNGAKSVVLMSHLGRPDGVPMPDKYSLEPVAVELKSLLGKDVLFLKDCVGPEVEKACANPAAGSVILLENLRFHVEEEGKGKDASGNKVKAEPAKIEAFRASLSKLGDVYVNDAFGTAHRAHSSMVGVNLPQKAGGFLMKKELNYFAKALESPERPFLAILGGAKVADKIQLINNMLDKVNEMIIGGGMAFTFLKVLNNMEIGTSLFDEEGAKIVKDLMSKAEKNGVKITLPVDFVTADKFDENAKTGQATVASGIPAGWMGLDCGPESSKKYAEAVTRAKQIVWNGPVGVFEWEAFARGTKALMDEVVKATSRGCITIIGGGDTATCCAKWNTEDKVSHVSTGGGASLELLEGKVLPGVDALSNI train_WT_idx002739 train +2,6-dimethoxyphenol N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1 MSLSNKLTLDKLDVKGKRVVMRVDFNVPMKNNQITNNQRIKAAVPSIKFCLDNGAKSVVLMSHLGRPDGVPMPDKYSLEPVAVELKSLLGKDVLFLKDCVGPEVEKACANPAAGSVILLENLRFHVEEEGKGKDASGNKVKAEPAKIEAFRASLSKLGDVYVNDAFGTAHRAHSSMVGVNLPQKAGGFLMKKELNYFAKALESPERPFLAILGGAKVADKIQLINNMLDKVNEMIIGGGMAFTFLKVLNNMEIGTSLFDEEGAKIVKDLMSKAEKNGVKITLPVDFVTADKFDENAKTGQATVASGIPAGWMGLDCGPESSKKYAEAVTRAKQIVWNGPVGVFEWEAFARGTKALMDEVVKATSRGCITIIGGGDTATCCAKWNTEDKVSHVSTGGGASLELLEGKVLPGVDALSNI train_WT_idx002740 train +2,6-dimethoxyphenol N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(O)n1 MSLSNKLTLDKLDVKGKRVVMRVDFNVPMKNNQITNNQRIKAAVPSIKFCLDNGAKSVVLMSHLGRPDGVPMPDKYSLEPVAVELKSLLGKDVLFLKDCVGPEVEKACANPAAGSVILLENLRFHVEEEGKGKDASGNKVKAEPAKIEAFRASLSKLGDVYVNDAFGTAHRAHSSMVGVNLPQKAGGFLMKKELNYFAKALESPERPFLAILGGAKVADKIQLINNMLDKVNEMIIGGGMAFTFLKVLNNMEIGTSLFDEEGAKIVKDLMSKAEKNGVKITLPVDFVTADKFDENAKTGQATVASGIPAGWMGLDCGPESSKKYAEAVTRAKQIVWNGPVGVFEWEAFARGTKALMDEVVKATSRGCITIIGGGDTATCCAKWNTEDKVSHVSTGGGASLELLEGKVLPGVDALSNI train_WT_idx002741 train +2,6-dimethoxyphenol O=C(O)C(O)COP(=O)(O)O MTVLKMTDLDLQGKRVLIREDLNVPVKDGVVTSDARILASLPTIKLALEKGAAVMVCSHLGRPTEGEFSAENSLKPVADYLSKALGREVPLVSDYLNGVDVKAGDIVLFENVRFNKGEKKNADELAKQYAALCDVFVMDAFGTAHRAEGPTHGVAKFAKVAAAGPLLAAELDALGKALGAPAKPMAAIVAGSKVSTKLDVLNSLSQICDLLIVGGGIASTFLAAAGHPVGKSLYEPDLLDTARAIAAKVNVPLPTDVVVAKEFAESAEATVKLIADVAADDMILDIGPQTAEHFAQLLKTSKTILWNGPVGVFEFDQFGNGTKVLAKAIADSAAFSIAGGGDTLAAIDKYGVADQISYISTGGGAFLEFVEGKVLPAVEVLESRAKA train_WT_idx002742 train +2,6-dimethoxyphenol Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSLSSKLSVQDLDLKDKRVFIRVDFNVPLDGKKITSNQRIVAALPTIKYVLEHHPRYVVLASHLGRPNGERNEKYSLAPVAKELQSLLGKDVTFLNDCVGPEVEAAVKASAPGSVILLENLRYHIEEEGSRKVDGQKVKASKEDVQKFRHELSSLADVYINDAFGTAHRAHSSMVGFDLPQRAAGFLLEKELKYFGKALENPTRPFLAILGGAKVADKIQLIDNLLDKVDSIIIGGGMAFTFKKVLENTEIGDSIFDKAGAEIVPKLMEKAKAKGVEVVLPVDFIIADAFSADANTKTVTDKEGIPAGWQGLDNGPESRKLFAATVAKAKTIVWNGPPGVFEFEKFAAGTKALLDEVVKSSAAGNTVIIGGGDTATVAKKYGVTDKISHVSTGGGASLELLEGKELPGVAFLSEKK train_WT_idx002743 train +2,6-dimethoxyphenol O=C(O)[C@H](O)COP(=O)(O)O MFRLRDFEYYNRTVFLRVDLNSPMSNGKIISDARFRAVLPTIKYLIESGAKVVVGTHQGKPYSEEYSTTEEHARILSELLNMHVEYVEDIFGKYARERIKAMKPGEVIVLENLRFSAEEVKNATIEECEKTFFVRKLSQVIDLVVNDAFAAAHRSQPSLVGFARIKPMIMGFLMEKEVDALTKAYESEEKPRVYVLGGAKVDDSLKVAENVLRKEKADLILTGGLVGQLFTLAKGFDLGRENIKFLEKKGILKYVDWAEKILDEFYPYVRTPVDFAIDFKGERVEIDLLSDEKRLFDEYPILDIGSRTVEKYREILLKARIIVANGPMGVFEREEFAVGTIGVFKAIGESPAFSVIGGGHSIASIYKYNITGISHISTGGGAMLTFFAGEKLPVLEALKISYEKFSNLLS train_WT_idx002744 train +2,6-dimethoxyphenol [Mg+2] MFKFYTMDDFDYSGSRVLVRVDINSPVDPHTGRILDDTRMRLHSKTLKELVDENAKVAILAHQSRPGKRDFTTMEEHSKVLSNILDMPVTYVEDIFGCAARESIRNMENGDIILLENVRFYSEEVLKRDPKVQAETHLVRKLSSVVDYYINDAFAAAHRSQPSLVGFPLKLPSAAGRLMEREVKTLYKIIKNVEKPCVYILGGVKIDDSIMIMKNILKNGSADYILTSGLVANVFLEASGIDIKEKNRKILYRKNYKKFIKMAKKLKDKYGEKILTPVDVAINKNGKRIDVPIDDIPNFPIYDIGMETIKIYAEKIREAKTIFANGPAGVFEEQQFSIGTEDLLNAIASSNAFSVIAGGHLAAAAEKMGISNKINHISSGGGACIAFLSGEELPAIKVLEEARKRSDKYI train_WT_idx002745 train +2,6-dimethoxyphenol Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MFKFYTMDDFDYSGSRVLVRVDINSPVDPHTGRILDDTRMRLHSKTLKELVDENAKVAILAHQSRPGKRDFTTMEEHSKVLSNILDMPVTYVEDIFGCAARESIRNMENGDIILLENVRFYSEEVLKRDPKVQAETHLVRKLSSVVDYYINDAFAAAHRSQPSLVGFPLKLPSAAGRLMEREVKTLYKIIKNVEKPCVYILGGVKIDDSIMIMKNILKNGSADYILTSGLVANVFLEASGIDIKEKNRKILYRKNYKKFIKMAKKLKDKYGEKILTPVDVAINKNGKRIDVPIDDIPNFPIYDIGMETIKIYAEKIREAKTIFANGPAGVFEEQQFSIGTEDLLNAIASSNAFSVIAGGHLAAAAEKMGISNKINHISSGGGACIAFLSGEELPAIKVLEEARKRSDKYI train_WT_idx002746 train +2,6-dimethoxyphenol O=C(O)[C@H](O)COP(=O)(O)O MFKFYTMDDFDYSGSRVLVRVDINSPVDPHTGRILDDTRMRLHSKTLKELVDENAKVAILAHQSRPGKRDFTTMEEHSKVLSNILDMPVTYVEDIFGCAARESIRNMENGDIILLENVRFYSEEVLKRDPKVQAETHLVRKLSSVVDYYINDAFAAAHRSQPSLVGFPLKLPSAAGRLMEREVKTLYKIIKNVEKPCVYILGGVKIDDSIMIMKNILKNGSADYILTSGLVANVFLEASGIDIKEKNRKILYRKNYKKFIKMAKKLKDKYGEKILTPVDVAINKNGKRIDVPIDDIPNFPIYDIGMETIKIYAEKIREAKTIFANGPAGVFEEQQFSIGTEDLLNAIASSNAFSVIAGGHLAAAAEKMGISNKINHISSGGGACIAFLSGEELPAIKVLEEARKRSDKYI train_WT_idx002747 train +2,6-dimethoxyphenol O=C(O)C(O)COP(=O)(O)O MSLSSKLSVQDLDLKDKRVFIRVDFNVPLDGKKITSNQRIVAALPTIKYVLEHHPRYVVLASHLGRPNGERNEKYSLAPVAKELQSLLGKDVTFLNDCVGPEVEAAVKASAPGSVILLENLRYHIEEEGSRKVDGQKVKASKEDVQKFRHELSSLADVYINDAFGTAHRAHSSMVGFDLPQRAAGFLLEKELKYFGKALENPTRPFLAILGGAKVADKIQLIDNLLDKVDSIIIGGGMAFTFKKVLENTEIGDSIFDKAGAEIVPKLMEKAKAKGVEVVLPVDFIIADAFSADANTKTVTDKEGIPAGWQGLDNGPESRKLFAATVAKAKTIVWNGPPGVFEFEKFAAGTKALLDEVVKSSAAGNTVIIGGGDTATVAKKYGVTDKISHVSTGGGASLELLEGKELPGVAFLSEKK train_WT_idx002749 train +2,6-dimethoxyphenol O=C(O)[C@H](O)COP(=O)(O)O MSLSSKLSVQDLDLKDKRVFIRVDFNVPLDGKKITSNQRIVAALPTIKYVLEHHPRYVVLASHLGRPNGERNEKYSLAPVAKELQSLLGKDVTFLNDCVGPEVEAAVKASAPGSVILLENLRYHIEEEGSRKVDGQKVKASKEDVQKFRHELSSLADVYINDAFGTAHRAHSSMVGFDLPQRAAGFLLEKELKYFGKALENPTRPFLAILGGAKVADKIQLIDNLLDKVDSIIIGGGMAFTFKKVLENTEIGDSIFDKAGAEIVPKLMEKAKAKGVEVVLPVDFIIADAFSADANTKTVTDKEGIPAGWQGLDNGPESRKLFAATVAKAKTIVWNGPPGVFEFEKFAAGTKALLDEVVKSSAAGNTVIIGGGDTATVAKKYGVTDKISHVSTGGGASLELLEGKELPGVAFLSEKK train_WT_idx002750 train +2,6-dimethoxyphenol Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSLSNKLTLDKLDVKGKRVVMRVDFNVPMKNNQITNNQRIKAAVPSIKFCLDNGAKSVVLMSHLGRPDGVPMPDKYSLEPVAAELKSLLGKDVLFLKDCVGSEVENACANPAAGTVILLENLRFHVEEEGKGKDASGNKVKAEPAKIDAFRASLSKLGDVYVNDAFGTAHRAHSSMVGVNLPQKAGGFLMKKELNYFAKALESPERPFLAILGGAKVADKIQLINNMLDKVNEMIIGGGMAFTFLKVLNNMEIGTSLYDEEGAKIVKDLMAKAEKNGVKITLPVDFVTADKFDENAKTGQATVASGIPAGWMGLDCGTESSKKYAEAVARAKQIVWNGPVGVFEWEAFARGTKSLMDEVVKATSRGCITIIGGGDTATCCAKWNTEDKVSHVSTGGGASLELLEGKVLPGVDALSNV train_WT_idx002751 train +2,6-dimethoxyphenol O=C(OP(=O)(O)O)[C@H](O)COP(=O)(O)O MSLSNKLTLDKLDVKGKRVVMRVDFNVPMKNNQITNNQRIKAAVPSIKFCLDNGAKSVVLMSHLGRPDGVPMPDKYSLEPVAAELKSLLGKDVLFLKDCVGSEVENACANPAAGTVILLENLRFHVEEEGKGKDASGNKVKAEPAKIDAFRASLSKLGDVYVNDAFGTAHRAHSSMVGVNLPQKAGGFLMKKELNYFAKALESPERPFLAILGGAKVADKIQLINNMLDKVNEMIIGGGMAFTFLKVLNNMEIGTSLYDEEGAKIVKDLMAKAEKNGVKITLPVDFVTADKFDENAKTGQATVASGIPAGWMGLDCGTESSKKYAEAVARAKQIVWNGPVGVFEWEAFARGTKSLMDEVVKATSRGCITIIGGGDTATCCAKWNTEDKVSHVSTGGGASLELLEGKVLPGVDALSNV train_WT_idx002752 train +2,6-dimethoxyphenol Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSLSNKLTLDKLDVKGKRVVMRVDFNVPMKNNQITNNQRIKAAVPSIKFCLDNGAKSVVLMSHLGRPDGVPMPDKYSLEPVAAELKSLLGKDVLFLKDCVGSEVENACANPAAGTVILLENLRFHVEEEGKGKDASGNKVKAEPAKIDAFRASLSKLGDVYVNDAFGTAHRAHSSMVGVNLPQKAGGFLMKKELNYFAKALESPERPFLAILGGAKVADKIQLINNMLDKVNEMIIGGGMAFTFLKVLNNMEIGTSLYDEEGAKIVKDLMAKAEKNGVKITLPVDFVTADKFDENAKTGQATVASGIPAGWMGLDCGTESSKKYAEAVARAKQIVWNGPVGVFEWEAFARGTKSLMDEVVKATSRGCITIIGGGDTATCCAKWNTEDKVSHVSTGGGASLELLEGKVLPGVDALSNV train_WT_idx002753 train +2,6-dimethoxyphenol O=C(O)[C@H](O)COP(=O)(O)O MSLSNKLTLDKLDVKGKRVVMRVDFNVPMKNNQITNNQRIKAAVPSIKFCLDNGAKSVVLMSHLGRPDGVPMPDKYSLEPVAAELKSLLGKDVLFLKDCVGSEVENACANPAAGTVILLENLRFHVEEEGKGKDASGNKVKAEPAKIDAFRASLSKLGDVYVNDAFGTAHRAHSSMVGVNLPQKAGGFLMKKELNYFAKALESPERPFLAILGGAKVADKIQLINNMLDKVNEMIIGGGMAFTFLKVLNNMEIGTSLYDEEGAKIVKDLMAKAEKNGVKITLPVDFVTADKFDENAKTGQATVASGIPAGWMGLDCGTESSKKYAEAVARAKQIVWNGPVGVFEWEAFARGTKSLMDEVVKATSRGCITIIGGGDTATCCAKWNTEDKVSHVSTGGGASLELLEGKVLPGVDALSNV train_WT_idx002754 train +2,6-dimethoxyphenol O=C(OP(=O)(O)O)[C@H](O)COP(=O)(O)O MGFTKKSLDQIDVKDKRVFMRVDFNVPMEKGKITNTKRIDATIPSIQYCLDHGCKAVVLASHLGRPDGHVVPELTLKPVAEKLEEILKHKVIFLNDCVGEEVIKACANPAPGSVILLENVRFHPEEEGSSIVDGKKVKADPEKVKEFREQLTKLGDVYVNDAFGTVHRAHSTMVGVNLSPKVSGFLVKKELGYFAKAFDHINRPYLGILGGAKVADKIPIINNFLEKVDQLIICGGMAYTFLAASKNMKIGKSLFDASKVEMCKELLAKAEAKKVEILLPFDFVACDKFGEDANTQICTLEEGIPEGWEGVDCGPKTSALWREKILAAKTIMWNGPCGVFEIDKFSAGTKALCEAVAAATQAGVLTIVGGGDTPTALKKFGLDKQVSHISTGGGASLELLQGLPLPGVANLDDAE train_WT_idx002756 train +catechol Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MGFTKKSLDQIDVKDKRVFMRVDFNVPMEKGKITNTKRIDATIPSIQYCLDHGCKAVVLASHLGRPDGHVVPELTLKPVAEKLEEILKHKVIFLNDCVGEEVIKACANPAPGSVILLENVRFHPEEEGSSIVDGKKVKADPEKVKEFREQLTKLGDVYVNDAFGTVHRAHSTMVGVNLSPKVSGFLVKKELGYFAKAFDHINRPYLGILGGAKVADKIPIINNFLEKVDQLIICGGMAYTFLAASKNMKIGKSLFDASKVEMCKELLAKAEAKKVEILLPFDFVACDKFGEDANTQICTLEEGIPEGWEGVDCGPKTSALWREKILAAKTIMWNGPCGVFEIDKFSAGTKALCEAVAAATQAGVLTIVGGGDTPTALKKFGLDKQVSHISTGGGASLELLQGLPLPGVANLDDAE train_WT_idx002757 train +catechol Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSLSSKLSVQDLDLKDKRVFIRVDFNVPLDGKKITSNQRIVAALPTIKYVLEHHPRYVVLASHLGRPNGERNEKYSLAPVAKELQSLLGKDVTFLNDCVGPEVEAAVKASAPGSVILLENLRYHIEEEGSRKVDGQKVKASKEDVQKFRHELSSLADVYINDAFGTAHRAHSSMVGFDLPQRAAGFLLEKELKYFGKALENPTRPFLAILGGAKVADKIQLIDNLLDKVDSIIIGGGMAFTFKKVLENTEIGDSIFDKAGAEIVPKLMEKAKAKGVEVVLPVDFIIADAFSADANTKTVTDKEGIPAGWQGLDNGPESRKLFAATVAKAKTIVWNGPPGVFEFEKFAAGTKALLDEVVKSSAAGNTVIIGGGDTATVAKKYGVTDKISHVSTGGGASLELLEGKELPGVAFLSEKK train_WT_idx002759 train +2,6-dimethoxyphenol Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MPMDFQPTSSHSNWVVQKFGGTSVGKFPVQIVDDIVKHYSKPDGPNNNVAVVCSARSSYTKAEGTTSRLLKCCDLASQESEFQDIIEVIRQDHIDNADRFILNPALQAKLVDDTNKELELVKKYLNASKVLGEVSSRTVDLVMSCGEKLSCLFMTALCNDRGCKAKYVDLSHIVPSDFSASALDNSFYTFLVQALKEKLAPFVSAKERIVPVFTGFFGLVPTGLLNGVGRGYTDLCAALIAVAVNADELQVWKEVDGIFTADPRKVPEARLLDSVTPEEASELTYYGSEVIHPFTMEQVIRAKIPIRIKNVQNPLGNGTIIYPDNVAKKGESTPPHPPENLSSSFYEKRKRGATAITTKNDIFVINIHSNKKTLSHGFLAQIFTILDKYKLVVDLISTSEVHVSMALPIPDADSLKSLRQAEEKLRILGSVDITKKLSIVSLVGKHMKQYIGIAGTMFTTLAEEGINIEMISQGANEINISCVINESDSIKALQCIHAKLLSERTNTSNQFEHAIDERLEQLKRLGI train_WT_idx002761 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) C[C@@H](O)[C@H](N)C(=O)O MPMDFQPTSSHSNWVVQKFGGTSVGKFPVQIVDDIVKHYSKPDGPNNNVAVVCSARSSYTKAEGTTSRLLKCCDLASQESEFQDIIEVIRQDHIDNADRFILNPALQAKLVDDTNKELELVKKYLNASKVLGEVSSRTVDLVMSCGEKLSCLFMTALCNDRGCKAKYVDLSHIVPSDFSASALDNSFYTFLVQALKEKLAPFVSAKERIVPVFTGFFGLVPTGLLNGVGRGYTDLCAALIAVAVNADELQVWKEVDGIFTADPRKVPEARLLDSVTPEEASELTYYGSEVIHPFTMEQVIRAKIPIRIKNVQNPLGNGTIIYPDNVAKKGESTPPHPPENLSSSFYEKRKRGATAITTKNDIFVINIHSNKKTLSHGFLAQIFTILDKYKLVVDLISTSEVHVSMALPIPDADSLKSLRQAEEKLRILGSVDITKKLSIVSLVGKHMKQYIGIAGTMFTTLAEEGINIEMISQGANEINISCVINESDSIKALQCIHAKLLSERTNTSNQFEHAIDERLEQLKRLGI train_WT_idx002762 train +guaiacol N[C@@H](CC(=O)O)C(=O)O MRVLKFGGTSVANAERFLRVADILESNARQGQVATVLSAPAKITNHLVAMIEKTISGQDALPNISDAERIFAELLTGLAAAQPGFPLAQLKTFVDQEFAQIKHVLHGISLLGQCPDSINAALICRGEKMSIAIMAGVLEARGHNVTVIDPVEKLLAVGHYLESTVDIAESTRRIAASRIPADHMVLMAGFTAGNEKGELVVLGRNGSDYSAAVLAACLRADCCEIWTDVDGVYTCDPRQVPDARLLKSMSYQEAMELSYFGAKVLHPRTITPIAQFQIPCLIKNTGNPQAPGTLIGASRDEDELPVKGISNLNNMAMFSVSGPGMKGMVGMAARVFAAMSRARISVVLITQSSSEYSISFCVPQSDCVRAERAMQEEFYLELKEGLLEPLAVTERLAIISVVGDGMRTLRGISAKFFAALARANINIVAIAQGSSERSISVVVNNDDATTGVRVTHQMLFNTDQVIEVFVIGVGGVGGALLEQLKRQQSWLKNKHIDLRVCGVANSKALLTNVHGLNLENWQEELAQAKEPFNLGRLIRLVKEYHLLNPVIVDCTSSQAVADQYADFLREGFHVVTPNKKANTSSMDYYHQLRYAAEKSRRKFLYDTNVGAGLPVIENLQNLLNAGDELMKFSGILSGSLSYIFGKLDEGMSFSEATTLAREMGYTEPDPRDDLSGMDVARKLLILARETGRELELADIEIEPVLPAEFNAEGDVAAFMANLSQLDDLFAARVAKARDEGKVLRYVGNIDEDGVCRVKIAEVDGNDPLFKVKNGENALAFYSHYYQPLPLVLRGYGAGNDVTAAGVFADLLRTLSWKLGV train_WT_idx002763 train +2,6-dimethoxyphenol N[C@@H](CC(=O)O)C(=O)O MSEIVVSKFGGTSVADFDAMNRSADIVLSDANVRLVVLSASAGITNLLVALAEGLEPGERFEKLDAIRNIQFAILERLRYPNVIREEIERLLENITVLAEAAALATSPALTDELVSHGELMSTLLFVEILRERDVQAQWFDVRKVMRTNDRFGRAEPDIAALAELAALQLLPRLNEGLVITQGFIGSENKGRTTTLGRGGSDYTAALLAEALHASRVDIWTDVPGIYTTDPRVVSAAKRIDEIAFAEAAEMATFGAKVLHPATLLPAVRSDIPVFVGSSKDPRAGGTLVCNKTENPPLFRALALRRNQTLLTLHSLNMLHSRGFLAEVFGILARHNISVDLITTSEVSVALTLDTTGSTSTGDTLLTQSLLMELSALCRVEVEEGLALVALIGNDLSKACGVGKEVFGVLEPFNIRMICYGASSHNLCFLVPGEDAEQVVQKLHSNLFE train_WT_idx002764 train +catechol N[C@@H](CC(=O)O)C(=O)O MATLKPSFTVSPPNSNPIRFGSFPPQCFLRVPKPRRLILPRFRKTTGGGGGLIRCELPDFHLSATATTVSGVSTVNLVDQVQIPKGEMWSVHKFGGTCVGNSQRIRNVAEVIINDNSERKLVVVSAMSKVTDMMYDLIRKAQSRDDSYLSALEAVLEKHRLTARDLLDGDDLASFLSHLHNDISNLKAMLRAIYIAGHASESFSDFVAGHGELWSAQMLSYVVRKTGLECKWMDTRDVLIVNPTSSNQVDPDFGESEKRLDKWFSLNPSKIIIATGFIASTPQNIPTTLKRDGSDFSAAIMGALLRARQVTIWTDVDGVYSADPRKVNEAVILQTLSYQEAWEMSYFGANVLHPRTIIPVMRYNIPIVIRNIFNLSAPGTIICQPPEDDYDLKLTTPVKGFATIDNLALINVEGTGMAGVPGTASDIFGCVKDVGANVIMISQASSEHSVCFAVPEKEVNAVSEALRSRFSEALQAGRLSQIEVIPNCSILAAVGQKMASTPGVSCTLFSALAKANINVRAISQGCSEYNVTVVIKREDSVKALRAVHSRFFLSRTTLAMGIVGPGLIGATLLDQLRDQAAVLKQEFNIDLRVLGITGSKKMLLSDIGIDLSRWRELLNEKGTEADLDKFTQQVHGNHFIPNSVVVDCTADSAIASRYYDWLRKGIHVITPNKKANSGPLDQYLKLRDLQRKSYTHYFYEATVGAGLPIISTLRGLLETGDKILRIEGICSGTLSYLFNNFVGDRSFSEVVTEAKNAGFTEPDPRDDLSGTDVARKVIILARESGLKLDLADLPIRSLVPEPLKGCTSVEEFMEKLPQYDGDLAKERLDAENSGEVLRYVGVVDAVNQKGTVELRRYKKEHPFAQLAGSDNIIAFTTTRYKDHPLIVRGPGAGAQVTAGGIFSDILRLASYLGAPS train_WT_idx002765 train +2,6-dimethoxyphenol N[C@@H](CC(=O)O)C(=O)O MPVVSLAKVVTSPAVAGDLAVRVPFIYGKRLVSNRVSFGKLRRRSCIGQCVRSELQSPRVLGSVTDLALDNSVENGHLPKGDSWAVHKFGGTCVGNSERIKDVAAVVVKDDSERKLVVVSAMSKVTDMMYDLIHRAESRDDSYLSALSGVLEKHRATAVDLLDGDELSSFLARLNDDINNLKAMLRAIYIAGHATESFSDFVVGHGELWSAQMLAAVVRKSGLDCTWMDARDVLVVIPTSSNQVDPDFVESEKRLEKWFTQNSAKIIIATGFIASTPQNIPTTLKRDGSDFSAAIMSALFRSHQLTIWTDVDGVYSADPRKVSEAVVLKTLSYQEAWEMSYFGANVLHPRTIIPVMKYDIPIVIRNIFNLSAPGTMICRQIDDEDGFKLDAPVKGFATIDNLALVNVEGTGMAGVPGTASAIFSAVKEVGANVIMISQASSEHSVCFAVPEKEVKAVSEALNSRFRQALAGGRLSQIEIIPNCSILAAVGQKMASTPGVSATFFNALAKANINIRAIAQGCSEFNITVVVKREDCIRALRAVHSRFYLSRTTLAVGIIGPGLIGGTLLDQIRDQAAVLKEEFKIDLRVIGITGSSKMLMSESGIDLSRWRELMKEEGEKADMEKFTQYVKGNHFIPNSVMVDCTADADIASCYYDWLLRGIHVVTPNKKANSGPLDQYLKIRDLQRKSYTHYFYEATVGAGLPIISTLRGLLETGDKILRIEGIFSGTLSYLFNNFVGTRSFSEVVAEAKQAGFTEPDPRDDLSGTDVARKVTILARESGLKLDLEGLPVQNLVPKPLQACASAEEFMEKLPQFDEELSKQREEAEAAGEVLRYVGVVDAVEKKGTVELKRYKKDHPFAQLSGADNIIAFTTKRYKEQPLIVRGPGAGAQVTAGGIFSDILRLAFYLGAPS train_WT_idx002766 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) N[C@@H](CC(=O)O)C(=O)O MAATRVRCCHSNAAFTRLPLTRHRNSPTLPISLNRVDFPTLKKLSLPIGDGSSIRKVSGSGSRNIVRAVLEEKKTEAITEVDEKGITCVMKFGGSSVASAERMKEVADLILTFPEESPVIVLSAMGKTTNNLLLAGEKAVSCGVSNASEIEELSIIKELHIRTVKELNIDPSVILTYLEELEQLLKGIAMMKELTLRTRDYLVSFGECLSTRIFAAYLNTIGVKARQYDAFEIGFITTDDFTNGDILEATYPAVAKRLYDDWMHDPAVPIVTGFLGKGWKTGAVTTLGRGGSDLTATTIGKALGLKEIQVWKDVDGVLTCDPTIYKRATPVPYLTFDEAAELAYFGAQVLHPQSMRPAREGEIPVRVKNSYNPKAPGTIITKTRDMTKSILTSIVLKRNVTMLDIASTRMLGQVGFLAKVFSIFEELGISVDVVATSEVSISLTLDPSKLWSRELIQQELDHVVEELEKIAVVNLLKGRAIISLIGNVQHSSLILERAFHVLYTKGVNVQMISQGASKVNISFIVNEAEAEGCVQALHKSFFESGDLSELLIQPRLGNGSPVRTLQVEN train_WT_idx002767 train +2,6-dimethoxyphenol Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSEIVVSKFGGTSVADFDAMNRSADIVLSDANVRLVVLSASAGITNLLVALAEGLEPGERFEKLDAIRNIQFAILERLRYPNVIREEIERLLENITVLAEAAALATSPALTDELVSHGELMSTLLFVEILRERDVQAQWFDVRKVMRTNDRFGRAEPDIAALAELAALQLLPRLNEGLVITQGFIGSENKGRTTTLGRGGSDYTAALLAEALHASRVDIWTDVPGIYTTDPRVVSAAKRIDEIAFAEAAEMATFGAKVLHPATLLPAVRSDIPVFVGSSKDPRAGGTLVCNKTENPPLFRALALRRNQTLLTLHSLNMLHSRGFLAEVFGILARHNISVDLITTSEVSVALTLDTTGSTSTGDTLLTQSLLMELSALCRVEVEEGLALVALIGNDLSKACGVGKEVFGVLEPFNIRMICYGASSHNLCFLVPGEDAEQVVQKLHSNLFE train_WT_idx002768 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) CN(CC(=O)O)C(=N)N MPFGNTHNKFKLNYKPEEEYPDLSKHNNHMAKVLTLELYKKLRDKETPSGFTVDDVIQTGVDNPGHPFIMTVGCVAGDEESYEVFKELFDPIISDRHGGYKPTDKHKTDLNHENLKGGDDLDPNYVLSSRVRTGRSIKGYTLPPHCSRGERRAVEKLSVEALNSLTGEFKGKYYPLKSMTEKEQQQLIDDHFLFDKPVSPLLLASGMARDWPDARGIWHNDNKSFLVWVNEEDHLRVISMEKGGNMKEVFRRFCVGLQKIEEIFKKAGHPFMWNQHLGYVLTCPSNLGTGLRGGVHVKLAHLSKHPKFEEILTRLRLQKRGTGGVDTAAVGSVFDVSNADRLGSSEVEQVQLVVDGVKLMVEMEKKLEKGQSIDDMIPAQK train_WT_idx002771 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) CN(CC(=O)O)C(=N)NP(=O)(O)O MPFGNTHNKFKLNYKPEEEYPDLSKHNNHMAKVLTLELYKKLRDKETPSGFTVDDVIQTGVDNPGHPFIMTVGCVAGDEESYEVFKELFDPIISDRHGGYKPTDKHKTDLNHENLKGGDDLDPNYVLSSRVRTGRSIKGYTLPPHCSRGERRAVEKLSVEALNSLTGEFKGKYYPLKSMTEKEQQQLIDDHFLFDKPVSPLLLASGMARDWPDARGIWHNDNKSFLVWVNEEDHLRVISMEKGGNMKEVFRRFCVGLQKIEEIFKKAGHPFMWNQHLGYVLTCPSNLGTGLRGGVHVKLAHLSKHPKFEEILTRLRLQKRGTGGVDTAAVGSVFDVSNADRLGSSEVEQVQLVVDGVKLMVEMEKKLEKGQSIDDMIPAQK train_WT_idx002772 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=C([O-])C(=O)[O-] MISGILASPGIAFGKALLLKEDEIVIDRKKISADQVDQEVERFLSGRAKASAQLETIKTKAGETFGEEKEAIFEGHIMLLEDEELEQEIIALIKDKHMTADAAAHEVIEGQASALEELDDEYLKERAADVRDIGKRLLRNILGLKIIDLSAIQDEVILVAADLTPSETAQLNLKKVLGFITDAGGRTSHTSIMARSLELPAIVGTGSVTSQVKNDDYLILDAVNNQVYVNPTNEVIDKMRAVQEQVASEKAELAKLKDLPAITLDGHQVEVCANIGTVRDVEGAERNGAEGVGLYRTEFLFMDRDALPTEEEQFAAYKAVAEACGSQAVIVRTMDIGGDKELPYMNFPKEENPFLGWRAIRIAMDRREILRDQLRAILRASAFGKLRIMFPMIISVEEVRALRKEIEIYKQELRDEGKAFDESIEIGVMVETPAAATIARHLAKEVDFFSIGTNDLTQYTLAVDRGNDMISHLYQPMSPSVLNLIKQVIDASHAEGKWTGMCGELAGDERATLLLLGMGLDEFSMSAISIPRIKKIIRNTNFEDAKVLAEQALAQPTTDELMTLVNKFIEEKTIC train_WT_idx002773 train +syringaldazine C=C(OP(=O)(O)O)C(=O)O MISGILASPGIAFGKALLLKEDEIVIDRKKISADQVDQEVERFLSGRAKASAQLETIKTKAGETFGEEKEAIFEGHIMLLEDEELEQEIIALIKDKHMTADAAAHEVIEGQASALEELDDEYLKERAADVRDIGKRLLRNILGLKIIDLSAIQDEVILVAADLTPSETAQLNLKKVLGFITDAGGRTSHTSIMARSLELPAIVGTGSVTSQVKNDDYLILDAVNNQVYVNPTNEVIDKMRAVQEQVASEKAELAKLKDLPAITLDGHQVEVCANIGTVRDVEGAERNGAEGVGLYRTEFLFMDRDALPTEEEQFAAYKAVAEACGSQAVIVRTMDIGGDKELPYMNFPKEENPFLGWRAIRIAMDRREILRDQLRAILRASAFGKLRIMFPMIISVEEVRALRKEIEIYKQELRDEGKAFDESIEIGVMVETPAAATIARHLAKEVDFFSIGTNDLTQYTLAVDRGNDMISHLYQPMSPSVLNLIKQVIDASHAEGKWTGMCGELAGDERATLLLLGMGLDEFSMSAISIPRIKKIIRNTNFEDAKVLAEQALAQPTTDELMTLVNKFIEEKTIC train_WT_idx002774 train +syringaldazine N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 MGQEKLYIEKELSWLSFNERVLQEAADKSNPLIERMRFLGIYSNNLDEFYKVRFAELKRRIIISEEQGSNSHSRHLLGKIQSRVLKADQEFDGLYNELLLEMARNQIFLINERQLSVNQQNWLRHYFKQYLRQHITPILINPDTDLVQFLKDDYTYLAVEIIRGDTIRYALLEIPSDKVPRFVNLPPEAPRRRKPMILLDNILRYCLDDIFKGFFDYDALNAYSMKMTRDAEYDLVHEMEASLMELMSSSLKQRLTAEPVRFVYQRDMPNALVEVLREKLTISRYDSIVPGGRYHNFKDFINFPNVGKANLVNKPLPRLRHIWFDKAQFRNGFDAIRERDVLLYYPYHTFEHVLELLRQASFDPSVLAIKINIYRVAKDSRIIDSMIHAAHNGKKVTVVVELQARFDEEANIHWAKRLTEAGVHVIFSAPGLKIHAKLFLISRKENGEVVRYAHIGTGNFNEKTARLYTDYSLLTADARITNEVRRVFNFIENPYRPVTFDYLMVSPQNSRRLLYEMVDREIANAQQGLPSGITLKLNNLVDKGLVDRLYAASSSGVPVNLLVRGMCSLIPNLEGISDNIRAISIVDRYLEHDRVYIFENGGDKKVYLSSADWMTRNIDYRIEVATPLLDPRLKQRVLDIIDILFSDTVKARYIDKELSNRYVPRGNRRKVRAQLAIYDYIKSLEQPE train_WT_idx002775 train +syringaldazine O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O MKPLVVFVLGGPGAGKGTQCARIVEKYGYTHLSAGELLRDERKNPDSQYGELIEKYIKEGKIVPVEITISLLKREMDQTMAANAQKNKFLIDGFPRNQDNLQGWNKTMDGKADVSFVLFFDCNNEICIERCLERGKSSGRSDDNRESLEKRIQTYLQSTKPIIDLYEEMGKVKKIDASKSVDEVFDEVVQIFDKEG train_WT_idx002776 train +syringaldazine Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MMEKSKPNVVFVLGGPGSGKGTQCANIVRDFGWVHLSAGDLLRQEQQSGSKDGEMIATMIKNGEIVPSIVTVKLLKNAIDANQGKNFLVDGFPRNEENNNSWEENMKDFVDTKFVLFFDCPEEVMTQRLLKRGESSGRSDDNIESIKKRFNTFNVQTKLVIDHYNKFDKVKIIPANRDVNEVYNDVENLFKSMGF train_WT_idx002777 train +syringaldazine N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1 MKPLVVFVLGGPGAGKGTQCARIVEKYGYTHLSAGELLRDERKNPDSQYGELIEKYIKEGKIVPVEITISLLKREMDQTMAANAQKNKFLIDGFPRNQDNLQGWNKTMDGKADVSFVLFFDCNNEICIERCLERGKSSGRSDDNRESLEKRIQTYLQSTKPIIDLYEEMGKVKKIDASKSVDEVFDEVVQIFDKEG train_WT_idx002778 train +2,6-dimethoxyphenol N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]2O)c(O)n1 MKPLVVFVLGGPGAGKGTQCARIVEKYGYTHLSAGELLRDERKNPDSQYGELIEKYIKEGKIVPVEITISLLKREMDQTMAANAQKNKFLIDGFPRNQDNLQGWNKTMDGKADVSFVLFFDCNNEICIERCLERGKSSGRSDDNRESLEKRIQTYLQSTKPIIDLYEEMGKVKKIDASKSVDEVFDEVVQIFDKEG train_WT_idx002779 train +2,6-dimethoxyphenol N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(O)n1 MMEKSKPNVVFVLGGPGSGKGTQCANIVRDFGWVHLSAGDLLRQEQQSGSKDGEMIATMIKNGEIVPSIVTVKLLKNAIDANQGKNFLVDGFPRNEENNNSWEENMKDFVDTKFVLFFDCPEEVMTQRLLKRGESSGRSDDNIESIKKRFNTFNVQTKLVIDHYNKFDKVKIIPANRDVNEVYNDVENLFKSMGF train_WT_idx002780 train +2,6-dimethoxyphenol O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O MKMANPKYKRILIKLSGEALAGERGVGIDIQTVQTIAKEIQEVHSLGIEIALVIGGGNLWRGEPAAEAGMDRVQADYTGMLGTVMNALVMADSLQQVGVDTRVQTAIAMQQVAEPYVRGRALRHLEKGRIVIFGAGIGSPYFSTDTTAALRAAEIEADAILMAKNGVDGVYNADPKKDKTAVKFEELTHRDVINKGLRIMDSTASTLSMDNDIDLVVFNMNQPGNIKRVVFGENIGTTVSNNIEEKE train_WT_idx002781 train +2,6-dimethoxyphenol Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MKMANPKYKRILIKLSGEALAGERGVGIDIQTVQTIAKEIQEVHSLGIEIALVIGGGNLWRGEPAAEAGMDRVQADYTGMLGTVMNALVMADSLQQVGVDTRVQTAIAMQQVAEPYVRGRALRHLEKGRIVIFGAGIGSPYFSTDTTAALRAAEIEADAILMAKNGVDGVYNADPKKDKTAVKFEELTHRDVINKGLRIMDSTASTLSMDNDIDLVVFNMNQPGNIKRVVFGENIGTTVSNNIEEKE train_WT_idx002782 train +2,6-dimethoxyphenol N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1 MTAIAPVITIDGPSGAGKGTLCKAMAEALQWHLLDSGAIYRVLALAALHHHVDVASEDALVPLASHLDVRFVSTNGNLEVILEGEDVSGEIRTQEVANAASQVAAFPRVREALLRRQRAFRELPGLIADGRDMGTVVFPDAPVKIFLDASSEERAHRRMLQLQEKGFSVNFERLLAEIKERDDRDRNRAVAPLVPAADALVLDSTTLSIEQVIEKALQYARQKLALA train_WT_idx002783 train +2,6-dimethoxyphenol Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MTAIAPVITIDGPSGAGKGTLCKAMAEALQWHLLDSGAIYRVLALAALHHHVDVASEDALVPLASHLDVRFVSTNGNLEVILEGEDVSGEIRTQEVANAASQVAAFPRVREALLRRQRAFRELPGLIADGRDMGTVVFPDAPVKIFLDASSEERAHRRMLQLQEKGFSVNFERLLAEIKERDDRDRNRAVAPLVPAADALVLDSTTLSIEQVIEKALQYARQKLALA train_WT_idx002784 train +2,6-dimethoxyphenol O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O MTAIAPVITIDGPSGAGKGTLCKAMAEALQWHLLDSGAIYRVLALAALHHHVDVASEDALVPLASHLDVRFVSTNGNLEVILEGEDVSGEIRTQEVANAASQVAAFPRVREALLRRQRAFRELPGLIADGRDMGTVVFPDAPVKIFLDASSEERAHRRMLQLQEKGFSVNFERLLAEIKERDDRDRNRAVAPLVPAADALVLDSTTLSIEQVIEKALQYARQKLALA train_WT_idx002785 train +2,6-dimethoxyphenol N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(O)n1 MSRLSAAVVAIDGPAGTGKSSVSRRLARELGARFLDTGAMYRIVTLAVLRAGADPSDIAAVETIASTVQMSLGYDPDGDSCYLAGEDVSVEIRGDAVTRAVSAVSSVPAVRTRLVELQRTMAEGPGSIVVEGRDIGTVVFPDAPVKIFLTASAETRARRRNAQNVAAGLADDYDGVLADVRRRDHLDSTRAVSPLQAAGDAVIVDTSDMTEAEVVAHLLELVTRRSEAVR train_WT_idx002787 train +2,6-dimethoxyphenol Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSRLSAAVVAIDGPAGTGKSSVSRRLARELGARFLDTGAMYRIVTLAVLRAGADPSDIAAVETIASTVQMSLGYDPDGDSCYLAGEDVSVEIRGDAVTRAVSAVSSVPAVRTRLVELQRTMAEGPGSIVVEGRDIGTVVFPDAPVKIFLTASAETRARRRNAQNVAAGLADDYDGVLADVRRRDHLDSTRAVSPLQAAGDAVIVDTSDMTEAEVVAHLLELVTRRSEAVR train_WT_idx002788 train +syringaldazine Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O MEEKLKKTKIIFVVGGPGSGKGTQCEKIVQKYGYTHLSTGDLLRSEVSSGSARGKKLSEIMEKGQLVPLETVLDMLRDAMVAKVNTSKGFLIDGYPREVQQGEEFERRIGQPTLLLYVDAGPETMTQRLLKRGETSGRVDDNEETIKKRLETYYKATEPVIAFYEKRGIVRKVNAEGSVDSVFSQVCTHLDALK train_WT_idx002791 train +syringaldazine Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O MEEKLKKAKIIFVVGGPGSGKGTQCEKIVHKYGYTHLSTGDLLRAEVSSGSARGKKLSEIMEKGQLVPLETVLDMLRDAMVAKADTSKGFLIDGYPRQVQQGEEFERRIAQPTLLLYVDAGPETMQKRLLKRGETSGRVDDNEETIKKRLETYYKATEPVIAFYEKRGIVRKVNAEGSVDNVFSQVCTHLDALK train_WT_idx002792 train +syringaldazine Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O MNLVLMGLPGAGKGTQGERIVEDYGIPHISTGDMFRAAMKEETPLGLEAKSYIDKGELVPDEVTIGIVKERLGKDDCERGFLLDGFPRTVAQAEALEEILEEYGKPIDYVINIEVDKDVLMERLTGRRICSVCGTTYHLVFNPPKTPGICDKDGGELYQRADDNEETVSKRLEVNMKQTQPLLDFYSEKGYLANVNGQQDIQDVYADVKDLLGGLKK train_WT_idx002793 train +syringaldazine Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MNLVLMGLPGAGKGTQGERIVEDYGIPHISTGDMFRAAMKEETPLGLEAKSYIDKGELVPDEVTIGIVKERLGKDDCERGFLLDGFPRTVAQAEALEEILEEYGKPIDYVINIEVDKDVLMERLTGRRICSVCGTTYHLVFNPPKTPGICDKDGGELYQRADDNEETVSKRLEVNMKQTQPLLDFYSEKGYLANVNGQQDIQDVYADVKDLLGGLKK train_WT_idx002794 train +syringaldazine Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O MATGGAAADLEDVQTVDLMSELLRRLKCSQKPDKRLIFIGPPGSGKGTQSPVVKDEYCLCHLSTGDMLRAAVASKTPLGVKAKEAMEKGELVSDDLVVGIIDEAMNKPKCQKGFILDGFPRTVTQAEKLDEMLKRRGTEIDKVLNFAIDDAILEERITGRWIHPSSGRSYHTKFAPPKTPGVDDITGEPLIQRKDDNADVLKSRLAAFHSQTQPVIDYYAKKAVLTNIQAEKAPQEVTSEVKKALS train_WT_idx002795 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MTAQRSTTNPVLEPLVAVHREIYPKADLSILQRAYEVADQRHASQLRQSGDPYITHPLAVANILAELGMDTTTLVAALLHDTVEDTGYTLEALTEEFGEEVGHLVDGVTKLDRVVLGSAAEGETIRKMITAMARDPRVLVIKVADRLHNMRTMRFLPPEKQARKARETLEVIAPLAHRLGMASVKWELEDLSFAILHPKKYEEIVRLVAGRAPSRDTYLAKVRAEIVNTLTASKIKATVEGRPKHYWSIYQKMIVKGRDFDDIHDLVGVRILCDEIRDCYAAVGVVHSLWQPMAGRFKDYIAQPRYGVYQSLHTTVVGPEGKPLEVQIRTRDMHRTAEYGIAAHWRYKEAKGRNGVLHPHAAAEIDDMAWMRQLLDWQREAADPGEFLESLRYDLAVQEIFVFTPKGDVITLPTGSTPVDFAYAVHTEVGHRCIGARVNGRLVALERKLENGEVVEVFTSKAPNAGPSRDWQQFVVSPRAKTKIRQWFAKERREEALETGKDAMAREVRRGGLPLQRLVNGESMAAVARELHYADVSALYTAIGEGHVSAKHVVQRLLAELGGIDQAEEELAERSTPATMPRRPRSTDDVGVSVPGAPGVLTKLAKCCTPVPGDVIMGFVTRGGGVSVHRTDCTNAASLQQQAERIIEVLWAPSPSSVFLVAIQVEALDRHRLLSDVTRALADEKVNILSASVTTSGDRVAISRFTFEMGDPKHLGHLLNAVRNVEGVYDVYRVTSAA train_WT_idx002797 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 MTAQRSTTNPVLEPLVAVHREIYPKADLSILQRAYEVADQRHASQLRQSGDPYITHPLAVANILAELGMDTTTLVAALLHDTVEDTGYTLEALTEEFGEEVGHLVDGVTKLDRVVLGSAAEGETIRKMITAMARDPRVLVIKVADRLHNMRTMRFLPPEKQARKARETLEVIAPLAHRLGMASVKWELEDLSFAILHPKKYEEIVRLVAGRAPSRDTYLAKVRAEIVNTLTASKIKATVEGRPKHYWSIYQKMIVKGRDFDDIHDLVGVRILCDEIRDCYAAVGVVHSLWQPMAGRFKDYIAQPRYGVYQSLHTTVVGPEGKPLEVQIRTRDMHRTAEYGIAAHWRYKEAKGRNGVLHPHAAAEIDDMAWMRQLLDWQREAADPGEFLESLRYDLAVQEIFVFTPKGDVITLPTGSTPVDFAYAVHTEVGHRCIGARVNGRLVALERKLENGEVVEVFTSKAPNAGPSRDWQQFVVSPRAKTKIRQWFAKERREEALETGKDAMAREVRRGGLPLQRLVNGESMAAVARELHYADVSALYTAIGEGHVSAKHVVQRLLAELGGIDQAEEELAERSTPATMPRRPRSTDDVGVSVPGAPGVLTKLAKCCTPVPGDVIMGFVTRGGGVSVHRTDCTNAASLQQQAERIIEVLWAPSPSSVFLVAIQVEALDRHRLLSDVTRALADEKVNILSASVTTSGDRVAISRFTFEMGDPKHLGHLLNAVRNVEGVYDVYRVTSAA train_WT_idx002798 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5ccc(O)nc5=O)O[C@@H]4COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4CO[P+](=O)O)[C@@H](O)[C@H]3O)c2[nH]1 MTAQRSTTNPVLEPLVAVHREIYPKADLSILQRAYEVADQRHASQLRQSGDPYITHPLAVANILAELGMDTTTLVAALLHDTVEDTGYTLEALTEEFGEEVGHLVDGVTKLDRVVLGSAAEGETIRKMITAMARDPRVLVIKVADRLHNMRTMRFLPPEKQARKARETLEVIAPLAHRLGMASVKWELEDLSFAILHPKKYEEIVRLVAGRAPSRDTYLAKVRAEIVNTLTASKIKATVEGRPKHYWSIYQKMIVKGRDFDDIHDLVGVRILCDEIRDCYAAVGVVHSLWQPMAGRFKDYIAQPRYGVYQSLHTTVVGPEGKPLEVQIRTRDMHRTAEYGIAAHWRYKEAKGRNGVLHPHAAAEIDDMAWMRQLLDWQREAADPGEFLESLRYDLAVQEIFVFTPKGDVITLPTGSTPVDFAYAVHTEVGHRCIGARVNGRLVALERKLENGEVVEVFTSKAPNAGPSRDWQQFVVSPRAKTKIRQWFAKERREEALETGKDAMAREVRRGGLPLQRLVNGESMAAVARELHYADVSALYTAIGEGHVSAKHVVQRLLAELGGIDQAEEELAERSTPATMPRRPRSTDDVGVSVPGAPGVLTKLAKCCTPVPGDVIMGFVTRGGGVSVHRTDCTNAASLQQQAERIIEVLWAPSPSSVFLVAIQVEALDRHRLLSDVTRALADEKVNILSASVTTSGDRVAISRFTFEMGDPKHLGHLLNAVRNVEGVYDVYRVTSAA train_WT_idx002799 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 MKSRIPVVLLACGSFNPITNMHLRMFEVARDHLHQTGMYQVIQGIISPVNDTYGKKDLAASHHRVAMARLALQTSDWIRVDPWESEQAQWMETVKVLRHHHSKLLRSPPQMEGPDHGKALFSTPAAVPELKLLCGADVLKTFQTPNLWKDAHIQEIVEKFGLVCVGRVGHDPKGYIAESPILRMHQHNIHLAKEPVQNEISATYIRRALGQGQSVKYLIPDAVITYIKDHGLYTKGSTWKGKSTQSTEGKTS train_WT_idx002801 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MTETTKTHVILLACGSFNPITKGHIQMFERARDYLHKTGRFIVIGGIVSPVHDSYGKQGLVSSRHRLIMCQLAVQNSDWIRVDPWECYQDTWQTTCSVLEHHRDLMKRVTGCILSNVNTPSMTPVIGQPQNETPQPIYQNSNVATKPTAAKILGKVGESLSRICCVRPPVERFTFVDENANLGTVMRYEEIELRILLLCGSDLLESFCIPGLWNEADMEVIVGDFGIVVVPRDAADTDRIMNHSSILRKYKNNIMVVKDDINHPMSVVSSTKSRLALQHGDGHVVDYLSQPVIDYILKSQLYINASG train_WT_idx002802 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c1 MTETTKTHVILLACGSFNPITKGHIQMFERARDYLHKTGRFIVIGGIVSPVHDSYGKQGLVSSRHRLIMCQLAVQNSDWIRVDPWECYQDTWQTTCSVLEHHRDLMKRVTGCILSNVNTPSMTPVIGQPQNETPQPIYQNSNVATKPTAAKILGKVGESLSRICCVRPPVERFTFVDENANLGTVMRYEEIELRILLLCGSDLLESFCIPGLWNEADMEVIVGDFGIVVVPRDAADTDRIMNHSSILRKYKNNIMVVKDDINHPMSVVSSTKSRLALQHGDGHVVDYLSQPVIDYILKSQLYINASG train_WT_idx002803 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MENSEKTEVVLLACGSFNPITNMHLRLFELAKDYMNGTGRYTVVKGIISPVGDAYKKKGLIPAYHRVIMAELATKNSKWVEVDTWESLQKEWKETLKVLRHHQEKLEASDCDHQQNSPTLERPGRKRKWTETQDSSQKKSLEPKTKAVPKVKLLCGADLLESFAVPNLWKSEDITQIVANYGLICVTRAGNDAQKFIYESDVLWKHRSNIHVVNEWIANDISSTKIRRALRRGQSIRYLVPDLVQEYIEKHNLYSSESEDRNAGVILAPLQRNTAEAKT train_WT_idx002804 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c1 MENSEKTEVVLLACGSFNPITNMHLRLFELAKDYMNGTGRYTVVKGIISPVGDAYKKKGLIPAYHRVIMAELATKNSKWVEVDTWESLQKEWKETLKVLRHHQEKLEASDCDHQQNSPTLERPGRKRKWTETQDSSQKKSLEPKTKAVPKVKLLCGADLLESFAVPNLWKSEDITQIVANYGLICVTRAGNDAQKFIYESDVLWKHRSNIHVVNEWIANDISSTKIRRALRRGQSIRYLVPDLVQEYIEKHNLYSSESEDRNAGVILAPLQRNTAEAKT train_WT_idx002805 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1 MTETTKTHVILLACGSFNPITKGHIQMFERARDYLHKTGRFIVIGGIVSPVHDSYGKQGLVSSRHRLIMCQLAVQNSDWIRVDPWECYQDTWQTTCSVLEHHRDLMKRVTGCILSNVNTPSMTPVIGQPQNETPQPIYQNSNVATKPTAAKILGKVGESLSRICCVRPPVERFTFVDENANLGTVMRYEEIELRILLLCGSDLLESFCIPGLWNEADMEVIVGDFGIVVVPRDAADTDRIMNHSSILRKYKNNIMVVKDDINHPMSVVSSTKSRLALQHGDGHVVDYLSQPVIDYILKSQLYINASG train_WT_idx002806 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MKSRIPVVLLACGSFNPITNMHLRMFEVARDHLHQTGMYQVIQGIISPVNDTYGKKDLAASHHRVAMARLALQTSDWIRVDPWESEQAQWMETVKVLRHHHSKLLRSPPQMEGPDHGKALFSTPAAVPELKLLCGADVLKTFQTPNLWKDAHIQEIVEKFGLVCVGRVGHDPKGYIAESPILRMHQHNIHLAKEPVQNEISATYIRRALGQGQSVKYLIPDAVITYIKDHGLYTKGSTWKGKSTQSTEGKTS train_WT_idx002807 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=P([O-])([O-])OP(=O)([O-])[O-] MKSRIPVVLLACGSFNPITNMHLRMFEVARDHLHQTGMYQVIQGIISPVNDTYGKKDLAASHHRVAMARLALQTSDWIRVDPWESEQAQWMETVKVLRHHHSKLLRSPPQMEGPDHGKALFSTPAAVPELKLLCGADVLKTFQTPNLWKDAHIQEIVEKFGLVCVGRVGHDPKGYIAESPILRMHQHNIHLAKEPVQNEISATYIRRALGQGQSVKYLIPDAVITYIKDHGLYTKGSTWKGKSTQSTEGKTS train_WT_idx002809 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=P([O-])([O-])OP(=O)([O-])[O-] MTETTKTHVILLACGSFNPITKGHIQMFERARDYLHKTGRFIVIGGIVSPVHDSYGKQGLVSSRHRLIMCQLAVQNSDWIRVDPWECYQDTWQTTCSVLEHHRDLMKRVTGCILSNVNTPSMTPVIGQPQNETPQPIYQNSNVATKPTAAKILGKVGESLSRICCVRPPVERFTFVDENANLGTVMRYEEIELRILLLCGSDLLESFCIPGLWNEADMEVIVGDFGIVVVPRDAADTDRIMNHSSILRKYKNNIMVVKDDINHPMSVVSSTKSRLALQHGDGHVVDYLSQPVIDYILKSQLYINASG train_WT_idx002810 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=P([O-])([O-])OP(=O)([O-])[O-] MENSEKTEVVLLACGSFNPITNMHLRLFELAKDYMNGTGRYTVVKGIISPVGDAYKKKGLIPAYHRVIMAELATKNSKWVEVDTWESLQKEWKETLKVLRHHQEKLEASDCDHQQNSPTLERPGRKRKWTETQDSSQKKSLEPKTKAVPKVKLLCGADLLESFAVPNLWKSEDITQIVANYGLICVTRAGNDAQKFIYESDVLWKHRSNIHVVNEWIANDISSTKIRRALRRGQSIRYLVPDLVQEYIEKHNLYSSESEDRNAGVILAPLQRNTAEAKT train_WT_idx002811 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c1 MGFTTGREFHPALRMRAKYNAKYLGTKSEREKYFHLAYNKHTQFLRYQEQIMSKTKEKKVGVIFGKFYPVHTGHINMIYEAFSKVDELHVIVCSDTVRDLKLFYDSKMKRMPTVQDRLRWMQQIFKYQKNQIFIHHLVEDGIPSYPNGWQSWSEAVKTLFHEKHFEPSIVFSSEPQDKAPYEKYLGLEVSLVDPDRTFFNVSATKIRTTPFQYWKFIPKEARPFFAKTVAILGGESSGKSVLVNKLAAVFNTTSAWEYGREFVFEKLGGDEQAMQYSDYPQMALGHQRYIDYAVRHSHKIAFIDTDFITTQAFCIQYEGKAHPFLDSMIKEYPFDVTILLKNNTEWVDDGLRSLGSQKQRQQFQQLLKKLLDKYKVPYIEIESPSYLDRYNQVKAVIEKVLNEEEISELQNTTFPIKGTSQ train_WT_idx002812 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=P(O)(O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O MTQFNPVDHPHRRYNPLTGQWILVSPHRAKRPWQGAQETPAKQVLPAHDPDCFLCAGNVRVTGDKNPDYTGTYVFTNDFAALMSDTPDAPESHDPLMRCQSARGTSRVICFSPDHSKTLPELSVAALTEIVKTWQEQTAELGKTYPWVQVFENKGAAMGCSNPHPHGQIWANSFLPNEAEREDRLQKEYFAEQKSPMLVDYVQRELADGSRTVVETEHWLAVVPYWAAWPFETLLLPKAHVLRITDLTDAQRSDLALALKKLTSRYDNLFQCSFPYSMGWHGAPFNGEENQHWQLHAHFYPPLLRSATVRKFMVGYEMLAETQRDLTAEQAAERLRAVSDIHFRESGV train_WT_idx002813 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1 MKSRIPVVLLACGSFNPITNMHLRMFEVARDHLHQTGMYQVIQGIISPVNDTYGKKDLAASHHRVAMARLALQTSDWIRVDPWESEQAQWMETVKVLRHHHSKLLRSPPQMEGPDHGKALFSTPAAVPELKLLCGADVLKTFQTPNLWKDAHIQEIVEKFGLVCVGRVGHDPKGYIAESPILRMHQHNIHLAKEPVQNEISATYIRRALGQGQSVKYLIPDAVITYIKDHGLYTKGSTWKGKSTQSTEGKTS train_WT_idx002814 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MPFPVTTQGSQQTQPPQKHYGITSPISLAAPKETDCLLTQKLVETLKPFGVFEEEEELQRRILILGKLNNLVKEWIREISESKNLPQSVIENVGGKIFTFGSYRLGVHTKGADIDALCVAPRHVDRSDFFTSFYDKLKLQEEVKDLRAVEEAFVPVIKLCFDGIEIDILFARLALQTIPEDLDLRDDSLLKNLDIRCIRSLNGCRVTDEILHLVPNIDNFRLTLRAIKLWAKRHNIYSNILGFLGGVSWAMLVARTCQLYPNAIASTLVHKFFLVFSKWEWPNPVLLKQPEECNLNLPVWDPRVNPSDRYHLMPIITPAYPQQNSTYNVSVSTRMVMVEEFKQGLAITDEILLSKAEWSKLFEAPNFFQKYKHYIVLLASAPTEKQRLEWVGLVESKIRILVGSLEKNEFITLAHVNPQSFPAPKENPDKEEFRTMWVIGLVFKKTENSENLSVDLTYDIQSFTDTVYRQAINSKMFEVDMKIAAMHVKRKQLHQLLPSHVLQKKKKHSTEGVKLTPLNDSSLDLSMDSDNSMSVPSPTSAMKTSPLNSSGSSQGRNSPAPAVTAASVTNIQATEVSLPQINSSESSGGTSSESIPQTATQPAISSPPKPTVSRVVSSTRLVNPPPRPSGNAAAKIPNPIVGVKRTSSPHKEESPKKTKTEEDETSEDANCLALSGHDKTETKEQLDTETSTTQSETIQTATSLLASQKTSSTDLSDIPALPANPIPVIKNSIKLRLNR train_WT_idx002815 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MGWDLGTRLFQRQEQRSRLSRIWLEKTRVFLEGSTRTPALPHCLFWLLQVPSTQDPLFPGYGPQCPVDLAGPPCLRPLFGGLGGYWRALQRGREGRTMTSRASELSPGRSVTAGIIIVGDEILKGHTQDTNTFFLCRTLRSLGVQVCRVSVVPDEVATIAAEVTSFSNRFTHVLTAGGIGPTHDDVTFEAVAQAFGDELKPHPKLEAATKALGGEGWEKLSLVPSSARLHYGTDPCTGQPFRFPLVSVRNVYLFPGIPELLRRVLEGMKGLFQNPAVQFHSKELYVAADEASIAPILAEAQAHFGRRLGLGSYPDWGSNYYQVKLTLDSEEEGPLEECLAYLTARLPQGSLVPYMPNAVEQASEAVYKLAESGSSLGKKVAGALQTIETSLAQYSLTQLCVGFNGGKDCTALLHLFHAAVQRKLPDVPNPLQILYIRSISPFPELEQFLQDTIKRYNLQMLEAEGSMKQALGELQARHPQLEAVLMGTRRTDPYSCSLCPFSPTDPGWPAFMRINPLLDWTYRDIWDFLRQLFVPYCILYDRGYTSLGSRENTVRNPALKCLSPGGHPTYRPAYLLENEEEERNSRT train_WT_idx002817 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MTDTKQLFIEAGQSQLFHNWESLSRKDQEELLSNLEQISSKRSPAKLLEDCQNAIKFSLANSSKDTGVEISPLPPTSYESLIGNSKKENEYWRLGLEAIGKGEVAVILMAGGQGTRLGSSQPKGCYDIGLPSKKSLFQIQAEKLIRLQDMVKDKKVEIPWYIMTSGPTRAATEAYFQEHNYFGLNKEQITFFNQGTLPAFDLTGKHFLMKDPVNLSQSPDGNGGLYRAIKENKLNEDFDRRGIKHVYMYCVDNVLSKIADPVFIGFAIKHGFELATKAVRKRDAHESVGLIATKNEKPCVIEYSEISNELAEAKDKDGLLKLRAGNIVNHYYLVDLLKRDLDQWCENMPYHIAKKKIPAYDSVTGKYTKPTEPNGIKLEQFIFDVFDTVPLNKFGCLEVDRCKEFSPLKNGPGSKNDNPETSRLAYLKLGTSWLEDAGAIVKDGVLVEVSSKLSYAGENLSQFKGKVFDRSGIVLEK train_WT_idx002818 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MLNNAMSVVILAAGKGTRMYSDLPKVLHTLAGKAMVQHVIDAANELGAAHVHLVYGHGGDLLKQALKDDNLNWVLQAEQLGTGHAMQQAAPFFADDEDILMLYGDVPLISVETLQRLRDAKPQGGIGLLTVKLDDPTGYGRITRENGKVTGIVEHKDATDEQRQIQEINTGILIANGADMKRWLAKLTNNNAQGEYYITDIIALAYQEGREIVAVHPQRLSEVEGVNNRLQLSRLERVYQSEQAEKLLLAGVMLRDPARFDLRGTLTHGRDVEIDTNVIIEGNVTLGHRVKIGTGCVIKNSVIGDDCEISPYTVVEDANLAAACTIGPFARLRPGAELLEGAHVGNFVEMKKARLGKGSKAGHLTYLGDAEIGDNVNIGAGTITCNYDGANKFKTIIGDDVFVGSDTQLVAPVTVGKGATIAAGTTVTRNVGENALAISRVPQTQKEGWRRPVKKK train_WT_idx002819 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) CC(O)=N[C@H]1C(OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1O MLNNAMSVVILAAGKGTRMYSDLPKVLHTLAGKAMVQHVIDAANELGAAHVHLVYGHGGDLLKQALKDDNLNWVLQAEQLGTGHAMQQAAPFFADDEDILMLYGDVPLISVETLQRLRDAKPQGGIGLLTVKLDDPTGYGRITRENGKVTGIVEHKDATDEQRQIQEINTGILIANGADMKRWLAKLTNNNAQGEYYITDIIALAYQEGREIVAVHPQRLSEVEGVNNRLQLSRLERVYQSEQAEKLLLAGVMLRDPARFDLRGTLTHGRDVEIDTNVIIEGNVTLGHRVKIGTGCVIKNSVIGDDCEISPYTVVEDANLAAACTIGPFARLRPGAELLEGAHVGNFVEMKKARLGKGSKAGHLTYLGDAEIGDNVNIGAGTITCNYDGANKFKTIIGDDVFVGSDTQLVAPVTVGKGATIAAGTTVTRNVGENALAISRVPQTQKEGWRRPVKKK train_WT_idx002820 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O MLNNAMSVVILAAGKGTRMYSDLPKVLHTLAGKAMVQHVIDAANELGAAHVHLVYGHGGDLLKQALKDDNLNWVLQAEQLGTGHAMQQAAPFFADDEDILMLYGDVPLISVETLQRLRDAKPQGGIGLLTVKLDDPTGYGRITRENGKVTGIVEHKDATDEQRQIQEINTGILIANGADMKRWLAKLTNNNAQGEYYITDIIALAYQEGREIVAVHPQRLSEVEGVNNRLQLSRLERVYQSEQAEKLLLAGVMLRDPARFDLRGTLTHGRDVEIDTNVIIEGNVTLGHRVKIGTGCVIKNSVIGDDCEISPYTVVEDANLAAACTIGPFARLRPGAELLEGAHVGNFVEMKKARLGKGSKAGHLTYLGDAEIGDNVNIGAGTITCNYDGANKFKTIIGDDVFVGSDTQLVAPVTVGKGATIAAGTTVTRNVGENALAISRVPQTQKEGWRRPVKKK train_WT_idx002821 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)nc1O MKGIILSGGSGTRLYPLTKVVSKQLLPVYDKPMVYYPLSVLMLAGIKDILIISTPEDTPRFEQLLGGGSELGISLSYAVQSSPDGLAQAFIIGEEFIGDDNVALVLGDNIFYGHGFTELLQRAANRKSGATIFGYNVKDPQRFGVVEFDEKGKVISIEEKPEEPKSSYAVTGLYFYDNRVVDIAKNITPSARGELEITDVNKAYLELGELHVELLGRGFAWLDTGTHESLLQASQFIETIEKRQSLKVACLEEIAYRMGYISREQLIKLAEPLMKNEYGQYLMNLAHRSKDLVTVE train_WT_idx002822 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O MKGIILSGGSGTRLYPLTKVVSKQLLPVYDKPMVYYPLSVLMLAGIKDILIISTPEDTPRFEQLLGGGSELGISLSYAVQSSPDGLAQAFIIGEEFIGDDNVALVLGDNIFYGHGFTELLQRAANRKSGATIFGYNVKDPQRFGVVEFDEKGKVISIEEKPEEPKSSYAVTGLYFYDNRVVDIAKNITPSARGELEITDVNKAYLELGELHVELLGRGFAWLDTGTHESLLQASQFIETIEKRQSLKVACLEEIAYRMGYISREQLIKLAEPLMKNEYGQYLMNLAHRSKDLVTVE train_WT_idx002823 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O MDMALASKASPPPWNATAAEQPIPKRDKAAANDSTYLNPQAHDSVLGIILGGGAGTRLYPLTKKRAKPAVPLGANYRLIDIPVSNCLNSNISKIYVLTQFNSASLNRHLSRAYGSNIGGYKNEGFVEVLAAQQSPDNPNWFQGTADAVRQYLWLFEEHNVMEFLILAGDHLYRMDYEKFIQAHRETNADITVAALPMDEKRATAFGLMKIDEEGRIIEFAEKPKGEQLKAMMVDTTILGLDDVRAKEMPYIASMGIYVFSKDVMLQLLREQFPEANDFGSEVIPGATSIGKRVQAYLYDGYWEDIGTIAAFYNANLGITKKPIPDFSFYDRFAPIYTQPRHLPPSKVLDADVTDSVIGEGCVIKNCKINHSVVGLRSCISEGAIIEDSLLMGADYYETEADKKLLAEKGGIPIGIGKNSCIRRAIIDKNARIGDNVKILNADNVQEAAMETDGYFIKGGIVTVIKDALLPSGTVI train_WT_idx002826 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MAASIGALKSSPSSNNCINERRNDSTRAVSSRNLSFSSSHLAGDKLMPVSSLRSQGVRFNVRRSPMIVSPKAVSDSQNSQTCLDPDASRSVLGIILGGGAGTRLYPLTKKRAKPAVPLGANYRLIDIPVSNCLNSNISKIYVLTQFNSASLNRHLSRAYASNMGGYKNEGFVEVLAAQQSPENPDWFQGTADAVRQYLWLFEEHTVLEYLILAGDHLYRMDYEKFIQAHRETDADITVAALPMDEKRATAFGLMKIDEEGRIIEFAEKPQGEQLQAMKVDTTILGLDDKRAKEMPFIASMGIYVISKDVMLNLLRDKFPGANDFGSEVIPGATSLGMRVQAYLYDGYWEDIGTIEAFYNANLGITKKPVPDFSFYDRSAPIYTQPRYLPPSKMLDADVTDSVIGEGCVIKNCKIHHSVVGLRSCISEGAIIEDSLLMGADYYETDADRKLLAAKGSVPIGIGKNCHIKRAIIDKNARIGDNVKIINKDNVQEAARETDGYFIKSGIVTVIKDALIPSGIII train_WT_idx002827 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MQFALALDTNSGPHQIRSCEGDGIDRLEKLSIGGRKQEKALRNRCFGGRVAATTQCILTSDACPETLHSQTQSSRKNYADANRVSAIILGGGTGSQLFPLTSTRATPAVPVGGCYRLIDIPMSNCFNSGINKIFVMSQFNSTSLNRHIHRTYLEGGINFADGSVQVLAATQMPEEPAGWFQGTADSIRKFIWVLEDYYSHKSIDNIVILSGDQLYRMNYMELVQKHVEDDADITISCAPVDESRASKNGLVKIDHTGRVLQFFEKPKGADLNSMRVETNFLSYAIDDAQKYPYLASMGIYVFKKDALLDLLKSKYTQLHDFGSEILPRAVLDHSVQACIFTGYWEDVGTIKSFFDANLALTEQPSKFDFYDPKTPFFTAPRCLPPTQLDKCKMKYAFISDGCLLRECNIEHSVIGVCSRVSSGCELKDSVMMGADTYETEEEASKLLLAGKVPVGIGRNTKIRNCIIDMNARIGKNVVITNSKGIQEADHPEEGYYIRSGIVVILKNATINDGSVI train_WT_idx002828 train +cu2+ O=C(O)C(O)COP(=O)(O)O MQFALALDTNSGPHQIRSCEGDGIDRLEKLSIGGRKQEKALRNRCFGGRVAATTQCILTSDACPETLHSQTQSSRKNYADANRVSAIILGGGTGSQLFPLTSTRATPAVPVGGCYRLIDIPMSNCFNSGINKIFVMSQFNSTSLNRHIHRTYLEGGINFADGSVQVLAATQMPEEPAGWFQGTADSIRKFIWVLEDYYSHKSIDNIVILSGDQLYRMNYMELVQKHVEDDADITISCAPVDESRASKNGLVKIDHTGRVLQFFEKPKGADLNSMRVETNFLSYAIDDAQKYPYLASMGIYVFKKDALLDLLKSKYTQLHDFGSEILPRAVLDHSVQACIFTGYWEDVGTIKSFFDANLALTEQPSKFDFYDPKTPFFTAPRCLPPTQLDKCKMKYAFISDGCLLRECNIEHSVIGVCSRVSSGCELKDSVMMGADTYETEEEASKLLLAGKVPVGIGRNTKIRNCIIDMNARIGKNVVITNSKGIQEADHPEEGYYIRSGIVVILKNATINDGSVI train_WT_idx002830 train +syringaldazine O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O MAASIGALKSSPSSNNCINERRNDSTRAVSSRNLSFSSSHLAGDKLMPVSSLRSQGVRFNVRRSPMIVSPKAVSDSQNSQTCLDPDASRSVLGIILGGGAGTRLYPLTKKRAKPAVPLGANYRLIDIPVSNCLNSNISKIYVLTQFNSASLNRHLSRAYASNMGGYKNEGFVEVLAAQQSPENPDWFQGTADAVRQYLWLFEEHTVLEYLILAGDHLYRMDYEKFIQAHRETDADITVAALPMDEKRATAFGLMKIDEEGRIIEFAEKPQGEQLQAMKVDTTILGLDDKRAKEMPFIASMGIYVISKDVMLNLLRDKFPGANDFGSEVIPGATSLGMRVQAYLYDGYWEDIGTIEAFYNANLGITKKPVPDFSFYDRSAPIYTQPRYLPPSKMLDADVTDSVIGEGCVIKNCKIHHSVVGLRSCISEGAIIEDSLLMGADYYETDADRKLLAAKGSVPIGIGKNCHIKRAIIDKNARIGDNVKIINKDNVQEAARETDGYFIKSGIVTVIKDALIPSGIII train_WT_idx002831 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=C(O)C(O)COP(=O)(O)O MDMALASKASPPPWNATAAEQPIPKRDKAAANDSTYLNPQAHDSVLGIILGGGAGTRLYPLTKKRAKPAVPLGANYRLIDIPVSNCLNSNISKIYVLTQFNSASLNRHLSRAYGSNIGGYKNEGFVEVLAAQQSPDNPNWFQGTADAVRQYLWLFEEHNVMEFLILAGDHLYRMDYEKFIQAHRETNADITVAALPMDEKRATAFGLMKIDEEGRIIEFAEKPKGEQLKAMMVDTTILGLDDVRAKEMPYIASMGIYVFSKDVMLQLLREQFPEANDFGSEVIPGATSIGKRVQAYLYDGYWEDIGTIAAFYNANLGITKKPIPDFSFYDRFAPIYTQPRHLPPSKVLDADVTDSVIGEGCVIKNCKINHSVVGLRSCISEGAIIEDSLLMGADYYETEADKKLLAEKGGIPIGIGKNSCIRRAIIDKNARIGDNVKILNADNVQEAAMETDGYFIKGGIVTVIKDALLPSGTVI train_WT_idx002832 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=P([O-])([O-])OP(=O)([O-])[O-] MAVFRSGLLVLTTPLASLAPRLASILTSAARLVNHTLYVHLQPGMSLEGPAQPQSSPVQATFEVLDFITHLYAGADVHRHLDVRILLTNIRTKSTFLPPLPTSVQNLAHPPEVVLTDFQTLDGSQYNPVKQQLVRYATSCYSCCPRLASVLLYSDYGIGEVPVEPLDVPLPSTIRPASPVAGSPKQPVRGYYRGAVGGTFDRLHNAHKVLLSVACILAQEQLVVGVADKDLLKSKLLPELLQPYTERVEHLSEFLVDIKPSLTFDVIPLLDPYGPAGSDPSLEFLVVSEETYRGGMAINRFRLENDLEELALYQIQLLKDLRHTENEEDKVSSSSFRQRMLGNLLRPPYERPELPTCLYVIGLTGISGSGKSSIAQRLKGLGAFVIDSDHLGHRAYAPGGPAYQPVVEAFGTDILHKDGIINRKVLGSRVFGNKKQLKILTDIMWPIIAKLAREEMDRAVAEGKRVCVIDAAVLLEAGWQNLVHEVWTAVIPETEAVRRIVERDGLSEAAAQSRLQSQMSGQQLVEQSHVVLSTLWEPHITQRQVEKAWALLQKRIPKTHQALD train_WT_idx002833 train +guaiacol CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)[C@@H](O)C(O)=NCCC(O)=NCCS MAAPEDSKMSPANSFGAVVLGGTFDRLHDGHRMFLKAAAELARDRIVVGVCDGPMLTKKQFSDMIQPIEERMRNVETYVKSIKPELVVQAEPITDPYGPSIVDENLEAIVVSKETLPGGLSVNRKRAERGLSQLKIEVVEIVSDGSSGNKISSSTLRKMEAEKASKQKQPAEEKAS train_WT_idx002834 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=P([O-])([O-])OP(=O)([O-])[O-] MQKRAIYPGTFDPITNGHIDIVTRATQMFDHVILAIAASPSKKPMFTLEERVALAQQATAHLGNVEVVGFSDLMANFARNQHATVLIRGLRAVADFEYEMQLAHMNRHLMPELESVFLMPSKEWSFISSSLVKEVARHQGDVTHFLPENVHQALMAKLA train_WT_idx002835 train +guaiacol Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1 MDPPRASHLSPRKKRPRQTGALMASSPQDIKFQDLVVFILEKKMGTTRRAFLMELARRKGFRVENELSDSVTHIVAENNSGSDVLEWLQAQKVQVSSQPELLDVSWLIECIRAGKPVEMTGKHQLVVRRDYSDSTNPGPPKTPPIAVQKISQYACQRRTTLNNCNQIFTDAFDILAENCEFRENEDSCVTFMRAASVLKSLPFTIISMKDTEGIPCLGSKVKGIIEEIIEDGESSEVKAVLNDERYQSFKLFTSVFGVGLKTSEKWFRMGFRTLSKVRSDKSLKFTRMQKAGFLYYEDLVSCVTRAEAEAVSVLVKEAVWAFLPDAFVTMTGGFRRGKKMGHDVDFLITSPGSTEDEEQLLQKVMNLWEKKGLLLYYDLVESTFEKLRLPSRKVDALDHFQKCFLIFKLPRQRVDSDQSSWQEGKTWKAIRVDLVLCPYERRAFALLGWTGSRQFERDLRRYATHERKMILDNHALYDKTKRIFLKAESEEEIFAHLGLDYIEPWERNA train_WT_idx002836 train +4-methylcatechol O=C(O)C(=O)C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO MSFVVIIPARYASTRLPGKPLVDINGKPMIVHVLERARESGAERIIVATDHEDVARAVEAAGGEVCMTRADHQSGTERLAEVVEKCAFSDDTVIVNVQGDEPMIPATIIRQVADNLAQRQVGMATLAVPIHNAEEAFNPNAVKVVLDAEGYALYFSRATIPWDRDRFAEGLETVGDNFLRHLGIYGYRAGFIRRYVNWQPSPLEHIEMLEQLRVLWYGEKIHVAVAQEVPGTGVDTPEDLERVRAEMR train_WT_idx002837 train +1,2,3-trihydroxybenzene N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1 MSFVVIIPARYASTRLPGKPLVDINGKPMIVHVLERARESGAERIIVATDHEDVARAVEAAGGEVCMTRADHQSGTERLAEVVEKCAFSDDTVIVNVQGDEPMIPATIIRQVADNLAQRQVGMATLAVPIHNAEEAFNPNAVKVVLDAEGYALYFSRATIPWDRDRFAEGLETVGDNFLRHLGIYGYRAGFIRRYVNWQPSPLEHIEMLEQLRVLWYGEKIHVAVAQEVPGTGVDTPEDLERVRAEMR train_WT_idx002838 train +2,6-dimethoxyphenol N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 MDQIRLTHLRQLEAESIHIIREVAAEFSNPVMLYSIGKDSSVMLHLARKAFYPGTLPFPLLHVDTGWKFREMYEFRDRTAKAYGCELLVHKNPEGVAMGINPFVHGSAKHTDIMKTEGLKQALNKYGFDAAFGGARRDEEKSRAKERIYSFRDRFHRWDPKNQRPELWHNYNGQINKGESIRVFPLSNWTEQDIWQYIWLENIDIVPLYLAAERPVLERDGMLMMIDDNRIDLQPGEVIKKRMVRFRTLGCWPLTGAVESNAQTLPEIIEEMLVSTTSERQGRVIDRDQAGSMELKKRQGYF train_WT_idx002840 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=P([O-])([O-])OP(=O)([O-])[O-] MNTALAQQIANEGGVEAWMIAQQHKSLLRFLTCGSVDDGKSTLIGRLLHDTRQIYEDQLSSLHNDSKRHGTQGEKLDLALLVDGLQAEREQGITIDVAYRYFSTEKRKFIIADTPGHEQYTRNMATGASTCELAILLIDARKGVLDQTRRHSFISTLLGIKHLVVAINKMDLVDYSEETFTRIREDYLTFAGQLPGNLDIRFVPLSALEGDNVASQSESMPWYSGPTLLEVLETVEIQRVVDAQPMRFPVQYVNRPNLDFRGYAGTLASGRVEVGQRVKVLPSGVESNVARIVTFDGDREEAFAGEAITLVLTDEIDISRGDLLLAADEALPAVQSASVDVVWMAEQPLSPGQSYDIKIAGKKTRARVDGIRYQVDINNLTQREVENLPLNGIGLVDLTFDEPLVLDRYQQNPVTGGLIFIDRLSNVTVGAGMVHEPVSQATAAPSEFSAFELELNALVRRHFPHWGARDLLGDK train_WT_idx002841 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=P([O-])([O-])OP(=O)([O-])[O-] MDQIRLTHLRQLEAESIHIIREVAAEFSNPVMLYSIGKDSSVMLHLARKAFYPGTLPFPLLHVDTGWKFREMYEFRDRTAKAYGCELLVHKNPEGVAMGINPFVHGSAKHTDIMKTEGLKQALNKYGFDAAFGGARRDEEKSRAKERIYSFRDRFHRWDPKNQRPELWHNYNGQINKGESIRVFPLSNWTEQDIWQYIWLENIDIVPLYLAAERPVLERDGMLMMIDDNRIDLQPGEVIKKRMVRFRTLGCWPLTGAVESNAQTLPEIIEEMLVSTTSERQGRVIDRDQAGSMELKKRQGYF train_WT_idx002842 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](O)[C@H]1O MNTALAQQIANEGGVEAWMIAQQHKSLLRFLTCGSVDDGKSTLIGRLLHDTRQIYEDQLSSLHNDSKRHGTQGEKLDLALLVDGLQAEREQGITIDVAYRYFSTEKRKFIIADTPGHEQYTRNMATGASTCELAILLIDARKGVLDQTRRHSFISTLLGIKHLVVAINKMDLVDYSEETFTRIREDYLTFAGQLPGNLDIRFVPLSALEGDNVASQSESMPWYSGPTLLEVLETVEIQRVVDAQPMRFPVQYVNRPNLDFRGYAGTLASGRVEVGQRVKVLPSGVESNVARIVTFDGDREEAFAGEAITLVLTDEIDISRGDLLLAADEALPAVQSASVDVVWMAEQPLSPGQSYDIKIAGKKTRARVDGIRYQVDINNLTQREVENLPLNGIGLVDLTFDEPLVLDRYQQNPVTGGLIFIDRLSNVTVGAGMVHEPVSQATAAPSEFSAFELELNALVRRHFPHWGARDLLGDK train_WT_idx002843 train +2,6-dimethoxyphenol Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](O)[C@H]1O MDQIRLTHLRQLEAESIHIIREVAAEFSNPVMLYSIGKDSSVMLHLARKAFYPGTLPFPLLHVDTGWKFREMYEFRDRTAKAYGCELLVHKNPEGVAMGINPFVHGSAKHTDIMKTEGLKQALNKYGFDAAFGGARRDEEKSRAKERIYSFRDRFHRWDPKNQRPELWHNYNGQINKGESIRVFPLSNWTEQDIWQYIWLENIDIVPLYLAAERPVLERDGMLMMIDDNRIDLQPGEVIKKRMVRFRTLGCWPLTGAVESNAQTLPEIIEEMLVSTTSERQGRVIDRDQAGSMELKKRQGYF train_WT_idx002844 train +2,6-dimethoxyphenol Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MANAPHGGVLKDLLARDAPRQAELAAEAESLPAVTLTERQLCDLELIMNGGFSPLEGFMNQADYDRVCEDNRLADGNVFSMPITLDASQEVIDEKKLQAASRITLRDFRDDRNLAILTIDDIYRPDKTKEAKLVFGGDPEHPAIVYLNNTVKEFYIGGKIEAVNKLNHYDYVALRYTPAELRVHFDKLGWSRVVAFQTRNPMHRAHRELTVRAARSRQANVLIHPVVGLTKPGDIDHFTRVRAYQALLPRYPNGMAVLGLLGLAMRMGGPREAIWHAIIRKNHGATHFIVGRDHAGPGSNSKGEDFYGPYDAQHAVEKYKDELGIEVVEFQMVTYLPDTDEYRPVDQVPAGVKTLNISGTELRRRLRSAHIPEWFSYPEVVKILRESNPPRATQGFTIFLTGYMNSGKDAIARALQVTLNQQGGRSVSLLLGDTVRHELSSELGFTREDRHTNIQRIAFVATELTRAGAAVIAAPIAPYEESRKFARDAVSQAGSFFLVHVATPLEHCEQSDKRGIYAAARRGEIKGFTGVDDPYETPEKADLVVDFSKQSVRSIVHEIILVLESQGFLERQ train_WT_idx002845 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](O)[C@H]1O MANAPHGGVLKDLLARDAPRQAELAAEAESLPAVTLTERQLCDLELIMNGGFSPLEGFMNQADYDRVCEDNRLADGNVFSMPITLDASQEVIDEKKLQAASRITLRDFRDDRNLAILTIDDIYRPDKTKEAKLVFGGDPEHPAIVYLNNTVKEFYIGGKIEAVNKLNHYDYVALRYTPAELRVHFDKLGWSRVVAFQTRNPMHRAHRELTVRAARSRQANVLIHPVVGLTKPGDIDHFTRVRAYQALLPRYPNGMAVLGLLGLAMRMGGPREAIWHAIIRKNHGATHFIVGRDHAGPGSNSKGEDFYGPYDAQHAVEKYKDELGIEVVEFQMVTYLPDTDEYRPVDQVPAGVKTLNISGTELRRRLRSAHIPEWFSYPEVVKILRESNPPRATQGFTIFLTGYMNSGKDAIARALQVTLNQQGGRSVSLLLGDTVRHELSSELGFTREDRHTNIQRIAFVATELTRAGAAVIAAPIAPYEESRKFARDAVSQAGSFFLVHVATPLEHCEQSDKRGIYAAARRGEIKGFTGVDDPYETPEKADLVVDFSKQSVRSIVHEIILVLESQGFLERQ train_WT_idx002846 train +2,6-dimethoxyphenol [Mo].[O-].[O-].[O].[O] MANAPHGGVLKDLLARDAPRQAELAAEAESLPAVTLTERQLCDLELIMNGGFSPLEGFMNQADYDRVCEDNRLADGNVFSMPITLDASQEVIDEKKLQAASRITLRDFRDDRNLAILTIDDIYRPDKTKEAKLVFGGDPEHPAIVYLNNTVKEFYIGGKIEAVNKLNHYDYVALRYTPAELRVHFDKLGWSRVVAFQTRNPMHRAHRELTVRAARSRQANVLIHPVVGLTKPGDIDHFTRVRAYQALLPRYPNGMAVLGLLGLAMRMGGPREAIWHAIIRKNHGATHFIVGRDHAGPGSNSKGEDFYGPYDAQHAVEKYKDELGIEVVEFQMVTYLPDTDEYRPVDQVPAGVKTLNISGTELRRRLRSAHIPEWFSYPEVVKILRESNPPRATQGFTIFLTGYMNSGKDAIARALQVTLNQQGGRSVSLLLGDTVRHELSSELGFTREDRHTNIQRIAFVATELTRAGAAVIAAPIAPYEESRKFARDAVSQAGSFFLVHVATPLEHCEQSDKRGIYAAARRGEIKGFTGVDDPYETPEKADLVVDFSKQSVRSIVHEIILVLESQGFLERQ train_WT_idx002847 train +2,6-dimethoxyphenol O=S(=O)([O-])[O-] MSGIKKQKTENQQKSTNVVYQAHHVSRNKRGQVVGTRGGFRGCTVWLTGLSGAGKTTISFALEEYLVSHAIPCYSLDGDNVRHGLNRNLGFSPGDREENIRRIAEVAKLFADAGLVCITSFISPFAKDRENARKIHESAGLPFFEIFVDAPLNICESRDVKGLYKRARAGEIKGFTGIDSDYEKPETPERVLKTNLSTVSDCVHQVVELLQEQNIVPYTIIKDIHELFVPENKLDHVRAEAETLPSLSITKLDLQWVQVLSEGWATPLKGFMREKEYLQVMHFDTLLDDGVINMSIPIVLPVSAEDKTRLEGCSKFVLAHGGRRVAILRDAEFYEHRKEERCSRVWGTTCTKHPHIKMVMESGDWLVGGDLQVLEKIRWNDGLDQYRLTPLELKQKCKEMNADAVFAFQLRNPVHNGHALLMQDTRRRLLERGYKHPVLLLHPLGGWTKDDDVPLDWRMKQHAAVLEEGVLDPKSTIVAIFPSPMLYAGPTEVQWHCRSRMIAGANFYIVGRDPAGMPHPETKKDLYEPTHGGKVLSMAPGLTSVEIIPFRVAAYNKAKKAMDFYDPARHNEFDFISGTRMRKLAREGENPPDGFMAPKAWKVLTDYYRSLEKN train_WT_idx002848 train +2,6-dimethoxyphenol Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MEIPGSLCKKVKLSNNAQNWGMQRATNVTYQAHHVSRNKRGQVVGTRGGFRGCTVWLTGLSGAGKTTVSMALEEYLVCHGIPCYTLDGDNIRQGLNKNLGFSPEDREENVRRIAEVAKLFADAGLVCITSFISPYTQDRNNARQIHEGASLPFFEVFVDAPLHVCEQRDVKGLYKKARAGEIKGFTGIDSEYEKPEAPELVLKTDSCDVNDCVQQVVELLQERDIVPVDASYEVKELYVPENKLHLAKTDAETLPALKINKVDMQWVQVLAEGWATPLNGFMREREYLQCLHFDCLLDGGVINLSVPIVLTATHEDKERLDGCTAFALMYEGRRVAILRNPEFFEHRKEERCARQWGTTCKNHPYIKMVMEQGDWLIGGDLQVLDRVYWNDGLDQYRLTPTELKQKFKDMNADAVFAFQLRNPVHNGHALLMQDTHKQLLERGYRRPVLLLHPLGGWTKDDDVPLMWRMKQHAAVLEEGVLNPETTVVAIFPSPMMYAGPTEVQWHCRARMVAGANFYIVGRDPAGMPHPETGKDLYEPSHGAKVLTMAPGLITLEIVPFRVAAYNKKKKRMDYYDSEHHEDFEFISGTRMRKLAREGQKPPEGFMAPKAWTVLTEYYKSLEKA train_WT_idx002849 train +2,6-dimethoxyphenol N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1 MNKNKNIGIILAGGVGSRMGLGYPKQFSKIAGKTALEHTLAIFQEHKEIDEIIIVSERTSYRRIEDIVSKLDFSKVNRIIFGGKERSDSTLSAITALQDEPENTKLIIHDAVRPLLATEIISECIAKLDKYNAVDVAIPAVDTIVHVNNDTQEIIKIPKRAEYYQGQTPQAFKLGTLKKAYDIYTQGGIEGTCDCSIVLKTLPEERVGIVSGSETNIKLTRPVDLFIADKLFQSRSHFSLRNITSIDRLYDMKDQVLVVIGGSYGIGAHIIDIAKKFGIKTYSLSRSNGVDVGDVKSIEKAFAEIYAKEHKIDHIVNTAAVLNHKTLVSMSYEEILTSINVNYTGMINAVITAYPYLKQTHGSFLGFTSSSYTRGRPFYAIYSSAKAAVVNLTQAISEEWLPDNIKINCVNPERTKTPMRTKAFGIEPEGTLLDAKTVAFASLVVLASRETGNIIDVVLKDEEYITNILADLYK train_WT_idx002850 train +2,6-dimethoxyphenol O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MNTLPEQYANTALPTLPGQPQNPCVWPRDELTVGGIKAHIDTFQRWLGDAFDNGISAEQLIEARTEFIDQLLQRLWIEAGFSQIADLALVAVGGYGRGELHPLSDVDLLILSRKKLPDDQAQKVGELLTLLWDVKLEVGHSVRTLEECMLEGLSDLTVATNLIESRLLIGDVALFLELQKHIFSEGFWPSDKFYAAKVEEQNQRHQRYHGTSYNLEPDIKSSPGGLRDIHTLQWVARRHFGATSLDEMVGFGFLTSAERAELNECLHILWRIRFALHLVVSRYDNRLLFDRQLSVAQRLNYSGEGNEPVERMMKDYFRVTRRVSELNQMLLQLFDEAILALPADEKPRPIDDEFQLRGTLIDLRDETLFMRQPEAILRMFYTMVHNSAITGIYSTTLRQLRHARRHLQQPLCNIPEARKLFLSILRHPGAVRRGLLPMHRHSVLGAYMPQWSHIVGQMQFDLFHAYTVDEHTIRVMLKLESFASEETRQRHPLCVDVWPRLPSTELIFIAALFHDIAKGRGGDHSILGAQDVVHFAELHGLNSRETQLVAWLVRQHLLMSVTAQRRDIQDPEVIKQFAEEVQTENRLRYLVCLTVADICATNETLWNSWKQSLLRELYFATEKQLRRGMQNTPDMRERVRHHQLQALALLRMDNIDEEALHQIWSRCRANYFVRHSPNQLAWHARHLLQHDLSKPLVLLSPQATRGGTEIFIWSPDRPYLFAAVCAELDRRNLSVHDAQIFTTRDGMAMDTFIVLEPDGNPLSADRHEVIRFGLEQVLTQSSWQPPQPRRQPAKLRHFTVETEVTFLPTHTDRKSFLELIALDQPGLLARVGKIFADLGISLHGARITTIGERVEDLFIIATADRRALNNELQQEVHQRLTEALNPNDKG train_WT_idx002851 train +2,6-dimethoxyphenol Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MNTLPEQYANTALPTLPGQPQNPCVWPRDELTVGGIKAHIDTFQRWLGDAFDNGISAEQLIEARTEFIDQLLQRLWIEAGFSQIADLALVAVGGYGRGELHPLSDVDLLILSRKKLPDDQAQKVGELLTLLWDVKLEVGHSVRTLEECMLEGLSDLTVATNLIESRLLIGDVALFLELQKHIFSEGFWPSDKFYAAKVEEQNQRHQRYHGTSYNLEPDIKSSPGGLRDIHTLQWVARRHFGATSLDEMVGFGFLTSAERAELNECLHILWRIRFALHLVVSRYDNRLLFDRQLSVAQRLNYSGEGNEPVERMMKDYFRVTRRVSELNQMLLQLFDEAILALPADEKPRPIDDEFQLRGTLIDLRDETLFMRQPEAILRMFYTMVHNSAITGIYSTTLRQLRHARRHLQQPLCNIPEARKLFLSILRHPGAVRRGLLPMHRHSVLGAYMPQWSHIVGQMQFDLFHAYTVDEHTIRVMLKLESFASEETRQRHPLCVDVWPRLPSTELIFIAALFHDIAKGRGGDHSILGAQDVVHFAELHGLNSRETQLVAWLVRQHLLMSVTAQRRDIQDPEVIKQFAEEVQTENRLRYLVCLTVADICATNETLWNSWKQSLLRELYFATEKQLRRGMQNTPDMRERVRHHQLQALALLRMDNIDEEALHQIWSRCRANYFVRHSPNQLAWHARHLLQHDLSKPLVLLSPQATRGGTEIFIWSPDRPYLFAAVCAELDRRNLSVHDAQIFTTRDGMAMDTFIVLEPDGNPLSADRHEVIRFGLEQVLTQSSWQPPQPRRQPAKLRHFTVETEVTFLPTHTDRKSFLELIALDQPGLLARVGKIFADLGISLHGARITTIGERVEDLFIIATADRRALNNELQQEVHQRLTEALNPNDKG train_WT_idx002852 train +2,6-dimethoxyphenol O=P([O-])([O-])OP(=O)([O-])[O-] MNTLPEQYANTALPTLPGQPQNPCVWPRDELTVGGIKAHIDTFQRWLGDAFDNGISAEQLIEARTEFIDQLLQRLWIEAGFSQIADLALVAVGGYGRGELHPLSDVDLLILSRKKLPDDQAQKVGELLTLLWDVKLEVGHSVRTLEECMLEGLSDLTVATNLIESRLLIGDVALFLELQKHIFSEGFWPSDKFYAAKVEEQNQRHQRYHGTSYNLEPDIKSSPGGLRDIHTLQWVARRHFGATSLDEMVGFGFLTSAERAELNECLHILWRIRFALHLVVSRYDNRLLFDRQLSVAQRLNYSGEGNEPVERMMKDYFRVTRRVSELNQMLLQLFDEAILALPADEKPRPIDDEFQLRGTLIDLRDETLFMRQPEAILRMFYTMVHNSAITGIYSTTLRQLRHARRHLQQPLCNIPEARKLFLSILRHPGAVRRGLLPMHRHSVLGAYMPQWSHIVGQMQFDLFHAYTVDEHTIRVMLKLESFASEETRQRHPLCVDVWPRLPSTELIFIAALFHDIAKGRGGDHSILGAQDVVHFAELHGLNSRETQLVAWLVRQHLLMSVTAQRRDIQDPEVIKQFAEEVQTENRLRYLVCLTVADICATNETLWNSWKQSLLRELYFATEKQLRRGMQNTPDMRERVRHHQLQALALLRMDNIDEEALHQIWSRCRANYFVRHSPNQLAWHARHLLQHDLSKPLVLLSPQATRGGTEIFIWSPDRPYLFAAVCAELDRRNLSVHDAQIFTTRDGMAMDTFIVLEPDGNPLSADRHEVIRFGLEQVLTQSSWQPPQPRRQPAKLRHFTVETEVTFLPTHTDRKSFLELIALDQPGLLARVGKIFADLGISLHGARITTIGERVEDLFIIATADRRALNNELQQEVHQRLTEALNPNDKG train_WT_idx002853 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) [Mg+2] MNTLPEQYANTALPTLPGQPQNPCVWPRDELTVGGIKAHIDTFQRWLGDAFDNGISAEQLIEARTEFIDQLLQRLWIEAGFSQIADLALVAVGGYGRGELHPLSDVDLLILSRKKLPDDQAQKVGELLTLLWDVKLEVGHSVRTLEECMLEGLSDLTVATNLIESRLLIGDVALFLELQKHIFSEGFWPSDKFYAAKVEEQNQRHQRYHGTSYNLEPDIKSSPGGLRDIHTLQWVARRHFGATSLDEMVGFGFLTSAERAELNECLHILWRIRFALHLVVSRYDNRLLFDRQLSVAQRLNYSGEGNEPVERMMKDYFRVTRRVSELNQMLLQLFDEAILALPADEKPRPIDDEFQLRGTLIDLRDETLFMRQPEAILRMFYTMVHNSAITGIYSTTLRQLRHARRHLQQPLCNIPEARKLFLSILRHPGAVRRGLLPMHRHSVLGAYMPQWSHIVGQMQFDLFHAYTVDEHTIRVMLKLESFASEETRQRHPLCVDVWPRLPSTELIFIAALFHDIAKGRGGDHSILGAQDVVHFAELHGLNSRETQLVAWLVRQHLLMSVTAQRRDIQDPEVIKQFAEEVQTENRLRYLVCLTVADICATNETLWNSWKQSLLRELYFATEKQLRRGMQNTPDMRERVRHHQLQALALLRMDNIDEEALHQIWSRCRANYFVRHSPNQLAWHARHLLQHDLSKPLVLLSPQATRGGTEIFIWSPDRPYLFAAVCAELDRRNLSVHDAQIFTTRDGMAMDTFIVLEPDGNPLSADRHEVIRFGLEQVLTQSSWQPPQPRRQPAKLRHFTVETEVTFLPTHTDRKSFLELIALDQPGLLARVGKIFADLGISLHGARITTIGERVEDLFIIATADRRALNNELQQEVHQRLTEALNPNDKG train_WT_idx002854 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1 MNTLPEQYANTALPTLPGQPQNPCVWPRDELTVGGIKAHIDTFQRWLGDAFDNGISAEQLIEARTEFIDQLLQRLWIEAGFSQIADLALVAVGGYGRGELHPLSDVDLLILSRKKLPDDQAQKVGELLTLLWDVKLEVGHSVRTLEECMLEGLSDLTVATNLIESRLLIGDVALFLELQKHIFSEGFWPSDKFYAAKVEEQNQRHQRYHGTSYNLEPDIKSSPGGLRDIHTLQWVARRHFGATSLDEMVGFGFLTSAERAELNECLHILWRIRFALHLVVSRYDNRLLFDRQLSVAQRLNYSGEGNEPVERMMKDYFRVTRRVSELNQMLLQLFDEAILALPADEKPRPIDDEFQLRGTLIDLRDETLFMRQPEAILRMFYTMVHNSAITGIYSTTLRQLRHARRHLQQPLCNIPEARKLFLSILRHPGAVRRGLLPMHRHSVLGAYMPQWSHIVGQMQFDLFHAYTVDEHTIRVMLKLESFASEETRQRHPLCVDVWPRLPSTELIFIAALFHDIAKGRGGDHSILGAQDVVHFAELHGLNSRETQLVAWLVRQHLLMSVTAQRRDIQDPEVIKQFAEEVQTENRLRYLVCLTVADICATNETLWNSWKQSLLRELYFATEKQLRRGMQNTPDMRERVRHHQLQALALLRMDNIDEEALHQIWSRCRANYFVRHSPNQLAWHARHLLQHDLSKPLVLLSPQATRGGTEIFIWSPDRPYLFAAVCAELDRRNLSVHDAQIFTTRDGMAMDTFIVLEPDGNPLSADRHEVIRFGLEQVLTQSSWQPPQPRRQPAKLRHFTVETEVTFLPTHTDRKSFLELIALDQPGLLARVGKIFADLGISLHGARITTIGERVEDLFIIATADRRALNNELQQEVHQRLTEALNPNDKG train_WT_idx002855 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) C[C@](O)(CO)[C@H](O)COP(=O)(O)O MATTHLDVCAVVPAAGFGRRMQTECPKQYLSIGNQTILEHSVHALLAHPRVKRVVIAISPGDSRFAQLPLANHPRITVVDGGEERADSVLAGLKAAGDAQWVLVHDAARPCLHQDDLARLLALSETSRTGGILAAPVRDTMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGATITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT train_WT_idx002857 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) C[C@](O)(CO)[C@H](O)COP(=O)(O)O MATTHLDVCAVVPAAGFGRRMQTECPKQYLSIGNQTILEHSVHALLAHPRVKRVVIAISPGDSRFAQLPLANHPQITVVDGGDERADSVLAGLKAAGDAQWVLVHDAARPCLHQDDLARLLALSETSRTGGILAAPVRDTMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGATITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT train_WT_idx002858 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) C[C@](O)(CO)[C@H](O)COP(=O)(O)O MAMLQTNLGFITSPTFLCPKLKVKLNSYLWFSYRSQVQKLDFSKRVNRSYKRDALLLSIKCSSSTGFDNSNVVVKEKSVSVILLAGGQGKRMKMSMPKQYIPLLGQPIALYSFFTFSRMPEVKEIVVVCDPFFRDIFEEYEESIDVDLRFAIPGKERQDSVYSGLQEIDVNSELVCIHDSARPLVNTEDVEKVLKDGSAVGAAVLGVPAKATIKEVNSDSLVVKTLDRKTLWEMQTPQVIKPELLKKGFELVKSEGLEVTDDVSIVEYLKHPVYVSQGSYTNIKVTTPDDLLLAERILSEDS train_WT_idx002860 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) CC1=C2N=C(C=C3N=C(C(C)=C4N[C@@](C)([C@@H]5N=C1[C@](C)(CCC(O)=NC[C@@H](C)OP(=O)(O)O)[C@H]5CC(=N)O)[C@@](C)(CC(=N)O)[C@@H]4CCC(=N)O)[C@@](C)(CC(=N)O)[C@@H]3CCC([NH-])=O)C(C)(C)[C@@H]2CCC(=N)O.[CH2-][C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.[Co] MDALIMAGGKGTRMGGVEKPLIKLCGRCLIDYVVSPLLKSKVNNIFIATSPNTPKTKEYINSAYKDYKNIVVIDTSGKGYIEDLNECIGYFSEPFLVVSSDLINLKSKIINSIVDYFYCIKAKTPDVEALAVMIPKEKYPNPSIDFNGLVPAGINVVSPKHGYQKEEIMVIDELIFNINTKDDLKLAEMLLKKDGL train_WT_idx002861 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 MDALIMAGGKGTRMGGVEKPLIKLCGRCLIDYVVSPLLKSKVNNIFIATSPNTPKTKEYINSAYKDYKNIVVIDTSGKGYIEDLNECIGYFSEPFLVVSSDLINLKSKIINSIVDYFYCIKAKTPDVEALAVMIPKEKYPNPSIDFNGLVPAGINVVSPKHGYQKEEIMVIDELIFNINTKDDLKLAEMLLKKDGL train_WT_idx002862 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OC4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2[nH]1 MLKIKRVPTVVSNYQKDDGAEDPVGCGRNCLGACCLNGARLPLYACKNLVKSGEKLVISHEAIEPPVAFLESLVLGEWEDRFQRGLFRYDVTACETKVIPGKYGFVAQLNEGRHLKKRPTEFRVDKVLQSFDGSKFNFTKVGQEELLFQFEAGEDAQVQFFPCMPIDPENSPSVVAINVSPIEYGHVLLIPRVLDCLPQRIDHKSLLLAVHMAAEAANPYFRLGYNSLGAFATINHLHFQAYYLAMPFPLEKAPTKKITTTVSGVKISELLSYPVRSLLFEGGSSMQELSDTVSDCCVCLQNNNIPFNILISDCGRQIFLMPQCYAEKQALGEVSPEVLETQVNPAVWEISGHMVLKRKEDYEGASEDNAWRLLAEASLSEERFKEVTALAFEAIGCSNQEEDLEGTIVHQQNSSGNVNQKSNRTHGGPITNGTAAECLVLQ train_WT_idx002863 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O)c2[nH]1 MLKIKRVPTVVSNYQKDDGAEDPVGCGRNCLGACCLNGARLPLYACKNLVKSGEKLVISHEAIEPPVAFLESLVLGEWEDRFQRGLFRYDVTACETKVIPGKYGFVAQLNEGRHLKKRPTEFRVDKVLQSFDGSKFNFTKVGQEELLFQFEAGEDAQVQFFPCMPIDPENSPSVVAINVSPIEYGHVLLIPRVLDCLPQRIDHKSLLLAVHMAAEAANPYFRLGYNSLGAFATINHLHFQAYYLAMPFPLEKAPTKKITTTVSGVKISELLSYPVRSLLFEGGSSMQELSDTVSDCCVCLQNNNIPFNILISDCGRQIFLMPQCYAEKQALGEVSPEVLETQVNPAVWEISGHMVLKRKEDYEGASEDNAWRLLAEASLSEERFKEVTALAFEAIGCSNQEEDLEGTIVHQQNSSGNVNQKSNRTHGGPITNGTAAECLVLQ train_WT_idx002864 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=P(O)(O)OC1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O MLKIKRVPTVVSNYQKDDGAEDPVGCGRNCLGACCLNGARLPLYACKNLVKSGEKLVISHEAIEPPVAFLESLVLGEWEDRFQRGLFRYDVTACETKVIPGKYGFVAQLNEGRHLKKRPTEFRVDKVLQSFDGSKFNFTKVGQEELLFQFEAGEDAQVQFFPCMPIDPENSPSVVAINVSPIEYGHVLLIPRVLDCLPQRIDHKSLLLAVHMAAEAANPYFRLGYNSLGAFATINHLHFQAYYLAMPFPLEKAPTKKITTTVSGVKISELLSYPVRSLLFEGGSSMQELSDTVSDCCVCLQNNNIPFNILISDCGRQIFLMPQCYAEKQALGEVSPEVLETQVNPAVWEISGHMVLKRKEDYEGASEDNAWRLLAEASLSEERFKEVTALAFEAIGCSNQEEDLEGTIVHQQNSSGNVNQKSNRTHGGPITNGTAAECLVLQ train_WT_idx002865 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OC4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2[nH]1 MLLKIKRVPTVVSNYQKDETVEEGGCGRNCLSKCCINGARLPLYTCKNLDKSVGENTESPVTFLESLVIGEWEDRFQRGLFRYDVTACETKVIPGKYGFIAQLNEGRHLKKRPTEFRVDKVLQPFDGNKFNFTKVGQEELLFQFKASTNDDDSEIQFLASMPLDADNSPSVVAINVSPIEYGHVLLIPRVLDCLPQRIDHKSLLLALQMAAEADNPYFRLGYNSLGAFATINHLHFQAYYLAMQFPIEKASSLKITTTNNGVKISKLLNYPVRGLLVEGGNTIKDLADTVSDASVCLQNNNIPFNILISDSGKRIFLLPQCYAEKQALGEVSSTLLDTQVNPAVWEMSGHMVLKRKEDYEGASEEKAWRLLAEVSLSEERFREVNTMIFDAIGFSSHEEEEEEELEEQNSMNGGSFTIVHCPSVKEEAVSN train_WT_idx002867 train +co2+ N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O)c2[nH]1 MLLKIKRVPTVVSNYQKDETVEEGGCGRNCLSKCCINGARLPLYTCKNLDKSVGENTESPVTFLESLVIGEWEDRFQRGLFRYDVTACETKVIPGKYGFIAQLNEGRHLKKRPTEFRVDKVLQPFDGNKFNFTKVGQEELLFQFKASTNDDDSEIQFLASMPLDADNSPSVVAINVSPIEYGHVLLIPRVLDCLPQRIDHKSLLLALQMAAEADNPYFRLGYNSLGAFATINHLHFQAYYLAMQFPIEKASSLKITTTNNGVKISKLLNYPVRGLLVEGGNTIKDLADTVSDASVCLQNNNIPFNILISDSGKRIFLLPQCYAEKQALGEVSSTLLDTQVNPAVWEMSGHMVLKRKEDYEGASEEKAWRLLAEVSLSEERFREVNTMIFDAIGFSSHEEEEEEELEEQNSMNGGSFTIVHCPSVKEEAVSN train_WT_idx002868 train +2,6-dimethoxyphenol N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 MLLKIKRVPTVVSNYQKDETVEEGGCGRNCLSKCCINGARLPLYTCKNLDKSVGENTESPVTFLESLVIGEWEDRFQRGLFRYDVTACETKVIPGKYGFIAQLNEGRHLKKRPTEFRVDKVLQPFDGNKFNFTKVGQEELLFQFKASTNDDDSEIQFLASMPLDADNSPSVVAINVSPIEYGHVLLIPRVLDCLPQRIDHKSLLLALQMAAEADNPYFRLGYNSLGAFATINHLHFQAYYLAMQFPIEKASSLKITTTNNGVKISKLLNYPVRGLLVEGGNTIKDLADTVSDASVCLQNNNIPFNILISDSGKRIFLLPQCYAEKQALGEVSSTLLDTQVNPAVWEMSGHMVLKRKEDYEGASEEKAWRLLAEVSLSEERFREVNTMIFDAIGFSSHEEEEEEELEEQNSMNGGSFTIVHCPSVKEEAVSN train_WT_idx002869 train +l-dopa O=P([O-])([O-])[O-] MLKIKRVPTVVSNYQKDDGAEDPVGCGRNCLGACCLNGARLPLYACKNLVKSGEKLVISHEAIEPPVAFLESLVLGEWEDRFQRGLFRYDVTACETKVIPGKYGFVAQLNEGRHLKKRPTEFRVDKVLQSFDGSKFNFTKVGQEELLFQFEAGEDAQVQFFPCMPIDPENSPSVVAINVSPIEYGHVLLIPRVLDCLPQRIDHKSLLLAVHMAAEAANPYFRLGYNSLGAFATINHLHFQAYYLAMPFPLEKAPTKKITTTVSGVKISELLSYPVRSLLFEGGSSMQELSDTVSDCCVCLQNNNIPFNILISDCGRQIFLMPQCYAEKQALGEVSPEVLETQVNPAVWEISGHMVLKRKEDYEGASEDNAWRLLAEASLSEERFKEVTALAFEAIGCSNQEEDLEGTIVHQQNSSGNVNQKSNRTHGGPITNGTAAECLVLQ train_WT_idx002870 train +methyl syringate O=P([O-])([O-])[O-] MLLKIKRVPTVVSNYQKDETVEEGGCGRNCLSKCCINGARLPLYTCKNLDKSVGENTESPVTFLESLVIGEWEDRFQRGLFRYDVTACETKVIPGKYGFIAQLNEGRHLKKRPTEFRVDKVLQPFDGNKFNFTKVGQEELLFQFKASTNDDDSEIQFLASMPLDADNSPSVVAINVSPIEYGHVLLIPRVLDCLPQRIDHKSLLLALQMAAEADNPYFRLGYNSLGAFATINHLHFQAYYLAMQFPIEKASSLKITTTNNGVKISKLLNYPVRGLLVEGGNTIKDLADTVSDASVCLQNNNIPFNILISDSGKRIFLLPQCYAEKQALGEVSSTLLDTQVNPAVWEMSGHMVLKRKEDYEGASEEKAWRLLAEVSLSEERFREVNTMIFDAIGFSSHEEEEEEELEEQNSMNGGSFTIVHCPSVKEEAVSN train_WT_idx002871 train +guaiacol N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(O)n1 MKEFYLTVEQIGDSIFERYIDSNGRERTREVEYKPSLFAHCPESQATKYFDIYGKPCTRKLFANMRDASQWIKRMEDIGLEALGMDDFKLAYLSDTYNYEIKYDHTKIRVANFDIEVTSPDGFPEPSQAKHPIDAITHYDSIDDRFYVFDLLNSPYGNVEEWSIEIAAKLQEQGGDEVPSEIIDKIIYMPFDNEKELLMEYLNFWQQKTPVILTGWNVESFDIPYVYNRIKNIFGESTAKRLSPHRKTRVKVIENMYGSREIITLFGISVLDYIDLYKKFSFTNQPSYSLDYISEFELNVGKLKYDGPISKLRESNHQRYISYNIIDVYRVLQIDAKRQFINLSLDMGYYAKIQIQSVFSPIKTWDAIIFNSLKEQNKVIPQGRSHPVQPYPGAFVKEPIPNRYKYVMSFDLTSLYPSIIRQVNISPETIAGTFKVAPLHDYINAVAERPSDVYSCSPNGMMYYKDRDGVVPTEITKVFNQRKEHKGYMLAAQRNGEIIKEALHNPNLSVDEPLDVDYRFDFSDEIKEKIKKLSAKSLNEMLFRAQRTEVAGMTAQINRKLLINSLYGALGNVWFRYYDLRNATAITTFGQMALQWIERKVNEYLNEVCGTEGEAFVLYGDTDSIYVSADKIIDKVGESKFRDTNHWVDFLDKFARERMEPAIDRGFREMCEYMNNKQHLMFMDREAIAGPPLGSKGIGGFWTGKKRYALNVWDMEGTRYAEPKLKIMGLETQKSSTPKAVQKALKECIRRMLQEGEESLQEYFKEFEKEFRQLNYISIASVSSANNIAKYDVGGFPGPKCPFHIRGILTYNRAIKGNIDAPQVVEGEKVYVLPLREGNPFGDKCIAWPSGTEITDLIKDDVLHWMDYTVLLEKTFIKPLEGFTSAAKLDYEKKASLFDMFDF train_WT_idx002872 train +2,6-dimethoxyphenol Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)nc1O MDPRGILKAFPKRQKIHADASSKVLAKIPRREEGEEAEEWLSSLRAHVVRTGIGRARAELFEKQIVQHGGQLCPAQGPGVTHIVVDEGMDYERALRLLRLPQLPPGAQLVKSAWLSLCLQERRLVDVAGFSIFIPSRYLDHPQPSKAEQDASIPPGTHEALLQTALSPPPPPTRPVSPPQKAKEAPNTQAQPISDDEASDGEETQVSAADLEALISGHYPTSLEGDCEPSPAPAVLDKWVCAQPSSQKATNHNLHITEKLEVLAKAYSVQGDKWRALGYAKAINALKSFHKPVTSYQEACSIPGIGKRMAEKIIEILESGHLRKLDHISESVPVLELFSNIWGAGTKTAQMWYQQGFRSLEDIRSQASLTTQQAIGLKHYSDFLERMPREEATEIEQTVQKAAQAFNSGLLCVACGSYRRGKATCGDVDVLITHPDGRSHRGIFSRLLDSLRQEGFLTDDLVSQEENGQQQKYLGVCRLPGPGRRHRRLDIIVVPYSEFACALLYFTGSAHFNRSMRALAKTKGMSLSEHALSTAVVRNTHGCKVGPGRVLPTPTEKDVFRLLGLPYREPAERDW train_WT_idx002873 train +2,6-dimethoxyphenol [Mg+2] MDPRGILKAFPKRQKIHADASSKVLAKIPRREEGEEAEEWLSSLRAHVVRTGIGRARAELFEKQIVQHGGQLCPAQGPGVTHIVVDEGMDYERALRLLRLPQLPPGAQLVKSAWLSLCLQERRLVDVAGFSIFIPSRYLDHPQPSKAEQDASIPPGTHEALLQTALSPPPPPTRPVSPPQKAKEAPNTQAQPISDDEASDGEETQVSAADLEALISGHYPTSLEGDCEPSPAPAVLDKWVCAQPSSQKATNHNLHITEKLEVLAKAYSVQGDKWRALGYAKAINALKSFHKPVTSYQEACSIPGIGKRMAEKIIEILESGHLRKLDHISESVPVLELFSNIWGAGTKTAQMWYQQGFRSLEDIRSQASLTTQQAIGLKHYSDFLERMPREEATEIEQTVQKAAQAFNSGLLCVACGSYRRGKATCGDVDVLITHPDGRSHRGIFSRLLDSLRQEGFLTDDLVSQEENGQQQKYLGVCRLPGPGRRHRRLDIIVVPYSEFACALLYFTGSAHFNRSMRALAKTKGMSLSEHALSTAVVRNTHGCKVGPGRVLPTPTEKDVFRLLGLPYREPAERDW train_WT_idx002874 train +syringaldazine N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1 MSAIDCIITAAGLSSRMGQWKMMLPWEQGTILDTSIKNALQFCSRIILVTGYRGNELHERYANQSNITIIHNPDYAQGLLTSVKAAVPAVQTEHCFLTHGDMPTLTIDIFRKIWSLRNDGAILPLHNGIPGHPILVSKPCLMQAIQRPNVTNMRQALLMGDHYSVEIENAEIILDIDTPDDFITAKERYTEI train_WT_idx002875 train +syringaldazine N=c1nc([O-])c2c([nH]1)N[C@@H]1O[C@H](COP(=O)([O-])[O-])C([S-])=C(S)[C@@H]1N2.[Mo+2].[O].[O] MNLMTTITGVVLAGGKARRMGGVDKGLLELNGKPLWQHVADALMTQLSHVVVNANRHQEIYQASGLKVIEDSLADYPGPLAGMLSVMQQEAGEWFLFCPCDTPYIPPDLAARLNHQRKDAPVVWVHDGERDHPTIALVNRAIEPLLLEYLQAGERRVMVFMRLAGGHAVDFSDHKDAFVNVNTPEELARWQEKR train_WT_idx002876 train +2,6-dimethoxyphenol Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MGNGESQLSSVPAQKLGWFIQEYLKPYEECQTLIDEMVNTICDVLQEPEQFPLVQGVAIGGSYGRKTVLRGNSDGTLVLFFSDLKQFQDQKRSQRDILDKTGDKLKFCLFTKWLKNNFEIQKSLDGFTIQVFTKNQRISFEVLAAFNALSLNDNPSPWIYRELKRSLDKTNASPGEFAVCFTELQQKFFDNRPGKLKDLILLIKHWHQQCQKKIKDLPSLSPYALELLTVYAWEQGCRKDNFDIAEGVRTVLELIKCQEKLCIYWMVNYNFEDETIRNILLHQLQSARPVILDPVDPTNNVSGDKICWQWLKKEAQTWLTSPNLDNELPAPSWNVLPAPLFTTPGHLLDKFIKEFLQPNKCFLEQIDSAVNIIRTFLKENCFRQSTAKIQIVRGGSTAKGTALKTGSDADLVVFHNSLKSYTSQKNERHKIVKEIHEQLKAFWREKEEELEVSFEPPKWKAPRVLSFSLKSKVLNESVSFDVLPAFNALGQLSSGSTPSPEVYAGLIDLYKSSDLPGGEFSTCFTVLQRNFIRSRPTKLKDLIRLVKHWYKECERKLKPKGSLPPKYALELLTIYAWEQGSGVPDFDTAEGFRTVLELVTQYQQLCIFWKVNYNFEDETVRKFLLSQLQKTRPVILDPAEPTGDVGGGDRWCWHLLAKEAKEWLSSPCFKDGTGNPIPPWKVPTMQTPGSCGARIHPIVNEMFSSRSHRILNNNSKRNF train_WT_idx002877 train +syringaldazine Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O MGNGESQLSSVPAQKLGWFIQEYLKPYEECQTLIDEMVNTICDVLQEPEQFPLVQGVAIGGSYGRKTVLRGNSDGTLVLFFSDLKQFQDQKRSQRDILDKTGDKLKFCLFTKWLKNNFEIQKSLDGFTIQVFTKNQRISFEVLAAFNALSLNDNPSPWIYRELKRSLDKTNASPGEFAVCFTELQQKFFDNRPGKLKDLILLIKHWHQQCQKKIKDLPSLSPYALELLTVYAWEQGCRKDNFDIAEGVRTVLELIKCQEKLCIYWMVNYNFEDETIRNILLHQLQSARPVILDPVDPTNNVSGDKICWQWLKKEAQTWLTSPNLDNELPAPSWNVLPAPLFTTPGHLLDKFIKEFLQPNKCFLEQIDSAVNIIRTFLKENCFRQSTAKIQIVRGGSTAKGTALKTGSDADLVVFHNSLKSYTSQKNERHKIVKEIHEQLKAFWREKEEELEVSFEPPKWKAPRVLSFSLKSKVLNESVSFDVLPAFNALGQLSSGSTPSPEVYAGLIDLYKSSDLPGGEFSTCFTVLQRNFIRSRPTKLKDLIRLVKHWYKECERKLKPKGSLPPKYALELLTIYAWEQGSGVPDFDTAEGFRTVLELVTQYQQLCIFWKVNYNFEDETVRKFLLSQLQKTRPVILDPAEPTGDVGGGDRWCWHLLAKEAKEWLSSPCFKDGTGNPIPPWKVPTMQTPGSCGARIHPIVNEMFSSRSHRILNNNSKRNF train_WT_idx002878 train +syringaldazine O=P(O)(O)OCC(O)COP(=O)(O)OCC(O)CO MSLVVDTNKRKQKGKSFYTEEQKKVMIENTVIKCILKSLKNNLGSLELLISIDSEHQFLEDYQLFLKLKERRSGTESEFPLQNTGSLEYKTEINAHVLPMPVEMGQTYDFYVEFRKKYEDAEQEPLLKRLSAEVNSIERAFHVDQTTELLILPYTTDKGNFSIKVKREAKIIRFDQIEISSEEISITGYAGYLSSENQYRIKNLNLILKKGGETPIEEKFPIKLERKTHGLENMRADGFVPELYDFEVKVPLKEIPFSNEKRYVYRLFMEYICNDDEGTDIQFNSTALVLGDRKNKLKGLVSIIKTNNAPVRYEVFKKKKKQTLGIRVNDYSLKTRMKYFIKGKKKRLVSKIKKITKMRNKLITKTYKSLFMMASRMPVKRKTVIFESFNGKQYSCNPRAIYEYMRENHPEYKMYWSVNKQYSAPFDEKGIPYINRLSLKWLFAMARAEYWVVNSRLPLWIPKPSHTTYLQTWHGTPLKRLAMDMEEVHMPGTNTKKYKRNFIKEASNWDYLISPNGYSTEIFTRAFQFNKTMIESGYPRNDFLHNDNNEETISLIKSRLNIPRDKKVILYAPTWRDDQFYAKGRYKFDLDLDLHQLRQELGNEYIVILRMHYLVAENFDLGPFEGFAYDFSAYEDIRELYMVSDLLITDYSSVFFDFANLKRPMLFFVPDIETYRDKLRGFYFDFEKEAPGPLVKTTEETIEAIKQISSPDYKLPVSFGPFYDKFCYLESGRSSEKVVNTVFKAE train_WT_idx002879 train +syringaldazine CP(=O)([O-])[O-] MYVAVKGGEKAIDAAHALQESRRRGDTDLPELSVAQIEQQLNLAVDRVMTEGGIADRELAALALKQASGDNVEAIFLLRAYRTTLAKLAVSEPLDTTGMRLERRISAVYKDIPGGQLLGPTYDYTHRLLDFTLLANGEAPTLTTADSEQQPSPHVFSLLARQGLAKFEEDSGAQPDDITRTPPVYPCSRSSRLQQLMRGDEGYLLALAYSTQRGYGRNHPFAGEIRSGYIDVSIVPEELGFAVNVGELLMTECEMVNGFIDPPGEPPHFTRGYGLVFGMSERKAMAMALVDRALQAPEYGEHATGPAQDEEFVLAHADNVEAAGFVSHLKLPHYVDFQAELELLKRLQQEQNHG train_WT_idx002880 train +syringaldazine N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 MYVAVKGGEKAIDAAHALQESRRRGDTDLPELSVAQIEQQLNLAVDRVMTEGGIADRELAALALKQASGDNVEAIFLLRAYRTTLAKLAVSEPLDTTGMRLERRISAVYKDIPGGQLLGPTYDYTHRLLDFTLLANGEAPTLTTADSEQQPSPHVFSLLARQGLAKFEEDSGAQPDDITRTPPVYPCSRSSRLQQLMRGDEGYLLALAYSTQRGYGRNHPFAGEIRSGYIDVSIVPEELGFAVNVGELLMTECEMVNGFIDPPGEPPHFTRGYGLVFGMSERKAMAMALVDRALQAPEYGEHATGPAQDEEFVLAHADNVEAAGFVSHLKLPHYVDFQAELELLKRLQQEQNHG train_WT_idx002881 train +syringaldazine Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MQRVYAFEDGDGTNKKLLGGKGAGLCTMTKIGLPVPQGFVITTEMCKQFIANGNKMPEGLMEEVKKNMQLVEKKSGKVFGGEENPLLVSVRSGAAMSMPGMMDTILNLGLNDKTVVALAKLTNNERFAYDSYRRFVSLFGKIALNVDDEVYDKTLENKKVEKGVKLDTELDANDMKELAQVFIKKTEEFTKQPFPVDPYAQLEFAICAVFRSWMGKRAVDYRREFKITPEQADGTAVSVVSMVYGNMGNDSATGVCFTRDPGTGENMFFGEYLKNAQGEDVVAGIRTPQIISKMAEDADLPGCYEQLLDIRKKLEGYFHEVQDFEFTIERKKLYMLQTRNGKMNATATVRTGVDMVEEGLITKEQAIMRIAPQSVDQLLHKNMPANYAEAPLVKGLPASPGAATGAVVFDADDAVEQAKGKKVLLLREETKPEDIHGFFVAEGILTCRGGKTSHAAVVARGMGKPCVSGAEGIKVDVAKKIAKIGSLEVHEGDILTIDGSTGCVYKGEVPLEEPQVGSGYFGTILKWANEIKKIGVFANADLPSAAKKALEFGAEGIGLCRTERMFNAVERLPIVVKMILSNTLEERKKYLNELMPLQKQDFIGLLKTMNGLPVTVRLLDPPLHEFLPTLEELMREIFEMKLSGKTEGLAEKEVVLKKVKELMEVNPMIGHRGIRLGTTNPEIYEMQIRAFLEATAEVIKEGIKTHAEIMIPNVTEVNELINLRKNVLEPVHEEVEKKYGIKVPFMYGTMVECVRAALTADKIATEASFFSFGTNDLTQGTFSYSREDSENKFIPKYVELKILPANPFEILDRPGVGEVMRIAVTKGRQTRPELLVGICGEHGGEPSSIEWCHMIGLNYVSCSSYRIPVARIAAAQAQIRHPREN train_WT_idx002884 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) CC(=O)C(=O)[O-] MQRVYAFEDGDGTNKKLLGGKGAGLCTMTKIGLPVPQGFVITTEMCKQFIANGNKMPEGLMEEVKKNMQLVEKKSGKVFGGEENPLLVSVRSGAAMSMPGMMDTILNLGLNDKTVVALAKLTNNERFAYDSYRRFVSLFGKIALNVDDEVYDKTLENKKVEKGVKLDTELDANDMKELAQVFIKKTEEFTKQPFPVDPYAQLEFAICAVFRSWMGKRAVDYRREFKITPEQADGTAVSVVSMVYGNMGNDSATGVCFTRDPGTGENMFFGEYLKNAQGEDVVAGIRTPQIISKMAEDADLPGCYEQLLDIRKKLEGYFHEVQDFEFTIERKKLYMLQTRNGKMNATATVRTGVDMVEEGLITKEQAIMRIAPQSVDQLLHKNMPANYAEAPLVKGLPASPGAATGAVVFDADDAVEQAKGKKVLLLREETKPEDIHGFFVAEGILTCRGGKTSHAAVVARGMGKPCVSGAEGIKVDVAKKIAKIGSLEVHEGDILTIDGSTGCVYKGEVPLEEPQVGSGYFGTILKWANEIKKIGVFANADLPSAAKKALEFGAEGIGLCRTERMFNAVERLPIVVKMILSNTLEERKKYLNELMPLQKQDFIGLLKTMNGLPVTVRLLDPPLHEFLPTLEELMREIFEMKLSGKTEGLAEKEVVLKKVKELMEVNPMIGHRGIRLGTTNPEIYEMQIRAFLEATAEVIKEGIKTHAEIMIPNVTEVNELINLRKNVLEPVHEEVEKKYGIKVPFMYGTMVECVRAALTADKIATEASFFSFGTNDLTQGTFSYSREDSENKFIPKYVELKILPANPFEILDRPGVGEVMRIAVTKGRQTRPELLVGICGEHGGEPSSIEWCHMIGLNYVSCSSYRIPVARIAAAQAQIRHPREN train_WT_idx002885 train +quercetin O=P([O-])([O-])OP(=O)([O-])[O-] MQRVYAFEDGDGTNKKLLGGKGAGLCTMTKIGLPVPQGFVITTEMCKQFIANGNKMPEGLMEEVKKNMQLVEKKSGKVFGGEENPLLVSVRSGAAMSMPGMMDTILNLGLNDKTVVALAKLTNNERFAYDSYRRFVSLFGKIALNVDDEVYDKTLENKKVEKGVKLDTELDANDMKELAQVFIKKTEEFTKQPFPVDPYAQLEFAICAVFRSWMGKRAVDYRREFKITPEQADGTAVSVVSMVYGNMGNDSATGVCFTRDPGTGENMFFGEYLKNAQGEDVVAGIRTPQIISKMAEDADLPGCYEQLLDIRKKLEGYFHEVQDFEFTIERKKLYMLQTRNGKMNATATVRTGVDMVEEGLITKEQAIMRIAPQSVDQLLHKNMPANYAEAPLVKGLPASPGAATGAVVFDADDAVEQAKGKKVLLLREETKPEDIHGFFVAEGILTCRGGKTSHAAVVARGMGKPCVSGAEGIKVDVAKKIAKIGSLEVHEGDILTIDGSTGCVYKGEVPLEEPQVGSGYFGTILKWANEIKKIGVFANADLPSAAKKALEFGAEGIGLCRTERMFNAVERLPIVVKMILSNTLEERKKYLNELMPLQKQDFIGLLKTMNGLPVTVRLLDPPLHEFLPTLEELMREIFEMKLSGKTEGLAEKEVVLKKVKELMEVNPMIGHRGIRLGTTNPEIYEMQIRAFLEATAEVIKEGIKTHAEIMIPNVTEVNELINLRKNVLEPVHEEVEKKYGIKVPFMYGTMVECVRAALTADKIATEASFFSFGTNDLTQGTFSYSREDSENKFIPKYVELKILPANPFEILDRPGVGEVMRIAVTKGRQTRPELLVGICGEHGGEPSSIEWCHMIGLNYVSCSSYRIPVARIAAAQAQIRHPREN train_WT_idx002886 train +morin C=C(OP(=O)(O)O)C(=O)O MQRVYAFEDGDGTNKKLLGGKGAGLCTMTKIGLPVPQGFVITTEMCKQFIANGNKMPEGLMEEVKKNMQLVEKKSGKVFGGEENPLLVSVRSGAAMSMPGMMDTILNLGLNDKTVVALAKLTNNERFAYDSYRRFVSLFGKIALNVDDEVYDKTLENKKVEKGVKLDTELDANDMKELAQVFIKKTEEFTKQPFPVDPYAQLEFAICAVFRSWMGKRAVDYRREFKITPEQADGTAVSVVSMVYGNMGNDSATGVCFTRDPGTGENMFFGEYLKNAQGEDVVAGIRTPQIISKMAEDADLPGCYEQLLDIRKKLEGYFHEVQDFEFTIERKKLYMLQTRNGKMNATATVRTGVDMVEEGLITKEQAIMRIAPQSVDQLLHKNMPANYAEAPLVKGLPASPGAATGAVVFDADDAVEQAKGKKVLLLREETKPEDIHGFFVAEGILTCRGGKTSHAAVVARGMGKPCVSGAEGIKVDVAKKIAKIGSLEVHEGDILTIDGSTGCVYKGEVPLEEPQVGSGYFGTILKWANEIKKIGVFANADLPSAAKKALEFGAEGIGLCRTERMFNAVERLPIVVKMILSNTLEERKKYLNELMPLQKQDFIGLLKTMNGLPVTVRLLDPPLHEFLPTLEELMREIFEMKLSGKTEGLAEKEVVLKKVKELMEVNPMIGHRGIRLGTTNPEIYEMQIRAFLEATAEVIKEGIKTHAEIMIPNVTEVNELINLRKNVLEPVHEEVEKKYGIKVPFMYGTMVECVRAALTADKIATEASFFSFGTNDLTQGTFSYSREDSENKFIPKYVELKILPANPFEILDRPGVGEVMRIAVTKGRQTRPELLVGICGEHGGEPSSIEWCHMIGLNYVSCSSYRIPVARIAAAQAQIRHPREN train_WT_idx002887 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O MQRVYAFEDGDGTNKKLLGGKGAGLCTMTKIGLPVPQGFVITTEMCKQFIANGNKMPEGLMEEVKKNMQLVEKKSGKVFGGEENPLLVSVRSGAAMSMPGMMDTILNLGLNDKTVVALAKLTNNERFAYDSYRRFVSLFGKIALNVDDEVYDKTLENKKVEKGVKLDTELDANDMKELAQVFIKKTEEFTKQPFPVDPYAQLEFAICAVFRSWMGKRAVDYRREFKITPEQADGTAVSVVSMVYGNMGNDSATGVCFTRDPGTGENMFFGEYLKNAQGEDVVAGIRTPQIISKMAEDADLPGCYEQLLDIRKKLEGYFHEVQDFEFTIERKKLYMLQTRNGKMNATATVRTGVDMVEEGLITKEQAIMRIAPQSVDQLLHKNMPANYAEAPLVKGLPASPGAATGAVVFDADDAVEQAKGKKVLLLREETKPEDIHGFFVAEGILTCRGGKTSHAAVVARGMGKPCVSGAEGIKVDVAKKIAKIGSLEVHEGDILTIDGSTGCVYKGEVPLEEPQVGSGYFGTILKWANEIKKIGVFANADLPSAAKKALEFGAEGIGLCRTERMFNAVERLPIVVKMILSNTLEERKKYLNELMPLQKQDFIGLLKTMNGLPVTVRLLDPPLHEFLPTLEELMREIFEMKLSGKTEGLAEKEVVLKKVKELMEVNPMIGHRGIRLGTTNPEIYEMQIRAFLEATAEVIKEGIKTHAEIMIPNVTEVNELINLRKNVLEPVHEEVEKKYGIKVPFMYGTMVECVRAALTADKIATEASFFSFGTNDLTQGTFSYSREDSENKFIPKYVELKILPANPFEILDRPGVGEVMRIAVTKGRQTRPELLVGICGEHGGEPSSIEWCHMIGLNYVSCSSYRIPVARIAAAQAQIRHPREN train_WT_idx002888 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) CC(=O)C(=O)[O-] MAASVSRAICVQKPGSKCTRDREATSFARRSVAAPRPPHAKAAGVIRSDSGAGRGQHCSPLRAVVDAAPIQTTKKRVFHFGKGKSEGNKTMKELLGGKGANLAEMASIGLSVPPGFTVSTEACQQYQDAGCALPAGLWAEIVDGLQWVEEYMGATLGDPQRPLLLSVRSGAAVSMPGMMDTVLNLGLNDEVAAGLAAKSGERFAYDSFRRFLDMFGNVVMDIPRSLFEEKLEHMKESKGLKNDTDLTASDLKELVGQYKEVYLSAKGEPFPSDPKKQLELAVLAVFNSWESPRAKKYRSINQITGLRGTAVNVQCMVFGNMGNTSGTGVLFTRNPNTGEKKLYGEFLVNAQGEDVVAGIRTPEDLDAMKNLMPQAYDELVENCNILESHYKEMQDIEFTVQENRLWMLQCRTGKRTGKSAVKIAVDMVNEGLVEPRSAIKMVEPGHLDQLLHPQFENPSAYKDQVIATGLPASPGAAVGQVVFTAEDAEAWHSQGKAAILVRAETSPEDVGGMHAAVGILTERGGMTSHAAVVARWWGKCCVSGCSGIRVNDAEKLVTIGSHVLREGEWLSLNGSTGEVILGKQPLSPPALSGDLGTFMAWVDDVRKLKVLANADTPDDALTARNNGAQGIGLCRTEHMFFASDERIKAVRQMIMAPTLELRQQALDRLLTYQRSDFEGIFRAMDGLPVTIRLLDHPSYEFLPEGNIEDIVSELCAETGANQEDALARIEKLSEVNPMLGFRGCRLGISYPELTEMQARAIFEAAIAMTNQGVQVFPEIMVPLVGTPQELGHQVTLIRQVAEKVFANVGKTIGYKVGTMIEIPRAALVADEIAEQAEFFSFGTNDLTQMTFGYSRDDVGKFIPVHLAQGILQHDPFEVLDQRGVGELVKFATERGRKARPNLKVGICGEHGGEPSSVAFFAKAGLDFVSCSPFRVPIARLAAAQVLV train_WT_idx002889 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) C=C(OP(=O)(O)O)C(=O)O MAASVSRAICVQKPGSKCTRDREATSFARRSVAAPRPPHAKAAGVIRSDSGAGRGQHCSPLRAVVDAAPIQTTKKRVFHFGKGKSEGNKTMKELLGGKGANLAEMASIGLSVPPGFTVSTEACQQYQDAGCALPAGLWAEIVDGLQWVEEYMGATLGDPQRPLLLSVRSGAAVSMPGMMDTVLNLGLNDEVAAGLAAKSGERFAYDSFRRFLDMFGNVVMDIPRSLFEEKLEHMKESKGLKNDTDLTASDLKELVGQYKEVYLSAKGEPFPSDPKKQLELAVLAVFNSWESPRAKKYRSINQITGLRGTAVNVQCMVFGNMGNTSGTGVLFTRNPNTGEKKLYGEFLVNAQGEDVVAGIRTPEDLDAMKNLMPQAYDELVENCNILESHYKEMQDIEFTVQENRLWMLQCRTGKRTGKSAVKIAVDMVNEGLVEPRSAIKMVEPGHLDQLLHPQFENPSAYKDQVIATGLPASPGAAVGQVVFTAEDAEAWHSQGKAAILVRAETSPEDVGGMHAAVGILTERGGMTSHAAVVARWWGKCCVSGCSGIRVNDAEKLVTIGSHVLREGEWLSLNGSTGEVILGKQPLSPPALSGDLGTFMAWVDDVRKLKVLANADTPDDALTARNNGAQGIGLCRTEHMFFASDERIKAVRQMIMAPTLELRQQALDRLLTYQRSDFEGIFRAMDGLPVTIRLLDHPSYEFLPEGNIEDIVSELCAETGANQEDALARIEKLSEVNPMLGFRGCRLGISYPELTEMQARAIFEAAIAMTNQGVQVFPEIMVPLVGTPQELGHQVTLIRQVAEKVFANVGKTIGYKVGTMIEIPRAALVADEIAEQAEFFSFGTNDLTQMTFGYSRDDVGKFIPVHLAQGILQHDPFEVLDQRGVGELVKFATERGRKARPNLKVGICGEHGGEPSSVAFFAKAGLDFVSCSPFRVPIARLAAAQVLV train_WT_idx002890 train +catechol Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MAYRFIKWFEELSKNDVPLVGGKGANLGEMTNAGIPVPPGFCVTAEAYKYFVENVKVSKEDVKRILGEKVNKGTISEVLAQAPDEPRPLQDWIMDIISKTDVDDSKMLQENTEAIRTLIKSLDMPSEIAEEIKQAYKELSQRFGQEEVYVAVRSSATAEDLPEASFAGQQETYLDVLGADDVIDKVKRCWASLWTARATFYRAKQGFDHSKVYLSAVVQKMVNSEKSGVMFTANPVTNNRNEIMINASWGLGEAVVSGAVTPDEYIVEKGTWKIKEKVIAKKEVMVIRNPETGRGTVMVKVAEYLGPEWVEKQVLTDEQIIEVAKMGQKIEDHYGWPQDIEWAYDKDDGKLYIVQSRPITTLKEEATAEEAEEVEEAEVILKGLGASPGIGAGRVVVIFDASEIDKVKEGDILVTTMTNPDMVPAMKRAAAIVTDEGGRTSHAAIVSRELGIPCVVGTKEATKKLKTGMYVTVDGTRGLVYKGIVKSLVKKKEEAKAEGGQVVVAGAPLVTGTMVKVNVSMPEVAERAAATGADGVGLLRAEHMILSIGQHPIKFIKEGKEEELVEKLAEGIEKVAAAFYPRPVWYRTLDAPTNEFREMPGGEDEPEERNPMLGWRGIRRGLDQPELLRAEFKAIKKVVEKGYNNIGVMLPLVSHPEQIREAKRIAREVGLEPHKDVAWGVMIEVPAAAIIIEDLIKEGIDFVSFGTNDLTQYTLAIDRDNERVAKLYDETHPAVLKLIKHVIKVCKRYGVETSICGQAGSDPKMARILVRLGIDSISANPDAVQLIRQVVAQEERKLMLEAARKQLFEEEEEEELF train_WT_idx002892 train +guaiacol O=P([O-])([O-])[O-] MAYRFIKWFEELSKNDVPLVGGKGANLGEMTNAGIPVPPGFCVTAEAYKYFVENVKVSKEDVKRILGEKVNKGTISEVLAQAPDEPRPLQDWIMDIISKTDVDDSKMLQENTEAIRTLIKSLDMPSEIAEEIKQAYKELSQRFGQEEVYVAVRSSATAEDLPEASFAGQQETYLDVLGADDVIDKVKRCWASLWTARATFYRAKQGFDHSKVYLSAVVQKMVNSEKSGVMFTANPVTNNRNEIMINASWGLGEAVVSGAVTPDEYIVEKGTWKIKEKVIAKKEVMVIRNPETGRGTVMVKVAEYLGPEWVEKQVLTDEQIIEVAKMGQKIEDHYGWPQDIEWAYDKDDGKLYIVQSRPITTLKEEATAEEAEEVEEAEVILKGLGASPGIGAGRVVVIFDASEIDKVKEGDILVTTMTNPDMVPAMKRAAAIVTDEGGRTSHAAIVSRELGIPCVVGTKEATKKLKTGMYVTVDGTRGLVYKGIVKSLVKKKEEAKAEGGQVVVAGAPLVTGTMVKVNVSMPEVAERAAATGADGVGLLRAEHMILSIGQHPIKFIKEGKEEELVEKLAEGIEKVAAAFYPRPVWYRTLDAPTNEFREMPGGEDEPEERNPMLGWRGIRRGLDQPELLRAEFKAIKKVVEKGYNNIGVMLPLVSHPEQIREAKRIAREVGLEPHKDVAWGVMIEVPAAAIIIEDLIKEGIDFVSFGTNDLTQYTLAIDRDNERVAKLYDETHPAVLKLIKHVIKVCKRYGVETSICGQAGSDPKMARILVRLGIDSISANPDAVQLIRQVVAQEERKLMLEAARKQLFEEEEEEELF train_WT_idx002894 train +2,6-dimethoxyphenol O=S([O-])(O)=S MAAPQLFRALVSAQWVAEALKSPRASQPLKLLDASWYLPKLGRDARREFEERHIPGAAFFDIDRCSDHTSPYDHMLPSATHFADYAGSLGVSAATHVVIYDGSDQGLYSAPRVWWMFRAFGHHSVSLLDGGFRYWLSQNLPISSGKSPSEPAEFCAQLDPSFIKTHEDILENLDARRFQVVDARAAGRFQGTQPEPRDGIEPGHIPGSVNIPFTEFLTSEGLEKSPEEIQRLFQEKKVDLSKPLVATCGSGVTACHVVLGAFLCGKPDVPVYDGSWVEWYMRAQPEHVISQGRGKTL train_WT_idx002896 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=S([O-])(O)=S MKRAFSSQLRSAYPASKSTHFGRVMASSGSEAKANYAPISTNEPVVSVDWLHSNLGDADIKVLDASWYMAHEQRNPIQEYQVAHIPGALFFDLNGIADRKTNLRHMLPSEEAFAAGCSALGIENNDGVVVYDGMGLFSAARVWWMFRVFGHDKVWVLDGGLPKWRASGYDVESSVSNDAILKASAATEAIEKIYQGQTISPITFQTKFRPHLVLALDQVKENIEDKTYQHIDARSKARFDGIAPEPWKGLPSGHIPGSKCVPFPLMFDSSQTLLPAEELKKQFEQEDISLDSPIAASCGTGVTACILALGLYRLGKTNVAIYDGSWTEWATAPNLPIVGSSS train_WT_idx002898 train +2,6-dimethoxyphenol O=C([O-])C(=O)CS MVHQVLYRALVSTKWLAESIRSGKVGPSLRVLDASWYSPGTRQARKEYQERHVPGASFFDIEECRDTTSPYEMMLPSEAHFGDYVGNLGISNDTHVVVYDGDDLGSFYAPRVWWMFRVFGHRTVSVLNGGFRNWLKEGHPVTSEPSRPEPAVFKATLNRSLLKTYEQVLENLQSKRFQLVDSRAQGRYLGTQPEPDAVGLDSGHIRGSVNVPFMNFLTEDGFEKSPEELRAIFQDKKVDLSQPLIATCRKGVTACHIALAAYLCGKPDVAVYDGSWSEWFRRAPPETRVSQGKSGKA train_WT_idx002899 train +2,6-dimethoxyphenol OCCS MAAPQLFRALVSAQWVAEALKSPRASQPLKLLDASWYLPKLGRDARREFEERHIPGAAFFDIDRCSDHTSPYDHMLPSATHFADYAGSLGVSAATHVVIYDGSDQGLYSAPRVWWMFRAFGHHSVSLLDGGFRYWLSQNLPISSGKSPSEPAEFCAQLDPSFIKTHEDILENLDARRFQVVDARAAGRFQGTQPEPRDGIEPGHIPGSVNIPFTEFLTSEGLEKSPEEIQRLFQEKKVDLSKPLVATCGSGVTACHVVLGAFLCGKPDVPVYDGSWVEWYMRAQPEHVISQGRGKTL train_WT_idx002900 train +2,6-dimethoxyphenol O=C([O-])C(=O)CS MAAPQLFRALVSAQWVAEALKSPRASQPLKLLDASWYLPKLGRDARREFEERHIPGAAFFDIDRCSDHTSPYDHMLPSATHFADYAGSLGVSAATHVVIYDGSDQGLYSAPRVWWMFRAFGHHSVSLLDGGFRYWLSQNLPISSGKSPSEPAEFCAQLDPSFIKTHEDILENLDARRFQVVDARAAGRFQGTQPEPRDGIEPGHIPGSVNIPFTEFLTSEGLEKSPEEIQRLFQEKKVDLSKPLVATCGSGVTACHVVLGAFLCGKPDVPVYDGSWVEWYMRAQPEHVISQGRGKTL train_WT_idx002901 train +2,6-dimethoxyphenol O=C([O-])C(=O)CS MASTLFSRTFLAASHRLITPSLPQKIFNPATFLSRSLHSQLGSASTAYKSTTWARRAMASTGVETKAGYSTSSVSTSEPVVSVDWLHANLREPDLKILDASWYMPDEQRNPIQEYQVAHIPRALFFDLDGISDRKTSLPHMLPTEEAFAAGCSALGIDNKDEVVVYDGKGIFSAARVWWMFRVFGHEKVWVLDGGLPRWRASGYDVESSASGDAILKASAASEAIEKIYQGQTVSPITFQTKFQPHLVWTLDQVKNNMEDPTYQHIDARSKARFDGTAPEPRKGIRSGHIPGSKCIPFPQMFDSCNTLLPAEELKKRFDQEDISLDKPIMASCGTGVTACILAMGLHRLGKTDVPIYDGSWTEWATQPDLPIESVESSS train_WT_idx002902 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MKFIIKLFPEITIKSQSVRLRFIKILTGNIRNVLKHYDETLAVVRHWDNIEVRAKDENQRLAIRDALTRIPGIHHILEVEDVPFTDMHDIFEKALVQYRDQLEGKTFCVRVKRRGKHDFSSIDVERYVGGGLNQHIESARVKLTNPDVTVHLEVEDDRLLLIKGRYEGIGGFPIGTQEDVLSLISGGFDSGVSSYMLMRRGCRVHYCFFNLGGAAHEIGVRQVAHYLWNRFGSSHRVRFVAINFEPVVGEILEKIDDGQMGVILKRMMVRAASKVAERYGVQALVTGEALGQVSSQTLTNLRLIDNVSDTLILRPLISYDKEHIINLARQIGTEDFARTMPEYCGVISKSPTVKAVKSKIEAEEEKFDFSILDKVVEEANNVDIREIAQQTEQEVVEVETVNGFGPNDVILDIRSIDEQEDKPLKVEGIDVVSLPFYKLSTKFGDLDQNKTWLLWCERGVMSRLQALYLREQGFNNVKVYRP train_WT_idx002903 train +cu2+ CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C MDGPAEPQIPGLWDTYEDDISEISQKLPGEYFRYKGVPFPVGLYSLESISLAENTQDVRDDDIFIITYPKSGTTWMIEIICLILKEGDPSWIRSVPIWERAPWCETIVGAFSLPDQYSPRLMSSHLPIQIFTKAFFSSKAKVIYMGRNPRDVVVSLYHYSKIAGQLKDPGTPDQFLRDFLKGEVQFGSWFDHIKGWLRMKGKDNFLFITYEELQQDLQGSVERICGFLGRPLGKEALGSVVAHSTFSAMKANTMSNYTLLPPSLLDHRRGAFLRKGVCGDWKNHFTVAQSEAFDRAYRKQMRGMPTFPWDEDPEEDGSPDPEPSPEPEPKPSLEPNTSLEREPRPNSSPSPSPGQASETPHPRPS train_WT_idx002904 train +cu2+ CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C MNSELDYYEKFEEVHGILMYKDFVKYWDNVEAFQARPDDLVIATYPKSGTTWVSEIVYMIYKEGDVEKCKEDVIFNRIPFLECRKENLMNGVKQLDEMNSPRIVKTHLPPELLPASFWEKDCKIIYLCRNAKDVAVSFYYFFLMVAGHPNPGSFPEFVEKFMQGQVPYGSWYKHVKSWWEKGKSPRVLFLFYEDLKEDIRKEVIKLIHFLERKPSEELVDRIIHHTSFQEMKNNPSTNYTTLPDEIMNQKLSPFMRKGITGDWKNHFTVALNEKFDKHYEQQMKESTLKFRTEI train_WT_idx002905 train +cu2+ CC(C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)O MSDDFLWFEGIAFPTMGFRSETLRKVRDEFVIRDEDVIILTYPKSGTNWLAEILCLMHSKGDAKWIQSVPIWERSPWVESEIGYTALSETESPRLFSSHLPIQLFPKSFFSSKAKVIYLMRNPRDVLVSGYFFWKNMKFIKKPKSWEEYFEWFCQGTVLYGSWFDHIHGWMPMREEKNFLLLSYEELKQDTGRTIEKICQFLGKTLEPEELNLILKNSSFQSMKENKMSNYSLLSVDYVVDKAQLLRKGVSGDWKNHFTVAQAEDFDKLFQEKMADLPRELFPWE train_WT_idx002906 train +cu2+ Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O MEDIIKTLPQHTCSFLKHRFTLYKYKDAWNHQEFLEGRILSEQKFKAHPNDVFLASYPKSGTTWLKALAFAIITREKFDDSTSPLLTTMPHDCIPLLEKDLEKIQENQRNSLYTPISTHFHYKSLPESARTSNCKIVYIYRNMKDVIVSYYHFLRQIVKLSVEEAPFEEAFDEFCQGISSCGPYWEHIKGYWKASLEKPEIFLFLKYEDMKKDPVPSVKKLADFIGHPFTPKEEEAGVIEDIVKLCSFEKLSSLEVNKSGMHRPEEAHSIENRLYFRKGKDGDWKNYFTDEMTQKIDKLIDEKLGATGLVLK train_WT_idx002907 train +syringaldazine O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 MEDIIKTLPQHTCSFLKHRFTLYKYKDAWNHQEFLEGRILSEQKFKAHPNDVFLASYPKSGTTWLKALAFAIITREKFDDSTSPLLTTMPHDCIPLLEKDLEKIQENQRNSLYTPISTHFHYKSLPESARTSNCKIVYIYRNMKDVIVSYYHFLRQIVKLSVEEAPFEEAFDEFCQGISSCGPYWEHIKGYWKASLEKPEIFLFLKYEDMKKDPVPSVKKLADFIGHPFTPKEEEAGVIEDIVKLCSFEKLSSLEVNKSGMHRPEEAHSIENRLYFRKGKDGDWKNYFTDEMTQKIDKLIDEKLGATGLVLK train_WT_idx002908 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O MEDIIKTLPQHTCSFLKHRFTLYKYKDAWNHQEFLEGRILSEQKFKAHPNDVFLASYPKSGTTWLKALAFAIITREKFDDSTSPLLTTMPHDCIPLLEKDLEKIQENQRNSLYTPISTHFHYKSLPESARTSNCKIVYIYRNMKDVIVSYYHFLRQIVKLSVEEAPFEEAFDEFCQGISSCGPYWEHIKGYWKASLEKPEIFLFLKYEDMKKDPVPSVKKLADFIGHPFTPKEEEAGVIEDIVKLCSFEKLSSLEVNKSGMHRPEEAHSIENRLYFRKGKDGDWKNYFTDEMTQKIDKLIDEKLGATGLVLK train_WT_idx002910 train +2,6-dimethoxyphenol Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O MNSELDYYEKFEEVHGILMYKDFVKYWDNVEAFQARPDDLVIATYPKSGTTWVSEIVYMIYKEGDVEKCKEDVIFNRIPFLECRKENLMNGVKQLDEMNSPRIVKTHLPPELLPASFWEKDCKIIYLCRNAKDVAVSFYYFFLMVAGHPNPGSFPEFVEKFMQGQVPYGSWYKHVKSWWEKGKSPRVLFLFYEDLKEDIRKEVIKLIHFLERKPSEELVDRIIHHTSFQEMKNNPSTNYTTLPDEIMNQKLSPFMRKGITGDWKNHFTVALNEKFDKHYEQQMKESTLKFRTEI train_WT_idx002911 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O METSMPEYYEVFGEFRGVLMDKRFTKYWEDVEMFLARPDDLVIATYPKSGTTWISEVVYMIYKEGDVEKCKEDAIFNRIPYLECRNEDLINGIKQLKEKESPRIVKTHLPPKLLPASFWEKNCKMIYLCRNAKDVAVSYYYFLLMITSYPNPKSFSEFVEKFMQGQVPYGSWYDHVKAWWEKSKNSRVLFMFYEDMKEDIRREVVKLIEFLERKPSAELVDRIIQHTSFQEMKNNPSTNYTMMPEEMMNQKVSPFMRKGIIGDWKNHFPEALRERFDEHYKQQMKDCTVKFRMEL train_WT_idx002912 train +syringaldazine CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MTERIRNVALRSKVCPAETASELIKHGDVVGTSGFTGAGYPKEVPKALAQRMEAAHDRGEKYQISLITGASTGPQLDGELAKANGVYFRSPFNTDATMRNRINAGETEYFDNHLGQVAGRAVQGNYGKFNIALVEATAITEDGGIVPTSSVGNSQTFLNLAEKVIIEVNEWQNPMLEGIHDIWDGNVSGVPTRDIVPIVRADQRVGGPVLRVNPDKIAAIVRTNDRDRNAPFAAPDETAKAIAGYLLDFFGHEVKQNRLPPSLLPLQSGVGNVANAVLEGLKEGPFENLVGYSEVIQDGMLAMLDSGRMRIASASSFSLSPEAAEEINNRMDFFRSKIILRQQDVSNSPGIIRRLGCIAMNGMIEADIYGNVNSTRVMGSKMMNGIGGSGDFARSSYLSIFLSPSTAKGGKISAIVPMAAHVDHIMQDAQIFVTEQGLADLRGLSPVQRAREIISKCAHPDYRPMLQDYFDRALKNSFGKHTPHLLTEALSWHQRFIDTGTMLPS train_WT_idx002914 train +guaiacol CC(=O)[O-] MTERIRNVALRSKVCPAETASELIKHGDVVGTSGFTGAGYPKEVPKALAQRMEAAHDRGEKYQISLITGASTGPQLDGELAKANGVYFRSPFNTDATMRNRINAGETEYFDNHLGQVAGRAVQGNYGKFNIALVEATAITEDGGIVPTSSVGNSQTFLNLAEKVIIEVNEWQNPMLEGIHDIWDGNVSGVPTRDIVPIVRADQRVGGPVLRVNPDKIAAIVRTNDRDRNAPFAAPDETAKAIAGYLLDFFGHEVKQNRLPPSLLPLQSGVGNVANAVLEGLKEGPFENLVGYSEVIQDGMLAMLDSGRMRIASASSFSLSPEAAEEINNRMDFFRSKIILRQQDVSNSPGIIRRLGCIAMNGMIEADIYGNVNSTRVMGSKMMNGIGGSGDFARSSYLSIFLSPSTAKGGKISAIVPMAAHVDHIMQDAQIFVTEQGLADLRGLSPVQRAREIISKCAHPDYRPMLQDYFDRALKNSFGKHTPHLLTEALSWHQRFIDTGTMLPS train_WT_idx002915 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) CCC(=O)[O-] MTERIRNVALRSKVCPAETASELIKHGDVVGTSGFTGAGYPKEVPKALAQRMEAAHDRGEKYQISLITGASTGPQLDGELAKANGVYFRSPFNTDATMRNRINAGETEYFDNHLGQVAGRAVQGNYGKFNIALVEATAITEDGGIVPTSSVGNSQTFLNLAEKVIIEVNEWQNPMLEGIHDIWDGNVSGVPTRDIVPIVRADQRVGGPVLRVNPDKIAAIVRTNDRDRNAPFAAPDETAKAIAGYLLDFFGHEVKQNRLPPSLLPLQSGVGNVANAVLEGLKEGPFENLVGYSEVIQDGMLAMLDSGRMRIASASSFSLSPEAAEEINNRMDFFRSKIILRQQDVSNSPGIIRRLGCIAMNGMIEADIYGNVNSTRVMGSKMMNGIGGSGDFARSSYLSIFLSPSTAKGGKISAIVPMAAHVDHIMQDAQIFVTEQGLADLRGLSPVQRAREIISKCAHPDYRPMLQDYFDRALKNSFGKHTPHLLTEALSWHQRFIDTGTMLPS train_WT_idx002916 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=C([O-])C[C@H](O)C(=O)[O-] MTERIRNVALRSKVCPAETASELIKHGDVVGTSGFTGAGYPKEVPKALAQRMEAAHDRGEKYQISLITGASTGPQLDGELAKANGVYFRSPFNTDATMRNRINAGETEYFDNHLGQVAGRAVQGNYGKFNIALVEATAITEDGGIVPTSSVGNSQTFLNLAEKVIIEVNEWQNPMLEGIHDIWDGNVSGVPTRDIVPIVRADQRVGGPVLRVNPDKIAAIVRTNDRDRNAPFAAPDETAKAIAGYLLDFFGHEVKQNRLPPSLLPLQSGVGNVANAVLEGLKEGPFENLVGYSEVIQDGMLAMLDSGRMRIASASSFSLSPEAAEEINNRMDFFRSKIILRQQDVSNSPGIIRRLGCIAMNGMIEADIYGNVNSTRVMGSKMMNGIGGSGDFARSSYLSIFLSPSTAKGGKISAIVPMAAHVDHIMQDAQIFVTEQGLADLRGLSPVQRAREIISKCAHPDYRPMLQDYFDRALKNSFGKHTPHLLTEALSWHQRFIDTGTMLPS train_WT_idx002917 train +2,6-dimethoxyphenol O=C([O-])CCC(=O)CC(=O)[O-] MAELLTLREAVERFVNDGDTVALEGFTHLIPTAASHEIIRQGKKDLHLVRMTPDLVYDLLIGAGCARKLTFSWGGNPGVGSLHRLRDAVEKGWPNALEIDEHSHADLANSYVAGASGLPFAVLRAYAGSDLPKVNPNIKFINCPFTGEQLAAVPSVRPDVTVIHAQKADRKGNVLLWGILGVQKEAALAAKRCIVTVEEIVDDLNAPMNSCVLPTWALSAVCHVPGGSHPSYAHGYYERDNRFYQAWDPIARDRETFTAWIDEYIRGTKDFSEFQAKIAEGK train_WT_idx002918 train +syringaldazine O=C([O-])CCC(=O)CC(=O)[O-] MSAYSTNEMMTVAAARRLKNGAVCFVGIGLPSKAANLARLTSSPDVVLIYESGPIGAKPTVLPLSIGDGELAETADTVVPTGEIFRYWLQGGRIDVGFLGAAQVDRFGNINTTVIGDYNKPKVRLPGAGGAPEIAGSAKEVLIILKQSHRTFVDKLAFITSVGHGEGGDHRKQLGLPGKGPVAIITDLCIMEPEAGSNEFIVTSLHPGVTREQVIENTGWAIRFAEQVKETAAPTEVELEALRALEARTAAAHGQQGGEE train_WT_idx002919 train +2,6-dimethoxyphenol CCCCCCCCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1 MQRPVELEVDGLVLRGMEH train_WT_idx002920 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) CC(=O)Oc1ccc([N+](=O)[O-])cc1 MWLRAFILATLSASAAWGHPSSPPVVDTVHGKVLGKFVSLEGFAQPVAIFLGIPFAKPPLGPLRFTPPQPAEPWSFVKNATSYPPMCTQDPKAGQLLSELFTNRKENIPLKLSEDCLYLNIYTPADLTKKNRLPVMVWIHGGGLMVGAASTYDGLALAAHENVVVVTIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALRWVQDNIASFGGNPGSVTIFGESAGGESVSVLVLSPLAKNLFHRAISESGVALTSVLVKKGDVKPLAEQIAITAGCKTTTSAVMVHCLRQKTEEELLETTLKMKFLSLDLQGDPRESQPLLGTVIDGMLLLKTPEELQAERNFHTVPYMVGINKQEFGWLIPMQLMSYPLSEGQLDQKTAMSLLWKSYPLVCIAKELIPEATEKYLGGTDDTVKKKDLFLDLIADVMFGVPSVIVARNHRDAGAPTYMYEFQYRPSFSSDMKPKTVIGDHGDELFSVFGAPFLKEGASEEEIRLSKMVMKFWANFARNGNPNGEGLPHWPEYNQKEGYLQIGANTQAAQKLKDKEVAFWTNLFAKKAVEKPPQTEHIEL train_WT_idx002921 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) CC(C)=CC1C(C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C MWLRAFILATLSASAAWGHPSSPPVVDTVHGKVLGKFVSLEGFAQPVAIFLGIPFAKPPLGPLRFTPPQPAEPWSFVKNATSYPPMCTQDPKAGQLLSELFTNRKENIPLKLSEDCLYLNIYTPADLTKKNRLPVMVWIHGGGLMVGAASTYDGLALAAHENVVVVTIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALRWVQDNIASFGGNPGSVTIFGESAGGESVSVLVLSPLAKNLFHRAISESGVALTSVLVKKGDVKPLAEQIAITAGCKTTTSAVMVHCLRQKTEEELLETTLKMKFLSLDLQGDPRESQPLLGTVIDGMLLLKTPEELQAERNFHTVPYMVGINKQEFGWLIPMQLMSYPLSEGQLDQKTAMSLLWKSYPLVCIAKELIPEATEKYLGGTDDTVKKKDLFLDLIADVMFGVPSVIVARNHRDAGAPTYMYEFQYRPSFSSDMKPKTVIGDHGDELFSVFGAPFLKEGASEEEIRLSKMVMKFWANFARNGNPNGEGLPHWPEYNQKEGYLQIGANTQAAQKLKDKEVAFWTNLFAKKAVEKPPQTEHIEL train_WT_idx002922 train +syringaldazine CC(C)=CC1C(C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C MWLCALALASLAACTAWGHPSAPPVVDTVHGKVLGKFVSLEGFAQPVAVFLGVPFAKPPLGSLRFAPPQPAESWSHVKNTTSYPPMCSQDAVSGHMLSELFTNRKENIPLKFSEDCLYLNIYTPADLTKRGRLPVMVWIHGGGLMVGGASTYDGLALSAHENVVVVTIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALRWVQDNIANFGGDPGSVTIFGESAGGQSVSILLLSPLTKNLFHRAISESGVALLSSLFRKNTKSLAEKIAIEAGCKTTTSAVMVHCLRQKTEEELMEVTLKMKFMALDLVGDPKENTAFLTTVIDGVLLPKAPAEILAEKKYNMLPYMVGINQQEFGWIIPMQMLGYPLSEGKLDQKTATELLWKSYPIVNVSKELTPVATEKYLGGTDDPVKKKDLFLDMLADLLFGVPSVNVARHHRDAGAPTYMYEYRYRPSFSSDMRPKTVIGDHGDEIFSVLGAPFLKEGATEEEIKLSKMVMKYWANFARNGNPNGEGLPQWPAYDYKEGYLQIGATTQAAQKLKDKEVAFWTELWAKEAARPRETEHIEL train_WT_idx002923 train +l-dopa COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1 MWLRAFILATLSASAAWGHPSSPPVVDTVHGKVLGKFVSLEGFAQPVAIFLGIPFAKPPLGPLRFTPPQPAEPWSFVKNATSYPPMCTQDPKAGQLLSELFTNRKENIPLKLSEDCLYLNIYTPADLTKKNRLPVMVWIHGGGLMVGAASTYDGLALAAHENVVVVTIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALRWVQDNIASFGGNPGSVTIFGESAGGESVSVLVLSPLAKNLFHRAISESGVALTSVLVKKGDVKPLAEQIAITAGCKTTTSAVMVHCLRQKTEEELLETTLKMKFLSLDLQGDPRESQPLLGTVIDGMLLLKTPEELQAERNFHTVPYMVGINKQEFGWLIPMQLMSYPLSEGQLDQKTAMSLLWKSYPLVCIAKELIPEATEKYLGGTDDTVKKKDLFLDLIADVMFGVPSVIVARNHRDAGAPTYMYEFQYRPSFSSDMKPKTVIGDHGDELFSVFGAPFLKEGASEEEIRLSKMVMKFWANFARNGNPNGEGLPHWPEYNQKEGYLQIGANTQAAQKLKDKEVAFWTNLFAKKAVEKPPQTEHIEL train_WT_idx002924 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) COC(=O)[C@@H](c1ccccc1)[C@@H]1CCCCN1 MWLRAFILATLSASAAWGHPSSPPVVDTVHGKVLGKFVSLEGFAQPVAIFLGIPFAKPPLGPLRFTPPQPAEPWSFVKNATSYPPMCTQDPKAGQLLSELFTNRKENIPLKLSEDCLYLNIYTPADLTKKNRLPVMVWIHGGGLMVGAASTYDGLALAAHENVVVVTIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALRWVQDNIASFGGNPGSVTIFGESAGGESVSVLVLSPLAKNLFHRAISESGVALTSVLVKKGDVKPLAEQIAITAGCKTTTSAVMVHCLRQKTEEELLETTLKMKFLSLDLQGDPRESQPLLGTVIDGMLLLKTPEELQAERNFHTVPYMVGINKQEFGWLIPMQLMSYPLSEGQLDQKTAMSLLWKSYPLVCIAKELIPEATEKYLGGTDDTVKKKDLFLDLIADVMFGVPSVIVARNHRDAGAPTYMYEFQYRPSFSSDMKPKTVIGDHGDELFSVFGAPFLKEGASEEEIRLSKMVMKFWANFARNGNPNGEGLPHWPEYNQKEGYLQIGANTQAAQKLKDKEVAFWTNLFAKKAVEKPPQTEHIEL train_WT_idx002925 train +2,6-dimethoxyphenol CC(=O)Oc1ccc([N+](=O)[O-])cc1 MNNIWWQTKGQGNVHLVLLHGWGLNAEVWRCIDEELSSHFTLHLVDLPGFGRSRGFGALSLADMAEAVLQQAPDKAIWLGWSLGGLVASQIALTHPERVQALVTVASSPCFSARDEWPGIKPDVLAGFQQQLSDDFQRTVERFLALQTMGTETARQDARALKKTVLALPMPEVDVLNGGLEILKTVDLRQPLQNVSMPFLRLYGYLDGLVPRKVVPMLDKLWPHSESYIFAKAAHAPFISHPAEFCHLLVALKQRV train_WT_idx002926 train +cu2+ CCC(=O)Oc1ccc([N+](=O)[O-])cc1 MNNIWWQTKGQGNVHLVLLHGWGLNAEVWRCIDEELSSHFTLHLVDLPGFGRSRGFGALSLADMAEAVLQQAPDKAIWLGWSLGGLVASQIALTHPERVQALVTVASSPCFSARDEWPGIKPDVLAGFQQQLSDDFQRTVERFLALQTMGTETARQDARALKKTVLALPMPEVDVLNGGLEILKTVDLRQPLQNVSMPFLRLYGYLDGLVPRKVVPMLDKLWPHSESYIFAKAAHAPFISHPAEFCHLLVALKQRV train_WT_idx002927 train +cu2+ CCCC(=O)Oc1ccc([N+](=O)[O-])cc1 MNNIWWQTKGQGNVHLVLLHGWGLNAEVWRCIDEELSSHFTLHLVDLPGFGRSRGFGALSLADMAEAVLQQAPDKAIWLGWSLGGLVASQIALTHPERVQALVTVASSPCFSARDEWPGIKPDVLAGFQQQLSDDFQRTVERFLALQTMGTETARQDARALKKTVLALPMPEVDVLNGGLEILKTVDLRQPLQNVSMPFLRLYGYLDGLVPRKVVPMLDKLWPHSESYIFAKAAHAPFISHPAEFCHLLVALKQRV train_WT_idx002928 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1 MWLLPLVLTSLASSATWAGQPASPPVVDTAQGRVLGKYVSLEGLAQPVAVFLGVPFAKPPLGSLRFAPPQPAEPWSFVKNTTSYPPMCCQDPVVEQMTSDLFTNGKERLTLEFSEDCLYLNIYTPADLTKRGRLPVMVWIHGGGLVLGGAPMYDGVVLAAHENVVVVAIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALHWVQENIANFGGDPGSVTIFGESAGGESVSVLVLSPLAKNLFHRAISESGVALTVALVRKDMKAAAKQIAVLAGCKTTTSAVFVHCLRQKSEDELLDLTLKMKFLTLDFHGDQRESHPFLPTVVDGVLLPKMPEEILAEKDFNTVPYIVGINKQEFGWLLPTMMGFPLSEGKLDQKTATSLLWKSYPIANIPEELTPVATDKYLGGTDDPVKKKDLFLDLMGDVVFGVPSVTVARQHRDAGAPTYMYEFQYRPSFSSDKKPKTVIGDHGDEIFSVFGFPLLKGDAPEEEVSLSKTVMKFWANFARSGNPNGEGLPHWPMYDQEEGYLQIGVNTQAAKRLKGEEVAFWNDLLSKEAAKKPPKIKHAEL train_WT_idx002931 train +2,6-dimethoxyphenol CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC MWLRAFILATLSASAAWGHPSSPPVVDTVHGKVLGKFVSLEGFAQPVAIFLGIPFAKPPLGPLRFTPPQPAEPWSFVKNATSYPPMCTQDPKAGQLLSELFTNRKENIPLKLSEDCLYLNIYTPADLTKKNRLPVMVWIHGGGLMVGAASTYDGLALAAHENVVVVTIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALRWVQDNIASFGGNPGSVTIFGESAGGESVSVLVLSPLAKNLFHRAISESGVALTSVLVKKGDVKPLAEQIAITAGCKTTTSAVMVHCLRQKTEEELLETTLKMKFLSLDLQGDPRESQPLLGTVIDGMLLLKTPEELQAERNFHTVPYMVGINKQEFGWLIPMQLMSYPLSEGQLDQKTAMSLLWKSYPLVCIAKELIPEATEKYLGGTDDTVKKKDLFLDLIADVMFGVPSVIVARNHRDAGAPTYMYEFQYRPSFSSDMKPKTVIGDHGDELFSVFGAPFLKEGASEEEIRLSKMVMKFWANFARNGNPNGEGLPHWPEYNQKEGYLQIGANTQAAQKLKDKEVAFWTNLFAKKAVEKPPQTEHIEL train_WT_idx002932 train +cu2+ CCCCCCC(=O)Oc1ccc2c(C)cc(=O)oc2c1 MSNDHLETTGSSDPNTNLLKYLPIVLNPDRTITRPIQIPSTAASPDPTSSSPVLTKDLALNPLHNTFVRLFLPRHALYNSAKLPLVVYFHGGGFILFSAASTIFHDFCCEMAVHAGVVIASVDYRLAPEHRLPAAYDDAMEALQWIKDSRDEWLTNFADFSNCFIMGESAGGNIAYHAGLRAAAVADELLPLKIKGLVLDEPGFGGSKRTGSELRLANDSRLPTFVLDLIWELSLPMGADRDHEYCNPTAESEPLYSFDKIRSLGWRVMVVGCHGDPMIDRQMELAERLEKKGVDVVAQFDVGGYHAVKLEDPEKAKQFFVILKKFVVDSCTTKL train_WT_idx002934 train +2,6-dimethoxyphenol CCCCCCCCCCCC(=O)Oc1ccc2c(C)cc(=O)oc2c1 MSNDHLETTGSSDPNTNLLKYLPIVLNPDRTITRPIQIPSTAASPDPTSSSPVLTKDLALNPLHNTFVRLFLPRHALYNSAKLPLVVYFHGGGFILFSAASTIFHDFCCEMAVHAGVVIASVDYRLAPEHRLPAAYDDAMEALQWIKDSRDEWLTNFADFSNCFIMGESAGGNIAYHAGLRAAAVADELLPLKIKGLVLDEPGFGGSKRTGSELRLANDSRLPTFVLDLIWELSLPMGADRDHEYCNPTAESEPLYSFDKIRSLGWRVMVVGCHGDPMIDRQMELAERLEKKGVDVVAQFDVGGYHAVKLEDPEKAKQFFVILKKFVVDSCTTKL train_WT_idx002935 train +catechol CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC MWLRAFILATLSASAAW train_WT_idx002937 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC PLTPCPVQTPRLGKALIHCWTDPGQPLGEQQRVRRQRTETSEPTMRLHRLRARLSAVACGLLLLLVRGQGQDSASPIRTTHTGQVLGSLVHVKGANAGVQTFLGIPFAKPPLGPLRFAPPEPPESWSGVRDGTTHPAMCLQDLTAVESEFLSQFNMTFPSDSMSEDCLYLSIYTPAHSHEGSNLPVMVWIHGGALVFGMASLYDGSMLAALENVVVVIIQYRLGVLGFFSTGDKHATGNWGYLDQVAALRWVQQNIAHFGGNPDRVTIFGESAGGTSVSSLVVSPISQGLFHGAIMESGVALLPGLIASSADVISTVVANLSACDQVDSEALVGCLRGKSKEEILAINKPFKMIPGVVDGVFLPRHPQELLASADFQPVPSIVGVNNNEFGWLIPKVMRIYDTQKEMDREASQAALQKMLTLLMLPPTFGDLLREEYIGDNGDPQTLQAQFQEMMADSMFVIPALQVAHFQCSRAPVYFYEFQHQPSWLKNIRPPHMKADHVKFTEEEEQLSRKMMKYWANFARNGNPNGEGLPHWPLFDQEEQYLQLNLQPAVGRALKAHRLQFWKKALPQKIQELEEPEERHTEL train_WT_idx002938 train +2,6-dimethoxyphenol CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC MERAVRVESGVLVGVVCLLLACPATATGPEVAQPEVDTTLGRVRGRQVGVKGTDRLVNVFLGIPFAQPPLGPDRFSAPHPAQPWEGVRDASTAPPMCLQDVESMNSSRFVLNGKQQIFSVSEDCLVLNVYSPAEVPAGSGRPVMVWVHGGALITGAATSYDGSALAAYGDVVVVTVQYRLGVLGFFSTGDEHAPGNQGFLDVVAALRWVQENIAPFGGDLNCVTVFGGSAGGSIISGLVLSPVAAGLFHRAITQSGVITTPGIIDSHPWPLAQKIANTLACSSSSPAEMVQCLQQKEGEELVLSKKLKNTIYPLTVDGTVFPKSPKELLKEKPFHSVPFLMGVNNHEFSWLIPRGWGLLDTMEQMSREDMLAISTPVLTSLDVPPEMMPTVIDEYLGSNSDAQAKCQAFQEFMGDVFINVPTVSFSRYLRDSGSPVFFYEFQHRPSSFAKIKPAWVKADHGAEGAFVFGGPFLMDESSRLAFPEATEEEKQLSLTMMAQWTHFARTGDPNSKALPPWPQFNQAEQYLEINPVPRAGQKFREAWMQFWSETLPSKIQQWHQKQKNRKAQEDL train_WT_idx002939 train +guaiacol CCc1ccc(OC(O)=NN2CCCCC2)c2cc3c(nc12)-c1cc2c(c(=O)n1C3)COC(=O)[C@]2(O)CC MERAVRVESGVLVGVVCLLLACPATATGPEVAQPEVDTTLGRVRGRQVGVKGTDRLVNVFLGIPFAQPPLGPDRFSAPHPAQPWEGVRDASTAPPMCLQDVESMNSSRFVLNGKQQIFSVSEDCLVLNVYSPAEVPAGSGRPVMVWVHGGALITGAATSYDGSALAAYGDVVVVTVQYRLGVLGFFSTGDEHAPGNQGFLDVVAALRWVQENIAPFGGDLNCVTVFGGSAGGSIISGLVLSPVAAGLFHRAITQSGVITTPGIIDSHPWPLAQKIANTLACSSSSPAEMVQCLQQKEGEELVLSKKLKNTIYPLTVDGTVFPKSPKELLKEKPFHSVPFLMGVNNHEFSWLIPRGWGLLDTMEQMSREDMLAISTPVLTSLDVPPEMMPTVIDEYLGSNSDAQAKCQAFQEFMGDVFINVPTVSFSRYLRDSGSPVFFYEFQHRPSSFAKIKPAWVKADHGAEGAFVFGGPFLMDESSRLAFPEATEEEKQLSLTMMAQWTHFARTGDPNSKALPPWPQFNQAEQYLEINPVPRAGQKFREAWMQFWSETLPSKIQQWHQKQKNRKAQEDL train_WT_idx002940 train +i- CCC(=O)OCC(COC(=O)CC)OC(=O)CC MWLLPLVLTSLASSATWAGQPASPPVVDTAQGRVLGKYVSLEGLAQPVAVFLGVPFAKPPLGSLRFAPPQPAEPWSFVKNTTSYPPMCCQDPVVEQMTSDLFTNGKERLTLEFSEDCLYLNIYTPADLTKRGRLPVMVWIHGGGLVLGGAPMYDGVVLAAHENVVVVAIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALHWVQENIANFGGDPGSVTIFGESAGGESVSVLVLSPLAKNLFHRAISESGVALTVALVRKDMKAAAKQIAVLAGCKTTTSAVFVHCLRQKSEDELLDLTLKMKFLTLDFHGDQRESHPFLPTVVDGVLLPKMPEEILAEKDFNTVPYIVGINKQEFGWLLPTMMGFPLSEGKLDQKTATSLLWKSYPIANIPEELTPVATDKYLGGTDDPVKKKDLFLDLMGDVVFGVPSVTVARQHRDAGAPTYMYEFQYRPSFSSDKKPKTVIGDHGDEIFSVFGFPLLKGDAPEEEVSLSKTVMKFWANFARSGNPNGEGLPHWPMYDQEEGYLQIGVNTQAAKRLKGEEVAFWNDLLSKEAAKKPPKIKHAEL train_WT_idx002941 train +i- CCC(=O)OCC(COC(=O)CC)OC(=O)CC MLHLVCLALLCHVARGLPTQASHNAQPVINLGYARYQGVRLEAGVDEFLGMRYASPPIGDLRFRAPQDPPANQTLQSATEYGPICIGLDEEESPGDISEDCLFINVFKPSTATSQSKLPVWLFIQGGGYAENSNANYNGTQVIQASDDVIVFVTFNYRVGALGFLASEKVRQNGDLNAGLLDQRKALRWVKQYIEQFGGDPDHIVIHGVSAGAGSVAYHLSAYGGKDEGLFIGAIVESSFWPTQRTVSEMEFQFERFVNDTGCSSARDSLECLREQDIATIQKGNTGSPFPGGSSSPLPDWYFLPVTDGSLVPDELYNAFDAGNFIKVPVLVGDDTDEGSNFAYNASSSADVSRFFKNNYPNLTSQQLNEINQVYPRGKLLPRHAAYFGASSAAYGDATFTCPGNHVASSAARYLPNSVWNYRVNIIDESNIAGGIGVPHTFELPAIFGAGSTGTLSSDSSYLTYNAAIIPVTMHYFISFVQTLNPNTYRYATAPEWNTWGNGQRLRLQTNDTAMEAVPESSLQDCAFWKSLTVPMEV train_WT_idx002942 train +guaiacol CCC(=O)OCC(COC(=O)CC)OC(=O)CC MVLKQRANYLGFLIVFFTAFLVEAVPIKRQSNSTVDSLPPLIPSRTSAPSSSPSTTDPEAPAMSRNGPLPSDVETKYGMALNATSYPDSVVQAMSIDGGIRAATSQEINELTYYTTLSANSYCRTVIPGATWDCIHCDATEDLKIIKTWSTLIYDTNAMVARGDSEKTIYIVFRGSSSIRNWIADLTFVPVSYPPVSGTKVHKGFLDSYGEVQNELVATVLDQFKQYPSYKVAVTGHSLGGATALLCALDLYQREEGLSSSNLFLYTQGQPRVGDPAFANYVVSTGIPYRRTVNERDIVPHLPPAAFGFLHAGEEYWITDNSPETVQVCTSDLETSDCSNSIVPFTSVLDHLSYFGINTGLCT train_WT_idx002943 train +1,2,3-trihydroxybenzene CCC(=O)OCC(COC(=O)CC)OC(=O)CC MRSSLVLFFVSAWTALASPIRREVSQDLFNQFNLFAQYSAAAYCGKNNDAPAGTNITCTGNACPEVEKADATFLYSFEDSGVGDVTGFLALDNTNKLIVLSFRGSRSIENWIGNLNFDLKEINDICSGCRGHDGFTSSWRSVADTLRQKVEDAVREHPDYRVVFTGHSLGGALATVAGADLRGNGYDIDVFSYGAPRVGNRAFAEFLTVQTGGTLYRITHTNDIVPRLPPREFGYSHSSPEYWIKSGTLVPVTRNDIVKIEGIDATGGNNQPNIPDIPAHLWYFGLIGTCL train_WT_idx002944 train +cu2+ CCC(=O)OCC(COC(=O)CC)OC(=O)CC AEVCYSHLGCFSDEKPWAGTSQRPIKSLPSDPKKINTRFLLYTNENQNSYQLITATDIATIKASNFNLNRKTRFIIHGFTDSGENSWLSDMCKNMFQVEKVNCICVDWKGGSKAQYSQASQNIRVVGAEVAYLVQVLSTSLNYAPENVHIIGHSLGAHTAGEAGKRLNGLVGRITGLDPAEPYFQDTPEEVRLDPSDAKFVDVIHTDISPILPSLGFGMSQKVGHMDFFPNGGKDMPGCKTGISCNHHRSIEYYHSSILNPEGFLGYPCASYDEFQESGCFPCPAKGCPKMGHFADQYPGKTNAVEQTFFLNTGASDNFTRWRYKVTVTLSGEKDPSGNINVALLGKNGNSAQYQVFKGTLKPDASYTNSIDVELNVGTIQKVTFLWKRSGISVSKPKMGASRITVQSGKDGTKYNFCSSDIVQENVEQTLSPC train_WT_idx002945 train +2,6-dimethoxyphenol C=COC(=O)CC MWLLPLVLTSLASSATWAGQPASPPVVDTAQGRVLGKYVSLEGLAQPVAVFLGVPFAKPPLGSLRFAPPQPAEPWSFVKNTTSYPPMCCQDPVVEQMTSDLFTNGKERLTLEFSEDCLYLNIYTPADLTKRGRLPVMVWIHGGGLVLGGAPMYDGVVLAAHENVVVVAIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALHWVQENIANFGGDPGSVTIFGESAGGESVSVLVLSPLAKNLFHRAISESGVALTVALVRKDMKAAAKQIAVLAGCKTTTSAVFVHCLRQKSEDELLDLTLKMKFLTLDFHGDQRESHPFLPTVVDGVLLPKMPEEILAEKDFNTVPYIVGINKQEFGWLLPTMMGFPLSEGKLDQKTATSLLWKSYPIANIPEELTPVATDKYLGGTDDPVKKKDLFLDLMGDVVFGVPSVTVARQHRDAGAPTYMYEFQYRPSFSSDKKPKTVIGDHGDEIFSVFGFPLLKGDAPEEEVSLSKTVMKFWANFARSGNPNGEGLPHWPMYDQEEGYLQIGVNTQAAKRLKGEEVAFWNDLLSKEAAKKPPKIKHAEL train_WT_idx002946 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) C=COC(=O)CC MPLDPVIQQVLDQLNRMPAPDYKHLSAQQFRSQQSLFPPVKKEPVAEVREFDMDLPGRTLKVRMYRPEGVEPPYPALVYYHGGGWVVGDLETHDPVCRVLAKDGRAVVFSVDYRLAPEHKFPAAVEDAYDALQWIAERAADFHLDPARIAVGGDSAGGNLAAVTSILAKERGGPALAFQLLIYPSTGYDPAHPPASIEENAEGYLLTGGMMLWFRDQYLNSLEELTHPWFSPVLYPDLSGLPPAYIATAQYDPLRDVGKLYAEALNKAGVKVEIENFEDLIHGFAQFYSLSPGATKALVRIAEKLRDALA train_WT_idx002947 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) C=COC(=O)CC MLDMPIDPVYYQLAEYFDSLPKFDQFSSAREYREAINRIYEERNRQLSQHERVERVEDRTIKGRNGDIRVRVYQQKPDSPVLVYYHGGGFVICSIESHDALCRRIARLSNSTVVSVDYRLAPEHKFPAAVYDCYDATKWVAENAEELRIDPSKIFVGGDSAGGNLAAAVSIMARDSGEDFIKHQILIYPVVNFVAPTPSLLEFGEGLWILDQKIMSWFSEQYFSREEDKFNPLASVIFADLENLPPALIITAEYDPLRDEGEVFGQMLRRAGVEASIVRYRGVLHGFINYYPVLKAARDAINQIAALLVFD train_WT_idx002948 train +2,6-dimethoxyphenol C=COC(=O)CC MVLKQRANYLGFLIVFFTAFLVEAVPIKRQSNSTVDSLPPLIPSRTSAPSSSPSTTDPEAPAMSRNGPLPSDVETKYGMALNATSYPDSVVQAMSIDGGIRAATSQEINELTYYTTLSANSYCRTVIPGATWDCIHCDATEDLKIIKTWSTLIYDTNAMVARGDSEKTIYIVFRGSSSIRNWIADLTFVPVSYPPVSGTKVHKGFLDSYGEVQNELVATVLDQFKQYPSYKVAVTGHSLGGATALLCALDLYQREEGLSSSNLFLYTQGQPRVGDPAFANYVVSTGIPYRRTVNERDIVPHLPPAAFGFLHAGEEYWITDNSPETVQVCTSDLETSDCSNSIVPFTSVLDHLSYFGINTGLCT train_WT_idx002949 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) C=COC(=O)CCC MWLLPLVLTSLASSATWAGQPASPPVVDTAQGRVLGKYVSLEGLAQPVAVFLGVPFAKPPLGSLRFAPPQPAEPWSFVKNTTSYPPMCCQDPVVEQMTSDLFTNGKERLTLEFSEDCLYLNIYTPADLTKRGRLPVMVWIHGGGLVLGGAPMYDGVVLAAHENVVVVAIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALHWVQENIANFGGDPGSVTIFGESAGGESVSVLVLSPLAKNLFHRAISESGVALTVALVRKDMKAAAKQIAVLAGCKTTTSAVFVHCLRQKSEDELLDLTLKMKFLTLDFHGDQRESHPFLPTVVDGVLLPKMPEEILAEKDFNTVPYIVGINKQEFGWLLPTMMGFPLSEGKLDQKTATSLLWKSYPIANIPEELTPVATDKYLGGTDDPVKKKDLFLDLMGDVVFGVPSVTVARQHRDAGAPTYMYEFQYRPSFSSDKKPKTVIGDHGDEIFSVFGFPLLKGDAPEEEVSLSKTVMKFWANFARSGNPNGEGLPHWPMYDQEEGYLQIGVNTQAAKRLKGEEVAFWNDLLSKEAAKKPPKIKHAEL train_WT_idx002950 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) C=COC(=O)CCC MLHLVCLALLCHVARGLPTQASHNAQPVINLGYARYQGVRLEAGVDEFLGMRYASPPIGDLRFRAPQDPPANQTLQSATEYGPICIGLDEEESPGDISEDCLFINVFKPSTATSQSKLPVWLFIQGGGYAENSNANYNGTQVIQASDDVIVFVTFNYRVGALGFLASEKVRQNGDLNAGLLDQRKALRWVKQYIEQFGGDPDHIVIHGVSAGAGSVAYHLSAYGGKDEGLFIGAIVESSFWPTQRTVSEMEFQFERFVNDTGCSSARDSLECLREQDIATIQKGNTGSPFPGGSSSPLPDWYFLPVTDGSLVPDELYNAFDAGNFIKVPVLVGDDTDEGSNFAYNASSSADVSRFFKNNYPNLTSQQLNEINQVYPRGKLLPRHAAYFGASSAAYGDATFTCPGNHVASSAARYLPNSVWNYRVNIIDESNIAGGIGVPHTFELPAIFGAGSTGTLSSDSSYLTYNAAIIPVTMHYFISFVQTLNPNTYRYATAPEWNTWGNGQRLRLQTNDTAMEAVPESSLQDCAFWKSLTVPMEV train_WT_idx002951 train +syringaldazine C=COC(=O)CCCCCCCCCCC MLPLWTLSLLLGAVAGKEVCYERLGCFSDDSPWSGITERPLHILPWSPKDVNTRFLLYTNENPNNFQEVAADSSSISGSNFKTNRKTRFIIHGFIDKGEENWLANVCKNLFKVESVNCICVDWKGGSRTGYTQASQNIRIVGAEVAYFVEFLQSAFGYSPSNVHVIGHSLGAHAAGEAGRRTNGTIGRITGLDPAEPCFQGTPELVRLDPSDAKFVDVIHTDGAPIVPNLGFGMSQVVGHLDFFPNGGVEMPGCKKNILSQIVDIDGIWEGTRDFAACNHLRSYKYYTDSIVNPDGFAGFPCASYNVFTANKCFPCPSGGCPQMGHYADRYPGKTNDVGQKFYLDTGDASNFARWRYKVSVTLSGKKVTGHILVSLFGNKGNSKQYEIFKGTLKPDSTHSNEFDSDVDVGDLQMVKFIWYNNVINPTLPRVGASKIIVETNVGKQFNFCSPETVREEVLLTLTPC train_WT_idx002952 train +syringaldazine C=COC(=O)CCCCCCCCCCC MRSSLVLFFVSAWTALASPIRREVSQDLFNQFNLFAQYSAAAYCGKNNDAPAGTNITCTGNACPEVEKADATFLYSFEDSGVGDVTGFLALDNTNKLIVLSFRGSRSIENWIGNLNFDLKEINDICSGCRGHDGFTSSWRSVADTLRQKVEDAVREHPDYRVVFTGHSLGGALATVAGADLRGNGYDIDVFSYGAPRVGNRAFAEFLTVQTGGTLYRITHTNDIVPRLPPREFGYSHSSPEYWIKSGTLVPVTRNDIVKIEGIDATGGNNQPNIPDIPAHLWYFGLIGTCL train_WT_idx002953 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) C=COC(=O)CCCCCCCCCCC MAKKDEHLRKPEWLKIKLNTNENYTGLKKLMRENNLHTVCEEAKCPNIHECWAVRRTATFMILGSVCTRACRFCAVKTGLPTELDLQEPERVADSVALMNLKHAVITAVARDDQKDGGAGIFAETVRAIRRKSPFTTIEVLPSDMGGNYDNLKTLMDTRPDILNHNIETVRRLTPRVRARATYDRSLEFLRRAKEMQPDIPTKSSIMIGLGETKEEIIEVMDDLLANNVDIMAIGQYLQPTKKHLKVQKYYHPDEFAELKEIAMQKGFSHCEAGPLVRSSYHADEQVNEASKKRQAQA train_WT_idx002954 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) CCCC(=O)Oc1ccc([N+](=O)[O-])cc1 MRSSLVLFFVSAWTALASPIRREVSQDLFNQFNLFAQYSAAAYCGKNNDAPAGTNITCTGNACPEVEKADATFLYSFEDSGVGDVTGFLALDNTNKLIVLSFRGSRSIENWIGNLNFDLKEINDICSGCRGHDGFTSSWRSVADTLRQKVEDAVREHPDYRVVFTGHSLGGALATVAGADLRGNGYDIDVFSYGAPRVGNRAFAEFLTVQTGGTLYRITHTNDIVPRLPPREFGYSHSSPEYWIKSGTLVPVTRNDIVKIEGIDATGGNNQPNIPDIPAHLWYFGLIGTCL train_WT_idx002955 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) CC(=O)Oc1ccc([N+](=O)[O-])cc1 MSEEVSKNLSETLFVKHKQAKETSALTQYMPTSQSLLDEIKEKNGFSWYRNLRRLQWVWQGVDPIEQEQVLARIASSKHSRTDEQWLDTVMGYHSGNWAYEWTRLGMEHQKRAGEMTNEAASEALFSASLCYSIAGYPHLKSDNLAIQAQVLANSAYLEAAKKSKYIIKQLEIPFEKGKITAHLHLTNTDKPHPVVIVSAGLDSLQTDMWRLFRDHLAKHDIAMLTVDMPSVGYSSKYPLTEDYSRLHQAVLNELFSIPYVDHHRVGLIGFRFGGNAMVRLSFLEQEKIKACVILGAPIHDIFASPQKLQQMPKMYLDVLASRLGKSVVDIYSLSGQMAAWSLKVQGFLSSRKTKVPILAMSLEGDPVSPYSDNQMVAFFSTYGKAKKISSKTITQGYEQSLDLAIKWLEDELLR train_WT_idx002957 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) CCCC(=O)Oc1ccc([N+](=O)[O-])cc1 MIRMALKPLVAACLLASLSTAPQAAPSPYSTLVVFGDSLSDAGQFPDPAGPAGSTSRFTNRVGPTYQNGSGEIFGPTAPMLLGNQLGIAPGDLAASTSPVNAQQGIADGNNWAVGGYRTDQIYDSITAANGSLIERDNTLLRSRDGYLVDRARQGLGADPNALYYITGGGNDFLQGRILNDVQAQQAAGRLVDSVQALQQAGARYIVVWLLPDLGLTPATFGGPLQPFASQLSGTFNAELTAQLSQAGANVIPLNIPLLLKEGMANPASFGLAADQNLIGTCFSGNGCTMNPTYGINGSTPDPSKLLFNDSVHPTITGQRLIADYTYSLLSAPWELTLLPEMAHGTLRAYQDELRSQWQADWENWQNVGQWRGFVGGGGQRLDFDSQDSAASGDGNGYNLTLGGSYRIDEAWRAGVAAGFYRQKLEAGAKDSDYRMNSYMASAFVQYQENRWWADAALTGGYLDYDDLKRKFALGGGERSEKGDTNGHLWAFSARLGYDIAQQADSPWHLSPFVSADYARVEVDGYSEKGASATALDYDDQKRSSKRLGAGLQGKYAFGSDTQLFAEYAHEREYEDDTQDLTMSLNSLPGNRFTLEGYTPQDHLNRVSLGFSQKLAPELSLRGGYNWRKGEDDTQQSVSLALSLDF train_WT_idx002958 train +guaiacol CCCC(=O)Oc1ccc([N+](=O)[O-])cc1 MRKAPLLRFTLASLALACSQALAGPSPYSTLIVFGDSLADAGQFPDLVGGTPGARFTNRDADGNFAPVSPMILGGRLGVAPGDLNPSTSVGIQPDGNNWAVGGYTTQQILDSITTTSETVIPPGNPNAGLVLRERPGYLANGLRADPNALYYLTGGGNDFLQGLVNSPADAVAAGARLAASAQALQQGGARYIMVWLLPDLGQTPNFSGTPQQNPLSLLSAAFNQSLISQLGQIDAQIIPLNIPLLLSEALASPSQFGLASDQNLVGTCYSGDSCVENPVYGINGTTPDPTKLLFNDSVHPTIAGQQLIADYAYSILAAPWELTLLPEMAHASLRAHQDELRNQWQTPWQAVGQWQAFVASGAQDLDFDGQHSAASGDGRGYNLTVGGSYRLNDAWRLGLAGGANRQKLEAGEQDSDYKLNSYMASAFAQYRQDRWWADAALTAGHLDYSDLKRTFALGVNDRSEKGDTDGEAWAMSGRLGYNLAADTSNWQLAPFISADYARVKVDGYDEKSGRSTALGFDDQERTSRRLGVGLLGSVQVLPSTRLFAEVAQEHEFEDDEQDVTMHLTSLPANDFTLTGYTPHSDLTRASLGVSHELVAGVHLRGNYNWRKSDELTQQGISVGVSVDF train_WT_idx002959 train +cu2+ O=C(OCc1ccccc1)C1OC(O)[C@@H](O)C(O)[C@@H]1O MKSTVASALLVLAGTAVQAQSGPWQQCGGIGWQGPFTCVSGHTCQVLNDWYHQCVPGGGPSPPPTSPPPTTPPPTSPPPTSPPPTSPPPTSPPPTSPPPTSPPPTSPPPTSPPPTSPPPTSPPPSSGSCPSTPGGLGSGNQRLPDPFTFHNGNTVTSAADFQCRQREVSSLIQQYELGQFPAPPQSVTSSYSGNTLSITVSDQGRSISFSVSISGGSGSKSPAIIAYGAPSIPVPNGVATIRFNNDDIAAQQSGSSRGQGKFYNLYGSGHSAGAMTAWAWGVARIIDALEKTPAAGIDPTRVGVTGCSRNGKGAMVAGALEPRIALTIPQESGSGGSACWRISNWQGQQGQNVQTPAQIITENVWLGPVFNNHANNVNALPFDHHQLAGLIAPRALYVIENSDMEWLGWTATYGCMAAARTQWEALGALDNFGFSQVGGNQHCSFNSGKQSAELNAFINKFLLQSGGGTTSILRTERNHGSFNLAEWTPWNVPNLR train_WT_idx002960 train +2,6-dimethoxyphenol CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1 MESQVRGGTRWKRFAVVMVPSVAATAAIGVALAQGALAASFSVSGQSFKVTAQELNGTGFSQYGAIDQGYTLSGEKTAHPVAVSVFDTARIQKMCQSVVTPNIPLLGSVSLTLTAGDSADPEKQVNAKNLYIDVEDLGADAEFTNIDIGVAGKDISQGPGMKAGEVQKKQANPYGFAQQAEKAKLTDVKQTAWATTAGTFKLPGLKMKLQTGTHECY train_WT_idx002963 train +syringaldazine CCCCCCCCCCCCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1 MESQVRGGTRWKRFAVVMVPSVAATAAIGVALAQGALAASFSVSGQSFKVTAQELNGTGFSQYGAIDQGYTLSGEKTAHPVAVSVFDTARIQKMCQSVVTPNIPLLGSVSLTLTAGDSADPEKQVNAKNLYIDVEDLGADAEFTNIDIGVAGKDISQGPGMKAGEVQKKQANPYGFAQQAEKAKLTDVKQTAWATTAGTFKLPGLKMKLQTGTHECY train_WT_idx002964 train +cu2+ CCCCCCCCCCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1 MESQVRGGTRWKRFAVVMVPSVAATAAIGVALAQGALAASFSVSGQSFKVTAQELNGTGFSQYGAIDQGYTLSGEKTAHPVAVSVFDTARIQKMCQSVVTPNIPLLGSVSLTLTAGDSADPEKQVNAKNLYIDVEDLGADAEFTNIDIGVAGKDISQGPGMKAGEVQKKQANPYGFAQQAEKAKLTDVKQTAWATTAGTFKLPGLKMKLQTGTHECY train_WT_idx002965 train +syringaldazine O=C(O)Cc1ccccc1 MAKLIALTLLGMGLALFRNHQSSYQTRLNALREVQPVELPNCNLVKGIETGSEDLEILPNGLAFISSGLKYPGIKSFNPNSPGKILLMDLNEEDPTVLELGITGSKFDVSSFNPHGISTFTDEDNAMYLLVVNHPDAKSTVELFKFQEEEKSLLHLKTIRHKLLPNLNDIVAVGPEHFYGTNDHYFLDPYLQSWEMYLGLAWSYVVYYSPSEVRVVAEGFDFANGINISPDGKYVYIAELLAHKIHVYEKHANWTLTPLKSLDFNTLVDNISVDPETGDLWVGCHPNGMKIFFYDSENPPASEVLRIQNILTEEPKVTQVYAENGTVLQGSTVASVYKGKLLIGTVFHKALYCEL train_WT_idx002967 train +cu2+ O=C1CCCCO1 MAKLIALTLLGMGLALFRNHQSSYQTRLNALREVQPVELPNCNLVKGIETGSEDLEILPNGLAFISSGLKYPGIKSFNPNSPGKILLMDLNEEDPTVLELGITGSKFDVSSFNPHGISTFTDEDNAMYLLVVNHPDAKSTVELFKFQEEEKSLLHLKTIRHKLLPNLNDIVAVGPEHFYGTNDHYFLDPYLQSWEMYLGLAWSYVVYYSPSEVRVVAEGFDFANGINISPDGKYVYIAELLAHKIHVYEKHANWTLTPLKSLDFNTLVDNISVDPETGDLWVGCHPNGMKIFFYDSENPPASEVLRIQNILTEEPKVTQVYAENGTVLQGSTVASVYKGKLLIGTVFHKALYCEL train_WT_idx002968 train +catechol CCCCCC1CCC(=O)O1 MAKLIALTLLGMGLALFRNHQSSYQTRLNALREVQPVELPNCNLVKGIETGSEDLEILPNGLAFISSGLKYPGIKSFNPNSPGKILLMDLNEEDPTVLELGITGSKFDVSSFNPHGISTFTDEDNAMYLLVVNHPDAKSTVELFKFQEEEKSLLHLKTIRHKLLPNLNDIVAVGPEHFYGTNDHYFLDPYLQSWEMYLGLAWSYVVYYSPSEVRVVAEGFDFANGINISPDGKYVYIAELLAHKIHVYEKHANWTLTPLKSLDFNTLVDNISVDPETGDLWVGCHPNGMKIFFYDSENPPASEVLRIQNILTEEPKVTQVYAENGTVLQGSTVASVYKGKLLIGTVFHKALYCEL train_WT_idx002969 train +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) CCC1CCC(=O)O1 MAKLIALTLLGMGLALFRNHQSSYQTRLNALREVQPVELPNCNLVKGIETGSEDLEILPNGLAFISSGLKYPGIKSFNPNSPGKILLMDLNEEDPTVLELGITGSKFDVSSFNPHGISTFTDEDNAMYLLVVNHPDAKSTVELFKFQEEEKSLLHLKTIRHKLLPNLNDIVAVGPEHFYGTNDHYFLDPYLQSWEMYLGLAWSYVVYYSPSEVRVVAEGFDFANGINISPDGKYVYIAELLAHKIHVYEKHANWTLTPLKSLDFNTLVDNISVDPETGDLWVGCHPNGMKIFFYDSENPPASEVLRIQNILTEEPKVTQVYAENGTVLQGSTVASVYKGKLLIGTVFHKALYCEL train_WT_idx002970 train +cu2+ CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC MVSFISISQGVSLCLLVSSMMLGSSAVPVSGKSGSSNTAVSASDNAALPPLISSRCAPPSNKGSKSDLQAEPYNMQKNTEWYESHGGNLTSIGKRDDNLVGGMTLDLPSDAPPISLSSSTNSASDGGKVVAATTAQIQEFTKYAGIAATAYCRSVVPGNKWDCVQCQKWVPDGKIITTFTSLLSDTNGYVLRSDKQKTIYLVFRGTNSFRSAITDIVFNFSDYKPVKGAKVHAGFLSSYEQVVNDYFPVVQEQLTAHPTYKVIVTGHSLGGAQALLAGMDLYQREPRLSPKNLSIFTVGGPRVGNPTFAYYVESTGIPFQRTVHKRDIVPHVPPQSFGFLHPGVESWIKSGTSNVQICTSEIETKDCSNSIVPFTSILDHLSYFDINEGSCL train_WT_idx002972 train +syringaldazine CC(=O)Oc1ccc([N+](=O)[O-])cc1 MAKEILVAYGVDIDAVAGWLGSYGGEDSPDDISRGLFAGEVGIPRLLKLFKKYHLPATWFSPGHSIETFSEQMKMIVDAGHEVGAHGYSHENPIAMTAKQEEDVLLKSVELIKDLTGKAPTGYVAPWWEFSNITNELLLKHGFKYDHSLMHNDFTPYYVRVGDSWSKIDYSLEAKDWMKPLIRGVETDLVEIPANWYLDDLPPMMFIKKSPNSFGFVSPHDIGQMWIDQFDWVYREMDYAVFSMTIHPDVSARPQVLLMHEKIIEHINKHEGVRWVTFNEIADDFLKRNPRKK train_WT_idx002974 train +menadione CC(=O)Oc1ccc([N+](=O)[O-])cc1 MKEGKHFVLVHGACHGGWSWYKLKPLLEAAGHKVTALDLAASGTDLRKIEELRTLYDYTLPLMELMESLSADEKVILVGHSLGGMNLGLAMEKYPQKIYAAVFLAAFMPDSVHNSSFVLEQYNERTPAENWLDTQFLPYGSPEEPLTSMFFGPKFLAHKLYQLCSPEDLALASSLVRPSSLFMEDLSKAKYFTDERFGSVKRVYIVCTEDKGIPEEFQRWQIDNIGVTEAIEIKGADHMAMLCEPQKLCASLLEIAHKYN train_WT_idx002975 train +menadione CC(=O)SCC[N+](C)(C)C MRPPQCLLHTPSLASPLLLLLLWLLGGGVGAEGREDAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPGGTGGNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLSDTPEALINAGDFHGLQVLVGVVKDEGSYFLVYGAPGFSKDNESLISRAEFLAGVRVGVPQVSDLAAEAVVLHYTDWLHPEDPARLREALSDVVGDHNVVCPVAQLAGRLAAQGARVYAYVFEHRASTLSWPLWMGVPHGYEIEFIFGIPLDPSRNYTAEEKIFAQRLMRYWANFARTGDPNEPRDPKAPQWPPYTAGAQQYVSLDLRPLEVRRGLRAQACAFWNRFLPKLLSATDTLDEAERQWKAEFHRWSSYMVHWKNQFDHYSKQDRCSDL train_WT_idx002976 train +5-(aziridin-1-yl)-2,4-dinitrobenzamide CCCSC(C)=O MRPPQCLLHTPSLASPLLLLLLWLLGGGVGAEGREDAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPGGTGGNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLSDTPEALINAGDFHGLQVLVGVVKDEGSYFLVYGAPGFSKDNESLISRAEFLAGVRVGVPQVSDLAAEAVVLHYTDWLHPEDPARLREALSDVVGDHNVVCPVAQLAGRLAAQGARVYAYVFEHRASTLSWPLWMGVPHGYEIEFIFGIPLDPSRNYTAEEKIFAQRLMRYWANFARTGDPNEPRDPKAPQWPPYTAGAQQYVSLDLRPLEVRRGLRAQACAFWNRFLPKLLSATDTLDEAERQWKAEFHRWSSYMVHWKNQFDHYSKQDRCSDL train_WT_idx002978 train +1-(beta-d-ribofuranosyl)-1,4-dihydronicotinamide CC[N+](C)(CC)CCCn1c2cc(=N)ccc-2c2ccc([NH3+])cc2c1-c1ccccc1 MRPPQCLLHTPSLASPLLLLLLWLLGGGVGAEGREDAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPGGTGGNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLSDTPEALINAGDFHGLQVLVGVVKDEGSYFLVYGAPGFSKDNESLISRAEFLAGVRVGVPQVSDLAAEAVVLHYTDWLHPEDPARLREALSDVVGDHNVVCPVAQLAGRLAAQGARVYAYVFEHRASTLSWPLWMGVPHGYEIEFIFGIPLDPSRNYTAEEKIFAQRLMRYWANFARTGDPNEPRDPKAPQWPPYTAGAQQYVSLDLRPLEVRRGLRAQACAFWNRFLPKLLSATDTLDEAERQWKAEFHRWSSYMVHWKNQFDHYSKQDRCSDL train_WT_idx002979 train +h2o2 CCC(=O)SCC[N+](C)(C)C MRPPQCLLHTPSLASPLLLLLLWLLGGGVGAEGREDAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPGGTGGNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLSDTPEALINAGDFHGLQVLVGVVKDEGSYFLVYGAPGFSKDNESLISRAEFLAGVRVGVPQVSDLAAEAVVLHYTDWLHPEDPARLREALSDVVGDHNVVCPVAQLAGRLAAQGARVYAYVFEHRASTLSWPLWMGVPHGYEIEFIFGIPLDPSRNYTAEEKIFAQRLMRYWANFARTGDPNEPRDPKAPQWPPYTAGAQQYVSLDLRPLEVRRGLRAQACAFWNRFLPKLLSATDTLDEAERQWKAEFHRWSSYMVHWKNQFDHYSKQDRCSDL train_WT_idx002980 train +h2o2 CC(=O)SCC[N+](C)(C)C MRPPWYPLHTPSLAFPLLFLLLSLLGGGARAEGREDPQLLVRVRGGQLRGIRLKAPGGPVSAFLGIPFAEPPVGSRRFMPPEPKRPWSGVLDATTFQNVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPASPTPVLIWIYGGGFYSGAASLDVYDGRFLAQVEGAVLVSMNYRVGTFGFLALPGSREAPGNVGLLDQRLALQWVQENIAAFGGDPMSVTLFGESAGAASVGMHILSLPSRSLFHRAVLQSGTPNGPWATVSAGEARRRATLLARLVGCPPGGAGGNDTELIACLRTRPAQDLVDHEWHVLPQESIFRFSFVPVVDGDFLSDTPEALINTGDFQDLQVLVGVVKDEGSYFLVYGVPGFSKDNESLISRAQFLAGVRIGVPQASDLAAEAVVLHYTDWLHPEDPTHLRDAMSAVVGDHNVVCPVAQLAGRLAAQGARVYAYIFEHRASTLTWPLWMGVPHGYEIEFIFGLPLDPSLNYTTEERIFAQRLMKYWTNFARTGDPNDPRDSKSPQWPPYTTAAQQYVSLNLKPLEVRRGLRAQTCAFWNRFLPKLLSATDTLDEAERQWKAEFHRWSSYMVHWKNQFDHYSKQERCSDL train_WT_idx002981 train +h2o2 COC(=O)/C=C/c1ccc(O)c(OC)c1 MMLTSAILLLTLGVQLSHADDSSRENFSNRCDQLAKEIHIPNVTVNFVEYVANGTNVTLADNPPSCGQSNQVVLADLCRVAMEVTTSNQSQITLEAWFPENYTGRFLSTGNGGLAGCIQYVDMAYASSMGFATVGANGGHNGTSGESFYHNPDIVEDLSWRSVHTGVVVGKELTKKFYHEGFHKSYYLGCSTGGRQGFKAVQEFVHDFDGVVAGCPAFNFVNLNSWSGHFYPITGNSSADTFLTTAQWTLVQQSVMEQCDSLDGAVDGVIEAIDQCHPVFEQLICRPGQNASECLTGKQVNTAQLVLSPIYGTKGEFLYPRMQPGVENVDMYITYNGDPFAYSTDWYKYVVFSDPNWDPATLNAQDYEIALAQNPSNIQTFEGDLSAFRDAGAKVLTYHGTADPIITGETSKVYYRHVAETMNAAPEELDEFYRYFRIGGMSHCGGGTGATAIGNVLSAQWSNDPDANVLMAMVRWVEEGVAPEYIRGASLGSGPGAKVEYTRRHCKYPTRNVYVGPGNWTDENAWKCIL train_WT_idx002982 train +h2o2 CCCC(=O)Oc1ccc([N+](=O)[O-])cc1 MPPHAARPGPAQNRRGRAMAVITPRRERSSLLSRALRFTAAAATALVTAVSLAAPAHAANPYERGPNPTDALLEARSGPFSVSEERASRFGADGFGGGTIYYPRENNTYGAVAISPGYTGTQASVAWLGERIASHGFVVITIDTNTTLDQPDSRARQLNAALDYMINDASSAVRSRIDSSRLAVMGHSMGGGGTLRLASQRPDLKAAIPLTPWHLNKNWSSVRVPTLIIGADLDTIAPVLTHARPFYNSLPTSISKAYLELDGATHFAPNIPNKIIGKYSVAWLKRFVDNDTRYTQFLCPGPRDGLFGEVEEYRSTCPF train_WT_idx002983 train +nadh CCCC(=O)Oc1ccc([N+](=O)[O-])cc1 MAVMTPRRERSSLLSRALQVTAAAATALVTAVSLAAPAHAANPYERGPNPTDALLEASSGPFSVSEENVSRLSASGFGGGTIYYPRENNTYGAVAISPGYTGTEASIAWLGERIASHGFVVITIDTITTLDQPDSRAEQLNAALNHMINRASSTVRSRIDSSRLAVMGHSMGGGGTLRLASQRPDLKAAIPLTPWHLNKNWSSVTVPTLIIGADLDTIAPVATHAKPFYNSLPSSISKAYLELDGATHFAPNIPNKIIGKYSVAWLKRFVDNDTRYTQFLCPGPRDGLFGEVEEYRSTCPF train_WT_idx002984 train +nadh CC(=O)Oc1ccc([N+](=O)[O-])cc1 MSVTTPRRETSLLSRALRATAAAATAVVATVALAAPAQAANPYERGPNPTESMLEARSGPFSVSEERASRFGADGFGGGTIYYPRENNTYGAIAISPGYTGTQSSIAWLGERIASHGFVVIAIDTNTTLDQPDSRARQLNAALDYMLTDASSAVRNRIDASRLAVMGHSMGGGGTLRLASQRPDLKAAIPLTPWHLNKSWRDITVPTLIIGAEYDTIASVTLHSKPFYNSIPSPTDKAYLELDGASHFAPNITNKTIGMYSVAWLKRFVDEDTRYTQFLCPGPRTGLLSDVEEYRSTCPF train_WT_idx002985 train +nadh CC(=O)Oc1ccc([N+](=O)[O-])cc1 MANPYERGPNPTDALLEASSGPFSVSEENVSRLSASGFGGGTIYYPRENNTYGAVAISPGYTGTEASIAWLGERIASHGFVVITIDTITTLDQPDSRAEQLNAALNHMINRASSTVRSRIDSSRLAVMGHSMGGGGTLRLASQRPDLKAAIPLTPWHLNKNWSSVTVPTLIIGADLDTIAPVATHAKPFYNSLPSSISKAYLELDGATHFAPNIPNKIIGKYSVAWLKRFVDNDTRYTQFLCPGPRDGLFGEVEEYRSTCPF train_WT_idx002986 train +nadh CCCC(=O)Oc1ccc([N+](=O)[O-])cc1 MANPYERGPNPTDALLEARSGPFSVSEERASRFGADGFGGGTIYYPRENNTYGAVAISPGYTGTQASVAWLGERIASHGFVVITIDTNTTLDQPDSRARQLNAALDYMINDASSAVRSRIDSSRLAVMGHSMGGGGTLRLASQRPDLKAAIPLTPWHLNKNWSSVRVPTLIIGADLDTIAPVLTHARPFYNSLPTSISKAYLELDGATHFAPNIPNKIIGKYSVAWLKRFVDNDTRYTQFLCPGPRDGLFGEVEEYRSTCPF train_WT_idx002987 train +nadh CCC(=O)SCC[N+](C)(C)C MHSKVTIICIRFLFWFLLLCMLIGKSHTEDDIIIATKNGKVRGMNLTVFGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKWSDIWNATKYANSCCQNIDQSFPGFHGSEMWNPNTDLSEDCLYLNVWIPAPKPKNATVLIWIYGGGFQTGTSSLHVYDGKFLARVERVIVVSMNYRVGALGFLALPGNPEAPGNMGLFDQQLALQWVQKNIAAFGGNPKSVTLFGESAGAASVSLHLLSPGSHSLFTRAILQSGSFNAPWAVTSLYEARNRTLNLAKLTGCSRENETEIIKCLRNKDPQEILLNEAFVVPYGTPLSVNFGPTVDGDFLTDMPDILLELGQFKKTQILVGVNKDEGTAFLVYGAPGFSKDNNSIITRKEFQEGLKIFFPGVSEFGKESILFHYTDWVDDQRPENYREALGDVVGDYNFICPALEFTKKFSEWGNNAFFYYFEHRSSKLPWPEWMGVMHGYEIEFVFGLPLERRDNYTKAEEILSRSIVKRWANFAKYGNPNETQNNSTSWPVFKSTEQKYLTLNTESTRIMTKLRAQQCRFWTSFFPKVLEMTGNIDEAEWEWKAGFHRWNNYMMDWKNQFNDYTSKKESCVGL train_WT_idx002988 train +nadh CCCC(=O)SCC[N+](C)(C)C MHSKVTIICIRFLFWFLLLCMLIGKSHTEDDIIIATKNGKVRGMNLTVFGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKWSDIWNATKYANSCCQNIDQSFPGFHGSEMWNPNTDLSEDCLYLNVWIPAPKPKNATVLIWIYGGGFQTGTSSLHVYDGKFLARVERVIVVSMNYRVGALGFLALPGNPEAPGNMGLFDQQLALQWVQKNIAAFGGNPKSVTLFGESAGAASVSLHLLSPGSHSLFTRAILQSGSFNAPWAVTSLYEARNRTLNLAKLTGCSRENETEIIKCLRNKDPQEILLNEAFVVPYGTPLSVNFGPTVDGDFLTDMPDILLELGQFKKTQILVGVNKDEGTAFLVYGAPGFSKDNNSIITRKEFQEGLKIFFPGVSEFGKESILFHYTDWVDDQRPENYREALGDVVGDYNFICPALEFTKKFSEWGNNAFFYYFEHRSSKLPWPEWMGVMHGYEIEFVFGLPLERRDNYTKAEEILSRSIVKRWANFAKYGNPNETQNNSTSWPVFKSTEQKYLTLNTESTRIMTKLRAQQCRFWTSFFPKVLEMTGNIDEAEWEWKAGFHRWNNYMMDWKNQFNDYTSKKESCVGL train_WT_idx002989 train +2-methyl-5-hydroxy-1,4-naphthoquinone CCCC(=O)CC(O)=N[C@H]1CCOC1=O MTVKKLYFVPAGRCMLDHSSVNSTLTPGELLDLPVWCYLLETEEGPILVDTGMPESAVNNEGLFNGTFVEGQVLPKMTEEDRIVNILKRVGYEPEDLLYIISSHLHFDHAGGNGAFINTPIIVQRAEYEAAQHSEEYLKECILPNLNYKIIEGDYEVVPGVQLLHTPGHTPGHQSLLIETEKSGPVLLTIDASYTKENFENEVPFAGFDSELALSSIKRLKEVVMKEKPIVFFGHDIEQERGCKVFPEYI train_WT_idx002990 train +1,4-naphthoquinone CCCCCC(O)=N[C@H]1CCOC1=O MTVKKLYFVPAGRCMLDHSSVNSTLTPGELLDLPVWCYLLETEEGPILVDTGMPESAVNNEGLFNGTFVEGQVLPKMTEEDRIVNILKRVGYEPEDLLYIISSHLHFDHAGGNGAFINTPIIVQRAEYEAAQHSEEYLKECILPNLNYKIIEGDYEVVPGVQLLHTPGHTPGHQSLLIETEKSGPVLLTIDASYTKENFENEVPFAGFDSELALSSIKRLKEVVMKEKPIVFFGHDIEQERGCKVFPEYI train_WT_idx002991 train +2,5-dimethyl-1,4-benzoquinone CC(O)CC(O)=N[C@H]1CCOC1=O MTVKKLYFVPAGRCMLDHSSVNSTLTPGELLDLPVWCYLLETEEGPILVDTGMPESAVNNEGLFNGTFVEGQVLPKMTEEDRIVNILKRVGYEPEDLLYIISSHLHFDHAGGNGAFINTPIIVQRAEYEAAQHSEEYLKECILPNLNYKIIEGDYEVVPGVQLLHTPGHTPGHQSLLIETEKSGPVLLTIDASYTKENFENEVPFAGFDSELALSSIKRLKEVVMKEKPIVFFGHDIEQERGCKVFPEYI train_WT_idx002992 train +2,3-dichloro-1,4-naphthoquinone CCCCCCCC(O)=N[C@H]1CCOC1=O MTVKKLYFVPAGRCMLDHSSVNSTLTPGELLDLPVWCYLLETEEGPILVDTGMPESAVNNEGLFNGTFVEGQVLPKMTEEDRIVNILKRVGYEPEDLLYIISSHLHFDHAGGNGAFINTPIIVQRAEYEAAQHSEEYLKECILPNLNYKIIEGDYEVVPGVQLLHTPGHTPGHQSLLIETEKSGPVLLTIDASYTKENFENEVPFAGFDSELALSSIKRLKEVVMKEKPIVFFGHDIEQERGCKVFPEYI train_WT_idx002993 train +hexacyanoferrate(iii) CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)OCc1cccc(Oc2ccccc2)c1 MTVTDIILIHGALNRGACYDAVVPLLEARGYRVHAPDLTGHTPGDGGHLSVVDMEHYTRPVADILARAEGQSILLGHSLGGASISWLAQHHPDKVAGLIYLTAVLTAPGITPETFVLPGEPNRGTPHALDLIQPVDEGRGLQADFSRLERLREVFMGDYPGEGMPPAEQFIQTQSTVPFGTPNPMEGRALEIPRLYIEALDDVVIPIAVQRQMQKEFPGPVAVVSLPASHAPYYSMPERLAEAIADFADAPAEYRQTATKAGPDRPAGADGGRADRADLP train_WT_idx002994 train +2-hydroxy-1,4-naphthoquinone CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C MTVTDIILIHGALNRGACYDAVVPLLEARGYRVHAPDLTGHTPGDGGHLSVVDMEHYTRPVADILARAEGQSILLGHSLGGASISWLAQHHPDKVAGLIYLTAVLTAPGITPETFVLPGEPNRGTPHALDLIQPVDEGRGLQADFSRLERLREVFMGDYPGEGMPPAEQFIQTQSTVPFGTPNPMEGRALEIPRLYIEALDDVVIPIAVQRQMQKEFPGPVAVVSLPASHAPYYSMPERLAEAIADFADAPAEYRQTATKAGPDRPAGADGGRADRADLP train_WT_idx002995 train +br- CC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1 MTVTDIILIHGALNRGACYDAVVPLLEARGYRVHAPDLTGHTPGDGGHLSVVDMEHYTRPVADILARAEGQSILLGHSLGGASISWLAQHHPDKVAGLIYLTAVLTAPGITPETFVLPGEPNRGTPHALDLIQPVDEGRGLQADFSRLERLREVFMGDYPGEGMPPAEQFIQTQSTVPFGTPNPMEGRALEIPRLYIEALDDVVIPIAVQRQMQKEFPGPVAVVSLPASHAPYYSMPERLAEAIADFADAPAEYRQTATKAGPDRPAGADGGRADRADLP train_WT_idx002996 train +h2o2 Cc1c(COC(=O)[C@@H]2[C@H](/C=C(\Cl)C(F)(F)F)C2(C)C)cccc1-c1ccccc1 MTVTDIILIHGALNRGACYDAVVPLLEARGYRVHAPDLTGHTPGDGGHLSVVDMEHYTRPVADILARAEGQSILLGHSLGGASISWLAQHHPDKVAGLIYLTAVLTAPGITPETFVLPGEPNRGTPHALDLIQPVDEGRGLQADFSRLERLREVFMGDYPGEGMPPAEQFIQTQSTVPFGTPNPMEGRALEIPRLYIEALDDVVIPIAVQRQMQKEFPGPVAVVSLPASHAPYYSMPERLAEAIADFADAPAEYRQTATKAGPDRPAGADGGRADRADLP train_WT_idx002997 train +mn2+ CC(=O)Oc1ccc([N+](=O)[O-])cc1 MTVTDIILIHGALNRGACYDAVVPLLEARGYRVHAPDLTGHTPGDGGHLSVVDMEHYTRPVADILARAEGQSILLGHSLGGASISWLAQHHPDKVAGLIYLTAVLTAPGITPETFVLPGEPNRGTPHALDLIQPVDEGRGLQADFSRLERLREVFMGDYPGEGMPPAEQFIQTQSTVPFGTPNPMEGRALEIPRLYIEALDDVVIPIAVQRQMQKEFPGPVAVVSLPASHAPYYSMPERLAEAIADFADAPAEYRQTATKAGPDRPAGADGGRADRADLP train_WT_idx002998 train +h2o2 [Zn+2] MVTLIVATTADPASINPAAALLAMPGWTAGPILPPDIKSFSNKQTRVIQHDRSIVKEDDLDLRWEEATGEVVDEVIFLSRHTAVSNRPALTVHPIGVLHLKDGESPPQGGKPGWAALPSTRIGPWFRLLKKMAEAHGLVPEFEITLEATHHGPITNKPTMFLEIGSTEEYWKRQDAAQVMALLMWEGLGLGGSEEVGKWKSETGKRKVLLGIGGGHYAPRHMDIALKDDIWVGHLLSGYSLPMEDPTQTKTTPGENYIGGNWRQSIKAAFEATKASFPGGEILAHLDHKSFKGWQKKAITEFLAEESINVGKPNDFT train_WT_idx002999 train +h2o2 N[C@@H](CCC(O)=N[C@@H](CSC=O)C(O)=NCC(=O)O)C(=O)O MELIEKHVSFGGWQNMYRHYSQSLKCEMNVGVYLPPKAANEKLPVLYWLSGLTCNEQNFITKSGMQRYAAEHNIIVVAPDTSPRGSHVADADRYDLGQGAGFYLNATQAPWNEHYKMYDYIRNELPDLVMHHFPATAKKSISGHSMGGLGALVLALRNPDEYVSVSAFSPIVSPSQVPWGQQAFAAYLAENKDAWLDYDPVSLISQGQRVAEIMVDQGLSDDFYAEQLRTPNLEKICQEMNIKTLIRYHEGYDHSYYFVSSFIGEHIAYHANKLNMR train_WT_idx003000 train +h2o2 C[C@@H](O)C(=O)SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O MEMLEEHRCFEGWQQRWRHDSSTLNCPMTFSIFLPPPRDHTPPPVLYWLSGLTCNDENFTTKAGAQRVAAELGIVLVMPDTSPRGEKVANDDGYDLGQGAGFYLNATQPPWATHYRMYDYLRDELPALVQSQFNVSDRCAISGHSMGGHGALIMALKNPGKYTSVSAFAPIVNPCSVPWGIKAFSSYLGEDKNAWLEWDSCALMYASNAQDAIPTLIDQGDNDQFLADQLQPAVLAEAARQKAWPMTLRIQPGYDHSYYFIASFIEDHLRFHAQYLLK train_WT_idx003002 train +2,6-dimethoxyphenol N[C@@H](CCC(O)=N[C@@H](CSC=O)C(O)=NCC(=O)O)C(=O)O MEMLEEHRCFEGWQQRWRHDSSTLNCPMTFSIFLPPPRDHTPPPVLYWLSGLTCNDENFTTKAGAQRVAAELGIVLVMPDTSPRGEKVANDDGYDLGQGAGFYLNATQPPWATHYRMYDYLRDELPALVQSQFNVSDRCAISGHSMGGHGALIMALKNPGKYTSVSAFAPIVNPCSVPWGIKAFSSYLGEDKNAWLEWDSCALMYASNAQDAIPTLIDQGDNDQFLADQLQPAVLAEAARQKAWPMTLRIQPGYDHSYYFIASFIEDHLRFHAQYLLK train_WT_idx003003 train +2,6-dimethoxyphenol CCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1 MEMLEEHRCFEGWQQRWRHDSSTLNCPMTFSIFLPPPRDHTPPPVLYWLSGLTCNDENFTTKAGAQRVAAELGIVLVMPDTSPRGEKVANDDGYDLGQGAGFYLNATQPPWATHYRMYDYLRDELPALVQSQFNVSDRCAISGHSMGGHGALIMALKNPGKYTSVSAFAPIVNPCSVPWGIKAFSSYLGEDKNAWLEWDSCALMYASNAQDAIPTLIDQGDNDQFLADQLQPAVLAEAARQKAWPMTLRIQPGYDHSYYFIASFIEDHLRFHAQYLLK train_WT_idx003004 train +reactive black 5 CCCCCC/C=C\CCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MIRRCFQVAARLGHHRGLLEAPRILPRLNPASAFGSSTDSMFSRFLPEKTDLKDYALPNASWCSDMLSLYQEFLEKTKSSGWIKLPSFKSNRDHIRGLKLPSGLAVSSDKGDCRIFTRCIQVEGQGFEYVIFFQPTQKKSVCLFQPGSYLEGPPGFAHGGSLAAMMDETFSKTAFLAGEGLFTLSLNIRFKNLIPVDSLVVMDVELDKIEDQKLYMSCIAHSRDQQTVYAKSSGVFLQLQLEEESPQ train_WT_idx003005 train +h2o2 CCCCCCCCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MIRRCFQVAARLGHHRGLLEAPRILPRLNPASAFGSSTDSMFSRFLPEKTDLKDYALPNASWCSDMLSLYQEFLEKTKSSGWIKLPSFKSNRDHIRGLKLPSGLAVSSDKGDCRIFTRCIQVEGQGFEYVIFFQPTQKKSVCLFQPGSYLEGPPGFAHGGSLAAMMDETFSKTAFLAGEGLFTLSLNIRFKNLIPVDSLVVMDVELDKIEDQKLYMSCIAHSRDQQTVYAKSSGVFLQLQLEEESPQ train_WT_idx003006 train +h2o2 CCCCC/C=C\C/C=C\CCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MIRRCFQVAARLGHHRGLLEAPRILPRLNPASAFGSSTDSMFSRFLPEKTDLKDYALPNASWCSDMLSLYQEFLEKTKSSGWIKLPSFKSNRDHIRGLKLPSGLAVSSDKGDCRIFTRCIQVEGQGFEYVIFFQPTQKKSVCLFQPGSYLEGPPGFAHGGSLAAMMDETFSKTAFLAGEGLFTLSLNIRFKNLIPVDSLVVMDVELDKIEDQKLYMSCIAHSRDQQTVYAKSSGVFLQLQLEEESPQ train_WT_idx003007 train +reactive black 5 CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MIRRCFQVAARLGHHRGLLEAPRILPRLNPASAFGSSTDSMFSRFLPEKTDLKDYALPNASWCSDMLSLYQEFLEKTKSSGWIKLPSFKSNRDHIRGLKLPSGLAVSSDKGDCRIFTRCIQVEGQGFEYVIFFQPTQKKSVCLFQPGSYLEGPPGFAHGGSLAAMMDETFSKTAFLAGEGLFTLSLNIRFKNLIPVDSLVVMDVELDKIEDQKLYMSCIAHSRDQQTVYAKSSGVFLQLQLEEESPQ train_WT_idx003008 train +prostamide h2 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])O)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)Cc1cccc([O-])c1 MTSMTQSLREVIKAMTKARNFERVLGKITLVSAAPGKVICEMKVEEEHTNAIGTLHGGLTATLVDNISTMALLCTERGAPGVSVDMNITYMSPAKLGEDIVITAHVLKQGKTLAFTSVDLTNKATGKLIAQGRHTKHLGN train_WT_idx003010 train +t-butylhydroperoxide CCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MTSMTQSLREVIKAMTKARNFERVLGKITLVSAAPGKVICEMKVEEEHTNAIGTLHGGLTATLVDNISTMALLCTERGAPGVSVDMNITYMSPAKLGEDIVITAHVLKQGKTLAFTSVDLTNKATGKLIAQGRHTKHLGN train_WT_idx003011 train +cumene hydroperoxide C/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MTSMTQSLREVIKAMTKARNFERVLGKITLVSAAPGKVICEMKVEEEHTNAIGTLHGGLTATLVDNISTMALLCTERGAPGVSVDMNITYMSPAKLGEDIVITAHVLKQGKTLAFTSVDLTNKATGKLIAQGRHTKHLGN train_WT_idx003012 train +cumene hydroperoxide CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MTSMTQSLREVIKAMTKARNFERVLGKITLVSAAPGKVICEMKVEEEHTNAIGTLHGGLTATLVDNISTMALLCTERGAPGVSVDMNITYMSPAKLGEDIVITAHVLKQGKTLAFTSVDLTNKATGKLIAQGRHTKHLGN train_WT_idx003013 train +nadh CCCCCCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MTSMTQSLREVIKAMTKARNFERVLGKITLVSAAPGKVICEMKVEEEHTNAIGTLHGGLTATLVDNISTMALLCTERGAPGVSVDMNITYMSPAKLGEDIVITAHVLKQGKTLAFTSVDLTNKATGKLIAQGRHTKHLGN train_WT_idx003015 train +h2o2 CCCCCC/C=C\CCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MTSMTQSLREVIKAMTKARNFERVLGKITLVSAAPGKVICEMKVEEEHTNAIGTLHGGLTATLVDNISTMALLCTERGAPGVSVDMNITYMSPAKLGEDIVITAHVLKQGKTLAFTSVDLTNKATGKLIAQGRHTKHLGN train_WT_idx003016 train +h2o2 CCCCCCCCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MTSMTQSLREVIKAMTKARNFERVLGKITLVSAAPGKVICEMKVEEEHTNAIGTLHGGLTATLVDNISTMALLCTERGAPGVSVDMNITYMSPAKLGEDIVITAHVLKQGKTLAFTSVDLTNKATGKLIAQGRHTKHLGN train_WT_idx003017 train +h2o2 CCCCCCCC/C=C\CCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MTSMTQSLREVIKAMTKARNFERVLGKITLVSAAPGKVICEMKVEEEHTNAIGTLHGGLTATLVDNISTMALLCTERGAPGVSVDMNITYMSPAKLGEDIVITAHVLKQGKTLAFTSVDLTNKATGKLIAQGRHTKHLGN train_WT_idx003018 train +h2o2 CCCCC/C=C\C/C=C\CCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MTSMTQSLREVIKAMTKARNFERVLGKITLVSAAPGKVICEMKVEEEHTNAIGTLHGGLTATLVDNISTMALLCTERGAPGVSVDMNITYMSPAKLGEDIVITAHVLKQGKTLAFTSVDLTNKATGKLIAQGRHTKHLGN train_WT_idx003019 train +h2o2 CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MTSMTQSLREVIKAMTKARNFERVLGKITLVSAAPGKVICEMKVEEEHTNAIGTLHGGLTATLVDNISTMALLCTERGAPGVSVDMNITYMSPAKLGEDIVITAHVLKQGKTLAFTSVDLTNKATGKLIAQGRHTKHLGN train_WT_idx003020 train +h2o2 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1cccc(O)c1 MTSMTQSLREVIKAMTKARNFERVLGKITLVSAAPGKVICEMKVEEEHTNAIGTLHGGLTATLVDNISTMALLCTERGAPGVSVDMNITYMSPAKLGEDIVITAHVLKQGKTLAFTSVDLTNKATGKLIAQGRHTKHLGN train_WT_idx003022 train +h2o2 CCC(O)C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MTSMTQSLREVIKAMTKARNFERVLGKITLVSAAPGKVICEMKVEEEHTNAIGTLHGGLTATLVDNISTMALLCTERGAPGVSVDMNITYMSPAKLGEDIVITAHVLKQGKTLAFTSVDLTNKATGKLIAQGRHTKHLGN train_WT_idx003023 train +n-acetyl-l-tryptophanamide CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CCCC(=O)O MTSMTQSLREVIKAMTKARNFERVLGKITLVSAAPGKVICEMKVEEEHTNAIGTLHGGLTATLVDNISTMALLCTERGAPGVSVDMNITYMSPAKLGEDIVITAHVLKQGKTLAFTSVDLTNKATGKLIAQGRHTKHLGN train_WT_idx003024 train +n-acetyl-l-tryptophanamide CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)C[C@@](C)(O)CC(=O)O MTSMTQSLREVIKAMTKARNFERVLGKITLVSAAPGKVICEMKVEEEHTNAIGTLHGGLTATLVDNISTMALLCTERGAPGVSVDMNITYMSPAKLGEDIVITAHVLKQGKTLAFTSVDLTNKATGKLIAQGRHTKHLGN train_WT_idx003025 train +n-acetyl-l-tryptophanamide CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1cc(O)ccc1O MHRTSNGSHATGGNLPDVASHYPVAYEQTLDGTVGFVIDEMTPERATASVEVTDTLRQRWGLVHGGAYCALAEMLATEATVAVVHEKGMMAVGQSNHTSFFRPVKEGHVRAEAVRIHAGSTTWFWDVSLRDDAGRLCAVSSMSIAVRPRRD train_WT_idx003027 train +n-acetyl-l-tryptophanamide CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MHRTSNGSHATGGNLPDVASHYPVAYEQTLDGTVGFVIDEMTPERATASVEVTDTLRQRWGLVHGGAYCALAEMLATEATVAVVHEKGMMAVGQSNHTSFFRPVKEGHVRAEAVRIHAGSTTWFWDVSLRDDAGRLCAVSSMSIAVRPRRD train_WT_idx003028 train +n-acetyl-l-tryptophanamide CCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MHRTSNGSHATGGNLPDVASHYPVAYEQTLDGTVGFVIDEMTPERATASVEVTDTLRQRWGLVHGGAYCALAEMLATEATVAVVHEKGMMAVGQSNHTSFFRPVKEGHVRAEAVRIHAGSTTWFWDVSLRDDAGRLCAVSSMSIAVRPRRD train_WT_idx003029 train +n-acetyl-l-tryptophanamide CCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MHRTSNGSHATGGNLPDVASHYPVAYEQTLDGTVGFVIDEMTPERATASVEVTDTLRQRWGLVHGGAYCALAEMLATEATVAVVHEKGMMAVGQSNHTSFFRPVKEGHVRAEAVRIHAGSTTWFWDVSLRDDAGRLCAVSSMSIAVRPRRD train_WT_idx003030 train +h2o2 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccc(O)cc1 MEGKVYHFRVKFGDTDAAGIVFYPNYYKWMDEACHHFLTELGFPTSELIDKKIGFPIVEATCQFKAPLLFADHVFIRTSIRELKDKSFILEHHFIKQGRVIASGHEKRVWANFSNGKLAVCPIPSSVRVAFANIGTCE train_WT_idx003031 train +h2o2 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)Cc1ccccc1 MEGKVYHFRVKFGDTDAAGIVFYPNYYKWMDEACHHFLTELGFPTSELIDKKIGFPIVEATCQFKAPLLFADHVFIRTSIRELKDKSFILEHHFIKQGRVIASGHEKRVWANFSNGKLAVCPIPSSVRVAFANIGTCE train_WT_idx003033 train +h2o2 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])O)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)Cc1cccc([O-])c1 MEGKVYHFRVKFGDTDAAGIVFYPNYYKWMDEACHHFLTELGFPTSELIDKKIGFPIVEATCQFKAPLLFADHVFIRTSIRELKDKSFILEHHFIKQGRVIASGHEKRVWANFSNGKLAVCPIPSSVRVAFANIGTCE train_WT_idx003034 train +h2o2 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccc(O)cc1 MARSITMQQRIEFGDCDPAGIVWFPNYHRWLDAASRNYFIKCGLPPWRQTVVERGIVGTPIVSCNASFVCTASYDDVLTIETCIKEWRRKSFVQRHSVSRTTPGGDVQLVMRADEIRVFAMNDGERLRAIEVPADYIELCS train_WT_idx003036 train +h2o2 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccccc1 MARSITMQQRIEFGDCDPAGIVWFPNYHRWLDAASRNYFIKCGLPPWRQTVVERGIVGTPIVSCNASFVCTASYDDVLTIETCIKEWRRKSFVQRHSVSRTTPGGDVQLVMRADEIRVFAMNDGERLRAIEVPADYIELCS train_WT_idx003037 train +h2o2 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccc(Cl)cc1 MARSITMQQRIEFGDCDPAGIVWFPNYHRWLDAASRNYFIKCGLPPWRQTVVERGIVGTPIVSCNASFVCTASYDDVLTIETCIKEWRRKSFVQRHSVSRTTPGGDVQLVMRADEIRVFAMNDGERLRAIEVPADYIELCS train_WT_idx003038 train +h2o2 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccc(F)cc1 MARSITMQQRIEFGDCDPAGIVWFPNYHRWLDAASRNYFIKCGLPPWRQTVVERGIVGTPIVSCNASFVCTASYDDVLTIETCIKEWRRKSFVQRHSVSRTTPGGDVQLVMRADEIRVFAMNDGERLRAIEVPADYIELCS train_WT_idx003039 train +h2o2 C[C@@H](O)C(=O)SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O MVVGRGLLGRRSLAALGAACARRGLGPALLGVFCHTDLRKNLTVDEGTMKVEVLPALTDNYMYLVIDDETKEAAIVDPVQPQKVVDAARKHGVKLTTVLTTHHHWDHAGGNEKLVKLESGLKVYGGDDRIGALTHKITHLSTLQVGSLNVKCLATPCHTSGHICYFVSKPGGSEPPAVFTGDTLFVAGCGKFYEGTADEMCKALLEVLGRLPPDTRVYCGHEYTINNLKFARHVEPGNAAIREKLAWAKEKYSIGEPTVPSTLAEEFTYNPFMRVREKTVQQHAGETDPVTTMRAVRREKDQFKMPRD train_WT_idx003040 train +h2o2 C[C@@H](O)C(=O)SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O MKIFHVPCLQDNYSYLIIDESTGDAAVVDPVDPEKVIASAEKHQAKIKFVLTTHHHWDHAGGNEKIKQLVPDIKVYGGSLDKVKGCTDAVDNGDKLTLGQDINILALHTPCHTKGHISYYVNGKEGENPAVFTGDTLFVAGCGKFFEGTAEQMYQSLCVTLAALPKPTQVYCGHEYTVKNLEFALTVEPNNGKIQQKLAWARQQRQADLPTIPSTLEEELETNPFMRVDKPEIQEKLGCKSPIDTMREVRNKKDQWRG train_WT_idx003042 train +h2o2 C[C@@H](O)C(=O)SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O MVLGRGSLCLRSLSALGATCARRGLGQALLGLSLCHSDFRKNLTVQQDIMKVELLPALTDNYMYLIIDEDTQEAAIVDPVQPQKVIEAAKKHHVKLTTVLTTHHHWDHAGGNEKLVKLEPGLKVYGGDDRIGALTHKVTHLSTLQVGSLSVKCLSTPCHTSGHICYFVSKPGSSEPSAVFTGDTLFVAGCGKFYEGTADEMYKALLEVLGRLPPDTKVYCGHEYTVNNLKFARHVEPGNAAIQEKLAWAKEKYAIGEPTVPSTLAEEFTYNPFMRVKEKTVQQHAGETDPVTTMRAIRREKDQFKVPRD train_WT_idx003043 train +h2o2 [Fe+2] MNLNSIPAFQDNYIWVLTNDEGRCVIVDPGEAAPVLKAIAEHKWMPEAIFLTHHHHDHVGGVKELLQHFPQMTVYGPAETQDKGATHLVGDGDTIRVLGEKFTLFATPGHTLGHVCYFSRPYLFCGDTLFSGGCGRLFEGTPSQMYQSLMKINSLPDDTLICCAHEYTLANIKFALSILPHDSFINEYYRKVKELRVKKQMTLPVILKNERKINLFLRTEDIDLINEINKETILQQPEARFAWLRSKKDTF train_WT_idx003044 train +h2o2 C[C@@H](O)C(=O)SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O MQVKSIKMRWESGGVNYCYLLSDSKNKKSWLIDPAEPPEVLPELTEDEKISVEAIVNTHHHYDHADGNADILKYLKEKNPTSKVEVIGGSKDCPKVTIIPENLKKLHLGDLEITCIRTPCHTRDSICYYVKDPTTDERCIFTGDTLFTAGCGRFFEGTGEEMDIALNNSILETVGRQNWSKTRVYPGHEYTSDNVKFVRKIYPQVGENKALDELEQFCSKHEVTAGRFTLKDEVEFNPFMRLEDPKVQKAAGDTNNSWDRAQIMDKLRAMKNRM train_WT_idx003045 train +h2o2 C[C@@H](O)C(=O)SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O MKFLLQQIRNMHVKPIKMRWLTGGVNYSYLLSTEDRRNSWLIDPAEPLEVSPKLSAEEKKSIDAIVNTHHHYDHSGGNLALYSILCQENSGHDIKIIGGSKSSPGVTEVPDNLQQYHLGNLRVTCIRTPCHTKDSICYYIKDLETGEQCIFTGDTLFIAGCGRFFEGTGRDMDMALNQIMLRAVGETNWNKVKIYPGHEYTKGNVSFIRAKIYSDIGQNKEFDALEQYCKSNECTTGHFTLRDELGYNPFMRLDDRAVRLAVGDTAGTYPRSVVMQELRKLKNAM train_WT_idx003046 train +h2o2 O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1 MKQSTIALALLPLLFTPVTKARTPEMPVLENRAAQGDITAPGGARRLTGDQTAALRDSLSDKPAKNIILLIGDGMGDSEITAARNYAEGAGGFFKGIDALPLTGQYTHYALNKKTGKPDYVTDSAASATAWSTGVKTYNGALGVDIHEKDHPTILEMAKAAGLATGNVSTAELQDATPAALVAHVTSRKCYGPSATSEKCPGNALEKGGKGSITEQLLNARADVTLGGGAKTFAETATAGEWQGKTLREQAQARGYQLVSDAASLNSVTEANQQKPLLGLFADGNMPVRWLGPKATYHGNIDKPAVTCTPNPQRNDSVPTLAQMTDKAIELLSKNEKGFFLQVEGASIDKQDHAANPCGQIGETVDLDEAVQRALEFAKKEGNTLVIVTADHAHASQIVAPDTKAPGLTQALNTKDGAVMVMSYGNSEEDSQEHTGSQLRIAAYGPHAANVVGLTDQTDLFYTMKAALGLK train_WT_idx003047 train +h2o2 [Mg+2] MKCIAIDLDGTLLNKESVISAENREAIKRAVDAGILVTICTGRATFDVKALLDDLDIPIIAANGGTIHDTGYRLISRTLMDQEAGKAIADYLLSKNIYFEVYTDDHLLSPFDGEAKLHAELDILKSANPNEQTDDLWQGAMTQFKQFGIKPIPHIESVFDGGENIYKLLCFSFDMDKLKQAKEELKHHKKLAQTSSGKHIIEILPASSGKGRALTKLADIYGIETQDIYAIGDSPNDLSMFEVAGHRIAMENAIDELKEKSTFVTKSNDENGVAYFIDQLLSGQYA train_WT_idx003048 train +h2o2 N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKWDEIGKNIAKEIEKEILPYFGRKDKSYVVGTSPSGDETEIFDKISEDIALKYLKSLNVNIVSEELGVIDNSSEWTVVIDPIDGSFNFINGIPFFAFCFGVFKNNEPYYGLTYEFLTKSFYEAYKGKGAYLNGRKIKVKDFNPNNIVISYYPSKKIDLEKLRNKVKRVRIFGAFGLEMCYVAKGTLDAVFDVRPKVRAVDIASSYIICKEAGALITDENGDELKFDLNATDRLNIIVANSKEMLDIILDLL train_WT_idx003049 train +h2o2 N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MDERDALRISREIAGEVRKAIASMPLRERVKDVGMGKDGTPTKAADRVAEDAALEILRKERVTVVTEESGVLGEGDVFVALDPLDGTFNATRGIPVYSVSLCFSYSDKLKDAFFGYVYNLATGDEYYADSSGAYRNGERIEVSDAEELYCNAIIYYPDRKFPFKRMRIFGSAATELCFFADGSFDCFLDIRPGKMLRIYDAAAGVFIAEKAGGKVTELDGESLGNKKFDMQERLNIVAANEKLHPKLLELIK train_WT_idx003050 train +h2o2 O=P(O)(O)OC[C@H]1O[C@@](CO)(OP(=O)(O)O)[C@@H](O)[C@@H]1O MTDQAAFDTNIVTLTRFVMEEGRKARGTGEMTQLLNSLCTAVKAISTAVRKAGIAHLYGIAGSTNVTGDQVKKLDVLSNDLVINVLKSSFATCVLVSEEDKNAIIVEPEKRGKYVVCFDPLDGSSNIDCLVSIGTIFGIYRKNSTDEPSEKDALQPGRNLVAAGYALYGSATMLVLAMVNGVNCFMLDPAIGEFILVDRDVKIKKKGSIYSINEGYAKEFDPAITEYIQRKKFPPDNSAPYGARYVGSMVADVHRTLVYGGIFMYPANKKSPKGKLRLLYECNPMAYVMEKAGGLATTGKEAVLDIVPTDIHQRAPIILGSPEDVTELLEIYQKHAAK train_WT_idx003051 train +h2o2 [Mg+2] MTDQAAFDTNIVTLTRFVMEEGRKARGTGEMTQLLNSLCTAVKAISTAVRKAGIAHLYGIAGSTNVTGDQVKKLDVLSNDLVINVLKSSFATCVLVSEEDKNAIIVEPEKRGKYVVCFDPLDGSSNIDCLVSIGTIFGIYRKNSTDEPSEKDALQPGRNLVAAGYALYGSATMLVLAMVNGVNCFMLDPAIGEFILVDRDVKIKKKGSIYSINEGYAKEFDPAITEYIQRKKFPPDNSAPYGARYVGSMVADVHRTLVYGGIFMYPANKKSPKGKLRLLYECNPMAYVMEKAGGLATTGKEAVLDIVPTDIHQRAPIILGSPEDVTELLEIYQKHAAK train_WT_idx003052 train +h2o2 Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O MTDQAAFDTNIVTLTRFVMEEGRKARGTGEMTQLLNSLCTAVKAISTAVRKAGIAHLYGIAGSTNVTGDQVKKLDVLSNDLVINVLKSSFATCVLVSEEDKNAIIVEPEKRGKYVVCFDPLDGSSNIDCLVSIGTIFGIYRKNSTDEPSEKDALQPGRNLVAAGYALYGSATMLVLAMVNGVNCFMLDPAIGEFILVDRDVKIKKKGSIYSINEGYAKEFDPAITEYIQRKKFPPDNSAPYGARYVGSMVADVHRTLVYGGIFMYPANKKSPKGKLRLLYECNPMAYVMEKAGGLATTGKEAVLDIVPTDIHQRAPIILGSPEDVTELLEIYQKHAAK train_WT_idx003053 train +h2o2 O=P(O)(O)OC[C@H]1O[C@@](CO)(OP(=O)(O)O)[C@@H](O)[C@@H]1O MADQAPFDTDVNTLTRFVMEEGRKARGTGELTQLLNSLCTAVKAISSAVRKAGIAHLYGIAGSTNVTGDQVKKLDVLSNDLVMNMLKSSFATCVLVSEEDKHAIIVEPEKRGKYVVCFDPLDGSSNIDCLVSVGTIFGIYRKKSTDEPSEKDALQPGRNLVAAGYALYGSATMLVLAMDCGVNCFMLDPAIGEFILVDKDVKIKKKGKIYSLNEGYARDFDPAVTEYIQRKKFPPDNSAPYGARYVGSMVADVHRTLVYGGIFLYPANKKSPNGKLRLLYECNPMAYVMEKAGGMATTGKEAVLDVIPTDIHQRAPVILGSPDDVLEFLKVYEKHSAQ train_WT_idx003054 train +h2o2 O=P(O)(O)OC[C@H]1O[C@@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O MKWDEIGKNIAKEIEKEILPYFGRKDKSYVVGTSPSGDETEIFDKISEDIALKYLKSLNVNIVSEELGVIDNSSEWTVVIDPIDGSFNFINGIPFFAFCFGVFKNNEPYYGLTYEFLTKSFYEAYKGKGAYLNGRKIKVKDFNPNNIVISYYPSKKIDLEKLRNKVKRVRIFGAFGLEMCYVAKGTLDAVFDVRPKVRAVDIASSYIICKEAGALITDENGDELKFDLNATDRLNIIVANSKEMLDIILDLL train_WT_idx003056 train +h2o2 O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1 MIRLAAIDVDGTLTDRDRLISTKAIESIRSAEKKGLTVSLLSGNVIPVVYALKIFLGINGPVFGENGGIMFDNDGSIKKFFSNEGTNKFLEEMSKRTSMRSILTNRWREASTGFDIDPEDVDYVRKEAESRGFVIFYSGYSWHLMNRGEDKAFAVNKLKEMYSLEYDEILVIGDSNNDMPMFQLPVRKACPANATDNIKAVSDFVSDYSYGEEIGQIFKHFELM train_WT_idx003059 train +h2o2 N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1 MRKITQAISAVCLLFALNSSAVALASSPSPLNPGTNVARLAEQAPIHWVSVAQIENSLAGRPPMAVGFDIDDTVLFSSPGFWRGKKTFSPESEDYLKNPVFWEKMNNGWDEFSIPKEVARQLIDMHVRRGDAIFFVTGRSPTKTETVSKTLADNFHIPATNMNPVIFAGDKPGQNTKSQWLQDKNIRIFYGDSDNDITAARDVGARGIRILRASNSTYKPLPQAGAFGEEVIVNSEY train_WT_idx003062 train +h2o2 N=c1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(O)n1 MRKITQAISAVCLLFALNSSAVALASSPSPLNPGTNVARLAEQAPIHWVSVAQIENSLAGRPPMAVGFDIDDTVLFSSPGFWRGKKTFSPESEDYLKNPVFWEKMNNGWDEFSIPKEVARQLIDMHVRRGDAIFFVTGRSPTKTETVSKTLADNFHIPATNMNPVIFAGDKPGQNTKSQWLQDKNIRIFYGDSDNDITAARDVGARGIRILRASNSTYKPLPQAGAFGEEVIVNSEY train_WT_idx003064 train +h2o2 N=c1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)c2[nH]1 MRKITQAISAVCLLFALNSSAVALASSPSPLNPGTNVARLAEQAPIHWVSVAQIENSLAGRPPMAVGFDIDDTVLFSSPGFWRGKKTFSPESEDYLKNPVFWEKMNNGWDEFSIPKEVARQLIDMHVRRGDAIFFVTGRSPTKTETVSKTLADNFHIPATNMNPVIFAGDKPGQNTKSQWLQDKNIRIFYGDSDNDITAARDVGARGIRILRASNSTYKPLPQAGAFGEEVIVNSEY train_WT_idx003065 train +h2o2 O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MRKITQAISAVCLLFALNSSAVALASSPSPLNPGTNVARLAEQAPIHWVSVAQIENSLAGRPPMAVGFDIDDTVLFSSPGFWRGKKTFSPESEDYLKNPVFWEKMNNGWDEFSIPKEVARQLIDMHVRRGDAIFFVTGRSPTKTETVSKTLADNFHIPATNMNPVIFAGDKPGQNTKSQWLQDKNIRIFYGDSDNDITAARDVGARGIRILRASNSTYKPLPQAGAFGEEVIVNSEY train_WT_idx003066 train +h2o2 O=P(O)(O)OC(CO)CO MRKITQAISAVCLLFALNSSAVALASSPSPLNPGTNVARLAEQAPIHWVSVAQIENSLAGRPPMAVGFDIDDTVLFSSPGFWRGKKTFSPESEDYLKNPVFWEKMNNGWDEFSIPKEVARQLIDMHVRRGDAIFFVTGRSPTKTETVSKTLADNFHIPATNMNPVIFAGDKPGQNTKSQWLQDKNIRIFYGDSDNDITAARDVGARGIRILRASNSTYKPLPQAGAFGEEVIVNSEY train_WT_idx003067 train +h2o2 Cc1cc(=O)oc2cc(OP(=O)(O)O)ccc12 MDMWTALLILQALLLPSLADGATPALRFVAVGDWGGVPNAPFHTAREMANAKEIARTVQILGADFILSLGDNFYFTGVQDINDKRFQETFEDVFSDRSLRKVPWYVLAGNHDHLGNVSAQIAYSKISKRWNFPSPFYRLHFKIPQTNVSVAIFMLDTVTLCGNSDDFLSQQPERPRDVKLARTQLSWLKKQLAAAREDYVLVAGHYPVWSIAEHGPTHCLVKQLRPLLATYGVTAYLCGHDHNLQYLQDENGVGYVLSGAGNFMDPSKRHQRKVPNGYLRFHYGTEDSLGGFAYVEISSKEMTVTYIEASGKSLFKTRLPRRARP train_WT_idx003068 train +h2o2 Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MDMWTALLILQALLLPSLADGATPALRFVAVGDWGGVPNAPFHTAREMANAKEIARTVQILGADFILSLGDNFYFTGVQDINDKRFQETFEDVFSDRSLRKVPWYVLAGNHDHLGNVSAQIAYSKISKRWNFPSPFYRLHFKIPQTNVSVAIFMLDTVTLCGNSDDFLSQQPERPRDVKLARTQLSWLKKQLAAAREDYVLVAGHYPVWSIAEHGPTHCLVKQLRPLLATYGVTAYLCGHDHNLQYLQDENGVGYVLSGAGNFMDPSKRHQRKVPNGYLRFHYGTEDSLGGFAYVEISSKEMTVTYIEASGKSLFKTRLPRRARP train_WT_idx003069 train +h2o2 N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1 MDMWTALLILQALLLPSLADGATPALRFVAVGDWGGVPNAPFHTAREMANAKEIARTVQILGADFILSLGDNFYFTGVQDINDKRFQETFEDVFSDRSLRKVPWYVLAGNHDHLGNVSAQIAYSKISKRWNFPSPFYRLHFKIPQTNVSVAIFMLDTVTLCGNSDDFLSQQPERPRDVKLARTQLSWLKKQLAAAREDYVLVAGHYPVWSIAEHGPTHCLVKQLRPLLATYGVTAYLCGHDHNLQYLQDENGVGYVLSGAGNFMDPSKRHQRKVPNGYLRFHYGTEDSLGGFAYVEISSKEMTVTYIEASGKSLFKTRLPRRARP train_WT_idx003070 train +h2o2 N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 MDMWTALLILQALLLPSLADGATPALRFVAVGDWGGVPNAPFHTAREMANAKEIARTVQILGADFILSLGDNFYFTGVQDINDKRFQETFEDVFSDRSLRKVPWYVLAGNHDHLGNVSAQIAYSKISKRWNFPSPFYRLHFKIPQTNVSVAIFMLDTVTLCGNSDDFLSQQPERPRDVKLARTQLSWLKKQLAAAREDYVLVAGHYPVWSIAEHGPTHCLVKQLRPLLATYGVTAYLCGHDHNLQYLQDENGVGYVLSGAGNFMDPSKRHQRKVPNGYLRFHYGTEDSLGGFAYVEISSKEMTVTYIEASGKSLFKTRLPRRARP train_WT_idx003071 train +h2o2 N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1 MDMWTALLILQALLLPSLADGATPALRFVAVGDWGGVPNAPFHTAREMANAKEIARTVQILGADFILSLGDNFYFTGVQDINDKRFQETFEDVFSDRSLRKVPWYVLAGNHDHLGNVSAQIAYSKISKRWNFPSPFYRLHFKIPQTNVSVAIFMLDTVTLCGNSDDFLSQQPERPRDVKLARTQLSWLKKQLAAAREDYVLVAGHYPVWSIAEHGPTHCLVKQLRPLLATYGVTAYLCGHDHNLQYLQDENGVGYVLSGAGNFMDPSKRHQRKVPNGYLRFHYGTEDSLGGFAYVEISSKEMTVTYIEASGKSLFKTRLPRRARP train_WT_idx003072 train +h2o2 C=C(OP(=O)(O)O)C(=O)O MDMWTALLILQALLLPSLADGATPALRFVAVGDWGGVPNAPFHTAREMANAKEIARTVQILGADFILSLGDNFYFTGVQDINDKRFQETFEDVFSDRSLRKVPWYVLAGNHDHLGNVSAQIAYSKISKRWNFPSPFYRLHFKIPQTNVSVAIFMLDTVTLCGNSDDFLSQQPERPRDVKLARTQLSWLKKQLAAAREDYVLVAGHYPVWSIAEHGPTHCLVKQLRPLLATYGVTAYLCGHDHNLQYLQDENGVGYVLSGAGNFMDPSKRHQRKVPNGYLRFHYGTEDSLGGFAYVEISSKEMTVTYIEASGKSLFKTRLPRRARP train_WT_idx003074 train +h2o2 [Mo].[O-].[O-].[O].[O] MDMWTALLILQALLLPSLADGATPALRFVAVGDWGGVPNAPFHTAREMANAKEIARTVQILGADFILSLGDNFYFTGVQDINDKRFQETFEDVFSDRSLRKVPWYVLAGNHDHLGNVSAQIAYSKISKRWNFPSPFYRLHFKIPQTNVSVAIFMLDTVTLCGNSDDFLSQQPERPRDVKLARTQLSWLKKQLAAAREDYVLVAGHYPVWSIAEHGPTHCLVKQLRPLLATYGVTAYLCGHDHNLQYLQDENGVGYVLSGAGNFMDPSKRHQRKVPNGYLRFHYGTEDSLGGFAYVEISSKEMTVTYIEASGKSLFKTRLPRRARP train_WT_idx003075 train +h2o2 O=C1O[C@H]([C@@H](O)CO)C([O-])=C1O MDMWTALLILQALLLPSLADGATPALRFVAVGDWGGVPNAPFHTAREMANAKEIARTVQILGADFILSLGDNFYFTGVQDINDKRFQETFEDVFSDRSLRKVPWYVLAGNHDHLGNVSAQIAYSKISKRWNFPSPFYRLHFKIPQTNVSVAIFMLDTVTLCGNSDDFLSQQPERPRDVKLARTQLSWLKKQLAAAREDYVLVAGHYPVWSIAEHGPTHCLVKQLRPLLATYGVTAYLCGHDHNLQYLQDENGVGYVLSGAGNFMDPSKRHQRKVPNGYLRFHYGTEDSLGGFAYVEISSKEMTVTYIEASGKSLFKTRLPRRARP train_WT_idx003076 train +h2o2 Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C MSMSNSLKKLSSCVLIDLDGTLINTDGVVGDILRKYLCKYGKQWDGRESLKIVGKTPVEAATTIVEDYELPCKVDEFNSEFYPLFSAQMDKIKSLPGANRLIRHLKCHGVPVALASNSSRANIESKISYHEGWKECFSVIVGSDEVSKGKPSPDIFLEAAKRLKKDPADCLVIEDSVPGVMAGKAAGTKVIAVPSLPKQTHLYTSADEVINSLLDIRLEKWGLPPFQDWIENTLPIDPWHIGGPVIKGFGRGSKVLGIPTANLSTKDYADELVEHPSGVYFGWAGLAKRGVFKMVMSIGWNPYFNNKEKTIEPWLLHDFTEDFYGEELRLIIVGYIRPEANFSSLESLIAKIHEDREVAEKALDLPSYAKFKGDPYLTK train_WT_idx003077 train +h2o2 O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1 MRLVVVGLWCLILGLILNPTKFCDAGVTSSYVRKSLSALPNAEDVDMPWDSDVFAVPSGYNAPQQVHITQGDYEGRGVIISWTTPYDKAGANKVVYWSENSKSQKRAMGTVVTYKYYNYTSAFIHHCTIKDLEYDTKYYYRLGFGDAKRQFWFVTPPKPGPDVPYVFGLIGDIGQTHDSNTTLTHYEQNSAKGQAVLFMGDLSYSNRWPNHDNNRWDTWGRFSERSVAYQPWIWTAGNHEIDYAPDIGEYQPFVPFTNRYPTPHEASGSGDPLWYAIKRASAHIIVLSSYSGFVKYSPQYKWFTSELEKVNRSETPWLIVLVHAPLYNSYEAHYMEGEAMRAIFEPYFVYYKVDIVFSGHVHSYERSERVSNVAYNIVNAKCTPVSDESAPVYITIGDGGNSEGLASEMTQPQPSYSAFREASFGHGIFDIKNRTHAHFSWHRNQDGASVEADSLWLLNRYWASEDASSMSAM train_WT_idx003079 train +h2o2 Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O MRLVVVGLWCLILGLILNPTKFCDAGVTSSYVRKSLSALPNAEDVDMPWDSDVFAVPSGYNAPQQVHITQGDYEGRGVIISWTTPYDKAGANKVVYWSENSKSQKRAMGTVVTYKYYNYTSAFIHHCTIKDLEYDTKYYYRLGFGDAKRQFWFVTPPKPGPDVPYVFGLIGDIGQTHDSNTTLTHYEQNSAKGQAVLFMGDLSYSNRWPNHDNNRWDTWGRFSERSVAYQPWIWTAGNHEIDYAPDIGEYQPFVPFTNRYPTPHEASGSGDPLWYAIKRASAHIIVLSSYSGFVKYSPQYKWFTSELEKVNRSETPWLIVLVHAPLYNSYEAHYMEGEAMRAIFEPYFVYYKVDIVFSGHVHSYERSERVSNVAYNIVNAKCTPVSDESAPVYITIGDGGNSEGLASEMTQPQPSYSAFREASFGHGIFDIKNRTHAHFSWHRNQDGASVEADSLWLLNRYWASEDASSMSAM train_WT_idx003080 train +h2o2 Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MGVVEGLLALALVLSACVMCNGGSSSPFIRKVEKTVDMPLDSDVFAVPPGYNAPQQVHITQGDLVGKAVIVSWVTVDEPGSSEVHYWSENSDKKKIAEGKLVTYRFFNYSSGFIHHTTIRNLEYKTKYYYEVGLGNTTRQFWFVTPPEIGPDVPYTFGLIGDLGQSFDSNKTLSHYELNPRKGQTVLFVGDLSYADNYPNHDNIRWDSWGRFTERSVAYQPWIWTAGNHENHFAPEIGETVPFKPYTHRYHVPYKASQSTSPFWYSIKRASAHIIVLASYSAYGKYTPQYKWLEKELPKVNRTETPWLIVLMHSPWYNSYNYHYMEGETMRVMYEPWFVQYKVDVVFAGHVHAYERSERVSNVAYNIVNGLCAPVNDKSAPVYITIGDGGTLEGLATNMTEPQPKYSAFREASFGHAIFDITNRTHAHYSWHRNQDGVAVEADSLWSFNRYWHPVDDSTAHVSH train_WT_idx003081 train +h2o2 O=P([O-])([O-])OP(=O)([O-])[O-] MGVVEGLLALALVLSACVMCNGGSSSPFIRKVEKTVDMPLDSDVFAVPPGYNAPQQVHITQGDLVGKAVIVSWVTVDEPGSSEVHYWSENSDKKKIAEGKLVTYRFFNYSSGFIHHTTIRNLEYKTKYYYEVGLGNTTRQFWFVTPPEIGPDVPYTFGLIGDLGQSFDSNKTLSHYELNPRKGQTVLFVGDLSYADNYPNHDNIRWDSWGRFTERSVAYQPWIWTAGNHENHFAPEIGETVPFKPYTHRYHVPYKASQSTSPFWYSIKRASAHIIVLASYSAYGKYTPQYKWLEKELPKVNRTETPWLIVLMHSPWYNSYNYHYMEGETMRVMYEPWFVQYKVDVVFAGHVHAYERSERVSNVAYNIVNGLCAPVNDKSAPVYITIGDGGTLEGLATNMTEPQPKYSAFREASFGHAIFDITNRTHAHYSWHRNQDGVAVEADSLWSFNRYWHPVDDSTAHVSH train_WT_idx003083 train +h2o2 O=P(O)(O)OC(CO)CO MGVVEGLLALALVLSACVMCNGGSSSPFIRKVEKTVDMPLDSDVFAVPPGYNAPQQVHITQGDLVGKAVIVSWVTVDEPGSSEVHYWSENSDKKKIAEGKLVTYRFFNYSSGFIHHTTIRNLEYKTKYYYEVGLGNTTRQFWFVTPPEIGPDVPYTFGLIGDLGQSFDSNKTLSHYELNPRKGQTVLFVGDLSYADNYPNHDNIRWDSWGRFTERSVAYQPWIWTAGNHENHFAPEIGETVPFKPYTHRYHVPYKASQSTSPFWYSIKRASAHIIVLASYSAYGKYTPQYKWLEKELPKVNRTETPWLIVLMHSPWYNSYNYHYMEGETMRVMYEPWFVQYKVDVVFAGHVHAYERSERVSNVAYNIVNGLCAPVNDKSAPVYITIGDGGTLEGLATNMTEPQPKYSAFREASFGHAIFDITNRTHAHYSWHRNQDGVAVEADSLWSFNRYWHPVDDSTAHVSH train_WT_idx003084 train +h2o2 Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MGVVKGLLALALVLNVVVVSNGGKSSNFVRKTNKNRDMPLDSDVFRVPPGYNAPQQVHITQGDLVGRAMIISWVTMDEPGSSAVRYWSEKNGRKRIAKGKMSTYRFFNYSSGFIHHTTIRKLKYNTKYYYEVGLRNTTRRFSFITPPQTGLDVPYTFGLIGDLGQSFDSNTTLSHYELSPKKGQTVLFVGDLSYADRYPNHDNVRWDTWGRFTERSVAYQPWIWTAGNHEIEFAPEINETEPFKPFSYRYHVPYEASQSTSPFWYSIKRASAHIIVLSSYSAYGRGTPQYTWLKKELRKVKRSETPWLIVLMHSPLYNSYNHHFMEGEAMRTKFEAWFVKYKVDVVFAGHVHAYERSERVSNIAYKITNGLCTPVKDQSAPVYITIGDAGNYGVIDSNMIQPQPEYSAFREASFGHGMFDIKNRTHAHFSWNRNQDGVAVEADSVWFFNRHWYPVDDST train_WT_idx003085 train +h2o2 O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O METSMACCSRSIVLPRVSPQHSSALVPSSINLKSLKSSSLFGESLRMTTKSSVRVNKAKNSSLVTKCELGDSLEEFLAKATTDKGLIRLMMCMGEALRTIGFKVRTASCGGTQCVNTFGDEQLAIDVLADKLLFEALNYSHFCKYACSEELPELQDMGGPVDGGFSVAFDPLDGSSIVDTNFSVGTIFGVWPGDKLTGVTGRDQVAAAMGIYGPRTTYVLALKDYPGTHEFLLLDEGKWQHVKETTEINEGKLFCPGNLRATSDNADYAKLIQYYIKEKYTLRYTGGMVPDVNQIIVKEKGIFTNVISPTAKAKLRLLFEVAPLGFLIEKAGGHSSEGTKSVLDIEVKNLDDRTQVAYGSLNEIIRFEKTLYGSSRLEEPVPVGAAA train_WT_idx003088 train +h2o2 [Mg+2] METSMACCSRSIVLPRVSPQHSSALVPSSINLKSLKSSSLFGESLRMTTKSSVRVNKAKNSSLVTKCELGDSLEEFLAKATTDKGLIRLMMCMGEALRTIGFKVRTASCGGTQCVNTFGDEQLAIDVLADKLLFEALNYSHFCKYACSEELPELQDMGGPVDGGFSVAFDPLDGSSIVDTNFSVGTIFGVWPGDKLTGVTGRDQVAAAMGIYGPRTTYVLALKDYPGTHEFLLLDEGKWQHVKETTEINEGKLFCPGNLRATSDNADYAKLIQYYIKEKYTLRYTGGMVPDVNQIIVKEKGIFTNVISPTAKAKLRLLFEVAPLGFLIEKAGGHSSEGTKSVLDIEVKNLDDRTQVAYGSLNEIIRFEKTLYGSSRLEEPVPVGAAA train_WT_idx003089 train +h2o2 O=P(O)(O)OC[C@H]1O[C@@](CO)(OP(=O)(O)O)[C@@H](O)[C@@H]1O MASPRELTQNPLKKIWMPYSNGRPALHASQRGVCMTNCPTLIVMVGLPARGKTYISKKLTRYLNWIGVPTREFNVGQYRRDMVKTYKSFEFFLPDNEEGLKIRKQCALAALNDVRKFLSEEGGHVAVFDATNTTRERRAMIFNFGEQNGYKTFFVESICVDPEVIAANIVQVKLGSPDYVNRDSDEATEDFMRRIECYENSYESLDEEQDRDLSYIKIMDVGQSYVVNRVADHIQSRIVYYLMNIHVTPRSIYLCRHGESELNLKGRIGGDPGLSPRGREFSKHLAQFISDQNIKDLKVWTSQMKRTIQTAEALSVPYEQWKVLNEIDAGVCEEMTYEEIQDHYPLEFALRDQDKYRYRYPKGESYEDLVQRLEPVIMELERQENVLVICHQAVMRCLLAYFLDKAAEELPYLKCPLHTVLKLTPVAYGCKVESIFLNVAAVNTHRDRPQNVDISRPSEEALVTVPAHQ train_WT_idx003091 train +h2o2 O=P(O)(O)Oc1ccc2ccccc2c1 MRRSVYLDNTIEFLRGRVYLGAYDYTPEDTDELVFFTVEDAIFYNSFHLDFGPMNIGHLYRFAVIFHEILNDPENANKAVVFYSSASTRQRANAACMLCCYMILVQAWTPHQVLQPLAQVDPPFMPFRDAGYSNADFEITIQDVVYGVWRAKEKGLIDLHSFNLESYEKYEHVEFGDFNVLTPDFIAFASPQEDHPKGYLATKSSHLNQPFKSVLNFFANNNVQLVVRLNSHLYNKKHFEDIGIQHLDLIFEDGTCPDLSIVKNFVGAAETIIKRGGKIAVHCKAGLGRTGCLIGAHLIYTYGFTANECIGFLRFIRPGMVVGPQQHWLYLHQNDFREWKYTTRISLKPSEAIGGLYPLISLEEYRLQKKKLKDDKRVAQNNIEGELRDLTMTPPSNGHGALSARNSSQPSTANNGSNSFKSSAVPQTSPGQPRKGQNGSNTIEDINNNRNPTSHANRKVVIESNNSDDESMQDTNGTSNHYPKVSRKKNDISSASSSRMEDNEPSATNINNAADDTILRQLLPKNRRVTSGRRTTSAAGGIRKISGSIKK train_WT_idx003092 train +h2o2 O=P(O)(O)Oc1ccccc1 MRRSVYLDNTIEFLRGRVYLGAYDYTPEDTDELVFFTVEDAIFYNSFHLDFGPMNIGHLYRFAVIFHEILNDPENANKAVVFYSSASTRQRANAACMLCCYMILVQAWTPHQVLQPLAQVDPPFMPFRDAGYSNADFEITIQDVVYGVWRAKEKGLIDLHSFNLESYEKYEHVEFGDFNVLTPDFIAFASPQEDHPKGYLATKSSHLNQPFKSVLNFFANNNVQLVVRLNSHLYNKKHFEDIGIQHLDLIFEDGTCPDLSIVKNFVGAAETIIKRGGKIAVHCKAGLGRTGCLIGAHLIYTYGFTANECIGFLRFIRPGMVVGPQQHWLYLHQNDFREWKYTTRISLKPSEAIGGLYPLISLEEYRLQKKKLKDDKRVAQNNIEGELRDLTMTPPSNGHGALSARNSSQPSTANNGSNSFKSSAVPQTSPGQPRKGQNGSNTIEDINNNRNPTSHANRKVVIESNNSDDESMQDTNGTSNHYPKVSRKKNDISSASSSRMEDNEPSATNINNAADDTILRQLLPKNRRVTSGRRTTSAAGGIRKISGSIKK train_WT_idx003093 train +h2o2 O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1 MIDIHCHILPAMDDGAGDSADSIEMARAAVRQGIRTIIATPHHNNGVYKNEPAAVREAADQLNKRLIKEDIPLHVLPGQEIRIYGEVEQDLAKRQLLSLNDTKYILIEFPFDHVPRYAEQLFYDLQLKGYIPVIAHPERNREIRENPSLLYHLVEKGAASQITSGSLAGIFGKQLKAFSLRLVEANLIHFVASDAHNVKTRNFHTQEALYVLEKEFGSELPYMLTENAELLLRNQTIFRQPPQPVKRRKLFGFF train_WT_idx003094 train +h2o2 O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1 MAEQVTKSVLFVCLGNICRSPIAEAVFRKLVTDQNISDNWVIDSGAVSDWNVGRSPDPRAVSCLRNHGINTAHKARQVTKEDFVTFDYILCMDESNLRDLNRKSNQVKNCRAKIELLGSYDPQKQLIIEDPYYGNDADFETVYQQCVRCCRAFLEKVR train_WT_idx003095 train +h2o2 OCCO MNLSLSDLHRQVSRLVQQESGDCTGKLRGNVAANKETTFQGLTIASGARESEKVFAQTVLSHVANIVLTQEDTAKLLQSTVKHNLNNYELRSVGNGNSVLVSLRSDQMTLQDAKVLLEAALRQESGARGHVSSHSHSVLHAPGTPVREGLRSHLDPRTPPLPPRERPHTSGHHGAGEARATAPSTVSPYGPEARAELSSRLTTLRNTLAPATNDPRYLQACGGEKLNRFRDIQCCRQTAVRADLNANYIQVGNTRTIACQYPLQSQLESHFRMLAENRTPVLAVLASSSEIANQRFGMPDYFRQSGTYGSITVESKMTQQVGLGDGIMADMYTLTIREAGQKTISVPVVHVGNWPDQTAVSSEVTKALASLVDQTAETKRNMYESKGSSAVADDSKLRPVIHCRAGVGRTAQLIGAMCMNDSRNSQLSVEDMVSQMRVQRNGIMVQKDEQLDVLIKLAEGQGRPLLNS train_WT_idx003097 train +h2o2 O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1 MKLLQRGVALALLTTFTLASETALAYEQDKTYKITVLHTNDHHGHFWRNEYGEYGLAAQKTLVDGIRKEVAAEGGSVLLLSGGDINTGVPESDLQDAEPDFRGMNLVGYDAMAIGNHEFDNPLTVLRQQEKWAKFPLLSANIYQKSTGERLFKPWALFKRQDLKIAVIGLTTDDTAKIGNPEYFTDIEFRKPADEAKLVIQELQQTEKPDIIIAATHMGHYDNGEHGSNAPGDVEMARALPAGSLAMIVGGHSQDPVCMAAENKKQVDYVPGTPCKPDQQNGIWIVQAHEWGKYVGRADFEFRNGEMKMVNYQLIPVNLKKKVTWEDGKSERVLYTPEIAENQQMISLLSPFQNKGKAQLEVKIGETNGRLEGDRDKVRFVQTNMGRLILAAQMDRTGADFAVMSGGGIRDSIEAGDISYKNVLKVQPFGNVVVYADMTGKEVIDYLTAVAQMKPDSGAYPQFANVSFVAKDGKLNDLKIKGEPVDPAKTYRMATLNFNATGGDGYPRLDNKPGYVNTGFIDAEVLKAYIQKSSPLDVSVYEPKGEVSWQ train_WT_idx003098 train +h2o2 N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 MRILLSNDDGVHAPGIQTLAKALREFADVQVVAPDRNRSGASNSLTLESSLRTFTFENGDIAVQMGTPTDCVYLGVNALMRPRPDIVVSGINAGPNLGDDVIYSGTVAAAMEGRHLGFPALAVSLDGHKHYDTAAAVTCSILRALCKEPLRTGRILNINVPDLPLDQIKGIRVTRCGTRHPADQVIPQQDPRGNTLYWIGPPGGKCDAGPGTDFAAVDEGYVSITPLHVDLTAHSAQDVVSDWLNSVGVGTQW train_WT_idx003099 train +h2o2 O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1 MKQSHFFAHLSRLKLINRWPLMRNVRTENVSEHSLQVAMVAHALAAIKNRKFGGNVNAERIALLAMYHDASEVLTGDLPTPVKYFNSQIAQEYKAIEKIAQQKLVDMVPEELRDIFAPLIDEHAYSDEEKSLVKQADALCAYLKCLEELAAGNNEFLLAKTRLEATLEARRSQEMDYFMEIFVPSFHLSLDEISQDSPL train_WT_idx003100 train +h2o2 [Co+2] MKQSHFFAHLSRLKLINRWPLMRNVRTENVSEHSLQVAMVAHALAAIKNRKFGGNVNAERIALLAMYHDASEVLTGDLPTPVKYFNSQIAQEYKAIEKIAQQKLVDMVPEELRDIFAPLIDEHAYSDEEKSLVKQADALCAYLKCLEELAAGNNEFLLAKTRLEATLEARRSQEMDYFMEIFVPSFHLSLDEISQDSPL train_WT_idx003101 train +h2o2 O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1 MKWDWIFFDADETLFTFDSFTGLQRMFLDYSVTFTAEDFQDYQAVNKPLWVDYQNGAITSLQLQHGRFESWAERLNVEPGKLNEAFINAMAEICTPLPGAVSLLNAIRGNAKIGIITNGFSALQQVRLERTGLRDYFDLLVISEEVGVAKPNKKIFDYALEQAGNPDRSRVLMVGDTAESDILGGINAGLATCWLNAHHREQPEGIAPTWTVSSLHELEQLLCKH train_WT_idx003102 train +h2o2 Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O MGFDEKREPTGGRLRLQDIPALTQDHCRMRDPAEVERIINEFVIGGPERMQIVSDFDYTITKQRTEDGGAVPSSFGIFNACQSLPENFKAETDKLYHKYRPIEIDPHMPIAEKVQYMIEWWTKSGELTSGFPFDQSEIDQIASKYTHALRDRTHEFFADLQRLGIPTLVFSAGLGNSVVSVLRQANVLHPNVKVVSNFLQFRDGLLDGFQQPMIHTFNKNETVLNETSEYYDLVHTRDHIIVMGDSIGDADMASGVPASSHIMKIGFLFDHVEANMKKYMDTFDIVLVDDQTMDVPRTLLSLIEKQHKLNLEAPKQSSL train_WT_idx003104 train +h2o2 Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O MRILLSNDDGVHAPGIQTLAKALREFADVQVVAPDRNRSGASNSLTLESSLRTFTFENGDIAVQMGTPTDCVYLGVNALMRPRPDIVVSGINAGPNLGDDVIYSGTVAAAMEGRHLGFPALAVSLDGHKHYDTAAAVTCSILRALCKEPLRTGRILNINVPDLPLDQIKGIRVTRCGTRHPADQVIPQQDPRGNTLYWIGPPGGKCDAGPGTDFAAVDEGYVSITPLHVDLTAHSAQDVVSDWLNSVGVGTQW train_WT_idx003105 train +h2o2 N=c1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(O)n1 MRILLSNDDGVHAPGIQTLAKALREFADVQVVAPDRNRSGASNSLTLESSLRTFTFENGDIAVQMGTPTDCVYLGVNALMRPRPDIVVSGINAGPNLGDDVIYSGTVAAAMEGRHLGFPALAVSLDGHKHYDTAAAVTCSILRALCKEPLRTGRILNINVPDLPLDQIKGIRVTRCGTRHPADQVIPQQDPRGNTLYWIGPPGGKCDAGPGTDFAAVDEGYVSITPLHVDLTAHSAQDVVSDWLNSVGVGTQW train_WT_idx003106 train +h2o2 Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O MNSQVHRKGSIAEAVSAIQAHDKIVIFHHIRPDGDCLGAQHGLARLIQTNFPHKQVFCVGDPKHNFPWLEMVFTPKEQITPELMQQALAVIVDANYKERIECRDLLDQNQFKAVLRIDHHPNEDDLNTTHNFVDASYIAAAEQVVDLAVQAKWKLSPPAATALYLGIYTDSNRFLYSNTSWRTLYLGSMLYRAQANIAKIHDELNHTSLKDIQFKQYVFKNFQTFQNVIYFVADKKFQKKLKVTPLECARVNILANIEQFHIWLFFIEEGKNHYRVEFRSNGINVREVALKYGGGGHIQASGAVLKSKRDIIRVVQDCQKQIAV train_WT_idx003107 train +h2o2 Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O MLDQVCQLARNAGDAIMQVYDGTKPMDVVSKADNSPVTAADIAAHTVIMDGLRTLTPDVPVLSEEDPPGWEVRQHWQRYWLVDPLDGTKEFIKRNGEFTVNIALIDHGKPILGVVYAPVMNVMYSAAEGKAWKEECGVRKQIQVRDARPPLVVISRSHADAELKEYLQQLGEHQTTSIGSSLKFCLVAEGQAQLYPRFGPTNIWDTAAGHAVAAAAGAHVHDWQGKPLDYTPRESFLNPGFRVSIY train_WT_idx003108 train +h2o2 Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1OP(=O)(O)O MLDQVCQLARNAGDAIMQVYDGTKPMDVVSKADNSPVTAADIAAHTVIMDGLRTLTPDVPVLSEEDPPGWEVRQHWQRYWLVDPLDGTKEFIKRNGEFTVNIALIDHGKPILGVVYAPVMNVMYSAAEGKAWKEECGVRKQIQVRDARPPLVVISRSHADAELKEYLQQLGEHQTTSIGSSLKFCLVAEGQAQLYPRFGPTNIWDTAAGHAVAAAAGAHVHDWQGKPLDYTPRESFLNPGFRVSIY train_WT_idx003109 train +h2o2 Cc1ncc(COP(=O)(O)O)c(C=O)c1O MARCERLRGAALRDVLGRAQGVLFDCDGVLWNGERAVPGAPELLERLARAGKAALFVSNNSRRARPELALRFARLGFGGLRAEQLFSSALCAARLLRQRLPGPPDAPGAVFVLGGEGLRAELRAAGLRLAGDPSAGDGAAPRVRAVLVGYDEHFSFAKLREACAHLRDPECLLVATDRDPWHPLSDGSRTPGTGSLAAAVETASGRQALVVGKPSPYMFECITENFSIDPARTLMVGDRLETDILFGHRCGMTTVLTLTGVSRLEEAQAYLAAGQHDLVPHYYVESIADLTEGLED train_WT_idx003110 train +h2o2 Cc1ncc(COP(=O)(O)O)c(CO)c1O MARCERLRGAALRDVLGRAQGVLFDCDGVLWNGERAVPGAPELLERLARAGKAALFVSNNSRRARPELALRFARLGFGGLRAEQLFSSALCAARLLRQRLPGPPDAPGAVFVLGGEGLRAELRAAGLRLAGDPSAGDGAAPRVRAVLVGYDEHFSFAKLREACAHLRDPECLLVATDRDPWHPLSDGSRTPGTGSLAAAVETASGRQALVVGKPSPYMFECITENFSIDPARTLMVGDRLETDILFGHRCGMTTVLTLTGVSRLEEAQAYLAAGQHDLVPHYYVESIADLTEGLED train_WT_idx003111 train +h2o2 O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1 MALRVAAFDLDGVLALPSIAGVLRHTEEALALPRDFLLGAFQMKFPEGPTEQLMKGKITFSQWVPLMDESCRKSSKACGASLPENFSISEIFSQAMAARSINRPMLQAAAALKKKGFTTCIVTNNWLDDSDKRDILAQMMCELSQHFDFLIESCQVGMIKPEPQIYKFVLDTLKAKPNEVVFLDDFGSNLKPARDMGMVTILVRDTASALRELEKVTGTQFPEAPLPVPCSPNDVSHGYVTVKPGIRLHFVEMGSGPAICLCHGFPESWFSWRYQIPALAQAGFRVLAIDMKGYGDSSSPPEIEEYAMELLCEEMVTFLNKLGIPQAVFIGHDWAGVLVWNMALFHPERVRAVASLNTPLMPPNPEVSPMEVIRSIPVFNYQLYFQEPGVAEAELEKNMSRTFKSFFRTSDDMGLLTVNKATEMGGILVGTPEDPKVSKITTEEEIEYYIQQFKKSGFRGPLNWYRNTERNWKWSCKALGRKILVPALMVTAEKDIVLRPEMSKNMENWIPFLKRGHIEDCGHWTQIEKPAEVNQILIKWLKTEIQNPSVTSKI train_WT_idx003113 train +h2o2 CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)O MTLRAAVFDLDGVLALPAVFGVLGRTEEALALPRGLLNDAFQKGGPEGATTRLMKGEITLSQWIPLMEENCRKCSETAKVCLPKNFSIKEIFDKAISARKINRPMLQAALMLRKKGFTTAILTNTWLDDRAERDGLAQLMCELKMHFDFLIESCQVGMVKPEPQIYKFLLDTLKASPSEVVFLDDIGANLKPARDLGMVTILVQDTDTALKELEKVTGIQLLNTPAPLPTSCNPSDMSHGYVTVKPRVRLHFVELGSGPAVCLCHGFPESWYSWRYQIPALAQAGYRVLAMDMKGYGESSAPPEIEEYCMEVLCKEMVTFLDKLGLSQAVFIGHDWGGMLVWYMALFYPERVRAVASLNTPFIPANPNMSPLESIKANPVFDYQLYFQEPGVAEAELEQNLSRTFKSLFRASDESVLSMHKVCEAGGLFVNSPEEPSLSRMVTEEEIQFYVQQFKKSGFRGPLNWYRNMERNWKWACKSLGRKILIPALMVTAEKDFVLVPQMSQHMEDWIPHLKRGHIEDCGHWTQMDKPTEVNQILIKWLDSDARNPPVVSKM train_WT_idx003114 train +h2o2 [Mg+2] MTLRAAVFDLDGVLALPAVFGVLGRTEEALALPRGLLNDAFQKGGPEGATTRLMKGEITLSQWIPLMEENCRKCSETAKVCLPKNFSIKEIFDKAISARKINRPMLQAALMLRKKGFTTAILTNTWLDDRAERDGLAQLMCELKMHFDFLIESCQVGMVKPEPQIYKFLLDTLKASPSEVVFLDDIGANLKPARDLGMVTILVQDTDTALKELEKVTGIQLLNTPAPLPTSCNPSDMSHGYVTVKPRVRLHFVELGSGPAVCLCHGFPESWYSWRYQIPALAQAGYRVLAMDMKGYGESSAPPEIEEYCMEVLCKEMVTFLDKLGLSQAVFIGHDWGGMLVWYMALFYPERVRAVASLNTPFIPANPNMSPLESIKANPVFDYQLYFQEPGVAEAELEQNLSRTFKSLFRASDESVLSMHKVCEAGGLFVNSPEEPSLSRMVTEEEIQFYVQQFKKSGFRGPLNWYRNMERNWKWACKSLGRKILIPALMVTAEKDFVLVPQMSQHMEDWIPHLKRGHIEDCGHWTQMDKPTEVNQILIKWLDSDARNPPVVSKM train_WT_idx003115 train +h2o2 CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O)O MTLRAAVFDLDGVLALPAVFGVLGRTEEALALPRGLLNDAFQKGGPEGATTRLMKGEITLSQWIPLMEENCRKCSETAKVCLPKNFSIKEIFDKAISARKINRPMLQAALMLRKKGFTTAILTNTWLDDRAERDGLAQLMCELKMHFDFLIESCQVGMVKPEPQIYKFLLDTLKASPSEVVFLDDIGANLKPARDLGMVTILVQDTDTALKELEKVTGIQLLNTPAPLPTSCNPSDMSHGYVTVKPRVRLHFVELGSGPAVCLCHGFPESWYSWRYQIPALAQAGYRVLAMDMKGYGESSAPPEIEEYCMEVLCKEMVTFLDKLGLSQAVFIGHDWGGMLVWYMALFYPERVRAVASLNTPFIPANPNMSPLESIKANPVFDYQLYFQEPGVAEAELEQNLSRTFKSLFRASDESVLSMHKVCEAGGLFVNSPEEPSLSRMVTEEEIQFYVQQFKKSGFRGPLNWYRNMERNWKWACKSLGRKILIPALMVTAEKDFVLVPQMSQHMEDWIPHLKRGHIEDCGHWTQMDKPTEVNQILIKWLDSDARNPPVVSKM train_WT_idx003116 train +h2o2 O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1 MTAVNIWKPEDNIPREILAILSKPHPNYQLAFLNIIQLLKTQRRTGWVDHGIDPCESISDHMYRMGLTTMLITDKNVDRNKCIRIALVHDFAESLVGDITPNDPMTKEEKHRREFETVKYLCESIIRPCSESASREILDDWLAYEKQTCLEGRYVKDIDKYEMLVQCFEYEQKYNGKKDLKQFLGAINDIKTDEVKKWTQSLLEDRQAFFDSLKE train_WT_idx003117 train +h2o2 Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1 MTAVNIWKPEDNIPREILAILSKPHPNYQLAFLNIIQLLKTQRRTGWVDHGIDPCESISDHMYRMGLTTMLITDKNVDRNKCIRIALVHDFAESLVGDITPNDPMTKEEKHRREFETVKYLCESIIRPCSESASREILDDWLAYEKQTCLEGRYVKDIDKYEMLVQCFEYEQKYNGKKDLKQFLGAINDIKTDEVKKWTQSLLEDRQAFFDSLKE train_WT_idx003118 train +h2o2 [Co+2] MTAVNIWKPEDNIPREILAILSKPHPNYQLAFLNIIQLLKTQRRTGWVDHGIDPCESISDHMYRMGLTTMLITDKNVDRNKCIRIALVHDFAESLVGDITPNDPMTKEEKHRREFETVKYLCESIIRPCSESASREILDDWLAYEKQTCLEGRYVKDIDKYEMLVQCFEYEQKYNGKKDLKQFLGAINDIKTDEVKKWTQSLLEDRQAFFDSLKE train_WT_idx003119 train +h2o2 C[n+]1cn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c2[nH]c(=N)nc(O)c21 MAEEVSTLMKATVLMRQPGRVQEIVGALRKGGGDRLQVISDFDMTLSRFAYNGKRCPSSYNILDNSKIISEECRKELTALLHHYYPIEIDPHRTVKEKLPHMVEWWTKAHNLLCQQKIQKFQIAQVVRESNAMLREGYKTFFNTLYHNNIPLFIFSAGIGDILEEIIRQMKVFHPNIHIVSNYMDFNEDGFLQGFKGQLIHTYNKNSSACENSGYFQQLEGKTNVILLGDSIGDLTMADGVPGVQNILKIGFLNDKVEERRERYMDSYDIVLEKDETLDVVNGLLQHILCQGVQLEMQGP train_WT_idx003120 train +h2o2 O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O MAEEVSTLMKATVLMRQPGRVQEIVGALRKGGGDRLQVISDFDMTLSRFAYNGKRCPSSYNILDNSKIISEECRKELTALLHHYYPIEIDPHRTVKEKLPHMVEWWTKAHNLLCQQKIQKFQIAQVVRESNAMLREGYKTFFNTLYHNNIPLFIFSAGIGDILEEIIRQMKVFHPNIHIVSNYMDFNEDGFLQGFKGQLIHTYNKNSSACENSGYFQQLEGKTNVILLGDSIGDLTMADGVPGVQNILKIGFLNDKVEERRERYMDSYDIVLEKDETLDVVNGLLQHILCQGVQLEMQGP train_WT_idx003121 train +h2o2 C[n+]1cn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c2[nH]c(=N)nc(O)c21 MGFDEKREPTGGRLRLQDIPALTQDHCRMRDPAEVERIINEFVIGGPERMQIVSDFDYTITKQRTEDGGAVPSSFGIFNACQSLPENFKAETDKLYHKYRPIEIDPHMPIAEKVQYMIEWWTKSGELTSGFPFDQSEIDQIASKYTHALRDRTHEFFADLQRLGIPTLVFSAGLGNSVVSVLRQANVLHPNVKVVSNFLQFRDGLLDGFQQPMIHTFNKNETVLNETSEYYDLVHTRDHIIVMGDSIGDADMASGVPASSHIMKIGFLFDHVEANMKKYMDTFDIVLVDDQTMDVPRTLLSLIEKQHKLNLEAPKQSSL train_WT_idx003122 train +h2o2 O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O MAAPPQPVTHLIFDMDGLLLDTERLYSVVFQEICNRYDKKYSWDVKSLVMGKKALEAAQIIIDVLQLPMSKEELVEESQTKLKEVFPTAALMPGAEKLIIHLRKHGIPFALATSSGSASFDMKTSRHKEFFSLFSHIVLGDDPEVQHGKPDPDIFLACAKRFSPPPAMEKCLVFEDAPNGVEAALAAGMQVVMVPDGNLSRDLTTKATLVLNSLQDFQPELFGLPSYE train_WT_idx003125 train +h2o2 Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C MAAPPQPVTHLIFDMDGLLLDTERLYSVVFQEICNRYDKKYSWDVKSLVMGKKALEAAQIIIDVLQLPMSKEELVEESQTKLKEVFPTAALMPGAEKLIIHLRKHGIPFALATSSGSASFDMKTSRHKEFFSLFSHIVLGDDPEVQHGKPDPDIFLACAKRFSPPPAMEKCLVFEDAPNGVEAALAAGMQVVMVPDGNLSRDLTTKATLVLNSLQDFQPELFGLPSYE train_WT_idx003126 train +h2o2 Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O MANIDLHFHSRTSDGALTPTEVIDRAAARAPALLALTDHDCTGGLAEAAAAAARRGIPFLNGVEVSVSWGRHTVHIVGLGIDPAEPALAAGLKSIREGRLERARQMGASLEAAGIAGCFDGAMRWCDNPEMISRTHFARHLVDSGAVKDMRTVFRKYLTPGKPGYVSHQWASLEDAVGWIVGAGGMAVIAHPGRYDMGRTLIERLILDFQAAGGQGIEVASGSHSLDDMHKFALHADRHGLYASSGSDFHAPGEGGRDVGHTEDLPPICRPIWRELEARILRPAD train_WT_idx003127 train +h2o2 O=c1nc(O)ccn1[C@H]1C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O1 MANIDLHFHSRTSDGALTPTEVIDRAAARAPALLALTDHDCTGGLAEAAAAAARRGIPFLNGVEVSVSWGRHTVHIVGLGIDPAEPALAAGLKSIREGRLERARQMGASLEAAGIAGCFDGAMRWCDNPEMISRTHFARHLVDSGAVKDMRTVFRKYLTPGKPGYVSHQWASLEDAVGWIVGAGGMAVIAHPGRYDMGRTLIERLILDFQAAGGQGIEVASGSHSLDDMHKFALHADRHGLYASSGSDFHAPGEGGRDVGHTEDLPPICRPIWRELEARILRPAD train_WT_idx003128 train +h2o2 O=[N+]([O-])c1ccc(OP(=O)(O)Oc2ccc([N+](=O)[O-])cc2)cc1 MKIGIMSDTHDHLPNIRKAIEIFNDENVETVIHCGDFVSLFVIKEFENLNANIIATYGNNDGERCKLKEWLKDINEENIIDDFISVEIDDLKFFITHGHHQSVLEMAIKSGLYDVVIYGHTHERVFEEVDDVLVINPGECCGYLTGIPTIGILDTEKKEYREIVLE train_WT_idx003129 train +h2o2 O=[N+]([O-])c1ccc(OP(=O)(O)Oc2ccc([N+](=O)[O-])cc2)cc1 MNLLSLLLILLGIILGVVGGYVVARNLLLQKQSQARQTAEDIVNQAHKEADNIKKEKLLEAKEENQILREQTEAELRERRSELQRQETRLLQKEENLERKSDLLDKKDEILEQKESKIEEKQQQVDAKESSVQTLIMKHEQELERISGLTQEEAINEQLQRVEEELSQDIAVLVKEKEKEAKEKVDKTAKELLATAVQRLAADHTSESTVSVVNLPNDEMKGRIIGREGRNIRTLETLTGIDLIIDDTPEAVILSGFDPIRREIARTALVNLVSDGRIHPGRIEDMVEKARKEVDDIIREAGEQATFEVNAHNMHPDLVKIVGRLNYRTSYGQNVLKHSIEVAHLASMLAAELGEDETLAKRAGLLHDVGKAIDHEVEGSHVEIGVELAKKYGENETVINAIHSHHGDVEPTSIISILVAAADALSAARPGARKETLENYIRRLERLETLSESYDGVEKAFAIQAGREIRVIVSPEEIDDLKSYRLARDIKNQIEDELQYPGHIKVTVVRETRAVEYAK train_WT_idx003134 train +h2o2 O=[N+]([O-])c1ccc(OP(=O)(O)Oc2ccc([N+](=O)[O-])cc2)cc1 MMQVYHLSHIDLDGYACQLVSKQFFKNIQCYNANYGREVSARIYEILNAIAQSKESEFLILVSDLNLNLNEAEYLQDKIQEHRLQNKNIQIQLLDHHISGKEVAESFHWYFLDINRCATKIVYEFLKKHYAILEPKNTTWLEPLVEMVNSVDIWDTQGYGFELGKVCMRMINQSSELNRFMFDDENRNYKLKLLEEVKNYLFLENAPVAYDNDLFKLKKIALGGDPDAETMDNISSNAQTHLLSLKKHDCSVYYQDKKGFLSYSMGGISVLANLFLTQNPDFDFYMDVNAKGNVSLRANGNCDVCELSQMCFNGGGHRNASGGKIDGFRESFNYRDIKEQIEEIFNNA train_WT_idx003135 train +h2o2 N=c1nc(O)c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3O)c2[nH]1 MMQVYHLSHIDLDGYACQLVSKQFFKNIQCYNANYGREVSARIYEILNAIAQSKESEFLILVSDLNLNLNEAEYLQDKIQEHRLQNKNIQIQLLDHHISGKEVAESFHWYFLDINRCATKIVYEFLKKHYAILEPKNTTWLEPLVEMVNSVDIWDTQGYGFELGKVCMRMINQSSELNRFMFDDENRNYKLKLLEEVKNYLFLENAPVAYDNDLFKLKKIALGGDPDAETMDNISSNAQTHLLSLKKHDCSVYYQDKKGFLSYSMGGISVLANLFLTQNPDFDFYMDVNAKGNVSLRANGNCDVCELSQMCFNGGGHRNASGGKIDGFRESFNYRDIKEQIEEIFNNA train_WT_idx003137 train +h2o2 Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O MDGNAPEPRYWEKMRLVAEVLKAVEGPIYIATHVDPDGDAIGSSLGLYRALKALGKEAYWVADPPRFLRFLPKEEEYSDPVEKLPPGATLVALDSAEPSRVVGVPVEGFVINIDHHGTNPRFGHLHVVDPSKAATAQMVKDLIDLLGVEWTAEIATPVLTGILTDTGNFRFANTTPEVLRVAAELLGYGVKLAELTDRLQFRPPSYFRLMGQVLSTVAFHFGGLLVTAHLPEDAGAEEDSDDFVGLIRYVEGSVVSVFLRKREEGVKVSIRSRGGVSAQNIALKLGGGGHVPAAGATLKGLDLDQAYERVLEAVREELTRAGYL train_WT_idx003138 train +h2o2 [Zn+2] MKKKVLALAAAITVVAPLQSVAFAHENDGGSKIKIVHRWSAEDKHKEGVNSHLWIVNRAIDIMSRNTTLVKQDRVAQLNEWRTELENGIYAADYENPYYDNSTFASHFYDPDNGKTYIPFAKQAKETGAKYFKLAGESYKNKDMKQAFFYLGLSLHYLGDVNQPMHAANFTNLSYPQGFHSKYENFVDTIKDNYKVTDGNGYWNWKGTNPEEWIHGAAVVAKQDYSGIVNDNTKDWFVKAAVSQEYADKWRAEVTPMTGKRLMDAQRVTAGYIQLWFDTYGDR train_WT_idx003140 train +h2o2 Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O MGSGSSSYRPKAIYLDIDGRIQKVIFSKYCNSSDIMDLFCIATGLPRNTTISLLTTDDAMVSIDPTMPANSERTPYKVRPVAIKQLSAGVEDKRTTSRGQSAERPLRDRRVVGLEQPRREGAFESGQVEPRPREPQGCYQEGQRIPPEREELIQSVLAQVAEQFSRAFKINELKAEVANHLAVLEKRVELEGLKVVEIEKCKSDIKKMREELAARSSRTNCPCKYSFLDNHKKLTPRRDVPTYPKYLLSPETIEALRKPTFDVWLWEPNEMLSCLEHMYHDLGLVRDFSINPVTLRRWLFCVHDNYRNNPFHNFRHCFCVAQMMYSMVWLCSLQEKFSQTDILILMTAAICHDLDHPGYNNTYQINARTELAVRYNDISPLENHHCAVAFQILAEPECNIFSNIPPDGFKQIRQGMITLILATDMARHAEIMDSFKEKMENFDYSNEEHMTLLKMILIKCCDISNEVRPMEVAEPWVDCLLEEYFMQSDREKSEGLPVAPFMDRDKVTKATAQIGFIKFVLIPMFETVTKLFPMVEEIMLQPLWESRDRYEELKRIDDAMKELQKKTDSLTSGATEKSRERSRDVKNSEGDCA train_WT_idx003142 train +h2o2 N=c1nc(O)c2ncn([C@@H]3O[C@H](CO)[C@H]4OP(=O)(O)O[C@H]43)c2[nH]1 MKIYLVGGAVRDALLGLPVKDRDWVVVGSTPQEMLDAGYQQVGRDFPVFLHPQTHEEYALARTERKSGSGYTGFTCYAAPDVTLEDDLKRRDLTINALAQDDNGEIIDPYNGLGDLQNRLLRHVSPAFGEDPLRVLRVARFAARYAHLGFRIADETLALMREMTHAGELEHLTPERVWKETESALTTRNPQVFFQVLRDCGALRVLFPEIDALFGVPAPAKWHPEIDTGIHTLMTLSMAAMLSPQVDVRFATLCHDLGKGLTPPELWPRHHGHGPAGVKLVEQLCQRLRVPNEIRDLARLVAEFHDLIHTFPMLNPKTIVKLFDSIDAWRKPQRVEQLALTSEADVRGRTGFESADYPQGRWLREAWEVAQSVPTKAVVEAGFKGVEIREELTRRRIAAVASWKEQRCPKPE train_WT_idx003143 train +h2o2 CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)COP(=O)(O)OCC[N+](C)(C)C MAGKLGVLLLALVLSLAQPASARRKLLVFLLDGFRADYISDEALESLPGFKEIVSRGVKVDYLTPDFPTLSYPNYYSLMTGRHCEVHQMTGNYMWDPDTNKSFDLGINRDSRLPLWWNGSEPLWVTLTKAKRKVYMYYWPGCEVEILGVRPTYCLEYKSVPTDINFVNAVSGALDVFKSGQADLAAIYYERVDVEGHHYGPSSPQRKDAVKAVDTVMAYMTKWIQERDLQDDLNVIIFSDHGMTDISWTDKVIKLDNYINLRDLQQLKGRGPVVSLWPAPGKHSEIYNKVRRVEHMTVYAKEDIPSRFYYKKGKFVSPLTLVADEGWFITENRESLPFWMNSTVTRKPEGWQWGWHGYDNELRAMRGIFLAFGPDFKSDFRAAPIRVVDIYNLMCKVTGVTPLPNNGSWSRVMCMLKDPASSAPGAPPCACALVTVLLVLLAILA train_WT_idx003145 train +h2o2 [Ca+2] MTSRYRSSEAHQGLASFSPRRRTVVKAAAATAVLAGPLAAALPARATTGTPAFLHGVASGDPLPDGVLLWTRVTPTADATPGSGLGPDTEVGWTVATDKAFTNVVAKGSTTATAASDHTVKADIRGLAPATDHWFRFSAGGTDSPAGRARTAPAADAAVAGLRFGVVSCANWEAGYFAAYRHLAARGDLDAWLHLGDYIYEYGAGEYGTRGTSVRSHAPAHEILTLADYRVRHGRYKTDPDLQALHAAAPVVAIWDDHEIANDTWSGGAENHTEGVEGAWAARQAAAKQAYFEWMPVRPAIAGTTYRRLRFGKLADLSLLDLRSFRAQQVSLGDGDVDDPDRTLTGRAQLDWLKAGLKSSDTTWRLVGNSVMIAPFAIGSLSAELLKPLAKLLGLPQEGLAVNTDQWDGYTDDRRELLAHLRSNAIRNTVFLTGDIHMAWANDVPVNAGTYPLSASAATEFVVTSVTSDNLDDLVKVPEGTVSALASPVIRAANRHVHWVDTDRHGYGVLDITAERAQMDYYVLSDRTQAGATASWSRSYRTRSGTQRVERTYDPE train_WT_idx003146 train +h2o2 O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1 MTSRYRSSEAHQGLASFSPRRRTVVKAAAATAVLAGPLAAALPARATTGTPAFLHGVASGDPLPDGVLLWTRVTPTADATPGSGLGPDTEVGWTVATDKAFTNVVAKGSTTATAASDHTVKADIRGLAPATDHWFRFSAGGTDSPAGRARTAPAADAAVAGLRFGVVSCANWEAGYFAAYRHLAARGDLDAWLHLGDYIYEYGAGEYGTRGTSVRSHAPAHEILTLADYRVRHGRYKTDPDLQALHAAAPVVAIWDDHEIANDTWSGGAENHTEGVEGAWAARQAAAKQAYFEWMPVRPAIAGTTYRRLRFGKLADLSLLDLRSFRAQQVSLGDGDVDDPDRTLTGRAQLDWLKAGLKSSDTTWRLVGNSVMIAPFAIGSLSAELLKPLAKLLGLPQEGLAVNTDQWDGYTDDRRELLAHLRSNAIRNTVFLTGDIHMAWANDVPVNAGTYPLSASAATEFVVTSVTSDNLDDLVKVPEGTVSALASPVIRAANRHVHWVDTDRHGYGVLDITAERAQMDYYVLSDRTQAGATASWSRSYRTRSGTQRVERTYDPE train_WT_idx003147 train +h2o2 O=[N+]([O-])c1ccc(OP(=O)(O)Oc2ccc([N+](=O)[O-])cc2)cc1 MTSRYRSSEAHQGLASFSPRRRTVVKAAAATAVLAGPLAAALPARATTGTPAFLHGVASGDPLPDGVLLWTRVTPTADATPGSGLGPDTEVGWTVATDKAFTNVVAKGSTTATAASDHTVKADIRGLAPATDHWFRFSAGGTDSPAGRARTAPAADAAVAGLRFGVVSCANWEAGYFAAYRHLAARGDLDAWLHLGDYIYEYGAGEYGTRGTSVRSHAPAHEILTLADYRVRHGRYKTDPDLQALHAAAPVVAIWDDHEIANDTWSGGAENHTEGVEGAWAARQAAAKQAYFEWMPVRPAIAGTTYRRLRFGKLADLSLLDLRSFRAQQVSLGDGDVDDPDRTLTGRAQLDWLKAGLKSSDTTWRLVGNSVMIAPFAIGSLSAELLKPLAKLLGLPQEGLAVNTDQWDGYTDDRRELLAHLRSNAIRNTVFLTGDIHMAWANDVPVNAGTYPLSASAATEFVVTSVTSDNLDDLVKVPEGTVSALASPVIRAANRHVHWVDTDRHGYGVLDITAERAQMDYYVLSDRTQAGATASWSRSYRTRSGTQRVERTYDPE train_WT_idx003148 train +h2o2 CCCCCCCCCCCCCCCC/C=C\OC[C@@H](O)COP(=O)(O)OCCN MHPMRRAVVLVVTVALVLAFPGPAAGETTRTTDNPWLDARVLNMAHAGGENEAPANTLYAFKRAVKLGANMLELDVQSTKDDQLVVIHNATVDQTTDGTGKVRDLTFEQVHELDAAYNFIPGRHAVPGEPPESYPLRGVRTGEKKPPPGYQPSDFAIPKLADVLEAFPRTPINIEIKGTSDADIPSFLHNAKLLARLLKKTGRTDFIVTSFNDLAVAKFHLLAPDIPIAPGMAGLAAYFLLGVKPMHGTVALQIPVRYQGLEIATPEFIRRAHADGYAVHVWFSGTAPDDEATYNRIIDSCADGLMPAYPALLERILDERGIERPGRPGVDPCG train_WT_idx003149 train +h2o2 N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](OP(=O)(O)OP(=O)(O)O)[C@H]3O)c2[nH]1 MTAQRSTTNPVLEPLVAVHREIYPKADLSILQRAYEVADQRHASQLRQSGDPYITHPLAVANILAELGMDTTTLVAALLHDTVEDTGYTLEALTEEFGEEVGHLVDGVTKLDRVVLGSAAEGETIRKMITAMARDPRVLVIKVADRLHNMRTMRFLPPEKQARKARETLEVIAPLAHRLGMASVKWELEDLSFAILHPKKYEEIVRLVAGRAPSRDTYLAKVRAEIVNTLTASKIKATVEGRPKHYWSIYQKMIVKGRDFDDIHDLVGVRILCDEIRDCYAAVGVVHSLWQPMAGRFKDYIAQPRYGVYQSLHTTVVGPEGKPLEVQIRTRDMHRTAEYGIAAHWRYKEAKGRNGVLHPHAAAEIDDMAWMRQLLDWQREAADPGEFLESLRYDLAVQEIFVFTPKGDVITLPTGSTPVDFAYAVHTEVGHRCIGARVNGRLVALERKLENGEVVEVFTSKAPNAGPSRDWQQFVVSPRAKTKIRQWFAKERREEALETGKDAMAREVRRGGLPLQRLVNGESMAAVARELHYADVSALYTAIGEGHVSAKHVVQRLLAELGGIDQAEEELAERSTPATMPRRPRSTDDVGVSVPGAPGVLTKLAKCCTPVPGDVIMGFVTRGGGVSVHRTDCTNAASLQQQAERIIEVLWAPSPSSVFLVAIQVEALDRHRLLSDVTRALADEKVNILSASVTTSGDRVAISRFTFEMGDPKHLGHLLNAVRNVEGVYDVYRVTSAA train_WT_idx003150 train +h2o2 N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](OP(=O)(O)OP(=O)(O)O)[C@H]3O)c2[nH]1 MTAQRSTTNPVLEPLVAVHREIYPKADLSILQRAYEVADQRHASQLRQSGDPYITHPLAVANILAELGMDTTTLVAALLHDTVEDTGYTLEALTEEFGEEVGHLVDGVTKLDRVVLGSAAEGETIRKMITAMARDPRVLVIKVADRLHNMRTMRFLPPEKQARKARETLEVIAPLAHRLGMASVKWELEDLSFAILHPKKYEEIVRLVAGRAPSRDTYLAKVRAEIVNTLTASKIKATVEGRPKHYWSIYQKMIVKGRDFDDIHDLVGVRILCDEIRDCYAAVGVVHSLWQPMAGRFKDYIAQPRYGVYQSLHTTVVGPEGKPLEVQIRTRDMHRTAEYGIAAHWRYKEAKGRNGVLHPHAAAEIDDMAWMRQLLDWQREAADPGEFLESLRYDLAVQEIFVFTPKGDVITLPTGSTPVDFAYAVHTEVGHRCIGARVNGRLVALERKLENGEVVEVFTSKAPNAGPSRDWQQFVVSPRAKTKIRQWFAKERREEALETGKDAMAREVRRGGLPLQRLVNGESMAAVARELHYADVSALYTAIGEGHVSAKHVVQRLLAELGGIDQAEEELAERSTPATMPRRPRSTDDVGVSVPGAPGVLTKLAKCCTPVPGDVIMGFVTRGGGVSVHRTDCTNAASLQQQAERIIEVLWAPSPSSVFLVAIQVEALDRHRLLSDVTRALADEKVNILSASVTTSGDRVAISRFTFEMGDPKHLGHLLNAVRNVEGVYDVYRVTSAA train_WT_idx003151 train +h2o2 CCOP(=O)(OCC)Oc1ccc([N+](=O)[O-])cc1 MQTRRVVLKSAAAAGTLLGGLAGCASVAGSIGTGDRINTVRGPITISEAGFTLTHEHICGSSAGFLRAWPEFFGSRKALAEKAVRGLRRARAAGVRTIVDVSTFDIGRDVSLLAEVSRAADVHIVAATGLWFDPPLSMRLRSVEELTQFFLREIQYGIEDTGIRAGIIKVATTGKATPFQELVLKAAARASLATGVPVTTHTAASQRDGEQQAAIFESEGLSPSRVCIGHSDDTDDLSYLTALAARGYLIGLDHIPHSAIGLEDNASASALLGIRSWQTRALLIKALIDQGYMKQILVSNDWLFGFSSYVTNIMDVMDRVNPDGMAFIPLRVIPFLREKGVPQETLAGITVTNPARFLSPTLRAS train_WT_idx003152 train +h2o2 CCOP(=O)(OCC)Oc1ccc([N+](=O)[O-])cc1 MAKLIALTLLGMGLALFRNHQSSYQTRLNALREVQPVELPNCNLVKGIETGSEDLEILPNGLAFISSGLKYPGIKSFNPNSPGKILLMDLNEEDPTVLELGITGSKFDVSSFNPHGISTFTDEDNAMYLLVVNHPDAKSTVELFKFQEEEKSLLHLKTIRHKLLPNLNDIVAVGPEHFYGTNDHYFLDPYLQSWEMYLGLAWSYVVYYSPSEVRVVAEGFDFANGINISPDGKYVYIAELLAHKIHVYEKHANWTLTPLKSLDFNTLVDNISVDPETGDLWVGCHPNGMKIFFYDSENPPASEVLRIQNILTEEPKVTQVYAENGTVLQGSTVASVYKGKLLIGTVFHKALYCEL train_WT_idx003153 train +h2o2 CC(C)OP(=O)(F)OC(C)C MEIPVIEPLFTKVTEDIPGAEGPVFDKNGDFYIVAPEVEVNGKPAGEILRIDLKTGKKTVICKPEVNGYGGIPAGCQCDRDANQLFVADMRLGLLVVQTDGTFEEIAKKDSEGRRMQGCNDCAFDYEGNLWITAPAGEVAPADYTRSMQEKFGSIYCFTTDGQMIQVDTAFQFPNGIAVRHMNDGRPYQLIVAETPTKKLWSYDIKGPAKIENKKVWGHIPGTHEGGADGMDFDEDNNLLVANWGSSHIEVFGPDGGQPKMRIRCPFEKPSNLHFKPQTKTIFVTEHENNAVWKFEWQRNGKKQYCETLKFGIF train_WT_idx003154 train +h2o2 O=CCP(=O)(O)O MKIEAVIFDWAGTTVDYGCFAPLEVFMEIFHKRGVAITAEEARKPMGLLKIDHVRALTEMPRIASEWNRVFRQLPTEADIQEMYEEFEEILFAILPRYASPINGVKEVIASLRERGIKIGSTTGYTREMMDIVAKEAALQGYKPDFLVTPDDVPAGRPYPWMCYKNAMELGVYPMNHMIKVGDTVSDMKEGRNAGMWTVGVILGSSELGLTEEEVENMDSVELREKIEVVRNRFVENGAHFTIETMQELESVMEHIEKQELIIS train_WT_idx003155 train +h2o2 O=C(O)C(=O)CP(=O)(O)O MTKNQALRAALDSGRLFTAMAAHNPLVAKLAEQAGFGGIWGSGFELSASYAVPDANILSMSTHLEMMRAIASTVSIPLIADIDTGFGNAVNVHYVVPQYEAAGASAIVMEDKTFPKDTSLRTDGRQELVRIEEFQGKIAAATAARADRDFVVIARVEALIAGLGQQEAVRRGQAYEEAGADAILIHSRQKTPDEILAFVKSWPGKVPLVLVPTAYPQLTEADIAALSKVGIVIYGNHAIRAAVGAVREVFARIRRDGGIREVDAALPSVKEIIELQGDERMRAVEARYLK train_WT_idx003156 train +h2o2 O=C([O-])C(=O)[O-] MTKNQALRAALDSGRLFTAMAAHNPLVAKLAEQAGFGGIWGSGFELSASYAVPDANILSMSTHLEMMRAIASTVSIPLIADIDTGFGNAVNVHYVVPQYEAAGASAIVMEDKTFPKDTSLRTDGRQELVRIEEFQGKIAAATAARADRDFVVIARVEALIAGLGQQEAVRRGQAYEEAGADAILIHSRQKTPDEILAFVKSWPGKVPLVLVPTAYPQLTEADIAALSKVGIVIYGNHAIRAAVGAVREVFARIRRDGGIREVDAALPSVKEIIELQGDERMRAVEARYLK train_WT_idx003158 train +h2o2 O=C(O)C(=O)CS(=O)(=O)O MTKNQALRAALDSGRLFTAMAAHNPLVAKLAEQAGFGGIWGSGFELSASYAVPDANILSMSTHLEMMRAIASTVSIPLIADIDTGFGNAVNVHYVVPQYEAAGASAIVMEDKTFPKDTSLRTDGRQELVRIEEFQGKIAAATAARADRDFVVIARVEALIAGLGQQEAVRRGQAYEEAGADAILIHSRQKTPDEILAFVKSWPGKVPLVLVPTAYPQLTEADIAALSKVGIVIYGNHAIRAAVGAVREVFARIRRDGGIREVDAALPSVKEIIELQGDERMRAVEARYLK train_WT_idx003159 train +h2o2 S=C=S MVSEYIDSELKRLEDYALRRVKGIPNNRRLWVLTCMDERVHIEQSLGIQPDDAHIYRNAGGIVTDDAIRSASLTTNFFGTKEIIVVTHTDCGMLRFTGEEVAKYFISKGIKPTEVQLDPLLPAFRISSEEDFIKWFKFYEDLGVKSPDEMALKGVEILRNHPLIPKDVRITGYVYEVETHRLRKPNQIIYNETSKFEHGTIVKE train_WT_idx003160 train +h2o2 C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O MKFFLLLFTIGFCWAQYSPNTQQGRTSIVHLFEWRWVDIALECERYLAPKGFGGVQVSPPNENVAIYNPFRPWWERYQPVSYKLCTRSGNEDEFRNMVTRCNNVGVRIYVDAVINHMCGNAVSAGTSSTCGSYFNPGSRDFPAVPYSGWDFNDGKCKTGSGDIENYNDATQVRDCRLTGLLDLALEKDYVRSKIAEYMNHLIDIGVAGFRLDASKHMWPGDIKAILDKLHNLNSNWFPAGSKPFIYQEVIDLGGEPIKSSDYFGNGRVTEFKYGAKLGTVIRKWNGEKMSYLKNWGEGWGFVPSDRALVFVDNHDNQRGHGAGGASILTFWDARLYKMAVGFMLAHPYGFTRVMSSYRWPRQFQNGNDVNDWVGPPNNNGVIKEVTINPDTTCGNDWVCEHRWRQIRNMVIFRNVVDGQPFTNWYDNGSNQVAFGRGNRGFIVFNNDDWSFSLTLQTGLPAGTYCDVISGDKINGNCTGIKIYVSDDGKAHFSISNSAEDPFIAIHAESKL train_WT_idx003161 train +h2o2 O=[N+]([O-])c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 MEKQWWKESVVYQIYPRSFMDSNGDGIGDLRGIISKLDYLKELGIDVIWLSPVYESPNDDNGYDISDYCKIMNEFGTMEDWDELLHEMHERNMKLMMDLVVNHTSDEHNWFIESRKSKDNKYRDYYIWRPGKEGKEPNNWGAAFSGSAWQYDEMTDEYYLHLFSKKQPDLNWDNEKVRQDVYEMMKFWLEKGIDGFRMDVINFISKEEGLPTVETEEEGYVSGHKHFMNGPNIHKYLHEMNEEVLSHYDIMTVGEMPGVTTEEAKLYTGEERKELQMVFQFEHMDLDSGEGGKWDVKPCSLLTLKENLTKWQKALEHTGWNSLYWNNHDQPRVVSRFGNDGMYRIESAKMLATVLHMMKGTPYIYQGEEIGMTNVRFESIDEYRDIETLNMYKEKVMERGEDIEKVMQSIYIKGRDNARTPMQWDDQNHAGFTTGEPWITVNPNYKEINVKQAIQNKDSIFYYYKKLIELRKNNEIVVYGSYDLILENNPSIFAYVRTYGVEKLLVIANFTAEECIFELPEDISYSEVELLIHNYDVENGPIENITLRPYEAMVFKLK train_WT_idx003162 train +h2o2 [Ca+2] MHLPSLSLSLTALAIASPSAAYPHFGSSQPVLHSSSDTTQSRADAIKAAFSHAWDGYLQYAFPHDELHPVSNGYGDSRNGWGASAVDALSTAVIMRNATIVNQILDHVGKIDYSKTNTTVSLFETTIRYLGGMLSGYDLLKGPVSDLVQNSSKIDVLLTQSKNLADVLKFAFDTPSGVPYNNLNITSGGNDGAKTNGLAVTGTLALEWTRLSDLTGDTTYADLSQKAESYLLNPQPKSAEPFPGLVGSNINISNGQFTDAQVSWNGGDDSYYEYLIKMYVYDPKRFGLYKDRWVAAAQSTMQHLASHPSSRPDLTFLASYNNGTLGLSSQHLTCFDGGSFLLGGTVLNRTDFINFGLDLVSGCHDTYNSTLTGIGPESFSWDTSDIPSSQQSLYEKAGFYITSGAYILRPEVIESFYYAWRVTGQETYRDWIWSAFSAVNDYCRTSSGFSGLTDVNAANGGSRYDNQESFLFAEVMKYSYMAFAEDAAWQVQPGSGNQFVFNTEAHPVRVSST train_WT_idx003163 train +h2o2 N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKKKSFSIVIAGGGSTFTPGIVLMLLDHLEEFPIRKLKLYDNDKERQDRIAGACDVFIREKAPDIEFAATTDPEEAFTDVDFVMAHIRVGKYAMRALDEQIPLKYGVVGQETCGPGGIAYGMRSIGGVLEILDYMEKYSPDAWMLNYSNPAAIVAEATRRLRPNSKILNICDMPVGIEDRMAQILGLSSRKEMKVRYYGLNHFGWWTSIQDQEGNDLMPKLKEHVSQYGYIPKTEAEAVEASWNDTFAKARDVQAADPDTLPNTYLQYYLFPDDMVKKSNPNHTRANEVMEGREAFIFSQCDMITREQSSENSEIKIDDHASYIVDLARAIAYNTGERMLLIVENNGAIANFDPTAMVEVPCIVGSNGPEPITVGTIPQFQKGLMEQQVSVEKLTVEAWAEKSFQKLWQALILSKTVPNARVARLILEDLVEANKDFWPELDQSPTRIS train_WT_idx003164 train +h2o2 [Mn+2] MKKKSFSIVIAGGGSTFTPGIVLMLLDHLEEFPIRKLKLYDNDKERQDRIAGACDVFIREKAPDIEFAATTDPEEAFTDVDFVMAHIRVGKYAMRALDEQIPLKYGVVGQETCGPGGIAYGMRSIGGVLEILDYMEKYSPDAWMLNYSNPAAIVAEATRRLRPNSKILNICDMPVGIEDRMAQILGLSSRKEMKVRYYGLNHFGWWTSIQDQEGNDLMPKLKEHVSQYGYIPKTEAEAVEASWNDTFAKARDVQAADPDTLPNTYLQYYLFPDDMVKKSNPNHTRANEVMEGREAFIFSQCDMITREQSSENSEIKIDDHASYIVDLARAIAYNTGERMLLIVENNGAIANFDPTAMVEVPCIVGSNGPEPITVGTIPQFQKGLMEQQVSVEKLTVEAWAEKSFQKLWQALILSKTVPNARVARLILEDLVEANKDFWPELDQSPTRIS train_WT_idx003165 train +h2o2 NC1C(O)O[C@H](CO)C(O[C@@H]2O[C@H](CO)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@H](O)C2N)C1O MHSQHRTARIALAVVLTAIPASLATAGVGYASTQASTAVKAGAGLDDPHKKEIAMELVSSAENSSLDWKAQYKYIEDIGDGRGYTGGIIGFCSGTGDMLELVQHYTDLEPGNILAKYLPALKKVNGSASHSGLGTPFTKDWATAAKDTVFQQAQNDERDRVYFDPAVSQAKADGLRALGQFAYYDAIVMHGPGNDPTSFGGIRKTAMKKARTPAQGGDETTYLNAFLDARKAAMLTEAAHDDTSRVDTEQRVFLKAGNLDLNPPLKWKTYGDPYVINS train_WT_idx003166 train +h2o2 CC(O)=NC1C(OC2C(CO)OC(Oc3ccc4c(C)cc(=O)oc4c3)C(N=C(C)O)C2O)OC(CO)C(O)C1O MSTRKAVIGYYFIPTNQINNYTETDTSVVPFPVSNITPAKAKQLTHINFSFLDINSNLECAWDPATNDAKARDVVNRLTALKAHNPSLRIMFSIGGWYYSNDLGVSHANYVNAVKTPAARTKFAQSCVRIMKDYGFDGVDIDWEYPQAAEVDGFIAALQEIRTLLNQQTIADGRQALPYQLTIAGAGGAFFLSRYYSKLAQIVAPLDYINLMTYDLAGPWEKITNHQAALFGDAAGPTFYNALREANLGWSWEELTRAFPSPFSLTVDAAVQQHLMMEGVPSAKIVMGVPFYGRAFKGVSGGNGGQYSSHSTPGEDPYPNADYWLVGCDECVRDKDPRIASYRQLEQMLQGNYGYQRLWNDKTKTPYLYHAQNGLFVTYDDAESFKYKAKYIKQQQLGGVMFWHLGQDNRNGDLLAALDRYFNAADYDDSQLDMGTGLRYTGVGPGNLPIMTAPAYVPGTTYAQGALVSYQGYVWQTKWGYITSAPGSDSAWLKVGRLA train_WT_idx003167 train +h2o2 C=CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O MKLLMLAFVFLLALATCKGDEFVCEENEPFTCNQTKLFNSGNFEKGFIFGVASSAYQVEGGRGRGLNVWDSFTHRFPEKGGADLGNGDTTCDSYTLWQKDIDVMDELNSTGYRFSIAWSRLLPKGKRSRGVNPGAIKYYNGLIDGLVAKNMTPFVTLFHWDLPQTLQDEYNGFLNKTIVDDFKDYADLCFELFGDRVKNWITINQLYTVPTRGYALGTDAPGRCSPKIDVRCPGGNSSTEPYIVAHNQLLAHAAAVDVYRTKYKDDQKGMIGPVMITRWFLPFDHSQESKDATERAKIFFHGWFMGPLTEGKYPDIMREYVGDRLPEFSETEAALVKGSYDFLGLNYYVTQYAQNNQTIVPSDVHTALMDSRTTLTSKNATGHAPGPPFNAASYYYPKGIYYVMDYFKTTYGDPLIYVTENGFSTPGDEDFEKATADYKRIDYLCSHLCFLSKVIKEKNVNVKGYFAWSLGDNYEFCNGFTVRFGLSYVDFANITGDRDLKASGKWFQKFINVTDEDSTNQDLLRSSVSSKNRDRKSLADA train_WT_idx003168 train +h2o2 CC(O)=N[C@H]1/C(=N/OC(O)=Nc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O MKRKMLKRLLTSAFACMFIANGLITTTVRAVGPKTGEENQVLVPNLNPTPENLEVVGDGFKITSSINLVGEEEADENAVNALREFLTANNIEINSENDPNSTTLIIGEVDDDIPELDEALNGTTAENLKEEGYALVSNDGKIAIEGKDGDGTFYGVQTFKQLVKESNIPEVNITDYPTVSARGIVEGFYGTPWTHQDRLDQIKFYGENKLNTYIYAPKDDPYHREKWREPYPESEMQRMQELINASAENKVDFVFGISPGIDIRFDGDAGEEDFNHLITKAESLYDMGVRSFAIYWDDIQDKSAAKHAQVLNRFNEEFVKAKGDVKPLITVPTEYDTGAMVSNGQPRAYTRIFAETVDPSIEVMWTGPGVVTNEIPLSDAQLISGIYNRNMAVWWNYPVTDYFKGKLALGPMHGLDKGLNQYVDFFTVNPMEHAELSKISIHTAADYSWNMDNYDYDKAWNRAIDMLYGDLAEDMKVFANHSTRMDNKTWAKSGREDAPELRAKMDELWNKLSSKEDASALIEELYGEFARMEEACNNLKANLPEVALEECSRQLDELITLAQGDKASLDMIVAQLNEDTEAYESAKEIAQNKLNTALSSFAVISEKVAQSFIQEALSFDLTLINPRTVKITASSEETSGENAPASFASDGDMNTFWHSKWSSPAHEGPHHLTLELDNVYEINKVKYAPRQDSKNGRITGYKVSVSLDGENFTEVKTGTLEDNAAIKFIEFDSVDAKYVRLDVTDSVSDQANGRGKFATAAEVNVHGKLKENAEVTGSVSLEALEEVQVGENLEVGVGIDELVNAEAFAYDFTLNYDENAFEYVEAISDDGVFVNAKKIEDGKVRVLVSSLTGEPLPAKEVLAKVVLRAEAKAEGSNLSVTNSSVGDGEGLVHEIAGTEKTVNIIEGTSPEIVVNPVRDFKASEINKKNVTVTWTEPETTEGLEGYILYKDGKKVAEIGKDETSYTFKKLNRHTIYNFKIAAKYSNGEVSSKESLTLRTAR train_WT_idx003170 train +h2o2 O=[N+]([O-])c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 MRIGNLNVEIEFIADNIVRVLYYYGREAIVDNSLVVLPNLEKLSIKGESTGPSIISFSSESLSVDINTSNGELIMKDNKGGIVVKEKRRDLKFNEELSTYNVEQEFELSEGERVYGLGQHAGGNGLGQSSAYKLDYSGLSTTLSQRNTDIGIPFIVSSKGYGILWDNYSLGSISLRRNKLKVWFEAGKKIDYYVIYGDSIDDVIKGYRKLTGDAPLLPKWAYGYWQSKERYKSQDEITSVVKEFRERKIPLDVIVLDWRYWGKYGWNAFKFDETDFPRPKDMVEEIHKMGAKLAISIWPTFGKETEVFKDMESKGCIILGTTAFNPFKDECRELFWSYVKGFYDLGIDAYWLDASEPETGLGLVFFSPIHDVDLEIGKGYEYLNAYPLMETKAVYEGQRRISNKRVVILTRSAFAGQQRHSAISWSGDVLGDWATLRAQIPAGLNFSISGIPYWTTDTGGFFSGNPETKAYAEIFVRWFQWSTFCPILRVHGTIFPKEPWRFPREYQEVILKYIRLRYKLLPYIYSLAWMTYSIGYTIMRPLVMDFRDDQNVYDFDEQYMFGPYILISPVTLPSIIEKEVYLPSKEYWYDFWTGEKLEGGRMMDVKVTLDTIPLFVRSGAVLPLLGKNVNNAEEYWDVIDLRVYPGKNGYFELYDDDGITYEYEKGKYYIIPITWDEDKQELTIGKKRGELEMSKKIIKIIWVEKGKGIEHTKPDVEIEYNGKETITVKRG train_WT_idx003173 train +h2o2 O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1OC[C@@H](O)[C@H](O)[C@H]1O MIMNMKNIFYCLLPGLLLGACSNKVYEKTGDSVIVKVQHKETGGPRLVRLQVMGDKLIHVSATADSKFADPQSLIVVPQKKQTSFAVVQNGDTITVSTEEVKASVLASTGEVWFTDKNGELILQENKGGGKTFTPIEVEGTKGYTVCQVFESPEDEAFYGLGQHQADEFNYKGKNEELFQYNTKVSVPFVVSNKNYGILLDSYSFCRFGNPNDYSQLNRIFKLYDKTGQEGALTGTYVPKKGETLVRREDSIYFENLKTIENLPKKLPLMGAKVTYEGEIEPAQTGEFKFILYYAGYVKVYLNNEPVVPERWRTAWNPNSYKFAAHLEAGKRVPLKIEWQPDGGQSYCGLRALTPVNPEEQGKQSWWSEMTKQLDYYFMAGENMDDVISGYRSLTGKSPVMPKWAMGFWQSREKYNTQEEMLGALKGFRDRKIPLDNIVLDWNHWPENAWGSHEFDKARFPDPKAMVDSIHAMHARMMISVWPKFYVTTEHFKEFDENGWMYQQSVKDSLKDWVGPGYHYGFYDAYDPDARKLFWKQMYEHYYPLGIDAWWMDASEPNVRDCTDLEYRKALCGPTALGSSTEFFNAYALMNAEAIYDGQRGVDNNKRVFLLTRSGFAGLQRYSTATWSGDIGTRWEDMKAQISAGLNFAMSGIPYWTMDIGGFCVENRYVAGQKQWNATKTENADYKEWRELNTRWYQFGAFVPLYRAHGQYPFREIWEIAPEGHPAYQSVVYYTKLRYNMMPYIYSLAGMTWFDDYTIMRPLVMDFTADAEVNDIGDQFMFGPSFMVSPVYRYGDRSREIYFPQAEGWYDFYSGKFQAGGERKVIEAPYERIPLYVRAGAIIPFGDDIQYTDEKPAEHIRLYIYQGADGEFTLYEDEGVNYNYEQGMYAMIPMKYDEATKTLVIGERQGEFPGMLKERTFTVVTVNKEKAQPFDLNAKGVTVKYNGSEQTLKL train_WT_idx003174 train +h2o2 OCC1OC(OC2C(OCC3OC(OC4C(COC5OCC(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)OC(OC5C(CO)OC(O)C(O)C5O)C(O)C4O)C(O)C(O)C3OC3OC(COC4OCC(O)C(O)C4O)C(O)C(O)C3O)OCC(O)C2O)C(O)C(O)C1O MIMNMKNIFYCLLPGLLLGACSNKVYEKTGDSVIVKVQHKETGGPRLVRLQVMGDKLIHVSATADSKFADPQSLIVVPQKKQTSFAVVQNGDTITVSTEEVKASVLASTGEVWFTDKNGELILQENKGGGKTFTPIEVEGTKGYTVCQVFESPEDEAFYGLGQHQADEFNYKGKNEELFQYNTKVSVPFVVSNKNYGILLDSYSFCRFGNPNDYSQLNRIFKLYDKTGQEGALTGTYVPKKGETLVRREDSIYFENLKTIENLPKKLPLMGAKVTYEGEIEPAQTGEFKFILYYAGYVKVYLNNEPVVPERWRTAWNPNSYKFAAHLEAGKRVPLKIEWQPDGGQSYCGLRALTPVNPEEQGKQSWWSEMTKQLDYYFMAGENMDDVISGYRSLTGKSPVMPKWAMGFWQSREKYNTQEEMLGALKGFRDRKIPLDNIVLDWNHWPENAWGSHEFDKARFPDPKAMVDSIHAMHARMMISVWPKFYVTTEHFKEFDENGWMYQQSVKDSLKDWVGPGYHYGFYDAYDPDARKLFWKQMYEHYYPLGIDAWWMDASEPNVRDCTDLEYRKALCGPTALGSSTEFFNAYALMNAEAIYDGQRGVDNNKRVFLLTRSGFAGLQRYSTATWSGDIGTRWEDMKAQISAGLNFAMSGIPYWTMDIGGFCVENRYVAGQKQWNATKTENADYKEWRELNTRWYQFGAFVPLYRAHGQYPFREIWEIAPEGHPAYQSVVYYTKLRYNMMPYIYSLAGMTWFDDYTIMRPLVMDFTADAEVNDIGDQFMFGPSFMVSPVYRYGDRSREIYFPQAEGWYDFYSGKFQAGGERKVIEAPYERIPLYVRAGAIIPFGDDIQYTDEKPAEHIRLYIYQGADGEFTLYEDEGVNYNYEQGMYAMIPMKYDEATKTLVIGERQGEFPGMLKERTFTVVTVNKEKAQPFDLNAKGVTVKYNGSEQTLKL train_WT_idx003175 train +h2o2 CC(O)=N[C@@H]1[C@@H](O)C[C@](Oc2ccc3c(C)cc(=O)oc3c2)(C(=O)O)O[C@H]1C(O)[C@H](O)CO MLPSTVQTLTLLLTSGGVLLSLYVSASLSYLLYSDVLLKFSSTKTTAPTMSLECTNASNAQTVNHSATKEMTFPPPEPEWTYPRLSCQGSTFQKALLISPHRFGEIKGNSAPLIIREPFVACGPKECRHFALTHYAAQPGGYYNGTRKDRNKLRHLVSVKLGKIPTVENSIFHMAAWSGSACHDGREWTYIGVDGPDNDALVKIKYGEAYTDTYHSYAHNILRTQESACNCIGGDCYLMITDGSASGISKCRFLKIREGRIIKEILPTGRVEHTEECTCGFASNKTIECACRDNSYTAKRPFVKLNVETDTAEIRLMCTKTYLDTPRPDDGSIAGPCESNGDKWLGGIKGGFVHQRMASKIGRWYSRTMSKTNRMGMELYVKYDGDPWTDSDALTLSGVMVSIEEPGWYSFGFEIKDKKCDVPCIGIEMVHDGGKDTWHSAATAIYCLMGSGQLLWDTVTGVDMAL train_WT_idx003176 train +h2o2 CC(O)=N[C@@H]1[C@@H](O)C[C@](Oc2ccc3c(C)cc(=O)oc3c2)(C(=O)O)O[C@H]1C(O)[C@H](O)CO MNPNQKIITIGSICMVVGIISLILQIGNIISIWISHSIQTGSQNHTGICNQSIITYKNSTWVNQTYVNISNTNVVAGKGTTSVILAGNSSLCPIRGWAIYSKDNGIRIGSKGDVFVIREPFISCSHLECRTFFLTQGALLNDKHSNGTVKDRSPYRALMSCPVGEAPSPYNSRFESVAWSACACHDGMGWLTIGISGPDDEAVAVLKYNGIITETIKSWRKKILRTQESECVCVNGSCFTIMTDGPSDGPASYKIFKIEKGKVTKSIELDAPNSHYEECSCYPDTGKVMCVCRDNWHGSNRPWVSFDQNLDYQIGYICSGVFGDNPRPKDGKGSCGPVYVDGANGVKGFSYRYGNGVWIGRTKSDSSRQGFEMIWDPNGWTETDSNFFVKQDIVAMTDWSGYSGSFVQHPELTGLDCMRPCFWVELIRGRPKEKTIWTSGSSISFCGVNSDTVDWSWPDGAELPFTIDK train_WT_idx003178 train +h2o2 CC(O)=N[C@@H]1[C@@H](O)C[C@](Oc2ccc3c(C)cc(=O)oc3c2)(C(=O)O)O[C@H]1C(O)[C@H](O)CO MNPNQKIITIGSICMVVGIISLILQIGNIVSIWISHSIQTGNQNHTGTCDQSIITYKNSTWVNQTYVNISNTNVVAGKDTTSVILAGNSSLCPIRGWAIYSKDNGVRIGSKGDVFVIREPFISCSHLECKTFFLTQGALLNDKHSNGTVKDRSPYRALMSCPVGEAPSPYNSRFESVAWSASACHDGMGWLTIGISGPDDGAVAVLKYNGIITETIKSWRKEILRTQESECVCVNGSCFTIMTDGPSGGPASYKIFKIEKGKVTKSIELDAPNSHYEECSCYPDTSKVMCVCRDNWHGSNRPWVSFDQNLDYQMGYICSGVFGDNPRPKDGKGSCGPVNVDGADGVKGFSYRYGNGGWIGRTKSNSSRKGFEMIWDPNGWTDPDSNFLVKQDIVAMTDWSGYSGSFVQHPELTGLDCMRPCFWVELIRGRPKENTIWTSGSSISFCGVNSDTVDWSWPDDAELPLNIDK train_WT_idx003179 train +h2o2 CC(O)=N[C@@H]1[C@@H](O)C[C@](Oc2ccc3c(C)cc(=O)oc3c2)(C(=O)O)O[C@H]1C(O)[C@H](O)CO MNPNQKIITIGSICMAIGIISLILQIGNIVSIWISHSIQTGSQNYTGICNQRIITYENSTWVNQTYVNINNTNVVAGQDTTSVALAGNSSLCPISGWAIYSKDNSIRIGSKGDVFVIREPFISCSHLECRTFFLTQGALLNDKHSNGTVKDRSPYRALMSCPIGEAPSPYNSRFESVAWSASACHDGMGWLTIGISGPDDGAVAVLKYNGIITETIKSWRKRILRTQESECVCVNGSCFTIMTDGPNNGPASYKIFKIEKGKITKSIELDAPNSHYEECSCYPDAGTVMCVCRDNWHGSNRPWVSFNQNLDYQIGYICSGVFGDNPRPKDGKGSCGPVTVDGADGVKGFSYRYGNGVWIGRTKSNSSRRGFEMIWDPNGWTDTDSKFLVKQDVVAMTDWSGYSGSFVQHPELTGLDCMRPCFWVELIRGRPRENTTIWTSGSSISFCGVNGDTANWSWPDGAELPFTIDK train_WT_idx003180 train +h2o2 CC(O)=N[C@@H]1[C@@H](O)C[C@](Oc2ccc3c(C)cc(=O)oc3c2)(C(=O)O)O[C@H]1C(O)[C@H](O)CO MNPNQKIITIGSISMAIGIISLILQIGNIISIWASHSIQTGSQNHTGICNQRIITYENSTWVNQTYVNINNTNVVAGKDKTSVTLAGNSSLCPIRGWAIYTKDNSIRIGSKGDVFVIREPFISCSHLECRTFFLTQGALLNDKHSNGTVKDRSPYRALMSCPLGEAPSPYNSRFESVAWSASACHDGMGWLTIGISGPDNGAVAVLKYNGIITETIKSWKKRILRTQESECVCVNGSCFTIMTDGPSNGAASYRIFKIEKGKVTKSIELDAPNYHYEECSCYPDTGTVMCVCRDNWHGSNRPWVSFNQNLDYQIGYICSGVFGDNPRPKDGEGSCNPVTVDGADGVKGFSYRYGNGVWIGRTKSNRLRKGFEMIWDPNGWTDTDSDFSVKQDVVAMTDWSGYSGSFVQHPELTGLDCMRPCFWVELIRGRPRENTTIWTSGSSISFCGVNSDTANWSWPDGAELPFTIDK train_WT_idx003181 train +h2o2 [Ca+2] MNPNQKIITIGSICLVVGLISLILQIGNIISIWISHSIQTGSQNHTGICNQNIITYKNSTWVKDTTSVILTGNSSLCPIRGWAIYSKDNSIRIGSKGDVFVIREPFISCSHLECRTFFLTQGALLNDKHSNGTVKDRSPYRALMSCPVGEAPSPYNSRFESVAWSASACHDGMGWLTIGISGPDNGAVAVLKYNGIITETIKSWRKKILRTQESECACVNGSCFTIMTDGPSDGLASYKIFKIEKGKVTKSIELNAPNSHYEECSCYPDTGKVMCVCRDNWHGSNRPWVSFDQNLDYQIGYICSGVFGDNPRPEDGTGSCGPVYVDGANGVKGFSYRYGNGVWIGRTKSHSSRHGFEMIWDPNGWTETDSKFSVRQDVVAMTDWSGYSGSFVQHPELTGLDCMRPCFWVELIRGRPKEKTIWTSASSISFCGVNSDTVDWSWPDGAELPFSIDK train_WT_idx003182 train +h2o2 CC(O)=N[C@@H]1[C@@H](O)C[C@](Oc2ccc3c(C)cc(=O)oc3c2)(C(=O)O)O[C@H]1C(O)[C@H](O)CO MEEVTTCSFNSPLFRQEDDRGITYRIPALLYIPPTHTFLAFAEKRSTRRDEDALHLVLRRGLRIGQLVQWGPLKPLMEATLPGHRTMNPCPVWEQKSGCVFLFFICVRGHVTERQQIVSGRNAARLCFIYSQDAGCSWSEVRDLTEEVIGSELKHWATFAVGPGHGIQLQSGRLVIPAYTYYIPSWFFCFQLPCKTRPHSLMIYSDDLGVTWHHGRLIRPMVTVECEVAEVTGRAGHPVLYCSARTPNRCRAEALSTDHGEGFQRLALSRQLCEPPHGCQGSVVSFRPLEIPHRCQDSSSKDAPTIQQSSPGSSLRLEEEAGTPSESWLLYSHPTSRKQRVDLGIYLNQTPLEAACWSRPWILHCGPCGYSDLAALEEEGLFGCLFECGTKQECEQIAFRLFTHREILSHLQGDCTSPGRNPSQFKSN train_WT_idx003183 train +h2o2 CC(O)=N[C@@H]1[C@@H](O)C[C@](Oc2ccc3c(C)cc(=O)oc3c2)(C(=O)O)O[C@H]1C(O)[C@H](O)CO MASLPVLQKESVFQSGAHAYRIPALLYLPGQQSLLAFAEQRASKKDEHAELIVLRRGDYDAPTHQVQWQAQEVVAQARLDGHRSMNPCPLYDAQTGTLFLFFIAIPGQVTEQQQLQTRANVTRLCQVTSTDHGRTWSSPRDLTDAAIGPAYREWSTFAVGPGHCLQLHDRARSLVVPAYAYRKLHPIQRPIPSAFCFLSHDHGRTWARGHFVAQDTLECQVAEVETGEQRVVTLNARSHLRARVQAQSTNDGLDFQESQLVKKLVEPPPQGCQGSVISFPSPRSGPGSPAQWLLYTHPTHSWQRADLGAYLNPRPPAPEAWSEPVLLAKGSCAYSDLQSMGTGPDGSPLFGCLYEANDYEEIVFLMFTLKQAFPAEYLPQ train_WT_idx003184 train +nitrite O=C1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccccc2N1O MALLVGGTLNPTTHLSLRSRAGRNSENVWLRSAASSQTSKGRFCNLTVRAGTPSKPSEPIGPVFTKLKPWQIPKRDWFSKDFLFGASTSAYQIEGAWNEDGKGPSTWDHFCHTYPERISDGTNGDVAANSYHMYEEDVKALKDMGMKVYRFSISWSRILPNGTGKPNQKGIDYYNNLINSLIRHGIVPYVTIWHWDTPQALEDKYGGFLDKQIVNDYKYFAELCFQSFGDRVKNWFTFNEPHTYCCFSYGEGIHAPGRCSPGLDCAVPEGDSLREPYTAGHHILLAHAEAVELFKAHYNKHGDSKIGMAFDVMGYEPYQDSFLDDQARERSIDYNMGWFLEPVVRGDYPFSMRSLIGDRLPMFTKEEQEKLGSLCDIMGLNYYTSRFSKHVDISSDYTPTLNTDDAYASSETTGSDGNEIGPITGTYWIYMYPKGLTDLLLIMKEKYGNPPIFITENGIADVEGDPEMPDPLDDWKRLDYLQRHISAVKDAIDQGADVRGHFTWGLIDNFEWGSGYSSRFGLVYIDKEDGNKRKLKKSAKWFAKFNSVPKTLLKTTNNNATVTASVSV train_WT_idx003188 train +nitrite O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO MKNQFQYCCIVILSVVMLFVSLLIPQASSAAVNGKGMNPDYKAYLMAPLKKIPEVTNWETFENDLRWAKQNGFYAITVDFWWGDMEKNGDQQFDFSYAQRFAQSVKNAGMKMIPIISTHQCGGNVGDDCNVPIPSWVWNQKSDDSLYFKSETGTVNKETLNPLASDVIRKEYGELYTAFAAAMKPYKDVIAKIYLSGGPAGELRYPSYTTSDGTGYPSRGKFQAYTEFAKSKFRLWVLNKYGSLNEVNKAWGTKLISELAILPPSDGEQFLMNGYLSMYGKDYLEWYQGILENHTKLIGELAHNAFDTTFQVPIGAKIAGVHWQYNNPTIPHGAEKPAGYNDYSHLLDAFKSAKLDVTFTCLEMTDKGSYPEYSMPKTLVQNIATLANEKGIVLNGENALSIGNEEEYKRVAEMAFNYNFAGFTLLRYQDVMYNNSLMGKFKDLLGVTPVMQTIVVKNVPTTIGDTVYITGNRAELGSWDTKQYPIQLYYDSHSNDWRGNVVLPAERNIEFKAFIKSKDGTVKSWQTIQQSWNPVPLKTTSHTSSW train_WT_idx003189 train +nitrite O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO MKNQFQYCCIVILSVVMLFVSLLIPQASSAAVNGKGMNPDYKAYLMAPLKKIPEVTNWETFENDLRWAKQNGFYAITVDFWWGDMEKNGDQQFDFSYAQRFAQSVKNAGMKMIPIISTHQCGGNVGDDCNVPIPSWVWNQKSDDSLYFKSETGTVNKETLNPLASDVIRKEYGELYTAFAAAMKPYKDVIAKIYLSGGPAGELRYPSYTTSDGTGYPSRGKFQAYTEFAKSKFRLWVLNKYGSLNEVNKAWGTKLISELAILPPSDGEQFLMNGYLSMYGKDYLEWYQGILENHTKLIGELAHNAFDTTFQVPIGAKIAGVHWQYNNPTIPHGAEKPAGYNDYSHLLDAFKSAKLDVTFTCLEMTDKGSYPEYSMPKTLVQNIATLANEKGIVLNGENALSIGNEEEYKRVAEMAFNYNFAGFTLLRYQDVMYNNSLMGKFKDLLGVTPVMQTIVVKNVPTTIGDTVYITGNRAELGSWDTKQYPIQLYYDSHSNDWRGNVVLPAERNIEFKAFIKSKDGTVKSWQTIQQSWNPVPLKTTSHTSSW train_WT_idx003190 train +h2o2 O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO MKFFFSSSFLLVFTICIIGCVNLVYTAPTKIGNGYSLIAIEESPDGGLIGYLKVKKKNNIYGPDIPNLQLYVKHETDNRLRIHITDADKQRWEVPYNLLPRESPPSLKQTIGKSRKGQFSLLSNQEYSGNELMFSYTSDPFSFSVKRKSNGQTLFNSSSEDSDPYSNLVFKDQYLEISTKLPKDASLYGLGENTQPHGIKIYPNDPYTLYTTDQSSINLNMDLYGSHPMYMDLRNVNGEAYAHAVLLMNSNGMDVFYRGDSLTYKVIGGVLDFYFFSGPTPLAVVDQYTDFIGRPAPMPYWSFGFHQCRWGYHNLSVIEDVIANYKKAKIPLDVIWNDDDHMDGKKDFTLHPINYPGPKLRAFLEKIHAEGMHYIVINDPGIGVNKSYGTYQRGLANDVFIKYEGKPFLAQVWPGAVHFPDFLNPKTVEWWGDEIRRFHELAPIDGLWIDMNEVSNFCNGLCTIPEGRICPNGTGPGWICCLDCKNVTKTKWDDPPYKINASGIQAPIGYKTIATSATHYNGVREYDAHSLYGFSETIATHKGLQAIEGKRPFILTRATFVGSGHYAAHWTGDNKGTWEDLKYSISTVLNFGIFGVPMVGSDICGFYPAAPPLEELCNRWIQVGAFYPFSRDHANYYSPRQELYQWKSVTKSSRNALGMRYKLLPYLYTLSYEAHKTGAPIVRPLFFTFPNIPELYELSTQFLVGSNVMVSPVLEKAKTKVSALFPPGTWYSLFDMTQVIVTKEPHYRSLDAPLHVVNVHLYQNTILPMQRGGMLTKEARMTPFTIIVAFPLGASEGVAKGNLFLDDDELPEMKLGNGKSTYMDFHATTSNGTVKIWSEVQESKYALDKGWYIEKVTVLGLNGIGGAFDILVDGSKVEDTSKLEFETEEHKFIDKLEEGGHKKSMMLDIKGLELPIGKNFAMSWKMGI train_WT_idx003192 train +h2o2 O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO MKFFFSSSFLLVFTICIIGCVNLVYTAPTKIGNGYSLIAIEESPDGGLIGYLKVKKKNNIYGPDIPNLQLYVKHETDNRLRIHITDADKQRWEVPYNLLPRESPPSLKQTIGKSRKGQFSLLSNQEYSGNELMFSYTSDPFSFSVKRKSNGQTLFNSSSEDSDPYSNLVFKDQYLEISTKLPKDASLYGLGENTQPHGIKIYPNDPYTLYTTDQSSINLNMDLYGSHPMYMDLRNVNGEAYAHAVLLMNSNGMDVFYRGDSLTYKVIGGVLDFYFFSGPTPLAVVDQYTDFIGRPAPMPYWSFGFHQCRWGYHNLSVIEDVIANYKKAKIPLDVIWNDDDHMDGKKDFTLHPINYPGPKLRAFLEKIHAEGMHYIVINDPGIGVNKSYGTYQRGLANDVFIKYEGKPFLAQVWPGAVHFPDFLNPKTVEWWGDEIRRFHELAPIDGLWIDMNEVSNFCNGLCTIPEGRICPNGTGPGWICCLDCKNVTKTKWDDPPYKINASGIQAPIGYKTIATSATHYNGVREYDAHSLYGFSETIATHKGLQAIEGKRPFILTRATFVGSGHYAAHWTGDNKGTWEDLKYSISTVLNFGIFGVPMVGSDICGFYPAAPPLEELCNRWIQVGAFYPFSRDHANYYSPRQELYQWKSVTKSSRNALGMRYKLLPYLYTLSYEAHKTGAPIVRPLFFTFPNIPELYELSTQFLVGSNVMVSPVLEKAKTKVSALFPPGTWYSLFDMTQVIVTKEPHYRSLDAPLHVVNVHLYQNTILPMQRGGMLTKEARMTPFTIIVAFPLGASEGVAKGNLFLDDDELPEMKLGNGKSTYMDFHATTSNGTVKIWSEVQESKYALDKGWYIEKVTVLGLNGIGGAFDILVDGSKVEDTSKLEFETEEHKFIDKLEEGGHKKSMMLDIKGLELPIGKNFAMSWKMGI train_WT_idx003193 train +h2o2 O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO MKFFFSSSFLLVFTICIIGCVNLVYTAPTKIGNGYSLIAIEESPDGGLIGYLKVKKKNNIYGPDIPNLQLYVKHETDNRLRIHITDADKQRWEVPYNLLPRESPPSLKQTIGKSRKGQFSLLSNQEYSGNELMFSYTSDPFSFSVKRKSNGQTLFNSSSEDSDPYSNLVFKDQYLEISTKLPKDASLYGLGENTQPHGIKIYPNDPYTLYTTDQSSINLNMDLYGSHPMYMDLRNVNGEAYAHAVLLMNSNGMDVFYRGDSLTYKVIGGVLDFYFFSGPTPLAVVDQYTDFIGRPAPMPYWSFGFHQCRWGYHNLSVIEDVIANYKKAKIPLDVIWNDDDHMDGKKDFTLHPINYPGPKLRAFLEKIHAEGMHYIVINDPGIGVNKSYGTYQRGLANDVFIKYEGKPFLAQVWPGAVHFPDFLNPKTVEWWGDEIRRFHELAPIDGLWIDMNEVSNFCNGLCTIPEGRICPNGTGPGWICCLDCKNVTKTKWDDPPYKINASGIQAPIGYKTIATSATHYNGVREYDAHSLYGFSETIATHKGLQAIEGKRPFILTRATFVGSGHYAAHWTGDNKGTWEDLKYSISTVLNFGIFGVPMVGSDICGFYPAAPPLEELCNRWIQVGAFYPFSRDHANYYSPRQELYQWKSVTKSSRNALGMRYKLLPYLYTLSYEAHKTGAPIVRPLFFTFPNIPELYELSTQFLVGSNVMVSPVLEKAKTKVSALFPPGTWYSLFDMTQVIVTKEPHYRSLDAPLHVVNVHLYQNTILPMQRGGMLTKEARMTPFTIIVAFPLGASEGVAKGNLFLDDDELPEMKLGNGKSTYMDFHATTSNGTVKIWSEVQESKYALDKGWYIEKVTVLGLNGIGGAFDILVDGSKVEDTSKLEFETEEHKFIDKLEEGGHKKSMMLDIKGLELPIGKNFAMSWKMGI train_WT_idx003194 train +h2o2 O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO MRFQQLLPWAAALTGCVVAQSQAGVDPLDRPGNDLYVKDLSNCTGYKVTKHWKTRSGFYADLALAGPACNVYGIDLPKLKLEVEYQTDERLHVKILDTNNTVYQVPDSVFPRPGFGQWCSPKNSKLKFDFKPDPFSFTVSRTDTGEVLFDTTGTKLVFENQYLYLKTHLPQNPHLYGLGEHSDSFMLNTTNYTRTIYTRDAYGTPQGQNLYGAHPIYFDHRQDGTHGVFLLNSNGMDIYIDNEGGQFLEYNIIGGVFDFYFIAGPSPQDVARQYAEIVQPPLMVPYWGLGFHQCRYGYQDVYEVAAVTANYSVHDIPLETIWTDIDYMDRRRIFTLDPERFPPELVKDLVDTLHARDQHYIVMVDPAVYYSEPNPALDAGLKYDAFMKELNGTHYQGVVWAGPSYFPDWFHPNAQEYWTEQFLNFFDGVNGPDIDALWIDMNEPANFYNRPYPGNNTTPEEFAEANDNPPEPPAVRDGPDAPIPGFPDSLQPNFASGQTNEKRAVVTVERRARSQSHRQLGAGRWRSAVRHWPRDPKAGWQHGRKSGSGCGPHECRGLPNRELIRPPYMIQNGAGPTLADNTADTDIVQSGGYVQYDTHSLYGAMMSTHSHNAMRARRPDDRALVITRSTFAGSGKDVSHWLGDNISDWLSYRLSISQILQFASLYQIPVVGPDVCGFGGNVTETLCARWATLGSFYTFFRNHAEIFANPQEFYRWPIVAEAARNGIAIRYQLLDYIYTAIYKQTQTGTPSLNPLFFNYPFDQNTYGIDLQFFYGPGILVSPVTEENSTSVSYYLPDDIFYEWGTGKPVRGHGEYVSAEVDVTHITVHYKGGLVYPQRIESANTTTALRQKGFNIVIAPGLDGSAHGELYLDDGLSQVQDKVSEIDFSYVDGVFEMKGSFEYDPGVGIERITILGVGAKPEVAAEDAEVEYDEENQKLVLHVDVPLTRKSSIKIA train_WT_idx003195 train +h2o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train_WT_idx003196 train +h2o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train_WT_idx003197 train +h2o2 O=C[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@H](O)CO MRFQQLLPWAAALTGCVVAQSQAGVDPLDRPGNDLYVKDLSNCTGYKVTKHWKTRSGFYADLALAGPACNVYGIDLPKLKLEVEYQTDERLHVKILDTNNTVYQVPDSVFPRPGFGQWCSPKNSKLKFDFKPDPFSFTVSRTDTGEVLFDTTGTKLVFENQYLYLKTHLPQNPHLYGLGEHSDSFMLNTTNYTRTIYTRDAYGTPQGQNLYGAHPIYFDHRQDGTHGVFLLNSNGMDIYIDNEGGQFLEYNIIGGVFDFYFIAGPSPQDVARQYAEIVQPPLMVPYWGLGFHQCRYGYQDVYEVAAVTANYSVHDIPLETIWTDIDYMDRRRIFTLDPERFPPELVKDLVDTLHARDQHYIVMVDPAVYYSEPNPALDAGLKYDAFMKELNGTHYQGVVWAGPSYFPDWFHPNAQEYWTEQFLNFFDGVNGPDIDALWIDMNEPANFYNRPYPGNNTTPEEFAEANDNPPEPPAVRDGPDAPIPGFPDSLQPNFASGQTNEKRAVVTVERRARSQSHRQLGAGRWRSAVRHWPRDPKAGWQHGRKSGSGCGPHECRGLPNRELIRPPYMIQNGAGPTLADNTADTDIVQSGGYVQYDTHSLYGAMMSTHSHNAMRARRPDDRALVITRSTFAGSGKDVSHWLGDNISDWLSYRLSISQILQFASLYQIPVVGPDVCGFGGNVTETLCARWATLGSFYTFFRNHAEIFANPQEFYRWPIVAEAARNGIAIRYQLLDYIYTAIYKQTQTGTPSLNPLFFNYPFDQNTYGIDLQFFYGPGILVSPVTEENSTSVSYYLPDDIFYEWGTGKPVRGHGEYVSAEVDVTHITVHYKGGLVYPQRIESANTTTALRQKGFNIVIAPGLDGSAHGELYLDDGLSQVQDKVSEIDFSYVDGVFEMKGSFEYDPGVGIERITILGVGAKPEVAAEDAEVEYDEENQKLVLHVDVPLTRKSSIKIA train_WT_idx003199 train +h2o2 O=[N+]([O-])c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 MRFQQLLPWAAALTGCVVAQSQAGVDPLDRPGNDLYVKDLSNCTGYKVTKHWKTRSGFYADLALAGPACNVYGIDLPKLKLEVEYQTDERLHVKILDTNNTVYQVPDSVFPRPGFGQWCSPKNSKLKFDFKPDPFSFTVSRTDTGEVLFDTTGTKLVFENQYLYLKTHLPQNPHLYGLGEHSDSFMLNTTNYTRTIYTRDAYGTPQGQNLYGAHPIYFDHRQDGTHGVFLLNSNGMDIYIDNEGGQFLEYNIIGGVFDFYFIAGPSPQDVARQYAEIVQPPLMVPYWGLGFHQCRYGYQDVYEVAAVTANYSVHDIPLETIWTDIDYMDRRRIFTLDPERFPPELVKDLVDTLHARDQHYIVMVDPAVYYSEPNPALDAGLKYDAFMKELNGTHYQGVVWAGPSYFPDWFHPNAQEYWTEQFLNFFDGVNGPDIDALWIDMNEPANFYNRPYPGNNTTPEEFAEANDNPPEPPAVRDGPDAPIPGFPDSLQPNFASGQTNEKRAVVTVERRARSQSHRQLGAGRWRSAVRHWPRDPKAGWQHGRKSGSGCGPHECRGLPNRELIRPPYMIQNGAGPTLADNTADTDIVQSGGYVQYDTHSLYGAMMSTHSHNAMRARRPDDRALVITRSTFAGSGKDVSHWLGDNISDWLSYRLSISQILQFASLYQIPVVGPDVCGFGGNVTETLCARWATLGSFYTFFRNHAEIFANPQEFYRWPIVAEAARNGIAIRYQLLDYIYTAIYKQTQTGTPSLNPLFFNYPFDQNTYGIDLQFFYGPGILVSPVTEENSTSVSYYLPDDIFYEWGTGKPVRGHGEYVSAEVDVTHITVHYKGGLVYPQRIESANTTTALRQKGFNIVIAPGLDGSAHGELYLDDGLSQVQDKVSEIDFSYVDGVFEMKGSFEYDPGVGIERITILGVGAKPEVAAEDAEVEYDEENQKLVLHVDVPLTRKSSIKIA train_WT_idx003200 train +h2o2 OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O MWWKEAVIYQVYPRSFQDTNGDGVGDLEGVRRRLPYLKSLGVDALWLSPFYKSPMKDFGYDVADYCDVDPVFGTLQDFDRLLEEAHALGLKVLVDLVPNHTSSEHPWFLESRASRNSPKRDWYIWKDPAPDGGPPNNWQSFFGGPAWTLDEATGQYYLHQFLPEQPDLNWRNPEVREAIYEVMRFWLRRGVDGFRVDVLWLLAEDLLFRDEPGNPDWRPGMWDRGRHLHIFTEDQPETYAYVREMRQVLDEFSEPGRERVMVGEIYLPYPQLVRYYQAGCHLPFNFHLIFRGLPDWRPENLARIVEEYESLLTRWDWPNWVLGNHDQPRLASRLGEAQARVAAMLLFTLRGTPTWYYGDEIGMKNGEIPPEKVQDPAALRQKDRLGEHNLPPGRDPERTPMQWDDTPFAGFSTVEPWLPVNPDYKTRNVAAQEQDPRSMLHLVRRLIALRKDPDLLYGAYRTYRAREGVYAYLRGEGWLVALNLTEKEKALELPRGGRVVLSTHLDREERVGERLFLRPDEGVAVRLD train_WT_idx003201 train +h2o2 OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O MWWKEAVIYQVYPRSFQDTNGDGVGDLEGVRRRLPYLKSLGVDALWLSPFYKSPMKDFGYDVADYCDVDPVFGTLQDFDRLLEEAHALGLKVLVDLVPNHTSSEHPWFLESRASRNSPKRDWYIWKDPAPDGGPPNNWQSFFGGPAWTLDEATGQYYLHQFLPEQPDLNWRNPEVREAIYEVMRFWLRRGVDGFRVDVLWLLAEDLLFRDEPGNPDWRPGMWDRGRHLHIFTEDQPETYAYVREMRQVLDEFSEPGRERVMVGEIYLPYPQLVRYYQAGCHLPFNFHLIFRGLPDWRPENLARIVEEYESLLTRWDWPNWVLGNHDQPRLASRLGEAQARVAAMLLFTLRGTPTWYYGDEIGMKNGEIPPEKVQDPAALRQKDRLGEHNLPPGRDPERTPMQWDDTPFAGFSTVEPWLPVNPDYKTRNVAAQEQDPRSMLHLVRRLIALRKDPDLLYGAYRTYRAREGVYAYLRGEGWLVALNLTEKEKALELPRGGRVVLSTHLDREERVGERLFLRPDEGVAVRLD train_WT_idx003202 train +h2o2 [Ca+2] MWWKEAVIYQVYPRSFQDTNGDGVGDLEGVRRRLPYLKSLGVDALWLSPFYKSPMKDFGYDVADYCDVDPVFGTLQDFDRLLEEAHALGLKVLVDLVPNHTSSEHPWFLESRASRNSPKRDWYIWKDPAPDGGPPNNWQSFFGGPAWTLDEATGQYYLHQFLPEQPDLNWRNPEVREAIYEVMRFWLRRGVDGFRVDVLWLLAEDLLFRDEPGNPDWRPGMWDRGRHLHIFTEDQPETYAYVREMRQVLDEFSEPGRERVMVGEIYLPYPQLVRYYQAGCHLPFNFHLIFRGLPDWRPENLARIVEEYESLLTRWDWPNWVLGNHDQPRLASRLGEAQARVAAMLLFTLRGTPTWYYGDEIGMKNGEIPPEKVQDPAALRQKDRLGEHNLPPGRDPERTPMQWDDTPFAGFSTVEPWLPVNPDYKTRNVAAQEQDPRSMLHLVRRLIALRKDPDLLYGAYRTYRAREGVYAYLRGEGWLVALNLTEKEKALELPRGGRVVLSTHLDREERVGERLFLRPDEGVAVRLD train_WT_idx003203 train +h2o2 O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO MKAVIVFCLMALSIVDAAWKPLPENLKEDLIVYQVYPRSFKDSNGDGIGDIEGIKEKLDHFLEMGVDMFWLSPIYPSPMVDFGYDISNYTDVHPIFGTISDLDNLVSAAHEKGLKIILDFVPNHTSDQHEWFQLSLKNIEPYNNYYIWHPGKIVNGKRVPPTNWVGVFGGSAWSWREERQAYYLHQFAPEQPDLNYYNPVVLDDMQNVLRFWLRRGFDGFRVDALPYICEDMRFLDEPLSGETNDPNKTEYTLKIYTHDIPETYNVVRKFRDVLDEFPQPKHMLIEAYTNLSMTMKYYDYGADFPFNFAFIKNVSRDSNSSDFKKLVDNWMTYMPPSGIPNWVPGNHDQLRLVSRFGEEKARMITTMSLLLPGVAVNYYGDEIGMSDTYISWEDTQDPQGCGAGKENYQTMSRDPARTPFQWDDSVSAGFSSSSNTWLRVNENYKTVNLAAEKKDKNSFFNMFKKFASLKKSPYFKEANLNTRMLNDNVFAFSRETEDNGSLYAILNFSNEEQIVDLKAFNNVPKKLNMFYNNFNSDIKSISNNEQVKVSALGFFILISQDAKFGNF train_WT_idx003205 train +h2o2 OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)OC(O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O MKAVIVFCLMALSIVDAAWKPLPENLKEDLIVYQVYPRSFKDSNGDGIGDIEGIKEKLDHFLEMGVDMFWLSPIYPSPMVDFGYDISNYTDVHPIFGTISDLDNLVSAAHEKGLKIILDFVPNHTSDQHEWFQLSLKNIEPYNNYYIWHPGKIVNGKRVPPTNWVGVFGGSAWSWREERQAYYLHQFAPEQPDLNYYNPVVLDDMQNVLRFWLRRGFDGFRVDALPYICEDMRFLDEPLSGETNDPNKTEYTLKIYTHDIPETYNVVRKFRDVLDEFPQPKHMLIEAYTNLSMTMKYYDYGADFPFNFAFIKNVSRDSNSSDFKKLVDNWMTYMPPSGIPNWVPGNHDQLRLVSRFGEEKARMITTMSLLLPGVAVNYYGDEIGMSDTYISWEDTQDPQGCGAGKENYQTMSRDPARTPFQWDDSVSAGFSSSSNTWLRVNENYKTVNLAAEKKDKNSFFNMFKKFASLKKSPYFKEANLNTRMLNDNVFAFSRETEDNGSLYAILNFSNEEQIVDLKAFNNVPKKLNMFYNNFNSDIKSISNNEQVKVSALGFFILISQDAKFGNF train_WT_idx003206 train +h2o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train_WT_idx003207 train +h2o2 O=[N+]([O-])c1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1 MPSVKIGIIGAGSAVFSLRLVSDLCKTPGLSGSTVTLMDIDEERLDAILTIAKKYVEEVGADLKFEKTMNLDDVIIDADFVINTAMVGGHTYLEKVRQIGEKYGYYRGIDAQEFNMVSDYYTFSNYNQLKYFVDIARKIEKLSPKAWYLQAANPIFEGTTLVTRTVPIKAVGFCHGHYGVMEIVEKLGLEEEKVDWQVAGVNHGIWLNRFRYNGGNAYPLLDKWIEEKSKDWKPENPFNDQLSPAAIDMYRFYGVMPIGDTVRNSSWRYHRDLETKKKWYGEPWGGADSEIGWKWYQDTLGKVTEITKKVAKFIKENPSVRLSDLGSVLGKDLSEKQFVLEVEKILDPERKSGEQHIPFIDALLNDNKARFVVNIPNKGIIHGIDDDVVVEVPALVDKNGIHPEKIEPPLPDRVVKYYLRPRIMRMEMALEAFLTGDIRIIKELLYRDPRTKSDEQVEKVIEEILALPENEEMRKHYLKR train_WT_idx003210 train +h2o2 O[C@@H](CS)[C@@H](O)CS MATKIVLVGAGSAQFGYGTLGDIFQSRALYGSEIILHDINPVALAVTEKTAKDFLAKEDLPFIVSATTDRRTALRGAEFVIISIEVGDRFALWDLDWQIPQQYGIQQVYGENGGPGGLFHSLRIIPPILDICADVADICPDAWIFNYSNPMSRICTTVHRRFPELNFVGMCHEIASLERYLPEMLNTSFDNLSLRAGGLNHFSVLLDARYKDSGKDAYADVRAKAPDYFASLPGYSDILAYTRQHGKLVDTEGSTERHALGGKDSSYPWADRTLFKEILEKFHCMPITVDSHFGEYISWAGEVSDHRGILDFYTFYRNYLGGVQPKIELKLKERVVSIMEGILTDSGYEEAAVNIPNRGFIKQLPEFIAVEVPAIIDRKGVHGIQVDIPPGIGGLLSNQIAIHDLTAEAIIAGSRDLVIQALLVDSVNNQCRAIPELVDVMISRQQPWLNYLK train_WT_idx003211 train +h2o2 O=C(CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@H](O)CO MATKIVLVGAGSAQFGYGTLGDIFQSRALYGSEIILHDINPVALAVTEKTAKDFLAKEDLPFIVSATTDRRTALRGAEFVIISIEVGDRFALWDLDWQIPQQYGIQQVYGENGGPGGLFHSLRIIPPILDICADVADICPDAWIFNYSNPMSRICTTVHRRFPELNFVGMCHEIASLERYLPEMLNTSFDNLSLRAGGLNHFSVLLDARYKDSGKDAYADVRAKAPDYFASLPGYSDILAYTRQHGKLVDTEGSTERHALGGKDSSYPWADRTLFKEILEKFHCMPITVDSHFGEYISWAGEVSDHRGILDFYTFYRNYLGGVQPKIELKLKERVVSIMEGILTDSGYEEAAVNIPNRGFIKQLPEFIAVEVPAIIDRKGVHGIQVDIPPGIGGLLSNQIAIHDLTAEAIIAGSRDLVIQALLVDSVNNQCRAIPELVDVMISRQQPWLNYLK train_WT_idx003213 train +h2o2 N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MATKIVLVGAGSAQFGYGTLGDIFQSRALYGSEIILHDINPVALAVTEKTAKDFLAKEDLPFIVSATTDRRTALRGAEFVIISIEVGDRFALWDLDWQIPQQYGIQQVYGENGGPGGLFHSLRIIPPILDICADVADICPDAWIFNYSNPMSRICTTVHRRFPELNFVGMCHEIASLERYLPEMLNTSFDNLSLRAGGLNHFSVLLDARYKDSGKDAYADVRAKAPDYFASLPGYSDILAYTRQHGKLVDTEGSTERHALGGKDSSYPWADRTLFKEILEKFHCMPITVDSHFGEYISWAGEVSDHRGILDFYTFYRNYLGGVQPKIELKLKERVVSIMEGILTDSGYEEAAVNIPNRGFIKQLPEFIAVEVPAIIDRKGVHGIQVDIPPGIGGLLSNQIAIHDLTAEAIIAGSRDLVIQALLVDSVNNQCRAIPELVDVMISRQQPWLNYLK train_WT_idx003214 train +h2o2 O=C(CO)[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O MATKIVLVGAGSAQFGYGTLGDIFQSRALYGSEIILHDINPVALAVTEKTAKDFLAKEDLPFIVSATTDRRTALRGAEFVIISIEVGDRFALWDLDWQIPQQYGIQQVYGENGGPGGLFHSLRIIPPILDICADVADICPDAWIFNYSNPMSRICTTVHRRFPELNFVGMCHEIASLERYLPEMLNTSFDNLSLRAGGLNHFSVLLDARYKDSGKDAYADVRAKAPDYFASLPGYSDILAYTRQHGKLVDTEGSTERHALGGKDSSYPWADRTLFKEILEKFHCMPITVDSHFGEYISWAGEVSDHRGILDFYTFYRNYLGGVQPKIELKLKERVVSIMEGILTDSGYEEAAVNIPNRGFIKQLPEFIAVEVPAIIDRKGVHGIQVDIPPGIGGLLSNQIAIHDLTAEAIIAGSRDLVIQALLVDSVNNQCRAIPELVDVMISRQQPWLNYLK train_WT_idx003215 train +h2o2 O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 MGRIKSSSGRCSTARLEAVAVLVVVFGVASSSLRGCIAQQSGGGLTRGSFPEGFVFGTASAAYQYEGAVKEDGRGQTIWDTFAHTFGKITDFSNADVAVDQYHRFEEDIQLMADMGMDAYRFSIAWSRIYPNGVGQVNQAGIDHYNKLIDALLAKGIQPYVTLYHWDLPQALEDKYKGWLDRQIVDDFAAYAETCFREFGDRVKHWITLNEPHTVAIQGYDAGLQAPGRCSVLLHLYCKAGNSGTEPYVVAHHFILAHAAAASIYRTKYKATQNGQLGIAFDVMWFEPMSNTTIDIEAAKRAQEFQLGWFADPFFFGDYPATMRARVGERLPRFTADEAAVVKGALDFVGINHYTTYYTRHNNTNIIGTLLNNTLADTGTVSLPFKNGKPIGDRANSIWLYIVPRGMRSLMNYVKERYNSPPVYITENGMDDSNNPFISIKDALKDSKRIKYHNDYLTNLAASIKEDGCDVRGYFAWSLLDNWEWAAGYSSRFGLYFVDYKDNLKRYPKNSVQWFKALLKT train_WT_idx003216 train +h2o2 CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O MGRIKSSSGRCSTARLEAVAVLVVVFGVASSSLRGCIAQQSGGGLTRGSFPEGFVFGTASAAYQYEGAVKEDGRGQTIWDTFAHTFGKITDFSNADVAVDQYHRFEEDIQLMADMGMDAYRFSIAWSRIYPNGVGQVNQAGIDHYNKLIDALLAKGIQPYVTLYHWDLPQALEDKYKGWLDRQIVDDFAAYAETCFREFGDRVKHWITLNEPHTVAIQGYDAGLQAPGRCSVLLHLYCKAGNSGTEPYVVAHHFILAHAAAASIYRTKYKATQNGQLGIAFDVMWFEPMSNTTIDIEAAKRAQEFQLGWFADPFFFGDYPATMRARVGERLPRFTADEAAVVKGALDFVGINHYTTYYTRHNNTNIIGTLLNNTLADTGTVSLPFKNGKPIGDRANSIWLYIVPRGMRSLMNYVKERYNSPPVYITENGMDDSNNPFISIKDALKDSKRIKYHNDYLTNLAASIKEDGCDVRGYFAWSLLDNWEWAAGYSSRFGLYFVDYKDNLKRYPKNSVQWFKALLKT train_WT_idx003218 train +h2o2 OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O MSAAKLPKSFVWGYATAAYQIEGSPDKDGREPSIWDTFCKAPGKIADGSSGDVATDSYNRWREDVQLLKSYGVKAYRFSLSWSRIIPKGGRSDPVNGAGIKHYRTLIEELVKEGITPFVTLYHWDLPQALDDRYGGWLNKEEAIQDFTNYAKLCFESFGDLVQNWITFNEPWVISVMGYGNGIFAPGHVSNTEPWIVSHHIILAHAHAVKLYRDEFKEKQGGQIGITLDSHWLIPYDDTDASKEATLRAMEFKLGRFANPIYKGEYPPRIKKILGDRLPEFTPEEIELVKGSSDFFGLNTYTTHLVQDGGSDELAGFVKTGHTRADGTQLGTQSDMGWLQTYGPGFRWLLNYLWKAYDKPVYVTENGFPVKGENDLPVEQAVDDTDRQAYYRDYTEALLQAVTEDGADVRGYFGWSLLDNFEWAEGYKVRFGVTHVDYETQKRTPKKSAEFLSRWFKEHIEE train_WT_idx003219 train +h2o2 Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12 MAFPAGFGWAAATAAYQVEGGWDADGKGPCVWDTFTHQGGERVFKNQTGDVACGSYTLWEEDLKCIKQLGLTHYRFSLSWSRLLPDGTTGFINQKGIDYYNKIIDDLLKNGVTPIVTLYHFDLPQTLEDQGGWLSEAIIESFDKYAQFCFSTFGDRVKQWITINEANVLSVMSYDLGMFPPGIPHFGTGGYQAAHNLIKAHARSWHSYDSLFRKKQKGMVSLSLFAVWLEPADPNSVSDQEAAKRAITFHLDLFAKPIFIDGDYPEVVKSQIASMSQKQGYPSSRLPEFTEEEKKMIKGTADFFAVQYYTTRLIKYQENKKGELGILQDAEIEFFPDPSWKNVDWIYVVPWGVCKLLKYIKDTYNNPVIYITENGFPQSDPAPLDDTQRWEYFRQTFQELFKAIQLDKVNLQVYCAWSLLDNFEWNQGYSSRFGLFHVDFEDPARPRVPYTSAKEYAKIIRNNGLEAHL train_WT_idx003220 train +h2o2 O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 MAARRANCALVLVLALALLAARDAGAAAVPKPNWLGGLSRAAFPKRFVFGTATSAYQVEGMAASGGRGPSIWDAFAHTPGNVAGNQNGDVATDQYHRYKEDVNLMKSLNFDAYRFSISWSRIFPDGEGRVNQEGVAYYNNLINYLLQKGITPYVNLYHYDLPLALEKKYGGWLNAKMADLFTEYADFCFKTFGNRVKHWFTFNEPRIVALLGYDQGTNPPKRCTKCAAGGNSATEPYIVAHNFLLSHAAAVARYRTKYQAAQQGKVGIVLDFNWYEALSNSTEDQAAAQRARDFHIGWYLDPLINGHYPQIMQDLVKDRLPKFTPEQARLVKGSADYIGINQYTASYMKGQQLMQQTPTSYSADWQVTYVFAKNGKPIGPQANSNWLYIVPWGMYGCVNYIKQKYGNPTVVITENGMDQPANLSRDQYLRDTTRVHFYRSYLTQLKKAIDEGANVAGYFAWSLLDNFEWLSGYTSKFGIVYVDFNTLERHPKASAYWFRDMLKH train_WT_idx003221 train +d-tyrosinol O=[N+]([O-])c1ccc(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)cc1 MAFPAGFGWAAATAAYQVEGGWDADGKGPCVWDTFTHQGGERVFKNQTGDVACGSYTLWEEDLKCIKQLGLTHYRFSLSWSRLLPDGTTGFINQKGIDYYNKIIDDLLKNGVTPIVTLYHFDLPQTLEDQGGWLSEAIIESFDKYAQFCFSTFGDRVKQWITINEANVLSVMSYDLGMFPPGIPHFGTGGYQAAHNLIKAHARSWHSYDSLFRKKQKGMVSLSLFAVWLEPADPNSVSDQEAAKRAITFHLDLFAKPIFIDGDYPEVVKSQIASMSQKQGYPSSRLPEFTEEEKKMIKGTADFFAVQYYTTRLIKYQENKKGELGILQDAEIEFFPDPSWKNVDWIYVVPWGVCKLLKYIKDTYNNPVIYITENGFPQSDPAPLDDTQRWEYFRQTFQELFKAIQLDKVNLQVYCAWSLLDNFEWNQGYSSRFGLFHVDFEDPARPRVPYTSAKEYAKIIRNNGLEAHL train_WT_idx003223 train +d-tyrosinol O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1 MAFPAGFGWAAATAAYQVEGGWDADGKGPCVWDTFTHQGGERVFKNQTGDVACGSYTLWEEDLKCIKQLGLTHYRFSLSWSRLLPDGTTGFINQKGIDYYNKIIDDLLKNGVTPIVTLYHFDLPQTLEDQGGWLSEAIIESFDKYAQFCFSTFGDRVKQWITINEANVLSVMSYDLGMFPPGIPHFGTGGYQAAHNLIKAHARSWHSYDSLFRKKQKGMVSLSLFAVWLEPADPNSVSDQEAAKRAITFHLDLFAKPIFIDGDYPEVVKSQIASMSQKQGYPSSRLPEFTEEEKKMIKGTADFFAVQYYTTRLIKYQENKKGELGILQDAEIEFFPDPSWKNVDWIYVVPWGVCKLLKYIKDTYNNPVIYITENGFPQSDPAPLDDTQRWEYFRQTFQELFKAIQLDKVNLQVYCAWSLLDNFEWNQGYSSRFGLFHVDFEDPARPRVPYTSAKEYAKIIRNNGLEAHL train_WT_idx003224 train +h2o2 O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 MAFPAGFGWAAATAAYQVEGGWDADGKGPCVWDTFTHQGGERVFKNQTGDVACGSYTLWEEDLKCIKQLGLTHYRFSLSWSRLLPDGTTGFINQKGIDYYNKIIDDLLKNGVTPIVTLYHFDLPQTLEDQGGWLSEAIIESFDKYAQFCFSTFGDRVKQWITINEANVLSVMSYDLGMFPPGIPHFGTGGYQAAHNLIKAHARSWHSYDSLFRKKQKGMVSLSLFAVWLEPADPNSVSDQEAAKRAITFHLDLFAKPIFIDGDYPEVVKSQIASMSQKQGYPSSRLPEFTEEEKKMIKGTADFFAVQYYTTRLIKYQENKKGELGILQDAEIEFFPDPSWKNVDWIYVVPWGVCKLLKYIKDTYNNPVIYITENGFPQSDPAPLDDTQRWEYFRQTFQELFKAIQLDKVNLQVYCAWSLLDNFEWNQGYSSRFGLFHVDFEDPARPRVPYTSAKEYAKIIRNNGLEAHL train_WT_idx003225 train +h2o2 O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 MAFPAGFGWAAATAAYQVEGGWDADGKGPCVWDTFTHQGGERVFKNQTGDVACGSYTLWEEDLKCIKQLGLTHYRFSLSWSRLLPDGTTGFINQKGIDYYNKIIDDLLKNGVTPIVTLYHFDLPQTLEDQGGWLSEAIIESFDKYAQFCFSTFGDRVKQWITINEANVLSVMSYDLGMFPPGIPHFGTGGYQAAHNLIKAHARSWHSYDSLFRKKQKGMVSLSLFAVWLEPADPNSVSDQEAAKRAITFHLDLFAKPIFIDGDYPEVVKSQIASMSQKQGYPSSRLPEFTEEEKKMIKGTADFFAVQYYTTRLIKYQENKKGELGILQDAEIEFFPDPSWKNVDWIYVVPWGVCKLLKYIKDTYNNPVIYITENGFPQSDPAPLDDTQRWEYFRQTFQELFKAIQLDKVNLQVYCAWSLLDNFEWNQGYSSRFGLFHVDFEDPARPRVPYTSAKEYAKIIRNNGLEAHL train_WT_idx003226 train +h2o2 O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c21 MAFPAGFGWAAATAAYQVEGGWDADGKGPCVWDTFTHQGGERVFKNQTGDVACGSYTLWEEDLKCIKQLGLTHYRFSLSWSRLLPDGTTGFINQKGIDYYNKIIDDLLKNGVTPIVTLYHFDLPQTLEDQGGWLSEAIIESFDKYAQFCFSTFGDRVKQWITINEANVLSVMSYDLGMFPPGIPHFGTGGYQAAHNLIKAHARSWHSYDSLFRKKQKGMVSLSLFAVWLEPADPNSVSDQEAAKRAITFHLDLFAKPIFIDGDYPEVVKSQIASMSQKQGYPSSRLPEFTEEEKKMIKGTADFFAVQYYTTRLIKYQENKKGELGILQDAEIEFFPDPSWKNVDWIYVVPWGVCKLLKYIKDTYNNPVIYITENGFPQSDPAPLDDTQRWEYFRQTFQELFKAIQLDKVNLQVYCAWSLLDNFEWNQGYSSRFGLFHVDFEDPARPRVPYTSAKEYAKIIRNNGLEAHL train_WT_idx003227 train +reduced glutathione O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)oc2cc(O)cc(O)c12 MAFPAGFGWAAATAAYQVEGGWDADGKGPCVWDTFTHQGGERVFKNQTGDVACGSYTLWEEDLKCIKQLGLTHYRFSLSWSRLLPDGTTGFINQKGIDYYNKIIDDLLKNGVTPIVTLYHFDLPQTLEDQGGWLSEAIIESFDKYAQFCFSTFGDRVKQWITINEANVLSVMSYDLGMFPPGIPHFGTGGYQAAHNLIKAHARSWHSYDSLFRKKQKGMVSLSLFAVWLEPADPNSVSDQEAAKRAITFHLDLFAKPIFIDGDYPEVVKSQIASMSQKQGYPSSRLPEFTEEEKKMIKGTADFFAVQYYTTRLIKYQENKKGELGILQDAEIEFFPDPSWKNVDWIYVVPWGVCKLLKYIKDTYNNPVIYITENGFPQSDPAPLDDTQRWEYFRQTFQELFKAIQLDKVNLQVYCAWSLLDNFEWNQGYSSRFGLFHVDFEDPARPRVPYTSAKEYAKIIRNNGLEAHL train_WT_idx003230 train +cumene hydroperoxide O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 MAFPAGFGWAAATAAYQVEGGWDADGKGPCVWDTFTHQGGERVFKNQTGDVACGSYTLWEEDLKCIKQLGLTHYRFSLSWSRLLPDGTTGFINQKGIDYYNKIIDDLLKNGVTPIVTLYHFDLPQTLEDQGGWLSEAIIESFDKYAQFCFSTFGDRVKQWITINEANVLSVMSYDLGMFPPGIPHFGTGGYQAAHNLIKAHARSWHSYDSLFRKKQKGMVSLSLFAVWLEPADPNSVSDQEAAKRAITFHLDLFAKPIFIDGDYPEVVKSQIASMSQKQGYPSSRLPEFTEEEKKMIKGTADFFAVQYYTTRLIKYQENKKGELGILQDAEIEFFPDPSWKNVDWIYVVPWGVCKLLKYIKDTYNNPVIYITENGFPQSDPAPLDDTQRWEYFRQTFQELFKAIQLDKVNLQVYCAWSLLDNFEWNQGYSSRFGLFHVDFEDPARPRVPYTSAKEYAKIIRNNGLEAHL train_WT_idx003231 train +t-butylhydroperoxide O=C1CC(c2ccc(O)c(O)c2)Oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c21 MAFPAGFGWAAATAAYQVEGGWDADGKGPCVWDTFTHQGGERVFKNQTGDVACGSYTLWEEDLKCIKQLGLTHYRFSLSWSRLLPDGTTGFINQKGIDYYNKIIDDLLKNGVTPIVTLYHFDLPQTLEDQGGWLSEAIIESFDKYAQFCFSTFGDRVKQWITINEANVLSVMSYDLGMFPPGIPHFGTGGYQAAHNLIKAHARSWHSYDSLFRKKQKGMVSLSLFAVWLEPADPNSVSDQEAAKRAITFHLDLFAKPIFIDGDYPEVVKSQIASMSQKQGYPSSRLPEFTEEEKKMIKGTADFFAVQYYTTRLIKYQENKKGELGILQDAEIEFFPDPSWKNVDWIYVVPWGVCKLLKYIKDTYNNPVIYITENGFPQSDPAPLDDTQRWEYFRQTFQELFKAIQLDKVNLQVYCAWSLLDNFEWNQGYSSRFGLFHVDFEDPARPRVPYTSAKEYAKIIRNNGLEAHL train_WT_idx003232 train +cumene hydroperoxide O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 MGCAPAAHYLPGGGWRRLLVVVVALVVLDRAGARVRAADDDTGGLSRAAFPKGFVFGTATSAFQVEGMAASGGRGPSIWDPFVHTPGNIAGNGNADVTTDEYHRYKEDVDLLKSLNFDAYRFSISWSRIFPDGEGKVNTEGVAYYNNLIDYVIKQGLIPYVNLNHYDLPLALQKKYEGWLSPKIVGVFSDYAEFCFKTYGDRVKNWFTFNEPRIVAALGHDTGTDPPNRCTKCAAGGNSATEPYIVAHNIILSHATAVDRYRNKFQASQKGKIGIVLDFNWYEPLTNSTEDQAAAQRARDFHVGWFLDPLINGQYPKNMRDIVKERLPTFTPEQAKLVKGSADYFGINQYTANYMADQPAPQQAATSYSSDWHVSFIFQRNGVPIGQQANSNWLYIVPTGMYGAVNYIKEKYNNPTIIISENGMDQSGNLTREEFLHDTERIEFYKNYLTELKKAIDDGANVVAYFAWSLLDNFEWLSGYTSKFGIVYVDFTTLKRYPKDSANWFKNMLQASGPGSKSGSGTSDSQVGSATSASHPVGSAISSSHRLLLPLLVSLHFLFPSFFMFLSL train_WT_idx003233 train +reduced glutathione O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1 MGCAPAAHYLPGGGWRRLLVVVVALVVLDRAGARVRAADDDTGGLSRAAFPKGFVFGTATSAFQVEGMAASGGRGPSIWDPFVHTPGNIAGNGNADVTTDEYHRYKEDVDLLKSLNFDAYRFSISWSRIFPDGEGKVNTEGVAYYNNLIDYVIKQGLIPYVNLNHYDLPLALQKKYEGWLSPKIVGVFSDYAEFCFKTYGDRVKNWFTFNEPRIVAALGHDTGTDPPNRCTKCAAGGNSATEPYIVAHNIILSHATAVDRYRNKFQASQKGKIGIVLDFNWYEPLTNSTEDQAAAQRARDFHVGWFLDPLINGQYPKNMRDIVKERLPTFTPEQAKLVKGSADYFGINQYTANYMADQPAPQQAATSYSSDWHVSFIFQRNGVPIGQQANSNWLYIVPTGMYGAVNYIKEKYNNPTIIISENGMDQSGNLTREEFLHDTERIEFYKNYLTELKKAIDDGANVVAYFAWSLLDNFEWLSGYTSKFGIVYVDFTTLKRYPKDSANWFKNMLQASGPGSKSGSGTSDSQVGSATSASHPVGSAISSSHRLLLPLLVSLHFLFPSFFMFLSL train_WT_idx003234 train +h2o2 OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O MGCAPAAHYLPGGGWRRLLVVVVALVVLDRAGARVRAADDDTGGLSRAAFPKGFVFGTATSAFQVEGMAASGGRGPSIWDPFVHTPGNIAGNGNADVTTDEYHRYKEDVDLLKSLNFDAYRFSISWSRIFPDGEGKVNTEGVAYYNNLIDYVIKQGLIPYVNLNHYDLPLALQKKYEGWLSPKIVGVFSDYAEFCFKTYGDRVKNWFTFNEPRIVAALGHDTGTDPPNRCTKCAAGGNSATEPYIVAHNIILSHATAVDRYRNKFQASQKGKIGIVLDFNWYEPLTNSTEDQAAAQRARDFHVGWFLDPLINGQYPKNMRDIVKERLPTFTPEQAKLVKGSADYFGINQYTANYMADQPAPQQAATSYSSDWHVSFIFQRNGVPIGQQANSNWLYIVPTGMYGAVNYIKEKYNNPTIIISENGMDQSGNLTREEFLHDTERIEFYKNYLTELKKAIDDGANVVAYFAWSLLDNFEWLSGYTSKFGIVYVDFTTLKRYPKDSANWFKNMLQASGPGSKSGSGTSDSQVGSATSASHPVGSAISSSHRLLLPLLVSLHFLFPSFFMFLSL train_WT_idx003235 train +benzyl alcohol OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O MGCAPAAHYLPGGGWRRLLVVVVALVVLDRAGARVRAADDDTGGLSRAAFPKGFVFGTATSAFQVEGMAASGGRGPSIWDPFVHTPGNIAGNGNADVTTDEYHRYKEDVDLLKSLNFDAYRFSISWSRIFPDGEGKVNTEGVAYYNNLIDYVIKQGLIPYVNLNHYDLPLALQKKYEGWLSPKIVGVFSDYAEFCFKTYGDRVKNWFTFNEPRIVAALGHDTGTDPPNRCTKCAAGGNSATEPYIVAHNIILSHATAVDRYRNKFQASQKGKIGIVLDFNWYEPLTNSTEDQAAAQRARDFHVGWFLDPLINGQYPKNMRDIVKERLPTFTPEQAKLVKGSADYFGINQYTANYMADQPAPQQAATSYSSDWHVSFIFQRNGVPIGQQANSNWLYIVPTGMYGAVNYIKEKYNNPTIIISENGMDQSGNLTREEFLHDTERIEFYKNYLTELKKAIDDGANVVAYFAWSLLDNFEWLSGYTSKFGIVYVDFTTLKRYPKDSANWFKNMLQASGPGSKSGSGTSDSQVGSATSASHPVGSAISSSHRLLLPLLVSLHFLFPSFFMFLSL train_WT_idx003236 train +h2o2 O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 MRKFIAALRLALAAAAHLLLTLPPAQCYWLNPEIYDAGGLSRRAFPEGFVFGTAASAYQVEGMAKQGGRGPSIWDAFIEKPGTIPNNATADVTVDEYHRYKEDVNIMKNMGFDAYRFSISWSRIFPNGTGMVNQEGVDYYNRLIDYMVKKGIKPYANLYHYDLPLALHEQYLGWLSPNIVEAFADYADFCFQTFGDRVKDWFTFNEPRCVAALGYDNGFHAPGRCSGCDAGGNSTTEPYLAAHHLILSHAAAVKRYREKYQLYQKGRIGILLDFVWYEPFSDSNADRAAAQRARDFHLGWFLDPIIHGRYPYSMLEIVKDRMPTFSDEESRMVKDSIDYVGINHYTSFYMKDPGPWNLTPTSYQDDWHVGFAYERNGVPIGAQANSYWLYIVPWGINKAVTYVKETYGNPTMILSENGMDQPGNVSITQGVHDTVRIRYYRNYITELKKAIDDGAKVIGYFAWSLLDNFEWRLGYTSRFGIVYVDYKTLKRYPKDSAFWFKNMLSSKKRN train_WT_idx003238 train +h2o2 O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 MKLLMLAFVFLLALATCKGDEFVCEENEPFTCNQTKLFNSGNFEKGFIFGVASSAYQVEGGRGRGLNVWDSFTHRFPEKGGADLGNGDTTCDSYTLWQKDIDVMDELNSTGYRFSIAWSRLLPKGKRSRGVNPGAIKYYNGLIDGLVAKNMTPFVTLFHWDLPQTLQDEYNGFLNKTIVDDFKDYADLCFELFGDRVKNWITINQLYTVPTRGYALGTDAPGRCSPKIDVRCPGGNSSTEPYIVAHNQLLAHAAAVDVYRTKYKDDQKGMIGPVMITRWFLPFDHSQESKDATERAKIFFHGWFMGPLTEGKYPDIMREYVGDRLPEFSETEAALVKGSYDFLGLNYYVTQYAQNNQTIVPSDVHTALMDSRTTLTSKNATGHAPGPPFNAASYYYPKGIYYVMDYFKTTYGDPLIYVTENGFSTPGDEDFEKATADYKRIDYLCSHLCFLSKVIKEKNVNVKGYFAWSLGDNYEFCNGFTVRFGLSYVDFANITGDRDLKASGKWFQKFINVTDEDSTNQDLLRSSVSSKNRDRKSLADA train_WT_idx003239 train +h2o2 O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 MAIPKAHYSLAVLVLLFVVVSSSQKVCNPECKAKEPFHCDNTHAFNRSGFPKNFTFGAATSAYQIEGAAHRALNGWDYFTHRYPEKVPDRSSADLACDSYDLYKDDVKLLKRMNVQAYRLSIAWSRVLPKGRLTGGVDENGITYYNNLINELKANGIEPYVTIFHWDVPQTLEDEYGGFLSTRIVEDYTNYAELLFQRFGDRVKFWITLNQPLSLALKGYGNGSYPPGRCTGCELGGDSGVEPYTVAHNQLLAHAKTVSLYRKRYQKFQGGKIGTTLIGRWFVPLNEFSELDKAAAKRAFDFFVGWFLDPLVYGKYPTIMREMVGDRLPEFTPEESALVKGSLDFLGLNYYVSQYATDAPPPTQPNAITDARVTLGFYRNGSPIGVVASSFVYYPPGFRQILNYIKDNYKNPLTYITENGVADLDLGNVTLATALADNGRIQNHCSHLSCLKCAMKDGCNVAGYFAWSLMDNYEFGNGYTLRFGMNWVNFTNPADRKEKASGKWFSKFLAK train_WT_idx003240 train +h2o2 N#C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1 MALLLASAINHTAHPAGLRSHPNNESFSRHHLCSSPQNISKRRSNLSFRPRAQTISSESAGIHRLSPWEIPRRDWFPPSFLFGAATSAYQIEGAWNEDGKGPSTWDHFCHNFPEWIVDRSNGDVAADSYHMYAEDVRLLKEMGMDAYRFSISWPRILPKGTLAGGINEKGVEYYNKLIDLLLENGIEPYITIFHWDTPQALVDAYGGFLDEEDYKDYTDFAKVCFEKFGKTVKNWLTFNEPETFCSVSYGTGVLAPGRCSPGVSCAVPTGNSLSEPYIVAHNLLRAHAETVDIYNKYHKGADGRIGLALNVFGRVPYTNTFLDQQAQERSMDKCLGWFLEPVVRGDYPFSMRVSARDRVPYFKEKEQEKLVGSYDMIGINYYTSTFSKHIDLSPNNSPVLNTDDAYASQETKGPDGNAIGPPTGNAWINMYPKGLHDILMTMKNKYGNPPMYITENGMGDIDKGDLPKPVALEDHTRLDYIQRHLSVLKQSIDLGADVRGYFAWSLLDNFEWSSGYTERFGIVYVDRENGCERTMKRSARWLQEFNGAAKKVENNKILTPAGQLN train_WT_idx003241 train +benzyl alcohol O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 MAPLLAAAMNHAAAHPGLRSHLVGPNNESFSRHHLPSSSPQSSKRRCNLSFTTRSARVGSQNGVQMLSPSEIPQRDWFPSDFTFGAATSAYQIEGAWNEDGKGESNWDHFCHNHPERILDGSNSDIGANSYHMYKTDVRLLKEMGMDAYRFSISWPRILPKGTKEGGINPDGIKYYRNLINLLLENGIEPYVTIFHWDVPQALEEKYGGFLDKSHKSIVEDYTYFAKVCFDNFGDKVKNWLTFNEPQTFTSFSYGTGVFAPGRCSPGLDCAYPTGNSLVEPYTAGHNILLAHAEAVDLYNKHYKRDDTRIGLAFDVMGRVPYGTSFLDKQAEERSWDINLGWFLEPVVRGDYPFSMRSLARERLPFFKDEQKEKLAGSYNMLGLNYYTSRFSKNIDISPNYSPVLNTDDAYASQEVNGPDGKPIGPPMGNPWIYMYPEGLKDLLMIMKNKYGNPPIYITENGIGDVDTKETPLPMEAALNDYKRLDYIQRHIATLKESIDLGSNVQGYFAWSLLDNFEWFAGFTERYGIVYVDRNNNCTRYMKESAKWLKEFNTAKKPSKKILTPA train_WT_idx003242 train +benzyl alcohol OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O MAARRANCALVLVLALALLAARDAGAAAVPKPNWLGGLSRAAFPKRFVFGTATSAYQVEGMAASGGRGPSIWDAFAHTPGNVAGNQNGDVATDQYHRYKEDVNLMKSLNFDAYRFSISWSRIFPDGEGRVNQEGVAYYNNLINYLLQKGITPYVNLYHYDLPLALEKKYGGWLNAKMADLFTEYADFCFKTFGNRVKHWFTFNEPRIVALLGYDQGTNPPKRCTKCAAGGNSATEPYIVAHNFLLSHAAAVARYRTKYQAAQQGKVGIVLDFNWYEALSNSTEDQAAAQRARDFHIGWYLDPLINGHYPQIMQDLVKDRLPKFTPEQARLVKGSADYIGINQYTASYMKGQQLMQQTPTSYSADWQVTYVFAKNGKPIGPQANSNWLYIVPWGMYGCVNYIKQKYGNPTVVITENGMDQPANLSRDQYLRDTTRVHFYRSYLTQLKKAIDEGANVAGYFAWSLLDNFEWLSGYTSKFGIVYVDFNTLERHPKASAYWFRDMLKH train_WT_idx003243 train +benzyl alcohol O=[N+]([O-])c1ccc(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)cc1 MAARRANCALVLVLALALLAARDAGAAAVPKPNWLGGLSRAAFPKRFVFGTATSAYQVEGMAASGGRGPSIWDAFAHTPGNVAGNQNGDVATDQYHRYKEDVNLMKSLNFDAYRFSISWSRIFPDGEGRVNQEGVAYYNNLINYLLQKGITPYVNLYHYDLPLALEKKYGGWLNAKMADLFTEYADFCFKTFGNRVKHWFTFNEPRIVALLGYDQGTNPPKRCTKCAAGGNSATEPYIVAHNFLLSHAAAVARYRTKYQAAQQGKVGIVLDFNWYEALSNSTEDQAAAQRARDFHIGWYLDPLINGHYPQIMQDLVKDRLPKFTPEQARLVKGSADYIGINQYTASYMKGQQLMQQTPTSYSADWQVTYVFAKNGKPIGPQANSNWLYIVPWGMYGCVNYIKQKYGNPTVVITENGMDQPANLSRDQYLRDTTRVHFYRSYLTQLKKAIDEGANVAGYFAWSLLDNFEWLSGYTSKFGIVYVDFNTLERHPKASAYWFRDMLKH train_WT_idx003244 train +benzyl alcohol CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O MAARRANCALVLVLALALLAARDAGAAAVPKPNWLGGLSRAAFPKRFVFGTATSAYQVEGMAASGGRGPSIWDAFAHTPGNVAGNQNGDVATDQYHRYKEDVNLMKSLNFDAYRFSISWSRIFPDGEGRVNQEGVAYYNNLINYLLQKGITPYVNLYHYDLPLALEKKYGGWLNAKMADLFTEYADFCFKTFGNRVKHWFTFNEPRIVALLGYDQGTNPPKRCTKCAAGGNSATEPYIVAHNFLLSHAAAVARYRTKYQAAQQGKVGIVLDFNWYEALSNSTEDQAAAQRARDFHIGWYLDPLINGHYPQIMQDLVKDRLPKFTPEQARLVKGSADYIGINQYTASYMKGQQLMQQTPTSYSADWQVTYVFAKNGKPIGPQANSNWLYIVPWGMYGCVNYIKQKYGNPTVVITENGMDQPANLSRDQYLRDTTRVHFYRSYLTQLKKAIDEGANVAGYFAWSLLDNFEWLSGYTSKFGIVYVDFNTLERHPKASAYWFRDMLKH train_WT_idx003245 train +l-tryptophan N#C[C@H](O[C@@H]1O[C@H](CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1 MAARRANCALVLVLALALLAARDAGAAAVPKPNWLGGLSRAAFPKRFVFGTATSAYQVEGMAASGGRGPSIWDAFAHTPGNVAGNQNGDVATDQYHRYKEDVNLMKSLNFDAYRFSISWSRIFPDGEGRVNQEGVAYYNNLINYLLQKGITPYVNLYHYDLPLALEKKYGGWLNAKMADLFTEYADFCFKTFGNRVKHWFTFNEPRIVALLGYDQGTNPPKRCTKCAAGGNSATEPYIVAHNFLLSHAAAVARYRTKYQAAQQGKVGIVLDFNWYEALSNSTEDQAAAQRARDFHIGWYLDPLINGHYPQIMQDLVKDRLPKFTPEQARLVKGSADYIGINQYTASYMKGQQLMQQTPTSYSADWQVTYVFAKNGKPIGPQANSNWLYIVPWGMYGCVNYIKQKYGNPTVVITENGMDQPANLSRDQYLRDTTRVHFYRSYLTQLKKAIDEGANVAGYFAWSLLDNFEWLSGYTSKFGIVYVDFNTLERHPKASAYWFRDMLKH train_WT_idx003246 train +6-methyltryptophan N#C[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccccc1 MAARRANCALVLVLALALLAARDAGAAAVPKPNWLGGLSRAAFPKRFVFGTATSAYQVEGMAASGGRGPSIWDAFAHTPGNVAGNQNGDVATDQYHRYKEDVNLMKSLNFDAYRFSISWSRIFPDGEGRVNQEGVAYYNNLINYLLQKGITPYVNLYHYDLPLALEKKYGGWLNAKMADLFTEYADFCFKTFGNRVKHWFTFNEPRIVALLGYDQGTNPPKRCTKCAAGGNSATEPYIVAHNFLLSHAAAVARYRTKYQAAQQGKVGIVLDFNWYEALSNSTEDQAAAQRARDFHIGWYLDPLINGHYPQIMQDLVKDRLPKFTPEQARLVKGSADYIGINQYTASYMKGQQLMQQTPTSYSADWQVTYVFAKNGKPIGPQANSNWLYIVPWGMYGCVNYIKQKYGNPTVVITENGMDQPANLSRDQYLRDTTRVHFYRSYLTQLKKAIDEGANVAGYFAWSLLDNFEWLSGYTSKFGIVYVDFNTLERHPKASAYWFRDMLKH train_WT_idx003247 train +o2 Cc1ncc(CO[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(CO)c1O MAARRANCALVLVLALALLAARDAGAAAVPKPNWLGGLSRAAFPKRFVFGTATSAYQVEGMAASGGRGPSIWDAFAHTPGNVAGNQNGDVATDQYHRYKEDVNLMKSLNFDAYRFSISWSRIFPDGEGRVNQEGVAYYNNLINYLLQKGITPYVNLYHYDLPLALEKKYGGWLNAKMADLFTEYADFCFKTFGNRVKHWFTFNEPRIVALLGYDQGTNPPKRCTKCAAGGNSATEPYIVAHNFLLSHAAAVARYRTKYQAAQQGKVGIVLDFNWYEALSNSTEDQAAAQRARDFHIGWYLDPLINGHYPQIMQDLVKDRLPKFTPEQARLVKGSADYIGINQYTASYMKGQQLMQQTPTSYSADWQVTYVFAKNGKPIGPQANSNWLYIVPWGMYGCVNYIKQKYGNPTVVITENGMDQPANLSRDQYLRDTTRVHFYRSYLTQLKKAIDEGANVAGYFAWSLLDNFEWLSGYTSKFGIVYVDFNTLERHPKASAYWFRDMLKH train_WT_idx003248 train +5-fluorotryptophan O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 MALLAAATLNPTTHLSLRSRAGRNSENLWLRSTASSQKSKGRFCNLTIRAGTPSKPAEPIGPVFTKLKPWQIPKRDWFDKDFLFGASTSAYQIEGAWNEDGKGPSTWDHFCHTYPERISDMTNGDVAANSYHLYEEDVKALKDMGMKVYRFSISWSRILPDGTGKVNQAGIDYYNKLINSLIDNDIVPYVTIWHWDTPQALEDKYGGFLNRQIVDDYKQFAEVCFKNFGDRVKNWFTFNEPHTYCCFSYGEGIHAPGRCSPGMDCAVPEGDSLREPYTAGHHILLAHAEAVQLFKARYNMHGDSKIGMAFDVMGYEPYQDSFLDDQARERSIDYNMGWFLEPVVRGDYPFSMRSLIGDRLPMFTKEEQEKLASSCDIMGLNYYTSRFSKHVDMSPDFTPTLNTDDAYASSETTGSDGNDIGPITGTYWIYMYPKGLTDLLLIMKEKYGNPPVFITENGIADVEGDESMPDPLDDWKRLDYLQRHISAVKDAIDQGADVRGHFTWGLIDNFEWSLGYSSRFGLVYIDKNDGNKRKLKKSAKWFSKFNSVPKPLLKTTNNNATMTAASVSV train_WT_idx003250 train +l-tryptophan O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 MALLAAATLNPTTHLSIRSRAGHNSENLWLRSAASSQKSKGRFCNLTVRAGTPSKPAEPIGPVFTKLKPWQIPKRDWFDKDFLFGASTSAYQIEGAWNEDGKGPSTWDHFCHTYPERISDRTNGDVAANSYHLYEEDVKALKDMGMKVYRFSISWSRILPNGTGKPNQKGIDYYNNLINSLIHHGIVPYVTIWHWDTPQALEDKYGGFLNRQIVNDYKHFAKVCFESFGDRVKNWFTFNEPHTYCCFSYGEGIHAPGRCSPGMDCAVPEGDSLREPYTAGHHILLAHAEAVELFKAHYNEHGDSKIGMAFDVMGYEPYQDSFLDDQARERSIDYNLGWFLEPVVRGDYPFSMRSLIGDRLPMFTKEEQEKLASSCDIMGLNYYTSRFSKHVDISSDFTPKLNTDDAYASSETKGSDGNDIGPITGTYWIYMYPKGLTDLLLIMKEKYGNPPIFITENGIADVDSDPTMTDPLDDWKRLDYLQRHISAVKDAIDQGADVRGHFTWGLIDNFEWSLGYSSRFGLVYIDKKDGNKRKLKKSAKWFAKFNSVPKALLKTTNTNNKPAVTASVSL train_WT_idx003251 train +l-tryptophan O=C[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO MIIGIMKTFLLTICFLSVQTGMVAIAQDKEQTPVYLDDTQPIEVRVQDALNRMTVEEKTRLSYAQGKFSSPGCPRLGIPELWMSDGPHGVRAEINWNDWGYAGWTNDSCTAFPALTCLAASWNPLLAAKYGYAIGEEARYREKDVLLGPGVNIYRTPLNGRNFEYMGEDPYLASELCVPYIQGVQKNGVAACVKHYALNNQELWRGHIDVQLSDRALYEIYLPAFKAAVERGKAWSIMGAYNKVRGTHATHHKLLNNDILKGEWNFDGCVITDWGAAHDTYEAAMYGLDIEMGSYTNGLTSESEFGYDDYYLGKSYLKMVREGKIPMEVVNDKAARVLRLIFRTAMNRRKPFGALTSEEHYRTAYEIATEGIVLLKNGTGKKQPALLPVPQGKYKRILVVGDNATRNLMLGGGSSELKVQKVISSLDGIKAKFGDGVVYAQGYTSGRPMYGRADVIPQVTVDSLRNDAVEKAMNSDLVIFVGGLNKNHFQDCEGGDRLSYELPFAQNELIEALLKVNKNLVAVIVSGNAVEMPWVKEIPSIVQSWYLGSVGGEALADVLSGEVTPSGKLPFSYPVKLEDCPAHFFGEISYPGDSIRQEYKEDILVGYRWYDTKKVQPLFPFGYGMSYTTFEYSKPVISAQTMNTDGSIDVSVKVKNTGKVAGKEIIQLYIGDEECSVLRPVKELKDFRKVQLLPNEEKEVKFTIKPEALQFFDDKQRTWVAEPGKFKAYIAASSSDIRGTVTFEYIQ train_WT_idx003252 train +l-tryptophan O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 MKNIKKMVLVSAFAGTCLTPHAQTASPVIPTDPAIETHIREWLQKMTLEQKIGQMCEITIDVVSDLETSRKKGFCLSEAMLDTVIGKYKVGSLLNVPLGVAQKKEKWAEAIKQIQEKSMKEIGIPCIYGVDQIHGTTYTLDGTMFPQGINMGATFNRELTRRGAKISAYETKAGCIPWTFAPVVDLGRDPRWARMWENYGEDCYVNAEMGVSAVKGFQGEDPNRIGEYNVAACMKHYMGYGVPVSGKDRTPSSISRSDMREKHFAPFLAAVRQGALSVMVNSGVDNGLPFHANRELLTEWLKEDLNWDGLIVTDWADINNLCTRDHIAATKKEAVKIVINAGIDMSMVPYEVSFCDYLKELVEEGEVSMERIDDAVARVLRLKYRLGLFDHPYWDIKKYDKFGSKEFAAVALQAAEESEVLLKNDGNILPIAKGKKILLTGPNANSMRCLNGGWSYSWQGHVADEYAQAYHTIYEALCEKYGKENIIYEPGVTYASYKNDNWWEENKPETEKPVAAAAQADIIITCIGENSYCETPGNLTDLTLSENQRNLVKALAATGKPIVLVLNQGRPRIINDIVPLAKAVVNIMLPSNYGGDALANLLAGDANFSGKMPFTYPRLINALATYDYKPCENMGQMGGNYNYDSVMDIQWPFGFGLSYTNYKYSNLKVNKPTFNADDELIFTVDVTNTGKVAGKESVLLFSKDLVASSTPDNIRLRNFEKVSLEPGETKTVTLKLKGSDLAFVGYDGKWRLEKGDFKIKCGDQWMDIVCDQTKVWNTPNKNTLHK train_WT_idx003253 train +l-tryptophan O=[N+]([O-])c1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1 MKKLTFLLLCVLCTLSLQAQKQFTLASPDGNLKTTITIGDRLTYDITCNGRQILTPSPISMTLDNGTVWGENAKLSGTSRKSVDEMIPSPFYRASELRNHYNGLTLRFKKDWNVEFRAYNDGIAYRFVNQGKKPFRVVTEVSDYCFPSDMTASVPYVKSGKDGDYNSQFFNSFENTYTTDKLSKLNKQRLMFLPLVVDAGDGVKVCITESDLENYPGLYLSASEGANRLSSMHAPYPKRTVQGGHNQLQMLVKEHEDYIAKVDKPRNFPWRIAVVTTTDKDLAATNLSYLLGAPSRMSDLSWIKPGKVAWDWWNDWNLDGVDFVTGVNNPTYKAYIDFASANGIEYVILDEGWAVNLQADLMQVVKEIDLKELVDYAASKNVGIILWAGYHAFERDMENVCRHYAEMGVKGFKVDFMDRDDQEMTAFNYRAAEMCAKYKLILDLHGTHKPAGLNRTYPNVLNFEGVNGLEQMKWSSPSVDQVKYDVMIPFIRQVSGPMDYTQGAMRNASKGNYYPCYSEPMSQGTRCRQLALYVVFESPFNMLCDTPSNYMREPESTAFIAEIPTVWDESIVLDGKMGEYIVTARRKGDVWYVGGITDWSARDIEVDCSFLGDKSYHATLFKDGVNAHRAGRDYKCESFPIKKDGKLKVHLAPGGGFALKIK train_WT_idx003255 train +l-tryptophan O=[N+]([O-])c1ccccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O MYSFPNSFRFGWSQAGFQSEMGTPGSEDPNTDWYKWVHDPENMAAGLVSGDLPENGPGYWGNYKTFHDNAQKMGLKIARLNVEWSRIFPNPLPRPQNFDESKQDVTEVEINENELKRLDEYANKDALNHYREIFKDLKSRGLYFILNMYHWPLPLWLHDPIRVRRGDFTGPSGWLSTRTVYEFARFSAYIAWKFDDLVDEYSTMNEPNVVGGLGYVGVKSGFPPGYLSFELSRRAMYNIIQAHARAYDGIKSVSKKPVGIIYANSSFQPLTDKDMEAVEMAENDNRWWFFDAIIRGEITRGNEKIVRDDLKGRLDWIGVNYYTRTVVKRTEKGYVSLGGYGHGCERNSVSLAGLPTSDFGWEFFPEGLYDVLTKYWNRYHLYMYVTENGIADDADYQRPYYLVSHVYQVHRAINSGADVRGYLHWSLADNYEWASGFSMRFGLLKVDYNTKRLYWRPSALVYREIATNGAITDEIEHLNSVPPVKPLRH train_WT_idx003256 train +l-tryptophan OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O MYSFPNSFRFGWSQAGFQSEMGTPGSEDPNTDWYKWVHDPENMAAGLVSGDLPENGPGYWGNYKTFHDNAQKMGLKIARLNVEWSRIFPNPLPRPQNFDESKQDVTEVEINENELKRLDEYANKDALNHYREIFKDLKSRGLYFILNMYHWPLPLWLHDPIRVRRGDFTGPSGWLSTRTVYEFARFSAYIAWKFDDLVDEYSTMNEPNVVGGLGYVGVKSGFPPGYLSFELSRRAMYNIIQAHARAYDGIKSVSKKPVGIIYANSSFQPLTDKDMEAVEMAENDNRWWFFDAIIRGEITRGNEKIVRDDLKGRLDWIGVNYYTRTVVKRTEKGYVSLGGYGHGCERNSVSLAGLPTSDFGWEFFPEGLYDVLTKYWNRYHLYMYVTENGIADDADYQRPYYLVSHVYQVHRAINSGADVRGYLHWSLADNYEWASGFSMRFGLLKVDYNTKRLYWRPSALVYREIATNGAITDEIEHLNSVPPVKPLRH train_WT_idx003257 train +l-tryptophan CO[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O MYSFPNSFRFGWSQAGFQSEMGTPGSEDPNTDWYKWVHDPENMAAGLVSGDLPENGPGYWGNYKTFHDNAQKMGLKIARLNVEWSRIFPNPLPRPQNFDESKQDVTEVEINENELKRLDEYANKDALNHYREIFKDLKSRGLYFILNMYHWPLPLWLHDPIRVRRGDFTGPSGWLSTRTVYEFARFSAYIAWKFDDLVDEYSTMNEPNVVGGLGYVGVKSGFPPGYLSFELSRRAMYNIIQAHARAYDGIKSVSKKPVGIIYANSSFQPLTDKDMEAVEMAENDNRWWFFDAIIRGEITRGNEKIVRDDLKGRLDWIGVNYYTRTVVKRTEKGYVSLGGYGHGCERNSVSLAGLPTSDFGWEFFPEGLYDVLTKYWNRYHLYMYVTENGIADDADYQRPYYLVSHVYQVHRAINSGADVRGYLHWSLADNYEWASGFSMRFGLLKVDYNTKRLYWRPSALVYREIATNGAITDEIEHLNSVPPVKPLRH train_WT_idx003258 train +l-tryptophan OC[C@H]1OC(Oc2ccccc2)[C@H](O)[C@@H](O)[C@H]1O MYSFPNSFRFGWSQAGFQSEMGTPGSEDPNTDWYKWVHDPENMAAGLVSGDLPENGPGYWGNYKTFHDNAQKMGLKIARLNVEWSRIFPNPLPRPQNFDESKQDVTEVEINENELKRLDEYANKDALNHYREIFKDLKSRGLYFILNMYHWPLPLWLHDPIRVRRGDFTGPSGWLSTRTVYEFARFSAYIAWKFDDLVDEYSTMNEPNVVGGLGYVGVKSGFPPGYLSFELSRRAMYNIIQAHARAYDGIKSVSKKPVGIIYANSSFQPLTDKDMEAVEMAENDNRWWFFDAIIRGEITRGNEKIVRDDLKGRLDWIGVNYYTRTVVKRTEKGYVSLGGYGHGCERNSVSLAGLPTSDFGWEFFPEGLYDVLTKYWNRYHLYMYVTENGIADDADYQRPYYLVSHVYQVHRAINSGADVRGYLHWSLADNYEWASGFSMRFGLLKVDYNTKRLYWRPSALVYREIATNGAITDEIEHLNSVPPVKPLRH train_WT_idx003259 train +l-tryptophan O=[N+]([O-])c1ccccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O MVLNFRDKSCIFLAILCCLSLSCIVKASVSYDRKAVIINGQRRILLSGSIHYPRSTPEMWPGLIQKAKEGGLDVIETYVFWNGHEPSPGQYYFGDRYDLVKFIKLVHQAGLYVNLRIGPYVCAEWNFGGFPVWLKFVPGMAFRTDNEPFKAAMKKFTEKIVWMMKAEKLFQTQGGPIILAQIENEYGPVEWEIGAPGKAYTKWVAQMALGLSTGVPWIMCKQEDAPGPIIDTCNGYYCEDFKPNSINKPKMWTENWTGWYTDFGGAVPYRPVEDIAYSVARFIQKGGSLVNYYMYHGGTNFDRTAGEFMASSYDYDAPLDEYGLPREPKYSHLKALHKAIKLSEPALLSADATVTSLGAKQEAYVFWSKSSCAAFLSNKDENSAARVLFRGFPYDLPPWSVSILPDCKTEVYNTAKVNAPSVHRNMVPTGTKFSWGSFNEATPTANEAGTFARNGLVEQISMTWDKSDYFWYITDITIGSGETFLKTGDSPLLTVMSAGHALHVFVNGQLSGTAYGGLDHPKLTFSQKIKLHAGVNKIALLSVAVGLPNVGTHFEQWNKGVLGPVTLKGVNSGTWDMSKWKWSYKIGVKGEALSLHTNTESSGVRWTQGSFVAKKQPLTWYKSTFATPAGNEPLALDMNTMGKGQVWINGRNIGRHWPAYKAQGSCGRCNYAGTFDAKKCLSNCGEASQRWYHVPRSWLKSQNLIVVFEELGGDPNGISLVKRT train_WT_idx003260 train +l-tryptophan OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O MKLLSVAAVALLAAQAAGASIKHRLNGFTILEHPDPAKRDLLQDIVTWDDKSLFINGERIMLFSGEVHPFRLPVPSLWLDIFHKIRALGFNCVSFYIDWALLEGKPGDYRAEGIFALEPFFDAAKEAGIYLIARPGSYINAEVSGGGFPGWLQRVNGTLRSSDEPFLKATDNYIANAAAAVAKAQITNGGPVILYQPENEYSGGCCGVKYPDADYMQYVMDQARKADIVVPFISNDASPSGHNAPGSGTGAVDIYGHDSYPLGFDCANPSVWPEGKLPDNFRTLHLEQSPSTPYSLLEFQAGAFDPWGGPGFEKCYALVNHEFSRVFYRNDLSFGVSTFNLYMTFGGTNWGNLGHPGGYTSYDYGSPITETRNVTREKYSDIKLLANFVKASPSYLTATPRNLTTGVYTDTSDLAVTPLIGDSPGSFFVVRHTDYSSQESTSYKLKLPTSAGNLTIPQLEGTLSLNGRDSKIHVVDYNVSGTNIIYSTAEVFTWKKFDGNKVLVLYGGPKEHHELAIASKSNVTIIEGSDSGIVSTRKGSSVIIGWDVSSTRRIVQVGDLRVFLLDRNSAYNYWVPELPTEGTSPGFSTSKTTASSIIVKAGYLLRGAHLDGADLHLTADFNATTPIEVIGAPTGAKNLFVNGEKASHTVDKNGIWSSEVKYAAPEIKLPGLKDLDWKYLDTLPEIKSSYDDSAWVSADLPKTKNTHRPLDTPTSLYSSDYGFHTGYLIYRGHFVANGKESEFFIRTQGGSAFGSSVWLNETYLGSWTGADYAMDGNSTYKLSQLESGKNYVITVVIDNLGLDENWTVGEETMKNPRGILSYKLSGQDASAITWKLTGNLGGEDYQDKVRGPLNEGGLYAERQGFHQPQPPSESWESGSPLEGLSKPGIGFYTAQFDLDLPKGWDVPLYFNFGNNTQAARAQLYVNGYQYGKFTGNVGPQTSFPVPEGILNYRGTNYVALSLWALESDGAKLGSFELSYTTPVLTGYGNVESPEQPKYEQRKGAY train_WT_idx003262 train +l-tryptophan O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 MRSSPVLLLVIALVAAAHLAPLECDGPNPNPEIGNTGGLSRQGFPAGFVFGTAASAYQVEGMARQGGRGPCIWDAFVAIPGMIAGNGTADVTVDEYHRYKEDVGIMKNMGFDAYRFSIIWSRIFPDGTGKVNQEGVDYYNRLIDYMLQQGITPYANLYHYDLPLALHQQYLGWLSPKIVGAFADYAEFCFKVFGDRVKNWFTFNEPRVVAALGYDNGFHAPGRCSKCPAGGDSRTEPYIVTHNIILSHAAAVQRYREKYQPHQKGRIGILLDFVWYEPHSDSNADQAAAQRARDFHIGWFLDPITNGRYPSSMLKIVGNRLPGFSADESRMVKGSIDYVGINQYTSYYMKDPGAWNQTPVSYQDDWHVGFVYERNGVPIGPRANSDWLYIVPWGMNKAVTYVKERYGNPTMILSENGMDQPGNVSIADGVHDTVRIRYYRDYITELKKAIDNGARVAGYFAWSLLDNFEWRLGYTARFGIVYVDFNTLKRYPKDSALWFKNMLSEKKRS train_WT_idx003263 train +l-tryptophan O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1 MRSSPVLLLVIALVAAAHLAPLECDGPNPNPEIGNTGGLSRQGFPAGFVFGTAASAYQVEGMARQGGRGPCIWDAFVAIPGMIAGNGTADVTVDEYHRYKEDVGIMKNMGFDAYRFSIIWSRIFPDGTGKVNQEGVDYYNRLIDYMLQQGITPYANLYHYDLPLALHQQYLGWLSPKIVGAFADYAEFCFKVFGDRVKNWFTFNEPRVVAALGYDNGFHAPGRCSKCPAGGDSRTEPYIVTHNIILSHAAAVQRYREKYQPHQKGRIGILLDFVWYEPHSDSNADQAAAQRARDFHIGWFLDPITNGRYPSSMLKIVGNRLPGFSADESRMVKGSIDYVGINQYTSYYMKDPGAWNQTPVSYQDDWHVGFVYERNGVPIGPRANSDWLYIVPWGMNKAVTYVKERYGNPTMILSENGMDQPGNVSIADGVHDTVRIRYYRDYITELKKAIDNGARVAGYFAWSLLDNFEWRLGYTARFGIVYVDFNTLKRYPKDSALWFKNMLSEKKRS train_WT_idx003264 train +l-tryptophan OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O MRSSPVLLLVIALVAAAHLAPLECDGPNPNPEIGNTGGLSRQGFPAGFVFGTAASAYQVEGMARQGGRGPCIWDAFVAIPGMIAGNGTADVTVDEYHRYKEDVGIMKNMGFDAYRFSIIWSRIFPDGTGKVNQEGVDYYNRLIDYMLQQGITPYANLYHYDLPLALHQQYLGWLSPKIVGAFADYAEFCFKVFGDRVKNWFTFNEPRVVAALGYDNGFHAPGRCSKCPAGGDSRTEPYIVTHNIILSHAAAVQRYREKYQPHQKGRIGILLDFVWYEPHSDSNADQAAAQRARDFHIGWFLDPITNGRYPSSMLKIVGNRLPGFSADESRMVKGSIDYVGINQYTSYYMKDPGAWNQTPVSYQDDWHVGFVYERNGVPIGPRANSDWLYIVPWGMNKAVTYVKERYGNPTMILSENGMDQPGNVSIADGVHDTVRIRYYRDYITELKKAIDNGARVAGYFAWSLLDNFEWRLGYTARFGIVYVDFNTLKRYPKDSALWFKNMLSEKKRS train_WT_idx003265 train +l-tryptophan OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O MRSSPVLLLVIALVAAAHLAPLECDGPNPNPEIGNTGGLSRQGFPAGFVFGTAASAYQVEGMARQGGRGPCIWDAFVAIPGMIAGNGTADVTVDEYHRYKEDVGIMKNMGFDAYRFSIIWSRIFPDGTGKVNQEGVDYYNRLIDYMLQQGITPYANLYHYDLPLALHQQYLGWLSPKIVGAFADYAEFCFKVFGDRVKNWFTFNEPRVVAALGYDNGFHAPGRCSKCPAGGDSRTEPYIVTHNIILSHAAAVQRYREKYQPHQKGRIGILLDFVWYEPHSDSNADQAAAQRARDFHIGWFLDPITNGRYPSSMLKIVGNRLPGFSADESRMVKGSIDYVGINQYTSYYMKDPGAWNQTPVSYQDDWHVGFVYERNGVPIGPRANSDWLYIVPWGMNKAVTYVKERYGNPTMILSENGMDQPGNVSIADGVHDTVRIRYYRDYITELKKAIDNGARVAGYFAWSLLDNFEWRLGYTARFGIVYVDFNTLKRYPKDSALWFKNMLSEKKRS train_WT_idx003266 train +l-tryptophan O=C[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO MRSSPVLLLVIALVAAAHLAPLECDGPNPNPEIGNTGGLSRQGFPAGFVFGTAASAYQVEGMARQGGRGPCIWDAFVAIPGMIAGNGTADVTVDEYHRYKEDVGIMKNMGFDAYRFSIIWSRIFPDGTGKVNQEGVDYYNRLIDYMLQQGITPYANLYHYDLPLALHQQYLGWLSPKIVGAFADYAEFCFKVFGDRVKNWFTFNEPRVVAALGYDNGFHAPGRCSKCPAGGDSRTEPYIVTHNIILSHAAAVQRYREKYQPHQKGRIGILLDFVWYEPHSDSNADQAAAQRARDFHIGWFLDPITNGRYPSSMLKIVGNRLPGFSADESRMVKGSIDYVGINQYTSYYMKDPGAWNQTPVSYQDDWHVGFVYERNGVPIGPRANSDWLYIVPWGMNKAVTYVKERYGNPTMILSENGMDQPGNVSIADGVHDTVRIRYYRDYITELKKAIDNGARVAGYFAWSLLDNFEWRLGYTARFGIVYVDFNTLKRYPKDSALWFKNMLSEKKRS train_WT_idx003267 train +o2 OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O MLERKEHKKMYKSGKNWAVVTLSTAALVFGATTVNASADTNIENNDSSTVQVTTGDNDIAVKSVTLGSGQVSAASDTTIRTSANANSASSAANTQNSNSQVASSAAITSSTSSAASSNNTDSKAAQENTNTAKNDDTQKAAPANESSEAKNEPAVNVNDSSAAKNDDQQSSKKNTTAKLNKDAENVVKKAGIDPNSLTDDQIKALNKMNFSKAAKSGTQMTYNDFQKIADTLIKQDGRYTVPFFKASEIKNMPAATTKDAQTNTIEPLDVWDSWPVQDVRTGQVANWNGYQLVIAMMGIPNQNDNHIYLLYNKYGDNELSHWKNVGPIFGYNSTAVSQEWSGSAVLNSDNSIQLFYTRVDTSDNNTNHQKIASATLYLTDNNGNVSLAQVANDHIVFEGDGYYYQTYDQWKATNKGADNIAMRDAHVIEDDNGDRYLVFEASTGLENYQGEDQIYNWLNYGGDDAFNIKSLFRILSNDDIKSRATWANAAIGILKLNKDEKNPKVAELYSPLISAPMVSDEIERPNVVKLGNKYYLFAATRLNRGSNDDAWMNANYAVGDNVAMVGYVADSLTGSYKPLNDSGVVLTASVPANWRTATYSYYAVPVAGKDDQVLVTSYMTNRNGVAGKGMDSTWAPSFLLQINPDNTTTVLAKMTNQGDWIWDDSSENLDMIGDLDSAALPGERDKPVDWDLIGYGLKPHDPATPNDPETPTTPETPETPNTPKTPKTPENPGTPQTPNTPNTPEIPLTPETPKQPETQTNNRLPQTGNNANKAMIGLGMGTLLSMFGLAEINKRRFN train_WT_idx003268 train +trans-resveratrol OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O MTKEVCSNIGLWLLLTLLIGNYVVNLEASHHVYKRLTQSTNTKSPSVNQPYRTGFHFQPPKNWMNDPNGPMIYKGIYHLFYQWNPKGAVWGNIVWAHSTSTDLINWDPHPPAIFPSAPFDINGCWSGSATILPNGKPVILYTGIDPKNQQVQNIAEPKNLSDPYLREWKKSPLNPLMAPDAVNGINASSFRDPTTAWLGQDKKWRVIIGSKIHRRGLAITYTSKDFLKWEKSPEPLHYDDGSGMWECPDFFPVTRFGSNGVETSSFGEPNEILKHVLKISLDDTKHDYYTIGTYDRVKDKFVPDNGFKMDGTAPRYDYGKYYASKTFFDSAKNRRILWGWTNESSSVEDDVEKGWSGIQTIPRKIWLDRSGKQLIQWPVREVERLRTKQVKNLRNKVLKSGSRLEVYGVTAAQADVEVLFKVRDLEKADVIEPSWTDPQLICSKMNVSVKSGLGPFGLMVLASKNLEEYTSVYFRIFKARQNSNKYVVLMCSDQSRSSLKEDNDKTTYGAFVDINPHQPLSLRALIDHSVVESFGGKGRACITSRVYPKLAIGKSSHLFAFNYGYQSVDVLNLNAWSMNSAQIS train_WT_idx003269 train +linoleate OC[C@H]1O[C@@](CO)(OC[C@@]2(O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@@H](O)[C@@H]1O MTKEVCSNIGLWLLLTLLIGNYVVNLEASHHVYKRLTQSTNTKSPSVNQPYRTGFHFQPPKNWMNDPNGPMIYKGIYHLFYQWNPKGAVWGNIVWAHSTSTDLINWDPHPPAIFPSAPFDINGCWSGSATILPNGKPVILYTGIDPKNQQVQNIAEPKNLSDPYLREWKKSPLNPLMAPDAVNGINASSFRDPTTAWLGQDKKWRVIIGSKIHRRGLAITYTSKDFLKWEKSPEPLHYDDGSGMWECPDFFPVTRFGSNGVETSSFGEPNEILKHVLKISLDDTKHDYYTIGTYDRVKDKFVPDNGFKMDGTAPRYDYGKYYASKTFFDSAKNRRILWGWTNESSSVEDDVEKGWSGIQTIPRKIWLDRSGKQLIQWPVREVERLRTKQVKNLRNKVLKSGSRLEVYGVTAAQADVEVLFKVRDLEKADVIEPSWTDPQLICSKMNVSVKSGLGPFGLMVLASKNLEEYTSVYFRIFKARQNSNKYVVLMCSDQSRSSLKEDNDKTTYGAFVDINPHQPLSLRALIDHSVVESFGGKGRACITSRVYPKLAIGKSSHLFAFNYGYQSVDVLNLNAWSMNSAQIS train_WT_idx003270 train +linoleate OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O MAGTTNHRARGSEDYNVFDDAKTYYASEERHQNRFGSRTRTYSQNSLMKQFERNGLREPYRRGSHDESSLPQGRRFLIQVDPTLESLQAQEDTDGNMQITIEDEGPKVLSLRTAASAGHNRFEVRGTYMLSNLLQELTLAKEYGRKQIVLDEGRLNENPVDRLSRLIRDHFWDGLTRRIDASSIEIAARDPKDWTDDPRPRIYVPAGVPEQYEYYKQVAEERPEIRLDVQQLPEKITPELIRDMNEKPGLLAVETEQVVDPETGRKTLQGLPFVVPGGRFNELYGWDSYMESLGLLVNDRVDLAKSMVLNFCFCIEHYGKILNATRSYYLGRSQPPFLTDMALRVYEKIKHEPDAKEFLRRSILAAIKEYHSVWTCEPRLDPVTGLSRYRPEGLGVPPETEAGHFVHILEPYVKKHNMEFKEFVRAYNYGEIKEPELDDYFMHDRAVRESGHDTTYRFEGICADLATIDLNSLLFKYETDIARTIRNVFNDKLVIPGEFCDRTPYQPGEVLASAAWDRRAKRRKLTVDKLMWDEEQGVFFDYDTAKRERCNYESSTTFWALWAGIATPKQAADMVKKGLPRFEAYGGLLAGTEKSRGDIGLERPNRQWDYPYGWAPQQMLAWTGLLRYSFTEEAERLAYKWLFMITKAFVDFNGVVVEKYDVTRPADPHRVDAEYGNQGLDFKGVAKEGFGWVNASYVYGLQIVNAHMRRALGTLTPYPTFIKAIEQSLEKELADLP train_WT_idx003271 train +linoleate OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O YYKQVAEERPEIRLDVQQLPEKITPELIRDMNEKPGLLAVETEQVVDPETGRKTLQGLPFVVPGGRFNELYGWDSYMESLGLLVNDRVDLAKSMVLNFCFCIEHYGKILNATRSYYLGRSQPPFLTDMALRVYEKIKHEPDAKEFLRRSILAAIKEYHSVWTCEPRLDPVTGLSRYRPEGLGVPPETEAGHFVHILEPYVKKHNMEFKEFVRAYNYGEIKEPELDDYFMHDRAVRESGHDTTYRFEGICADLATIDLNSLLFKYETDIARTIRNVFNDKLVIPGEFCDRTPYQPGEVLASAAWDRRAKRRKLTVDKLMWDEEQGVFFDYDTAKRERCNYESSTTFWALWAGIATPKQAADMVKKGLPRFEAYGGLLAGTEKSRGDIGLERPNRQWDYPYGWAPQQMLAWTGLLRYSFTEEAERLAYKWLFMITKAFVDFNGVVVEKYDVTRPADPHRVDAEYGNQGLDFKGVAKEGFGWVNASYVYGLQIVNAHMRRVLWRQPH train_WT_idx003272 train +linoleate OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O RSRGSEDYNVFDDAKTYYASEERHQNRFGSRTRTYSQNSLMKQFERNGLREPYRRGSHDESSLPQGRRFLIQVDPTLESLQAQEDTDGNMQITIEDEGPKVLSLRTAASAGHNRFEVRGTYMLSNLLQELTLAKEYGRKQIVLDEGRLNENPVDRLSRLIRDHFWDGLTRRIDASSIEIAARDPKDWTDDPRPRIYVPAGVPEQYEYYKQVAEERPEIRLDVQQLPEKITPELIRDMNEKPGLLAVETEQVVDPETGRKTLQGLPFVVPGGRFNELYGWDSYMESLGLLVNDRVDLAKSMVLNFCFCIEHYGKILNATRSYYLGRSQPPFLTDMALRVYEKIKHEPDAKEFLRRSILAAIKEYHSVWTCEPRLDPVTGLSRYRPEGLGVPPETEAGHFVHILEPYVKKHNMEFKEFVRAYNYGEIKEPELDDYFMHDRAVRESGHDTTYRFEGICADLATIDLNSLLFKYETDIARTIRNVFNDKLVIPGEFCDRTPYQPGEVLASAAWDRRAKRRKLTVDKLMWDEEQGVFFDYDTAKRERCNYESSTTFWALWAGIATPKQAADMVKKGLPRFEAYGGLLAGTEKSRGDIGLERPNRQWDYPYGWAPQQMLAWTGLLRYSFTEEAERLAYKWLFMITKAFVDFNGVVVEKYDVTRPADPHRVDAEYGNQGLDFKGVAKEGFGWVNASYVYGLQIVNAHMRRALGTLTPY train_WT_idx003274 train +(9z,11e)-(13s)-13-hydroperoxyoctadeca-9,11-dienoate O=[N+]([O-])c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 MKKRKILSLIAFLCISFIANAQQKLTSPDNNLVMTFQVDSKGAPTYELTYKNKVVIKPSTLGLELKKEDNTRTDFDWVDRRDLTKLDSKTNLYDGFEVKDTQTATFDETWQPVWGEEKEIRNHYNELAVTLYQPMNDRSIVIRFRLFNDGLGFRYEFPQQKSLNYFVIKEEHSQFGMNGDHIAFWIPGDYDTQEYDYTISRLSEIRGLMKEAITPNSSQTPFSQTGVQTALMMKTDDGLYINLHEAALVDYSCMHLNLDDKNMVFESWLTPDAKGDKGYMQTPCNTPWRTIIVSDDARNILASRITLNLNEPCKIADAASWVKPVKYIGVWWDMITGKGSWAYTDELTSVKLGETDYSKTKPNGKHSANTANVKRYIDFAAAHGFDAVLVEGWNEGWEDWFGNSKDYVFDFVTPYPDFDVKEIHRYAARKGIKMMMHHETSASVRNYERHMDKAYQFMADNGYNSVKSGYVGNIIPRGEHHYGQWMNNHYLYAVKKAADYKIMVNAHEATRPTGICRTYPNLIGNESARGTEYESFGGNKVYHTTILPFTRLVGGPMDYTPGIFETHCNKMNPANNSQVRSTIARQLALYVTMYSPLQMAADIPENYERFMDAFQFIKDVALDWDETNYLEAEPGEYITIARKAKDTDDWYVGCTAGENGHTSKLVFDFLTPGKQYIATVYADAKDADWKENPQAYTIKKGILTNKSKLNLHAANGGGYAISIKEVKDKSEAKGLKRL train_WT_idx003276 train +4-nitrocatechol OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O MKKRKILSLIAFLCISFIANAQQKLTSPDNNLVMTFQVDSKGAPTYELTYKNKVVIKPSTLGLELKKEDNTRTDFDWVDRRDLTKLDSKTNLYDGFEVKDTQTATFDETWQPVWGEEKEIRNHYNELAVTLYQPMNDRSIVIRFRLFNDGLGFRYEFPQQKSLNYFVIKEEHSQFGMNGDHIAFWIPGDYDTQEYDYTISRLSEIRGLMKEAITPNSSQTPFSQTGVQTALMMKTDDGLYINLHEAALVDYSCMHLNLDDKNMVFESWLTPDAKGDKGYMQTPCNTPWRTIIVSDDARNILASRITLNLNEPCKIADAASWVKPVKYIGVWWDMITGKGSWAYTDELTSVKLGETDYSKTKPNGKHSANTANVKRYIDFAAAHGFDAVLVEGWNEGWEDWFGNSKDYVFDFVTPYPDFDVKEIHRYAARKGIKMMMHHETSASVRNYERHMDKAYQFMADNGYNSVKSGYVGNIIPRGEHHYGQWMNNHYLYAVKKAADYKIMVNAHEATRPTGICRTYPNLIGNESARGTEYESFGGNKVYHTTILPFTRLVGGPMDYTPGIFETHCNKMNPANNSQVRSTIARQLALYVTMYSPLQMAADIPENYERFMDAFQFIKDVALDWDETNYLEAEPGEYITIARKAKDTDDWYVGCTAGENGHTSKLVFDFLTPGKQYIATVYADAKDADWKENPQAYTIKKGILTNKSKLNLHAANGGGYAISIKEVKDKSEAKGLKRL train_WT_idx003277 train +3,4-dihydroxyphenylacetate O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO MKKRKILSLIAFLCISFIANAQQKLTSPDNNLVMTFQVDSKGAPTYELTYKNKVVIKPSTLGLELKKEDNTRTDFDWVDRRDLTKLDSKTNLYDGFEVKDTQTATFDETWQPVWGEEKEIRNHYNELAVTLYQPMNDRSIVIRFRLFNDGLGFRYEFPQQKSLNYFVIKEEHSQFGMNGDHIAFWIPGDYDTQEYDYTISRLSEIRGLMKEAITPNSSQTPFSQTGVQTALMMKTDDGLYINLHEAALVDYSCMHLNLDDKNMVFESWLTPDAKGDKGYMQTPCNTPWRTIIVSDDARNILASRITLNLNEPCKIADAASWVKPVKYIGVWWDMITGKGSWAYTDELTSVKLGETDYSKTKPNGKHSANTANVKRYIDFAAAHGFDAVLVEGWNEGWEDWFGNSKDYVFDFVTPYPDFDVKEIHRYAARKGIKMMMHHETSASVRNYERHMDKAYQFMADNGYNSVKSGYVGNIIPRGEHHYGQWMNNHYLYAVKKAADYKIMVNAHEATRPTGICRTYPNLIGNESARGTEYESFGGNKVYHTTILPFTRLVGGPMDYTPGIFETHCNKMNPANNSQVRSTIARQLALYVTMYSPLQMAADIPENYERFMDAFQFIKDVALDWDETNYLEAEPGEYITIARKAKDTDDWYVGCTAGENGHTSKLVFDFLTPGKQYIATVYADAKDADWKENPQAYTIKKGILTNKSKLNLHAANGGGYAISIKEVKDKSEAKGLKRL train_WT_idx003278 train +3-(2,3-dihydroxyphenyl)propanoate O=C[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@H](O)CO MKKRKILSLIAFLCISFIANAQQKLTSPDNNLVMTFQVDSKGAPTYELTYKNKVVIKPSTLGLELKKEDNTRTDFDWVDRRDLTKLDSKTNLYDGFEVKDTQTATFDETWQPVWGEEKEIRNHYNELAVTLYQPMNDRSIVIRFRLFNDGLGFRYEFPQQKSLNYFVIKEEHSQFGMNGDHIAFWIPGDYDTQEYDYTISRLSEIRGLMKEAITPNSSQTPFSQTGVQTALMMKTDDGLYINLHEAALVDYSCMHLNLDDKNMVFESWLTPDAKGDKGYMQTPCNTPWRTIIVSDDARNILASRITLNLNEPCKIADAASWVKPVKYIGVWWDMITGKGSWAYTDELTSVKLGETDYSKTKPNGKHSANTANVKRYIDFAAAHGFDAVLVEGWNEGWEDWFGNSKDYVFDFVTPYPDFDVKEIHRYAARKGIKMMMHHETSASVRNYERHMDKAYQFMADNGYNSVKSGYVGNIIPRGEHHYGQWMNNHYLYAVKKAADYKIMVNAHEATRPTGICRTYPNLIGNESARGTEYESFGGNKVYHTTILPFTRLVGGPMDYTPGIFETHCNKMNPANNSQVRSTIARQLALYVTMYSPLQMAADIPENYERFMDAFQFIKDVALDWDETNYLEAEPGEYITIARKAKDTDDWYVGCTAGENGHTSKLVFDFLTPGKQYIATVYADAKDADWKENPQAYTIKKGILTNKSKLNLHAANGGGYAISIKEVKDKSEAKGLKRL train_WT_idx003279 train +3-(2,3-dihydroxyphenyl)propanoate OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O MKKRKILSLIAFLCISFIANAQQKLTSPDNNLVMTFQVDSKGAPTYELTYKNKVVIKPSTLGLELKKEDNTRTDFDWVDRRDLTKLDSKTNLYDGFEVKDTQTATFDETWQPVWGEEKEIRNHYNELAVTLYQPMNDRSIVIRFRLFNDGLGFRYEFPQQKSLNYFVIKEEHSQFGMNGDHIAFWIPGDYDTQEYDYTISRLSEIRGLMKEAITPNSSQTPFSQTGVQTALMMKTDDGLYINLHEAALVDYSCMHLNLDDKNMVFESWLTPDAKGDKGYMQTPCNTPWRTIIVSDDARNILASRITLNLNEPCKIADAASWVKPVKYIGVWWDMITGKGSWAYTDELTSVKLGETDYSKTKPNGKHSANTANVKRYIDFAAAHGFDAVLVEGWNEGWEDWFGNSKDYVFDFVTPYPDFDVKEIHRYAARKGIKMMMHHETSASVRNYERHMDKAYQFMADNGYNSVKSGYVGNIIPRGEHHYGQWMNNHYLYAVKKAADYKIMVNAHEATRPTGICRTYPNLIGNESARGTEYESFGGNKVYHTTILPFTRLVGGPMDYTPGIFETHCNKMNPANNSQVRSTIARQLALYVTMYSPLQMAADIPENYERFMDAFQFIKDVALDWDETNYLEAEPGEYITIARKAKDTDDWYVGCTAGENGHTSKLVFDFLTPGKQYIATVYADAKDADWKENPQAYTIKKGILTNKSKLNLHAANGGGYAISIKEVKDKSEAKGLKRL train_WT_idx003280 train +fe2+ NC(CO)(CO)CO MKKRKILSLIAFLCISFIANAQQKLTSPDNNLVMTFQVDSKGAPTYELTYKNKVVIKPSTLGLELKKEDNTRTDFDWVDRRDLTKLDSKTNLYDGFEVKDTQTATFDETWQPVWGEEKEIRNHYNELAVTLYQPMNDRSIVIRFRLFNDGLGFRYEFPQQKSLNYFVIKEEHSQFGMNGDHIAFWIPGDYDTQEYDYTISRLSEIRGLMKEAITPNSSQTPFSQTGVQTALMMKTDDGLYINLHEAALVDYSCMHLNLDDKNMVFESWLTPDAKGDKGYMQTPCNTPWRTIIVSDDARNILASRITLNLNEPCKIADAASWVKPVKYIGVWWDMITGKGSWAYTDELTSVKLGETDYSKTKPNGKHSANTANVKRYIDFAAAHGFDAVLVEGWNEGWEDWFGNSKDYVFDFVTPYPDFDVKEIHRYAARKGIKMMMHHETSASVRNYERHMDKAYQFMADNGYNSVKSGYVGNIIPRGEHHYGQWMNNHYLYAVKKAADYKIMVNAHEATRPTGICRTYPNLIGNESARGTEYESFGGNKVYHTTILPFTRLVGGPMDYTPGIFETHCNKMNPANNSQVRSTIARQLALYVTMYSPLQMAADIPENYERFMDAFQFIKDVALDWDETNYLEAEPGEYITIARKAKDTDDWYVGCTAGENGHTSKLVFDFLTPGKQYIATVYADAKDADWKENPQAYTIKKGILTNKSKLNLHAANGGGYAISIKEVKDKSEAKGLKRL train_WT_idx003283 train +catechol O=[N+]([O-])c1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1 MLRPVETPTREIKKLDGLWAFSLDRENCGIDQRWWESALQESRAIAVPGSFNDQFADADIRNYAGNVWYQREVFIPKGWAGQRIVLRFDAVTHYGKVWVNNQEVMEHQGGYTPFEADVTPYVIAGKSVRITVCVNNELNWQTIPPGMVITDENGKKKQSYFHDFFNYAGIHRSVMLYTTPNTWVDDITVVTHVAQDCNHASVDWQVVANGDVSVELRDADQQVVATGQGTSGTLQVVNPHLWQPGEGYLYELCVTAKSQTECDIYPLRVGIRSVAVKGEQFLINHKPFYFTGFGRHEDADLRGKGFDNVLMVHDHALMDWIGANSYRTSHYPYAEEMLDWADEHGIVVIDETAAVGFNLSLGIGFEAGNKPKELYSEEAVNGETQQAHLQAIKELIARDKNHPSVVMWSIANEPDTRPQGAREYFAPLAEATRKLDPTRPITCVNVMFCDAHTDTISDLFDVLCLNRYYGWYVQSGDLETAEKVLEKELLAWQEKLHQPIIITEYGVDTLAGLHSMYTDMWSEEYQCAWLDMYHRVFDRVSAVVGEQVWNFADFATSQGILRVGGNKKGIFTRDRKPKSAAFLLQKRWTGMNFGEKPQQGGKQ train_WT_idx003284 train +l-cysteine O=[N+]([O-])c1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1 MKVVNVPSNGREKFKKNWKFCVGTGRLGLALQKEYLDHLKLVQEKIGFRYIRGHGLLSDDVGIYREVEIDGEMKPFYNFTYIDRIVDSYLALNIRPFIEFGFMPKALASGDQTVFYWKGNVTPPKDYNKWRDLIVAVVSHFIERYGIEEVRTWLFEVWNEPNLVNFWKDANKQEYFKLYEVTARAVKSVDPHLQVGGPAICGGSDEWITDFLHFCAERRVPVDFVSRHAYTSKAPHKKTFEYYYQELELEPPEDMLEQFKTVRALIRQSPFPHLPLHITEYNTSYSPINPVHDTALNAAYIARILSEGGDYVDSFSYWTFSDVFEEMDVPKALFHGGFGLVALHSIPKPTFHAFTFFNALGDELLYRDGEMIVTRRKDGSIAAVLWNLVMEKGEGLTKEVQLVIPVSFSAVFIKRQIVNEQYGNAWRVWKQMGRPRFPSRQAVETLPSAQPHVMTEQRRATDGVIHLSIVLSKNEVTLIEIEQVRDETSTYVGLDDGEITSYSS train_WT_idx003286 train +l-cysteine O=[N+]([O-])c1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1 MATNLFFNAHHSPVGAFASFTLGFPGKSGGLDLELARPPRQNVFIGVESPHEPGLYHILPFAETAGEDESKRYDIENPDPNPQKPNILIPFAKERIEREFRVATDTWKAGDLTLTIYSPVKAVPDPETASEEELKLALVPAVIVEMTIDNTNGTRTRRAFFGFEGTDPYTSMRRIDDTCPQLRGVGQGRILGIASKDEGVRSALHFSMEDILTATLEENWTFGLGKVGALIADVPAGEKKTYQFAVCFYRGGCVTAGMDASYFYTRFFHNIEEVGLYALEQAEVLKEQAFRSNELIEKEWLSDDQKFMMAHAIRSYYGNTQLLEHEGKPIWVVNEGEYRMMNTFDLTVDQLFFELKMNPWTVKNVLDFYVERYSYEDRVRFPGDETEYPGGISFTHDMGVANTFSRPHYSSYELYGISGCFSHMTHEQLVNWVLCAAVYIEQTKDWAWRDRRLTILEQCLESMVRRDHPDPEKRNGVMGLDSTRTMGGAEITTYDSLDVSLGQARNNLYLAGKCWAAYVALEKLFRDVGKEELAALAREQAEKCAATIVSHVTEDGYIPAVMGEGNDSKIIPAIEGLVFPYFTNCHEALREDGRFGDYIRALRQHLQYVLREGICLFPDGGWKISSTSNNSWLSKIYLCQFIARRILGWEWDEQGKRADAAHVAWLTHPTLSIWSWSDQIIAGEISGSKYYPRGVTSILWLEEGE train_WT_idx003287 train +l-cysteine O=[N+]([O-])c1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1[N+](=O)[O-] MATNLFFNAHHSPVGAFASFTLGFPGKSGGLDLELARPPRQNVFIGVESPHEPGLYHILPFAETAGEDESKRYDIENPDPNPQKPNILIPFAKERIEREFRVATDTWKAGDLTLTIYSPVKAVPDPETASEEELKLALVPAVIVEMTIDNTNGTRTRRAFFGFEGTDPYTSMRRIDDTCPQLRGVGQGRILGIASKDEGVRSALHFSMEDILTATLEENWTFGLGKVGALIADVPAGEKKTYQFAVCFYRGGCVTAGMDASYFYTRFFHNIEEVGLYALEQAEVLKEQAFRSNELIEKEWLSDDQKFMMAHAIRSYYGNTQLLEHEGKPIWVVNEGEYRMMNTFDLTVDQLFFELKMNPWTVKNVLDFYVERYSYEDRVRFPGDETEYPGGISFTHDMGVANTFSRPHYSSYELYGISGCFSHMTHEQLVNWVLCAAVYIEQTKDWAWRDRRLTILEQCLESMVRRDHPDPEKRNGVMGLDSTRTMGGAEITTYDSLDVSLGQARNNLYLAGKCWAAYVALEKLFRDVGKEELAALAREQAEKCAATIVSHVTEDGYIPAVMGEGNDSKIIPAIEGLVFPYFTNCHEALREDGRFGDYIRALRQHLQYVLREGICLFPDGGWKISSTSNNSWLSKIYLCQFIARRILGWEWDEQGKRADAAHVAWLTHPTLSIWSWSDQIIAGEISGSKYYPRGVTSILWLEEGE train_WT_idx003288 train +l-cysteine O=[N+]([O-])c1ccccc1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O MATNLFFNAHHSPVGAFASFTLGFPGKSGGLDLELARPPRQNVFIGVESPHEPGLYHILPFAETAGEDESKRYDIENPDPNPQKPNILIPFAKERIEREFRVATDTWKAGDLTLTIYSPVKAVPDPETASEEELKLALVPAVIVEMTIDNTNGTRTRRAFFGFEGTDPYTSMRRIDDTCPQLRGVGQGRILGIASKDEGVRSALHFSMEDILTATLEENWTFGLGKVGALIADVPAGEKKTYQFAVCFYRGGCVTAGMDASYFYTRFFHNIEEVGLYALEQAEVLKEQAFRSNELIEKEWLSDDQKFMMAHAIRSYYGNTQLLEHEGKPIWVVNEGEYRMMNTFDLTVDQLFFELKMNPWTVKNVLDFYVERYSYEDRVRFPGDETEYPGGISFTHDMGVANTFSRPHYSSYELYGISGCFSHMTHEQLVNWVLCAAVYIEQTKDWAWRDRRLTILEQCLESMVRRDHPDPEKRNGVMGLDSTRTMGGAEITTYDSLDVSLGQARNNLYLAGKCWAAYVALEKLFRDVGKEELAALAREQAEKCAATIVSHVTEDGYIPAVMGEGNDSKIIPAIEGLVFPYFTNCHEALREDGRFGDYIRALRQHLQYVLREGICLFPDGGWKISSTSNNSWLSKIYLCQFIARRILGWEWDEQGKRADAAHVAWLTHPTLSIWSWSDQIIAGEISGSKYYPRGVTSILWLEEGE train_WT_idx003289 train +l-cysteine Cc1cc(=O)oc2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)ccc12 MATNLFFNAHHSPVGAFASFTLGFPGKSGGLDLELARPPRQNVFIGVESPHEPGLYHILPFAETAGEDESKRYDIENPDPNPQKPNILIPFAKERIEREFRVATDTWKAGDLTLTIYSPVKAVPDPETASEEELKLALVPAVIVEMTIDNTNGTRTRRAFFGFEGTDPYTSMRRIDDTCPQLRGVGQGRILGIASKDEGVRSALHFSMEDILTATLEENWTFGLGKVGALIADVPAGEKKTYQFAVCFYRGGCVTAGMDASYFYTRFFHNIEEVGLYALEQAEVLKEQAFRSNELIEKEWLSDDQKFMMAHAIRSYYGNTQLLEHEGKPIWVVNEGEYRMMNTFDLTVDQLFFELKMNPWTVKNVLDFYVERYSYEDRVRFPGDETEYPGGISFTHDMGVANTFSRPHYSSYELYGISGCFSHMTHEQLVNWVLCAAVYIEQTKDWAWRDRRLTILEQCLESMVRRDHPDPEKRNGVMGLDSTRTMGGAEITTYDSLDVSLGQARNNLYLAGKCWAAYVALEKLFRDVGKEELAALAREQAEKCAATIVSHVTEDGYIPAVMGEGNDSKIIPAIEGLVFPYFTNCHEALREDGRFGDYIRALRQHLQYVLREGICLFPDGGWKISSTSNNSWLSKIYLCQFIARRILGWEWDEQGKRADAAHVAWLTHPTLSIWSWSDQIIAGEISGSKYYPRGVTSILWLEEGE train_WT_idx003290 train +l-cysteine O=[N+]([O-])c1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1[N+](=O)[O-] MIKVRVPDFSDKKFSDRWRYCVGTGRLGLALQKEYIETLKYVKENIDFKYIRGHGLLCDDVGIYREDVVGDEVKPFYNFTYIDRIFDSFLEIGIRPFVEIGFMPKKLASGTQTVFYWEGNVTPPKDYEKWSDLVKAVLHHFISRYGIEEVLKWPFEIWNEPNLKEFWKDADEKEYFKLYKVTAKAIKEVNENLKVGGPAICGGADYWIEDFLNFCYEENVPVDFVSRHATTSKQGEYTPHLIYQEIMPSEYMLNEFKTVREIIKNSHFPNLPFHITEYNTSYSPQNPVHDTPFNAAYIARILSEGGDYVDSFSYWTFSDVFEERDVPRSQFHGGFGLVALNMIPKPTFYTFKFFNAMGEEMLYRDEHMLVTRRDDGSVALIAWNEVMDKTENPDEDYEVEIPVRFRDVFIKRQLIDEEHGNPWGTWIHMGRPRYPSKEQVNTLREVAKPEIMTSQPVANDGYLNLKFKLGKNAVVLYELTERIDESSTYIGLDDSKINGY train_WT_idx003291 train +l-cysteine Cc1cc(=O)oc2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)ccc12 MAHSMSRPVAATAAALLALALPQALAQANTSYVDYNIEANPDLYPLCIETIPLSFPDCQNGPLRSHLICDETATPYDRAASLISLFTLDELIANTGNTGLGVSRLGLPAYQVWSEALHGLDRANFSDSGAYNWATSFPQPILTTAALNRTLIHQIASIISTQGRAFNNAGRYGLDVYAPNINTFRHPVWGRGQETPGEDVSLAAVYAYEYITGIQGPDPESNLKLAATAKHYAGYDIENWHNHSRLGNDMNITQQDLSEYYTPQFHVAARDAKVQSVMCAYNAVNGVPACADSYFLQTLLRDTFGFVDHGYVSSDCDAAYNIYNPHGYASSQAAAAAEAILAGTDIDCGTTYQWHLNESITAGDLSRDDIEQGVIRLYTTLVQAGYFDSNTTKANNPYRDLSWSDVLETDAWNISYQAATQGIVLLKNSNNVLPLTEKAYPPSNTTVALIGPWANATTQLLGNYYGNAPYMISPRAAFEEAGYKVNFAEGTGISSTSTSGFAAALSAAQSADVIIYAGGIDNTLEAEALDRESIAWPGNQLDLIQKLASAAGKKPLIVLQMGGGQVDSSSLKNNTKVSALLWGGYPGQSGGFALRDIITGKKNPAGRLVTTQYPASYAEEFPATDMNLRPEGDNPGQTYKWYTGEAVYEFGHGLFYTTFAESSSNTTTKEVKLNIQDILSRTHEELASITQLPVLNFTANIRNTGKLESDYTAMVFANTSDAGPAPYPKKWLVGWDRLGEVKVGETRELRVPVEVGSFARVNEDGDWVLFPGTFELALNLERKVRVKVVLEGEEEVVLKWPGKE train_WT_idx003292 train +fe2+ O=[N+]([O-])c1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1 MAHSMSRPVAATAAALLALALPQALAQANTSYVDYNIEANPDLYPLCIETIPLSFPDCQNGPLRSHLICDETATPYDRAASLISLFTLDELIANTGNTGLGVSRLGLPAYQVWSEALHGLDRANFSDSGAYNWATSFPQPILTTAALNRTLIHQIASIISTQGRAFNNAGRYGLDVYAPNINTFRHPVWGRGQETPGEDVSLAAVYAYEYITGIQGPDPESNLKLAATAKHYAGYDIENWHNHSRLGNDMNITQQDLSEYYTPQFHVAARDAKVQSVMCAYNAVNGVPACADSYFLQTLLRDTFGFVDHGYVSSDCDAAYNIYNPHGYASSQAAAAAEAILAGTDIDCGTTYQWHLNESITAGDLSRDDIEQGVIRLYTTLVQAGYFDSNTTKANNPYRDLSWSDVLETDAWNISYQAATQGIVLLKNSNNVLPLTEKAYPPSNTTVALIGPWANATTQLLGNYYGNAPYMISPRAAFEEAGYKVNFAEGTGISSTSTSGFAAALSAAQSADVIIYAGGIDNTLEAEALDRESIAWPGNQLDLIQKLASAAGKKPLIVLQMGGGQVDSSSLKNNTKVSALLWGGYPGQSGGFALRDIITGKKNPAGRLVTTQYPASYAEEFPATDMNLRPEGDNPGQTYKWYTGEAVYEFGHGLFYTTFAESSSNTTTKEVKLNIQDILSRTHEELASITQLPVLNFTANIRNTGKLESDYTAMVFANTSDAGPAPYPKKWLVGWDRLGEVKVGETRELRVPVEVGSFARVNEDGDWVLFPGTFELALNLERKVRVKVVLEGEEEVVLKWPGKE train_WT_idx003293 train +l-ascorbate O=[N+]([O-])c1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1 MGSSSPLTRRNRAPPSSVSSVYLIFLCFFLYFLNFSNAQSSPVFACDVAANPSLAAYGFCNTVLKIEYRVADLVARLTLQEKIGFLVSKANGVTRLGIPTYEWWSEALHGVSYIGPGTHFSSQVPGATSFPQVILTAASFNVSLFQAIGKVVSTEARAMYNVGLAGLTYWSPNVNIFRDPRWGRGQETPGEDPLLASKYASGYVKGLQETDGGDSNRLKVAACCKHYTAYDVDNWKGVERYSFNAVVTQQDMDDTYQPPFKSCVVDGNVASVMCSYNQVNGKPTCADPDLLSGVIRGEWKLNGYIVSDCDSVDVLYKNQHYTKTPAEAAAISILAGLDLNCGSFLGQHTEEAVKSGLVNEAAIDKAISNNFLTLMRLGFFDGNPKNQIYGGLGPTDVCTSANQELAADAARQGIVLLKNTGCLPLSPKSIKTLAVIGPNANVTKTMIGNYEGTPCKYTTPLQGLAGTVSTTYLPGCSNVACAVADVAGATKLAATADVSVLVIGADQSIEAESRDRVDLHLPGQQQELVIQVAKAAKGPVLLVIMSGGGFDITFAKNDPKIAGILWVGYPGEAGGIAIADIIFGRYNPSGKLPMTWYPQSYVEKVPMTIMNMRPDKASGYPGRTYRFYTGETVYAFGDGLSYTKFSHTLVKAPSLVSLGLEENHVCRSSECQSLDAIGPHCENAVSGGGSAFEVHIKVRNGGDREGIHTVFLFTTPPAIHGSPRKHLVGFEKIRLGKREEAVVRFKVEICKDLSVVDEIGKRKIGLGKHLLHVGDLKHSLSIRI train_WT_idx003294 train +quercetin OC1OC[C@@H](O[C@@H]2OC[C@@H](O[C@@H]3OC[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O MVNNAALLAALSALLPTALAQNNQTYANYSAQGQPDLYPETLATLTLSFPDCEHGPLKNNLVCDSSAGYVERAQALISLFTLEELILNTQNSGPGVPRLGLPNYQVWNEALHGLDRANFATKGGQFEWATSFPMPILTTAALNRTLIHQIADIISTQARAFSNSGRYGLDVYAPNVNGFRSPLWGRGQETPGEDAFFLSSAYTYEYITGIQGGVDPEHLKVAATVKHFAGYDLENWNNQSRLGFDAIITQQDLSEYYTPQFLAAARYAKSRSLMCAYNSVNGVPSCANSFFLQTLLRESWGFPEWGYVSSDCDAVYNVFNPHDYASNQSSAAASSLRAGTDIDCGQTYPWHLNESFVAGEVSRGEIERSVTRLYANLVRLGYFDKKNQYRSLGWKDVVKTDAWNISYEAAVEGIVLLKNDGTLPLSKKVRSIALIGPWANATTQMQGNYYGPAPYLISPLEAAKKAGYHVNFELGTEIAGNSTTGFAKAIAAAKKSDAIIYLGGIDNTIEQEGADRTDIAWPGNQLDLIKQLSEVGKPLVVLQMGGGQVDSSSLKSNKKVNSLVWGGYPGQSGGVALFDILSGKRAPAGRLVTTQYPAEYVHQFPQNDMNLRPDGKSNPGQTYIWYTGKPVYEFGSGLFYTTFKETLASHPKSLKFNTSSILSAPHPGYTYSEQIPVFTFEANIKNSGKTESPYTAMLFVRTSNAGPAPYPNKWLVGFDRLADIKPGHSSKLSIPIPVSALARVDSHGNRIVYPGKYELALNTDESVKLEFELVGEEVTIENWPLEEQQIKDATPDA train_WT_idx003298 train +quercetin O=[N+]([O-])c1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1 MNIQNPVLKGFNPDPSIVRAGDDYYIATSTFEWFPGVQIHHSKDLVHWHLVAHPLSTTEFLDMKGNPDSGGIWAPDLSYADGKFWLIYTDVKVVDGMWKDCHNYLTTAEDIKGPWSKPILLNGAGFDASLFHDPSGKKYLVNMYWDQRVYHHNFYGIALQEYSVAEEKLIGKPEIIYKGTDIAYTEGPHLYYINDMYYLMTAEGGTTYQHSETIARSKTIHGPYEIQPDYPLLSAWKEVHNPLQKCGHASLVETQNGQWYLAHLTGRPLPAPAGFPSREREQHAFCPLGRETAIQKIEWQDGWPVVVGGQQGSLEVEAPDLPQQEWAPTYEERDDFDKDTLNINFQTLRIPFSEHLGSLTARPGFLRLYGRESLQSKFTQAHIARRWQSFNFDAGTSVEFSPNSFQQMAGLTCYYNTENWSSIHVTWNEEKGRIIDLVTADNGTFSMPLAGAEIPIPDEVKTVHFKVSVRGRIYQYAYSFDGETFHTLPIELPSWKLSDDYVRGGGFFTGAFVGINAIDITGTALPADFDYFTYKELD train_WT_idx003301 train +quercetin OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]3O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O MARKDVASMFAAALFIGAFAAVPTSVQSIGVCYGVIGNNLPSRSDVVQLYRSKGINGMRIYFADGQALSALRNSGIGLILDIGNDQLANIAASTSNAASWVQNNVRPYYPAVNIKYIAAGNEVQGGATQSILPAMRNLNAALSAAGLGAIKVSTSIRFDEVANSFPPSAGVFKNAYMTDVARLLASTGAPLLANVYPYFAYRDNPGSISLNYATFQPGTTVRDQNNGLTYTSLFDAMVDAVYAALEKAGAPAVKVVVSESGWPSAGGFAASAGNARTYNQGLINHVGGGTPKKREALETYIFAMFNENQKTGDATERSFGLFNPDKSPAYNIQF train_WT_idx003302 train +quercetin OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]3O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O MARKGVDVAVALVLVALAAFPAVHSIGVCNGVLGNNLPAPSDVVTLYRSKRIDAMRIYEPESKVLTALSGTGIAVLMDVGPALPSLASSPSAAAAWVKANVSSFPGVSFRYIAVRNEVMDSAGQSTILPAMRNVQRALAAAGSPIKVSTSVRFDVFNNTSPPSNGVLADKSGFLRPILNFLARPARPLLANVYPYFAYKGNPRDIQLTFATFVPGSTTVNDNGLTYTNLFDAMVDSIYAALEKAGTPGVKVVISESGWPSDQGFGATAQNARAYNQGLINHVGNGSPKKAGALESYIFAMFNENLKDGDELEKNFGLFKPNMSPAYAITF train_WT_idx003303 train +quercetin C[C@@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@H](O)[C@H](O)[C@H]1O MALSISQVAFEHHRTALGIGETQPRVSWRFDGNVSDWEQRAYEIEVKRAGHDADVFRSESSDSVLVPWPSSPLQSGEEATVRVRSFGSDGQHDTPWSDAVTVEPGLLTPDDWHDAVVIASDRPTEVDATHRPIQFRKEFSVDDSYVSARLYITALGLYEARINDQRVGDHVMAPGWQSYQYRHEYNTYDVTDLLKQGPNAIGVTVGEGWYSGRIGYDGGKRNIYGDTLGLLSLLVVTKSDGSKLYIPSDSSWKSSTGPIISSEIYDGEEYDSRLEQKGWSQVGFNSTGWLGTHELSFPKERLASPDGPPVRRVAEHKLANVFSSASGKTVLDFGQNLVGWLRIRVKGPKGQTIRFVHTEVMENGEVATRPLRQAKATDHFTLSGEGVQEWEPSFTYHGFRYVQVDGWPADTPLDENSVTAIVVHSDMERTGYFECSNPLISKLHENILWSMRGNFFSIPTDCPQRDERLGWTGDIHAFSRTANFIYDTAGFLRAWLKDARSEQLNHSYSLPYVIPNIHGNGETPTSIWGDAIVGVPWQLYESFGDKVMLEEQYGGAKDWVDKGIVRNDVGLWDRSTFQWADWLDPKAPADDPGDATTNKYLVSDAYLLHSTDMLANISTSLSKGEEASNYTEWHAKLTKEFQKAWITSNGTMANETQTGLALPLYFDLFPSAEQAQSAAKRLVNIIKQNDYKVGTGFAGTHLLGHTLSKYGESDAFYSMLRQTEVPSWLYQVVMNGTTTWERWDSMLPNGSINPGQMTSFNHYAVGSVGSWLHEVIGGLSPAEPGWRRINIEVVPGGDLQQASTKFLTPYGMASTKWWLDGQDQSCGGFDFHLVAEVPPNTRATVVLPGKGGEKVDVGSGVHEYHVRCVKL train_WT_idx003304 train +quercetin Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12 MGTQDPGNMGTGVPASEQISCAKEDPQVYCPEETGGTKDVQVTDCKSPEDSRPPKETDCCNPEDSGQLMVSYEGKAMGYQVPPFGWRICLAHEFTEKRKPFQANNVSLSNMIKHIGMGLRYLQWWYRKTHVEKKTPFIDMINSVPLRQIYGCPLGGIGGGTITRGWRGQFCRWQLNPGMYQHRTVIADQFTVCLRREGQTVYQQVLSLERPSVLRSWNWGLCGYFAFYHALYPRAWTVYQLPGQNVTLTCRQITPILPHDYQDSSLPVGVFVWDVENEGDEALDVSIMFSMRNGLGGGDDAPGGLWNEPFCLERSGETVRGLLLHHPTLPNPYTMAVAARVTAATTVTHITAFDPDSTGQQVWQDLLQDGQLDSPTGQSTPTQKGVGIAGAVCVSSKLRPRGQCRLEFSLAWDMPRIMFGAKGQVHYRRYTRFFGQDGDAAPALSHYALCRYAEWEERISAWQSPVLDDRSLPAWYKSALFNELYFLADGGTVWLEVLEDSLPEELGRNMCHLRPTLRDYGRFGYLEGQEYRMYNTYDVHFYASFALIMLWPKLELSLQYDMALATLREDLTRRRYLMSGVMAPVKRRNVIPHDIGDPDDEPWLRVNAYLIHDTADWKDLNLKFVLQVYRDYYLTGDQNFLKDMWPVCLAVMESEMKFDKDHDGLIENGGYADQTYDGWVTTGPSAYCGGLWLAAVAVMVQMAALCGAQDIQDKFSSILSRGQEAYERLLWNGRYYNYDSSSRPQSRSVMSDQCAGQWFLKACGLGEGDTEVFPTQHVVRALQTIFELNVQAFAGGAMGAVNGMQPHGVPDKSSVQSDEVWVGVVYGLAATMIQEGLTWEGFQTAEGCYRTVWERLGLAFQTPEAYCQQRVFRSLAYMRPLSIWAMQLALQQQQHKKASWPKVKQGTGLRTGPMFGPKEAMANLSPE train_WT_idx003305 train +quercetin O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c([N+](=O)[O-])c1 MAQLTLEEKAGLCSGESFWRTKAIDRLGIPSIMMTDGPHGLRKQAGEADHLGLNESIPATCFPTAAGLASSWDRELVRKVGEALGKESQAENVSILLGPGANIKRSPLCGRNFEYFSEDPYLTGELAAAHIAGVQSQGVGTSLKHFAVNNQEHRRMTTDAVVDERTLREIYLTGFEIAVKKSQPWTVMSAYNRMNGTYCSENETLLTRILKEEWGHEGIVVSDWGAVNEAAASVAAGMELEMPSSHGIGQRKIVAAVESGELSVEALDRAVTRLLTVIFKAVDSRKTDATYDKEAHHLLAREIARESMVLLKNEGNLLPLAKTGKLAIIGAMAEQVRYQGGGSSHIKPTKLDSIRDEIEKSARSAEIRYSKGYLLESDESDESLLNEAKQAAADSDVAVLFVGLPDRYESEGYDRTHLNLPANHIELIERIASVQPNVVVILSNGSPVVMPWLGHAKAVLEAYLGGQAAGGAIADLLFGDANPSGKLAETFPHSLKHNPSHPFYPGEGDRTEYREGIFVGYRYFDAKDIEPLFPFGHGLSYTAFSYSGLKLDKSEMTDRDIVQVRVNVKNTGGRFGKETVQLYVHSRNSSVIRPEKELKGFAKVSLNPEEEQTVTFALDKRSFAYYNAELKEWHAETGEYEILIGSSSRDIALRTALTVQSTTEIVPTFHRNTTLGELMENPATLPILAHLQSMAPQQQAQSDSVSPDMMMAMMRYMPLRALLPFTGGAMTEETLGMLLEQFNQAVRGEKNQPHASEGSSAAFNEYSTLGDLLAHEAAVAVLEKHLPGISTNPMISMGKGLTLKQLAGIPQANIPEELISTIVTDLSVVRG train_WT_idx003306 train +quercetin CC(O)=NC1C(Oc2ccc([N+](=O)[O-])cc2)OC(CO)C(O)C1O MISKCTFSATVFSLFSLCWGAPSSPVLEAPHTIPLPAAMRVQTGESGFSLKNGVRLPEKNPLSRQAERIFRDNGINTALVKNNADIIFTEDASLGREGYRLAVTPDSISIASGSVNGTLYALQSLVQSIAADKNGAPALPRMDVKDQPRFSWRGLMVDSCRHMMPVRDIKKVLDLMERYKFNTLHWHLTDDQGWRLPIAKYPRLTTVGGARAQSPVIGNRNKGDGIPYSGHYTADEIRDVVRYARDRGITVIPEVEMPGHASAAIAAYPELGNTDIPGYEPRVQETWGVHSYTFSPTEKTFRFLEDVIDEICALFPDSPYIHIGGDEAPKNQWKQSPTAQRVMKDNGLANEHELQSYFIRRVEKMINNRGKRLIGWDEIQEGGLSPTATMMVWRSQMPHIAAQALAQGNDIVMTPNSHLYFDYDQGPGKPAAPEYETINNNQLTWQHVYGLEPVPQGTPREREKQVLGCQANIWTEYIPNLPKWEYHVFPRALALAEVAWTPQELKNEKDFRKRLDRQLPFLDARGVNYKRPDNGAPAQPKAVITRERR train_WT_idx003307 train +quercetin O=[N+]([O-])c1ccc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)cc1 MFSRRNLLALGLAATVSAGPCDIYEAGDTPCVAAHSTTRALYSSFSGALYQLQRGSDDTTTTISPLTAGGIADASAQDTFCANTTCLITIIYDQSGNGNHLTQAPPGGFDGPDTDGYDNLASAIGAPVTLNGQKAYGVFMSPGTGYRNNEATGTATGDEAEGMYAVLDGTHYNDACCFDYGNAETSSTDTGAGHMEAIYLGNSTTWGYGAGDGPWIMVDMENNLFSGADEGYNSGDPSISYRFVTAAVKGGADKWAIRGANAASGSLSTYYSGARPDYSGYNPMSKEGAIILGIGGDNSNGAQGTFYEGVMTSGYPSDDTENSVQENIVAAKYVVGSLVSGPSFTSGEVVSLRVTTPGYTTRYIAHTDTTVNTQVVDDDSSTTLKEEASWTVVTGLANSQCFSFESVDTPGSYIRHYNFELLLNANDGTKQFHEDATFCPQAALNGEGTSLRSWSYPTRYFRHYENVLYAASNGGVQTFDSKTSFNNDVSFEIETAFAS train_WT_idx003308 train +o2 O=[N+]([O-])c1ccc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)cc1 MVAFSALSGVSALSLLLCLVQHAHGVSLKVSTQGGNSSSPILYGFMFEDINHSGDGGIYGQLLQNPGLQGTTPNLTAWAAVGDATIAIDGDSPLTSAIPSTIKLDVADDATGAVGLTNEGYWGIPVDGSEFQSSFWIKGDYSGDITVRLVGNYTGTEYGSATITHTSTADNFTQASVKFPTTKAPDGNVLYELTVDGSVAAGSSLNFGYLTLFGETYKSRENGLKPQLANVLADMKGSFLRFPGGNNLEGNSAENRWKWNETIGDLWDRPGREGTWTYYNTDGLGLHEYFYWCEDLGLVPVLGVWDGFALESGGNTPITGDALTPYIDDVLNELEYILGDTSTTYGAWRAANGQEEPWNLTMVEIGNEDMLGGGCESYAERFTAFYDAIHAAYPDLILIASTSEADCLPESMPEGSWVDYHDYSTPDGLVGQFNYFDNLDRSVPYFIGEYSRWEIDWPNMKGSVSEAVFMIGFERNSDVVKMAAYAPLLQLVNSTQWTPDLIGYTQSPDDIFLSTSYYVQEMFSRNRGDTIKEVTSDSDFGPLYWVASSAGDSYYVKLANYGSETQDLTVSIPGTSTGKLTVLADNDPDAYNSDTQTLVTPSESTVQASNGTFTFSLPAWAVAVLAAN train_WT_idx003309 train +arachidonate O=[N+]([O-])c1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1 MDMESWKLLRSVCVLSFLLGSCFVYQSLRVVDAQEDPKPAVTLQVDASNGGGRPIPETLFGIFFEEINHAGAGGLWAELVSNRGFEAGGQNTPSNIWPWSIVGDHSSIYVATDRSSCFERNKIALRMDVLCDSKGCPSGGVGVYNPGYWGMNIEEGKKYKVALYVRSTGDIDLSVSLTSSNGSRTLASEKIIASASDVSKWIKKEVLLEAKATDPSARLQLTTTKKGSIWIDQVSAMPVDTHKGHGFRNDLFQMMADIKPRFIRFPGGCFVEGEWLSNAFRWKETVGPWEERPGHFGDVWKYWTDDGLGHFEFFQMAEDIGAAPIWVFNNGISHNDEVETASIMPFVQEALDGIEFARGDANSTWGSVRAKMGRQEPFELKYVAIGNEDCGKTYYRGNYIVFYDAIKKAYPDIKIISNCDGSSHPLDHPADYYDYHIYTSASNLFSMYHQFDRTSRKGPKAFVSEYAVTGKDAGTGSLLASLAEAAFLIGLEKNSDIVEMASYAPLFVNTNDRRWNPDAIVFNSSHLYGTPSYWVQRFFAESSGATLLTSTLKGNSTSLVASAISWKNNGKDYIRIKAVNFGANSENMQVLVTGLDPNVMRVSGSKKTVLTSTNVMDENSFSQPEKVVPHESLLELAEEDMTVVLPPHSFSSFDLLKESAKIRMPISDSSSHQKTTTV train_WT_idx003310 train +arachidonate O=C[C@H](O)[C@@H](O)[C@@H](O)CO[C@@H]1O[C@@H](CO)[C@H](O)[C@H]1O MKKARMIVDKEYKIGEVDKRIYGSFIEHMGRAVYEGIYEPDHPEADEDGFRKDVQSLIKELQVPIIRYPGGNFLSGYNWEDGVGPVENRPRRLDLAWQTTETNEVGTNEFLSWAKKVNTEVNMAVNLGTRGIDAARNLVEYCNHPKGSYWSDLRRSHGYEQPYGIKTWCLGNEMDGPWQIGHKTADEYGRLAAETAKVMKWVDPSIELVACGSSNSGMPTFIDWEAKVLEHTYEHVDYISLHTYYGNRDNNLPNYLARSMDLDHFIKSVAATCDYVKAKTRSKKTINLSLDEWNVWYHSNEADKKVEPWITARPILEDIYNFEDALLVGSLLITMLQHADRVKIACLAQLVNVIAPIMTEKGGEAWRQPIFYPYMHASVYGRGESLKPLISSPKYDCSDFTDVPYVDAAVVYSEEEETLTIFAVNKAEDQMETEISLRGFESYQIAEHIVLEHQDIKATNQHNRKNVVPHSNGSSSVSENGLTAHFTPLSWNVIRLKKQS train_WT_idx003311 train +arachidonate OC[C@@H]1O[C@@H](OC[C@@H]2O[C@@H](OC[C@@H]3OC(O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O MKKARMIVDKEYKIGEVDKRIYGSFIEHMGRAVYEGIYEPDHPEADEDGFRKDVQSLIKELQVPIIRYPGGNFLSGYNWEDGVGPVENRPRRLDLAWQTTETNEVGTNEFLSWAKKVNTEVNMAVNLGTRGIDAARNLVEYCNHPKGSYWSDLRRSHGYEQPYGIKTWCLGNEMDGPWQIGHKTADEYGRLAAETAKVMKWVDPSIELVACGSSNSGMPTFIDWEAKVLEHTYEHVDYISLHTYYGNRDNNLPNYLARSMDLDHFIKSVAATCDYVKAKTRSKKTINLSLDEWNVWYHSNEADKKVEPWITARPILEDIYNFEDALLVGSLLITMLQHADRVKIACLAQLVNVIAPIMTEKGGEAWRQPIFYPYMHASVYGRGESLKPLISSPKYDCSDFTDVPYVDAAVVYSEEEETLTIFAVNKAEDQMETEISLRGFESYQIAEHIVLEHQDIKATNQHNRKNVVPHSNGSSSVSENGLTAHFTPLSWNVIRLKKQS train_WT_idx003312 train +arachidonate O=[N+]([O-])c1ccc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)cc1 MGSKEMPRRTRTILCFLLLFCVSCKCLASEFEITQVASLGVDSSPHLARKIPDTLFGIFFEEINHAGAGGIWAELVSNRGFEAGGPHTPSNINPWSIIGDDSSIFVGTDRTSCFSRNKVALRMEVLCDNCPVGGVGIYNPGFWGMNIEDGKTYNLVMHVKSPETIEMTVSLTSSDGLQVLASAAIRVPGGSNWIKLDQKLVAKGTDRTSRLQITARTKGVVWLDQVSLMPSDTYKGHGFRTELISMLLDLKPRFLRFPGGCFVEGSWLRNAFRWRDSIGPWEERPGHYGDVWNYWTDDGLGYYEFLQLAEDLGAAPVWVFNNGISHHDEVDTTAIAPFVKDILDSLEFARGSAESTWGSVRAAMGHPEPFPVKYVAIGNEDCGKENYRGNYLKFYNAIREAYPDIQMISNCDGSSTPLDHPADLYDFHVYTGSSALFSMKNTFDNTSRSGPKAFVSEYAVTGNDAGRGSLLASLAEAAFLTGLEKNSDVVQMASYAPLFINDNDRTWNPDAIVFNSWQQYGTPSYWMQTLFRESSGATVHPISLSSSCSGLLAASAITWHDDENSFLRVKIVNFGPDAVGLTISATGLQGSINAFGSTATVLTSGGVMDENSFANPNKVVPVTVELRDAAEEMQVTLPPHSLTAFDLALAQSRLVADV train_WT_idx003313 train +arachidonate O=[N+]([O-])c1ccc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)cc1 MRNALFLIFISLCSVCKSSAQGYSNPVIPGFHPDPSVCKAGDDYYLVNSSFQYFPGVPLFHSKDLVHWEQIGNCLTRPSQLDLTNANSGSGIFAPTIRYNDGVFYMITTNVSGKGNFLVHTTDPRSEWSEPVWLEQGGIDPSLYFEDGKCFMVSNPDGYINLCEIDPMTGKQLSSSKRIWNGTGGRYAEGPHIYKKDGWYYLLISEGGTELGHKVTIARSRYIDGPYQGNPANPILTHANESGQSSPIQGTGHADLVEGTDGSWWMVCLAYRIMPGTHHTLGRETYLAPVRWDKDAWPVVNSNGTISLKMDVPTLPQQEMKGRPERIDFKEGKLSPEWIHLQNPEAKNYIFTKDGKLRLIATPVTLSDWKSPTFVALRQEHFDMEASAPVVLQKAGVNDEAGISVFMEFHSHYDLFVRQDKDRKRSVGLRYKLGEITHYAKEVSLPTDGEVELVVKSDINYYYFGYKVNGIYHDLGKMNTRYLSTETAGGFTGVVLGLYITSASKDSKAYADFEYFKYKGKPGENK train_WT_idx003315 train +arachidonate O=[N+]([O-])c1ccc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)cc1 ANTKNREPKVSSVFLCFSIFYVTVLLNCNHVYGQTSTVFACDVAKNTNVSSYGFCDNSLSVEDRVSDLVKRLTLQEKIGNLGNSAVEVSRLGIPKYEWWSEALHGVSNIGPGTHFSSLVPGATNFPMPILTAASFNTSLFQAIGSVVSNEARAMYNVGLAGLTYWSPNINIFRDPRWGRGQETPGEDPLLSSKYAAGYVKGLQQTDDGDSDKLKVAACCKHYTAYDVDNWKGVQRYTFDAVVSQQDLDDTFQPPFKSCVIDGNVASVMCSYNKVNGKPTCADPDLLKGVIRGKWKLNGYIVSDCDSVEVLYKDQHYTKTPEEAAAKTILSGLDLDCGSYLGQYTGGAVKQGLVDEASITNAVSNNFATLMRLGFFDGDPSKQPYGNLGPKDVCTPENQELAREAARQGIVLLKNSPRSLPLSSKAIKSLAVIGPNANATRVMIGNYEGIPCKYTSPLQGLTAFVPTSYAPGCPDVQCANAQIDDAAKIAASADATIIVVGANLAIEAESLDRVNILLPGQQQQLVNEVANVSKGPVILVIMSGGGMDVSFAKTNDKITSILWVGYPGEAGGAAIADVIFGSYNPSGRLPMTWYPQSYVEKVPMTNMNMRADPATGYPGRTYRFYKGETVFSFGDGMSFGTVEHKIVKAPQLVSVPLAEDHECRSLECKSLDVADKHCQNLAFDIHLSVKNMGKMSSSHSVLLFFTPPNVHNAPQKHLLGFEKVQLAGKSEGMVRFKVDVCNDLSVVDELGNRKVPLGDHMLHVGNLKHSLSVRI train_WT_idx003316 train +arachidonate OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](O[C@@H]4[C@@H](O)[C@H](O[C@@H]5[C@@H](O)[C@H](O[C@@H]6[C@@H](O)[C@H](O[C@@H]7[C@@H](O)[C@H](O)O[C@H](CO)[C@H]7O)O[C@H](CO)[C@H]6O)O[C@H](CO)[C@H]5O)O[C@H](CO)[C@H]4O)O[C@H](CO)[C@H]3O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O MQLSFILTSSVFILLLEFVKASVISNPFKPNGNLKFKRGGGHNVAWDYDNNVIRGVNLGGWFVLEPYMTPSLFEPFQNGNDQSGVPVDEYHWTQTLGKEAASRILQKHWSTWITEQDFKQISNLGLNFVRIPIGYWAFQLLDNDPYVQGQVQYLEKALGWARKNNIRVWIDLHGAPGSQNGFDNSGLRDSYNFQNGDNTQVTLNVLNTIFKKYGGNEYSDVVIGIELLNEPLGPVLNMDKLKQFFLDGYNSLRQTGSVTPVIIHDAFQVFGYWNNFLTVAEGQWNVVVDHHHYQVFSGGELSRNINDHISVACNWGWDAKKESHWNVAGEWSAALTDCAKWLNGVNRGARYEGAYDNAPYIGSCQPMLDISQWSDEHKTDTRRYIEAQLDAFEYTGGWVFWSWKTENAPEWSFQTLTYNGLFPQPVTDRQFPNQCGFH train_WT_idx003317 train +arachidonate OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]3O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O MQLSFILTSSVFILLLEFVKASVISNPFKPNGNLKFKRGGGHNVAWDYDNNVIRGVNLGGWFVLEPYMTPSLFEPFQNGNDQSGVPVDEYHWTQTLGKEAASRILQKHWSTWITEQDFKQISNLGLNFVRIPIGYWAFQLLDNDPYVQGQVQYLEKALGWARKNNIRVWIDLHGAPGSQNGFDNSGLRDSYNFQNGDNTQVTLNVLNTIFKKYGGNEYSDVVIGIELLNEPLGPVLNMDKLKQFFLDGYNSLRQTGSVTPVIIHDAFQVFGYWNNFLTVAEGQWNVVVDHHHYQVFSGGELSRNINDHISVACNWGWDAKKESHWNVAGEWSAALTDCAKWLNGVNRGARYEGAYDNAPYIGSCQPMLDISQWSDEHKTDTRRYIEAQLDAFEYTGGWVFWSWKTENAPEWSFQTLTYNGLFPQPVTDRQFPNQCGFH train_WT_idx003318 train +benzene-1,2,4-triol OCC1OC(OCC2OC(OCC3OC(O)C(O)C(O)C3O)C(O)C(O)C2O)C(O)C(O)C1O MQLSFILTSSVFILLLEFVKASVISNPFKPNGNLKFKRGGGHNVAWDYDNNVIRGVNLGGWFVLEPYMTPSLFEPFQNGNDQSGVPVDEYHWTQTLGKEAASRILQKHWSTWITEQDFKQISNLGLNFVRIPIGYWAFQLLDNDPYVQGQVQYLEKALGWARKNNIRVWIDLHGAPGSQNGFDNSGLRDSYNFQNGDNTQVTLNVLNTIFKKYGGNEYSDVVIGIELLNEPLGPVLNMDKLKQFFLDGYNSLRQTGSVTPVIIHDAFQVFGYWNNFLTVAEGQWNVVVDHHHYQVFSGGELSRNINDHISVACNWGWDAKKESHWNVAGEWSAALTDCAKWLNGVNRGARYEGAYDNAPYIGSCQPMLDISQWSDEHKTDTRRYIEAQLDAFEYTGGWVFWSWKTENAPEWSFQTLTYNGLFPQPVTDRQFPNQCGFH train_WT_idx003319 train +3-bromogentisate O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 MQLSFILTSSVFILLLEFVKASVISNPFKPNGNLKFKRGGGHNVAWDYDNNVIRGVNLGGWFVLEPYMTPSLFEPFQNGNDQSGVPVDEYHWTQTLGKEAASRILQKHWSTWITEQDFKQISNLGLNFVRIPIGYWAFQLLDNDPYVQGQVQYLEKALGWARKNNIRVWIDLHGAPGSQNGFDNSGLRDSYNFQNGDNTQVTLNVLNTIFKKYGGNEYSDVVIGIELLNEPLGPVLNMDKLKQFFLDGYNSLRQTGSVTPVIIHDAFQVFGYWNNFLTVAEGQWNVVVDHHHYQVFSGGELSRNINDHISVACNWGWDAKKESHWNVAGEWSAALTDCAKWLNGVNRGARYEGAYDNAPYIGSCQPMLDISQWSDEHKTDTRRYIEAQLDAFEYTGGWVFWSWKTENAPEWSFQTLTYNGLFPQPVTDRQFPNQCGFH train_WT_idx003321 train +2,5-dihydroxybenzoate O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O MQKHWWHKATVYQIYPKSFMDTNGDGIGDLKGITSKLDYLQKLGVMAIWLSPVYDSPMDDNGYDIANYEAITDIFGNMADMDNLLTQAKMRGIKIIMDLVVNHTSDEHAWFIEAREHPDSSERDYYIWCDQPNDLESIFGGSAWQYDDKSDQYYLHFFSKKQPDLNWENANLRQKIYDMMNFWIDKGIGGFRMDVIDMIGKIPAQHIVSNGPKLHAYLKEMNAASFGQHDLLTVGETWGATPEIAKQYSNPVNHELSMVFQFEHIGLQHKPEAPKWDYVKELNVPALKTIFNKWQTELELGQGWNSLFWNNHDLPRVLSIWGNTGKYREKSAKALAILLHLMRGTPYIYQGEEIGMTNYPFKDLNELDDIESLNYAKEAFTNGKSMETIMDSIRMIGRDNARTPMQWDASQNAGFSTADKTWLPVNPNYKDINVQAALKNSNSIFYTYQQLIQLRKENDWLVDADFELLPTADKVFAYLRKVREERYLIVVNVSDQEEVLEIDVDKQETLISNTNESAALANHKLQPWDAFCIKIN train_WT_idx003322 train +3-bromogentisate OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](OC[C@H]4OC(O)[C@H](O)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O MQKHWWHKATVYQIYPKSFMDTNGDGIGDLKGITSKLDYLQKLGVMAIWLSPVYDSPMDDNGYDIANYEAITDIFGNMADMDNLLTQAKMRGIKIIMDLVVNHTSDEHAWFIEAREHPDSSERDYYIWCDQPNDLESIFGGSAWQYDDKSDQYYLHFFSKKQPDLNWENANLRQKIYDMMNFWIDKGIGGFRMDVIDMIGKIPAQHIVSNGPKLHAYLKEMNAASFGQHDLLTVGETWGATPEIAKQYSNPVNHELSMVFQFEHIGLQHKPEAPKWDYVKELNVPALKTIFNKWQTELELGQGWNSLFWNNHDLPRVLSIWGNTGKYREKSAKALAILLHLMRGTPYIYQGEEIGMTNYPFKDLNELDDIESLNYAKEAFTNGKSMETIMDSIRMIGRDNARTPMQWDASQNAGFSTADKTWLPVNPNYKDINVQAALKNSNSIFYTYQQLIQLRKENDWLVDADFELLPTADKVFAYLRKVREERYLIVVNVSDQEEVLEIDVDKQETLISNTNESAALANHKLQPWDAFCIKIN train_WT_idx003323 train +3-isopropylgentisate O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO[C@H]3O[C@H](CO[C@H]4O[C@H](CO[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H](O)[C@H]3O)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O MQKHWWHKATVYQIYPKSFMDTNGDGIGDLKGITSKLDYLQKLGVMAIWLSPVYDSPMDDNGYDIANYEAITDIFGNMADMDNLLTQAKMRGIKIIMDLVVNHTSDEHAWFIEAREHPDSSERDYYIWCDQPNDLESIFGGSAWQYDDKSDQYYLHFFSKKQPDLNWENANLRQKIYDMMNFWIDKGIGGFRMDVIDMIGKIPAQHIVSNGPKLHAYLKEMNAASFGQHDLLTVGETWGATPEIAKQYSNPVNHELSMVFQFEHIGLQHKPEAPKWDYVKELNVPALKTIFNKWQTELELGQGWNSLFWNNHDLPRVLSIWGNTGKYREKSAKALAILLHLMRGTPYIYQGEEIGMTNYPFKDLNELDDIESLNYAKEAFTNGKSMETIMDSIRMIGRDNARTPMQWDASQNAGFSTADKTWLPVNPNYKDINVQAALKNSNSIFYTYQQLIQLRKENDWLVDADFELLPTADKVFAYLRKVREERYLIVVNVSDQEEVLEIDVDKQETLISNTNESAALANHKLQPWDAFCIKIN train_WT_idx003324 train +l-tryptophan O=C[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O MQKHWWHKATVYQIYPKSFMDTNGDGIGDLKGITSKLDYLQKLGVMAIWLSPVYDSPMDDNGYDIANYEAITDIFGNMADMDNLLTQAKMRGIKIIMDLVVNHTSDEHAWFIEAREHPDSSERDYYIWCDQPNDLESIFGGSAWQYDDKSDQYYLHFFSKKQPDLNWENANLRQKIYDMMNFWIDKGIGGFRMDVIDMIGKIPAQHIVSNGPKLHAYLKEMNAASFGQHDLLTVGETWGATPEIAKQYSNPVNHELSMVFQFEHIGLQHKPEAPKWDYVKELNVPALKTIFNKWQTELELGQGWNSLFWNNHDLPRVLSIWGNTGKYREKSAKALAILLHLMRGTPYIYQGEEIGMTNYPFKDLNELDDIESLNYAKEAFTNGKSMETIMDSIRMIGRDNARTPMQWDASQNAGFSTADKTWLPVNPNYKDINVQAALKNSNSIFYTYQQLIQLRKENDWLVDADFELLPTADKVFAYLRKVREERYLIVVNVSDQEEVLEIDVDKQETLISNTNESAALANHKLQPWDAFCIKIN train_WT_idx003325 train +l-tryptophan OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O MGNLHKTTFVLLMFCLAALGSADYLKYKDPKQPLGVRIKDLLGRMTLAEKIGQMTQIERENATAEAMSKYFIGSVLSGGGSVPSPQASAAAWQSMVNEMQKGALSTRLGIPMIYGIDAVHGHNNVYKATIFPHNVGLGATRDPMLVKRIGEATALEVRATGIPYAFAPCIAVCRDPRWGRCYESYSEDPKVVQSMTTLISGLQGDVPAGSEGRPYVGGSKKVAACAKHYVGDGGTFMGINENDTIIDAHGLMTIHMPAYYNSIIRGVSTVMTSYSSWNGKKMHANHFLVTDFLKNKLKFRGFVISDWQGIDRITSPPGVNYSYSVEAGVGAGIDMIMVPFAYTEFIDDLTYQVKNNIIPMSRINDAVYRILRVKFTMGLFESPYADPSLVGELGKQEHRDLAREAVRKSLVLLKNGKSASTPLLPLPKKAGKILVAGSHADDLGNQCGGWTITWQGQTGNDKTAGTTILSAIKSTVDPSTEVVFSENPDSAAVDSGKYDYAIVVVGEPPYAETFGDNLNLTIPAPGPSVIQNVCKSVRCVVVLISGRPLVVEPYISAMDAFVAAWLPGSEGQGVADVLFGDYGFSGKLARTWFKSADQLPMNVGDKHYDPLFPFGFGLTTEAKK train_WT_idx003326 train +l-tryptophan OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O MGNLHKTTFVLLMFCLAALGSADYLKYKDPKQPLGVRIKDLLGRMTLAEKIGQMTQIERENATAEAMSKYFIGSVLSGGGSVPSPQASAAAWQSMVNEMQKGALSTRLGIPMIYGIDAVHGHNNVYKATIFPHNVGLGATRDPMLVKRIGEATALEVRATGIPYAFAPCIAVCRDPRWGRCYESYSEDPKVVQSMTTLISGLQGDVPAGSEGRPYVGGSKKVAACAKHYVGDGGTFMGINENDTIIDAHGLMTIHMPAYYNSIIRGVSTVMTSYSSWNGKKMHANHFLVTDFLKNKLKFRGFVISDWQGIDRITSPPGVNYSYSVEAGVGAGIDMIMVPFAYTEFIDDLTYQVKNNIIPMSRINDAVYRILRVKFTMGLFESPYADPSLVGELGKQEHRDLAREAVRKSLVLLKNGKSASTPLLPLPKKAGKILVAGSHADDLGNQCGGWTITWQGQTGNDKTAGTTILSAIKSTVDPSTEVVFSENPDSAAVDSGKYDYAIVVVGEPPYAETFGDNLNLTIPAPGPSVIQNVCKSVRCVVVLISGRPLVVEPYISAMDAFVAAWLPGSEGQGVADVLFGDYGFSGKLARTWFKSADQLPMNVGDKHYDPLFPFGFGLTTEAKK train_WT_idx003327 train +l-tryptophan O=C[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO MGNLHKTTFVLLMFCLAALGSADYLKYKDPKQPLGVRIKDLLGRMTLAEKIGQMTQIERENATAEAMSKYFIGSVLSGGGSVPSPQASAAAWQSMVNEMQKGALSTRLGIPMIYGIDAVHGHNNVYKATIFPHNVGLGATRDPMLVKRIGEATALEVRATGIPYAFAPCIAVCRDPRWGRCYESYSEDPKVVQSMTTLISGLQGDVPAGSEGRPYVGGSKKVAACAKHYVGDGGTFMGINENDTIIDAHGLMTIHMPAYYNSIIRGVSTVMTSYSSWNGKKMHANHFLVTDFLKNKLKFRGFVISDWQGIDRITSPPGVNYSYSVEAGVGAGIDMIMVPFAYTEFIDDLTYQVKNNIIPMSRINDAVYRILRVKFTMGLFESPYADPSLVGELGKQEHRDLAREAVRKSLVLLKNGKSASTPLLPLPKKAGKILVAGSHADDLGNQCGGWTITWQGQTGNDKTAGTTILSAIKSTVDPSTEVVFSENPDSAAVDSGKYDYAIVVVGEPPYAETFGDNLNLTIPAPGPSVIQNVCKSVRCVVVLISGRPLVVEPYISAMDAFVAAWLPGSEGQGVADVLFGDYGFSGKLARTWFKSADQLPMNVGDKHYDPLFPFGFGLTTEAKK train_WT_idx003328 train +l-tryptophan OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O MKKFPEGFLWGVATASYQIEGSPLADGAGMSIWHTFSHTPGNVKNGDTGDVACDHYNRWKEDIEIIEKIGAKAYRFSISWPRILPEGTGKVNQKGLDFYNRIIDTLLEKNITPFITIYHWDLPFSLQLKGGWANRDIADWFAEYSRVLFENFGDRVKHWITLNEPWVVAIVGHLYGVHAPGMKDIYVAFHTVHNLLRAHAKSVKVFRETVKDGKIGIVFNNGYFEPASEREEDIRAARFMHQFNNYPLFLNPIYRGEYPDLVLEFAREYLPRNYEDDMEEIKQEIDFVGLNYYSGHMVKYDPNSPARVSFVERNLPKTAMGWEIVPEGIYWILKGVKEEYNPQEVYITENGAAFDDVVSEGGKVHDQNRIDYLRAHIEQVWRAIQDGVPLKGYFVWSLLDNFEWAEGYSKRFGIVYVDYNTQKRIIKDSGYWYSNVIKNNGLTD train_WT_idx003329 train +l-tryptophan O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 MKKFPEGFLWGVATASYQIEGSPLADGAGMSIWHTFSHTPGNVKNGDTGDVACDHYNRWKEDIEIIEKIGAKAYRFSISWPRILPEGTGKVNQKGLDFYNRIIDTLLEKNITPFITIYHWDLPFSLQLKGGWANRDIADWFAEYSRVLFENFGDRVKHWITLNEPWVVAIVGHLYGVHAPGMKDIYVAFHTVHNLLRAHAKSVKVFRETVKDGKIGIVFNNGYFEPASEREEDIRAARFMHQFNNYPLFLNPIYRGEYPDLVLEFAREYLPRNYEDDMEEIKQEIDFVGLNYYSGHMVKYDPNSPARVSFVERNLPKTAMGWEIVPEGIYWILKGVKEEYNPQEVYITENGAAFDDVVSEGGKVHDQNRIDYLRAHIEQVWRAIQDGVPLKGYFVWSLLDNFEWAEGYSKRFGIVYVDYNTQKRIIKDSGYWYSNVIKNNGLTD train_WT_idx003330 train +l-tryptophan OC[C@H]1O[C@@H](O)[C@@H](O)[C@@H](O)C1O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@@H]1O MFKKHTISLLILFLLASAVLAKPIEAHTVSPVNPNAQQTTKTVMNWLAHLPNRTENRVLSGAFGGYSHDTFSMAEADRIRSATGQSPAIYGCDYARGWLETANIEDSIDVSCNSDLMSYWKNGGIPQISLHLANPAFQSGHFKTPITNDQYKKILDSSTAEGKRLNAMLSKIADGLQELENQGVPVLFRPLHEMNGEWFWWGLTSYNQKDNERISLYKQLYKKIYHYMTDTRGLDHLIWVYSPDANRDFKTDFYPGASYVDIVGLDAYFQDAYSINGYDQLTALNKPFAFTEVGPQTANGSFDYSLFINAIKQRYPKTIYFLAWNDEWSPAVNKGASALYHDSWTLNKGEIWNGDSLTPIVE train_WT_idx003331 train +l-tryptophan OC[C@H]1OC(O[C@H]2[C@H](O)[C@H](O)C(O[C@H]3[C@H](O)[C@H](O)C(O[C@H]4[C@H](O)[C@H](O)C(O[C@H]5[C@H](O)[C@H](O)C(O[C@H]6[C@H](O)[C@H](O)C(O[C@H]7[C@H](O)[C@H](O)C(O[C@H]8[C@H](O)[C@H](O)C(O[C@H]9[C@H](O)[C@H](O)C(O[C@H]%10[C@H](O)[C@H](O)C(O)O[C@@H]%10CO)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO)O[C@@H]2CO)[C@@H](O)[C@@H](O)[C@@H]1O MFKKHTISLLILFLLASAVLAKPIEAHTVSPVNPNAQQTTKTVMNWLAHLPNRTENRVLSGAFGGYSHDTFSMAEADRIRSATGQSPAIYGCDYARGWLETANIEDSIDVSCNSDLMSYWKNGGIPQISLHLANPAFQSGHFKTPITNDQYKKILDSSTAEGKRLNAMLSKIADGLQELENQGVPVLFRPLHEMNGEWFWWGLTSYNQKDNERISLYKQLYKKIYHYMTDTRGLDHLIWVYSPDANRDFKTDFYPGASYVDIVGLDAYFQDAYSINGYDQLTALNKPFAFTEVGPQTANGSFDYSLFINAIKQRYPKTIYFLAWNDEWSPAVNKGASALYHDSWTLNKGEIWNGDSLTPIVE train_WT_idx003332 train +l-tryptophan Cc1cc(=O)oc2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)ccc12 MKLPTLGKCVVRTLMGAVALGAISVNAQTLSSNSTGTNNGFYYTFWKDSGDASMTLLSGGRYQSSWGNSTNNWVGGKGWNPGNNSRVISYSGSYGVDSSQNSYLALYGWTRSPLIEYYVIESYGSYNPASCSGGTDYGSFQSDGATYNVRRCQRVNQPSIDGTQTFYQYFSVRNPKKGFGNISGTITFANHVNFWASKGLNLGNHNYQVLATEGYQSRGSSDITVSEGTSGGGTSSVGGASSSVNSSTGGGSSGGITVRARGANGSEHINLRVGGAVVANWTLGTSFQNYLYSGNASGDIQVQFDNDASGRDVVVDYIIVNGETRQAEDMEHNSAVYANGRCGGGSYSENMHCNGEIGFGYTYDCFSGNCSGGNGGSNSSAGNSSSGNTGGGGSNCSGYVGITFDDGPNSNTATLVNLLRQNNLTPVTWFNQGNNVASNAHLMSQQLSVGEVHNHSYTHPHMTSWTYQQVYDELNRTNQAIQNAGAPKPTLFRPPYGELNSTIQQAAQALGLRVVTWDVDSQDWNGASAAAIANAANQLQNGQVILMHDGSYTNTNSAIAQIATNLRAKGLCPGRIDPNTGRAVAPSSSGGSSSVALSSSSRSSSSAGGNTGGNCQCNWWGTFYPLCQTQTSGWGWENSRSCISTSTCNSQGTGGGGVVCN train_WT_idx003334 train +l-tryptophan O[C@@H]1[C@@H](O)[C@H](O)OC[C@H]1O MFKFKKNFLVGLSAALMSISLFSATASAASTDYWQNWTDGGGIVNAVNGSGGNYSVNWSNTGNFVVGKGWTTGSPFRTINYNAGVWAPNGNGYLTLYGWTRSPLIEYYVVDSWGTYRPTGTYKGTVKSDGGTYDIYTTTRYNAPSIDGDRTTFTQYWSVRQSKRPTGSNATITFTNHVNAWKSHGMNLGSNWAYQVMATEGYQSSGSSNVTVW train_WT_idx003336 train +l-tryptophan O[C@@H]1[C@@H](O)[C@H](O)OC[C@H]1O MTVYKRKSRVLIAVVTLLHVLSHAPTKMLTTDVLLTRCMHLCHFRTSDSVYTNETSEERSMSDRLNITRVMSYDRWTDLVGELEVRELKHVMSHRTYSLCDLSCSTVLDSNSMFSLGKGWQAISSRQGVGATVYGWTRSPSLIEYYVVDSWGSYHPSNTITGTFVTVKCDGGTYDIYTAVRVNAPSIEGTTFTQYWSVRQSATIQLAVIKPLTLQNATITFTFSNHFDAWKTMTSEATHSTEGYFSSGITYEQPHQPHRNTWATSLTSQTKHTARSLPINLDRDKQCSQNESQSAASIYCRATSSTPKYWTTKGQNTNFKRASQGTNSDISSRRNNCIQAKIERHKQVRTHTKHRQIAQNRGRAWHTVRQTQKYRGQKWEK train_WT_idx003337 train +l-tryptophan O=[N+]([O-])c1ccccc1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O MTKTLPKDFIFGGATAAYQAEGATHTDGKGPVAWDKYLEDNYWYTAEPASDFYHKYPVDLELAEEYGVNGIRISIAWSRIFPTGYGEVNEKGVEFYHKLFAECHKRHVEPFVTLHHFDTPEALHSNGDFLNRENIEHFIDYAAFCFEEFPEVNYWTTFNEIGPIGDGQYLVGKFPPGIKYDLAKVFQSHHNMMVSHARAVKLYKDKGYKGEIGVVHALPTKYPYDPENPADVRAAELEDIIHNKFILDATYLGHYSDKTMEGVNHILAENGGELDLRDEDFQALDAAKDLNDFLGINYYMSDWMQAFDGETEIIHNGKGEKGSSKYQIKGVGRRVAPDYVPRTDWDWIIYPEGLYDQIMRVKNDYPNYKKIYITENGLGYKDEFVDNTVYDDGRIDYVKQHLEVLSDAIADGANVKGYFIWSLMDVFSWSNGYEKRYGLFYVDFDTQERYPKKSAHWYKKLAETQVIE train_WT_idx003338 train +l-tryptophan O=[N+]([O-])c1ccccc1O[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O)[C@H](O)[C@H]1O MTKTLPKDFIFGGATAAYQAEGATHTDGKGPVAWDKYLEDNYWYTAEPASDFYHKYPVDLELAEEYGVNGIRISIAWSRIFPTGYGEVNEKGVEFYHKLFAECHKRHVEPFVTLHHFDTPEALHSNGDFLNRENIEHFIDYAAFCFEEFPEVNYWTTFNEIGPIGDGQYLVGKFPPGIKYDLAKVFQSHHNMMVSHARAVKLYKDKGYKGEIGVVHALPTKYPYDPENPADVRAAELEDIIHNKFILDATYLGHYSDKTMEGVNHILAENGGELDLRDEDFQALDAAKDLNDFLGINYYMSDWMQAFDGETEIIHNGKGEKGSSKYQIKGVGRRVAPDYVPRTDWDWIIYPEGLYDQIMRVKNDYPNYKKIYITENGLGYKDEFVDNTVYDDGRIDYVKQHLEVLSDAIADGANVKGYFIWSLMDVFSWSNGYEKRYGLFYVDFDTQERYPKKSAHWYKKLAETQVIE train_WT_idx003339 train +l-tryptophan O=[N+]([O-])c1ccccc1O[C@@H]1O[C@H](COP(=O)(O)O)[C@H](O)[C@H](O)[C@H]1O MTKTLPEDFIFGGATAAYQAEGATNTDGKGRVAWDTYLEENYWYTAEPASDFYNRYPVDLELSEKFGVNGIRISIAWSRIFPNGYGEVNPKGVEYYHKLFAECHKRHVEPFVTLHHFDTPEVLHKDGDFLNRKTIDYFVDYAEYCFKEFPEVKYWTTFNEIGPIGDGQYLVGKFPPGIKYDFEKVFQSHHNMMVAHARAVKLFKDGGYKGEIGVVHALPTKYPFDPSNPEDVRAAELEDIIHNKFILDATYLGKYSRETMEGVQHILSVNGGKLNITDEDYAILDAAKDLNDFLGINYYMSDWMRGYDGESEITHNATGDKGGSKYQLKGVGQREFDVDVPRTDWDWMIYPQGLYDQIMRVVKDYPNYHKIYITENGLGYKDEFIESEKTVHDDARIDYVRQHLNVIADAIIDGANVKGYFIWSLMDVFSWSNGYEKRYGLFYVDFETQERYPKKSAYWYKELAETKEIK train_WT_idx003340 train +l-tryptophan N=c1nc(O)c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]5[C@@H](O)[C@H](n6cnc7c(O)nc(=N)[nH]c76)O[C@@H]5COP(=O)(O)O[C@H]4[C@H]3O)c2[nH]1 MKKRIFIGSSSEQLTILNEIVDLLGDDVECIPWTDAFALNKSGLDSLIKQTRLADYSILIATKDDLTKQRGESLTKPRDNVVFEFGLFLGAAGPEKCYLIAEEDTDLPTDLDGITVAKFTRNSGQYNSLDKIVESIRTHLVKIAEMSQLGLLPSTALAIGYYNSFIKRVCEEIHGSECVELEGKKIKVKSFRVDVVIPETLDDNGVGNFTTLYNKRYGLSKATTCTNPALLGTRGFPFHFKVDPPDANQESPVDIHLLDIPSTLSTIVESLKLYLPSNQVGQDFDMDYLEMRELENFAKVLKYLIGRNAATKGYVNVLTNVKL train_WT_idx003341 train +l-tryptophan CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MKIGIIGAMEEEVTLLRDKIENRQTISLGGCEIYTGQLNGTEVALLKSGIGKVAAALGATLLLEHCKPDVIINTGSAGGLAPTLKVGDIVVSDEARYHDADVTAFGYEYGQLPGCPAGFKADDKLIAAAEACIAELNLNAVRGLIVSGDAFINGSVGLAKIRHNFPQAIAVEMEATAIAHVCHNFNVPFVVVRAISDVADQQSHLSFDEFLAVAAKQSSLMVESLVQKLAHG train_WT_idx003342 train +l-tryptophan Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O MSDKLPYKVADIGLAAWGRKALDIAENEMPGLMRMRERYSASKPLKGARIAGCLHMTVETAVLIETLVTLGAEVQWSSCNIFSTQDHAAAAIAKAGIPVYAWKGETDEEYLWCIEQTLYFKDGPLNMILDDGGDLTNLIHTKYPQLLPGIRGISEETTTGVHNLYKMMANGILKVPAINVNDSVTKSKFDNLYGCRESLIDGIKRATDVMIAGKVAVVAGYGDVGKGCAQALRGFGARVIITEIDPINALQAAMEGYEVTTMDEACQEGNIFVTTTGCIDIILGRHFEQMKDDAIVCNIGHFDVEIDVKWLNENAVEKVNIKPQVDRYRLKNGRRIILLAEGRLVNLGCAMGHPSFVMSNSFTNQVMAQIELWTHPDKYPVGVHFLPKKLDEAVAEAHLGKLNVKLTKLTEKQAQYLGMSCDGPFKPDHYRY train_WT_idx003343 train +l-tryptophan Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O MSDKLPYKVADIGLAAWGRKALDIAENEMPGLMRMRERYSASKPLKGARIAGCLHMTVETAVLIETLVTLGAEVQWSSCNIFSTQDHAAAAIAKAGIPVYAWKGETDEEYLWCIEQTLYFKDGPLNMILDDGGDLTNLIHTKYPQLLPGIRGISEETTTGVHNLYKMMANGILKVPAINVNDSVTKSKFDNLYGCRESLIDGIKRATDVMIAGKVAVVAGYGDVGKGCAQALRGFGARVIITEIDPINALQAAMEGYEVTTMDEACQEGNIFVTTTGCIDIILGRHFEQMKDDAIVCNIGHFDVEIDVKWLNENAVEKVNIKPQVDRYRLKNGRRIILLAEGRLVNLGCAMGHPSFVMSNSFTNQVMAQIELWTHPDKYPVGVHFLPKKLDEAVAEAHLGKLNVKLTKLTEKQAQYLGMSCDGPFKPDHYRY train_WT_idx003344 train +l-tryptophan CCCCC/C=C\CC1OC1CCCCCCCC(=O)O MGFFADLFKVVYSTWRQYIYTTGALLTLTWKWFTEGNEYFVEHVYPEPECLKNWNHKFVQLKNIRMHYVEEGPADGDVLLMVHGFPEFWYSWRFQLEHFKHTHRCIAIDMRGYNTTDRPSGISDYNLTHLVEDIRQFIEILELKRVTLAAHDWGAIVCWRVAMLHSNLIDRLVICNVPHPFAFFEVYNMSKEQRNKSWYIYLFQSQYIPEIAMRSNKMKMLEAMFRGSKAGIRNSENFTDEDMLAWKHVFSQPGGTTGPLNYYRDLFNAPAIPRKLQIVQPKVLILWGDEDAFLDKKGAELSVQFCRDCRVQMIRGASHWVQQDQPQLVNVYMEQFMNEDSYRPIGEIKTFKSHL train_WT_idx003348 train +l-tryptophan CCCCCC1OC1C/C=C\CCCCCCCC(=O)O MLFESIYIQCLNKFSKYKKFVCHTTCNCPNYKIIGYLLYFLCLCRPINCSLPLSRHDLAFGSFSYYLTMFLYRILVRLLQFYYFVKFSAILFLGFAVKGRSLFEKKQREKPNVLEGWDSRYIKLKKVRLHYVQTGSDDKPLMLFIHGYPEFWYSWRFQLKEFADKYRCVAIDQRGYNLSDKPKHVDNYSIDELTGDIRDVIEGLGYDKAIVVAHDWGGLVAWQFAEQYPEMVDKLICCNIPRPGSFRKRIYTSWSQFRKSWYMFFYQNEKIPEMLCSADDMKMLELCFRAKEIGIQNNKNFTDEDLEAWKYSFSMNGASFKYPINYYRNIFNAKKQQADLVLEMPTLIIWGTADGALDIEAAVDSLNTLKQGTMKKIEGASHWVQQDEPEMVNEHIKKFLNKYQ train_WT_idx003349 train +l-tryptophan CCCCCC1OC1C/C=C\CCCCCCCC(=O)O MGFFADLFKVVYSTWRQYIYTTGALLTLTWKWFTEGNEYFVEHVYPEPECLKNWNHKFVQLKNIRMHYVEEGPADGDVLLMVHGFPEFWYSWRFQLEHFKHTHRCIAIDMRGYNTTDRPSGISDYNLTHLVEDIRQFIEILELKRVTLAAHDWGAIVCWRVAMLHSNLIDRLVICNVPHPFAFFEVYNMSKEQRNKSWYIYLFQSQYIPEIAMRSNKMKMLEAMFRGSKAGIRNSENFTDEDMLAWKHVFSQPGGTTGPLNYYRDLFNAPAIPRKLQIVQPKVLILWGDEDAFLDKKGAELSVQFCRDCRVQMIRGASHWVQQDQPQLVNVYMEQFMNEDSYRPIGEIKTFKSHL train_WT_idx003350 train +l-tryptophan CCCCC/C=C\C/C=C\C=C\C=C\[C@@H]1O[C@H]1CCCC(=O)O MPEIVDTCSLASPASVCRTKHLHLRCSVDFTRRTLTGTAALTVQSQEDNLRSLVLDTKDLTIEKVVINGQEVKYALGERQSYKGSPMEISLPIALSKNQEIVIEISFETSPKSSALQWLTPEQTSGKEHPYLFSQCQAIHCRAILPCQDTPSVKLTYTAEVSVPKELVALMSAIRDGETPDPEDPSRKIYKFIQKVPIPCYLIALVVGALESRQIGPRTLVWSEKEQVEKSAYEFSETESMLKIAEDLGGPYVWGQYDLLVLPPSFPYGGMENPCLTFVTPTLLAGDKSLSNVIAHEISHSWTGNLVTNKTWDHFWLNEGHTVYLERHICGRLFGEKFRHFNALGGWGELQNSVKTFGETHPFTKLVVDLTDIDPDVAYSSVPYEKGFALLFYLEQLLGGPEIFLGFLKAYVEKFSYKSITTDDWKDFLYSYFKDKVDVLNQVDWNAWLYSPGLPPIKPNYDMTLTNACIALSQRWITAKEDDLNSFNATDLKDLSSHQLNEFLAQTLQRAPLPLGHIKRMQEVYNFNAINNSEIRFRWLRLCIQSKWEDAIPLALKMATEQGRMKFTRPLFKDLAAFDKSHDQAVRTYQEHKASMHPVTAMLVGKDLKVD train_WT_idx003351 train +l-tryptophan [Mn+2] MFLLPLPAAARVAVRHLSVKRLWAPGPAAADMTKGLVLGIYSKEKEEDEPQFTSAGENFNKLVSGKLREILNISGPPLKAGKTRTFYGLHEDFPSVVVVGLGKKTAGIDEQENWHEGKENIRAAVAAGCRQIQDLEIPSVEVDPCGDAQAAAEGAVLGLYEYDDLKQKRKVVVSAKLHGSEDQEAWQRGVLFASGQNLARRLMETPANEMTPTKFAEIVEENLKSASIKTDVFIRPKSWIEEQEMGSFLSVAKGSEEPPVFLEIHYKGSPNASEPPLVFVGKGITFDSGGISIKAAANMDLMRADMGGAATICSAIVSAAKLDLPINIVGLAPLCENMPSGKANKPGDVVRARNGKTIQVDNTDAEGRLILADALCYAHTFNPKVIINAATLTGAMDIALGSGATGVFTNSSWLWNKLFEASIETGDRVWRMPLFEHYTRQVIDCQLADVNNIGKYRSAGACTAAAFLKEFVTHPKWAHLDIAGVMTNKDEVPYLRKGMAGRPTRTLIEFLFRFSQDSA train_WT_idx003352 train +l-tryptophan CC(C)C[C@H](N)C(O)=NCC(=O)O MFLLPLPAAARVAVRHLSVKRLWAPGPAAADMTKGLVLGIYSKEKEEDEPQFTSAGENFNKLVSGKLREILNISGPPLKAGKTRTFYGLHEDFPSVVVVGLGKKTAGIDEQENWHEGKENIRAAVAAGCRQIQDLEIPSVEVDPCGDAQAAAEGAVLGLYEYDDLKQKRKVVVSAKLHGSEDQEAWQRGVLFASGQNLARRLMETPANEMTPTKFAEIVEENLKSASIKTDVFIRPKSWIEEQEMGSFLSVAKGSEEPPVFLEIHYKGSPNASEPPLVFVGKGITFDSGGISIKAAANMDLMRADMGGAATICSAIVSAAKLDLPINIVGLAPLCENMPSGKANKPGDVVRARNGKTIQVDNTDAEGRLILADALCYAHTFNPKVIINAATLTGAMDIALGSGATGVFTNSSWLWNKLFEASIETGDRVWRMPLFEHYTRQVIDCQLADVNNIGKYRSAGACTAAAFLKEFVTHPKWAHLDIAGVMTNKDEVPYLRKGMAGRPTRTLIEFLFRFSQDSA train_WT_idx003354 train +l-tryptophan N[C@@H](CO)C(O)=NCC(=O)O MFLLPLPAAARVAVRHLSVKRLWAPGPAAADMTKGLVLGIYSKEKEEDEPQFTSAGENFNKLVSGKLREILNISGPPLKAGKTRTFYGLHEDFPSVVVVGLGKKTAGIDEQENWHEGKENIRAAVAAGCRQIQDLEIPSVEVDPCGDAQAAAEGAVLGLYEYDDLKQKRKVVVSAKLHGSEDQEAWQRGVLFASGQNLARRLMETPANEMTPTKFAEIVEENLKSASIKTDVFIRPKSWIEEQEMGSFLSVAKGSEEPPVFLEIHYKGSPNASEPPLVFVGKGITFDSGGISIKAAANMDLMRADMGGAATICSAIVSAAKLDLPINIVGLAPLCENMPSGKANKPGDVVRARNGKTIQVDNTDAEGRLILADALCYAHTFNPKVIINAATLTGAMDIALGSGATGVFTNSSWLWNKLFEASIETGDRVWRMPLFEHYTRQVIDCQLADVNNIGKYRSAGACTAAAFLKEFVTHPKWAHLDIAGVMTNKDEVPYLRKGMAGRPTRTLIEFLFRFSQDSA train_WT_idx003356 train +l-tryptophan N[C@@H](CS)C(O)=NCC(=O)O MAHTLGLTQPNSTEPHKISFTAKEIDVIEWKGDILVVGVTEKDLAKDGNSKFENPILSKVDAHLSGLLAQVSSEEDFTGKPGQSTVLRLPGLGSKRIALIGLGQSVSSPVAFHSLGEAVATVSKASQSTSAAIVLASSVSDESKLSSVSALASGIVLGLFEDGRYKSESKKPSLKAVDIIGFGTGAEVEKKLKYAEDVSYGVIFGRELINSPANVLTPAVLAEEAAKVASTYSDVFTANILNEEQCKELKMGSYLAVAAASANPPHFIHLVYKPPNGSVKTKLALVGKGLTFDSGGYNIKTGPGCSIELMKFDMGGSAAVLGAAKAIGEIKPPGVEVHFIVAACENMISGTGMRPGDVITASNGKTIEVNNTDAEGRLTLADALVYACNQGVDKIVDLATLTGACVIALGTSMAGIYTPSDELAKEVIAASERSGEKLWRMPLEESYWEMMKSGVADMVNTGGRAGGSITAALFLKQFVSEKVQWMHIDMAGPVWNEKKKSGTGFGVATLVEWVQKNSSS train_WT_idx003357 train +l-tryptophan [Mn+2] MATLRVSSLFASSSSSLHSNPSVFTKYQSSPKWAFSFPVTPLCSKRSKRIVHCIAGDTLGLTRPNESDAPKISIGAKDTAVVQWQGDLLAIGATENDMARDENSKFKNPLLQQLDSELNGLLSAASSEEDFSGKSGQSVNLRFPGGRITLVGLGSSASSPTSYHSLGQAAAAAAKSSQARNIAVALASTDGLSAESKINSASAIATGVVLGSFEDNRFRSESKKSTLESLDILGLGTGPEIERKIKYAEHVCAGVILGRELVNAPANIVTPAVLAEEAKKIASTYSDVISVNILDAEQCKELKMGAYLAVAAAATENPPYFIHLCFKTPTKERKTKLALVGKGLTFDSGGYNLKVGAGSRIELMKNDMGGAAAVLGAAKALGEIRPSRVEVHFIVAACENMISAEGMRPGDIVTASNGKTIEVNNTDAEGRLTLADALIYACNQGVEKIIDLATLTGAIMVALGPSVAGAFTPNDDLAREVVEAAEASGEKLWRMPMEESYWESMKSGSGDMINTGPGNGGAITGALFLKQFVDEKVQWLHLDVAGPVWSDEKKNATGYGVSTLVEWVLRN train_WT_idx003360 train +l-tryptophan CC(C)C[C@H](N=C(O)[C@@H](N)CC(C)C)C(=O)O MATLRVSSLFASSSSSLHSNPSVFTKYQSSPKWAFSFPVTPLCSKRSKRIVHCIAGDTLGLTRPNESDAPKISIGAKDTAVVQWQGDLLAIGATENDMARDENSKFKNPLLQQLDSELNGLLSAASSEEDFSGKSGQSVNLRFPGGRITLVGLGSSASSPTSYHSLGQAAAAAAKSSQARNIAVALASTDGLSAESKINSASAIATGVVLGSFEDNRFRSESKKSTLESLDILGLGTGPEIERKIKYAEHVCAGVILGRELVNAPANIVTPAVLAEEAKKIASTYSDVISVNILDAEQCKELKMGAYLAVAAAATENPPYFIHLCFKTPTKERKTKLALVGKGLTFDSGGYNLKVGAGSRIELMKNDMGGAAAVLGAAKALGEIRPSRVEVHFIVAACENMISAEGMRPGDIVTASNGKTIEVNNTDAEGRLTLADALIYACNQGVEKIIDLATLTGAIMVALGPSVAGAFTPNDDLAREVVEAAEASGEKLWRMPMEESYWESMKSGSGDMINTGPGNGGAITGALFLKQFVDEKVQWLHLDVAGPVWSDEKKNATGYGVSTLVEWVLRN train_WT_idx003361 train +l-tryptophan [Mn+2] MFLLPLPAAARVAVRQLSVRRFWGPGPDAANMTKGLVLGIYSKEKEDDAPQFTSAGENFDKLVSGKLREILNISGPPLKAGKTRTFYGLHEDFSSVVVVGLGKKGAGVDDQENWHEGKENIRAAVAAGCRQIQDLEIPSVEVDPCGDAQAAAEGAVLGLYEYDELKQKKKVVVSAKLHGSGDQEAWQRGVLFASGQNLARHLMETPANEMTPTRFAEVIEKNLKSASSKTDVHIRPKSWIEEQEMGSFLSVAKGSEEPPVFLEIHYKGSPDASDPPLVFVGKGITFDSGGISIKASANMDLMRADMGGAATICSTIVSAAKLDLPINLVGLAPLCENMPSGKANKPGDVVRAKNGKTIQVDNTDAEGRLILADALCYAHTFNPKVIINAATLTGAMDIALGSGATGVFTNSSWLWNKLFEASIETGDRVWRMPLFEHYTKQIVDCQLADVNNIGKYRSAGACTAAAFLKEFVTHPKWAHLDIAGVMTNKDEVPYLRKGMAGRPTRTLIEFLLRFSQDSA train_WT_idx003364 train +l-tryptophan [Cu+2] MFLLPLPAAARVAVRQLSVRRFWGPGPDAANMTKGLVLGIYSKEKEDDAPQFTSAGENFDKLVSGKLREILNISGPPLKAGKTRTFYGLHEDFSSVVVVGLGKKGAGVDDQENWHEGKENIRAAVAAGCRQIQDLEIPSVEVDPCGDAQAAAEGAVLGLYEYDELKQKKKVVVSAKLHGSGDQEAWQRGVLFASGQNLARHLMETPANEMTPTRFAEVIEKNLKSASSKTDVHIRPKSWIEEQEMGSFLSVAKGSEEPPVFLEIHYKGSPDASDPPLVFVGKGITFDSGGISIKASANMDLMRADMGGAATICSTIVSAAKLDLPINLVGLAPLCENMPSGKANKPGDVVRAKNGKTIQVDNTDAEGRLILADALCYAHTFNPKVIINAATLTGAMDIALGSGATGVFTNSSWLWNKLFEASIETGDRVWRMPLFEHYTKQIVDCQLADVNNIGKYRSAGACTAAAFLKEFVTHPKWAHLDIAGVMTNKDEVPYLRKGMAGRPTRTLIEFLLRFSQDSA train_WT_idx003365 train +l-tryptophan [Zn+2] MKYTKTLLAMVLSATFCQAYAEDKVWISIGADANQTVMKSGAESILPNSVASSGQVWVGQVDVAQLAELSHNMHEEHNRCGGYMVHPSAQSAMAASAMPTTLASFVMPPITQQATVTAWLPQVDASQITGTISSLESFTNRFYTTTSGAQASDWIASEWQALSASLPNASVKQVSHSGYNQKSVVMTITGSEAPDEWIVIGGHLDSTIGSHTNEQSVAPGADDDASGIAAVTEVIRVLSENNFQPKRSIAFMAYAAEEVGLRGSQDLANQYKSEGKNVVSALQLDMTNYKGSAQDVVFITDYTDSNFTQYLTQLMDEYLPSLTYGFDTCGYACSDHASWHNAGYPAAMPFESKFNDYNPRIHTTQDTLANSDPTGSHAKKFTQLGLAYAIEMGSATGDTPTPGNQLEDGVPVTDLSGSRGSNVWYTFELETQKNLQITTSGGYGDLDLYVKFGSKASKQNWDCRPYLSGNNEVCTFNNASPGTYSVMLTGYSNYSGASLKASTF train_WT_idx003366 train +l-tryptophan NCCCC[C@H](N)C(O)=NCC(O)=NCC(=O)O MVDWELMKKIIESPGVSGYEHLGIRDLVVDILKDVADEVKIDKLGNVIAHFKGSAPKVMVAAHMDKIGLMVNHIDKDGYLRVVPIGGVLPETLIAQKIRFFTEKGERYGVVGVLPPHLRREAKDQGGKIDWDSIIVDVGASSREEAEEMGFRIGTIGEFAPNFTRLSEHRFATPYLDDRICLYAMIEAARQLGEHEADIYIVASVQEEIGLRGARVASFAIDPEVGIAMDVTFAKQPNDKGKIVPELGKGPVMDVGPNINPKLRQFADEVAKKYEIPLQVEPSPRPTGTDANVMQINREGVATAVLSIPIRYMHSQVELADARDVDNTIKLAKALLEELKPMDFTP train_WT_idx003367 train +l-tryptophan [Co+2] MPSRTALSPGVLSPTRPVPNWIARPEYVGKPAAQEGSEPWVQTPEVIEKMRVAGRIAAGALAEAGKAVAPGVTTDELDRIAHEYLVDNGAYPSTLGYKGFPKSCCTSLNEVICHGIPDSTVITDGDIVNIDVTAYIGGVHGDTNATFPAGDVADEHRLLVDRTREATMRAINTVKPGRALSVIGRVIESYANRFGYNVVRDFTGHGIGTTFHNGLVVLHYDQPAVETIMQPGMTFTIEPMINLGALDYEIWDDGWTVVTKDRKWTAQFEHTLLVTDTGVEILTCL train_WT_idx003368 train +l-tryptophan CSCCC(N)C(O)=NCC(O)=NC(CCSC)C(O)=NC(CCSC)C(=O)O MPSRTALSPGVLSPTRPVPNWIARPEYVGKPAAQEGSEPWVQTPEVIEKMRVAGRIAAGALAEAGKAVAPGVTTDELDRIAHEYLVDNGAYPSTLGYKGFPKSCCTSLNEVICHGIPDSTVITDGDIVNIDVTAYIGGVHGDTNATFPAGDVADEHRLLVDRTREATMRAINTVKPGRALSVIGRVIESYANRFGYNVVRDFTGHGIGTTFHNGLVVLHYDQPAVETIMQPGMTFTIEPMINLGALDYEIWDDGWTVVTKDRKWTAQFEHTLLVTDTGVEILTCL train_WT_idx003369 train +l-tryptophan C[C@@H](N)C(=O)Nc1ccc([N+](=O)[O-])cc1 MSKFDTSALEAFVRHIPQNYKGPGGVVAVVKDGEVVLQHAWGFADLRTRTPMTLDTRMPICSVSKQFTCAVLLDAVGEPELLDDALEAYLDKFEDERPAVRDLCNNQSGLRDYWALSVLCGADPEGVFLPAQAQSLLRRLKTTHFEPGSHYSYCNGNFRILADLIEAHTGRTLVDILSERIFAPAGMKRAELISDTALFDECTGYEGDTVRGFLPATNRIQWMGDAGICASLNDMIAWEQFIDATRDDESGLYRRLSGPQTFKDGVAAPYGFGLNLHETGGKRLTGHGGALRGWRCQRWHCADERLSTIAMFNFEGGASEVAFKLMNIALGVSSSEVSRVEADSAWFGSWLDDETGLVLSLEDAGHGRMKARFGTSPEMMDVVSANEARSAVTTIRRDGETIELVRASENLRLSMKRVKGEAKHDIIGRYHSDELDADLLLVSEGGAIYGAFEGFLGKSDMYPLYSVGSDVWLLPVQRSMDAPSPGEWKLVFRRDDKGEITGLSVGCWLARGVEYRRVQP train_WT_idx003370 train +l-tryptophan CC(C)C[C@H](N)C(O)=NCC(=O)O MTEAMKITLSTQPADARWGEKATYSINNDGITLHLNGADDLGLIQRAARKIDGLGIKHVQLSGEGWDADRCWAFWQGYKAPKGTRKVVWPDLDDAQRQELDNRLMIIDWVRDTINAPAEELGPSQLAQRAVDLISNVAGDRVTYRITKGEDLREQGYMGLHTVGRGSERSPVLLALDYNPTGDKEAPVYACLVGKGITFDSGGYSIKQTAFMDSMKSDMGGAATVTGALAFAITRGLNKRVKLFLCCADNLISGNAFKLGDIITYRNGKKVEVMNTDAEGRLVLADGLIDASAQKPEMIIDAATLTGAAKTALGNDYHALFSFDDALAGRLLASAAQENEPFWRLPLAEFHRSQLPSNFAELNNTGSAAYPAGASTAAGFLSHFVENYQQGWLHIDCSATYRKAPVEQWSAGATGLGVRTIANLLTA train_WT_idx003371 train +l-tryptophan [Zn+2] MRPNRFSLRRSPTAVAAVALAAVLAAGAPAAQAAGAAAPTAAAAAAPDIPLANVKAHLTQLSTIAANNGGNRAHGRPGYKASVDYVKAKLDAAGYTTTLQQFTSGGATGYNLIADWPGGDPNKVLMAGAHLDSVSSGAGINDNGSGSAAVLETALAVSRAGYQPDKHLRFAWWGAEELGLIGSKYYVNNLPSADRSKLAGYLNFDMIGSPNPGYFVYDDDPVIEKTFKDYFAGLNVPTEIETEGDGRSDHAPFKNVGVPVGGLFTGAGYTKSAAQAQKWGGTAGQAFDRCYHSSCDSLSNINDTALDRNSDAAAHAIWTLSSGTGEPPTGEGVFSNTTDVAIPDAGAAVTSSVAVTGRTGNAPAALQVGVDIKHTYRGDLVVDLLAPDGTAYRLKNSSSGDSADNVIATYTVNASSEVANGSWKLRVQDIARQDTGYIDSWKLTF train_WT_idx003372 train +l-tryptophan [Ca+2] MRPNRFSLRRSPTAVAAVALAAVLAAGAPAAQAAGAAAPTAAAAAAPDIPLANVKAHLTQLSTIAANNGGNRAHGRPGYKASVDYVKAKLDAAGYTTTLQQFTSGGATGYNLIADWPGGDPNKVLMAGAHLDSVSSGAGINDNGSGSAAVLETALAVSRAGYQPDKHLRFAWWGAEELGLIGSKYYVNNLPSADRSKLAGYLNFDMIGSPNPGYFVYDDDPVIEKTFKDYFAGLNVPTEIETEGDGRSDHAPFKNVGVPVGGLFTGAGYTKSAAQAQKWGGTAGQAFDRCYHSSCDSLSNINDTALDRNSDAAAHAIWTLSSGTGEPPTGEGVFSNTTDVAIPDAGAAVTSSVAVTGRTGNAPAALQVGVDIKHTYRGDLVVDLLAPDGTAYRLKNSSSGDSADNVIATYTVNASSEVANGSWKLRVQDIARQDTGYIDSWKLTF train_WT_idx003373 train +l-tryptophan [Mn+2] MRPNRFSLRRSPTAVAAVALAAVLAAGAPAAQAAGAAAPTAAAAAAPDIPLANVKAHLTQLSTIAANNGGNRAHGRPGYKASVDYVKAKLDAAGYTTTLQQFTSGGATGYNLIADWPGGDPNKVLMAGAHLDSVSSGAGINDNGSGSAAVLETALAVSRAGYQPDKHLRFAWWGAEELGLIGSKYYVNNLPSADRSKLAGYLNFDMIGSPNPGYFVYDDDPVIEKTFKDYFAGLNVPTEIETEGDGRSDHAPFKNVGVPVGGLFTGAGYTKSAAQAQKWGGTAGQAFDRCYHSSCDSLSNINDTALDRNSDAAAHAIWTLSSGTGEPPTGEGVFSNTTDVAIPDAGAAVTSSVAVTGRTGNAPAALQVGVDIKHTYRGDLVVDLLAPDGTAYRLKNSSSGDSADNVIATYTVNASSEVANGSWKLRVQDIARQDTGYIDSWKLTF train_WT_idx003374 train +l-tryptophan NCC(O)=NCC(O)=N[C@@H](Cc1ccccc1)C(=O)O MKYEKLLPRFLEYVKVNTRSDENSTTTPSTQALVEFAHKMGEDMKALGLKDVHYLESNGYVIGTIPANTDKKVRKIGLLAHLDTADFNAEGVNPQILENYDGESVIKLGDTEFTLDPKDFPNLKNYKGQTLVHTDGTTLLGSDDKSGVAEIMTLADYLLNINPDFEHGEIRVGFGPDEEIGVGADKFDVADFDVDFAYTVDGGPLGELQYETFSAAGAVIEFQGKNVHPGTAKNTMVNALQLAIDYHNALPEFDRPEKTEGREGFFHLLKLDGTPEEARAQYIIRDHEEGKFNERKALMQEIADKMNAELGQNRVKPVIKDQYYNMAQIIEKDMSIIDIAKKAMENLDIVPIIEPIRGGTDGSKISFMGLPTPNLFAGGENMHGRFEFVSVQTMEKAVDTLLEIIRLNNEVVK train_WT_idx003375 train +l-tryptophan C[C@H](N=C(O)CN)C(O)=N[C@@H](Cc1ccc(O)cc1)C(=O)O MKYEKLLPRFLEYVKVNTRSDENSTTTPSTQALVEFAHKMGEDMKALGLKDVHYLESNGYVIGTIPANTDKKVRKIGLLAHLDTADFNAEGVNPQILENYDGESVIKLGDTEFTLDPKDFPNLKNYKGQTLVHTDGTTLLGSDDKSGVAEIMTLADYLLNINPDFEHGEIRVGFGPDEEIGVGADKFDVADFDVDFAYTVDGGPLGELQYETFSAAGAVIEFQGKNVHPGTAKNTMVNALQLAIDYHNALPEFDRPEKTEGREGFFHLLKLDGTPEEARAQYIIRDHEEGKFNERKALMQEIADKMNAELGQNRVKPVIKDQYYNMAQIIEKDMSIIDIAKKAMENLDIVPIIEPIRGGTDGSKISFMGLPTPNLFAGGENMHGRFEFVSVQTMEKAVDTLLEIIRLNNEVVK train_WT_idx003376 train +l-tryptophan C[C@H](N)C(O)=N[C@@H](C)C(O)=N[C@@H](C)C(=O)O MKYEKLLPRFLEYVKVNTRSDENSTTTPSTQALVEFAHKMGEDMKALGLKDVHYLESNGYVIGTIPANTDKKVRKIGLLAHLDTADFNAEGVNPQILENYDGESVIKLGDTEFTLDPKDFPNLKNYKGQTLVHTDGTTLLGSDDKSGVAEIMTLADYLLNINPDFEHGEIRVGFGPDEEIGVGADKFDVADFDVDFAYTVDGGPLGELQYETFSAAGAVIEFQGKNVHPGTAKNTMVNALQLAIDYHNALPEFDRPEKTEGREGFFHLLKLDGTPEEARAQYIIRDHEEGKFNERKALMQEIADKMNAELGQNRVKPVIKDQYYNMAQIIEKDMSIIDIAKKAMENLDIVPIIEPIRGGTDGSKISFMGLPTPNLFAGGENMHGRFEFVSVQTMEKAVDTLLEIIRLNNEVVK train_WT_idx003377 train +l-tryptophan C[C@H](N=C(O)CN=C(O)CN)C(=O)O MKYEKLLPRFLEYVKVNTRSDENSTTTPSTQALVEFAHKMGEDMKALGLKDVHYLESNGYVIGTIPANTDKKVRKIGLLAHLDTADFNAEGVNPQILENYDGESVIKLGDTEFTLDPKDFPNLKNYKGQTLVHTDGTTLLGSDDKSGVAEIMTLADYLLNINPDFEHGEIRVGFGPDEEIGVGADKFDVADFDVDFAYTVDGGPLGELQYETFSAAGAVIEFQGKNVHPGTAKNTMVNALQLAIDYHNALPEFDRPEKTEGREGFFHLLKLDGTPEEARAQYIIRDHEEGKFNERKALMQEIADKMNAELGQNRVKPVIKDQYYNMAQIIEKDMSIIDIAKKAMENLDIVPIIEPIRGGTDGSKISFMGLPTPNLFAGGENMHGRFEFVSVQTMEKAVDTLLEIIRLNNEVVK train_WT_idx003378 train +l-tryptophan C[C@H](N=C(O)[C@H](C)N=C(O)CN)C(=O)O MKYEKLLPRFLEYVKVNTRSDENSTTTPSTQALVEFAHKMGEDMKALGLKDVHYLESNGYVIGTIPANTDKKVRKIGLLAHLDTADFNAEGVNPQILENYDGESVIKLGDTEFTLDPKDFPNLKNYKGQTLVHTDGTTLLGSDDKSGVAEIMTLADYLLNINPDFEHGEIRVGFGPDEEIGVGADKFDVADFDVDFAYTVDGGPLGELQYETFSAAGAVIEFQGKNVHPGTAKNTMVNALQLAIDYHNALPEFDRPEKTEGREGFFHLLKLDGTPEEARAQYIIRDHEEGKFNERKALMQEIADKMNAELGQNRVKPVIKDQYYNMAQIIEKDMSIIDIAKKAMENLDIVPIIEPIRGGTDGSKISFMGLPTPNLFAGGENMHGRFEFVSVQTMEKAVDTLLEIIRLNNEVVK train_WT_idx003379 train +l-tryptophan [Mn+2] MKYEKLLPRFLEYVKVNTRSDENSTTTPSTQALVEFAHKMGEDMKALGLKDVHYLESNGYVIGTIPANTDKKVRKIGLLAHLDTADFNAEGVNPQILENYDGESVIKLGDTEFTLDPKDFPNLKNYKGQTLVHTDGTTLLGSDDKSGVAEIMTLADYLLNINPDFEHGEIRVGFGPDEEIGVGADKFDVADFDVDFAYTVDGGPLGELQYETFSAAGAVIEFQGKNVHPGTAKNTMVNALQLAIDYHNALPEFDRPEKTEGREGFFHLLKLDGTPEEARAQYIIRDHEEGKFNERKALMQEIADKMNAELGQNRVKPVIKDQYYNMAQIIEKDMSIIDIAKKAMENLDIVPIIEPIRGGTDGSKISFMGLPTPNLFAGGENMHGRFEFVSVQTMEKAVDTLLEIIRLNNEVVK train_WT_idx003380 train +l-tryptophan Cc1cc(=O)oc2cc(N=C(O)CC[C@H](N)C(=O)O)ccc12 MDIEDKTSKMHCMKGKHVVIICGVVIAVGLILGLGLGLGLDTKACNPPEVNGQVSTKSPISNTPDVTSPSGSSVFCSAKNDENGPWTHFRLPNYVHPVHYDLHLTPEMEAEVYTGMVNISIRLEEQTTKHLWLHLRETKITEMPQLWTSSGQVIEIKRCFGYEPQEYVVIEAEEDLRPSNYFLSMRFKGYLNGSLVGFYSTTYGENGKIKYIAATDHEPTDARKSFPCFDEPNKKATYTISITHEHDYEAISNMPVEKTISLDNKWTKTIFKKSVPMSTYLVAWAVHQFKYEERISSRGIPLRIYAQPQQINTAIYAANVTKVVFDYFENYFNMNYSLPKLDKIAIPDFGTGAMENWGLITYRETNLLYDSQESAASNKQRVAAVIAHELVHQWFGNIVTMDWWDDLWLNEGFASFFEFMGVNAKEEKWQMLDQILISDLLPVLKEDSLVSSHPITVNVSSPDEITSVFDGISYSKGASILRMLEDWISPECFRAGCEKYLKEHYFKNAKTDDFWKAMEEVSGKPVKEVMDTWTRQMGYPVLKVDLNSTVTQQRFLLDPKADPSKPSSQFSYKWNIPVKWKEGNTSNIIFYNKSELAGITITRPSDLPLNSFLKVNKDHVGFYRVNYEPQVWRALTDIMMKDHQNFNLADRAGFIDDAFALARAGLLKYADALNLTRYLQNEAEYIPWQRAVVAISYIRNMFEDDKALYPKFQRYFGSLVKPIASELKWEXDEDHIKSLLRTTVLEFACKMEDPEALGNASLLFKKWMSGISLDVNLRLLVYRFGMQNSGDEQAWNYMFQKYRTATLAQEKEKLLYGLASVKNITLLNRFLSCIKNTSLIRSQDVFTVLGYISLNSYGKTMAWDWVRLNWEYLVKRYTLNDRNLGRLISRLSGTFNTELQLWQMENFFERYPDAGAGEASRKQALETTKSNIEWLKQYRDDVATWLENSEHSNFA train_WT_idx003381 train +l-tryptophan Cc1cc(=O)oc2cc(N=C(O)C[C@H](N)C(=O)O)ccc12 MDIEDKTSKMHCMKGKHVVIICGVVIAVGLILGLGLGLGLDTKACNPPEVNGQVSTKSPISNTPDVTSPSGSSVFCSAKNDENGPWTHFRLPNYVHPVHYDLHLTPEMEAEVYTGMVNISIRLEEQTTKHLWLHLRETKITEMPQLWTSSGQVIEIKRCFGYEPQEYVVIEAEEDLRPSNYFLSMRFKGYLNGSLVGFYSTTYGENGKIKYIAATDHEPTDARKSFPCFDEPNKKATYTISITHEHDYEAISNMPVEKTISLDNKWTKTIFKKSVPMSTYLVAWAVHQFKYEERISSRGIPLRIYAQPQQINTAIYAANVTKVVFDYFENYFNMNYSLPKLDKIAIPDFGTGAMENWGLITYRETNLLYDSQESAASNKQRVAAVIAHELVHQWFGNIVTMDWWDDLWLNEGFASFFEFMGVNAKEEKWQMLDQILISDLLPVLKEDSLVSSHPITVNVSSPDEITSVFDGISYSKGASILRMLEDWISPECFRAGCEKYLKEHYFKNAKTDDFWKAMEEVSGKPVKEVMDTWTRQMGYPVLKVDLNSTVTQQRFLLDPKADPSKPSSQFSYKWNIPVKWKEGNTSNIIFYNKSELAGITITRPSDLPLNSFLKVNKDHVGFYRVNYEPQVWRALTDIMMKDHQNFNLADRAGFIDDAFALARAGLLKYADALNLTRYLQNEAEYIPWQRAVVAISYIRNMFEDDKALYPKFQRYFGSLVKPIASELKWEXDEDHIKSLLRTTVLEFACKMEDPEALGNASLLFKKWMSGISLDVNLRLLVYRFGMQNSGDEQAWNYMFQKYRTATLAQEKEKLLYGLASVKNITLLNRFLSCIKNTSLIRSQDVFTVLGYISLNSYGKTMAWDWVRLNWEYLVKRYTLNDRNLGRLISRLSGTFNTELQLWQMENFFERYPDAGAGEASRKQALETTKSNIEWLKQYRDDVATWLENSEHSNFA train_WT_idx003382 train +l-tryptophan N=C(N)NCCC[C@H](N=C(O)[C@H](Cc1ccccc1)N=C(O)[C@@H]1CCCN1C(=O)[C@H](CO)N=C(O)[C@H](Cc1ccccc1)N=C(O)CN=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)C(=O)O MPPKVTSELLRQLRQAMRNSEYVTEPIQAYIIPSGDAHQSEYIAPCDCRRAFVSGFDGSAGTAIITEEHAAMWTDGRYFLQAAKQMDSNWTLMKMGLKDTPTQEDWLVSVLPEGSRVGVDPLIIPTDYWKKMAKVLRSAGHHLIPVKENLVDKIWTDRPERPCKPLLTLGLDYTGISWKDKVADLRLKMAERNVMWFVVTALDEIAWLFNLRGSDVEHNPVFFSYAIIGLETIMLFIDGDRIDAPSVKEHLLLDLGLEAEYRIQVHPYKSILSELKALCADLSPREKVWVSDKASYAVSETIPKDHRCCMPYTPICIAKAVKNSAESEGMRRAHIKDAVALCELFNWLEKEVPKGGVTEISAADKAEEFRRQQADFVDLSFPTISSTGPNGAIIHYAPVPETNRTLSLDEVYLIDSGAQYKDGTTDVTRTMHFGTPTAYEKECFTYVLKGHIAVSAAVFPTGTKGHLLDSFARSALWDSGLDYLHGTGHGVGSFLNVHEGPCGISYKTFSDEPLEAGMIVTDEPGYYEDGAFGIRIENVVLVVPVKTKYNFNNRGSLTFEPLTLVPIQTKMIDVDSLTDKECDWLNNYHLTCRDVIGKELQKQGRQEALEWLIRETQPISKQH train_WT_idx003383 train +l-tryptophan [Mn+2] MLSARRILRLSTVGIRAFSYGRSQFASGKWLDRPPTLLQAGQAIHESRPHMLKAGELTPGITATEYFGRRMKLAERMQPKSCAIIVGAELKYASGPVFYPFQQDNNLFYLTGWLEPDTIMVLEKPTADPSDVILHMFVPRRDALVEAWDGPRSGPDGAREIFNADESMEINKAREGLTHILKRCDSVYYDYPTTKSSMSSGFNDVFGVSVPRAHEAVRSMIGSFAVSVNRLSPLTTALRCIKSPAEIDVMRKAGRISGRAYNQAYAQRFRTERTLQAHLEYNFIAGGCDKRAYVPVVGAGKNALYIHYTKNDDVMYDDELVLVDAAGSLGGYCADISRTWPVSGKFSGPQKDLYEVVLAVQRKCISLCSANLGYSIHDIHEKSVAFMREELSNLGLSGAHFWDVNKIYPHYIGHNLGLDVHDVPGACKSSPLQEGQVITIEPGIYIPDEPEFPAYFRNIGIRIEDNIAVEKDTYRNLTVEAAKEIVDIESIAQNGVSTKMGETLSPLED train_WT_idx003384 train +l-tryptophan [Mn+2] MPWLLSAPKLVPAVANVRGLSGCMLCSQRRYSLQPVPERRIPNRYLGQPSPFTHPHLLRPGEVTPGLSQVEYALRRHKLMSLIQKEAQGQSGTDQTVVVLSNPTYYMSNDIPYTFHQDNNFLYLCGFQEPDSILVLQSLPGKQLPSHKAILFVPRRDPSRELWDGPRSGTDGAIALTGVDEAYTLEEFQHLLPKMKAETNMVWYDWMRPSHAQLHSDYMQPLTEAKAKSKNKVRGVQQLIQRLRLIKSPAEIERMQIAGKLTSQAFIETMFTSKAPVEEAFLYAKFEFECRARGADILAYPPVVAGGNRSNTLHYVKNNQLIKDGEMVLLDGGCESSCYVSDITRTWPVNGRFTAPQAELYEAVLEIQRDCLALCFPGTSLENIYSMMLTLIGQKLKDLGIMKNIKENNAFKAARKYCPHHVGHYLGMDVHDTPDMPRSLPLQPGMVITIEPGIYIPEDDKDAPEKFRGLGVRIEDDVVVTQDSPLILSADCPKEMNDIEQICSQAS train_WT_idx003385 train +l-tryptophan C[C@H](N=C(O)[C@H](C)N=C(O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O MRLPRAPFRSVDPRLPLRAPSTRKISTISLRARPTLPSNIPARLRTYASVSASELRFGQPVHETHPHILKAGEITQGITAQEYADRRAALAHSMTDGSVAVLHAASLQYKSGAVFHAYRQESNFLYLTGWMEGDAIAVIQKTGPNYGDYIFHMFVKPKNAREEQWNGYRNGVDAARDIFNADEAHSIYEAEHLLPKVLDRAKLIYADSPPSKGGIAATATWLWRLISGKDTRPTRTPLYSVMNKLRVVKSEAEVANMRLAGQISGRVITDAMRQPWKREKDLHWFLDYNFAANGCEGPAYIPVVAGGERANCIHYTVNNSTFDEDEFILIDAGGEYGTYITDISRTWPASGRFTPAQRDLYQAVLNVQRSSVSLCRENSKLSLEDIHNVTARGLVDQLRAIGFEVTMANIDQLFPHHVGHYIGLDVHDCPGYSRRETLRRGHCVTIEPGVYVPHDDRWPAAFRGMGVRIEDSVCVDHDSPYILSTEAVKEVDDIEALRS train_WT_idx003388 train +l-tryptophan CSCC[C@H](N)C(O)=N[C@@H](C)C(O)=N[C@@H](C)C(=O)O MKKLTGIGAAEYARRRKQLMQMAGEQAILILPAAPERVRSHDTHYPYRQDSDFWYLSGFPEPEAVLVLVPGRKHGEAILFCRERDAEREAWDGPRAGQEGAVAQYGMDDAYPIDDVDEILPGLLEGRSRVYYHFGRDVDFDLKLIGWLKRVREQVRHGAQPPHEFLELGHLLHEQRLFKSRDEIALMQQAADISVRAHRAAMQLARPGVHEYQLQAEIEREFRAADAWPAYGSIVGTGSNACVLHYRANNARSRDGELVLVDAGAEYRGYAADITRTFPVNGRFSAAQRALHDLVGAAQAAALAQAQPGIAYEAGHLAAVQTLTEGLLRLGLLKGTLERNLAEGHYKRFYRHKTGHWLGLDVHDVGEYRLAGESRLLEPGMVFTIEPGLYVSADDTSVDAKWRGIGIRTEDNVLITADGHRVLTDALARSADEIQGAMAGGNRE train_WT_idx003389 train +l-tryptophan NCCC(O)=N[C@@H](Cc1cnc[nH]1)C(=O)O MDPKLGRMAASLLAVLLLLLERGMFSSPSPPPALLEKVFQYIDLHQDEFVQTLKEWVAIESDSVQPVPRFRQELFRMMAVAADTLQRLGARVASVDMGPQQLPDGQSLPIPPVILAELGSDPTKGTVCFYGHLDVQPADRGDGWLTDPYVLTEVDGKLYGRGATDNKGPVLAWINAVSAFRALEQDLPVNIKFIIEGMEEAGSVALEELVEKEKDRFFSGVDYIVISDNLWISQRKPAITYGTRGNSYFMVEVKCRDQDFHSGTFGGILHEPMADLVALLGSLVDSSGHILVPGIYDEVVPLTEEEINTYKAIHLDLEEYRNSSRVEKFLFDTKEEILMHLWRYPSLSIHGIEGAFDEPGTKTVIPGRVIGKFSIRLVPHMNVSAVEKQVTRHLEDVFSKRNSSNKMVVSMTLGLHPWIANIDDTQYLAAKRAIRTVFGTEPDMIRDGSTIPIAKMFQEIVHKSVVLIPLGAVDDGEHSQNEKINRWNYIEGTKLFAAFFLEMAQLH train_WT_idx003390 train +l-tryptophan NCCCC(O)=N[C@@H](Cc1cnc[nH]1)C(=O)O MDPKLGRMAASLLAVLLLLLERGMFSSPSPPPALLEKVFQYIDLHQDEFVQTLKEWVAIESDSVQPVPRFRQELFRMMAVAADTLQRLGARVASVDMGPQQLPDGQSLPIPPVILAELGSDPTKGTVCFYGHLDVQPADRGDGWLTDPYVLTEVDGKLYGRGATDNKGPVLAWINAVSAFRALEQDLPVNIKFIIEGMEEAGSVALEELVEKEKDRFFSGVDYIVISDNLWISQRKPAITYGTRGNSYFMVEVKCRDQDFHSGTFGGILHEPMADLVALLGSLVDSSGHILVPGIYDEVVPLTEEEINTYKAIHLDLEEYRNSSRVEKFLFDTKEEILMHLWRYPSLSIHGIEGAFDEPGTKTVIPGRVIGKFSIRLVPHMNVSAVEKQVTRHLEDVFSKRNSSNKMVVSMTLGLHPWIANIDDTQYLAAKRAIRTVFGTEPDMIRDGSTIPIAKMFQEIVHKSVVLIPLGAVDDGEHSQNEKINRWNYIEGTKLFAAFFLEMAQLH train_WT_idx003391 train +l-tryptophan NCC(=O)N1CCC[C@H]1C(=O)O MRTASITITGAQVWNGDGFDARDVHIVDGRVADAGDPDARRLDGSGRWLVPGLIDAHFHAYATSMDGLENERGPLSYAAINGATRLSKALQRGFTTVRDVAGGDIGLARAIDADLFPSPRYHFTGPALSQTGGHGDPRSAHVDVCFSHGHMCEVVDGVDNLRLAVRNRLRTGAHAIKVMASGGVFSLTDPIRVPQYSADELRAVVDEATRRGSYVCAHAYSSEAVQHAVTAGVRSIEHGNLIDAETARLMAEAGAFLVPTLAAYDAMDRRGAEIGLNETSLAKNSEVLSKGQDAVRLAHEAGVRVGFGTDLMGDLEDDQLAGIRLQVEASGAAATLRSMTAVNAELIGDESLGHLNAGAYGDAVLLASDPLAEPAALWQQDARLAVVRAGSVI train_WT_idx003392 train +d-tryptophan N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O MRTASITITGAQVWNGDGFDARDVHIVDGRVADAGDPDARRLDGSGRWLVPGLIDAHFHAYATSMDGLENERGPLSYAAINGATRLSKALQRGFTTVRDVAGGDIGLARAIDADLFPSPRYHFTGPALSQTGGHGDPRSAHVDVCFSHGHMCEVVDGVDNLRLAVRNRLRTGAHAIKVMASGGVFSLTDPIRVPQYSADELRAVVDEATRRGSYVCAHAYSSEAVQHAVTAGVRSIEHGNLIDAETARLMAEAGAFLVPTLAAYDAMDRRGAEIGLNETSLAKNSEVLSKGQDAVRLAHEAGVRVGFGTDLMGDLEDDQLAGIRLQVEASGAAATLRSMTAVNAELIGDESLGHLNAGAYGDAVLLASDPLAEPAALWQQDARLAVVRAGSVI train_WT_idx003393 train +d-tryptophan CC(O)=N[C@@H](CO)C(O)=N[C@@H](CC(=O)O)C(O)=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O MRLFLLALLATLAVTQALVKEEIQAKEYLENLNKELAKRTNVETEAAWAYGSNITDENEKKKNEISAELAKFMKEVASDTTKFQWRSYQSEDLKRQFKALTKLGYAALPEDDYAELLDTLSAMESNFAKVKVCDYKDSTKCDLALDPEIEEVISKSRDHEELAYYWREFYDKAGTAVRSQFERYVELNTKAAKLNNFTSGAEAWLDEYEDDTFEQQLEDIFADIRPLYQQIHGYVRFRLRKHYGDAVVSETGPIPMHLLGNMWAQQWSEIADIVSPFPEKPLVDVSAEMEKQGYTPLKMFQMGDDFFTSMNLTKLPQDFWDKSIIEKPTDGRDLVCHASAWDFYLTDDVRIKQCTRVTQDQLFTVHHELGHIQYFLQYQHQPFVYRTGANPGFHEAVGDVLSLSVSTPKHLEKIGLLKDYVRDDEARINQLFLTALDKIVFLPFAFTMDKYRWSLFRGEVDKANWNCAFWKLRDEYSGIEPPVVRSEKDFDAPAKYHISADVEYLRYLVSFIIQFQFYKSACIKAGQYDPDNVELPLDNCDIYGSAAAGAAFHNMLSMGASKPWPDALEAFNGERIMSGKAIAEYFEPLRVWLEAENIKNNVHIGWTTSNKCVSS train_WT_idx003395 train +d-tryptophan CC(C)C[C@H](N=C(O)[C@H](Cc1cnc[nH]1)N=C(O)CN=C(O)c1ccccc1)C(=O)O MGACNITVLLLVIMLWLPHGLSMGNSCSASVLEARRFFELENEQLRRRFHEEFLSGYNYNTNVTEANRQAMIEVYARNAELNKRLAQQIKSSDYVQSEDADIRRQAEHLSKLGASALNADDYLALQNAISSMQTNYATATVCSYTNRSDCSLTLEPHIQERLSHSRDPAELAWYWREWHDKSGTPMRQNFAEYVRLTRKASQLNGHRSYADYWVQFYEDPDFERQLDATFKQLLPFYRQLHGYVRFRLRQHYGPDVMPAEGNIPISLLGNMWGQSWNELLDLFTPYPEKPFVDVKAEMEKQGYTVQKLFELGDQFFQSLGMRALPPSFWNLSVLTRPDDRHVVCHASAWDFYQDSDVRIKMCTEVDSHYFYVVHHELGHIQYYLQYEQQPAVYRGAPNPGFHEAVGDVIALSVMSAKHLKAIGLIENGRLDEKSRINQLFKQALSKIVFLPFGYAVDKYRYAVFRNELDESQWNCGFWQMRSEFGGVEPPVFRTEKDFDPPAKYHIDADVEYLRYFAAHIFQFQFHKALCRKAGQYAPNNSRLTLDNCDIFGSKAAGRSLSQFLSKGNSRHWKEVLEEFTGETEMDPAALLEYFEPLYQWLKQENSRLGVPLGWGPTDKIPSDCCGTFST train_WT_idx003396 train +d-tryptophan CC(C)C[C@H](N=C(O)[C@H](Cc1ccccc1)N=C(O)CN=C(O)CN=C(O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O MGACNITVLLLVIMLWLPHGLSMGNSCSASVLEARRFFELENEQLRRRFHEEFLSGYNYNTNVTEANRQAMIEVYARNAELNKRLAQQIKSSDYVQSEDADIRRQAEHLSKLGASALNADDYLALQNAISSMQTNYATATVCSYTNRSDCSLTLEPHIQERLSHSRDPAELAWYWREWHDKSGTPMRQNFAEYVRLTRKASQLNGHRSYADYWVQFYEDPDFERQLDATFKQLLPFYRQLHGYVRFRLRQHYGPDVMPAEGNIPISLLGNMWGQSWNELLDLFTPYPEKPFVDVKAEMEKQGYTVQKLFELGDQFFQSLGMRALPPSFWNLSVLTRPDDRHVVCHASAWDFYQDSDVRIKMCTEVDSHYFYVVHHELGHIQYYLQYEQQPAVYRGAPNPGFHEAVGDVIALSVMSAKHLKAIGLIENGRLDEKSRINQLFKQALSKIVFLPFGYAVDKYRYAVFRNELDESQWNCGFWQMRSEFGGVEPPVFRTEKDFDPPAKYHIDADVEYLRYFAAHIFQFQFHKALCRKAGQYAPNNSRLTLDNCDIFGSKAAGRSLSQFLSKGNSRHWKEVLEEFTGETEMDPAALLEYFEPLYQWLKQENSRLGVPLGWGPTDKIPSDCCGTFST train_WT_idx003397 train +d-tryptophan C[C@@H](N)C(=O)O MKKSIKLYVAVLLLFVVASVPYMHQAALAAEKQDALSGQIDKILADHPALEGAMAGITVRSAETGAVLYEHSGDTRMRPASSLKLLTAAAALSVLGENYSFTTEVRTDGTLKGKKLNGNLYLKGKGDPTLLPSDFDKMAEILKHSGVKVIKGNLIGDDTWHDDMRLSPDMPWSDEYTYYGAPISALTASPNEDYDAGTVIVEVTPNQKEGEEPAVSVSPKTDYITIKNDAKTTAAGSEKDLTIEREHGTNTITIEGSVPVDANKTKEWISVWEPAGYALDLFKQSLKKQGITVKGDIKTGEAPSSSDVLLSHRSMPLSKLFVPFMKLSNNGHAEVLVKEMGKVKKGEGSWEKGLEVLNSTLPEFGVDSKSLVLRDGSGISHIDAVSSDQLSQLLYDIQDQSWFSAYLNSLPVAGNPDRMVGGTLRNRMKGTPAQGKVRAKTGSLSTVSSLSGYAETKSGKKLVFSILLNGLIDEEDGKDIEDQIAVILANQ train_WT_idx003400 train +d-tryptophan CCOC(=O)[C@H](Cc1ccc(O)cc1)N=C(O)c1ccccc1 MIRAAPPPLFLLLLLLLLLVSWASRGEAAPDQDEIQRLPGLAKQPSFRQYSGYLKGSGSKHLHYWFVESQKDPENSPVVLWLNGGPGCSSLDGLLTEHGPFLVQPDGVTLEYNPYSWNLIANVLYLESPAGVGFSYSDDKFYATNDTEVAQSNFEALQDFFRLFPEYKNNKLFLTGESYAGIYIPTLAVLVMQDPSMNLQGLAVGNGLSSYEQNDNSLVYFAYYHGLLGNRLWSSLQTHCCSQNKCNFYDNKDLECVTNLQEVARIVGNSGLNIYNLYAPCAGGVPSHFRYEKDTVVVQDLGNIFTRLPLKRMWHQALLRSGDKVRMDPPCTNTTAASTYLNNPYVRKALNIPEQLPQWDMCNFLVNLQYRRLYRSMNSQYLKLLSSQKYQILLYNGDVDMACNFMGDEWFVDSLNQKMEVQRRPWLVKYGDSGEQIAGFVKEFSHIAFLTIKGAGHMVPTDKPLAAFTMFSRFLNKQPY train_WT_idx003401 train +d-tryptophan CC(C)CC(N=C(O)C(Cc1ccccc1)N=C(O)CN=C(O)CN=C(O)C(N)Cc1ccc(O)cc1)C(O)=NC(CCCNC(=N)N)C(=O)O MDFPCLWLGLLLPLVAALDFNYHRQEGMEAFLKTVAQNYSSVTHLHSIGKSVKGRNLWVLVVGRFPKEHRIGIPEFKYVANMHGDETVGRELLLHLIDYLVTSDGKDPEITNLINSTRIHIMPSMNPDGFEAVKKPDCYYSIGRENYNQYDLNRNFPDAFEYNNVSRQPETVAVMKWLKTETFVLSANLHGGALVASYPFDNGVQATGALYSRSLTPDDDVFQYLAHTYASRNPNMKKGDECKNKMNFPNGVTNGYSWYPLQGGMQDYNYIWAQCFEITLELSCCKYPREEKLPSFWNNNKASLIEYIKQVHLGVKGQVFDQNGNPLPNVIVEVQDRKHICPYRTNKYGEYYLLLLPGSYIINVTVPGHDPHITKVIIPEKSQNFSALKKDILLPFQGQLDSIPVSNPSCPMIPLYRNLPDHSAATKPSLFLFLVSLLHIFFK train_WT_idx003402 train +d-tryptophan CC[C@H](C)[C@H](N=C(O)[C@H](Cc1ccc(O)cc1)N=C(O)[C@@H](N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@@H](N)CC(=O)O)C(C)C)C(O)=N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(O)=N[C@@H](Cc1ccccc1)C(=O)O MSSSSWLLLSLVAVTAAQSTIEEQAKTFLDKFNHEAEDLFYQSSLASWNYNTNITEENVQNMNNAGDKWSAFLKEQSTLAQMYPLQEIQNLTVKLQLQALQQNGSSVLSEDKSKRLNTILNTMSTIYSTGKVCNPDNPQECLLLEPGLNEIMANSLDYNERLWAWESWRSEVGKQLRPLYEEYVVLKNEMARANHYEDYGDYWRGDYEVNGVDGYDYSRGQLIEDVEHTFEEIKPLYEHLHAYVRAKLMNAYPSYISPIGCLPAHLLGDMWGRFWTNLYSLTVPFGQKPNIDVTDAMVDQAWDAQRIFKEAEKFFVSVGLPNMTQGFWENSMLTDPGNVQKAVCHPTAWDLGKGDFRILMCTKVTMDDFLTAHHEMGHIQYDMAYAAQPFLLRNGANEGFHEAVGEIMSLSAATPKHLKSIGLLSPDFQEDNETEINFLLKQALTIVGTLPFTYMLEKWRWMVFKGEIPKDQWMKKWWEMKREIVGVVEPVPHDETYCDPASLFHVSNDYSFIRYYTRTLYQFQFQEALCQAAKHEGPLHKCDISNSTEAGQKLFNMLRLGKSEPWTLALENVVGAKNMNVRPLLNYFEPLFTWLKDQNKNSFVGWSTDWSPYADQSIKVRISLKSALGDKAYEWNDNEMYLFRSSVAYAMRQYFLKVKNQMILFGEEDVRVANLKPRISFNFFVTAPKNVSDIIPRTEVEKAIRMSRSRINDAFRLNDNSLEFLGIQPTLGPPNQPPVSIWLIVFGVVMGVIVVGIVILIFTGIRDRKKKNKARSGENPYASIDISKGENNPGFQNTDDVQTSF train_WT_idx003404 train +d-tryptophan CSCC[C@H](N=C(O)[C@@H]1CCCN1C(=O)CN=C(O)[C@H](CCCCN)N=C(O)[C@H](Cc1cnc[nH]1)N=C(O)[C@H](CO)N=C(O)[C@H](CC(C)C)N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)N=C(O)[C@@H](N)CCC(=N)O)C(=O)N1CCC[C@H]1C(O)=N[C@@H](Cc1ccccc1)C(=O)O MSSSSWLLLSLVAVTAAQSTIEEQAKTFLDKFNHEAEDLFYQSSLASWNYNTNITEENVQNMNNAGDKWSAFLKEQSTLAQMYPLQEIQNLTVKLQLQALQQNGSSVLSEDKSKRLNTILNTMSTIYSTGKVCNPDNPQECLLLEPGLNEIMANSLDYNERLWAWESWRSEVGKQLRPLYEEYVVLKNEMARANHYEDYGDYWRGDYEVNGVDGYDYSRGQLIEDVEHTFEEIKPLYEHLHAYVRAKLMNAYPSYISPIGCLPAHLLGDMWGRFWTNLYSLTVPFGQKPNIDVTDAMVDQAWDAQRIFKEAEKFFVSVGLPNMTQGFWENSMLTDPGNVQKAVCHPTAWDLGKGDFRILMCTKVTMDDFLTAHHEMGHIQYDMAYAAQPFLLRNGANEGFHEAVGEIMSLSAATPKHLKSIGLLSPDFQEDNETEINFLLKQALTIVGTLPFTYMLEKWRWMVFKGEIPKDQWMKKWWEMKREIVGVVEPVPHDETYCDPASLFHVSNDYSFIRYYTRTLYQFQFQEALCQAAKHEGPLHKCDISNSTEAGQKLFNMLRLGKSEPWTLALENVVGAKNMNVRPLLNYFEPLFTWLKDQNKNSFVGWSTDWSPYADQSIKVRISLKSALGDKAYEWNDNEMYLFRSSVAYAMRQYFLKVKNQMILFGEEDVRVANLKPRISFNFFVTAPKNVSDIIPRTEVEKAIRMSRSRINDAFRLNDNSLEFLGIQPTLGPPNQPPVSIWLIVFGVVMGVIVVGIVILIFTGIRDRKKKNKARSGENPYASIDISKGENNPGFQNTDDVQTSF train_WT_idx003405 train +d-tryptophan N=C(O)C1CCCN1C(=O)C(Cc1ccccc1)N=C(O)C1CCCN1C(=O)C(N)Cc1ccc(O)cc1 MSSSSWLLLSLVAVTAAQSTIEEQAKTFLDKFNHEAEDLFYQSSLASWNYNTNITEENVQNMNNAGDKWSAFLKEQSTLAQMYPLQEIQNLTVKLQLQALQQNGSSVLSEDKSKRLNTILNTMSTIYSTGKVCNPDNPQECLLLEPGLNEIMANSLDYNERLWAWESWRSEVGKQLRPLYEEYVVLKNEMARANHYEDYGDYWRGDYEVNGVDGYDYSRGQLIEDVEHTFEEIKPLYEHLHAYVRAKLMNAYPSYISPIGCLPAHLLGDMWGRFWTNLYSLTVPFGQKPNIDVTDAMVDQAWDAQRIFKEAEKFFVSVGLPNMTQGFWENSMLTDPGNVQKAVCHPTAWDLGKGDFRILMCTKVTMDDFLTAHHEMGHIQYDMAYAAQPFLLRNGANEGFHEAVGEIMSLSAATPKHLKSIGLLSPDFQEDNETEINFLLKQALTIVGTLPFTYMLEKWRWMVFKGEIPKDQWMKKWWEMKREIVGVVEPVPHDETYCDPASLFHVSNDYSFIRYYTRTLYQFQFQEALCQAAKHEGPLHKCDISNSTEAGQKLFNMLRLGKSEPWTLALENVVGAKNMNVRPLLNYFEPLFTWLKDQNKNSFVGWSTDWSPYADQSIKVRISLKSALGDKAYEWNDNEMYLFRSSVAYAMRQYFLKVKNQMILFGEEDVRVANLKPRISFNFFVTAPKNVSDIIPRTEVEKAIRMSRSRINDAFRLNDNSLEFLGIQPTLGPPNQPPVSIWLIVFGVVMGVIVVGIVILIFTGIRDRKKKNKARSGENPYASIDISKGENNPGFQNTDDVQTSF train_WT_idx003406 train +d-tryptophan CC[C@H](C)[C@H](N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@H](CC(C)C)N=C(O)[C@H](Cc1ccccc1)N=C(O)CN=C(O)CN=C(O)[C@@H](N)Cc1ccc(O)cc1)C(O)=N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(O)=N[C@@H](CCCCN)C(O)=N[C@@H](CC(C)C)C(O)=N[C@@H](CCCCN)C(=O)O MSSSSWLLLSLVAVTAAQSTIEEQAKTFLDKFNHEAEDLFYQSSLASWNYNTNITEENVQNMNNAGDKWSAFLKEQSTLAQMYPLQEIQNLTVKLQLQALQQNGSSVLSEDKSKRLNTILNTMSTIYSTGKVCNPDNPQECLLLEPGLNEIMANSLDYNERLWAWESWRSEVGKQLRPLYEEYVVLKNEMARANHYEDYGDYWRGDYEVNGVDGYDYSRGQLIEDVEHTFEEIKPLYEHLHAYVRAKLMNAYPSYISPIGCLPAHLLGDMWGRFWTNLYSLTVPFGQKPNIDVTDAMVDQAWDAQRIFKEAEKFFVSVGLPNMTQGFWENSMLTDPGNVQKAVCHPTAWDLGKGDFRILMCTKVTMDDFLTAHHEMGHIQYDMAYAAQPFLLRNGANEGFHEAVGEIMSLSAATPKHLKSIGLLSPDFQEDNETEINFLLKQALTIVGTLPFTYMLEKWRWMVFKGEIPKDQWMKKWWEMKREIVGVVEPVPHDETYCDPASLFHVSNDYSFIRYYTRTLYQFQFQEALCQAAKHEGPLHKCDISNSTEAGQKLFNMLRLGKSEPWTLALENVVGAKNMNVRPLLNYFEPLFTWLKDQNKNSFVGWSTDWSPYADQSIKVRISLKSALGDKAYEWNDNEMYLFRSSVAYAMRQYFLKVKNQMILFGEEDVRVANLKPRISFNFFVTAPKNVSDIIPRTEVEKAIRMSRSRINDAFRLNDNSLEFLGIQPTLGPPNQPPVSIWLIVFGVVMGVIVVGIVILIFTGIRDRKKKNKARSGENPYASIDISKGENNPGFQNTDDVQTSF train_WT_idx003407 train +d-tryptophan COC(=O)[C@H](CCCNC(=N)N)NS(=O)(=O)c1ccc(C)cc1 MRLLTLLGLLCGSVATPLGPKWPEPVFGRLASPGFPGEYANDQERRWTLTAPPGYRLRLYFTHFDLELSHLCEYDFVKLSSGAKVLATLCGQESTDTERAPGKDTFYSLGSSLDITFRSDYSNEKPFTGFEAFYAAEDIDECQVAPGEAPTCDHHCHNHLGGFYCSCRAGYVLHRNKRTCSALCSGQVFTQRSGELSSPEYPRPYPKLSSCTYSISLEEGFSVILDFVESFDVETHPETLCPYDFLKIQTDREEHGPFCGKTLPHRIETKSNTVTITFVTDESGDHTGWKIHYTSTAQPCPYPMAPPNGHVSPVQAKYILKDSFSIFCETGYELLQGHLPLKSFTAVCQKDGSWDRPMPACSIVDCGPPDDLPSGRVEYITGPGVTTYKAVIQYSCEETFYTMKVNDGKYVCEADGFWTSSKGEKSLPVCEPVCGLSARTTGGRIYGGQKAKPGDFPWQVLILGGTTAAGALLYDNWVLTAAHAVYEQKHDASALDIRMGTLKRLSPHYTQAWSEAVFIHEGYTHDAGFDNDIALIKLNNKVVINSNITPICLPRKEAESFMRTDDIGTASGWGLTQRGFLARNLMYVDIPIVDHQKCTAAYEKPPYPRGSVTANMLCAGLESGGKDSCRGDSGGALVFLDSETERWFVGGIVSWGSMNCGEAGQYGVYTKVINYIPWIENIISDF train_WT_idx003408 train +d-tryptophan C[C@H](N=C(O)[C@H](C)N=C(O)CCC(=O)O)C(=O)N1CCC[C@H]1C(O)=N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1 MQPLLLLLAFLLPTGAEAGEIIGGRESRPHSRPYMAYLQIQSPAGQSRCGGFLVREDFVLTAAHCWGSNINVTLGAHNIQRRENTQQHITARRAIRHPQYNQRTIQNDIMLLQLSRRVRRNRNVNPVALPRAQEGLRPGTLCTVAGWGRVSMRRGTDTLREVQLRVQRDRQCLRIFGSYDPRRQICVGDRRERKAAFKGDSGGPLLCNNVAHGIVSYGKSSGVPPEVFTRVSSFLPWIRTTMRSFKLLDQMETPL train_WT_idx003409 train +d-tryptophan CC[C@H](C)[C@H](N=C(O)[C@H](Cc1ccc(O)cc1)N=C(O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)N=C(O)[C@H](CC(=N)O)N=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](Cc1ccc(O)cc1)N=C(O)[C@H](CC(C)C)N=C(O)[C@@H]1CCC(O)=N1)C(O)=N[C@@H](CC(C)C)C(=O)O MLLLPLPLLLFLLCSRAEAGEIIGGTECKPHSRPYMAYLEIVTSNGPSKFCGGFLIRRNFVLTAAHCAGRSITVTLGAHNITEEEDTWQKLEVIKQFRHPKYNTSTLHHDIMLLKLKEKASLTLAVGTLPFPSQFNFVPPGRMCRVAGWGRTGVLKPGSDTLQEVKLRLMDPQACSHFRDFDHNLQLCVGNPRKTKSAFKGDSGGPLLCAGVAQGIVSYGRSDAKPPAVFTRISHYRPWINQILQAN train_WT_idx003411 train +d-tryptophan COC(=O)[C@H](CCCNC(=N)N)NS(=O)(=O)c1ccc(C)cc1 MARVRGPRLPGCLALAALFSLVHSQHVFLAHQQASSLLQRARRANKGFLEEVRKGNLERECLEEPCSREEAFEALESLSATDAFWAKYTACESARNPREKLNECLEGNCAEGVGMNYRGNVSVTRSGIECQLWRSRYPHKPEINSTTHPGADLRENFCRNPDGSITGPWCYTTSPTLRREECSVPVCGQDRVTVEVIPRSGGSTTSQSPLLETCVPDRGREYRGRLAVTTSGSRCLAWSSEQAKALSKDQDFNPAVPLAENFCRNPDGDEEGAWCYVADQPGDFEYCDLNYCEEPVDGDLGDRLGEDPDPDAAIEGRTSEDHFQPFFNEKTFGAGEADCGLRPLFEKKQVQDQTEKELFESYIEGRIVEGQDAEVGLSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTVDDLLVRIGKHSRTRYERKVEKISMLDKIYIHPRYNWKENLDRDIALLKLKRPIELSDYIHPVCLPDKQTAAKLLHAGFKGRVTGWGNRRETWTTSVAEVQPSVLQVVNLPLVERPVCKASTRIRITDNMFCAGYKPGEGKRGDACEGDSGGPFVMKSPYNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDRLGS train_WT_idx003412 train +d-tryptophan C[C@H](N=C(O)[C@H](C)N=C(O)CCC(=O)O)C(=O)N1CCC[C@H]1C(O)=N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1 MRSKKLWISLLFALTLIFTMAFSNMSAQAAGKSSTEKKYIVGFKQTMSAMSSAKKKDVISEKGGKVQKQFKYVNAAAATLDEKAVKELKKDPSVAYVEEDHIAHEYAQSVPYGISQIKAPALHSQGYTGSNVKVAVIDSGIDSSHPDLNVRGGASFVPSETNPYQDGSSHGTHVAGTIAALNNSIGVLGVAPSASLYAVKVLDSTGSGQYSWIINGIEWAISNNMDVINMSLGGPTGSTALKTVVDKAVSSGIVVAAAAGNEGSSGSTSTVGYPAKYPSTIAVGAVNSSNQRASFSSVGSELDVMAPGVSIQSTLPGGTYGAYNGTSMATPHVAGAAALILSKHPTWTNAQVRDRLESTATYLGNSFYYGKGLINVQAAAQ train_WT_idx003413 train +d-tryptophan C[C@H](N=C(O)[C@H](C)N=C(O)CCC(=O)O)C(=O)N1CCC[C@H]1C(O)=N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1 MRGKKVWISLLFALALIFTMAFGSTSSAQAAGKSNGEKKYIVGFKQTMSTMSAAKKKDVISEKGGKVQKQFKYVDAASATLNEKAVKELKKDPSVAYVEEDHVAHAYAQSVPYGVSQIKAPALHSQGYTGSNVKVAVIDSGIDSSHPDLKVAGGASMVPSETNPFQDNNSHGTHVAGTVAALNNSIGVLGVAPSASLYAVKVLGADGSGQYSWIINGIEWAIANNMDVINMSLGGPSGSAALKAAVDKAVASGVVVVAAAGNEGTSGSSSTVGYPGKYPSVIAVGAVDSSNQRASFSSVGPELDVMAPGVSIQSTLPGNKYGAYNGTSMASPHVAGAAALILSKHPNWTNTQVRSSLENTTTKLGDSFYYGKGLINVQAAAQ train_WT_idx003414 train +l-tryptophan [Ca+2] MRSKKLWISLLFALTLIFTMAFSNMSAQAAGKSSTEKKYIVGFKQTMSAMSSAKKKDVISEKGGKVQKQFKYVNAAAATLDEKAVKELKKDPSVAYVEEDHIAHEYAQSVPYGISQIKAPALHSQGYTGSNVKVAVIDSGIDSSHPDLNVRGGASFVPSETNPYQDGSSHGTHVAGTIAALNNSIGVLGVAPSASLYAVKVLDSTGSGQYSWIINGIEWAISNNMDVINMSLGGPTGSTALKTVVDKAVSSGIVVAAAAGNEGSSGSTSTVGYPAKYPSTIAVGAVNSSNQRASFSSAGSELDVMAPGVSIQSTLPGGTYGAYNGTSMATPHVAGAAALILSKHPTWTNAQVRDRLESTATYLGNSFYYGKGLINVQAAAQ train_WT_idx003415 train +d-tryptophan COC(=O)[C@H](Cc1ccccc1)N=C(C)O MRGKKVWISLLFALALIFTMAFGSTSSAQAAGKSNGEKKYIVGFKQTMSTMSAAKKKDVISEKGGKVQKQFKYVDAASATLNEKAVKELKKDPSVAYVEEDHVAHAYAQSVPYGVSQIKAPALHSQGYTGSNVKVAVIDSGIDSSHPDLKVAGGASMVPSETNPFQDNNSHGTHVAGTVAALNNSIGVLGVAPSASLYAVKVLGADGSGQYSWIINGIEWAIANNMDVINMSLGGPSGSAALKAAVDKAVASGVVVVAAAGNEGTSGSSSTVGYPGKYPSVIAVGAVDSSNQRASFSSVGPELDVMAPGVSIQSTLPGNKYGAYNGTSMASPHVAGAAALILSKHPNWTNTQVRSSLENTTTKLGDSFYYGKGLINVQAAAQ train_WT_idx003417 train +l-tryptophan COC(=O)[C@H](Cc1ccc(O)cc1)N=C(C)O MRGKKVWISLLFALALIFTMAFGSTSSAQAAGKSNGEKKYIVGFKQTMSTMSAAKKKDVISEKGGKVQKQFKYVDAASATLNEKAVKELKKDPSVAYVEEDHVAHAYAQSVPYGVSQIKAPALHSQGYTGSNVKVAVIDSGIDSSHPDLKVAGGASMVPSETNPFQDNNSHGTHVAGTVAALNNSIGVLGVAPSASLYAVKVLGADGSGQYSWIINGIEWAIANNMDVINMSLGGPSGSAALKAAVDKAVASGVVVVAAAGNEGTSGSSSTVGYPGKYPSVIAVGAVDSSNQRASFSSVGPELDVMAPGVSIQSTLPGNKYGAYNGTSMASPHVAGAAALILSKHPNWTNTQVRSSLENTTTKLGDSFYYGKGLINVQAAAQ train_WT_idx003418 train +l-tryptophan COC(=O)[C@H](Cc1ccc(O)cc1)N=C(C)O MMRKKSFWLGMLTAFMLVFTMAFSDSASAAQPAKNVEKDYIVGFKSGVKTASVKKDIIKESGGKVDKQFRIINAAKAKLDKEALKEVKNDPDVAYVEEDHVAHALAQTVPYGIPLIKADKVQAQGFKGANVKVAVLDTGIQASHPDLNVVGGASFVAGEAYNTDGNGHGTHVAGTVAALDNTTGVLGVAPSVSLYAVKVLNSSGSGSYSGIVSGIEWATTNGMDVINMSLGGASGSTAMKQAVDNAYAKGVVVVAAAGNSGSSGNTNTIGYPAKYDSVIAVGAVDSNSNRASFSSVGAELEVMAPGAGVYSTYPTNTYATLNGTSMASPHVAGAAALILSKHPNLSASQVRNRLSSTATYLGSSFYYGKGLINVEAAAQ train_WT_idx003419 train +l-tryptophan COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)N=C(C)O MRGKKVWISLLFALALIFTMAFGSTSSAQAAGKSNGEKKYIVGFKQTMSTMSAAKKKDVISEKGGKVQKQFKYVDAASATLNEKAVKELKKDPSVAYVEEDHVAHAYAQSVPYGVSQIKAPALHSQGYTGSNVKVAVIDSGIDSSHPDLKVAGGASMVPSETNPFQDNNSHGTHVAGTVAALNNSIGVLGVAPSASLYAVKVLGADGSGQYSWIINGIEWAIANNMDVINMSLGGPSGSAALKAAVDKAVASGVVVVAAAGNEGTSGSSSTVGYPGKYPSVIAVGAVDSSNQRASFSSVGPELDVMAPGVSIQSTLPGNKYGAYNGTSMASPHVAGAAALILSKHPNWTNTQVRSSLENTTTKLGDSFYYGKGLINVQAAAQ train_WT_idx003420 train +l-tryptophan COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)N=C(C)O MMRKKSFWLGMLTAFMLVFTMAFSDSASAAQPAKNVEKDYIVGFKSGVKTASVKKDIIKESGGKVDKQFRIINAAKAKLDKEALKEVKNDPDVAYVEEDHVAHALAQTVPYGIPLIKADKVQAQGFKGANVKVAVLDTGIQASHPDLNVVGGASFVAGEAYNTDGNGHGTHVAGTVAALDNTTGVLGVAPSVSLYAVKVLNSSGSGSYSGIVSGIEWATTNGMDVINMSLGGASGSTAMKQAVDNAYAKGVVVVAAAGNSGSSGNTNTIGYPAKYDSVIAVGAVDSNSNRASFSSVGAELEVMAPGAGVYSTYPTNTYATLNGTSMASPHVAGAAALILSKHPNLSASQVRNRLSSTATYLGSSFYYGKGLINVEAAAQ train_WT_idx003421 train +l-tryptophan COC(=O)[C@H](Cc1ccccc1)N=C(C)O MMRKKSFWLGMLTAFMLVFTMAFSDSASAAQPAKNVEKDYIVGFKSGVKTASVKKDIIKESGGKVDKQFRIINAAKAKLDKEALKEVKNDPDVAYVEEDHVAHALAQTVPYGIPLIKADKVQAQGFKGANVKVAVLDTGIQASHPDLNVVGGASFVAGEAYNTDGNGHGTHVAGTVAALDNTTGVLGVAPSVSLYAVKVLNSSGSGSYSGIVSGIEWATTNGMDVINMSLGGASGSTAMKQAVDNAYAKGVVVVAAAGNSGSSGNTNTIGYPAKYDSVIAVGAVDSNSNRASFSSVGAELEVMAPGAGVYSTYPTNTYATLNGTSMASPHVAGAAALILSKHPNLSASQVRNRLSSTATYLGSSFYYGKGLINVEAAAQ train_WT_idx003422 train +l-tryptophan CC([O-])=N[C@@H]1[C@@H](O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)[C@@H](OS(=O)(=O)O)[C@@H](CO)O[C@H]1O MAHRPPSPALASVLLALLLSGAARAAEIVGGHEAQPHSRPYMASLQMRGNPGSHFCGGTLIHPSFVLTAAHCLRDIPQRLVNVVLGAHNVRTQEPTQQHFSVAQVFLNNYDAENKLNDVLLIQLSSPANLSASVATVQLPQQDQPVPHGTQCLAMGWGRVGAHDPPAQVLQELNVTVVTFFCRPHNICTFVPRRKAGICFGDSGGPLICDGIIQGIDSFVIWGCATRLFPDFFTRVALYVDWIRSTLRRVEAKGRP train_WT_idx003423 train +l-tryptophan N=C(N)NCCCC(N)C(=O)Nc1ccc([N+](=O)[O-])cc1 MTVTSDFTQKLYENFAENTKLRAVENAVTKNGLLSSLEVRGSHAANLPEFSLDLTKDPVTNQKQSGRCWMFAALNTFRHKFINEFKTEDFEFSQAYTFFWDKYEKSNWFMEQIIGDVAMDDRRLKFLLQTPQQDGGQWDMMVAIFDKYGIVPKAVYPESQASSSSRELNQYLNKLLRQDAEILRYTIEQDGDVQAVKEELLQEVFNFLAVTLGLPPQNFEFAFRNKDNEYKKFVGTPKEFYNEYVGIDLNNYVSVINAPTADKPYNKSYTVEFLGNVVGGKEVKHLNVEMDRFKKLAIAQMQAGETVWFGCDVGQESNRSAGLLTMDSYDFKSSLDIEFTQSKAGRLDYGESLMTHAMVLAGVDLDADGNSTKWKVENSWGKDAGQKGYFVASDEWMDEYTYQIVVRKDLLSEEELAAYEAKPQVLLPWDPMGALA train_WT_idx003424 train +l-tryptophan O MSGWARALLLAAVLVVMACLVPAATASLHAEETLTSQFAEFKQKHGRVYESAAEEAFRLSVFRENLFLARLHAAANPHATFGVTPFSDLTREEFRSRYHNGAAHFAAAQERARVPVKVEVVGAPAAVDWRARGAVTAVKDQGQCGSCWAFSAIGNVECQWFLAGHPLTNLSEQMLVSCDKTDSGCSGGLMNNAFEWIVQENNGAVYTEDSYPYASGEGISPPCTTSGHTVGATITGHVELPQDEAQIAAWLAVNGPVAVAVDASSWMTYTGGVMTSCVSEQLDHGVLLVGYNDSAAVPYWIIKNSWTTQWGEEGYIRIAKGSNQCLVKEEASSAVVGGPGPTPEPTTTTTTSAPGPSPSYFVQMSCTDAACIVGCENVTLPTGQCLLTTSGVSAIVTCGAETLTEEVFLTSTHCSGPSVRSSVPLNKCNRLLRGSVEFFCGSSSSGRLADVDRQRRHQPYHSRHRRL train_WT_idx003425 train +l-tryptophan CC(C)C[C@H](N=C(O)[C@H](Cc1ccccc1)N=C(O)CN=C(O)CN=C(O)[C@@H](N)Cc1ccc(O)cc1)C(O)=N[C@@H](CCCNC(=N)N)C(O)=N[C@@H](CCCNC(=N)N)C(O)=N[C@@H](CCC(=N)O)C(O)=N[C@@H](Cc1ccccc1)C(O)=N[C@@H](CCCCN)C(O)=N[C@H](C(O)=N[C@H](C(O)=N[C@H](C(=O)O)[C@H](C)O)C(C)C)C(C)C MKLKTVRSAVLSSLFASQVLGKIIPAANKRDDDSNSKFVKLPFHKLYGDSLENVGSDKKPEVRLLKRADGYEEIIITNQQSFYSVDLEVGTPPQNVTVLVDTGSSDLWIMGSDNPYCSSNSMGSSRRRVIDKRDDSSSGGSLINDINPFGWLTGTGSAIGPTATGLGGGSGTATQSVPASEATMDCQQYGTFSTSGSSTFRSNNTYFSISYGDGTFASGTFGTDVLDLSDLNVTGLSFAVANETNSTMGVLGIGLPELEVTYSGSTASHSGKAYKYDNFPIVLKNSGAIKSNTYSLYLNDSDAMHGTILFGAVDHSKYTGTLYTIPIVNTLSASGFSSPIQFDVTINGIGISDSGSSNKTLTTTKIPALLDSGTTLTYLPQTVVSMIATELGAQYSSRIGYYVLDCPSDDSMEIVFDFGGFHINAPLSSFILSTGTTCLLGIIPTSDDTGTILGDSFLTNAYVVYDLENLEISMAQARYNTTSENIEIITSSVPSAVKAPGYTNTWSTSASIVTGGNIFTVNSSQTASFSGNLTTSTASATSTSSKRNVGDHIVPSLPLTLISLLFAFI train_WT_idx003426 train +l-tryptophan CC[C@H](C)[C@H](N=C(O)[C@H](Cc1ccc(O)cc1)N=C(O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)N=C(O)[C@H](CC(=N)O)N=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](Cc1ccc(O)cc1)N=C(O)[C@H](CC(C)C)N=C(O)[C@@H]1CCC(O)=N1)C(O)=N[C@@H](CC(C)C)C(=O)O MLWIQPACLLSLIFSAHIAAVSIKHLLNGSDHDTDVGEQKDIFEINLAAGLNLFQGDILLPRTRNAMRDPSSRWKLPIPYILADNLELNAKGAILHAFEMFRLKSCVDFKPYEGESSYIIFQKLSGCWSMIGDQQVGQNISIGEGCDFKATIEHEILHALGFFHEQSRTDRDDYVNIWWDQIITDYEHNFNTYDDNTITDLNTPYDYESLMHYGPFSFNKNESIPTITTKIPEFNTIIGQLPDFSAIDLIRLNRMYNCTATHTLLDHCDFEKTNVCGMIQGTRDDADWAHGDSSQPEQVDHTLVGQCKGAGYFMFFNTSLGARGEAALLESRILYPKRKQQCLQFFYKMTGSPADRFEVWVRRDDNAGKVRQLAKIQTFQGDSDHNWKIAHVTLNEEKKFRYVFLGTKGDPGNSSGGIYLDDITLTETPCPAGVWTIRNISQILENTVKGDKLVSPRFYNSEGYGVGVTLYPNGRITSNSGFLGLTFHLYSGDNDAILEWPVENRQAIMTILDQEADTRNRMSLTLMFTTSKNQTSSAINGSVIWDRPSKVGVYDKDCDCFRSLDWGWGQAISHQLLKRRNFLKGDSLIIFVDFKDLTHLNRTEVPASARSTMPRGLLLQGQESPALGESSRKAMLEESLPSSLGQRHPSRQKRSVENTGPMEDHNWPQYFRDPCDPNPCQNEGTCVNVKGMASCRCVSGHAFFYAGERCQAMHVHGSLLGLLIGCIAGLIFLTFVTFSTTNGKLRQ train_WT_idx003427 train +l-tryptophan N=C(N)NCCC[C@H](N=C(O)[C@H](Cc1ccccc1)N=C(O)[C@@H]1CCCN1C(=O)[C@H](CO)N=C(O)[C@H](Cc1ccccc1)N=C(O)CN=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)C(=O)O MLWIQPACLLSLIFSAHIAAVSIKHLLNGSDHDTDVGEQKDIFEINLAAGLNLFQGDILLPRTRNAMRDPSSRWKLPIPYILADNLELNAKGAILHAFEMFRLKSCVDFKPYEGESSYIIFQKLSGCWSMIGDQQVGQNISIGEGCDFKATIEHEILHALGFFHEQSRTDRDDYVNIWWDQIITDYEHNFNTYDDNTITDLNTPYDYESLMHYGPFSFNKNESIPTITTKIPEFNTIIGQLPDFSAIDLIRLNRMYNCTATHTLLDHCDFEKTNVCGMIQGTRDDADWAHGDSSQPEQVDHTLVGQCKGAGYFMFFNTSLGARGEAALLESRILYPKRKQQCLQFFYKMTGSPADRFEVWVRRDDNAGKVRQLAKIQTFQGDSDHNWKIAHVTLNEEKKFRYVFLGTKGDPGNSSGGIYLDDITLTETPCPAGVWTIRNISQILENTVKGDKLVSPRFYNSEGYGVGVTLYPNGRITSNSGFLGLTFHLYSGDNDAILEWPVENRQAIMTILDQEADTRNRMSLTLMFTTSKNQTSSAINGSVIWDRPSKVGVYDKDCDCFRSLDWGWGQAISHQLLKRRNFLKGDSLIIFVDFKDLTHLNRTEVPASARSTMPRGLLLQGQESPALGESSRKAMLEESLPSSLGQRHPSRQKRSVENTGPMEDHNWPQYFRDPCDPNPCQNEGTCVNVKGMASCRCVSGHAFFYAGERCQAMHVHGSLLGLLIGCIAGLIFLTFVTFSTTNGKLRQ train_WT_idx003429 train +l-tryptophan C[C@@H](O)[C@H](N=C(O)[C@H](Cc1ccccc1)N=C(O)CN=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)C(=O)N1CCC[C@H]1C(O)=N[C@@H](Cc1ccccc1)C(O)=N[C@@H](CCCNC(=N)N)C(=O)O MLWIQPACLLSLIFSAHIAAVSIKHLLNGSDHDTDVGEQKDIFEINLAAGLNLFQGDILLPRTRNAMRDPSSRWKLPIPYILADNLELNAKGAILHAFEMFRLKSCVDFKPYEGESSYIIFQKLSGCWSMIGDQQVGQNISIGEGCDFKATIEHEILHALGFFHEQSRTDRDDYVNIWWDQIITDYEHNFNTYDDNTITDLNTPYDYESLMHYGPFSFNKNESIPTITTKIPEFNTIIGQLPDFSAIDLIRLNRMYNCTATHTLLDHCDFEKTNVCGMIQGTRDDADWAHGDSSQPEQVDHTLVGQCKGAGYFMFFNTSLGARGEAALLESRILYPKRKQQCLQFFYKMTGSPADRFEVWVRRDDNAGKVRQLAKIQTFQGDSDHNWKIAHVTLNEEKKFRYVFLGTKGDPGNSSGGIYLDDITLTETPCPAGVWTIRNISQILENTVKGDKLVSPRFYNSEGYGVGVTLYPNGRITSNSGFLGLTFHLYSGDNDAILEWPVENRQAIMTILDQEADTRNRMSLTLMFTTSKNQTSSAINGSVIWDRPSKVGVYDKDCDCFRSLDWGWGQAISHQLLKRRNFLKGDSLIIFVDFKDLTHLNRTEVPASARSTMPRGLLLQGQESPALGESSRKAMLEESLPSSLGQRHPSRQKRSVENTGPMEDHNWPQYFRDPCDPNPCQNEGTCVNVKGMASCRCVSGHAFFYAGERCQAMHVHGSLLGLLIGCIAGLIFLTFVTFSTTNGKLRQ train_WT_idx003430 train +l-tryptophan [Ca+2] MKMKMKLASFGLAAGLAAQVFLPYNALASTEHVTWNQQFQTPQFISGDLLKVNGTSPEELVYQYVEKNENKFKFHENAKDTLQLKEKKNDNLGFTFMRFQQTYKGIPVFGAVVTSHVKDGTLTALSGTLIPNLDTKGSLKSGKKLSEKQARDIAEKDLVANVTKEVPEYEQGKDTEFVVYVNGDEASLAYVVNLNFLTPEPGNWLYIIDAVDGKILNKFNQLDAAKPGDVKSITGTSTVGVGRGVLGDQKNINTTYSTYYYLQDNTRGNGIFTYDAKYRTTLPGSLWADADNQFFASYDAPAVDAHYYAGVTYDYYKNVHNRLSYDGNNAAIRSSVHYSQGYNNAFWNGSQMVYGDGDGQTFIPLSGGIDVVAHELTHAVTDYTAGLIYQNESGAINEAISDIFGTLVEFYANKNPDWEIGEDVYTPGISGDSLRSMSDPAKYGDPDHYSKRYTGTQDNGGVHINSGIINKAAYLISQGGTHYGVSVVGIGRDKLGKIFYRALTQYLTPTSNFSQLRAAAVQSATDLYGSTSQEVASVKQAFDAVGVK train_WT_idx003431 train +l-tryptophan CC(C)C[C@H](N=C(O)[C@@H]1CCCN1C(=O)CN=C(O)OCc1ccccc1)C(O)=NCC(=O)O MKMKMKLASFGLAAGLAAQVFLPYNALASTEHVTWNQQFQTPQFISGDLLKVNGTSPEELVYQYVEKNENKFKFHENAKDTLQLKEKKNDNLGFTFMRFQQTYKGIPVFGAVVTSHVKDGTLTALSGTLIPNLDTKGSLKSGKKLSEKQARDIAEKDLVANVTKEVPEYEQGKDTEFVVYVNGDEASLAYVVNLNFLTPEPGNWLYIIDAVDGKILNKFNQLDAAKPGDVKSITGTSTVGVGRGVLGDQKNINTTYSTYYYLQDNTRGNGIFTYDAKYRTTLPGSLWADADNQFFASYDAPAVDAHYYAGVTYDYYKNVHNRLSYDGNNAAIRSSVHYSQGYNNAFWNGSQMVYGDGDGQTFIPLSGGIDVVAHELTHAVTDYTAGLIYQNESGAINEAISDIFGTLVEFYANKNPDWEIGEDVYTPGISGDSLRSMSDPAKYGDPDHYSKRYTGTQDNGGVHINSGIINKAAYLISQGGTHYGVSVVGIGRDKLGKIFYRALTQYLTPTSNFSQLRAAAVQSATDLYGSTSQEVASVKQAFDAVGVK train_WT_idx003432 train +l-tryptophan N=C(O)C[C@H](N)C(=O)O MEFFKKTALAALVMGFSGAALALPNITILATGGTIAGGGDSATKSNYTVGKVGVENLVNAVPQLKDIANVKGEQVVNIGSQDMNDNVWLTLAKKINTDCDKTDGFVITHGTDTMEETAYFLDLTVKCDKPVVMVGAMRPSTSMSADGPFNLYNAVVTAADKASANRGVLVVMNDTVLDGRDVTKTNTTDVATFKSVNYGPLGYIHNGKIDYQRTPARKHTSDTPFDVSKLNELPKVGIVYNYANASDLPAKALVDAGYDGIVSAGVGNGNLYKSVFDTLATAAKTGTAVVRSSRVPTGATTQDAEVDDAKYGFVASGTLNPQKARVLLQLALTQTKDPQQIQQIFNQY train_WT_idx003433 train +l-tryptophan N=C(O)C[C@H](N)C(=O)O MGGWAIAVHGGAGIDPNLPAERQEEAKQLLTRCLNLGIIALRSNVSAIDVVELVIRELETDPLFNSGRGSALTEKGTVEMEASIMDGTKRRCGAVSGITTVKNPISLARLVMDKSPHSYLAFSGAEDFARKQGVEIVDNEYFVTDDNVGMLKLAKEANSILFDYRIPPMGCAGAAATDSPIQMNGLPISIYAPETVGCVVVDGKGHCAAGTSTGGLMNKMMGRIGDSPLIGAGTYASEFCGVSCTGEGEAIIRATLARDVSAVMEYKGLNLQEAVDYVIKHRLDEGFAGLIAVSNKGEVVCGFNSNGMFRGCATEDGFMEVAIWE train_WT_idx003434 train +l-tryptophan CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc([O-])nc3=O)[C@H](O)[C@@H]2O)[C@@H]1N=C(C)[O-] MIKQRTLKRIVQATGVGLHTGKKVTLTLRPAPANTGVIYRRTDLNPPVDFPADAKSVRDTMLCTCLVNEHDVRISTVEHLNAALAGLGIDNIVIEVNAPEIPIMDGSAAPFVYLLLDAGIDELNCAKKFVRIKETVRVEDGDKWAEFKPYNGFSLDFTIDFNHPAIDSSNQRYAMNFSADAFMRQISRARTFGFMRDIEYLQSRGLCLGGSFDCAIVVDDYRVLNEDGLRFEDEFVRHKMLDAIGDLFMCGHNIIGAFTAYKSGHALNNKLLQAVLAKQEAWEYVTFQDDAELPLAFKAPSAVLA train_WT_idx003435 train +l-tryptophan CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MKNRNRMIVNGIVTSLICCSSLSALAASPPTEVKIVRDEYGMPHIYADDTYRLFYGYGYVVAQDRLFQMEMARRSTQGTVSEVLGKAFVSFDKDIRQNYWPDSIRAQIASLSAEDKSILQGYADGMNAWIDKVNASPDKLLPQQFSTFGFKPKHWEPFDVAMIFVGTMANRFSDSTSEIDNLALLTAVKDKYGNDEGMAVFNQLKWLVNPSAPTTIAARESSYPLKFDLQNTQTAALLVPRYDQPAPMLDRPAKGTDGALLAVTAIKNRETIAAQFANGANGLAGYPTTSNMWVIGKNKAQDAKAIMVNGPQFGWYAPAYTYGIGLHGAGYDVTGNTPFAYPGLVFGHNGTISWGSTAGFGDDVDIFAEKLSAEKPGYYQHNGEWVKMLSRKETIAVKDGQPETFTVWRTLDGNVIKTDTRTQTAYAKARAWAGKEVASLLAWTHQMKAKNWPEWTQQAAKQALTINWYYADVNGNIGYVHTGAYPDRQPGHDPRLPVPDGKWDWKGLLSFDLNPKVYNPQSGYIANWNNSPQKDYPASDLFAFLWGGADRVTEIDTILDKQPRFTADQAWDVIRQTSLRDLLRLFLPALKDATANLAENDPRRQLVDKLASWDGENLVNDDGKTYQQPGSAILNAWLTSMLKRTVVAAVPAPFGKWYSASGYETTQDGPTGSLNISVGAKILYEALQGDKSPIPQAVDLFGGKPEQEVILAALDDAWQTLSKRYGNDVTGWKTPAMALTFRANNFFGVPQAAAKEARHQAEYQNRGTENDMIVFSPTSGNRPVLAWDVVAPGQSGFIAPDGKADKHYDDQLKMYESFGRKSLWLTPQDVDEHKESQEVLQVQR train_WT_idx003436 train +l-tryptophan N=C(O)Cc1ccccc1 MKNRNRMIVNCVTASLMYYWSLPALAEQSSSEIKIVRDEYGMPHIYANDTWHLFYGYGYVVAQDRLFQMEMARRSTQGTVAEVLGKDFVKFDKDIRRNYWPDAIRAQIAALSPEDMSILQGYADGMNAWIDKVNTNPETLLPKQFNTFGFTPKRWEPFDVAMIFVGTMANRFSDSTSEIDNLALLTALKDKYGVSQGMAVFNQLKWLVNPSAPTTIAVQESNYPLKFNQQNSQTAALLPRYDLPAPMLDRPAKGADGALLALTAGKNRETIAAQFAQGGANGLAGYPTTSNMWVIGKSKAQDAKAIMVNGPQFGWYAPAYTYGIGLHGAGYDVTGNTPFAYPGLVFGHNGVISWGSTAGFGDDVDIFAERLSAEKPGYYLHNGKWVKMLSREETITVKNGQAETFTVWRTVHGNILQTDQTTQTAYAKSRAWDGKEVASLLAWTHQMKAKNWQEWTQQAAKQALTINWYYADVNGNIGYVHTGAYPDRQSGHDPRLPVPGTGKWDWKGLLPFEMNPKVYNPQSGYIANWNNSPQKDYPASDLFAFLWGGADRVTEIDRLLEQKPRLTADQAWDVIRQTSRQDLNLRLFLPTLQAATSGLTQSDPRRQLVETLTRWDGINLLNDDGKTWQQPGSAILNVWLTSMLKRTVVAAVPMPFDKWYSASGYETTQDGPTGSLNISVGAKILYEAVQGDKSPIPQAVDLFAGKPQQEVVLAALEDTWETLSKRYGNNVSNWKTPAMALTFRANNFFGVPQAAAEETRHQAEYQNRGTENDMIVFSPTTSDRPVLAWDVVAPGQSGFIAPDGTVDKHYEDQLKMYENFGRKSLWLTKQDVEAHKESQEVLHVQR train_WT_idx003437 train +indole-3-ethanol CC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)[C@H](N)c3ccccc3)[C@H]2SC1 MKNRNRMIVNCVTASLMYYWSLPALAEQSSSEIKIVRDEYGMPHIYANDTWHLFYGYGYVVAQDRLFQMEMARRSTQGTVAEVLGKDFVKFDKDIRRNYWPDAIRAQIAALSPEDMSILQGYADGMNAWIDKVNTNPETLLPKQFNTFGFTPKRWEPFDVAMIFVGTMANRFSDSTSEIDNLALLTALKDKYGVSQGMAVFNQLKWLVNPSAPTTIAVQESNYPLKFNQQNSQTAALLPRYDLPAPMLDRPAKGADGALLALTAGKNRETIAAQFAQGGANGLAGYPTTSNMWVIGKSKAQDAKAIMVNGPQFGWYAPAYTYGIGLHGAGYDVTGNTPFAYPGLVFGHNGVISWGSTAGFGDDVDIFAERLSAEKPGYYLHNGKWVKMLSREETITVKNGQAETFTVWRTVHGNILQTDQTTQTAYAKSRAWDGKEVASLLAWTHQMKAKNWQEWTQQAAKQALTINWYYADVNGNIGYVHTGAYPDRQSGHDPRLPVPGTGKWDWKGLLPFEMNPKVYNPQSGYIANWNNSPQKDYPASDLFAFLWGGADRVTEIDRLLEQKPRLTADQAWDVIRQTSRQDLNLRLFLPTLQAATSGLTQSDPRRQLVETLTRWDGINLLNDDGKTWQQPGSAILNVWLTSMLKRTVVAAVPMPFDKWYSASGYETTQDGPTGSLNISVGAKILYEAVQGDKSPIPQAVDLFAGKPQQEVVLAALEDTWETLSKRYGNNVSNWKTPAMALTFRANNFFGVPQAAAEETRHQAEYQNRGTENDMIVFSPTTSDRPVLAWDVVAPGQSGFIAPDGTVDKHYEDQLKMYENFGRKSLWLTKQDVEAHKESQEVLHVQR train_WT_idx003439 train +l-tryptophan CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MKNRNRMIVNCVTASLMYYWSLPALAEQSSSEIKIVRDEYGMPHIYANDTWHLFYGYGYVVAQDRLFQMEMARRSTQGTVAEVLGKDFVKFDKDIRRNYWPDAIRAQIAALSPEDMSILQGYADGMNAWIDKVNTNPETLLPKQFNTFGFTPKRWEPFDVAMIFVGTMANRFSDSTSEIDNLALLTALKDKYGVSQGMAVFNQLKWLVNPSAPTTIAVQESNYPLKFNQQNSQTAALLPRYDLPAPMLDRPAKGADGALLALTAGKNRETIAAQFAQGGANGLAGYPTTSNMWVIGKSKAQDAKAIMVNGPQFGWYAPAYTYGIGLHGAGYDVTGNTPFAYPGLVFGHNGVISWGSTAGFGDDVDIFAERLSAEKPGYYLHNGKWVKMLSREETITVKNGQAETFTVWRTVHGNILQTDQTTQTAYAKSRAWDGKEVASLLAWTHQMKAKNWQEWTQQAAKQALTINWYYADVNGNIGYVHTGAYPDRQSGHDPRLPVPGTGKWDWKGLLPFEMNPKVYNPQSGYIANWNNSPQKDYPASDLFAFLWGGADRVTEIDRLLEQKPRLTADQAWDVIRQTSRQDLNLRLFLPTLQAATSGLTQSDPRRQLVETLTRWDGINLLNDDGKTWQQPGSAILNVWLTSMLKRTVVAAVPMPFDKWYSASGYETTQDGPTGSLNISVGAKILYEAVQGDKSPIPQAVDLFAGKPQQEVVLAALEDTWETLSKRYGNNVSNWKTPAMALTFRANNFFGVPQAAAEETRHQAEYQNRGTENDMIVFSPTTSDRPVLAWDVVAPGQSGFIAPDGTVDKHYEDQLKMYENFGRKSLWLTKQDVEAHKESQEVLHVQR train_WT_idx003442 train +5-methoxy-dl-tryptophan CCOC(=O)Cc1ccccc1 MKNRNRMIVNCVTASLMYYWSLPALAEQSSSEIKIVRDEYGMPHIYANDTWHLFYGYGYVVAQDRLFQMEMARRSTQGTVAEVLGKDFVKFDKDIRRNYWPDAIRAQIAALSPEDMSILQGYADGMNAWIDKVNTNPETLLPKQFNTFGFTPKRWEPFDVAMIFVGTMANRFSDSTSEIDNLALLTALKDKYGVSQGMAVFNQLKWLVNPSAPTTIAVQESNYPLKFNQQNSQTAALLPRYDLPAPMLDRPAKGADGALLALTAGKNRETIAAQFAQGGANGLAGYPTTSNMWVIGKSKAQDAKAIMVNGPQFGWYAPAYTYGIGLHGAGYDVTGNTPFAYPGLVFGHNGVISWGSTAGFGDDVDIFAERLSAEKPGYYLHNGKWVKMLSREETITVKNGQAETFTVWRTVHGNILQTDQTTQTAYAKSRAWDGKEVASLLAWTHQMKAKNWQEWTQQAAKQALTINWYYADVNGNIGYVHTGAYPDRQSGHDPRLPVPGTGKWDWKGLLPFEMNPKVYNPQSGYIANWNNSPQKDYPASDLFAFLWGGADRVTEIDRLLEQKPRLTADQAWDVIRQTSRQDLNLRLFLPTLQAATSGLTQSDPRRQLVETLTRWDGINLLNDDGKTWQQPGSAILNVWLTSMLKRTVVAAVPMPFDKWYSASGYETTQDGPTGSLNISVGAKILYEAVQGDKSPIPQAVDLFAGKPQQEVVLAALEDTWETLSKRYGNNVSNWKTPAMALTFRANNFFGVPQAAAEETRHQAEYQNRGTENDMIVFSPTTSDRPVLAWDVVAPGQSGFIAPDGTVDKHYEDQLKMYENFGRKSLWLTKQDVEAHKESQEVLHVQR train_WT_idx003443 train +5-methyltryptophan O=C([O-])C1=C(C[n+]2ccccc2)CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MKNRNRMIVNCVTASLMYYWSLPALAEQSSSEIKIVRDEYGMPHIYANDTWHLFYGYGYVVAQDRLFQMEMARRSTQGTVAEVLGKDFVKFDKDIRRNYWPDAIRAQIAALSPEDMSILQGYADGMNAWIDKVNTNPETLLPKQFNTFGFTPKRWEPFDVAMIFVGTMANRFSDSTSEIDNLALLTALKDKYGVSQGMAVFNQLKWLVNPSAPTTIAVQESNYPLKFNQQNSQTAALLPRYDLPAPMLDRPAKGADGALLALTAGKNRETIAAQFAQGGANGLAGYPTTSNMWVIGKSKAQDAKAIMVNGPQFGWYAPAYTYGIGLHGAGYDVTGNTPFAYPGLVFGHNGVISWGSTAGFGDDVDIFAERLSAEKPGYYLHNGKWVKMLSREETITVKNGQAETFTVWRTVHGNILQTDQTTQTAYAKSRAWDGKEVASLLAWTHQMKAKNWQEWTQQAAKQALTINWYYADVNGNIGYVHTGAYPDRQSGHDPRLPVPGTGKWDWKGLLPFEMNPKVYNPQSGYIANWNNSPQKDYPASDLFAFLWGGADRVTEIDRLLEQKPRLTADQAWDVIRQTSRQDLNLRLFLPTLQAATSGLTQSDPRRQLVETLTRWDGINLLNDDGKTWQQPGSAILNVWLTSMLKRTVVAAVPMPFDKWYSASGYETTQDGPTGSLNISVGAKILYEAVQGDKSPIPQAVDLFAGKPQQEVVLAALEDTWETLSKRYGNNVSNWKTPAMALTFRANNFFGVPQAAAEETRHQAEYQNRGTENDMIVFSPTTSDRPVLAWDVVAPGQSGFIAPDGTVDKHYEDQLKMYENFGRKSLWLTKQDVEAHKESQEVLHVQR train_WT_idx003445 train +6-methyltryptophan CC(O)=N[C@@H](CSCc1c(C)c(=O)n2c(=O)c(C)c(C)n12)C(O)=N[C@H]1[C@@H](OC2[C@H](O)[C@H](O)C(O)[C@H](O)[C@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O MSELRLMAVHAHPDDESSKGAATTARYAAEGARVMVVTLTGGERGDILNPAMDLPEVHGRIAEVRRDEMAKAAEILGVEHHWLGFVDSGLPEGDPLPPLPDGCFALVPLEEPVKRLVRVIREFRPHVMTTYDENGGYPHPDHIRCHQVSVAAYEAAADHLLYPDAGEPWAVQKLYYNHGFLRQRMQLLQEEFAKNGQEGPFAKWLEHWDPDNDVFANRVTTRVHCAEYFHQRDDALRAHATQIDPKGDFFHAPIEWQQRLWPTEEFELARARVPVTLPEDDLFKGVEP train_WT_idx003446 train +l-1-methyltryptophan N=C(O)N[C@@H](O)C(=O)[O-] MATSAAARFLAALAGAAVLLVLLGGAAGAVVGHDDDAAAARRTMEEFAGFPASDYRGDGGGGSGGSSPFYVDSDGLQRQIDELASFSDSPVPSVTRVLYSDKDVQARRYIKGIMNQLGLSIREDAVGNIFGRWEGSEAGLGAVATGSHVDAIPFSGKYDGVVGVLGALEAIRMLKRSGFQPKRSLEVIMFTSEEPTRFGISCLGSRLMAGSEELARSLKETVDNQNVSFFDAADSAGYKMHPEELHNVFLKKDDYFAFVELHIEQGPILEKEGIKIGVVTAIAAPASIKVEFEGNGGHAGAVLMPARNDAGLAAAELALAVEKHVLESGSIDTVGTVGILQLHPGAINSIPSKSHVEIDVRDIDEKRRNNVIEKVHQSAIEISKNRGVLLSEFKIINQDPPALSDKSVISAMEFAAKQLNLEYKLMISRAYHDSLFMARISPMGMIFIPCYKGYSHKPEEYASPEDMANGVKVLALAMARLSLQ train_WT_idx003447 train +1-methyl-d-tryptophan N=C(O)N=C(O)NC(=O)O MTETEIFAYIEAASIAIGIPLEPARARAVAHHFSRTALLAEMLESVPLSPESELAEIYRPAPFPAEDI train_WT_idx003448 train +d-tryptophan N=C(O)N=C(O)NC(=O)O MKTVEIIEGIASGRTSARDVCEEALATIGATDGLINAFTCRTVERARAEADAIDVRRARGEVLPPLAGLPYAVKNLFDIEGVTTLAGSKINRTLPPARADAVLVQRLKAAGAVLLGGLNMDEFAYGFTTENTHYGPTRNPHDTGRIAGGSSGGSGAAIAAGQVPLSLGSDTNGSIRVPASLCGVWGLKPTFGRLSRRGTYPFVHSIDHLGPLADSVEGLALAYDAMQGPDPLDPGCSASRIQPSVPVLSQGIAGLRIGVLGGWFRDNAGPAARAAVDVAALTLGASEVVMWPDAEIGRAAAFVITASEGGCLHLDDLRIRPQDFEPLSVDRFISGVLQPVAWYLRAQRFRRVYRDKVNALFRDWDILIAPATPISAPAIGTEWIEVNGTRHPCRPAMGLLTQPVSFAGCPVVAAPTWPGENDGMPIGVQLIAAPWNESLCLRAGKVLQDTGIARLKC train_WT_idx003449 train +d-tryptophan N=C(O)N=C(O)N[N+](=O)[O-] MTETEIFAYIEAASIAIGIPLEPARARAVAHHFSRTALLAEMLESVPLSPESELAEIYRPAPFPAEDI train_WT_idx003450 train +l-tryptophan N=C(O)N=C(O)N[N+](=O)[O-] MKTVEIIEGIASGRTSARDVCEEALATIGATDGLINAFTCRTVERARAEADAIDVRRARGEVLPPLAGLPYAVKNLFDIEGVTTLAGSKINRTLPPARADAVLVQRLKAAGAVLLGGLNMDEFAYGFTTENTHYGPTRNPHDTGRIAGGSSGGSGAAIAAGQVPLSLGSDTNGSIRVPASLCGVWGLKPTFGRLSRRGTYPFVHSIDHLGPLADSVEGLALAYDAMQGPDPLDPGCSASRIQPSVPVLSQGIAGLRIGVLGGWFRDNAGPAARAAVDVAALTLGASEVVMWPDAEIGRAAAFVITASEGGCLHLDDLRIRPQDFEPLSVDRFISGVLQPVAWYLRAQRFRRVYRDKVNALFRDWDILIAPATPISAPAIGTEWIEVNGTRHPCRPAMGLLTQPVSFAGCPVVAAPTWPGENDGMPIGVQLIAAPWNESLCLRAGKVLQDTGIARLKC train_WT_idx003451 train +l-tryptophan N=C(O)N=C([O-])CC(=O)O MTETEIFAYIEAASIAIGIPLEPARARAVAHHFSRTALLAEMLESVPLSPESELAEIYRPAPFPAEDI train_WT_idx003452 train +l-tryptophan N=C(O)N=C([O-])CC(=O)O MKTVEIIEGIASGRTSARDVCEEALATIGATDGLINAFTCRTVERARAEADAIDVRRARGEVLPPLAGLPYAVKNLFDIEGVTTLAGSKINRTLPPARADAVLVQRLKAAGAVLLGGLNMDEFAYGFTTENTHYGPTRNPHDTGRIAGGSSGGSGAAIAAGQVPLSLGSDTNGSIRVPASLCGVWGLKPTFGRLSRRGTYPFVHSIDHLGPLADSVEGLALAYDAMQGPDPLDPGCSASRIQPSVPVLSQGIAGLRIGVLGGWFRDNAGPAARAAVDVAALTLGASEVVMWPDAEIGRAAAFVITASEGGCLHLDDLRIRPQDFEPLSVDRFISGVLQPVAWYLRAQRFRRVYRDKVNALFRDWDILIAPATPISAPAIGTEWIEVNGTRHPCRPAMGLLTQPVSFAGCPVVAAPTWPGENDGMPIGVQLIAAPWNESLCLRAGKVLQDTGIARLKC train_WT_idx003453 train +5-methyltryptophan CC(O)=N[C@@H](CCCN)C(=O)O MKNKLPPFIEIYRALIATPSISATEEALDQSNADLITLLADWFKDLGFNVEVQPVPGTRNKFNMLASIGQGAGGLLLAGHTDTVPFDDGRWTRDPFTLTEHDGKLYGLGTADMKGFFAFILDALRDVDVTKLKKPLYILATADEETSMAGARYFAETTALRPDCAIIGEPTSLQPVRAHKGHISNAIRIQGQSGHSSDPARGVNAIELMHDAIGHILQLRDNLKERYHYEAFTVPYPTLNLGHIHGGDASNRICACCELHMDIRPLPGMTLNELNGLLNDALAPVSERWPGRLTVDELHPPIPGYECPPNHQLVEVVEKLLGAKTEVVNYCTEAPFIQTLCPTLVLGPGSINQAHQPDEYLETRFIKPTRELITQVIHHFCWH train_WT_idx003454 train +5-hydroxy-l-tryptophan CC(O)=N[C@@H](CCC(=N)O)C(=O)O MKNKLPPFIEIYRALIATPSISATEEALDQSNADLITLLADWFKDLGFNVEVQPVPGTRNKFNMLASIGQGAGGLLLAGHTDTVPFDDGRWTRDPFTLTEHDGKLYGLGTADMKGFFAFILDALRDVDVTKLKKPLYILATADEETSMAGARYFAETTALRPDCAIIGEPTSLQPVRAHKGHISNAIRIQGQSGHSSDPARGVNAIELMHDAIGHILQLRDNLKERYHYEAFTVPYPTLNLGHIHGGDASNRICACCELHMDIRPLPGMTLNELNGLLNDALAPVSERWPGRLTVDELHPPIPGYECPPNHQLVEVVEKLLGAKTEVVNYCTEAPFIQTLCPTLVLGPGSINQAHQPDEYLETRFIKPTRELITQVIHHFCWH train_WT_idx003456 train +3-hydroxyanthranilate CC(O)=N[C@@H](CC(C)C)C(=O)O MKNKLPPFIEIYRALIATPSISATEEALDQSNADLITLLADWFKDLGFNVEVQPVPGTRNKFNMLASIGQGAGGLLLAGHTDTVPFDDGRWTRDPFTLTEHDGKLYGLGTADMKGFFAFILDALRDVDVTKLKKPLYILATADEETSMAGARYFAETTALRPDCAIIGEPTSLQPVRAHKGHISNAIRIQGQSGHSSDPARGVNAIELMHDAIGHILQLRDNLKERYHYEAFTVPYPTLNLGHIHGGDASNRICACCELHMDIRPLPGMTLNELNGLLNDALAPVSERWPGRLTVDELHPPIPGYECPPNHQLVEVVEKLLGAKTEVVNYCTEAPFIQTLCPTLVLGPGSINQAHQPDEYLETRFIKPTRELITQVIHHFCWH train_WT_idx003457 train +beta-carotene CSCC[C@H](N=C(C)O)C(=O)O MKNKLPPFIEIYRALIATPSISATEEALDQSNADLITLLADWFKDLGFNVEVQPVPGTRNKFNMLASIGQGAGGLLLAGHTDTVPFDDGRWTRDPFTLTEHDGKLYGLGTADMKGFFAFILDALRDVDVTKLKKPLYILATADEETSMAGARYFAETTALRPDCAIIGEPTSLQPVRAHKGHISNAIRIQGQSGHSSDPARGVNAIELMHDAIGHILQLRDNLKERYHYEAFTVPYPTLNLGHIHGGDASNRICACCELHMDIRPLPGMTLNELNGLLNDALAPVSERWPGRLTVDELHPPIPGYECPPNHQLVEVVEKLLGAKTEVVNYCTEAPFIQTLCPTLVLGPGSINQAHQPDEYLETRFIKPTRELITQVIHHFCWH train_WT_idx003458 train +beta-carotene CC(O)=NC(CO)C(=O)O MKNKLPPFIEIYRALIATPSISATEEALDQSNADLITLLADWFKDLGFNVEVQPVPGTRNKFNMLASIGQGAGGLLLAGHTDTVPFDDGRWTRDPFTLTEHDGKLYGLGTADMKGFFAFILDALRDVDVTKLKKPLYILATADEETSMAGARYFAETTALRPDCAIIGEPTSLQPVRAHKGHISNAIRIQGQSGHSSDPARGVNAIELMHDAIGHILQLRDNLKERYHYEAFTVPYPTLNLGHIHGGDASNRICACCELHMDIRPLPGMTLNELNGLLNDALAPVSERWPGRLTVDELHPPIPGYECPPNHQLVEVVEKLLGAKTEVVNYCTEAPFIQTLCPTLVLGPGSINQAHQPDEYLETRFIKPTRELITQVIHHFCWH train_WT_idx003459 train +beta-carotene CC(=O)[O-] MKNKLPPFIEIYRALIATPSISATEEALDQSNADLITLLADWFKDLGFNVEVQPVPGTRNKFNMLASIGQGAGGLLLAGHTDTVPFDDGRWTRDPFTLTEHDGKLYGLGTADMKGFFAFILDALRDVDVTKLKKPLYILATADEETSMAGARYFAETTALRPDCAIIGEPTSLQPVRAHKGHISNAIRIQGQSGHSSDPARGVNAIELMHDAIGHILQLRDNLKERYHYEAFTVPYPTLNLGHIHGGDASNRICACCELHMDIRPLPGMTLNELNGLLNDALAPVSERWPGRLTVDELHPPIPGYECPPNHQLVEVVEKLLGAKTEVVNYCTEAPFIQTLCPTLVLGPGSINQAHQPDEYLETRFIKPTRELITQVIHHFCWH train_WT_idx003460 train +beta-carotene [Zn+2] MSCPVIELTQQLIRRPSLSPDDAGCQALLIERLQAIGFTVERMDFADTQNFWAWRGQGETLAFAGHTDVVPPGDADRWINPPFEPTIRDGMLFGRGAADMKGSLAAMVVAAERFVAQHPNHTGRLAFLITSDEEASAHNGTVKVVEALMARNERLDYCLVGEPSSIEVVGDVVKNGRRGSLTCNLTIHGVQGHVAYPHLADNPVHRAAPFLNELVAIEWDQGNEFFPATSMQIANIQAGTGSNNVIPGELFVQFNFRFSTELTDEMIKAQVLALLEKHQLRYTVDWWLSGQPFLTARGKLVDAVVNAVEHYNEIKPQLLTTGGTSDGRFIARMGAQVVELGPVNATIHKINECVNAADLQLLARMYQRIMEQLVA train_WT_idx003461 train +nitroethane N[C@@H](CC(=O)O)C(O)=N[C@@H](CO)C(=O)O MSCPVIELTQQLIRRPSLSPDDAGCQALMIERLRKIGFTIEHMDFGDTQNFWAWRGRGETLAFAGHTDVVPAGDVDRWINPPFEPTIRDGMLFGRGAADMKGSLAAMVVAAERFVAQHPHHRGRLAFLITSDEEASAKNGTVKVVEALMARNERLDYCLVGEPSSTEIVGDVVKNGRRGSLTCNLTIHGVQGHVAYPHLADNPVHRAAPFLNELVAIEWDRGNDFFPATSMQVANIQAGTGSNNVIPGELFVQFNFRFSTELTDEMIKERVHALLEKHQLRYTVDWWLSGQPFLTARGKLVDAVVNAIEHYNEIKPQLLTTGGTSDGRFIARMGAQVVELGPVNATIHKINECVNAADLQLLARMYQRIMEQLVA train_WT_idx003462 train +nitroethane N[C@@H](CCC[C@H](N=C(O)CCC(=O)O)C(=O)O)C(=O)O MKEKVVSLAQDLIRRPSISPNDEGCQQIIAERLEKLGFQIEWMPFNDTLNLWAKHGTSEPVIAFAGHTDVVPTGDENQWSSPPFSAEIIDGMLYGRGAADMKGSLAAMIVAAEEYVKANPNHKGTIALLITSDEEATAKDGTIHVVETLMARDEKITYCMVGEPSSAKNLGDVVKNGRRGSITGNLYIQGIQGHVAYPHLAENPIHKAALFLQELTTYQWDKGNEFFPPTSLQIANIHAGTGSNNVIPAELYIQFNLRYCTEVTDEIIKQKVAEMLEKHNLKYRIEWNLSGKPFLTKPGKLLDSITSAIEETIGITPKAETGGGTSDGRFIALMGAEVVEFGPLNSTIHKVNECVSVEDLGKCGEIYHKMLVNLLDS train_WT_idx003463 train +1-nitropropane [Zn+2] MKEKVVSLAQDLIRRPSISPNDEGCQQIIAERLEKLGFQIEWMPFNDTLNLWAKHGTSEPVIAFAGHTDVVPTGDENQWSSPPFSAEIIDGMLYGRGAADMKGSLAAMIVAAEEYVKANPNHKGTIALLITSDEEATAKDGTIHVVETLMARDEKITYCMVGEPSSAKNLGDVVKNGRRGSITGNLYIQGIQGHVAYPHLAENPIHKAALFLQELTTYQWDKGNEFFPPTSLQIANIHAGTGSNNVIPAELYIQFNLRYCTEVTDEIIKQKVAEMLEKHNLKYRIEWNLSGKPFLTKPGKLLDSITSAIEETIGITPKAETGGGTSDGRFIALMGAEVVEFGPLNSTIHKVNECVSVEDLGKCGEIYHKMLVNLLDS train_WT_idx003464 train +1-nitropropane N=C(O)CC[C@H](N)C(=O)O MEFFKKTALAALVMGFSGAALALPNITILATGGTIAGGGDSATKSNYTVGKVGVENLVNAVPQLKDIANVKGEQVVNIGSQDMNDNVWLTLAKKINTDCDKTDGFVITHGTDTMEETAYFLDLTVKCDKPVVMVGAMRPSTSMSADGPFNLYNAVVTAADKASANRGVLVVMNDTVLDGRDVTKTNTTDVATFKSVNYGPLGYIHNGKIDYQRTPARKHTSDTPFDVSKLNELPKVGIVYNYANASDLPAKALVDAGYDGIVSAGVGNGNLYKSVFDTLATAAKTGTAVVRSSRVPTGATTQDAEVDDAKYGFVASGTLNPQKARVLLQLALTQTKDPQQIQQIFNQY train_WT_idx003465 train +1-nitrobutane N=C(O)CC[C@H](N)C(=O)O MLDANKLQQAVDQAYTQFHSLNGGQNADYIPFLANVPGQLAAVAIVTCDGNVYSAGDSDYRFALESISKVCTLALALEDVGPQAVQDKIGADPTGLPFNSVIALELHGGKPLSPLVNAGAIATTSLINAENVEQRWQRILHIQQQLAGEQVALSDEVNQSEQTTNFHNRAIAWLLYSAGYLYCDAMEACDVYTRQCSTLLNTIELATLGATLAAGGVNPLTHKRVLQADNVPYILAEMMMEGLYGRSGDWAYRVGLPGKSGVGGGILAVVPGVMGIAAFSPPLDEDGNSVRGQKMVASVAKQLGYNVFKG train_WT_idx003467 train +1-nitrohexane N=C(O)CC[C@H](N)C(=O)O MAVAMDNAILENILRQVRPLIGQGKVADYIPALATVDGSRLGIAICTVDGQLFQAGDAQERFSIQSISKVLSLVVAMRHYSEEEIWQRVGKDPSGSPFNSLVQLEMEQGIPRNPFINAGALVVCDMLQGRLSAPRQRMLEVVRGLSGVSDISYDTVVARSEFEHSARNAAIAWLMKSFGNFHHDVTTVLQNYFHYCALKMSCVELARTFVFLANQGKAIHIDEPVVTPMQARQINALMATSGMYQNAGEFAWRVGLPAKSGVGGGIVAIVPHEMAIAVWSPELDDAGNSLAGIAVLEQLTKQLGRSVY train_WT_idx003468 train +1-nitrohexane N=C(O)CC[C@H](N)C(=O)O MKELIKEHQKDINPALQLHDWVEYYRPFAANGQSANYIPALGKVNDSQLGICVLEPDGTMIHAGDWNVSFTMQSISKVISFIAACMSRGIPYVLDRVDVEPTGDAFNSIIRLEINKPGKPFNPMINAGALTIASILPGESAYEKLEFLYSVMETLIGKRPRIHEEVFRSEWETAHRNRALAYYLKETNFLEAEVEETLEVYLKQCAMESTTEDIALIGLILAHDGYHPIRHEQVIPKDVAKLAKALMLTCGMYNASGKYAAFVGVPAKSGVSGGIMALVPPSARREQPFQSGCGIGIYGPAIDEYGNSLTGGMLLKHMAQEWELSIF train_WT_idx003469 train +ethyl nitronate N=C(O)CC[C@H](N)C(=O)O MVCQHNDELEALVKKAKKVTDKGEVASYIPALAKADKHDLSVAIYYSNNVCLSAGDVEKTFTLQSISKVLSLALVLMEYGKDKVFSYVGQEPTGDPFNSIIKLETVNPSKPLNPMINAGALVVTSLIRGRTVKERLDYLLSFIRRLTNNQEITYCREVAESEYSTSMINRAMCYYMKQYGIFEDDVEAVMDLYTKQCAIEMNSLDLAKIGSVFALNGRHPETGEQVISKDVARICKTFMVTCGMYNASGEFAIKVGIPAKSGVSGGIMGISPYDFGIGIFGPALDEKGNSIAGVKLLEIMSEMYRLSIF train_WT_idx003470 train +indole-3-acetamide C=CC(=N)O MRHGDISSSNDTVGVAVVNYKMPRLHTAAEVLDNARKIAEMIVGMKQGLPGMDLVVFPEYSLQGIMYDPAEMMETAVAIPGEETEIFSRACRKANVWGVFSLTGERHEEHPRKAPYNTLVLIDNNGEIVQKYRKIIPWCPIEGWYPGGQTYVSEGPKGMKISLIICDDGNYPEIWRDCAMKGAELIVRCQGYMYPAKDQQVMMAKAMAWANNCYVAVANAAGFDGVYSYFGHSAIIGFDGRTLGECGEEEMGIQYAQLSLSQIRDARANDQSQNHLFKILHRGYSGLQASGDGDRGLAECPFEFYRTWVTDAEKARENVERLTRSTTGVAQCPVGRLPYEGLEKEA train_WT_idx003471 train +indolepyruvate CC(=N)O MRHGDISSSNDTVGVAVVNYKMPRLHTAAEVLDNARKIAEMIVGMKQGLPGMDLVVFPEYSLQGIMYDPAEMMETAVAIPGEETEIFSRACRKANVWGVFSLTGERHEEHPRKAPYNTLVLIDNNGEIVQKYRKIIPWCPIEGWYPGGQTYVSEGPKGMKISLIICDDGNYPEIWRDCAMKGAELIVRCQGYMYPAKDQQVMMAKAMAWANNCYVAVANAAGFDGVYSYFGHSAIIGFDGRTLGECGEEEMGIQYAQLSLSQIRDARANDQSQNHLFKILHRGYSGLQASGDGDRGLAECPFEFYRTWVTDAEKARENVERLTRSTTGVAQCPVGRLPYEGLEKEA train_WT_idx003472 train +l-tryptophan NO MRHGDISSSNDTVGVAVVNYKMPRLHTAAEVLDNARKIAEMIVGMKQGLPGMDLVVFPEYSLQGIMYDPAEMMETAVAIPGEETEIFSRACRKANVWGVFSLTGERHEEHPRKAPYNTLVLIDNNGEIVQKYRKIIPWCPIEGWYPGGQTYVSEGPKGMKISLIICDDGNYPEIWRDCAMKGAELIVRCQGYMYPAKDQQVMMAKAMAWANNCYVAVANAAGFDGVYSYFGHSAIIGFDGRTLGECGEEEMGIQYAQLSLSQIRDARANDQSQNHLFKILHRGYSGLQASGDGDRGLAECPFEFYRTWVTDAEKARENVERLTRSTTGVAQCPVGRLPYEGLEKEA train_WT_idx003473 train +o2 N=C(N)O MKLSPREVEKLGLHNAGYLAQKRLARGVRLNYTEAVALIASQIMEYARDGEKTVAQLMCLGQHLLGRRQVLPAVPHLLNAVQVEATFPDGTKLVTVHDPISRENGELQEALFGSLLPVPSLDKFAETKEDNRIPGEILCEDECLTLNIGRKAVILKVTSKGDRPIQVGSHYHFIEVNPYLTFDRRKAYGMRLNIAAGTAVRFEPGDCKSVTLVSIEGNKVIRGGNAIADGPVNETNLEAAMHAVRSKGFGHEEEKDASEGFTKEDPNCPFNTFIHRKEYANKYGPTTGDKIRLGDTNLLAEIEKDYALYGDECVFGGGKVIRDGMGQSCGHPPAISLDTVITNAVIIDYTGIIKADIGIKDGLIASIGKAGNPDIMNGVFSNMIIGANTEVIAGEGLIVTAGAIDCHVHYICPQLVYEAISSGITTLVGGGTGPAAGTRATTCTPSPTQMRLMLQSTDDLPLNFGFTGKGSSSKPDELHEIIKAGAMGLKLHEDWGSTPAAIDNCLTIAEHHDIQINIHTDTLNEAGFVEHSIAAFKGRTIHTYHSEGAGGGHAPDIIKVCGIKNVLPSSTNPTRPLTSNTIDEHLDMLMVCHHLDREIPEDLAFAHSRIRKKTIAAEDVLNDIGAISIISSDSQAMGRVGEVISRTWQTADKMKAQTGPLKCDSSDNDNFRIRRYIAKYTINPAIANGFSQYVGSVEVGKLADLVMWKPSFFGTKPEMVIKGGMVAWADIGDPNASIPTPEPVKMRPMYGTLGKAGGALSIAFVSKAALDQRVNVLYGLNKRVEAVSNVRKLTKLDMKLNDALPEITVDPESYTVKADGKLLCVSEATTVPLSRNYFLF train_WT_idx003475 train +o2 N=C(N)O MELTPREKDKLLLFTAALVAERRLARGLKLNYPESVALISAFIMEGARDGKSVASLMEEGRHVLTREQVMEGVPEMIPDIQVEATFPDGSKLVTVHNPII train_WT_idx003476 train +ctp N=C(N)O MIPGEYHVKPGQIALNTGRATCRVVVENHGDRPIQVGSHYHFAEVNPALKFDRQQAAGYRLNIPAGTAVRFEPGQKREVELVAFAGHRAVFGFRGEVMGPLEVNDE train_WT_idx003477 train +d-chiro-inositol N=C(O)NCCC(=O)O MAGAEWKSLEECLEKHLPLPDLQEVKRVLYGKELRKLDLPREAFEAASREDFELQGYAFEAAEEQLRRPRIVHVGLVQNRIPLPANAPVAEQVSALHRRIKAIVEVAAMCGVNIICFQEAWTMPFAFCTREKLPWTEFAESAEDGPTTRFCQKLAKNHDMVVVSPILERDSEHGDVLWNTAVVISNSGAVLGKTRKNHIPRVGDFNESTYYMEGNLGHPVFQTQFGRIAVNICYGRHHPLNWLMYSINGAEIIFNPSATIGALSESLWPIEARNAAIANHCFTCAINRVGTEHFPNEFTSGDGKKAHQDFGYFYGSSYVAAPDSSRTPGLSRSRDGLLVAKLDLNLCQQVNDVWNFKMTGRYEMYARELAEAVKSNYSPTIVKE train_WT_idx003478 train +2-oxoglutarate N=C(O)NC(=N)O MDAMVETNRHFIDADPYPWPYNGALRPDNTALIIIDMQTDFCGKGGYVDHMGYDLSLVQAPIEPIKRVLAAMRAKGYHIIHTREGHRPDLADLPANKRWRSQRIGAGIGDPGPCGRILTRGEPGWDIIPELYPIEGETIIDKPGKGSFCATDLELVLNQKRIENIILTGITTDVCVSTTMREANDRGYECLLLEDCCGATDYGNHLAAIKMVKMQGGVFGSVSNSAALVEALP train_WT_idx003479 train +l-ascorbate CSCC[C@H](N=CO)C(O)=N[C@@H](C)C(O)=N[C@@H](CO)C(=O)O MAVCNCFLQAPPLSRILLPVLSRRATTLSAGYGRLKSTVTFCSTVNRTSPLTSSVRAEVKRVSRKDDKVASATDVQFETPLKIVEYPDPILRAKNKRIDIFDENLKNLVDAMFDVMYKTDGIGLSAPQVGLNVQLMVFNPAGEPGEGKEIVLVNPKIKKYSDKLVPFDEGCLSFPGIYAEVVRPQSVKIDARDITGERFSISLSRLPARIFQHEYDHLEGVLFFDRMTDQVLDSIREELEALEKKYEEKTGLPSPERVEARQKRKAGVGFGKR train_WT_idx003481 train +2-oxoglutarate CCCCC/C=C\C/C=C\CCCCCCCC(O)=NCCO MGKYQVMKRASEVDLSTVKYKAETMKAPHLTGLSFKLFVNLLEAPLIGSLIVDYLKKDNGMTKIFRNTVIPEEPMFRPEFPSQEPEHDVVIVGEDESPIDRLETALKCLPQYDPSRSLHADPVSSFRYWKIRDYAYAYRSKLTTPLQVAKRIISIIEEFGYDKPPTPFLIRFDANEVIKQAEASTRRFEQGNPISVLDGIFVTIKDDIDCLPHPTNGGTTWLHEDRSVEKDSAVVSKLRSCGAILLGKANMHELGMGTTGNNSNYGTTRNPHDPKRYTGGSSSGSAAIVAAGLCSAALGTDGGGSVRIPSALCGITGLKTTYGRTDMTGSLCEGGTVEIIGPLASSLEDAFLVYAAILGSSSADRYNLKPSPPCFPKLLSHNGSNAIGSLRLGKYTKWFNDVSSSDISDKCEDILKLLSNNHGCKVVEIVVPELEEMRAAHVISIGSPTLSSLTPYCEAGKNSKLSYDTRTSFAIFRSFSASDYIAAQCLRRRLMEYHLNIFKDVDVIVTPTTGMTAPVIPPDALKNGETNIQVTTDLMRFVLAANLLGFPAISVPVGYDKEGLPIGLQIMGRPWAEATVLGLAAAVEELAPVTKKPAIFYDILNTN train_WT_idx003482 train +2-oxoglutarate CCCCCCCCCCCC(O)=NCCO MGKYQVMKRASEVDLSTVKYKAETMKAPHLTGLSFKLFVNLLEAPLIGSLIVDYLKKDNGMTKIFRNTVIPEEPMFRPEFPSQEPEHDVVIVGEDESPIDRLETALKCLPQYDPSRSLHADPVSSFRYWKIRDYAYAYRSKLTTPLQVAKRIISIIEEFGYDKPPTPFLIRFDANEVIKQAEASTRRFEQGNPISVLDGIFVTIKDDIDCLPHPTNGGTTWLHEDRSVEKDSAVVSKLRSCGAILLGKANMHELGMGTTGNNSNYGTTRNPHDPKRYTGGSSSGSAAIVAAGLCSAALGTDGGGSVRIPSALCGITGLKTTYGRTDMTGSLCEGGTVEIIGPLASSLEDAFLVYAAILGSSSADRYNLKPSPPCFPKLLSHNGSNAIGSLRLGKYTKWFNDVSSSDISDKCEDILKLLSNNHGCKVVEIVVPELEEMRAAHVISIGSPTLSSLTPYCEAGKNSKLSYDTRTSFAIFRSFSASDYIAAQCLRRRLMEYHLNIFKDVDVIVTPTTGMTAPVIPPDALKNGETNIQVTTDLMRFVLAANLLGFPAISVPVGYDKEGLPIGLQIMGRPWAEATVLGLAAAVEELAPVTKKPAIFYDILNTN train_WT_idx003483 train +codeine Oc1nc(O)nc(O)n1 MYHIDVFRIPCHSPGDTSGLEDLIETGRVAPADIVAVMGKTEGNGCVNDYTREYATAMLAACLGRHLQLPPHEVEKRVAFVMSGGTEGVLSPHHTVFARRPAIDAHRPAGKRLTLGIAFTRDFLPEEIGRHAQITETAGAVKRAMRDAGIASIDDLHFVQVKCPLLTPAKIASARSRGCAPVTTDTYESMGYSRGASALGIALATEEVPSSMLVDESVLNDWSLSSSLASASAGIELEHNVVIAIGMSEQATSELVIAHGVMSDAIDAASVRRTIESLGIRSDDEMDRIVNVFAKAEASPDGVVRGMRHTMLSDSDINSTRHARAVTGAAIASVVGHGMVYVSGGAEHQGPAGGGPFAVIARA train_WT_idx003484 train +nadh Oc1nc(O)nc(O)n1 MRTTSVGVFKIVTKGPGDVSGLMAMIGSGAIDPKSILAVLGKTEGNGGVNDFTREYAVAALCTALAPQLGLSPEEVEQRIAFVMSGGTEGVLSPHITVFTRREVERRPAGLSGKRLSIGMAHTRDFLPEELGRAAQIAETAAAVKAAMADAGIADPADVHFVQIKCPLLTSDRVEAASARGNKTATTSAYGSMAYSRGASALGVAVALGETGSDISDGDVLRRYDLFSKVASTSAGIELMHNVVIVLGNSAASASEFEIGHAVMNDAIDAAAVTSALKCVGLGVAPQAEAGRELVNIFAKAEASPDGSVRGFRHTMLEDTDISSTRHARAAVGGLIAGLAGTGAVYVSGGAEHQGPAGGGPVAVIARLSD train_WT_idx003485 train +nadh Oc1nc(O)nc(O)n1 MPSLRAHVFRVPADGPDDVAGVEALFASGLQANNIVAVLGKTEGNGCVNDFTRGYATRSFETLFSRYGVDGVSIIMSGGTEGALSPHWTVFARETVETPGERALAIGVSRTPALSPEHLGRREQILLVAEGVKSAMRDAGIDDPADAHFVQIKCPLLTSRRIAEAEAAGRTVATHDTLKSMGLSRGASALGVAVALGEIDATSINDADICTRFDLFSRCASTSSGVELTDHEIIVLGMSAKWSGPLSIDHAVMRDAIDAHSVRKARERLPENSRLAAVLAKAEPDPSGEIDGRRHTMLDDSDIAGTRHARAFVGGVLAGIFGITDLYVSGGAEHQGPPGGGPVAIIVEKEQ train_WT_idx003486 train +nadh Oc1nc(O)nc(O)n1 MPIAKVHRIATASPDDVSGLAAAIATGAIAPAGILAIFGKTEGNGCVNDFSRGFAVQSLQMLLRGHMGAAADEVCLVMSGGTEGGMSPHFLVFERAEGNAPEAAPALAIGRAHTPDLPFEALGRMGQVRMVAQAVRRAMAAAGITDPEDVHFVQVKCPLLTAMRVKEAEARGATTATSDTLKSMGLSRGASALGIALALGEVAEDALSDAVICADYGLWSARASCSSGIELLGHEIVVLGMSEGWSGPLAIAHGVMADAIDVTPVKAALSALGAEAGEATIVLAKAEPSRSGRIRGKRHTMLDDSDISPTRHARAFVAGALAGVVGHTEIYVSGGGEHQGPDGGGPVAVIAARTMG train_WT_idx003487 train +nadh Oc1nc(O)nc(O)n1 MQKVEVFRIPTASPDDISGLATLIDSGKINPAEIVAILGKTEGNGCVNDFTRGFATQSLAMYLAEKLGISREEVVKKVAFIMSGGTEGVMTPHITVFVRKDVQEPAKPGKRLAVGVAFTRDFLPEELGRMEQVNEVARAVKEAMKDAQIDDPRDVHFVQIKCPLLTAERIEDAKRRGKDVVVNDTYKSMAYSRGASALGVALALGEISADKISNEAICHDWNLYSSVASTSAGVELLNDEIIVVGNSTNSASDLVIGHSVMKDAIDADAVRAALKDAGLKFDCCPPAEELAKIVNVLAKAEAASSGTVRGRRNTMLDDSDINHTRSARAVVNAVIASVVGDPMVYVSGGAEHQGPDGGGPIAVIARV train_WT_idx003488 train +nadh [Zn+2] MSFDLIIKNGTVILENEARVVDIAVKGGKIAAIGQDLGDAKEVMDASGLVVSPGMVDAHTHISEPGRSHWEGYETGTRAAAKGGITTMIEMPLNQLPATVDRASIELKFDAAKGKLTIDAAQLGGLVSYNIDRLHELDEVGVVGFKCFVATCGDRGIDNDFRDVNDWQFFKGAQKLGELGQPVLVHCENALICDELGEEAKREGRVTAHDYVASRPVFTEVEAIRRVLYLAKVAGCRLHVCHVSSPEGVEEVTRARQEGQDVTCESCPHYFVLDTDQFEEIGTLAKCSPPIRDLENQKGMWEKLFNGEIDCLVSDHSPCPPEMKAGNIMKAWGGIAGLQSCMDVMFDEAVQKRGMSLPMFGKLMATNAADIFGLQQKGRIAPGKDADFVFIQPNSSYVLTNDDLEYRHKVSPYVGRTIGARITKTILRGDVIYDIEQGFPVAPKGQFILKHQQ train_WT_idx003490 train +fad C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12 MMKGWMKCGLAGAVVLMASFWGGSVRAAGMSLTQVSGPVYVVEDNYYVQENSMVYFGAKGVTVVGATWTPDTARELHKLIKRVSRKPVLEVINTNYHTDRAGGNAYWKSIGAKVVSTRQTRDLMKSDWAEIVAFTRKGLPEYPDLPLVLPNVVHDGDFTLQEGKVRAFYAGPAHTPDGIFVYFPDEQVLYGNCILKEKLGNLSFADVKAYPQTLERLKAMKLPIKTVIGGHDSPLHGPELIDHYEALIKAAPQS train_WT_idx003493 train +fad C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12 MMKGWMKCGLAGAVVLMASFWGGSVRAAGMSLTQVSGPVYVVEDNYYVQENSMVYFGAKGVTVVGATWTPDTARELHKLIKRVSRKPVLEVINTNYHTDRAGGNAYWKSIGAKVVSTRQTRDLMKSDWAEIVAFTRKGLPEYPDLPLVLPNVVHDGDFTLQEGKVRAFYAGPAHTPDGIFVYFPDEQVLYGNCILKEKLGNLSFADVKAYPQTLERLKAMKLPIKTVIGGHDSPLHGPELIDHYEALIKAAPQS train_WT_idx003494 train +nitric oxide O=C(O)C1=C(/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MRSTLLAFALAVALPAAHTSAAEVPLPQLRAYTVDASWLQPMAPLQIADHTWQIGTEDLTALLVQTPDGAVLLDGGMPQMASHLLDNMKARGVTPRDLRLILLSHAHADHAGPVAELKRRTGAKVAANAESAVLLARGGSDDLHFGDGITYPPANADRIVMDGEVITVGGIVFTAHFMAGHTPGSTAWTWTDTRNGKPVRIAYADSLSAPGYQLQGNPRYPHLIEDYRRSFATVRALPCDVLLTPHPGASNWDYAAGARAGAKALTCKAYADAAEQKFDGQLAKETAGAR train_WT_idx003495 train +o2 CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)Cc3cccs3)[C@H]2SC1 MRSTLLAFALAVALPAAHTSAAEVPLPQLRAYTVDASWLQPMAPLQIADHTWQIGTEDLTALLVQTPDGAVLLDGGMPQMASHLLDNMKARGVTPRDLRLILLSHAHADHAGPVAELKRRTGAKVAANAESAVLLARGGSDDLHFGDGITYPPANADRIVMDGEVITVGGIVFTAHFMAGHTPGSTAWTWTDTRNGKPVRIAYADSLSAPGYQLQGNPRYPHLIEDYRRSFATVRALPCDVLLTPHPGASNWDYAAGARAGAKALTCKAYADAAEQKFDGQLAKETAGAR train_WT_idx003496 train +fad CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MRSTLLAFALAVALPAAHTSAAEVPLPQLRAYTVDASWLQPMAPLQIADHTWQIGTEDLTALLVQTPDGAVLLDGGMPQMASHLLDNMKARGVTPRDLRLILLSHAHADHAGPVAELKRRTGAKVAANAESAVLLARGGSDDLHFGDGITYPPANADRIVMDGEVITVGGIVFTAHFMAGHTPGSTAWTWTDTRNGKPVRIAYADSLSAPGYQLQGNPRYPHLIEDYRRSFATVRALPCDVLLTPHPGASNWDYAAGARAGAKALTCKAYADAAEQKFDGQLAKETAGAR train_WT_idx003498 train +nadh CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(=N)[nH]1 MMRKSLCCALLLGISCSALATPVSEKQLAEVVANTITPLMKAQSVPGMAVAVIYQGKPHYYTFGKADIAANKPVTPQTLFELGSISKTFTGVLGGDAIARGEISLDDAVTRYWPQLTGKQWQGIRMLDLATYTAGGLPLQVPDEVTDNASLLRFYQNWQPQWKPGTTRLYANASIGLFGALAVKPSGMPYEQAMTTRVLKPLKLDHTWINVPKAEEAHYAWGYRDGKAVRVSPGMLDAQAYGVKTNVQDMANWVMANMAPENVADASLKQGIALAQSRYWRIGSMYQGLGWEMLNWPVEANTVVEGSDSKVALAPLPVAEVNPPAPPVKASWVHKTGSTGGFGSYVAFIPEKQIGIVMLANTSYPNPARVEAAYHILEALQ train_WT_idx003499 train +o2 O=C([O-])C1=C(C[n+]2ccccc2)CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MMTQSIRRSMLTVMATLPLLFSSATLHAQANSVQQQLEALEKSSGGRLGVALINTADNSQILYRADERFAMCSTSKVMAAAAVLKQSESDKHLLNQRVEIKKSDLVNYNPIAEKHVNGTMTLAELGAAALQYSDNTAMNKLIAHLGGPDKVTAFARSLGDETFRLDRTEPTLNTAIPGDPRDTTTPLAMAQTLKNLTLGKALAETQRAQLVTWLKGNTTGSASIRAGLPKSWVVGDKTGSGDYGTTNDIAVIWPENHAPLVLVTYFTQPEQKAERRRDILAAAAKIVTHGF train_WT_idx003501 train +o2 C=CC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)/C(=N\O)c3csc(=N)[nH]3)[C@H]2SC1 MMTQSIRRSMLTVMATLPLLFSSATLHAQANSVQQQLEALEKSSGGRLGVALINTADNSQILYRADERFAMCSTSKVMAAAAVLKQSESDKHLLNQRVEIKKSDLVNYNPIAEKHVNGTMTLAELGAAALQYSDNTAMNKLIAHLGGPDKVTAFARSLGDETFRLDRTEPTLNTAIPGDPRDTTTPLAMAQTLKNLTLGKALAETQRAQLVTWLKGNTTGSASIRAGLPKSWVVGDKTGSGDYGTTNDIAVIWPENHAPLVLVTYFTQPEQKAERRRDILAAAAKIVTHGF train_WT_idx003502 train +o2 OC1=NCC1 MMTQSIRRSMLTVMATLPLLFSSATLHAQANSVQQQLEALEKSSGGRLGVALINTADNSQILYRADERFAMCSTSKVMAAAAVLKQSESDKHLLNQRVEIKKSDLVNYNPIAEKHVNGTMTLAELGAAALQYSDNTAMNKLIAHLGGPDKVTAFARSLGDETFRLDRTEPTLNTAIPGDPRDTTTPLAMAQTLKNLTLGKALAETQRAQLVTWLKGNTTGSASIRAGLPKSWVVGDKTGSGDYGTTNDIAVIWPENHAPLVLVTYFTQPEQKAERRRDILAAAAKIVTHGF train_WT_idx003504 train +nadh CC1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O MMTQSIRRSMLTVMATLPLLFSSATLHAQANSVQQQLEALEKSSGGRLGVALINTADNSQILYRADERFAMCSTSKVMAAAAVLKQSESDKHLLNQRVEIKKSDLVNYNPIAEKHVNGTMTLAELGAAALQYSDNTAMNKLIAHLGGPDKVTAFARSLGDETFRLDRTEPTLNTAIPGDPRDTTTPLAMAQTLKNLTLGKALAETQRAQLVTWLKGNTTGSASIRAGLPKSWVVGDKTGSGDYGTTNDIAVIWPENHAPLVLVTYFTQPEQKAERRRDILAAAAKIVTHGF train_WT_idx003505 train +(1s,4r)-1-hydroxy-2-oxolimonene CO[C@@]1(N=C(O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@@H]21 MRSTLLAFALAVALPAAHTSAAEVPLPQLRAYTVDASWLQPMAPLQIADHTWQIGTEDLTALLVQTPDGAVLLDGGMPQMASHLLDNMKARGVTPRDLRLILLSHAHADHAGPVAELKRRTGAKVAANAESAVLLARGGSDDLHFGDGITYPPANADRIVMDGEVITVGGIVFTAHFMAGHTPGSTAWTWTDTRNGKPVRIAYADSLSAPGYQLQGNPRYPHLIEDYRRSFATVRALPCDVLLTPHPGASNWDYAAGARAGAKALTCKAYADAAEQKFDGQLAKETAGAR train_WT_idx003506 train +pentachlorophenol N[C@@H](C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1 MRSTLLAFALAVALPAAHTSAAEVPLPQLRAYTVDASWLQPMAPLQIADHTWQIGTEDLTALLVQTPDGAVLLDGGMPQMASHLLDNMKARGVTPRDLRLILLSHAHADHAGPVAELKRRTGAKVAANAESAVLLARGGSDDLHFGDGITYPPANADRIVMDGEVITVGGIVFTAHFMAGHTPGSTAWTWTDTRNGKPVRIAYADSLSAPGYQLQGNPRYPHLIEDYRRSFATVRALPCDVLLTPHPGASNWDYAAGARAGAKALTCKAYADAAEQKFDGQLAKETAGAR train_WT_idx003508 train +fad C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12 MRSTLLAFALAVALPAAHTSAAEVPLPQLRAYTVDASWLQPMAPLQIADHTWQIGTEDLTALLVQTPDGAVLLDGGMPQMASHLLDNMKARGVTPRDLRLILLSHAHADHAGPVAELKRRTGAKVAANAESAVLLARGGSDDLHFGDGITYPPANADRIVMDGEVITVGGIVFTAHFMAGHTPGSTAWTWTDTRNGKPVRIAYADSLSAPGYQLQGNPRYPHLIEDYRRSFATVRALPCDVLLTPHPGASNWDYAAGARAGAKALTCKAYADAAEQKFDGQLAKETAGAR train_WT_idx003509 train +riboflavin-5-phosphate C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12 MRSTLLAFALAVALPAAHTSAAEVPLPQLRAYTVDASWLQPMAPLQIADHTWQIGTEDLTALLVQTPDGAVLLDGGMPQMASHLLDNMKARGVTPRDLRLILLSHAHADHAGPVAELKRRTGAKVAANAESAVLLARGGSDDLHFGDGITYPPANADRIVMDGEVITVGGIVFTAHFMAGHTPGSTAWTWTDTRNGKPVRIAYADSLSAPGYQLQGNPRYPHLIEDYRRSFATVRALPCDVLLTPHPGASNWDYAAGARAGAKALTCKAYADAAEQKFDGQLAKETAGAR train_WT_idx003510 train +nadph CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)Cc3cccs3)[C@H]2SC1 MKKLIFLIVIALVLSACNSNSSHAKELNDLEKKYNAHIGVYALDTKSGKEVKFNSDKRFAYASTSKAINSAILLEQVPYNKLNKKVHINKDDIVAYSPILEKYVGKDITLKALIEASMTYSDNTANNKIIKEIGGIKKVKQRLKELGDKVTNPVRYEIELNYYSPKSKKDTSTPAAFGKTLNKLIANGKLSKENKKFLLDLMLNNKSGDTLIKDGVPKDYKVADKSGQAITYASRNDVAFVYPKGQSEPIVLVIFTNKDNKSDKPNDKLISETAKSVMKEF train_WT_idx003513 train +nadph Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)[C@H](O)c3ccccc3)[C@H]2SC1 MKKLIFLIVIALVLSACNSNSSHAKELNDLEKKYNAHIGVYALDTKSGKEVKFNSDKRFAYASTSKAINSAILLEQVPYNKLNKKVHINKDDIVAYSPILEKYVGKDITLKALIEASMTYSDNTANNKIIKEIGGIKKVKQRLKELGDKVTNPVRYEIELNYYSPKSKKDTSTPAAFGKTLNKLIANGKLSKENKKFLLDLMLNNKSGDTLIKDGVPKDYKVADKSGQAITYASRNDVAFVYPKGQSEPIVLVIFTNKDNKSDKPNDKLISETAKSVMKEF train_WT_idx003514 train +nadph O=C(O)C1=C(/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MKKLIFLIVIALVLSACNSNSSHAKELNDLEKKYNAHIGVYALDTKSGKEVKFNSDKRFAYASTSKAINSAILLEQVPYNKLNKKVHINKDDIVAYSPILEKYVGKDITLKALIEASMTYSDNTANNKIIKEIGGIKKVKQRLKELGDKVTNPVRYEIELNYYSPKSKKDTSTPAAFGKTLNKLIANGKLSKENKKFLLDLMLNNKSGDTLIKDGVPKDYKVADKSGQAITYASRNDVAFVYPKGQSEPIVLVIFTNKDNKSDKPNDKLISETAKSVMKEF train_WT_idx003515 train +nadph CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O MKKLIFLIVIALVLSACNSNSSHAKELNDLEKKYNAHIGVYALDTKSGKEVKFNSDKRFAYASTSKAINSAILLEQVPYNKLNKKVHINKDDIVAYSPILEKYVGKDITLKALIEASMTYSDNTANNKIIKEIGGIKKVKQRLKELGDKVTNPVRYEIELNYYSPKSKKDTSTPAAFGKTLNKLIANGKLSKENKKFLLDLMLNNKSGDTLIKDGVPKDYKVADKSGQAITYASRNDVAFVYPKGQSEPIVLVIFTNKDNKSDKPNDKLISETAKSVMKEF train_WT_idx003516 train +ethylenethiourea CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(=N)[nH]1 MKKNTLLKVGLCVGLLGTIQFVSTISSVQASQKVEKTVIKNETGTISISQLNKNVWVHTELGSFNGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFQKRVTDVIITHAHADRIGGIKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQTVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYNILVGGCLVKSTSAKDLGNVADAYVNEWSTSIENVLKRYRNINAVVPGHGEVGDKGLLLHTLDLLK train_WT_idx003518 train +sulindac C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12 MKKNTLLKVGLCVGLLGTIQFVSTISSVQASQKVEKTVIKNETGTISISQLNKNVWVHTELGSFNGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFQKRVTDVIITHAHADRIGGIKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQTVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYNILVGGCLVKSTSAKDLGNVADAYVNEWSTSIENVLKRYRNINAVVPGHGEVGDKGLLLHTLDLLK train_WT_idx003519 train +4'-hydroxyacetophenone CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O MRFTLLAFALAVALPAAHASAAEAPLPQLRAYTVDASWLQPMAPLQVADHTWQIGTEDLTALLVQTAEGAVLLDGGMPQMAGHLLDNMKLRGVAPQDLRLILLSHAHADHAGPVAELKRRTGAHVAANAETAVLLARGGSNDLHFGDGITYPPASADRIIMDGEVVTVGGIAFTAHFMPGHTPGSTAWTWTDTRDGKPVRIAYADSLSAPGYQLKGNPRYPRLIEDYKRSFATVRALPCDLLLTPHPGASNWNYAAGSKASAEALTCNAYADAAEKKFDAQLARETAGTR train_WT_idx003520 train +4'-hydroxyacetophenone Cc1onc(-c2ccccc2)c1C(O)=N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O MMKGWIKCGLAGAVVLMASFWGGSVRAAGMSLTQVSGPVYVVEDNYYVQENSMVYFGAKGVTVVGATWTPDTARELHKLIKRVSSKPVLEVINNNYHTDRAGGNAYWKSIGAKVVSTRQTRELMKSDWAEIVAFTRKGLPEYPDLPLVLPNVVHDGDFTLQEGKLRAFYAGPAHTPDGIFVYFPDEQVLYGNCILKEKLGNLSFADVKAYPQTLERLKAMKLPIKTVVGGHDSPLHGPELIDHYEALIKAATHS train_WT_idx003523 train +4-hydroxypropiophenone CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)[C@H](N)c3ccccc3)[C@H]2SC1 MMKGWIKCGLAGAVVLMASFWGGSVRAAGMSLTQVSGPVYVVEDNYYVQENSMVYFGAKGVTVVGATWTPDTARELHKLIKRVSSKPVLEVINNNYHTDRAGGNAYWKSIGAKVVSTRQTRELMKSDWAEIVAFTRKGLPEYPDLPLVLPNVVHDGDFTLQEGKLRAFYAGPAHTPDGIFVYFPDEQVLYGNCILKEKLGNLSFADVKAYPQTLERLKAMKLPIKTVVGGHDSPLHGPELIDHYEALIKAATHS train_WT_idx003525 train +4-hydroxypropiophenone CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(=N)[nH]1 MMKGWIKCGLAGAVVLMASFWGGSVRAAGMSLTQVSGPVYVVEDNYYVQENSMVYFGAKGVTVVGATWTPDTARELHKLIKRVSSKPVLEVINNNYHTDRAGGNAYWKSIGAKVVSTRQTRELMKSDWAEIVAFTRKGLPEYPDLPLVLPNVVHDGDFTLQEGKLRAFYAGPAHTPDGIFVYFPDEQVLYGNCILKEKLGNLSFADVKAYPQTLERLKAMKLPIKTVVGGHDSPLHGPELIDHYEALIKAATHS train_WT_idx003526 train +4-hydroxypropiophenone C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12 MMKGWIKCGLAGAVVLMASFWGGSVRAAGMSLTQVSGPVYVVEDNYYVQENSMVYFGAKGVTVVGATWTPDTARELHKLIKRVSSKPVLEVINNNYHTDRAGGNAYWKSIGAKVVSTRQTRELMKSDWAEIVAFTRKGLPEYPDLPLVLPNVVHDGDFTLQEGKLRAFYAGPAHTPDGIFVYFPDEQVLYGNCILKEKLGNLSFADVKAYPQTLERLKAMKLPIKTVVGGHDSPLHGPELIDHYEALIKAATHS train_WT_idx003527 train +4-aminoacetophenone CC1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O MMKGWIKCGLAGAVVLMASFWGGSVRAAGMSLTQVSGPVYVVEDNYYVQENSMVYFGAKGVTVVGATWTPDTARELHKLIKRVSSKPVLEVINNNYHTDRAGGNAYWKSIGAKVVSTRQTRELMKSDWAEIVAFTRKGLPEYPDLPLVLPNVVHDGDFTLQEGKLRAFYAGPAHTPDGIFVYFPDEQVLYGNCILKEKLGNLSFADVKAYPQTLERLKAMKLPIKTVVGGHDSPLHGPELIDHYEALIKAATHS train_WT_idx003528 train +4-aminoacetophenone CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MRFTLLAFALAVALPAAHASAAEAPLPQLRAYTVDASWLQPMAPLQVADHTWQIGTEDLTALLVQTAEGAVLLDGGMPQMAGHLLDNMKLRGVAPQDLRLILLSHAHADHAGPVAELKRRTGAHVAANAETAVLLARGGSNDLHFGDGITYPPASADRIIMDGEVVTVGGIAFTAHFMPGHTPGSTAWTWTDTRDGKPVRIAYADSLSAPGYQLKGNPRYPRLIEDYKRSFATVRALPCDLLLTPHPGASNWNYAAGSKASAEALTCNAYADAAEKKFDAQLARETAGTR train_WT_idx003529 train +2-hydroxyacetophenone Cc1onc(-c2ccccc2)c1C(O)=N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O MRFTLLAFALAVALPAAHASAAEAPLPQLRAYTVDASWLQPMAPLQVADHTWQIGTEDLTALLVQTAEGAVLLDGGMPQMAGHLLDNMKLRGVAPQDLRLILLSHAHADHAGPVAELKRRTGAHVAANAETAVLLARGGSNDLHFGDGITYPPASADRIIMDGEVVTVGGIAFTAHFMPGHTPGSTAWTWTDTRDGKPVRIAYADSLSAPGYQLKGNPRYPRLIEDYKRSFATVRALPCDLLLTPHPGASNWNYAAGSKASAEALTCNAYADAAEKKFDAQLARETAGTR train_WT_idx003530 train +3-hydroxyacetophenone O=C([O-])C1=C(C[n+]2ccccc2)CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MRFTLLAFALAVALPAAHASAAEAPLPQLRAYTVDASWLQPMAPLQVADHTWQIGTEDLTALLVQTAEGAVLLDGGMPQMAGHLLDNMKLRGVAPQDLRLILLSHAHADHAGPVAELKRRTGAHVAANAETAVLLARGGSNDLHFGDGITYPPASADRIIMDGEVVTVGGIAFTAHFMPGHTPGSTAWTWTDTRDGKPVRIAYADSLSAPGYQLKGNPRYPRLIEDYKRSFATVRALPCDLLLTPHPGASNWNYAAGSKASAEALTCNAYADAAEKKFDAQLARETAGTR train_WT_idx003531 train +acetophenone CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)[C@H](N)c3ccccc3)[C@H]2SC1 MRFTLLAFALAVALPAAHASAAEAPLPQLRAYTVDASWLQPMAPLQVADHTWQIGTEDLTALLVQTAEGAVLLDGGMPQMAGHLLDNMKLRGVAPQDLRLILLSHAHADHAGPVAELKRRTGAHVAANAETAVLLARGGSNDLHFGDGITYPPASADRIIMDGEVVTVGGIAFTAHFMPGHTPGSTAWTWTDTRDGKPVRIAYADSLSAPGYQLKGNPRYPRLIEDYKRSFATVRALPCDLLLTPHPGASNWNYAAGSKASAEALTCNAYADAAEKKFDAQLARETAGTR train_WT_idx003532 train +propiophenone C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12 MRFTLLAFALAVALPAAHASAAEAPLPQLRAYTVDASWLQPMAPLQVADHTWQIGTEDLTALLVQTAEGAVLLDGGMPQMAGHLLDNMKLRGVAPQDLRLILLSHAHADHAGPVAELKRRTGAHVAANAETAVLLARGGSNDLHFGDGITYPPASADRIIMDGEVVTVGGIAFTAHFMPGHTPGSTAWTWTDTRDGKPVRIAYADSLSAPGYQLKGNPRYPRLIEDYKRSFATVRALPCDLLLTPHPGASNWNYAAGSKASAEALTCNAYADAAEKKFDAQLARETAGTR train_WT_idx003534 train +butyrophenone CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MKNTLLKLGVCVSLLGITPFVSTISSVQAERTVEHKVIKNETGTISISQLNKNVWVHTELGYFSGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFKKRVTDVIITHAHADRIGGMKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQSVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYQILAGGCLVKSASSKDLGNVADAYVNEWSTSIENVLKRYGNINLVVPGHGEVGDRGLLLHTLDLLK train_WT_idx003535 train +nadph Cc1onc(-c2ccccc2)c1C(O)=N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O MKNTLLKLGVCVSLLGITPFVSTISSVQAERTVEHKVIKNETGTISISQLNKNVWVHTELGYFSGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFKKRVTDVIITHAHADRIGGMKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQSVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYQILAGGCLVKSASSKDLGNVADAYVNEWSTSIENVLKRYGNINLVVPGHGEVGDRGLLLHTLDLLK train_WT_idx003536 train +nadph O=C(O)C1=C(/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MKNTLLKLGVCVSLLGITPFVSTISSVQAERTVEHKVIKNETGTISISQLNKNVWVHTELGYFSGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFKKRVTDVIITHAHADRIGGMKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQSVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYQILAGGCLVKSASSKDLGNVADAYVNEWSTSIENVLKRYGNINLVVPGHGEVGDRGLLLHTLDLLK train_WT_idx003537 train +nadph CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@H]12)c1ccco1 MKNTLLKLGVCVSLLGITPFVSTISSVQAERTVEHKVIKNETGTISISQLNKNVWVHTELGYFSGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFKKRVTDVIITHAHADRIGGMKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQSVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYQILAGGCLVKSASSKDLGNVADAYVNEWSTSIENVLKRYGNINLVVPGHGEVGDRGLLLHTLDLLK train_WT_idx003538 train +nadph CC1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O MKNTLLKLGVCVSLLGITPFVSTISSVQAERTVEHKVIKNETGTISISQLNKNVWVHTELGYFSGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFKKRVTDVIITHAHADRIGGMKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQSVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYQILAGGCLVKSASSKDLGNVADAYVNEWSTSIENVLKRYGNINLVVPGHGEVGDRGLLLHTLDLLK train_WT_idx003540 train +nadph O=C([O-])C1=C(C[n+]2ccccc2)CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MTKMNRCAALIAALILPTAHAAQQQDIDAVIQPLMKKYGVPGMAIAVSVDGKQQIYPYGVASKQTGKPITEQTLFEVGSLSKTFTATLAVYAQQQSKLSFKDPASHYLPDVRGSAFDGVSLLNLATHTSGLPLFVPDDVTNNAQLMAYYRAWQPKHPAGSYRVYSNLGIGMLGMIAAKSLDQPFIQAMEQGMLPALGMSHTYVQVPAAQMANYAQGYSKDDKPVRVNPGPLDAESYGIKSNARDLIRYLDANLQQVKVASVARRWPRRTSVITSAGAFTQDLMWENYPYPVKLSRLIEGNNAGMIMNGTPATAITPPQPELRAGWYNKTGSTGGFSTYAVFIPAKNIAVEMLANKWFPNDDRVEAAYHIIQALEKR train_WT_idx003541 train +nadph CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(=N)[nH]1 MTKMNRCAALIAALILPTAHAAQQQDIDAVIQPLMKKYGVPGMAIAVSVDGKQQIYPYGVASKQTGKPITEQTLFEVGSLSKTFTATLAVYAQQQSKLSFKDPASHYLPDVRGSAFDGVSLLNLATHTSGLPLFVPDDVTNNAQLMAYYRAWQPKHPAGSYRVYSNLGIGMLGMIAAKSLDQPFIQAMEQGMLPALGMSHTYVQVPAAQMANYAQGYSKDDKPVRVNPGPLDAESYGIKSNARDLIRYLDANLQQVKVASVARRWPRRTSVITSAGAFTQDLMWENYPYPVKLSRLIEGNNAGMIMNGTPATAITPPQPELRAGWYNKTGSTGGFSTYAVFIPAKNIAVEMLANKWFPNDDRVEAAYHIIQALEKR train_WT_idx003542 train +nadph CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@H]12)c1ccco1 MTKMNRCAALIAALILPTAHAAQQQDIDAVIQPLMKKYGVPGMAIAVSVDGKQQIYPYGVASKQTGKPITEQTLFEVGSLSKTFTATLAVYAQQQSKLSFKDPASHYLPDVRGSAFDGVSLLNLATHTSGLPLFVPDDVTNNAQLMAYYRAWQPKHPAGSYRVYSNLGIGMLGMIAAKSLDQPFIQAMEQGMLPALGMSHTYVQVPAAQMANYAQGYSKDDKPVRVNPGPLDAESYGIKSNARDLIRYLDANLQQVKVASVARRWPRRTSVITSAGAFTQDLMWENYPYPVKLSRLIEGNNAGMIMNGTPATAITPPQPELRAGWYNKTGSTGGFSTYAVFIPAKNIAVEMLANKWFPNDDRVEAAYHIIQALEKR train_WT_idx003543 train +2-pyrrole carboxaldehyde CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MTKMNRCAALIAALILPTAHAAQQQDIDAVIQPLMKKYGVPGMAIAVSVDGKQQIYPYGVASKQTGKPITEQTLFEVGSLSKTFTATLAVYAQQQSKLSFKDPASHYLPDVRGSAFDGVSLLNLATHTSGLPLFVPDDVTNNAQLMAYYRAWQPKHPAGSYRVYSNLGIGMLGMIAAKSLDQPFIQAMEQGMLPALGMSHTYVQVPAAQMANYAQGYSKDDKPVRVNPGPLDAESYGIKSNARDLIRYLDANLQQVKVASVARRWPRRTSVITSAGAFTQDLMWENYPYPVKLSRLIEGNNAGMIMNGTPATAITPPQPELRAGWYNKTGSTGGFSTYAVFIPAKNIAVEMLANKWFPNDDRVEAAYHIIQALEKR train_WT_idx003544 train +acetylcyclohexane CO[C@@]1(N=C(O)C(C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21 MTKMNRCAALIAALILPTAHAAQQQDIDAVIQPLMKKYGVPGMAIAVSVDGKQQIYPYGVASKQTGKPITEQTLFEVGSLSKTFTATLAVYAQQQSKLSFKDPASHYLPDVRGSAFDGVSLLNLATHTSGLPLFVPDDVTNNAQLMAYYRAWQPKHPAGSYRVYSNLGIGMLGMIAAKSLDQPFIQAMEQGMLPALGMSHTYVQVPAAQMANYAQGYSKDDKPVRVNPGPLDAESYGIKSNARDLIRYLDANLQQVKVASVARRWPRRTSVITSAGAFTQDLMWENYPYPVKLSRLIEGNNAGMIMNGTPATAITPPQPELRAGWYNKTGSTGGFSTYAVFIPAKNIAVEMLANKWFPNDDRVEAAYHIIQALEKR train_WT_idx003545 train +2,4-pentanedione CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MQRRHFLQKTLLALPIIFSGNLLTGCKTNLSDDYLPDDKITNNPNLLQNKLKEILPIWENKFNAKIGMTIIADNGELSSHRGNEYFPVNSTIKAFIASHILLLVDKEKLDLNEKIIIKESDLIEYSPVCKKYFDENKPISISELCEATITLSDNGSANILLDKIGGLTAFNQFLKEIGADMVLANNEPLLNRSHYGETSDTAKPIPYTKSLKALIVGNILSNQSKEQLITWLINDKVADNLLRKYLPKNWRIGDKTGTGSESKNIIAVIWNENNKPYFISLFITQPHDGKSLDFKNQKDEIMAQIGKEIYPFL train_WT_idx003547 train +4-methylacetophenone N[C@@H](C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1 MQRRHFLQKTLLALPIIFSGNLLTGCKTNLSDDYLPDDKITNNPNLLQNKLKEILPIWENKFNAKIGMTIIADNGELSSHRGNEYFPVNSTIKAFIASHILLLVDKEKLDLNEKIIIKESDLIEYSPVCKKYFDENKPISISELCEATITLSDNGSANILLDKIGGLTAFNQFLKEIGADMVLANNEPLLNRSHYGETSDTAKPIPYTKSLKALIVGNILSNQSKEQLITWLINDKVADNLLRKYLPKNWRIGDKTGTGSESKNIIAVIWNENNKPYFISLFITQPHDGKSLDFKNQKDEIMAQIGKEIYPFL train_WT_idx003548 train +4-fluoroacetophenone O=C([O-])C1=C(C[n+]2ccccc2)CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MQRRHFLQKTLLALPIIFSGNLLTGCKTNLSDDYLPDDKITNNPNLLQNKLKEILPIWENKFNAKIGMTIIADNGELSSHRGNEYFPVNSTIKAFIASHILLLVDKEKLDLNEKIIIKESDLIEYSPVCKKYFDENKPISISELCEATITLSDNGSANILLDKIGGLTAFNQFLKEIGADMVLANNEPLLNRSHYGETSDTAKPIPYTKSLKALIVGNILSNQSKEQLITWLINDKVADNLLRKYLPKNWRIGDKTGTGSESKNIIAVIWNENNKPYFISLFITQPHDGKSLDFKNQKDEIMAQIGKEIYPFL train_WT_idx003549 train +4-hydroxy-3-methylacetophenone CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)CCC[C@@H](N)C(=O)O)[C@H]2SC1 MQRRHFLQKTLLALPIIFSGNLLTGCKTNLSDDYLPDDKITNNPNLLQNKLKEILPIWENKFNAKIGMTIIADNGELSSHRGNEYFPVNSTIKAFIASHILLLVDKEKLDLNEKIIIKESDLIEYSPVCKKYFDENKPISISELCEATITLSDNGSANILLDKIGGLTAFNQFLKEIGADMVLANNEPLLNRSHYGETSDTAKPIPYTKSLKALIVGNILSNQSKEQLITWLINDKVADNLLRKYLPKNWRIGDKTGTGSESKNIIAVIWNENNKPYFISLFITQPHDGKSLDFKNQKDEIMAQIGKEIYPFL train_WT_idx003550 train +nadph CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)Cc3cccs3)[C@H]2SC1 MQRRHFLQKTLLALPIIFSGNLLTGCKTNLSDDYLPDDKITNNPNLLQNKLKEILPIWENKFNAKIGMTIIADNGELSSHRGNEYFPVNSTIKAFIASHILLLVDKEKLDLNEKIIIKESDLIEYSPVCKKYFDENKPISISELCEATITLSDNGSANILLDKIGGLTAFNQFLKEIGADMVLANNEPLLNRSHYGETSDTAKPIPYTKSLKALIVGNILSNQSKEQLITWLINDKVADNLLRKYLPKNWRIGDKTGTGSESKNIIAVIWNENNKPYFISLFITQPHDGKSLDFKNQKDEIMAQIGKEIYPFL train_WT_idx003551 train +fad CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@H]12)c1ccco1 MQRRHFLQKTLLALPIIFSGNLLTGCKTNLSDDYLPDDKITNNPNLLQNKLKEILPIWENKFNAKIGMTIIADNGELSSHRGNEYFPVNSTIKAFIASHILLLVDKEKLDLNEKIIIKESDLIEYSPVCKKYFDENKPISISELCEATITLSDNGSANILLDKIGGLTAFNQFLKEIGADMVLANNEPLLNRSHYGETSDTAKPIPYTKSLKALIVGNILSNQSKEQLITWLINDKVADNLLRKYLPKNWRIGDKTGTGSESKNIIAVIWNENNKPYFISLFITQPHDGKSLDFKNQKDEIMAQIGKEIYPFL train_WT_idx003552 train +l-kynurenine CC1(C)S[C@@H]2[C@H](N=CN3CCCCCC3)C(=O)N2[C@H]1C(=O)O MQRRHFLQKTLLALPIIFSGNLLTGCKTNLSDDYLPDDKITNNPNLLQNKLKEILPIWENKFNAKIGMTIIADNGELSSHRGNEYFPVNSTIKAFIASHILLLVDKEKLDLNEKIIIKESDLIEYSPVCKKYFDENKPISISELCEATITLSDNGSANILLDKIGGLTAFNQFLKEIGADMVLANNEPLLNRSHYGETSDTAKPIPYTKSLKALIVGNILSNQSKEQLITWLINDKVADNLLRKYLPKNWRIGDKTGTGSESKNIIAVIWNENNKPYFISLFITQPHDGKSLDFKNQKDEIMAQIGKEIYPFL train_WT_idx003553 train +l-kynurenine O=C(O)C1=C(/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MQRRHFLQKTLLALPIIFSGNLLTGCKTNLSDDYLPDDKITNNPNLLQNKLKEILPIWENKFNAKIGMTIIADNGELSSHRGNEYFPVNSTIKAFIASHILLLVDKEKLDLNEKIIIKESDLIEYSPVCKKYFDENKPISISELCEATITLSDNGSANILLDKIGGLTAFNQFLKEIGADMVLANNEPLLNRSHYGETSDTAKPIPYTKSLKALIVGNILSNQSKEQLITWLINDKVADNLLRKYLPKNWRIGDKTGTGSESKNIIAVIWNENNKPYFISLFITQPHDGKSLDFKNQKDEIMAQIGKEIYPFL train_WT_idx003554 train +l-kynurenine CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MMQRRHFLQKTLLALPIIFSGNLLTGCKTNLSDDYLPDDKITNNPNLLQNKLKEILPIWENKFNAKIGMTIIADNGELSSHRGNEYFPVNSTIKAFIASHILLLVDKEKLDLNEKIIIKESDLIEYSPVCKKYFDENKPISISELCEATITLSDNGSANILLDKIGGLTAFNQFLKEIGADMVLANNEPLLNRSHYGETSDTAKPIPYTKSLKALIVGNILSNQSKEQLITWLINDKVADNLLRKYLPKNWRIGDKTGTGSESKNIIAVIWNENNKPYFISLFITQPHDGKSLGFKNQKDEIMAQIGKEIYPFL train_WT_idx003556 train +l-kynurenine N[C@@H](C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1 MMQRRHFLQKTLLALPIIFSGNLLTGCKTNLSDDYLPDDKITNNPNLLQNKLKEILPIWENKFNAKIGMTIIADNGELSSHRGNEYFPVNSTIKAFIASHILLLVDKEKLDLNEKIIIKESDLIEYSPVCKKYFDENKPISISELCEATITLSDNGSANILLDKIGGLTAFNQFLKEIGADMVLANNEPLLNRSHYGETSDTAKPIPYTKSLKALIVGNILSNQSKEQLITWLINDKVADNLLRKYLPKNWRIGDKTGTGSESKNIIAVIWNENNKPYFISLFITQPHDGKSLGFKNQKDEIMAQIGKEIYPFL train_WT_idx003557 train +nadph CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@H]12)c1ccco1 MMQRRHFLQKTLLALPIIFSGNLLTGCKTNLSDDYLPDDKITNNPNLLQNKLKEILPIWENKFNAKIGMTIIADNGELSSHRGNEYFPVNSTIKAFIASHILLLVDKEKLDLNEKIIIKESDLIEYSPVCKKYFDENKPISISELCEATITLSDNGSANILLDKIGGLTAFNQFLKEIGADMVLANNEPLLNRSHYGETSDTAKPIPYTKSLKALIVGNILSNQSKEQLITWLINDKVADNLLRKYLPKNWRIGDKTGTGSESKNIIAVIWNENNKPYFISLFITQPHDGKSLGFKNQKDEIMAQIGKEIYPFL train_WT_idx003558 train +nadph O=C(O)C1=C(/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MMQRRHFLQKTLLALPIIFSGNLLTGCKTNLSDDYLPDDKITNNPNLLQNKLKEILPIWENKFNAKIGMTIIADNGELSSHRGNEYFPVNSTIKAFIASHILLLVDKEKLDLNEKIIIKESDLIEYSPVCKKYFDENKPISISELCEATITLSDNGSANILLDKIGGLTAFNQFLKEIGADMVLANNEPLLNRSHYGETSDTAKPIPYTKSLKALIVGNILSNQSKEQLITWLINDKVADNLLRKYLPKNWRIGDKTGTGSESKNIIAVIWNENNKPYFISLFITQPHDGKSLGFKNQKDEIMAQIGKEIYPFL train_WT_idx003560 train +phenylacetone CCN1CCN(C(O)=N[C@@H](C(O)=N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O MMQRRHFLQKTLLALPIIFSGNLLTGCKTNLSDDYLPDDKITNNPNLLQNKLKEILPIWENKFNAKIGMTIIADNGELSSHRGNEYFPVNSTIKAFIASHILLLVDKEKLDLNEKIIIKESDLIEYSPVCKKYFDENKPISISELCEATITLSDNGSANILLDKIGGLTAFNQFLKEIGADMVLANNEPLLNRSHYGETSDTAKPIPYTKSLKALIVGNILSNQSKEQLITWLINDKVADNLLRKYLPKNWRIGDKTGTGSESKNIIAVIWNENNKPYFISLFITQPHDGKSLGFKNQKDEIMAQIGKEIYPFL train_WT_idx003561 train +coumarin CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O QPANAKANIQQQLSELEKNSGGRLGVALIDTADNSQILYRGDERFPMCSTSKVMAVSALLKQSETDKNLLAKRMEIKQSDLVNYNPIAEKHLDTGMTLAEFSAATIQYSDNTAMNKILEHLGGPAKVTEFARTIGDKTFRLDRTEPTLNTAIPGDKRDTTSPQAMAISLQNLTLGKALAEPQRAQLVEWMKGNTTGGASIRAGLPTTWVVGDKTGSGDYGTTNDIAVIWPANHAPLVLVTYFTQPQQNAEARKDVLAAAAKIVTAGL train_WT_idx003562 train +coumarin CC1(C)S[C@@H]2[C@H](N=C(O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O QPANAKANIQQQLSELEKNSGGRLGVALIDTADNSQILYRGDERFPMCSTSKVMAVSALLKQSETDKNLLAKRMEIKQSDLVNYNPIAEKHLDTGMTLAEFSAATIQYSDNTAMNKILEHLGGPAKVTEFARTIGDKTFRLDRTEPTLNTAIPGDKRDTTSPQAMAISLQNLTLGKALAEPQRAQLVEWMKGNTTGGASIRAGLPTTWVVGDKTGSGDYGTTNDIAVIWPANHAPLVLVTYFTQPQQNAEARKDVLAAAAKIVTAGL train_WT_idx003563 train +coumarin CC1(C)S[C@@H]2[C@H](N=C([O-])[C@H](N=C(O)N3CCN(S(C)(=O)=O)C3=O)c3ccccc3)C(=O)N2[C@H]1C(=O)O.[Na+] QPANAKANIQQQLSELEKNSGGRLGVALIDTADNSQILYRGDERFPMCSTSKVMAVSALLKQSETDKNLLAKRMEIKQSDLVNYNPIAEKHLDTGMTLAEFSAATIQYSDNTAMNKILEHLGGPAKVTEFARTIGDKTFRLDRTEPTLNTAIPGDKRDTTSPQAMAISLQNLTLGKALAEPQRAQLVEWMKGNTTGGASIRAGLPTTWVVGDKTGSGDYGTTNDIAVIWPANHAPLVLVTYFTQPQQNAEARKDVLAAAAKIVTAGL train_WT_idx003564 train +coumarin Cc1onc(-c2ccccc2)c1C(O)=N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O QPANAKANIQQQLSELEKNSGGRLGVALIDTADNSQILYRGDERFPMCSTSKVMAVSALLKQSETDKNLLAKRMEIKQSDLVNYNPIAEKHLDTGMTLAEFSAATIQYSDNTAMNKILEHLGGPAKVTEFARTIGDKTFRLDRTEPTLNTAIPGDKRDTTSPQAMAISLQNLTLGKALAEPQRAQLVEWMKGNTTGGASIRAGLPTTWVVGDKTGSGDYGTTNDIAVIWPANHAPLVLVTYFTQPQQNAEARKDVLAAAAKIVTAGL train_WT_idx003565 train +7-ethoxycoumarin CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)Cc3cccs3)[C@H]2SC1 QPANAKANIQQQLSELEKNSGGRLGVALIDTADNSQILYRGDERFPMCSTSKVMAVSALLKQSETDKNLLAKRMEIKQSDLVNYNPIAEKHLDTGMTLAEFSAATIQYSDNTAMNKILEHLGGPAKVTEFARTIGDKTFRLDRTEPTLNTAIPGDKRDTTSPQAMAISLQNLTLGKALAEPQRAQLVEWMKGNTTGGASIRAGLPTTWVVGDKTGSGDYGTTNDIAVIWPANHAPLVLVTYFTQPQQNAEARKDVLAAAAKIVTAGL train_WT_idx003566 train +(-)-camphor CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c(=O)[nH]n3C)CS[C@H]12)c1csc(=N)[nH]1 QPANAKANIQQQLSELEKNSGGRLGVALIDTADNSQILYRGDERFPMCSTSKVMAVSALLKQSETDKNLLAKRMEIKQSDLVNYNPIAEKHLDTGMTLAEFSAATIQYSDNTAMNKILEHLGGPAKVTEFARTIGDKTFRLDRTEPTLNTAIPGDKRDTTSPQAMAISLQNLTLGKALAEPQRAQLVEWMKGNTTGGASIRAGLPTTWVVGDKTGSGDYGTTNDIAVIWPANHAPLVLVTYFTQPQQNAEARKDVLAAAAKIVTAGL train_WT_idx003569 train +melatonin CCN1CCN(C(O)=N[C@@H](C(O)=N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O QPANAKANIQQQLSELEKNSGGRLGVALIDTADNSQILYRGDERFPMCSTSKVMAVSALLKQSETDKNLLAKRMEIKQSDLVNYNPIAEKHLDTGMTLAEFSAATIQYSDNTAMNKILEHLGGPAKVTEFARTIGDKTFRLDRTEPTLNTAIPGDKRDTTSPQAMAISLQNLTLGKALAEPQRAQLVEWMKGNTTGGASIRAGLPTTWVVGDKTGSGDYGTTNDIAVIWPANHAPLVLVTYFTQPQQNAEARKDVLAAAAKIVTAGL train_WT_idx003570 train +7-ethoxyresorufin C[C@H]1[C@H](N=C(O)/C(=N\OC(C)(C)C(=O)O)c2csc(=N)[nH]2)C(=O)N1S(=O)(=O)O QPANAKANIQQQLSELEKNSGGRLGVALIDTADNSQILYRGDERFPMCSTSKVMAVSALLKQSETDKNLLAKRMEIKQSDLVNYNPIAEKHLDTGMTLAEFSAATIQYSDNTAMNKILEHLGGPAKVTEFARTIGDKTFRLDRTEPTLNTAIPGDKRDTTSPQAMAISLQNLTLGKALAEPQRAQLVEWMKGNTTGGASIRAGLPTTWVVGDKTGSGDYGTTNDIAVIWPANHAPLVLVTYFTQPQQNAEARKDVLAAAAKIVTAGL train_WT_idx003572 train +7-ethoxy-4-trifluoromethylcoumarin CO[C@@]1(N=C(O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@@H]21 QPANAKANIQQQLSELEKNSGGRLGVALIDTADNSQILYRGDERFPMCSTSKVMAVSALLKQSETDKNLLAKRMEIKQSDLVNYNPIAEKHLDTGMTLAEFSAATIQYSDNTAMNKILEHLGGPAKVTEFARTIGDKTFRLDRTEPTLNTAIPGDKRDTTSPQAMAISLQNLTLGKALAEPQRAQLVEWMKGNTTGGASIRAGLPTTWVVGDKTGSGDYGTTNDIAVIWPANHAPLVLVTYFTQPQQNAEARKDVLAAAAKIVTAGL train_WT_idx003573 train +4-chloroindole CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O QPANAKANIQQQLSELEKNSGGRLGVALIDTADNSQILYRGDERFPMCSTSKVMAVSALLKQSETDKNLLAKRMEIKQSDLVNYNPIAEKHLDTGMTLAEFSAATIQYSDNTAMNKILEHLGGPAKVTEFARTIGDKTFRLDRTEPTLNTAIPGDKRDTTSPQAMAISLQNLTLGKALAEPQRAQLVEWMKGNTTGGASIRAGLPTTWVVGDKTGSGDYGTTNDIAVIWPANHAPLVLVTYFTQPQQNAEARKDVLAAAAKIVTAGL train_WT_idx003574 train +benzo[a]pyrene-7,8-diol CO[C@@]1(N=C([O-])C(C(=O)O)c2ccc([O-])cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21.[Na+].[Na+] QPANAKANIQQQLSELEKNSGGRLGVALIDTADNSQILYRGDERFPMCSTSKVMAVSALLKQSETDKNLLAKRMEIKQSDLVNYNPIAEKHLDTGMTLAEFSAATIQYSDNTAMNKILEHLGGPAKVTEFARTIGDKTFRLDRTEPTLNTAIPGDKRDTTSPQAMAISLQNLTLGKALAEPQRAQLVEWMKGNTTGGASIRAGLPTTWVVGDKTGSGDYGTTNDIAVIWPANHAPLVLVTYFTQPQQNAEARKDVLAAAAKIVTAGL train_WT_idx003575 train +benzo[a]pyrene-7,8-diol CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MSIQHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVEYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDRWEPELNEAIPNDERDTTMPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW train_WT_idx003577 train +benzo[a]pyrene-7,8-diol O=C([O-])C1=C(C[n+]2ccccc2)CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MSIQHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVEYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDRWEPELNEAIPNDERDTTMPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW train_WT_idx003578 train +benzo[a]pyrene-7,8-diol CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MMRKSVRRAMLMTTACVSLLLASVPLCAQANDVQQKLAALEKSSGGRLGVALINTADNTQTLYRADERFAMCSTSKVMAVAAVLKQSETQKGLLSQRVEIKPSDLINYNPIAEKHVNGTMTFGELSAAALQYSDNTAMNKLIAHLGGPDKVTAFARTIGDDTFRLDRTEPTLNTAIPGDPRDTTTPLAMAQALRNLTLGNALGDTQRAQLVMWLKGNTTGAASIQAGLPTSWVVGDKTGSGGYGTTNDIAVIWPEGRAPLVLVTYFTQSEPKAESRRDVLAAAARIVTDGY train_WT_idx003580 train +benzo[a]pyrene-7,8-diol CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O MMRKSVRRAMLMTTACVSLLLASVPLCAQANDVQQKLAALEKSSGGRLGVALINTADNTQTLYRADERFAMCSTSKVMAVAAVLKQSETQKGLLSQRVEIKPSDLINYNPIAEKHVNGTMTFGELSAAALQYSDNTAMNKLIAHLGGPDKVTAFARTIGDDTFRLDRTEPTLNTAIPGDPRDTTTPLAMAQALRNLTLGNALGDTQRAQLVMWLKGNTTGAASIQAGLPTSWVVGDKTGSGGYGTTNDIAVIWPEGRAPLVLVTYFTQSEPKAESRRDVLAAAARIVTDGY train_WT_idx003581 train +benzo[a]pyrene-7,8-diol CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)Cc3cccs3)[C@H]2SC1 MMRKSVRRAMLMTTACVSLLLASVPLCAQANDVQQKLAALEKSSGGRLGVALINTADNTQTLYRADERFAMCSTSKVMAVAAVLKQSETQKGLLSQRVEIKPSDLINYNPIAEKHVNGTMTFGELSAAALQYSDNTAMNKLIAHLGGPDKVTAFARTIGDDTFRLDRTEPTLNTAIPGDPRDTTTPLAMAQALRNLTLGNALGDTQRAQLVMWLKGNTTGAASIQAGLPTSWVVGDKTGSGGYGTTNDIAVIWPEGRAPLVLVTYFTQSEPKAESRRDVLAAAARIVTDGY train_WT_idx003582 train +benzo[a]pyrene-7,8-diol CC(C)(O/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12)c1csc(=N)[nH]1)C(=O)[O-] MMRKSVRRAMLMTTACVSLLLASVPLCAQANDVQQKLAALEKSSGGRLGVALINTADNTQTLYRADERFAMCSTSKVMAVAAVLKQSETQKGLLSQRVEIKPSDLINYNPIAEKHVNGTMTFGELSAAALQYSDNTAMNKLIAHLGGPDKVTAFARTIGDDTFRLDRTEPTLNTAIPGDPRDTTTPLAMAQALRNLTLGNALGDTQRAQLVMWLKGNTTGAASIQAGLPTSWVVGDKTGSGGYGTTNDIAVIWPEGRAPLVLVTYFTQSEPKAESRRDVLAAAARIVTDGY train_WT_idx003584 train +benzo[a]pyrene-7,8-diol CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(=N)[nH]1 MMRKSVRRAMLMTTACVSLLLASVPLCAQANDVQQKLAALEKSSGGRLGVALINTADNTQTLYRADERFAMCSTSKVMAVAAVLKQSETQKGLLSQRVEIKPSDLINYNPIAEKHVNGTMTFGELSAAALQYSDNTAMNKLIAHLGGPDKVTAFARTIGDDTFRLDRTEPTLNTAIPGDPRDTTTPLAMAQALRNLTLGNALGDTQRAQLVMWLKGNTTGAASIQAGLPTSWVVGDKTGSGGYGTTNDIAVIWPEGRAPLVLVTYFTQSEPKAESRRDVLAAAARIVTDGY train_WT_idx003585 train +benzo[a]pyrene-7,8-diol C[C@H]1[C@H](N=C(O)/C(=N\OC(C)(C)C(=O)O)c2csc(=N)[nH]2)C(=O)N1S(=O)(=O)O MMRKSVRRAMLMTTACVSLLLASVPLCAQANDVQQKLAALEKSSGGRLGVALINTADNTQTLYRADERFAMCSTSKVMAVAAVLKQSETQKGLLSQRVEIKPSDLINYNPIAEKHVNGTMTFGELSAAALQYSDNTAMNKLIAHLGGPDKVTAFARTIGDDTFRLDRTEPTLNTAIPGDPRDTTTPLAMAQALRNLTLGNALGDTQRAQLVMWLKGNTTGAASIQAGLPTSWVVGDKTGSGGYGTTNDIAVIWPEGRAPLVLVTYFTQSEPKAESRRDVLAAAARIVTDGY train_WT_idx003586 train +benzo[a]pyrene-7,8-diol CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)Cc3cccs3)[C@H]2SC1 MMRKSVRRAMLMTTACVSLLLASVPLCAQANDVQQKLAALEKSSGGRLGVALINTADNTQTLYRADERFAMCSTSKVMAAAAVLKQSETQKGLLSQRVEIKPSDLINYNPIAEKHVNGTMTFGELSAAALQYSDNTAMNKLIAHLGGPDKVTAFARTIGDDTFRLDRTEPTLNTAIPGDPRDTTTPLAMAQALRNLTLGNALGDTQRAQLVMWLKGNTTGAASIRAGLPTSWVVGDKTGSGDYGTTNDIAVIWPEGRAPLVLVTYFTQSEPKAESRRDVLAAAARIVTDGY train_WT_idx003587 train +benzo[a]pyrene-7,8-diol CC(C)(O/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12)c1csc(=N)[nH]1)C(=O)[O-] MMRKSVRRAMLMTTACVSLLLASVPLCAQANDVQQKLAALEKSSGGRLGVALINTADNTQTLYRADERFAMCSTSKVMAAAAVLKQSETQKGLLSQRVEIKPSDLINYNPIAEKHVNGTMTFGELSAAALQYSDNTAMNKLIAHLGGPDKVTAFARTIGDDTFRLDRTEPTLNTAIPGDPRDTTTPLAMAQALRNLTLGNALGDTQRAQLVMWLKGNTTGAASIRAGLPTSWVVGDKTGSGDYGTTNDIAVIWPEGRAPLVLVTYFTQSEPKAESRRDVLAAAARIVTDGY train_WT_idx003589 train +benzo[a]pyrene-7,8-diol C[C@H]1[C@H](N=C(O)/C(=N\OC(C)(C)C(=O)O)c2csc(=N)[nH]2)C(=O)N1S(=O)(=O)O MMRKSVRRAMLMTTACVSLLLASVPLCAQANDVQQKLAALEKSSGGRLGVALINTADNTQTLYRADERFAMCSTSKVMAAAAVLKQSETQKGLLSQRVEIKPSDLINYNPIAEKHVNGTMTFGELSAAALQYSDNTAMNKLIAHLGGPDKVTAFARTIGDDTFRLDRTEPTLNTAIPGDPRDTTTPLAMAQALRNLTLGNALGDTQRAQLVMWLKGNTTGAASIRAGLPTSWVVGDKTGSGDYGTTNDIAVIWPEGRAPLVLVTYFTQSEPKAESRRDVLAAAARIVTDGY train_WT_idx003590 train +benzo[a]pyrene-7,8-diol CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(=N)[nH]1 MMRKSVRRAMLMTTACVSLLLASVPLCAQANDVQQKLAALEKSSGGRLGVALINTADNTQTLYRADERFAMCSTSKVMAAAAVLKQSETQKGLLSQRVEIKPSDLINYNPIAEKHVNGTMTFGELSAAALQYSDNTAMNKLIAHLGGPDKVTAFARTIGDDTFRLDRTEPTLNTAIPGDPRDTTTPLAMAQALRNLTLGNALGDTQRAQLVMWLKGNTTGAASIRAGLPTSWVVGDKTGSGDYGTTNDIAVIWPEGRAPLVLVTYFTQSEPKAESRRDVLAAAARIVTDGY train_WT_idx003591 train +benzo[a]pyrene-7,8-diol CC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C(=O)O MSIQHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVEYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDRWEPELNEAIPNDERDTTMPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW train_WT_idx003592 train +benzo[a]pyrene-7,8-diol CC1(C)S[C@@H]2[C@H](N=C(O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O MSIQHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVEYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDRWEPELNEAIPNDERDTTMPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW train_WT_idx003593 train +benzo[a]pyrene-7,8-diol CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MKKVLSLTALMMVLNHSSFAYPMPNPFPPFRIAGNLYYVGTDDLASYLIVTPRGNILINSDLEANVPMIKASIKKLGFKFSDTKILLISHAHFDHAAGSELIKQQTKAKYMVMDEDVSVILSGGKSDFHYANDSSTYFTQSTVDKVLHDGERVELGGTVLTAHLTPGHTRGCTTWTMKLKDHGKQYQAVIIGSIGVNPGYKLVDNITYPKIAEDYKHSIKVLESMRCDIFLGSHAGMFDLKNKYVLLQKGQNNPFVDPTGCKNYIEQKANDFYTELKKQETA train_WT_idx003594 train +benzo[a]pyrene-7,8-diol CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(=N)[nH]1 MKKVLSLTALMMVLNHSSFAYPMPNPFPPFRIAGNLYYVGTDDLASYLIVTPRGNILINSDLEANVPMIKASIKKLGFKFSDTKILLISHAHFDHAAGSELIKQQTKAKYMVMDEDVSVILSGGKSDFHYANDSSTYFTQSTVDKVLHDGERVELGGTVLTAHLTPGHTRGCTTWTMKLKDHGKQYQAVIIGSIGVNPGYKLVDNITYPKIAEDYKHSIKVLESMRCDIFLGSHAGMFDLKNKYVLLQKGQNNPFVDPTGCKNYIEQKANDFYTELKKQETA train_WT_idx003596 train +benzo[a]pyrene-7,8-diol CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)Cc3cccs3)[C@H]2SC1 MKKVLSLTALMMVLNHSSFAYPMPNPFPPFRIAGNLYYVGTDDLASYLIVTPRGNILINSDLEANVPMIKASIKKLGFKFSDTKILLISHAHFDHAAGSELIKQQTKAKYMVMDEDVSVILSGGKSDFHYANDSSTYFTQSTVDKVLHDGERVELGGTVLTAHLTPGHTRGCTTWTMKLKDHGKQYQAVIIGSIGVNPGYKLVDNITYPKIAEDYKHSIKVLESMRCDIFLGSHAGMFDLKNKYVLLQKGQNNPFVDPTGCKNYIEQKANDFYTELKKQETA train_WT_idx003597 train +benzo[a]pyrene-7,8-diol O=C(O)C1=C(/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MKKVLSLTALMMVLNHSSFAYPMPNPFPPFRIAGNLYYVGTDDLASYLIVTPRGNILINSDLEANVPMIKASIKKLGFKFSDTKILLISHAHFDHAAGSELIKQQTKAKYMVMDEDVSVILSGGKSDFHYANDSSTYFTQSTVDKVLHDGERVELGGTVLTAHLTPGHTRGCTTWTMKLKDHGKQYQAVIIGSIGVNPGYKLVDNITYPKIAEDYKHSIKVLESMRCDIFLGSHAGMFDLKNKYVLLQKGQNNPFVDPTGCKNYIEQKANDFYTELKKQETA train_WT_idx003598 train +benzo[a]pyrene-7,8-diol CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N)[C@H]2SC1 MKKVLSLTALMMVLNHSSFAYPMPNPFPPFRIAGNLYYVGTDDLASYLIVTPRGNILINSDLEANVPMIKASIKKLGFKFSDTKILLISHAHFDHAAGSELIKQQTKAKYMVMDEDVSVILSGGKSDFHYANDSSTYFTQSTVDKVLHDGERVELGGTVLTAHLTPGHTRGCTTWTMKLKDHGKQYQAVIIGSIGVNPGYKLVDNITYPKIAEDYKHSIKVLESMRCDIFLGSHAGMFDLKNKYVLLQKGQNNPFVDPTGCKNYIEQKANDFYTELKKQETA train_WT_idx003599 train +benzo[a]pyrene-7,8-diol C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12 MKKVLSLTALMMVLNHSSFAYPMPNPFPPFRIAGNLYYVGTDDLASYLIVTPRGNILINSDLEANVPMIKASIKKLGFKFSDTKILLISHAHFDHAAGSELIKQQTKAKYMVMDEDVSVILSGGKSDFHYANDSSTYFTQSTVDKVLHDGERVELGGTVLTAHLTPGHTRGCTTWTMKLKDHGKQYQAVIIGSIGVNPGYKLVDNITYPKIAEDYKHSIKVLESMRCDIFLGSHAGMFDLKNKYVLLQKGQNNPFVDPTGCKNYIEQKANDFYTELKKQETA train_WT_idx003600 train +benzo[a]pyrene-7,8-diol [Zn+2] MKKVLSLTALMMVLNHSSFAYPMPNPFPPFRIAGNLYYVGTDDLASYLIVTPRGNILINSDLEANVPMIKASIKKLGFKFSDTKILLISHAHFDHAAGSELIKQQTKAKYMVMDEDVSVILSGGKSDFHYANDSSTYFTQSTVDKVLHDGERVELGGTVLTAHLTPGHTRGCTTWTMKLKDHGKQYQAVIIGSIGVNPGYKLVDNITYPKIAEDYKHSIKVLESMRCDIFLGSHAGMFDLKNKYVLLQKGQNNPFVDPTGCKNYIEQKANDFYTELKKQETA train_WT_idx003601 train +benzo[a]pyrene-7,8-diol O=C([O-])C1=C(C[n+]2ccccc2)CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MSKLSVFFIFLFCSIATAAESLPDLKIEKLDEGVYVHTSFEEVNGWGVVPKHGLVVLVNAEAYLIDTPFTAKDTEKLVTWFVERGYKIKGSISSHFHSDSTGGIEWLNSRSIPTYASELTNELLKKDGKVQATNSFSGVNYWLVKNKIEVFYPGPGHTPDNVVVWLPERKILFGGCFIKPYGLGNLGDANIEAWPKSAKLLKSKYGKAKLVVPSHSEVGDASLLKLTLEQAVKGLNESKKPSKPSN train_WT_idx003602 train +benzo[a]pyrene-7,8-diol O=C(O)C1=C(/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MSKLSVFFIFLFCSIATAAESLPDLKIEKLDEGVYVHTSFEEVNGWGVVPKHGLVVLVNAEAYLIDTPFTAKDTEKLVTWFVERGYKIKGSISSHFHSDSTGGIEWLNSRSIPTYASELTNELLKKDGKVQATNSFSGVNYWLVKNKIEVFYPGPGHTPDNVVVWLPERKILFGGCFIKPYGLGNLGDANIEAWPKSAKLLKSKYGKAKLVVPSHSEVGDASLLKLTLEQAVKGLNESKKPSKPSN train_WT_idx003603 train +benzo[a]pyrene-7,8-diol CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MSKLSVFFIFLFCSIATAAESLPDLKIEKLDEGVYVHTSFEEVNGWGVVPKHGLVVLVNAEAYLIDTPFTAKDTEKLVTWFVERGYKIKGSISSHFHSDSTGGIEWLNSRSIPTYASELTNELLKKDGKVQATNSFSGVNYWLVKNKIEVFYPGPGHTPDNVVVWLPERKILFGGCFIKPYGLGNLGDANIEAWPKSAKLLKSKYGKAKLVVPSHSEVGDASLLKLTLEQAVKGLNESKKPSKPSN train_WT_idx003604 train +benzo[a]pyrene-7,8-diol CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O MSNKVNFKTASFLFSVCLALSAFNAHANKSDAAAKQIKKLEEDFDGRIGVFAIDTGSGNTFGYRSDERFPLCSSFKGFLAAAVLERVQQKKLDINQKVKYESRDLEYHSPITTKYKGSGMTLGDMASAALQYSDNGATNIIMERFLGGPEGMTKFMRSIGDNEFRLDRWELELNTAIPGDKRDTSTPKAVANSLNKLALGNVLNAKVKAIYQNWLKGNTTGDARIRASVPADWVVGDKTGSCGAIGTANDYAVIWPKNRAPLIVSIYTTRKSKDDKHSDKTIAEASRIAIQAID train_WT_idx003605 train +benzo[a]pyrene-7,8-diol CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MKFRHALSSAFVLLGCIAASAHAKTICTAIADAGTGKLLVQDGDCGRRASPASTFKIAISLMGYDAGFLRNEHDPVLPYRDSYIAWGGEAWKQPTDPTRWLKYSVVWYSQQVAHHLGAQRFAQYAKAFGYGNADVSGDPGQNNGLDRAWIGSSLQISPLEQLEFLGKMLDRKLPVSPTAVDMTERIVESTTLADGTVVHGKTGVSYPLLADGTRDWARGSGWFVGWIVRGKQTLVFARLTQDERKQPVSAGIRTREAFLRDLPRLLAAR train_WT_idx003606 train +benzo[a]pyrene-7,8-diol CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O MSLNVKQSRIAILFSSCLISISFFSQANTKGIDEIKNLETDFNGRIGVYALDTGSGKSFSYRANERFPLCSSFKGFLAAAVLKGSQDNRLNLNQIVNYNTRSLEFHSPITTKYKDNGMSLGDMAAAALQYSDNGATNIILERYIGGPEGMTKFMRSIGDEDFRLDRWELDLNTAIPGDERDTSTPAAVAKSLKTLALGNILSEHEKETYQTWLKGNTTGAARIRASVPSDWVVGDKTGSCGAYGTANDYAVVWPKNRAPLIISVYTTKNEKEAKHEDKVIAEASRIAIDNLK train_WT_idx003607 train +benzo[a]pyrene-7,8-diol CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)O MSLNVKQSRIAILFSSCLISISFFSQANTKGIDEIKNLETDFNGRIGVYALDTGSGKSFSYRANERFPLCSSFKGFLAAAVLKGSQDNRLNLNQIVNYNTRSLEFHSPITTKYKDNGMSLGDMAAAALQYSDNGATNIILERYIGGPEGMTKFMRSIGDEDFRLDRWELDLNTAIPGDERDTSTPAAVAKSLKTLALGNILSEHEKETYQTWLKGNTTGAARIRASVPSDWVVGDKTGSCGAYGTANDYAVVWPKNRAPLIISVYTTKNEKEAKHEDKVIAEASRIAIDNLK train_WT_idx003608 train +benzo[a]pyrene-7,8-diol CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)Cc3cccs3)[C@H]2SC1 MSLNVKQSRIAILFSSCLISISFFSQANTKGIDEIKNLETDFNGRIGVYALDTGSGKSFSYRANERFPLCSSFKGFLAAAVLKGSQDNRLNLNQIVNYNTRSLEFHSPITTKYKDNGMSLGDMAAAALQYSDNGATNIILERYIGGPEGMTKFMRSIGDEDFRLDRWELDLNTAIPGDERDTSTPAAVAKSLKTLALGNILSEHEKETYQTWLKGNTTGAARIRASVPSDWVVGDKTGSCGAYGTANDYAVVWPKNRAPLIISVYTTKNEKEAKHEDKVIAEASRIAIDNLK train_WT_idx003609 train +benzo[a]pyrene-7,8-diol CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(=N)[nH]1 MSLNVKQSRIAILFSSCLISISFFSQANTKGIDEIKNLETDFNGRIGVYALDTGSGKSFSYRANERFPLCSSFKGFLAAAVLKGSQDNRLNLNQIVNYNTRSLEFHSPITTKYKDNGMSLGDMAAAALQYSDNGATNIILERYIGGPEGMTKFMRSIGDEDFRLDRWELDLNTAIPGDERDTSTPAAVAKSLKTLALGNILSEHEKETYQTWLKGNTTGAARIRASVPSDWVVGDKTGSCGAYGTANDYAVVWPKNRAPLIISVYTTKNEKEAKHEDKVIAEASRIAIDNLK train_WT_idx003610 train +benzo[a]pyrene-7,8-diol CO[C@@]1(N=C(O)C2SC(=C(C(N)=O)C(=O)O)S2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CS[C@@H]21 MSLNVKQSRIAILFSSCLISISFFSQANTKGIDEIKNLETDFNGRIGVYALDTGSGKSFSYRANERFPLCSSFKGFLAAAVLKGSQDNRLNLNQIVNYNTRSLEFHSPITTKYKDNGMSLGDMAAAALQYSDNGATNIILERYIGGPEGMTKFMRSIGDEDFRLDRWELDLNTAIPGDERDTSTPAAVAKSLKTLALGNILSEHEKETYQTWLKGNTTGAARIRASVPSDWVVGDKTGSCGAYGTANDYAVVWPKNRAPLIISVYTTKNEKEAKHEDKVIAEASRIAIDNLK train_WT_idx003613 train +benzo[a]pyrene-7,8-diol CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)Cc3cccs3)[C@H]2SC1 MSIQHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMLSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVKYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDHWEPELNEAIPNDERDTTMPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW train_WT_idx003614 train +nadph CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@H]12)c1ccco1 MSIQHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMLSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVKYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDHWEPELNEAIPNDERDTTMPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW train_WT_idx003615 train +nadph CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(=N)[nH]1 MSIQHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMLSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVKYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDHWEPELNEAIPNDERDTTMPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW train_WT_idx003616 train +nadph CCN1CCN(C(O)=N[C@@H](C(O)=N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O MKKSLSATLISALLAFSAPGFSAADNVAAVVDSTIKPLMAQQDIPGMAVAVSVKGKPYYFNYGFADVQAKQPVTENTLFELGSVSKTFTGVLGAVSVAKKEMTLNDPAEKYQPELALPQWKGITLLDLATYTAGGLPLQVPDAVKSRADLLHFYQQWQPSRKPGDMRLYANSSIGLFGALTANAAGMPYDQLLTARILAPLGLSHTFITVPESAQSQYAYGYKNKKPVRVSPGQLDAESYGVKSASKDMLRWAEMNMEPSRAGNADLEMAMYLAQTRYYKTAAINQGLGWEMYDWPQQKDMIINGVTNEVALQPHPVTDNQVQPYNRASWVHKTGATTGFGAYVAFIPEKQVAIVILANKNYPNTERVKAAQAILSALE train_WT_idx003617 train +nadph CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)Cc3cccs3)[C@H]2SC1 MKKSLSATLISALLAFSAPGFSAADNVAAVVDSTIKPLMAQQDIPGMAVAVSVKGKPYYFNYGFADVQAKQPVTENTLFELGSVSKTFTGVLGAVSVAKKEMTLNDPAEKYQPELALPQWKGITLLDLATYTAGGLPLQVPDAVKSRADLLHFYQQWQPSRKPGDMRLYANSSIGLFGALTANAAGMPYDQLLTARILAPLGLSHTFITVPESAQSQYAYGYKNKKPVRVSPGQLDAESYGVKSASKDMLRWAEMNMEPSRAGNADLEMAMYLAQTRYYKTAAINQGLGWEMYDWPQQKDMIINGVTNEVALQPHPVTDNQVQPYNRASWVHKTGATTGFGAYVAFIPEKQVAIVILANKNYPNTERVKAAQAILSALE train_WT_idx003618 train +nadph CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(=N)[nH]1 MKKSLSATLISALLAFSAPGFSAADNVAAVVDSTIKPLMAQQDIPGMAVAVSVKGKPYYFNYGFADVQAKQPVTENTLFELGSVSKTFTGVLGAVSVAKKEMTLNDPAEKYQPELALPQWKGITLLDLATYTAGGLPLQVPDAVKSRADLLHFYQQWQPSRKPGDMRLYANSSIGLFGALTANAAGMPYDQLLTARILAPLGLSHTFITVPESAQSQYAYGYKNKKPVRVSPGQLDAESYGVKSASKDMLRWAEMNMEPSRAGNADLEMAMYLAQTRYYKTAAINQGLGWEMYDWPQQKDMIINGVTNEVALQPHPVTDNQVQPYNRASWVHKTGATTGFGAYVAFIPEKQVAIVILANKNYPNTERVKAAQAILSALE train_WT_idx003619 train +nadph CC(C)(O/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12)c1csc(=N)[nH]1)C(=O)[O-] MKKSLSATLISALLAFSAPGFSAADNVAAVVDSTIKPLMAQQDIPGMAVAVSVKGKPYYFNYGFADVQAKQPVTENTLFELGSVSKTFTGVLGAVSVAKKEMTLNDPAEKYQPELALPQWKGITLLDLATYTAGGLPLQVPDAVKSRADLLHFYQQWQPSRKPGDMRLYANSSIGLFGALTANAAGMPYDQLLTARILAPLGLSHTFITVPESAQSQYAYGYKNKKPVRVSPGQLDAESYGVKSASKDMLRWAEMNMEPSRAGNADLEMAMYLAQTRYYKTAAINQGLGWEMYDWPQQKDMIINGVTNEVALQPHPVTDNQVQPYNRASWVHKTGATTGFGAYVAFIPEKQVAIVILANKNYPNTERVKAAQAILSALE train_WT_idx003620 train +nadph CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)CCC[C@@H](N)C(=O)O)[C@H]2SC1 MMRKSLCCALLLGISCSALATPVSEKQLAEVVANTITPLMKAQSVPGMAVAVIYQGKPHYYTFGKADIAANKPVTPQTLFELGSISKTFTGVLGGDAIARGEISLDDAVTRYWPQLTGKQWQGIRMLDLATYTAGGLPLQVPDEVTDNASLLRFYQNWQPQWKPGTTRLYANASIGLFGALAVKPSGMPYEQAMTTRVLKPLKLDHTWINVPKAEEAHYAWGYRDGKAVRVSPGMLDAQAYGVKTNVQDMANWVMANMAPENVADASLKQGIALAQSRYWRIGSMYQGLGWEMLNWPVEANTVVEGSDSKVALAPLPVAEVNPPAPPVKASWVHKTGSTGGFGSYVAFIPEKQIGIVMLANTSYPNPARVEAAYHILEALQ train_WT_idx003621 train +nadph CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MSIQHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDKLGARVGYIELDLNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVEYSPVTEKHLTDGMTVRELCSAAITMGDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDRWEPELNEAIPNDERDTTMPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAE train_WT_idx003622 train +nadph CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O MSIQHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVEYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDRWEPELNEAIPNDERDTTMPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW train_WT_idx003623 train +nadph CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O MSIQHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDKLGARVGYIELDLNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVEYSPVTEKHLTDGMTVRELCSAAITMGDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDRWEPELNEAIPNDERDTTMPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAE train_WT_idx003625 train +nadph CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)O MSIQHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDKLGARVGYIELDLNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVKYSPVTEKHLTDGMTVRELCSAAITMGDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDRWEPELNEAIPNDERDTTMPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGASERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEI train_WT_idx003626 train +nadph CCN1CCN(C(O)=N[C@@H](C(O)=N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O MSIQHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVEYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDRWEPELNEAIPNDERDTTMPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW train_WT_idx003627 train +nadph CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@H]12)c1ccco1 MSIQHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVEYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDRWEPELNEAIPNDERDTTMPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW train_WT_idx003629 train +nadph CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(=N)[nH]1 MSIQHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVEYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDRWEPELNEAIPNDERDTTMPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW train_WT_idx003630 train +nadph CC(C)(O/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12)c1csc(=N)[nH]1)C(=O)[O-] MSIQHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVEYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDRWEPELNEAIPNDERDTTMPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW train_WT_idx003631 train +nadph O=C(O)C1=C(/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MMRKSLCCALLLGISCSALATPVSEKQLAEVVANTITPLMKAQSVPGMAVAVIYQGKPHYYTFGKADIAANKPVTPQTLFELGSISKTFTGVLGGDAIARGEISLDDAVTRYWPQLTGKQWQGIRMLDLATYTAGGLPLQVPDEVTDNASLLRFYQNWQPQWKPGTTRLYANASIGLFGALAVKPSGMPYEQAMTTRVLKPLKLDHTWINVPKAEEAHYAWGYRDGKAVRVSPGMLDAQAYGVKTNVQDMANWVMANMAPENVADASLKQGIALAQSRYWRIGSMYQGLGWEMLNWPVEANTVVEGSDSKVALAPLPVAEVNPPAPPVKASWVHKTGSTGGFGSYVAFIPEKQIGIVMLANTSYPNPARVEAAYHILEALQ train_WT_idx003632 train +nadph O=C(O)C1=C(/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MMKKSICCALLLTASFSTFAAAKTEQQIADIVNRTITPLMQEQAIPGMAVAIIYEGKPYYFTWGKADIANNHPVTQQTLFELGSVSKTFNGVLGGDRIARGEIKLSDPVTKYWPELTGKQWRGISLLHLATYTAGGLPLQIPGDVTDKAELLRFYQNWQPQWTPGAKRLYANSSIGLFGALAVKSSGMSYEEAMTRRVLQPLKLAHTWITVPQSEQKNYAWGYLEGKPVHVSPGQLDAEAYGVKSSVIDMARWVQANMDASHVQEKTLQQGIELAQSRYWRIGDMYQGLGWEMLNWPLKADSIINGSDSKVALAALPAVEVNPPAPAVKASWVHKTGSTGGFGSYVAFVPEKNLGIVMLANKSYPNPARVEAAWRILEKLQ train_WT_idx003633 train +nadph O=C(O)C1=C(/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MRDTRFPCLCGIAASTLLFATTPAIAGEAPADRLKALVDAAVQPVMKANDIPGLAVAISLKGEPHYFSYGLASKEDGRRVTPETLFEIGSVSKTFTATLAGYALTQDKMRLDDRASQHWPALQGSRFDGISLLDLATYTAGGLPLQFPDSVQKDQAQIRDYYRQWQPTYAPGSQRLYSNPSIGLFGYLAARSLGQPFERLMEQQVFPALGLEQTHLDVPEAALAQYAQGYGKDDRPLRVGPGPLDAEGYGVKTSAADLLRFVDANLHPERLDRPWAQALDATHRGYYKVGDMTQGLGWEAYDWPISLKRLQAGNSTPMALQPHRIARLPAPQALEGQRLLNKTGSTNGFGAYVAFVPGRDLGLVILANRNYPNAERVKIAYAILSGLEQQGKVPLKR train_WT_idx003634 train +nadph O=C([O-])C1=C(C[n+]2ccccc2)CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MMRKSLCCALLLGISCSALATPVSEKQLAEVVANTITPLMKAQSVPGMAVAVIYQGKPHYYTFGKADIAANKPVTPQTLFELGSISKTFTGVLGGDAIARGEISLDDAVTRYWPQLTGKQWQGIRMLDLATYTAGGLPLQVPDEVTDNASLLRFYQNWQPQWKPGTTRLYANASIGLFGALAVKPSGMPYEQAMTTRVLKPLKLDHTWINVPKAEEAHYAWGYRDGKAVRVSPGMLDAQAYGVKTNVQDMANWVMANMAPENVADASLKQGIALAQSRYWRIGSMYQGLGWEMLNWPVEANTVVEGSDSKVALAPLPVAEVNPPAPPVKASWVHKTGSTGGFGSYVAFIPEKQIGIVMLANTSYPNPARVEAAYHILEALQ train_WT_idx003635 train +nadph O=C([O-])C1=C(C[n+]2ccccc2)CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MMKKSICCALLLTASFSTFAAAKTEQQIADIVNRTITPLMQEQAIPGMAVAIIYEGKPYYFTWGKADIANNHPVTQQTLFELGSVSKTFNGVLGGDRIARGEIKLSDPVTKYWPELTGKQWRGISLLHLATYTAGGLPLQIPGDVTDKAELLRFYQNWQPQWTPGAKRLYANSSIGLFGALAVKSSGMSYEEAMTRRVLQPLKLAHTWITVPQSEQKNYAWGYLEGKPVHVSPGQLDAEAYGVKSSVIDMARWVQANMDASHVQEKTLQQGIELAQSRYWRIGDMYQGLGWEMLNWPLKADSIINGSDSKVALAALPAVEVNPPAPAVKASWVHKTGSTGGFGSYVAFVPEKNLGIVMLANKSYPNPARVEAAWRILEKLQ train_WT_idx003636 train +nadph O=C([O-])C1=C(C[n+]2ccccc2)CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MFKTTLCALLITASCSTFAAPQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWGYADIAKKQPVTQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNGITLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANSSIGLFGALAVKPSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGYREGKAVHVSPGALDAEAYGVKSTIEDMARWVQSNLKPLDINEKTLQQGIQLAQSRYWQTGDMYQGLGWEMLDWPVNPDSIINGSDNKIALAARPVKAITPPTPAVRASWVHKTGATGGFGSYVAFIPEKELGIVMLANKNYPNPARVDAAWQILNALQ train_WT_idx003637 train +nadph O=C([O-])C1=C(C[n+]2ccccc2)CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MRDTRFPCLCGIAASTLLFATTPAIAGEAPADRLKALVDAAVQPVMKANDIPGLAVAISLKGEPHYFSYGLASKEDGRRVTPETLFEIGSVSKTFTATLAGYALTQDKMRLDDRASQHWPALQGSRFDGISLLDLATYTAGGLPLQFPDSVQKDQAQIRDYYRQWQPTYAPGSQRLYSNPSIGLFGYLAARSLGQPFERLMEQQVFPALGLEQTHLDVPEAALAQYAQGYGKDDRPLRVGPGPLDAEGYGVKTSAADLLRFVDANLHPERLDRPWAQALDATHRGYYKVGDMTQGLGWEAYDWPISLKRLQAGNSTPMALQPHRIARLPAPQALEGQRLLNKTGSTNGFGAYVAFVPGRDLGLVILANRNYPNAERVKIAYAILSGLEQQGKVPLKR train_WT_idx003638 train +nadph Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](N=C(O)Cn4cnnn4)[C@H]3SC2)s1 MMRKSLCCALLLGISCSALATPVSEKQLAEVVANTITPLMKAQSVPGMAVAVIYQGKPHYYTFGKADIAANKPVTPQTLFELGSISKTFTGVLGGDAIARGEISLDDAVTRYWPQLTGKQWQGIRMLDLATYTAGGLPLQVPDEVTDNASLLRFYQNWQPQWKPGTTRLYANASIGLFGALAVKPSGMPYEQAMTTRVLKPLKLDHTWINVPKAEEAHYAWGYRDGKAVRVSPGMLDAQAYGVKTNVQDMANWVMANMAPENVADASLKQGIALAQSRYWRIGSMYQGLGWEMLNWPVEANTVVEGSDSKVALAPLPVAEVNPPAPPVKASWVHKTGSTGGFGSYVAFIPEKQIGIVMLANTSYPNPARVEAAYHILEALQ train_WT_idx003639 train +nadph Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](N=C(O)Cn4cnnn4)[C@H]3SC2)s1 MMKKSICCALLLTASFSTFAAAKTEQQIADIVNRTITPLMQEQAIPGMAVAIIYEGKPYYFTWGKADIANNHPVTQQTLFELGSVSKTFNGVLGGDRIARGEIKLSDPVTKYWPELTGKQWRGISLLHLATYTAGGLPLQIPGDVTDKAELLRFYQNWQPQWTPGAKRLYANSSIGLFGALAVKSSGMSYEEAMTRRVLQPLKLAHTWITVPQSEQKNYAWGYLEGKPVHVSPGQLDAEAYGVKSSVIDMARWVQANMDASHVQEKTLQQGIELAQSRYWRIGDMYQGLGWEMLNWPLKADSIINGSDSKVALAALPAVEVNPPAPAVKASWVHKTGSTGGFGSYVAFVPEKNLGIVMLANKSYPNPARVEAAWRILEKLQ train_WT_idx003640 train +nadph CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)Cc3cccs3)[C@H]2SC1 MMKKSICCALLLTASFSTFAAAKTEQQIADIVNRTITPLMQEQAIPGMAVAIIYEGKPYYFTWGKADIANNHPVTQQTLFELGSVSKTFNGVLGGDRIARGEIKLSDPVTKYWPELTGKQWRGISLLHLATYTAGGLPLQIPGDVTDKAELLRFYQNWQPQWTPGAKRLYANSSIGLFGALAVKSSGMSYEEAMTRRVLQPLKLAHTWITVPQSEQKNYAWGYLEGKPVHVSPGQLDAEAYGVKSSVIDMARWVQANMDASHVQEKTLQQGIELAQSRYWRIGDMYQGLGWEMLNWPLKADSIINGSDSKVALAALPAVEVNPPAPAVKASWVHKTGSTGGFGSYVAFVPEKNLGIVMLANKSYPNPARVEAAWRILEKLQ train_WT_idx003641 train +nadph CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)Cc3cccs3)[C@H]2SC1 MFKTTLCALLITASCSTFAAPQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWGYADIAKKQPVTQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNGITLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANSSIGLFGALAVKPSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGYREGKAVHVSPGALDAEAYGVKSTIEDMARWVQSNLKPLDINEKTLQQGIQLAQSRYWQTGDMYQGLGWEMLDWPVNPDSIINGSDNKIALAARPVKAITPPTPAVRASWVHKTGATGGFGSYVAFIPEKELGIVMLANKNYPNPARVDAAWQILNALQ train_WT_idx003642 train +nadph CC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)[C@H](N)c3ccccc3)[C@H]2SC1 MTKMNRCAALIAALILPTAHAAQQQDIDAVIQPLMKKYGVPGMAIAVSVDGKQQIYPYGVASKQTGKPITEQTLFEVGSLSKTFTATLAVYAQQQSKLSFKDPASHYLPDVRGSAFDGVSLLNLATHTSGLPLFVPDDVTNNAQLMAYYRAWQPKHPAGSYRVYSNLGIGMLGMIAAKSLDQPFIQAMEQGMLPALGMSHTYVQVPAAQMANYAQGYSKDDKPVRVNPGPLDAESYGIKSNARDLIRYLDANLQQVKVASVARRWPRRTSVITSAGAFTQDLMWENYPYPVKLSRLIEGNNAGMIMNGTPATAITPPQPELRAGWYNKTGSTGGFSTYAVFIPAKNIAVEMLANKWFPNDDRVEAAYHIIQALEKR train_WT_idx003646 train +nadph CC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)[C@H](N)c3ccccc3)[C@H]2SC1 MRDTRFPCLCGIAASTLLFATTPAIAGEAPADRLKALVDAAVQPVMKANDIPGLAVAISLKGEPHYFSYGLASKEDGRRVTPETLFEIGSVSKTFTATLAGYALTQDKMRLDDRASQHWPALQGSRFDGISLLDLATYTAGGLPLQFPDSVQKDQAQIRDYYRQWQPTYAPGSQRLYSNPSIGLFGYLAARSLGQPFERLMEQQVFPALGLEQTHLDVPEAALAQYAQGYGKDDRPLRVGPGPLDAEGYGVKTSAADLLRFVDANLHPERLDRPWAQALDATHRGYYKVGDMTQGLGWEAYDWPISLKRLQAGNSTPMALQPHRIARLPAPQALEGQRLLNKTGSTNGFGAYVAFVPGRDLGLVILANRNYPNAERVKIAYAILSGLEQQGKVPLKR train_WT_idx003647 train +nadph CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@H]12)c1ccco1 MFKTTLCALLITASCSTFAAPQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWGYADIAKKQPVTQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNGITLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANSSIGLFGALAVKPSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGYREGKAVHVSPGALDAEAYGVKSTIEDMARWVQSNLKPLDINEKTLQQGIQLAQSRYWQTGDMYQGLGWEMLDWPVNPDSIINGSDNKIALAARPVKAITPPTPAVRASWVHKTGATGGFGSYVAFIPEKELGIVMLANKNYPNPARVDAAWQILNALQ train_WT_idx003648 train +nadph CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(=N)[nH]1 MFKTTLCALLITASCSTFAAPQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWGYADIAKKQPVTQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNGITLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANSSIGLFGALAVKPSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGYREGKAVHVSPGALDAEAYGVKSTIEDMARWVQSNLKPLDINEKTLQQGIQLAQSRYWQTGDMYQGLGWEMLDWPVNPDSIINGSDNKIALAARPVKAITPPTPAVRASWVHKTGATGGFGSYVAFIPEKELGIVMLANKNYPNPARVDAAWQILNALQ train_WT_idx003650 train +nadph CO[C@@]1(N=C(O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@@H]21 MFKTTLCALLITASCSTFAAPQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWGYADIAKKQPVTQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNGITLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANSSIGLFGALAVKPSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGYREGKAVHVSPGALDAEAYGVKSTIEDMARWVQSNLKPLDINEKTLQQGIQLAQSRYWQTGDMYQGLGWEMLDWPVNPDSIINGSDNKIALAARPVKAITPPTPAVRASWVHKTGATGGFGSYVAFIPEKELGIVMLANKNYPNPARVDAAWQILNALQ train_WT_idx003651 train +nadph CO[C@@]1(N=C(O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@@H]21 MRDTRFPCLCGIAASTLLFATTPAIAGEAPADRLKALVDAAVQPVMKANDIPGLAVAISLKGEPHYFSYGLASKEDGRRVTPETLFEIGSVSKTFTATLAGYALTQDKMRLDDRASQHWPALQGSRFDGISLLDLATYTAGGLPLQFPDSVQKDQAQIRDYYRQWQPTYAPGSQRLYSNPSIGLFGYLAARSLGQPFERLMEQQVFPALGLEQTHLDVPEAALAQYAQGYGKDDRPLRVGPGPLDAEGYGVKTSAADLLRFVDANLHPERLDRPWAQALDATHRGYYKVGDMTQGLGWEAYDWPISLKRLQAGNSTPMALQPHRIARLPAPQALEGQRLLNKTGSTNGFGAYVAFVPGRDLGLVILANRNYPNAERVKIAYAILSGLEQQGKVPLKR train_WT_idx003652 train +nadph CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)Cc3cccs3)[C@H]2SC1 MSIQHFRVALIPFLAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMLSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVEYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDSREPELNEAIPNDERDTTMPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERDRQIAEIGASLIKHW train_WT_idx003654 train +bufuralol CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@H]12)c1ccco1 MSIQHFRVALIPFLAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMLSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVEYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDSREPELNEAIPNDERDTTMPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERDRQIAEIGASLIKHW train_WT_idx003655 train +bufuralol C[C@H]1[C@H](N=C(O)/C(=N\OC(C)(C)C(=O)O)c2csc(=N)[nH]2)C(=O)N1S(=O)(=O)O MSIQHFRVALIPFLAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMLSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVEYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDSREPELNEAIPNDERDTTMPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERDRQIAEIGASLIKHW train_WT_idx003656 train +nadp+ CC(C)(O/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12)c1csc(=N)[nH]1)C(=O)[O-] MSIQHFRVALIPFLAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMLSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVEYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDSREPELNEAIPNDERDTTMPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERDRQIAEIGASLIKHW train_WT_idx003657 train +deltamethrin CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(=N)[nH]1 MSIQHFRVALIPFLAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMLSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVEYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDSREPELNEAIPNDERDTTMPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERDRQIAEIGASLIKHW train_WT_idx003658 train +nadph CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O MRYIRLCIISLLATLPLAVHASPQPLEQIKLSESQLSGRVGMIEMDLASGRTLTAWRADERFPMMSTFKVVLCGAVLARVDAGDEQLERKIHYRQQDLVDYSPVSEKHLADGMTVGELCAAAITMSDNSAANLLLATVGGPAGLTAFLRQIGDNVTRLDRWETELNEALPGDARDTTTPASMAATLRKLLTSQRLSARSQRQLLQWMVDDRVAGPLIRSVLPAGWFIADKTGAGERGARGIVALLGPNNKAERIVVIYLRDTPASMAERNQQIAGIGAALIEHWQR train_WT_idx003659 train +deltamethrin O=C(O)C1=C(/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MRYIRLCIISLLATLPLAVHASPQPLEQIKLSESQLSGRVGMIEMDLASGRTLTAWRADERFPMMSTFKVVLCGAVLARVDAGDEQLERKIHYRQQDLVDYSPVSEKHLADGMTVGELCAAAITMSDNSAANLLLATVGGPAGLTAFLRQIGDNVTRLDRWETELNEALPGDARDTTTPASMAATLRKLLTSQRLSARSQRQLLQWMVDDRVAGPLIRSVLPAGWFIADKTGAGERGARGIVALLGPNNKAERIVVIYLRDTPASMAERNQQIAGIGAALIEHWQR train_WT_idx003660 train +esfenvalerate CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)CCC[C@@H](N)C(=O)O)[C@H]2SC1 MSIQHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVEYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDRWEPELNEAIPNDERDTTMPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW train_WT_idx003661 train +nadph C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(Oc3ccc(C(N)=O)cc3)S[C@H]12 MKNTLLKLGVCVSLLGITPFVSTISSVQAERTVEHKVIKNETGTISISQLNKNVWVHTELGYFSGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFKKRVTDVIITHAHADRIGGMKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQSVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYQILAGGCLVKSASSKDLGNVADAYVNEWSTSIENVLKRYGNINLVVPGHGEVGDRGLLLHTLDLLK train_WT_idx003662 train +esfenvalerate N=c1[nH]c(C(N=CO)C(O)=N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4cnns4)CS[C@H]23)cs1 MRSTLLAFALAVALPAAHTSAAEVPLPQLRAYTVDASWLQPMAPLQIADHTWQIGTEDLTALLVQTPDGAVLLDGGMPQMASHLLDNMKARGVTPRDLRLILLSHAHADHAGPVAELKRRTGAKVAANAESAVLLARGGSDDLHFGDGITYPPANADRIVMDGEVITVGGIVFTAHFMAGHTPGSTAWTWTDTRNGKPVRIAYADSLSAPGYQLQGNPRYPHLIEDYRRSFATVRALPCDVLLTPHPGASNWDYAAGARAGAKALTCKAYADAAEQKFDGQLAKETAGAR train_WT_idx003664 train +phenacetin CC1(C)S[C@@H]2[C@H](N=C(O)[C@@H](c3ccccc3)S(=O)(=O)O)C(=O)N2[C@H]1C(=O)O MMKGWMKCGLAGAVVLMASFWGGSVRAAGMSLTQVSGPVYVVEDNYYVQENSMVYFGAKGVTVVGATWTPDTARELHKLIKRVSRKPVLEVINTNYHTDRAGGNAYWKSIGAKVVSTRQTRDLMKSDWAEIVAFTRKGLPEYPDLPLVLPNVVHDGDFTLQEGKVRAFYAGPAHTPDGIFVYFPDEQVLYGNCILKEKLGNLSFADVKAYPQTLERLKAMKLPIKTVIGGHDSPLHGPELIDHYEALIKAAPQS train_WT_idx003665 train +2-amino-1-methyl-6-phenylimidazo[4,5-b]pyridine CCN1CCN(C(O)=N[C@@H](C(O)=N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O MRSTLLAFALAVALPAAHTSAAEVPLPQLRAYTVDASWLQPMAPLQIADHTWQIGTEDLTALLVQTPDGAVLLDGGMPQMASHLLDNMKARGVTPRDLRLILLSHAHADHAGPVAELKRRTGAKVAANAESAVLLARGGSDDLHFGDGITYPPANADRIVMDGEVITVGGIVFTAHFMAGHTPGSTAWTWTDTRNGKPVRIAYADSLSAPGYQLQGNPRYPHLIEDYRRSFATVRALPCDVLLTPHPGASNWDYAAGARAGAKALTCKAYADAAEQKFDGQLAKETAGAR train_WT_idx003666 train +retinol CCN1CCN(C(O)=N[C@@H](C(O)=N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O MKNTLLKLGVCVSLLGITPFVSTISSVQAERTVEHKVIKNETGTISISQLNKNVWVHTELGYFSGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFKKRVTDVIITHAHADRIGGMKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQSVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYQILAGGCLVKSASSKDLGNVADAYVNEWSTSIENVLKRYGNINLVVPGHGEVGDRGLLLHTLDLLK train_WT_idx003667 train +retinol CCN1CCN(C(O)=N[C@@H](C(O)=N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O MMKGWMKCGLAGAVVLMASFWGGSVRAAGMSLTQVSGPVYVVEDNYYVQENSMVYFGAKGVTVVGATWTPDTARELHKLIKRVSRKPVLEVINTNYHTDRAGGNAYWKSIGAKVVSTRQTRDLMKSDWAEIVAFTRKGLPEYPDLPLVLPNVVHDGDFTLQEGKVRAFYAGPAHTPDGIFVYFPDEQVLYGNCILKEKLGNLSFADVKAYPQTLERLKAMKLPIKTVIGGHDSPLHGPELIDHYEALIKAAPQS train_WT_idx003668 train +nadph CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)C3=CCC=CC3)C(=O)N2[C@H]1C(=O)O MMKGWMKCGLAGAVVLMASFWGGSVRAAGMSLTQVSGPVYVVEDNYYVQENSMVYFGAKGVTVVGATWTPDTARELHKLIKRVSRKPVLEVINTNYHTDRAGGNAYWKSIGAKVVSTRQTRDLMKSDWAEIVAFTRKGLPEYPDLPLVLPNVVHDGDFTLQEGKVRAFYAGPAHTPDGIFVYFPDEQVLYGNCILKEKLGNLSFADVKAYPQTLERLKAMKLPIKTVIGGHDSPLHGPELIDHYEALIKAAPQS train_WT_idx003669 train +7,12-dimethylbenzo[a]anthracene CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N=C(O)N3CCN=C3O)c3ccccc3)C(=O)N2[C@H]1C(=O)O MRSTLLAFALAVALPAAHTSAAEVPLPQLRAYTVDASWLQPMAPLQIADHTWQIGTEDLTALLVQTPDGAVLLDGGMPQMASHLLDNMKARGVTPRDLRLILLSHAHADHAGPVAELKRRTGAKVAANAESAVLLARGGSDDLHFGDGITYPPANADRIVMDGEVITVGGIVFTAHFMAGHTPGSTAWTWTDTRNGKPVRIAYADSLSAPGYQLQGNPRYPHLIEDYRRSFATVRALPCDVLLTPHPGASNWDYAAGARAGAKALTCKAYADAAEQKFDGQLAKETAGAR train_WT_idx003670 train +arachidonate N=C(O)c1cc[n+](CC2=C(C(=O)O)N3C(=O)[C@@H](N=C(O)[C@@H](c4ccccc4)S(=O)(=O)[O-])[C@H]3SC2)cc1 MRSTLLAFALAVALPAAHTSAAEVPLPQLRAYTVDASWLQPMAPLQIADHTWQIGTEDLTALLVQTPDGAVLLDGGMPQMASHLLDNMKARGVTPRDLRLILLSHAHADHAGPVAELKRRTGAKVAANAESAVLLARGGSDDLHFGDGITYPPANADRIVMDGEVITVGGIVFTAHFMAGHTPGSTAWTWTDTRNGKPVRIAYADSLSAPGYQLQGNPRYPHLIEDYRRSFATVRALPCDVLLTPHPGASNWDYAAGARAGAKALTCKAYADAAEQKFDGQLAKETAGAR train_WT_idx003671 train +fimasartan CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCC4)CS[C@H]12)c1csc(=N)[nH]1 MRSTLLAFALAVALPAAHTSAAEVPLPQLRAYTVDASWLQPMAPLQIADHTWQIGTEDLTALLVQTPDGAVLLDGGMPQMASHLLDNMKARGVTPRDLRLILLSHAHADHAGPVAELKRRTGAKVAANAESAVLLARGGSDDLHFGDGITYPPANADRIVMDGEVITVGGIVFTAHFMAGHTPGSTAWTWTDTRNGKPVRIAYADSLSAPGYQLQGNPRYPHLIEDYRRSFATVRALPCDVLLTPHPGASNWDYAAGARAGAKALTCKAYADAAEQKFDGQLAKETAGAR train_WT_idx003672 train +fimasartan CC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)[C@H](N)C3=CCC=CC3)[C@H]2SC1 MRSTLLAFALAVALPAAHTSAAEVPLPQLRAYTVDASWLQPMAPLQIADHTWQIGTEDLTALLVQTPDGAVLLDGGMPQMASHLLDNMKARGVTPRDLRLILLSHAHADHAGPVAELKRRTGAKVAANAESAVLLARGGSDDLHFGDGITYPPANADRIVMDGEVITVGGIVFTAHFMAGHTPGSTAWTWTDTRNGKPVRIAYADSLSAPGYQLQGNPRYPHLIEDYRRSFATVRALPCDVLLTPHPGASNWDYAAGARAGAKALTCKAYADAAEQKFDGQLAKETAGAR train_WT_idx003673 train +fimasartan CC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)[C@H](N)C3=CCC=CC3)[C@H]2SC1 MKNTLLKLGVCVSLLGITPFVSTISSVQAERTVEHKVIKNETGTISISQLNKNVWVHTELGYFSGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFKKRVTDVIITHAHADRIGGMKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQSVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYQILAGGCLVKSASSKDLGNVADAYVNEWSTSIENVLKRYGNINLVVPGHGEVGDRGLLLHTLDLLK train_WT_idx003674 train +nadph CO[C@@]1(N=C(O)C(C(=O)O)c2ccsc2)C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]21 MMKGWMKCGLAGAVVLMASFWGGSVRAAGMSLTQVSGPVYVVEDNYYVQENSMVYFGAKGVTVVGATWTPDTARELHKLIKRVSRKPVLEVINTNYHTDRAGGNAYWKSIGAKVVSTRQTRDLMKSDWAEIVAFTRKGLPEYPDLPLVLPNVVHDGDFTLQEGKVRAFYAGPAHTPDGIFVYFPDEQVLYGNCILKEKLGNLSFADVKAYPQTLERLKAMKLPIKTVIGGHDSPLHGPELIDHYEALIKAAPQS train_WT_idx003675 train +7-ethoxycoumarin CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MMKGWMKCGLAGAVVLMASFWGGSVRAAGMSLTQVSGPVYVVEDNYYVQENSMVYFGAKGVTVVGATWTPDTARELHKLIKRVSRKPVLEVINTNYHTDRAGGNAYWKSIGAKVVSTRQTRDLMKSDWAEIVAFTRKGLPEYPDLPLVLPNVVHDGDFTLQEGKVRAFYAGPAHTPDGIFVYFPDEQVLYGNCILKEKLGNLSFADVKAYPQTLERLKAMKLPIKTVIGGHDSPLHGPELIDHYEALIKAAPQS train_WT_idx003677 train +7-ethoxycoumarin C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12 MKNTLLKLGVCVSLLGITPFVSTISSVQAERTVEHKVIKNETGTISISQLNKNVWVHTELGYFSGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFKKRVTDVIITHAHADRIGGMKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQSVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYQILAGGCLVKSASSKDLGNVADAYVNEWSTSIENVLKRYGNINLVVPGHGEVGDRGLLLHTLDLLK train_WT_idx003678 train +9beta-pimara-7,15-diene C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12 MMKGWMKCGLAGAVVLMASFWGGSVRAAGMSLTQVSGPVYVVEDNYYVQENSMVYFGAKGVTVVGATWTPDTARELHKLIKRVSRKPVLEVINTNYHTDRAGGNAYWKSIGAKVVSTRQTRDLMKSDWAEIVAFTRKGLPEYPDLPLVLPNVVHDGDFTLQEGKVRAFYAGPAHTPDGIFVYFPDEQVLYGNCILKEKLGNLSFADVKAYPQTLERLKAMKLPIKTVIGGHDSPLHGPELIDHYEALIKAAPQS train_WT_idx003679 train +syn-stemod-13(17)-ene CC(O)=N/C=C/S(=O)C1=C(C(=O)O)N2C(=O)/C(=C(\C)CO)C2C1 MMKGWMKCGLAGAVVLMASFWGGSVRAAGMSLTQVSGPVYVVEDNYYVQENSMVYFGAKGVTVVGATWTPDTARELHKLIKRVSRKPVLEVINTNYHTDRAGGNAYWKSIGAKVVSTRQTRDLMKSDWAEIVAFTRKGLPEYPDLPLVLPNVVHDGDFTLQEGKVRAFYAGPAHTPDGIFVYFPDEQVLYGNCILKEKLGNLSFADVKAYPQTLERLKAMKLPIKTVIGGHDSPLHGPELIDHYEALIKAAPQS train_WT_idx003680 train +solavetivol CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MNVIIKAVVTASTLLMVSFSSFETSAQSPLLKEQIESIVIGKKATVGVAVWGPDDLEPLLINPFEKFPMQSVFKLHLAMLVLHQVDQGKLDLNQTVIVNRAKVLQNTWAPIMKAYQGDEFSVPVQQLLQYSVSHSDNVACDLLFELVGGPAALHDYIQSMGIKETAVVANEAQMHADDQVQYQNWTSMKGAAEILKKFEQKTQLSETSQALLWKWMVETTTGPERLKGLLPAGTVVAHKTGTSGIKAGKTAATNDLGIILLPDGRPLLVAVFVKDSAESSRTNEAIIAQVAQTAYQFELKKLSALSPN train_WT_idx003683 train +alpha-cedrene C[C@H]1[C@H](N=C(O)/C(=N\OC(C)(C)C(=O)O)c2csc(=N)[nH]2)C(=O)N1S(=O)(=O)O MNVIIKAVVTASTLLMVSFSSFETSAQSPLLKEQIESIVIGKKATVGVAVWGPDDLEPLLINPFEKFPMQSVFKLHLAMLVLHQVDQGKLDLNQTVIVNRAKVLQNTWAPIMKAYQGDEFSVPVQQLLQYSVSHSDNVACDLLFELVGGPAALHDYIQSMGIKETAVVANEAQMHADDQVQYQNWTSMKGAAEILKKFEQKTQLSETSQALLWKWMVETTTGPERLKGLLPAGTVVAHKTGTSGIKAGKTAATNDLGIILLPDGRPLLVAVFVKDSAESSRTNEAIIAQVAQTAYQFELKKLSALSPN train_WT_idx003686 train +vetispiradiene CC1(C)S[C@@H]2[C@H](N)C(=O)N2[C@H]1C(=O)O MILKNKRMLKIGICVGILGLSITSLEAFTGESLQVEAKEKTGQVKHKNQATHKEFSQLEKKFDARLGVYAIDTGTNQTISYRPNERFAFASTYKALAAGVLLQQNSIDSLNEVITYTKEDLVDYSPVTEKHVDTGMKLGEIAEAAVRSSDNTAGNILFNKIGGPKGYEKALRHMGDRITMSNRFETELNEAIPGDIRDTSTAKAIATNLKAFTVGNALPAEKRKILTEWMKGNATGDKLIRAGIPTDWVVGDKSGAGSYGTRNDIAVVWPPNSAPIIVLISSKDEKEAIYNDQLIAEATKVIVKGS train_WT_idx003687 train +fad CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MILKNKRMLKIGICVGILGLSITSLEAFTGESLQVEAKEKTGQVKHKNQATHKEFSQLEKKFDARLGVYAIDTGTNQTISYRPNERFAFASTYKALAAGVLLQQNSIDSLNEVITYTKEDLVDYSPVTEKHVDTGMKLGEIAEAAVRSSDNTAGNILFNKIGGPKGYEKALRHMGDRITMSNRFETELNEAIPGDIRDTSTAKAIATNLKAFTVGNALPAEKRKILTEWMKGNATGDKLIRAGIPTDWVVGDKSGAGSYGTRNDIAVVWPPNSAPIIVLISSKDEKEAIYNDQLIAEATKVIVKGS train_WT_idx003688 train +heme CC1(C)S[C@@H]2[C@H](N=C(O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O MILKNKRMLKIGICVGILGLSITSLEAFTGESLQVEAKEKTGQVKHKNQATHKEFSQLEKKFDARLGVYAIDTGTNQTISYRPNERFAFASTYKALAAGVLLQQNSIDSLNEVITYTKEDLVDYSPVTEKHVDTGMKLGEIAEAAVRSSDNTAGNILFNKIGGPKGYEKALRHMGDRITMSNRFETELNEAIPGDIRDTSTAKAIATNLKAFTVGNALPAEKRKILTEWMKGNATGDKLIRAGIPTDWVVGDKSGAGSYGTRNDIAVVWPPNSAPIIVLISSKDEKEAIYNDQLIAEATKVIVKGS train_WT_idx003689 train +progesterone CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MFKKRGRQTVLIAAVLAFFTASSPLLARTQGEPTQVQQKLAALEKQSGGRLGVALINTADRSQILYRGDERFAMCSTSKTMVAAAVLKQSETQHDILQQKMVIKKADLTNWNPVTEKYVDKEMTLAELSAATLQYSDNTAMNKLLEHLGGTSNVTAFARSIGDTTFRLDRKEPELNTAIPGDERDTTCPLAMAKSLHKLTLGDALAGAQRAQLVEWLKGNTTGGQSIRAGLPEGWVVGDKTGAGDYGTTNDIAVIWPEDRAPLILVTYFTQPQQDAKGRKDILAAAAKIVTEGL train_WT_idx003690 train +nadph CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O MFKKRGRQTVLIAAVLAFFTASSPLLARTQGEPTQVQQKLAALEKQSGGRLGVALINTADRSQILYRGDERFAMCSTSKTMVAAAVLKQSETQHDILQQKMVIKKADLTNWNPVTEKYVDKEMTLAELSAATLQYSDNTAMNKLLEHLGGTSNVTAFARSIGDTTFRLDRKEPELNTAIPGDERDTTCPLAMAKSLHKLTLGDALAGAQRAQLVEWLKGNTTGGQSIRAGLPEGWVVGDKTGAGDYGTTNDIAVIWPEDRAPLILVTYFTQPQQDAKGRKDILAAAAKIVTEGL train_WT_idx003691 train +17alpha-hydroxypregnenolone CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)Cc3cccs3)[C@H]2SC1 MFKKRGRQTVLIAAVLAFFTASSPLLARTQGEPTQVQQKLAALEKQSGGRLGVALINTADRSQILYRGDERFAMCSTSKTMVAAAVLKQSETQHDILQQKMVIKKADLTNWNPVTEKYVDKEMTLAELSAATLQYSDNTAMNKLLEHLGGTSNVTAFARSIGDTTFRLDRKEPELNTAIPGDERDTTCPLAMAKSLHKLTLGDALAGAQRAQLVEWLKGNTTGGQSIRAGLPEGWVVGDKTGAGDYGTTNDIAVIWPEDRAPLILVTYFTQPQQDAKGRKDILAAAAKIVTEGL train_WT_idx003693 train +nadph CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)CCC[C@@H](N)C(=O)O)[C@H]2SC1 MFKKRGRQTVLIAAVLAFFTASSPLLARTQGEPTQVQQKLAALEKQSGGRLGVALINTADRSQILYRGDERFAMCSTSKTMVAAAVLKQSETQHDILQQKMVIKKADLTNWNPVTEKYVDKEMTLAELSAATLQYSDNTAMNKLLEHLGGTSNVTAFARSIGDTTFRLDRKEPELNTAIPGDERDTTCPLAMAKSLHKLTLGDALAGAQRAQLVEWLKGNTTGGQSIRAGLPEGWVVGDKTGAGDYGTTNDIAVIWPEDRAPLILVTYFTQPQQDAKGRKDILAAAAKIVTEGL train_WT_idx003694 train +vitamin d3 COc1cccc(OC)c1C(O)=N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O MFKKRGRQTVLIAAVLAFFTASSPLLARTQGEPTQVQQKLAALEKQSGGRLGVALINTADRSQILYRGDERFAMCSTSKTMVAAAVLKQSETQHDILQQKMVIKKADLTNWNPVTEKYVDKEMTLAELSAATLQYSDNTAMNKLLEHLGGTSNVTAFARSIGDTTFRLDRKEPELNTAIPGDERDTTCPLAMAKSLHKLTLGDALAGAQRAQLVEWLKGNTTGGQSIRAGLPEGWVVGDKTGAGDYGTTNDIAVIWPEDRAPLILVTYFTQPQQDAKGRKDILAAAAKIVTEGL train_WT_idx003696 train +vitamin d3 C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12 MFKKRGRQTVLIAAVLAFFTASSPLLARTQGEPTQVQQKLAALEKQSGGRLGVALINTADRSQILYRGDERFAMCSTSKTMVAAAVLKQSETQHDILQQKMVIKKADLTNWNPVTEKYVDKEMTLAELSAATLQYSDNTAMNKLLEHLGGTSNVTAFARSIGDTTFRLDRKEPELNTAIPGDERDTTCPLAMAKSLHKLTLGDALAGAQRAQLVEWLKGNTTGGQSIRAGLPEGWVVGDKTGAGDYGTTNDIAVIWPEDRAPLILVTYFTQPQQDAKGRKDILAAAAKIVTEGL train_WT_idx003697 train +vitamin d3 CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)O MRSTLLAFALAVALPAAHTSAAEVPLPQLRAYTVDASWLQPMAPLQIADHTWQIGTEDLTALLVQTPDGAVLLDGGMPQMASHLLDNMKARGVTPRDLRLILLSHAHADHAGPVAELKRRTGAKVAANAESAVLLARGGSDDLHFGDGITYPPANADRIVMDGEVITVGGIVFTAHFMAGHTPGSTAWTWTDTRNGKPVRIAYADSLSAPGYQLQGNPRYPHLIEDYRRSFATVRALPCDVLLTPHPGASNWDYAAGARAGAKALTCKAYADAAEQKFDGQLAKETAGAR train_WT_idx003698 train +vitamin d2 O=C([O-])C1=C(C[n+]2ccccc2)CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MRSTLLAFALAVALPAAHTSAAEVPLPQLRAYTVDASWLQPMAPLQIADHTWQIGTEDLTALLVQTPDGAVLLDGGMPQMASHLLDNMKARGVTPRDLRLILLSHAHADHAGPVAELKRRTGAKVAANAESAVLLARGGSDDLHFGDGITYPPANADRIVMDGEVITVGGIVFTAHFMAGHTPGSTAWTWTDTRNGKPVRIAYADSLSAPGYQLQGNPRYPHLIEDYRRSFATVRALPCDVLLTPHPGASNWDYAAGARAGAKALTCKAYADAAEQKFDGQLAKETAGAR train_WT_idx003699 train +cholesterol CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=CCS[C@H]12)c1csc(=N)[nH]1 MRSTLLAFALAVALPAAHTSAAEVPLPQLRAYTVDASWLQPMAPLQIADHTWQIGTEDLTALLVQTPDGAVLLDGGMPQMASHLLDNMKARGVTPRDLRLILLSHAHADHAGPVAELKRRTGAKVAANAESAVLLARGGSDDLHFGDGITYPPANADRIVMDGEVITVGGIVFTAHFMAGHTPGSTAWTWTDTRNGKPVRIAYADSLSAPGYQLQGNPRYPHLIEDYRRSFATVRALPCDVLLTPHPGASNWDYAAGARAGAKALTCKAYADAAEQKFDGQLAKETAGAR train_WT_idx003700 train +cholesterol O=C(O)[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21 MRSTLLAFALAVALPAAHTSAAEVPLPQLRAYTVDASWLQPMAPLQIADHTWQIGTEDLTALLVQTPDGAVLLDGGMPQMASHLLDNMKARGVTPRDLRLILLSHAHADHAGPVAELKRRTGAKVAANAESAVLLARGGSDDLHFGDGITYPPANADRIVMDGEVITVGGIVFTAHFMAGHTPGSTAWTWTDTRNGKPVRIAYADSLSAPGYQLQGNPRYPHLIEDYRRSFATVRALPCDVLLTPHPGASNWDYAAGARAGAKALTCKAYADAAEQKFDGQLAKETAGAR train_WT_idx003701 train +l-tyrosine CO[C@@]1(N=C(O)C(C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21 MRSTLLAFALAVALPAAHTSAAEVPLPQLRAYTVDASWLQPMAPLQIADHTWQIGTEDLTALLVQTPDGAVLLDGGMPQMASHLLDNMKARGVTPRDLRLILLSHAHADHAGPVAELKRRTGAKVAANAESAVLLARGGSDDLHFGDGITYPPANADRIVMDGEVITVGGIVFTAHFMAGHTPGSTAWTWTDTRNGKPVRIAYADSLSAPGYQLQGNPRYPHLIEDYRRSFATVRALPCDVLLTPHPGASNWDYAAGARAGAKALTCKAYADAAEQKFDGQLAKETAGAR train_WT_idx003702 train +l-tyrosine CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MMRKSLCCALLLGISCSALATPVSEKQLAEVVANTITPLMKAQSVPGMAVAVIYQGKPHYYTFGKADIAANKPVTPQTLFELGSISKTFTGVLGGDAIARGEISLDDAVTRYWPQLTGKQWQGIRMLDLATYTAGGLPLQVPDEVTDNASLLRFYQNWQPQWKPGTTRLYANASIGLFGALAVKPSGMPYEQAMTTRVLKPLKLDHTWINVPKAEEAHYAWGYRDGKAVRVSPGMLDAQAYGVKTNVQDMANWVMANMAPENVADASLKQGIALAQSRYWRIGSMYQGLGWEMLNWPVEANTVVEGSDSKVALAPLPVAEVNPPAPPVKASWVHKTGSTGGFGSYVAFIPEKQIGIVMLANTSYPNPARVEAAYHILEALQ train_WT_idx003703 train +reduced glutathione CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(=N)[nH]1 MMRKSLCCALLLGISCSALATPVSEKQLAEVVANTITPLMKAQSVPGMAVAVIYQGKPHYYTFGKADIAANKPVTPQTLFELGSISKTFTGVLGGDAIARGEISLDDAVTRYWPQLTGKQWQGIRMLDLATYTAGGLPLQVPDEVTDNASLLRFYQNWQPQWKPGTTRLYANASIGLFGALAVKPSGMPYEQAMTTRVLKPLKLDHTWINVPKAEEAHYAWGYRDGKAVRVSPGMLDAQAYGVKTNVQDMANWVMANMAPENVADASLKQGIALAQSRYWRIGSMYQGLGWEMLNWPVEANTVVEGSDSKVALAPLPVAEVNPPAPPVKASWVHKTGSTGGFGSYVAFIPEKQIGIVMLANTSYPNPARVEAAYHILEALQ train_WT_idx003704 train +3-indoleacetaldoxime CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O MMRKSLCCALLLGISCSALATPVSEKQLAEVVANTITPLMKAQSVPGMAVAVIYQGKPHYYTFGKADIAANKPVTPQTLFELGSISKTFTGVLGGDAIARGEISLDDAVTRYWPQLTGKQWQGIRMLDLATYTAGGLPLQVPDEVTDNASLLRFYQNWQPQWKPGTTRLYANASIGLFGALAVKPSGMPYEQAMTTRVLKPLKLDHTWINVPKAEEAHYAWGYRDGKAVRVSPGMLDAQAYGVKTNVQDMANWVMANMAPENVADASLKQGIALAQSRYWRIGSMYQGLGWEMLNWPVEANTVVEGSDSKVALAPLPVAEVNPPAPPVKASWVHKTGSTGGFGSYVAFIPEKQIGIVMLANTSYPNPARVEAAYHILEALQ train_WT_idx003705 train +l-arginine O=C(O)C1=C(/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MILKNKRMLKIGICVGILGLSITSLEAFTGESLQVEAKEKTGQVKHKNQATHKEFSQLEKKFDARLGVYAIDTGTNQTISYRPNERFAFASTYKALAAGVLLQQNSIDSLNEVITYTKEDLVDYSPVTEKHVDTGMKLGEIAEAAVRSSDNTAGNILFNKIGGPKGYEKALRHMGDRITMSNRFETELNEAIPGDIRDTSTAKAIATNLKAFTVGNALPAEKRKILTEWMKGNATGDKLIRAGIPTDWVVGDKSGAGSYGTRNDIAVVWPPNSAPIIVLISSKDEKEAIYNDQLIAEATKVIVKGS train_WT_idx003706 train +testosterone CC1(C)S[C@@H]2[C@H](N=C(O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O MILKNKRMLKIGICVGILGLSITSLEAFTGESLQVEAKEKTGQVKHKNQATHKEFSQLEKKFDARLGVYAIDTGTNQTISYRPNERFAFASTYKALAAGVLLQQNSIDSLNEVITYTKEDLVDYSPVTEKHVDTGMKLGEIAEAAVRSSDNTAGNILFNKIGGPKGYEKALRHMGDRITMSNRFETELNEAIPGDIRDTSTAKAIATNLKAFTVGNALPAEKRKILTEWMKGNATGDKLIRAGIPTDWVVGDKSGAGSYGTRNDIAVVWPPNSAPIIVLISSKDEKEAIYNDQLIAEATKVIVKGS train_WT_idx003707 train +7-benzyloxyquinoline CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O MILKNKRMLKIGICVGILGLSITSLEAFTGESLQVEAKEKTGQVKHKNQATHKEFSQLEKKFDARLGVYAIDTGTNQTISYRPNERFAFASTYKALAAGVLLQQNSIDSLNEVITYTKEDLVDYSPVTEKHVDTGMKLGEIAEAAVRSSDNTAGNILFNKIGGPKGYEKALRHMGDRITMSNRFETELNEAIPGDIRDTSTAKAIATNLKAFTVGNALPAEKRKILTEWMKGNATGDKLIRAGIPTDWVVGDKSGAGSYGTRNDIAVVWPPNSAPIIVLISSKDEKEAIYNDQLIAEATKVIVKGS train_WT_idx003708 train +3,4',5-trihydroxystilbene C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12 MSKLSVFFIFLFCSIATAAESLPDLKIEKLDEGVYVHTSFEEVNGWGVVPKHGLVVLVNAEAYLIDTPFTAKDTEKLVTWFVERGYKIKGSISSHFHSDSTGGIEWLNSRSIPTYASELTNELLKKDGKVQATNSFSGVNYWLVKNKIEVFYPGPGHTPDNVVVWLPERKILFGGCFIKPYGLGNLGDANIEAWPKSAKLLKSKYGKAKLVVPSHSEVGDASLLKLTLEQAVKGLNESKKPSKPSN train_WT_idx003709 train +resveratroloside [Zn+2] MKKNTLLKVGLCVGLLGTIQFVSTISSVQASQKVEKTVIKNETGTISISQLNKNVWVHTELGSFNGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFQKRVTDVIITHAHADRIGGIKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQTVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYNILVGGCLVKSTSAKDLGNVADAYVNEWSTSIENVLKRYRNINAVVPGHGEVGDKGLLLHTLDLLK train_WT_idx003710 train +ent-cassa-12,15-diene CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MKKNTLLKVGLCVGLLGTIQFVSTISSVQASQKVEKTVIKNETGTISISQLNKNVWVHTELGSFNGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFQKRVTDVIITHAHADRIGGIKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQTVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYNILVGGCLVKSTSAKDLGNVADAYVNEWSTSIENVLKRYRNINAVVPGHGEVGDKGLLLHTLDLLK train_WT_idx003711 train +nadph CO[C@@]1(N=C(O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@@H]21 MSKLSVFFIFLFCSIATAAESLPDLKIEKLDEGVYVHTSFEEVNGWGVVPKHGLVVLVNAEAYLIDTPFTAKDTEKLVTWFVERGYKIKGSISSHFHSDSTGGIEWLNSRSIPTYASELTNELLKKDGKVQATNSFSGVNYWLVKNKIEVFYPGPGHTPDNVVVWLPERKILFGGCFIKPYGLGNLGDANIEAWPKSAKLLKSKYGKAKLVVPSHSEVGDASLLKLTLEQAVKGLNESKKPSKPSN train_WT_idx003712 train +trans-cinnamate O=C(O)C1=C(/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MSIQHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVEYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDRWEPELNEAIPNDERDTTMPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW train_WT_idx003714 train +nadph CC1(C)S[C@@H]2[C@H](N=C(O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O MSIQHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVEYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDRWEPELNEAIPNDERDTTMPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW train_WT_idx003715 train +nadph Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](N=C(O)Cn4cnnn4)[C@H]3SC2)s1 MFKTTLCALLITASCSTFAAPQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWGYADIAKKQPVTQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNGITLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANSSIGLFGALAVKPSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGYREGKAVHVSPGALDAEAYGVKSTIEDMARWVQSNLKPLDINEKTLQQGIQLAQSRYWQTGDMYQGLGWEMLDWPVNPDSIINGSDNKIALAARPVKAITPPTPAVRASWVHKTGATGGFGSYVAFIPEKELGIVMLANKNYPNPARVDAAWQILNALQ train_WT_idx003716 train +3alpha,7alpha-dihydroxy-5beta-cholestane CC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)[C@H](N)c3ccccc3)[C@H]2SC1 MFKTTLCALLITASCSTFAAPQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWGYADIAKKQPVTQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNGITLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANSSIGLFGALAVKPSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGYREGKAVHVSPGALDAEAYGVKSTIEDMARWVQSNLKPLDINEKTLQQGIQLAQSRYWQTGDMYQGLGWEMLDWPVNPDSIINGSDNKIALAARPVKAITPPTPAVRASWVHKTGATGGFGSYVAFIPEKELGIVMLANKNYPNPARVDAAWQILNALQ train_WT_idx003717 train +cholesterol CC1(C)S[C@@H]2[C@H](N=C(O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O MFKTTLCALLITASCSTFAAPQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWGYADIAKKQPVTQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNGITLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANSSIGLFGALAVKPSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGYREGKAVHVSPGALDAEAYGVKSTIEDMARWVQSNLKPLDINEKTLQQGIQLAQSRYWQTGDMYQGLGWEMLDWPVNPDSIINGSDNKIALAARPVKAITPPTPAVRASWVHKTGATGGFGSYVAFIPEKELGIVMLANKNYPNPARVDAAWQILNALQ train_WT_idx003719 train +l-phenylalanine C[C@H]1[C@H](N=C(O)/C(=N\OC(C)(C)C(=O)O)c2csc(=N)[nH]2)C(=O)N1S(=O)(=O)O MSIQHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVEYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDRWEPELNEAIPNDERDTTMPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW train_WT_idx003721 train +l-phenylalanine C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12 MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGDCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGCMLKDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP train_WT_idx003722 train +l-phenylalanine CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(=N)[nH]1 MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGDCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGCMLKDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP train_WT_idx003723 train +l-phenylalanine O=C([O-])C1=C(C[n+]2ccccc2)CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGDCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGCMLKDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP train_WT_idx003724 train +l-phenylalanine CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGDCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGCMLKDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP train_WT_idx003725 train +l-phenylalanine CCN1CCN(C(O)=N[C@@H](C(O)=N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGDCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGCMLKDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP train_WT_idx003726 train +l-phenylalanine O=C(O)C1=C(/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGDCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGCMLKDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP train_WT_idx003727 train +l-phenylalanine O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGDCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGCMLKDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP train_WT_idx003728 train +l-phenylalanine C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGDCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGCMLKDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP train_WT_idx003729 train +l-phenylalanine O=C(O)C1=C(/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MVTKRVQRMMFAAAACIPLLLGSAPLYAQTSAVQQKLAALEKSSGGRLGVALIDTADNTQVLYRGDERFPMCSTSKVMAAAAVLKQSETQKQLLNQPVEIKPADLVNYNPIAEKHVNGTMTLAELSAAALQYSDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTEPTLNTAIPGDPRDTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGLPTSWTVGDKTGSGDYGTTNDIAVIWPQGRAPLVLVTYFTQPQQNAESRRDVLASAARIIAEGL train_WT_idx003730 train +l-phenylalanine CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)Cc3cccs3)[C@H]2SC1 MVTKRVQRMMFAAAACIPLLLGSAPLYAQTSAVQQKLAALEKSSGGRLGVALIDTADNTQVLYRGDERFPMCSTSKVMAAAAVLKQSETQKQLLNQPVEIKPADLVNYNPIAEKHVNGTMTLAELSAAALQYSDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTEPTLNTAIPGDPRDTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGLPTSWTVGDKTGSGDYGTTNDIAVIWPQGRAPLVLVTYFTQPQQNAESRRDVLASAARIIAEGL train_WT_idx003731 train +l-phenylalanine CC/C=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@H]12)c1csc(=N)[nH]1 MVTKRVQRMMFAAAACIPLLLGSAPLYAQTSAVQQKLAALEKSSGGRLGVALIDTADNTQVLYRGDERFPMCSTSKVMAAAAVLKQSETQKQLLNQPVEIKPADLVNYNPIAEKHVNGTMTLAELSAAALQYSDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTEPTLNTAIPGDPRDTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGLPTSWTVGDKTGSGDYGTTNDIAVIWPQGRAPLVLVTYFTQPQQNAESRRDVLASAARIIAEGL train_WT_idx003732 train +6-methyltetrahydropterin C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12 MVTKRVQRMMFAAAACIPLLLGSAPLYAQTSAVQQKLAALEKSSGGRLGVALIDTADNTQVLYRGDERFPMCSTSKVMAAAAVLKQSETQKQLLNQPVEIKPADLVNYNPIAEKHVNGTMTLAELSAAALQYSDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTEPTLNTAIPGDPRDTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGLPTSWTVGDKTGSGDYGTTNDIAVIWPQGRAPLVLVTYFTQPQQNAESRRDVLASAARIIAEGL train_WT_idx003733 train +6-methyltetrahydropterin C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNS(N)(=O)=O)C3)[C@H](C)[C@H]12 MVTKRVQRMMFAAAACIPLLLGSAPLYAQTSAVQQKLAALEKSSGGRLGVALIDTADNTQVLYRGDERFPMCSTSKVMAAAAVLKQSETQKQLLNQPVEIKPADLVNYNPIAEKHVNGTMTLAELSAAALQYSDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTEPTLNTAIPGDPRDTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGLPTSWTVGDKTGSGDYGTTNDIAVIWPQGRAPLVLVTYFTQPQQNAESRRDVLASAARIIAEGL train_WT_idx003734 train +l-tryptophan CC(C)(O/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12)c1csc(=N)[nH]1)C(=O)[O-] MVTKRVQRMMFAAAACIPLLLGSAPLYAQTSAVQQKLAALEKSSGGRLGVALIDTADNTQVLYRGDERFPMCSTSKVMAAAAVLKQSETQKQLLNQPVEIKPADLVNYNPIAEKHVNGTMTLAELSAAALQYSDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTEPTLNTAIPGDPRDTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGLPTSWTVGDKTGSGDYGTTNDIAVIWPQGRAPLVLVTYFTQPQQNAESRRDVLASAARIIAEGL train_WT_idx003735 train +6-methyltetrahydropterin C[C@H]1[C@H](N=C(O)/C(=N\OC(C)(C)C(=O)O)c2csc(=N)[nH]2)C(=O)N1S(=O)(=O)O MVTKRVQRMMFAAAACIPLLLGSAPLYAQTSAVQQKLAALEKSSGGRLGVALIDTADNTQVLYRGDERFPMCSTSKVMAAAAVLKQSETQKQLLNQPVEIKPADLVNYNPIAEKHVNGTMTLAELSAAALQYSDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTEPTLNTAIPGDPRDTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGLPTSWTVGDKTGSGDYGTTNDIAVIWPQGRAPLVLVTYFTQPQQNAESRRDVLASAARIIAEGL train_WT_idx003736 train +6-methyltetrahydropterin O=C(O)[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21 MVTKRVQRMMFAAAACIPLLLGSAPLYAQTSAVQQKLAALEKSSGGRLGVALIDTADNTQVLYRGDERFPMCSTSKVMAAAAVLKQSETQKQLLNQPVEIKPADLVNYNPIAEKHVNGTMTLAELSAAALQYSDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTEPTLNTAIPGDPRDTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGLPTSWTVGDKTGSGDYGTTNDIAVIWPQGRAPLVLVTYFTQPQQNAESRRDVLASAARIIAEGL train_WT_idx003737 train +l-tyrosine CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)O MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGDCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGCMLKDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP train_WT_idx003738 train +fe2+ CCN1CCN(C(O)=N[C@@H](C(O)=N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGDCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGCMLKDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP train_WT_idx003741 train +l-phenylalanine CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c(=O)[nH]n3C)CS[C@H]12)c1csc(=N)[nH]1 MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGDCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGCMLKDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP train_WT_idx003742 train +l-tryptophan C=CC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)/C(=N\OCC(=O)O)c3csc(=N)[nH]3)[C@H]2SC1 MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGDCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGCMLKDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP train_WT_idx003743 train +l-tryptophan [Zn+2] MLKVISSLLVYMTASVMAVASPLAHSGEPSGEYPTVNEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEAEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSANVLYGGCAVHELSSTSAGNVADADLAEWPTSVERIQKHYPEAEVVIPGHGLPGGLDLLQHTANVVKAHKNRSVAE train_WT_idx003744 train +l-tryptophan CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MLKVISSLLFYMTASLMAVASPLAHSGESRGEYPTVSEIPVGEVRLYQIDDGVWSHIATHTFDGVVYPSNGLIVRDGDELLLIDTAWGTKNTVALLAEIEKQIGLPVTRSVSTHFHDDRVGGVDALRAAGVATYASPSTRRLAEAEGNEVPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSANVLYGGCAVLELSRTSAGNVADADLAEWPGSVERIQQHYPEAEVVIPGHGLPGGLDLLQHTANVVKAHTNRSVAE train_WT_idx003745 train +l-tryptophan CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O MLKVISSLLVYMTASVMAVASPLAHSGEPSGEYPTVNEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEAEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSANVLYGGCAVHELSSTSAGNVADADLAEWPTSVERIQKHYPEAEVVIPGHGLPGGLDLLQHTANVVKAHKNRSVAE train_WT_idx003746 train +l-tryptophan CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)Cc3cccs3)[C@H]2SC1 MLKVISSLLFYMTASLMAVASPLAHSGESRGEYPTVSEIPVGEVRLYQIDDGVWSHIATHTFDGVVYPSNGLIVRDGDELLLIDTAWGTKNTVALLAEIEKQIGLPVTRSVSTHFHDDRVGGVDALRAAGVATYASPSTRRLAEAEGNEVPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSANVLYGGCAVLELSRTSAGNVADADLAEWPGSVERIQQHYPEAEVVIPGHGLPGGLDLLQHTANVVKAHTNRSVAE train_WT_idx003749 train +l-tryptophan CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@H]12)c1ccco1 MLKVISSLLVYMTASVMAVASPLAHSGEPSGEYPTVNEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEAEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSANVLYGGCAVHELSSTSAGNVADADLAEWPTSVERIQKHYPEAEVVIPGHGLPGGLDLLQHTANVVKAHKNRSVAE train_WT_idx003750 train +l-tryptophan [Zn+2] MLKVISSLLFYMTASLMAVASPLAHSGESRGEYPTVSEIPVGEVRLYQIDDGVWSHIATHTFDGVVYPSNGLIVRDGDELLLIDTAWGTKNTVALLAEIEKQIGLPVTRSVSTHFHDDRVGGVDALRAAGVATYASPSTRRLAEAEGNEVPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSANVLYGGCAVLELSRTSAGNVADADLAEWPGSVERIQQHYPEAEVVIPGHGLPGGLDLLQHTANVVKAHTNRSVAE train_WT_idx003751 train +l-tryptophan CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(=N)[nH]1 MLKVISSLLVYMTASVMAVASPLAHSGEPSGEYPTVNEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEAEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSANVLYGGCAVHELSSTSAGNVADADLAEWPTSVERIQKHYPEAEVVIPGHGLPGGLDLLQHTANVVKAHKNRSVAE train_WT_idx003752 train +fe2+ CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(=N)[nH]1 MLKVISSLLFYMTASLMAVASPLAHSGESRGEYPTVSEIPVGEVRLYQIDDGVWSHIATHTFDGVVYPSNGLIVRDGDELLLIDTAWGTKNTVALLAEIEKQIGLPVTRSVSTHFHDDRVGGVDALRAAGVATYASPSTRRLAEAEGNEVPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSANVLYGGCAVLELSRTSAGNVADADLAEWPGSVERIQQHYPEAEVVIPGHGLPGGLDLLQHTANVVKAHTNRSVAE train_WT_idx003753 train +tetrahydrobiopterin CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(=N)[nH]1 MLKVISSLLFYMTASLMAVASPLAHSGESRGEYPTVSEIPVGEVRLYQIDDGVWSHIATHTFDGVVYPSNGLIVRDGDELLLIDTAWGTKNTVALLAEIEKQIGLPVTRSVSTHFHDDRVGGVDALRAAGVATYASPSTRRLAEAEGNEVPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSANVLYGGCAVLELSRTSAGNVADADLAEWPGSVERIQQHYPEAEVVIPGHGLPGGLDLLQHTANVVKAHTNRSVAE train_WT_idx003754 train +tetrahydrobiopterin C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12 MLKVISSLLVYMTASVMAVASPLAHSGEPSGEYPTVNEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEAEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSANVLYGGCAVHELSSTSAGNVADADLAEWPTSVERIQKHYPEAEVVIPGHGLPGGLDLLQHTANVVKAHKNRSVAE train_WT_idx003755 train +tetrahydrobiopterin CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O MKLLLYPLLLFLVIPAFAQADFEHAISDLEAHNQAKIGVALVSENGNLIQGYRANERFAMCSTFKLPLAALVLSRIDAGEENPERKLHYDSAFLEEYAPAAKRYVATGYMTVTEAIQSALQLSDNAAANLLLKEVGGPPLLTKYFRSLGDKVSRLDRIEPTLNTNTPGDERDTTTPMSMAQTVSKLIFGDTLTYKSKGQLRRLLIGNQTGDKTIRAGLPDSWVTGDKTGSCANGGRNDVAFFITTAGKKYVLSVYTNAPELQGEERALLIASVAKLARQYVVH train_WT_idx003757 train +tetrahydrobiopterin CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)O MKLLLYPLLLFLVIPAFAQADFEHAISDLEAHNQAKIGVALVSENGNLIQGYRANERFAMCSTFKLPLAALVLSRIDAGEENPERKLHYDSAFLEEYAPAAKRYVATGYMTVTEAIQSALQLSDNAAANLLLKEVGGPPLLTKYFRSLGDKVSRLDRIEPTLNTNTPGDERDTTTPMSMAQTVSKLIFGDTLTYKSKGQLRRLLIGNQTGDKTIRAGLPDSWVTGDKTGSCANGGRNDVAFFITTAGKKYVLSVYTNAPELQGEERALLIASVAKLARQYVVH train_WT_idx003758 train +tetrahydrobiopterin CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)Cc3cccs3)[C@H]2SC1 MKLLLYPLLLFLVIPAFAQADFEHAISDLEAHNQAKIGVALVSENGNLIQGYRANERFAMCSTFKLPLAALVLSRIDAGEENPERKLHYDSAFLEEYAPAAKRYVATGYMTVTEAIQSALQLSDNAAANLLLKEVGGPPLLTKYFRSLGDKVSRLDRIEPTLNTNTPGDERDTTTPMSMAQTVSKLIFGDTLTYKSKGQLRRLLIGNQTGDKTIRAGLPDSWVTGDKTGSCANGGRNDVAFFITTAGKKYVLSVYTNAPELQGEERALLIASVAKLARQYVVH train_WT_idx003760 train +tetrahydrobiopterin O=C([O-])C1=C(C[n+]2ccccc2)CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MKLLLYPLLLFLVIPAFAQADFEHAISDLEAHNQAKIGVALVSENGNLIQGYRANERFAMCSTFKLPLAALVLSRIDAGEENPERKLHYDSAFLEEYAPAAKRYVATGYMTVTEAIQSALQLSDNAAANLLLKEVGGPPLLTKYFRSLGDKVSRLDRIEPTLNTNTPGDERDTTTPMSMAQTVSKLIFGDTLTYKSKGQLRRLLIGNQTGDKTIRAGLPDSWVTGDKTGSCANGGRNDVAFFITTAGKKYVLSVYTNAPELQGEERALLIASVAKLARQYVVH train_WT_idx003761 train +tetrahydrobiopterin CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@H]12)c1ccco1 MKLLLYPLLLFLVIPAFAQADFEHAISDLEAHNQAKIGVALVSENGNLIQGYRANERFAMCSTFKLPLAALVLSRIDAGEENPERKLHYDSAFLEEYAPAAKRYVATGYMTVTEAIQSALQLSDNAAANLLLKEVGGPPLLTKYFRSLGDKVSRLDRIEPTLNTNTPGDERDTTTPMSMAQTVSKLIFGDTLTYKSKGQLRRLLIGNQTGDKTIRAGLPDSWVTGDKTGSCANGGRNDVAFFITTAGKKYVLSVYTNAPELQGEERALLIASVAKLARQYVVH train_WT_idx003762 train +tetrahydrobiopterin CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(=N)[nH]1 MKLLLYPLLLFLVIPAFAQADFEHAISDLEAHNQAKIGVALVSENGNLIQGYRANERFAMCSTFKLPLAALVLSRIDAGEENPERKLHYDSAFLEEYAPAAKRYVATGYMTVTEAIQSALQLSDNAAANLLLKEVGGPPLLTKYFRSLGDKVSRLDRIEPTLNTNTPGDERDTTTPMSMAQTVSKLIFGDTLTYKSKGQLRRLLIGNQTGDKTIRAGLPDSWVTGDKTGSCANGGRNDVAFFITTAGKKYVLSVYTNAPELQGEERALLIASVAKLARQYVVH train_WT_idx003763 train +tetrahydrobiopterin CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c(=O)[nH]n3C)CS[C@H]12)c1csc(=N)[nH]1 MKLLLYPLLLFLVIPAFAQADFEHAISDLEAHNQAKIGVALVSENGNLIQGYRANERFAMCSTFKLPLAALVLSRIDAGEENPERKLHYDSAFLEEYAPAAKRYVATGYMTVTEAIQSALQLSDNAAANLLLKEVGGPPLLTKYFRSLGDKVSRLDRIEPTLNTNTPGDERDTTTPMSMAQTVSKLIFGDTLTYKSKGQLRRLLIGNQTGDKTIRAGLPDSWVTGDKTGSCANGGRNDVAFFITTAGKKYVLSVYTNAPELQGEERALLIASVAKLARQYVVH train_WT_idx003764 train +tetrahydrobiopterin C[C@H]1[C@H](N=C(O)/C(=N\OC(C)(C)C(=O)O)c2csc(=N)[nH]2)C(=O)N1S(=O)(=O)O MKLLLYPLLLFLVIPAFAQADFEHAISDLEAHNQAKIGVALVSENGNLIQGYRANERFAMCSTFKLPLAALVLSRIDAGEENPERKLHYDSAFLEEYAPAAKRYVATGYMTVTEAIQSALQLSDNAAANLLLKEVGGPPLLTKYFRSLGDKVSRLDRIEPTLNTNTPGDERDTTTPMSMAQTVSKLIFGDTLTYKSKGQLRRLLIGNQTGDKTIRAGLPDSWVTGDKTGSCANGGRNDVAFFITTAGKKYVLSVYTNAPELQGEERALLIASVAKLARQYVVH train_WT_idx003766 train +tetrahydrobiopterin CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O MFKLLSKLLVYLTASIMAIASPLAFSVDSSGEYPTVSEIPVGEVRLYQIADGVWSHIATRSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEVEGSEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYPEAQFVIPGHGLPGGLDLLKHTTNVVKAHTNRSVVE train_WT_idx003767 train +cu2+ CO[C@@]1(N=C(O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@@H]21 MFKLLSKLLVYLTASIMAIASPLAFSVDSSGEYPTVSEIPVGEVRLYQIADGVWSHIATRSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEVEGSEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYPEAQFVIPGHGLPGGLDLLKHTTNVVKAHTNRSVVE train_WT_idx003769 train +cu2+ C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12 MFKLLSKLLVYLTASIMAIASPLAFSVDSSGEYPTVSEIPVGEVRLYQIADGVWSHIATRSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEVEGSEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYPEAQFVIPGHGLPGGLDLLKHTTNVVKAHTNRSVVE train_WT_idx003770 train +cu2+ C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12 MFKLLSKLLVYLTASIMAIASPLAFSVDSSGEYPTVSEIPVGEVRLYQIADGVWSHIATRSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEVEGSEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYPEAQFVIPGHGLPGGLDLLKHTTNVVKAHTNRSVVE train_WT_idx003771 train +cu2+ C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O MFKLLSKLLVYLTASIMAIASPLAFSVDSSGEYPTVSEIPVGEVRLYQIADGVWSHIATRSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEVEGSEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYPEAQFVIPGHGLPGGLDLLKHTTNVVKAHTNRSVVE train_WT_idx003772 train +cu2+ CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)Cc3cccs3)[C@H]2SC1 MMTQSIRRSMLTVMATLPLLFSSATLHAQANSVQQQLEALEKSSGGRLGVALINTADNSQILYRADERFAMCSTSKVMAAAAVLKQSESDKHLLNQRVEIKKSDLVNYNPIAEKHVNGTMTLAELGAAALQYSDNTAMNKLIAHLGGPDKVTAFARSLGDETFRLDRTEPTLNTAIPGDPRDTTTPLAMAQTLKNLTLGKALAETQRAQLVTWLKGNTTGSASIQAGLPKSWVVGDKTGSGDYGTTNDIAIIWPENHAPLVLVTYFTQPDQKAESRRDVLAAAAKIVTHGF train_WT_idx003773 train +o2 CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MNKGLHRKRLSKRLLLPMLLCLLAQQTQAVAAEQTKVSDVCSEVTAEGWQEVRRWDKLFESAGVKGSLLLWDQKRSLGLSNNLSRAAEGFIPASTFKLPSSLIALETGAVRDETSRFSWDGKVREIAVWNRDQSFRTAMKYSVVPVYQQLAREIGPKVMAAMVRQLEYGNQDIGGQADSFWLDGQLRITAFQQVDFLRQLHDNKLPVSERSQRIVKQMMLTEASTDYIIRAKTGYGVRRTPAIGWWVGWLELDDNTVYFAVNLDLASASQLPLRQQLVKQVLKQEQLLP train_WT_idx003774 train +1-aminocyclopropane-1-carboxylate CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O MNKGLHRKRLSKRLLLPMLLCLLAQQTQAVAAEQTKVSDVCSEVTAEGWQEVRRWDKLFESAGVKGSLLLWDQKRSLGLSNNLSRAAEGFIPASTFKLPSSLIALETGAVRDETSRFSWDGKVREIAVWNRDQSFRTAMKYSVVPVYQQLAREIGPKVMAAMVRQLEYGNQDIGGQADSFWLDGQLRITAFQQVDFLRQLHDNKLPVSERSQRIVKQMMLTEASTDYIIRAKTGYGVRRTPAIGWWVGWLELDDNTVYFAVNLDLASASQLPLRQQLVKQVLKQEQLLP train_WT_idx003775 train +l-ascorbate CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)O MNKGLHRKRLSKRLLLPMLLCLLAQQTQAVAAEQTKVSDVCSEVTAEGWQEVRRWDKLFESAGVKGSLLLWDQKRSLGLSNNLSRAAEGFIPASTFKLPSSLIALETGAVRDETSRFSWDGKVREIAVWNRDQSFRTAMKYSVVPVYQQLAREIGPKVMAAMVRQLEYGNQDIGGQADSFWLDGQLRITAFQQVDFLRQLHDNKLPVSERSQRIVKQMMLTEASTDYIIRAKTGYGVRRTPAIGWWVGWLELDDNTVYFAVNLDLASASQLPLRQQLVKQVLKQEQLLP train_WT_idx003776 train +l-noradrenaline CCN1CCN(C(O)=N[C@@H](C(O)=N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O MNKGLHRKRLSKRLLLPMLLCLLAQQTQAVAAEQTKVSDVCSEVTAEGWQEVRRWDKLFESAGVKGSLLLWDQKRSLGLSNNLSRAAEGFIPASTFKLPSSLIALETGAVRDETSRFSWDGKVREIAVWNRDQSFRTAMKYSVVPVYQQLAREIGPKVMAAMVRQLEYGNQDIGGQADSFWLDGQLRITAFQQVDFLRQLHDNKLPVSERSQRIVKQMMLTEASTDYIIRAKTGYGVRRTPAIGWWVGWLELDDNTVYFAVNLDLASASQLPLRQQLVKQVLKQEQLLP train_WT_idx003777 train +l-adrenaline CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)Cc3cccs3)[C@H]2SC1 MNKGLHRKRLSKRLLLPMLLCLLAQQTQAVAAEQTKVSDVCSEVTAEGWQEVRRWDKLFESAGVKGSLLLWDQKRSLGLSNNLSRAAEGFIPASTFKLPSSLIALETGAVRDETSRFSWDGKVREIAVWNRDQSFRTAMKYSVVPVYQQLAREIGPKVMAAMVRQLEYGNQDIGGQADSFWLDGQLRITAFQQVDFLRQLHDNKLPVSERSQRIVKQMMLTEASTDYIIRAKTGYGVRRTPAIGWWVGWLELDDNTVYFAVNLDLASASQLPLRQQLVKQVLKQEQLLP train_WT_idx003778 train +l-adrenaline O=C([O-])C1=C(C[n+]2ccccc2)CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MNKGLHRKRLSKRLLLPMLLCLLAQQTQAVAAEQTKVSDVCSEVTAEGWQEVRRWDKLFESAGVKGSLLLWDQKRSLGLSNNLSRAAEGFIPASTFKLPSSLIALETGAVRDETSRFSWDGKVREIAVWNRDQSFRTAMKYSVVPVYQQLAREIGPKVMAAMVRQLEYGNQDIGGQADSFWLDGQLRITAFQQVDFLRQLHDNKLPVSERSQRIVKQMMLTEASTDYIIRAKTGYGVRRTPAIGWWVGWLELDDNTVYFAVNLDLASASQLPLRQQLVKQVLKQEQLLP train_WT_idx003779 train +quercetin CC(C)(O/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12)c1csc(=N)[nH]1)C(=O)[O-] MNKGLHRKRLSKRLLLPMLLCLLAQQTQAVAAEQTKVSDVCSEVTAEGWQEVRRWDKLFESAGVKGSLLLWDQKRSLGLSNNLSRAAEGFIPASTFKLPSSLIALETGAVRDETSRFSWDGKVREIAVWNRDQSFRTAMKYSVVPVYQQLAREIGPKVMAAMVRQLEYGNQDIGGQADSFWLDGQLRITAFQQVDFLRQLHDNKLPVSERSQRIVKQMMLTEASTDYIIRAKTGYGVRRTPAIGWWVGWLELDDNTVYFAVNLDLASASQLPLRQQLVKQVLKQEQLLP train_WT_idx003780 train +4-tert-butylcatechol CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCC4)CS[C@H]12)c1csc(=N)[nH]1 MNKGLHRKRLSKRLLLPMLLCLLAQQTQAVAAEQTKVSDVCSEVTAEGWQEVRRWDKLFESAGVKGSLLLWDQKRSLGLSNNLSRAAEGFIPASTFKLPSSLIALETGAVRDETSRFSWDGKVREIAVWNRDQSFRTAMKYSVVPVYQQLAREIGPKVMAAMVRQLEYGNQDIGGQADSFWLDGQLRITAFQQVDFLRQLHDNKLPVSERSQRIVKQMMLTEASTDYIIRAKTGYGVRRTPAIGWWVGWLELDDNTVYFAVNLDLASASQLPLRQQLVKQVLKQEQLLP train_WT_idx003781 train +3,4-dihydroxyphenylacetate Cc1onc(-c2ccccc2)c1C(O)=N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O MNKGLHRKRLSKRLLLPMLLCLLAQQTQAVAAEQTKVSDVCSEVTAEGWQEVRRWDKLFESAGVKGSLLLWDQKRSLGLSNNLSRAAEGFIPASTFKLPSSLIALETGAVRDETSRFSWDGKVREIAVWNRDQSFRTAMKYSVVPVYQQLAREIGPKVMAAMVRQLEYGNQDIGGQADSFWLDGQLRITAFQQVDFLRQLHDNKLPVSERSQRIVKQMMLTEASTDYIIRAKTGYGVRRTPAIGWWVGWLELDDNTVYFAVNLDLASASQLPLRQQLVKQVLKQEQLLP train_WT_idx003782 train +3,4-dihydroxyphenyl propionic acid Cc1onc(-c2ccccc2Cl)c1C(O)=N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O MNKGLHRKRLSKRLLLPMLLCLLAQQTQAVAAEQTKVSDVCSEVTAEGWQEVRRWDKLFESAGVKGSLLLWDQKRSLGLSNNLSRAAEGFIPASTFKLPSSLIALETGAVRDETSRFSWDGKVREIAVWNRDQSFRTAMKYSVVPVYQQLAREIGPKVMAAMVRQLEYGNQDIGGQADSFWLDGQLRITAFQQVDFLRQLHDNKLPVSERSQRIVKQMMLTEASTDYIIRAKTGYGVRRTPAIGWWVGWLELDDNTVYFAVNLDLASASQLPLRQQLVKQVLKQEQLLP train_WT_idx003783 train +levisoprenaline C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12 MNKGLHRKRLSKRLLLPMLLCLLAQQTQAVAAEQTKVSDVCSEVTAEGWQEVRRWDKLFESAGVKGSLLLWDQKRSLGLSNNLSRAAEGFIPASTFKLPSSLIALETGAVRDETSRFSWDGKVREIAVWNRDQSFRTAMKYSVVPVYQQLAREIGPKVMAAMVRQLEYGNQDIGGQADSFWLDGQLRITAFQQVDFLRQLHDNKLPVSERSQRIVKQMMLTEASTDYIIRAKTGYGVRRTPAIGWWVGWLELDDNTVYFAVNLDLASASQLPLRQQLVKQVLKQEQLLP train_WT_idx003784 train +4-ethoxyphenol C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12 MNKGLHRKRLSKRLLLPMLLCLLAQQTQAVAAEQTKVSDVCSEVTAEGWQEVRRWDKLFESAGVKGSLLLWDQKRSLGLSNNLSRAAEGFIPASTFKLPSSLIALETGAVRDETSRFSWDGKVREIAVWNRDQSFRTAMKYSVVPVYQQLAREIGPKVMAAMVRQLEYGNQDIGGQADSFWLDGQLRITAFQQVDFLRQLHDNKLPVSERSQRIVKQMMLTEASTDYIIRAKTGYGVRRTPAIGWWVGWLELDDNTVYFAVNLDLASASQLPLRQQLVKQVLKQEQLLP train_WT_idx003785 train +phenol O=C(O)C1=C(/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MSIKHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVKYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLHCWEPELNEAIPNDERDTTTPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW train_WT_idx003786 train +l-tyrosine CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O MSIKHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVKYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLHCWEPELNEAIPNDERDTTTPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW train_WT_idx003787 train +4-tert-butylphenol CC1(C)S[C@@H]2[C@H](N=C(O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O MSIKHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVKYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLHCWEPELNEAIPNDERDTTTPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW train_WT_idx003788 train +4-tert-butylcatechol Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](N=C(O)Cn4cnnn4)[C@H]3SC2)s1 MSIKHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVKYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLHCWEPELNEAIPNDERDTTTPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW train_WT_idx003789 train +3,4-dihydroxyphenyl propionic acid CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(=N)[nH]1 MSIKHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVKYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLHCWEPELNEAIPNDERDTTTPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW train_WT_idx003790 train +l-dopa CC(C)(O/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12)c1csc(=N)[nH]1)C(=O)[O-] MSIKHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVKYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLHCWEPELNEAIPNDERDTTTPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW train_WT_idx003791 train +penicillin g N=C(O)OC[C@@H]1[C@H](N=C(O)/C(=N\OCC(=O)O)c2csc(=N)[nH]2)C(=O)N1S(=O)(=O)O MSIQHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDKLGARVGYIELDPNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVKYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDSWEPELNEAIPNDERDTTMPAAMRTTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRCALPAGWLIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW train_WT_idx003792 train +penicillin g CC(C)(O/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12)c1csc(=N)[nH]1)C(=O)[O-] MSIQHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDKLGARVGYIELDPNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVKYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDSWEPELNEAIPNDERDTTMPAAMRTTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRCALPAGWLIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW train_WT_idx003793 train +penicillin g CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@H]12)c1ccco1 MSIQHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDKLGARVGYIELDPNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVKYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDSWEPELNEAIPNDERDTTMPAAMRTTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRCALPAGWLIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW train_WT_idx003794 train +penicillin g CCN1CCN(C(O)=N[C@@H](C(O)=N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O MSIQHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDKLGARVGYIELDPNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVKYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDSWEPELNEAIPNDERDTTMPAAMRTTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRCALPAGWLIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW train_WT_idx003796 train +penicillin g CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MSIQHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDKLGARVGYIELDPNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVKYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDSWEPELNEAIPNDERDTTMPAAMRTTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRCALPAGWLIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW train_WT_idx003797 train +penicillin g CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MPGVDISFLKKSGRRTMAAAAVIALLGGCGADAGSEPATTAASTTAPSAATDAATAEFAALEQRFGARLGVYAVDTTSGAVVAYRADERFGMASTFKGLACGALLREHPLSSGYFDQVVRYSREEVVSYSPVTETRVDTGMTVAELCHATITVSDNTAGNQILKLLGGPAGFTAFLRSLGDEVSRLDRWETELNEVPPGEERDTTTPAAVAANYRALVLGDVLAEPERAQLRDWLVANTTGDQRIRAGVPAGWTVGDKTGGGSHGGNNDVAVAWTETGDPIVIALLSHRTDPAAKADNALLAEATRAVVTALR train_WT_idx003798 train +penicillin g CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(=N)[nH]1 MPGVDISFLKKSGRRTMAAAAVIALLGGCGADAGSEPATTAASTTAPSAATDAATAEFAALEQRFGARLGVYAVDTTSGAVVAYRADERFGMASTFKGLACGALLREHPLSSGYFDQVVRYSREEVVSYSPVTETRVDTGMTVAELCHATITVSDNTAGNQILKLLGGPAGFTAFLRSLGDEVSRLDRWETELNEVPPGEERDTTTPAAVAANYRALVLGDVLAEPERAQLRDWLVANTTGDQRIRAGVPAGWTVGDKTGGGSHGGNNDVAVAWTETGDPIVIALLSHRTDPAAKADNALLAEATRAVVTALR train_WT_idx003799 train +penicillin g CC1(C)S[C@@H]2[C@H](N=C(O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O MKLWFSTLKLKKAAAVLLFSCVALAGCANNQTNASQPAEKNEKTEMKDDFAKLEEQFDAKLGIFALDTGTNRTVAYRPDERFAFASTIKALTVGVLLQQKSIEDLNQRITYTRDDLVNYNPITEKHVDTGMTLKELADASLRYSDNAAQNLILKQIGGPESLKKELRKIGDEVTNPERFEPELNEVNPGETQDTSTARALVTSLRAFALEDKLPSEKRELLIDWMKRNTTGDALIRAGVPDGWEVADKTGAASYGTRNDIAIIWPPKGDPVVLAVLSSRDKKDAKYDDKLIAEATKVVMKALNMNGK train_WT_idx003800 train +ampicillin O=C(O)C1=C(/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MKLWFSTLKLKKAAAVLLFSCVALAGCANNQTNASQPAEKNEKTEMKDDFAKLEEQFDAKLGIFALDTGTNRTVAYRPDERFAFASTIKALTVGVLLQQKSIEDLNQRITYTRDDLVNYNPITEKHVDTGMTLKELADASLRYSDNAAQNLILKQIGGPESLKKELRKIGDEVTNPERFEPELNEVNPGETQDTSTARALVTSLRAFALEDKLPSEKRELLIDWMKRNTTGDALIRAGVPDGWEVADKTGAASYGTRNDIAIIWPPKGDPVVLAVLSSRDKKDAKYDDKLIAEATKVVMKALNMNGK train_WT_idx003801 train +ampicillin CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MRNRGFGRRELLVAMAMLVSVTGCARHASGARPASTTLPAGADLADRFAELERRYDARLGVYVPATGTTAAIEYRADERFAFCSTFKAPLVAAVLHQNPLTHLDKLITYTSDDIRSISPVAQQHVQTGMTIGQLCDAAIRYSDGTAANLLLADLGGPGGGTAAFTGYLRSLGDTVSRLDAEEPELNRDPPGDERDTTTPHAIALVLQQLVLGNALPPDKRALLTDWMARNTTGAKRIRAGFPADWKVIDKTGTGDYGRANDIAVVWSPTGVPYVVAVMSDRAGGGYDAEPREALLAEAATCVAGVLA train_WT_idx003802 train +ampicillin Cn1nnnc1SCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)[C@H](O)c3ccccc3)[C@H]2SC1 MRNRGFGRRELLVAMAMLVSVTGCARHASGARPASTTLPAGADLADRFAELERRYDARLGVYVPATGTTAAIEYRADERFAFCSTFKAPLVAAVLHQNPLTHLDKLITYTSDDIRSISPVAQQHVQTGMTIGQLCDAAIRYSDGTAANLLLADLGGPGGGTAAFTGYLRSLGDTVSRLDAEEPELNRDPPGDERDTTTPHAIALVLQQLVLGNALPPDKRALLTDWMARNTTGAKRIRAGFPADWKVIDKTGTGDYGRANDIAVVWSPTGVPYVVAVMSDRAGGGYDAEPREALLAEAATCVAGVLA train_WT_idx003803 train +ampicillin O=C(O)C1=C(/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MELPNIMHPVAKLSTALAAALMLSGCMPGEIRPTIGQQMETGDQRFGDLVFRQLAPNVWQHTSYLDMPGFGAVASNGLIVRDGGRVLVVDTAWTDDQTAQILNWIKQEINLPVALAVVTHAHQDKMGGMDALHAAGIATYANALSNQLAPQEGMVAAQHSLTFAANGWVEPATAPNFGPLKVFYPGPGHTSDNITVGIDGTDIAFGGCLIKDSKAKSLGNLGDADTEHYAASARAFGAAFPKASMIVMSHSAPDSRAAITHTARMADKLR train_WT_idx003804 train +penicillin n CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O MELPNIMHPVAKLSTALAAALMLSGCMPGEIRPTIGQQMETGDQRFGDLVFRQLAPNVWQHTSYLDMPGFGAVASNGLIVRDGGRVLVVDTAWTDDQTAQILNWIKQEINLPVALAVVTHAHQDKMGGMDALHAAGIATYANALSNQLAPQEGMVAAQHSLTFAANGWVEPATAPNFGPLKVFYPGPGHTSDNITVGIDGTDIAFGGCLIKDSKAKSLGNLGDADTEHYAASARAFGAAFPKASMIVMSHSAPDSRAAITHTARMADKLR train_WT_idx003805 train +ethyl hydroperoxide CO[C@@]1(N=C(O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@@H]21 MELPNIMHPVAKLSTALAAALMLSGCMPGEIRPTIGQQMETGDQRFGDLVFRQLAPNVWQHTSYLDMPGFGAVASNGLIVRDGGRVLVVDTAWTDDQTAQILNWIKQEINLPVALAVVTHAHQDKMGGMDALHAAGIATYANALSNQLAPQEGMVAAQHSLTFAANGWVEPATAPNFGPLKVFYPGPGHTSDNITVGIDGTDIAFGGCLIKDSKAKSLGNLGDADTEHYAASARAFGAAFPKASMIVMSHSAPDSRAAITHTARMADKLR train_WT_idx003807 train +guaiacol C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12 MELPNIMHPVAKLSTALAAALMLSGCMPGEIRPTIGQQMETGDQRFGDLVFRQLAPNVWQHTSYLDMPGFGAVASNGLIVRDGGRVLVVDTAWTDDQTAQILNWIKQEINLPVALAVVTHAHQDKMGGMDALHAAGIATYANALSNQLAPQEGMVAAQHSLTFAANGWVEPATAPNFGPLKVFYPGPGHTSDNITVGIDGTDIAFGGCLIKDSKAKSLGNLGDADTEHYAASARAFGAAFPKASMIVMSHSAPDSRAAITHTARMADKLR train_WT_idx003808 train +arachidonate CC(C)(O/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12)c1csc(=N)[nH]1)C(=O)[O-] MELPNIMHPVAKLSTALAAALMLSGCMPGEIRPTIGQQMETGDQRFGDLVFRQLAPNVWQHTSYLDMPGFGAVASNGLIVRDGGRVLVVDTAWTDDQTAQILNWIKQEINLPVALAVVTHAHQDKMGGMDALHAAGIATYANALSNQLAPQEGMVAAQHSLTFAANGWVEPATAPNFGPLKVFYPGPGHTSDNITVGIDGTDIAFGGCLIKDSKAKSLGNLGDADTEHYAASARAFGAAFPKASMIVMSHSAPDSRAAITHTARMADKLR train_WT_idx003809 train +arachidonate N=C(N)NCCC[C@H](N)C(=O)O MKPISIIGVPMDLGQTRRGVDMGPSAMRYAGVIERLERLHYDIEDLGDIPIGKAERLHEQGDSRLRNLKAVAEANEKLAAAVDQVVQRGRFPLVLGGDHSIAIGTLAGVAKHYERLGVIWYDAHGDVNTAETSPSGNIHGMPLAASLGFGHPALTQIGGYSPKIKPEHVVLIGVRSLDEGEKKFIREKGIKIYTMHEVDRLGMTRVMEETIAYLKERTDGVHLSLDLDGLDPSDAPGVGTPVIGGLTYRESHLAMEMLAEAQIITSAEFVEVNPILDERNKTASVAVALMGSLFGEKLM train_WT_idx003810 train +arachidonate N=C(N)NCCC[C@H](N)C(=O)O MSSKPQSIGVIGAPFSKGQPRGGVEEGPTVLRKAGLLEKLKELECDVKDYGDLSFADNLDDSPFQIVKNPRCVGKASEKLADVVAEVKKTGRISLVLGGDHSLAIGSISGHARVHPDLCVIWVDAHTDINTPLTTKTGNLHGQPVSFLLKELKEKMPEVPGFYWVAPCISAKDIVYIGLRDVDPGEHYILKTLGIKYFSMTEVDKLGIGKVMEETFSYLLGRKKRPIHLSFDVDGLDPSFTPATGTPVQGGLTYREGLYITEEIYKTGLLSGLDIMEVNPSLGKTPEEVTRTVNTTVAITMACFGVAREGNHKPIDYLSPPK train_WT_idx003811 train +arachidonate NCCC[C@H](N)C(=O)O MSSKPQSIGVIGAPFSKGQPRGGVEEGPTVLRKAGLLEKLKELECDVKDYGDLSFADNLDDSPFQIVKNPRCVGKASEKLADVVAEVKKTGRISLVLGGDHSLAIGSISGHARVHPDLCVIWVDAHTDINTPLTTKTGNLHGQPVSFLLKELKEKMPEVPGFYWVAPCISAKDIVYIGLRDVDPGEHYILKTLGIKYFSMTEVDKLGIGKVMEETFSYLLGRKKRPIHLSFDVDGLDPSFTPATGTPVQGGLTYREGLYITEEIYKTGLLSGLDIMEVNPSLGKTPEEVTRTVNTTVAITMACFGVAREGNHKPIDYLSPPK train_WT_idx003812 train +arachidonate N=C(N)NCCC[C@@H](N)C(=O)O MSSKPQSIGVIGAPFSKGQPRGGVEEGPTVLRKAGLLEKLKELECDVKDYGDLSFADNLDDSPFQIVKNPRCVGKASEKLADVVAEVKKTGRISLVLGGDHSLAIGSISGHARVHPDLCVIWVDAHTDINTPLTTKTGNLHGQPVSFLLKELKEKMPEVPGFYWVAPCISAKDIVYIGLRDVDPGEHYILKTLGIKYFSMTEVDKLGIGKVMEETFSYLLGRKKRPIHLSFDVDGLDPSFTPATGTPVQGGLTYREGLYITEEIYKTGLLSGLDIMEVNPSLGKTPEEVTRTVNTTVAITMACFGVAREGNHKPIDYLSPPK train_WT_idx003814 train +arachidonate N=C(N)NCCC[C@H](N)C(=O)O MSSKPKPIEIIGAPFSKGQPRGGVEKGPAALRKAGLVEKLKETEYNVRDHGDLAFVDVPNDSPFQIVKNPRSVGKANEQLAAVVAETQKNGTISVVLGGDHSMAIGSISGHARVHPDLCVIWVDAHTDINTPLTTSSGNLHGQPVAFLLKELKGKFPDVPGFSWVTPCISAKDIVYIGLRDVDPGEHYIIKTLGIKYFSMTEVDKLGIGKVMEETFSYLLGRKKRPIHLSFDVDGLDPVFTPATGTPVVGGLSYREGLYITEEIYKTGLLSGLDIMEVNPTLGKTPEEVTRTVNTAVALTLSCFGTKREGNHKPETDYLKPPK train_WT_idx003815 train +hercynine CC(C)[C@H](N)C(=O)O MSLRGSLSRLLQTRVHSILKKSVHSVAVIGAPFSQGQKRKGVEHGPAAIREAGLMKRLSSLGCHLKDFGDLSFTPVPKDDLYNNLIVNPRSVGLANQELAEVVSRAVSDGYSCVTLGGDHSLAIGTISGHARHCPDLCVVWVDAHADINTPLTTSSGNLHGQPVSFLLRELQDKVPQLPGFSWIKPCISSASIVYIGLRDVDPPEHFILKNYDIQYFSMRDIDRLGIQKVMERTFDLLIGKRQRPIHLSFDIDAFDPTLAPATGTPVVGGLTYREGMYIAEEIHNTGLLSALDLVEVNPQLATSEEEAKTTANLAVDVIASSFGQTREGGHIVYDQLPTPSSPDESENQARVRI train_WT_idx003817 train +nadh N=C(O)NCCC[C@H](N)C(=O)O MSLRGSLSRLLQTRVHSILKKSVHSVAVIGAPFSQGQKRKGVEHGPAAIREAGLMKRLSSLGCHLKDFGDLSFTPVPKDDLYNNLIVNPRSVGLANQELAEVVSRAVSDGYSCVTLGGDHSLAIGTISGHARHCPDLCVVWVDAHADINTPLTTSSGNLHGQPVSFLLRELQDKVPQLPGFSWIKPCISSASIVYIGLRDVDPPEHFILKNYDIQYFSMRDIDRLGIQKVMERTFDLLIGKRQRPIHLSFDIDAFDPTLAPATGTPVVGGLTYREGMYIAEEIHNTGLLSALDLVEVNPQLATSEEEAKTTANLAVDVIASSFGQTREGGHIVYDQLPTPSSPDESENQARVRI train_WT_idx003819 train +fe3+ CC(C)C[C@H](N)C(=O)O MSLRGSLSRLLQTRVHSILKKSVHSVAVIGAPFSQGQKRKGVEHGPAAIREAGLMKRLSSLGCHLKDFGDLSFTPVPKDDLYNNLIVNPRSVGLANQELAEVVSRAVSDGYSCVTLGGDHSLAIGTISGHARHCPDLCVVWVDAHADINTPLTTSSGNLHGQPVSFLLRELQDKVPQLPGFSWIKPCISSASIVYIGLRDVDPPEHFILKNYDIQYFSMRDIDRLGIQKVMERTFDLLIGKRQRPIHLSFDIDAFDPTLAPATGTPVVGGLTYREGMYIAEEIHNTGLLSALDLVEVNPQLATSEEEAKTTANLAVDVIASSFGQTREGGHIVYDQLPTPSSPDESENQARVRI train_WT_idx003820 train +fe2+ N=CN[C@@H](CCC(=O)O)C(=O)O MSAIFAERALLPEGWARNVRFEISADGVLAEIRPDANADGAERLGGAVLPGMPNLHSHAFQRAMAGLAEVAGNPNDSFWTWRELMYRMVARLSPEQIEVIACQLYIEMLKAGYTAVAEFHYVHHDLDGRSYADPAELSLRISRAASAAGIGLTLLPVLYSHAGFGGQPASEGQRRFINGSEAYLELLQRLRAPLEAAGHSLGLCFHSLRAVTPQQIATVLAAGHDDLPVHIHIAEQQKEVDDCQAWSGRRPLQWLYENVAVDQRWCLVHATHADPAEVAAMARSGAVAGLCLSTEANLGDGIFPATDFLAQGGRLGIGSDSHVSLSVVEELRWLEYGQRLRDRKRNRLYRDDQPMIGRTLYDAALAGGAQALGQPIGSLAVGRRADLLVLDGNDPYLASAEGDALLNRWLFAGGDRQVRDVMVAGRWVVRDGRHAGEERSARAFVQVLGELLD train_WT_idx003822 train +xanthine CNC(=N)NCCC[C@H](N)C(=O)O MASLGHPATFGRATHVVVRALPESLAQQALRRTKGDEVDFARAERQHQLYVGVLGSKLGLQVVQLPADESLPDCVFVEDVAVVCEETALITRPGAPSRRKEADMMKEALEKLQLNIVEMKDENATLDGGDVLFTGREFFVGLSKRTNQRGAEILADTFKDYAVSTVPVVDALHLKSFCSMAGPNLIAIGSSESAQKALKIMQQMSDHRYDKLTVPDDTAANCIYLNIPSKGHVLLHRTPEEYPESAKVYEKLKDHMLIPVSNSELEKVDGLLTCSSVLINKKVDS train_WT_idx003824 train +xanthine N=C(N)NCCC[C@H](N)C(=O)O MSTEKTKLGVHSEAGKLRKVMVCSPGLAHQRLTPSNCDELLFDDVIWVNQAKRDHFDFVTKMRERGIDVLEMHNLLTETIQNPEALKWILDRKITADSVGLGLTSELRSWLESLEPRKLAEYLIGGVAADDLPASEGANILKMYREYLGHSSFLLPPLPNTQFTRDTTCWIYGGVTLNPMYWPARRQETLLTTAIYKFHPEFANAEFEIWYGDPDKDHGSSTLEGGDVMPIGNGVVLIGMGERSSRQAIGQVAQSLFAKGAAERVIVAGLPKSRAAMHLDTVFSFCDRDLVTVFPEVVKEIVPFSLRPDPSSPYGMNIRREEKTFLEVVAESLGLKKLRVVETGGNSFAAEREQWDDGNNVVCLEPGVVVGYDRNTYTNTLLRKAGVEVITISASELGRGRGGGHCMTCPIVRDPIDY train_WT_idx003825 train +nadh CNC(=N)NCCC[C@H](N)C(=O)O MSTEKTKLGVHSEAGKLRKVMVCSPGLAHQRLTPSNCDELLFDDVIWVNQAKRDHFDFVTKMRERGIDVLEMHNLLTETIQNPEALKWILDRKITADSVGLGLTSELRSWLESLEPRKLAEYLIGGVAADDLPASEGANILKMYREYLGHSSFLLPPLPNTQFTRDTTCWIYGGVTLNPMYWPARRQETLLTTAIYKFHPEFANAEFEIWYGDPDKDHGSSTLEGGDVMPIGNGVVLIGMGERSSRQAIGQVAQSLFAKGAAERVIVAGLPKSRAAMHLDTVFSFCDRDLVTVFPEVVKEIVPFSLRPDPSSPYGMNIRREEKTFLEVVAESLGLKKLRVVETGGNSFAAEREQWDDGNNVVCLEPGVVVGYDRNTYTNTLLRKAGVEVITISASELGRGRGGGHCMTCPIVRDPIDY train_WT_idx003826 train +nadph N=C(N)NCCCC(=O)O MDKNLHQPLGGNEMPRFGGIATMMRLPHVQSPAELDALDAAFVGVPLDIGTSLRSGTRFGPREIRAESVMIRPYNMATGAAPFDSLNVADIGDVAINTFNLLEAVRIIEQEYDRILGHGILPLTLGGDHTITLPILRAIKKKHGKVGLVHVDAHADVNDHMFGEKIAHGTTFRRAVEEDLLDCDRVVQIGLRAQGYTAEDFNWSRKQGFRVVQAEECWHKSLEPLMAEVREKVGGGPVYLSFDIDGIDPAWAPGTGTPEIGGLTTIQAMEIIRGCQGLDLIGCDLVEVSPPYDTTGNTSLLGANLLYEMLCVLPGVVRR train_WT_idx003828 train +cd2+ N=C(O)NC(NC(=N)O)C(=O)[O-] MYSATASNTFFLLSCFLLFCLLSAPSCVSMFSGIETGDLEKRDDLFPQILRDEAVARLYELGKVSDASGYLERTFLSPASMKAIDLIRKWMEDAGLRTWVDQMGNVHGRVDGANENAEALLIGSHMDTVVDAGMFDGSLGIVSAISAVKAMHVNGKLQKLKRPVEVIAFSDEEGVRFQTTFLGSGAIAGILPGTTLEISDKREVMIKDFLKENSMDITEESLLKLKYDPKSVWGYVEVHIEQGPVLEQVGFPLGVVKGIAGQTRLKVTVRGSQGHAGTVPMSMRQDPMAAAAEQIVVLESLCKHPEEYLSYDGHCSDSTVKSLSSSLVCTVGEISTWPSASNVIPGQVTYTVDIRAIDDLGREAVIYDLSKQIYQICDKRSVSCIIEHKHDAGAVICDSDLSSQLKSAAYSALKKMEGDIQDEVPTLMSGAGHDAMAISHLTKVGMLFVRCRGGISHSPQEHVLDNDVWAAGLATLSFLENLS train_WT_idx003829 train +dibromothymoquinone N=C(O)NC(NC(=N)O)C(=O)[O-] MSSATASNTFFLHSCFLLFCLLSAPSCVSMFSGIETGDLEKRDDLFPQILRDEAVARLYELGKVSDASGYLERTFLSPASMRAINLIRKWMEDAGLRTWVDQMGNVHGRVDGANANAEALLIGSHMDTVVDAGMFDGSLGIVSAISALKAMHVNGKLQKLKRPVEVIAFSDEEGVRFQTTFLGSGAIAGILPGTTLEISDKREVMIKDFLKENSIDITEESLLKLKYDPKSVWGYVEVHIEQGPVLEQVGFPLGVVKGIAGQTRLKVTVRGSQGHAGTVPMSMRQDPMAAAAEQIVVLESLCKHPEEYLSYDGHCSDSTVKSLSTSLVCTVGEISTWPSASNVIPGQVTYTVDIRAIDDLGREAVIYDLSKQIYQICDKRSVSCIIEHKHDAGAVICDSDLSSQLKSAAYSALKKMEGDIQDEVPTLMSGAGHDAMAISHLTKVGMLFVRCRGGISHSPQEHVLDNDVWAASLATLSFLENLS train_WT_idx003830 train +nadph N=C(O)NC(NC(=N)O)C(=O)[O-] MALLLSYPRRHPSIHLLILSAYALFLLPILDGLELGGDGLYREILRDETVLRLKELGKISDGEGYLERTFLSPASIRASAVIISWMKDAGLTTWIDQMGNIHGRFEPTNSTKEALLIGSHMDTVIDAGMYDGALGIISAISALKVLKVTGRLQRLTRPVEVIAFSDEEGVRFQTTFLGSAAVAGTLPESILQVSDKSGTTVQDVLKLNSLEGTANALGEVRYSPESVGSYVEVHIEQGPVLEALRYPLGVVKGIAGQTRLKVIINGSQGHAGTVPMKLRRDPMVAAAELVLTLETLCKEPNKFLTYDEECGCFTEESLAGLVCTVGELLTWPSASNVIPGQVNFTVDIRAMDDKVRETIVTSFSRLVLQRCDDRLVDCAVEQKHAAAATPCDAELTSRLERATRSTISSMAAGVRRAGGETPVLMSGAGHDAMAMARLTKVGMLFVRCRGGVSHSPEESVMDDDVWAAGLALVNFIDQNAVDAAAATAAES train_WT_idx003831 train +nadph NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1N=CO MAPGQLALFSVSDKTGLVEFARNLTALGLNLVASGGTAKALRDAGLAVRDVSELTGFPEMLGGRVKTLHPAVHAGILARNIPEDNADMARLDFNLIRVVACNLYPFVKTVASPGVTVEEAVEQIDIGGVTLLRAAAKNHARVTVVCEPEDYVVVSTEMQSSESKDTSLETRRQLALKAFTHTAQYDEAISDYFRKQYSKGVSQMPLRYGMNPHQTPAQLYTLQPKLPITVLNGAPGFINLCDALNAWQLVKELKEALGIPAAASFKHVSPAGAAVGIPLSEDEAKVCMVYDLYKTLTPISAAYARARGADRMSSFGDFVALSDVCDVPTAKIISREVSDGIIAPGYEEEALTILSKKKNGNYCVLQMDQSYKPDENEVRTLFGLHLSQKRNNGVVDKSLFSNVVTKNKDLPESALRDLIVATIAVKYTQSNSVCYAKNGQVIGIGAGQQSRIHCTRLAGDKANYWWLRHHPQVLSMKFKTGVKRAEISNAIDQYVTGTIGEDEDLIKWKALFEEVPELLTEAEKKEWVEKLTEVSISSDAFFPFRDNVDRAKRSGVAYIAAPSGSAADKVVIEACDELGIILAHTNLRLFHH train_WT_idx003832 train +nadph N=c1nc(O)c2nc(C=O)cnc2[nH]1 MSYSFMSPPNAARFVLSNATVPAVTVVGFTGPSSEGLMKADIVVADGLIKDILPAGTAPAELAKADMRDGMVWPTFADMHTHLDKGHIWERRANPDGSFMGALDAVRSDREANWSAADVRKRMEFSLRAAYAHGTSLIRTHLDSLAPQHRISFEVFSEVREAWKDKIALQAVALFPLDFMVDDAFFADLTTVVREAGGLLGGVTQMNPDIDAQLDKLIRAAAANGLDIDLHVDETEDREVLTLKAIAAAVLRNGFTGKVTAGHCCSLARQDENVAAATIDLVAKAGISIVALPMCNMYLQDRHPGRTPRWRGVTLLHELAAAGVPTAVASDNTRDPFYAYGDLDPVEVFREAVRILHLDHPLDTAARVVTTSPASILGRPDIGRIAVGGPADLVLFSARRWSEFLSRPQSDRVVLRKGKVIDRSLPDYRELDTVIGA train_WT_idx003833 train +nadph N=c1nc(O)c2nc(CNc3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1 MSYSFMSPPNAARFVLSNATVPAVTVVGFTGPSSEGLMKADIVVADGLIKDILPAGTAPAELAKADMRDGMVWPTFADMHTHLDKGHIWERRANPDGSFMGALDAVRSDREANWSAADVRKRMEFSLRAAYAHGTSLIRTHLDSLAPQHRISFEVFSEVREAWKDKIALQAVALFPLDFMVDDAFFADLTTVVREAGGLLGGVTQMNPDIDAQLDKLIRAAAANGLDIDLHVDETEDREVLTLKAIAAAVLRNGFTGKVTAGHCCSLARQDENVAAATIDLVAKAGISIVALPMCNMYLQDRHPGRTPRWRGVTLLHELAAAGVPTAVASDNTRDPFYAYGDLDPVEVFREAVRILHLDHPLDTAARVVTTSPASILGRPDIGRIAVGGPADLVLFSARRWSEFLSRPQSDRVVLRKGKVIDRSLPDYRELDTVIGA train_WT_idx003834 train +nadph N=c1nc(O)c2[nH]c(=O)cnc2[nH]1 MSYSFMSPPNAARFVLSNATVPAVTVVGFTGPSSEGLMKADIVVADGLIKDILPAGTAPAELAKADMRDGMVWPTFADMHTHLDKGHIWERRANPDGSFMGALDAVRSDREANWSAADVRKRMEFSLRAAYAHGTSLIRTHLDSLAPQHRISFEVFSEVREAWKDKIALQAVALFPLDFMVDDAFFADLTTVVREAGGLLGGVTQMNPDIDAQLDKLIRAAAANGLDIDLHVDETEDREVLTLKAIAAAVLRNGFTGKVTAGHCCSLARQDENVAAATIDLVAKAGISIVALPMCNMYLQDRHPGRTPRWRGVTLLHELAAAGVPTAVASDNTRDPFYAYGDLDPVEVFREAVRILHLDHPLDTAARVVTTSPASILGRPDIGRIAVGGPADLVLFSARRWSEFLSRPQSDRVVLRKGKVIDRSLPDYRELDTVIGA train_WT_idx003835 train +nadph N=c1nc(O)c2c([nH]1)NCC([C@H](O)[C@H](O)CO)=N2 MSYSFMSPPNAARFVLSNATVPAVTVVGFTGPSSEGLMKADIVVADGLIKDILPAGTAPAELAKADMRDGMVWPTFADMHTHLDKGHIWERRANPDGSFMGALDAVRSDREANWSAADVRKRMEFSLRAAYAHGTSLIRTHLDSLAPQHRISFEVFSEVREAWKDKIALQAVALFPLDFMVDDAFFADLTTVVREAGGLLGGVTQMNPDIDAQLDKLIRAAAANGLDIDLHVDETEDREVLTLKAIAAAVLRNGFTGKVTAGHCCSLARQDENVAAATIDLVAKAGISIVALPMCNMYLQDRHPGRTPRWRGVTLLHELAAAGVPTAVASDNTRDPFYAYGDLDPVEVFREAVRILHLDHPLDTAARVVTTSPASILGRPDIGRIAVGGPADLVLFSARRWSEFLSRPQSDRVVLRKGKVIDRSLPDYRELDTVIGA train_WT_idx003836 train +nadph N=c1nc(O)c2ncc(O)nc2[nH]1 MTTYDTQPSTLIRNAAAIMTGGRGTADDPSRVPGPDIRIVGDTIDAIGALAPRPGETIVDATDCVIYPAWVNTHHHLFQSLLKGEPAGLDATLTPWLAATPYRFRALFDERRFRLAARIGLIELARSGCATVADHNYVYYPGMPFDSSAILFEEAEKLGLRFVLLRGGATQTRQLEADLPTALRPETLDAYVADIERLAARYHDASPRAMRRVVMAPTTVLYSISPREMRETAAVARRLGLRMHSHLSETVGYQDSAYSMYGKSPVAFCGEHDWLGSDVWYAHLVKVDADEIALLAQTGTGVAHCPQSNGRLGSGICPVREMADAGVPVSIGVDGAASNEAADMISEVHMTWLAQRARLGMLAQPAYRGGSFEGGAGAASIAEVIHWGTAGGARVMGLDEVGKVAVGYAADIAVYRLDDPRYFGLHDPAIGPVASGGRPSVMALFSAGKRVVVDDLIEGVDIKELGGEARRVVRELLREVVV train_WT_idx003837 train +nadph N=c1nc(O)c2nc[nH]c2[nH]1 MCAAQMPPLAHIFRGTFVHSTWTCPMEVLRDHLLGVSDSGKIVFLEEASQQEKLAKEWCFKPCEIRELSHHEFFMPGLVDTHIHASQYSFAGSSIDLPLLEWLTKYTFPAEHRFQNIDFAEEVYTRVVRRTLKNGTTTACYFATIHTDSSLLLADITDKFGQRAFVGKVCMDLNDTFPEYKETTEESIKETERFVSEMLQKNYSRVKPIVTPRFSLSCSETLMGELGNIAKTRDLHIQSHISENRDEVEAVKNLYPSYKNYTSVYDKNNLLTNKTVMAHGCYLSAEELNVFHERGASIAHCPNSNLSLSSGFLNVLEVLKHEVKIGLGTDVAGGYSYSMLDAIRRAVMVSNILLINKVNEKSLTLKEVFRLATLGGSQALGLDGEIGNFEVGKEFDAILINPKASDSPIDLFYGDFFGDISEAVIQKFLYLGDDRNIEEVYVGGKQVVPFSSSV train_WT_idx003839 train +iodonitrotetrazolium Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O MIIGNCLILKDFSSEPFWGAVEIENGTIKRVLQGEVKVDLDLSGKLVMPALFNTHTHAPMTLLRGVAEDLSFEEWLFSKVLPIEDRLTEKMAYYGTILAQMEMARHGIAGFVDMYFHEEWIAKAVRDFGMRALLTRGLVDSNGDDGGRLEENLKLYNEWNGFEGRIFVGFGPHSPYLCSEEYLKRVFDTAKSLNAPVTIHLYETSKEEYDLEDILNIGLKEVKTIAAHCVHLPERYFGVLKDIPFFVSHNPASNLKLGNGIAPVQRMIEHGMKVTLGTDGAASNNSLNLFFEMRLASLLQKAQNPRNLDVNTCLKMVTYDGAQAMGFKSGKIEEGWNADLVVIDLDLPEMFPVQNIKNHLVHAFSGEVFATMVAGKWIYFDGEYPTIDSEEVKRELARIEKELYSS train_WT_idx003842 train +nadph CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MNCKNMDTSYEIINYLTKDELDIDLSCMDKKERYKIWKRLPKCELHCHLDVCFSVDFFLNVIRKYNIQPNMSDEEIIDYYLFSKPGKSLDEFVEKALRLTDIYIDYTVVEDLAKHAVFNKYKEGVVLMEFRYSPSFMSFKHNLDKDLIHEAIVKGLNEAVALLEYKIQVGLLCTGDGGLSHERMKEAAEFCIKHKKDFVGYDHAGHEVDLKPFKDIFDNIREEGISLSVHAGEDVSIPNLNSLYTAINLLHVKRIGHGIRVSESQELIDLVKEKDILLEVCPISNVLLNNVKSMDTHPIRMLYDAGVKVSVNSDDPGMFLTNITDNYEELYTHLNFTLADFMKMNLWAVQKSFVDPDIKNKIISKYF train_WT_idx003844 train +acetaldehyde CCN=c1nc(O)[nH]c(=NC(C)C)[nH]1 MTTTLYTGFHQLVTGDVAGTVLNGVDILVRDGEIIGLGPDLPRTLAPIGVGQEQGVEVVNCRGLTAYPGLINTHHHFFQAFVRNLAPLDWTQLDVLAWLRKIYPVFALVDEDCIYHSTVVSMAELIKHGCTTAFDHQYNYSRRGGPFLVDRQFDAANLLGLRFHAGRGCITLPMAEGSTIPDAMRESTDTFLADCERLVSRFHDPRPFAMQRVVVAPSSPVIAYPETFVESARLARHLGVSLHTHLGEGETPAMVARFGERSLDWCENRGFVGPDVWLAHGWEFTAADIARLAATGTGVAHCPAPVFLVGAEVTDIPAMAAAGVRVGFGVDGHASNDSSNLAECIRLAYLLQCLKASERQHPVPAPYDFLRMATQGGADCLNRPDLGALAVGRAADFFAVDLNRIEYIGANHDPRSLPAKVGFSGPVDMTVINGKVVWRNGEFPGLDEMELARAADGVFRRVIYGDPLVAALRRGTGVTPC train_WT_idx003846 train +coenzyme a O=P([O-])([O-])OP(=O)([O-])[O-] MDLSRIPAQPKAGLINVLIEIPAGSKNKYEFDKDMNCFALDRVLYSSVQYPYDYGFIPNTLADDGDPLDGMVIMDQPTFPGCVITARPIGMLEMIDGGDRDEKILCVPAKDPRYTYVKSINDLAGHRLDEIAEFFRSYKNLEKKVTEILGWKDVDAVLPLVEECVKNYK train_WT_idx003848 train +coenzyme a [Mg+2] MDLSRIPAQPKAGLINVLIEIPAGSKNKYEFDKDMNCFALDRVLYSSVQYPYDYGFIPNTLADDGDPLDGMVIMDQPTFPGCVITARPIGMLEMIDGGDRDEKILCVPAKDPRYTYVKSINDLAGHRLDEIAEFFRSYKNLEKKVTEILGWKDVDAVLPLVEECVKNYK train_WT_idx003849 train +nad+ O=P([O-])([O-])OP(=O)([O-])[O-] MDLSRIPAQPKPGVINILIEIAGGSQNKYEFDKDLEAFALDRVLYSSVKYPYDYGFVPNTLADDGDPLDGMVIIDEPTFPGCVIAARPIGFLEMIDGGDRDEKILAVPDKDPRYAHVKSLNDVAPHRLDEIAEFFRSYKNLEKKVTQILGWQDVDQVKALVDQSIKAYK train_WT_idx003850 train +nad+ O=P([O-])([O-])OP(=O)([O-])[O-] MDLSRIPPQPKAGILNVLIEIPAGSKNKYEFDKDLNAFALDRVLYSSVQYPYDYGFVPITNNLADDGDPLDGMVIMVPPTFPGVATARPIGMLQMVDGGDRDEKFLCVPAKDPRYTYVKSANDLAGHRLDEIFEFFRSYKNLFKKPTEFFGWKGDVAGLPLVEECVKNYYKTYCKNDHGK train_WT_idx003851 train +coenzyme a O=P([O-])([O-])OP(=O)([O-])[O-] XYAFGINGTXRI train_WT_idx003854 train +coenzyme a O=P([O-])([O-])OP(=O)([O-])[O-] MDTKLGLVEEEAAN train_WT_idx003855 train +coenzyme a O=P([O-])([O-])OP(=O)([O-])[O-] GGIAEMSGAEPDVRRITDRLDECGNSTKAFTKGFAVGSAALAGYLLFSSFMEEMSAQLPGKMEFRTVDLAKPEVFTAGLLGAAVVFLFASLAMTAVGRAAQQVVGEVRRQFREHPGIMSGTEKPEYERCVALVATAALRQMVLPGLLPVLAPILIGVVFREIGTLTAQPLLGLECAAGLLMVATITGVLMALFMNNAGGAWDNA train_WT_idx003856 train +l-aspartate 4-semialdehyde Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)C=O)[C@@H](O)[C@H]1O MGRVYYGGVERTYLYRGRILNLALEGRYEIVEHKPAVAVIALREGRMLFVRQMRPAVGLAPLEIPAGLIEPGEDPLEAARRELAEETGLSGDLTYLFSYFVSPGFTDEKTHVFLAENLKEVEAHPDEDEAIEVVWMRPEEALERHQRGEVEFSATGLVGVLYYHAFLRGR train_WT_idx003857 train +phosphate [F-] MGRVYYGGVERTYLYRGRILNLALEGRYEIVEHKPAVAVIALREGRMLFVRQMRPAVGLAPLEIPAGLIEPGEDPLEAARRELAEETGLSGDLTYLFSYFVSPGFTDEKTHVFLAENLKEVEAHPDEDEAIEVVWMRPEEALERHQRGEVEFSATGLVGVLYYHAFLRGR train_WT_idx003858 train +phosphate [Mg+2] MGRVYYGGVERTYLYRGRILNLALEGRYEIVEHKPAVAVIALREGRMLFVRQMRPAVGLAPLEIPAGLIEPGEDPLEAARRELAEETGLSGDLTYLFSYFVSPGFTDEKTHVFLAENLKEVEAHPDEDEAIEVVWMRPEEALERHQRGEVEFSATGLVGVLYYHAFLRGR train_WT_idx003859 train +nadp+ [Mg+2] MSASSSSTNPMSREDATTLLPSVQDKYGGVMTEMTHPMDPSLFSTLLRSSLSTWTLQGKKGVWIKLPKQLIGLAETAVKEGFWFHHAEKDYLMLVYWIPKEDDTLPANASHRVGIGAFVINHNKEVLVVQEKTGRFQGQGIWKFPTGVVNEGEDIHDGSVREVKEETGVDTEFDQILAFRQTHKAFFGKSDLFFVCMLKPLSLEINAQESEIEAAQWMPWEEYINQPFVQNYELLRYMTDICSAKTNGDYEGFTPLRVSAPDQQGNLYYNTRDLHSRN train_WT_idx003860 train +phosphate O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MPIVVTQAHIDRVGIAADLLDASPVSLQVLGRPTAINTVVIKTYIAAVMELASKQGGSLAGVDIRPSVLLKDTAIFTKPKAKSADVESDVDVLDTGIYSVPGLARKPVTHRWPSEGIYSGVTALMGATGSGKSITLNEKLRPDVLIRWGEVAEAYDELDTAVHISTLDEMLIVCIGLGALGFNVAVDSVRPLLFRLKGAASAGGIVAVFYSLLTDISNLFTQYDCSVVMVVNPMVDAEKIEYVFGQVMASTVGAILCADGNVSRTMFRTNKGRIFNGAAPLAADTHMPSMDRPTSMKALDHTSIASVAPLERGSVDTDDRNSAPRRGANFSL train_WT_idx003862 train +phosphate [Mn+2] MADKPDPSSPADGPEPLFSFGVIADIQYADLEDGYNFQRSRRRYYRHSLVHLQGAIEDWNKESSMPCCVLQLGDIIDGYNAQYKVSEKSLELVMNTFQMLKVPVHHTWGNHEFYNFSRDYLANSKLNSKFLEDQIPQHPETTPSENYYAYHFVPFPKFRFILLDSYDLSVLGIDQFSPKYEQCMKILREHNPNVELNSPQGLSEPQYVQFNGGFSQEQLNWLNEVLTFSDANQEKVVIVSHLPIYPEASDSVCLAWNYVDALSIIWSHQCVVCFLAGHTHDGGYSEDPFGVHHVNLEGVIETAPDSQAFGTVHVYPDKMLLKGRGRVPDRIMNYKRE train_WT_idx003863 train +nadp+ [Mg+2] MGKLFEEKTIKTEQIFSGRVVKLQVDDVELPNGQTSKREIVRHPGAVAVIAITNENKIVMVEQYRKPLEKSIVEIPAGKLEKGEDPRVTALRELEEETGYECEQMEWLISFATSPGFADEIIHLYVAKGLSKKENAAGLDEDEFVDLIELTLDEALQYIKEKRIYDSKTVIAVQYLQLQEALKHK train_WT_idx003864 train +l-aspartate 4-semialdehyde N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSLYCRTFFRRKSFGCYRLLSTYVTKARYLFELKEDEEACRKAQKTGVFYLFHDLDPLLQASGHRYLVPRLSRAELEGLLGKFGQDSQRIEDSVLVGCSEQQEAWFALDLGLKSASSSRASLPKSEMEAELGGSFIKLRQALFQLNSVDSSLLFTAQALLRWHDGHQFCSKSGQPTQKNVAGSKRVCPSSKIIYYPQMAPVVITLVSDGARCLLARQSSFPKGLYSALAGFCDIGESVEETVHREVAEEVGLEVENIQYSASQHWPFPNSSLMIACHATVKPGHTEIQVNLKELEAAAWFSLDEVTTALRRKGSLALQPSEASPLLLPPKLAIAHHLIKKWVETRSCSSLAA train_WT_idx003867 train +l-aspartate 4-semialdehyde [Mg+2] MAQGLIEVERKFAPGPDTEERLQELGATLEHRVTFRDTYYDTSELSLMLSDHWLRQREGSGWELKCPGVTGVSGPHNEYVEVTSEAAIVAQLFELLGSGEQKPAGVAAVLGSLKLQEVASFITTRSSWKLALSGAHGQEPQLTIDLDSADFGYAVGEVEAMVHEKAEVPAALEKIITVSSMLGVPAQEEAPAKLMVYLQRFRPLDYQRLLEAASSGEATGDSAS train_WT_idx003868 train +phosphate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O MSFRFGQHLIKPSVVFLKTELSFALVNRKPVVPGHVLVCPLRPVERFHDLRPDEVADLFQTTQRVGTVVEKHFHGTSLTFSMQDGPEAGQTVKHVHVHVLPRKAGDFHRNDSIYEELQKHDKEDFPASWRSEEEMAAEAAALRVYFQ train_WT_idx003869 train +nad+ Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MIQSVRIKNFKNFKNTKIDGFTKLNIITGQNNAGKSNLLEALYYLVGKSMHPCTNVLEIYDNIRKEPLTSESKSLMFYGLDTKEEIQIVTTLDNNQTLDLQIKFIASENQKVIESQIIPTAEQTQMSSQLNFTLKKNNEEIYNDHLNIAKVPNFPPIPNQSGYNRQFKNFDSNQLQKLLPFESAVIIPSDVVYRQAHMIQAVSKICSNNQLEEELNKHLNQFDNNIQAISFNTNNQLKLKVKDIKEKVPLSVFGDGLKKYLHIVSAFMADNAKTIYIDEVENGLHFSRMRLLLKNTIDFINNNKDGNLQVFMTTHSQEFIEILDQVIREKDFAHQTKLFCLKQDDQYVIPRTYYGENLEYYFENEENLFG train_WT_idx003871 train +d-glyceraldehyde 3-phosphate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MEDRRESELKTFCSKNILVILGFSSIIAVIALLALGLTQNKPLPENVKFGIVLDAGSSHTSLYIYKWPAEKENDTGVVSQVEECKLKGPGISEFAKKLGEIDIYLEACMERARTVVPKSQHAETPVYLGATAGMRLLRMKNENLASKILSTVAESITRYPFDFQGARIITGQEEGAYGWITINYLLDKFIQKSGWFNLKPRKGDTQETYGALDLGGASTQITFVPQNQVLESPENTLHFRLYGKNYSVYTHSFLCYGKDQALLQKLTKDLKNTNGTIHEPCFHSGYQRRMNVSHLYEAPCTRRFLTSLPFPELEIQGTGDFQKCQQSIRPLFNTSYCPYSRCSFDGVFLPLPQGDFAAFSAFYYVMGFLNLTSEEGSFQSKVTSTLEAFCSRPWAELQMYFGDVKEKYLSEYCFSGTYILTLLLSGYHFTAETWKNIHFMGKVQSTSVGWTLGYMLNLTNMIPSEEPSSTRLSHSTYVFLMVLFSLILVIVVIIGLFVCHRPSYFWKDMV train_WT_idx003872 train +d-glyceraldehyde 3-phosphate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MRKRTLVSVLFLFSLLFLLPDQGRKLHANAEESSDDVTDPPKVEEKIGGHGGLSTDSDVVHRESESMSKKTLRSNAEKFEFQAEVSRLMDIIINSLYSNKDIFLRELISNASDALDKIRFLALTDKDVLGEGDTAKLEIQIKLDKAKKILSIRDRGIGMTKEDLIKNLGTIAKSGTSAFVEKMQSSGDLNLIGQFGVGFYSAYLVADYIEVISKHNDDSQYVWESKANGKFAVSEDTWNEPLGRGTEIRLHLRDEAGEYLEESKLKELVKRYSEFINFPISLWASKEVETEVPVEEDESADEETETTSTEEEKEEDAEEEDGEKKQKTKKVKETVYEWELLNDVKAIWLRSPKEVTEEEYTKFYHSLSKDFTDEKPMAWSHFNAEGDVEFKAVLYVPPKAPHDLYESYYNSNKANLKLYVRRVFISDEFDELLPKYLSFLKGLVDSDTLPLNVSREMLQQHSSLKTIKKKLIRKALDMIRKLAEEDPDEIHDDEKKDVEKSGENDEKKGQYTKFWNEFGKSVKLGIIEDAANRNRLAKLLRFETTKSDGKLTSLDQYIKRMKKSQKDIFYITGSSKEQLEKSPFLERLIKKGYEVIFFTDPVDEYLMQYLMDYEDKKFQNVSKEGLKVGKDSKDKELKEAFKELTKWWKGNLASENVDDVKISNRLADTPCVVVTSKFGWSANMERIMQSQTLSDANKQAYMRGKRVLEINPRHPIIKELKDRIASDPEDESVKETAQLMYQTALIESGFILTDPKDFAARIYNSVKSGLNISPDAVADEEIEAAEEPETSEATETKSDDLAGGLNIEAEPVEQQEENTKDEL train_WT_idx003873 train +glycerate 1,3-bisphosphate O=P(O)(O)OC1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)C(OP(=O)(O)OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O MGLYQAKNDEGSDPKSSSKIDDLIENEAEIIRLIKEDGKLLIDNGDGRDIHNIIQEDKLLSVEFNEVLKRFHGEEKSDIPRKEFDEDEDDGYDSNEHHQKTIEVMNTLNHVINKEVIPPENFSHVVGEIYRSSFPRQENFSFLHERLKLKSILVLIPEEYPQENLNFLKLTGIKLYQVGMSGNKEPFVNIPSHLLTKALEIVLNPANQPILIHCNRGKHRTGCLIGCIRKLQNWSLTMIFDEYRRFAFPKARALDQQFIEMYDDDEIKRIASKNNWLPLQW train_WT_idx003875 train +nadh Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MADKPDPSSPADGPEPLFSFGVIADIQYADLEDGYNFQRSRRRYYRHSLVHLQGAIEDWNKESSMPCCVLQLGDIIDGYNAQYKVSEKSLELVMNTFQMLKVPVHHTWGNHEFYNFSRDYLANSKLNSKFLEDQIPQHPETTPSENYYAYHFVPFPKFRFILLDSYDLSVLGIDQFSPKYEQCMKILREHNPNVELNSPQGLSEPQYVQFNGGFSQEQLNWLNEVLTFSDANQEKVVIVSHLPIYPEASDSVCLAWNYVDALSIIWSHQCVVCFLAGHTHDGGYSEDPFGVHHVNLEGVIETAPDSQAFGTVHVYPDKMLLKGRGRVPDRIMNYKRE train_WT_idx003876 train +nad+ N=c1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O3)c2[nH]1 MSTGEAIPRVAVVVFILNGNSILLGRRRSSIGNSTFALPGGHLEFGESFEECAAREVMEETGLKIEKMKLLTVTNNVFKEAPTPSHYVSVSIRAVLVDPSQEPKNMEPEKCEGWDWYDWENLPKPLFWPLEKLFGSGFNPFTHGGGD train_WT_idx003878 train +nad+ Nc1nc(O)nc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1 MGASRLYTLVLVLQPQRVLLGMKKRGFGAGRWNGFGGKVQEGETIEDGARRELQEESGLTVDALHKVGQIVFEFVGEPELMDVHVFCTDSIQGTPVESDEMRPCWFQLDQIPFKDMWPDDSYWFPLLLQKKKFHGYFKFQGQDTILDYTLREVDTV train_WT_idx003881 train +nad+ N=c1nc([O-])c2nc([O-])n([C@H]3C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)([O-])[O-])O3)c2[nH]1 MGASRLYTLVLVLQPQRVLLGMKKRGFGAGRWNGFGGKVQEGETIEDGARRELQEESGLTVDALHKVGQIVFEFVGEPELMDVHVFCTDSIQGTPVESDEMRPCWFQLDQIPFKDMWPDDSYWFPLLLQKKKFHGYFKFQGQDTILDYTLREVDTV train_WT_idx003882 train +nad+ O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MIINNVKLVLENEVVSGSLEVQNGEIRAFAESQSRLPEAMDGEGGWLLPGLIELHTDNLDKFFTPRPKVDWPAHSAMSSHDALMVASGITTVLDAVAIGDVRDGGDRLENLEKMINAIEETQKRGVNRAEHRLHLRCELPHHTTLPLFEKLVQREPVTLVSLMDHSPGQRQFANREKYREYYQGKYSLTDAQMQQYEEEQLALAARWSQPNRESIAALCRARKIALASHDDATHAHVAESHQLGSVIAEFPTTFEAAEASRKHGMNVLMGAPNIVRGGSHSGNVAASELAQLGLLDILSSDYYPASLLDAAFRVADDQSNRFTLPQAVKLVTKNPAQALNLQDRGVIGEGKRADLVLAHRKDNHIHIDHVWRQGKRVF train_WT_idx003885 train +nad+ CP(=O)(O)O[C@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MIINNVKLVLENEVVSGSLEVQNGEIRAFAESQSRLPEAMDGEGGWLLPGLIELHTDNLDKFFTPRPKVDWPAHSAMSSHDALMVASGITTVLDAVAIGDVRDGGDRLENLEKMINAIEETQKRGVNRAEHRLHLRCELPHHTTLPLFEKLVQREPVTLVSLMDHSPGQRQFANREKYREYYQGKYSLTDAQMQQYEEEQLALAARWSQPNRESIAALCRARKIALASHDDATHAHVAESHQLGSVIAEFPTTFEAAEASRKHGMNVLMGAPNIVRGGSHSGNVAASELAQLGLLDILSSDYYPASLLDAAFRVADDQSNRFTLPQAVKLVTKNPAQALNLQDRGVIGEGKRADLVLAHRKDNHIHIDHVWRQGKRVF train_WT_idx003886 train +nad+ O=P(O)(O)OP(=O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO MIINNVKLVLENEVVSGSLEVQNGEIRAFAESQSRLPEAMDGEGGWLLPGLIELHTDNLDKFFTPRPKVDWPAHSAMSSHDALMVASGITTVLDAVAIGDVRDGGDRLENLEKMINAIEETQKRGVNRAEHRLHLRCELPHHTTLPLFEKLVQREPVTLVSLMDHSPGQRQFANREKYREYYQGKYSLTDAQMQQYEEEQLALAARWSQPNRESIAALCRARKIALASHDDATHAHVAESHQLGSVIAEFPTTFEAAEASRKHGMNVLMGAPNIVRGGSHSGNVAASELAQLGLLDILSSDYYPASLLDAAFRVADDQSNRFTLPQAVKLVTKNPAQALNLQDRGVIGEGKRADLVLAHRKDNHIHIDHVWRQGKRVF train_WT_idx003887 train +nad+ Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(O)nc1=N MKMIEVVAAIIERDGKILLAQRPAQSDQAGLWEFAGGKVEPDESQRQALVRELREELGIEATVGEYVASHQREVSGRIIHLHAWHVPDFHGTLQAHEHQALVWCSPEEALQYPLAPADIPLLEAFMALRAARPAD train_WT_idx003889 train +nad+ CCCC(=O)OP(=O)(O)O MSMAEGDTLISVDYEIFGKVQGVFFRKYTQAEGKKLGLVGWVQNTDQGTVQGQLQGPASKVRHMQEWLETKGSPKSHIDRASFHNEKVIVKLDYTDFQIVK train_WT_idx003890 train +nad+ CC(=O)OP(=O)(O)O MSMAEGDTLISVDYEIFGKVQGVFFRKYTQAEGKKLGLVGWVQNTDQGTVQGQLQGPASKVRHMQEWLETKGSPKSHIDRASFHNEKVIVKLDYTDFQIVK train_WT_idx003891 train +nad+ O=P([O-])([O-])[O-] MKKWSDTEVFEMLKRMYARVYGLVQGVGFRKFVQIHAIRLGIKGYAKNLPDGSVEVVAEGYEEALSKLLERIKQGPPAAEVEKVDYSFSEYKGEFEDFETY train_WT_idx003892 train +nad+ N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 MIVVLVDPRRPTLVPVEAIEFLRGEVQYTEEMPVAVPWSLPAARSAHAGNDAPVLLSSDPNHPAVITRLAAGARLISAPDSQRGERLVDAVAMMDKLRTAGPWESEQTHDSLRRYLLEETYELLDAVRSGSVDQLREELGDLLLQVLFHARIAEDASQSPFTIDDVADTLMRKLGNRAPGVLAGESISLEDQLAQWEAAKASEKARKSVADDVHTGQPALALAQKVIQRAQKAGLPAHLIPDEITSVSVSADVDAENTLRTAVLDFIDRLRCAERAIAVARRGSNVAEQLDVTPLGVITEQEWLAHWPTAVNDSRGGSKKRKGMR train_WT_idx003893 train +nad+ Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1 MIVVLVDPRRPTLVPVEAIEFLRGEVQYTEEMPVAVPWSLPAARSAHAGNDAPVLLSSDPNHPAVITRLAAGARLISAPDSQRGERLVDAVAMMDKLRTAGPWESEQTHDSLRRYLLEETYELLDAVRSGSVDQLREELGDLLLQVLFHARIAEDASQSPFTIDDVADTLMRKLGNRAPGVLAGESISLEDQLAQWEAAKASEKARKSVADDVHTGQPALALAQKVIQRAQKAGLPAHLIPDEITSVSVSADVDAENTLRTAVLDFIDRLRCAERAIAVARRGSNVAEQLDVTPLGVITEQEWLAHWPTAVNDSRGGSKKRKGMR train_WT_idx003895 train +nad+ Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)nc1O MIVVLVDPRRPTLVPVEAIEFLRGEVQYTEEMPVAVPWSLPAARSAHAGNDAPVLLSSDPNHPAVITRLAAGARLISAPDSQRGERLVDAVAMMDKLRTAGPWESEQTHDSLRRYLLEETYELLDAVRSGSVDQLREELGDLLLQVLFHARIAEDASQSPFTIDDVADTLMRKLGNRAPGVLAGESISLEDQLAQWEAAKASEKARKSVADDVHTGQPALALAQKVIQRAQKAGLPAHLIPDEITSVSVSADVDAENTLRTAVLDFIDRLRCAERAIAVARRGSNVAEQLDVTPLGVITEQEWLAHWPTAVNDSRGGSKKRKGMR train_WT_idx003896 train +nad+ O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1 MIVVLVDPRRPTLVPVEAIEFLRGEVQYTEEMPVAVPWSLPAARSAHAGNDAPVLLSSDPNHPAVITRLAAGARLISAPDSQRGERLVDAVAMMDKLRTAGPWESEQTHDSLRRYLLEETYELLDAVRSGSVDQLREELGDLLLQVLFHARIAEDASQSPFTIDDVADTLMRKLGNRAPGVLAGESISLEDQLAQWEAAKASEKARKSVADDVHTGQPALALAQKVIQRAQKAGLPAHLIPDEITSVSVSADVDAENTLRTAVLDFIDRLRCAERAIAVARRGSNVAEQLDVTPLGVITEQEWLAHWPTAVNDSRGGSKKRKGMR train_WT_idx003897 train +nad+ [Mg+2] MNQIDRLLTIMQRLRDPENGCPWDKEQTFATIAPYTLEETYEVLDAIAREDFDDLRGELGDLLFQVVFYAQMAQEEGRFDFNDICAAISDKLERRHPHVFADSSAENSSEVLARWEQIKTEERAQKAQHSALDDIPRSLPALMRAQKIQKRCANVGFDWTTLGPVVDKVYEEIDEVMYEARQAVVDQAKLEEEMGDLLFATVNLARHLGTKAEIALQKANEKFERRFREVERIVAARGLEMTGVDLETMEEVWQQVKRQEIDL train_WT_idx003899 train +d-glyceraldehyde 3-phosphate O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1 MIVVLVDPRRPALVPVDAVEFLTGDVQYTEEMPVKVPWSLPSARPAYDGEDAPVLLSSDPEHPVVKARLAAGDRLIAAPEPQPGERLVDAVALMDKLRTSGPWESEQTHDSLRRYLLEETYELFDAVRSGNADELREELGDVLLQVLFHARIAEDAPHHPFSIDDVADALVRKLGNRVPAVLAGESISLDEQLAQWEERKAQEKKVKARASSMDDVPTGQPALALAQKVLARVSQAGLPAELIPASLTSVSVSADTDSENELRTAVLEFMDTVREVEAAVAAGRRGEDVPEELDVAPLGVISEDEWRAYWPGAESSASEAEPEE train_WT_idx003900 train +nad+ O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)C[C@@H]1O MAASLVGKKIVFVTGNAKKLEEVVQILGDKFPCTLVAQKIDLPEYQGEPDEISIQKCQEAVRQVQGPVLVEDTCLCFNALGGLPGPYIKWFLEKLKPEGLHQLLAGFEDKSAYALCTFALSTGDPSQPVRLFRGRTSGRIVAPRGCQDFGWDPCFQPDGYEQTYAEMPKAEKNAVSHRFRALLELQEYFGSLAA train_WT_idx003904 train +nad+ Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MERDGDQAGHGPRHGSAGNGRELESPAAASLLAPMDLGEEPLEKAERARPAKDPNTYKVLSLVLSVCVLTTILGCIFGLKPSCAKEVKSCKGRCFERTFSNCRCDAACVSLGNCCLDFQETCVEPTHIWTCNKFRCGEKRLSRFVCSCADDCKTHNDCCINYSSVCQDKKSWVEETCESIDTPECPAEFESPPTLLFSLDGFRAEYLHTWGGLLPVISKLKNCGTYTKNMRPMYPTKTFPNHYSIVTGLYPESHGIIDNKMYDPKMNASFSLKSKEKFNPLWYKGQPIWVTANHQEVKSGTYFWPGSDVEIDGILPDIYKVYNGSVPFEERILAVLEWLQLPSHERPHFYTLYLEEPDSSGHSHGPVSSEVIKALQKVDRLVGMLMDGLKDLGLDKCLNLILISDHGMEQGSCKKYVYLNKYLGDVNNVKVVYGPAARLRPTDVPETYYSFNYEALAKNLSCREPNQHFRPYLKPFLPKRLHFAKSDRIEPLTFYLDPQWQLALNPSERKYCGSGFHGSDNLFSNMQALFIGYGPAFKHGAEVDSFENIEVYNLMCDLLGLIPAPNNGSHGSLNHLLKKPIYNPSHPKEEGFLSQCPIKSTSNDLGCTCDPWIVPIKDFEKQLNLTTEDVDDIYHMTVPYGRPRILLKQHHVCLLQQQQFLTGYSLDLLMPLWASYTFLRNDQFSRDDFSNCLYQDLRIPLSPVHKCSYYKSNSKLSYGFLTPPRLNRVSNHIYSEALLTSNIVPMYQSFQVIWHYLHDTLLQRYAHERNGINVVSGPVFDFDYDGRYDSLEILKQNSRVIRSQEILIPTHFFIVLTSCKQLSETPLECSALESSAYILPHRPDNIESCTHGKRESSWVEELLTLHRARVTDVELITGLSFYQDRQESVSELLRLKTHLPIFSQED train_WT_idx003905 train +nad+ O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MERDGDQAGHGPRHGSAGNGRELESPAAASLLAPMDLGEEPLEKAERARPAKDPNTYKVLSLVLSVCVLTTILGCIFGLKPSCAKEVKSCKGRCFERTFSNCRCDAACVSLGNCCLDFQETCVEPTHIWTCNKFRCGEKRLSRFVCSCADDCKTHNDCCINYSSVCQDKKSWVEETCESIDTPECPAEFESPPTLLFSLDGFRAEYLHTWGGLLPVISKLKNCGTYTKNMRPMYPTKTFPNHYSIVTGLYPESHGIIDNKMYDPKMNASFSLKSKEKFNPLWYKGQPIWVTANHQEVKSGTYFWPGSDVEIDGILPDIYKVYNGSVPFEERILAVLEWLQLPSHERPHFYTLYLEEPDSSGHSHGPVSSEVIKALQKVDRLVGMLMDGLKDLGLDKCLNLILISDHGMEQGSCKKYVYLNKYLGDVNNVKVVYGPAARLRPTDVPETYYSFNYEALAKNLSCREPNQHFRPYLKPFLPKRLHFAKSDRIEPLTFYLDPQWQLALNPSERKYCGSGFHGSDNLFSNMQALFIGYGPAFKHGAEVDSFENIEVYNLMCDLLGLIPAPNNGSHGSLNHLLKKPIYNPSHPKEEGFLSQCPIKSTSNDLGCTCDPWIVPIKDFEKQLNLTTEDVDDIYHMTVPYGRPRILLKQHHVCLLQQQQFLTGYSLDLLMPLWASYTFLRNDQFSRDDFSNCLYQDLRIPLSPVHKCSYYKSNSKLSYGFLTPPRLNRVSNHIYSEALLTSNIVPMYQSFQVIWHYLHDTLLQRYAHERNGINVVSGPVFDFDYDGRYDSLEILKQNSRVIRSQEILIPTHFFIVLTSCKQLSETPLECSALESSAYILPHRPDNIESCTHGKRESSWVEELLTLHRARVTDVELITGLSFYQDRQESVSELLRLKTHLPIFSQED train_WT_idx003906 train +3-phospho-d-glyceroyl phosphate N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 MERDGDQAGHGPRHGSAGNGRELESPAAASLLAPMDLGEEPLEKAERARPAKDPNTYKVLSLVLSVCVLTTILGCIFGLKPSCAKEVKSCKGRCFERTFSNCRCDAACVSLGNCCLDFQETCVEPTHIWTCNKFRCGEKRLSRFVCSCADDCKTHNDCCINYSSVCQDKKSWVEETCESIDTPECPAEFESPPTLLFSLDGFRAEYLHTWGGLLPVISKLKNCGTYTKNMRPMYPTKTFPNHYSIVTGLYPESHGIIDNKMYDPKMNASFSLKSKEKFNPLWYKGQPIWVTANHQEVKSGTYFWPGSDVEIDGILPDIYKVYNGSVPFEERILAVLEWLQLPSHERPHFYTLYLEEPDSSGHSHGPVSSEVIKALQKVDRLVGMLMDGLKDLGLDKCLNLILISDHGMEQGSCKKYVYLNKYLGDVNNVKVVYGPAARLRPTDVPETYYSFNYEALAKNLSCREPNQHFRPYLKPFLPKRLHFAKSDRIEPLTFYLDPQWQLALNPSERKYCGSGFHGSDNLFSNMQALFIGYGPAFKHGAEVDSFENIEVYNLMCDLLGLIPAPNNGSHGSLNHLLKKPIYNPSHPKEEGFLSQCPIKSTSNDLGCTCDPWIVPIKDFEKQLNLTTEDVDDIYHMTVPYGRPRILLKQHHVCLLQQQQFLTGYSLDLLMPLWASYTFLRNDQFSRDDFSNCLYQDLRIPLSPVHKCSYYKSNSKLSYGFLTPPRLNRVSNHIYSEALLTSNIVPMYQSFQVIWHYLHDTLLQRYAHERNGINVVSGPVFDFDYDGRYDSLEILKQNSRVIRSQEILIPTHFFIVLTSCKQLSETPLECSALESSAYILPHRPDNIESCTHGKRESSWVEELLTLHRARVTDVELITGLSFYQDRQESVSELLRLKTHLPIFSQED train_WT_idx003907 train +nad+ N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1 MERDGDQAGHGPRHGSAGNGRELESPAAASLLAPMDLGEEPLEKAERARPAKDPNTYKVLSLVLSVCVLTTILGCIFGLKPSCAKEVKSCKGRCFERTFSNCRCDAACVSLGNCCLDFQETCVEPTHIWTCNKFRCGEKRLSRFVCSCADDCKTHNDCCINYSSVCQDKKSWVEETCESIDTPECPAEFESPPTLLFSLDGFRAEYLHTWGGLLPVISKLKNCGTYTKNMRPMYPTKTFPNHYSIVTGLYPESHGIIDNKMYDPKMNASFSLKSKEKFNPLWYKGQPIWVTANHQEVKSGTYFWPGSDVEIDGILPDIYKVYNGSVPFEERILAVLEWLQLPSHERPHFYTLYLEEPDSSGHSHGPVSSEVIKALQKVDRLVGMLMDGLKDLGLDKCLNLILISDHGMEQGSCKKYVYLNKYLGDVNNVKVVYGPAARLRPTDVPETYYSFNYEALAKNLSCREPNQHFRPYLKPFLPKRLHFAKSDRIEPLTFYLDPQWQLALNPSERKYCGSGFHGSDNLFSNMQALFIGYGPAFKHGAEVDSFENIEVYNLMCDLLGLIPAPNNGSHGSLNHLLKKPIYNPSHPKEEGFLSQCPIKSTSNDLGCTCDPWIVPIKDFEKQLNLTTEDVDDIYHMTVPYGRPRILLKQHHVCLLQQQQFLTGYSLDLLMPLWASYTFLRNDQFSRDDFSNCLYQDLRIPLSPVHKCSYYKSNSKLSYGFLTPPRLNRVSNHIYSEALLTSNIVPMYQSFQVIWHYLHDTLLQRYAHERNGINVVSGPVFDFDYDGRYDSLEILKQNSRVIRSQEILIPTHFFIVLTSCKQLSETPLECSALESSAYILPHRPDNIESCTHGKRESSWVEELLTLHRARVTDVELITGLSFYQDRQESVSELLRLKTHLPIFSQED train_WT_idx003908 train +nad+ Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](O)[C@H]1O MSFRFGQHLIKPSVVFLKTELSFALVNRKPVVPGHVLVCPLRPVERFRDMSPEEVADLFQAAQRVGTVVEKHFQGTSLTFSMQDGPEAGQTVKHVHVHILPRKAGDFHRNDSIYDALEKHDREDKDSPALWRSEEEMAAEAAALRVYFQ train_WT_idx003911 train +d-glyceraldehyde 3-phosphate O=[N+]([O-])c1ccc(OP(=O)(O)Oc2ccc([N+](=O)[O-])cc2)cc1 MSFRFGQHLIKPSVVFLKTELSFALVNRKPVVPGHVLVCPLRPVERFRDMSPEEVADLFQAAQRVGTVVEKHFQGTSLTFSMQDGPEAGQTVKHVHVHILPRKAGDFHRNDSIYDALEKHDREDKDSPALWRSEEEMAAEAAALRVYFQ train_WT_idx003913 train +d-glyceraldehyde 3-phosphate Cl.N=C(N)N MNDQTQFTERALTILTLAQKLASDHQHPQLQPIHILAAFIETPEDGSVPYLQNLIEKGRYDYDLFKKVVNRNLVRIPQQQPAPAEITPSYALGKVLQDAAKIQKQQKDSFIAQDHILFALFNDSSIQQIFKEAQVDIEAIKQQALELRGNTRIDSRGADTNTPLEYLSKYAIDMTEQARQGKLDPVIGREEEIRSTIRVLARRIKSNPCLIGEPGIGKTAIIEGVAQRIIDDDVPTILQGAKLFSLDLAALTAGAKYKGDFEERFKGVLKEIEESKTLIVLFIDEIHMLMGNGKDDAANILKPALSRGQLKVIGATTNNEYRSIVEKDGAFERRFQKIEVAEPSVRQTVAILRGLQPKYEIHHGVRILDSALVTAAQLAKRYLPYRRLPDSALDLVDISCAGVAVARDSKPEELDSKERQLQLIQVEIKALERDEDADSTTKDRLKLARQKEASLQEELEPLRQRYNEEKHGHEELTQAKKKLDELENKALDAERRYDTATAADLRYFAIPDIKKQIEKLEDQVAEEERRAGANSMIQNVVDSDTISETAARLTGIPVKKLSESENEKLIHMERDLSSEVVGQMDAIKAVSNAVRLSRSGLANPRQPASFLFLGLSGSGKTELAKKVAGFLFNDEDMMIRVDCSELSEKYAVSKLLGTTAGYVGYDEGGFLTNQLQYKPYSVLLFDEVEKAHPDVLTVMLQMLDDGRITSGQGKTIDCSNCIVIMTSNLGAEFINSQQGSKIQESTKNLVMGAVRQHFRPEFLNRISSIVIFNKLSRKAIHKIVDIRLKEIEERFEQNDKHYKLNLTQEAKDFLAKYGYSDDMGARPLNRLIQNEILNKLALRILKNEIKDKETVNVVLKKGKSRDENVPEEAEECLEVLPNHEATIGADTLGDDDNEDSMEIDDDLD train_WT_idx003915 train +3-phospho-d-glyceroyl phosphate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MAELSEQVQNLSINDNNENGYVPPHLRGKPRSARNNSSNYNNNNGGYNGGRGGGSFFSNNRRGGYGNGGFFGGNNGGSRSNGRSGGRWIDGKHVPAPRNEKAEIAIFGVPEDPNFQSSGINFDNYDDIPVDASGKDVPEPITEFTSPPLDGLLLENIKLARFTKPTPVQKYSVPIVANGRDLMACAQTGSGKTGGFLFPVLSESFKTGPSPQPESQGSFYQRKAYPTAVIMAPTRELATQIFDEAKKFTYRSWVKACVVYGGSPIGNQLREIERGCDLLVATPGRLNDLLERGKISLANVKYLVLDEADRMLDMGFEPQIRHIVEDCDMTPVGERQTLMFSATFPADIQHLARDFLSDYIFLSVGRVGSTSENITQKVLYVENQDKKSALLDLLSASTDGLTLIFVETKRMADQLTDFLIMQNFRATAIHGDRTQSERERALAAFRSGAATLLVATAVAARGLDIPNVTHVINYDLPSDVDDYVHRIGRTGRAGNTGLATAFFNSENSNIVKGLHEILTEANQEVPSFLKDAMMSAPGSRSNSRRGGFGRNNNRDYRKAGGASAGGWGSSRSRDNSFRGGSGWGSDSKSSGWGNSGGSNNSSWW train_WT_idx003916 train +3-phospho-d-glyceroyl phosphate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MTKEEIADKKRKVVDEEVIEKKKSKKHKKDKKDKKEKKDKKHKKHKKEKKGEKEVEVPEKESEKKPEPTSAVASEFYVQSEALTSLPQSDIDEYFKENEIAVEDSLDLALRPLLSFDYLSLDSSIQAEISKFPKPTPIQAVAWPYLLSGKDVVGVAETGSGKTFAFGVPAISHLMNDQKKRGIQVLVISPTRELASQIYDNLIVLTDKVGMQCCCVYGGVPKDEQRIQLKKSQVVVATPGRLLDLLQEGSVDLSQVNYLVLDEADRMLEKGFEEDIKNIIRETDASKRQTLMFTATWPKEVRELASTFMNNPIKVSIGNTDQLTANKRITQIVEVVDPRGKERKLLELLKKYHSGPKKNEKVLIFALYKKEAARVERNLKYNGYNVAAIHGDLSQQQRTQALNEFKSGKSNLLLATDVAARGLDIPNVKTVINLTFPLTVEDYVHRIGRTGRAGQTGTAHTLFTEQEKHLAGGLVNVLNGANQPVPEDLIKFGTHTKKKEHSAYGSFFKDVDLTKKPKKITFD train_WT_idx003917 train +phosphate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MAKKNRLNTTQRKTLRQKEDEYIENLKTKIDEYDPKITKAKFFKDLPISDPTLKGLRESSFIKLTEIQADSIPVSLQGHDVLAAAKTGSGKTLAFLVPVIEKLYREKWTEFDGLGALIISPTRELAMQIYEVLTKIGSHTSFSAGLVIGGKDVKFELERISRINILIGTPGRILQHLDQAVGLNTSNLQMLVLDEADRCLDMGFKKTLDAIVSTLSPSRQTLLFSATQSQSVADLARLSLTDYKTVGTHDVMDGSVNKEASTPETLQQFYIEVPLADKLDILFSFIKSHLKCKMIVFLSSSKQVHFVYETFRKMQPGISLMHLHGRQKQRARTETLDKFNRAQQVCLFATDVVARGIDFPAVDWVVQVDCPEDVDTYIHRVGRCARYGKKGKSLIMLTPQEQEAFLKRLNARKIEPGKLNIKQSKKKSIKPQLQSLLFKDPELKYLGQKAFISYVRSIYVQKDKQVFKFDELPTEEFAYSLGLPGAPKIKMKGMKTIEQAKERKNAPRQLAFLSKANEDGEVIEDKSKQPRTKYDKMFERKNQTILSEHYLNITKAQAQEDEDDDFISVKRKDHEINEAELPALTLPTSRRAQKKALSKKASLASKGNASKLIFDDEGEAHPVYELEDEEEFHKRGDAEVQKTEFLTKESAVMADIDNIDKQVAKEKKQEKKRKRLEAMRREMEAAMEEEISGDEEEGKTVAYLGTGNLSDDMSDGDMPDSEGHLKKKARTVDYSHGHNPSNSVDDDIIEVEEPQTLEDLESLTAKLIQG train_WT_idx003918 train +glycerate 1,3-bisphosphate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MDIFRVLTRGASVKKESGPKAKAADYSVINGNDENHKEDNNESQIVKELDFFRNKRIISKVEDDREKTTENDSPNKEEKSGNDDGLIKPVITNTVEASALRKSYKGNVSGIDIPLPIGSFEDLISRFSFDKRLLNNLIENGFTEPTPIQCECIPVALNNRDVLACGPTGSGKTLAFLIPLVQQIIDDKQTAGLKGLIISPTKELANQIFIECFKLSYKIFLEKKRPLQVALLSKSLGAKLKNKVVSDKKYDIIISTPLRLIDVVKNEALDLSKVKHLIFDEADKLFDKTFVEQSDDILSACREPSLRKAMFSATIPSNVEEIAQSIMMDPVRVIIGHKEAANTNIEQKLIFCGNEEGKLIAIRQLVQEGEFKPPIIIFLESITRAKALYHELMYDRINVDVIHAERTALQRDRIIERFKTGELWCLICTDVLARGIDFKGVNLVINYDVPGSSQAYVHRIGRTGRGGRSGKAITFYTKQDSVAIKPIINVMKQSGCEVSEWMDKMAKMTRKEKESIKNGKAHKERKQITTVPKMDKAKRRRQQEMIAASKRRKNEELSKKHFSK train_WT_idx003919 train +glycerate 1,3-bisphosphate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSKIVKRKEKKANDELTSLAEKIRAKALENQKKLIEAEKEGGSESDSEEDATAEKKKVLKSKSKSTVSTQNENTNEDESFESFSELNLVPELIQACKNLNYSKPTPIQSKAIPPALEGHDIIGLAQTGSGKTAAFAIPILNRLWHDQEPYYACILAPTRELAQQIKETFDSLGSLMGVRSTCIVGGMNMMDQARDLMRKPHIIIATPGRLMDHLENTKGFSLRKLKFLVMDEADRLLDMEFGPVLDRILKIIPTQERTTYLFSATMTSKIDKLQRASLTNPVKCAVSNKYQTVDTLVQTLMVVPGGLKNTYLIYLLNEFIGKTMIIFTRTKANAERLSGLCNLLEFSATALHGDLNQNQRMGALDLFKAGKRSILVATDVAARGLDIPSVDIVVNYDIPVDSKSYIHRVGRTARAGRSGKSISLVSQYDLELILRIEEVLGKKLPKESVDKNIILTLRDSVDKANGEVVMEMNRRNKEKIARGKGRRGRMMTRENMDMGER train_WT_idx003920 train +nadph N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 MTFKSGFVAILGRPNVGKSTFLNHVMGQKIAIMSDKAQTTRNKIMGIYTTDKEQIVFIDTPGIHKPKTALGDFMVESAYSTLREVDTVLFMVPADEARGKGDDMIIERLKAAKVPVILVVNKIDKVHPDQLLSQIDDFRNQMDFKEIVPISALQGNNVSRLVDILSENLDEGFQYFPSDQITDHPERFLVSEMVREKVLHLTREEIPHSVAVVVDSMKRDEETDKVHIRATIMVERDSQKGIIIGKGGAMLKKIGSMARRDIELMLGDKVFLETWVKVKKNWRDKKLDLADFGYNEREY train_WT_idx003921 train +nadph N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 MWEGLWIATAVIAALVVIAALTLGLVLYRRRRISLSPRPERGVVDRSGGYTASSGITFSQTPTTQPAERIDTSGLPAVGDDATVPRDAPKRTIADVHLPEFEPEPQAPEVPEADAIAPPEGRLERLRGRLARSQNALGRGLLGLIGGGDLDEDSWQDVEDTLLVADLGPAATASVVSQLRSRLASGNVRTEADARAVLRDVLINELQPGMDRSIRALPHAGHPSVLLVVGVNGTGKTTTVGKLARVLVADGRRVVLGAADTFRAAAADQLQTWAARVGAAVVRGPEGADPASVAFDAVDKGIAAGADVVLIDTAGRLHTKVGLMDELDKVKRVVTRRASVDEVLLVLDATIGQNGLAQARVFAEVVDISGAVLTKLDGTAKGGIVFRVQQELGVPVKLVGLGEGPDDLAPFEPAAFVDALLG train_WT_idx003922 train +nadph [Mn+2] MWEGLWIATAVIAALVVIAALTLGLVLYRRRRISLSPRPERGVVDRSGGYTASSGITFSQTPTTQPAERIDTSGLPAVGDDATVPRDAPKRTIADVHLPEFEPEPQAPEVPEADAIAPPEGRLERLRGRLARSQNALGRGLLGLIGGGDLDEDSWQDVEDTLLVADLGPAATASVVSQLRSRLASGNVRTEADARAVLRDVLINELQPGMDRSIRALPHAGHPSVLLVVGVNGTGKTTTVGKLARVLVADGRRVVLGAADTFRAAAADQLQTWAARVGAAVVRGPEGADPASVAFDAVDKGIAAGADVVLIDTAGRLHTKVGLMDELDKVKRVVTRRASVDEVLLVLDATIGQNGLAQARVFAEVVDISGAVLTKLDGTAKGGIVFRVQQELGVPVKLVGLGEGPDDLAPFEPAAFVDALLG train_WT_idx003923 train +nadph N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 MWEGLWIATAVIAALVVIAALTLGLVLYRRRRISLSPRPERGVVDRSGGYTASSGITFSQTPTTQPAERIDTSGLPAVGDDATVPRDAPKRTIADVHLPEFEPEPQAPEVPEADAIAPPEGRLERLRGRLARSQNALGRGLLGLIGGGDLDEDSWQDVEDTLLVADLGPAATASVVSQLRSRLASGNVRTEADARAVLRDVLINELQPGMDRSIRALPHAGHPSVLLVVGVNGTGKTTTVGKLARVLVADGRRVVLGAADTFRAAAADQLQTWAARVGAAVVRGPEGADPASVAFDAVDKGIAAGADVVLIDTAGRLHTKVGLMDELDKVKRVVTRRASVDEVLLVLDATIGQNGLAQARVFAEVVDISGAVLTKLDGTAKGGIVFRVQQELGVPVKLVGLGEGPDDLAPFEPAAFVDALLG train_WT_idx003924 train +nadph N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 MPMLLPHPHQHFLKGLLRAPFRCYHFIFHSSTHLGSGIPCAQPFNSLGLHCTKWMLLSDGLKRKLCVQTTLKDHTEGLSDKEQRFVDKLYTGLIQGQRACLAEAITLVESTHSRKKELAQVLLQKVLLYHREQEQSNKGKPLAFRVGLSGPPGAGKSTFIEYFGKMLTERGHKLSVLAVDPSSCTSGGSLLGDKTRMTELSRDMNAYIRPSPTRGTLGGVTRTTNEAILLCEGAGYDIILIETVGVGQSEFAVADMVDMFVLLLPPAGGDELQGIKRGIIEMADLVAVTKSDGDLIVPARRIQAEYVSALKLLRKRSQVWKPKVIRISARSGEGISEMWDKMKDFQDLMLASGELTAKRRKQQKVWMWNLIQESVLEHFRTHPTVREQIPLLEQKVLIGALSPGLAADFLLKAFKSRD train_WT_idx003925 train +3-phospho-d-glyceroyl phosphate CC12C(=O)CC(CC1=O)C2(C)C MKQLATPFQEYSQKYENIRLERDGGVLLVTVHTEGKSLVWTSTAHDELAYCFHDIACDRENKVVILTGTGPSFCNEIDFTSFNLGTPHDWDEIIFEGQRLLNNLLSIEVPVIAAVNGPVTNHPEIPVMSDIVLAAESATFQDGPHFPSGIVPGDGAHVVWPHVLGSNRGRYFLLTGQELDARTALDYGAVNEVLSEQELLPRAWELARGIAEKPLLARRYARKVLTRQLRRVMEADLSLGLAHEALAAIDLGMESEQ train_WT_idx003927 train +3-phospho-d-glyceroyl phosphate O=C(O)C(=O)C=CC=C([O-])c1ccccc1 MTELSESTTSKFVTINEKGLSNFRIHLNDAGQGEAVIMLHGGGPGAGGWSNYYRNIGPFVAAGYRVILPDAPGFNKSDAVVMDEQRGLVNARAVKGMMDALGIDKAHLVGNSMGGAGALNFALEYPERTGKVILMGPGGLGASLFNPMPMEGIKLLFKLYAEPSLETLKQMLNVFMFDQSLITDELLQGRWANIQRNPEHLKNFILSAQKVPLSAWDVSPRLGEIKAKTLVTWGRDDRFVPLDHGLKLVANMPDAQLHVFPRCGHWAQWEHADAFNRLTLDFLANG train_WT_idx003928 train +4-aminobutanal O=C(O)C(=O)/C=C/C=C(\O)c1ccc(Cl)cc1 MTELSESTTSKFVTINEKGLSNFRIHLNDAGQGEAVIMLHGGGPGAGGWSNYYRNIGPFVAAGYRVILPDAPGFNKSDAVVMDEQRGLVNARAVKGMMDALGIDKAHLVGNSMGGAGALNFALEYPERTGKVILMGPGGLGASLFNPMPMEGIKLLFKLYAEPSLETLKQMLNVFMFDQSLITDELLQGRWANIQRNPEHLKNFILSAQKVPLSAWDVSPRLGEIKAKTLVTWGRDDRFVPLDHGLKLVANMPDAQLHVFPRCGHWAQWEHADAFNRLTLDFLANG train_WT_idx003929 train +butanal O=C(O)C(=O)C=CC=C([O-])c1ccccc1 MTALTESSTSKFVKINEKGFSDFNIHYNEAGNGETVIMLHGGGPGAGGWSNYYRNVGPFVDAGYRVILKDSPGFNKSDAVVMDEQRGLVNARAVKGLMDALDIDRAHLVGNSMGGATALNFALEYPDRIGKLILMGPGGLGPSMFAPMPMEGIKLLFKLYAEPSYETLKQMLQVFLYDQSLITEELLQGRWEAIQRQPEHLKNFLISAQKAPLSTWDVTARLGEIKAKTFITWGRDDRFVPLDHGLKLLWNIDDARLHVFSKCGHWAQWEHADEFNRLVIDFLRHA train_WT_idx003930 train +butanal CCCCl MSEIGTGFPFDPHYVEVLGERMHYVDVGPRDGTPVLFLHGNPTSSYLWRNIIPHVAPSHRCIAPDLIGMGKSDKPDLDYFFDDHVRYLDAFIEALGLEEVVLVIHDWGSALGFHWAKRNPERVKGIACMEFIRPIPTWDEWPEFARETFQAFRTADVGRELIIDQNAFIEGALPKCVVRPLTEVEMDHYREPFLKPVDREPLWRFPNELPIAGEPANIVALVEAYMNWLHQSPVPKLLFWGTPGVLIPPAEAARLAESLPNCKTVDIGPGLHYLQEDNPDLIGSEIARWLPAL train_WT_idx003931 train +nad+ ClCCCCl MSEIGTGFPFDPHYVEVLGERMHYVDVGPRDGTPVLFLHGNPTSSYLWRNIIPHVAPSHRCIAPDLIGMGKSDKPDLDYFFDDHVRYLDAFIEALGLEEVVLVIHDWGSALGFHWAKRNPERVKGIACMEFIRPIPTWDEWPEFARETFQAFRTADVGRELIIDQNAFIEGALPKCVVRPLTEVEMDHYREPFLKPVDREPLWRFPNELPIAGEPANIVALVEAYMNWLHQSPVPKLLFWGTPGVLIPPAEAARLAESLPNCKTVDIGPGLHYLQEDNPDLIGSEIARWLPAL train_WT_idx003932 train +propanal CCCBr MSEIGTGFPFDPHYVEVLGERMHYVDVGPRDGTPVLFLHGNPTSSYLWRNIIPHVAPSHRCIAPDLIGMGKSDKPDLDYFFDDHVRYLDAFIEALGLEEVVLVIHDWGSALGFHWAKRNPERVKGIACMEFIRPIPTWDEWPEFARETFQAFRTADVGRELIIDQNAFIEGALPKCVVRPLTEVEMDHYREPFLKPVDREPLWRFPNELPIAGEPANIVALVEAYMNWLHQSPVPKLLFWGTPGVLIPPAEAARLAESLPNCKTVDIGPGLHYLQEDNPDLIGSEIARWLPAL train_WT_idx003933 train +alpha-ketovaline CC(Br)CBr MSEIGTGFPFDPHYVEVLGERMHYVDVGPRDGTPVLFLHGNPTSSYLWRNIIPHVAPSHRCIAPDLIGMGKSDKPDLDYFFDDHVRYLDAFIEALGLEEVVLVIHDWGSALGFHWAKRNPERVKGIACMEFIRPIPTWDEWPEFARETFQAFRTADVGRELIIDQNAFIEGALPKCVVRPLTEVEMDHYREPFLKPVDREPLWRFPNELPIAGEPANIVALVEAYMNWLHQSPVPKLLFWGTPGVLIPPAEAARLAESLPNCKTVDIGPGLHYLQEDNPDLIGSEIARWLPAL train_WT_idx003934 train +alpha-ketovaline BrCC(Br)CBr MSEIGTGFPFDPHYVEVLGERMHYVDVGPRDGTPVLFLHGNPTSSYLWRNIIPHVAPSHRCIAPDLIGMGKSDKPDLDYFFDDHVRYLDAFIEALGLEEVVLVIHDWGSALGFHWAKRNPERVKGIACMEFIRPIPTWDEWPEFARETFQAFRTADVGRELIIDQNAFIEGALPKCVVRPLTEVEMDHYREPFLKPVDREPLWRFPNELPIAGEPANIVALVEAYMNWLHQSPVPKLLFWGTPGVLIPPAEAARLAESLPNCKTVDIGPGLHYLQEDNPDLIGSEIARWLPAL train_WT_idx003935 train +alpha-ketovaline BrCCBr MSEIGTGFPFDPHYVEVLGERMHYVDVGPRDGTPVLFLHGNPTSSYLWRNIIPHVAPSHRCIAPDLIGMGKSDKPDLDYFFDDHVRYLDAFIEALGLEEVVLVIHDWGSALGFHWAKRNPERVKGIACMEFIRPIPTWDEWPEFARETFQAFRTADVGRELIIDQNAFIEGALPKCVVRPLTEVEMDHYREPFLKPVDREPLWRFPNELPIAGEPANIVALVEAYMNWLHQSPVPKLLFWGTPGVLIPPAEAARLAESLPNCKTVDIGPGLHYLQEDNPDLIGSEIARWLPAL train_WT_idx003936 train +alpha-ketovaline CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccc(Cl)cc1 MYEAIGHRVEDGVAEITIKLPRHRNALSVKAMQEVTDALNRAEEDDSVGAVMITGAEDAFCAGFYLREIPLDKGVAGVRDHFRIGALWWHQMIHKIIRVKRPVLAAINGVAAGGGLGISLASDMAICADSAKFVCAWHTIGIGNDTATSYSLARIVGMRRAMELMLTNRTLYPEEAKDWGLVSRVYPKDDFREVAWKVARELAAAPTHLQVMAKERFHAGWMQPVEECTEFEIQNVIASVTHPHFMPCLTEFLDGHRADRPQVELPAGV train_WT_idx003937 train +succinate semialdehyde CCC(=O)C(=O)O MSYTVGTYLAERLVQIGLKHHFAVAGDYNLVLLDNLLLNKNMEQVYCCNELNCGFSAEGYARAKGAAAAVVTYSVGALSAFDAIGGAYAENLPVILISGAPNNNDHAAGHVLHHALGKTDYHYQLEMAKNITAAAEAIYTPEEAPAKIDHVIKTALREKKPVYLEIACNIASMPCAAPGPASALFNDEASDEASLNAAVEETLKFIANRDKVAVLVGSKLRAAGAEEAAVKFADALGGAVATMAAAKSFFPEENPHYIGTSWGEVSYPGVEKTMKEADAVIALAPVFNDYSTTGWTDIPDPKKLVLAEPRSVVVNGIRFPSVHLKDYLTRLAQKVSKKTGALDFFKSLNAGELKKAAPADPSAPLVNAEIARQVEALLTPNTTVIAETGDSWFNAQRMKLPNGARVEYEMQWGHIGWSVPAAFGYAVGAPERRNILMVGDGSFQLTAQEVAQMVRLKLPVIIFLINNYGYTIEVMIHDGPYNNIKNWDYAGLMEVFNGNGGYDSGAGKGLKAKTGGELAEAIKVALANTDGPTLIECFIGREDCTEELVKWGKRVAAANSRKPVNKLL train_WT_idx003939 train +propanal CCCCC(=O)C(=O)[O-] MSYTVGTYLAERLVQIGLKHHFAVAGDYNLVLLDNLLLNKNMEQVYCCNELNCGFSAEGYARAKGAAAAVVTYSVGALSAFDAIGGAYAENLPVILISGAPNNNDHAAGHVLHHALGKTDYHYQLEMAKNITAAAEAIYTPEEAPAKIDHVIKTALREKKPVYLEIACNIASMPCAAPGPASALFNDEASDEASLNAAVEETLKFIANRDKVAVLVGSKLRAAGAEEAAVKFADALGGAVATMAAAKSFFPEENPHYIGTSWGEVSYPGVEKTMKEADAVIALAPVFNDYSTTGWTDIPDPKKLVLAEPRSVVVNGIRFPSVHLKDYLTRLAQKVSKKTGALDFFKSLNAGELKKAAPADPSAPLVNAEIARQVEALLTPNTTVIAETGDSWFNAQRMKLPNGARVEYEMQWGHIGWSVPAAFGYAVGAPERRNILMVGDGSFQLTAQEVAQMVRLKLPVIIFLINNYGYTIEVMIHDGPYNNIKNWDYAGLMEVFNGNGGYDSGAGKGLKAKTGGELAEAIKVALANTDGPTLIECFIGREDCTEELVKWGKRVAAANSRKPVNKLL train_WT_idx003940 train +propanal CC(=O)C(=O)[O-] MSEITLGKYLFERLSQVNCNTVFGLPGDFNLSLLDKLYEVKGMRWAGNANELNAAYAADGYARIKGMSCIITTFGVGELSALNGIAGSYAEHVGVLHVVGVPSISSQAKQLLLHHTLGNGDFTVFHRMSANISETTAMITDIANAPAEIDRCIRTTYTTQRPVYLGLPANLVDLNVPAKLLETPIDLSLKPNDAEAEAEVVRTVVELIKDAKNPVILADACASRHDVKAETKKLMDLTQFPVYVTPMGKGAIDEQHPRYGGVYVGTLSRPEVKKAVESADLILSIGALLSDFNTGSFSYSYKTKNIVEFHSDHIKIRNATFPGVQMKFALQKLLDAIPEVVKDYKPVAVPARVPITKSTPANTPMKQEWMWNHLGNFLREGDIVIAETGTSAFGINQTTFPTDVYAIVQVLWGSIGFTVGALLGATMAAEELDPKKRVILFIGDGSLQLTVQEISTMIRWGLKPYIFVLNNNGYTIEKLIHGPHAEYNEIQGWDHLALLPTFGARNYETHRVATTGEWEKLTQDKDFQDNSKIRMIEVMLPVFDAPQNLVKQAQLTAATNAKQ train_WT_idx003941 train +nad+ CC(=O)C(=O)[O-] MSEITLGKYLFERLKQVNVNTIFGLPGDFNLSLLDKIYEVDGLRWAGNANELNAAYAADGYARIKGLSVLVTTFGVGELSALNGIAGSYAEHVGVLHVVGVPSISAQAKQLLLHHTLGNGDFTVFHRMSANISETTSMITDIATAPSEIDRLIRTTFITQRPSYLGLPANLVDLKVPGSLLEKPIDLSLKPNDPEAEKEVIDTVLELIQNSKNPVILSDACASRHNVKKETQKLIDLTQFPAFVTPLGKGSIDEQHPRYGGVYVGTLSKQDVKQAVESADLILSVGALLSDFNTGSFSYSYKTKNVVEFHSDYVKVKNATFLGVQMKFALQNLLKVIPDVVKGYKSVPVPTKTPANKGVPASTPLKQEWLWNELSKFLQEGDVIISETGTSAFGINQTIFPKDAYGISQVLWGSIGFTTGATLGAAFAAEEIDPNKRVILFIGDGSLQLTVQEISTMIRWGLKPYLFVLNNDGYTIEKLIHGPHAEYNEIQTWDHLALLPAFGAKKYENHKIATTGEWDALTTDSEFQKNSVIRLIELKLPVFDAPESLIKQAQLTAATNAKQ train_WT_idx003942 train +glutaral N[C@@H](CC(=O)O)C(=O)O MSSDSDRQCPVDGDIDQQEMIPSKKNAVLVDGVVLNGPTTDAKAGEKFVEEACRLIMEEVVLKATDVNEKVCEWRPPEQLKQLLDLEMRDSGEPPHKLLELCRDVIHYSVKTNHPRFFNQLYAGLDYYSLVARFMTEALNPSVYTYEVSPVFLLVEEAVLKKMIEFIGWKEGDGIFNPGGSVSNMYAMNLARYKYCPDIKEKGLSGSPRLILFTSAECHYSMKKAASFLGIGTENVCFVETDGRGKMIPEELEKQVWQARKEGAAPFLVCATSGTTVLGAFDPLDEIADICERHSLWLHVDASWGGSALMSRKHRKLLHGIHRADSVAWNPHKMLMAGIQCCALLVKDKSDLLKKCYSAKASYLFQQDKFYDVSYDTGDKSIQCSRRPDAFKFWMTWKALGTLGLEERVNRALALSRYLVDEIKKREGFKLLMEPEYANICFWYIPPSLREMEEGPEFWAKLNLVAPAIKERMMKKGSLMLGYQPHRGKVNFFRQVVISPQVSREDMDFLLDEIDLLGKDM train_WT_idx003943 train +2,5-dioxopentanoate N[C@@H](CC(=O)O)C(=O)O MIRTMLQGKLHRVKVTHADLHYEGSCAIDQDFLDAAGILENEAIDIWNVTNGKRFSTYAIAAERGSRIISVNGAAAHCASVGDIVIIASFVTMPDEEARTWRPNVAYFEGDNEMKRTAKAIPVQVA train_WT_idx003944 train +2,5-dioxopentanoate O=C(O)CC(=O)C(=O)O MVDFNKVLDLHELHTGVLDIQADIDVKKPSDLAEAYTPGVAELSKLIQSDPEAKRKYTMSGKLVAVVTDGTAVLGLGNMGPAGGLPIVEGKALLYKELAGVDAIPIAVEQIGAEKIIETIKNISQSFAGIHLEDISAPQCFEIEERLSKNLNIPVYHDDQAGTAIVVLAGLMNAAKLVNKKLEDLKIVINGVGAAGVATGRLFAEVGIKNVTLIDIEGKVNDKVKSYNRYQLELAKRFNRVAGTTLDEVIDGQDVFIGLSDAKVLTGTQVERMAKDAIIFALANPVPEILPEEALKHGAAVVATGSNQWPNQVNNVLVFPGLFKGLLSANVQHVDYKLQANIATAIADVIKNPDRNHIVPGVFDAGVVESVTKAVKDSAK train_WT_idx003945 train +nadp+ Cc1ncc(COP(=O)(O)O)c(C=O)c1O MAGQTIIVSGLNPAAILQSTIGGGASPTAAAAENGTRKVIPLSRDALQDFMLSIITQKLQDEKQPFYVLDLGEVVSLMDQWKSSLPNIRPFYAVKCNPEPSFLSILSAMGSNFDCASRAEIEYVLALGISPDRIVFANPCKPESDIIFAAKVGVNLTTYDSEDEVYKIRKHHPKSELLPRIKPMFDGNARCPMGPKYGALPEEVEPLLRAAQAARLTVSGVSFHIGSGDADSNAYLGAIAAAKEVFETAAKLGMSKMTVLDVGGGFTSGHQFTTAAVAVKSALKQHFDDEPELTIIAEPGRFFAETAFTLATTVIGKRVRGELREYWINDGLYGSMNCVLYDHATVNATPLAVLSNRTNVTCGGSKTFPTTVFGPTCDALDTVLRDYQLPELQVNDWLVFPNMGAYTKAAGSNFNGFNTSTIVTHLAYTYPS train_WT_idx003947 train +nadp+ NCCCC[C@H](N)C(=O)O MAGQTIIVSGLNPAAILQSTIGGGASPTAAAAENGTRKVIPLSRDALQDFMLSIITQKLQDEKQPFYVLDLGEVVSLMDQWKSSLPNIRPFYAVKCNPEPSFLSILSAMGSNFDCASRAEIEYVLALGISPDRIVFANPCKPESDIIFAAKVGVNLTTYDSEDEVYKIRKHHPKSELLPRIKPMFDGNARCPMGPKYGALPEEVEPLLRAAQAARLTVSGVSFHIGSGDADSNAYLGAIAAAKEVFETAAKLGMSKMTVLDVGGGFTSGHQFTTAAVAVKSALKQHFDDEPELTIIAEPGRFFAETAFTLATTVIGKRVRGELREYWINDGLYGSMNCVLYDHATVNATPLAVLSNRTNVTCGGSKTFPTTVFGPTCDALDTVLRDYQLPELQVNDWLVFPNMGAYTKAAGSNFNGFNTSTIVTHLAYTYPS train_WT_idx003948 train +nadp+ NCCC[C@H](N)C(=O)O MGDHDVALCHVSRYNHANYWAFVPLPTVSDDTGCDSLHHDSASERIRMAPPASASKAGAAEERLHPYERRLLDQYQIHLQPANRNPLSRADSAAGREETAQTPAQVQMVPVVAVADSTSDQHASVASSQDLVDLFFLEGSQAVDGLCFSPYPIYGWRTAEERRAAVCEVFKTYNVVTRLPASPAALAAAQRRYSRHRHSAIAPINKSAIETREQYWRRLSNLYTQKGVKDAASAADAAATTATNGAVPAAPAYEPEDPFYIIDLGRVVEQMARWRHELPMVRPYFAVKSNPQPAVLEVLSALGAGFDCASKEEIHMVLGRQLVASPDDIIFANPCKQLGDLREAQACGVTYVTVDNPLEMEKISRLMPSAHAIIRIKTNDSKAQCSFSTKFGAPLEDVEGLLEAARQFNVTVCGVSFHVGSGNDDQSAYVSAVRDAYQVFQQAVQYGFKCTILDIGGGFPGTEVVEGSGNTSFEAIARTIRPVLAELFGGGDVTIISEPGRYFTAASHALLMNVFASRTLRLSDVEVSRQAFQSVVSMDEPEEYQYYVNDGLYHSFNCILFDHAHPTLLLLNDGDGADGVESGTEAAAVCSEEEGETSLSGPLANDPLFMSAWDRRRSFARRPLRITTIFGPTCDSMDCILKKQPFPEMKLGDWLLVPDMGSYTTAAAGFFNGFATRRLEWVSSVDLCARPRPVYTREGNTLRCVSE train_WT_idx003949 train +nad+ NCCC[C@H](N)C(=O)O MDIVVNDDLSCRFLEGFNTRDALCKKISMNTCDEGDPFFVADLGDIVRKHETWKKCLPRVTPFYAVKCNDDWRVLGTLAALGTGFDCASNTEIQRVRGIGVPPEKIIYANPCKQISHIRYARDSGVDVMTFDCVDELEKVAKTHPKAKMVLRISTDDSLARCRLSVKFGAKVEDCRFILEQAKKLNIDVTGVSFHVGSGSTDASTFAQAISDSRFVFDMGTELGFNMHILDIGGGFPGTRDAPLKFEEIAGVINNALEKHFPPDLKLTIVAEPGRYYVASAFTLAVNVIAKKVTPGVQTDVGAHAESNAQSFMYYVNDGVYGSFNCILYDHAVVRPLPQREPIPNEKLYPSSVWGPTCDGLDQIVERYYLPEMQVGEWLLFEDMGAYTVVGTSSFNGFQSPTIYYVVSGLPDHVVRELKSQKS train_WT_idx003950 train +nad+ NCCC[C@H](N)C(=O)O MSVLTRASLVEYNLLPIGKGADISKVIVDAYAKSGREAVCVLNVSEIERHYNIWKTHLPEVQVRYAVKCNMHPLLLRSLHLLGAGFDCASPAEVRAALSAGCPPSKIIYANPQKPKRSIEEAFRLNCNTFTFDSEHELLSMLESTPPGKVGRFVLRLLPPDESSSICRFGVKFGASPSECYRLIRLCKHLGANLVGFSFHVGSGCGSVDSFRLAVQYMGEAAKFAKEQGFTLTVLNIGGGYMSKGAERHYDEPNRHAHITPPSFEEIASALREEINRIKVYFTNKSEDLEIMAEPGRFFAGDIMTLGTRIYGRRIIFDKIEDNSCLTEKEIMESGKASINEVKYYVGDGVYGYYNAILFDHVVPHLRFTDKHGNRKELSGAHAGSSLNTSSIFGPTCDSLDCILKERKLPLLDVGDWVITDAFGAYTYAAATEFNGIPHVSVVCCIEE train_WT_idx003951 train +nadp+ NCCC[C@H](N)C(=O)O MRKEPYDFPLDDYISREEFNKIKKFSRDKETPFLIVDLQKIERSYDELVEHMPFAKIHYAVKANPLDKVVLALKRKGSNFDVATIYELDQLIRLGVEPERISYGNTIKKEKDIAYAYDNGVRLFVTDSESDLKKLARRAPGSRVFFRILTESDGADWPLSRKFGSHPDLIYKLILKAEKLGLEPYGLSFHVGSQQRDIGQWDNAIAKCKYLFEAVAEKGIHLKMINLGGGFPAKYQSQAHDLETYAHEIRRFLHEDFGEELPEILIEPGRSLVADAGIIVSEVIMIAKKARFNQYKWVYLDIGKFGGLIETLDECIKYPIFCDKKGCAEEVILAGPTCDSMDILYEHHKYSFPHTMRDGNRVYIFTTGAYTQSYSSICFNGFPPLKAYVI train_WT_idx003952 train +nadp+ NCCC[C@H](N)C(=O)O MSIKVEDYFAPETFQRMKAFADKQETPFVVIDKQTIADAYDQLTDCFPFARIYYAVKANPATEITELLRDKGSNFDIASIYELDKVMKTGVGPERISYGNTIKKSKDIRYFYEKGVRLFATDSEADLRNIAKAAPGAKVYVRILTEGSTTADWPLSRKFGCQTDMAMDLLILARQLGLEPYGISFHVGSQQRDISVWDAAIAKVKVIFERLKEEDGIVLKMINMGGGFPANYITKTNDLETYAEEIIRFLKEDFGDDLPEIILEPGRSLIANAGILVSEVVLVARKSRTAVERWVYADVGKFSGLIETMDESIKFPIWTEKQGEMEEVVIAGPTCDSADIMYEHYKYGLPLNLASGDRLYWLSTGAYTTSYSAVEFNGFPPLKAFYL train_WT_idx003953 train +nadp+ NCCC[C@H](N)C(=O)O MMEYWIRRALEVVKTPFLLFDLSVVEKKYLEMKAALKKADIYYAVKANSHPRIISLLARLGSNFDVASKGEIEKLLALGVDGKRMSFGNTIKREEDIAFAYKNGIRLFAVDSEMEVEKVAINAPGSFVFVRVETDGADADWPLSRKFGTNPEHALQLLSYASKMKLIPAGLSFHVGSQNLNPESWKKAIEIAGRVFKKAMRSGLNLFLLNVGGGFPVQHTKPIPSMEEIGKAIEEAIDENLWFVHNLKVIAEPGRYMVGEAGWLVTKVLLKSERSGEKWVYIDAGVFHGLAETIQNFEYEIRVLGKEREELEEYHLAGPTCDSVDVIYDRIFLPKSITLNDLVCFINAGAYTVEYNTRFNGIEPPKMVFIEELTEISIEEKIKTRVLD train_WT_idx003955 train +nad+ NCCC[C@H](N)C(=O)O MTKVVNYGEVQYGFAKRYFEEFLSERKGRIEKLLKPEKTPVLLMDIQGVKKKYLEVKYHFPEFNVYYAVKANDDESVIRALVEVGAGFEVASSQELEKVLRLGGKIEKVISSNPVKPPEFIEFAYQKGVRTFAVDSITEVKKIKDIAPRSKVYVRIAVPNEGSDWPLSRKFGVSVEEAVEILEYANDLGLVPYGITFHVGSQCNNLRNWFIAVKLSAQLWEKARAKGLKLQMLNMGGGIPVRYNYEALSVEDIAYYVKGLMRKYFPVQPYELQIEPGRGIVGDQGIMVTKVIGKAKRGSENWLYIDTGVFNGLAEALGGIRYPFFLEREGELKEWTIGGVSCDSMDVVAKNVYLPEPEVGDYLYILSAGAYTTVYASNFNGFPKPEVVPF train_WT_idx003956 train +nad+ NCCCC[C@H](N)C(=O)O MDIVVNDDLSCRFLEGFNTRDALCKKISMNTCDEGDPFFVADLGDIVRKHETWKKCLPRVTPFYAVKCNDDWRVLGTLAALGTGFDCASNTEIQRVRGIGVPPEKIIYANPCKQISHIRYARDSGVDVMTFDCVDELEKVAKTHPKAKMVLRISTDDSLARCRLSVKFGAKVEDCRFILEQAKKLNIDVTGVSFHVGSGSTDASTFAQAISDSRFVFDMGTELGFNMHILDIGGGFPGTRDAPLKFEEIAGVINNALEKHFPPDLKLTIVAEPGRYYVASAFTLAVNVIAKKVTPGVQTDVGAHAESNAQSFMYYVNDGVYGSFNCILYDHAVVRPLPQREPIPNEKLYPSSVWGPTCDGLDQIVERYYLPEMQVGEWLLFEDMGAYTVVGTSSFNGFQSPTIYYVVSGLPDHVVRELKSQKS train_WT_idx003957 train +nad+ Cc1ncc(COP(=O)(O)O)c(C=O)c1O MSSFTKDEFDCHILDEGFTAKDILDQKINEVSSSDDKDAFYVADLGDILKKHLRWLKALPRVTPFYAVKCNDSRAIVSTLAAIGTGFDCASKTEIQLVQGLGVPAERVIYANPCKQVSQIKYAASNGVQMMTFDSEIELMKVARAHPKAKLVLRIATDDSKAVCRLSVKFGATLKTSRLLLERAKELNIDVIGVSFHVGSGCTDPETFVQAVSDARCVFDMATEVGFSMHLLDIGGGFPGSEDTKLKFEEITSVINPALDKYFPSDSGVRIIAEPGRYYVASAFTLAVNIIAKKTVWKEQPGSDDEDESNEQTFMYYVNDGVYGSFNCILYDHAHVKALLQKRPKPDEKYYSSSIWGPTCDGLDRIVERCNLPEMHVGDWMLFENMGAYTVAAASTFNGFQRPNIYYVMSRPMWQLMKQIQSHGFPPEVEEQDDGTLPMSCAQESGMDRHPAACASARINV train_WT_idx003958 train +nad+ NCCCC[C@H](N)C(=O)O MGDHDVALCHVSRYNHANYWAFVPLPTVSDDTGCDSLHHDSASERIRMAPPASASKAGAAEERLHPYERRLLDQYQIHLQPANRNPLSRADSAAGREETAQTPAQVQMVPVVAVADSTSDQHASVASSQDLVDLFFLEGSQAVDGLCFSPYPIYGWRTAEERRAAVCEVFKTYNVVTRLPASPAALAAAQRRYSRHRHSAIAPINKSAIETREQYWRRLSNLYTQKGVKDAASAADAAATTATNGAVPAAPAYEPEDPFYIIDLGRVVEQMARWRHELPMVRPYFAVKSNPQPAVLEVLSALGAGFDCASKEEIHMVLGRQLVASPDDIIFANPCKQLGDLREAQACGVTYVTVDNPLEMEKISRLMPSAHAIIRIKTNDSKAQCSFSTKFGAPLEDVEGLLEAARQFNVTVCGVSFHVGSGNDDQSAYVSAVRDAYQVFQQAVQYGFKCTILDIGGGFPGTEVVEGSGNTSFEAIARTIRPVLAELFGGGDVTIISEPGRYFTAASHALLMNVFASRTLRLSDVEVSRQAFQSVVSMDEPEEYQYYVNDGLYHSFNCILFDHAHPTLLLLNDGDGADGVESGTEAAAVCSEEEGETSLSGPLANDPLFMSAWDRRRSFARRPLRITTIFGPTCDSMDCILKKQPFPEMKLGDWLLVPDMGSYTTAAAGFFNGFATRRLEWVSSVDLCARPRPVYTREGNTLRCVSE train_WT_idx003959 train +formaldehyde N=C(N)NCCC[C@H](N)C(=O)O MSSFTKDEFDCHILDEGFTAKDILDQKINEVSSSDDKDAFYVADLGDILKKHLRWLKALPRVTPFYAVKCNDSRAIVSTLAAIGTGFDCASKTEIQLVQGLGVPAERVIYANPCKQVSQIKYAASNGVQMMTFDSEIELMKVARAHPKAKLVLRIATDDSKAVCRLSVKFGATLKTSRLLLERAKELNIDVIGVSFHVGSGCTDPETFVQAVSDARCVFDMATEVGFSMHLLDIGGGFPGSEDTKLKFEEITSVINPALDKYFPSDSGVRIIAEPGRYYVASAFTLAVNIIAKKTVWKEQPGSDDEDESNEQTFMYYVNDGVYGSFNCILYDHAHVKALLQKRPKPDEKYYSSSIWGPTCDGLDRIVERCNLPEMHVGDWMLFENMGAYTVAAASTFNGFQRPNIYYVMSRPMWQLMKQIQSHGFPPEVEEQDDGTLPMSCAQESGMDRHPAACASARINV train_WT_idx003960 train +acetaldehyde N=C(N)NCCC[C@H](N)C(=O)O MGDHDVALCHVSRYNHANYWAFVPLPTVSDDTGCDSLHHDSASERIRMAPPASASKAGAAEERLHPYERRLLDQYQIHLQPANRNPLSRADSAAGREETAQTPAQVQMVPVVAVADSTSDQHASVASSQDLVDLFFLEGSQAVDGLCFSPYPIYGWRTAEERRAAVCEVFKTYNVVTRLPASPAALAAAQRRYSRHRHSAIAPINKSAIETREQYWRRLSNLYTQKGVKDAASAADAAATTATNGAVPAAPAYEPEDPFYIIDLGRVVEQMARWRHELPMVRPYFAVKSNPQPAVLEVLSALGAGFDCASKEEIHMVLGRQLVASPDDIIFANPCKQLGDLREAQACGVTYVTVDNPLEMEKISRLMPSAHAIIRIKTNDSKAQCSFSTKFGAPLEDVEGLLEAARQFNVTVCGVSFHVGSGNDDQSAYVSAVRDAYQVFQQAVQYGFKCTILDIGGGFPGTEVVEGSGNTSFEAIARTIRPVLAELFGGGDVTIISEPGRYFTAASHALLMNVFASRTLRLSDVEVSRQAFQSVVSMDEPEEYQYYVNDGLYHSFNCILFDHAHPTLLLLNDGDGADGVESGTEAAAVCSEEEGETSLSGPLANDPLFMSAWDRRRSFARRPLRITTIFGPTCDSMDCILKKQPFPEMKLGDWLLVPDMGSYTTAAAGFFNGFATRRLEWVSSVDLCARPRPVYTREGNTLRCVSE train_WT_idx003961 train +acetaldehyde NCCCC[C@H](N)C(=O)O MRKEPYDFPLDDYISREEFNKIKKFSRDKETPFLIVDLQKIERSYDELVEHMPFAKIHYAVKANPLDKVVLALKRKGSNFDVATIYELDQLIRLGVEPERISYGNTIKKEKDIAYAYDNGVRLFVTDSESDLKKLARRAPGSRVFFRILTESDGADWPLSRKFGSHPDLIYKLILKAEKLGLEPYGLSFHVGSQQRDIGQWDNAIAKCKYLFEAVAEKGIHLKMINLGGGFPAKYQSQAHDLETYAHEIRRFLHEDFGEELPEILIEPGRSLVADAGIIVSEVIMIAKKARFNQYKWVYLDIGKFGGLIETLDECIKYPIFCDKKGCAEEVILAGPTCDSMDILYEHHKYSFPHTMRDGNRVYIFTTGAYTQSYSSICFNGFPPLKAYVI train_WT_idx003963 train +acetaldehyde NCCCC[C@H](N)C(=O)O MSIKVEDYFAPETFQRMKAFADKQETPFVVIDKQTIADAYDQLTDCFPFARIYYAVKANPATEITELLRDKGSNFDIASIYELDKVMKTGVGPERISYGNTIKKSKDIRYFYEKGVRLFATDSEADLRNIAKAAPGAKVYVRILTEGSTTADWPLSRKFGCQTDMAMDLLILARQLGLEPYGISFHVGSQQRDISVWDAAIAKVKVIFERLKEEDGIVLKMINMGGGFPANYITKTNDLETYAEEIIRFLKEDFGDDLPEIILEPGRSLIANAGILVSEVVLVARKSRTAVERWVYADVGKFSGLIETMDESIKFPIWTEKQGEMEEVVIAGPTCDSADIMYEHYKYGLPLNLASGDRLYWLSTGAYTTSYSAVEFNGFPPLKAFYL train_WT_idx003964 train +acetaldehyde NCCCC[C@H](N)C(=O)O MATQRIRDFLAKHRSEGPCLIVDLDIIRENYLNFEKALPQSRIFYAIKANPAPEILNLLASLGSSFDAASVAEIEMALKAGATSDRISFGNTIKKERDIAQAYALGISLYAVDCVEEVEKIARAAPGVRVFCRVLTDGKGAEWPLSRKFGCVPAMAVDVLRRAHQLGLQAYGVSFHVGSQQTDLSAWDRALSDAATVFRHLEHEGISLKLVNMGGGFPTRYLKDVPTTQAYGTVVFDSLKKYFGNRIPETIIEPGRGMVGNAGVIRTEVVLISKKADNDNIRWVYLDVGKFNGLTETMDEAIRYPIETPHDDKAMEPCILAGPTCDSADVLYEKTPYLLPLSLTVGDELLIHGTGAYTATYASVAFNGFEPLPSYVI train_WT_idx003965 train +acetaldehyde Cc1ncc(COP(=O)(O)O)c(C=O)c1O MMEYWIRRALEVVKTPFLLFDLSVVEKKYLEMKAALKKADIYYAVKANSHPRIISLLARLGSNFDVASKGEIEKLLALGVDGKRMSFGNTIKREEDIAFAYKNGIRLFAVDSEMEVEKVAINAPGSFVFVRVETDGADADWPLSRKFGTNPEHALQLLSYASKMKLIPAGLSFHVGSQNLNPESWKKAIEIAGRVFKKAMRSGLNLFLLNVGGGFPVQHTKPIPSMEEIGKAIEEAIDENLWFVHNLKVIAEPGRYMVGEAGWLVTKVLLKSERSGEKWVYIDAGVFHGLAETIQNFEYEIRVLGKEREELEEYHLAGPTCDSVDVIYDRIFLPKSITLNDLVCFINAGAYTVEYNTRFNGIEPPKMVFIEELTEISIEEKIKTRVLD train_WT_idx003966 train +propanal NCCCC[C@H](N)C(=O)O MTKVVNYGEVQYGFAKRYFEEFLSERKGRIEKLLKPEKTPVLLMDIQGVKKKYLEVKYHFPEFNVYYAVKANDDESVIRALVEVGAGFEVASSQELEKVLRLGGKIEKVISSNPVKPPEFIEFAYQKGVRTFAVDSITEVKKIKDIAPRSKVYVRIAVPNEGSDWPLSRKFGVSVEEAVEILEYANDLGLVPYGITFHVGSQCNNLRNWFIAVKLSAQLWEKARAKGLKLQMLNMGGGIPVRYNYEALSVEDIAYYVKGLMRKYFPVQPYELQIEPGRGIVGDQGIMVTKVIGKAKRGSENWLYIDTGVFNGLAEALGGIRYPFFLEREGELKEWTIGGVSCDSMDVVAKNVYLPEPEVGDYLYILSAGAYTTVYASNFNGFPKPEVVPF train_WT_idx003967 train +propanal N=C(N)NCCC[C@H](N)C(=O)O MNSVVNNILKAHPHQTKSFYVSSPKIVEDLIDQWTILFPRVTPHYAVKCNNDEVLLKTMCDKNVNFDCASSSEIKKVIQIGVSPSRIIFAHTMKTIDDLIFAKDQGVDIATFDSSFELDKIHTYHPNCKMILRIRCDDPNATVQLGNKFGANEDEIRHLLEYAKQLDIEVIGISFHVGSGSRNPEAYYRAIKSSKEAFNEAISVGHKPYILDIGGGLHADIDEGELSTYMSDYINDAIKDFFPEDTVTIVAEPGRFFAEHYSVLATQVIGKRVRDGLYEYFFNESTYGGFSNVIFEKSVPTPQLLRDVPDDEEYVPSVLYGCTCDGVDVINHNVALPELHIGDWVYFPSWGAYTNVLTTSFNGFGEYDVYYI train_WT_idx003969 train +propanal N=C(N)NCCC[C@H](N)C(=O)O MSEREVLQKINSPEGKEDRIIGKHVFGNLYDIDAERLNDKEFLEKLVLEAVDIAHMKLVEIKAWSFGGKKGGVSVIALVEESHIALHTWNEYNYATLDVYTCGEDSDPQSAFAHIVNALNPKRYQMFYADRSSQ train_WT_idx003970 train +propanal N=C(N)NCCC[C@H](N)C(=O)O MAKNYGDVYHVEGWGEPYFAVNKDGHLCVRIYGRETLPGQEIDVLSVIEQATSADGTGKKLQFPMILRFPDVLRHRINSLHTAFANAIKYTQYGSVYQGVFPVKVNQHKDVVQDMVHFGYDHSYGLEAGSKPELLIAMSCLTKAKPGAYLVCNGYKDSAYVALALAARAMGLNVIIVLEMEEELDIVIEESSKLGVEPVIGVRAKLLTKIPGHFGSTAGKHGKFGLPAEKIYEVAKKLKALNKLHWLKLLHFHVGSMIPTTDIVFKAASEASDIYCALVKEYGVETMTTLDCGGGLGVDYDGTRSGSSDMSVAYGLEEYASSIVQAVRLKCDYHGVPHPVLCTESGRAMASYHSMIILEALSAIPEPKDDEDEATTEQLHGRIRDLSSKLQPTGLSMSSHAVHIKKHGIEMYKLGKKLSKSVTTDAHTIYNYHMNLSVFSLMPDYWGIQHLFPMMPVSRLDEKPTHKATLVDVTCDSDGKVDKFIRDTETMPLHPLDPKLGGYYVAVLLTGAYQEALSNKHNLFGGPSLVRVVGTGNGGAFNVEAALLGSTTEELIGTVSYDVKQDISSVIEERARENKVWEMVEKLVESGLHTMPYLADYKPPPMA train_WT_idx003971 train +propanal Cc1ncc(COP(=O)(O)O)c(C=O)c1O MQEVHDYGIKFWSNNEFKIEKGLVKVCHGKNPSLLEIVQSVRDKGYRGPLLVRFPHLVQKQIKSLFDAFSSAIKEYQYSGAFKAVFPLKVNQMPSFVFPLVQGAKGLNYGLEAGSKSELIIAMSYTNPKAPITVNGFKDKEMIELGFIAKSMQHEITLTIEGLNELKTIIAVAKQNEFLACPKIGIRIRLHSTGTGVWAKSGGINSKFGLSSTEVLEAMRLLEENDLLEHFHMIHFHIGSQISDISPLKKALREAGNLYAELRKMGAKNLNSVNIGGGLAVEYTQHKHHQDKNYTLEEFSADVVFLLREIVKNKQEIEPDIFIESGRYISANHAVLVAPVLELFSHEYNEKSLKIKENNNPPLIDEMLDLLANINEKNAIEYLHDSFDHTESLFTLFDLGYIDLIDRSNTEVLAHLIVKKAVQLLYVKDHNDILRIQEQVQERYLLNCSFFQSLPDYWGLRQNFPVMPLNKLDEKPTRSASLWDITCDSDGEIAFDSTKPLFLHDIDIDEEEYFLAFFLVGAYQEVLGMKHNLFTHPTEFSVVFDEKGDYEVEDICEAQTILDVLDDLDYDTKEIERLLKQKIEDNNQLDMEEKKEIMGRLYVMLSENGYLRTIS train_WT_idx003972 train +propanal O=C([O-])C(=O)[O-] MKKQNDIPQPIRGDKGATVKIPRNIERDRQNPDMLVPPETDHGTVSNMKFSFSDTHNRLEKGGYAREVTVRELPISENLASVNMRLKPGAIRELHWHKEAEWAYMIYGSARVTIVDEKGRSFIDDVGEGDLWYFPSGLPHSIQALEEGAEFLLVFDDGSFSENSTFQLTDWLAHTPKEVIAANFGVTKEEISNLPGKEKYIFENQLPGSLKDDIVEGPNGEVPYPFTYRLLEQEPIESEGGKVYIADSTNFKVSKTIASALVTVEPGAMRELHWHPNTHEWQYYISGKARMTVFASDGHARTFNYQAGDVGYVPFAMGHYVENIGDEPLVFLEIFKDDHYADVSLNQWLAMLPETFVQAHLDLGKDFTDVLSKEKHPVVKKKCSK train_WT_idx003973 train +propanal N[C@H](CCC[C@H](N)C(=O)O)C(=O)O MDYFNYQDDGQLWAEEVSLTSLAEQYGTPLYVYSRATLERHWHAFDRSVEGHPHLVCYAVKANSNLGVLNTLARLGSGFDIVSGGELERVLAAGGDPRKVVFSGVGKTEAEMRRALELNIKCFNVESEPELERLNRVAGELGVKAPISLRINPDVDAQTHPYISTGLRDNKFGIAFDRAPAVYQFAQSLANLNVQGIDCHIGSQLTAIEPFIDATDRLLALIDDLKEQGINIRHLDVGGGLGVVYRNELPPQPSEYAKALLGRLENHQDLELIFEPGRAIAANAGVLLTKVEFLKHTEHKNFAIIDAAMNDLMRPALYQAWQDIVPVQPRQGEAVTYDLVGPICETGDFLGKDRSLVLAENDLLAVRSAGAYGFVMSSNYNTRVRAAEVMVDGKQHYLVRQREELRSLWELEHILPE train_WT_idx003974 train +propanal N[C@@H](Cc1ccc(O)cc1)C(=O)O MKNEKLAKGEMNLNALFIGDKAENGQLYKDLLIDLVDEHLGWRQNYMPQDMPVISSQERTSESYEKTVNHMKDVLNEISSRMRTHSVPWHTAGRYWGHMNSETLMPSLLAYNFAMLWNGNNVAYESSPATSQMEEEVGHEFAHLMSYKNGWGHIVADGSLANLEGLWYARNIKSLPFAMKEVKPELVAGKSDWELLNMPTKEIMDLLESAEDEIDEIKAHSARSGKHLQAIGKWLVPQTKHYSWLKAADIIGIGLDQVIPVPVDHNYRMDINELEKIVRGLAEEQIPVLGVVGVVGSTEEGAVDSIDKIIALRDELMKDGIYYYVHVDAAYGGYGRAIFLDEDNNFIPYEDLQDVHEEYGVFKEKKEHISREVYDAYKAIELAESVTIDPHKMGYIPYSAGGIVIQDIRMRDVISYFATYVFEKGADIPALLGAYILEGSKAGATAASVWAAHHVLPLNVAGYGKLIGASIEGSHHFYNFLNDLTFKVGDKEIEVHTLTHPDFNMVDYVFKEKGNDDLVAMNKLNHDVYDYASYVKGNIYNNEFITSHTDFAIPDYGNSPLKFVNSLGFSDEEWNRAGKVTVLRAAVMTPYMNDKEEFDVYAPKIQAALQEKLEQIYDVK train_WT_idx003976 train +propanal N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O MKNEKLAKGEMNLNALFIGDKAENGQLYKDLLIDLVDEHLGWRQNYMPQDMPVISSQERTSESYEKTVNHMKDVLNEISSRMRTHSVPWHTAGRYWGHMNSETLMPSLLAYNFAMLWNGNNVAYESSPATSQMEEEVGHEFAHLMSYKNGWGHIVADGSLANLEGLWYARNIKSLPFAMKEVKPELVAGKSDWELLNMPTKEIMDLLESAEDEIDEIKAHSARSGKHLQAIGKWLVPQTKHYSWLKAADIIGIGLDQVIPVPVDHNYRMDINELEKIVRGLAEEQIPVLGVVGVVGSTEEGAVDSIDKIIALRDELMKDGIYYYVHVDAAYGGYGRAIFLDEDNNFIPYEDLQDVHEEYGVFKEKKEHISREVYDAYKAIELAESVTIDPHKMGYIPYSAGGIVIQDIRMRDVISYFATYVFEKGADIPALLGAYILEGSKAGATAASVWAAHHVLPLNVAGYGKLIGASIEGSHHFYNFLNDLTFKVGDKEIEVHTLTHPDFNMVDYVFKEKGNDDLVAMNKLNHDVYDYASYVKGNIYNNEFITSHTDFAIPDYGNSPLKFVNSLGFSDEEWNRAGKVTVLRAAVMTPYMNDKEEFDVYAPKIQAALQEKLEQIYDVK train_WT_idx003977 train +propanal Cc1ncc(COP(=O)(O)O)c(C=O)c1O MKDMDIKAVFIGDKAENGPVYKMLLNKMVDEHLGWRENYIPSDMPAISEGDKLTPDYLATRDHMIEVLDEVSQRLRAGSIPWHSAGRYWGQMNAETLMPALLAYNYAMLWNPNNVALESSMATSQMEAEVGQDFASLFNMADGWGHIAADGSIANLEGLWYARCIKSIPLAVKEVLPEKVKNMSEWALLNLSVEEILEMTESFTDEEMDEVKAASSRSGKNIQKLGKWLVPQTKHYSWMKALDICGVGLDQMVAIPVQEDYRMDINALEKTIRELADQKIPILGVVAVVGTTEEGQVDSVDKIIQLREKLKDEGIYFYLHVDAAYGGYARSLFLNEAGEFVPYASLAEFFEEHHVFHHYVTIDKEVYEGFRAISEADSVTIDPHKMGYVPYAAGGIVIKHKNMRNIISYFAPYVFEKSVKAPDMLGAYILEGSKAGATAAAVWTAHRVLPLNVTGYGQLIGASIEAAQRFREFLEQLHFTVKGKTIEVYPLNHPDFNMVNWVFKVQDCTDLNAINELNEKMFDRSSYMDGDVYGERFITSHTTFTQEDYGDSPIRFIERMGLSKEEWQKEQQITLLRAAIMTPYLNDDRIFNFYTKEIAKAMEKKLNEIIK train_WT_idx003978 train +p-(dimethylamino)cinnamaldehyde N[C@@H](Cc1ccc(O)cc1)C(=O)O MKDMDIKAVFIGDKAENGPVYKMLLNKMVDEHLGWRENYIPSDMPAISEGDKLTPDYLATRDHMIEVLDEVSQRLRAGSIPWHSAGRYWGQMNAETLMPALLAYNYAMLWNPNNVALESSMATSQMEAEVGQDFASLFNMADGWGHIAADGSIANLEGLWYARCIKSIPLAVKEVLPEKVKNMSEWALLNLSVEEILEMTESFTDEEMDEVKAASSRSGKNIQKLGKWLVPQTKHYSWMKALDICGVGLDQMVAIPVQEDYRMDINALEKTIRELADQKIPILGVVAVVGTTEEGQVDSVDKIIQLREKLKDEGIYFYLHVDAAYGGYARSLFLNEAGEFVPYASLAEFFEEHHVFHHYVTIDKEVYEGFRAISEADSVTIDPHKMGYVPYAAGGIVIKHKNMRNIISYFAPYVFEKSVKAPDMLGAYILEGSKAGATAAAVWTAHRVLPLNVTGYGQLIGASIEAAQRFREFLEQLHFTVKGKTIEVYPLNHPDFNMVNWVFKVQDCTDLNAINELNEKMFDRSSYMDGDVYGERFITSHTTFTQEDYGDSPIRFIERMGLSKEEWQKEQQITLLRAAIMTPYLNDDRIFNFYTKEIAKAMEKKLNEIIK train_WT_idx003979 train +phenylacetaldehyde N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O MDSREFRRRGKEMVDYIADYLDGIEGRPVYPDVEPGYLRALIPTTAPQEPETYEDIIRDIEKIIMPGVTHWHSPYFFAYFPTASSYPAMLADMLCGAIGCIGFSWAASPACTELETVMMDWLGKMLELPEAFLAGRAGEGGGVIQGSASEATLVALLAARTKMIRQLQAASPELTQAALMEKLVAYTSDQAHSSVERAGLIGGVKIKAIPSDGNYSMRAAALREALERDKAAGLIPFFVVVTLGTTSCCSFDNLLEVGPICNQEGVWLHIDAAYAGSAFICPEFRYLLNGVEFADSFNFNPHKWLLVNFDCSAMWVKKRTDLTEAFNMDPVYLRHSHQDSGLITDYRHWQIPLGRRFRSLKMWFVFRMYGVKGLQAYIRKHVKLSHEFESLVRQDPRFEICTEVILGLVCFRLKGSNQLNETLLQRINSAKKIHLVPCRLRDKFVLRFAVCSRTVESAHVQLAWEHIRDLASSVLRAEKE train_WT_idx003980 train +propanal N[C@@H](Cc1ccccc1)C(=O)O MSENLQLSAEEMRQLGYQAVDLIIDHMNHLKSKPVSETIDSDILRNKLTESIPENGSDPKELLHFLNRNVFNQITHVDHPHFLAFVPGPNNYVGVVADFLASGFNVFPTAWIAGAGAEQIELTTINWLKSMLGFPDSAEGLFVSGGSMANLTALTVARQAKLNNDIENAVVYFSDQTHFSVDRALKVLGFKHHQICRIETDEHLRISVSALKKQIKEDRTKGKKPFCVIANAGTTNCGAVDSLNELADLCNDEDVWLHADGSYGAPAILSEKGSAMLQGIHRADSLTLDPHKWLFQPYDVGCVLIRNSQYLSKTFRMMPEYIKDSETNVEGEINFGECGIELSRRFRALKVWLSFKVFGVAAFRQAIDHGIMLAEQVEAFLGKAKDWEVVTPAQLGIVTFRYIPSELASTDTINEINKKLVKEITHRGFAMLSTTELKEKVVIRLCSINPRTTTEEMLQIMMKIKALAEEVSISYPCVAE train_WT_idx003981 train +nad+ N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MSENLQLSAEEMRQLGYQAVDLIIDHMNHLKSKPVSETIDSDILRNKLTESIPENGSDPKELLHFLNRNVFNQITHVDHPHFLAFVPGPNNYVGVVADFLASGFNVFPTAWIAGAGAEQIELTTINWLKSMLGFPDSAEGLFVSGGSMANLTALTVARQAKLNNDIENAVVYFSDQTHFSVDRALKVLGFKHHQICRIETDEHLRISVSALKKQIKEDRTKGKKPFCVIANAGTTNCGAVDSLNELADLCNDEDVWLHADGSYGAPAILSEKGSAMLQGIHRADSLTLDPHKWLFQPYDVGCVLIRNSQYLSKTFRMMPEYIKDSETNVEGEINFGECGIELSRRFRALKVWLSFKVFGVAAFRQAIDHGIMLAEQVEAFLGKAKDWEVVTPAQLGIVTFRYIPSELASTDTINEINKKLVKEITHRGFAMLSTTELKEKVVIRLCSINPRTTTEEMLQIMMKIKALAEEVSISYPCVAE train_WT_idx003982 train +nad+ N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O MNASEFRRRGKEMVDYMANYMEGIEGRQVYPDVEPGYLRPLIPAAAPQEPDTFEDIINDVEKIIMPGVTHWHSPYFFAYFPTASSYPAMLADMLCGAIGCIGFSWAASPACTELETVMMDWLGKMLELPKAFLNEKAGEGGGVIQGSASEATLVALLAARTKVIHRLQAASPELTQAAIMEKLVAYSSDQAHSSVERAGLIGGVKLKAIPSDGNFAMRASALQEALERDKAAGLIPFFMVATLGTTTCCSFDNLLEVGPICNKEDIWLHVDAAYAGSAFICPEFRHLLNGVEFADSFNFNPHKWLLVNFDCSAMWVKKRTDLTGAFRLDPTYLKHSHQDSGLITDYRHWQIPLGRRFRSLKMWFVFRMYGVKGLQAYIRKHVQLSHEFESLVRQDPRFEICVEVILGLVCFRLKGSNKVNEALLQRINSAKKIHLVPCHLRDKFVLRFAICSRTVESAHVQRAWEHIKELAADVLRAERE train_WT_idx003983 train +nad+ C=C(OP(=O)(O)O)C(=O)O MFWLRGGAQSCRGGETEDRMQRGMWGVGLARRRLSTSLSALPAAARDFVEEAVRLCRPREVLLCDGSEEEGKELLRGLQDDGVLHPLPKYDNCWLARTDPRDVARVESKTVLVTPEQSDAVPPPPPSGGPPQLGNWMSPNAFQAAVQERFPGCMAGRPLYVIPFSMGPPTSPLAKLGVQVTDSPYVVLSMRIMTRVGPAVLQRLDDDFVRCLHSVGRPLPLTEPLVSSWPCDRSPVLVAHIPSERRIVSFGSGYGGNSLLGKKCFALRIASRMAQQQGWLAEHMLILGVTSPSGEKRYMAAAFPSACGKTNLAMMTPSLPGWRIHCVGDDIAWMKFDDEGRLRAINPERGFFGVAPGTSSRTNPNAMATIARNTIFTNVGLRSDGGVYWDGLDEPTEPGVTYTSWLGKPWKHGDPEPCAHPNSRFCAPADQCPIMDPRWDDPEGVPIDAIIFGGRRPRGVPLVVEAFGWRHGVFMGSAMRSEATAAAEHKGGRLMHDPFAMRPFFGYNAGRYLEHWLSTGLRSNARLPRLFHVNWFLRDNEGRFVWPGFGHNARVLAWIFGRIQGRDTARPTPIGWVPKEGDLDLGGLPGVDYSQLFPMEKGFWEEECRQLREYYGENFGADLPRDVMAELEGLEERVRKM train_WT_idx003984 train +nad+ O=C=O MFWLRGGAQSCRGGETEDRMQRGMWGVGLARRRLSTSLSALPAAARDFVEEAVRLCRPREVLLCDGSEEEGKELLRGLQDDGVLHPLPKYDNCWLARTDPRDVARVESKTVLVTPEQSDAVPPPPPSGGPPQLGNWMSPNAFQAAVQERFPGCMAGRPLYVIPFSMGPPTSPLAKLGVQVTDSPYVVLSMRIMTRVGPAVLQRLDDDFVRCLHSVGRPLPLTEPLVSSWPCDRSPVLVAHIPSERRIVSFGSGYGGNSLLGKKCFALRIASRMAQQQGWLAEHMLILGVTSPSGEKRYMAAAFPSACGKTNLAMMTPSLPGWRIHCVGDDIAWMKFDDEGRLRAINPERGFFGVAPGTSSRTNPNAMATIARNTIFTNVGLRSDGGVYWDGLDEPTEPGVTYTSWLGKPWKHGDPEPCAHPNSRFCAPADQCPIMDPRWDDPEGVPIDAIIFGGRRPRGVPLVVEAFGWRHGVFMGSAMRSEATAAAEHKGGRLMHDPFAMRPFFGYNAGRYLEHWLSTGLRSNARLPRLFHVNWFLRDNEGRFVWPGFGHNARVLAWIFGRIQGRDTARPTPIGWVPKEGDLDLGGLPGVDYSQLFPMEKGFWEEECRQLREYYGENFGADLPRDVMAELEGLEERVRKM train_WT_idx003986 train +nad+ C[C@@](O)(CCOP(=O)(O)OP(=O)(O)O)CC(=O)O MTVYTASVTAPVNIATLKYWGKRDTKLNLPTNSSISVTLSQDDLRTLTSAATAPEFERDTLWLNGEPHSIDNERTQNCLRDLRQLRKEMESKDASLPTLSQWKLHIVSENNFPTAAGLASSAAGFAALVSAIAKLYQLPQSTSEISRIARKGSGSACRSLFGGYVAWEMGKAEDGHDSMAVQIADSSDWPQMKACVLVVSDIKKDVSSTQGMQLTVATSELFKERIEHVVPKRFEVMRKAIVEKDFATFAKETMMDSNSFHATCLDSFPPIFYMNDTSKRIISWCHTINQFYGETIVAYTFDAGPNAVLYYLAENESKLFAFIYKLFGSVPGWDKKFTTEQLEAFNHQFESSNFTARELDLELQKDVARVILTQVGSGPQETNESLIDAKTGLPKE train_WT_idx003988 train +nad+ O=C(O)[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O MASELTYRGGAGAPGSASDGGEYSPKPSKPLSWLTRAARYAAAEHRPAFALAGMLLAAALFSLYAPSSDASSSAATTTTTTFSHLSSLPSSSAASLHESAGGKVPLGLRRRALRVLVTGGAGFVGSHLVDRLVERGDSVIVVDNFFTGRKDNVAHHLANPRFEVIRHDVVEPILLEVDQIYHLACPASPVHYKYNPIKTIKTNVVGTLNMLGLAKRIGAKFLLTSTSEVYGDPLQHPQVETYWGNVNPIGVRSCYDEGKRTAETLTMDYHRGANLEVRIARIFNTYGPRMCIDDGRVVSNFVAQALRKEPLTVYGDGKQTRSFQYVSDLVEGLMSLMEGEHIGPFNLGNPGEFTMLELAKVVQDTIDPNARIEFRPNTADDPHKRKPDITRAKELLGWEPKVPLREGLPLMVTDFRKRIFGDQEA train_WT_idx003989 train +nad+ CC(C)(COP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=N[C@@H](CS)C(=O)O MSLAGKKIVLGVSGGIAAYKTPELVRRLRDRGADVRVAMTEAAKAFITPLSLQAVSGYPVSDSLLDPAAEAAMGHIELGKWADLVILAPATADLIARVAAGMANDLVSTICLATPAPVAVLPAMNQQMYRAAATQHNLEVLASRGLLIWGPDSGSQACGDIGPGRMLDPLTIVDMAVAHFSPVNDLKHLNIMITAGPTREPLDPVRYISNHSSGKMGFAIAAAAARRGANVTLVSGPVSLPTPPFVKRVDVMTALEMEAAVNASVQQQNIFIGCAAVADYRAATVAPEKIKKQATQGDELTIKMVKNPDIVAGVAALKDHRPYVVGFAAETNNVEEYARQKRIRKNLDLICANDVSQPTQGFNSDNNALHLFWQDGDKVLPLERKELLGQLLLDEIVTRYDEKNRR train_WT_idx003990 train +nad+ O=C(COP(=O)(O)O)[C@H](O)[C@H](O)COP(=O)(O)O MSMKTLPKERRFETFSYLPPLSDRQIAAQIEYMIEQGFHPLIEFNEHSNPEEFYWTMWKLPLFDCKSPQQVLDEVRECRSEYGDCYIRVAGFDNIKQCQTVSFIVHRPGRY train_WT_idx003991 train +nad+ O=C(COP(=O)(O)O)[C@H](O)[C@H](O)COP(=O)(O)O MPKTQSAAGYKAGVKDYKLTYYTPDYTPKDTDLLAAFRFSPQPGVPADEAGAAIAAESSTGTWTTVWTDLLTDMDRYKGKCYHIEPVQGEENSYFAFIAYPLDLFEEGSVTNILTSIVGNVFGFKAIRSLRLEDIRFPVALVKTFQGPPHGIQVERDLLNKYGRPMLGCTIKPKLGLSAKNYGRAVYECLRGGLDFTKDDENINSQPFQRWRDRFLFVADAIHKSQAETGEIKGHYLNVTAPTCEEMMKRAEFAKELGMPIIMHDFLTAGFTANTTLAKWCRDNGVLLHIHRAMHAVIDRQRNHGIHFRVLAKCLRLSGGDHLHSGTVVGKLEGDKASTLGFVDLMREDHIEADRSRGVFFTQDWASMPGVLPVASGGIHVWHMPALVEIFGDDSVLQFGGGTLGHPWGNAPGATANRVALEACVQARNEGRDLYREGGDILREAGKWSPELAAALDLWKEIKFEFETMDKL train_WT_idx003992 train +nad+ O=C(COP(=O)(O)O)[C@H](O)[C@H](O)COP(=O)(O)O MKTLPKERRYETLSYLPPLTDQQIAKQVEFLLDQGFIPGVEFEEDPQPETHFWTMWKLPFFGGATANEVLAEVRECRSENPNCYIRVIGFDNIKQCQTVSFIVHKPNQNQGRY train_WT_idx003993 train +nad+ O=C(COP(=O)(O)O)[C@H](O)[C@H](O)COP(=O)(O)O MVQAKAGFKAGVQDYRLTYYTPDYTPKDTDLLACFRMTPQPGVPAEEAAAAVAAESSTGTWTTVWTDNLTDLDRYKGRCYDLEAVPNEDNQYFAFIAYPLDLFEEGSVTNVLTSLVGNVFGFKALRALRLEDIRFPVALIKTFQGPPHGITVERDKLNKYGRPLLGCTIKPKLGLSAKNYGRAVYECLRGGLDFTKDDENINSQPFMRWRDRFLFVQEAIEKAQAETNEMKGHYLNVTAGTCEEMMKRAEFAKEIGTPIIMHDFFTGGFTANTTLARWCRDNGILLHIHRAMHAVVDRQKNHGIHFRVLAKCLRLSGGDHLHSGTVVGKLEGERGITMGFVDLMREDYVEEDRSRGIFFTQDYASMPGTMPVASGGIHVWHMPALVEIFGDDSCLQFGGGTLGHPWGNAPGATANRVALEACVQARNEGRNLAREGNDVIREACRWSPELAAACELWKEIKFEFEAMDTL train_WT_idx003994 train +nad+ O=C=O MKTLPKERRYETLSYLPPLTDQQIAKQVEFLLDQGFIPGVEFEEDPQPETHFWTMWKLPFFGGATANEVLAEVRECRSENPNCYIRVIGFDNIKQCQTVSFIVHKPNQNQGRY train_WT_idx003995 train +nad+ O=C=O MVQAKAGFKAGVQDYRLTYYTPDYTPKDTDLLACFRMTPQPGVPAEEAAAAVAAESSTGTWTTVWTDNLTDLDRYKGRCYDLEAVPNEDNQYFAFIAYPLDLFEEGSVTNVLTSLVGNVFGFKALRALRLEDIRFPVALIKTFQGPPHGITVERDKLNKYGRPLLGCTIKPKLGLSAKNYGRAVYECLRGGLDFTKDDENINSQPFMRWRDRFLFVQEAIEKAQAETNEMKGHYLNVTAGTCEEMMKRAEFAKEIGTPIIMHDFFTGGFTANTTLARWCRDNGILLHIHRAMHAVVDRQKNHGIHFRVLAKCLRLSGGDHLHSGTVVGKLEGERGITMGFVDLMREDYVEEDRSRGIFFTQDYASMPGTMPVASGGIHVWHMPALVEIFGDDSCLQFGGGTLGHPWGNAPGATANRVALEACVQARNEGRNLAREGNDVIREACRWSPELAAACELWKEIKFEFEAMDTL train_WT_idx003996 train +nad+ O=C(COP(=O)(O)O)[C@H](O)[C@H](O)COP(=O)(O)O MRITQGCFSFLPDLTDEQISAQVDYCLGRGWAVSLEHTDDPHPRNTYWEMWGMPMFDLRDPKGVMIELDECRKAWPGRYIRINAFDSTRGFETVTMSFIVNRPEVEPSLRMERTEVDGRSIRYTHSIVR train_WT_idx003997 train +nad+ O=C(COP(=O)(O)O)[C@H](O)[C@H](O)COP(=O)(O)O MDTKTTEIKGKERYKAGVLKYAQMGYWDGDYVPKDTDVLALFRITPQEGVDPVEAAAAVAGESSTATWTVVWTDRLTACDSYRAKAYRVEPVPGTPGQYFCYVAYDLILFEEGSIANLTASIIGNVFSFKPLKAARLEDMRFPVAYVKTYKGPPTGIVGERERLDKFGKPLLGATTKPKLGLSGKNYGRVVYEGLKGGLDFMKDDENINSQPFMHWRDRFLYVMEAVNLASAQTGEVKGHYLNITAGTMEEMYRRAEFAKSLGSVIVMVDLIIGYTAIQSISEWCRQNDMILHMHRAGHGTYTRQKNHGISFRVIAKWLRLAGVDHLHCGTAVGKLEGDPLTVQGYYNVCREPFNTVDLPRGIFFEQDWADLRKVMPVASGGIHAGQMHQLLSLFGDDVVLQFGGGTIGHPMGIQAGATANRVALEAMVLARNEGRNIDVEGPEILRAAAKWCKPLEAALDTWGNITFNYTSTDTSDFVPTASVAM train_WT_idx003998 train +nad+ O=C(O)c1ccccc1NCC(=O)[C@H](O)[C@H](O)COP(=O)(O)O MRRLWEIVEAKKKDILEIDGENLIVQRRNHRFLEVLSGKERVKIIAEFKKASPSAGDINADASLEDFIRMYDELADAISILTEKHYFKGDPAFVRAARNLTCRPILAKDFYIDTVQVKLASSVGADAILIIARILTAEQIKEIYEAAEELGMDSLVEVHSREDLEKVFSVIRPKIIGINTRDLDTFEIKKNVLWELLPLVPDDTVVVAESGIKDPRELKDLRGKVNAVLVGTSIMKAENPRRFLEEMRAWSE train_WT_idx003999 train +citral O=C(O)c1ccccc1NCC(=O)[C@H](O)[C@H](O)COP(=O)(O)O MSPATVLDSILEGVRADVAAREASVSLSEIKAAAAAAPPPLDVMAALREPGIGVIAEVKRASPSAGALATIADPAKLAQAYQDGGARIVSVVTEQRRFQGSLDDLDAVRASVSIPVLRKDFVVQPYQIHEARAHGADMLLLIVAALEQSVLVSMLDRTESLGMTALVEVHTEQEADRALKAGAKVIGVNARDLMTLDVDRDCFARIAPGLPSSVIRIAESGVRGTADLLAYAGAGADAVLVGEGLVTSGDPRAAVADLVTAGTHPSCPKPAR train_WT_idx004000 train +citral O=C(O)c1ccccc1NCC(=O)[C@H](O)[C@H](O)COP(=O)(O)O MPRYLKGWLKDVVQLSLRRPSFRASRQRPIISLNERILEFNKRNITAIIAEYKRKSPSGLDVERDPIEYSKFMERYAVGLSILTEEKYFNGSYETLRKIASSVSIPILMKDFIVKESQIDDAYNLGADTVLLIVKILTERELESLLEYARSYGMEPLIEINDENDLDIALRIGARFIGINSRDLETLEINKENQRKLISMIPSNVVKVAESGISERNEIEELRKLGVNAFLIGSSLMRNPEKIKEFIL train_WT_idx004001 train +nad+ O=C(O)c1ccccc1NCC(=O)[C@H](O)[C@H](O)COP(=O)(O)O MMQTVLAKIVADKAIWVEARKQQQPLASFQNEVQPSTRHFYDALQGARTAFILECKKASPSKGVIRDDFDPARIAAIYKHYASAISVLTDEKYFQGSFNFLPIVSQIAPQPILCKDFIIDPYQIYLARYYQADACLLMLSVLDDDQYRQLAAVAHSLEMGVLTEVSNEEEQERAIALGAKVVGINNRDLRDLSIDLNRTRELAPKLGHNVTVISESGINTYAQVRELSHFANGFLIGSALMAHDDLHAAVRRVLLGENKVCGLTRGQDAKAAYDAGAIYGGLIFVATSPRCVNVEQAQEVMAAAPLQYVGVFRNHDIADVVDKAKVLSLAAVQLHGNEEQLYIDTLREALPAHVAIWKALSVGETLPAREFQHVDKYVLDNGQGGSGQRFDWSLLNGQSLGNVLLAGGLGADNCVEAAQTGCAGLDFNSAVESQPGIKDARLLASVFQTLRAY train_WT_idx004002 train +nad+ [Mn+2] MSPSKMNATVGSTSEVEQKIRQELALSDEVTTIRRNAPAAVLYEDGLKENKTVISSSGALIAYSGVKTGRSPKDKRIVEEPTSKDEIWWGPVNKPCSERTWSINRERAADYLRTRDHIYIVDAFAGWDPKYRIKVRVVCARAYHALFMTNMLIRPTEEELAHFGEPDFTVWNAGQFPANLHTQDMSSKSTIEINFKAMEMIILGTEYAGEMKKGIFTVMFYLMPVHHNVLTLHSSANQGIQNGDVTLFFGLSGTGKTTLSADPHRLLIGDDEHCWSDHGVFNIEGGCYAKCINLSAEKEPEIFDAIKFGSVLENVIYDEKSHVVDYDDSSITENTRCAYPIDYIPSAKIPCLADSHPKNIILLTCDASGVLPPVSKLTPEQVMYHFISGYTSKMAGTEQGVTEPEPTFSSCFGQPFLALHPIRYATMLATKMSQHKANAYLINTGWTGSSYVSGGKRCPLKYTRAILDSIHDGSLANETYETLPIFNLQVPTKVNGVPAELLNPAKNWSQGESKYRGAVTNLANLFVQNFKIYQDRATPDVLAAGPQFE train_WT_idx004003 train +nad+ O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSPSKMNATVGSTSEVEQKIRQELALSDEVTTIRRNAPAAVLYEDGLKENKTVISSSGALIAYSGVKTGRSPKDKRIVEEPTSKDEIWWGPVNKPCSERTWSINRERAADYLRTRDHIYIVDAFAGWDPKYRIKVRVVCARAYHALFMTNMLIRPTEEELAHFGEPDFTVWNAGQFPANLHTQDMSSKSTIEINFKAMEMIILGTEYAGEMKKGIFTVMFYLMPVHHNVLTLHSSANQGIQNGDVTLFFGLSGTGKTTLSADPHRLLIGDDEHCWSDHGVFNIEGGCYAKCINLSAEKEPEIFDAIKFGSVLENVIYDEKSHVVDYDDSSITENTRCAYPIDYIPSAKIPCLADSHPKNIILLTCDASGVLPPVSKLTPEQVMYHFISGYTSKMAGTEQGVTEPEPTFSSCFGQPFLALHPIRYATMLATKMSQHKANAYLINTGWTGSSYVSGGKRCPLKYTRAILDSIHDGSLANETYETLPIFNLQVPTKVNGVPAELLNPAKNWSQGESKYRGAVTNLANLFVQNFKIYQDRATPDVLAAGPQFE train_WT_idx004004 train +nad+ N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1 MSPSKMNATVGSTSEVEQKIRQELALSDEVTTIRRNAPAAVLYEDGLKENKTVISSSGALIAYSGVKTGRSPKDKRIVEEPTSKDEIWWGPVNKPCSERTWSINRERAADYLRTRDHIYIVDAFAGWDPKYRIKVRVVCARAYHALFMTNMLIRPTEEELAHFGEPDFTVWNAGQFPANLHTQDMSSKSTIEINFKAMEMIILGTEYAGEMKKGIFTVMFYLMPVHHNVLTLHSSANQGIQNGDVTLFFGLSGTGKTTLSADPHRLLIGDDEHCWSDHGVFNIEGGCYAKCINLSAEKEPEIFDAIKFGSVLENVIYDEKSHVVDYDDSSITENTRCAYPIDYIPSAKIPCLADSHPKNIILLTCDASGVLPPVSKLTPEQVMYHFISGYTSKMAGTEQGVTEPEPTFSSCFGQPFLALHPIRYATMLATKMSQHKANAYLINTGWTGSSYVSGGKRCPLKYTRAILDSIHDGSLANETYETLPIFNLQVPTKVNGVPAELLNPAKNWSQGESKYRGAVTNLANLFVQNFKIYQDRATPDVLAAGPQFE train_WT_idx004005 train +acetaldehyde CC(=O)C(=O)[O-] MSLNDDATFWRNARQHLVRYGGTFEPMIIERAKGSFVYDADGRAILDFTSGQMSAVLGHCHPEIVSVIGEYAGKLDHLFSGMLSRPVVDLATRLANITPPGLDRALLLSTGAESNEAAIRMAKLVTGKYEIVGFAQSWHGMTGAAASATYSAGRKGVGPAAVGSFAIPAPFTYRPRFERNGAYDYLAELDYAFDLIDRQSSGNLAAFIAEPILSSGGIIELPDGYMAALKRKCEARGMLLILDEAQTGVGRTGTMFACQRDGVTPDILTLSKTLGAGLPLAAIVTSAAIEERAHELGYLFYTTHVSDPLPAAVGLRVLDVVQRDGLVARANVMGDRLRRGLLDLMERFDCIGDVRGRGLLLGVEIVKDRRTKEPADGLGAKITRECMNLGLSMNIVQLPGMGGVFRIAPPLTVSEDEIDLGLSLLGQAIERAL train_WT_idx004007 train +acetaldehyde Cc1ncc(COP(=O)(O)O)c(C=O)c1O MSLNDDATFWRNARQHLVRYGGTFEPMIIERAKGSFVYDADGRAILDFTSGQMSAVLGHCHPEIVSVIGEYAGKLDHLFSGMLSRPVVDLATRLANITPPGLDRALLLSTGAESNEAAIRMAKLVTGKYEIVGFAQSWHGMTGAAASATYSAGRKGVGPAAVGSFAIPAPFTYRPRFERNGAYDYLAELDYAFDLIDRQSSGNLAAFIAEPILSSGGIIELPDGYMAALKRKCEARGMLLILDEAQTGVGRTGTMFACQRDGVTPDILTLSKTLGAGLPLAAIVTSAAIEERAHELGYLFYTTHVSDPLPAAVGLRVLDVVQRDGLVARANVMGDRLRRGLLDLMERFDCIGDVRGRGLLLGVEIVKDRRTKEPADGLGAKITRECMNLGLSMNIVQLPGMGGVFRIAPPLTVSEDEIDLGLSLLGQAIERAL train_WT_idx004008 train +nadh CC(C)(N)C(=O)O MSLNDDATFWRNARQHLVRYGGTFEPMIIERAKGSFVYDADGRAILDFTSGQMSAVLGHCHPEIVSVIGEYAGKLDHLFSGMLSRPVVDLATRLANITPPGLDRALLLSTGAESNEAAIRMAKLVTGKYEIVGFAQSWHGMTGAAASATYSAGRKGVGPAAVGSFAIPAPFTYRPRFERNGAYDYLAELDYAFDLIDRQSSGNLAAFIAEPILSSGGIIELPDGYMAALKRKCEARGMLLILDEAQTGVGRTGTMFACQRDGVTPDILTLSKTLGAGLPLAAIVTSAAIEERAHELGYLFYTTHVSDPLPAAVGLRVLDVVQRDGLVARANVMGDRLRRGLLDLMERFDCIGDVRGRGLLLGVEIVKDRRTKEPADGLGAKITRECMNLGLSMNIVQLPGMGGVFRIAPPLTVSEDEIDLGLSLLGQAIERAL train_WT_idx004009 train +acetaldehyde [Mg+2] MSLNDDATFWRNARQHLVRYGGTFEPMIIERAKGSFVYDADGRAILDFTSGQMSAVLGHCHPEIVSVIGEYAGKLDHLFSGMLSRPVVDLATRLANITPPGLDRALLLSTGAESNEAAIRMAKLVTGKYEIVGFAQSWHGMTGAAASATYSAGRKGVGPAAVGSFAIPAPFTYRPRFERNGAYDYLAELDYAFDLIDRQSSGNLAAFIAEPILSSGGIIELPDGYMAALKRKCEARGMLLILDEAQTGVGRTGTMFACQRDGVTPDILTLSKTLGAGLPLAAIVTSAAIEERAHELGYLFYTTHVSDPLPAAVGLRVLDVVQRDGLVARANVMGDRLRRGLLDLMERFDCIGDVRGRGLLLGVEIVKDRRTKEPADGLGAKITRECMNLGLSMNIVQLPGMGGVFRIAPPLTVSEDEIDLGLSLLGQAIERAL train_WT_idx004010 train +propanal [Ca+2] MSLNDDATFWRNARQHLVRYGGTFEPMIIERAKGSFVYDADGRAILDFTSGQMSAVLGHCHPEIVSVIGEYAGKLDHLFSGMLSRPVVDLATRLANITPPGLDRALLLSTGAESNEAAIRMAKLVTGKYEIVGFAQSWHGMTGAAASATYSAGRKGVGPAAVGSFAIPAPFTYRPRFERNGAYDYLAELDYAFDLIDRQSSGNLAAFIAEPILSSGGIIELPDGYMAALKRKCEARGMLLILDEAQTGVGRTGTMFACQRDGVTPDILTLSKTLGAGLPLAAIVTSAAIEERAHELGYLFYTTHVSDPLPAAVGLRVLDVVQRDGLVARANVMGDRLRRGLLDLMERFDCIGDVRGRGLLLGVEIVKDRRTKEPADGLGAKITRECMNLGLSMNIVQLPGMGGVFRIAPPLTVSEDEIDLGLSLLGQAIERAL train_WT_idx004011 train +propanal [Na+] MSLNDDATFWRNARQHLVRYGGTFEPMIIERAKGSFVYDADGRAILDFTSGQMSAVLGHCHPEIVSVIGEYAGKLDHLFSGMLSRPVVDLATRLANITPPGLDRALLLSTGAESNEAAIRMAKLVTGKYEIVGFAQSWHGMTGAAASATYSAGRKGVGPAAVGSFAIPAPFTYRPRFERNGAYDYLAELDYAFDLIDRQSSGNLAAFIAEPILSSGGIIELPDGYMAALKRKCEARGMLLILDEAQTGVGRTGTMFACQRDGVTPDILTLSKTLGAGLPLAAIVTSAAIEERAHELGYLFYTTHVSDPLPAAVGLRVLDVVQRDGLVARANVMGDRLRRGLLDLMERFDCIGDVRGRGLLLGVEIVKDRRTKEPADGLGAKITRECMNLGLSMNIVQLPGMGGVFRIAPPLTVSEDEIDLGLSLLGQAIERAL train_WT_idx004012 train +benzaldehyde [Ba+2] MSLNDDATFWRNARQHLVRYGGTFEPMIIERAKGSFVYDADGRAILDFTSGQMSAVLGHCHPEIVSVIGEYAGKLDHLFSGMLSRPVVDLATRLANITPPGLDRALLLSTGAESNEAAIRMAKLVTGKYEIVGFAQSWHGMTGAAASATYSAGRKGVGPAAVGSFAIPAPFTYRPRFERNGAYDYLAELDYAFDLIDRQSSGNLAAFIAEPILSSGGIIELPDGYMAALKRKCEARGMLLILDEAQTGVGRTGTMFACQRDGVTPDILTLSKTLGAGLPLAAIVTSAAIEERAHELGYLFYTTHVSDPLPAAVGLRVLDVVQRDGLVARANVMGDRLRRGLLDLMERFDCIGDVRGRGLLLGVEIVKDRRTKEPADGLGAKITRECMNLGLSMNIVQLPGMGGVFRIAPPLTVSEDEIDLGLSLLGQAIERAL train_WT_idx004013 train +acetaldehyde CCCCC(=O)C(=O)[O-] MASVHGTTYELLRRQGIDTVFGNPGSNELPFLKDFPEDFRYILALQEACVVGIADGYAQASRKPAFINLHSAAGTGNAMGALSNAWNSHSPLIVTAGQQTRAMIGVEALLTNVDAANLPRPLVKWSYEPASAAEVPHAMSRAIHMASMAPQGPVYLSVPYDDWDKDADPQSHHLFDRHVSSSVRLNDQDLDILVKALNSASNPAIVLGPDVDAANANADCVMLAERLKAPVWVAPSAPRCPFPTRHPCFRGLMPAGIAAISQLLEGHDVVLVIGAPVFRYHQYDPGQYLKPGTRLISVTCDPLEAARAPMGDAIVADIGAMASALANLVEESSRQLPTAAPEPAKVDQDAGRLHPETVFDTLNDMAPENAIYLNESTSTTAQMWQRLNMRNPGSYYFCAAGGLGFALPAAIGVQLAEPERQVIAVIGDGSANYSISALWTAAQYNIPTIFVIMNNGTYGALRWFAGVLEAENVPGLDVPGIDFRALAKGYGVQALKADNLEQLKGSLQEALSAKGPVLIEVSTVSPVK train_WT_idx004015 train +acetaldehyde CCCC(=O)C(=O)[O-] MASVHGTTYELLRRQGIDTVFGNPGSNELPFLKDFPEDFRYILALQEACVVGIADGYAQASRKPAFINLHSAAGTGNAMGALSNAWNSHSPLIVTAGQQTRAMIGVEALLTNVDAANLPRPLVKWSYEPASAAEVPHAMSRAIHMASMAPQGPVYLSVPYDDWDKDADPQSHHLFDRHVSSSVRLNDQDLDILVKALNSASNPAIVLGPDVDAANANADCVMLAERLKAPVWVAPSAPRCPFPTRHPCFRGLMPAGIAAISQLLEGHDVVLVIGAPVFRYHQYDPGQYLKPGTRLISVTCDPLEAARAPMGDAIVADIGAMASALANLVEESSRQLPTAAPEPAKVDQDAGRLHPETVFDTLNDMAPENAIYLNESTSTTAQMWQRLNMRNPGSYYFCAAGGLGFALPAAIGVQLAEPERQVIAVIGDGSANYSISALWTAAQYNIPTIFVIMNNGTYGALRWFAGVLEAENVPGLDVPGIDFRALAKGYGVQALKADNLEQLKGSLQEALSAKGPVLIEVSTVSPVK train_WT_idx004016 train +propanal CC(C)CC(=O)C(=O)O MASVHGTTYELLRRQGIDTVFGNPGSNELPFLKDFPEDFRYILALQEACVVGIADGYAQASRKPAFINLHSAAGTGNAMGALSNAWNSHSPLIVTAGQQTRAMIGVEALLTNVDAANLPRPLVKWSYEPASAAEVPHAMSRAIHMASMAPQGPVYLSVPYDDWDKDADPQSHHLFDRHVSSSVRLNDQDLDILVKALNSASNPAIVLGPDVDAANANADCVMLAERLKAPVWVAPSAPRCPFPTRHPCFRGLMPAGIAAISQLLEGHDVVLVIGAPVFRYHQYDPGQYLKPGTRLISVTCDPLEAARAPMGDAIVADIGAMASALANLVEESSRQLPTAAPEPAKVDQDAGRLHPETVFDTLNDMAPENAIYLNESTSTTAQMWQRLNMRNPGSYYFCAAGGLGFALPAAIGVQLAEPERQVIAVIGDGSANYSISALWTAAQYNIPTIFVIMNNGTYGALRWFAGVLEAENVPGLDVPGIDFRALAKGYGVQALKADNLEQLKGSLQEALSAKGPVLIEVSTVSPVK train_WT_idx004017 train +propanal O=C(O)C(=O)Cc1c[nH]c2ccccc12 MRTPYCVADYLLDRLTDCGADHLFGVPGDYNLQFLDHVIDSPDICWVGCANELNASYAADGYARCKGFAALLTTFGVGELSAMNGIAGSYAEHVPVLHIVGAPGTAAQQRGELLHHTLGDGEFRHFYHMSEPITVAQAVLTEQNACYEIDRVLTTMLRERRPGYLMLPADVAKKAATPPVNALTHKQAHADSACLKAFRDAAENKLAMSKRTALLADFLVLRHGLKHALQKWVKEVPMAHATMLMGKGIFDERQAGFYGTYSGSASTGAVKEAIEGADTVLCVGTRFTDTLTAGFTHQLTPAQTIEVQPHAARVGDVWFTGIPMNQAIETLVELCKQHVHAGLMSSSSGAIPFPQPDGSLTQENFWRTLQTFIRPGDIILADQGTSAFGAIDLRLPADVNFIVQPLWGSIGYTLAAAFGAQTACPNRRVIVLTGDGAAQLTIQELGSMLRDKQHPIILVLNNEGYTVERAIHGAEQRYNDIALWNWTHIPQALSLDPQSECWRVSEAEQLADVLEKVAHHERLSLIEVMLPKADIPPLLGALTKALEACNNA train_WT_idx004018 train +propanal O=C(O)C(=O)c1ccccc1 MRTPYCVADYLLDRLTDCGADHLFGVPGDYNLQFLDHVIDSPDICWVGCANELNASYAADGYARCKGFAALLTTFGVGELSAMNGIAGSYAEHVPVLHIVGAPGTAAQQRGELLHHTLGDGEFRHFYHMSEPITVAQAVLTEQNACYEIDRVLTTMLRERRPGYLMLPADVAKKAATPPVNALTHKQAHADSACLKAFRDAAENKLAMSKRTALLADFLVLRHGLKHALQKWVKEVPMAHATMLMGKGIFDERQAGFYGTYSGSASTGAVKEAIEGADTVLCVGTRFTDTLTAGFTHQLTPAQTIEVQPHAARVGDVWFTGIPMNQAIETLVELCKQHVHAGLMSSSSGAIPFPQPDGSLTQENFWRTLQTFIRPGDIILADQGTSAFGAIDLRLPADVNFIVQPLWGSIGYTLAAAFGAQTACPNRRVIVLTGDGAAQLTIQELGSMLRDKQHPIILVLNNEGYTVERAIHGAEQRYNDIALWNWTHIPQALSLDPQSECWRVSEAEQLADVLEKVAHHERLSLIEVMLPKADIPPLLGALTKALEACNNA train_WT_idx004019 train +2,5-dioxopentanoate CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)C(=O)O MSNDDNVELTDGFHVLIDALKMNDIDTMYGVVGIPITNLARMWQDDGQRFYSFRHEQHAGYAASIAGYIEGKPGVCLTVSAPGFLNGVTSLAHATTNCFPMILLSGSSEREIVDLQQGDYEEMDQMNVARPHCKASFRINSIKDIPIGIARAVRTAVSGRPGGVYVDLPAKLFGQTISVEEANKLLFKPIDPAPAQIPAEDAIARAADLIKNAKRPVIMLGKGAAYAQCDDEIRALVEETGIPFLPMGMAKGLLPDNHPQSAAATRAFALAQCDVCVLIGARLNWLMQHGKGKTWGDELKKYVQIDIQANEMDSNQPIAAPVVGDIKSAVSLLRKALKGAPKADAEWTGALKAKVDGNKAKLAGKMTAETPSGMMNYSNSLGVVRDFMLANPDISLVNEGANALDNTRMIVDMLKPRKRLDSGTWGVMGIGMGYCVAAAAVTGKPVIAVEGDSAFGFSGMELETICRYNLPVTVIIMNNGGIYKGNEADPQPGVISCTRLTRGRYDMMMEAFGGKGYVANTPAELKAALEEAVASGKPCLINAMIDPDAGVESGRIKSLNVVSKVGKK train_WT_idx004020 train +nadp+ CC(=O)Oc1ccc(O)cc1 MNVKETKLEDVLKSRGIDMKDAYNISEADIPEAKESTQKLMDIYYTLKVTADMEAAYWYNRTWWENDGEVIEVRRAKAVAASLSHMTPTILPYEKLVMNKTKNVRGAFPFPWVCASFFNAQAEALMNEVDAPAENEADSVSVVGAGGGNVTESYGNVISIAKKFGMRKEEIPVLVKTSKPWEGISVEELSNKYSKMTPGYDQFKNIMESVICMFDSFAIPQGREVINYYMPLQYGFDGIIKLCDEKIAEVMGEAGDDGDFGMSRGYYYAAMKEITKGLSAWCENYSKRAKYLASIETDSEIKANYEKIEEVMGNIAHKKPANFWEAIQMTLCCHFGVVNEDPQSGLSIGRLGQVLQPFYEKDVEDGIMTDEEVIELLELYRIKITCIECFASAGVSGGVLSGNTFNNLSLGGQNYDGLSAVTPLEYLIVEAGMRNQTPQPTLSVLYDEKTPEDFLMKAASCTKLGLGYPAWMNNQTGMNFMMRNYGPEGMDLHDARAWCLGGCLESAPGCFLPLEYNGKVTMIPGGASPTCGTGVHFIGMPKVLELVLTNGLDKRTGKQVYPPHNKKLDSYETMVNQWKEYMELTTDVVNRCNNIQMDIWRKYNMPAVNSLLKPDCFKKGKHIGTMGARYNSCINFESCGTITFVNSLSSIKKNVFDDSKFTIEEMTDAMLNNFGFKTAYETEVFSPDFRESTDKSTKYEKIFAACVNAPKYGNADKYADEIFKAYHYYIYDMTHKFRSYYGKPLYLCQISVSTHGPQGFVTLATADGRLAGTTYSDGSVSAAAGTDKNGIYAIFESATVYDHSMHQNAQMNLKLHPTAVKGINGTRKLLDLVRAYMRKGGFHVQFNVVDSKTLRDAQLTPEKYRELMVRVAGFTQYWCEIGKPIQDEVIYRTEYDK train_WT_idx004021 train +propanal CC(=O)Oc1ccc(O)cc1 MRHYDCKNYINLDCEKGLCALTKGMVPIDGEGSEACPNFKPAEKCGNCKNFCNPDKYGLGTCTGLEKENWAYATCGASACPSYKAE train_WT_idx004022 train +heptanal N#CC(O)c1ccccc1 MEKSMVFHVLLVLQLCVHLQSEVQSLATPSEHDFSYSKSVVNATDLPQEEVYDYIVVGGGTAGCPLAATLSLNYSVLVLERGSFPTSYPNVLTQDGFIYNLQQEDDGETPVQRVMSEDGIPTVRGRILGGTSIINAGVYARASISFFSQSGVEWDMDLVNATYEWIEDTIVYKPNAFAWQTVTQQAFLEAGVLPDNGFSLDHVLGTRITGSTFDNNGTRHAADELLNKGDLDNLRVAVHANVEKILISSTFESNLSARGVIFKDSNGTSHRAYVRNQGEVILSAGTMGTPQLLLLSGVGPESYLSSLGIPVVIDHPYVGHFLYDNPRNFINILPPNPVEGSIVTALGIRNNFWQCSISGGPLTVPPYSFFPSQSYPLPNSTFVHIPNKVPGPLSHGFLTLNSSNDVTVGPNVIFNYYSNATDLAHCVSGMKQFGDLLRTDAFEPYKTQDLPGVEGFTFLGVPFPNNQTYDALETFCNDSLASYWHYHGGCIVGKVVDGGLRVRGIDALRVVDSSTFPVTPASHPTGFYLMLGRYMGLQILQERSPWAGISSA train_WT_idx004024 train +nad+ [C-]#N MEKSMVFHVLLVLQLCVHLQSEVQSLATPSEHDFSYSKSVVNATDLPQEEVYDYIVVGGGTAGCPLAATLSLNYSVLVLERGSFPTSYPNVLTQDGFIYNLQQEDDGETPVQRVMSEDGIPTVRGRILGGTSIINAGVYARASISFFSQSGVEWDMDLVNATYEWIEDTIVYKPNAFAWQTVTQQAFLEAGVLPDNGFSLDHVLGTRITGSTFDNNGTRHAADELLNKGDLDNLRVAVHANVEKILISSTFESNLSARGVIFKDSNGTSHRAYVRNQGEVILSAGTMGTPQLLLLSGVGPESYLSSLGIPVVIDHPYVGHFLYDNPRNFINILPPNPVEGSIVTALGIRNNFWQCSISGGPLTVPPYSFFPSQSYPLPNSTFVHIPNKVPGPLSHGFLTLNSSNDVTVGPNVIFNYYSNATDLAHCVSGMKQFGDLLRTDAFEPYKTQDLPGVEGFTFLGVPFPNNQTYDALETFCNDSLASYWHYHGGCIVGKVVDGGLRVRGIDALRVVDSSTFPVTPASHPTGFYLMLGRYMGLQILQERSPWAGISSA train_WT_idx004026 train +p-nitrophenyl acetate CC(C)C=O MEKSMVFHVLLVLQLCVHLQSEVQSLATPSEHDFSYSKSVVNATDLPQEEVYDYIVVGGGTAGCPLAATLSLNYSVLVLERGSFPTSYPNVLTQDGFIYNLQQEDDGETPVQRVMSEDGIPTVRGRILGGTSIINAGVYARASISFFSQSGVEWDMDLVNATYEWIEDTIVYKPNAFAWQTVTQQAFLEAGVLPDNGFSLDHVLGTRITGSTFDNNGTRHAADELLNKGDLDNLRVAVHANVEKILISSTFESNLSARGVIFKDSNGTSHRAYVRNQGEVILSAGTMGTPQLLLLSGVGPESYLSSLGIPVVIDHPYVGHFLYDNPRNFINILPPNPVEGSIVTALGIRNNFWQCSISGGPLTVPPYSFFPSQSYPLPNSTFVHIPNKVPGPLSHGFLTLNSSNDVTVGPNVIFNYYSNATDLAHCVSGMKQFGDLLRTDAFEPYKTQDLPGVEGFTFLGVPFPNNQTYDALETFCNDSLASYWHYHGGCIVGKVVDGGLRVRGIDALRVVDSSTFPVTPASHPTGFYLMLGRYMGLQILQERSPWAGISSA train_WT_idx004027 train +acetaldehyde CC(C)(C)C=O MEKSMVFHVLLVLQLCVHLQSEVQSLATPSEHDFSYSKSVVNATDLPQEEVYDYIVVGGGTAGCPLAATLSLNYSVLVLERGSFPTSYPNVLTQDGFIYNLQQEDDGETPVQRVMSEDGIPTVRGRILGGTSIINAGVYARASISFFSQSGVEWDMDLVNATYEWIEDTIVYKPNAFAWQTVTQQAFLEAGVLPDNGFSLDHVLGTRITGSTFDNNGTRHAADELLNKGDLDNLRVAVHANVEKILISSTFESNLSARGVIFKDSNGTSHRAYVRNQGEVILSAGTMGTPQLLLLSGVGPESYLSSLGIPVVIDHPYVGHFLYDNPRNFINILPPNPVEGSIVTALGIRNNFWQCSISGGPLTVPPYSFFPSQSYPLPNSTFVHIPNKVPGPLSHGFLTLNSSNDVTVGPNVIFNYYSNATDLAHCVSGMKQFGDLLRTDAFEPYKTQDLPGVEGFTFLGVPFPNNQTYDALETFCNDSLASYWHYHGGCIVGKVVDGGLRVRGIDALRVVDSSTFPVTPASHPTGFYLMLGRYMGLQILQERSPWAGISSA train_WT_idx004028 train +phenylacetaldehyde O=C[C@H](O)COP(=O)(O)O MSKRVEVLLTQLPAYNRLKTPYEAELIETAKKMTAPGKGLLAADESTGSCSKRFAGIGLSNTAEHRRQYRALMLECEGFEQYISGVILHDETVYQKAKTGETFPQYLRRRGVVPGIKTDCGLEPLVEGAKGEQMTAGLDGYIKRAKKYYAMGCRFCKWRNVYKIQNGTVSEAVVRFNAETLARYAILSQLCGLVPIVEPEVMIDGTHDIETCQRVSQHVWSEVVSALHRHGVVWEGCLLKPNMVVPGAESGLKATAEQVAEYTVKTLARVIPPALPGVTFLSGGLSEVMASEYLNAMNNCPLPRPWKLTFSYARALQSSAIKAWGGKESGVEAGRRAFMHRAKMNSLAQLGKYNRADDDKDSQSLYVAGNTY train_WT_idx004031 train +nadp+ O=C(CO)COP(=O)(O)O MPHSHPALTPEQKKELSDIAHRIVAPGKGILAADESTGSIAKRLQSIGTENTEENRRFYRQLLLTADDRVNPCIGGVILFHETLYQKADDGRPFPQVIKSKGGVVGIKVDKGVVPLAGTNGETTTQGLDGLSERCAQYKKDGADFAKWRCVLKIGEHTPSALAIMENANVLARYASICQQNGIVPIVEPEILPDGDHDLKRCQYVTEKVLAAVYKALSDHHIYLEGTLLKPNMVTPGHACTQKYSHEEIAMATVTALRRTVPPAVTGVTFLSGGQSEEEASINLNAINKCPLLKPWALTFSYGRALQASALKAWGGKKENLKAAQEEYVKRALANSLACQGKYTPSGQAGAAASESLFISNHAY train_WT_idx004032 train +nadp+ O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)CO MAALYPALTPEQKKELAEIAQRIVSNGKGILAADESTGTMGKRLSAIKVENVDENRRVYRQLLFSSDPSVTKAIGGVIFYEETLYQKTDDGTPFVKLIKDRGIVVGIKVDKGTVPLAGTDGESTTQGLDGLAERCARYKKDGADFAKWRCVLKISKNTPSALAIAENANVLARYASICQQNGLVPIVEPEILPDGDHDLKTCQYVTEKVLAATYKALSDHHVYLEGSLLKPNMVTAGQASKIRCSPQEVAMATVTALRRTVPSAVPGITFLSGGQSEEDASLNLNAINQLPLERPWALSFSYGRALQASVLKAWAGAPANIPAAKKEFEKRAAINGLAAQGKYVPAGSSGSAASESLFIANHNY train_WT_idx004033 train +formaldehyde [C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+3] MSKIFDFVKPGVITGDDVQKVFQVAKENNFALPAVNCVGTDSINAVLETAAKVKAPVIVQFSNGGASFIAGKGVKSDVPQGAAILGAISGAHHVHQMAEHYGVPVILHTDHCAKKLLPWIDGLLDAGEKHFAATGKPLFSSHMIDLSEESLQENIEICSKYLERMSKIGMTLEIELGCTGGEEDGVDNSHMDASALYTQPEDVDYAYTELSKISPRFTIAASFGNVHGVYKPGNVVLTPTILRDSQEYVSKKHNLPHNSLNFVFHGGSGSTAQEIKDSVSYGVVKMNIDTDTQWATWEGVLNYYKANEAYLQGQLGNPKGEDQPNKKYYDPRVWLRAGQTSMIARLEKAFQELNAIDVL train_WT_idx004035 train +acetaldehyde O=P(O)(O)OC[C@H]1OC(O)(COP(=O)(O)O)[C@@H](O)[C@H]1O MPLCTLRQMLGEARKHKYGVGAFNVNNMEQIQGIMKAVVQLKSPVILQCSRGALKYSDMIYLKKLCEAALEKHPDIPICIHLDHGDTLESVKMAIDLGFSSVMIDASHHPFDENVRITKEVVAYAHARGVSVEAELGTLGGIEEDVQNTVQLTEPQDAKKFVELTGVDALAVAIGTSHGAYKFKSESDIRLAIDRVKTISDLTGIPLVMHGSSSVPKDVKDMINKYGGKMPDAVGVPIESIVHAIGEGVCKINVDSDSRMAMTGAIRKVFVEHPEKFDPRDYLGPGRDAITEMLIPKIKAFGSAGHAGDYKVVSLEEAKAWYK train_WT_idx004036 train +propanal O=C[C@H](O)COP(=O)(O)O MAAKTVNYKELGLCNHKEMFEHAIKGGFAVPGFNFNNLEQMQAIIQACTEAKSPVILQVSKGAREYANATLLRNLAKGAVEYSKEIDPEHKGVPISLNLDHGANFQICKECVDNGFSNVMIDGSALPYEENVKLTKQVVEYAHKFGVTVEGELGVLSGVEDDVAAAEHVFTDPKDVEAFVKDTGVDALAISIGTSHGAYKFKPGMHPRIRLDILHEVEKRIPGFPIVLHGSSSVPQEWVAVINQYGGKLESAIGIPEDQIREAVKSAVCKVNIDSDGRLAMTGSIRRYLAEHPKDFDPRQYLGPARQALKELYLHKVSDKVLNSAGKSWY train_WT_idx004037 train +butanal O=C[C@H](O)COP(=O)(O)O MGVEQILKRKTGVIVGEDVHNLFTYAKEHKFAIPAINVTSSSTAVAALEAARDSKSPIILQTSNGGAAYFAGKGISNEGQNASIKGAIAAAHYIRSIAPAYGIPVVLHSDHCAKKLLPWFDGMLEADEAYFKEHGEPLFSSHMLDLSEETDEENISTCVKYFKRMAAMDQWLEMEIGITGGEEDGVNNENADKEDLYTKPEQVYNVYKALHPISPNFSIAAAFGNCHGLYAGDIALRPEILAEHQKYTREQVGCKEEKPLFLVFHGGSGSTVQEFHTGIDNGVVKVNLDTDCQYAYLTGIRDYVLNKKDYIMSPVGNPEGPEKPNKKFFDPRVWVREGEKTMGAKITKSLETFRTTNTL train_WT_idx004038 train +glutaral O=C(CO)COP(=O)(O)O MPLVSMKDMLNHGKENGYAVGQFNINNLEFGQAILQAAEEEKSPVIIGVSVGAANYMGGFKLIVDMVKSLMDSYNVTVPVAIHLDHGPSLEKCVQAIHAGFTSVMIDGSHLPLEENIELTKRVVEIAHSVGVSVEAELGRIGGQEDDVVAESFYAIPSECEQLVRETGVDCFAPALGSVHGPYKGEPKLGFDRMEEIMKLTGVPLVLHGGTGIPTKDIQKAISLGTAKINVNTESQIAATKAVREVLNNDAKLFDPRKFLAPAREAIKETIKGKMREFGSSGKA train_WT_idx004039 train +nadp+ O=C(CO)COP(=O)(O)O MPLVSMTEMLNKAKAEGYAVGQFNLNNLEFTQAILLAAEEEKSPVILGVSEGAGRYMGGFKTVVNMVKGLMEDYKITVPVAIHLDHGSSFEKCKEVIDAGFTSVMIDASHHPFEENVEVTKKVVEYAHARGVSVEAELGTVGGQEDDVIADGVIYADPKECEELVKRTGIDCLAPALGSVHGPYKGEPNLGFKEMEEIGRITGVPLVLHGGTGIPTKDIQRAISLGTAKINVNTENQIASAKKVREVLAENPNMYDPRKYLGPARDAIKETVIGKMREFGSSGKA train_WT_idx004040 train +nadp+ O=C[C@H](O)COP(=O)(O)O MPLVSMTEMLNKAKAEGYAVGQFNLNNLEFTQAILLAAEEEKSPVILGVSEGAGRYMGGFKTVVNMVKGLMEDYKITVPVAIHLDHGSSFEKCKEVIDAGFTSVMIDASHHPFEENVEVTKKVVEYAHARGVSVEAELGTVGGQEDDVIADGVIYADPKECEELVKRTGIDCLAPALGSVHGPYKGEPNLGFKEMEEIGRITGVPLVLHGGTGIPTKDIQRAISLGTAKINVNTENQIASAKKVREVLAENPNMYDPRKYLGPARDAIKETVIGKMREFGSSGKA train_WT_idx004041 train +feruloyl-coa O=CC[C@H](O)[C@H](O)CO MTDLKASSLRALKLMDLTTLNDDDTDEKVIALCHQAKTPVGNTAAICIYPRFIPIARKTLKEQGTPEIRIATVTNFPHGNDDIDIALAETRAAIAYGADEVDVVFPYRALMAGNEQVGFDLVKACKEACAAANVLLKVIIETGELKDEALIRKASEISIKAGADFIKTSTGKVAVNATPESARIMMEVIRDMGVEKTVGFKPAGGVRTAEDAQKYLAIADELFGADWADARHYRFGASSLLASLLKALGHGDGKSASSY train_WT_idx004043 train +feruloyl-coa O=P(O)(O)OC[C@H]1OC(O)(COP(=O)(O)O)[C@@H](O)[C@H]1O MSSHFTPFTLKDISRPGGGFAMLAVDQREAMRLMFAAAGQPKPIADSVLTDFKVAATRILSPYASAVLADKQFCLEQIVEQGAVANSCGLIVAADLFIPGNGIPVDSVEIDMSVDPHKAREMGAKAMKLLVLWREDEPAEERLAMVDKFVRRCRSAGLVSIIEPVVRPPRRGWDFDRESAIVAAAAELGGTEADLYKAEMPLGGKGDEKTLLAACQQLNDQMKMPWVILSSGVDADIFGRAVSIAMKGGASGFLAGRAVWASVVGAQDPQTMLRDVSVPRLQRLAEIVDEGIAQR train_WT_idx004044 train +feruloyl-coa O=P(O)(O)OC[C@H]1OC(O)(COP(=O)(O)O)[C@@H](O)[C@H]1O MSIISTKYLLQDAQANGYAVPAFNIHNAETIQAILEVCSEMRSPVILAGTPGTFKHIALEEIYALCSAYSTTYNMPLALHLDHHESLDDIRRKVHAGVRSAMIDGSHFPFAENVKLVKSVVDFCHSQDCSVEAELGRLGGVEDDMSVDAESAFLTDPQEAKRFVELTGVDSLAVAIGTAHGLYSKTPKIDFQRLAEIREVVDVPLVLHGASDVPDEFVRRTIELGVTKVNVATELKIAFAGAVKAWFAENPQGNDPRYYMRVGMDAMKEVVRNKINVCGSANRISA train_WT_idx004045 train +sinapoyl-coa N#CC(O)c1ccccc1 MAFAHFVLIHTICHGAWIWHKLKPLLEALGHKVTALDLAASGVDPRQIEEIGSFDEYSEPLLTFLEALPPGEKVILVGESCGGLNIAIAADKYCEKIAAAVFHNSVLPDTEHCPSYVVDKLMEVFPDWKDTTYFTYTKDGKEITGLKLGFTLLRENLYTLCGPEEYELAKMLTRKGSLFQNILAKRPFFTKEGYGSIKKIYVWTDQDEIFLPEFQLWQIENYKPDKVYKVEGGDHKLQLTKTKEIAEILQEVADTYN train_WT_idx004046 train +sinapoyl-coa Cc1cccc(C=O)c1 MVSAHFILIHTICHGAWLWYKLIPLLQSAGHNATAIDLVASGIDPRQLEQIGTWEQYSEPLFTLIESIPEGKKVILVGESGGGINIALAAEKYPEKVSALVFHNALMPDIDHSPAFVYKKFSEVFTDWKDSIFSNYTYGNDTVTAVELGDRTLAENIFSNSPIEDVELAKHLVRKGSFFEQDLDTLPNFTSEGYGSIRRVYVYGEEDQIFSRDFQLWQINNYKPDKVYCVPSADHKIQISKVNELAQILQEVANSASDLLAVA train_WT_idx004048 train +sinapoyl-coa COc1cccc(C=O)c1 MVSAHFILIHTICHGAWLWYKLIPLLQSAGHNATAIDLVASGIDPRQLEQIGTWEQYSEPLFTLIESIPEGKKVILVGESGGGINIALAAEKYPEKVSALVFHNALMPDIDHSPAFVYKKFSEVFTDWKDSIFSNYTYGNDTVTAVELGDRTLAENIFSNSPIEDVELAKHLVRKGSFFEQDLDTLPNFTSEGYGSIRRVYVYGEEDQIFSRDFQLWQINNYKPDKVYCVPSADHKIQISKVNELAQILQEVANSASDLLAVA train_WT_idx004049 train +sinapoyl-coa Cc1ccc(C=O)c(C)c1 MVSAHFILIHTICHGAWLWYKLIPLLQSAGHNATAIDLVASGIDPRQLEQIGTWEQYSEPLFTLIESIPEGKKVILVGESGGGINIALAAEKYPEKVSALVFHNALMPDIDHSPAFVYKKFSEVFTDWKDSIFSNYTYGNDTVTAVELGDRTLAENIFSNSPIEDVELAKHLVRKGSFFEQDLDTLPNFTSEGYGSIRRVYVYGEEDQIFSRDFQLWQINNYKPDKVYCVPSADHKIQISKVNELAQILQEVANSASDLLAVA train_WT_idx004050 train +sinapoyl-coa O=Cc1ccc(Cl)c(Cl)c1 MVSAHFILIHTICHGAWLWYKLIPLLQSAGHNATAIDLVASGIDPRQLEQIGTWEQYSEPLFTLIESIPEGKKVILVGESGGGINIALAAEKYPEKVSALVFHNALMPDIDHSPAFVYKKFSEVFTDWKDSIFSNYTYGNDTVTAVELGDRTLAENIFSNSPIEDVELAKHLVRKGSFFEQDLDTLPNFTSEGYGSIRRVYVYGEEDQIFSRDFQLWQINNYKPDKVYCVPSADHKIQISKVNELAQILQEVANSASDLLAVA train_WT_idx004051 train +nadph O=Cc1ccc2c(c1)OCO2 MVSAHFILIHTICHGAWLWYKLIPLLQSAGHNATAIDLVASGIDPRQLEQIGTWEQYSEPLFTLIESIPEGKKVILVGESGGGINIALAAEKYPEKVSALVFHNALMPDIDHSPAFVYKKFSEVFTDWKDSIFSNYTYGNDTVTAVELGDRTLAENIFSNSPIEDVELAKHLVRKGSFFEQDLDTLPNFTSEGYGSIRRVYVYGEEDQIFSRDFQLWQINNYKPDKVYCVPSADHKIQISKVNELAQILQEVANSASDLLAVA train_WT_idx004053 train +acetaldehyde CC(=O)CCC(C)C MVSAHFILIHTICHGAWLWYKLIPLLQSAGHNATAIDLVASGIDPRQLEQIGTWEQYSEPLFTLIESIPEGKKVILVGESGGGINIALAAEKYPEKVSALVFHNALMPDIDHSPAFVYKKFSEVFTDWKDSIFSNYTYGNDTVTAVELGDRTLAENIFSNSPIEDVELAKHLVRKGSFFEQDLDTLPNFTSEGYGSIRRVYVYGEEDQIFSRDFQLWQINNYKPDKVYCVPSADHKIQISKVNELAQILQEVANSASDLLAVA train_WT_idx004056 train +acetaldehyde [C-]#N MAFAHFVLIHTICHGAWIWHKLKPLLEALGHKVTALDLAASGVDPRQIEEIGSFDEYSEPLLTFLEALPPGEKVILVGESCGGLNIAIAADKYCEKIAAAVFHNSVLPDTEHCPSYVVDKLMEVFPDWKDTTYFTYTKDGKEITGLKLGFTLLRENLYTLCGPEEYELAKMLTRKGSLFQNILAKRPFFTKEGYGSIKKIYVWTDQDEIFLPEFQLWQIENYKPDKVYKVEGGDHKLQLTKTKEIAEILQEVADTYN train_WT_idx004057 train +decanal O=C[C@@H](O)CO MAPPSLPCGIYAPTMTFFHPESEDIDIPTIKHHAQRLAKAGLAGLVVMGSNGEAVHCTRDEKIAVLSATREALDAAGFQSVPVLFGATEGSVRGTIELCKLAAAAGAAAALVLPPSYYRAQTDEASIEAYFVAVADASPIPLVLYNYPGAVSGIDMDSDLLIRLAQHKNIVGTKFTCGNTGKLTRVALATDAKTPFRDGSGYMAFGGMCDFTLQTLVSGGSGIIAGGANVMPKLCVKVWDSYSQGNRDEAEKLQKVLSRGDWPLTKAAIAGTKSAIQTYYGYGGYPRRPLKRLEQARVSAIEEGIREAMEIEKTL train_WT_idx004059 train +nad+ O=C([O-])C(=O)C[C@@H](O)[C@H](O)CO MPEIITPIITPFTKDNRIDKEKLKIHAENLIRKGIDKLFVNGTTGLGPSLSPEEKLENLKAVYDVTNKIIFQVGGLNLDDAIRLAKLSKDFDIVGIASYAPYYYPRMSEKHLVKYFKTLCEVSPHPVYLYNYPTATGKDIDAKVAKEIGCFTGVKDTIENIIHTLDYKRLNPNMLVYSGSDMLIATVASTGLDGNVAAGSNYLPEVTVTIKKLAMERKIDEALKLQFLHDEVIEASRIFGSLSSNYVLTKYFQGYDLGYPRPPIFPLDDEEERQLIKKVEGIRAKLVELKILKE train_WT_idx004060 train +nadph O=P(O)(O)OC[C@@H](O)[C@@H](O)c1c[nH]c2ccccc12 MAFAPKTSSSSSLSSALQAAQSPPLLLRRMSSTATPRRRYDAAVVVTTTTTARAAAAAVTVPAAPPQAPAPAPVPPKQAAAPAERRSRPVSDTMAALMAKGKTAFIPYITAGDPDLATTAEALRLLDGCGADVIELGVPCSDPYIDGPIIQASVARALASGTTMDAVLEMLREVTPELSCPVVLLSYYKPIMSRSLAEMKEAGVHGLIVPDLPYVAAHSLWSEAKNNNLELVLLTTPAIPEDRMKEITKASEGFVYLVSVNGVTGPRANVNPRVESLIQEVKKVTNKPVAVGFGISKPEHVKQIAQWGADGVIIGSAMVRQLGEAASPKQGLRRLEEYARGMKNALP train_WT_idx004061 train +nadp+ [Mg+2] MNTLIGKTGIVVRNIQRAELDSIDALGRLGVATVHEAQNRKGLLSSKMRPIQQGTSLAGSAVTVLVAPGDNWMFHVAVEQCRPGDVLVVSPSSPCTDGYFGDLLATSLQARGVRALIVDAGVRDTQTLRDMGFAVWARAINAQGTVKETLGSVNLPVICGGQLINPGDIVVADDDGVVVVRRDECESTLVAAAERAGLEEEKRLRLAAGELGLDIYKMRERLEAKGLRYVDNIEDLEG train_WT_idx004063 train +coenzyme a O=C([O-])C(=O)CC(O)C(=O)[O-] MNTLIGKTGIVVRNIQRAELDSIDALGRLGVATVHEAQNRKGLLSSKMRPIQQGTSLAGSAVTVLVAPGDNWMFHVAVEQCRPGDVLVVSPSSPCTDGYFGDLLATSLQARGVRALIVDAGVRDTQTLRDMGFAVWARAINAQGTVKETLGSVNLPVICGGQLINPGDIVVADDDGVVVVRRDECESTLVAAAERAGLEEEKRLRLAAGELGLDIYKMRERLEAKGLRYVDNIEDLEG train_WT_idx004064 train +coenzyme a CC(O)CC(=O)C(=O)[O-] MNTLIGKTGIVVRNIQRAELDSIDALGRLGVATVHEAQNRKGLLSSKMRPIQQGTSLAGSAVTVLVAPGDNWMFHVAVEQCRPGDVLVVSPSSPCTDGYFGDLLATSLQARGVRALIVDAGVRDTQTLRDMGFAVWARAINAQGTVKETLGSVNLPVICGGQLINPGDIVVADDDGVVVVRRDECESTLVAAAERAGLEEEKRLRLAAGELGLDIYKMRERLEAKGLRYVDNIEDLEG train_WT_idx004065 train +coenzyme a O=C(O)CC(=O)C(=O)O MNTLIGKTGIVVRNIQRAELDSIDALGRLGVATVHEAQNRKGLLSSKMRPIQQGTSLAGSAVTVLVAPGDNWMFHVAVEQCRPGDVLVVSPSSPCTDGYFGDLLATSLQARGVRALIVDAGVRDTQTLRDMGFAVWARAINAQGTVKETLGSVNLPVICGGQLINPGDIVVADDDGVVVVRRDECESTLVAAAERAGLEEEKRLRLAAGELGLDIYKMRERLEAKGLRYVDNIEDLEG train_WT_idx004066 train +propanal O=CC(=O)O MSFRLQPAPPARPNRCQLFGPGSRPALFEKMAASAADVINLDLEDSVAPDDKAQARANIIEAINGLDWGRKYLSVRINGLDTPFWYRDVVDLLEQAGDRLDQIMIPKVGCAADVYAVDALVTAIERAKGRTKPLSFEVIIESAAGIAHVEEIAASSPRLQAMSLGAADFAASMGMQTTGIGGTQENYYMLHDGQKHWSDPWHWAQAAIVAACRTHGILPVDGPFGDFSDDEGFRAQARRSATLGMVGKWAIHPKQVALANEVFTPSETAVTEAREILAAMDAAKARGEGATVYKGRLVDIASIKQAEVIVRQAEMISA train_WT_idx004068 train +propanal C[C@H](C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)O MSFRLQPAPPARPNRCQLFGPGSRPALFEKMAASAADVINLDLEDSVAPDDKAQARANIIEAINGLDWGRKYLSVRINGLDTPFWYRDVVDLLEQAGDRLDQIMIPKVGCAADVYAVDALVTAIERAKGRTKPLSFEVIIESAAGIAHVEEIAASSPRLQAMSLGAADFAASMGMQTTGIGGTQENYYMLHDGQKHWSDPWHWAQAAIVAACRTHGILPVDGPFGDFSDDEGFRAQARRSATLGMVGKWAIHPKQVALANEVFTPSETAVTEAREILAAMDAAKARGEGATVYKGRLVDIASIKQAEVIVRQAEMISA train_WT_idx004069 train +coenzyme a N=C(O)CC[C@H](N)C(=O)O MNREEFLRLAAVGYNRIPLACETLADFDTPLSIYLKLADQPNSYLLESVQGGEKWGRYSMIGLPSRTVMRVHGYHVSILHDGVEVESHDVEDPLAFVESFKDRYKVADIPGLPRFNGGLVGYFGYDCVRYVEKRLGVSPNPDPLGVPDILLMVSDAVVVFDNLAGKMHAIVLVDPAEEQAFEQGQARLQGLLETLRQPITPRRGLDLSGPQAAEPEFRSSYTREDYENAVGRIKEYILAGDCMQVVPSQRMSIDFKAAPIDLYRALRCFNPTPYMYFFNFGDFHVVGSSPEVLVRVEDNLVTVRPIAGTRPRGATEEADRALEDDLLSDDKEIAEHLMLIDLGRNDVGRVSSTGSVRLTEKMVIERYSNVMHIVSNVAGQLREGLTAMDALRAILPAGTLSGAPKIRAMEIIDELEPVKRGVYGGAVGYFAWNGNMDTAIAIRTAVINDGELHVQAGGGIVADSVPALEWEETINKRRAMFRAVALAEQTSAK train_WT_idx004070 train +propanal N=C(O)CC[C@H](N)C(=O)O MLLMIDNYDSFTYNVVQYLGELGAEVKVIRNDEMTIAQIEALNPERIVVSPGPCTPSEAGVSIEAILHFAGKLPILGVCLGHQSIGQAFGGDVVRARQVMHGKTSPVYHRDLGVFASLNNPLTVTRYHSLVVKRETLPDCLEVTAWTSHADGSVDEIMGLRHKTLNIEGVQFHPESILTEQGHELFANFLKQTGGRR train_WT_idx004071 train +propanal C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O MQTQKPTLELLTCEGAYRDNPTALFHQLCGDRPATLLLESADIDSKDDLKSLLLVDSALRITALGDTVTIQALSGNGEALLALLDNALPAGVESEQSPNCRVLRFPPVSPLLDEDARLCSLSVFDAFRLLQNLLNVPKEEREAMFFGGLFSYDLVAGFEDLPQLSAENNCPDFCFYLAETLMVIDHQKKSTRIQASLFAPNEEEKQRLTARLNELRQQLTEAAPPLPVVSVPHMRCECNQSDEEFGGVVRLLQKAIRAGEIFQVVPSRRFSLPCPSPLAAYYVLKKSNPSPYMFFMQDNDFTLFGASPESSLKYDATSRQIEIYPIAGTRPRGRRADGSLDRDLDSRIELEMRTDHKELSEHLMLVDLARNDLARICTPGSRYVADLTKVDRYSYVMHLVSRVVGELRHDLDALHAYRACMNMGTLSGAPKVRAMQLIAEAEGRRRGSYGGAVGYFTAHGDLDTCIVIRSALVENGIATVQAGAGVVLDSVPQSEADETRNKARAVLRAIATAHHAQETF train_WT_idx004072 train +nad+ C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O MADILLLDNIDSFTYNLADQLRSNGHNVVIYRNHIPAQTLIERLATMSNPVLMLSPGPGVPSEAGCMPELLTRLRGKLPIIGICLGHQAIVEAYGGYVGQAGEILHGKASSIEHDGQAMFAGLTNPLPVARYHSLVGSNIPAGLTINAHFNGMVMAVRHDADRVCGFQFHPESILTTQGARLLEQTLAWAQQKLEPANTLQPILEKLYQAQTLSQQESHQLFSAVVRGELKPEQLAAALVSMKIRGEHPNEIAGAATALLENAAPFPRPDYLFADIVGTGGDGSNSINISTASAFVAAACGLKVAKHGNRSVSSKSGSSDLLAAFGINLDMNADKSRQALDELGVCFLFAPKYHTGFRHAMPVRQQLKTRTLFNVLGPLINPAHPPLALIGVYSPELVLPIAETLRVLGYQRAAVVHSGGMDEVSLHAPTIVAELHDGEIKSYQLTAEDFGLTPYHQEQLAGGTPEENRDILTRLLQGKGDAAHEAAVAANVAMLMRLHGHEDLQANAQTVLEVLRSGSAYDRVTALAARG train_WT_idx004073 train +nad+ CC(O)CC(=O)C(=O)[O-] MTKKIKCALIGPGNIGTDLLAKLQRSPVLEPIWMVGIDPESDGLKRAREMGIKTTADGVDGLIPHMQADGVQIVFDATSAYVHADNSRKVNALGALMIDLTPAAIGPFCVPTVNLKEHVGKGEMNVNMVTCGGQATIPMVAAVSRVQPVAYGEIVATVSSKSAGPGTRKNIDEFTRTTAGAVEKVGGAKKGKAIIILNPAEPPLIMRDTVHCLLESEPDQAKITESIHAMIKEVQKYVPGYKLVNGPVFDGLRVSVYLEVEGLGDYLPKYAGNLDIMTAAAARTAEMFAEEILAGQLTLQPVHA train_WT_idx004074 train +nad+ CC(O)CC(=O)C(=O)[O-] MKLEGKKVTVHDMTLRDGMHPKRHQMTLEQMKSIACGLDAAGIPLIEVTHGDGLGGSSVNYGFPAHSDEEYLGAVIPLMKQAKVSALLLPGIGTVEHLKMAKDLGVNTIRVATHCTEADVSEQHITQSRKLGLDTVGFLMMAHMASPEKLVSQALLMQGYGANCIYVTDSAGYMLPDDVKARLSAVRAALKPETELGFHGHHNLAMGVANSIAAIEAGATRIDAAAAGLGAGAGNTPMEVFIAVCARMGIETGVDVFKIQDVAEDLVVPIMDHVIRIDRDSLTLGYAGVYSSFLLFAKRASAKYGVPARDILVELGRRGMVGGQEDMIEDTAMTMARERGLTLTAA train_WT_idx004075 train +nad+ CCC(O)CC(=O)C(=O)[O-] MTKKIKCALIGPGNIGTDLLAKLQRSPVLEPIWMVGIDPESDGLKRAREMGIKTTADGVDGLIPHMQADGVQIVFDATSAYVHADNSRKVNALGALMIDLTPAAIGPFCVPTVNLKEHVGKGEMNVNMVTCGGQATIPMVAAVSRVQPVAYGEIVATVSSKSAGPGTRKNIDEFTRTTAGAVEKVGGAKKGKAIIILNPAEPPLIMRDTVHCLLESEPDQAKITESIHAMIKEVQKYVPGYKLVNGPVFDGLRVSVYLEVEGLGDYLPKYAGNLDIMTAAAARTAEMFAEEILAGQLTLQPVHA train_WT_idx004076 train +nadp+ [Mn+2] MTKKIKCALIGPGNIGTDLLAKLQRSPVLEPIWMVGIDPESDGLKRAREMGIKTTADGVDGLIPHMQADGVQIVFDATSAYVHADNSRKVNALGALMIDLTPAAIGPFCVPTVNLKEHVGKGEMNVNMVTCGGQATIPMVAAVSRVQPVAYGEIVATVSSKSAGPGTRKNIDEFTRTTAGAVEKVGGAKKGKAIIILNPAEPPLIMRDTVHCLLESEPDQAKITESIHAMIKEVQKYVPGYKLVNGPVFDGLRVSVYLEVEGLGDYLPKYAGNLDIMTAAAARTAEMFAEEILAGQLTLQPVHA train_WT_idx004078 train +nadp+ [Mn+2] MKLEGKKVTVHDMTLRDGMHPKRHQMTLEQMKSIACGLDAAGIPLIEVTHGDGLGGSSVNYGFPAHSDEEYLGAVIPLMKQAKVSALLLPGIGTVEHLKMAKDLGVNTIRVATHCTEADVSEQHITQSRKLGLDTVGFLMMAHMASPEKLVSQALLMQGYGANCIYVTDSAGYMLPDDVKARLSAVRAALKPETELGFHGHHNLAMGVANSIAAIEAGATRIDAAAAGLGAGAGNTPMEVFIAVCARMGIETGVDVFKIQDVAEDLVVPIMDHVIRIDRDSLTLGYAGVYSSFLLFAKRASAKYGVPARDILVELGRRGMVGGQEDMIEDTAMTMARERGLTLTAA train_WT_idx004079 train +4-hydroxybenzaldehyde O=C(O)CC(=O)C(=O)O MTKKIKCALIGPGNIGTDLLAKLQRSPVLEPIWMVGIDPESDGLKRAREMGIKTTADGVDGLIPHMQADGVQIVFDATSAYVHADNSRKVNALGALMIDLTPAAIGPFCVPTVNLKEHVGKGEMNVNMVTCGGQATIPMVAAVSRVQPVAYGEIVATVSSKSAGPGTRKNIDEFTRTTAGAVEKVGGAKKGKAIIILNPAEPPLIMRDTVHCLLESEPDQAKITESIHAMIKEVQKYVPGYKLVNGPVFDGLRVSVYLEVEGLGDYLPKYAGNLDIMTAAAARTAEMFAEEILAGQLTLQPVHA train_WT_idx004080 train +4-hydroxybenzaldehyde O=C(O)CC(=O)C(=O)O MKLEGKKVTVHDMTLRDGMHPKRHQMTLEQMKSIACGLDAAGIPLIEVTHGDGLGGSSVNYGFPAHSDEEYLGAVIPLMKQAKVSALLLPGIGTVEHLKMAKDLGVNTIRVATHCTEADVSEQHITQSRKLGLDTVGFLMMAHMASPEKLVSQALLMQGYGANCIYVTDSAGYMLPDDVKARLSAVRAALKPETELGFHGHHNLAMGVANSIAAIEAGATRIDAAAAGLGAGAGNTPMEVFIAVCARMGIETGVDVFKIQDVAEDLVVPIMDHVIRIDRDSLTLGYAGVYSSFLLFAKRASAKYGVPARDILVELGRRGMVGGQEDMIEDTAMTMARERGLTLTAA train_WT_idx004081 train +4-hydroxy-3-methylbenzaldehyde CCC=O MKLEGKKVTVHDMTLRDGMHPKRHQMTLEQMKSIACGLDAAGIPLIEVTHGDGLGGSSVNYGFPAHSDEEYLGAVIPLMKQAKVSALLLPGIGTVEHLKMAKDLGVNTIRVATHCTEADVSEQHITQSRKLGLDTVGFLMMAHMASPEKLVSQALLMQGYGANCIYVTDSAGYMLPDDVKARLSAVRAALKPETELGFHGHHNLAMGVANSIAAIEAGATRIDAAAAGLGAGAGNTPMEVFIAVCARMGIETGVDVFKIQDVAEDLVVPIMDHVIRIDRDSLTLGYAGVYSSFLLFAKRASAKYGVPARDILVELGRRGMVGGQEDMIEDTAMTMARERGLTLTAA train_WT_idx004084 train +o2 CC(O)CC(=O)C(=O)[O-] MSWDLSTAKPPVVVDTTLRDGSHAHRHQYTVEEARAIAQALDEAGVYAIEVSHGDGLGGSSLQYGFSRTDEMELIRAVRETVRRAKVAALLLPGIGTRKELKEAVEAGIQMVRIATQCTEADISEQHFGMAKEMGLEAVGFLMMSHMRPPEFLAEQARLMEGYGADVVYIVDSAGAMLPEDAYARVKALKEALSRAKVGFHAHNNLGLAIGNTLAALAAGADWVDATLRGYGAGAGNAPLEVLAAVLDKAGLNPGLDVFKLLDAAEYVMGPILHFQPYPDRDSVAIGYAGVYSTFLLHAKRIGKELGVDPLAILLELGRRQAVAGQEDWILRVALELKEKEAGALAD train_WT_idx004086 train +oxalate [Co+2] MSERVKVAILGSGNIGTDLMYKLLKNPGHMELVAVVGIDPKSEGLARARALGLEASHEGIAYILERPEIKIVFDATSAKAHVRHAKLLREAGKIAIDLTPAARGPYVVPPVNLKEHLDKDNVNLITCGGQATIPLVYAVHRVAPVLYAEMVSTVASRSAGPGTRQNIDEFTFTTARGLEAIGGAKKGKAIIILNPAEPPILMTNTVRCIPEDEGFDREAVVASVRAMEREVQAYVPGYRLKADPVFERLPTPWGERTVVSMLLEVEGAGDYLPKYAGNLDIMTASARRVGEVFAQHLLGKPVEEVVA train_WT_idx004087 train +pyruvate [Mn+2] MSERVKVAILGSGNIGTDLMYKLLKNPGHMELVAVVGIDPKSEGLARARALGLEASHEGIAYILERPEIKIVFDATSAKAHVRHAKLLREAGKIAIDLTPAARGPYVVPPVNLKEHLDKDNVNLITCGGQATIPLVYAVHRVAPVLYAEMVSTVASRSAGPGTRQNIDEFTFTTARGLEAIGGAKKGKAIIILNPAEPPILMTNTVRCIPEDEGFDREAVVASVRAMEREVQAYVPGYRLKADPVFERLPTPWGERTVVSMLLEVEGAGDYLPKYAGNLDIMTASARRVGEVFAQHLLGKPVEEVVA train_WT_idx004088 train +pyruvate O=C(O)c1ccc(O)cc1 MSHPALTQLRALRYCKEIPALDPQLLDWLLLEDSMTKRFEQQGKTVSVTMIREGFVEQNEIPEELPLLPKESRYWLREILLCADGEPWLAGRTVVPVSTLSGPELALQKLGKTPLGRYLFTSSTLTRDFIEIGRDAGLWGRRSRLRLSGKPLLLTELFLPASPLY train_WT_idx004090 train +pyruvate C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O MSHPALTQLRALRYCKEIPALDPQLLDWLLLEDSMTKRFEQQGKTVSVTMIREGFVEQNEIPEELPLLPKESRYWLREILLCADGEPWLAGRTVVPVSTLSGPELALQKLGKTPLGRYLFTSSTLTRDFIEIGRDAGLWGRRSRLRLSGKPLLLTELFLPASPLY train_WT_idx004091 train +pyruvate CCC(O)CC(=O)C(=O)[O-] MSWDLSTAKPPVVVDTTLRDGSHAHRHQYTVEEARAIAQALDEAGVYAIEVSHGDGLGGSSLQYGFSRTDEMELIRAVRETVRRAKVAALLLPGIGTRKELKEAVEAGIQMVRIATQCTEADISEQHFGMAKEMGLEAVGFLMMSHMRPPEFLAEQARLMEGYGADVVYIVDSAGAMLPEDAYARVKALKEALSRAKVGFHAHNNLGLAIGNTLAALAAGADWVDATLRGYGAGAGNAPLEVLAAVLDKAGLNPGLDVFKLLDAAEYVMGPILHFQPYPDRDSVAIGYAGVYSTFLLHAKRIGKELGVDPLAILLELGRRQAVAGQEDWILRVALELKEKEAGALAD train_WT_idx004092 train +4-methyl-2-oxopentanoate N[C@@H](CSc1ccccc1[N+](=O)[O-])C(=O)O MAKRIVEPFRIKMVEKIRVPSREEREAALKEAGYNPFLLPSSAVYIDLLTDSGTNAMSDHQWAAMITGDEAYAGSRNYYDLKDKAKELFNYDYIIPAHQGRGAENILFPVLLKYKQKEGKAKNPVFISNFHFDTTAAHVELNGCKAINIVTEKAFDSETYDDWKGDFDIKKLKENIAQHGADNIVAIVSTVTCNSAGGQPVSMSNLKEVYEIAKQHGIFVVMDSARFCENAYFIKARDPKYKNATIKEVIFDMYKYADALTMSAKKDPLLNIGGLVAIRDNEEIFTLARQRCVPMEGFVTYGGLAGRDMAAMVQGLEEGTEEEYLHYRIGQVKYLGDRLREAGIPIQYPTGGHAVFVDCKKLVPQIPGDQFPAQAVINALYLESGVRAVEIGSFLLGRDPATGEQKHADMEFMRLTIARRVYTNDHMDYIADALIGLKEKFATLKGLEFEYEPPVLRHFTARLKPIE train_WT_idx004094 train +1,4-benzoquinone NC(CC1C(O)=Nc2ccccc21)C(=O)O MAKRIVEPFRIKMVEKIRVPSREEREAALKEAGYNPFLLPSSAVYIDLLTDSGTNAMSDHQWAAMITGDEAYAGSRNYYDLKDKAKELFNYDYIIPAHQGRGAENILFPVLLKYKQKEGKAKNPVFISNFHFDTTAAHVELNGCKAINIVTEKAFDSETYDDWKGDFDIKKLKENIAQHGADNIVAIVSTVTCNSAGGQPVSMSNLKEVYEIAKQHGIFVVMDSARFCENAYFIKARDPKYKNATIKEVIFDMYKYADALTMSAKKDPLLNIGGLVAIRDNEEIFTLARQRCVPMEGFVTYGGLAGRDMAAMVQGLEEGTEEEYLHYRIGQVKYLGDRLREAGIPIQYPTGGHAVFVDCKKLVPQIPGDQFPAQAVINALYLESGVRAVEIGSFLLGRDPATGEQKHADMEFMRLTIARRVYTNDHMDYIADALIGLKEKFATLKGLEFEYEPPVLRHFTARLKPIE train_WT_idx004096 train +1,4-benzoquinone CSCC[C@H](N)C(=O)O MAKRIVEPFRIKMVEKIRVPSREEREAALKEAGYNPFLLPSSAVYIDLLTDSGTNAMSDHQWAAMITGDEAYAGSRNYYDLKDKAKELFNYDYIIPAHQGRGAENILFPVLLKYKQKEGKAKNPVFISNFHFDTTAAHVELNGCKAINIVTEKAFDSETYDDWKGDFDIKKLKENIAQHGADNIVAIVSTVTCNSAGGQPVSMSNLKEVYEIAKQHGIFVVMDSARFCENAYFIKARDPKYKNATIKEVIFDMYKYADALTMSAKKDPLLNIGGLVAIRDNEEIFTLARQRCVPMEGFVTYGGLAGRDMAAMVQGLEEGTEEEYLHYRIGQVKYLGDRLREAGIPIQYPTGGHAVFVDCKKLVPQIPGDQFPAQAVINALYLESGVRAVEIGSFLLGRDPATGEQKHADMEFMRLTIARRVYTNDHMDYIADALIGLKEKFATLKGLEFEYEPPVLRHFTARLKPIE train_WT_idx004097 train +1,4-benzoquinone N[C@@H](Cc1ccccc1)C(=O)O MAKRIVEPFRIKMVEKIRVPSREEREAALKEAGYNPFLLPSSAVYIDLLTDSGTNAMSDHQWAAMITGDEAYAGSRNYYDLKDKAKELFNYDYIIPAHQGRGAENILFPVLLKYKQKEGKAKNPVFISNFHFDTTAAHVELNGCKAINIVTEKAFDSETYDDWKGDFDIKKLKENIAQHGADNIVAIVSTVTCNSAGGQPVSMSNLKEVYEIAKQHGIFVVMDSARFCENAYFIKARDPKYKNATIKEVIFDMYKYADALTMSAKKDPLLNIGGLVAIRDNEEIFTLARQRCVPMEGFVTYGGLAGRDMAAMVQGLEEGTEEEYLHYRIGQVKYLGDRLREAGIPIQYPTGGHAVFVDCKKLVPQIPGDQFPAQAVINALYLESGVRAVEIGSFLLGRDPATGEQKHADMEFMRLTIARRVYTNDHMDYIADALIGLKEKFATLKGLEFEYEPPVLRHFTARLKPIE train_WT_idx004098 train +butanal O=C=O MSTINGCLTSISPSRTQLKNTSTLRPTFIANSRVNPSSSVPPSLIRNQPVFAAPAPIITPTLKEDMAYEEAIAALKKLLSEKGELENEAASKVAQITSELADGGTPSASYPVQRIKEGFIKFKKEKYEKNPALYGELSKGQAPKFMVFACSDSRVCPSHVLDFQPGEAFMVRNIANMVPVFDKDKYAGVGAAIEYAVLHLKVENIVVIGHSACGGIKGLMSFPDAGPTTTDFIEDWVKICLPAKHKVLAEHGNATFAEQCTHCEKEAVNVSLGNLLTYPFVRDGLVKKTLALQGGYYDFVNGSFELWGLEYGLSPSQSV train_WT_idx004101 train +nad+ O=S(=O)([O-])[O-] MSTINGCLTSISPSRTQLKNTSTLRPTFIANSRVNPSSSVPPSLIRNQPVFAAPAPIITPTLKEDMAYEEAIAALKKLLSEKGELENEAASKVAQITSELADGGTPSASYPVQRIKEGFIKFKKEKYEKNPALYGELSKGQAPKFMVFACSDSRVCPSHVLDFQPGEAFMVRNIANMVPVFDKDKYAGVGAAIEYAVLHLKVENIVVIGHSACGGIKGLMSFPDAGPTTTDFIEDWVKICLPAKHKVLAEHGNATFAEQCTHCEKEAVNVSLGNLLTYPFVRDGLVKKTLALQGGYYDFVNGSFELWGLEYGLSPSQSV train_WT_idx004102 train +nad+ O=C=O MWALDFLLSFLLIQLAAQVDSSGTWCYDSQDPKCGPAHWKELAPACGGPTQSPINIDLRLVQRDYTLKPFIFQGYDSAPQDPWVLENDGHTVLLRVNSCQQNCPAIRGAGLPSPEYRLLQLHFHWGSPGHQGSEHSLDEKHGSMEMHMVHMNTKYQSMEDARSQPDGFAILAVLLVEEDRDNTNFSAIVSGLKNLSSPGVAVNLTSTFALASLLPSALRLLRYYRYSGSLTTPGCEPAVLWTVFENTVPIGHAQVVQFQAVLQTGPPGLHPRPLTSNFRPQQPLGGRRISASPEASVRSSVSTLPCLHLALVGLGVGLRLWQGP train_WT_idx004103 train +nad+ O=C1C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]1O MPRSLANAPIMILNGPNLNLLGQRQPEIYGSDTLADVEALCVKAAAAHGGTVDFRQSNHEGELVDWIHEARLNHCGIVINPAAYSHTSVAILDALNTCDGLPVVEVHISNIHQREPFRHHSYVSQRADGVVAGCGVQGYVFGVERIAALAGAGSARA train_WT_idx004105 train +nad+ COc1ccc(C2C(=O)c3ccc(O)cc3OC2O)cc1 MAKEIVKELLPLIRVYKDGSVERLLSSENVAASPEDPQTGVSSKDIVIADNPYVSARIFLPKSHHTNNKLPIFLYFHGGAFCVESAFSFFVHRYLNILASEANIIAISVDFRLLPHHPIPAAYEDGWTTLKWIASHANNTNTTNPEPWLLNHADFTKVYVGGETSGANIAHNLLLRAGNESLPGDLKILGGLLCCPFFWGSKPIGSEAVEGHEQSLAMKVWNFACPDAPGGIDNPWINPCVPGAPSLATLACSKLLVTITGKDEFRDRDILYHHTVEQSGWQGELQLFDAGDEEHAFQLFKPETHLAKAMIKRLASFLV train_WT_idx004106 train +nad+ O=C1c2ccc(O)cc2OC(O)C1c1ccc(O)cc1 MAKEIVKELLPLIRVYKDGSVERLLSSENVAASPEDPQTGVSSKDIVIADNPYVSARIFLPKSHHTNNKLPIFLYFHGGAFCVESAFSFFVHRYLNILASEANIIAISVDFRLLPHHPIPAAYEDGWTTLKWIASHANNTNTTNPEPWLLNHADFTKVYVGGETSGANIAHNLLLRAGNESLPGDLKILGGLLCCPFFWGSKPIGSEAVEGHEQSLAMKVWNFACPDAPGGIDNPWINPCVPGAPSLATLACSKLLVTITGKDEFRDRDILYHHTVEQSGWQGELQLFDAGDEEHAFQLFKPETHLAKAMIKRLASFLV train_WT_idx004107 train +phosphonate O=C1c2ccc(O)cc2OC(O)C1c1ccc(O)cc1 MASSTSTTTSKEIDRELPPLLRVYKDGTVERFLGSSFVPPSPEDPETGVSTKDIVISENPTISARVYLPKLNNTTEKLPILVYYHGGAFCLESAFSFLHQRYLNIVASKANVLVVSIEYRLAPEHPLPAAYEDGWYALKWVTSHSTNNNKPTNADPWLIKHGDFNRFYIGGDTSGANIAHNAALRVGAEALPGGLRIAGVLSAFPLFWGSKPVLSEPVEGHEKSSPMQVWNFVYPDAPGGIDNPLINPLAPGAPNLATLGCPKMLVFVAGKDDLRDRGIWYYEAVKESGWKGDVELAQYEGEEHCFQIYHPETENSKDLIGRIASFLV train_WT_idx004108 train +phosphonate O=C1c2c(O)cc(O)cc2OC(O)C1c1ccc(O)cc1 MASSTSTTTSKEIDRELPPLLRVYKDGTVERFLGSSFVPPSPEDPETGVSTKDIVISENPTISARVYLPKLNNTTEKLPILVYYHGGAFCLESAFSFLHQRYLNIVASKANVLVVSIEYRLAPEHPLPAAYEDGWYALKWVTSHSTNNNKPTNADPWLIKHGDFNRFYIGGDTSGANIAHNAALRVGAEALPGGLRIAGVLSAFPLFWGSKPVLSEPVEGHEKSSPMQVWNFVYPDAPGGIDNPLINPLAPGAPNLATLGCPKMLVFVAGKDDLRDRGIWYYEAVKESGWKGDVELAQYEGEEHCFQIYHPETENSKDLIGRIASFLV train_WT_idx004109 train +phosphonate O=C1c2c(O)cc(O)cc2OC(O)C1c1ccc(O)cc1 MAKEIVKELLPLIRVYKDGSVERLLSSENVAASPEDPQTGVSSKDIVIADNPYVSARIFLPKSHHTNNKLPIFLYFHGGAFCVESAFSFFVHRYLNILASEANIIAISVDFRLLPHHPIPAAYEDGWTTLKWIASHANNTNTTNPEPWLLNHADFTKVYVGGETSGANIAHNLLLRAGNESLPGDLKILGGLLCCPFFWGSKPIGSEAVEGHEQSLAMKVWNFACPDAPGGIDNPWINPCVPGAPSLATLACSKLLVTITGKDEFRDRDILYHHTVEQSGWQGELQLFDAGDEEHAFQLFKPETHLAKAMIKRLASFLV train_WT_idx004110 train +phosphonate CCCCCCC/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MGSPLRFDGRVVLVTGAGAGLGRAYALAFAERGALVVVNDLGGDFKGVGKGSLAADKVVEEIRRRGGKAVANYDSVEEGEKVVKTALDAFGRIDVVVNNAGILRDRSFARISDEDWDIIHRVHLRGSFQVTRAAWEHMKKQKYGRIIMTSSASGIYGNFGQANYSAAKLGLLGLANSLAIEGRKSNIHCNTIAPNAGSRMTQTVMPEDLVEALKPEYVAPLVLWLCHESCEENGGLFEVGAGWIGKLRWERTLGAIVRQKNHPMTPEAVKANWKKICDFENASKPQSIQESTGSIIEVLSKIDSEGGVSANHTSRATSTATSGFAGAIGQKLPPFSYAYTELEAIMYALGVGASIKDPKDLKFIYEGSSDFSCLPTFGVIIGQKSMMGGGLAEIPGLSINFAKVLHGEQYLELYKPLPRAGKLKCEAVVADVLDKGSGVVIIMDVYSYSEKELICHNQFSLFLVGSGGFGGKRTSDKVKVAVAIPNRPPDAVLTDTTSLNQAALYRLSGDWNPLHIDPNFASLAGFDKPILHGLCTFGFSARRVLQQFADNDVSRFKAIKARFAKPVYPGQTLQTEMWKEGNRIHFQTKVQETGDIVISNAYVDLAPTSGTSAKTPSEGGKLQSTFVFEEIGRRLKDIGPEVVKKVNAVFEWHITKGGNIGAKWTIDLKSGSGKVYQGPAKGAADTTIILSDEDFMEVVLGKLDPQKAFFSGRLKARGNIMLSQKLQMILKDYAKL train_WT_idx004111 train +reduced glutathione [Mg+2] MAMQKIFAREILDSRGNPTVEVDLHTAKGRFRAAVPSGASTGIYEALELRDGDKSRYLGKGVLKAVEHINKTLGPALLEKKLSVVDQEKVDKFMIELDGTENKSKFGANAILGVSLAVCKAGAAEKGVPLYRHIADLAGNHDLVLPVPAFNVINGGSHAGNKLAMQEFMILPVGASSFREAMRIGAEVYHHLKGVIKAKYGKDATNVGDEGGFAPNILENNEALELLKTAIQAAGYPDKVVIGMDVAASEFHRNGKYDLDFKSPDDPARHITGQKLGELYKSFIKNYPVVSIEDPFDQDDWATWTSFLSGVDIQIVGDDLTVTNPKRIAQAVEKKACNCLLLKVNQIGSVTESIQACKLAQSNGWGVMVSHRSGETEDTFIADLVVGLCTGQIKTGAPCRSERLAKYNQLMRIEEALGDKAVFAGRKFRNPKAK train_WT_idx004112 train +reduced glutathione [Mg+2] MAVSKVYARSVYDSRGNPTVEVELTTEKGVFRSIVPSGASTGVHEALEMRDGDKSKWMGKGVLHAVKNVNDVIAPAFVKANIDVKDQKAVDDFLISLDGTANKSKLGANAILGVSLAASRAAAAEKNVPLYKHLADLSKSKTSPYVLPVPFLNVLNGGSHAGGALALQEFMIAPTGAKTFAEALRIGSEVYHNLKSLTKKRYGASAGNVGDEGGVAPNIQTAEEALDLIVDAIKAAGHDGKIKIGLDCASSEFFKDGKYDLDFKNPNSDKSKWLTGPQLADLYHSLMKRYPIVSIEDPFAEDDWEAWSHFFKTAGIQIVADDLTVTNPKRIATAIEKKAADALLLKVNQIGTLSESIKAAQDSFAAGWGVMVSHRSGETEDTFIADLVVGLRTGQIKTGAPARSERLAKLNQLLRIEEELGDNAVFAGENFHHGDKL train_WT_idx004114 train +reduced glutathione C=C(OP(=O)(O)O)C(=O)O MAVSKVYARSVYDSRGNPTVEVELTTEKGVFRSIVPSGASTGVHEALEMRDGDKSKWMGKGVLHAVKNVNDVIAPAFVKANIDVKDQKAVDDFLISLDGTANKSKLGANAILGVSLAASRAAAAEKNVPLYKHLADLSKSKTSPYVLPVPFLNVLNGGSHAGGALALQEFMIAPTGAKTFAEALRIGSEVYHNLKSLTKKRYGASAGNVGDEGGVAPNIQTAEEALDLIVDAIKAAGHDGKIKIGLDCASSEFFKDGKYDLDFKNPNSDKSKWLTGPQLADLYHSLMKRYPIVSIEDPFAEDDWEAWSHFFKTAGIQIVADDLTVTNPKRIATAIEKKAADALLLKVNQIGTLSESIKAAQDSFAAGWGVMVSHRSGETEDTFIADLVVGLRTGQIKTGAPARSERLAKLNQLLRIEEELGDNAVFAGENFHHGDKL train_WT_idx004115 train +reduced glutathione [Mn+2] MAVSKVYARSVYDSRGNPTVEVELTTEKGVFRSIVPSGASTGVHEALEMRDGDKSKWMGKGVLHAVKNVNDVIAPAFVKANIDVKDQKAVDDFLISLDGTANKSKLGANAILGVSLAASRAAAAEKNVPLYKHLADLSKSKTSPYVLPVPFLNVLNGGSHAGGALALQEFMIAPTGAKTFAEALRIGSEVYHNLKSLTKKRYGASAGNVGDEGGVAPNIQTAEEALDLIVDAIKAAGHDGKIKIGLDCASSEFFKDGKYDLDFKNPNSDKSKWLTGPQLADLYHSLMKRYPIVSIEDPFAEDDWEAWSHFFKTAGIQIVADDLTVTNPKRIATAIEKKAADALLLKVNQIGTLSESIKAAQDSFAAGWGVMVSHRSGETEDTFIADLVVGLRTGQIKTGAPARSERLAKLNQLLRIEEELGDNAVFAGENFHHGDKL train_WT_idx004116 train +reduced glutathione O=C(O)[C@@H](CO)OP(=O)(O)O MAVSKVYARSVYDSRGNPTVEVELTTEKGVFRSIVPSGASTGVHEALEMRDGDKSKWMGKGVLHAVKNVNDVIAPAFVKANIDVKDQKAVDDFLISLDGTANKSKLGANAILGVSLAASRAAAAEKNVPLYKHLADLSKSKTSPYVLPVPFLNVLNGGSHAGGALALQEFMIAPTGAKTFAEALRIGSEVYHNLKSLTKKRYGASAGNVGDEGGVAPNIQTAEEALDLIVDAIKAAGHDGKIKIGLDCASSEFFKDGKYDLDFKNPNSDKSKWLTGPQLADLYHSLMKRYPIVSIEDPFAEDDWEAWSHFFKTAGIQIVADDLTVTNPKRIATAIEKKAADALLLKVNQIGTLSESIKAAQDSFAAGWGVMVSHRSGETEDTFIADLVVGLRTGQIKTGAPARSERLAKLNQLLRIEEELGDNAVFAGENFHHGDKL train_WT_idx004117 train +delta(l-2-aminoadipyl)-l-cysteinyl-d-valine [Co+2] MAVSKVYARSVYDSRGNPTVEVELTTEKGVFRSIVPSGASTGVHEALEMRDGDKSKWMGKGVLHAVKNVNDVIAPAFVKANIDVKDQKAVDDFLISLDGTANKSKLGANAILGVSLAASRAAAAEKNVPLYKHLADLSKSKTSPYVLPVPFLNVLNGGSHAGGALALQEFMIAPTGAKTFAEALRIGSEVYHNLKSLTKKRYGASAGNVGDEGGVAPNIQTAEEALDLIVDAIKAAGHDGKIKIGLDCASSEFFKDGKYDLDFKNPNSDKSKWLTGPQLADLYHSLMKRYPIVSIEDPFAEDDWEAWSHFFKTAGIQIVADDLTVTNPKRIATAIEKKAADALLLKVNQIGTLSESIKAAQDSFAAGWGVMVSHRSGETEDTFIADLVVGLRTGQIKTGAPARSERLAKLNQLLRIEEELGDNAVFAGENFHHGDKL train_WT_idx004118 train +nadh [Zn+2] MAVSKVYARSVYDSRGNPTVEVELTTEKGVFRSIVPSGASTGVHEALEMRDGDKSKWMGKGVLHAVKNVNDVIAPAFVKANIDVKDQKAVDDFLISLDGTANKSKLGANAILGVSLAASRAAAAEKNVPLYKHLADLSKSKTSPYVLPVPFLNVLNGGSHAGGALALQEFMIAPTGAKTFAEALRIGSEVYHNLKSLTKKRYGASAGNVGDEGGVAPNIQTAEEALDLIVDAIKAAGHDGKIKIGLDCASSEFFKDGKYDLDFKNPNSDKSKWLTGPQLADLYHSLMKRYPIVSIEDPFAEDDWEAWSHFFKTAGIQIVADDLTVTNPKRIATAIEKKAADALLLKVNQIGTLSESIKAAQDSFAAGWGVMVSHRSGETEDTFIADLVVGLRTGQIKTGAPARSERLAKLNQLLRIEEELGDNAVFAGENFHHGDKL train_WT_idx004119 train +nadh [Mn+2] MAMQKIFAREILDSRGNPTVEVDLHTAKGRFRAAVPSGASTGIYEALELRDGDKSRYLGKGVLKAVEHINKTLGPALLEKKLSVVDQEKVDKFMIELDGTENKSKFGANAILGVSLAVCKAGAAEKGVPLYRHIADLAGNHDLVLPVPAFNVINGGSHAGNKLAMQEFMILPVGASSFREAMRIGAEVYHHLKGVIKAKYGKDATNVGDEGGFAPNILENNEALELLKTAIQAAGYPDKVVIGMDVAASEFHRNGKYDLDFKSPDDPARHITGQKLGELYKSFIKNYPVVSIEDPFDQDDWATWTSFLSGVDIQIVGDDLTVTNPKRIAQAVEKKACNCLLLKVNQIGSVTESIQACKLAQSNGWGVMVSHRSGETEDTFIADLVVGLCTGQIKTGAPCRSERLAKYNQLMRIEEALGDKAVFAGRKFRNPKAK train_WT_idx004120 train +thymine C=C(OP(=O)(O)O)C(=O)O MSIQKVHAREILDSRGNPTIEVEITTGKGMFRSCVPSGASTGVHEAVELRDGDKKRYGGKGVLKAVENVNTIIGPALLGKNVLNQAELDEMMIKLDGTNNKGKLGANAILGCSMSICRAAAAEKGLPLYKYLAELTGHKEMTMPVPCFNVINGGAHAGNALAMQEFMICPTGATNFHEALRMAAETYQCLKVVIKAKYGQDATNVGDEGGFAPNVSGAREALDLLVEAIAKAGYTGKIEIAMDCAASEFYNEETKKYDLGKKIPADKKDPSLVKDVDGLIAEYVDYGKHYPIASIEDPFAEDDWAAWNKFTVEHGNFQIVGDDLLVTNPARVQMAMDKNACNSVLIKVNQIGTLTETFKTIKMAQEKGWGVMASHRSGETEDTFIADLVVGLNCKQIKTGAPCRSERLCKYNQLMRIEEELGNIPYAGKNWRNSTA train_WT_idx004121 train +thymine O=C(O)[C@@H](CO)OP(=O)(O)O MSIQKVHAREILDSRGNPTIEVEITTGKGMFRSCVPSGASTGVHEAVELRDGDKKRYGGKGVLKAVENVNTIIGPALLGKNVLNQAELDEMMIKLDGTNNKGKLGANAILGCSMSICRAAAAEKGLPLYKYLAELTGHKEMTMPVPCFNVINGGAHAGNALAMQEFMICPTGATNFHEALRMAAETYQCLKVVIKAKYGQDATNVGDEGGFAPNVSGAREALDLLVEAIAKAGYTGKIEIAMDCAASEFYNEETKKYDLGKKIPADKKDPSLVKDVDGLIAEYVDYGKHYPIASIEDPFAEDDWAAWNKFTVEHGNFQIVGDDLLVTNPARVQMAMDKNACNSVLIKVNQIGTLTETFKTIKMAQEKGWGVMASHRSGETEDTFIADLVVGLNCKQIKTGAPCRSERLCKYNQLMRIEEELGNIPYAGKNWRNSTA train_WT_idx004122 train +crotonoyl-coa O=C(O)[C@H](O)COP(=O)(O)O MAVSKVYARSVYDSRGNPTVEVELTTEKGVFRSIVPSGASTGVHEALEMRDGDKSKWMGKGVLHAVKNVNDVIAPAFVKANIDVKDQKAVDDFLISLDGTANKSKLGANAILGVSLAASRAAAAEKNVPLYKHLADLSKSKTSPYVLPVPFLNVLNGGSHAGGALALQEFMIAPTGAKTFAEALRIGSEVYHNLKSLTKKRYGASAGNVGDEGGVAPNIQTAEEALDLIVDAIKAAGHDGKIKIGLDCASSEFFKDGKYDLDFKNPNSDKSKWLTGPQLADLYHSLMKRYPIVSIEDPFAEDDWEAWSHFFKTAGIQIVADDLTVTNPKRIATAIEKKAADALLLKVNQIGTLSESIKAAQDSFAAGWGVMVSHRSGETEDTFIADLVVGLRTGQIKTGAPARSERLAKLNQLLRIEEELGDNAVFAGENFHHGDKL train_WT_idx004123 train +trans-oct-2-enoyl-coa O=C(O)[C@@H](CO)OP(=O)(O)O MAVSKVYARSVYDSRGNPTVEVELTTEKGVFRSIVPSGASTGVHEALEMRDEDKSKWMGKGVMNAVNNVNNVIAAAFVKANLDVKDQKAVDDFLLSLDGTANKSKLGANAILGVSMAAARAAAAEKNVPLYQHLADLSKSKTSPYVLPVPFLNVLNGGSHAGGALALQEFMIAPTGAKTFAEAMRIGSEVYHNLKSLTKKRYGASAGNVGDEGGVAPNIQTAEEALDLIVDAIKAAGHDGKVKIGLDCASSEFFKDGKYDLDFKNPESDKSKWLTGVELADMYHSLMKRYPIVSIEDPFAEDDWEAWSHFFKTAGIQIVADDLTVTNPARIATAIEKKAADALLLKVNQIGTLSESIKAAQDSFAANWGVMVSHRSGETEDTFIADLVVGLRTGQIKTGAPARSERLAKLNQLLRIEEELGDKAVYAGENFHHGDKL train_WT_idx004124 train +nadph [Mg+2] MSITKVHARTVYDSRGNPTVEVEITTENGLFRAIVPSGASTGIHEAVELRDGNKSEWMGKGVTKAVSNVNSIIGPALIKSELCVTNQKGIDELMISLDGTSNKSRLGANAILGVSLCVARAAAAQKGITLYKYIAELADARQDPFVIPVPFFNVLNGGAHAGGSLAMQEFKIAPVGAQSFAEAMRMGSEVYHHLKILAKEQYGPSAGNVGDEGGVAPDIDTAEDALDMIVEAINICGYEGRVKVGIDSAPSVFYKDGKYDLNFKEPNSDPSHWLSPAQLAEYYHSLLKKYPIISLEDPYAEDDWSSWSAFLKTVNVQIIADDLTCTNKTRIARAIEEKCANTLLLKLNQIGTLTESIEAANQAFDAGWGVMISHRSGETEDPFIADLVVGLRCGQIKSGALSRSERLAKYNELLRIEEELGDDCIYAGHRFHDGNKL train_WT_idx004125 train +trans-hexadec-2-enoyl-coa O=C(O)[C@@H](CO)OP(=O)(O)O MSITKVHARTVYDSRGNPTVEVEITTENGLFRAIVPSGASTGIHEAVELRDGNKSEWMGKGVTKAVSNVNSIIGPALIKSDLCVTNQKGIDELMISLDGTSNKSRLGANAILGVSLCVARAAAAQKGITLYKYIAELADARQDPFVIPVPFFNVLNGGAHAGGSLAMQEFKIAPVGAQSFAEAMRMGSEVYHHLKILAKEQYGPSAGNVGDEGGVAPDIDTAEDALDMIVKAINICGYEGRVKVGIDSAPSVFYKDGKYDLNFKEPNSDPSHWLSPAQLAEYYHSLLKKYPIISLEDPYAEDDWSSWSAFLKTVNVQIIADDLTCTNKTRIARAIEEKCANTLLLKLNQIGTLTESIEAANQAFDAGWGVMISHRSGETEDPFIADLVVGLRCGQIKSGALSRSERLAKYNELLRIEEELGDDCIYAGHRFHDGNKL train_WT_idx004126 train +nad+ CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O MPNHQNMLDNQTILITGGTGSFGKCFVRKVLDTTNAKKIIVYSRDELKQSEMAMEFNDPRMRFFIGDVRDLERLNYALEGVDICIHAAALKHVPIAEYNPLECIKTNIMGASNVINACLKNAISQVIALSTDKAANPINLYGATKLCSDKLFVSANNFKGSSQTQFSVVRYGNVVGSRGSVVPFFKKLVQNKASEIPITDIRMTRFWITLDEGVSFVLKSLKRMHGGEIFVPKIPSMKMTDLAKALAPNTPTKIIGIRPGEKLHEVMIPKDESHLALEFEDFFIIQPTISFQTPKDYTLTKLHEKGQKVAPDFEYSSHNNNQWLEPDDLLKLL train_WT_idx004128 train +l-dihydroorotate CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CCO MQQLNPSEISEIIKQRIESLDVTAQARNEGTIVSVSDGIVRIYGLADVMYGEMIEFPGGVYGMALNLEQDSVGAVVLGSYLTLAEGMSAKCTGRILEVPVGPELLGRVVDALGNPIDGKGPINAAASDAVEKVAPGVIWRKSVDQPVQTGYKSVDAMIPVGRGQRELIIGDRQIGKTALAVDAIINQKDSGIRCVYVAIGQKQSTIANVVRKLEEAGALANTIVVAASASESAALQFLAPYAGCTMGEYFRDRGEDALIVYDDLSKQAVAYRQISLLLRRPPGREAYPGDVFYLHSRLLERASRVSEEYVEKFTNGAVKGKTGSLTALPIIETQAGDVSAFVPTNVISITDGQIFLESAMFNSGIRPAVNAGISVSRVGGAAQTKIIKKLSGGIRTALAQYRELAAFAQFASDLDEATRKQLEHGQRVTELMKQKQYAPMSIAEMSVSLYAAERGFLQDVEVAKVISFEQALIAFFKRDHADLMAKINEKGDFNDEIDAGLKAGIEKFKATQTW train_WT_idx004129 train +l-dihydroorotate O=C(O)C1=CC(=O)[C@@H](O)[C@H](O)C1 MKYSLCTISFRHQLISFTDIVQFAYENGFEGIELWGTHAQNLYMQEYETTERELNCLKDKTLEITMISDYLDISLSADFEKTIEKCEQLAILANWFKTNKIRTFAGQKGSADFSQQERQEYVNRIRMICELFAQHNMYVLLETHPNTLTDTLPSTLELLGEVDHPNLKINLDFLHIWESGADPVDSFQQLRPWIQHYHFKNISSADYLHVFEPNNVYAAAGNRTGMVPLFEGIVNYDEIIQEVRDTDHFASLEWFGHNAKDILKAEMKVLTNRNLEVVTS train_WT_idx004130 train +nadh C/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MSADDLILHYFEDIKEGQSASLAKTISESDIYLFAGLSMDTNPAHVNEDYAQTTVFKTRIAHGMLSAGFISAVLGTRLPGPGAIYVNQSLKFKAPVRIGDTVTATVTVTGLVPEKKFVTFRTTCTVAGKVVIEGEATVMVPARG train_WT_idx004131 train +nadh N[C@@H](COP(=O)(O)O)C(=O)O MRIVVNLKPEEIPKHWYNVLADLPFKLDPPLDPETKQPISPEKLSVIFPMSLIEQEVSEERFIEIPEPVLKEYAVYRPTPLIRATFLEEYLQTPARIYYKYEGVSPTGSHKPNTAIAQAYYNKIEGVKRLVTETGAGQWGSALSYAGAKFGLEVKVFMVKVSYQQKPMRKYMMNLFGGKVTPSPSEETNFGRKILSEDPDNPGSLGIAISEALEVAVSDPNTKYSLGSVLNHVLLHQTVIGLEIKKQLELIGEKPDILLGCHGGGSNFGGTILPFVPDKLSGRDIRFVACEPAACPSLTKGNYDYDFGDTAGLTPLLKMYTLGKDFIPPKIHAGGLRYHGSAPIIARLVKEGLVEAQAFDQDETFEAAKIFAKLEGIIPAPESAHAIAGAIREAKKAKEEGKERVIVFTLSGHGLLDLTAYV train_WT_idx004132 train +nadp+ CCC/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MAALRALLPRVRAPLRPWLFCPVQRSFASSAAFEYIITAKKGRNSNVGLIQLNRPKALNALCNGLIVELNQALQAFEEDPAVGAIVLTGGEKVFAAGADIKEMQSLTFQNCYSGGFLSHWDQLTRVKKPVIAAVNGYALGGGCELAMMCDIIYAGEKAQFGQPEILIGTIPGAGGTQRLTRAVGKSLAMEMVLTGDRISAQDAKQAGLVSKIFPVETVVEEAIQCAEKIASNSKIVTAMAKESVNAAFEMTLAEGVKLEKKLFYSTFATEDRKEGMAAFVEKRKANFKDQ train_WT_idx004133 train +nadp+ O=C([O-])C[C@H](O)C(=O)[O-] MNTVRSEKDSMGAIDVPADKLWGAQTQRSLEHFRISTEKMPTSLIHALALTKRAAAKVNEDLGLLSEEKASAIRQAADEVLAGQHDDEFPLAIWQTGSGTQSNMNMNEVLANRASELLGGVRGMERKVHPNDDVNKSQSSNDVFPTAMHVAALLALRKQLIPQLKTLTQTLNEKSRAFADIVKIGRTHLQDATPLTLGQEISGWVAMLEHNLKHIEYSLPHVAELALGGTAVGTGLNTHPEYARRVADELAVITCAPFVTAPNKFEALATCDALVQAHGALKGLAASLMKIANDVRWLASGPRCGIGEISIPENEPGSSIMPGKVNPTQCEALTMLCCQVMGNDVAINMGGASGNFELNVFRPMVIHNFLQSVRLLADGMESFNKHCAVGIEPNRERINQLLNESLMLVTALNTHIGYDKAAEIAKKAHKEGLTLKAAALALGYLSEAEFDSWVRPEQMVGSMKAGR train_WT_idx004134 train +nadp+ O=C([O-])/C=C/C(=O)[O-] MSDFMTEQEFRIEHDTMGEVKVPAKALWQAQTQRAVENFPISGRGLESAQIRAMGLLKAACAQVNKDSGALDAEKADAIIAAGKEIASGKHDAEFPIDVFQTGSGTSSNMNTNEVIASIAKANGVEVHPNDHVNMGQSSNDTFPTATHVAATEAAVNDLIPGLKVLHESLAKKANEWSEVVKSGRTHLMDAVPVTLGQEFGGYARQIQLGIERVEATLPRLGELAIGGTAAGTGINTSADFGGKVVAELINLTDVKELKEAENHFEAQAARDALVEFSGAMRVIAVSLYKIANDIRLMGSGPLTGLGEIRLPDLQPGSSIMPGKVNPVLCETATQVSAQVIGNDAAVAFSGTQGQFELNVFIPVMARNVLESARLLANTSRVFATRLVDGIEPNEAHMKELAESSPSIVTPLNSAIGYEAAAKVAKTALAEGKTIRQTVIDLGLVDGEKLTEEELDKRLDVLAMAHTERENKF train_WT_idx004135 train +nadp+ O=C([O-])/C=C/C(=O)[O-] MYRALRLLARSRPLVRAPAAALASAPGLGGAAVPSFWPPNAARMASQNSFRIEYDTFGELKVPNDKYYGAQTVRSTMNFKIGGVTERMPTPVIKAFGILKRAAAEVNQDYGLDPKIANAIMKAADEVAEGKLNDHFPLVVWQTGSGTQTNMNVNEVISNRAIEMLGGELGSKIPVHPNDHVNKSQSSNDTFPTAMHIAAAIEVHEVLLPGLQKLHDALDAKSKEFAQIIKIGRTHTQDAVPLTLGQEFSGYVQQVKYAMTRIKAAMPRIYELAAGGTAVGTGLNTRIGFAEKVAAKVAALTGLPFVTAPNKFEALAAHDALVELSGAMNTTACSLMKIANDIRFLGSGPRSGLGELILPENEPGSSIMPGKVNPTQCEAMTMVAAQVMGNHVAVTVGGSNGHFELNVFKPMMIKNVLHSARLLGDASVSFTENCVVGIQANTERINKLMNESLMLVTALNPHIGYDKAAKIAKTAHKNGSTLKETAIELGYLTAEQFDEWVKPKDMLGPK train_WT_idx004137 train +nadp+ O=P(O)(O)OC[C@@H](O)[C@@H](O)c1c[nH]c2ccccc12 MERYESLFAQLKERKEGAFVPFVTLGDPGIEQSLKIIDTLIEAGADALELGIPFSDPLADGPTIQNATLRAFAAGVTPAQCFEMLALIRQKHPTIPIGLLMYANLVFNKGIDEFYAQCEKVGVDSVLVADVPVEESAPFRQAALRHNVAPIFICPPNADDDLLRQIASYGRGYTYLLSRAGVTGAENRAALPLNHLVAKLKEYNAAPPLQGFGISAPDQVKAAIDAGAAGAISGSAIVKIIEQHINEPEKMLAALKVFVQPMKAATRS train_WT_idx004139 train +nadp+ O=P(O)(O)OC[C@@H](O)[C@@H](O)c1c[nH]c2ccccc12 MKGFIAYIPAGFPDLETTRKILIALNELGITGVEIGVPFSDPVADGPVIQLAHSVALRNGVTIKKILEMLSEISVDYDLYLMSYLNPIVNYPEGKEKLLDELKKLGVKGLIIPDLPLREVKNVDIAYPIVPFVAPNTKDEEIDLINSVQAPFVYYISRYGVTGEREDLPFADHIKRVKERIKLPLFVGFGISRHEQVKKVWEIADGVIVGSALVRIMEENPKDEIPRKVVEKVKELLGK train_WT_idx004140 train +nadp+ O=P(O)(O)OC[C@@H](O)[C@@H](O)c1c[nH]c2ccccc12 MKGYFGPYGGQYVPEILMPALEELEAAYEEIMKDESFWKEFNDLLRDYAGRPTPLYFARRLSEKYGARIYLKREDLLHTGAHKINNAIGQVLLAKKMGKTRIIAETGAGQHGVATATAAALFGMECVIYMGEEDTIRQKPNVERMKLLGAKVVPVKSGSRTLKDAINEALRDWITNLQTTYYVIGSVVGPHPYPIIVRNFQKVIGEETKKQILEKEGRLPDYIVACVGGGSNAAGIFYPFIDSGVKLIGVEAGGEGLETGKHAASLLKGKIGYLHGSKTFVLQDDWGQVQVTHSVSAGLDYSGVGPEHAYWRETGKVLYDAVTDEEALDAFIELSRLEGIIPALESSHALAYLKKINIKGKVVVVNLSGRGDKDLESVLNHPYVRERIR train_WT_idx004141 train +nadp+ c1ccc2[nH]ccc2c1 MKGYFGPYGGQYVPEILMPALEELEAAYEEIMKDESFWKEFNDLLRDYAGRPTPLYFARRLSEKYGARIYLKREDLLHTGAHKINNAIGQVLLAKKMGKTRIIAETGAGQHGVATATAAALFGMECVIYMGEEDTIRQKPNVERMKLLGAKVVPVKSGSRTLKDAINEALRDWITNLQTTYYVIGSVVGPHPYPIIVRNFQKVIGEETKKQILEKEGRLPDYIVACVGGGSNAAGIFYPFIDSGVKLIGVEAGGEGLETGKHAASLLKGKIGYLHGSKTFVLQDDWGQVQVTHSVSAGLDYSGVGPEHAYWRETGKVLYDAVTDEEALDAFIELSRLEGIIPALESSHALAYLKKINIKGKVVVVNLSGRGDKDLESVLNHPYVRERIR train_WT_idx004142 train +nadp+ N[C@@H](CO)C(=O)O MRIVVNLKPEEIPKHWYNVLADLPFKLDPPLDPETKQPISPEKLSVIFPMSLIEQEVSEERFIEIPEPVLKEYAVYRPTPLIRATFLEEYLQTPARIYYKYEGVSPTGSHKPNTAIAQAYYNKIEGVKRLVTETGAGQWGSALSYAGAKFGLEVKVFMVKVSYQQKPMRKYMMNLFGGKVTPSPSEETNFGRKILSEDPDNPGSLGIAISEALEVAVSDPNTKYSLGSVLNHVLLHQTVIGLEIKKQLELIGEKPDILLGCHGGGSNFGGTILPFVPDKLSGRDIRFVACEPAACPSLTKGNYDYDFGDTAGLTPLLKMYTLGKDFIPPKIHAGGLRYHGSAPIIARLVKEGLVEAQAFDQDETFEAAKIFAKLEGIIPAPESAHAIAGAIREAKKAKEEGKERVIVFTLSGHGLLDLTAYV train_WT_idx004143 train +benzene dihydrodiol N[C@@H](CO)C(=O)O MKGYFGPYGGQYVPEILMPALEELEAAYEEIMKDESFWKEFNDLLRDYAGRPTPLYFARRLSEKYGARIYLKREDLLHTGAHKINNAIGQVLLAKKMGKTRIIAETGAGQHGVATATAAALFGMECVIYMGEEDTIRQKPNVERMKLLGAKVVPVKSGSRTLKDAINEALRDWITNLQTTYYVIGSVVGPHPYPIIVRNFQKVIGEETKKQILEKEGRLPDYIVACVGGGSNAAGIFYPFIDSGVKLIGVEAGGEGLETGKHAASLLKGKIGYLHGSKTFVLQDDWGQVQVTHSVSAGLDYSGVGPEHAYWRETGKVLYDAVTDEEALDAFIELSRLEGIIPALESSHALAYLKKINIKGKVVVVNLSGRGDKDLESVLNHPYVRERIR train_WT_idx004144 train +trans-1,2-dihydrobenzene-1,2-diol N[C@@H](CO)C(=O)O MKGFIAYIPAGFPDLETTRKILIALNELGITGVEIGVPFSDPVADGPVIQLAHSVALRNGVTIKKILEMLSEISVDYDLYLMSYLNPIVNYPEGKEKLLDELKKLGVKGLIIPDLPLREVKNVDIAYPIVPFVAPNTKDEEIDLINSVQAPFVYYISRYGVTGEREDLPFADHIKRVKERIKLPLFVGFGISRHEQVKKVWEIADGVIVGSALVRIMEENPKDEIPRKVVEKVKELLGK train_WT_idx004145 train +trans-1,2-dihydrobenzene-1,2-diol N[C@@H](CO)C(=O)O MPSETPQAEVGPTGCPHRSGPHSAKGSLEKGSPEDKEAKEPLWIRPDAPSRCTWQLGRPASESPHHHTAPAKSPKILPDILKKIGDTPMVRINKIGKKFGLKCELLAKCEFFNAGGSVKDRISLRMIEDAERDGTLKPGDTIIEPTSGNTGIGLALAAAVRGYRCIIVMPEKMSSEKVDVLRALGAEIVRTPTNARFDSPESHVGVAWRLKNEIPNSHILDQYRNASNPLAHYDTTADEILQQCDGKLDMLVASVGTGGTITGIARKLKEKCPGCRIIGVDPEGSILAEPEELNQTEQTTYEVEGIGYDFIPTVLDRTVVDKWFKSNDEEAFTFARMLIAQEGLLCGGSAGSTVAVAVKAAQELQEGQRCVVILPDSVRNYMTKFLSDRWMLQKGFLKEEDLTEKKPWWWHLRVQELGLSAPLTVLPTITCGHTIEILREKGFDQAPVVDEAGVILGMVTLGNMLSSLLAGKVQPSDQVGKVIYKQFKQIRLTDTLGRLSHILEMDHFALVVHEQIQYHSTGKSSQRQMVFGVVTAIDLLNFVAAQERDQK train_WT_idx004146 train +trans-1,2-dihydrobenzene-1,2-diol C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MPSETPQAEVGPTGCPHRSGPHSAKGSLEKGSPEDKEAKEPLWIRPDAPSRCTWQLGRPASESPHHHTAPAKSPKILPDILKKIGDTPMVRINKIGKKFGLKCELLAKCEFFNAGGSVKDRISLRMIEDAERDGTLKPGDTIIEPTSGNTGIGLALAAAVRGYRCIIVMPEKMSSEKVDVLRALGAEIVRTPTNARFDSPESHVGVAWRLKNEIPNSHILDQYRNASNPLAHYDTTADEILQQCDGKLDMLVASVGTGGTITGIARKLKEKCPGCRIIGVDPEGSILAEPEELNQTEQTTYEVEGIGYDFIPTVLDRTVVDKWFKSNDEEAFTFARMLIAQEGLLCGGSAGSTVAVAVKAAQELQEGQRCVVILPDSVRNYMTKFLSDRWMLQKGFLKEEDLTEKKPWWWHLRVQELGLSAPLTVLPTITCGHTIEILREKGFDQAPVVDEAGVILGMVTLGNMLSSLLAGKVQPSDQVGKVIYKQFKQIRLTDTLGRLSHILEMDHFALVVHEQIQYHSTGKSSQRQMVFGVVTAIDLLNFVAAQERDQK train_WT_idx004147 train +nadph N[C@@H](CCS)C(=O)O MPSETPQAEVGPTGCPHRSGPHSAKGSLEKGSPEDKEAKEPLWIRPDAPSRCTWQLGRPASESPHHHTAPAKSPKILPDILKKIGDTPMVRINKIGKKFGLKCELLAKCEFFNAGGSVKDRISLRMIEDAERDGTLKPGDTIIEPTSGNTGIGLALAAAVRGYRCIIVMPEKMSSEKVDVLRALGAEIVRTPTNARFDSPESHVGVAWRLKNEIPNSHILDQYRNASNPLAHYDTTADEILQQCDGKLDMLVASVGTGGTITGIARKLKEKCPGCRIIGVDPEGSILAEPEELNQTEQTTYEVEGIGYDFIPTVLDRTVVDKWFKSNDEEAFTFARMLIAQEGLLCGGSAGSTVAVAVKAAQELQEGQRCVVILPDSVRNYMTKFLSDRWMLQKGFLKEEDLTEKKPWWWHLRVQELGLSAPLTVLPTITCGHTIEILREKGFDQAPVVDEAGVILGMVTLGNMLSSLLAGKVQPSDQVGKVIYKQFKQIRLTDTLGRLSHILEMDHFALVVHEQIQYHSTGKSSQRQMVFGVVTAIDLLNFVAAQERDQK train_WT_idx004148 train +nadph [Zn+2] MTDLIQRPRRLRKSPALRAMFEETTLSLNDLVLPIFVEEEIDDYKAVEAMPGVMRIPEKHLAREIERIANAGIRSVMTFGISHHTDETGSDAWREDGLVARMSRICKQTVPEMIVMSDTCFCEYTSHGHCGVLCEHGVDNDATLENLGKQAVVAAAAGADFIAPSAAMDGQVQAIRQALDAAGFKDTAIMSYSTKFASSFYGPFREAAGSALKGDRKSYQMNPMNRREAIRESLLDEAQGADCLMVKPAGAYLDIVRELRERTELPIGAYQVSGEYAMIKFAALAGAIDEEKVVLESLGSIKRAGADLIFSYFALDLAEKKILR train_WT_idx004149 train +dihydroxyacetone CC(C)C(O)(CC(=O)O)C(=O)O MRSIIKGRVWKFGNNVDTDAILPARYLVYTKPEELAQFVMTGADPDFPKKVKPGDIIVGGKNFGCGSSREHAPLGLKGAGISCVIAESFARIFYRNAINVGLPLIECKGISEKVNEGDELEVNLETGEIKNLTTGEVLKGQKLPEFMMEILEAGGLMPYLKKKMAESQ train_WT_idx004150 train +9alpha,11beta-prostaglandin f2 CC(C)C(O)(CC(=O)O)C(=O)O MGMTIVEKILAKASGKKEVSPGDIVMANIDVAMVHDITGPLTVNTLKEYGIEKVWNPEKIVILFDHQVPADSIKAAENHILMRKFVKEQGIKYFYDIREGVCHQVLPEKGHVAPGEVVVGADSHTCTHGAFGAFATGIGSTDMAHVFATGKLWFKVPETIYFNITGDLQPYVTSKDVILSIIGEVGVDGATYKACQFGGETVKKMSIASRMTMTNMAIEMGGKTGIIEPDEKTIQYVKEAMKKHGTERPFEVIKGDEDAEFAEVYEIEADKIEPVFACPHNVDNVKQAREVAGKPIDQVFIGSCTNGRLEDLRMAIKIIEKHGGIADDVRVVVTPASREEYLKALKEGIIEKFLKYGCVVTNPSCSACMGSLYGVLGPGEVCVSTSNRNFRGRQGSLEAEIYLASPITAAACAVKGELVDPRDL train_WT_idx004151 train +nadph C/C(=C/C(=O)O)C(=O)O MRSIIKGRVWKFGNNVDTDAILPARYLVYTKPEELAQFVMTGADPDFPKKVKPGDIIVGGKNFGCGSSREHAPLGLKGAGISCVIAESFARIFYRNAINVGLPLIECKGISEKVNEGDELEVNLETGEIKNLTTGEVLKGQKLPEFMMEILEAGGLMPYLKKKMAESQ train_WT_idx004152 train +nadph C/C(=C/C(=O)O)C(=O)O MGMTIVEKILAKASGKKEVSPGDIVMANIDVAMVHDITGPLTVNTLKEYGIEKVWNPEKIVILFDHQVPADSIKAAENHILMRKFVKEQGIKYFYDIREGVCHQVLPEKGHVAPGEVVVGADSHTCTHGAFGAFATGIGSTDMAHVFATGKLWFKVPETIYFNITGDLQPYVTSKDVILSIIGEVGVDGATYKACQFGGETVKKMSIASRMTMTNMAIEMGGKTGIIEPDEKTIQYVKEAMKKHGTERPFEVIKGDEDAEFAEVYEIEADKIEPVFACPHNVDNVKQAREVAGKPIDQVFIGSCTNGRLEDLRMAIKIIEKHGGIADDVRVVVTPASREEYLKALKEGIIEKFLKYGCVVTNPSCSACMGSLYGVLGPGEVCVSTSNRNFRGRQGSLEAEIYLASPITAAACAVKGELVDPRDL train_WT_idx004153 train +nadph C[C@@](O)(CC(=O)O)C(=O)O MRSIIKGRVWKFGNNVDTDAILPARYLVYTKPEELAQFVMTGADPDFPKKVKPGDIIVGGKNFGCGSSREHAPLGLKGAGISCVIAESFARIFYRNAINVGLPLIECKGISEKVNEGDELEVNLETGEIKNLTTGEVLKGQKLPEFMMEILEAGGLMPYLKKKMAESQ train_WT_idx004154 train +androst-4-ene-3,17-dione C[C@@](O)(CC(=O)O)C(=O)O MGMTIVEKILAKASGKKEVSPGDIVMANIDVAMVHDITGPLTVNTLKEYGIEKVWNPEKIVILFDHQVPADSIKAAENHILMRKFVKEQGIKYFYDIREGVCHQVLPEKGHVAPGEVVVGADSHTCTHGAFGAFATGIGSTDMAHVFATGKLWFKVPETIYFNITGDLQPYVTSKDVILSIIGEVGVDGATYKACQFGGETVKKMSIASRMTMTNMAIEMGGKTGIIEPDEKTIQYVKEAMKKHGTERPFEVIKGDEDAEFAEVYEIEADKIEPVFACPHNVDNVKQAREVAGKPIDQVFIGSCTNGRLEDLRMAIKIIEKHGGIADDVRVVVTPASREEYLKALKEGIIEKFLKYGCVVTNPSCSACMGSLYGVLGPGEVCVSTSNRNFRGRQGSLEAEIYLASPITAAACAVKGELVDPRDL train_WT_idx004155 train +nadph O=C([O-])/C=C\C(=O)[O-] MIIKGRAHKFGDDVDTDAIIPGPYLRTTDPYELASHCMAGIDENFPKKVKEGDVIVAGENFGCGSSREQAVIAIKYCGIKAVIAKSFARIFYRNAINVGLIPIIANTDEIKDGDIVEIDLDKEEIVITNKNKTIKCETPKGLEREILAAGGLVNYLKKRKLIQSKKGVKT train_WT_idx004156 train +nadph O=C([O-])/C=C\C(=O)[O-] MTLVEKILSKKVGYEVCAGDSIEVEVDLAMTHDGTTPLAYKALKEMSDSVWNPDKIVVAFDHNVPPNTVKAAEMQKLALEFVKRFGIKNFHKGGEGICHQILAENYVLPNMFVAGGDSHTCTHGAFGAFATGFGATDMAYIYATGETWIKVPKTIRVDIVGKNENVSAKDIVLRVCKEIGRRGATYMAIEYGGEVVKNMDMDGRLTLCNMAIEMGGKTGVIEADEITYDYLKKERGLSDEDIAKLKKERITVNRDEANYYKEIEIDITDMEEQVAVPHHPDNVKPISDVEGTEINQVFIGSCTNGRLSDLREAAKYLKGREVHKDVKLIVIPASKKVFLQALKEGIIDIFVKAGAMICTPGCGPCLGAHQGVLAEGEICLSTTNRNFKGRMGHINSYIYLASPKIAAISAVKGYITNKLD train_WT_idx004157 train +nadph O=C([O-])/C=C(/CCC(=O)[O-])C(=O)[O-] MIIKGRAHKFGDDVDTDAIIPGPYLRTTDPYELASHCMAGIDENFPKKVKEGDVIVAGENFGCGSSREQAVIAIKYCGIKAVIAKSFARIFYRNAINVGLIPIIANTDEIKDGDIVEIDLDKEEIVITNKNKTIKCETPKGLEREILAAGGLVNYLKKRKLIQSKKGVKT train_WT_idx004158 train +dodecenoyl-coa O=C([O-])/C=C(/CCC(=O)[O-])C(=O)[O-] MTLVEKILSKKVGYEVCAGDSIEVEVDLAMTHDGTTPLAYKALKEMSDSVWNPDKIVVAFDHNVPPNTVKAAEMQKLALEFVKRFGIKNFHKGGEGICHQILAENYVLPNMFVAGGDSHTCTHGAFGAFATGFGATDMAYIYATGETWIKVPKTIRVDIVGKNENVSAKDIVLRVCKEIGRRGATYMAIEYGGEVVKNMDMDGRLTLCNMAIEMGGKTGVIEADEITYDYLKKERGLSDEDIAKLKKERITVNRDEANYYKEIEIDITDMEEQVAVPHHPDNVKPISDVEGTEINQVFIGSCTNGRLSDLREAAKYLKGREVHKDVKLIVIPASKKVFLQALKEGIIDIFVKAGAMICTPGCGPCLGAHQGVLAEGEICLSTTNRNFKGRMGHINSYIYLASPKIAAISAVKGYITNKLD train_WT_idx004159 train +(5z,13e)-11alpha-hydroxy-9,15-dioxoprost-13-enoate O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO MRIREIEPIVLTSKEKGSATWASIMIVTRVITENGEVGYGEAVPTLRVISVYNAIKQVSKAYIGKEVEEVEKNYHEWYKQDFYLARSFESATAVSAIDIASWDIIGKELGAPIHKLLGGKTRDRVPVYANGWYQDCVTPEEFAEKAKDVVKMGYKALKFDPFGPYYDWIDERGLREAEERVKAVREAVGDNVDILIEHHGRFNANSAIMIAKRLEKYNPGFMEEPVHHEDVIGLRKYKASTHLRVALGERLISEKETAFYVEEGLVNILQPDLTNIGGVTVGRSVIKIAEANDVEVAFHNAFGSIQNAVEIQLSAVTQNLYLLENFYDWFPQWKRDLVYNETPVEGGHVKVPYKPGLGVSINEKIIEQLRAEPIPLDVIEEPVWVVKGTWKNYGV train_WT_idx004160 train +nadph O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O MSSQFTTPVVTEMQVIPVAGHDSMLMNLSGAHAPFFTRNIVIIKDNSGHTGVGEIPGGEKIRKTLEDAIPLVVGKTLGEYKNVLTLVRNTFADRDAGGRGLQTFDLRTTIHVVTGIEAAMLDLLGQHLGVNVASLLGDGQQRSEVEMLGYLFFVGNRKATPLPYQSQPDDSCDWYRLRHEEAMTPDAVVRLAEAAYEKYGFNDFKLKGGVLAGEEEAESIVALAQRFPQARITLDPNGAWSLNEAIKIGKYLKGSLAYAEDPCGAEQGFSGREVMAEFRRATGLPTATNMIATDWRQMGHTLSLQSVDIPLADPHFWTMQGSVRVAQMCHEFGLTWGSHSNNHFDISLAMFTHVAAAAPGKITAIDTHWIWQEGNQRLTKEPFEIKGGLVQVPEKPGLGVEIDMDQVMKAHELYQKHGLGARDDAMGMQYLIPGWTFDNKRPCMVR train_WT_idx004161 train +4-hydroxy-2-nonenal O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-] MEALNQSQAATGAPVITDLKVVPVAGHDSMLLNLSGAHGPLFTRNILILTDSSGHVGVGEVPGGEGIRKTLEDARHLLINQSIGNYQSLLNKVRNAFADRDVGGRGLQTFDLRIAVHAVTAVESALLDLLGQHLQVPVAALLGEGQQRDAVEMLGYLFYVGDRNKTDLGYRSEHEADNEWFRLRNKEALTPESVVALAEAAYDRYGFKDFKLKGGVLRGEDEIAAVTALSERFPDARITLDPNGAWSLKEAVALCRDQHHVLAYAEDPCGAENGYSGREVMAEFRRSTGLRTATNMIATDWRQMGHAIQLQSVDIPLADPHFWTMQGSVRVAQMCNEWGLTWGSHSNNHFDISLAMFTHVAAAAPGNITAIDTHWIWQDGQRLTKEPLQIKGGLVEVPKKPGLGVELDWDALMKAHEVYKSMGLGARDDATAMRYLVSGWEFNNKRPCMVR train_WT_idx004163 train +delphinidin O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O MAASTPIIQSVRAIPVAGHDSMLLNLSGAHAPYFTRNLLVIEDNSGNIGVGEIPGGEKILATLNDAKSLILGQPIGEYKNLLKKIHQTFADRDSGGRGNQTFDLRTTVHVVTAYESALLDLLGKHLNVNVASLLGDGQQRDEVEVLGYLFFIGDRKQTSLDYATSTHLNHDWYQVRHEKALTPEAIQRLAEASYDRYGFKDFKLKGGVLHGEQEAEAVTAIARRFPDARVTLDPNGAWYLDEAIGLGKHLKGVLAYAEDPCGAEQGYSSREIMAEFKRATGLPTATNMIATDWREMSHSIQLQAVDIPLADPHFWTLEGSVRVSQLCNMYNLTWGSHSNNHFDVSLAMFTHVAAAAVGNVTAIDTHWIWQEGTDHLTKQPLEIKGGKIQVPSVPGLGVELDWDNINRAHELYKAKGLGARNDADAMQFMVPNWKFDHKKPCLVR train_WT_idx004164 train +l-arogenate [Mg+2] MATQSSPVITDMKVIPVAGHDSMLLNIGGAHNAYFTRNIVVLTDNAGHTGIGEAPGGDVIYQTLVDAIPMVLGQEVARLNKVVQQVHKGNQAADFDTFGKGAWTFELRVNAVAALEAALLDLLGKALNVPVCELLGPGKQREAITVLGYLFYIGDRTKTDLPYVENTPGNHEWYQLRHQKAMNSEAVVRLAEASQDRYGFKDFKLKGGVLPGEQEIDTVRALKKRFPDARITVDPNGAWLLDEAISLCKGLNDVLTYAEDPCGAEQGFSGREVMAEFRRATGLPVATNMIATNWREMGHAVMLNAVDIPLADPHFWTLSGAVRVAQLCDDWGLTWGCHSNNHFDISLAMFTHVGAAAPGNPTAIDTHWIWQEGDCRLTQNPLEIKNGKIAVPDAPGLGVELDWEQVQKAHEAYKRLPGGARNDAGPMQYLIPGWTFDRKRPVFGRH train_WT_idx004166 train +nadp+ O=C(O)[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)C(=O)O MATQSSPVITDMKVIPVAGHDSMLLNIGGAHNAYFTRNIVVLTDNAGHTGIGEAPGGDVIYQTLVDAIPMVLGQEVARLNKVVQQVHKGNQAADFDTFGKGAWTFELRVNAVAALEAALLDLLGKALNVPVCELLGPGKQREAITVLGYLFYIGDRTKTDLPYVENTPGNHEWYQLRHQKAMNSEAVVRLAEASQDRYGFKDFKLKGGVLPGEQEIDTVRALKKRFPDARITVDPNGAWLLDEAISLCKGLNDVLTYAEDPCGAEQGFSGREVMAEFRRATGLPVATNMIATNWREMGHAVMLNAVDIPLADPHFWTLSGAVRVAQLCDDWGLTWGCHSNNHFDISLAMFTHVGAAAPGNPTAIDTHWIWQEGDCRLTQNPLEIKNGKIAVPDAPGLGVELDWEQVQKAHEAYKRLPGGARNDAGPMQYLIPGWTFDRKRPVFGRH train_WT_idx004167 train +prephenate O=C(O)C(=O)CC1(C(=O)O)C=CC(O)C=C1 MNKAVIYTLPKGTYSEKATKKFLDYIDGDYKIDYCNSIYDVFERVDNNGLGVVPIENSIEGSVSLTQDLLLQFKDIKILGELALDIHHNLIGYDKNKIKTVISHPQALAQCRNYIKKHGWDVKAVESTAKAVKIVAESKDETLGAIGSKESAEHYNLKILDENIEDYKNNKTRFILIGKKVKFKYHPKNYKVSIVFELKEDKPGALYHILKEFAERNINLTRIESRPSKKRLGTYIFYIDFENNKEKLEEILKSLERHTTFINLLGKYPVFD train_WT_idx004171 train +nadh C[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)C(=O)[O-] MRTIIALETHDVRFPTSRELDGSDAMNPDPDYSAAYVVLRTDGAEDLAGYGLVFTIGRGNDVQTAAVAALAEHVVGLSVDKVIADLGAFARRLTNDSQLRWLGPEKGVMHMAIGAVINAAWDLAARAANKPLWRFIAELTPEQLVDTIDFRYLSDALTRDEALAILRDAQPQRAARTATLIEQGYPAYTTSPGWLGYSDEKLVRLAKEAVADGFRTIKLKVGANVQDDIRRCRLARAAIGPDIAMAVDANQRWDVGPAIDWMRQLAEFDIAWIEEPTSPDDVLGHAAIRQGITPVPVSTGEHTQNRVVFKQLLQAGAVDLIQIDAARVGGVNENLAILLLAAKFGVRVFPHAGGVGLCELVQHLAMADFVAITGKMEDRAIEFVDHLHQHFLDPVRIQHGRYLAPEVPGFSAEMHPASIAEFSYPDGRFWVEDLAASKAKA train_WT_idx004172 train +crotonoyl-coa O=C([O-])[C@@H](O)[C@H](O)[C@H](O)[C@@H](O)CO MRTIIALETHDVRFPTSRELDGSDAMNPDPDYSAAYVVLRTDGAEDLAGYGLVFTIGRGNDVQTAAVAALAEHVVGLSVDKVIADLGAFARRLTNDSQLRWLGPEKGVMHMAIGAVINAAWDLAARAANKPLWRFIAELTPEQLVDTIDFRYLSDALTRDEALAILRDAQPQRAARTATLIEQGYPAYTTSPGWLGYSDEKLVRLAKEAVADGFRTIKLKVGANVQDDIRRCRLARAAIGPDIAMAVDANQRWDVGPAIDWMRQLAEFDIAWIEEPTSPDDVLGHAAIRQGITPVPVSTGEHTQNRVVFKQLLQAGAVDLIQIDAARVGGVNENLAILLLAAKFGVRVFPHAGGVGLCELVQHLAMADFVAITGKMEDRAIEFVDHLHQHFLDPVRIQHGRYLAPEVPGFSAEMHPASIAEFSYPDGRFWVEDLAASKAKA train_WT_idx004173 train +acryloyl-coa N#CN MSSSEVKANGWTAVPVSAKAIVDSLGKLGDVSSYSVEDIAFPAADKLVAEAQAFVKARLSPETYNHSMRVFYWGTVIARRLLPEQAKDLSPSTWALTCLLHDVGTAEAYFTSTRMSFDIYGGIKAMEVLKVLGSSTDQAEAVAEAIIRHEDVGVDGNITFLGQLIQLATLYDNVGAYDGIDDFGSWVDDTTRNSINTAFPRHGWCSWFACTVRKEESNKPWCHTTHIPQFDKQMEANTLMKPWE train_WT_idx004175 train +acryloyl-coa O=C(O)[C@H]1NCC[C@@H]1O MKISRSLSTVEVHTGGEAFRIVTSGLPRLPGDTIVQRRAWLKENADEIRRALMFEPRGHADMYGGYLTEPVSPTADFGVIFLHNEGYSDHCGHGVIALSTAAVELGWVQRTVPETRVGIDAPCGFIEAFVQWDGEHAGPVRFVNVPSFIWRRDVSVDTPSFGTVTGDIAYGGAFYFYVDGAPFDLPVREAAVEKLIRFGAEVKAAANAKYPVVHPEIPEINHIYGTIIANAPRHPGSTQANCCVFADREVDRSPTGSGTGGRVAQLYQRGVLAAGDTLVNESIVGTVFKGRVLRETMVGDIPAVIPEVEGSAHICGFANWIVDERDPLTYGFLVR train_WT_idx004176 train +propanoyl-coa C=C/C=C(/[O-])C(=O)O MTPQQREEAAQSLYQAMQSGKPIAPLRDTFPDMNVDDAYAIQSINTQRRISLGRRVVGRKIGLTSVVVQQQLGVDEPDFGALFDDMSFGDAETIPLSILHQPKVEAEIGFVLGRDLDTEQPTHQEVLQAVDYVVPALEIVGSRIADWNIKFVDTVADNASSGVYVLGSTPISPRGLDLSLVGMCLSRRGEPVSTGAGAACLGTPLNAVVWLARTMSRLGKPLRAGELILSGALGPMVAVKPGDVFECHINGVGSVRTEFESNQMNGVAA train_WT_idx004177 train +propanoyl-coa [Mn+2] MTPQQREEAAQSLYQAMQSGKPIAPLRDTFPDMNVDDAYAIQSINTQRRISLGRRVVGRKIGLTSVVVQQQLGVDEPDFGALFDDMSFGDAETIPLSILHQPKVEAEIGFVLGRDLDTEQPTHQEVLQAVDYVVPALEIVGSRIADWNIKFVDTVADNASSGVYVLGSTPISPRGLDLSLVGMCLSRRGEPVSTGAGAACLGTPLNAVVWLARTMSRLGKPLRAGELILSGALGPMVAVKPGDVFECHINGVGSVRTEFESNQMNGVAA train_WT_idx004178 train +propanoyl-coa C/C=C/C=C(/[O-])C(=O)O MTPQQREEAAQSLYQAMQSGKPIAPLRDTFPDMNVDDAYAIQSINTQRRISLGRRVVGRKIGLTSVVVQQQLGVDEPDFGALFDDMSFGDAETIPLSILHQPKVEAEIGFVLGRDLDTEQPTHQEVLQAVDYVVPALEIVGSRIADWNIKFVDTVADNASSGVYVLGSTPISPRGLDLSLVGMCLSRRGEPVSTGAGAACLGTPLNAVVWLARTMSRLGKPLRAGELILSGALGPMVAVKPGDVFECHINGVGSVRTEFESNQMNGVAA train_WT_idx004179 train +ferricenium hexafluorophosphate [Mg+2] MTPQQREEAAQSLYQAMQSGKPIAPLRDTFPDMNVDDAYAIQSINTQRRISLGRRVVGRKIGLTSVVVQQQLGVDEPDFGALFDDMSFGDAETIPLSILHQPKVEAEIGFVLGRDLDTEQPTHQEVLQAVDYVVPALEIVGSRIADWNIKFVDTVADNASSGVYVLGSTPISPRGLDLSLVGMCLSRRGEPVSTGAGAACLGTPLNAVVWLARTMSRLGKPLRAGELILSGALGPMVAVKPGDVFECHINGVGSVRTEFESNQMNGVAA train_WT_idx004180 train +ferricenium hexafluorophosphate O=C([O-])[C@@H](O)[C@H](O)C(=O)[O-] MSVRIVDVREITKPISSPIRNAYIDFTKMTTSLVAVVTDVVREGKRVVGYGFNSNGRYGQGGLIRERFASRILEADPKKLLNEAGDNLDPDKVWAAMMINEKPGGHGERSVAVGTIDMAVWDAVAKIAGKPLFRLLAERHGVKANPRVFVYAAGGYYYPGKGLSMLRGEMRGYLDRGYNVVKMKIGGAPIEEDRMRIEAVLEEIGKDAQLAVDANGRFNLETGIAYAKMLRDYPLFWYEEVGDPLDYALQAALAEFYPGPMATGENLFSHQDARNLLRYGGMRPDRDWLQFDCALSYGLCEYQRTLEVLKTHGWSPSRCIPHGGHQMSLNIAAGLGLGGNESYPDLFQPYGGFPDGVRVENGHITMPDLPGIGFEGKSDLYKEMKALAE train_WT_idx004181 train +ferricenium hexafluorophosphate N[C@@H](CC1(C(=O)O)C=CC(O)C=C1)C(=O)[O-] MAMHTVRLSPATQLHGGISSNLSPPNRKPNNSIVRYGCGSSKRFRIVTVLASLRENDANGRDNSVRAMEVKKIFEDSPLLPKPLSSNQLTESVSNGSRVRVAYQGVRGAYSESAAEKAYPNCEAVPCEEFDTAFEAVERWLVDRAVLPIENSLGGSIHRNYDLLLRHNLHIVGEVKLAVRHCLLANHGVNIEDLRRVLSHPQALAQCENTLTKLGLVREAVDDTAGAAKQIAFENLNDAAAVASEKAAKIYGLNIVAKDIQDDCDNVTRFLMLAREPIIPGTNRLFKTSIVFSLEEGPGVLFKALAVFALRQINLTKIESRPLRKHPLRASGGLKYFDYLFYVDFEASMADEVAQNALRHLEEFATFLRVLGSYPVDTTML train_WT_idx004182 train +nadph N[C@@H](CC1(C(=O)O)C=CC(O)C=C1)C(=O)[O-] MRTLLPSHTPATVTTAARRRHVIHCAGKRSDSFSINSSSSDWQSSCAILSSKVNSQEQSESLSSNSNGSSSYHVSAVNGHNNGAGVSDLNLVPFNNNQSIQSKKPLSISDLSPAPMHGSNLRVAYQGVPGAYSEAAAGKAYPNCQAIPCDQFEVAFQAVELWIADRAVLPVENSLGGSIHRNYDLLLRHRLHIVGEVQLPVHHCLIALPGVRKEFLTRVISHPQGLAQCEHTLTKLGLNVAREAVDDTAGAAEFIAANNIRDTAAIASARAAEIYGLEILEDGIQDDASNVTRFVMLAREPIIPRTDRPFKTSIVFAHEKGTCVLFKVLSAFAFRNISLTKIESRPNHNVPIRLVDEANVGTAKHFEYMFYIDFEASMAESRAQNALSEVQEFTSFLRVLGSYPMDMTSWSPSSSSSSSSTFSL train_WT_idx004183 train +udp-n-acetyl-3-(1-carboxyvinyl)-d-glucosamine N[C@@H](CC1(C(=O)O)C=CC(O)C=C1)C(=O)[O-] MQAATSCDLKFRSTDPTSRNKCFSHAIPKRVAVTCGYRSESFSFPNGVSVSRSDWQSSCAILSSKVASVENTGGLADKIAAVNGHTNGSVNLGLVAVESTNGKLAPAQPLTITDLSPAPLHGSSLRVAYQGVPGAYSEAAAGKAYPNCDAIPCDQFDVAFQAVELWIADRAVLPVENSLGGSIHRNYDLLLRHRLHIVGEVQIPVHHCLLALPGVRTDCVSRVISHPQALAQTEHSLDVLTPHAAREAFHDTAAAAEYISANDLHDTAAVASARAAELYNLQILADGIQDDPGNVTRFLMLAREPIIPRTDRPFKTSIVFAAQEHKGTSVLFKVLSAFAFRDISLTKIESRPHHNRPLRVVGDGSFGTSKNFEYMFYVDFEASMAEPRAQNALAEVQEYTSFLRVLGSYPMDMTPWSMTSTEEA train_WT_idx004184 train +na+ CCCCC[C@@H](/C=C/C=C\CCCCCCCC(=O)O)OO MASISTPFPISLHPKTVRSKPLKFRVLTRPIKASGSETPDLTVATRTGSKDLPIRNIPGNYGLPIVGPIKDRWDYFYDQGAEEFFKSRIRKYNSTVYRVNMPPGAFIAENPQVVALLDGKSFPVLFDVDKVEKKDLFTGTYMPSTELTGGYRILSYLDPSEPKHEKLKNLLFFLLKSSRNRIFPEFQATYSELFDSLEKELSLKGKADFGGSSDGTAFNFLARAFYGTNPADTKLKADAPGLITKWVLFNLHPLLSIGLPRVIEEPLIHTFSLPPALVKSDYQRLYEFFLESAGEILVEADKLGISREEATHNLLFATCFNTWGGMKILFPNMVKRIGRAGHQVHNRLAEEIRSVIKSNGGELTMGAIEKMELTKSVVYECLRFEPPVTAQYGRAKKDLVIESHDAAFKVKAGEMLYGYQPLATRDPKIFDRADEFVPERFVGEEGEKLLRHVLWSNGPETETPTVGNKQCAGKDFVVLVARLFVIEIFRRYDSFDIEVGTSPLGSSVNFSSLRKASF train_WT_idx004186 train +adp CCCCC/C=C\C=C\[C@H](CCCCCCCC(=O)O)OO MASISTPFPISLHPKTVRSKPLKFRVLTRPIKASGSETPDLTVATRTGSKDLPIRNIPGNYGLPIVGPIKDRWDYFYDQGAEEFFKSRIRKYNSTVYRVNMPPGAFIAENPQVVALLDGKSFPVLFDVDKVEKKDLFTGTYMPSTELTGGYRILSYLDPSEPKHEKLKNLLFFLLKSSRNRIFPEFQATYSELFDSLEKELSLKGKADFGGSSDGTAFNFLARAFYGTNPADTKLKADAPGLITKWVLFNLHPLLSIGLPRVIEEPLIHTFSLPPALVKSDYQRLYEFFLESAGEILVEADKLGISREEATHNLLFATCFNTWGGMKILFPNMVKRIGRAGHQVHNRLAEEIRSVIKSNGGELTMGAIEKMELTKSVVYECLRFEPPVTAQYGRAKKDLVIESHDAAFKVKAGEMLYGYQPLATRDPKIFDRADEFVPERFVGEEGEKLLRHVLWSNGPETETPTVGNKQCAGKDFVVLVARLFVIEIFRRYDSFDIEVGTSPLGSSVNFSSLRKASF train_WT_idx004187 train +l-gulono-1,4-lactone C[C@](O)(C(=O)[O-])[C@H](CC(=O)[O-])C(=O)[O-] MLEEYRKHVAERAAEGIAPKPLDANQMAALVELLKNPPAGEEEFLLDLLTNRVPPGVDEAAYVKAGFLAAIAKGEAKSPLLTPEKAIELLGTMQGGYNIHPLIDALDDAKLAPIAAKALSHTLLMFDNFYDVEEKAKAGNEYAKQVMQSWADAEWFLNRPALAEKLTVTVFKVTGETNTDDLSPAPDAWSRPDIPLHALAMLKNAREGIEPDQPGVVGPIKQIEALQQKGFPLAYVGDVVGTGSSRKSATNSVLWFMGDDIPHVPNKRGGGLCLGGKIAPIFFNTMEDAGALPIEVDVSNLNMGDVIDVYPYKGEVRNHETGELLATFELKTDVLIDEVRAGGRIPLIIGRGLTTKAREALGLPHSDVFRQAKDVAESDRGFSLAQKMVGRACGVKGIRPGAYCEPKMTSVGSQDTTGPMTRDELKDLACLGFSADLVMQSFCHTAAYPKPVDVNTHHTLPDFIMNRGGVSLRPGDGVIHSWLNRMLLPDTVGTGGDSHTRFPIGISFPAGSGLVAFAAATGVMPLDMPESVLVRFKGKMQPGITLRDLVHAIPLYAIKQGLLTVEKKGKKNIFSGRILEIEGLPDLKVEQAFELTDASAERSAAGCTIKLNKEPIIEYLNSNIVLLKWMIAEGYGDRRTLERRIQGMEKWLANPELLEADADAEYAAVIDIDLADIKEPILCAPNDPDDARPLSAVQGEKIDEVFIGSCMTNIGHFRAAGKLLDAHKGQLPTRLWVAPPTRMDAAQLTEEGYYSVFGKSGARIEIPGCSLCMGNQARVADGATVVSTSTRNFPNRLGTGANVFLASAELAAVAALIGKLPTPEEYQTYVAQVDKTAVDTYRYLNFNQLSQYTEKADGVIFQTAV train_WT_idx004188 train +l-galactono-1,4-lactone [Ca+2] MKMLNKLAGYLLPIMVLLNVAPCLGQVVASNETLYQVVKEVKPGGLVQIADGTYKDVQLIVSNSGKSGLPITIKALNPGKVFFTGDAKVELRGEHLILEGIWFKDGNRAIQAWKSHGPGLVAIYGSYNRITACVFDCFDEANSAYITTSLTEDGKVPQHCRIDHCSFTDKITFDQVINLNNTARAIKDGSVGGPAMYHRVDHCFFSNPQKPGNAGGGIRIGYYRNDIGRCLVDSNLFMRQDSEAEIITSKSQENVYYGNTYLNCQGTMNFRHGDHQVAINNFYIGNDQRFGYGGMFVWGSRHVIACNYFELSETIKSRGNAALYLNPGAMASEHALAFDMLIANNAFINVNGYAIHFNPLDERRKEYCAANRLKFETPHQLMLKGNLFFKDKPYVYPFFKDDYFIAGKNSWTGNVALGVEKGIPVNISANRSAYKPVKIKDIQPIEGIALDLNALISKGITGKPLSWDEVRPYWLKEMPGTYALTARLSADRAAKFKAVIKRNKEH train_WT_idx004189 train +l-galactono-1,4-lactone CC([O-])=N[C@@H]1[C@@H](O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)[C@@H](OS(=O)(=O)O)[C@@H](CO)O[C@H]1O MLILSFLCPAFLNAQIVTDERMFSFEEPQLPACITGVQSQLGISGAHYKDGKHSLEWTFEPNGRLELRKDLKFEKKDPTGKDLYLSAFIVWIYNEQPQDAAIEFEFLKDGRKCASFPFGINFKGWRAAWVCYERDMQGTPEEGMNELRIVAPDAKGRLFIDHLITATKVDARQQTADLQVPFVNAGTTNHWLVLYKHSLLKPDIELTPVSDKQRQEMKLLEKRFRDMIYTKGKVTEKEAETIRKKYDLYQITYKDGQVSGVPVFMVRASEAYERMIPDWDKDMLTKMGIEMRAYFDLMKRIAVAYNNSEAGSPIRKEMRRKFLAMYDHITDQGVAYGSCWGNIHHYGYSVRGLYPAYFLMKDVLREEGKLLEAERTLRWYAITNEVYPKPEGNGIDMDSFNTQTTGRIASILMMEDTPEKLQYLKSFSRWIDYGCRPAPGLAGSFKVDGGAFHHRNNYPAYAVGGLDGATNMIYLFSRTSLAVSELAHRTVKDVLLAMRFYCNKLNFPLSMSGRHPDGKGKLVPMHYAIMAIAGTPDGKGDFDKEMASAYLRLVSSDSSSAEQAPEYMPKVSNAQERKIAKRLVENGFRAEPDPQGNLSLGYGCVSVQRRENWSAVARGHSRYLWAAEHYLGHNLYGRYLAHGSLQILTAPPGQTVTPTTSGWQQEGFDWNRIPGVTSIHLPLDLLKANVLNVDTFSGMEEMLYSDEAFAGGLSQGKMNGNFGMKLHEHDKYNGTHRARKSFHFIDGMIVCLGSDIENTNMDYPTETTIFQLAVTDKAAHDYWKNNAGEGKVWMDHLGTGYYVPVAARFEKNFPQYSRMQDTGKETKGDWVSLIIDHGKAPKAGSYEYAILPGTDRKTMTAFAKKPAYSVLQQDRNAHILESPSDRITSYVLFETPQSLLPGGLLQRTDTSCLVMVRKESADKVLLTVAQPDLALYRGPSDEAFDKDGKRMERSIYSRPWIDNESGEIPVTVTLKGRWKVVETPYCKVVSEDKKQTVLRFLCKDGASYEVELEK train_WT_idx004190 train +l-galactono-1,4-lactone O=C(O)C1O[C@@H](O)[C@@H](O)[C@@H](O)[C@@H]1O MRLQPLFVSLALAAPCALLPTASLSAAPAAAARQADTAPVLVTAAQWQQMASEGRRYPWFAKEQARTEATLKKMMKAGIDVPVPRDKGGGRTHEQHKRNYQALLAAGTLYRLTGDRAYVDYARDMLLQYAQLYPTLGPHPEGRGQIPGRVFWQVLNDSVWLVNAIQGYDAIRDALSAEDRNTIESKVFRPMAEFLVSEPKNYDQIHNHATWAVAATGMTGYVLRDQELVEKSLRGSQKDDKFGFLRQIDLLFSPDGYYEEGPYYQRYALAPFLLFANAIERNEPQRKIFARRDGVLLKAVDVLVQSSYGGLFFPINDAILDKGIDTEELVAGIGIAYARTGDDRLLSVAEQQKRLLLSPEGLQVAQALAANKAKPFDYHPMLLRDGPDGDRGGLAILRMNGERGQALVQKDTMQGMGHGHFDKLNWLFYDNGNPVVTDYGAARFLNVEAKRGGIYLAENRSWAKQTVAHNTLVVDEQSHFNGNWKRGEAHAPQVRFFQADADTQIASATMRDAYPGVAFTRTQALLRHPDLGLPVVLDLLQVHGDKAARYDLPLHFNGHIVTTGFEAEHFPSQRPVLGKDNGYQHLWLDARSKPGSEPRSLAWLLDGRFYTYRFGSSAPAQALLVESGANDPEFNLRREPALLQRVDGQKDVTFFSVLEPHGEYNGTAEYVHGADSRIREIVRTRGSDAEVIELRLASGARIALGVADNSATTSEHSVTVDGHVYRWNGSHARLDRSKGDGK train_WT_idx004191 train +l-galactono-1,4-lactone CC(C)=CCC/C(C)=C/COP(=O)(O)OP(=O)(O)O MSVISIVPLASKPCLYKSFISSTHEPKALRRPISTVGLCRRAKSVTASMSMSSSTALSDDGVQRRIGNHHSNLWDDNFIQSLSSPYGASSYAERAERLIGEVKEIFNRISMANGELVSHVDDLLQHLSMVDNVERLGIDRHFQTEIKVSLDYVYSYWSEKGIGPGRDIVCADLNTTALGFRLLRLHGYTMFPDVFEQFKDQMGRIACSTNQTERQISSILNLFRASLIAFPWEKVMEEAEIFSTAYLKEALQTIPVSSLSREIQYVLDYRWHSDLPRLETRTYIDILRENATNETLDMKTEKLLELAKVEFNIFNSLQQNELKCVSRWWKESGSPDLTFIRHRQVEFYTLVSGIDMEPKRSTFRINFVKICHFVTILDDMYDTFGTIDELRLFTAAVKRWDKSATECLPEYMKGVYIDLYETVNELAREAYKSQGRDTLNYARQALEDYLGSYLKEAEWISTGYIPTFEEYLVNGKVSSAHRIATLQPILMLDVPFPPHVLQEIDFPSKFNDLAGSILRLRGDTRCYQNDRARGEEASCISCYMKDNPGSTEEDALNHINGMIEKQIKELNWELLKPDKNVPISSKKHAFNISRGLHHFYKYRDGYTVANSETRNLVIKTVLEPVPM train_WT_idx004192 train +phenazine methosulfate CC(C)=CCC/C(C)=C/COP(=O)(O)OP(=O)(O)O MSVISIVPLASKSCLYKSLMSSTHELKALCRPIVTLGMCRRGKSVMASMSTGLTTAVSDDGVQRRIGDHHSNLWDDNFIQSLSSPYRASSYGETTNKLIGEVKEIFNSLSMADGGLMSPVDDLLQHLSMVDNVERLGIDRHFQTEIKVSLDYVYSYWSEKGIGSGRDIVCTDLNTTALGFRILRLHGYTVFPDVFEHLKDQMGRIACSANHTERQISSILNLFRASLIAFPGEKVMEEAEIFSATYLKEALQTIPVSSLSQEIQYVLQYRWHSNLPRLEARTYIDILQENTKNQMLDVNTEKVLELAKLEFNIFHSLQQNELKSVSRWWKDSGFPDLNFIRHRHVEFYTLVSGIDMEPKHSTFRLSFVKMCHLITVLDDMYDTFGTIDELRLFTAAVKRWDPSTTQCLPEYMKGVYIVLYETVNEMAKEAQKSQGRDTLNYVRQALEAYIGAYHKEAEWISTGYLPTFDEYFENGKASSGHRIATLQPTFMLDIPFPHHILQEIDFPSKFNDFACSILRLRGDTRCYQADMARGEEASCISCYMKDNPGSTQEDALNHINNMIEETIKKLNRELLKPDNNVPISSKKHAFDISRGLHHFYNYRDGYTVASNETKNLVIKTVLEPVPM train_WT_idx004193 train +protoporphyrinogen ix CC(C)=CCC/C(C)=C/COP(=O)(O)OP(=O)(O)O MPDSGTLGTPPPEQGPTPPTTLPDVPAPVIPSASVTSAASDFLAALHPPVTVPDPAPPPPPAPAAGNPPDTVTGDSVLQRILRGPTGPGTTSLAPAVRYGRQPGPEAPASAPPAAGRAVPGLYHHPVPEPDPVRVEEVSRRIKRWAEDEVQLYPEEWEGQFDGFSVGRYMVGCHPDAPTVDHLMLATRLMVAENAVDDCYCEDHGGSPVGLGGRLLLAHTAIDHFHSTAEYTPTWQASLAADAPRRAYDSAMGYFVRAATPSQSDRYRHDMARLHLGYLAEGAWAQTGHVPEVWEYLAMRQFNNFRPCPTITDTVGGYELPADLHARPDMQRVIALAGNATTIVNDLYSYTKELNSPGRHLNLPVVIAEREQLCERDAYLKAVEVHNELQHSFEAAAADLAEACPLPPVLRFLRGVAAWVDGNHDWHRTNTYRYSLPDFW train_WT_idx004194 train +protoporphyrinogen ix N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MTTKQICFADRCFNFAFGEHVLESVESYIPRDEFDQYIMISDSGVPDSIVHYAAEYFGKLAPVHILRFQGGEEYKTLSTVTNLQERAIALGANRRTAIVAVGGGLTGNVAGVAAGMMFRGIALIHVPTTFLAASDSVLSIKQAVNLTSGKNLVGFYYPPRFVFADTRILSESPPRQVKAGMCELVKNMLILENDNKEFTEDDLNSANVYSPKQLETFINFCISAKMSVLSEDIYEKKKGLIFEYGHTIGHAIELAEQGGITHGEAIAVGMIYAAKIANRMNLMPEHDVSAHYWLLNKIGALQDIPLKSDPDSIFHYLIHDNKRGYIKLDEDNLGMILLSGVGKPAMYNQTLLTPVRKTLIKEVIREGL train_WT_idx004195 train +protoporphyrinogen ix CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O MDSPTTQRPNMEIGRAFVNYHPSIWGEHFIAASPDVMRLDAHKGRGEELKEVVRNMFSTVNDPLLKMNLIDAIQRLGVAYHFEMEIDKALGQMYDDHINGKDDGFDLQTLALQFRLLRQQGYNVSSGVFAKFKDDEGNFSSILSKDTHGLLSLYEAAFLGTHGDDILDEAITFTTVHLKSTLPHVSAPLTKLVELALEIPLHRRMERLQTRFYISIYEEDRERNDVLLEFSKLEFLRLQSLHQRELRDISLWWKEMDLLAKLPFTRDRVLEGYFWTVGVYFEPHYSRARMIMTKMIAFATVMDDTYDVYGTLEELELLTATIERWNRGDMDQLPDYMKVIFIALLDGVDATEDDLTGEGKSYRIYYLKEAVKDLAKAYLAEARWVSSGYVPTSEEYMKVALISAVYPMLFVAFLIGMDEVVTKEVLEWAIHMPTMLRTCSIVARLMDDIPSNKLEQERKHVSSSVECYMKEHGTSYHESIQKLREMVASGWKDINKECLKPTPVPTAVINVILNFTRVLEIIYQHRDGYTDASVETKEHIASLFVDPIPL train_WT_idx004196 train +protoporphyrinogen ix [Mg+2] MALKVLSVATQMAIPSNLTTCLQPSHFKSSPKLLSSTNSSSRSRLRVYCSSSQLTTERRSGNYNPSRWDVNFIQSLLSDYKEDKHVIRASELVTLVKMELEKETDQIRQLELIDDLQRMGLSDHFQNEFKEILSSIYLDHHYYKNPFPKEERDLYSTSLAFRLLREHGFQVAQEVFDSFKNEEGEFKESLSDDTRGLLQLYEASFLLTEGETTLESAREFATKFLEEKVNEGGVDGDLLTRIAYSLDIPLHWRIKRPNAPVWIEWYRKRPDMNPVVLELAILDLNIVQAQFQEELKESFRWWRNTGFVEKLPFARDRLVECYFWNTGIIEPRQHASARIMMGKVNALITVIDDIYDVYGTLEELEQFTDLIRRWDINSIDQLPDYMQLCFLALNNFVDDTSYDVMKEKGVNVIPYLRQSWVDLADKYMVEARWFYGGHKPSLEEYLENSWQSISGPCMLTHIFFRVTDSFTKETVDSLYKYHDLVRWSSFVLRLADDLGTSVEEVSRGDVPKSLQCYMSDYNASEAEARKHVKWLIAEVWKKMNAERVSKDSPFGKDFIGCAVDLGRMAQLMYHNGDGHGTQHPIIHQQMTRTLFEPFA train_WT_idx004197 train +bilirubin CC(C)=CCC/C(C)=C/COP(=O)(O)OP(=O)(O)O MALKVLSVATQMAIPSNLTTCLQPSHFKSSPKLLSSTNSSSRSRLRVYCSSSQLTTERRSGNYNPSRWDVNFIQSLLSDYKEDKHVIRASELVTLVKMELEKETDQIRQLELIDDLQRMGLSDHFQNEFKEILSSIYLDHHYYKNPFPKEERDLYSTSLAFRLLREHGFQVAQEVFDSFKNEEGEFKESLSDDTRGLLQLYEASFLLTEGETTLESAREFATKFLEEKVNEGGVDGDLLTRIAYSLDIPLHWRIKRPNAPVWIEWYRKRPDMNPVVLELAILDLNIVQAQFQEELKESFRWWRNTGFVEKLPFARDRLVECYFWNTGIIEPRQHASARIMMGKVNALITVIDDIYDVYGTLEELEQFTDLIRRWDINSIDQLPDYMQLCFLALNNFVDDTSYDVMKEKGVNVIPYLRQSWVDLADKYMVEARWFYGGHKPSLEEYLENSWQSISGPCMLTHIFFRVTDSFTKETVDSLYKYHDLVRWSSFVLRLADDLGTSVEEVSRGDVPKSLQCYMSDYNASEAEARKHVKWLIAEVWKKMNAERVSKDSPFGKDFIGCAVDLGRMAQLMYHNGDGHGTQHPIIHQQMTRTLFEPFA train_WT_idx004198 train +fumarate [Mg+2] MATTQAQIQRPIANFSPSLWGDQFIKNDPGAKAAEKHCKAVEELKKEVMNMITAAGSNLVEAMNLIDTLERLGISYHFEKEIDQKLKHFFNLNKDYSDESYDLYTVSLHFRLFRQHGHRISSDIFGRWIDESGKFKEGLKTDGKGLLSLYEASYLRTRGETILDDALEFATATLNSIAPHLESPLSKQVVHALIQPLHYGNPRIEAHNFISIYEENQDKNEFLLRFAKLDYNLLQMLHKEELNEVSRWWKELDLVSKLPYARDRVVECFFWAMGVYHEPQYSRARIMLTKTITMTSIIDDTYDAYGVIEELDIFTEAIERWNMEEMKKLPEYIQPFYKALLELYEQFEEELAEEGRSYAAHYAIESLKELVRSYHVEAKWFIQGYLPPFEEYLKNALITCTYCYHTTTSLLGVESAVEEDFEWLANKPKMLVAGLLICRVIDDIATYEVEKERGQSATGIESYMRDNNATIEEAVAKFFEIATDAWKDINEECLMPSPYSRDVLMRILNLERIIDVTYKGNEDGYTQPEKVLKPHIIALFVDPIKM train_WT_idx004200 train +succinate CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O MATTQVEIQRPIANFSPSLWGDQFIKNDSGAKAAEKHCKAVEELKKEVMNMITAGGSNLVEAMNLIDTLERLGISYHFEKEIDQKLNHFFNLNTDYSDEFYDLYTVSLHFRLFRQHGHRISSDIFGRWIDESGKFKEGLKTDGKGLLSLYEASYLRTRGETILDDALEFATATLNSIAPHLESPLSKQVVHALIQPLHYGNPRIEAHNFISIYEENQDKNEFLLKFAKLDYNLLQMLHKEELHEVSRWWKELDLVSKLPYARDRVVECFFWAMGVYHEPQYSRARIMLTKTITMTSIIDDTYDAYGVIEELDIFTEAIERWNIEEMDRLPEYVKPFYKALLELYEQFEEELAEEGRSYAAHYAIESLKELVRSYHVEAKWFIQGYLPPFEEYLKNALITCTYCYHTTTSLLGVESAVEEDFQWLAKKPKMLVAGLLICRVIDDIATYEVEKERGQSATGIESYMRDNNATIEEAVAKFFEIATDAWKDINEECLMPSPYSRDVLMRILNLERIIDVTYKGNEDGYTQPEKVLKPHIIALFVDPIKM train_WT_idx004201 train +succinate CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O MATTQVEIQRPIANFSPSLWGDQFIKNDSGAKAAEKHCKAVEELKKEVMNMITAAESNLVEAMNLIDTLERLGISYHFEKEIDQKLNHFFSLNTDYSDESYDLYTVSLHFRLFRQHGHRISSDIFGRWIDESGKFKEGLKTDGKGLLSLYEASYLRTRGETILDDALEFATATLNSIAPHLESPLSKQVVHALIQPLHYGNPRIEAHNFISIYEENQDKNEFLLKFAKLDYNLLQMLHKEELHEVSRWWKELDLVSKLPYARDRVVECFFWAMGVYHEPQYSRARIMLTKTITMTSIIDDTYDAYGVIEELDIFTEAIERWNIEEMDRLPEYVKPFYKALLELYEQFEEELAEEGRSYAAHYAIESLKELVRSYHVEAKWFIQGYLPPFEEYLKNALITCTYCYHTTTSLLGVESAVEEDFQWLAKKPKMLVAGLLICRVIDDIATYEVEKERGQSATGIESYMRDNNATIEEAVAKFFEIATDAWKDINEECLMPSPYSRDVLMRILNLERIIDVTYKGNEDGYTQPEKVLKPHIIALFVDPIKM train_WT_idx004202 train +fumarate CC(C)=CCC/C(C)=C\COP(=O)(O)OP(=O)(O)O MSSCINPSTLATSVNGFKCLPLATNRAAIRIMAKNKPVQCLVSTKYDNLTVDRRSANYQPSIWDHDFLQSLNSNYTDETYKRRAEELKGKVKTAIKDVTEPLDQLELIDNLQRLGLAYHFEPEIRNILRNIHNHNKDYNWRKENLYATSLEFRLLRQHGYPVSQEVFSGFKDDKVGFICDDFKGILSLHEASYYSLEGESIMEEAWQFTSKHLKEMMITSNSKEEDVFVAEQAKRALELPLHWKAPMLEARWFIHVYEKREDKNHLLLELAKLEFNTLQAIYQEELKDISGWWKDTGLGEKLSFARNRLVASFLWSMGIAFEPQFAYCRRVLTISIALITVIDDIYDVYGTLDELEIFTDAVARWDINYALKHLPGYMKMCFLALYNFVNEFAYYVLKQQDFDMLLSIKHAWLGLIQAYLVEAKWYHSKYTPKLEEYLENGLVSITGPLIITISYLSGTNPIIKKELEFLESNPDIVHWSSKIFRLQDDLGTSSDEIQRGDVPKSIQCYMHETGASEEVAREHIKDMMRQMWKKVNAYTADKDSPLTRTTAEFLLNLVRMSHFMYLHGDGHGVQNQETIDVGFTLLFQPIPLEDKDMAFTASPGTKG train_WT_idx004204 train +fumarate CC(C)=CCC/C(C)=C/COP(=O)(O)OP(=O)(O)O MSSCINPSTLATSVNGFKCLPLATNRAAIRIMAKNKPVQCLVSTKYDNLTVDRRSANYQPSIWDHDFLQSLNSNYTDETYKRRAEELKGKVKTAIKDVTEPLDQLELIDNLQRLGLAYHFEPEIRNILRNIHNHNKDYNWRKENLYATSLEFRLLRQHGYPVSQEVFSGFKDDKVGFICDDFKGILSLHEASYYSLEGESIMEEAWQFTSKHLKEMMITSNSKEEDVFVAEQAKRALELPLHWKAPMLEARWFIHVYEKREDKNHLLLELAKLEFNTLQAIYQEELKDISGWWKDTGLGEKLSFARNRLVASFLWSMGIAFEPQFAYCRRVLTISIALITVIDDIYDVYGTLDELEIFTDAVARWDINYALKHLPGYMKMCFLALYNFVNEFAYYVLKQQDFDMLLSIKHAWLGLIQAYLVEAKWYHSKYTPKLEEYLENGLVSITGPLIITISYLSGTNPIIKKELEFLESNPDIVHWSSKIFRLQDDLGTSSDEIQRGDVPKSIQCYMHETGASEEVAREHIKDMMRQMWKKVNAYTADKDSPLTRTTAEFLLNLVRMSHFMYLHGDGHGVQNQETIDVGFTLLFQPIPLEDKDMAFTASPGTKG train_WT_idx004205 train +fumarate [Mg+2] MTQQPFQLPHFYLPHPARLNPHLDEARAHSTTWAREMGMLEGSGVWEQSDLEAHDYGLLCAYTHPDCDGPALSLITDWYVWVFFFDDHFLEKYKRSQDRLAGKAHLDRLPLFMPLDDAAGMPEPRNPVEAGLADLWTRTVPAMSADWRRRFAVATEHLLNESMWELSNINEGRVANPVEYIEMRRKVGGAPWSAGLVEYATAEVPAAVAGTRPLRVLMETFSDAVHLRNDLFSYQREVEDEGELSNGVLVLETFFGCTTQEAADLVNDVLTSRLHQFEHTAFTEVPAVALEKGLTPLEVAAVGAYTKGLQDWQSGGHEWHMRSSRYMNKGERPLAGWQALTGPGTSAADVGALLADAVAQRARSYTYVPFQKVGPSVIPDIRMPYPLELSPALDGARRHLSEWCREMGILSEGVWDEDKLESCDLPLCAAGLDPDATQDQLDLASGWLAFGTYGDDYYPLVYGHRRDLAAARLTTTRLSDCMPLDGEPVPPPGNAMERSLIDLWVRTTAGMTPEERRPLKKAVDDMTEAWLWELSNQIQNRVPDPVDYLEMRRATFGSDLTLGLCRAGHGPAVPPEVYRSGPVRSLENAAIDYACLLNDVFSYQKEIEYEGEIHNAVLVVQNFFGVDYPAALGVVQDLMNQRMRQFEHVVAHELPVVYDDFQLSEEARTVMRGYVTDLQNWMAGILNWHRNVPRYKAEYLAGRTHGFLPDRIPAPPVPRSSPALTH train_WT_idx004206 train +fumarate O=C(CO)COP(=O)(O)O MELTTRTLPARKHIALVAHDHCKQMLMSWVERHQPLLEQHVLYATGTTGNLISRATGMNVNAMLSGPMGGDQQVGALISEGKIDVLIFFWDPLNAVPHDPDVKALLRLATVWNIPVATNVATADFIIQSPHFNDAVDILIPDYQRYLADRLK train_WT_idx004207 train +l-dihydroorotate CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O MHAFPHGTTATPTAIAVPPSLRLPVIEAAFPRQLHPYWPKLQETTRTWLLEKRLMPADKVEEYADGLCYTDLMAGYYLGAPDEVLQAIADYSAWFFVWDDRHDRDIVHGRAGAWRRLRGLLHTALDSPGDHLHHEDTLVAGFADSVRRLYAFLPATWNARFARHFHTVIEAYDREFHNRTRGIVPGVEEYLELRRLTFAHWIWTDLLEPSSGCELPDAVRKHPAYRRAALLSQEFAAWYNDLCSLPKEIAGDEVHNLGISLITHHSLTLEEAIGEVRRRVEECITEFLAVERDALRFADELADGTVRGKELSGAVRANVGNMRNWFSSVYWFHHESGRYMVDSWDDRSTPPYVNNEAAGEK train_WT_idx004208 train +l-dihydroorotate O=C(O)C(=O)C[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MERIVVTLGERSYPITIASGLFNEPASFLPLKSGEQVMLVTNETLAPLYLDKVRGVLEQAGVNVDSVILPDGEQYKSLAVLDTVFTALLQKPHGRDTTLVALGGGVVGDLTGFAAASYQRGVRFIQVPTTLLSQVDSSVGGKTAVNHPLGKNMIGAFYQPASVVVDLDCLKTLPPRELASGLAEVIKYGIILDGAFFNWLEENLDALLRLDGPAMAYCIRRCCELKAEVVAADERETGLRALLNLGHTFGHAIEAEMGYGNWLHGEAVAAGMVMAARTSERLGQFSSAETQRIITLLKRAGLPVNGPREMSAQAYLPHMLRDKKVLAGEMRLILPLAIGKSEVRSGVSHELVLNAIADCQSA train_WT_idx004209 train +menadione [Mg+2] MKKPNGTNGASSSLEPPPSTFQPLCHPLVEEVSKEVDGYFLQHWNFPNEKARKKFVAAGFSRVTCLYFPKALDDRIHFACRLLTVLFLIDDLLEYMSFEEGSAYNEKLIPISRGDVLPDRSIPVEYIIYDLWESMRAHDREMADEILEPVFLFMRAQTDRTRARPMGLGGYLEYRERDVGKELLAALMRFSMGLKLSPSELQRVREIDANCSKHLSVVNDIYSYEKELYTSKTAHSEGGILCTSVQILAQEADVTAEAAKRVLFVMCREWELRHQLLVARLSAEGLETPGLAAYVEGLEYQMSGNELWSQTTLRYSVVVD train_WT_idx004210 train +l-dihydroorotate CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O MATSTETISSLAQPFVHLENPINSPLVKETIRPRNDTTITPPPTQWSYLCHPRVKEVQDEVDGYFLENWKFPSFKAVRTFLDAKFSEVTCLYFPLALDDRIHFACRLLTVLFLIDDVLEHMSFADGEAYNNRLIPISRGDVLPDRTKPEEFILYDLWESMRAHDAELANEVLEPTFVFMRAQTDRARLSIHELGHYLEYREKDVGKALLSALMRFSMGLRLSADELQDMKALEANCAKQLSVVNDIYSYDKEEEASRTGHKEGAFLCSAVKVLAEESKLGIPATKRVLWSMTREWETVHDEIVAEKIASPDGCSEAAKAYMKGLEYQMSGNEQWSKTTRRYN train_WT_idx004212 train +l-dihydroorotate CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O MRPTARQFTLPDLFSICPLQDATNPWYKQAAAESRAWINSYNIFTDRKRAFFIQGSNELLCSHVYAYAGYEQFRTCCDFVNLLFVVDEISDDQNGQDARATGRIFVNAMRDAHWDDGSILAKITHEFRERFVRLAGPKTVRRFADLCESYTDCVAREAELRERNQVLGLNDFIALRRQNSAVLLCYSLVEYILGIDLDDEVYEDPTFAKAYWAACDFVCWANDVYSYDMEQAKGHTGNNVVTVLMKEKDLSLQEASDYIGRECEKQMRDYLEAKSQLLQSTDLPQEAVRYIEALGYWMVGNLVWSFESQRYFGAQHERVKATHVVHLRPSSVLEASCDSDSDSDC train_WT_idx004213 train +l-dihydroorotate NCC(N)C(=O)O MHELIKYQFNTRRKKYGTGAALSLLNGNVGHEVLAFHKKLPNYAVTPLHNLAHLSQRLGLGSIHIKDESWRFGLNAFKGLGGSYAVGKYLADKLQCDINSLSFAALNTPEIKEKIKDCVFVTATDGNHGRGVAWAAEQLGLKAVVYMPKGSSLIRAENIRHHGAECTITDLNYDDAVRLAHRMAQTKGWVLLQDTAWTGYEEIPTWIMQGYMTLAVEAYEQLAETNSPLPTHLILQAGVGSFAGSVMGYFVEKMQENIPNIIVVEPHQANCLYQSAVMDDGQPHCVTGDMATIMAGLACGEPNIISWPIIRDNTSCFISADDCLAAKGMRISAAPRPGTDTPFISGESGAIGVGLLYELMNNMHYQDLANRLQLDASAHVLLISTEGDTSPDIYEDIVWNGRSA train_WT_idx004215 train +menadione N[C@@H](CO)C(=O)O MHELIKYQFNTRRKKYGTGAALSLLNGNVGHEVLAFHKKLPNYAVTPLHNLAHLSQRLGLGSIHIKDESWRFGLNAFKGLGGSYAVGKYLADKLQCDINSLSFAALNTPEIKEKIKDCVFVTATDGNHGRGVAWAAEQLGLKAVVYMPKGSSLIRAENIRHHGAECTITDLNYDDAVRLAHRMAQTKGWVLLQDTAWTGYEEIPTWIMQGYMTLAVEAYEQLAETNSPLPTHLILQAGVGSFAGSVMGYFVEKMQENIPNIIVVEPHQANCLYQSAVMDDGQPHCVTGDMATIMAGLACGEPNIISWPIIRDNTSCFISADDCLAAKGMRISAAPRPGTDTPFISGESGAIGVGLLYELMNNMHYQDLANRLQLDASAHVLLISTEGDTSPDIYEDIVWNGRSA train_WT_idx004216 train +fad N[C@@H](CO)C(=O)O MDGPVAEHAKQEPFHVVTPLLESWALSQVAGMPVFLKCENVQPSGSFKIRGIGHFCQEMAKKGCRHLVCSSGGNAGIAAAYAARKLGIPATIVLPESTSLQVVQRLQGEGAEVQLTGKVWDEANLRAQELAKRDGWENVPPFDHPLIWKGHASLVQELKAVLRTPPGALVLAVGGGGLLAGVVAGLLEVGWQHVPIIAMETHGAHCFNAAITAGKLVTLPDITSVAKSLGAKTVAARALECMQVCKIHSEVVEDTEAVSAVQQLLDDERMLVEPACGAALAAIYSGLLRRLQAEGCLPPSLTSVVVIVCGGNNINSRELQALKTHLGQV train_WT_idx004219 train +fad N[C@H](CO)C(=O)O MSDVLSQYKGCSVRDLPTPNFVINEEKFDKNCTTMLNNVEKLSQECGVPIKFRAHVKTHKTAKGTLKQLGHGLPLAKRTTRAILVSTLKEAEELLNYQDRQCSDYIDDITYSLPCCVPEFIPLLSNLSRRVNNFQVFVDNIEHLENLKNFGRPASGKKWSVFIKVDMGTKRAGLAFDSPEFLSLLKKLTSSEIKEVIEPYGFYAHAGHSYSSTSINDTQNLLMEEVKAVNSAAKVLCSVDPQFDPSKLTLSVGATPTSNSLKLDNKSTLVKFITTQLVSTLEIHCGNYCMYDLQQVATGCVQDHELSGFVLGTVLSSYPSRGELLSNTGVMCLTREASSIKGFGICADLEHVLKSESFSREWYVARVSQEHGILRPIRNWNETTPLKLGSKIAVLPQHACITMGQFPYYFVVNSEGIVNDVWLPFQKW train_WT_idx004220 train +butanoyl-coa N[C@H](CCl)C(=O)O MSDVLSQYKGCSVRDLPTPNFVINEEKFDKNCTTMLNNVEKLSQECGVPIKFRAHVKTHKTAKGTLKQLGHGLPLAKRTTRAILVSTLKEAEELLNYQDRQCSDYIDDITYSLPCCVPEFIPLLSNLSRRVNNFQVFVDNIEHLENLKNFGRPASGKKWSVFIKVDMGTKRAGLAFDSPEFLSLLKKLTSSEIKEVIEPYGFYAHAGHSYSSTSINDTQNLLMEEVKAVNSAAKVLCSVDPQFDPSKLTLSVGATPTSNSLKLDNKSTLVKFITTQLVSTLEIHCGNYCMYDLQQVATGCVQDHELSGFVLGTVLSSYPSRGELLSNTGVMCLTREASSIKGFGICADLEHVLKSESFSREWYVARVSQEHGILRPIRNWNETTPLKLGSKIAVLPQHACITMGQFPYYFVVNSEGIVNDVWLPFQKW train_WT_idx004221 train +pentanoyl-coa C[C@H](O)[C@@H](N)C(=O)O MSDVLSQYKGCSVRDLPTPNFVINEEKFDKNCTTMLNNVEKLSQECGVPIKFRAHVKTHKTAKGTLKQLGHGLPLAKRTTRAILVSTLKEAEELLNYQDRQCSDYIDDITYSLPCCVPEFIPLLSNLSRRVNNFQVFVDNIEHLENLKNFGRPASGKKWSVFIKVDMGTKRAGLAFDSPEFLSLLKKLTSSEIKEVIEPYGFYAHAGHSYSSTSINDTQNLLMEEVKAVNSAAKVLCSVDPQFDPSKLTLSVGATPTSNSLKLDNKSTLVKFITTQLVSTLEIHCGNYCMYDLQQVATGCVQDHELSGFVLGTVLSSYPSRGELLSNTGVMCLTREASSIKGFGICADLEHVLKSESFSREWYVARVSQEHGILRPIRNWNETTPLKLGSKIAVLPQHACITMGQFPYYFVVNSEGIVNDVWLPFQKW train_WT_idx004222 train +fad N[C@H](CO)C(=O)O MQDTLLTLDTPAAVIDLDRMQRNIARMQQRMDAQGVRLRPHVKTSKSVPVAAAQRAAGASGITVSTLKEAEQFFAAGTTDILYAVSMAPHRLPQALQLRRRGCDLKLIVDSVAAAQAIAAFGREQGEAFEVWIEIDTDGHRSGVGADDTPLLLAIGRTLHDGGMRLGGVLTHAGSSYELDTPEALQALAERERAGCVQAAEALRAAGLPCPVVSVGSTPTALAASRLDGVTEVRAGVYVFFDLVMRNIGVCAAEDVALSVLATVIGHQADKGWAIVDAGWMAMSRDRGTARQKQDFGYGQVCDLQGRVMPGFVLTGANQEHGILARADGAAEADIATRFPLGTRLRILPNHACATGAQFPAYQALAADGSVQTWERLHGW train_WT_idx004223 train +pentanoyl-coa C[C@@H](O)[C@H](N)C(=O)O MDGPVAEHAKQEPFHVVTPLLESWALSQVAGMPVFLKCENVQPSGSFKIRGIGHFCQEMAKKGCRHLVCSSGGNAGIAAAYAARKLGIPATIVLPESTSLQVVQRLQGEGAEVQLTGKVWDEANLRAQELAKRDGWENVPPFDHPLIWKGHASLVQELKAVLRTPPGALVLAVGGGGLLAGVVAGLLEVGWQHVPIIAMETHGAHCFNAAITAGKLVTLPDITSVAKSLGAKTVAARALECMQVCKIHSEVVEDTEAVSAVQQLLDDERMLVEPACGAALAAIYSGLLRRLQAEGCLPPSLTSVVVIVCGGNNINSRELQALKTHLGQV train_WT_idx004225 train +hexanoyl-coa N[C@@H](Cc1ccc(O)cc1)C(=O)O MEINGAHKSNGGGVDAMLCGGDIKTKNMVINAEDPLNWGAAAEQMKGSHLDEVKRMVAEFRKPVVNLGGETLTIGQVAAISTIGNSVKVELSETARAGVNASSDWVMESMNKGTDSYGVTTGFGATSHRRTKNGVALQKELIRFLNAGIFGSTKETSHTLPHSATRAAMLVRINTLLQGFSGIRFEILEAITSFLNNNITPSLPLRGTITASGDLVPLSYIAGLLTGRPNSKATGPNGEALTAEEAFKLAGISSGFFDLQPKEGLALVNGTAVGSGMASMVLFETNVLSVLAEILSAVFAEVMSGKPEFTDHLTHRLKHHPGQIEAAAIMEHILDGSSYMKLAQKLHEMDPLQKPKQDRYALRTSPQWLGPQIEVIRYATKSIEREINSVNDNPLIDVSRNKAIHGGNFQGTPIGVSMDNTRLAIAAIGKLMFAQFSELVNDFYNNGLPSNLTASRNPSLDYGFKGAEIAMASYCSELQYLANPVTSHVQSAEQHNQDVNSLGLISSRKTSEAVDILKLMSTTFLVAICQAVDLRHLEENLRQTVKNTVSQVAKKVLTTGVNGELHPSRFCEKDLLKVVDREQVYTYADDPCSATYPLIQKLRQVIVDHALINGESEKNAVTSIFHKIGAFEEELKAVLPKEVEAARAAYDNGTSAIPNRIKECRSYPLYRFVREELGTELLTGEKVTSPGEEFDKVFTAICEGKIIDPMMECLNEWNGAPIPIC train_WT_idx004226 train +phenazine methosulfate N[C@@H](Cc1ccccc1)C(=O)O MLAMSPPKPAVELDRHIDLDQAHAVASGGARIVLAPPARDRCRASEARLGAVIREARHVYGLTTGFGPLANRLISGENVRTLQANLVHHLASGVGPVLDWTTARAMVLARLVSIAQGASGASEGTIARLIDLLNSELAPAVPSRGTVGASGDLTPLAHMVLCLQGRGDFLDRDGTRLDGAEGLRRGRLQPLDLSHRDALALVNGTSAMTGIALVNAHACRHLGNWAVALTALLAECLRGRTEAWAAALSDLRPHPGQKDAAARLRARVDGSARVVRHVIAERRLDAGDIGTEPEAGQDAYSLRCAPQVLGAGFDTLAWHDRVLTIELNAVTDNPVFPPDGSVPALHGGNFMGQHVALTSDALATAVTVLAGLAERQIARLTDERLNRGLPPFLHRGPAGLNSGFMGAQVTATALLAEMRATGPASIHSISTNAANQDVVSLGTIAARLCREKIDRWAEILAILALCLAQAAELRCGSGLDGVSPAGKKLVQALREQFPPLETDRPLGQEIAALATHLLQQSPV train_WT_idx004227 train +3-methylbutanoyl-coa N[C@@H](Cc1ccc(O)cc1)C(=O)O MKITGSNLSIYDVADVCMKRATVELDPSQLERVAVAHERTQAWGEAQHPIYGVNTGFGELVPVMIPRQHKRELQENLIRSHAAGGGEPFADDVVRAIMLARLNCLMKGYSGASVETVKLLAEFINRGIHPVIPQQGSLGASGDLSPLSHIALALIGEGTVSFKGQVRKTGDVLREEGLKPLELGFKGGLTLINGTSAMTGAACVALGRAYHLFRLALLATADFVQCLGGSTGPFEERGHLPKNHSGQVIVAREIRKLLAGSQLTSDHQDLMKEMVARSGVGNDVVDTGVYLQDAYTLRAVPQILGPVLDTLDFARKLIEEELNSTNDNPLIFDVPEQTFHGANFHGQYVAMACDYLNIAVTEIGVLAERQLNRLVDPNINGKLPPFLASAHSGLLCGFEGGQYLATSIASENLDLAAPSSIKSLPSNGSNQDVVSMGTTSARKSLRLCENVGTIVSTLIAACNQAGHILGNERFSPPIRELHGELSRSVPLYQDDSPIFELFQTVRAFVGGDGFRAHLVTHLDLAATTASS train_WT_idx004228 train +3-methylbutanoyl-coa N[C@@H](Cc1ccc(O)cc1)C(=O)O MPHAHPADIDGHHLTPDTVAAIARGQRAAIVPEPVLGKVADARARFEQVAAANVPIYGVSTGFGELVHNWVDIEHGRALQENLLRSHCAGVGPLFSRDEVRAMMVARANALARGYSAVRPAVIEQLLKYLEAGITPAVPQVGSLGASGDLAPLSHVAITLIGEGKVLTEDGGTAPTAEVLRERGITPLALAYKEGLALINGTSAMTGVSCLLLETLRAQVQQAEIIAALALEGLSASADAFMAHGHDIAKPHPGQIRSAANMRALLADSARLSGHGELSAEMKTRAGEAKNTGTGVFIQKAYTLRCIPQVLGAVRDTLDHCATVVERELNSSNDNPLFFEDGELFHGGNFHGQQVAFAMDFLAIAATQLGVVSERRLNRLLSPHLNNNLPAFLAAANEGLSCGFAGAQYPATALIAENRTICSPASIQSVPSNGDNQDVVSMGLIAARNARRILDNNQYILALELLASCQAAELAGAVEQLAPAGRAVFAFVRERVPFLSIDRYMTDDIEAMAALLRQGALVEVVRGAGIELA train_WT_idx004229 train +glutaryl-coa N[C@@H](Cc1ccc(O)cc1)C(=O)O MALTQVETEIVPVSVDGETLTVEAVRRVAEERATVDVPAESIAKAQKSREIFEGIAEQNIPIYGVTTGYGEMIYMQVDKSKEVELQTNLVRSHSAGVGPLFAEDEARAIVAARLNTLAKGHSAVRPIILERLAQYLNEGITPAIPEIGSLGASGDLAPLSHVASTLIGEGYVLRDGRPVETAQVLAERGIEPLELRFKEGLALINGTSGMTGLGSLVVGRALEQAQQAEIVTALLIEAVRGSTSPFLAEGHDIARPHEGQIDTAANMRALMRGSGLTVEHADLRRELQKDKEAGKDVQRSEIYLQKAYSLRAIPQVVGAVRDTLYHARHKLRIELNSANDNPLFFEGKEIFHGANFHGQPIAFAMDFVTIALTQLGVLAERQINRVLNRHLSYGLPEFLVSGDPGLHSGFAGAQYPATALVAENRTIGPASTQSVPSNGDNQDVVSMGLISARNARRVLSNNNKILAVEYLAAAQAVDISGRFDGLSPAAKATYEAVRRLVPTLGVDRYMADDIELVADALSRGEFLRAIARETDIQLR train_WT_idx004230 train +glutaryl-coa N[C@@H](Cc1ccccc1)C(=O)O MNITSLQQNITRSWQIPFTNSSDSIVTVGDRNLTIDEVVNVARHGTQVRLTDNADVIRGVQASCDYINNAVETAQPIYGVTSGFGGMADVVISREQAAELQTNLIWFLKSGAGNKLSLADVRAAMLLRANSHLYGASGIRLELIQRIETFLNAGVTPHVYEFGSIGASGDLVPLSYITGALIGLDPSFTVDFDGKEMDAVTALSRLGLPKLQLQPKEGLAMMNGTSVMTGIAANCVYDAKVLLALTMGVHALAIQGLYGTNQSFHPFIHQCKPHPGQLWTADQMFSLLKDSSLVREELDGKHEYRGKDLIQDRYSLRCLAQFIGPIVDGVSEITKQIEVEMNSVTDNPLIDVENQVSYHGGNFLGQYVGVTMDRLRYYIGLLAKHIDVQIALLVSPEFSNGLPPSLVGNSDRKVNMGLKGLQISGNSIMPLLSFYGNSLADRFPTHAEQFNQNINSQGYISANLTRRSVDIFQNYMAIALMFGVQAVDLRTYKMKGHYDARTCLSPNTVQLYTAVCEVVGKPLTSVRPYIWNDNEQCLDEHIARISADIAGGGLIVQAVEHIFSSLKST train_WT_idx004231 train +glutaryl-coa N[C@@H](Cc1ccccc1)C(=O)O MAGVAQNGHQEMDFCMKVDPLNWEMAADSLKGSHLDEVKKMVAEFRKPVVKLGGETLTVAQVAAIAAKDNVKTVKVELSEGARAGVKASSDWVMDSMGKGTDSYGVTTGFGATSHRRTKNGGALQKELIRFLNAGVFGNGTESCHTLPQSGTRAAMLVRINTLLQGYSGIRFEILEAITKLLNHNVTPCLPLRGTITASGDLVPLSYIAGLLTGRPNSKAVGPNGETLNAEEAFRVAGVNGGFFELQPKEGLALVNGTAVGSGLASMVLFDANVLAVFSEVLSAIFAEVMNGKPEFTDHLTHKLKHHPGQIEAAAIMEHILDGSSYVKAAQKLHETDPLQKPKQDRYALRTSPQWLGPQIEVIRSATKMIEREINSVNDNPLIDVSRNKALHGGNFQGTPIGVSMDNARLALASIGKLMFGQFSELVNDYYNNGLPSNLTAGRNPSLDYGFKGSEIAMASYCSELQFLANPVTNHVQSAEQHNQDVNSLDLISARKTAEAVDILKLMSSTYLVALCQAIDLRHLEENLRNAVKNTVSQVAKRTLTMGTNGELHPSRFCEKDLLRVVDREYVFAYADDACSANYPLMQKLRQVLVDHALQNGENEKNANSSIFQKILAFEDELKAVLPKEVESARAALESGNPAIANRIKECRSYPLYRFVRGELGAELLTGEKVRSPGEECDKVFTAMCNGQIIDSLLECLKEWNGAPLPIC train_WT_idx004232 train +glutaryl-coa N[C@@H](Cc1ccccc1)C(=O)O MASNGHVNGGENFELCKKSADPLNWEMAAESLRGSHLDEVKKMVSEFRKPMVKLGGESLTVAQVAAIAVRDKSANGVKVELSEEARAGVKASSDWVMDSMNKGTDSYGVTTGFGATSHRRTKNGGALQKELIRFLNAGVFGNGTETSHTLPHSATRAAMLVRINTLLQGYSGIRFEILEAITKLINSNITPCLPLRGTITASGDLVPLSYIAGLLTGRPNSKAVGPNGETLNAEEAFRVAGVNGGFFELQPKEGLALVNGTAVGSGMASMVLFDSNILAVMSEVLSAIFAEVMNGKPEFTDHLTHKLKHHPGQIEAAAIMEHILDGSSYVKAAQKLHEMDPLQKPKQDRYALRTSPQWLGPQIEVIRAATKMIEREINSVNDNPLIDVSRNKALHGGNFQGTPIGVSMDNARLALASIGKLMFAQFSELVNDYYNNGLPSNLTASRNPSLDYGFKGAEIAMASYCSELQFLANPVTNHVQSAEQHNQDVNSLGLISARKTAEAVDILKLMSSTYLVALCQAIDLRHLEENLKNAVKNTVSQVAKRTLTMGANGELHPARFCEKELLRIVDREYLFAYADDPCSCNYPLMQKLRQVLVDHAMNNGESEKNVNSSIFQKIGAFEDELKAVLPKEVESARAALESGNPAIPNRITECRSYPLYRFVRKELGTELLTGEKVRSPGEECDKVFTAMCNGQIIDPMLECLKSWNGAPLPIC train_WT_idx004234 train +glutaryl-coa N[C@@H](Cc1ccccc1)C(=O)O MEINGAHKSNGGGVDAMLCGGDIKTKNMVINAEDPLNWGAAAEQMKGSHLDEVKRMVAEFRKPVVNLGGETLTIGQVAAISTIGNSVKVELSETARAGVNASSDWVMESMNKGTDSYGVTTGFGATSHRRTKNGVALQKELIRFLNAGIFGSTKETSHTLPHSATRAAMLVRINTLLQGFSGIRFEILEAITSFLNNNITPSLPLRGTITASGDLVPLSYIAGLLTGRPNSKATGPNGEALTAEEAFKLAGISSGFFDLQPKEGLALVNGTAVGSGMASMVLFETNVLSVLAEILSAVFAEVMSGKPEFTDHLTHRLKHHPGQIEAAAIMEHILDGSSYMKLAQKLHEMDPLQKPKQDRYALRTSPQWLGPQIEVIRYATKSIEREINSVNDNPLIDVSRNKAIHGGNFQGTPIGVSMDNTRLAIAAIGKLMFAQFSELVNDFYNNGLPSNLTASRNPSLDYGFKGAEIAMASYCSELQYLANPVTSHVQSAEQHNQDVNSLGLISSRKTSEAVDILKLMSTTFLVAICQAVDLRHLEENLRQTVKNTVSQVAKKVLTTGVNGELHPSRFCEKDLLKVVDREQVYTYADDPCSATYPLIQKLRQVIVDHALINGESEKNAVTSIFHKIGAFEEELKAVLPKEVEAARAAYDNGTSAIPNRIKECRSYPLYRFVREELGTELLTGEKVTSPGEEFDKVFTAICEGKIIDPMMECLNEWNGAPIPIC train_WT_idx004235 train +glutaryl-coa N[C@@H](Cc1ccccc1)C(=O)O MEFRQPNATALSDPLNWNVAAEALKGSHLEEVKKMVKDYRKGTVQLGGETLTIGQVAAVASGGPTVELSEEARGGVKASSDWVMESMNRDTDTYGITTGFGSSSRRRTDQGAALQKELIRYLNAGIFATGNEDDDRSNTLPRPATRAAMLIRVNTLLQGYSGIRFEILEAITTLLNCKITPLLPLRGTITASGDLVPLSYIAGFLIGRPNSRSVGPSGEILTALEAFKLAGVSSFFELRPKEGLALVNGTAVGSALASTVLYDANILVVFSEVASAMFAEVMQGKPEFTDHLTHKLKHHPGQIEAAAIMEHILDGSSYVKEALHLHKIDPLQKPKQDRYALRTSPQWLGPQIEVIRAATKMIEREINSVNDNPLIDVSRNKAIHGGNFQGTPIGVAMDNTRLALASIGKLMFAQFTELVNDFYNNGLPSNLSGGRNPSLDYGLKGAEVAMASYCSELQFLANPVTNHVESASQHNQDVNSLGLISSRTTAEAVVILKLMSTTYLVALCQAFDLRHLEEILKKAVNEVVSHTAKSVLAIEPFRKHDDILGVVNREYVFSYVDDPSSLTNPLMQKLRHVLFDKALAEPEGETDTVFRKIGAFEAELKFLLPKEVERVRTEYENGTFNVANRIKKCRSYPLYRFVRNELETRLLTGEDVRSPGEDFDKVFRAISQGKLIDPLFECLKEWNGAPISIC train_WT_idx004236 train +butanoyl-coa N[C@@H](Cc1ccccc1)C(=O)O MECENGQVASNGNGLCMATPRADPLNWGKAAEELMGSHLEEVKRMVAEYRQPVVKIEGASLRIAQVAAVAAGAGEAKVQLDDSARGRVKESSDWVMNSMMNGTDSYGVTTGFGATSHRRTKEGGALQRELIRFLNAGAFGTGSDGHVLAAEATRAAMLVRINTLLQGYSGIRFEILEAIAKLLNANVTPCLPLRGTITASGDLVPLSYIAGLVTGRENSVAVAPDGRKVNAAEAFKIAGIQGGFFELQPKEGLAMVNGTAVGSGLASTVLFEANILAILAEVLSAVFCEVMNGKPEYTDHLTHKLKHHPGQIEAAAIMEHILEGSSYMKLAKKLGELDPLMKPKQDRYALRTSPQWLGPQIEVIRAATKSIEREINSVNDNPLIDVSRGKALHGGNFQGTPIGVSMDNTRLAIAAVGKLMFAQFSELVNDFYNNGLPSNLSGGRNPSLDYGFKGAEIAMASYCSELQFLGNPVTNHVQSAEQHNQDVNSLGLISSRKTAEAIDILKIMSSTFLVALCQAIDLRHIEENVKSAVKSCVMTVAKKTLSTNSTGDLHVARFCEKDLLKEIDREAVFAYADDPCSPNYPLMKKMRNVLVERALANGMAEFNAETSVFAKVAQFEEELRATLPRAVEAARAAVENGTAATPNRITECRSYPLYRFVREELGTAYLTGEKTRSPGEELNKVLLAINQGKHIDPLLECLKEWNGEPLPIN train_WT_idx004237 train +octanoyl-coa N[C@@H](Cc1ccccc1)C(=O)O MAGNGAIVESDPLNWGAAAAELAGSHLDEVKRMVAQARQPVVKIEGSTLRVGQVAAVASAKDASGVAVELDEEARPRVKASSEWILDCIAHGGDIYGVTTGFGGTSHRRTKDGPALQVELLRHLNAGIFGTGSDGHTLPSEVTRAAMLVRINTLLQGYSGIRFEILEAITKLLNTGVSPCLPLRGTITASGDLVPLSYIAGLITGRPNAQAVTVDGRKVDAAEAFKIAGIEGGFFKLNPKEGLAIVNGTSVGSALAATVMYDANVLAVLSEVLSAVFCEVMNGKPEYTDHLTHKLKHHPGSIEAAAIMEHILDGSSFMKQAKKVNELDPLLKPKQDRYALRTSPQWLGPQIEVIRAATKSIEREVNSVNDNPVIDVHRGKALHGGNFQGTPIGVSMDNARLAIANIGKLMFAQFSELVNEFYNNGLTSNLAGSRNPSLDYGFKGTEIAMASYCSELQYLGNPITNHVQSADEHNQDVNSLGLVSARKTAEAIDILKLMSSTYIVALCQAVDLRHLEENIKASVKNTVTQVAKKVLTMNPSGELSSARFSEKELISAIDREAVFTYAEDAASASLPLMQKLRAVLVDHALSSGERGAGALRVLQDHQVRGGAPRGAAPGGGGRPRGVAEGTAPVANRIADSRSFPLYRFVREELGCVFLTGERLKSPGEECNKVFVGISQGKLVDPMLECLKEWDGKPLPINIK train_WT_idx004238 train +ferricenium hexafluorophosphate N[C@@H](Cc1ccc(O)cc1)C(=O)O MAGNGAIVESDPLNWGAAAAELAGSHLDEVKRMVAQARQPVVKIEGSTLRVGQVAAVASAKDASGVAVELDEEARPRVKASSEWILDCIAHGGDIYGVTTGFGGTSHRRTKDGPALQVELLRHLNAGIFGTGSDGHTLPSEVTRAAMLVRINTLLQGYSGIRFEILEAITKLLNTGVSPCLPLRGTITASGDLVPLSYIAGLITGRPNAQAVTVDGRKVDAAEAFKIAGIEGGFFKLNPKEGLAIVNGTSVGSALAATVMYDANVLAVLSEVLSAVFCEVMNGKPEYTDHLTHKLKHHPGSIEAAAIMEHILDGSSFMKQAKKVNELDPLLKPKQDRYALRTSPQWLGPQIEVIRAATKSIEREVNSVNDNPVIDVHRGKALHGGNFQGTPIGVSMDNARLAIANIGKLMFAQFSELVNEFYNNGLTSNLAGSRNPSLDYGFKGTEIAMASYCSELQYLGNPITNHVQSADEHNQDVNSLGLVSARKTAEAIDILKLMSSTYIVALCQAVDLRHLEENIKASVKNTVTQVAKKVLTMNPSGELSSARFSEKELISAIDREAVFTYAEDAASASLPLMQKLRAVLVDHALSSGERGAGALRVLQDHQVRGGAPRGAAPGGGGRPRGVAEGTAPVANRIADSRSFPLYRFVREELGCVFLTGERLKSPGEECNKVFVGISQGKLVDPMLECLKEWDGKPLPINIK train_WT_idx004239 train +ferricenium hexafluorophosphate N[C@@H](C(=O)[O-])[C@@H](O)C(=O)O MQDTLLTLDTPAAVIDLDRMQRNIARMQQRMDAQGVRLRPHVKTSKSVPVAAAQRAAGASGITVSTLKEAEQFFAAGTTDILYAVSMAPHRLPQALQLRRRGCDLKLIVDSVAAAQAIAAFGREQGEAFEVWIEIDTDGHRSGVGADDTPLLLAIGRTLHDGGMRLGGVLTHAGSSYELDTPEALQALAERERAGCVQAAEALRAAGLPCPVVSVGSTPTALAASRLDGVTEVRAGVYVFFDLVMRNIGVCAAEDVALSVLATVIGHQADKGWAIVDAGWMAMSRDRGTARQKQDFGYGQVCDLQGRVMPGFVLTGANQEHGILARADGAAEADIATRFPLGTRLRILPNHACATGAQFPAYQALAADGSVQTWERLHGW train_WT_idx004240 train +o2 N=C(NCCC[C@H](N)C(=O)O)N[C@@H](CC(=O)O)C(=O)O MASEGDKLMGGRFVGSTDPIMQMLSTSISTEQRLSEVDIQASIAYAKALEKAGILTKTELEKILSGLEKISEELSKGVIVVTQSDEDIQTANERRLKELIGDIAGKLHTGRSRNEQVVTDLKLFMKNSLSIISTHLLQLIKTLVERAAIEIDVILPGYTHLQKAQPIRWSQFLLSHAVALTRDSERLGEVKKRINVLPLGSGALAGNPLDIDREMLRSELEFASISLNSMDAISERDFVVEFLSVATLLLIHLSKMAEDLIIYSTSEFGFLTLSDAFSTGSSLMPQKKNPDSLELIRSKAGRVFGRLASILMVLKGLPSTYNKDLQEDKEAVIDVVDTLTAVLQVATGVISTLQISKENMEKALTPEMLATDLALYLVRKGMPFRQAHTASGKAVHLAETKGIAINNLTLEDLKSISPLFSSDVSQVFNFVNSVEQYTALGGTAKSSVTTQIEQLRELMKKQKEQA train_WT_idx004242 train +octanoyl-coa O=C(O)C[C@H](Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)C(=O)O MIERYSRPEMSAIWTDENRFQAWLEVEILACEAWAELGVIPKEDVKVMRENASFDINRILEIEKDTRHDVVAFTRAVSESLGEERKWVHYGLTSTDVVDTALSYLLKQANDILLKDLERFVDIIKEKAKEHKYTVMMGRTHGVHAEPTTFGLKLALWHEEMKRNLERFKQAKAGIEVGKISGAVGTYANIDPFVEQYVCEKLGLKAAPISTQTLQRDRHADYMATLALIATSIEKFAVEIRGLQKSETREVEEFFAKGQKGSSAMPHKRNPIGSENMTGMARVIRGYMMTAYENVPLWHERDISHSSAERIILPDATIALNYMLNRFSNIVKNLTVFPENMKRNMDRTLGLIYSQRVLLALIDTGLTREEAYDTVQPKAMEAWEKQVPFRELVEAEEKITSRLSPEKIADCFDYNYHLKNVDLIFERLGLA train_WT_idx004243 train +octanoyl-coa N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MVMWVFGYGSLVWNPGFHYDEKVLGFIKGYKRVFDLACIDHRGTPEHPARTCTLEKAEEAICWGTAFCVRGGPEKERLAMEYLERRECEYDLKTSVDFYKEDDPLKPAVTGVIVFTSTPDKVSNKYYLGPAPLEDMARQIATANGPCGNNRDYLFLLEKAMHDIGHEEDYVIELANEVRKVLAESSTKKVTPVKESRASRVANKSKNNVPTAHQILPHHPEAVATTI train_WT_idx004244 train +octanoyl-coa O=CC(O)COP(=O)(O)O MLTIGVLGLQGAVREHIHAIEACGAAGLVVKRPEQLNEVDGLILPGGESTTMRRLIDTYQFMEPLREFAAQGKPMFGTCAGLIILAKEIAGSDNPHLGLLNVVVERNSFGRQVDSFEADLTIKGLDEPFTGVFIRAPHILEAGENVEVLSEHNGRIVAAKQGQFLGCSFHPELTEDHRVTQLFVEMVEEYKQKALV train_WT_idx004245 train +octanoyl-coa O=CC(O)COP(=O)(O)O MAQTGTERVKRGMAEMQKGGVIMDVINAEQAKIAEEAGAVAVMALERVPADIRAAGGVARMADPTIVEEVMNAVSIPVMAKARIGHIVEARVLEAMGVDYIDESEVLTPADEEFHLNKNEYTVPFVCGCRDLGEATRRIAEGASMLRTKGEPGTGNIVEAVRHMRKVNAQVRKVVAMSEDELMTEAKNLGAPYELLLQIKKDGKLPVVNFAAGGVATPADAALMMQLGADGVFVGSGIFKSDNPAKFAKAIVEATTHFTDYKLIAELSKELGTAMKGIEISNLLPEQRMQERGW train_WT_idx004246 train +octanoyl-coa N[C@@H](CC=O)C(=O)O MFTGSIVAIVTPMDEKGNVCRASLKKLIDYHVASGTSAIVSVGTTGESATLNHDEHADVVMMTLELADGRIPVIAGTGANATAEAISLTQRFNDSGIVGCLTVTPYYNRPSQEGLYQHFKAIAEHTDLPQILYNVPSRTGCDLLPETVGRLAKVKNIIGIKEATGNLTRVNQIKELVSDDFVLLSGDDASALDFMQLGGHGVISVTANVAARDMAQMCKLAAEGHFAEARVINQRLMPLHNKLFVEPNPIPVKWACKELGLVATDTLRLPMTPITDSGRETVRAALKHAGLL train_WT_idx004247 train +pentanoyl-coa N[C@@H](CC=O)C(=O)O MFTGSIVAIVTPMDEKGNVCRASLKKLIDYHVASGTSAIVSVGTTGESATLNHDEHADVVMMTLDLADGRIPVIAGTGANATAEAISLTQRFNDSGIVGCLTVTPYYNRPSQEGLYQHFKAIAEHTDLPQILYNVPSRTGCDLLPETVGRLAKVKNIIGIKEATGNLTRVNQIKELVSDDFVLLSGDDASALDFMQLGGHGVISVTANVAARDMAQMCKLAAEGHFAEARVINQRLMPLHNKLFVEPNPIPVKWACKELGLVATDTLRLPMTPITDSGRETVRAALKHAGLL train_WT_idx004248 train +hexanoyl-coa CC(=O)C(=O)[O-] MFTGSIVAIVTPMDEKGNVCRASLKKLIDYHVASGTSAIVSVGTTGESATLNHDEHADVVMMTLDLADGRIPVIAGTGANATAEAISLTQRFNDSGIVGCLTVTPYYNRPSQEGLYQHFKAIAEHTDLPQILYNVPSRTGCDLLPETVGRLAKVKNIIGIKEATGNLTRVNQIKELVSDDFVLLSGDDASALDFMQLGGHGVISVTANVAARDMAQMCKLAAEGHFAEARVINQRLMPLHNKLFVEPNPIPVKWACKELGLVATDTLRLPMTPITDSGRETVRAALKHAGLL train_WT_idx004249 train +fad N[C@@H](CCSC[C@H](N)C(=O)O)C(=O)O MQEKDASSQGFLPHFQHFATQAIHVGQDPEQWTSRAVVPPISLSTTFKQGAPGQHSGFEYSRSGNPTRNCLEKAVAALDGAKYCLAFASGLAATVTITHLLKAGDQIICMDDVYGGTNRYFRQVASEFGLKISFVDCSKIKLLEAAITPETKLVWIETPTNPTQKVIDIEGCAHIVHKHGDIILVVDNTFMSPYFQRPLALGADISMYSATKYMNGHSDVVMGLVSVNCESLHNRLRFLQNSLGAVPSPIDCYLCNRGLKTLHVRMEKHFKNGMAVAQFLESNPWVEKVIYPGLPSHPQHELVKRQCTGCTGMVTFYIKGTLQHAEIFLKNLKLFTLAESLGGFESLAELPAIMTHASVLKNDRDVLGISDTLIRLSVGLEDEEDLLEDLDQALKAAHPPSGSHS train_WT_idx004250 train +phenazine methosulfate Cc1ncc(COP(=O)(O)O)c(C=O)c1O MQEKDASSQGFLPHFQHFATQAIHVGQDPEQWTSRAVVPPISLSTTFKQGAPGQHSGFEYSRSGNPTRNCLEKAVAALDGAKYCLAFASGLAATVTITHLLKAGDQIICMDDVYGGTNRYFRQVASEFGLKISFVDCSKIKLLEAAITPETKLVWIETPTNPTQKVIDIEGCAHIVHKHGDIILVVDNTFMSPYFQRPLALGADISMYSATKYMNGHSDVVMGLVSVNCESLHNRLRFLQNSLGAVPSPIDCYLCNRGLKTLHVRMEKHFKNGMAVAQFLESNPWVEKVIYPGLPSHPQHELVKRQCTGCTGMVTFYIKGTLQHAEIFLKNLKLFTLAESLGGFESLAELPAIMTHASVLKNDRDVLGISDTLIRLSVGLEDEEDLLEDLDQALKAAHPPSGSHS train_WT_idx004251 train +phenazine methosulfate N[C@@H](CS)C(=O)O MQEKDASSQGFLPHFQHFATQAIHVGQDPEQWTSRAVVPPISLSTTFKQGAPGQHSGFEYSRSGNPTRNCLEKAVAALDGAKYCLAFASGLAATVTITHLLKAGDQIICMDDVYGGTNRYFRQVASEFGLKISFVDCSKIKLLEAAITPETKLVWIETPTNPTQKVIDIEGCAHIVHKHGDIILVVDNTFMSPYFQRPLALGADISMYSATKYMNGHSDVVMGLVSVNCESLHNRLRFLQNSLGAVPSPIDCYLCNRGLKTLHVRMEKHFKNGMAVAQFLESNPWVEKVIYPGLPSHPQHELVKRQCTGCTGMVTFYIKGTLQHAEIFLKNLKLFTLAESLGGFESLAELPAIMTHASVLKNDRDVLGISDTLIRLSVGLEDEEDLLEDLDQALKAAHPPSGSHS train_WT_idx004252 train +decanoyl-coa N[C@@H](CCS)C(=O)O MQEKDASSQGFLPHFQHFATQAIHVGQDPEQWTSRAVVPPISLSTTFKQGAPGQHSGFEYSRSGNPTRNCLEKAVAALDGAKYCLAFASGLAATVTITHLLKAGDQIICMDDVYGGTNRYFRQVASEFGLKISFVDCSKIKLLEAAITPETKLVWIETPTNPTQKVIDIEGCAHIVHKHGDIILVVDNTFMSPYFQRPLALGADISMYSATKYMNGHSDVVMGLVSVNCESLHNRLRFLQNSLGAVPSPIDCYLCNRGLKTLHVRMEKHFKNGMAVAQFLESNPWVEKVIYPGLPSHPQHELVKRQCTGCTGMVTFYIKGTLQHAEIFLKNLKLFTLAESLGGFESLAELPAIMTHASVLKNDRDVLGISDTLIRLSVGLEDEEDLLEDLDQALKAAHPPSGSHS train_WT_idx004253 train +fad N[C@@H](CCSC[C@H](N)C(=O)O)C(=O)O MNTDDILFSYGEEDIPLKALSFPIFETTNFYFDSFDEMSKALRNGDYEFVYKRGSNPTTRLVEKKLAALEECEDARLVASGMSAISLSILHFLSSGDHVVCVDEAYSWAKKFFNYLSKKFDIEVSYVPPDAERIVEAITKKTKLIYLESPTSMRMKVIDIRKVTEAAGELKIKTVIDNTWASPIFQKPKLLGVDVVVHSATKYISGHGDVMAGVIAGDVEDMKNIFVDEYKNIGPVLSPIEAWLILRGLRTLELRMKKHYENALVVSDFLMDHPKVLEVNYPMNPRSPQYELASSQMSGGSGLMSFRLKTDSAEKVKEFVESLRVFRMAVSWGSHENLVVPRVAYGDCPKKDVNLIRIHVGLGDPEKLVEDLDQALKKI train_WT_idx004254 train +decanoyl-coa NCCO/C=C/[C@H](N)C(=O)O MGLPGKNKGAVLSKIATNNQHGENSEYFDGWKAYDKDPFHLSRNPHGIIQMGLAENQLCLDLIKDWVKENPEASICTLEGIHQFSDIANFQDYHGLKKFRQAIAHFMGKARGGRVTFDPERVVMSGGATGANETIMFCLADPGDVFLIPSPYYAAFDRDLRWRTGVEIIPVPCSSSDNFKLTVDAAEWAYKKAQESNKKVKGLILTNPSNPLGTMLDKDTLTNLVRFVTRKNIHLVVDEIYAATVFAGGDFVSVAEVVNDVDISEVNVDLIHIVYSLSKDMGLPGFRVGIVYSFNDSVVSCARKMSSFGLVSSQTQLMLASMLSDDQFVDNFLMESSRRLGIRHKVFTTGIKKADIACLTSNAGLFAWMDLRHLLRDRNSFESEIELWHIIIDRVKLNVSPGSSFRCTEPGWFRICFANMDDDTLHVALGRIQDFVSKNKNKIVEKASENDQVIQNKSAKKLKWTQTNLRLSFRRLYEDGLSSPGIMSPHSPLLRA train_WT_idx004255 train +lauroyl-coa Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H](N)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O MVAFATEKKQDLNLLSKIASGDGHGENSSYFDGWKAYEENPFHPIDRPDGVIQMGLAENQLCGDLMRKWVLKHPEASICTSEGVNQFSDIAIFQDYHGLPEFRQAVAKFMEKTRNNKVKFDPDRIVMSGGATGAHETVAFCLANPGDGFLVPTPYYPGFDRDLRWRTGVNLVPVTCHSSNGFKITVEALEAAYENARKSNIPVKGLLVTNPSNPLGTTLDRECLKSLVNFTNDKGIHLIADEIYAATTFGQSEFISVAEVIEEIEDCNRDLIHIVYSLSKDMGLPGLRVGIVYSYNDRVVQIARKMSSFGLVSSQTQHLIAKMLSDEEFVDEFIRESKLRLAARHAEITTGLDGLGIGWLKAKAGLFLWMDLRNLLKTATFDSETELWRVIVHQVKLNVSPGGSFHCHEPGWFRVCFANMDHKTMETALERIRVFTSQLEEETKPMAATTMMAKKKKKCWQSNLRLSFSDTRRFDDGFFSPHSPVPPSPLVRAQT train_WT_idx004258 train +myristoyl-coa C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MGLPLMMERSSNNNNVELSRVAVSDTHGEDSPYFAGWKAYDENPYDESHNPSGVIQMGLAENQVSFDLLETYLEKKNPEGSMWGSKGAPGFRENALFQDYHGLKTFRQAMASFMEQIRGGKARFDPDRIVLTAGATAANELLTFILADPNDALLVPTPYYPGFDRDLRWRTGVKIVPIHCDSSNHFQITPEALESAYQTARDANIRVRGVLITNPSNPLGATVQKKVLEDLLDFCVRKNIHLVSDEIYSGSVFHASEFTSVAEIVENIDDVSVKERVHIVYSLSKDLGLPGFRVGTIYSYNDNVVRTARRMSSFTLVSSQTQHMLASMLSDEEFTEKYIRINRERLRRRYDTIVEGLKKAGIECLKGNAGLFCWMNLGFLLEKKTKDGELQLWDVILKELNLNISPGSSCHCSEVGWFRVCFANMSENTLEIALKRIHEFMDRRRRF train_WT_idx004259 train +phenazine methosulfate Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H](N)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O MKQLSRKVTSNAHGQDSSYFLGWEEYEKNPYDEIKNPNGIIQMGLAENQLCFDLIETWLAKNPDAAGLKKDGQSIFKELALFQDYHGLPEFKKALAEFMEEIRGNRVTFDPSKIVLAAGSTSANETLMFCLAEPGDAFLLPTPYYPGFDRDLKWRTGAEIVPIHCSSSNGFQITESALQQAYQQAQKLDLKVKGVLVTNPSNPLGTMLTRRELNLLVDFITSKNIHLISDEIYSGTVFGFEQFVSVMDVLKDKNLENSEVSKRVHIVYSLSKDLGLPGFRVGAIYSNDEMVVSAATKMSSFGLVSSQTQYLLSALLSDKKFTSTYLDENQKRLKIRQKKLVSGLEAAGITCLKSNAGLFCWVDMRHLLDTNTFEAELELWKKIVYDVKLNISPGSSCHCTEPGWFRVCFANMSEDTLDLAMKRLKEYVESTDSRRVISKSSHDRIKSLRKRTVSNWVFRVSWTDRVPDER train_WT_idx004260 train +lauroyl-coa N[C@@H](C[SeH])C(=O)O MDAARNGALGSVESLPDRKVYMDYNATTPLEPEVIQAVTEAMKEAWGNPSSSYVSGRKAKDIINAARASLAKMIGGKPQDIIFTSGGTESNNLVIHSMVRCFHEQQTLKGNMVDQHSPEEGTRPHFITCTVEHDSIRLPLEHLVENQMAEVTFVPVSKVNGQAEVEDILAAVRPTTCLVTIMLANNETGVIMPVSEISRRIKALNQIRAASGLPRVLVHTDAAQALGKRRVDVEDLGVDFLTIVGHKFYGPRIGALYVRGVGKLTPLYPMLFGGGQERNFRPGTENTPMIAGLGKAADLVSENCETYEAHMRDIRDYLEERLEAEFGKRIHLNSRFPGVERLPNTCNFSIQGSQLQGYTVLAQCRTLLASVGASCHSNHEDRPSPVLLSCGIPVDVARNAVRLSVGRGTTRADVDLIVQDLKQAVAQLEGRL train_WT_idx004262 train +lauroyl-coa N[C@@H](CCSC[C@H]1OC(O)[C@H](O)[C@@H]1O)C(=O)O MPSVESFELDHNAVVAPYVRHCGVHKVGTDGVVNKFDIRFCQPNKQAMKPDTIHTLEHLLAFTIRSHAEKYDHFDIIDISPMGCQTGYYLVVSGEPTSAEIVDLLEDTMKEAVEITEIPAANEKQCGQAKLHDLEGAKRLMRFWLSQDKEELLKVFG train_WT_idx004263 train +palmitoyl-coa N[C@@H](CSSC[C@H](N)C(=O)O)C(=O)O MADPVNLIPDRHQFPGLANKTYFNFGGQGILPTVALEAITAMYGYLQENGPFSIAANQHIQQLIAQLRQALAETFNVDPNTITITDNVTTGCDIVLWGLDWHQGDEILLTDCEHPGIIAIVQAIAARFGITYRFFPVAATLNQGDAAAVLANHLGPKTRLVILSHLLWNTGQVLPLAEIMAVCRRHQGNYPVRVLVDGAQSAGSLPLDFSRLEVDYYAFTGHKWFAGPAGVGGLYIHGDCLGEINPTYVGWRSITYGAKGEPTGWAEGGKRFEVATSAYPQYAGLLAALQLHQRQGTAEERYQAICQRSEFLWRGLNQLPHVHCLATSAPQAGLVSFTVDSPLGHRAIVQKLEEQRIYLRTIADPDCIRACCHYITDEEEINHLLARLADFGP train_WT_idx004265 train +o2 N[C@H](CSSC[C@H](N)C(=O)O)C(=O)O MADPVNLIPDRHQFPGLANKTYFNFGGQGILPTVALEAITAMYGYLQENGPFSIAANQHIQQLIAQLRQALAETFNVDPNTITITDNVTTGCDIVLWGLDWHQGDEILLTDCEHPGIIAIVQAIAARFGITYRFFPVAATLNQGDAAAVLANHLGPKTRLVILSHLLWNTGQVLPLAEIMAVCRRHQGNYPVRVLVDGAQSAGSLPLDFSRLEVDYYAFTGHKWFAGPAGVGGLYIHGDCLGEINPTYVGWRSITYGAKGEPTGWAEGGKRFEVATSAYPQYAGLLAALQLHQRQGTAEERYQAICQRSEFLWRGLNQLPHVHCLATSAPQAGLVSFTVDSPLGHRAIVQKLEEQRIYLRTIADPDCIRACCHYITDEEEINHLLARLADFGP train_WT_idx004266 train +l-dihydroorotate N[C@@H](CCSC[C@H](N)C(=O)O)C(=O)O MADPVNLIPDRHQFPGLANKTYFNFGGQGILPTVALEAITAMYGYLQENGPFSIAANQHIQQLIAQLRQALAETFNVDPNTITITDNVTTGCDIVLWGLDWHQGDEILLTDCEHPGIIAIVQAIAARFGITYRFFPVAATLNQGDAAAVLANHLGPKTRLVILSHLLWNTGQVLPLAEIMAVCRRHQGNYPVRVLVDGAQSAGSLPLDFSRLEVDYYAFTGHKWFAGPAGVGGLYIHGDCLGEINPTYVGWRSITYGAKGEPTGWAEGGKRFEVATSAYPQYAGLLAALQLHQRQGTAEERYQAICQRSEFLWRGLNQLPHVHCLATSAPQAGLVSFTVDSPLGHRAIVQKLEEQRIYLRTIADPDCIRACCHYITDEEEINHLLARLADFGP train_WT_idx004268 train +l-dihydroorotate CCSC[C@H](N)C(=O)O MADPVNLIPDRHQFPGLANKTYFNFGGQGILPTVALEAITAMYGYLQENGPFSIAANQHIQQLIAQLRQALAETFNVDPNTITITDNVTTGCDIVLWGLDWHQGDEILLTDCEHPGIIAIVQAIAARFGITYRFFPVAATLNQGDAAAVLANHLGPKTRLVILSHLLWNTGQVLPLAEIMAVCRRHQGNYPVRVLVDGAQSAGSLPLDFSRLEVDYYAFTGHKWFAGPAGVGGLYIHGDCLGEINPTYVGWRSITYGAKGEPTGWAEGGKRFEVATSAYPQYAGLLAALQLHQRQGTAEERYQAICQRSEFLWRGLNQLPHVHCLATSAPQAGLVSFTVDSPLGHRAIVQKLEEQRIYLRTIADPDCIRACCHYITDEEEINHLLARLADFGP train_WT_idx004269 train +nad+ CC(=O)C=O MAEPQPASSGLTDEAALSCCSDPDPSTKDFLLQQTMLRIKDPKKSLDFYTRVLGLTLLQKLDFPSMKFSLYFLAYEDKNDIPKDKTERTAWAFSRKATLELTHNWGTEDDETQSYHNGNSDPRGFGHIGIAVPDVYEACKRFEELGVKFVKKPDDGKMKGLAFVQDPDGYWIEILNPNKMATII train_WT_idx004272 train +nadh O=CC(=O)c1ccccc1 MAEPQPASSGLTDEAALSCCSDPDPSTKDFLLQQTMLRIKDPKKSLDFYTRVLGLTLLQKLDFPSMKFSLYFLAYEDKNDIPKDKTERTAWAFSRKATLELTHNWGTEDDETQSYHNGNSDPRGFGHIGIAVPDVYEACKRFEELGVKFVKKPDDGKMKGLAFVQDPDGYWIEILNPNKMATII train_WT_idx004273 train +l-glutamate CC(=O)C=O MKSTALLWFPVVRNSKGVAVWQESNRIKFPKGKSERRFAFHKSPAVYALIFTLYIFYARIRTDRDKNYKPIWARLSANQEEAATLPDRSQLTKYFFFNILVHKSVQIKTLVKEPPPETNDFYFQQTMLRIKDPRKTLPFYCNVLGMRLLKQMDYPDGKFSLYFVGYKPASEIPNDPIEQKRYALSTLATIELTHNWGTENDPNFNYHNGNKEPRGFGHIGIAVKDVYAACKRFEELGVQFVKKPDDGRMKGLAFIQDPDGYWIEIFNPHTV train_WT_idx004275 train +l-glutamate CC(=O)C=O MASTTDMSTYKLNHTMIRVKDLDKSLKFYTEVFGMKLIDQWVFEENEFSLSFLAFDGPGALNHGVERSKREGILELTYNFGTEKKEGPVYINGNTEPKRGFGHICFTVDNIESACAYLESKGVSFKKKLSDGKMKHIAFALDPDNYWIELVSQSETKPKANISNFRFNHTMVRVKDPEPSIAFYEKLGMKVIDKADHPNGKFTNYFLAYPSDLPRHDREGLLELTHNWGTEKESGPVYHNGNDGDEKGYGHVCISVDNINAACSKFEAEGLPFKKKLTDGRMKDIAFLLDPDNYWVEVIEQK train_WT_idx004277 train +nad+ N[C@@H](CS)C(=O)O MASVSRRLLRRETIPCFSHTVRKLFSTVGSPSFAQRLRDLPKDFPSTNAKRDASLLIGKTPLVFLNKVTEGCEAYVAAKQEHFQPTCSIKDRPAIAMIADAEKKKLIIPGKTTLIEPTSGNMGISLAFMAAMKGYRIIMTMPSYTSLERRVTMRSFGAELVLTDPAKGMGGTVKKAYDLLDSTPDAFMCQQFANPANTQIHFDTTGPEIWEDTLGNVDIFVMGIGSGGTVSGVGRYLKSKNPNVKIYGVEPAESNILNGGKPGPHAITGNGVGFKPEILDMDVMESVLEVSSEDAIKMARELALKEGLMVGISSGANTVAAIRLAKMPENKGKLIVTIHASFGERYLSSVLFDELRKEAEEMKPVSVD train_WT_idx004278 train +phenylpyruvate N=c1ccn([C@@H]2O[C@H](CO)[C@H]3OP(=O)(O)O[C@H]32)c([O-])n1 MALKSLVLLSLLVLVLLLVRVQPSLGKETAAAKFERQHMDSSTSAASSSNYCNQMMKSRNLTKDRCKPVNTFVHESLADVQAVCSQKNVACKNGQTNCYQSYSTMSITDCRETGSSKYPNCAYKTTQANKHIIVACEGNPYVPVHFDASV train_WT_idx004282 train +l-leucine C[C@H](N)C(=O)O MTETPAAPTAPLRARAEIDLGALRANVRTLRARVGDAAVMAVVKADGYGHGALRCARAAVEAGATWIGAALPEEALALRAAGLTQRVLCWLWVPGGPWRQAVEADIDVSLSGMWALREVTEAARAAGRTARVQLKADTGLGRNGCQPGADWEELVAAAVRAEAEGLVRVTGLWSHFACADEPGHPSIAAQLTRFREMVAYAEARGVRPEVRHIANSPATLTLPETYFDLVRPGIAMYGLSPSPEVGTPADFGLRPVMRLSASLALVKRVPGGHGVSYGHHYVTPGDTTLGLVPLGYGDGIPRHASGAGPVLIDGKWRTVAGRVAMDQFVVDLGGDEPPVGAEAVLFGPGDRGEPTAEDWATACGTIGYEIVTRIGTRVPRVYVHEVEGSDAVDGIDAVNGDARG train_WT_idx004283 train +nadh N[C@@H](CO)C(=O)O MTETPAAPTAPLRARAEIDLGALRANVRTLRARVGDAAVMAVVKADGYGHGALRCARAAVEAGATWIGAALPEEALALRAAGLTQRVLCWLWVPGGPWRQAVEADIDVSLSGMWALREVTEAARAAGRTARVQLKADTGLGRNGCQPGADWEELVAAAVRAEAEGLVRVTGLWSHFACADEPGHPSIAAQLTRFREMVAYAEARGVRPEVRHIANSPATLTLPETYFDLVRPGIAMYGLSPSPEVGTPADFGLRPVMRLSASLALVKRVPGGHGVSYGHHYVTPGDTTLGLVPLGYGDGIPRHASGAGPVLIDGKWRTVAGRVAMDQFVVDLGGDEPPVGAEAVLFGPGDRGEPTAEDWATACGTIGYEIVTRIGTRVPRVYVHEVEGSDAVDGIDAVNGDARG train_WT_idx004284 train +nadh C[C@H](N)C(=O)O MNDFHRDTWAEVDLDAIYDNVENLRRLLPDDTHIMAVVKANAYGHGDVQVARTALEAGASRLAVAFLDEALALREKGIEAPILVLGASRPADAALAAQQRIALTVFRSDWLEEASALYSGPFPIHFHLKMDTGMGRLGVKDEEETKRIVALIERHPHFVLEGLYTHFATADEVNTDYFSYQYTRFLHMLEWLPSRPPLVHCANSAASLRFPDRTFNMVRFGIAMYGLAPSPGIKPLLPYPLKEAFSLHSRLVHVKKLQPGEKVSYGATYTAQTEEWIGTIPIGYADGWLRRLQHFHVLVDGQKAPIVGRICMDQCMIRLPGPLPVGTKVTLIGRQGDEVISIDDVARHLETINYEVPCTISYRVPRIFFRHKRIMEVRNAIGRGESSA train_WT_idx004285 train +nadh C[C@H](N)C(=O)O MQAATVVINRRALRHNLQRLRELAPASKMVAVVKANAYGHGLLETARTLPDADAFGVARLEEALRLRAGGITKPVLLLEGFFDARDLPTISAQHFHTAVHNEEQLAALEEASLDEPVTVWMKLDTGMHRLGVRPEQAEAFYHRLTQCKNVRQPVNIVSHFARADEPKCGATEKQLAIFNTFCEGKPGQRSIAASGGILLWPQSHFDWVRPGIILYGVSPLEDRSTGADFGCQPVMSLTSSLIAVREHKAGEPVGYGGTWVSERDTRLGVVAMGYGDGYPRAAPSGTPVLVNGREVPIVGRVAMDMICVDLGPQAQDKAGDPVILWGEGLPVERIAEMTKVSAYELITRLTSRVAMKYVD train_WT_idx004286 train +nadh Cc1ncc(COP(=O)(O)O)c(C=O)c1O MVYPRLLINLKEIEENARKVVEMASRRGIEIVGVTKVTLGDPRFAETLRKAGIGILGESRIRNVLRMKKAGIEGPFMLLRLPMMSELVEDVKHFDYIMVSDPDVAKKVDELSREMKRNVKIIYMIDVGDLREGVWFEKAVEEIAQCRGANIVGIGTNFGCYGGIIPTREKFEILLDIKEKLEKNHGFNIEIVSGGNTPALYALENGEIPEGINQLRIGEAIVLGRDITNNRVIDWLSQNTFLIEAEVIEVKEKPSVPLGKRGLDVFGRKVDFVDRGIRKRAICALGEQDIDSRGLIPVDKGVEVLHASSDHIVLDVTDFGDVKVGDVFRFRMTYSCLLKAMTSPFVEKVYEPSI train_WT_idx004287 train +l-isoleucine C[C@H](N)C(=O)O MVRASTIIFKSMQDIRKMQDKSKKDPTGGHFDYGRQGTSTTHVLSQILKEMEECYHVFLTPTGFGSVFLSIFSIVRPGDEIIVADPTYSPTRILTQDFLKEFNVKSVFYDPHDLKTLEKAITKKTKLIFVENPGSNTFDFQDLGKIVSIAKRNKIFSVIDNTWGTPYFLKPIKLGFDMSIVSATKYYSGHSDVMGGSLAVNKKVFKQVDKANKITGLRLGPDDAYLITRGLRTLDVRLDKHEKSAKQVAEFLSNYKNIKLLYPHKKDSFNFRMWKKYYSGASGLMGLKIKSKNKNSVIKFVNSLKLFGYGYSWGGFESLALYQDKREQGNREYLKLAKDEHLVRLHIGLEDPKDLIDDLKKSLKYIK train_WT_idx004288 train +l-isoleucine C[C@H](N)C(=O)O MKEESILVKAGRKFNDYKGSMNPPVYHSSTILFPTYKDYLNAANGESIYDVINDGVARDYSYSNVGTPTVHYLSNALAEIEGSGQALIYPSGLFALTFAILTFAKAGSHVLIQDNSYYRLRRFAENELPKRGTEVTFYDPTQDITDLIQSNTSLIMIETPGSVTFEISNIEHIVKVAKEHKIVTVCDNSWATPLLFKPLDYGVDVALYAVTKYLAGHSDLVMGAIIAEGEIFKLLYESYKNYGVTIQSHDCYLAHRGLRTLYTRMKRHQNTAMEVAKWLEKHSKIKKVLYPALPFHPQHELWKSYFKGASGTFSIALDREYSCEELSCMVDHMKIFGIGASWGGCDSLILPIDRRSMSRSVMNSDYGGSFIRIFCGLEDPEDLISDLNAALARLPCLNTKTGR train_WT_idx004289 train +(r)-2-oxo-3-methylpentanoate Cc1ncc(COP(=O)(O)O)c(C=O)c1O MNTDDILFSYGEEDIPLKALSFPIFETTNFYFDSFDEMSKALRNGDYEFVYKRGSNPTTRLVEKKLAALEECEDARLVASGMSAISLSILHFLSSGDHVVCVDEAYSWAKKFFNYLSKKFDIEVSYVPPDAERIVEAITKKTKLIYLESPTSMRMKVIDIRKVTEAAGELKIKTVIDNTWASPIFQKPKLLGVDVVVHSATKYISGHGDVMAGVIAGDVEDMKNIFVDEYKNIGPVLSPIEAWLILRGLRTLELRMKKHYENALVVSDFLMDHPKVLEVNYPMNPRSPQYELASSQMSGGSGLMSFRLKTDSAEKVKEFVESLRVFRMAVSWGSHENLVVPRVAYGDCPKKDVNLIRIHVGLGDPEKLVEDLDQALKKI train_WT_idx004290 train +l-methionine C[C@H](N)C(=O)O MNTDDILFSYGEEDIPLKALSFPIFETTNFYFDSFDEMSKALRNGDYEFVYKRGSNPTTRLVEKKLAALEECEDARLVASGMSAISLSILHFLSSGDHVVCVDEAYSWAKKFFNYLSKKFDIEVSYVPPDAERIVEAITKKTKLIYLESPTSMRMKVIDIRKVTEAAGELKIKTVIDNTWASPIFQKPKLLGVDVVVHSATKYISGHGDVMAGVIAGDVEDMKNIFVDEYKNIGPVLSPIEAWLILRGLRTLELRMKKHYENALVVSDFLMDHPKVLEVNYPMNPRSPQYELASSQMSGGSGLMSFRLKTDSAEKVKEFVESLRVFRMAVSWGSHENLVVPRVAYGDCPKKDVNLIRIHVGLGDPEKLVEDLDQALKKI train_WT_idx004291 train +4-methylthio-2-oxobutanoate NCCC[C@H](N)C(=O)O MVYPRLLINLKEIEENARKVVEMASRRGIEIVGVTKVTLGDPRFAETLRKAGIGILGESRIRNVLRMKKAGIEGPFMLLRLPMMSELVEDVKHFDYIMVSDPDVAKKVDELSREMKRNVKIIYMIDVGDLREGVWFEKAVEEIAQCRGANIVGIGTNFGCYGGIIPTREKFEILLDIKEKLEKNHGFNIEIVSGGNTPALYALENGEIPEGINQLRIGEAIVLGRDITNNRVIDWLSQNTFLIEAEVIEVKEKPSVPLGKRGLDVFGRKVDFVDRGIRKRAICALGEQDIDSRGLIPVDKGVEVLHASSDHIVLDVTDFGDVKVGDVFRFRMTYSCLLKAMTSPFVEKVYEPSI train_WT_idx004292 train +l-valine C[C@H](N)C(O)=N[C@H](CCC(=O)O)C(=O)O MKIIRIETSRIAVPLTKPFKTALRTVYTAESVIVRITYDSGAVGWGEAPPTLVITGDSMDSIESAIHHVLKPALLGKSLAGYEAILHDIQHLLTGNMSAKAAVEMALYDGWAQMCGLPLYQMLGGYRDTLETDYTVSVNSPEEMAADAENYLKQGFQTLKIKVGKDDIATDIARIQEIRKRVGSAVKLRLDANQGWRPKEAVTAIRKMEDAGLGIELVEQPVHKDDLAGLKKVTDATDTPIMADESVFTPRQAFEVLQTRSADLINIKLMKAGGISGAEKINAMAEACGVECMVGSMIETKLGITAAAHFAASKRNITRFDFDAPLMLKTDVFNGGITYSGSTISMPGKPGLGIIGAALLKGEKEQ train_WT_idx004294 train +l-phenylalanine C[C@H](N)C(O)=N[C@H](CC(=O)[O-])C(=O)O MKIIRIETSRIAVPLTKPFKTALRTVYTAESVIVRITYDSGAVGWGEAPPTLVITGDSMDSIESAIHHVLKPALLGKSLAGYEAILHDIQHLLTGNMSAKAAVEMALYDGWAQMCGLPLYQMLGGYRDTLETDYTVSVNSPEEMAADAENYLKQGFQTLKIKVGKDDIATDIARIQEIRKRVGSAVKLRLDANQGWRPKEAVTAIRKMEDAGLGIELVEQPVHKDDLAGLKKVTDATDTPIMADESVFTPRQAFEVLQTRSADLINIKLMKAGGISGAEKINAMAEACGVECMVGSMIETKLGITAAAHFAASKRNITRFDFDAPLMLKTDVFNGGITYSGSTISMPGKPGLGIIGAALLKGEKEQ train_WT_idx004295 train +l-phenylalanine N[C@@H](CCC(=O)O)C(=O)O MKIGIFDSGVGGLTVLKAIRNRYRKVDIVYLGDTARVPYGIRSKDTIIRYSLECAGFLKDKGVDIIVVACNTASAYALERLKKEINVPVFGVIEPGVKEALKKSRNKKIGVIGTPATVKSGAYQRKLEEGGADVFAKACPLFVPLAEEGLLEGEITRKVVEHYLKEFKGKIDTLILGCTHYPLLKKEIKKFLGDVEVVDSSEALSLSLHNFIKDDGSSSLELFFTDLSPNLQFLIKLILGRDYPVKLAEGVFTH train_WT_idx004296 train +l-phenylalanine N[C@H](CCC(=O)O)C(=O)O MKIGIFDSGVGGLTVLKAIRNRYRKVDIVYLGDTARVPYGIRSKDTIIRYSLECAGFLKDKGVDIIVVACNTASAYALERLKKEINVPVFGVIEPGVKEALKKSRNKKIGVIGTPATVKSGAYQRKLEEGGADVFAKACPLFVPLAEEGLLEGEITRKVVEHYLKEFKGKIDTLILGCTHYPLLKKEIKKFLGDVEVVDSSEALSLSLHNFIKDDGSSSLELFFTDLSPNLQFLIKLILGRDYPVKLAEGVFTH train_WT_idx004297 train +l-phenylalanine N[C@H](CCC(=O)O)C(=O)O MKIGVFDSGVGGFSVLKSLLKAQLFDEIIYYGDSARVPYGTKDPTTIKQFGLEALDFFKPHQIKLLIVACNTASALALEEMQKHSKIPVVGVIEPSILAIKRQVKDKNAPILVLGTKATIQSNAYDNALKQQGYLNVSHLATSLFVPLIEESILEGELLETCMRYYFTPLEILPEVVILGCTHFPLIAQKIEGYFMEHFALSTPPLLIHSGDAIVEYLQQNYALKKNACAFPKVEFHASGDVVWLEKQAKEWLKL train_WT_idx004298 train +l-tyrosine N[C@@H](CCC(=O)O)C(=O)O MSVCHKHSVIGVLDSGVGGLTVASEIIRQLPKESICYIGDNERCPYGPRSVEEVQSFVFEMVEFLKQFPLKALVVACNTAAAATLAALQEALSIPVIGVIHPGARAAIKVTKKGKIGVIGTVGTIQSNMYEKALHELDTYLKVHSHACPTLATVVENRLEDTAYVTQQVKQALLPLTKEDIDTLILGCTHYPLLESYIKKELGEDVTIISSAEETAIELSTILQHKGILADNLNPKHRFFTTGSVSSFEHIAERWLGYQISVDCVDLPVKNARICN train_WT_idx004299 train +3-(4-hydroxyphenyl)pyruvate N[C@H](CCC(=O)O)C(=O)O MKLNRAIGVIDSGVGGLTVAKELIRQLPKERIIYLGDTARCPYGPRSREEVRQFTWEMTEHLLDLNIKMLVIACNTATAVVLEEMQKQLPIPVVGVIHPGSRTALKVTNTYHVGIIGTIGTVKSGAYEEALKSINNRVMVESLACPPFVELVESGNFESEMAYEVVRETLQPLKNTDIDTLILGCTHYPILGPVIKQVMGDKVQLISSGDETAREVSTILYHSKMLNEGEEQSDHLFLTTGKIGLFKEIASKWFGQPIENVKHIHLEKE train_WT_idx004301 train +nad+ N[C@H](CCC(=O)O)C(=O)O MDNRPIGVMDSGLGGLSVVRVIQQKLPNEEVIFVGDQGHFPYGTKDQAEVRQLALSIGAFLLKHDVKMMVVACNTATAAALPALQAALPIPVIGVIEPGARAALAQDKKGPIGVIATTATTTAGAYPATIERLAPGTPVIAKATQPMVEIVEHGQTGTAKAQEVVSEQLMTFKEHPVKTLIMGCTHFPFLAPEISKAVGPTVALVDPAKETVATAKSWLEQHQAMGNHAHPNYHLYSTGNLPDLRAGVNKWLLSGHFDLGTAQIEEGD train_WT_idx004302 train +l-phenylalanine N[C@@H](CCC(=O)O)C(=O)O MKLNRAIGVIDSGVGGLTVAKELIRQLPKERIIYLGDTARCPYGPRSREEVRQFTWEMTEHLLDLNIKMLVIACNTATAVVLEEMQKQLPIPVVGVIHPGSRTALKVTNTYHVGIIGTIGTVKSGAYEEALKSINNRVMVESLACPPFVELVESGNFESEMAYEVVRETLQPLKNTDIDTLILGCTHYPILGPVIKQVMGDKVQLISSGDETAREVSTILYHSKMLNEGEEQSDHLFLTTGKIGLFKEIASKWFGQPIENVKHIHLEKE train_WT_idx004304 train +nad+ Cc1ncc(COP(=O)(O)O)c(C=O)c1O MKEESILVKAGRKFNDYKGSMNPPVYHSSTILFPTYKDYLNAANGESIYDVINDGVARDYSYSNVGTPTVHYLSNALAEIEGSGQALIYPSGLFALTFAILTFAKAGSHVLIQDNSYYRLRRFAENELPKRGTEVTFYDPTQDITDLIQSNTSLIMIETPGSVTFEISNIEHIVKVAKEHKIVTVCDNSWATPLLFKPLDYGVDVALYAVTKYLAGHSDLVMGAIIAEGEIFKLLYESYKNYGVTIQSHDCYLAHRGLRTLYTRMKRHQNTAMEVAKWLEKHSKIKKVLYPALPFHPQHELWKSYFKGASGTFSIALDREYSCEELSCMVDHMKIFGIGASWGGCDSLILPIDRRSMSRSVMNSDYGGSFIRIFCGLEDPEDLISDLNAALARLPCLNTKTGR train_WT_idx004305 train +l-ethionine N[C@H](CCC(=O)O)C(=O)O MNTDDILFSYGEEDIPLKALSFPIFETTNFYFDSFDEMSKALRNGDYEFVYKRGSNPTTRLVEKKLAALEECEDARLVASGMSAISLSILHFLSSGDHVVCVDEAYSWAKKFFNYLSKKFDIEVSYVPPDAERIVEAITKKTKLIYLESPTSMRMKVIDIRKVTEAAGELKIKTVIDNTWASPIFQKPKLLGVDVVVHSATKYISGHGDVMAGVIAGDVEDMKNIFVDEYKNIGPVLSPIEAWLILRGLRTLELRMKKHYENALVVSDFLMDHPKVLEVNYPMNPRSPQYELASSQMSGGSGLMSFRLKTDSAEKVKEFVESLRVFRMAVSWGSHENLVVPRVAYGDCPKKDVNLIRIHVGLGDPEKLVEDLDQALKKI train_WT_idx004306 train +nadh NCCCC[C@@H](N)C(=O)O MCYSANGNTFLIVDNTQKRIPEEKKPDFVRENVGDLDGVIFVELVDGKYFMDYYNRDGSMAAFCGNGARAFSQYLIDRGWIKEKEFTFLSRAGEIKVIVDDSIWVRMPGVSEKKEMKVDGYEGYFVVVGVPHFVMEVKGIDELDVEKLGRDLRYKTGANVDFYEVLPDRLKVRTYERGVERETKACGTGVTSVFVVYRDKTGAKEVKIQVPGGTLFLKEENGEIFLRGDVKRCSEE train_WT_idx004307 train +2-oxopentanoate N[C@@H](CCC[C@H](N)C(=O)O)C(=O)O MQFSKMHGLGNDFMVVDAVTQNVFFSPELIRRLADRHLGVGFDQLLVVEPPYDPELDFHYRIFNADGSEVAQCGNGARCFARFVRLKGLTNKRDIRVSTANGRMVLTVTDDDLVRVNMGEPNFEPSAVPFRANKAEKTYIMRAAEQTILCGVVSMGNPHCVIQVDDVDTAAVETLGPVLESHERFPERANIGFMQVVKREHIRLRVYERGAGETQACGSGACAAVAVGIQQGLLAEEVRVELPGGRLDIAWKGPGHPLYMTGPAVHVYDGFIHL train_WT_idx004308 train +2-oxohexanoate N[C@@H](CCC[C@H](N)C(=O)O)C(=O)O MCYSANGNTFLIVDNTQKRIPEEKKPDFVRENVGDLDGVIFVELVDGKYFMDYYNRDGSMAAFCGNGARAFSQYLIDRGWIKEKEFTFLSRAGEIKVIVDDSIWVRMPGVSEKKEMKVDGYEGYFVVVGVPHFVMEVKGIDELDVEKLGRDLRYKTGANVDFYEVLPDRLKVRTYERGVERETKACGTGVTSVFVVYRDKTGAKEVKIQVPGGTLFLKEENGEIFLRGDVKRCSEE train_WT_idx004309 train +nh3 N[C@H](CCC[C@H](N)C(=O)O)C(=O)O MIFAKGHGTQNDFVLLPDVDAELVLTAARVAALCDRRKGLGADGVLRVTTAGAAQAVGVLDSLPEGVRVTDWYMDYRNADGSAAQMCGNGVRVFAHYLRASGLEVRDEFVVGSLAGPRPVTCHHVEAAYADVSVDMGKANRLGAGEAVVGGRRFHGLAVDVGNPHLACVDSQLTVDGLAALDVGAPVSFDGAQFPDGVNVEVLTAPVDGAVWMRVHERGVGETRSCGTGTVAAAVAALAAVGSPTGTLTVHVPGGEVVVTVTDATSFLRGPSVLVARGDLADDWWNAMG train_WT_idx004310 train +l-aspartate O=C(O)[C@@H]1C[C@@H](O)CN1 MTIHGFTCIEGHTEGMPVRMVIDGAPTLQGATMNARREDFVAHHDWVRRTLMLEPRGHAHMSGTIFYPPVSDNADFSLLFIETSGCLPMCGHATIGSIAFAIEERLVVPKRPGTVTVDVPAGQIVARYQTDGERVTSVRFTNVPSFLLKRDVEIAIPALGTLAVDIAYGGNFYPIVEVQPNFPGCEHFTPDELLAWGRDVQRAVGDALEVVHPDNPAIRGVRHCMWTGKPIADDAHGRAVVIAGDSLVDRSPCGTGSSARVAQRFARGWLKEGEAYCHESLIGSRFIGRVESTVRLESGVDAVLSSIEGRAWVTGRAQYRVDPSQPYALGFSLQEFVN train_WT_idx004311 train +l-aspartate O=C(O)[C@H]1NCC[C@@H]1O MKQVEIIDSHTGGEPTRLVLSGFPALAGATMADKRDALRERHDQWRRACLLEPRGSDVLVGALYCEPVSPDAACGVIFFNNTGYIGMCGHGTIGLIASLHCLGRIAPGAHKIDTPVGPVDAVLHEDGSVTLRNVPAYRYRRQAAVEVPGHGTVIGDIAWGGNWFFLVAEHGLSVRLDNVAALSAFSCATMQALEEQGITGADGARIDHVELFADDEQADSRNFVMCPGKAYDRSPCGTGTSAKLACLAADGKLAEGEQWVQAGITGSRFVGHYQREGDFIRPYITGRAHITARAMLLIDEQDPFAWGI train_WT_idx004312 train +nad+ O=C(O)[C@@H]1C[C@@H](O)CN1 MKQVEIIDSHTGGEPTRLVLSGFPALAGATMADKRDALRERHDQWRRACLLEPRGSDVLVGALYCEPVSPDAACGVIFFNNTGYIGMCGHGTIGLIASLHCLGRIAPGAHKIDTPVGPVDAVLHEDGSVTLRNVPAYRYRRQAAVEVPGHGTVIGDIAWGGNWFFLVAEHGLSVRLDNVAALSAFSCATMQALEEQGITGADGARIDHVELFADDEQADSRNFVMCPGKAYDRSPCGTGTSAKLACLAADGKLAEGEQWVQAGITGSRFVGHYQREGDFIRPYITGRAHITARAMLLIDEQDPFAWGI train_WT_idx004313 train +nad+ O=C(O)[C@@H]1C[C@@H](O)CN1 MKQIHVIDSHTGGEPTRLVMKGFPQLHGRSMAEQRDELRELHDRWRRACLLEPRGNDVLVGALYCPPVSADATCGVIFFNNAGYLNMCGHGTIGLVASLQHLGLIAPGVHKIDTPVGQVSATLHEDGAITVANVPSYRYRQHVAVNVPGHGVVHGDIAWGGNWFFLVAEHGQRIELDNREVLTEYTWAMLKALEAQGITGENGAPIDHVELFADDPNADSRNFVMCPGKAYDRSPCGTGTSAKLACLAADGTLAEGQTWVQASITGSQFHGRYERDGERIRPFITGRAHMTADSTLLIDEQDPFAWGI train_WT_idx004314 train +l-glutamate O=C(O)[C@@H]1CCCN1 MKQIHVIDSHTGGEPTRLVMKGFPQLHGRSMAEQRDELRELHDRWRRACLLEPRGNDVLVGALYCPPVSADATCGVIFFNNAGYLNMCGHGTIGLVASLQHLGLIAPGVHKIDTPVGQVSATLHEDGAITVANVPSYRYRQHVAVNVPGHGVVHGDIAWGGNWFFLVAEHGQRIELDNREVLTEYTWAMLKALEAQGITGENGAPIDHVELFADDPNADSRNFVMCPGKAYDRSPCGTGTSAKLACLAADGTLAEGQTWVQASITGSQFHGRYERDGERIRPFITGRAHMTADSTLLIDEQDPFAWGI train_WT_idx004315 train +nh3 O=C(O)[C@@H]1C[C@@H](O)CN1 MRSTKVIHIVGCHAEGEVGDVIVGGVAPPPGKTVWEQSRFIASDETLRNFVLNEPRGGVFRHVNLLVPPKDPRAQMGFIIMEPADTPPMSGSNSICVSTVLLDSGIIPMQEPVTRMVLEAPGGLIEVEAECRNGKAERISVRNVPSFADRLNASLEVEGLGTITVDTAYGGDSFVIVDAASIGMKIEPGQARELAEIGVKITKAANEQLGFRHPEKDWNHISFCQITEPVTRDGDILTGVNTVAIRPAKLDRSPTGTGCSARMAVLHAKGQMKVGERFIGKSVLGTEFHCRLDKTLELGGKPAISPIISGRAWVTGTSQLMLDPSDPFPSGYRLSDTWPNMPE train_WT_idx004317 train +l-glutamate O=C(O)[C@H]1NCC[C@@H]1O MRWKRMMQLLDVHCEGEIGKVAIGGVPKIPGDTVADQLHWLNTDPKGRELRHFLVLEPRGAPIGSVNLLLPAKDSRADAAFIILQPDQAHASSGSNSICVTTALLESGMIEMQEPETVVMLETAAGLVKAVAQCRDGHCDSVTLTMVPSFVHELDAQIATESWGEIRFDLAYGGVFYALVDVRQLGLTIEPGNARRLVEAGMLLKGEINQRIQVVHPDIPAISGVAYVMFRDEDPDGAVRTCTTMWPGRVDRSPCGTGNSANLATLHARGRVKPGDSFLSRSIIGSQFTVGLQGLTTVAGRSAVIPTITGRGFTYGIHQVALDAFDPLGGGFVLTDVWGAAAETIKI train_WT_idx004319 train +nadph O=C(O)[C@@H]1C[C@@H](O)CN1 MRWKRMMQLLDVHCEGEIGKVAIGGVPKIPGDTVADQLHWLNTDPKGRELRHFLVLEPRGAPIGSVNLLLPAKDSRADAAFIILQPDQAHASSGSNSICVTTALLESGMIEMQEPETVVMLETAAGLVKAVAQCRDGHCDSVTLTMVPSFVHELDAQIATESWGEIRFDLAYGGVFYALVDVRQLGLTIEPGNARRLVEAGMLLKGEINQRIQVVHPDIPAISGVAYVMFRDEDPDGAVRTCTTMWPGRVDRSPCGTGNSANLATLHARGRVKPGDSFLSRSIIGSQFTVGLQGLTTVAGRSAVIPTITGRGFTYGIHQVALDAFDPLGGGFVLTDVWGAAAETIKI train_WT_idx004320 train +adp O=C(O)[C@@H]1C[C@@H](O)CN1 MRWKRTLQLLDVHCEGEIGRVVTGGAPKIPGNTVAEQLHWMNTDPQGEALRRFLTLEPRGTPMGSVDLLLPPKHPDAHAAFVILQPDQAHASSGSNSICATTALLESGMVEMQEPETVIILETAAGLVKATATCRDGRCEKVKLTMVPSFVHELDVSIDTPEWGRVTMDISYGGIFYALVDVRQIGLTIEKANAAKLVAAGMTLKDLVNREMTVVHPEIPAISGVAYVMFRDVDADGSIRTCTTMWPGRADRSPCGTGNSANLATLYARGKVKVGDEYKSRSIIGSEFDVGLSAVTEVAGRPAVIPTIAGRGFTFGLHQVGLDPFDPLGDGFAMTDVWGPEAGNI train_WT_idx004322 train +2-oxoglutarate O=C(O)[C@@H]1C[C@@H](O)CN1 MSEELTLQLIDLHAGGDVSRIVTGGIDPLPGNTVREKMEYLREDADGLRQLLLSEPYGIPEMSVDLLVPASDPEAEVGYIIMEVMGYPIYSGSNTICTATAVLESGLVPKREGHQRFILESAAGLVHIEARVENGVVEAITCEGLPSYIDTYRASIHVPSVGDVTYSVAYSGGFYAMVDAAELGFSLNRDEEARLAECAHAIVEAIQAERGFSHYTLGDVGPLPFLHFMGPVEQVADGFFRSRSTTYVHPGVICRSTTGTGTSARLALMHHEGTLQPGDKLETVSLRGTGFIGEFTGSRQEGDHRVAENTITGKAHMLARSDIVINCNDPLVECGSLHHILTSGHRRTEALPVEEEVSLSD train_WT_idx004323 train +nadph O=C(O)[C@@H]1C[C@@H](O)CN1 MRVIDSHTAGEPTRLVVEGGPDLGPGSLIEKAACLEAEHMDFCASVVLEPRGHDAIIGALLLPPSQPDCAAAVIYFNNLQNLGMCGHATIGLAVTLAHMGRIDPGRHKFETPVGIVEVDLQDANTVSVVNVESYRLHKDVTVEVPGHGKVTGDVAWGGNWFFLVKESPFDLTLENVPALTAYTKTIRQALENAGVTGTDCAWIDHIELFGPPKDPFAQSRNFVLCPGGAYDRSPCGTGCSAKLACLAEDGVLAPGEDWIQESVIGSTYRISYQPGTTKGVIPTITGQAFVTSDAHLIFNPADPYRFGIRPQNWTTSWITRTLSVEHG train_WT_idx004324 train +nadh O=C(CO)[C@H](O)[C@H](O)COP(=O)(O)O MSTLKIAPSILAADYANFASELARIEETDAEYVHIDIMDGQFVPNISFGADVVASMRKHSKLVFDCHLMVVDPERYVEAFAQAGADIMTIHTESTRHIHGALQKIKAAGMKAGVVINPGTPATALEPLLDLVDQVLIMTVNPGFGGQAFIPECLEKVATVAKWRDEKGLSFDIEVDGGVDNKTIRACYEAGANVFVAGSYLFKASDLVSQVQTLRTALNV train_WT_idx004325 train +l-glutamate O=C(CO)[C@H](O)[C@H](O)COP(=O)(O)O MKISPSLMCMDLLKFKEQIEFIDSHADYFHIDIMDGHFVPNLTLSPFFVSQVKKLATKPLDCHLMVTRPQDYIAQLARAGADFITLHPETINGQAFRLIDEIRRHDMKVGLILNPETPVEAMKYYIHKADKITVMTVDPGFAGQPFIPEMLDKLAELKAWREREGLEYEIEVDGSCNQATYEKLMAAGADVFIVGTSGLFNHAENIDEAWRIMTAQILAAKSEVQPHAKTA train_WT_idx004326 train +l-glutamate Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](C)C(=O)[C@H](O)[C@H]3O)O2)c(=O)nc1O MTENFFGKTLAARPVEAIPGMLEFDIPVHGDNRGWFKENFQKEKMLPLGFPESFFAEGKLQNNVSFSRKNVLRGLHAEPWDKYISVADGGKVLGTWVDLREGETFGNTYQTVIDASKSIFVPRGVANGFQVLSDFVAYSYLVNDYWALELKPKYAFVNYADPSLDIKWENLEEAEVSEADENHPFLKDVKPLRKEDL train_WT_idx004327 train +l-glutamate CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O MKVLTVFGTRPEAIKMAPVILELQKHNTITSKVCITAQHREMLDQVLSLFEIKADYDLNIMKPNQSLQEITTNIISSLTDVLEDFKPDCVLVHGDTTTTFAASLAAFYQKIPVGHIEAGLRTYNLYSPWPEEANRRLTSVLSQWHFAPTEDSKNNLLSESIPSDKVIVTGNTVIDALMVSLEKLKITTIKKQMEQAFPFIQDNSKVILITAHRRENHGEGIKNIGLSILELAKKYPTFSFVIPLHLNPNVRKPIQDLLSSVHNVHLIEPQEYLPFVYLMSKSHIILSDSGGIQEEAPSLGKPVLVLRDTTERPEAVAAGTVKLVGSETQNIIESFTQLIEYPEYYEKMANIENPYGIGNASKIIVETLLKNR train_WT_idx004328 train +l-glutamate CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O MEKNGNNRKLRVCVATCNRADYSKLAPIMFGIKTEPAFFELDVVVLGSHLIDDYGNTYRMIEQDDFDINTRLHTIVRGEDEAAMVESVGLALVKLPDVLNRLKPDIMIVHGDRFDALALATSAALMNIRILHIEGGEVSGTIDDSIRHAITKLAHYHVCCTRSAEQHLISMCEDHDRILLAGCPSYDKLLSAKNKDYMSIIRMWLGDDVKCKDYIVALQHPVTTDIKHSIKMFELTLDALISFNKRTLVLFPNIDAGSKEMVRVMRKKGIEHHPNFRAVKHVPFDQFIQLVAHAGCMIGNSSCGVREVGAFGTPVINLGTRQIGRETGENVLHVRDADTQDKILQALHLQFGKQYPCSKIYGDGNAVPRILKFLKSIDLQEPLQKKFCFPPVKENISQDIDHILETLSALAVDLGGTNLRVAIVSMKGEIVKKYTQFNPKTYEERISLILQMCVEAAAEAVKLNCRILGVGISTGGRVNPQEGVVLHSTKLIQEWNSVDLRTPLSDTLHLPVWVDNDGNCAAMAERKFGQGKGQENFVTLITGTGIGGGIIHQHELIHGSSFCAAELGHLVVSLDGPDCSCGSHGCIEAYASGMALQREAKKLHDEDLLLVEGMSVPKDEAVGALHLIQAAKLGNVKAQSILRTAGTALGLGVVNILHTMNPSLVILSGVLASHYIHIVRDVIRQQALSSVQDVDVVVSDLVDPALLGAASMVLDYTTRRIH train_WT_idx004329 train +l-aspartate O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MAEKVLVTGGAGYIGSHTVLELLEAGYLPVVIDNFHNAFRGGGSLPESLRRVQELTGRSVEFEEMDILDQGALQRLFKKYSFMAVIHFAGLKAVGESVQKPLDYYRVNLTGTIQLLEIMKAHGVKNLVFSSSATVYGNPQYLPLDEAHPTGGCTNPYGKSKFFIEEMIRDLCQADKTWNAVLLRYFNPTGAHASGCIGEDPQGIPNNLMPYVSQVAIGRREALNVFGNDYDTEDGTGVRDYIHVVDLAKGHIAALRKLKEQCGCRIYNLGTGTGYSVLQMVQAMEKASGKKIPYKVVARREGDVAACYANPSLAQEELGWTAALGLDRMCEDLWRWQKQNPSGFGTQA train_WT_idx004332 train +d-aspartate O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MAKSVLVTGGAGYIGSHTVLQLLEGGYSAVVVDNYDNSSAASLQRVKKLAGENGNRLSFHQVDLRDRPALEKIFSETKFDAVIHFAGLKAVGESVEKPLLYYNNNIVGTVTLLEVMAQYGCKNLVFSSSATVYGWPKEVPCTEESPISATNPYGRTKLFIEEICRDVHRSDSEWKIILLRYFNPVGAHPSGYIGEDPLGVPNNLMPYVQQVAVGRRPHLTVFGTDYKTKDGTGVRDYIHVMDLADGHIAALRKLDDLKISCEVYNLGTGNGTSVLEMVAAFEKASGKKIPLVMAGRRPGDAEVVYASTEKAERELNWKAKNGIEEMCRDLWNWASNNPYGYNSSSNGSSS train_WT_idx004333 train +d-glutamate O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MVGNILVTGGAGYIGSHTVLQLLLGGYNTVVIDNLDNSSLVSIQRVKDLAGDHGQNLTVHQVDLRDKPALEKVFSETKFDAVMHFAGLKAVGESVAKPLLYYNNNLIATITLLEVMAAHGCKKLVFSSSATVYGWPKEVPCTEESPLSGMSPYGRTKLFIEDICRDVQRGDPEWRIIMLRYFNPVGAHPSGRIGEDPCGTPNNLMPYVQQVVVGRLPNLKIYGTDYTTKDGTGVRDYIHVVDLADGHICALQKLDDTEIGCEVYNLGTGKGTTVLEMVDAFEKASGMKIPLVKVGRRPGDAETVYASTEKAERELNWKANFGIEEMCRDQWNWASNNPFGYGSSPNST train_WT_idx004335 train +d-glutamate O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MMARNVLVSGGAGYIGSHTVLQLLLGGYSVVVVDNLDNSSAVSLQRVKKLAAEHGERLSFHQVDLRDRSALEKIFSETKFDAVIHFAGLKAVGESVEKPLLYYNNNLVGTITLLEVMAQHGCKNLVFSSSATVYGSPKEVPCTEEFPISALNPYGRTKLFIEEICRDVYGSDPEWKIILLRYFNPVGAHPSGDIGEDPRGIPNNLMPFVQQVAVGRRPHLTVFGNDYNTKDGTGVRDYIHVIDLADGHIAALRKLEDCKIGCEVYNLGTGNGTSVLEMVDAFEKASGKKIPLVIAGRRPGDAEVVYASTERAESELNWKAKYGIEEMCRDLWNWASNNPYGYDSSSEDNSH train_WT_idx004336 train +n-methyl-d-aspartic acid O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MVSAVLRTILVTGGAGYIGSHTVLQLLLQGFRVVVVDSLDNASEEAIRRVRQLANNTNLLEFRKVDLRDKAALEDIFSSQRFEAVIHFAGLKAVGESVEKPLLYYDNNLIGTITLLQVMAAHGCKKLVFSSSATVYGWPKEVPCTEEFPLSATNPYGRTKLVIEDICRDLQRSDPDWKIILLRYFNPVGAHPSGYIGEDPLGVPNNLMPYVQQVAVGRRPALTVYGTDYNTKDGTGVRDYIHVVDLADGHIAALRKLYEDSDRIGCEVYNLGTGKGTSVLEMVAAFEKACGKKIPLVYAGRRAGDAETVYAATAKAEKELKWKAKFGVEEMCRDLWNWASKNPYGYGSSDNGH train_WT_idx004337 train +d-aspartate OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O MASVTRAVFGELPSGGGTVEKFQLQSDLLRVDIISWGCTITALEVKDRQGRASDVVLGFAELEGYLQKQPYFGAVIGRVANRIAKGTFKVDGKEYHLAINKEPNSLHGGVRGFDKVLWTPRVLSNGVQFSRISPDGEEGYPGELKVWVTYTLDGGELIVNYRAQASQATPVNLTNHSYFNLAGQASPNINDHEVTIEADTYLPVDETLIPTGEVAPVQGTAFDLRKPVELGKHLQDFHLNGFDHNFCLKGSKEKHFCARVHHAASGRVLEVYTTQPGVQFYTGNFLDGTLKGKNGAVYPKHSGFCLETQNWPDAVNQPRFPPVLLRPGEEYDHTTWFKFSVA train_WT_idx004340 train +d-aspartate [Co+2] MLEDLKRQVLEANLALPKHNLVTLTWGNVSAVDRERGVFVIKPSGVDYSVMTADDMVVVSIETGEVVEGTKKPSSDTPTHRLLYQAFPSIGGIVHTHSRHATIWAQAGQSIPATGTTHADYFYGTIPCTRKMTDAEINGEYEWETGNVIVETFEKQGIDAAQMPGVLVHSHGPFAWGKNAEDAVHNAIVLEEVAYMGIFCRQLAPQLPDMQQTLLDKHYLRKHGAKAYYGQ train_WT_idx004342 train +d-glutamate O=C([O-])/C=C\C(=O)[O-] MKTYRIGQIVPSSNTTMETEIPAMLQARYAEFPEERFTFHSSRMRMMHVNPEELKAMDIASDRCAVELSDARMSVMAYACLVAIMAQGDGYHRVSQARLQNTVKENGVEIPVLSSAGALVDTLKEFGYKKVSIITPYMKPLTKRVADYIEAEGIEVQDSISLEVSDNLEVGLLNPENLLEHVKRLNHDGVDAVILSACVQMPSLPAIQRAQDQIGKPVLSAAVWTVYQMLKNLGLETRVPNAGHILSGVKPQA train_WT_idx004343 train +d-glutamate C[C@H](N=C(O)[C@H](C)N=C(O)CCC(=O)O)C(=O)N1CCC[C@H]1C(O)=N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1 MAAIPPDSWQPPNVYLETSMGIIVLELYWKHAPKTCKNFAELARRGYYNGTKFHRIIKDFMIQGGDPTGTGRGGASIYGKQFEDELHPDLKFTGAGILAMANAGPDTNGSQFFVTLAPTQWLDGKHTIFGRVCQGIGMVNRVGMVETNSQDRPVDDVKIIKAYPSG train_WT_idx004344 train +fad O=C[C@H](O)COP(=O)(O)O MASKPQPIAAANWKCNGSESLLVPLIETLNAATFDHDVQCVVAPTFLHIPMTKARLTNPKFQIAAQNAITRSGAFTGEVSLQILKDYGISWVVLGHSERRLYYGETNEIVAEKVAQACAAGFHVIVCVGETNEEREAGRTAAVVLTQLAAVAQKLSKEAWSRVVIAYEPVWAIGTGKVATPQQAQEVHELLRRWVRSKLGTDIAAQLRILYGGSVTAKNARTLYQMRDINGFLVGGASLKPEFVEIIEATK train_WT_idx004345 train +n-methyl-d-aspartic acid O=C[C@H](O)COP(=O)(O)O MSKPQPIAAANWKCNGSQQSLSELIDLFNSTSINHDVQCVVASTFVHLAMTKERLSHPKFVIAAQNAIAKSGAFTGEVSLPILKDFGVNWIVLGHSERRAYYGETNEIVADKVAAAVASGFMVIACIGETLQERESGRTAVVVLTQIAAIAKKLKKADWAKVVIAYEPVWAIGTGKVATPQQAQEAHALIRSWVSSKIGADVAGELRILYGGSVNGKNARTLYQQRDVNGFLVGGASLKPEFVDIIKATQ train_WT_idx004346 train +sarcosine O=C(CO)COP(=O)(O)O MAPRKFFVGGNWKMNGDKKSLGELIHTLNGAKLSADTEVVCGAPSIYLDFARQKLDAKIGVAAQNCYKVPKGAFTGEISPAMIKDIGAAWVILGHSERRHVFGESDELIGQKVAHALAEGLGVIACIGEKLDEREAGITEKVVFEQTKAIADNVKDWSKVVLAYEPVWAIGTGKTATPQQAQEVHEKLRGWLKSHVSDAVAQSTRIIYGGSVTGGNCKELASQHDVDGFLVGGASLKPEFVDIINAKH train_WT_idx004347 train +d-alanine O=C[C@H](O)COP(=O)(O)O MAPSRKFFVGGNWKMNGRKKNLGELITTLNAAKVPADTEVVCAPPTAYIDFARQKLDPKIAVAAQNCYKVTNGAFTGEISPGMIKDCGATWVVLGHSERRHVFGESDELIGQKVAHALSEGLGVIACIGEKLDEREAGITEKVVFEQTKVIADNVKDWSKVVLAYEPVWAIGTGKTATPQQAQEVHEKLRGWLKSNVSDAVAQSTRIIYGGSVTGATCKELASQPDVDGFLVGGASLKPEFVDIINAKQ train_WT_idx004349 train +l-ornithine C=C(OP(=O)(O)O)C(=O)O MARTFFVGGNFKLNGSKQSIKEIVERLNTASIPENVEVVICPPATYLDYSVSLVKKPQVTVGAQNAYLKASGAFTGENSVDQIKDVGAKWVILGHSERRSYFHEDDKFIADKTKFALGQGVGVILCIGETLEEKKAGKTLDVVERQLNAVLEEVKDWTNVVVAYEPVWAIGTGLAATPEDAQDIHASIRKFLASKLGDKAASELRILYGGSANGSNAVTFKDKADVDGFLVGGASLKPEFVDIINSRN train_WT_idx004351 train +l-lysine C=C(OP(=O)(O)O)C(=O)O MAPSRKFFVGGNWKMNGRKKNLGELITTLNAAKVPADTEVVCAPPTAYIDFARQKLDPKIAVAAQNCYKVTNGAFTGEISPGMIKDCGATWVVLGHSERRHVFGESDELIGQKVAHALSEGLGVIACIGEKLDEREAGITEKVVFEQTKVIADNVKDWSKVVLAYEPVWAIGTGKTATPQQAQEVHEKLRGWLKSNVSDAVAQSTRIIYGGSVTGATCKELASQPDVDGFLVGGASLKPEFVDIINAKQ train_WT_idx004352 train +l-isoleucine O=C(CO)COP(=O)(O)O MAPSRKFFVGGNWKMNGRKKCLGELICTLNAAKLPADTEVVCAPPTAYIDFARQKLDPKIAVAAQNCYKVTNGAFTGEISPGMIKDLGATWVVLGHSERRHIFGESDELIGQKVNHALSEGLGVIACIGEKLDEREAGITEKVVFEQTKAIADNVKDWCKVVLAYEPVWAIGTGKTATPQQAQEVHEKLRGWLKCNVSEGVAQCTRIIYGGSVTGATCKELASQPDVDGFLVGGASLKPEFVDIINAKQ train_WT_idx004354 train +l-histidine O=C[C@H](O)COP(=O)(O)O MAPRKFFVGGNWKMNGDKKSLGELIHTLNGAKLSADTEVVCGAPSIYLDFARQKLDAKIGVAAQNCYKVPKGAFTGEISPAMIKDIGAAWVILGHSERRHVFGESDELIGQKVAHALAEGLGVIACIGEKLDEREAGITEKVVFEQTKAIADNVKDWSKVVLAYEPVWAIGTGKTATPQQAQEVHEKLRGWLKSHVSDAVAQSTRIIYGGSVTGGNCKELASQHDVDGFLVGGASLKPEFVDIINAKH train_WT_idx004355 train +l-norvaline O=C[C@H](O)COP(=O)(O)O MSARKFVVGGNWKCNGTLASIETLTKGVAASVDAELAKKVEVIVGVPFIYIPKVQQILAGEANGANILVSAENAWTKSGAYTGEVHVGMLVDCQVPYVILGHSERRQIFHESNEQVAEKVKVAIDAGLKVIACIGETEAQRIANQTEEVVAAQLKAINNAISKEAWKNIILAYEPVWAIGTGKTATPDQAQEVHQYIRKWMTENISKEVAEATRIQYGGSVNPANCNELAKKADIDGFLVGGASLDAAKFKTIINSVSEKF train_WT_idx004356 train +l-arginine O=C(CO)COP(=O)(O)O MSARKFVVGGNWKCNGTLASIETLTKGVAASVDAELAKKVEVIVGVPFIYIPKVQQILAGEANGANILVSAENAWTKSGAYTGEVHVGMLVDCQVPYVILGHSERRQIFHESNEQVAEKVKVAIDAGLKVIACIGETEAQRIANQTEEVVAAQLKAINNAISKEAWKNIILAYEPVWAIGTGKTATPDQAQEVHQYIRKWMTENISKEVAEATRIQYGGSVNPANCNELAKKADIDGFLVGGASLDAAKFKTIINSVSEKF train_WT_idx004357 train +l-norleucine O=C(CO)COP(=O)(O)O MSKPQPIAAANWKCNGSQQSLSELIDLFNSTSINHDVQCVVASTFVHLAMTKERLSHPKFVIAAQNAIAKSGAFTGEVSLPILKDFGVNWIVLGHSERRAYYGETNEIVADKVAAAVASGFMVIACIGETLQERESGRTAVVVLTQIAAIAKKLKKADWAKVVIAYEPVWAIGTGKVATPQQAQEAHALIRSWVSSKIGADVAGELRILYGGSVNGKNARTLYQQRDVNGFLVGGASLKPEFVDIIKATQ train_WT_idx004358 train +l-methionine O=C[C@H](O)COP(=O)(O)O GSHMPTRKKFVAGNWKMNTTLAEAKALGAAVAKGVTDDRVTVAVFPPYPWLTAVGEVLKGSPVALGAQDVSSEKKGAFTGEVSPAMLLETGCKYALIGHSERRHIIGESETFINHKVHTALEEGLSVVLCMGETLAERERGLQERVFQRQVYAACAGLTDEQFGRIVIAYEPVWAIGTGKVATPEQAQEAHAFVRSKLRLLYGDKIADSTPIVYGGSVTPDNTVGLMSQPDVDGALVGGASLKADSFLAIVKAAG train_WT_idx004359 train +l-leucine O=C[C@H](O)COP(=O)(O)O MRTPIIAGNWKMHYTIDEAVKLVEELKPLVKDAKCEVVVCPTFVCLDAVKKAVEGTNIKVGAQNMHFEEKGAFTGEIAPRMLEAMNIDYVIIGHSERREYFNETDETCNKKVKAAFAHNLTPILCCGETLEQRENGTTNDVIKAQITADLEGLTKEQAEKVVIAYEPIWAIGTGKTATSDQANETIAAIRAMVAEMFGQEVADKVRIQYGGSVKPNTIAEQMAKSDIDGALVGGASLVAADFAQIVNY train_WT_idx004360 train +l-leucine OC1OC[C@@H](O)[C@H](O)[C@@H]1O MRGTEWREARDRVAEMFRKAGIALTPSELEKVEVADFGLGNLAVQGLQLVTYINTDRYCAKELALFPHQTCPEHLHPPVGGDPGKMETFRCRWGKVFLYVEGEPAASVQAAVPPGSEAYYTVFHEIVLTPGEQYTIPPGTKHWFQGGPEGAIVSEFSSTSRDEFDIFTDPKVERMPVIEFDD train_WT_idx004361 train +l-lysine OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O MRGTEWREARDRVAEMFRKAGIALTPSELEKVEVADFGLGNLAVQGLQLVTYINTDRYCAKELALFPHQTCPEHLHPPVGGDPGKMETFRCRWGKVFLYVEGEPAASVQAAVPPGSEAYYTVFHEIVLTPGEQYTIPPGTKHWFQGGPEGAIVSEFSSTSRDEFDIFTDPKVERMPVIEFDD train_WT_idx004362 train +l-lysine NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1N=CN[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O MLVVPAIDLFRGKVARMIKGRKENTIFYEKDPVELVEKLIEEGFTLIHVVDLSNAIENSGENLPVLEKLSEFAEHIQIGGGIRSLDYAEKLRKLGYRRQIVSSKVLEDPSFLKSLREIDVEPVFSLDTRGGRVAFKGWLAEEEIDPVSLLKRLKEYGLEEIVHTEIEKDGTLQEHDFSLTKKIAIEAEVKVLAAGGISSENSLKTAQKVHTETNGLLKGVIVGRAFLEGILTVEVMKRYAR train_WT_idx004363 train +l-proline NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1N=CN[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O MIIPALDLIDGTVVRLHQGDYGKQRDYGNDPLPRLQDYAAQGAEVLHLVDLTGAKDPAKRQIPLIKTLVAGVNVPVQVGGGVRSEEDVAALLEAGVARVVVGSTAVKSQDMVKGWFERFGADALVLALDVRIDEQGNKQVAVSGWQENSGVSLEQLVETYLPVGLKHVLCTDISRDGTLAGSNVSLYEEVCARYPQVAFQSSGGIGDIDDVAALRGTGVRGVIVGRALLEGKFTVKEAIACWQNA train_WT_idx004364 train +l-serine O=C(O)c1ccccc1N[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O MMQTVLAKIVADKAIWVEARKQQQPLASFQNEVQPSTRHFYDALQGARTAFILECKKASPSKGVIRDDFDPARIAAIYKHYASAISVLTDEKYFQGSFNFLPIVSQIAPQPILCKDFIIDPYQIYLARYYQADACLLMLSVLDDDQYRQLAAVAHSLEMGVLTEVSNEEEQERAIALGAKVVGINNRDLRDLSIDLNRTRELAPKLGHNVTVISESGINTYAQVRELSHFANGFLIGSALMAHDDLHAAVRRVLLGENKVCGLTRGQDAKAAYDAGAIYGGLIFVATSPRCVNVEQAQEVMAAAPLQYVGVFRNHDIADVVDKAKVLSLAAVQLHGNEEQLYIDTLREALPAHVAIWKALSVGETLPAREFQHVDKYVLDNGQGGSGQRFDWSLLNGQSLGNVLLAGGLGADNCVEAAQTGCAGLDFNSAVESQPGIKDARLLASVFQTLRAY train_WT_idx004365 train +l-glutamate O=C(CO)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MCTARTAEEIFVETIAVKTRILNDRVLLEAARAIGDRLIAGYRAGARVFMCGNGGSAADAQHFAAELTGHLIFDRPPLGAEALHANSSHLTAVANDYDYDTVFARALEGSARPGDTLFAISTSGNSMSVLRAAKTARELGVTVVAMTGESGGQLAEFADFLINVPSRDTGRIQESHIVFIHAISEHVEHALFAPRQ train_WT_idx004366 train +3,4-dehydro-l-proline O=C(CO)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MIDNLIKKEFLAHKEALEKSLEGLQEALKQSVHLLIETLENQGKILICGNGGSASDAQHFAAELTGRYKLERKGLSAISLNTDISALTAIANDYGYEEVFARQVEALGVKNDVLIGISTSGNSKNVLKAYEKAKDLEMKTLSLAGRDGGKMKPLSDMALIVPSDDTPRIQEMHILMIHILCDCIERHFAHKN train_WT_idx004367 train +l-2,4-diaminobutanoate O=C(CO)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MYQDLIRNELNEAAETLANFLKDDANIHAIQRAAVLLADSFKAGGKVLSCGNGGSHCDAMHFAEELTGRYRENRPGYPAIAISDVSHISCVGNDFGFNDIFSRYVEAVGREGDVLLGISTSGNSANVIKAIAAAREKGMKVITLTGKDGGKMAGTADIEIRVPHFGYADRIQEIHIKVIHILIQLIEKEMVK train_WT_idx004368 train +l-isoleucine OC1OC[C@H](O)[C@H](O)[C@H]1O MMLSLRPYEFWFVTGSQHLYGEEALKQVEEHSMMIVNELNQDSVFPFPLVFKSVVTTPEEIRRVCLEANASEQCAGVITWMHTFSPAKMWIGGLLELRKPLLHLHTQFNRDIPWDSIDMDFMNLNQSAHGDREYGFIGARMGVARKVVVGHWEDPSVRERLAKWMRTAVAFAESRHLKVARFGDNMREVAVTEGDKVGAQIQFGWSVNGYGVGDLVQYIRDVSEQKINELLEEYAELYDIVPAGRQDGPVRESIREQARIELGLKAFLKDGNFAAFTTTFEDLHGMKQLPGLAVQRLMAEGYGFGGEGDWKTAALVRLMKVMADGKGTSFMEDYTYHFEPGNEMILGAHMLEVCPTIAATRPRIEVHPLSIGGKEDPARLVFDGGEGAAVNASLIDLGHRFRLIVNEVDAVKPEHDMPKLPVARILWKPRPSLRDSAEAWILAGGAHHTCFSFAVTTEQLQDFAEMAGIECVVINEHTSVSSFKNELRWNEVFWRGR train_WT_idx004369 train +l-histidine OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O MLSVPDYEFWFVTGSQHLYGEEQLKSVAKDAQDIADKLNASGKLPYKVVFKDVMTTAESITNFMKEVNYNDKVAGVITWMHTFSPAKNWIRGTELLQKPLLHLATQYLNNIPYADIDFDYMNLNQSAHGDREYAYINARLQKHNKIVYGYWGDEDVQEQIARWEDVAVAYNESFKVKVARFGDTMRNVAVTEGDKVEAQIKMGWTVDYYGIGDLVEEINKVSDADVDKEYADLESRYEMVQGDNDADTYKHSVRVQLAQYLGIKRFLERGGYTAFTTNFEDLWGMEQLPGLASQLLIRDGYGFGAEGDWKTAALGRVMKIMSHNKQTAFMEDYTLDLRHGHEAILGSHMLEVDPSIASDKPRVEVHPLDIGGKDDPARLVFTGSEGEAIDVTVADFRDGFKMISYAVDANKPEAETPNLPVAKQLWTPKMGLKKGALEWMQAGGGHHTMLSFSLTEEQMEDYATMVGMTKAFLK train_WT_idx004370 train +l-histidine OC1OC[C@H](O)[C@H](O)[C@H]1O MLNTENYEFWFVTGSQSLYGEETLRSVEKDAKEIVEKLNASHQLPYPIVFKLVATTADNITKVMKEANYNDHVAGVITWMHTFSPAKNWIRGTKLLQKPLLHLATQFLNKIPYDTIDFDYMNLNQSAHGDREYAFINARLRKNNKIISGYWGDEDVQKAMAKWMDVAVAYNESFKIKVVTFADKMRNVAVTDGDKVEAQIKFGWTVDYWGVGDLVAEVNAVSEADIDAKYADLQKEYDFVEGQNTPEKFEHNVKYQIREYFGLKKFMDDRGYTAFTTNFEDLVGLEQLPGLAAQLLMAEGYGFAGEGDWKTAALDRLLKIMAHNEKTVFMEDYTLDLRQGHEAILGSHMLEVDPSIASDKPRVEVHPLDIGDKDDPARLVFTGMQGDAVDVTMADYGDEFKLMSYDVRGNKPEADTPHLPVAKQLWTPKQGLREGAVGWLTVGGGHHTVLSFAVDSEQLQDLSHLFDLTYVNIK train_WT_idx004371 train +l-norvaline [Mg+2] MLNTENYEFWFVTGSQSLYGEETLRSVEKDAKEIVEKLNASHQLPYPIVFKLVATTADNITKVMKEANYNDHVAGVITWMHTFSPAKNWIRGTKLLQKPLLHLATQFLNKIPYDTIDFDYMNLNQSAHGDREYAFINARLRKNNKIISGYWGDEDVQKAMAKWMDVAVAYNESFKIKVVTFADKMRNVAVTDGDKVEAQIKFGWTVDYWGVGDLVAEVNAVSEADIDAKYADLQKEYDFVEGQNTPEKFEHNVKYQIREYFGLKKFMDDRGYTAFTTNFEDLVGLEQLPGLAAQLLMAEGYGFAGEGDWKTAALDRLLKIMAHNEKTVFMEDYTLDLRQGHEAILGSHMLEVDPSIASDKPRVEVHPLDIGDKDDPARLVFTGMQGDAVDVTMADYGDEFKLMSYDVRGNKPEADTPHLPVAKQLWTPKQGLREGAVGWLTVGGGHHTVLSFAVDSEQLQDLSHLFDLTYVNIK train_WT_idx004372 train +l-methionine [Mn+2] MLSLRPYEFWFVTGSQHLYGEEALKQVEEHSMMIVNELNQDSVFPFPLVFKSVVTTPEEIRRVCLEANASEQCAGVITWMHTFSPAKMWIGGLLELRKPLLHLHTQFNRDIPWDSIDMDFMNLNQSAHGDREYGFIGARMGVARKVVVGHWEDPEVRERLAKWMRTAVAFAESRNLKVARFGDNMREVAVTEGDKVGAQIQFGWSVNGYGIGDLVQYIRDVSEQKVNELLDEYEELYDIVPAGRQEGPVRESIREQARIELGLKAFLQDGNFTAFTTTFEDLHGMKQLPGLAVQRLMAEGYGFGGEGDWKTAALVRLMKVMADGKGTSFMEDYTYHLEPGNEMILGAHMLEVCPTIAATRPRIEVHPLSIGGKEDPARLVFDGGEGAAVNASLIDLGHRFRLIVNEVDAVKPEHDMPKLPVARILWKPRPSLRDSAEAWILAGGAHHTCFSFAVTTEQLQDFAEMAGIECVVINEHTSVSSFKNELKWNEVFWRGR train_WT_idx004373 train +l-methionine OC1OC[C@@H](O)[C@H](O)[C@H]1O GVTFHDDDLIPF train_WT_idx004374 train +l-norleucine OC1OC[C@@H](O)[C@H](O)[C@H]1O RHAGSAHTF train_WT_idx004375 train +l-alanine OC1OC[C@@H](O)[C@H](O)[C@H]1O MAYFNDIAPIKYEGTKTKNMFAFRHYNPEEVVAGKTMEEQLHFALAFWHTITMDGSDPFGGATMERPWDLEGGSELDRAHRRVDAFFEIAEKLGVKYYCFHDIDIAPTGNSLKEFYANLDEITDHLLEKQKATGIKLLWNTANMFSNPRYMNGVSTSNRAEVFAYGAAQVKKGLELSKKLGGENYVFWGGREGYESLLNTDRGLEMDHMAKFFHLAIDYAKSINHLPIFLIEPKPKEPMTHQYDFDAATALAFLQKYDLDKYFKLNLETNHAWLVGHTFEHELNTARTFNALGSIDANQGNYLLGWDTDEFPTLVIDITLAMHQILLNGGLGKGGINFDAKVRRTSFKAEDLILAHIAGMDTYARALKGAAAIIEDKFLSDIVDERYTSYKNTEVGQSIENGTATFESLAAFALEHGDDIELDSNHLEYIKSVLNDYLV train_WT_idx004376 train +l-ornithine OC1OC[C@@H](O)[C@H](O)[C@H]1O MTEEYWKGVDKIQYVGHQDKKSGLGFQYYNPEEEIMGKKMKDWLRFAVAYWHTFDQRLVDPFGDGTAQRPYDKYTDPMDLALAKVDAAFEFYQKLGVDYLCFHDRDLAPEGDTLRETNANLDKVVDKIVEYQKTSGMKVLWNTSNMFTNPRFVEGAATSPYADVFAYSAAQLKHSLEIGKRVGSENYVFWGGREGYESLWNTNMKQEQEHAAKIFHMAKDYANEIGFDAQMLLEPKPKEPTTHQYDFDAATTIAFMKEYDLDKDFKLNLEGNHANLAGHTYQHEIRVAREAGLLGSLDANQGDKLIGWDIDEYPSNLYETTAAMYEVVENGSIGPRGGLNFDAKPRRSAFAPEDLFLGHIVGMDSFAAGLRVAAAMKQDGFLDNLKADRYSSYKSGVGADIESGKADLKSLEAYAIDKPQSELIAATHSDHLEEIKDTINHYIIDTLSK train_WT_idx004377 train +l-lysine OC1OC[C@@H](O)[C@H](O)[C@H]1O MAYFPNVSKITYSGKQLKSGLSFNHYNPKELVGGKTMEEQLRFSVAFWHTFTESGTDPFGAGSKIRPWDRFTGMDLAKARVEAAFEFFEKLGNPYFCFHDRDIAPEGDTLRETNKNLDVIVAMIKDYMKTSKVKLLWNTANMFTNPRFVHGAASSCNADVFAYAAAQVKKGLEVGKELGAENYVFWGGREGYETLLNTDLKLEQDNLARFFHMAVDYAKEIGFDAQFLLEPKPKEPTKHQYDFDAATTIAFLKTYDLDQHFKLNLEANHATLAGHTFEHEIRVARTHGLLGSLDANQGDPLLGWDTDEFPTDLYSTTLAMYEVLKNGGLGRGGLNFDAKTRRASFTDEDLFYAHIAGMDSFALGLKVANRLIEDRVFDAFIEERYSSYKEGIGADIVSGKADFKSLENYILDKKEIINQSGRLEQLKNTLNHYIVQEAYQSVNA train_WT_idx004378 train +l-glutamine O=C(CO)[C@@H](O)[C@H](O)CO GVTFHDDDLIPF train_WT_idx004379 train +l-alpha-aminobutyrate O=C(CO)[C@@H](O)[C@H](O)CO RHAGSAHTF train_WT_idx004380 train +l-norvaline O=C(CO)[C@@H](O)[C@H](O)CO MAYFNDIAPIKYEGTKTKNMFAFRHYNPEEVVAGKTMEEQLHFALAFWHTITMDGSDPFGGATMERPWDLEGGSELDRAHRRVDAFFEIAEKLGVKYYCFHDIDIAPTGNSLKEFYANLDEITDHLLEKQKATGIKLLWNTANMFSNPRYMNGVSTSNRAEVFAYGAAQVKKGLELSKKLGGENYVFWGGREGYESLLNTDRGLEMDHMAKFFHLAIDYAKSINHLPIFLIEPKPKEPMTHQYDFDAATALAFLQKYDLDKYFKLNLETNHAWLVGHTFEHELNTARTFNALGSIDANQGNYLLGWDTDEFPTLVIDITLAMHQILLNGGLGKGGINFDAKVRRTSFKAEDLILAHIAGMDTYARALKGAAAIIEDKFLSDIVDERYTSYKNTEVGQSIENGTATFESLAAFALEHGDDIELDSNHLEYIKSVLNDYLV train_WT_idx004381 train +l-phenylalanine O=C(CO)[C@@H](O)[C@H](O)CO MTEEYWKGVDKIQYVGHQDKKSGLGFQYYNPEEEIMGKKMKDWLRFAVAYWHTFDQRLVDPFGDGTAQRPYDKYTDPMDLALAKVDAAFEFYQKLGVDYLCFHDRDLAPEGDTLRETNANLDKVVDKIVEYQKTSGMKVLWNTSNMFTNPRFVEGAATSPYADVFAYSAAQLKHSLEIGKRVGSENYVFWGGREGYESLWNTNMKQEQEHAAKIFHMAKDYANEIGFDAQMLLEPKPKEPTTHQYDFDAATTIAFMKEYDLDKDFKLNLEGNHANLAGHTYQHEIRVAREAGLLGSLDANQGDKLIGWDIDEYPSNLYETTAAMYEVVENGSIGPRGGLNFDAKPRRSAFAPEDLFLGHIVGMDSFAAGLRVAAAMKQDGFLDNLKADRYSSYKSGVGADIESGKADLKSLEAYAIDKPQSELIAATHSDHLEEIKDTINHYIIDTLSK train_WT_idx004382 train +l-tyrosine OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O GVTFHDDDLIPF train_WT_idx004383 train +l-leucine OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MAYFNDIAPIKYEGTKTKNMFAFRHYNPEEVVAGKTMEEQLHFALAFWHTITMDGSDPFGGATMERPWDLEGGSELDRAHRRVDAFFEIAEKLGVKYYCFHDIDIAPTGNSLKEFYANLDEITDHLLEKQKATGIKLLWNTANMFSNPRYMNGVSTSNRAEVFAYGAAQVKKGLELSKKLGGENYVFWGGREGYESLLNTDRGLEMDHMAKFFHLAIDYAKSINHLPIFLIEPKPKEPMTHQYDFDAATALAFLQKYDLDKYFKLNLETNHAWLVGHTFEHELNTARTFNALGSIDANQGNYLLGWDTDEFPTLVIDITLAMHQILLNGGLGKGGINFDAKVRRTSFKAEDLILAHIAGMDTYARALKGAAAIIEDKFLSDIVDERYTSYKNTEVGQSIENGTATFESLAAFALEHGDDIELDSNHLEYIKSVLNDYLV train_WT_idx004385 train +l-phenylalanine OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MTEEYWKGVDKIQYVGHQDKKSGLGFQYYNPEEEIMGKKMKDWLRFAVAYWHTFDQRLVDPFGDGTAQRPYDKYTDPMDLALAKVDAAFEFYQKLGVDYLCFHDRDLAPEGDTLRETNANLDKVVDKIVEYQKTSGMKVLWNTSNMFTNPRFVEGAATSPYADVFAYSAAQLKHSLEIGKRVGSENYVFWGGREGYESLWNTNMKQEQEHAAKIFHMAKDYANEIGFDAQMLLEPKPKEPTTHQYDFDAATTIAFMKEYDLDKDFKLNLEGNHANLAGHTYQHEIRVAREAGLLGSLDANQGDKLIGWDIDEYPSNLYETTAAMYEVVENGSIGPRGGLNFDAKPRRSAFAPEDLFLGHIVGMDSFAAGLRVAAAMKQDGFLDNLKADRYSSYKSGVGADIESGKADLKSLEAYAIDKPQSELIAATHSDHLEEIKDTINHYIIDTLSK train_WT_idx004386 train +l-methionine OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MAYFPNVSKITYSGKQLKSGLSFNHYNPKELVGGKTMEEQLRFSVAFWHTFTESGTDPFGAGSKIRPWDRFTGMDLAKARVEAAFEFFEKLGNPYFCFHDRDIAPEGDTLRETNKNLDVIVAMIKDYMKTSKVKLLWNTANMFTNPRFVHGAASSCNADVFAYAAAQVKKGLEVGKELGAENYVFWGGREGYETLLNTDLKLEQDNLARFFHMAVDYAKEIGFDAQFLLEPKPKEPTKHQYDFDAATTIAFLKTYDLDQHFKLNLEANHATLAGHTFEHEIRVARTHGLLGSLDANQGDPLLGWDTDEFPTDLYSTTLAMYEVLKNGGLGRGGLNFDAKTRRASFTDEDLFYAHIAGMDSFALGLKVANRLIEDRVFDAFIEERYSSYKEGIGADIVSGKADFKSLENYILDKKEIINQSGRLEQLKNTLNHYIVQEAYQSVNA train_WT_idx004387 train +l-leucine OCC1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O GVTFHDDDLIPF train_WT_idx004388 train +l-asparagine OCC1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O RHAGSAHTF train_WT_idx004389 train +l-arginine OCC1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O MAYFNDIAPIKYEGTKTKNMFAFRHYNPEEVVAGKTMEEQLHFALAFWHTITMDGSDPFGGATMERPWDLEGGSELDRAHRRVDAFFEIAEKLGVKYYCFHDIDIAPTGNSLKEFYANLDEITDHLLEKQKATGIKLLWNTANMFSNPRYMNGVSTSNRAEVFAYGAAQVKKGLELSKKLGGENYVFWGGREGYESLLNTDRGLEMDHMAKFFHLAIDYAKSINHLPIFLIEPKPKEPMTHQYDFDAATALAFLQKYDLDKYFKLNLETNHAWLVGHTFEHELNTARTFNALGSIDANQGNYLLGWDTDEFPTLVIDITLAMHQILLNGGLGKGGINFDAKVRRTSFKAEDLILAHIAGMDTYARALKGAAAIIEDKFLSDIVDERYTSYKNTEVGQSIENGTATFESLAAFALEHGDDIELDSNHLEYIKSVLNDYLV train_WT_idx004390 train +l-lysine OCC1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O MTEEYWKGVDKIQYVGHQDKKSGLGFQYYNPEEEIMGKKMKDWLRFAVAYWHTFDQRLVDPFGDGTAQRPYDKYTDPMDLALAKVDAAFEFYQKLGVDYLCFHDRDLAPEGDTLRETNANLDKVVDKIVEYQKTSGMKVLWNTSNMFTNPRFVEGAATSPYADVFAYSAAQLKHSLEIGKRVGSENYVFWGGREGYESLWNTNMKQEQEHAAKIFHMAKDYANEIGFDAQMLLEPKPKEPTTHQYDFDAATTIAFMKEYDLDKDFKLNLEGNHANLAGHTYQHEIRVAREAGLLGSLDANQGDKLIGWDIDEYPSNLYETTAAMYEVVENGSIGPRGGLNFDAKPRRSAFAPEDLFLGHIVGMDSFAAGLRVAAAMKQDGFLDNLKADRYSSYKSGVGADIESGKADLKSLEAYAIDKPQSELIAATHSDHLEEIKDTINHYIIDTLSK train_WT_idx004391 train +l-leucine OCC1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O MAYFPNVSKITYSGKQLKSGLSFNHYNPKELVGGKTMEEQLRFSVAFWHTFTESGTDPFGAGSKIRPWDRFTGMDLAKARVEAAFEFFEKLGNPYFCFHDRDIAPEGDTLRETNKNLDVIVAMIKDYMKTSKVKLLWNTANMFTNPRFVHGAASSCNADVFAYAAAQVKKGLEVGKELGAENYVFWGGREGYETLLNTDLKLEQDNLARFFHMAVDYAKEIGFDAQFLLEPKPKEPTKHQYDFDAATTIAFLKTYDLDQHFKLNLEANHATLAGHTFEHEIRVARTHGLLGSLDANQGDPLLGWDTDEFPTDLYSTTLAMYEVLKNGGLGRGGLNFDAKTRRASFTDEDLFYAHIAGMDSFALGLKVANRLIEDRVFDAFIEERYSSYKEGIGADIVSGKADFKSLENYILDKKEIINQSGRLEQLKNTLNHYIVQEAYQSVNA train_WT_idx004392 train +l-isoleucine O[C@@H]1[C@@H](O)[C@@H](O)OC[C@H]1O GVTFHDDDLIPF train_WT_idx004393 train +l-tryptophan O[C@@H]1[C@@H](O)[C@@H](O)OC[C@H]1O MAYFNDIAPIKYEGTKTKNMFAFRHYNPEEVVAGKTMEEQLHFALAFWHTITMDGSDPFGGATMERPWDLEGGSELDRAHRRVDAFFEIAEKLGVKYYCFHDIDIAPTGNSLKEFYANLDEITDHLLEKQKATGIKLLWNTANMFSNPRYMNGVSTSNRAEVFAYGAAQVKKGLELSKKLGGENYVFWGGREGYESLLNTDRGLEMDHMAKFFHLAIDYAKSINHLPIFLIEPKPKEPMTHQYDFDAATALAFLQKYDLDKYFKLNLETNHAWLVGHTFEHELNTARTFNALGSIDANQGNYLLGWDTDEFPTLVIDITLAMHQILLNGGLGKGGINFDAKVRRTSFKAEDLILAHIAGMDTYARALKGAAAIIEDKFLSDIVDERYTSYKNTEVGQSIENGTATFESLAAFALEHGDDIELDSNHLEYIKSVLNDYLV train_WT_idx004395 train +l-phenylalanine OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O GVTFHDDDLIPF train_WT_idx004397 train +l-aspartate OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O RHAGSAHTF train_WT_idx004398 train +tyramine OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O MAYFNDIAPIKYEGTKTKNMFAFRHYNPEEVVAGKTMEEQLHFALAFWHTITMDGSDPFGGATMERPWDLEGGSELDRAHRRVDAFFEIAEKLGVKYYCFHDIDIAPTGNSLKEFYANLDEITDHLLEKQKATGIKLLWNTANMFSNPRYMNGVSTSNRAEVFAYGAAQVKKGLELSKKLGGENYVFWGGREGYESLLNTDRGLEMDHMAKFFHLAIDYAKSINHLPIFLIEPKPKEPMTHQYDFDAATALAFLQKYDLDKYFKLNLETNHAWLVGHTFEHELNTARTFNALGSIDANQGNYLLGWDTDEFPTLVIDITLAMHQILLNGGLGKGGINFDAKVRRTSFKAEDLILAHIAGMDTYARALKGAAAIIEDKFLSDIVDERYTSYKNTEVGQSIENGTATFESLAAFALEHGDDIELDSNHLEYIKSVLNDYLV train_WT_idx004399 train +4-methoxyphenylethylamine OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O MTEEYWKGVDKIQYVGHQDKKSGLGFQYYNPEEEIMGKKMKDWLRFAVAYWHTFDQRLVDPFGDGTAQRPYDKYTDPMDLALAKVDAAFEFYQKLGVDYLCFHDRDLAPEGDTLRETNANLDKVVDKIVEYQKTSGMKVLWNTSNMFTNPRFVEGAATSPYADVFAYSAAQLKHSLEIGKRVGSENYVFWGGREGYESLWNTNMKQEQEHAAKIFHMAKDYANEIGFDAQMLLEPKPKEPTTHQYDFDAATTIAFMKEYDLDKDFKLNLEGNHANLAGHTYQHEIRVAREAGLLGSLDANQGDKLIGWDIDEYPSNLYETTAAMYEVVENGSIGPRGGLNFDAKPRRSAFAPEDLFLGHIVGMDSFAAGLRVAAAMKQDGFLDNLKADRYSSYKSGVGADIESGKADLKSLEAYAIDKPQSELIAATHSDHLEEIKDTINHYIIDTLSK train_WT_idx004400 train +d-alanine OC[C@H]1O[C@@](O)(CO)[C@@H](O)[C@@H]1O RHAGSAHTF train_WT_idx004401 train +d-alanine OC[C@H]1O[C@@](O)(CO)[C@@H](O)[C@@H]1O MAYFNDIAPIKYEGTKTKNMFAFRHYNPEEVVAGKTMEEQLHFALAFWHTITMDGSDPFGGATMERPWDLEGGSELDRAHRRVDAFFEIAEKLGVKYYCFHDIDIAPTGNSLKEFYANLDEITDHLLEKQKATGIKLLWNTANMFSNPRYMNGVSTSNRAEVFAYGAAQVKKGLELSKKLGGENYVFWGGREGYESLLNTDRGLEMDHMAKFFHLAIDYAKSINHLPIFLIEPKPKEPMTHQYDFDAATALAFLQKYDLDKYFKLNLETNHAWLVGHTFEHELNTARTFNALGSIDANQGNYLLGWDTDEFPTLVIDITLAMHQILLNGGLGKGGINFDAKVRRTSFKAEDLILAHIAGMDTYARALKGAAAIIEDKFLSDIVDERYTSYKNTEVGQSIENGTATFESLAAFALEHGDDIELDSNHLEYIKSVLNDYLV train_WT_idx004402 train +d-alanine [Mg+2] MSVQPTPADHFTFGLWTVGWTGADPFGVATRKNLDPVEAVHKLAELGAYGITFHDNDLIPFDATEAEREKILGDFNQALKDTGLKVPMVTTNLFSHPVFKDGGFTSNDRSIRRFALAKVLHNIDLAAEMGAETFVMWGGREGSEYDGSKDLAAALDRMREGVDTAAGYIKDKGYNLRIALEPKPNEPRGDIFLPTVGHGLAFIEQLEHGDIVGLNPETGHEQMAGLNFTHGIAQALWAEKLFHIDLNGQRGIKYDQDLVFGHGDLTSAFFTVDLLENGFPNGGPKYTGPRHFDYKPSRTDGYDGVWDSAKANMSMYLLLKERALAFRADPEVQEAMKTSGVFELGETTLNAGESAADLMNDSASFAGFDAEAAAERNFAFIRLNQLAIEHLLGSR train_WT_idx004405 train +d-alanine OCC1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O MSVQPTPADHFTFGLWTVGWTGADPFGVATRKNLDPVEAVHKLAELGAYGITFHDNDLIPFDATEAEREKILGDFNQALKDTGLKVPMVTTNLFSHPVFKDGGFTSNDRSIRRFALAKVLHNIDLAAEMGAETFVMWGGREGSEYDGSKDLAAALDRMREGVDTAAGYIKDKGYNLRIALEPKPNEPRGDIFLPTVGHGLAFIEQLEHGDIVGLNPETGHEQMAGLNFTHGIAQALWAEKLFHIDLNGQRGIKYDQDLVFGHGDLTSAFFTVDLLENGFPNGGPKYTGPRHFDYKPSRTDGYDGVWDSAKANMSMYLLLKERALAFRADPEVQEAMKTSGVFELGETTLNAGESAADLMNDSASFAGFDAEAAAERNFAFIRLNQLAIEHLLGSR train_WT_idx004408 train +d-alanine O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MAAGVPKIDALESLGNPLEDAKRAAAYRAVDENLKFDDHKIIGIGSGSTVVYVAERIGQYLHDPKFYEVASKFICIPTGFQSRNLILDNKLQLGSIEQYPRIDIAFDGADEVDENLQLIKGGGACLFQEKLVSTSAKTFIVVADSRKKSPKHLGKNWRQGVPIEIVPSSYVRVKNDLLEQLHAEKVDIRQGGSAKAGPVVTDNNNFIIDADFGEISDPRKLHREIKLLVGVVETGLFIDNASKAYFGNSDGSVEVTEK train_WT_idx004409 train +d-alanine O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MKKIAFGCDHVGFILKHEIVAHLVERGVEVIDKGTWSSERTDYPHYASQVALAVAGGEVDGGILICGTGVGISIAANKFAGIRAVVCSEPYSAQLSRQHNDTNVLAFGSRVVGLELAKMIVDAWLGAQYEGGRHQQRVEAITAIEQRRN train_WT_idx004410 train +d-alanine O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MASAAFSLLPSTSSTTFNRHATTKLLNLKFLHNHRNKPFFTTTIKSLSSPSPTPVLTQDDLKKLAAEKAVDSVKSGMVLGLGTGSTAAFAVSRIGELLSAGKLTNIVGIPTSKRTAEQAASLGIPLSVLDDHPRIDLAIDGADEVDPDLNLVKGRGGALLREKMVEAASDKFIVVVDDTKLVDGLGGSRLAMPVEVVQFCWKYNLKRLQEIFKELGCEAKLRMEGDSSPYVTDNSNYIVDLYFPTSIKDAEAAGREISALEGVVEHGLFLGMASEVIIAGKTGVSVKTK train_WT_idx004411 train +d-proline O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MTQDELKKAVGWAALQYVQPGTIVGVGTGSTAAHFIDALGTMKGQIEGAVSSSDASTEKLKSLGIHVFDLNEVDSLGIYVDGADEINGHMQMIKGGGAALTREKIIASVAEKFICIADASKQVDILGKFPLPVEVIPMARSAVARQLVKLGGRPEYRQGVVTDNGNVILDVHGMEILDPIAMENAINAIPGVVTVGLFANRGADVALIGTPDGVKTIVK train_WT_idx004413 train +d-proline O=P(O)(O)OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O MAALTRNPQFQKLQQWHREHGSELNLRHLFDTDKERFNHFSLTLNTNHGHILLDYSKNLVTEEVMHMLLDLAKSRGVEAARESMFNGEKINSTEDRAVLHVALRNRSNTPIVVDGKDVMPEVNKVLDKMKAFCQRVRSGDWKGYTGKTITDVINIGIGGSDLGPLMVTEALKPYSSGGPRVWFVSNIDGTHIAKTLACLNPESSLFIIASKTFTTQETITNAETAKDWFLLSAKDPSTVAKHFVALSTNTAKVKEFGIDPQNMFEFWDWVGGRYSLWSAIGLSIALHVGFDNFEQLLSGAHWMDQHFRTTPLEKNAPVLLAMLGIWYINCFGCETQAVLPYDQYLHRFAAYFQQGDMESNGKYITKSGARVDHQTGPIVWGEPGTNGQHAFYQLIHQGTKMIPCDFLIPVQTQHPIRKGLHHKILLANFLAQTEALMKGKSTEEARKELQAAGKSPEDLMKLLPHKVFEGNRPTNSIVFTKLTPFILGALIAMYEHKIFVQGVVWDINSFDQWGVELGKQLAKKIEPELDGSSPVTSHDSSTNGLINFIKQQREAKIQ train_WT_idx004414 train +d-proline O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MSNNSFTNFKLATELPAWSKLQKIYESQGKTLSVKQEFQKDAKRFEKLNKTFTNYDGSKILFDYSKNLVNDEIIAALIELAKEANVTGLRDAMFKGEHINSTEDRAVYHVALRNRANKPMYVDGVNVAPEVDSVLKHMKEFSEQVRSGEWKGYTGKKITDVVNIGIGGSDLGPVMVTEALKHYAGVLDVHFVSNIDGTHIAETLKVVDPETTLFLIASKTFTTAETITNANTAKNWFLSKTGNDPSHIAKHFAALSTNETEVAKFGIDTKNMFGFESWVGGRYSVWSAIGLSVALYIGYDNFEAFLKGAEAVDNHFTQTPLEDNIPLLGGLLSVWYNNFFGAQTHLVAPFDQYLHRFPAYLQQLSMESNGKSVTRGNVFTDYSTGSILFGEPATNAQHSFFQLVHQGTKLIPSDFILAAQSHNPIENKLHQKMLASNFFAQAEALMVGKDEEQVKAEGATGGLVPHKVFSGNRPTTSILAQKITPATLGALIAYYEHVTFTEGAIWNINSFDQWGVELGKVLAKVIGKELDNSSTISTHDASTNGLINQFKEWM train_WT_idx004415 train +o2 O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MAALTQNPQFKKLKTWYEQHGSDLNLRRLFEGDRDRFNRFSLNLNTNHGHILVDYSKNLVTETVMQMLVDVAKSRGVEAARERMFTGEKINFTEDRAVLHVALRNRSNAPILVDGKDVMPEVNRVLEKMKSFCQRVRSGEWKGYSGKAITDVINIGIGGSDLGPLMVTEALKPYSSEGPRVWFVSNIDGTHIAKTLATLNPESSLFIIASKTFTTQETITNAETAKEWFLLSAKDPSAVAKHFVALSTNTAKVKEFGIDPQNMFEFWDWVGGRYSLWSAIGLSIALHVGFDNFEQLLSGAHWMDQHFRTTPLEKNAPVLLALLGIWYINCFGCETHAMLPYDQYLHRFAAYFQQGDMESNGKYITKSGTRVNYQTGPIVWGEPGTNGQHAFYQLIHQGTKMIPCDFLIPVQSQHPIRNGLHHKILLANFLAQTEALMRGKSTEEARKELQAAGRSPEDFEKLLPHKVFEGNRPTNSIVFTKLTPFILGALIAMYEHKIFVQGIIWDINSFDQWGVELGKQLAKKIEPELDGSSPVTSHDSSTNGLINFIKQEREARS train_WT_idx004416 train +o2 O=C(CO)[C@H](O)[C@H](O)COP(=O)(O)O MAALTQNPQFKKLKTWYEQHGSDLNLRRLFEGDRDRFNRFSLNLNTNHGHILVDYSKNLVTETVMQMLVDVAKSRGVEAARERMFTGEKINFTEDRAVLHVALRNRSNAPILVDGKDVMPEVNRVLEKMKSFCQRVRSGEWKGYSGKAITDVINIGIGGSDLGPLMVTEALKPYSSEGPRVWFVSNIDGTHIAKTLATLNPESSLFIIASKTFTTQETITNAETAKEWFLLSAKDPSAVAKHFVALSTNTAKVKEFGIDPQNMFEFWDWVGGRYSLWSAIGLSIALHVGFDNFEQLLSGAHWMDQHFRTTPLEKNAPVLLALLGIWYINCFGCETHAMLPYDQYLHRFAAYFQQGDMESNGKYITKSGTRVNYQTGPIVWGEPGTNGQHAFYQLIHQGTKMIPCDFLIPVQSQHPIRNGLHHKILLANFLAQTEALMRGKSTEEARKELQAAGRSPEDFEKLLPHKVFEGNRPTNSIVFTKLTPFILGALIAMYEHKIFVQGIIWDINSFDQWGVELGKQLAKKIEPELDGSSPVTSHDSSTNGLINFIKQEREARS train_WT_idx004417 train +o2 O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MAALTQNPQFKKLKTWYEQHGSDLNLRRLFEGDRDRFNRFSLNLNTNHGHILVDYSKNLVTETVMQMLVDVAKSRGVEAARERMFTGEKINFTEDRAVLHVALRNRSNAPILVDGKDVMPEVNRVLEKMKSFCQRVRSGEWKGYSGKAITDVINIGIGGSDLGPLMVTEALKPYSSEGPRVWFVSNIDGTHIAKTLATLNPESSLFIIASKTFTTQETITNAETAKEWFLLSAKDPSAVAKHFVALSTNTAKVKEFGIDPQNMFEFWDWVGGRYSLWSAIGLSIALHVGFDNFEQLLSGAHWMDQHFRTTPLEKNAPVLLALLGIWYINCFGCETHAMLPYDQYLHRFAAYFQQGDMESNGKYITKSGTRVNYQTGPIVWGEPGTNGQHAFYQLIHQGTKMIPCDFLIPVQSQHPIRNGLHHKILLANFLAQTEALMRGKSTEEARKELQAAGRSPEDFEKLLPHKVFEGNRPTNSIVFTKLTPFILGALIAMYEHKIFVQGIIWDINSFDQWGVELGKQLAKKIEPELDGSSPVTSHDSSTNGLINFIKQEREARS train_WT_idx004418 train +d-phenylalanine O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MKYKEPFGVKLDFETGIIENAKKSVRRLSDMKGYFIDEEAWKKMVEEGDPVVYEVYAIEQEEKEGDLNFATTVLYPGKVGNEFFMTKGHYHSKIDRAEVYFALKGKGGMLLQTPEGEARFIEMEPGTIVYVPPYWAHRTINTGDKPFIFLALYPADAGHDYGTIAEKGFSKIVVEENGKVVVKDNPKWRM train_WT_idx004420 train +d-phenylalanine O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MLPTLPEYKALEAKYEQMKTFVMKEAFSKDPERFKKFSLQFEDIFVDYSKNLIDEETMKLLIKLCEAVHLKEKIEAEFTGVKINTTEKRAVLHTALRNRSNNPVLVDGKDVMPGVNAVLNKMGKFAEGVRNGSIKGYTGKEFTDIVNIGIGGSDLGPVMVTEALKYYQHERLTLHYVSNVDGTHMVEALKKCNPETTLFVICSKTFTTAETLMNAHSARKWFVEKTGNEEAVSKHFVAVSTNATEVSKFGINTDNMFEFWDWVGGRYSLWSAIGLTIMISIGEQGFLDLLSGAHAMDKHFRNTEFAHNIPVILAVLGVWYNNLYQAQSHAILPYDQYLHRFAAYFQQGDMESNGKRITKDGKVVNYTTGPIIWGEPGTNGQHAFYQLLHQGTKLIPADFIIPANSLNPIGKHHTVLLANFIAQTEALMMGKTEEQVIGELKATGMSDERIKELLPHKLFPGNRPTNSIVFKKMTPYVLGSLIAMYEHKIFVQGCIWNVNSFDQWGVELGKQLAKAVEKDLEAEGLVNKHDGSTSGLINLVKDMRKN train_WT_idx004421 train +d-phenylalanine C=C/C=C(/[O-])C(=O)O MPYVTVKMLEGRTDEQKRNLVEKVTEAVKETTGASEEKIVVFIEEMRKDHYAVAGKRLSDME train_WT_idx004422 train +d-phenylalanine O=C(O)/C(O)=C/c1ccccc1 MPYVTVKMLEGRTDEQKRNLVEKVTEAVKETTGASEEKIVVFIEEMRKDHYAVAGKRLSDME train_WT_idx004423 train +d-arginine O=C(O)C/C=C/C=C(\O)C(=O)O MPYVTVKMLEGRTDEQKRNLVEKVTEAVKETTGASEEKIVVFIEEMRKDHYAVAGKRLSDME train_WT_idx004424 train +fad O=C([O-])/C=C\C=C(\[O-])C(=O)O MPYVTVKMLEGRTDEQKRNLVEKVTEAVKETTGASEEKIVVFIEEMRKDHYAVAGKRLSDME train_WT_idx004425 train +o2 O=C([O-])/C=C\C=C(\[O-])C(=O)O MPIAQIHILEGRSDEQKETLIREVSEAISRSLDAPLTSVRVIITEMAKGHFGIGGELASKVRR train_WT_idx004426 train +o2 C=C/C=C(/O)C(=O)O MPFAQIYLLEGRTEDQKRAVIEKVTAALVEALDAPQANVRVWIHDMPKENWGIAGKSAKDLGR train_WT_idx004427 train +o2 C[C@]12CCC(=O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 MNTPEHMTAVVQRYVAALNAGDLDGIVALFADDATVEDPVGSEPRSGTAAIREFYANSLKLPLAVELTQEVRAVANEAAFAFTVSFEYQGRKTVVAPIDHFRFNGAGKVVSMRALFGEKNIHAGA train_WT_idx004428 train +d-glutamate Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C MSDFQREQRKNEHVEIAMAQSDAMHSDFDKMRFVHHSIPSINVNDIDLTSQTPDLTMTYPVYINAMTGGSEWTKNINEKLAVVARETGLAMAVGSTHAALRNPRMAETFTIARKMNPEGMIFSNVGADVPVEKALEAVELLEAQALQIHVNSPQELVMPEGNREFVTWLDNIASIVSRVSVPVIIKEVGFGMSKELMHDLQQIGVKYVDVSGKGGTNFVDIENERRANKDMDYLSSWGQSTVESLLETTAYQSEISVFASGGLRTPLDAIKSLALGAKATGMSRPFLNQVENNGIAHTVAYVESFIEHMKSIMTMLDAKNIDDLTQKQIVFSPEILSWIEQRNLNIHRG train_WT_idx004429 train +d-alanine [Mg+2] MSDFQREQRKNEHVEIAMAQSDAMHSDFDKMRFVHHSIPSINVNDIDLTSQTPDLTMTYPVYINAMTGGSEWTKNINEKLAVVARETGLAMAVGSTHAALRNPRMAETFTIARKMNPEGMIFSNVGADVPVEKALEAVELLEAQALQIHVNSPQELVMPEGNREFVTWLDNIASIVSRVSVPVIIKEVGFGMSKELMHDLQQIGVKYVDVSGKGGTNFVDIENERRANKDMDYLSSWGQSTVESLLETTAYQSEISVFASGGLRTPLDAIKSLALGAKATGMSRPFLNQVENNGIAHTVAYVESFIEHMKSIMTMLDAKNIDDLTQKQIVFSPEILSWIEQRNLNIHRG train_WT_idx004430 train +d-alanine CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3 MTTNAGPLHPYWPQHLRLDNFVPNDRPTWHILAGLFSVTGVLVVTTWLLSGRAAVVPLGTWRRLSLCWFAVCGFIHLVIEGWFVLYYEDLLGDQAFLSQLWKEYAKGDSRYILGDNFTVCMETITACLWGPLSLWVVIAFLRQHPLRFILQLVVSVGQIYGDVLYFLTEHRDGFQHGELGHPLYFWFYFVFMNALWLVLPGVLVLDAVKHLTHAQSTLDAKATKAKSKKN train_WT_idx004431 train +d-alanine C[C@H](CCCN(C)C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C MTTNAGPLHPYWPQHLRLDNFVPNDRPTWHILAGLFSVTGVLVVTTWLLSGRAAVVPLGTWRRLSLCWFAVCGFIHLVIEGWFVLYYEDLLGDQAFLSQLWKEYAKGDSRYILGDNFTVCMETITACLWGPLSLWVVIAFLRQHPLRFILQLVVSVGQIYGDVLYFLTEHRDGFQHGELGHPLYFWFYFVFMNALWLVLPGVLVLDAVKHLTHAQSTLDAKATKAKSKKN train_WT_idx004432 train +d-proline O=C(O)/C=C(/CC(=O)O)C(=O)O MFPRLPTLALGALLLASTPLLAAQPVTTLTVLSSGGIMGTIREVAPAYEKATGVKLDIAAAPSMGDTPQAIPNRLARNEPADVVLMVGSALDKLVASGQVAKDSRVDLGQSFIAMAVRQGAPKPDISNMDAFKQTLEKAQSVAYSDSASGVYLSRILFPRMQLDKSFMAKARMIPAEPVGAVVARGEAQLGFQQLSELKAVPGIDIVGLIPDQAQKMTLYSGAMVSKSQHPEAARALLQYLASKDAAKAIEDSGLKPVPAQP train_WT_idx004433 train +d-asparagine CC/C=C/CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MALAAARRVLLQAGSRLGRRGAVDGARRFSNKRVLVEKEGEAGIAVMKFKNPPVNSLSLEFLTEFVISLEKLENDKSIRGVILTSERPGIFSAGLDLMEMYGRNPAHYAEYWKAVQELWLRLYLSNLTLISAINGASPAGGCLMALTCDYRIMADNSKYTIGLNESLLGIVAPFWLKDNYVNTIGHRAAERALQLGTLFPPAEALKVGLVDEVVPEDQVHSKARSVMAKWFTIPDHSRQLTKSMMRKATADNLIKQREADIQNFTSFISRDSIQKSLHVYLEKLKQKKG train_WT_idx004434 train +d-glutamine CCCC/C=C/CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MALAAARRVLLQAGSRLGRRGAVDGARRFSNKRVLVEKEGEAGIAVMKFKNPPVNSLSLEFLTEFVISLEKLENDKSIRGVILTSERPGIFSAGLDLMEMYGRNPAHYAEYWKAVQELWLRLYLSNLTLISAINGASPAGGCLMALTCDYRIMADNSKYTIGLNESLLGIVAPFWLKDNYVNTIGHRAAERALQLGTLFPPAEALKVGLVDEVVPEDQVHSKARSVMAKWFTIPDHSRQLTKSMMRKATADNLIKQREADIQNFTSFISRDSIQKSLHVYLEKLKQKKG train_WT_idx004435 train +d-methionine CCCC/C=C/CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MAEYLRLPHSLAMIRLCNPPVNAVSPTVIREVRNGLQKAGSDHTVKAIVICGANGNFCAGADIHGFSAFTPGLALGSLVDEIQRYQKPVLAAIQGVALGGGLELALGCHYRIANAKARVGLPEVTLGILPGARGTQLLPRVVGVPVALDLITSGKYLSADEALRLGILDAVVKSDPVEEAIKFAQKIIDKPIEPRRIFNKPVPSLPNMDSVFAEAIAKVRKQYPGVLAPETCVRSIQASVKHPYEVGIKEEEKLFMYLRASGQAKALQYAFFAEKSANKWSTPSGASWKTASAQPVSSVGVLGLGTMGRGIAISFARVGISVVAVESDPKQLDAAKKIITFTLEKEASRAHQNGQASAKPKLRFSSSTKELSTVDLVVEAVFEDMNLKKKVFAELSALCKPGAFLCTNTSALNVDDIASSTDRPQLVIGTHFFSPAHVMRLLEVIPSRYSSPTTIATVMSLSKKIGKIGVVVGNCYGFVGNRMLAPYYNQGFFLLEEGSKPEDVDGVLEEFGFKMGPFRVSDLAGLDVGWKIRKGQGLTGPSLPPGTPVRKRGNSRYSPLGDMLCEAGRFGQKTGKGWYQYDKPLGRIHKPDPWLSTFLSQYREVHHIEQRTISKEEILERCLYSLINEAFRILEEGMAARPEHIDVIYLHGYGWPRHKGGPMFYAASVGLPTVLEKLQKYYRQNPDIPQLEPSDYLRRLVAQGSPPLKEWQSLAGPHGSKL train_WT_idx004436 train +d-alanine CC/C=C\CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MALAAARRVLLQAGSRLGRRGAVDGARRFSNKRVLVEKEGEAGIAVMKFKNPPVNSLSLEFLTEFVISLEKLENDKSIRGVILTSERPGIFSAGLDLMEMYGRNPAHYAEYWKAVQELWLRLYLSNLTLISAINGASPAGGCLMALTCDYRIMADNSKYTIGLNESLLGIVAPFWLKDNYVNTIGHRAAERALQLGTLFPPAEALKVGLVDEVVPEDQVHSKARSVMAKWFTIPDHSRQLTKSMMRKATADNLIKQREADIQNFTSFISRDSIQKSLHVYLEKLKQKKG train_WT_idx004438 train +d-alanine CCCC/C=C\CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MALAAARRVLLQAGSRLGRRGAVDGARRFSNKRVLVEKEGEAGIAVMKFKNPPVNSLSLEFLTEFVISLEKLENDKSIRGVILTSERPGIFSAGLDLMEMYGRNPAHYAEYWKAVQELWLRLYLSNLTLISAINGASPAGGCLMALTCDYRIMADNSKYTIGLNESLLGIVAPFWLKDNYVNTIGHRAAERALQLGTLFPPAEALKVGLVDEVVPEDQVHSKARSVMAKWFTIPDHSRQLTKSMMRKATADNLIKQREADIQNFTSFISRDSIQKSLHVYLEKLKQKKG train_WT_idx004440 train +d-phenylalanine CCCC/C=C\CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MAEYLRLPHSLAMIRLCNPPVNAVSPTVIREVRNGLQKAGSDHTVKAIVICGANGNFCAGADIHGFSAFTPGLALGSLVDEIQRYQKPVLAAIQGVALGGGLELALGCHYRIANAKARVGLPEVTLGILPGARGTQLLPRVVGVPVALDLITSGKYLSADEALRLGILDAVVKSDPVEEAIKFAQKIIDKPIEPRRIFNKPVPSLPNMDSVFAEAIAKVRKQYPGVLAPETCVRSIQASVKHPYEVGIKEEEKLFMYLRASGQAKALQYAFFAEKSANKWSTPSGASWKTASAQPVSSVGVLGLGTMGRGIAISFARVGISVVAVESDPKQLDAAKKIITFTLEKEASRAHQNGQASAKPKLRFSSSTKELSTVDLVVEAVFEDMNLKKKVFAELSALCKPGAFLCTNTSALNVDDIASSTDRPQLVIGTHFFSPAHVMRLLEVIPSRYSSPTTIATVMSLSKKIGKIGVVVGNCYGFVGNRMLAPYYNQGFFLLEEGSKPEDVDGVLEEFGFKMGPFRVSDLAGLDVGWKIRKGQGLTGPSLPPGTPVRKRGNSRYSPLGDMLCEAGRFGQKTGKGWYQYDKPLGRIHKPDPWLSTFLSQYREVHHIEQRTISKEEILERCLYSLINEAFRILEEGMAARPEHIDVIYLHGYGWPRHKGGPMFYAASVGLPTVLEKLQKYYRQNPDIPQLEPSDYLRRLVAQGSPPLKEWQSLAGPHGSKL train_WT_idx004441 train +d-serine N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MPAHSLVMSSPALPAFLLCSTLLVIKMYVVAIITGQVRLRKKAFANPEDALRHGGPQYCRSDPDVERCLRAHRNDMETIYPFLFLGFVYSFLGPNPFVAWMHFLVFLVGRVAHTVAYLGKLRAPIRSVTYTLAQLPCASMALQILWEAARHL train_WT_idx004443 train +d-alanine O=C([O-])COP(=O)([O-])[O-] MAAYRLVLVRHGESAWNLENRFCGWYDADLSPAGQQEARRGGEALRDAGYEFDICFTSVQKRAIRTLWNVLDAIDQMWLPVVRTWRLNERHYGALTGLNKAETAAKHGEAQVKIWRRSFDIPPPPMQSDHPFFSTISKDRRYADLTEDQLPTCESLKDTIARALPFWNEEIVPQIKEGKRVLIAAHGNSLRGIVKHLEGMSEEAIMELNLPTGIPIVYELDKNLKPIKPMQFLGDEETVRKAMEAVAAQGKVKK train_WT_idx004446 train +d-phenylalanine O=C(O)C(O)COP(=O)(O)O MAAYRLVLVRHGESAWNLENRFCGWYDADLSPAGQQEARRGGEALRDAGYEFDICFTSVQKRAIRTLWNVLDAIDQMWLPVVRTWRLNERHYGALTGLNKAETAAKHGEAQVKIWRRSFDIPPPPMQSDHPFFSTISKDRRYADLTEDQLPTCESLKDTIARALPFWNEEIVPQIKEGKRVLIAAHGNSLRGIVKHLEGMSEEAIMELNLPTGIPIVYELDKNLKPIKPMQFLGDEETVRKAMEAVAAQGKVKK train_WT_idx004448 train +d-phenylalanine O=C(O)[C@@H](COP(=O)(O)O)OP(=O)(O)O MAVTKLVLVRHGESQWNKENRFTGWYDVDLSEKGVSEAKAAGKLLKEEGYSFDFAYTSVLKRAIHTLWNVLDELDQAWLPVEKSWKLNERHYGALQGLNKAETAEKYGDEQVKQWRRGFAVTPPELTKDDERYPGHDPRYAKLSEKELPLTESLALTIDRVIPYWNETILPRMKSGERVIIAAHGNSLRALVKYLDNMSEEEILELNIPTGVPLVYEFDENFKPLKRYYLGNADEIAAKAAAVANQGKAK train_WT_idx004449 train +d-serine O=C(O)[C@H](O)COP(=O)(O)O MLVSKKPMVLVILDGYGYREEQQDNAIFSAKTPVMDALWANRPHTLIDASGLEVGLPDRQMGNSEVGHVNLGAGRIVYQDLTRLDVEIKDRAFFANPVLTGAVDKAKNAGKAVHIMGLLSAGGVHSHEDHIMAMVELAAERGAEKIYLHAFLDGRDTPPRSAESSLKKFEEKFAALGKGRVASIIGRYYAMDRDNRWDRVEKAYDLLTLAQGEFQADTAVAGLQAAYARDENDEFVKATVIRAEGQPDAAMEDGDALIFMNFRADRAREITRAFVNADFDGFARKKVVNVDFVMLTEYAADIKTAVAYPPASLVNTFGEWMAKNDKTQLRISETEKYAHVTFFFNGGVEESFKGEDRILINSPKVATYDLQPEMSSAELTEKLVAAIKSGKYDTIICNYPNGDMVGHTGVMEAAVKAVEALDHCVEEVAKAVESVGGQLLITADHGNAEQMRDPATGQAHTAHTNLPVPLIYVGDKNVKAVEGGKLSDIAPTMLSLMGMEIPQEMTGKPLFIVE train_WT_idx004451 train +d-serine O=C(O)[C@@H](CO)OP(=O)(O)O MLVSKKPMVLVILDGYGYREEQQDNAIFSAKTPVMDALWANRPHTLIDASGLEVGLPDRQMGNSEVGHVNLGAGRIVYQDLTRLDVEIKDRAFFANPVLTGAVDKAKNAGKAVHIMGLLSAGGVHSHEDHIMAMVELAAERGAEKIYLHAFLDGRDTPPRSAESSLKKFEEKFAALGKGRVASIIGRYYAMDRDNRWDRVEKAYDLLTLAQGEFQADTAVAGLQAAYARDENDEFVKATVIRAEGQPDAAMEDGDALIFMNFRADRAREITRAFVNADFDGFARKKVVNVDFVMLTEYAADIKTAVAYPPASLVNTFGEWMAKNDKTQLRISETEKYAHVTFFFNGGVEESFKGEDRILINSPKVATYDLQPEMSSAELTEKLVAAIKSGKYDTIICNYPNGDMVGHTGVMEAAVKAVEALDHCVEEVAKAVESVGGQLLITADHGNAEQMRDPATGQAHTAHTNLPVPLIYVGDKNVKAVEGGKLSDIAPTMLSLMGMEIPQEMTGKPLFIVE train_WT_idx004452 train +d-serine O=C(O)[C@H](O)COP(=O)(O)O MSEVKNRVCLVVIDGWGISNESKGNAILNAKTPVMDELCALNSHPIEAHGLHVGLPEGLMGNSEVGHLNIGAGRVVYQDIVRINLAVKNKTLVENKHLKEAAERAIKGNGRIHLCGLVSDGGVHSHIDHLFALITALKQLKVPQLYIHFFGDGRDTSPTSGVGFLQQLIDFVNKEQYGEIATIVGRYYAMDRDKRWERIRVCYDALIAGVGEKTTIDKAIDVIKGRYAKDETDEFLKPIILSDKGRTKDGDTLIFFDYRADRMREITECMGMERYKDLKSDIKHPKDMQVIGMTQYKAEFTFPALFPPESHKNVLAEWLSVKGLTQFHCAETEKYAHVTFFFNGGVEKQFENEERCLVPSPKVATYDLEPAMSSAGVADKMIEQLNRKAHAFIMCNFAPPDMVGHTGVYEAAVKAVEATDIAIGRIYEACKKNDYVLMVTADHGNAEKMIAPDGGKHTAHTCNLVPFTCSSLKFKFMDKLPDREMALCDVAPTVLKVLGLPLPSEMTGKPVVIEV train_WT_idx004453 train +d-serine [Mg+2] MSTAKAPTLPASIFRAYDIRGVVGDTLTAETAYWIGRAIGSESLARGEPCVAVGRDGRLSGPELVKQLIQGLVDCGCQVSDVGMVPTPVLYYAANVLEGKSGVMLTGSHNPPDYNGFKIVVAGETLANEQIQALRERIEKNDLASGVGSVEQVDILPRYFKQIRDDIAMAKPMKVVVDCGNGVAGVIAPQLIEALGCSVIPLYCEVDGNFPNHHPDPGKPENLKDLIAKVKAENADLGLAFDGDGDRVGVVTNTGTIIYPDRLLMLFAKDVVSRNPGADIIFDVKCTRRLIALISGYGGRPVMWKTGHSLIKKKMKETGALLAGEMSGHVFFKERWFGFDDGIYSAARLLEILSQDQRDSEHVFSAFPSDISTPEINITVTEDSKFAIIEALQRDAQWGEGNITTLDGVRVDYPKGWGLVRASNTTPVLVLRFEADTEEELERIKTVFRNQLKAVDSSLPVPF train_WT_idx004454 train +d-serine O=C[C@H](OP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MPSISPFAGKPVDPDRLVNIDALLDAYYTRKPDPAIATQRVAFGTSGHRGSSLTTSFNENHILSISQAIADYRKGAGITGPLFIGIDTHALSRPALKSALEVFAANGVEVRIDAQDGYTPTPVISHAILTYNRDRSSDLADGVVITPSHNPPEDGGYKYNPPHGGPADTDITKVVETAANDYMAKKMEGVKRVSFEDALKAPTTKRHDYITPYVDDLAAVVDMDVIRESGVSIGIDPLGGAAVDYWQPIIDKYGINATIVSKEVDPTFRFMTADWDGQIRMDCSSPYAMARLVGMKDKFDIAFANDTDADRHGIVSGKYGLMNPNHYLAVAIEYLFNNRENWNASAGVGKTVVSSSMIDRVAKEIGRKLVEVPVGFKWFVDGLYNGTLGFGGEESAGASFLRRAGTVWSTDKDGIILGLLAAEITARTKRTPGAAYEDMTRRLGTPYYARIDAPADPEQKAILKNLSPEQIGMTELAGEPILSTLTNAPGNGAAIGGLKVSAKDGWFAARPSGTENVYKIYAESFKSAAHLKAIQTEAQDAISALFAKAAQKNAG train_WT_idx004455 train +d-serine O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O MPSISPFAGKPVDPDRLVNIDALLDAYYTRKPDPAIATQRVAFGTSGHRGSSLTTSFNENHILSISQAIADYRKGAGITGPLFIGIDTHALSRPALKSALEVFAANGVEVRIDAQDGYTPTPVISHAILTYNRDRSSDLADGVVITPSHNPPEDGGYKYNPPHGGPADTDITKVVETAANDYMAKKMEGVKRVSFEDALKAPTTKRHDYITPYVDDLAAVVDMDVIRESGVSIGIDPLGGAAVDYWQPIIDKYGINATIVSKEVDPTFRFMTADWDGQIRMDCSSPYAMARLVGMKDKFDIAFANDTDADRHGIVSGKYGLMNPNHYLAVAIEYLFNNRENWNASAGVGKTVVSSSMIDRVAKEIGRKLVEVPVGFKWFVDGLYNGTLGFGGEESAGASFLRRAGTVWSTDKDGIILGLLAAEITARTKRTPGAAYEDMTRRLGTPYYARIDAPADPEQKAILKNLSPEQIGMTELAGEPILSTLTNAPGNGAAIGGLKVSAKDGWFAARPSGTENVYKIYAESFKSAAHLKAIQTEAQDAISALFAKAAQKNAG train_WT_idx004456 train +fad O=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O)O)[C@H](O)[C@@H](O)[C@@H]1O MKLQGVIFDLDGVITDTAHLHFQAWQQIAAEIGISIDAQFNESLKGISRDESLRRILQHGGKEGDFNSQERAQLAYRKNLLYVHSLRELTVNAVLPGIRSLLADLRAQQISVGLASVSLNAPTILAALELREFFTFCADASQLKNSKPDPEIFLAACAGLGVPPQACIGIEDAQAGIDAINASGMRSVGIGAGLTGAQLLLPSTESLTWPRLSAFWQNV train_WT_idx004460 train +fad O=P(O)(O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O MSTAKAPTLPASIFRAYDIRGVVGDTLTAETAYWIGRAIGSESLARGEPCVAVGRDGRLSGPELVKQLIQGLVDCGCQVSDVGMVPTPVLYYAANVLEGKSGVMLTGSHNPPDYNGFKIVVAGETLANEQIQALRERIEKNDLASGVGSVEQVDILPRYFKQIRDDIAMAKPMKVVVDCGNGVAGVIAPQLIEALGCSVIPLYCEVDGNFPNHHPDPGKPENLKDLIAKVKAENADLGLAFDGDGDRVGVVTNTGTIIYPDRLLMLFAKDVVSRNPGADIIFDVKCTRRLIALISGYGGRPVMWKTGHSLIKKKMKETGALLAGEMSGHVFFKERWFGFDDGIYSAARLLEILSQDQRDSEHVFSAFPSDISTPEINITVTEDSKFAIIEALQRDAQWGEGNITTLDGVRVDYPKGWGLVRASNTTPVLVLRFEADTEEELERIKTVFRNQLKAVDSSLPVPF train_WT_idx004461 train +d-histidine O=P([O-])([O-])OC[C@H]1O[C@H](OP(=O)([O-])[O-])[C@@H](O)[C@@H](O)[C@@H]1O MAVTAQAARRKERVLCLFDVDGTLTPARQKIDPEVAAFLQKLRSRVQIGVVGGSDYCKIAEQLGDGDEVIEKFDYVFAENGTVQYKHGRLLSKQTIQNHLGEELLQDLINFCLSYMALLRLPKKRGTFIEFRNGMLNISPIGRSCTLEERIEFSELDKKEKIREKFVEALKTEFAGKGLRFSRGGMISFDVFPEGWDKRYCLDSLDQDSFDTIHFFGNETSPGGNDFEIFADPRTVGHSVVSPQDTVQRCREIFFPETAHEA train_WT_idx004462 train +serotonin O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O MAAPGPALCLFDVDGTLTAPRQKITKEMDDFLQKLRQKIKIGVVGGSDFEKVQEQLGNDVVEKYDYVFPENGLVAYKDGKLLCRQNIQSHLGEALIQDLINYCLSYIAKIKLPKKRGTFIEFRNGMLNVSPIGRSCSQEERIEFYELDKKENIRQKFVADLRKEFAGKGLTFSIGGQISFDVFPDGWDKRYCLRHVENDGYKTIYFFGDKTMPGGNDHEIFTDPRTMGYSVTAPEDTRRICELLFS train_WT_idx004463 train +serotonin O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O MAAPGPALCLFDVDGTLTAPRQKITKEMDDFLQKLRQKIKIGVVGGSDFEKVQEQLGNDVVEKYDYVFPENGLVAYKDGKLLCRQNIQSHLGEALIQDLINYCLSYIAKIKLPKKRGTFIEFRNGMLNVSPIGRSCSQEERIEFYELDKKENIRQKFVADLRKEFAGKGLTFSIGGQISFDVFPDGWDKRYCLRHVENDGYKTIYFFGDKTMPGGNDHEIFTDPRTMGYSVTAPEDTRRICELLFS train_WT_idx004464 train +serotonin C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O MQSLTTALENLLRHLSQEIPATPGIRVIDIPFPLKDAFDALSWLASQQTYPQFYWQQRNGDEEAVVLGAITRFTSLDQAQRFLRQHPEHADLRIWGLNAFDPSQGNLLLPRLEWRRCGGKATLRLTLFSESSLQHDAIQAKEFIATLVSIKPLPGLHLTTTREQHWPDKTGWTQLIELATKTIAEGELDKVVLARATDLHFASPVNAAAMMAASRRLNLNCYHFYMAFDGENAFLGSSPERLWRRRDKALRTEALAGTVANNPDDKQAQQLGEWLMADDKNQRENMLVVEDICQRLQADTQTLDVLPPQVLRLRKVQHLRRCIWTSLNKADDVICLHQLQPTAAVAGLPRDLARQFIARHEPFTREWYAGSAGYLSLQQSEFCVSLRSAKISGNVVRLYAGAGIVRGSDPEQEWQEIDNKAAGLRTLLQME train_WT_idx004465 train +serotonin C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O MDTSLAEEVQQTMATLAPNRFFFMSPYRSFTTSGCFARFDEPAVNGDSPDSPFQQKLAALFADAKAQGIKNPVMVGAIPFDPRQPSSLYIPESWQSFSRQEKQASARRFTRSQSLNVVERQAIPEQTTFEQMVARAAALTATPQVDKVVLSRLIDITTDAAIDSGVLLERLIAQNPVSYNFHVPLADGGVLLGASPELLLRKDGERFSSIPLAGSARRQPDEVLDREAGNRLLASEKDRHEHELVTQAMKEVLRERSSELHVPSSPQLITTPTLWHLATPFEGKANSQENALTLACLLHPTPALSGFPHQAATQVIAELEPFDRELFGGIVGWCDSEGNGEWVVTIRCAKLRENQVRLFAGAGIVPASSPLGEWRETGVKLSTMLNVFGLH train_WT_idx004466 train +serotonin N[C@@H](CCC(=O)O)C(=O)O MELKNKKWTDEEFFKQREEVLKQWPTGKEVDLQEAVDYLKKVPTEKNFADKLVRAKEAGITLAQPRAGVALLDEHINLLRYLQDEGGADLLPSTIDAYTRQNRYEECEIGIKESEKAGRSLLNGFPGVNHGVKGCRKVLESVNLPLQARHGTPDSRLLAEIIHAGGWTSNEGGGISYNIPYAKSVPIDKCLKDWQYCDRLVGFYEEQGVHINREPFGPLTGTLVPPSMSNAVGITEALLAAEQGVKNITVGYGECGNMLQDIAALRCLEEQTNEYLKAYGYNDVFVTTVFHQWMGGFPQDESKAFGVIVTATTIASLAGATKVIVKTPHEAIGIPTKEANASGIKATKMALNMLEGQRMPMSKELETEMAIIKAETKCILDKMFELGKGDLAVGTVKAFETGVMDIPFGPSKYNAGKMMPVRDNLGCVRYLEFGNVPFTEELKNYNRERLAERAKFEGREVSFQMVIDDIFAVGKGRLIGRPENK train_WT_idx004467 train +serotonin N[C@@H](CCC(=O)O)C(=O)O MEKKTIVLGVIGSDCHAVGNKILDHAFTNAGFNVVNIGVLSPQEVFIKAAIETKADAILLSSLYGQGEIDCKGLRQKCDEAGLEGILLYVGGNIVVGKQHWPDVEKRFKDMGYDRVYAPGTPPEVGIADLKKDLNIE train_WT_idx004470 train +serotonin CC1=C2N=C(C=C3N=C(C(C)=C4N[C@@](C)([C@@H]5N=C1[C@](C)(CCC(O)=NC[C@@H](C)OP(=O)(O)O[C@H]1[C@@H](O)[C@@H]([n+]6c[nH]c7cc(C)c(C)cc76)O[C@@H]1CO)[C@H]5CC(=N)O)[C@@](C)(CC(=N)O)[C@@H]4CCC(=N)[O-])[C@@](C)(CC(=N)O)[C@@H]3CCC(=N)[O-])C(C)(C)[C@@H]2CCC(=N)[O-].[CH2-][C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O.[Co+3] MIHAGTRPLRVLVTKIGLDGHDRGSRIVAAYLRDAGMEVIYTPPWQTIPGVVKLATEEDVDVIGISSLATDHLIVPKMMEALRAAGLGHVGVVVGGIVPEAEQSALAAAGVSRVFGPGAAREEIVECVTALGQKSRAERVDDYSEANP train_WT_idx004471 train +serotonin CC1=C2N=C(C=C3N=C(C(C)=C4N[C@@](C)([C@@H]5N=C1[C@](C)(CCC(O)=NC[C@@H](C)OP(=O)(O)O[C@H]1[C@@H](O)[C@@H]([n+]6c[nH]c7cc(C)c(C)cc76)O[C@@H]1CO)[C@H]5CC(=N)O)[C@@](C)(CC(=N)O)[C@@H]4CCC(=N)[O-])[C@@](C)(CC(=N)O)[C@@H]3CCC(=N)[O-])C(C)(C)[C@@H]2CCC(=N)[O-].[CH2-][C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@@H](O)[C@H]1O.[Co+3] MNQAAVQLPLPGFEQASGQWRSDYSRQVAGEKPVRNRSGIEVQPLYSPRDWAGERYLDDLGFPGQYPFTRGIYPSMHRGRTWTQRQLIGLGTPQDYNVRVRRIIDAGATAISLLPCCSGFRGIDCDEVDPVLLGTCGTVVNTTDHMDAALDGVPLGTISTAMNDPSPFTLLAFTLGVARRRGIDWRSITGTSNQSDYISHFIANHQFYRLSLPGSRRVLLDHIEFCRRALPNWNPLSVVGQHMQQAGATPAETMGFTLSSAIQYAQDCIERGMDVDDVLRRFTFFFDISISFFEEIAKFRAGRRIWARIARERLGAKDPACWRFKFHGQTSGVDLTQQQPLNNIARVSVQAMAGILSGLQSMHTDAYDEAIACPSEETARIAVATQNILRDEAQLCAVIDPLGGSYYVERLTDQMEAEIEAVIARIDAAGGMYKAAEVGLVQTMIGESALAFQEQLETGERKIVGVNCYQVEEDPTIPPAERPDPEAMERHVERFKVFKRERSQDAVARALDALARAANSERENVFEKVVEAAEAGVTHGEMVGCLRRELGFGHPLIIA train_WT_idx004472 train +tryptamine CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C MAEQLVEAPAYARTLDRAVEYLLSCQKDEGYWWGPLLSNVTMEAEYVLLCHILDRVDRDRMEKIRRYLLHEQREDGTWALYPGGPPDLDTTIEAYVALKYIGMSRDEEPMQKALRFIQSQGGIESSRVFTRMWLALVGEYPWEKVPMVPPEIMFLGKRMPLNIYEFGSWARATVVALSIVMSRQPVFPLPERARVPELYETDVPPRRRGAKGGGGWIFDALDRALHGYQKLSVHPFRRAAEIRALDWLLERQAGDGSWGGIQPPWFYALIALKILDMTQHPAFIKGWEGLELYGVELDYGGWMFQASISPVWDTGLAVLALRAAGLPADHDRLVKAGEWLLDRQITVPGDWAVKRPNLKPGGFAFQFDNVYYPDVDDTAVVVWALNTLRLPDERRRRDAMTKGFRWIVGMQSSNGGWGAYDVDNTSDLPNHIPFCDFGEVTDPPSEDVTAHVLECFGSFGYDDAWKVIRRAVEYLKREQKPDGSWFGRWGVNYLYGTGAVVSALKAVGIDTREPYIQKALDWVEQHQNPDGGWGEDCRSYEDPAYAGKGASTPSQTAWALMALIAGGRAESEAARRGVQYLVETQRPDGGWDEPYYTGTGFPGDFYLGYTMYRHVFPTLALGRYKQAIERR train_WT_idx004473 train +riboflavin-5-phosphate O=C(O)Nc1cncn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O MSSRNNPARVAIVMGSKSDWATMQFAAEIFEILNVPHHVEVVSAHRTPDKLFSFAESAEENGYQVIIAGAGGAAHLPGMIAAKTLVPVLGVPVQSAALSGVDSLYSIVQMPRGIPVGTLAIGKAGAANAALLAAQILATHDKELHQRLNDWRKAQTDEVLENPDPRGAA train_WT_idx004474 train +methylamine C[C@H](C(=O)O)C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MLRAKNQLFLLSPHYLRQVKESSGSRLIQQRLLHQQQPLHPEWAALAKKQLKGKNPEDLIWHTPEGISIKPLYSKRDTMDLPEELPGVKPFTRGPYPTMYTFRPWTIRQYAGFSTVEESNKFYKDNIKAGQQGLSVAFDLATHRGYDSDNPRVRGDVGMAGVAIDTVEDTKILFDGIPLEKMSVSMTMNGAVIPVLANFIVTGEEQGVPKEKLTGTIQNDILKEFMVRNTYIFPPEPSMKIIADIFEYTAKHMPKFNSISISGYHMQEAGADAILELAYTLADGLEYSRTGLQAGLTIDEFAPRLSFFWGIGMNFYMEIAKMRAGRRLWAHLIEKMFQPKNSKSLLLRAHCQTSGWSLTEQDPYNNIVRTAIEAMAAVFGGTQSLHTNSFDEALGLPTVKSARIARNTQIIIQEESGIPKVADPWGGSYMMECLTNDVYDAALKLINEIEEMGGMAKAVAEGIPKLRIEECAARRQARIDSGSEVIVGVNKYQLEKEDAVEVLAIDNTSVRNRQIEKLKKIKSSRDQALAERCLAALTECAASGDGNILALAVDASRARCTVGEITDALKKVFGEHKANDRMVSGAYRQEFGESKEITSAIKRVHKFMEREGRRPRLLVAKMGQDGHDRGAKVIATGFADLGFDVDIGPLFQTPREVAQQAVDADVHAVGISTLAAGHKTLVPELIKELNSLGRPDILVMCGGVIPPQDYEFLFEVGVSNVFGPGTRIPKAAVQVLDDIEKCLEKKQQSV train_WT_idx004475 train +methylamine CC(C(=O)O)C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MLRAKNQLFLLSPHYLRQVKESSGSRLIQQRLLHQQQPLHPEWAALAKKQLKGKNPEDLIWHTPEGISIKPLYSKRDTMDLPEELPGVKPFTRGPYPTMYTFRPWTIRQYAGFSTVEESNKFYKDNIKAGQQGLSVAFDLATHRGYDSDNPRVRGDVGMAGVAIDTVEDTKILFDGIPLEKMSVSMTMNGAVIPVLANFIVTGEEQGVPKEKLTGTIQNDILKEFMVRNTYIFPPEPSMKIIADIFEYTAKHMPKFNSISISGYHMQEAGADAILELAYTLADGLEYSRTGLQAGLTIDEFAPRLSFFWGIGMNFYMEIAKMRAGRRLWAHLIEKMFQPKNSKSLLLRAHCQTSGWSLTEQDPYNNIVRTAIEAMAAVFGGTQSLHTNSFDEALGLPTVKSARIARNTQIIIQEESGIPKVADPWGGSYMMECLTNDVYDAALKLINEIEEMGGMAKAVAEGIPKLRIEECAARRQARIDSGSEVIVGVNKYQLEKEDAVEVLAIDNTSVRNRQIEKLKKIKSSRDQALAERCLAALTECAASGDGNILALAVDASRARCTVGEITDALKKVFGEHKANDRMVSGAYRQEFGESKEITSAIKRVHKFMEREGRRPRLLVAKMGQDGHDRGAKVIATGFADLGFDVDIGPLFQTPREVAQQAVDADVHAVGISTLAAGHKTLVPELIKELNSLGRPDILVMCGGVIPPQDYEFLFEVGVSNVFGPGTRIPKAAVQVLDDIEKCLEKKQQSV train_WT_idx004476 train +l-proline C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O MMIRGIRGATTVERDTEEEILQKTKQLLEKIIEENHTKPEDVVQMLLSATPDLHAVFPAKAVRELSGWQYVPVTCMQEMDVTGGLKKCIRVMMTVQTDVPQDQIRHVYLEKVVVLRPDLSLTKNTEL train_WT_idx004479 train +l-proline OCC(O)CO MTSENPLLALREKISALDEKLLALLAERRELAVEVGKAKLLSHRPVRDIDRERDLLERLITLGKAHHLDAHYITRLFQLIIEDSVLTQQALLQQHLNKINPHSARIAFLGPKGSYSHLAARQYAARHFEQFIESGCAKFADIFNQVETGQADYAVVPIENTSSGAINDVYDLLQHTSLSIVGEMTLTIDHCLLVSGTTDLSTINTVYSHPQPFQQCSKFLNRYPHWKIEYTESTSAAMEKVAQAKSPHVAALGSEAGGTLYGLQVLERIEANQRQNFTRFVVLARKAINVSDQVPAKTTLLMATGQQAGALVEALLVLRNHNLIMTRLESRPIHGNPWEEMFYLDIQANLESAEMQKALKELGEITRSMKVLGCYPSENVVPVDPT train_WT_idx004480 train +l-pipecolate C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O MLTRPREIYLATAVSIGILLSLIAPLGPPLARADGTSQLAELVDAAAERLEVADPVAAFKWRAQLPIEDSGRVEQQLAKLGEDARSQHIDPDYVTRVFDDQIRATEAIEYSRFSDWKLNPASAPPEPPDLSASRSAIDSLNNRMLSQIWSHWSLLSAPSCAAQLDRAKRDIVRSRHLDSLYQRALTTATQSYCQALPPA train_WT_idx004481 train +5,10-methylenetetrahydrofolate O=C([O-])/C=C\C(Cl)=C/C(=O)[O-] MTQAKIESIETILVDLPTVRPHKLAMHTISQQTLVIIRLRCSDGIEGLGESTTVGGLSYANESPESIKTNIDVHLAPALIGMDASNFNAAMQRLDRIAKGNTFAKSGLESALLDAQGKRQGVAVSQLLGGRVRDSLEVGWVLASGNTARDIAEAEHFLDVRRHRIFKVKIGANPLEQDLKHVVAIKQALGDRASVRVDVNQYWDEAQAIRGCQVLGDNGIDLIEQPISRINRAGQVRLNQRSLAPIMADESIESVEDAFSLAADGAASVFALKIAKNGGPRAVLRTAQIAESAGIALYGATMLEGAIGTLASAHAFLTLKKLAWGTELFGPLLLTEEIVNEAPVYRDFELHVPNTPGLGVSLDEERLALFRRR train_WT_idx004484 train +menadione O=C([O-])/C=C\C=C/C(=O)[O-] MTSVLIERIEAIIVHDLPTIRPPHKLAMHTMQTQTLVLIRVRCSDGVEGIGEATTIGGLAYGYESPEGIKANIDAHLAPALVGLPADNINAAMLKLDKLAKGNTFAKSGIESALLDAQGKRLGLPVSELLGGRVRDSLEVAWTLASGDTARDIAEAQHMLEIRRHRVFKLKIGANPLAQDLKHVVAIKRELGDSASVRVDVNQYWDESQAIRACQVLGDNGIDLIEQPISRINRSGQVRLNQRSPAPIMADESIESVEDAFSLAADGAASIFALKIAKNGGPRAVLRTAQIAEAAGIALYGGTMLEGSIGTLASAHAFLTLRQLTWGTELFGPLLLTEEIVNEPPQYRDFQLHIPRTPGLGLTLDEQRLARFARR train_WT_idx004485 train +nadh O=C([O-])/C=C\C=C(\Cl)C(=O)[O-] MTSVLIERIEAIIVHDLPTIRPPHKLAMHTMQTQTLVLIRVRCSDGVEGIGEATTIGGLAYGYESPEGIKANIDAHLAPALVGLPADNINAAMLKLDKLAKGNTFAKSGIESALLDAQGKRLGLPVSELLGGRVRDSLEVAWTLASGDTARDIAEAQHMLEIRRHRVFKLKIGANPLAQDLKHVVAIKRELGDSASVRVDVNQYWDESQAIRACQVLGDNGIDLIEQPISRINRSGQVRLNQRSPAPIMADESIESVEDAFSLAADGAASIFALKIAKNGGPRAVLRTAQIAEAAGIALYGGTMLEGSIGTLASAHAFLTLRQLTWGTELFGPLLLTEEIVNEPPQYRDFQLHIPRTPGLGLTLDEQRLARFARR train_WT_idx004486 train +5,10-methylenetetrahydrofolate O=C([O-])/C=C\C(Cl)=C/C(=O)[O-] MTSVLIERIEAIIVHDLPTIRPPHKLAMHTMQTQTLVLIRVRCSDGVEGIGEATTIGGLAYGYESPEGIKANIDAHLAPALVGLPADNINAAMLKLDKLAKGNTFAKSGIESALLDAQGKRLGLPVSELLGGRVRDSLEVAWTLASGDTARDIAEAQHMLEIRRHRVFKLKIGANPLAQDLKHVVAIKRELGDSASVRVDVNQYWDESQAIRACQVLGDNGIDLIEQPISRINRSGQVRLNQRSPAPIMADESIESVEDAFSLAADGAASIFALKIAKNGGPRAVLRTAQIAEAAGIALYGGTMLEGSIGTLASAHAFLTLRQLTWGTELFGPLLLTEEIVNEPPQYRDFQLHIPRTPGLGLTLDEQRLARFARR train_WT_idx004487 train +1-pyrroline-2-carboxylate O=C([O-])/C=C\C=C/C(=O)[O-] MYRTIETILVDIPTIRPHQLSVTTMRTQTLVLVKITTTDGIVGWGEATTIGGLNYGEESPESVKANIDTYFAPLLTSVKDLNVAQTLKLIRKNINGNRFAKCAIQTALLDIQAKRLGVPLSEVLGGRLRNSLPVLWTLASGDTEKDIAEARKMIELKRHNTFKLKIGARPLQHDVDHVIAIKKALGADISVRVDVNRAWSELECIQGIQQLQDGGIDLIEQPCAIQNTEALARLTHRFDVAIMADEALTGPDSAYRISKNHGADVFAVKIEQSGGLIEACEVAKIAGLAGIDLYGGTMLEGPVGSIASAHAFATFETLAFGTELFGPLLLTEEILKEPLRYENFELHLPTAPGLGIEIDENKVEKLRR train_WT_idx004489 train +l-proline O=C(O)/C=C\C(F)=C/C(=O)O MYRTIETILVDIPTIRPHQLSVTTMRTQTLVLVKITTTDGIVGWGEATTIGGLNYGEESPESVKANIDTYFAPLLTSVKDLNVAQTLKLIRKNINGNRFAKCAIQTALLDIQAKRLGVPLSEVLGGRLRNSLPVLWTLASGDTEKDIAEARKMIELKRHNTFKLKIGARPLQHDVDHVIAIKKALGADISVRVDVNRAWSELECIQGIQQLQDGGIDLIEQPCAIQNTEALARLTHRFDVAIMADEALTGPDSAYRISKNHGADVFAVKIEQSGGLIEACEVAKIAGLAGIDLYGGTMLEGPVGSIASAHAFATFETLAFGTELFGPLLLTEEILKEPLRYENFELHLPTAPGLGIEIDENKVEKLRR train_WT_idx004490 train +l-proline C/C(=C/C=C\C(=O)[O-])C(=O)[O-] MYRTIETILVDIPTIRPHQLSVTTMRTQTLVLVKITTTDGIVGWGEATTIGGLNYGEESPESVKANIDTYFAPLLTSVKDLNVAQTLKLIRKNINGNRFAKCAIQTALLDIQAKRLGVPLSEVLGGRLRNSLPVLWTLASGDTEKDIAEARKMIELKRHNTFKLKIGARPLQHDVDHVIAIKKALGADISVRVDVNRAWSELECIQGIQQLQDGGIDLIEQPCAIQNTEALARLTHRFDVAIMADEALTGPDSAYRISKNHGADVFAVKIEQSGGLIEACEVAKIAGLAGIDLYGGTMLEGPVGSIASAHAFATFETLAFGTELFGPLLLTEEILKEPLRYENFELHLPTAPGLGIEIDENKVEKLRR train_WT_idx004491 train +l-pipecolate N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MFIESFKVESPNVKYTENEIHSVYDYETTEVVHEKTVNGTYQWIVKPKTVKYDFKTDIRVPKLGVMLVGLGGNNGSTLTAGVIANKEGISWATKDKVQQANYFGSLTQASSIRVGSFNGEEIYAPFKSLLPMVNPDDVVFGGWDISDMNLADAMARARVLDIDLQKQLRPYMENIVPLPGIFDPDFIAANQGSRANHVIKGTKKEQVDHIIKDMREFKEKNKVDKVVVLWTANTERYSNVVVGMNDTMENLMESVDRDEAEISPSTLYAIACVLEGIPFINGSPQNTFVPGLIDMAIRNNVLIGGDDFKSGQTKMKSVLVDFLVGAGIKPTSIVSYNHLGNNDGMNLSAPQTFRSKEISKSNVVDDMVASNGILFEPGEHPDHVVVIKYVPYVADSKRAMDEYTSEIFMGGKNTIVMHNTCEDSLLAAPIILDLVLLAELSTRIQFKSEGEGKFHSFHPVATILSYLTKAPLVPPGTPVINALSKQRAMLENIMRACVGLAPENNMIMEFK train_WT_idx004492 train +nadph O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MFIESFKVESPNVKYTENEIHSVYDYQTTELVHENKNGAFQWTVKPKTVKYEFKTDTHVPKLGVMLVGWGGNNGSTLTAGVIANREGISWATKEKVQQANYFGSLTQASSIRVGSFNGEEIYAPFKSLLPMVNPEEIVFGGWDISDMNLADAMARAKVLDIDLQKQMRPFMEHMVPLPGIFDPDFIAANQGSRANHVIKGTKKQQLEQVIKDIREFKEKNKVDKVVVLWTANTERYSNVVVGLNDTTENLMSSLDKDEAEISPSTLYAIACVLENVPFINGSPQNTFVPGLIELAIKRNCLIGGDDFKSGQTKMKSVLVDFLVGAGIKPTSIVSYNHLGNNDGMNLSAPQTFRSKEISKSNVVDDMVGSNGILYEPGEHPDHVVVIKYVPCVGDSKRAMDEYTSEIFMGGKNTIVMHNTCEDSLLAAPIILDLVLLAELTTRIQFMSENEGKFHSFHPVATLLSYLSKAPLVPPGTPVVNALSKQRAMLENVLRACVGLAPENNMILEYK train_WT_idx004493 train +dihydrofolate N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MFIESFKVESPNVKYTENEIHSVYDYQTTELVHENKNGAFQWTVKPKTVKYEFKTDTHVPKLGVMLVGWGGNNGSTLTAGVIANREGISWATKEKVQQANYFGSLTQASSIRVGSFNGEEIYAPFKSLLPMVNPEEIVFGGWDISDMNLADAMARAKVLDIDLQKQMRPFMEHMVPLPGIFDPDFIAANQGSRANHVIKGTKKQQLEQVIKDIREFKEKNKVDKVVVLWTANTERYSNVVVGLNDTTENLMSSLDKDEAEISPSTLYAIACVLENVPFINGSPQNTFVPGLIELAIKRNCLIGGDDFKSGQTKMKSVLVDFLVGAGIKPTSIVSYNHLGNNDGMNLSAPQTFRSKEISKSNVVDDMVGSNGILYEPGEHPDHVVVIKYVPCVGDSKRAMDEYTSEIFMGGKNTIVMHNTCEDSLLAAPIILDLVLLAELTTRIQFMSENEGKFHSFHPVATLLSYLSKAPLVPPGTPVVNALSKQRAMLENVLRACVGLAPENNMILEYK train_WT_idx004494 train +dihydrofolate O=C(/C=C/c1ccc(O)cc1)c1c(O)cc(O)cc1O MAASITAITVENLEYPAVVTSPVTGKSYFLGGAGERGLTIEGNFIKFTAIGVYLEDIAVASLAAKWKGKSSEELLETLDFYRDIISGPFEKLIRGSKIRELSGPEYSRKVMENCVAHLKSVGTYGDAEAEAMQKFAEAFKPVNFPPGASVFYRQSPDGILGLSFSPDTSIPEKEAALIENKAVSSAVLETMIGEHAVSPDLKRCLAARLPALLNEGAFKIGN train_WT_idx004495 train +dihydrofolate O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)ccc21 MAASITAITVENLEYPAVVTSPVTGKSYFLGGAGERGLTIEGNFIKFTAIGVYLEDIAVASLAAKWKGKSSEELLETLDFYRDIISGPFEKLIRGSKIRELSGPEYSRKVMENCVAHLKSVGTYGDAEAEAMQKFAEAFKPVNFPPGASVFYRQSPDGILGLSFSPDTSIPEKEAALIENKAVSSAVLETMIGEHAVSPDLKRCLAARLPALLNEGAFKIGN train_WT_idx004496 train +dihydrofolate O=C(/C=C/c1ccccc1)c1ccc(O)cc1O MAASITAITVENLEYPAVVTSPVTGKSYFLGGAGERGLTIEGNFIKFTAIGVYLEDIAVASLAAKWKGKSSEELLETLDFYRDIISGPFEKLIRGSKIRELSGPEYSRKVMENCVAHLKSVGTYGDAEAEAMQKFAEAFKPVNFPPGASVFYRQSPDGILGLSFSPDTSIPEKEAALIENKAVSSAVLETMIGEHAVSPDLKRCLAARLPALLNEGAFKIGN train_WT_idx004497 train +dihydrofolate O=C(/C=C/c1ccc(O)cc1)c1ccccc1O MAASITAITVENLEYPAVVTSPVTGKSYFLGGAGERGLTIEGNFIKFTAIGVYLEDIAVASLAAKWKGKSSEELLETLDFYRDIISGPFEKLIRGSKIRELSGPEYSRKVMENCVAHLKSVGTYGDAEAEAMQKFAEAFKPVNFPPGASVFYRQSPDGILGLSFSPDTSIPEKEAALIENKAVSSAVLETMIGEHAVSPDLKRCLAARLPALLNEGAFKIGN train_WT_idx004498 train +dihydrofolate O=C(/C=C/c1ccc(O)cc1)c1ccc(O)cc1O MAASITAITVENLEYPAVVTSPVTGKSYFLGGAGERGLTIEGNFIKFTAIGVYLEDIAVASLAAKWKGKSSEELLETLDFYRDIISGPFEKLIRGSKIRELSGPEYSRKVMENCVAHLKSVGTYGDAEAEAMQKFAEAFKPVNFPPGASVFYRQSPDGILGLSFSPDTSIPEKEAALIENKAVSSAVLETMIGEHAVSPDLKRCLAARLPALLNEGAFKIGN train_WT_idx004499 train +nadph Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MNSPGGRGKKKGSGGASNPVPPRPPPPCLAPAPPAAGPAPPPESPHKRNLYYFSYPLFVGFALLRLVAFHLGLLFVWLCQRFSRALMAAKRSSGAAPAPASASAPAPVPGGEAERVRVFHKQAFEYISIALRIDEDEKAGQKEQAVEWYKKGIEELEKGIAVIVTGQGEQCERARRLQAKMMTNLVMAKDRLQLLEKMQPVLPFSKSQTDVYNDSTNLACRNGHLQSESGAVPKRKDPLTHTSNSLPRSKTVMKTGSAGLSGHHRAPSYSGLSMVSGVKQGSGPAPTTHKGTPKTNRTNKPSTPTTATRKKKDLKNFRNVDSNLANLIMNEIVDNGTAVKFDDIAGQDLAKQALQEIVILPSLRPELFTGLRAPARGLLLFGPPGNGKTMLAKAVAAESNATFFNISAASLTSKYVGEGEKLVRALFAVARELQPSIIFIDEVDSLLCERREGEHDASRRLKTEFLIEFDGVQSAGDDRVLVMGATNRPQELDEAVLRRFIKRVYVSLPNEETRLLLLKNLLCKQGSPLTQKELAQLARMTDGYSGSDLTALAKDAALGPIRELKPEQVKNMSASEMRNIRLSDFTESLKKIKRSVSPQTLEAYIRWNKDFGDTTV train_WT_idx004500 train +nadph N[C@@H](Cc1ccc(O)cc1)C(=O)O MENTDHTNNEHRLTQLLSIAEECETLDRLKQLVDSGRIFTAYNGFEPSGRIHIAQALITVMNTNNIIECGGQMIIYIADWFAKMNLKMNGDINKIRELGRYFIEVFKACGINLDGTRFIWASEFIASNPSYIERMLDIAEFSTISRVKRCCQIMGRNESDCLKASQIFYPCMQAADVFELVPEGIDICQLGIDQRKVNMLAIEYANDRGLKIPISLSHHMLMSLSGPKKKMSKSDPQGAIFMDDTEQEVSEKISRAYCTDETFDNPIFEYIKYLLLRWFGTLNLCGKIYTDIESIQEDFSSMNKRELKTDVANYINTIIDLVREHFKKPELSELLSNVKSYQQPSK train_WT_idx004501 train +nadph Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MENTDHTNNEHRLTQLLSIAEECETLDRLKQLVDSGRIFTAYNGFEPSGRIHIAQALITVMNTNNIIECGGQMIIYIADWFAKMNLKMNGDINKIRELGRYFIEVFKACGINLDGTRFIWASEFIASNPSYIERMLDIAEFSTISRVKRCCQIMGRNESDCLKASQIFYPCMQAADVFELVPEGIDICQLGIDQRKVNMLAIEYANDRGLKIPISLSHHMLMSLSGPKKKMSKSDPQGAIFMDDTEQEVSEKISRAYCTDETFDNPIFEYIKYLLLRWFGTLNLCGKIYTDIESIQEDFSSMNKRELKTDVANYINTIIDLVREHFKKPELSELLSNVKSYQQPSK train_WT_idx004502 train +dihydrofolate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MDEFEMIKRNTSEIISEEELREVLKKDEKSAYIGFEPSGKIHLGHYLQIKKMIDLQNAGFDIIILLADLHAYLNQKGELDEIRKIGDYNKKVFEAMGLKAKYVYGSEFQLDKDYTLNVYRLALKTTLKRARRSMELIAREDENPKVAEVIYPIMQVNDIHYLGVDVAVGGMEQRKIHMLARELLPKKVVCIHNPVLTGLDGEGKMSSSKGNFIAVDDSPEEIRAKIKKAYCPAGVVEGNPIMEIAKYFLEYPLTIKRPEKFGGDLTVNSYEELESLFKNKELHPMDLKNAVAEELIKILEPIRKRL train_WT_idx004504 train +dihydrofolate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MQKFFVTSALPYPNNSSPHLGNLVGALLSGDVYARFKRNQGHEVIYLCGTDEYGTTTMIRARKEGVTCRELCDKYFELHKKVYDWFNIEFDVFGRTSTTKQTEITWEIFNGLYNNGYIEEKTTVQAFCEKCDMYLADTYLKGYCYHDGCRENRVISNGDQCEICQKMIDVNKLINPFCSICLTPPIQKSTDHLYLSLDKLTPLVQQYLDRVEFDSRIMAISKAWLEIGLNPRCITRDLEWGTPIPINLDPKLEKYADKVFYVWFDAPIGYYSILANERDDWREWLNSGVTWVSTQAKDNVPFHSIVFPASVIGSNIELPLIDRICGTDYLLYEGQKFSKSQGVGLFGDKVAEISPKLGINEDYWRFYLMKIRPETQDSSFNLEEFVRIVKTDLVNNIGNFINRVFSLLEKTPYRDLNYQISPEYIEFIKKYEVSMDEFKFRDGLKICLEMSSRGNKFVQSTKPWTMIKDGLDTQEIMTEAVGICWILLNLLKPIIPKSACDMLSNLDTDNQNIFCLIGGSNINIRILNIIKLPFKNIDLKQLREFIEGKN train_WT_idx004505 train +dihydrofolate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSQDENIVKAVEESAEPAQVILGEDGKPLSKKALKKLQKEQEKQRKKEERALQLEAEREAREKKAAAEDTAKDNYGKLPLIQSRDSDRTGQKRVKFVDLDEAKDSDKEVLFRARVHNTRQQGATLAFLTLRQQASLIQGLVKANKEGTISKNMVKWAGSLNLESIVLVRGIVKKVDEPIKSATVQNLEIHITKIYTISETPEALPILLEDASRSEAEAEAAGLPVVNLDTRLDYRVIDLRTVTNQAIFRIQAGVCELFREYLATKKFTEVHTPKLLGAPSEGGSSVFEVTYFKGKAYLAQSPQFNKQQLIVADFERVYEIGPVFRAENSNTHRHMTEFTGLDMEMAFEEHYHEVLDTLSELFVFIFSELPKRFAHEIELVRKQYPVEEFKLPKDGKMVRLTYKEGIEMLRAAGKEIGDFEDLSTENEKFLGKLVRDKYDTDFYILDKFPLEIRPFYTMPDPANPKYSNSYDFFMRGEEILSGAQRIHDHALLQERMKAHGLSPEDPGLKDYCDGFSYGCPPHAGGGIGLERVVMFYLDLKNIRRASLFPRDPKRLRP train_WT_idx004507 train +dihydrofolate N[C@@H](CC(=O)O)C(=O)O MSQDENIVKAVEESAEPAQVILGEDGKPLSKKALKKLQKEQEKQRKKEERALQLEAEREAREKKAAAEDTAKDNYGKLPLIQSRDSDRTGQKRVKFVDLDEAKDSDKEVLFRARVHNTRQQGATLAFLTLRQQASLIQGLVKANKEGTISKNMVKWAGSLNLESIVLVRGIVKKVDEPIKSATVQNLEIHITKIYTISETPEALPILLEDASRSEAEAEAAGLPVVNLDTRLDYRVIDLRTVTNQAIFRIQAGVCELFREYLATKKFTEVHTPKLLGAPSEGGSSVFEVTYFKGKAYLAQSPQFNKQQLIVADFERVYEIGPVFRAENSNTHRHMTEFTGLDMEMAFEEHYHEVLDTLSELFVFIFSELPKRFAHEIELVRKQYPVEEFKLPKDGKMVRLTYKEGIEMLRAAGKEIGDFEDLSTENEKFLGKLVRDKYDTDFYILDKFPLEIRPFYTMPDPANPKYSNSYDFFMRGEEILSGAQRIHDHALLQERMKAHGLSPEDPGLKDYCDGFSYGCPPHAGGGIGLERVVMFYLDLKNIRRASLFPRDPKRLRP train_WT_idx004508 train +dihydrofolate N[C@@H](CC(=O)O)C(=O)O MLARSRVCLQTITRRLADFPEANAIKKKFLFRKDTSTIKQLKGLSSGQKIVLNGWIEQKPKRVGKNLIFGLLRDSNGDIIQLVDNKSLLKGFTLEDVVQAVGILSLKRKLSNEDADEYEVQLEDITVLNASNKKPAQMQDFKLSAIYPPEFRYLQLRNPKYQDFLKKRSSISKEIRNSFNNFDFTEVETPMLFKATPEGAREFLVPTRTKRSDGKPSFYALDQSPQQYKQLLMASGVNKYYQMARCFRDEDLRADRQPEFTQVDMEMAFANSEDVMKIIEKTVSGVWSKFSKKRGLLTLDSKGTLVPAKKENGTVSIFRMTYEQAMTSYGIDKPDLRAPDLKIINLGEFNAFSHLNKKFPVFEVIILRSAFSNMEEYKERWSFLTNNSNYNYRVPIVLPIENDEQANSNWFENFHAIATFENPHLITKFLKLKKGDIVCGCTREPNHSIFENPTPLGRLRQLVLQSEHGKNIYHAVNKDVASWIVDFPLFSPVIIEDKSGKKEKLAYPEYEKDRLCSTHHPFTMVKLKDYEKLEKTPEKCLGRHYDLVVNGVELGGGSTRIHDPRLQDYIFEDILKIDNAYELFGHLLNAFDMGTPPHAGFAIGFDRMCAMICETESIRDVIAFPKSITGADLVVKSPSVIPESILEPYNIKYSNSKK train_WT_idx004509 train +dihydrofolate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MRRTHYAGSLRETHVGEEVVLEGWVNRRRDLGGLIFLDLRDREGLVQLVAHPASPAYATAERVRPEWVVRAKGLVRLRPEPNPRLATGRVEVELSALEVLAEAKTPPFPVDAGWRGEEEKEASEELRLKYRYLDLRRRRMQENLRLRHRVIKAIWDFLDREGFVQVETPFLTKSTPEGARDFLVPYRHEPGLFYALPQSPQLFKQMLMVAGLDRYFQIARCFRDEDLRADRQPDFTQLDLEMSFVEVEDVLELNERLMAHVFREALGVELPLPFPRLSYEEAMERYGSDKPDLRFGLELKEVGPLFRQSGFRVFQEAESVKALALPKALSRKEVAELEEVAKRHKAQGLAWARVEEGGFSGGVAKFLEPVREALLQATEARPGDTLLFVAGPRKVAATALGAVRLRAADLLGLKREGFRFLWVVDFPLLEWDEEEEAWTYMHHPFTSPHPEDLPLLEKDPGRVRALAYDLVLNGVEVGGGSIRIHDPRLQARVFRLLGIGEEEQREKFGFFLEALEYGAPPHGGIAWGLDRLLALMTGSPSIREVIAFPKNKEGKDPLTGAPSPVPEEQLRELGLMVVRP train_WT_idx004510 train +dihydrofolate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MRTEYCGQLRLSHVGQQVTLCGWVNRRRDLGSLIFIDMRDREGIVQVFFDPDRADALKLASELRNEFCIQVTGTVRARDEKNINRDMATGEIEVLASSLTIINRADVLPLDSNHVNTEEARLKYRYLDLRRPEMAQRLKTRAKITSLVRRFMDDHGFLDIETPMLTKATPEGARDYLVPSRVHKGKFYALPQSPQLFKQLLMMSGFDRYYQIVKCFRDEDLRADRQPEFTQIDVETSFMTAPQVREVMEALVRHLWLEVKGVDLGDFPVMTFAEAERRYGSDKPDLRNPMELTDVADLLKSVEFAVFAGPANDPKGRVAALRVPGGASLTRKQIDEYGNFVKIYGAKGLAYIKVNERAKGLEGINSPVAKFLNAEIIEDILDRTAAQDGDMIFFGADNKKIVADAMGALRLKVGKDLGLTDESKWAPLWVIDFPMFEDDGEGGLTAMHHPFTSPKDMTAAELKAAPENAVANAYDMVINGYEVGGGSVRIHNGDMQQTVFGILGINEEEQREKFGFLLDALKYGTPPHAGLAFGLDRLTMLLTGTDNIRDVIAFPKTTAAACLMTEAPSFANPTALAELSIQVVKKAENN train_WT_idx004511 train +dihydrofolate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MEFSEWYSDILEKAEIYDVRYPIKGCGVYLPYGFKIRRYTFEIIRNLLDESGHDEALFPMLIPEDLLAKEAEHIKGFEDEVYWVTHGGKTQLDVKLALRPTSETPIYYMMKLWVKVHTDLPIKIYQIVNTFRYETKHTRPLIRLREIMTFKEAHTAHSTKEEAENQVKEAISIYKKFFDTLGIPYLISKRPEWDKFPGAEYTMAFDTIFPDGRTMQIATVHNLGQNFSKTFEIIFETPTGDKDYAYQTCYGISDRVIASIIAIHGDEKGLILPPIVAPIQVVIVPLIFKGKEDIVMEKAKEIYEKLKGKFRVHIDDRDIRPGRKFNDWEIKGVPLRIEVGPKDIENKKITLFRRDTMEKFQVDETQLMEVVEKTLNNIMENIKNRAWEKFENFITILEDINPDEIKNILSEKRGVILVPFKEEIYNEELEEKVEATILGETEYKGNKYIAIAKTY train_WT_idx004512 train +dihydrofolate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MQKPIKKDPNRYHGEKMTEFSEWFHNILEEAEIIDQRYPVKGMHVWMPHGFMIRKNTLKILRRILDRDHEEVLFPLLVPEDELAKEAIHVKGFEDEVYWVTHGGLSKLQRKLALRPTSETVMYPMFALWVRSHTDLPMRFYQVVNTFRYETKHTRPLIRVREITTFKEAHTIHATASEAEEQVERAVEIYKEFFNSLGIPYLITRRPPWDKFPGSEYTVAFDTLMPDGKTLQIGTVHNLGQTFARTFEIKFETPEGDHEYVHQTCYGLSDRVIASVIAIHGDESGLCLPPDVAAHQVVIVPIIFKKAAEEVMEACRELRSRLEAAGFRVHLDDRDIRAGRKYYEWEMRGVPLRVEIGPRDLEKGAAVISRRDTGEKVTADLQGIEETLRELMKDILENLRTRAWERMESEIREAETLEEASRIVDEKRGIISFMWCGEEECGMDVEEKVRVDILGIQEEGSGTCINCGREAPTGLTLPEHIS train_WT_idx004513 train +dihydrofolate N[C@@H](CS)C(=O)O MRLSRFFLPILKENPKEAEIVSHRLMLRAGMLRQEAAGIYAWLPLGHRVLKKIEQIVREEQNRAGAIELLMPTLQLADLWRESGRYDAYGPEMLRIADRHKRELLYGPTNEEMITEIFRAYIKSYKSLPLNLYHIQWKFRDEQRPRFGVMRGREFLMKDAYSFDVDEAGARKSYNKMFVAYLRTFARMGLKAIPMRAETGPIGGDLSHEFIVLAETGESGVYIDRDVLNLPVPDENVDYDGDLTPIIKQWTSVYAATEDVHEPARYESEVPEANRLNTRGIEVGQIFYFGTKYSDSMKANVTGPDGTDAPIHGGSYGVGVSRLLGAIIEACHDDNGIIWPEAVAPFRVTILNLKQGDAATDAACDQLYRELSAKGVDVLYDDTDQRAGAKFATADLIGIPWQIHVGPRGLAEGKVELKRRSDGARENLALADVVARLT train_WT_idx004516 train +dihydrofolate N[C@@H](CS)C(=O)O MRWSRYFLYTEKEEPKEAEAPSHRLLLKAGFIKQVSAGIYELLPPAYKVLKKVESIIRKEMDRSGAQELLLTVLNPKELWEETGRWETYGEELFKLKDRNGREYCLGPTHEEEITDLVRRVVRSYRQLPVILYQIQVKFRDEKRPRFGLIRAREFIMKDAYSFDTDDMSAMISYEAMKFAYQRIFNKLRLNVIMAEADVGQIGGKMSHEFIAFTDYGEAKVAYCENCGYAANAEIVPLPKPEEEKEEEKPMEKVHTPNVHTIEELSKFLDVHPSKIMKAVLYIVNEKEPVLVLIRGDREIDENKLEKVLGTDNFRLATDEEVQELLGTKKGFIGIFNLPENIKVLWDNSLYGVKNLVVALNEPDWHYINVNPGRDFQYGEFVDVAEVREGDPCPKCGSPLKVRRGLELGHIFLLGTRYSEPMKAYFTDRDGKEKPIIMGCYGIGVSRILAALVEQYHDDKGIKWPTPVAPFELDIILLNTKDEEMKNVAEKLYLEAEEKGIDVIFDDREESPGFKFADADLVGFPYRIVVGKKVKEGKVEVQSRHTGEKWDVEIEKAIDFVKEKIEEDKK train_WT_idx004517 train +dihydrofolate O=C(O)[C@@H]1CCCN1 MTKDGGKKDNQGQDKKAQQYGVTPQSVDFNDWYNEVVKKADLADNSPVAGAMVVRPYGSALWENIQRWLDDRFKASGHESLIFPTLIPMNFIMKEADHVEGFAPELFTVNKIGTEELAEPYVMRPTSETIIGHMWSGWLNSYRDLPFLHYQWGSVFRAELRTKAFLRTSEFFWHEGHTAHADEAEARAEVRQQLDLYHEFCRDVLALPVVRGEKTASERFAGAVATYSIEGMMRDGKALQSGTSHYLGQNFSRAFDVKYQTREQKEEFAHTTSWAISSRIIGAIIMTHGDDSGLMMPPRIAPIQVVVIPVGRKDNFDQMVQEGEKLAAELRAQGLRVKVDGRDGVTNGFKYNDWELKGVPVRIELGPRDLESGVLVVKNRHSEDKETLPRAEAVSGMSARLDTIHDFLMKRATDFLLANTAEVDSYDAFQREIEAGHWVRAYHCGEPACEKSIKEDTKATARNVPFDDAEFFAERGEGQCVKCGQPSAYGKRVLFGRQY train_WT_idx004518 train +folate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MTKDGGKKDNQGQDKKAQQYGVTPQSVDFNDWYNEVVKKADLADNSPVAGAMVVRPYGSALWENIQRWLDDRFKASGHESLIFPTLIPMNFIMKEADHVEGFAPELFTVNKIGTEELAEPYVMRPTSETIIGHMWSGWLNSYRDLPFLHYQWGSVFRAELRTKAFLRTSEFFWHEGHTAHADEAEARAEVRQQLDLYHEFCRDVLALPVVRGEKTASERFAGAVATYSIEGMMRDGKALQSGTSHYLGQNFSRAFDVKYQTREQKEEFAHTTSWAISSRIIGAIIMTHGDDSGLMMPPRIAPIQVVVIPVGRKDNFDQMVQEGEKLAAELRAQGLRVKVDGRDGVTNGFKYNDWELKGVPVRIELGPRDLESGVLVVKNRHSEDKETLPRAEAVSGMSARLDTIHDFLMKRATDFLLANTAEVDSYDAFQREIEAGHWVRAYHCGEPACEKSIKEDTKATARNVPFDDAEFFAERGEGQCVKCGQPSAYGKRVLFGRQY train_WT_idx004519 train +nadph O=C(O)[C@@H]1CCCN1 MAKKDQEFVKDITNMDEDFPQWYTDVITKTDLVDYSPVKGFMVIKPYGYAIWENIQAFLDRRFKETGHQNCYFPLLIPESLLNKEKEHVEGFAPEVAWVTHGGSEKLAERLCVRPTSETIICSMYSKWLTSYRELPYLYNQWCSVVRWEKSTRPFLRTSEFLWQEGHTLHETAEEAQAETLQMLAIYKEMAEDLLAIPVVDGRKSDRERFAGAAATYTIEALMHDGKALQSGTSHNLAQHFTKAFDITFQGRTGELEYPHHTSWGASTRLIGGIIMVHGDNRGLVLPPRVAPTQVVIIPIAQNKEGVLDKAYEIKKELEAKGIRVTLDDDTNYSPGWKFNQYEMKGVPLRLEIGPRDIENNVAMIARRDTLSKDSYSLDNIGDTVKNLLDTVHTDMLERARAHRDSKTFTFKDYEEFKRKMIETPGFAKGMWCGEEECEAKIKEDTGVTIRCIPFVQENLGETCQFCGKPAKHMVYLAKAY train_WT_idx004520 train +riboflavin-5-phosphate O=C(O)[C@@H]1CCCN1 MSDFIASKEDDYSKWYLDIVQKAKLADYSPVKGCMVIMPYGYSIWSKIQSILDKKFKETGHENAYFPMLIPYSFLEREKDHIDGFSPEFAIIKDAGGESLAEPLVLRPTSETIIWNMYSKWIKSYRDLPLKINQWANVVRWEKRTRPFLRTTEFLWQEGHTAHATEEEALEETLLILDVYKRFIEDYLAIPVFCGKKSEKEKFAGAVSTYSIEALMQDKKALQAATSHYLGLNFAKAFDVKFQDKDGKMRHVFASSWGVSTRLIGALIMVHSDEKGLVLPPRIAPIEIIVIPIFKKEDEINKKILDYSDCVVDALKKAEFRVEIDKDVRSSPGFRFSSAEFKGIPIRLEVGINDVLLNSVTISRRDKDRKFKYQISLDSLISKVKVELDLMQKDLFQRALNFRILNTKEIFRSSKDSYETFKAYVNDYSGFVLSCWCGSLNCENIIKNETKATIRCIPDDFKARDLTGMTCIYCSSKAKYFVLFAKSY train_WT_idx004522 train +nadph N[C@@H](CS)C(=O)O MNQPAIKHALNVKRADDFAQWYQAVIAEAELAEESGVRGCMVIKPWGYGIWERIQKLMDAEIKEAGVENCYFPLFIPLSYFTKEAEHVEGFAKEMAVVTHHRLISDGKGGLTPDPEAKLEEPLVVRPTSETVIGAAMSRWIQSWRDLPLLTNQWANVVRWEMRTRMFLRTSEFLWQEGHTAHVDEADAMKETLRALEMYRAFAEGPLAMPVIAGPKPENERFPGAVETFSIEAMMQDGKALQAGTSHYLGTTFAKAAGIQYQNKEGQQALAHTTSWGVSTRLIGGVIMTHGDDDGLRVPPQVAPQQIVILPMLRDNEGDDALLAYCEEIRASLVKLSVFGERIRVLLDKRPGKATQKRWAWVKKGMPLILEIGGRDAEGGLVSVLRRDRLWRQDAKPNFVGQAKDDFLASAATELESIQAALYDEARARRDAQIVRDVTDLEGLKGYFAEGNKYPGWVEMGWAKPTGEALDKVVEQLKALKLTIRNTPMDAEKPVGACPFTGEPAVEKILIARSY train_WT_idx004523 train +riboflavin-5-phosphate N[C@@H](CS)C(=O)O MLKYRTLSRSCHIFHPKSLSNNTLKSETTQELLQTVGFVRRSQVGLFQWLPLGLRSLNKVSNAIRNRMDSDGGAIEVSLSAISSKALWQATDRWNNSELFKLKDSKGKQYCLTATCEEDITDLMKNYIASYKDMPITIYQMTRKYRDEIRPRGGILRGREFLMKDAYSFASNEEDAFASFQKLDDTYNKIFKDLKIPFVSAWADSGDIGGEFSKEFHLIHESGEDTLMSCKHCGDISTLDMSQSYPEKDGQYSGDVDCKYALTKDHSTLICFYYPKDRQLNWNLALNAMDKDIDLTLRNKPNDHVLQVYEKDNEDIMFSKILRVMDCRLNSKSNFPDFPLKKYLKNNFGQISDVSIVDAQENEICGKCEEGRLEPLKSIEVGHIFLLGNKYSKPLNVKFVDKENKNETFVHMGCYGIGVSRLVGAIAELGRDSNGFRWPAIMAPYKVSICTGPNNPENSQRLQDVKSELLNDPTMQNLQNDILDQFNEKLGIGARIKLSHAMGIPLCVIVGSKSWPNVEIEVRGIRWGEKDLWRKQFEKRCSELQWKCTKNEHGIEKHTVPIQHLAEVIGVLLKDM train_WT_idx004524 train +7,8-dihydrobiopterin N[C@@H](CS)C(=O)O MPVSEAFAKLCVNEKPPAESAVAVKSLVFKPKTPKSATPVPIVVVALQSTTTPSALIANATSSKDPRLARDDLVKQAFQSESARAFILGDLANATSNFHLLIDHELGTVDGDTILQLNDSTYMKKSDMMKFLNNFEDSQKVVDFSQEVSKETATEGKKQQKKQQPSKAGTAAAAAAAALEDAKLIGITVDKALDFPGWYQQILTKGEMLDYYDVSGCYILRPPSYAIWENIQKWFDDKIKAIGVQNAYFPMFVSSRVLEKEKDHVEGFAPEVAWVTRAGSSELEEPIAIRPTSETVMYPYYAKWVQSYRDLPLKLNQWNSVVRWEFKHPQPFLRTREFLWQEGHTAHLTAKDAEEEVLQILDFYAGVYEELLAVPVVKGRKTEKEKFAGGDFTTTCEGYIPQTGRGIQGATSHHLGQNFSKMFNLSVENPLGSDHPKIFAYQNSWGLSTRVIGVMVMIHSDNKGLVIPPRVSQFQSVVIPVGITKKTSEEQRKHIHETARSVESRLKKVGIRAFGDYNDNYTPGWKFSQYELKGIPIRIELGPKDIEKNQVVVVRRNDSKKYVVSFDELEARIPEILEEMQGDLFKKAKELFDTHRVIVNEWSGFVPALNKKNVILAPWCGVMECEEDIKESSAKKDDGEEFEEDDKAPSMGAKSLCIPFDQPVLNEGQKCIKCERIAVNYCMFGRSY train_WT_idx004525 train +biopterin C[C@H](N)C(=O)O MRTSQYLLSTLKETPADAEVISHQLMLRAGMIRKLASGLYTWLPTGVRVLKKVENIVREEMNNAGAIEVSMPVVQPADLWQESGRWEQYGPELLRFVDRGERPFVLGPTHEEVITDLIRNELSSYKQLPLNFYQIQTKFRDEVRPRFGVMRSREFLMKDAYSFHTSQESLQETYDAMYAAYSKIFSRMGLDFRAVQADTGSIGGSASHEFQVLAQSGEDDVVFSDTSDYAANIELAEAIAPKEPRAAATQEMTLVDTPNAKTIAELVEQFNLPIEKTVKTLLVKAVEGSSFPQVALLVRGDHELNEVKAEKLPQVASPLTFATEEEIRAVVKAGPGSLGPVNMPIPVVIDRTVAAMSDFAAGANIDGKHYFGINWDRDVATPEVADIRNVVAGDPSPDGQGRLLIKRGIEVGHIFQLGTKYSEALKASVQGEDGRNQILTMGCYGIGVTRVVAAAIEQNYDERGIVWPDAIAPFQVAILPMNMHKSFRVQELAEKLYSELRAQGIEVLLDDRKERPGVMFADMELIGIPHTIVLGDRNLDNDDIEYKYRRNGEKQLIKTGDIVEYLVKQIKG train_WT_idx004526 train +biopterin O=C(O)[C@@H]1CCCN1 MQKPIKKDPNRYHGEKMTEFSEWFHNILEEAEIIDQRYPVKGMHVWMPHGFMIRKNTLKILRRILDRDHEEVLFPLLVPEDELAKEAIHVKGFEDEVYWVTHGGLSKLQRKLALRPTSETVMYPMFALWVRSHTDLPMRFYQVVNTFRYETKHTRPLIRVREITTFKEAHTIHATASEAEEQVERAVEIYKEFFNSLGIPYLITRRPPWDKFPGSEYTVAFDTLMPDGKTLQIGTVHNLGQTFARTFEIKFETPEGDHEYVHQTCYGLSDRVIASVIAIHGDESGLCLPPDVAAHQVVIVPIIFKKAAEEVMEACRELRSRLEAAGFRVHLDDRDIRAGRKYYEWEMRGVPLRVEIGPRDLEKGAAVISRRDTGEKVTADLQGIEETLRELMKDILENLRTRAWERMESEIREAETLEEASRIVDEKRGIISFMWCGEEECGMDVEEKVRVDILGIQEEGSGTCINCGREAPTGLTLPEHIS train_WT_idx004527 train +biopterin N[C@@H](CS)C(=O)O MLKIFNTLTRQKEEFKPIHAGEVGMYVCGITVYDLCHIGHGRTFVAFDVVARYLRFLGYKLKYVRNITDIDDKIIKRANENGESFVALVDRMIAEMHKDFDALNILRPDMEPRATHHIAEIIELTEQLIAKGHAYVADNGDVMFDVPTDPTYGVLSRQDLDQLQAGARVDVVDDKRNPMDFVLWKMSKEGEPSWPSPWGAGRPGWHIECSAMNCKQLGNHFDIHGGGSDLMFPHHENEIAQSTCAHDGQYVNYWMHSGMVMVDREKMSKSLGNFFTVRDVLKYYDAETVRYFLMSGHYRSQLNYSEENLKQARAALERLYTALRGTDKTVAPAGGEAFEARFIEAMDDDFNTPEAYSVLFDMAREVNRLKAEDMAAANAMASHLRKLSAVLGLLEQEPEAFLQSGAQADDSEVAEIEALIQQRLDARKAKDWAAADAARDRLNEMGIVLEDGPQGTTWRRK train_WT_idx004529 train +folate N[C@@H](CS)C(=O)O MLKIFNTLTRQKEEFKPIHAGEVGMYVCGITVYDLCHIGHGRTFVAFDVVARYLRFLGYKLKYVRNITDIDDKIIKRANENGESFVAMVDRMIAEMHKDFDALNILRPDMEPRATHHIAEIIELTEQLIAKGHAYVADNGDVMFDVPTDPTYGVLSRQDLDQLQAGARVDVVDDKRNPMDFVLWKMSKEGEPSWPSPWGAGRPGWHIECSAMNCKQLGNHFDIHGGGSDLMFPHHENEIAQSTCAHDGQYVNYWMHSGMVMVDREKMSKSLGNFFTVRDVLKYYDAETVRYFLMSGHYRSQLNYSEENLKQARAALERLYTALRGTDKTVAPAGGEAFEARFIEAMDDDFNTPEAYSVLFDMAREVNRLKAEDMAAANAMASHLRKLSAVLGLLEQEPEAFLQSGAQADDSEVAEIEALIQQRLDARKAKDWAAADAARDRLNEMGIVLEDGPQGTTWRRK train_WT_idx004530 train +tetrahydrobiopterin N[C@@H](CCC(=O)O)C(=O)O MPSTLTINGKAPIVAYAELIAARIVNALAPNSIAIKLVDDKKAPAAKLDDATEDVFNKITSKFAAIFDNGDKEQVAKWVNLAQKELVIKNFAKLSQSLETLDSQLNLRTFILGGLKYSAADVACWGALRSNGMCGSIIKNKVDVNVSRWYTLLEMDPIFGEAHDFLSKSLLELKKSANVGKKKETHKANFEIDLPDAKMGEVVTRFPPEPSGYLHIGHAKAALLNQYFAQAYKGKLIIRFDDTNPSKEKEEFQDSILEDLDLLGIKGDRITYSSDYFQEMYDYCVQMIKDGKAYCDDTPTEKMREERMDGVASARRDRSVEENLRIFTEEMKNGTEEGLKNCVRAKIDYKALNKTLRDPVIYRCNLTPHHRTGSTWKIYPTYDFCVPIVDAIEGVTHALRTIEYRDRNAQYDWMLQALRLRKVHIWDFARINFVRTLLSKRKLQWMVDKDLVGNWDDPRFPTVRGVRRRGMTVEGLRNFVLSQGPSRNVINLEWNLIWAFNKKVIDPIAPRHTAIVNPVKIHLEGSEAPQEPKIEMKPKHKKNPAVGEKKVIYYKDIVVDKDDADVINVDEEVTLMDWGNVIITKKNDDGSMVAKLNLEGDFKKTKHKLTWLADTKDVVPVDLVDFDHLITKDRLEEDESFEDFLTPQTEFHTDAIADLNVKDMKIGDIIQFERKGYYRLDALPKDGKPYVFFTIPDGKSVNKYGAKK train_WT_idx004531 train +nadh O=P([O-])([O-])OP(=O)([O-])[O-] MPSTLTINGKAPIVAYAELIAARIVNALAPNSIAIKLVDDKKAPAAKLDDATEDVFNKITSKFAAIFDNGDKEQVAKWVNLAQKELVIKNFAKLSQSLETLDSQLNLRTFILGGLKYSAADVACWGALRSNGMCGSIIKNKVDVNVSRWYTLLEMDPIFGEAHDFLSKSLLELKKSANVGKKKETHKANFEIDLPDAKMGEVVTRFPPEPSGYLHIGHAKAALLNQYFAQAYKGKLIIRFDDTNPSKEKEEFQDSILEDLDLLGIKGDRITYSSDYFQEMYDYCVQMIKDGKAYCDDTPTEKMREERMDGVASARRDRSVEENLRIFTEEMKNGTEEGLKNCVRAKIDYKALNKTLRDPVIYRCNLTPHHRTGSTWKIYPTYDFCVPIVDAIEGVTHALRTIEYRDRNAQYDWMLQALRLRKVHIWDFARINFVRTLLSKRKLQWMVDKDLVGNWDDPRFPTVRGVRRRGMTVEGLRNFVLSQGPSRNVINLEWNLIWAFNKKVIDPIAPRHTAIVNPVKIHLEGSEAPQEPKIEMKPKHKKNPAVGEKKVIYYKDIVVDKDDADVINVDEEVTLMDWGNVIITKKNDDGSMVAKLNLEGDFKKTKHKLTWLADTKDVVPVDLVDFDHLITKDRLEEDESFEDFLTPQTEFHTDAIADLNVKDMKIGDIIQFERKGYYRLDALPKDGKPYVFFTIPDGKSVNKYGAKK train_WT_idx004532 train +nadh O=P([O-])([O-])OP(=O)([O-])[O-] MIMLRIPTRSYCSPSKLIKGVGLSPLKKSLLSKKIKEDIHPSLPVRTRFAPSPTGFLHLGSLRTALYNYLLARNTNGQFLLRLEDTDQKRLIEGAEENIYEILKWCNINYDETPIKQSERKLIYDKYVKILLSSGKAYRCFCSKERLNDLRHSAMELKPPSMASYDRCCAHLGEEEIKSKLAQGIPFTVRFKSPERYPTFTDLLHGQINLQPQVNFNDKRYDDLILVKSDKLPTYHLANVVDDHLMGITHVIRGEEWLPSTPKHIALYNAFGWACPKFIHIPLLTTVGDKKLSKRKGDMSISDLKRQGVLPEALINFCALFGWSPPRDLASKKHECFSMEELETIFNLNGLTKGNAKVDDKKLWFFNKHFLQKRILNPSTLRELVDDIMPSLESIYNTSTISREKVAKILLNCGGSLSRINDFHDEFYYFFEKPKYNDNDAVTKFLSKNESRHIAHLLKKLGQFQEGTDAQEVESMVETMYYENGFSRKVTYQAMRFALAGCHPGAKIAAMIDILGIKESNKRLSEGLQFLQREKK train_WT_idx004533 train +nadh N[C@@H](CCC(=O)O)C(=O)O MKIKTRFAPSPTGYLHVGGARTALYSWLFARNHGGEFVLRIEDTDLERSTPEAIEAIMDGMNWLSLEWDEGPYYQTKRFDRYNAVIDQMLEEGTAYKCYCSKERLEALREEQMAKGEKPRYDGRCRHSHEHHADDEPCVVRFANPQEGSVVFDDQIRGPIEFSNQELDDLIIRRTDGSPTYNFCVVVDDWDMEITHVIRGEDHINNTPRQINILKALKAPVPVYAHVSMINGDDGKKLSKRHGAVSVMQYRDDGYLPEALLNYLVRLGWSHGDQEIFTREEMIKYFTLNAVSKSASAFNTDKLLWLNHHYINALPPEYVATHLQWHIEQENIDTRNGPQLADLVKLLGERCKTLKEMAQSCRYFYEDFAEFDADAAKKHLRPVARQPLEVVRDKLAAITDWTAENVHHAIQATADELEVGMGKVGMPLRVAVTGAGQSPALDVTVHAIGKTRSIERINKALDFIAERENQQ train_WT_idx004534 train +nadph Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MKIKTRFAPSPTGYLHVGGARTALYSWLFARNHGGEFVLRIEDTDLERSTPEAIEAIMDGMNWLSLEWDEGPYYQTKRFDRYNAVIDQMLEEGTAYKCYCSKERLEALREEQMAKGEKPRYDGRCRHSHEHHADDEPCVVRFANPQEGSVVFDDQIRGPIEFSNQELDDLIIRRTDGSPTYNFCVVVDDWDMEITHVIRGEDHINNTPRQINILKALKAPVPVYAHVSMINGDDGKKLSKRHGAVSVMQYRDDGYLPEALLNYLVRLGWSHGDQEIFTREEMIKYFTLNAVSKSASAFNTDKLLWLNHHYINALPPEYVATHLQWHIEQENIDTRNGPQLADLVKLLGERCKTLKEMAQSCRYFYEDFAEFDADAAKKHLRPVARQPLEVVRDKLAAITDWTAENVHHAIQATADELEVGMGKVGMPLRVAVTGAGQSPALDVTVHAIGKTRSIERINKALDFIAERENQQ train_WT_idx004535 train +1-pyrroline-2-carboxylate N=C(N)NCCC[C@H](N)C(=O)O MDGLVAQCSARLLQQEKEIKSLTAEIDRLKNCGHLEDSPSLDQLREENLKLKYRLNILQRSLQAEKRRRPTKNMININSRLQDVFGCAIKAAYPDLDNPPLVVTPSQQPKFGDYQCNSAMGISQMLKAKEQKVNPRGIAENITKHLPNNEYIDRVEIAGPGFINVHLRKDFVSEQLTNLLVNGIQLPALGENKKVIVDFSSPNIAKEMHVGHLRSTIIGESMSRLFEFAGYDVLRLNHVGDWGTQFGMLIAHLQDQFPDYLTVSPPIGDLQAFYKESKKRFDTEEEFKKRAYQCVVSLQSKDPDFIKAWNLICDVSRAEFNKIYDALDITLIERGESFYQDRMKDIVKEFEDKGYVQVDDGRKIVFVPGCSIPLTIVKSDGGFTYDTSDLAAIKQRLFEEKANKIIYVVDNGQAVHFQTIFAAAQMIGWYDPKVTQVTHVGFGVVLGEDKKKFKTRSGETVRLVDLLGEGLKRSMDKLKEKERDKVLTEEELTAAQTSIAYGCIKYADLSHNRLNDYIFSFDKMLDDRGNTAAYLLYAFTRIRSIARLANVDEEMLQKAARETKIVLDHEKEWKLGRCILRFPEILQKMLDDLFLHTLCDYIYELATTFTEFYDSCYCVEKDRQTGKVLKVNMWRMLLCEAVAAVMAKGFDILGIKPVQRM train_WT_idx004536 train +1-pyrroline-2-carboxylate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MDGLVAQCSARLLQQEKEIKSLTAEIDRLKNCGHLEDSPSLDQLREENLKLKYRLNILQRSLQAEKRRRPTKNMININSRLQDVFGCAIKAAYPDLDNPPLVVTPSQQPKFGDYQCNSAMGISQMLKAKEQKVNPRGIAENITKHLPNNEYIDRVEIAGPGFINVHLRKDFVSEQLTNLLVNGIQLPALGENKKVIVDFSSPNIAKEMHVGHLRSTIIGESMSRLFEFAGYDVLRLNHVGDWGTQFGMLIAHLQDQFPDYLTVSPPIGDLQAFYKESKKRFDTEEEFKKRAYQCVVSLQSKDPDFIKAWNLICDVSRAEFNKIYDALDITLIERGESFYQDRMKDIVKEFEDKGYVQVDDGRKIVFVPGCSIPLTIVKSDGGFTYDTSDLAAIKQRLFEEKANKIIYVVDNGQAVHFQTIFAAAQMIGWYDPKVTQVTHVGFGVVLGEDKKKFKTRSGETVRLVDLLGEGLKRSMDKLKEKERDKVLTEEELTAAQTSIAYGCIKYADLSHNRLNDYIFSFDKMLDDRGNTAAYLLYAFTRIRSIARLANVDEEMLQKAARETKIVLDHEKEWKLGRCILRFPEILQKMLDDLFLHTLCDYIYELATTFTEFYDSCYCVEKDRQTGKVLKVNMWRMLLCEAVAAVMAKGFDILGIKPVQRM train_WT_idx004537 train +1-pyrroline-2-carboxylate N=C(N)NCCC[C@H](N)C(=O)O MDVLVSECSARLLQQEEEIKSLTAEIDRLKNCGCLGASPNLEQLQEENLKLKYRLNILRKSLQAERNKPTKNMINIISRLQEVFGHAIKAAYPDLENPPLLVTPSQQAKFGDYQCNSAMGISQMLKTKEQKVNPREIAENITKHLPDNECIEKVEIAGPGFINVHLRKDFVSEQLTSLLVNGVQLPALGENKKVIVDFSSPNIAKEMHVGHLRSTIIGESISRLFEFAGYDVLRLNHVGDWGTQFGMLIAHLQDKFPDYLTVSPPIGDLQVFYKESKKRFDTEEEFKKRAYQCVVLLQGKNPDITKAWKLICDVSRQELNKIYDALDVSLIERGESFYQDRMNDIVKEFEDRGFVQVDDGRKIVFVPGCSIPLTIVKSDGGYTYDTSDLAAIKQRLFEEKADMIIYVVDNGQSVHFQTIFAAAQMIGWYDPKVTRVFHAGFGVVLGEDKKKFKTRSGETVRLMDLLGEGLKRSMDKLKEKERDKVLTAEELNAAQTSVAYGCIKYADLSHNRLNDYIFSFDKMLDDRGNTAAYLLYAFTRIRSIARLANIDEEMLQKAARETKILLDHEKEWKLGRCILRFPEILQKILDDLFLHTLCDYIYELATAFTEFYDSCYCVEKDRQTGKILKVNMWRMLLCEAVAAVMAKGFDILGIKPVQRM train_WT_idx004538 train +nadph N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MTKPIVFSGAQPSGELTIGNYMGALRQWVNMQDDYHCIYCIVDQHAITVRQDAQKLRKATLDTLALYLACGIDPEKSTIFVQSHVPEHAQLGWALNCYTYFGELSRMTQFKDKSARYAENINAGLFDYPVLMAADILLYQTNLVPVGEDQKQHLELSRDIAQRFNALYGEIFKVPEPFIPKSGARVMSLLEPTKKMSKSDDNRNNVIGLLEDPKSVVKKIKRAVTDSDEPPVVRYDVQNKAGVSNLLDILSAVTGQSIPELEKQFEGKMYGHLKGEVADAVSGMLTELQERYHRFRNDEAFLQQVMKDGAEKASAHASRTLKAVYEAIGFVAKP train_WT_idx004539 train +nadph Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MTKPIVFSGAQPSGELTIGNYMGALRQWVNMQDDYHCIYCIVDQHAITVRQDAQKLRKATLDTLALYLACGIDPEKSTIFVQSHVPEHAQLGWALNCYTYFGELSRMTQFKDKSARYAENINAGLFDYPVLMAADILLYQTNLVPVGEDQKQHLELSRDIAQRFNALYGEIFKVPEPFIPKSGARVMSLLEPTKKMSKSDDNRNNVIGLLEDPKSVVKKIKRAVTDSDEPPVVRYDVQNKAGVSNLLDILSAVTGQSIPELEKQFEGKMYGHLKGEVADAVSGMLTELQERYHRFRNDEAFLQQVMKDGAEKASAHASRTLKAVYEAIGFVAKP train_WT_idx004540 train +1-pyrroline-2-carboxylate N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MKQTIFSGIQPSGSVTLGNYIGAMKQFVELQHDYNSYFCIVDQHAITVPQDRLELRKNIRNLAALYLAVGLDPEKATLFIQSEVPAHAQAGWMMQCVAYIGELERMTQFKDKSKGNEAVVSGLLTYPPLMAADILLYGTDLVPVGEDQKQHLELTRNLAERFNKKYNDIFTIPEVKIPKVGARIMSLNDPLKKMSKSDPNQKAYITLLDEPKQLEKKIKSAVTDSEGIVKFDKENKPGVSNLLTIYSILGNTTIEELEAKYEGKGYGEFKGDLAEVVVNALKPIQDRYYELIESEELDRILDEGAERANRTANKMLKKMENAMGLGRKRR train_WT_idx004541 train +nadph N[C@@H](Cc1cnc[nH]1)C(=O)O MAKNIQAIRGMNDYLPGETAIWQRIEGTLKNVLGSYGYSEIRLPIVEQTPLFKRAIGEVTDVVEKEMYTFEDRNGDSLTLRPEGTAGCVRAGIEHGLLYNQEQRLWYIGPMFRHERPQKGRYRQFHQLGCEVFGLQGPDIDAELIMLTARWWRALGISEHVTLELNSIGSLEARANYRDALVAFLEQHKEKLDEDCKRRMYTNPLRVLDSKNPEVQALLNDAPALGDYLDEESREHFAGLCKLLESAGIAYTVNQRLVRGLDYYNRTVFEWVTNSLGSQGTVCAGGRYDGLVEQLGGRATPAVGFAMGLERLVLLVQAVNPEFKADPVVDIYLVASGADTQSAAMALAERLRDELPGVKLMTNHGGGNFKKQFARADKWGARVAVVLGESEVANGTAVVKDLRSGEQTAVAQDSVAAHLRTLLG train_WT_idx004542 train +1-pyrroline-2-carboxylate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MAKNIQAIRGMNDYLPGETAIWQRIEGTLKNVLGSYGYSEIRLPIVEQTPLFKRAIGEVTDVVEKEMYTFEDRNGDSLTLRPEGTAGCVRAGIEHGLLYNQEQRLWYIGPMFRHERPQKGRYRQFHQLGCEVFGLQGPDIDAELIMLTARWWRALGISEHVTLELNSIGSLEARANYRDALVAFLEQHKEKLDEDCKRRMYTNPLRVLDSKNPEVQALLNDAPALGDYLDEESREHFAGLCKLLESAGIAYTVNQRLVRGLDYYNRTVFEWVTNSLGSQGTVCAGGRYDGLVEQLGGRATPAVGFAMGLERLVLLVQAVNPEFKADPVVDIYLVASGADTQSAAMALAERLRDELPGVKLMTNHGGGNFKKQFARADKWGARVAVVLGESEVANGTAVVKDLRSGEQTAVAQDSVAAHLRTLLG train_WT_idx004543 train +1-pyrroline-2-carboxylate O=P([O-])([O-])OP(=O)([O-])[O-] MDKKPLDVLISATGLWMSRTGTLHKIKHHEVSRSKIYIEMACGDHLVVNNSRSCRTARAFRHHKYRKTCKRCRVSDEDINNFLTRSTESKNSVKVRVVSAPKVKKAMPKSVSRAPKPLENSVSAKASTNTSRSVPSPAKSTPNSSVPASAPAPSLTRSQLDRVEALLSPEDKISLNMAKPFRELEPELVTRRKNDFQRLYTNDREDYLGKLERDITKFFVDRGFLEIKSPILIPAEYVERMGINNDTELSKQIFRVDKNLCLRPMLAPTLYNYLRKLDRILPGPIKIFEVGPCYRKESDGKEHLEEFTMVNFCQMGSGCTRENLEALIKEFLDYLEIDFEIVGDSCMVYGDTLDIMHGDLELSSAVVGPVSLDREWGIDKPWIGAGFGLERLLKVMHGFKNIKRASRSESYYNGISTNL train_WT_idx004544 train +nadph Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MRFDIKKVLELAEKDFETAWRETRALIKDKHIDNKYPRLKPVYGKPHPVMETIERLRQAYLRMGFEEMINPVIVDEMEIYKQFGPEAMAVLDRCFYLAGLPRPDVGLGNEKVEIIKNLGIDIDEEKKERLREVLHLYKKGAIDGDDLVFEIAKALNVSNEMGLKVLETAFPEFKDLKPESTTLTLRSHMTSGWFITLSSLIKKRKLPLKLFSIDRCFRREQREDRSHLMSYHSASCVVVGEDVSVDDGKVVAEGLLAQFGFTKFKFKPDEKKSKYYTPETQTEVYAYHPKLGEWIEVATFGVYSPIALAKYNIDVPVMNLGLGVERLAMIIYGYEDVRAMVYPQFYEYRLSDRDIAGMIRVDKVPILDEFYNFANELIDICIANKDKESPCSVEVKREFNFNGERRVIKVEIFENEPNKKLLGPSVLNEVYVYDGNIYGIPPTFEGVKEQYIPILKKAKEEGVSTNIRYIDGIIYKLVAKIEEALVSNVDEFKFRVPIVRSLSDINLKIDELALKQIMGENKVIDVRGPVFLNAKVEIK train_WT_idx004545 train +nadh N[C@@H](COP(=O)(O)O)C(=O)O MRFDIKKVLELAEKDFETAWRETRALIKDKHIDNKYPRLKPVYGKPHPVMETIERLRQAYLRMGFEEMINPVIVDEMEIYKQFGPEAMAVLDRCFYLAGLPRPDVGLGNEKVEIIKNLGIDIDEEKKERLREVLHLYKKGAIDGDDLVFEIAKALNVSNEMGLKVLETAFPEFKDLKPESTTLTLRSHMTSGWFITLSSLIKKRKLPLKLFSIDRCFRREQREDRSHLMSYHSASCVVVGEDVSVDDGKVVAEGLLAQFGFTKFKFKPDEKKSKYYTPETQTEVYAYHPKLGEWIEVATFGVYSPIALAKYNIDVPVMNLGLGVERLAMIIYGYEDVRAMVYPQFYEYRLSDRDIAGMIRVDKVPILDEFYNFANELIDICIANKDKESPCSVEVKREFNFNGERRVIKVEIFENEPNKKLLGPSVLNEVYVYDGNIYGIPPTFEGVKEQYIPILKKAKEEGVSTNIRYIDGIIYKLVAKIEEALVSNVDEFKFRVPIVRSLSDINLKIDELALKQIMGENKVIDVRGPVFLNAKVEIK train_WT_idx004546 train +1-pyrroline-2-carboxylate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MPVITLPDGSQRHYDHAVSPMDVALDIGPGLAKACIAGRVNGELVDACDLIENDAQLSIITAKDEEGLEIIRHSCAHLLGHAIKQLWPHTKMAIGPVIDNGFYYDVDLDRTLTQEDVEALEKRMHELAEKNYDVIKKKVSWHEARETFANRGESYKVSILDENIAHDDKPGLYFHEEYVDMCRGPHVPNMRFCHHFKLMKTAGAYWRGDSNNKMLQRIYGTAWADKKALNAYLQRLEEAAKRDHRKIGKQLDLYHMQEEAPGMVFWHNDGWTIFRELEVFVRSKLKEYQYQEVKGPFMMDRVLWEKTGHWDNYKDAMFTTSSENREYCIKPMNCPGHVQIFNQGLKSYRDLPLRMAEFGSCHRNEPSGSLHGLMRVRGFTQDDAHIFCTEEQIRDEVNGCIRLVYDMYSTFGFEKIVVKLSTRPEKRIGSDEMWDRAEADLAVALEENNIPFEYQLGEGAFYGPKIEFTLYDCLDRAWQCGTVQLDFSLPSRLSASYVGEDNERKVPVMIHRAILGSMERFIGILTEEFAGFFPTWLAPVQVVIMNITDSQSEYVNELTQKLSNAGIRVKADLRNEKIGFKIREHTLRRVPYMLVCGDKEVESGKVAVRTRRGKDLGSMDVNEVIEKLQQEIRSRSLKQLEE train_WT_idx004547 train +1-pyrroline-2-carboxylate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MPVITLPDGSQRHYDHAVSPMDVALDIGPGLAKACIAGRVNGELVDACDLIENDAQLSIITAKDEEGLEIIRHSCAHLLGHAIKQLWPHTKMAIGPVIDNGFYYDVDLDRTLTQEDVEALEKRMHELAEKNYDVIKKKVSWHEARETFANRGESYKVSILDENIAHDDKPGLYFHEEYVDMCRGPHVPNMRFCHHFKLMKTAGAYWRGDSNNKMLQRIYGTAWADKKALNAYLQRLEEAAKRDHRKIGKQLDLYHMQEEAPGMVFWHNDGWTIFRELEVFVRSKLKEYQYQEVKGPFMMDRVLWEKTGHWDNYKDAMFTTSSENREYCIKPMNCPGHVQIFNQGLKSYRDLPLRMAEFGSCHRNEPSGSLHGLMRVRGFTQDDAHIFCTEEQIRDEVNGCIRLVYDMYSTFGFEKIVVKLSTRPEKRIGSDEMWDRAEADLAVALEENNIPFEYQLGEGAFYGPKIEFTLYDCLDRAWQCGTVQLDFSLPSRLSASYVGEDNERKVPVMIHRAILGSMERFIGILTEEFAGFFPTWLAPVQVVIMNITDSQSEYVNELTQKLSNAGIRVKADLRNEKIGFKIREHTLRRVPYMLVCGDKEVESGKIAVRTRRGKDLGSMDVNEVIEKLQQEIRSRSLKQLEE train_WT_idx004548 train +1-pyrroline-2-carboxylate CC(C)C[C@H](N)C(=O)O MASVWQRLGFYASLLKRQLNGGPDVIKWERRVIPGCTRSIYSATGKWTKEYTLQTRKDVEKWWHQRIKEQASKISEADKSKPKFYVLSMFPYPSGKLHMGHVRVYTISDTIARFQKMRGMQVINPMGWDAFGLPAENAAVERNLHPQSWTQSNIKHMRKQLDRLGLCFSWDREITTCLPDYYKWTQYLFIKLYEAGLAYQKEALVNWDPVDQTVLANEQVDEHGCSWRSGAKVEQKYLRQWFIKTTAYAKAMQDALADLPEWYGIKGMQAHWIGDCVGCHLDFTLKVHGQATGEKLTAYTATPEAIYGTSHVAISPSHRLLHGHSSLKEALRMALVPGKDCLTPVMAVNMLTQQEVPVVILAKADLEGSLDSKIGIPSTSSEDTILAQTLGLAYSEVIETLPDGTERLSSSAEFTGMTRQDAFLALTQKARGKRVGGDVTSDKLKDWLISRQRYWGTPIPIVHCPVCGPTPVPLEDLPVTLPNIASFTGKGGPPLAMASEWVNCSCPRCKGAAKRETDTMDTFVDSAWYYFRYTDPHNPHSPFNTAVADYWMPVDLYIGGKEHAVMHLFYARFFSHFCHDQKMVKHREPFHKLLAQGLIKGQTFRLPSGQYLQREEVDLTGSVPVHAKTKEKLEVTWEKMSKSKHNGVDPEEVVEQYGIDTIRLYILFAAPPEKDILWDVKTDALPGVLRWQQRLWTLTTRFIEARASGKSPQPQLLSNKEKAEARKLWEYKNSVISQVTTHFTEDFSLNSAISQLMGLSNALSQASQSVILHSPEFEDALCALMVMAAPLAPHVTSEIWAGLALVPRKLCAHYTWDASVLLQAWPAVDPEFLQQPEVVQMAVLINNKACGKIPVPQQVARDQDKVHEFVLQSELGVRLLQGRSIKKSFLSPRTALINFLVQD train_WT_idx004550 train +nadh O=P([O-])([O-])OP(=O)([O-])[O-] MASVWQRLGFYASLLKRQLNGGPDVIKWERRVIPGCTRSIYSATGKWTKEYTLQTRKDVEKWWHQRIKEQASKISEADKSKPKFYVLSMFPYPSGKLHMGHVRVYTISDTIARFQKMRGMQVINPMGWDAFGLPAENAAVERNLHPQSWTQSNIKHMRKQLDRLGLCFSWDREITTCLPDYYKWTQYLFIKLYEAGLAYQKEALVNWDPVDQTVLANEQVDEHGCSWRSGAKVEQKYLRQWFIKTTAYAKAMQDALADLPEWYGIKGMQAHWIGDCVGCHLDFTLKVHGQATGEKLTAYTATPEAIYGTSHVAISPSHRLLHGHSSLKEALRMALVPGKDCLTPVMAVNMLTQQEVPVVILAKADLEGSLDSKIGIPSTSSEDTILAQTLGLAYSEVIETLPDGTERLSSSAEFTGMTRQDAFLALTQKARGKRVGGDVTSDKLKDWLISRQRYWGTPIPIVHCPVCGPTPVPLEDLPVTLPNIASFTGKGGPPLAMASEWVNCSCPRCKGAAKRETDTMDTFVDSAWYYFRYTDPHNPHSPFNTAVADYWMPVDLYIGGKEHAVMHLFYARFFSHFCHDQKMVKHREPFHKLLAQGLIKGQTFRLPSGQYLQREEVDLTGSVPVHAKTKEKLEVTWEKMSKSKHNGVDPEEVVEQYGIDTIRLYILFAAPPEKDILWDVKTDALPGVLRWQQRLWTLTTRFIEARASGKSPQPQLLSNKEKAEARKLWEYKNSVISQVTTHFTEDFSLNSAISQLMGLSNALSQASQSVILHSPEFEDALCALMVMAAPLAPHVTSEIWAGLALVPRKLCAHYTWDASVLLQAWPAVDPEFLQQPEVVQMAVLINNKACGKIPVPQQVARDQDKVHEFVLQSELGVRLLQGRSIKKSFLSPRTALINFLVQD train_WT_idx004551 train +1-pyrroline-2-carboxylate C/C(=C\C(=O)OCCCCCCCCC(=O)O)C[C@@H]1OC[C@H](C[C@@H]2O[C@H]2[C@@H](C)[C@H](C)O)[C@@H](O)[C@H]1O MTDYKATLNLPDTAFPMKAGLPQREPQILQRWNSIGLYGKLREIGKDRPKFVLHDGPPYANGTIHIGHALNKILKDMILRSKTLSGFDAPYVPGWDCHGLPIEHKVEVTYGKNLGADKTRELCRAYATEQIEGQKSEFIRLGVLGEWDNPYKTMNFKNEAGEIRALAEIVKGGFVFKGLKPVNWCFDCGSALAEAEVEYEDKKSSTIDVAFPIADDAKLAEAFGLASLAKPAAIVIWTTTPWTIPANQALNVHPEFTYALVDVGDRLLVLAEEMVESCLARYELQGSVIATATGSALELINFRHPFYDRLSPVYLADYVELGSGTGIVHCSPAYGVDDFVICKKYGMVNDDIINPVQSNGVYVPSLEFFGGQFIFKADQPIIEKLREVGALMQTAAIQHSYMHCWRHKTPLIYRATAQWFIGMDKEPTSGDTLRVRSLKAIEDTKFVPSWGQARLHSMIANRPDWCISRQRNWGVPIPFFLNKESGELHPRTVELMEVVAQRVEQQGIEAWFKLDAAELLGDEAPLYDKISDTLDVWFDSGTTHWHVLRGSHPMGHETGPRADLYLEGSDQHRGWFHSSLLTGCAIDNHAPYRELLTHGFTVDETGRKMSKSLKNVIEPKKINDTLGADIMRLWVASTDYSGEIAVSDQILARSADAYRRIRNTARFMLSNLTGFNPASDLLPAEDMLALDRWAVDRTLLLQRELQEHYGEYRFWNVYSKIHNFCVQELGGFYLDIIKDRQYTTGANSKARRSAQTALYHISEALVRWIAPILAFTADELWEYLPGERNESVMLNTWYEGLTELPADFELGREYWEGVMAVKVAVNKELEVQRAAKAVGGNLQAEVTLFAEDGLTADLAKLSNELRFVLITSTASLAPFTQAPADAVATEVPGLKLKVVKSAFPKCARCWHCREDVGVNPEHPEICGRCVDNISGEGEVRHYA train_WT_idx004552 train +nadh Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MATLQECKVKVDGEPKLSKNELKRRLKAEKKLAEKEAKQKELIEKQLSQAAAAAATNHTADNGVGVEEETLDPNQYYKIRSQAIHQLKVSGEDPYPHKFHVDISLTQFIQEYSQLQPGDHLTDITLKVAGRIHAKRASGGKLIFYDLRGEGVKLQVMANSRNYKSEEEFVRINNKLRRGDIIGVQGNPGKTKKGELSIIPYEITLLSPCLHMLPHLHFGLKDKETRYRQRYLDLILNDFVRQKFIVRAKIITYIRSFLDELGFLEIETPMMNIIPGGAVAKPFITYHNELDMNLYMRIAPELYHKMLVVGGIDRVYEIGRQFRNEGIDLTHNPEFTTCEFYMAYADYHDLMEITEKMLSGMVKSITGSYKITYHPDGPEGEAYEIDFTPPFRRISMVEELEKALGVKLPETSLFETEETRKILDDICVAKAVECPPPRTTARLLDKLVGEFLEVTCINPTFICDHPQIMSPLAKWHRSKEGLTERFELFVMKKEICNAYTELNDPMRQRQLFEEQAKAKAAGDDEAMFIDENFCTALEYGLPPTAGWGMGIDRVTMFLTDSNNIKEVLLFPAMKPEDKKETAAATETLESTTAGPSV train_WT_idx004553 train +1-pyrroline-2-carboxylate NCCCC[C@H](N)C(=O)O MATLQECKVKVDGEPKLSKNELKRRLKAEKKLAEKEAKQKELIEKQLSQAAAAAATNHTADNGVGVEEETLDPNQYYKIRSQAIHQLKVSGEDPYPHKFHVDISLTQFIQEYSQLQPGDHLTDITLKVAGRIHAKRASGGKLIFYDLRGEGVKLQVMANSRNYKSEEEFVRINNKLRRGDIIGVQGNPGKTKKGELSIIPYEITLLSPCLHMLPHLHFGLKDKETRYRQRYLDLILNDFVRQKFIVRAKIITYIRSFLDELGFLEIETPMMNIIPGGAVAKPFITYHNELDMNLYMRIAPELYHKMLVVGGIDRVYEIGRQFRNEGIDLTHNPEFTTCEFYMAYADYHDLMEITEKMLSGMVKSITGSYKITYHPDGPEGEAYEIDFTPPFRRISMVEELEKALGVKLPETSLFETEETRKILDDICVAKAVECPPPRTTARLLDKLVGEFLEVTCINPTFICDHPQIMSPLAKWHRSKEGLTERFELFVMKKEICNAYTELNDPMRQRQLFEEQAKAKAAGDDEAMFIDENFCTALEYGLPPTAGWGMGIDRVTMFLTDSNNIKEVLLFPAMKPEDKKETAAATETLESTTAGPSV train_WT_idx004554 train +1-pyrroline-2-carboxylate NCCCC[C@H](N)C(=O)O MAAVQAAEVKVDGSEPKLSKNELKRRLKAEKKVAEKEAKQKELSEKQLSQATAAATNHTTDNGVGPEEESVDPNQYYKIRSQAIHQLKVNGEDPYPHKFHVDISLTDFIQKYSHLQPGDHLTDITLKVAGRIHAKRASGGKLIFYDLRGEGVKLQVMANSRNYKSEEEFIHINNKLRRGDIIGVQGNPGKTKKGELSIIPYEITLLSPCLHMLPHLHFGLKDKETRYRQRYLDLILNDFVRQKFIIRSKIITYIRSFLDELGFLEIETPMMNIIPGGAVAKPFITYHNELDMNLYMRIAPELYHKMLVVGGIDRVYEIGRQFRNEGIDLTHNPEFTTCEFYMAYADYHDLMEITEKMVSGMVKHITGSYKVTYHPDGPEGQAYDVDFTPPFRRINMVEELEKALGMKLPETNLFETEETRKILDDICVAKAVECPPPRTTARLLDKLVGEFLEVTCINPTFICDHPQIMSPLAKWHRSKEGLTERFELFVMKKEICNAYTELNDPMRQRQLFEEQAKAKAAGDDEAMFIDENFCTALEYGLPPTAGWGMGIDRVAMFLTDSNNIKEVLLFPAMKPEDKKENVATTDTLESTTVGTSV train_WT_idx004555 train +delta1-piperideine-2-carboxylate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MDLPKAYDPKSVEPKWAEKWAKNPFVANPKSGKPPFVIFMPPPNVTGSLHMGHALDNSLQDALIRYKRMRGFEAVWLPGTDHAGIATQVVVERLLLKEGKTRHDLGREKFLERVWQWKEESGGTILKQLKRLGASADWSREAFTMDEKRSRAVRYAFSRYYHEGLAYRAPRLVNWCPRCETTLSDLEVETEPTPGKLYTLRYEVEGGGFIEIATVRPETVFADQAIAVHPEDERYRHLLGKRARIPLTEVWIPILADPAVEKDFGTGALKVTPAHDPLDYEIGERHGLKPVSVINLEGRMEGERVPEALRGLDRFEARRKAVELFREAGHLVKEEDYTIALATCSRCGTPIEYAIFPQWWLRMRPLAEEVLKGLRRGDIAFVPERWKKVNMDWLENVKDWNISRQLWWGHQIPAWYCEDCQAVNVPRPERYLEDPTSCEACGSPRLKRDEDVFDTWFSSALWPLSTLGWPEETEDLKAFYPGDVLVTGYDILFLWVSRMEVSGYHFMGERPFKTVLLHGLVLDEKGQKMSKSKGNVIDPLEMVERYGADALRFALIYLATGGQDIRLDLRWLEMARNFANKLYNAARFVLLSREGFQAKEDTPTLADRFMRSRLSRGVEEITALYEALDLAQAAREVYELVWSEFCDWYLEAAKPALKAGNAHTLRTLEEVLAVLLKLLHPMMPFLTSELYQALTGKEELALEAWPEPGGRDEEAERAFEALKQAVTAVRALKAEAGLPPAQEVRVYLEGETAPVEENLEVFRFLSRADLLPERPAKALVKAMPRVTARMPLEGLLDVEEWRRRQEKRLKELLALAERSQRKLASPGFREKAPKEVVEAEEARLKENLEQAERIREALSQIG train_WT_idx004556 train +nadh Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MEKTYNPQDIEQPLYEHWEKQGYFKPNGDESQESFCIMIPPPNVTGSLHMGHAFQQTIMDTMIRYQRMQGKNTLWQVGTDHAGIATQMVVERKIAAEEGKTRHDYGREAFIDKIWEWKAESGGTITRQMRRLGNSVDWERERFTMDEGLSNAVKEVFVRLYKEDLIYRGKRLVNWDPKLRTAISDLEVENRESKGSMWHIRYPLADGAKTADGKDYLVVATTRPETLLGDTGVAVNPEDPRYKDLIGKYVILPLVNRRIPIVGDEHADMEKGTGCVKITPAHDFNDYEVGKRHALPMINILTFDGDIRESAQVFDTKGNESDVYSSEIPAEFQKLERFAARKAVVAAVDALGLLEEIKPHDLTVPYGDRGGVVIEPMLTDQWYVRADVLAKPAVEAVENGDIQFVPKQYENMYFSWMRDIQDWCISRQLWWGHRIPAWYDEAGNVYVGRNEDEVRKENNLGADVVLRQDEDVLDTWFSSALWTFSTLGWPENTDALRQFHPTSVMVSGFDIIFFWIARMIMMTMHFIKDENGKPQVPFHTVYMTGLIRDDEGQKMSKSKGNVIDPLDMVDGISLPELLEKRTGNMMQPQLADKIRKRTEKQFPNGIEPHGTDALRFTLAALASTGRDINWDMKRLEGYRNFCNKLWNASRFVLMNTEGQDCGFNGGEMTLSLADRWILAEFNQTIKAYREALDSFRFDIAAGILYEFTWNQFCDWYLELTKPVMNGGTEAELRGTRHTLVTVLEGLLRLAHPIIPFITETIWQRVKVLCGITADTIMLQPFPQYDASQVDEAALADTEWLKQAIVAVRNIRAEMNIAPGKPLELLLRGCSADAERRVNENRGFLQTLARLESITVLPADDKGPVSVTKIIDGAELLIPMAGLINKEDELARLAKEVAKIEGEISRIENKLANEGFVARAPEAVIAKEREKLEGYAEAKAKLIEQQAVIAAL train_WT_idx004557 train +l-proline CC(C)[C@H](N)C(=O)O MEKTYNPQDIEQPLYEHWEKQGYFKPNGDESQESFCIMIPPPNVTGSLHMGHAFQQTIMDTMIRYQRMQGKNTLWQVGTDHAGIATQMVVERKIAAEEGKTRHDYGREAFIDKIWEWKAESGGTITRQMRRLGNSVDWERERFTMDEGLSNAVKEVFVRLYKEDLIYRGKRLVNWDPKLRTAISDLEVENRESKGSMWHIRYPLADGAKTADGKDYLVVATTRPETLLGDTGVAVNPEDPRYKDLIGKYVILPLVNRRIPIVGDEHADMEKGTGCVKITPAHDFNDYEVGKRHALPMINILTFDGDIRESAQVFDTKGNESDVYSSEIPAEFQKLERFAARKAVVAAVDALGLLEEIKPHDLTVPYGDRGGVVIEPMLTDQWYVRADVLAKPAVEAVENGDIQFVPKQYENMYFSWMRDIQDWCISRQLWWGHRIPAWYDEAGNVYVGRNEDEVRKENNLGADVVLRQDEDVLDTWFSSALWTFSTLGWPENTDALRQFHPTSVMVSGFDIIFFWIARMIMMTMHFIKDENGKPQVPFHTVYMTGLIRDDEGQKMSKSKGNVIDPLDMVDGISLPELLEKRTGNMMQPQLADKIRKRTEKQFPNGIEPHGTDALRFTLAALASTGRDINWDMKRLEGYRNFCNKLWNASRFVLMNTEGQDCGFNGGEMTLSLADRWILAEFNQTIKAYREALDSFRFDIAAGILYEFTWNQFCDWYLELTKPVMNGGTEAELRGTRHTLVTVLEGLLRLAHPIIPFITETIWQRVKVLCGITADTIMLQPFPQYDASQVDEAALADTEWLKQAIVAVRNIRAEMNIAPGKPLELLLRGCSADAERRVNENRGFLQTLARLESITVLPADDKGPVSVTKIIDGAELLIPMAGLINKEDELARLAKEVAKIEGEISRIENKLANEGFVARAPEAVIAKEREKLEGYAEAKAKLIEQQAVIAAL train_WT_idx004558 train +nadp+ NCC(=O)O MSQTHKHAIPANIADRCLINPEQYETKYKQSINDPDTFWGEQGKILDWITPYQKVKNTSFAPGNVSIKWYEDGTLNLAANCLDRHLQENGDRTAIIWEGDDTSQSKHISYRELHRDVCRFANTLLDLGIKKGDVVAIYMPMVPEAAVAMLACARIGAVHSVIFGGFSPEAVAGRIIDSSSRLVITADEGVRAGRSIPLKKNVDDALKNPNVTSVEHVIVLKRTGSDIDWQEGRDLWWRDLIEKASPEHQPEAMNAEDPLFILYTSGSTGKPKGVLHTTGGYLVYAATTFKYVFDYHPGDIYWCTADVGWVTGHSYLLYGPLACGATTLMFEGVPNWPTPARMCQVVDKHQVNILYTAPTAIRALMAEGDKAIEGTDRSSLRILGSVGEPINPEAWEWYWKKIGKEKCPVVDTWWQTETGGFMITPLPGAIELKAGSATRPFFGVQPALVDNEGHPQEGATEGNLVITDSWPGQARTLFGDHERFEQTYFSTFKNMYFSGDGARRDEDGYYWITGRVDDVLNVSGHRLGTAEIESALVAHPKIAEAAVVGIPHAIKGQAIYAYVTLNHGEEPSPELYAEVRNWVRKEIGPLATPDVLHWTDSLPKTRSGKIMRRILRKIAAGDTSNLGDTSTLADPGVVEKLLEEKQAIAMPS train_WT_idx004560 train +5,10-methylenetetrahydrofolate CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS MSQTHKHAIPANIADRCLINPEQYETKYKQSINDPDTFWGEQGKILDWITPYQKVKNTSFAPGNVSIKWYEDGTLNLAANCLDRHLQENGDRTAIIWEGDDTSQSKHISYRELHRDVCRFANTLLDLGIKKGDVVAIYMPMVPEAAVAMLACARIGAVHSVIFGGFSPEAVAGRIIDSSSRLVITADEGVRAGRSIPLKKNVDDALKNPNVTSVEHVIVLKRTGSDIDWQEGRDLWWRDLIEKASPEHQPEAMNAEDPLFILYTSGSTGKPKGVLHTTGGYLVYAATTFKYVFDYHPGDIYWCTADVGWVTGHSYLLYGPLACGATTLMFEGVPNWPTPARMCQVVDKHQVNILYTAPTAIRALMAEGDKAIEGTDRSSLRILGSVGEPINPEAWEWYWKKIGKEKCPVVDTWWQTETGGFMITPLPGAIELKAGSATRPFFGVQPALVDNEGHPQEGATEGNLVITDSWPGQARTLFGDHERFEQTYFSTFKNMYFSGDGARRDEDGYYWITGRVDDVLNVSGHRLGTAEIESALVAHPKIAEAAVVGIPHAIKGQAIYAYVTLNHGEEPSPELYAEVRNWVRKEIGPLATPDVLHWTDSLPKTRSGKIMRRILRKIAAGDTSNLGDTSTLADPGVVEKLLEEKQAIAMPS train_WT_idx004561 train +nadp+ CC(=O)[O-] MSQTHKHAIPANIADRCLINPEQYETKYKQSINDPDTFWGEQGKILDWITPYQKVKNTSFAPGNVSIKWYEDGTLNLAANCLDRHLQENGDRTAIIWEGDDTSQSKHISYRELHRDVCRFANTLLDLGIKKGDVVAIYMPMVPEAAVAMLACARIGAVHSVIFGGFSPEAVAGRIIDSSSRLVITADEGVRAGRSIPLKKNVDDALKNPNVTSVEHVIVLKRTGSDIDWQEGRDLWWRDLIEKASPEHQPEAMNAEDPLFILYTSGSTGKPKGVLHTTGGYLVYAATTFKYVFDYHPGDIYWCTADVGWVTGHSYLLYGPLACGATTLMFEGVPNWPTPARMCQVVDKHQVNILYTAPTAIRALMAEGDKAIEGTDRSSLRILGSVGEPINPEAWEWYWKKIGKEKCPVVDTWWQTETGGFMITPLPGAIELKAGSATRPFFGVQPALVDNEGHPQEGATEGNLVITDSWPGQARTLFGDHERFEQTYFSTFKNMYFSGDGARRDEDGYYWITGRVDDVLNVSGHRLGTAEIESALVAHPKIAEAAVVGIPHAIKGQAIYAYVTLNHGEEPSPELYAEVRNWVRKEIGPLATPDVLHWTDSLPKTRSGKIMRRILRKIAAGDTSNLGDTSTLADPGVVEKLLEEKQAIAMPS train_WT_idx004562 train +pyruvate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MDRVAKAREIIEKAKAENRPLVEPEAKEILKLYGIPVPEFKVARNEEEAVKFSGEIGYPVVMKIVSPQIIHKSDAGGVKINIKNDEEAREAFRTIMQNARNYKPDADLWGVIIYRMLPLGREVIVGMIRDPQFGPAVMFGLGGIFVEILKDVSFRVAPITKEDALEMIREIKAYPILAGARGEKPVNIEALADIIVKVGELALELPEIKEIDINPIFAYEDSAIAVDARMIL train_WT_idx004563 train +l-lysine N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 MSLEALFNPKSVAVIGASAKPGKIGYAIMKNLIEYGYEGKIYPVNIKGGEIEINGRKFKVYKSVLEIPDEVDMAVIVVPAKFVPQVLEECGQKGVKVVPIISSGFGELGEEGKKVEQQLVETARKYGMRILGPNIFGVVYTPAKLNATFGPTDVLPGPLALISQSGALGIALMGWTILEKIGLSAVVSVGNKADIDDADLLEFFKDDENTRAILIYMEGVKDGRRFMEVAKEVSKKKPIIVIKAGRSERGAKAAASHTGSLAGSDKVYSAAFKQSGVLRAYTIGEAFDWARALSNLPEPQGDNVVIITNGGGIGVMATDAAEEEGLHLYDNLEELKIFANHMPPFGSYKNPVDLTGMADGKSYEGAIRDALAHPEMHSIAVLYCQTAVLDPRELAEIVIREYNESGRKKPLVVAIVGGIEAKEAIDMLNENGIPAYPEPERAIKALSALYKWSKWKAKHKEK train_WT_idx004566 train +2-oxoglutarate CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MDRVAKAREIIEKAKAENRPLVEPEAKEILKLYGIPVPEFKVARNEEEAVKFSGEIGYPVVMKIVSPQIIHKSDAGGVKINIKNDEEAREAFRTIMQNARNYKPDADLWGVIIYRMLPLGREVIVGMIRDPQFGPAVMFGLGGIFVEILKDVSFRVAPITKEDALEMIREIKAYPILAGARGEKPVNIEALADIIVKVGELALELPEIKEIDINPIFAYEDSAIAVDARMIL train_WT_idx004567 train +oxaloacetate CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS MSLEALFNPKSVAVIGASAKPGKIGYAIMKNLIEYGYEGKIYPVNIKGGEIEINGRKFKVYKSVLEIPDEVDMAVIVVPAKFVPQVLEECGQKGVKVVPIISSGFGELGEEGKKVEQQLVETARKYGMRILGPNIFGVVYTPAKLNATFGPTDVLPGPLALISQSGALGIALMGWTILEKIGLSAVVSVGNKADIDDADLLEFFKDDENTRAILIYMEGVKDGRRFMEVAKEVSKKKPIIVIKAGRSERGAKAAASHTGSLAGSDKVYSAAFKQSGVLRAYTIGEAFDWARALSNLPEPQGDNVVIITNGGGIGVMATDAAEEEGLHLYDNLEELKIFANHMPPFGSYKNPVDLTGMADGKSYEGAIRDALAHPEMHSIAVLYCQTAVLDPRELAEIVIREYNESGRKKPLVVAIVGGIEAKEAIDMLNENGIPAYPEPERAIKALSALYKWSKWKAKHKEK train_WT_idx004570 train +pyruvate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MDRVAKAREIIEKAKAENRPLVEPEAKEILKLYGIPVPEFKVARNEEEAVKFSGEIGYPVVMKIVSPQIIHKSDAGGVKINIKNDEEAREAFRTIMQNARNYKPDADLWGVIIYRMLPLGREVIVGMIRDPQFGPAVMFGLGGIFVEILKDVSFRVAPITKEDALEMIREIKAYPILAGARGEKPVNIEALADIIVKVGELALELPEIKEIDINPIFAYEDSAIAVDARMIL train_WT_idx004571 train +glutarate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSLEALFNPKSVAVIGASAKPGKIGYAIMKNLIEYGYEGKIYPVNIKGGEIEINGRKFKVYKSVLEIPDEVDMAVIVVPAKFVPQVLEECGQKGVKVVPIISSGFGELGEEGKKVEQQLVETARKYGMRILGPNIFGVVYTPAKLNATFGPTDVLPGPLALISQSGALGIALMGWTILEKIGLSAVVSVGNKADIDDADLLEFFKDDENTRAILIYMEGVKDGRRFMEVAKEVSKKKPIIVIKAGRSERGAKAAASHTGSLAGSDKVYSAAFKQSGVLRAYTIGEAFDWARALSNLPEPQGDNVVIITNGGGIGVMATDAAEEEGLHLYDNLEELKIFANHMPPFGSYKNPVDLTGMADGKSYEGAIRDALAHPEMHSIAVLYCQTAVLDPRELAEIVIREYNESGRKKPLVVAIVGGIEAKEAIDMLNENGIPAYPEPERAIKALSALYKWSKWKAKHKEK train_WT_idx004572 train +n,n-dimethylglycine N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 MLDYFFNPRGIAVIGASNDPKKLGYEVFKNLKEYQGGKVYPVNVREEEVQGVKAYKSVKEIPGEVDLAIIVVPKKFVKQTLIECGEKGVKGVVIITAGFGETGEEGKREEKELVEIAHKYGMRIIGPNCVGIMNTHANLNATFITVAKKGNVAFISQSGALGAGIVYKTIKEDIGFSKFISVGNMADLDFADLMEYLADTQEDKAIALYIEGIKDGRRFIEVAKKVTKKKPVIALKAGKSESGSRAAASHTGSLAGSWKIYEAAFKQSGVLVANTIDEMLSMARAFTQPLPKGNRVAIMTNAGGPGVLTADEIDKRGLKLANLEEKTIEELRSFLPPMAAVKNPVDMIASARGEDYYRTAKLLLQDPNVDILIAICVVPTFAGMTPTEHAEGIIRAVKEVNNGKPVLALFMAGYVSEKAKELLEKNGIPTYERPEDVAAAAYALVQQAKNVGGGVNG train_WT_idx004573 train +n,n-dimethylglycine N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 MKGEALKIIEEVLAQGRTAMVEYEAKQVLKAYGLPVPEEKLAKTLDEALKYAEEIGYPVAMKLMSPQILHKSDAKVVMLNIKSPEELKKKWEEIHENARKYRPDAEIFGVLIAPMLKPGREVIIGVTEDPQFGHAIMFGLGGIFVEILKDVTFRIIPITEKDARKMITEIKAYPILAGARGEEPADIEAIVDMLLKVSKLVDDLKDYIKEMDLNPVFVYRKGEGAVVVDARIILKG train_WT_idx004574 train +n,n-dimethylglycine O=P([O-])([O-])[O-] MLDYFFNPRGIAVIGASNDPKKLGYEVFKNLKEYQGGKVYPVNVREEEVQGVKAYKSVKEIPGEVDLAIIVVPKKFVKQTLIECGEKGVKGVVIITAGFGETGEEGKREEKELVEIAHKYGMRIIGPNCVGIMNTHANLNATFITVAKKGNVAFISQSGALGAGIVYKTIKEDIGFSKFISVGNMADLDFADLMEYLADTQEDKAIALYIEGIKDGRRFIEVAKKVTKKKPVIALKAGKSESGSRAAASHTGSLAGSWKIYEAAFKQSGVLVANTIDEMLSMARAFTQPLPKGNRVAIMTNAGGPGVLTADEIDKRGLKLANLEEKTIEELRSFLPPMAAVKNPVDMIASARGEDYYRTAKLLLQDPNVDILIAICVVPTFAGMTPTEHAEGIIRAVKEVNNGKPVLALFMAGYVSEKAKELLEKNGIPTYERPEDVAAAAYALVQQAKNVGGGVNG train_WT_idx004575 train +n,n-dimethylglycine O=P([O-])([O-])[O-] MKGEALKIIEEVLAQGRTAMVEYEAKQVLKAYGLPVPEEKLAKTLDEALKYAEEIGYPVAMKLMSPQILHKSDAKVVMLNIKSPEELKKKWEEIHENARKYRPDAEIFGVLIAPMLKPGREVIIGVTEDPQFGHAIMFGLGGIFVEILKDVTFRIIPITEKDARKMITEIKAYPILAGARGEEPADIEAIVDMLLKVSKLVDDLKDYIKEMDLNPVFVYRKGEGAVVVDARIILKG train_WT_idx004576 train +n1,n11-diethylnorspermine Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MLDYFFNPRGIAVIGASNDPKKLGYEVFKNLKEYQGGKVYPVNVREEEVQGVKAYKSVKEIPGEVDLAIIVVPKKFVKQTLIECGEKGVKGVVIITAGFGETGEEGKREEKELVEIAHKYGMRIIGPNCVGIMNTHANLNATFITVAKKGNVAFISQSGALGAGIVYKTIKEDIGFSKFISVGNMADLDFADLMEYLADTQEDKAIALYIEGIKDGRRFIEVAKKVTKKKPVIALKAGKSESGSRAAASHTGSLAGSWKIYEAAFKQSGVLVANTIDEMLSMARAFTQPLPKGNRVAIMTNAGGPGVLTADEIDKRGLKLANLEEKTIEELRSFLPPMAAVKNPVDMIASARGEDYYRTAKLLLQDPNVDILIAICVVPTFAGMTPTEHAEGIIRAVKEVNNGKPVLALFMAGYVSEKAKELLEKNGIPTYERPEDVAAAAYALVQQAKNVGGGVNG train_WT_idx004577 train +5,10-methylenetetrahydromethanopterin CC(C)C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MLDYFFNPRGIAVIGASNDPKKLGYEVFKNLKEYQGGKVYPVNVREEEVQGVKAYKSVKEIPGEVDLAIIVVPKKFVKQTLIECGEKGVKGVVIITAGFGETGEEGKREEKELVEIAHKYGMRIIGPNCVGIMNTHANLNATFITVAKKGNVAFISQSGALGAGIVYKTIKEDIGFSKFISVGNMADLDFADLMEYLADTQEDKAIALYIEGIKDGRRFIEVAKKVTKKKPVIALKAGKSESGSRAAASHTGSLAGSWKIYEAAFKQSGVLVANTIDEMLSMARAFTQPLPKGNRVAIMTNAGGPGVLTADEIDKRGLKLANLEEKTIEELRSFLPPMAAVKNPVDMIASARGEDYYRTAKLLLQDPNVDILIAICVVPTFAGMTPTEHAEGIIRAVKEVNNGKPVLALFMAGYVSEKAKELLEKNGIPTYERPEDVAAAAYALVQQAKNVGGGVNG train_WT_idx004579 train +n6-(delta2-isopentenyl)-adenine CC(C)C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MKGEALKIIEEVLAQGRTAMVEYEAKQVLKAYGLPVPEEKLAKTLDEALKYAEEIGYPVAMKLMSPQILHKSDAKVVMLNIKSPEELKKKWEEIHENARKYRPDAEIFGVLIAPMLKPGREVIIGVTEDPQFGHAIMFGLGGIFVEILKDVTFRIIPITEKDARKMITEIKAYPILAGARGEEPADIEAIVDMLLKVSKLVDDLKDYIKEMDLNPVFVYRKGEGAVVVDARIILKG train_WT_idx004580 train +1,4-naphthoquinone CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)Cc1ccccc1 MLDYFFNPRGIAVIGASNDPKKLGYEVFKNLKEYQGGKVYPVNVREEEVQGVKAYKSVKEIPGEVDLAIIVVPKKFVKQTLIECGEKGVKGVVIITAGFGETGEEGKREEKELVEIAHKYGMRIIGPNCVGIMNTHANLNATFITVAKKGNVAFISQSGALGAGIVYKTIKEDIGFSKFISVGNMADLDFADLMEYLADTQEDKAIALYIEGIKDGRRFIEVAKKVTKKKPVIALKAGKSESGSRAAASHTGSLAGSWKIYEAAFKQSGVLVANTIDEMLSMARAFTQPLPKGNRVAIMTNAGGPGVLTADEIDKRGLKLANLEEKTIEELRSFLPPMAAVKNPVDMIASARGEDYYRTAKLLLQDPNVDILIAICVVPTFAGMTPTEHAEGIIRAVKEVNNGKPVLALFMAGYVSEKAKELLEKNGIPTYERPEDVAAAAYALVQQAKNVGGGVNG train_WT_idx004581 train +2,3-dimethoxy-5-methyl-1,4-benzoquinone CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)Cc1ccccc1 MKGEALKIIEEVLAQGRTAMVEYEAKQVLKAYGLPVPEEKLAKTLDEALKYAEEIGYPVAMKLMSPQILHKSDAKVVMLNIKSPEELKKKWEEIHENARKYRPDAEIFGVLIAPMLKPGREVIIGVTEDPQFGHAIMFGLGGIFVEILKDVTFRIIPITEKDARKMITEIKAYPILAGARGEEPADIEAIVDMLLKVSKLVDDLKDYIKEMDLNPVFVYRKGEGAVVVDARIILKG train_WT_idx004582 train +nadh CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS MKGEALKIIEEVLAQGRTAMVEYEAKQVLKAYGLPVPEEKLAKTLDEALKYAEEIGYPVAMKLMSPQILHKSDAKVVMLNIKSPEELKKKWEEIHENARKYRPDAEIFGVLIAPMLKPGREVIIGVTEDPQFGHAIMFGLGGIFVEILKDVTFRIIPITEKDARKMITEIKAYPILAGARGEEPADIEAIVDMLLKVSKLVDDLKDYIKEMDLNPVFVYRKGEGAVVVDARIILKG train_WT_idx004584 train +nadh O=C([O-])Cc1c[nH]c2ccccc12 MKGEALKIIEEVLAQGRTAMVEYEAKQVLKAYGLPVPEEKLAKTLDEALKYAEEIGYPVAMKLMSPQILHKSDAKVVMLNIKSPEELKKKWEEIHENARKYRPDAEIFGVLIAPMLKPGREVIIGVTEDPQFGHAIMFGLGGIFVEILKDVTFRIIPITEKDARKMITEIKAYPILAGARGEEPADIEAIVDMLLKVSKLVDDLKDYIKEMDLNPVFVYRKGEGAVVVDARIILKG train_WT_idx004586 train +nadh CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MERLFYPKVVAVIGASPQEGKVGNTIMKNLRNFSGTVYAVNPKYREILGFPCYPSVLKIPENVDLAIIVVPAKLVPKAVEECGRKDVEGAVVISAGFKEAGIEGAKLERELVEVAERYGVKLVGPNCLGMINTEIAMNATFSRVAPEKGRIAFLSQSGAFILAVLEWSKRNGVGFSKVVSLGNKAMLDESDFLEYLAKDDSTDVILIYMEGVEDGRKFMRVAKSVARRKPVVVMKAGKSQSGAKAASSHTGSLAGSYEAYRAAFRQSGVIEASSVEELFDFALLLLKYRKAGNLAILTNSGGPGVMAADACDQFGVPLANFNFETIRKLKEFLPAESNFYNPVDILGDASAERFSRSLQILSEDENVDIVLTILTPTAQMDFLKAAESVVGKNAVCCFMGGESVDESERILRSSGIPNFFDPVRAVRAISVLGRYSKISAKERVKEDLDVSVEREKAEEIIEKLLESGGRVVGAEGLPVLEAYGIEVAPYGIARNVDEARDIAESIGYPVVLKVVSPDVVHKSDVGGVKLNVGENDLEKAFFEILSNVEGRMPKARIEGVLVQKMVDGGKELIVGMKRDPQFGPMIMFGMGGVYVEVLKDVSFRIAPITRREAHEMVREVKAYRILRGLRGEKPADIDAIADLLLRVSKLSLDHPEVLEMDLNPVKVFESGYAVVDFRMVLGEEV train_WT_idx004587 train +nadh O=P([O-])([O-])[O-] MERLFYPKVVAVIGASPQEGKVGNTIMKNLRNFSGTVYAVNPKYREILGFPCYPSVLKIPENVDLAIIVVPAKLVPKAVEECGRKDVEGAVVISAGFKEAGIEGAKLERELVEVAERYGVKLVGPNCLGMINTEIAMNATFSRVAPEKGRIAFLSQSGAFILAVLEWSKRNGVGFSKVVSLGNKAMLDESDFLEYLAKDDSTDVILIYMEGVEDGRKFMRVAKSVARRKPVVVMKAGKSQSGAKAASSHTGSLAGSYEAYRAAFRQSGVIEASSVEELFDFALLLLKYRKAGNLAILTNSGGPGVMAADACDQFGVPLANFNFETIRKLKEFLPAESNFYNPVDILGDASAERFSRSLQILSEDENVDIVLTILTPTAQMDFLKAAESVVGKNAVCCFMGGESVDESERILRSSGIPNFFDPVRAVRAISVLGRYSKISAKERVKEDLDVSVEREKAEEIIEKLLESGGRVVGAEGLPVLEAYGIEVAPYGIARNVDEARDIAESIGYPVVLKVVSPDVVHKSDVGGVKLNVGENDLEKAFFEILSNVEGRMPKARIEGVLVQKMVDGGKELIVGMKRDPQFGPMIMFGMGGVYVEVLKDVSFRIAPITRREAHEMVREVKAYRILRGLRGEKPADIDAIADLLLRVSKLSLDHPEVLEMDLNPVKVFESGYAVVDFRMVLGEEV train_WT_idx004588 train +hexacyanoferrate(iii) CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS MERLFYPKVVAVIGASPQEGKVGNTIMKNLRNFSGTVYAVNPKYREILGFPCYPSVLKIPENVDLAIIVVPAKLVPKAVEECGRKDVEGAVVISAGFKEAGIEGAKLERELVEVAERYGVKLVGPNCLGMINTEIAMNATFSRVAPEKGRIAFLSQSGAFILAVLEWSKRNGVGFSKVVSLGNKAMLDESDFLEYLAKDDSTDVILIYMEGVEDGRKFMRVAKSVARRKPVVVMKAGKSQSGAKAASSHTGSLAGSYEAYRAAFRQSGVIEASSVEELFDFALLLLKYRKAGNLAILTNSGGPGVMAADACDQFGVPLANFNFETIRKLKEFLPAESNFYNPVDILGDASAERFSRSLQILSEDENVDIVLTILTPTAQMDFLKAAESVVGKNAVCCFMGGESVDESERILRSSGIPNFFDPVRAVRAISVLGRYSKISAKERVKEDLDVSVEREKAEEIIEKLLESGGRVVGAEGLPVLEAYGIEVAPYGIARNVDEARDIAESIGYPVVLKVVSPDVVHKSDVGGVKLNVGENDLEKAFFEILSNVEGRMPKARIEGVLVQKMVDGGKELIVGMKRDPQFGPMIMFGMGGVYVEVLKDVSFRIAPITRREAHEMVREVKAYRILRGLRGEKPADIDAIADLLLRVSKLSLDHPEVLEMDLNPVKVFESGYAVVDFRMVLGEEV train_WT_idx004590 train +hexacyanoferrate(iii) CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)Cc1ccccc1 MLLLEHESKALLEKYGIKTAKCIFCETEEQAVKAAKEIGFPVVMKVAGREIVHKSDVGGVILNVKSEDEVREVFQRLMSIPKAEGVNIQPQLEKGIEVIVGVAENEQFGSVAMFGLGGVFVEVLKDVSFRLLPLTRRDAEEMVREVKGYKLLEGYRRVKGDVGAVVDLLLKLNEVVERESIVEMDLNPVFVYERGAVVADARIVVGERKRFDYTIPDLRDLFYPKSVAVIGASRTVGKPGFNIVWNLKQNGFMGKIYPVNPNADKILELKCYPSILDIPDEVDMAIIAVPAKIVPEVMAECAQKGIKGAVIVSSGFSEEGEKGAEYERRVLEIAKKHGIRIFGPNTTGVLNTENGFITSFAIQPVIKKGNIGIIAQTGLFLGIMMDIVTSNHPSIGFSKIVGMGNKIDVEDYEVLDFLLKDEQTKVIGIYMEGIKNGRAFYDVASSAEKPIVVFKSGRTEYGQKAAMSHTASICGDDDVFDAVCRQANLVRVYSFDELFDVTKAFSLQPLPKGDRVAIIHYTGSGCVQGSDAAYFAGLKLAEFSKDTVDKISEVTPEWHNVNNPIDIWPMVEYYGAFKAYQTAIEAVMEDEGVDSVIACVWANRLINADFEPDYKSLKKYGKPIYFCVEGARDVVFDHKNALELNGIPVYTNVINAVNVLGKVTKYAKRRIQS train_WT_idx004591 train +hexacyanoferrate(iii) CC(=O)[O-] MLLLEHESKALLEKYGIKTAKCIFCETEEQAVKAAKEIGFPVVMKVAGREIVHKSDVGGVILNVKSEDEVREVFQRLMSIPKAEGVNIQPQLEKGIEVIVGVAENEQFGSVAMFGLGGVFVEVLKDVSFRLLPLTRRDAEEMVREVKGYKLLEGYRRVKGDVGAVVDLLLKLNEVVERESIVEMDLNPVFVYERGAVVADARIVVGERKRFDYTIPDLRDLFYPKSVAVIGASRTVGKPGFNIVWNLKQNGFMGKIYPVNPNADKILELKCYPSILDIPDEVDMAIIAVPAKIVPEVMAECAQKGIKGAVIVSSGFSEEGEKGAEYERRVLEIAKKHGIRIFGPNTTGVLNTENGFITSFAIQPVIKKGNIGIIAQTGLFLGIMMDIVTSNHPSIGFSKIVGMGNKIDVEDYEVLDFLLKDEQTKVIGIYMEGIKNGRAFYDVASSAEKPIVVFKSGRTEYGQKAAMSHTASICGDDDVFDAVCRQANLVRVYSFDELFDVTKAFSLQPLPKGDRVAIIHYTGSGCVQGSDAAYFAGLKLAEFSKDTVDKISEVTPEWHNVNNPIDIWPMVEYYGAFKAYQTAIEAVMEDEGVDSVIACVWANRLINADFEPDYKSLKKYGKPIYFCVEGARDVVFDHKNALELNGIPVYTNVINAVNVLGKVTKYAKRRIQS train_WT_idx004592 train +hexacyanoferrate(iii) CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS MLLLEHESKALLEKYGIKTAKCIFCETEEQAVKAAKEIGFPVVMKVAGREIVHKSDVGGVILNVKSEDEVREVFQRLMSIPKAEGVNIQPQLEKGIEVIVGVAENEQFGSVAMFGLGGVFVEVLKDVSFRLLPLTRRDAEEMVREVKGYKLLEGYRRVKGDVGAVVDLLLKLNEVVERESIVEMDLNPVFVYERGAVVADARIVVGERKRFDYTIPDLRDLFYPKSVAVIGASRTVGKPGFNIVWNLKQNGFMGKIYPVNPNADKILELKCYPSILDIPDEVDMAIIAVPAKIVPEVMAECAQKGIKGAVIVSSGFSEEGEKGAEYERRVLEIAKKHGIRIFGPNTTGVLNTENGFITSFAIQPVIKKGNIGIIAQTGLFLGIMMDIVTSNHPSIGFSKIVGMGNKIDVEDYEVLDFLLKDEQTKVIGIYMEGIKNGRAFYDVASSAEKPIVVFKSGRTEYGQKAAMSHTASICGDDDVFDAVCRQANLVRVYSFDELFDVTKAFSLQPLPKGDRVAIIHYTGSGCVQGSDAAYFAGLKLAEFSKDTVDKISEVTPEWHNVNNPIDIWPMVEYYGAFKAYQTAIEAVMEDEGVDSVIACVWANRLINADFEPDYKSLKKYGKPIYFCVEGARDVVFDHKNALELNGIPVYTNVINAVNVLGKVTKYAKRRIQS train_WT_idx004593 train +nadh CCC(=O)[O-] MPMSDAYRALYQRSIDDPAAFWGEQAQRIDWQTPYAAVLDDARLPFARWFVGGRTNLCHNAVDRHLATRGEQAALVYVSTETGIETTYTYRALHREVNRMAACLQALGVRRGDRVLIYLPMIPEAAFAMLACARIGAIHSVVFGGFASNSLATRIDDATPRVIVSADAGSRGGKVVEYKPLLDAAIDLAVHKPAHVLLVDRKLAPMQHRPHDIDYAALARQHTHADVPCEWMESSEPSYILYTSGTTGKPKGVQRDTGGYAVALAASMPLIFGAQAGDTMFTASDVGWVVGHSYIVYAPLLAGLATVMYEGTPVRPDGAIWWRIVEQYRVNVMFTAPTAIRVLKKQDPALLRRHDLSSLRRLFLAGEPLDEPTARWIGDALGKPIIDNYWQTETGWPMLAIPQGVAPSTPKLGSPGFPVYGYRLDILDEATGQPCAPGEKGLLAVAAPLPPGCMSTVWGDDARFLKTYWSAFPGRPLYSSFDWGVRDEAGYITILGRTDDVINVAGHRLGTREIEESLSSHPAIAEVAVVGVADPLKGQVAMGFAIVRDAARVAEPAGRMALEGELMRTVEGQLGAVARPSRVFFVNALPKTRSGKLLRRAMQAVAEGRDPGDLTTIEDPTALAQVREAMQA train_WT_idx004594 train +nadh CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS MPMSDAYRALYQRSIDDPAAFWGEQAQRIDWQTPYAAVLDDARLPFARWFVGGRTNLCHNAVDRHLATRGEQAALVYVSTETGIETTYTYRALHREVNRMAACLQALGVRRGDRVLIYLPMIPEAAFAMLACARIGAIHSVVFGGFASNSLATRIDDATPRVIVSADAGSRGGKVVEYKPLLDAAIDLAVHKPAHVLLVDRKLAPMQHRPHDIDYAALARQHTHADVPCEWMESSEPSYILYTSGTTGKPKGVQRDTGGYAVALAASMPLIFGAQAGDTMFTASDVGWVVGHSYIVYAPLLAGLATVMYEGTPVRPDGAIWWRIVEQYRVNVMFTAPTAIRVLKKQDPALLRRHDLSSLRRLFLAGEPLDEPTARWIGDALGKPIIDNYWQTETGWPMLAIPQGVAPSTPKLGSPGFPVYGYRLDILDEATGQPCAPGEKGLLAVAAPLPPGCMSTVWGDDARFLKTYWSAFPGRPLYSSFDWGVRDEAGYITILGRTDDVINVAGHRLGTREIEESLSSHPAIAEVAVVGVADPLKGQVAMGFAIVRDAARVAEPAGRMALEGELMRTVEGQLGAVARPSRVFFVNALPKTRSGKLLRRAMQAVAEGRDPGDLTTIEDPTALAQVREAMQA train_WT_idx004595 train +nadh CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS MEKSGYGRDGIYRSLRPTLVLPKDPNTSLVSFLFRNSSSYPSKLAIADSDTGDSLTFSQLKSAVARLAHGFHRLGIRKNDVVLIFAPNSYQFPLCFLAVTAIGGVFTTANPLYTVNEVSKQIKDSNPKIIISVNQLFDKIKGFDLPVVLLGSKDTVEIPPGSNSKILSFDNVMELSEPVSEYPFVEIKQSDTAALLYSSGTTGTSKGVELTHGNFIAASLMVTMDQDLMGEYHGVFLCFLPMFHVFGLAVITYSQLQRGNALVSMARFELELVLKNIEKFRVTHLWVVPPVFLALSKQSIVKKFDLSSLKYIGSGAAPLGKDLMEECGRNIPNVLLMQGYGMTETCGIVSVEDPRLGKRNSGSAGMLAPGVEAQIVSVETGKSQPPNQQGEIWVRGPNMMKGYLNNPQATKETIDKKSWVHTGDLGYFNEDGNLYVVDRIKELIKYKGFQVAPAELEGLLVSHPDILDAVVIPFPDEEAGEVPIAFVVRSPNSSITEQDIQKFIAKQVAPYKRLRRVSFISLVPKSAAGKILRRELVQQVRSKM train_WT_idx004596 train +nadh Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MLTKTNDSRLIDRSSGFDQRTGIYHSLRPSLSLPPIDQPLSAAEFALSLLLKSSPPATAGKNIEALTYLVNSSSGDNLTYGELLRRVRSLAVSLRERFPSLASRNVAFILSPSSLDIPVLYLALMSIGVVVSPANPIGSESEVSHQVEVSEPVIAFATSQTVKKLQSSSLPLGTVLMDSTEFLSWLNRSDSSSVNPFQVQVNQSDPAAILFSSGTTGRVKGVLLTHRNLIASTAVSHQRTLQDPVNYDRVGLFSLPLFHVFGFMMMIRAISLGETLVLLGRFELEAMFKAVEKYKVTGMPVSPPLIVALVKSELTKKYDLRSLRSLGCGGAPLGKDIAERFKQKFPDVDIVQGYGLTESSGPAASTFGPEEMVKYGSVGRISENMEAKIVDPSTGESLPPGKTGELWLRGPVIMKGYVGNEKASAETVDKEGWLKTGDLCYFDSEDFLYIVDRLKELIKYKAYQVPPVELEQILHSNPDVIDAAVVPFPDEDAGEIPMAFIVRKPGSNLNEAQIIDFVAKQVTPYKKVRRVAFINAIPKNPAGKILRRELTKIAVDGNASKL train_WT_idx004597 train +nadph [Mg+2] MPVKTPSPGDLEPIEKASQDELRALQLERLKWSVRHAYENVPHYRKAFDAKGVHPDDLKSLADLAKFPFTAKGDLRDNYPFGMFAVPREKVARVHASSGTTGKPTVVGYTLKDIDTWATVVARSIRASGGRAGDMVHIAYGYGLFTGGLGAHYGAEKLGCTVVPMSGGQTEKQIQLIQDFKPDIIMVTPSYMLTVLDEMERMGIDPHQTSLKVGIFGAEPWTQAMRAAMEARAGIDAVDIYGLSEVMGPGVANECIEAKDGPVIWEDHFYPEIIDPHTGEVLPDGSEGELVFTTLTKEAMPVIRYRTRDLTRLLPPTARSMRRMAKITGRSDDMLIIRGVNLFPTQVEELICKNPKLAPQYLLEVDKDGHMDTLTVKVEINPEANVGRHPEQKEALAKELQHDIKTFIGVSAKVHVCEPFAIERVTIGKAKRVVDRRPKE train_WT_idx004599 train +nadph Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MPVKTPSPGDLEPIEKASQDELRALQLERLKWSVRHAYENVPHYRKAFDAKGVHPDDLKSLADLAKFPFTAKGDLRDNYPFGMFAVPREKVARVHASSGTTGKPTVVGYTLKDIDTWATVVARSIRASGGRAGDMVHIAYGYGLFTGGLGAHYGAEKLGCTVVPMSGGQTEKQIQLIQDFKPDIIMVTPSYMLTVLDEMERMGIDPHQTSLKVGIFGAEPWTQAMRAAMEARAGIDAVDIYGLSEVMGPGVANECIEAKDGPVIWEDHFYPEIIDPHTGEVLPDGSEGELVFTTLTKEAMPVIRYRTRDLTRLLPPTARSMRRMAKITGRSDDMLIIRGVNLFPTQVEELICKNPKLAPQYLLEVDKDGHMDTLTVKVEINPEANVGRHPEQKEALAKELQHDIKTFIGVSAKVHVCEPFAIERVTIGKAKRVVDRRPKE train_WT_idx004600 train +nadph O=C([O-])c1ccc(Cl)cc1 MQTVHEMLRRAVSRVPHRWAIVDAARSTFDICRTGETSRNEGSATARLWPQPARPLAVVSGNSVEAVIAVLALHRLQAVPALMNPRLKPAEISELVARGEMARAVVANDAGVMEAIRTRVPSVCVLALDDLVSGSRVPEVAGKSLPPPPCEPEQAGFVFYTSGTTGLPKGAVIPQRAAESRVLFMATQAGLRHGSHNVVLGLMPLYHTIGFFAVLVAAMAFDGTYVVVEEFDAGNVLKLIERERVTAMFATPTHLDALTTAVEQAGARLESLEHVTFAGATMPDTVLERVNRFIPGEKVNIYGTTEAMNSLYMRAVRIAGTVMRPGFFSEVRIVRVGGDVDDGCPTVKRASWRWRRRMRPFQATLTNLRLLQKSFRKAGTGRAICVRDGSGNIVVLGRVDDMIISGGENIHPSEVERILAAAPGVAEVVVIGVKDERWGQSVVACVVLQPGASASAERLDAFCRASALADFKRPRRYVFLDELPKSAMNKVLRRQLMQHVSATSSAAVVPAPAVKQRTYAPSGRAIAR train_WT_idx004601 train +nadph CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS MQTVHEMLRRAVSRVPHRWAIVDAARSTFDICRTGETSRNEGSATARLWPQPARPLAVVSGNSVEAVIAVLALHRLQAVPALMNPRLKPAEISELVARGEMARAVVANDAGVMEAIRTRVPSVCVLALDDLVSGSRVPEVAGKSLPPPPCEPEQAGFVFYTSGTTGLPKGAVIPQRAAESRVLFMATQAGLRHGSHNVVLGLMPLYHTIGFFAVLVAAMAFDGTYVVVEEFDAGNVLKLIERERVTAMFATPTHLDALTTAVEQAGARLESLEHVTFAGATMPDTVLERVNRFIPGEKVNIYGTTEAMNSLYMRAVRIAGTVMRPGFFSEVRIVRVGGDVDDGCPTVKRASWRWRRRMRPFQATLTNLRLLQKSFRKAGTGRAICVRDGSGNIVVLGRVDDMIISGGENIHPSEVERILAAAPGVAEVVVIGVKDERWGQSVVACVVLQPGASASAERLDAFCRASALADFKRPRRYVFLDELPKSAMNKVLRRQLMQHVSATSSAAVVPAPAVKQRTYAPSGRAIAR train_WT_idx004602 train +lipoamide Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MQTVHEMLRRAVSRVPHRWAIVDAARSTFDICRTGETSRNEGSATARLWPQPARPLAVVSGNSVEAVIAVLALHRLQAVPALMNPRLKPAEISELVARGEMARAVVANDAGVMEAIRTRVPSVCVLALDDLVSGSRVPEVAGKSLPPPPCEPEQAGFVFYTSGTTGLPKGAVIPQRAAESRVLFMATQAGLRHGSHNVVLGLMPLYHTIGFFAVLVAAMAFDGTYVVVEEFDAGNVLKLIERERVTAMFATPTHLDALTTAVEQAGARLESLEHVTFAGATMPDTVLERVNRFIPGEKVNIYGTTEAMNSLYMRAVRIAGTVMRPGFFSEVRIVRVGGDVDDGCPTVKRASWRWRRRMRPFQATLTNLRLLQKSFRKAGTGRAICVRDGSGNIVVLGRVDDMIISGGENIHPSEVERILAAAPGVAEVVVIGVKDERWGQSVVACVVLQPGASASAERLDAFCRASALADFKRPRRYVFLDELPKSAMNKVLRRQLMQHVSATSSAAVVPAPAVKQRTYAPSGRAIAR train_WT_idx004603 train +ferrileghemoglobin [Mg+2] MQTVHEMLRRAVSRVPHRWAIVDAARSTFDICRTGETSRNEGSATARLWPQPARPLAVVSGNSVEAVIAVLALHRLQAVPALMNPRLKPAEISELVARGEMARAVVANDAGVMEAIRTRVPSVCVLALDDLVSGSRVPEVAGKSLPPPPCEPEQAGFVFYTSGTTGLPKGAVIPQRAAESRVLFMATQAGLRHGSHNVVLGLMPLYHTIGFFAVLVAAMAFDGTYVVVEEFDAGNVLKLIERERVTAMFATPTHLDALTTAVEQAGARLESLEHVTFAGATMPDTVLERVNRFIPGEKVNIYGTTEAMNSLYMRAVRIAGTVMRPGFFSEVRIVRVGGDVDDGCPTVKRASWRWRRRMRPFQATLTNLRLLQKSFRKAGTGRAICVRDGSGNIVVLGRVDDMIISGGENIHPSEVERILAAAPGVAEVVVIGVKDERWGQSVVACVVLQPGASASAERLDAFCRASALADFKRPRRYVFLDELPKSAMNKVLRRQLMQHVSATSSAAVVPAPAVKQRTYAPSGRAIAR train_WT_idx004604 train +ferrileghemoglobin [Mn+2] MQTVHEMLRRAVSRVPHRWAIVDAARSTFDICRTGETSRNEGSATARLWPQPARPLAVVSGNSVEAVIAVLALHRLQAVPALMNPRLKPAEISELVARGEMARAVVANDAGVMEAIRTRVPSVCVLALDDLVSGSRVPEVAGKSLPPPPCEPEQAGFVFYTSGTTGLPKGAVIPQRAAESRVLFMATQAGLRHGSHNVVLGLMPLYHTIGFFAVLVAAMAFDGTYVVVEEFDAGNVLKLIERERVTAMFATPTHLDALTTAVEQAGARLESLEHVTFAGATMPDTVLERVNRFIPGEKVNIYGTTEAMNSLYMRAVRIAGTVMRPGFFSEVRIVRVGGDVDDGCPTVKRASWRWRRRMRPFQATLTNLRLLQKSFRKAGTGRAICVRDGSGNIVVLGRVDDMIISGGENIHPSEVERILAAAPGVAEVVVIGVKDERWGQSVVACVVLQPGASASAERLDAFCRASALADFKRPRRYVFLDELPKSAMNKVLRRQLMQHVSATSSAAVVPAPAVKQRTYAPSGRAIAR train_WT_idx004605 train +nadh Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MFMRYIMVEEQTLKTGSQELEEKADYNMRYYAHLMKLSKEKPAEFWGSLAQDLLDWYEPWKETMRQEDPMTRWFIGGKINASYNAVDRHLNGPRKFKAAVIWESELGERKIVTYQDMFYEVNRWANALRSLGVGKGDRVTIYMPLTPEGIAAMLASARIGAIHSVIFAGFGSQAIADRVEDAKAKVVITADAYPRRGKVVELKKTVDEALNSLGERSPVQHVLVYRRMKTDVNMKEGRDVFFDEVGKYRYVEPERMDSNDPLFILYTSGTTGKPKGIMHSTGGYLTGTAVMLLWSYGLSQENDVLFNTSDIGWIVGHSYITYSPLIMGRTVVIYESAPDYPYPDKWAEIIERYRATTFGTSATALRYFMKYGDEYVKNHDLSSIRIIVTNGEVLNYSPWKWGLEVLGGGKVFMSHQWWQTETGAPNLGYLPGIIYMPMKSGPASGFPLPGNFVEVLDENGNPSAPRVRGYLVMRPPFPPNMMMGMWNDNGERLKKTYFSKFGSLYYPGDFAMVDEDGYIWVLGRADETLKIAAHRIGAGEVESAITSHPSVAEAAVIGVPDSVKGEEVHAFVVLKQGYAPSSELAKDIQSHVRKVMGPIVSPQIHFVDKLPKTRSGKVMRRVIKAVMMGSSAGDLTTIEDEASMDEIKKAVEELKKELKTS train_WT_idx004606 train +nadh CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS MFMRYIMVEEQTLKTGSQELEEKADYNMRYYAHLMKLSKEKPAEFWGSLAQDLLDWYEPWKETMRQEDPMTRWFIGGKINASYNAVDRHLNGPRKFKAAVIWESELGERKIVTYQDMFYEVNRWANALRSLGVGKGDRVTIYMPLTPEGIAAMLASARIGAIHSVIFAGFGSQAIADRVEDAKAKVVITADAYPRRGKVVELKKTVDEALNSLGERSPVQHVLVYRRMKTDVNMKEGRDVFFDEVGKYRYVEPERMDSNDPLFILYTSGTTGKPKGIMHSTGGYLTGTAVMLLWSYGLSQENDVLFNTSDIGWIVGHSYITYSPLIMGRTVVIYESAPDYPYPDKWAEIIERYRATTFGTSATALRYFMKYGDEYVKNHDLSSIRIIVTNGEVLNYSPWKWGLEVLGGGKVFMSHQWWQTETGAPNLGYLPGIIYMPMKSGPASGFPLPGNFVEVLDENGNPSAPRVRGYLVMRPPFPPNMMMGMWNDNGERLKKTYFSKFGSLYYPGDFAMVDEDGYIWVLGRADETLKIAAHRIGAGEVESAITSHPSVAEAAVIGVPDSVKGEEVHAFVVLKQGYAPSSELAKDIQSHVRKVMGPIVSPQIHFVDKLPKTRSGKVMRRVIKAVMMGSSAGDLTTIEDEASMDEIKKAVEELKKELKTS train_WT_idx004608 train +fad Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MTVFSAIPPISCWFTGRTPASWDKTMDMQTSFLDRLFEEGLLIETGVDGLYGRSGQFEDVIAAFERLIDRTGGADGAEAIRFPPGINRAYFEKSGYMKSFPQLAGTVHSFCGCELDHVSLLKSMDEGGDWTKDQKATDIVLTPAACYPLYPTIAKRGALPAGGGLYDIQSYCFRHEPSKDPARQQLFRMREYVCMGTESDVTEFRQTWMDRGVEMMKAVGLDVTIDIANDPFFGRAGKMLANNQRDQNLKFELLIPVTSATNPTACMSFNYHQDAFGQKWGLNLENGDVAHTACVGFGLERIALALFAHHGLDVKKWPAKVVETLWG train_WT_idx004609 train +nadh NCC(=O)O MNIAVLPNSPDTAPQIADPLDHLADKLFHSMGSDGVYARTALYESIVERLAALITSHREAGTEALRFPPVMSRAQLEKSGYLKSFPNLLGCVCGLHGTEREINAAVSRFDAGGDWTTSLSPADLVLSPAACYPVYPIAASRGPLPKGGLRFDVAADCFRREPSKHLDRLQSFRMREYVCIGTPDDVSDFRERWMVRAQAIARDLGLTFRVDYASDPFFGRVGQMKAVSQKQQQLKFELLIPLRSEEQPTACMSFNYHREHFGTTWGIQDANGEPAHTGCVAFGMDRLAVAMFHTHGTDLSAWPAKVRDILGLQPHVAAGAHGEGWR train_WT_idx004610 train +nadph NCC(=O)O MNLAIVEAPADSTPPPADPLDHLADALFHEMGSPGVYGRTALYEDVVERIAAVISRNREPNTEVMRFPPVMNRAQLERSGYLKSFPNLLGCVCGLHGIESEIDAAISRFDAGGDWTESLSPADLVLSPAACYPLYPIAASRGPVPAAGWSFDVAADCFRREPSRHLDRLQSFRMREFVCIGSADHVSAFRERWIIRAQKIARDLGLTFRIDHANDPFFGRVGQMMAVSQKQLSLKFELLVPLRSEERPTACMSFNYHRDHFGTTWGIVDAAGEPAHTACVAFGMDRLAVAMFHTHGKDVALWPIAVRDLLGLAQTDRGAPSAFEEYRCAKEAGS train_WT_idx004611 train +menadione Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MNIAVLPNSPDTAPQIADPLDHLADKLFHSMGSDGVYARTALYESIVERLAALITSHREAGTEALRFPPVMSRAQLEKSGYLKSFPNLLGCVCGLHGTEREINAAVSRFDAGGDWTTSLSPADLVLSPAACYPVYPIAASRGPLPKGGLRFDVAADCFRREPSKHLDRLQSFRMREYVCIGTPDDVSDFRERWMVRAQAIARDLGLTFRVDYASDPFFGRVGQMKAVSQKQQQLKFELLIPLRSEEQPTACMSFNYHREHFGTTWGIQDANGEPAHTGCVAFGMDRLAVAMFHTHGTDLSAWPAKVRDILGLQPHVAAGAHGEGWR train_WT_idx004613 train +nadh O=P([O-])([O-])OP(=O)([O-])[O-] MTVFSAIPPISCWFTGRTPASWDKTMDMQTSFLDRLFEEGLLIETGVDGLYGRSGQFEDVIAAFERLIDRTGGADGAEAIRFPPGINRAYFEKSGYMKSFPQLAGTVHSFCGCELDHVSLLKSMDEGGDWTKDQKATDIVLTPAACYPLYPTIAKRGALPAGGGLYDIQSYCFRHEPSKDPARQQLFRMREYVCMGTESDVTEFRQTWMDRGVEMMKAVGLDVTIDIANDPFFGRAGKMLANNQRDQNLKFELLIPVTSATNPTACMSFNYHQDAFGQKWGLNLENGDVAHTACVGFGLERIALALFAHHGLDVKKWPAKVVETLWG train_WT_idx004614 train +nadh C[C@H](N)C(=O)O MNLAIVEAPADSTPPPADPLDHLADALFHEMGSPGVYGRTALYEDVVERIAAVISRNREPNTEVMRFPPVMNRAQLERSGYLKSFPNLLGCVCGLHGIESEIDAAISRFDAGGDWTESLSPADLVLSPAACYPLYPIAASRGPVPAAGWSFDVAADCFRREPSRHLDRLQSFRMREFVCIGSADHVSAFRERWIIRAQKIARDLGLTFRIDHANDPFFGRVGQMMAVSQKQLSLKFELLVPLRSEERPTACMSFNYHRDHFGTTWGIVDAAGEPAHTACVAFGMDRLAVAMFHTHGKDVALWPIAVRDLLGLAQTDRGAPSAFEEYRCAKEAGS train_WT_idx004615 train +5-(aziridin-1-yl)-2,4-dinitrobenzamide Cc1c(O)ccc2c(O)c(N)c(=O)oc12 MANKDHAPEHYVTRILAEATLDGARPVVRWRDTVITGTQLDRSVRRVVTALREAGVARDHAVAVLTQVNSPWMLIVRYAAHLVGASVVYITGANHGIVTHELPVATRVRMLREAGASVLVFDESNAQLAETVDETVRDKLVLCGLGHPASGTVSVDGRPVDDVSVDFTPEAPELAMVLYTSGTTGQPKGVCRSFGSWNAAALRGAAYPRPVFLTMTAVSQTVAMIVDTVLAAGGSVLLRERFDPADFLRDVGEHRVTETFMGVAQLYAILGHPDARTADLSSLRHVLYLGCPASPERLREAAALLPGVLAQSYGSTEAGRITVLRAADHERPELLATVGRAVPGVTIAIRDPETGHDLPVGEIGEVVVHGPEVMAGYVADPEHTARVIRDGWVHTGDFGSVDERGYVRLFGRMREVVKVQDTRVSPTEVEKVLVGCPGVVDACVYGHRGPDLIEELHAAVVLGTEGAPSFDTLRDHVARAMTPTHAPIRFVRWRRFPINNTGKVNRLRVREVSAEARGDSPDVLVDR train_WT_idx004618 train +2,6-dimethyl-1,4-benzoquinone Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSAEHVLTMLNEHEVKFVDLRFTDTKGKEQHVTIPAHQVNAEFFEEGKMFDGSSIGGWKGINESDMVLMPDASTAVIDPFFADSTLIIRCDILEPGTLQGYDRDPRSIAKRAEDYLRSTGIADTVLFGPEPEFFLFDDIRFGSSISGSHVAIDDIEGAWNSSTQYEGGNKGHRPAVKGGYFPVPPVDSAQDIRSEMCLVMEQMGLVVEAHHHEVATAGQNEVATRFNTMTKKADEIQIYKYVVHNVAHRFGKTATFMPKPMFGDNGSGMHCHMSLSKNGVNLFAGDKYAGLSEQALYYIGGVIKHAKAINALANPTTNSYKRLVPGYEAPVMLAYSARNRSASIRIPVVSSPKARRIEVRFPDPAANPYLCFAALLMAGLDGIKNKIHPGEAMDKNLYDLPPEEAKEIPQVAGSLEEALNELDLDREFLKAGGVFTDEAIDAYIALRREEDDRVRMTPHPVEFELYYSV train_WT_idx004620 train +nadph N MSAEHVLTMLNEHEVKFVDLRFTDTKGKEQHVTIPAHQVNAEFFEEGKMFDGSSIGGWKGINESDMVLMPDASTAVIDPFFADSTLIIRCDILEPGTLQGYDRDPRSIAKRAEDYLRSTGIADTVLFGPEPEFFLFDDIRFGSSISGSHVAIDDIEGAWNSSTQYEGGNKGHRPAVKGGYFPVPPVDSAQDIRSEMCLVMEQMGLVVEAHHHEVATAGQNEVATRFNTMTKKADEIQIYKYVVHNVAHRFGKTATFMPKPMFGDNGSGMHCHMSLSKNGVNLFAGDKYAGLSEQALYYIGGVIKHAKAINALANPTTNSYKRLVPGYEAPVMLAYSARNRSASIRIPVVSSPKARRIEVRFPDPAANPYLCFAALLMAGLDGIKNKIHPGEAMDKNLYDLPPEEAKEIPQVAGSLEEALNELDLDREFLKAGGVFTDEAIDAYIALRREEDDRVRMTPHPVEFELYYSV train_WT_idx004621 train +nadph N[C@@H](CCC(=O)O)C(=O)O MSLLSDLVNLNLTDATGKIIAEYIWIGGSGMDIRSKARTLPGPVTDPSKLPKWNYDGSSTGQAAGEDSEVILYPQAIFKDPFRKGNNILVMCDAYTPAGDPIPTNKRHNAAKIFSHPDVAKEEPWYGIEQEYTLMQKDVNWPIGWPVGGYPGPQGPYYCGVGADKAIGRDIVDAHYKACLYAGIGISGINGEVMPGQWEFQVGPVEGISSGDQVWVARYLLERITEISGVIVSFDPKPVPGDWNGAGAHCNYSTKTMRNDGGLEVIKKAIGKLQLKHKEHIAAYGEGNERRLTGKHETADINTFSWGVANRGASVRVGRDTEKEGKGYFEDRRPASNMDPYVVTSMIAETTILG train_WT_idx004623 train +2,3-dichloro-5,6-dicyano-1,4-benzoquinone N MSSLADLINLDLSDSTDQIIAEYIWIGGSGLDMRSKARTLPGPVTDPSQLPKWNYDGSSTGQAPGDDSEVIIYPQAIFKDPFRRGNNILVMCDAYTPAGEPIPTNKRHAAAKIFEDPSVVAEETWYGIEQEYTLLQKDIKWPVGWPVGGFPGPQGPYYCGVGADKAFGRDIVDSHYKACLYAGINVSGTNGEVMPGQWEFQVGPTVGIAAADQVWVARYILERITELAGVVLSLDPKPIPGDWNGAGAHTNYSTKSMREDGGYEVIKKAIEKLGLRHKEHIAAYGEGNERRLTGKHETADINTFLWGVANRGASIRVGRDTEQAGKGYFEDRRPASNMDPYTVTSMIAESTILWKP train_WT_idx004624 train +hydroquinone Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSSLADLINLDLSDSTDQIIAEYIWIGGSGLDMRSKARTLPGPVTDPSQLPKWNYDGSSTGQAPGDDSEVIIYPQAIFKDPFRRGNNILVMCDAYTPAGEPIPTNKRHAAAKIFEDPSVVAEETWYGIEQEYTLLQKDIKWPVGWPVGGFPGPQGPYYCGVGADKAFGRDIVDSHYKACLYAGINVSGTNGEVMPGQWEFQVGPTVGIAAADQVWVARYILERITELAGVVLSLDPKPIPGDWNGAGAHTNYSTKSMREDGGYEVIKKAIEKLGLRHKEHIAAYGEGNERRLTGKHETADINTFLWGVANRGASIRVGRDTEQAGKGYFEDRRPASNMDPYTVTSMIAESTILWKP train_WT_idx004625 train +nadph Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSSLPHNHHYETHHRGTAEVPFDELIGVTPDGVPVISNGNEAHFSNLESITAACLPLSSFERKAPCKQPYRKMGVKWQCVEFVRRYLASRKAVWMTSLCTAEEVWREENLFVDVRDGRPVEVVRTPNKSTGPAPAVADIVVWGEGPETPFGHVAIVTEVCASCVRVAEQNQGFEKWPEDVPFSREIAMRTTESGEVELLDEDPLLGWVTVQAPFYNFDDGDLADSFRLVVGQGQILRQPFPKHVDVPWLNTGEECDTILKHSLVVDGNMGEGAHAEEGDVPGAFYFLDYDMFCRLGRAASSLHRIAMAATAKVLEDPESTHLLEHYFGVPPEIQPLLRRSWEMTPPMGGRFDFGYDGKNVVMLEYNCDSSGALLECCNTQEKMARFYGVSQGTSTGSFLGAKCVTYFQRLLTNEKVCPQHRLIHFMIDEDDEERYTARCMMGFAEQAGFRTKLCVKLVNFRYRDGPPSNAAPLATPCDHPTIVDGEDEEVLMVWKTWSWDTVLHQYHSQRSSSDAVNTPTLSDILLNNNIRVLEPLWKAVTGSKAILPFMHALAPDHEHMLAASFLPTREIISRHYISKPVNGRAGQNIMMYDPVTSPTELEGAPQQDICEALSQNASARSLLNGSPLPLSQSVDQTNECSPGKFFDSVLVYQQRLFLKKFDGKYFPIFCGWMVGDEFGGVVVREDTSKITKLSSMVVPARVVRDNVPLGVSYSDEGET train_WT_idx004627 train +nadh Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MASAERVPVSFNKPGRVPFGEVQGYAPGHIPAYSNKHDHFFSGERSIDDNVFCGFKYQCVEFARRWLLERKGLVLPDVNWACHIFKLKNVKDAATAEEVPVIAVRNGTEAKPEPDTLIIYPSSDVNTVGHVGAITEVGDDYVCIADQNYRFHKWEASYSYKLKLQHKDGVWTIIDDIDPNDVEIPLGWVTFPGYENRPEGAAPPALHPSLHFQPPEEPYLVRKTYEPTETKANWLDLNDPAEKLFVEEFGMDVSRSRLEETTVNYYECDHEFHLRCIAYGTQLHDYFMEATAQVINDDERLRIFKIPEELWPRMRHSWKYQQTYISGRFDFAYNNETHQMKCFEYNADSASTLLECGRIQQKWAESVGLDKEGTRGSGWAVERNLRTAWATCGATGRVHFLVDDEKEEQYTALYCLQAAEAVGLEGKLCVMYDEFRFNEEGYVVDSDGVRVRNIWKTWMWESAISDYFAAQAERGADWKATPADKVRLCDLMLGKDWDILYFEPMWKLIPSNKAILPIIYHNHPDHPAILRAEYELTDELRAVGYARKPIVGRVGRNVTITDGTGEVHAESGGNFGERDMIYQELFSLTKQDGYYAIIGGWMLGDAFSGTGIREDKSIITGLDSPFAAIRIKINAIPRPLTHKDLDKLAEDE train_WT_idx004628 train +methyl-1,4-benzoquinone N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MTKSALADTKEEPHVPFGEIQGYTPCGVPAYSNGHDGFFSGERSIDGNLFCGFKYQCVEFARRWLYEAKGLVLPDVNWAAHIFDLTEVHDASTATPVPCVKVSNGTAAKPVADSLLIYAVNEDAPWGHVAVITEVGDKWVRIADQNHRFHKWKGTYSAELLLKHEGSVWTVEDHAAEGIFVPLGWVTFPSRPNRNPKEPLVLHESLYFKQPEKPFLRRVVFTPENRKTDWLDLTNEAEAEFYKTFGKEATRGGVYESCYYLMNRELYLNCVRYGTQLHSFFLEATKQVLESDDKLRRFRIPEEYWPRIRHSWKTQPHAITGRFDFVFDENTQEFKCFEYNADSASTLLECAVIQEKWANSVGLDDNATRSSGKFMPQTLVRAWEMTGLKGRVHFLVDDDGEERYTALYVMEKAREAGIDAKLCVMFDEFHFDEKGAVVDSDGIPVTAVWKTWMWETAISDHQAAREQRGAEWKPTPKDKVRLCDILLGNNWDIRVFEPMWKLIPSNKAILPIIYNNHPDHPAILPASYELTDELRRTGYAKKPIVGRVGRNVTVTEPDGKVLAESDGNFSNRDMVYQQLFRIPKRGDYYAILGGWMLGDTYSGTGVREDKKLITGLESPFGPVRIQM train_WT_idx004629 train +9,10-phenanthroquinone NCCCCNCCCN MTKSALADTKEEPHVPFGEIQGYTPCGVPAYSNGHDGFFSGERSIDGNLFCGFKYQCVEFARRWLYEAKGLVLPDVNWAAHIFDLTEVHDASTATPVPCVKVSNGTAAKPVADSLLIYAVNEDAPWGHVAVITEVGDKWVRIADQNHRFHKWKGTYSAELLLKHEGSVWTVEDHAAEGIFVPLGWVTFPSRPNRNPKEPLVLHESLYFKQPEKPFLRRVVFTPENRKTDWLDLTNEAEAEFYKTFGKEATRGGVYESCYYLMNRELYLNCVRYGTQLHSFFLEATKQVLESDDKLRRFRIPEEYWPRIRHSWKTQPHAITGRFDFVFDENTQEFKCFEYNADSASTLLECAVIQEKWANSVGLDDNATRSSGKFMPQTLVRAWEMTGLKGRVHFLVDDDGEERYTALYVMEKAREAGIDAKLCVMFDEFHFDEKGAVVDSDGIPVTAVWKTWMWETAISDHQAAREQRGAEWKPTPKDKVRLCDILLGNNWDIRVFEPMWKLIPSNKAILPIIYNNHPDHPAILPASYELTDELRRTGYAKKPIVGRVGRNVTVTEPDGKVLAESDGNFSNRDMVYQQLFRIPKRGDYYAILGGWMLGDTYSGTGVREDKKLITGLESPFGPVRIQM train_WT_idx004631 train +nadph N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(O)=NCCCCNCCCN=C(O)CN=C(O)[C@H](CS)N=C(O)CC[C@H](N)C(=O)O)C(=O)O MTKSALADTKEEPHVPFGEIQGYTPCGVPAYSNGHDGFFSGERSIDGNLFCGFKYQCVEFARRWLYEAKGLVLPDVNWAAHIFDLTEVHDASTATPVPCVKVSNGTAAKPVADSLLIYAVNEDAPWGHVAVITEVGDKWVRIADQNHRFHKWKGTYSAELLLKHEGSVWTVEDHAAEGIFVPLGWVTFPSRPNRNPKEPLVLHESLYFKQPEKPFLRRVVFTPENRKTDWLDLTNEAEAEFYKTFGKEATRGGVYESCYYLMNRELYLNCVRYGTQLHSFFLEATKQVLESDDKLRRFRIPEEYWPRIRHSWKTQPHAITGRFDFVFDENTQEFKCFEYNADSASTLLECAVIQEKWANSVGLDDNATRSSGKFMPQTLVRAWEMTGLKGRVHFLVDDDGEERYTALYVMEKAREAGIDAKLCVMFDEFHFDEKGAVVDSDGIPVTAVWKTWMWETAISDHQAAREQRGAEWKPTPKDKVRLCDILLGNNWDIRVFEPMWKLIPSNKAILPIIYNNHPDHPAILPASYELTDELRRTGYAKKPIVGRVGRNVTVTEPDGKVLAESDGNFSNRDMVYQQLFRIPKRGDYYAILGGWMLGDTYSGTGVREDKKLITGLESPFGPVRIQM train_WT_idx004632 train +nadh CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(O)=N[C@@H](CCC[C@@H](N)C(=O)O)C(=O)O)C(=O)O MISVTLSQLTDILNGELQGADITLDAVTTDTRKLTPGCLFVALKGERFDAHDFADQAKAGGAGALLVSRPLDIDLPQLIVKDTRLAFGELAAWVRQQVPARVVALTGSSGKTSVKEMTAAILSQCGNTLYTAGNLNNDIGVPMTLLRLTPEYDYAVIELGANHQGEIAWTVSLTRPEAALVNNLAAAHLEGFGSLAGVAKAKGEIFSGLPENGIAIMNADNNDWLNWQSVIGSRKVWRFSPNAANSDFTATNIHVTSHGTEFTLQTPTGSVDVLLPLPGRHNIANALAAAALSMSVGATLDAIKAGLANLKAVPGRLFPIQLAENQLLLDDSYNANVGSMTAAVQVLAEMPGYRVLVVGDMAELGAESEACHVQVGEAAKAAGIDRVLSVGKQSHAISTASGVGEHFADKTALITRLKLLIAEQQVITILVKGSRSAAMEEVVRALQENGTC train_WT_idx004633 train +br- N[C@@H](CCC(=O)O)C(=O)O MALLSQAGGSYTVVPSGVCSKAGTKAVVSGGVRNLDVLRMKEAFGSSYSRSLSTKSMLLHSVKRSKRGHQLIVAASPPTEEAVVATEPLTREDLIAYLASGCKTKDKYRIGTEHEKFGFEVNTLRPMKYDQIAELLNGIAERFEWEKVMEGDKIIGLKQGKQSISLEPGGQFELSGAPLETLHQTCAEVNSHLYQVKAVAEEMGIGFLGIGFQPKWRREDIPIMPKGRYDIMRNYMPKVGTLGLDMMLRTCTVQVNLDFSSEADMIRKFRAGLALQPIATALFANSPFTEGKPNGFLSMRSHIWTDTDKDRTGMLPFVFDDSFGFEQYVDYALDVPMYFAYRKNKYIDCTGMTFRQFLAGKLPCLPGELPSYNDWENHLTTIFPEVRLKRYLEMRGADGGPWRRLCALPAFWVGLLYDDDSLQAILDLTADWTPAEREMLRNKVPVTGLKTPFRDGLLKHVAEDVLKLAKDGLERRGYKEAGFLNAVDEVVRTGVTPAEKLLEMYNGEWGQSVDPVFEELLY train_WT_idx004635 train +nadh N[C@@H](CS)C(=O)O MALLSQAGGSYTVVPSGVCSKAGTKAVVSGGVRNLDVLRMKEAFGSSYSRSLSTKSMLLHSVKRSKRGHQLIVAASPPTEEAVVATEPLTREDLIAYLASGCKTKDKYRIGTEHEKFGFEVNTLRPMKYDQIAELLNGIAERFEWEKVMEGDKIIGLKQGKQSISLEPGGQFELSGAPLETLHQTCAEVNSHLYQVKAVAEEMGIGFLGIGFQPKWRREDIPIMPKGRYDIMRNYMPKVGTLGLDMMLRTCTVQVNLDFSSEADMIRKFRAGLALQPIATALFANSPFTEGKPNGFLSMRSHIWTDTDKDRTGMLPFVFDDSFGFEQYVDYALDVPMYFAYRKNKYIDCTGMTFRQFLAGKLPCLPGELPSYNDWENHLTTIFPEVRLKRYLEMRGADGGPWRRLCALPAFWVGLLYDDDSLQAILDLTADWTPAEREMLRNKVPVTGLKTPFRDGLLKHVAEDVLKLAKDGLERRGYKEAGFLNAVDEVVRTGVTPAEKLLEMYNGEWGQSVDPVFEELLY train_WT_idx004636 train +nadph N[C@@H](CCC(O)=N[C@@H](CS)C(=O)O)C(=O)O MKIQHIIHENQLGLLFQQGSFGLEKESQRVTADGAIVTTPHPAVFGNRRYHPYIQTDFAESQLELITPPTKKLEDTFRWLSVIHEVVQRSLPEEEYIFPLSMPAGLPAEEQIRVAQLDNPEDVAYREYLVKIYGKNKQMVSGIHYNFQLSPDLITRLFRLQNEYQSAVDFQNDLYLKMAKNFLRYQWILLYLLAATPTVESAYFKDGSPLAKGQFVRSLRSSQYGYVNDPEINVSFDSVEKYVESLEHWVSTGKLIAEKEFYSNVRLRGAKKAREFLTTGIQYLEFRLFDLNPFEIYGISLKDAKFIHVFALFMIWMDHTADQEEVELGKARLAEVAFEHPLEKTAYAVEGELVLLELLSMLEQIGAEPELFEIVKEKLTQFTDPSKTVAGRLVRAIEQAGSDQQLGAQLAQQYKAQAFERFYALSAFDNMELSTQALLFDVIQKGIHTEILDENDQFLCLKYGDHIEYVKNGNMTSHDSYISPLIMENKVVTKKVLQKAGFNVPQSVEFTSLEKAVASYALFENRAVVIKPKSTNYGLGITIFQQGVQNREDFAKALEIAFREDKEVMVEDYLVGTEYRFFVLGDETLAVLLRVPANVVGDSVHSVAELVAMKNDHPLRGDGSRTPLKKIALGEIEQLQLKEQGLTIDSIPAKDQLVQLRANSNISTGGDSIDMTDEMHESYKQLAVGITKAMGAAVCGVDLIIPDLKQPATPNLTSWGVIEANFNPMMMMHIFPYAGKSRRLTQNVIKMLFPELE train_WT_idx004637 train +methyl red C[C@@H](N)C(=O)O MNKIKVAIIFGGCSEEHDVSVKSAIEIAANINTEKFDPHYIGITKNGVWKLCKKPCTEWEADSLPAIFSPDRKTHGLLVMKEREYETRRIDVAFPVLHGKCGEDGAIQGLFELSGIPYVGCDIQSSAACMDKSLAYILTKNAGIAVPEFQMIEKGDKPEARTLTYPVFVKPARSGSSFGVTKVNSTEELNAAIEAAGQYDGKILIEQAISGCEVGCAVMGNEDDLIVGEVDQIRLSHGIFRIHQENEPEKGSENAMIIVPADIPVEERNRVQETAKKVYRVLGCRGLARVDLFLQEDGGIVLNEVNTLPGFTSYSRYPRMAAAAGITLPALIDSLITLAIER train_WT_idx004638 train +reactive red 22 CC[C@H](O)C(=O)O MNRIKVAILFGGCSEEHDVSVKSAIEIAANINKEKYEPLYIGITKSGVWKMCEKPCAEWENDNCYSAVLSPDKKMHGLLVKKNHEYEINHVDVAFSALHGKSGEDGSIQGLFELSGIPFVGCDIQSSAICMDKSLTYIVAKNAGIATPAFWVINKDDRPVAATFTYPVFVKPARSGSSFGVKKVNSADELDYAIESARQYDSKILIEQAVSGCEVGCAVLGNSAALVVGEVDQIRLQYGIFRIHQEVEPEKGSENAVITVPADLSAEERGRIQETAKKIYKALGCRGLARVDMFLQDNGRIVLNEVNTLPGFTSYSRYPRMMAAAGIALPELIDRLIVLALKG train_WT_idx004639 train +nitrite C[C@@H](O)C(=O)O MNRIKVAILFGGCSEEHDVSVKSAIEIAANINKEKYEPLYIGITKSGVWKMCEKPCAEWENDNCYSAVLSPDKKMHGLLVKKNHEYEINHVDVAFSALHGKSGEDGSIQGLFELSGIPFVGCDIQSSAICMDKSLTYIVAKNAGIATPAFWVINKDDRPVAATFTYPVFVKPARSGSSFGVKKVNSADELDYAIESARQYDSKILIEQAVSGCEVGCAVLGNSAALVVGEVDQIRLQYGIFRIHQEVEPEKGSENAVITVPADLSAEERGRIQETAKKIYKALGCRGLARVDMFLQDNGRIVLNEVNTLPGFTSYSRYPRMMAAAGIALPELIDRLIVLALKG train_WT_idx004640 train +nitrite C[C@@H](N)C(=O)O MNRIKVAILFGGCSEEHDVSVKSAIEIAANINKEKYEPLYIGITKSGVWKMCEKPCAEWENDNCYSAVLSPDKKMHGLLVKKNHEYEINHVDVAFSALHGKSGEDGSIQGLFELSGIPFVGCDIQSSAICMDKSLTYIVAKNAGIATPAFWVINKDDRPVAATFTYPVFVKPARSGSSFGVKKVNSADELDYAIESARQYDSKILIEQAVSGCEVGCAVLGNSAALVVGEVDQIRLQYGIFRIHQEVEPEKGSENAVITVPADLSAEERGRIQETAKKIYKALGCRGLARVDMFLQDNGRIVLNEVNTLPGFTSYSRYPRMMAAAGIALPELIDRLIVLALKG train_WT_idx004641 train +nitrite Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MLAILYDRIRPDERMLFERAEALGLPYKKVYVPALPMVLGERPKELEGVTVALERCVSQSRGLAAARYLTALGIPVVNRPEVIEACGDKWATSVALAKAGLPQPKTALATDREEALRLMEAFGYPVVLKPVIGSWGRLLAKVTDRAAAEALLEHKEVLGGFQHQLFYIQEYVEKPGRDIRVFVVGERAIAAIYRRSAHWITNTARGGQAENCPLTEEVARLSVKAAEAVGGGVVAVDLFESERGLLVNEVNHTMEFKNSVHTTGVDIPGEILKYAWSLAS train_WT_idx004643 train +methyl viologen N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1 MSLAGKKIVLGVSGGIAAYKTPELVRRLRDRGADVRVAMTEAAKAFITPLSLQAVSGYPVSDSLLDPAAEAAMGHIELGKWADLVILAPATADLIARVAAGMANDLVSTICLATPAPVAVLPAMNQQMYRAAATQHNLEVLASRGLLIWGPDSGSQACGDIGPGRMLDPLTIVDMAVAHFSPVNDLKHLNIMITAGPTREPLDPVRYISNHSSGKMGFAIAAAAARRGANVTLVSGPVSLPTPPFVKRVDVMTALEMEAAVNASVQQQNIFIGCAAVADYRAATVAPEKIKKQATQGDELTIKMVKNPDIVAGVAALKDHRPYVVGFAAETNNVEEYARQKRIRKNLDLICANDVSQPTQGFNSDNNALHLFWQDGDKVLPLERKELLGQLLLDEIVTRYDEKNRR train_WT_idx004644 train +nitrite CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(=O)O)C(=O)O MITIEQLLDILKKDHNFREVLDADGYHYHYQGFSFERLSYDSRQVDGKTLFFAKGATFKADYLKEAITNGLQLYISEVDYELGIPVVLVTDIKKAMSLIAMAFYGNPQEKLKLLAFTGTKGKTTAAYFAYHMLKESYKPAMFSTMNTTLDGKTFFKSQLTTPESLDLFAMMAECVTNGMTHLIMEVSSQAYLVDRVYGLTFDVGVFLNISPDHIGPIEHPTFEDYFYHKRLLMENSRAVVINSGMDHFSFLADQVADQEHVFYGPLSDNQITTSQAFSFEAKGQLAGHYDIQLIGHFNQENAMAAGLACLRLGASLADIQKGIAKTRVPGRMEVLTMTNHAKVFVDYAHNGDSLEKLLSVVEEHQTGKLMLILGAPGNKGESRRADFGRVIHQHPNLTVILTADDPNFEDPEDISKEIASHIARPVEIISDREQAIQKAMSLCQGAKDAVIIAGKGADAYQIVKGQQVAYAGDLAIAKHYL train_WT_idx004646 train +urate NCC(=O)O MNTQQLAKLRSIVPEMRRVRHIHFVGIGGAGMGGIAEVLANEGYQISGSDLAPNPVTQQLMNLGATIYFNHRPENVRDASVVVVSSAISADNPEIVAAHEARIPVIRRAEMLAELMRFRHGIAIAGTHGKTTTTAMVSSIYAEAGLDPTFVNGGLVKAAGVHARLGHGRYLIAEADESDASFLHLQPMVAIVTNIEADHMDTYQGDFENLKQTFINFLHNLPFYGRAVMCVDDPVIRELLPRVGRQTTTYGFSEDADVRVEDYQQIGPQGHFTLLRQDKEPMRVTLNAPGRHNALNAAAAVAVATEEGIDDEAILRALESFQGTGRRFDFLGEFPLEPVNGKSGTAMLVDDYGHHPTEVDATIKAARAGWPDKNLVMLFQPHRFTRTRDLYDDFANVLTQVDTLLMLEVYPAGEAPIPGADSRSLCRTIRGRGKIDPILVPDPARVAEMLAPVLTGNDLILVQGAGNIGKIARSLAEIKLKPQTPEEEQHD train_WT_idx004649 train +nadh Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MNTQQLAKLRSIVPEMRRVRHIHFVGIGGAGMGGIAEVLANEGYQISGSDLAPNPVTQQLMNLGATIYFNHRPENVRDASVVVVSSAISADNPEIVAAHEARIPVIRRAEMLAELMRFRHGIAIAGTHGKTTTTAMVSSIYAEAGLDPTFVNGGLVKAAGVHARLGHGRYLIAEADESDASFLHLQPMVAIVTNIEADHMDTYQGDFENLKQTFINFLHNLPFYGRAVMCVDDPVIRELLPRVGRQTTTYGFSEDADVRVEDYQQIGPQGHFTLLRQDKEPMRVTLNAPGRHNALNAAAAVAVATEEGIDDEAILRALESFQGTGRRFDFLGEFPLEPVNGKSGTAMLVDDYGHHPTEVDATIKAARAGWPDKNLVMLFQPHRFTRTRDLYDDFANVLTQVDTLLMLEVYPAGEAPIPGADSRSLCRTIRGRGKIDPILVPDPARVAEMLAPVLTGNDLILVQGAGNIGKIARSLAEIKLKPQTPEEEQHD train_WT_idx004650 train +nadph N[C@H](CCC(=O)O)C(=O)O MADYQGKNVVIIGLGLTGLSCVDFFLARGVTPRVMDTRMTPPGLDKLPEAVERHTGSLNDEWLMAADLIVASPGIALAHPSLSAAADAGIEIVGDIELFCREAQAPIVAITGSNGKSTVTTLVGEMAKAAGVNVGVGGNIGLPALMLLDDECELYVLELSSFQLETTSSLQAVAATILNVTEDHMDRYPFGLQQYRAAKLRIYENAKVCVVNADDALTMPIRGADERCVSFGVNMGDYHLNHQQGETWLRVKGEKVLNVKEMKLSGQHNYTNALAALALADAAGLPRASSLKALTTFTGLPHRFEVVLEHNGVRWINDSKATNVGSTEAALNGLHVDGTLHLLLGGDGKSADFSPLARYLNGDNVRLYCFGRDGAQLAALRPEVAEQTETMEQAMRLLAPRVQPGDMVLLSPACASLDQFKNFEQRGNEFARLAKELG train_WT_idx004651 train +coa-disulfide Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MADYQGKNVVIIGLGLTGLSCVDFFLARGVTPRVMDTRMTPPGLDKLPEAVERHTGSLNDEWLMAADLIVASPGIALAHPSLSAAADAGIEIVGDIELFCREAQAPIVAITGSNGKSTVTTLVGEMAKAAGVNVGVGGNIGLPALMLLDDECELYVLELSSFQLETTSSLQAVAATILNVTEDHMDRYPFGLQQYRAAKLRIYENAKVCVVNADDALTMPIRGADERCVSFGVNMGDYHLNHQQGETWLRVKGEKVLNVKEMKLSGQHNYTNALAALALADAAGLPRASSLKALTTFTGLPHRFEVVLEHNGVRWINDSKATNVGSTEAALNGLHVDGTLHLLLGGDGKSADFSPLARYLNGDNVRLYCFGRDGAQLAALRPEVAEQTETMEQAMRLLAPRVQPGDMVLLSPACASLDQFKNFEQRGNEFARLAKELG train_WT_idx004652 train +coa-disulfide CC(O)=N[C@H]1C(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(=O)O MADYQGKNVVIIGLGLTGLSCVDFFLARGVTPRVMDTRMTPPGLDKLPEAVERHTGSLNDEWLMAADLIVASPGIALAHPSLSAAADAGIEIVGDIELFCREAQAPIVAITGSNGKSTVTTLVGEMAKAAGVNVGVGGNIGLPALMLLDDECELYVLELSSFQLETTSSLQAVAATILNVTEDHMDRYPFGLQQYRAAKLRIYENAKVCVVNADDALTMPIRGADERCVSFGVNMGDYHLNHQQGETWLRVKGEKVLNVKEMKLSGQHNYTNALAALALADAAGLPRASSLKALTTFTGLPHRFEVVLEHNGVRWINDSKATNVGSTEAALNGLHVDGTLHLLLGGDGKSADFSPLARYLNGDNVRLYCFGRDGAQLAALRPEVAEQTETMEQAMRLLAPRVQPGDMVLLSPACASLDQFKNFEQRGNEFARLAKELG train_WT_idx004653 train +nad+ CC(=O)[O-] MADYQGKNVVIIGLGLTGLSCVDFFLARGVTPRVMDTRMTPPGLDKLPEAVERHTGSLNDEWLMAADLIVASPGIALAHPSLSAAADAGIEIVGDIELFCREAQAPIVAITGSNGKSTVTTLVGEMAKAAGVNVGVGGNIGLPALMLLDDECELYVLELSSFQLETTSSLQAVAATILNVTEDHMDRYPFGLQQYRAAKLRIYENAKVCVVNADDALTMPIRGADERCVSFGVNMGDYHLNHQQGETWLRVKGEKVLNVKEMKLSGQHNYTNALAALALADAAGLPRASSLKALTTFTGLPHRFEVVLEHNGVRWINDSKATNVGSTEAALNGLHVDGTLHLLLGGDGKSADFSPLARYLNGDNVRLYCFGRDGAQLAALRPEVAEQTETMEQAMRLLAPRVQPGDMVLLSPACASLDQFKNFEQRGNEFARLAKELG train_WT_idx004655 train +nad+ CC(N)C(N)CCCCCC(=O)[O-] MSKRYFVTGTDTEVGKTVASCALLQAAKAAGYRTAGYKPVASGSEKTPEGLRNSDALALQRNSSLQLDYATVNPYTFAEPTSPHIISAQEGRPIESLVMSAGLRALEQQADWVLVEGAGGWFTPLSDTFTFADWVTQEQLPVILVVGVKLGCINHAMLTAQVIQHAGLTLAGWVANDVTPPGKRHAEYMTTLTRMIPAPLLGEIPWLAENPENAATGKYINLALL train_WT_idx004657 train +nad+ Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSKRYFVTGTDTEVGKTVASCALLQAAKAAGYRTAGYKPVASGSEKTPEGLRNSDALALQRNSSLQLDYATVNPYTFAEPTSPHIISAQEGRPIESLVMSAGLRALEQQADWVLVEGAGGWFTPLSDTFTFADWVTQEQLPVILVVGVKLGCINHAMLTAQVIQHAGLTLAGWVANDVTPPGKRHAEYMTTLTRMIPAPLLGEIPWLAENPENAATGKYINLALL train_WT_idx004658 train +nad+ N=C(O)OP(=O)(O)O MLDKIVIANRGEIALRILRACKELGIKTVAVHSSADRDLKHVLLADETVCIGPAPSVKSYLNIPAIISAAEITGAVAIHPGYGFLSENANFAEQVERSGFIFIGPKAETIRLMGDKVSAIAAMKKAGVPCVPGSDGPLGDDMDKNRAIAKRIGYPVIIKASGGGGGRGMRVVRGDAELAQSISMTRAEAKAAFSNDMVYMEKYLENPRHVEIQVLADGQGNAIYLAERDCSMQRRHQKVVEEAPAPGITPELRRYIGERCAKACVDIGYRGAGTFEFLFENGEFYFIEMNTRIQVEHPVTEMITGVDLIKEQLRIAAGQPLSIKQEEVHVRGHAVECRINAEDPNTFLPSPGKITRFHAPGGFGVRWESHIYAGYTVPPYYDSMIGKLICYGENRDVAIARMKNALQELIIDGIKTNVDLQIRIMNDENFQHGGTNIHYLEKKLGLQEK train_WT_idx004659 train +nad+ Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MLDKIVIANRGEIALRILRACKELGIKTVAVHSSADRDLKHVLLADETVCIGPAPSVKSYLNIPAIISAAEITGAVAIHPGYGFLSENANFAEQVERSGFIFIGPKAETIRLMGDKVSAIAAMKKAGVPCVPGSDGPLGDDMDKNRAIAKRIGYPVIIKASGGGGGRGMRVVRGDAELAQSISMTRAEAKAAFSNDMVYMEKYLENPRHVEIQVLADGQGNAIYLAERDCSMQRRHQKVVEEAPAPGITPELRRYIGERCAKACVDIGYRGAGTFEFLFENGEFYFIEMNTRIQVEHPVTEMITGVDLIKEQLRIAAGQPLSIKQEEVHVRGHAVECRINAEDPNTFLPSPGKITRFHAPGGFGVRWESHIYAGYTVPPYYDSMIGKLICYGENRDVAIARMKNALQELIIDGIKTNVDLQIRIMNDENFQHGGTNIHYLEKKLGLQEK train_WT_idx004660 train +nad+ O=C([O-])O MLDKIVIANRGEIALRILRACKELGIKTVAVHSSADRDLKHVLLADETVCIGPAPSVKSYLNIPAIISAAEITGAVAIHPGYGFLSENANFAEQVERSGFIFIGPKAETIRLMGDKVSAIAAMKKAGVPCVPGSDGPLGDDMDKNRAIAKRIGYPVIIKASGGGGGRGMRVVRGDAELAQSISMTRAEAKAAFSNDMVYMEKYLENPRHVEIQVLADGQGNAIYLAERDCSMQRRHQKVVEEAPAPGITPELRRYIGERCAKACVDIGYRGAGTFEFLFENGEFYFIEMNTRIQVEHPVTEMITGVDLIKEQLRIAAGQPLSIKQEEVHVRGHAVECRINAEDPNTFLPSPGKITRFHAPGGFGVRWESHIYAGYTVPPYYDSMIGKLICYGENRDVAIARMKNALQELIIDGIKTNVDLQIRIMNDENFQHGGTNIHYLEKKLGLQEK train_WT_idx004661 train +nad+ N=C(O)CC[C@H](N)C(=O)O MSTKYIFVTGGGTSSMGKGIVAASLGRLLKNRGLKVTVQKFDPYLNIDPGTMSPYQHGEVFVTDDGAETDLDLGHYERFIDINLNKYSNVTSGKVYSEILRKERKGEYLGATVQMVPHVTNMLKEKIKRAATTTDADIIITEVGGTVGDMESLPFIEALRQMKAEVGADNVMYIHTVPILHLRAAGELKTKIAQNATKTLREYGIQANMLVLRSEVPITTEMRDKIAMFCDVAPEAVIQSLDVEHLYQIPLNLQAQNMDQIVCDHLKLDAPKADMTEWSAMVDHVMNLKKKVKIALVGKYVELPDAYISVTEALKHAGYSSDAEVDINWVNANDVTDENVAELVGDAAGIIVPGGFGHRGTEGKIAAIKYARENDVPMLGICLGMQLTAVEFARNVLGLEGAHSFELDPETKYPVIDIMRDQVDVEDMGGTLRLGLYPAKLKNGSRAKAAYNDAEVVQRRHRHRYEFNNKFREDFEKAGFVFSGVSPDNRLVEIVELSDKKFFVACQYHPELQSRPNRPEELYTEFIRVAVENSK train_WT_idx004662 train +nad+ N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 MSTKYIFVTGGGTSSMGKGIVAASLGRLLKNRGLKVTVQKFDPYLNIDPGTMSPYQHGEVFVTDDGAETDLDLGHYERFIDINLNKYSNVTSGKVYSEILRKERKGEYLGATVQMVPHVTNMLKEKIKRAATTTDADIIITEVGGTVGDMESLPFIEALRQMKAEVGADNVMYIHTVPILHLRAAGELKTKIAQNATKTLREYGIQANMLVLRSEVPITTEMRDKIAMFCDVAPEAVIQSLDVEHLYQIPLNLQAQNMDQIVCDHLKLDAPKADMTEWSAMVDHVMNLKKKVKIALVGKYVELPDAYISVTEALKHAGYSSDAEVDINWVNANDVTDENVAELVGDAAGIIVPGGFGHRGTEGKIAAIKYARENDVPMLGICLGMQLTAVEFARNVLGLEGAHSFELDPETKYPVIDIMRDQVDVEDMGGTLRLGLYPAKLKNGSRAKAAYNDAEVVQRRHRHRYEFNNKFREDFEKAGFVFSGVSPDNRLVEIVELSDKKFFVACQYHPELQSRPNRPEELYTEFIRVAVENSK train_WT_idx004663 train +nad+ O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSTKYIFVTGGGTSSMGKGIVAASLGRLLKNRGLKVTVQKFDPYLNIDPGTMSPYQHGEVFVTDDGAETDLDLGHYERFIDINLNKYSNVTSGKVYSEILRKERKGEYLGATVQMVPHVTNMLKEKIKRAATTTDADIIITEVGGTVGDMESLPFIEALRQMKAEVGADNVMYIHTVPILHLRAAGELKTKIAQNATKTLREYGIQANMLVLRSEVPITTEMRDKIAMFCDVAPEAVIQSLDVEHLYQIPLNLQAQNMDQIVCDHLKLDAPKADMTEWSAMVDHVMNLKKKVKIALVGKYVELPDAYISVTEALKHAGYSSDAEVDINWVNANDVTDENVAELVGDAAGIIVPGGFGHRGTEGKIAAIKYARENDVPMLGICLGMQLTAVEFARNVLGLEGAHSFELDPETKYPVIDIMRDQVDVEDMGGTLRLGLYPAKLKNGSRAKAAYNDAEVVQRRHRHRYEFNNKFREDFEKAGFVFSGVSPDNRLVEIVELSDKKFFVACQYHPELQSRPNRPEELYTEFIRVAVENSK train_WT_idx004664 train +nad+ Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSTKYIFVTGGGTSSMGKGIVAASLGRLLKNRGLKVTVQKFDPYLNIDPGTMSPYQHGEVFVTDDGAETDLDLGHYERFIDINLNKYSNVTSGKVYSEILRKERKGEYLGATVQMVPHVTNMLKEKIKRAATTTDADIIITEVGGTVGDMESLPFIEALRQMKAEVGADNVMYIHTVPILHLRAAGELKTKIAQNATKTLREYGIQANMLVLRSEVPITTEMRDKIAMFCDVAPEAVIQSLDVEHLYQIPLNLQAQNMDQIVCDHLKLDAPKADMTEWSAMVDHVMNLKKKVKIALVGKYVELPDAYISVTEALKHAGYSSDAEVDINWVNANDVTDENVAELVGDAAGIIVPGGFGHRGTEGKIAAIKYARENDVPMLGICLGMQLTAVEFARNVLGLEGAHSFELDPETKYPVIDIMRDQVDVEDMGGTLRLGLYPAKLKNGSRAKAAYNDAEVVQRRHRHRYEFNNKFREDFEKAGFVFSGVSPDNRLVEIVELSDKKFFVACQYHPELQSRPNRPEELYTEFIRVAVENSK train_WT_idx004665 train +nadh Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MRKHPQTATKHLFVSGGVASSLGKGLTASSLGQLLTARGLHVTMQKLDPYLNVDPGTMNPFQHGEVFVTEDGAETDLDVGHYERFLDRNLPGSANVTTGQVYSTVIAKERRGEYLGDTVQVIPHITDEIKRRILAMAQPDADGNRPDVVITEIGGTVGDIESQPFLEAARQVRHYLGREDVFFLHVSLVPYLAPSGELKTKPTQHSVAALRSIGITPDALILRCDRDVPEALKNKIALMCDVDIDGVISTPDAPSIYDIPKVLHREELDAFVVRRLNLPFRDVDWTEWDDLLRRVHEPHETVRIALVGKYVELSDAYLSVAEALRAGGFKHRAKVEICWVASDGCETTSGAAAALGDVHGVLIPGGFGIRGIEGKIGAIAYARARGLPVLGLCLGLQCIVIEAARSVGLTNANSAEFDPDTPDPVIATMPDQEEIVAGEADLGGTMRLGSYPAVLEPDSVVAQAYQTTQVSERHRHRYEVNNAYRDKIAESGLRFSGTSPDGHLVEFVEYPPDRHPFVVGTQAHPELKSRPTRPHPLFVAFVGAAIDYKAGELLPVEIPEIPEHTPNGSSHRDGVGQPLPEPASRG train_WT_idx004666 train +nadh N MTTNYIFVTGGVVSSLGKGIAAASLAAILEARGLNVTIMKLDPYINVDPGTMSPIQHGEVFVTEDGAETDLDLGHYERFIRTKMSRRNNFTTGRIYSDVLRKERRGDYLGATVQVIPHITNAIKERVLEGGEGHDVVLVEIGGTVGDIESLPFLEAIRQMAVEIGREHTLFMHLTLVPYMAASGEVKTKPTQHSVKELLSIGIQPDILICRSDRAVPANERAKIALFCNVPEKAVISLKDVDSIYKIPGLLKSQGLDDYICKRFSLNCPEANLSEWEQVIFEEANPVSEVTIGMVGKYIELPDAYKSVIEALKHGGLKNRVSVNIKLIDSQDVETRGVEILKGLDAILVPGGFGYRGVEGMITTARFARENNIPYLGICLGMQVALIDYARHVANMENANSTEFVPDCKYPVVALITEWRDENGNVEVRSEKSDLGGTMRLGAQQCQLVDDSLVRQLYNAPTIVERHRHRYEVNNMLLKQIEDAGLRVAGRSGDDQLVEIIEVPNHPWFVACQFHPEFTSTPRDGHPLFAGFVKAASEFQKRQAK train_WT_idx004667 train +nadh N=C(O)CC[C@H](N)C(=O)O MTTNYIFVTGGVVSSLGKGIAAASLAAILEARGLNVTIMKLDPYINVDPGTMSPIQHGEVFVTEDGAETDLDLGHYERFIRTKMSRRNNFTTGRIYSDVLRKERRGDYLGATVQVIPHITNAIKERVLEGGEGHDVVLVEIGGTVGDIESLPFLEAIRQMAVEIGREHTLFMHLTLVPYMAASGEVKTKPTQHSVKELLSIGIQPDILICRSDRAVPANERAKIALFCNVPEKAVISLKDVDSIYKIPGLLKSQGLDDYICKRFSLNCPEANLSEWEQVIFEEANPVSEVTIGMVGKYIELPDAYKSVIEALKHGGLKNRVSVNIKLIDSQDVETRGVEILKGLDAILVPGGFGYRGVEGMITTARFARENNIPYLGICLGMQVALIDYARHVANMENANSTEFVPDCKYPVVALITEWRDENGNVEVRSEKSDLGGTMRLGAQQCQLVDDSLVRQLYNAPTIVERHRHRYEVNNMLLKQIEDAGLRVAGRSGDDQLVEIIEVPNHPWFVACQFHPEFTSTPRDGHPLFAGFVKAASEFQKRQAK train_WT_idx004668 train +nadh O=P([O-])([O-])[O-] MAAEQDPEARAAARPLLTDLYQATMALGYWRAGRARDAAEFELFFRRCPFGGAFALAAGLRDCVRFLRAFRLRDADVQFLASVLPPDTDPAFFEHLRALDCSEVTVRALPEGSLAFPGVPLLQVSGPLLVVQLLETPLLCLVSYASLVATNAARLRLIAGPEKRLLEMGLRRAQGPDGGLTASTYSYLGGFDSSSNVLAGQLRGVPVAGTLAHSFVTSFSGSEVPPDPMLAPAAGEGPGVDLAAKAQVWLEQVCAHLGLGVQEPHPGERAAFVAYALAFPRAFQGLLDTYSVWRSGLPNFLAVALALGELGYRAVGVRLDSGDLLQQAQEIRKVFRAAAAQFQVPWLESVLIVVSNNIDEEALARLAQEGSEVNVIGIGTSVVTCPQQPSLGGVYKLVAVGGQPRMKLTEDPEKQTLPGSKAAFRLLGSDGSPLMDMLQLAEEPVPQAGQELRVWPPGAQEPCTVRPAQVEPLLRLCLQQGQLCEPLPSLAESRALAQLSLSRLSPEHRRLRSPAQYQVVLSERLQALVNSLCAGQSP train_WT_idx004670 train +nadh N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2 MATRKLHCVWPVPADIDIAQSVDAQPITSIAEAAGILLSELSPYGSTRAKVKLSVLKRLEGCPNGKYVVVAGMNPTPLGEGKSTTTIGLAQALGAHLHRRCFACIRQPSQGPTFGIKGGAAGGGYSQVIPMEDFNLHGTGDIHAITAANNLLAAALDTRIFHERTQDDAALYRRLTDELKTFTPIMQKRLDKLGIRKTDPKSLTEEERVCFARLDVDPGTISWRRVTDVNDRFLRDIEIGMGKAEKGISRRTGFDISVASEVMAILALVDDLADMRQRLGAIQVAKSKTGASVTAEDVGCAGAMAVLMKDAVEPTLMQTLEGTPVLVHAGPFGNIAHGNSSVVADRIALKLAGADGFVLTEAGFGADMGCEKFFNIKCRTSGLKPDAAVLVATVRALKYHGGVEPKDAAKENADALRAGLSNLVRHIQNIRKFGVPVVVALNRFSTDTEAELALVKELATQEGDAADVVVTDHWSKGGAGAVGLAQALIRVTETAPSNFQLLYPSNASLKEKIETVCREIYGAAGVEYLNDTEEKLADFEKMGYGDFPVCMAKTQYSFSHNPELRGAPTGFTVPIRDVRVNCGAKFVFPLLGDISTMPGLPTRPAYYNIDIDCETGRIVGLS train_WT_idx004671 train +dihydrolipoamide O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O MGNNVVVLGTQWGDEGKGKIVDLLTERAKYVVRYQGGHNAGHTLVINGEKTVLHLIPSGILRENVTSIIGNGVVLSPAALMKEMKELEDRGIPVRERLLLSEACPLILDYHVALDNAREKARGAKAIGTTGRGIGPAYEDKVARRGLRVGDLFDKETFAEKLKEVMEYHNFQLVNYYKAEAVDYQKVLDDTMAVADILTSMVVDVSDLLDQARQRGDFVMFEGAQGTLLDIDHGTYPYVTSSNTTAGGVATGSGLGPRYVDYVLGILKAYSTRVGAGPFPTELFDETGEFLCKQGNEFGATTGRRRRTGWLDTVAVRRAVQLNSLSGFCLTKLDVLDGLKEVKLCVAYRMPDGREVTTTPLAADDWKGVEPIYETMPGWSESTFGVKDRSGLPQAALNYIKRIEELTGVPIDIISTGPDRTETMILRDPFDA train_WT_idx004672 train +dihydrolipoamide N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 MGNNVVVLGTQWGDEGKGKIVDLLTERAKYVVRYQGGHNAGHTLVINGEKTVLHLIPSGILRENVTSIIGNGVVLSPAALMKEMKELEDRGIPVRERLLLSEACPLILDYHVALDNAREKARGAKAIGTTGRGIGPAYEDKVARRGLRVGDLFDKETFAEKLKEVMEYHNFQLVNYYKAEAVDYQKVLDDTMAVADILTSMVVDVSDLLDQARQRGDFVMFEGAQGTLLDIDHGTYPYVTSSNTTAGGVATGSGLGPRYVDYVLGILKAYSTRVGAGPFPTELFDETGEFLCKQGNEFGATTGRRRRTGWLDTVAVRRAVQLNSLSGFCLTKLDVLDGLKEVKLCVAYRMPDGREVTTTPLAADDWKGVEPIYETMPGWSESTFGVKDRSGLPQAALNYIKRIEELTGVPIDIISTGPDRTETMILRDPFDA train_WT_idx004673 train +dihydrolipoamide N[C@@H](CC(=O)O)C(=O)O MSLSTLSHPAAAAAGSGKSLFPAGPAAQSVHFPKARLPVPAAVSAATAAVHAEDRVSSLTQVSGVLGSQWGDEGKGKLVDVLAPRFDIVARCQGGANAGHTIYNSEGKKFALHLVPSGILHEGTLCVVGNGAVIHVPGFFGEIDGLESNGVRCGGRILVSDRAHLLFDLHQAVDGLREAELENSFIGTTKRGIGPCYSSKVTRNGLRVCDLRHMDTFGDKLDILFKDAASRFQGFQYSKSLLKEEVERYKKFADRLEPFIADTVHVLNESIKQKKKILVEGGQATMLDIDFGTYPFVTSSSPSAGGICTGLGIAPRAIGDLIGVVKAYTSRVGSGPFPTELFGEEGDRLRKAGMEFGTTTGRPRRCGWLDIVALKHSCQINGFSSLNLTKLDVLSGLSEIKVGVSYTQTDGQKLQSFPGDLDTLEQVQVNYEVLPGWQSDISSVRRYDELPQAARLYVERIEELVGVPVHYIGVGPGRDALIYK train_WT_idx004674 train +dihydrolipoamide O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O MSLSTLSHPAAAAAGSGKSLFPAGPAAQSVHFPKARLPVPAAVSAATAAVHAEDRVSSLTQVSGVLGSQWGDEGKGKLVDVLAPRFDIVARCQGGANAGHTIYNSEGKKFALHLVPSGILHEGTLCVVGNGAVIHVPGFFGEIDGLESNGVRCGGRILVSDRAHLLFDLHQAVDGLREAELENSFIGTTKRGIGPCYSSKVTRNGLRVCDLRHMDTFGDKLDILFKDAASRFQGFQYSKSLLKEEVERYKKFADRLEPFIADTVHVLNESIKQKKKILVEGGQATMLDIDFGTYPFVTSSSPSAGGICTGLGIAPRAIGDLIGVVKAYTSRVGSGPFPTELFGEEGDRLRKAGMEFGTTTGRPRRCGWLDIVALKHSCQINGFSSLNLTKLDVLSGLSEIKVGVSYTQTDGQKLQSFPGDLDTLEQVQVNYEVLPGWQSDISSVRRYDELPQAARLYVERIEELVGVPVHYIGVGPGRDALIYK train_WT_idx004675 train +dihydrolipoamide N[C@@H](CC(=O)O)C(=O)O MGNNVVVLGTQWGDEGKGKIVDLLTERAKYVVRYQGGHNAGHTLVINGEKTVLHLIPSGILRENVTSIIGNGVVLSPAALMKEMKELEDRGIPVRERLLLSEACPLILDYHVALDNAREKARGAKAIGTTGRGIGPAYEDKVARRGLRVGDLFDKETFAEKLKEVMEYHNFQLVNYYKAEAVDYQKVLDDTMAVADILTSMVVDVSDLLDQARQRGDFVMFEGAQGTLLDIDHGTYPYVTSSNTTAGGVATGSGLGPRYVDYVLGILKAYSTRVGAGPFPTELFDETGEFLCKQGNEFGATTGRRRRTGWLDTVAVRRAVQLNSLSGFCLTKLDVLDGLKEVKLCVAYRMPDGREVTTTPLAADDWKGVEPIYETMPGWSESTFGVKDRSGLPQAALNYIKRIEELTGVPIDIISTGPDRTETMILRDPFDA train_WT_idx004676 train +dihydrolipoamide [Mg+2] MLNDKQSVENIPRILISADRSSSGKTTISMGLMAALVSRGYKVQPFKVALDYIDPSYHTEITGRFCRNLDGYLMDENGILDVYTHACEAGEKADIAIIEGVRGLYEGFESLSDLGSTAQIAKILNCPVIFVINARSITRSSAALINGYRNFDPDVEIAGVILNNIGSRRHAKKAKEAIEYYTGVPVIGIVPRDPAMQISMRHLGLMPALEGRRRLGDGGFEARLRGIEEIINKGIDVDRFMEIAKSAKALKSPENSVFSSVSDPGAPRPKIGVALDEAFNFYYRDNIDLLNLAGAEIVYFSPVKDASLPEVDGLYIGGGYPELFAAELEANESMRQDIKKASAAGMPIYAECGGLMYLTEKISTGVPGKGTYHDASMPESTYSMVGALPGHTIMGQTRVVSYNIGTLNKDCLLGKKYNSFKGHEFHHSEIREIPEDAEFAITLSRGTGIKNGMDGLISGNTLGSYAHLHGVAYREFASSLVEAARNFRDSRVLP train_WT_idx004677 train +nad+ N=C(O)CC[C@H](N)C(=O)O MIKSALLVLEDGTQFHGRAIGATGSAVGEVVFNTSMTGYQEILTDPSYSRQIVTLTYPHIGNVGTNDADEESSQVHAQGLVIRDLPLIASNFRNTEDLSSYLKRHNIVAIADIDTRKLTRLLREKGAQNGCIIAGDNPDAALALEKARAFPGLNGMDLAKEVTTAEAYSWTQGSWTLTGGLPEAKKEDELPFHVVAYDFGAKRNILRMLVDRGCRLTIVPAQTSAEDVLKMNPDGIFLSNGPGDPAPCDYAITAIQKFLETDIPVFGICLGHQLLALASGAKTVKMKFGHHGGNHPVKDVEKNVVMITAQNHGFAVDEATLPANLRVTHKSLFDGTLQGIHRTDKPAFSFQGHPEASPGPHDAAPLFDHFIELIEQYRKTAK train_WT_idx004678 train +dihydrolipoamide N=C(O)OP(=O)(O)O MIKSALLVLEDGTQFHGRAIGATGSAVGEVVFNTSMTGYQEILTDPSYSRQIVTLTYPHIGNVGTNDADEESSQVHAQGLVIRDLPLIASNFRNTEDLSSYLKRHNIVAIADIDTRKLTRLLREKGAQNGCIIAGDNPDAALALEKARAFPGLNGMDLAKEVTTAEAYSWTQGSWTLTGGLPEAKKEDELPFHVVAYDFGAKRNILRMLVDRGCRLTIVPAQTSAEDVLKMNPDGIFLSNGPGDPAPCDYAITAIQKFLETDIPVFGICLGHQLLALASGAKTVKMKFGHHGGNHPVKDVEKNVVMITAQNHGFAVDEATLPANLRVTHKSLFDGTLQGIHRTDKPAFSFQGHPEASPGPHDAAPLFDHFIELIEQYRKTAK train_WT_idx004679 train +2-oxoglutarate O=C=O MIKSALLVLEDGTQFHGRAIGATGSAVGEVVFNTSMTGYQEILTDPSYSRQIVTLTYPHIGNVGTNDADEESSQVHAQGLVIRDLPLIASNFRNTEDLSSYLKRHNIVAIADIDTRKLTRLLREKGAQNGCIIAGDNPDAALALEKARAFPGLNGMDLAKEVTTAEAYSWTQGSWTLTGGLPEAKKEDELPFHVVAYDFGAKRNILRMLVDRGCRLTIVPAQTSAEDVLKMNPDGIFLSNGPGDPAPCDYAITAIQKFLETDIPVFGICLGHQLLALASGAKTVKMKFGHHGGNHPVKDVEKNVVMITAQNHGFAVDEATLPANLRVTHKSLFDGTLQGIHRTDKPAFSFQGHPEASPGPHDAAPLFDHFIELIEQYRKTAK train_WT_idx004681 train +2-oxoglutarate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MIKSALLVLEDGTQFHGRAIGATGSAVGEVVFNTSMTGYQEILTDPSYSRQIVTLTYPHIGNVGTNDADEESSQVHAQGLVIRDLPLIASNFRNTEDLSSYLKRHNIVAIADIDTRKLTRLLREKGAQNGCIIAGDNPDAALALEKARAFPGLNGMDLAKEVTTAEAYSWTQGSWTLTGGLPEAKKEDELPFHVVAYDFGAKRNILRMLVDRGCRLTIVPAQTSAEDVLKMNPDGIFLSNGPGDPAPCDYAITAIQKFLETDIPVFGICLGHQLLALASGAKTVKMKFGHHGGNHPVKDVEKNVVMITAQNHGFAVDEATLPANLRVTHKSLFDGTLQGIHRTDKPAFSFQGHPEASPGPHDAAPLFDHFIELIEQYRKTAK train_WT_idx004682 train +2-oxoglutarate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MVTVGNYCEAEGPVGPAWMQDGLSPCFFFTLVPSTRMALGTLALVLALPCRRRERPAGADSLSWGAGPRISPYVLQLLLATLQAALPLAGLAGRVGTARGAPLPSYLLLASVLESLAGACGLWLLVVERSQARQRLAMGIWIKFRHSPGLLLLWTVAFAAENLALVSWNSPQWWWARADLGQQVQFSLWVLRYVVSGGLFVLGLWAPGLRPQSYTLQVHEEDQDVERSQVRSAAQQSTWRDFGRKLRLLSGYLWPRGSPALQLVVLICLGLMGLERALNVLVPIFYRNIVNLLTEKAPWNSLAWTVTSYVFLKFLQGGGTGSTGFVSNLRTFLWIRVQQFTSRRVELLIFSHLHELSLRWHLGRRTGEVLRIADRGTSSVTGLLSYLVFNVIPTLADIIIGIIYFSMFFNAWFGLIVFLCMSLYLTLTIVVTEWRTKFRRAMNTQENATRARAVDSLLNFETVKYYNAESYEVERYREAIIKYQGLEWKSSASLVLLNQTQNLVIGLGLLAGSLLCAYFVTEQKLQVGDYVLFGTYIIQLYMPLNWFGTYYRMIQTNFIDMENMFDLLKEETEVKDLPGAGPLRFQKGRIEFENVHFSYADGRETLQDVSFTVMPGQTLALVGPSGAGKSTILRLLFRFYDISSGCIRIDGQDISQVTQASLRSHIGVVPQDTVLFNDTIADNIRYGRVTAGNDEVEAAAQAAGIHDAIMAFPEGYRTQVGERGLKLSGGEKQRVAIARTILKAPGIILLDEATSALDTSNERAIQASLAKVCANRTTIVVAHRLSTVVNADQILVIKDGCIVERGRHEALLSRGGVYADMWQLQQGQEETSEDTKPQTMER train_WT_idx004683 train +lipoamide C/C=C/CO MSIIKSYAAKEAGSELELYEYDAGELRPEDVEVQVDYCGICHSDLSMIDNEWGFSQYPLVAGHEVIGRVAALGSAAQEKGVKVGQRVGVGWTARSCGHCDACISGNQINCLEGAVATILNRGGFAEKLRADWQWVIPLPESIDIESAGPLLCGGITVFKPLLMHHITATSRVGVIGIGGLGHIAIKLLHAMGCEVTAFSSNPSKEQEVLAMGADKVVNSRDPDALNALAGQFDLIINTVNVDLDWQPYFEALAYGGHFHTVGAVMKPLPVPAFTLIAGDRSISGSATGTPYELRKLMKFAGRSKVSPTTELFPMSQINEAIQHVRDGKARYRVVLQADF train_WT_idx004684 train +lipoamide C/C=C/C=O MSIIKSYAAKEAGSELELYEYDAGELRPEDVEVQVDYCGICHSDLSMIDNEWGFSQYPLVAGHEVIGRVAALGSAAQEKGVKVGQRVGVGWTARSCGHCDACISGNQINCLEGAVATILNRGGFAEKLRADWQWVIPLPESIDIESAGPLLCGGITVFKPLLMHHITATSRVGVIGIGGLGHIAIKLLHAMGCEVTAFSSNPSKEQEVLAMGADKVVNSRDPDALNALAGQFDLIINTVNVDLDWQPYFEALAYGGHFHTVGAVMKPLPVPAFTLIAGDRSISGSATGTPYELRKLMKFAGRSKVSPTTELFPMSQINEAIQHVRDGKARYRVVLQADF train_WT_idx004685 train +lipoamide O[C@@H]1CCc2ccccc21 MSYQSLKNKVVIVTGAGSGIGRAIAKKFALNDSIVVAVELLEDRLNQIVQELRGMGKEVLGVKADVSKKKDVEEFVRRTFETYSRIDVLCNNAGIMDGVTPVAEVSDELWERVLAVNLYSAFYSSRAVIPIMLKQGKGVIVNTASIAGIRGGFAGAPYTVAKHGLIGLTRSIAAHYGDQGIRAVAVLPGTVKTNIGLGSSKPSELGMRTLTKLMSLSSRLAEPEDIANVIVFLASDEASFVNGDAVVVDGGLTVL train_WT_idx004687 train +lipoamide CC[C@@H](C)O MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPWQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNNSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP train_WT_idx004688 train +lipoamide CCC[C@@H](C)O MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPWQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNNSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP train_WT_idx004689 train +lipoamide O[C@H]1CCc2ccccc21 MDIDRLFSVKGMNAVVLGASSGIGKAIAEMFSEMGGKVVLSDIDEEGLKRLSDSLRSRGHEVNHMKCDITDLNQVKKLVNFSLSVYGNVDALYVTPSINVRKSIENYTYEDFEKVINVNLKGNFMVVKEFLSVMKNNKGGGSVVLFSSIRGTVVEPGQSVYAMTKAGIIQLAKVAAAEYGKYNIRVNVIAPGVVDTPLTRQIKSDPEWFKAYTEKTILKRWATPEEIANVALFLAMPASSYITGTVIYVDGGWTAIDGRYDPKV train_WT_idx004690 train +lipoamide O[C@H]1CCc2ccccc21 MSYQSLKNKVVIVTGAGSGIGRAIAKKFALNDSIVVAVELLEDRLNQIVQELRGMGKEVLGVKADVSKKKDVEEFVRRTFETYSRIDVLCNNAGIMDGVTPVAEVSDELWERVLAVNLYSAFYSSRAVIPIMLKQGKGVIVNTASIAGIRGGFAGAPYTVAKHGLIGLTRSIAAHYGDQGIRAVAVLPGTVKTNIGLGSSKPSELGMRTLTKLMSLSSRLAEPEDIANVIVFLASDEASFVNGDAVVVDGGLTVL train_WT_idx004691 train +lipoamide CC[C@H](C)O MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPWQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNNSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP train_WT_idx004692 train +lipoamide CCC[C@H](C)O MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPWQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNNSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP train_WT_idx004693 train +lipoamide O[C@H]1CCCc2ccccc21 MDIDRLFSVKGMNAVVLGASSGIGKAIAEMFSEMGGKVVLSDIDEEGLKRLSDSLRSRGHEVNHMKCDITDLNQVKKLVNFSLSVYGNVDALYVTPSINVRKSIENYTYEDFEKVINVNLKGNFMVVKEFLSVMKNNKGGGSVVLFSSIRGTVVEPGQSVYAMTKAGIIQLAKVAAAEYGKYNIRVNVIAPGVVDTPLTRQIKSDPEWFKAYTEKTILKRWATPEEIANVALFLAMPASSYITGTVIYVDGGWTAIDGRYDPKV train_WT_idx004694 train +lipoamide O[C@H]1CCCc2ccccc21 MSYQSLKNKVVIVTGAGSGIGRAIAKKFALNDSIVVAVELLEDRLNQIVQELRGMGKEVLGVKADVSKKKDVEEFVRRTFETYSRIDVLCNNAGIMDGVTPVAEVSDELWERVLAVNLYSAFYSSRAVIPIMLKQGKGVIVNTASIAGIRGGFAGAPYTVAKHGLIGLTRSIAAHYGDQGIRAVAVLPGTVKTNIGLGSSKPSELGMRTLTKLMSLSSRLAEPEDIANVIVFLASDEASFVNGDAVVVDGGLTVL train_WT_idx004695 train +thiamine diphosphate OCCCO MKAAVVEQFKEPLKIKEVEKPTISYGEVLVRIKACGVCHTDLHAAHGDWPVKPKLPLIPGHEGVGIVEEVGPGVTHLKVGDRVGIPWLYSACGHCDYCLSGQETLCEHQKNAGYSVDGGYAEYCRAAADYVVKIPDNLSFEEAAPIFCAGVTTYKALKVTGAKPGEWVAIYGIGGLGHVAVQYAKAMGLNVVAVDIGDEKLELAKELGADLVVNPLKEDAAKFMKEKVGGVHAAVVTAVSKPAFQSAYNSIRRGGACVLVGLPPEEMPIPIFDTVLNGIKIIGSIVGTRKDLQEALQFAAEGKVKTIIEVQPLEKINEVFDRMLKGQINGRVVLTLEDK train_WT_idx004696 train +thiamine diphosphate CCCCCCCO MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPWQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNNSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP train_WT_idx004698 train +methyl methanethiolsulfonate CCCCCCO MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPWQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNNSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP train_WT_idx004700 train +methyl methanethiolsulfonate OC1CCc2ccccc21 MSYQSLKNKVVIVTGAGSGIGRAIAKKFALNDSIVVAVELLEDRLNQIVQELRGMGKEVLGVKADVSKKKDVEEFVRRTFETYSRIDVLCNNAGIMDGVTPVAEVSDELWERVLAVNLYSAFYSSRAVIPIMLKQGKGVIVNTASIAGIRGGFAGAPYTVAKHGLIGLTRSIAAHYGDQGIRAVAVLPGTVKTNIGLGSSKPSELGMRTLTKLMSLSSRLAEPEDIANVIVFLASDEASFVNGDAVVVDGGLTVL train_WT_idx004701 train +5-hydroxy-1,4-naphthoquinone CCCCCO MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPWQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNNSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP train_WT_idx004703 train +5-hydroxy-1,4-naphthoquinone CCCCO MKAARLHEYNKPLRIEDVDYPRLEGRFDVIVRIAGAGVCHTDLHLVQGMWHELLQPKLPYTLGHENVGYIEEVAEGVEGLEKGDPVILHPAVTDGTCLACRAGEDMHCENLEFPGLNIDGGFAEFMRTSHRSVIKLPKDISREKLVEMAPLADAGITAYRAVKKAARTLYPGAYVAIVGVGGLGHIAVQLLKVMTPATVIALDVKEEKLKLAERLGADHVVDARRDPVKQVMELTRGRGVNVAMDFVGSQATVDYTPYLLGRMGRLIIVGYGGELRFPTIRVISSEVSFEGSLVGNYVELHELVTLALQGKVRVEVDIHKLDEINDVLERLEKGEVLGRAVLIP train_WT_idx004704 train +nadph CCCCO MKAAVVEQFKEPLKIKEVEKPTISYGEVLVRIKACGVCHTDLHAAHGDWPVKPKLPLIPGHEGVGIVEEVGPGVTHLKVGDRVGIPWLYSACGHCDYCLSGQETLCEHQKNAGYSVDGGYAEYCRAAADYVVKIPDNLSFEEAAPIFCAGVTTYKALKVTGAKPGEWVAIYGIGGLGHVAVQYAKAMGLNVVAVDIGDEKLELAKELGADLVVNPLKEDAAKFMKEKVGGVHAAVVTAVSKPAFQSAYNSIRRGGACVLVGLPPEEMPIPIFDTVLNGIKIIGSIVGTRKDLQEALQFAAEGKVKTIIEVQPLEKINEVFDRMLKGQINGRVVLTLEDK train_WT_idx004705 train +hydroxyethyl disulfide CCCCO MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPWQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNNSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP train_WT_idx004706 train +nadph CC(=O)C(=O)c1ccccc1 MDIDRLFSVKGMNAVVLGASSGIGKAIAEMFSEMGGKVVLSDIDEEGLKRLSDSLRSRGHEVNHMKCDITDLNQVKKLVNFSLSVYGNVDALYVTPSINVRKSIENYTYEDFEKVINVNLKGNFMVVKEFLSVMKNNKGGGSVVLFSSIRGTVVEPGQSVYAMTKAGIIQLAKVAAAEYGKYNIRVNVIAPGVVDTPLTRQIKSDPEWFKAYTEKTILKRWATPEEIANVALFLAMPASSYITGTVIYVDGGWTAIDGRYDPKV train_WT_idx004707 train +nadph CC(=O)C(=O)c1ccccc1 MSYQSLKNKVVIVTGAGSGIGRAIAKKFALNDSIVVAVELLEDRLNQIVQELRGMGKEVLGVKADVSKKKDVEEFVRRTFETYSRIDVLCNNAGIMDGVTPVAEVSDELWERVLAVNLYSAFYSSRAVIPIMLKQGKGVIVNTASIAGIRGGFAGAPYTVAKHGLIGLTRSIAAHYGDQGIRAVAVLPGTVKTNIGLGSSKPSELGMRTLTKLMSLSSRLAEPEDIANVIVFLASDEASFVNGDAVVVDGGLTVL train_WT_idx004708 train +sulfite CCCO MKAAVVEQFKEPLKIKEVEKPTISYGEVLVRIKACGVCHTDLHAAHGDWPVKPKLPLIPGHEGVGIVEEVGPGVTHLKVGDRVGIPWLYSACGHCDYCLSGQETLCEHQKNAGYSVDGGYAEYCRAAADYVVKIPDNLSFEEAAPIFCAGVTTYKALKVTGAKPGEWVAIYGIGGLGHVAVQYAKAMGLNVVAVDIGDEKLELAKELGADLVVNPLKEDAAKFMKEKVGGVHAAVVTAVSKPAFQSAYNSIRRGGACVLVGLPPEEMPIPIFDTVLNGIKIIGSIVGTRKDLQEALQFAAEGKVKTIIEVQPLEKINEVFDRMLKGQINGRVVLTLEDK train_WT_idx004711 train +sulfite CCCO MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPWQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNNSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP train_WT_idx004712 train +sulfite CC(=O)c1c(F)c(F)c(F)c(F)c1F MSYQSLKNKVVIVTGAGSGIGRAIAKKFALNDSIVVAVELLEDRLNQIVQELRGMGKEVLGVKADVSKKKDVEEFVRRTFETYSRIDVLCNNAGIMDGVTPVAEVSDELWERVLAVNLYSAFYSSRAVIPIMLKQGKGVIVNTASIAGIRGGFAGAPYTVAKHGLIGLTRSIAAHYGDQGIRAVAVLPGTVKTNIGLGSSKPSELGMRTLTKLMSLSSRLAEPEDIANVIVFLASDEASFVNGDAVVVDGGLTVL train_WT_idx004713 train +sulfite O=C(c1ccccc1)C(F)(F)F MDIDRLFSVKGMNAVVLGASSGIGKAIAEMFSEMGGKVVLSDIDEEGLKRLSDSLRSRGHEVNHMKCDITDLNQVKKLVNFSLSVYGNVDALYVTPSINVRKSIENYTYEDFEKVINVNLKGNFMVVKEFLSVMKNNKGGGSVVLFSSIRGTVVEPGQSVYAMTKAGIIQLAKVAAAEYGKYNIRVNVIAPGVVDTPLTRQIKSDPEWFKAYTEKTILKRWATPEEIANVALFLAMPASSYITGTVIYVDGGWTAIDGRYDPKV train_WT_idx004714 train +dabsyl-l-methionine (r)-sulfoxide O=C(c1ccccc1)C(F)(F)F MSYQSLKNKVVIVTGAGSGIGRAIAKKFALNDSIVVAVELLEDRLNQIVQELRGMGKEVLGVKADVSKKKDVEEFVRRTFETYSRIDVLCNNAGIMDGVTPVAEVSDELWERVLAVNLYSAFYSSRAVIPIMLKQGKGVIVNTASIAGIRGGFAGAPYTVAKHGLIGLTRSIAAHYGDQGIRAVAVLPGTVKTNIGLGSSKPSELGMRTLTKLMSLSSRLAEPEDIANVIVFLASDEASFVNGDAVVVDGGLTVL train_WT_idx004715 train +n-acetyl-l-methionine-(r)-sulfoxide CC(O)C(C)O MKKVRIFNDLKWIGDDKVTAIGMGTWGIGGYESPDYSKDNESVEVLRHGLELGINLIDTAEFYGAGHSEELVGEAIKEFERDDIFIISKVWPTHFGYEEAKRAARASAKRLGTYIDLYLLHWPGDSWEKIKETLHALEELVDEGLIRYIGVSNFDLELLKRSQEAMKKYEIVANEVKYSLKDRWPETTGLLDYMKREGIALIAYTPLEKGTLARNECLAEIGKKYGKTAAQVALNYLIWEENVIAIPKAGNKAHLEENFGAMGWRLSKEDRENARGCV train_WT_idx004717 train +l-methionine (r)-s-oxide CCCCCC(C)=O MKAARLHEYNKPLRIEDVDYPRLEGRFDVIVRIAGAGVCHTDLHLVQGMWHELLQPKLPYTLGHENVGYIEEVAEGVEGLEKGDPVILHPAVTDGTCLACRAGEDMHCENLEFPGLNIDGGFAEFMRTSHRSVIKLPKDISREKLVEMAPLADAGITAYRAVKKAARTLYPGAYVAIVGVGGLGHIAVQLLKVMTPATVIALDVKEEKLKLAERLGADHVVDARRDPVKQVMELTRGRGVNVAMDFVGSQATVDYTPYLLGRMGRLIIVGYGGELRFPTIRVISSEVSFEGSLVGNYVELHELVTLALQGKVRVEVDIHKLDEINDVLERLEKGEVLGRAVLIP train_WT_idx004718 train +reduced glutathione CCCCC(C)=O MKAARLHEYNKPLR \ No newline at end of file diff --git a/models/CatRange/benchmarks/retrained_comparators/runs/realkcat_kcat_esmc_fold5/dlkcat_input_val.tsv b/models/CatRange/benchmarks/retrained_comparators/runs/realkcat_kcat_esmc_fold5/dlkcat_input_val.tsv new file mode 100644 index 00000000..9bc1090d --- /dev/null +++ b/models/CatRange/benchmarks/retrained_comparators/runs/realkcat_kcat_esmc_fold5/dlkcat_input_val.tsv @@ -0,0 +1,2354 @@ +Substrate Name Substrate SMILES Protein Sequence pair_id split +imp O=N[O-] MHFSSSSTLFTCITLIPLVCLILHASLSDAQLTPTFYDNSCPNVSNIVRDTIVNELRSDPRIAASILRLHFHDCFVNGCDASILLDNTTSFRTEKDAFGNANSARGFPVIDRMKAAVESACPRTVSCADLLTIAAQQSVTLAGGPSWRVPLGRRDSLQAFLDLANANLPAPFFTLPQLKDSFRNVGLNRSSDLVALSGGHTFGKNQCRFIMDRLYNFSNTGLPDPTLNTTYLQTLRGLCPLNGNLSALVDFDLRTPTIFDNKYYVNLEEQKGLIQSDQELFSSPNATDTIPLVRSFANSTQTFFNAFVEAMDRMGNITPLTGTQGQIRLNCRVVNSNSLLHDMVEVVDFVSSM val_WT_idx001199 val +d-strombine CCC(=O)C(=O)O MASVHGTTYELLRRQGIDTVFGNPGSNELPFLKDFPEDFRYILALQEACVVGIADGYAQASRKPAFINLHSAAGTGNAMGALSNAWNSHSPLIVTAGQQTRAMIGVEALLTNVDAANLPRPLVKWSYEPASAAEVPHAMSRAIHMASMAPQGPVYLSVPYDDWDKDADPQSHHLFDRHVSSSVRLNDQDLDILVKALNSASNPAIVLGPDVDAANANADCVMLAERLKAPVWVAPSAPRCPFPTRHPCFRGLMPAGIAAISQLLEGHDVVLVIGAPVFRYHQYDPGQYLKPGTRLISVTCDPLEAARAPMGDAIVADIGAMASALANLVEESSRQLPTAAPEPAKVDQDAGRLHPETVFDTLNDMAPENAIYLNESTSTTAQMWQRLNMRNPGSYYFCAAGGLGFALPAAIGVQLAEPERQVIAVIGDGSANYSISALWTAAQYNIPTIFVIMNNGTYGALRWFAGVLEAENVPGLDVPGIDFRALAKGYGVQALKADNLEQLKGSLQEALSAKGPVLIEVSTVSPVK val_WT_idx012739 val +d-tagatose 1,6-bisphosphate O=C([O-])[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO MEQTWRWYGPNDPVSLADVRQAGATGVVTALHHIPNGEVWSVEEILKRKAIIEDAGLVWSVVESVPIHEDIKTHTGNYEQWIANYQQTLRNLAQCGIRTVCYNFMPVLDWTRTDLEYVLPDGSKALRFDQIEFAAFEMHILKRPGAEADYTEEEIAQAAERFATMSDEDKARLTRNIIAGLPGAEDGYTLDQFRKHLELYKDIDKAKLRENFAVFLKAIIPVAEEVGVRMAVHPDDPPRPILGLPRIVSTIEDMQWMVDTVNSMANGFTMCTGSYGVRADNDLVDMIKQFGPRIYFTHLRSTMREDNPKTFHEAAHLNGDVDMYEVVKAIVEEEHRRKAEGKEDLIPMRPDHGHQMLDDLKKKTNPGYSAIGRLKGLAEVRGVELAIQRAFFSR val_MD_idx008275 val +(r)-3-hydroxyvaleryl-coa N[C@@H](CCC(=O)O)C(=O)O MNTDDILFSYGEEDIPLKALSFPIFETTNFYFDSFDEMSKALRNGDYEFVYKRGSNPTTRLVEKKLAALEECEDARLVASGMSAISLSILHFLSSGDHVVCVDEAYSWAKKFFNYLSKKFDIEVSYVPPDAERIVEAITKKTKLIYLESPTSMRMKVIDIRKVTEAAGELKIKTVIDNTWASPIFQKPKLLGVDVVVHSATKYISGHGDVMAGVIAGDVEDMKNIFVDEYKNIGPVLSPIEAWLILRGLRTLELRMKKHYENALVVSDFLMDHPKVLEVNYPMNPRSPQYELASSQMSGGSGLMSFRLKTDSAEKVKEFVESLRVFRMAVSWGSHENLVVPRVAYGDCPKKDVNLIRIHVGLGDPEKLVEDLDQALKKI val_WT_idx013415 val +sedoheptulose O=[N+]([O-])c1ccc(Cl)c2nonc12 MAADKGVKVFGMWASPMAIRVEWALRLKGVDYEYVDEDLANKSEALLRHNPVTKKVPVLVHDGKPLAESTVIVEYIDEAWKHGYPIMPSDPFDRAQARFWARFAEEKCNAALYPIFMTTGEEQRKLVHEAQQCLKTLETALEGKKFFGGDAFGYLDIVTGAFAYWLPVIEEACGVEVVTDEALPLMKAWFDRVLAVDAVKAVLPPRDKLVALNKARREQILSA val_MD_idx005641 val +tropinone C=C(C)CCOP(=O)(O)OP(=O)(O)O MMLSATQPLSEKLPAHGCRHVAIIMDGNGRWAKKQGKIRAFGHKAGAKSVRRAVSFAANNGIEALTLYAFSSENANRPAQEVSALMELFVWALDSEVKSLHRHNVRLRIIGDTSRFNSRLQERIRKSEALTAGNTGLTLNIAANYGGRWDIVQGVRQLAEKVQQGNLQPDQIDEEMLNQHVCMHELAPVDLVIRTGGEHRISNFLLWQIAYAELYFTDVLWPDFDEQDFEGALNAFANRERRFGGTEPGDETA val_MD_idx001221 val +l-leucylglycine OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O MAVPENVVGTIKQSSPPKKVIIDTDPGIDDAMAIFFALKSPELDVIALTTIYGNVRTPTATVNALHLLEFAGREDIPVSEGFRTSLRGELKERIADFVHGADGLGNTYPTLSDRKPIDTFAPDYLIQKVNEFPGEITIVALGPLTNLAAAVECDPTFAKKVGQIIILGGAFQVNGNVNPAAEANIYGDPEAADIIFTCGADILVVGINITHQVYWTGKDLEDLGRSDSKFGKYLYAASHFYATYHREAYDIDAIALHDPATMVAAVDPSLMTYATGAVRVQKDGICKGLTLFNNSNKVWHDPTDWCGIPPVKVAVTVDRERVASLLKERLTAP val_MD_idx007113 val +dithiothreitol O=C(O)[C@H](O)[C@H](O)[C@@H](O)[C@H](O)CO MKIKSVRTRVWTWKGPTVPPQGNFCTNASDALWMKGDAMSSFRFHQWLTCEVETEDGTIGIGNAALAPSVVKKVIDDWYAPLVIGEDPFDYAYIWEKMYRRSHAWGRKGIGMTAISAIDIAIWDLMGKLVGKPVFKLLGGRTKDRIPVYYSKLYAGSIEAMQKEAEEAMKGGYKAFKSRFGYGPKDGMPGMRENLKRVEAVREVIGYDNDLMLECYMGWNLDYAKRMLPKLAPYEPRWLEEPVIADDVAGYAELNAMNIVPISGGEHEFSVIGCAELINRKAVSVLQYDTNRVGGITAAQKINAIAEAAQIPVIPHAGQMHNYHLTMANTNCPISEYFPVFDVEVGNELFYYIFEGDPEAVDGYLQLDDDLPGLGIAISDKHLQHFDITE val_WT_idx012980 val +d-erythrose 4-phosphate O=C(O)/C=C/c1cccc(O)c1 MKTLSQAQSKTSSQQFSFTGNSSANVIIGNQKLTINDVARVARNGTLVSLTNNTDILQGIQASCDYINNAVESGEPIYGVTSGFGGMANVAISREQASELQTNLVWFLKTGAGNKLPLADVRAAMLLRANSHMRGASGIRLELIKRMEIFLNAGVTPYVYEFGSIGASGDLVPLSYITGSLIGLDPSFKVDFNGKEMDAPTALRQLNLSPLTLLPKEGLAMMNGTSVMTGIAANCVYDTQILTAIAMGVHALDIQALNGTNQSFHPFIHNSKPHPGQLWAADQMISLLANSQLVRDELDGKHDYRDHELIQDRYSLRCLPQYLGPIVDGISQIAKQIEIEINSVTDNPLIDVDNQASYHGGNFLGQYVGMGMDHLRYYIGLLAKHLDVQIALLASPEFSNGLPPSLLGNRERKVNMGLKGLQICGNSIMPLLTFYGNSIADRFPTHAEQFNQNINSQGYTSATLARRSVDIFQNYVAIALMFGVQAVDLRTYKKTGHYDARACLSPATERLYSAVRHVVGQKPTSDRPYIWNDNEQGLDEHIARISADIAAGGVIVQAVQDILPCLH val_WT_idx013204 val +irinotecan N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(O)n1 MIVLFVDFDYFYAQVEEVLNPSLKGKPVVVCVFSGRFEDSGAVATANYEARKFGVKAGIPIVEAKKILPNAVYLPMRKEVYQQVSSRIMNLLREYSEKIEIASIDEAYLDISDKVRDYREAYNLGLEIKNKILEKEKITVTVGISKNKVFAKIAADMAKPNGIKVIDDEEVKRLIRELDIADVPGIGNITAEKLKKLGINKLVDTLSIEFDKLKGMIGEAKAKYLISLARDEYNEPIRWRVRKSIGRIVTMKRNSRNLEEIKPYLFRAIEESYYKLDKRIPKAIHVVAVTEDLDIVSRGRTFPHGISKETAYSESVKLLQKILEEDERKIRRIGVRFSKFIEAIGLDKFFDT val_MD_idx006509 val +l-cysteine N[C@@H](CCC(=O)O)C(=O)O MALLSQAGGSYTVVPSGVCSKAGTKAVVSGGVRNLDVLRMKEAFGSSYSRSLSTKSMLLHSVKRSKRGHQLIVAASPPTEEAVVATEPLTREDLIAYLASGCKTKDKYRIGTEHEKFGFEVNTLRPMKYDQIAELLNGIAERFEWEKVMEGDKIIGLKQGKQSISLEPGGQFELSGAPLETLHQTCAEVNSHLYQVKAVAEEMGIGFLGIGFQPKWRREDIPIMPKGRYDIMRNYMPKVGTLGLDMMLRTCTVQVNLDFSSEADMIRKFRAGLALQPIATALFANSPFTEGKPNGFLSMRSHIWTDTDKDRTGMLPFVFDDSFGFEQYVDYALDVPMYFAYRKNKYIDCTGMTFRQFLAGKLPSLPGELPSYNDWENHLTTIFPEVRLKRYLEMRGADGGPWRRLCALPAFWVGLLYDDDSLQAILDLTADWTPAEREMLRNKVPVTGLKTPFRDGLLKHVAEDVLKLAKDGLERRGYKEAGFLNAVDEVVRTGVTPAEKLLEMYNGEWGQSVDPVFEELLY val_MD_idx009244 val +nad+ CC(=O)C(=O)c1ccccc1 MELFLAGRRVLVTGAGKGIGRGTVQALHATGARVVAVSRTQADLDSLVRECPGIEPVCVDLGDWEATERALGSVGPVDLLVNNAAVALLQPFLEVTKEAFDRSFEVNLRAVIQVSQIVARGLIARGVPGAIVNVSSQCSQRAVTNHSVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTSMGQATWSDPHKAKTMLNRIPLGKFAEVEHVVNAILFLLSDRSGMTTGSTLPVEGGFWAC val_WT_idx000182 val +all-trans-retinal O=C[C@H](O)[C@H](O)CO MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAHVVAVSRTQADLDSLVSECPGVETVCVDLADWEATEQALSSVGPVDLLVNNAAVALLQPFLEVTKEAFDMSFNVNLRAVIQVSQIVARGMIARGAPGAIVNVSSQASQRALANHSVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTSMGRTNWSDPHKAKVMLDRIPLGKFAEVENVVDAILFLLSHRSNMTTGSTLPVDGGFLVT val_WT_idx000213 val +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) COC1=C[C@]23CCN(C)[C@H](Cc4ccc(OC)c(O)c42)C3=CC1=O MPETCPNTVTKRRCAVVTGGNKGIGFEICKQLSSNGIMVVLTCRDVTKGHEAVEKLKNSNHENVVFHQLDVTDPIATMSSLADFIKTHFGKLDILVNNAGVAGFSVDADRFKAMISDIGEDSEELVKIYEKPEAQELMSETYELAEECLKINYNGVKSVTEVLIPLLQLSDSPRIVNVSSSTGSLVYVSNETALEILGDGDALTEERIDMVVNMLLKDFKENLIETNGWPSFGAAYTTSKACLNAYTRVLANKIPKFQVNCVCPGLVKTEMNYGIGNYTAEEGAEHVVRIALFPDDGPSGFFYDCSELSAF val_MD_idx002735 val +5alpha-androstane-3alpha,17beta-diol C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O MTSENPLLALREKISALDEKLLALLAERRELAVEVGKAKLLSHRPVRDIDRERDLLERLITLGKAHHLDAHYITRLFQLIIEDSVLTQQALLQQHLNKINPHSARIAFLGPKGSYSHLAARQYAARHFEQFIESGCAKFADIFNQVETGQADYAVVPIENTSSGAINDVYDLLQHTSLSIVGEMTLTIDHCLLVSGTTDLSTINTVYSHPQPFQQSSKFLNRYPHWKIEYTESTSAAMEKVAQAKSPHVAALGSEAGGTLYGLQVLERIEANQRQNFTRFVVLARKAINVSDQVPAKTTLLMATGQQAGALVEALLVLRNHNLIMTRLESRPIHGNPWEEMFYLDIQANLESAEMQKALKELGEITRSMKVLGCYPSENVVPVDPT val_MD_idx002364 val +udp-glucose C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O MARVFESDSGSGCSNVLSLDLIRESLIRQEDTIVFSLIERAKFPLNSPAFEESRCLDSGSFSSLTEFFVRETEIIQAKVGRYEYPEENPFFLENIPHSVFPTHKYPSALHPKALSVNINKQIWDIYFKELLPLFVKPGDDGNYPSTAASDLACLQALSRRIHYGKFVAEVKFRDAPQDYEPAIRAQDREALMKLLTFEKVEEMVKKRVQKKAETFGQEVKFNSGYGDESKKKYKVDPLLASRIYGEWLIPLTKLVEVEYLLRRLD val_WT_idx013721 val +dimethylallyl diphosphate N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2[nH]1 MSLVVFPFKHEHPEVLLHNVRVAAAHPRVHEVLCIGYERDQTYEAVERAAPEISRATGTPVSVRLQERLGTLRPGKGDGMNTALRYFLEETQWERIHFYDADITSFGPDWITKAEEAADFGYGLVRHYFPRASTDAMITWMITRTGFALLWPHTELSWIEQPLGGALLMRREVAAMLYEDERVRRRSDWGIDTLYTFVTVQQGVSIYECYIPEGKAHRLYGGLDDLRTMLVECFAAIQSLQHEVVGQPAIHRQEHPHRVPVHIAERVGYDVEATLHRLMQHWTPRQVELLELFTTPVREGLRTCQRRPAFNFMDEMAWAATYHVLLEHFQPGDPDWEELLFKLWTTRVLNYTMTVALRGYDYAQQYLYRMLGRYRYQAALENGRGHPVPPRAALSTA val_MD_idx005352 val +urea N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSRLLSRQHLAAVRRSAPFACVSRWLHTPSFATVSPQEVSGSSPAEVQNFVQGSWTASANWNWIVDPLNGDKFIKVAEVQGTEIKSFMESLSKCPKHGLHNPLKAPERYLMYGDISAKAAHMLGQPTVLDFFAKLIQRVSPKSYQQALAEVQVSQKFLENFCGDQVRFLARSFAVPGNHLGQRSNGYRWPYGPVAIITPFNFPLEIPLLQLMGALYMGNKPVLKVDSKVSIVMEQMIRLLHDCGLPAEDMDFINSDGAVMNKLLLEANPKMTLFTGSSRVAEKLAADLKGRVKLEDAGFDWKILGPDVQEVDYVAWVCDQDAYACSGQKCSAQSVLFMHKNWSSSGLLEKMKKLSERRKLEDLTIGPVLTVTTEAMIEHMNNLLKIRGSKVLFGGEPLANHSIPKIYGAMKPTAVFVPLEEILKSGNFELVTKEIFGPFQVVTEYSEDQLELVLEACERMNAHLTAAIVSNDPLFLQDVLGRSVNGTTYAGIRARTTGAPQNHWFGPAGDPRGAGIGTPEAIKLVWSCHREIIYDVGPVPESWALPSAT val_WT_idx007259 val +atp C[C@]12CC[C@H]3[C@@H](CCC4=C(O)C(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O MDPKYQRVELNDGHFMPVLGFGTYAPPEVPRNRAVEVTKLAIEAGFRHIDSAYLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCTFFQPQMVQPALESSLKKLQLDYVDLYLLHFPMALKPGETPLPKDENGKVIFDTVDLSATWEVMEKCKDAGLAKSIGVSNFNCRQLEMILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSKDIVLVAHSALGTQRHKLWVDPNSPVLLEDPVLCALAKKHKQTPALIALRYQLQRGVVVLAKSYNEQRIRENIQVFEFQLTSEDMKVLDGLNRNYRYVVMDFLMDHPDYPFSDEY val_WT_idx005603 val +dihydrofolate O=C([O-])C(=O)c1ccccc1 MTVTTLDSLSERRGADVLLEVLRSEGVRYIFGNPGTTELPLIDALTDAPDIAYVLALQEASAVAMADGYAQGARRPGFLNLHTAGGLGHGMGNLLNAQISGTPLVVTAGQQDSRHVITDPLLFGDLTTIAAPTVKWAREVTHADQLPVLLRRAFHDSAAAPSGPVFLSLPMDVMEAMTAAPLGEISTIDHHAVAGSLDRLADHLAGIAPGRLALIAGDEVDASDASTQAVRLADLLAAPVYGSSWPAHIPFPTAHPLWMGNLPTKASGIAEILGRYDAVFALGGKSLITVLYTEGSAVPPGTQVFQLSADARDLGRTYATQLSTVGNVRASLDVLLPLLEARLAPHAETYARLRREAVAAYDARRAALEAKADAAFADPVIHPLVAAREIGRAVGSDIAIIDEAPATLGHLRTILHSTWTRQYSSIRGGVLGWGMPASVGFSLGLDRAPVVCIVGDGAAMYSPQALWTAAHEGLPVTFVVINNAEYNILKQFMKSQTHYASVRANRFIAMDLTEPRIDFLALATSMGVPSRRVERAADIAGAVEAGIRSGAPNLVEVVVSAA val_WT_idx012758 val +atp OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MSTSPSDPFHSFARTSFKSKAAKRAATHSLPPLPGPGRLPPGLETKYDVAIVGSGPIGCTFARELTEAGYNVAMFEIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMPVSVPVNTMVVDTLSPASWQASTFFVRNGANPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFEKLQRPLLVKNDAKADDAEWDRLYTKAESYFKTGTDQFAESIRHNLVLHKLQEEYKGVRDFQQIPLAATRRSPTFVEWSAAHTVFDLENRPNKDAPKERFNLFPAVACERVVRNDANSEIEGLEVRDLVGGERTLIKADVYILTAGAVHNTQLLANSGFGQLGRPDPQNPPQLLPYLGTHITEQTLVFCQTVMSTELIDSVKADMTIVGKPGEPGYSVTYRPGDASNKHPDWWNEKVKNHMMRHQEDPLPIPFEDPEPQVTTLFQSTHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPRAENVLWFSDKITDAYNLPQPTFDFRFPGGREAEDMMTDMCVMSAKIGGFLPGSYPQFMEPGLVLHLGGTHRMGFDEKADKCCVDTDSRVFGFKNLFLGGCGNIPTAYAANPTLTAMSLAIKSCEYIKKNFKPSTFTAKHHN val_WT_idx006064 val +morin C[C@@H](O)CC(=O)[O-] MLKGKVAVVTGSTSGIGLGIATALAAQGADIVLNGFGDAAEIEKVRAGLAAQHGVKVLYDGADLSKGEAVRGLVDNAVRQMGRIDILVNNAGIAHTALIEDFPTEKWDAILALNLSAVFHGTAAALPHMKKQGFGRIINIASAHGLVASANKSAYVAAKHGVVGFTKVTALETAGQGITANAICPGWVRTPLVEKQISALAEKNGVDQETAARELLSEKQPSLQFVTPEQLGGTAVFLASDAAAQITGTTVSVDGGWTAR val_MD_idx002887 val +nad+ C=C(OP(=O)(O)O)C(=O)O MSPSKMNATVGSTSEVEQKIRQELALSDEVTTIRRNAPAAVLYEDGLKENKTVISSSGALIAYSGVKTGRSPKDKRIVEEPTSKDEIWWGPVNKPCSERTWSINRERAADYLRTRDHIYIVDAFAGWDPKYRIKVRVVCARAYHALFMTNMLIRPTEEELAHFGEPDFTVWNAGQFPANLHTQDMSSKSTIEINFKAMEMIILGTEYAGEMKKGIFTVMFYLMPVHHNVLTLHSSANQGIQNGDVTLFFGLSGTGKTTLSADPHRLLIGDDEHCWSDHGVFNIEGGCYAKCINLSAEKEPEIFDAIKFGSVLENVIYDEKSHVVDYDDSSITENTRCAYPIDYIPSAKIPCLADSHPKNIILLTCDASGVLPPVSKLTPEQVMYHFISGYTSKMAGTEQGVTEPEPTFSSCFGQPFLALHPIRYATMLATKMSQHKANAYLINTGWTGSSYVSGGKRCPLKYTRAILDSIHDGSLANETYETLPIFNLQVPTKVNGVPAELLNPAKNWSQGESKYRGAVTNLANLFVQNFKIYQDRATPDVLAAGPQFE val_WT_idx004006 val +2-phospho-d-glycerate NCC[C@H](O)C(O)=N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O MTGSAATIRPAKAADAVAWAQLRLGLWPDADDPLETLVAALAEDAGAVFLACAAGGQAIGFAEVRLRHDYVNGTDSSPVGFLEGWYVQPQWQGRGVGRALLAAVRAWTRDAGCRELASDSRVEDVQAHAAHRACGFEETERVVYFRMPLEPSA val_WT_idx008450 val +7-cyano-7-carbaguanine Oc1ccccc1O MRFEDYPAEPFRIKSVETVKMIDKAAREEVIKKAGYNTFLINSEDVYIDLLTDSGTNAMSDKQWGGLMQGDEAYAGSRNFFHLEETVKEIFGFKHIVPTHQGRGAENILSQIAIKPGQYVPGNMYFTTTRYHQERNGGIFKDIIRDEAHDATLNVPFKGDIDLNKLQKLIDEVGAENIAYVCLAVTVNLAGGQPVSMKNMKAVRELTKKHGIKVFYDATRCVENAYFIKEQEEGYQDKTIKEIVHEMFSYADGCTMSGKKDCLVNIGGFLCMNDEDLFLAAKEIVVVYEGMPSYGGLAGRDMEAMAIGLRESLQYEYIRHRILQVRYLGEKLKEAGVPILEPVGGHAVFLDARRFCPHIPQEEFPAQALAAAIYVECGVRTMERGIISAGRDVKTGENHKPKLETVRVTIPRRVYTYKHMDVVAEGIIKLYKHKEDIKPLEFVYEPKQLRFFTARFGIKK val_WT_idx012889 val +n(omega)-(l-arginino)succinate OC1OC[C@H](O)[C@H](O)[C@H]1O MLTTGKKEFWFVVGSQHLYGEETLAEVRAHAQAMTDALNESAVLPYPLVLQDLAVNADKITSIMKEVNYRDEVAGVITWMHTFSPAKMWIRGTKLLQKPLLHLATQFNESIPWPTIDMDFMNLNQSAHGDREYGFINARLKKQNKVVVGYWERPEVQQQIAEWMDVAVAYNESFNIKVARFGDNMRNVAVTEGDKIEAQIQFGWTVDYFGIGDLVQYVNAVTDEEINRLFAEYADLYEFDYGTYSREDWEKSVKVQASYEIAIKRFLDDGGYNAFTTNFEDLYGMKQLPGLAVQRLMAQGYGFAGEGDWKTAALDRLLKVMSRNQSTGFMEDITYELAAGQESILQSHMLEVDPSLASNKPKIIVSPLGIGDREDPARLVFDGKAGDGVVVSMADFGTHYKLLINEVSAFEPTVPAPNLPVARVLWEVKPNFQDGVKAWLENGGGHHTVVSLFLTTDQMITYAKLVDLEYVVIK val_MD_idx008800 val +d-tryptophan OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O YLPAQQIDVQSSLLSDPSKVAGKTYDYIIAGGGLTGLTVAAKLTENPKIKVLVIEKGFYESNDGAIIEDPNAYGQIFGTTVDQNYLTVPLINNRTNNIKAGKGLGGSTLINGDSWTRPDKVQIDSWEKVFGMEGWNWDNMFEYMKKAEAARTPTAAQLAAGHSFNATCHGTNGTVQSGARDNGQPWSPIMKALMNTVSALGVPVQQDFLCGHPRGVSMIMNNLDENQVRVDAARAWLLPNYQRSNLEILTGQMVGKVLFKQTASGPQAVGVNFGTNKAVNFDVFAKHEVLLAAGSAISPLILEYSGIGLKSVLDQANVTQLLDLPVGINMQDQTTTTVSSRASSAGAGQGQAVFFANFTETFGDYAPQARDLLNTKLDQWAEETVARGGFHNVTALKVQYENYRNWLLDEDVAFAELFMDTEGIINFDLWDLIPFTRGSVHILSSDPYLWQFANDPKFFLNEFDLLGQAAASKLARDLTSQGAMKEYFAGETLPGYNLVQNATLSQWSDYVLQNFRPNWHAVSSCSMMSRELGGVVDATAKVYGTQGLRVIDGSIPPTQVSSHVMTIFYGMALKVADAILDDYAKSA val_MD_idx003396 val +biopterin N[C@@H](CS)C(=O)O MLKIFNTLTRQKEEFKPIHAGEVGMYVCGITVYDLCHIGHGRTFVAFDVVARYLRFLGYKLKYVRNITDIDDKIIKRANENGESFVALVDRMIAEMHKDFDALNILRPDMEPRATHHIAEIIELTEQLIAKGHAYVADNGDVMFDVPTDPTYGVLSRQDLDQLQAGARVDVVDDKRNPMDFVLWKMSKEGEPSWPSPWGAGRPGWHIECSAMNCKQLGNHFDIHGGGSDLMFPHHENEIAQSTCAHDGQYVNYWMHSGMVMVDREKMSKSLGNFFTVRDVLKYYDAETVRYFLMSGHYRSQLNYSEENLKQARAALERLYTALRGTDKTVAPAGGEAFEARFIEAMDDDFNTPEAYSVLFDMAREVNRLKVEDMAAANAMASHLRKLSAVLGLLEQEPEAFLQSGAQADDSEVAEIEALIQQRLDARKAKDWAAADAARDRLNEMGIVLEDGPQGTTWRRK val_WT_idx004528 val +nadph CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MNTDRRALLKLTAGLLLSPLARGQAPFPEPPVLKSREGLLQVRLKVAPTPVTVAGREARLWTYGGSFPGPTLRVRPGDTVRLELENLLPESTNLHWHGLPISPKVDDPFLEIPPRETWSYVFTVPQDLAGTFWYHPHLHGRVAPQLFAGLAGALVVESPVDGIPELREAEEHLLVLKDLELASGRPAAHTPMDWINGKEGNLLLVNGASRPTLRAGKATLRLRLLNASNARYFLLKLEAHPLYLIASDGGFLEEPYEVPELLLAPGERAEVLVRFQKEGAFRLLALPYDRGVHMMGGMEHMGHGGMAMGTSQRPQTLLTLVAPPRPKPLPLPKALAKLPALSPNQARVTRRITFTEDMMAGRFFINGKTFDHRRVDFRGRVGDLEVWELENQGDMDHPFHLHTHPFQVLSVNGKAFPYRALKDVVNLKAKEVVRLLVPLRNLPGKTVFHCHIVEHEDRGMMGILEVS val_WT_idx001074 val +d-tryptophan OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O YLPAQQIDVQSSLLSDPSKVAGKTYDYIIAGGGLTGLTVAAKLTENPKIKVLVIEKGFYESNDGAIIEDPNAYGQIFGTTVDQNYLTVPLINNRTNNIKAGKGLGGSTLINGDSWTRPDKVQIDSWEKVFGMEGWNWDNMFEYMKKAEAARTPTAAQLAAGHSFNATCHGTNGTVQSGARDNGQPWSPIMKALMNTVSALGVPVQQDFLCGHPRGVSMIMNNLDENQVRVDAARAWLLPNYQRSNLEILTGQMVGKVLFKQTASGPQAVGVNFGTNKAVNFDVFAKHEVLLAAGSAISPLILEYSGIGLKSVLDQANVTQLLDLPVGINMQDQTTTTVSSRASSAGAGQGQAVFFANFTETFGDYAPQARDLLNTKLDQWAEETVARGGFHNVTALKVQYENYRNWLLDEDVAFAELVMDTEGKINFDLWDLIPFTRGSVHILSSDPYLWQFANDPKFFLNEFDLLGQAAASKLARDLTSQGAMKEYFAGETLPGYNLVQNATLSQWSDYVLQNFRPNWHAVSSCSMMSRELGGVVDATAKVYGTQGLRVIDGSIPPTQVSSHVMTIFYGMALKVADAILDDYAKSA val_MD_idx003402 val +heptanoyl-coa N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAPPSVLMVGTGEYTTGFVGGGASGSDKKVGVVGLSLFDLRRRGKVGDLSMVGVSGKKFPGIRDHLHRNISQVYNNLDTSFASFPADDQTDPDAYKTAIDALPKGSAITIFTPDSTHYPIALYAIERGIHVLITKPATQRLGDHLALVEAARKHGVFVFVEHHKRFDPAYSDARAKAKTLGDFNYFYSYMSQPKSQLETFKAWAGRDSDISYYLNSHHIDVCESMVPEYKPVRVTATASQGTAAALGCVPETEDTITLLVEWRRRDNPAKIATGVYTASWTAPQNAGVHSNQYFHYMAANGEIRVNQAKRGYEVTGDEQGLIHFNPFYMRYAPDEEGNFSGQTGYGYISFEKFIDAVTAVNEGRVTLDQLDARPLPTLRNTIATTAILDAGRKSLDERRPVEIVSEGDKWELK val_WT_idx005001 val +n-acetyl-l-methionine N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MMSLEVIEVRSPSNLKVIGTVKRMSKDEVRGEIEEAYKGFEIISRMPLYKRTAILRKISEILEREQERLARLLAMEAGKPISDSRVEVLRASRLFRQAAEEVGIVLEGKNYRVDAYEYPPGNENRIVLSTREPIGVVTAILPFNFPINSFAHKVAPALAVGNSVVVKPSINTPLAAVEMKKILVEAGLPDSAVRVVTGYSSEIGDEIITHPLVGLITLTGSTQTGLKIASKAISLGKRIIMELGGSDPIIILEDANIERASSIAVRARFEYAGQNCNAGKRIIVRQEVYDKFVKAFNEKAKALKVGEPLDETTDVGPVINKESVENLNSVLEDAKVKGGRVEILNRGPESGSFFPLTMVTNPSLDMLVLKSEVFGPIVPIVSVKSDEEAIRIANSTEYGLQSAIFTNDVNRALKLSRELKFGAVIINDSTRLRWDSLPFGGFKKTGIGREGVRETMLEMTENKLIAITLL val_WT_idx007232 val +13-cis-retinal N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPISEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDEYALFEATHGTAPDIAGQDKANPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTKDFESLMDGAKLLKCSEFGDAIIENM val_MD_idx000233 val +nadph O=C(O)c1ccc(O)c(O)c1 MKTQVAIIGAGPSGLLLGQLLHKAGIDNVILERQTPDYVLGRIRAGVLEQGMVDLLREAGVDRRMARDGLVHEGVEIAFAGQRRRIDLKRLSGGKTVTVYGQTEVTRDLMEAREACGATTVYQAAEVRLHDLQGERPYVTFERDGERLRLDCDYIAGCDGFHGISRQSIPAERLKVFERVYPFGWLGLLADTPPVSHELIYANHPRGFALCSQRSATRSRYYVQVPLSEKVEDWSDERFWTELKARLPSEVAEKLVTGPSLEKSIAPLRSFVVEPMQHGRLFLAGDAAHIVPPTGAKGLNLAASDVSTLYRLLLKAYREGRGELLERYSAICLRRIWKAERFSWWMTSVLHRFPDTDAFSQRIQQTELEYYLGSEAGLATIAENFVGLPYEEIE val_MD_idx003659 val +malonyl-coa N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MGSVEGERTTVGWAARDPSGTLSPYTFNLRNTGPDDVYIKVHYCGICHSDLHQIKNDLGMSNYPMVPGHEVVGEVIEVGSNVTKFKVGEVVGAGLIVGSCRNCRACKSDIEQYCAKKIWNCNDVYTDGKPTQGGFAETMVVNQNFVVKIPEGMSPEQVAPLLCAGVTVYSPLSHFGLKESGLRGGILGLGGVGHMGVKIAKAMGHNVTVISSSEKKKQEALEHLGADDYVVSSDETQMQKIADSLDYIIDTVPVGHPLEPYLSLLKVDGKLILMGVINTPLQFVSPMVMLGRKTITGSFIGSIKETEEMLGFWKEKGLSSMIEVVKMDYINKAFERLEKNDVRYRFVVDVAGSKLDQ val_WT_idx005008 val +d-galactose C=C(C)CCOP(=O)(O)O MSLVVLKLGGSVVTDKDEPETVDEAGLAAAADAVAPLAESRRVVVVHGGGSFGHHHAAEHGVSSESGSHDARGVRAIHDAMKRLNDAVLDALEERGVAALPVHPLSAGAREADGSLSLPLAATETMLDEGFVPVLHGDVISHAGKGATIVSGDDLVVSLASGLGADRVGLCSTVPGVLDADGDVIPEITAFADAADALGGSDSTDVTGGMAAKVRKLLALGAPAHVFGPEGLSAFVAGESPGTVIRGE val_WT_idx009995 val +5-phospho-alpha-d-ribose 1-diphosphate C[C@H](N)C(=O)O MERKTVLVIADLGGCPPHMFYKSAAEKYNLVSFIPRPFAITASHAALIEKYSVAVIKDKDYFKSLADFEHPDSIYWAHEDHNKPEEEVVEQIVKVAEMFGADAITTNNELFIAPMAKACERLGLRGAGVQAAENARDKNKMRDAFNKAGVKSIKNKRVTTLEDFRAALEEIGTPLILKPTYLASSIGVTLITDTETAEDEFNRVNDYLKSINVPKAVTFEAPFIAEEFLQGEYGDWYQTEGYSDYISIEGIMADGEYFPIAIHDKTPQIGFTETSHITPSILDEEAKKKIVEAAKKANEGLGLQNCATHTEIKLMKNREPGLIESAARFAGWNMIPNIKKVFGLDMAQLLLDVLCFGKDADLPDGLLDQEPYYVADCHLYPQHFKQNGQIPETAEDLVIEAIDIPDGLLKGDTEIVSFSAAAPGTSVDLTLFEAFNSIAAFELKGSNSQDVAESIRQIQQHAKLTAKYVLPV val_WT_idx014101 val +phosphate N=c1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)c2[nH]1 MTDDKKKGKFIVFEGLDRSGKSTQSKLLVEYLKNNNVEVKHLYFPNRETGIGQIISKYLKMENSMSNETIHLLFSANRWEHMNEIKSLLLKGIWVVCDRYAYSGVAYSSGALNLNKTWCMNPDQGLIKPDVVFYLNVPPNYAQNRSDYGEEIFEKVETQKKIYETYKHFAHEDYWINIDATRKIEDIHNDIVKEVTKIKVEPEEFNFLWS val_MD_idx006394 val +methanol CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEESEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGEFIQVGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPEYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTGAPKVGTTEIWSIINPGRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEEGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDRHK val_MD_idx000382 val +nad+ [Mg+2] MLRSIPRRVPRRLPIFTTTATAGGPSRLAQRAFTCGYLRMSPSSLPPVQPPVSSTLPSDSYQLLSTADKAGDAEDALYEQQIKDVEAWWNSPRFEGIKRPYSAADVVSKRGSLQQTYPSSLMARKLFNLLNERAAENKPVHTMGAIDPVQMTQQAPNQEVLYVSGWACSSVLTTTNEVSPDFGDYPYNTVPNQVQRLFKAQQLHDRKHWDARRKMTPEQRKSTPYIDYMRPIIADGDTGHGGLTAVLKLAKLFAENGAAAVHFEDQMHGGKKCGHLAGKVLVPIGEHINRLVATRFQWDMMGVENLVIARTDSESGKLLSSAIDVRDHEFILGVTEESEPLAETLQAMEREGAAPSEIDAFELDWVKRHKLVTFDEAVDAHLEAEGAPQAARDAYKKRVKENPDLSITRRRELANDYTKTPVVWSCDIPRTREGFYHYRAGFPAATKRAKEFGPYADLLWVETGDPNVEKAAKLAGEVRAALPGKKLVYNLSPSFNWMGQGFDEASLKSFIWDLAQHGFVLQLISLAGLHSGATITAELSRAFKDEGMLAYVRLIQAREKELGVDVLTHQKWSGAPYMDGIVGAIQSGSSSSKSMGEGNTEKGF val_WT_idx004062 val +l-valine O=C(O)C(=O)CO MAKPVSIEVYNPNGKYRVVSTKPMPGTRWINLLVDQGCRVEICHLKKTILSVEDIIDLIGDKCDGVIGQLTEDWGETLFSALSKAGGKAFSNMAVGYNNVDVEAANKYGIAVGNTPGVLTETTAELAASLSLAAARRIVEADEFMRGGLYEGWLPHLFVGNLLKGQTVGVIGAGRIGSAYARMMVEGFKMNLIYFDLYQSTRLEKFVTAYGQFLKANGEQPVTWKRASSMEEVLREADLISLHPVLDKTTYHLVNKERLAMMKKEAILVNCSRGPVIDEAALVEHLKENPMFRVGLDVFEEEPFMKPGLADTKNAIVVPHIASASKWTREGMATLAALNVLGRVKGYPIWHDPNRVDPFLNENASPPNASPSIVNSKALGLPVSKL val_WT_idx005501 val +p-nitrobenzaldehyde COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDPHK val_WT_idx001019 val +nad+ N=c1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O3)c2[nH]1 MGASRLYTLVLVLQPQRVLLGMKKRGFGAGRWNGFGGKVQEGETIEDGARRELQEESGLTVDALHKVGQIVFEFVGEPELMDVHVFCTDSIQGTPVESDEMRPCWFQLDQIPFKDMWPDDSYWFPLLLQKKKFHGYFKFQGQDTILDYTLREVDTV val_WT_idx003884 val +5beta-androstan-17beta-ol-3-one CN[C@@H]1[C@H](O)[C@H](NC)[C@H]2O[C@@]3(O)C(=O)C[C@@H](C)O[C@H]3O[C@@H]2[C@H]1O MSNAVPAEISVQLSLALNAIERHLESTLLAVHLYGSALDGGLKPYSDIDLLVTVAARLDETVRQALVVDLLEISASPGQSEALRALEVTIVVHGDVVPWRYPARRELQFGEWQRKDILAGIFEPATTDVDLAILLTKVRQHSLALAGSAAEDFFNPVPEGDLFKALSDTLKLWNSQPDWEGDERNVVLTLSRIWYSAATGKIAPKDIVANWAMERLPDQHKPVLLEARQAYLGQGEDCLASRADQLAAFVHFVKHEATKLLSAMPVMSNNSFKPTPLRGAA val_WT_idx010110 val +d-glucosamine 1-phosphate CC(=O)C(=O)[O-] MNELPGTSDTPLLDQIHGPKDLKRLSREQLPALTEELRGEIVRVCSRGGLHLASSLGAVDIITALHYVLDSPRDRILFDVGHQAYAHKILTGRRDQMADIKKEGGISGFTKVSESEHDAITVGHASTSLANALGMALARDAQGKDFHVAAVIGDGSLTGGMALAALNTIGDMGRKMLIVLNDNEMSISENVGAMNKFMRGLQVQKWFQEGEGAGKKAVEAVSKPLADFMSRAKNSTRHFFDPASVNPFAAMGVRYVGPVDGHNVQELVWLLERLVDLDGPTILHIVTTKGKGLSYAEADPIYWHGPAKFDPATGEYVPSSAYSWSAAFGEAVTEWAKTDPRTFVVTPAMREGSGLVEFSRVHPHRYLDVGIAEEVAVTTAAGMALQGMRPVVAIASTFLQRAYDQVLHDVAIEHLNVTFCIDRAGIVGADGATHNGVFDLSFLRSIPGVRIGLPKDAAELRGMLKYAQTHDGPFAIRYPRGNTAQVPAGTWPDLKWGEWERLKGGDDVVILAGGKALDYALKAAEDLPGVGVVNARFVKPLDEEMLREVGGRARALITVEDNTVVGGFGGAVLEALNSMNLHPTVRVLGIPDEFQEHATAESVHARAGIDAPAIRTVLAELGVDVPIEV val_MD_idx004976 val +1-nonanol CC(C)=CCOP(=O)(O)O MIILKLGGSVITRKDSEEPAIDRDNLERIASEIGNASPSSLMIVHGAGSFGHPFAGEYRIGSEIENEEDLRRRRFGFALTQNWVKKLNSHVCDALLAEGIPAVSMQPSAFIRAHAGRISHADISLIRSYLEEGMVPVVYGDVVLDSDRRLKFSVISGDQLINHFSLRLMPERVILGTDVDGVYTRNPKKHPDARLLDVIGSLDDLESLDGTLNTDVTGGMVGKIRELLLLAEKGVESEIINAAVPGNIERALLGEEVRGTRITGKH val_WT_idx009986 val +maleate N=C(O)CC[C@H](N)C(O)=NCC(=O)O MASSASTTNHHAKMSLLNRRFVVVGLIVLLIFAVFSEAEASYGAYKVKVINEFPHDPEAYTQGLLYAENDTLFESTGLYGRSSVRKVALQNGKVETVHEMQASDFGEGLTLLGESLFQLTWLQDTGFIYDRYNFSKFKKFTHHMQDGWGLATDGKVIFGSDGTSTLYKIDPKTMKVIRKQVVKSQGHEVRYLNELEYVKDEVWSNVYGTDCIARISPKDGTVIGWILLQSLREDLKSRGYKYFEVLNGIAWDRDGDRIFVTGKLWPKIFEIKLLPLPPSAPLIGEINNLCTPKLNHSILEI val_WT_idx008559 val +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MMEQVCDVFDIYAICACCKVESKNEGKKNEVFNNYTFRGLGNKGVLPYKCNSLDMKYFRAVTTYVNESKYEKLKYKRCKYLNKETVDNVNDMPNSKKLQNVVVMGRTNWESIPKKFKPLSNRINVILSRTLKKEDFDEDVYIINKVEDLIVLLGKLNYYKCFIIGGSVVYQEFLEKKLIKKIYFTRINSTYECDVFFPEINENEYQIISVSDVYTSNNTTLDFIIYKKTNNKMLNEQNCIKGEEKNNDMPLKNDDKDTCHMKKLTEFYKNVDKYKINYENDDDDEEEDDFVYFNFNKEKEEKNKNSIHPNDFQIYNSLKYKYHPEYQYLNIIYDIMMNGNKQSDRTGVGVLSKFGYIMKFDLSQYFPLLTTKKLFLRGIIEELLWFIRGETNGNTLLNKNVRIWEANGTREFLDNRKLFHREVNDLGPIYGFQWRHFGAEYTNMYDNYENKGVDQLKNIINLIKNDPTSRRILLCAWNVKDLDQMALPPCHILCQFYVFDGKLSCIMYQRSCDLGLGVPFNIASYSIFTHMIAQVCNLQPAQFIHVLGNAHVYNNHIDSLKIQLNRIPYPFPTLKLNPDIKNIEDFTISDFTIQNYVHHEKISMDMAA val_MD_idx004665 val +nadph NCCS(=O)(=O)O MSERLSITPLGPYIGAQISGADLTRPLSDNQFEQLYHAVLRHQVVFLRDQAITPQQQRALAQRFGELHIHPVYPHAEGVDEIIVLDTHNDNPPDNDNWHTEVTFIETPPAGAILAAKELPSTGGDTLWTSGIAAYEALSVPFRQLLSGLRAEHDFRKSFPEYKYRKTEEEHQRWREAVAKNPPLLHPVVRTHPVSGKQALFVNEGFTTRIVDVSEKESEALLSFLFAHITKPEFQVRWRWQPNDIAIWDNRVTQHYANADYLPQRRIMHRATILGDKPFYRAG val_MD_idx003615 val +3-bromopyruvate [Ca+2] MRIRRQAGTGARASMARAIGVMTTALAVLVGAVGGVAGAEVSTAQDNPYERGPDPTEDSIEAIRGPFSVATERVSSFASGFGGGTIYYPRETDEGTFGAVAVAPGFTASQGSMSWYGERVASQGFIVFTIDTNTRLDQPGQRGRQLLAALDYLVERSDRKVRERLDPARLAVMGHSMGGGGSLEATVMRPSLKASIPLTPWNLDKTWGQVQVPTFIIGAELDTIAPVSTHAKPFYESLPSSLPKAYMELDGATHFAPNIPNTTIAKYVISWLKRFVDEDTRYSQFLCPNPTDRAIEEYRSTCPY val_MD_idx001699 val +ump O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1 MKSRYLLFFLPLIVAKYTSAATMQPFHSPEESVNSQFYLPPPPGNDDPAFRYDKEAYFKGYAIKGSPRWKQAAEDADHSVENIARIFSPVVGAKINPKDTPETWNMLQNLLKMGGYYATASAKKYYMRTRPFVLFNHSTCRPEDENTLRKDGSYPSGHTAYSTLLALVLSQARPERAQELARRGWEFGQSRVICGAHWQSDVDAGRYVGAVEFARLQTIPAFQKSLAKVREELNDKNNLLSKEERPELNY val_MD_idx006800 val +3-phospho-d-glycerate COc1cccc(CO)c1 MTIPDEVDIIICGGGSSGCVPAGRLANLDPSLSVLLIEAGEDNLNNPWVYRPGIYPRNMKLDSKTASFYYSRPSEHLDGRRAIVPCANILGGGSSINFMMYTRASASDYDDFQAEGWKTKDLVPLMRKHETYQRACNNRELHGFDGPIKVSFGNYTYPIMRDFLRAAESQDIPITDDLQDLKTGHGAEHWLKWINRDTGRRSDAAHAYVHSTRAKQSNLHLKCNTKVDKVIIENGRAVGVATVPSKPLDGHDPPRKIFRARKQIIISSGTLSSPLILQRSGIGDPEKLRAAGIRPLMNLPGVGRNFQDHYLTFSVFRAKPDVESFDDFVRGDPEVQKKVFDEWNLKGTGPLATNGIDAGVKIRPTEKELEEMKKWPTPEFVDGWETYFKNKPDKPVMHYSVIAGWFGDHMLMPPGKFFTMFHFLEYPFSRGFTHVKSADPYGNPDFDAGFMNDKRDMAAMVWGYIKSRETARRMSSYAGEVTAMHPHFAYDSPARAFDLDLETTKAYAGPNHITAGIQHGSWSHPLEKGNPSLETHLNSHRQDTRNELQYSNEDIKHIEKWVQRHVETTWHSLGTCSMAPREGNSLTKHGGVVDERLNVHGVEGLKVCDLSICPDNVGCNTFSTALLIGEKCAMLVAEDLGYSGAALEMKVPTYHAPGEFTGLARL val_WT_idx006159 val +2-oxo-delta3-4,5,5-trimethylcyclopentenylacetyl-coa CC(O)=N[C@@H](CCC(=O)O)C(=O)O MTSKGPEEEHPSVTLFRQYLRIRTVQPKPDYGAAVAFFEETARQLGLGCQKVEVAPGYVVTVLTWPGTNPTLSSILLNSHTDVVPVFKEHWSHDPFEAFKDSEGYIYARGAQDMKCVSIQYLEAVRRLKVEGHRFPRTIHMTFVPDEEVGGHQGMELFVQRPEFHALRAGFALDEGIANPTDAFTVFYSERSPWWVRVTSTGRPGHASRFMEDTAAEKLHKVVNSILAFREKEWQRLQSNPHLKEGSVTSVNLTKLEGGVAYNVIPATMSASFDFRVAPDVDFKAFEEQLQSWCQAAGEGVTLEFAQKWMHPQVTPTDDSNPWWAAFSRVCKDMNLTLEPEIMPAATDNRYIRAVGVPALGFSPMNRTPVLLHDHDERLHEAVFLRGVDIYTRLLPALASVPALPSDS val_WT_idx011638 val +malonyl-coa [C-]#N.[K+] MASVSRRLLRRETIPCFSHTVRKLFSTVGSPSFAQRLRDLPKDFPSTNAKRDASLLIGKTPLVFLNKVTEGCEAYVAAKQEHFQPTCSIKDRPAIAMIADAEKKKLIIPGKTTLIEPTSGNMGISLAFMAAMKGYRIIMTMPSYTSLERRVTMRSFGAELVLTDPAKGMGGTVKKAYDLLDSTPDAFMCQQFANPANTQIHFDTTGPEIWEDTLGNVDIFVMGIGSGGTVSGVGRYLKSKNPNVKIYGVEPAESNILNGGKPGPHAITGNGVGFKPEILDMDVMESVLEVSSEDAIKMARELALKEGLMVGISSGANTVAAIRLAKMPENKGKLIVTIHASFGERYLSSVLFDELRKEAEEMKPVSVD val_WT_idx013332 val +(e)-4-hydroxyphenylacetaldoxime C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12 MLKVISSLLFYMTASLMAVASPLAHSGESRGEYPTVSEIPVGEVRLYQIDDGVWSHIATHTFDGVVYPSNGLIVRDGDELLLIDTAWGTKNTVALLAEIEKQIGLPVTRSVSTHFHDDRVGGVDALRAAGVATYASPSTRRLAEAEGNEVPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSANVLYGGCAVLELSRTSAGNVADADLAEWPGSVERIQQHYPEAEVVIPGHGLPGGLDLLQHTANVVKAHTNRSVAE val_WT_idx011803 val +l-leucine Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MLDKIVIANRGEIALRILRACKRLGIKTVAVHSSADRDLKHVLLADETVCIGPAPSVKSYLNIPAIISAAEITGAVAIHPGYGFLSENANFAEQVERSGFIFIGPKAETIRLMGDKVSAIAAMKKAGVPCVPGSDGPLGDDMDKNRAIAKRIGYPVIIKASGGGGGRGMRVVRGDAELAQSISMTRAEAKAAFSNDMVYMEKYLENPRHVEIQVLADGQGNAIYLAERDCSMQRRHQKVVEEAPAPGITPELRRYIGERCAKACVDIGYRGAGTFEFLFENGEFYFIEMNTRIQVEHPVTEMITGVDLIKEQLRIAAGQPLSIKQEEVHVRGHAVECRINAEDPNTFLPSPGKITRFHAPGGFGVRWESHIYAGYTVPPYYDSMIGKLICYGENRDVAIARMKNALQELIIDGIKTNVDLQIRIMNDENFQHGGTNIHYLEKKLGLQEK val_MD_idx009298 val +acryloyl-coa C=CC1=C(C)C(/C=c2\[nH]/c(=C\c3[nH]c(/C=C4\N=C(O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)=NC1=O MSENFAVATPVRVGIVGTGYAAQRRAEVFRGDRRSQLVSFWGNSEANTAKFADTFGVRPQQSWQALINDPEIDLVLIATINQLHGAIAEAALQAGKHVVLEYPLALTYAMGKKLQQLAREKGKLLHVEHIELLGGVHQAIRQNLGKIGEVFYARYSTIMGQNPAPQRWTYHHQQFGFPLVAALSRISAFTDLFGTVQQVDAQCRFWDQPNPEYFRACLATAYLQFNNGLKAEVIYGKGEVFHQNERIFTLHGDRGTLIFVGETGRLIQGQTETEITVGSRRGLFRQDTEAVLDYLTTGKPLYVDLEASLYALEVADLCAQACGYKVEN val_MD_idx004176 val +s-adenosyl-l-methionine CC([O-])=N[C@@H]1[C@@H](O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)[C@@H](OS(=O)(=O)O)[C@@H](CO)O[C@H]1O MKMLNKLAGYLLPIMVLLNVAPCLGQVVASNETLYQVVKEVKPGGLVQIADGTYKDVQLIVSNSGKSGLPITIKALNPGKVFFTGDAKVELRGEHLILEGIWFKDGNRAIQAWKSHGPGLVAIYGSYNRITACVFDCFDEANSAYITTSLTEDGKVPQHCRIDHCSFTDKITFDQVINLNNTARAIKDGSVGGPAMYHRVDHCFFSNPQKPGNAGGGIRIGYYRNDIGRCLVDSNLFMRQDSEAEIITSKSQENVYYGNTYLNCQGTMNFRHGDHQVAINNFYIGNDQRFGYGGMFVWGSRHVIACNYFELSETIKSRGNAALYLNPGAMASEHALAFDMLIANNAFINVNGYAIHFNPLDERRKEYCAANRLKFETPHQLMLKGNLFFKDKPYVYPFFKDDYFIAGKNSWTGNVALGVEKGIPVNISANRSAYKPVKIKDIQPIEGIALDLNALISKGITGKPLSWDEVRPYWLKEMPGTYALTARLSADRAAKFKAVIKRNKEH val_WT_idx013085 val +hydroxypyruvate O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1 MDRPVRVLFVCLGNICRSPMAEGIFRKLLKERGLEDRFEVDSAGTGAWHVGEPMDPRARRVLEEEGAYFPHVARRLTREDVLAYDHILVMDRENLEEVLRRFPEARGKVRLVLEELGGGEVQDPYYGDLEDFREVYWTLEAALQAFLDRHGSPSPAAEGRA val_WT_idx010807 val +nadh O=[N+]([O-])c1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1 MATNLFFNAHHSPVGAFASFTLGFPGKSGGLDLELARPPRQNVFIGVESPHEPGLYHILPFAETAGEDESKRYDIENPDPNPQKPNILIPFAKERIEREFRVATDTWKAGDLTLTIYSPVKAVPDPETASEEELKLALVPAVIVEMTIDNTNGTRTRRAFFGFEGTDPYTSMRRIDDTCPQLRGVGQGRILGIASKDEGVRSALHFSMEDILTATLEENWTFGLGKVGALIADVPAGEKKTYQFAVCFYRGGCVTAGMDASYFYTRFFHNIEEVGLYALEQAEVLKEQAFRSNELIEKEWLSDDQKFMMAHAIRSYYGNTQLLEHEGKPIWVVNEGEYRMMNTFDLTVDQLFFELKMNPWTVKNVLDFYVERYSYEDRVRFPGDETEYPGGISFTHDMGVANTFSRPHYSSYELYGISGCFSHMTHAQLVNWVLCAAVYIEQTKDWAWRDRRLTILEQCLESMVRRDHPDPEKRNGVMGLDSTRTMGGAEITTYDSLDVSLGQARNNLYLAGKCWAAYVALEKLFRDVGKEELAALAREQAEKCAATIVSHVTEDGYIPAVMGEGNDSKIIPAIEGLVFPYFTNCHEALREDGRFGDYIRALRQHLQYVLREGICLFPDGGWKISSTSNNSWLSKIYLCQFIARRILGWEWDEQGKRADAAHVAWLTHPTLSIWSWSDQIIAGEISGSKYYPRGVTSILWLEEGE val_MD_idx001819 val +carnosine CC=O MSDEIVTNKSVTYVNNTTPVTITSSELDLRSCYQDDEVVIEVHAAALNPIDFITHQLCNSYIFGKYPKTYSRDYSGVIIKAGKDVDNRWKVGDKVNGMYSHIYGERGTLTHYLILNPAKDVPITHMVEVPKDENDPYDDFVYAAAWPLTFGTAFSTLYDFKKDWTSDSKVLVIGASTSVSYAFVHIAKNYFNIGTVVGICSKNSIERNKKLGYDYLVPYDEGSIVENVKKLKQSVLENDKFDMIFDSVGNHDFFPVIDQFLKPKAKNSFYVTIAGNNKADYKNISWRDFVSLSSILKAINPFKKYNWRFGHPYPPNNFIEVGNEMIKKGTYKPPIDSVYEFDQYKEAIDRLMSNRAKGKVVVKMK val_WT_idx004772 val +nadh CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS MLDYFFNPRGIAVIGASNDPKKLGYEVFKNLKEYQGGKVYPVNVREEEVQGVKAYKSVKEIPGEVDLAIIVVPKKFVKQTLIECGEKGVKGVVIITAGFGETGEEGKREEKELVEIAHKYGMRIIGPNCVGIMNTHANLNATFITVAKKGNVAFISQSGALGAGIVYKTIKEDIGFSKFISVGNMADLDFADLMEYLADTQEDKAIALYIEGIKDGRRFIEVAKKVTKKKPVIALKAGKSESGSRAAASHTGSLAGSWKIYEAAFKQSGVLVANTIDEMLSMARAFTQPLPKGNRVAIMTNAGGPGVLTADEIDKRGLKLANLEEKTIEELRSFLPPMAAVKNPVDMIASARGEDYYRTAKLLLQDPNVDILIAICVVPTFAGMTPTEHAEGIIRAVKEVNNGKPVLALFMAGYVSEKAKELLEKNGIPTYERPEDVAAAAYALVQQAKNVGGGVNG val_WT_idx004583 val +n(omega)-(l-arginino)succinate OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MEQQKEITKGGFTLPGEAGFEKLTLELANRWGADVIRDSDGTELSDDILNAGYGIYSTICLIRDHNAWAKANIDKLQQTFLVTSPVVANSETLTIDLMEGFFKEQFLVNDSEEALEYWQVYDRTTETLLQKESWSYHPQNQTVVLTGICPWHKYTVSFMAYRIWEEISMYNHTTNNWNKEHLMQIDPIHKETQEYLLTWMDDWCKKHEQTTVVRFTSMFYNFVWMWGSNEKNRYLFSDWASYDFTVSPHALKLFEEEYGYVLTAEDFIHQGKFHVTHMPADKHKLDWMEFINNFVVDFGKKLIDIVHNYGKLAYVFYDDSWVGVEPYHKNFEKFGFDGLIKCVFSGFEVRLCAGVKVNTHELRLHPYLFPVGLGGAPTFMEGGNPTLDAKNYWISVRRALLREPIDRIGLGGYLHLVEDFPDFTDYIEKIANEFRRIKELHNAGKPMALKPRIAVLHSWGSLRSWTLSGHFHETYMHDLIHINESLSGLPFDVKFINFEDINQGALEEVDVVINAGIMGSAWTGGQAWEDQEIIERLTRFVYEGKAFIGVNEPSALTGYDTLYRMAHVLGVDMDLGDRVSHGRYSFTEEPVEELEFAECGPKAKRNIYLTDGLAKVLKEENGIPVMTSYEFGRGRGIYLASYEHSIKNARTLLNIILYAAGESFHQEGITNNVYTECAYYEKDKILVMINNSNTLQESSVTIKGRTYTKDIPAFDTVILPLE val_WT_idx008703 val +nadp+ CC(=O)Oc1ccc([N+](=O)[O-])cc1 MAIAAGIMRDYALYSGELQEKIELLVYLPSNFSPLHKYSLLIAQDGKDYFMYGKVKRVIETLMEEGTIDRTIVVGIPYRNVNDRYEKYHPAGQKHEAYIRFLAHELVPFLDHELPTYQMGKGRALIGDSLGGTISLLAGLLYPHTFGNIAMQSPYIDDSVLARIRAFRDPSLLSIYHSVGTEETAVKTTDGHVRDFITPNRVARDLFMEKQFAYTYHEFAGGHAWTYWQPDLPRAVSAILSL val_WT_idx010354 val +nad+ Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1 MSTGEAIPRVAVVVFILNGNSILLGRRRSSIGNSTFALPGGHLEFGESFEECAAREVMEETGLKIEKMKLLTVTNNVFKEAPTPSHYVSVSIRAVLVDPSQEPKNMEPEKCEGWDWYDWENLPKPLFWPLEKLFGSGFNPFTHGGGD val_WT_idx003879 val +coniferyl alcohol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MFVRVKLNKPVKWYRFYSTLDSHSLKLQSGSKFVKIKPVNNLRSSSSADFVSPPNSKLQSLIWQNPLQNVYITKKPWTPSTREAMVEFITHLHESYPEVNVIVQPDVAEEISQDFKSPLENDPNRPHILYTGPEQDIVNRTDLLVTLGGDGTILHGVSMFGNTQVPPVLAFALGTLGFLSPFDFKEHKKVFQEVISSRAKCLHRTRLECHLKKKDSNSSIVTHAMNDIFLHRGNSPHLTNLDIFIDGEFLTRTTADGVALATPTGSTAYSLSAGGSIVSPLVPAILMTPICPRSLSFRPLILPHSSHIRIKIGSKLNQKPVNSVVKLSVDGIPQQDLDVGDEIYVINEVGTIYIDGTQLPTTRKTENDFNNSKKPKRSGIYCVAKTENDWIRGINELLGFNSSFRLTKRQTDND val_WT_idx009830 val +h2o2 O=C(O)CCC(=O)C(=O)O MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGAHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL val_MD_idx003051 val +shikimate O[C@@H](CS)[C@@H](O)CS MYARPLRSLYLYTLRAHQPRRGFATPIHRVVFTTNENGVALSPEEQRKQLLAAYNEDWEAKQITYDELKPKTLSPSPDTVIVDVREPEELQQGFIPTAHNLPLTHVLAGAFALDEATFEQKFGWKKPSKDQELIIYCKKGKRSGIATDWAKKGGYTNITEYRGSWLDWATREGLKSPEKSQ val_WT_idx010228 val +succinate semialdehyde C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12 MELPNIMHPVAKLSTALAAALMLSGCMPGEIRPTIGQQMETGDQRFGDLVFRQLAPNVWQHTSYLDMPGFGAVASNGLIVRDGGRVLVVDTAWTDDQTAQILNWIKQEINLPVALAVVTHAHQDKMGGMNALHAAGIATYANALSNQLAPQEGLVAAQHSLTFAANGWVEPATAPNFGPLKVFYPGPGHTSDNITVGIDGTDIAFGGCLIKDSKAKSLGNLGDADTEHYAASARAFGAAFPKASMIVMSHSAPDSRAAITHTARMADKLR val_WT_idx012091 val +epitestosterone CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O MMLSATQPLSEKLPAHGCRHVAIIMDGNGRWAKKQGKIRAFGHKAGAKSVRRAVSFAANNGIEALTLYAFSSENWNRPAQEVSALMELFVWALDSEVKSLHRHNVRLRIIGDTSRFNSRLQERIRKSEALTAGNTGLTLNIAANYGGRWDIVQGVRQLAEKVQQGNLQPDQIDEEMLNQHVCMHELAPVDLVIRTGGEHRISNFLLWQIAYAELYFTAVLWPDFDEQDFEGALNAFANRERRFGGTEPGDETA val_MD_idx001227 val +nitrocefin N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2 MIVSFMVAMDENRVIGKDNNLPWRLPSELQYVKKTTMGHPLIMGRKNYEAIGRPLPGRRNIIVTRNEGYHVEGCEVAHSVEEVFELCKNEEEIFIFGGAQIYDLFLPYVDKLYITKIHHAFEGDTFFPEMDMTNWKEVFVEKGLTDEKNPYTYYYHVYEKQQ val_WT_idx007743 val +s-adenosyl-l-methionine CO MKAAVVEQFKEPLKIKEVEKPTISYGEVLVRIKACGVCHTDLHAAHGDWPVKPKLPLIPGHEGVGIVEEVGPGVTHLKVGDRVGIPWLYSACGHCDYCLSGQETLCEHQKNAGYSVDGGYAEYCRAAADYVVKIPDNLSFEEAAPIFCAGVTTYKALKVTGAKPGEWVAIYGIGGLGHVAVQYAKAMGLNVVAVDIGDEKLELAKELGADLVVNPLKEDAAKFMKEKVGGVHAAVVTAVSKPAFQSAYNSIRRGGACVLVGLPPEEMPIPIFDTVLNGIKIIGSIVGTRKDLQEALQFAAEGKVKTIIEVQPLEKINEVFDRMLKGQINGRVVLTLEDK val_WT_idx004808 val +l-malate OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O MKLSSACAIALLAAQAAGASIKHRINGFTLTEHSDPAKRELLQKYVTWDDKSLFINGERIMIFSGEFHPFRLPVKELQLDIFQKVKALGFNCVSFYVDWALVEGKPGEYRADGIFDLEPFFDAASEAGIYLLARPGPYINAESSGGGFPGWLQRVNGTLRSSDKAYLDATDNYVSHVAATIAKYQITNGGPIILYQPENEYTSGCCGVEFPDPVYMQYVEDQARNAGVVIPLINNDASASGNNAPGTGKGAVDIYGHDSYPLGFDCANPTVWPSGDLPTNFRTLHLEQSPTTPYAIVEFQGGSADPWGGPGFAACSELLNNEFERVFYKNDFSFQIAIMNLYMIFGGTNWGNLGYPNGYTSYDYGSAVTESRNITREKYSELKLLGNFAKVSPGYLTASPGNLTTSGYADTTDLTVTPLLGNSTGSFFVVRHSDYSSEESTSYKLRLPTSAGSVTIPQLGGTLTLNGRDSKIHVTDYNVSGTNIIYSTAEVFTWKKFADGKVLVLYGGAGEHHELAISTKSNVTVIEGSESGISSKQTSSSVVVGWDVSTTRRIIQVGDLKILLLDRNSAYNYWVPQLATDGTSPGFSTPEKVASSIIVKAGYLVRTAYLKGSGLYLTADFNATTSVEVIGVPSTAKNLFINGDKTSHTVDKNGIWSATVDYNAPDISLPSLKDLDWKYVDTLPEIQSSYDDSLWPAADLKQTKNTLRSLTTPTSLYSSDYGFHTGYLLYRGHFTATGNESTFAIDTQGGSAFGSSVWLNGTYLGSWTGLYANSDYNATYNLPQLQAGKTYVITVVIDNMGLEENWTVGEDLMKTPRGILNFLLAGRPSSAISWKLTGNLGGEDYEDKVRGPLNEGGLYAERQGFHQPEPPSQNWKSSSPLEGLSEAGIGFYSASFDLDLPKGWDVPLFLNIGNSTTPSPYRVQVYVNGYQYAKYISNIGPQTSFPVPEGILNYRGTNWLAVTLWALDSAGGKLESLELSYTTPVLTALGEVESVDQPKYKKRKGAY val_MD_idx001807 val +cephalothin N[C@@H](CCC(=O)O)C(=O)O MNALAATNRNFKLAARLLGLDSKLEKSLLIPFREIKVECTIPKDDGTLASFVGFRVQHDNARGPMKGGIRYHPEVDPDEVNALAQLMTWKTAVAKIPYGGAKGGIGCDPSKLSISELERLTRVFTQKIHDLIGIHTDVPAPDMGTGPQTMAWILDEYSKFHGYSPAVVTGKPIDLGGSLGRDAATGRGVMFGTEALLNEHGKTISGQRFVIQGFGNVGSWAAKLISEKGGKIVAVSDITGAIKNKDGIDIPALLKHTKEHRGVKGFDGADPIDPNSILVEDCDILVPAALGGVINRENANEIKAKFIIEAANHPTDPDADEILSKKGVVILPDIYANSGGVTVSYFEWVQNIQGFMWEEEKVNDELKTYMTRSFKDLKEMCKTHSCDLRMGAFTLGVNRVAQATILRGWGA val_WT_idx007513 val +l-arabinose Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O MKIGIIGAMEEEVTLLRDKIENRQTISLGGCEIYTGQLNGTEVALLKSGIGKVAAALGATLLLEHCKPDVIINTGSAGGLAPTLKVGDIVVSDEARYHDADVTAFGYEYGQLPGCPAGFKADDKLIAAAEACIAELNLNAVRGLIVSGDAFINGSVGLAKIRHNFPQAIAVEMEATAIAHVCHNFNVPFVVVAAISDVADQQSHLSFDEFLAVAAKQSSLMVESLVQKLAHG val_MD_idx001848 val +nadph CC(=O)Cc1ccccc1 MNGQHPRSVVTAPDATTGTTSYDVVVVGAGIAGLYAIHRFRSQGLTVRAFEAASGVGGVWYWNRYPGARCDVESIDYSYSFSPELEQEWNWSEKYATQPEILAYLEHVADRFDLRRDIRFDTRVTSAVLDEEGLRWTVRTDRGDEVSARFLVVAAGPLSNANTPAFDGLDRFTGDIVHTARWPHDGVDFTGKRVGVIGTGSSGIQSIPIIAEQAEQLFVFQRSANYSIPAGNVPLDDATRAEQKANYAERRRLSRESGGGSPHRPHPKSALEVSEEERRAVYEERWKLGGVLFSKAFPDQLTDPAANDTARAFWEEKIRAVVDDPAVAELLTPKDHAIGAKRIVTDSGYYETYNRDNVELVDLRSTPIVGMDETGIVTTGAHYDLDMIVLATGFDAMTGSLDKLEIVGRGGRTLKETWAAGPRTYLGLGIDGFPNFFNLTGPGSPSVLANMVLHSELHVDWVADAIAYLDARGAAGIEGTPEAVADWVEECRNRAEASLYNSANSWYLGANIPGRPRVFMPFLGGFGVYREIITEVAESGYKGFAILEG val_MD_idx003682 val +nad+ O=C(O)C(=O)COP(=O)(O)O MAKVSLEKDKIKFLLVEGVHQKALESLRAAGYTNIEFHKGALDDEQLKESIRDAHFIGLRSRTHLTEDVINAAEKLVAIGCFCIGTNQVDLDAAAKRGIPVFNAPFSNTRSVAELVIGELLLLLRGVPEANAKAHRGVWNKLAAGSFEARGKKLGIIGYGHIGTQLGILAESLGMYVYFYDIENKLPLGNATQVQHLSDLLNMSDVVSLHVPENPSTKNMMGAKEISLMKPGSLLINASAGTVVDIPALCDALASKHLAGAAIDVFPTEPATNSDPFTSPLCEFDNVLLTPHIGGSTQEAQENIGLEVAGKLIKYSDNGSTLSAVNFPEVSLPLHGGRRLMHIHENRPGVLTALNKIFAEQGVNIAAQYLQTSAQMGYVVIDIEADEDVAEKALQAMKAIPGTIRARLLY val_MD_idx000339 val +h2o2 N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MNPLEFHRDNFPGNGKIEVIPPVPVNRETLSLAYTPGVAEPSKAIANGADPDEYTVIPNTVAVVTDGSAILGLGDIGPVAGMPVMEGKAVLFKALAGVDAFPILINTKDVDEIVRTVELISPGFGGINLEDISAPRCFEIEERLRERLDIPVFHDDQHGTAVVTLAGLINALKLVGKKFSEIKVAISGAGAAGIAIAKILHSVGVKEIVTVDRKGIIHEGGEDLNPYKREVAEYNVHGIEGGLKEAMEGADVFIGVSAGGIVTPDMVRAMADDAIVFAMANPIPEIMPEEAKRAGARIVATGRSDFPNQVNNVLGFPGIFRGALDVKAEDITPSMKLAAAEAIASVVSDDELGEDYIIPSPLHPDVFPKEARAVAEVAMKEGVAGRKVSGEWVEEHTRRLREFYSAFIEPLNEKRKTFSGRGSSP val_MD_idx003006 val +2'-(4-methylumbelliferyl)-alpha-d-n-acetylneuraminic acid CC[C@H](C)[C@H](N)C(=O)O MAMNVSTTIGLLNATSFASSSSINTVKILFVTLFISIVSTIVKLQKSAANKEGSKKLPLPPGPTPWPLIGNIPEMIRYRPTFRWIHQLMKDMNTDICLIRFGRTNFVPISCPVLAREILKKNDAIFSNRPKTLSAKSMSGGYLTTIVVPYNDQWKKMRKILTSEIISPARHKWLHDKRAEEADNLVFYIHNQFKANKNVNLRTATRHYGGNVIRKMVFSKRYFGKGMPDGGPGPEEIEHIDAVFTALKYLYGFCISDFLPFLLGLDLDGQEKFVLDANKTIRDYQNPLIDERIQQWKSGERKEMEDLLDVFITLKDSDGNPLLTPDEIKNQIAEIMIATVDNPSNAIEWAMGEMLNQPEILKKATEELDRVVGKDRLVQESDIPNLDYVKACAREAFRLHPVAHFNVPHVAMEDTVIGDYFIPKGSWAVLSRYGLGRNPKTWSDPLKYDPERHMNEGEVVLTEHELRFVTFSTGRRGCVASLLGSCMTTMLLARMLQCFTWTPPANVSKIDLAETLDELTPATPISAFAKPRLAPHLYPTSP val_WT_idx006871 val +glyceraldehyde NC1(C(=O)O)CC1 MDSFPVINMEKLEGQERAATMKLINDACENWGFFELVNHSIPVELMDEVERLTKEHYKKCMEQRFKELMASKVEGAVVDANDMDWESTFFIRHLPVSNLSEIPDLTDEHRKVMKEFAEKLEKLAEQVLDLLCENLGLEKGYLKMAFAGTTTGLPTFGTKVSNYPPCPRPELFKGLRAHTDAGGLILLFQDDRVAGLQLLKDGEWVDVPPMNHSIVINLGDQVEVITNGKYKSVMHRVVAQTDGNRMSLASFYNPGSDAVIFPAPALVEKEAEEKKEVYPKFVFEDYMNLYAGLKFQAKEPRFEVMKMKAVETANLSPITT val_WT_idx001433 val +ammonium sulfate O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MTTNYIFVTGGVVSSLGKGIAAASLAAILEARGLNVTIMKLDPYINVDPGTMSPIQHGEVFVTEDGAETDLDLGHYERFIRTKMSRRNNFTTGRIYSDVLRKERRGDYLGATVQVIPHITNAIKERVLEGGEGHDVVLVEIGGTVGDIESLPFLEAIRQMAVEIGREHTLFMHLTLVPYMAASGEVKTKPTQHSVKELLSIGIQPDILICRSDRAVPANERAKIALFCNVPEKAVISLKDVDSIYKIPGLLKSQGLDDYICKRFSLNCPEANLSEWEQVIFEEANPVSEVTIGMVGAYIELPDAYKSVIEALKHGGLKNRVSVNIKLIDSQDVETRGVEILKGLDAILVPGGFGYRGVEGMITTARFARENNIPYLGICLGMQVALIDYARHVANMENANSTEFVPDCKYPVVALITEWRDENGNVEVRSEKSDLGGTMRLGAQQCQLVDDSLVRQLYNAPTIVERHRHRYEVNNMLLKQIEDAGLRVAGRSGDDQLVEIIEVPNHPWFVACQFHPEFTSTPRDGHPLFAGFVKAASEFQKRQAK val_MD_idx002476 val +2-phospho-d-glycerate Nc1ccccc1O MTLDLDAYFARIGWTGNPRPTLEVLRSLHRAHLIGIPFENLEPVLGSAPSLALDDLEAKLVHGGRGGYCYEHNTLFSAVLRQIGFSVTPLTARVVLGAAPGDIRPRTHMLMRVDVAGEPHPYLADVGFGAVGALLEPIELVEDAELSDAPRRHRLVHAPHHGPLPLWELQAGQGGSWEPQYDFTLDPYEKPDYEVINWFIATHPRSPFRQAVYAQRTRIGSHLALSGLDLVETADDGTIRERRLEDGDEALRVLTDDFGIRLPEGVRLPE val_WT_idx008382 val +nitrite N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKVAVLPGDGIGPEVTEAALKVLRALDEAEGLGLAYEVFPFGGAAIDAFGEPFPEPTRKGVEEAEAVLLGSVGGPKWDGLPRKIRPETGLLSLRKSQDLFANLRPAKVFPGLERLSPLKEEIARGVDVLIVRENTGGIYFGEPRGMSEAEAWNTERYSKPEVERVARVAFEAARKRRKHVTSVDKANVLEVGEFWRKTVEEVGRGYPDVALEHQYVDAMAMHLVRSPARFDVVVTGNIFGDILSDLASVLPGSLGLLPSASLGRGTPVFEPVHGSAPDIAGKGIANPTAAILSAAMMLEHAFGLVELARKVEDAVAKALLETPTPDLGGSAGTEEFTATVLRHLA val_MD_idx003191 val +nadp+ NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1N=CO MAPGQLALFSVSDKTGLVEFARNLTALGLNLVASGGTAKALRDAGLAVRDVSELTGFPEMLGGRVKTLHPAVHAGILARNIPEDNADMARLDFNLIRVVACNLYPFVKTVASPGVTVEEAVEQIAIGGVTLLRAAAKNHARVTVVCEPEDYVVVSTEMQSSESKDTSLETRRQLALKAFTHTAQYDEAISDYFRKQYSKGVSQMPLRYGMNPHQTPAQLYTLQPKLPITVLNGAPGFINLCDALNAWQLVKELKEALGIPAAASFKHVSPAGAAVGIPLSEDEAKVCMVYDLYKTLTPISAAYARARGADRMSSFGDFVALSDVCDVPTAKIISREVSDGIIAPGYEEEALTILSKKKNGNYCVLQMDQSYKPDENEVRTLFGLHLSQKRNNGVVDKSLFSNVVTKNKDLPESALRDLIVATIAVKYTQSNSVCYAKNGQVIGIGAGQQSRIHCTRLAGDKANYWWLRHHPQVLSMKFKTGVKRAEISNAIDQYVTGTIGEDEDLIKWKALFEEVPELLTEAEKKEWVEKLTEVSISSDAFFPFRDNVDRAKRSGVAYIAAPSGSAADKVVIEACDELGIILAHTNLRLFHH val_MD_idx001939 val +fumigaclavine b O=C(C=Cc1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O MTTTTTILETCHIPPPPAANDLSIPLSFFDIKWLHYHPVRRLLFAHHPSSKSQFLHTIVPHLKQSLSLALTHYLPVAGNLLYPSNTEKFPQLRYAAGDSVPVTIAESNSDFESLTGNHTRDADQFYDLLPPIPPIEEESDWKLINIFAVQITLFPGEGICIGFSNHHCLGDARSIVGFISAWGEINGIGGYEGFLSNHSDSLSLPIFDRSFINDPNKIDAIFWKVLRNIPLKTASFPLPTNRVRSTFLLRRSDIEKLKTATKSPASSFVAAAAFVWSCMVKSGDKSDENAPELFIIPADARGRVDPPIPENYFGNCIVSSVAQVERGKLAAEDGFAVAAEAIGGEIEGKLKNRDEILRGAENWMSDIFKCFGMSVLGVSGSPKFDLLKADFGWGKARKLEVLSIDGENHSMSLCSSSDFNGGLEVGLSLPRERMAAFEEVFRASIMAASGPARRSPALVEPL val_MD_idx005019 val +cefamandole N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MGNQQVVSITGAGSGIGLELVRSFKLAGYCVSALVRNEEQEALLCNEFKDALEIVVGDVRDHATNEKLIKQTIDRFGHLDCFIANAGIWDYMLNIEEPWEKISSSFDEIFDINVKSYFSGISAALPELKKTNGSVVMTASVSSHAVGGGGSCYIASKHAVLGMVKALAYELAPEIRVNAVSPGGTVTSLCGPASAGFDKMHMKDMPGIDDMIKGLTPLGFAAKPEDVVAPYLLLASRKQGKFITGTVISIDGGMALGRK val_WT_idx007362 val +2,3-diaminopropanoate OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O MMISEIRQELTDHIIPFWNKLRDDENGGFYGYLSYGLGLDKKADKGVILHSRILWFYSNAYTTLGGDELLDNAKHAYEFIKNNCIDYEYGGVYWMMDFEGKPADTMKHTYNIAFAIYALSSYYRASGDKEALALAYRPFEDIEKNTLYEYGYREAFDRQWRLVDNEALSENGLKADKTMNAILHLIEAYTELYKADGNEKVADRLKFQLGQMRDIVYTPDTNALKVFFDTAFNLVGDIHSYGHDIEATWLMDRACDVLGDEDLKKQFAEMDLKISHNIQDIALEDGALNNERDKNEIDKTRVWWVQAEAVVGFINAYQHSGDEKFLESAKSVWENIKEYIIDKREGGEWYSEVTFDHTPHDYKETVGPWKCPYHNGRMCMEVITRGVDI val_MD_idx008632 val +acetaldehyde O=P(O)(O)O[C@@H]1[C@@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H](O)[C@@H](O)[C@H]1OP(=O)(O)O MEMILEEKDASDWIYRGEGGANLVLAYAGSSPLFVGKVIRIQKARRNDKAIKNANGVVSVLTSDEQHLWRENNELISSPNKEVLEQRYVKNVIIPLLGPKHVDAGVRVSVSKEFLECVDKKVTKQRPLWRVNAANVDTSHDSALILNDHSLFSQGISSGGDCISVEIKPKCGFLPTSRFIGKENMLKTSVSRFKMHQLLKLEYNEISEESEYDPLDLFSGSKESVLEAIKALYSTPQNNFRVFLNGSLILGGSGESTGRTSPEIGYAFEDALKGFIQSEDGHRTECFLQLVSDAVYGSGVLDRLLEIQKLDKLDIEGAIHSYYDLINQPCPICKEGKPLEAELSLHALPLDESLKIVKEYLIAATAKDCSIMISFQSRNAWDSEPSGDYVSLKPTNQTFDYKVHFIDLSLKPLKRMESYYKLDKKIISFYNRKQKAENTAEQIGNSKPSHS val_WT_idx009567 val +n(omega)-(l-arginino)succinate OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O MKTQIINGVSLPNIPWQDKPADCKDVIWRYDANPIIPRDQLPTSNSIFNSAVVPYESEKGKFAGVFRVDDKCRNMELHAGFSKDGIHWDINPDRIVFEQAEKSTEEVNQWGYGYDPRVCFIEDRFWVTWCNAYGWKPTIGVAYTFDFKTFYQCENAFLPFNRNGVLFPRKINGKYVMFSRPSDSGHTPFGDMFISQSPDMKYWGEHRHVMGPLRAWESKKIGAGPIPIETSEGWLCFYHGVLESCNGFVYSFSACILDKDEPWKVKYRCAEYLLSPQKIYECVGDVQNVTFPCATLVDADTGRIAIYYGCADTCVSMAFTTVDDVVDYVKSHSSV val_WT_idx008746 val +nadh CCCCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MLRSCAARLRTLGALCLPPVGRRLPGSEPRPELRSFSSEEVILKDCSVPNPSWNKDLRLLFDQFMKKCEDGSWKRLPSYKRTPTEWIQDFKTHFLDPKLMKEEQMSQAQLFTRSFDDGLGFEYVMFYNDIEKRMVCLFQGGPYLEGPPGFIHGGAIATMIEATVGMCAMMAGGIVMTANLNINYKRPIPLCSVVMINSQLDKVEGRKFFVSCNVQSVDEKTLYSEATSLFIKLNPAKSLT val_MD_idx001701 val +nadh Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MASSSVPPATVSAATAGPGPGFGFASKTKKKHFVQQKVKVFRAADPLVGVFLWGVAHSINELSQVPPPVMLLPDDFKASSKIKVNNHLFHRENLPSHFKFKEYCPQVFRNLRDRFGIDDQDYLVSLTRNPPSESEGSDGRFLISYDRTLVIKEVSSEDIADMHSNLSNYHQYIVKCHGNTLLPQFLGMYRVSVDNEDSYMLVMRNMFSHRLPVHRKYDLKGSLVSREASDKEKVKELPTLKDMDFLNKNQKVYIGEEEKKIFLEKLKRDVEFLVQLKIMDYSLLLGIHDIIRGSEPEEEAPVREDESEVDGDCSLTGPPALVGSYGTSPEGIGGYIHSHRPLGPGEFESFIDVYAIRSAEGAPQKEVYFMGLIDILTQYDAKKKAAHAAKTVKHGAGAEISTVHPEQYAKRFLDFITNIFA val_WT_idx009555 val +l-malate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)C=O)[C@@H](O)[C@H]1O MGRVYYGGVERTYLYRGRILNLALEGRYEIVEHKPAVAVIALREGRMLFVRQMRPAVGLAPLEIPAGLIEPGEDPLEAARRELAEETGLSGDLTYLFSYFVSPGFTDQKTHVFLAENLKEVEAHPDEDEAIEVVWMRPEEALERHQRGEVEFSATGLVGVLYYHAFLRGR val_MD_idx001975 val +cellotetraose O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 MRFTLIEAVALTAVSLASADELAYSPPYYPSPWANGQGDWAQAYQRAVDIVSQMTLDEKVNLTTGTGWELELCVGQTGGVPRLGVPGMCLQDSPLGVRDSDYNSAFPAGMNVAATWDKNLAYLRGKAMGQEFSDKGADIQLGPAAGPLGRSPDGGRNWEGFSPDPALSGVLFAETIKGIQDAGVVATAKHYIAYEQEHFRQAPEAQGFGFNISESGSANLDDKTMHELYLWPFADAIRAGAGAVMCSYNQINNSYGCQNSYTLNKLLKAELGFQGFVMSDWAAHHAGVSGALAGLDMSMPGDVDYDSGTSYWGTNLTISVLNGTVPQWRVDDMAVRIMAAYYKVGRDRLWTPPNFSSWTRDEYGYKYYYVSEGPYEKVNQYVNVQRNHSELIRRIGADSTVLLKNDGALPLTGKERLVALIGEDAGSNPYGANGCSDRGCDNGTLAMGWGSGTANFPYLVTPEQAISNEVLKHKNGVFTATDNWAIDQIEALAKTASVSLVFVNADSGEGYINVDGNLGDRRNLTLWRNGDNVIKAAASNCNNTIVVIHSVGPVLVNEWYDNPNVTAILWGGLPGQESGNSLADVLYGRVNPGAKSPFTWGKTREAYQDYLVTEPNNGNGAPQEDFVEGVFIDYRGFDKRNETPIYEFGYGLSYTTFNYSNLEVQVLSAPAYEPASGETEAAPTFGEVGNASDYLYPSGLQRITKFIYPWLNGTDLEASSGDASYGQDSSDYLPEGATDGSAQPILPAGGGPGGNPRLYDELIRVSVTIKNTGKVAGDEVPQLYVSLGGPNEPKIVLRQFERITLQPSEETKWSTTLTRRDLANWNVEKQDWEITSYPKMVFVGSSSRKLPLRASLPTVH val_WT_idx011140 val +l-lysine C[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(O)nc(=N)[nH]c43)[C@H](O)[C@@H]2O)[C@@H](O)CC1=O MSDLPRISVAAPRLDGNERDYVLECMDTTWISSVGRFIVEFEKAFADYCGVKHAIACNNGTTALHLALVAMGIGPGDEVIVPSLTYIASANSVTYCGATPVLVDNDPRTFNLDAAKLEALITPRTKAIMPVHLYGQICDMDPILEVARRHNLLVIEDAAEAVGATYRGKKSGSLGDCATFSFFGNKIITTGEGGMITTNDDDLAAKMRLLRGQGMDPNRRYWFPIVGFNYRMTNIQAAIGLAQLERVDEHLAARERVVGWYEQKLARLGNRVTKPHVALTGRHVFWMYTVRLGEGLSTTRDQVIKDLDALGIESRPVFHPMHIMPPYAHLATDDLKIAEACGVDGLNLPTHAGLTEADIDRVIAALDQVLV val_WT_idx009306 val +beta-cyclodextrin CCCCCCC=O MATFVELSTKAKMPIVGLGTWKSPLGKVKEAVKVAIDAGYRHIDCAYVYQNEHEVGEAIQEKIQEKAVKREDLFIVSKLWPTFFERPLVRKAFEKTLKDLKLSYLDVYLIHWPQGFKSGDDLFPKDDKGNAIGGKATFLDAWEAMEELVDEGLVKALGVSNFSHFQIEKLLNKPGLKYKPVTNQVECHPYLTQEKLIQYCHSKGITVTAYSPLGSPDRPWAKPEDPSLLEDPKIKEIAAKHKKTAAQVLIRFHIQRNVIVIPKSVTPARIVENIQVFDFKLSDEEMATILSFNRNWRACNVLQSSHLEDYPFNAEY val_WT_idx005160 val +p-nitrobenzaldehyde CCc1cccc2cc(C(O)CNC(C)(C)C)oc12 MELLNGTGLWSMAIFTVIFILLVDLMHRRHRWTSRYPPGPVPWPVLGNLLQVDLSNMPYSLYKLQHRYGDVFSLQKGWKPMVIVNRLKAVQEVLVTHGEDTADRPPVPIFKCLGVKPRSQGVILASYGPEWREQRRFSVSTLRTFGMGKKSLEEWVTKEAGHLCDAFTAQAGQSINPKAMLNKALCNVIASLIFARRFEYEDPYLIRMVKLVEESLTEVSGFIPEVLNTFPALLRIPGLADKVFQGQKTFMALLDNLLAENRTTWDPAQPPRNLTDAFLAEVEKAKGNPESSFNDENLRMVVVDLFTAGMVTTATTLTWALLLMILYPDVQRRVQQEIDEVIGQVRCPEMTDQAHMPYTNAVIHEVQRFGDIAPLNLPRFTSCDIEVQDFVIPKGTTLIINLSSVLKDETVWEKPHRFHPEHFLDAQGNFVKHEAFMPFSAGRRACLGEPLARMELFLFFTCLLQRFSFSVPVGQPRPSTHGFFAFPVAPLPYQLCAVVREQGL val_WT_idx001362 val +dimboa CCCCCCCCCO MATFVELSTKAKMPIVGLGTWKSPLGKVKEAVKVAIDAGYRHIDCAYVYQNEHEVGEAIQEKIQEKAVKREDLFIVSKLWPTFFERPLVRKAFEKTLKDLKLSYLDVYLIHWPQGFKSGDDLFPKDDKGNAIGGKATFLDAWEAMEELVDEGLVKALGVSNFSHFQIEKLLNKPGLKYKPVTNQVECHPYLTQEKLIQYCHSKGITVTAYSPLGSPDRPWAKPEDPSLLEDPKIKEIAAKHKKTAAQVLIRFHIQRNVIVIPKSVTPARIVENIQVFDFKLSDEEMATILSFNRNWRACNVLQSSHLEDYPFNAEY val_WT_idx005163 val +nadp+ C[C@@H](O)[C@H](N)C(=O)O MPMDFQPTSSHSNWVVQKFGGTSVGKFPVQIVDDIVKHYSKPDGPNNNVAVVCSARSSYTKAEGTTSRLLKCCDLASQESEFQDIIEVIRQDHIDNADRFILNPALQAKLVDDTNKELELVKKYLNASKVLGEVSSRTVDLVMSCGEKLSCLFMTALCNDRGCKAKYVDLSHIVPSDFSASALDNSFYTFLVQALKEKLAPFVSAKERIVPVFTGFFGLVPTGLLNGVGRGYTDLCAALIAVAVNADELQVWKEVDGIFTADPRKVPEARLLDSVTPEAASELTYYGSEVIHPFTMEQVIRAKIPIRIKNVQNPLGNGTIIYPDNVAKKGESTPPHPPENLSSSFYEKRKRGATAITTKNDIFVINIHSNKKTLSHGFLAQIFTILDKYKLVVDLISTSEVHVSMALPIPDADSLKSLRQAEEKLRILGSVDITKKLSIVSLVGKHMKQYIGIAGTMFTTLAEEGINIEMISQGANEINISCVINESDSIKALQCIHAKLLSERTNTSNQFEHAIDERLEQLKRLGI val_MD_idx001496 val +atp C/C=C1/CN2[C@H]3C[C@@H]1C(C=O)[C@@H]2Cc1c3[nH]c2cc(OC)ccc12 MAPQMEKVSEELILPSSPTPQSLKCYKISHLDQLLLTCHIPFILFYPNPLDSNLDPAQTSQHLKQSLSKVLTHFYPLAGRINVNSSVDCNDSGVPFVEARVQAQLSQAIQNVVELEKLDQYLPSAAYPGGKIEVNEDVPLAVKISFFECGGTAIGVNLSHKIADVLSLATFLNAWTATCRGETEIVLPNFDLAARHFPPVDNTPSPELVPDENVVMKRFVFDKEKIGALRAQASSASEEKNFSRVQLVVAYIWKHVIDVTRAKYGAKNKFVVVQAVNLRSRMNPPLPHYAMGAIATLLFAAVDAEWDKDFPDLIGPLRTSLEKTEDDHNHELLKGMTCLYELEPQELLSFTSWCRLGFYDLDFGWGKPLSACTTTFPKRNAALLMDTRSGDGVEAWLPMAEDEMAMLPVELLSLVDSDFSK val_MD_idx005009 val +diboa CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MTTSESPDAYTESFGAHTIVKPAGPPRVGQPSWNPQRASSMPVNRYRPFAEEVEPIRLRNRTWPDRVIDRAPLWCAVDLRDGNQALIDPMSPARKRRMFDLLVRMGYKEIEVGFPSASQTDFDFVREIIEQGAIPDDVTIQVLTQCRPELIERTFQACSGAPRAIVHFYNSTSILQRRVVFRANRAEVQAIATDGARKCVEQAAKYPGTQWRFEYSPESYTGTELEYAKQVCDAVGEVIAPTPERPIIFNLPATVEMTTPNVYADSIEWMSRNLANRESVILSLHPHNDRGTAVAAAELGFAAGADRIEGCLFGNGERTGAVCLVTLGLNLFSRGVDPQIDFSNIDEIRRTVEYCNQLPVHERHPYGGDLVYTAFSGSHQDAINKGLDAMKLDADAADCDVDDMLWQVPYLPIDPRDVGRTYEAVIRVNSQSGKGGVAYIMKTDHGLSLPRRLQIEFSQVIQKIAEGTAGEGGEVSPKEMWDAFAEEYLAPVRPLERIRQHVDAADDDGGTTSITATVKINGVETEISGSGNGPLAAFVHALADVGFDVAVLDYYEHAMSAGDDAQAAAYVEASVTIASPAQPGEAGRHASDPVTIASPAQPGEAGRHASDPVTSKTVWGVGIAPSITTASLRAVVSAVNRAAR val_MD_idx005168 val +nadp+ N=c1nc(O)c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]5[C@@H](O)[C@H](n6cnc7c(O)nc(=N)[nH]c76)O[C@@H]5COP(=O)(O)O[C@H]4[C@H]3O)c2[nH]1 MLKRIPVTQLRLGMFVQSLCGSWLDHPFWKRGGFLLDSQADLQRLRESAVKEVWIDASKGLDLPEEAAVSAAAVLPVTMPAGPSPARVALEEEIRHAALLCSRAKAAVVSMFRDARMGQAIDTAHASDLVDEISASVLRHPNALLSLVRLKTSDEYTYMHSVAVCALMIALARQLELPDPLVREAGLAGLLHDIGKMAVPDPILNKPGKLTDPEFGLVRRHPQNGARMLLDCRQVSALVVDVCLHHHERIDGTGYPFGLAQEQISLLARMGAVCDVYDAITSDRPYKKGWNAAEAIRRMAEWNGHFDPQVFRAFVKAVGIYPVGALVRLESGRLGVVLEQHGRSLLTPRVKVFFSARSKVPIPQQVVDLGRAGQTDRIVGFEPAEAWNFRNLDEMWTGLAKSTGSYFDAGTGNP val_WT_idx010901 val +syringaldazine Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MNEVSVIKEGWLHKRGEYIKTWRPRYFLLKSDGSFIGYKERPEAPDQTLPPLNNFSVAECQLMKTERPRPNTFVIRCLQWTTVIERTFHVDSPDEREEWMRAIQMVANSLKQRAPGEDPMDYKCGSPSDSSTTEEMEVAVSKARAKVTMNDFDYLKLLGKGTFGKVILVREKATGRYYAMKILRKEVIIAKDEVAHTVTESRVLQNTRHPFLTALKYAFQTHDRLCFVMEYANGGELFFHLSRERVFTEERARFYGAEIVSALEYLHSRDVVYRDIKLENLMLDKDGHIKITDFGLCKEGISDGATMKTFCGTPEYLAPEVLEDNDYGRAVDWWGLGVVMYEMMCGRLPFYNQDHERLFELILMEEIRFPRTLSPEAKSLLAGLLKKDPKQRLGGGPSDAKEVMEHRFFLSINWQDVVQKKLLPPFKPQVTSEVDTRYFDDEFTAQSITITPPDRYDSLGLLELDQRTHFPQFSYSASIRE val_WT_idx002708 val +o2 CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MKKRIQFFMVSMMLAPMFNAQVKDFVIEPPIKNNLHIYKTFGVFGGKEYSANSVYLVTKKGVVLFDVPWEKAQYQSLMDTIKKRHNLPVIAVFATHSHDDRAGDLSFFNNKGIKTYATSKTNEFLKKDGKATSTEIIKTGKPYRIGGEEFTVDFLGEGHTADNVVVWFPKYNVLDGGCLVKSNSATDLGYIKEANVEQWPITIDKLKAKYSKATLIIPGHDDWKGGGHVEHTLELLNKK val_WT_idx011874 val +4-hydroxy-2-oxohexanoate N[C@@H](CO)C(=O)O MDLLVSKISKELYESYTNDIIAFHSSRDYPPKEVFFELQQLQKIFFPDFFMNHRHISQAHISLELTQFVDHILSSIAGYNDDVFAHQCVMKMLEKLPVVRETLKTDLIAAYAGDPAAPGLALIVRCYPGFQATIIYRVAHILYECGERWYCRELMESVHSYTAIDIHPGASIKGHFFIDHGVGVVIGETAIIGEWCRIYQSVTLGAMHFQEEGGILKRGTKRHPTVGDYVTIGTGAKLLGNIVVGSYVRIGANCWINTDVGDNQIVYISEHPTHVVKPCKSCCETKSDEQIIKMISPPPADSISPINSPLN val_WT_idx008354 val +atp CCCCCCCO MPTLRSALRNLPAALLALAAACEAQNVGKWGPMVKFPVVPVAVALVPETGNLLVWSSGWPNRWTTAGNGKTYTSLYNVNTGNISDAIVQNTQHDMFCPGTSLDADGRIIVTGGSSAAKTSVLDFKKGESSPWTPLSNMQISRGYQSSCTTSEGKIFVIGGSFSGAGTRNGEVYDPKANTWTKLAGCPVKPLVMQRGMFPDSHAWLWSWKNGSVLQAGPSKKMNWYDTKGTGSNTPAGLRGTDEDSMCGVSVMYDAVAGKIFTYGGGKGYTGYDSTSNAHILTLGEPGQAVQVQKLANGKYNRGFANAVVMPDGKIWVVGGMQKMWLFSDTTPQLTPELFDPATGSFTPTTPHTVPRNYHSTALLMADATIWSGGGGLCGANCKENHFDGQFWSPPYLFEADGVTPAKRPVIQSLSDTAVRAGAPITITMQDAGAYTFSMIRVSATTHTVNTDQRRIPLDGQDGGDGKSFTVNVPNDYGVAIPGYYMLFAMNEAGVPCVAQFFKVTL val_WT_idx006077 val +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=C(O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MKRLLVTGAAGQLGRVMRERLAPMAEILRLADLSPLDPAGPNEECVQCDLADANAVNAMVAGCDGIVHLGGISVEKPFEQILQGNIIGLYNLYEAARAHGQPRIVFASSNHTIGYYPQTERLGPDVPARPDGLYGVSKCFGENLARMYFDKFGQETALVRIGSCTPEPNNYRMLSTWFSHDDFVSLIEAVFRAPVLGCPVVWGASANDAGWWDNSHLGFLGWKPKDNAEAFRRKITETTPPPDPNDALVRFQGGTFVDNPIFKQS val_MD_idx002664 val +atp OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O MFGRFLLALLPLVGSVLSQSGSSYTDPDNGFVFNGITDPVYGVTYGVVFPEPSSSGTYPDEFIGEIVAPLTAEWIGVSFGGAMLDCLLLVAWPNQNSIVASTRYATDYVQPTEYDGPVLTTLPSSYVNSTHWKYVYRCQNCTTWQGGGISLGGTGVLAWAYSNVGVDDPSDPESNFLEHTDFGFFGENFGQTENANYNNYVNGNPGTPTSTPPTTSPTGPTTTSPASPPTASATPYDYIIVGAGAGGIIAADRLSQNNKKVLLLERGGPSTGETGGTYVADWAEGTNLTKFDIPGLFESMFDDPDPWYWCSDVTFYAGCLLGGGTSVNGALYWYPTDTDFSTARGWPSSWSNHQAYTNAMTQRLPSTDHPSTDGERYLEQSAQVAMQLLNAQGYYQATINDSPDSKDHVYGYSAFDFINGKRGGVVATYLQTANQRSNFVYKDYTLVSSVVRNGSQILGVQTNNTAIGPNGFIPLNPNGRVILSAGSFGTPRILFQSGIGPTDMLQTVQQNAAVAANMPSESDWINLPVGMNVSDNPSINLVFTHPSIDAYDNWADVWTDPRPADAAQYLASQSGVFAGASPKLNFWRDYEGSDGIQRSAQGTVRPGAASVNTTLPYNASQIFTITVYLSSGITSRGRIGVTAGLNAVALENPWLTDPVDKVVLIQALEDVISTLPSVPDLTMITPDSGMTLEEYVDLYDPSTMCSNHWVGSAKMGTSSDTAVVDENAKVFNTDNLFVIDASIVPSLPVGNPHGTVMSAAEQAVANILALSGGP val_WT_idx006257 val +d-tagatose 1,6-bisphosphate O=C([O-])[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO MEQTWRWYGPNDPVSLADVRQAGATGVVTALHHIPNGEVWSVEEILKRKAIIEDAGLVWSVVESVPIHEDIKTHTGNYEQWIANYQQTLRNLAQCGIRTVCYNFMPVLDWTRTDLEYVLPDGSKALRFDQIEFAAFEMHILKRPGAEADYTEEEIAQAAERFATMSDEDKARLTRNIIAGLPGAEGGYTLDQFRKHLELYKDIDKAKLRENFAVFLKAIIPVAEEVGVRMAVHPDDPPRPILGLPRIVSTIEDMQWMVDTVNSMANGFTMCTGSYGVRADNDLVDMIKQFGPRIYFTHLRSTMREDNPKTFHEAAHLNGDVDMYEVVKAIVEEEHRRKAEGKEDLIPMRPDHGHQMLDDLKKKTNPGYSAIGRLKGLAEVRGVELAIQRAFFSR val_MD_idx008271 val +dump OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO MTPNPSLVLNKVNDITFETLEAPTLLEPNEVMVEVKKTGICGSDIHYYSHGKIGDFVLTQPMVLGHESAGVVTAVGPKVTSLKVGDRVAIEPGVPSRFSDEYKSGHYQLCPHIVFAATPDPKHGSPSPPGTLCKYYKSPEDFLVKLPDCVSLELGAMVEPLSVGVHGCRQAKVTFGDVVVVFGGGPVGLLAAAAATKFGAAKVMVVDVIDDKLKMALEVGVATHTFNSKSGGADDLVKELGERPDVVIECTGAEVCINLGIESLKMGGRFSQVGNATRPVSFPIVAFSSRELTLYGSFRYGYNDYKTSVAILEHNYRNGRENAAIDFEKLITHRFKFEDAKKAYDYIRDGNVAVKVIIDGPE val_WT_idx004862 val +l-malate CCCCCCCCO MSYKNNHSILSKPNDPVEVIRDALSKALQFYYPLAGRLREGPNKKLMVDCTGEGILFVEANAEVTLDELGDAILPPCPFLDGFLFNVPGSDGILGSPLCLIQVTRLSCGGFIFALRLNHTICDALGLVQFLNAVGEIAQGKYAPSITPVWERELLSARDPPRISCTHEEFDDSIDHSYPNYGATVQQCYCFGPKEIKSLREHLPPHLSTCSSTFELITACVWKCRTISLDMDPEQIVRLSCVVTALGKHNNVCLPLGYYGNTFTYPAVVSTAERLCNSPLGYAVELVKKSKAKMSEEYLRSAIDFVEVRGRPPFALEGMSDFLVSDNTRTGLGEIDFGFGKPVYAGVAKSTDLISFYVRSTNKEEREILVPVCLPILSMEIFQQELKKMIG val_WT_idx008502 val +nitrite Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MVGTCPECGAELRLENPELGELVVCEDCGAELEVVGLDPLRLEPAPEEAEDWGE val_WT_idx004642 val +nh3 C[C@H](N)C(=O)O MIIGIPKEIKNNENRVAITPAGVVALTKAGHQILIEQGAGIGSGFEDVDYTAAGATIIPEAKDVWAKAEMVMQVKEPLSSEYGYFRKGLILFTYLHLAAEPELAKALVDSGVIAIAYETVEVNRTLPLLTPMSEVAGRMASQIGAQFLEKSKGGKGILLSGVPGVKRGKVTIIGGGVVGTNAAKIAVGLGADVTLIDLSADRLRQLDDQFGNDIQTLMSNPLNIAEAVKESDLVIGAVLIPGAKAPKLVTEEMIKSMTPGSVVVDVAIDQGGIIETVDQITTHDNPTYTKHGVVHYAVANMPGAVPRTSTIGLTNVTIPYAMQIANKGVEKAVAENPALALGVNVANGDVTYNAVARDLGYELVSVEDALKKTPVQA val_MD_idx004317 val +3-chloro-d-alanine OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O MATDRLTRVHSLRERLDETLTANRNEILALLSRIEAKGKGILQHHQVIAEFEEIPEENRQKLTDGAFGEVLRSTQEAIVLPPWVALAVRPRPGVWEYLRVNVHALVVEELQPAEYLHFKEELVDGSSNGNFVLELDFEPFNAAFPRPTLNKSIGNGVQFLNRHLSAKLFHDKESLHPLLEFLRLHSVKGKTLMLNDRIQNPDALQHVLRKAEEYLGTVPPETPYSEFEHKFQEIGLERGWGDNAERVLESIQLLLDLLEAPDPCTLETFLGRIPMVFNVVILSPHGYFAQDNVLGYPDTGGQVVYILDQVRALENEMLHRIKQQGLDIVPRILIITRLLPDAVGTTCGQRLEKVFGTEHSHILRVPFRTEKGIVRKWISRFEVWPYLETYTEDVAHELAKELQGKPDLIVGNYSDGNIVASLLAHKLGVTQCTIAHALEKTKYPESDIYWKKLEERYHFSCQFTADLFAMNHTDFIITSTFQEIAGSKDTVGQYESHTAFTLPGLYRVVHGIDVFDPKFNIVSPGADQTIYFPHTETSRRLTSFHPEIEELLYSSVENEEHICVLKDRSKPIIFTMARLDRVKNITGLVEWYGKNAKLRELVNLVVVAGDRRKESKDLEEKAEMKKMYGLIETYKLNGQFRWISSQMNRVRNGELYRVICDTRGAFVQPAVYEAFGLTVVEAMTCGLPTFATCNGGPAEIIVHGKSGFHIDPYHGDRAADLLVDFFEKCKLDPTHWDKISKAGLQRIEEKYTWQIYSQRLLTLTGVYGFWKHVSNLDRRESRRYLEMFYALKYRKLAESVPLAAE val_WT_idx008641 val +atp Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MDIWYGTAAVPKDLDNSAVTIGVFDGVHRGHQKLINATVEKAREVGAKAIMVTFDPHPVSVFLPRRAPLGITTLAERFALAESFGIDGVLVIDFTRELSGTSPEKYVEFLLEDTLHASHVVVGANFTFGENAAGTADSLRQICQSRLTVDVIDLLDDEGVRISSTTVREFLSEGDVARANWALGRHFYVTGPVVRGAGRGGKELGFPTANQYFHDTVALPADGVYAGWLTILPTEAPVSGNMEPEVAYAAAISVGTNPTFGDEQRSVDSFVLDRDADLYGHDVKVEFVDHVRAMEKFDSVEQLLEVMAKDVQKTRTLLAQDVQAHKMAPETYFLQAES val_MD_idx006050 val +d-xylose CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O MNLEKINELTAQDMAGVNAAILEQLNSDVQLINQLGYYIVSGGGKRIRPMIAVLAARAVGYEGNAHVTIAALIEFIHTATLLHDDVVDESDMRRGKATANAAFGNAASVLVGDFIYTRAFQMMTSLGSLKVLEVMSEAVNVIAEGEVLQLMNVNDPDITEENYMRVIYSKTARLFEAAAQCSGILAGCTPEEEKGLQDYGRYLGTAFQLIDDLLDYNADGEQLGLNVGDDLNEGKPTLPLLHAMHHGTPEQAQMIRTAIEQGNGRHLLEPVLEAMNACGSLEWTRQRAEEEADKAIAALQVLPDTPWREALIGLAHIAVQRDR val_MD_idx001278 val +nadh O=C1c2c(O)cc(O)cc2O[C@H](c2ccc(O)c(O)c2)[C@H]1O MEVERVQDISSSSLLTEAIPLEFIRSEKEQPAITTFRGPTPAIPVVDLSDPDEESVRRAVVKASEEWGLFQVVNHGIPTELIRRLQDVGRKFFELPSSEKESVAKPEDSKDIEGYGTKLQKDPEGKKAWVDHLFHRIWPPSCVNYRFWPKNPPEYREVNEEYAVHVKKLSETLLGILSDGLGLKRDALKEGLGGEMAEYMMKINYYPPCPRPDLALGVPAHTDLSGITLLVPNEVPGLQVFKDDHWFDAEYIPSAVIVHIGDQILRLSNGRYKNVLHRTTVDKEKTRMTWPVFLEPPREKIVGPLPELTGDDNPPKFKPFAFKDYSYRKLNKLPLD val_MD_idx000618 val +fad Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H](N)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O MKQLSTKVTSNGHGQDSSYFLGWEEYEKNPYDEIKNPNGMIQMGLAENQLCFDLIESWLTKNPDAASLKRNGQSIFRELALFQDYHGMPEFKKAMAEFMEEIRGNRVTFDPKKIVLAAGSTSANETLMFCLAEPGDAFLLPTPYYPGFDRDLKWRTGAEIVPIHCSSSNGFQITESALQQAYQQAQKLDLKVKGVLVTNPSNPLGTALTRRELNLLVDFITSKNIHLISDEIYSGTMFGFEQFISVMDVLKDKKLEDTEVSKRVHVVYSLSKDLGLPGFRVGAIYSNDEMIVSAATKMSSFGLVSSQTQYLLSALLSDKKFTSQYLEENQKRLKSRQRRLVSGLESAGITCLRSNAGLFCWVDMRHLLDTNTFEAELDLWKKIVYNVKLNISPGSSCHCTEPGWFRVCFANMSEDTLDLALKRLKTFVESTDCGRMISRSSHERLKSLRKKTVSNWVFRVSWTDRVPDER val_WT_idx004257 val +nadp+ OC1OC[C@@H](O)[C@@H](O)[C@H]1O MMKGISSVSQSINYNPYIEFNRPQLQISTVNPNPAQSRFSRPRSLRVLSLSADPSANRNPKSAVDAHAPPLVVVGSANADIYVEIERLPKEGETISAKTGQTLAGGKGANQAACGAKLMYPTYFVGRLGEDAHGKLIAEALGDDGCGVHLDYVRSVNNEPTGHAVVMLQSDGQNSIIIVGGANMKAWPEIMSDDDLEIVRNAGIVLLQREIPDSINIQVAKAVKKAGVPVILDVGGMDTPIPNELLDSIDILSPNETELSRLTGMPTETFEQISQAVAKCHKLGVKQVLVKLGSKGSALFIQGEKPIQQSIIPAAQVVDTTGAGDTFTAAFAVAMVEGKSHEECLRFAAAAASLCVQVKGAIPSMPDRKSVLKLLKFSI val_WT_idx009560 val +hydralazine OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O MMISEIRQELTDHIIPFWNKLRDDENGGFYGYLSYGLGLDKKADKGVILHSRILWFYSNAYMTLGGDELLDNAKHAYEFIKNNCIDYEYGGVYWMMDFEGKPADTMKHTYNIAFAIYALSSYYRASGDKEALALAYRPFEDIEKNTLYEYGYREAFDRQWRLVDNEALSENGLKADKTMNAILHLIEAYTELYKADGNEKVADRLKFQLGQMRDIVYTPDTNALKVFFDTAFNLVGDIHSYGHDIEATWLMDRACDVLGDEDLKKQFAEMDLKISHNIQDIALEDGALNNERDKNEIDKTRVWWVQAEAVVGFINAYQHSGDEKFLESAKSVWENIKEYIIDKREGGEWYSEVTFDHTPHDYKETVGPWKCPYHNGRMCMEVITRGVDI val_WT_idx013452 val +decarboxycystine CC1(C)[C@@H](O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12 MVSEITHKSYPLHFVLFPFMAQGHMIPMVDIARLLAQRGVKITIVTTPHNAARFENVLSRAIESGLPISIVQVKLPSQEAGLPEGNETFDSLVSMELLVPFFKAVNMLEEPVQKLFEEMSPQPSCIISDFCLPYTSKIAKKFNIPKILFHGMCCFCLLCMHVLRKNREILENLKSDKEHFVVPYFPDRVEFTRPQVPMATYVPGEWHEIKEDIVEADKTSYGVIVNTYQELEPAYANDYKEARSGKAWTIGPVSLCNKVGADKAERGNKADIDQDECLKWLDSKEEGSVLYVCLGSICSLPLSQLKELGLGLEESQRPFIWVVRGWEKNKELLEWFSESGFEERVKDRGLLIKGWSPQMLILAHHSVGGFLTHCGWNSTLEGITSGIPLLTWPLFGDQFCNQKLVVQVLKVGVSAGVEEVTNWGEEEKIGVLVDKEGVKKAVEELMGESDDAKERRKRVKELGQLAQKAVEEGGSSHSNITSLLEDIMQLAQSNN val_WT_idx008847 val +dimethylglyoxal N[C@@H](Cc1ccc(O)cc1)C(=O)O MSLIATVGPTGGVKNRLNIVDFVKNEKFFTLYVRSLELLQAKEQHDYSSFFQLAGIHGLPFTEWAKERPSMNLYKAGYCTHGQVLFPTWHRTYLSVLEQILQGAAIEVAKKFTSNQTDWVQAAQDLRQPYWDWGFELMPPDEVIKNEEVNITNYDGKKISVKNPILRYHFHPIDPSFKPYGDFATWRTTVRNPDRNRREDIPGLIKKMRLEEGQIREKTYNMLKFNDAWERFSNHGISDDQHANSLESVHDDIHVMVGYGKIEGHMDHPFFAAFDPIFWLHHTNVDRLLSLWKAINPDVWVTSGRNRDGTMGIAPNAQINSETPLEPFYQSGDKVWTSASLADTARLGYSYPDFDKLVGGTKELIRDAIDDLIDERYGSKPSSGARNTAFDLLADFKGITKEHKEDLKMYDWTIHVAFKKFELKESFSLLFYFASDGGDYDQENCFVGSINAFRGTAPETCANCQDNENLIQEGFIHLNHYLARDLESFEPQDVHKFLKEKGLSYKLYSRGDKPLTSLSVKIEGRPLHLPPGEHRPKYDHTQARVVFDDVAVHVIN val_WT_idx001445 val +n,n-dimethylglycine CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)CCC[C@@H](N)C(=O)O)[C@H]2SC1 MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSRAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL val_MD_idx004576 val +oxalyl-coa CC(=O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MTFPGDTAVLVLAAGPGTRMRSDTPKVLHTLAGRSMLSHVLHAIAKLAPQRLIVVLGHDHQRIAPLVGELADTLGRTIDVALQDRPLGTGHAVLCGLSALPDDYAGNVVVTSGDTPLLDADTLADLIATHRAVSAAVTVLTTTLDDPFGYGRILRTQDHEVMAIVEQTDATPSQREIREVNAGVYAFDIAALRSALSRLSSNNAQQELYLTDVIAILRSDGQTVHASHVDDSALVAGVNNRVQLAELASELNRRVVAAHQLAGVTVVDPATTWIDVDVTIGRDTVIHPGTQLLGRTQIGGRCVVGPDTTLTDVAVGDGASVVRTHGSSSSIGDGAAVGPFTYLRPGTALGADGKLGAFVEVKNSTIGTGTKVPHLTYVGDADIGEYSNIGASSVFVNYDGTSKRRTTVGSHVRTGSDTMFVAPVTIGDGAYTGAGTVVREDVPPGALAVSAGPQRNIENWVQRKRPGSPAAQASKRASEMACQQPTQPPDADQTP val_WT_idx008216 val +1alpha-hydroxyvitamin d3 C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12 MKFKMKGLFCVILSSLAFSGCVYDSKLQRPVISERETEIPLLFDQAQTQAVFVTYDGIHLKSYGNDLSRAKTEYIPASTFKMLNALIGLQNAKATNTEVFHWNGEKRAFSAWEKDMTLAEAMQASAVPVYQELARRIGLELMREEVKRVGFGNAEIGQQVDNFWLVGPLKISPEQEVQFAYQLAMKQLPFDSNVQQQVKDMLYIERRGDSKLYAKSGWGMDVEPQVGWYTGWVEQPNGKVTAFALNMNMQAGDDPTERKQLTLSILDKLGLFFYLR val_WT_idx011784 val +4-chloro-3,5-dinitrobenzoic acid N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSSRQPFVRLNDGHCIPALGFGTYKPIEVPKSKSLEAANLAIGVGYRHIDTAYAYQIEEEIGQAIQSNIKAGIVKREDMFITTKLWCTCFQPELVRPSLEKSLKKLQLEHVDLFIMHYPVPMKAGDNDFPLDEQGKLLLDTVDFCATWEALEKCKDAGLVKSIGVSNFNHRQLERILNKPGLKYKPVCNQVECHVYNNQSKLLDYCKSKDIVLVAFGALGTQRYKEWVDQDSPVLLNDPVLCGVAKKNKRSPALIALRYLVQRGVVPLAQSFYESEMKENLQVFEFQLSPEDMKILDGLNKNFRYLPAQFFADHPEYPFSEEY val_WT_idx005299 val +dehydroascorbate CCC(C)O MKAARLHEYNKPLRIEDVDYPRLEGRFDVIVRIAGAGVCHTDLHLVQGMWHELLQPKLPYTLGHENVGYIEEVAEGVEGLEKGDPVILHPAVTDGTCLACRAGEDMHCENLEFPGLNIDGGFAEFMRTSHRSVIKLPKDISREKLVEMAPLADAGITAYRAVKKAARTLYPGAYVAIVGVGGLGHIAVQLLKVMTPATVIALDVKEEKLKLAERLGADHVVDARRDPVKQVMELTRGRGVNVAMDFVGSQATVDYTPYLLGRMGRLIIVGYGGELRFPTIRVISSEVSFEGSLVGNYVELHELVTLALQGKVRVEVDIHKLDEINDVLERLEKGEVLGRAVLIP val_WT_idx004723 val +isocitrate O=C([O-])[C@@H](O)C(=O)[C@H](O)[C@@H](O)COP(=O)([O-])[O-] MSLPMLQVALDNQTMDSAYETTRLIAEEVDIIEVGTILCVGEGVRAVRDLKALYPHKIVLADAAIADAGKILSRMCFEANADWVTVICCADINTAKGALDVAKEFNGDVQIQLTGYWTWEQAQQWRDAGIGQVVYARSRDAQAAGVAWGEADITAIKRLSDMGFKVTVTGGLALEDLPLFKGIPIHVFIAGRSIRDAASPVEAARQFKRSIAELWG val_MD_idx002088 val +butanal O=P(O)(O)OC[C@H]1O[C@H](O[C@]2(CO)O[C@H](CO)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O MERLTSPPRLMIVSDLDHTMVDHHDPENLSLLRFNSLWEHAYRHDSLLVFSTGRSPTLYKELRKEKPLLTPDITIMSVGTEITYGNSMVPDHGWVEALNNKWDLGIVKQEASNFPELKLQAETEQRPHKVSFYVEKSKAQEVTKELSQRFLKRGLDVKIIYSGGMDLDILPQGAGKGQALAYLLKKLKTEGKLPVNTLACGDSGNDAELFSIPDVYGVMVSNAQEELLKWHAENAKDNPKVIHAKERCAGGIIQAIGHFKLGPNLSPRDVSDFLEIKVENVNPGHEVVKFFLFYERWRRGEVENSEAYTASLKASVHPGGVFVHPSGTEKSLRDTIDELRKYHGDKQGKKFRVWADQVLATDTTPGTWIVKLDKWEQDGDERRCCTTTVKFTSKEGEGLVWEHVQQTWSKETMVKDDSSWII val_WT_idx010783 val +glycolaldehyde C[C@@](O)(CCO)CC(=O)[O-] MENYNVKTRAFPTIGIILLGGISDKKNRIPLHTTAGIAYTGINNDVYTETKLYVSKDEKCYIDGKEIDLNSDRSPSKVIDKFKHEILMRVNLDDENNLSIDSRNFNILSGSSDSGAAALGECIESIFEYNINIFTFENDLQRISESVGRSLYGGLTVNYANGRESLTEPLLEPEAFNNFTIIGAHFNIDRKPSNEIHENIIKHENYRERIKSAERKAKKLEELSRNANIKGIFELAESDTVEYHKMLHDVGVDIINDRMENLIERVKEMKNNFWNSYIVTGGPNVFVITEKKDVDKAMEGLNDLCDDIRLLKVAGKPQVISKNF val_WT_idx009601 val +mn2+ N=c1nc(O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1 MAKNVVLDHDGNLDDFVAMVLLASNTEKVRLIGALCTDADCFVENGFNVTGKIMCLMHNNMNLPLFPIGKSAATAVNPFPKEWRCLAKNMDDMPILNIPENVELWDKIKAENEKYEGQQLLADLVMNSEEKVTICVTGPLSNVAWCIDKYGEKFTSKVEECVIMGGAVDVRGNVFLPSTDGTAEWNIYWDPASAKTVFGCPGLRRIMFSLDSTNTVPVRSPYVQRFGEQTNFLLSILVGTMWAMCTHPELLRDGDGYYAWDALTAAYVVDQKVANVDPVPIDVVVDKQPNEGATVRTDAEKYPLTFVARNPEAEFFLDMLLRSARAC val_MD_idx007100 val +d-arabinose 5-phosphate OC[C@@H]1CC[C@H](n2cnc3c(O)ncnc32)O1 MENGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYGEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMTEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGMSTVPEVIVARHCGLRVFGFSLITNKVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLPDKAS val_MD_idx005431 val +l-phenylalanine CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C MLLLGLLLLLPLLAGARLLWNWWKLRSLHLPPLAPGFLHLLQPDLPIYLLGLTQKFGPIYRLHLGLQDVVVLNSKRTIEEAMVKKWADFAGRPEPLTYKLVSRNYPDLSLGDYSLLWKAHKKLTRSALLLGIRDSMEPVVEQLTQEFCERMRAQPGTPVAIEEEFSLLTCSIICYLTFGDKIKDDNLMPAYYKCIQEVLKTWSHWSIQIVDVIPFLRFFPNPGLRRLKQAIEKRDHIVEMQLRQHKESLVAGQWRDMMDYMLQGVAQPSMEEGSGQLLEGHLHMAAVDLLIGGTETTANTLSWAVVFLLHHPEIQQRLQEELDHELGPGASSSRVPYKDRARLPLLNATIAEVLRLRPVVPLALPHRTTRPSSISGYDIPEGTVIIPNLQGAHLDETVWERPHEFWPDRFLEPGKNSRALAFGCGARVCLGEPLARLELFVVLTRLLQAFTLLPSGDALPSLQPLPHCSVILKMQPFQVRLQPRGMGAHSPGQSQ val_MD_idx003724 val +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MKKYVCVVCGYIYDPAEGDPDNGVNPGTSFEDIPDDWVCPLCGVGKDQFEPSEE val_WT_idx001464 val +p-nitrophenyl-beta-d-galactoside O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 MKLLVVLSLVAVACNASIVRQQRRFPDDFLFGTATASYQIEGAWDEDGKGENIWDYMVHNTPEVIRDLSNGDIAADSYHNYKRDVEMMRELGLDAYRFSLSWARILPTGMANEVNPAGIAFYNNYIDEMLKYNITPLITLYHWDLPQKLQELGGFANPLISDWFEDYARVVFENFGDRVKMFITFNEPRAICFEGYGSATKAPILNATAMGAYLCAKNLVTAHAKAYYLYDREFRPVQGGQCGITISVNWFGPATPTPEDEMAAELRRQGEWGIYAHPIFSAEGGFPKELSDKIAEKSAQQGYPWSRLPEFTEEEKAFVRGTSDLIGVNHYTAFLVSATERKGPYPVPSLLDDVDTGSWADDSWLKSASAWLTLAPNSIHTALTHLNNLYNKPVFYITENGWSTDESRENSLIDDDRIQYYRASMESLLNCLDDGINLKGYMAWSLMDNFEWMEGYIERFGLYEVDFSDPARTRTPRKAAFVYKHIIKHRVVDYEYEPETMVMTIDEGH val_MD_idx006919 val +atp C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C=CC[C@@H]12 MSIIVISGCATGIGAATRKVLEAAGHQIVGIDIRDAEVIADLSTAEGRKQAIADVLAKCSKGMDGLVLCAGLGPQTKVLGNVVSVNYFGATELMDAFLPALKKGHQPAAVVISSVASAHLAFDKNPLALALEAGEEAKARAIVEHAGEQGGNLAYAGSKNALTVAVRKRAAAWGEAGVRLNTIAPGATETPLLQAGLQDPRYGESIAKFVPPMGRRAEPSEMASVIAFLMSPAASYVHGAQIVIDGGIDAVMRPTQF val_WT_idx005616 val +mg2+ O=C(O)CC(=O)C(=O)O MSPSKMNATVGSTSEVEQKIRQELALSDEVTTIRRNAPAAVLYEDGLKENKTVISSSGALIAYSGVKTGRSPKDKRIVEEPTSKDEIWWGPVNKPCSERTWSINRERAADYLRTRDHIYIVDAFAGWDPKYRIKVRVVCARAYHALFMTNMLIRPTEEELAHFGEPDFTVWNAGQFPANLHTQDMSSKSTIEINFKAMEMIILGTEYAGEMKQGIFTVMFYLMPVHHNVLTLHSSANQGIQNGDVTLFFGLSGTGKTTLSADPHRLLIGDDEHCWSDHGVFNIEGGCYAKCINLSAEKEPEIFDAIKFGSVLENVIYDEKSHVVDYDDSSITENTRCAYPIDYIPSAKIPCLADSHPKNIILLTCDASGVLPPVSKLTPEQVMYHFISGYTSKMAGTEQGVTEPEPTFSSCFGQPFLALHPIRYATMLATKMSQHKANAYLINTGWTGSSYVSGGKRCPLKYTRAILDSIHDGSLANETYETLPIFNLQVPTKVNGVPAELLNPAKNWSQGESKYRGAVTNLANLFVQNFKIYQDRATPDVLAAGPQFE val_MD_idx007939 val +beta-cryptoxanthin CC(C)CC(N=C(O)CN=C(O)C(CC(C)C)N=C(O)C(Cc1cnc[nH]1)N=C(O)C(CO)N=C(O)C(C)N)C(O)=NC(C)C(O)=NC(CCCNC(=N)N)C(=O)O MDFPCLWLGLLLPLVAALDFNYHRQEGMEAFLKTVAQNYSSVTHLHSIGKSVKGRNLWVLVVGRFPKEHRIGIPEFKYVANMHGDETVGRELLLHLIDYLVTSDGKDPEITNLINSTRIHIMPSMNPDGFEAVKKPDCYYSIGRENYNQYDLNRNFPDAFEYNNVSRQPETVAVMKWLKTETFVLSANLHGGALVASYPFDNGVQATGALYSRSLTPDDDVFQYLAHTYASRNPNMKKGDECKNKMNFPNGVTNGYSWYPLQGGMQDYNYIWAQCFEITLELSCCKYPREEKLPSFWNNNKASLIEYIKQVHLGVKGQVFDQNGNPLPNVIVEVQDRKHICPYRTNKYGEYYLLLLPGSYIINVTVPGHDPHITKVIIPEKSQNFSALKKDILLPFQGQLDSIPVSNPSCPMIPLYRNLPDHSAATKPSLFLFLVSLLHIFFK val_WT_idx011513 val +s-adenosyl-l-methionine CC=O MAIPETQKGVIFYENGGELQYKDIPVPKPKPNELLINVKYSGVCHTDLHAWQGDWPLDTKLPLVGGHEGAGIVVAMGENVTGWEIGDYAGIKWLNGSCMSCEECELSNEPNCPKADLSGYTHDGSFQQYATADAVQAARIPKNVDLAEVAPILCAGVTVYKALKSAHIKAGDWVAISGACGGLGSLAIQYAKAMGYRVLGIDAGDEKAKLFKELGGEYFIDFTKTKDMVAEVIEATNGGAHAVINVSVSEAAISTSVLYTRSNGTVVLVGLPRDAQCKSDVFNQVVKSISIVGSYVGNRADTREALDFFSRGLVKAPIKILGLSELATVYDKMSKGQIIGRIVVDTSK val_WT_idx004769 val +linoleate O=C(O)[C@H](O)COP(=O)(O)O MAKVSLEKDKIKFLLVEGVHQKALESLRAAGYTNIEFHKGALDDEQLKESIRDAHFIGLRSRTHLTEDVINAAEKLVAIGCFCIGTNQVDLDAAAKRGIPVFNAPFSNTRSVAELVIGELLLLLRGVPEANAKAHRGVWNKLAAGSFEARGKKLGIIGYGHIGTQLGILAESLGMYVYFYDIENKLPLGNATQVQHLSDLLNMSDVVSLHVPENPSTKNMMGAKEISLMKPGSLLINASRGTVVDIPALCDALASKHLAGAAIDVFPTEPATNSDPFTSPLCEFDNVLLTPHIGGSTQEAQENIGLEVAGKLIKYSDNGSTLSAVNFPEVSLPLHGGRRLMHIHENRPGVLTALNKIFAAQGVNIAAQYLQTSAQMGYVVIDIEADEDVAEKALQAMKAIPGTIRARLLY val_MD_idx003272 val +acetyl phosphate N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MVPLVAVVSGPRAQLFACLLRLGTQQVGPLQLHTGASHAARNHYEVLVLGGGSGGITMAARMKRKVGAENVAIVEPSERHFYQPIWTLVGAGAKQLSSSGRPTASVIPSGVEWIKARVTELNPDKNCIHTDDDEKISYRYLIIALGIQLDYEKIKGLPEGFAHPKIGSNYSVKTVEKTWKALQDFKEGNAIFTFPNTPVKCAGAPQKIMYLSEAYFRKTGKRSKANIIFNTSLGAIFGVKKYADALQEIIQERNLTVNYKKNLIEVRADKQEAVFENLDKPGETQVISYEMLHVTPPMSPPDVLKTSPVADAAGWVDVDKETLQHRRYPNVFGIGDCTNLPTSKTAAAVAAQSGILDRTISVIMKNQTPTKKYDGYTSCPLVTGYNRVILAEFDYKAEPLETFPFDQSKERLSMYLMKADLMPFLYWNMMLRGYWGGPAFLRKLFHLGMS val_WT_idx007991 val +adriamycin COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O MAVAFVALVSLALALVRVEASIGPRGTLNIANKVIQPDGFYRSTVLAGGSYPGPLIKGKTGDRFQINVVNKLADTSMPVDTSIHWHGLFVKGHNWADGPAMVTQCPIVPGHSFLYDFEVPDQAGTFWYHSHLGTQYCDGLRGPLVVYSKNDPHKRLYDVDDESTVLTVGDWYHAPSLSLTGVPHPDSTLFNGLGRSLNGPASPLYVMNVVKGKRYRIRLINTSCDSNYQFSIDGHTFTVIEADGENTQPLQVDQVQIFAGQRYSLVLNANQAVGNYWIRANPNSGDPGFENQMNSAILRYKGARSIDPTTPEQNATNPLHEYNLRPLIKKPAPGKPFPGGADHNINLNFAFDPATALFTANNHTFVPPTVPVLLQILSGTRDAHDLAPAGSIYDIKLGDVVEITMPALVFAGPHPIHLHGHTFAVVRSAGSSTYNYENPVRRDVVSIGDDPTDNVTIRFVADNAGPWFLHCHIDWHLDLGFAVVFAEGVNQTAAANPVPEAWNNLCPIYNSSNPSKLLMGTNAIGRLPAPLKA val_WT_idx001066 val +3-acetylpyridine-adenine dinucleotide N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFARTTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGPRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG val_MD_idx000533 val +l-tryptophan CCC(C)c1ccc(O)cc1 MSKTQEFRPLTLPPKLSLSDFNEFIQDIIRIVGSENVEVISSKDQIVDGSYMKPTHTHDPHHVMDQDYFLASAIVAPRNVADVQSIVGLANKFSFPLWPISIGRNSGYGGAAPRVSGSVVLDMGKNMNRVLEVNVEGAYCVVEPGVTYHDLHNYLEANNLRDKLWLDVPSLGGGSVLGNAVERGVGYTPYGDHWMMHSGMEVVLANGELLRTGMGALPDPKRPETMGLKPEDQPWSKIAHLFPYGFGPYIDGLFSQSNMGIVTKIGIWLMPNPRGYQSYLITLPKDGDLKQAVDIIRPLRLGMALQNVPTIRHILLDAAVLGDKRSYSSRTEPLSDEELDKIAKQLNLGRWNFYGALYGPEPIRRVLWETIKDAFSAIPGVKFYFPEDTPENSVLRVRDKTMQGIPTYDELKWIDWLPNGAHLFFSPIAKVSGEDAMMQYAVTKKRCQEAGLDFIGTFTVGMREMHHIVCIVFNKKDLIQKRKVQWLMRTLIDDCAANGWGEYRTHLAFMDQIMETYNWNNSSFLRFNEVLKNAVDPNGIIAPGKSGVWPSQYSHVTWKL val_MD_idx003382 val +propanoyl-coa CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C MSWWWAGAIGAAKKRLEEDDAQPKHSSVALIVGVTGIIGNSLAEILPLADTPGGPWKVYGVARRTRPAWHEDNPINYVQCDISDPDDSQAKLSPLTDVTHVFYVTWANRSTEQENCEANSKMFRNVLDAVIPNCPNLKHISLQTGRKHYMGPFESVGKIESHDPPYTEDLPRLKYMNFYYDLEDIMLEEVEKKEGLTWSVHRPGNIFGFSPYSMMNLVGTLCVYAAICKHEGKVLRFTGCKAAWDGYSDCSDADLIAEHHIWAAVDPYAKNEAFNVSNGDVFKWKHFWKVLAEQFGVGCGEYEEGVDLKLQDLMKGKEPVWEEIVRENGLTPTKLKDVGIWWFGDVILGNECFLDSMNKSKEHGFLGFRNSKNAFISWIDKAKAYKIVP val_MD_idx004179 val +1-octanal O=Cc1ccc2ccccc2c1 MEKSMVFHVLLVLQLCVHLQSEVQSLATPSEHDFSYSKSVVNATDLPQEEVYDYIVVGGGTAGCPLAATLSLNYSVLVLERGSFPTSYPNVLTQDGFIYNLQQEDDGETPVQRVMSEDGIPTVRGRILGGTSIINAGVYARASISFFSQSGVEWDMDLVNATYEWIEDTIVYKPNAFAWQTVTQQAFLEAGVLPDNGFSLDHVLGTRITGSTFDNNGTRHAADELLNKGDLDNLRVAVHANVEKILISSTFESNLSARGVIFKDSNGTSHRAYVRNQGEVILSAGTMGTPQLLLLSGVGPESYLSSLGIPVVIDHPYVGHFLYDNPRNFINILPPNPVEGSIVTALGIRNNFWQCSISGGPLTVPPYSFFPSQSYPLPNSTFVHIPNKVPGPLSHGFLTLNSSNDVTVGPNVIFNYYSNATDLAHCVSGMKQFGDLLRTDAFEPYKTQDLPGVEGFTFLGVPFPNNQTYDALETFCNDSLASYWHYHGGCIVGKVVDGGLRVRGIDALRVVDSSTFPVTPASHPTGFYLMLGRYMGLQILQERSPWAGISSA val_WT_idx004025 val +nadp+ CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MSCEELEIVWNNIKAEARTLADCEPMLASFYHATLLKHENLGSALSYMLANKLSSPIMPAIAIREVVEEAYAADPEMIASAACDIQAVRTRDPAVDKYSTPLLYLKGFHALQAYRIGHWLWNQGRRALAIFLQNQVSVTFQVDIHPAAKIGRGIMLDHATGIVVGETAVIENDVSILQSVTLGGTGKSGGDRHPKIREGVMIGAGAKILGNIEVGRGAKIGAGSVVLQPVPPHTTAAGVPARIVGKPDSDKPSMDMDQHFNGINHTFEYGDGI val_WT_idx002192 val +4-methylthio-2-oxobutyrate O=P(O)(O)OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O MNAPAVAAETRHSSSTAPAAGTRVAVQPVILAGGSGTRLWPMSRERFPKQLIGLLGEHSLLQSTALRLDGLAADHPLNDDVLIVCGEDHRFTTAEQLRLTGKSASIMLEPIGRYTAPALTLAAFRLVAGGNDAVMTVMPADHAVADLPRFHAAVAAGVHCAMQGKIATMGIVPKHPETGFGYIRVGAPLGDAATGKLDVRRLDRFVEKPHLELAQQYVASGEYWWNSGIFIVRASVWLKAIRQLEPAIYAACEQAVAQGKADGDFFRIDREAFAASPSNSIDYAVMEPLASLPQLCESVVVPLDAGWSDVGSWDAIWQISPKDEAENVGRGHVLFEGAESTFAHSESRLVACVGTQNLVVVETPDAVLVADKSRVQDVKKIVGRIKAQRGTEATDHRKVHRPWGHYDSVDMGERFQVKRIVVKPGAQLSLQMHHHRAEHWIVVCGTARITRGDETFLLSENESTYIPLGVSHRLENPGKMPLELIEVQSGAYLGEDDIVRFDDTYGRQ val_WT_idx013637 val +pyruvate N[C@@H](CCC=O)C(=O)O MSRLLSRQHLAAVRRSAPFACVSRWLHTPSFATVSPQEVSGSSPAEVQNFVQGSWTASANWNWIVDPLNGDKFIKVAEVQGTEIKSFMESLSKCPKHGLHNPLKAPERYLMYGDISAKAAHMLGQPTVLDFFAKLIQRVSPKSYQQALAEVQVSQKFLENFCGDQVRFLARSFAVPGNHLGQRSNGYRWPYGPVAIITPFNFPLEIPLLQLMGALYMGNKPVLKVASKVSIVMEQMIRLLHDCGLPAEDMDFINSDGAVMNKLLLEANPKMTLFTGSSRVAEKLAADLKGRVKLEDAGFDWKILGPDVQEVDYVAWVCDQDAYACSGQKCSAQSVLFMHKNWSSSGLLEKMKKLSERRKLEDLTIGPVLTVTTEAMIEHMNNLLKIRGSKVLFGGEPLANHSIPKIYGAMKPTAVFVPLEEILKSGNFELVTKEIFGPFQVVTEYSEDQLELVLEACERMNAHLTAAIVSNDPLFLQDVLGRSVNGTTYAGIRARTTGAPQNHWFGPAGDPRGAGIGTPEAIKLVWSCHREIIYDVGPVPESWALPSAT val_MD_idx004088 val +coniferyl aldehyde Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MASTTTCTRFTDEYQLFEELGKGAFSVVRRCMKIPTGQEYAAKIINTKKLSARDHQKLEREARICRLLKHPNIVRLHDSISEEGFHYLVFDLVTGGELFEDIVAREYYSEADASHCIQQILESVNHCHLNGIVHRDLKPENLLLASKSKGAAVKLADFGLAIEVQGDQQAWFGFAGTPGYLSPEVLRKDPYGKPVDMWACGVILYILLVGYPPFWDEDQHRLYQQIKAGAYDFPSPEWDTVTPEAKDLINKMLTINPAKRITASEALKHPWICQRSTVASMMHRQETVDCLKKFNARRKLKGAILTTMLATRNFSAAKSLLKKPDGVKESTESSNTTIEDEDVKARKQEIIKVTEQLIEAINNGDFEAYTKICDPGLTAFEPEALGNLVEGMDFHRFYFENALSKSNKPIHTIILNPHVHLVGDDAACIAYIRLTQYMDGSGMPKTMQSEETRVWHRRDGKWQNVHFHRSGSPTVPIKPPCIPNGKENFSGGTSLWQNI val_WT_idx009841 val +l-threose N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MDVTAKYELIGLMAYPIRHSLSPEMQNKALEKAGLPFTYMAFEVDNDSFPGAIEGLKALKMRGTGVSMPNKQLACEYVDELTPAAKLVGAINTIVNDDGYLRGYNTDGTGHIRAIKESGFDIKGKTMVLLGAGGASTAIGAQGAIEGLKEIKLFNRRDEFFDKALAFAQRVNENTDCVVTVTDLADQQAFAEALASADILTNGTKVGMKPLENESLVNDISLLHPGLLVTECVYNPHMTKLLQQAQQAGCKTIDGYGMLLWQGAEQFTLWTGKDFPLEYVKQVMGFGA val_WT_idx000647 val +thymine [O-]P([O-])[O-] MLPKLVITHRVHDEILQLLAPHCELMTNQTDSTLTREEILRRCRDAQAMMAFMPDRVDADFLQACPELRVVGCALKGFNNFDVDACTARGVWLTFVPDLLTVPTAELAIGLAVGLGRHLRAADAFVRSGEFQGWQPQFYGTGLDNATVGILGMGAIGLAMADRLQGWGATLQYHEAKALDTQTEQRLGLRQVACSELFASSDFILLALPLNADTQHLVNAELLALVRPGALLVNPCRGSVVDEAAVLAALERGQLGGYAADVFEMEDWARADRPRLIDPALLAHPNTLFTPHIGSAVRAVRLEIERCAAQNIIQVLAGARPINAANRLPKAEPAAC val_MD_idx004122 val +s-lactoylglutathione CC(C)C[C@H](N)C(=O)O MKMSGFSIEEKVHEFESKGFLEISNEIFLQEEENHSLLTQAQLDYYNLEDDAYGECRARSYSRYIKYVDSPDYILDNSNDYFQSKEYNYDDGGKVRQFNSINDSFLCNPLIQNIVRFDTEFAFKTNIIDKSKDLIIGLHQVRYKATKERPSFSSPIWLHKDDEPVVFLHLMNLSNTAIGGDNLIANSPREINQFISLKEPLETLVFGQKVFHAVTPLGTECSTEAFRDILLVTFSYKETK val_WT_idx006676 val +ethanol CC(=O)c1ccc([N+](=O)[O-])cc1 MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY val_WT_idx000470 val +n-carbamoyl-l-aspartate CSCC[C@H](N=C(C)O)C(=O)O MTSKGPEEEHPSVTLFRQYLRIRTVQPKPDYGAAVAFFEETARQLGLGCQKVEVAPGYVVTVLTWPGTNPTLSSILLNSHTDVVPVFKEHWSHDPFEAFKDSEGYIYARGAQDMKCVSIQYLEAVRRLKVEGHRFPRTIHMTFVPDEEVGGHQGMELFVQRPEFHALRAGFALDEGIANPTDAFTVFYSERSPWWVRVTSTGRPGHASRFMEDTAAEKLHKVVNSILAFREKEWQRLQSNPHLKEGSVTSVNLTKLEGGVAYNVIPATMSASFDFRVAPDVDFKAFEEQLQSWCQAAGEGVTLEFAQKWMHPQVTPTDDSNPWWAAFSRVCKDMNLTLEPEIMPAATDNRYIRAVGVPALGFSPMNRTPVLIHDHDERLHEAVFLRGVDIYTRLLPALASVPALPSDS val_MD_idx007284 val +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=C([O-])[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O MLNRLLVTGAAGGVGSAIRPHLGTLAHEVRLSDIVDLGAAEAHEEIVACDLADARAVHDLVKDCDGIIHLGGVSVERPWNDILQANILGAYNLYEAARKHGVKRVVFASSNHVTGFYPRTTRIDTEVPRRPDSLYGLSKCFGEDLASLYYHKFDIETACVRIGSCFPKPKDVRMIATWLSVDDFMRLMKRAFVAPKLGCTVVYGASANTESWWDNDKSAFLGWVPQDSSEIWREEIEQQAGEIDPNDPAVIYQGGKFVAAGHPDDAE val_MD_idx002670 val +nitrite CC(C)[C@H](C(=O)O)[C@@H](O)C(=O)O MGSTVALIQGDGIGPEIVSKSKRILAKINELYSLPIEYIEVEAGDRALARYGEALPKDSLKIIDKADIILKGPVGESAADVVVKLRQIYDMYANIRPAKSIPGIDTKYGNVDILIVRENTEDLYKGFEHIVSDGVAVGMKIITRFASERIAKVGLNFALRRRKKVTCVHKANVMRITDGLFAEACRSVLKGKVEYSEMYVDAAAANLVRNPQMFDVIVTENVYGDILSDEASQIAGSLGIAPSANIGDKKALFEPVHGAAFDIAGKNIGNPTAFLLSVSMMYERMYELSNDDRYIKASRALENAIYLVYKERKALTPDVGGNATTDDLINEIYNKLG val_MD_idx003188 val +s-adenosyl-l-methionine Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O MSKVKVGIIGGTGFDDPNLFKKVGVRQVTTPFGKPSDTLVEGFVGDVACVVLPRHGKGHLIPPSEVNYRANVWALKDLGCTHILATTACGSLQEDLVPGDFVVLNQFMDKTWGRENTFYGSKPDSLKGVLHMPMAEPFCERTRQILIQAARNKSINVYDKKTMDKSACIHPCVHAEGSAVTINGPRFSTRCESFIHKAMGLDIVNMTLVPEVSLAREAGLSYASIAIVTDFDCWKSEEEHVCVDMVLEQFRKSVVHVREILLEAVALIGAEDWTKTIEANKALVMSSRQDLLHQGSNDK val_MD_idx005517 val +d-tryptophan CC(C)C[C@H](N=C(O)[C@H](Cc1cnc[nH]1)N=C(O)CN=C(O)c1ccccc1)C(=O)O MRLFLLALLATLAVTQALVKEEIQAKEYLENLNKELAKRTNVETEAAWAYGSNITDENEKKKNEISAELAKFMKEVASDTTKFQWRSYQSEDLKRQFKALTKLGYAALPEDDYAELLDTLSAMESNFAKVKVCDYKDSTKCDLALDPEIEEVISKSRDHEELAYYWREFYDKAGTAVRSQFERYVELNTKAAKLNNFTSGAEAWLDEYEDDTFEQQLEDIFADIRPLYQQIHGYVRFRLRKHYGDAVVSETGPIPMHLLGNMWAQQWSEIADIVSPFPEKPLVDVSAEMEKQGYTPLKMFQMGDDFFTSMNLTKLPQDFWDKSIIEKPTDGRDLVCHASAWDFYLTDDVRIKQCTRVTQDQLFTVHHELGHIQYFLQYQHQPFVYRTGANPGFHEAVGDVLSLSVSTPKHLEKIGLLKDYVRDDEARINQLFLTALDKIVFLPFAFTMDKYRWSLFRGEVDKANWNCAFWKLRDEYSGIEPPVVRSEKDFDAPAKYHISADVEYLRYLVSFIIQFQFYKSACIKAGQYDPDNVELPLDNCDIYGSAAAGAAFHNMLSMGASKPWPDALEAFNGERIMSGKAIAEYFEPLRVWLEAENIKNNVHIGWTTSNKCVSS val_WT_idx003394 val +atp OC[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO MHAIQFVEKGRAVLAELPVADLPPGHALVRVKASGLCHTDIDVLHARYGDGAFPVIPGHEYAGEVAAVASDVTVFKAGDRVVVDPNLPCGTCASCRKGLTNLCSTLKAYGVSHNGGFAEFSVVRADHLHGIGSMPYHVAALAEPLACVVNGMQSAGIGESGVVPENALVFGAGPIGLLLALSLKSRGIATVTMADINESRLAFAQDLGLQTAVSGSEALSRQRKEFDFVADATGIAPVAEAMIPLVADGGTALFFGVCAPDARISVAPFEIFRRQLKLVGSHSLNRNIPQALAILETDGEVMARLVSHRLPLSEMLPFFTKKPSDPATMKVQFAAE val_WT_idx005751 val +caffeic aldehyde CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MNTDRRTLLKLTAGLLLSPLARGQASFPEPPVLKSREGLLEVRLKAAPTPVTVAGREARLWTYGGSFPGPTLRVRPGDTVRLELENLLPESTNLHWHGLPISPKVDDPFLEIPPRETWSYVFTVPQDLAGTFWYHPHLHGRVAPQLFAGLAGAIVVESPVDGIPELREAEEHLLVLKDLELASGRPAAHTPMDWINGKEGNLLLVNGASRPTLRASKATLRLRLLNASNARYYRLQLEGHPLYLIASDGGFLEEPYEVPELLLAPGERAEVLVRFQKEGAFRLLALPYDRGVHMMGGMEHMGHGGMAMGTSQRPQTLLTLVAPPRPKPLPLPKALAKLPALSPNQARVTRRITFTEDMMAGRFFINGKTFDHRRVDFRGRVGDLEVWELENQGDMDHPFHLHTHPFQVLSVNGKAFPYRALKDVVNLKAKEVVRLLVPLKDLPGKTVFHCHIVEHEDRGMMGVLEVG val_WT_idx001087 val +kanamycin a C[C@@H](CO)C(=O)[O-] MLRTSIRAFSTQPRLSTNYGFIGLGLMGQHMARHVYNQLEPSDKLYVYDVDPKHTTQFLTEVTSQTPQNAPLLTPLNSLKDFTTEVDSQLDFIVTMVPEGKHVKSVVSELVGHYKSTGNYDPSIKTTFLDSSTIDIPTSRDVHQLVKSSIPEFDFIDTPVSGGVAGARKGTLSFMLSRETHDDIDPSLTALLSKMGINIFPCGATHGTGLAAKLANNYLLAITNIAAADSFQLAESFGLNLQNYAKLVAVSTGKSWASVDNCPIPGVYPDNNLPSDVNYEGGFITKLTRKDVVLATESAKFNNRFLMLGDIGRHWYDKACEREDIANRDLSVLFEWLGDLKQNEKGDVIDVKRK val_WT_idx005874 val +4-methyl-2-oxopentanoate O[C@H]1[C@@H]2OC[C@H](O[C@H]1O)[C@H]2O MKQYQMYVGGEWIDASNGQTEPVVSPINEEVLAYIQDADASDAERVLAVATTAQKEWAKQPARQRAEVLRKFAQLIRDNKQYLAELLVKEQGKLLKVALGEVEATSTFIEYACDWARQMDGDIVKSDNANEQIMIHKIPRGVVVAITAWNFPLALAGRKIGPALVAGNSIVVKPTAETPLATLELGYLAEQAGIPAGVLNIVTGGGRTLGNELVGHRMTNMVSMTGSTPAGQSIIRASANNMAHVQLELGGKAPFIVMEDADLEQAAAAALHSRFDNCGQVCTCNERMYVHGAVYDEFMRIFMGKVEAIKVGDPMDPASDMGPKVNANELAHMEELVAEAVDEGATVLFGGKKLEGPEFEKGFWFEPTVLTNVTQDMTIVHEESFGPILPVIKFDSFDEVIEYANDSDYGLAAMICTQNMHYINRLLTELESGEIYVNRGHGEQHQGFHNGYKLSGTGGEDGKYGFEQYLEKKTFYINYN val_MD_idx004095 val +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=P(O)(O)OC1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O MLKIKRVPTVVSNYQKDDGAEDPVGCGRNCLGACCLNGARLPLYACKNLVKSGEKLVISHEAIEPPVAFLESLVLGEWEDRFQRGLFRYDVTACETKVIPGKYGFVAQLNEGRHLKKRPTEFRVDKVLQSFDGSKFNFTKVGQEELLFQFEAGEDAQVQFFPCMPIDPENSPSVVAINVSPIEYGHVLLIPRVLDCLPQRIDHKSLLLAVHMAAEAANPYFRLGYNSLGAFATINHLHFQAYYLAMPFPLEKAPTKKITTTVSGVKISELLSYPVRSLLFEGGSSMQELSDTVSDCCVCLQNNNIPFNILISDCGRQIFLMPQCYAEKQALGEVSPEVLETQVNPAVWEISGHMVLKRKEDYEGASEDNAWRLLAEASLSEERFKEVTALAFEAIGCSNQEEDLEGTIVHQQNSSGNVNQKSNRTHGGPITNGTAAECLVLQ val_WT_idx002866 val +atp OC[C@@H](O)C(O)[C@@H](O)CO MTIDPTLDLNNLKEDNPSVVLEKIGEIRFEERPVPEIPEPNYVKIAITHTGLCGSDVHYYEHGSCGSFKVESPMVLGHESAGIIVQVGDSVTRLKPGDRVACEPGVPSRLSKEYKAGNYNLCPHMAFAATPPYDGTLCRYYVLPEDFVVKLPDHVSLEEGALVEPLSVGVHANRLIDVKFGDSMVVFGAGPVGLLAAGVAKAFGCDKVLIVDIVNEKLDFAVQHKLATHCFNSKGKTFEDLLACIKDIWDEDELPTCGIDATGNQYCINMCIRSLAKKGRFVQVGMGGDTLDKFPIAAVLEKELTVKGSFRYSVDDYKYSVQLLKDGKINVRPLITHRFKFEQAVEAYEFSKQGKSIKIMIEGPP val_WT_idx006017 val +4-methylcatechol CSCC[C@H](N)C(=O)Nc1ccc([N+](=O)[O-])cc1 MITLKSAREIEAMDKAGDFLASIHIGLRDLIKPGVDMWEVEEYVRRRCKEENFLPLQIGVDGAMMDYPYATCCSLNDEVAHAFPRHYILKDGDLLKVDMVLGGPIAKSDLNVSKLNFNNVEQMKKYTQSYSGGLADSCWAYAVGTPSEEVKNLMDITKEAMYKGIEQAVVGNRIGDIGAAIQEYAESRGYGVVRDLVGHGVGPTMHEEPMVPNYGIAGRGLRLREGMVLTIEPMINTGDWEIDTDMKTGWAHKTIDGGLSCQYEHQFVITKDGPVILTSQGEEGTY val_WT_idx011462 val +h2o2 C[N+](C)(C)CCOP(=O)([O-])OC[C@H](O)CO MAGKLGVLLLALVLSLAQPASARRKLLVFLLDGFRADYISDEALESLPGFKEIVSRGVKVDYLTPDFPTLSYPNYYSLMTGRHCEVHQMTGNYMWDPDTNKSFDLGINRDSRLPLWWNGSEPLWVTLTKAKRKVYMYYWPGCEVEILGVRPTYCLEYKSVPTDINFVNAVSGALDVFKSGQADLAAIYYERVDVEGHHYGPSSPQRKDAVKAVDTVMAYMTKWIQERDLQDDLNVIIFSDHGMTDISWTDKVIKLDNYINLRDLQQLKGRGPVVSLWPAPGKHSEIYNKVRRVEHMTVYAKEDIPSRFYYKKGKFVSPLTLVADEGWFITENRESLPFWMNSTVTRKPEGWQWGWHGYDNELRAMRGIFLAFGPDFKSDFRAAPIRVVDIYNLMCKVTGVTPLPNNGSWSRVMCMLKDPASSAPGAPPCACALVTVLLVLLAILA val_WT_idx003144 val +phenylacetic acid Cc1ncc(CO)c(C=O)c1O MMRYPEHADPVITLTAGPVNAYPEVLRGLGRTVLYDYDPAFQLLYEKVVDKAQKAMRLSNKPVILHGEPVLGLEAAAASLISPDDVVLNLASGVYGKGFGYWAKRYSPHLLEIEVPYNEAIDPQAVADMLKAHPEITVVSVCHHDTPSGTINPIDAIGALVSAHGAYLIVDAVSSFGGMKTHPEDCKADIYVTGPNKCLGAPPGLTMMGVSERAWAKMKANPLAPRASMLSIVDWENAWSRDKPFPFTPSVSEINGLDVALDLYLNEGPEAVWARHALTAKAMRAGVTAMGLSVWAASDSIASPTTTAVRTPDGVDEKALRQAARARYGVVFSSGRGETLGKLTRIGHMGPTAQPIYAIAALTALGGAMNAAGRKLAIGKGIEAALAVIDADA val_WT_idx009356 val +udp-n-acetyl-d-glucosamine O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO MIIGTYRLQLNKKFTFYDVIENLDYFKELGVSHLYLSPILKARPGSAHGYDVVDHSEINEELGGKEGYFTLVKEAKSRGLGIIQDIVPNHMAIHHTNWRLMDLLKNWKNSKYYNYFDHYDDNKIILPILEDELDTVIDKGLIKVQKDKIEYRGFILPINDEGVEFLKKINCFDNSCLKKEDIKKLLLMQYYRLTYWKKDYPNYRRFFAVNDLIAVRVELDEVFRESHEIIGKLLVDGLRIDHIDGLYNPKEYLDKLRQLVGNDKIIYVEKILSINEKLRDDWKVDGTTGYDFLNYVNMLLVDGSGEEELTKFYENFIGRKINIDELIIQSKKLVANQLFKGDIERLSKLLNVNYDYLVDFLACMKKYRTYLPYEDINGIRECDKEGKLKDEKGIMRLQQYMPAIYAKGYEDTTLFIYNRLISLNEVGSDLRRFSLSIDDFHNFNQSRVNTISMNTLSTHDTKFSEDVRARISVLSEIPKEWEERVIYWHDLLRPNIDKNDEYRFYQTLVGSYEGFDNKERIKNHMIKVIREAKVHTTWENPNIEYENKVLDFIDEAFENSNFRNDFESFEKKIVYFGYMKSLVATTLKFLSPGVPDIYQGTEVWRFLLTDPDNRMPVDFKKLRELLNNLTEKNLELSDPRVKMLYVKKLLQLRREYSLNDYKPLPFGFQRGKVTVLFSPIVTREVKEKISIRQKSVDWIRNEEISSGVYNLSELIGEHRVVILTEKVGELPI val_MD_idx008941 val +nadph O=C(O)Cc1ccccc1 MPVKTPSPGDLEPIEKASQDELRALQLERLKWSVRHAYENVPHYRKAFDAKGVHPDDLKSLADLAKFPFTAKGDLRDNYPFGMFAVPREKVARVHASSGTTGKPTVVGYTLKDIDTWATVVARSIRASGGRAGDMVHIAYGYGLFTGGLGAHYGAEKLGCTVVPMSGGQTEKQIQLIQDFKPDIIMVTPSYMLTVLDEMERMGIDPHQTSLKVGIFGAEPWTQAMRAAMEARAGIDAVDIYGLSEVMGPGVANECIEAKDGPVIWEDHFYPEIIDPHTGEVLPDGSEGELVFTTLTKEAMPVIRYRTRDLTRLLPPTARSMRRMAKITGRSDDMLIIRGVNLFPTQVEELICKNPKLAPQYLLEVDKDGHMDTLTVKVEINPEANVGRHPEQKEALAKELQHDIKTFIGVSAKVHVCEPFAIERVTIGKAKRVVDRRPKE val_WT_idx004598 val +4-chlorobenzil CC(C)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MSANFTDKNGRQSKGVLLLRTLAMPSDTNANGDIFGGWIMSQMDMGGAILAKEIAHGRVVTVAVESMNFIKPISVGDVVCCYGQCLKVGRSSIKIKVEVWVKKVASEPIGERYCVTDAVFTFVAVDNNGRSRTIPRENNQELEKALALISEQPL val_WT_idx010675 val +testosterone O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1 MAEKPKLHYFNARGRMESTRWLLAAAGVEFEEKFIKSAEDLDKLRNDGYLMFQQVPMVEIDGMKLVQTRAILNYIASKYNLYGKDIKERALIDMYIEGIADLGEMILLLPVCPPEEKDAKLALIKEKIKNRYFPAFEKVLKSHGQDYLVGNKLSRADIHLVELLYYVEELDSSLISSFPLLKALKTRISNLPTVKKFLQPGSPRKPPMDEKSLEEARKIFRF val_WT_idx002370 val +atp CCC(O)C(=O)[O-] MNNNDIEYNAPSEIKYIDVVNTYDLEEEASKVVPHGGFNYIAGASGDEWTKRANDRAWKHKLLYPRLAQDVEAPDTSTEILGHKIKAPFIMAPIAAHGLAHTTKEAGTARAVSEFGTIMSISAYSGATFEEISEGLNGGPRWFQIYMAKDDQQNRDILDEAKSDGATAIILTADSTVSGNRDRDVKNKFVYPFGMPIVQRYLRGTAEGMSLNNIYGASKQKISPRDIEEIAGHSGLPVFVKGIQHPEDADMAIKRGASGIWVSNHGARQLYEAPGSFDTLPAIAERVNKRVPIVFDSGVRRGEHVAKALASGADVVALGRPVLFGLALGGWQGAYSVLDYFQKDLTRVMQLTGSQNVEDLKGLDLFDNPYGYEY val_WT_idx006095 val +cephapirin NC(=O)c1ccc([N+](=O)[O-])cc1 MGIKLPTLEDLREISKQFNLDLEDEELKSFLQLLKLQLESCERLDSLPDYTPRVKYQRTLGRPPMKEENPYGALVWITSIKGKEEGKLKGKRICIKDNVMIAGIPMLNGSKMLEGFVPHMDATVVSRILDEAGEIVAKTTCEDLCFSGGSHTSYPWPVLNPRNPEYMAGGSSSGSAVAVASGYCDMAVGGDQGGSIRIPSSWVGIYGLKPTHGLVPYTGAFSIEPTLDHLGPMANTVKDVALLLEVIAGRDELDSRQPDSLPPPPVKPYSKLIDGDVKDMKVGIVKEGFNWSNSEKDVDELVLDSAKKLEDYGIKVEDTSIPLHRMGLDIWTPIAIEGATATMILGSGVGWGRKGLFETQIADFFGNSLKSRARDLPNTVKGVLMLGYLMIKMYNNRYYAKARNLSIVLKEAYDSALRKYDALIMPTTPMKAMRYKSEPGFDEYFIMALGMINNTAPFDVTGHPAMNIPVGYSNGLPVGLMIIGRHFEEDKVLKLANVFERIKK val_MD_idx007346 val +1-acenaphthenol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MVIMEGFKIAMKVIDEIDKKIKPLIGWEKADEVVKIGADGTPTKRIDVIAENMAINILEKFSGGILISEEIGLKVVGDELEYIFILDPIDGTYNALKSIPIYSTSIAVAKIKGEDKKLIRENINNIDWIKSFIANKYTINDLYVGIVKNLATGDLYYAIKGEGSFLEKDGEKIKIETKNIKDLKEASVGLFVYGLSNDLLEFLKERKVRRVRLFGSMALEMCYVVSGALDAYINVNENSRLCDIAGAYVICREGNAIVTNKNGKPLNMKLHLMERTSLIVSNKYLHKKLIALFGNRWIIKPVKFGIVVREDKEEAINLAIEICKYLKDKNIPFCVEDFLRERVGGDKFDISAISHIIAIGGDGTILRASRLVNGETIPIIAVNMGKVGFLAEFCKDEVFEIIDKVIYGEYEIEKRSKLSCKIIKDNRVIKTPSALNEMVVITKNPAKILEFDVYVNDTLVENVRADGIIVSTPTGSTAYSLSAGGPIVEPNVDCFIISPICPFKLSSRPLVISASNRIKLKLKLEKPALLVIDGSVEYEINKDDELIFEKSDSYAYFVKGQSFYNKLSRCLGIK val_WT_idx009688 val +l-noradrenaline N[C@@H](Cc1ccccc1)C(=O)O MNDRADFVVPDITTRKNVGLSHDANDFTLPQPLDRYSAEDHATWATLYQRQCKLLPGRACDEFMEGLERLEVDADRVPDFNKLNQKLMAATGWKIVAVPGYIPDDVFFEHLANRRFPVTWWLREPHQLDYLQEPDVFHDLFGHVPLLINPVFADYLEAYGKGGVKAKALGALPMLARLYWYTVEFGLINTPAGMRIYGAGILSSKSESIYCLDSASPNRVGFDLMRIMNTRYRIDTFQKTYFVIDSFKQLFDATAPDFAPLYLQLADAQPWGAGDVAPDDLVLNAGDRQGWADTEDV val_MD_idx003777 val +spermidine C[C@H](N)C(=O)O MLEQPIGVIDSGVGGLTVAKEIMRQLPKENIIYVGDTKRCPYGPRPEEEVLQYTWELTNYLLENHHIKMLVIACNTATAIALDDIQRSVGIPVVGVIQPGARAAIKVTDNQHIGVIGTENTIKSNAYEEALLALNPDLKVENLACPLLVPFVESGKFLDKTADEIVKTSLYPLKDTSIDSLILGCTHYPILKEAIQRYMGEHVNIISSGDETAREVSTILSYKGLLNQSPIAPDHQFLTTGARDQFAKIADDWFGHEVGHVECISLQEPIKR val_WT_idx013370 val +trans,trans-farnesyl diphosphate NCCCC[C@@H](N)C(=O)O MVEAIHRSTRIEFSKSSLAYNVQYTKQVSGAKTLWLAVKSNAYGHGLLQVSKIARECGVDGLAVSVLDEGIAIRQAGIDDFILILGPIDVKYAPIASKYHFLTTVSSLDWLKSADKILGKEKLSVNLAVDTGMNRIGVRSKKDLKDEIEFLQEHSDHFSYDGIFTHFASSDNPDDHYFQRQKNRWYELIDGLIMPRYVHVMNSGAAMYHSKELPGCNSIARVGTVVYGVEPSEGVLGPIDKLKPVFELKSALTFVKKIPAGEGISYGSKFVTSRDTWIGTLPIGYGDGWLAEYQDFQLLIDGQKCRQVGQIAMDQMMVALPHEYPIGTEVTLIGKSGKYENTLYDLHKHSGVPPYKITVAFSDRLKRMVVD val_MD_idx008615 val +nadh CCCCCCCCCCBr MAHLTKEYYEPFHHDVILGGKRWHYLDIPPEGKDNGRVLVLVHGFPDFWYGWRHQIPVFRKRGHRIILPTLMGFPGSEVPEPPAMEEFEENEDGINIYTELGQEDDCRELHFYGFKFFADCMAELLKKLNIKSATFLGHDWGAHYVPKVWAYHPEIVDAISSACWYYQVPEPEWVPLTDFSDKWPTTKYQLQFGGDAVNNIGPGMIPFFLRRSYTVGANFDGEPDPEAPMHMTEEEFAVYEEHFSKEKRSLAGPFTYYRSRKLNWEQDKENFLDKGATKKDLTVNVPYLYIGSTNDIALIPEMSMHLDEYVEKGKLTREHVPTSHWALFEAPDQINKIYVDWLDKLDKTSKL val_WT_idx012539 val +nadp+ O=C([O-])C(=O)C[C@H](O)[C@@H](O)C(=O)[O-] MDALELKNIVSDGLLSFPVTDFDQNGDFNAASYAKRLEWLAPYGASALFAAGGTGEFFSLTGDEYSDVIKTAVDACKGSVPIIAGAGGPTRQAILQAQEAERLGAHGILLMPHYLTEASQEGLVEHVKQVCNAVNFGVIFYNRSVSKLNVDSLQQLVESCPNLIGFKDSSGQIDMMTEVVQTLGDRLSYLGGLPTAEIFAAPYKALGSPVYSSAVFNFIPKTAMEFYNALRNDDFATTQRLIRDFFLPLIKIRNRKSGYAVSMVKAGAKIVGHDAGPVRPPLSDLTPQDYEDLAALIATLGPQ val_WT_idx004168 val +alpha-d-glucose 1-phosphate CC(O)=N[C@@H](CCC(=O)O)C(=O)O MNDLIKDLGSEVRANVLAEALPWLQHFRDKIVVVKYGGNAMVDDDLKAAFAADMVFLRTVGAKPVVVHGGGPQISEMLNRVGLQGEFKGGFRVTTPEVMDIVRMVLFGQVGRDLVGLINSHGPYAVGTSGEDAGLFTAQKRMVNIDGVPTDIGLVGDIINVDASSLMDIIEAGRIPVVSTIAPGEDGQIYNINADTAAGALAAAIGAERLLVLTNVEGLYTDWPDKSSLVSKIKATELEAILPGLDSGMIPKMESCLNAVRGGVSAAHVIDGRIAHSVLLALLTMGGIGTMVLPDVFDRENYPEGTVFRKDDKDGEL val_MD_idx006325 val +d-tryptophan COc1cc(CO)ccc1O MSKTQEFRPLTLPPKLSLSDFNEFIQDIIRIVGSENVEVISSKDQIVDGSYMKPTHTHDPHHVMDQDYFLASAIVAPRNVADVQSIVGLANKFSFPLWPISIGRNSGYGGAAPRVSGSVVLDMGKNMNRVLEVNVEGAYCVVEPGVTYHDLHNYLEANNLRDKLWLDVPDLGGGSVLGNAVERGVGYTPYGDHWMMHSGMEVVLANGELLRTGMGALPDPKRPETMGLKPEDQPWSKIAHLFPYGFGPYIDGLFSQSNMGIVTKIGIWLMPNPRGYQSYLITLPKDGDLKQAVDIIRPLRLGMALQNVPTIRHILLDAAVLGDKRSYSSRTEPLSDEELDKIAKQLNLGRWNFYGALYGPEPIRRVLWETIKDAFSAIPGVKFYFPEDTPENSVLRVRDKTMQGIPTYDELKWIDWLPNGAHLFFSPIAKVSGEDAMMQYAVTKKRCQEAGLDFIGTFTVGMREMHHIVCIVFNKKDLIQKRKVQWLMRTLIDDCAANGWGEFRTHLAFMDQIMETYNWNNSSFLRFNEVLKNAVDPNGIIAPGKSGVWPSQYSHVTWKL val_MD_idx003394 val +nad+ C[N+](C)(C)CC=O MAFPIPARQLFIDGEWREPIKKNRIPVINPSTEEIIGDIPAATAEDVEVAVVAARRAFRRNNWSATSGAHRATYLRAIAAKITEKKDHFVKLETIDSGKPFDEAVLDIDDVASCFEYFAGQAEALDGKQKAPVTLPMERFKSHVLRQPLGVVGLISPWNYPLLMATWKIAPALAAGCTAVLKPSELASVTCLEFGEVCNEVGLPPGVLNILTGLGPDAGAPLVSHPDVDKIAFTGSSATGSKVMASAAQLVKPVTLELGGKSPIVVFEDVDIDKVVEWTIFGCFWTNGQICSATSRLLVHESIAAEFVDKLVKWTKNIKISDPFEEGCRLGPVISKGQYDKIMKFISTAKSEGATILYGGSRPEHLKKGYYIEPTIVTDISTSMQIWKEEVFGPVLCVKTFSSEDEAIALANDTEYGLAAAVFSNDLERCERITKALEVGFVWVNCSQPCFVQAPWGGIKRSGFGRELGEWGIQNYLNIKQVTQDISDEPWGWYKSP val_MD_idx004075 val +butanoyl-coa O=C[C@H](O)[C@H](O)[C@@H](O)CO MVIKESFEIARQVYEKWGINIEEVLENLQQASISHPLLAGDDVKRFEADASELSGGIDVTGNYPGKQEMLKNKAGFRESAVINSRKTSTYTPIMQKTNGEKVERRSVRTETFGKLGNWGKKNGYRAGFKSYLFSHEKQQMDGRGLFRIRELENLGSTHCIRSRRIGEYLARAGHMLTIYDPDAIRRSKRPIDSKEAIKRIMDKIFSVEINEKYNLDAVESKLFGIGSESFVVGSHEFYLGYALQNNKIYLLDTGHFHPTETVSNKISSILLYSDRLALHVSRPVRWDSDHVVILDDELREIALEIVRNDALHKVLIGLDFFDASINRLAAWVIGTRNMIKALLYAMLMPHEYLKQLQEKGNFTERLAVMEEFKTYPFGAIWDYYCEKMNVPVREEWLKEIQKYEEEVLTKRL val_WT_idx013576 val +ethanol OO MGTQPARKLRNRVFPHPHNHRKEKPMANDQVPASKCPVMHGANTTGQNGNLNWWPNALNLDILHQHDRKTNPMDDGFNYAEAFQQLDLAAVKQDLHHLMTDSQSWWPADWGHYGGLMIRMAWHAAGTYRIADGRGGAATGNQRFAPLNSWPDNVNLDKARRLLWPIKKKYGNKLSWGDLIILAGTMAYESMGLKVYGFAGGREDIWHPEKDIYWGAEKEWLASSDHRYGSEDRESLENPLAAVQMGLIYVNPEGVDGHPDPLCTAQDVRTTFARMAMNDEETVALTAGGHTVGKCHGNSKAELIGPEPEGADVVEQGLGWHNQNGKGVGRETMSSGIEGAWTTHPTQWDNGYFYMLFNHEWELKKSPAGAWQWEPVNIKEEDKPVDVEDPNIRHNPIMTDADMAMIKDPIYRQISERFYREPDYFAEVFAKAWFKLTHADLGPKSRYLGPDVPQEDLIWQDPIPPVDYTLSEGEIKELEQQILASGLTVSELVCTAWDSARTFRSSDYRGGANGARIRLEPQKNWPGNEPTRLAKVLAVLENIQANFAKPVSLADLIVLGGGAAIAKAALDGGIEVNVPFLPGRGDATQAMTDAESFTPLEPIHDGYRNWLKQDYAVSPEELLLERTQLMGLTAPEMTVLIGGMRVLGTNHGGTKHGVFTDRVGVLSNDFFVNLTDMAYQWRPAGNNLYEIGDRQTGEVKWTATKVDLVFGSNSILRSYAEVYAQDDNREKFVRDFVAAWTKVMNADRFDLPRG val_MD_idx000472 val +nad+ CC(C)(O/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12)c1csc(=N)[nH]1)C(=O)[O-] MLKVISSLLFYMTASLMAVASPLAHSGESRGEYPTVSEIPVGEVRLYQIDDGVWSHIATHTFDGVVYPSNGLIVRDGDELLLIDTAWGTKNTVALLAEIEKQIGLPVTRSVSTHFHDDRVGGVDALRAAGVATYASPSTRRLAEAEGNEVPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSANVLYGGCAVLELSRTSAGNVADADLAEWPGSVERIQQHYPEAEVVIPGHGLPGGLDLLQHTANVVKAHTNRSVAE val_WT_idx011990 val +nad+ C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12 MKKLFVLCIFLFLSITASGEVLPDLKIEKLEEGVYLHTSFEEVSGWGVVTKHGLVVLVNNDAYLIDTPFTNKDTEKLVAWFVGRGFTIKGSVSSHFHSDSTGGIEWLNSQSIPTYASELTNELLKKNGKVQATNSFSGVSYWLVKNKIEIFYPGPGHTQDNVVVWLPENKILFGGCFVKPDGLGNLDDANLKAWPKSAKILMSKYGKAKLVVSGHSEIGNASLLKLTWEQAVKGLKESKKPLLPSN val_WT_idx012103 val +l-arginine C[C@H](O)[C@H](N)C(=O)O MRYIDLRSDTVTQPTDAMRQCMLHAEVGDDVYGEDPGVNALEAYGADLLGKEAALFVPSGTMSNLLAVMSHCQRGEGAVLGSAAHIYRYEAQGSAVLGSVALQPVPMQADGSLALADVRAAIAPDDVHFTPTRLVCLENTHNGKVLPLPYLREMRELVDEHGLQLHLNGARLFNAVVASGHTVRELVAPFDSVSICLSKGLGAPVGSLLVGSHAFIARARRLRKMVGGGMRQAGILAQAGLFALQQHVVRLADDHRRARQLAEGLAALPGIRLDLAQVQTNMVFLQLTSGESAPLLAFMKARGILFSGYGELRLVTHLQIHDDDIEEVIDAFTEYLGA val_MD_idx008099 val +dibekacin OCC1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O MKHGIYYAYWEQEWAADYKRYVEKAAKLGFDILEVGAAPLPDYSAQEVKELKKCADDNGIQLTAGYGPAFNHNMGSSDPKIREEALQWYKRLFEVMAGLDIHLIGGALYSYWPVDFATANKEEDWKHSVEGMQILAPIASQYGINLGMEVLNRFESHILNTSEEGVKFVTEVGMDNVKVMLDTFHMNIEESSIGDAIRHAGKLLGHFHTGECNRMVPGKGRTPWREIGDALREIEYDGTVVMEPFVRMGGQVGSDIKVWRDISKGAGEDRLDEDARRAVEFQRYMLEWK val_WT_idx013512 val +l-malate Cl.N=C(N)N MPPKVTSELLRQLRQAMRNSEYVTEPIQAYIIPSGDAHQSEYIAPCDCRRAFVSGFDGSAGTAIITEEHAAMWTDGRYFLQAAKQMDSNWTLMKMGLKDTPTQEDWLVSVLPEGSRVGVDPLIIPTDYWKKMAKVLRSAGHHLIPVKENLVDKIWTDRPERPCKPLLTLGLDYTGISWKDKVADLRLKMAERNVMWFVVTALDEIAWLFNLRGSDVEHNPVFFSYAIIGLETIMLFIDGDRIDAPSVKEHLLLDLGLEAEYRIQVHPYKSILSELKALCADLSPREKVWVSDKASYAVSETIPKDHRCCMPYTPICIAKAVKNSAESEGMRRAHIKDAVALCELFNWLEKEVPKGGVTEISAADKAEEFRRQQADFVDLSFPTISSTGPNGAIIHYAPVPETNRTLSLDEVYLIDSGAQYKDGTTDVTRTMHFGTPTAYEKECFTYVLKGHIAVSAAVFPTGTKGHLLDSFARSALWDSGLDYLHGTGHGVGSFLNVHEGPCGISYKTFSDEPLEAGMIVTDEPGYYEDGAFGIAIENVVLVVPVKTKYNFNNRGSLTFEPLTLVPIQTKMIDVDSLTDKECDWLNNYHLTCRDVIGKELQKQGRQEALEWLIRETQPISKQH val_MD_idx001867 val +cefotaxime N#Cc1cccnc1 MLGKIMLNYTKNIRAAAAQISPVLFSQQGTMEKVLDAIANAAKKGVELIVFPETFVPYYPYFSFVEPPVLMGKSHLKLYQEAVTVPGKVTQAIAQAAKTHGMVVVLGVNEREEGSLYNTQLIFDADGALVLKRRKITPTYHERMVYGQGDGAGLRTVDTTVGRLGALACWEHYNPLARYALMAQHEQIHCGQFPGSMVGQIFADQMEVTMRHHALESGCFVINATGWLTAEQKLQITTDEKMHQALSGGCYTAIISPEGKHLCEPIAEGEGLAIADLDFSLIAKRKRMMDSVGHYARPDLLQLTLNNQPWSALEANPVTPNAIPAVSDPELTETIEALPNNPIFSH val_MD_idx007573 val +l-methionine CC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)[C@H](N)c3ccccc3)[C@H]2SC1 MARFINLETESMKQHLLSAAILAACAGVGAAPAHAQSQPQSQPSPDRRRSAPAAGQVTIRRDGYGMPHVYANTVYGIFYGYGYAVAQDRLFQMEMARRSTQGQVAEVLGEKMVAFDKSIRGNFSPERIQRQLAALPASERQILDGYAAGMNAWIARVRAEPGTLMPKEFNDLQFQPSDWTPYDVAMVFVGTMANRFSDANSEIDNLALLTALRDKHGEARAMQIFNQLRWMTDSRALTTVPEEEGVYQPATYQPATARAPAKLSYALPRYDGTPPMLERVARDPQTRGVLQDAPADAPARLLAQFAQSGQPGIAGFPTTSNMWIVGREHAKDARSILLNGPQFGWWNPAYTYGIGLHGAGYDVVGNTPFAYPSILFGHNAHVTWGSTAGFGDDVDIYAEKLDPADRTRYFHNGEWKTMEKRTELIQVKDGKPVLMDVYRTVHGIVTKFDDKQHVAYAKARAWEGFELQSLMAWTHKTQARNWDQWKQQAARHALTINWYYADDRGNIGYAHTGFYPKRKPGHDPRLPVPGTGEMDWDGMLPFATNPQVYNPRQGYIANWNNQPMRGYPSTDLFAIVWGQADRYAEIETRMKAMTADGGKISAQQMWDLIRTTSYADVNRRHFLPFLQRAVAGLPADDARARLVADLSTWDGMGTSDKQPGYYDNAGSAVMDAWLRAMLRSTLADEMPADFFKWYSATGYPTPATPATGSLNLTVGVKVLFNALAGPNAGVPQPYDFFNGKRPEAVSLAALDEALAALQKAYGQDPAAWRIPAPPMVFAPKNFLGVPQADDKAVLSFSATQNRGTENNMTVFDGKGVRAVDVVAPGQSGFVAPDGTPSVHTRDQFDLYNHFGSKRVWFTDVEVRANTKSVETLRY val_WT_idx011590 val +nad+ C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12 MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGDCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGSMLKDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP val_MD_idx001889 val +nadph C=C(C)[C@@H]1CC[C@](C)(O)C(=O)C1 MQTIPSTTETAADFDAVIXGAGFXGLYALHR val_WT_idx001316 val +3-acetylpyridine-adenine dinucleotide N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1 MATTHLDVCAVVPAAGFGRKMQTECPKQYLSIGNQTILEHSVYALLAHPRVKRVVIAISPGDSRFAQLPLANHPQITVVDGGDERADSVLAGLKAAGDAQWVLVHDAARPCLHQDDLARLLALSETSRTGGILAAPVRDTMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGAAITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT val_MD_idx001621 val +l-cysteine O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MGDVIVLYAAPGMGHVISMVELGKLILHRYGPHKFSITILYTCGSFFDTPSIPAYIRRISHSHPSISFRQFPRVTNKITQNISGTAIVVDFVRQNDPHVRRALQDISKSAVVRAFIIDLVCTSAMTISKEFDIPTYYFYTSGAAALGAFLYFPKIHEQTTQSFKDLTDTVIEFPGRKSPLKAIHMIEPLLDRDDPAYWDFLSFCSDLPKSKGIIVNTFEELEPPAVLHAIAEGLCVPDGPTSPVYYVGPLIDEEKVSGNDAAAAEEDCLSWLDKQPSRSVVFLCFGSRGSLPAIQLKEIAKALEASGQRFLWVVKKPPVDEKTKQVLGVDDFDLEGVLPEGFLERTKDRGMVVKSWAPQAEVLKKESVGGFVTHCGWNSVLEAVVAGVPMIAWPLYAEQHLNRNVMATDMEIAIAVEQRDEEDGFVSGEELERRVRELMESEEGRVLRERSKKIGEMAMAALGENGSSTRNLVNFVNSLT val_WT_idx008825 val +d-fructose 1-phosphate C=COC(C)=O MAGSTEFVVRSLERVMVAPSQPSPKAFLQLSTLDNLPGVRENIFNTLLVYNASDRVSADPAKVIRQALSKVLVYYSPFAGRLRKKENGDLEVECTGEGALFVEAMADTDLSVLGDLDDYSPSHEQLLFCLPPDTDIEDIHPLVVQVTRFTCGGFVVGMSFCHGICDGLGAGQFLIAMGEMARGEIKPSSEPIWKRELLKPEDPLYRFQYYHFRLIRPPSTFGKIVQGSLVITSETINCIKQCLREESKEFCSAFEVVSALAWIARTRALQIPHSENVKLIFAMDMRKLFNPPLSKGYYGNFVGTVCAMDNVKDLLSGSLLRVVRIIKKAKVSLNEHFTSTIVTPRSGSDESVNYENIVGFGDRRRLGFDEVDFGWGHADNVSLMQHGLKDVSVVQSYFLFIRPPKNNPDGIKILSFMPPSIVKSFKFEMETMTNKYVTKP val_WT_idx008236 val +carbenicillin O=C(O)[C@H]1NCC[C@@H]1O MIRMTLDEVRELAVRILRRHAFSEAHVQAVADTLVAGERDECASHGIWRLLGCIATLKAGKVSADAEPELHDIAPGLLRVDAHGGFSQCAFRLGLPHLLEKARSQGIAAMAVNRCVHFSALWVEVEALTEAGLVALATTPSHAWVAPAGGRKPIFGTNPIAFGWPRPDGPPFVFDFATSAVARGEIQLHERAGKPIPLGWGVDEQGEPTTDASAALRGAMLTFGGHKGSALAAMVELLAGPLIGDLTSAESLAYDEGSRSSPYGGELLIAIDPRRMLGASAEEHLARAETLFEGIVEQGARLPSQRRFEARERSARDGVTIPEALHRELLALLE val_WT_idx007733 val +d-phenylalanine CC(=O)CC(=O)[O-] MKQQEVRQRAFAMPLTSPAFPPGPYRFVNREYMIITYRTDPAAIEAVLPEPLQMAEPVVRYEFIRMPDSTGFGDYSESGQVIPVTFRGERGSYTLAMFLDDQPPLAGGRELWGFPKKAGKPRLEVHQDTLVGSLDFGPVRIATGTMGYKYEALDRSALLASLAEPNFLLKIIPHVDGSPRICELVRYHTTDVAIKGAWSAPGSLELHPHALAPVAALPVLEVLSARHFVCDLTLDLGTVVFDYLRQ val_WT_idx012706 val +nh4+ Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](O)[C@H]1O MVSRKRGGGGGVAMAVAMLLAAASASRPSSSLEGFQPLSKIAVHKATVDLHGSAFVSATPALLGDQGEDTEWVTVKYGWANPSADDWIAVFSPADFISGSCPNPSRYPDEPLLCTAPIKYQFANYSANYVYWGKGSIRFQLINQRYDFSFALFTGGLENPKLVAVSEAISFKNPKAPVYPRLAQGKSYDEMTVTWTSGYDISEAYPFVEWGMVVAGAAAPTRTAAGTLTFNRGSMCGEPARTVGWRDPGFIHTAFLRDLWPNKEYYYKIGHELSDGSIVWGKQYTFRAPPFPGQNSLQRIIVFGDMGKAERDGSNEFANYQPGSLNTTDRLVEDLDNYDIVFHIGDLPYANGYISQWDQFTAQVAPITAKKPYMIASGNHERDWPNTGGFFDVKDSGGECGVPAETMYYYPAENRANFWYKVDYGMFRFCIADSEHDWREGTDQYKFIEQCLSTVDRKHQPWLIFAAHRVLGYSSNWWYADQGSFEEPEGRESLQRLWQRHRVDVAFFGHVHNYERTCPMYQSQCVSGERRRYSGTMNGTIFVVAGGGGSHLSDYTSAIPKWSVFRDRDFGFVKLTAFNHSSLLFEYKKSSDGKVYDSFTVERDYRDVLSCVHDSCLPTTLAS val_WT_idx012477 val +l-aspartate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MTEPIFMVGARGCGKTTVGRELARALGYEFVDTDIFMQHTSGMTVADVVAAEGWPGFRRRESEALQAVATPNRVVATGGGMVLLEQNRQFMRAHGTVVYLFAPAEELALRLQASPQAHQRPTLTGRPIAEEMEAVLREREALYQDVAHYVVDATQPPAAIVSELMQTMRLPAA val_MD_idx006171 val +1,2-dibromoethane O=C(c1ccccc1)C(O)c1ccccc1 MAMITGGELVVRTLIKAGVEHLFGLHGAHIDTIFQACLDHDVPIIDTRHEAAAGHAAEGYARAGAKLGVAGHGGRGIYQCGHAHCQRLAGSQGRCIPHPGSGALRDDETNTLQAGIDQVAMAAPITKWAHRVMATEHIPRLVMQAIRAALSAPRGPVLLDLPWDILMNQIDEDSVIIPDLVLSAHGARPDPADLDQALALLRKAERPVIVLGSEASRTARKTALSAFVAATGVPVFADYEGLSMLSGLPDAMRGGLVQNLYSFAKADAAPDLVLMLGARFGLNTGHGSGQLIPHSAQVIQVDPDACELGRLQGIALGIVADVGGTIEALAQATAQDAAWPDRGDWCAKVTDLAQERYASIAAKSSSEHALHPFHASQVIAKHVDAGVTVVADGALTYLWLSEVMSRVKPGGFLCHGYLGSMGVGFGTALGAQVADLEAGRRTILVTGDGSVGYSIGEFDTLVRKQLPLIVIIMNNQSWGATLHIQQLAVGPNRVTGTRLENGSYHGVAAAFGADGYHVDSVESFSAALAQALAHNRPACINVAVALDPIPPEELILIGMDPFA val_MD_idx008046 val +d-alanine OC1OC[C@@H](O)[C@H](O)[C@@H]1O MSVQPTPADHFTFGLWTVGWTGADPFGVATRKNLDPVEAVHKLAELGAYGITFHDNDLIPFDATEAEREKILGDFNQALKDTGLKVPMVTTNLFSHPVFKDGGFTSNDRSIRRFALAKVLHNIDLAAEMGAETFVMWGGREGSEYDGSKDLAAALDRMREGVDTAAGYIKDKGYNLRIALEPKPNEPRGDIFLPTVGHGLAFIEQLEHGDIVGLNPETGHEQMAGLNFTHGIAQALWAEKLFHIDLNGQRGIKYDQDLVFGHGDLTSAFFTVDLLENGFPNGGPKYTGPRHFDYKPSRTDGYDGVWDSAKANMSMYLLLKERALAFRADPEVQEAMKTSGVFELGETTLNAGESAADLMNDSASFAGFDAEAAAERNFAFIRLNQLAIEHLLGSR val_WT_idx004406 val +nad+ CC(C)=CCC/C(C)=C/C=O MSTGTFVVSQPLNYRGGARVEPADASGTEKAFEPATGRVIATFTCSGEKEVNLAVQNAKAAFKIWSQKSGMERCRILLEAARIIREREDEIATMECINNGKSIFEARLDIDISWQCLEYYAGLAASMAGEHIQLPGGSFGYTRREPLGVCVGIGAWNYPFQIASWKSAPALACGNAMVFKPSPFTPVSALLLAEIYSEAGVPPGLFNVVQGGAATGQFLCQHPDVAKVSFTGSVPTGMKIMEMSAKGIKPVTLELGGKSPLIIFSDCDMNNAVKGALMANFLTQGQVCCNGTRVFVQKEILDKFTEEVVKQTQRIKIGDPLLEDTRMGPLINRPHLERVLGFVKVAKEQGAKVLCGGDIYVPEDPKLKDGYYMRPCVLTNCRDDMTCVKEEIFGPVMSILSFDTEAEVLERANDTTFGLAAGVFTRDIQRAHRVVAELQAGTCFINNYNVSPVELPFGGYKKSGFGRENGRVTIEYYSQLKTVCVEMGDVESAF val_WT_idx001543 val +mn2+ Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MAELNFKAIEEKWQKRWLEAKIFEPNIRDKPKEKKFYITVAFPYLSGHLHVGHARTYTIPDVIARFKRMQGYNVLFPMAWHITGSPIVGIAERIKNRDPKTIWIYRDVAKVPEEILWTFEDPINIVKYFMKAAKETFIRAGFSVDWSREFYTTSLFPPFSKFIEWQFWKLKEKGYIVKGAHRVRWDPVVGTPLGDHDLMEGEDVPILDYIIIKFELRENGEVIYLPAATLRPETVYGVTNMWVNPNATYVKAKVRRKDKEETWIVSKEAAYKLSFQDREIEVIEEFKGEKLIGKYVRNPVSGDEVIILPAEFVDPDNATGVVMSVPAHAPFDHVALEDLKRETEILEKYDIDPRIVENITYISLIKLEGYGDFPAVEEVNKLGIKSQKDKEKLEQATKTIYKAEYHKGIFKVPPYEGKPVQEVKEAIAKEMLEKGIAEIMYEFAEKNVISRFGNRAVIKIIHDQWFIDYGNPEWKEKARKALERMKILPETRRAQFEAIIDWLDKKACARKIGLGTPLPWDPEWVIESLSDSTIYMAYYTISRHINKLRQEGKLDPEKLTPEFFDYIFLEEFSEDKEKELEKKTGIPAEIIHEMKEEFEYWYPLDWRCSGKDLIPNHLTFFIFNHVAIFREEHWPKGIAVNGFGTLEGQKMSKSKGNVLNFIDAIEENGADVVRLYIMSLAEHDSDFDWRRKEVGKLRKQIERFYELISQFAEYEVKGNVELKDIDRWMLHRLNKAIKETTNALEEFRTRTAVQWAFYSIMNDLRWYLRRTEGRDDEAKRYVLRTLADVWVRLMAPFTPHICEELWEKLGGEGFVSLAKWPEPVEEWWNETIEAEEEFIRSVMEDIKEIIEVAKIENAKRAYIYTAEDWKWKVAEVVSEKRDFKSSMEELMKDSEIRKHGKEVAKIVQKLIKERTFDVKRINEEKALREAKEFMEKELGIEIIINPTEDKGGKKKQAMPLKPAIFIE val_MD_idx009051 val +nadh OC1Cc2cccc3cccc1c23 MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAHVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY val_WT_idx000539 val +atp Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MDIWYGTAAVPKDLDNSAVTIGVFDGVHRGHQKLINATVEKAREVGAKAIMVTFDPHPVSVFLPRRAPLGITTLAERFALAESFGIDGVLVIDFTRELSGTSPEKYVEFLLEDTLHASHVVVGADFTFGENAAGTADSLRQICQSRLTVDVIDLLDDEGVRISSTTVREFLSEGDVARANWALGRHFYVTGPVVRGAGRGGKELGFPTANQYFHDTVALPADGVYAGWLTILPTEAPVSGNMEPEVAYAAAISVGTNPTFGDEQRSVESFVLDRDADLYGHDVKVEFVDHVRAMEKFDSVEQLLEVMAKDVQKTRTLLAQDVQAHKMAPETYFLQAES val_MD_idx006059 val +(-)-menthol Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MDIPSVDVSTATNDGASSRAKGHRSAAPGRRKISDAVYQAELFRLQTEFVKLQEWARHSGARLVVIFEGRDGAGKGGAIKRITEYLNPRVARIAALPAPTDRERGQWYYQRYIAHLPAKGEIVLFDRSWYNRAGVEKVMGFCTPQEYVLFLRQTPIFEQMLIDDGILLRKYWFSVSDAEQLRRFKARRNDPVRQWKLSPMDLESVYRWEDYSRAKDEMMVHTDTPVSPWYVVESDIKKHARLNMMAHLLSTIDYADVEKPKVKLPPRPLVSGNYRRPPRELSTYVDDYVATLIAR val_WT_idx009960 val +nad+ O=C(O[C@H]1Cc2c(O)cc(O)cc2O[C@@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1 MSNRLIFDADWLVPEQVQVAGQAIQYYAARNIQYVQHPVAAIQVLNVFVPAAYLHGSSVNGYQRATAPILMPNTVGGYLPGPADDPQRVTWPTNAGTIQQALKRGYVVVAAGIRGRTTVDKSGQRVGQAPAFIVDMKAAIRYVKYNQGRLPGDANRIITNGTSAGGATSALAGASGNSAYFEPALTALGAAPATDDIFAVSAYCPIHNLEHADMAYEWQFNGINDWHRYQPVAGTTKNGRPKFEPVSGQLTVEEQALSLALKAQFSTYLNQLKLTASDGTHLTLNEAGMGSFRDVVRQLLISSAQTAFDQGTDIHKYAGFVVTGNQVTDLDLSAYLKSLTRMKAVPAFDQLDLTSPENNLFGDATAKAKHFTALAQTRSTVTAQLADAELIQAINPLSYLTTTSSQVAKHWRIRHGAADRDTSFAIPIILAIMLENHGYGIDFALPWDIPHSGDYDLGDLFSWIDGLCQ val_WT_idx010434 val +atp Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSSLARGISRRRTEVATQVEAAPTGLRPNAVVGVRLAALADQVGAALAEGPAQRAVTEDRTVTGVTLRAQDVSPGDLFAALTGSTTHGARHVGDAIARGAVAVLTDPAGVAEIAGRAAVPVLVHPAPRGVLGGLAATVYGHPSERLTVIGITGTSGKTTTTYLVEAGLRAAGRVAGLIGTIGIRVGGADLPSALTTPEAPTLQAMLAAMVERGVDTVVMEVSSHALALGRVDGTRFAVGAFTNLSRDHLDFHPSMADYFEAKASLFDPDSALRARTAVVCIDDDAGRAMAARAADAITVSAADRPAHWRATDVAPTDAGGQQFTAIDPAGVGHHIGIRLPGRYNVANCLVALAILDTVGVSPEQAVPGLREIRVPGRLEQIDRGQGFLALVDYAHKPEALRSVLTTLAHPDRRLAVVFGAGGDRDPGKRAPMGRIAAQLADLVVVTDDNPADEDPTAIRREILAGAAEVGGDAQVVEIADRRDAIRHAVAWARPGDVVLIAGKGHETGQRGGGRVRPFDDRVELAAALEALERRA val_MD_idx009232 val +s-adenosyl-l-methionine CC[N+](=O)[O-] MPIDFHLSASQKGTYQAARSLARNLLMPARQTYLQHPPNSPLRFQSTQPTYAAAVSAGILKGQISPAHGGTGGTLIESAILVEECYSVEPSAALTIFATGLGLTPINLAAGPQHAEFLAPFLSGEGSPLASLVFSEPGGVANALEKGAPGFQTTARLEGDEWVINGEKMWATNCAGWDFKGCDLACVVCRDATTPLEEGQDPENKVMIILVTRADLDRNGEGSFEVLRHVATPGHTSVSGPHVRYTNVRVPTKNVLCPAGQGAKVAFGAFDGSAVLVGAMGVGLMRAAFDAALKFAKEDNRGGAVPLLERQAFADLLSGVKIQTEAARALTWKAAHAMENGPGDYDARRELALAAKVFCSEAAVKACTDVINAVGISAYDLQRPFSDLLNTAVVLPIFNGGNVGIRRRHLQQLMLKPTYDAWSSTYGSFP val_MD_idx004808 val +decanal CC(=N)N1CC[C@H](SC2=C(C(=O)O)N3C(=O)[C@H]([C@@H](C)O)[C@H]3C2)C1 MRVLALSAVFLVASIIGMPAVAKEWQENKSWNAHFTEHKSQGVVVLWNENKQQGFTNNLKRANQAFLPASTFKIPNSLIALDLGVVKDEHQVFKWDGQTRDIATWNRDHNLITAMKYSVVPVYQEFARQIGEARMSKMLHAFDYGNEDISGNVDSFWLDGGIRISATEQISFLRKLYHNKLHVSERSQRIVKQAMLTEANGDYIIRAKTGYSTRIEPKIGWWVGWVELDDNVWFFAMNMDMPTSDGLGLRQAITKEVLKQEKIIP val_WT_idx012130 val +16-oxoestrone O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MNVSFSTSSLSVSNSRTRLISFRETEHGDQKSSEEWKTSTKLEALGSMEGELAHLLSTCKPETLNHNKTELSGFRNLFARFLRAKPTVDWSKIEPLPEGAIRPYKSLGHVVDKELIASQLRKLVVVKLNGGLGTSMGCKGPKSVISVRNDLTFLDLTMQQIQTLNKTYGVDVPLVLMNSFNTNEDTQKVLKKYANVKVSVHTFSQSQYPRINRETLLPIVKSLEADDNECWYPPGHGNFYEAFHNSGLLDKFLADGKEYCFLSNIDNMGATVDLSILNFVLNPSPDQTAPEFLMEVTDKTRADVKGGTLIQYEGRLMLLEIAQVPKDYVDEFKSISKFRIFNTNNLWAKLDAMRKIVVENKLEMEVIVNPKHLDRGLDVIQLETAAGAAIKSFSGAVGVNVPRSRFLPVKKTSDLLLLMSNLYDIDNGSLTLSHQRSFPTTPLVKLGSSFDKVKDYLGRFNGIPDLLELDHLTVSGDVWFGKDVSLKGTVIIIANHGDRIDIPPGSILENKIVSGNLRILEH val_WT_idx010086 val +acetoin C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12 MELPNIMHPVAKLSTALAAALMLSGCMPGEIRPTIGQQMETGDQRFGDLVFRQLAPNVWQHTSYLDMPGFGAVASNGLIVRDGGRVLVVDTAWTDDQTAQILNWIKQEINLPVALAVVTHAHADKMGGMDALHAAGIATYANALSNQLAPQEGMVAAQHSLTFAANGWVEPATAPNFGPLKVFYPGPGHTSDNITVGIDGTDIAFGGCLIKDSKAKSLGNLGDADTEHYAASARAFGAAFPKASMIVMSHSAPDSRAAITHTARMADKLR val_MD_idx001915 val +sarcosine O=C[C@H](O)COP(=O)(O)O MARTFFVGGNFKLNGSKQSIKEIVERLNTASIPENVEVVICPPATYLDYSVSLVKKPQVTVGAQNAYLKASGAFTGENSVDQIKDVGAKWVILGHSERRSYFHEDDKFIADKTKFALGQGVGVILCIGETLEEKKAGKTLDVVERQLNAVLEEVKDWTNVVVAYEPVWAIGTGLAATPEDAQDIHASIRKFLASKLGDKAASELRILYGGSANGSNAVTFKDKADVDGFLVGGASLKPEFVDIINSRN val_WT_idx004348 val +alpha-ketovaline O=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1 MQTLHALLRDIPAPDAEAMARAQQHIDGLLKPPGSLGRLETLAVQLAGMPGLNGTPQVGEKAVLVMCADHGVWDEGVAVSPKIVTAIQAANMTRGTTGVCVLAAQAGAKVHVIDVGIDAEPIPGVVNMRVARGCGNIAVGPAMSRLQAEALLLEVSRYTCDLAQRGVTLFDVGELGMANTTPAAAMVSVFTGSDAKEVVGIGANLPPSRIDNKVDVVRRAIAINQPNPRDGIDVLSKVGGFDLVGMTGVMLGAARCGLPVLLDGFLSYSAALAACQIAPAVRPYLIPSHFSAEKGARIALAHLSMEPYLHMAMRLGEGSGAALAMPIVEAACAMFHNMGELAASNIVLPEGNANAT val_MD_idx005500 val +isocitrate O=C(O)C[C@H](Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)C(=O)O MIERYSRPEMSAIWTDENRFQAWLEVEILACEAWAELGVIPKEDVKVMRENASFDINRILEDEKDTRHEVVAFTRAVSESLGEERKWVHYGLTSTDVVDTALSYLLKQANDILLKDLERFVDIIKEKAKEHKYTVMMGRTHGVHAEPTTFGLKLALWHEEMKRNLERFKQAKAGIEVGKISGAVGTYANIDPFVEQYVCEKLGLKAAPISTQTLQRDRHADYMATLALIATSIEKFAVEIRGLQKSETREVEEFFAKGQKGSSAMPHKRNPIGSENMTGMARVIRGYMMTAYENVPLWHERDISHSSAERIILPDATIALNYMLNRFSNIVKNLTVFPENMKRNMDRTLGLIYSQRVLLALIDTGLTREEAYDTVQPKAMEAWEKQVPFRELVEAEEKITSRLSPEKIADCFDYNYHLKNVDLIFERLGLA val_MD_idx002233 val +h2o2 CC(O)=N[C@@H]1[C@@H](O)C[C@](Oc2ccc3c(C)cc(=O)oc3c2)(C(=O)O)O[C@H]1C(O)[C@H](O)CO MNPNQKIITIGSICLVVGLISLILQIGNIISIWISHSIQTGSQNHTGICNQNIITYKNSTWVKDTTSVILTGNSSLCPIRGWAIYSKDNSIRIGSKGDVFVIREPFISCSHLECRTFFLTQGALLNDKHSNGTVKDRSPYRALMSCPVGEAPSPYNSRFESVAWSASACHDGMGWLTIGISGPDNGAVAVLKYNGIITETIKSWRKKILRTQESECACVNGSCFTIMTDGPSDGLASYKIFKIEKGKVTKSIELNAPNSHYEECSCYPDTGKVMCVCRDNWHGSNRPWVSFDQNLDYQIGYICSGVFGDNPRPEDGTGSCGPVYVDGANGVKGFSYRYGNGVWIGRTKSHSSRHGFEMIWDPNGWTETDSKFSVRQDVVAMTDWSGYSGSFVQHPELTGLDCMRPCFWVELIRGRPKEKTIWTSASSISFCGVNSDTVDWSWPDGAELPFSIDK val_WT_idx003177 val +l-tryptophan CCCO MGHPEEVDVIVCGGGPAGCVVAGRLAYADPTLKVMLIEGGANNRDDPWVYRPGIYVRNMQRNGINDKATFYTDTMASSYLRGRRSIVPCANILGGGSSINSQMYTRASASDWDDFKTEGWTCKDLLPLMKRLENYQKPCNNDTHGYDGPIAISNGGQIMPVAQDFLRAAHAIGVPYSDDIQDLTTAHGAEIWAKYINRHTGRRSDAATAYVHSVMDVQDNLFLRCNARVSRVLFDDNNKAVGVAYVPSRNRTHGGKLHETIVKARKMVVLSSGTLGTPQILERSGVGNGELLRQLGIKIVSDLPGVGEQYQDHYTTLSIYRVSNESITTDDFLRGVKDVQRELFTEWEVSPEKARLSSNAIDAGFKIRPTEEELKEMGPEFNELWNRYFKDKPDKPVMFGSIVAGAYADHTLLPPGKYITMFQYLEYPASRGKIHIKSQNPYVEPFFDSGFMNNKADFAPIRWSYKKTREVARRMDAFRGELTSHHPRFHPASPAACKDIDIETAKQIYPDGLTVGIHMGSWHQPSEPYKHDKVIEDIPYTEEDDKAIDDWVADHVETTWHSLGTCAMKPREQGGVVDKRLNVYGTQNLKCVDLSICPDNLGTNTYSSALLVGEKGADLIAEELGLKIKTPHAPVPHAPVPTGRPATQQVR val_MD_idx003367 val +fad CCCC(=O)C(=O)[O-] MDKLRVAVVGYGNVGRYALEAVQAAPDMELVGVVRRKVLAATPPELTGVRVVTDISQLEGVQGALLCVPTRSVPEYAEAMLRRGIHTVDSYDIHGDLADLRRRLDPVAREHGAAAVISAGLDPGTDSIIRALLEFMAPKGITYTNFGPGMSMGHSVAVKAIPGVRDALSMTIPAGMGVHKRAVYVELEPGADFAEVERAIKTDPYFVRDETRVTQVESVSALMDVGIGVVMERKGVSGATHNQLFRFEMRINNPALTAQVMVAALRAAARQKPGCYTMIEIPVIDYLPGDREAWIRKLV val_MD_idx004345 val +cephaloridine N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O MMEPEEYRERGREMVDYICQYLSTVRERRVTPDVQPGYLRAQLPESAPEDPDSWDSIFGDIERIIMPGVVHWQSPHMHAYYPALTSWPSLLGDMLADAINCLGFTWASSPACTELEMNVMDWLAKMLGLPEHFLHHHPSSQGGGVLQSTVSESTLIALLAARKNKILEMKTSEPDADESCLNARLVAYASDQAHSSVEKAGLISLVKMKFLPVDDNFSLRGEALQKAIEEDKQRGLVPVFVCATLGTTGVCAFDCLSELGPICAREGLWLHIDAAYAGTAFLCPEFRGFLKGIEYADSFTFNPSKWMMVHFDCTGFWVKDKYKLQQTFSVNPIYLRHANSGVATDFMHWQIPLGRRFRSVKLWFVIRSFGVKNLQAHVRHGTEMAKYFESLVRNDPSFEIPAKRHLGLVVFRLKGPNCLTENVLKEIAKAGRLFLIPATIQDKLIIRFTVTSQFTTRDDILRDWNLIRDAATLILSQHCTSQPSPRVGNLISQIRGARAWACGTSLQSVSGAGDDPVQARKIIKQPQRVGAGPMKRENGLHLETLLDPVDDCFSEEAPDATKHKLSSFLFSYLSVQTKKKTVRSLSCNSVPVSAQKPLPTEASVKNGGSSRVRIFSRFPEDMMMLKKSAFKKLIKFYSVPSFPECSSQCGLQLPCCPLQAMV val_MD_idx007822 val +nadph N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MASVESNPKPFSLGPYQVSEDCGFLLKEPLQELPPHYQPWMDIARHIPELVQSHELRSEIYKMPMLSSEFLQNEKELRLAHLVLSMMTMGYVWQEGEKDTVETLPCNLAVPLWNVSQSLGLPPILTHADGVLANWMKKDPEGPFSMENLELLINLPGGDSVRGFFLVTLLVEVAAVPAIKNIPVVINGVRCGDTNAVVQALENISQSIQDMTDALKLMHVYVDPSVFYGIMRIFLSGWKDNPSMPKGLIYEGVQKEPMEYSGGSAAQSSLLHCFDELLGIKHEESSSSFLNRMRDYMPPAHKQLIQDISYQPSLKSFVQQQNCGHLKQTYHLCVSKLLALRNYHITVVSRFITVPAARTRQLRKQSQDLEDETVTRAPIALEERGTGGSGIMNFLKTVRDQTKDAFIPETS val_WT_idx001280 val +xylitol N[C@@H](CO)C(=O)O MGVEKVPKYDIPTKKVDYVFIELDKMKPHEQLVQKELEAFIESVTGSGIFWKPMLLAKVPGEDMYLIVDGHHRWAGLQKLGAKRAPSVILDYFSDDVKVYTWYPAFKGDLNEVVERLKKEGLEVIEDPEAEEKAERGEIAFALVGEKSFAIPGGLEEQKKVSKVLDEMSVEGKIELIYYGLKEDAREDMAKGEIDYVFIRKAPTKEEVMELVKRGEVYSPKTTRHVLPFNPDKIDVKLEELF val_WT_idx009683 val +l-proline O=C(O)CNCP(=O)(O)O MKRHYEAVVIGGGIIGSAIAYYLAKENKNTALFESGTMGGRTTSAAAGMLGAHAECEERDAFFDFAMHSQRLYKGLGEELYALSGVDIRQHNGGMFKLAFSEEDVLQLRQMDDLDSVSWYSKEEVLEKEPYASGDIFGASFIQDDVHVEPYFVCKAYVKAAKMLGAEIFEHTPVLHVERDGEALFIKTPSGDVWANHVVVASGVWSGMFFKQLGLNNAFLPVKGECLSVWNDDIPLTKTLHHDHCYIVPRKSGRLVVGATMKPGDWSETPDLGGLESVMKKAKTMLPAIQNMKVDRFWAGLRPGTKDGKPYIGRHPEDSRILFAAGHFRNGILLAPATGALISDLIMNKEVNQDWLHAFRIDRKEAVQI val_MD_idx004479 val +nadph O=C(O)C1=C(/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MFKTTLCALLITASCSTFAAPQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWGYADIAKKQPVTQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNGITLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANSSIGLFGALAVKPSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGYREGKAVHVSPGALDAEAYGVKSTIEDMARWVQSNLKPLDINEKTLQQGIQLAQSRYWQTGDMYQGLGWEMLDWPVNPDSIINGSDNKIALAARPVKAITPPTPAVRASWVHKTGATGGFGSYVAFIPEKELGIVMLANKNYPNPARVDAAWQILNALQ val_WT_idx003718 val +syringaldazine CCCCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1 MESQVRGGTRWKRFAVVMVPSVAATAAIGVALAQGALAASFSVSGQSFKVTAQELNGTGFSQYGAIDQGYTLSGEKTAHPVAVSVFDTARIQKMCQSVVTPNIPLLGSVSLTLTAGDSADPEKQVNAKNLYIDVEDLGADAEFTNIDIGVAGKDISQGPGMKAGEVQKKQANPYGFAQQAEKAKLTDVKQTAWATTAGTFKLPGLKMKLQTGTHECY val_WT_idx002962 val +cefotaxime O=C([O-])CCC(=O)[O-] MSAPGAGESRLGRPAPVMEREHDRPAALDHPRAPRKPRGIPYFEKYAWLFMRFSGIALVFLALGHLFIMLMWQDGVYRIDFNYVAERWASPFWQIWDMALLWLAMIHGANGMRTIIGDYARKNVTKFWLNSLLLLATGFTLVLGSYVLVTFDANIS val_WT_idx007441 val +coenzyme a N=C(O)CC[C@H](N)C(=O)O MTENIHKHRILILDFGSQYTQLVARRVRELGVYCELWAWDVTEAQIRDFNPSGIILSGGPESTTEENSPRAPQYVFEAGVPVFGVCYGMQTMAMQLGGHVEASNEREFGYAQVEVVNDSALVRGIEDALTADGKPLLDVWMSHGDKVTAIPSDFITVASTESCPFAIMANEEKRFYGVQFHPEVTHTRQGMRMLERFVRDICQCEALWTPAKIIDDAVARIREQVGDDKVILGLSGGVDSSVTAMLLHRAIGKNLTCVFVDNGLLRLNEAEQVLDMFGDHFGLNIVHVPAEDRFLSALAGENDPEAKRKIIGRVFVEVFDEEALKLEDVKWLAQGTIYPDVIESAASATGKAHVIKSHHNVGGLPKEMKMGLVEPLKELFKDAVRKIGLELGLPYDMLYRHPFPGPGLGVRVLGEVKKEYCDLLRRADAIFIEELRKADLYDKVSQAFTVFLPVRSVGVMGDGRKYDWVVSLRAVETIDFMTAHWAHLPYDFLGRVSNRIINEVNGISRVVYDISGKPPATIEWE val_MD_idx009353 val +ampicillin O=C(O)CC(=O)C(=O)O MPAYSDKVMLTFNNTVKQTTGFESGATKLKNMLRDSNELIVCPGVYDGISARVALQVGFPALYMTGAGTTASRLGMADLGIAQLSDMKDHAEMIANLDPYGPPLIADMDTGYGGPLIIDKAVKSYIRAGVAGFHIEDQIQNKRCGHLQGKKVVPAEEYYMRIRAAKAAKEAMNSDIVLIARTDALQQLGYDECIKRLKVAREMGADVGLLEGYTSKEMAAKTVKEFAPWPILLNMVENGSTPIITTKEAQEMGFRIMIFAFAALAPAYLAIQETFLRLKRDGVVGTPKNLTPKALFDVCGLKDSIVVDTTAGGGAFADGV val_MD_idx007730 val +d-apiose OCC1(O)OC[C@H](O)[C@@H](O)[C@@H]1O MAERVLTRVHSLRERVDATLAAHRNEILLFLSRIESHGKGILKPHELLAEFDAIRQDDKNKLNEHAFEELLKSTQEAIVLPPWVALAIRLRPGVWEYIRVNVNALVVEELSVPEYLQFKEELVDGASNGNFVLELDFEPFTASFPKPTLTKSIGNGVEFLNRHLSAKMFHDKESMTPLLEFLRAHHYKGKTMMLNDRIQNSNTLQNVLRKAEEYLIMLPPETPYFEFEHKFQEIGLEKGWGDTAERVLEMVCMLLDLLEAPDSCTLEKFLGRIPMVFNVVILSPHGYFAQENVLGYPDTGGQVVYILDQVPALEREMLKRIKEQGLDIIPRILIVTRLLPDAVGTTCGQRIEKVYGAEHSHILRVPFRTEKGIVRKWISRFEVWPYMETFIEDVAKEISAELQAKPDLIIGNYSEGNLAASLLAHKLGVTQCTIAHALEKTKYPDSDIYWKKFDEKYHFSSQFTADLIAMNHTDFIITSTFQEIAGSKDTVGQYESHMAFTMPGLYRVVHGINVFDPKFNIVSPGADINLYFSYSETEKRLTAFHPEIDELLYSDVENDEHLCVLKDRTKPILFTMARLDRVKNLTGLVEWYAKNPRLRGLVNLVVVGGDRRKESKDLEEQAEMKKMYELIETHNLNGQFRWISSQMNRVRNGELYRYIADTKGAFVQPAFYEAFGLTVVEAMTCGLPTFATNHGGPAEIIVHGKSGFHIDPYHGEQAADLLADFFEKCKKDPSHWETISMGGLKRIEEKYTWQIYSESLLTLAAVYGFWKHVSKLDRLEIRRYLEMFYALKYRKMAEAVPLAAE val_WT_idx002252 val +l-leucine CC(C)C[C@H](N)C(=O)O MRDVFEMMDRYGHEQVIFCRHPQTGLKAIIALHNTTAGPALGGCRMIPYASTDEALEDVLRLSKGMTYKCSLADVDFGGGKMVIIGDPKKDKSPELFRVIGRFVGGLNGRFYTGTDMGTNPEDMSIIYQESKSFAGLPKSYGGKGDTSIPTALGVFHGMRATARFLWGTDQLKGRVVAIQGVGKVGERLLQLLVEVGAYCKIADIDSVRCEQLKEKYGDKVQLVDVNRIHKESCDIFSPCAKGGVVNDDTIDEFRCLAIVGSANNQLVEDRHGALLQKRSICYAPDYLVNAGGLIQVADELEGFHEERVLAKTEAIYDMVLDIFHRAKNENITTCEAADRIVMERLKKLTDIRRILLEDPRNSARR val_MD_idx004385 val +hexacyanoferrate(iii) Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O MNCKNMDTSYEIINYLTKDELDIDLSCMDKKERYKIWKRLPKCELHCHLDVCFSVDFFLNVIRKYNIQPNMSDEEIIDYYLFSKPGKSLDEFVEKALRLTDIYIDYTVVEDLAKHAVFNKYKEGVVLMEFRYSPSFMSFKHNLDKDLIHEAIVKGLNEAVALLEYKIQVGLLCTGDGGLSHERMKEAAEFCIKHKKDFVGYDHAGHEVDLKPFKDIFDNIREEGISLSVHAGEDVSIPNLNSLYTAINLLHVKRIGHGIRVSESQELIDLVKEKDILLEVCPISNVLLNNVKSMDTHPIRMLYDAGVKVSVNSDDPGMFLTNITDNYEELYTHLNFTLADFMKMNLWAVQKSFVDPDIKNKIISKYF val_WT_idx003843 val +creatine CC[C@@H](O)C(=O)[O-] MSLPAAFLRDAERLIPAERRFDDPTSTLAFGTDASFYRLIPKLVVRVESEDEVVGLIKLAQRERVPVTFRAAGTSLSGQAISDSVLIVLGDNWNGREIRRQGEQIRLQPGVIGAQANAWLAPFGRKIGPDPASINACKIGGIVANNASGMCCGTAQNTYHTLAGLRLVLADGTRLDSEDPASVAAFESSHAELLEALARLGRETRANTALAERIRHKYRLKNTTGLSLNALVDYDQPLDILQHLLVGSEGTLGFISAVTYDTVPDHPHKASALLVFPSVESCCRAVPVLKQQPVSAVELLDRRSLRSVQNMPGMPLWVKGLSDNACALLIESRAASQSLLHEQLQQIMASIADFPLEQQVDFSEDPAVYNQLWKIRKDTFPAVGAVRQTGTTVIIEDVTFPVEQLAEGVNRLIQLFDKHHYDEAIIFGHALEGNLHFVFTQGFNSAEEVARYQAFMDDVAQLVAVEFGGSLKAEHGTGRNMAPFVELEWGHDAYQLMWKLKRLLDPNGILNPDVVLSEDPDIHLKNLKPLPAADKIVDKCIECGFCEPVCPSKGLTLSPRQRIVMWRDIQAKQRAGIDTRELMQSYQYQGIDTCAATGLCAQRCPVGINTGELVKKLRSQAADHAKTADWLAEHFHTALSGARLTLTAANTARKLLGAPRLGRLSASLSKASKGRLPQWTPAMPQPLRPLAFGATSNDARPRVVYLAACVSRVMGPAYADREQSSLLDKTRALLEKAGYQVVFPDNADSLCCGQPFASKGYPEQAEHKRQELITALLHASRGGLDPIYCDTSPCTLRLVQDLSDTRLDLYDPVRFIRTHLLDRLEFTPQDEPVAVHVTCSTQHLGESQALIDLARRCSKQVVIPEGIHCCGFAGDKGFTTPELNAHSLRSLKDAVQYCSEGISTSRTCEIGLSSHSGIDYHGLVYLVDRVTRPRSL val_WT_idx006187 val +(r)-1,2-propanediol O=[N+]([O-])c1ccc(O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O[C@H]6O[C@H](CO)[C@@H](O[C@H]7O[C@H](CO)[C@@H](O)[C@H](O)[C@H]7O)[C@H](O)[C@H]6O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1 MNLKNLIIYEAFARAYPGEKGKKFLSLEKDLERLKGMGINTVWLMPIHPTGVEGRKGTLGSPYAIRDYYEIDLLIGTKGDFKKFVKRAHELNMYVLMDMVLNHAAVDNVLVKKHPEWFLRDENGNPTRKVPDWSDVVDFDYSNGELREYMINMMRYWVEEFDVDGFRCDVAGLVPLDFWLQARKNLDPVKRLIWISETHDPYMYQAFDITYDYDGYYRFRDFIEGKNSLREYIDFLRMQDHMYPRGYIKMRFLENHDQPRVAKFLSRESLMHWIAFLFTVKGVPLVHNGQEYALKEDLDIFNEYTLPIPGEENEIFSLHRKLAHYRYKTNVFSNGEMIFIRNDQPERVISYLWRHGNRFILCVLNPLLENTSVTLDFSGIWENICIHSKNVFNDDIVRVSVKNSRAKIKVGREPLILSFVLY val_WT_idx010962 val +nadph CC(=O)C(=O)[O-] MATLKEKLIAPVAEEEATVPNNKITVVGVGQVGMACAISILGKSLADELALVDVLEDKLKGEMMDLQHGSLFLQTPKIVADKDYSVTANSKIVVVTAGVRQQEGESRLNLVQRNVNVFKFIIPQIVKYSPDCIIIVVSNPVDILTYVTWKLSGLPKHRVIGSGCNLDSARFRYLMAEKLGIHPSSCHGWILGEHGDSSVAVWSGVNVAGVSLQELNPEMGTDNDSENWKEVHKMVVESAYEVIKLKGYTNWAIGLSVADLIESMLKNLSRIHPVSTMVKGMYGIENEVFLSLPCILNARGLTSVINQKLKDDEVAQLKKSADTLWDIQKDLKDL val_WT_idx000610 val +s-adenosyl-l-methionine C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MSGADRSPNAGAAPDSAPGQAAVASAYQRFEPRAYLRNNYAPPRGDLCNPNGVGPWKLRCLAQTFATGEVSGRTLIDIGSGPTVYQLLSACSHFEDITMTDFLEVNRQELGRWLQEEPGAFNWSMYSQHACLIEGKGECWQDKERQLRARVKRVLPIDVHQPQPLGAGSPAPLPADALVSAFCLEAVSPDLASFQRALDHITTLLRPGGHLLLIGALEESWYLAGEARLTVVPVSEEEVREALVRSGYKVRDLRTYIMPAHLQTGVADVKGVFFAWAQKVGL val_MD_idx004882 val +vitamin d3 C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12 MPTPQKHSTQSTNFEINLKHHGGKLGVTGSCHELCINSNGNKHGILIDCGLFQGKDAKDKHGNDKKLDIEFPISHLKALILTHTHIDHIGRLPWLLTKGFKQPIYCTPATAELVPLMLDDGLKLQLGLNKGQRERVLELIRKQIKPIPYNQWHRIKLTSTMVPSHSKSSCSSLKAKRPESLNLLLRFQPAGHILGSAYVEIKLPNDEIVVFSGDLGPSNTPLLPDPISPKRADLLVIESTYGNKLHDSVETRAKRLQEIIERSLQDGGAIIIPAFSVGRTQELLFDIEHLIHHNKIDSKIPIILDSPLANKVTKQYRRFKKLWSKEAKTKLNNQRHPLNFEQCITIESHKEHMQIVNRLKSTAKPCIIVAASGMCAGGRVMNYLEALLPDKRTDIILAGYQAHGTLGRDLQNQRSTVWIDNQPVDVNAQIHTMSGYSAHADQADLIKFVDGIEEGRKEVVVVHGEDNVREEFERVLEARNYTLR val_WT_idx011786 val +cis-3-octenoyl-coa O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1 MEEVKLLGAWPSPFSYRVTWALKLKGVSYEFVEENLSNKSVWLLQYNPVHKKIPVLIHGGKPIAESTIILEYIEETWPQNPLLPEDPYERAMARFWIKFGEDKNPTFFAFFQTVGEEQEKAAKESKELLGIIEELGLGDKKFFGGDKVGLTDVAFGWIAGWLQPMEEAVGVKLLEPDSFPRLHLWTQNFKEVAVIKENLPDYDEMLAYFKSLRQMFMALAKS val_WT_idx009118 val +atp CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O MMLSATQPLSEKLPAHGCRHVAIIMDGNGRWAKKQGKIRAFGHKAGAKSVRRAVSFAANNGIEALTLYAFSSENWNRPAQEVSALMELFVWALDSEVKSLHRHNVRLRIIGDTSRFNSRLQERIRKSEALTAGNTGLTLNIAANYGGRWDIVQGVRQLAEKVQQGNLQPDQIDEEMLNQHVCMHELAPVDLVIRTGGEARISNFLLWQIAYAALYFTDVLWPDFDEQDFEGALNAFANRERRFGGTEPGDETA val_MD_idx005709 val +deoxycholic acid Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MASSTGEKGLIVSFGEMLIDFVPTVSGVSLSESPGFLKAPGGAPANVAIAVSRLGGRAAFVGKLGDDDFGHMLAGILRKNGVDDQGINFDEGARTALAFVTLRSDGEREFMFYRNPSADMLLRPDELNLELIRSAKVFHYGSISLITEPCRSAHMKAMEVAKEAGALLSYDPNLREPLWPSPEEARTQIMSIWDKADIIKVSDVELEFLTENKTMDDKTAMSLWHPNLKLLLVTLGEKGCTYFTKKFHGSVETFHVDAVDTTGAGDSFVGALLQQIVDDQSVLEDEARLRKVLRFANACGAITTTKKGAIPALPTDIEALSFLKDQKKRQTNLKFSKWCCTASPC val_WT_idx009740 val +quercetin OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIGRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ val_MD_idx003304 val +nadh OO MPGPVARLAPQAVLTPPSAASLFLVLVAGDSDDDRATVCDVISGIDGPLKAVGFRELAGSLSCVVGVGAQFWDRVSASSKPAHLHPFVPLSGPVHSAPSTPGDLLFHIKAARKDLCFELGRQIVSALGSAATVVDEVHGFRYFDSRDLLGFVDGTENPTDDDAADSALIGDEDPDFRGGSYVIVQKYLHDMSAWNTLSTEEQERVIGRTKLENVELDDDAQPSNSHVTLNTIVDDDGVEHDILRDAMAFGSLGEAEYGTYFIGYAKDPAVTELMLRRMFLGEPPGNYDRVLDFSTAATGTLFFVPSRDVLESLGDEPAGAESAPEDPVEPAAAGPYDLSLKIGGLKGVSQ val_MD_idx003505 val +acetyl phosphate CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CC(=O)O MLVLVAPGQGAQTPGFLTDWLALPGAADRVAAWSDAIGLDLAHFGTKADADEIRDTSVAQPLLVAAGILSAAALGTQTSVADATGPGFTPGAVAGHSVGEITAAVFAGVLDDTAALSLVRRRGLAMAEAAAVTETGMSALLGGDPEVSVAHLERLGLTPANVNGAGQIVAAGTMEQLAALNEDKPEGVRKVVPLKVAGASHTRHMAPAVDKLAEAAKALTPADPKVTYVSNKDGRAVASGTEVLDRLVGQVANPVRWDLCMETFKELGVTAIIEVCPGGTLTGLAKRALPGVKTLALKTPDDLDAARELVAEHTQA val_MD_idx005097 val +sucrose N[C@@H](Cc1cccc(Br)c1)C(=O)O MSIVNESGSQPVVSRDETLSQIERTSFHISSGKDISLEEIARAARDHQPVTLHDEVVNRVTRSRSILESMVSDERVIYGVNTSMGGFVNYIVPIAKASELQNNLINAVATNVGKYFDDTTVRATMLARIVSLSRGNSAISIVNFKKLIEIYNQGIVPCIPEKGSLGTSGDLGPLAAIALVCTGQWKARYQGEQMSGAMALEKAGISPMELSFKEGLALINGTSAMVGLGVLLYDEVKRLFDTYLTVTSLSIEGLHGKTKPFEPAVHRMKPHQGQLEVATTIWETLADSSLAVNEHEVEKLIAEEMDGLVKASNHQIEDAYSIRCTPQILGPVADTLKNIKQTLTNELNSSNDNPLIDQTTEEVFHNGHFHGQYVSMAMDHLNIALVTMMNLANRRIDRFMDKSNSNGLPPFLCAENAGLRLGLMGGQFMTASITAESRASCMPMSIQSLSTTGDFQDIVSFGLVAARRVREQLKNLKYVFSFELLCACQAVDIRGTAGLSKRTRALYDKTRTLVPYLEEDKTISDYIESIAQTVLTKNSDI val_WT_idx013682 val +isocitrate C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MGGGGDGELSPAEARLAMMELANMISVPMALTAVIRLGVPAKLWAGGANAPLAAADLLPAGHPDPSVLERLLRLLASRGVFSEHTGSSSPSPRRFSLTAVGRTLVPGGGGSPSGSGASYADYVLQHHQDALVRAWPLLHEAVLDPSGPEPFARANAGVPAYAYYGKDREANEVMLRAMTGVSEPFMEALLEGYGDGGFEGVSTLVDVGGSSGACLEMIMRRVRTIRDGVNFDLPDVVAAAPPIPGVRHVGGDMFKSIPSGDAIFMKWVLTTWTNEECTAILSNCHKALPGGGKVIACEPVVPDTTDGSTRTRALLENDIFVMATYRTQGRERSEEEFRHLGLAAGFASFRAIYLDPFYAVLEYTK val_WT_idx002099 val +nadph CCCCCCC1CCCC(=O)O1 MVRISIAGGNEIDPGSMGLTLFHEHLRLITEVVRWNWPHLYNEDEELKRAIDAVNAAKKYGVKTIIDLTVAGIGCDVRFNEKVAKATGVNIIMGTGFYTYTEIPFYFKNRGIDSLVDAFVHDITIGIQGTNTRAAFVKAVIDSSGLTKDVEMAIRAAAKAHIKTDVPIITHSFVGNKSSLDLIRIFKEEGVDLARTVIGHVGDTDDISFIEQILREGAFIGLDRFGLDIYLPLDKRVKTAIELIKRGWIDQLLLSHDYCPTIDWYPPEVVRSTVPDWTMTLIFEKVIPRMRSEGITEEQINRVLIDNPRRLFTGR val_WT_idx010460 val +co2+ Cc1cc(=O)oc2cc(N=C(O)C(Cc3ccccc3)N=C(O)C(C)N=C(O)C(C)N)ccc12 MGLQACLLGLFALILSGKCSYSPEPDQRRTLPPGWVSLGRADPEEELSLTFALRQQNVERLSELVQAVSDPSSPQYGKYLTLENVADLVRPSPLTLHTVQKWLLAAGAQKCHSVITQDFLTCWLSIRQAELLLPGAEFHHYVGGPTETHVVRSPHPYQLPQALAPHVDFVGGLHRFPPTSSLRQRPEPQVTGTVGLHLGVTPSVIRKRYNLTSQDVGSGTSNNSQACAQFLEQYFHDSDLAQFMRLFGGNFAHQASVARVVGQQGRGRAGIEASLDVQYLMSAGANISTWVYSSPGRHEGQEPFLQWLMLLSNESALPHVHTVSYGADEDSLSSAYIQRVNTELMKAAARGLTLLFASGDSGAGCWSVSGRHQFRPTFPASSPYVTTVGGTSFQEPFLITNEIVDYISGGGFSNVFPRPSYQEEAVTKFLSSSPHLPPSSYFNASGRAYPDVAALSDGYWVVSNRVPIPWVSGTSASTPVFGGILSLINEHRILSGRPPLGFLNPRLYQQHGAGLFDVTRGCHESCLDEEVEGQGFCSGPGWDPVTGWGTPNFPALLKTLLNP val_MD_idx007226 val +nadh N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2 MIVSFMVAMDENRVIGKDNNLPWRLPSELQYVKKTTMGHPLIMGRKNYEAIGRPLPGRRNIIVTRNEGYHVEGCEVAHSVEEVFELCKNEEEIFIIGGAQIYDLFLPYVDKLYITKIHHAFEGDTFFPEMDMTNWKEVFVEKGLTDEKNPYTYYYHVYEKQQ val_MD_idx004670 val +hydroxyatrazine C=C(OP(=O)(O)O)C(=O)O MSPSKMNATVGSTSEVEQKIRQELALSDEVTTIRRNAPAAVLYEDGLKENKTVISSSGALIAYSGVKTGRSPKDKRIVEEPTSKDEIWWGPVNKPCSERTWSINRERAADYLRTRDHIYIVDAFAGWDPKYRIKVRVVCARAYHALFMTNMLIRPTEEELAHFGEPDFTVWNAGQFPANLHTQDMSSKSTIEINFKAMEMIILGTEYAGEMKKGIFTVMFYLMPVHHNVLTLHSSANQGIQNGDVTLFFGLSGTGKTTLSADPHRLLIGDDQHCWSDHGVFNIEGGCYAKCINLSAEKEPEIFDAIKFGSVLENVIYDEKSHVVDYDDSSITENTRCAYPIDYIPSAKIPCLADSHPKNIILLTCDASGVLPPVSKLTPEQVMYHFISGYTSKMAGTEQGVTEPEPTFSSCFGQPFLALHPIRYATMLATKMSQHKANAYLINTGWTGSSYVSGGKRCPLKYTRAILDSIHDGSLANETYETLPIFNLQVPTKVNGVPAELLNPAKNWSQGESKYRGAVTNLANLFVQNFKIYQDRATPDVLAAGPQFE val_MD_idx007931 val +isocitrate NCCCCN MEVLSSTHTNGSSLLKNGVITMNGHHNGNSDHRNGGTTVHENGRKLLGNSNSIKPGWFSEFSALWPGEAFSLKIEKLLFQGKSDYQDVMLFESATYGKVLTLDGAIQHTENGGFPYTEMIVHLPLGSIPNPKKVLIIGGGIGFTLFEVLRYPTVEKIDIVEIDDVVVDVSRKFFPYLAANFNDPRVTLVLGDGAAFVKAAQAGYYDAIIVDSSDPIGPAKDLFERPFFEAVAKALRPGGVVCTQAESIWLHMHIIKQIIANCRQVFKGSVNYAWTTVPTYPTGVIGYMLCSTEGPEVDFKNPVNPIDKDETHANSKLGPLKFYNTDIHKAAFILPSFARSMIES val_WT_idx002095 val +angiotensin i OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O MEKRKIILDCDPGHDDAIAIMMAAKHPAIDLLGITIVAGNQTLDKTLINGLNVCQKLEINVPVYAGMPQPIMRQQIVADNIHGETGLDGPVFEPLTRQAESTHAVKYIIDTLMASDGDITLVPVGPLSNIAVAMRMQPAILPKIREIVLMGGAYGTGNFTPSAEFNIFADPEAARVVFTSGVPLVMMGLDLTNQTVCTPDVIARMERAGGPAGELFSDIMNFFLKTYFENYGLAGGPVHDATCIGYLINPDGIKTQEMYVEVDVNSGPCYGRTVCDELGVLGKPANTKVGITIDTDWFWGLVEECVRGYIKTH val_MD_idx007169 val +myo-inositol N=C(O)CC[C@H](N)C(=O)O MAQNLPTIALLATGGTIAGSGASASSDSYKSGELGIKELLKAIPSLNKIARIQGEQVSNIGSQDMNEEIWFKLAKRAQELLDDSRIQGVVITHGTDTLEESAYFLNLVLRSTKPVVLVGAMRNAASLSADGALNLYNALSVALNEKSANKGVLVVMDDTIFSAREVVKTHTTHTSTFKALNSGAIGSVYYGKVRYYMQPLRKHTTESEFSILELKTPLPKVDIIYTHASMTSDLFQASLKSHAKGVVIAGVGNGNVSAGFLKTMQEAGQMGVVIVRSSRVGSGEITSGEIDDKTFITSDNLNPQKARVLLQLALTKTNDKAKIQEMFEEY val_WT_idx011568 val +melatonin CC(C)(O/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12)c1csc(=N)[nH]1)C(=O)[O-] QPANAKANIQQQLSELEKNSGGRLGVALIDTADNSQILYRGDERFPMCSTSKVMAVSALLKQSETDKNLLAKRMEIKQSDLVNYNPIAEKHLDTGMTLAEFSAATIQYSDNTAMNKILEHLGGPAKVTEFARTIGDKTFRLDRTEPTLNTAIPGDKRDTTSPQAMAISLQNLTLGKALAEPQRAQLVEWMKGNTTGGASIRAGLPTTWVVGDKTGSGDYGTTNDIAVIWPANHAPLVLVTYFTQPQQNAEARKDVLAAAAKIVTAGL val_WT_idx003571 val +l-mannose O=C([O-])/C=C\C(Cl)=C/C(=O)[O-] MTTTITEMSATIVDLPSRRPHKFAATTMHHQSIVLVRVRDSDGGEGIGEAVTPGGPWWGGESVETIKTIIDQYLAPVIIGRDPSTIGVASQSMDGLVFGNSVAKAAIETALWTSAERRSRIPVSDLLGGLRRKRIPITWAFSAGSASDLIDEAAQKLDVGHRSFKFKMGAEPADTDSRRVLDVLECIPDECAVIVDPNGRWSELEAHRWLPILADAGVTVAEQPIARWNTDGLARLRDKLSIPIMADESVTTVQQAIALADAGAVSAFAIKIPKSGGLSRAREIAAIAEASGLACFGAATPESSVMGAISAQLYGTMPDLSVGCELFGPGLLIDEVVTEPLKYDRGELLIPTGPGSGVNLDEERLRKYSRD val_WT_idx013767 val +5beta-androstane-3,17-dione Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1 MKIYTKNGDKGQTRIIGKQILYKNDPRVAAYGEVDELNSWVGYTKSLINSHTQVLSNELEEIQQLLFDCGHDLATPADDERHSFKFKQEQPTVWLEEKIDNYTQVVPAVKKFILPGGTQLASALHVARTITRRAERQIVQLMREEQINQDVLIFINRLSDYFFAAARYANYLEQQPDMLYRNSKDVFR val_WT_idx002348 val +3alpha-hydroxy-5alpha-pregnan-20-one CC(C)[C@H](N)C(=O)O MTDVTGAPADVLHTLFHSDQGGHEQVVLCQDRASGLKAVIALHSTALGPALGGTRFYPYANEAEAVADALNLARGMSYKNAMAGLEHGGGKAVIIGDPEQIKSEELLLAYGRFVASLGGRYVTACDVGTYVADMDVVARECRWTTGRSPENGGAGDSSVLTSFGVYQGMRAAAQHLWGDPTLRDRTVGIAGVGKVGHHLVEHLLAEGAHVVVTDVRKDVVRSLTERHPSVVAVADTDALIRVENLDIYAPCALGGALNDETVPVLTAKVVCGAANNQLAHPGVEKDLADRGILYAPDYVVNAGGLIQVADELHGFDFDRCKAKAAKIYDTTLAIFARAKEDGIPPAAAADRIAEQRMAEARARR val_MD_idx000796 val +1-nitrobutane C[C@H](N)C(=O)O MNTQQLAKLRSIVPEMRRVRHIHFVGIGGAGMGGIAEVLANEGYQISGSDLAPNPVTQQLMNLGATIYFNHRPENVRDASVVVVSSAISADNPEIVAAHEARIPVIRRAEMLAELMRFRHGIAIAGTHGKTTTTAMVSSIYAEAGLDPTFVNGGLVKAAGVHARLGHGRYLIAEADESDASFLHLQPMVAIVTNIEADHMDTYQGDFENLKQTFINFLHNLPFYGRAVMCVDDPVIRELLPRVGRQTTTYGFSEDADVRVEDYQQIGPQGHFTLLRQDKEPMRVTLNAPGRHNALNAAAAVAVATEEGIDDEAILRALESFQGTGRRFDFLGEFPLEPVNGKSGTAMLVDDYGHHPTEVDATIKAARAGWPDKNLVMLFQPHRFTRTRDLYDDFANVLTQVDTLLMLEVYPAGEAPIPGADSRSLCRTIRGRGKIDPILVPDPARVAEMLAPVLTGNDLILVQGAGNIGKIARSLAEIKLKPQTPEEEQHD val_WT_idx004647 val +ampicillin NCCCNCCCCNCCCN MQSCESSGDSADDPLSRGLRRRGQPRVVVIGAGLAGLAAAKALLEQGFTDVTVLEASSHIGGRVQSVKLGHATFELGATWIHGSHGNPIYHLAEANGLLEETTDGERSVGRISLYSKNGVACYLTNHGRRIPKDVVEEFSDLYNEVYNLTQEFFRHDKPVNAESQNSVGVFTREEVRNRIRNDPDDPEATKRLKLAMIQQYLKVESCESSSHSMDEVSLSAFGEWTEIPGAHHIIPSGFMRVVELLAEGIPAHVIQLGKPVRCIHWDQASARPRGPEIEPRGEGDHNHDTGEGGQGGEEPRGGRWDEDEQWSVVVECEDCELIPADHVIVTVSLGVLKRQYTSFFRPGLPTEKVAAIHRLGIGTTDKIFLEFEEPFWGPECNSLQFVWEDEAESHTLTYPPELWYRKICGFDVLYPPERYGHVLSGWICGEEALVMEKCDDEAVAEICTEMLRQFTGNPNIPKPRRILRSAWGSNPYFRGSYSYTQVGSSGADVEKLAKPLPYTESSKTAPMQVLFSGEATHRKYYSTTHGALLSGQREAARLIEMYRDLFQQGT val_WT_idx007808 val +ethylene glycol N[C@H](COP(=O)(O)O)Cc1cnc[nH]1 MSHDDLMLALALADRADELTRVRFGALDLRIDTKPDLTPVTDADRAVESDVRQTLGRDRPGDGVLGEEFGGSTTFTGRQWIVDPIDGTKNFVRGVPVWASLIALLEDGVPSVGVVSAPALQRRWWAARGRGAFASVDGARPHRLSVSSVAELHSASLSFSSLSGWARPGLRERFIGLTDTVWRVRAYGDFLSYCLVAEGAVDIAAEPQVSVWDLAALDIVVREAGGRLTSLDGVAGPHGGSAVATNGLLHDEVLTRLNAG val_WT_idx010753 val +cis,cis-muconate C[C@H](N)C(=O)O MKLLEQIEKWAAETPDQTAFVWRDAKITYKQLKEDSDALAHWISSEYPDDRSPIMVYGHMQPEMIINFLGCVKAGHAYIPVDLSIPADRVQRIAENSGAKLLLSATAVTVTDLPVRIVSEDNLKDIFFTHKGNTPNPEHAVKGDENFYIIYTSGSTGNPKGVQITYNCLVSFTKWAVEDFNLQTGQVFLNQAPFSFDLSVMDIYPSLVTGGTLWAIDKDMIARPKDLFASLEQSDIQVWTSTPSFAEMCLMEASFSESMLPNMKTFLFAGEVLPNEVARKLIERFPKATIMNTYGPTEATVAVTGIHVTEEVLDQYKSLPVGYCKSDCRLLIMKEDGTIAPDGEKGEIVIVGPSVSVGYLGSPELTEKAFTMIDGERAYKTGDAGYVENGLLFYNGRLDFQIKLHGYRMELEEIEHHLRACSYVEGAVIVPIKKGEKYDYLLAVVVPGEHSFEKEFKLTSAIKKELNERLPNYMIPRKFMYQSSIPMTPNGKVDRKKLLSEVTA val_MD_idx009191 val +nad+ OO MHSPSSTSFTWILITLGCLAFYASLSDAQLTPTFYDTSCPNVSNIVRDIIINELRSDPRITASILRLHFHDCFVNGCDASILLDNTTSFLTEKDALGNANSARGFPTVDRIKAAVERACPRTVSCADVLTIAAQQSVNLAGGPSWRVPLGRRDSLQAFLDLANANLPAPFFTLPQLKDAFAKVGLDRPSDLVALSGGHTFGKNQCRFIMDRLYNFSNTGLPDPTLNTTYLQTLRQQCPLNGNQSVLVDFDLRTPTVFDNKYYVNLKEQKGLIQSDQELFSSPNATDTIPLVRSFADGTQKFFNAFVEAMNRMGNITPLTGTQGEIRLNCRVVNSNSLLHDIVEVVDFVSSM val_WT_idx001189 val +glycerone phosphate CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MDHQVSLPQSTTTGLSFKVHRQQRELVTPAKPTPRELKPLSDIDDQQGLRFQIPVIFFYRPNLSSDLDPVQVIKKALADALVYYYPFAGRLRELSNRKLAVDCTGEGVLFIEAEADVALAELEEADALLPPFPFLEELLFDVEGSSDVLNTPLLLVQVTRLKCCGFIFALRFNHTMTDGAGLSLFLKSLCELACGLHAPSVPPVWNRHLLTVSASEARVTHTHREYDDQVGIDVVATGHPLVSRSFFFRAEEISAIRKLLPPDLHNTSFEALSSFLWRCRTIALNPDPNTEMRLTCIINSRSKLRNPPLEPGYYGNVFVIPAAIATARDLIEKPLEFALRLIQETKSSVTEDYVRSVTALMATRGRPMFVASGNYIISDLRHFDLGKIDFGPWGKPVYGGTAKAGIALFPGVSFYVPFKNKKGETGTVVAISLPVRAMETFVAELNGVLNVSKG val_WT_idx008266 val +20alpha-hydroxy-5beta-pregnan-3-one CC(O)=N[C@@H]1[C@@H](O)C[C@](Oc2ccc3c(C)cc(=O)oc3c2)(C(=O)O)O[C@H]1C(O)[C@H](O)CO MTANPYLRRLPRRRAVSFLLAPALAAATVAGASPAQAIAGAPVPPGGEPLYTEQDLAVNGREGFPNYRIPALTVTPDGDLLASYDGRPTGIDAPGPNSILQRRSTDGGRTWGEQQVVSAGQTTAPIKGFSDPSYLVDRETGTIFNFHVYSQRQGFAGSRPGTDPADPNVLHANVATSTDGGLTWSHRTITADITPDPGWRSRFAASGEGIQLRYGPHAGRLIQQYTIINAAGAFQAVSVYSDDHGRTWRAGEAVGVGMDCNKTVELSDGRVLLNSRDSARSGYRKVAVSTDGGHSYGPVTIDRDLPDPTNNASIIRAFPDAPAGSARAKVLLFSNAASQTSRSQGTIRMSCDDGQTWPVSKVFQPGSMSYSTLTALPDGTYGLLYEPGTGIRYANFNLAWLGGICAPFTIPDVALEPGQQVTVPVAVTNQSGIAVPKPSLQLDASPDWQVQGSVEPLMPGRQAKGQVTITVPAGTTPGRYRVGATLRTSAGNASTTFTVTVGLLDQARMSIADVDSEETAREDGRASNVIDGNPSTFWHTEWSRADAPGYPHRISLDLGGTHTISGLQYTRRQNSANEQVADYEIYTSLNGTTWDGPVASGRFTTSLAPQRAVFPARDARYIRLVALSEQTGHKYAAVAELEVEGQR val_MD_idx001773 val +nad+ N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1 MTAIAPVITIDGPSGAGKGTLCKAMAEALQWHLLDSGAIYRVLALAALHHHVDVASEDALVPLASHLDVRFVSTNGNLEVILEGEDVSGEIRTQEVANAASQVAAFPRVREALLRRQRAFRELPGLIADGRDMGTVVFPDAPVKIFLDASSEERAHRRMLQLQEKGFSVNFERLLAEIKERDDRDRNMAVAPLVPAADALVLDSTTLSIEQVIEKALQYARQKLALA val_MD_idx001534 val +atp Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O MAEAASCARKGTKYAEGTQPFTVLIEGNIGSGKTTYLNHFEKYKNDICLLTEPVEKWRNVNGVNLLELMYKDPKKWAMPFQSYMTLTMLQSHTAPTNKKLKIMERSIFSARYCFVENMRRNGSLEQGMYNTLEEWYKFIEESIHVQADLIIYLRTSPEVAYERIRQRARSEESCVPLKYLQELHELHEDWLIHQRRPQSCKVLVLDADLNLENIGTEYQRSESSIFDAISSNQQPSPVLVSPSKRQRVAR val_MD_idx005932 val +nad+ COc1cc(/C=C/C=O)cc(OC)c1O MGSLETERKTTGWAARDPSGFLSPYTYSLRNTGPEDVFIKVLFCGICHTDIHQAKNDLGMSNYPMVPGHEVVGEVLEIGSDVTKFAAGEIVGVGCLVGCCRSCRPCNTDREQYCPKKIWSYNDVYTDGNSTQGGFAGSMVVDQKFVVKIPDGMAAEQVAPLLCAGITVYSPLNHFGLTGSGLRGGVLGLGGVGHMGVKIAKAMGHHVTVISSSDKKKVEALEHLGADEYLVSSDAEGMLKAAESLDYIIDTVPVFHPLEPYLSLLTLDGKLILTGVINTPLQFLTPLLMLGRKEITGSFIGSMKETEEMLAFCKEKDLTSMIEVVKMDYVNTALERLEKNDVRYRFVVDVAGSKLDP val_WT_idx005041 val +fructose 1,6-bisphosphate O=C1C=Cc2ccccc2C1=O MNGRIMLVEGKNGIVTGAAGGIGRASAVAFAREGANVVIGDLQARLEDLEETARQVKKAGGEARVLVMDVTALADQEHAVRTVIENFGTLDFAHNNAGIELQKTALETTEEEWDRVHDVNLKGVFLGMKAQLRAMIDNGGGSIVNTASAAGILGLPGYSGYASSKHGVVGLTKSVAVEAADTGVRINAVCPASIATPMLLSLPAEEQETLLSWQAIKRLGKPDEVAQAVVWLASDRASFITGVSLPVDAGYSAF val_WT_idx005809 val +d-phenylalanine O=C(O)C(COP(=O)(O)O)OP(=O)(O)O MPKLVLVRHGQSEWNEKNLFTGWVDVKLSAKGQQEAARAGELLKEKKVYPDVLYTSKLSRAIQTANIALEKADRLWIPVNRSWRLNERHYGDLQGKDKAETLKKFGEEKFNTYRRSFDVPPPPIDASSPFSQKGDERYKYVDPNVLPETESLALVIDRLLPYWQDVIAKDLLSGKTVMIAAHGNSLRGLVKHLEGISDADIAKLNIPTGIPLVFELDENLKPSKPSYYLDPEAAAAGAAAVANQGKK val_WT_idx004450 val +trioleoylglycerol CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MVFPAKRFCLVPSMEGVRWAFSCGTWLPSRAEWLLAVRSIQPEEKERIGQFVFARDAKAAMAGRLMIRKLVAEKLNIPWNHIRLQRTAKGKPVLAKDSSNPYPNFNFNISHQGDYAVLAAEPELQVGIAIMKTSFPGRGSIPEFFHIMKRKFTNKEWETIRSFKDEWTQLDMFYRNWALKESFIKAIGVGLGFELQRLEFDLSPLNLDIGQVYKETRLFLDGEEEKEWAFEESKIDEHHFVAVALRKPDGSRHQDVPSQDDSKPTQRQFTILNFNDLMSSAVPMTPEDPSFWDCFCFTEEIPIRNGTKS val_MD_idx006544 val +penicillin g N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MVVLVICGGGNGAHVLAGIASSNPNADVRVLTLYADEAERWTKAMEGNDFVVTVNNQDKSQTILKNKPRLVTKDPALAANKADMIVFTVPAFAHRQYLDALKPHIRPGTVLVGLPGQSGFEFEVWTAWGDLAKQCSIMSFESLPWACRFTEFGRAATVIGTKENLAGAAWYGSVPPKADPTLVLQGCLGPHPVLLTRGALLGITLMATNGYIHPSILFGRWHKWDGNPVNEPPLFYNGLDEFSAQTMSSVSDEILAVASSLMKQRPQVDLTNVAHIWQWYLRVYADDIGDKTSLFTTIRTNAAYSGLTHPTTKTDDGKFVPDFKHRYLMEDIPFGLLVSKGIAEVAGVPTPTIDSVISWAQQKMGKEYIVNGKLAGKDVSSTRCPQRYGLTTVDAILGL val_WT_idx007740 val +nadph N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21 MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHINDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV val_MD_idx000962 val +3-methylcatechol N[C@@H](CC(=O)O)C(O)=N[C@@H](Cc1ccccc1)C(=O)O MTEAMKITLSTQPADARWGDKATYSINNDGITLHLNGKDDLGLIQRAARKIDGLGIKQVALTGEGWDTERCWAFWAGYKGPKGVRTVMWPDLDDAQRQELDNRLTIIDWVRDTINAPAEELGPEQLAQRAVDLLCSVACDSVTYRITKGEDLREQNYMGLHTVGRGSERPPVLLALDYNPTGDKDAPVYACLVGKGITFDSGGYSIKQSAFMDSMKSDMGGAATVTGALAFAITRGLNKRVKLFLCCADNLISGNAFKLGDIIRYRNGKNVEVMNTDAEGRLVLADGLIDASAQHPQLIIDMATLTGAAKTALGNDYHALFSFDDTLAGRLLTSAAQENEPFWRLPLAEFHRNQLPSNFAELNNTGSAAYPAGASTAAGFLSHFVENYREGWLHIDCSATYRKAPVEQWAAGATGLGVRTIANLLTA val_WT_idx011456 val +atp O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1 MAQPIVFYDIPSNERIKHSPWAPNTWKIRYALNYKGLKYKTEWVEYPDIAGVVQKLGGKPTEKTPDGRDHYTLPVIYDPNTKKVVEDSAAIAKYLDETYPDTPKLFPAGTDAFQAAFLDFAWPVLGFPVFMLVILDTANSLLPRSHDYFRSTREQKFGKKLEELATEEEWAKVEAGLAKLKGYLDANGKGNDLLLMGAQGGITYSDIQIASFFVWAKIIWGEGSEKWKRLISLHDGKWAQFYAQFTKFEQVDV val_MD_idx005647 val +2-oxoglutarate N=C(O)C[C@H](N)C(=O)O MKILLIGMGGTIASVKGENGYEASLSVKEVLDIAGIKDCEDCDFLDLKNVDSTLIQPEDWVDLAETLYKNVKKYDGIIVTHGTDTLAYTSSMISFMLRNPPIPIVFTGSMIPATEENSDAPLNLQTAIKFATSGIRGVYVAFNGKVMLGVRTSKVRTMSRDAFESINYPIIAELRGEDLVVNFIPKFNNGEVTLDLRHDPKVLVIKLIPGLSGDIFRAAVELGYRGIVIEGYGAGGIPYRGSDLLQTIEELSKEIPIVMTTQAMYDGVDLTRYKVGRLALRAGVIPAGDMTKEATVTKLMWILGHTNNVEEIKVLMRKNLVGELRD val_WT_idx011559 val +o2 O=C1C(=O)c2ccccc2-c2ccccc21 MSSGIHVALVTGGNKGIGLAIVRDLCRLFSGDVVLTARDVTRGQAAVQQLQAEGLSPRFHQLDIDDLQSIRALRDFLRKEYGGLDVLVNNAGIAFKVADPTPFHIQAEVTMKTNFFGTRDVCTELLPLIKPQGRVVNVSSIMSVRALKSCSPELQQKFRSETITEEELVGLMNKFVEDTKKGVHQKEGWPSSAYGVTKIGVTVLSRIHARKLSEQRKGDKILLNACSPGWVRTDMAGPKATKSPEEGAETPVYLALLPPDAEGPHGQFVSEKRVEQW val_MD_idx002613 val +5'-methylthioadenosine O=C(O)c1cccc([O-])c1O MTTDFTPWPEALAAQYRQLGYWQDKTLLDYLQQSAERTPNALALVGDNQQWRYQAMLERIEQLAAGFTELGLGCGDNVVLQLGNVAEFYLCFFALLRQGIRPILALPAHRLAEIRYFCQHSQAKAYLIDGAQRPFDYQALAQELLACCPTLQTVIVRGQTRVTDPKFIELASCYSASSCQANADPNQIAFFQLSGGTTDTPKLIPRTHNDYAYSVTASVEICRFDQHTRYLCVLPAAHNFPLSSPGALGVFWAGGCVVLSQDASPQHAFKLIEQHKITVTALVPPLALLWMDHAEKSTYDLSSLHFVQVGGAKFSEAAARRLPKALGCQLQQVFGMAEGLVNYTRLDDSAELIATTQGRPISAHDQLLVVDEQGQPVASGEEGYLLTQGPYTIRGYYRADQHNQRAFNAQGFYITGDKVKLSSEGYVIVTGRAKDQINRGGEKIAAEEVENQLLHHPAVHDAALIAISDEYLGERSCAVIVLKPEQSVNTIQLKRFLHQAGLADYKIPDQIQFIDQLPKTSVGKIDKNALRRRFDTLGLALMS val_WT_idx014047 val +1-nitrohexane OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O MDRRRFLVGLLGLGLARGQGLRVEEVVGGLEVPWALAFLPDGGMLIAERPGRIRLFREGRLSTYAELPVYHRGESGLLGLALHPRFPEAPYVYAYRTVAEGGLRNQVVRLRHLGERGVLDRVVLDGIPARPHGLHSGGRIAFGPDGMLYVTTGEVKERELAQDLASLGGKILRLTPEGEPAPGNPFLGRRGARPEVYSLGHRNPQGLAWHPKTGELFSSEHGPSGEQGYGHDEVNLIVPGGNYGWPRVVGRGNDPRYRDPLYFWPQGFPPGNLAFFRGDLYVAGLRGQALLRLVLEGERGRWRVLRVETALSGFGRLREVQVGPDGALYVTTSNRDGRGQVRPGDDRVLRLL val_MD_idx003469 val +nadph C[C@]12CCC(O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 MSSKLHCVKLNDGHFIPALGFGTYKPKEVPKSKSLEAAHLAIDVGYRHIDTASAYQVEEEIGQAIQSKIKAGVVKREDMFITTKLWCSCFRTEMVRPALEKSLKNLQLDYVDLFLIHYPVPIKSSVDESPLDEKGKFLLDTVDFCDTWEMLEKCKDAGLVKSIGVSNFNHKQLERLLNKPGLKYKPVCNQVECHLYLNQSKLLDYCKSKDIVLVAYGALGTQRYKEWVDQNSPVLLDDPILCDVAKKNKRSPALIALRYLFQRGVVPLAQSFKENEMRENLQVFEFQLSPEDMKTLDGLNKNFRYLSAEFLADHPEYPFSEEY val_WT_idx000875 val +d-gluconate CCCCCCCC(O)=N[C@H]1CCOC1=O MTVKKLYFIPAGRCMLDHSSVNSALTPGKLLNLPVWCYLLETEEGPILVDTGMPESAVNNEGLFNGTFVEGQILPKMTEEDRIVNILKRVGYEPDDLLYIISSHLHFDHAGGNGAFTNTPIIVQRTEYEAALHREEYMKECILPHLNYKIIEGDYEVVPGVQLLYTPGHSPGHQSLFIETEQSGSVLLTIDASYTKENFEDEVPFAGFDPELALSSIKRLKEVVKKEKPIIFFGHDIEQEKSCRVFPEYI val_WT_idx010625 val +utp O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MFPSRRKAAQLPWEDGRSGLLSGGLPRKCSVFHLFVACLSLGFFSLLWLQLSCSGDVARAVRGQGQETSGPPRACPPEPPPEHWEEDASWGPHRLAVLVPFRERFEELLVFVPHMRRFLSRKKIRHHIYVLNQVDHFRFNRAALINVGFLESSNSTDYIAMHDVDLLPLNEELDYGFPEAGPFHVASPELHPLYQYKTYVGGILLLSKQHYRLCNGMSNRFWGWGREDDEFYRRIKGAGLQLFRPSGITTGYKTFRHLHDPAWRKRDQKRIAAQKQEQFKVDREGGLNTVKYHVASRTALSVGGAPCTVLNIMLDCDKTATPWCTFS val_MD_idx005275 val +h2o2 OC[C@@H](O)C(O)[C@H](O)CO MKLNKQNLTQLAPEVKLPAYTLADTRQGIAHIGVGGFHRAHQAYYTDALMNTGEGLDWSICGVGLRSEDRKARDDLAGQDYLFTLYELGDTDDTEVRVIGSISDMLLAEDSAQALIDKLASPEIRIVSLTITAGGYCIDDSNGEFMAHLPQIQHDLAHPSSPKTVFGFICAALTQRRAAGIPAFTVMSCDNLPHNGAVTRKALLAFAALHNAELHDWIKAHVSFPNAMVDRITPMTSTAHRLQLHDEHGIDDAWPVVCEPFVQWVLEDKFVNGRPAWEKVGVQFTDDVTPYEEMKIGLLNGSHLALTYLGFLKGYRFVHETMNDPLFVAYMRAYMDLDVTPNLAPVPGIDLTDYKQTLVDRFSNQAIADQLERVCSDGSSKFPKFTVPTINRLIADGRETERAALVVAAWALYLKGVDENGVSYTIPDPRAEFCQGLVSDDALISQRLLAVEEIFGTAIPNSPEFVAAFERCYGSLRDNGVTTTLKHLLKKPV val_MD_idx003146 val +esfenvalerate C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(Oc3ccc(C(N)=O)cc3)S[C@H]12 MMKGWMKCGLAGAVVLMASFWGGSVRAAGMSLTQVSGPVYVVEDNYYVQENSMVYFGAKGVTVVGATWTPDTARELHKLIKRVSRKPVLEVINTNYHTDRAGGNAYWKSIGAKVVSTRQTRDLMKSDWAEIVAFTRKGLPEYPDLPLVLPNVVHDGDFTLQEGKVRAFYAGPAHTPDGIFVYFPDEQVLYGNCILKEKLGNLSFADVKAYPQTLERLKAMKLPIKTVIGGHDSPLHGPELIDHYEALIKAAPQS val_WT_idx003663 val +cefotaxime CC(C)C[C@@H]1N=C(O)[C@H](Cc2ccccc2)N=C1O MRRHPSHSPYRGGCEVRPKRRGLMLAHSSSESPPESLPDAWTVLKTRTAVRNYAKEPVDDALIEQLLEAMLAAPTASNRQAWSFMVVRRPAAVRRLRAFSPGVLGTPAFFVVACVDRSLTDNLSPKLSQKIYDTSKLCVAMAVENLLLAAHAAGLGGCPVGSFRSDIVTSMLGIPEHIEPMLVVPIGRPATALVPSQRRAKNEVVNYESWGNRAAAPTA val_WT_idx007431 val +rhamnetin CC(O)=N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1O MKAFILAAGSGERLEPITHTRPKAFVPILSKPLIEYQIEYLRKCGIRDITVIVSSKNKEYFEKKLKEISIVTQKDDIKGTGAAILSAKFNDEALIIVGDLFFSNEKEICNIITLKENAIIGVKVSNPKDYGVLVLDNQNNLSKIIEKPEIPPSNLINAGIYKLNSDIFTYLDKISISERGELELTDAINLMAKDHRVKVIEYEGYWMDIGKPWNIIDVNKWALDNLVFSQNLGNVEDNVKIKGKVIIEEDAEIKSGTYIEGPVYIGKGSEIGPNSYLRPYTILVEKNKIGASVEVKESVIMEGSKIPHLSYVGDSVIAEDVNFGAGTLIANLRFDEKEVKVNVKGKRISSGRRKLGAFIGGHVRTGINVTILPGVKIGAYARIYPGAVVNRDVGYGEFFKV val_MD_idx006454 val +n(omega)-(l-arginino)succinate O=P([O-])([O-])[O-] MALKNKVQLITYPDSLGGNLKTLNDVLEKYFSDVFGGVHILPPFPSSGDRGFAPITYSEIEPKFGTWYDIKKMAENFDILLDLMVNHVSRRSIYFQDFLKKGRKSEYADMFITLDKLWKDGKPVKGDIEKMFLRRTLPYSTFKIEETGEEEKVWTTFGKTDPSEQIDLDVNSHLVREFLLEVFKTFSNFGVKIVRLDAVGYVIKKIGTSCFFVEPEIYEFLDWAKGQAASYGIELLLEVHSQFEVQYKLAERGFLIYDFILPFTVLYTLINKSNEMLYHYLKNRPINQFTMLDCHDGIPVKPDLDGLIDTKKAKEVVDICVQRGANLSLIYGDKYKSEDGFDVHQINCTYYSALNCDDDAYLAARAIQFFTPGIPQVYYVGLLAGVNDFEAVKKTKEGREINRHNYGLKEIEESVQKNVVQRLLKLIRFRNEYEAFNGEFFIEDCRKDEIRLTWKKDDKRCSLFIDLKTYKTTIDYINENGEEVKYLV val_WT_idx008798 val +dihydroxyacetone CCCCCC(/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)OO MSRQSISLRFPLLLLLLSPSPVFSADPGAPAPVNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPEIWTWLRTTLRPSPSFIHFLLTHGRWLWDFVNATFIRDTLMRLVLTVRSNLIPSPPTYNIAHDYISWESFSNVSYYTRILPSVPRDCPTPMDTKGKKQLPDAEFLSRRFLLRRKFIPDPQSTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDNLERQYQLRLFKDGKLKYQMLNGEVYPPSVEEAPVLMHYPRGIPPQSQMAVGQEVFGALPGLMLYATIWLREHNRVCDLLKAEHPTWGDEQLFQTARLILIGETIKIVIEEYVQQLSGYFLQLKFDPELLFGAQFQYRNRIAMEFNQLYHWHPLMPDSFRVGPQDYSYEQFLFNTSMLVDYGVEALVDAFSRQPAGRIGGGRNIDHHILHVAVDVIKESRVLRLQPFNEYRKRFGMKPYTSFQELTGEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEMGAPFSLKGLLGNPICSPEYWKASTFGGEVGFNLVKTATLKKLVCLNTKTCPYVSFHVPDPRQEDRPGVERPPTEL val_MD_idx000620 val +n(omega)-(l-arginino)succinate O=P([O-])([O-])[O-] MTHAGMKASLPNRVMLNAYPDSIDGDLAGTVRMLQRPEFTDAFGLFYVLPSIFNSDLDRGFSIIDYDLNSDLASAEDLAALDELGIMLKFDMVLNHLSVGSPQFQDLLKHGDDSAFRDFFIDWNEFWEGEGELHADGHVVPSPEHLDRLFMRKPGLPILQVRFPDGSDRFYWNTFYQRVETIDGERSYLGQMDLNAESPRVWTFYRETFEKLARYGAKIVRLDAFAYLHKAVGDTNFFNTPGTWDHLDRLRTISEENGLVLLPEIHGEYGTKIHEELSDRDYPVYDFFFPGLVIDAIDSASNTHLLRWIDEIIERDIATVNMLGCHDGIPVIDLKGGPTGQGLLPDATIEAMISRLLERGGRVKNLYGADGTKVSYYQVNATFFSALGESDARLRLARAIQLFVPGTPQVWYLDLFAGANDVEAADRAGADGHKEINRTNLSAADVEAGLARPIVLDQLEMIRLRNASPAFDGRFEVVPTDDTRLQLRWQNGSTVALLDADLATERFTITHEHDGHTEILGYD val_WT_idx008797 val +1,4-benzoquinone C[C@](O)(C(=O)[O-])[C@H](CC(=O)[O-])C(=O)[O-] MPMVTAATSLRRALENPDSFIVAPGVYDGLSARVALSAGFDALYMTGAGTAASVHGQADLGICTLNDMRANAEMISNISPSTPVIADADTGYGGPIMVARTTEQYSRSGVAAFHIEDQVQTKRCGHLAGKILVDTDTYVTRIRAAVQARQRIGSDIVVIARTDSLQTHGYEESVARLRAARDAGADVGFLEGITSREMARQVIQDLAGWPLLLNMVEHGATPSISAAEAKEMGFRIIIFPFAALGPAVAAMREAMEKLKRDGIPGLDKEMTPQMLFRVCGLDESMKVDAQAGGAAFDGGVDLK val_WT_idx012866 val +utp COc1cccc(OC)c1O MTTRLLAYLQLGIALYHSGVRAQATLNPTDTMIISNAQVSPDGFARSAVVVNGVHPGPLLTGQKDDTFAINVVNELNDPTMLRSTSVHWHGLFQKGTNWADGAEGVNQCPISPASPENTENAFEYRFTPAGHAGTFWYHSHFGTQYCDGLRGPMVVYDPQDPYLGDYDVDNASTVITLADWFHTPAPSLRAPFRPDATLINGIGRTPGGEQVDLAVVNVEAGKKYRFRVVSLACDVNFQFSIDGHKLTIIEADGQLTDRLEVDRIQIFTGQRYSVILNANQEPGNYRIRAIPNAGVPGLVGTVDEGVNSAILRYAGAPIEEPSSDPPANPVDLREWELHAFSGPGFDPSAPGTPEIGAADVVLPLQFTFVGGKFQVNGVAYESPDVPTLLQIMSGRNPGELMPEGSVHYLPRNQVVEVQIPSGSISNSGPHPFHLHGHAFSVVRSAGNSTPNFVNPVKRDVVSIGGASDSVTIRFVTDNPGPWFFHCHIEPHLVDGLAIVFAEAMEDTVQANPLPEDREYCSVLHAFSGNLC val_WT_idx006367 val +reduced glutathione OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](CO)OC(O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O MAKIADLYYKADPFQIIEEGFDPNYAKVSESIFSLGNEYMGVRGYFEEGYSSDSLVGSYFNGIYERAEVSSQNYKGIIDYTEFMVNSVDYFYTKVSLDGEQLDLAKVKINQFRRYLDLKTGVLKRSFIWELQNGKQIEIMFERFLSMSDACMAGQRIRFLPLNFDGKLNVSLGLDFTRPHYMTGKNYFTCVEGSAEEDSAAEKNSLTEEISKAEENSMVEENSQAEEKSLALEDSAKDDSLFLIGTTKNTGQKIASMCKIDVPNSATGNIEKEENKIAIAYQIELKKQRETVITKVICNLVCKKKDESEYKKFNVRCEEKWNNRANFHYDQLLAESIMWWKEKWKESDIVIEGDELNQQGIRYCIFQMHQTYHGTEAGTNIGAKGLTGEAYSGNAFWDTETYCLPFYIFNNLKAAKNLLMFRYETLEEAKLRAKELDCKGAFYPIATISGRECCSLWQHSSLQLQASTGVAYGIWSYVKLTNDVEFLHQYGIPMLIEISRMLVTRGDYNADGTKYGYYGVMGPDEFQMMVNHNCYTNVLGKLTLKFTYDVMKQLKEEGLSEQEIVNRYQVSSEEIEDFKKKADDMWIPYHADTLLFEQHQGYFDLPHVDVDAIPIEEFPLYHHWTYDRIYRNDMIKQPDVLMMMLLFNSNFTIDQLKANYEFYEPRCIHESSLSPSVHSILASQLKKHKEAYQFFGFATRMDLDNYNRNTDEGLHTTSIAAAWMNIVYGFGGMRADGELLSFTPSIPETWTSYSFRIGYRGNVILVEVSKKEATFQVLEGSDVLVKIYENEYTLDQSKLKLEIPC val_WT_idx008805 val +p-nitrophenyl acetate Oc1ccccc1O GIASPYAPMGVATPVDGGYILNGRWSFSSGTDHCDWVMIGAAVGDKDGNRLNPPQSLHVLLPRSDYRIDHDSWNVVGLRGTGSKDLIVENAFLPEYRTLRAERVMGGVAWQDAGRDETLYKFPFSCIFPLGITSSLIGIAEGALNCYIESQRERVTVSGTAIKQDPYVLSNLGDAAAEIAASRAALLETVDRFWDLTERGIRGHLRATRDRTPDPGRRGHGGPCAPSNEIFFAGRRAGALQLSNPLQRFWRDAHAGLSHAIHVPGSIFHAATLTQLGEEPQGMNAGR val_WT_idx006576 val +nadph O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MKSHIGLIGLAVMGQNLALNIARKGYKVSVYNRTAQRTEEFVKNRVTNEEIEPHYDIESFVKSLERPRKIILMVKAGKPVDDTISQLLPHLEPGDLIIDGGNSHYMDTERRFKELSEKGILFLGMGVSGGEYGALHGPSLMPGGSREAYNLVEEILLEIAAKTEDGPCCTYVGERSAGHFVKMVHNGIEYAIMQAIAEVYHIMRDVLSLSSEEMSSIFEEWNRGELSSFLVEITYKILRKKDEETGKPMVDVILDKAEQKGTGKWTSQAALDLGIPTPSINLAVVERVISHFKDIRTRLSKLYNKRRSATQGSEEFLRDLRNSLFFAMFMAFSQGMWLIAEASKEFGYGVSLSEVLRIWKGGCIIRAKLIDTLRRYISNENAYLLENEEVMNLLKGKIDSLKNILKASIENEIPVPVLSSSYNYFMSLTEERLPANLIQAQRDFFGAHTFERVDREGVFHINWEEGEIG val_WT_idx000821 val +3-hydroxyphenylacetyl-coa CCCCCCCC1CCC(=O)O1 MRIPLVGKDSIESKDIGFTLIHEHLRVFSEAVRQQWPHLYNEDEEFRNAVNEVKRAMQFGVKTIVDPTVMGLGRDIRFMEKVVKATGINLVAGTGIYIYIDLPFYFLNRSIDEIADLFIHDIKEGIQGTLNKAGFVKIAADEPGITKDVEKVIRAAAIANKETKVPIITHSNAHNNTGLEQQRILTEEGVDPGKILIGHLGDTDNIDYIKKIADKGSFIGLDRYGLDLFLPVDKRNETTLRLIKDGYSDKIMISHDYCCTIDMGTAKPEYKPKLAPRWSITLIFEDTIPFLKRNGVNEEVIATIFKENPKKFFS val_MD_idx006609 val +nad+ CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MSLEALFNPKSVAVIGASAKPGKIGYAIMKNLIEYGYEGKIYPVNIKGGEIEINGRKFKVYKSVLEIPDEVDMAVIVVPAKFVPQVLEECGQKGVKVVPIISSGFGELGEEGKKVEQQLVETARKYGMRILGPNIFGVVYTPAKLNATFGPTDVLPGPLALISQSGALGIALMGWTILEKIGLSAVVSVGNKADIDDADLLEFFKDDENTRAILIYMEGVKDGRRFMEVAKEVSKKKPIIVIKAGRSERGAKAAASHTGSLAGSDKVYSAAFKQSGVLRAYTIGEAFDWARALSNLPEPQGDNVVIITNGGGIGVMATDAAEEEGLHLYDNLEELKIFANHMPPFGSYKNPVDLTGMADGKSYEGAIRDALAHPEMHSIAVLYCQTAVLDPRELAEIVIREYNESGRKKPLVVAIVGGIEAKEAIDMLNENGIPAYPEPERAIKALSALYKWSKWKAKHKEK val_WT_idx004568 val +butanol OC[C@H]1OC(O)[C@H](O)[C@H](O)[C@@H]1O MVIKESFEIARQVYEKWGINIEEVLENLQQASISHPLLAGDDVKRFEADASELSGGIDVTGNYPGKQEMLKNKAGFRESAVINSRKTSTYTPIMQKTNGEKVERRSVRTETFGKLGNWGKKNGYRAGFKSYLFSHEKQQMDGRGLFRIRELENLGSTHCIRSRRIGEYLARAGHMLTIYDPDAIRRSKRPIDSKEAIKRIMDKIFSVEINEKYNLDAVESKLFGIGSESFVVGSHEFYLGYALQNNKIYLLDTGHFHPTETVSNKISSILLYSDRLALHVSRPVRWDSDHVVILDDELREIALEIVRNDALHKVLIGLDFFDASINRLAAWVIGTRNMIKALLYAMLMPHEYLKQLQEKGNFTERLAVMEEFKTYPFGAIWDYYCEKMNVPVREEWLKEIQKYEEEVLTKRL val_WT_idx013563 val +nadph Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MYRYLAKALLPSRAGPAALGSAANHSAALLGRGRGQPAAASQPGLALAARRHYSELVADREDDPNFFKMVEGFFDRGASIVEDKLVKDLRTQESEEQKRNRVRGILRIIKPCNHVLSLSFPIRRDDGSWEVIEGYRAQHSQHRTPCKGGIRYSTDVSVDEVKALASLMTYKCAVVDVPFGGAKAGVKINPKNYTENELEKITRRFTMELAKKGFIGPGVDVPAPDMNTGEREMSWIADTYASTIGHYDINAHACVTGKPISQGGIHGRISATGRGVFHGIENFINEASYMSILGMTPGFRDKTFVVQGFGNVGLHSMRYLHRFGAKCIAVGESDGSIWNPDGIDPKELEDFKLQHGSILGFPKAKPYEGSILEVDCDILIPAATEKQLTKSNAPRVKAKIIAEGANGPTTPEADKIFLERNILVIPDLYLNAGGVTVSYFEWLKNLNHVSYGRLTFKYERDSNYHLLLSVQESLERKFGKHGGTIPIVPTAEFQDSISGASEKDIVHSALAYTMERSARQIMHTAMKYNLGLDLRTAAYVNAIEKVFKVYSEAGVTFT val_WT_idx001765 val +nh3 [C-]#N MASVSRRLLRRETIPCFSHTVRKLFSTVGSPSFAQRLRDLPKDFPSTNAKRDASLLIGKTPLVFLNKVTEGCEAYVAAKQEHFQPTCSIKDRPAIAMIADAEKKKLIIPGKTTLIEPTSGNMGISLAFMAAMKGYRIIMTMPSYTSLERRVTMRSFGAELVLTDPAKGMGGTVKKAYDLLDSTPDAFMCQQFANPANTQIHFDTTGPEIWEDTLGNVDIFVMGIGSGGTVSGVGRYLKSKNPNVKIYGVEPAESNILNGGKPGPHAITGNGVGFKPEILDMDVMESVLEVSSEDAIKMARELALKEGLMVGISSGANTVAAIRLAKMPENKGKLIVTIHASFGERYLSSVLFDELRKEAEEMKPVSVD val_WT_idx004279 val +alpha-d-glucose 1-phosphate O=C([O-])/C=C/c1ccccc1 MITVAAPEAQPQVAAAVDEAPPEAVTVFRSKLPDIDIPSHLPLHEYCFARAAELPDAPCLIAAATGRTYTFAETRLLCRRAAAALHRLGVGHGDRVMVLLQNCVEFAVAFFAASFLGAVTTAANPFCTPQEIHKQFKASGVKLILTQSVYVDKLRQHEAFPRIDACTVGDDTLTVITIDDDEATPEGCLPFWDLIADADEGSVPEVAISPDDPVALPFSSGTTGLPKGVVLTHRSVVSGVAQQVDGENPNLHMGAGDVALCVLPLFHIFSLNSVLLCAVRAGAAVALMPRFEMGAMLGAIERWRVTVAAVVPPLVLALAKNPFVERHDLSSIRIVLSGAAPLGKELEDALRARLPQAIFGQGYGMTEAGPVLSMCPAFAKEPTPAKSGSCGTVVRNAELKVVDPDTGFSLGRNLPGEICIRGPQIMKGYLNDPEATAATIDVEGWLHTGDIGYVDDDDEVFIVDRVKELIKFKGFQVPPAELESLLIAHPSIADAAVVPQKDDVAGEVPVAFVVRAADSDITEESIKEFISKQVVFYKRLHKVHFIHAIPKSASGKILRRELRAKLAAC val_WT_idx013860 val +nadph CCN1CCN(C(O)=N[C@@H](C(O)=N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O MSIQHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDKLGARVGYIELDLNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVEYSPVTEKHLTDGMTVRELCSAAITMGDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDRWEPELNEAIPNDERDTTMPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAE val_WT_idx003628 val +nad+ Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O MSTAGKVIKCKAAVLWEEKKPFSIEEVEVAPPKAHEVRIKMVATGICRSDDHVVSGTLVTPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFTPQCGKCRVCKHPEGNFCLKNDLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVTALSCCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGAIFGGFKSKDSVPKLVADFMAKKFALDPLITHVLPFEKINEGFDLLRSGESIRTILTF val_WT_idx000126 val +p-nitrophenyl butyrate CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP(=O)(O)O MLEQVILFTILMGFLISVLLSPILIPFLRRLKFGQSIREEGPKSHQKKSGTPTMGGVMIILSIIVTTIVMTQKFSEISPEMVLLLFVTLGYGLLGFLDDYIKVVMKRNLGLTSKQKLIGQIIIAVVFYAVYHYYNFATDIRIPGTDLSFDLGWAYFILVLFMLVGGSNAVNLTDGLNGLLSGTAAIAFGAFAILAWNQSQYDVAIFSVAVVGAVLGFLVFNAHPAKVFMGDTGSLALGGAIVTIAILTKLEILLVIIGGVFVIETLSVILQVISFKTTGKRIFKMSPLHHHYELVGWSEWRVVVTFWAAGLLLAVLGIYIEVWL val_MD_idx006530 val +2,3-dihydroxybiphenyl N[C@@H](CC(=O)O)C(O)=N[C@@H](Cc1cnc[nH]1)C(=O)O MTEAMKITLSTQPADARWGDKATYSINNDGITLHLNGKDDLGLIQRAARKIDGLGIKQVALTGEGWDTERCWAFWAGYKGPKGVRTVMWPDLDDAQRQELDNRLTIIDWVRDTINAPAEELGPEQLAQRAVDLLCSVACDSVTYRITKGEDLREQNYMGLHTVGRGSERPPVLLALDYNPTGDKDAPVYACLVGKGITFDSGGYSIKQSAFMDSMKSDMGGAATVTGALAFAITRGLNKRVKLFLCCADNLISGNAFKLGDIIRYRNGKNVEVMNTDAEGRLVLADGLIDASAQHPQLIIDMATLTGAAKTALGNDYHALFSFDDTLAGRLLTSAAQENEPFWRLPLAEFHRNQLPSNFAELNNTGSAAYPAGASTAAGFLSHFVENYREGWLHIDCSATYRKAPVEQWAAGATGLGVRTIANLLTA val_WT_idx011452 val +adenine CC(O)=N[C@@H](CC(=O)O)C(=O)O MCAQVWLLTDRLIREDYPQVQILRALRQRCSEQDVGFRAVFLDQIAVTVVGGHLGLQLSQKPLTTFPDVVVVRVSTPSVQSDSEITILRHLEKLGCRLVNRPQSILNCINKFWTFQELAGHGVPMPDTFSYGGHEDFSKMIDEAEPLGYPVVVKSTRGHRGKAVFLARDKHHLSDICHLVRHDVPYLFQKYVKESHGKDIRVVVVGGQVIGSMLRCSTDGRMQSNCFLGGVGVKCPLTEQGKQLAIQVSNILGMDFCGIDLLIMDDGSFTVCEANANVGFLAFDQACNLDVGAIIADYAMSLLPNRQTGKMAILPGLASPREKNEPNGCVSAQGVAESVYAITNGSTSSESEPELGEARDSSVKTMGAPPAHVAQAWLQH val_WT_idx014096 val +l-glyceraldehyde N=C(O)CC[C@@H](N)C(=O)O MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTRDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL val_MD_idx000822 val +pyridine-2-aldehyde O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1 MPMTLGYWDIRGLAHAIRLLLEYTDSSYVEKKYTLGDAPDYDRSQWLNEKFKLGLDFPNLPYLIDGAHKITQSNAILRYIARKHNLCGETEEEKIRVDILENQVMDNHMELVRLCYDPDFEKLKPKYLEELPEKLKLYSEFLGKRPWFAGDKITFVDFLAYDVLDMKRIFEPKCLDAFLNLKDFISRFEGLKKISAYMKSSQFLRGLLFGKSATWNSK val_WT_idx002375 val +catechol Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MGFTKKSLDQIDVKDKRVFMRVDFNVPMEKGKITNTKRIDATIPSIQYCLDHGCKAVVLASHLGRPDGHVVPELTLKPVAEKLEEILKHKVIFLNDCVGEEVIKACANPAPGSVILLENVRFHPEEEGSSIVDGKKVKADPEKVKEFREQLTKLGDVYVNDAFGTVHRAHSTMVGVNLSPKVSGFLVKKELGYFAKAFDHINRPYLGILGGAKVADKIPIINNFLEKVDQLIICGGMAYTFLAASKNMKIGKSLFDASKVEMCKELLAKAEAKKVEILLPFDFVACDKFGEDANTQICTLEEGIPEGWEGVDCGPKTSALWREKILAAKTIMWNGPCGVFEIDKFSAGTKALCEAVAAATQAGVLTIVGGGDTPTALKKFGLDKQVSHISTGGGASLELLQGLPLPGVANLDDAE val_WT_idx002758 val +4-trimethylammoniobutanoate N=C(O)/C=C\C(=O)O MGNDLGSYERQGFGAALPLKAPYGLLIVDFVNGFADPAQFGGGNIAAAIETTRTVLAAARERGWAVAHSRIVYADDDADGNIFSIKVPGMLTLKEHAPASAIVPQLAPQAGEYVVRKSTPSAFYGTMLAAWLAQRGVQTLLVAGATTSGCVRASVVDAMSAGFRPLVLSDCVGDRALGPHEANLFDMRQKYAAVMTHDEALAKTK val_WT_idx011575 val +methyl-alpha-d-glucopyranoside OC[C@H]1O[C@@H](O[C@@H]2[C@@H](CO)O[C@](O)(CO)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O MAKHAPIFPNVQGFLHGGDYNPDQWLAYPDVLEQDVQLMREAKWNVVSLGIFSWVSLEPEEGVFTFEWLDEAIERLTHAGVRILLATPSGARPAWLSAKYPEVLRVGPDGRRNRHGGRHNHCYTSPIYREKVRIINRKLAERYAHHPGVIGWHVSNEYGGECHCPLCQDAFRKWLKRKYKTLDALNHAWWTPFWSHTYTDWSQIESPMPHGETSIHGLNLDWKRFVTDQTVDFCRHEIEPLKQVNPHLPVTTNFMGTYPGLNYWRFRDVLDVISWDSYPRWHAHETLVPEAVHTAMVHDLNRAILKKPFLLMESTPSVTNWQAVSKQKRPGVHVLVSLQAVAHGADSVQYFQWRKSRGSYEKFHGAVVDHVGHANTRVFRDVQAVGEMLERLAPMAGAEVKADAAVIFDWENRWALEDAKGPRNIGMHYEETVVNHYAALWRMGVPMDVIDEEQPLDGYKLVVAPMLYMVRPGVAERMKAFVEQGGSLVLTYWSGIVDENDLVFLGGFPGPLRELAGVWAEEIDALYDGERVPVRAVDGNPLGLAGHYEARELCEVIHLEGAEPIAVYGADYYAGMPAATVHRVGKGKVYYIAARLDDAFLRDFFARVAAEAGVARAIERELPDGVNAMVRAGDGVEYVMLMNFTPEAREVALDEAEYKPLYGEAPTDGAVRLPAYGVSVLERPARNG val_WT_idx011236 val +nadph CCSC[C@H](N)C(=O)O MEIPFAESWKIKMIEPIKKSTREEREQWLKEAHYNVFQLKAEQVYIDLLTDSGTGSMSDRQWAAMMLGDESYAGATSFYKFEETVQKILGMKYIIPTHQGRAAENVLFSYLVKEGNVIPGNAHFDTTKGHIESRKAHAIDVTTDDAKDTQKEVPFKGNVCLKKLEKVLQENKGNVPFMVLTVTNNTVGGQPVSMKNIKETCALCHQYGIPVVMDSARFAENAYFIKVREEGYADKSIKEIVREMYAEADAATMSAKKDGVVNMGGFIATNNKEWFEGAKMFCIPMEGYVTYGGMSGRDLNALAQGLDENTEFDMLQTRIHQVEYLAKKLDEYGIPYQRPAGGHAIFVDASKVLTHVPKEEFPAQTLTCELYLEAGIRGVEVGYMLADRDPETGENRFGGLDLLRLAIPRRVYTDNHMNVIAAAVKKVFDRRESVTRGVAIEWEAPLMRHFTVQLKRLG val_WT_idx012875 val +allantoate O=CC(=O)O MAKMRAVDAAMYVLEKEGITTAFGVPGAAINPFYSAMRKHGGIRHILARHDEGASHMAEGYTRATAGNIGVCLGTSGPAGTDMITALYSASADSIPILCITGQAPRARLHKEDFQAVDIEAIAKPVSKMAVTVREAALVPRVLQQAFHLMRSGRPGPVLVDLPFDVQVAEIEFDPDMYEPLPVYKPAASRMQIEKAVEMLIQAERPVIVAGGGVINADAAALLQQFAELTSVPVIPTLMGWGCIPDDHELMAGMVGLQTAHRYGNATLLASDMVFGIGNRFANRHTGSVEKYTEGRKIVHIDIEPTQIGRVLCPDLGIVSDAKAALTLLVEVAQEMQKAGRLPCRKEWVADCQQRKRTLLRKTHFDNVPVKPQRVYEEMNKAFGRDVCYVTTIGLSQIAAAQMLHVFKDRHWINCGQAGPLGWTIPAALGVCAADPKRNVVAISGDFDFQFLIEELAVGAQFNIPYIHVLVNNAYLGLIRQSQRAFDMDYCVQLAFENINSSEVNGYGVDHVKVAEGLGCKAIRVFKPEDIAPAFEQAKALMAQYRVPVVVEVILERVTNISMGSELDNVMEFEDIADNAADAPTETCFMHYE val_MD_idx007910 val +penicillin g NCc1ccc([N+](=O)[O-])cc1 MSNKCDVVVVGGGISGMAAAKLLHDSGLNVVVLEARDRVGGRTYTLRNQKVKYVDLGGSYVGPTQNRILRLAKELGLETYKVNEVERLIHHVKGKSYPFRGPFPPVWNPITYLDHNNFWRTMDDMGREIPSDAPWKAPLAEEWDNMTMKELLDKLCWTESAKQLATLFVNLCVTAETHEVSALWFLWYVKQCGGTTRIISTTNGGQERKFVGGSGQVSERIMDLLGDRVKLERPVIYIDQTRENVLVETLNHEMYEAKYVISAIPPTLGMKIHFNPPLPMMRNQMITRVPLGSVIKCIVYYKEPFWRKKDYCGTMIIDGEEAPVAYTLDDTKPEGNYAAIMGFILAHKARKLARLTKEERLKKLCELYAKVLGSLEALEPVHYEEKNWCEEQYSGGCYTTYFPPGILTQYGRVLRQPVDRIYFAGTETATHWSGYMEGAVEAGERAAREILHAMGKIPEDEIWQSEPESVDVPAQPITTTFLERHLPSVPGLLRLIGLTTIFSATALGFLAHKRGLLVRV val_WT_idx007691 val +l-glutamate O=C(O)[C@@H]1C[C@@H](O)CN1 MRSIKTVHVISAHAEGEVGDVIVGGVKPPPGETIWEQSRFIARDETLRNFVLNEPRGGVFRHVNLLVPPKHPDADAAFIIMEPEDTPPMSGSNSICVSTVLLDGGIVPMQEPETHMLLEAPGGLVKVRAECRNGKAERIFVQNLPSFAAKLDAELEVEGLGKLKVDTAYGGDSFVIVDAEAMGFSLKPEEAHEIARLGVRITNAANKALGFDHPENPDWRHFSFCLFAGKVERTAEGLRAGAAVAIQPGKVDRSPTGTALSARMAVLHARGEMKEGETLTAVSLIGSTFTGRILGTTTVGDRPAILPEISGRGWITGIHQHMLDPSDPWPEGYRLTDTWGAR val_WT_idx004316 val +h2o2 N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MEVGFLGLGIMGKAMSMNLLKNGFKVTVWNRTLSKCDELVEHGASVCESPAEVIKKCKYTIAMLSDPCAALSVVFDKGGVLEQICEGKGYIDMSAVDAETSLKINEAITGKGGRFVEGPVSGSKKPAEDGQLIILAAGDKALFEESIPAFDVLGKRSFYLGQVGNGAKMKLIVNMIMGSMMNAFSEGLVLADKSGLSSDTLLDILDLGAMTNPMFKGKGPSMNKSSYPPAFPLKHQQKDMRLALALGDENAVSMPVAAAANEAFKKARSLGLGDLDFSAVIEAVKFSRE val_MD_idx003176 val +s-adenosyl-l-methionine COC(=O)C(=O)c1ccccc1 MDIDRLFSVKGMNAVVLGASSGIGKAIAEMFSEMGGKVVLSDIDEEGLKRLSDSLRSRGHEVNHMKCDITDLNQVKKLVNFSLSVYGNVDALYVTPSINVRKSIENYTYEDFEKVINVNLKGNFMVVKEFLSVMKNNKGGGSVVLFSSIRGTVVEPGQSVYAMTKAGIIQLAKVAAAEYGKYNIRVNVIAPGVVDTPLTRQIKSDPEWFKAYTEKTILKRWATPEEIANVALFLAMPASSYITGTVIYVDGGWTAIDGRYDPKV val_WT_idx004809 val +pyridoxal phosphate C[C@H](O)[C@H](N)C(=O)O MTQTAPRYDFASDNVAGAMPEVMEALIAANAGTASGYGTDHVSRAAADRIRAALDADAQVRFTASGTAANAFALTLLAQPHEAVLAHEHAHICTNSTGAPGFFGQGVGLIGLPGASGKMELAALEAALAQPDVSYRQPAAALSLTTATEYGTVYSEDHLRALIAPVKAKGYGVHLDGARLANAVAGGFDLKSIAKMGVDILVMGGTKAGSTPTEAVVFLNPDHAKRLDARLKHAGQLISKGRFLAAPWLGLLGENGQTAPWAARAAHANAMAQKLAALMPVPIKHPVEANGIFVEMDELALERLRGEGWFVYRFLDGTVRFMCSWATTPEMVEDLGAALKRVA val_MD_idx008076 val +shikimate CCCCC(=O)Oc1ccc([N+](=O)[O-])cc1 MPLDPRIKELLESGFIVPIGKASVDEVRKIFRQLASAAPKVEVGKVEDIKIPGSEANINARVYLPKANGPYGVLIYLHGGGFVIGDVESYDPLCRAITNACNCVVVSVDYRLAPEYKFPSAVIDSFDATNWVYNNLDKFDGKMGVAIAGDSAGGNLAAVVALLSKGKLNLKYQILIYPAVGFDSVSRSMIEYSDGFFLTREHIEWFGSQYLRSPADLLDFRFSPILVQDLSGLPPALIITAEYDPLRDQGEAYANRLLQAGVPVTSVRFNNVIHGFLSFFPLIEQGRDAIGLIGSVLRRAFYDKS val_WT_idx010323 val +nadh N[C@@H](CCC[C@H](N=C(O)CCC(=O)O)C(=O)O)C(=O)O MLDLRGDPIELTAALIDIPSESRKEARIADEVEAALRAQASGFEIIRNGNAVLARTKLNRSSRVLLAGHLDTVPVAGNLPSRRENDQLHGCGAADMKSGDAVFLHLAATLAEPTHDLTLVFYDCEEIDSAANGLGRIQRELPDWLSADVAILGEPTAGCIEAGCQGTLRVVLSVTGTRAHSARSWLGDNAIHKLGAVLDRLAVYRARSVDIDGCTYREGLSAVRVAGGVAGNVIPDAASVTINYRFAPDRSVAAALQHVHDVFDGLDVQIEQTDAAAGALPGLSEPAAKALVEAAGGQVRAKYGWTDVSRFAALGIPAVNYGPGDPNLAHCRDERVPVGNITAAVDLLRRYLGG val_WT_idx011665 val +creatine Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 MATPPKRSCPSFSASSEGTRIKKISIEGNIAAGKSTFVNILKQLCEDWEVVPEPVARWCNVQSTQDEFEELTMSQKNGGNVLQMMYEKPERWSFTFQTYACLSMIRAQLASLNGKLKDAEKPVLFFERSVYSSRYIFASNLYESECMNETEWTIYQDWHDWMNNQFGQSLELDGIIYLQATPETCLHRIYLRGRNEEQGIPLEYLEKLHYKHESWLLHRTLKTNFDYLQEVPILTLDVNEDFKDKYESLVEKVKEFLSTL val_MD_idx006187 val +l-malate [Cl-].[K+] MVDKKSRGHINSDLEFKKKKHAREMKYQVLSFGLMIGLTIVAFLTVATDGVGSWFTIPFIILLAAIQVIFQLYYFMHMNQKGHEAPALFLYSGVFVAFITVLAFVTIIWW val_WT_idx002020 val +p-nitrophenyl butyrate Oc1ccccc1O MHAYLHCLSHSPLVGYVDPAQEVLDEVNGVIASARERIAAFSPELVVLFAPDHYNGFFYDVMPPFCLGVGATAIGDFGSAAGELPVPVELAEACAHAVMKSGIDLAVSYCMQVDHGFAQPLEFLLGGLDKVPVLPVFINGVATPLPGFQRTRMLGEAIGRFTSTLNKRVLFLGSGGLSHQPPVPELAKADAHMRDRLLGSGKDLPASERELRQQRVISAAEKFVEDQRTLHPLNPIWDNQFMTLLEQGRIQELDAVSNEELSAIAGKSTHEIKTWVAAFAAISAFGNWRSEGRYYRPIPEWIAGFGSLSARTEN val_WT_idx006528 val +1-octanol O=C(O)[C@@H]1CC(O)=NC(O)=N1 MSASLAINFLNHTYENPFMNASGVHCMSTKELDELKDSRAGAFITKSSTTSKREGNPEPRYFSVPLGSINSMGLPNEGFDYYLKYALEYQKNGSTSTPLFFSVAGMSVEENLKMLQKIQDSDFNGITELNLSCPNVPGKPQVAYDFELTKEILTKVFEFFKKPLGVKLPPYFDFAHFDIMAGILNQLPLSYVNCINSIGNGLYINVETESVVVKPKNGFGGIGGEYVKPTALANVRAFYTRLNPTIKIIGTGGIKTGQDAFEHLLCGATMLQVGTELYKEGVSIFDRLERELKELMDKKGYTSIEQFRGKLNSL val_WT_idx001721 val +hip-his-leu N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAAKKVFGSAEASNLVTELRRSFDDGVTRGYEWRVTQLKKLMIICDNHEPEIVAALRDDLGKPELESSVYEVSLLRNSIKLALKQLKNWMAPEKAKTSLTTFPASAEIVSEPLGVVLVISAWNYPFLLSIDPVIGAISAGNAVVLKPSELAPASSALLTKLLEQYLDPSAVRVVEGAVTETSALLEQKWDKIFYTGSSKIGRVIMAAAAKHLTPVVLELGGKSPVVVDSDTDLKVTVRRIIVGKWGCNNGQACVSPDYILTTKEYAPKLIDAMKLELEKFYGKNPIESKDMSRIVNSNHFDRLSKLLDEKEVSDKIVYGGEKDRENLKIAPTILLDVPLDSLIMSEEIFGPLLPILTLNNLEESFDVIRSRPKPLAAYLFTHNKKLKERFAATVSAGGIVVNDIAVHLALHTLPFGGVGESGMGAYHGKFSFDAFSHKKAVLYRSLFGDSAVRYPPYSRGKLRLLKALVDSNIFDLFKVLLGLA val_WT_idx007148 val +1,5-anhydro-d-fructose O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1 MRRSVYLDNTIEFLRGRVYLGAYDYTPEDTDELVFFTVEDAIFYNSFHLDFGPMNIGHLYRFAVIFHEILNDPENANKAVVFYSSASTRQRANAACMLCCYMILVQAWTPHQVLQPLAQVDPPFMPFRDAGYSNADFEITIQDVVYGVWRAKEKGLIDLHSFNLESYEKYEHVEFGDFNVLTPDFIAFASPQEDHPKGYLATKSSHLNQPFKSVLNFFANNNVQLVVRLNSHLYNKKHFEDIGIQHLDLIFEAGTCPDLSIVKNFVGAAETIIKRGGKIAVHCKAGLGRTGCLIGAHLIYTYGFTANECIGFLRFIRPGMVVGPQQHWLYLHQNDFREWKYTTRISLKPSEAIGGLYPLISLEEYRLQKKKLKDDKRVAQNNIEGELRDLTMTPPSNGHGALSARNSSQPSTANNGSNSFKSSAVPQTSPGQPRKGQNGSNTIEDINNNRNPTSHANRKVVIESNNSDDESMQDTNGTSNHYPKVSRKKNDISSASSSRMEDNEPSATNINNAADDTILRQLLPKNRRVTSGRRTTSAAGGIRKISGSIKK val_MD_idx001731 val +atp N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKEAIAEKRASWRKATENGFKVGTYEELIPQADLVINLTPDKQHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG val_WT_idx005685 val +p-nitrophenyl butyrate Oc1cccc(-c2ccccc2)c1O MQSNAQTAPLAVHSVDEFVFSVPDIEEARRFYSNFGLDVRDEGEYLALYTHGHPQRWARIRQGDRKRLLWLSMGIHASDAERFAAHLDSQGIARIAAPPGADPGGLWIEAPDGLALQLRIARKSSPSAPAPQEPRQASGNAGRAPARSQVRQVKPLYLSHILLFSADVVGATRFYVDALGLRVSDISGDVIAFIHSPHGSDHHLIALAKSHGLGLHHSSWCVPSIDAVGLGMEQMGAAGYAEGWGVGRHVLGSNYFRYVRDPWGSYAEYSYDIDYIAEGQQWPSGDYPPEDSLYVWGPALPPDFIVNYERDA val_WT_idx006570 val +6-phospho-d-gluconate N[C@@H](CCC(=O)O)C(=O)O MKIGIFSSGVGGLTVLKAIRNRYRKVDIVYLGDTARVPYGIRSKDTIIRYSLECAGFLKDKGVDIIVVACNTASAYALERLKKEINVPVFGVIEPGVKEALKKSRNKKIGVIGTPATVKSGAYQRKLEEGGADVFAKACPLFVPLAEEGLLEGEITRKVVEHYLKEFKGKIDTLILGCTHYPLLKKEIKKFLGDVEVVDSSEALSLSLHNFIKDDGSSSLELFFTDLSPNLQFLIKLILGRDYPVKLAEGVFTH val_MD_idx002261 val +cellotetraose N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MENKVLTVCPYCGAGCNLYLVVEDGKIVRAEPANGRTNEGNLCLKGHYGWDFLNDPKILTSRLKKPMIRKNGQLEEVSWEEAIGFTASKLKEIKEKYGPDSIMGTGCARGSGNEANYIMQKFMRAVIGTNNVDHCARVUHAPSVAGLAYVLGNGAMSNGIHEIDDCDLVFIFGYNGADSHPIVARRIVNAKRKGAKIVVTDPRITESARIADLWLPIKNGTNMILVNAFANVLINEGLYNKQYVEEHTVGFEEYKALVEKYTPEYAEKMTGVPAEDIRKSMRMYSKAKNAMILYGMGVCQFGQAVDVVKGLASLALLTGNFGRPNVGIGPVRGQNNVQGACDMGALPNVYPGYQSVTNDAIREKFENAWGVKLPNKVGYHLTEVPHLVLKEDKIKAYYIMGEDPVQSDPDAAEVREALDKLELVIVQDIFMNKTALHADVILPATSWGEHEGVYSSADRGFQRFRKAIEPTGDVKPDWQIISEIAKAMGYDMNYKNTKEIWDELRNLCPNFKGASYERLEELGGIQWPCPSEDHPGTSYLYKGNKFNTPSGKANLFAAEWRAPMESTDKEYPLVLSTVREVGHYSVRTMTGNCRALQQLADEPGYVQINPEDAKNLNILDQEFVRISSRRGSVVAKALVTDRVNKGAVYMTYQWWVGACNELTLNNLDPISKTPEYKYCAVKVENIKDQKAAEQYVQDEYTKIRKKMNINLECCK val_WT_idx007051 val +nadp+ CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MDTTVPTFSLAELQQGLHQDEFRRCLRDKGLFYLTDCGLTDTELKSAKDLVIDFFEHGSEAEKRAVTSPVPTMRRGFTGLESESTAQITNTGSYSDYSMCYSMGTADNLFPSGDFERIWTQYFDRQYTASRAVAREVLRATGTEPDGGVEAFLDCEPLLRFRYFPQVPEHRSAEEQPLRMAPHYDLSMVTLIQQTPCANGFVSLQAEVGGAFTDLPYRPDAVLVFCGAIATLVTGGQVKAPRHHVAAPRRDQIAGSSRTSSVFFLRPNADFTFSVPLARECGFDVSLDGETATFQDWIGGNYVKIRRTSKA val_MD_idx003860 val +p-nitrophenyl butyrate Cc1cc(C[C@H](N)C(=O)O)ccc1O MTAPADTVHPAGQPDYVAQVATVPFRLGRPEELPGTLDELRAAVSARAGEAVRGLNRPGARTDLAALLAATERTRAALAPVGAGPVGDDPSESEANRDNDLAFGIVRTRGPVAELLVDAALAALAGILEVAVDRGSDLEDAAWQRFIGGFDALLGWLADPHSAPRPATVPGAGPAGPPVHQDALRRWVRGHHVFMVLAQGCALATACLRDSAARGDLPGAEASAAAAEALMRGCQGALLYAGDANREQYNEQIRPTLMPPVAPPKMSGLHWRDHEVLIKELAGSRDAWEWLSAQGSERPATFRAALAETYDSHIGVCGHFVGDQSPSLLAAQGSTRSAVGVIGQFRKIRLSALPEQPATQQGEPS val_WT_idx006496 val +d-glucose 6-phosphate Cc1cc(NS(=O)(=O)c2ccc(N)cc2)no1 MCSLKWDYDLRCGEYTLNLNEKTLIMGILNVTPDSFSDGGSYNEVDAAVRHAKEMRDEGAHIIDIGGESTRPGFAKVSVEEEIKRVVPMIQAVSKEVKLPISIDTYKAEVAKQAIEAGAHIINDIWGAKAEPKIAEVAAHYDVPIILMHNRDNMNYRNLMADMIADLYDSIKIAKDAGVRDENIILDPGIGFAKTPEQNLEAMRNLEQLNVLGYPVLLGTSRKSFIGHVLDLPVEERLEGTGATVCLGIEKGCEFVRVHDVKEMSRMAKMMDAMIGKGVK val_WT_idx009085 val +d-galactose O=C([O-])[C@H](O)CO MKIVIAPDSYKESLSASEVAQAIEKGFREIFPDAQYVSVPVADGGEGTVEAMIAATQGAERHAWVTGPLGEKVNASWGISGDGKTAFIEMAAASGLELVPAEKRDPLVTTSRGTGELILQALESGATNIIIGIGGSATNDGGAGMVQALGAKLCDANGNEIGFGGGSLNTLNDIDISGLDPRLKDCVIRVACDVTNPLVGDNGASRIFGPQKGASEAMIVELDNNLSHYAEVIKKALHVDVKDVPGAGAAGGMGAALMAFLGAELKSGIEIVTTALNLEEHIHDCTLVITGEGRIDSQSIHGKVPIGVANVAKKYHKPVIGIAGSLTDDVGVVHQHGIDAVFSVLTSIGTLDEAFRGAYDNICRASRNIAATLAIGMRNAG val_WT_idx002600 val +nad+ O=C(O)[C@@H]1C=CCN1 MNDFLLLLLVLFLGVPRSENHVINLEECFQEPEYENWLATASHGLTKTLNPKKIVIVGAGISGLTAAKLFREAGHEVVILEASDRVGGRIKTHREDGWYVDVGPMRVPQTHRIVREYIKKFNISLNPFRQTDENAWYLIKHVRQKMSANNPENFGYQLNPNERGKSASQLFDETLDKVTDDCTLQKEKYDSFSTKEYLIKEGKLSTGAVEMIGDFLNEEAGFHNSFLISVMDHFLFLNNSFDEITGGFDQLPERFFKDMDSIVHLNSTVEKIVHINNKVTVFYEGLSTNMRLVADYVLITATARATRLIKFVPPLSIPKTRALRSLIYASATKIILVCTDKFWEKDGIHGGRSITDLPSRVIYYPNHDFTNGIGVLLASYTWYSDSEFYTTLSDEKCVDVVMDDLVEIHNVSKDYLKSVCGKHVVQKWALDQYSMGAFSTYTPYQITHYSQMLAQNEGRIYFAGEYTAHPHGWIETSMKSAIREAINIHNA val_WT_idx001798 val +nadph CCC=O MTKKIKCALIGPGNIGTDLLAKLQRSPVLEPIWMVGIDPESDGLKRAREMGIKTTADGVDGLIPHMQADGVQIVFDATSAYVHADNSRKVNALGALMIDLTPAAIGPFCVPTVNLKEHVGKGEMNVNMVTCGGQATIPMVAAVSRVQPVAYGEIVATVSSKSAGPGTRKNIDEFTRTTAGAVEKVGGAKKGKAIIILNPAEPPLIMRDTVHCLLESEPDQAKITESIHAMIKEVQKYVPGYKLVNGPVFDGLRVSVYLEVEGLGDYLPKYAGNLDIMTAAAARTAEMFAEEILAGQLTLQPVHA val_WT_idx001586 val +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKIVLVLYDAGKHAADEEKLYGCTENKLGIANWLKDQGHELITTSDKEGETSELDKHIPDADIIITTPFHPAYITKERLDKAKNLKLVVVAGVGSDHIDLDYINQTGKKISVLEVTGSNVVSVAEHVVMTMLVLVRNFVPAHEQIINHDWEVAAIAKDAYDIEGKTIATIGAGRIGYRVLERLLPFNPKELLYYQHQALPKEAEEKVGARRVENIEELVAQADIVTVNAPLHAGTKGLINKELLSKFKKGAWLVNTARGAICVAEDVAAALESGQLRGYGGDVWFPQPAPKDHPWRDMRNKYGAGNAMTPHYSGTTLDAQTRYAEGTKNILESFFTGKFDYRPQDIILLNGEYVTKAYGKHDKK val_MD_idx003894 val +methyl methanethiolsulfonate N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MIMIMASKSSPHDLPDVSGLSIAVLGGTGDQGRGLARRFAMAGHEVILGERSAEAAQAVAAELGEGLPVRGMDNAGAAEAGDVVIVAVPWDGHRALLESLKDVLAGKIVVDCVNPLGFDKRGAYALPVEEGSAAEQAAAILPDSRVVAAFHHVSAVLLLDPEVEKVDLDVLVLGDDREATDVVRALAARIPGVRGVYGGRLRNAHQVEAFTANLISINRRYKAHAGIRITDI val_MD_idx004702 val +2-phospho-d-glycerate N[C@@H](Cc1ccccc1)C(=O)O MKTLSQAQSKTSSQQFSFTGNSSANVIIGNQKLTINDVARVARNGTLVSLTNNTDILQGIQASCDYINNAVESGEPIYGVTSGFGGMANVAISREQASELQTNLVWFLKTGAGNKLPLADVRAAMLLRANSHMRGASGIRLELIKRMEIFLNAGVTPYVYEFGSIGASGDLVPLSYITGSLIGLDPSFKVDFNGKEMDAPTALRQLNLSPLTLLPKEGLAMMNGTSVMTGIAANCVYDTQILTAIAMGVHALDIQALNGTNQSFHPFIHNSKPHPGQLWAADQMISLLANSCLVRDELDGKHDYRDHELIQDRYSLRCLPQYLGPIVDGISQIAKQIEIEINSVTDNPLIDVDNQASYHGGNFLGQYVGMGMDHLRYYIGLLAKHLDVQIALLASPEFSNGLPPSLLGNRERKVNMGLKGLQICGNSIMPLLTFYGNSIADRFPTHAEQFNQNINSQGYTSATLARRSVDIFQNYVAIALMFGVQAVDLRTYKKTGHYDARACLSPATERLYSAVRHVVGQKPTSDRPYIWNDNEQGLDEHIARISADIAAGGVIVQAVQDILPSLH val_MD_idx008419 val +l-tryptophan O[C@@H]1[C@@H](O)[C@H](O)OC[C@H]1O MKLPTLGKCVVRTLMGAVALGAISVNAQTLSSNSTGTNNGFYYTFWKDSGDASMTLLSGGRYQSSWGNSTNNWVGGKGWNPGNNSRVISYSGSYGVDSSQNSYLALYGWTRSPLIEYYVIESYGSYNPASCSGGTDYGSFQSDGATYNVRRCQRVNQPSIDGTQTFYQYFSVRNPKKGFGNISGTITFANHVNFWASKGLNLGNHNYQVLATEGYQSRGSSDITVSEGTSGGGTSSVGGASSSVNSSTGGGSSGGITVRARGANGSEHINLRVGGAVVANWTLGTSFQNYLYSGNASGDIQVQFDNDASGRDVVVDYIIVNGETRQAEDMEHNSAVYANGRCGGGSYSENMHCNGEIGFGYTYDCFSGNCSGGNGGSNSSAGNSSSGNTGGGGSNCSGYVGITFDDGPNSNTATLVNLLRQNNLTPVTWFNQGNNVASNAHLMSQQLSVGEVHNHSYTHPHMTSWTYQQVYDELNRTNQAIQNAGAPKPTLFRPPYGELNSTIQQAAQALGLRVVTWDVDSQDWNGASAAAIANAANQLQNGQVILMHDGSYTNTNSAIAQIATNLRAKGLCPGRIDPNTGRAVAPSSSGGSSSVALSSSSRSSSSAGGNTGGNCQCNWWGTFYPLCQTQTSGWGWENSRSCISTSTCNSQGTGGGGVVCN val_WT_idx003335 val +l-glutamate N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MIIGIPKEIKNNENRVAITPAGVVALTKAGHQILIEQGAGIGSGFEDVDYTAAGATIIPEAKDVWAKAEMVMAVKEPLSSEYGYFRKGLILFTYLHLAAEPELAKALVDSGVIAIAYETVEVNRTLPLLTPMSEVAGRMASQIGAQFLEKSKGGKGILLSGVPGVKRGKVTIIGGGVVGTNAAKIAVGLGADVTLIDLSADRLRQLDDQFGNDIQTLMSNPLNIAEAVKESDLVIGAVLIPGAKAPKLVTEEMIKSMTPGSVVVDVAIDQGGIIETVDQITTHDNPTYTKHGVVHYAVANMPGAVPRTSTIGLTNVTIPYAMQIANKGVEKAVAENPALALGVNVANGDVTYNAVARDLGYELVSVEDALKKTPVQA val_MD_idx004315 val +h2o2 OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]9CO)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO MVKVSPGKIGAVILQGSKVSLNFTVENDEGTPVKGTPFFNLKAQGKQQIYVVFEQAVIQPGEKATFNFEVKFDVPVGEAVAYFCFETDKAVCEERQVYIAGEGEAIYVAFVWHHHQAPQFYPDGSLKDEWAFIHVAKGDFYAYSGGPYKVHMETHKRIPGFIDVDHFSPSLLEQWLLFLSGKLRSSTATKEDVEGLLSFLREKIREGIVEPLGSVYAHTVLGLVLKKAKQRGLDEIAKKLIEWELREGLKIVEEALGRRPSGLWTPEMFWHMDLVDLYGSLGVRYTVLCEQHFTRAGGDKENIYEPYVVEDPISGRSVVVFFRDLKLSNWISFKVDFKNPEEADNEARRFVIELAKRREVAPGGIVTIALDGENWMIMPAYRKYAPYFLEKVLEYILESQVIRLTTLSKYLDQNPPKRVLDYIPSGSWVELSDKQWTGGAKDELWNEAMETLVYVESAYRLLEPEAERLLADPDSPLYRLFKAIAIAIDSDFYWYGELEREREFIKEWLAEARKIAGEILGNLKAREVGRTNNHAFIEIENRNLFSAKVRIVSEAKSRVDETSIIIPASSKVTLPVYVGDSNTLVRVVSGKVTLQVVGGVDGSPAPLSL val_WT_idx011320 val +thiamine diphosphate N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MRVALLGGTGNLGKGLALRLATLGHEIVVGSRREEKAEAKAAEYRRIAGDASITGMKNEDAAEACDIAVLTIPWEHAIDTARDLKNILREKIVVSPLVPVSRGAKGFTYSSERSAAEIVAEVLESEKVVSALHTGPAARFANLDEKFDWDVPVCGDDDESKKVVMSLISEIDGLRPLDAGPLSNSRLVESLTPLILNIMRFNGMGELGIKFL val_MD_idx004696 val +geranylgeranyl diphosphate N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSDRYAVIGRPINHTKSPLIHGLFAQASNQQLEYGAIEGSLDDFEAQVLQFRSEGGKGMNITAPFKLRAFELADRRSERAQLARAANALKFEDGRIVAENFDGIGLLRDIEENLGEPLRNRRVLLLGAGGAVRGALLPFLQAGPSELVIANRDMAKALALRNELDHSRLRISRYEALEGQSFDIVVNATSASLTADLPPLPADVLGEAALAYELAYGKGLTPFLRLAREQGQARLADGVGMLVEQAAEAFAWWRGVRPDTRAVINQLTIPLE val_WT_idx005366 val +3-phospho-d-glycerate O=Cc1ccc(CO)o1 MSFGALRQLLLIACLALPSLAATNLPTADFDYVVVGAGNAGNVVAARLTEDPDVSVLVLEAGVSDENVLGAEAPLLAPGLVPNSIFDWNYTTTAQAGYNGRSIAYPRGRMLGGSSSVHYMVMMRGSTEDFDRYAAVTGDEGWNWDNIQQFVRKNEMVVPPADNHNTSGEFIPAVHGTNGSVSISLPGFPTPLDDRVLATTQEQSEEFFFNPDMGTGHPLGISWSIASVGNGQRSSSSTAYLRPAQSRPNLSVLINAQVTKLVNSGTTNGLPAFRCVEYAEQEGAPTTTVCAKKEVVLSAGSVGTPILLQLSGIGDENDLSSVGIDTIVNNPSVGRNLSDHLLLPAAFFVNSNQTFDNIFRDSSEFNVDLDQWTNTRTGPLTALIANHLAWLRLPSNSSIFQTFPDPAAGPNSAHWETIFSNQWFHPAIPRPDTGSFMSVTNALISPVARGDIKLATSNPFDKPLINPQYLSTEFDIFTMIQAVKSNLRFLSGQAWADFVIRPFDPRLRDPTDDAAIESYIRDNANTIFHPVGTASMSPRGASWGVVDPDLKVKGVDGLRIVDGSILPFAPNAHTQGPIYLVGKQGADLIKADQ val_WT_idx006141 val +6-hydroxynicotinate CN=C(O)Oc1cccc2c1OC(C)(C)C2 MDQPFKPDRRQLLAGATLLLGASHWPVFASTDAIEPQPYFASVKRAVEQLAAMGQPIADADMARLASLFSREDAEAVIAAEALLERYTLARVTLDKGGMGAAALGGAKRHLVEQGWTAFLVRVSNPSSLTQAFEIYSGSAMPARMFPQASKLAAEQKAYLADTVRKEALIERMWLMSQIEASPVLSGNVVEYKIATIYSRDRGRKTARLGFGAGILQDNPTWGAVSRASVANPLVTDFVSQPSRDIQLQILDDDGVGCMASLMIHDANKHIYPPQVMRLAPDLAFQPHIYRADGETVRLPDGEYHIMVRRGPEYLVQRATVRVSASDARIAVRLKRWIDPAKWGWYSGDTHLHAAGCAHYMLPTEGVAPETMIRHIRGEALSVGEVLTWAGGYSYQKQFFSGAAISPEARLEHPQLQAANNADWKPMPTPKDRESMLRYDLEISGFPSSLSGHLILMRLKELSYPGTHAVEDWPSWNLPVAKWAKAQGALVGYAHCSFGMIVGTNALPNYEIPTFNSVGTNEAIVGVTHGAVDFLAGCNGPPAAELNAWYHLLNCGYTLMMAGETDYPCTVPSVDSRPGIGRTYVKLPQRPVDDAGYSAWVDGLENGHLYWGDGRTHFLHFTVNGRESGKQPLAFVRASNVRVSATIAAMLELTPSPETVQNASEEPWHIEHARIGNSRKVAVELIVNGVAVKRQEMLADGSLQQISFKEKIDRSSWIAMRVLGSGHTYPVFVTIGNKPIRASRRSAEWLRTCVDALWNEKHSLIRDTELADAAAAYDHARQTYDRIIAESDLT val_WT_idx011628 val +2-c-methyl-d-erythritol 4-phosphate C=C(C)CCOP(=O)(O)O MLTILKLGGSILSDKNVPYSIKWDNLERIAMEIKNALDYYKNQNKEIKLILVHGGGAFGQPVAKKYLKIEDGKKIFINMEKGFWEIQRAMRRFNNIIIDTLQSYDIPAVSIQPSSFVVFGDKLIFDTSAIKEMLKRNLVPVIHGDIVIDDKNGYRIISGDDIVPYLANELKADLILYATDVDGVLIDNKPIKRIDKNNIYKILNYLSGSNSIDVTGGMKYKIDMIRKNKCRGFVFNGNKANNIYKALLGEVEGTEIDFSE val_MD_idx006377 val +d-fructose 1-phosphate CS(=N)(=O)CC[C@H](N)C(=O)O MNIRSFRKEDWMQVKEIYEQGIATGQATFETTAPSFEKWESTIAANLCLVAENEEGIQGWCKISKVSDRCVYEGVGEVSVYVRDVSRGKGVGKKLLQAMIKESEAKGFWTLTAGIFPENIPSLRLHQSVGFREVGIRQRIGKLNGVWRDVVLLERRSPVVGID val_WT_idx008259 val +atp CO MAIPDEFDIIVVGGGSTGCCIAGRLGNLDPNVTVALIEGGENNLNNPWVYLPGVYPRNMRLDSKTATFYEARPSKALNGRRAIVPCANILGGGSSINFLMYTRASASDYDDWESEGWTTDELMPLIRKLETYQRPCNNRELHGFDGPIKVSFGNYTYPTCQDFLRACESQGIPYVDDLEDFKTSHGAEHWLKWINRDLGRRSDTAHAYIHPTMRNKQNLFLITSTKCDKVIIEDGKAVAVKTVAMKPVNTKKCHGRTYKARKQIVVSCGTISSPLVLQRSGIGAAHHLRSVGIKPIVDLPGVGENFQDHYCFFTPYYVKPGVPTFDDFVRGDPVAQKSAFDQWYSNKDGPLTTNGIEAGVKIRPTEEELATADEDFRAGYADYFENKPDKPLMHYSVISGYFGDHTKIPNGKFMTMFHFLEYPFSRGFVRVTSANPYDAPDFDTGFLNDERDLWPMVWAYKKSRETARRMESFAGEVTSHHPLFKVDSPARAKDLDLETCNAFAGPNHLTANLYHGSWTVPIEKPSGKNTQHVSSNQVEIFSDIEYSAEDDEAIVNYIKEHTETTWHCLGTCSMAPREGSKIAPKGGVVDCRLNVHGVQNLKVADLSICPDNVGCNTYSTALTIGEKCATLVAEDLGYSGSDLDMTIPNFKLGTYEETGLARF val_WT_idx006087 val +nadp+ CC(C)(O/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12)c1csc(=N)[nH]1)C(=O)[O-] MNVILNRRTFLLASAVVSASYSLGTLAGANRDDASFQDRLAKLEQQLNGRLGVCAIDTANGAQLGYRANERFAMNSTFKVMLASAFLARSQDEPGLLEERLTYTRADLVTYSPVTEKHVSTGMTVAELCAAGIQYSDNTAANVLMKKLGGPEAVTAFARSIGDTHFRLDRWETELNSAIPGDPRDTSTPQAMAMSLQRLALGDMLAADKQHQLQAWLKGNTTGGKRIRAGVPAGWQVGDKTGTGDYGSANDVAILWPPRRAPVVLALYSALENQQAEARNDVLADAARIVAEWVTG val_WT_idx011996 val +dihydrofolate CC(=O)C(=O)[O-] MTVTTLDSLSERRGADVLLEVLRSEGVRYIFGNPGTTELPLIDALTDAPDIAYVLALQEASAVAMADGYAQGARRPGFLNLHTAGGLGHGMGNLLNAQISGTPLVVTAGQQDSRHVITDPLLFGDLTTIAAPTVKWAREVTHADQLPVLLRRAFHDSAAAPSGPVFLSLPMDVMEAMTAAPLGEISTIDHHAVAGSLDRLADHLAGIAPGRLALIAGDEVDASDASTQAVRLADLLAAPVYGSSWPAHIPFPTAHPLWMGNLPTKASGIAEILGRYDAVFALGGKSLITVLYTEGSAVPPGTQVFQLSADARDLGRTYATQLSTVGNVRASLDVLLPLLEARLAPHAETYARLRREAVAAYDARRAALEAKADAAFADPVIHPLVAAREIGRAVGSDIAIIDEAPATLGHLRTILHSTWTRQYSSIRGGVLGWGMPASVGFSLGLDRAPVVCIVGDGAAMYSPQALWTAAHEGLPVTFVVINNAEYNILKQFMKSQTHYASVRANRFIAMDLTEPRIDFLALATSMGVPSRRVERAADIAGAVEAGIRSGAPNLVEVVVSAA val_WT_idx012759 val +p-nitrobenzaldehyde N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MGTEVKATRTVVSLRKFHISEEYGFILPEPLMDLPVYYKPWMDIGRNVTELISSHSLRLRIHNMPLLTTDLLRTHRELRLAHLTLSVMAMGYVWQEGEKETVKMLPQTLSVPFCDVSRRLGLPPILIHADTVLANWKKTNPNGPFTMENLELLLSLPGGQSLRGFFLVTLLVELAAVPGLKAIIDVINGVHYNDIERVTKALDVICQSIDSMKQALKRMHEYVDPSIFYGVIRIFLSGWKDNPSMAEGLVYEGVDDQPMEFSGGSAAQSSILHCLDELLGIQHEGNNGAFLKRMRDYMPPSHKQFIQEISICPSLRDFVLQQADERLTHAFDKCVAGLVDFRNCHINIVTRFITIPASRAKQLRANKQNLMEELDTISRAPTALEERGTGGSGIMTFLKTVRNETKDSSISVFTNGNQEPPMEEIEKSASELTIE val_WT_idx001260 val +nadh Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MANKDHAPEHYVTRILAEATLDGARPVVRWRDTVITGTQLDRSVRRVVTALREAGVARDHAVAVLTQVNSPWMLIVRYAAHLVGASVVYITGANHGIVTHELPVATRVRMLREAGASVLVFDESNAQLAETVDETVRDKLVLCGLGHPASGTVSVDGRPVDDVSVDFTPEAPELAMVLYTSGTTGQPKGVCRSFGSWNAAALRGAAYPRPVFLTMTAVSQTVAMIVDTVLAAGGSVLLRERFDPADFLRDVGEHRVTETFMGVAQLYAILGHPDARTADLSSLRHVLYLGCPASPERLREAAALLPGVLAQSYGSTEAGRITVLRAADHERPELLATVGRAVPGVTIAIRDPETGHDLPVGEIGEVVVHGPEVMAGYVADPEHTARVIRDGWVHTGDFGSVDERGYVRLFGRMREVVKVQDTRVSPTEVEKVLVGCPGVVDACVYGHRGPDLIEELHAAVVLGTEGAPSFDTLRDHVARAMTPTHAPIRFVRWRRFPINNTGKVNRLRVREVSAEARGDSPDVLVDR val_WT_idx004617 val +adp CSCC[C@H](N)C(=O)O MRNIIVKKLDVEPIEERPTEIVERKGLGHPDSICDGIAESVSRALCKMYMEKFGTILHHNTDQVELVGGHAYPKFGGGVMVSPIYILLSGRATMEILDKEKNEVIKLPVGTTAVKAAKEYLKKVLRNVDVDKDVIIDCRIGQGSMDLVDVFERQKNEVPLANDTSFGVGWAPLSTTERLVLETERFLNSDELKNEIPAVGEDIKVMGLREGKKITLTIAMAVVDRYVKNIEEYKEVIEKVRKKVEDLAKKIADGYEVEIHINTADDYERESVYLTVTGTSAEMGDDGSVGRGNRVNGLITPFRPMSMEAASGKNPVNHVGKIYNILANLIANDIAKLEGVKECYVRILSQIGKPINEPKALDIEIITEDSYDIKDIEPKAKEIANKFLDNIMEVQKMIVEGKVTTF val_MD_idx005791 val +p-nitrobenzaldehyde Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MKIYTKNGDKGQTRIIGKQILYKNDPRVAAYGEVDELNSWVGYTKSLINSHTQVLSNELEEIQQLLFDCGHDLATPADDERHSFKFKQEQPTVWLEEKIDNYTQVVPAVKKWILPGGTQLASALHVARTITRRAERQIVQLMREEQINQDVLIFINRLSDYFFAAARYANYLEQQPDMLYRNSKDVFR val_MD_idx001151 val +cephapirin O=C(O)C(=O)CC1(C(=O)O)C=CC(O)C=C1 MTTMANSGTKNRMLIVGGTGGTGSWFAKYFKEHGFLVSIWGPSGKVEVAERLGVKFARDLMAEVAKSDVVLLSVPIKETAKVVEEVAPRMRPGSLLMDVTSLKAEPMKAMLRWAPDGVEVLGTHPMFGPTIPTIRGQTVILVPAAGRCDEWLLPMEEIFQEDGARVEVLGAEEHDRIMAVVQALTHFAYISIGSTLRSLDFDIAHSRRLMSPVYEIMIDFVGRILAQSPELYSSIQENPEAKRVREAYIEECQRLSKLADTGNSEGFMEAMRSAADHFDEREVALARSDRLISLWIDHREGKRRGLEPRW val_WT_idx007352 val +(aminomethyl)phosphonate N=C(O)NOC[C@@H](N)C(=O)O MIRMRTPSTLPFTKMHGAGNDFVVLDLRDGPDPSPELCRALADRHKGVGCDLVLGIREPRSARAVAAFDIWTADGSRSAQCGNGARCVAAWAVRAGLARGPRFALDSPSGTHEVDVLDADTFRVALAVPRFAPESIPLFGHDGEQDLYEADLGDGTRVRFAAVSMGNPHAVIEVDDTATAPVARVGRAVQASGLFLPTVNVGFARVESRDRVHLRVHEYGAGETLACGSGACAAAAVLMRRGRVDRNVSVVLPGGELRISWPDDAADVLMTGPAAFVYEGTFLHASV val_WT_idx013392 val +4-hydroxy-2-nonenal Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1 MSVAGGEIRGDTGGEDTAAPGRFSFSPEPTLEDIRRLHAEFAAERDWEQFHQPRNLLLALVGEVGELAELFQWKTDGEPGPQGWSPRERAALQEELSDVLIYLVALAARCRVDLPLAVLSKMDINRRRYPAHLARSSSRKYTELPHGAISEDQAVGPADIPCDSTGQTST val_WT_idx012333 val +ecgonine methyl ester N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MRDVFEMMDRYGHEQVIFCRHPQTGLKAIIALHNTTAGPALGGCRMIPYASTDEALEDVLRLSKGMTYKCSLADVDFGGGKMVIIGDPKKDKSPELFRVIGRFVGGLNGRFYTGTDMGTNPEDFVHAARESKSFAGLPKSYGGKGDTSIPTALGVFHGMRATARFLWGTDQLKGRVVAIQGVGKVGERLLQLLVEVGAYCKIADIDSVRCEQLKEKYGDKVQLVDVNRIHKESCDIFSPCAKGGVVNDDTIDEFRCLAIVGSANNQLVEDRHGALLQKRSICYAPDYLVNAGGLIQVADELEGFHEERVLAKTEAIYDMVLDIFHRAKNENITTCEAADRIVMERLKKLTDIRRILLEDPRNSARR val_WT_idx001749 val +d-phenylalanine NCCCCN VPTLQRDVAIVGAGPSGLAAATALRKAGLSVAVIEARDRVGGRTWTDTIDGAVLEIGGQWVSPDQTALISLLDELGLKTFERYREGESVYISSAGERTRYTGDSFPTNETTKKEMDRLIDEMDDLAAQIGAEEPWAHPLARDLDTVSFKQWLINQSDDAEARDNIGLFIAGGMLTKPAHSFSALQAVLMAASAGSFSHLVDEDFILDKRVIGGMQQVSIRMAEALGDDVFLNAPVRTVKWNESGATVLADGDIRVEASRVILAVPPNLYSRISYDPPLPRRQHQMHQHQSLGLVIKVHAVYETPFWREDGLSGTGFGASEVVQAVYDNTNHEDDRGTLVAFVSDEKADAMFELSAEERKATILASLARYLGPKAEEPVVYYESDWGSEEWTRGAYAASFDLGGLHRYGADSRTPVGPIHFSCSDIAAEGYQHVDGAVRMGQRTAADIIARSKA val_MD_idx004450 val +d-ribulose 1,5-bisphosphate CC(O)=N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(O)(C(=O)O)C[C@@H]1O MKDFSKYRGVFPAFYACYDDNGEVSPERVQQLTEYHLKKGVKGVYVNGSSGECIYLSVAERKMVLENVMKVAKGKLTVIAHVACNNTKDSVELAKHAESMGVDAIAAIPPIYFKLPDYSIAKYWNAISAAAPHTDFVIYNIPQLAGTALSASLYQQMLDNQQLIGVKNSSMPVQDIQIFKSLGGDDHLVFNGPDEQFISGRVMGAIGGIGSTYGAMPDLFLKLNSFLKAGDLKNANKLQFMINEVIYKLAGGHGNMYALIKEVLRENEDLDIGSVRLPLEPLAPEDQQLVAEAIALINKTRAAFN val_MD_idx008156 val +p-nitrobenzaldehyde N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MLQSLNHLTLAVSDLQKSVTFWHELLGLTLHARWNTGAYLTCGDLWVCLSYDEARQYVPPQESDYTHYAFTVAEEDFEPLSQRLEQAGVTIWKQNKSEGASFYFLDPDGHKLQLHVGSLAARLAACREKPYAGMVFTSDEA val_MD_idx001172 val +p-nitrophenyl-beta-d-glucoside O=[N+]([O-])c1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1 MSVAYNPQTKQFHLRAGKASYVMQLFRSGYLAHVYWGKAVRDVRGARAFPRLDRAFSPNPDPSDRTFSLDTLLQEYPAYGNTDFRAPAYQVQLENGSTVTDLRYKTHRIYKGKPRLNGLPATYVEHEQEAETLEIVLGDALIGLEVTLQYTAYEKWNVITRSARFENKGGERLKLLRALSMSVDFPTADYDWIHLPGAWGRERWIERRPLVTGVQAAESRRGASSHQQNPFIALVAKNADEHQGEVYGFSFVYSGNFLAQIEVDQFGTARVSMGINPFDFTWLLQPGESFQTPEVVMVYSDQGLNGMSQTYHELYRTRLARGAFRDRERPILINNSEATYFDFNEEKIVNIARTAAELGIELVVLDDGWFGERDDDRRSLGDWIVNRRKLPNGLDGLAKQVNELGLQFGLWVEPEMVSPNSELYRKHPDWCLHVPNRPRSEGRNQLVLDYSREDVCDYIIETISNVLASAPITYVKWDMNRHMTEIGSSALPPERQRETAHRYMLGLYRVMDEITSRFPHILFESCSGGGGRFDPGMLYYMPQTWTSDNTDAVSRLKIQYGTSLVYPISAMGAHVSAVPNHQVGRVASLKTRGHVAMSGNFGYELDITKLTETEKQMMKQQVAFYKDVRRLVQFGTFYRLLSPFEGNEAAWMFVSADRSEALVAYFRVLAEANAPLSYLRLKGLDSNQDYEIEGLGVYGGDELMYAGVALPYRSSDFISMMWRLKAVQQ val_MD_idx006976 val +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSSKLHCVKLNDGHFIPALGFGTYKPKEVPKSKSLEAAHLAIDVGYRHIDTASAYQVEEEIGQAIQSKIKAGVVKREDMFITTKLWCSCFRTEMVRPALEKSLKNLQLDYVDLFLIHYPVPIKSSVDESPLDEKGKFLLDTVDFCDTWEMLEKCKDAGLVKSIGVSNFNHKQLERLLNKPGLKYKPVCNQVECHLYLNQSKLLDYCKSKDIVLVAYGALGTQRYKEWVDQNSPVLLDDPILCDVAKKNKRSPALIALRYLFQRGVVPLAQSFKENEMRENLQVFEFQLSPEDMKTLDGLNKNFRYLSAEFLADHPEYPFSEEY val_WT_idx000865 val +amikacin O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MNILVTGGAGFIGSHVVDKLIENGYGVIVVDNLSSGKVENLNRNALFYEQSIEDEEMMERIFSLHRPEYVFHLAAQASVAISVREPARDAKTNIIGSLVLLEKSIKYGVKKFIFSSTGGAIYGENVKVFPTPETEIPHPISPYGIAKYSTEMYLEFFAREYGLKYTVLRYANVYGPRQDPYGEAGVVAIFTERMLRGEEVHIFGDGEYVRDYVYVDDVVRANLLAMEKGDNEVFNIGTGRGTTVNQLFKLLKEITGYDKEPVYKPPRKGDVRKSILDYTKAKEKLGWEPKVSLEEGLKLTVEYFRKTLE val_WT_idx013498 val +n(omega)-(l-arginino)succinate CC(O)=N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O MSEKLTGRVTVPTDVDMIQETKEIAERWGADALRDCDGTDMPDELKKMPAKIYSTYYTTRKDNAWANANPDEVQQVYLMTEFYTAMSQGELRIPLMKHLYKDQLKPNTIHDIKRWWEVVDRTTGEPLVLDAWEYDENNQEVIILNPDHFHDYTVSFLAFIIWDPVHMYNFITNDWQDVEHQITYDVRQPKTQKYVIEKLKRWMKENPDSDVVRFTTFFHQFTLVFNEFAKEKFVDWFGYSASVSPYILEQFEKEVGYKFRPEYIIDQGYHNNTNRVPSKEFRDFQEFQQREVAKLMKVLVDICHDNDKEAMMFLGDHWIGTEPFGEYFKHVGLDAVVGSVGNGTTLRLISDIPGVKYTEGRFLPYFFPDVFHEGGDPIKEAKVNWVTARRAILRKPVDRIGYGGYLKLALDFPEFIQYIEEVCDEFRLLYDNMGGQSPYSHFKVGVLNSWGKIRSWGTHMVAHAIDYKQTYSYAGVLEALSGMPFDVEFISFEDVIKNPVILNECGVVINVGDAYTGPSGGAYWTNEKVSSAVKAFVAQGGGFIGVGEPSACEHQGRYFTLANVLGVNKEIGFSMSTDKYNWDEHSHFITEDSNESINFGEGMKNIYALDGAQILRKDGQDVQMAVNQFGDGRSVYISGIPYSFENSRMLYRAIFWAAGMEQEMKKWYSSNYNVEVNYYPATKKYCIVNNTYEPQETMIYDGLGREYSMKLKANDILWFTFLED val_WT_idx008684 val +glycol [Cu+2] MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGLTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVFHYPNQQRGAILWYHDWAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTTNEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDPHK val_MD_idx000453 val +glycerate 3-phosphate OC[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO MSAPRLRNWAGNIAFRPRRYVQPRDLDELVEIIRVSDQVRVLGTGHSFNPIADTTGTLISLDHLPREVRVMPGRTAVSAGTRYGDLAFPLHEAGWALANVGSLPHISIAGACATATHGSGDRNGCLATAVAGMTGVDGTCRVFHLTAESPEFPGAVVHLGALGAVTEIELVTEPTFTVRQWVYEDAPLDNVFADLDDVTSAAYSVSIFTTWDPPTARQIWLKERVAAGRPDPPARRWGGRLAERDHNPVPGMPPENCTPQLGRIGPWHERLPHFRLDVTPSAGDELQSEYFVPRAAAVEAYRALRHIGSRIAPVLQISEIRTVAADELWLSPAYHRPSVAFHFTWIADEEAVRPVVSEVERALAPLQPRPHWGKLFTMDPAVVRAAYPRFDDFVALAERYDPEGKFQNDFLRRFFAG val_WT_idx006116 val +l-asparagine COc1cc(C=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)O)ccc1O MPVDISSLPCQGQTVCVTGAGGFIASWIVKLLLEKGYSVKGTVRNPADPKNSHLRELEGAQERLTLCKADILDYESLKMAIQGCDGVFHTACPITDDPDMVMAPAVNGTKNVIMAAAETKVRRVVVTSSIGTVYMDPNRSPDVVVDESCWSDLEFCKSTKNWYCYGRTVAEQVAWDVAKKKGVDLVVVNPVMVLGPLLQPTVNASIGHILKYLTGSAKTYANSVQAYVHVRDVALAHILVFETPSASGRYICAERMLHRGEVVEILAKFFPEYPIPTKCSDEKNPRKQPYKFTNQKIKDLGIEFTPVKQCLYETVKSLQEKGHLPIPKQAQDSSVVGISKY val_WT_idx007198 val +l-glutamine Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MNPERSERIEIPVLPLRDVVVYPHMVIPLFVGREKSIRCLEAAMDHDKKIMLVAQKEASTDEPGVNDLFTVGTVASILQMLKLPDGTVKVLVEGLQRARISALSDNGEHFSAKAEYLESPTIDEREQEVLVRTAISQFEGYIKLNKKIPPEVLTSLNSIDDPARLADTIAAHMPLKLADKQSVLEMSDVNERLEYLMAMMESEIDLLQVEKRIRNRVKKQMEKSQREYYLNEQMKAIQKELGEMDDAPDENEALKRKIDAAKMPKEAKEKAEAELQKLKMMSPMSAEATVVRGYIDWMVQVPWNARSKVKKDLRQAQEILDTDHYGLERVKDRILEYLAVQSRVNKIKGPILCLVGPPGVGKTSLGQSIAKATGRKYVRMALGGVRDEAEIRGHRRTYIGSMPGKLIQKMAKVGVKNPLFLLDEIDKMSSDMRGDPASALLEVLDPEQNVAFSDHYLEVDYDLSDVMFVATSNSMNIPAPLLDRMEVIRLSGYTEDEKLNIAKRHLLPKQIERNALKKGELTVDDSAIIGIIRYYTREAGVRGLEREISKLCRKAVKQLLLDKSLKHIEINGDNLHDYLGVQRFDYGRADNENRVGQVTGLAWTEVGGDLLTIETACVPGKGKLTYTGSLGEVMQESIQAALTVVRARAEKLGINPDFYEKRDIYVHVPEGATPKDGPSAGIAMCTALVSCLTGNPVRADVAMTGEITLRGQVLPIGGLKEKLLAAHRGGIKTVLIPFENKRDLEEIPDNVIADLDIHPVKRIEEVLTLALQNEPSGMQVVTAK val_MD_idx007243 val +d-galactose CCOP(=O)(OCC)Oc1ccc([N+](=O)[O-])cc1 MGKLVALTLLGACLALIGERLLNFRERVSTTREIKATEPQNCHLIEGLENGSEDIDILPSGLAFISTGLKYPGMPAFAPDKPGRIFLMDLNEQNPEAQALEISGGLDQESLNPHGISTFIDKDNTAYLYVVNHPNMDSTVEIFKFEEQQRSLIHLKTLKHELLKSVNDIVVLGPEQFYATRDHYFTSYFLVLLEMILDPHWTSVVFYSPKEVKVVAQGFSSANGITVSLDQKFVYVADVTAKNIHIMKKHDNWDLTPVKVIQLGTLVDNLTVDPATGDILAGCHPNPMKLLIYNPEDPPGSEVLRIQDSLSDKPRVSTLYANNGSVLQGSTVASVYHKRMLIGTIFHKALYCDL val_WT_idx010947 val +lupanine CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@H]12)c1ccco1 MPTPQKHSTQSTNFEINLKHHGGKLGVTGSCHELCINSNGNKHGILIDCGLFQGKDAKDKHGNDKKLDIEFPISHLKALILTHTHIDHIGRLPWLLTKGFKQPIYCTPATAELVPLMLDDGLKLQLGLNKGQRERVLELIRKQIKPIPYNQWHRIKLTSTMVPSHSKSSCSSLKAKRPESLNLLLRFQPAGHILGSAYVEIKLPNDEIVVFSGDLGPSNTPLLPDPISPKRADLLVIESTYGNKLHDSVETRAKRLQEIIERSLQDGGAIIIPAFSVGRTQELLFDIEHLIHHNKIDSKIPIILDSPLANKVTKQYRRFKKLWSKEAKTKLNNQRHPLNFEQCITIESHKEHMQIVNRLKSTAKPCIIVAASGMCAGGRVMNYLEALLPDKRTDIILAGYQAHGTLGRDLQNQRSTVWIDNQPVDVNAQIHTMSGYSAHADQADLIKFVDGIEEGRKEVVVVHGEDNVREEFERVLEARNYTLR val_WT_idx012006 val +o-phospho-l-serine N[C@@H](CC(=O)O)C(=O)O MKLAKRVASLTPSATLAITAKAKELKAAGYDVIGLGAGEPDFNTPQHIIAAAIKTMNEGHTKYTPSGGLPALKEEIIKKFARDQGLSYEPAEIIVCVGAKHALYTLFQVLLDEGDEVIIPTPYWVSYPEQVKLAGGVPVYVEGLEENDFKMTPDQLKQAITPKTKAVIINSPSNPTGMIYTAEELKALGEVCLAHGVLIVSDEIYEKLIYGGAKHVSIAELSPELKEQTIIINGVSKSHSMTGWRIGYAAGPKDIIQAMTDLASHSTSNPTSIAQYAAIAAYSGPQEPVEQMRQAFEERLNIIYDKLVQIPGFTCIKPQGAFYLFPNARKAADMAGCRTVDEFVAALLEEAKVALVPGSGFGAPDYVRLSYATSLEALETAIERIRRFMEARA val_WT_idx009295 val +nicotinamide C=C(CC(=O)O)C(=O)O MKIHEYQGKELLKKFGVTVPRGIPAFSVDEAVAAAEKLGGPVWVVKAQIHAGGRGKGGGVKLAKSIDEVRQLSSEILGMQLVTHQTGPEGQKVNRLLIEEGADIKKEYYVGIVTDRSSQRVCVMASSEGGMDVEEVAEKTPEKILKVFVDPAKGFTDDEARELARGIGVPDASVEKAAVEFQKLYQAYWDTDSSLAEINPLILTGSGDIIALDAKFNFDSNALFRHPEIVEYRDLDEEDPAEIEASKFDLAYIQLDGNIGCLVNGAGLAMATMDTIKLFGGEPANFLDVGGGATAEKVTEAFKIMLKNKEVKAILVNIFGGIMRCDVIAEGVIAACKAVNLSVPLVVRMKGTNEEMGKKMLAESGLPIISADTMAEAATKVVAAVK val_WT_idx014021 val +cholesterol C=C(C)[C@@H]1CC=C2[C@H](O)CC[C@@H](C)[C@@]2(C)C1 MQFFSLVSIFLFLSFLFLLRKWKNSNSQSKKLPPGPWKIPILGSMLHMIGGEPHHVLRDLAKKYGPLMHLQLGEISAVVVTSRDMAKEVLKTHDVVFASRPKIVAMDIICYNQSDIAFSPYGDHWRQMRKICVMELLNAKNVRSFSSIRRDEVVRLIDSIRSDSSSGELVNFTQRIIWFASSMTCRSAFGQVLKGQDIFAKKIREVIGLAEGFDVVDIFPTYKFLHVLSGMKRKLLNAHLKVDAIVEDVINEHKKNLAAGKSNGALGGEDLIDVLLRLMNDTSLQFPITNDNIKAVIVDMFAAGTETSSTTTVWAMAEMMKNPSVFTKAQAEVREAFRDKVSFDENDVEELKYLKLVIKETLRLHPPAPLLVPRECREDTDINGYTIPAKTKVMVNVWALGRDPKYWDDAESFKPERFEQCSVDFFGNNFEFLPFGGGRRICPGMSFGLANLYLPLAQLLYHFDWKLPTGIMPRDLDLTELSGITIARKGGLYLNATPYQPSRE val_MD_idx003719 val +nadp+ CCCCCC(O)=N[C@H]1CCOC1=O MNRRELLKSGLLAGTLSFMPFSNVFAETKLFSEKTEDDLSGFKKIKLGELELFILTDGYIHEENLISFAPRGNVAELKTILKDNFRADHYIDMAINILLVKTKEKLILMDTGMGIFADERTGFLLKSLQKAGFSAHDITDIFLSHAHPDHIGGVVDKQNKLVFPNASIFISKIEHDFWINASIKDFNNSALKAHPERLNQIIPALQNILKAIQPKLKFYDLNKTLYSHFNFQLAPGHTPGLTVTTISSGNEKLMYVADLIHSDVILFPHPDWGFSGDTDLDIATASRKKFLKQLADTKARAFTSHLPWPGLGFTKVKAPGFEWIPESFMN val_WT_idx010621 val +atp OC1C=CCCC1 MDPKHQRAALNDGHSIPVLGLGTYAPDAVPKSEAGEATKIAIDVGYRHIDSSHAYQNEEEVGLAIRSKITDGTVKREDIFYTSKLWCTFFRPELVRTGLEQSLKKLQLDYVDLYLMHYPAAMKPGKELYPKDEQGKIMHDTVDICATWEAMEKCKDAGLAKSIGVSNFNHRQLEMILSKPGLKYKPVCNQVECHLYLNQSKLLDFCKSKDIVLVAYGALGSSRDPKWVDQSYPVLLEDPVICALAKKHKRSPALIALRYQLQRGVVVLAKSFIEKEIKENIQVFEFQLSSEDMKALDGLNKNLRYYPADL val_WT_idx005269 val +benzo[a]pyrene-7,8-diol CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)Cc3cccs3)[C@H]2SC1 MSIQHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVEYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDRWEPELNEAIPNDERDTTMPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW val_WT_idx003579 val +shikimate N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MQVFDMIINGKPVRAGSTFDVVNPATGEVFARVQAGDASHVDQAVAAARAAFPGWSRTPDAERKRLMHALGAALEAHMPELMELVTKEAGKPLGGLNGVGSGMEVGGAIAWTHVTADLELPVEVIQDNDDARIEVHRKPLGVVGSITPWNWPLMIAIWHVIPALRAGNTVVIKPSGMTPTATIRFVELANAILPPGVLNIVTGESGVGSAIAKHPDINKIVFTGSTPTGKNIMQNAAGNLKRLTLELGGNDAGIVLPDVDPKAIAPKLFGVGFHNNGQTCACLKRLYVHDSIYEKVCAELARIAKETVVGDGLVEGTELGPVQNKAQLDFVQELVEDARAHGARILSGGKARSGGGFFFEPTVIADAKDGMRVVDEEQFGPVLPVIRYSDIEEVIARANNNENGLGGSIWSKDHAKAAELALRLECGTAWVNEHGAVQPDAPFGGVKQSGLGVEFGRYGLEEYTSIQTLKIMKA val_WT_idx001562 val +atp N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSDIIWTKTDEAPLFASYSLFPIVQSFLKKGGIEIEQVDISLAGRILAAFDDILDGSHEDGLKILGELTTSKEANIIKLPNISATIPQLNAAISELRSLGFNIPTYPNEIKNENDKNVASRYAKVLGSAVNPVLRQGNSDRRCVRAVKEFARSNPHDIGKWSKEVKTRVAYMQKGDFYANERSIISERDDTFLVKFKGEDGTEKTLKELEILRGEVVDATFMSVKELDKFYEKAFKEAKQQGLLVSLHLKATMMKVSDPVIFAHAIEVFFKEAFLEFGEIFADLGVKAQNGLKDIFAKISSLNEPLRAKILAKFGEILDDSASLAMVDPSQGITNFHVPNDVIIDASMPAMIRNSGKMRGKDGKEEQTLAIIPDRTYATLYEACIEELKENGALDVRTIGSVSNVGLMAKKAEEYGSHDKTFIAQSDGEFIVSSKNGDEIFRFGVQKGDIFRMTQAKDDAIEAWINLALKRAKEAKEPLIFWLDAARAHDINLIKKLKRRLGEFEAANIKFEILDYAAACKKTLETIRSGKNVISVSGNVLRDYLTDLFPILELGTSSKMLSVVPLLSGGAMFETGAGGTAPMLAKDMIASNHLDWDSLGEYLALIASLEHLSASRGDKKAEILSRTLNAAVAAYLKNNRSPKSGVKSPDARASHFYLALYWADELARNGAKLAVKFSQTARDLSQNEAEILKELCDVQGISVDFGGYFMPDETKATQIMRPSKILNQIIG val_WT_idx005755 val +l-ornithine C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MASSMRSLFSDHGKYVESFRRFLNHSTEHQCMQEFMDKKLPGIIGRIGDTKSEIKILSIGGGAGEIDLQILSKVQAQYPGVCINNEVVEPSAEQIAKYKELVAKTSNLENVKFAWHKETSSEYQSRMLEKKELQKWDFIHMIQMLYYVKDIPATLKFFHSLLGTNAKMLIIVVSGSSGWDKLWKKYGSRFPQDDLCQYITSDDLTQMFDNLGLKYECYDLLSTMDISDCFIDGNENGDLLWDFLTETCNFNATAPPDLRAELGKDLQEPEFSAKKEGKVLFNNTLSFIVIEA val_MD_idx004937 val +n(omega)-(l-arginino)succinate C[C@@H]1OC(O)[C@@H](O)[C@H](O)[C@@H]1O MSRIFPMRIGEKRFIEDYPKVGIRPTIDGRYGGVRESLEEQTMNLAKAVAEFIENNVYLPNGERVKCVIPQRCIGGVAEARMADELFRKEGVGVSITVTPCWCYGAETMDMSLDIPKAVWGFNGTERPGAVYLAAVSAAHNQKGLPIFKIYGKDVQDKDDYNIPLDVKEKILKFVKSALAVAVMKNKSYLSIGSVSMGIAGSIVDPDFFEDYLGMRVEYVDMTEIIRRIERKIYDEEEFKRAMEWVRKYCKEGEDPNPPDKRVDEKKKQEVWEFVVKMTLIIRDLMVGNKKLEELGYPEESLGHNAIVAGFQGQRQWTDHFPNGDFTEAILNTSFDWNGLRQPYILATENDSLNGVVMLFGHLLTNTAQIFADVRTYWSPEAIYRVTGWKPEGLAQNGVIHLINSGPAALDGTGQQEIEGKPAIKPFWEISDEEVIKCLDATKFCYANLGYARGGGFSTKFVTRGEMPVTISRLNIVKGLGPVLQIAEGYTVELPPHVHEVLDKRTDPTWPTTWFVPKLTGKGAFKSVYSVMENWGANHCAITYGHVGDLFITLASILRIPVNMHNVEEERIFRPSAWSMFGTEELESADFRACMNFGPLYKKVAK val_MD_idx008788 val +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAQVVAVSRTREDLDSLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVATLQPFLEVTKEACDTSFNVNFRAVVQVSQIVARGMIARGVPGAIVNVSSQASQRALTNHTVFCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTPMGRANWSDPHKAKVMLDRIPLGKFAEVENVVDTILFLLSNRSSMTTGSALPVDGGFLAT val_MD_idx000015 val +2,4-pentanedione O=C(O)Cc1ccc(O)c(O)c1 MSNEIPKPVAPAPDILRCAYAELVVTDLAKSRNFYVDVLGLHVSYEDENQIYLRSFEEFIHHNLVLTKGPVAALKAMAFRVRTPEDVDKAEAYYQELGCRTERRKDGFVKGIGDALRVEDPLGFPYEFFFETTHVERLHMRYDLYSAGELVRLDHFNQVTPDVPRGRKYLEDLGFRVTEDIQDDEGTTYAAWMHRKGTVQDTALTGGNGPRLHHVAFSTHEKHNIIQICDKMGALRISDRIERGPGRHGVSNAFYLYILDPDNHRIEIYTQDYYTGDPDNPTITWNVHDNQRRDWWGNPVVPSWYTEASKVLDLDGNVQEIIERTDDSELEVTIGADGFSFTRAGDEDGSYHGQASKGFKLGNQL val_MD_idx003547 val +(s)-nicotine CC(=O)C(=O)[O-] MPEIITPIITPFTKDNRIDKEKLKIHAENLIRKGIDKLFVNGTTGLGPSLSPEEKLENLKAVYDVTNKIIFQVGGLNLDDAIRLAKLSKDFDIVGIASYAPYYYPRMSEKHLVKYFKTLCEVSPHPVYLYNYPTATGKDIDAKVAKEIGCFTGVKDTIENIIHTLDYKRLNPNMLVYSGSDMLIATVASTGLDGNVAAGSNYLPEVTVTIKKLAMERKIDEALKLQFLHDEVIEASRIFGSLSSNYVLTKYFQGYDLGYPRPPIFPLDDEEERQLIKKVEGIRAKLVELKILKE val_WT_idx012833 val +nad+ CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CCCC(=O)O MALRGVSVRLLSRGPGLHVLRTWVSSAAQTEKGGRTQSQLAKSSRPEFDWQDPLVLEEQLTTDEILIRDTFRTYCQERLMPRILLANRNEVFHREIISEMGELGVLGPTIKGYGCAGVSSVAYGLLARELERVDSGYRSAMSVQSSLVMHPIYAYGSEEQRQKYLPQLAKGELLGCFGLTEPNSGSDPSSMETRAHYNSSNKSYTLNGTKTWITNSPMADLFVVWARCEDGCIRGFLLEKGMRGLSAPRIQGKFSLRASATGMIIMDGVEVPEENVLPGASSLGGPFGCLNNARYGIAWGVLGASEFCLHTARQYALDRMQFGVPLARNQLIQKKLADMLTEITLGLHACLQLGRLKDQDKAAPEMVSLLKRNNCGKALDIARQARDMLGGNGISDEYHVIRHAMNLEAVNTYEGTHDIHALILGRAIMGIQAFTASK val_MD_idx004302 val +nadph C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 MSSKLHCVKLNDGHFIPALGFGTYKPKEVPKSKSLEAAHLAIDVGYRHIDTASAYQVEEEIGQAIQSKIKAGVVKREDMFITTKLWCSCFRTEMVRPALEKSLKNLQLDYVDLFLIHYPVPIKSSVDESPLDEKGKFLLDTVDFCDTWEMLEKCKDAGLVKSIGVSNFNHKQLERLLNKPGLKYKPVCNQVECHLYLNQSKLLDYCKSKDIVLVAYGALGTQRYKEWVDQNSPVLLDDPILCDVAKKNKRSPALIALRYLFQRGVVPLAQSFKENEMRENLQVFEFQLSPEDMKTLDGLNKNFRYLSAEFLADHPEYPFSEEY val_WT_idx000871 val +(1r,2s)-1,2-dihydronaphthalene-1,2-diol Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1 MSTAGDGERGTVGQEDSAAARPFRFSPEPTLEDIRRLHAEFAAERDWEQFHQPRNLLLALVGEVGELAELFQWKSDTEPGPQAWPPKERAALQEELSDVLIYLVALAARCHVDLPQAVISKMDTNRQRYPVHLSRGSACKYTDLPRGTISENQAVGAGDPASELRDQAST val_WT_idx012334 val +biuret O=C([O-])[C@H](O)CO MDTKLYIDGQWVNSSSGKTVDKYSPVTGQVIGRFEAATRDDVDRAIDAAEDAFWAWNDLGSVERSKIIYRAKELIEKNRAELENIIMEENGKPVKEAKEEVDGVIDQIQYYAEWARKLNGEVVEGTSSHRKIFQYKVPYGIVVALTPWNFPAGMVARKLAPALLTGNTVVLKPSSDTPGSAEWIVRKFVEAGVPKGVLNFITGRGSEIGDYIVEHKKVNLITMTGSTATGQRIMQKASANMAKLILELGGKAPFMVWKDADMDNALKTLLWAKYWNAGQSCIAAERLYVHEDIYDTFMSRFVELSRKLALGDPKNADMGPLINKGALQATSEIVEEAKESGAKILFGGSQPSLSGPYRNGYFFLPTIIGNADQKSKIFQEEIFAPVIGARKISSVEEMYDLANDSKYGLASYLFTKDPNIIFEASERIRFGELYVNMPGPEASQGYHTGFRMTGQAGEGSKYGISEYLKLKNIYVDYSGKPLHINTVRDDLFQ val_WT_idx007266 val +(s)-malate CCCCCCCCCCCCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1 MIRIFQTVLLAIVSAIVGFMIISITFVEYWSHTEAGKVPPKTAVLLHAIHHNLVTPDMRPPKFLTQSNGHSRFKTELIQIPVSDGASIPARVYQPKASGPHPIILYYHGGAFLEGYGDINTHDNIVRALAVRTGSIVVAVGYRVAPGHPFPTAIEDSYDALDWISKNAELFNGDPANVAVVGDSAGGNIATVVSLMARDREGPEISAQVLLYPLTTFQDVAFPSRDHYDSGYYLLSRAVMVQAREKYTPQQESWLNPYTSPLNADLEGVPPAFVVTAEFDPLRDEGEMYAQSLADAGVPVQAIRYNGVMHGFVSFYEVMERGDDALHQASMFLKKSFYDDMDAKPYELVIDDVPSAQVAIKDRLEAYAIGGFLIGKQSLSLFSGW val_WT_idx010594 val +glyceraldehyde OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O MENGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYGEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMFEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGMSTVPEVIVARHCGLRVFGFSLITNKVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLPDKAS val_MD_idx001112 val +l-tyrosine O=Cc1ccc(O)c(O)c1 MGASQDDYALIHKNILHSEDLLKYILETSVYPREHEQLKGLREVTEKHEWSSALVPADEGLFLSMLLKLMNAKRTIEIGVYTGYSLLTTALALPEDGKITAIDVNKSYFDIGLPFIQKAGVEHKINFIESEALPVLDQMLQEMKEEDLYDFAFVDADKPNYANYHERLVKLVRVGGAIIYDNTLWFGTVAFPEYPGLHPEEEECRVSFRNLNKLLAADPRVEISQVSIGDGLTICRRLY val_WT_idx008113 val +nadph O=C(O)c1cc(O)nc(=O)n1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O MKPYQRQFIEFALNKQVLKFGEFTLKSGRKSPYFFNAGLFNTGRDLALLGRFYAEALVDSGIEFDLLFGPAYQGIPIATTTAVALAEHHDKDLPYCFNRKEAKDHGEGGSLVGSALQGRVMLVDDVITAGTAIRESMEIIQAHGATLAGVLISLDRQERGRGEISAIQEVERDYGCKVISIITLKDLIAYLEEKPDMAEHLAAVRAYREEFGV val_MD_idx001135 val +n(omega)-(l-arginino)succinate O=C[C@H](O)COP(=O)(O)O MARTFFVGGNFKLNGSKQSIKEIVERLNTASIPENVEVVICPPATYLDYSVSLVKKPQVTVGAQNAYLKASGAFTGENSVDQIKDVGAKWVILGHSERRSYFHEDDKFIADKTKFALGQGVGVILAIGETLEEKKAGKTLDVVERQLNAVLEEVKDWTNVVVAYEPVWAIGTGLAATPEDAQDIHASIRKFLASKLGDKAASELRILYGGSANGSNAVTFKDKADVDGFLVGGASLKPEFVDIINSRN val_MD_idx008738 val +alpha-d-glucose 1-phosphate OC1OC[C@@H](O)[C@H](O)[C@H]1O MLPRVTKLNSRLLSLALLGIQIARGAITYQHPDDLPSGVDYDFIVAGGGTAGLVVASRLSENSNWKVLVIEAGPSNKDAFVTRVPGLASTLGAGSPIDWNYTTIPQDGLDGRSLDYPRAKILGGCSTHNGMVYTRGSKDDWNSWAGIIGDQGLGWDSILPAIKKAEKFTQDFTDQSVKGHIDPSVHGFDGKLSVSAAYSNISFNDLLFETTKELNAEFPFKLDMNDGKPIGLGWTQYTIDNHAERSSSATSYLESTGDNVHVLVNTLVTRVLSASGNGTDFRKVEFAVDANSPKKQLEAKKEVIVAGGVIASPQILMNSGIGERKVLQAVGIDTLIDNPSVGKNLSDQGATSVMFDTTLPSTDFDVDAALTEWTNSHTGPLARGARLNHLTFVRLPDDKLNGQDPSSGKNSPHIEFQFAQITPQVPTLGVPKQAPLPAANSYRLLLQLAVVNLYSISRGSISLSDNNPFTYPLIDLNMFKEDIDIAILREGIRSAGRMFSSKAFKNSVNKFVYPPADATSDEDLDAFLRSSTFSYVHGVGTLSMSPKGASWGVVNPDFKVKGTSGLRVVDASVIPHAPAAHTQLPVYAFAEYASALIAKSYN val_WT_idx006319 val +nadph Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MTKSALADTKEEPHVPFGEIQGYTPCGVPAYSNGHDGFFSGERSIDGNLFCGFKYQCVEFARRWLYEAKGLVLPDVNWAAHIFDLTEVHDASTATPVPCVKVSNGTAAKPVADSLLIYAVNEDAPWGHVAVITEVGDKWVRIADQNHRFHKWKGTYSAELLLKHEGSVWTVEDHAAEGIFVPLGWVTFPSRPNRNPKEPLVLHESLYFKQPEKPFLRRVVFTPENRKTDWLDLTNEAEAEFYKTFGKEATRGGVYESCYYLMNRELYLNCVRYGTQLHSFFLEATKQVLESDDKLRRFRIPEEYWPRIRHSWKTQPHAITGRFDFVFDENTQEFKCFEYNADSASTLLECAVIQEKWANSVGLDDNATRSSGKFMPQTLVRAWEMTGLKGRVHFLVDDDGEERYTALYVMEKAREAGIDAKLCVMFDEFHFDEKGAVVDSDGIPVTAVWKTWMWETAISDHQAAREQRGAEWKPTPKDKVRLCDILLGNNWDIRVFEPMWKLIPSNKAILPIIYNNHPDHPAILPASYELTDELRRTGYAKKPIVGRVGRNVTVTEPDGKVLAESDGNFSNRDMVYQQLFRIPKRGDYYAILGGWMLGDTYSGTGVREDKKLITGLESPFGPVRIQM val_WT_idx004630 val +nh4+ N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 MKEAGILFEELVSIMEKLRSPEGCEWDRKQTHESLKPYLIEECYELIEAIDEKNDDMMKEELGDVLLQVVFHAQIARERGAFTIEDVIRTLNEKLIRRHPHVFGDSPGYSYKQWEDIKAQEKGKKKSSRIGEINPLVPALSMARRIQENASQVGFDWKDPEGVYEKIEEELKELKEAKDPRELEEEFGDLLFSIVNLSRFLNVDPESALRKATRKFVERFKKMEELIEKDGLVLEELPIEKLDEYWEKAKGGDET val_WT_idx012469 val +butanoyl-coa CCCCC/C=C\C/C=C\CCCCCCCC(=O)[O-] MAGKRDTSKDGLGNKIQTLVLTNFKGLWQLLQSNEFIKRKVNKTLLNSLIYKIPTRPNAYSMMTLDEHIPDTNIPKKTDTYTSWESLNDRTYTGRHLPPDPKLNAEGNLPKVEDLAILFRKRDGKTIYSGKSTMLFPYWVQWFTDSFLRLNHYNKLKNTSNHEIDLCNVYGLTRKQTHLLRSFQGGKLKTQKLKRQDGVEEEYPLFYYADPAQDKVKPEFEGLYEPINDEKRQPIDKKQYMFAMGVERANVQIGYVMLNTLCFREHNRLCDELARNYPDWDDERLFQTSRNILMAIILKIIMEEYINHITPYHFKLFADPEAFTKESWHRPNYMAIEFDFVYRWHSAIPETFNYNGKPTHIVTSLWNNKMFIDQGLGALMEETCSQPGTKIGLFNTPDILVELTELPSIRLGRQLQLASYNDYRELCGFPRVTRFEQVTGNEFAQEKLKELYGHVDKIEFFVGLYAEDGRENSTIPALVARLIGIDAFSQALTNPLLSPNIFNKETFSPVGWEILQNTKTVSDLVNRNVPPSGKKYKVTFDL val_WT_idx006631 val +d-fructose CCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MVTFLEKISERAKKLNKTIALPETEDIRTLQAAAKILERGIADIVLVGNEADIKALAGDLDLSKAKIVDPKTYEKKDEYINAFYELAKHKGITLENAAEIMSDYVYFAVMMAKLGEVDGVVSGAAHSSSDTLRPAVQIVKTAKGAALASAFFIISVPDCEYGSDGTFLFADSGMVEMPSVEDVANIAVISAKTFELLVQDVPKVAMLSYSTKGSAKSKLTEATIASTKLAQELAPDIAIDGELQVDAAIVPKVAASKAPGSPVAGKANVFIFPDLNCGNIAYKIAQRLAKAEAYGPITQGLAKPINDLSRGCSDEDIVGAVAITCVQAAAQDK val_MD_idx005150 val +fad OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O MLNETPALAPDGQPYRLLTLRNNAGMVVTLMDWGATLLSARIPLSDGSVREALLGCASPECYQDQAAFLGASIGRYANRIANSRYTFDGETVTLSPSQGVNQLHGGPEGFDKRRWQIVNQNDRQVLFALSSDDGDQGFPGNLGATVQYRLTDDNRISITYRATVDKPCPVNMTNHVYFNLDGEQSDVRNHKLQILADEYLPVDEGGIPHDGLKSVAGTSFDFRSAKIIASEFLADDDQRKVKGYDHAFLLQAKGDGKKVAAHVWSADEKLQLKVYTTAPALQFYSGNFLGGTPSRGTEPYADWQGLALESEFLPDSPNHPEWPQPDCFLRPGEEYSSLTEYQFIAE val_WT_idx004338 val +p-nitrophenyl acetate O=C(O)c1ccc([O-])c(O)c1 MSNQPPETGPFFARNRDIHPLAYAPGYKTSILRSPQRALISLEGTKSEITGPVFGHGMLNPLDNDLILNYARPGEMPVGPRILVHGRVLDERGRGVDGALVEFWQANAGGRYRHKKESYLAAIDPNFGGVGRTITDENGYYWFKTIQPGAYPWPNGVNDWRPAHIHFSIFGHGFAQRLITQMYFEGDPLIWKCPIVKTIPDEDAIRRLIAPLDMNATLPMDMLAYKFDIVLRGRRSTLFENRMEGN val_WT_idx006547 val +nadp+ Oc1c(Cl)c(Cl)c(O)c(Cl)c1Cl MSEVSLYNYTMAICSMKTRLAMEEFGVDYNDKQVDIGFALENFEPDYVRLNERAVVPTLVVGDRVVTNSYNIVLEAAKLGNVGIPADPVENKAALDWFEKGDQVNFQVITYGHKGVPRGDELLIARRERAREYAEKYPELRSIYQAAHDRIVEHGNCAYDADVVAQAEIDLQARLDELDAHLADKPFIAGNTYSIADIMWTVLLARIEMLNMTAWISERPNLLAYYQRMKARRSFETARVMPNWKGGI val_MD_idx004139 val +9-cis-retinol O=C([O-])C[C@H](O)C(=O)[O-] MLSRLRVVSTTCTLACRHLHIKEKGKPLMLNPRTNKGMAFTLQERQMLGLQGLLPPKIETQDIQALRFHRNLKKMTSPLEKYIYIMGIQERNEKLFYRILQEDIESLMPIVYTPTVGLACSQYGHIFRRPKGLFISISDRGHVRSIVDNWPENHVKAVVVTDGERILGLGDLGVYGMGIPVGKLCLYTACAGIRPDRCLPVCIDVGTDNIALLKDPFYMGLYQKRDRTQQYDDLIDEFMKAITDRYGRNTLIQFEDFGNHNAFRFLRKYREKYCTFNDDIQGTAAVALAGLLAAQKVISKPISEHKILFLGAGEAALGIANLIVMSMVENGLSEQEAQKKIWMFDKYGLLVKGRKAKIDSYQEPFTHSAPESIPDTFEDAVNILKPSTIIGVAGAGRLFTPDVIRAMASINERPVIFALSNPTAQAECTAEEAYTLTEGRCLFASGSPFGPVKLTDGRVFTPGQGNNVYIFPGVALAVILCNTRHISDSVFLEAAKALTSQLTDEELAQGRLYPPLANIQEVSINIAIKVTEYLYANKMAFRYPEPEDKAKYVKERTWRSEYDSLLPDVYEWPESASSPPVITE val_MD_idx000205 val +atp CC(=O)c1ccccc1N MNGRIMLVEGKNGIVTGAAGGIGRASAVAFAREGANVVIGDLQARLEDLEETARQVKKAGGEARVLVMDVTALADQEHAVRTVIENFGTLDFAHNNAGIELQKTALETTEEEWDRVHDVNLKGVFLGMKAQLRAMIDNGGGSIVNTASAAGILGLPGYSGYASSKHGVVGLTKSVAVEAADTGVRINAVCPASIATPMLLSLPAEEQETLLSWQAIKRLGKPDEVAQAVVWLASDRASFITGVSLPVDAGYSAF val_WT_idx005813 val +cmp OC1OC[C@@H](O)[C@H](O)[C@H]1O MDRRRFLVGLLGLGLARGQGLRVEEVVGGLEVPWALAFLPDGGMLIAERPGRIRLFREGRLSTYAELPVYHRGESGLLGLALHPRFPEAPYVYAYRTVAEGGLRNQVVRLRHLGERGVLDRVVLDGIPARPHGLHSGGRIAFGPDGMLYVTTGEVYERELAQDLASLGGKILRLTPEGEPAPGNPFLGRRGARPEVYSLGHRNPQGLAWHPKTGELFSSEHGPSGEQGYGHDEVNLIVPGGNYGWPRVVGRGNDPRYRDPLYFWPQGFPPGNLAFFRGDLYVAGLRGQALLRLVLEGERGRWRVLRVETALSGFGRLREVQVGPDGALYVTTSNRDGRGQVRPGDDRVLRLL val_WT_idx006208 val +2,6-dimethylphenol OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O MASLVAGALCILGLTPAAFARAPVAARATGSLDSFLATETPIALQGVLNNIGPNGADVAGASAGIVVASPSRSDPNYFYSWTRDAALTAKYLVDAFIAGNKDLEQTIQQYISAQAKVQTISNPSGDLSTGGLGEPKFNVNETAFTGPWGRPQRDGPALRATALIAYANYLIDNGEASTADEIIWPIVQNDLSYITQYWNSSTFDLWEEVEGSSFFTTAVQHRALVEGNALATRLNHTCSNCVSQAPQVLCFLQSYWTGSYVLANFGGSGRSGKDVNSILGSIHTFDPAGGCDDSTFQPCSARALANHKVVTDSFRSIYAINSGIAEGSAVAVGRYPEDVYQGGNPWYLATAAAAEQLYDAIYQWKKIGSISITDVSLPFFQDIYPSAAVGTYNSGSTTFNDIISAVQTYGDGYLSIVEKYTPSDGSLTEQFSRTDGTPLSASALTWSYASLLTASARRQSVVPASWGESSASSVPAVCSATSATGPYSTATNTVWPSSGSGSSTTTSSAPCTTPTSVAVTFDEIVSTSYGETIYLAGSIPELGNWSTASAIPLRADAYTNSNPLWYVTVNLPPGTSFEYKFFKNQTDGTIVWEDDPNRSYTVPAYCGQTTAILDDSWQ val_WT_idx011263 val +geranyl diphosphate CC(C)=CCC/C(C)=C/COP(=O)(O)OP(=O)(O)O MATLRISSALIYQNTLTHHFRLRRPHRFVCKSMTKTTPDTTLVELSRRSGNYQPSPWNHCYLLSIENKYASETEVITRDVLKKKVKSMLDDEKKSRLEQLELIDDLQKLGVSYHFEIEINDTLTDLHLKMGRNCWKCDKEEDLHATSLEFRLLRQHGFDVSENIFDVIIDQIESNTFKTNNINGIISLYEASYLSTKSDTKLHKVIRPFATEQIRKFVDDEDTKNIEVREKAYHALEMPYHWRMRRLDTRWYIDAYEKKHDMNLVLIEFAKIDFNIVQAAHQEDLKYVSRWWKDTCLTNQLPFVRDRIVENYFWTVGLIYEPQFGYIRRIMTIVNALVTTIDDIYDIYGTLEELELFTSMVENWDVNRLGELPEYMRLCFLILYNEINGIGCDILKYKKIDVIPYLKKSWADLCRTYLVEAKWYKRGYKPSLEEYMQNAWISISAPTILIHFYCVFSDQISVQNLETLSQHRQHIVRCSATVLRLANDLGTSPTELARGDVLKSVQCYMHETGASEERARDHVHQMISDMWDDMNSETKTACNSSSRSRGFKEAAMNLARMSQCMYQYGDGHGCPEKAKTIDRVQSLLVDPIPLDVNRLG val_WT_idx013097 val +nadh O=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O MAAEQDPEARAAARPLLTDLYQATMALGYWRAGRARDAAEFELFFRRCPFGGAFALAAGLRDCVRFLRAFRLRDADVQFLASVLPPDTDPAFFEHLRALDCSEVTVRALPEGSLAFPGVPLLQVSGPLLVVQLLETPLLCLVSYASLVATNAARLRLIAGPEKRLLEMGLRRAQGPDGGLTASTYSYLGGFDSSSNVLAGQLRGVPVAGTLAHSFVTSFSGSEVPPDPMLAPAAGEGPGVDLAAKAQVWLEQVCAHLGLGVQEPHPGERAAFVAYALAFPRAFQGLLDTYSVWRSGLPNFLAVALALGELGYRAVGVRLDSGDLLQQAQEIRKVFRAAAAQFQVPWLESVLIVVSNNIDEEALARLAQEGSEVNVIGIGTSVVTCPQQPSLGGVYKLVAVGGQPRMKLTEDPEKQTLPGSKAAFRLLGSDGSPLMDMLQLAEEPVPQAGQELRVWPPGAQEPCTVRPAQVEPLLRLCLQQGQLCEPLPSLAESRALAQLSLSRLSPEHRRLRSPAQYQVVLSERLQALVNSLCAGQSP val_WT_idx004669 val +hydroxyphenylpyruvate Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O MAALMTPGTGAPPAPGDFSGEGSQGLPDPSPEPKQLPELIRMKRDGGRLSEADIRGFVAAVVNGSAQGAQIGAMLMAIRLRGMDLEETSVLTQALAQSGQQLEWPEAWRQQLVDKHSTGGVGDKVSLVLAPALAACGCKVPMISGRGLGHTGGTLDKLESIPGFNVIQSPEQMQVLLDQAGCCIVGQSEQLVPADGILYAARDVTATVDSLPLATASILSKKLVEGLSALVVDVKFGGAAVFPNQEQARELAKTLVGVGASLGLRVAAALTAMDKPLGRCVGHALEVEEALLCMDGAGPPDLRDLVTTLGGALLWLSGHAGTQAQGAARVAAALDDGSALGRFERMLAAQGVDPGLARALCSGSPAERRQLLPRAREQEELLAPADGTVELVRALPLALVLHELGAGRSRAGEPLRLGVGAELLVDVGQRLRRGTPWLRVHRDGPALSGPQSRALQEALVLSDRAPFAAPSPFAELVLPPQQ val_MD_idx005539 val +butanal O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1 MGDNIVLYYFDARGEAELIRLIFAYLGIEYTDKRFGVNGDAFVEFKNFKKEKDTPFEQVPILQIGDLILAQSQAIVRYLSKKYNICGESELNEFYADMIFCGVQDIHYKFNNTNLFKQNETTFLNEDLPKWSGYFEKLLKKNHTNNNNDKYYFVGNNLTYADLAVFNLYDDIETKYPSSLKNFPLLKAHNEFISNLPNIKNYITNRKESVY val_MD_idx001177 val +benzoyl-coa CC(=O)Oc1ccc([N+](=O)[O-])cc1 MANPYERGPNPTDALLEASSGPFSVSEERASRFGADGFGGGTIYYPRENNTYGAVAISPGYTGTQASVAWLGERIASHGFVVITIDTNTTLDQPDSRARQLNAALDYMINDASSAVRSRIDSSRLAVMGHSMGGGGTLRLASQRPDLKAAIPLTPWHLNKNWSSVRVPTLIIGADLDTIAPVLTHARPFYNSLPTSISKAYLELDGATHFAPNIPNKIIGKYSVAWLKRFVDNDTRYTQFLCPGPRDGLFGEVEEYRSTCPF val_MD_idx006642 val +glucose 6-phosphate CC[C@@]1(O)C[C@H](O)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC MRVLLTSFALDAHFNGSVPLAWALRAAGHEVRVASQPALTASITAAGLTAVPVGADPRLDEMVKGVGDAVLSHHADQSLDADTPGQLTPAFLQGWDTMMTATFYTLINDDPMVDDLVAFARGWEPDLILWEPFTFAGAVAAKVTGAAHARLLSFPDLFMSMRRAYLAQLGAAPAGPAGGNGTTHPDDSLGQWLEWTLGRYGVPFDEEAVTGQWSVDQVPRSFRPPSDRPVVGMRYVPYNGPGPAVVPDWLRVPPTRPRVCVTLGMTARTSEFPNAVPVDLVLKAVEGLDIEVVATLDAEERALLTHVPDNVRLVDHVPLHALLPTCAAIVHHGGAGTWSTALVEGVPQIAMGWIWDAIDRAQRQQALGAGLHLPSHEVTVEGLRGRLVRLLDEPSFTAAAARLRAEAESEPTPAQVVPVLERLTAQHRAREPRRPGGTSPCVS val_WT_idx002295 val +kcl [C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+3] STPAITLENPDIKYPLRLIDKEVVNHDTRRFRFALPSPEHILGLPVGQHIYLSARIDGNLVIRPYSPVSSDDDKGFVDLVIKVYFKDTHPKFPAGGKMSQYLESMKIGDTIEFRGPNGLLVYQGKGKFAIRPDKKSSPVIKTVKSVGMIAGGTGITPMLQVIRAIMKDPDDHTVCHLLFANQTEKDILLRPELEELRNEHSARFKLWYTVDRAPEAWDYSQGFVNEEMIRDHLPPPEEEPLVLMCGPPPMIQYACLPNLERVGHPKERCFAF val_MD_idx004730 val +menadione Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MNLAIVEAPADSTPPPADPLDHLADALFHEMGSPGVYGRTALYEDVVERIAAVISRNREPNTEVMRFPPVMNRAQLERSGYLKSFPNLLGCVCGLHGIESEIDAAISRFDAGGDWTESLSPADLVLSPAACYPLYPIAASRGPVPAAGWSFDVAADCFRREPSRHLDRLQSFRMREFVCIGSADHVSAFRERWIIRAQKIARDLGLTFRIDHANDPFFGRVGQMMAVSQKQLSLKFELLVPLRSEERPTACMSFNYHRDHFGTTWGIVDAAGEPAHTACVAFGMDRLAVAMFHTHGKDVALWPIAVRDLLGLAQTDRGAPSAFEEYRCAKEAGS val_WT_idx004612 val +cr(vi) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MDKNALRKQILQKRMALSTIEKSHLDQKINQKLVAFLTPKPCIKTIALYEPIKNEVTFVDFFFEFLKINQIRAVYPKVISDTEIIFIDQETNTFEPNQIDCFLIPLVGFNKDNYRLGFGKGYYDRYLMQLTRQQPKIGIAYSFQKGDFLADPWDVQLDLIINDE val_WT_idx004656 val +2,2'-azino-bis(3-ethylbenzothiazoline-6-sulfonic acid) O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1 MSFPKGFLWGAATASYQIEGAWNEDGKGESIWDRFTHQKRNILYGHNGDVACDHYHRFEEDVSLMKELGLKAYRFSIAWTRIFPDGFGTVNQKGLEFYDRLINKLVENGIEPVVTLYHWDLPQKLQDIGGWANPEIVNYYFDYAMLVINRYKDKVKKWITFNEPYCIAFLGYFHGIHAPGIKDFKVAMDVVHSLMLSHFKVVKAVKENNIDVEVGITLNLTPVYLQTERLGYKVSEIEREMVSLSSQLDNQLFLDPVLKGSYPQKLLDYLVQKDLLDSQKALSMQQEVKENFIFPDFLGINYYTRAVRLYDENSSWIFPIRWEHPAGEYTEMGWEVFPQGLFDLLIWIKESYPQIPIYITENGAAYNDIVTEDGKVHDSKRIEYLKQHFEAARKAIENGVDLRGYFVWSLMDNFEWAMGYTKRFGIIYVDYETQKRIKKDSFYFYQQYIKENS val_WT_idx011164 val +nitrite N=C(O)CC[C@H](N)C(=O)O MLPKFDPTNQKACLSLLEDLTTNVKQIQDSVLEAILSRNAQTEYLRGFLNGQVDKQNFKKNVPVVTYEDIRSYIDRIANGEPSDLICDRPISVLLTSSGTSGGVPKLIPLTTEDLEQRISFSSLYAPLLYKHIDGLSEGKSLIFYFVTRESKTANGLMVRTMVTSFLKSIKQTNSFLWDSLQVSPHAITTCADTTQSMYCQLLCGLLERDNVARLGAPFASSFLKVIKFLEDHWPELCSNIRTGRLSDWITDATCTSGIGKFLTAPNPELASLIEQECSKTSWEAILKRLWPKAKCIESIITGTMAQYIPLLEFYSGGLPLTSSFYGSSECFMGVNFNPLCKPSDVSYTIIPCMGYFEFLEVEKDHQEAGHDPTEKPVVVDLVDVKIGHDYEPVVTTFSGLYRYRVGDVLRATGFYNNAPHFCFVGRQKVVLSIDMDKTYEDDLLKAVTNAKLLLEPHDLMLMDFTSRVDSSSFPGHYVIYWELGSKVKDAKFEPNRDVMEECCFTVEESLDAVYRKGRKNDKNIGPLEIKVVKPGAFDELMNFFLSRGSSVSQYKTPRSVTNEEALKILEANVISEFLSRKIPSWELHELHSGR val_WT_idx004645 val +l-glutamate S=C=NCCc1ccccc1 MAQKEQITFYTHFYSPYCDRVHLALEEVKADYTVYTVDVMNKPKWYTEQINPVGKIPAITYGGPKVKPEEPSPESCKLRESLVILEFLADLFPEAGLLPTDPVLRAKARLFASDVDAHVFEGFKAYFFMREPASKLLDALDRFQQQLPARGFAVGDKWTLADMAAAPFLVRTYLLLEHDLGVYPAGEGPKTLALLRGERFARLNQYLADLRAQPSFKATWDEAAQVAIWKSNPMFKRE val_WT_idx009167 val +atp C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C MGIYVITGATSGIGAKTAEILRERGHEVVNIDLNGGDINANLATKEGRAGAIAELHERFPEGIDAMICNAGVSGGKVPISLIISLNYFGATEMARGVFDLLEKKGGSCVVTSSNSIAQGAARMDVAGMLNNHADEDRILELVKDVDPAIGHVYYASTKYALARWVRRMSPDWGSRGVRLNAIAPGNVRTAMTANMLPEQRAAMEAIPVPTHFGEEPLMDPVEIANAMAFIASPEASGINGVVLFVDGGTDALLNSEKVY val_WT_idx005700 val +d-apionate OC1OC[C@@H](O)[C@H](O)[C@@H]1O MAERVLTRVHSLRERVDATLAAHRNEILLFLSRIESHGKGILKPHELLAEFDAIRQDDKNKLNEHAFEELLKSTQEAIVLPPWVALAIRLRPGVWEYIRVNVNALVVEELSVPEYLQFKEELVDGASNGNFVLELDFEPFTASFPKPTLTKSIGNGVEFLNRHLSAKMFHDKESMTPLLEFLRAHHYKGKTMMLNDRIQNSNTLQNVLRKAEEYLIMLPPETPYFEFEHKFQEIGLEKGWGDTAERVLEMVCMLLDLLEAPDSCTLEKFLGRIPMVFNVVILSPHGYFAQENVLGYPDTGGQVVYILDQVPALEREMLKRIKEQGLDIIPRILIVTRLLPDAVGTTCGQRIEKVYGAEHSHILRVPFRTEKGIVRKWISRFEVWPYMETFIEDVAKEISAELQAKPDLIIGNYSEGNLAASLLAHKLGVTQCTIAHALEKTKYPDSDIYWKKFDEKYHFSSQFTADLIAMNHTDFIITSTFQEIAGSKDTVGQYESHMAFTMPGLYRVVHGINVFDPKFNIVSPGADINLYFSYSETEKRLTAFHPEIDELLYSDVENDEHLCVLKDRTKPILFTMARLDRVKNLTGLVEWYAKNPRLRGLVNLVVVGGDRRKESKDLEEQAEMKKMYELIETHNLNGQFRWISSQMNRVRNGELYRYIADTKGAFVQPAFYEAFGLTVVEAMTCGLPTFATNHGGPAEIIVHGKSGFHIDPYHGEQAADLLADFFEKCKKDPSHWETISMGGLKRIEEKYTWQIYSESLLTLAAVYGFWKHVSKLDRLEIRRYLEMFYALKYRKMAEAVPLAAE val_WT_idx002253 val +penicillin g N[C@@H](CCC(=O)O)C(=O)O MTTDTARRHTGAERANEMTYEQLARELLLVGPAPTNEDLKLRYLDVLIDNGLNPPGPPKRILIVGAGIAGLVAGDLLTRAGHDVTILEANANRVGGRIKTFHAKKGEPSPFADPAQYAEAGAMRLPSFHPLTLALIDKLGLKRRLFFNVDIDPQTGNQDAPVPPVFYKSFKDGKTWTNGAPSPEFKEPDKRNHTWIRTNREQVRRAQYATDPSSINEGFHLTGCETRLTVSDMVNQALEPVRDYYSVKQDDGTRVNKPFKEWLAGWADVVRDFDGYSMGRFLREYAEFSDEAVEAIGTIENMTSRLHLAFFHSFLGRSDIDPRATYWEIEGGSRMLPETLAKDLRDQIVMGQRMVRLEYYDPGRDGHHGELTGPGGPAVAIQTVPEGEPYAATQTWTGDLAIVTIPFSSLRFVKVTPPFSYKKRRAVIETHYDQATKVLLEFSRRWWEFTEADWKRELDAIAPGLYDYYQQWGEDDAEAALALPQSVRNLPTGLLGAHPSVDESRIGEEQVEYYRNSELRGGVRPATNAYGGGSTTDNPNRFMYYPSHPVPGTQGGVVLAAYSWSDDAARWDSFDDAERYGYALENLQSVHGRRIEVFYTGAGQTQSWLRDPYACGEAAVYTPHQMTAFHLDVVRPEGPVYFAGEHVSLKHAWIEGAVETAVRAAIAVNEAPVGDTGVTAAAGRRGAAAATEPMREEALTS val_WT_idx007583 val +piperacillin Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2OC(O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O MESQEPTESSQNGKQYIISEELISEGKWVKLEKTTYMDPTGKTRTWESVKRTTRKEQTADGVAVIPVLQRTLHYECIVLVKQFRPPMGGYCIEFPAGLIDDGETPEAAALRELEEETGYKGDIAECSPAVCMDPGLSNCTIHIVTVTINGDDAENARPKPKPGDGQFVEVISLPKNDLLQRLDALVAEEHLTVDARVYSYALALKHANAKPFEVPFLKF val_MD_idx007593 val +na+ COc1cc2c(=O)c(-c3ccc(O)cc3)coc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O MAETPTLRIHEVCPISPPQETPSTTIPFTFFDVLWLRLPPVERLFFYSFPNPTTTSSFFDTTILPNLKHSLSLTLHHFPPLAGTITWPLHTPLPLIAYTPGNSIPFRIAESNADFNTLSSNLSEVNNHRRNLIPHLPTSHEEASVLALQLTHFPNQGYSIGITSHHAALDGKSSTLFMKSWAHICSYLNTSPEEPLLFSLPKHLTPSFDRSVIRDPLGIGEIYAKSWTSFGGATNDRSLNVWDTLGGNQTDLVKGLFELTPLDIKKLKKLAESKFVVGDNKKKVRVTSFTVTCAYLLSCAVKAEQPNCERVHFVFNVDCRARLDPPIPETYFGNCVVALLASAKREELLGEEAFFKSVIGISEELNGLEGDVLNGADKWIPKIQSVVSETPRLFSVAGSPRFEVYGIDFGWGRPEKVDVASVNKTGAFSLSESRDHSGGIQIGLALTKNQMEAFSRVFAQGLESLES val_WT_idx008199 val +glyceraldehyde C=C(C)CCOP(=O)(O)OP(=O)(O)O MNLEKINELTAQDMAGVNAAILEQLNSDVQLINQLGYYIVSGGGKRIRPMIAVLAARAVGYEGNAHVTIAALIEFIHTATLLHDDVVDESDMRRGKATANAAFGNAASVLVGDFIYTRAFQMMTSLGSLKVLEVMSEAVNVIAEGEVLQLMNVNDPDITEENYMRVIYSKTARLFEAAAQCSGILAGCTPEEEKGLQDYGRYLGTAFQLIDDLLDYNADGEQLGLNVGDDLNEGKPTLPLLHAMHHGTPEQAQMIRTAIEQGNGRHLLEPVLEAMNACGSLEWTRQRAEEEADKAIAALQVLPDTPWREALIGLAHIAVQRDR val_MD_idx001277 val +l-serine N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MKDEVALLAAVTLLGVLLQAYFSLQVISARRAFRVSPPLETGPPEFERVYRAQVNCSEYFPLFLATLWVAGIFFHEGAAALCGLVYLFARLRYFQGYARSAQLRLAPLYASARALWLLVALAALGLLAHFLPAALRAALLGRLRTLLPWA val_MD_idx008523 val +mg2+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MTNPVSTIDMTVTQITRVAKDINSYELRPEPGVILPEFTAGAHIGVSLPNGIQRSYSLVNPQGERDRYVITVNLDRNSRGGSRYLHEQLRVGQRLSIVPPANNFALVETAPHSVLFAGGIGITPIWSMIQRLRELGSTWELHYACRGKDFVAYRQELEQAAAEAGARFHLHLDEEADGKFLDLAGPVAQAGQDSIFYCCGPEAMLQAYKAATADLPSERVRFEHFGAALTGEPADDVFTVMLARSGQEFTVEPGMTILETLLQNGISRNYSCTQGVCGTCETKVLEGEPDHRDWVLSDEKKASNSTMLICCSLSKSPRLVLDI val_WT_idx005747 val +l-alanine N[C@@H](CC(=O)O)C(=O)O MNTDVRIEKDFLGEKEIPKDAYYGVQTIRATENFPITGYRIHPELIKSLGIVKKSAALANMEVGLLDKEVGQYIVKAADEVIEGKWNDQFIVDPIQGGAGTSINMNANEVIANRALELMGEEKGNYSKISPNSHVNMSQSTNDAFPTATHIAVLSLLNQLIETTKYMQQEFMKKADEFAGVIKMGRTHLQDAVPILLGQEFEAYARVIARDIERIANTRNNLYDINMGATAVGTGLNADPEYISIVTEHLAKFSGHPLRSAQHLVDATQNTDCYTEVSSALKVCMINMSKIANDLRLMASGPRAGLSEIVLPARQPGSSIMAGKVNPVMPEVMNQVAFQVFGNDLTITSASEAGQFELNVMEPVLFFNLIQSISIMTNVFKSFTENCLKGIKANEERMKEYVEKSIGIITAINPHVGYETAAKLAREAYLTGESIRELCIKYGVLTEEQLNEILNPYEMTHPGIAGRK val_MD_idx008359 val +dimethylglyoxal O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MSMDVGVVGLGVMGANLALNIAEKGFKVAVFNRTYSKSEEFMKANASAPFAGNLKAFETMEAFAASLKKPRKALILVQAGAATDSTTEQLKKVFEKGDILVDTGNAHFKDQGRRAQQLEAAGLRFLGMGISGGEEGARKGPAFFPGGTLSVWEEIRPIVEAAAAKADDGRPCVTMNGSGGAGSCVKMYHNSGEYAILQIWGEVFDILRAMGLNNDEVAAVLEDWKSKNFLKSYMLDISIAAARAKDKDGSYLTEHVMDRIGSKGTGLWSAQEALEIGVPAPSLNMAVVSRQFTMYKTERQANASNAPGITQSPGYTLKNKSPSGPEIKQLYDSVCIAIISCYAQMFQCLREMDKVHNFGLNLPATIATFRAGCILQGYLLKPMTEAFEKNPNISNLMCAFQTEIRAGLQNYRDMVALITSKLEVSIPVLSASLNYVTAMFTPTLKYGQLVSLQRDVFGRHGYERVDKDGRESFQWPELQ val_WT_idx000824 val +3beta-hydroxyandrost-5-en-17-one 3-sulfate CC(=O)OC[C@H](N)C(=O)O MASRIAKDVTELIGNTPLVYLNNVAEGCVGRVAAKLEMMEPCSSVKDRIGFSMISDAEKKGLIKPGESVLIEPTSGNTGVGLAFTAAAKGYKLIITMPASMSTERRIILLAFGVELVLTDPAKGMKGAIAKAEEILAKTPNGYMLQQFENPANPKIQYETTGPEIWKGTGGKIDGFVSGIGTGGTITGAGKYLKEQNANVKLYGVEPVESAILSGGKPGPHKIQGIGAGFIPSVLNVDLIDEVVQVSSDESIDMARQLALKEGLLVGISSGAAAAAAIKLAQRPENAGKLFVAIFPSFGERYLSTVLFDATRKEAEAMTFEA val_MD_idx001250 val +phenazine ethosulfate O=C(O)CC(=O)C(=O)O MDSVFSNVARAPEDPILGVTVAYNNDPSPVKINLGVGAYRTEEGKPLVLDVVRKAEQQLVNDPSRVKEYIPIVGISDFNKLSAKLILGADSPAITESRVTTVQCLSGTGSLRVGAEFLKTHYHQSVIYIPKPTWGNHPKVFNLAGLSVEYFRYYDPATRGLDFKGLLEDLGAAPSGAIVLLHACAHNPTGVDPTSEQWEQIRQLMRSKSLLPFFDSAYQGFASGSLDTDAQSVRTFVADGGECLIAQSYAKNMGLYGERVGALSIVCKSADVASKVESQVKLVVRPMYSSPPIHGASIVATILKSSDMYNNWTIELKEMADRIKSMRQQLFEAIQARGTPGDWSHIIKQIGMFTFTGLNKEQVEFMTKEFHIYMTSDGRISMAGLSSKTVPHLADAMHAAVTRLG val_WT_idx002482 val +acetyl-coa N[C@@H](CCC(=O)O)C(=O)O MAQRRPAGKKIPFQKDSFLQQFEKLAQSRKHHVLLESARGGRYSIAGLDPIATVKGKDGITTIKHGDEMLFKEGDPLRAFHSWFKTLETETNHEFPDFQGGAIGFLSYDYARYIENFKMLSLDDLETPDIYFLVFDDIAVYDHQEESLWLITHVNGSDQETADVKLSELEQMWLTELPAVTSREMKPETAGSFAAPFTEDGFSQAVEKIKQYIASGDVFQVNLSIRQSQSLSVHPYQIYKTLREVNPSPYMAYLETPDFQIICGSPELLVSKKGKLLETRPIAGTRSRGKTNEEDEALANELIHNEKERAEHVMLVDLERNDLGRVSRYGSVRVNEFMAIEKYSHVMHIVSNVQGELQDGYDAVDIIHAVFPGGTITGAPKVRTMEIIEELEPTRRGLYTGSIGWFGYNHDLQFNIVIRTIYATGGQAFMQSGAGVVIDSVPKHEYKESFKKAFAMQRALELSEEETKIR val_WT_idx009325 val +nadh N#C[C@H](O)c1ccccc1 MAGTGGGAEEFQLRGVLWGKAYSWKISGTTIDKVWAIVGDYVRVDNWVSSVVKSSHVVSGDANKTGCVRRFVCYPASEGESETVDYSELIHMNAAAHQYMYMIVGGNITGFSLMKNYVSNISLNSLPEADGGGVILHWSFTAEPASNLTEQKCIEIVFPLYTTALKDLCTHLSIPESSVTLLGD val_WT_idx012769 val +thiamine diphosphate OCCCCO MRAAVIKEWGTPLEVTDVPKPEPGPGEVLVRISASGVCHTDIHQWKGDWPPVQALMIQHGVRILGHEGIGVVEEVGLGVSTLKKGDRVGVPWMNYWCGRCEYCLSGYPHWCPHAKYTSVHVDGTHAEYAIISERATPRIPKEISDVEAAPLMCAGVTAYGAVRKLITEAAIPPGKPIAIIGAAGGLGHYAVQIAKAFGYTVVGIDVGAERVKFVEKLGADYAVDVGEADKFVMDKWGGVYASVVFTPRLEGYRLGLRLLRPLGALVFVGLPDMKEGGLELYPLVVVGRGIRIFGSSVGVTHEFEELFNLVVQGKVKSHVTKTASLSEINEVFKDLEEGKIVGRAVLKI val_WT_idx004697 val +p-nitrophenyl acetate O=C(O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MASHLVLYTGAKMPILGLGTWKSPPGKVTEAVKVAIDLGYRHIDCAHVYQNENEVGLGLQEKLQGQVVKREDLFIVSKLWCTDHEKNLVKGACQTTLRDLKLDYLDLYLIHWPTGFKPGKDPFPLDGDGNVVPDESDFVETWEAMEELVDEGLVKAIGVSNFNHLQVEKILNKPGLKYKPAVNQIEVHPYLTQEKLIEYCKSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKYNKTTAQVLIRFPMQRNLIVIPKSVTPERIAENFQVFDFELSPEDMNTLLSYNRNWRVCALMSCASHKDYPFHEEY val_WT_idx000496 val +nad+ N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1 MATTHLDVCAVVPAAGFGRRMQTECPSQYLSIGNQTILEHSVHALLAHPRVKRVVIAISPGDSRFAQLPLANHPQITVVDGGDERADSVLAGLKAAGDAQWVLVHDAARPCLHQDDLARLLALSETSRTGGILAAPVRDTMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGATITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT val_MD_idx001617 val +all-trans-retinal O=C([O-])/C=C/C(=O)[O-] MLSRLRVVSTTCTLACRHLHIKEKGKPLMLNPRTNKGMAFTLQERQMLGLQGLLPPKIETQDIQALRFHRNLKKMTSPLEKYIYIMGIQERNEKLFYRILQEDIESLMPIVYTPTVGLACSQYGHIFRRPKGLFISISDRGHVRSIVDNWPENHVKAVVVTDGERILGLGDLGVYGMGIPVGKLCLYTACAGIRPDRCLPVCIDVGTDNIALLKDPFYMGLYQKRDRTQQYDDLIDEFMKAITDRYGRNTLIQFEDFGNHNAFRFLRKYREKYCTFNDDIQGTAAVALAGLLAAQKVISKPISEHKILFLGAGEAALGIANLIVMSMVENGLSEQEAQKKIWMFDKYGLLVKGRKAKIDSYQEPFTHSAPESIPDTFEDAVNILKPSTIIGVAGAGRLFTPDVIRAMASINERPVIFALSNPTAQAECTAEEAYTLTEGRCLFASGSPFGPVKLTDGRVFTPGQGNNVYIFPGVALAVILCNTRHISDSVFLEAAKALTSQLTDEELAQGRLYPPLANIQEVSINIAIKVTEYLYANKMAFRYPEPEDKAKYVKERTWRSEYDSLLPDVYEWPESASSPPVITE val_MD_idx000210 val +lauroyl-coa C=CC1=C(C)C2=NC1CC1=NC(Cc3[nH]c(c(CCC(=O)O)c3C)CC3N=C(C2)C(C)=C3CCC(=O)O)C(CCC(=O)O)=C1C MALQLGRLSSGPCWLVARGGCGGPRAWSQCGGGGLRAWSQRSAAGRVCRPPGPAGTEQSRGLGHGSTSRGGPWVGTGLAAALAGLVGLATAAFGHVQRAEMLPKTSGTRATSLGRPEEEEDELAHRCSSFMAPPVTDLGELRRRPGDMKTKMELLILETQAQVCQALAQVDGGANFSVDRWERKEGGGGISCVLQDGCVFEKAGVSISVVHGNLSEEAAKQMRSRGKVLKTKDGKLPFCAMGVSSVIHPKNPHAPTIHFNYAYFEVEEADGNKQWWFGGGCDLTPTYLNQEDAVHFHRTLKEACDQHGPDLYPKFKKWCDDYFFIAHRGERRGIGGIFFDDLDSPSKEEVFRFVQSCARAVVPSYIPLVKKHCDDSFTPQEKLWQQLRRGRYVEFNLLYDRGTKFGLFTPGSRIESILMSLPLTARWEYMHSPSENSKEAEILEVLRHPRDWVR val_MD_idx004262 val +kaempferol CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O MRIVRALVAAALVAAVSAGCSTSPDAAEEAFATTEPPALKTIDPAHLQSIVADTAKSLDVPGALVLLQTPQGRFAAGVGTTELGTQTPPRPDTHFRIASNTKTMTAAVIMLLAQDGKLSLDDPVAKYVPGVPNADAITLIDLLRMRSGLYCYTNDSEFAATLDSDPAKTWTPQEVLDIAFDHPSTVAPDTAYEYCNTNYALLGVVAEQVGGAPLAEQFQQRLFGPLGMRNTLLPSPAEASEIPAPYSHGYMYGETLYAMVDETYPAAITDAARAGTLKPNDYTHQNSSYATAAGGAISTADDLATWIRALVGGKVLDSEHQQQFLDSLLPEDPDNPDGGQSYGYGISFQRFGPEAAMYYHGGEMPGFNSFMGYDPDNDVALVIWTNLTLSPDNKTTANAMLPVVLKEIYSDLSF val_WT_idx011853 val +benzyl alcohol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MVKICCIGAGYVGGPTMAVIALKCPDIEVAVVDISVPRINAWNSDQLPIYEPGLDDIVKQCRGKNLFFSTDVEKHVREADIVFVSVNTPTKTTGLGAGKAADLTYWESAARMIADVSVSDKIVVEKSTVPVKTAEAIEKILMHNSKGIKFQILSNPEFLAEGTAIADLFNPDRVLIGGRETPEGFKAVQTLKEVYANWVPEGQIITTNLWSAELSKLAANAFLAQRISSVNAMSALCESTGADVTQVSYAVGTDSRIGSKFLNASVGFGGSCFQKDILNLVYICQCNGLPEVAEYWKQVIKINDYQKNRFVNRIVSSMFNTVSNKKVAILGFAFKKDTGDTRETPAIDVCKGLLGDKAQISIYDPQVTEEQIQRDLSMKKFDWDHPLHLQPMSPTTVKQVSVTWDAYEATKDAHAVCVLTEWDEFKSLDYQKIFDNMQKPAFIFDGRNIMNVNKLREIGFIVYSIGKPLDPWLKDMPAFV val_WT_idx000556 val +sucrose N[C@@H](Cc1cccc(F)c1)C(=O)O MSIVNESGSQPVVSRDETLSQIERTSFHISSGKDISLEEIARAARDHQPVTLHDEVVNRVTRSRSILESMVSDERVIYGVNTSMGGFVNYIVPIAKASELQNNLINAVATNVGKYFDDTTVRATMLARIVSLSRGNSAISIVNFKKLIEIYNQGIVPCIPEKGSLGTSGDLGPLAAIALVCTGQWKARYQGEQMSGAMALEKAGISPMELSFKEGLALINGTSAMVGLGVLLYDEVKRLFDTYLTVTSLSIEGLHGKTKPFEPAVHRMKPHQGQLEVATTIWETLADSSLAVNEHEVEKLIAEEMDGLVKASNHQIEDAYSIRCTPQILGPVADTLKNIKQTLTNELNSSNDNPLIDQTTEEVFHNGHFHGQYVSMAMDHLNIALVTMMNLANRRIDRFMDKSNSNGLPPFLCAENAGLRLGLMGGQFMTASITAESRASCMPMSIQSLSTTGDFQDIVSFGLVAARRVREQLKNLKYVFSFELLCACQAVDIRGTAGLSKRTRALYDKTRTLVPYLEEDKTISDYIESIAQTVLTKNSDI val_WT_idx013684 val +nadph C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MSGADRSPNAGAAPDSAPGQAAVASAYQRFEPRAYLRNNYAPPRGDLCNPNGVGPWKLRCLAQTFATGEVSGRTLIDIGSGPTVYQLLSACSHFEDITMTDFLEVNRQELGRWLQEEPGAFNWSMYSQHACLIEGKGECWQDKERQLRARVKRVLPIDVHQPQPLGAGSPAPLPADALVSAFCLDAVSPDLASFQRALDHITTLLRPGGHLLLIGALEESWYLAGEARLTVVPVSEEEVREALVRSGYKVRDLRTYIMPAHLQTGVDDVKGVFFAWAQKVGL val_MD_idx000921 val +loracarbef C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO MPDQRSESGRFDVEVDVLVAGSGGGVAGAYTAAREGLSVLLVEATDKFGGTTAFSGGGGMWFPCNPVLERAGTDDTLDEALKYFHAVVGDRTPQELQDAYVTGGAGFIAYLEQDHGFEFAVLPWPDYYGSVPGARNDGYRHIVPKPLPDSALGSYQGLVRGPLDTERLGAPAPDTLIGGRALVGRFLAALDKLPNADCWCEAPLTELITESGRVVGAIVERGGERLRVCARRGVLLASGGFEQNADMRGRYGVPGSATDTMGGPGSTGAAHRAAMAVGADVDLMDQAWWSPGLTHPDGRSAFALWFTGGIFVDQDGKRFVNESAPYDRLGRAVIERLESGRLTLPYWMVYDSRAGDVPPVGATNVSMVDPAEYRAAGLWRSAETISGLAEEIGVPADALEATIQRFNEMATAGHDDDFGRGDEAYDRVFTGGASPLVPIDTPPYHAAAFGLSDLGTKGGLRTDTRARVRGRDGEPIPGLYAAGNTMAAVSGTTYPGGGNPIGASMLFSHFAALDMAAEGTTA val_WT_idx007458 val +l-arginine C[C@H](O)[C@H](N)C(=O)O MRYIDLRSDTVTQPTDAMRQCMLHAEVGDDVYGEDPGVNALEAYGADLLGKEAALFVPSGTMSILLAVMSHCQRGEGAVLGSAAHIYRYEAQGSAVLGSVALQPVPMQADGSLALADVRAAIAPDDVHFTPTRLVCLENTHNGKVLPLPYLREMRELVDEHGLQLHLDGARLFNAVVASGHTVRELVAPFDSVSICLSKGLGAPVGSLLVGSHAFIARARRLRKMVGGGMRQAGILAQAGLFALQQHVVRLADDHRRARQLAEGLAALPGIRLDLAQVQTNMVFLQLTSGESAPLLAFMKARGILFSGYGELRLVTHLQIHDDDIEEVIDAFTEYLGA val_MD_idx008092 val +atp OCC1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O MLPRVARLNTHLVSLALLGFQITYGAITYQHPDDLPSDVDYDFIVAGGGTAGLVVASRLSENPDWNILVIEAGPSNKDAPETRVPGLAGSLPASRTDWNYTTIPQDALGGRSLNYSRAKVLGGCSSHNSMVYTRGSKDDWNHWADITGDQGLSWDSILPVMKKAEKFSKDFSNQSVDGHIDPSMHGHDGLLSVVSSYTNVSFNDLLLETTKELSDEFPFKLDLNDGNPHGLAWTQYTIDHRAERSSSATSYLESTRDNVHVLVNSRVTRIFSAGNGTDFRSVEFAVDANSPKKVLTAKKEVILSAGVIASPQVLMNSGIGGREELQAIGVDTLIDNPSVGKNLSDQAATLLMFDTTLPNTDYDVAAALTEWEDSRSGPMAYGARLNHLTWVRLLDDKLNGSDPSSGKNSPHIEFQFMQISHQLPPADAPNQVKLPDPDSIGAVLLLAVVNLYSVSHGSIILNDNDPFANPMIDLNMFGDQKDIAILREGVRSARRMFSSQAFKDVVNGTVYPPADVTSDEDLDAFLRTSAISYWHGVGTLSMSPQNASWGVVDPDFRVKGTSGLRVVDASVIPYAPAGHTQVPVYTFAEHASVLIAKSYA val_WT_idx006283 val +nadp+ CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)Cc3cccs3)[C@H]2SC1 MKKLFVLCIFLFLSITASGEVLPDLKIEKLEEGVYLHTSFEEVSGWGVVTKHGLVVLVNNDAYLIDTPFTNKDTEKLVAWFVGRGFTIKGSVSSHFHSDSTGGIEWLNSQSIPTYASELTNELLKKNGKVQATNSFSGVSYWLVKNKIEIFYPGPGHTQDNVVVWLPENKILFGGCFVKPDGLGNLDDANLKAWPKSAKILMSKYGKAKLVVSGHSEIGNASLLKLTWEQAVKGLKESKKPLLPSN val_WT_idx012052 val +nad+ Cc1cnc(O)nc1O MPQQNYLDELTPAFTSLLAIKEASRCLLCHDAPCSQACPAQTDPGKFIRSIYFRNFKGAAETIRENNALGAVCARVCPTEKLCQSGCTRAGVDAPIDIGRLQRFVTDFEQQTGMEIYQPGTKTLGKVAIIGAGPAGLQASVTLTNQGYDVTIYEKEAHPGGWLRNGIPQFRLPQSVLDAEIARIEKMGVTIKCNNEVGNTLTLEQLKAENRAVLVTVGLSSGSGLPLFEHSDVEIAVDFLQRARQAQGDISIPQSALIIGGGDVAMDVASTLKVLGCQAVTCVAREELDEFPASEKEFTSARELGVSIIDGFTPVAVEGNKVTFKHVRLSGELTMAADKIILAVGQHARLDAFAELEPQRNTIKTQNYQTRDPQVFAAGDIVEGDKTVVYAVKTGKEAAEAIHHYLEGACSC val_WT_idx001617 val +nadp+ N MSLLSDLVNLNLTDATGKIIAEYIWIGGSGMDIRSKARTLPGPVTDPSKLPKWNYDGSSTGQAAGEDSEVILYPQAIFKDPFRKGNNILVMCDAYTPAGDPIPTNKRHNAAKIFSHPDVAKEEPWYGIEQEYTLMQKDVNWPIGWPVGGYPGPQGPYYCGVGADKAIGRDIVDAHYKACLYAGIGISGINGEVMPGQWEFQVGPVEGISSGDQVWVARYLLERITEISGVIVSFDPKPVPGDWNGAGAHCNYSTKTMRNDGGLEVIKKAIGKLQLKHKEHIAAYGEGNERRLTGKHETADINTFSWGVANRGASVRVGRDTEKEGKGYFEDRRPASNMDPYVVTSMIAETTILG val_WT_idx004622 val +propionylthiocholine O=C(O)c1cccc([O-])c1O MQNEKLDHESVTQAMQPKDTPELRALYKSFEEESIIPLWTQLGDLMPIHPKSKAVPHVWKWSTLLRLARKSGELVPVGRGGERRALGLANPGLGGNAYISPTMWAGIQYLGPRETAPEHRHSQNAFRFVVEGEGVWTVVNGDPVRMSRGDLLLTPGWCFHGHHNDTDQPMAWIDGLDIPFSQQMDVGFFEFGSDRVTDYATPNFSRGERLWCHPGLRPLSGLQNTVASPIGAYRWEFTDRALTEQLLLEDEGQPATVAPGHAAIRYVNPTTGGDVMPTLRCEFHRLRAGTETATRNEVGSTVFQVFEGAGAVVMNGETTKLEKGDMFVVPSWVPWSLQAETQFDLFRFSDAPIMEALSFMRTKIEGQK val_WT_idx006581 val +reactive blue 5 CC(O)=N[C@H]1C(O)O[C@H](CO)[C@@H](O[C@@H]2O[C@@H](C)[C@@H](O)[C@@H](O)[C@@H]2O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O MKVRAIKSFLATTMAMTFLVSMGQGSILTKANTINNMKYVTEAFGAIPTEEQVSYQKEELTAFIHFGVNTFTGREWGDGTENPEIFNPTNLDADQWVKTLADAGFGRVILTAKHHDGFCLWDSAYTKHDVASSPWKNGKGDVVKEVSEACAKYNIKFGVYLSPWDQNSEHYGEGNGGDYNEFYMNQLRELLTNYGPIAEVWMDGAKGSNVKQEYNFEEWFALIKELQPECLIFSPQGPDIRWIGNEKGYAGEPCWSTIDIEKMKERENPTYLNNGEEGGSDWVVGESDVSIRPGWFYHESQDNEVKSLEKMMDIYFKSIGRNSVLLLNVPPNKEGKLHENDVNRLKEFGETIKELFNDDLALNKEVIVDSFANRDETYGANKIVDGDYDTYWAPDNSSKTGTIEIDLGGSKEFDVISLQEYIPLGQRVSSFNIEVLQGENWNKVYEGKTIGYKRLIRISPTKGEKIRINITGSLEVPLINNVGVYKQPISIELPSGPPAGLKVLNDDNKGNELEQFNFSDGWVYETIHGENDLGGDAHYTSKTNATVNIKFNGTKFFLSGTKDSGHGIMEISIDGENPVEVDLYSPNRKCKEIVFESEDLSDGEHEVTVKCTGRKNSSSRGTAAHIDGAYVLDNGGKGMVEFEKVGYEVSENIGTATFKVIRKGGSNGKLEVNYDTLAGTALNGVDYQTWSGTLAFNEGETEKTFDITIIDDKEKEEPKEFYLKLSDPIGGILGFNSRATVTINDDEQIKIETKDTGDGLHQFNFSGGWNKETDGAWTNNMNSTFSIKFRGKQISLIGAKDPNHGIYEISIDGGEFVEVDAYAESRVTNQVIYESEVLTSGEHILNFRLKGENPHGGRADGQLNYALVDTSEDNLVEPEMPTTDLNKDGKVDIGDLSLASKHYGENIKEYDINGDGVIDEFELNSITNDILK val_WT_idx011330 val +nadh Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MEKFVLSLDEGTTSARAIIFDRESNIHGIGQYEFPQHYPRPGWVEHNPEEIWDAQLRAIKDAIQSARIEPNQIAAIGVTNQRETTLVWDKDGKPLYNAIVWQCRRTAEMVEEIKREYGTMIKEKTGLVPDAYFSASKLKWLLDNVPGLREKAEKGEVMFGTVDTFLIYRLTGEHVTDYSNASRTMLFNIKKLDWDDELLELFDIPESVLPEVRESSEVYGYTKKELLGAEIPVSGDAGDQQAALFGQAAFEAGMVKATYGTGSFILVNTDKMVLYSDNLLTTIAWGLNGRVSYALEGSIFVTGAAVQWLRDGIKIIKHASETEELATKLESNEGVYFVPAFVGLGAPYWDQFARGIIIGITRGTGREHLARATLEAIAYLTRDVVDEMEKLVQIKELRVDGGATANDFLMQFQADILNRKVIRPVVKETTALGAAYLAGLAVDYWADTREIAELWKAERIFEPKMDEKTRERLYKGWKEAVKRAMGWAKVVDSAKSN val_WT_idx009711 val +nadph N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2 MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPGRKNIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNSHSYCFEQLERR val_MD_idx000870 val +n(omega)-(l-arginino)succinate O=C([O-])[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CO MTRKMPTLVRPTHNGERYEITNPTAMPKAAGFLWNQKMMIQITCRGFATAQFMQPEPAKYAYAPNIEAKTFMQPEPNYYAHHPGRFVYIKDEETGRLFSAPYEPVRAPHDRFVFSAGKTDVFWVIESMGIRVEMTMGLPTHHVAELWTIKVKNLSSRPRKLSVTPYFPIGYMSWMNQSAEWNHNLNGIVASCVTPYQKAADYFKNKYLKDKTYFLCDVPPDSWEASQQAFEGEGGLHNPSALQERNLSGSDARYETPTAAVQYKIALGTGEQQEYRFLFGPAHDEAEIGAMRSKYLSKEGFEQTAADYAAYMARGRGCLHVETPDKDLDNFINNWLPRQVYYHGDVNRLTTDPQTRNYLQDNMGMNYIKPEVSRRAFLTAIAQQEATGAMPDGILLVEGAELKYINQVPHTDHCVWLPVTLEAYLNETGDYSLLKEKVPSANGDKLTVFERFCRAMDWLLKSRDHRGLSYIAQGDWCDPMNMVGYKGKGVSGWLTLATAFSLNIWAKVCDHEGETDLAKRFREGADACNAAANEHLWDGEWFARGITDDNVVFGIKEDKEGRIWLNPQSWSILSGAASPEQIDKMLPQIDSHLNTPYGIQMFGPPYTKMREDVGRVTQKAIGSAENAAVYNHAGIFFIHSLYELGAQQDRAFTLLRQMLPGPTDTDYIQRGQLPIYIPNYYRGAWKECPRTAGRSSQLFNTGTVSWVYRCIIEGLCGLRGDGEGLLIRPQLPSSWNSMKVTREFRGATFNVDIRRGNVKEVTVRNGDKVLPAPHVKDIEPGQTYNLTVTIP val_WT_idx008779 val +nad+ O=CCCC(=O)O MGIATVNPATGETVKIFEPITVDEIEVKLALAETTFRQYRKISLEQRSQWLKAAADILERDQQKLGEIMTLEMGKPIKGAIAEAKKCALVCRYYADNAAEFLKDVEAQTDASRSFIRYQPLGVILAVMPWNFPLWQVFRFAAPALMAGNVGILKHAENVPQCALAVEAILAEAGFPAGCFQTFLIGASEVESIINDPRVKAATLTGSEPAGASLASAAGKQIKKTVLELGGSDPFIVLESADIEAAATTAVTARMLNNGQSCIAAKRFILAESIADEFQALLLEKFKALKVGDPMEEDTDIGPLANASMLLELNQQVQETVTKGGTILLGGHIISDRPGYFYPPTILTDIPVDSPGYYDEFFGPVALLFRVKDIDQAIELANDTIFGLGASAWTNDSAEQDRLIEDIEAGCVFINGMVKSDPRLPFGGIKRSGYGRELSIEGMQEFLNVKTVWIK val_MD_idx003989 val +nadh C=Cc1c2[nH]c(c1C)Cc1[nH]c(c(CCC(=O)O)c1C)Cc1[nH]c(c(C)c1CCC(=O)O)Cc1[nH]c(c(C)c1C=C)C2 MGRTVVVLGGGISGLAASYHLSRAPCPPKVVLVESSERLGGWIRSVRGPNGAIFELGPRGIRPAGALGARTLLLVSELGLDSEVLPVRGDHPAAQNRFLYVGGALHALPTGLRGLLRPSPPFSKPLFWAGLRELTKPRGKEPDETVHSFAQRRLGPEVASLAMDSLCRAVFAGNSRELSIRSCFPSLFQAEQTHRSILLGLLLGAGRTPQPDSALIRQALAERWSQWSLRGGLEMLPQALETHLTSRGVSVLRGQPVCGLSLQAEGRWKVSLRDSSLEADHVISAIPASVLSELLPAEAAPLARALSAITAVSVAVVNLQYQGAHLPVQGFGHLVPSSEDPGVLGIVYDSVAFPEQDGSPPGLRVTVMLGGSWLQTLEASGCVLSQELFQQRAQEAAATQLGLKEMPSHCLVHLHKNCIPQYTLGHWQKLESARQFLTAHRLPLTLAGASYEGVAVNDCIESGRQAAVSVLGTEPNS val_MD_idx004284 val +isocitrate O=C(O)C(=O)CC1(C(=O)O)C=CC(O)C=C1 MTSENPLLALREKISALDEKLLALLAERRELAVEVGKAKLLSHRPVRDIDRERDLLERLITLGKAHHLDAHYITRLFQLIIEDSVLTQQALLQQHLNKINPHSARIAFLGPKGSYSHLAARQYAARHFEQFIESGCAKFADIFNQVETGQADYAVVPIENTSSGAINDVYDLLQHTSLSIVGEMTLTIDHCLLVSGTTDLSTINTVYSHPQPFQQCSKFLNRYPHWKIEYTESTSAAMEKVAQAKSPHVAALGSEAGGTLYGLQVLERIEANQRQNFSRFVVLARKAINVSDQVPAKTTLLMATGQQAGALVEALLVLRNHNLIMTRLESRPIHGNPWEEMFYLDIQANLESAEMQKALKELGEITRSMKVLGCYPSENVVPVDPT val_MD_idx002170 val +kanamycin b CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O MVSAVLRTILVTGGAGYIGSHTVLQLLLQGFRVVVVDSLDNASEEAIRRVRQLANNTNLLEFRKVDLRDKAALEDIFSSQRFEAVIHFAGLKAVGESVEKPLLYYDNNLIGTITLLQVMAAHGCKKLVFSSSATVYGWPKEVPCTEEFPLSATNPYGRTKLVIEDICRDLQRSDPDWKIILLRYFNPVGAHPSGYIGEDPLGVPNNLMPYVQQVAVGRRPALTVYGTDYNTKDGTGVRDYIHVVDLADGHIAALRKLYEDSDRIGCEVYNLGTGKGTSVLEMVAAFEKACGKKIPLVYAGRRAGDAETVYAATAKAEKELKWKAKFGVEEMCRDLWNWASKNPYGYGSSDNGH val_WT_idx013492 val +6-phospho-d-gluconate O=C(CO)[C@@H](O)[C@@H](O)COP(=O)(O)O MLEDLKRQVLEANLALPKHNLVTLTWGNVSAVDRERGVFVIKPSGVDYSVMTADDMVVVSIETGEVVEGTKKPSSDTPTHRLLYQAFPSIGGIVHTHSRHATIWAQAGQSIPATGTTHADYFYGTIPCTRKMTDAEINGEYEWETGNVIVETFEKQGIDAAQMPGVLVHSHGPFAWGKNAEDAVHNAIVLEEVAYMGIFCRQLAPQLPDMQQTLLDKHYLRKHGAKAYFGQ val_MD_idx002277 val +oxalate C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MIHCKVQQWSPQYLRLPATGYEELTLTLNTSMLARMPEEEDQLFLVVGDSPSSTYVDWGEDCNSTRYPSYDHCTHKILYLGASAGTTRSKRLSATIGIRLSKGTGSNNVLGTPMYLLYNEMKTRIIESSK val_WT_idx008108 val +atp Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O MAEAASCARKGTKYAEGTQPFTVLIEGNIGSGKTTYLNHFEKYKNDICLLTEPVEKWRNVNGVNLLELMYKDPKKWAMPFQSYATLTMLQSHTAPTNKKLKIMERSIFSARYCFVENMRRNGSLEQGMYNTLEEWYKFIEESIHVQADLIIYLRTSPEVAYERIRQRARSEESCVPLKYLQELHELHEDWLIHQRRPQSCKVLVLDADLNLENIGTEYQRSESSIFDAISSNQQPSPVLVSPSKRQRVAR val_MD_idx005950 val +hydroxyatrazine N[C@@H](CCC(O)=N[C@@H](CSSC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(=O)O)C(=O)O)C(=O)O MTTEQPHVVIVGAYGSAGVAAAEELVDEDVTLTLIDDGEPGGGLCILRGCMPSKEVLSAGAHRYQARHDDRLTGAVPDVDLDAVVDTKDDHVLGFAEHRRAAVHDMAEREHVTFHHDTARFVDDRTLVVDGERIEADYVVLGTGSALNVPDLPGIADTDWMGSRDVLDATEFPDSGVVMGFGYVGVELVPYLSEAADMDLTVIEHDDRPLDSFHPVFGEEILAQYREEFDVDIRTEVREEAVEETDDGGVRVRLDDGTTAEGEQLFLFTGRTPSYPAGIEETRLTPDPEWVDPATMQARDDDHVFVVGDAMGERMLLHNAKEEGYAAGRNALAVERGGDLETYDPFSHQVMFSGLGVFPFASLGLTAEAARAAGHDVVTSQRDASSDGVFKTKDAARGAARLVVDADDGTVLGYHGLHYHADVMAKTMQVVLAAGMDVREIPDRAYHPTTPEVLDGLFGDAAAEL val_WT_idx007931 val +d-galactose CC[C@H]1C2=NC(=CC3=NC(=C(C)C3=C(C)O)C=C3[N-]C(=C4C5=NC(=C2)C(C)=C5C(=O)[C@@H]4C(=O)OC)[C@@H](CCC(=O)OC/C=C(\C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)[C@@H]3C)[C@@H]1C.[Mg+2] MKTLPKLTFSLGLISLTLSSILIDSPVYGQSFSRYSVNSFMTTIESDETDIYYPQSSLEPLPMVVFLTGALVEKEEYTQFAQDLASYGFIVAISNHRQVIPAFNFDGQLPELSQITNTLNYFQQEHENSASPLFGKINLELLGAVGHSHGGGAVLQSTEGQCNFPFCTGTFQLPSELKAVIGYGMNRFNFFTNQFEVTNNQGIPVGFIQGSLDGIATPDEAINTFNLVQSPPKALITIDGANHYSITDSNNPLGANPDPQEATLNQLEANQLIAQWTAIFLLAHLENNSTAYNLIYRDTNTDSRVSIISQSVPEPTTTKGFILITILGLLGLIRVHLKSSVS val_WT_idx010374 val +sinapyl aldehyde O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV val_WT_idx009860 val +propionylthiocholine CCCC(=O)Oc1ccc([N+](=O)[O-])cc1 MHLMNMVDPDFNSLIELSKSAGDMTKIEPAMLRNFLDESSLSSRGAPVEIKEIKDYKIKLDGRTLNARMYDDNNAKSAILYYHGGGFLFGNIETYDNYCRFLAKESGVKIISIEYRLAPEHKFPDAFNDAYDSFHYIAKKKKDFGIEGRIGVAGDSAGANLAAALCLKCRDGKTEMPAVQVLFYPSLAPDNFSRSFIEYSDNYVLTGKMIRYFGNMYSKNMQDLINPYFSPLVADDFSNLPPAIMVTAEYDPLRDQGETYVKKLREAGVRAVGIRGIGMIHGFATDFEVSDGARNIVKMVARIIPDYL val_MD_idx006563 val +cellobiose OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O MAARRANCALVLVLALALLAARDAGAAAVPKPNWLGGLSRAAFPKRFVFGTATSAYQVEGMAASGGRGPSIWDAFAHTPGNVAGNQNGDVATDQYHRYKEDVNLMKSLNFDAYRFSISWSRIFPDGEGRVNQEGVAYYNNLINYLLQKGITPYVNLYHYDLPLALEKKYGGWLNAKMADLFTEYADFCFKTFGNRVKHWFTFNEPRIVALLGYDQGTNPPKRCTKCAAGGNSATEPYIVAHNFLLSHAAAVARYRTKYQAAQQGKVGIVLDFNWYEALSNSTEDQAAAQRARDFHIGWYLDPLINGHYPQIMQDLVKDRLPKFTPEQARLVKGSADYIGINQYTASYMKGQQLMQQTPTSYSADWQVTYVFAKNGKPIGPQANSNWLYIVPWGMYGCVNYIKQKYGNPTVVITENGMDQPANLSRDQYLRDTTRVHFYRSYRTQLKKAIDEGANVAGYFAWSLLDNFEWLSGYTSKFGIVYVDFNTLERHPKASAYWFRDMLKH val_MD_idx006913 val +inosine CN1[C@@H]2CC[C@H]1CC(=O)C2 MAGRWNLEGCTALVTGGSRGIGYGIVEELASLGASVYTCSRNQKELNGCLTQWRSKGFNVEASVCDLSSRSEREEFMKTVSNHFDGKLNILVNNAGIVIYKEAKDYTMEDYSLIMSINFEAAYHLSVLAHPLLKASERGNVVFISSISGASALPYEAVYGATKGAMDQLTRCLAFEWAKDSIRVNGVAPGVIATSLVEMTIQDPEQKENLDKLIDRCALRRMGEPKELAAVVAFLCFPAASYVTGQIIYVDGGFMANGGF val_WT_idx005231 val +lactose O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 MNVKKFPEGFLWGVATASYQIEGSPLADGAGMSIWHTFSHTPGNVKNGDTGDVACDHYNRWKEDIEIIEKLGVKAYRFSISWPRILPEGTGRVNQKGLDFYNRIIDTLLEKGITPFVTIYHWDLPFALQLKGGWANREIADWFAEYSRVLFENFGDRVKNWITLNEPWVVAIVGHLYGVHAPGMRDIYVAFRAVHNLLRAHAKAVKVFRETVKDGKIGIVFNNGYFEPASEKEEDIRAARFMHQFNNYPLFLNPIYRGDYPELVLEFAREYLPENYKDDMSEIQEKIDFVGLNYYSGHLVKFDPDAPAKVSFVERDLPKTAMGWEIVPEGIYWILKKVKEEYNPPEVYITENGAAFDDVVSEDGRVHDQNRIDYLKAHIGQAWKAIQEGVPLKGYFVWSLLDNFEWAEGYSKRFGIVYVDYSTQKRIIKDSGYWYSNVVKSNSLED val_WT_idx011149 val +imipenem N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MEILPIPAESFKVGFIGAGKMAESIARGVVASGVLPPNRICTAVHSNLNRRDVFESFGVNVFSTSEEVVKESDVVIFSVKPQVVKKAVTELKSKLSKNKILVSVAAGIKLNDLQEWSGQDRFIRVMPNTPAAVGEAASVMSLGTGATEEDGAIVAMLFGAVGKILKADEKMFDAVTGLSGSGPAYIFLAIEALADGGVAAGLPRELALSLASQTVSSWSCNDG val_WT_idx007721 val +nadph Cn1cnc2c(O)nc(O)nc21 MPAITVKPLTPPAGSAIDFGAVITDVDLEHLTDGDFSTIRSALYTHLVVVLKNQHQLTPKAQYELTRRFDPSATQYGHGKTLDAKRSILHPDLKTIPHQPQVQVIGHGFIDSYEGLENITLKHPHHRTFHRDPIPQEADYDSTRFYRWHIDAALYGLNPPIVTTLLAVKVPGGRRQTVRYDDGSGETMDVPLGTTAFASGERMFELLSEEDKEFALSSRVEYAPHPYIWMSPARSLPTGLGLHSDDLELPLSELPPIDESAIQILPMVWKNPATGKPALQIHPSAVRKIHCGDGTVIDDLKKVREIAYKLQRPAISPQYVYAHDWEEGDLVLFHNRGVLHSVVGAFGEGEVRLFRQCNLAAGEGVVPYRE val_MD_idx003641 val +acetyl-coa CC(=O)C(=O)[O-] MGISRFLRSNLRTQLVSSTKYAAVSRSPQEHLFMVPFLARSYSTGSSVQKEEPTTVEKGLGFKGHDMLAPFTPGWQSTDLHPLIIEKSEGSYAYDSNGKKYLDALAGLWCTALGGNEPRLVAAATKQLNTLPFYHSFWNRTTRPSLDLAKELLETFTATKMAKAFFTNSGSEANDTQVKLVWYYNNALGRPDKKKFIARHKSYHGSTLIAASLSGLPALHQKFDLPAPFVLHTDCPHYWRHHLPGETEEEFSTRLANNLENLILKEGPETIAAFIAEPVMGAGGVITPPATYFEKVQAVVKKYDILFIADEVICAFGRLGYMYGCDKYNIKPDLVSVAKALSSAYMPIGAVLVSPEVSDVIHSQSSKLGSFSHGFTYSGHPVACAVAIETLKIYKERNIVEQVRSIAPRFQDGVKAFSDSPIIGEIRGTGLILGTEFTDNKSPNDPFPAEWGVGAYFGAQCEKHGMLIRVAGDNIMMSPPFIMTPSEVDELISLYGKALKDTEEYVKELKSKQK val_WT_idx009345 val +salicylaldehyde CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)O MNVILNRRTFLLASAVVSASYSLGTLAGANRDDASFQDRLAKLEQQLNGRLGVCAIDTANGAQLGYRANERFAMNSTFKVMLASAFLARSQDEPGLLEERLTYTRADLVTYSPVTEKHVSTGMTVAELCAAGIQYSDNTAANVLMKKLGGPEAVTAFARSIGDTHFRLDRWETELNSAIPGDPRDTSTPQAMAMSLQRLALGDMLAADKQHQLQAWLKGNTTGGKRIRAGVPAGWQVGDKTGTGDYGSANDVAILWPPRRAPVVLALYSALENQQAEARNDVLADAARIVAEWVTG val_WT_idx012173 val +5'-amino-5'-deoxythymidine [NH4+] MEKVLIGLKRLLTNLYIFLFFIFIFNFKALKLQKQQQQKRMTGLKEKRIACRLTYIWLSGRDSHHDIRSKDRTAYLTTEEVAKHPKELLADGIFPVWNFDGSSTKQVCGADTEILLNPVNAYHCCLPRLSTTVPWILVLAECCLPNGEPTNDNSRAVARRIFERAPEEHPWFGMEQEFFLIKDGHPYGWPPRGFPAPQGPYYCSTGCLCVHGRRYVDLHYEVCLQMGLNISGTNAEVAPGQWEFQVGPCEGIEMGDQLTVARWVLLRILEDDGLDADYRAKPIRGEWNGSGLHTNFSTASTRNENGLSVIYEYVERLKKTISKDIVLYGAENNERLTGKYETSKPNEVTAGVGTRGTSIRIPNAVAAERKGYMEDRRPAGDADPYLVSARLFASCVCIESPELDLISSFHERSWMKFGDLS val_WT_idx014065 val +atp O=C[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MRLCGFEAGLQHPFFLMAGPCAIESESLALRTAEDLRDICARLGIPFIYKSSYDKAARSSGQSFRGPGMDEGLRILEKVRREVGVPVVTDVHEKEDVSAVAEVVDVLQTPAFLCRQTDFIQAVAAAGKPVNIKKGQFLAPWDMLHVASKAKATGNEQIMVCERGASFGYNNLVSDMRSLAVMRQTGCPVVFDATHSVQLPGGQGDRSGGQREFIPVLARAAVAAGVSGLFMETHPNPADALSDGPNAWPLGRMEDLLRILQHIDHVVKNQDFPENYPEELV val_MD_idx005763 val +co2+ [Fe+3].c1cc[cH-]c1.c1cc[cH-]c1 MRIYVCVKQVPDTSGKVAVNPDGTLNRASMAAIINPDDMSAIEQALKLKDETGCQVTALTMGPPPAEGMLREIIAMGADDGVLISAREFGGSDTFATSQIISAAIHKLGLSNEDMIFCGRQAIDGDTAQVGPQIAEKLSIPQVTYGAGIKKSGDLVLVKRMLEDGYMMIEVETPCLITCIQDKAVKPRYMTLNGIMECYSKPLLVLDYEALKDEPLIELDTIGLKGSPTNIFKSFTPPQKGVGVMLQGTDKEKVEDLVDKLMQKHVI val_WT_idx001655 val +(s)-4-hydroxymandelate O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO MKKKTLSLFVGLMLLIGLLFSGSLPYNPNAAEASSSASVKGDVIYQIIIDRFYDGDTTNNNPAKSYGLYDPTKSKWKMYWGGDLEGVRQKLPYLKQLGVTTIWLSPVLDNLDTLAGTDNTGYHGYWTRDFKQIEEHFGNWTTFDTLVNDAHQNGIKVIVDFVPNHSTPFKANDSTFAEGGALYNNGTYMGNYFDDATKGYFHHNGDISNWDDRYEAQWKNFTDPAGFSLADLSQENGTIAQYLTDAAVQLVAHGADGLRIDAVKHFNSGFSKSLADKLYQKKDIFLVGEWYGDDPGTANHLEKVRYANNSGVNVLDFDLNTVIRNVFGTFTQTMYDLNNMVNQTGNEYKYKENLITFIDNHDMSRFLSVNSNKANLHQALAFILTSRGTPSIYYGTEQYMAGGNDPYNRGMMPAFDTTTTAFKEVSTLAGLRRNNAAIQYGTTTQRWINNDVYIYERKFFNDVVLVAINRNTQSSYSISGLQTALPNGSYADYLSGLLGGNGISVSNGSVASFTLAPGAVSVWQYSTSASAPQIGSVAPNMGIPGNVVTIDGKGFGTTQGTVTFGGVTATVKSWTSNRIEVYVPNMAAGLTDVKVTAGGVSSNLYSYNILSGTQTSVVFTVKSAPPTNLGDKIYLTGNIPELGNWSTDTSGAVNNAQGPLLAPNYPDWFYVFSVPAGKTIQFKFFIKRADGTIQWENGSNHVATTPTGATGNITVTWQN val_WT_idx011011 val +1-o-4-hydroxybenzoyl-beta-d-glucose O=C(O)CCC(=O)C(=O)O MSVSEANGTETIKPPMNGNPYGPNPSDFLSRVNNFSIIESTLREGEQFANAFFDTEKKIQIAKALDNFGVDYIELTSPVASEQSRQDCEAICKLGLKCKILTAIRCHMDDARVAVETGVDGVDVVIGTSQYLRKYSHGKDMTYIIDSATEVINFVKSKGIEVRFSSEDSFRSDLVDLLSLYKAVDKIGVNRVGIADTVGCATPRQVYDLIRTLRGVVSCDIECHFHNDTGMAIANAYCALEAGATHIDTSILGIGERNGITPLGALLARMYVTDREYITHKYKLNQLRELENLVADAVEVQIPFNNYITGMCAFTHKAGIHAKAILANPSTYEILKPEDFGMSRYVHVGSRLTGWNAIKSRAEQLNLHLTDAQAKELTVRIKKLADVRTLAMDDVDRVLREYHADLSDADRITKEASA val_MD_idx005192 val +l-dopa COc1cc(C=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)O)ccc1O MSTYEGRWKTVKVEIEDGIAFVILNRPEKRNAMSPTLNREMIDVLETLEQDPAAGVLVLTGAGEAWTAGMDLKEYFREVDAGPEILQEKIRREASQWQWKLLRMYAKPTIAMVNGWCFGGGFSPLVACDLAICADEATFGLSEINWGIPPGNLVSKAMADTVGHRQSLYYIMTGKTFGGQKAAEMGLVNESVPLAQLREVTIELARNLLEKNPVVLRAAKHGFKRCRELTWEQNEDYLFAKLDQSRLLDTEGGREQGMKQFLDDKSIKPGLQAYKR val_MD_idx008115 val +ethanol O=C(CO)[C@H](O)[C@@H](O)CO MELFLAGRRVLVTGAGKGIGRGTVQALHATGARVVAVSRTQADLDSLVRECPGIEPVCVDLGDWEATERALGSVGPVDLLVNNAAVALLQPFLEVTKEAFDRSFEVNLRAVIQVSQIVARGLIARGVPGAIVNVSSQCSQRAVTNHSVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTSMGQATWSDPHKAKTMLNRIPLGKFAEVEHVVNAILFLLSDRSGMTTGSTLPVEGGFWAC val_WT_idx000240 val +co2 O=C[C@H](O)[C@H](O)COP(=O)(O)O MSSRKELANAIRALSMDAVQKAKSGHPGAPMGMADIAEVLWRDFLNHNPTNPSWADRDRFVLSNGHGSMLIYSLLHLTGYDLPMSELQNFRQLHSKTPGHPEVGYTAGVETTTGPLGQGIANAVGMAIAEKTLAAQFNRPGHDIVDHFTYVFMGDGCMMEGISHEVCSLAGTLKLGKLIAFYDDNGISIDGHVEGWFTDDTAKRFEAYGWHVIRGIDGHDADAIKRATEEARAVTDKPSLLMCKTIIGFGSPNKQGTHDSHGAPLGDAEIALTREQLGWKYAPFEIPSEIYAQWDAKEAGQAKESAWNEKFAAYEKAFPQEAAEFTRRMKGDMPADFDAKANEFIAKLQANPSKIASRKASQNTIEAFGPLLPEFLGGSADLAPSNLTLWSGSKAINEDAAGNYIHYGVREFGMTAIANGIALHGGFLPYTSTFLMFVEYARNAVRMAALMKQRQVMVYTHDSIGLGEDGPTHQPVEQVASLRVTPNMSTWRPCDQVESAVAWKYGVERQDGPTALILSRQNLAQQERTEEQLANIARGGYVLKDCAGQPQIIFIATGSEVELAVAAYEKLTAEGVKARVVSMPSTDAFDKQDAAYRESVLPKAVSARVAIEAGIADYWFKYVGLNGAIVGMTTFGESAPAELLFEEFGFTVDNVIAKAKALL val_WT_idx008169 val +ceftazidime O=C(O)c1cc(O)nc(=O)n1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O MSKATYKERAATHPSPVAAKLFNIMHEKQTNLCASLAVRTTKELLELVEALGPKICLLKTHVDILTDFSMEGTVKPLKALSAKYNFLLFEDRKFADIGNTVKLQYSAGVYRIAEWADITNAHGVVGPGIVSGLKQAAEEVTKEPRGLLMLAELSCKGSLATGEYTKGTVDIAKSDKDFVIGFIAQRDMGGRDEGYDWLIMTPGVGLDDKGDALGQQYRTVDDVVSTGSDIIIVGRGLFAKGRDAKVEGERYRKAGWEAYLRRCGQQN val_MD_idx007823 val +d-fructose 1-phosphate CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MAGSTEFVVRSLERVMVAPSQPSPKAFLQLSTLDNLPGVRENIFNTLLVYNASDRVSADPAKVIRQALSKVLVYYSPFAGRLRKKENGDLEVECTGEGALFVEAMADTDLSVLGDLDDYSPSHEQLLFCLPPDTDIEDIHPLVVQVTRFTCGGFVVGMSFCHGICDGLGAGQFLIAMGEMARGEIKPSSEPIWKRELLKPEDPLYRFQYYHFRLIRPPSTFGKIVQGSLVITSETINCIKQCLREESKEFCSAFEVVSALAWIARTRALQIPHSENVKLIFAMDMRKLFNPPLSKGYYGNFVGTVCAMDNVKDLLSGSLLRVVRIIKKAKVSLNEHFTSTIVTPRSGSDESVNYENIVGFGDRRRLGFDEVDFGWGHADNVSLMQHGLKDVSVVQSYFLFIRPPKNNPDGIKILSFMPPSIVKSFKFEMETMTNKYVTKP val_WT_idx008235 val +reduced glutathione C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C MDPKHQRVTLNDGHSIPVLGFGTYAPDEVPKSEAGEAAKIAIDVGFRHIDTAHAYQNEEEVGLAIRSKIADGTVKREDVFCTTKLWCTFFRPELVRKGLEQSLRKLQLDYVDLYLMHYPIAMKPGEEMFPTDEHGKTISDTVDICATWEAMEKCKDAGLAKSIGVSNFNHKQLEKILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSKDIVLVAYSALGSSRDPKWVDQSSPVLLEDPVIGALAKKHKQSPALIALRYQLQRGVVVLAKSFIEREIKENIKVFGFQLSSEDMKALDGLNQNLRYCPAHFYIGHPHYPFSDEY val_WT_idx005328 val +2-amino-2-methylpropanoate N[C@@H](CCl)C(=O)O MNYPAEPFRIKSVETVSMIPRDERLKKMQEAGYNTFLLNSKDIYIDLLTDSGTNAMSDKQWAGMMMGDEAYAGSENFYHLERTVQELFGFKHIVPTHQGRGAENLLSQLAIKPGQYVAGNMYFTTTRYHQEKNGAVFVDIVRDEAHDAGLNIAFKGDIDLKKLQKLIDEKGAENIAYICLAVTVNLAGGQPVSMANMRAVRELTEAHGIKVFYNATRCVENAYFIKEQEQGFENKSIAEIVHEMFSYADGCTMSGKKDCLVNIGGFLCMNDDEMFSSAKELVVVYEGMPSYGGLAGRDMEAMAIGLREAMQYEYIEHRVKQVRYLGDKLKAAGVPIVEPVGGHAVFLDARRFCEHLTQDEFPAQSLAASIYVETGVRSMERGIISAGRNNVTGEHHRPKLETVRLTIPRRVYTYAHMDVVADGIIKLYQHKEDIRGLKFIYEPKQLRFFTARFDYI val_MD_idx008193 val +2-chlorobenzaldehyde CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C MAVLSRMRLRWALLDTRVMGHGLCPQGARAKAAIPAALRDHESTEGPGTGQDRPRLRSLAELPGPGTLRFLFQLFLRGYVLHLHELQALNKAKYGPMWTTTFGTRTNVNLASAPLLEQVMRQEGKYPIRDSMEQWKEHRDHKGLSYGIFITQGQQWYHLRHSLNQRMLKPAEAALYTDALNEVISDFIARLDQVRTESASGDQVPDVAHLLYHLALEAICYILFEKRVGCLEPSIPEDTATFIRSVGLMFKNSVYVTFLPKWSRPLLPFWKRYMNNWDNIFSFGEKMIHQKVQEIEAQLQAAGPDGVQVSGYLHFLLTKELLSPQETVGTFPELILAGVDTTSNTLTWALYHLSKNPEIQEALHKEVTGVVPFGKVPQNKDFAHMPLLKAVIKETLRLYPVVPTNSRIITEKETEINGFLFPKNTQFVLCHYVVSRDPSVFPEPESFQPHRWLRKREDDNSGIQHPFGSVPFGYGVRSCLGRRIAELEMQLLLSRLIQKYEVVLSPGMGEVKSVSRIVLVPSKKVSLRFLQRQ val_WT_idx001417 val +pyruvate CC([O-])=N[C@@H]1[C@@H](O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)[C@@H](OS(=O)(=O)O)[C@@H](CO)O[C@H]1O MKMLNKLAGYLLPIMVLLNVAPCLGQVVASNETLYQVVKEVKPGGLVQIADGTYKDVQLIVSNSGKSGLPITIKALNPGKVFFTGDAKVELRGEHLILEGIWFKDGNRAIQAWKSHGPGLVAIYGSYNRITACVFDCFDEANSAYITTSLTEDGKVPQHCRIDHCSFTDKITFDQVINLNNTARAIKDGSVGGPAMYHRVDHCFFSNPQKPGNAGGGIRIGYYRNDIGRCLVDSNLFMRQDSEAEIITSKSQENVYYGNTYLNCQGTMNFRAGDHQVAINNFYIGNDQRFGYGGMFVWGSRHVIACNYFELSETIKSRGNAALYLNPGAMASEHALAFDMLIANNAFINVNGYAIHFNPLDERRKEYCAANRLKFETPHQLMLKGNLFFKDKPYVYPFFKDDYFIAGKNSWTGNVALGVEKGIPVNISANRSAYKPVKIKDIQPIEGIALDLNALISKGITGKPLSWDEVRPYWLKEMPGTYALTARLSADRAAKFKAVIKRNKEH val_MD_idx008292 val +fe3+ CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MDTTVPTFSLAELQQGLHQDEFRRCLRDKGLFYLTDCGLTDTELKSAKDLVIDFFEHGSEAEKRAVTSPVPTMRRGFTGLESESTAQITNTGSYSDYSMCYSMGTADNLFPSGDFERIWTQYFDRQYTASRAVAREVLRATGTEPDGGVEAFLDCEPLLRFRYFPQVPEHRSAEEQPLRMAPHYDLSMVTLIQQTPCANGFVSLQAEVGGAFTDLPYRPDAVLVFCGAIATLVTGGQVKAPRHHVAAPRRDQIAGSSRTSSVFFLRPNADFTFSIPLARECGFDVSLDGETATFQDWIGGNYVNMRRTSKA val_MD_idx003820 val +zn2+ O=CCCC(=O)O MPIATINPATGETVKTFTAATDDEVDAAIARAHRRFADYRQTSFAQRARWANATADLLEAEADQAAAMMTLEMGKTLAAAKAEALKCAKGFRYYAENAEALLADEPADAAKVGASAAYGRYQPLGVILAVMPWNFPLWQAVRFAAPALMAGNVGLLKHASNVPQCALYLADVIARGGFPDGCFQTLLVSSGAVEAILRDPRVAAATLTGSEPAGQSVGAIAGNEIKPTVLELGGSDPFIVMPSADLDAAVSTAVTGRVQNNGQSCIAAKRFIVHADIYDDFVDKFVARMAALRVGDPTDPDTDVGPLATEQGRNEVAKQVEDAAAAGAVIRCGGKRLDRPGWFYPPTVITDISKDMALYTEEVFGPVASVFRAANIDEAVEIANATTFGLGSNAWTRDETEQRRFIDDIVAGQVFINGMTVSYPELPFGGVKRSGYGRELSAHGIREFCNIKTVWIA val_WT_idx007238 val +l-ornithine C[C@@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(O)nc(=N)[nH]c43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O MSIIRLQGGLGNQLFQFSFGYALSKINGTPLYFDISHYAENDDHGGYRLNNLQIPEEYLQYYTPKINNIYKLLVRGSRLYPDIFLFLGFCNEFHAYGYDFEYIAQKWKSKKYIGYWQSEHFFHKHILDLKEFFIPKNVSEQANLLAAKILESQSSLSIHIRRGDYIKNKTATLTHGVCSLEYYKKALNKIRDLAMIRDVFIFSDDIFWCKENIETLLSKKYNIYYSEDLSQEEDLWLMSLANHHIIANSSFSWWGAYLGSSASQIVIYPTPWYDITPKNTYIPIVNHWINVDKHSSC val_WT_idx008882 val +nad+ CCCC(=O)Oc1ccc([N+](=O)[O-])cc1 MTPELRAKLESLGRDLTPEMLGGTTQTFAAMATGSDPEVEVTRDLEYGEDPRHRLDLFRKADTRDAPVLVFVHGGGFVMGDKRSAETPFYDNIGVFAAQQGFVGVTITYRLAPAHQFPSGPEDLAAVVRWLKANVAQYGGDPDKIVLSGQSAGAAHVASYVAHKAHHATEGGGIAGAILMSGIYDTLTATPNEFHIAYYGDDPKGWGPASSMAGLINTEIPLMLTVSEFDPEDFQRQAAQFVGAWGMAHAAYPEMHYLAGHNHLSPAQSIGTEIKAIGRMVAGFVRRVTR val_WT_idx010524 val +penicillin g CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)Cc3cccs3)[C@H]2SC1 MSIQHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDKLGARVGYIELDPNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVKYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDSWEPELNEAIPNDERDTTMPAAMRTTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRCALPAGWLIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW val_WT_idx003795 val +amp CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccc(O)cc1 MHRTSNGSHATGGNLPDVASHYPVAYEQTLDGTVGFVIDEMTPERATASVEVTDTLRDRWGLVHGGAYCALAEMLATEATVAVVHEKGMMAVGQSNHTSFFRPVKEGHVRAEAVRIHAGSTTWFWDVSLRDDAGRLCAVSSMSIAVRPRRD val_MD_idx006745 val +nadp+ [Mn+2] MYEPKPEHRFTFGLWTVGNVGRDPFGDAVRERLDPVYVVHKLAELGAYGVNLHDEDLIPRGTPPQERDQIVRRFKKALDETGLKVPMVTANLFSDPAFKDGAFTSPDPWVRAYALRKSLETMDLGAELGAEIYVVWPGREGAEVEATGKARKVWDWVREALNLMAAYAEDQGYGYRFALEPKPNEPRGDIYFATVGSMLAFIHTLDRPERFGLNPEFAHETMAGLNFVHAVAQALDAGKLFHIDLNDQRMSRFDQDLRFGSENLKAAFFLVDLLESSGYQGPRHFDAHALRTEDEEGVWAFARGCMRTYLILKERAEAFREDPEVKELLAAYYQEDPAALALLGPYSREKAEALKRAELPLEAKRRRGYALGRLDQLAVEYLLGVRG val_MD_idx002303 val +h2o2 OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MYKDLEGKVVVITGSSTGLGKSMAIRFATEKAKVVVNYRSKEDEANSVLEEIKKVGGEAIAVKGDVTVESDVINLVQSAIKEFGKLDVMINNAGLENPVPSHEMSLSDWNKVIDTNLTGAFLGSREAIKYFVENDIKGTVINMSSVHEKIPWPLFVHYAASKGGMRLMTKTLALEYAPKGIRVNNIGPGAINTPINAEKFADPEQRADVESMIPMGYIGEPEEIAAVAAWLASSEASYVTGITLFADGGMTLYPSFQAGRG val_MD_idx003082 val +3-phospho-d-glycerate COc1cc(CN)ccc1O MTRTLPPGVSDERFDAALQRFRDVVGDKWVLSTADELEAFRDPYPVGAAEANLPSAVVSPESTEQVQDIVRIANEYGIPLSPVSTGKNNGYGGAAPRLSGSVIVKTGERMNRILEVNEKYGYALLEPGVTYFDLYEYLQSHDSGLMLDCPDLGWGSVVGNTLDRGVGYTPYGDHFMWQTGLEVVLPQGEVMRTGMGALPGSDAWQLFPYGFGPFPDGMFTQSNLGIVTKMGIALMQRPPASQSFLITFDKEEDLEQIVDIMLPLRINMAPLQNVPVLRNIFMDAAAVSKRTEWFDGDGPMPAEAIERMKKDLDLGFWNFYGTLYGPPPLIEMYYGMIKEAFGKIPGARFFTHEERDDRGGHVLQDRHKINNGIPSLDELQLLDWVPNGGHIGFSPVSAPDGREAMKQFEMVRNRANEYNKDYAAQFIIGLREMHHVCLFIYDTAIPEAREEILQMTKVLVREAAEAGYGEYRTHNALMDDVMATFNWGDGALLKFHEKIKDALDPNGIIAPGKSGIWSQRFRGQNL val_WT_idx006107 val +(r)-5-diphosphomevalonate CC(O)=N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(O)(C(=O)O)C[C@@H]1O MATNLRGVMAALLTPFDQQQALDKASLRRLVQFNIQQGIDGLYVGGSTGEAFVQSLSEREQVLEIVAEEAKGKIKLIAHVGCVSTAESQQLAASAKRYGFDAVSAVTPFYYPFSFEEHCDHYRAIIDSADGLPMVVYNIPALSGVKLTLDQINTLVTLPGVGALKQTSGDLYQMEQIRREHPDLVLYNGYDEIFASGLNAGADGGIGSTYNIMGWRYQGIVKALKEGDNQTAQKLQTECNKVIDLLIKTGVFRGLKTVLHYMDVVSVPLCRKPFGPVDEKYLPELKALAQQLMQERG val_MD_idx008148 val +p-nitrophenyl acetate C[C@@H]1Nc2[nH]c(=N)nc(O)c2N2CN(c3ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]4O[C@H](COP(=O)(O)O[C@@H](CCC(=O)O)C(=O)O)[C@@H](O)[C@H]4O)cc3)[C@H](C)[C@@H]12 MKLAILGAGCYRTHAASGITNFSRACEVAEMVGKPEIAMTHSTITMGAELKELAGVDEVVVADPVFDNQFTVIDDFAYEDVIEAHKEDPEKIMPQIREKVNEVAKELPKPPEGAIHFTHPEDLGFEITTDDREAVADADFIMTWFPKGDMQPDIINKFIDDIKPGAIVTHACTIPTTKFYKIFEQKHGDLVTKPETLNVTSYHPGAVPEMKGQVYIAEGYASEDAIETLFELGQKARGNAYRLPAELLGPVCDMCSALTAITYAGILSYRDSVTQVLGAPASFAQMMAKESLEQITALMEKVGIDKMEENLDPGALLGTADSMNFGASAEILPTVFEILEKRKK val_WT_idx006499 val +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) CC(C)[C@H](C(=O)O)[C@@H](O)C(=O)O MYRVAVIPGDGIGPEVIDGAVRVLKAVTGRVRFEYYEGGVDVFQECGSPIREEDLEEIRRSDAVLFGATTVPFDLPGYRSLILTLRKELGLYANLRIIPDLRTGREIVIVRENSEGLYFGIGAVVNGRAVDVRLITREGAERIARFAVEQAKARGSFITFVHKANVLTGDKFFRRIVREVAGEEGVEVRDAIIDSFTIKLVRNPWEHGVILSENLFGDILSDLATVHAGSIGIVPSGNYGDGIALFEPVHGSAPDIAGKGIANPIGAILSGAMLLDYLGLDGSLIRAAVRGYVVNGELTPDMGGRARTEDVVRGIIGEIEDLLSMDEVWRDEIRLSRLESDISRMAG val_MD_idx002860 val +s-inosyl-l-homocysteine O=[N+]([O-])c1ccc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)cc1 MLSNARIIAAGCIAAGSLVAAGPCDIYSSGGTPCVAAHSTTRALFSAYTGPLYQVKRGSDGATTAISPLSSGVANAAAQDAFCAGTTCLITIIYDQSGRGNHLREAPPGGFSGPESNGYDNLASAIGAPVTLNGQKAYGVFVSPGTGYRNNAASGTAKGDAAEGMYAVLDGTHYNGACCFDYGNAETNSRDTGNGHMEAIYFGDSTVWGTGSGKGPWIMADLGNGLFSGSSPGNNAGDPSISYRFVTAAIKGQPNQWAIRGGNAASGSLSTFYSGARPQVSGYNPMSKEGAIILGIGGDNSNGGQGTFYEGVMTSGYPSDATENSVQANIVAARYAVAPLTSGPALTVGSSISLRATTACCTTRYIAHSGSTVNTQVVSSSSATALKQQASWTVRAGLANNACFSFESQDTSGSYIRHSNFGLVLNANDGSKLFAEDATFCTQAGINGQGSSIRSWSYPTRYFRHYNNTLYIASNGGVHVFDATAAFNDDVSFVVSGGFA val_MD_idx007075 val +penicillin g C[C@@H](N)C(=O)O MRVLVLGSGVIGTASAYYLARAGFEVVVVDRQDGPALETSFANAGQVSPGYASPWAAPGIPLKAMKWLLEKHAPLAIKLTSDPSQYAWMLQMLRNCTAERYAVNKERMVRLSEYSRDCLDELRAETGIAYEGRTLGTTQLFRTQAQLDAAGKDIAVLERSGVPYEVLDRDGIARVEPALAKVADKLVGALRLPNDQTGDCQLFTTRLAEMAKGLGVEFRFGQNIERLDFAGDRINGVLVNGELLTADHYVLALGSYSPQLLKPLGIKAPVYPLKGYSLTVPITNPEMAPTSTILDETYKVAITRFDQRIRVGGMAEIAGFDLSLNPRRRETLEMITTDLYPEGGDISQATFWTGLRPATPDGTPIVGATRYRNLFLNTGHGTLGWTMACGSGRYLADLMAKKRPQISTEGLDISRYSNSPENAKNAHPAPAH val_WT_idx007697 val +xylitol O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO MLMKYAHHFHAYQPGDIVHVKDGDGSRPIEYEERRSPVAIRIRGEEVRGENWTRAMLYSYEHIADTLSRMEGVSIDIEPFTFLMLLRYRRRAFEDTVELLQRFDAVPTTPFHPIVPHLDEFEQRILARVSFDFYAPLIGKKPVIGYWLPEAVITRKTAEIVESSTDRRLVFLLDERQLLYDFPQAKHSCNRYSSSFVFGREWSLSDAFAFNTLDVPGLVERTLSYRDDHKENLGVPYLVFTASDLESLLGNPEQLDRFTAWMDGLKGRGVERVSAMEFVAKKLSGEFRRLDGECSFEMPVKDYSSWSDYFDLSLDGKTSDSRWLGYRRADGRVFAREARGKGISQLWKVAFTRLFEELNRTVRLGVLKGLAELNALSEEFLVRYARVFFRDYYDHFGLETSMDYVLEPANGDEKALRLGRIYYLMLLANHSCPRFWENLDTRVAFGNISTMAKALIELMRYFDGSELQGFFIEAYLKLLNFDKLYHLWNLSAMPPLEGWETSWRAWEEALKPEVPNSGYNVVTRAALYVGKRDLRGELRNLIGHYNLDWAVADTGHIPGEVHGDWENREWCEHRL val_WT_idx011010 val +pyruvate Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1OP(=O)(O)O MKIYLVGGAVRDALLGLPVKDRDWVVVGSTPQEMLDAGYQQVGRDFPVFLHPQTHEEYALARTERKSGSGYTGFTCYAAPDVTLEDDLKRRDLTINALAQDDNGEIIDPYNGLGDLQNRLLRHVSPAFGEDPLRVLRVARFAARYAHLGFRIADETLALMREMTHAGELEHLTPERVWKETESALTTRNPQVFFQVLRDCGALRVLFPEIDALFGVPAPAKWHPEIDTGIHTLMTLSMAAMLSPQVDVRFATLCHDLGKGLTPPELWPRHHGHGPAGVKLVEQLCQRLRVPNEIRDLARLVAEFHDLIHTFPMLNPKTIVKLFDSIDAWRKPQRVEQLALTSEADVRGRTGFESADYPQGRWLREAWEVAQSVPTKAVVEAGFKGVEIREELTRRRIAAVASWKEQRCPKPE val_WT_idx010876 val +succinyl-coa O=C(O)[C@@H]1CCCN1 MFADHVFHVVDTHTEGEPTRIVLSGVNVKGEDIIEKREYFKEHYDWIRTALLHEPRGHSDQFGAVLVPSDIADFGVIYMDTSGYLDMCGHATMGVATVLVELGIIEKKEPYTTVKLETPAGLVEAKAKVKGGVVKEVTVVDVPSFYVGEFVIEYPGRGKIKVDVAFGGNFYVIADARDLGLRVRREYIKELIPTALKLIKVANEQIKVQHPRKGVQNRINLAMLTDEPEREDSDGKNVVIWGEGSVDRSPCGTGSASRVATLYSKGILKEGDIFVHESILGTQFRIKIVGTTKIGEYTAIIPEITGSAYITKISQDIISKNDPLWKGFLLR val_WT_idx013422 val +d-ribulose 1,5-bisphosphate O=C(O)CCC(=O)c1ccccc1C(=O)O MIYPDEAMLYAPVEWHDCSEGFEDIRYEKSTDGIAKITINRPQVRNAFRPLTVKEMIQALADARYDDNIGVIILTGAGDKAFCSGGDQKVRGDYGGYKDDSGVHHLNVLDFQRQIRTCPKPVVAMVAGYSIGGGHVLHMMCDLTIAADNAIFGQTGPKVGSFDGGWGASYMARIVGQKKAREIWFLCRQYDAKQALDMGLVNTVVPLADLEKETVRWCREMLQNSPMALRCLKAALNADCDGQAGLQELAGNATMLFYMTEEGQEGANAFNQKRQPDFSKFKRNP val_MD_idx008163 val +4-androstene-3alpha,17beta-diol CCSC(=O)CC(C)=O MLRLSAPGQLDDDLCLLGDVQVPVFLLRLGEASWALVEGGISRDAELVWADLCRWVADPSQVHYWLITHKHYDHCGLLPYLCPRLPNVQVLASERTCQAWKSESAVRVVERLNRQLLRAEQRLPEACAWDALPVRAVADGEWLELGPRHRLQVIEAHGHSDDHVVFYDVRRRRLFCGDALGEFDEAEGVWRPLVFDDMEAYLESLERLQRLPTLLQLIPGHGGLLRGRLAADGAESAYTECLRLCRRLLWRQSMGESLDELSEELHRAWGGQSVDFLPGELHLGSMRRMLEILSRQALPLD val_WT_idx010716 val +butanoyl-coa CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)/C=C/c1ccc(O)cc1 MTKDLYELGDAPPLGTAPKQMYASLIRQERYGRPVDAFRTEVVDVPPVGPGQVLVKVMAAGVNYNNVWAALGEPLDVIAARQKQGATEDFHIGGSDLSGIVWAVGDGVRLKPGAEVVVLACRWDESAQDIRLGADPVTSSTQRVWGYEENYGSFAQFAVVDEYMCHPKPQRLSWAAASCYMATAATAYRQLFGWEPHTVRPGDPVLIWGGAGGLGSIAIQLVRHVGGIPVAVVSSEERGEFCMRLGAKGWIDRREFDHWGRLPDTTDEEAMKQWLDGARAFGRRFWEVLGERRAPRIVLEHSGADTIPTSIYMADNAGMVVICGGTTGYNGDVDLRFLWMRQKRLQGSHAASAREAREITRLIDQGAIDPCLSRTFGFEEIGLAHQLIHDNQHPSGNMAVLVNATE val_MD_idx004237 val +h2o2 O=C(O)C(=O)C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MSKAGASLATCYGPVSADVIAKAENIRLLILDVDGVLSDGLIYMGNNGEELKAFNVRDGYGIRCALTSDIEVAIITGRKAKLVEDRCATLGITHLYQGQSNKLIAFSDLLEKLAIAPENVAYVGDDLIDWPVMEKVGLSVAVADAHPLLIPRADYVTRIAGGRGAVREVCDLLLLAQGKLDEAKGQSI val_WT_idx003090 val +phenethylamine N[C@@H](Cc1cnc[nH]1)C(=O)O MMEPEEYRERGREMVDYICQYLSTVRERRVTPDVQPGYLRAQLPESAPEDPDSWDSIFGDIERIIMPGVVHWQSPHMHAYYPALTSWPSLLGDMLADAINCLGFTWASSPACTELEMNVMDWLAKMLGLPEHFLHHHPSSQGGGVLQSTVSESTLIALLAARKNKILEMKTSEPDADESCLNARLVAYASDQAHSSVEKAGLISLVKMKFLPVDDNFSLRGEALQKAIEEDKQRGLVPVFVCATLGTTGVCAFDCLSELGPICAREGLWLHIDAAYAGTAFLCPEFRGFLKGIEYADSFTFNPSKWMMVHFDCTGFWVKDKYKLQQTFSVNPIYLRHANSGVATDFMHWQIPLSRRFRSVKLWFVIRSFGVKNLQAHVRHGTEMAKYFESLVRNDPSFEIPAKRHLGLVVFRLKGPNCLTENVLKEIAKAGRLFLIPATIQDKLIIRFTVTSQFTTRDDILRDWNLIRDAATLILSQHCTSQPSPRVGNLISQIRGARAWACGTSLQSVSGAGDDPVQARKIIKQPQRVGAGPMKRENGLHLETLLDPVDDCFSEEAPDATKHKLSSFLFSYLSVQTKKKTVRSLSCNSVPVSAQKPLPTEASVKNGGSSRVRIFSRFPEDMMMLKKSAFKKLIKFYSVPSFPECSSQCGLQLPCCPLQAMV val_WT_idx012614 val +nad+ O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MTHIRFDYSKALSFFGEHELTYLRDAVKVAHHSLHEKTGVGNDFLGWLDLPVNYDKEEFARIQKAAAKIQADSDVLLVIGIGGSYLGARAAIEMLHHSFYNALPKEKRNTPQIIFVGNNISSTYMKEVMDLLEGKDFSINVISKSGTTTEPAIAFRIFRKLLEEKYGKEEARKRIYATTDRARGALKTLATAEGYETFIIPDDVGGKYSVLTAVGLLPIAVSGANIEEMMKGAAQAREDFSSSELEENAAYQYAAIRNILYNKGKTIELLINYEPALQYFAEWWKQLFGESEGKDQKGIFPASANFSTDLHSLGQYIQEGRRDLFETVLKVEKPRHDLVIEAEENDLDGLNYLAGKTVDFVNTKAFEGTLLAHTDGGVPNLVITLPELNEYTFGYLVYFFEKACAMSGYLLGVNPFDQPGVEAYKVNMFALLGKPGYEEKKAELEKRLK val_MD_idx002310 val +4-chlorobenzoyl-coa CCCCCCCC(O)CC(=O)O MPREIRLPESSVVVRPAPMESATYSQSSRLQAAGLSPAITLFEKAAQTVPLPDAPQPVVIADYGVATGHNSLKPMMAAINALRRRIREDRAIMVAHTDVPDNDFTALFRTLADDPDSYLHHDSASFASAVGRSFYTQILPSNTVSLGWSSWAIQWLSRIPAGAPELTDHVQVAYSKDERARAAYAHQAATDWQDFLAFRGRELCPGGRLVVLTMALDEHGHFGYRPMNDALVAALNDQVRDGLLRPEELRRMAIPVVARAEKDLRAPFAPRGWFEGLTIEQLDVFNAEDRFWAAFQSDGDAESFGAQWAGFARAALFPTLAAALDCGTGDPRATAFIEQLEASVADRLASQPEPMRIPLASLVLAKRA val_WT_idx008047 val +nad+ CC[C@H](C)O MDLTNKNVIFVAALGGIGLDTSRELVKRNLKNFVILDRVENPTALAELKAINPKVNITFHTYDVTVPVAESKKLLKKIFDQLKTVDILINGAGILDDHQIERTIAINFTGLVNTTTAILDFWDKRKGGPGGIIANICSVTGFNAIHQVPVYSASKAAVVSFTNSLAKLAPITGVTAYSINPGITRTPLVHTFNSWLDVEPRVAELLLSHPTQTSEQCGQNFVKAIEANKNGAIWKLDLGTLEAIEWTKHWDSHI val_WT_idx000118 val +n(omega)-(l-arginino)succinate OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@@H](O)[C@@H](O)[C@@H]1O MIHEKYTEMRNEQEALLSRKNTKTSFYNGIYDRYEHPVLTREHIPLHWRYDLNKETNPFFQERLGINAVFNAGAIKLNDRYCLVARVEGNDRKSFFAVAESDKGTEGFRFRQYPVCLPALTDDETNVYDMRLTQHEDGWIYGVFCVEKSAGTADLSEAVASAGIARTKDLTNWERLPDLVTLRSPQQRNVTLLPEFVDGKYAFYTRPMDGFIETGSGGGIGFGLADDITHAVIDEERMTSIRRYHTITESKNGAGATPIKTERGWLNIAHGVRNTAAGLRYVIYCFVTDLSEPWKVIAEPGGYLIAPFKDERVGDVSNVVFTNGAIVDDNGDVYIYYASSDTRLHVAVSSIDKLLDYAFNTPADALRTAECVKQRCDLIKRNIELL val_WT_idx008736 val +pentachlorophenol CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O MRSTLLAFALAVALPAAHTSAAEVPLPQLRAYTVDASWLQPMAPLQIADHTWQIGTEDLTALLVQTPDGAVLLDGGMPQMASHLLDNMKARGVTPRDLRLILLSHAHADHAGPVAELKRRTGAKVAANAESAVLLARGGSDDLHFGDGITYPPANADRIVMDGEVITVGGIVFTAHFMAGHTPGSTAWTWTDTRNGKPVRIAYADSLSAPGYQLQGNPRYPHLIEDYRRSFATVRALPCDVLLTPHPGASNWDYAAGARAGAKALTCKAYADAAEQKFDGQLAKETAGAR val_WT_idx003507 val +(r)-alpha-methylbenzylamine O=C=O MSPQTETKTGVGFKAGVKDYKLTYYTPEYETKDTDILAAFRVTPQPGVPPEEAGAAVAAESSTGTWTTVWTDGLTSLDRYKGRCYGIEPVAGEENQYIAYVAYPLDLFEEGSVTNMFTSIVGNVFGFKALRALRLEDLRIPVAYVKTFQGPPHGIQVERDKLNKYGRPLLGCTIKPKLGLSAKNYGRAVYECLRGGLDFTKDDENVNSQPFMRWRDRFLFCAEAIYKAQAETGEIKGHYLNATAGTCEEMMKRAIFARELGVPIVMHDYLTGGFTANTSLAHYCRDNGLLLHIHRAMHAVIDRQKNHGIHFRVLAKALRMSGGDHIHSGTVVGKLEGERDITLGFVDLLRDDFIEKDRSRGIYFTQDWVSLPGVLPVASGGIHVWHMPALTEIFGDDSVLQFGGGTLGHPWGNAPGAVANRVALEACVQARNEGRDLASEGNEIIREATKWSPELAAACEVWK val_WT_idx012640 val +amoxicillin O=C(O)CNCP(=O)(O)O MCKKYDVAIIGGGVIGSSVAHFLAERGHKVAIVEKQSIASEASKAAAGLLGVQAEWDAYDPLFELARESRAIFPQLAAVLREKTGVDIGYEEKGIYRIAQNEDEKERILHIMDWQQKTGEDSYFLTGDHVREKEPYLSESIIGAVYYPKDGHVIAPELTKAFAHSAAISGADIYEQTEVFDIRIENNKVTGVITSEGIVTCEKVVIAGGSWSTKLLSYFHRDWGTYPVKGEVVAVRSRKQLLKAPIFQERFYITPKRGGRYVIGATMKPHTFNKTVQPESITSILERAYTILPALKEAEWESTWAGLRPQSNHEAPYMGEHEEIKGLYTCTGHYRNGILLSPISGQYMADLIEGKQENHLLDSLLSRRV val_WT_idx007589 val +nadph N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21 MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCNTLYQFYVNDGKLSLQLYQRSADIFLGVPFDIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV val_MD_idx000958 val +ampicillin N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHSIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL val_WT_idx007418 val +methotrexate O=C(O)[C@@H]1CCCN1 MRTSQYLLSTLKETPADAEVISHQLMLRAGMIRKLASGLYTWLPTGVRVLKKVENIVREEMNNAGAIEVSMPVVQPADLWQESGRWEQYGPELLRFVDRGERPFVLGPTHEEVITDLIRNELSSYKQLPLNFYQIQTKFRDEVRPRFGVMRSREFLMKDAYSFHTSQESLQETYDAMYAAYSKIFSRMGLDFRAVQADTGSIGGSASHEFQVLAQSGEDDVVFSDTSDYAANIELAEAIAPKEPRAAATQEMTLVDTPNAKTIAELVEQFNLPIEKTVKTLLVKAVEGSSFPQVALLVRGDHELNEVKAEKLPQVASPLTFATEEEIRAVVKAGPGSLGPVNMPIPVVIDRTVAAMSDFAAGANIDGKHYFGINWDRDVATPEVADIRNVVAGDPSPDGQGRLLIKRGIEVGHIFQLGTKYSEALKASVQGEDGRNQILTMGCYGIGVTRVVAAAIEQNYDERGIVWPDAIAPFQVAILPMNMHKSFRVQELAEKLYSELRAQGIEVLLDDRKERPGVMFADMELIGIPHTIVLGDRNLDNDDIEYKYRRNGEKQLIKTGDIVEYLVKQIKG val_WT_idx004514 val +isocitrate N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2 MSAPTNLEQVLAAGGNTVEMLRNSQIGAYVYPVVAPEFSNWRTEQWAWRNSAVLFDQTHHMVDLYIRGKDALKLLSDTMINSPKGWEPNKAKQYVPVTPYGHVIGDGIIFYLAEEEFVYVGRAPAANWLMYHAQTGGYNVDIVHDDRSPSRPMGKPVQRISWRFQIQGPKAWDVIEKLHGGTLEKLKFFNMAEMNIAGMKIRTLRHGMAGAPGLEIWGPYETQEKARNAILEAGKEFGLIPVGSRAYPSNTLESGWIPSPLPAIYTGDKLKAYREWLPANSYEASGAIGGSFVSSNIEDYYVNPYEIGYGPFVKFDHDFIGRDALEAIDPATQRKKVTLAWNGDDMAKIYASLFDTEADAHYKFFDLPLANYANTNADAVLDAAGNVVGMSMFTGYSYNEKRALSLATIDHEIPVGTELTVLWGEENGGTRKTTVEPHKQMAVRAVVSPVPYSVTARETYEGGWRKAAVTA val_WT_idx002074 val +3'-phosphoadenylyl sulfate CCOO MSLINTKIKPFKNQAFKNGEFIEVTEKDTEGRWSVFFFYPADFTFVCPTELGDVADHYEELQKLGVDVYSVSTDTHFTHKAWHSSSETIAKIKYAMIGDPTGALTRNFDNMREDEGLADRATFVVDPQGIIQAIEVTAEGIGRDASDLLRKIKAAQYVAAHPGEVCPAKWKEGEATLAPSLDLVGKI val_WT_idx006457 val +nad+ CC(C)(C)OO METNFSFDSNLIVIIIITLFATRIIAKRFLSTPKMVSQETVAHVKDLIGQKEVFVAAKTYCPYCKATLSTLFQELNVPKSKALVLELDEMSNGSEIQDALEEISGQKTVPNVYINGKHIGGNSDLETLKKNGKLAEILKPVFQ val_WT_idx001211 val +mg2+ OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O MASRSFNVCIRSLIAGSLLTATALSAQAQSGYPIPTPHSGQAYDPFADFTAKWTRANARQIKAQSHVPVSPDQNSLPLNLTMPDIPADFPQTNPDVWVWDTWPLADVHGNQLSFQGWEVIFSLTADPHAGYVFDDRHVHARIGFFYRKAGIPANQRPIDGGWIYGGHLFPDGSSVKVFGNVPMTQNAEWSGGARFVGGPYADGPQHAYLKNNNVSLYYTATSFNRNAQGGNITPPIAIISRADGQIQADDKHVWFTGFDQHLPLLAPDGKYYQTGQQNEFFSFRDPYVFLDPAHPGKTFMVFEGNTAVQRGSRSCTEADLGYSPNDPNKEDLNAVMDSGAIYQMANVGLAVATNDELTQWKFLPPILSGNCVNDQTERPQIYLKDGKYYLFTISHRTTYAAGVDGPDGVYGFVGDGIRSDFIPLNGLSGLTLGNPTDLYQPAGAPYALNPNQNPRTFQSYSHYVMPGGLVESFIDAIGTRRGGALAPTVKININRTSTILDRTYGNAGLGGYGDIPANLPALGQGNGHGVTNGQ val_WT_idx008621 val +nadph O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1 MKLYYKVGACSLAPHIILSEAGLPYELEAVDLKAKKTADGGDYFAVNPRGAVPALEVKPGTVITQNAAILQYIGDHSDVAAFKPAYGSIERARLQEALGFCSDLHAAFSGLFAPNLSEEARAGVIANINRRLGQLEAMLSDKNAYWLGDDFTQPDAYASVIIGWGVGQKLDLSAYPKALKLRERVLARPNVQKAFKEEGLN val_WT_idx002376 val +d-ribose N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSNKIKVEKPLVILHGDEMAQIAFERLLEQFVTSRLDINLLEVDLSAEKRFTTNGQVVLDAIDALIEHGVGIKNAGMTVNRSQLDELLAKYPDVKESELDKLATKSPNGAIRKGIGGNITREDIEFQNLTSVRPDWIDRDIEVDTMDSGGLDFSYSELSNATGVAKVMFVGSSGDPVELHRRTLKKGDPWMLANNSLEEVEAWAHRFFQRALDEKRDIYLGLKDTVVPGYDGVMRAAIEAIYERDYKEKVAAAGLKYHYELIDAQAARIVSNPPERALWGVPDNVSGMKLYKLVQQLKHYGLPERKANVSISRMSAGGGDQYGSYNTPAPEDGIIKVVVDGVEKHARMVKANDPILFMSNDRDAIKDWVKQVFKDASINKKEVYFGLKREFVNYDEVYSSIILEIRKELAALDTPPPSFMIMRPSRQLSKMICDPPRWGLYPAQNLDGDIFSDISAALGGSLATASSVIKSKDGTLLYEAPHGTAHDLYLRYLETDGKEAHFNSSALIFAVANALEEMARREENEALADYAQRLKAALIDTVAQGTITGDLKGKTLDPESENVVDMYGFLDAIEANLNAS val_WT_idx005757 val +cyanuric acid CC(O)=Nc1ccnc(O)n1 MQPNDITFFQRFQDDILAGRKTITIRDESESHFKTGDVLRVGRFEDDGYFCTIEVTATSTVTLDTLTEKHAEQANMTLTELKKVIADIYPGQTQFYVIEFKCL val_MD_idx007277 val +11-cis-retinol O=C(CO)[C@@H](O)CO MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAHVVAVSRTQADLDSLVSECPGVETVCVDLADWEATEQALSSVGPVDLLVNNAAVALLQPFLEVTKEAFDMSFNVNLRAVIQVSQIVARGMIARGAPGAIVNVSSQASQRALANHSVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTSMGRTNWSDPHKAKVMLDRIPLGKFAEVENVVDAILFLLSHRSNMTTGSTLPVDGGFLVT val_WT_idx000208 val +p-nitrophenyl-beta-d-xylopyranoside CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12 MLKPQQTTTRDLISLDGLWKFALASDDNNTQPWTSQLKTSLECPVPASYNDIFADSKIHDHVGWVYYQRDVIVPKGWSEERYLVRCEAATHHGRIYVNGNLVADHVGGYTPFEADITDLVAAGEQFRLTIAVDNELTYQTIPPGKVEILEATGKKVQTYQHDFYNYAGLARSVWLYSVPQQHIQDITVRTDVQGTTGLIDYNVVASTTQGTIQVAVIDEDGTTVATSSGSNGTIHIPSVHLWQPGAAYLYQLHASIIDSSKKTIDTYKLATGIRTVKVQGTQFLINDKPFYFTGFGKHEDTNIRGKGHDDAYMVHDFQLLHWMGANSFRTSHYPYAEEVMEYADRQGIVVIDETPAVGLAFSIGAGAQTSNPPATFSPDRINNKTREAHAQAIRELIHRDKNHPSVVMWSIANEPASNEDGAREYFAPLPKLARQLDPTRPVTFANQGLATYKADRIADLFDVLCLNRYFGWYTQTAELDEAEAALEEELRGWTEKYDKPIVMTEYGADTVAGLHSVMVTPWSEEFQVEMLDMYHRVFDRFEAMAGEQVWNFADFQTAVGVSRVDGNKKGVFTRDRKPKAAAHLLRKRWTNLHNGTAEGGKTFQ val_MD_idx007023 val +diclofenac C[C@H]1[C@H](N=C(O)/C(=N\OC(C)(C)C(=O)O)c2csc(=N)[nH]2)C(=O)N1S(=O)(=O)O MRFIRLCIISLLATLPLAVHASPQPLEQIKLSESQLSGRVGMIEMDLASGRTLTAWRADERFPMMSTFKVVLCGAVLARVDAGDEQLERKIHYRQQDLVDYSPVSEKHLADGMTVGELCAAAITMSDNSAANLLLATVGGPAGLTAFLRQIGDNVTRLDRWETELNEALPGDARDTTTPASMAATLRKLLTSQRLSARSQRQLLQWMVDDRVAGPLIRSVLPAGWFIADKTGASKRGARGIVALLGPNNKAERIVVIYLRDTPASMAERNQQIAGIGAALIEHWQR val_WT_idx011866 val +nad+ N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MAKRIVEPFRIKMVEKIRVPSREEREAALKEAGYNPFLLPSSAVYIDLLTDSGTNAMSDHQWAAMITGDEAYAGSRNYYDLKDKAKELFNYDYIIPAHQGRGAENILFPVLLKYKQKEGKAKNPVFISNFHFDTTAAHVELNGCKAINIVTEKAFDSETYDDWKGDFDIKKLKENIAQHGADNIVAIVSTVTCNSAGGQPVSMSNLKEVYEIAKQHGIFVVMDSARFCENAYFIKARDPKYKNATIKEVIFDMYKYADALTMSAKKDPLLNIGGLVAIRDNEEIFTLARQRCVPMEGFVTYGGLAGRDMAAMVQGLEEGTEEEYLHYRIGQVKYLGDRLREAGIPIQYPTGGHAVFVDCKKLVPQIPGDQFPAQAVINALYLESGVRAVEIGSFLLGRDPATGEQKHADMEFMRLTIARRVYTNDHMDYIADALIGLKEKFATLKGLEFEYEPPVLRHFTARLKPIE val_WT_idx004093 val +atp C=C(OP(=O)(O)O)C(=O)O MDIKINDITLGNNSPFVLFGGINVLESLDSTLQTCAHYVEVTRKLGIPYIFKASFDKANRSSIHSYRGVGLEEGLKIFEKVKAEFGIPVITDVHEPHQCQPVAEVCDVIQLPAFLARQTDLVVAMAKTGNVVNIKKPQFLSPSQMKNIVEKFHEAGNGKLILCERGSSFGYDNLVVDMLGFGVMKQTCGNLPVIFDVTHSLQTRDAGSAASGGRRAQALDLALAGMATRLAGLFLESHPDPKLAKSDGPSALPLHLLEDFLIRIKALDDLIKSQPILTIE val_MD_idx005765 val +nadh Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 MATPPKRGRLEGRVKKIAVEGNIAAGKSTFVNILKQADEGWEVVPEPVARWCNVQQNSEEDCEELTTSQKSGGNVLQMMYEKPERWSFTFQMYACLSRIRAQLKSIDGKLREAENPVVFFERSVYSDRYIFAANLYESDCMNETEWTIYQDWHDWMNKQFGQSLALDGIIYLRATPEKCLNRIYLRGRDEEQEIPIEYLEKLHYKHESWLQHKTLRTDFEYLQEIPILTLDVNEDFKGKKDRYDHMTEKVKEFLSTL val_WT_idx009813 val +nadph CSCC[C@@H](N)C(=O)O MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTRDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL val_MD_idx004607 val +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MHVNGKVALVTGAAQGIGRAFAEALLLKGAKVALVDWNLEAGVQCKAALDEQFEPQKTLFIQCDVADQQQLRDTFRKVVDHFGRLDILVNNAGVNNEKNWEKTLQINLVSVISGTYLGLDYMSKQNGGEGGIIINMSSLAGLMPVAQHPVYCASKHGIVGFTRSAALAANLMNSGVRLNAICPGFVNTAILESIEKEENMGQYIEYKDHIKDMIKYYGILDPPLIANGLITLIEDDALNGAIMKITTSKGIHFQDYDTTPFQAKTQ val_MD_idx000030 val +hydroquinone CC(O)=N[C@H]1[C@H](Oc2ccc([N+](=O)[O-])cc2)O[C@H](CO)[C@@H](O)[C@@H]1O MSPVMNTVIPRPSSVLGTGRSFELPADARILVQPNAPEVAQIGEFLAAALRPATGLALPVTAGAAQERGTIHLTTAAADPALGAEGYELLVAPHGVLLAAPRPAGLFRGVQTIRQLLPAAVERRTVAPGPWTLPTGVLRDAPRFAWRGAMLDVARHFFPVADVKRYLDLLAYYKFNVLHLHLTDDQGWRIEIKSWPRLAEYGGSTAVDGAPGGYYTQEQYADLARYAAERYITIVPEIDMPSHTNAALASYALLNCEGEAPALYTGTAVGFSTLCMGKETTFRFMDDVLGELAALTPGPYLHIGGDEADSTSPEDYQTFMRQVQAIVQSHGKTVVGWGEIAQAPLTPGTMVQHWRQDLTPQAAASGHKVILSPAGKTYLDMKYDEATPFGLSWAGYVTVQDAFAWNPGAYLAGVGEDAVAGVEAPLWTETIPTFAEAEFMLFPRLLAVAELGWSPAAGRTWDEFRSRLAHHGPRLEGLGVNFFRAPEIDWPETL val_WT_idx011339 val +d-glucose Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C MWTFLGIATFTYFYKKFGDFITLANREVLLCVLVFLSLGLVLSYRCRHRNGGLLGRQQSGSQFALFSDILSGLPFIGFFWAKSPPESENKEQLEARRRRKGTNISETSLIGTAACTSTSSQNDPEVIIVGAGVLGSALAAVLSRDGRKVTVIERDLKEPDRIVGEFLQPGGYHVLKDLGLGDTVEGLDAQVVNGYMIHDQESKSEVQIPYPLSENNQVQSGRAFHHGRFIMSLRKAAMAEPNAKFIEGVVLQLLEEDDVVMGVQYKDKETGDIKELHAPLTVVADGLFSKFRKSLVSNKVSVSSHFVGFLMKNAPQFKANHAELILANPSPVLIYQISSSETRVLVDIRGEMPRNLREYMVEKIYPQIPDHLKEPFLEATDNSHLRSMPASFLPPSSVKKRGVLLLGDAYNMRHPLTGGGMTVAFKDIKLWRKLLKGIPDLYDDAAIFEAKKSFYWARKTSHSFVVNILAQALYELFSATDDSLHQLRKACFLYFKLGGECVAGPVGLLSVLSPNPLVLIGHFFAVAIYAVYFCFKSEPWITKPRALLSSGAVLYKACSVIFPLIYSEMKYMVH val_WT_idx001393 val +3-phospho-d-glycerate OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O MAALRQPQVAELLAEARRAFREEFGAEPELAVSAPGRVNLIGEHTDYNQGLVLPMALELMTVLVGSPRKDGLVSLLTTSEGADEPQRLQFPLPTAQRSLEPGTPRWANYVKGVIQYYPAAPLPGFSAVVVSSVPLGGGLSSSASLEVATYTFLQQLCPDSGTIAARAQVCQQADHSFAGMPCGIMDQFISLMGQKGHALLIDCRSLETSLVPLSDPKLAVLITNSNVRHSLASSEYPVRRRQCEEVARALGKESLREVQLEELEAARDLVSKEGFRRARHVVGEIRRTAQAAAALRRGDYRAFGRLMVESHRSLRDDYEVSCPELDQLVEAALAVPGVYGSRMTGGGFGGCTVTLLEASAAPHAMRHIQEHYGGTATFYLSQAADGAKVLCL val_MD_idx006136 val +3-hydroxypyruvate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MLKIFNTLTRQKEEFKPIHAGEVGMYVCGITVYDLCHIGHGRTFVAFDVVARYLRFLGYKLKYVRNITDIDDKIIKRANENGESFVALVDRMIAEMHKDFDALNILRPDMEPRATHHIAEIIELTEQLIAKGHAYVADNGDVMFDVPTDPTYGVLSRQDLDQLQAGARVDVVDDKRNPMDFVLWKMSKEGEPSWPSPWGAGRPGWHIECSAMNCKQLGNHFDIHGGGSDLMFPNHENQIAQSTCAHDGQYVNYWMHSGMVMVDREKMSKSLGNFFTVRDVLKYYDAETVRYFLMSGHYRSQLNYSEENLKQARAALERLYTALRGTDKTVAPAGGEAFEARFIEAMDDDFNTPEAYSVLFDMAREVNRLKVEDMAAANAMASHLRKLSAVLGLLEQEPEAFLQSGAQADDSEVAEIEALIQQRLDARKAKDWAAADAARDRLNEMGIVLEDGPQGTTWRRK val_MD_idx002405 val +chavicol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSKIVVVGANHAGTACIKTMLTNYGDANEIVVFDQNSNISFLGCGMALWIGEQIAGPEGLFYSDKEELESLGAKVYMESPVQSIDYDAKTVTALVDGKNHVETYDKLIFATGSQPILPPIKGAEIKEGSLEFEATLENLQFVKLYQNSADVIAKLENKDIKRVAVVGAGYIGVELAEAFQRKGREVVLIDVVDTCLAGYYDRDLTDLMAKNMEEHGIQLAFGETVKEVAGNGKVEKIITDKNEYDVDMVILAVGFRPNTTLGNGKIDLFRNGAFLVNKRQETSIPGVYAIGDCATIYDNATRDTNYIALASNAVRTGIVAAHNACGTDLEGIGVQGSNGISIYGLHMVSTGLTLEKAKRLGFDAAVTEYTDNQKPEFIEHGNFPVTIKIVYDKDSRRILGAQMAAREDMSMGIHMFSLAIQEGVTIEKLALTDIFFLPHFNKPYNYITMAALGAKD val_MD_idx004750 val +1-pyrroline-2-carboxylate C[C@@H](N)C(=O)O MAKIVVIGAGVAGLTTALQLLRKGHEVTIVSEFTPGDLSIGYTSPWAGANWLTFYDGGKLADYDAVSYPILRELARSSPEAGIRLISQRSHVLKRDLPKLEVAMSAICQRNPWFKNTVDSFEIIEDRSRIVHDDVAYLVEFRSVCIHTGVYLNWLMSQCLSLGATVVKRRVNHIKDANLLHSSGSRPDVIVNCSGLFARFLGGVESKKMYPIRGQVVLVRNSLPFMASFSSTPEKENEDEALYIMTRFDGTSIIGGCFQPNNWSSEPDPSLTHRILSRALDRFPELTKDGPLDIVRECVGHRPGREGGPRVELEKIPGVGFVVHNYGAAGAGYQSSYGMADEAVSYVERALTRPNL val_MD_idx004543 val +gdp O=C(O)C(=O)CC1(C(=O)O)C=CC(O)C=C1 MSAVSDRLPTFPWDKLEPYKARAAAHPDGIVDLSVGTPVDPVPELIQKALVAAADSPGYPTVWGTPELRDALTGWVERRLGARGVTHHHVLPIVGSKELVAWLPTQLGLGPGDKVAHPRLAYPTYEVGARLARADHVVYDDPTELDPTGLKLLWLNSPSNPTGKVLSKAELTRIVAWAREHGILVFSDECYLELGWEADPVSVLHPDVCGGSYEGIVSVHSLSKRSNLAGYRAAFLAGDPAVLGPLLQIRKHGGMMTSAPTQAAVVAALGDDAHVREQRERYAARRTALRDALLSHGFRIEHSEASLYLWATRGESCWDTVAHLADLGILVAPGDFYGSAGEQFVRVALTATDERVAAAVRRLA val_WT_idx009332 val +pyruvate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MKIYLVGGAVRDALLGLPVKDRDWVVVGSTPQEMLDAGYQQVGRDFPVFLHPQTHEEYALARTERKSGSGYTGFTCYAAPDVTLEDDLKRRDLTINALAQDDNGEIIDPYNGLGDLQNRLLRHVSPAFGEDPLRVLRVARFAARYAHLGFRIADETLALMREMTHAGELEHLTPERVWKETESALTTRNPQVFFQVLRDCGALRVLFPEIDALFGVPAPAKWHPEIDTGIHTLMTLSMAAMLSPQVDVRFATLCHDLGKGLTPPELWPRHHGHGPAGVKLVEQLCQRLRVPNEIRDLARLVAEFHDLIHTFPMLNPKTIVKLFDSIDAWRKPQRVEQLALTSEADVRGRTGFESADYPQGRWLREAWEVAQSVPTKAVVEAGFKGVEIREELTRRRIAAVASWKEQRCPKPE val_WT_idx010877 val +trimethoprim O=C(O)[C@@H]1CCCN1 MRLSRFFLPILKENPKEAEIVSHRLMLRAGMLRQEAAGIYAWLPLGHRVLKKIEQIVREEQNRAGAIELLMPTLQLADLWRESGRYDAYGPEMLRIADRHKRELLYGPTNEEMITEIFRAYIKSYKSLPLNLYHIQWKFRDEQRPRFGVMRGREFLMKDAYSFDVDEAGARKSYNKMFVAYLRTFARMGLKAIPMRAETGPIGGDLSHEFIVLAETGESGVYIDRDVLNLPVPDENVDYDGDLTPIIKQWTSVYAATEDVHEPARYESEVPEANRLNTRGIEVGQIFYFGTKYSDSMKANVTGPDGTDAPIHGGSYGVGVSRLLGAIIEACHDDNGIIWPEAVAPFRVTILNLKQGDAATDAACDQLYRELSAKGVDVLYDDTDQRAGAKFATADLIGIPWQIHVGPRGLAEGKVELKRRSDGARENLALADVVARLT val_WT_idx004515 val +2-(2-oxopropylthio)ethanesulfonate CCCCC/C=C\C=C\[C@H](CCCCCCCC(=O)[O-])OO MSSYSELSNLPIREIPGDYGFPIISAIKDRYDYFYNQGEDAWFHNKAEKYKSTVVKINMAPGPFTSNDYKLVAFLDANSFVCMFDNSLIDKTDTLGGTFKPGKEYYGGYRPVAFIDTKDPNHAALKGYILSSFAKRHNLFIPLFRNTLSDHLFNNLEKQVTEQGKADFNALLPTMTFDFIFRLLCDQKNPSDTVLGAQGPEHLRKWLFPQLIPSLSAKKLPNIIEDMLFHNFLIPFGFIKSDYNKLVDAFSKSAVSMLDEAEKLGIKREEAVQNILFLVGINMFAGLNAFFPHLFRFVGEAGASLHTQLAKEIRSVIKEEGGAITLSAINKMSLVKSVVYETLRLRPPVPLQYGKAKKEFMVQSHDASYKINKGQFVVGYQPMASRDPKIFANPDEFVPDRFMNDGEKMLKHVLWSNGRETESPAPDNKQCPGKDLVHLLGRLILVEFFIRYDTFTLEITPLFRAPNVAFNTLTKASK val_WT_idx012953 val +alpha-d-glucose 1-phosphate OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@H]1O MLPRVTKLNSRLLSLALLGIQIARGAITYQHPDDLPSGVDYDFIVAGGGTAGLVVASRLSENSNWKVLVIEAGPSNKDAFVTRVPGLASTLGAGSPIDWNYTTIPQDGLDGRSLDYPRAKILGGCSTHNGMVYTRGSKDDWNSWAGIIGDQGLGWDSILPAIKKAEKFTQDFTDQSVKGHIDPSVHGFDGKLSVSAAYSNISFNDLLFETTKELNAEFPFKLDMNDGKPIGLGWTQYTIDNHAERSSSATSYLESTGDNVHVLVNTLVTRVLSASGNGTDFRKVEFAVDANSPKKQLEAKKEVIVAGGVIASPQILMNSGIGERKVLQAVGIDTLIDNPSVGKNLSDQGATSVMFDTTLPSTDFDVDAALTEWTNSHTGPLARGARLNHLTFVRLPDDKLNGQDPSSGKNSPHIEFQFAQITPQVPTLGVPKQAPLPAANSYRLLLQLAVVNLYSISRGSISLSDNNPFTYPLIDLNMFKEDIDIAILREGIRSAGRMFSSKAFKNSVNKFVYPPADATSDEDLDAFLRSSTFSYVHGVGTLSMSPKGASWGVVNPDFKVKGTSGLRVVDASVIPHAPAAHTQLPVYAFAEYASALIAKSYN val_WT_idx006313 val +ribose 5-phosphate CC(=O)Oc1ccc([N+](=O)[O-])cc1 MKVVKEFSVCGGRLIKLSHNSNSTKTSMNVNIYLPKHYYAQDFPRNKRIPTVFYLSGLTCTPDNASEKAFWQFQADKYGFAIVFPDTSPRGDEVANDPEGSWDFGQGAGFYLNATQEPYAQHYQMYDYIHKELPQTLDSHFNKNGDVKLDFLDNVAITGISMGGYGAICGYLKGYSGKRYKSCSAFAPIVNPSNVPWGQKAFKGYLGEEKAQWEAYDPCLLIKNIRHVGDDRILIHVGDSDPFLEEHLKPELLLEAVKATSWQDYVEIKKVHGFDHSYYFVSTFVPEHAEFHARNLGLI val_MD_idx006729 val +2-phthalaldehyde O=C(/C=C/c1ccc(O)cc1)c1c(O)cc(O)cc1O MAASITAITVENLEYPAVVTSPVTGKSYFLGGAGERGLTIEGNFIKFTAIGVYLEDIAVASLAAKWKGKSSEELLETLDFYRDIISGPFEKLIRGSKIRELSGPEYSRKVMEACVAHLKSVGTYGDAEAEAMQKFAEAFKPVNFPPGASVFYRQSPDGILGLSFSPDTSIPEKEAALIENKAVSSAVLETMIGEHAVSPDLKRCLAARLPALLNEGAFKIGN val_MD_idx002374 val +cellobiose OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O MLRCVLSGLATSTLVCSLLVSAALDTGIHKHPDLDTWFLVTDKSTYVIGATAEGYVCNVYWGSRLEHMDNLNATLPAYTSSQNPPITYATEELPAFGGLRYRENLLDVELPDGVRELNLLYNGKTNTTGDNHLDVELVDGNRTDLTVTLHYELDIENDIIRRSYTIRNGLKKRVNLSRAQSAAWHPPTALGVDDTRELLTVAGEWGNEAQTQRTILRPGLTHVIQSKRGHTAHQSYPFFALRQVPSDLSPASNEVYFGALAWSGSWEITVDMNIYGYSRITGGIHHHDFGWTLEPGESFTVPEFAAGYTQDGIPGARKLLPRHVRKYQLKNVKTQQKKDMYNPVLYNSWEALTFNITYDKQIALADKAAPMGIELFAVDDGWFGARDNDSAGLGDWFVSKKKFPEGMKPLADHVHKLGMKFGLWFEPEAVNPDSDLYREHPDWVFFYDGIPRYTGRNQLQLNLGLKEVREYLYDRLSTLIREVGIDYIKWDMNRPFAEVTMHHYKRNPREAWVHIVTGFYSIVDRLKKEFPELLIETCSSGGGRMDIGILQKVDNAWTSDNTRPDARLFIQHGASLFLPPRIMYGWVTDSPSDSQIDIPLSFRFHVSYMGGLGIGSNLNTMTEQEIKEATGWIKLYKQIRHIMQNGDLDWLVNPSRVGDLIAATQTTTQDQSEAVVLAFRYNSVFSNALNPIRLRYLEPSAIYRVLVYEEDPEIVAEDYDMSGALLMNKGISLDGLNNIMFRSAVVWVQKK val_WT_idx011217 val +d-glucose OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O MSLPPDFKWGFATAAYQIEGSVNEDGRGPSIWDTFCAIPGKIADGSSGAVACDSYKRTKEDIALLKELGANSYRFSISWSRIIPLGGRNDPINQKGIDHYVKFVDDLIEAGITPFITLFHWDLPDALDKRYGGFLNKEEFAADFENYARIMFKAIPKCKHWITFNEPWCSAILGYNTGYFAPGHTSDRSKSPVGDSAREPWIVGHNILIAHARAVKAYREDFKPTQGGEIGITLNGDATLPWDPEDPADIEACDRKIEFAISWFADPIYFGKYPDSMRKQLGDRLPEFTPEEVALVKGSNDFYGMNHYTANYIKHKTGVPPEDDFLGNLETLFYNKYGDCIGPETQSFWLRPHAQGFRDLLNWLSKRYGYPKIYVTENGTSLKGENDMPLEQVLEDDFRVKYFNDYVRAMAAAVAEDGCNVRGYLAWSLLDNFEWAEGYETRFGVTYVDYANDQKRYPKKSAKSLKPLFDSLIRKE val_WT_idx011184 val +4-chromanol CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)[C@@H](O)C(O)=NCCC(O)=NCCS MVFVIGITGRICSGKSTLSKTLIKRKIPVIDCDKLGHELYQKGSIVYNDFIKLFGKEVVGVDGSIDRKKLSELVFSNPQNVKIISDLTWPAIYTLLQERIKVLEKEGHPIVGVEAALLIRANWSIVNVIWETRIDEAETIKRLKTRNGLSEEQAKKRIQSQPTQEEYDNKSQVQINTMGTIEETATLINKEVDKLLEQLKITLN val_WT_idx009691 val +d-tyr O=C=O MSPQTETKASVGFKAGVKDYKLTYYTPEYETKDTDILAAFRVTPQPGVPPEEAGAAVAAESSTGTWTTVWTDGLTSLDRYKGRCYGIEPVAGEENQYIAYVAYPLDLFEEGSVTNMFTSIVGNVFGFKALRALRLEDLRIPNSYIKTFQGPPHGIQVERDKLNKYGRPLLGCTIKPKLGLSAKNYGRAVYECLRGGLDFTKDDENVNSQPFMRWRDRFLFCAEAIFKAQAETGEIKGHYLNATAGTCEEMIKRAVFARELGAPIVMHDYLTGGFTANTSLAHYCRDNGLLLHIHRAMHAVIDRQKNHGMHFRVLAKALRLSGGDHIHAGTVVGKLEGEREITLGFVDLLRDDFVEKDRSRGIYFTQDWVSLPGVLPVASGGIHVWHMPALTEIFGDDSVLQFGGGTLGHPWGNAPGAVANRVALEACVQARNEGRDLAREGNEIIREAAKWSPELAAACEVWK val_WT_idx012657 val +atp O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1 MIQQIHFYDIPRNRDEDDRTWAPNTSKTRLTLTYKRLPYKTIWVEYPDIERVCKEIGAEPSAFGLLKEGKPYYSLPVIHDPNTGTTISDSIRIARYLDKTYPDTPAVIPAELEAFHAVFEDAFWDTIFMPLFPFLVPAACPQLNPRSEAYFRETREGKFGSILGGKMENWAPTGPVRDDRWKALQAGFTKMAGWLSADGQERPFFMGEKLCYTDIVVGAWLISVKKVFGSDHPEWLQVEKWDGGRWSRLVQVVENF val_MD_idx005661 val +methyl indole-3-acetate O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MKAMILAGGKGTRVRPITHTIPKPMIPILQKPVMEFLLELLRQHGFDQIMVNVSHLAEEIESYFRDGQRFGVQIAYSFEGNIVDGDLVGKALGSAGGLKKIQEFNPFFDDTFVVLCGDALIDLDLTTAVKLHREKGAIATIITKTVPQELVSSYGVVVTDDNGKILTFQEKPAVEEALSTEINTGIYIFEPEVIDYIPSGQEYDLGGDLFPKLVDSGLPFYAVNMDFEWVDIGKVPDYWQAIRGVLSREIKNVQIPGIEVRPGVYTGINVAANWDNIEIEGPVYIGGMTRIEDGVKIIGPSMIGPSCLICQGAVVDNSVIFEYSRLGPGARLVDKLVFGRYCVDKTGAAIDVQAAALDWLITDARHAAVQYRQEYPSQREISKLLQPE val_MD_idx006526 val +atp Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MAVCGLGSRLGLGSRLGLRGCFGAARLLYPRFQSRGPQGVEDGDRPQPSSKTPRIPKIYTKTGDKGFSSTFTGERRPKDDQVFEAVGTTDELSSAIGFALELVTEKGHTFAEELQKIQCTLQDVGSALATPCSSAREAHLKYTTFKAGPILELEQWIDKYISQLPPLTAFILPSGGKISSALHFCRAVCRRAERRVVPLVQMGETDANVAKFLNRLSDYLFTLARYAAMKEGNQEKIYMKNDPSAESEGL val_MD_idx005610 val +beta-cryptoxanthin N=C(N)NCCC[C@H](N=C(O)CN=C(O)CN)C(=O)O MDFPCLWLGLLLPLVAALDFNYHRQEGMEAFLKTVAQNYSSVTHLHSIGKSVKGRNLWVLVVGRFPKEHRIGIPEFKYVANMHGDETVGRELLLHLIDYLVTSDGKDPEITNLINSTRIHIMPSMNPDGFEAVKKPDCYYSIGRENYNQYDLNRNFPDAFEYNNVSRQPETVAVMKWLKTETFVLSANLHGGALVASYPFDNGVQATGALYSRSLTPDDDVFQYLAHTYASRNPNMKKGDECKNKMNFPNGVTNGYSWYPLQGGMQDYNYIWAQCFEITLELSCCKYPREEKLPSFWNNNKASLIEYIKQVHLGVKGQVFDQNGNPLPNVIVEVQDRKHICPYRTNKYGEYYLLLLPGSYIINVTVPGHDPHITKVIIPEKSQNFSALKKDILLPFQGQLDSIPVSNPSCPMIPLYRNLPDHSAATKPSLFLFLVSLLHIFFK val_WT_idx011514 val +1-pyrroline-2-carboxylate CC(C)C[C@H](N)C(=O)O MQEQYRPEEIESKVQLHWDEKRTFEVTEDESKEKYYCLSMLPYPSGRLHMGHVRNYTIGDVIARYQRMLGKNVLQPIGWDAFGLPAEGAAVKNNTAPAPWTYDNIAYMKNQLKMLGFGYDWSRELATCTPEYYRWEQKFFTELYKKGLVYKKTSAVNWCPNDQTVLANEQVIDGCCWRCDTKVERKEIPQWFIKITAYADELLNDLDKLDHWPDTVKTMQRNWIGRSEGVEITFNVNDYDNTLTVYTTRPDTFMGCTYLAVAAGHPLAQKAAENNPELAAFIDECRNTKVAEAEMATMEKKGVDTGFKAVHPLTGEEIPVWAANFVLMEYGTGAVMAVPGHDQRDYEFASKYGLNIKPVILAADGSEPDLSQQALTEKGVLFNSGEFNGLDHEAAFNAIADKLTAMGVGERKVNYRLRDWGVSRQRYWGAPIPMVTLEDGTVMPTPDDQLPVILPEDVVMDGITSPIKADPEWAKTTVNGMPALRETDTFDTFMESSWYYARYTCPQYKEGMLDSEAANYWLPVDIYIGGIEHAIMHLLYFRFFHKLMRDAGMVNSDEPAKQLLCQGMVLADAFYYVGENGERNWVSPVDAIVERDEKGRIVKAKDAAGHELVYTGMSKMSKSKNNGIDPQVMVERYGADTVRLFMMFASPADMTLEWQESGVEGANRFLKRVWKLVYEHTAKGDVAALNVDALTENQKALRRDVHKTIAKVTDDIGRRQTFNTAIAAIMELMNKLAKAPTDGEQDRALMQEALLAVVRMLNPFTPHICFTLWQELKGEGDIDNAPWPVADEKAMVEDSTLVVVQVNGKVRAKITVPVDATEEQVRERAGQEHLVAKYLDGVTVRKVIYVPGKLLNLVVG val_WT_idx004549 val +ethanol O=[N+]([O-])c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 MTISSAHPETEPKWWKEATFYQIYPASFKDSNDDGWGDMKGIASKLEYIKELGADAIWISPFYDSPQDDMGYDIANYEKVWPTYGTNEDCFALIEKTHKLGMKFITDLVINHCSSEHEWFKESRSSKTNPKRDWFFWRPPKGYDAEGKPIPPNNWKSYFGGSAWTFDEKTQEFYLRLFCSTQPDLNWENEDCRKAIYESAVGYWLDHGVDGFRIDVGSLYSKVVGLPDAPVVDKNSTWQSSDPYTLNGPRIHEFHQEMNQFIRNRVKDGREIMTVGEMQHASDETKRLYTSASRHELSELFNFSHTDVGTSPLFRYNLVPFELKDWKIALAELFRYINGTDCWSTIYLENHDQPRSITRFGDDSPKNRVISGKLLSVLLSALTGTLYVYQGQELGQINFKNWPVEKYEDVEIRNNYNAIKEEHGENSEEMKKFLEAIALISRDHARTPMQWSREEPNAGFSGPSAKPWFYLNDSFREGINVEDEIKDPNSVLNFWKEALKFRKAHKDITVYGYDFEFIDLDNKKLFSFTKKYNNKTLFAALNFSSDATDFKIPNDDSSFKLEFGNYPKKEVDASSRTLKPWEGRIYISE val_WT_idx010970 val +isocitrate C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MEDETADSRNKARLAILELANMMSVPMSLNAVVRLNVPDAIWQGGANTPLSATQILSRVLPSGGGDPENLQRILRMLTSYGVFAEHLDSECPERRFSLTDIGKTLVTDADGLSCAPYVLQHHQDALMRVWPLMHEAVLDPTSEPFVKVNGEAAYSYYGKKPEMNGLMQKAMSGVSVPFMRAILNSYDGFKGVKRLVDVGGSVGECLRMILQKHPHVEEGINFDLPEVVAKAPTIPGVSHVGGDMFKSIPSGDGIFMKWVLVTWTDDECKLIMENCYKALPVGGKLIACEPVLPKDSDDSHRTRALLEGDIFVMTIYRTKGKHRTEEEFKQLGLSAGFPHFRAFCFDDFYSVLEFQK val_WT_idx002102 val +galacto-n-biose CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O MSFATSLPRPTTTGAAGFGLPLATCISLSVSHSFSPKFGICNNTSLRLKSKAGSGCYEGIHRSQLAASTILEGHTPINPEVESEKIRLIERIRLMFRSMDDGEISVSPYDTAWVALVEDIGGSGGPQFPTSLEWISNNQLDDGSWGDRKFVLYDRILNTLACVVALTTWKMHPNKCEKGLRFISDNIEKLADEDEELMPVGFEIALPSLIDLAKRLCIEIPDNSASIKNIYAKRDSKLKRIPMDLMHKKPTSLLFSLEGMEGLNWDKLLDFQSEGSFLSSPSSTAYALHHTKDELCLEYLLKAVKKFNGGVPNAYPVDMFEHLWSVDRLRRLGISRYFQVEIDECLDYVYRYWTNKGICWARNMCVQDSDDSSMGFRLLRLYGYDVSIDVFKQFEEGGQFCSIPGQMTHAITGMYNLYRASQLMFPQEHILADARNFTANLLHQKRVTNSIVDKWIITKDLPGEVAYALDVPFYASLPRLEARFFLEQYGGDDDVWIGKTLYRMLYVNCNTYLELAKLDYKHCQTVHQLEWNSMQTWYRECNLGEFGLSERSLLLAYYIAASTAFEPEKSSERLAWAITTILVETIMSQELSDEQKREFVDEFVNISIINNQNGGRYKPGNRLVEVLINTVTLMAEGRGTDQQLSNAWKNWLKTWEEGGDLGEAEARLLLHTIHLSSGLDESSFSHPKYQQLLEATSKVCHQLRLFQNLKANDAQGSTSRLVTVTTFQIEAGMQELVKLIFTKTLEDLTSATKQSFFNIARSFYYTAYCPADTIDSHINKVLFEKIV val_WT_idx013747 val +nadh N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2[nH]1 MVSRKRGGGGGVAMAVAMLLAAASASRPSSSLEGFQPLSKIAVHKATVDLHGSAFVSATPALLGDQGEDTEWVTVKYGWANPSADDWIAVFSPADFISGSCPNPSRYPDEPLLCTAPIKYQFANYSANYVYWGKGSIRFQLINQRYDFSFALFTGGLENPKLVAVSEAISFKNPKAPVYPRLAQGKSYDEMTVTWTSGYDISEAYPFVEWGMVVAGAAAPTRTAAGTLTFNRGSMCGEPARTVGWRDPGFIHTAFLRDLWPNKEYYYKIGHELSDGSIVWGKQYTFRAPPFPGQNSLQRIIVFGDMGKAERDGSNEFANYQPGSLNTTDRLVEDLDNYDIVFHIGDLPYANGYISQWDQFTAQVAPITAKKPYMIASGNHERDWPNTGGFFDVKDSGGECGVPAETMYYYPAENRANFWYKVDYGMFRFCIADSEHDWREGTDQYKFIEQCLSTVDRKHQPWLIFAAHRVLGYSSNWWYADQGSFEEPEGRESLQRLWQRHRVDVAFFGHVHNYERTCPMYQSQCVSGERRRYSGTMNGTIFVVAGGGGSHLSDYTSAIPKWSVFRDRDFGFVKLTAFNHSSLLFEYKKSSDGKVYDSFTVERDYRDVLSCVHDSCLPTTLAS val_WT_idx012468 val +(r)-1,2,4-butanetriol CC(C)C(=O)C(=O)O MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFILGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE val_MD_idx000761 val +l-ascorbate COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)C[C@@](O)(C(C)=O)C[C@@H]3O[C@H]1C[C@H](N)[C@H](O)[C@H](C)O1 MSGEAPRVAVDPFSCPMMTMQRKPEVHDAFREAGPVVEVNAPAGGPAWVITDDALAREVLADPRFVKDPDLAPTAWRGVDDGLDIPVPELRPFTLIAVDGEDHRRLRRIHAPAFNPRRLAERTDRIAAIADRLLTELADSSDRSGEPAELIGGFAYHFPLLVICELLGVPVTDPAMAREAVGVLKALGLGGPQSAGGDGTDPAGDVPDTSALESLLLEAVHAARRKDTRTMTRVLYERAQAEFGSVSDDQLVYMITGLIFAGHDTTGSFLGFLLAEVLAGRLAADADGDAISRFVEEALRHHPPVPYTLWRFAATEVVIRGVRLPRGAPVLVDIEGTNTDGRHHDAPHAFHPDRPSRRRLTFGDGPHYCIGEQLAQLESRTMIGVLRSRFPQARLAVPYEELRWCRKGAQTARLTDLPVWLR val_WT_idx006739 val +2-phospho-d-glycerate NCC[C@H](O)C(O)=N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O MIVNCDHDNLDAWLALRSALWPTCPLEEHRAEMREILASPHHTAFMARGLDGAFVGFAEVALRHDYVNGCESSPVAFLEGIYTVECARRQGWAAHLIAQVQEWAKQQGCSELASDTDIANLDSQRLHAALGFAETERVVFYRKTLG val_WT_idx008449 val +nad+ O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1 MSQPKPILYYDERSPPVRSCLMLIKLLDIDVELRFVNLFKGEQFQKDFLALNPQHSVPTLVHGDLVLTDSHAILIHLAEKFDEGGSLWPQEHAERMKVLNLLLFECSFLFRRDSDFMSATVRQGFANVDVAHHERKLTEAYIIMERYLENSDFMAGPQLTLADLSIVTTLSTVNLMFPLSQFPRLRRWFTAMQQLDAYEANCSGLEKLRQTMESVGSFQFPSSSAVVTEKVE val_WT_idx002394 val +nad+ N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)N2 MLYFSLFWAARPLQRCGQLVRMAIRAQHSNAAQTQTGEANRGWTGQESLSDSDPEMWELLQREKDRQCRGLELIASENFCSRAALEALGSCLNNKYSEGYPGKRYYGGAEVVDEIELLCQRRALEAFDLDPAQWGVNVQPYSGSPANLAVYTALLQPHDRIMGLDLPDGGHLTHGYMSDVKRISATSIFFESMPYKLNPKTGLIDYNQLALTARLFRPRLIIAGTSAYARLIDYARMREVCDEVKAHLLADMAHISGLVAAKVIPSPFKHADIVTTTTHKTLRGARSGLIFYRKGVKAVDPKTGREIPYTFEDRINFAVFPSLQGGPHNHAIAAVAVALKQACTPMFREYSLQVLKNARAMADALLERGYSLVSGGTDNHLVLVDLRPKGLDGARAERVLELVSITANKNTCPGDRSAITPGGLRLGAPALTSRQFREDDFRRVVDFIDEGVNIGLEVKSKTAKLQDFKSFLLKDSETSQRLANLRQRVEQFARAFPMPGFDEH val_WT_idx002110 val +fe2+ CC[C@H](C)[C@H](N)C(=O)O MKMSGFSIEEKVHEFESKGFLEISNEIFLQEEENHSLLTQAQLDYYNLEDDAYGECRARSYSRYIKYVDSPDYILDNSNDYFQSKEYNYDDGGKVRQFNSINDSFLCNPLIQNIVRFDTEFAFKTNIIDKSKDLIIGLHQVRYKATKERPSFSSPIWLHKDDEPVVFLHLMNLSNTAIGGDNLIANSPREINQFISLKEPLETLVFGQKVFHAVTPLGTECSTEAFRDILLVTFSYKETK val_WT_idx006675 val +l-phenylalanine CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C MLLLGLLLLLPLLAGARLLWNWWKLRSLHLPPLAPGFLHLLQPDLPIYLLGLTQKFGPIYRLHLELQDVVVLNSKRTIEEAMVKKWADFAGRPEPLTYKLVSRNYPDLSLGDYSLLWKAHKKLTRSALLLGIRDSMEPVVEQLTQEFCERMRAQPGTPVAIEEEFSLLTCSIICYLTFGDKIKDDNLMPAYYKCIQEVLKTWSHWSIQIVDVIPFLRFFPNPGLRRLKQAIEKRDHIVEMQLRQHKESLVAGQWRDMMDYMLQGVAQPSMEEGSGQLLEGHVHMAAVDLLIGGTETTANTLSWAVVFLLHHPEIQQRLQEELDHELGPGASSSRVPYKDRARLPLLNATIAEVLRLRPVVPLALPHRTTRPSSISGYDIPEGTVIIPNLQGAHLDETVWERPHEFWPDRFLEPGKNSRALAFGCGARVCLGEPLARLELFVVLTRLLQAFTLLPSGDALPSLQPLPHCSVILKMQPFQVRLQPRGMGAHSPGQSQ val_MD_idx003725 val +glycol COc1cc(/C=C/C=O)cc(OC)c1O MVDQNRAFGWAANDESGVLSPFHFSRRENGENDVTVKILFCGVCHSDLHTIKNHWGFSRYPIIPGHEIVGIATKVGKNVTKFKEGDRVGVGVIIGSCQSCESCNQDLENYCPKVVFTYNSRSSDGTRNQGGYSDVIVVDHRFVLSIPDGLPSDSGAPLLCAGITVYSPMKYYGMTKESGKRLGVNGLGGLGHIAVKIGKAFGLRVTVISRSSEKEREAIDRLGADSFLVTTDSQKMKEAVGTMDFIIDTVSAEHALLPLFSLLKVSGKLVALGLLEKPLDLPIFPLVLGRKMVGGSQIGGMKETQEMLEFCAKHKIVSDIELIKMSDINSAMDRLVKSDVRYRFVIDVANSLLPESSAEILTEHVDHGVSITSRF val_WT_idx000391 val +o-acetyl-l-serine OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O MANKTKKPIYPFEDWVIRETQFSIDTNYRNETIFTLANGYIGMRGTFEERYSGPKNTSFNGTYINGFYEIHDIVYPEGGYGFAKIGQTMLNVADSKIIKLYVDGEEFDLLQGKILFYERVLDMKKGFVERKVKWESPTGKILEVKIKRIVSLNRQHLAAISFTMQPVNFTGKIRFVSAIDGNVSNINDSEDVRVGSNLKGKVLKTIDKSVEGLKGWIVQKTQKSNFSYACAIDNVLVADSKYEVSNSLEEDGVKVIVDLEAEKGTSYTLNKFISYYTSKDFDENKLVALALEEIEKAKNDGFETIEKEQEEFLNSFWKDADVIIEGDKALQQGIRFNEFHLLQSVGRDGKTNIAAKGLTGGGYEGHYFWDSDIYIMPFFLYTKPEIAKALVMYRYNLLDAARSRAKELGHKGALYPWRTIDGPECSAYFPAGTAQYHINADIVYALKSYVEATNDVDFLYDYGCEILFETARFWEDLGAYIPLKGNKFCINCVTGPDEYTALVDNNAYTNYMAKMNLEYAYDIANKMKKEVPQKYQKVASKLNLKDEEIVAWKKAADNMYLPYSKELDIIPQDDSFLYKERITVDEIPEDQFPLLLHWHYLNIYRYQICKQPDVLLLMFLQREKFTKDELKKNYDYYEPITTHDSSLSPAIFSILANEIGYTDKAYKYFMMTARMDLDDYNDNVKDGIHAASMAGTWSAVVNGFGGMRVYTNELHFEPRLPKEWNLLSFNVRYKGRKINVKLTKENVVFALLEGEPIEIYYFDKKILLEKGEIK val_MD_idx005409 val +glycol CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CF MKDGMRVGERFTHDFVVPPHKTVRHLYPESPEFAEAPEVFATGFMVGLMEWACVRAMAPYLEPGEGSLGTAICVTHTAATPPGLTVTVTAELRSVEGRRLSWRVSAHDGVDEIGSGTHERAVIHLEKFNAKVRQKTPAG val_MD_idx006768 val +d-arabinose 5-phosphate CC(=O)[C@@H](O)[C@H](O)COP(=O)(O)O MKQLTILGSTGSIGNSTLSVVRANPELFKVTALVAGRNVREMAQQCLEFSPRYAAMSDEHSAKSLRLLLAEQGSDTEVYSGETAACELAALDDVDQVMAAIVGIAGLPSTLAAIRAGKQVLLANKESLITCGKLFMDEVKRSRAQLLPIDSEHNAIFQSLPERIQRQLGYSSLNENGVSRIILTGSGGPFRETPLSQFSDVTPDQACAHPNWSMGRKISVDSATMMNKGLEYIEARWLFNASAEQIEVVLHPQSVIHSMVRYHDGSILAQMGTPDMRTPIAHAMAYPMRVSSGVAPLDFCKVGALTFTTPDYQRYPCLKLAIDACNAGQAATTALNAANEISVMAFLDSKIRFTDIEVINRTVVEGLLLSEPTSVEEVLVIDRKARDVAAQVIAKLNN val_WT_idx005419 val +3,4-dihydroxyphenylacetate N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MNDRADFVVPDITTRKNVGLSHDANDFTLPQPLDRYSAEDHATWATLYQRQCKLLPGRACDEFMEGLERLEVDADRVPDFNKLNQKLMAATGWKIVAVPGLIPDDVFFEHLANRRFPVTWWLREPHQLDYLQEPDVFHDLFGHVPLLINPVFADYLEAYGKGGVKAKALGALPMLARLYFYTVEFGLINTPAGMRIYGAGILSSKSESIYCLDSASPNRVGFDLMRIMNTRYRIDTFQKTYFVIDSFKQLFDATAPDFAPLYLQLADAQPWGAGDVAPDDLVLNAGDRQGWADTEDV val_MD_idx003782 val +pyridoxine N[C@@H](CCSC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O)C(=O)O MYEVRDINLWKEGERKIQWAKQHMPVLNLIRERFKEEKPFKGITIGMALHLEAKTAVLAETLMEGGAEIAITGCNPLSTQDDVAAACAKKGMHVYAWRGETVEEYYENLNKVLDHKPDIVIDDGCDLIFLLHTKRTELLDNIMGGCEETTTGIIRLKAMEKEGALKFPVMDVNDAYTKHLFDNRYGTGQSALDGILRATNLLIAGKTVVVAGYGWCGRGVAMRAKGLGAEVVVTEVNPIRALEARMDGFRVMKMEKAAEIGDIFITTTGCKDVIRKEHILKMRNGAILANAGHFDNEINKKHLEELAKSIKEVRNCVTEYDLGNKKIYLLGEGRLVNLACADGHPCEVMDMSFANQALAAEYILKNHEKLEPRVYNIPYEQDLMIASLKLKAMGIEIDELTKEQKKYLEDWREGT val_WT_idx010961 val +1-octanol CCCC(O)C(O)CO AKPAAENLSLVVHGPGDLRLENYPIPEPGPNEVLLKMHSVGICGSDVHYWQGRIGDFVVKKPMVLGHEASGTVVKVGSLVRHLQPGDRVAIQPGAPRQTDEFCKIGRYNLSPTIFFCATPPDDGNLCRFYKHNANFCYKLPDNVTFEEGALIEPLSVGIHACRRAGVTLGNKVLVCGAGPIGLVNLLAAKAMGAAQVVVTDLSASRLSKAKEVGADFILEISNESPEEIAKKVEGLLGSKPEVTIECTGVETSIQAGIYATHSGGTLVLVGLGSEMTSVPLVHAATREVDIKGVFRYCNTWPMAISMLASKSVNVKPLVTHRFPLEKALEAFETSKKGLGLKVMIKCDPSDQNP val_WT_idx000305 val +6-(4-methoxyphenyl)-2,3,4,5-tetrahydropyridine COc1cccc(C=O)c1 MLSSLVVTVIWSLFCNSLVDSLTCDQLPKAAINPIQEFIDSNPLEFEYVLTETFECTTRIYVQPARWSTTKAPTALDIKGTQIMAYDFVGGPENSAHLNECHTGDKQVWYFQYTNLLTDNGSSYCAYRCNGTEIIEYKCASNNNGTDPLQHQAMEVAKTVPNGDKIHYAKSNCPETHGCFAFY val_WT_idx012776 val +heme Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C MKKSVDFIGVGTGPFNLSIAALSHQIEELDCLFFDEHPHFSWHPGMLVPDCHMQTVFLKDLVSAVAPTNPYSFVNYLVKHKKFYRFLTSRLRTVSREEFSDYLRWAAEDMNNLYFSHTVENIDFDKKRRLFLVQTSQGEYFARNICLGTGKQPYLPPCVKHMTQSAFHASEMNLRRPDLSGKRITVVGGGQSGADLFLNALRGEWGEAAEINWVSRRNNFNALDEAAFADEYFTPEYISGFSGLEEDIRHQLLDEQKMTSDGITADSLLTIYRELYHRFEVLRKPRNIRLLPSRSVTTLESSGPGWKLLMEHHLDQGRESLESDVVIFATGYRSALPQILPSLMPLITMHDKNTFKVRDDFTLEWSGPKENNIFVVNASMQTHGIAEPQLSLMAWRSARILNRVMGRDLFDLSMPPALIQWRSGT val_MD_idx003689 val +5,10-methylenetetrahydromethanopterin O=[N+]([O-])c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 METKENPWWKKAVVYQIYPKSFKDTTGNGVGDIRGIIEKLDYIKELACDVIWLTPIYQSPQNDNGYDISDYYSIHEEYGTMADFEELLEEAHKRGIKVIMDLVVNHTSTEHRWFKEAASGKENLYRDFYIWKDMKPNGAPPTNWESKFGGSAWEFHAESGQYYLHLYDVTQADLNWENEAVRKKVYEMMHFWFEKGIDGFRLDVINVISKDQRFPDDDEGDGRRFYTDGPRVHEFLNEMNREVFSKYDSMTVGEMSSTTIADCIRYTNPESRELDMVFNFHHLKADYPNGEKWALADFDFLKLKKILSEWQTEMNKGGGWNALFWCNHDQPRIVSRYGDDGKYRKKSAKMLATAIHMLQGTPYIYQGEELGMTNPKFDDISLYRDVESLNMYRILKEAGKPEAEIIEILKAKSRDNSRTPVQWNGEENAGFTAGTPWIPVPDNYKEINAEEALNDPDSIFYHYKKLNELRKEFDIITTGDYQLILEDDQELYAYLRNGADEKLLVINNFYGKETEFQLPDDIDIEGYDAKVLISNDTDLPESFKRFTVKPYQSIVYHLAKPC val_WT_idx011394 val +nadph OCC1(O)OC[C@@H](O)[C@@H](O)[C@@H]1O MAPLKLNSRNLSQIAAAGGALVKIPTYQRGRAVKEGIVHIGVGGFHRAHLAVYIDQLMQKHGVNDYAICGVGLQPFDSAMRDALASQDHLYTLIERSAKGSFAHVIGSINSYLFAPDNREAVIAKMAHPDTKIVSLTITESGYYYNENTHELQSEHPDIQFDLDPANEKAPRTTFGFLYAGLTRRYQQGLKPFTVMSCDNMQKNGSITRHMLESFARLRNPEVAEWIAEEGAFPNAMVDRITPQTSETDKTALAEKFGIVDSWPVVTEPFTQWVIEDQFSDGRPPFEKVGVQVVKDVHAVEQFEKHKLRLLNGSHSALGYPGQLAGFQYVHEVMANPLFRKFVWQMMQEEVKPLLPEIPGVDIDEYCNTLIERFTNPTIMDQLPRICLNASGKIPQFIMPSIAEAIWETGPFRRLCFVAAAWFHYIKGVDDRGKPFEVVDPMREELQAKARAGGNDPSELLSIKSLFGDDLRNDERFLREITTAMNDIARDGIMKTLPKYIN val_WT_idx000904 val +penicillin g CN1CC(O)=NC1=N MSKSVFVGELTWKEYEARVAAGDCVLMLPVGALEQHGHHMCMNVDVLLPTAVCKRVAERIGALVMPGLQYGYKSQQKSGGGNHFPGTTSLDGATLTGTVQDIIRELARHGARRLVLMNGHYENSMFIVEGIDLALRELRYAGIQDFKVVVLSYFDFVKDPAVIQQLYPEGFLGWDIEHGGVFETSLMLALYPDLVDLDRVVDHPPATFPPYDVFPVDPARTPAPGTLSSAKTASREKGELILEVCVQGIADAIREEFPPT val_MD_idx007398 val +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAASSTNARLTNPPRLLSKPRLSPTSVANLRFPAADFSTRFFADSSSPRLRSVPFPVVFSDQRRRRSMEPSNVYVASNSTEMEIGSHDIVKNPSLICAPVMADSIDKMVIETSKAHELGADLVEIRLDWLKDFNPLEDLKTIIKKSPLPTLFTYRPKWEGGQYEGDENERRDVLRLAMELGADYIDVELQVASEFIKSIDGKKPGKFKVIVSSHNYQNTPSVEDLDGLVARIQQTGADIVKIATTAVDIADVARMFHITSKAQVPTIGLVMGERGLMSRILCSKFGGYLTFGTLDSSKVSAPGQPTIKDLLDLYNFRRIGPDTKVYGIIGKPVSHSKSPIVHNQAFKSVDFNGVYVHLLVDNLVSFLQAYSSSDFAGFSCTIPHKEAALQCCDEVDPLAKSIGAVNTILRRKSDGKLLGYNTDCIGSISAIEDGLRSSGDPSSVPSSSSPLASKTVVVIGAGGAGKALAYGAKEKGAKVVIANRTYERALELAEAIGGKALSLTDLDNYHPEDGMVLANTTSMGMQPNVEETPISKDALKHYALVFDAVFTPRITRLLREAEESGAITVSGSEMFVRQAYEQFEIFTGLPAPKELYWQIMSKY val_MD_idx002771 val +nadph CCCCC(O)=N[C@H]1CCOC1=O MTVKKLYFIPAGRCMLDHSSVNSALTPGKLLNLPVWCYLLETEEGPILVDTGMPESAVNNEGLFNGTFVEGQILPKMTEEDRIVNILKRVGYEPDDLLYIISSHLHWDHAGGNGAFTNTPIIVQRTEYEAALHREEYMKECILPHLNYKIIEGDYEVVPGVQLLYTPGHSPGHQSLFIETEQSGSVLLTIDASYTKENFEDEVPFAGFDPELALSSIKRLKEVVKKEKPIIFFGHDIEQEKSCRVFPEYI val_MD_idx006689 val +oxaloacetate CCCCCCCCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1 MLIKSFAIESNILKDNPLKDPNVRKVYSIEVGDVTQAPIVIYLSGFFSSSITLLNYDPLSESINEKLDRLHKEGKIKNLIFILPDLFTKLGGNQYINSTAVGMYEDFIIKELIPYLFDIYGKKDVILMGKSSGGYGSIVLAMKYPEIIRGLINHSGDSYFEYVYLPYFPHAIRHIRREGGLNKWLEKYWSKENKKDKDDLNTLNIIAMAAFYSPEGTEIVLPFDLDTGEIIEDVWKRWLEKDPVRLVEKYSENLKKLRLIYLDVGNKDEFRINFGMRILHKKMLRYNVKHEFEEYEGGHFNTSYRYDISISLISKVFNGDNS val_WT_idx010300 val +hydroxyethyl disulfide N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MIMIMASKSSPHDLPDVSGLSIAVLGGTGDQGRGLARRFAMAGHEVILGQRSAERAQAVAAELGEGLPVRGMDNAGAAEAGDVVIVAVPWDGHRALLESLKDVLAGKIVVDCVNPLGFDKRGAYALPVEEGSAAEQAAAILPDSRVVAAFHHVSAVLLLDPEVEKVDLDVLVLGDDREATDVVRALAARIPGVRGVYGGRLRNAHQVEAFTANLISINRRYKAHAGIRITDI val_MD_idx004706 val +benzo[a]pyrene-7,8-diol CC(C)(O/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12)c1csc(=N)[nH]1)C(=O)[O-] MSLNVKQSRIAILFSSCLISISFFSQANTKGIDEIKNLETDFNGRIGVYALDTGSGKSFSYRANERFPLCSSFKGFLAAAVLKGSQDNRLNLNQIVNYNTRSLEFHSPITTKYKDNGMSLGDMAAAALQYSDNGATNIILERYIGGPEGMTKFMRSIGDEDFRLDRWELDLNTAIPGDERDTSTPAAVAKSLKTLALGNILSEHEKETYQTWLKGNTTGAARIRASVPSDWVVGDKTGSCGAYGTANDYAVVWPKNRAPLIISVYTTKNEKEAKHEDKVIAEASRIAIDNLK val_WT_idx003611 val +ethanol O=C([O-])c1ccc[n+]([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c1 MKTFIIGISGVTNSGKTTLAKNLQKHLPNCSVISQDDFFKPESEIETDKNGFLQYDVLEALNMEKMMSAISCWMESARHSVVSTDQESAEEIPILIIEGFLLFNYKPLDTIWNRSYFLTIPYEECKRRRSTRVYQPPDSPGYFDGHVWPMYLKYRQEMQDITWEVVYLDGTKSEEDLFLQVYEDLIQELAKQKCLQVTA val_WT_idx009588 val +nadp+ C=CCc1ccc(O)cc1 MALQKVDISLSTEQLLQAQVHVWNHMYAFANSMSLKCAIQLGIPDILHKHGRPMTLSQLLQSIPINKEKTQCFQRLMRALVNSNFFIEENNSNNQEVCYWLTPASCLLLKEAPLTVTPLVQVVLDPTFTNPWHHMSEWFTHEKHATQFEAANGCTFWEKLANEPSKGRFFDEAMSCDSRLIAHVFTKDYKHVIEGIRTLVDVGGGNGTMAKAIVEAMPTIKCTVIDLPHVVAGLESTDNLNYIGGDMFQSIPSADAILLKSIIHDWDDVEGLKILKKCKDAVVMGGKVIIIDVVVGVNHDIDEVLEDQLHFDMAMMCYFNAKERTMSEWEKLIYDAGFKSYKLTPAFGVRSLIEAYP val_WT_idx002037 val +phosphate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MNDQTQFTERALTILTLAQKLASDHQHPQLQPIHILAAFIETPEDGSVPYLQNLIEKGRYDYDLFKKVVNRNLVRIPQQQPAPAEITPSYALGKVLQDAAKIQKQQKDSFIAQDHILFALFNDSSIQQIFKEAQVDIEAIKQQALELRGNTRIDSRGADTNTPLEYLSKYAIDMTEQARQGKLDPVIGREEEIRSTIRVLARRIKSNPCLIGEPGIGKTAIIEGVAQRIIDDDVPTILQGAKLFSLDLAALTAGAKYKGDFEERFKGVLKEIEESKTLIVLFIDEIHMLMGNGKDDAANILKPALSRGQLKVIGATTNNEYRSIVEKDGAFERRFQKIEVAEPSVRQTVAILRGLQPKYEIHHGVRILDSALVTAAQLAKRYLPYRRLPDSALDLVDISCAGVAVARDSKPEELDSKERQLQLIQVEIKALERDEDADSTTKDRLKLARQKEASLQEELEPLRQRYNEEKHGHEELTQAKKKLDELENKALDAERRYDTATAADLRYFAIPDIKKQIEKLEDQVAEEERRAGANSMIQNVVDSDTISETAARLTGIPVKKLSESENEKLIHMERDLSSEVVGQMDAIKAVSNAVRLSRSGLANPRQPASFLFLGLSGSGKTELAKKVAGFLFNDEDMMIRVDCSELSEKYAVSKLLGTTAGYVGYDEGGFLTNQLQYKPYSVLLFDEVEKAHPDVLTVMLQMLDDGRITSGQGKTIDCSNCIVIMTSNLGAEFINSQQGSKIQESTKNLVMGAVRQHFRPEFLNRISSIVIFNKLSRKAIHKIVDIRLKEIEERFEQNDKHYKLNLTQEAKDFLAKYGYSDDMGARPLNRLIQNEILNKLALRILKNEIKDKETVNVVLKKGKSRDENVPEEAEECLEVLPNHEATIGADTLGDDDNEDSMEIDDDLD val_WT_idx003870 val +beta-d-glucopyranose 1-phosphate O=C([O-])/C=C/c1ccccc1 MAIETIPNDIVYRSKLPDIPIPKHLPLHSYCLHNKNHSSSKPCIIDGATGDIYTFADVELNARRVASGLNKLGIQQGDVIMLLLPNSPAFAFAFLGASFRGAMTTAANPFFTPAEILKQAKASKAKLIITLACYYDKVKDLSSSSDDVHDIKLMCVDSPPDPSCLHFSELLQADENDMPEVDISPDDVVALPYSSGTTGLPKGVMLTHKGLVTSVAQQVDGENPNLYYSTDDVVLCVLPLFHIYSLNSVLLCGLRAGAAILMMNKFEIVSLLGLIDKYKVSIAPIVPPIVLAIAKFPDLDKYDLSSIRVLKCGGAPLGKELEDTVRAKFPNVTLGQGYGMTEAGPVLTMSLAFAKQPFEVKPGGCGTVVRNAELKIVDPESGASLPRNQPGEICIRGDQIMKGYLNDPESTRTTIDKEGWLHTGDIGFIDDDDELFIVDRLKELIKYKGFQVAPAELEALLITHPSVSDAAVVPMKDEAAGEVPVAFVVRSNNSQLTEDEVKQFISKQVVFYKRINRVFFIEAIPKSPSGKILRKDLRAKLAAGFPN val_WT_idx013871 val +(s)-1-aminoethylphosphonic acid N[C@@H](CO)C(=O)O MLDSMIGSDLTIDDVRAAHDRIKPYIHETPILTSSYFNALTGAELFFKCENFQKAGAFKVRGASNAVFGLSDEMAEKGVATHSSGNHALSLSYAAGRRGIPCHVVMPRTAPEAKKAAVRGYGGIITECEPSTTSREAVFAEVQAATGAEFVHPYNDPRVIAGQATCSLEMLSQVENMDAVIAPIGGGGMISGTCLTLSNLAPKIEIYAAEPDQADDAARSFRAGHIIADDAPVTVADGLKVPLKENTWHFVSSFVTDVLTASEQEIIDAMKLTWERMKIVIEPSCAVPMATILRNPEVFRGKRVGVVITGGNVDLDKLPWTLG val_WT_idx013391 val +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=C(O)C(=O)Cc1ccccc1 MARKIGIIGLGNVGAAVAHGLIAQGVADDYVFIDANEAKVKADQIDFQDAMANLEAHGNIVINDWAALADADVVISTLGNIKLQQDTGDRFAELKFTSSMVQSVGTNLKESGFHGVLVVISNPVDVITALFQHVTGFPAHKVIGTGTLLDTARMQRAVGEAFDLDPRSVSGYNLGEHGNSQFVAWSTVRVMGQPIVTLADAGDIDLAAIEEEARKGGFTVLNGKGYTSYGVATSAIRIAKAVMADAHAELVVSNRRDDMGMYLSYPAIIGRDGVLAETTLDLTTDEQEKLLQSRDYIQQRFDEIVDTL val_MD_idx002921 val +d-glyceraldehyde 3-phosphate O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@@H]([C@H](O)CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MTHPDISVDVLVIGAGPTGLGAAKRLNQIDGPSWMIVDSNETPGGLASTDVTPEGFLYDVGGHVIFSHYKYFDDCLDEALPKEDDWYTHQRISYVRCQGQWVPYPFQNNISMLPKEEQVKCIDGMIDAALEARVANTKPKTFDEWIVRMMGTGIADLFMRPYNFKVWAVPTTKMQCAWLGERVAAPNLKAVTTNVILGKTAGNWGPAATFRFPARGGTGGIWIAVANTLPKEKTRFGEKGKVTKVNANNKTVTLQDGTTIGYKKLVSTMAVDFLAEAMNDQELVGLTKQLFYSSTHVIGVGVRGSRPERIGDKCWLYFPEDNCPFYRATIFSNYSPYNQPEASKKLPTMQLADGSRPQSTEAKEGPYWSIMLEVSESSMKPVNQETILADCIQGLVNTEMLKPTDEIVSTYHRRFDHGYPTPTLEREGALTQILPKLQDKDIWSRGRFGSWRYEVGNQDHSFMLGVEAVDNIVNGAVELTLNYPDFVNGRQNTERRLVDGAQVFAKSKAQ val_MD_idx008959 val +dump CC(=O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MIKMSVLHRFYLFFLFTKFFHCYKISYVLKNAKLAPNHAIKNINSLNLLSENKKENYYYCGENKVALVTGAGRGIGREIAKMLAKSVSHVICISRTQKSCDSVVDEIKSFGYESSGYAGDVSKKEEISEVINKILTEHKNVDILVNNAGITRDNLFLRMKNDEWEDVLRTNLNSLFYITQPISKRMINNRYGRIINISSIVGLTGNVGQANYSSSKAGVIGFTKSLAKELASRNITVNAIAPGFISSDMTDKISEQIKKNIISNIPAGRMGTPEEVANLACFLSSDKSGYINGRVFVIDGGLSP val_WT_idx004841 val +amoxicillin O=P([O-])([O-])OP(=O)([O-])[O-] MSKILVFGHQNPDSDAIGSSYAFAYLAREAYGLDTEAVALGEPNEETAFVLDYFGVAAPRVITSAKAEGAEQVILTDHNEFQQSVADIAEVEVYGVVDHHRVANFETANPLYMRLEPVGSASSIVYRMFKEHSVAVSKEIAGLMLSGLISDTLLLKSPTTHPTDKAIAPELAELAGVNLEEYGLAMLKAGGNLASKSAEELIDIDAKTFELNGNNVRVAQVNTVDIAEVLERQAEIEAAIEKAIADNGYSDFVLMITDIINSNSEILAIGSNMDKVEAAFNFVLENNHAFLAGAVSRKKQVVPQLTESFNA val_MD_idx007586 val +nad+ N#Cc1ccccn1 MVEYTNTFKVAAVQAQPVWFDAAKTVDKTVSIIAEAARNGCELVAFPEVFIPGYPYHIWVDSPLAGMAKFAVRYHENSLTMDSPHVQRLLDAARDHNIAVVVGISERDGGSLYMTQLVIDADGQLVARRRKLKPTHVERSVYGEGNGSDISVYDMPFARLGALNCWEHFQTLTKYAMYSMHEQVHVASWPGMSLYQPEVPAFGVDAQLTATRMYALEGQTFVVCTTQVVTPEAHEFFCDNDEQRKLIGRGGGFARIIGPDGRDLATPLAEDEEGILYADIDLSAITLAKQAADPVGHYSRPDVLSLNFNQRHTTPVNTAISTIHATHTLVPQSGALDGVRELNGADEQRALPSTHSDETDRATASI val_WT_idx012264 val +diphosphate C[C@@H]1[C@H](O)C[C@H]2C(C(=O)O)=C[C@@H]3CC(C)(C)C[C@]312 MHLQPSTAVVTGAASGIGFALSARLAQAGARVVMTDIAGDGLAGAVEELAAHGADVTAVVADLTDPAAVQELADTAFGRLGDIDVVCNNAGVVGPVGMPLWSVPLDEMHAVFDVNYWAHVHVARAFVPRLLDSGRPSHLVQTASMSAFVVGAGTASYAASKHADLAAARSLRADLDGTPVRVSVLCPGRVDTPMTRGLVAPRNATGNTTISADEAADAVWNALGSDRFYIFTNADAQTRLGDQFNDVWRHLAREKYWTESSSPSVNSSRP val_WT_idx005581 val +nadp+ Oc1ccc(CC2NCCc3cc(O)c(O)cc32)cc1 METVSKIDQQNQAKIWKQIYGFAESLVLKCAVQLEIAETLHNNVKPMSLSELASKLPVAQPVNEDRLFRIMRYLVHMELFKIDATTQKYSLAPPAKYLLRGWEKSMVDSILCINDKDFLAPWHHLGDGLTGNCDAFEKALGKSIWVYMSVNPEKNQLFNAAMACDTRLVTSALANECKSIFSDGISTLVDVGGGTGTAVKAISKAFPDIKCTIYDLPHVIADSPEIPNITKISGDMFKSIPSADAIFMKCILHDWNDDECIQILKRCKEALPKGGKVIIVDVVIDMDSTHPYAKIRLTLDLDMMLNTGGKERTKEEWKTLFDAAGFASHKVTQISAVQSVIEAYPY val_WT_idx002033 val +pyruvate N[C@@H](Cc1ccc(O)cc1)C(=O)O MAGNGPIVKDDPLNWGAAAAELTGSHFDEVKRMVAQFREPVIKIEGASLRVGQVAAVAQAKDVSGVAVELDEEARPRVKASSEWILNCLAHGGDIYGVTTGFGGTSHRRTKDGPALQVELLRHLNAGIFGTGTDGHTLPSEVTRAAMLVRINTLLQGYSGIRFEILEAITKLINTGVTPCLPLRGTITASGDLVPLSYIAGLITGRPNAQAVAPDGRKVDAAEAFKIAGIEGGFFKLNPKEGLAIVNGTSVGSALAATVLYDCNVLAVLSEVLSAVFCEVMNGKPEYTDHLTHKLKHHPGSIEAAAIMEHILAGSSFMSHAKKVNEMDPLLKPKQDRYALRTSPQWLGPQIEVIRAATKSIEREVNSVNDNPVIDVHRGKALHGGNFQGTPIGVSMDNTRLAIANIGKLMFAQFSELVNEFYNNGLTSNLAGSRNPSLDYGFKGTEIAMASYCSELQYLANPITNHVQSAEQHNQDVNSLGLVSARKTAEAVDILKLMSSTYMVALCQAVDLRHLEENIKSSVKNCVTQVAKKVLTMNPTGDLSSARFSEKNLLTAIDREAVFTYADDPCSANYPLMQKLRAVLVDHALTSGDAEREPSVFSKITKFEEELRSALPREIEAARVAVADGTAPIANRIKESRSFPVYRFVREELGCVYLTGEKLKSPGEECNKVFIGISQGKLIDPMLECLKEWNGEPLPIN val_WT_idx013224 val +benzyl alcohol OC[C@@H](O)C(O)[C@@H](O)CO MSPVSDPKKNNSFVLQKQDEISFEDRPVPVAGPGQVIVNIKATGICGSDVHYWTHGRIGHFVCNGPMVLGHESAGIVTSLGEGVIDLKVGDRVALEPGVPCGRCEMCKIGKYNLCPDMAFAATPPYDGTLCDYYRHSADFCYKLPDNVSLEEGALIEPLSVGIHAARRGEVRLGDRVFVFGAGPVGLLTAAAARAAGASHITMAAISESRLKFAKSYIADETVHMTSKPPRDVDTNEFAKAEAEKLFQSGITPANVVFDCTGVEVCVQMSVYLVKNNGKIILVGMGASVQSISVADVSAREVDVRGVMRYCNTYPTAIEVLASEKVDLKSLITHRYKFEDSIKAFQHVKEGREGTIKVVITNE val_MD_idx003244 val +nad+ OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MCDIMEIKKFIETIKGTKLFTAYNTNVDAIKYLKDEDVQKLVDEFNHKDIIERMEEYPRIIEEPLDFVARLVHSIKTGKPAEVPIKDDKKLHEWFDRIKYDEERMGGQAGIVSNLMATLQIDKIIVYTPFLSKKQAEMFVDYDNLLYPLVENGNLVLKKVREAYRDDPIKINRIFEFKKGLKFKLNGEEITAKQSTRFIVASRPEALRIEIKDDVRKFLPKIGEAVDCAFLSGYQAIKEEYRDGKTAKYYFERAEEDIKLLKKNKNIKTHLEFASISNIEIRKMVVDYILSNVESVGMDETEIANVLHILGYDELSNNILKDSFIEDVIEGAKILLDKFKNLEVVQVHTIYYILFVCRADNPLSKEELEECLEFSTILASTKAKLGNIRAIDDLHEGLKIPHNKYGDLLKEIAEKFNDNNYKIALSPSRYVEKPKSTVGLGDTISSGAFVYYVSLLNKKRMS val_WT_idx009548 val +shikimate CCCCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MAAGFGRCCRVLRSISRFHWRSQHTKANRQREPGLGFSFEFTEQQKEFQATARKFAREEIIPVAAEYDKTGEYPVPLIRRAWELGLMNTHIPENCGGLGLGTFDACLISEELAYGCTGVQTAIEGNSLGQMPIIIAGNDQQKKKYLGRMTEEPLMCAYCVTEPGAGSDVAGIKTKAEKKGDEYIINGQKMWITNGGKANWYFLLARSDPDPKAPANKAFTGFIVEADTPGIQIGRKELNMGQRCSDTRGIVFEDVKVPKENVLIGDGAGFKVAMGAFDKTRPVVAAGAVGLAQRALDEATKYALERKTFGKLLVEHQAISFMLAEMAMKVELARMSYQRAAWEVDSGRRNTYYASIAKAFAGDIANQLATDAVQILGGNGFNTEYPVEKLMRDAKIYQIYEGTSQIQRLIVAREHIDKYKN val_WT_idx001717 val +(1r)-(-)-camphorquinone CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C=C(\C)CC/C=C(\C)CCC=C(C)C MAEQLVEAPAYARTLDRAVEYLLSCQKDEGYWWGPLLSNVTMEAEYVLLCHILDRVDRDRMEKIRRYLLHEQREDGTWALYPGGPPDLDTTIEAYVALKYIGMSRDEEPMQKALRFIQSQGGIESSRVFTRMALALVGEYPWEKVPMVPPEIMFLGKRMPLNIYEFGSWARATVVALSIVMSRQPVFPLPERARVPELYETDVPPRRRGAKGGGGWIFDALDRALHGYQKLSVHPFRRAAEIRALDWLLERQAGDGSWGGIQPPWFYALIALKILDMTQHPAFIKGWEGLELYGVELDYGGWMFQASISPVWDTGLAVLALRAAGLPADHDRLVKAGEWLLDRQITVPGDWAVKRPNLKPGGFAFQFDNVYYPDVDDTAVVVWALNTLRLPDERRRRDAMTKGFRWIVGMQSSNGGWGAYDVDNTSDLPNHIPFCDFGEVTDPPSEDVTAHVLECFGSFGYDDAWKVIRRAVEYLKREQKPDGSWFGRWGVNYLYGTGAVVSALKAVGIDTREPYIQKALDWVEQHQNPDGGWGEDCRSYEDPAYAGKGASTPSQTAWALMALIAGGRAESEAARRGVQYLVETQRPDGGWDEPYYTGTGFPGDFYLGYTMYRHVFPTLALGRYKQAIERR val_MD_idx002358 val +piperacillin Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2OC(O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O MESQEPTESSQNGKQYIISEELISEGKWVKLEKTTYMDPTGKTRTWESVKRTTRKEQTADGVAVIPVLQRTLHYECIVLVKQFRPPMGGYCIEFPAGLIDDGETPEAAALRELEQETGYKGDIAECSPAVCMDPGLSNCTIHIVTVTINGDDAENARPKPKPGDGEFVEVISLPKNDLLQRLDALVAEEHLTVDARVYSYALALKHANAKPFEVPFLKF val_MD_idx007595 val +anthranilate CN(C)c1ccc(N=Nc2ccccc2C(=O)O)cc1 MSKLLVVKAHPLTKEESGSVRALETFLASYRETNPSDEIEILDVYAPETNMPEIDEELLSAWGALRAGAAFETLSENQQQKVARFNELTDQFLSADKVVIANPMWNLNVPTRLKAWVDTINVAGKTFQYTAEGPKPLTSGKKALHIQSNGGFYEGKDFASQYIKAILNFIGVDQVDGLFIEGIDHFPDRAEELLNTAMTKATEYGKTF val_MD_idx004789 val +2-oxoglutarate O=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O MNINEILKKLINKSDLEINEAEELAKAIIRGEVPEELVSAILVALRDKGESKNEIVGFARAMRELAIKIDVPNAIDTAGTGGGGLGTVNVSTASAILLSLVNPVAKHGSRAVSGKSGSADVLEALGYNIIVPPERAKELVNKTNFVFLSAQYYHPAMKNVANVRKTLGIRTIFNILGPLTNPANAKYQLMGVFSKDHLDLLSKSAYELDFNKIILVYGEPGIDEVSPIGNTFMKIVSKRGIEEVKLNVTDFGISPIPIEKLIVNSAEDSAIKIVRAFLGKDEHVAEFIKINTAVALFALDRVGDFREGYEYADHLIEKSLDKLNEIISMNGDVTKLKTIVVKSSG val_MD_idx005484 val +n-(3-oxohexanoyl)-l-homoserine lactone Cc1ccc([O-])c(C(=O)O)c1 MQNEKLDHESVTQAMQPKDTPELRALYKSFEEESIIPLWTQLGDLMPIHPKSKAVPHVWKWSTLLRLARKSGELVPVGRGGERRALGLANPGLGGNAYISPTMWAGIQYLGPRETAPEHRHSQNAFRFVVEGEGVWTVVNGDPVRMSRGDLLLTPGWCFHGHHNDTDQPMAWIDGLDIPFSQQMDVGFFEFGSDRVTDYATPNFSRGERLWCHPGLRPLSGLQNTVASPIGAYRWEFTDRALTEQLLLEDEGQPATVAPGHAAIRYVNPTTGGDVMPTLRCEFHRLRAGTETATRNEVGSTVFQVFEGAGAVVMNGETTKLEKGDMFVVPSWVPWSLQAETQFDLFRFSDAPIMEALSFMRTKIEGQK val_WT_idx006586 val +glyceraldehyde N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MATSLSADSPQQLSSLSTQQTTLLLLFSVLAAVHLGQWLLRQWQRKPWSSPPGPFPWPLIGNAAAVGQASHLYFARLARRYGDVFQIRLGSCPVVVLNGESAIHQALVQQGSIFADRPPFASFRVVSGGRSLAFGHYSEHWKTQRRSAYSTMRAFSTRHPRSRGLLEGHALAEARELVAVLVRRCAGGAFLDPTQPVIVAVANVMSAVCFGCRYNHDDAEFLELLSHNEEFGRTVGAGSLVDVLPWLQLFPNPVRTTFRKFEQLNRNFSNFVLDKFLRHRESLVPGAAPRDMTDAFILSAEKKASGAPGDDSSGLDLEDVPATITDIFGASQDTLSTALLWLLILFTRYPDVQARVQAELDQVVGRDRLPCMSDQPNLPYVMAFLYESMRFSSFLPVTIPHATTANTFVLGYYIPKNTVVFVNQWSVNHDPAKWPNPEDFDPARFLDKDGFINKALASSVMIFSVGKRRCIGEELSKMLLFLFISILAHQCNFKANQNESSNMSFSYGLTIKPKSFRIHVSLRESMELLDNAVKKLQTEEGCK val_WT_idx001375 val +1,4-dihydroxy-2-naphthoic acid CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O MTQQPFQLPHFYLPHPARLNPHLDEARAHSTTWAREMGMLEGSGVWEQSDLEAHDYGLLCAYTHPDCDGPALSLITDWYVWVFFFDDHFLEKYKRSQDRLAGKAHLDRLPLFMPLDDAAGMPEPRNPVEAGLADLWTRTVPAMSADWRRRFAVATEHLLNESMWELSNINEGRVANPVEYIEMRRKVGGAPWSAGLVEYATAEVPAAVAGTRPLRVLMETFSDAVHLRNDLFSYQREVEDEGELSNGVLVLETFFGCTTQEAADLVNDVLTSRLHQFEHTAFTEVPAVALEKGLTPLEVAAVGAYTKGLQDWQSGGHEWHMRSSRYMNKGERPLAGWQALTGPGTSAADVGALLADAVAQRARSYTYVPFQKVGPSVIPDIRMPYPLELSPALDGARRHLSEWCREMGILSEGVWDEDKLESCDLPLCAAGLDPDATQDQLDLASGWLAFGTYGDDYYPLVYGHRRDLAAARLTTTRLSDCMPLDGEPVPPPGNAMERSLIDLWVRTTAGMTPEERRPLKKAVDDMTEAWLWELSNQIQNRVPDPVDYLEMRRATFGSDLTLGLCRAGHGPAVPPEVYRSGPVRSLENAAIDYACLLNDVFSYQKEIEYEGEIHNAVLVVQNFFGVDYPAALGVVQDLMNQRMRQFEHVVAHELPVVYDDFQLSEEARTVMRGYVTDLQNWMAGILNWHRNVPRYKAEYLAGRTHGFLPDRIPAPPVPRSSPALTH val_WT_idx013129 val +l-glutamine N[C@@H](CS)C(=O)O MMFLRNHNSVGGAIRTAVVLQDLQFIVSNKSSALTGAVSSVHRQQIRTMSSTSNETMHNKFDLPKRYQGSTKSVWVEYIQLAAQYKPLNLGQGFPDYHAPKYALDALAAAANSPDPLANQYTRGFGHPRLVQALSKLYSQLVDRTINPMTEVLVTVGAYEALYATIQGHVDEGDEVIIIEPFFDCYEPMVKAAGGIPRFIPLKPNKTGGTISSADWVLDNNELEALFNEKTKMIIINTPHNPLGKVMDRAELEVVANLCKKWNVLCVSDEVYEHMVFEPFEHIRICTLPGMWERTITIGSAGKTFSLTGWKIGWAYGPEALLKNLQMVHQNCVYTCATPIQEAIAVGFETELKRLKSPECYFNSISGELMAKRDYMASFLAEVGMNPTVPQGGYFMVADWSSLDSKVDLTQETDARKDYRFTKWMTKSVGLQGIPPSAFYSEPNKHLGEDFVRYCFFKKDENLQKAAEILRKWKGSS val_WT_idx009450 val +h2o2 OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O MRIGNLNVEIEFIADNIVRVLYYYGREAIVDNSLVVLPNLEKLSIKGESTGPSIISFSSESLSVDINTSNGELIMKDNKGGIVVKEKRRDLKFNEELSTYNVEQEFELSEGERVYGLGQHAGGNGLGQSSAYKLDYSGLSTTLSQRNTDIGIPFIVSSKGYGILWDNYSLGSISLRRNKLKVWFEAGKKIDYYVIYGDSIDDVIKGYRKLTGDAPLLPKWAYGYWQSKERYKSQDEITSVVKEFRERKIPLDVIVLDWRYWGKYGWNAFKFDETDFPRPKDMVEEIHKMGAKLAISIWPTFGKETEVFKDMESKGCIILGTTAFNPFKDECRELFWSYVKGFYDLGIDAYWLDASEPETGLGLVFFSPIHDVDLEIGKGYEYLNAYPLMETKAVYEGQRRISNKRVVILTRSAFAGQQRHSAISWSGDVLGDWATLRAQIPAGLNFSISGIPYWTTDTGGFFSGNPETKAYAEIFVRWFQWSTFCPILRVHGTIFPKEPWRFPREYQEVILKYIRLRYKLLPYIYSLAWMTYSIGYTIMRPLVMDFRDDQNVYDFDEQYMFGPYILISPVTLPSIIEKEVYLPSKEYWYDFWTGEKLEGGRMMDVKVTLDTIPLFVRSGAVLPLLGKNVNNAEEYWDVIDLRVYPGKNGYFELYDDDGITYEYEKGKYYIIPITWDEDKQELTIGKKRGELEMSKKIIKIIWVEKGKGIEHTKPDVEIEYNGKETITVKRG val_WT_idx003171 val +2-chloro-1-phenyl-1-propanone CC(C)C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MSANFTDKNGRQSKGVLLLRTLAMPSDTNANGDIFGGWIMSQMDMGGAILAKEIAHGRVVTVAVESMNFIKPISVGDVVCCYGQCLKVGRSSIKIKVEVWVKKVASEPIGERYCVTDAVFTFVAVDNNGRSRTIPRENNQELEKALALISEQPL val_WT_idx010674 val +cholesterol CC1(C)S[C@@H]2[C@H](N=C(O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O MFKTTLCALLITASCSTFAAPQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWGYADIAKKQPVTQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNGITLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANSSIGLFGALAVKPSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGYREGKAVHVSPGALDAEAYGVKSTIEDMARWVQSNLKPLDINEKTLQQGIQLAQSRYWQTGDMYQGLGWEMLDWPVNPDSIINGSDNKIALAARPVKAITPPTPAVRASWVHKTGATGGFGSYVAFIPEKELGIVMLANKNYPNPARVDAAWQILNALQ val_WT_idx003720 val +nadph [Co+2] MKVFNKKVAIIGTGFVGTSIAYSMINQGIANELILVDIDKAKSEGEAIDLLDGVSWGQENVNVWAGDYQDCQDADIVVITAGANQKPGQSRLDLVSINAEIMKTIVNNIMKSGFDGILVIASNPVDVLTYVAWQASGLPVSRVIGTGTTLDTTRFRKELSQRLAIDPRNVHGYIIGEHGDSEVAVWSHTMIGTKPILEIVDTTERLTSDDLPIISDKVKNTAYEIIDRKQATYYGIGMSTARIVKAILNNEQAILPVSAYLDGQYGQQDVFTGIPAVVGNQGVTDIIELNLNAAEKELFQKSVTQLKQVMASLQPNA val_WT_idx000612 val +nad+ CC(=O)C(=O)[O-] MASLLLTSSSMITTSCRSMVLRSGLPIGSSFPSLRLTRPYDKATLFVSCCSAESKKVATSATDLKPIMERRPEYIPNKLPHKNYVRVLDTTLRDGEQSPGAALTPPQKLEIARQLAKLRVDIMEVGFPVSSEEEFEAIKTIAKTVGNEVDEETGYVPVICGIARCKKRDIEATWEALKYAKRPRVMLFTSTSEIHMKYKLKKTKEEVIEMAVNSVKYAKSLGFKDIQFGCEDGGRTEKDFICKILGESIKAGATTVGFADTVGINMPQEFGELVAYVIENTPGADDIVFAIHCHNDLGVATANTISGICAGARQVEVTINGIGERSGNAPLEEVVMALKCRGESLMDGVYTKIDSRQIMATSKMVQEHTGMYVQPHKPIVGDNCFVHESGIHQDGILKNRSTYEILSPEDVGIVKSENSGIVLGKLSGRHAVKDRLKELGYEISDEKFNDIFSRYRELTKDKKRITDADLKALVVNGAEISSEKLNSKGINDLMSSPQISAVV val_WT_idx008609 val +2-phenylcyclohexanone N=C(O)c1cccnc1 MVQVPEIPKVETVELPAKETALIVVDMQNDFAHPKGALFVPDAPQSVPAIRLLLERARQAGAKVVYTQDWHREDDPEFQIWPRHAVAGTWGAEILEELKPEPEDLVIRKVRYDAFYGTPLDHYLHLFGVKHVVVTGTVANICVLHTAGSAALRWYNVVLPEDATSALTPFDLEATLRQVTFLYQGKVTRAEGVRFV val_WT_idx011677 val +guaiacol COc1cc(O)c2c(=O)c(O)c(-c3ccc(O)c(O)c3)oc2c1 MEDIIKTLPQHTCSFLKHRFTLYKYKDAWNHQEFLEGRILSEQKFKAHPNDVFLASYPKSGTTWLKALAFAIITREKFDDSTSPLLTTMPHDCIPLLEKDLEKIQENQRNSLYTPISTHFHYKSLPESARTSNCKIVYIYRNMKDVIVSYYHFLRQIVKLSVEEAPFEEAFDEFCQGISSCGPYWEHIKGYWKASLEKPEIFLFLKYEDMKKDPVPSVKKLADFIGHPFTPKEEEAGVIEDIVKLCSFEKLSSLEVNKSGMHRPEEAHSIENRLYFRKGKDGDWKNYFTDEMTQKIDKLIDEKLGATGLVLK val_WT_idx002909 val +l-lysine C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]12CCC[C@@](C)(C(=O)O1)[C@H]2[C@@H]3C(=O)O MESSRSLEHVLSMQGGEDDASYVKNCYGPAARLALSKPMLTTAINSIKLTEGCSSHLKIADLGCAIGDNTFSTVETVVEVLGKKLAVIDGGTEPEMEFEVFFSDLSSNDFNALFRSLDEKVNGSSRKYFAAGVPGSFYKRLFPKGELHVVVTMSALQWLSQVPEKVMEKGSKSWNKGGVWIEGAEKEVVEAYAEQADKDLVEFLKCRKEEIVVGGVLFMLMGGRPSGSVNQIGDPDSSLKHPFTTLMDQAWQDLVDEGLIEEEKRDGFNIPVYFRTTEEIAAAIDRCGGFKIEKTENLIIADHMNGKQEELMKDPDSYGRDRANYAQAGLKPIVQAYLGPDLTHKLFKRYAVRAAADKEILNNCFYHMIAVSAVRV val_WT_idx008087 val +atp Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C MDIWYGTAAVPKDLDNSAVTIGVFDGVHRGHQKLINATVEKAREVGAKAIMVTFDPHPVSVFLPRRAPLGITTLAERFALAESFGIDGVLVIDFTRELSGTSPEKYVEFLLEDTLHASHVVVGANFTFGENAAGTADSLRQICQSRLTVDVIDLLDDEGVRISATTVREFLSEGDVARANWALGRHFYVTGPVVRGAGRGGKELGFPTANQYFHDTVALPADGVYAGWLTILPTEAPVSGNMEPEVAYAAAISVGTNPTFGDEQRSVESFVLDRDADLYGHDVKVEFVDHVRAMEKFDSVEQLLEVMAKDVQKTRTLLAQDVQAHKMAPETYFLQAES val_MD_idx006064 val +n,n'-diacetylchitobiose CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MSVSEANGTETIKPPMNGNPYGPNPSDFLSRVNNFSIIESTLREGEQFANAFFDTEKKIQIAKALDNFGVDYIQLTSPVASEQSRQDCEAICKLGLKCKILTHIRCHMDDARVAVETGVDGVDVVIGTSQYLRKYSHGKDMTYIIDSATEVINFVKSKGIEVRFSSEDSFRSDLVDLLSLYKAVDKIGVNRVGIADTVGCATPRQVYDLIRTLRGVVSCDIECHFHNDTGMAIANAYCALEAGATHIDTSILGIGERNGITPLGALLARMYVTDREYITHKYKLNQLRELENLVADAVEVQIPFNNYITGMCAFTHKAGIHAKAILANPSTYEILKPEDFGMSRYVHVGSRLTGWNAIKSRAEQLNLHLTDAQAKELTVRIKKLADVRTLAMDDVDRVLREYHADLSDADRITKEASA val_MD_idx005195 val +glycine O=C(O)[C@H]1CCCN1 MSLKSDFTIDVIDTHTEGEPTRIMFWNNIPKNLRDALSVRKYFIDHYDYIRKILLLEPRGHKDQFGAILLPPVNPDSDYTVIYPTTESYLDMCGHATIGVSTALVALGYVPFEGNEKTLVYDTVAGTVKAMVKIENGEPVSVSIVDVKSYFVKKIKVNVNGKNVDVNISYGGNFYAIVNSKDLGVDVEPEYIDDLLAYGKIIREKAYETLKELYPENRKNLEPLAMITDNNHDYRAIVTFAGNSFDRSPCGTGTAARAAFLVHEGKLKLDGSYVNESILRTKFECRIISWEKVNDTIAIIPEITGRAWVTQLCKIIVDPSDPLKHGFLVQ val_WT_idx013418 val +pyridine-3-aldehyde Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVGHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV val_MD_idx001443 val +cephalothin O=C([O-])C(=O)c1ccccc1 MSYTVGTYLAERLVQIGLKHHFAVAGDYNLVLLDNLLLNKNMEQVYCCNELNCGFSAEGYARAKGAAAAVVTYSVGALSAFDAIGGAYAENLPVILISGAPNNNDHAAGHVLHHALGKTDYHYQLEMAKNITAAAEAIYTPEEAPAKIDHVIKTALREKKPVYLEIACNIASMPCAAPGPASALFNDEASDEASLNAAVEETLKFIANRDKVAVLVGSKLRAAGAEEAAVKFADALGGAVATMAAAKSFFPEENPHYIGTSWGEVSYPGVEKTMKEADAVIALAPVFNDYSTTGWTDIPDPKKLVLAEPRSVVVNGIRFPSVHLKDYLTRLAQKVSKKTGALDFFKSLNAGELKKAAPADPSAPLVNAEIARQVEALLTPNTTVIAETGDSWFNAQRMKLPNGARVEYEMQWGHIGWSVPAAFGYAVGAPERRNILMVGDGSFQLTAQEVAQMVRLKLPVIIFLINNYGYTAEVMIHDGPYNNIKNWDYAGLMEVFNGNGGYDSGAGKGLKAKTGGELAEAIKVALANTDGPTLIECFIGREDCTEELVKWGKRVAAANSRKPVNKLL val_MD_idx007786 val +p-tosyl-l-arginine methyl ester O=c1nc(O)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O MEKRKIILDCDPGHDDAIAIMMAAKHPAIDLLGITIVAGNQTLDKTLINGLNVCQKLEINVPVYAGMPQPIMRQQIVADNIHGETGLDGPVFEPLTRQAESTHAVKYIIDTLMASDGDITLVPVGPLSNIAVAMRMQPAILPKIREIVLMGGAYGTGNFTPSAEFNIFADPEAARVVFTSGVPLVMMGLDLTNQTVCTPDVIARMERAGGPAGELFSDIMNFTLKTAFENYGLAGGPVHDATCIGYLINPDGIKTQEMYVEVDVNSGPCYGRTVCDELGVLGKPANTKVGITIDTDWFWGLVEECVRGYIKTH val_MD_idx007173 val +ceftazidime Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O MVVKAAGLVIYRKLAGKIEFLLLQASYPPHHWTPPKGHVDPGEDEWQAAIRETKEEANITKEQLTIHEDCHETLFAEAKGKPKSVKYWLAKLNNPDDVQLSHEHQNWKWCELEDAIKIADYAEMGSLLRKFSAFLAGF val_MD_idx007659 val +l-tryptophan Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O MNTGEMKINWVSRYMPLLNKIAEEYSREKPLSGFTVGMSIHLEAKTAYLAITLSKLGAKVVITGSNPLSTQDDVAEALRSKGITVYARRTHDESIYRENLMKVLDERPDFIIDDGGDLTVISHTEREEVLENLKGVSEETTTGVRRLKALEETGKLRVPVIAVNDSKMKYLFDNRYGTGQSTWDAIMRNTNLLVAGKNVVVAGYGWCGRGIALRAAGLGARVIVTEVDPVKAVEAIMDGFTVMPMKEAVKIADFVITASGNTDVLSKEDILSLKDGAVLANAGHFNVEIPVRVLEEIAVEKFEARPNVTGYTLENGKTVFLLAEGRLVNLAAGDGHPVEIMDLSFALQIFAVLYLLENHRKMSPKVYMLPDEIDERVARMKLDSLGVKIDELTEKQRRYLRSWQ val_WT_idx003346 val +l-leucine OC[C@@H](O)[C@@H](O)[C@H](O)[C@@H](O)CO MYMEKLRLDGRTAVVTGGAQNIGLACVTALAEAGARVVIADLDEAMAAQSAEELCAEGLDVRSIRMDVTSMENVQAAIKTLHEQEGHLDILVACAGICISEVKAEDMTEGQWLKQVDINLNGMFRCCQAVGRIMLEQKKGAIVAIGSMSGQIVNRPQQQAAYNASKAGVHQYIRSLAAEWAPHGIRANAVAPTYIETTLTRFGMEKPELYDAWIAGTPMGRVGQPDEVASVVHFLASDAASLMTGSIVNVDAGFTVW val_WT_idx005497 val +dimethylglyoxal Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSQDENIVKAVEESAEPAQVILGEDGKPLSKKALKKLQKEQEKQRKKEERALQLEAEREAREKKAAAEDTAKDNYGKLPLIQSRDSDRTGQKRVKFVDLDEAKDSDKEVLFRARVHNTRQQGATLAFLTLRQQASLIQGLVKANKEGTISKNMVKWAGSLNLESIVLVRGIVKKVDEPIKSATVQNLEIHITKIYTISETPEALPILLEDASRSEAEAEAAGLPVVNLDTRLDYRVIDLRTVTNQAIFRIQAGVCELFREYLATKKFTEVHTPKLLGAPSEGGSSVFEVTYFKGKAYLAQSPQFNKEQLIVADFERVYEIGPVFRAENSNTHRHMTEFTGLDMEMAFEEHYHEVLDTLSELFVFIFSELPKRFAHEIELVRKQYPVEEFKLPKDGKMVRLTYKEGIEMLRAAGKEIGDFEDLSTENEKFLGKLVRDKYDTDFYILDKFPLEIRPFYTMPDPANPKYSNSYDFFMRGEEILSGAQRIHDHALLQERMKAHGLSPEDPGLKDYCDGFSYGCPPHAGGGIGLERVVMFYLDLKNIRRASLFPRDPKRLRP val_MD_idx002388 val +udpglucose CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O MADTFTQRYALVTGANKGIGLEICRQLASKGIVVILASRDEKRGLEARERLLKESRSISDGDVVFHQLDVVDPASVVVVADFIKTKFGRLDILVNNAGVGGVEIEGDISVFQEYAEANLNIIAAKGAQAHPFHPKTNGKMIETLKDAKECIETNYYGTKRVTEALIPLLQKSDSPTIVNVSSALSTLLLQPNEWAKGVFSSEDSSLNEEKVEEVLHEFHKDFIDGKLQQNNWPPNFAAYKVSKEAVNAYTRIIARKYPSFCINSVCPGFVRTDICYSLGQLSEAEGAEAPVKLALLPRGGPSGSFFFREEALSLY val_WT_idx005144 val +phosphate [Mn+2] MSTGEAIPRVAVVVFILNGNSILLGRRRSSIGNSTFALPGGHLEFGESFEECAAREVMEETGLKIEKMKLLTVTNNVFKEAPTPSHYVSVSIRAVLVDPSQEPKNMEPEKCEGWDWYDWENLPKPLFWPLEKLFGSGFNPFTHGGGD val_WT_idx003865 val +3-phospho-d-glycerate Cc1ccc(O)c(N)c1 MSKTQEFRPLTLPPKLSLSDFNEFIQDIIRIVGSENVEVISSKDQIVDGSYMKPTHTHDPHHVMDQDYFLASAIVAPRNVADVQSIVGLANKFSFPLWPISIGRNSGYGGAAPRVSGSVVLDMGKNMNRVLEVNVEGAYCVVEPGVTYHDLHNYLEANNLRDKLWLDVPDLGGGSVLGNAVERGVGYTPYGDHWMMHSGMEVVLANGELLRTGMGALPDPKRPETMGLKPEDQPWSKIAHLFPYGFGPYIDGLFSQSNMGIVTKIGIWLMPNPRGYQSYLITLPKDGDLKQAVDIIRPLRLGMALQNVPTIRHILLDAAVLGDKRSYSSRTEPLSDEELDKIAKQLNLGRWNFYGALYGPEPIRRVLWETIKDAFSAIPGVKFYFPEDTPENSVLRVRDKTMQGIPTYDELKWIDWLPNGAHLFFSPIAKVSGEDAMMQYAVTKKRCQEAGLDFIGTFTVGMREMHHIVCIVFNKKDLIQKRKVQWLMRTLIDDCAANGWGEYRTHLAFMDQIMETYNWNNSSFLRFNEVLKNAVDPNGIIAPGKSGVWPSQYSHVTWKL val_WT_idx006100 val +l-tryptophan O=C(O)[C@H](O)COP(=O)(O)O MAKVSLEKDKIKFLLVEGVHQKALESLRAAGYTNIEFHKGALDDEQLKESIRDAHFIGLRSRTHLTEDVINAAEKLVAIGCFCIGTNQVDLDAAAKRGIPVFNAPFSNTRSVAELVIGELLLLLRGVPEANAKAHRGVWNKLAAVSFEARGKKLGIIGYGHIGTQLGILAESLGMYVYFYDIENKLPLGNATQVQHLSDLLNMSDVVSLHVPENPSTKNMMGAKEISLMKPGSLLINASRGTVVDIPALCDALASKHLAGAAIDVFPTEPATNSDPFTSPLCEFDNVLLTPHIGGSTQEAQENIGLEVAGKLIKYSDNGSTLSAVNFPEVSLPLHGGRRLMHIHENRPGVLTALNKIFAEQGVNIAAQYLQTSAQMGYVVIDIEADEDVAEKALQAMKAIPGTIRARLLY val_MD_idx003263 val +l-xylulose N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MWVCSTLWRVRTPARQWRGLLPASGCHGPAASSYSASAEPARVRALVYGHHGDPAKVVELKNLELAAVRGSDVRVKMLAAPINPSDINMIQGNYGFLPELPAVGGNEGVAQVVAVGSNVTGLKPGDWVMPANAGLGTWRTEAVFSEEALIQVPSDIPLQSAATLGVNPCTAYRMLMDFEQLQPGDSVIQNASNSGVGQAVIQIAAALGLRTINVVRDRPDIQKLSDRLKSLGAEHVITEEELRRPEMKNFFKDMPQPRLALNCVGGKSSTELLRQLARGGTMVTYGGMAKQPVVASVSLLIFKDLKLRGFWLSQWKKDHSPDQFKELILTLCDLIRRGQLTAPACSQVPLQDYQSALEASMKPFISSKQILTM val_MD_idx000662 val +palmitoyl-coa COc1cc(/C=C/C=O)cc(OC)c1O MAAKSCQDGHPAEAFGWAARDHSGVLSPFKFSRRATGEKDVAIKVLFCGICHSDLHMIKNEWGISSYPVVPGHEIVGQVTGVGSKVEKFKVGDKVGVGYMVGSCQSCDSCHDDLENYCPETIVTSGGKYHDGATTYGGFSDIMVADEHYVIRIPENLPLDAGAPLLCAGITVYSPLKYYGLDKPGMHVGVVGLGGLGHVAVKFAKAMGIKVTVISTSPKKKQEALEHLGAHSFLVSRDPDQMQAAMGTMDGIIDTVSTMHPLFPLIGLLKTQGKLVLVGAPEKPLELPVFPLITGRKIVGGSSIGGIKETQEMIDFAAKNDITADVEVIPMDYVNTALERLSKSDVRYRFVIDIGNTLKI val_WT_idx005047 val +nitrocefin N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O MNASEFRRRGKEMVDYMANYMEGIEGRQVYPDVEPGYLRPLIPAAAPQEPDTFEDIINDVEKIIMPGVTHWHSPYFFAYFPTASSYPAMLADMLCGAIGCIGFSWAASPACTELETVMMDWLGKMLELPKAFLNEKAGEGGGVIQGSASEATLVALLAARTKVIHRLQAASPELTQAAIMEKLVAYSSDQAHSSVERAGLIGGVKLKAIPSDGNFAMRASALQEALERDKAAGLIPFFMVATLGTTTCCSFDNLLEVGPICNKEDIWLHVDAAYAGSAFICPEFRHLLNGVEFADSFNFNPHAWLLVNFDCSAMWVKKRTDLTGAFRLDPTYLKHSHQDSGLITDYRHWQIPLGRRFRSLKMWFVFRMYGVKGLQAYIRKHVQLSHEFESLVRQDPRFEICVEVILGLVCFRLKGSNKVNEALLQRINSAKKIHLVPCHLRDKFVLRFAICSRTVESAHVQRAWEHIKELAADVLRAERE val_MD_idx007854 val +h-gln-gly-oh OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O MLSLRPYEFWFVTGSQHLYGEEALKQVEEHSMMIVNELNQDSVFPFPLVFKSVVTTPEEIRRVCLEANASEQCAGVITWMHTFSPAKMWIGGLLELRKPLLHLHTQFNRDIPWDSIDMDFMNLNQSAHGDREYGFIGARMGVARKVVVGHWEDPEVRERLAKWMRTAVAFAESRDLKVARFGDNMREVAVTEGDKVGAQIQFGWSVNGYGIGDLVQYIRDVSEQKVNELLDEYEELYDIVPAGRQEGPVRESIREQARIELGLKAFLQDGNFTAFTTTFEDLHGMKQLPGLAVQRLMAEGYGFGGEGDWKTAALVRLMKVMADGKGTSFMEDYTYHLEPGNEMILGAHMLEVCPTIAATRPRIEVHPLSIGGKEDPARLVFDGGEGAAVNASLIDLGHRFRLIVNEVDAVKPEHDMPKLPVARILWKPRPSLRDSAEAWILAGGAHHTCFSFAVTTEQLQDFAEMAGIECVVINEHTSVSSFKNELKWNEVFWRGR val_WT_idx013611 val +acetyl-coa N[C@@H](CSCSC[C@H](N)C(=O)O)C(=O)O MAEKQYDFTHVPKRQGNSIKWGVLKEKELPMWIAEMDFKIAPEIMASMEEKLKVAAFGYESVPAEYYKAVADWEEIEHRARPKEDWCVFASGVVPAISAMVRQFTSPGDQILVQEPVYNMFYSVIEGNGRRVISSDLIYENSKYSVNWADLEEKLATPSVRMMVFCNPHNPIGYAWSEEEVKRIAELCAKHQVLLISDEIHGDLVLTDEDITPAFTVDWDAKNWVVSLISPSKTFNLAALHAACAIIPNPDLRARAEESFFLAGIGEPNLLAIPAAIAAYEEGHDWLRELKQVLRDNFAYAREFLAKEVPEVKVLDSNASYLAWVDISALGMNAEDFCKYLREKTGLIISAGNGYRGNGHEFVRINLACPKELVIDGMQRLKQGVLNLNN val_WT_idx013312 val +5alpha-pregnan-3alpha,20alpha-diol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MDQTCSLESFLNHVQKRDPHQTEFAQAVREVMTTLWPFLEQNPRYRHMSLLERLVEPERVIQFRVVWLDDKNQVQVNRAWRVQFNSAIGPYKGGMRFHPSVNLSILKFLGFEQTFKNALTTLPMGGGKGGSDFDPKGKSEGEVMRFCQALMTELYRHLGPDTDVPAGDIGVGGREVGFMAGMMRKLSNNSSCVFTGKGLSFGGSLIRPEATGYGLVYFTEAMLKRHGLGFEGMRVAVSGSGNVAQYAIEKAMAFGARVVTASDSSGTVVDESGFTPEKLARLCEIKASRDGRVADYAREFGLTYLEGQQPWSVPVDIALPCATQNELDVDAARVLIANGVKAVAEGANMPTTIEATDLFLEAGVLFAPGKAANAGGVATSGLEMAQNAARLSWKAEKVDARLHHIMLDIHHACVEYGGDNKHTNYVQGANIAGFVKVADAMLAQGVI val_WT_idx001768 val +l-serine CCCCC/C=C\C/C=C\C=C\C=C\[C@@H]1O[C@H]1CCCC(=O)O MKDEVALLAAVTLLGVLLQAYFSLQVISARAAFRVSPPLTTGPPEFERVYRAQVNCSEYFPLFLATLWVAGIFFHEGAAALCGLVYLFARLRYFQGYARSAQLRLAPLYASARALWLLVALAALGLLAHFLPAALRAALLGRLRTLLPWA val_MD_idx008520 val +l-aspartate 4-semialdehyde OC1OC[C@@H](O)[C@H](O)[C@H]1O MYEPKPEHRFTFGLWTVGNVGRDPFGDAVRERLDPVYVVHKLAELGAYGVNLHDEDLIPRGTPPQERDQIVRRFKKALDETGLKVPMVTADLFSDPAFKDGAFTSPDPWVRAYALRKSLETMDLGAELGAEIYVVWPGREGAEVEATGKARKVWDWVREALNFMAAYAEDQGYGYRFALEPKPNEPRGDIYFATVGSMLAFIHTLDRPERFGLNPEFAHETMAGLNFVHAVAQALDAGKLFHIDLNDQRMSRFDQDLRFGSENLKAAFFLVDLLESSGYQGPRHFDAHALRTEDEEGVWAFARGCMRTYLILKERAEAFREDPEVKELLAAYYQEDPAALALLGPYSREKAEALKRAELPLEAKRRRGYALERLGQLAVEYLLGVRG val_MD_idx008809 val +pyridoxamine phosphate Cc1ncc(C(=O)O)cc1[O-] MANVNKTPGKTRRAEVAGGGFAGLTAAIALKQNGWDVRLHEKSSELRAFGAGIYLWHNGLRVLEGLGALDDVLQGSHTPPTYETWMHNKSVSKETFNGLPWRIMTRSHLHDALVNRARALGVDISVNSEAVAADPVGRLTLQTGEVLEADLIVGADGVGSKVRDSIGFKQDRWVSKDGLIRLIVPRMKKELGHGEWDNTIDMWNFWPRVQRILYSPCNENELYLGLMAPAADPRGSSVPIDLEVWVEMFPFLEPCLIEAAKLKTARYDKYETTKLDSWTRGKVALVGDAAHAMCPALAQGAGCAMVNAFSLSQDLEEGSSVEDALVAWETRIRPITDRCQALSGDYAANRSLSKGNMFTPAALEAARYDPLRRVYSWPQ val_WT_idx006784 val +d-asp C=C(Cl)CCl MLREQLPYPKHEKVIHGKRLAYVDEGEGDPIVFLHGNPTSSFLWRNVMPELAGQGRLIAPDLIGQGDSEKLPAGEGANAYGFDTAYHYLEGLLEALGCHHQVTLVVHDWGSALGFHWARCHPDAVKGIAYMEAIVMPVTWEDWPESARGIFKGFRSDKGEDLILNRNLFVEAVLPGSVIRDLSEAEMAEYRRPFQKAEDRQPTLNWPRDIPIDGEPAEMVRVVRDYADWLAASPLPKLFVNADPGSILIGRQREFCRTWPNQTEVTVRGNHFLQEDSPVEIGQAVARWLEALSNS val_WT_idx012547 val +naringenin chalcone CN[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MSTTESLTASHQAVYKTLSDVFEFSNDDQKLWWHSTAPMFAEMLQSANYDAHAQYRHLAIYKKHVIPFLGVYPTNDRDRWLSILTCYGTPFELSLNCNDSVVRYTFEPINAATGTEADPFNTHAIWESLQRLKAVQPAISLDYFNHFKRDLTINSQEAAYLHENNLAEGQIWTQNKLALDLKGGEFMVKAYIYPALKAIATGKSIQELMFSSVRDLTKGQANISSSLGMLEDYLECRGPESTACPRLLSCDLISSHKSRIKIYISEDMVSFPAMQDLWTLGGRRNDDSTLAGLELIQELWDLLQIPPGLRSYPEGYLPLGARPTELLPSMANFTLLPDHPVPEPQVYFTVFGMNDMAVADALTRFFERHGWTDMAREYKRSLKAYYPDENYETMNYVHAYISFSYRKNKPYLGVYLQSFETGSWSTGELSYIRSF val_WT_idx009201 val +l-phenylalanine CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@H](O)[C@@H]1O MNILSQAIAYFNNGDYQKALELFTQVSKIYSRTIVEYHIKKCKEKLNIGFTKEDITAEAKIGNSKNKNGELDIATKILLSNMGELKLEQGEKKYYYKKWQNLTSRKSENAQVKKVHPIPADFPKDLKLFPLPEGPNDFKWNKRRKDSQKREYIAQEAVGLSVVIPTFNRRNILSITLACLVNQKTNYPFEVIVADDGSPEELNDIIRKYESMLDIKYVRQKDYGYQLCAVRNLGLRTAKYEFVSILDCDMAPNPKWVQSYVECLLEDDDVALIGPRKYVDTHEFTDEQFLKSPELINNLPEIRTNNNVAGKDEGTISVDWRLEHFKKTDDLRLCDSPFRFFSGGNVAFSNKWLKKAGWFDEEFTHWGGEDNEFGYRLFREGCFFRSIEGGMAYPQQPPYKENETDRAAGKQITINIVKEKVPYHYRKILSIDETKIFRVPLVSIYIPAYNCEKYIQRCVDSALNQTITDLQVCICDDGSTDNTLSLVKHLYGDNPRVKIISRQNGGIAAASNTALSIVDGYYIGQLDSDDYLEPDAVELCLREFLRDKSLACVYTTNRNVNPDGSLIENGYNWPEFSREKLSTAMIVHHFRMFTIRAWKLTSGFDEKIENSIDYDIYLKLSEVGNFKHINKISYNRVLYGNNTSIKKLDLQKKNHFIAVNSSLRRQGIHSYSYDPQDDDKSSRKYQFTKTGEVDNLKISVGDGGIAFSIIYPNEPVGIEKKIENTLYYNPQTSVIVICINNNYFTPTLVDNINKLADGHGIKILLNPEIYDTEIKYKQCELHLSNFNKLKNLEVTPEYIVLDTFDSMYVLPESINHMKKYDVGVNLGKISGYWASNILAHKSLQEICLSNLGVSLENLHVKGMMHGMFMRYDIAKEVFTFIAKISERCKLNEDEVIYPTDEVWFNLAILCVEKDMGATLQKTVALTYLPWDRKLCWSQQQILDAQGKIGIPKNKFLICSIDWEV val_WT_idx008657 val +1,5-anhydro-d-fructose N[C@@H](CCC(=O)O)C(=O)O MDQTYSLESFLNHVQKRDPNQTEFAQAVREVMTTLWPFLEQNPKYRQMSLLERLVEPERVIQFRVVWVDDRNQIQVNRAWRVQFSSAIGPYKGGMRFHPSVNLSILKFLGFEQTFKNALTTLPMGGGKGGSDFDPKGKSEGEVMRFCQALMTELYRHLGADTDVPAGDIGVGGREVGFMAGMMKKLSNNTACVFTGKGLSFGGSLIRPEATGYGLVYFTEAMLKRHGMGFEGMRVSVSGSGNVAQYAIEKAMEFGARVITASDSSGTVVDESGFTKEKLARLIEIKASRDGRVADYAKEFGLVYLEGQQPWSLPVDIALPCATQNELDVDAAHQLIANGVKAVAEGANMPTTIEATELFQQAGVLFAPGKAANAGGVATSGLEMAQNAARLGWKAEKVDARLHHIMLDIHHACVEHGGEGEQTNYVQGANIAGFVKVADAMLAQGVI val_WT_idx001732 val +d-fructose CCCCOC(=O)C(C)Oc1ccc(Oc2ccc(C#N)cc2F)cc1 MTMLGMTKRLLLSAAVLAGLSGAVAAHAAPKQDLKGTNVVLVHGAFADGSSWSRVIPLLEARGLHVVAVQNPLSSLADDTAATRRAIDAQTGPVVLVGHSWAGVVISEAGNDAKVKSLVYVAAFAPDDGQSIADVTQGLPAPAWAGELRKDAAGFTTLSDRAIAQDFAPDLSPAQQRVVAATQGPWYGGCISEKVTRAAWHAKPSSFVVATQDRMIDPKLQDAMAKRIGATVTHVRASHVAMLSQPKAVADAIIAAAERAQHDAR val_WT_idx010330 val +nad+ CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CC(=O)O MATLCRPAIAVPEHVITMQQTLDLARETHAGHPQRDLVLRLIQNTGVQTRHLVQPIEKTLAHPGFEVRNQVYEAEAKTRVPEVVRRALANAETEPSEIDLIVYVSCTGFMMPSLTAWIINSMGFRPETRQLPIAQLGCAAGGAAINRAHDFCVAYPDSNVLIVSCEFCSLCYQPTDIGVGSLLSNGLFGDALSAAVVRGQGGTGMRLERNGSHLVPDTEDWISLAVRDTGFHFQLDKRVPGTMEMLAPVLLDLVDLHGWSVPNMDFFIVHAGGPRILDDLCHFLDLPPEMFRYSRATLTERGNIASSVVFDALARLFDDGGAAESAQGLIAGFGPGITAEVAVGSWAKEGLGADVGRDLDELELTAGVALSG val_MD_idx005040 val +malonyl-coa OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O MPLPTTLRPTLRQIRSELAAQLFDHILPFWLGQQDPIHGGFYGSITTGPDPTAPKGLVMTARHLWTFSQAFLSRPNPAYLEAAGNAYRFLTHALYDATHRGFFWSVHPDGTPLSRVKKLYGNAFAVYALAAYHTASGDREALTLAWETFDLLEDRGRDRRHGGYYEAFTEDWSTPLPEPLGEGETPAPKTMNTHLHILEAYSTLFRTTKEPRVREAMEHLILIFRTHIAPSSHLGLYFAEDWAPMGGGISFGHDIEATWLLTESVELLYGDPLPEWFLSWIRPVMEETARALDTHGGSLPNEQREDGSVDRARVWWVQAEAFVGFLNAYSLFEEPRYLDHACTVWRFIMDHLVDREGGEWFWAVTPEGSPLAGYEKGGMWKASYHNSRACLEGMRRIDTILEEERR val_WT_idx013454 val +nadph C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MKSLGRHLVAEFYECDREVLDNVQLIEQEMKQAAYESGATIVTSTFHRFLPYGVSGVVVISESHLTIHTWPEYGYAAIDLFTCGEDVDPWKAFEHLKKALKAKRVHVVEHERGRYDEIGIPEDSPHKAAV val_WT_idx012733 val +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKIVLVLYDAGKHAADEEKLYGCTENKLGIANWLKDQGHELITTSDKEGETSELDKHIPDADIIITTPFHPAYITKERLDKAKNLKLVVVAGVGSDHIDLDYINQTGKKISVLEVTGSNVVSVAEHVVMTMLVLVRNFVPAHEQIINHDWEVAAIAKDAYDIEGKTIATIGAGRIGYRVLERLLPFNPKELLYYQYQALPKEAEEKVGARRVENIEELVAQADIVTVNAPLHAGTKGLINKELLSKFKKGAWLVNTARGAICVAEDVAAALESGQLRGYGGDVWFPQPAPKDHPWRDMRNKYGAGNAMTPHYSGTTLDAQTRYAEGTKNILESFFTGKFDYRPQDIILLNGEYVTKAYGKHDKK val_MD_idx003886 val +atp N[C@@H](CC(=O)O)C(=O)O MSFDSLSPQELAALHARHQQDYAALQGMKLALDLTRGKPSAEQLDLSNQLLSLPGDDYRDPEGTDTRNYGGQHGLPGLRAIFAELLGIAVPNLIAGNNSSLELMHDIVAFSMLYGGVDSPRPWIQEQDGIKFLCPVPGYDRHFAITETMGIEMIPIPMLQDGPDVDLIEELVAVDPAIKGMWTVPVFGNPSGVTYSWETVRRLVQMRTAAPDFRLFWDNAYAVHTLTLDFPRQVDVLGLAAKAGNPNRPYVFASTSKITFAGGGVSFFGGSLGNIAWYLQYAGKKSIGPDKVNQLRHLRFFGDADGVRLHMLRHQQILAPKFALVAEVLDQRLSESKIASWTEPKGGYFISLDVLPGTARRTVALAKDVGIAVTEAGASFPYRKDPDDKNIRIAPSFPSVPDLRNAVDGLATCALLAATETLLNQGLASSAPNVR val_WT_idx009296 val +prostaglandin e2 N[C@@H](Cc1ccccc1)C(=O)O MSLVEKTSIIKDFTLFEKMSEHEQVVFCNDPATGLRAIIAIHDTTLGPALGGCRMQPYNSVEEALEDALRLSKGMTYKCAASDVDFGGGKAVIIGDPQKDKSPELFRAFGQFVDSLGGRFYTSTDMGTNMEDFIHAMKETNCIVGVPEAYGGGGDSSIPTAMGVLYGIKATNKMLFGKDDLGGVTYAIQGLGKVGYKVAEGLLEEGAHLFVTDINEQTLEAIQEKAKTTSGSVTVVASDEIYSQEADVFVPCAFGGVVNDETMKQFKVKAIAGSANNQLLTEDHGRHLADKGILYAPDYIVNSGGLIQVADELYEVNKERVLAKTKHIYDAILEVYQQAELDQITTMEAANRMCEQRMAARGRRNSFFTSSVKPKWDIRN val_MD_idx000773 val +amoxicillin C[C@@H](N)C(=O)O MCKKYDVAIIGGGVIGSSVAHFLAERGHKVAIVEKQSIASEASKAAAGLLGVQAEWDAYDPLFELARESRAIFPQLAAVLREKTGVDIGYEEKGIYRIAQNEDEKERILHIMDWQQKTGEDSYFLTGDHVREKEPYLSESIIGAVYYPKDGHVIAPELTKAFAHSAAISGADIYEQTEVFDIRIENNKVTGVITSEGIVTCEKVVIAGGSWSTKLLSYFHRDWGTYPVKGEVVAVRSRKQLLKAPIFQERFYITPKRGGRYVIGATMKPHTFNKTVQPESITSILERAYTILPALKEAEWESTWAGLRPQSNHEAPYMGEHEEIKGLYTCTGHYRNGILLSPISGQYMADLIEGKQENHLLDSLLSRRV val_WT_idx007587 val +acetylthiocholine Oc1cccc(-c2ccccc2)c1O MSVKNLGYMGFSVKDVPAWRSFMTHKLGLHEAIGDDTHALYRLDSRAWRIAVDKGDADDLAYAGYEVTDARDLAQMEEKLKQAGVAVTNDAALAKRRGVLGLISFSDPFGLPLEIYYGPSEVFDQPFASPTGVSGFLTGEQGLGHFVRCVPDPQKALAFYTDVLGFQLSDVIDIKAGPNFVVPAYFLHCNGRHHTIALAAFPLPRRIHHFMIEANSLDDVGLAYDRIAADDMITSTLGRHSNDHMVSFYAVTPSGFDVEFGWGARTVDASWTVVRHDAISVWGHKPVRHGALVPGQVVPTGETA val_WT_idx006552 val +gdp O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O MNIFDHQIKNVDKGNVVAILGAQWGDEGKGKIIDMLSEYSDITCRFNGGANAGHTISVNDKKYALHLLPCGVLYDNNISVLGNGMVIHVKSLMEEIESVGGKLLDRLYLSNKAHILFDIHQIIDSIQETKKLKEGKQIGTTKRGIGPCYSTKASRIGIRLGTLKNFENFKNMYSKLIDHLMDLYNITEYDKEKELNLFYNYHIKLRDRIVDVISFMNTNLENNKKVLIEGANAAMLDIDFGTYPYVTSSCTTVGGVFSGLGIHHKKLNLVVGVVKSYLTRVGCGPFLTELNNDVGQYLREKGHEYGTTTKRPRRCGWLDIPMLLYVKCINSIDMINLTKLDVLSGLEEILLCVNFKNKKTGELLEKGDYPVEEEISEEYEPVYEKFSGWKEDISTCNEFDELPENAKKYILAIEKYLKTPIVWIGVGPNRKNMIVKKNFNLN val_MD_idx009332 val +d-tryptophan CC(=O)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C MTAQQHLSRRRMLGMAAFGAAALAGGTTIAAPRAAAAAKSAADNGGYVPAVVIGTGYGAAVSALRLGEAGVQTLMLEMGQLWNQPGPDGNIFCGMLNPDKRSSWFKNRTEAPLGSFLWLDVVNRNIDPYAGVLDRVNYDQMSVYVGRGVGGGSLVNGGMAVEPKRSYFEEILPRVDSSEMYDRYFPRANSMLRVNHIDTKWFEDTEWYKFARVSREQAGKAGLGTVFVPNVYDFGYMQREAAGEVPKSALATEVIYGNNHGKQSLDKTYLAAALGTGKVTIQTLHQVKTIRQTKDGGYALTVEQKDTDGKLLATKEISCRYLFLGAGSLGSTELLVRARDTGTLPNLNSEVGAGWGPNGNIMTARANHMWNPTGAHQSTIPALGIDAWDNSDSSVFAEIAPMPAGLETWVSLYLAITKNPQRGTFVYDAATDRAKLNWTRDQNAPAVNAAKALFDRINKANGTIYRYDLFGTQLKAFADDFCYHPLGGCVLGKATDDYGRVAGYKNLYVTDGSLIPGSVGVNPFVTITALAERNVERIIKQDVTAS val_MD_idx003409 val +l-sorbose OC[C@H]1O[C@H](F)[C@H](O)[C@@H](O)[C@H]1O MLPLASLVLLSSLHWTAVLAADNGLAITPQMGWNTWNHFGCDISEDTILSAAQAILASNLTDFGYEYVIMDDCWHAPSRDNQTGAPVADPSKFPNGIKDLSDKIHAMGLKFGIYSDAGTYTCGGRFGSLGYEEIDAKTYAEWGVDYLKYDNCYNEGLSGTPHISHERYANMSRALNATGRPILYSMCNWGEDGPWNFAQNIANSWRISGDIMDNFDRYDDRCPCTSVIDCKLPGFHCAMTRIIDFAAPVGQKAGPGHWNDLDMLEIGNGGMTFDEYVTHFSMWSILKSPLILGNDVTDMTNETLTIITNKAIIDINQDAAGSPANRMWKRSVDEGGDLSLWAGSLVNNTFVFTLLNTSPAEQTVQVDFADVFFDQGKTYQTQPYEVFDLWQKDDEGTWGKSIGIIQGSMNVTIGVHQTKVWKAVPAPQTSTRRDYAEL val_WT_idx011216 val +benzaldehyde C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12 MLKVISSLLVYMTASVMAVASPLAHSGEPSGEYPTVNEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEAEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSANVLYGGCAVHELSRTSAGNVADADLAEWPTSVERIQKHYPEAEVVIPGHGLPGGLDLLQHTANVVKAHKNRSVAE val_WT_idx012101 val +ammonium sulfate N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPLQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNNSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP val_MD_idx002478 val +5beta-pregnan-3alpha-ol-20-one O=S(=O)([O-])[O-] MSKLVRPHGGGELKPLLLTGDALSAEKARAASLPQLKMSSRETGDLIMMGIGGFTPLDGFMTKSDWQGVCDGYKMTNGLFWPIPITLSTDDESIKDGDELALVDAETGEIMGTMKVTDKYTIDKAHECMQVYKTTDMEHPGVKMVMAQGKYNLAGPVKVLSTGNFKEEYGEQFMTPAETRAKFEQMGWSRVAAFQTRNPMHRSHEYLAKIAIETMDGVLVHSLLGALKPGDIPAEVRSEAIATLIDNYFAPNTVIQAGYPLDMRYAGPREALLHALFRQNYGCSHLIVGRDHAGVGDYYGPFDAQKIFDEIPKGSLETVNMNIDWTFWCKKCGGMASQRTCPHTKDDRILLSGTKVRAMLSEGQDLPVEFSRPEVAKVLQKYYAGLSAEQNVKVELKGHSAA val_WT_idx010107 val +1,8-diaminonaphthalene CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CCC(=O)O MTERIRNVALRSKVCPAETASELIKHGDVVGTSGFTGAGYPKEVPKALAQRMEAAHDRGEKYQISLITGASTGPQLDGELAKANGVYFRSPFNTDATMRNRINAGETEYFDNHLGQVAGRAVQGNYGKFNIALVEATAITEDGGIVPTSSVGNSQTFLNLAEKVIIEVNEWQNPMLEGIHDIWDGNVSGVPTRDIVPIVRADQRVGGPVLRVNPDKIAAIVRTNDRDRNAPFAAPDETAKAIAGYLLDFFGHEVKQNRLPPSLLPLQSGVGNVANAVLEGLKEGPFENLVGYSEVIQDGMLAMLDSGRMRIASASSFSLSPEAAEEINNRMDFFRSKIILRQQDVSNSPGIIRRLGCIAMNGMIEADIYGNVNSTRVMGSKMMNGIGGSGDFARSSYLSIFLSPSTAKGGKISAIVPMAAHVDHIMQDAQIFVTEQGLADLRGLSPVQRAREIISKCAHPDYRPMLQDYFDRALKNSFGKHTPHLLTEALSWHQRFIDTGTMLPS val_WT_idx002913 val +nad+ O=O MSQNLFNVEDYRKLRQKRLPKMVYDYLEGGAEDEYGVKHNRDVFQQWRFKPKRLVDVSRRSLQAEVLGKRQSMPLLIGPTVLNGALWPKGDLALARAATKAGIPFVLSTASNMSIEDLARQCDGDLWFQLYVIHREIAQGMVLKALHTGYTTLVLTTDVAVNGYRERDLHNRFKIPMSYSAKVVLDGCLHPRWSLDFVRHGMPQLANFVSSQTSSLEMQAALMSRQMDASFNWEALRWLRDLWPHKLLVKGLLSAEDADRCIAEGADGVILSNHGGRQLDCAISPMEVLAQSVAKTGKPVLIDSGFRRGSDIVKALALGAEAVLLGRATLYGLAARGETGVDEVLTLLKADIDRTLAQIGCPDITSLSPDYLQNEGVTNTAPVDHLIGKGTHA val_MD_idx000356 val +leukotriene a4 O=C[C@H](O)COP(=O)(O)O MAVKVAINGFGRIGRLAFRRIQEVEGLEVVAVNDLTDDDMLAHLLKYDTMQGRFTGEVEVVDGGFRVNGKEVKSFSEPDASKLPWKDLNIDVVLECTGFYTDKDKAQAHIEAGAKKVLISAPATGDLKTIVFNTNHQELDGSETVVSGASCTTNSLAPVAKVLNDDFGLVEGLMTTIHAYTGDQNTQDAPHRKGDKRRARAAAENIIPNSTGAAKAIGKVIPEIDGKLDGGAQRVPVATGSLTELTVVLEKQDVTVEQVNEAMKNASNESFGYTEDEIVSSDVVGMTYGSLFDATQTRVMSVGDRQLVKVAAWYDNEMSYTAQLVRTLAYLAELSK val_WT_idx007084 val +acetoacetyl-coa CCCCC(=O)C(=O)[O-] MRDVFEMMDRYGHEQVIFCRHPQTGLKAIIALHNTTAGPALGGCRMIPYASTDEALEDVLRLSKGMTYKCSLADVDFGGGKMVIIGDPKKDKSPELFRVIGRFVGGLNGRFYTGTDMGTNPEDFVHAARESKSFAGLPKSYGGKGDTSIPTALGVFHGMRATARFLWGTDQLKGRVVAIQGVGKVGERLLQLLVEVGAYCKIADIDSVRCEQLKEKYGDKVQLVDVNRIHKESCDIFSPCAKGGVVNDDTIDEFRCLAIVGSANNQLVEDRHGALLQKRSICYAPDYLVNAGGLIQVADELEGFHEERVLAKTEAIYDMVLDIFHRAKNENITTCEAADRIVMERLKKLTDIRRILLEDPRNSARR val_WT_idx001753 val +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=C/C=C/c1ccc(O)cc1 MGIMEAERKTTGWAARDPSGILSPYTYTLRETGPEDVNIRIICCGICHTDLHQTKNALGMSNYPMVPGHEVVGEVVEVGSDVSKFTVGDIVGVGCLVGCCGGCSPCERDLEQYCPKKIWSYNDVYINGQPTQGGFAKATVVHQKFVVKIPEGMAVEQAAPLLCAGVTVYSPLSHFGLKQPGLRGGILGLGGVGHMGVKIAKAMGHHVTVISSSNKKREEALQDLGADDYVIGSDQAKMSELADSLDYVIDTVPVHHALEPYLSLLKLDGKLILMGVINNPLQFLTPLLMLGRKVITGSFIGSMKETEEMLEFCKEKGLSSIIEVVKMDYVNTAFERLEKNDVRYRFVVDVEGSNLDA val_MD_idx002636 val +methyl methanethiolsulfonate N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MIMIMASKSSPHDLPDVSGLSIAVLGGAGDQGRGLARRFAMAGHEVILGSRSAERAQAVAAELGEGLPVRGMDNAGAAEAGDVVIVAVPWDGHRALLESLKDVLAGKIVVDCVNPLGFDKRGAYALPVEEGSAAEQAAAILPDSRVVAAFHHVSAVLLLDPEVEKVDLDVLVLGDDREATDVVRALAARIPGVRGVYGGRLRNAHQVEAFTANLISINRRYKAHAGIRITDI val_MD_idx004700 val +reduced glutathione O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O YVAFLKLFLETAEKHFMVGHRVHYYVFTDQPAAVPRVTLGTGRQLSVLEVGAYKRWQDVSMRRMEMISDFCERRFLSEVDYLVCVDVDMEFRDHVGVEILTPLFGTPHPSFYGSSREAFTYERRPQSQAYIPKDEGDFYYMGAFFGGSVQEVQRLTRACHQAMMVDQANGIEAVWHDESHLNKYLLRHKPTKVLSPEYLWDQQLLGWPAVLRKLRFTAVPKNHQAVRNP val_WT_idx008855 val +d-galactose O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 MKQEKVQELVSQMTLDEKIAQCLQLSPFLFKGTNKNAELTGPLLQEMKLTDAHTENAGSVLGSSSALDMIGIQEAYLKTNRLGIPLVFMADVIHGYKTVFPIPLALGCSFDRETVRVMAEVSALEATADGHHVTFSPMLDLVRDPRWGRVMESTGEDPFLNSELGKAMVDGYQGDASKLNENLEQMAACVKHFAAYGAAEAGLEYNTVNMSTRELYQNYLPAYNAAIQAGAKLVMTAFNVVDGIPATMNKWLNRDVLRGEMEFDGVLISDWGAVAEVINHGTARNPKEAAQFSMEAGVDLEMMTTCYIHELKGLIEEGKLSENLLDEAVLRMLNLKNDLGLFEDPYRGLKNNDRTKDILTDESRGKARAAGVESAVLLENKSRLLPLAKEAKIALVGPLATSPDILGGWNVYGEEKDGINVETGLREVFETVEVVSTEYTELSEEDKVAVKAAVQNMDVVVLALGEKNEWGGEAGSLATIRLPEAQYQLAKFVQTLGKPVVITLFNGRPLEVKELAESSDALLELWFPGTEAGRVTADLLSGASNPSGKLSMSFPQTTGQIPVYYNHLRTGRPQTPENKGERYVSHYLDIPNEPFYPFGYGKSYSEFELKTSSLPKELNLGESLHVEVTIKNISDIAGKEVIQVYLQDVTASISRPVKELKAFEKVALQAGEEKTVTFELTSEAFSFYNHQLEKVQEPGLHRVFVGTSSEDVDVFEVEVGGYV val_WT_idx011176 val +l-tryptophan CC(C)C[C@H](N)C(O)=NCC(=O)O MATLRVSSLFASSSSSLHSNPSVFTKYQSSPKWAFSFPVTPLCSKRSKRIVHCIAGDTLGLTRPNESDAPKISIGAKDTAVVQWQGDLLAIGATENDMARDENSKFKNPLLQQLDSELNGLLSAASSEEDFSGKSGQSVNLRFPGGRITLVGLGSSASSPTSYHSLGQAAAAAAKSSQARNIAVALASTDGLSAESKINSASAIATGVVLGSFEDNRFRSESKKSTLESLDILGLGTGPEIERKIKYAEHVCAGVILGRELVNAPANIVTPAVLAEEAKKIASTYSDVISVNILDAEQCKELKMGAYLAVAAAATENPPYFIHLCFKTPTKERKTKLALVGKGLTFDSGGYNLKVGAGSRIELMKNDMGGAAAVLGAAKALGEIRPSRVEVHFIVAACENMISAEGMRPGDIVTASNGKTIEVNNTDAEGRLTLADALIYACNQGVEKIIDLATLTGAIMVALGPSVAGAFTPNDDLAREVVEAAEASGEKLWRMPMEESYWESMKSGSGDMINTGPGNGGAITGALFLKQFVDEKVQWLHLDVAGPVWSDEKKNATGYGVSTLVEWVLRN val_WT_idx003359 val +alpha-d-glucose 1-phosphate O=C(O)CCC(=O)C(=O)O MSVSEANGTETIKPPMNGNPYGPNPSDFLSRVNNFSIIESTLREGEQFANAFFDTEKKIQIAKALDNFGVDYIELTSPVASEQSRQDCEAICKLGLKCKILTHIRCHMDDARVAVETGVDGVDVVIGTSQYLRKYSHGKDMTYIIDSATEVINFVKSKGIEVRFSSEDSFRSDLVDLLSLYKAVDKIGVNRVGIADTVGCATPRQVYDLIRTLRGVVSCDIECHFHNDTGMAIANAYCALEAGATHIDTSILGIGERNGITPLGALLARMYVTDREYITHKYKLNQLRELENLVADAVEVQIPFNNYITGMCAFTHKAGIHAKAILANPSTFEILKPEDFGMSRYVHVGSRLTGWNAIKSRAEQLNLHLTDAQAKELTVRIKKLADVRTLAMDDVDRVLREYHADLSDADRITKEASA val_MD_idx005199 val +udp O=C(/C=C/c1ccc(O)cc1)c1ccccc1O MATPASITNVTVEFLQFPALVTPPASTKSYFLGGAGVRGLNIQEEFVKFTGIGVYLEDKAVSSLGAKWKGKSAAELLDSLDFYRDIIKGPFEKLIRGSKLRTLDGREYVRKVSENCVAHMESVGTYSEAEEKAIEEFRNAFKDQNFPPGSTVFYKQSPTGTLGLSFSKDETIPEHEHAVIDNKPLSEAVLETMIGEIPVSPALKESLATRFHQFFKELEANPNIEN val_WT_idx013759 val +isomaltose N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MNTRNPDKVVIVGGGTAGWMTASYLKKAFGERVSVTLVESGTIGTVGVGEATFSDIRHFFEFLDLREEEWMPACNATYKLAVRFQDWQRPGHHFYHPFEQMRSVDGFPLTDWWLQNGPTDRFDRDCFVMASLCDAGRSPRYLNGSLLQQEFDERAEEPAGLTMSEHQGKTQFPYAYHFEAALLAEFLSGYSKDRGVKHVVDEVLEVKLDDRGWISHVVTKEHGDIGGDLFVDCTGFRGVLLNQALGVPFVSYQDTLPNDSAVALQVPLDMEARGIPPYTRATAKEAGWIWTIPLIGRIGTGYVYAKDYCSPEEAERTLREFVGPEAADVEANHIRMRIGRSEQSWKNNCVAIGLSSGFVEPLESTGIFFIHHAIEQLVKHFPAGDWHPQLRAGYNSAVANVMDGVREFLVLHYLGAARNDTRYWKDTKTRAVPDALAERIERWKVQLPDSENVFPYYHGLPPYSYMAILLGTGAIGLRPSPALALADPAAAEKEFTAIRDRARFLVDTLPSQYEYFAAMGQRV val_WT_idx006998 val +s-adenosylmethioninamine N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2[nH]1 MSLVVFPFKHEHPEVLLHNVRVAAAHPRVHEVLCIGYERDQTYEAVERAAPEISRATGTPVSVRLQERLGTLRPGKGDGMNTALRYFLEETQWERIHFYDADITSFGPDWITKAEEAADFGYGLVRHYFPRASTAAMITWMITRTGFALLWPHTELSWIEQPLGGELLMRREVAAMLYEDERVRRRSDWGIDTLYTFVTVQQGVSIYECYIPEGKAHRLYGGLDDLRTMLVECFAAIQSLQHEVVGQPAIHRQEHPHRVPVHIAERVGYDVEATLHRLMQHWTPRQVELLELFTTPVREGLRTCQRRPAFNFMDEMAWAATYHVLLEHFQPGDPDWEELLFKLWTTRVLNYTMTVALRGYDYAQQYLYRMLGRYRYQAALENGRGHPVPPRAALSTA val_MD_idx005347 val +nadp+ N#CC1=C(C#N)C(=O)C(Cl)=C(Cl)C1=O MSSFLSKRFISTTQRAMSQLPKAKSLIYSSHDQDVSKILKVHTYQPKGSAESSILLKTLAFPINPSDINQLEGVYPSKPEKVLDYSTEKPSAIAGNKGLFEVVSLPSGVKNLKAGDRVIPLQANFGTWSTYRTCESENDLIKIEGVDLYTAATIAVNGCTAYQMVNDYIEWDPSGNDWLVQNAGTSSVSKIVTQIAKDKGIKTLSVVRDRDNFDEVAENLEKKYGATKVISESQNGEREFGNEVLPKILGPNAQVKLALNSVGGKSCTNIARKLSPNGLMLTYGGMSKQPVTLPTGLFIFNSIRSHGFWVTANSKRDPENKRKTVDAVVKLYRDGKIISPKEDIRTLEWDVNNLSDEGVLDLVNRGIATKGAKNMVVLKW val_WT_idx001959 val +atp O=C[C@H](O)CS(=O)(=O)O MAAIAFIGLGQMGSPMASNLLQQGHQLRVFDVNAEAVRHLVDKGATPAANPAQAAKDAEFIITMLPNGDLVRNVLFGENGVCEGLSTDALVIDMSTIHPLQTDKLIADMQAKGFSMMDVPVGRTSANAITGTLLLLAGGTAEQVERATPILMAMGSELINAGGPGMGIRVKLINNYMSIALNALSAEAAVLCEALNLPFDVAVKVMSGTAAGKGHFTTSWPNKVLSGDLSPAFMIDLAHKDLGIALDVANQLHVPMPLGAASREVYSQARAAGRGRQDWSAILEQVRVSAGMTAKVKM val_WT_idx005658 val +menadione OC1OC[C@@H](O)[C@H](O)[C@@H]1O MKCLVVGHVVRDIVKKGNKVLERLGGGAYYSALALSRFCDVEILTSFSNLPEEWIKELESMAKLQVVPSETTTTYELTYLDGNRRRLKLLERASPIEELPDGEYDVLLMNPVAREVPPALVTSALKKFPFVAVDIQGFIRSSSPGEIQYQPIDGSFLKGVKILHADLGEYQYLQGFSPEFVDVLLLSNGPEPGKAFLHGREYTFEPVHVGVDESTGAGDVFLGAFTGFYSQCPFVQALKRAAAFTALFLKNRSVDFSMDDVNELAMKVEVKRV val_WT_idx009796 val +d-apionate N[C@H](CC(=O)O)C(=O)O MKTIGILGGMGPLATAELFRRIVIKTPAKRDQEHPKVIIFNNPQIPDRTAYILGKGEDPRPQLIWTAKRLEECGADFIIMPCNTAHAFVEDIRKAIKIPIISMIEETAKKVKELGFKKAGLLATTGTIVSGVYEKEFSKYGVEIMTPTEDEQKDVMRGIYEGVKAGNLKLGRELLLKTAKILEERGAECIIAGATEVSVVLKQDDLKVPLIDPMDVIAEVAVKVALEK val_MD_idx002253 val +d-glucose N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKSHIGLIGLAVMGQNLALNIARKGYKVSVYNRTAQRTEEFVKNRVTNEEIEPHYDIESFVKSLERPRKIILMVKAGKPVDDTISQLLPHLEPGDLIIDGGNSHYMDTERRFKELSEKGILFLGMGVSGGEYGALHGPSLMPGGSREAYNLVEEILLEIAAKTEDGPCCTYVGERSAGHFVKMVHNGIEYAIMQAIAEVYHIMRDVLSLSSEEMSSIFEEWNRGELSSFLVEITYKILRKKDEETGKPMVDVILDKAEQKGTGKWTSQAALDLGIPTPSINLAVVERVISHFKDIRTRLSKLYNKRRSATQGSEEFLRDLRNSLFFAMFMAFSQGMWLIAEASKEFGYGVSLSEVLRIWKGGCIIRAKLIDTLRRYISNENAYLLENEEVMNLLKGKIDSLKNILKASIENEIPVPVLSSSYNYFMSLTEERLPANLIQAQRDFFGAHTFERVDREGVFHINWEEGEIG val_WT_idx005586 val +cis,cis-muconate CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O MDNTLKHLAIIMDGNGRWAKLKNKARAYGHKKGVKTLKDITIWCANHKLECLTLYAFSTENWKRPKSEVDFLMKMLKKYLKDERSTYLNNNIRFRAIGDLEGFSKELRDTILQLENDTRHFKDFTQVLALNYGSKNELSRAFKSLLESPPSHINLLESLENEISNRLDTHDLPEVDLLLRTGGEMRLSNFLLWQSSYAELFFTPILWPDFTPKDLENIISDFYKRVRKFGELKC val_WT_idx009189 val +d-galactose O=C([O-])C(=O)[C@@H](O)[C@H](O)[C@H](O)CO MSTDLDVVTLGEAMLMLVAGEAGPLEGAQTFHKRTAGAETNVAIGLSRLGLKVGWASRLGDDSMARYLLGEMQREGVDCSQVVCEPGERTGFQFKGRVDDGSDPPVEYHRRGSAASRMNPEHLDGRWLRRSRHLHVTGVFPALAAGTQAATRQAIATMQAAGRTISFDPNLRPTLWASPELMRETLNDLAQQCDWVLPGIEEGRFLTGHAEPERIAAFYRARGARLVVVKLGADGAYFDGEAGTGHVEAFSVEHVVDTVGAGDGFAVGVISALLEGRPVRDAVRRGAWIGARAVQVRGDTEGLPTHAQLAAASL val_WT_idx002591 val +benzoic acid CC(C)=CCC/C(C)=C/COP(=O)(O)OP(=O)(O)O MASMCAFASPCLVSNSSIVRKSIFLNRNTKKNVPSEKRVLYSSPHSELTDVATVSPTIRRSAGYPPSLWPYERIQAINSIYTGEKYASRLETLKEEVRNMIYKENEKAENPLSTLNLVDDLQRLGIWYHFVDDINNVLDNVYNKYYKSPEKWNTLDLNLKALGFRLLRHNGYHITQDIFEDIQDETRIMGHTIEDTLGLLNLYEASYHSFEDENILDEARAFTKKYLQGSLGKIDDQYLSSLTSRALDMPLHWRIARVETIWFMEAYEKRSGMNPTVLDLAKLDFNMVQAVHQEDLKYASRWWRTTKWDDKLSFARDRLVENYMWTIGNSYRPQFTLLRRILTKVFAIITTVDDVYDVHGTLDELERFTDVISRWNIYAIEELPDYMKICFLGFYNSVNDMAYTTLTDTGFFILPYLQKAWEDLCKAYLVEARWYHTKYMPTFKEYLDIAEVSISVPLMLTHISFVMNVCSTEEVIQSMDKIKNLIRYSSQILRLADDLGTSSDEMARGDTPKSIQCYMHETGATEEEARAHVRSLIIKVWQKLNKERAGLKTTYLKEFGECAANFGRMAQFMYQVADGHGHNIDLTEAYVLSLVVNPIQGV val_WT_idx013104 val +nadph O=Cc1cccc(C=O)c1 MVSAHFILIHTICHGAWLWYKLIPLLQSAGHNATAIDLVASGIDPRQLEQIGTWEQYSEPLFTLIESIPEGKKVILVGESGGGINIALAAEKYPEKVSALVFHNALMPDIDHSPAFVYKKFSEVFTDWKDSIFSNYTYGNDTVTAVELGDRTLAENIFSNSPIEDVELAKHLVRKGSFFEQDLDTLPNFTSEGYGSIRRVYVYGEEDQIFSRDFQLWQINNYKPDKVYCVPSADHKIQISKVNELAQILQEVANSASDLLAVA val_WT_idx004054 val +sinapoyl aldehyde CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MSGARLSRRRFMKMGAIGAGGLLLACCGTCCGVARLADRFFDVGLTGTRLQSRIPLPREFENPLPIPPVLRPVRRDSDTDYYRVVQMPASVEILPGSRTEIWGYNGMFPGPTIRATSGRKVVVTHQNRLPIPTVVHLHGGKTPPEHDGYPTDLVLPSGQSHIHQLEGHSLRVIGHGEYSYEYPNQQPAATLWYHDHRMDFTGPQVYRGLAGFYLLTDDQERSLPLPSEDRDIPLMICDRSFDEDGSLMYPSVDPSLMGQPGVVNEYMDGVLGDVILVNGVPWPYMNVSRVRYRFRVLNASNARRYRLVLDPPPPEGYSFTQIGSDVGLLESPVRLHKLEIAPAERYDLIVDFSAYQSGDVITLRNELGNGKTALVMQFRVSGKADEYSQIPSRLSEIERLAASDALVRRRFVFARGVARNSSHTSVAPVAMWTINGQPFDPMRIDADVELGATEIWRITTNVHHPVHLHLAHFQVLSRNGGPPGPYDAGWKDTVDMGQGDTVEILARFDGYKGKYVFHCHNLEHEDMAMMGNIRVS val_WT_idx001089 val +h2o2 OC[C@@H](O)C(O)[C@@H](O)CO MSKKFNGKVCLVTGAGGNIGLATALRLAEEGTAIALLSRNREALEKAEASVREKGVEARSYVCDVTSEEAVIGTVDSVVRDFGKIDFLFNNAGYQGAFAPVQDYPSDDFARVLTINVTGAFHVLKAVSRQMITQNYGRIVNTASMAGVKGPPNMAAYGTSKGAIIALTETAALDLAPYNIRVNAISPGYMGPGFMWERQVELQAKVGSQYFSTDPKVVAQQMIGSVPMRRYGDINEIPGVVAFLLGDDSSFMTGVNLPIAGG val_MD_idx003215 val +d-glucose N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKIAIAGAGAMGGRFGSMLSTTENPVTFIDLWAQHVQAINAHGLLVHTDHGDERVHVPAYLPQDVHGSFDLIVLFTKAMGIAPMLTALKPVITPQTHILVLGNGIGNIETISRFVPKDQIIAGVTVWSAALNGPGEITMKGDGGVTLEALGSNEAPFFKQVVQVLQDAGLKPTASHDVLAAIWRKAALNSVLNTYCTILDCNIGEFGQLPDHDAMIDGVLSEFSQIAAKQHVHFDAADTKQLIVAQFPDGKNGLHYPSMHQDMAKGRKTEIDFLNGYIAKVGAREHIATPINAMLTALVHSKEKLNELQSSREKVATPV val_WT_idx005669 val +cellobiose CCCCCCCCCCCCCCCC(=O)O MEALNSILTGYAVAALSVYALWFYFLSRRLTGPKVLPFVGSLPYLIANRSRIHDWIADNLRATGGTYQTCTMVIPFVAKAQGFYTVTCHPKNVEHILKTRFDNYPKGPMWRAAFHDLLGQGIFNSDGDTWLMQRKTAALEFTTRTLRQAMARWVNGTIKNRLWLILDRAVQNNKPVDLQDLFLRLTFDNICGLTFGKDPETLSLDLPDNPFSVAFDTATEATLKRLLYTGFLWRIQKAMGIGSEDKLKKSLEVVETYMNDAIDARKNSPSDDLLSRFLKKRDVNGNVLPTDVLQRIALNFVLAGRDTSSVALSWFFWLVMNNREVETKIVNELSMVLKETRGNDQEKWTEEPLEFDEADRLVYLKAALAETLRLYPSVPQDFKYVVDDDVLPDGTFVPRGSTVTYSIYSIGRMKTIWGEDCLEFRPERWLTADGERFETPKDGYKFVAFNAGPRTCLGKDLAYNQMKSVASAVLLRYRVFPVPGHRVEQKMSLTLFMKNGLRVYLQPRGEVLA val_WT_idx006911 val +nad+ O=C(O)CC(C(=O)O)C(O)C(=O)O MAGPAWISKVSRLLGAFHNPKQVTRGFTGGVQTVTLIPGDGIGPEISAAVMKIFDAAKAPIQWEERNVTAIQGPGGKWMIPSEAKESMDKNKMGLKGPLKTPIAAGHPSMNLLLRKTFDLYANVRPCVSIEGYKTPYTDVNIVTIRENTEGEYSGIEHVIVDGVVQSIKLITEGASKRIAEFAFEYARNNHRSNVTAVHKANIMRMSDGLFLQKCREVAESCKDIKFNEMYLDTVCLNMVQDPSQFDVLVMPNLYGDILSDLCAGLIGGLGVTPSGNIGANGVAIFESVHGTAPDIAGKDMANPTALLLSAVMMLRHMGLFDHAARIEAACFATIKDGKSLTKDLGGNAKCSDFTEEICRRVKDLD val_WT_idx000775 val +nadp+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGRHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL val_WT_idx000801 val +nadh NCC(=O)O MKRHYEAVVIGGGIIGSAIAYYLAKENKNTALFESGTMGGRTTSAAAGMLGAHAECEERDAFFDFAMHSQRLYKGLGEELYALSGVDIRQHNGGMFKLAFSEEDVLQLRQMDDLDSVSWYSKEEVLEKEPYASGDIFGASFIQDDVHVEPYFVCKAYVKAAKMLGAEIFEHTPVLHVERDGEALFIKTPSGDVWANHVVVASGVWSGMFFKQLGLNNAFLPVKGECLSVWNDDIPLTKTLYHDKCYIVPRKSGRLVVGATMKPGDWSETPDLGGLESVMKKAKTMLPAIQNMKVDRFWAGLRPGTKDGKPYIGRHPEDSRILFAAGHFRNGILLAPATGALISDLIMNKEVNQDWLHAFRIDRKEAVQI val_MD_idx004486 val +nadp+ O=C(O)[C@H]1NCC[C@@H]1O MRSTKVIHIVGCHAEGEVGDVIVGGVAPPPGETVWEQSRFIANDETLRNFVLNKPRGGVFRHVNLLVPPKDPRAQMGFIIMEPADTPPMSGSNSICVSTVLLDSGIIAMQEPVTHMVLEAPGGIIEVEAECRNGKAERISVRNVPSFADRLDAPLDVTGLGTIMVDTAYGGDSFVIVDAAQIGMKIEPGQARELAEIGVKITKAANEQLGFRHPERDWRHISFCQITEPVTREGDVLTGVNTVAIRPAKFDRSPTGTGCSARMAVLHAKGQMKAGERFIGKSVLGTEFHCRLDKVLELGGKPAISPIISGRAWVTGTSQLMLDPSDPFPHGYRLSDTWPRDE val_WT_idx004318 val +l-lactate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O MDQIRLTHLRQLEAESIHIIREVAAEFSNPVMLYSIGKASSVMLHLARKAFYPGTLPFPLLHVDTGWKFREMYEFRDRTAKAYGCELLVHKNPEGVAMGINPFVHGSAKHTDIMKTEGLKQALNKYGFDAAFGGARRDEEKSRAKERIYSFRDRFHRWDPKNQRPELWHNYNGQINKGESIRVFPLSNWTEQDIWQYIWLENIDIVPLYLAAERPVLERDGMLMMIDDNRIDLQPGEVIKKRMVRFRTLGCWPLTGAVESNAQTLPEIIEEMLVSTTSERQGRVIDRDQAGSMELKKRQGYF val_MD_idx001605 val +nh3 COc1cc(/C=C/COC(C)=O)ccc1O MEENGMKSKILIFGGTGYIGNHMVKGSLKLGHPTYVFTRPNSSKTTLLDEFQSLGAIIVKGELDEHEKLVELMKKVDVVISALAFPQILDQFKILEAIKVAGNIKRFLPSDFGVEEDRINALPPFEALIERKRMIRRAIEEANIPYTYVSANCFASYFINYLLRPYDPKDEITVYGTGEAKFAMNYEQDIGLYTIKVATDPRALNRVVIYRPSTNIITQLELISRWEKKIGKKFKKIHVPEEEIVALTKELPEPENIPIAILHCLFIDGATMSYDFKENDVEASTLYPELKFTTIDELLDIFVHDPPPPASAAF val_WT_idx005562 val +trans-cypermethrin O=C(O)Cc1cc(O)ccc1O MNRDTSPDLHYLSGFGNEFASEALPGALPVGQNSPQKAPYGLYAELLSGTAFTMARSELRRTWLYRIRPSALHPRFERLARQPLGGPLGGINPNRLRWSPQPIPAEPTDFIEGWLPMAANAGAEKPAGVSIYIYRANRSMERVFFNADGELLLVPEQGRLRIATELGVMEVEPLEIAVIPRGMKFRVELLDGQARGYIAENHGAPLRLPDLGPIGSNGLANPRDFLTPVAHYEEAEGPVQLVQKFLGEHWACELQHSPLDVVAWHGSNVPYKYDLRRFNTIGTVSFDHPDPSIFTVLTSPTSVHGMANMDFVIFPPRWMVAENTFRPPWFHRNLMNEFMGLINGAYDAKAEGFLPGGASLHGVMSAHGPDAETCEKAIAADLAPHKIDNTMAFMFETSQVLRPSLQALECPQLQADYDSCWATLPSTFNPNRR val_WT_idx006592 val +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPGRKHIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNSHSYCFEILERR val_MD_idx000855 val +3-methylcyclohexanone N=C(N)NCCS(=O)(=O)O MQVEPLKSLQQKIVNDEANRSFTKKHLTNRIVDLYADKKTSFGGSLAQCVSHNARNPRCILPRACDLDAYEAFREFFDAVIIDYHKVKGDKITHPKSDFGDLKSLNFKDLNADGNMVVSTRVRLGRTVAGYGFCPTISNEQRLELEKKISTALKDLSGEFKGTYYPLTGMKEEDRKKLVEKHFLFRDDDSVLRDAGGYIDWPNGRGIFINEKENFLVWVNEEDHIRVISMQKGGDLIAVYKRLANAISELGKSLTFATNDRFGFITFCPSNLGTTLRASVHARVPYLSALPNFEQICEKYNIQARGTHGEHTASVGGVYDLSNKRRLGLTEIEAVTEMYNGVQALLDLEKQLAAYNKDAPAGVMPVEPLTYLSHLLEAADPVKNYTRKHLTPEIIKKYDGVRTTHGATLAHMVRNGAYNPHSICPRTGEAECYTKFVDYLDAVILDYHGVSDPAFKHPPPTFGDLNNLPFGDVDPEGKFVVSTRVRVGRSVDGFLFSTIMSKQDRLDLETKVSTALKSLTGDHAGSYYPLANMSEATRKQLVEDHFLFKNDDPVLRDAGGYRDWPHGRGIFHNANKTFLVWLCEEDHMRIISMQKGGDLAAVYKRLIQGIQAIEKTLPFAHSDKYGYITCCPSNLGTTMRASVLLKIPKLSAQKAKLDEVCAKYRLQARGLHGEHTESPEGIHDISNKRRLGLTELEAAKEMADGVAQMIAIEKSLP val_WT_idx009942 val +n-acetyl-d-glucosamine CC(/C=C\C(=O)[O-])=C/C(=O)[O-] MSQGFVIGRVLAQRLDIPFSQPIRMSFGTLDRLNLLLVRLIDENGIEGVGEATVMGGPYWGGESIEAVEAAVVKYLGPQLIGQRFRGLEEFSYRLSKTVKGNAAARSALEMAAFDLVGKQLGVSASALLGGRCRDRLQVAWTLSTGSEGGDIAEGERAIQARGHTRFKLKFGSGDPDAELLRVAGIAEAFRGRASIILDINQGWDLGTALRYFPVLEEAGVECIEQPLAALDLHGAARLKASTSMEIIADEVLTDLRSAFEVATANAASAVSLKPNRDGGMLAAKRVATVASASGLKIYGGTALESSLGTAASALIYASLPSLQLGTELFGPLRLQADIVKAPLLPIDGHLDVPTGEGLGVVLDEDLIRSLSVDVLH val_WT_idx013744 val +l-homocysteine N=C(O)CCC(N=C(O)OCc1ccccc1)C(O)=NCC(=O)O MRIRRRALVFATMSAVLCTAGFMPSAGEAAADNGAGEETKSYAETYRLTADDVANINALNESAPAASSAGPSFRAPDSDDRVTPPAEPLDRMPDPYRPSYGRAETVVNNYIRKWQQVYSHRDGRKQQMTEEQREWLSYGCVGVTWVNSGQYPTNRLAFASFDEDRFKNELKNGRPRSGETRAEFEGRVAKESFDEEKGFQRAREVASVMNRALENAHDESAYLDNLKKELANGNDALRNEDARSPFYSALRNTPSFKERNGGNHDPSRMKAVIYSKHFWSGQDRSSSADKRKYGDPDAFRPAPGTGLVDMSRDRNIPRSPTSPGEGFVNFDYGWFGAQTEADADKTVWTHGNHYHAPNGSLGAMHVYESKFRNWSEGYSDFDRGAYVITFIPKSWNTAPDKVKQGWP val_WT_idx008549 val +sucrose OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O MSVAYNPQTKQFHLRAGKASYVMQLFRSGYLAHVYWGKAVRDVRGARAFPRLDRAFSPNPDPSDRTFSLDTLLQEYPAYGNTDFRAPAYQVQLENGSTVTDLRYKTHRIYKGKPRLNGLPATYVEHEQEAETLEIVLGDALIGLEVTLQYTAYEKWNVITRSARFENKGGERLKLLRALSMSVDFPTADYDWIHLPGAWGRERWIERRPLVTGVQAAESRRGASSHQQNPFIALVAKNADEHQGEVYGFSFVYSGNFLAQIEVDQFGTARVSMGINPFDFTWLLQPGESFQTPEVVMVYSDQGLNGMSQTYHELYRTRLARGAFRDRERPILINNFEATYFDFNEEKIVNIARTAAELGIELVVLDDGWFGERDDDRRSLGDWIVNRRKLPNGLDGLAKQVNELGLQFGLWVEPEMVSPNSELYRKHPDWCLHVPNRPRSEGRNQLVLDYSREDVCDYIIETISNVLASAPITYVKWDMNRHMTEIGSSALPPERQRETAHRYMLGLYRVMDEITSRFPHILFESCSGGGGRFDPGMLYYMPQTWTSDNTDAVSRLKIQYGTSLVYPISAMGAHVSAVPNHQVGRVASLKTRGHVAMSGNFGYELDITKLTETEKQMMKQQVAFYKDVRRLVQFGTFYRLLSPFEGNEAAWMFVSADRSEALVAYFRVLAEANAPLSYLRLKGLDSNQDYEIEGLGVYGGDELMYAGVALPYRSSDFISMMWRLKAVQQ val_MD_idx006982 val +s-adenosyl-l-homocysteine O=[N+]([O-])c1ccc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)cc1 MNVASRVVVNADRVKGTINRNIYGHFSEHLGRCIYEGLWVGEDSPIPNTNGIRNDVLEALKQMKIPVLHWPGGCFADEYHWKDGVGPREKRKRMVNTHWGGVIENNHFGTHEFMMLCELLGCEPYISGNVGSGTVQEMSEWVEYITFDGESPMANWRRENGREKPWRIKYWGVGNENWGCGGNMRAEYYADLYRQFQTYLRNYGDNKLHKIACGANTADYHWTEVLMKQAAPFMHGLSLHYYTVPGPWEKKGPATGFTTDEWWVTLKKALFMDRLVTKHSAIMDVYDPDKRIDLIVDEWGTWYDVEPGTNPGFLYQQNSIRDALVAGATLHIFHRHCDRVRMANIAQLVNVLQSVILTEGERMLLTPTYHVFNMFKVHQDAELLDTWESVERTGPEGELPKVSVSASRAADGKIHISLCNLDFETGASVDIELRGLNGGVSATGTTLTSGRIDGHNTFDEPERVKPAPFRDFKLEGGHLNASLPPMSVTVLELTAG val_MD_idx007069 val +cephalexin Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@H]2OP(=O)(O)O[C@H]21 MDDKPNPEALSDSSERLFSFGVIADVQFADLEDGFNYQGTRRRYYRHSLLHLQGAIEDWNNESSMPCCVLQLGDIIDGYNAQYNASKKSLELVMDMFKRLKVPVHHTWGNHEFYNFSREYLTHSKLNTKFLEDQIVHHPETMPSEDYYAYHFVPFPKFRFILLDAYDLSVLGVDQSSPKYEQCMKILREHNPNTELNSPQGLSEPQFVQFNGGFSQEQLNWLNEVLTFSDTNQEKVVIVSHLPIYPDASDNVCLAWNYRDALAVIWSHECVVCFFAGHTHDGGYSEDPFGVYHVNLEGVIETAPDSQAFGTVHVYPDKMMLKGRGRVPDRIMNYKKERAFHC val_MD_idx007630 val +methyl benzoylformate CCCCC/C=C\C/C=C\CCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MSANFTDKNGRQSKGVLLLRTLAMPSDTNANGDIFGGWIMSQMDMGGAILAKEIAHGRVVTVAVESMNFIKPISVGDVVCCYGQCLKVGRSSIKIKVEVWVKKVASEPIGERYCVTDAVFTFVAVDNNGRSRTIPRENNQELEKALALISEQPL val_WT_idx010679 val +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRDGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY val_MD_idx002687 val +l-kynurenine O=C(O)C(=O)Cc1ccc(O)cc1 MTTYSDKGAKPERGRFLHFHSVTFWVGNAKQAASFYCSKMGFEPLAYRGLETGSREVVSHVIKQGKIVFVLSSALNPWNKEMGDHLVKHGDGVKDIAFEVEDCDYIVQKARERGAKIMREPWVEQDKFGKVKFAVLQTYGDTTHTLVEKMNYIGQFLPGYEAPAFMDPLLPKLPKCSLEMIDHIVGNQPDQEMVSASEWYLKNLQFHRFWSVDDTQVHTEYSSLRSIVVANYEESIKMPINEPAPGKKKSQIQEYVDYNGGAGVQHIALKTEDIITAIRHLRERGLEFLSVPSTYYKQLREKLKTAKIKVKENIDALEELKILVDYDEKGYLLQIFTKPVQDRPTLFLEVIQRHNHQGFGAGNFNSLFKAFEEEQNLRGLTNMETNGVVPGM val_MD_idx003553 val +thymidine CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O MFPIKKRKAIKNNNINAAQIPKHIAIIMDGNRRWAKQKKMPRIKGHYEGMQTVKKITRYASDLGVKYLTLYAFSTENWSRPKDEVNYLMKLPGDFLNTFLPELIEKNVKVETIGFIDDLPDHTKKAVLEAKEKTKHNTGLTLVFALNYGGRKEIISAVQLIAERYKSGEISLDEISETHFNEYLFTANMPDPELLIRTSGEERLSNFLIWQCSYSEFVFIDEFWPDFNEESLAQCISIYQNRHRRFGGL val_MD_idx005728 val +glycine O=C(O)[C@@H]1CCCN1 MKFSRSIQAIDSHTAGEATRIVVGGIPNIKGNSMPEKKEYLEENLDYLRTAIMLEPRGHNDMFGSVMTQPCCPDADFGIIFMDGGGYLNMCGHGTIGAMTAAIETGVVPAVEPVTHVVMEAPAGIIRGDVTVVDGKAKEVSFLNVPAFLYKEGVEVDLPGVGTVKFDISFGGSFFAIIHASQLGLKIEPQNAGKLTELAMKLRDIINEKIEIQHPTLAHIKTVDLVEIYDEPTHPEATYKNVVIFGQGQVDRSPCGTGTSAKLATLHAKGELKVGEKFVYESILGTLFKGEIVEETKVADFNAVVPKITGSAYITGFNHFVIDEEDPLKHGFILK val_WT_idx013420 val +nadph CSCC[C@H](N=CO)C(=O)O MTSKGPEEEHPSVTLFRQYLRIRTVQPKPDYGAAVAFFEETARQLGLGCQKVEVAPGYVVTVLTWPGTNPTLSSILLNSHTDVVPVFKEHWSHDPFEAFKDSEGYIYARGAQDMKCVSIQYLEAVRRLKVEGHRFPRTIHMTFVPDEEVGGHQGMELFVQRPEFHALRAGFALDEGIANPTDAFTVFYSERSPWWVRVTSTGRPGHASRFMEDTAAEKLHKVVNSILAFREKEWQRLQSNPHLKEGSVTSVNLTKLEGGVAYNVIPATMSASFDFRVAPDVDFKAFEEQLQSWCQAAGEGVTLEFAQKWMHPQVTPTDDSNPWWAAFSRVCKDMNLTLEPEIMPAATDNRYIRAVGVPALGFSPMNRTPVLLHDHDERLHEAVFLRGVDIYTRLLPALASVPALPSDS val_WT_idx011662 val +12-hydroxydodecanoic acid OCc1ccccc1 MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAVGICGTDDHVVSGTMVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLAIPQCGKCRICKNPESNYCLKNDVSNPQGTLQDGTSRFTCRRKPIHHFLGISTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAIMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSMNPMLLLTGRTWKGAILGGFKSKECVPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTILMF val_WT_idx000094 val +shikimate OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O MLKKSKVKEIQEKVYEALKKANIAITPEEKENIEVADFGLGDLENTGLQLLVYVNTDRYCAKELVLFPGQTCPEHRHPPVNGKPGKQETFRCRYGKVYLYVEGEKTENPHCRPPKGSEQYYTVWHEIELNPGEQYTIEPNTLHWFQAGEEGAIVSEFSSHSDDESDIFTDPRIKRIPEIED val_WT_idx013601 val +lactose C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O MPKFMAPSWAPILNHTSSLRLQPLPPSAVSMDSSRLENERLDLSKTLTLDSIRESLIRQEDSIIYNLIERAQYSYNAPTYDPESFQLPGFNGSLVEYMLKETEVLHSKVGRYKSPDEQPFFPNDLPEPLLPPLNYPQVLHPAAASININDTIWKMYYDELLPRFAAEGDDGNYGSAALCDALSLQALSKRIHYGKFVAEAKFRDSPQEYTPAIRAQDKDALMKILTFEAVEAMVLRRVEQKAMVFGQEVSLDGKGSEAVYKIKPSVVARLYGEWVMPLTKQVQVEYLLRRLD val_WT_idx013717 val +d-alanine O=C=O MSPQTETKASVGFQAGVKDYKLTYYTPEYETKDTDILAAFRVTPQPGVPPEEAGAAVAAESSTGTWTTVWTDGLTSLDRYKGRCYHIEPVAGEDNQWICYVAYPLDLFEEGSVTNMFTSIVGNVFGFKALRALRLEDLRIPVAYSKTFQGPPHGIQVERDKLNKYGRPLLGCTIKPKLGLSAKNYGRACYECLRGGLDFTKDDENVNSQPFMRWRDRFVFCAEALYKAQAETGEIKGHYLNATAGTCEEMIKRAVFARELGVPIVMHDYITGGFTANTSLAHYCRDNGLLLHIHRAMHAVIDRQKNHGMHFRVLAKALRMSGGDHIHSGTVVGKLEGEREMTLGFVDLLRDDFIEKDRARGIFFTQDWASMPGVIPVASGGIHVWHMPALTEIFGDDSVLQFGGGTLGHPWGNAPGAAANRVALEACVQARNEGRDLAREGNEIIRAACKWSPELAAACEVWK val_WT_idx012663 val +d-sorbitol O=C1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O MTALTLAPCDLVVADLGGTTLRVGRITAGTSEVHDVKRVPTNGLGRYGALAPQELQDRVMEQLTREIAAHLTRPGQAPAQAVAVSFAGPMTADGVVLAGPTLWGGPAAPLPVADVLTQRLGLPVVAANDVTAAAWRYAAAEPEPFCLTTVSSGIGNKVFRHGEIVIDQLGYGGEIGHWLVDHAEDAAPCECGGRGHLGAIASGRGALFAVRAAAAADASAFARSALAGPSGGVPEAITNEAFAAAARAGDTFARESLRRSLRPLASAVSLLFTAIGVRRYLFVGGFALALGDTFLTLLGDELVRVGCFGLDEYATRAMLALGEDDDDHCLIGIGQLAAARLGAPRAVEVTA val_WT_idx009667 val +2-phospho-d-glycerate NCC[C@H](O)C(O)=N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O[C@@H]2O[C@H](CO)[C@H](O)[C@H]2O)[C@H]1O MNIKPASEASLKDWLELRNKLWSDSEASHLQEMHQLLAEKYALQLLAYSDHQAIAMLEASIRFEYVNGTETSPVGFLEGIYVLPAHRRSGVATMLIRQAEVWAKQFSCTEFASDAALDNVISHAMHRSLGFQETEKVVYFSKKID val_WT_idx008456 val +propionylthiocholine Cc1ccc(O)c(O)c1 MSIRSLGYMGFAVSDVAAWRSFLTQKLGLMEAGTTDNGDLFRIDSRAWRIAVQQGEVDDLAFAGYEVADAAGLAQMADKLKQAGIAVTTGDASLARRRGVTGLITFADPFGLPLEIYYGASEVFEKPFLPGAAVSGFLTGEQGLGHFVRCVPDSDKALAFYTDVLGFQLSDVIDMKMGPDVTVPAYFLHCNERHHTLAIAAFPLPKRIHHFMLEVASLDDVGFAFDRVDADGLITSTLGRHTNDHMVSFYASTPSGVEVEYGWSARTVDRSWVVVRHDSPSMWGHKSVRDKAAARNKA val_WT_idx006564 val +5-hydroxymethylfurfural O[C@@H]1[C@@H](O)[C@H](OCCc2ccccc2)O[C@H](CO[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@H]1O MMAAKGSVVVGVLAIVAYALVVSEVAIAAQISSFNRTSFPDGFVFGAASSAYQFEGAAKEGGKGPNIWDTFTHEFPGKISNGSTGDVADDFYHRYKEDVKVLKFIGLDGFRMSISWARVLPRGKLSGGVNKEGIAFYNNVINDLLSKGIQPFITIFHWDLPQALEDEYGGFLSPHIVNDFRDFAELCFKEFGDRVKHWITMNEPWSYSYGGYDAGLLAPGRCSAFMAFCPKGNSGTEPYIVTHNLLLSHAAAVKLYKEKYQAYQKGQIGITLVTYWMIPYSNSKADKDAAQRALDFMYGWFIEPLSFGEYPKSMRRLVGKRLPRFTKEQAMLVKGSFDFLGLNYYIANYVLNVPTSNSVNLSYTTDSLSNQTAFRNGVAIGRPTGVPAFFMYPKGLKDLLVYTKEKYNDPVIYITENGMGDNNNVTTEEGIKDPQRVYFYNQHLLSLKNAIAAGVKVKGYFTWAFLDNFEWLSGYTQRFGIVYVDFKDGLKRYPKHSALWFKKFLLK val_WT_idx011028 val +benzyl d-glucuronate Cc1cccc(O)c1O MKKGVMRPGHIQLRVLNLESALAHYRDLLGLIEVDRDDFGRAYLKAWTEVDKFSLVLREADEPGMDFMGFKVVDEDALRQLERDLTAYGCAVEQLPAGELNSCGRRVRFQAPSGHHFELYADKEYTGKWGVNEVNPEAWPRDLKGMAAVRFDHALMYGDELPATYDLFTKVLGFYLAEQVLDENGTRVAQFLSLSTKAHDVAFIHHPEKGRLHHVSFHLETWEDLLRAADLISMTDTSIDIGPTRHGLTHGKTIYFFDPSGNRNEVFCGGDYNYPDHKPVTWTTDQLGKAIFYHDRILNERFMTVLT val_WT_idx006532 val +3-(2'-methylthio)ethylmalate O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O MDTHKVFVNRIINMRKIKLIGLDMDHTLIRYNSKNFESLVYDLVKERLAESFHYPEEIKKFKFNFDDAIRGLVIDSKNGNILKLSRYGAIRLSYHGTKQISFSDQKKIYRSIYVDLGDPNYMAIDTSFSIAFCILYGQLVDLKDTNPDKMPSYQAIAQDVQYCVDKVHSDGTLKNIIIKNLKKYVIREKEVVEGLKHFIRYGKKIFILTNSEYSYSKLLLDYALSPFLDKGEHWQGLFEFVITLANKPRFFYDNLRFLSVNPENGTMTNVHGPIVPGVYQGGNAKKFTEDLGVGGDEILYIGDHIYGDILRLKKDCNWRTALVVEELGEEIASQIRALPIEKKIGEAMAIKKELEQKYVDLCTRSIDESSQQYDQEIHDLQLQISTVDLQISRLLQEQNSFYNPKWERVFRAGAEESYFAYQVDRFACIYMEKLSDLLEHSPMTYFRANRRLLAHDIDI val_WT_idx010823 val +isocitrate O=P(O)(O)OC[C@@H](O)[C@@H](O)c1c[nH]c2ccccc12 MERYESLFAQLKERKEGAFVPFVTLGDPGIEQSLKIIDTLIEAGADALELGIPFSDPLADGPTIQNATLRAFAAGVTPAQCFEMLALIRQKHPTIPIGLLMYANLVFNKGINEFYAQCEKVGVDSVLVADVPVEESAPFRQAALRHNVAPIFICPPNADDDLLRQIASYGRGYTYLLSRAGVTGAENRAALPLNHLVAKLKEYNAAPPLQGFGISAPDQVKAAIDAGAAGAISGSAIVKIIEQHINEPEKMLAALKVFVQPMKAATRS val_MD_idx002150 val +nadp+ CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MNCKNMDTSYEIINYLTKDELDIDLSCMDKKERYKIWKRLPKCELHCHLDVCFSVDFFLNVIRKYNIQPNMSDEEIIDYYLFSKPGKSLDEFVEKALRLTDIYIDYTVVEDLAKHAVFNKYKEGVVLMEFRYSPSFMSFKHNLDKDLIHEAIVKGLNEAVALLEYKIQVGLLCTGAGGLSHERMKEAAEFCIKHKKDFVGYDHAGHEVDLKPFKDIFDNIREEGISLSVHAGEDVSIPNLNSLYTAINLLHVKRIGHGIRVSESQELIDLVKEKDILLEVCPISNVLLNNVKSMDTHPIRMLYDAGVKVSVNSDDPGMFLTNITDNYEELYTHLNFTLADFMKMNLWAVQKSFVDPDIKNKIISKYF val_MD_idx001949 val +4-nitrobenzaldehyde Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MDPNSTVSGDGQATAAIEHRSFARIGFLGNPSDVYFGRTISLTIGNFWASVKLEPSEHLVIKPHPFHDLVQFTSLDHLLNRLQNEGYYGGVRLLMAICKVFRNYCKENDIQLHQANFSLSYDTNIPRQTGLSGSSAIVSAALNCLLDFYNVRHLIKVQVRPNIVLSAEKELGIVAGLQDRVAQVYGGLVHMDFSKEHMDKLGHGIYTPMDISLLPPLHLIYAENPSDSGKVHSMVRQRWLDGDEFIISSMKEVGSLAEEGRTALLNKDHSKLVELMNLNFDIRRRMFGDECLGAMNIEMVEVARRVGAASKFTGSGGAVVVFCPEGPSQVKLLEEECRKAGFTLQPVKIAPSCLNDSDIQTL val_WT_idx009768 val +phosphoenolpyruvate C[C@@H](O)[C@H](N)C(=O)O MADSQPLSGAPEGAEYLRAVLRAPVYEAAQVTPLQKMEKLSSRLDNVILVKREDRQPVHSFKLRGAYAMMAGLTEEQKAHGVITASAGNHAQGVAFSSARLGVKALIVMPTATADIKVDAVRGFGGEVLLHGANFDEAKAKAIELSQQQGFTWVPPFDHPMVIAGQGTLALELLQQDAHLDRVFVPVGGGGLAAGVAVLIKQLMPQIKVIAVEAEDSACLKAALDAGHPVDLPRVGLFAEGVAVKRIGDETFRLCQEYLDDIITVDSDAICAAMKDLFEDVRAVAEPSGALALAGMKKYIALHNIRGERLAHILSGANVNFHGLRYVSERCELGEQREALLAVTIPEEKGSFLKFCQLLGGRSVTEFNYRFADAKNACIFVGVRLSRGLEERKEILQMLNDGGYSVVDLSDDEMAKLHVRYMVGGRPSHPLQERLYSFEFPESPGALLCFLNTLGTYWNISLFHYRSHGTDYGRVLAAFELGDHEPDFETRLNELGYDCHDETNNPAFRFFLAG val_MD_idx008403 val +gtp O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 MAPSIFSDEPQHGNTTKPYSHDPSASTPASSQQNGNTPHDQNGSSCVVDKKKGRHAGAGHKSILQSDALYQYVLETSVYPRENPYQRELREITEKHPWNLMTTPPDEGQFLMLLMKLINAKNTMELGVYTGYSLLSTALALPDDGKIIAMDINRENYELGAPVIEKAGLSHKVDFREGLILPQLDEMLLEERNLGFFDFIFVDADKDNYVKYHERLIKLVKVGGVIGYDNTLWNGSLVAPEDAPYPKYICHYRPFVLELNRVLAGDKRIEISQVPIGDGLTLCRRIK val_WT_idx008030 val +4-methylumbelliferyl-beta-d-xylopyranoside OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O MSFRSLLALSGLVCTGLANVISKRATLDSWLSNEATVARTAILNNIGADGAWVSGADSGIVVASPSTDNPDYFYTWTRDSGLVLKTLVDLFRNGDTSLLSTIENYISAQAIVQGISNPSGDLSSGAGLGEPKFNVDETAYTGSWGRPQRDGPALRATAMIGFGQWLLDNGYTSTATDIVWPLVRNDLSYVAQYWNQTGYDLWEEVNGSSFFTIAVQHRALVEGSAFATAVGSSCSWCDSQAPEILCYLQSFWTGSFILANFDSSRSGKDANTLLGSIHTFDPEAACDDSAFQPCSPRALANHKEVVDSFRSIYTLNDGLSDSEAVAVGRYPEDTYYNGNPWFLCTLAAAEQLYDALYQWDKQGSLEVTDVSLDFFKALYSDAATGTYSSSSSTYSSIVDAVKTFADGFVSIVETHAASNGSMSEQYDKSDGEQLSARDLTWSYAALLTANNRRNSVVPASWGETSASSVPGTCAATSAIGTYSSVTVTSWPSIVATGGTTTTATPTGSGSVTSTSKTTATASKTSTSTSSTSCTTPTAVAVTFDLTATTTYGENIYLVGSISQLGDWETSDGIALSADKYTSSDPLWYVTVTLPAGESFEYKFIRIESDDSVEWESDPNREYTVPQACGTSTATVTDTWR val_MD_idx007011 val +fumarate CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNNWHGDCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGCMLKDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP val_MD_idx001878 val +nadph C=C(OP(=O)(O)O)C(=O)O MRVNNGLTPQELEAYGISDVHDIVYNPSYDLLYQEELDPSLTGYERGVLTNLGAVAVDTGIFTGRSPKDKYIVRDDTTRDTFWWADKGKGKNDNKPLSPETWQHLKGLVTRQLSGKRLFVVDAFCGANPDTRLSVRFITEVAWQAHFVKNMFIRPSDEELAGFKPDFIVMNGAKCTNPQWKEQGLNSENFVAFNLTERMQLIGGTWYGGEMKKGMFSMMNYLLPLKGIASMHCSANVGEKGDVAVFFGLSGTGKTTLSTDPKRRLIGDDEHGWDDDGVFNFEGGCYAKTIKLSKEAEPEIYNAIRRDALLENVTVREDGTIDFDDGSKTENTRVSYPIYHIDNIVKPVSKAGHATKVIFLTADAFGVLPPVSRLTADQTQYHFLSGFTAKLAGTERGITEPTPTFSACFGAAFLSLHPTQYAEVLVKRMQAAGAQAYLVNTGWNGTGKRISIKDTRAIIDAILNGSLDNAETFTLPMFNLAIPTELPGVDTKILDPRNTYASPEQWQEKAETLAKLFIDNFDKYTDTPAGAALVAAGPKL val_WT_idx012730 val +nadph O=C([O-])C(=O)CS MSQSISSSTKAEEVVSVDVSQAKTLLQSGHQYLDVRTQDEFRRGHCEAAKIVNIPYMLNTPQGRVKNQEFLEQVSSLLNPADDILVGCQSGARSLKATTELVAAGYKKVRNVGGGYLAWVDHSFPINTEEEEPSAN val_WT_idx010215 val +d-galactose Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MTVTTPFVNGTSYCTVTAYSVQSYKAAIDFYTKFLSLENRSSPDENSTLLSNDSISLKILLRPDEKINKNVEAHLKELNSITKTQDWRSHATQSLVFNTSDILAVKDTLNAMNAPLQGYPTELFPMQLYTLDPLGNVVGVTSTKNAVSTKPTPPPAPEASAESGLSSKVHSYTDLAYRMKTTDTYPSLPKPLNRPQKAIAVMTSGGDAPGMNSNVRAIVRSAIFKGCRAFVVMEGYEGLVRGGPEYIKEFHWEDVRGWSAEGGTNIGTARCMEFKKREGRLLGAQHLIEAGVDALIVCGGDGSLTGADLFRSEWPSLIEELLKTNRISNEQYERMKHLNICGTVGSIDNDMSTTDATIGAYSALDRICKAIDYVEATANSHSRAFVVEVMGRNCGWLALLAGIATSADYIFIPEKPATSSEWQDQMCDIVSKHRSRGKRTTIVVVAEGAIAADLTPISPSDVHKVLVDRLGLDTRITTLGHVQRGGTAVAYDRILATLQGLEAVNAVLESTPDTPSPLIAVNENKIVRKPLMESVKLTKAVAEAIQAKDFKRAMSLRDTEFIEHLNNFMAINSADHNEPKLPKDKRLKIAIVNVGAPAGGINSAVYSMATYCMSQGHRPYAIYNGWSGLARHESVRSLNWKDMLGWQSRGGSEIGTNRVTPEEADLGMIAYYFQKYEFDGLIIVGGFEAFESLHQLERARESYPAFRIPMVLIPATLSNNVPGTEYSLGSDTALNALMEYCDVVKQSASSTRGRAFVVDCQGGNSGYLATYASLAVGAQVSYVPEEGISLEQLSEDIEYLAQSFEKAEGRGRFGKLILKSTNASKALSATKLAEVITAEADGRFDAKPAYPGHVQQGGLPSPIDRTRATRMAIKAVGFIKDNQAAIAEARAAEENFNADDKTISDTAAVVGVKGSHVVYNSIRQLYDYETEVSMRMPKVIHWQATRLIADHLVGRKRVD val_WT_idx002579 val +nadph N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 MALVKEVLVVLNRLSPFELQESWDNSGLNVGSENSEFSEIVACLEITLKIALNAPQNALIITHHPLIFKPLKTLNDEIYPGNILKILIQKNVSVISMHTNFDKTHLNKHFAHALLEFDGLVEKGLMLVKENANIEFDALVKKIKSSLGVGSLACVKSSQTIKDLAFVCGSGASMFSSLKAQSCLITGDVKYHDAMIAQSLGISLIDATHYYSERGFALIVAEILHSFNYLVTIENFKNPLQII val_WT_idx003838 val +laminarin CC(O)=N[C@H]1[C@H](Oc2ccc3c(C)cc(=O)oc3c2)O[C@H](CO)[C@@H](O)[C@@H]1O MWSRRIPLFIFGVLVLILSVAAEDVVWRWSCDNGKCVKLKNDPRSSEPALSLEACKMFCNEYGLLWPRPTGEADLGNFLSKINLNSIEVKILKKGATDDLMEAAAKRFKEQVSLAIPRGSTPKLTGKAVDVYLVNENPNEKAFSLEMDESYGLRVSPSGADRVNATITANSFFGMRHGLETLSQLFVFDDIRDHLLMVRDVNISDKPVYPYRGILLDTARNYYSIESIKRTIEAMAAVKLNTFHWHITDSQSFPFVTTKRPNLYKFGALSPQKVYTKAAIREVVRFGLERGVRVLPEFDAPAHVGEGWQDTDLTVCFKAEPWKSYCVEPPCGQLNPTKDELYQYLEDIYSDMAEVFDTTDIFHMGGDEVSEACWNSSDSIQNFMMQNRWDLDKESFLKLWNYFQQKAQDKAYKAFGKKLPLILWTSTLTNYKHIDDYLNKDDYIIQVFTTGVDPQIKGLLEKGYRLIMSNYDALYFDCGYGAWVGAGNNWCSPYIGWQKVYDNSPAVIALEHRDQVLGGEAALWSEQSDTSTLDGRLWPRAAALAERLWAEPATSWQDAEYRMLHIRERLVRMGIQAESLQPEWCYQNEGYCYS val_MD_idx007040 val +ctp CC(=O)Oc1ccc([N+](=O)[O-])cc1 MKVVKEFSVCGGRLIKLSHNSNSTKTSMNVNIYLPKHYYAQDFPRNKRIPTVFYLSGLTCTPDNASEKAFWQFQADKYGFAIVFPDTSPRGDEVANDPEGSWDFGQGAGFYLNATQEPYAQHYQMYDYIHKELPQTLDSHFNKNGDVKLDFLDNVAITGSSMGGYGAICGYLKGYSGKRYKSCSAFAPIVNPSNVPWGQKAFKGYLGEEKAQWEAYDPCLLIKNIRHVGDDRILIHVGDSDPFLEEHLKPELLLEAVKATSWQDYVEIKKVHGFDHSYYFVSTFVPEHAEFHARNLGLI val_MD_idx006733 val +alpha-d-galactose 1-phosphate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITWKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTACGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV val_MD_idx006273 val +ump Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 MATPPKRSCPSFSASSEGTRIKKISIEGNIAAGKSTFVNILKQLCEDWEVVPEPVARWCNVQSTQDEFEELTMSQKNGGNVLQMMYEKPERWSFTFQTYACLSLIRAQLASLNGKLKDAEKPVLFFERSVYSARYIFASNLYESECMNETEWTIYQDWHDWMNNQFGQSLELDGIIYLQATPETCLHRIYLRGRNEEQGIPLEYLEKLHYKHESWLLHRTLKTNFDYLQEVPILTLDVNEDFKDKYESLVEKVKEFLSTL val_MD_idx006225 val +acetylthiocholine CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-] MPSYTVTVATGSQWFAGTDDYIYLSLVGSAGCSEKHLLDKPFYNDFERGAVDSYDVTVDEELGEIQLVRIEKRKYWLNDDWYLKYITLKTPHGDYIEFPCYRWITGDVEVVLRDGRAKLARDDQIHILKQHRRKELETRQKQYRWMEWNPGFPLSIDAKCHKDLPRDIQFDSEKGVDFVLNYSKAMENLFINRFMHMFQSSWNDFADFEKIFVKISNTISERVMNHWQEDLMFGYQFLNGCNPVLIRRCTELPEKLPVTTEMVECSLERQLSLEQEVQQGNIFIVDFELLDGIDANKTDPCTLQFLAAPICLLYKNLANKIVPIAIQLNQIPGDENPIFLPSDAKYDWLLAKIWVRSSDFHVHQTITHLLRTHLVSEVFGIAMYRQLPAVHPIFKLLVAHVRFTIAINTKAREQLICECGLFDKANATGGGGHVQMVQRAMKDLTYASLCFPEAIKARGMESKEDIPYYFYRDDGLLVWEAIRTFTAEVVDIYYEGDQVVEEDPELQDFVNDVYVYGMRGRKSSGFPKSVKSREQLSEYLTVVIFTASAQHAAVNFGQYDWCSWIPNAPPTMRAPPPTAKGVVTIEQIVDTLPDRGRSCWHLGAVWALSQFQENELFLGMYPEEHFIEKPVKEAMARFRKNLEAIVSVIAERNKKKQLPYYYLSPDRIPNSVAI val_WT_idx006550 val +pyruvate N[C@@H](CCC=O)C(=O)O MSRLLSRQHLAAVRRSAPFACVSRWLHTPSFATVSPQEVSGSSPAEVQNFVQGSWTASANWNWIVDPLNGDKFIKVAEVQGTEIKSFMESLSKCPKHGLHNPLKAPERYLMYGDISAKAAHMLGQPTVLDFFAKLIQRVSPKSYQQALAEVQVSQKFLENFCGDQVRFLARSFAVPGNHLGQRSNGYRWPYGPVAIITPFNAPLEIPLLQLMGALYMGNKPVLKVDSKVSIVMEQMIRLLHDCGLPAEDMDFINSDGAVMNKLLLEANPKMTLFTGSSRVAEKLAADLKGRVKLEDAGFDWKILGPDVQEVDYVAWVCDQDAYACSGQKCSAQSVLFMHKNWSSSGLLEKMKKLSERRKLEDLTIGPVLTVTTEAMIEHMNNLLKIRGSKVLFGGEPLANHSIPKIYGAMKPTAVFVPLEEILKSGNFELVTKEIFGPFQVVTEYSEDQLELVLEACERMNAHLTAAIVSNDPLFLQDVLGRSVNGTTYAGIRARTTGAPQNHWFGPAGDPRGAGIGTPEAIKLVWSCHREIIYDVGPVPESWALPSAT val_MD_idx004089 val +nadph [O-]P([O-])[O-] MLPKLVITHRVHDEILQLLAPHCELMTNQTDSTLTREEILRRCRDAQAMMAFMPDRVDADFLQACPELRVVGCALKGFANFDVDACTARGVWLTFVPDLLTVPTAELAIGLAVGLGRHLRAADAFVRSGEFQGWQPQFYGTGLDNATVGILGMGAIGLAMADRLQGWGATLQYHEAKALDTQTEQRLGLRQVACSELFASSDFILLALPLNADTQHLVNAELLALVRPGALLVNPCRGSVVDEAAVLAALERGQLGGYAADVFEMEDWARADRPRLIDPALLAHPNTLFTPHIGSAVRAVRLEIERCAAQNIIQVLAGARPINAANRLPKAEPAAC val_MD_idx004125 val +l-tryptophan OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSWPQFMKPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ val_MD_idx003353 val +methylglyoxal OCC1(O)OC[C@@H](O)[C@H](O)[C@@H]1O MKCLVVGHVVRDIVKKGNKVLERLGGGAYYSALALSRFCDVEILTSFSNLPEEWIKELESMAKLQVVPSETTTTYELTYLDGNRRRLKLLERASPIEELPDGEYDVLLMNPVAREVPPALVTSALKKFPFVAVDIQGFIRSSSPGEIQYQPIDGSFLKGVKILHADLGEYQYLQGFSPEFVDVLLLSNGPEPGKAFLHGREYTFEPVHVGVDESTGAGDVFLGAFTGFYSQCPFVQALKRAAAFTALFLKNRSVDFSMDDVNELAMKVEVKRV val_WT_idx009799 val +dihydrofolate CSCC[C@H](N)C(=O)O MQKFFVTSALPYPNNSSPHLGNLVGALLSGDVYARFKRNQGHEVIYLCGTDEYGTTTMIRARKEGVTCRELCDKYFELHKKVYDWFNIEFDVFGRTSTTKQTEITWEIFNGLYNNGYIEEKTTVQAFCEKCDMYLADTYLKGYCYHDGCRENRVISNGDQCEICQKMIDVNKLINPFCSICLTPPIQKSTDHLYLSLDKLTPLVQQYLDRVEFDSRIMAISKAWLEIGLNPRCITRDLEWGTPIPINLDPKLEKYADKVFYVWFDAPIGYYSILANERDDWREWLNSGVTWVSTQAKDNVPFHSIVFPASVIGSNIELPLIDRICGTDYLLYEGQKFSKSQGVGLFGDKVAEISPKLGINEDYWRFYLMKIRPETQDSSFNLEEFVRIVKTDLVNNIGNFINRVFSLLEKTPYRDLNYQISPEYIEFIKKYEVSMDEFKFRDGLKICLEMSSRGNKFVQSTKPWTMIKDGLDTQEIMTEAVGICWILLNLLKPIIPKSACDMLSNLDTDNQNIFCLIGGSNINIRILNIIKLPFKNIDLKQLREFIEGKN val_WT_idx004506 val +nadh N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1 MNKNKNIGIILAGGVGSRMGLGYPKQFSKIAGKTALEHTLAIFQEHKEIDEIIIVSERTSYRRIEDIVSKLDFSKVNRIIFGGKERSDSTLSAITALQDEPENTKLIIHDAVRPLLATEIISECIAKLDKYNAVDVAIPAVDTIVHVNNDTQEIIKIPKRAEYYQGQTPQAFKLGTLKKAYDIYTQGGIEGTCDCSIVLKTLPEERVGIVSGSETNIKLTRPVDLFIADKLFQSRSHFSLRNITSIDRLYDMKDQVLVVIGGSYGIGAHIIDIAKKFGIKTYSLSRSNGVDVGDVKSIEKAFAEIYAKEHKIDHIVNTAAVLNHKTLVSMSYEEILTSINVNYTGMINAVITAYPYLKQTHGSFLGFTSSSYTRGRPFYAIYSSAAAAVVNLTQAISEEWLPDNIKINCVNPERTKTPMRTKAFGIEPEGTLLDAKTVAFASLVVLASRETGNIIDVVLKDEEYITNILADLYK val_MD_idx000229 val +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=P(O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O MAKYYNEPCHTFNEYLLIPGLSTVDCIPSNVNLSTPLVKFQKGQQSEINLKIPLVSAIMQSVSGEKMAIALAREGGISFIFGSQSIESQAAMVHAVKNFKAGFVVSDSNVKPDQTFADVLAISQRTTHNTVAVTDDGTPHGVLLGLVTQRDYPIDLTQTETKVSDMMTPFSKLVTAHQDTKLSEANKIIWEKKLNALPIIDDDQHLRYIVFRKDYDRSQVCHNELVDSQKRYLVGAGINTRDFRERVPALVEAGADVLCIDSSDGFSEWQKITIGWIREKYGDKVKVGAGNIVDGEGFRYLADAGADFIKIGIGGGSICITAEQKGIGRGQATAVIDVVAERNKYFEETGIYIPVCSDGGIVYDYHMTLALAMGADFIMLGRYFARFEESPTRKVTINGSVMKEYWGEGSSRARNWQRYDLGGKQKLSFEEGVDSYVPYAGKLKDNVEASLNKVKSTMCNCGALTIPQLQSKAKITLVSSVSIVEGGAHDVIVKDRINDYHPK val_MD_idx002673 val +sulfite CC=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MKVTVIGSGVMGHGIAELAAIAGNEVWMNDISTEILQQAMERIKWSLSKLRESGSLKEGVEQVLARIHPETDQAQALKGSDFVIEAVKEDLELKRTIFRNAEAHASPSAVLATNTSSLPISEIASVLKSPQRVVGMHFFNPPVLMPLVEIVRGKDTSDEVVKTTAEMAKSMNKETIVVKDVPGFFVNRVLLRIMEAGCYLVEKGIASIQEVDSSAIEELGFPMGVFLLADYTGLDIGYSVWKAVTARGFKAFPCSSTEKLVSQGKLGVKSGSGYYQYPSPGKFVRPTLPSTSKKLGRYLISPAVNEVSYLLREGIVGKDDAEKGCVLGLGLPKGILSYADEIGIDVVVNTLEEMRQTSGMDHYSPDPLLLSMVKEGKLGRKSGQGFHTYAHEEAKYSTIVVRVEPPLAWIVLNRPTRYNAINGDMIREINQALDSLEEREDVRVIAITGQGRVFSAGADVTEFGSLTPVKAMIASRKFHEVFMKIQFLTKPVIAVINGLALGGGMELALSADFRVASKTAEMGQPEINLGLIPGGGGTQRLSRLSGRKGLELVLTGRRVKAEEAYRLGIVEFLAEPEELESEVRKLANAIAEKSPLAVASAKLAYKLGEETHIWTGTSLEASLFGLLFSTKDFEEGVRAFLEKRKPNFRGE val_WT_idx012969 val +hypoxanthine O[C@H]1CCc2ccccc21 MSSRQPFVRLNDGHCIPALGFGTYKPIEVPKSKSLEAANLAIGVGYRHIDTAYAYQIEEEIGQAIQSNIKAGIVKREDMFITTKLWCTCFQPELVRPSLEKSLKKLQLEHVDLFIMHYPVPMKAGDNDFPLDEQGKLLLDTVDFCATWEALEKCKDAGLVKSIGVSNFNHRQLERILNKPGLKYKPVCNQVECHVYNNQSKLLDYCKSKDIVLVAFGALGTQRYKEWVDQDSPVLLNDPVLCGVAKKNKRSPALIALRYLVQRGVVPLAQSFYESEMKENLQVFEFQLSPEDMKILDGLNKNFRYLPAQFFADHPEYPFSEEY val_WT_idx005249 val +l-arginine N[C@@H](CCl)C(=O)O MTTELSADSRITALTAPLSAADIDEAARRISGVVTESPLQYCERLSEATGANVYLKREDLQAVRSYKVRGAFNLMAQLSAEELAAGVVCSSAGNHAQGFAMACRTMKTHGRVYVPAKTPKQKRDRIRYHGREFIELIAVGATYDLAAAAALEDVARTGATLVPPYDDLRTMAGQGTIAAELLDQLDTEPDLVIVPVGGGGCIAGITTYLAARTDNTSVLGVEPAGAASMIAALAAGEPVTLADVDQFVDGAAVARAGQKPFEALAAAGDMVSLTTVDEGAVCTAMLDLYQNEGIIAEPAGALSVAALLEADIEPGSTVVCLISGGNNDVSRYNEVLERSLVHLGLKHYFLVDFPQEPGALRRFLDEVLGPGDDITLFEYVKRNNRETGEALVGVELSSAADLEGLLARMGQSDIHVELLEPGSPTYRYLT val_WT_idx013201 val +isocitrate C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MRIERDLHMATGDGETSYTKNSRIQEKTMFQIKPVLEEATRAVYTALHPQTMVVADLGCSSGPNTLRFVSEVIGIIARHCKEYGRQHDHTQLQFFLNDLPGNDFNNLFQLIQQFNKSTAINHKSEAAEALPPPCYISGLPGSYYTRIFPSESVHLFHSLFCLQWRSEAPEGNKKTCLDIYITKTMSPSMVKLFQQQFQKDFSLFLRLRYEELVSGGQMVLTFIGRKHENVFTGESNHLYGLLAQSLKSLVDEGLVEKEKLESFYLPMYSPSVGEVEAILKQVGLFNMNHVKVFQTNWDPYDDLESDVVHNSIRSGENVAKCLRAVMQPLVASQFGEPILDKLFKEYARRVAKHLENEKTKHAIIVLSIEKAIHL val_WT_idx002069 val +2'-(4-methylumbelliferyl)-alpha-d-n-acetylneuraminic acid CC(C)[C@H](N)C(=O)O MAMNVSTTIGLLNATSFASSSSINTVKILFVTLFISIVSTIVKLQKSAANKEGSKKLPLPPGPTPWPLIGNIPEMIRYRPTFRWIHQLMKDMNTDICLIRFGRTNFVPISCPVLAREILKKNDAIFSNRPKTLSAKSMSGGYLTTIVVPYNDQWKKMRKILTSEIISPARHKWLHDKRAEEADNLVFYIHNQFKANKNVNLRTATRHYGGNVIRKMVFSKRYFGKGMPDGGPGPEEIEHIDAVFTALKYLYGFCISDFLPFLLGLDLDGQEKFVLDANKTIRDYQNPLIDERIQQWKSGERKEMEDLLDVFITLKDSDGNPLLTPDEIKNQIAEIMIATVDNPSNAIEWAMGEMLNQPEILKKATEELDRVVGKDRLVQESDIPNLDYVKACAREAFRLHPVAHFNVPHVAMEDTVIGDYFIPKGSWAVLSRYGLGRNPKTWSDPLKYDPERHMNEGEVVLTEHELRFVTFSTGRRGCVASLLGSCMTTMLLARMLQCFTWTPPANVSKIDLAETLDELTPATPISAFAKPRLAPHLYPTSP val_WT_idx006874 val +beta-casomorphin O=c1nc(O)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O MEKRKIILDCDPGHDDAIAIMMAAKHPAIDLLGITIVAGNQTLDKTLINGLNVCQKLEINVPVYAGMPQPIMRQQIVADNIHGETGLDGPVFEPLTRQAESTHAVKYIIDTLMASDGDITLVPVGPLSNIAVAMRMQPAILPKIREIVLMGGAYGTGNFTPSAEFNIFADPEAARVVFTSGVPLVMMGLDLTNQTVCTPDVIARMERAGGPAGELFSDIMNFYLKTYFENYGLAGGPVHDATCIGYLINPDGIKTQEMYVEVDVNSGPCYGRTVCDELGVLGKPANTKVGITIDTDWFWGLVEECVRGYIKTH val_MD_idx007163 val +nadph OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MFLDTTPFRADEPYDVFIAGSGPIGATFAKLCVDANLRVCMVEIGAADSFTSKPMKGDPNAPRSVQFGPGQVPIPGYHKKNEIEYQKDIDRFVNVIKGALSTCSIPTSNNHIATLDPSVVSNSLDKPFISLGKNPAQNPFVNLGAEAVTRGVGGMSTHWTCATPEFFAPADFNAPHRERPKLSTDAAEDARIWKDLYAQAKEIIGTSTTEFDHSIRHNLVLRKYNDIFQKENVIREFSPLPLACHRLTDPDYVEWHATDRILEELFTDPVKRGRFTLLTNHRCTKLVFKHYRPGEENEVDYALVEDLLPHMQNPGNPASVKKIYARSYVVACGAVATAQVLANSHIPPDDVVIPFPGGEKGSGGGERDATIPTPLMPMLGKYITEQPMTFCQVVLDSSLMEVVRNPPWPGLDWWKEKVARHVEAFPNDPIPIPFRDPEPQVTIKFTEEHPWHVQIHRDAFSYGAVAENMDTRVIVDYRFFGYTEPQEANELVFQQHYRDAYDMPQPTFKFTMSQDDRARARRMMDDMCNIALKIGGYLPGSEPQFMTPGLALHLAGTTRCGLDTQKTVGNTHCKVHNFNNLYVGGNGVIETGFAANPTLTSICYAIRASNDIIAKFGRHRG val_WT_idx000962 val +atp O=Cc1cccc(Cl)c1 MSFGALRQLLLIACLALPSLAATNLPTADFDYVVVGAGNAGNVVAARLTEDPDVSVLVLEAGVSDENVLGAEAPLLAPGLVPNSIFDWNYTTTAQAGYNGRSIAYPRGRMLGGSSSVHYMVMMRGSTEDFDRYAAVTGDEGWNWDNIQQFVRKNEMVVPPADNHNTSGEFIPAVHGTNGSVSISLPGFPTPLDDRVLATTQEQSEEFFFNPDMGTGHPLGISWSIASVGNGQRSSSSTAYLRPAQSRPNLSVLINAQVTKLVNSGTTNGLPAFRCVEYAEQEGAPTTTVCAKKEVVLSAGSVGTPILLQLSGIGDENDLSSVGIDTIVNNPSVGRNLSDHLLLPAAFFVNSNQTFDNIFRDSSEFNVDLDQWTNTRTGPLTALIANHLAWLRLPSNSSIFQTFPDPAAGPNSAHWETIFSNQWFHPAIPRPDTGSFMSVTNALISPVARGDIKLATSNPFDKPLINPQYLSTEFDIFTMIQAVKSNLRFLSGQAWADFVIRPFDPRLRDPTDDAAIESYIRDNANTIFHPVGTASMSPRGASWGVVDPDLKVKGVDGLRIVDGSILPFAPNAHTQGPIYLVGKQGADLIKADQ val_WT_idx006156 val +d-glutamate O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12 MAQTQSQPRPHIAVLNFPFSTHASSVLSIIKRLAVSAPTALFTFFSTPQSNKALFSTGQQRHLPSNVKPYDVSDGVPEGHVFSGKRQEDIELFMNAADANFRKAVEAAVAETGRPLTCLVTDAFIWFAAEMAREWNNVPWVPCWPAGPNSLSAHLYTDIIRDKIGTQSQNQDQQLIHFIPGMNKIRVADLPEGVVSGDLDSVFSVMLHQMGRQLPKAAAVFINSFEELDPELTNHLKTKFNNKFLSVGPFKLLLASDQQPSSATDLDDEYGCLAWLDKQKKKPASVAYVSFGTVATPSPNEIVAIAEALEANKVPFIWSLRHRSQANLPNGFLERTRSDGIVVDWAPQVNVLAHEAVGVFVTHCGWGSILESIAAGVPMIGRPFFGDQRINGRMMEQVWGVGVAVDGGGICTKEGLLSSLDLILCQEKGIKIREKVTKLKQLCQNAIGPGGSSMQNLDALVDMISRSY val_WT_idx008908 val +nadh C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12 MRSTLLAFALAVALPAAHTSAAEVPLPQLRAYTVDASWLQPMAPLQIADHTWQIGTEDLTALLVQTPDGAVLLDGGMPQMASHLLDNMKARGVTPRDLRLILLSHAHADHAGPVAELKRRTGAKVAANAESAVLLARGGSDDLHFGDGITYPPANADRIVMDGEVITVGGIVFTAHFMAGHTPGSTAWTWTDTRNGKPVRIAYADSLSAPGYQLQGNPRYPHLIEDYRRSFATVRALPCDVLLTPHPGASNWDYAAGARAGAKALTCKAYADAAEQKFDGQLAKETAGAR val_WT_idx003497 val +androst-5-ene-3,17-dione CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C MDPKHQRVTLNDGHSIPVLGFGTYAPDEVPKSEAGEAAKIAIDVGFRHIDTAHAYQNEEEVGLAIRSKIADGTVKREDVFCTTKLWCTFFRPELVRKGLEQSLRKLQLDYVDLYLMHYPIAMKPGEEMFPTDEHGKTISDTVDICATWEAMEKCKDAGLAKSIGVSNFNHKQLEKILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSKDIVLVAYSALGSSRDPKWVDQSSPVLLEDPVIGALAKKHKQSPALIALRYQLQRGVVVLAKSFIEREIKENIKVFGFQLSSEDMKALDGLNQNLRYCPAHFYIGHPHYPFSDEY val_WT_idx005279 val +butanal [Mn+2] MLQSLNHLTLAVSDLQKSVTFWHELLGLTLHARWNTGAYLTCGDLWVCLSYDEARQYVPPQESDYTHYAFTVAEEDFEPLSQRLEQAGVTIWKQNKSEGASFYFLDPDGHKLALHVGSLAARLAACREKPYAGMVFTSDEA val_MD_idx001175 val +acetate [Mo].[O-].[O-].[O].[O] MANAPHGGVLKDLLARDAPRQAELAAEAESLPAVTLTERQLCDLELIMNGGFSPLEGFMNQADYDRVCEDNRLADGNVFSMPITLDASQEVIDEKKLQAASRITLRDFRDDRNLAILTIDDIYRPDKTKEAKLVFGGDPEHPAIVYLNNTVKEFYIGGKIEAVNKLNHYDYVALRYTPAELRVHFDKLGWSRVVAFQTRNPMHRAHRELTVRAARSRQANVLIHPVVGLTKPGDIDHFTRVRAYQALLPRYPNGMAVLGLLGLAMRMGGPREAIWHAIIRKNHGATHFIVGRDHAGPGSNSKGEDFYGPYDAQHAVEKYKDELGIEVVEFQMVTYLPDTDEYRPVDQVPAGVKTLNISGTELRRRLRSAHIPEWFSYPEVVKILRESNPPRATQGTIFLTGYMNSGKDAIARALQVTLNQQGGRSVSLLLGDTVRHELSSELGFTREDRHTNIQRIAFVATELTRAGAAVIAAPIAPYEESRKFARDAVSQAGSFFLVHVATPLEHCEQSDKRGIYAAARRGEIKGFTGVDDPYETPEKADLVVDFSKQSVRSIVHEIILVLESQGFLERQ val_MD_idx006474 val +l-tryptophan CC1(C)S[C@@H]2[C@H](N=C(O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O MKKRIQFFMVSMMLAPMFNAQVKDFVIEPPIKNNLHIYKTFGVFGGKEYSANSVYLVTKKGVVLFDVPWEKAQYQSLMDTIKKRHNLPVIAVFATHSHDDRAGDLSFFNNKGIKTYATSKTNEFLKKDGKATSTEIIKTGKPYRIGGEEFTVDFLGEGHTADNVVVWFPKYNVLDGGCLVKSNSATDLGYIKEANVEQWPITIDKLKAKYSKATLIIPGHDDWKGGGHVEHTLELLNKK val_WT_idx011885 val +atp C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C MNLVQDKVTIITGGTRGIGFAAAKIFIDNGAKVSIFGETQEEVDTALAQLKELYPEEEVLGFAPDLTSRDAVMAAVGQVAQKYGRLDVMINNAGITSNNVFSRVSEEEFKHIMDINVTGVFNGAWCAYQCMKDAKKGVIINTASVTGIFGSLSGVGYPASKASVIGLTHGLGREIIRKNIRVVGVAPGVVNTDMTNGNPPEIMEGYLKALPMKRMLEPEEIANVYLFLASDLASGITATTVSVDGAYRP val_WT_idx005710 val +octanoyl-coa N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MTGLLDGKRILVSGIITDSSIAFHIARVAQEQGAQLVLTGFDRLRLIQRITDRLPAKAPLLELDVQNEEHLASLAGRVTEAIGAGNKLDGVVHAIGFMPQTGMGINPFFDAPYADVSKGIHISAYSYASMAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGKYGVRSNLVAAGPIRTLAMSAIVGGALGEEAGAQIQLLEEGWDQRAPIGWNMKDATPVAKTVCALLSDWLPATTGDIIYADGGAHTQLL val_MD_idx004247 val +nadh C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O MVAELTALRDQIDEVDKALLNLLAKRLELVAEVGEVKSRFGLPIYVPEREASMLASRRAEAEALGVPPDLIEDVLRRVMRESYSSENDKGFKTLCPSLRPVVIVGGGGQMGRLFEKMLTLSGYQVRILEQHDWDRAADIVADAGMVIVSVPIHVTEQVIGKLPPLPKDCILVDLASVKNGPLQAMLVAHDGPVLGLHPMFGPDSGSLAKQVVVWCDGRKPEAYQWFLEQIQVWGARLHRISAVEHDQNMAFIQALRHFATFAYGLHLAEENVQLEQLLALSSPIYRLELAMVGRLFAQDPQLYADIIMSSERNLALIKRYYKRFGEAIELLEQGDKQAFIDSFRKVEHWFGDYAQRFQSESRVLLRQANDNRQ val_WT_idx004478 val +progesterone N=C(O)N[C@@H](CC(=O)O)C(=O)O MNYLFKNGRYMNEEGKIVATDLLVQDGKIAKVAENITADNAEVIDVNGKLIAPGLVDVHVHLREPGGEHKETIETGTLAAAKGGFTTICAMPNTRPVPDCREHMEDLQNRIKEKAHVNVLPYGAITVRQAGSEMTDFETLKELGAFAFTDDGVGVQDASMMLAAMKRAAKLNMAVVAHCEENTLINKGCVHEGKFSEKHGLNGIPSVCESVHIARDILLAEAADCHYHVCHVSTKGSVRVIRDAKRAGIKVTAEVTPHHLVLCEDDIPSADPNFKMNPPLRGKEDHEALIEGLLDGTIDMIATDHAPHTAEEKAQGIERAPFGITGFETAFPLLYTNLVKKGIITLEQLIQFLTEKPADTFGLEAGRLKEGRTADITIIDLEQEEEIDPTTFLSKGKNTPFAGWKCQGWPVMTIVGGKIAWQKESALV val_WT_idx011775 val +nitrocefin CCC(=O)C(=O)O MKKVMMVNEACDNCGDCVKSCSEVHEVSGISIWEHEGRYLPVVCQHCTSSPCMDVCPVSAIESKDGVIYLDKESCIGCGLCAMACPFGAIYISGKTAHKCDLCFGRDEQACVKACSKRCLEVVNVDELVMDKKLNNIENLTVLGSKGKSKKKKGLLSLVTASSRCNP val_WT_idx007292 val +methylglyoxal OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O MTTLAIDIGGTKLAAALIGADGQIRDRRELPTPASQTPEALRDALSALVSPLQAHAQRVAIASTGIIRDGSLLALNPHNLGGLPHFPLVKTLEQLTNLPTIAINDAQAAAWAEFQALDGDITDMVFITVSTGVGGGVVSGCKLLTGPGGLAGHIGHTLADPHGPVCGCGRTGCVEAIASGRGIAAAAQGELAGADAKTIFTRAGQGDEQAQQLIHRSARTLARLIADIKATTDCQCVVVGGSVGLAEGYLALVETYLAQEPAAFHVDLLAAHYRHDAGLLGAALLAQGEKL val_MD_idx001386 val +salicylate NCC(=O)N1CCC[C@H]1C(=O)O MSTQIGGMSLDQARTQLAPWTQRAAPIGADEYQQRIERARVLMRAQGVDALLIGAGTSLRYFSGVPWGASERLVALLLTTEGDPVLICPAFEEGSLDAVLQLPVRKRLWEEHEDPYALVVQAMDEQHAHALALDPGIAFAVHTGLRAHLGTAIRDAGAIIDGCRMCKSPAELALMQQACDMTLLVQRLAAGIAHEGIGTDQLVRFIDEAHRALGADNGSTFCIVQFGHATAFPHGIPGVQHLRAGELVLIDTGCTVQGYHSDITRTWIYGTPSDAQQRIWELELAAQAAAFAAVRPGVACEAVDQAARAVLQAAGLGPDYRLPGLPHRTGHGCGLAIHEAPYLVRGNRQPLQPGMCASNEPMIVVPGAFGVRLEDHFYVTDTGAQWFTPPSVAIDQPFA val_WT_idx011487 val +pyruvate C[C@H](CC[C@@H](O)C(C)(C)O)[C@H]1CC[C@@]2(C)[C@@H]3CC=C4[C@@H](CC[C@H](O)C4(C)C)[C@]3(C)[C@H](O)C[C@]12C MEKGDTHILVFPFPSQGHINPLLQLSKRLIAKGIKVSLVTTLHVSNHLQLQGAYSNSVKIEVISDGSEDRLETDTMRQTLDRFRQKMTKNLEDFLQKAMVSSNPPKFILYDSTMPWVLEVAKEFGLDRAPFYTQSCALNSINYHVLHGQLKLPPETPTISLPSMPLLRPSDLPAYDFDPASTDTIIDLLTSQYSNIQDANLLFCNTFDKLEGEIIQWMETLGRPVKTVGPTVPSAYLDKRVENDKHYGLSLFKPNEDVCLKWLDSKPSGSVLYVSYGSLVEMGEEQLKELALGIKETGKFFLWVVRDTEAEKLPPNFVESVAEKGLVVSWCSQLEVLAHPSVGCFFTHCGWNSTLEALCLGVPVVAFPQWADQVTNAKFLEDVWKVGKRVKRNEQRLASKEEVRSCIWEVMEGERASEFKSNSMEWKKWAKEAVDEGGSSDKNIEEFVAMLKQT val_WT_idx008818 val +d-fructose N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MINQVYQLVAPRQFDVTYNNVDIYGNHVIVRPLYLSICAADQRYYTGRRDENVLRKKLPMSLVHEAVGEVVFDSKGVFEKGTKVVMVPNTPTEQHHIIAENYLASSYFRSSGYDGFMQDYVVMAHDRIVPLPNDIDLSTISYTELVSVSYHAIQRFERKSIPLKTSFGIWGDGNLGYITAILLRKLYPEAKTYVFGKTDYKLSHFSFVDDIFTVNQIPDDLKIDHAFECVGGKGSQVALQQIVEHISPEGSIALLGVSELPVEVNTRLVLEKGLTLIGSSRSGSKDFEQVVDLYRKYPDIVEKLALLKGHEINVCTMQDIVQAFEMDLSTSWGKTVLKWTI val_WT_idx000770 val +nadph O=c1nc(O)ccn1[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O MAGDSEQTLQNHQQPNGGEPFLIGVSGGTASGKSSVCAKIVQLLGQNEVDYRQKQVVILSQDSFYRVLTSEQKAKALKGQFNFDHPDAFDNELILKTLKEITEGKTVQIPVYDFVSHSRKEETVTVYPADVVLFEGILAFYSQEVRDLFQMKLFVDTDADTRLSRRVLRDISERGRDLEQILSQYITFVKPAFEEFCLPTKKYADVIIPRGADNLVAINLIVQHIQDILNGGPSKRQTNGCLNGYTPSRKRQASESSSRPH val_WT_idx009774 val +guanosine 3',5'-bis(diphosphate) O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1 MPTTIEREFEELDTQRRWQPLYLEIRNESHDYPHRVAKFPENRNRNRYRDVSPYDHSRVKLQNAENDYINASLVDIEEAQRSYILTQGPLPNTCCHFWLMVWQQKTKAVVMLNRIVEKESVKCAQYWPTDDQEMLFKETGFSVKLLSEDVKSYYTVHLLQLENINSGETRTISHFHYTTWPDFCVPESPASFLNFLFKVRESGSLNPDHGPAVIHCSAGIGRSGTFSLVDTCLVLMEKGDDINIKQVLLNMRKYRMGLIQTPDQLRFSYMAIIEGAKCIKGDSSIQKRWKELSKEDLSPAFDHSPNKIMTEKYNGNRIGLEEEKLTGDRCTGLSSKMQDTMEENSESALRKRIREDRKATTAQKVQQMKQRLNENERKRKRWLYWQPILTKMGFMSVILVGAFVGWTLFFQQNAL val_MD_idx006826 val +4'-hydroxyacetophenone CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MMKGWIKCGLAGAVVLMASFWGGSVRAAGMSLTQVSGPVYVVEDNYYVQENSMVYFGAKGVTVVGATWTPDTARELHKLIKRVSSKPVLEVINNNYHTDRAGGNAYWKSIGAKVVSTRQTRELMKSDWAEIVAFTRKGLPEYPDLPLVLPNVVHDGDFTLQEGKLRAFYAGPAHTPDGIFVYFPDEQVLYGNCILKEKLGNLSFADVKAYPQTLERLKAMKLPIKTVVGGHDSPLHGPELIDHYEALIKAATHS val_WT_idx003522 val +diacetyl COC(=O)C=Cc1ccc(O)cc1 MKQFSAKFALALSAAAGQALAASTQGISEDLYNRLVEMATISQAAYANMCNIPSTITVGEKIYNAQTDINGWVLRDDSTKEIITVFRGTGSDTNLQLDTNYTLTPFSTFSECSGCEVHGGYFIGWSSVQDQVMSLVKEQADQYPDYTLTVTGHSLGASMATLAAAQLSGTYDNITLYTFGEPRSGNEAFASYMNDKFTATSADTTKYFRVTHSNDGIPNLPPAEQGYVHGGVEYWSVDPYSAQNTYVCTGDEVQCCEAQGGQGVNDAHTTYFGMTSGACTW val_WT_idx010585 val +nadph N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MSGCPFLGNNFGYTFKKLPVEGSEEDKSQTGVNRASKGGLIYGNYLHLEKVLNAQELQSETKGNKIHDEHLFIITHQAYELWFKQILWELDSVREIFQNGHVRDERNMLKVVSRMHRVSVILKLLVQQFSILETMTALDFNDFAEYLSPASGFQSLQFRLLENKIGVLQNMRVPYNRRHYRDNFKGEENELLLKSEQEKTLLELVEAWLERTPGLEPHGFNFWGKLEKNITRGLEEEFIRIQAKEESEEKEEQVAEFQKQKEVLLSLFDEKRHEHLLSKGERRLSYRALQGALMIYFYREEPRFQVPFQLLTSLMDIDSLMTKWRYNHVCMVHRMLGSKAGTGGSSGYHYLRSTVSDRYKVFVDLFNLSTYLIPRHWIPKMNPTIHKFLYTAEYCDSSYFSSDESD val_MD_idx003542 val +protoporphyrinogen ix CC=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MIVKPMVRNNICLNAHPQGCKKGVEDQIEYTKKRITAEVKAGAKAPKNVLVLGCSNGYGLASRITAAFGYGAATIGVSFEKAGSETKYGTPGWYNNLAFDEAAKREGLYSVTIDGDAFSDEIKAQVIEEAKKKGIKFDLIVYSLASPVRTDPDTGIMHKSVLKPFGKTFTGKTVDPFTGELKEISAEPANDEEAAATVKVMGGEDWERWIKQLSKEGLLEEGCITLAYSYIGPEATQALFRKGTIGKAKEHLEATAHRLNKENPSIRAFVSVNKGLVTRASAVIPVIPLYLASLFKVMKEKGNHEGCIEQITRLYAERLYRKDGTIPVDEENRIRIDDWELEEDVQKAVSALMEKVTGENAESLTDLAGYRHDFLASNGFDVEGINYEAEVERFDRI val_MD_idx004197 val +ethanol OO MKVIVLGSSQGGYEAVEELLNLHPDAEIQWYEKGDFISFLSCGMQLYLEGKVKDVNSVRYMTGEKMESRGVNVFSNTEITAIQPKEHQVTVKDLVSGEERVENYDKLIISPGAVPFELDIPGKDLDNIYLMRGRQWAIKLKQKTVDPEVNNVVVIGSGYIGIEAAEAFAKAGKKVTVIDILDRPLGVYLDKEFTDVLTEEMEANNITIATGETVERYEGDGRVQKIVTDKNAYDADLVVVAVGVRPNTAWLKGTLELHPNGLIKTDEYMRTSEPDVFAVGDATLIKYNPADTEVNIALATNARKQGRFAVKNLEEPVKPFPGVQGSSGLAVFDYKFASTGINEVMAQKLGKETKAVTVVEDYLMDFNPDKQKAWFKLVYDPETTQILGAQLMSKADLTANINAISLAIQAKMTIEDLAYADFFFQPAFDKPWNIINTAALEAVKQER val_MD_idx000464 val +amp COC1=C[C@]23CCN(C)[C@H](Cc4ccc(OC)c(O)c42)C3=C[C@@H]1O MPETCPNTVTKMRCAVVTGGNKGIGFEICKQLSSSGIMVVLTCRDVTRGLEAVEKLKNSNHENVVFHQLDVTDPITTMSSLADFIKARFGKLDILVNNAGVAGFSVDADRFKAMISDIGEDSEEVVKIYEKPEAQELMSETYELAEECLKINYYGVKSVTEVLLPLLQLSDSPRIVNVSSSTGSLKYVSNETALEILGDGDALTEERIDMVVNMLLKDFKENLIETNGWPSFGAAYTTSKACLNAYTRVLAKKIPKFQVNCVCPGLVKTEMNYGIGNYTADEGAKHVVRIALFPDDGPSGFFYDCSELSAF val_WT_idx005348 val +4-ethoxyphenol N[C@@H](Cc1ccc(O)cc1)C(=O)O MPTPSAPSPQPKGFRRAVSEQDAKQAEAVTSPRFIGRRQSLIEDARKEREAAAAAAAAAVASSEPGNPLEAVVWEERDGNAVLNLLFSLRGTKPSSLSRAVKVFETFEAKIHHLETRPAQRPLAGSPHLEYFVRFEVPSGDLAALLSSVRRVSDDVRSAREDKVPFFPRKVSELDKCHHLVTKFDPDLDLDHPGFSDQVYRQRRKLIAEIAFQYKHGEPIPHVEYTAEEIATFKEVYVTLKGLYATHACREHLEGFQLLERYCGYREDSIPQLEDVSRFLKERTGFQLRPVAGLLSARDFLASLAFRVFQCTQYIRHASSPMHSPEPDCCHELLGHVPMLADRTFAQFSQDIGLASLGASDEEIEKLSTVYFFTVEFGLCKQNGELKAYGAGLLSSYGELLHSLSEEPEVRAFDPDTAAVQPYQDQTYQPVYFVSESFNDAKDKLRNYASRIQRPFSVKFDPYTLAIDVLDSPHTIQRSLEGVQDELHTLAHALSAIS val_MD_idx003785 val +9-cis-retinal N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKKGYEVLRDPHLNKGMAFTLEERQQLNIHGLLPPCFLGQDAQVYSILKNFERLTSDLDRYILLMSLQDRNEKLFYKVLTSDIERFMPIVYTPTVGLACQHYGLAFRRPRGLFITIHDRGHIATMLQSWPESVIKAIVVTNGERILGLGDLGCYGMGIPVGKLALYTACGGVKPHQCLPVMLDVGTDNETLLKDPLYIGLRHKRIRGQAYDDLLDEFMEAVTSRYGMNCLIQFEDFANANAFRLLHKYRNKYCTFNDDIQGTASVAVAGLLAALRITKNRLSDHTVLFQGAGEAALGIANLIVMAMQKEGVSKEEAIKRIWMVDSKGLIVKGRASLTPEKEHFAHEHCEMKNLEDIVKDIKPTVLIGVAAIGGAFTQQILQDMAAFNKRPIIFALSNPTSKAECTAEQLYKYTEGRGIFASGSPFDPVTLPSGQTLYPGQGNNSYVFPGVALGVISCGLKHIGDDVFLTTAEVIAQEVSEENLQEGRLYPPLVTIQQVSLKIAVRIAKEAYRNNTASTYPQPEDLEAFIRSQVYSTDYNCFVADSYTWPEEAMKVKL val_MD_idx000220 val +dihydrofolate O=C(O)CNCP(=O)(O)O MCKKYDVAIIGGGVIGSSVAHFLAERGHKVAIVEKQSIASEASKAAAGLLRVQAEWDAYGPLFELARESRAIFPQLAAVLREKTGVDIGYEEKGIYRIAQNEDEKERILHIMDWQQKAGEDSYFLTGDHVREREPYLSESIIGAVYYPKDGHVIAPELTKAFAHSAAISGADIYEQTEVFDIRIENNKVTGVITSEGIVTCEKVVIAGGSWSTKLLSYFHRDWGTYPVKGEVVAVRSRKQLLKAPIFQERFYITPKRGGRYVIGATMKPHTFNKTVQPESITSILERAYTILPALKEAEWESTWAGLRPQSNHEAPYMGEHEEIKGLYTCTGHYRNGILLSPISGQYMADLIEGKQENHLLDSLLSRRV val_MD_idx004510 val +l-methionine sulfoximine CCCCC/C=C\C/C=C\C=C\C=C\[C@@H]1O[C@H]1CCCC(=O)O MKDEVALLAAVTLLGVLLQAYFSLQVISARRAFRVSPPLTTGPPEFERVYRAQVNCSEYFPLFLATLWVAGIFFHEGAAALCGLVYLFARLRYFQGYARSAQLRLAPLYASARALWLLVALAALGLLAHFLPAALRAALLGRLRTLLPWA val_WT_idx013303 val +d-glyceraldehyde 3-phosphate CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O MAMPSSSLSSQIPTAAHHLTANAQSIPHFSTTLNAGSSASKRRSLYLRWGKGSNKIIACVGEGGATSVPYQSAEKNDSLSSSTLVKREFPPGFWKDDLIDSLTSSHKVAASDEKRIETLISEIKNMFRCMGYGETNPSAYDTAWVARIPAVDGSDNPHFPETVEWILQNQLKDGSWGEGFYFLAYDRILATLACIITLTLWRTGETQVQKGIEFFRTQAGKMEDEADSHRPSGFEIVFPAMLKEAKILGLDLPYDLPFLKQIIEKREAKLKRIPTDVLYALPTTLLYSLEGLQEIVDWQKIMKLQSKDGSFLSSPASTAAVFMRTGNKKCLDFLNFVLKKFGNHVPCHYPLDLFERLWAVDTVERLGIDRHFKEEIKEALDYVYSHWDERGIGWARENPVPDIDDTAMGLRILRLHGYNVSSDVLKTFRDENGEFFCFLGQTQRGVTDMLNVNRCSHVSFPGETIMEEAKLCTERYLRNALENVDAFDKWAFKKNIRGEVEYALKYPWHKSMPRLEARSYIENYGPDDVWLGKTVYMMPYISNEKYLELAKLDFNKVQSIHQTELQDLRRWWKSSGFTDLNFTRERVTEIYFSPASFIFEPEFSKCREVYTKTSNFTVILDDLYDAHGSLDDLKLFTESVKRWDLSLVDQMPQQMKICFVGFYNTFNDIAKEGRERQGRDVLGYIQNVWKVQLEAYTKEAEWSEAKYVPSFNEYIENASVSIALGTVVLISALFTGEVLTDEVLSKIDRESRFLQLMGLTGRLVNDTKGYQAERGQGEVASAIQCYMKDHPKISEEEALQHVYSVMENALEELNREFVNNKIPDIYKRLVFETARIMQLFYMQGDGLTLSHDMEIKEHVKNCLFQPVA val_MD_idx008980 val +atp O=C([O-])C(=O)c1ccccc1 MASVHGTTYELLRRQGIDTVFGNPGSNELPFLKDFPEDFRYILALQEACVVGIADGYAQASRKPAFINLHSAAGTGNAMGALSNAWNSHSPLIVTAGQQTRAMIGVEALLTNVDAANLPRPLVKWSYEPASAAEVPHAMSRAIHMASMAPQGPVYLSVPYDDWDKDADPQSHHLFDRHVSSSVRLNDQDLDILVKALNSASNPAIVLGPDVDAANANADCVMLAERLKAPVWVAPSAPRCPFPTRHPCFRGLMPAGIAAISQLLEGHDVVLVIGAPVFRYTQYDPGQYLKPGTRLISVTCDPLEAARAPMGDAIVADIGAMASALANLVEESSRQLPTAAPEPAKVDQDAGRLHPETVFDTLNDMAPENAIYLNESTSTTAQMWQRLNMRNPGSYYFCAAGGLGFALPAAIGVQLAEPERQVIAVIGDGSANYSISALWTAAQYNIPTIFVIMNNGTYGALRWFAGVLEAENVPGLDVPGIDFRALAKGYGVQALKADNLEQLKGSLQEALSAKGPVLIEVSTVSPVK val_MD_idx007959 val +quercetin O=C[C@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1OC[C@@H](O[C@@H]2OC[C@@H](O[C@@H]3OC[C@@H](O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O MVNNAALLAALSALLPTALAQNNQTYANYSAQGQPDLYPETLATLTLSFPDCEHGPLKNNLVCDSSAGYVERAQALISLFTLEELILNTQNSGPGVPRLGLPNYQVWNEALHGLDRANFATKGGQFEWATSFPMPILTTAALNRTLIHQIADIISTQARAFSNSGRYGLDVYAPNVNGFRSPLWGRGQETPGEDAFFLSSAYTYEYITGIQGGVDPEHLKVAATVKHFAGYDLENWNNQSRLGFDAIITQQDLSEYYTPQFLAAARYAKSRSLMCAYNSVNGVPSCANSFFLQTLLRESWGFPEWGYVSSDCDAVYNVFNPHDYASNQSSAAASSLRAGTDIDCGQTYPWHLNESFVAGEVSRGEIERSVTRLYANLVRLGYFDKKNQYRSLGWKDVVKTDAWNISYEAAVEGIVLLKNDGTLPLSKKVRSIALIGPWANATTQMQGNYYGPAPYLISPLEAAKKAGYHVNFELGTEIAGNSTTGFAKAIAAAKKSDAIIYLGGIDNTIEQEGADRTDIAWPGNQLDLIKQLSEVGKPLVVLQMGGGQVDSSSLKSNKKVNSLVWGGYPGQSGGVALFDILSGKRAPAGRLVTTQYPAEYVHQFPQNDMNLRPDGKSNPGQTYIWYTGKPVYEFGSGLFYTTFKETLASHPKSLKFNTSSILSAPHPGYTYSEQIPVFTFEANIKNSGKTESPYTAMLFVRTSNAGPAPYPNKWLVGFDRLADIKPGHSSKLSIPIPVSALARVDSHGNRIVYPGKYELALNTDESVKLEFELVGEEVTIENWPLEEQQIKDATPDA val_WT_idx003299 val +2-oxopropyl-com C/C(=C\C(=O)O)C(=O)O MGALDDLRVLDLTQVLAGPYCTMLLADMGADVVKVERPGGDLIRSNPPFVSDGDEEAYGGYFQSVNRGKRSLELDLGTDEDREAFLSLVERADVVVENFKAGTMEKFDCGYETLREHNPDLIYSSIRGFGDPRTGETHRQGQPSFDLIAQALGGVMEITGQSDGPPTKVGPGVGDLFTAVLNAVGILAAVHHRERTGEGQYVDTAMYDSMVSLCERTVYQYSCDGESPTRQGNSHPTLFPYDSFEAADGHVVIAAFADGHWETLCEAMERPDLAADYPDAGSRIANRESLRREIADWTATIDSETLLDLLEGRVPAAPVQNTADIFDDPHIHDREMLTDVDQPGADEQITIAGSPIKMTETMPSPGGRAPLLDEHRAELLDEAGVGTGTNRVESDD val_WT_idx010260 val +sisomicin O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MNILVTGGAGYIGSHTSLCLLNKGYNVVIIDNLINSSCESIRRIELIAKKKVTFYELNINNEKEVNQILKKHKFDCIMHFAGAKSVAESLIKPIFYYDNNVSGTLQLINCAIKNDVANFIFSSSATVYGESKIMPVTEDCHIGGTLNPYGTSKYISELMIRDIAKKYSDTNFLCLRYFNPTGAHESGMIGESPADIPSNLVPYILQVAMGKLEKLMVFGGDYPTKDGTGVRDYIHVMDLAEGHVAALSYLFRDNNTNYHVFNLGTGKGYSVLELVSTFEKISGVRIPYEIVSRRDGDIAESWSSPEKANKYLNWKAKRELETMLEDAWRWQMKNPNGYI val_WT_idx013540 val +penicillin g O=C1C=CCCC1 MSENPPTLFSAYKMGNFNLSHRVVLAPMTRCRAINAIPNEALVEYYRQRSTAGGFLITEGTMISPSSAGFPHVPGIFTKEQVEGWKKVVDAAHKEGAVIFCQLWHVGRASHQVYQPGGAAPISSTSKPISKKWEILLPDATYGTYPEPRPLAANEILEVVEDYRVAAINAIEAGFDGIEIHGAHGYLLDQFMKDGINDRTDEYGGSLENRCKFILQVVQAVSAAIATDRVLIRISPAIDHTDAMDSDPRSLGLAVIERLNKLQFKLGSRLAYLHVTQPRYTADGHGQTEAGANGSEEEVAQLMKTWRGAYVGTFICCGGYTRELGLQAVAQGDADLVAFGRYFVSNPDLVLRLKLNAPLNRYDRATFYTHDPVVGYTDYPSLDKGSLL val_WT_idx007427 val +d-alanine-p-nitroanilide NCCC=O MDIPIPTRQLFINGDWKAPVLNKRIPVINPATQNIIGDIPAATKEDVDVAVAAAKTALTRNKGADWATASGAVRARYLRAIAAKVTEKKPELAKLESIDCGKPLDEAAWDIDDVAGCFEYYADLAEKLDARQKAPVSLPMDTFKSHVLREPIGVVGLITPWNYPMLMATWKVAPALAAGCAAILKPSELASLTCLELGEICKEVGLPPGVLNILTGLGPEAGAPLATHPDVDKVAFTGSSATGSKIMTAAAQLVKPVSLELGGKSPLVVFEDVDLDKAAEWAIFGCFWTNGQICSATSRLILHESIATEFLNRIVKWIKNIKISDPLEEGCRLGPVVSEGQYEKILKFVSNAKSEGATILTGGSRPEHLKKGFFIEPTIITDVTTNMQIWREEVFGPVLCVKTFSTEEEAIDLANDTVYGLGAAVISNDLERCERVTKAFKAGIVWVNCSQPCFTQAPWGGVKRSGFGRELGEWGLDNYLSVKQVTQYISEEPWGWYQPPAKL val_WT_idx007108 val +d-fructose 1-phosphate OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2ccc(O)cc2)[C@H](O)[C@@H](O)[C@@H]1O MDNIPNLTILEHSRISPPPSTIGHRSLPLTFFDIAWLLFPPVHHLYFYHFPYSKSHFTETVIPNLKHSLSITLQHYFPFVGKLIVYPNPHDSTRKPEIRHVEGDSVALTFAETTLDFNDLSANHPRKCENFYPLVPPLGNAVKESDYVTLPVFSVQVTYFPNSGISIGLTNHHSLSDANTRFGFLKAWASVCETGEDQPFLKNGSPPVFDRVVVNPQLYENRLNQTRLGTFYQAPSLVGSSSDRVRATFVLARTHISGLKKQVLTQLPMLEYTSSFTVTCGYIWSCIVKSLVNMGEKKGEDELEQFIVSVGCRSRLDPPLPENYFGNCSAPCIVTIKNGVLKGENGFVMAAKLIGEGISKMVNKKGGILEYADRWYDGFKIPARKMGISGTPKLNFYDIDFGWGKAMKYEVVSIDYSASVSLSACKESAQDFEIGVCFPSMQMEAFGKIFNDGLESAIAS val_WT_idx008239 val +d-leu O=C=O MSPQTETKASVGFKAGVKDYKLTYYTPEYETKDTDILAAFRVTPQPGVPPEEAGAAVAAESSTGTWTTVWTDGLTSLDRYKGRCYGIEPVPGEENQFIAYVAYPLDLFEEGSVTNMFTSIVGNVFGFKALRALRLEDLRIPTAYVKTFDGPPHGIQVERDKLNKYGRPLLGCTIKPKLGLSAKNYGRACYECLRGGLDFTKDDENVNSQPFMRWRDRFLFCAEAIYKSQAETGEIKGHYLNATAGTCEEMIKRAVFARELGVPIIMHDYLTGGFTANTSLAHYCRDNGLLLHIHRAMHAVIDRQKNHGMHFRVLAKALRMSGGDHIHSGTVVGKLEGEREITLGFVDLLRDDFIEKDRSRGIYFTQDWVSLPGVLPVASGGIHVWHMPALTEIFGDDSVLQFGGGTLGHPWGNAPGAVANRVALEACVQARNEGRDLAVEGNEIIREATKWSPELAAACEVWK val_WT_idx012651 val +4-nitrophenyl phosphate CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccc(O)cc1 MARSITMQQRIEFGDCDPAGIVWFPNYHRWLDAASRNYFIKCGLPPWRQTVVERGIVGTPIVSCNASFVCTASYDDVLTIETCIKEWRRKSFVQRHSVSRTTPGGDVQLVMRADEIRVFAMNDGELLRAIEVPADYIELCS val_MD_idx006742 val +nad+ C[C@H](N)C(=O)O MAKRIVEPFRIKMVEKIRVPSREEREAALKEAGYNPFLLPSSAVYIDLLTDSGTNAMSDHQWAAMITGDEAYAGSRNYYDLKDKAKELFNYDYIIPAHQGRGAENILFPVLLKYKQKEGKAKNPVFISNFHFDTTAAHVELNGCKAINIVTEKAFDSETYDDWKGDFDIKKLKENIAQHGADNIVAIVSTVTCNSAGGQPVSMSNLKEVYEIAKQHGIFVVMDSARFCENAYFIKARDPKYKNATIKEVIFDMYKYADALTMSAKKDPLLNIGGLVAIRDNEEIFTLARQRCVPMEGFVTYGGLAGRDMAAMVQGLEEGTEEEYLHYRIGQVKYLGDRLREAGIPIQYPTGGHAVFVDCKKLVPQIPGDQFPAQAVINALYLESGVRAVEIGSFLLGRDPATGEQKHADMEFMRLTIARRVYTNDHMDYIADALIGLKEKFATLKGLEFEYEPPVLRAFTARLKPIE val_MD_idx002108 val +l-tryptophan OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MNKHLLAKIALLSAVQLVTLSAFADVPLTPSQFAKAKSENFDKKVILSNLNKPHALLWGPDNQIWLTERATGKILRVNPESGSVKTVFQVPEIVNDADGQNGLLGFAFHPDFKNNPYIYISGTFKNPKSTDKELPNQTIIRRYTYNKSTDTLEKPVDLLAGLPSSKDCQSGRLVIGPDQKIYYTIGDQGRNQLAYLFLPNQAQHTPTQQELNGKDYHTYMGKVLRLNLDGSIPKDNPSFNGVVSHIYTLGHRNPQGLAFTPNGKLLQSEQGPNSDDEINLIVKGGNYGWPNVAGYKDDSGYAYANYSAAANKSIKDLAQNGVKVAAGVPVTKESEWTGKNFVPPLKTLYTVQDTYNYNDPTCGEMTYICWPTVAPSSAYVYKGGKKAITGWENTLLVPSLKRGVIFRIKLDPTYSTTYDDAVPMFKSNNRYRDVIASPDGNVLYVLTDTAGNVQKDDGSVTNTLENPGSLIKFTYKAK val_MD_idx003442 val +atp Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MAVCGLGSRLGLGSRLGLRGCFGAARLLYPRFQSRGPQGVEDGDRPQPSSKTPRIPKIYTKTEDKGFSSTFTGERRPKDDQVFEAVGTTDELSSAIGFALELVTEKGHTFAEELQKIQCTLQDVGSALATPCSSAREAHLKYTTFKAGPILELEQWIDKYTSQLPPLTAFILPSGGKISSALHFCRAVCRRAERRVVPLVQMGETDANVAKFLNRLSDYLFTLARYAAMKEGNQEKIYMKNDPSAESEGL val_MD_idx005608 val +7-o-beta-d-glucosyl-5,7,4'-trihydroxyflavone O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12 MTSLAFVLYSLLIAVFLYCLLNLRTLLFNRHPRPLPPGPTPWPVIGNLPHLGTMPHHSIATMARTYGPLMHLRLGLVDVVVAASASVAAQFLKTHDANFSSRPPNSGAKHIAYNYQDLVFAPYGPRWRMLRKICSVHLFSTKALDDFRHVRQEEIAILTRALESAGQAAAVNLGQLLNVCTTNALGRVMLGHRVFGDGSGSGDPKADEFKEMVVELMVLAGVFNIGDFVPALEWLDLQGVASKMKKLHARFXSFLNKILEEHKXNYSSSGAQKHTDLLSTLISLKDDADGEGGKLTDIEIKALLLDLFTAGTDTSSSTVEWAIAELIRHPKILAQAKQELDSIVGPDRRVTESDLAQLTFLQAIIKETFRLHPSTPLSLPRMASDSCEINGYFIPKGSTLLVNVWAIARDPDAWAEPLEFRPERFLPGGEKPNADVRGNDFEVIPFGAGRRICAGMSLGLRMVQLLTATLVHAFDWDLADGQSAEKLNMDEAYGLTLQRAAPLMVHPRPRLAPHVYRA val_WT_idx006925 val +acetyl-coa COc1cccc(OC)c1O MSFKTLSALVLALGAAVQFTSAAVPRVQKRATCADGRTTANAACCVLFPILDDIQENLFDGGQCGEEVHESLRLTFHDAIGFSPTLGGGGADGSIITFDTIETVFPANAGIDEIVSAQKPFVAKHNISAGDFIQFAGAVGVSNCPGGVRIPFFLGRPDAVAASPDHLVPEPFDSVDTILARMGDAGFSAVEVVWLLASHSIAAADLVDPSIPGTPFDSTPGVFDSQFFIETQLKGRLFPGTPDNKGEVQSPLQGEIRLQSDHLLARDPQTACEWQSMVNNQPKIQNRFAATMSKMALLGQDKSKLIDCSDVIPTPPALVGAAHLPAGFSLSDVEQACAETPFPALTADPGPVTSVPPVPGS val_WT_idx006418 val +o-acetyl-l-serine O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1 MINAQTQLYGVIGFPVKHSLSPVFQNALIRYAGLNAVYLAFEINPEELKKAFEGFKALKVKGINVTVPFKEEIIPLLDYVEDTAKEIGAVNTVKFENGKAYGYNTDWIGFLKSLKSLIPEVKEKSILVLGAGGASRAVIYALVKEGAKVFLWNRTKEKAIKLAQKFPLEVVNSPEEVIDKVQVIVNTTSVGLKDKDPEIFNYDLIKKDHVVVDIIYKETKLLKKAKEKGAKLFDGLPMLLWQGIEAFKIWNGCEVPYSVAERSVRDLRG val_WT_idx005390 val +cephalothin N=c1nc(O)[nH]c(O)n1 MSKDFDLIIRNAYLSEKDSVYDIGIVGDRIIKIEAKIEGTVKDEIDAKGNLVSPGFVDAHTHMDRSFTSTGERLPKFWSRPYTRDAAIEDGLKYYKNATHEEIKRHVIEHAHMQVLHGTLYTRTHVDVDSVAKTKAVEAVLEAKEELKDLIDIQVVAFAQSGFFVDLESESLIRKSLDMGCDLVGGVDPATRENNVEGSLDLCFKLAKEYDVDIDYHIHDIGTVGVYSINRLAQKTIENGYKGRVTTSHAWCFADAPSEWLDEAIPLYKDSGMKFVTCFSSTPPTMPVIKLLEAGINLGCASDNIRDFWVPFGNGDMVQGALIETQRLELKTNRDLGLIWKMITSEGARVLGIEKNYGIEVGKKADLVVLNSLSPQWAIIDQAKRLCVIKNGRIIVKDEVIVA val_MD_idx007523 val +mandelate Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1 MTSTGPETSETPGATTQRHGFGIDVGGSGIKGGIVDLDTGQLIGDRIKLLTPQPATPLAVAKTIAEVVNGFGWRGPLGVTYPGVVTHGVVRTAANVDKSWIGTNARDTIGAELGGQQVTILNDADAAGLAETRYGAGKNNPGLVVLLTFGTGIGSAVIHNGTLIPNTEFGHLEVGGKEAEERAASSVKEKNDWTYPKWAKQVIRVLIAIENAIWPDLFIAGGGISRKADKWVPLLENRTPVVPAALQNTAGIVGAAMASVADTTH val_WT_idx002614 val +fe2+ O=[N+]([O-])c1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1 MAHSMSRPVAATAAALLALALPQALAQANTSYVDYNIEANPDLYPLCIETIPLSFPDCQNGPLRSHLICDETATPYDRAASLISLFTLDELIANTGNTGLGVSRLGLPAYQVWSEALHGLDRANFSDSGAYNWATSFPQPILTTAALNRTLIHQIASIISTQGRAFNNAGRYGLDVYAPNINTFRHPVWGRGQETPGEDVSLAAVYAYEYITGIQGPDPESNLKLAATAKHYAGYDIENWHNHSRLGNDMNITQQDLSEYYTPQFHVAARDAKVQSVMCAYNAVNGVPACADSYFLQTLLRDTFGFVDHGYVSSDCDAAYNIYNPHGYASSQAAAAAEAILAGTDIDCGTTYQWHLNESIAAGDLSRDDIEQGVIRLYTTLVQAGYFDSNTTKANNPYRDLSWSDVLETDAWNISYQAATQGIVLLKNSNNVLPLTEKAYPPSNTTVALIGPWANATTQLLGNYYGNAPYMISPRAAFEEAGYKVNFAEGTGISSTSTSGFAAALSAAQSADVIIYAGGIDNTLEAEALDRESIAWPGNQLDLIQKLASAAGKKPLIVLQMGGGQVDSSSLKNNTNVSALLWGGYPGQSGGFALRDIITGKKNPAGRLVTTQYPASYAEEFPATDMNLRPEGDNPGQTYKWYTGEAVYEFGHGLFYTTFAESSSNTTTKEVKLNIQDILSQTHEDLASITQLPVLNFTANIRNTGKLESDYTAMVFANTSDAGPAPYPKKWLVGWDRLGEVKVGETRELRVPVEVGSFARVNEDGDWVVFPGTFELALNLERKVRVKVVLEGEEEVVLKWPGKE val_WT_idx003295 val +atp C=C(C)CCOP(=O)(O)OP(=O)(O)O MFPIKKRKAIKNNNINAAQIPKHIAIIMDGNGRWAKQKKMPRIKGHYEGMQTVKKITRYASDLGVKYLTLYAFSTENWSRPKDEVNYLMKLPGDFLNTFLPELIEKNVKVETIGFIDDLPDHTKKAVLEAKEKTKHNTGLTLVFALNYGGRKEIISAVQLIAERYKSGEISLDEISETHFNEYLFTANMPDPELLIRTSGEERLSNSLIWQCSYSEFVFIDEFWPDFNEESLAQCISIYQNRHRRFGGL val_MD_idx005715 val +amp O=C(O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MATFVELSTKAKMPIVGLGTWKSPLGKVKEAVKVAIDAGYRHIDCAYVYQNEHEVGEAIQEKIQEKAVKREDLFIVSKLWPTFFERPLVRKAFEKTLKDLKLSYLDVYLIHWPQGFKSGDDLFPKDDKGNAIGGKATFLDAWEAMEELVDEGLVKALGVSNFSHFQIEKLLNKPGLKYKPVTNQVECHPYLTQEKLIQYCHSKGITVTAYSPLGSPDRPWAKPEDPSLLEDPKIKEIAAKHKKTAAQVLIRFHIQRNVIVIPKSVTPARIVENIQVFDFKLSDEEMATILSFNRNWRACNVLQSSHLEDYPFNAEY val_WT_idx000524 val +1-butanol CO MSTAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICHTDDHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQNLSINPMLLLTGRTWKGAVYGGFKSKEGIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTVLTF val_WT_idx000085 val +isoprimeverose C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12 MLAAMGSLAAALWAVVHPRTLLLGTVAFLLAADFLKRRRPKNYPPGPWRLPFLGNFFLVDFEQSHLEVQLFVKKYGNLFSLELGDISAVLITGLPLIKEALIHMDQNFGNRPVTPMREHIFKKNGLIMSSGQAWKEQRRFTLTALRNFGLGKKSLEERIQEEAQHLTEAIKEENGQPFDPHFKINNAVSNIICSITFGERFEYQDSWFQQLLKLLDEVTYLEASKTCQLYNVFPWIMKFLPGPHQTLFSNWKKLKLFVSHMIDKHRKDWNPAETRDFIDAYLKEMSKHTGNPTSSFHEENLICSTLDLFFAGTETTSTTLRWALLYMALYPEIQEKVQAEIDRVIGQGQQPSTAARESMPYTNAVIHEVQRMGNIIPLNVPREVTVDTTLAGYHLPKGTMILTNLTALHRDPTEWATPDTFNPDHFLENGQFKKREAFMPFSIGKRACLGEQLARTELFIFFTSLMQKFTFRPPNNEKLSLKFRMGITISPVSHRLCAVPQV val_WT_idx006864 val +d-glucose O=[N+]([O-])c1ccccc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O MAPLLAAAMNHAAAHPGLRSHLVGPNNESFSRHHLPSSSPQSSKRRCNLSFTTRSARVGSQNGVQMLSPSEIPQRDWFPSDFTFGAATSAYQIEGAWNEDGKGESNWDHFCHNHPERILDGSNSDIGANSYHMYKTDVRLLKEMGMDAYRFSISWPRILPKGTKEGGINPDGIKYYRNLINLLLENGIEPYVTIFHWDVPQALEEKYGGFLDKSHKSIVEDYTYFAKVCFDNFGDKVKNWLTFNEPQTFTSFSYGTGVFAPGRCSPGLDCAYPTGNSLVEPYTAGHNILLAHAEAVDLYNKHYKRDDTRIGLAFDVMGRVPYGTSFLDKQAEERSWDINLGWFLEPVVRGDYPFSMRSLARERLPFFKDEQKEKLAGSYNMLGLNYYTSRFSKNIDISPNYSPVLNTDDAYASQEVNGPDGKPIGPPMGNPWIYMYPEGLKDLLMIMKNKYGNPPIYITENGIGDVDTKETPLPMEAALNDYKRLDYIQRHIATLKESIDLGSNVQGYFAWSLLDNFEWFAGFTERYGIVYVDRNNNCTRYMKESAKWLKEFNTAKKPSKKILTPA val_WT_idx011126 val +nad+ CC(C)=CCC/C(C)=C\CO MAKSPETEHPVKALGWAATDNSGTFSPFNFSRRATGERDVQFRVLYCGVCHSDLHMVKNEWGVTHYPIVPGHEIVGIVTEVGSKVEKVKIGDKVGVGVLVGSCRQCDQCSNDLENYCYKQILTYGAPYLDGTIARGGYSDIMVADEHFIIRWPENFPLDAGAPLLCAGITTYSPLKYFGLDKPGLRVGVNGLGGLGHVAVKFAKAFGTKVTVISTSLSKKEEAMQHLGVDEFVVSTDPQQMQAAVGTLDGIIDTVSAPHPIVPLLSLLKPHGKLIVVGLPDKPLQLPVFPLIQGRRTIAGSGIGGLKETQEMIDFAAKNNIVADVEVIPIDYINTAMDRLLKSDVKYRFVIDVEKSLKPQ val_WT_idx000352 val +vitamin d3 CSc1ccc(C)cc1 MAKKVAVIGAGVSGLISLKCCVDEGLEPTCFERTEDIGGVWRFKENVEDGRASIYQSVVTNTSKEMSCFSDFPMPEDFPNFLHNSKLLEYFRIFAKKFDLLKYIQFQTTVLSVRKCPDFSSSGQWKVVTQSNGKEQSAVFDAVMVCSGHHILPHIPLKSFPGMERFKGQYFHSRQYKHPDGFEGKRILVIGMGNSGSDIAVELSKNAAQVFISTRHGTWVMSRISEDGYPWDSVFHTRFRSMLRNVLPRTAVKWMIEQQMNRWFNHENYGLEPQNKYIMKEPVLNDDVPSRLLCGAIKVKSTVKELTETSAIFEDGTVEENIDVIIFATGYSFSFPFLEDSLVKVENNMVSLYKYIFPAHLDKSTLACIGLIQPLGSIFPTAELQARWVTRVFKGLCSLPSERTMMMDIIKRKEKRIDLFGESQSQTLQTNYVDYLDELALEIGAKPDFCSLLFKDPKLAVRLYFGPCNSYQYRLVGPGQWEGARNAIFTQKQRILKPLKTRALKDSSNFSVSFLLKILGLLAVVVAFFCQLQWS val_MD_idx003698 val +retinol OC[C@H](O)[C@H](O)[C@H](O)[C@@H](O)CO AKPAAENLSLVVHGPGDLRLENYPIPEPGPNEVLLKMHSVGICGSDVHYWQGRIGDFVVKKPMVLGHEASGTVVKVGSLVRHLQPGDRVAIQPGAPRQTDEFCKIGRYNLSPTIFFCATPPDDGNLCRFYKHNANFCYKLPDNVTFEEGALIEPLSVGIHACRRAGVTLGNKVLVCGAGPIGLVNLLAAKAMGAAQVVVTDLSASRLSKAKEVGADFILEISNESPEEIAKKVEGLLGSKPEVTIECTGVETSIQAGIYATHSGGTLVLVGLGSEMTSVPLVHAATREVDIKGVFRYCNTWPMAISMLASKSVNVKPLVTHRFPLEKALEAFETSKKGLGLKVMIKCDPSDQNP val_WT_idx000294 val +beta-ionol O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MASTVDSNFFSSVPALHSNLGLLSPDQIELAKILLENGQSHLFQQWPELGVDDKEKLAFFDQIARLNSSYPGGLAAYIKTAKELLADSKVGKNPYDGFSPSVPSGENLTFGTDNFIEMEKRGVVEARNAAFVLVAGGLGERLGYNGIKVALPRETTTGTCFLQHYIESILALQEASNKIDSDGSERDIPFIIMTSDDTHSRTLDLLELNSYFGMKPTQVHLLKQEKVACLDDNDARLALDPHNKYSIQTKPHGHGDVHSLLYSSGLLHKWLEAGLKWVLFFQDTNGLLFNAIPASLGVSATKQYHVNSLAVPRKAKEAIGGISKLTHVDGRSMVINVEYNQLDPLLRASGFPDGDVNCETGFSPFPGNINQLILELGPYKDELQKTGGAIKEFVNPKYKDSTKTAFKSSTRLECMMQDYPKTLPPTARVGFTVMDIWLAYAPVKNNPEDAAKVPKGNPYHSATSGEMAIYRANSLILQKAGVKVEEPVKQVLNGQEVEVWSRITWKPKWGMIFSDIKKKVSGNCEVSQRSTMAIKGRNVFIKDLSLDGALIVDSIDDAEVKLGGLIKNNGWTMESVDYKDTSVPEEIRIRGFRFNKVEQLEKKLTQPGKFSVED val_WT_idx010135 val +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MKEQITICGAGLVGSLLAVYLIERGFSVRVFEKRKDPRKNEADAGRSINLAISHRGIHALKDAQTGLEKEALKLAVPMYGRAIHDLHGHVSFQAYGEASQHINSIGRGALNKLLITTAENLGVHFLFEHTCTDYHAAGEQWLFSDITGNTVATQSKEIVIGADGAFSIVRSFLSKQQQPQPQIETLEYGYKELEIASAHTETITNNQALHIWPRERFMLIALPNEDGSYTATLFLPLKGEISFEALQSDQDIQLFFKKYFPDTENLFPDLTEQFYRHPTSKLFTIHSSNWFNAHTLLIGDAAHALVPFYGQGMNAGFEDCRILAEIIDGKSKTNWSEIFAEFYNQRKENADAISDLALQNFIEMRDHVADASFLLRKKIEKHLHQELEDAFIPQYTMVSFTDISYKEAMETGLLHQKILDEIMAIPDIEAAWPTEELKNKVITVTKKYI val_WT_idx001342 val +cinnamyl alcohol O=P(O)(OCC(O)CO)OCC(O)CO MSNWPYPRIVAHRGGGKLAPENTLASIDVGAKYGHKMIEFDAKLSKDGEIFLLHDDNLERTSNGWGVAGELNWQDLLRVDAGSWYSKMFKGEPLPLLSQVAERCREHGMMANIEIKPTTGTGPLTGKMVALAARELWAGMTPPLLSSFEIDALEAAQQAAPELPRGLLLDEWRDDWRELTARLGCVSIHLNHKLLNKARVMQLKDAGLRILVYTVNKPQRAAELLRWGVDCICTDAIDVIGPNFTAQ val_WT_idx010895 val +nad+ CCCCCCCCO MGTKGKVIKCKAAIAWEAGKPLCIEEVEVAPPKAHEVRIQIIATSLCHTDATVIDSKFEGLAFPVIVGHEAAGIVESIGPGVTNVKPGDKVIPLYAPLCRKCKFCLSPLTNLCGKISNLKSPASDQQLMEDKTSRFTCKGKPVYHFFGTSTFSQYTVVSDINLAKIDDDANLERVCLLGCGFSTGYGAAINNAKVTPGSTCAVFGLGGVGLSAVMGCKAAGASRIIGIDINSEKFVKAKALGATDCLNPRDLHKPIQEVIIELTKGGVDFALDCAGGSETMKAALDCTTAGWGSCTFIGVAAGSKGLTIFPEELIIGRTINGTFFGGWKSVDSIPKLVTDYKNKKFNLDALVTHTLPFDKISEAFDLMNQGKSVRTILIF val_WT_idx000071 val +3-hydroxypyruvate CCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MALRGVSVRLLSRGPGLHVLRTWVSSAAQTEKGGRTQSQLAKSSRPEFDWQDPLVLEEQLTTDEILIRDTFRTYCQERLMPRILLANRNEVFHREIISEMGELGVLGPTIKGYGCAGVSSVAYGLLARELERVDSGYRSAMSVQSSLVMHPIYAYGSEEQRQKYLPQLAKGELLGCFGLTEPNSGSDPSSMETRAHYNSSNKSYTLNGTKTWITNSPMADLFVVWARCEDGCIRGFLLEKGMRGLSAPRIQGKFSLRASATGMIIMDGVEVPEENVLPGASSLGGPFGCLNNARYGIAWGVLGASEFCLHTARQYALDRMQFGVPLARNQLIQKKLADMLTEITLGLHACLQLGRLKDQDKAAPEMVSLLKRNNCGKALDIARQARDMLGGNGISDEYHVIRHAMNLEAVNTYEGTHDIHALILGRAITGIQAFTASK val_WT_idx001705 val +4-benzoylpyridine COc1ccccc1O MTDIIERITDGLAGAARDAAPAAADGELTPYAAPLTVPPVLRPDSTDVLRETEIALRPTWVRLHPQLPPTLMWGYGGSVPGPTVEVRRGQRVRIAWTNRIPKGSEYPVTAVEVPAANPNPSTEPGRGGVPPIADVAALPAWTVTHLHGAQTGGGNDGWADNAVGYGDAQLSEYPNDHQAVQWWYHDHAMNVTRWNVHTGLYGTYLVRDDEEDALQLPSGKREIPLLIADRNLDTDEDGALNGRLLHKTVIVQEKNPETGKPVSVPFAGPYTTVNGRIWPYAEVDAAWHRFRLVNASNARIYDLVLIDEDDNPVPGVLHQIGSDGGLLPRPVPVDFDEALPTLTVAPAERMDLLIDFRALAGRRLRLVNKGAGQAPGVPDPANNVRYPHVMEFRVGECGTDDPFELPEVLSGSFRRLTHDIEHGHRLIVLTPPATKGGGGHPEIWEMTEVEDAEQVELPADGVIQLMSSEGALKTYRRTSRTFNDGLGFTVAEGSYEQWSFLNLAVNPPVVHPMHIHLADFQILGRDTYDVSGFDVTAGGTRAPLAPDPATPVPLPPNERGYKDVFRALPGQMLRVMGRFDGAYGRFMYHCHLLEHEDMGMMRPFVVMPAEAMKFDHGAGHGGHGGHGGHGG val_WT_idx001011 val +d-glucose 6-phosphate COC(=O)/C=C/c1ccc(O)c(O)c1 ASLQQVSNFGSNPTNINMHIYVPDRLASKPPIIVALHPCGGNAQQWFSGTRLPQYADSHGFILIYPSTPHMSNCWDVQNPASLTHGAGGDALGIVSMVNYAINRYGADRDRVYAMGFSSGGMMTNVLAGSYPDVFEAGAAYSGVPHACFLGAPAATPFSPNQTCAQGLQKTPEEWGNLVRNSYPGYNGRRPRMQITHGLNDWLVRPQCAYETLKQWSNVLGLELTRQVTSGQWTQHIYGDGTKLVGYFGQGVGHEPSVNEEQLLRFFGIIN val_WT_idx010547 val +phosphoenolpyruvate C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MSPERSQEESPEGDTERTERKPMVKDAFKDISIYFTKEEWAEMGDWEKTRYRNVKMNYNALITVGLRATRPAFMCHRRQAIKLQVDDTEDSDEEWTPRQQVKPPWMAFRGEQSKHQKGMPKASFNNESSLRELSGTPNLLNTSDSEQAQKPVSPPGEASTSGQHSRLKLELRRKETEGKMYSLRERKGHAYKEISEPQDDDYLYCEMCQNFFIDSCAAHGPPTFVKDSAVDKGHPNRSALSLPPGLRIGPSGIPQAGLGVWNEASDLPLGLHFGPYEGRITEDEEAANSGYSWLITKGRNCYEYVDGKDKSSANWMRYVNCARDDEEQNLVAFQYHRQIFYRTCRVIRPGCELLVWSGDEYGQELGIRSSIEPAESLGQAVNCWSGMGMSMARNWASSGAASGRKSSWQGENQSQRSIHVPHAVWPFQVKNFSVNMWNAITPLRTSQDHLQENFSNQRIPAQGIRIRSGNILIHAAVMTKPKVKRSKKGPNS val_WT_idx008128 val +cefoxitin N[C@@H](Cc1ccc(O)c(I)c1)C(=O)O MKQKPAFIPYAGAQFEPEEMLSKSAEYYQFMDHRRTVREFSNRAIPLEVIENIVMTASTAPSGAHKQPWTFVVVSDPQIKAKIRQAAEKEEFESYNGRMSNEWLEDLQPFGTDWHKPFLEIAPYLIVVFRKAYDVLPDGTQRKNYYVQESVGIACGFLLAAIHQAGLVALTHTPSPMNFLQKILQRPENERPFLLVPVGYPAEGAMVPDLQRKDKAAVMVVY val_WT_idx007328 val +dephospho-coa Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MKVLSQEERQKLFLENIFPYKHKIPRNVYEKQKHYLQIELLKFQKWVKENNKKVLIIFEGRDAAGKGGTIKRMMEHLNPRGAKVIALEKPSEQERNQWYFQRYIEHLPSGGEIVLFDRSWYNRAGVERVMGFCTEREYFLFLEQAPQLEKMLVDSGTMIIKFWFSVSQQEQKNRFAARESHPLKQWKLSPIAKASLDKWDDYTEAKERMFIYTDKPYAPWVIVKSDDKKRARLNAIRYILNNVDYDNKDHEVAIPPDPLIVGTSSKIYK val_MD_idx006347 val +4-oxoretinal O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MQIGLVGLGRMGLNLALNMLDHGHEVIGYATTRATVDKAAAQGVKGTCSLEEMVGKLVAPRLVWLMIPAGKAVDEVIEQLVPSLAPGDIIVDGGNSHYRDTLRRYKFLKARGIRFADSGTSGGVEGARHGACCMVGAEDEVFAYLEPLFKDITVPGGYLHTGPPGSGHYVKMVHNGIEYGMMQAIGEGMEVLASAPFKLDLKEVARVWRHGSVIRGWLMDLMENALAKDNTLDGIKDIAYSSGEGLWTVEEALRLKVPAPVITAALVMRYRSEQEESFATKVVAALRHEFGGHDVARK val_MD_idx000299 val +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 STPAITLENPDIKYPLRLIDKEVVNHDTRRFRFALPSPEHILGLPVGQHIYLSARIDGNLVIKPYTPVSSDDDKGFVDLVIKVYFKDTHPKFPAGGKMSQYLESMKIGDTIEFRGPNGLLVYQGKGKFAIRPDKKSSPVIKTVKSVGMIAGGTGITPMLQVIRAIMKDPDDHTVCHLLFANQTEKDILLRPELEELRNEHSARFKLWYTVDRAPEAWDYSQGFVNEEMIRDHLPPPEEEPLVLMCGPPPMIQYACLPNLERVGHPKERCFAF val_MD_idx000893 val +l-malate O[C@H](CS)[C@@H](O)CS MAFNIITPGRVYSATSLTFVSTIKAAFVKPPLASPSRRNLLRFSSSPLSFPSLRRGFHGGRIVAMGSSAPESVNKPEEEWRAILSPEQFRILRQKGTEYPGTGEYNKVFDDGIYCCAGCGTPLYKSTTKFDSGCGWPAFFDGLPGAITRTPDPDGRRIEITCAACGGHLGHVFKGEGFPTPTDERHCVNSISLKFTPENPTL val_WT_idx002009 val +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=C/C=C/c1ccc(O)cc1 MGIMEAERKTTGWAARDPSGILSPYTYTLRETGPEDVNIRIICCGICHADLHQTKNDLGMSNYPMVPGHEVVGEVVEVGSDVSKFTVGDIVGVGCLVGCCGGCSPCERDLEQYCPKKIWSYNDVYINGQPTQGGFAKATVVHQKFVVKIPEGMAVEQAAPLLCAGVTVYSPLSHFGLKQPGLRGGILGLGGVGHMGVKIAKAMGHHVTVISSSNKKREEALQDLGADDYVIGSDQAKMSELADSLDYVIDTVPVHHALEPYLSLLKLDGKLILMGVINNPLQFLTPLLMLGRKVITGSFIGSMKETEEMLEFCKEKGLSSIIEVVKMDYVNTAFERLEKNDVRYRFVVDVEGSNLDA val_MD_idx002634 val +nadp+ N[C@H](CC(=O)O)C(=O)O MKTIGILGGMGPLATAELFRRIVIKTPAKRDQEHPKVIIFNNPQIPDRTAYILGKGEDPRPQLIWTAKRLEECGADFIIMPCNTAHAFVEDIRKAIKIPIISMIEETAKKVKELGFKKAGLLAATGTIVSGVYEKEFSKYGVEIMTPTEDEQKDVMRGIYEGVKAGNLKLGRELLLKTAKILEERGAECIIAGCTEVSVVLKQDDLKVPLIDPMDVIAEVAVKVALEK val_MD_idx002258 val +ferricenium hexafluorophosphate CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C MSWWWAGAIGAAKKRLEEDDAQPKHSSVALIVGVTGIIGNSLAEILPLADTPGGPWKVYGVARRTRPAWHEDNPINYVQCDISDPDDSQAKLSPLTDVTHVFYVTWANRSTEQENCEANSKMFRNVLDAVIPNCPNLKHISLQTGRKHYMGPFESYGKIESHDPPYTEDLPRLKYMNFYYDLEDIMLEEVEKKEGLTWSVHRPGAIFGFSPYSMMNLVGTLCVYAAICKHEGKVLRFTGCKAAWDGYSDCSDADLIAEHHIWAAVDPYAKNEAFNVSNGDVFKWKHFWKVLAEQFGVGCGEYEEGVDLKLQDLMKGKEPVWEEIVRENGLTPTKLKDVGIWWFGDVILGNECFLDSMNKSKEHGFLGFRNSKNAFISWIDKAKAYKIVP val_MD_idx004181 val +4-amino-3-methylbenzoic acid OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O MAAFTPEAFKKEFIAILDYWEKYGLDSEKGGFYGRVNYENQPVKDAAKSVVLTGRILWTFSLAHRLLKEAKYLTLADRAYQQLARHFFDPEHGGVYWSVNADGSPLETKKQIYGNAFAMYGLAEYYRVTHFKPALEKAQSLFEIIEKHAFDPVNGGYREAFARDWSATDDYILSKSPWNKSMNTHLHLVEAYTNLYSVWPDARLKKQTAGMLDTIITRIVNPKTETMQLFFDEQWKAKDNIVSYGHDIEASWLLFETAEILHDEKLIGRMKQKSIAMAATAAKGLGADGALNYEYDPETKHTQTDRSWWVVAEQLVGFYNAYQLTKDAQFKTKAEKSWDYIVNEFIDHERGEWFGTVKEDGTPVKGDKINFWKCPYHNARACAEMWRRTGKA val_WT_idx013447 val +2-methylpropanoyl-coa NCCCC(=O)O MGISRFLRSNLRTQLVSSTKYAAVSRSPQEHLFMVPFLARSYSTGSSVQKEEPTTVEKGLGFKGHDMLAPFTPGWQSTDLHPLIIEKSEGSYAYDSNGKKYLDALAGLWCTALGGNEPRLVAAATKQLNTLPFYHSFWNRTTRPSLDLAKELLETFTATKMAKAFFTNSGSEANDTQVKLVWYYNNALGRPDKKKFIARHKSYHGSTLIAASLSGLPALHQKFDLPAPFVLHTDCPHYWRHHLPGETEEEFSTRLANNLENLILKEGPETIAAFIAEPVMGAGGVITPPATYFEKVQAVVKKYDILFIADEVICAFGRLGYMYGCDKYNIKPDLVSVAKALSSAYMPIGAVLVSPEVSDVIHSQSSKLGSFSHGFTYSGHPVACAVAIETLKIYKERNIVEQVRSIAPRFQDGVKAFSDSPIIGEIRGTGLILGTEFTDNKSPNDPFPAEWGVGAYFGAQCEKHGMLIRVAGDNIMMSPPFIMTPSEVDELISLYGKALKDTEEYVKELKSKQK val_WT_idx009338 val +l-methionine CSCC[C@H](N)C(=O)O MRDVFEMMDRYGHEQVIFCRHPQTGLKAIIALHNTTAGPALGGCRMIPYASTDEALEDVLRLSKGMTYKCSLADVDFGGGKMVIIGDPKKDKSPELFRVIGRFVGGLNGRFYTGTDMGTNPEDMSIIYQESKSFAGLPKSYGGKGDTSIPTALGVFHGMRATARFLWGTDQLKGRVVAIQGVGKVGERLLQLLVEVGAYCKIADIDSVRCEQLKEKYGDKVQLVDVNRIHKESCDIFSPCAKGGVVNDDTIDEFRCLAIVGSANNQLVEDRHGALLQKRSICYAPDYLVNAGGLIQVADELEGFHEERVLAKTEAIYDMVLDIFHRAKNENITTCEAADRIVMERLKKLTDIRRILLEDPRNSARR val_MD_idx004387 val +cortisone Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MVSRKRGGGGGVAMAVAMLLAAASASRPSSSLEGFQPLSKIAVHKATVDLHGSAFVSATPALLGDQGEDTEWVTVKYGWANPSADDWIAVFSPADFISGSCPNPSRYPDEPLLCTAPIKYQFANYSANYVYWGKGSIRFQLINQRYDFSFALFTGGLENPKLVAVSEAISFKNPKAPVYPRLAQGKSYDEMTVTWTSGYDISEAYPFVEWGMVVAGAAAPTRTAAGTLTFNRGSMCGEPARTVGWRDPGFIHTAFLRDLWPNKEYYYKIGHELSDGSIVWGKQYTFRAPPFPGQNSLQRIIVFGDMGKAERDGSNEFANYQPGSLNTTDRLVEDLDNYDIVFHIGDLPYANGYISQWDQFTAQVAPITAKKPYMIASGNHERDWPNTGGFFDVKDSGGECGVPAETMYYYPAENRANFWYKVDYGMFRFCIADSEHDWREGTDQYKFIEQCLSTVDRKHQPWLIFAAHRVLGYSSNWWYADQGSFEEPEGRESLQRLWQRHRVDVAFFGHVHNYERTCPMYQSQCVSGERRRYSGTMNGTIFVVAGGGGSHLSDYTSAIPKWSVFRDRDFGFVKLTAFNHSSLLFEYKKSSDGKVYDSFTVERDYRDVLSCVHDSCLPTTLAS val_WT_idx012456 val +4-chlorobenzaldehyde O=P(O)(O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O MFKAVLFDLDGVITDTAEYHFRAWKALAEEIGINGVDRQFNEQLKAVSREDSLQKILDLADKKVSAEEFKELAKRKNDNYVKMIQDVSPADVYPGILQLLKDLRSNKIKIALASASKNGPFLLEKMNLTGYFDAIADPAEVAASKPAPDIFIAAAHAVGVAPSESIGLEDSQAGIQAIKDSGALPIGVGRPEDLGDDIVIVPDTSYYTLEFLKEVWLQKQK val_MD_idx002340 val +phosphate C[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(O)nc(=N)[nH]c43)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)[C@@H]1N MAIAPNTRVLVAGYGLPAEFCVTTLIGMGVEIDKIAVATHREDNRNCGLHSMLRLRNIQFTTAAANSEEFYEFGANFAPDMIISMHYRSLIPGRFLKLAKKGSVNLHPSLLPAYRGTNSVAWVIINGESETGFSYHRMDENADTGAILLQERISVEETDTAFSLFHRQIARAMLRLEEVILKLDQGDPGFAQLGEASYYARELPFGGVIDPRWSEVQIDRFIRAMFFPPFPPAVLKIDGKVYYVPSIDIYRSLMRGIPS val_MD_idx004949 val +h2o2 [Mg+2] MTKNQALRAALDSGRLFTAMAAHNPLVAKLAEQAGFGGIWGSGFELSASYAVPDANILSMSTHLEMMRAIASTVSIPLIADIDTGFGNAVNVHYVVPQYEAAGASAIVMEDKTFPKDTSLRTDGRQELVRIEEFQGKIAAATAARADRDFVVIARVEALIAGLGQQEAVRRGQAYEEAGADAILIHSRQKTPDEILAFVKSWPGKVPLVLVPTAYPQLTEADIAALSKVGIVIYGNHAIRAAVGAVREVFARIRRDGGIREVDAALPSVKEIIELQGDERMRAVEARYLK val_WT_idx003157 val +1-octanol O=C(O)CCC(=O)C(=O)O MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRLLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM val_MD_idx000286 val +pugnac C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]23)C[C@@H](O)C[C@@H]1O MLAAMGSLAAALWAVVHPRTLLLGTVAFLLAADFLKRRRPKNYPPGPWRLPFLGNFFLVDFEQSHLEVQLFVKKYGNLFSLELGDISAVLITGLPLIKEALIHMDQNFGNRPVTPMREHIFKKNGLIMSSGQAWKEQRRFTLTALRNFGLGKKSLEERIQEEAQHLTEAIKEENGQPFDPHFKINNAVSNIICSITFGERFEYQDSWFQQLLKLLDEVTYLEASKTCQLYNVFPWIMKFLPGPHQTLFSNWKKLKLFVSHMIDKHRKDWNPAETRDFIDAYLKEMSKHTGNPTSSFHEENLICSTLDLFFAGTETTSTTLRWALLYMALYPEIQEKVQAEIDRVIGQGQQPSTAARESMPYTNAVIHEVQRMGNIIPLNVPREVTVDTTLAGYHLPKGTMILTNLTALHRDPTEWATPDTFNPDHFLENGQFKKREAFMPFSIGKRACLGEQLARTELFIFFTSLMQKFTFRPPNNEKLSLKFRMGITISPVSHRLCAVPQV val_WT_idx006860 val +desvancosaminyl-vancomycin O=C(O)/C=C/c1ccc(O)c(O)c1 MDTITKQKEEFIFRSKLPDIDIPRGLPLHSYVFENFSKYPSKPCLINGANGDIYTYSDVELTARRAASGLNKLGIQQGDVIMLILPSSPEFVLAFLGASHRGAITTAANPFSTPAELAKQAKASKAKLLITQACYYDKVKDYAQENDVKVMCVDSAPDVCLHFSDLTQADDDDMPQVDISPDDVVALPYSSGTTGLPKGVMLTHRGLITSVAQQVDGDNPNLYFHREDVILCVLPMFHIYALNSIMLCGLRAGAAILIMPKFEIGSLLGLIEKYKVSIAPVVPPVMLAIAKSPDLDKHDLSSLRMLKSGGSPLGKELEDTVRAKFPQARLGQGYGMTEAGPVLAMCLAFAKEPFDIKPGACGTVVRNAEMKIVDPETGSSLPRNLPGEICIRGDQIMKGYLNDPEATSRTIDNDGWLHTGDIGFIDDDDELFIVDRLKELIKYKGFQVAPAELEALLQAHTGISEAAVVGMKDEDAGEIPVAFVIKSENSQVTEEEIMQYISKQVIFYKKIKRVFFVEAIPKAPSGKILRKNLRERLAGGLQK val_WT_idx013851 val +h2o2 C[C@@H](O)[C@@H](C)O MTKIITSPSKFIQGPDELSRLSAYTERLGKKAFIIADDFVTGLVGKTVEESYAGKETGYQMALFGGECSKPEIERLCEMSKSEEADVVVGIGGGKTLDTAKAVGYYNNIPVIVAPTIASTDAPTSALSVIYKENGEFEEYLMLPLNPTFVIMDTKVIASAPARLLVSGMGDALATYFEARATKRANKTTMAGGRVTEAAIALAKLCYDTQILEGLKAKLAAEKHLVTEAVEKIIEANTYLSGIGSESGGLAAAHAIHNGLTVLEETHHMYHGEKVAFGTLAQLILEDAPKAEIEEVVSFCLSVGLPVTLGDLGVKELNEEKLRKVAELSCAEGETIYNMPFEVTPDLVYAAIVTADSVGRYYKEKWA val_MD_idx003127 val +n(omega)-(l-arginino)succinate OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MDWMLTENGYDSSLAATLGNKFFIGNGYLGIRGTLEEYEKDQLVAINLSGIYDQVEKKFREPINAPNALYTYIEIAGERIGLPNSETKSHQITLDFAHGLFGRKTSYPTKDGEITVESERFCCMEQPHIICMKYCIHTGVDMEVTLVSGIDADVWDINGPHLNNVKFSSSSKEENTFELSVHANTSEKRIGINVWEITSLRILDDIIPDCLEQRKKQQYTHEVVKAESKILNRFTISLPANGMVCFYKYIGIYTEKDSALYERENKELLHHALLQGYGTLKSDHMEWWKKCWERDQVVLEGDEEAMQALNYSLYHLICIAPRHSKSMSIPARGLSGQTYKGAVFWDTEMFLLPFYLYTEPKVARSLVKYRIDTLVGAKKKAKEYGYLGAFYAWESQEGGYEACSDYNVIDVFTERPMRTYFRDKQIHISSAVVYGLMSYVHTTNDYSVLEEGGVEVVLECAQFYYSMLLQKVPFGQFELHDVVGPDEYHERVNNNFYTNRMAKFTFDMAVELIQNISKLSKETQNKLAKQYGLSALLTKFEEASKRIYLKDPDKYTKLIEQFDGYYKLKDSTLDEVRSKVIHPKEYWGGAYGVAADTKIIKQADVVTTLALFREEYEQDALQKNWDYYEPRTEHGSSLSACMYALLACYCGNPDQAYPFFLKSAMADLKGGGKEWAGLLYIGGTHPAAAGGAYMTAVYGFAGLTIKEGSIAVKPCLPSSITKLSFLVQIGEKKYRVTVTKEEAFAVCI val_WT_idx008722 val +thiosulfate Nc1c(S(=O)(=O)O)cc(Nc2ccc(S(=O)(=O)O)c(N=c3[nH]c(Cl)nc(=Nc4cccc(S(=O)(=O)O)c4)[nH]3)c2)c2c1C(=O)c1ccccc1C2=O MALTEKDLKNLPEDGIDSENPGKYRNLLNDLQGNILKGHGRDHSVHLFLQFKPEQVEVVKQWIQSFAQTYITSAKKQADEAFKYRQKGVSGDVFANFFLSRHGYEYLEIEPFQIPGDKPFRMGMKNEEIRSSLGDPKIATWELGFQSEIHALVLIADDDIVDLLQIVNQITQKLRQIAEIVHREDGFILRNQAGQIIEHFGFVDGVSQPLFMKRDVVRERVNNCDFDKWDPKAPLDSILVEDPNGNTKDSYGSYLVYRKLEQNVKAFREDQRKLAQKLNIQENLAGALIVGRFADGTPVTLSDIPTYAVTPTNNFNYDGDLAATKCPFHSHTRKTNPRGDTARLLTTDGHFDEAFKEERGHRITRRAVSYGENNPSKEPVSGSGLLFLCFQSNIENQFNFMQSRWANPQNFVQVNTGPDPLIGQPSGTQKWPKKWGEPETEEYNFQLWINMKGGEYFFAPSISFLKTLA val_WT_idx006438 val +chorismate CI MGLELYLDLLSQPCRAVYIFAKKNDIPFELRIVDLIKGQHLSDAFAQVNPLKKVPALKDGDFTLTESVAILLYLTRKYKVPDYWYPQDLQARARVDEYLAWQHTTLRRSCLRALWHKVMFPVFLGEPVSPQTLAATLAELDVTLQLLEDKFLQNKAFLTGPHISLADLVAITELMHPVGAGCQVFEGRPKLATWRQRVEAAVGEDLFQEAHEVILKAKDFPPADPTIKQKLMPWVLAMIR val_WT_idx009165 val +5,10-methylenetetrahydrofolate O=C(CO)[C@H](O)[C@H](O)CO MPQPVPTANRLLDLFSLKGKVVVVTGASGPRGMGIEAARGCAEMGADLAITYSSRKEGAEKNAEELTKEYGVKVKVYKVNQSDYNDVERFVNQVVSDFGKIDAFIANAGATANSGVVDGSASDWDHVIQVDLSGTAYCAKAVGAHFKKQGHGSLVITASMSGHVANYPQEQTSYNVAKAGCIHLARSLANEWRDFARVNSISPGYIDTGLSDFIDEKTQELWRSMIPMGRNGDAKELKGAYVYLVSDASSYTTGADIVIDGGYTTR val_WT_idx004816 val +alpha-d-glucose 1-phosphate O=CC(=O)O MTKVETRLEILDVTLRDGEQTRGVSFSTSEKLNIAKFLLQKLNVDRVEIASARVSKGELETVQKIMEWAATEQLTERIEILGFVDGNKTVDWIKDSGAKVLNLLTKGSLHHLEKQLGKTPKEFFTDVSFVIEYAIKSGLKINVLLEDWSNGFRNSPDYVKSLVEHLSKEHIERIFLPDTLGVLSPEETFQGVDSLIQKYPDIHFEFHGHNDYDLSVANSLQAIRAGVKGLHASINGLGERAGNTPLEALVTTIHDKSNSKTNINEIAITEASRLVEVFSGKRISANRPIVGEDVFTQTAGVHADGDKKGNLYANPILPERFGRKRSYALGKLAGKASISENVKQLGMVLSEVVLQKVLERVIELGDQNKLVTPEDLPFIIADVSGRTGEKVLTIKSCNIHSGIGIRPHAQIELEYQGKIHKEISEGDGGYDAFMNALTKITNRLGISIPKLIDYEVRIPPGGKTDALVETRITWNKSLDLEEDQTFKTMGVHPDQTVAAVHATEKMLNQILQPWQI val_MD_idx005214 val +h-gln-glu-oh O=C[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO MSNERLNVFIGEKRFVEDYPKVGIRPTIDGRYGGVRESLEEQTWRLAKSVAEFIEKNVYLPNGGKVKCVLPPRCIGGVVEARMADELFKKEGVGLSITVTPCWCYGSETMDMTLDIPKAVWGFNGTERPGAVYLAAVSAAHNQKGLPVFKIYGKDVQDKDDFSIPQDVQEKILKFVKSALAVSIMKNKSYLSIGNVSMGIAGSIVDPDFFEDYLGMRVEYVDMSEIIRRIEEKIYDQEEFERAIQWVRNNCKEGEDPNPPEKRVDRKKKDEVWEFVVKMAIITRDLMIGNKKLEALGYPEEALGHNAILAGFQGQRQWTDHFPNGDFMETILNSSFDWNGLRQPYILATENDSLNGVCMLFGHLLTNTAQIFADVRTYWSEGAIYRVTGWKPEGLAQNGVIHLINSGSAALDGTGQQEIDGKPAIKPFWEITEEEVRKCLETTRFCYANLGYFRGGGFSTKFVTRGGMPVTISRLNIVKGLGPVLQIAEGWTVELPPNVHEILDRRTDPTWPTTWFVPKLTGKGAFKSAYSVMENWGANHCAITYGHVGDLFITLATMLRIPVCMHNVEEERIFRPSAWSAFGTEDLEGADFRACKNFGPLYKK val_WT_idx013610 val +ump N=c1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2[nH]1 MATPPKRSCPSFSASSEGTRIKKISIEGNIAAGKSTFVNILKQLCEDWEVVPEPVARWCNVQSTQDEFEELTMSQKNGGNVLQMMYEKPERWSFTFQTYVCLSMIRAQLASLNGKLKDAEKPVLFFERSVYSARYIFASNLYESECMNETEWTIYQDWHDWMNNQFGQSLELDGIIYLQATPETCLHRIYLRGRNEEQGIPLEYLEKLHYKHESWLLHRTLKTNFDYLQEVPILTLDVNEDFKDKYESLVEKVKEFLSTL val_MD_idx006201 val +l-threitol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAKVSLEKDKIKFLLVEGVHQKALESLRAAGYTNIEFHKGALDDEQLKESIRDAHFIGLRSRTHLTEDVINAAEKLVAIGCFCIGTNQVDLDAAAKRGIPVFNAPFSNTRSVAELVIGELLLLLRGVPEANAKAHRGVWNKLAAGSFEARGKKLGIIGYGHIGTQLGILAESLGMYVYFYDIENKLPLGNATQVQHLSDLLNMSDVVSLHVPENPSTKNMMGAKEISLMKPGSLLINASRGTVVDIPALCDALASKHLAGAAIDVFPTEPATNSDPFTSPLCEFDNVLLTPHIGGSTQEAQENIGLEVAGKLIKYSDNGSTLSAVNFPEVSLPLHGGRRLMHIHENRPGVLTALNKIFAEQGVNIAAQYLQTSAQMGYVVIDIEADEDVAEKALQAMKAIPGTIRARLLY val_WT_idx000741 val +nadh CCCCCCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1 MPLDPRIKELLESGFIVPIGKASVDEVRKIFRQLASAAPKVEVGKVEDIKIPGSEANINARVYLPKANGPYGVLIYLHGGGFVIGDVESYDPLCRAITNACNCVVVSVDYRLAPEYKFPSAVIDSFDATNWVYNNLDKFDGKMGVAIAGDSAGGNLAAVVALLSKGKLNLKYQILIYPAVGFDSVSRSMIEYSDGFFLTREHIEWFGSQYLRSPADLLDFRFSPILAQDLSGLPPALIITAEYDPLRDQGEAYANRLLQAGVPVTSVRFNNVIHGFLSFFPLIEQGRDAISLIGSVLRRTFYDKS val_WT_idx010295 val +glyoxylate CCCCCCCCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1 MEICTKGSRKHLTSRASEPSYNVPENQYVLYVVSSTLSIVKQLVKVAESKKSRFSGAIEKLNERLDSLKDYRIINRDLVVKDLERLKKRFDTEVINAELSEQLAKINVNLSRSYSEKGYLRLEKATGSENEWWAKIKPSQNDDWQQFEPDGYTIFSSRDHYASLFKSYSDYEIEAKIPLPLRRGKAVVLYPEYISRICVLPESRSIQREQENFTKLRDKGIALSKKDWQAKLTTDELAEQEKERATINKRLGYFATEHEKVGIVHKALEPKLKPFQQIEKEWRQCKVKSKSTFPNSMTFVQNPAYQAVHSGFKKLKEQIGLADEDILLSLEKIEAIGLVNMPLLYERWCLLQIIKVLTQAFRYQPEDNWKRKLIANIQGNEEQISIQFFNPSVSRAITLQYEPFLANGKRPDFVLDVEAITKSGNQISKRLVVDAKYYSAAYLKQRGGIGGVIHELYNGKDYSECQENSVFVLHPVLDAVEKVVSPQEWAKDSYLGELSMFDWEPAHHQRQATNYGAVCANPMKSQRYLDEIQRMLGMFLQYGIEDNTSFRGASDDTHAVNFCVSCGSEKVVDVTKSMSSNNQKRWYRCNECTHFTVYTHCGTCNTRLIKNGEYWTYLSLMPMSSINIKCPNCESPV val_WT_idx010297 val +atp C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 MDLKHHYLELNDGHFIPILGFGTYAPEEVPKSMAREATKLAIEAGFRHIDSAYLYQNEKEIGLAIQSKIADGTVKREDIFYTSKLWCTFHLPEMVQPTLERCLKEVQLDYVDLYLIHFPIPLKPGEETIPRDEHGNLLYDTVDICDTWEAMEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYLNQSKMLNFCKSNNIALVAYFALGAQRDTWMDQSAPVLLEDPVLCALAKKYKRSPAQIALRYQLQRGVVVLAKSFNEKRIKENIQVFDFQLTSEDMKTIDGLNRNLRYNAGSYFDGHPNHPFSDEY val_WT_idx005609 val +nadh Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)nc1O MKEFYLTVEQIGDSIFERYIDSNGRERTREVEYKPSLFAHCPESQATKYFDIYGKPCTRKLFANMRDASQWIKRMEDIGLEALGMDDFKLAYLSDTYNYEIKYDHTKIRVANFDIEVTSPDGFPEPSQAKHPIDAITHYDSIDDRFYVFDLLNSPYGNVEEWSIEIAAKLQEQGGDEVPSEIIDKIIYMPFDNEKELLMEYLNFWQQKTPVILTGWNVESFAIPYVYNRIKNIFGESTAKRLSPHRKTRVKVIENMYGSREIITLFGISVLDYIDLYKKFSFTNQPSYSLDYISEFELNVGKLKYDGPISKLRESNHQRYISYNIIAVYRVLQIDAKRQFINLSLDMGYYAKIQIQSVFSPIKTWDAIIFNSLKEQNKVIPQGRSHPVQPYPGAFVKEPIPNRYKYVMSFDLTSLYPSIIRQVNISPETIAGTFKVAPLHDYINAVAERPSDVYSCSPNGMMYYKDRDGVVPTEITKVFNQRKEHAGYMLAAQRNGEIIKEALHNPNLSVDEPLDVDYRFDFSDEIKEKIKKLSAKSLNEMLFRAQRTEVAGMTAQINRKLLINSLYGALGNVWFRYYDLRNATAITTFGQMALQWIERKVNEYLNEVCGTEGEAFVLYGDTDSIYVSADKIIDKVGESKFRDTNHWVDFLDKFARERMEPAIDRGFREMCEYMNNKQHLMFMDREAIAGPPLGSKGIGGFWTGKKRYALNVWDMEGTRYAEPKLKIMGLETQKSSTPKAVQKALKECIRRMLQEGEESLQEYFKEFEKEFRQLNYISIASVSSANNIAKYDVGGFPGPKCPFHIRGILTYNRAIKGNIDAPQVVEGEKVYVLPLREGNPFGDKCIAWPSGTEITDLIKDDVLHWMDYTVLLEKTFIKPLEGFTSAAKLDYEKKASLFDMFDF val_MD_idx001648 val +h2o O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1 MSKPIRFYYDLLSPIARGLWIGLKFSNSPVEYCPIALRKFEQLTDEYKKINRFQKVPAIVDGDFHLSETIAIIRYLADKGQFDEKLYPKTLEDRARVDEFLEWQHLNIRLACSMYFRDAWLFPMNGIAPKPKPEQIQALIEGVENNLGLLERLWLENDFLVGKNLTMADILGSSEINQLRLCQYRVDEKKFPKMVKWLERVRVSANPYHDEGLTFIDRKSKQSTAAKL val_MD_idx001202 val +phenylglyoxal O=P(O)(O)OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O MRRLEPKPVARIAGGSGLGFGPGIGEVWLAEAPLLVKLLDPADWLSVQVHPPHEYALRVEGKPGKYEAWYVLSPGELVYGLARPVSREELRERALAGTLEEVLRRVRVEPGQVLYLPAGTIHALGPGVRVYEVQTPSDLTYRLYDYGRPRELHLEKALDVAILEPTPLTLPPPEPVLGGERLLSTPFFDLLRYPLAGKLWVRAEGPTLLTLLEGEARLKEEVLRPPATLLLEPGEEAVFRGEGLWLAALAKEGA val_MD_idx008853 val +retinol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MLSRLRVVSTTCTLACRHLHIKEKGKPLMLNPRTNKGMAFTLQERQMLGLQGLLPPKIETQDIQALRFHRNLKKMTSPLEKYIYIMGIQERNEKLFYRILQDDIESLMPIVYTPTVGLACSQYGHIFRRPKGLFISISDRGHVRSIVDNWPENHVKAVVVTDGERILGLGDLGVYGMGIPVGKLCLYTACAGIRPDRCLPVCIDVGTDNIALLKDPFYMGLYQKRDRTQQYDDLIDEFMKAITDRYGRNTLIQFEDFGNHNAFRFLRKYREKYCTFNDDIQGTAAVALAGLLAAQKVISKPISEHKILFLGAGEAALGIANLIVMSMVENGLSEQEAQKKIWMFDKYGLLVKGRKAKIDSYAEPFTHSAPESIPDTFEDAVNILKPSTIIGVAGAGRLFTPDVIRAMASINERPVIFALSNPTAQAECTAEEAYTLTEGRCLFASGSPFGPVKLTDGRVFTPGQGNNVYIFPGVALAVILCNTRHISDSVFLEAAKALTSQLTDEELAQGRLYPPLANIQEVSINIAIKVTEYLYANKMAFRYPEPEDKAKYVKERTWRSEYDSLLPDVYEWPESASSPPVITE val_MD_idx000197 val +nadp+ Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O MNLVLMGLPGAGKGTQGERIVEDYGIPHISTGDMFRAAMKEETPLGLEAKSYIDKGELVPDEVTIGIVKERLGKDDCERGFLLDGFPRTVAQAEALEEILEEYGKPIDYVINIEVDKDVLMERLTGRRICSVCGTTYHLVFNPPKTPGICDKDGGELYQRADDNEETVSKRLEVNMKQTQPLLDFYSEKGYLANVNGQRDIQDVYADVKDLLGGLKK val_MD_idx001554 val +nad+ CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(=N)[nH]1 MKKNTLLKVGLCVGLLGTIQFVSTISSVQASQKVEKTVIKNETGTISISQLNKNVWVHTELGSFNGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFQKRVTDVIITHAHASRIGGIKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQTVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYNILVGGCLVKSTSAKDLGNVADAYVNEWSTSIENVLKRYRNINAVVPGHGEVGDKGLLLHTLDLLK val_MD_idx001898 val +l-norvaline N[C@@H](CC(=O)O)C(=O)O MKTIGILGGMGPLATAELFRRIVIKTPAKRDQEHPKVIIFNNPQIPDRTAYILGKGEDPRPQLIWTAKRLEECGADFIIMPCNTAHAFVEDIRKAIKIPIISMIEETAKKVKELGFKKAGLLATTGTIVSGVYEKEFSKYGVEIMTPTEDEQKDVMRGIYEGVKAGNLKLGRELLLKTAKILEERGAECIIAGCTEVSVVLKQDDLKVPLIDPMDVIAEVAVKVALEK val_WT_idx004293 val +glycerol CC(C)C(C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1 MEICTKGSRKHLTSRASEPSYNVPENQYVLYVVSSTLSIVKQLVKVAESKKSRFSGAIEKLNERLDSLKDYRIINRDLVVKDLERLKKRFDTEVINAELSEQLAKINVNLSRSYSEKGYLRLEKATGSENEWWAKIKPSQNDDWQQFEPDGYTIFSSRDHYASLFKSYSDYEIEAKIPLPLRRGKAVVLYPEYISRICVLPESRSIQREQENFTKLRDKGIALSKKDWQAKLTTDELAEQEKERATINKRLGYFATEHEKVGIVHKALEPKLKPFQQIEKEWRQCKVKSKSTFPNSMTFVQNPAYQAVHSGFKKLKEQIGLADEDILLSLEKIEAIGLVNMPLLYERWCLLQIIKVLTQAFRYQPEDNWKRKLIANIQGNEEQISIQFFNPSVSRAITLQYEPFLANGKRPDFVLDVEAITKSGNQISKRLVVDAKYYSAAYLKQRGGIGGVIHELYNGKDYSECQENSVFVLHPVLDAVEKVVSPQEWAKDSYLGELSMFDWEPAHHQRQATNYGAVCANPMKSQRYLDEIQRMLGMFLQYGIEDNTSFRGASDDTHAVNFCVSCGSEKVVDVTKSMSSNNQKRWYRCNECTHFTVYTHCGTCNTRLIKNGEYWTYLSLMPMSSINIKCPNCESPV val_WT_idx010334 val +phosphate CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C MKEVIAVKEITRFKTRTEEFSPYAWCKRMLENDPVSYHEGTDTWNVFKYEDVKRVLSDYKHFSSVRKRTTISVGTDSEEGSVPEKIQINESDPPDHRKRRSLLAAAFTPRSLQNWEPRIQEIADELIGQMDGGTEIDIVASLASPLPIIVMADLMGVPSKDRLLFKKWVDTLFLPFDREKQEEVDKLKQVAAKEYYQYLYPIVVQKRLNPADDIISDLLKSEVDGEMFTDDEVVRTTMLILGAGVETTSHLLANSFYSLLYDDKEVYQELHENLDLVPQAVEEMLRFRFNLIKLDRTVKEDNDLLGVELKEGDSVVVWMSAANMDEEMFEDPFTLNIHRPNNKKHLTFGNGPHFCLGAPLARLEAKIALTAFLKKFKHIEAVPSFQLEENLTDSITGQTLTSLPLKASRM val_MD_idx003869 val +nad+ CC(O)=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](COP(=O)(O)O)O[C@@H]1O MDLGAITKYSALHAKPNGLILQYGTAGFRTKAEHLDHVMFRMGLLAVLRSKQTKSTIGVMVTASHNPEEDNGVKLVDPLGEMLAPSWEEHATCLANAEEQDMQRVLIDISEKEAVNLQQDAFVVIGRDTRPSSEKLSQSVIDGVTVLGGQFHDYGLLTTPQLHYMVYCRNTGGRYGKATIEGYYQKLSKAFVELTKQASCSGDEYRSLKVDCANGIGALKLREMEHYFSQGLSVQLFNDGSKGKLNHLCGADFVKSHQKPPQGMEIKSNERCCSFDGDADRIVYYYHDADGHFHLIDGDKIATLISSFLKELLVEIGESLNIGVVQTAYANGSSTRYLEEVMKVPVYCTKTGVKHLHHKAQEFDIGVYFEANGHGTALFSTAVEMKIKQSAEQLEDKKRKAAKMLENIIDLFNQAAGDAISDMLVIEAILALKGLTVQQWDALYTDLPNRQLKVQVADRRVISTTDAERQAVTPPGLQEAINDLVKKYKLSRAFVRPSATEDVVRVYAEADSQESADHLAHEVSLAVFQLAGGIGERPQPGF val_MD_idx002334 val +d-xylulose Oc1ncnc2[nH]cnc12 MKGMFTPGNGPVQISAEAIKKRVEELGREIARDYQGKTPHLICVLNGAFIFMADLVRAIPLPLTMDFIAISSYGNAFKSSGEVELLKDLRLPIHGRDVIVVEDIVDTGLTLSYLLDYLEARKPASVRVAALLSKPSRRQVEVPIHYLGFEIEDAYVYGYGLDRAQFDRNLPFITSIRPEEE val_WT_idx009029 val +(r)-s-lactoylglutathione CCCC(O)=N[C@H]1CCOC1=O MTVKKLYFIPAGRCMLDHSSVNSALTPGKLLNLPVWCYLLETEEGPILVDTGMPESAVNNEGLFNGTFVEGQILPKMTEEDRIVNILKRVGYEPDDLLYIISSHLHFDHAGGNGAFTNTPIIVQRTEYEAALHREEYMKECILPHLNYKIIEGDYEVVPGVQLLYTPGHSPGHQSLFIETEQSGSVLLTIDASYTKENFEDEVPFWGFDPELALSSIKRLKEVVKKEKPIIFFGHDIEQEKSCRVFPEYI val_MD_idx006665 val +(r)-3-hydroxybutanoate O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1 MNLSLSDLHRQVSRLVQQESGDCTGKLRGNVAANKETTFQGLTIASGARESEKVFAQTVLSHVANIVLTQEDTAKLLQSTVKHNLNNYELRSVGNGNSVLVSLRSDQMTLQDAKVLLEAALRQESGARGHVSSHSHSVLHAPGTPVREGLRSHLDPRTPPLPPRERPHTSGHHGAGEARATAPSTVSPYGPEARAELSSRLTTLRNTLAPATNDPRYLQACGGEKLNRFRDIQCCRQTAVRADLNANYIQVGNTRTIACQYPLQSQLESHFRMLAENRTPVLAVLASSSEIANQRFGMPDYFRQSGTYGSITVESKMTQQVGLGDGIMADMYTLTIREAGQKTISVPVVHVGNWPDQTAVSSEVTKALASLVDQTAETKRNMYESKGSSAVADDSKLRPVIHCRAGVGRTAQLIGAMCMNDSRNSQLSVEDMVSQMKVQRNGIMVQKDEQLDVLIKLAEGQGRPLLNS val_MD_idx001740 val +oryzalexin a O=C(O)c1ccc(C(=O)OCCOC(=O)c2ccc(C(=O)O)cc2)cc1 MQTTVTTMLLASVALAACAGGGSTPLPLPQQQPPQQEPPPPPVPLASRAACEALKDGNGDMVWPNAATVVEVAAWRDAAPATASAAALPEHCEVSGAIAKRTGIDGYPYEIKFRLRMPAEWNGRFFMEGGSGTNGSLSAATGSIGGGQIASALSRNFATIATDGGHDNAVNDNPDALGTVAFGLDPQARLDMGYNSYDQVTQAGKAAVARFYGRAADKSYFIGCSEGGREGMMLSQRFPSHYDGIVAGAPGYQLPKAGISGAWTTQSLAPAAVGLDAQGVPLINKSFSDADLHLLSQAILGTCDALDGLADGIVDNYRACQAAFDPATAANPANGQALQCVGAKTADCLSPVQVTAIKRAMAGPVNSAGTPLYNRWAWDAGMSGLSGTTYNQGWRSWWLGSFNSSANNAQRVSGFSARSWLVDFATPPEPMPMTQVAARMMKFDFDIDPLKIWATSGQFTQSSMDWHGATSTDLAAFRDRGGKMILYHGMSDAAFSALDTADYYERLGAAMPGAAGFARLFLVPGMNHCSGGPGTDRFDMLTPLVAWVERGEAPDQISAWSGTPGYFGVAARTRPLCPYPQIARYKGSGDINTEANFACAAPP val_WT_idx010342 val +1-aminocyclopropane-1-carboxylate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSPSKMNATVGSTSEVEQKIRQELALSDEVTTIRRNAPAAVLYEDGLKENKTVISSSGALIAYSGVKTGRSPKDKRIVEEPTSKDEIWWGPVNKPCSERTWSINRERAADYLRTRDHIYIVDAFAGWDPKYRIKVRVVCARAYHALFMTNMLIRPTEEELAHFGEPDFTVWNAGQFPANLHTQDMSSKSTIEINFKAMEMIILGTEYAGEMKKGIFTVMFYLMPVHHNVLTLHSSANQGIQNGDVTLFFGLSGTGKTTLSADPHRLLIGDDEHCWSDHGVFNIEGGCYAKCINLSAEKEPEIFDAIKFGSVLENVIYDEKSHVVDYDDSSITENTRCAYPIDYIPSAKIPCLADSHPKNIILLTCDASGVLPPVSKLTPEQVMYHFISGYTSKMAGTEQGVTEPEPTFSSCFGQPFLALHPIRYATMLATKMSQHKANAYLINTGWTGSSYVSGGKRCPAKYTRAILDSIHDGSLANETYETLPIFNLQVPTKVNGVPAELLNPAKNWSQGESKYRGAVTNLANLFVQNFKIYQDRATPDVLAAGPQFE val_MD_idx007932 val +ampicillin N#Cc1ccccn1 MVEYTNTFKVAAVQAQPVWFDAAKTVDKTVSIIAEAARNGCELVAFPEVFIPGYPYHIWVDSPLAGMAKFAVRYHENSLTMDSPHVQRLLDAARDHNIAVVVGISERDGGSLYMTQLIIDADGQLVARRRKLKPTHVERSVFGEGNGSDISVYDMPFARLGALNCWEHFQTLTKYAMYSMHEQVHVASWPGMSLYQPEVPAFGVDAQLTATRMYALEGQTFVVCTTQVVTPEAHEFFCENEEQRKLIGRGGGFARIIGPDGRDLATPLAEDEEGILYADIDLSAITLAKQAADPVGHYSRPDVLSLNFNQRRTTPVNTPLSTIHATHTFVPQFGALDGVRELNGADEQRALPSTHSDETDRATASI val_MD_idx007533 val +adp CC(C)CC(=O)C(=O)O MLLAQRRLISLGCRSKPIKTIYSSSKVLGLCTSAKMALKFKNAKRIEGLDSNVWVEFTKLAADPSVVNLGQGFPDISPPSYVKEELSKAAFIDNMNQYTRGFGHPALVKALSCLYGKIYQRQIDPNEEILVAVGAYGSLFNSIQGLVDPGDEVIIMVPFYDCYEPMVRMAGAVPVFIPLRSKPTDGMKWTSSDWTFDPRELESKFSSKTKAIILNTPHNPLGKVYTRQELQVIADLCVKHDTLCISDEVYEWLVYTGHTHVKIATLPGMWERTITIGSAGKTFSVTGWKLGWSIGPAHLIKHLQTVQQNSFYTCATPLQAALAEAFWIDIKRMDDPECYFNSLPKELEVKRDRMVRLLNSVGLKPIVPDGGYFIIADVSSLGADLSDMNSDEPYDYKFVKWMTKHKKLTAIPVSAFCDSKSKPHFEKLVRFCFIKKDSTLDAAEEIFRAWNSQKS val_WT_idx009438 val +coa-disulfide N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MDWQKSLTLIVALTLSRGIGLKNDLPWKLKSDMMFFSRVTSGLLVTRSTGQMNVVLMGRKTWESLPAHNRPLKNRINVVISRQEVLDLGGGAYHARSLDDALALLSQIYDSTSKIQLNRVFVIGGGELYKAAMEHSRLNRIIATVIHNEVDCDVFFPIDFRSSQSCLPWRKQDHSVLEAWVGSKVPQGKINENGFIYEFEMWIRDI val_MD_idx004653 val +alpha-doxycycline NC(=O)c1ccc(N)cc1 MGIKLPTLEDLREISKQFNLDLEDEELKSFLQLLKLQLESYERLDSLPDYTPRVKYQRTLGRPPMKEENPYGALVWITSIKGKEEGKLKGKRICIKDNVMIAGIPMLNGSKMLEGFVPHMDATVVSRILDEAGEIVAKTTCEDLCFSGGSHTSYPWPVLNPRNPEYMAGGSSSGSAVAVASGYCDMAVGGDQGGSIRIPSSWVGIYGLKPTHGLVPYTGAFSIEPTLDHLGPMANTVKDVALLLEVIAGRDELDSRQPDSLPPPPVKPYSKLIDGDVKDMKVGIVKEGFNWSNSEKDVDELVLDSAKKLEDYGIKVEDTSIPLHRMGLDIWTPIAIEGATATMILGSGVGWGRKGLFETQIADFFGNSLKSRARDLPNTVKGVLMLGYLMIKMYNNRYYAKARNLSIVLKEAYDSALRKYDALIMPTTPMKAMRYKSEPGFDEYFIMALGMINNTAPFDVTGHPAMNIPVGYSNGLPVGLMIIGRHFEEDKVLKLANVFERIKK val_WT_idx011694 val +nadh CCOC(=O)/C=C/c1ccc(O)c(OC)c1 MLVRSFLGFAVLAATCLAASLQEVTEFGDNPTNIQMYIYVPDQLDTNPPVIVALHPCGGSAQQWFSGTQLPSYADDNGFILIYPSTPHMSNCWDIQNPDTLTHGQGGDALGIVSMVNYTLDKHSGDSSRVYAMGFSSGGMMTNQLAGSYPDVFEAGAVYSGVAFGCAAGAESATPFSPNQTCAQGLQKTAQEWGDFVRNAYAGYTGRRPRMQIFHGLEDTLVRPQCAEEALKQWSNVLGVELTQEVSGVPSPGWTQKIYGDGTQLQGFFGQGIGHQSTVNEQQLLQWFGLI val_WT_idx010539 val +tryptamine NCC(=O)O MVDSVYRTRSLGVAAEGIPDQYADGEAARVWQLYIGDTRSRTAEYKAWLLGLLRQHGCHRVLDVACGTGVDSIMLVEEGFSVTSVDASDKMLKYALKERWNRRKEPAFDKWVIEEANWLTLDKDVPAGDGFDAVICLGNSFAHLPDSKGDQSEHRLALKNIASMVRPGGLLVIDHRNYDYILSTGCAPPGKNIFYKSDLTKDITTSVLTVNNKAHMVTLDYTVQVPGAGRDGAPGFSKFRLSYYPHCLASFTELVQEAFGGRCQHSVLGDFKPYRPGQAYVPCYFIHVLKKTG val_MD_idx004873 val +(2r,3s)-3-isopropylmalate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O MRILLSNDDGVHAPGIQTLAKALREFADVQVVAPDRNRSGASNSLTLESSLRTFTFENGDIAVQMGTPTDCVYLGVNALMRPRPDIVVSGINAGPNLGDDVIYSGTVAAAMEGRHLGFPALAVSLDGHKHYDTAAAVTCSILRALCKEPLRTGRILNINVPDLPLDQIKGIRVTRCGTRHPADQVIPQQDPRGNTLYWIGPPGGKCDAGPGTDFAAVDEGYVSITPLHVDLTAHSAQDVVSDWLNSVGVGTQW val_WT_idx010816 val +l-tryptophan CCN1CCN(C(O)=N[C@@H](C(O)=N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O MLKVISSLLFYMTASLMAVASPLAHSGESRGEYPTVSEIPVGEVRLYQIDDGVWSHIATHTFDGVVYPSNGLIVRDGDELLLIDTAWGTKNTVALLAEIEKQIGLPVTRSVSTHFHDDRVGGVDALRAAGVATYASPSTRRLAEAEGNEVPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSANVLYGGCAVLELSRTSAGNVADADLAEWPGSVERIQQHYPEAEVVIPGHGLPGGLDLLQHTANVVKAHTNRSVAE val_WT_idx003748 val +l-ornithine O=Cc1ccc([N+](=O)[O-])cc1 MGELRVRSVLVTGANRGIGLGFVQHLLALSNPPEWVFATCRDPKGQRAQELQKLASKHPNLVIVPLEVTDPASIKAAAASVGERLKGSGLNLLINNAGIARANTIDNETLKDMSEVYTTNTIAPLLLSQAFLPMLKKAAQENPGSGLSCSKAAIINISSTAGSIQDLYLWQYGQALSYRCSKAALNMLTRCQSMGYREHGIFCVALHPGWVKTDMGGTLEDKSRVTVDESVGGMLKVLSNLSEKDSGAFLNWEGKVMAW val_WT_idx004958 val +d-glucosamine 1-phosphate CC(=O)C(=O)[O-] MNELPGTSDTPLLDQIHGPKDLKRLSREQLPALTEELRGEIVRVCSRGGLHLASSLGAVDIITALHYVLDSPRDRILFDVGHQAYAHKILTGRRDQMADIKKEGGISGFTKVSESEHDAITVGHASTSLANALGMALARDAQGKDFHVAAVIGDGSLTGGMALAALNTIGDMGRKMLIVLNDNEMSISENVGAMNKFMRGLQVQKWFQEGEGAGKKAVEAVSKPLADFMSRAKNSTRHFFDPASVNPFAAMGVRYVGPVDGHNVQELVWLLERLVDLDGPTILHIVTTKGKGLSYAEADPIYWHGPAKFDPATGEYVPSSAYSWSAAFGEAVTEWAKTDPRTFVVTPAMREGSGLVEFSRVHPHRYLDVGIAEEVAVTTAAGMALQGMRPVVAIFSTFLQRAYDQVLHDVAIEHLNVTFCIDRAGIVGADGATHNGVFDLSFLRSIPGVRIGLPKDAAELRGMLKYAQTHDGPFAIRYPRGNTAQVPAGTWPDLKWGEWERLKGGDDVVILAGGKALDYALKAAEDLPGVGVVNARFVKPLDEEMLREVGGRARALITVEDNTVVGGFGGAVLEALNSMNLHPTVRVLGIPDEFQEHATAESVHARAGIDAPAIRTVLAELGVDVPIEV val_MD_idx004975 val +syringaldazine CCC(C)=O MSRVAIVTGASSGNGLAIATRFLARGDRVAALDLSAETLEETARTHWHAYADKVLRVRADVADEGDVNAAIAATMEQFGAIDVLVNNAGITGNSEAGVLHTTPVEQFDKVMAVNVRGIFLGCRAVLPHMLLQGAGVIVNIASVASLVAFPGRSAYTTSKGAVLQLTKSVAVDYAGSGIRCNAVCPGMIETPMTQWALDQPELRDQVLARIPQKEIGTAAQVADAVMFLAGEDATYVNGAALVMDGAYTAI val_MD_idx002794 val +oxaloacetate CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H]2C[C@H]1OO2 MATHHTLWMGLALLGVLGDLQAAPEAQVSVQPNFQQDKFLGRWFSAGLASNSSWLREKKAALSMCKSVVAPATDGGLNLTSTFLRKNQCETRTMLLQPAGSLGSYSYRSPHWGSTYSVSVVETDYDQYALLYSQGSKGPGEDFRMATLYSRTQTPRAELKEKFTAFCKAQGFTEDTIVFLPQTDKCMTEQ val_WT_idx013657 val +ethanol OC[C@@H](O)[C@H](O)CO MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAHVVAVSRTQADLDSLVSECPGVETVCVDLADWEATEQALSSVGPVDLLVNNAAVALLQPFLEVTKEAFDMSFNVNLRAVIQVSQIVARGMIARGAPGAIVNVSSQASQRALANHSVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTSMGRTNWSDPHKAKVMLDRIPLGKFAEVENVVDAILFLLSHRSNMTTGSTLPVDGGFLVT val_WT_idx000241 val +s-formylglutathione CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC(CO)CO MPEESSPRRTPQSIPYQDLPHLVNADGQYLFCRYWKPTGTPKALIFVSHGAGEHSGRYEELARMLMGLDLLVFAHDHVGHGQSEGERMVVSDFHVFVRDVLQAVDSMQKDYPGLPVFLLGHSMGGAIAILTAAERPGHFAGMVLISPLVLANPESATTFKVLAAKVLNLVLPNLSLGPIDSSVLSRNKTEVDIYNSDPLICRAGLKVCFGIQLLNAVSRVERALPKLTVPFLLLQGSADRLCDSKGAYLLMELAKSQDKTLKIYEGAYHVLHKELPEVTNSVFHEINMWVSQRTATAGTASPP val_MD_idx006599 val +daunorubicin CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS MVTFLEKISERAKKLNKTIALPETEDIRTLQAAAKILERGIADIVLVGNEADIKALAGDLDLSKAKIVDPKTYEKKDEYINAFYELRKHKGITLENAAEIMSDYVYFAVMMAKLGEVDGVVSGAAHSSSDTLRPAVQIVKTAKGAALASAFFIISVPDCEYGSDGTFLFADSGMVEMPSVEDVANIAVISAKTFELLVQDVPKVAMLSYSTKGSAKSKLTEATIASTKLAQELAPDIAIDGELQVDAAIVPKVAASKAPGSPVAGKANVFIFPDLNCGNIAYKIAQQLAKAEAYGPITQGLAKPINDLSRGCSDEDIVGAVAITCVQAAAQDK val_MD_idx001054 val +l-lactate C=C(OP(=O)(O)O)C(=O)O MQIKIDKLTISQKNPLIIPEIGINHNGSLEIAKLMVDAAKRAGAKIIKHQTHIVEDEMSQEAKNVIPGNANISIYEIMEQCALNYKDELALKEYVEKQGLVYLSTPFSRAAANRLEDMGVSAYKIGSGECNNYPLIKHIAQFKKPMIISTGMNSIESIKPTVKILRDYEIPFVLLHTTNLYPTPSHLVRLQAMLELYKEFNCLYGLSDHTTNNLACIGAIALGASVLERHFTDTMDRKGPDIVCSMDESTLKDLINQTQEMVLLRGDNNKNPLKEEQVTIDFAFASVVSIKDIKKGEILSMDNIWVKRPSKGGISAKDFEAILGKRAKKDIKNNIQLTWDDFE val_WT_idx002468 val +aminobutyrate Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 MSKVKVGIIGGSGFDDPNLFKKVGVRQVTTPFGKPSDTLVEGFVGDVACVVLPRHGKGHLIPPSEVNYRANVWALKDLGCTHILATNACGSLQEDLVPGDFVVLNQFMDKTWGRENTFYGSKPDSLKGVLHMPMAEPFCERTRQILIQAARNKSINVYDKKTMDKSACIHPCVHAEGSAVTINGPRFSTRCESFIHKAMGLDIVNMTLVPEVSLAREAGLSYASIAIVTDFDCWKSEEEHVCVDMVLEQFRKSVVHVREILLEAVALIGAEDWTKTIEANKALVMSSRLDLLHQGSNDK val_MD_idx005525 val +penicillin g N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAAILASTPSQLNSYCHFISSKLCPSFSLSLRQSNRKTIGYSPVSSRIRLRVFANSQSAPASVVTSEVASVPSEMKAWVYGEYGGVDVLKFDSSVSVPEVKEDQVLIKVVAAALNPVDGKRMLGKFKATDSPLPTVPGYDVAGVVVKVGSQVKELKEGDEVYGNINEKALDGPKQFGSLAEYTAVEEKLLAVKPKNIDFVQAAGLPLAIETAYEGLEKTNFSTGKSILVLNGAGGVGSLVIQLAKNVFGASKVAATASTGKLEFLKSLGVDLAIDYTKENIEDLPEKFDVVYDAIGQCDKAVKVVKKGGSVVALTGAVTPPGFRFVVTSDGAVLKKLNPYLESGKVKPIVDPKGPFSFSQVVEAFAYVESSRATGKVVIHPIP val_WT_idx007398 val +cyanuric acid CC=O MNFHHLAYWQDKALSLAIENRLFINGEYTAAAENETFETVDPVTQAPLAKIARGKSVDIDRAMSAARGVFERGDWSLSSPAKRKAVLNKLADLMEAHAEELALLETLDTGKPIRHSLRDDIPGAARAIRWYAEAIDKVYGEVATTSSHELAMIVREPVGVIAAIVPWNFPLLLTCWKLGPALAAGNSVILKPSEKSPLSAIRLAGLAKEAGLPDGVLNVVTGFGHEAGQALSRHNDIDAIAFTGSTRTGKQLLKDAGDSNMKRVWLEAGGKSANIVFADCPDLQQAASATAAGIFYNQGQVCIAGTRLLLEESIADEFLALLKQQAQNWQPGHPLDPATTMGTLIDCAHADSVHSFIREGESKGQLLLDGRNAGLAAAIGPTIFVDVDPNASLSREEIFGPVLVVTRFTSEEQALQLANDSQYGLGAAVWTRDLSRAHRMSRRLKAGSVFVNNYNDGDMTVPFGGYKQSGNGRDKSLHALEKFTELKTIWISLEA val_WT_idx007280 val +2'-(4-methylumbelliferyl)-alpha-d-n-acetylneuraminic acid CC(C)[C@H](N)C(=O)O MGLMPDFLSLCHEFPWTFLLVVIFSFMIFKVTKTHLVNKSKKYKLPPGPKPWPIVGNLPEMLANRPATIWIHKLMKEMNTEIACIRLANTIVIPVTCPTIACEFLKKHDASFASRPKIMSTDIASDGFITTVLVPYGEQWKKMKRVLVNNLLSPQKHQWLLGKRNEEADNLMFYIYNKCCKDVNDGPGLVNIRIAAQHYGGNVFRKLIFNSRYFGKVMEDGGPGFEEVEHINATFTILKYVYAFSISDFVPFLRRLDLDGHRSKIMKAMRIMRKYHDPIIDDRIKQWNDGLKTVEEDLLDVLIKLKDANNKPLLTLKELKAQIIELAIEMVDNPSNAFEWALAEMINQPELLKRATEELDNVVGKERLVQESDIPKLQFVKACAREALRLHPMEYFNVPHLCMNDTMVGDYLFPKGTQVLLSRVALGRNPKFWTDPLKFNPERHLKEGIDVVLTEPDLRFISFTTGRRSCPGVALGTTMTVMLFARMLHGFSWSPPPDVSSIDLVPSKDDLFLAKPLLLVAKPRLAAELYRTNEI val_WT_idx006873 val +atp Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O MAEAASCARKGTKYAEGTQPFTVLIEGNIGSGKTTYLNHFEKYKNDICLLTEPVEKWRNVNGVNLLELMWKDPKKWAMPFQSYVTLTMLQSHTAPTNKKLKIMERSIFSARYCFVENMRRNGSLEQGMYNTLEEWYKFIEESIHVQADLIIYLRTSPEVAYERIRQRARSEESCVPLKYLQELHELHEDWLIHQRRPQSCKVLVLDADLNLENIGTEYQRSESSIFDAISSNQQPSPVLVSPSKRQRVAR val_MD_idx005910 val +glyoxal N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MVKLTLYGLDPSPPVRAVKLTLAALNLTYEYVNVDIVARAQLSPEYLEKNPQHTVPTLEDDGHYIWDSHAIIAYLVSKYADSDALYPKDPLKRAVVDQRLHFESGVVFANGIRSISKSVLFQGQTKVPKERYDAIIEIYDFVETFLKGQDYIAGNQLTIADFSLVSSVASLEAFVALDTTKYPRIGAWIKKLEQLPYYEEANGKGVRQLVAIFKKTNFTFEA val_WT_idx002389 val +phenazine methosulfate C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MRMLSRNATFNSHGQDSSYFLGWQEYEKNPYHEVHNTNGIIQMGLAENQLCFDLLESWLAKNPEAAAFKKNGESIFAELALFQDYHGLPAFKKAMVDFMAEIRGNKVTFDPNHLVLTAGATSANETFIFCLADPGEAVLIPTPYYPGFDRDLKWRTGVEIVPIHCTSSNGFQITETALEEAYQEAEKRNLRVKGVLVTNPSNPLGTTMTRNELYLLLSFVEDKGIHLISDEIYSGTAFSSPSFISVMEVLKDRNCDENSEVWQRVHVVYSLSKDLGLPGFRVGAIYSNDDMVVAAATKMSSFGLVSSQTQHLLSAMLSDKKLTKNYIAENHKRLKQRQKKLVSGLQKSGISCLNGNAGLFCWVDMRHLLRSNTFEAEMELWKKIVYEVHLNISPGSSCHCTEPGWFRVCFANLPERTLDLAMQRLKAFVGEYYNVPEVNGGSQSSHLSHSRRQSLTKWVSRLSFDDRGPIPGR val_WT_idx004261 val +l-dopa CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(=N)[nH]1 MKNTIHINFAIFLIIANIIYSSASASTDISTVASPLFEGTEGCFLLYDASTNAEIAQFNKAKCATQMAPDSTFKIALSLMAFDAEIIDQKTIFKWDKTPKGMEIWNSNHTPKTWMQFSVVWVSQEITQKIGLNKIKNYLKDFDYGNQDFSGDKERNNGLTEAWLESSLKISPEEQIQFLRKIINHNLPVKNSAIENTIENMYLQDLDNSTKLYGKTGAGFTANRTLQNGWFEGFIISKSGHKYVFVSALTGNLGSNLTSSIKAKKNAITILNTLNL val_WT_idx011909 val +piperacillin CN[C@H](CC(=O)O)C(=O)O MPPSDPIIVLGAGVIGLTTAVRLLEAHLGANVHILADHWPSDALDAQYASTIAGAHHLSFADDGDARQRRWDMRTFDVLYDEWKAVGERTGLMALTQTEMWEGATSHLAVYEGNPDFRVLDPRTAPCSNITHMVSFTSLTIAPTVYLAALEARVRDLGAKLHRAHVPSLGALRTDPALLALYTRPPAAVFVCAGLGARHLVPAPEAAALFPTRGQVVVVRAPWMRAGFTRQVGSLGGGEGGTRTYIIPRCNGEVVLGGTMEQGDWTPYPRDETVTDILTRALQICPDIAPPYARSWPKDDQVAALRSIVVRDAVGFRPSRAGGARVALASAAGMRVVYNYGHGGAGWQSCWGCAEDAVALWAGGAGGARL val_WT_idx007575 val +oxalate C[C@H](O)[C@H](N)C(=O)O MRYIDLRSDTVTQPTDAMRQCMLHAEVGDDVYGEDPGVNALEAYGADLLGKEAALFVPSGTMSNLLAVMSHCQRGEGAVLGSAAHIYRYEAQGSAVLGSVALQPVPMQADGSLALADVRAAIAPDDVHFTPTRLVCLANTHNGKVLPLPYLREMRELVDEHGLQLHLDGARLFNAVVASGHTVRELVAPFDSVSICLSKGLGAPVGSLLVGSHAFIARARRLRKMVGGGMRQAGILAQAGLFALQQHVVRLADDHRRARQLAEGLAALPGIRLDLAQVQTNMVFLQLTSGESAPLLAFMKARGILFSGYGELRLVTHLQIHDDDIEEVIDAFTEYLGA val_MD_idx008101 val +2-phospho-d-glycerate N[C@@H](CO)C(=O)O MNISVFDLFSIGIGPSSSHTVGPMLAANAFLQLLEQKNLFDKTQRVKVELYGSLALTGKGHGTDKAILNGLENKAPETVDPASMIPRMHEILDSNLLNLAGKKEIPFHEATDFLFLQKELLPKHSNGMRFSAFDGNANLLIEQVYYSIGGGFITTEEDFDKSTTDTNPPPYPFATATELLKLCKKHHLTIAELMLVNEKTWRSSAEIHKGILDIAKVMDDAINNGCKHDGVLPGGLNLKRRAPDLYRKLIEQKGVKSVFEQSDIMNHLNLYAMAVNEENAAGGRIVTAPTNGAAGIIPAVLKYCQQAHDRMSNEDIYTYFLTAAAIGILYKKGASISGAEVGCQGEVGVASSMAAAGLTAVLGGTIEQVENAAEIAMEHHLGMTCDPVLGLVQIPCIERNAMGAVKAVNATRMALIGDGQHQISLDKVIKTMKQTGMDMQSIYKETSMGGLAVNLPEC val_MD_idx008387 val +(r,s)-norreticuline OC[C@@H](O)C(O)[C@H](O)CO MFSDLKGKRILITGSTEGIGMATAIELARYGAVVGLNSHVDPADPALLLGKLREAGGDGAFFRADITKTAECQRLVSAFVERFDGIDVLINNAGGLAGRSNLENIDDAFYDRVMDLNGRSVLMMTKFAIPHLRASAKASGTTSAVISTGSIAAREGGGIGAGVYAASKAWLHDIHRNWVKEFTKDSIRFNIVAPGTVDTAFHADKSDELKTRIANSIPMGRFGTVQELAPAYVFFASHAASGYITGQILDVNGGQICP val_WT_idx004740 val +d-glyceraldehyde 3-phosphate O=CCc1ccc(O)cc1 MMKMEVVFVFLMLLGTINCQKLILTGRPFLHHQGIINQVSTVTKVIHHELEVAASADDIWTVYSWPGLAKHLPDLLPGAFEKLEIIGDGGVGTILDMTFVPGEFPHEYKAKFILVDNEHRLKKVQMIEGGYLDLGVTYYMDTIHVVPTGKDSCVIKSSTEYHVKPEFVKIVEPLITTGPLAAMADAISKLVLEHKSKSNSDEIEAAIITV val_MD_idx008268 val +orotate CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O MKKPNGTNGASSSLEPPPSTFQPLCHPLVEEVSKEVDGYFLQHWNFPNEKARKKFVAAGFSRVTCLYFPKALDDRIHFACRLLTVLFLIDDLLEYMSFEEGSAYNEKLIPISRGDVLPDRSIPVEYIIYDLWESMRAHDREMADEILEPVFLFMRAQTDRTRARPMGLGGYLEYRERDVGKELLAALMRFSMGLKLSPSELQRVREIDANCSKHLSVVNDIYSYEKELYTSKTAHSEGGILCTSVQILAQEADVTAEAAKRVLFVMCREWELRHQLLVARLSAEGLETPGLAAYVEGLEYQMSGNELWSQTTLRYSVVVD val_WT_idx004211 val +l-arabinose O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO MIEVEERNGIYRIRVNNPIPPVEFNFQGERVDKIPEGLKIIEGENSVVVEKKLELEEHIVGLGEKATELDRKRFRYVMYNVDAGAYKRFQDPLYANIPFFISIYKGKATGYFVNSASKVIIDVGFTHYSKVIITIPHKDVEIYVFEGPTPEKVIEKYTDVTGKPYLPPKWAFGYLISRFSYFPQDEIVKLLDLMKEFKVTGIFLDIDYMDSYKLFTWDKEKFPDVKKFIEEVHGRGVKIITIVDHSIKADQNYDVFLSGLGKYCETDKGELFVGKLWPGNSVYPDFFREETRKWWSELISKWLSQGIDGIWLDMNEPTDFSQYKEGGDRLLLAFPKNVIHYHKGKKVYHELVRNAYPYYEAMATYEGFKNKEEVFILTRGGYAGIQKFAGIWTGDNTPSWDDLKLQLQLILGLSISGIAYIGIDIGGFQGRGFEKIDNSLELLVKYFEIAMFFPMFRTHKGKDGIDTEPTFLPDYYKERVKRVIETRYNFLSYIYSLAIEAHETGHPIIRPLFYEFPDDENTYRIDDEYLVGKHVLYAPIIEKSDKRIVYLPRKSKWMEFWNQEISEGWVNSKSNLPIYIREGSLIQLDDGDIVSFGDGEIKGKAARKEKKITFNSPTYVRNIISEFGIVKVDKVITQISL val_WT_idx011099 val +pyridine-3-aldehyde CCC(=O)[O-] MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPAHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV val_MD_idx001444 val +gdp-l-galactose [C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+2] VDVHNYTFVLQEKNFTKWCSTKSMLVVNGSFPGPTITARKGDTIFVNVINQGKYGITIHWHGVKQPRNPWSDGPEYITQCPIKPGTNFIYEVILSTEEGTIWWHAHSDWTRATVHGALVILPANGTTYPFPPPYQEQTIVLASWFKGDVMEVIISSEETGVFPAAADGFTINGELGDLYNCSKETTYRLSVQPNKTYLLRIVNAVLNEEKFFGIAKHTLTVVAQDASYIKPINTSYIMITPGQTMDVLFTTDQTPSHYYMVASPFHDALDTFANFSTNAIIQYNGSYKAPKSPFVKPLPVYNDIKAADKFTGKLRSLANEKFPVNVPKVNVRRIFMAVSLNIVKCANKSCNNNIGHSTSASLNNISFALPQTDVLQAYYRGVFGRDFPTVQKKANFSLNTAQGTQVLMIEYGEAVEIVYQGTNLGAATSHPMHLHGFNFYLVGTGAGTFNNVTDPPKYNLVDPPELNTINLPRIGWAAIRFVADNPGVWFLHCHFERHTTEGMATVVIVKDGGTTNTSMLPSPAYMPPCS val_WT_idx006384 val +ump OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O MDRRRFLVGLLGLGLARGQGLRVEEVVGGLEVPWALAFLPDGGMLIAERPGRIRLFREGRLSTYAELPVYHRGESGLLGLALHPRFPEAPYVYAYRTVAEGGLRNQVVRLRHLGERGVLDRVVLDGIPARPHGLHSGGRIAFGPDGMLYVTTGEVYERELAQDLASLGGKILRLTPEGEPAPGNPFLGRRGARPEVYSLGHRNPQGLAWHPKTGELFSSEHGPSGEQGYGHDEVNLIVPGGNYGWPRVVGRGNDPRYRDPLYFWPQGFPPGNLAFFRGDLYVAGLRGQALLRLVLEGERGRWRVLRVETALSGFGRLREVQVGPDGALYVTTSNRDGRGQVRPGDDRVLRLL val_WT_idx006198 val +atp CC(C)[C@H](C(=O)[O-])[C@@H](O)C(=O)[O-] MAAFLQTNIRLEIIPGRYSSLTDHKFRAPYRIRCAAASPVKKRYNITLLPGDGIGPEVISVAKNVLQKAGFLQGLEFDFQEMPFGGAALDLVGVPLPEETSTAAKQSDAILLGAIGGYKWDKNEKHLRPEMGLLNIRRDLNVFANLRPATVLPQLVDASTLKKEVAQGVDMMIVRELTGGIYFGEPRGITINENGEEVGFNTEIYAAHEIDRIARVAFETARKRRGKLCSVDKANVLDASILWRKRVTALASEYPDVELSHMYVDNAAMQLVRDPKQFDTIVTNNIFGDILSDEASMITGSIGMLPSASLGESGPGLFEPIHGSAPDIAGQDKANPLATILSAAMLLKYGLGEEKAAKMIEDAVVDALNKGFRTGDIYSPGNKLVGCKEMGEEVLKSVDSKVPV val_WT_idx005948 val +l-proline C[C@@H](N)C(=O)O MRVVVIGAGVIGLSTALCIHERYHSVLQPLDVKVYADRFTPFTTTDVAAGLWQPYTSEPSNPQEANWNQQTFNYLLSHIGSPNAANMGLTPVSGYNLFREAVPDPYWKDMVLGFRKLTPRELDMFPDYRYGWFNTSLILEGRKYLQWLTERLTERGVKFFLRKVESFEEVARGGADVIINCTGVWAGVLQPDPLLQPGRGQIIKVDAPWLKNFIITHDLEDGIGNSPYIIPGLQAVTLGGTFQVGNWNEINNIQDHNTIWEGCCRLEPTLKDAKIVGEYTGFRPVRPQVRLEREQLRFGSSNTEVIHNYGHGGYGLTIHWGCALEVAKLFGKVLEERNLLTMPPSHL val_MD_idx004558 val +hexanoyl-coa COc1ccc(-c2coc3cc(O)ccc3c2=O)c(O)c1 MATENKILILGPTGAIGRHIVWASIKAGNPTYALVRKTPGNVNKPKLITAANPETKEELIDNYQSLGVILLEGDINDHETLVKAIKQVDIVICAAGGLLIEDQVKIIKAIKEAGNVKKFFPSEFGLDVDRHEAVEPVRQVFEEKASIRRVIEAEGVPYTYLCCHAFTGYFLRNLAQLDTTDPPRDKVVILGDGNVKGAYVTEADVGTFTIRAANDPNTLNKAVHIRLPENYLTQNEVIALWEKKIGKTLEKTYVSEEQVLKDIQESSFPHNYLLALYHSQQIKGDAVYEIDPAKDIEASEAYPDVTYTTADEYLNQFV val_MD_idx004217 val +nadp+ O=C(O)[C@@H]1CC(O)=NC(O)=N1 MTENNRLSVKLPGLDLKNPIIPASGCFGFGEEYAKYYDLNKLGSIMVQATTLHPRFGNPTPRVAETASGMLNAIGLQNPGLEVIMAEKLPWLNENFPDLPIIANVAGSEEDDYVAVCAKIGDAPNVKVIELNISCPNVKHGGQAFGTDPDVAAALVKACKAVSKVPLYVKLSPNVTDIVPIAKAVEAAGADGLTMINTLMGVRFDLKTRKPVLANITGGLSGPAIKPVALKLIHQVAQVVDIPIIGMGGVESAQDVLEMYMAGASAVAVGTANFADPFVCPKIIEKLPEVMDQYGIDSLENLIQEVKNSKK val_MD_idx000678 val +nad+ [Mn+2] MFWLRGGAQSCRGGETEDRMQRGMWGVGLARRRLSTSLSALPAAARDFVEEAVRLCRPREVLLCDGSEEEGKELLRGLQDDGVLHPLPKYDNCWLARTDPRDVARVESKTVLVTPEQSDAVPPPPPSGGPPQLGNWMSPNAFQAAVQERFPGCMAGRPLYVIPFSMGPPTSPLAKLGVQVTDSPYVVLSMRIMTRVGPAVLQRLDDDFVRCLHSVGRPLPLTEPLVSSWPCDRSPVLVAHIPSERRIVSFGSGYGGNSLLGKKCFALRIASRMAQQQGWLAEHMLILGVTSPSGEKRYMAAAFPSACGKTNLAMMTPSLPGWRIHCVGDDIAWMKFDDEGRLRAINPERGFFGVAPGTSSRTNPNAMATIARNTIFTNVGLRSDGGVYWDGLDEPTEPGVTYTSWLGKPWKHGDPEPCAHPNSRFCAPADQCPIMDPRWDDPEGVPIDAIIFGGRRPRGVPLVVEAFGWRHGVFMGSAMRSEATAAAEHKGGRLMHDPFAMRPFFGYNAGRYLEHWLSTGLRSNARLPRLFHVNWFLRDNEGRFVWPGFGHNARVLAWIFGRIQGRDTARPTPIGWVPKEGDLDLGGLPGVDYSQLFPMEKGFWEEECRQLREYYGENFGADLPRDVMAELEGLEERVRKM val_WT_idx003987 val +2-phosphoglycolate CCc1cc(C(=N)S)ccn1 MGKKVAIIGAGVSGLASIRSCLEEGLEPTCFEKSNDIGGLWKFSDHAEEGRASIYKSVFSNSSKEMMCFPDFPFPDDFPNFMHNSKIQEYIIAFAKEKNLLKYIQFKTFVSSVNKHPDFATTGQWDVTTERDGKKESAVFDAVMVCSGHHVYPNLPKESFPGLNHFKGKCFHSRDYKEPGVFNGKRVLVVGLGNSGCDIATELSRTAEQVMISSRSGSWVMSRVWDNGYPWDMLLVTRFGTFLKNNLPTAISDWLYVKQMNARFKHENYGLMPLNGVLRKEPVFNDELPASILCGIVSVKPNVKEFTETSAIFEDGTIFEGIDCVIFATGYSFAYPFLDESIIKSRNNEIILFKGVFPPLLEKSTIAVIGFVQSLGAAIPTVDLQSRWAAQVIKGTCTLPSMEDMMNDINEKMEKKRKWFGKSETIQTDYIVYMDELSSFIGAKPNIPWLFLTDPKLAMEVYFGPCSPYQFRLVGPGQWPGARNAILTQWDRSLKPMQTRVVGRLQKPCFFFHWLKLFAIPILLIAVFLVLT val_WT_idx006720 val +l-alanyl-d-aspartate OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O MKNKVQLIAYVDRISGGGFRKLHALLTGPLAEIFGGAHLLPFFTPIDGADAGFDPSDHTQVDPRLGTWDDVRILGGAIELVADLIVNHVSSSSPQFIDYSKKGSDSLYAGMFLTYDRVFPEGAREADILRIYRPRPTLPFSPVTLSSRERKLLWTTFNPEQVDIDVRHPEAEAYLHSILKKFQAAGIRMIRLDAVGYAIKKPGASCFMIPETFDFIAELTEKARALGIEVLVEIHSHYRKQIEIARQVDWVYDFALPPLVLHALFASDPHPLAQWLSISPRNAVTVLDTHDGIGVIDVGADAEGNPGLLSPAAIDSLVETIHSRSQGQSREATGAAANNLDLYQVNCTFLDALGGREPDYLIARALQFFAPGIPQVYYVGLLGGTNDMDLLGRSGVGRDINRHYYTDAEIDAALARPLVRTLIALIRLRNTHPAFAGEFDVSVPAATQIRLRWQRQEHWIELHVDLSIPKASITGTGIHPITIPGAADAGAPS val_WT_idx008886 val +phosphoenolpyruvate N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MIERRKIAVIGSGQIGGNIAYIVGKDNLADVVLFDIAEGIPQGKALDITHSMVMFGSTSKVIGTNDYADISGSDVVIITASIPGRPKDDRSELLFGNARILDSVAEGVKKYCPNAFVICITNPLDVMVSHFQKVSGLPHNKVCGMAGVLDSSRFRTFIAQHFGVNASDVSANVIGGHGDGMVPVTSSVSVGGVPLSSFIKQGLITQEQIDEIVCHTRIAWKEVADNLKTGTAYFAPAAAAVKMAEAYLKDRKAVVPCSAFCSNHYGVKGIYMGVPTIIGKNGVEDILELDLTPLKQKLLGESINEVNTISKVLDNAPAAGA val_WT_idx005436 val +nadh CCCC=O MAIATIDPTTGITLKTFDAHTPEEVENRIARAEAAFRSLQNTSFEERARWMHKAADILESEADEVARLIATEMGKTLTTAKYEALKSATGMRHFADHAQRYLSPETPVPASEVNASNLHVQFDPLGVVLAVMPWNYPLWQAVRFAAPALMAGNTGLLKHASNVPQCALYLGDLFARGGFPEGAFQTLLVEGKDVIPLVDDARIRAVTLTGSVAAGSAIAEAAGRNIKRSVLELGGMDVFIVMPSADIEKAAAQAVIARLQNSGQSCIAAKRFYVHEDVYDRFEHLFVTGMAEAVAGDPLDESTSFGPLATERGRQDVHELVRDAREKGAAVQCGGEIPEGEGWYYPATVLTGVTEDMRIYREECFGPVACLYKVSSLQEAIALSNDSDFGLSSSVWTNDETEATEAARSIEAGGVFINGLTASFPAVPFGGLKDSGYGRELSAYGIREFVNIKTVWTS val_WT_idx001569 val +2-heptyl-4-hydroxyquinoline-n-oxide CC[N+](=O)[O-] MVDFKLSPSQLEARRHAQAFANTVLTKASAEYSTQKDQLSRFQATRPFYREAVRHGLIKAQVPIPLGGTMESLVHESIILEELFAVEPATSITIVATALGLMPVILCDSPSLQEKFLKPFISGEGEPLASLMHSEPNGTANWLQKGGPGLQTTARKVGNEWVISGEKLWPSNSGGWDYKGADLACVVCRVSDDPSKPQDPNVDPATQIAVLLVTRETIANNKKDAYQILGEPELAGHITTSGPHTRFTEFHVPHENLLCTPGLKAQGLVETAFAMSAALVGAMAIGTARAAFEEALVFAKSDTRGGSKHIIEHQSVADKLIDCKIRLETSRLLVWKAVTTLEDEALEWKVKLEMAMQTKIYTTDVAVECVIDAMKAVGMKSYAKDMSFPRLLNEVMCYPLFDGGNIGLKRRQMQRVMALEDYEPWAATYGSSKVDKSRL val_MD_idx004798 val +2-c-methyl-d-erythritol 4-phosphate C=C(C)CCOP(=O)(O)O MMILKIGGSVITDKSAYRTARTYAIRSIVKVLSGIEDLVCVVHGGGSFGHIKAMEFGLPGPKNPRSSIGYSIVHRDMENLDLMVIDAMIEMGMRPISVPISALRYDGRFDYTPLIRYIDAGFVPVSYGDVYIKDEHSYGIYSGDDIMADMAELLKPDVAVFLTDVDGIYSKDPKRNPDAVLLRDIDTNITFDRVQNDVTGGIGAKFESMVKMKSSVKNGVYLINGNHPERIGDIGKESFIGTVIR val_MD_idx006378 val +diboa glucoside CCOP(=O)(OCC)SCCSCC MQTRRVVLKSAAAAGTLLGGLAGCASVAGSIGTGDRINTVRGPITISEAGFTLTHEHICGSSAGFLRAWPEFFGSRKALAEKAVRGLRRARAAGVRTIVDVSTFDIGRDVSLLAEVSRAADVHIVAATGLWFDPPLSMRLRSVEELTQFFLREIQYGIEDTGIRAGIIKVATTGKATPFQELVLKAAARASLATGVPVTTHTAASQRDGEQQAAIFESEGLSPSRVCIGHSDDTDDLSYLTALAARGYLIGLDRIPHSAIGLEDNASASALLGIRSWQTRALLIKALIDQGYMKQILVSNDWLFGFSSYVTNIMDVMDRVNPDGMAFIPLRVIPFLREKGVPQETLAGITVTNPARFLSPTLRAS val_MD_idx006879 val +l-serine OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O MMISEIRQELTDHIIPFWNKLRDDENGGFYGYLSYGLGLDKKADKGVILHSRILFFYSNAYMTLGGDELLDNAKHAYEFIKNNCIDYEYGGVYWMMDFEGKPADTMKHTYNIAFAIYALSSYYRASGDKEALALAYRPFEDIEKNTLYEYGYREAFDRQWRLVDNEALSENGLKADKTMNAILHLIEAYTELYKADGNEKVADRLKFQLGQMRDIVYTPDTNALKVFFDTAFNLVGDIHSYGHDIEATWLMDRACDVLGDEDLKKQFAEMDLKISHNIQDIALEDGALNNERDKNEIDKTRVWWVQAEAVVGFINAYQHSGDEKFLESAKSVWENIKEYIIDKREGGEWYSEVTFDHTPHDYKETVGPWKCPYHNGRMCMEVITRGVDI val_MD_idx008634 val +cyclohexanol C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 MDSKHQCVKLNDGHFMPVLGFGTYAPPEVPRSKALEVTKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSTFHRPELVRPALENSLKKAQLDYVDLYLIHSPMSLKPGEELSPTDENGKVIFDIVDLCTTWEAMEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNRSKLLDFCKSKDIVLVAYSALGSQRDKRWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTAEDMKAIDGLDRNLHYFNSDSFASHPNYPYSDEY val_WT_idx000545 val +d-glucose N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAEQVALSRTQVCGILREELFQGDAFHQSDTHIFIIMGASGDLAKKKIYPTIWWLFRDGLLPENTFIVGYARSRLTVADIRKQSEPFFKATPEEKLKLEDFFARNSYVAGQYDDAASYQRLNSHMNALHLGSQANRLFYLALPPTVYEAVTKNIHESCMSQIGWNRIIVEKPFGRDLQSSDRLSNHISSLFREDQIYRIDHYLGKEMVQNLMVLRFANRIFGPIWNRDNIACVILTFKEPFGTEGRGGYFDEFGIIRDVMQNHLLQMLCLVAMEKPASTNSDDVRDEKVKVLKCISEVQANNVVLGQYVGNPDGEGEATKGYLDDPTVPRGSTTATFAAVVLYVENERWDGVPFILRCGKALNERKAEVRLQFHDVAGDIFHQQCKRNELVIRVQPNEAVYTKMMTKKPGMFFNPEESELDLTYGNRYKNVKLPDAYERLILDVFCGSQMHFVRSDELREAWRIFTPLLHQIELEKPKPIPYIYGSRGPTEADELMKRVGFQYEGTYKWVNPHKL val_WT_idx000843 val +5,10-methylenetetrahydrofolate N[C@H](Cc1ccccc1)C(=O)O MRVVVIGAGVIGLSTALCIHERYHSVLQPLDVKVYADRFTPFTTTDVAAGLWQPYTSEPSNPQEANWNQQTFNYLLSHIGSPNAANMGLTPVSGYNLFREAVPDPYWKDMVLGFRKLTPRELDMFPDYRYGWFNTSLILEGRKYLQWLTERLTERGVKFFLRKVESFEEVARGGADVIINCTGVWAGVLQPDPLLQPGRGQIIKVDAPWLKNFIITHDLEDGIGNSPYIIPGLQAVTLGGTFQVGNWNEINNIQDHNTIWEGCCRLEPTLKDAKIVGEYTGFRPVRPQVRLEREQLRFGSSNTEVIHNYGHGGYGLTIHWGCALEVAKLFGKVLEERNLLTMPPSHL val_MD_idx004561 val +chorismate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MQTVHEMLRRAVSRVPHRWAIVDAARSTFDICRTGETSRNEGSATARLWPQPARPLAVVSGNSVEAVIAVLALHRLQAVPALMNPRLKPAEISELVARGEMARAVVANDAGVMEAIRTRVPSVCVLALDDLVSGSRVPEVAGKSLPPPPCEPEQAGFVFYTSGTTGLPKGAVIPQRAAESRVLFMATQAGLRHGSHNVVLGLMPLYHTIGFFAVLVAAMAFDGTYVVVEEFDAGNVLKLIERERVTAMFATPTHLDALTTAVEQAGARLESLEHVTFAGATMPDTVLERVNRFIPGEKVNIYGTTQAMNSLYMRAVRIAGTVMRPGFFSEVRIVRVGGDVDDGCPTVKRASWRWRRRMRPFQATLTNLRLLQKSFRKAGTGRAICVRDGSGNIVVLGRVDDMIISGGENIHPSEVERILAAAPGVAEVVVIGVKDERWGQSVVACVVLQPGASASAERLDAFCRASALADFKRPRRYVFLDELPKSAMNKVLRRQLMQHVSATSSAAVVPAPAVKQRTYAPSGRAIAR val_MD_idx009186 val +nadph N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2 MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPGRKNIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNKHSYCFEILERR val_MD_idx000865 val +coenzyme a CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1 MSFKTLSALVLALGAAVQFTSAAVPRVQKRATCADGRTTANAACCVLFPILDDIQENLFDGGQCGEEVHESLRLTFHDAIGFSPTLGGGGADGSIITFDTIETVFPANAGIDEIVSAQKPFVAKHNISAGDFIQFAGAVGVSNCPGGVRIPFFLGRPDAVAASPDHLVPEPFDSVDTILARMGDAGFSAVEVVWLLASHSIAAADLVDPSIPGTPFDSTPGVFDSQFFIETQLKGRLFPGTPDNKGEVQSPLQGEIRLQSDHLLARDPQTACEWQSMVNNQPKIQNRFAATMSKMALLGQDKSKLIDCSDVIPTPPALVGAAHLPAGFSLSDVEQACAETPFPALTADPGPVTSVPPVPGS val_WT_idx006417 val +d-glycerate N=c1nc(O)c2nc[nH]c2[nH]1 MMSGEHTLKAVRGSFIDVTRTIDNPEEIASALRFIEDGLLLIKQGKVEWFGEWENGKHQIPDTIRVRDYRGKLIVPGFVDTHIHYPQSEMVGAYGEQLLEWLNKHTFPTERRYEDLEYAREMSAFFIKQLLRNGTTTALVFGTVHPQSVDALFEAASHINMRMIAGKVMMDRNAPDYLLDTAESSYHQSKELIERWHKNGRLLYAITPRFAPTSSPEQMAMAQRLKEEYPDTWVHTHLCENKDEIAWVKSLYPDHDGYLDVYHQYGLTGKNCVFAHCVHLEEKEWDRLSETKSSIAFCPTSNLYLGSGLFNLKKAWQKKVKVGMGTDIGAGTTFNMLQTLNEAYKVLQLQGYRLSAYEAFYLATLGGAKSLGLDDLIGNFLPGKEADFVVMEPTATPLQQLRYDNSVSLVDKLFVMMTLGDDRSIYRTYVDGRLVYERN val_WT_idx012227 val +d-cycloserine O=C=O MSPQTETKAGVGFKAGVKDYKLTYYTPEYETKDTDILAAFRVSPQPGVPPEEAGAAVAAESSTGTWTTVWTDGLTSLDRYKGRCYHIEPVPGEDSQWICYVAYPLDLFEEGSVTNMFTSIVGNVFGFKALRALRLEDLRIPPTYSKTFQGPPHGIQVERDKLNKYGRPLLGCTIKPKLGLSAKNYGRACYECLRGGLDFTKDDENVNSQPFMRWRDRFVFCAEAIYKSQAETGEIKGHYLNATAGTCEEMIKRAVFARELGVPIVMHDYLTGGFTANTTLAHYCRDNGLLLHIHRAMHAVIDRQKNHGMHFRVLAKALRMSGGDHIHSGTVVGKLEGEREMTLGFVDLLRDDFIEKDRARGIFFTQDWVSMPGVIPVASGGIHVWHMPALTEIFGDDSVLQFGGGTLGHPWGNAPGAAANRVALEACVQARNEGRDLAREGNEIIRAACKWSPELAAACEVWK val_WT_idx012668 val +n6-(1,2-dicarboxyethyl)-amp OC1OC[C@H](O)[C@H](O)[C@H]1O MLTTGKKEFWFVVGSQHLYGEETLAEVRAHAQAMTDALNESAVLPYPLVLQDLAVNADKITSIMKEVNYRDEVAGVITWMHTFSPAKMWIRGTKLLQKPLLHLATQFNESIPWPTIDMDFMNLNQSAHGDREYGFINARLKKQNKVVVGYWERPEVQQQIAEWMDVAVAYNESFNIKVARFGDNMRNVAVTEGDKIEAQIQFGWTVDYFGIGDLVQYVNAVTDEEINRLFAEYADLYEFDYGTYSREDWEKSVKVQASYEIAIKRFLDDGGYNAFTTNFEDLYGMKQLPGLAVQRLMAQGYGFAGEGDWKTAALDRLLKVMSRNQSTGFMEDVTYELAAGQESILQSHMLEVDPSLASNKPKIIVSPLGIGDREDPARLVFDGKAGDGVVVSMADFGTHYKLLINEVSAFEPTVPAPNLPVARVLWEVKPNFQDGVKAWLENGGGHHTVVSLFLTTDQMITYAKLVDLEYVVIK val_MD_idx008801 val +d-glyceraldehyde 3-phosphate O=C(O)CCc1c[nH]c(Cc2[nH]c(Cc3[nH]c(Cc4[nH]c(CO)c(CC(=O)O)c4CCC(=O)O)c(CC(=O)O)c3CCC(=O)O)c(CC(=O)O)c2CCC(=O)O)c1CC(=O)O MKVLLLKDAKEDDCGQDPYIRELGLYGLEATLIPVLSFEFLSLPSFSEKLSHPEDYGGLIFTSPRAVEAAELRLEQNNKTEVWERSLKEKWNAKSVYVVGNATASLVSKIGLDTEGETCGNAEKLAEYICSRESSALPLLFPCGNLKREILPKALKDKGIAMESITVYQTVAHPGIQGNLNSYYSQQGVPASITFFSPSGLTYSLKHIQELSGDNIDQIKFAAIGPTTARALAAQGLPVSCTAESPTPQALATGIRKALQPHGCC val_MD_idx008265 val +nad+ CC(C)[C@H](N)C(=O)O MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTATDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGVIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE val_MD_idx000731 val +phosphate O=S([O-])[O-] MMFVTYAKPLVGARRGLAPTGSAAPGVYPLTEVLLRDRLRRQRQCRTARRNIIANLSSEQSRKKHTVVPITTRKHIEEAIRDGTLDQLKLNPYELPKLNSDYLRHPLMEELGNDQIFISDDCIGLIKFHGGYLQDNRDQRVRGELKKYQFMLRLKMPAGECPPSLYTTLDDISETYGNKTLRLTTRSSFQIHGIHKSNLKTVVQSIVRAGGGLYGASGDCSRNVIAPPAPFVDAAYAQARHVARMVAELFAIQSHAFADLWLDGELAASIEYWKKELDMDEVRRLMTEDNGRGQVLQDSVEPLYGKLYLPRKFKVGVTVPGDNSIDIYTHDIGIVVFCDAQGQLEGANILVGGGMGRTHNKEETFARAADPLGYVPAAALYDTLKAILAAQRDHGNRAVRTNARMKYLVHRLGIDRFRELVKSYMVGGGSALESIRSMPPWTFQDYLGWREQGDGRWFFGLYVQNGRIKDELKKALRALTDRFNFPLVCTPQQNLLITQVPATARPDVETLLASFGVETAASALDPLMRDAMACPALPLCPPAITEAERVMPRYVQRVRELLSKVGISPHASFVMRMTGCPNGCTRPYMAELGFVGSGPNCTYQVWLGGSPMQTRLAWPYIDRVTDDQVERVLEPVFVFWKSAREPDESFGDFCDRVGKAQLEAYAQRYWDGVPAAPVS val_WT_idx007993 val +tripropionin Cc1ccc(O)c(O)c1 GSGSAATDKFKAERATADTSPERLAAIAKDALGALNDVILKHGVTYPEYRVFKQWLIDVGEGGEWPLFLDVFIEHSVEEVLARSRKGTMGSIEGPYYIENSPELPSKCTLPMREEDEKITPLVFSGQVTDLDGNGLAGAKVELWHADNDGYYSQFAPHLPEWNLRGTIIADEEGRYEITTIQPAPYQIPTDGPTGQFIEAQNGHPWRPAHLHLIVSAPGKESVTTQLYFKGGEWIDSDVASATKPELILDPKTGDDGKNYVTYNFVLDPA val_WT_idx006513 val +l-lactate O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O MMTTFNRAIIPDAIRTNGATPNPWWSNAVVYQIYPRSFQDTNGDGFGDLKGITSRLDYLADLGVDVLWLSPVYKSPQDDNGYDISDYQDIDPLFGTLDDMDELLAEAHKRGLKVVMDLVVNHTSDEHAWFEASKNKDDEHADWYWWRPARPGTTPGEPGSEPNQWGSYFGGSAWEYCPERGEYYLHQFSKKQPDLNWENPAVRRAVYDMMNWWLDRGIDGFRMDVITLISKRTDANGRLPGEYGSELDDLPVGEEGYSNPNPFCADGPRQDEFLKEMRREVFAGREGFLTVGEAPGITPVRNEHITNPANGELDMLFLFDHVDFDCDGVKWKPLPLDLPGFKRIMAGYQTAVENVGWASLFTGNHDQPRVVSRWGDDSSEESRVRSAKALGLMLHMHRGTPYVYQGEELGMTNAHFTSLDQYRDLESLNAYRQRVEEAKVQSPESMLAGIAARGRDNSRTPMQWDGSAYAGFTAPDAATEPWISVNPNHAEINAAGEFDDPDSVYAFYKKLIALRHNSSIVAAGEWQLIDADDAHVYAFTRTLGNERLLVVVNLSGRTVDLPRESTELIAGGVTEPDIILSTYDAPHTVVSLANRELDPWEAAAVQL val_WT_idx010984 val +3-phospho-d-glycerate COc1cccc(CO)c1 MVRSCAYKAIAAASLLSQLASAAITSCPNNETVWETPIGVKYTLCPGSDYQNGGASLQTVRDIQSSLECAKICDSDARCNRAVYDNVNKACDVKNSTNPMQWAADDRFETIRLTNDLPEGAFISTCSFNETSYRVPETNAEYRICPDTDYTGVNAKVVEGVTTIQACAELCSNTQDCRKSVFDHINNACAIKAAEPATSIFWVQDKQFSTIRLPENIDPAVKGKWGDLIRLPVIPVAAYIVPSYPEPSRLLFFSSWSNDAFSGASGMTQFGDYDFATGAISQRTVTNTHHDMFCPGISQLEDGRILIQGGSDADTVSIYDPATNEFTRGPNMTLARGYQTSCTLSNGKVFTIGGAYSGERVGKNGEVYDPVANAWTYLPGADFRPMLTNDHEGIWREDNHAWLFGWKNGSIFQAGPSKDQHWYGIQGNGTVAKAATRDDDDAMCGVWVMYDAVAGKIFSAGGSPDYTDSPATQRAHITTIGEPNTPAEVERVADMGFPRGFANAVVLPDGQVLVTGGQRMSLVFTNTDGILVAELFNPETREWKQMAPMAVPRNYHSVSILLPDATVFSGGGGMCWVQNVGDSTAGCDKTVDHSDGEIFEPPYLFNEDGSRAARPVISAISADPIKAGATLTFTVEGVEGQGTAALIRLGSVTHSVNSDQRRVPLNVTVSGNEYSATLPDDYGILLPGYYYLFVSTPQGTPSIAKTVHVIL val_WT_idx006160 val +16-hydroxyhexadecanoic acid CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEESEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDVYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGEFIQVGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPEYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTGAPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEEGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDRHK val_MD_idx000430 val +d-fructose 1-phosphate CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccccc1 MAPLVKNHGEHQHAKILAIGTANPPNVYYQKDYPDFLFRVTKNEHRTDLREKFDRICEKSRTRKRYLHLTEEILKANPSIYTYGAPSLDVRQDMLNPEVPKLGQQAALKAIKEWGQPISKITHLIFCTASCVDMPGADFQLVKLLGLNPSVTRTMIYEAGCYAGATVLRLAKDFAENNEGARVLVVCAEITTVFFHGLTDTHLDILVGQALFADGASAVIVGANPEPKIERPLFEIVACRQTIIPNSEHGVVANIREMGFTYYLSGEVPKFVGGNVVDFLTKTFEKVDGKNKDWNSLFFSVHPGGPAIVDQVEEQLGLKEGKLRATRHVLSEYGNMGAPSVHFILDDMRKKSIEEGKSTTGEGLEWGVVIGIGPGLTVETAVLRSESITC val_WT_idx008245 val +ganciclovir O=C(O)C[C@H](O)C(=O)O MAGGGVEDTYGEDRATEDQLITPWSFSVASGYTLLRDPRHNKGLAFSEAERDAHYLRGLLPPSIVSQELQEKKLMHNLRNYTVPLQRYIAMMDLQERNERLFYKLLIDNVEELLPVVYTPTVGEACQKYGSIYRRPQGLYISLKDKGKILEVLKNWPERSIQVIVVTDGERILGLGDLGCQGMGIPVGKLSLYTALGGVRPSACLPITIDVGTNNESLLNDEFYIGLKQRRATGEEYHELLEEFMTAVKQNYGEKVLVQFEDFANHNAFDLLAKYSKSHLVFNDDIQGTASVVLAGLIAALKVVGGTLADHTYLFLGAGEAGTGIAELIALEMSKQTEIPINDCRKKVWLVDSRGLIVESRKESLQHFKQPFAHEHEPVKTLLEAVQSIKPTVLIGTSGVGKTFTQEVVEAMAAFNEKPVIFALSNPTSHSECTAEEAYTWTKGSAVFASGSPFDAVEYEGKTYVPGQSNNAYIFPGFGLGVVISGAIRVHDDMLLAASEALAEQVSEDNFARGLIFPPFTNIRKISAHIAAKVAAKAYELGLASRLPRPDDLVKYAESCMYTPAYRCYR val_WT_idx005735 val +5alpha-pregnan-3alpha,20alpha-diol N[C@@H](CS)C(=O)O MERTELLKPRTLADLIRILHELFAGDEVNVEEVQAVLEAYESNPAEWALYAKFDQYRYTRNLVDQGNGKFNLMILCWGEGHGSSIHDHTDSHCFLKLLQGNLKETLFDWPDKKSNEMIKKSERTLRENQCAYINDSIGLHRVENVSHTEPAVSLHLYSPPFDTCHAFDQRTGHKNKVTMTFHSKFGIRTPFTTSGSLENN val_WT_idx001236 val +m-fluorobenzyl alcohol OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MQEIIDQFAIDKEKMEIIVSKLLEEMENGLQDKPSTLQMLPTYAPIPTGKEVGTFMGIDVGGTNLRVLLLEIPEPGVRGELKSVECIMPKTSTTVDQFFGFIAQKIKEFVENNNLKEKEIKAGLTFSFAVEQIAIDKGIQQSWSKGWDVKESIGKDIVEIFHNQLAKINVNNIRIVAFINDTVGTFANLAYDDASCGMGLIFGTGTNGCYIEKTSNFAASKLKSVYKEDYMIVNTEWGGLQFPELGLNRFDDMINDVSVNKDQQRYEKMISGIYMGWLARLAIRELIEKKVIFERYADAEVFSNSPDDTQFNDKKKYSSRHTEIVEDTSPELSRVDTILKSLGVNDSTLEERKILKAITEAVVKRAAYLSAAATVALYRKMVPYMKERTTAGIDGTVYEKSVPFKRFYLEAIRLLQPKENFTCQLSKDGSGLGAVIVAAAVACKH val_WT_idx002555 val +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=C(O)C(=O)Cc1ccccc1 MKIIAYAVRDDERPFFDTWMKENPDVEVKLVPELLTEDNVDLAKGFDGADVLQQKDYTAEVLNKLADEGVKNISLRNVGVDNLDVPTVKARGLNISNVPAYSPNAIAELSVTQLMQLLRQTPMFNKKLAKQDFRWAPDIAKELNTMTVGVIGTGRIGRAAIDIFKGFGAKVIGYDVYRNAELEKEGMYVDTLDELYAQADVITLHVPALKDNYHMLNADAFSKMKDGAYILNFARGTLIDSEDLIKALDSGKVAGAALVTYEYETKIFNKDLEGQTIDDKVFMNLFNRDNVLITPHTAFYTETAVHNMVHVSMNSNKQFIETGKADTQVKFD val_MD_idx002841 val +nadph CC(=O)C(C)(O)C(=O)O MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKEAIAEKRASWRKATENGFKVGTYEELIPQADLVINLTPDKQHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG val_WT_idx000928 val +5alpha-androstane-3alpha-ol-17-one CC(=O)[O-] MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHLVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV val_MD_idx001448 val +3-bromopyruvate [Ca+2] MRIRRQAGTGARASMARAIGVMTTALAVLVGAVGGVAGAEVSTAQDNPYERGPDPTEDSIEAIRGPFSVATERVSSFASGFGGGTIYYPRETDEGTFGAVAVAPGFTASQGSMSWYGERVASQGFIVFTIDTNTRLDQPGQRGRQLLAALDYLVERSDRKVRERLDPNRLAVMGHSMGGGGSLEATVMRPSLKASIPLTPWNLDKTWGQVQVPTFIIGAELDTIAPVSTHAKPFYESLPSSLPKAYMELDGATHFAPNIPNTTIAKYVISWLKRFVDEDTRYSQFLCPNPTDRAIEEYRSTCPY val_MD_idx001697 val +2-phospho-d-glycerate N[C@@H](Cc1ccccc1)C(=O)O MKTLSQAQSKTSSQQFSFTGNSSANVIIGNQKLTINDVARVARNGTLVSLTNNTDILQGIQASCDYINNAVESGQPIYGVTSGFGGMANVAISREQASELQTNLVWFLKTGAGNKLPLADVRAAMLLRANSHMRGASGIRLELIKRMEIFLNAGVTPYVYEFGSIGASGDLVPLSYITGSLIGLDPSFKVDFNGKEMDAPTALRQLNLSPLTLLPKEGLAMMNGTSVMTGIAANCVYDTQILTAIAMGVHALDIQALNGTNQSFHPFIHNSKPHPGQLWAADQMISLLANSQLVRDELDGKHDYRDHELIQDRYSLRCLPQYLGPIVDGISQIAKQIEIEINSVTDNPLIDVDNQASYHGGNFLGQYVGMGMDHLRYYIGLLAKHLDVQIALLASPEFSNGLPPSLLGNRERKVNMGLKGLQICGNSIMPLLTFYGNSIADRFPTHAEQFNQNINSQGYTSATLARRSVDIFQNYVAIALMFGVQAVDLRTYKKTGHYDARACLSPATERLYSAVRHVVGQKPTSDRPYIWNDNEQGLDEHIARISADIAAGGVIVQAVQDILPCLH val_MD_idx008423 val +d-psicose N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSNAEKALGVALIGTGFMGKCHAMAWRNVATAFGGLPPRLEVLADMPADKAHSLASSFGFARGTADWREAVNDPAVDVVSITTPNGLHREMAEAALAAGKHVWLEKPMALSVEDAQAMEAAARASDRRTIIGYNYTRSPAFRAAVDLIAEGAIGRPIHFRGMYDEDYMADPDLPWSWRLTRKDGGLGALGDLGCHLVSVMVSLMGPVARVYAQADTVITDRPHQGGTARVENEDQAQALIRFASGTSGEFSCSRVARGYRCRLAWEVQGTEGTLRFDQERMNELWLYQPGRPEIDGFRRILTGPAQPGFAAFCPGGGHNFGFNEQKVVEAEMLRQAIAGRGKAWPDFTDGLTIERVIHGMATSAQTGQPVNF val_WT_idx000720 val +nadph Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O MQEIIGASLVFLCNEKCEVLEDYGVVFDEKIVEIGDYQSLTLKYPHLKAQFFENSVLLPAFINAHTHFEFSNNKASFDYGSFSGWLGSVLNNGGAILENCQGAIQNAISTQLKSGVGSVGAISNHLIEVNLLKESPLNAVVFLEFLGSSYSLEKLKAFEAKFKELKDLEDKKLKAALAVHAPYSVQKDMALSVIQLAKDSQSLLSTHFLESLEELEWVENSKGWFENFYQHFLKESHFKSLYKGANDYIDMFKDTHTLFVHNQFASLEALKRIKSQVKNAFLITCPFSNRLLSGQALDLERTKEAGLSVSVATDGLSSNISLSLLDELRAFLLTHNMPLLELAKIALLGATRHGAKALALNNGEIEANKRADLSVFGFNEKFTKEQAILQFLLHAKEVECLFLGGKRVI val_WT_idx003841 val +all-trans-dehydroretinal CC[C@@H](O)CO AKPAAENLSLVVHGPGDLRLENYPIPEPGPNEVLLKMHSVGICGSDVHYWQGRIGDFVVKKPMVLGHEASGTVVKVGSLVRHLQPGDRVAIQPGAPRQTDEFCKIGRYNLSPTIFFCATPPDDGNLCRFYKHNANFCYKLPDNVTFEEGALIEPLSVGIHACRRAGVTLGNKVLVCGAGPIGLVNLLAAKAMGAAQVVVTDLSASRLSKAKEVGADFILEISNESPEEIAKKVEGLLGSKPEVTIECTGVETSIQAGIYATHSGGTLVLVGLGSEMTSVPLVHAATREVDIKGVFRYCNTWPMAISMLASKSVNVKPLVTHRFPLEKALEAFETSKKGLGLKVMIKCDPSDQNP val_WT_idx000302 val +3-dehydroshikimate CCCCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1 MLDMPIDPVYYQLAEYFDSLPKFDQFSSAREYREAINRIYEERNRQLSQHERVERVEDRTIKGRNGDIRVRVYQQKPDSPVLVYYHGGGFVICSIESHDALCRRIARLSNSTVVSVDYRLAPEHKFPAAVYDCYDATKWVAENAEELRIDPSKIFVGGDSAGGNLAAAVSIMARDSGEDFIKHQILIYPVVNFVAPTPSLLEFGEGLWILDQKIMSWFSEQYFSREEDKFNPLASVIFADLENLPPALIITAEYDPLRDEGEVFGQMLRRAGVEASIVRYRGVLHGFINYYPVLKAARDAINQIAALLVFD val_WT_idx010312 val +n(omega)-(l-arginino)succinate O=C[C@H](O)COP(=O)(O)O MARTFFVGGNFKLNGSKQSIKEIVERLNTASIPENVEVVICPPATYLDYSVSLVKKPQVTVGAQNAYLKASGAFTGENSVDQIKDVGAKWVILGHSERRSYFHEDDKFIADKTKFALGQGVGVILCIGETLEEKKAGKTLDVVERQLNAVLEEVKDWTNVVVAYEPVWAIGTGLAATPEDAQDIHASIRKFLASKLGDKAASELRILSGGSANGSNAVTFKDKADVDGFLVGGASLKPEFVDIINSRN val_MD_idx008729 val +vanillate C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O MECFRIVEDGVKDESENLTLDAIRDSLIQQEDNIIFSLIERAQYKMNTRTYDPNRFRIPGFDGSLVEFMLKETECLHAKASFFVRRYCSPDEHAFFPDDLPEPILPPLEYPKVLHQAAKAININTRIWKMYYSNLLPSFVSDGDDGNYGSTAACDVKCLQALSKRIHYGKFVAEAKFRESPHLFEPHIRAQDPQELMRLVTFESVEASVQKRVEHKARTYGQEIDANGTKPTPLYKVEPKLVARLYGDWVMPLTKDVQVEYLLRRLD val_WT_idx013726 val +nad+ CCCCCCCCCCCCCC(=O)O MGFSVFTPTRSLDGVSGFFQGAFLLSLFLVLFKAVQFYLRRQWLLKALEKFPSTPSHWLWGHDLKDREFQQVLTWVEKFPGACLQWLSGSKTRVLLYDPDYVKVVLGRSDPKASGIYQFLAPWIGYGLLLLNGKKWFQHRRMLTPAFHYGILKPYVKIMADSVNIMLDKWEKLDDQDHPLEIFHYVSLMTLDTVMKCAFSHQGSVQLDVNSRSYTKAVEDLNNLTFFRVRSAFYGNSIIYNMSSDGRLSRRACQIAHEHTDGVIKMRKAQLQNEEELQKARKKRHLDFLDILLFAKMEDGKSLSDEDLRAEVDTFMFEGHDTTASGISWVFYALATHPEHQERCREEVQSILGDGTSVTWDHLDQIPYTTMCIKEALRLYPPVPSVSRELSSPVTFPDGRSIPKGITTTILIYGLHHNPSYWPNPKVFDPSRFSPDSPRHSHAYLPFSGGARNCIGKQFAMNELKVAVALTLLRFELLPDPTRIPVPMARLVLKSKNGIHLRLKKLR val_WT_idx006907 val +cd2+ OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O MENGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYGEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMLEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGMSTVPEVIVARHCGLRVFGFSLITNKVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLPDKAS val_MD_idx005429 val +nadph N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O MAALRQPQVAELLAEARRAFREEFGAEPELAVSAPGRVNLIGEHTDYNQGLVLPMALELMTVLVGSPRKDGLVSLLTTSEGADEPQRLQFPLPTAQRSLEPGTPRWANYVKGVIQYYPAAPLPGFSAVVVSSVPLGGGLSSSASLEVATYTFLQQLCPDSGTIAARAQVCQQAEHSFAGMPCGIMDQFISLMGQKGHALLIDCRSLETSLVPLSDPKLAVLITNSNVRHSLASSEYPVRRRQCEEVARALGKESLREVQLEELEAARDLVSKEGFRRARHVVGEIRRTAQAAAALRRGDYRAFGRLMVESHRSLRDDYEVSCPELDQLVEAALAVPGVYGSRMTGGGFGGCTVTLLEASAAPHAMRHIQEHYGGTATFYLSQAADGAKVLCL val_WT_idx009778 val +l-tryptophan CCC(C)c1ccc(O)cc1 MSKTQEFRPLTLPPKLSLSDFNEFIQDIIRIVGSENVEVISSKDQIVDGSYMKPTHTHDPHHVMDQDYFLASAIVAPRNVADVQSIVGLANKFSFPLWPISIGRNSGYGGAAPRVSGSVVLDMGKNMNRVLEVNVEGAYCVVEPGVTYHDLHNYLEANNLRDKLWLDVPELGGGSVLGNAVERGVGYTPYGDHWMMHSGMEVVLANGELLRTGMGALPDPKRPETMGLKPEDQPWSKIAHLFPYGFGPYIDGLFSQSNMGIVTKIGIWLMPNPRGYQSYLITLPKDGDLKQAVDIIRPLRLGMALQNVPTIRHILLDAAVLGDKRSYSSRTEPLSDEELDKIAKQLNLGRWNFYGALYGPEPIRRVLWETIKDAFSAIPGVKFYFPEDTPENSVLRVRDKTMQGIPTYDELKWIDWLPNGAHLFFSPIAKVSGEDAMMQYAVTKKRCQEAGLDFIGTFTVGMREMHHIVCIVFNKKDLIQKRKVQWLMRTLIDDCAANGWGEYRTHLAFMDQIMETYNWNNSSFLRFNEVLKNAVDPNGIIAPGKSGVWPSQYSHVTWKL val_MD_idx003378 val +estradiol-17beta Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MKIYTKNGDKGQTRIIGKQILYKNDPRVAAYGEVDELNSWVGYTKSLINSHTQVLSNELEEIQQLLFDCGHDLATPADDERHSFKFKQEQPTVWLEEKIDNYTQVVPAVKKFILPGGTQLASALHVARTITRRAERQIVQLMREEQINQDVLIFINRLSDYFFAAARYANYLEQQPDMLYRNSKDVFR val_WT_idx002344 val +(s)-1-indanol O=C(O)CC(=O)C(=O)O MRGLSRRVQAMKPSATVAVNAKALELRRQGVDLVALTAGEPDFDTPEHVKEAARRALAQGKTKYAPPAGIPELREALAEKFRRENGLSVTPEETIVTVGGKQALFNLFQAILDPGDEVIVLSPYWVSYPEMVRFAGGVVVEVETLPEEGFVPDPERVRRAITPRTKALVVNSPNNPTGAVYPKEVLEALARLAVEHDFYLVSDEIYEHLLYEGEHFSPGRVAPEHTLTVNGAAKAFAMTGWRIGYACGPKEVIKAMASVSSQSTTSPDTIAQWATLEALTNQEASRAFVEMAREAYRRRRDLLLEGLTALGLKAVRPSGAFYVLMDTSPIAPDEVRAAERLLEAGVAVVPGTDFAAFGHVRLSYATSEENLRKALERFARVLGRA val_WT_idx009485 val +atp O=C1C=CC(=O)C=C1 MSLSTEQMLRDYPRSMQINGQIPKNAIHETYGNDGVDVFIAGSGPIGATYAKLCVEAGLRVVMVEIGAADSFYAVNAEEGTAVPYVPGYHKKNEIEFQKDIDRFVNVIKGALQQVSVPVRNQNVPTLDPGAWSAPPGSSAISNGKNPHQREFENLSAEAVTRGVGGMSTHWTCSTPRIHPPMESLPGIGRPKLSNDPAEDDKEWNELYSEAERLIGTSTKEFDESIRHTLVLRSLQDAYKDRQRIFRPLPLACHRLKNAPEYVEWHSAENLFHSIYNDDKQKKLFTLLTNHRCTRLALTGGYEKKIGAAEVRNLLATRNPSSQLDSYIMAKVYVLASGAIGNPQILYNSGFSGLQVTPRNDSLIPNLGRYITEQPMAFCQIVLRQEFVDSVRDDPYGLPWWKEAVAQHIAKNPTDALPIPFRDPEPQVTTPFTEEHPWHTQIHRDAFSYGAVGPEVDSRVIVDLRWFGATDPEANNLLVFQNDVQDGYSMPQPTFRYRPSTASNVRARKMMADMCEVASNLGGYLPTSPPQFMDPGLALHLAGTTRIGFDKATTVADNNSLVWDFANLYVAGNGTIRTGFGENPTLTSMCHAIKSARSIINTLKGGTDGKNTGEHRNL val_WT_idx006051 val +2-oxocaproate CCCC(=O)Oc1ccc([N+](=O)[O-])cc1 MNRRDAIKTLGAGAIAGALATRIPLSISQTPPQINYSNLVPKEFGWAPVNNIHIYYEIYGSGEPLIMIMGYLGNLESWGPIIINGLASQYEVIIFDNRGTGRSGTVGQDPLHDALTYTIPLYASDTIGLLNYLGYSNLNVLGWSMGGFVAQQIAIDYPSYVNKLVLLCTAPNIYLYPPKVSPQSIITGFTASDPTVTVETIIPYLVPSDWLQAHPDVAKYVLFTLEKYPISYTSVLKQTNALATFNSVGQLQNITAPTLVIGGDSDLLLPPQNSQYLAENIPNAQLYIFSPDAGHGLIYQYPTQFINLVTSFLG val_WT_idx010283 val +adpribose O=C([O-])C(=O)c1ccccc1 MASVHGTTYELLRRQGIDTVFGNPGANELPFLKDFPEDFRYILALQEACVVGIADGYAQASRKPAFINLHSAAGTGNAMGALSNAWNSHSPLIVTAGQQTRAMIGVEALLTNVDAANLPRPLVKWSYEPASAAEVPHAMSRAIHMASMAPQGPVYLSVPYDDWDKDADPQSHHLFDRHVSSSVRLNDQDLDILVKALNSASNPAIVLGPDVDAANANADCVMLAERLKAPVWVAPSAPRCPFPTRHPCFRGLMPAGIAAISQLLEGHDVVLVIGAPVFRYHQYDPGQYLKPGTRLISVTCDPLEAARAPMGDAIVADIGAMASALANLVEESSRQLPTAAPEPAKVDQDAGRLHPETVFDTLNDMAPENAIYLNESTSTTAQMWQRLNMRNPGSYYFCAAGGLGFALPAAIGVQLAEPERQVIAVIGDGSANYSISALWTAAQYNIPTIFVIMNNGTYGALRWFAGVLEAENVPGLDVPGIDFRALAKGYGVQALKADNLEQLKGSLQEALSAKGPVLIEVSTVSPVK val_MD_idx007944 val +n(omega)-(l-arginino)succinate O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MAPRRWHHNCRRMASFVRIGLYTLLFLMGYIVPLIIFYNRSGTETFEDTPRPGERFISDENFFHCIAERLSYKDQHPARIPYVLIPVTMDYQDIKQLFCNITVPMTYIMFINNGMFRPLRSLLDRLAVELRDYVDQNLFIIHHPENIGYASAVNEGLRHALNFSVAQVPWIFITNADVRFAPGLMDEFVSQAHIRTQGQLERIRRLDEEIVAEIKTLKNVPDPRFAFRSSRHPIVTASSLPYRIRTMPPEQMKKQFADAYGIFFTDHKEFMATFALSRLAIATLGFFDENFYPAYGEDHDYMWRMNALGYRKYFSERGKYVHFQNANLNVGGSAKNRGVFKDTAYFVQNVKFWRMNNELFRLQYRHAKWFPDDVTIYRGVRRRPLPFNGTIPVDMWVLDAERQRSIWQIGESMRCHRDYKPYSTKLLDFAVDPS val_WT_idx008758 val +coenzyme a CC(O)(CC(=O)C(=O)[O-])C(=O)[O-] MNTLIGKTGIVVRNIQRAELDSIDALGRLGVATVHEAQNRKGLLSSKMRPIQQGTSLAGSAVTVLVAPGDNWMFHVAVEQCRPGDVLVVSPSSPCTDGYFGDLLATSLQARGVRALIVDAGVRDTQTLRDMGFAVWARAINAQGTVKETLGSVNLPVICGGQLINPGDIVVADDDGVVVVRRDECESTLVAAAERAGLEEEKRLRLAAGELGLDIYKMRERLEAKGLRYVDNIEDLEG val_WT_idx004067 val +methyl methanethiolsulfonate CCCCCO MKAARLHEYNKPLRIEDVDYPRLEGRFDVIVRIAGAGVCHTDLHLVQGMWHELLQPKLPYTLGHENVGYIEEVAEGVEGLEKGDPVILHPAVTDGTCLACRAGEDMHCENLEFPGLNIDGGFAEFMRTSHRSVIKLPKDISREKLVEMAPLADAGITAYRAVKKAARTLYPGAYVAIVGVGGLGHIAVQLLKVMTPATVIALDVKEEKLKLAERLGADHVVDARRDPVKQVMELTRGRGVNVAMDFVGSQATVDYTPYLLGRMGRLIIVGYGGELRFPTIRVISSEVSFEGSLVGNYVELHELVTLALQGKVRVEVDIHKLDEINDVLERLEKGEVLGRAVLIP val_WT_idx004702 val +nadh C=C(C)CCOP(=O)(O)OP(=O)(O)O MNLEKINELTAQDMAGVNAAILEQLNSDVQLINQLGYYIVSGGGKRIRPMIAVLAARAVGYEGNAHVTIAALIEFIHTATLLHDDVVDESDMRRGKATANAAFGNAASVLVGDFIYTRAFQMMTSLGSLKVLEVMSEAVNVIAEGEVLQLMNVNDPDITEENYMRVIYSKTARLFEAAAQCSGILAGCTPEEEKGLQDYGRYLGTAFQLIDDLLAYNADGEQLGKNVGDDLNEGKPTLPLLHAMHHGTPEQAQMIRTAIEQGNGRHLLEPVLEAMNACGSLEWTRQRAEEEADKAIAALQVLPDTPWREALIGLAHIAVQRDR val_MD_idx001273 val +acetyl phosphate CC(O)=N[C@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O MATESPATRRVQVAEHPRLLKLKEMFNSKFGSIPKFYVRAPGRVNIIGEHIDYCGYSVLPMAVEQDVLIAVEPVKTYALQLANTNPLYPDFSTSANNIQIDKTKPLWHNYFLCGLKGIQEHFGLSNLTGMNCLVDGNIPPSSGLSSSSALVCCAGLVTLTVLGRNLSKVELAEICAKSERYIGTEGGGMDQSISFLAEEGTAKLIEFSPLRATDVKLPSGAVFVIANSCVEMNKAATSHFNIRVMECRLAAKLLAKYKSLQWDKVLRLEEVQAKLGISLEEMLLVTEDALHPEPYNPEEICRCLGISLEELRTQILSPNTQDVLIFKLYQRAKHVYSEAARVLQFKKICEEAPENMVQLLGELMNQSHMSCRDMYECSCPELDQLVDICRKFGAQGSRLTGAGWGGCTVSMVPADKLPSFLANVHKAYYQRSDGSLAPEKQSLRATKPGGGALVLLEA val_MD_idx005965 val +12-hydroxydodecanoic acid O=Cc1ccccc1Cl MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF val_WT_idx000505 val +d-glyceraldehyde 3-phosphate CCC(O)CC(=O)C(=O)[O-] MKLEGKKVTVHDMTLRDGMHPKRHQMTLEQMKSIACGLDAAGIPLIEVTHGDGLGGSSVNYGFPAHSDEEYLGAVIPLMKQAKVSALLLPGIGTVEHLKMAKDLGVNTIRVATHCTEADVSEQHITQSRKLGLDTVGFLMMAHMASPEKLVSQALLMQGYGANCIYVTDSAGYMLPDDVKARLSAVRAALKPETELGFHGHHNLAMGVANSIAAIEAGATRIDAAAAGLGAGAGNTPMEVFIAVCARMGIETGVDVFKIQDVAEDLVVPIMDHVIRIDRDSLTLGYAGVYSSFLLFAKRASAKYGVPARDILVELGRRGMVGGQEDMIEDTAMTMARERGLTLTAA val_WT_idx004077 val +nadph C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 MNSKQQTVRLSDGHFIPVLGFGTYAPREVPKSKALEATKIAIDAGFRHIDSAAVYQNEKEVGLAIRSKIADGTVKREDIFYTSKVWCTFNHPERVQVCLEQSLKQLQLEYVDLYLIHFPMALKPEEDLKAKDENEKLLFDVVDICDTWKAMEKCKDAGLAKSIGVSNFNRRQLEKILNKPGLKHRPVCNQVECHPYLNQRKLLDFCKSKDIVLVAYSALGSHRETRCVDKSLPVLLADPVLCAIAKKYNWTPALIALRYQLERGVVVLAKSFTEKRIKENMQVFEFQLTSEDMKVLDGLNKNIRYMSGSRFQGHPDFPFLDEY val_WT_idx000889 val +o2 O=C(O)[C@H](O)COP(=O)(O)O MAKVSLEKDKIKFLLVEGVHQKALESLRAAGYTNIEFHKGALDDEQLKESIRDAHFIGLRSRTHLTEDVINAAEKLVAIGCFCIGTNQVDLDAAAKRGIPVFNAPFSNTRSVAELVIGELLLLLRGVPEANAKAHRGVWNKLAAGSFEARGKKLGIIGYGHIGTQLGILAESLGMYVYFYDIENKLPLGNATQVQHLSDLLNMSDVVSLHVPENPSTKNMMGAKEISLMKPGSLLINASRGTVVDIPALCDALASKHLAGAAIDVFPTEPATNSDPFTSPLCEFDNVLLTPHIGGSTQEAQENIGLEVAGKLIKYSDNGSTLSAVNFPEVSLPLHGGRRLMHIHENRAGVLTALNKIFAEQGVNIAAQYLQTSAQMGYVVIDIEADEDVAEKALQAMKAIPGTIRARLLY val_MD_idx003268 val +acetyl phosphate N=c1nc(O)c2c([nH]1)N1[C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@](O)([C@H]3O)[C@H]1N2 MSQLTHINAAGEAHMVDVSAKAETVREARAEAFVTMRSETLAMIIDGRHHKGDVFATARIAGIQAAKRTWDLIPLCHPLMLSKVEVNLQAEPEHNRVRIETLCRLTGKTGVEMEALTAASVAALTIYDMCKAVQKDMVIGPVRLLAKSGGKSGDFKVEADD val_WT_idx013351 val +glucosylglycerate CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MTKVETRLEILDVTLRDGEQTRGVSFSTSEKLNIAKFLLQKLNVDRVEIASARVSKGELETVQKIMEWAATEQLTERIEILGFVDGNKTVDWIKDSGAKVLNLLTKGSLHHLEKQLGKTPKEFFTDVSFVIEYAIKSGLKINVLLEDWSNGFRNSPDYVKSLVEHLSKEHIERIFLPDTLGVLSPEETFQGVDSLIQKYPDIHFEFHGHNDYDLSVANSLQAIRAGVKGLHASINGLGERAGNTPLEALVTTIHDKSNSKTNINEIAITEASRLVEVFSGKRISANRPIVGEDVFTQTAGVHADGDKKGNLYANPILPERFGRKRSYALGKLAGKASISENVKQLGMVLSEVVLQKVLERVIELGDQNKLVTPEDLPFIIADVSGRTGEKVLTIKSCNIHSGIGIRPHAQIELEYQGKIHKEISEGDGGYDAFMNALTKITNRLGISIPKLIDYEVRIPPGGKTDALVETRITWNKSLDLEEDQTFKTMGVHPDQTVAAVHATEKMLNQILQPWQI val_MD_idx005213 val +2-hydroxypentanoate CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O MTISSAHPETEPKWWKEATIYQIYPASFKDSNNDGWGDMKGIASKLEYIKELGADAIWISPFYDSPQDDMGYDIANYEKVWPTYGTNEDCFALIEKTHKLGMKFITDLVINHCSSEHEWFKESRSSKTNPKRDWFFWRPPKGYDAEGKPIPPNNWRSYFGGSAWTFDEKTQEFYLRLFCSTQPDLNWENEDCRKAIYESAVGYWLDHGVDGFRIDVGSLYSKVAGLPDAPVIDENSKWQPSDPFTMNGPRIHEFHQEMNKFIRNRVKDGREIMTVGEMQHATDETKRLYTSASRHELSELFNFSHTDVGTSPKFRQNLIPYELKDWKVALAELFRYVNGTDCWSTIYLENHDQPRSITRFGDDSPKNRVISGKLLSVLLVSLSGTLYVYQGQELGEINFKNWPIEKYEDVEVRNNYDAIKEEHGENSKEMKRFLEAIALISRDHARTPMQWSREEPNAGFSGPNAKPWFYLNESFREGINAEDESKDPNSVLNFWKEALRFRKAHKDITVYGYDFEFIDLDNKKLFSFTKKYDNKTLFAALNFSSDSIDFTIPNNSSSFKLEFGNYPRSEVDASSRTLKPWEGRIYISE val_WT_idx010983 val +7,8-diaminononanoate CCC(N)C(=O)O MMFLRNHNSVGGAIRTAVVLQDLQFIVSNKSSALTGAVSSVHRQQIRTMSSTSNETMHNKFDLPKRYQGSTKSVWVEYIQLAAQYKPLNLGQGFPDYHAPKYALDALAAAANSPDPLANQYTRGFGHPRLVQALSKLYSQLVDRTINPMTEVLVTVGAYEALYATIQGHVDEGDEVIIIEPFFDCYEPMVKAAGGIPRFIPLKPNKTGGTISSADWVLDNNELEALFNEKTKMIIINTPHNPLGKVMDRAELEVVANLCKKWNVLCVSDEVYEHMVFEPFEHIRICTLPGMWERTITIGSAGKTFSLTGWKIGWAYGPEALLKNLQMVHQNCVYTCATPIQEAIAVGFETELKRLKSPECYFNSISGELMAKRDYMASFLAEVGMNPTVPQGGYFMVADWSSLDSKVDLTQETDARKDYRFTKWMTKSVGLQGIPPSAFYSEPNKHLGEDFVRYCFFKKDENLQKAAEILRKWKGSS val_WT_idx009432 val +nadph Oc1ccc(Cl)cc1O MNRQQIDALVKQMNVDTAKGPVDERIQQVVVRLLGDLFQAIEDLDIQPSEVWKGLEYLTDAGQANELGLLAGGLGLEHYLDLRADEADAKAGITGGTPRTIEGPLYVAGAPESVGFARMDDGSESDKVDTLIIEGTVTDTEGNIIEGAKVEVWHANSLGNYSFFDKSQSDFNLRRTILTDVNGKYVALTTMPVGYGCPPEGTTQALLNKLGRHGNRPSHVHYFVSAPGYRKLTTQFNIEGDEYLWDDFAFATRDGLVATATDVTDEAEIARRELDKPFKHITFNVELVKEAEAAPSSEVERRRASA val_MD_idx003540 val +sucrose 6f-phosphate O=C([O-])/C=C/c1ccccc1 MIEVQSAPPMARSTENENNQHDAEEGAVLNEGGMDFLYRSKLPDIDIPYHLPLHSYCFEKLDELREKPCLIQGSNGKIYSYGEVELISRKVASGLAKLGFKKGDVVMLLLPNCPEFVFVFLGASMAGAIATTANPFYTPSDIAKQRGASGARLIVTHAACVKKLRDLMENHGVQVITIDNPPKGCEHISLLLDGDENEYCPADCIVQPDDTVALPYSSGTTGLPKGVMLTHKGLVSSVAQLVDGENPNLYLHSEDVVLCVLPLFHIYSLNSVLLCSLRAGSAILLMHKFEIGSLLDLVQRFKVTVAPVVPPIVLAFAKNALVESYDLSSIRVVLSGAAPLGKELEDALRLRLPKATFGQGYGMTEAGPVLSMCLAFAKEPFPMKSGSCGTVVRNAQMKIIDPDTGTCLPYNQPGEICIRGPQIMKGYLNDAESTARTIDEDGWLHTGDIGYIDDDEEVFIVDRVKEIIKYKGFQVPPAELEAILITHPSIADAAVVPQKDEVAGEVPVAFVVRSNGFDLTEDEIKQFVAKQVVFYKKLHKVYFIHAIPKSPSGKILRKDLRAKLSAPTSTVEIKA val_WT_idx013865 val +l-valine O=C(O)C(=O)CCc1ccccc1 MDKLRVAVVGYGNVGRYALEAVQAAPDMELVGVVRRKVLAATPPELTGVRVVTDISQLEGVQGALLCVPTRSVPEYAEAMLRRGIHTVDSYDIHGDLADLRRRLDPVAREHGAAAVISAGLDPGTDSIIRALLEFMAPKGITYTNFGPGMSMGHSVAVKAIPGVRDALSMTIPAGMGVHKRAVYVELEPGADFAEVERAIKTDPYFVRDETRVTQVESVSALMDVGIGVVMERKGVSGATHNQLFRFEMRINNPALTAQVMVAALRAAARQKPGCYTMIEIPVIDYLPGDREAWIRKLV val_MD_idx004330 val +nadp+ N=C(N)NCCC[C@H](N)C(=O)O MSSKPKPIEIIGAPFSKGQPRGGVEKGPAALRKAGLVEKLKETEYNVRDHGDLAFVDVPNDSPFQIVKNPRSVGKANEQLAAVVAETQKNGTISVVLGGDHSMAIGSISGHARVHPDLCVIWVDAHTDINTPLTTSSGNLHGQPVAFLLKELKGKFPDVPGFSWVTPCISAKDIVYIGLRDVDPGEHYIIKTLGIKYFSMTEVDKLGIGKVMEETFSYLLGRKKRPIHLSFDVDALDPVFTPATGTPVVGGLSYREGLYITEEIYKTGLLSGLDIMEVNPTLGKTPEEVTRTVNTAVALTLSCFGTKREGNHKPETDYLKPPK val_MD_idx001929 val +dump OC[C@@H](O)C(O)[C@@H](O)CO MYMEKLRLDGRVAVVTGGAQNIGLACVTALAEAGARVIIADLDETLAAQSAEDLRKQDLNVDSIRMDVTSTESVQSAIKTLHEKEGHLDILVACAGICISEVKAEDMTDGQWLKQVDINLNGMFRCCQAVGRIMIEQKKGAIVAIGSMSGQIVNRPQQQAAYNASKAGVHQYIRSLAAEWAPHGIRANAVAPTYIETTLTRFGMEKPELYDAWIAGTPMGRVGQPDEVASVVQFLASDAASLMTGAIVNVDAGFTVW val_WT_idx004856 val +succinate semialdehyde CC(=O)C(=O)[O-] MSYTVGTYLAERLVQIGLKHHFAVAGDYNLVLLDNLLLNKNMEQVYCCNELNCGFSAEGYARAKGAAAAVVTYSVGALSAFDAIGGAYAENLPVILISGAPNNNDHAAGHVLHHALGKTDYHYQLEMAKNITAAAEAIYTPEEAPAKIDHVIKTALREKKPVYLEIACNIASMPCAAPGPASALFNDEASDEASLNAAVEETLKFIANRDKVAVLVGSKLRAAGAEEAAVKFADALGGAVATMAAAKSFFPEENPHYIGTSWGEVSYPGVEKTMKEADAVIALAPVFNDYSTTGWTDIPDPKKLVLAEPRSVVVNGIRFPSVHLKDYLTRLAQKVSKKTGALDFFKSLNAGELKKAAPADPSAPLVNAEIARQVEALLTPNTTVIAETGDSWFNAQRMKLPNGARVEYEMQWGHIGWSVPAAFGYAVGAPERRNILMVGDGSFQLTAQEVAQMVRLKLPVIIFLINNYGYTIEVMIHDGPYNNIKNWDYAGLMEVFNGNGGYDSGAGKGLKAKTGGELAEAIKVALANTDGPTLIECFIGREDCTEELVKWGKRVAAANSRKPVNKLL val_WT_idx003938 val +kcl CCC(O)CC MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPWQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNNSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP val_WT_idx004730 val +ethanol O=C[C@H](O)[C@](O)(F)[C@H](O)[C@H](O)CO AHNIVLYTGAKMPILGLGTWKSPPGKVTEAVKVAIDLGYRHIDCAHVYQNENEVGLALQAKLQEKVVKREDLFIVSKLWCTYHDKDLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKDFFPLDEDGNVIPSEKDFVDTWTAMEELVDEGLVKAIGVSNFNHLQVEKILNKPGLKYKPAVNQIECHPYLTQEKLIQYCNSKGIVVTAYSPLGSPDRPWAKPEDPSILEDPRIKAIADKYNKTTAQVLIRFPIQRNLIVIPKSVTPERIAENFQVFDFELDKEDMNTLLSYNRDWRACALVSCASHRDYPFHEEF val_WT_idx000482 val +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSIPETQKGVIFYESHGKLEYKDIPVPKPKANELLINVKYSGVCHTDLHAWHGDWPLPVKLPLVGGHEGAGVVVGMGENVKGWKIGDYAGIKWLNGSCMACEYCELGNESNCPHADLSGYTHDGSFQQYATADAVQAAHIPQGTDLAQVAPILCAGITVYKALKSANLMAGHWVAISGAAGGLGSLAVQYAKAMGYRVLGIDGGEGKEELFRSIGGEVFIDFTKEKDIVGAVLKATDGGAHGVINVSVSEAAIEASTRYVRANGTTVLVGMPAGAKCCSDVFNQVVKSISIVGSYVGNRADTREALDFFARGLVKSPIKVVGLSTLPEIYEKMEKGQIVGRYVVDTSK val_WT_idx000162 val +udp-glucose N[C@@H](Cc1ccc(F)cc1)C(=O)O MSIVNESGSQPVVSRDETLSQIERTSFHISSGKDISLEEIARAARDHQPVTLHDEVVNRVTRSRSILESMVSDERVIYGVNTSMGGFVNYIVPIAKASELQNNLINAVATNVGKYFDDTTVRATMLARIVSLSRGNSAISIVNFKKLIEIYNQGIVPCIPEKGSLGTSGDLGPLAAIALVCTGQWKARYQGEQMSGAMALEKAGISPMELSFKEGLALINGTSAMVGLGVLLYDEVKRLFDTYLTVTSLSIEGLHGKTKPFEPAVHRMKPHQGQLEVATTIWETLADSSLAVNEHEVEKLIAEEMDGLVKASNHQIEDAYSIRCTPQILGPVADTLKNIKQTLTNELNSSNDNPLIDQTTEEVFHNGHFHGQYVSMAMDHLNIALVTMMNLANRRIDRFMDKSNSNGLPPFLCAENAGLRLGLMGGQFMTASITAESRASCMPMSIQSLSTTGDFQDIVSFGLVAARRVREQLKNLKYVFSFELLCACQAVDIRGTAGLSKRTRALYDKTRTLVPYLEEDKTISDYIESIAQTVLTKNSDI val_WT_idx013690 val +methanol [Cu+2] MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGLTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVFHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTTNEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDPHK val_MD_idx000458 val +cmp-n-acetylneuraminate N=C(O)NOC[C@@H](N)C(=O)O MGILALVTDAVSLPIDYDMPPLLEACRTVGITAEVCDWEDGTVDWSRFEAVVFRSPWTWAERQAEFLAFCERVSHVTRLITPMPLVRWALDKRYLADLAAHGVPVIPTTVVAPGSDALAAVRDFLAARPEAREFVVKPTDGCYSKDVQRYQRSLAEPASRHVARLLANGSHVILQPYVESVDRHGETDLTFFDGVYSHAIHKGAMLMPDGTVHVPTLDFRQARDADEDQRAVAAAALAASVAHLGLDLPLVCGRVDLVRGADGSPMVLEMELCEPSLNLTFSEDGALRFAQALAERLKP val_WT_idx014118 val +d-lysine CCCCCCCC/C=C\C/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MALAAARRVLLQAGSRLGRRGAVDGARRFSNKRVLVEKEGEAGIAVMKFKNPPVNSLSLEFLTEFVISLEKLENDKSIRGVILTSERPGIFSAGLDLMEMYGRNPAHYAEYWKAVQELWLRLYLSNLTLISAINGASPAGGCLMALTCDYRIMADNSKYTIGLNESLLGIVAPFWLKDNYVNTIGHRAAERALQLGTLFPPAEALKVGLVDEVVPEDQVHSKARSVMAKWFTIPDHSRQLTKSMMRKATADNLIKQREADIQNFTSFISRDSIQKSLHVYLEKLKQKKG val_WT_idx004442 val +fmn O=C=O MAVSARPARAPRGSDKVKKDKAAQTSGPRQGSRMGKLLGFEWTDVSSWERLVTLLNRPTDPAGLAVFRFLFGLMMVLDIPQERGLSSLDRRYLDGLEVCRFPLLDALQPLPLDWMYLIYTIMFLGALGMMLGLCYRISCVLFLLPYWYVFLLDKTSWNNHSYLYGLLAFQLTFVDAHHYWSVDGLLRARKRNAHVPLWNYAVLRGQIFIVYFIAGIKKLDADWVEGYSMEYLSRHWLFSPFKLVLSEEMTSLLVVHWCGLLLDLSAGFLLFFDASRPIGFVFVSYFHCMNSQLFSIGMFPYVMLASSPLFCSPEWPRKLVAHCPKKLQELLPLRTAPQPSTSCMYKRSRARGSQKPGLRHKLSTAFTLLYLLEQLFLPYSHFLTQGYNNWTNGLYGYSWDMMVHSRSHQHVKITYRDGRTGELGYLNPGVFTQSRRWKDHADMLKQYATCLSRLLPKYNVTEPQIYFDIWVSINDRFQQRIFDPRVDIVQAAWSPFQRTPWLQPLLMDLSPWRTKLQEIKSSLDNHTEVVFIADFPGLHLENFVSEDLGNTSIQLLQGEVTVELVAEQKNQTLQEGEKMQLPAGEYHKVYTVSSSPSCYMYIYVNTTEVALEQDLAYLQELKEKVENGSETGPLPPELQPLLEGEVKGGPEPTPLVQTFLRRQQRLQEIERRRNAPFHERLVRFLLRKLFIFRRSFLMTCISLRNLAFGRPSLEQLAQEVTYANLRPFEPAGEPSPVNTDSSNPNPPEPDSHPVHSEF val_WT_idx012768 val +l-tryptophan CCCCCCCCCCCCCCCC MTKKIHINAFEMNCVGHIAHGLWRHPENQRHRYTDLNYWTELAQLLEKGKFDALFLADVVGIYDVYRQSRDTAVREAVQIPVNDPLMLISAMAYVTKHLAFEVTFSTTYEHPYGHARRMSTLDHLTKGRIAWNVVTSHLPSADKNFGIKKILEHDERYDLADEYLEVCYKLWEGSWEDNAVIRDIENNIYTDPSKVHEINHSGKYFEVPGPHLCEPSPQRTPVIYQAGMSERGREFAAKHAECVFLGGKDVETLKFFVDDIRKRAKKYGRNPDHIKMFAGICVIVGKTHDEAMEKLNSFQKYWSLEGHLAHYGGGTGYDLSKYSSNDYIGSISVGEIINNMSKLDGKWFKLSVGTPKKVADEMQYLVEEAGIDGFNLVQYVSPGTFVDFIELVVPELQKRGLYRVDYEEGTYREKLFGKGNYRLPDDHIAARYRNISSNV val_MD_idx003746 val +nadph CCCCC/C=C\C/C=C\CCCCCCCC(=O)O MGVYRVCVSTGASIYAGSKNKVELWLVGQHGEVELGSCLRPTRNKEEEFKVNVSKYLGSLLFVRLRKKHFLKEDAWFCNWISVQALGAAEDKYWFPCARWVVGDGVQSLPVGTGCTTVGDPQGLFQKHREQELEERRKLYQWGSWKEGLILNVAGSKLTDLPVDERFLEDKKIDFEASLAWGLAELALKNSLNILAPWKTLDDFNRIFWCGRSKLARRVRDSWQEDSLFGYQFLNGANPMLLRRSVQLPARLVFPPGMEELQAQLEKELKAGTLFEADFALLDNIKANVILYCQQYLAAPLVMLKLQPDGKLMPMVIQLHLPKIGSSPPPLFLPTDPPMVWLLAKCWVRSSDFQVHELNSHLLRGHLMAEVFTVATMRCLPSIHPVFKLIVPHLRYTLEINVRARNGLVSDFGIFDQIMSTGGGGHVQLLQQAGAFLTYRSFCPPDDLADRGLLGVESSFYAQDALRLWEIISRYVQGIMGLYYKTDEAVRDDLELQSWCREITEIGLQGAQKQGFPTSLQSVAQACHFVTMCIFTCTGQHSSIHLGQLDWFTWVPNAPCTMRLPPPTTKDATLETVMATLPNLHQSSLQMSIVWQLGRDQPIMVPLGQHQEEYFSGPEPRAVLEKFREELAIMDKEIEVRNEKLDIPYEYLRPSIVENSVAI val_MD_idx003560 val +4-aminobutanal C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(O)=Nc4cccc(C(=O)O)c4)C3)[C@H](C)[C@H]12 MRNRGFGRRELLVAMAMLVSVTGCARHASGARPASTTLPAGADLADRFAELERRYDARLGVYVPATGTTAAIEYRADERFAFCSTFKAPLVAAVLHQNPLTHLDKLITYTSDDIRSISPVAQQHVQTGMTIGQLCDAAIRYSDGTAANLLLADLGGPGGGTAAFTGYLRSLGDTVSRLDAEEPELNRDPPGDERDTTTPHAIALVLQQLVLGNALPPDKRALLTDWMARNTTGAKRIRAGFPADWKVIDKTGTGDYGRANDIAVVWSPTGVPYVVAVMSDRAGGGYDAEPREALLAEAATCVAGVLA val_WT_idx012071 val +penicillin g COc1cc(C=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)O)ccc1O MPVDASSLSGQGQTCVTGAGGFIASWMVKLLLDKGYTVRGTARNPADPNNSHLRELEGAQERLTLCKADLLDYESLKEAIQGCDGVFHTASPVTDDPEEMVEPAVNGTKNVIIAAAEAKVRRVVFTSSIGAVYMDPNKGPDVVIDESCWSDLEFCKNTKNWYCYGKAVAEQAAWDMAKEKGVDLVVVNPVLVLGPLFQPTVNASIVHILKYLTGSAKTYANSVQAYVHVRDVALAHILVFETPSASGRYLCSESVLHRGEVVEILAKFFPEYPIPTKCSDEKNPRKQPYKFSNQKLRDLGFEFTPVKQCLYETVKSLQERGHLPIPKQAAEESVKIQ val_WT_idx007200 val +cephalothin N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MGSRFVPLNTIALELVPPNIERGASYAVEEAHKVLAIAAETGIEGRIRHVMIPGMIDEDDDRPIEMKPKMDVLEYWNIIRPELPGLRGLCTQVTSFLGEEALRERLTALSGAGFDGISFVGVPRTMKDGEGEGVAPTDALSIYADLVPNRGAILIPTREGEQGRFNFKCDQGATYGMTQLLYSDAIVGFLTEFAKTTEHRPEILLSFGFVPKMEAKVGLINWLIQDPGNPAVAAEQEFVSHLAEQDPAEKRRLMVDLYKRVIDGVGQLGFPLSVHYEVAYGVSRPAFETLAEMLEYWSPDQG val_WT_idx007786 val +3-(4-hydroxyphenyl)lactate N=C(N)NCCC[C@@H](N)C(=O)O MRVVVIGAGVIGLSTALCIHERYHSVLQPLDVKVYADRFTPFTTTDVAAGLWQPYTSEPSNPQEANWNQQTFNYLLSHIGSPNAANMGLTPVSGYNLFREAVPDPYWKDMVLGFRKLTPRELDMFPDYRYGWFNTSLILEGRKYLQWLTERLTERGVKFFLRKVESFEEVARGGADVIINCTGVWAGVLQPDPLLQPGRGQIIKVDAPWLKNFIITHDLERGIYNSPYIIPGLQAVTLGGTFQVGNWNEINNIQDHNTIWEGCCRLEPTLKDAKIVGEYTGFRPVRPQVRLEREQLRFGSSNTEVIHNYGHGGYGLTIHWGCALEVAKLFGKVLEERNLLTMPPSHL val_WT_idx001834 val +l-dihydroorotate COc1ccc(-c2coc3cc(O)ccc3c2=O)c(O)c1 MATENKILILGPTGAIGRHIVWASIKAGNPTYALVRKTPGNVNKPKLITAANPETKEELIDNYQSLGVILLEGDINDHETLVKAIKQVDIVICAAGRLLIEDQVKIIKAIKEAGNVKKFFPSEFGLDVDRHEAVEPVRQVFEEKASIRRVIEAEGVPYTYLCCHAFTGYFLRNLAQLDTTDPPRDKVVILGDGNVKGAYVTEADVGTFTIRAANDPNTLNKAVHIRLPENYLTQNEVIALWEKKIGKTLEKTYVSEEQVLKDIQESSFPHNALLALYHSQQIKGDAVYEIDPAKDIEASEAYPDVTYTTADEYLNQFV val_MD_idx004215 val +nadh O=O MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTFGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL val_MD_idx004594 val +paraoxon COC(=O)/C=C(\C)CC/C=C(\C)CCC=C(C)C MVIALIVIIIFLVCLDVIKPRGYPPGPVWLPVVGSYLWFRREKSRVGYYHLVWSSLSSRYGPVTGMRLGTDYIVVACGYDAIRDILLRDEFDGRPDGYFFRLRTFGKRMGVVFTDGPVWQEQRRFCMQHLRKLGLGSRSMEAHIEEEARDLVASLHRRSNGGLTAIPMHDVFDICVLNSLWAMLAGHRFDLDDQRLVDLLDIVHKCFRMIDPSGGLLNQMPPLRFIAPRHSGYTNLMTHLNRIWNFLRETIDDHRKSFNADNMRDLIDLFLREMETSKCQNNSSFEDLQLVSLCLDLFMAGSETTSNTLGFAVLYMLLYPQVQRRVQDELDRCVGTDRQPTLQDRRSLRYLEAVLMEIQRHATIAPSGIPHKALKNTVLMGHTIPKGTTVLVSMWSLHRDVQHWGDPEVFRPERFISGNGNIKQDDWFMPFGIGKRRCIGETLAKASLFLFFSTLLHNFSILPSSESPLPSLEGYDGVTLSPKPFSAKLIPRK val_WT_idx006833 val +shikimate CC(=O)Oc1ccc([N+](=O)[O-])cc1 AAAATQAVPAPNQQPEVFYNQIFINNEWHDAVSKKTFPTVNPSTGEVICQVAAGDKEDVDRAVKAARAAFQLGSPWRRMDASDRGRLLNRLADLIERDRTYLAALETLDNGKPYVISYLVDLDMVLKCLRYYAGWADKYHGKTIPIDGDFFSYTRHEPVGVCGQIIPWNFPLLMQAAKLGPALATGNVVVMKVAEQTPLTALYVANLTKEAGFPPGVVNVVPGFGPTAGAAIASHEDVDKVAFTGSTEVGHLIQVAAGRSNLKKVTLELGGKSPNIIVSDADMDWAVEQAHFALFFNQGQCCGAGSRTFVQEDVYAEFVERSVARAKSRVVGNPFDSQTEQGPQVDETQFNKVLGYIKSGKEEGAKLLCGGGAAADRGYFIQPTVFGDVQDGMTIAKEEIFGPVMQILKFKTIEEVVGRANNSKYGLAAAVFTKDLDKANYLSQALQAGTVWINCYDVFGAQSPFGGYKMSGNGRELGEYGLQAYTEVKTVTIKVPQKNS val_WT_idx001560 val +mg2+ Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MLKIFNTLTRQKEEFKPIHAGEVGMYVCGITVYDLCHIGHGRTFVAFDVVARYLRFLGYKLKYVRNITDIDDKIIKRANENGESFVALVDRMIAEMHKDFDALNILRPDMEPRATHHIAEIIELTEQLIAKGHAYVADNGDVMFDVPTDPTYGVLSRQDLDQLQAGARVDVVDDKRNPMDFVLWKMSKEGEPSWPSPWGAGRPGWHIECSAMNCKQLGNHFDISGGGSDLMFPHSENEIAQSTCAHDGQYVNYWMHSGMVMVDREKMSKSLGNFFTVRDVLKYYDAETVRYFLMSGHYRSQLNYSEENLKQARAALERLYTALRGTDKTVAPAGGEAFEARFIEAMDDDFNTPEAYSVLFDMAREVNRLKAEDMAAANAMASHLRKLSAVLGLLEQEPEAFLQSGAQADDSEVAEIEALIQQRLDARKAKDWAAADAARDRLNEMGIVLEDGPQGTTWRRK val_MD_idx002412 val +betaine aldehyde NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1N=CO MKVLISSSVKEGIECLAKRLAEMGYEILATEGTADYLQEKGVNALKLSEITGIAESKSIKTLHPKIYEMIFSGEIKAVVVIPYNLRENPCRENIDIGGISLLRAAAKAGVPAAYDLKSFQKLVEVLEGKKRYNAAEVFRFTSEYDRTIAEWLENEAP val_WT_idx012205 val +ethanol c1ccc2[nH]ccc2c1 MLASGMLLVALLVCLTVMVLMSVWQQRKSKGKLPPGPTPLPFIGNYLQLNTEQMYNSLMKISERYGPVFTIHLGPRRVVVLCGHDAVREALVDQAEEFSGRGEQATFDWVFKGYGVVFSNGERAKQLRRFSIATLRDFGVGKRGIEERIQEEAGFLIDALRGTGGANIDPTFFLSRTVSNVISSIVFGDRFDYKDKEFLSLLRMMLGIFQFTSTSTGQLYEMFSSVMKHLPGPQQQAFQCLQGLEDFIAKKVEHNQRTLDPNSPRDFIDSFLIRMQEEEKNPNTEFYLKNLVMTTLQLFVGGTETVSTTLRYGFLLLMKHPEVEAKVHEEIDRVIGKNRQPKFEDRAKMPYMEAVIHEIQRFGDVVPMSLARRVKKDTKFRDFFLPKGTEVYPMLGSVLRDPSFFSNPQDFNPQHFLNEKGQFKKSDAFVPFSIGKRNCFGEGLARMELFLFFTTVMQNFRLKSSQSPKDIDVSPKHVGFATIPRNYTMSFLPR val_MD_idx000542 val +ethanol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MLRIAKEALTFDDVLLVPAHSTVLPNTADLSTQLTKTIRLNIPMLSAAMDTVTEARLAIALAQEGGIGFIHKNMSIERQAEEVRRVKKHESGVVTDPQTVLPTTTLREVKELTERNGFAGYPVVTEENELVGIITGRAVRFVTDLNQPVSVYMTPKERLVTVREGEAREVVLAKMHEKRVEKALVVDDEFHLIGMITVKDFQKAERKPNACKDEQGRLRVGAAVGAGAGNEERVDALVAAGVDVLLIDSSHGHSEGVLQRIRETRAKYPDLQIIGGNVATAAGARALAEAGCSAVKVGIGPGSICTTRIVTGVGVPQITAVADAVEALEGTGIPVIADGGIRFSGDIAKAIAAGASAVMVGSMLAGTEESPGEIELYQGRSYKSYRGMGSLGAMSKGSSDRYFQSDNAADKLVPEGIEGRVAYKGRLKEIIHQQMGGLRSCMGLTGCGTIDELRTKAEFVRISGAGIQESHVHDVTITKESPNYRLGS val_MD_idx000080 val +d-glucose 6-phosphate Nc1ccc(S(=O)(=O)c2ccc(N)cc2)cc1 MCSLKWDYDLRCGEYTLNLNEKTLIMGILNVTPDSFSDGGSYNEVDAAVRHAKEMRDEGAHIIDIGGESTRPGFAKVSVEEEIKRVVPMIQAVSKEVKLPISIDTYKAEVAKQAIEAGAHIINDIWGAKAEPKIAEVAAHYDVPIILMHNRDNMNYRNLMADMIADLYDSIKIAKDAGVRDENIILDPGIGFAKTPEQNLEAMRNLEQLNVLGYPVLLGTSRKSFIGHVLDLPVEERLEGTGATVCLGIEKGCEFVRVHDVKEMSRMAKMMDAMIGKGVK val_WT_idx009083 val +vitamin d3 CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@H]12)c1ccco1 MFKKRGRQTVLIAAVLAFFTASSPLLARTQGEPTQVQQKLAALEKQSGGRLGVALINTADRSQILYRGDERFAMCSTSKTMVAAAVLKQSETQHDILQQKMVIKKADLTNWNPVTEKYVDKEMTLAELSAATLQYSDNTAMNKLLEHLGGTSNVTAFARSIGDTTFRLDRKEPELNTAIPGDERDTTCPLAMAKSLHKLTLGDALAGAQRAQLVEWLKGNTTGGQSIRAGLPEGWVVGDKTGAGDYGTTNDIAVIWPEDRAPLILVTYFTQPQQDAKGRKDILAAAAKIVTEGL val_WT_idx003695 val +d-glucose CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O MEAKIDELINNDPVWSSQNESLISKPYNHILLKPGKNFRLNLIVQINRVMNLPKDQLAIVSQIVELLHNSSLLIDDIEDNAPLRRGQTTSHLIFGVPSTINTANYMYARAMQLVSQLTTKEPLYHNLITIFNEELINLHRGQGLDIYWRDFLPEIIPTQEMYLNMVMNKTGGLFRLTLRLMEALSPSSHHGHSLVPFINLLGIIYQIRDDYLNLKDFQMSSEKGFAEDITEGKLSFPIVHALNFTKTKGQTEQHNEILRILLLRTSDKDIKLKLIQILEFDTNSLAYTKNFINQLVNMIKNDNENKYLPDLASHSDTATNLHDELLYIIDHLSEL val_MD_idx005693 val +dihydrofolate NCC(=O)O MKRHYEAVVIGGGIIGSAIAYYLAKENKNTALFESGTMGGRTTSAAAGMLGAHAECEERDAFFDFAMHSQRLYKGLGEELYALSGVDIRQHNGGMFKLAFSEEDVLQLRQMDDLDSVSWYSKEEVLEKEPYASGDIFGASFIQDDVHVEPYFVCKAYVKAAKMLGAEIFEHTPVLHVERDGEALFIKTPSGDVWANHVVVASGVWSGMFFKQLGLNNAFLPVKGECLSVWNDDIPLTKTLYHDRCYIVPRKSGRLVVGATMKPGDWSETPDLGGLESVMKKAKTMLPAIQNMKVDRFWAGLRPGTKDGKPYIGRHPEDSRILFAAGHFRNGILLAPATGALISDLIMNKEVNQDWLHAFRIDRKEAVQI val_MD_idx004494 val +nitrite O=C1C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)Oc2ccccc2N1O MALLAAATLNPTTHLSLRSRAGRNSENLWLRSTASSQKSKGRFCNLTIRAGTPSKPAEPIGPVFTKLKPWQIPKRDWFDKDFLFGASTSAYQIEGAWNEDGKGPSTWDHFCHTYPERISDMTNGDVAANSYHLYEEDVKALKDMGMKVYRFSISWSRILPDGTGKVNQAGIDYYNKLINSLIDNDIVPYVTIWHWDTPQALEDKYGGFLNRQIVDDYKQFAEVCFKNFGDRVKNWFTFNEPHTYCCFSYGEGIHAPGRCSPGMDCAVPEGDSLREPYTAGHHILLAHAEAVQLFKARYNMHGDSKIGMAFDVMGYEPYQDSFLDDQARERSIDYNMGWFLEPVVRGDYPFSMRSLIGDRLPMFTKEEQEKLASSCDIMGLNYYTSRFSKHVDMSPDFTPTLNTDDAYASSETTGSDGNDIGPITGTYWIYMYPKGLTDLLLIMKEKYGNPPVFITENGIADVEGDESMPDPLDDWKRLDYLQRHISAVKDAIDQGADVRGHFTWGLIDNFEWSLGYSSRFGLVYIDKNDGNKRKLKKSAKWFSKFNSVPKPLLKTTNNNATMTAASVSV val_WT_idx003186 val +atp N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MKLNKQNLTQLAPEVKLPAYTLADTRQGIAHIGVGGFHRAHQAYYTDALMNTGEGLDWSICGVGLRSEDRKARDDLAGQDYLFTLYELGDTDDTEVRVIGSISDMLLAEDSAQALIDKLASPEIRIVSLTITEGGYCIDDSNGEFMAHLPQIQHDLAHPSSPKTVFGFICAALTQRRAAGIPAFTVMSCDNLPHNGAVTRKALLAFAALHNAELHDWIKAHVSFPNAMVDRITPMTSTAHRLQLHDEHGIDDAWPVVCEPFVQWVLEDKFVNGRPAWEKVGVQFTDDVTPYEEMKIGLLNGSHLALTYLGFLKGYRFVHETMNDPLFVAYMRAYMDLDVTPNLAPVPGIDLTDYKQTLVDRFSNQAIADQLERVCSDGSSKFPKFTVPTINRLIADGRETERAALVVAAWALYLKGVDENGVSYTIPDPRAEFCQGLVSDDALISQRLLAVEEIFGTAIPNSPEFVAAFERCYGSLRDNGVTTTLKHLLKKPV val_WT_idx005910 val +1,4-dibromo-2,3-butanedione C=C(C)[C@H]1CC[C@@]2(C1)C(C)=CCC[C@H]2C MQFFSLVSIFLFLSFLFLLRKWKNSNSQSKKLPPGPWKLPLLGSMLHMVGGLPHHVLRDLAKKYGPLMHLQLGEVSAVVVTSPDMAKEVLKTHDIAFASRPKLLAPEIVCYNRSDIAFCPYGDYWRQMRKICVLEVLSAKNVRSFSSIRRDEVLRLVNFVRSSTSEPVNFTERLFLFTSSMTCRSAFGKVFKEQETFIQLIKEVIGLAGGFDVADIFPSLKFLHVLTGMEGKIMKAHHKVDAIVEDVINEHKKNLAMGKTNGALGGEDLIDVLLRLMNDGGLQFPITNDNIKAIIFDMFAAGTETSSSTLVWAMVQMMRNPTILAKAQAEVREAFKGKETFDENDVEELKYLKLVIKETLRLHPPVPLLVPRECREETEINGYTIPVKTKVMVNVWALGRDPKYWDDADNFKPERFEQCSVDFIGNNFEYLPFGGGRRICPGISFGLANVYLPLAQLLYHFDWKLPTGMEPKDLDLTELIGVTIARKSDLMLVATPYQPSRE val_MD_idx000582 val +benzylamine O=C=O MSPQTETKASVGFKAGVKDYKLTYYTPDYETKDTDILAAFRVTPQPGVPPEEAGAAVAAESSTGTWTTVWTDGLTSLDRYKGRCYHIEPVAGEENQFIAYVAYPLDLFEEGSVTNMFTSIVGNVFGFKALRALRLEDLRIPTAYIKTFQGPPHGIQVERDKLNKYGRPLLGCTIKPKLGLSAKNYGRAVYECLRGGLDFTKDDENVNSQPFMRWRDRFLFCAEAIYKAQAETGEIKGHYLNATAGTCEEMIKRAVFARELGVPIVMHDYLTGGFTANTSLAHYCRDNGLLLHIHRAMHAVIDRQKNHGMHFRVLAKALRLSGGDHVHSGTVVGKLEGEREITLGFVDLLRDDFIEKDRSRGIYFTQDWVSLPGVLPVASGGIHVWHMPALTEIFGDDSVLQFGGGTLGHPWGNAPGAVANRVALEACVQARNEGRDLAREGNEIIREASKWSPELAAACEVWK val_WT_idx012689 val +cob(i)alamin OC1C=CCCC1 MDPKHQRVTLNDGHSIPVLGFGTYAPDEVPKSEAGEAAKIAIDVGFRHIDTAHAYQNEEEVGLAIRSKIADGTVKREDVFCTTKLWCTFFRPELVRKGLEQSLRKLQLDYVDLYLMHYPIAMKPGEEMFPTDEHGKTISDTVDICATWEAMEKCKDAGLAKSIGVSNFNHKQLEKILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSKDIVLVAYSALGSSRDPKWVDQSSPVLLEDPVIGALAKKHKQSPALIALRYQLQRGVVVLAKSFIEREIKENIKVFGFQLSSEDMKALDGLNQNLRYCPAHFYIGHPHYPFSDEY val_WT_idx005270 val +hydrogen sulfide O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1 MKFAVIGNPISHSLSPLMHHANFQSLNLENTYEAINVPVNQFQDIKKIISEKSIDGFNVTIPHKERIIPYLDDINEQAKSVGAVNTVLVKDGKWIGYNTDGIGYVNGLKQIYEGIEDAYILILGAGGASKGIANELYKIVRPTLTVANRTMSRFNNWSLNINKINLSHAESHLDEFDIIINTTPAGMNGNTDSVISLNRLASHTLVSDIVYNPYKTPILIEAEQRGNPIYNGLDMFVHQGAESFKIWTNLEPDIKAMKNIVIQKLKGEL val_WT_idx005403 val +nadp+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 STPAITLENPDIKYPLRLIDKEVVNHDTRRFRFALPSPEHILGLPVGQHIYLSARIDGNLVIRPYTPVSSDDDKGFVDLVIKVYFKDTHPKFPAGGKMSQYLESMKIGDTIEFRGPNGLLVYQGKGKFAIRPDKKSSPVIKTVKSVGMIAGGTGITPMLQVIRAIMKDPDDHTVCHLLFANQTEKDILLRPELEELRNEHSARFKLWYTVDRAPEAWDYSQGFVNEEMIRDHLPPPEEEPLVLMCGPPPMIQYACLPNLERVGHPKERCFAF val_WT_idx001938 val +glycolate O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O MMTTFNRAIIPDAIRTNGATPNPWWSNAVVYQIYPRSFQDTNGDGFGDLKGITSRLDYLADLGVDVLWLSPVYKSPQDDNGYDISDYQDIDPLFGTLDDMDELLAEAHKRGLKVVMDLVVNHTSDEHAWFEASKNKDDEHADWYWWRPARPGTTPGEPGSEPNQWGSYFGGSAWEYCPERGEYYLHQFSKKQPDLNWENPAVRRAVYDMMNWWLDRGIDGFRMDVITLISKRTDANGRLPGEYGSELDDLPVGEEGYSNPNPFCADGPRQDEFLKEMRREVFAGREGFLTVGEAPGITPVRNEHITNPANGELDMLFLFDHVDFDCDGVKWKPLPLDLPGFKRIMAGYQTAVENVGWASLFTGNHDQPRVVSRWGDDSSEESRVRSAKALGLMLHMHRGTPYVYQGEELGMTNAHFTSLDQYRDLESLNAYRQRVEEAKVQSPESMLAGIAARGRDNSRTPMQWDGSAYAGFTAPDAATEPWISVNPNHAEINAAGEFDDPDSVYAFYKKLIALRHNSSIVAAGEWQLIDADDAHVYAFTRTLGNERLLVVVNLSGRTVDLPRESTELIAGGVTEPDIILSTYDAPHTVVSLANRELDPWEAAAVQL val_WT_idx010979 val +d-glyceraldehyde 3-phosphate N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1 MKAKIRILDMFSGRYTVLINEEDAKEAKLHPDDLVKIEAGKKAVYGSVALSNLVGKGEVGISRDVLDLHNFSEGETVSVIPAGTPESVRYIKKKMHGEKLRKVEIEAIVRDIVDRKLRDIEISSFVTALEINGLDMDEIAALTIAMAETGDMLDIDRKPIMDVHSIGGVPGNKTNILVVPIVAAAGLTIPKTSSRAITSAAGTADVVEVFADVSFSLDEIKRIVEKVGACLVWGGALNLAPADDITIKAERALSIDPTGLMLASIMSKKYAMGSQYVLIDIPTGKGVKVETVEEARSLARDFIELGKRLGQYVEVAITYGGQPIGHTVGPALEAREALSALMTGKGPGSLIEKATGLAGILLEMGGVAPAGTGKKMAKEILESGKAWEKMKEIIEAQGGDPNIKPEEIPIGDKTYTFTAATSGYVTAIDNRAITAIARAAGAPEDKGAGIELYVKVGEKVKEGDPLFTIHAEHEARLDQAIVLARRTEPIRIEGMVLQRIGNI val_WT_idx008995 val +nad+ Cc1ncc(COP(=O)(O)O)c(C=O)c1O MATQRIRDFLAKHRSEGPCLIVDLDIIRENYLNFEKALPQSRIFYAIKANPAPEILNLLASLGSSFDAASVAEIEMALKAGATSDRISFGNTIKKERDIAQAYALGISLYAVDCVEEVEKIARAAPGVRVFCRVLTDGKGAEWPLSRKFGCVPAMAVDVLRRAHQLGLQAYGVSFHVGSQQTDLSAWDRALSDAATVFRHLEHEGISLKLVNMGGGFPTRYLKDVPTTQAYGTVVFDSLKKYFGNRIPETIIEPGRGMVGNAGVIRTEVVLISKKADNDNIRWVYLDVGKFNGLTETMDEAIRYPIETPHDDKAMEPCILAGPTCDSADVLYEKTPYLLPLSLTVGDELLIHGTGAYTATYASVAFNGFEPLPSYVI val_WT_idx003954 val +coenzyme a O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O MSRSGTDPQQRQQASEADAAAATFRANYHQHIRYNPLQDEWVLVSAHRMKRPWQGQVEPQLLKTVPRHDPLNPLCPGAIRANGEVNPQYDSTFLFDNDFPALQPDAPSPGPSDHPLFQAKSARGVCKVMCFHPWSDVTLPLMSVPEIRAVVDAWASVTEELGAQYPWVQIFENKGAMMGCSNPHPHCQVWASSFLPDIAQREERSQQAYKSQHGEPLLMEYSRQELLRKERLVLTSEHWLVLVPFWATWPYQTLLLPRRHVRRLPELTPAERDDLASIMKKLLTKYDNLFETSFPYSMGWHGAPTGSEAGANWNHWQLHAHYYPPLLRSATVRKFMVGYEMLAQAQRDLTPEQAAERLRALPEVHYHLGQKDRETATIA val_MD_idx006415 val +l-serine C[C@@H](O)[C@@H](N)C(=O)O MSDVLSQYKGCSVRDLPTPNFVINEEKFDKNCTTMLNNVEKLSQECGVPIKFRAHVKTHKTAKGTLKQLGHGLPLAKRTTRAILVSTLKEAEELLNYQDRQCSDYIDDITYSLPCCVPEFIPLLSNLSRRVNNFQVFVDNIEHLENLKNFGRPASGKKWSVFIKVDMGTKRAGLAFDSPEFLSLLKKLTSSEIKEVIEPYGFYAHAGHSYSSTSINDTQNLLMEEVKAVNSAAKVLCSVDPQFDPSKLTLSVGATPTSNSLKLDNKSTLVKFITTQLVSTLEIHCGNYCMYDLQQVATGCVQDHELSGFVLGTVLSSYPSRGELLSNTGVMCLTREASSIKGFGICADLEHVLKSESFSREWYVARVSQEHGILRPIRNWNETTPLKLGSKIAVLPQHACITMGQFPYYFVVNSEGIVNDVWLPFQKW val_WT_idx013195 val +inosine O=C(O)C(=O)Cc1ccc(O)cc1 MAESSEPPVVLLHRPPSLTFMDEILTREFRTLITDTSSSESLPSFFPRHASSARAFVISGRLPVTDELLSHLPSLQILVCTSVGIDHIDLAACKRRGIVITNAGNAFSDDVADCAVGLLISVLRRIPAADRYVRAGNWAKFGDFQLGSKVSGKRVGIVGLGSIGSFVAKRLESFGCVISYNSRSQKQSSPYRYYSDILSLAENNDVLVLCCSLTDETHHIVNREVMESLGKDGVVINVGRGKLIDEKEMVKCLVEGVIGGAGLDVFENEPAVPEELFGLDNVVLSPHFAVATPGSLDNVAQIALANLKAFFSNRPLLSPVQLD val_WT_idx005233 val +cis,cis-muconate CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS MQTVHEMLRRAVSRVPHRWAIVDAARSTFDICRTGETSRNEGSATARLWPQPARPLAVVSGNSVEAVIAVLALHRLQAVPALMNPRLKPAEISELVARGEMARAVVANDAGVMEAIRTRVPSVCVLALDDLVSGSRVPEVAGKSLPPPPCEPEQAGFVFYTSITTGLPKGAVIPQRAAESRVLFMATQAGLRHGSHNVVLGLMPLYHTIGFFAVLVAAMAFDGTYVVVEEFDAGNVLKLIERERVTAMFATPTHLDALTTAVEQAGARLESLEHVTFAGATMPDTVLERVNRFIPGEKVNIYGTTEAMNSLYMRAVRIAGTVMRPGFFSEVRIVRVGGDVDDGCPTVKRASWRWRRRMRPFQATLTNLRLLQKSFRKAGTGRAICVRDGSGNIVVLGRVDDMIISGGENIHPSEVERILAAAPGVAEVVVIGVKDERWGQSVVACVVLQPGASASAERLDAFCRASALADFKRPRRYVFLDELPKSAMNKVLRRQLMQHVSATSSAAVVPAPAVKQRTYAPSGRAIAR val_MD_idx009188 val +2-phospho-d-glycerate CCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MGSGKSPKRVKADTFSHLMHLGSRDFEAGKLDAKPITTMGWFYFAEPVDMEVLRNEVHEKLVDKVFRYRAVPRERKGWTYWEEAGPIDDAYHFQHHAGFEDEQHWQEYLQQLVDDGLDYSKPWWRYVVVDKLPCGRAAVIGIADHTHADGASAVSALLSMCEGQGDNPVFSKKTSSGAGSKKGKRAAGRGRKLSGYERLVALWEGVWGPISEQILANDVQSRLKQPSGKFPKHWRFATTPPGEHLDVKMLKEIKDRVPGATVNDVMLALTALGIKEYYKSINDPIMQGTADLRGTLAANVRPSGVDYLSDKWFGNHIVVQTARYPLHEGRVETLLSFRDQSRMRKASPDMIVRRYLMEAMSYLPRDKVVEIVVEANAKFSIMISNVLFSLTKLSLFGQEIEDVRFVACSPLGFYAGAATYVDKVSFGLVATEDVKTDPSVMLPLFRSECEKLHKEVMALDPDYFEKQDKPLAVSPALVSALAALLVAILLSVLLL val_WT_idx008429 val +ribulose 5-phosphate NCCCC[C@H](N)C(=O)O MKTAHWADFYAEKIKKEKGPKNLYTVASAITPSGTVHIGNFREVISVDLVARALRDSGSKVRFIYSWDNYDVFRKVPKNMPEQELLTTYLRQAITRVPDTRSHKTSYARANEIEFEKYLPVVGINPEFIDQSKQYTSNAYASQIKFALDHKKELSEALNEYRTSKLEENWYPISVFCTKCNRDTTTVNNYDNHYSVEYSCECGNQESLDIRTTWAIKLPWRIDWPMRWKYEKVDFEPAGKDHHSSGGSFDTSKNIVKIFQGSPPVTFQYDFISIKGRGGKISSSSGDVISLKDVLEVYTPEVTRFLFAATKPNTEFSISFDLDVIKIYEDYDKFERIYYGVEDVKEEKKRAFKRIYELSQPYMPSKRIPYQVGFRHLSVISQIFENNINKILNYLKNVQEDQKDKLINKINCAINWIRDFAPEDFKFSLRSKFDNMEILEENSKKAINELLDFLKKNFEVATEQDIQNEIYKISRENNIEPALFFKQIYKILIDKEKGPKLAGFIKIIGIDRFEKITSKYV val_MD_idx009088 val +udpgalactose Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MTEVTNSLPTSGLLNEANDEFLGLTLALSKGRILEETMPLLRAAGVELLEDPEASRKLIFPTSNPNVRVLILRASDVPTYVEHGAADFGVAGKDVLLEHGANHVYELLDLKIAQCKLMTAGVKDAPLPNRRLRIATKYVNVARAYFASQGQQVDVIKLYGSMELAPLVGLGDLIVDVVDTGNTLRANGLEARDHICDVSSRLIVNQVSYKRKFALLEPILDSFKNSINSTS val_WT_idx008950 val +dctp O=C(O)C(=O)c1ccccc1 MRTPYCVADYLLDRLTDCGADHLFGVPGDYNLQFLDHVIDSPDICWVGCANDLNASYAADGYARCKGFAALLTTFGVGELSAMNGIAGSYAEHVPVLHIVGAPGTAAQQRGELLHHTLGDGEFRHFYHMSEPITVAQAVLTEQNACYEIDRVLTTMLRERRPGYLMLPADVAKKAATPPVNALTHKQAHADSACLKAFRDAAENKLAMSKRTALLADFLVLRHGLKHALQKWVKEVPMAHATMLMGKGIFDERQAGFYGTYSGSASTGAVKEAIEGADTVLCVGTRFTDTLTAGFTHQLTPAQTIEVQPHAARVGDVWFTGIPMNQAIETLVELCKQHVHAGLMSSSSGAIPFPQPDGSLTQENFWRTLQTFIRPGDIILADQGTSAFGAIDLRLPADVNFIVQPLWGSIGYTLAAAFGAQTACPNRRVIVLTGDGAAQLTIQELGSMLRDKQHPIILVLNNEGYTVERAIHGAEQRYNDIALWNWTHIPQALSLDPQSECWRVSEAEQLADVLEKVAHHERLSLIEVMLPKADIPPLLGALTKALEACNNA val_MD_idx007986 val +nadph CC(C)=CCC[C@@H](C)[C@H]1CC[C@H]2C3=C(CC[C@]12C)[C@@]1(C)CC[C@H](O)C[C@@H]1CC3 MSETELRKRQAQFTRELHGDDIGKKTGLSALMSKNNSAQKEAVQKYLRNWDGRTDKDAEERRLEDYNEATHSYYNVVTDFYEYGWGSSFHFSRFYKGESFAASIARLEHYLAYKAGIQRGDLVLDVGCGVGGPAREIARFTGCNVIGLNNNDYQIAKAKYYAKKYNLSDQMDFVKGDFMKMDFEENTFDKVYAIEATCHAPKLEGVYSEIYKVLKPGGTFAVYEWVMTDKYDENNPEHRKIAYEIELGDGIPKMFHVDVARKALKNCGFEVLVSEDLADNDDEIPWYYPLTGEWKYVQNLANLATFFRTSYLGRQFTTAMVTVMEKLGLAPEGSKEVTAALENAAVGLVAGGKSKLFTPMMLFVARKPENAETPSQTSQEATQ val_MD_idx000923 val +n(omega)-(l-arginino)succinate O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MGSQETNLAPHVLIFPLPIQGHVNSMLRLAELLCLAELDITFIVSEFSHSRLIKHTNVASRFARYPGFQFQPISDGLPDDHPRAGERVMDILPSTKNVTGPLFKQMMVENKCFSSATRRPITCIIADGVLSFAGDFAQEKGIPLIYFRTVSACSFWACFCMPELIESGDIPIKGNGMDLIVKSVPGMETFLRRRDLPGFCRVNDINEPKLQILKTETRQTTRAQAAILNTFEDLEGPILSQIRKHMPRLFTIGPSHSHLTSRLETKNIKTLISSGSFWEEDRSCVDWLDAQPPRSVLYVSFGSITVVTRDQLLEFWYGLVNSGQRFLWVMRPDSIMGKDGQSQIPADLEEGTKARGYMVGWAPQEEVLNHPAIGGFLTHSGWNSTLESIVAGVPMICWPYFADQMINSRFVSEIWKIGLDMKDTCDRETIVKMVRELMEIRKDEFLQRADHMAKLAKEAVSEGGSSYSNLDGLVDYIKSLII val_WT_idx008788 val +inosine CCCC(=O)[O-] MLGQMMYQPLLISSLIDHAARYHGEAQIWSVSTEGGVEETNWAGIADNARRLGSVLTDAGLAPQSRVATLAWNNRRHLEIYYGVSGAGFVLHTINPRLFPEQLVYILNHAEDRILFFDATFLPLVEGIRPHLTTVERLVLMGPRDEAAAARIEGLEFYDEFVATGDAGFDWPDLDERTASSLCYTSGTTGNPKGVLYSHRSTVLHSFGSNTRDCIGFSARDVVMPVVPMFHVNAWGTPYACAMSGSCMVLPGPDLHGEALVGLIDRYRVTIALGVPTIWQGLLATARAKGSTLESLTRTVIGGAACPPSMIAEFRDRYGVDTVHAWGMSEMSPLGTTNQPLAKHGALPIEAQHKLRENQGRPPYGVELKIVDDDGNTLPNDGQTQGDLMVRGHWVLDSYFQLQDQPILSDGWFATGDVATLDRDGYMTIRDRSKDIIKSGGEWISSVELENIAVAHPKLATAAVIGVPHPKWDERPLLVAVKAEGETPDEAELLAFFDGKIAKWQVPDRVVFVEALPLNATGKVLKRTLREQFRDVLTG val_WT_idx013989 val +isocitrate C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MDSDDEMVEEAVEGHLDDDGLPHGFCTVTYSSTDRFEGNFVHGEKNGRGKFFFFDGSTLEGYYVDDALQGQGVYTYEDGGVLQGTYVDGELNGPAQEYDTDGRLIFKGQYKDNIRHGVCWIYYPDGGSLVGEVNEDGEMTGEKIAYVYPDERTALYGKFIDGEMIEGKLATLMSTEEGRPHFELMPGNSVYHFDKSTSSCISTNALLPDPYESERVYVAESLISSAGEGLFSKVAVGPNTVMSFYNGVRITHQEVDSRDWALNGNTLSLDEETVIDVPEPYNHVSKYCASLGHKANHSFTPNCIYDMFVHPRFGPIKCIRTLRAVEADEELTVAYGYDHSPPGKSGPEAPEWYQVELKAFQATQQK val_WT_idx002080 val +1,5-anhydro-d-fructose N[C@@H](Cc1ccccc1)C(=O)O MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE val_WT_idx001733 val +atp CC(=O)OP(=O)(O)O MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAQMGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV val_MD_idx006244 val +atp Nc1ccc(C(=O)[O-])cc1 METIQELILSEENKTNIAVLNLGTNDRRNAVLILETALHLVEKYLGKIINTSYLYETVPEYIVLDKKESCEKINKDCRIYDVNYINELMQNLEESKYEENKELIDKCEEYETFLKNGKVDNSILKEVNVENYLLECNNIIVKNDEIMKNNLSKYKDKYYTSYFYNLTVVVKTFVNDPLSMLVVIKYIEELMKRENVKEKEKFENRIIDIDILFFNDFTIFMKNIKLEKNMIYKILSKYIHLERDIKNGNDNMSKVNMDKDINLNNNNNIKKKNNNDIDCDCVDQKMNNHVNNKNYINSFRDPQEIINNMVDNIEFLSIPHVYTTHRYSILLCLNDMIPEYKHNVLNNTIRCLYNKYVSRMKEQYNINIKENNKRIYVLKDRISYLKEKTNIVGILNVNYDSFSDGGIFVEPKRAVQRMFEMINEGASVIDIGGESSGPFVIPNPKISERDLVVPVLQLFQKEWNDIKNKIVKCDAKPIISIDTINYNVFKECVDNDLVDILNDISACTNNPEIIKLLKKKNKFYSVVLMHKRGNPHTMDKLTNYDNLVYDIKNYLEQRLNFLVLNGIPRYRILFDIGLGFAKKHDQSIKLLQNIHVYDEYPLFIGYSRKRFIAHCMNDQNVVINTQQKLHDEQQNENKNIVDKSHNWMFQMNYMRKDKDQLLYQKNICGGLAIASYSYYKKVDLIRVHDVLETKSVLDVLTKIDQV val_MD_idx005580 val +angiotensin i O=Cc1ccccc1 MATTNGAVENGQPDGKPPALPRPIRNLEVKFTKIFINNDWHESKSGRKFATYNPSTLEKICEVEEGDKPDVDKAVEAAQAAFQRGSPWRRLDALSRGQLLHQLADLVERDRAILATLETMDTGKPFLHAFFVDLEGCIKTFRYFAGWADKIQGRTIPTDDNVVCFTRHEPIGVCGAITPWNFPLLMLAWKLAPALCCGNTVVLKPAEQTPLTALYLASLIKEVGFPPGVVNIVPGFGPTVGAAISSHPQINKIAFTGSTEVGKLVREAASRSNLKRVTLELGGKNPCIVCADADLDLAVECAHQGVFFNQGQCCTAASRVFVEEQVYGEFVRRSVEFAKKRPVGDPFDAKTEQGPQIDQKQFDKILELIESGKKEGAKLECGGSAMEDRGLFIKPTVFSDVTDNMRIAKEEIFGPVQPILKFKNLEEVIKRANSTDYGLTAAVFTKNLDKALKLAAALESGTVWINCYNAFYAQAPFGGFKMSGNGRELGEYALAEYTEVKTVTIKLEEKNP val_WT_idx007170 val +atp O=C([O-])C(=O)CO MSKPKVLVTRRWPESCESRLRESFHVVFNADDHPMSRDELKAALRDYDAVLPTVTDAIDADVLSVEPLRCKILGNFGVGFNHIDLDTARQRGIAVTNTPDVLTDCTADIAMLLMLAVARRGGEGEREVRSGRWTGWRPTHMLGTKVTGKILGLVGFGRIARAMAKKAHFGFDMPVIFYDPFPPPQDLIDALGAEQCGTLEEVLERADFVALHCPGSKENRHLINADRLARMKPQSYLVNTARGDVVDNEALIQALRNRRIRGAGLDVYEGEPRLNPGFLELDNVVLFPHLGSATEETRIAMGMRVIDNITAFFEGRPPRDKVT val_WT_idx005937 val +menadione O=CC[C@@H](O)[C@H](O)[C@H](O)CO YLPAQQIDVQSSLLSDPSKVAGKTYDYIIAGGGLTGLTVAAKLTENPKIKVLVIEKGFYESNDGAIIEDPNAYGQIFGTTVDQNYLTVPLINNRTNNIKAGKGLGGSTLINGDSWTRPDKVQIDSWEKVFGMEGWNWDNMFEYMKKAEAARTPTAAQLAAGHSFNATCHGTNGTVQSGARDNGQPWSPIMKALMNTVSALGVPVQQDFLCGHPRGVSMIMNNLDENQVRVDAARAWLLPNYQRSNLEILTGQMVGKVLFKQTASGPQAVGVNFGTNKAVNFDVFAKHEVLLAAGSAISPLILEYSGIGLKSVLDQANVTQLLDLPVGINMQDQTTTTVSSRASSAGAGQGQAVFFANFTETFGDYAPQARDLLNTKLDQWAEETVARGGFHNVTALKVQYENYRNWLLDEDVAFAELFMDTEGKINFDLWDLIPFTRGSVHILSSDPYLWQFANDPKFFLNEFDLLGQAAASKLARDLTSQGAMKEYFAGETLPGYNLVQNATLSQWSDYVLQNFRPNWHAVSSCSMMSRELGGVVDATAKVYGTQGLRVIDGSIPPTQVSSHVMTIFYGMALKVADAILDDYAKSA val_WT_idx000987 val +11beta,21-dihydroxy-5beta-pregnane-3,20-dione CC(=O)OC[C@H](N)C(=O)O MASRIAKDVTELIGNTPLVYLNNVAEGCVGRVAAKLEMMEPCSSVKDRIGFSMISDAEKKGLIKPGESVLIEPTSGNTGVGLAFTAAAKGYKLIITMPASMSTERRIILLAFGVELVLTDPAKGMKGAIAKAEEILAKTPNGYMLQQFENPANPKIHYETTGPEIWKGTGGKIDGFVSGIGSGGTITGAGKYLKEQNANVKLYGVEPVESAILSGGKPGPHKIQGIGAGFIPSVLNVDLIDEVVQVSSDESIDMARQLALKEGLLVGISSGAAAAAAIKLAQRPENAGKLFVAIFPSFGERYLSTVLFDATRKEAEAMTFEA val_MD_idx001243 val +benzo[a]pyrene-7,8-diol CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O MSIQHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVEYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDRWEPELNEAIPNDERDTTMPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW val_WT_idx003576 val +d-galactose N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKRLEGKVAIVTSSARGIGRASAEALAKEGALVYLAARSEELANEVIADIKKQGGVAKFVYFNAREEETYTSMVEKVAEAEGRIDILVNNYGGTNVNLDKNLTAGDTDEFFRILKDNVQSVYLPAKAAIPHMEKVGGGSIVNISTIGSVVPDISRIAYCVSKSAINSLTQNIALQYARKNIRCNAVLPGLIGTRAALENMTDEFRDSFLGHVPLNRVGRPEDIANAVLYYASDDSGYVTGMIHEVAGGFALGTPQYSEYCPR val_MD_idx002600 val +nad+ CCC(C)O MDLTNKNVIFVAALGGIGLDTSRELVKRNLKNFVILDRVENPTALAELKAINPKVNITFHTYDVTVPVAESKKLLKKIFDQLKTVDILINGAGILDDHQIERTIAINFTGLVNTTTAILDFWDKRKGGPGGIIANICSVTGFNAIHQVPVYSASKAAVVSFTNSLAKLAPITGVTAYSINPGITRTPLVHTFNSWLDVEPRVAELLLSHPTQTSEQCGQNFVKAIEANKNGAIWKLDLGTLEAIEWTKHWDSHI val_WT_idx000119 val +tryptamine N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAAGISLTKPNIGVYTNPNHDLWVADAKPTLEEVKSGSDLKPGQVTVEIRSTGICGSDVHFWHAGCIGPMIVTGDHILGHESAGVVIAVAPDVKTLKPGDRVAIEPNIICNKCEPCLTGRYNGCEAVEFLSTPPVDGLLRRYVNHPAIWCHKIGDMSFEDGALLEPLSVALAGMDRAGVRLGDPVLVAGAGPIGLVTLLCVRAAGATPIVITDIDEGRLRFAKELVPEVRTYRVQTGLSAEENAAGILDALNDGNGSAPDAIRPRVAMECTGVESSVASAIWSVKFGGKVFVIGVGKNEMKVPFMRLSTWEIDLQYQYRYCNTWPKAIRLVKNGVINLKKLVTHRFPLEDAVKAFETAANPKTGAIKVQIMSSEEDIKAASGVNGASN val_WT_idx004873 val +2-dehydro-3-deoxy-d-arabino-heptonate 7-phosphate OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O MMISEIRQELTDHIIPFWNKLRDDENGGFYGYLSYGLGLDKKADKGVILHSRILWFYSNAYMTLGGDELLDNAKHAYEFIKNNCIDYEYGGVYWMMDFEGKPADTMKHTYNIAFAIYALSSYYRASGDKEALALAYRPFEDIEKNTLYEYGYREAFDRQWRLVDNEALSENGLKADKTMNAILHLIEAYTELYKADGNEKVADRLKFQLGQMRDIVYTPDTNALKVFFDTAFNLVGDIHSYGHDIEATWLMDRACDVLGDEDLKKQFAEMDLKISHNIQDIALEDGALNNERDKNEIDKTRVWWVQAEAVVGFINAYQHSGDEKFLESAKSVWENIKEYIIDKREGGEWYSEVTFDHTPHDYKETVGPWKCPYHNGAMCMEVITRGVDI val_MD_idx008626 val +2-buten-1-ol CCO MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPWQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNNSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP val_WT_idx000059 val +(rs)-coclaurine CC(C)(O)C(O)C(=O)[O-] MPAKLNSPSRYHGIYNAPHRAFLRSVGLTDEEIGKPLVAIATAWSEAGPCNFHTLALARVAKEGTKEAGLSPLAFPTMVVNDNIGMGSEGMRYSLVSRDLIADMVEAQFNAHAFDGLVGIGGCDKTTPGILMAMARLNVPSIYIYGGSAEPGYFMGKRLTIEDVHEAIGAYLAKRITENELYEIEKRAHPTLGTCSGLFTANTMGSMSEALGMALPGSASPTATSSRRVMYVKETGKALGSLIENGIKSREILTFEAFENAITTLMAMGGSTNAVLHLLAIAYEAGVKLTLDDFNRISKRTPYIASMKPGGDYVMADLDEVGGVPVVLKKLLDAGLLHGDVLTVTGKTMKQNLEQYKYPNVPHSHIVRDVKNPIKPRGGIVILKGSLAPEGAVIKVAATNVVKFEGKAKVYNSEDDAFKGVQSGEVSEGEVVIIRYEGPKGAPGMPEMLRVTAAIMGAGLNNVALVTDGRFSGATRGPMVGHVAPEAMVGGPIAIVEDGDTIVIDVESERLDLKLSEEEIKNRLKRWSPPSPRYKSGLLAKYASLVSQASMGAVTRPA val_WT_idx013060 val +l-proline NCC(=O)O MKRHYEAVVIGGGIIGSAIAYYLAKENKNTALFESGTMGGRTTSAAAGMLGAHAECEERDAFFDFAMHSQRLYKGLGEELYALSGVDIRQHNGGMFKLAFSEEDVLQLRQMDDLDSVSWYSKEEVLEKEPYASGDIFGASFIQDDVHVEPYFVCKAYVKAAKMLGAEIFEHTPVLHVERDGEALFIKTPSGDVWANHVVVASGVWSGMFFKQLGLNNAFLPVKGECLSVWNDDIPLTKTLYHDQCYIVPRKSGRLVVGATMKPGDWSETPDLGGLESVMKKAKTMLPAIQNMKVDRFWAGLRPGTKDGKPYIGRHPEDSRILFAAGHFRNGILLAPATGALISDLIMNKEVNQDWLHAFRIDRKEAVQI val_MD_idx004491 val +l-cysteine OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MANKTKKPIYPFEDWVIRETQFSIDTNYRNETIFTLANGYIGMRGTFEERYSGPKNTSFNGTYINGFYEIHDIVYPEGGYGFAKIGQTMLNVADSKIIKLYVDGEEFDLLQGKILFYERVLDMKKGFVERKVKWESPTGKILEVKIKRIVSLNRQHLAAISFTMQPVNFTGKIRFVSAIDGNVSNINDSEDVRVGSNLKGKVLKTIDKSVEGLKGWIVQKTQKSNFSYACAIDNVLVADSKYEVSNSLEEDGVKVIVDLEAEKGTSYTLNKFISYYTSKDFDENKLVALALEEIEKAKNDGFETIEKEQEEFLNSFWKDADVIIEGDKALQQGIRFNEFHLLQSVGRDGKTNIAAKGLTGGGYEGHYFWDSDIYIMPFFLYTKPEIAKALVMYRYNLLDAARSRAKELGHKGALYPWRTIDGPECSAYFPAGTAQYHINADIVYALKRYVEATNDVDFLYDYGCEILFETARFWEDLGAYIPLKGNKFCINCVTGPDEYTALVDNNAYTNYMAKMNLEYAYDIANKMKKEVPQKYQKVASKLNLKDEEIVAWKKAADNMYLPYSKELDIIPQDDSFLYKERITVDEIPEDQFPLLLHWHYLNIYRYQICKQPDVLLLMFLQREKFTKDELKKNYDYYEPITTHDSSLSPAIFSILAYEIGYTDKAYKYFMMTARMDLDDYNDNVKDGIHAASMAGTWSAVVNGFGGMRVYTNELHFEPRLPKEWNLLSFNVRYKGRKINVKLTKENVVFALLEGEPIEIYYFDKKILLEKGEIK val_MD_idx005413 val +nadh C=C(C)CCOP(=O)(O)OP(=O)(O)O MNLEKINELTAQDMAGVNAAILEQLNSDVQLINQLGYYIVSGGGKRIAPMIAVLAARAVGYEGNAHVTIAALIEFIHTATLLHDDVVDESDMRRGKATANAAFGNAASVLVGDFIYTRAFQMMTSLGSLKVLEVMSEAVNVIAEGEVLQLMNVNDPDITEENYMRVIYSKTARLFEAAAQCSGILAGCTPEEEKGLQDYGRYLGTAFQLIDDLLDYNADGEQLGKNVGDDLNEGKPTLPLLHAMHHGTPEQAQMIRTAIEQGNGRHLLEPVLEAMNACGSLEWTRQRAEEEADKAIAALQVLPDTPWREALIGLAHIAVQRDR val_MD_idx001268 val +stearoyl-coa CCC1CCC(=O)O1 MAKLIALTLLGMGLALFRNHQSSYQTRLNALREVQPVELPNCNLVKGIETGSEDLEILPNGLAFISSGLKYPGIKSFNPNSPGKILLMDLNEEDPTVLELGITGSKFDVSSFNPHGISTFTDEDNAMYLLVVNQPDAKSTVELFKFQEEEKSLLHLKTIRHKLLPNLNDIVAVGPEHFYGTNDHYFLDPYLQSWEMYLGLAWSYVVYYSPSEVRVVAEGFDFANGINISPDGKYVYIAELLAHKIHVYEKHANWTLTPLKSLDFNTLVDNISVDPETGDLWVGCHPNGMKIFFYDSENPPASEVLRIQNILTEEPKVTQVYAENGTVLQGSTVASVYKGKLLIGTVFHKALYCEL val_MD_idx006617 val +4-nitrophenyl-alpha-l-arabinofuranoside O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 MRKVIILLFIFIFTISAILTGCSEKININEDKISHKIDIPDSAWTIGIGEKFKNAGHPNVKYPMIDDSYVQGAPLGGFGAGTIGRTYNGGFSRWHLEIGKNKYTTVYANQFSVFQKVEGNKDGVAQVLYAGEPENGYLSSWKWDYPKESGMYYALYPNSWYTYTNKDLPVQLAVKQFSPIIPYNYKETSYPVAVFKWTAYNPTNKNVDVSIMFTWQNMIGFFGKQVNVNSGNFNKIIKDKSKDSEIVAAVMGNISNDNEEWNGEYSIGVKKVPGVDISYKAKFVTTGDGSDLWHEFSKNGILDNKDDETPTKQDGIGSAIAVNFKLQPGQTIEVPFALSWDLPIMKFGGGDKWYKMYTKYFGKNGKNSFAILKEALNNYQKWEKMIDDWQKPILSNKSKPDWYKTALFNELYYLADGGTAWENGKVGEKDKRTNNMFGLLECFDYNYYETLDVRFYGSFPLVMLWPDIEKQVMRQFADTINVQDSSEFKVGSNGAMAVKKVQGMIPHNLGSSYALPWIKINAYDWQNPNIWKDLNSKYVLLVYRDYVLTGKTDKEFLKYTWKSVKTALDKLKEMDKDNDGIPDNEGIPDQTYDTWSMKGTSAYCGSLWLAALKAAQEIGKVLKDNEAYIKYNEWYKIAQQNFEKELWNGEYYNFDTESDHKDSIMADQLAGQWYADILRLGDILPKDHVQKALKKIYEFNVMKFENGKMGAVNGMRPDGIVDESDIQAQEVWTGVTYALASFMKYRGMTEEAYNTAYGVYKMTYDKSGKGYWFRTPEAWTKDGNYRASMYMRPLSIWSMEVNYNEV val_MD_idx007030 val +penicillin v O=C(O)C(=O)/C=C\C=C(/O)c1ccccc1 MTALTESSTSKFAKINEKGLSDFRIHYNEAGHGETVIMLHGGGPGAGGWSNYYRNIDALVDAGYRVILKDSPGFNKSDAIVMDEQRGLVNARAVKGLMDALGIDKAHMVGNSMGGATALNFAIEYPERIGKMILMGPGGLGASMFAPWPMEGIKLLFKLCSEPSYENLKQMVQVFLYDQSLITEELLQGRWEAIQRTPEHMKNFLISAQKAPLSSWDVSARLGEIKAKTLVTWGRDDRFVPLDHGLKLIWNIPDAHLHVFSKCGHWAQWEHANEFNRLLIDFLKHE val_MD_idx007749 val +h-gln-gly-oh OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O MLSLRPYEFWFVTGSQHLYGEEALKQVEEHSMMIVNELNQDSVFPFPLVFKSVVTTPEEIRRVCLEANASEQCAGVITWMHTFSPAKMWIGGLLELRKPLLHLHTQFNRDIPWDSIDMDFMNLNQSAHGDREYGFIGARMGVARKVVVGHWEDPEVRERLAKWMRTAVAFAESRNLKVARFGDNMREVAVTEGDKVGAQIQFGWSVNGYGIGDLVQYIRDVSEQKVNELLDEYEELYDIVPAGRQEGPVRESIREQARIELGLKAFLQDGNFTAFTTTFEDLHGMKQLPGLAVQRLMAEGYGFGGEGDWKTAALVRLMKVMADGKGTSFMEDYTYHLEPGNEMILGAHMLEVCPTIAATRPRIEVHPLSIGGKEDPARLVFDGGEGAAVNASLIDLGHRFRLIVNEVDAVKPEHDMPKLPVARILWKPRPSLRDSAEAWILAGGAHHTCFSFAVTTEQLQDFAEMAGIECVVINEHTSVSSFKNELKWNEVFWRGR val_WT_idx013612 val +catechol O=C(CO)[C@@H](O)CO MTYLFNQPSSFARELTEGFVAAHADKVRQVPGGVVRSTRSREGGVAIVVGGGSGHYPAFAGLVGQGLAHGAAMGNLFASPSAQQICSVARAAHNGGGVLLTFGNYAGDVLHFGQAKARLNAEGIPCELLAVTDDISSAPLNEWQKRRGVAGDLMVFKAVSAAAEAGYDLAAVLEVAERANQRTRSLGVAFSGCTLPGAEHPLFTVPEGMMAVGMGIHGEPGIRDVPISTADELAELLVSSLLKEVPHGITTLSGQRISVVLNGLGGVKYEELFVVYRRVSQLLVEQGLTVVEPEVGELVTSFNMAGLSLTLFWLDEELERFWRAPADAPAFRKGSMSPGEPLAERTFVAELEVIPNATAASKAAAHCVAAALNAARDIVLANVTELGRIDAIAGDGDHGIGMERGVIAAADKATEMLERQAGAGTLLQRAADAWADQAGGTSGAIWGVALNALGTVLGDEQRPDGRRVADGVRQAKESVMHFGKAKPGDKTLVDALIPFSLALTQRVETGMSLPEAWQQAAQCAQQAADDTAQLLPKIGRARPLAEKSLGTPDAGAISLAMILDAVSAVLNSDTTSTSSHQTATQAESER val_WT_idx002620 val +mg2+ O=C[C@H](O)[C@H](O)[C@@H](O)CO MLDFKGKNAVITGGSRGIGRAIALGLAKQGANILISYASHDSEADEVLETASKYGVKAHKVKVDQSDPYESIRFAEKAIETFGKVHILVDNAGICPFEDFFRISVDLFEKVWKVNVESHYFITQRIAKNMIENKINGRILLISSISAHVGGEFQTHYTTTKSALNGFMHSIAIVLGKYGILVNSLEPGTILTDINKEDLSNQEKRAYMERRTVVGRLGLPEDMVAPALFLLSDDNTYVTGTELLADGGMLINLQ val_WT_idx005664 val +p65 OCCO MDRIIQSPGKYIQGTGAIKRLGDYLKPLAERWLVVGDKFVLGFAEEMLRKSLADAGLAAEIAPFGGECSHNEINRLRDIAGNAKCTAVLGIGGGKTLDTAKALAHFMNVPVAIAPTIASTDAPCSALSVIYTDEGEFDSYLMLPRNPNMVIVDTQIVAGAPARLLAAGIGDALATWFEARACSRSGATTMAGGKCTQAALALAELCYNTLLEEGEKAMLAAEQHVVTPALERVVEANTYLSGVGFESGGLAAAHAIHNGMTAIPDAHHYYHGEKVAFGTLTQLVLENAPVDEIETVAALCHSVGLPITLAQLDIKGDIPTKMRLVAEAACAEGETIHNMPGGVDSDQVYAALLVADQYGQRFLQEWE val_WT_idx005886 val +galacto-n-biose O=C(/C=C/c1ccccc1)c1ccc(O)cc1O MATPASITNVTVEFLQFPALVTPPASTKSYFLGGAGVRGLNIQEEFVKFTGIGVYLEDKAVSSLGAKWKGKSAAELLDSLDFYRDIIKGPFEKLIRGSKLRTLDGREYVRKVSENCVAHMESVGTYSEAEEKAIEEFRNAFKDQNFPPGSTVFYKQSPTGTLGLSFSKDETIPEHEHAVIDNKPLSEAVLETMIGEIPVSPALKESLATRFHQFFKELEANPNIEN val_WT_idx013748 val +d-galactose OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O MKSLVVVVLLLAVGLGAGQNNKGWWKNAVFYQIYPRSFMDSNNDGIGDLQGIKDKLSHFTESGITAIWLSPIYRSPMVDFGYDISDFKDIDPIFGTTEDLQDLTAEAKKRNLKVILDLVPNHTSDEHNWFQLSVNKTGKYKDYYVWVDPKNGTDPFEKRYPNNWLSVFNGTGWTFNEIRQQFYFHQFYKKQPDLNYRNPEVRKEMKSVMEFWLNNGIDGFRIDAIPHIYEVENISLNEPPIGQNLNLSLHASLNHIYTKDQPETYDLVREWRNFVDEYAKNNNRDEIVLLTEAYTSLNNTLRYYQYGANVPFNFKFITDANSSSTPEQFKTIIDNWVQGTPQNDVPNWVKGNHDRVRVSTRYPGRADHMIMLEMILPGVAVTYYGEEIGMEDNTTIYKYDVRDGCRTPFQWDNSINAGFSKVNESTLEKEWLPVHSSYKNGLNLEQEKKDNISHYHLYTNLTALRKRDVLKEGKLVTEILNKNVLAIVRQNEKEAVSLLINFSKNNTVVNISKLVDEGNNKIYTSSINSKLTANELVNPMAIDIPGDSSVIITSGATIVNYSIMTFLFVVFISFFQR val_WT_idx011086 val +h2o2 N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSDQVSLGVVGIGKIARDQHLPAIDAEPGFKLTACADAHAEVTGVRNYRDLRALLAAERELDAVSLCAPPQVRYAQARAALEAGKHVMLEKPPGATLGEVAVLEALARERGLTLFATWHSRCASAVEPAREWLATRAIRAVQVRWKEDVRRWHPGQQWIWEPGGLGVFDPGINALSIVTRILPRELVLREATLIVPSDVQTPIAAELDCADTDGVPVRAEFDWRHGPVEQWEIAVDTADGVLAISRGGAQLSIAGEPVELGPEREYPALYAHFHALIARGESDVDVRPLRLVADAFLFGRRVQTDAFGR val_MD_idx002980 val +nadh OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MNWDGLYASAFERIRDNIGKVGNVLLAYNTNIDAIKYLEREDLERRIGAAGREEVLPYSEKLPKRIESVPQLLGSILWSIRRGKAAELFVESCSTRFYMRRWGWDELRMGGQVGIMANLLGGVYGVPVIAHVPQLSRLQAELFKDGPIYVPKVEGGKLKLVHPKEFKADEENCIHYIYEFPRGFRVFDFEAPRENRFIGSADDYNTNVVIRPEFEEHFGEIAEKTELAIISGLQALTEGNYREPFETIKEHLDVLEGKGIPAHLEFAFTPDETVRKEILGVLGKFWSVGLNEVELASIMDVMGEKTLAEKLLAHDPVDPIVVTKAMLKLAEKTGVRRIHFHTYGYYLALTDYRGEFVRDALLFAALAAAAKAKLGDVRNIDDVVKAMDVPVNEKAKGVEEALTKEYGMENGIAEVNGYQLAFIPTKIVAKPKSTVGIGDTISSSAFVGEFALR val_WT_idx009552 val +reactive red 22 NCCc1ccc([N+](=O)[O-])cc1 MSNKCDVVVVGGGISGMAAAKLLHDSGLNVVVLEARDRVGGRTYTLRNQKVKYVDLGGSYVGPTQNRILRLAKELGLETYKVNEVERLIHHVKGKSYPFRGPFPPVWNPITYLDHNNFWRTMDDMGREIPSDAPWKAPLAEEWDNMTMKELLDKLCWTESAKQLATLFVNLCVTAETHEVSALWFLWYVKQCGGTTRIISTTNGGQERKFVGGSGQVSERIMDLLGDRVKLERPVIYIDQTRENVLVETLNHEMYEAKYVISAIPPTLGMKIHFNPPLPMMRNQMITRVPLGSVIKCIVYYKEPFWRKKDYCGTMIIDGEEAPVAYTLDDTKPEGNYAAIMGFILAHKARKLARLTKEERLKKLCELYAKVLGSLEALEPVHYEEKNWCEEQYSGGCYTTYFPPGILTQYGRVLRQPVDRIYFAGTETATHWSGWMEGAVEAGERAAREILHAMGKIPEDEIWQSEPESVDVPAQPITTTFLERHLPSVPGLLRLIGLTTIFSATALGFLAHKRGLLVRV val_MD_idx004639 val +datp N[C@H]1C[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O MDKLFSMIEVEVNSQCNRTCWYCPNSVSKRKETGEMDPALYKTLMEQLSSLDFAGRISFHFYGEPLLCKNLDLFVGMTTEYIPRARPIIYTNGDFLTEKRLQTLTELGIQKFIVTQHAGAKHKFRGVYDQLAGADKEKVVYLDHSDLVLSNRGGILDNIPQASKANMSCMVPSNLAVVTVLGNVLPCFEDFNQKMVMGNIGEQHISDIWHNDKFTSFRKMLKEGHRGKSDLCKNCNNVSVQTEEQYDYVL val_WT_idx006349 val +oxaloacetate O=C([O-])/C=C1/C=CC(=O)O1 MVESKEIFFESYDGAKLRTFLARPESPKLAVILIHEIWGLNENIKDIAVRLANEGYLAFAPQLYTRQEDILSPSNIERVMSKVWSIPPEKRSDPNVYQQVLSSLDDKGKRVVETLVLNRSKFEEQMIKDLVKTYDYLHSQGFNKIVSMGFCMGGGLAFQLATEVPLDGAIVFYGRNPQPLEAIQKLKGAVLGLYAGEDPPIDAGLPDLISAMIKYKKDLELKIYPGAYHAFFNDRGRVYNKEASEDAWERVKNFLRRVSK val_WT_idx010507 val +l-glutamate CC(=O)C(=O)[O-] MDKLRVAVVGYGNVGRYALEAVQAAPDMELVGVVRRKVLAATPPELTGVRVVTDISQLEGVQGALLCVPTSSVPEYAEAMLRRGIHTVDSYDIHGDLADLRRRLDPVAREHGAAAVISAGWDPGTDSIIRALLEFMAPKGITYTNFGPGMSMGHSVAVKAIPGVRDALSMTIPAGMGVHKRAVYVELEPGADFAEVERAIKTDPYFVRDETRVTQVESVSALMDVGHGVVMERKGVSGATHNQLFRFEMRINNPALTAQVMVAALRAAARQKPGCYTMIEIPVIDYLPGDREAWIRKLV val_MD_idx004328 val +3-(2,3-dihydroxyphenyl)propanoate O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CO MKKRKILSLIAFLCISFIANAQQKLTSPDNNLVMTFQVDSKGAPTYELTYKNKVVIKPSTLGLELKKEDNTRTDFDWVDRRDLTKLDSKTNLYDGFEVKDTQTATFDETWQPVWGEEKEIRNHYNELAVTLYQPMNDRSIVIRFRLFNDGLGFRYEFPQQKSLNYFVIKEEHSQFGMNGDHIAFWIPGDYDTQEYDYTISRLSEIRGLMKEAITPNSSQTPFSQTGVQTALMMKTDDGLYINLHEAALVDYSCMHLNLDDKNMVFESWLTPDAKGDKGYMQTPCNTPWRTIIVSDDARNILASRITLNLNEPCKIADAASWVKPVKYIGVWWDMITGKGSWAYTDELTSVKLGETDYSKTKPNGKHSANTANVKRYIDFAAAHGFDAVLVEGWNEGWEDWFGNSKDYVFDFVTPYPDFDVKEIHRYAARKGIKMMMHHETSASVRNYERHMDKAYQFMADNGYNSVKSGYVGNIIPRGEHHYGQWMNNHYLYAVKKAADYKIMVNAHEATRPTGICRTYPNLIGNESARGTEYESFGGNKVYHTTILPFTRLVGGPMDYTPGIFETHCNKMNPANNSQVRSTIARQLALYVTMYSPLQMAADIPENYERFMDAFQFIKDVALDWDETNYLEAEPGEYITIARKAKDTDDWYVGCTAGENGHTSKLVFDFLTPGKQYIATVYADAKDADWKENPQAYTIKKGILTNKSKLNLHAANGGGYAISIKEVKDKSEAKGLKRL val_WT_idx003281 val +d-galactose O=C(CO)[C@@H](O)[C@H](O)CO MKFPASVLASVFLFVAETTAALSLSSTYRSGGDRMWQALTLLFSLLPCALVQLTLLFVHRDLSRDRPLVLLLHLLQLGPLFRCFEVFCIYFQSGNNEEPYVSITKKRQMPKNGLSEEIEKEVGQAEGKLITHRSAFSRASVIQAFLGSAPQLTLQLYISVMQQDVTVGRSLLMTISLLSIVYGALRCNILAIKIKYDEYEVKVKPLAYVCIFLWRSFEIATRVVVLVLFTSVLKTWVVVIILINFFSFFLYPWILFWCSGSPFPENIEKALSRVGTTIVLCFLTLLYTGINMFCWSAVQLKIDSPDLISKSHNWYQLLVYYMIRFIENAILLLLWYLFKTDIYMYVCAPLLVLQLLIGYCTAILFMLVFYQFFHPCKKLFSSSVSEGFQRWLRCFCWACRQQKPCEPIGKEDLQSSRDRDETPSSSKTSPEPGQFLNAEDLCSA val_WT_idx002603 val +(s)-2-(4-chloro-2-methylphenoxy)propanoate CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O MTDSSLLRGCVRLVKIISLVACASTIVEAQAGPPDITKHVEVRRTAYGVPHIRADNMEAAGYGLGYVQIEDYGARVAMGLLHARGEMGRWFGPDSIEGDFSARLNYETAVQGYPTLDSDTRAIYDGFAEGVNRYIELHPEEFPGGFTPRFTGYDVLAHEVSDASARQAARFLGRIDPAARRRRAADENVAIIAPIAGGQDPPDVGSNAWAFAPSRTKSGHSILLRNPHLNWNSGYYEAQLTVPGVMDFYGDFRVGSPFGVVGGFNRDLGWSTTNNAPLLSQIYSLDVDSTQTDHYLLDGASIPLQRQLTSVEFRNGNGLSSETRETWRTTLGPVIYRGNGKVYVLKAAGDGDVRGGEQFLRMMRSHSLAEWKDAMRMRARITSNFTYADRAGNILYVWNASIPKLPLPSGGDTAAVPITRTSEAWTSFVPFDSLPQLLNPKGGYVENSNDPPYFTNLQQPLDRSKYPAYFPELRLGLRQQLALDLINNERKLNLQDVLALKQSYRMLLADRVRDDLVKEVRASNPSPDVAKAIDMIARWDKTVAPASRGGVLFEMWWRKYIDHTRPDTMYAVQWTAKAPASTPTGIRFPDRSVDAFKWAVDETTRRFGAPDVAWGDVHRVRVGKVDVPVGGCNGDIGCFRVLWYKDDPDGKREATGGDGWILAVQFDNEPQAYSILAYGESSREDSPHHSDQAAMFARGEMKRVYWMDKDVDAQTVERYRPGEKR val_WT_idx011586 val +n1-methyluracil CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/CSC[C@H](N=C(C)O)C(=O)O MCSLPVPREPLRRVAVTGGTHGNEMSGVYLARHWLHAPAELQRASFSAVPVLANPAATSGCRRYVDHDLNRTFTSSFLNSRPTPDDPYEVTRARELNQLLGPKASGQAFDFVLDLHNTTANMGTCLIAKSSHEVFAMHLCRHLQLQYPELSCQVFLYQRSGEESYNLDSVAKNGLGLELGPQPQGVLRADIFSRMRTLVATVLDFIELFNQGTAFPAFEMEAYRPVGVVDFPRTEAGHLAGTVHPQLQDRDFQPLQPGAPIFQMFSGEDLLYEGESTVYPVFINEAAYYEKGVAFVQTEKFTFTVPAMPALTPAPSPAS val_WT_idx011607 val +nadph CN(C)CC(=O)O MASTPRIVIIGAGIVGTNLADELVTRGWNNITVLDQGPLNMPGGSTSHAPGLVFQTNPSKTMASFAKYTVEKLLSLTEDGVSCFNQVGGLEVATTETRLADLKRKLGYAAAWGIEGRLLSPAECQELYPLLDGENILGGLHVPSDGLASAARAVQLLIKRTESAGVTYRGSTTVTGIEQSGGRVTGVQTADGVIPADIVVSCAGFWGAKIGAMIGMAVPLLPLAHQYVKTTPVPAQQGRNDQPNGARLPILRHQDQDLFYREHGDRYGIGSYAHRPMPVDVDTLGAYAPETVSEHHMPSRLDFTLEDFLPAWEATKQLLPALADSEIEDGFNGIFSFTPDGGPLLGESKELDGFYVAEAVWVTHSAGVAKAMAELLTTGRSETDLGECDITRFEDVQLTPEYVSETSQQNFVEIYDVLHPLQPRLSPRNLRVSPFHARHKELGAFFLEAGGWERPYWFEANAALLKEMPAEWLPPARDAWSGMFSSPIAAAEAWKTRTAVAMYDMTPLKRLEVSGPGALKLLQELTTADLAKKPGAVTYTLLLDHAGGVRSDITVARLSEDTFQLGANGNIDTAYFERAARHQTQSGSATDWVQVRDTTGGTCCIGLWGPLARDLVSKVSDDDFTNDGLKYFRAKNVVIGGIPVTAMRLSYVGELGWELYTSADNGQRLWDALWQAGQPFGVIAAGRAAFSSLRLEKGYRSWGTDMTTEHDPFEAGLGFAVKMAKESFIGKGALEGRTEEASARRLRCLTIDDGRSIVLGKEPVFYKEQAVGYVTSAAYGYTVAKPIAYSYLPGTVSVGDSVDIEYFGRRITATVTEDPLYDPKMTRLRG val_MD_idx000881 val +linoleate C[C@H](N)C(O)=N[C@H](CCC(O)=N[C@@H](CCCCN)C(=O)O)C(=O)O MMHTVISAVANIWTAPDSPRPSDQFMLQPTVMIRDWLERMTYDERLGLCTDNVIQTQVLFGEKVLVTAEQGEWVSVIVPSQPSRKDPRGYPGWMKKYQLEKTKPIHTQHDVMISKPAAFLYRSNGEKEIELSFLTVLPLIAKENGYFKVSTVFGERFVRQSDAVPVSQQKGTAEDIIQTGAFFLGLPYLWGGISGFGFDCSGFMYSIFKANGYSIPRDAGDQAKAGKGVPLDDMKAGDLLFFAYEEGKGAIHHVGLYVGGGKMLHSPKTGKSIEILTLTETIYEKELCAVRRCFSE val_WT_idx011506 val +3-nitroacetophenone N=C(O)c1cccnc1 MGIKLPTLEDLREISKQFNLDLEDEELKSFLQLLKLQLESYERLDSLPDYTPRVKYQRTLGRPPMKEENPYGALVWITSIKGKEEGKLKGKRICIKDNVMIAGIPMLNGSKMLEGFVPHMDATVVSRILDEAGEIVAKTTCEDLCFSGGSHTSYPWPVLNPRNPEYMAGGSSSGSAVAVASGYCDMAVGGDQGGSIRIPSSWVGIYGLKPTHGLVPYTGAFSIEPTLDHLGPMANTVKDVALLLEVIAGRDELDSRQPDSLPPPPVKPYSKLIDGDVKDMKVGIVKEGFNWSNSEKDVDELVLDSAKKLEDYGIKVEDTSIPLHRMGLDIWTPIAIEGATATMILGSGVGWGRKGLFETQIADFFGNSLKSRARDLPNTVKGVLMLGYLMIKMYNNRYYAKARNLSIVLKEAYDSALRKYDALIMPTTPMKAMRYKSEPGFDEYFIMALGMINNTAPFDVTGHPAMNIPVGYSNGLPVGLMIIGRHFEEDKVLKLANVFERIKK val_WT_idx011728 val +thebaine CSCC[C@H](N=CO)C(=O)O MSVLQVLHIPDERLRKVAKPVEEVNAEIQRIVDDMFETMYAEEGIGLAATQVDIHQRIIVIDVSENRDERLVLINPELLEKSGETGIEEGCLSIPEQRALVPRAEKVKIRALDRDGKPFELEADGLLAICIQHEMDHLVGKLFMDYLSPLKQQRIRQKVEKLDRLKARA val_WT_idx003480 val +d-alanine-p-nitroanilide NCCC=O MAPPQTIPRRGLFIGGAWREPCLGRRLPVVNPATEATIGDIPAGTAEDVEIAVAAARDAFSRDGGRHWSRAPGAVRANFLRAIAAKIKDRKSELALLETLDSGKPLDEASGDMDDVAACFEYYADLAEALDGKQQSPISLPMENFKSYVLKEPIGVVGLITPWNYPLLMATWKVAPALAAGCTTILKPSELASVSCLELGAICMEIGLPPGVLNIITGLGPEAGAPLSSHSHVDKVAFTGSTETGKRIMISAAQMVKPVSLELGGKSPLIVFDDIGDIDKAVEWTMFGIFANAGQVCSATSRLLLHEKIAKKFLDRLVAWAKNIKVSDPLEEGCRLGSVISEGQYEKIKKFISTARSEGATILYGGGRPQHLRRGFFLEPTIITDVSTSMQIWQEEVFGPVICVKEFRTESEAVELANDTHYGLAGAVISNDQERCERISKALHSGIIWINCSQPCFVQAPWGGNKRSGFGRELGEWGLDNYLTVKQVTKYCSDEPWGWYQPPSKL val_WT_idx007111 val +2-methylmalonyl-coa C=C(OP(=O)(O)O)C(=O)O MSHSAPPKPATARRSEALTGEIRIPGDKSISHRSFMFGGLASGETRITGLLEGEDVINTGRAMQAMGAKIRKDGDAWIINGVGNGCLLQPEAALDFGNAGTGARLTMGLVGTYDMRTSFIGDASLSKRPMGRVLNPLREMGVQVEAAEGDRMPLTLIGPKTANPITYRVPMASAQVKSAVLLAGLNTPGVTTVIEPVMTRDHTEKMLQGFGADLSVETDKDGVRHIRITGQGKLIGQTIDVPGDPSSTAFPLVAALLVEGSDVTIRNVLMNPTRTGLILTLQEMGADIEVLNARLAGGEDVADLRVKASKLKGVVVPPERAPSMIDEYPVLAIAAAFAEGETVMDGLDELRVKESDRLAAVARGLEANGVDCTEGEMSLTVRGRPDGKGLGGGTVATHLDHRIAMSFLVMGLASEKPVTVDDSTMIATSFPEFMDMMPGLGAKIELSDAR val_WT_idx009176 val +cephaloridine NCC1CCCCC1 MNQKTILVLLILAVITIFALVCVLLVGRGGDGGEPSQLPHCPSVSPSAQPWTHPGQSQLFADLSREELTAVMRFLTQRLGPGLVDAAQARPSDNCVFSVELQLPPKAAALAHLDRGSPPPAREALAIVFFGRQPQPNVSELVVGPLPHPSYMRDVTVERHGGPLPYHRRPVLFQEYLDIDQMIFNRELPQASGLLHHCCFYKHRGRNLVTMTTAPRGLQSGDRATWFGLYYNISGAGFFLHHVGLELLVNHKALDPARWTIQKVFYQGRYYDSLAQLEAQFEAGLVNVVLIPDNGTGGSWSLKSPVPPGPAPPLQFYPQGPRFSVQGSRVASSLWTFSFGLGAFSGPRIFDVRFQGERLVYEISLQEALAIYGGNSPAAMTTRYVDGGFGMGKYTTPLTRGVDCPYLATYVDWHFLLESQAPKTIRDAFCVFEQNQGLPLRRHHSDLYSHYFGGLAETVLVVRSMSTLLNYDYVWDTVFHPSGAIEIRFYATGYISSAFLFGATGKYGNQVSEHTLGTVHTHSAHFKVDLDVAGLENWVWAEDMVFVPMAVPWSPEHQLQRLQVTRKLLEMEEQAAFLVGSATPRYLYLASNHSNKWGHPRGYRIQMLSFAGEPLPQNSSMARGFSWERYQLAVTQRKEEEPSSSSVFNQNDPWAPTVDFSDFINNETIAGKDLVAWVTAGFLHIPHAEDIPNTVTVGNGVGFFLRPYNFFDEDPSFYSADSIYFRGDQDAGACEVNPLACLPQAAACAPDLPAFSHGGFSHN val_WT_idx007620 val +n(omega)-(l-arginino)succinate Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@@H]3C[C@H](N)[C@H](O)[C@H](C)O3)O2)c(=O)nc1O MRVLLSVCGTRGDVEIGVALADRLKALGVQTRMCAPPAAEERLAEVGVPHVPVGLPQHMMLQEGMPPPPPEEEQRLAAMTVEMQFDAVPGAAEGCAAVVAVGDLAAATGVRSVAEKLGLPFFYSVPSPVYLASPHLPPAYDEPTTPGVTDIRVLWEERAARFADRYGPTLNRRRAEIGLPPVEDVFGYGHGERPCWPADPVLAPLQPDVDAVQTGAWLLSDERPLPPELEAFLAAGSPPVHIGFGSSSGRGIADAAKVAVEAIRAQGRRVILSRGWTELVLPDDRDDCFAIDEVNFQALFRRVAAVIHHGSAGTEHVATRAGVPQLVIPRNTDQPYFAGRVAALGIGVAHDGPTPTFESLSAALTTVLAPETRARAEAVAGMVLTDGAAAAADLVLAAVGREKPAVPA val_WT_idx008785 val +hydrazine O=C1C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]1O MRHVLVLNGPNLRRLGTREPDVYGVQTFADLEALCRETGRRLSLHVDVRQTDDEAEMIRWVHEAADSRLPIVINPAAFTHYSYALRDALAQRTAPLVEVHISNPAAREEFRHNSVVAGVADGTIAGFGLYSYVLALQAVAEMLAREEAR val_WT_idx012932 val +2-phospho-d-glycerate N[C@H](CO)C(=O)O MSDVLSQYKGCSVRDLPTPNFVINEEKFDKNCTTMLNNVEKLSQECGVPIKFRAHVKTHKTAKGTLKQLGHGLPLAKRTTRAILVSTLKEAEELLNYQDRQCSDYIDDITYSLPCCVPEFIPLLSNLSRRVNNFQVFVDNIEHLENLKNFGRPASGKKWSVFIKVDMGTKRAGLAFDSPEFLSLLKKLTSSEIKEVIEPYGFRAHAGHSYSSTSINDTQNLLMEEVKAVNSAAKVLCSVDPQFDPSKLTLSVGATPTSNSLKLDNKSTLVKFITTQLVSTLEIHCGNYCMYDLQQVATGCVQDHELSGFVLGTVLSSYPSRGELLSNTGVMCLTREASSIKGFGICADLEHVLKSESFSREWYVARVSQEHGILRPIRNWNETTPLKLGSKIAVLPQHACITMGQFPYYFVVNSEGIVNDVWLPFQKW val_MD_idx008390 val +nadph CCCCC(O)=N[C@H]1CCOC1=O MTVKKLYFIPAGRCMLDHSSVNSALTPGKLLNLPVWCYLLETEEGPILVDTGMPESAVNNEGLCNGTCVEGQILPKMTEEDRIVNILKRVGYEPDDLLYIISSHLHFDHAGGNGAFTNTPIIVQRTEYEAALHREEYMKECILPHLNYKIIEGDYEVVPGVQLLYTPGHSPGHQSLFIETEQSGSVLLTIDASYTKENFEDEVPFAGFDPELALSSIKRLKEVVKKEKPIIFFGHDIEQEKSCRVFPEYI val_MD_idx006688 val +ammonium sulfate C=C(C)CCOP(=O)(O)OP(=O)(O)O MNLEKINELTAQDMAGVNAAILEQLNSDVQLINQLGYYIVSGGGKRIRPMIAVLAARAVGYEGNAHVTIAALIEFIHTATLLHDDVVDESDMRRGKATANAAFGNAASVLVGDFIYTRAFQMMTSLGSLKVLEVMSEAVNVIAEGEVLQLMNVNDPDITEENYMRVIYSKTARLFEAAAQCSGILAGCTPEEEKGLQDYGRYLGTAFQLIDDLLDYNADGEQLGKNVGDDLNEGKPTLPLLHAMHHGTPEQAQMIRTAIEQGNGRHLLEPVLEAMNACGSLEWTRQRAEEEADKAIAALQVLPDTPWREALIGLAHIAVQRDR val_WT_idx002478 val +3alpha-hydroxy-5beta-androstan-17-one Oc1ccc(O)c(O)c1 MSTPVSAEQQAREQDLVERVLRSFDATADPRLKQVMQALTRHLHAFLREVRLTEAEWETGIGFLTDAGHVTNERRQEFILLSDVLGASMQTIAMNNEAHGDATEATVFGPFFVEGSPRIESGGDIAGGAAGEPCWVEGTVTDTDGNPVPDARIEVWEADDDGFYDVQYDDDRTAARAHLLSGPDGGYAFWAITPTPYPIPHDGPVGRMLAATGRSPMRASHLHFMVTAPGRRTLVTHIFVEGDELLDRDSVFGVKDSLVKSFERQPAGAPTPGGREIDGPWSRVRFDIVLAPA val_WT_idx001251 val +nadh COC(=O)C=Cc1ccc(O)cc1 MRPLLGALVGALALSTFVYAQSDFSSNCSSFVEAITLENVTVQSTEFVAAGTNISVYVPESCMSASYQVVSSNLCRATMNVSTSDRSGIRLEAWFPQNYTGRFLSTGNGGIGGCIQYSDLDYAASLGFAAVGANNGHDGMTGEPFLNNPDVITDFAWRSLHTGVIVGKQLVETFYGAPHNKSYYLGCSTGGRQGWKMVQDFPEDFDGVVAGAPAMAFNALLYWSGSFYTVTGTSDDPTFVPVDFWANNIHQAVLDQCDALDGATDGVLENPDLCDFDVTPLICADGNTTDCLTETQAETVRTVLSAIYDGNGTLVYPRLQPGAEVMAGQQQFNGQPFDITQDWYRYVIYNDSTWDPATLTLNDYAVALAQNPAGIETFNGDISAFEAAGGKVLHYHGLMDGLISSDNSKRYYSLVQQTMGKDSSELDDFYRFFPISGMSHCSGGDGAYRIGNMDGGAGTSADDNVLMSMVRWVEEGVAPEVVRGANANVTYWRSHCKWPLTNKYVGPGSYEDESAWQCS val_WT_idx010578 val +oxacillin C=Cc1c2[nH]c(c1C)Cc1[nH]c(c(CCC(=O)O)c1C)Cc1[nH]c(c(C)c1CCC(=O)O)Cc1[nH]c(c(C)c1C=C)C2 MGRTVVVLGGGISGLAASYHLSRAPCPPKVVLVESSERLGGWIRSVRGPNGAIFELGPRGIRPAGALGARTLLLVSELGLDSEVLPVRGDHPAAQNRFLYVGGALHALPTGLRGLLRPSPPFSKPLFWAGLRELTKPRGKEPDETVHSFAQRRLGPEVASLAMDSLCRGVFAGNSRELSIRSCFPSLFQAEQTHRSILLGLLLGAGRTPQPDSALIRQALAERWSQWSLRGGLEMLPQALETHLTSRGVSVLRGQPVCGLSLQAEGRWKVSLRDSSLEADHVISAIPASVLSELLPAEAAPLARALSAITAVSVAVVNLQYQGAHLPVQGFGHLVPSSEDPGVLGIVYDSVAFPEQDGSPPGLRVTVMLGGSWLQTLEASGCVLSQELFQQRAQEAAATQLGLKEMPSHCLVHLHKNCIPQYTLGHWQKLESARQFLTAHRLPLTLAGASYEGVAVNDCIESGRQAAVSVLGTEPNS val_WT_idx007435 val +l-serine C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MFNDRVIVKKSPLGGYGVFARKSFEKGELVEECLCIVRHNDDWGTALEDYLFSRKNMSAMALGFGAIFNHSKDPNARHELTAGLKRMRIFTIKPIAIGEEITISYGDDGWLSRPRLTQN val_MD_idx004895 val +2,6-dimethoxyphenol O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1 MAASSTNARLTNPPRLLSKPRLSPTSVANLRFPAADFSTRFFADSSSPRLRSVPFPVVFSDQRRRRSMEPSNVYVASNSTEMEIGSHDIVKNPSLICAPVMADSIDKMVIETSKAHELGADLVEIRLDWLKDFNPLEDLKTIIKKSPLPTLFTYRPKWEGGQYEGDENERRDVLRLAMELGADYIDVELQVASEFIKSIDGKKPGKFKVIVSSHNYQNTPSVEDLDGLVARIQQTGADIVKIATTAVDIADVARMFHITSKAQVPTIGLVMGERGLMSRILCSKFGGYLTFGTLDSSKVSAPGQPTIKDLLDLYNFRRIGPDTKVYGIIGKPVSHSKSPIVHNQAFKSVDFNGVYVHLLVDNLVSFLQAYSSSDFAGFSCAIPHKEAALQCCDEVDPLAKSIGAVNTILRRKSDGKLLGYNTDCIGSISAIEDGLRSSGDPSSVPSSSSPLASKTVVVIGAGGAGKALAYGAKEKGAKVVIANRTYERALELAEAIGGKALSLTDLDNYHPEDGMVLANTTSMGMQPNVEETPISKDALKHYALVFDAVYTPRITRLLREAEESGAITVSGSEMFVRQAYEQFEIFTGLPAPKELYWQIMSKY val_MD_idx002743 val +s-adenosyl-l-methionine N#Cc1ccc(C(N)=O)cc1 MDGIHDLGGRAGLGPIKPESDEPVFHSDWERSVLTMFPAMALAGAFNLDQFRGAMEQIPPHDYLTSQYYEHWMHAMIHHGIEAGIFDSDELDRRTQYYMDHPDDTTPTRQDPQLVETISQLITHGADYRRPTDTEAAFAVGDKVIVRSDASPNTHTRRAGYVRGRVGEVVATHGAYVFPDTNALGAGESPEHLYTVRFSATELWGEPAAPNVVNHIDVFEPYLLPA val_WT_idx013041 val +glyceraldehyde O=P([O-])([O-])[O-] MENGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYGEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFAMYEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGMSTVPEVIVARHCGLRVFGFSLITNKVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLPDKAS val_MD_idx001117 val +pregnanediol CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O MMLSATQPLSEKLPAHGCRHVAIIMDGNGRWAKKQGKIRAFGHKAGAKSVRRAVSFAANNGIEALTLYAFSSENWNAPAQEVSALMELFVWALDSEVKSLHRHNVRLRIIGDTSRFNSRLQERIRKSEALTAGNTGLTLNIAANYGGRWDIVQGVRQLAEKVQQGNLQPDQIDEEMLNQHVCMHELAPVDLVIRTGGEHRISNFLLWQIAYAELYFTDVLWPDFDEQDFEGALNAFANRERRFGGTEPGDETA val_MD_idx001223 val +atp Cl.[O-]c1cc(-c2[o+]c3cc(O)cc(O)c3cc2O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O MATNQEAGRHQEVGHKSLLQSDALYQYILETSVYPREPESMKELRELTAQHPWNIMTTSADEGQFLNMLLKLINAKNTMEIGVYTGYSLLATALALPDDGKILAMDINKENYELGLPVIQKAGVAHKIDFKEGPALPVLDQMIEDGKYHGSFDFIFVDADKDNYLNYHKRLIDLVKVGGIIGYDNTLWNGSVVAPPDAPLRKYVRYYRDFVLELNKALAADPRIEICMLPVGDGITLCRRLS val_WT_idx008024 val +nitrocefin CSCC[C@@H](N=C(C)O)C(=O)O MPKYPHYDLLVRGGTVIDGSKAPRFVSDVGVRQGRIAALGDLRSHTADEVVDATGMIVAPGFIDSHTHDDQAVLSQAEMSYKVSQGVTTVVTGNCGLSAAPLNTDIHLPSPIDILQTPRGQRYSTFAAYLAALRATPSSVNVVPLVGHTTLRAVVMDPLDRAATPDEVAQMRLLLEEALGAGALGISTGTWYPPARYATTEELLGVCAPLASHGAMYVTHMRHEDHRVMDALEETFHIGRTLGVTVLVSHHKVMHSANFGLTRETLPFILETMKKQPVCLDCYPYTAGSTMILTDPDMLKNRVTIASSEPHPECAGRDLDDIAQEWGVSVVQAAERLRPGTAIYHFIDETEMQKIMAFDETMIGSDGIPVGNKPHPRLWGTFPRVLGRYSRELSLFPLETAVWKMTGLTARNFGLLDRGEIQVGHHADLVVFDADTVKDRATYENPTLAAEGIAHVVVNGSLTWSAGAHTGARRGAVLCRASATVEGP val_MD_idx007374 val +nadh CC(C)CC(=O)[O-] MSASQRHDRGAERILVINPGSTTTKVALFEGEVPLFDETVEHGKESLRAFPAVTDQFAFRLRAVKDVLEHHGVLDTPLDAVAGRGGLLAPMQGGTWRVGPAMLATLAEARHGEHPCNLGAALARHFADLHGVEAYIVDPVVTDEMDDVARYTGLPQIRRRSVFHALSHRAAARVAASRCGVAYEEGRFLVAHMGGGVSVAAHRCGRIVDVVNALDGDGPITAERTGRLPVLPVLDLIERGLQTFESMRRIVLREGGLWAHCGTNDLREVERRMETGDAAAAAIFDALAYTIAKELASLAPAVLGTARGGVTTVTAVVLTGGMARSVRLTSRLEAHLGWLGPMVVLPDVEEMRALTQGVLRVLRGEEVAKEYV val_WT_idx009907 val +l-phenylalanine CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C MLLLGLLLLLPLLAGARLLWNWWKLRSLHLPPLAPGFLHLLQPDLPIYLLGLTQKFGPIYRLHLGLQDVVVLNSKRTIEEAMVKKWADFAGRPEPLTYKLVSRNYPDLSLGDYSLLWKAHKKLTRSALLLGIRDSMEPVVEQLTQEFCERMRAQPGTPVAIEEEFSLLTCSIICYLTFGDKIKDDNLMPAYYKCIQEVLKTWSHWSIQIVDVIPFLRFFPNPGLRRLKQAIEKRDHIVEMQLRQHKESLVAGQWRDMMDYMLQGVAQPSMEEGSGQLLEGHVHMAAVDLLICGTETTANTLSWAVVFLLHHPEIQQRLQEELDHELGPGASSSRVPYKDRARLPLLNATIAEVLRLRPVVPLALPHRTTRPSSISGYDIPEGTVIIPNLQGAHLDETVWERPHEFWPDRFLEPGKNSRALAFGCGARVCLGEPLARLELFVVLTRLLQAFTLLPSGDALPSLQPLPHCSVILKMQPFQVRLQPRGMGAHSPGQSQ val_MD_idx003732 val +thiocyanate O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O YVAFLKLFLETAEKHFMVGHRVHYYVFTDQPAAVPRVTLGTGRQLSVLEVGAYKRWQDVSMRRMEMISDFCERRFLSEVDYLVCVDVDMEFRDHVGVEILTPLFGTPHPSFYGSSREAFTYERRPQSQAYIPKDEGDFYYMGAFFGGSVQEVQRLTRACHQAMMVDQANGIEAVWHDESHLNKYLLRHKPTKVLSPEYLWDQQLLGWPAVLRKLRITAVPKNHQAVRNP val_MD_idx005378 val +(r)-amygdalin CC(O)C(O)C1CNc2[nH]c(=N)nc(O)c2N1 MPTPDATTPQAKGFRRAVSELDAKQAEAIMVRGQGAPGPSLTGSPWPGTAAPAASYTPTPRSPRFIGRRQSLIEDARKEREAAVAAAAAAVPSEPGDPLEAVAFEEKEGKAVLNLLFSPRATKPSALSRAVKVFETFEAKIHHLETRPAQRPRAGGPHLEYFVRLEVRRGDLAALLSGVRQVSEDVRSPAGPKVPWFPRKVSELDKCHHLVTKFDPDLDLDHPGFSDQVYRQRRKLIAEIAFQYRHGDPIPRVEYTAEEIATWKEVYTTLKGLYATHACGEHLEAFALLERFSGYREDNIPQLEDVSRFLKERTGFQLRPVAGLLSARDFLASLAFRVFQCTQYIRHASSPMHSPEPDCCHELLGHVPMLADRTFAQFSQDIGLASLGASDEEIEKLSTLYWFTVEFGLCKQNGEVKAYGAGLLSSYGELLHCLSEEPEIRAFDPEAAAVQPYQDQTYQSVYFVSESFSDAKDKLRSYASRIQRPFSVKFDPYTLAIDVLDSPQAVRRSLEGVQDELDTLAHALSAIG val_WT_idx006953 val +co2+ N[C@@H](CSCSC[C@H](N)C(=O)O)C(=O)O MASKQNDKDGAVRRDASFECGVKAGDWLPGFTPREETVYVHGGVEPDPLTGAILPPIYQNTTFVQESVENYLSKGFAYSRTSNPTVLSLEKKIAEIEGGFGACCFATGMAATVTIFSAFLAPGDHCLVTNCSYGGTNRCARLHFSKYNIDFEFIDFRDPTNVEKAIRPQTKVVFSESPCNPTLYLADIEAISQICKEKKVLHVCDSTFATPYMMRPLDLGADIVVQSTTKYYDGHNCTLGGAVISSTKEIHDKVFFLRNVMGNIMSAQTAFYTLLTLKTLPIRVEKQSANAQKIAEFLSKHHKVEHVIYPGIPSFPQKELALKQHKNVHGGMLAFEVKGGTEAGIRMMNHVPRPWSLCENLGACESIITCPAVFTHANMLREDRLKVGITDGFIRVSVGIEDVNDLIDGLDYALSKA val_MD_idx008466 val +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MGKKVAIIGAGVSGLASIRSCLEEGLEPTCFEKSNDIGGLWKFSDHAEEGRASIYKSVFSNSSKEMMCFPDFPFPDDFPNFMHNSKIQEYIIAFAKEKNLLKYIQFKTFVSSVNKHPDFATTGQWDVTTERDGKKESAVFDAVMVCSGHHVYPNLPKESFPGLNHFKGKCFHSRDYKEPGVFNGKRVLVVGLGNSGCDIATELSRTAEQVMISSRSGSWVMSRVWDNGYPWDMLLVTRFGTFLKNNLPTAISDWLYVKQMNARFKHENYGLMPLNGVLRKEPVFNDELPASILCGIVSVKPNVKEFTETSAIFEDGTIFEGIDCVIFATGYSFAYPFLDESIIKSRNNEIILFKGVFPPLLEKSTIAVIGFVQSLGAAIPTVDLQSRWAAQVIKGTCTLPSMEDMMNDINEKMEKKRKWFGKSETIQTDYIVYMDELSSFIGAKPNIPWLFLTDPKLAMEVYFGPCSPYQFRLVGPGQWPGARNAILTQWDRSLKPMQTRVVGRLQKPCFFFHWLKLFAIPILLIAVFLVLT val_WT_idx001322 val +thiosulfate Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C MDIWYGTAAVPKDLDNSAVTIGVFDGVHRGHQKLINATVEKAREVGAKAIMVTFDPHPVSVFLPRRAPLGITTLAERFALAESFGIDGVLVIDFTRELSGTSPEKYVEFLLEDTLHASHVVVGANFTFGENAAGTADSLRQICQSRLTVDVIDLLDDEGVRISSTTVREFLSEGDVARANWALGRHFYVTGPVVRGAGRGGKALGFPTANQYFHDTVALPADGVYAGWLTILPTEAPVSGNMEPEVAYAAAISVGTNPTFGDEQRSVESFVLDRDADLYGHDVKVEFVDHVRAMEKFDSVEQLLEVMAKDVQKTRTLLAQDVQAHKMAPETYFLQAES val_MD_idx006438 val +isocitrate C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MPMRIERDLHMAIGNGETSYTKNSRIQEKAMFQMKSVLEEATRAVCTTLLPQTMVVADLGCSSGPNTLRFVTEVTRIIAHHCKLEHNRRHDHLPQLQFFLNDLPGNDFNNLFQLIEQFNKSSTTHKGDAATEALQPPCYISGLPGSYYTRIFPSESVHLFHSLFCLQWRSQAPEQLKGTQKSCLDIYITKTMSPSMVKLFQQQFQKDFSLFLRLRYEELVSGGQMVLTFIGRKHEDVFTGESNHLYGLLAQSLKSLVDEGLVEKEKLESFYLPIYSPSVGEVEAIVKQLGLFNMNHVKVFEINWDPYDDSEGDDVHNSIESGENVAKCLRAVMEPLVASQFGERILDELFKEYARRVAKHLENEKTKHAVLVLSIEKAIIHV val_WT_idx002068 val +cefotaxime CCCCC/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MGFLDGKRILLTGLLSNRSIAYGIAKACKREGAELAFTYVGDRFKDRITEFAAEFGSELVFPCDVADDAQIDALFASLKTHWDSLDGLVHSIGFAPREAIAGDFLDGLTRENFRIAHDISAYSFPALAKAALPMLSDDASLLTLSYLGAERAIPNYNTMGLAKAALEASVRYLAVSLGAKGVRVNAISAGPIKTLAASGIKSFGKILDFVESNSPLKRNVTIEQVGNAGAFLLSDLASGVTAEVMHVDSGFNAVVGGMAGLEE val_WT_idx007424 val +1-pyrroline-2-carboxylate CSCC[C@@H](N)C(=O)O MAKIVVIGAGVAGLTTALQLLRKGHEVTIVSEFTPGDLSIGYTSPWAGANWLTFYDGGKLADYDAVSYPILRELARSSPEAGIRLISQRSHVLKRDLPKLEVAMSAICQRNPWFKNTVDSFEIIEDRSRIVHDDVAYLVEFRSVCIHTGVYLNWLMSQCLSLGATVVKRRVNHIKDANLLHSSGSRPDVIVNCSGLFARFLGGVEDKKMYPIRGQVVLVRNSLPFMASFSSTPEKENEDEALYIMTRFDGTSIIGGCAQPNNWSSEPDPSLTHRILSRALDRFPELTKDGPLDIVRECVGHRPGREGGPRVELEKIPGVGFVVHNYGAAGAGYQSSYGMADEAVSYVERALTRPNL val_MD_idx004536 val +o2 CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MLLFMFSIISFGNENQFMKEIFERKGLNGTFVVYDLKNDKIDYYNLDRANERFYPASSFKIFNTLIGLENGIVKNVDEMFYYYDGSKVFLDSWAKDSNLRYAIKVSQVPAYKKLARELGKERMQEGLNKLNYGNKEIGSEIDKFWLEGPLKISAMEQVKLLNLLSQSKLPFKLENQEQVKDITILEKKDDFILHGKTGWATDNIVVPIGWFVGWIETSDNIYSFAINLDISDSKFLPKREEIVREYFKNINVIK val_WT_idx011875 val +sarcosine CCC(=O)C(=O)O MDKLRVAVVGYGNVGRYALEAVQAAPDMELVGVVRRKVLAATPPELTGVRVVTDISQLEGVQGALLCVPTRSVPEYAEAMLRRGIHTVDSYDIHGDLADLRRRLDPVAREHGAAAVISAGLDPGTDSIIRALLEFMAPKGITYTNFGPGMSMGHSVAVKAIPGVRDALSMTIPAGMGVHKRAVYVELEPGADFAEVERAIKTDPYFVRDETRVTQVESVSALMDVGIGVVMERKGVSGATHNQLFRFEMRINNPALTAQVMVAALRAAARQKPGCYTMIEIPVIDYLPGDREAWIRKLV val_MD_idx004348 val +penicillin g COc1cc(C=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)O)ccc1O MTIESVKDAVKDTVCVTGANGFVASWLVKLLLERGYTVHGTVRNPDDERNDHLKAFDGAKERLSLWKADILDYESISAATKGCQGIFHTACPVTDDLGIVQEPAVRGTLNILKAAVEHHVKRVVLTSSVGSVYMDPKRPVEEVVSEEMWSDVQYLKDTRNGYCLAKTLAESAAWEFANQSHVDMVTVNPSVVLGPLLQSTMNASTTHILKYLTGATKVYTNHCQAYVDVRDVAEAHILVYEEPSACGRYLCAENILHRGEVVEAMAKLFPDYPIPRKPKDDSPRVKSWKISTKRLQDLGLKFRPFEEYIADTVHSLQEKGFIQ val_WT_idx007201 val +cephalothin N#Cc1ccccn1 MVEYTNTFKVAAVQAQPVWFDAAKTVDKTVSIIAEAARNGCELVAFPEVFIPGYPYHIWVDSPLAGMAKFAVRYHENSLTMDSPHVQRLLDAARDHNIAVVVGISERDGGSLYMTQLVIDADGQLVARRRKLKPTHVERSVAGEGNGSDISVYDMPFARLGALNCWEHFQTLTKYAMYSMHEQVHVASWPGMSLYQPEVPAFGVDAQLTATRMYALEGQTFVVCTTQVVTPEAHEFFCDNDEQRKLIGRGGGFARIIGPDGRDLATPLAEDEEGILYADIDLSAITLAKQAADPVGHYSRPDVLSLNFNQRHTTPVNTAISTIHATHTLVPQSGALDGVRELNGADEQRALPSTHSDETDRATASI val_MD_idx007553 val +glyoxylate O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1 MGKLVLYGVEASPPVRACKLTLDALGLQYEYRLVNLLAGEHKTKEFSLKNPQHTVPVLEDDGKFIWESHAICAYLVRRYAKSDDLYPKDYFKRALVDQRLHFESGVLFQGCIRNIAIPLFYKNITEVPRSQIDAIYEAYDFLEAFIGNQAYLCGPVITIADYSVVSSVSSLVGLAAIDAKRYPKLNGWLDRMAAQPNYQSLNGNGAQMLIDMFSSKITKIV val_WT_idx002391 val +tetrahydrofolate C[C@H](O)[C@H](N)C(=O)O MTTELSADSRITALTAPLSAADIDEAARRISGVVTESPLQYCERLSEATGANVYLKREDLQAVRSYKVRGAFNLMAQLSAEELAAGVVCSSAGNHAQGFAMACRTMKTHGRVYVPAKTPKQKRDRIRYHGREFIELIAVGATYDLAAAAALEDVARTGATLVPPYDDLRTMAGQGTIAAELLDQLDTEPDLVIVPVGGGGCIAGITTYLAARTDNTSVLGVEPAGAASMIAALAAGEPVTLADVDQFVDGAAVARAGQKPFEALAAAGDMVSLTTVDEGAVCTAMLDLYQNEGIIAEPAGALSVAALLEADIEPGSTVVCLISGGNNDVSRYNEVLERSLVHLGLKHYFLVDFPQEPGALRRFLDEVLGPGDDITLFEYVKRNNRETGEALVGVELSSAADLEGLLARMGQSDIHVELLEPGSPTYRYLT val_WT_idx013197 val +benzyl alcohol Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MIVDVILSAIDLKRAVQRKAPRLGRVRAVAIGKGAIAMVQGLAEVSDIEDGIAVSPIEGPVPKSVKLYVADHPTPSHRSFKAGEAVLDYVSSLSRGERVVFLVSGGASSLAEVPLIPEDDFLITWGLLLRSGLDIHQMNAIRKRISAIKGGKLGAMAVARGAYVYNLIASDVPCDDPSDVGSGPAVPDSSTAEEALTSLKIAGLWERMPITARTAIEEALRGKDTPKEFRHEALVIAKNLDVLTEIQRVTGGRIVTSCLVGEARELGRYAAYLARETGTPLLLGGEPTVTVRGGGRGGRTTEFALSFILASRRYAVFAMATDGLDGNTGVAGVWADPGLLGELVKRGDVSSYFAENNTLEPFAETGRVVRTGPTGSNLNIVFYIDEWSRMKPLLEPRS val_WT_idx009575 val +glycol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MGKVLQKEAFGLAAKDNSGVLSPFSFTRRETGEKDVRFKVLFCGICHSDLHMVKNEWGMSTYPLVPGHEIVGVVTEVGAKVTKFKTGEKVGVGCLVSSCGSCDSCTEGMENYCPKSIQTYGFPYYDNTITYGGYSDHMVCEEGFVIRIPDNLPLDAAAPLLCAGITVYSPMKYHGLDKPGMHIGVVGLGGLGHVGVKFAKAMGTKVTVISTSEKKRDEAINRLGADAFLVSRDPKQIKDAMGTMDGIIDTVSATHSLLPLLGLLKHKGKLVMVGAPEKPLELPVMPLIFERKMVMGSMIGGIKETQEMIDMAGKHNITADIELISADYVNTAMERLEKADVRYRFVIDVANTLKPNPNL val_WT_idx000394 val +d-ala O=C=O MSPQTETKSSVGFKAGVKDYKLTYYTPEYETKDTDILAAFRVTPQPGVPPEEAGAAVAAESSTGTWTTVWTDGLTSLDRYKGRCYGIEPVPGEENQYICYVAYPLDLFEEGSVTNMFTSIVGNVFGFKALRALRLEDLRIPTAYVKTFQGPPHGIQVERDKLNKYGRPLLGCTIKPKLGLSAKNYGRAVYECLRGGLDFTKDDENVNSQPFMRWRDRFLFCAEAIFKSQAETGEIKGHYLNATAGTCEDMMKRAVFARELGVPIVMHDYLTGGFTANTTLAHYCRDNGLLLHIHRAMHAVIDRQKNHGMHFRVLAKALRMSGGDHIHAGTVVGKLEGEREITLGFVDLLRDDFIEKDRSRGIYFTQDWVSLPGVLPVASGGIHVWHMPALTEIFGDDSVLQFGGGTLGHPWGNAPGAVANRVALEACVQARNEGRDLATEGNEIIREATKWSPELAAACEVWK val_WT_idx012642 val +nadph CCCCC[C@@H](/C=C/C=C\CCCCCCCC(=O)O)OO MFSAGHKIKGTVVLMPKNELEVNPDGSAVDNLNAFLGRSVSLQLISATKADAHGKGKVGKDTFLEGINTSLPTLGAGESAFNIHFEWDGSMGIPGAFYIKNYMQVEFFLKSLTLEAISNQGTIRFVCNSWVYNTKLYKSVRIFFANHTYVPSETPAPLVSYREEELKSLRGNGTGERKEYDRIYDYDVYNDLGNPDKSEKLARPVLGGSSTFPYPRRGRTGRGPTVTDPNTEKQGEVFYVPRDENLGHLKSKDALEIGTKSLSQIVQPAFESAFDLKSTPIEFHSFQDVHDLYEGGIKLPRDVISTIIPLPVIKELYRTDGQHILKFPQPHVVQVSQSAWMTDEEFAREMIAGVNPCVIRGLEEFPPKSNLDPAIYGDQSSKITADSLDLDGYTMDEALGSRRLFMLDYHDIFMPYVRQINQLNSAKTYATRTILFLREDGTLKPVAIELSLPHSAGDLSAAVSQVVLPAKEGVESTIWLLAKAYVIVNDSCYHQLMSHWLNTHAAMEPFVIATHRHLSVLHPIYKLLTPHYRNNMNINALARQSLINANGIIETTFLPSKYSVEMSSAVYKNWVFTDQALPADLIKRGVAIKDPSTPHGVRLLIEDYPYAADGLEIWAAIKTWVQEYVPLYYARDDDVKNDSELQHWWKEAVEKGHGDLKDKPWWPKLQTLEDLVEVCLIIIWIASALHAAVNFGQYPYGGLIMNRPTASRRLLPEKGTPEYEEMINNHEKAYLRTITSKLPTLISLSVIEILSTHASDEVYLGQRDNPHWTSDSKALQAFQKFGNKLKEIEEKLVRRNNDPSLQGNRLGPVQLPYTLLYPSSEEGLTFRGIPNSISI val_WT_idx001229 val +d-alanine OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MYEPKPEHRFTFGLWTVGNVGRDPFGDAVRERLDPVYVVHKLAELGAYGVNLHDEDLIPRGTPPQERDQIVRRFKKALDETGLKVPMVTANLFSDPAFKDGAFTSPDPWVRAYALRKSLETMDLGAELGAEIYVVWPGREGAEVEATGKARKVWDWVREALNFMAAYAEDQGYGYRFALEPKPNEPRGDIYFATVGSMLAFIHTLDRPERFGLNPEFAHETMAGLNFVHAVAQALDAGKLFHIDLNDQRMSRFDQDLRFGSENLKAAFFLVDLLESSGYQGPRHFDAHALRTEDEEGVWAFARGCMRTYLILKERAEAFREDPEVKELLAAYYQEDPAALALLGPYSREKAEALKRAELPLEAKRRRGYALERLDQLAVEYLLGVRG val_WT_idx004404 val +ethanol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MPANYDFTDKRILVTGASQGIGKEICLSLAKAGAQVIAFARNEANLLSLVKETTSLRYTIIPIVGDVSANEEVLFKLIVPHFPIHGLVNNAGIATNHAIGQITQQSIDRTFAVNVRGPILIAQLVARNFVDRQIKGSIVNISSQAAIRPLDNHTVYCASKAALDMVTRCLANELGSQNIRVNSVNPTVVMTDMGRDNWSDPDKKKKMLDRMPIKRFAEVDEVVNAVLFLLSDNASMTTGSTLPVDGGFSNN val_WT_idx000256 val +s-adenosyl-l-methionine O=CC[C@@H](O)[C@H](O)[C@H](O)CO MGLFAGKGVLVTGGARGIGRAIAQAFAREGALVALCDLRPEGKEVAEAIGGAFFQVDLEDERERVRFVEEAAYALGRVDVLVNNAAIAAPGSALTVRLPEWRRVLEVNLTAPMHLSALAAREMRKVGGGAIVNVASVQGLFAEQENAAYNASKGGLVNLTRSLALDLAPLRIRVNAVAPGAIATEAVLEAIALSPDPERTRRDWEDLHALRRLGKPEEVAEAVLFLASEKASFITGAILPVDGGMTASFMMAGRPV val_WT_idx004883 val +6-phospho-d-gluconate O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MAEKVLVTGGAGYIGSHTVLELLEAGYLPVVIDNFHNAFRGGGSLPESLRRVQELTGRSVEFEEMDILDQGALQRLFKKYSFMAVIHFAELKAVGESVQKPLDYYRVNLTGTIQLLEIMKAHGVKNLVFSSSATVYGNPQYLPLDEAHPTGGCTNPYGKSKFFIEEMIRDLCQADKTWNAVLLRYFNPTGAHASGCIGEDPQGIPNNLMPYVSQVAIGRREALNVFGNDYDTEDGTGVRDYIHVVDLAKGHIAALRKLKEQCGCRIYNLGTGTGYSVLQMVQAMEKASGKKIPYKVVARREGDVAACYANPSLAQEELGWTAALGLDRMCEDLWRWQKQNPSGFGTQA val_MD_idx002272 val +n(omega)-(l-arginino)succinate O=C[C@H](O)[C@@H](F)[C@H](O)[C@H](O)CO MKTQIINGVSLPNIPWQDKPADCKDVIWRYDANPIIPRDQLPTSNSIFNSAVVPYESEKGKFAGVFRVDDKCRNMELHAGFSKDGIHWDINPDRIVFEQAEKSTEEVNQWGYGYDPRVCFIEDRFWVTWCNAYGWKPTIGVAYTFDFKTFYQCENAFLPFNRNGVLFPRKINGKYVMFSRPSDSGHTPFGDMFISQSPDMKYWGEHRHVMGPLRAWESKKIGAGPIPIETSEGWLCFYHGVLESCNGFVYSFSACILDKDEPWKVKYRCAEYLLSPQKIYECVGDVQNVTFPCATLVDADTGRIAIYYGCADTCVSMAFTTVDDVVDYVKSHSSV val_WT_idx008733 val +sisomicin N=C(O)N[C@@H]1N=C(O)N=C1O MRILVVNVNTTASITETIAEQARAVASPGTEIVGLTPYFGAESVEGNFESYLAAIAVMDRVMAYDQPFDAVIQAGYGEHGREGLQELLNVPVVDITEAAASTAMFLGHAYSVVTTLDRTVPLIEDRLKLAGLYQRCASVRASGMAVLELEEDPVAAMEAIVRQAELAIREDKAEVICLGCGGMAGLDEQIRQRTGVPVVDGVTAAVTIAESLVRLGLSTSKIRTYATPRPKKVIGWPGRLGR val_WT_idx013542 val +nitrocefin NCc1ccncc1 MSQSPDVIEQQHTNRVPKDKQPFPSAQHRHPLDPLRWDEILLARSVLLNSSLLTEGHPTVHIITLETPEKEEVLNWKPGQLPAPLRRAYVETILFGKTHKIVVDVAAGALVSDEIHHAPGYPSLSSNDILIVATLPSTHPPFLQSLKARGVGVSDVVCLPISPGWFGIPEEEGKRLVKALCYNKNGSANVFMRPLEGIVILLDLDRKQILKYVDDRKVPIPKVEGTDYRLFAQKPPLMKPLNPISLEQPLGPSFKVEGNLVKWANWEFHVRPDFRAGMVISQAVIHDPETGEARSVLYEGFPSELFVPYMDPSEGWYFKTYMDSGEYGLGMLALPLQPLNDCPRNAHYFDAVFAGPDGNPYVTPNILCVFERYAGDVAWRHSEAFVQDFEVHEVRPKVTLVVRMVGSVGNYDYIFDWEFQTDGILRVNVGMTGLLMVKATSINSIAENIVDLHGTLVSENTIGVFHDHFINFHLDLDIDGLTNTFIKKILKRKNVVNNESPRKSYWTTENQIAETEDDAKIRLKAFEPSEFHIVNSKKRTRLGNPVGYRIVPGFTADSLLSSVDPPQHRAAFIDNQIWVTPLNKSERWAGGLFVYESHGEDTLAVWSKRNRAIQGRDIVLWYTMGFHHVPCQEDFPIMPTLSGSFELKPSNFLERNPILKTLPNYPSQLPKCSIGSHVDER val_WT_idx007609 val +nadph O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O MENGYTYEDYKNTAEWLLSHTKHRPQVAIICGAGLGGLTDKLTQAQIFDYGEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMYEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGMSTVPEVIVARHCGLRVFGFSLITNKVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLPDKAS val_MD_idx001121 val +coniferyl aldehyde Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MPKKKPTPIQLNPAPDGSAVNGTSSAETNLEALQKKLEELELDEQQRKRLEAFLTQKQKVGELKDDDFEKISELGAGNGGVVFKVSHKPSGLVMARKLIHLEIKPAIRNQIIRELQVLHECNSPYIVGFYGAFYSDGEISICMEHMDGGSLDQVLKKAGRIPEQILGKVSIAVIKGLTYLREKHKIMHRDVKPSNILVNSRGEIKLCDFGVSGQLIDSMANSFVGTRSYMSPERLQGTHYSVQSDIWSMGLSLVEMAVGRYPIPPPDAKELELMFGCQVEGDAAETPPRPRTPGRPLSSYGMDSRPPMAIFELLDYIVNEPPPKLPSGVFSLEFQDFVNKCLIKNPAERADLKQLMVHAFIKRSDAEEVDFAGWLCSTIGLNQPSTPTHAAGV val_WT_idx009846 val +d-ribose 5-phosphate OC[C@@H]1CC[C@H](n2cnc3c(O)ncnc32)O1 MENGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYGEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMIEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGMSTVPEVIVARHCGLRVFGFSLITNKVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLPDKAS val_MD_idx005428 val +nadp+ Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MLDLVVIGHVSIDTLIFPDGRRVTMPGGAAAGVATSAALAGAKVGLVTKIGTDFPKEWLQALSSVLDISGVQILPGKTIHIQMIYHEDGSVDAPVEMGVAQKMGEIPIPEEYLDAKVFHISPIPPEEQLKLLNRLKGKRVTVDFNPTYKEEYIKRRDLLREIVSRVEIVFPNEREALMITGAEDVKDAARILHGWGAKLVVITRGEKGVLVYDGSFREFPALPIKPEEIVDPTGGGDAFAGGFLAGYSRGRPLEECVRLGLERAREVLKKWGDWSITV val_WT_idx009664 val +atp O=C1C=CC(=Nc2cc(Cl)c(O)c(Cl)c2)C=C1 MFLDTTPFRADEPYDVFIAGSGPIGATFAKLCVDANLRVCMVEIGAADSFTSKPMKGDPNAPRSVQFGPGQVPIPGYHKKNEIEYQKDIDRFVNVIKGALSTCSIPTSNNHIATLDPSVVSNSLDKPFISLGKNPAQNPFVNLGAEAVTRGVGGMSTHWTCATPEFFAPADFNAPHRERPKLSTDAAEDARIWKDLYAQAKEIIGTSTTEFDHSIRHNLVLRKYNDIFQKENVIREFSPLPLACHRLTDPDYVEWHATDRILEELFTDPVKRGRFTLLTNHRCTKLVFKHYRPGEENEVDYALVEDLLPHMQNPGNPASVKKIYARSYVVACGAVATAQVLANSHIPPDDVVIPFPGGEKGSGGGERDATIPTPLMPMLGKYITEQPMTFCQVVLDSSLMEVVRNPPWPGLDWWKEKVARHVEAFPNDPIPIPFRDPEPQVTIKFTEEHPWHVQIHRDAFSYGAVAENMDTRVIVDYRFFGYTEPQEANELVFQQHYRDAYDMPQPTFKFTMSQDDRARARRMMDDMCNIALKIGGYLPGSEPQFMTPGLALHLAGTTRCGLDTQKTVGNTHCKVHNFNNLYVGGNGVIETGFAANPTLTSICYAIRASNDIIAKFGRHRG val_WT_idx006054 val +acetyl-coa OC1OC[C@@H](O)[C@@H](O)[C@H]1O MTHPLFLEPVFKERLWGGTKLRDAFGYAIPSQKTGECWAVSAHANGPSAVKNGPLAGKTLDQVWQDHPEIFGFPDRKVFPLLVKLLDANMDLSVQVHPDDDYAKLHENGDLGKTECWYIIDCKDDAELILGHHASTKEEFKQRIESGDWNGLLRRIKIKPGDFFYVPSGTLHALCEGTLVLEIQQNSDTTYRVYDYDRCNDQGQKRTLHIEKAMEVITIPHIDKVHTPEVKEVGNAEITVYVQSDYFSVYKWKISGRAAFPSYQTYLLGSVLSGSGRIINNGSQYECNAGSHFVLPAHFGEFSIEGTCEFMISHP val_WT_idx013640 val +udp-n-acetylmuramoyl-l-alanyl-d-glutamate O=C(O)C(=O)Cc1ccccc1 METNVVKVKSNMVDGDTNQDIETPNNITIKGILGLLMANTETASDDEDEDIVNGGGNLLIKMKKKKKVISLGMGDPTAFSCFHSPAVAQDAVLETLASHKFNGYAPTVGLPQTRKAIADYLSRDLPDKLCADDVYITAGCTQAIETALSILARPGSNILLPRPGFPIYALCAAFRHIEVRYFDLIPDKGWEVDLNAVEALADRNTIAIVVINPGNPCGNVYSYQHLKEIAETAKKLRTIVIADEVYGHLVFGAKPFVPMGVFGAIAPVLTLGSLSKRWLVPGWRLGWLVTNDPNGTFKNPKFVERIKKYCDICGGPATFIQAAVPRIIEKTEEVFFRKTINLLRWTSDICCEKMKEIPCISCPHKPEGSMAVMVKLNLSILSDISDDIDFCFKLAKEESVIVLPGLAVGLKNWIRITFAADPSSLEEALGRLKSFCHRHSYQQNGHC val_WT_idx009419 val +n(omega)-(l-arginino)succinate O=C(O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MTPFMTEDFLLDTEFARRLYHDYAKDQPIFDYHCHLPPQQIAEDYRFKNLYDIWLKGDHAKWRAMRTNGVAERLCTGDASDREKFDAWAATVPHTIGNPLYHWTHLELRRPFGITGKLLSPSTADEIWNECNELLAQDNFSARGIMQQMNVKMVGTTDDPIDSLEHHAEIAKDGSFTIKVLPSWRPDKAFNIEQATFNDYMAKLGEVSDTDIRRFADLQTALTKRLDHFAAHGCKVSDHALDVVMFAEANEAELDSILARRLAGETLSEHEVAQFKTAVLVFLGAEYARRGWVQQYHIGALRNNNLRQFKLLGPDVGFDSINDRPMAEELSKLLSKQNEENLLPKTILYCLNPRDNEVLGTMIGNFQGEGMPGKMQFGSGWWFNDQKDGMERQMTQLAQLGLLSRFVGMLTDSRSFLSYTRHEYFRRILCQMIGRWVEAGEAPADINLLGEMVKNICFNNARDYFAIELN val_MD_idx008763 val +phenylacetaldehyde O=CCCC(=O)O MTMMTATQALSVNPATGQTLAAMPWANAQEIEHALSLAASGFKKWKMTSVAQRAQTLRDIGQALRAHAEEMAQCITREMGKPIKQARAEVTASAALCDWYAEHGPAMLNPEPTLVENQQAVIEYRPLGVILAIMPWNFPLWQVLRGAVPILLAGNSYLLKHAPNVTGCAQMIARILAEAGTPAGVYGWVNANNEGVSQMINDPRIAAVTVTGSVRAGAAIGAQAGAALKKCVLELGGSDPFIVLNDADLELAVKAAVAGRYQNTGQVCAAAKRFIVEEGIAQAFTDRFVAAAAALKMGDPLVEENDLGPMARFDLRDELHQQVQASVAEGARLLLGGEKIAGEGNYYAATVLADVTPDMTAFRQELFGPVAAITVAKDAAHALALANDSEFGLSATIFTADDTLAAEMAARLECGGVFINGYSASDARVAFGGVKKSGFGRELSHFGLHEFCNVQTVWKNRV val_MD_idx003980 val +s-o-nitrophenyl-l-cysteine C=C(O[C@H]1C=CC=C(C(=O)[O-])[C@@H]1O)C(=O)[O-] MKISEFLHLALPEEQWLPTISGVLRQFAEEECYVYERPPCWYLGKGCQARLHINADGTQATFIDDAGEQKWAVDSIADCARRFMAHPQVKGRRVYGQVGFNFAAHARGIAFNAGEWPLLTLTVPREELIFEKGNVTVYADSADGCRRLCEWVKEASTTTQNAPLAVDTALNGEAYKQQVARAVAEIRRGEYVKVIVSRAIPLPSRIDMPATLLYGRQANTPVRSFMFRQEGREALGFSPELVMSVTGNKVVTEPLAGTRDRMGNPEHNKAKEAELLHDSKDVLEHILSVKEAIAELEAVCLPGSVVVEDLMSVRQRGSVQHLGSGVSGQLAENKDAWDAFTVLFPSIAASGIPKNAALNAIMQIEKTPRELYSGAILLLDDTRFDAALVLRSVFQDSQRCWIQAGAGIIAQSTPERELTETREKLASIAPYLMV val_MD_idx008358 val +d-xylose O=[N+]([O-])c1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1 MSVAYNPQTKQFHLRAGKASYVMQLFRSGYLAHVYWGKAVRDVRGARAFPRLDRAFSPNPDPSDRTFSLDTLLQEYPAYGNTDFRAPAYQVQLENGSTVTDLRYKTHRIYKGKPRLNGLPATYVEHEQEAETLEIVLGDALIGLEVTLQYTAYEKWNVITRSARFENKGGERLKLLRALSMSVDFPTADYDWIHLPGAWGRERWIERRPLVTGVQAAESRRGASSHQQNPFIALVAKNADEHQGEVYGFSFVYSGNFLAQIEVDQFGTARVSMGINPFDFTWLLQPGESFQTPEVVMVYSDQGLNGMSQTYHELYRTRLARGAFRDRERPILINNWEATYFDFNEEKIVNIARTAAELGIELVVLDDGWFGERDDDRRSLGDWIVNRRKLPNGLDGLAKQVNELGLQFGLWVEPEMVSPNSELYRKHPDWCLHVPNRPRSEGRNQLVLDYSREDVCDYIIETISNVLASAPITYVKWDMNRHMTEIGSSALPPERQRETAHRYMLGLYRVMDEITSRFPHILFESCSGGGGRFDPGMLYYMPQTWTSDNTDAVSRLKIQYGTSLVYPISAMGAHVSAVPNHQVGRVASLKTRGHVAMSGNFGYELDITKLTETEKQMMKQQVAFYKDVRRLVQFGTFYRLLSPFEGNEAAWMFVSADRSEALVAYFRVLAEANAPLSYLRLKGLDSNQDYEIEGLGVYGGDELMYAGVALPYRSSDFISMMWRLKAVQQ val_WT_idx011209 val +5-phospho-alpha-d-ribose 1-diphosphate O=C([O-])/C=C/C(=O)[O-] MNKGENMNLEMWVQNISATFPWYAQLLRDKQADLSRLESLPLITEELLTQHYYHAENSFPGEHHSYLTSGTTSGKRKRIFYSDNDQRIYLQQRMDIIRDFCGEGHTRACADLGTGHAAATAGEIFQAMGCDVELIDFTRPIEQHIEVLNRFKPDIFFTMPMILDSLIATGKLDFQPKRIILLGDVASLNWQNKVADYFHIQPAQVLDLFGSIEIGSIAFYNHAQKRYQFDSYVRPEVVPVQSLYPGAKYGGDGGILLLTSFAREYFPAVRFVTNDLIEGFAQENVGGRTVYTYQRCLGRFAGEFKHGEKINLSDISDALANNLPYHKYDLADHEGGLVIRIAAKSIPTEVIEAIKHDLLARNPDIAQMISSGLVGDIRIQCVDAQEITGNVSKRRY val_WT_idx014099 val +nadp+ O=C(O)[C@H]1CCCN1 MKRHYEAVVIGGGIIGSAIAYYLAKENKNTALFESGTMGGRTTSAAAGMLGAHAECEERDAFFDFAMHSQRLYKGLGEELYALSGVDIRQHNGGMFKLAFSEEDVLQLRQMDDLDSVSWYSKEEVLEKEPYASGDIFGASFIQDDVHVEPYFVCKAYVKAAKMLGAEIFEHTPVLHVERDGEALFIKTPSGDVWANHVVVASGVWSGMFFKQLGLNNAFLPVKGECLSVWNDDIPLTKTLYHDHCYIVPRKSGRLVVGATMKPGDWSETPDLGGLESVMKKAKTMLPAIQNMKVDRFWAGLRPGTKDGKPYIGRHPEDSRILFAAGHFRNGILLAPATGALISDLIMNKEVNQDWLHAFRIDRKEAVQI val_WT_idx001783 val +nad+ O=C(CO)CO MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAQVVAVSRTREDLDSLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVATLQPFLEVTKEACDTSFNVNFRAVVQVSQIVARGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTPMGRANWSDPHKAKVMLDRIPLGKFAEVENVVDTILFLLSNRSSMTTGSALPVDGGFLAT val_WT_idx000200 val +phosphonoacetate N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MKKPQVLILGRIKESLPEYVSFQTKFECIRYTASSVDQLIKDFSSSLRNIQAIYGNWGGLASFGGFKGKLLEAAPRSLKIIAICQVGYDEFDLAAMKERGIILTNVPTPLAFEAVADLVLYNTLMAFRNFKLYENNMSPTLNNTNLLRNSLVNGQFDQETGKCIVPPIVGCAFADSVCERENLSPRGHNAVIIGFGRIGKLAAQRLNAIGMNIHYVKRTQCSPEVEQELSFPVTYHKSIEEAGRIADLLVICCPGTPSTKHLINSDTLDKMEKQIRIINIGRGTVIDENALVCGLKSDKVAFAALDVFEEEPFIHPGLIGRQDVHLTPHIGSSTSELFNYTAKQAMQNISTALYNTNEEMNLVV val_WT_idx005237 val +serotonin Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MAAGKNWVLTVTAQTPTNIAVIKYWGKRDEDLILPINDSISVTLDPDHLCTTTSVAVSPAFTHDRMWLNGKEVPLSGVRYQNCLKELRSLANDVEEEEKGIKISKKDWEKLHVHIVSYNNFPTAAGLASSAAGLACLVFSLAKLMNVKEDNSRLSAIARQGSGSACRSLYGGFVKWIMGKEENGSDSIAVQLADEKHWDDLVIIIVVVSSRQKETSSTSGMRETVETSALIQHRAKEVVPKRIIQMEEATKNRDFPAFSRLACADSNQFHAVCLDTLPPIFYMKDTSHRIISCVEKWNRFEGTPQVAYTFDAGPNAVLISHNRKTAAQLLQRLLFYFPPQSEADLNSYVIGDKSILQDAGIQDLKDIEALSPPPEIEDNIPSQKYRGDVSYFICTRPGRGPVVLSDESRSLINPETGLPK val_WT_idx012631 val +laminarin [Hg+2] MNKFKVNISGMTCTGCEKHVESALEKIGAKNIESSYRRGEAVFELPDDIEVESAIKAIDEANYQAGEIEEVSSLENVALINEDNYDLLIIGSGAAAFSSAIKAIEYGAKVGMIERGTVGGTCVNIGCVPSKTLLRAGEIIHLSKDNPFIGLQTSAGEVDLASLITQKDKLVSELRNQKYMDLIDEYNFDLIKGEAKFVDASTVEVNGAKLSAKRFLIATGASPSLPQISGLEKMDYLTSTTLLELKKIPKRLTVIGSGYIGMELGQLFHHLGSEITLMQRSERLLKEYDPEISESVEKALIEQGINLVKGATFERVEQSGEIKRVYVTVNGSREVIESDQLLVATGRKPNTDSLNLSAAGVETGKNNEILINDFGQTSNEKIYAAGDVTLGPQFVYVAAYEGGIITDNAIGGLNKKIDLSVVPAVTFTNPTVATVGLTEEQAKEKGYDVKTSVLPLDAVPRAIVNRETTGVFKLVADAETLKVLGVHIVSENAGDVIYAASLAVKFGLTVEDLTETLAPYLTMAEGLKLAALTFDKDIWKLSCCAG val_WT_idx007025 val +palmitoyl-coa CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CC(=O)O MSTLCLPHVMFPQHKITQQQMVDHLENLHADHPRMALAKRMIANTEVNERHLVLPIDELAVHTGFTHRSIVYEREARQMSSAAARQAIENAGLQISDIRMVIVTSCTGFMMPSLTAHLINDLALPTSTVQLPIAQLGCVAGAAAINRANDFARLDARNHVLIVSLEFSSLCYQPDDTKLHAFISAALFGDAVSACVLRADDQAGGFKIKLTESYFLPKSEHYIKYDVKDTGFHFTLDKAVMNSIKDVAPVMERLNRESFEQNCAHNDFFIFHTGGRKILDELVMHLDLASNRVSQSRSSLSEAGNIASVVVFDVLKRQFDSNLNRGDIGLLAAFGPGFTAEMAVGEWTA val_MD_idx005046 val +methanol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPLQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNNSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP val_MD_idx002489 val +d-galactose N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKRLEGKVAIVTSSTRGIGRASAEALAKEGALVYLAARSEELANEVIADIKKQGGVAKFVYFNAREEETYTSMVEKVAEAEGRIDILVNNYGGTNVNLDKNLTAGDTDEFFRILKDNVQSVYLPAKAAIPHMEKVGGGSIVNISTIGSVVPDISRIAYCVSKSAINSLTQNIALQYARKNIRCNAVLPGLIGTAAALENMTDEFRDSFLGHVPLNRVGRPEDIANAVLYYASDDSGYVTGMIHEVAGGFALGTPQYSEYCPR val_MD_idx002599 val +pyruvate C=C[C@@]1(C)C=C2C(=O)C[C@@H]3C(C)(C)[C@H](O)CC[C@@]3(C)[C@@H]2CC1 MAGSSHVSADARKLVGKVAVITGGASGIGACTARLFVKHGARVVVADIQDELGASLVAELGPDASSYVHCDVTNEGDVAAAVDHAVATFGKLDVMFNNAGVTGPPCFRITESTKEDFERVLAVNLIGPFLGTKHAARVMAPARRGSIISTASLSSSVSGTASHAYTTSKRALVGFTENAAGELGRHGIRVNCVSPAAVATPLARAAMGMDMDDETIEAIMEKSANLKGVGLKVDDIAAAALFLASDDGRYVSGQNLRVDGGVSVVNSSFGFFRD val_WT_idx005506 val +l-dopa COc1ccc(C[C@@H]2c3cc(O)c(OC)cc3CCN2C)cc1O MSTTMETTKISQQDDLWKNMELGQISDEEVRRLMKIGIEKRIKWGTKPTQQEQLAQLLDFNKSLRGMKMATEIDTLENHKIYETPESFNQIIGGKESAGLFTDETTTTMEEANTKMMDLYCERAGLKDGHTILDLGCGAGLLVLHLAKKYKKSKITGITNTSSHKEYILKQCKNLNLSNVEIILADVTKVDIESTFDRVFVIGLIEHMKNFELFLRKISKWMKDDGLLLLEHLCHKSFSDHWEPLSEDDWYAKNFFPSGTLVIPSATCLLYFQEDVTVIDHWILSGNNFARSNEVILKRIDGKIEEVKDIFMSFYGIGREEAVKLINWWRLLCITANELFKYNNGEEWLISQLLFKKKLMTCI val_WT_idx008120 val +dump N=C(O)c1cccnc1 MESGFTSKDTYLSHFNPRDALEKYYKFGSRHSAESQILKHLLKNLFKIFCLDGVKGDLLIDIGSGPTIYQLLSACESFKEIVVTDYSDQNLQELEKWLKKEPEAFDWSPVVTYVCDLEGNRVKGPEKEEKLRQAVKQVLKCDVTQSQPLGAVPLPPADCVLSTLCLDAACPDLPTYCRALRNLGSLLKPGGFLVIMDALKSSYYMIGEQKFSSLPLGREAVEAAVKEAGYTIEWFEVISQSYSSTMANNEGLFSLVARKLSRPL val_MD_idx004837 val +cytidine 3'-phosphate CN(C)[C@@H]1C(=O)C(C(=N)O)=C(O)[C@@]2(O)C(=O)C3=C(O)c4c(O)ccc(Cl)c4[C@@](C)(O)[C@H]3C[C@@H]12 MTMRIDTDKQMNLLSDKNVAIIGGGPVGLTMAKLLQQNGIDVSVYERDNDREARIFGGTLDLHKGSGQEAMKKAGLLQTYYDLALPMGVNIADEKGNILSTKNVKPENRFDNPEINRNDLRAILLNSLENDTVIWDRKLVMLEPGKKKWTLTFENKPSETADLVILANGGMSKVRKFVTDTEVEETGTFNIQADIHQPEINCPGFFQLCNGNRLMASHQGNLLFANPNNNGALHFGISFKTPDEWKNQTQVDFQNRNSVVDFLLKEFSDWDERYKELIHTTLSFVGLATRIFPLEKPWKSKRPLPITMIGDAAHLMPPFAGQGVNSGLVDALILSDNLADGKFNSIEEAVKNYEQQMFIYGKEAQEESTQNEIEMFKPDFTFQQLLNV val_WT_idx006777 val +penicillin g N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MAAILASTPSQLNSYCHFISSKLCPSFSLSLRQSNRKTIGYSPVSSRIRLRVFANSQSAPASVVTSEVASVPSEMKAWVYGEYGGVDVLKFDSSVSVPEVKEDQVLIKVVAAALNPVDGKRMLGKFKATDSPLPTVPGYDVAGVVVKVGSQVKELKEGDEVYGNINEKALDGPKQFGSLAEYTAVEEKLLAVKPKNIDFVQAAGLPLAIETAYEGLEKTNFSTGKSILVLNGAGGVGSLVIQLAKNVFGASKVAATASTGKLEFLKSLGVDLAIDYTKENIEDLPEKFDVVYDAIGQCDKAVKVVKKGGSVVALTGAVTPPGFRFVVTSDGAVLKKLNPYLESGKVKPIVDPKGPFSFSQVVEAFAYVESSRATGKVVIHPIP val_WT_idx007396 val +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) [Mn+2] MNTLPEQYANTALPTLPGQPQNPCVWPRDELTVGGIKAHIDTFQRWLGDAFDNGISAEQLIEARTEFIDQLLQRLWIEAGFSQIADLALVAVGGYGRGELHPLSDVDLLILSRKKLPDDQAQKVGELLTLLWDVKLEVGHSVRTLEECMLEGLSDLTVATNLIESRLLIGDVALFLELQKHIFSEGFWPSDKFYAAKVEEQNQRHQRYHGTSYNLEPDIKSSPGGLRDIHTLQWVARRHFGATSLDEMVGFGFLTSAERAELNECLHILWRIRFALHLVVSRYDNRLLFDRQLSVAQRLNYSGEGNEPVERMMKDYFRVTRRVSELNQMLLQLFDEAILALPADEKPRPIDDEFQLRGTLIDLRDETLFMRQPEAILRMFYTMVHNSAITGIYSTTLRQLRHARRHLQQPLCNIPEARKLFLSILRHPGAVRRGLLPMHRHSVLGAYMPQWSHIVGQMQFDLFHAYTVDEHTIRVMLKLESFASEETRQRHPLCVDVWPRLPSTELIFIAALFHDIAKGRGGDHSILGAQDVVHFAELHGLNSRETQLVAWLVRQHLLMSVTAQRRDIQDPEVIKQFAEEVQTENRLRYLVCLTVADICATNETLWNSWKQSLLRELYFATEKQLRRGMQNTPDMRERVRHHQLQALALLRMDNIDEEALHQIWSRCRANYFVRHSPNQLAWHARHLLQHDLSKPLVLLSPQATRGGTEIFIWSPDRPYLFAAVCAELDRRNLSVHDAQIFTTRDGMAMDTFIVLEPDGNPLSADRHEVIRFGLEQVLTQSSWQPPQPRRQPAKLRHFTVETEVTFLPTHTDRKSFLELIALDQPGLLARVGKIFADLGISLHGARITTIGERVEDLFIIATADRRALNNELQQEVHQRLTEALNPNDKG val_WT_idx002856 val +nitrite COc1ccc2c(c1)O[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)C(=O)N2O MALLAAATLNPTTHLSLRSRAGRNSENLWLRSAASSQKSKGRFCNLTIRAGTPSKPAEPIGPVFTKLKPWQIPKRDWFDKDFLFGASTSAYQIEGAWNEDGKGPSTWDHFCHTYPERISDRTNGDVAANSYHLYEEDVKALKDMGMKVYRFSIAWSRILPDGTGKVNQAGIDYYNKLINSLIDNDIVPYVTIWHWDTPQALEDKYGGFLNRKIVDDYKQFAEVCFKNFGDRVKNWFTFNEPHTYCCFSYGEGIHAPGRCSPGMDCAVPKGDSLREPYTAGHHILLAHAEAVELFKACYNKHGDSKIGMAFDVMGYEPFQDSFLDDQARERSIDYNLGWFLEPVVRGDYPFSMRSLIGDRLPKFTKEEQEKLASSCDIMGLNYYTSRFSKHIDISSDFTPKLNTDDAYASSETKGSDGNDIGPITGTYWIYMYPKGLTDLLLIMKEKYGNPPIFITENGIADVDSDPTMTDPLDDWKRLDYLQRHISAVKDAIDQGADVRGHFTWGLIDNFEWSLGYSSRFGLVYIDKKDGNKRKLKKSAKWFAKFNSVPKRLLKTTNNNATVTVTSVSV val_WT_idx003187 val +gtp O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAAIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV val_MD_idx006250 val +hydroquinone NCCC(=O)c1ccccc1N MENQEKASIAGHMFDVVVIGGGISGLSAAKLLTEYGVSVLVLEARDRVGGRTYTIRNEHVDYVDVGGAYVGPTQNRILRLSKELGIETYKVNVSERLVQYVKGKTYPFRGAFPPVWNPIAYLDYNNLWRTIDNMGKEIPTDAPWEAQHADKWDKMTMKELIDKICWTKTARRFAYLFVNINVTSEPHEVSALWFLWYVKQCGGTTRIFSVTNGGQERKFVGGSGQVSERIMDLLGDQVKLNHPVTHVDQSSDNIIIETLNHEHYECKYVINAIPPTLTAKIHFRPELPAERNQLIQRLPMGAVIKCMMYYKEAFWKKKDYCGCMIIEDEDAPISITLDDTKPDGSLPAIMGFILARKADRLAKLHKEIRKKKIAELYAKVLGSQEALHPVHYEEKNWCEEQYSGGCYTAYFPPGIMTQYGRVIRQPVGRIFFAGTETATKWSGYMEGAVEAGERAAREVLNGLGKVTEKDIWVQEPESKDVPAVEITHTFWERNLPSVSGLLKIIGFSTSVTALGFVLYKYKLLPRS val_MD_idx004625 val +oxaloacetate O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c([N+](=O)[O-])c1 MAQLTLEEKAGLCSGESFWRTKAIDRLGIPSIMMTDGPHGLRKQAGEADHLGLNESIPATCFPTAAGLASSWDRELVRKVGEALGKESQAENVSILLGPGANIKRSPLCGRNFEYFSEDPYLTGELAAAHIAGVQSQGVGTSLKHFAVNNQEHRRMTTDAVVDERTLREIYLTGFEIAVKKSQPWTVMSAYNRMNGTYCSENETLLTRILKEEWGHEGIVVSGWGAVNEAAASVAAGMELEMPSSHGIGQRKIVAAVESGELSVEALDRAVTRLLTVIFKAVDSRKTDATYDKEAHHLLAREIARESMVLLKNEGNLLPLAKTGKLAIIGAMAEQVRYQGGGSSHIKPTKLDSIRDEIEKSARSAEIRYSKGYLLESDESDESLLNEAKQAAADSDVAVLFVGLPDRYESEGYDRTHLNLPANHIELIERIASVQPNVVVILSNGSPVVMPWLGHAKAVLEAYLGGQAAGGAIADLLFGDANPSGKLAETFPHSLKHNPSHPFYPGEGDRTEYREGIFVGYRYFDAKDIEPLFPFGHGLSYTAFSYSGLKLDKSEMTDRDIVQVRVNVKNTGGRFGKETVQLYVHSRNSSVIRPEKELKGFAKVSLNPEEEQTVTFALDKRSFAYYNAELKEWHAETGEYEILIGSSSRDIALRTALTVQSTTEIVPTFHRNTTLGELMENPATLPILAHLQSMAPQQQAQSDSVSPDMMMAMMRYMPLRALLPFTGGAMTEETLGMLLEQFNQAVRGEKNQPHASEGSSAAFNEYSTLGDLLAHEAAVAVLEKHLPGISTNPMISMGKGLTLKQLAGIPQANIPEELISTIVTDLSVVRG val_MD_idx001823 val +mn2+ N=C(O)OP(=O)(O)O MENLLSVKDLSKQQILDLLALAKAVKANPAEYSQALAGKSIVTIYEKPSLRTRVTFDIGIHKLGGHAVYLDAQNGAIGERETVKDFAANISRWADAIVARVVSHKTLEGLVEHGSVPVVNSLCDLYHPCQALADFLTISEHYEDVSKVKLAYVGEGNNVTHSLMLTGAILGAEVTAVCPRGSSPDAQIVKQAMALAEISGGKINVTDNLDDIVDYDVIYGDTWVSMGDDTPLAQVKEKYMPYQINKALLMRTGIKHVLHCQPAHRELEITSEVMDGEHSLIFDQAENRMHAQNAVLLTLLK val_WT_idx002130 val +ceftazidime N#Cc1ccccc1 MVEYTNTFKVAAVQAQPVWFDAAKTVDKTVSIIAEAARNGCELVAFPEVFIPGYPYHIWVDSPLAGMAKFAVRYHENSLTMDSPHVQRLLDAARDHNIAVVVGISERDGGSLYMTQLIIDADGQLVARHRKLKPTHVERSVYGEGNGSDISVYDMPFARLGALNCWEHFQTLTKYAMYSMHEQVHVASWPGMSLYQPEVPAFGVDAQLTATRMYALEGQTFVVCTTQVVTPEAHEFFCENEEQRKLIGRGGGFARIIGPDGRDLATPLAEDEEGILYADIDLSAITLAKQAADPVGHYSRPDVLSLNFNQRRTTPVNTPLSTIHATHTFVPQFGALDGVRELNGADEQRALPSTHSDETDRATASI val_MD_idx007541 val +acetyl-coa O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]1O VIQTVSTKPFDDQKPGTSGLRKKVRIFQQAHYAENFVQSVFDSLEGYEGQTLVVGGDGRYLNREVIQIVLKMAAANGFGRVLVGKGGILSTPAASHLIRSSGAFGGLVLSASHNPGGPDEDFGIKYNVSNGGPAPEKVTDAIHARTLAIQSYRILAAPDVDIDAIGTSRLGGMTVEVVDPVTGYADLMETLFDFAAIRAMIAGRFALSFDSMSAVTGYAVEIFERRLGAPAGTVRNATPLPDFGHHHPDPNLVHAKELYDRMMAADAPDFGAASDGDGDRNLIIGKHCYVTPSDSLAVLAANAHLAPGYAKGLKGIARSMPTSGAADRVAEKLGIPLYETPTGWKFFGNLLDAGMATICGEESAGTGSDHVREKDGIWAVLLWLNILAVRRQSVAQIMADHWATYGRNYYARHDYEGIAKDRADALMAALRGKIRDLPGFATILGTVVQADDFAYTDPTDASTSSAQGVRILFDDGSRIVFRLSGTGTEGATLRVYLERFLGPDGKLDMETGAALFRVIESAERIADIEAFTGMNAPSVIT val_WT_idx013668 val +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MLSRLRVVSTTCTLACRHLHIKEKGKPLMLNPRTNKGMAFTLQERQMLGLQGLLPPKIETQDIQALRFHRNLKKMTSPLEKYIYIMGIQERNEKLFYRILQDDIESLMPIVYTPTVGLACSQYGHIFRRPKGLFISISDRGHVRSIVDNWPENHVKAVVVTDGERILGLGDLGVYGMGIPVGKLCLYTACAGIRPDRCLPVCIDVGTDNIALLKDPFYMGLYQKRDRTQQYDDLIDEFMKAITDRYGRNTLIQFEDFGNHNAFRFLRKYREKYCTFNDDIQGTAAVALAGLLAAQKVISKPISEHKILFLGAGEAALGIANLIVMSMVENGLSEQEAQKKIWMFDKYGLLVKGRKAKIDSYQEPFTHSAPESIPDTFEDAVNILKPSTIIGVAGAGRLFTPDVIRAMASINERPVIFALSNPTAQAECTAEEAYTLTEGRCLFASGSPFGPVKLTDGRVFTPGQGNNVYIFPGVALAVILCNTRHISDSVFLEAAKALTSQLTDEELAQGRLYPPLANIQEVSINIAIKVTEYLYANKMAFRYPEPEDKAKYVKERTWRSEYDSLLPDVYEWPESASSPPVITE val_WT_idx000734 val +glycerate 3-phosphate OC[C@H](O)c1ccccc1 MSDITVTNWAGNITYTAKELLRPHSLDALRALVADSARVRVLGSGHSFNEIAEPGDGGVLLSLAGLPSVVDVDTAARTVRVGGGVRYAELARVVHARGLALPNMASLPHISVAGSVATGTHGSGVGNGSLASVVREVELVTADGSTVVIARGDERFGGAVTSLGALGVVTSLTLDLEPAYEMEQHVFTELPLAGLDPATFETVMAAAYSVSLFTDWRAPGFRQVWLKRRTDRPLDGFPYAAPAAEKMHPVPGMPAVNCTEQFGVPGPWHERLPHFRAEFTPSSGAELQSEYLMPREHALAALHAMDAIRETLAPVLQTCEIRTVAADAQWLSPAYGRDTVAAHFTWVEDTAAVLPVVRRLEEALVPFAARPHWGKVFTVPAGELRALYPRLADFGALAGALDPAGKFTNAFVRGVLAG val_WT_idx006111 val +choline phosphate [C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+3] STPAITLENPDIKYPLRLIDKEVVNHDTRRFRFALPSPEHILGLPVGQYIYLSARIDGNLVIRPYTPVSSDDDKGFVDLVIKVYFKDTHPKFPAGGKMSQYLESMKIGDTIEFRGPNGLLVYQGKGKFAIRPDKKSSPVIKTVKSVGMIAGGTGITPMLQVIRAIMKDPDDHTVCHLLFANQTEKDILLRPELEELRNEHSARFKLWYTVDRAPEAWDYSQGFVNEEMIRDHLPPPEEEPLVLMCGPPPMIQYACLPNLERVGHPKERCFAF val_MD_idx004738 val +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OC3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)O2)c(=O)nc1O MKGIILSGGSGTRLYPLTKVVSKQLLPVYDKPMVYYPLSVLMLAGIKDILIISTPEDTPRFEQLLGGGSELGISLSYAVQSSPDGLAQAFIIGEEFIGDDNVALVLGDNIFYGHGFTELLQRAANRKSGATIFGYNVKDPQRFGVVEFDEKGKVISIEEKPEEPKSSYAVTGLYFYDNRVVDIAKNITPSARGELEITDVNKAYLELGELHVELLGRGFAWLDTGTHESLLQASQFIETIEKRQSLKVACLEEIAYRMGYISREQLIKLAEPLMKNEYGQYLMNLAHRSKDLVTVE val_WT_idx002824 val +nadp+ CC(C)(O/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12)c1csc(=N)[nH]1)C(=O)[O-] PNIMHPVAKLSTALAAALMLSGCMPGEIRPTIGQQMETGDQRFGDLVFRQLAPNVWQHTSYLDMPGFGAVASNGLIVRDGGRVLVVDTAWTDDQTAQILNWIKQEINLPVALAVVTHAHQDKMGGMDALHAAGIATYANALSNQLAPQEGMVAAQHSLTFAANGWVEPATAPNFGPLKVFYPGPGHTSDNITVGIDGTDIAFGGCLIKDSKAKSLGNLGDADTEHYAASVRAFGAAFPKASMIVMSHSAPDSRAAITHTARMAD val_WT_idx011980 val +biliverdin Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(O)nc1=N MSVAGGEIRGDTGGEDTAAPGRFSFSPEPTLEDIRRLHAEFAAERDWEQFHQPRNLLLALVGEVGELAELFQWKTDGEPGPQGWSPRERAALQEELSDVLIYLVALAARCRVDLPLAVLSKMDINRRRYPAHLARSSSRKYTELPHGAISEDQAVGPADIPCDSTGQTST val_WT_idx012324 val +l-serine CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccc(O)cc1 MARSITMQQRIEFGDCDPAGIVWFPNYHRWLDAASRNYFIKCGLPPWRQTVVERGIVGTPIVSCNASFVCTASYDDVLTIETCIKEWARKSFVQRHSVSRTTPGGDVQLVMRADEIRVFAMNDGERLRAIEVPADYIELCS val_MD_idx001724 val +beta-d-glucose 1-phosphate CC(=O)[O-] MQFEPLFNPKSVAVIGASDRKESVGYAVMNNMIKGGYKGNLYPVGRKPELFGKKCYAKIGQIEEKVDLAVIAIPAKFVPGVCIECGEAGVKGLIIITAGFAEAGEEGKKMCIEIQATCQKYNMRMIGPNCLGIINPRDGVNASFASVMPEAGGVAFISQSGALCTAILDWAANQHVGFSYFVSIGSSIDTDYADLFEFFAKDPKVTSILMYIESIKDAKKFVLRAREFAADKPIILLKAGKSSEGAAAAMSHTGSLAGNDAVYDAVFDRCGCIRVDSICDLWDCAHVLATQNIPQNNRLCIITNAGGPGVISTDRLVSVHGHLAKLSESTMNELNAFLSPFWSHSNPVDVLGDATAGVYQKTLDIVIKDPQIDGVVVVLTPQAMTDPVAVAKSLVEHGPYQKPVLASWMGQSEVEAGVKILEEGKIPNFETPERAVTAFGYIMRHPDIAAKLKEIPKYLDVQVDYEGAKKLIADVVADGRTTFTEYEGKMMFSKYGIPIKGMAKASTEDEAVAEAMKIGTPVVMKILSPDIMDKTDVGGVKVKLTTEEEIRKAYRDIMTSVKEKKPEARIHGVLLEKMVGFKYECIIGCKKDPLFGPVIVFGMGGVTVELYKDTNIALPPIGLQEADRLIDGTKISKLLRGYRGMPACDVEGLKKILVQFSKMIMDFPEISEVDINPLAVSYEEFLVLDAKIVLDKNMIGKEVPKYSHLVIQP val_MD_idx009153 val +caffeoyl-coa CCN1CCN(C(O)=N[C@@H](C(O)=N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O MRYFRLCIISLLATLPLAVHASPQPLEQIKLSESQLSGSVGMIEMDLASGRTLTAWRADERFPMMSTFKVVLCGAVLARVDAGDEQLERKIHYRQQDLVDYSPVSEKHLADGMTVGELCAAAITMSDNSAANLLLATVGGPAGLTAFLRQIGDNVTRLDRWETELNEALPGDARDTTTPASMAATLRKLLTSQRLSARSQRQLLQWMVDDRVAGPLIRSVLPAGWFIADKTGAGERGARGIVALLGPNNKAERIVVIYLRDTPASMAERNQQIAGIGAALIEHWQR val_WT_idx012150 val +d-ribulose 1,5-bisphosphate N#C[S-] MAHRVRDRFQASTETSPWELLWKDGLTPWDIGRPTPLLCKELERFSLVGSKRTLHTLVPGCGAGYDLATLAAHHGQLLDLGKIDSASVTGLDLSENALQSARRNIAPLISSNLSDKLCLNLICGDFFNANTWKVVHSVESDHSKIAAVLSGSPVFDFIFDYTFFCALSPSMRNAWGRQTSLLLDPETGQLLTLIFPITPEEDAEKGPPYPVSVADYRKALEPNNLVIRTGPYESEETIRQRKGIEQVCWWNT val_WT_idx008157 val +oxacillin CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O MRYFRLCIISLLATLPLAVHASPQPLEQIKLSESQLSGSVGMIEMDLASGRTLTAWRADERFPMMSTFKVVLCGAVLARVDAGDEQLERKIHYRQQDLVDYSPVSEKHLADGMTVGELCAAAITMSDNSAANLLLATVGGPAGLTAFLRQIGDNVTRLDRWETALNEALPGDARDTTTPASMAATLRKLLTSQRLSARSQRQLLQWMVDDRVAGPLIRSVLPAGWFIADKTGAGERGARGIVALLGPNNKAERIVVIYLRDTPASMAERNQQIAGIGAALIEHWQR val_MD_idx007428 val +cis,cis-muconate C=C(C)CCOP(=O)(O)OP(=O)(O)O MSSLVLQCWKLSSPSLILQQNTSISMGAFKGIHKLQIPNSPLTVSARGLNKISCSLSLQTEKLCYEDNDNDLDEELMPKHIALIMDGNRRWAKDKGLDVSEGHKHLFPKLKEICDISSKLGIQVITAFAFSTENWKRAKGEVDFLMQMFEELYDEFSRSGVRVSIIGCKPDLPVTLQKCIALTEETTKGNKGLHLVIALNYGGYYDILQATKSIVNKAMNGLLDVEDINKNLFDQELESKCPNPDLLIRTGGNQRVSNFLLWQLAYTEFYFTNTLFPDFGEEDLKEAIMNFQQRHRRFGGHTY val_WT_idx009188 val +sinefungin O=C(CCc1ccccc1)c1c(O)cc(O)cc1O MPSSGDAAGRRPHVVLIPSAGMGHLVPFGRLAVALSSGHGCDVSLVTVLPTVSTAESKHLDALFDAFPAVRRLDFELAPFDASEFPGADPFFLRFEAMRRSAPLLGPLLTGAGASALATDIALTSVVIPVAKEQGLPCHILFTASAAMLSLCAYFPTYLDANAGGGGGVGDVDIPGVYRIPKASIPQALHDPNHLFTRQFVANGRSLTSAAGILVNTFDALEPEAVAALQQGKVASGFPPVFAVGPLLPASNQAKDPQANYMEWLDAQPARSVVYVSFGSRKAISREQLRELAAGLEGSGHRFLWVVKSTVVDRDDAAELGELLDEGFLERVEKRGLVTKAWVDQEEVLKHESVALFVSHCGWNSVTEAAASGVPVLALPRFGDQRVNSGVVARAGLGVWADTWSWEGEAGVIGAEEISEKVKAAMADEALRMKAASLAEAAAKAVAGGGSSHRCLAEFARLCQGGTCRTN val_WT_idx008836 val +cinnamyl alcohol CC(O)=N[C@@H](Cc1c[nH]c2ccccc12)C(=N)O MHSPSSTSFTWILITLGCLAFYASLSDAQLTPTFYDTSCPNVSNIVRDIIINELRSDPRITASILRLHFHDCFVNGCDASILLDNTTSFLTEKDALGNANSARGFPTVDRIKAAVERACPRTVSCADVLTIAAQQSVNLAGGPSWRVPLGRRDSLQAFLDLANANLPAPFFTLPQLKDAFAKVGLDRPSDLVALSGGHTFGKNQCRFIMDRLYNFSNTGLPDPTLNTTYLQTLRQQCPLNGNQSVLVDFDLRTPTVFDNKYYVNLKEQKGLIQSDQELFSSPNATDTIPLVRSFADGTQKFFNAFVEAMNRMGNITPLTGTQGEIRLNCRVVNSNSLLHDIVEVVDFVSSM val_WT_idx001182 val +nadph O=C(O)/C=C/c1ccc(O)c(O)c1 MGSTGNAEIQIIPTHSSDEEANLFAMQLASAAVLPMALKAAIELDVLEIMAKSVPPSGYISPAEIAAQLPTTNPEAPVMLDRVLRLLASYSVVTYTLRELPSGKVERLYGLAPVCKFLTKNEDGVSLAPLCLMNQDKVLLEPWFYLKDAILEGGIPFNKAYGMTAFDYHGTDHRFNKVFNKGMSSNSTITMKKILEMYNGFEGLTTIVDVGGGTGAVASMIVAKYPSINAINFDLPHVIQDAPAFSGVEHLGGDMFDGVPKGDAIFIKWICHDWSDEHCLKLLKNCYAALPDHGKVIVAEYILPPSPDPSIATKVVIHTDALMLAYNPGGKERTEKEFQALAMASGFRGFKVASCAFNTYVMEFLKTA val_MD_idx000911 val +1-chloro-2,4-dinitrobenzene CC1=C(/C=C/C(C)O)C(C)(C)CCC1 MSSRQPFVRLNDGHCIPALGFGTYKPIEVPKSKSLEAANLAIGVGYRHIDTAYAYQIEEEIGQAIQSNIKAGIVKREDMFITTKLWCTCFQPELVRPSLEKSLKKLQLEHVDLFIMHYPVPMKAGDNDFPLDEQGKLLLDTVDFCATWEALEKCKDAGLVKSIGVSNFNHRQLERILNKPGLKYKPVCNQVECHVYNNQSKLLDYCKSKDIVLVAFGALGTQRYKEWVDQDSPVLLNDPVLCGVAKKNKRSPALIALRYLVQRGVVPLAQSFYESEMKENLQVFEFQLSPEDMKILDGLNKNFRYLPAQFFADHPEYPFSEEY val_WT_idx005310 val +azlocillin CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)CCC[C@@H](N)C(=O)O)[C@H]2SC1 MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL val_WT_idx007680 val +2-methylbutyryl-coa N[C@@H](CSCSC[C@H](N)C(=O)O)C(=O)O MPIKRLDTVVVNTGSQNDQHSASVPPVYLSTTFKVDLNNEDAQNYDYSRSGNPTRSVLQHQIGKLYRVPQENVLAVSSGMTTLDVILRGLVLLNGTDNHTPTIIAGDDLYGGTQRLLNFFKQQSHAVSVHVDTSDFEKFKTVFQSLDKVDCVLLESPTNPLCKVVDIPRILRFVKCISPDTTVVVDNTMMSGLNCNPLQLNPGCDVVYESATKYLNGHHDLMGGVIISKTPEIASKLYFVINSTGAGLSPMDSWLLVRGLKTLGVRLYQQQRNAMILAHWLENSCGFKPTRTNKATKTRFVGLRSNPDFKLHKSFNNGPGAVLSFETGSFEHSKRLVSSKKLSIWAVTVSFGCVNSLLSMPCKMSHASIDPELRKERDFPEDLVRLCCGIENIVDLKKDLLAAMVDADIIEVRENGKYLFNKLNKNLAVNTTIDDLHKPLSIYEEFYNQDLIRKDSELNIKSSKL val_WT_idx013293 val +d-alanine CCC[C@H](N)C(=O)O MELFKYMETYDYEQVLFCQDKESGLKAIIAIHDTTLGPALGGTRMWMYNSEEEALEDALRLARGMTYKNAAAGLNLGGGKTVIIGDPRKDKNEAMFRAFGRFIQGLNGRYITAEDVGTTVADMDIIYQETDYVTGISPEFGSSGNPSPATAYGVYRGMKAAAKEAFGSDSLEGKVVAVQGVGNVAYHLCRHLHEEGAKLIVTDINKEVVARAVEEFGAKAVDPNDIYGVECDIFAPCALGGIINDQTIPQLKAKVIAGSADNQLKEPRHGDIIHEMGIVYAPDYVINAGGLINVADELYGYNRERAMKKIEQIYDNIEKVFAIAKRDNIPTYVAADRMAEERIETMRKARSPFLQNGHHILSRRRAR val_MD_idx004432 val +2-hydroxymuconate-6-semialdehyde N=c1nc(O)c2nc(C(=O)O)cnc2[nH]1 MTTYDTQPSTLIRNAAAIMTGGRGTADDPSRVPGPDIRIVGDTIDAIGALAPRPGETIVDATDCVIYPAWVNTHHHLFQSLLKGEPAGLDATLTPWLAATPYRFRALFDERRFRLAARIGLIELARSGCATVADHNYVYYPGMPFDSSAILFEEAEKLGLRFVLLRGGATQTRQLEADLPTALRPETLDAYVADIERLAARYHDASPRAMRRVVMAPTTVLYSISPREMRETAAVARRLGLRMHSHLSETVGYQDSAYSMYGKSPVAFCGEHDWLGSDVWYAHLVKVDADEIALLAQTGTGVAHCPQSNGRLGSGICPVREMADAGVPVSIGVDGAASNEAADMISEVHMTWLAQRARLGMLAQPAYRGGSFEGGAGAASIAEVIHWGTAGGARVMGLDEVGKVAVGYAADIAVYRLDDPRYFGLHDPAIGPVASGGRPSVMALFSAGKRVVVDDLIEGVDIKELGGEARRVVRELLREVVV val_WT_idx012208 val +nad+ CCCCCC(=O)/C=C/C=O MSSGIHVALVTGGNKGIGLAIVRDLCRLFSGDVVLTARDVTRGQAAVQQLQAEGLSPRFHQLDIDDLQSIRALRDFLRKEYGGLDVLVNNAGIAFKVADPTPFHIQAEVTMKTNFFGTRDVCTELLPLIKPQGRVVNVSSIMSVRALKSCSPELQQKFRSETITEEELVGLMNKFVEDTKKGVHQKEGWPSSAYGVTKIGVTVLSRIHARKLSEQRKGDKILLNACCPGWVRTDMAGPKATKSPEEGAETPVYLALLPPDAEGPHGQFVSEKRVEQW val_WT_idx000356 val +atp OC[C@@H](O)C(O)[C@@H](O)CO MAAQVEEQVLNLRAQADHNPSFVLKKPLELGFEERPVPVITDPRDVKIQVKKTGICGSDVHFWQHGRIGDYVVEKPMVLGHESSGVVVEVGSEVTSLKVGDRVAMEPGVPDRRSKEYKMGRYHLCPHVRFAACPPTDGTLCKYYTLPEDFCVKLPENVDFEEGALVEPLSVAVHTARLLGIYPGSKVVVFGAGPIGQLCIGVCKAFGASIIGAVDLFEQKLETAKEFGASHTYVPQKGDSHDETAHKILELLPNKQAPDVVIDASGAEQSINAGIELLERGGTFGQVAMGRTDYIQFAVSRMAMKEIRFQGVFRYTYGDYELATQLIGDGKIPVKKLVTHRRPFEKAEEAYELVKSGVAVKCIIDGPE val_WT_idx006015 val +cyanidin 3,7-di-o-beta-d-glucoside CCCCCCC/C=C/C=O MATFVELSTKAKMPIVGLGTWKSPLGKVKEAVKVAIDAGYRHIDCAYVYQNEHEVGEAIQEKIQEKAVKREDLFIVSKLWPTFFERPLVRKAFEKTLKDLKLSYLDVYLIHWPQGFKSGDDLFPKDDKGNAIGGKATFLDAWEAMEELVDEGLVKALGVSNFSHFQIEKLLNKPGLKYKPVTNQVECHPYLTQEKLIQYCHSKGITVTAYSPLGSPDRPWAKPEDPSLLEDPKIKEIAAKHKKTAAQVLIRFHIQRNVIVIPKSVTPARIVENIQVFDFKLSDEEMATILSFNRNWRACNVLQSSHLEDYPFNAEY val_WT_idx005193 val +linoleate OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O YDASSEDYNVFDDAKTYYASEERHQNRFGSRTRTYSQNSLMKQFERNGLREPYRRGSHDESSLPQGRRFLIQVDPTLESLQAQEDTDGNMQITIEDEGPKVLSLRTAASAGHNRFEVRGTYMLSNLLQELTLAKEYGRKQIVLDEGRLNENPVDRLSRLIRDHFWDGLTRRIDASSIEIAARDPKDWTDDPRPRIYVPAGVPEQYEYYKQVAEERPEIRLDVQQLPEKITPELIRDMNEKPGLLAVETEQVVDPETGRKTLQGLPFVVPGGRFNELYGWDSYMESLGLLVNDRVDLAKSMVLNFCFCIEHYGKILNATRSYYLGRSQPPFLTDMALRVYEKIKHEPDAKEFLRRSILAAIKEYHSVWTCEPRLDPVTGLSRYRPEGLGVPPETEAGHFVHILEPYVKKHNMEFKEFVRAYNYGEIKEPELDDYFMHDRAVRESGHDTTYRFEGICADLATIDLNSLLFKYETDIARTIRNVFDDKLVIPGEFCDRTPYQPGEVLASAAWDRRAKRRKLTVDKLMWDEEQGVFFDYDTAKRERCNYESSTTFWALWAGIATPKQAADMVRKGLPRFEAYGGLLAGTEKSRGDIGLERPNRQWDYPYGWAPQQMLAWTGLLRYSFTEEAERLAYKWLFMITKAFVDFNGVVVEKYDVTRPADPHRVDAEYGNQGLDFKGVAKEGFGWVNASYVYGLQIVNAHMRRALGTLTPS val_WT_idx003273 val +atp CCCC(O)C(=O)[O-] MNNNDIEYNAPSEIKYIDVVNTYDLEEEASKVVPHGGFNYIAGASGDEWTKRANDRAWKHKLLYPRLAQDVEAPDTSTEILGHKIKAPFIMAPIAAHGLAHTTKEAGTARAVSEFGTIMSISAYSGATFEEISEGLNGGPRWFQIYMAKDDQQNRDILDEAKSDGATAIILTADSTVSGNRDRDVKNKFVYPFGMPIVQRYLRGTAEGMSLNNIYGASKQKISPRDIEEIAGHSGLPVFVKGIQHPEDADMAIKRGASGIWVSNHGARQLYEAPGSFDTLPAIAERVNKRVPIVFDSGVRRGEHVAKALASGADVVALGRPVLFGLALGGWQGAYSVLDYFQKDLTRVMQLTGSQNVEDLKGLDLFDNPYGYEY val_WT_idx006096 val +nadp+ O=CCCC(=O)C(=O)[O-] MSVITEQNTYLNFINGEWVKSQSGDMVKVENPADVNDIVGYVQNSTAEDVERAVTAANEAKTAWRKLTGAERGQYLYKTADIMEQRLEEIAACATREMGKTLPEAKGETARGIAILRYYAGEGMRKTGDVIPSTDKDALMFTTRVPLGVVGVISPWNFPVAIPIWKMAPALVYGNTVVIKPATETAVTCAKIIACFEEAGLPAGVINLVTGPGSVVGQGLAEHDGVNAVTFTGSNQVGKIIGQAALARGAKYQLEMGGKNPVIVADDADLEAAAEAVITGAFRSTGQKCTATSRVIVQSGIYERFKEKLLQRTKDITIGDSLKEDVWMGPIASKNQLDNCLSYIEKGKQEGASLLIGGEKLENGKYQNGYYVQPAIFDNVTSEMTIAQEEIFGPVIALIKVDSIEEALNIANDVKFGLSASIFTENIGRMLSFIDEIDAGLVRINAESAGVELQAPFGGMKQSSSHSREQGEAAKDFFTAIKTVFVKP val_WT_idx001553 val +carbamoyl phosphate OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MNVDALTGGFDRRDWQEQTATDNPVRFAMIGVGWWTTEQAMPAVDAGDLCETTVLVSSDREKAADVAADSETVEHAITYEEFHDGAASDAYDAVYIVTPNALHLPYVETAAELDKAILCEKPMEATIERAERMVEVCDEHDATLMIAYRMHTEPAVRRAKDLIDEGYIGEPLFVHGNMTEPILELVPDPDQWRLDGELSGGCAVMDIGIYPLNTSRFLLDADPVAVRGTVASVQEEFADVPDEHGAFQLDFPGHVYAVCTASQNAHLDSHISVLGTEGKVRVEPAFYPWDDRALQLSHEGTTVEIDFEQIDQMEEEFEYFAHCLLTDTEPYADGEHGLVDINTIKSVYEASETESTVRLD val_WT_idx004934 val +adp N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAGYLRAVSSLCRASGSARTWAPAALTVPSWPEQPRRHYAEKRIKVEKPVVEMDGDEMTRIIWQFIKEKLILPHVDVQLKYFDLGLPNRDQTNDQVTIDSALATQKYSVAVKCATITPDEARVEEFKLKKMWKSPNGTIRNILGGTVFREPIICKNIPRLVPGWTKPITIGRHAHGDQYKATDFVVDRAGTFKLVFTPKDGSSAKEWEVYNFPAGGVGMGMYNTDESISGFAHSCFQYSIQKKWPLYLSTKNTILKAYDGRFKDIFQEIFDKHYKTDFDKNKIWYEHRLIDDMVAQVLKSSGGFVWACKNYDGDVQSDILAQGFGSLGLMTSVLVCPDGKTIEAEAAHGTVTRHYREHQKGRPTSTNPIASIFAWTRGLEHRGKLDGNQDLIRFAQTLEKVCVQTVESGAMTKDLAGCIHGLSNVKLNEHFLNTTDFLDTIKSNLDRALGKQ val_WT_idx005791 val +o2 CC(C)C(=O)C(=O)O MTLEIFEYLEKYDYEQVVFCQDKESGLKAIIAIHDTTLGPALGGTRMWTYDSEEAAIEDALRLAKGMTYKNAAAGLNLGGAKTVIIGDPRKDKSEAMFRALGRYIQGLNGRYITAVDVGTTVDDMDIIHEETDFVTGISPSFGSSGNPSPVTAYGVYRGMKAAAKEAFGTDNLEGKVIAVQGVGNVAYHLCKHLHAEGAKLIVTDINKEAVQRAVEEFGASAVEPNEIYGVECDIYAPCALGATVNDETIPQLKAKVIAGSANNQLKEDRHGDIIHEMGIVYAPDYVINAGGVINVADELYGYNRERALKRVESIYDTIAKVIEISKRDGIATYVAADRLAEERIASLKNSRSTYLRNGHDIISRR val_MD_idx004417 val +atp [C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+3] MFLDTTPFRADEPYDVFIAGSGPIGATFAKLCVDANLRVCMVEIGAADSFTSKPMKGDPNAPRSVQFGPGQVPIPGYHKKNEIEYQKDIDRFVNVIKGALSTCSIPTSNNHIATLDPSVVSNSLDKPFISLGKNPAQNPFVNLGAEAVTRGVGGMSTHWTCATPEFFAPADFNAPHRERPKLSTDAAEDARIWKDLYAQAKEIIGTSTTEFDHSIRHNLVLRKYNDIFQKENVIREFSPLPLACHRLTDPDYVEWHATDRILEELFTDPVKRGRFTLLTNHRCTKLVFKHYRPGEENEVDYALVEDLLPHMQNPGNPASVKKIYARSYVVACGAVATAQVLANSHIPPDDVVIPFPGGEKGSGGGERDATIPTPLMPMLGKYITEQPMTFCQVVLDSSLMEVVRNPPWPGLDWWKEKVARHVEAFPNDPIPIPFRDPEPQVTIKFTEEHPWHVQIHRDAFSYGAVAENMDTRVIVDYRFFGYTEPQEANELVFQQHYRDAYDMPQPTFKFTMSQDDRARARRMMDDMCNIALKIGGYLPGSEPQFMTPGLALHLAGTTRCGLDTQKTVGNTHCKVHNFNNLYVGGNGVIETGFAANPTLTSICYAIRASNDIIAKFGRHRG val_WT_idx006071 val +h2o2 C[C@@H](O)C(=O)SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O MELIEKHVSFGGWQNMYRHYSQSLKCEMNVGVYLPPKAANEKLPVLYWLSGLTCNEQNFITKSGMQRYAAEHNIIVVAPDTSPRGSHVADADRYDLGQGAGFYLNATQAPWNEHYKMYDYIRNELPDLVMHHFPATAKKSISGHSMGGLGALVLALRNPDEYVSVSAFSPIVSPSQVPWGQQAFAAYLAENKDAWLDYDPVSLISQGQRVAEIMVDQGLSDDFYAEQLRTPNLEKICQEMNIKTLIRYHEGYDHSYYFVSSFIGEHIAYHANKLNMR val_WT_idx003001 val +3-o-methylgallate CC(C)CC(N=C(O)[C@H](Cc1ccccc1)N=C(O)[C@H](CC(=O)O)N=C(O)CN=C(O)[C@H](CCC(=O)O)N=C(O)CN=C(O)[C@H](CO)N=C(O)[C@H](CC(=O)O)N=C(O)[C@H](C)N)C(O)=N[C@@H](C)C(O)=N[C@@H](CCC(=O)O)C(O)=NCC(O)=NCC(O)=NCC(O)=N[C@H](C(O)=N[C@@H](CCCNC(=N)N)C(=O)O)C(C)C MAHVRGLQLPGCLALAALCSLVHSQHVFLAPQQARSLLQRVRRANTFLEEVRKGNLERECVEETCSYEEAFEALESSTATDVFWAKYTACETARTPRDKLAACLEGNCAEGLGTNYRGHVNITRSGIECQLWRSRYPHKPEINSTTHPGADLQENFCRNPDSSTTGPWCYTTDPTVRRQECSIPVCGQDQVTVAMTPRSEGSSVNLSPPLEQCVPDRGQQYQGRLAVTTHGLPCLAWASAQAKALSKHQDFNSAVQLVENFCRNPDGDEEGVWCYVAGKPGDFGYCDLNYCEEAVEEETGDGLDEDSDRAIEGRTATSEYQTFFNPRTFGSGEADCGLRPLFEKKSLEDKTERELLESYIDGRIVEGSDAEIGMSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTENDLLVRIGKHSRTRYERNIEKISMLEKIYIHPRYNWRENLDRDIALMKLKKPVAFSDYIHPVCLPDRETAASLLQAGYKGRVTGWGNLKETWTANVGKGQPSVLQVVNLPIVERPVCKDSTRIRITDNMFCAGYKPDEGKRGDACEGDSGGPFVMKSPFNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDQFGE val_WT_idx011540 val +crotonyl-coa Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)OP(=O)(O)O)c2C)c(=N)[nH]1 MAQGLIEVERKFVPGPSTEERLQELGGTLEHRVTFRDSYYDTPELSLMRADYWLRQREGSGWELKCPGAAGVSGPHTEYTELTAEPSIVAQLCEVLGAEVPGAGGVAAVLGPLGLQLVASFVTKRSAWKLVLSGADGEERLLRVDLDTADFGYAVGEVEALVHKEAEVPAALEKIHHLSSLLGVLEQGRAPAKLIVYLQRFRPQDYQRLLEVYGSKEKP val_WT_idx012391 val +atp Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MRAHYSYLKGDNVAVAQCPASCGELIQGWILGSEKLVSCPVDWYSTVAVTAAPPLINERPLSRAMVERVLAHWQYPAHWSNEIRVDVRSSIPVAKGMASSTADIAATAVATAHHLGHSLDETTLAQLCVSIQPTDSTVFHQLTLFDHNNAATQIACEPPPPIDLLVLESPVTLRTQDYHRLPRQQKLIASSATLQQAWNLVQEACITQNPLRLGEAATLSAIASQTLLPKPGFTALLSLVEECDLYGLNVAHSGSVVGLMLDRKRHDIARLKGKLAEKKLTRHWPKQHLLKMVTGGVKLQ val_MD_idx006004 val +6-chloro-l-tryptophan CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(=N)[nH]1 MFQIRSFLVGISAFVMAVLGSAAYSAQPGGEYPTVDDIPVGEVRLYKIGDGVWSHIATQKLGDTVYSSNGLIVRDADELLLIDTAWGAKNTVALLAEIEKQIGLPVTRSISTHFHDDRVGGVDVLRAAGVATYTSPLTRQLAEAAGNEVPAHSLKALSSSGDVVRFGPVEVFYPGAAHSGDNLVVYVPAVRVLFGGCAVHEASRESAGNVADANLAEWPATIKRIQQRYPEAEVVIPGHGLPGGLELLQHTTNVVKTHKVRPVAE val_WT_idx011942 val +l-tyrosine N[C@@H](Cc1ccc(O)cc1)C(=O)O MSNKYRVRKNVLHLTDTEKRDFVRTVLILKEKGIYDRYIAWHGAAGKFHTPPGSDRNAAHMSSAFLPWHREYLLRFERDLQSINPEVTLPYWEWETDAQMQDPSQSQIWSADFMGGNGNPIKDFIVDTGPFAAGRWTTIDEQGNPSGGLKRNFGATKEAPTLPTRDDVLNALKITQYDTPPWDMTSQNSFRNQLEGFINGPQLHNRVHRWVGGQMGVGPTAPNDPVFFLHHANVDRIWAVWQIIHRNQNYQPMKNGPFGQNFRDPMYPWNTTPEDVMNHRKLGYVYDIELRKSKRSS val_MD_idx003787 val +h2o2 OC[C@@H](O)C(O)[C@H](O)CO MKLNKQNLTQLAPEVKLPAYTLADTRQGIAHIGVGGFHRAHQAYYTDALMNTGEGLDWSICGVGLRSEDRKARDDLAGQDYLFTLYELGDTDDTEVRVIGSISDMLLAEDSAQALIDKLASPEIRIVSLTITEGGYCIDDSNGEFMAHLPQIQHDLAHPSSPKTVFGFICAALTQRRAAGIPAFTVMSCDNLPHNGAVTRKALLAFAALHNAELHDWIKAHVSFPNAMVARITPMTSTAHRLQLHDEHGIDDAWPVVCEPFVQWVLEDKFVNGRPAWEKVGVQFTDDVTPYEEMKIGLLNGSHLALTYLGFLKGYRFVHETMNDPLFVAYMRAYMDLDVTPNLAPVPGIDLTDYKQTLVDRFSNQAIADQLERVCSDGSSKFPKFTVPTINRLIADGRETERAALVVAAWALYLKGVDENGVSYTIPDPRAEFCQGLVSDDALISQRLLAVEEIFGTAIPNSPEFVAAFERCYGSLRDNGVTTTLKHLLKKPV val_MD_idx003156 val +pyruvate N#CCC#N MGIKLPTLEDLREISKQFNLDLEDEELKSFLQLLKLQLESYERLDSLPDYTPRVKYQRTLGRPPMKEENPYGALVWITSIKGKEEGKLKGKRICIKDNVMIAGIPMLNGSKMLEGFVPHMDATVVSRILDEAGEIVAKTTCEDLCFSGGSHTSYPWPVLNPRNPEYMAGGSSSGSAVAVASGYCDMAVGGDQGGSIRIPSSWVGIYGLKPTHGLVPYTGAFSIEPTLDHLGPMANTVKDVALLLEVIAGRDELDSRQPDSLPPPPVKPYSKLIDGDVKDMKVGIVKEGFNWSNSEKDVDELVLDSAKKLEDYGIKVEDTSIPLHRMGLDIWTPIAIEGATATMILGSGVGWGRKGLFETQIADFFGNSLKSRARDLPNTVKGVLMLGYLMIKMYNNRYYAKARNLSIVLKEAYDSALRKYDALIMPTTPMKAMRYKSEPGFDEYFIMALGMINNTAPFDVTGHPAMNIPVGYSNGLPVGLMIIGRHFEEDKVLKLANVFERIKK val_WT_idx012253 val +phenacetin Cc1ccccc1 MAMHPRKDWYELTRATNWTPSYVTEEQLFPERMSGHMGIPLEKWESYDEPYKTSYPEYVSIQREKDAGAYSVKAALERAKIYENSDPGWISTLKSHYGAIAVGEYAAVTGEGRMARFSKAPGNRNMATFGMMDELRHGQLQLFFPHEYCKKDRQFDWAWRAYHSNEWAAIAAKHFFDDIITGRDAISVAIMLTFSFETGFANMQFLGLAADAAEAGDYTFANLISSIQTDESRHAQQGGPALQLLIENGKREEAQKKVDMAIWRAWRLFAVLTGPVMDYYTPLEDRSQSFKEFMYEWIIGQFERSLIDLGLDKPWYWDLFLKDIDELHHSYHMGVWYWRTTAWWNPAAGVTPEERDWLEEKYPGWNKRWGRCWDVITENVLNDRMDLVSPETLPSVCNMSQIPLVGVPGDDWNIEVFSLEHNGRLYHFGSEVDRWVFQQDPVQYQNHMNIVDRFLAGQIQPMTLEGALKYMGFQSIEEMGKDAHDFAWADKCKPAMKKSA val_MD_idx003665 val +h2o2 O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1 MKKITLALSAVCLLFTLNHSANALVSSPSTLNPGTNVAKLAEQAPVHWVSVAQIENSLTGRPPMAVGFDIDDTVLFSSPGFWRGKKTYSPDSDDYLKNPAFWEKMNNGWDEFSIPKEVARQLIDMHVRRGDSIYFVTGRSQTKTETVSKTLADNFHIPAANMNPVIFAGDKPEQNTKVQWLQEKNMRIFYGDSDNDITAARDCGIRGIRILRAANSTYKPLPQAGAFGEEVIVNSEY val_WT_idx003078 val +nadph CCCO MKAARLHEYNKPLRIEDVDYPRLEGRFDVIVRIAGAGVCHTDLHLVQGMWHELLQPKLPYTLGHENVGYIEEVAEGVEGLEKGDPVILHPAVTDGTCLACRAGEDMHCENLEFPGLNIDGGFAEFMRTSHRSVIKLPKDISREKLVEMAPLADAGITAYRAVKKAARTLYPGAYVAIVGVGGLGHIAVQLLKVMTPATVIALDVKEEKLKLAERLGADHVVDARRDPVKQVMELTRGRGVNVAMDFVGSQATVDYTPYLLGRMGRLIIVGYGGELRFPTIRVISSEVSFEGSLVGNYVELHELVTLALQGKVRVEVDIHKLDEINDVLERLEKGEVLGRAVLIP val_WT_idx004710 val +biochanin a Cc1nnc(SCC2=C(C(=O)O)N3C(=O)[C@@H](N=C(O)Cn4cnnn4)[C@H]3SC2)s1 MSIQHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVEYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDRWEPELNEAIPNDERDTTMPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW val_WT_idx003713 val +alpha,alpha-trehalose CC(C)(COP(=O)(O)OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)CCS(=O)O MYELTPEQRTLQTQARELAQSVFASTAVQTDLTEQYPWDNVAQLRDAGFMGMMLPTSVGGRGLSTLDTVIVIEEMAKACATMGRITVDSNLGAIGAITKYGSEEQIKLAADLVLAGDKPAICISEPNAGSAASEMTTRADKNGDHYILNGEKYWITGGGVSKLHLIFARVFDDGVEQGIGAFITVLDDHGPEGLKVGRRLYAMGVRGIPETHLEFHDLKIHKSMMITFPDGLKRGFAALMSAYNAERVGAGAVALGIAQCAFEEGVAYLKRREQFGRPLAEFQGLQWMVADMSVQLEAARLMLRSAAVSGETFPDINKAAQAKIFAAETANKVTNDALQFFGSSGYGRHNPMERHVRDARMFTIAGGTAQILRTQVASKILDMKLPQTRDGYLKAAQNSKR val_MD_idx006894 val +atp Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMSTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV val_MD_idx006262 val +zn2+ CC(=O)c1c(O)cc(O)c(C(C)=O)c1O MEARNMTPFTYFSLPMQKLFLRNQAAVRNKPYAKYFRSEMRVPLSAVRKIQQGPMALEDTLTPSIEDINRLLEPDFVSEESGYALLPGPMAYVQSRKFFPGCTAQMFKWWFIWHPAESERYTLWFPYAHVSNPCVHHQRLRDESLSFEERLYGNTFCASEYVGDRLMHLHIDFQQPASLGLNTDLYREAKIDGSVSALMSLADHPEVPVSLMVQLFKEVPDGMYLTSRYWVGAHPSMARFPGAEKAASLLKENGFGEAELETLAYEFAVHDMCEFNHLASFLPDLYREFGTPAA val_MD_idx007736 val +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) COC(=O)Cc1c[nH]c2ccccc12 MAEENQEETLELKPSRKPPHFVLIHGMSLGSWCWYKIKCLMEVSGFTVTCIDLKSSGIDSSSVDSLTTFDQYNQPLIDFLSSFPEQEQVILVGHSAGGLSLTSAIQRFPKKICLAVFIGASMLKNGLQTDEDMKDGVPDLSEHGDVYELGFGLGPENPPTSAIIKPEYRRKLLYHMSPQQECSLAALMMRPAPILALTTAKLEEEEKEKGQEEQVPRVYIKTLLDRVMKPEQQDAMIRRWPPSQVYELESDHSPFFSNPFVLFGLLIKAAVSVGSI val_WT_idx002956 val +p-nitrophenyl-beta-d-xylopyranoside CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12 MLKPQQTTTRDLISLDGLWKFALASDDNNTQPWTSQLKTSLECPVPASYNDIFADSKIHDHVGWVYYQRDVIVPKGWSEERYLVRCEAATHHGRIYVNGNLVADHVGGYTPFEADITDLVAAGEQFRLTIAVDNELTYQTIPPGKVEILEATGKKVQTYQHDFYNYAGLARSVWLYSVPQQHIQDITVRTDVQGTTGLIDYNVVASTTQGTIQVAVIDEDGTTVATSSGSNGTIHIPSVHLWQPGAAYLYQLHASIIDSSKKTIDTYKLATGIRTVKVQGTQFLINDKPFYFTGFGKHEDTNIRGKGHDDAYMVHDFQLLHWMGANSFRTSHYPYAEEVMEYADRQGIVVIDETPAVGLAFSIGAGAQTSNPPATFSPDRINNKTREAHAQAIRELIHRDKNHPSVVMWSIANEPASNEDGAREYFAPLPKLARQLDPTRPVTFANQGLATYKADRIADLFDVLCLNRYFGWYTQTAELDEAEAALEEELRGWTEKYDKPIVMTEYGADTVAGLHSVMVTPWSEEFQVEMLDMYHRVFDRFEAMAGEQVWNFADFQTAVGVSKVDGNKKGVFTRDRKPKAAAHLLRKRWTNLHNGTAEGGKTFQ val_MD_idx007017 val +oxacillin CC=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MGFLDGKRILLTGLLSNRSIAYGIAKACKREGAELAFTYVGDRFKDRITEFAAEFGSELVFPCDVADDAQIDALFASLKTHWDSLDGLVHSIGFAPREAIAGDFLDGLTRENFRIAHDISAYSFPALAKAALPMLSDDASLLTLSYLGAERAIPNYNTMGLAKAALEASVRYLAVSLGAKGVRVNAISAGPIKTLAASGIKSFGKILDFVESNSPLKRNVTIEQVGNAGAFLLSDLASGVTAEVMHVDSGFNAVVGGMAGLEE val_WT_idx007421 val +oxalate C[C@H](O)C(=O)[O-] MSLPAAFLRDAERLIPAERRFDDPTSTLAFGTDASFYRLIPKLVVRVESEDEVVGLIKLAQRERVPVTFRAAGTSLSGQAISDSVLIVLGDNWNGREIRRQGEQIRLQPGVIGAQANAWLAPFGRKIGPDPASINACKIGGIVANNASGMCCGTAQNTYHTLAGLRLVLADGTRLDSEDPASVAAFESSHAELLEALARLGRETRANTALAERIRHKYRLKNTTGLSLNALVDYDQPLDILQHLLVGSEGTLGFISAVTYDTVPDHPHKASALLVFPSVESCCRAVPVLKQQPVSAVELLDRRSLRSVQNMPGMPLWVKGLSDNACALLIESRAASQSLLHEQLQQIMASIADFPLEQQVDFSEDPAVYNQLWKIRKDTFPAVGAVRQTGTTVIIEDVTFPVEQLAEGVNRLIQLFDKHHYDEAIIFGHALEGNLHFVFTQGFNSAEEVARYQAFMDDVAQLVAVEFGGSLKAEHGTGRNMAPFVELEWGHDAYQLMWKLKRLLDPNGILNPDVVLSEDPDIHLKNLKPLPAADKIVDKCIECGFCEPVCPSKGLTLSPRQRIVMWRDIQAKQRAGIDTRELMQSYQYQGIDTCAATGLCAQRCPVGINTGELVKKLRSQAADHAKTADWLAEHFHTALSGARLTLTAANTARKLLGAPRLGRLSASLSKASKGRLPQWTPAMPQPLRPLAFGATSNDARPRVVYLAACVSRVMGPAYADREQSSLLDKTRALLEKAGYQVVFPDNADSLCCGQPFASKGYPEQAEHKRQELITALLHASRGGLDPIYCDTSPCTLRLVQDLSDTRLDLYDPVRFIRTHLLDRLEFTPQDEPVAVHVTCSTQHLGESQALIDLARRCSKQVVIPEGIHCCGFAGDKGFTTPELNAHSLRSLKDAVQYCSEGISTSRTCEIGLSSHSGIDYHGLVYLVDRVTRPRSL val_WT_idx006190 val +geranyl diphosphate O=C(O)[C@H]1C[C@@H](O)CN1 MFADHVFHVVDTHTEGEPTRIVLSGVNVKGEDIIEKREYFKEHYDWIRTALLHEPRGHSDQFGAVLVPSDIADFGVIYMDTSGYLDMCGHATMGVATVLVELGIIEKKEPYTTVKLETPAGLVEAKAKVKGGVVKEVTVVDVPSFYVGEFVIEYPGRGKIKVDVAFGGNFYVIADARDLGLRVRREYIKELIPTALKLIKVANEQIKVQHPRKGVQNRINHAMLTDEPEREDSDGKNVVIWGEGSVDRSPCGTGSASRVATLYSKGILKEGDIFVHESILGTQFRIKIVGTTKIGEYTAIIPEITGSAYITKISQDIISKNDPLWKGFLLR val_MD_idx008620 val +l-alanine OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O MSWHISSKALDQDQLLVDESLFAQGNGYLGIRGNFEEGYAADMTTIRGAYLNAFHDVVPIEYGEKLFGFPDTQQKLVNNIDVQSIRIIIDGDDFSLFQGEILDFERFLYMKDGYSERRIHWKSPAGKEVSIHFYRMISFTDKELFVQWIDIEPISQVQEIEIVSTVDGDVSNFVEASDPRVASGHAKRLHVTDVQDKGPYMQVSDETEVSKLKVSATTWVSASREALKESRSSFEGKVEERRTFSGEGSLRYEKRSVYTDTYRHESSPSEAGFELAKRLSAVSLDELIRGQRAYLNRFWQTSDIRIAGDDKLQEGIRFNLYQLLQSVGKEPTSNISAKGLSGEGYEGHYFWDTEIYMYPPFLMTDPEIAKNLLLHRFSLLDAARERAKEMGHRQGALFPWRTISGGECSAFFPAGSAQYHISADIAYSFIQYYLTTGDEVFLADYGAELLVETARLWIDTGHMKDGRFRIDDVTGPDEYTCIVNNNYYTNSMAKHNLEWAVKAMALVEERHPTVYKNLAARLAVTDDELKAFREASESMYYPYSDSHRIHAQDDTFLNKQVWDIEGTPKEEFPLLLHYHPLTLYRYQVCKQADTVLSHFLLEDEADEETIRRSYDYYEQVTTHDSSLSFCVFSIMAAKLGYEKKAYEYFSETARLDLDNTHKNTKDGLHMANMGGTWLALVSGFGGMRVKETGLHFAPRLPEAWDSLSFQIQYQGRVIALDIGRDKTVYTLTEGDVINMYHHGKLFTLTEQQTLLHA val_WT_idx008878 val +formate CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c(=O)[nH]n3C)CS[C@H]12)c1csc(=N)[nH]1 MKQRIALSLLALGPLLLVPRVYAAADEPMANIVEKAVQPLLEEYRIPGMAVAVLKEGKPHYFNYGVANRESGRRISERTLFEIGSVSKTFTATLGTYAVVKGGFRLDDKVSQHAPWLQNSAFDRVTMAQLATYSAGGLPLQFPDAVDSNERMRQYYRQWSPLYAAGTHREYSNPSIGLFGHLAASTLGQPFRQLMSQTLLPKLDLQHTYLEVPDAAMVDYAYGYSKEDKPVRVNPGVLADEAYGIKTSAADLIKFVGANMTGSGDKAVQQALAMTRTGFYSVGEMTQGLGWESYAYPVTEQALLAGNSPAVSFKANPVKPFVAPRVMGNERLYNKTGSTNGFGAYVVFVPARGVGIVMLANRNYPIEARVKAAYAIMRHLAP val_WT_idx012000 val +atp CC(=O)OCC[C@H](N)C(=O)O MYNKETICVQGNYKPGNGEPRVLPLYQSTTFKYSSIDQLAELFDLKVDGHIYSRISNPTIQAFEEKISLLEGGVSSVAVSSGQSANMLAVLNICKSGDSILCSSKVYGGTFNLLGPSLKKFGIDLISFDLDSSEDEIVELAKENTKVVFAETLANPTLEVIDFEKIANVAKRINVPFIVDNSLASPVLCNPLKYGANIVTHSTTKYLDGHASSVGGIIVDGGNFNWDNGKFPELVEPDPTYHGISYTQKFGNAAYATKARVQLLRDYGNCLSPFNAYLTNLNVETLHLRMERHSENALKIARFLEKHENVDWINYPGLEDNKYYENAKKYLSRGCSGVLSFGVRGGLENAKKFVEKLQIASLVTHVSDVRTCVIHPASTTHRQLTEEQLIASGVLPSLIRLSVGIENVEDLIADLNQALNF val_WT_idx009216 val +nad+ CCC(=O)C(=O)O MTKVETRLEILDVTLRDGEQTRGVSFSTSEKLNIAKFLLQKLNVDRVEIASARVSKGELETVQKIMEWAATEQLTERIEILGFVDGNKTVDWIKDSGAKVLNLVTKGSLHHLEKQLGKTPKEFFTDVSFVIEYAIKSGLKINVYLEDWSNGFRNSPDYVKSLVEHLSKEHIERIFLPDTLGVLSPEETFQGVDSLIQKYPDIHFEFHGHNDYDLSVANSLQAIRAGVKGLHASINGLGERAGNTPLEALVTTIHDKSNSKTNINEIAITEASRLVEVFSGKRISANRPIVGEDVFTQTAGVHADGDKKGNLYANPILPERFGRKRSYALGKLAGKASISENVKQLGMVLSEVVLQKVLERVIELGDQNKLVTPEDLPFIIADVSGRTGEKVLTIKSCNIHSGIGIRPHAQIELEYQGKIHKEISEGDGGYDAFMNALTKITNRLGISIPKLIDYEVRIPPGGKTDALVETRITWNKSLDLEEDQTFKTMGVHPDQTVAAVHATEKMLNQILQPWQI val_MD_idx005243 val +cinnamyl aldehyde Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSEENVQEFVLKEDCELRFAAGDDSDVCLELVKGYAEIFGTELLLNKKYTFPAKSRVAAFTWKGATIELVGTTESAYVAESTPMVIYLNIHAAMEEVRKKREEQAAGNSNKAKGPRLLLVGPTDVGKTTVSRILCNYSVRQGRTPIFVELDVGQNSVSVPGTVAAVLVQKTADVIDGFERNQPIVFNFGHTSPSANLSLYEALFKEMATTLNAQIQENDEAKIGGMIINTCGWVDGEGYKCIVKAASAFEVDVVIVLDHERLYSDLSKELPEFVRLTHVPKSGGVEQRTGQIRSKMRGENVHRYFYGTRANNLYPFTFDVSFDDVTLCKIGAEQLPDSCLPFGMEVENHETKLVIMEPSADIKHHLFAFSRSTKADENVLKSPVFGFCLVTEVDLEKRTMSILCPQRTIPSKVLVFSDITHLDDQIKR val_WT_idx009826 val +alpha-cedrene Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C MKKSVDFIGVGTGPFNLSIAALSHQIEELDCLFFDEHPHFSWHPGMLVPDCHMQTVFLKDLVSAVAPTNPYSFVNYLVKHKKFYRFLTSRLRTVSREEFSDYLRWAAEDMNNLYFSHTVENIDFDKKRRLFLVQTSQGEYFARNIALGTGKQPYLPPCVKHMTQSCFHASEMNLRRPDLSGKRITVVGGGQSGADLFLNALRGEWGEAAEINWVSRRNNFNALDEAAFADEYFTPEYISGFSGLEEDIRHQLLDEQKMTSDGITADSLLTIYRELYHRFEVLRKPRNIRLLPSRSVTTLESSGPGWKLLMEHHLDQGRESLESDVVIFATGYRSALPQILPSLMPLITMHDKNTFKVRDDFTLEWSGPKENNIFVVNASMQTHGIAEPQLSLMAWRSARILNRVMGRDLFDLSMPPALIQWRSGT val_MD_idx003686 val +udp-d-galactose O=C(O)CCC(=O)C(=O)O MREWKIIDSTLREGEQFEKANFSTQDKVEIAKALDEFGIEYIEVTTPVASPQSRKDAEVLASLGLKAKVVTLIQCRLDAAKVAVETGVQGIDLLFGTSKYLRAAHGRDIPRIIEEAKEVIAYIREAAPHVEVRFSAEDTFRSEEQDLLAVYEAVAPYVDRVGLADTVGVATPRQVYALVREVRRVVGPRVDIEFHGHNDTGCAIANAYEAIEAGATHVDTTILGIGERNGITPLGGFLARMYTLQPEYVRRKYKLEMLPELDRMVARMVGVEIPFNNYITGETAFSHKAGMHLKAIYINPEAYEPYPPEVFGVKRKLIIASRLTGRHAIKARAEELGLHYGEEELHRVTQHIKALADRGQLTLEELDRILREWITA val_MD_idx005182 val +nadph CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@H]12)c1ccco1 MRDTRFPCLCGIAASTLLFATTPAIAGEAPADRLKALVDAAVQPVMKANDIPGLAVAISLKGEPHYFSYGLASKEDGRRVTPETLFEIGSVSKTFTATLAGYALTQDKMRLDDRASQHWPALQGSRFDGISLLDLATYTAGGLPLQFPDSVQKDQAQIRDYYRQWQPTYAPGSQRLYSNPSIGLFGYLAARSLGQPFERLMEQQVFPALGLEQTHLDVPEAALAQYAQGYGKDDRPLRVGPGPLDAEGYGVKTSAADLLRFVDANLHPERLDRPWAQALDATHRGYYKVGDMTQGLGWEAYDWPISLKRLQAGNSTPMALQPHRIARLPAPQALEGQRLLNKTGSTNGFGAYVAFVPGRDLGLVILANRNYPNAERVKIAYAILSGLEQQGKVPLKR val_WT_idx003649 val +butyrylthiocholine Cc1ccc(C(=O)O)c([O-])c1 MQNEKLDHESVTQAMQPKDTPELRALYKSFEEESIIPLWTQLGDLMPIHPKSKAVPHVWKWSTLLRLARKSGELVPVGRGGERRALGLANPGLGGNAYISPTMWAGIQYLGPRETAPEHRHSQNAFRFVVEGEGVWTVVNGDPVRMSRGDLLLTPGWCFHGHHNDTDQPMAWIDGLDIPFSQQMDVGFFEFGSDRVTDYATPNFSRGERLWCHPGLRPLSGLQNTVASPIGAYRWEFTDRALTEQLLLEDEGQPATVAPGHAAIRYVNPTTGGDVMPTLRCEFHRLRAGTETATRNEVGSTVFQVFEGAGAVVMNGETTKLEKGDMFVVPSWVPWSLQAETQFDLFRFSDAPIMEALSFMRTKIEGQK val_WT_idx006584 val +d-glyceraldehyde 3-phosphate O=C[O-] MKIVLVLYDAGKHAADEEKLYGCTENKLGIANWLKDQGHELITTSDKEGETSELDKHIPDADIIITTPFHPAYITKERLDKAKNLKLVVVAGVGSDHIDLDYINQTGKKISVLEVTGSNVVSVAEHVVMTMLVLVRNFVPAHEQIINHDWEVAAIAKDAYDIEGKTIATIGAGRIGYRVLERLLPFNPKELLYYDYQALPKEAEEKVGARRVENIEELVAQADIVTVNAPLHAGTKGLINKELLSKFKKGAWLVNTARGAICVAEDVAAALESGQLRGYGGDVWFPQPAPKDHPWRDMRNKRGAGNAMTPHYSGTTLDAQTRYAEGTKNILESFFTGKFDYRPQDIILLNGEYVTKAYGKHDKK val_MD_idx003914 val +cyclohexanol CCO MGTKGKVIKCKAAIAWEAGKPLCIEEVEVAPPKAHEVRIQIIATSLCHTDATVIDSKFEGLAFPVIVGHEAAGIVESIGPGVTNVKPGDKVIPLYAPLCRKCKFCLSPLTNLCGKISNLKSPASDQQLMEDKTSRFTCKGKPVYHFFGTSTFSQYTVVSDINLAKIDDDANLERVCLLGCGFSTGYGAAINNAKVTPGSTCAVFGLGGVGLSAVMGCKAAGASRIIGIDINSEKFVKAKALGATDCLNPRDLHKPIQEVIIELTKGGVDFALDCAGGSETMKAALDCTTAGWGSCTFIGVAAGSKGLTIFPEELIIGRTINGTFFGGWKSVDSIPKLVTDYKNKKFNLDALVTHTLPFDKISEAFDLMNQGKSVRTILIF val_WT_idx000070 val +h2o2 CCCCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MTSMTQSLREVIKAMTKARNFERVLGKITLVSAAPGKVICEMKVEEEHTNAIGTLHGGLTATLVDNISTMALLCTERGAPGVSVDMNITYMSPAKLGEDIVITAHVLKQGKTLAFTSVDLTNKATGKLIAQGRHTKHLGN val_WT_idx003014 val +n(omega)-(l-arginino)succinate O=C(CO)COP(=O)(O)O MARTFFVGGNFKLNGSKQSIKEIVERLNTASIPENVEVVICPPATYLDYSVSLVKKPQVTVGAQNAYLKASGAFTGENSVDQIKDVGAKWVILGHSERRSYFHEDDKFIADKTKFALGQGVGVILCIGETLEEKKAGKTLDVVERQLNAVLEEVKDWTNVVVAYEPVWAIGTGLAATPEDAQDIHASIRKFLASKLGDKAASELRILTGGSANGSNAVTFKDKADVDGFLVGGASLKPEFVDIINSRN val_MD_idx008726 val +glutaryl-coa N[C@@H](Cc1ccccc1)C(=O)O MASNGHVNGGENFELCKKSSATDPLNWEMAAESLRGSHLDEVKKMVSEFRKPMVKLGGETLTVAQVAAIAVRDKSANGVKVELSEEARAGVKASSDWVMDSMNKGTDSYGVTTGFGATSHRRTKNGGALQKELIRFLNAGVFGNGTETSHTLPHSATRAAMLVRINTLLQGYSGIRFEILEAIAKLINSNITPCLPLRGTITASGDLVPLSYIAGLLTGRPNSKAVSPNGETLNAEEAFRVAGVNGGFFELQPKEGLALVNGTAVGSGMASMVLFDSNILAVMSEVLSAIFAEVMNGKPEFTDHLTHKLKHHPGQIEAAAIMEHILDGSSYVKAAQKLHEMDPLQKPKQDRYALRTSPQWLGPQIEVIRAATKMIEREINSVNDNPLIDVSRNKALHGGNFQGTPIGVSMDNARLALASIGKLMFAQFSELVNDYYNNGLPSNLTASRNPSLDYGFKGAEIAMASYCSELQFLANPVTNHVQSAEQHNQDVNSLGLISARKTAEAVDILKLMSSTYLVALCQAIDLRHLEENLKNAVKNTVSQVAKRTLTMGANGELHPARFCEKELLRVVDREYLFAYADDPCSCNYPLMQKLRQVLVDHAMNNGESEKNVNSSIFQKIGAFEDELKAVLPKEVESARAALECGNPAIANRITECRSYPLYRFVRKELGTELLTGERVRSPGEECEKVFTAMCNGQIIDPMLECLKSWNGAPLPIC val_WT_idx004233 val +feruloyl-coa FCCl MSTKLRYLHHPASQPCRAVHQFMLENNIEFQEEIVDITTDINEQPEFRERYNPTGQVPILVDGDFTIWESAAIVYYLSEKYDCSSSWWGSTLEERGHIQQYMHWYAYTLRLGGGAFHWTIFAPMIYGYDKDFTVEVTKGRFLLYESFDILEKYWLKDGDYLCGNTLSYPDLATCQDLVSHDAGRIIPTSMWDSHPKVKAWFARMMDREHAKTVSAWQYENVRKYLDDGVKLNFQRKTAVLKGTEVYSGHNNGIIYNGDDDSFVTQHG val_WT_idx013342 val +atp Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MAVCGLGSRLGLGSRLGLRGCFGAARLLYPRFQSRGPQGVEDGDRPQPSSKTPRIPKIYTKTGDKGFSSTFTGERRPRDDQVFEAVGTTDELSSAIGFALELVTEKGHTFAEELQKIQCTLQDVGSALATPCSSAREAHLKYTTFKAGPILELEQWIDKYTSQLPPLTAFILPSGGKISSALHFCRAVCRRAERRVVPLVQMGETDANVAKFLNRLSDYLFTLARYAAMKEGNQEKIYMKNDPSAESEGL val_MD_idx005605 val +2-phospho-d-glycerate NC[C@@H]1CC[C@@H](N)[C@@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)O1 MIVNCDHDNLDAWLALRSALWPTCPLEEHRAEMREILASPHHTAFMARGLDGAFVGFAEVALRHDYVNGCESSPVAFLEGIYTVECARRQGWAAHLIAQVQEWAKQQGCSELASDTDIANLDSQRLHAALGFAETERVVFYRKTLG val_WT_idx008459 val +l-glutamate N[C@@H](CS)C(=O)O MQLTKGLEVEIYTGKKTGEIVGLSDRIVRDLSGFVREPDSRNVEYTTPPLNSYDRLLCGILQPRRQLRHYLSQLGEDYTLIPGSCLALGGTDTFYRSDPQNPYHTYIEQTYSTQVVSASIHINIGIPDVEELIRACRLVRMEAPLYLALSASSPFLNGQVTGYHSSRWQMFPKTPQEVPLFTSHGHFVQWTEEQLTLGTMQNVRHLWSAVRPNGDNRPHNLNRLELRICDLVTNPLSLLAIVALLEARLQQMLADPTLDPLQQSQLTPSELLALADQNEISAAVSSLDSTLHHWRDGRAIAAREWIEELYQSVQLEAKYQGFACFLPPLRKILREGNQAQQWLTQYEQGKTPQTIVQEAILQTEMEEAILAQDLCLPLSKARDEILSLV val_MD_idx009261 val +atp OCC(O)CO MADYVLAIDQGTTSSRAIVFNHSGEIYSTGQLEHDQIFPRAGWVEHNPEQIWNNVREVVGLALTRGNLTHEDIAAVGITNQRETAVVWDKTTGKPVYNAIVWQDTRTQKIVDELGGDEGAEKYKSIVGLPLATYFSGPKIKWILDNVEGAREKAEKGDLLFGNTDTWVLWNMTGGTEGGVHVTDVTNASRTMLMDLDTLSWREDIAADMGIPLSMLPDIRSSSEVYGHGRPRGLVPGVPIAGILGDQQAATFGQACFEVGQAKNTYGTGNFLLLNTGTEKVMSKNGLLTTVCYKIGDAPAVYALEGSIAVTGSLVQWLRDNLGMFEDAPDVEWLAGKVQDNGGVYFVPAFSGLFAPYWRPDARGALVGLTRYVNRNHIARAALEAIAYQSREVVDAMNADSGVDLTELRVDGGMVANELLMQFQADQLGVDVVRPKVAETTALGAAYAAGIAVGFWKGEQDVIDNWAEDKRWSPSMESGERERLYRNWKKAVTKTMEWVDEDVEQ val_MD_idx006085 val +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKISRETLHQLIENKLCQAGLKREHAATVAEVLVYADARGIHSHGAVRVEYYAERISKGGTNREPEFRLEETGPCSAILHADNAAGQVAAKMGMEHAIKTAQQNGVAVVGISRMGHSGAISYFVQQAARAGFIGISMCQSNPMVVPFGGAEIYYGTNPLAFAAPGEGDEILTFDMATTVQAWGKVLDARSRNMSIPDTWAVDKNGVPTTDPFAVHALLPAAGPKGYGLMMMIDVLSGVLLGLPFGRQVSSMYDDLHAGRNLGQLHIVINPNFFSSSELFRQHLSQTMRELNAITPAPGFNQVYYPGQDQDIKQRKAAVEGIEIVDDIYQYLISDALYNTSYETKNPFAQ val_MD_idx002936 val +h2o2 N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAQKSTIIYTKTDEAPALATSSLLPIVQAYVKNAGITMETRDISLAARIIAQFPERLTGDQKISDALSELGEMVLTPEANIIKLPNISASVPQIKATVAELQAKGYDLPDYPEDPSNDEEKAIKAKFDIAKGSAVNPVLREGNSDRRAPKAVKNYAKNHPHSMGEWKSDSKSHVSSMTSGDFYGSERSVEIEEATNYRIFFTDDAGNKTLLKDKAPLQIGEIIDAAVMNKKALQAFLAEQIEDAKAKDVLFSVHLKATMMKVSDPVIFGHVVKVFFKEIFDKYGDLLSELGVDPNQGLGDLYTKIQNLPEDKQAEIKADIEAVYARRPALAMVNSDKGITNLHVPSDVIVDASMPAAIRSSGGMWGPDGKLKDMKAIIPDRSYSGVYQETIEFCQKHGAFDPSKMGSVSNVGLMAQKAEEYGSHDKTFEMTGTGKVQVIDDNNNVLIEQPVEEGDIFRMCQVKDAPVQDWIKLAVNRAKATGDPAVFWLDEKRAHDSQLINKVNKYLKDYDTDGLELLIKAPVEATRFSLERIREGKDTISVTGNVLRDYLTDLFPILEVGTSAKMLSIVPLMSGGGLFETGAGGSAPKLVQQFVSEGHLDWDSLGEFLALAVSLEHLGSTFDNPKALVLAETLDKATELVLENGRSPSSKVNEIDNRGSHFYLAMYWAQALADQEKDSELKAIFEPVAKALMENEERIANELLEAQGKAMDIKGYYAPDEELKSQAMRPSATLNGIIDSI val_MD_idx003034 val +l-phenylalanine Oc1cccc(CNc2nc[nH]c3ncnc2-3)c1 MALNDKSIPHETKVVVLLIPFPAQGHLNQFLHLSRLIVAQNIPVHYVGTVTHIRQATLRYNNPTSNIHFHAFQVPPFVSPPPNPEDDFPSHLIPSFEASAHLREPVGKLLQSLSSQAKRVVVINDSLMASVAQDAANISNVENYTFHSFSAFNTSGDFWEEMGKPPVGDFHFPEFPSLEGCIAAQFKGFRTAQYEFRKFNNGDIYNTSRVIEGPYVELLELFNGGKKVWALGPFNPLAVEKKDSIGFRHPCMEWLDKQEPSSVIYISFGTTTALRDEQIQQIATGLEQSKQKFIWVLREADKGDIFAGSEAKRYELPKGFEERVEGMGLVVRDWAPQLEILSHSSTGGFMSHCGWNSCLESITMGVPIATWPMHSDQPRNAVLVTEVLKVGLVVKDWAQRNSLVSASVVENGVRRLMETKEGDEMRQRAVRLKNAIHRSMDEGGVSHMEMGSFIAHISK val_WT_idx008677 val +2-methyl-1,4-naphthoquinone O=C(O)O MEQLTLVLLFVTSLNFASAGVDGDYWTYSGELDQKHWAEKYHDCGGQQQSPIDIQRRKVRYSPRMQQLELTGYEDIRGSFLMKNNGHSVEIQLPSTMKITKGFPHQYTAVQMHLHWGGWDLEASGSEHTMDGIRYMAELHVVHYNSEKYPSFEEAKNKPDGLAVLAFFFEDGHFENTYYSDFISNLANIKYVGQSMSISNLNVLSMLSENLSHFYRYKGSLTTPPCFESVMWTVFDTPITLSHNQIRKLESTLMDHDNKTLWNDYRMAQPLNERVVESTFLPRLSKGGMCRQEEIEAKLKRIESLILSLDKKAVQASRPSSTGGKQPISPLVLYFPQKNVESFAVVNLTHPMELKSFTACMNVQIPPIRDLTVLSYSTSHDNELMISLGSEVGLWIGDEFVNLSFDLPSSDWTNYCLTWASHNGGAELWVNGVVGKERYIRTGYIIPAGGRLILGKDQDGFLGISVNDAFVGHMSDVNIWDYVLTEGEIVEQMSCDNGKVKGNVLSWGVTQLSLYGGVQLQGEQVCHRDNNNNRETEK val_WT_idx012904 val +d-fructose 1-phosphate CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccccc1 MAPLVKNHVEPPHAKILAIGTANPPNVYYQKDYPDFLFRVTKNEHRTDLREKFDRICEKSRTRKRYLYLTEEILNANPSIYTYGAPSLDVRQDMLNPEVPKLGQQAALKAIKEWGQPISKITHLIFCTASCVDMPGADFQLVKLLGLNPSVTRTMIYEAGCYAGATVLRLAKDFAENNEDARVLVVCAEITTVFFHGLTDTHLDILVGQALFADGASAVIVGANPEPEIERPLFEIVACRQTIIPNSEHGVVANIREMGFNYYLSGDVPKFVGGSVVDFLTKTFEKVDGKNKDWNSLFLSVHPGGPAIVDQVEEQLGLKEGKLRATRHVLSEYGNMGAPSVHFILDEMRNKSIGEGKATTGEGLEWGVVIGIGPGLTVETAVLRSESIPC val_WT_idx008248 val +nad+ N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2 MLSLTRILRKKIPVHELAGKISRPPLRPFSVVVASDEKGGIGDGGTIPWEIPEDMQYFRRVTTNLRGKNVKPSPSKRNAVVMGRKNWDSLPPKFRPLSNRLNVVLSRSATKEQLLAGIPDPIKRAEAANDVVAVNGGLEDALRMLVSKEHTSSIETVFCIGGGTIYKQALCAPCVNVLQAIHRTVVRPASNSCSVFFDIPAAGTKTPEGLELVRESITDERVSTGAGGKKYQFEKLVPRNSEEEQYLNLVGRIIDEGCTKCDRTGVGTRSLFGAQMRFSLRNNRLPLLTTKRVFWRGVCEELLWFLRGETNAKLLSDKGIHIWDGNGSRAFLDSRGLTDYDEMDLGPVYGFQWRHFGADYISCKVDSEGKGVDQIANIVKSLIENPDDRRMICTAWNPAALPRMALPPCHMMAQFYVSNGELSCMLYQRSCDMGLGVPFNIASYALLTFLMAKASGLRPGELVHTLGDAHVYSNHVEPCRKQLKRVPRPFPFIVFKQDKEFLEDFQESDIEVIDYSPYPVISMEMAV val_MD_idx004662 val +l-homocysteine N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MNANDNVVIVGTGLAGVEVAFGLRASGWEGNIRLVGDATVIPHHLPPLSKAYLAGKATAESLYLRTPDAYAAQNIQLLGGTQVTAINRDRQQVILSDGRALDYDRLVLATGGRPRPLPVASGAVGKANNFRYLRTLEDAECIRRQLIADNRLVVIGGGYIGLEVAATAIKANMHVTLLDTAARVLERVTAPPVSAFYEHLHREAGVDIRTGTQVCGFEMSTDQQKVTAVLCEDGTRLPADLVIAGIGLIPNCELASAAGLQVDNGIVINEHMQTSDPLIMAVGDCARFHSQLYDRWVRIESVPNALEQARKIAAILCGKVPRDEAAPWFWSDQYEIGLKMVGLSEGYDRIIVRGSLAQPDFSVFYLQGDRVLAVDTVNRPVEFNQSKQIITDRLPVEPNLLGDESVPLKEIIAAAKAELSSA val_WT_idx007073 val +dansyl-ala-arg CCCCCC=O MTVNEQLVQDIIKNVVASMQLTQTNKTELGVFDDMNQAIEAAKEAQLVVKKMSMDQREKIISAIRKKTIEHAETLARMAVEETGMGNVGHKILKHQLVAEKTPGTEDITTTAWSGDRGLTLVEMGPFGVIGAITPCTNPSETIICNTIGMLAGGNTVVFNPHPAAIKTSNFAVQLINEASLSAGGPVNIACSVRKPTLDSSKIMMSHQDIPLIAATGGPGVVTAVLQSGKRGIGAGAGNPPVLVDETADIRKAAEDIINGCTFDNNLPCIAEKEVVAIDAIANELMNYMVKEQGCYAITKEQQEKLTNLVITPKGLNRNCVGKDARTLLGMIGIDVPSNIRCIIFEGEKEHPLISEELMMPILGIVRAKSFDDAVEKAVWLEHGNRHSAHIHSKNVDRITTYAKAIDTAILVKNAPSYAAIGFGGEGFCTFTIASRTGEGLTSASTFTKRRRCVMSDSLCIR val_WT_idx007155 val +(r)-s-lactoylglutathione N=C(N)NOCC[C@H](N)C(=O)O MTESPTTHHGAAPPDSVATPVRPWSEFRLTPAEAAAAAALAARCAQRYDETDGPEFLLDAPVIAHELPRRLRTFMARARLDAWPHALVVRGNPVDDAALGSTPVHWRTARTPGSRPLSFLLMLYAGLLGDVFGWATQQDGRVVTDVLPIKGGEHTLVSSSSRQELGWHTEDAFSPYRADYVGLLSLRNPDGVATTLAGVPLDDLDERTLDVLFQERFLIRPDDSHLQVNNSTAQQGRVEFEGIAQAADRPEPVAILTGHRAAPHLRVDGDFSAPAEGDEEAAAALGTLRKLIDASLYELVLDQGDVAFIDNRRAVHGRRAFQPRYDGRDRWLKRINITRDLHRSRKAWAGDSRVLGQR val_WT_idx006671 val +cmp Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O MATPPKRSCPSFSASSEGTRIKKISIEGNIAAGKSTFVNILKQLCEDWEVVPEPVARWCNVQSTQDEFEELTMSQKNGGNVLQMMYEKPERWSFTFQTYVCLSMIRAQLASLNGKLKDAEKPVLFFERSVYSSRYIFASNLYESECMNETEWTIYQDWHDWMNNQFGQSLELDGIIYLQATPETCLHRIYLRGRNEEQGIPLEYLEKLHYKHESWLLHRTLKTNFDYLQEVPILTLDVNEDFKDKYESLVEKVKEFLSTL val_MD_idx006212 val +pyruvate O=[N+]([O-])CC(O)c1ccccc1 MAFAHFVLIHTICHGAWIWHKLKPLLEALGHKVTALDLAASGVDPRQIEEIGSFDEYSEPLLTFLEALPPGEKVILVGESCGGLNIAIAADKYCEKIAAAVFHNSVLPDTEHCPSYVVDKLMEVFPDWKDTTFFTYTKDGKEITGLKLGFTLLRENLYTLCGPEEYELAKMLTRKGSLFQNILAKRPFFTKEGYGSIKKIYVWTDQDEIFLPEFQLWQIENYKPDKVYKVEGGDHKLQLTKTKEIAEILQEVADTYN val_MD_idx008052 val +l-xylulose C[C@@H](O)CC(=O)O MGRLDGKVIILTAAAQGIGQAAALAFAREGAKVIATDINESKLQELEKYPGIQTRVLDVTKKKQIDQFANEVERLDVLFNVAGFVHHGTVLDCEEKDWDFSMNLNVRSMYLMIKAFLPKMLAQKSGNIINMSSVASSVKGVVNRCVYSTTKAAVIGLTKSVAADFIQQGIRCNCVCPGTVDTPSLQERIQARGNPEEARNDFLKRQKTGRFATAEEIAMLCVYLASDESAYVTGNPVIIDGGWSL val_WT_idx000662 val +catechol O=[N+]([O-])c1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1[N+](=O)[O-] ANTSYVDYNVEANPDLYPLCVETIPLSFPDCQNGPLRSHLICDESATPYDRAASLISLFTLDELIANTGNTGLGVSRLGLPAYQVWSEALHGLDRANFSDSGSYNWATSFPQPILTTAALNRTLIHQIASIISTQGRAFNNAGRYGLDVYAPNINTFRHPVWGRGQETPGEDVSLAAVYAYEYITGIQGPDPDSNLKLAATAKHYAGYDIENWHNHSRLGNDMNITQQDLSEYYTPQFHVAARDAKVHSVMCAYNAVNGVPACADSYFLQTLLRDTFGFVDHGYVSSDCDAAYNIYNPHGYASSQAAAAAEAILAGTDIDCGTTYQWHLNESITAGDLSRDDIEKGVIRLYTTLVQAGYFDSNTTKANNPYRDLTWSDVVETDAWNISYQAATQGIVLLKNSNNVLPLTEKAYPPSNTTVALIGPWANATTQLLGNYYGNAPYMISPRAAFEEAGYNVNFAEGTGISSTSTSGFAAALSAAQSADVIIYAGGIDNTLEAEALDRESIAWPGNQLDLIQKLASSAGNKPLIVLQMGGGQVDSSSLKNNTNVSALLWGGYPGQSGGFALRDIITGRKNPAGRLVTTQYPASYAEEFPATDMNLRPEGDNPGQTYKWYTGEAVYEFGHGLFYTTFAESSSNTTTREIKLNIQDILSQTHEDLASITQLPVLNFTANIQNTGKVESDYTAMVFANTSDAGPAPYPVKWLVGWDRLGDVKVGETRELRVPIEVGSFARVNEDGDWVLFPGTFELGLNLERKVRVKVVLSGEEEVVLKWPGKE val_WT_idx011271 val +reduced glutathione N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MDPKHQRAALNDGHSIPVLGLGTYAPDAVPKSEAGEATKIAIDVGYRHIDSSHAYQNEEEVGLAIRSKIADGTVKREDVFYTSKLWCTFFRPELVRTGLEQSLKKLQLDYVDLYLMHFPVAMKPGKELYPKDEQGKIILDIVDICATWEAMEKCRDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSIDVVLVAYGALGSSRDPKWVDQSYPVLLEDPVICALAKKHKRSPALIALRYQLQRGVVVLAKSFIEKEIKENIQVFEFQLSSEDMKALDGLNKNLRYYPADIFIGYPNYPFSDEY val_WT_idx005298 val +pyruvate Nc1ccccc1C(=O)[O-] MNINEILKKLINKSDLEINEAEELAKAIIRGEVPEELVSAILVALRDKGESKNEIVGFARAMRELAIKIDVPNAIDTAGTGGGGLGTVNVSTASAILLSLVNPVAKHGNRAVSGKSGSADVLEALGYNIIVPPERAKELVNKTNFVFLSAQYYHPAMKNVANVRKTLGIRTIFNILGPLTNPANAKYQLMGVSSKDHLDLLSKSAYELDFNKIILVYGEPGIDEVSPIGNTFMKIVSKRGIEEVKLNVTDFGISPIPIEKLIVNSAEDSAIKIVRAFLGKDEHVAEFIKINTAVALFALDRVGDFREGYEYADHLIEKSLDKLNEIISMNGDVTKLKTIVVKSSG val_MD_idx005482 val +pyridine-3-aldehyde Oc1ccccc1 MSLIATVGPTGGVKNRLNIVDFVKNEKFFTLYVRSLELLQAKEQHDYSSFFQLAGIHGLPFTEWAKERPSMNLYKAGYCTHGQVLFPTWHRTYLSVLEQILQGAAIEVAKKFTSNQTDWVQAAQDLRQPYWDWGFELMPPDEVIKNEEVNITNYDGKKISVKNPILRYHFHPIDPSFKPYGDFATWRTTVRNPDRNRREDIPGLIKKMRLEEGQIREKTYNMLKFNDAWERFSNHGISDDQHANSLESVHDDIHVMVGYGKIEGHMDHPFFAAFDPIFWLHHTNVDRLLSLWKAINPDVWVTSGRNRDGTMGIAPNAQINSETPLEPFYQSGDKVWTSASLADTARLGYSYPDFDKLVGGTKELIRDAIDDLIDERYGSKPSSGARNTAFDLLADFKGITKEHKEDLKMYDWTIHVAFKKFELKESFSLLFYFASDGGDYDQENCFVGSINAFRGTAPETCANCQDNENLIQEGFIHLNHYLARDLESFEPQDVHKFLKEKGLSYKLYSRGDKPLTSLSVKIEGRPLHLPPGEHRPKYDHTQARVVFDDVAVHVIN val_WT_idx001444 val +s-adenosyl-l-methionine CC[N+](=O)[O-] MVDFKLSPSQLEARRHAQAFANTVLTKASAEYSTQKDQLSRFQATRPFYREAVRHGLIKAQVPIPLGGTMESLVHESIILEELFAVEPATSITIVATALGLMPVILCDSPSLQEKFLKPFISGEGEPLASLMHSEPNGTANWLQKGGPGLQTTARKVGNEWVISGEKLWPSNSGGWDYKGADLACVVCRVSDDPSKPQDPNVDPATQIAVLLVTRETIANNKKDAYQILGEPELAGHITTSGPHTRFTEFHVPHENLLCTPGLKAQGLVETAFAMAAALVGAMAIGTARAAFEEALVFAKSDTRGGSKHIIEHQSVADKLIDCKIRLETSRLLVWKAVTTLEDEALEWKVKLEMAMQTKIYTTDVAVECVIDAMKAVGMKSYAKDMSFPRLLNEVMCYPLFDGGNIGLRRRQMQRVMALEDYEPWAATYGSSKVDKSRL val_MD_idx004805 val +nad+ CCC(=O)C(C)=O MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT val_WT_idx000170 val +carbamoyl phosphate C[N+](C)(C)CC(=O)[O-] MAPIAGKKAKRGILERLNAGEVVIGDGGFVFALEKRGYVKAGPWTPEAAVEHPEAVRQLHREFLRAGSNVMQGFTFYASEDKLENRGNYVAEKISGQKVNEAACDIARQVADEGDALVAGGVSQTPSYLSCKSETEVKKIFHQQLEVFMKKNVDFLIAEYFEHVEEAVWAVEALKTSGKPIAATMCIGPEGDLHGVSPGECAVRLVKAGAAIVGVNCHFDPSTSLQTIKLMKEGLEAARLKAYLMSHALAYHTPDCGKQGFIDLPEFPFGLEPRVATRWDIQKYAREAYNLGVRYIGGCCGFEPYHIRAIAEELAPERGFLPPASEKHGSWGSGLDMHTKPWIRARARKEYWQNLRIASGRPYNPSMSKPDAWGVTKGAAELMQQKEATTEQQLRALFEKQKFKSAQ val_MD_idx004918 val +isovanillic acid O=C(CO)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MSIVQAKFEAKETSFHVEGYEKIEYDLVYVDGIFEIQNSALADVYQGFGRCLAIVDANVSRLYGNQIQAYFQYYGIELRLFPITITEPDKTIQTFERVIDVFADFKLVRKEPVLVVGGGLITDVVGFACSTYRRSSNYIRIPTTLIGLIDASVAIKVAVNHRKLKNRLGAYHASRKVFLDFSLLRTLPTDQVRNGMAELVKIAVVAHQEVFELLEKYGEELLRTHFGNIDATPEIKEIAHRLTYKAIHKMLELEVPNLHELDLDRVIAYGHTWSPTLELAPRLPMFHGHAVNVDMAFSATIAARRGYITIAERDRILGLMSRVGLSLDHPMLDIDILWRGTESITLTRDGLLRAAMPKPIGDCVFVNDLTREELAAALADHKELCTSYPRGGEGVDVYPVYQKELIGSVK val_WT_idx013123 val +methimazole OO MPEQHPPITETTTGAASNGCPVVGHMKYPVEGGGNQDWWPNRLNLKVLHQNPAVADPMGAAFDYAAEVATIDVDALTRDIEEVMTTSQPWWPADYGHYGPLFIRMAWHAVGTYRIHDGRGGAGGGMQRFAPLNSWPDNASLDKARRLLWPVKKKYGKKLSWADLIVFAGNCALESMGFKTFGFGFGRVDQWEPDEVYWGKEATWLGDERYSGKRDLENPLAAVQMGLIYVNPEGPNGNPDPMAAAVDIRETFRRMAMNDVETAALIVGGHTFGKTHGAGPADLVGPEPEAAPLEQMGLGWKSSYGTGTGKDAITSGIEVVWTNTPTKWDNSFLEILYGYEWELTKSPAGAWQYTAKDGAGAGTIPDPFGGPGRSPTMLATDLSLRVDPIYERITRRWLEHPEELADEFAKAWYKLIHRDMGPVARYLGPLVPKQTLLWQDPVPAVSHDLVGEAEIASLKSQIRASGLTVSQLVSTAWAAASSFRGSDKRGGANGGRIRLQPQVGWEVNDPDGDLRKVIRTLEEIQESFNSAAPGNIKVSFADLVVLGGCAAIEKAAKAAGHNITVPFTPGRTDASQEQTDVESFAVLEPKADGFRNYLGKGNPLPAEYMLLDKANLLTLSAPEMTVLVGGLRVLGANYKRLPLGVFTEASESLTNDFFVNLLDMGITWEPSPADDGTYQGKDGSGKVKWTGSRVDLVFGSNSELRALVEVYGADDAQPKFVQDFVAAWDKVMNLDRFDVR val_MD_idx003517 val +atp C[C@]12CC[C@H]3[C@@H](CCC4=C[C@H](O)CC[C@@]43C)[C@@H]1CC[C@@H]2O MSSKQQFVALSDGHFIPALGFGTYKPNEVPKSKSVEATKLAIGVGYRHIDTAYVYHVEEEIGQAIQSKIKAGDVKREDMFITTKLWCTCFRPELVRPSLEKSLKNLQLDYVDLYIMHFPVPMKSGNNDFPADGQGKLLLDTVDFCATWEALETCKDAGLVKSIGVSNFNHRQLERILNKPGLKYKPVCNQVECHIYNNQSKLLDYCKSKDIVLVAFGALGTQRYKECVDQNSPVLLNDPVLCDVAKKNKRSPALIALRYLVQRGVVPLAQSFKENEMKENLQVFEFQLSSEDMKTLEGLNKNFRYLPVKCFADHPEYPYSEEY val_WT_idx005849 val +pyruvate O=CC(O)COP(=O)(O)O MQFALALDTNSGPHQIRSCEGDGIDRLEKLSIGGRKQEKALRNRCFGGRVAATTQCILTSDACPETLHSQTQSSRKNYADANRVSAIILGGGTGSQLFPLTSTRATPAVPVGGCYRLIDIPMSNCFNSGINKIFVMSQFNSTSLNRHIHRTYLEGGINFADGFVQVLAATQMPEEPAGWFQGTADSIRKFIWVLEDYYSHKSIDNIVILSGDQLYRMNYMELVQKHVEDDADITISCAPVDESRASKNGLVKIDHTGRVLQFFEKPKGADLNSMRVETNFLSYAIDDAQKYPYLASMGIYVFKKDALLDLLKSKYTQLHDFGSEILPRAVLDHSVQACIFTGYWEDVGTIKSFFDANLALTEQPSKFDFYDPKTPFFTAPRCLPPTQLDKCKMKYAFISDGCLLRECNIEHSVIGVCSRVSSGCELKDSVMMGADTYETEEEASKLLLAGKVPVGIGRNTKIRNCIIDMNARIGKNVVITNSKGIQEADHPEEGYYIRSGIVVILKNATINDGSVI val_MD_idx001590 val +isocitrate COc1cc(C=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)O)ccc1O MESLKEMRKAQKSEGPAAILAIGTATPDNVYIQADYPDYYFKITKSEHMTELKDKFKTLCEKSMIRKRHMCFSQEFLKANPEVCKHMGKSLNARQDIAVVETPRIGKEAAVKAIKEWGHPKSSITHLIFCTSAGVDMPGADYQLTRMLGLNPSVKRMMIYQQGCYAGGTVLRLAKDLAENNKGSRVLVVCSELTAPTFRGPSPDAVDSLVGQALFADGAAALVVGADPDTSVERALYYIVSASQMLLPDSDGAIEGHIREEGLTVHLKKDVPALFSANIDTPLVEAFRPLGISDWNSIFWIAHPGGPAILDQIEVKLGLKEDKLRASKHVMSEYGNMSSSCVLFVLDEMRNKSLQDGKSTTGEGLDWGVLFGFGPGLTVETVVLRSVPVEA val_WT_idx002158 val +2-phospho-d-glycerate Nc1ccc(C(=O)O)cc1 MDIEAYFERIGYKNSRNKLDLETLTDILEHQIRAVPFENLNMHCGQAMELGLEAIFDHIVRRNRGGWCLQVNQLLYWALTTIGFQTTMLGGYFYIPPVNKYSTGMVHLLLQVTIDGRNYIVDAGSGSSSQMWQPLELISGKDQPQVPCIFCLTEERGIWYLDQIRREQYITNKEFLNSHLLPKKKHQKIYLFTLEPRTIEDFESMNTYLQTSPTSSFITTSFCSLQTPEGVYCLVGFILTYRKFNYKDNTDLVEFKTLTEEEVEEVLRNIFKISLGRNLVPKPGDGSLTI val_WT_idx008391 val +l-galactonate CSCCC(=O)C(=O)O MTSLCANYSFGNYISLHSKNNSVPPIKRNFQSSYDIRCSNIQRGKLSDPNYVTIFDTTLRDGEQAPGASMTAKQKMKIACQLAKLGVDVIEVGFPAASHAEFDLVKLVAQKIGNNIDEEGYVPMICGLARSTKEDIDRAWESLKYAKTPMIHMFIATSDMHMKYKLNMSREEVVERARSMVAYATSLGFEHVRFSLEDATRSDKEFVYHIIEEVIKAGATCICVADTVGCNLPNEFAQLIVDIKANTLGIQNVVLAVHCHNDLGLATANTLAGICAGVRQVDVTINGIGERAGNASLEEIVMTIKYRGGEVLGGVYTGINTKYIFTTSNMVEEYSGLKLQPNKAIVGANAFSHESGIHQDGMLKNRGTYEFISAEDVGFIRATKHGIKLGKLSGRHALKNKMLELGYSFEEKQLGDLFWRFKSLAEGKKNITDDDLRALILDETI val_WT_idx008583 val +sucrose CC(C)[C@@H]1CC[C@@H](C)C[C@H]1O MADTFTQRYALITGANKGIGFEICRQLASKGMKVILASRNEKRGIEARERLLKESRSISDDDVVFHQLDVVDPASAVAVAHFIETKFGRLDILVNNAGFTGVAIEGDISVYQECIEANIIAAQSGQLQPNEWAKGVFSSEDTSLNEEKVEEVLHEFMKDFIGGKLQQNHWPPNLAAYKVSKAAVNAYTRIIARKYPSFCINSVCPGFVRTDICYNLGVLSEAEGAEAPVKLALLPNGGPSGSFFSREEALSLY val_WT_idx005141 val +nad+ O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)CO MPHSHPALTPEQKKELSDIAHRIVAPGKGILAADESTGSIAKRLQSIGTENTEENRRFYRQLLLTADDRVNPCIGGVILFHETLYQKADDGRPFPQVIKSKGGVVGIKVDKGVVPLAGTNGETTTQGLDGLSERCAQYKKDGADFAKWRCVLKIGEHTPSALAIMENANVLARYASICQQNGIVPIVEPEILPDGDHDLKRCQYVTEKVLAAVYKALSDHHIYLEGTLLKPNMVTPGHACTQKYSHEEIAMATVTALRRTVPPAVTGVTFLSGGQSEEEASINLNAINKCPLLKPWALTFSYGRALQASALKAWGGKKENLKAAQEEYVKRALANSLACQGKYTPSGQAGAAASESLFISNHAY val_WT_idx004030 val +nadph C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MDSDDEMVEEAVEGHLDDDGLPHGFCTVTYSSTDRFEGNFVHGEKNGRGKFFFFDGSTLEGYYVDDALQGQGVYTYEDGGVLQGTYVDGELNGPAQEYDTDGRLIFKGQYKDNIRHGVCWIYYPDGGSLVGEVNEDGEMTGEKIAYVYPDERTALYGKFIDGEMIEGKLATLMSTEEGRPHFELMPGNSVYHFDKSTSSCISTNALLPDPYESERVYVAESLISSAGEGLFSKVAVGPNTVMSFYNGVRITHQEVDSRDWALNGNTLSLDEETVIDVPEPYNHVSKYCASLGAKANHSFTPNCIYDMFVHPRFGPIKCIRTLRAVEADEELTVAYGYDHSPPGKSGPEAPEWYQVELKAFQATQQK val_MD_idx000929 val +d-glucose 6-phosphate CC(C)C(=O)c1c(O)cc(O)cc1O MLPPSDSKDPRPWQILSQALGFPNYDQELWWQNTAETLNRVLEQCDYSVHLQYKYLAFYHKYILPSLGPFRRPGVEPEYISGLSHGGHPLEISVKIDKSKTICRLGLQAIGPLAGTARDPLNSFGDRELLKNLATLLPHVDLRLFDHFNAQVGLDRAQCAVATTKLIKESHNIVCTSLDLKDGEVIPKVYFSTIPKGLVTETPLFDLTFAAIEQMEVYHKDAPLRTALSSLKDFLRPRVPTDASITPPLTGLIGVDCIDPMLSRLKVYLATFRMDLSLIRDYWTLGGLLTDAGTMKGLEMVETLAKTLKLGDEACETLDAERLPFGINYAMKPGTAELAPPQIYFPLLGINDGFIADALVEFFQYMGWEDQANRYKDELKAKFPNVDISQTKNVHRWLGVAYSETKGPSMNIYYDVVAGNVARV val_WT_idx009071 val +3-hydroxy-5,9,17-trioxo-4,5:9,10-disecoandrosta-1(10),2-dien-4-oate COc1cc2c(cc1O)[C@@H]1Cc3ccc(OC)c(O)c3CN1CC2 MEKGKLEVGEEMELQGQADICKLMLAFIDSMALKCAVELGIPDIIHSQGQPITLSEIINGIPNLSPSFDINYLFRIMRLLVRNRVFSAYEPDLKDGSSGTKTLYGLTPSSKWLVKDSKISLAPLVLAENHPWLLDPWHYLGKCVQEGGFAFAKAHGSEIWKFGSENPEFNKLFSVGMACSSTLVVDAILDDYHEGFGDLESIVDVGGAIGTLINEIVKKYPHIRGTNFDLPHVVAEALENPGVAHVGGDMFVEIPSADAVILKWVLHDWNDEDCVKILKNCNKAISNKGKLIIIECVLKPDGEGLFDGLGLAFDLLMIAHSSGGRERTEAEWKKLLKAGGFSRYKITPIKGIPSIIEAYPDI val_WT_idx008035 val +isophthalaldehyde Cc1ncc(COP(=O)([O-])[O-])c(=N)[nH]1 MNNQLSPELYRVIDANINRLKEGIRVVEDIMRYKDNNKELSHKLKNLRHMATIQESIELLKNRDSINDVLRQTIKSEMNRSSLNDIIIANFKRAQESARVLEEIYKLHSSQYSENFKHIRYELYTLEKDILLSN val_WT_idx010012 val +4-methylumbelliferyl-beta-d-glucoside CC1CNc2[nH]c(=N)nc(O)c2N1 MQGPHAQMTDAAYEIRRSEIAALSTDLAPEDPIPVVEYTEWEHEVWRTVCVDLTARHRTDAAAEYLESAEQLAVPLDHVPQLRDVSGRLGSISGFTFQSAPALVPLREFCGGLANSVFHSTQYLRHPRSPFYTEDPDLLHDLVGHGNVLASDRFARLYRLAGNAAARVHSTEALQFIGKVFWFTLECGVVRERGERKAYGATLVSSYGELDHFRSADFRPLDIKSLADVEYDISTYQPILFEADSMDEVEDTVGSFWDTCDDDSIAALLGGTSRSVTPH val_WT_idx006961 val +trans,trans-farnesyl diphosphate OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O MMISEIRQELTDHIIPFWNKLRDDENGGFYGYLSYGLGLDKKADKGVILHSRILWFYSNAYMTLGGDELLDNAKHAYEFIKNNCIDYEYGGVYWMMDFEGKPADTMKHTYNIAFAIYALSSYYRASGDKEALALAYRPFEDIEKNTLYEYGYREAFDRQWRLVDNEALSENGLKADKTMNAILHLIEAYTELYKADGNEKVADRLKFQLGQMRDIVYTPDTNALKVFFDTAFNLVGDIHSYGHDIEATWLMDRACDVLGDEDLKKQFAETDLKISHNIQDIALEDGALNNERDKNEIDKTRVWWVQAEAVVGFINAYQHSGDEKFLESAKSVWENIKEYIIDKREGGEWYSEVTFDHTPHDYKETVGPWKCPYHNGRMCMEVITRGVDI val_MD_idx008628 val +nadh N=C(N)NCCC[C@H](N)C(=O)O MSVFDSKFKGIHVYSEIGELETVLVHEPGKEIDYITPARLDELLFSAILESHDARKEHKEFVAELKKRGINVVELVDLIVETYDLASKEAKEKLLEEFLDDSAPVLSDEHRAAVKKFLQSQKSTRSLVEYMIAGITKHDLKIESDLELIVDPMPNLYFTRDPFASVGNGVTIHYMRYKVRQRETLFSRFVFSNHPKLVNTPWYYDPAEGLSIEGGDVFIYNNDTLVVGVSERTDLQTITLLAKNIKANKECEFKRIVAINVPKWTNLMHLDTWLTMLDKDKFLYSPIANDVFKFWDYDLVNGGDAPQPVDNGLPLEDLLKSIIGKKPTLIPIAGAGASQIDIERETHFDGTNYLAVAPGIVIGYARNEKTNAALEAAGITVLPFRGNQLSLGMGNARCMSMPLSRKDVK val_WT_idx003827 val +propionyl-coa O=C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO MKNYEKRYEILRGMLEEEGINVDEVEKKLKNFRIETPSWGYGDSGTRFAVFKQKGSARNIKEKLQDAAIVHKLTGICPTVALHIPWDMYDDWDELLKYAESLGVKPGAINPNLFQDDDYKLGSLTHPDKRVREKAIKHILDCIEIAKKLGSRDISLWLADGTNHPGQDDFRFRKHRLEESLKEVYSHLEPDMRLLIEYKFFEPAFYHTDIPDWGTAIILSKKLGDKAYVLVDLGHHPLGTNIEQIVAILLDEGKLGGFHFNNKKYADDDLTTGSINPYELFLIFNELVSAEQDGLKMDIAYMIDESHNLKNKIEEMIQSVENIFRTYAKALIVNRKALRRYQEEQDIVMAENTLVKAFETDVMPLIYKVREEIGVPLDPLKAFRESGYMEKVIKERG val_WT_idx013583 val +neurotensin CCCCCCCCCC=O MSSSGTPDLPVLLTDLKIQYTKIFINNEWHDSVSGKKFPVFNPATEEELCQVEEGDKEDVDKAVKAARQAFQIGSPWRTMDASERGRLLYKLADLIERDRLLLATMESMNGGKLYSNAYLNDLAGCIKTLRYCAGWADKIQGRTIPIDGNFFTYTRHEPIGVCGQIIPWNFPLVMLIWKIGPALSCGNTVVVKPAEQTPLTALHVASLIKEAGFPPGVVNIVPGYGPTAGAAISSHMDIDKVAFTGSTEVGKLIKEAAGKSNLKRVTLELGGKSPCIVLADADLDNAVEFAHHGVFYHQGQCCIAASRIFVEESIYDEFVRRSVERAKKYILGNPLTPGVTQGPQIDKEQYDKILDLIESGKKEGAKLECGGGPWGNKGYFVQPTVFSNVTDEMRIAKEEIFGPVQQIMKFKSLDDVIKRANNTFYGLSAGVFTKDIDKAITISSALQAGTVWVNCYGVVSAQCPFGGFKMSGNGRELGEYGFHEYTEVKTVTVKISQKNS val_WT_idx007172 val +dimethylglyoxal CC(=O)Oc1c(-c2c(C)cc3c(C(C)C)c(O)c(O)c(C#N)c3c2OC(C)=O)c(C)cc2c(C(C)C)c(O)c(O)c(C#N)c12 MTPKPKIVLVGSGMIGGVMATLIVQKNLGDVVMFDVVKNMPQGKALDTSHSNVMAYSNCKVTGSNSYDDLKGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNLCPNAFIIVVTNPVDVMVQLLFEHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNALIVGAHGNKMVLLKRYITVGGIPLQEFINNKKITDEEVEGIFDRTVNTALEIVNLLASPYVAPAAAIIEMAESYLKDIKKVLVCSTLLEGQYGHSNIFGGTPLVIGGTGVEQVIELQLNAEEKTKFDEAVAETKRMKALI val_WT_idx000581 val +laminarin CC1(C)[C@@H](O[C@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O[C@@H]2O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]2O)CC[C@]2(C)[C@H]3C(=O)C=C4[C@@H]5C[C@@](C)(C(=O)O)CC[C@]5(C)CC[C@@]4(C)[C@]3(C)CC[C@@H]12 MLKPQQTTTRDLISLDGLWKFALASDDNNTQPWTSQLKTSLECPVPASYNDIFADSKIHDHVGWVYYQRDVIVPKGWSEERYLVRCEAATHHGRIYVNGNLVADHVGGYTPFEADITDLVAAGEQFRLTIAVDNELTYQTIPPGKVEILEATGKKVQTYQHDFYNYAGLARSVWLYSVPQQHIQDITVRTDVQGTTGLIDYNVVASTTQGTIQVAVIDEDGTTVATSSGSNGTIHIPSVHLWQPGAAYLYQLHASIIDSSKKTIDTYKLATGIRTVKVQGTQFLINDKPFYFTGFGKHEDTNIRGKGHDDAYMVHDFQLLHWMGANSFRTSHYPYAEEVMEYADRQGIVVIDETPAVGLAFSIGHGAQTSNPPATFSPDRINNKTREAHAQAIRELIHRDKNHPSVVMWSIANEPASNEDGAREYFAPLPKLARQLDPTRPVTFANVGLATYKADRIADLFDVLCLNRYFGWYTQTAELDEAEAALEEELRGWTEKYDKPIVMTEYGADTVAGLHSVMVTPWSEEFQVEMLDMYHRVFDRFEAMAGEQVWNFADFQTAVGVSEVDGNKKGVFTRDRKPKAAAHLLRKRWTNLHNGTAEGGKTFQ val_MD_idx007024 val +l-tryptophan OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWGCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLPLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ val_MD_idx003348 val +methanol OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O MTSFNREPLPDAVRTNGATPNPWWSNAVVYQIYPRSFQDTNGDGLGDLKGITSRLDYLADLGVDVLWLSPVYRSPQDDNGYDISDYRDIDPLFGTLDDMDELLAEAHKRGLKIVMDLVVNHTSDEHAWFEASKDKDDPHADWYWWRPARPGHEPGTPGAEPNQWGSYFGGSAWEYSPERGEYYLHQFSKKQPDLNWENPAVRRAVYDMMNWWLDRGIDGFRMDVITLISKRTDPNGRLPGETGSELQDLPVGEEGYSSPNPFCADGPRQDEFLAEMRREVFDGRDGFLTVGEAPGITAERNEHITDPANGELDMLFLFEHMGVDQTPESKWDDKPWTPADLETKLAEQQDAIARRGWASLFLDNHDQPRVVSRWGDDTSKTGRIRSAKALALLLHMHRGTPYVYQGEELGMTNAHFTSLDQYRDLESINAYHQRVEETGIRTSETMMRSLARYGRDNARTPMQWDDSTYAGFTMPDAPVEPWIAVNPNHTEINAADETDDPDSVYSFHKRLIALRHTDPVVAAGDYRRVETGNDRIIAFTRTLDERTILTVINLSPTQAAPAGELETMPDGTILIANTDDPVGNLKTTGTLGPWEAFAMETDPE val_WT_idx010975 val +nadph O=C(O)c1cc(O)nc(=O)n1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O MKPYQRQFIEFALNKQVLKFGEFTLQSGRKSPYFFNAGLFNTGRDLALLGRFYAEALVDSGIEFDLLFGPAYKGIPIATTTAVALAEHHDKDLPYCFNRKEAKDHGEGGSLVGSALQGRVMLVDDVITAGTAIRESMEIIQAHGATLAGVLISLDRQERGRGEISAIQEVERDYGCKVISIITLKDLIAYLEEKPDMAEHLAAVRAYREEFGV val_MD_idx001137 val +nadh NCc1ccccc1 MSNKCDVVVVGGGISGMAAAKLLHDSGLNVVVLEARDRVGGRTYTLRNQKVKYVDLGGSYVGPTQNRILRLAKELGLETYKVNEVERLIHHVKGKSYPFRGPFPPVWNPITYLDHNNFWRTMDDMGREIPSDAPWKAPLAEEWDNMTMKELLDKLCWTESAKQLATLFVNLCVTAETHEVSALWFLWYVKQCGGTTRIISTTNGGQERKFVGGSGQVSERIMDLLGDRVKLERPVIYIDQTRENVLVETLNHEMYEAKYVISAIPPTLGMKIHFNPPLPMMRNQMITRVPLGSVIKCIVYYKEPFWRKKDYCGTMIIDGEEAPVAYTLDDTKPEGNYAAIMGFILAHKARKLARLTKEERLKKLCELYAKVLGSLEALEPVHYEEKNWCEEQYSGGCYTTYFPPGILTQYGRVLRQPVDRIYFAGTETATHWSGLMEGAVEAGERAAREILHAMGKIPEDEIWQSEPESVDVPAQPITTTFLERHLPSVPGLLRLIGLTTIFSATALGFLAHKRGLLVRV val_MD_idx004628 val +p-nitrophenyl butyrate Oc1ccccc1O MSVKNLGYMGFSVKDVPAWRSFMTHKLGLHEAIGDDTHALYRLDSRAWRIAVDKGDADDLAYAGYEVTDARDLAQMEEKLKQAGVAVTNDAALAKRRGVLGLISFSDPFGLPLEIYYGPSEVFDQPFASPTGVSGFLTGEQGLGHFVRCVPDPQKALAFYTDVLGFQLSDVIDIKAGPNFVVPAYFLHCNGRHHTIALAAFPLPRRIHHFMIEANSLDDVGLAYDRIAADDMITSTLGRHSNDHMVSFYAVTPSGFDVEFGWGARTVDASWTVVRHDAISVWGHKPVRHGALVPGQVVPTGETA val_WT_idx006574 val +(9z,11e)-(13s)-13-hydroperoxyoctadeca-9,11-dienoate O=[N+]([O-])c1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1 MRNALFLIFISLCSVCKSSAQGYSNPVIPGFHPDPSVCKAGDDYYLVNSSFQYFPGVPLFHSKDLVHWEQIGNCLTRPSQLDLTNANSGSGIFAPTIRYNDGVFYMITTNVSGKGNFLVHTTDPRSEWSEPVWLEQGGIDPSLYFEDGKCFMVSNPDGYINLCEIDPMTGKQLSSSKRIWNGTGGRYAEGPHIYKKDGWYYLLISEGGTELGHKVTIARSRYIDGPYQGNPANPILTHANESGQSSPIQGTGHADLVEGTDGSWWMVCLAYRIMPGTHHTLGRETYLAPVRWDKDAWPVVNSNGTISLKMDVPTLPQQEMKGRPERIDFKEGKLSPEWIHLQNPEAKNYIFTKDGKLRLIATPVTLSDWKSPTFVALRQEHFDMEASAPVVLQKAGVNDEAGISVFMEFHSHYDLFVRQDKDRKRSVGLRYKLGEITHYAKEVSLPTDGEVELVVKSDINYYYFGYKVNGIYHDLGKMNTRYLSTETAGGFTGVVLGLYITSASKDSKAYADFEYFKYKGKPGENK val_WT_idx003314 val +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTNRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY val_MD_idx002685 val +nadph O=C(O)CC(=O)C(=O)O MGLSTVYSPAGPRLVPAPLGRCRSAQPRRPRRAPLATVRCSVDATKQAQDGVATAVATEAPASRKECFGVFCTTYDLKAEDKTKSWRKLVNVAVSGAAGMISNHLLFKLASGEVFGQDQPIALKLLGSERSFQALEGVAMELEDSLYPLLREVSIGIDPYVVFQDVDWALLIGAKPRGPGMERAALLDINGQIFADQGKALNAVASRNDEVLVVGNPCNTNALICLKNAPNIPAKNFHALTRLDENRAKCQLALKAGVFYDKVSNVTIWGNHSTTQVPDFLNAKIDGRPVKEVIKDTKWLEEEFTLTVQKRGGVLIQKWGRSSAASTAVSIVDAIRSLVTPTPEGDWFSTGVYTTGNPYGIAEDIVFSMPCRSKGDGDYELASDVLMDDFLWERIKKSEAELLAEKKCVAHLTGEGNAFCDLPEDTMLPGEV val_WT_idx000915 val +mn2+ N=C(O)OP(=O)(O)O MLFHLRTLLNNAALRNGHNFVVRNFRCGQPLQDKVQLKGRDLLTLKNFTGEEIKYMLWLSADLKFRIKQKGEYLPLLQGKSLGMIFEKRSTRTRLSTETGFALLGGHPCFLTTDDIHLGVNESLTDTARVLSSMTDAVLARVYKQSDLDLLAKEASIPIVNGLSDLYHPIQILADYLTLQEHYGSLKGLTLSWIGDGNNILHSIMMSAAKFGMHLQVATPKGYEPDPSITKMAEQYAKENGTKLSLTNDPLEAACGGNVLITDTWISMGQEEEKKKRLQAFQGYQVTMKTAKVAAPDWTFLHCLPRKPEEVDDEVFYSPRSLVSPEAENRKWTIMAVMVSLLTDYSPQLQKPKF val_WT_idx002139 val +nitrocefin O=C(O)C(=O)C=CC=C(O)c1ccccc1 MTALTESSTSKFVKINEKGFSDFNIHYNEAGNGETVIMLHGGGPGAGGWSNYYRNVGPFVDAGYRVILKDSPGFNKSDAVVMDEQRGLVNARAVKGLMDALDIDRAHLVGNCMGGATALNFALEYPDRIGKLILMGPGGLGPSMFAPMPMEGIKLLFKLYAEPSYETLKQMLQVFLYDQSLITEELLQGRWEAIQRQPEHLKNFLISAQKAPLSTWDVTARLGEIKAKTFITWGRDDRFVPLDHGLKLLWNIDDARLHVFSKCGHWAQWEHADEFNRLVIDFLRHA val_MD_idx007764 val +pyruvate COS(=O)(=O)[O-].C[n+]1c2ccccc2nc2ccccc21 MAAALRRGYKVLRSVSHFECRAQHTKPSLKQEPGLGFSFELTEQQKEFQTIARKFAREEIIPVAPDYDKSGEYPFPLIKRAWELGLINTHIPESCGGLGLGTFDACLITEELAYGCTGVQTAIEANSLGQMPVIIAGNDQQKKKYLGRMTEQPMMCAYCVTEPSAGSDVAGIKTKAEKKGDEYVINGQKMWITNGGKANWYFVLTRSNPDPKVPASKAFTGFIVEADTPGIHIGKKELNMGQRCSDTRGITFEDVRVPKENVLIGEGAGFKIAMGAFDRTRPTVAAGAVGLAQRALDEATKYALDRKTFGKLLVEHQGVSFLLAEMAMKVELARLSYQRAAWEVDSGRRNTYFASIAKAFAGDIANQLATDAVQIFGGYGFNTEYPVEKLMRDAKIYQIYEGTAQIQRLIIAREHIEKYKN val_WT_idx001707 val +l-glutamine N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MDIEAFRKAGYQAIDRICDYYYSLQNRPVVPSVQPGYLLDALPDSPPEQGEDFTVIADDYQKYILPGLTHWQHPSFFAYFPTACTFEGILGDLYSTSTANPGFNWLASPACTELEMVVMDWSAKLLGLSEHFLHSSGKGGGVIQTTASELALVVVVAARERYLRIHPDAKADELVIYTTTQTHSLGVKAGLVFGMECRALEVKAEDAYALRGATLKSALEEDEKRGKRPFILVATVGTTSSGAIDRLDEIGQVSEDYPSLWIHVDAAWAGVTLACPEYRGTAQLENINAYATSFGTNFHKWGLVNFDAALLWVKDRKDLTDALDVTPEFLRTKQGDAGAVVDFRNWHLGLGRRFRSLKVWFVLRSYGVEGFRNYIRQGIKLNEHFTSLIRASLDFSLVTAPSFALTVFRLTPAGASLTGSELNELNRAFYARLSSRHDIMLTQTVLNGVFCIRFAVGAARTQQEHIDTAWDLLQQEGAVAVQEYMQKISKDVQ val_WT_idx012576 val +pyridoxal phosphate OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O MANGYTYEDYQDTAKWLLSHTEQRPQVAVICGSGLGGLTNKLTQAQTFDYSEIPNFPESTVPGHAGRLVFGILNGRACVMMQGRFHMYEGYPFWKVTFPVRVFRLLGVETLVVTNAAGGLNPLFEVGDIMLIRDHINLPGFSGENPLRGPNEERFGVRFPAMSDAYDRDMRQKAHSTWKQMGEQRELQEGTYVMLGGPNFETVAECRLLQNLGADAVGMSTVPEVIVARHCGLRVFGFSLITNKVIMDYESQGKANHEEVLEAGKQAAQKLEQFVSLLMASIPVSGHTG val_MD_idx005455 val +atp N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O MTRKQATIAVRSGLNDDEQYGCVVPPIHLSSTYNFTGFNEPRAHDFSRRGNPTRDVVQRALAELEGGAGAVLTNTGMSAIHLVTTVFLKPGDLLVAPHDCYGGSYRLFDSLAKRGCYRVLFVDQGDEQALRAALAEKPKLVLVESPSNPLLRVVDIAKICHLAREVGAVSVVDNTFLSPALQNPLALGADLVLHSCTKYLNGHSDVVAGVVIAKDPDVVTELAWWANNIGVTGGAFDSYLLLRGLRTLVPRMELAQRNAQAIVKYLQTQPLVKKLYHPSLPENQGHEIAARQQKGFGAMLSFELDGDEQTLRRFLGGLSLFTLAESLGGVESLISHAATMTHAGMAPEARAAAGISETLLRISTGIEDGEDLIADLENGFRAANKG val_MD_idx005741 val +fad C[C@@H](O)[C@H](N)C(=O)O MMSGEPLHVKTPIRDSMALSKMAGTSVYLKMDSAQPSGSFKIRGIGHFCKRWAKQGCAHFVCSSAGNAGMAAAYAARQLGVPATIVVPSTTPALTIERLKNEGATVKVVGELLDEAFELAKALAKNNPGWVYIPPFDDPLIWEGHASIVKELKETLWEKPGAIALSVGGGGLLCGVVQGLQEVGWGDVPVIAMETFGAHSFHAATTAGKLVSLPKITSVAKALGVKTVGAQALKLFQEHPIFSEVISDQEAVAAIEKFVDDEKILVEPACGAALAAVYSHVIQKLQLEGNLRTPLPSLVVIVCGGSNISLAQLRALKEQLGMTNRLPK val_WT_idx004224 val +nitrocefin N[C@@H](Cc1ccc(O)cc1)C(=O)O MEKSNRSLKDLDLNALFIGDKAENGQLYKDLLNKLVDEHLGWRKNYIPSDPNMIGPEDQNSPAFKKTVGHMKTVLDQLSERIRTESVPWHSAGRYWGHMNSETLMPALLAYNYAMLWNGNNVAYESSPATSQMEEEVGQEFARLMGYDYGWGHIVADGSLANLEGLWYARNIKSLPFAMKEVNPELVAGKSDWELLNMPTKEIMDLLENAGSQIDEVKKRSARSGKNLQRLGKWLVPQTKHYSWMKAADIIGIGLDQVVPVPIDSNYRMDIQALESIIRKYAAEKTPILGVVGVAGSTEEGAVDGIDKIVALRQKLQKEGIYFYLHVDAAYGGYARALFLDEDDQFIPYKNLQKVHAENHVFTEDKEYIKPEVYAAYKAFDQAESITIDPHKMGYVPYSAGGIVIQDIRMRDTISYFATYVFEKGADIPALLGAYILEGSKAGATAASVWAAHHTLPLNVTGYGKLEGASIEGAHRYYDFLKNLKFEVAGKRISVHPLISPDFNMVDYVLKEDGNDDLIEMNRLNHAFYEQASYVKGSLYGKEYIVSHTDFAIPDYGDSPLAFVESLGFSEVEWRHAGKVTIIRAAVMTPYMNQRENFDYFAPRIKKAIQADLEKVYASVNQKENV val_MD_idx007852 val +l-lysine C[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(O)nc(=N)[nH]c43)[C@H](O)[C@@H]2O)[C@@H](O)[C@@H](O)C1=O MSDLPRISVAAPRLDGNERDYVLECMDTTWISSVGRFIVEFEKAFADYCGVKHAIACNNGTTALHLALVAMGIGPGDEVIVPSLTYIASANSVTYCGATPVLVDNDPRTFNLDAAKLEALITPRTKAIMPVHLYGQICDMDPILEVARRHNLLVIEDAAEAVGATYRGKKSGSLGDCATFSFFGNKIITTGEGGMITTNDDDLAAKMRLLRGQGMDPNRRYWFPIVGFNYRMTNIQAAIGLAQLERVDEHLAARERVVGWYEQKLARLGNRVTKPHVALTGRHVFWMYTVRLGEGLSTTRDQVIKDLDALGIESRPVFHPMHIMPPYAHLATDDLKIAEACGVDGLNLPTHAGLTEADIDRVIAALDQVLV val_WT_idx009307 val +butanal O=C=O MLFSALLLEVIWILAADGGQHWTYEGPHGQDHWPASYPECGNNAQSPIDIQTDSVTFDPDLPALQPHGYDQPGTEPLDLHNNGHTVQLSLPSTLYLGGLPRKYVAAQLHLHWGQKGSPGGSEHQINSEATFAELHIVHYDSDSYDSLSEAAERPQGLAVLGILIEVGETKNIAYEHILSHLHEVRHKDQKTSVPPFNLRELLPKQLGQYFRYNGSLTTPPCYQSVLWTVFYRRSQISMEQLEKLQGTLFSTEEEPSKLLVQNYRALQPLNQRMVFASFIQAGSSYTTGEMLSLGVGILVGCLCLLLAVYFIARKIRKKRLENRKSVVFTSAQATTEA val_WT_idx004100 val +nadh CCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MALRGVSVRLLSRGPGLHVLRTWVSSAAQTEKGGRTQSQLAKSSRPEFDWQDPLVLEEQLTTDEILIRDTFRTYCQERLMPRILLANRNEVFHREIISEMGELGVLGPTIKGYGCAGVSSVAYGLLARELERVDSGYRSAMSVQSSLVMHPIYAYGSEEQRQKYLPQLAKGELLGCFGLTEPNSGSDPSSMETRAHYNSSNKSYTLNGTKTWITNSPMADLFVVWARCEDGCIRGFLLEKGMRGLSAPRIQGKFSLRASATGMIIMDGVEVPEENVLPGASSLGGPFGCLNNARYGIAWGVLGASEFCLHTARQYALDRMQFGVPLARNQLIQKKLADMLTEITLGLHACLQLGRLKDQDKAAPEMVSLLKRNNCGKALDIARQARDMLGGNGISDEYHVIRHAMNLEAVNTYEGTHDIHALILGRAITGIQAFTASK val_WT_idx001704 val +3-phospho-d-glyceroyl phosphate C/C(=C/C=C(\O)C(=O)O)C(=O)CC[C@@H]1C(=O)CC[C@]2(C)C(=O)CC[C@@H]12 MTATEELTFESTSRFAEVDVDGPLKLHYHEAGVGNDQTVVLLHGGGPGAASWTNFSRNIAVLARHFHVLAVDQPGYGHSDKRAEHGQFNRYAAMALKGLFDQLGLGRVPLVGNSLGGGTAVRFALDYPARAGRLVLMGPGGLSINLFAPDPTEGVKRLSKFSVAPTRENLEAFLRVMVYDKNLITPELVDQRFALASTPESLTATRAMGKSFAGADFEAGMMWREVYRLRQPVLLIWGREDRVNPLDGALVALKTIPRAQLHVFGQCGHWVQVEKFDEFNKLTIEFLGGGR val_WT_idx003926 val +udp-alpha-d-galactofuranose CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS MSKDTSVLLEEKRVFKPHYTVVEEAHIKNWEAELEKGKDHENYWAEKAERLEWFRKWDRVLDESNRPFYRWFVNGKINMTYNAVDRWLDTDKRNQVAILYVNERGDERKLTYYELYREVSRTANALKSLGIKKGDAVALYLPMCPELVVSMLACAKIGAVHSVIYSGLSVGALVERLNDARAKIIITADGTYRRGGVIKLKPIVDEAILQCPTIETTVVVKHTDIDIEMSDISGREMLFDKLIEGEGDRCDAEEMDAEDPLFILYTSGSTGKPKGVLHTTGGYMVGVASTLEMTFDIHNGDLWWCTADIGWITGHSYVVYGPLLLGTTTLLYEGAPDYPDPGVWWSIVEKYGVTKFYTAPTAIRHLMRFGDKHPKRYNLESLKILGTVGEPINPEAWMWYYRNIGREKCPIIDTWWQTETGMHLIAPLPVTPLKPGSVTKPLPGIEADVVDENGDPVPLGKGGFLVIRKPWPAMFRTLFNDEQRYIDVYWKQIPGGVYTAGDMARKDEDGYFWIQGRSDDVLNIAGHRIGTAEVESVFVAHPAVAEAAVIGKADPIKGEVIKAFLILKKGHKLNAALIEELKRHLRHELGPVAVVGEMVQVDSLPKTRSGKIMRRILRAREEGEDLGDTSTLEE val_WT_idx013816 val +2,6-dimethyl-1,4-benzoquinone COP(=O)(OC)Oc1ccc([N+](=O)[O-])cc1 MRIPLVGKDSIESKDIGFTLIHEHLRVFSEAVRQQWPHLYNEDEEFRNAVNEVKRAMQFGVKTIVDPTVMGLGRDIRFMEKVVKATGINLVAGTGIYIYIDLPFYFLNRSIDEIADLFIHDIKEGIQGTLNKAGFVKIAADEPGITKDVEKVIRAAAIANKETKVPIITHSNAHNNTGLEQQRILTEEGVDPGKILIGHLGDTDNIDYIKKIADKGSFIGLDRYGLDLFLPVDKRNETTLRLIKDGYSDKIMISHDYCCTIDWGTAKPEYKPKLAPRWSITLIFEDTIPFLKRNGVNEEVIATIFKENPKKFFS val_WT_idx010940 val +reduced glutathione N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2[nH]1 MSLVVFPFKHEHPEVLLHNVRVAAAHPRVHEVLCIGYERDQTYEAVERAAPEISRATGTPVSVRLQERLGTLGPGKGDGMNTALRYFLEETQWERIHFYDADITSFGPDWITKAEEAADFGYGLVRHYFPRASTDAMITWMITRTGFALLWPHTELSWIEQPLGGELLMRREVAAMLYEDERVRRRSDWGIDTLYTFVTVQQGVSIYECYIPEGKAHRLYGGLDDLRTMLVECFAAIQSLQHEVVGQPAIHRQEHPHRVPVHIAERVGYDVEATLHRLMQHWTPRQVELLELFTTPVREGLRTCQRRPAFNFMDEMAWAATYHVLLEHFQPGDPDWEELLFKLWTTRVLNYTMTVALRGYDYAQQYLYRMLGRYRYQAALENGRGHPVPPRAALSTA val_MD_idx005335 val +hydroquinone O=C(/C=C/c1ccc(O)cc1)c1c(O)cc(O)cc1O MATISAVQVEFLEFPAVVTSPASGKTYFLGGAGERGLTIEGKFIKFTGIGVYLEDKAVPSLAAKWKGKTSEELVHTLHFYRDIISGPFEKLIRGSKILPLAGAEYSKKVMENCVAHMKSVGTYGDAEAAAIEKFAEAFKNVNFAPGASVFYRQSPDGILGLSFSEDATIPEKEAAVIENKAVSAAVLETMIGEHAVSPDLKRSLASRLPAVLSHGIIV val_WT_idx013754 val +p-nitrophenyl-beta-d-glucoside OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O MAKIIFPEDFIWGAATSSYQIEGAFNEDGKGESIWDRFSHTPGKIENGDTGDIACDHYHLYREDIELMKEIGIRSYRFSTSWPRILPEGKGRVNQKGLDFYKRLVDNLLKANIRPMITLYHWDLPQALQDKGGWTNRDTAKYFAEYARLMFEEFNGLVDLWVTHNEPWVVAFEGHAFGNHAPGTKDFKTALQVAHHLLLSHGMAVDIFREEDLPGEIGITLNLTPAYPAGDSEKDVKAASLLDDYINAWFLSPVFKGSYPEELHHIYEQNLGAFTTQPGDMDIISRDIDFLGITYYSRMVVRHKPGDNLFNAEVVKMEDRPSTEMGWEIYPQGLYDILVRVNKEYTDKPLYITENGAAFDDKLTEEGKIHDEKRINYLGDHFKQAYKALKDGVPLRGYYVWSLMDNFEWAYGYSKRFGLIYVDYENGNRRFLKDSALWYREVIEKGQVEAN val_MD_idx006942 val +l-serine COc1cc(/C=C/C=O)cc(OC)c1O MGSLETERKIVGWAATDSTGHLAPYTYSLRDTGPEDVFIKVISCGICHTDIHQIKNDLGMSHYPMVPGHEVVGEVVEVGSDVTKFKAGDVVGVGVIVGSCKNCHPCKSELEQYCNKKIWSYNDVYTDGKPTQGGFAESMVVDQKFVVRIPDGMSPEQAAPLLCAGLTVYSPLKHFGLKQSGLRGGILGLGGVGHMGVKVAKAMGHHVTVISSSDKKREEAMEHLGADEYLVSSDVESMQKAADQLDYIIDTVPVVHPLEPYLSLLKLDGKLILMGVINTPLQFVSPMVMLGRKSITGSFIGSMKETEEMLEFCKEKGLASMIEVIKMDYINTAFERLEKNDVRYRFVVDVAGSKLIP val_WT_idx005048 val +2-phospho-d-glycerate Nc1ncnc2c1ncn2C1O[C@H](COP(=O)(O)OC(=O)CCC(=O)O)[C@@H](O)[C@H]1O MIERYSRPEMSAIWTDENRFQAWLEVEILACEAWAELGVIPKEDVKVMRENASFDINRILEIEKDTRHDVVAFTRAVSESLGEERKWVHYGLASTDVVDTALSYLLKQANDILLKDLERFVDIIKEKAKEHKYTVMMGRTHGVHAEPTTFGLKLALWHEEMKRNLERFKQAKAGIEVGKISGAVGTYANIDPFVEQYVCEKLGLKAAPISTQTLQRDRHADYMATLALIATSIEKFAVEIRGLQKSETREVEEFFAKGQKGSSAMPHKRNPIGSENMTGMARVIRGYMMTAYENVPLWHERDISHSSAERIILPDATIALNYMLNRFSNIVKNLTVFPENMKRNMDRTLGLIYSQRVLLALIDTGLTREEAYDTVQPKAMEAWEKQVPFRELVEAEEKITSRLSPEKIADCFDYNYHLKNVDLIFERLGLA val_MD_idx008433 val +nad+ O=C(O)CCCCCCCCCCCCCCCO MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAAGICRSDEHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRICKNPESNYCLKNDLGNPRGTLQDGTRRFTCSGKPIHHFVGVSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSINPMLLLTGRTWKGAIFGGFKSKESVPKLVADFMAKKFSLDALITNILPFEKINEGFDLLRSGKSIRTVLTF val_WT_idx000088 val +acetaldehyde NCCCC[C@H](N)C(=O)O MKNFRLSEKEVKTLAKRIPTPFLVASLDKVEENYQFMRRHLPRAGVFYAMKANPTPEILSLLAGLGSHFDVASAGEMEILHELGVDGSQMIYANPVKDARGLKAAADYNVRRFTFDDPSEIDKMAKAVPGADVLVRIAVRNNKALVDLNTKFGAPVEEALDLLKAAQDAGLHAMGICFHVGSQSLSTAAYEEALLVARRLFDEAEEMGMHLTDLDIGGGFPVPDAKGLNVDLAAMMEAINKQIDRLFPDTAVWTEPGRYMCGTAVNLVTSVIGTKTRGEQPWYILDEGIYGCFSGIMYDHWTYPLHCFGKGNKKPSTFGGPSCDGIDVLYRDFMAPELKIGDKVLVTEMGSYTSVSATRFNGFYLAPTIIFEDQPEYAARLTEDDDVKKKAAV val_WT_idx003962 val +o2 Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MKGEALKIIEEVLAQGRTAMVEYEAKQVLKAYGLPVPEEKLAKTLDEALKYAEEIGYPVAMKLMSPQILHKSDAKVVMLNIKSPEELKKKWEEIHENARKYRPDAEIFGVLIAPMLKPGREVIIGVTEDPQFGHAIMFGLGGIFVEILKDVTFRIIPITEKDARKMITEIKAYPILAGARGEEPADIEAIVDMLLKVSKLVDDLKDYIKEMDLNPVFVYRKGEGAVVVDARIILKG val_WT_idx004578 val +h2o2 C=CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O MAIPKAHYSLAVLVLLFVVVSSSQKVCNPECKAKEPFHCDNTHAFNRSGFPKNFTFGAATSAYQIEGAAHRALNGWDYFTHRYPEKVPDRSSADLACDSYDLYKDDVKLLKRMNVQAYRLSIAWSRVLPKGRLTGGVDENGITYYNNLINELKANGIEPYVTIFHWDVPQTLEDEYGGFLSTRIVEDYTNYAELLFQRFGDRVKFWITLNQPLSLALKGYGNGSYPPGRCTGCELGGDSGVEPYTVAHNQLLAHAKTVSLYRKRYQKFQGGKIGTTLIGRWFVPLNEFSELDKAAAKRAFDFFVGWFLDPLVYGKYPTIMREMVGDRLPEFTPEESALVKGSLDFLGLNYYVSQYATDAPPPTQPNAITDARVTLGFYRNGSPIGVVASSFVYYPPGFRQILNYIKDNYKNPLTYITENGVADLDLGNVTLATALADNGRIQNHCSHLSCLKCAMKDGCNVAGYFAWSLMDNYEFGNGYTLRFGMNWVNFTNPADRKEKASGKWFSKFLAK val_WT_idx003169 val +nadph [Mn+2] MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKEAIAEKRASWRKATENGFKVGTYEELIPQADLVINLTPDKQHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG val_WT_idx000932 val +l-dopa O=C(O)CC(C(=O)O)C(O)C(=O)O MSAYQNEIKAVAALKEKNGSSWSAINPEYAARMRIQNRFKTGLDIAKYTAAIMRKDMAEYDADSSVYTQSLGCWHGFIGQQKLISIKKHLKTTNKRYLYLSGWMVAALRSDFGPLPDQSMHEKTAVSGLIEELYTFLRQADARELDLLFTGLDAARAAGDKAKEAELLAQIDNFETHVVPIIADIDAGFGNAEATYLLAKKMIEAGACCIQIENQVSDEKKCGHQDGKVTVPHIDFLAKINAVRYAFLELGVDDGVIVARTDSLGAGLTKQIAVTNEPGDLGDLYNSFLDCEEISESELGNGDVVIKREGKLLRPKRLASNLFQFRKGTGEDRCVLDCITSLQNGADLLWIETEKPHVGQIKAMVDRIREVIPNAKLVYNNSPSFNWTLNFRQQVFDAFVAEGKDVSAYDRNKLMSVEYDDTELAKVADEKIRTFQRDGSAHAGIFHHLITLPTYHTAALSTDNLAKGYFADEGMLAYVKGVQRQELRQGIACVKHQNMAGSDIGDNHKEYFAGEAALKASGKDNTMNQFH val_MD_idx008118 val +5,6,7,8-tetrahydrofolate O[C@H]1C=CC=C[C@@H]1O MGLFAGKGVLVTGGARGIGRAIAQAFAREGALVALCDLRPEGKEVAEAIGGAFFQVDLEDERERVRFVEEAAYALGRVDVLVNNAAIAAPGSALTVRLPEWRRVLEVNLTAPMHLSALAAREMRKVGGGAIVNVASVQGLFAEQENAAYNASKGGLVNLTRSLALDLAPLRIRVNAVAPGAIATEAVLEAIALSPDPERTRRDWEDLHALRRLGKPEEVAEAVLFLASEKASFITGAILPVDGGMTASFMMAGRPV val_WT_idx004896 val +isatin N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2[nH]1 MLLKIKRVPTVVSNYQKDETVEEGGCGRNCLSKCCINGARLPLYTCKNLDKSVGENTESPVTFLESLVIGEWEDRFQRGLFRYDVTACETKVIPGKYGFIAQLNEGRHLKKRPTEFRVDKVLQPFDGNKFNFTKVGQEELLFQFKASTNDDDSEIQFLASMPLDADNSPSVVAINVSPIEYGHVLLIPRVLDCLPQRIDHKSLLLALQMAAEADNPYFRLGYNSLGAFATINHLHFQAYYLAMQFPIEKASSLKITTTNNGVKISKLLNYPVRGLLVEGGNTIKDLADTVSDASVCLQNNNIPFNILISDSGKRIFLLPQCYAEKQALGEVSSTLLDTQVNPAVWEMSGHMVLKRKEDYEGASEEKAWRLLAEVSLSEERFREVNTMIFDAIGFSSHEEEEEEELEEQNSMNGGSFTIVHCPSVKEEAVSN val_WT_idx010148 val +s-adenosyl-l-methionine OCc1ccccc1 MKAAVLHEFGQSLQIEEVDIPTPGAGEIVVKMQASGVCHTDLHAVEGDWPVKPSPPFIPGHEGVGLITAVGEGVTHVKEGDRVGVAWLYSACGHCTHCLGGWETLCESQQNSGYSVNGSFAEYVLANANYVGIIPESVDSIEIAPVLCAGVTVYKGLKMTDTKPGDWVVISGIGGLGHMAVQYAIAMGLNVAAVDIDDDKLAFAKKLGAKVTVNAKNTDPAEYLQKEIGGAHGALVTAVSAKAFDQALSMLRRGGTLVCNGLPPGDFPVSIFDTVLNGITIRGSIVGTRLDLQESLDMAAAGKVKATVTAEPLENINDIFERMRQGKIEGRIVIDYTM val_WT_idx004780 val +l-tryptophan NCC(O)=NCC(=O)O MATLRVSSLFASSSSSLHSNPSVFTKYQSSPKWAFSFPVTPLCSKRSKRIVHCIAGDTLGLTRPNESDAPKISIGAKDTAVVQWQGDLLAIGATENDMARDENSKFKNPLLQQLDSELNGLLSAASSEEDFSGKSGQSVNLRFPGGRITLVGLGSSASSPTSYHSLGQAAAAAAKSSQARNIAVALASTDGLSAESKINSASAIATGVVLGSFEDNRFRSESKKSTLESLDILGLGTGPEIERKIKYAEHVCAGVILGRELVNAPANIVTPAVLAEEAKKIASTYSDVISVNILDAEQCKELKMGAYLAVAAAATENPPYFIHLCFKTPTKERKTKLALVGKGLTFDSGGYNLKVGAGSRIELMKNDMGGAAAVLGAAKALGEIRPSRVEVHFIVAACENMISAEGMRPGDIVTASNGKTIEVNNTDAEGRLTLADALIYACNQGVEKIIDLATLTGAIMVALGPSVAGAFTPNDDLAREVVEAAEASGEKLWRMPMEESYWESMKSGSGDMINTGPGNGGAITGALFLKQFVDEKVQWLHLDVAGPVWSDEKKNATGYGVSTLVEWVLRN val_WT_idx003362 val +acetyl-coa C=C(O[C@H]1C=CC=C(C(=O)[O-])[C@@H]1O)C(=O)[O-] MSVSAFNRRWAAVILEALTRHGVRHICIAPGSRSTPLTLAAAENSAFIHHTHFDERGLGHLALGLAKVSKQPVAVIVTSGTAVANLYPALIEAGLTGEKLILLTADRPPELIDCGANQAIRQPGMFASHPTHSISLPRPTQDIPARWLVSTIDHALGTLHAGGVHINCPFAEPLYGEMDDTGLSWQQRLGDWWQDDKPWLREAPRLESEKQRDWFFWRQKRGVVVAGRMSAEEGKKVALWAQTLGWPLIGDVLSQTGQPLPCADLWLGNAKATSELQQAQIVVQLGSSLTGKRLLQWQASCEPEEYWIVDDIEGRLDPAHHRGRRLIANIADWLELHPAEKRQPWCVEIPRLAEQAMQAVIARRDAFGEAQLAHRICDYLPEQGQLFVGNSLVVALIDALSQLPAGYPVYSNRGASGIDGLLSTAAGVQRASGKPTLAIVGDLSALYDLNALALLRQVSAPLVLIVVNNNGGQIFSLLPTPQSERERFYLMPQNVHFEHAAAMFELKYHRPQNWQELETAFADAWRTPTTTVIEMVVNDTDGAQTLQQLLAQVSHL val_MD_idx004988 val +nadp+ O=C(CO)COP(=O)(O)O MSKIFDFVKPGVITGDDVQKVFQVAKENNFALPAVNCVGTDSINAVLETAAKVKAPVIVQFSNGGASFIAGKGVKSDVPQGAAILGAISGAHHVHQMAEHYGVPVILHTDHCAKKLLPWIDGLLDAGEKHFAATGKPLFSSHMIDLSEESLQENIEICSKYLERMSKIGMTLEIELGCTGGEEDGVDNSHMDASALYTQPEDVDYAYTELSKISPRFTIAASFGNVHGVYKPGNVVLTPTILRDSQEYVSKKHNLPHNSLNFVFHGGSGSTAQEIKDSVSYGVVKMNIDTDTQWATWEGVLNYYKANEAYLQGQLGNPKGEDQPNKKYYDPRVWLRAGQTSMIARLEKAFQELNAIDVL val_WT_idx004034 val +fumarate N[C@@H](CCC(O)=N[C@@H](CSc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(O)=NCC(=O)O)C(=O)O MAEPQPPSGGLTDEAALSCCSDADPSTKDFLLQQTMLRVKDPKKSLDFYTRVLGMTLIQKCDFPIMKFSLYFLAYEDKNDIPKEKDEKIAWALSRKATLELTHNWGTEDDETQSYHNGNSDPRGFGHIGIAVPDVYSACKRFEELGVKFVKKPDDGKMKGLAFIQDPDGYWIEILNPNKMATLM val_WT_idx004271 val +2-hydroxy-2,4-pentadienoate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MKTAHWADFYAEKIKKEKGPKNLYTVASGITPSGTVHIGNFREVISVDLVARALRDSGSKVRFIYSWDNYDVFRKVPKNMPEQELLTTYLRQAITRVPDTRSHKTSYARANEIEFEKYLPVVGINPEFIDQSKQYTSNAYASQIKFALDHKKELSEALNEYRTSKLEENWYPISVFCTKCNRDTTTVNNYDNHYSVEYSCECGNQESLDIRTTWAIKLPWRIDWPMRWKYEKVDFEPAGKDHHSSGGSFDTSKNIVKIFQGSPPVTFQFDFISIKGRGGKISSSSGDVISLKDVLEVYTPEVTRFLFAATKPNTEFSISFDLDVIKIYEDYDKFERIYYGVEDVKEEKKRAFKRIYELSQPYMPSKRIPYQVGFRHLSVISQIFENNINKILNYLKNVQEDQKDKLINKINCAINWIRDFAPEDFKFSLRSKFDNMEILEENSKKAINELLDFLKKNFEVATEQDIQNEIYKISRENNIEPALFFKQIYKILIDKEKGPKLAGFIKIIGIDRFEKITSKYV val_MD_idx009098 val +atp C[C@@H](O)[C@H](N)C(=O)O MRAHYSYLKGDNVAVAQCPASCGELIQGWILGSEKLVSCPVDWYSTVAVTAAPPLINERPLSRAMVERVLAHWQYPAHWSNEIRVDVRSSIPVAKGMASSTADIAATAVATAHHLGHSLDETTLAQLCVSIEPTDSTVFHQLTLFDHNNAATQIACEPPPPIDLLVLESPVTLRTQDYHRLPRQQKLIASSATLQQAWNLVQEACITQNPLRLGEAATLSAIASQTLLPKPGFTALLSLVEECDLYGLNVAHAGSVVGLMLDRKRHDIARLKGKLAEKKLTRHWPKQHLLKMVTGGVKLQ val_MD_idx006009 val +3-phosphohydroxypyruvate CC(C)C[C@H](N)C(=O)O MQEQYRPEEIESKVQLHWDEKRTFEVTEDESKEKYYCLSMLPYPSGRLHMGHVRNYTIGDVIARYQRMLGKNVLQPIGWDAFGLPAEGAAVKNNTAPAPWTYDNIAYMKNQLKMLGFGYDWSRELATCTPEYYRWEQKFFTELYKKGLVYKKTSAVNWCPNDQTVLANEQVIDGCCWRCDTKVERKEIPQWFIKITAYADELLNDLDKLDHWPDTVKTMQRNWIGRSEGVEITFNVNDYDNTLTVYTTRPDEFMGCTYLAVAAGHPLAQKAAENNPELAAFIDECRNTKVAEAEMATMEKKGVDTGFKAVHPLTGEEIPVWAANFVLMEYGTGAVMAVPGHDQRDYEFASKYGLNIKPVILAADGSEPDLSQQALTEKGVLFNSGEFNGLDHEAAFNAIADKLTAMGVGERKVNYRLRDWGVSRQRYWGAPIPMVTLEDGTVMPTPDDQLPVILPEDVVMDGITSPIKADPEWAKTTVNGMPALRETDTFDTFMESSWYYARYTCPQYKEGMLDSEAANYWLPVDIYIGGIEHAIMHLLYFRFFHKLMRDAGMVNSDEPAKQLLCQGMVLADAFYYVGENGERNWVSPVDAIVERDEKGRIVKAKDAAGHELVYTGMSKMSKSKNNGIDPQVMVERYGADTVRLFMMFASPADMTLEWQESGVEGANRFLKRVWKLVYEHTAKGDVAALNVDALTENQKALRRDVHKTIAKVTDDIGRRQTFNTAIAAIMELMNKLAKAPTDGEQDRALMQEALLAVVRMLNPFTPHICFTLWQELKGEGDIDNAPWPVADEKAMVEDSTLVVVQVNGKVRAKITVPVDATEEQVRERAGQEHLVAKYLDGVTVRKVIYVPGKLLNLVVG val_MD_idx002434 val +valencene CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)Cc3cccs3)[C@H]2SC1 MNVIIKAVVTASTLLMVSFSSFETSAQSPLLKEQIESIVIGKKATVGVAVWGPDDLEPLLINPFEKFPMQSVFKLHLAMLVLHQVDQGKLDLNQTVIVNRAKVLQNTWAPIMKAYQGDEFSVPVQQLLQYSVSHSDNVACDLLFELVGGPAALHDYIQSMGIKETAVVANEAQMHADDQVQYQNWTSMKGAAEILKKFEQKTQLSETSQALLWKWMVETTTGPERLKGLLPAGTVVAHKTGTSGIKAGKTAATNDLGIILLPDGRPLLVAVFVKDSAESSRTNEAIIAQVAQTAYQFELKKLSALSPN val_WT_idx003684 val +atp C=C(C)CCOP(=O)(O)OP(=O)(O)O MFPIKKRKAIKNNNINAAQIPKHIAIIMDGNGRWAKQKKMPRIKGHYEGMQTVKKITRYASDLGVKYLTLYAFSTENWSRPKDEVNYLMKLPGDFLNTFLPELIEKNVKVETIGFIDDLPDHTKKAVLEAKEKTKHNTGLTLVFALNYGGRKEIISAVQLIAERYKSGEISLDEISETHFNEYLFTANMPDPELLIRTSGEERLSNFLIAQCSYSEFVFIDEFWPDFNEESLAQCISIYQNRHRRFGGL val_MD_idx005719 val +6-methyltetrahydropterin CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)Cc3cccs3)[C@H]2SC1 MELPNIMHPVAKLSTALAAALMLSGCMPGEIRPTIGQQMETGDQRFGDLVFRQLAPNVWQHTSYLDMPGFGAVASNGLIVRDGGRVLVVDTAWTDDQTAQILNWIKQEINLPVALAVVTHAHQDKMGGMDALHAAGIATYANALSNQLAPQEGMVAAQHSLTFAANGWVEPATAPNFGPLKVFYPGPGHTSDNITVGIDGTDIAFGGCLIKDSKAKSLGNLGDADTEHYAASARAFGAAFPKASMIVMSHSAPDSRAAITHTARMADKLR val_WT_idx011900 val +ribostamycin O=C(O)[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O MRVLEDDMFPSTPGKVKIERATAMNRQLHRCFASTSTMFLWALFLVAMTASYLSFQSFVDTSSKYFAASWGGLHWERQIRASAAPRRPPGSAAGAGMSVLVTGAAGFVGTHCSLALRKRGDGVVGIDNFNSYYDPSLKKARRSLLASHGVFVIEGDINDGRLLAKLFDVVPFTHVLHLAAQAGVRYAMENPASYVHSNIAGLVTLLEACKDADPQPAIVWASSSSVYGLNDKVPFTESDRTDQPASLYAATKKAGEEITHTYNHIYGLSITGLRFFTVYGPWGRPDMAYFSFTRNILQGKPITVYRGKNRVDLARDFTYIDDIVKGCLGSLDTAGKSTGTGGKKRGPAPYRIFNLGNTSPVTVPNLVSILEKHLRVKAKKNVVEMPGNGDVPFTHANISLARQQLGYKPTTNLDVGLKKFVKWYLSYYGYTRGSKNL val_WT_idx013537 val +nadph COc1cccc(OC)c1O MDRRGFNRRVLLGGVAATTSLSIAPEAVSAPESAGTAAAAGAAPAGGEVRRVTMYAERLAGGQMGYGLEKGKASIPGPLIELNEGDTLHVEFENTMDVPVSLHVHGLDYEISSDGTKQNKSHVEPGGTRTYTWRTHEPGRRADGTWRAGSAGYWHYHDHVVGTEHGTGGIRNGLYGPVIVRRKGDVLPDATHTIVFNDMTINNRPAHTGPNFEATVGDRVEIVMITHGEYYHTFHMHGHRWADNRTGMLTGPDDPSQVIDNKICGPADSFGFQIIAGEGVGAGAWMYHCHVQSHSDMGMVGLFLVKKPDGTIPGYDPQEHAH val_WT_idx001121 val +phenylglyoxal CC(=O)[O-] MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLANPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV val_MD_idx001398 val +nadph N#C[C@H](O)c1ccccc1 MAGTGGGAEEFQLRGVLWGKAYSWKITGTTIDKVWSIVGDYVRVDNWVSSVVKSSHVVSGDANKTGCVRRFVCYPASEGESETVDYSELIHMNAAAHQYMYMIVGGNITGFSLMKNYVSNISLNSLPEADGGGVIFHWSFTAEPASNLTEQKCIEIVFPLYTTALKDLCTHLSIPESSVTLLGD val_WT_idx012770 val +acetophenone CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(=N)[nH]1 MRFTLLAFALAVALPAAHASAAEAPLPQLRAYTVDASWLQPMAPLQVADHTWQIGTEDLTALLVQTAEGAVLLDGGMPQMAGHLLDNMKLRGVAPQDLRLILLSHAHADHAGPVAELKRRTGAHVAANAETAVLLARGGSNDLHFGDGITYPPASADRIIMDGEVVTVGGIAFTAHFMPGHTPGSTAWTWTDTRDGKPVRIAYADSLSAPGYQLKGNPRYPRLIEDYKRSFATVRALPCDLLLTPHPGASNWNYAAGSKASAEALTCNAYADAAEKKFDAQLARETAGTR val_WT_idx003533 val +udpglucose CCC(=O)C(=O)O MTKVETRLEILDVTLRDGEQTRGVSFSTSEKLNIAKFLLQKLNVDRVEIASARVSKGELETVQKIMEWAATEQLTERIEIAGFVDGNKTVDWIKDSGAKVLNLLTKGSLHHLEKQLGKTPKEFFTDVSFVIEYAIKSGLKINVYLEDWSNGFRNSPDYVKSLVEHLSKEHIERIFLPDTLGVLSPEETFQGVDSLIQKYPDIHFEFHGHNDYDLSVANSLQAIRAGVKGLHASINGLGERAGNTPLEALVTTIHDKSNSKTNINEIAITEASRLVEVFSGKRISANRPIVGEDVFTQTAGVHADGDKKGNLYANPILPERFGRKRSYALGKLAGKASISENVKQLGMVLSEVVLQKVLERVIELGDQNKLVTPEDLPFIIADVSGRTGEKVLTIKSCNIHSGIGIRPHAQIELEYQGKIHKEISEGDGGYDAFMNALTKITNRLGISIPKLIDYEVRIPPGGKTDALVETRITWNKSLDLEEDQTFKTMGVHPDQTVAAVHATEKMLNQILQPWQI val_MD_idx005225 val +veratryl alcohol O=P(O)(O)OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O MTIFPDDFLWGGAVAANQVEGAYNEDGKGLSVQDVLPKGGLGEATENPTEDNLKLIGIDFYHKYKEDISLFSEMGFNVFRTSIAWSRIFPKGDEEEPNEAGLKYYDELFDELHAHGIEPLVTLSHYETPLYLARKYHGWVDRRMIHFYEKFARTVLERYKDKVKYWLTFNEVNSVLELPFTSGGIDIPKENLSKQELYQAIHHELVASSLVTKIAREINSEFKVGCMVLAMPAYPMTPNPKDVWATHEYENLNYLFSDVHVRGYYPNYAKRYFKENDINIEFAAEDAELLKNYTVDFLSFSYYMSVTQSALPTQYNSGEGNIIGGLVNPYLESSEWGWQIDPIGLRIILNRYYDRYQIPLFIVENGLGAKDQLIKDELNNLTVQDDYRIQYMKEHLLQVAEALQDGVEIMGYTSWGCIDCVSMSTAQLSKRYGLIYVDRNDDGSGTLNRYKKMSFTWYKEVIESNGESLFK val_WT_idx011389 val +fad OO MAPSQRPLSRRGLLAGGAIAAAAGALAACSEERAAGARPSATQTTGTATEPFHGPHQAGIATPPQAHAVFLGLDLRKGTGRKELGRLMRLLTDDARRLTQGRPALADPEPDLAPLPSRLTFTFGFGPGLFKAAGLEKQRPEGLRPLPPFKVDRLEDRWSGGDLLVQICCDDPITLAHALRMTVKDARAFTRVRWVQRGFRRSPGVQSSGATQRNLMGQLAGTVNPVPGTADFDQAVWVQDGPEWLRGGTTLVLRRIRMELEKWDEADPAGKEFAVGRRLTSGAPLTGRHEHDEPDFDAVDSAGFPVIAENAHIRLAHVDSPRLRMLRRPYNYDEGLTADGRSDAGLLFAAYQADIDRQFIPVQRRLDEGGDLLNLWTTPIGSAVFAIPPGCDENGWIGQGLLG val_MD_idx003509 val +atp O=C(O)CCC(=O)C(=O)O MFSKLAHLQRFAVLSRGVHSSVASATSVATKKTVQGPPTSDDIFEREYKYGAHNYHPLPVALERGKGIYLWDVEGRKYFDFLSSYSAVNQGHCHPKIVNALKSQVDKLTLTSRAFYNNVLGEYEEYITKLFNYHKVLPMNTGVEAGETACKLARKWGYTVKGIQKYKAKIVFAAGNFWGRTLSAISSSTDPTSYDGFGPFMPGFDIIPYNDLPALEAALQDPNVAAFMVEPIQGEAGVVVPDPGYLMGVRELCTRHQVLFIADEIQTGLARTGRWLAVDYENVRPDIVLLGKALSGGLYPVSAVLCDDDIMLTIKPGEHGSTYGGNPLGCRVAIAALEVLEEENLAENADKLGIILRNELMKLPSDVVTAVRGKGLLNAIVIKETKDWDAWKVCLRLRDNGLLAKPTHGDIIRFAPPLVIKEDELRESIEIINKTILSF val_MD_idx005827 val +genipin O=C(O)/C=C/c1ccc(O)c(O)c1 MISIASNSVETQKAADTATNLMPPLINSTSQQNLTKLQPPACTNNIIDSTTATATINHVFRSKLPDIAIPNHLPLHTYCFQNLPEFSDRPCLIVGSTGKSYSFSETHLISQKTGAGLSNLGIQKGDVIMILLQNCAEFVFAFMGASLIGAVTTTANPFYTTAEIFKQVKAANAKLIITQSQYVNKLREHPSSADGADQNNYPKLGEDFKVVTIDDPPENCLHFSVLSEANEKELPDVVIDAEDPVALPFSSGTTGLPKGVILTHKNLVTSVAQQVDGENPNLYLKEDDVVLCVLPLFHIFSFNSVLLCSLRAGAGVLLMHKFEIGTLLELIQRYRVSVAAVVPPLVIALAKNPMVAEFDLSSIRVVLSGAAPLGKELEEALKSRVPQAVLGQGYGMTEAGPVLSMCMAFAKEPMPTKSGSCGTVVRNAELKVLDPETGLSLGYNQPGEICIRGFQIMKGYLNDAAATATTIDTEGWLHTGDVGYVDDDDEVFIVDRVKELIKFKGFQVPPAELESLLISHPSIADAAVVPQRDDAAGEVPVAFVVRSDGLELTEEAVKEFIAKQVVFYKRLHKVHFVHAIPKSASGKILRKDLRAKLATATPPLP val_WT_idx013858 val +s-adenosyl-l-methionine N#Cc1ccncc1 MNGVYDVGGTDGLGPINRPADEPVFRAEWEKVAFAMFPATFRAGFMGLDEFRFGIEQMNPAEYLESPYYWHWIRTYIHHGVRTGKIDLEELERRTQYYRENPDAPLPEHEQKPELIEFVNQAVYGGLPASREVDRPPKFKEGDVVRFSTASPKGHARRARYVRGKTGTVVKHHGAYIYPDTAGNGLGECPEHLYTVRFTAQELWGPEGDPNSSVYYDCWEPYIELVDTKAAAA val_WT_idx013043 val +2,6-dimethoxyphenol O=C(O)C(=O)Cc1ccccc1 MARKIGIIGLGNVGAAVAHGLIAQGVADDYVFIDANEAKVKADQIDFQDAMANLEAHGNIVINDWAALADADVVISTLGNILQQDNPTGDRFAELKFTSSMVQSVGTNLKESGFHGVLVVISNPVDVITALFQHVTGFPAHKVIGTGTLLDTARMQRAVGEAFDLDPRSVSGYNLGEHGNSQFVAWSTVRVMGQPIVTLADAGDIDLAAIEEEARKGGFTVLNGKGYTSYGVATSAIRIAKAVMADAHAELVVSNRRDDMGMYLSYPAIIGRDGVLAETTLDLTTDEQEKLLQSRDYIQQRFDEIVDTL val_MD_idx002911 val +d-arabinose 5-phosphate O=C(CO)COP(=O)(O)O MKKVERFEVPRTIIFGPGALEKTPEVIPPSGRVLIITGKSSTRKYAERVAELLKQNCEIISYDQVELEKPGFDLVIGIGGGRPLDMAKVYSYIHKKPFVAIPTSASHDGIASPYVSFSLTQRFSKYGKISSSPVAIIADTSIILSAPSRLLKAGIGDLLGKIIAVRDWQLAHRLKGEEYSEYAAHLSLTSYKIAVGNAQKIKNFIREEDVRVLVKALIGCGVAMGIAGSSRPCSGSEHLFAHAIEVRVEKEDEVVHGELVALGTIIMAYLHGINWRRIKRIADIIGLPTSLRQANIDVDLALEALTTAHTLRPDRYTILGDGLSREAAKRALEDVELI val_WT_idx005417 val +5,10-methylenetetrahydrofolate N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKAIVVTPKKSGVEVKDIPMRESLGKGKVLVKTLYTGICGTDRGIVNAKITFTYPPDGYNFLILGHEGLGMVEEVGDGVKYLKKGDFVVPVVRRGCGVCLNCRIGRQDFCETGKFVEAGIRGKHGFMREEFVDDELWLVKVPDEIKDIAVLTEPLSNVVKAIDELLFVQRRMIWTCEDSTFECRNAFIIGSGPIGTFFSLILTTLGFNVYMINKRDPSPMEDYISKRLGVTFINSMKEGDKLPEADLIVDTSGVPSAFIPLMSKMRPNSALILFGTLEGEKYEITSDLVTFMVERNIIVIGSVNASKRDFQGALNYLSIWKNRYYDVLQRMITSKVSVEQAPEVLMRKPSGEIKTVIVWD val_WT_idx004860 val +cu2+ N=c1nc(O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1 MAKNVVLDHDGNLDDFVAMVLLASNTEKVRLIGALCTDADCFVENGFNVTGKIMCLMHNNMNLPLFPIGKSAATAVNPFPKEWRCLAKNMDDMPILNIPENVELWDKIKAENEKYEGQQLLADLVMNSEEKVTICVTGPLSNVAWCIDKYGEKFTSKVEECVIMGGAVDVRGNVFLPSTDGTAEWNIYWDPASAKTVFGCPGLRRIMFSLDSTNTVPVRSPYVQRFGEQTNFLLSILVGTMWAMCTHCELLPDGDGYYAWDALTAAYVVDQKVANVDPVPIDVVVDKQPNEGATVRTDAEKYPLTFVARNPEAEFFLDMLLRSARAC val_MD_idx007101 val +diphosphate CN(C)CCOP(=O)(O)O MATPYKEERDIQKSYWMEHSSDLTVEAMMLDSKASDLDKEERPEVLSLIPPYEGKSVLELGAGIGRFTGELAQKAGEVIALDFIESAIQKNESVNGHYKNIKFMCADVTSPDLKIKDGSIDLIFSNWLLMYLSDKEVELMAERMIGWVKPGGYIFFRESCFHQSGDSKRKSNPTHYREPRFYTKVFQECQTRDASGNSFELSMVGCKCIGAYVKNKKNQNQICWIWQKVSVENDKDFQRFLDNVQYKSSGILRYERVFGEGYVSTGGFETTKEFVAKMDLKPGQKVLDVGCGIGGGDFYMAENFDVHVVGIDLSVNMISFALERAIGLKCSVEFEVADCTTKTYPDNSFDVIYSRDTILHIQDKPALFRTFFKWLKPGGKVLITDYCRSAETPSPEFAEYIKQRGYDLHDVQAYGQMLKDAGFDDVIAEDRTDQFVQVLRRELEKVEKEKEEFISDFSEEDYNDIVGGWSAKLERTASGEQKWGLFIADKK val_WT_idx008013 val +sinapyl aldehyde Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSSKLVLVLNCGSSSLKFAIIDAVNGEEYLSGLAECFHLPEARIKWKMDGNKQEAALGAGAAHSEALNFIVNTILAQKPELSAQLTAIGHRIVHGGEKYTSSVVIDESVIQGIKDAASFAPLHNPAHLIGIEEALKSFPQLKDKNVAVFDTAFHQTMPEESYLYALPYNLYKEHGIRRYGAHGTSHFYVTQEAAKMLNKPVEELNIITCHLGNGGSVSAIRNGKCVDTSMGLTPLEGLVMGTRSGDIDPAIIFHLHDTLGMSVDAINKLLTKESGLLGLTEVTSDCRYVEDNYATKEDAKRAMDVYCHRLAKYIGAYTALMDGRLDAVVFTGGIGENAAMVRELSLGKLGVLGFEVDHERNLAARFGKSGFINKEGTRPAVVIPTNEELVIAQDASRLTA val_WT_idx009852 val +atp Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O MSCINLPTVLPGSPSKTRGQIQVILGPMFSGKSTELMRRVRRFQIAQYKCLVIKYAKDTRYSSSFCTHDRNTMEALPACLLRDVAQEALGVAVIGIDEGQFFPDIVEFCEAMANAGKTVIVAALDGTFQRKPFGAILNLVPLAESVVKLTAVCMECFREAAYSKRLGTEKEVEVIGGADKYHSVCRLCYFKKASGQPAGPDNKENCPVPGKPGEAVAARKLFAPQQILQCSPAN val_MD_idx006026 val +4-hydroxy-2-nonenal COc1ccc(-c2coc3cc(O)cc(O)c3c2=O)cc1 MGILSYLCYSLFYLSIFFIIRLLFQSRKFKNLPPGPTSLPIIGNLHHLKRPLNRTFKALTEKYGNVISLWFGSRLVVVVSSLSEFQECFTKNDVVLANRPRFLSGKYIFYNYTTLGSTSYGEHWRNLRRITSLDVLSNHRINNFAPIRRDETQRLIKKLAEDSSTKFAEVELTFRFFDMTFNNIMRMISGKRYYGDDCDISEVQEASQFRDMVSELLQLSGANNKTDFMPLLKFLDFENLEKRVKRIGEKNDVFLSGLLQEQRSKKERTNTMIDHLLNMQESQPEYYTDTIIKGLCLAMLLAGTDSSAVTLEWTMSNILNYPEVLKKVRDEVDTHVGQDRLVDESDLPKLTYLRNVIYETLRLYTPAPLLLPHSTADECIMGGYKVPRDTIVLINAWAIHRDPETWSEATTFKPERFDKKGELEKMIAFGMGRRACPGEGLALRAISMTLALLVQCFDWKRINDEKIDMSERDGFTMTKLLPLKAMCKTRPVVNKVFK val_WT_idx001413 val +atp O=C(O)CC(=O)C(=O)O MAFLADALSRVGPSATIAVSQKARELKAKGRDVIGLGAGEPDFDTPDNIKKAAIDAIDRGETKYTPVSGIPELREAIAKKFKRENNLDYTAAQTIVGTGGKQILFNAFMATLNPGDEVVIPAPYWVSYPEMVALCGGTPVFVPTRQENNFKLKAEDLDRAITPKTKWFVFNSPSNPSGAAYSHEELKALTDVLMKHPHVWVLTDDMYEHLTYGDFRFATPVEVEPGLYERTLTMNGVSKAYAMTGWRIGYAAGPLHLIKAMDMIQGQQTSGAASIAQWAAVEALNGPQDFIGRNKEIFQGRRDLVVSMLNQAKGISCPTPEGAFYVYPSCAGLIGKTAPSGKVIETDEDFVSELLETEGVAVVHGSAFGLGPNFRISYATSEALLEEACRRIQRFCAACR val_MD_idx005881 val +p-nitrobenzaldehyde Clc1cccc2[nH]ccc12 MLASGMLLVALLVCLTVMVLMSVWQQRKSKGKLPPGPTPLPFIGNYLQLNTEQMYNSLMKISERYGPVFTIHLGPRRVVVLCGHDAVREALVDQAEEFSGRGEQATFDWVFKGYGVVFSNGERAKQLRRFSIATLRDFGVGKRGIEERIQEEAGFLIDALRGTGGANIDPTFFLSRTVSNVISSIVFGDRFDYKDKEFLSLLRMMLGIFQFTSTSTGQLYEMFSSVMKHLPGPQQQAFQLLQGLEDFIAKKVEHNQRTLDPNSPRDFIDSFLIRMQEEEKNPNTEFYLKNLVMTTLNLFIGGTETVSTTLRYGFLLLMKHPEVEAKVHEEIDRVIGKNRQPKFEDRAKMPYMEAVIHEIQRFGDVIPMSLARRVKKDTKFRDFFLPKGTEVYPMLGSVLRDPSFFSNPQDFNPQHFLNEKGQFKKSDAFVPFSIGKRNCFGEGLARMELFLFFTTVMQNFRLKSSQSPKDIDVSPKHVGFATIPRNYTMSFLPR val_WT_idx001359 val +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=CC(=O)O MKIIAYAVRDDERPFFDTWMKENPDVEVKLVPELLTEDNVDLAKGFDGADVYQQKDYTAEVLNKLADEGVKNISLRNVGVDNLDVPTVKARGLNISDVPAYSPNAIAELSVTQLMQLLRQTPMFNKKLAKQDFRWAPDIAKELNTMTVGVIGTGRIGRAAIDIFKGFGAKVIGYDVYRNAELEKEGMYVDTLDELYAQADVITLHVPALKDNYHMLNADAFSKMKDGAYILNFARGTLIDSEDLIKALDSGKVAGAALVTYEYETKIFNKDLEGQTIDDKVFMNLFNRDNVLITPHTAFYTETAVHNMVHVSMNSNKQFIETGKADTQVKFD val_MD_idx002815 val +d-mannose OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MSARLNNLLQHIAVKDKDSDTMRHLKQRMALASLANQFTVGKDHLKQLMLYMVHQMIEGLEGRESTLRMLPSYVYKTDPSKATGVFYALDLGGTNFRVLRVTCKEGRVADRVDAKFVIPQQALQGTAEDLFGFIAQSVKKMMEQKAPEDLNRTVPLGFTFSFPTEQKGVDHGFLIKWTKGFSTRGVEGKDVVELLQKALKRMEVKVKVVALCNDTVGTLITNYFFDPDTQVGVIIGTGSNACYFEDAYAVTKEPSVAARGTTQTPINMECGNFDSKYKFVLPVTAYDEAMDAVTPNRNFQTQEKMVSGMYLGEISRRMIAHLAELHCLPSALASKMAKPWSFETKFMGMISADRMPGLQFTRQVFQELFQVDVTDVADLHVIRDVCCLVRGRAAQISAMFCSAPLVKTRKEGRATVAIDGSVFEKTPSFRRLLQQNMNAILGPGCDVTTALARDGSGIGAAFISALVVNDK val_WT_idx002552 val +atp O=CC(=O)O MASHKLLVTPPKALLKPLSIPNQLLLGPGPSNLPPRIMAAGGLQMIGSMSKDMYQIMDEIKEGIQYVFQTRNPLTLVISGSGHCALEAALVNVLEPGDSFLVGANGIWGQRAVDIGERIGARVHPMTKDPGGHYTLQEVEEGLAQHKPVLLFLTHGESSTGVLQPLDGFGELCHRYKCLLLVDSVASLGGTPLYMDRQGIDILYSGSQKALNAPPGTSLISFSDKAKKKMYSRKTKPFSFYLDIKWLANFKGCDDQPRMYHHTIPVISLYSLRESLALIAEQGLENSWRQHREAAAYLHGRLQALGLQLFVKDPALRLPTVTTVAVPAGYDWRDIVSYVIDHFDIEIMGGLGPSTGKVLRIGLLGCNATRENVDRVTEALRAALQHCPKKKL val_WT_idx009393 val +nadh CCCCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MLRSCAARLRTLGALCLPPVGRRLPGSEPRPELRSFSSEEVILKDCSVPNPSWNKDLRLLFDQFMKKCEDGSWKRLPSYKRTPTEWIQDFKTHFLDPKLMKEEQMSQAQLFTRSFDDGLGFEYVMFYNDIEKRMVCLFQGGPYLEGPPGFIFGGAIATMIDATVGMCAMMAGGIVMTANLNINYKRPIPLCSVVMINSQLDKVEGRKFFVSCNVQSVDEKTLYSEATSLFIKLNPAKSLT val_MD_idx001703 val +nadph N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MLLPAPALRRALLSRPWTGAGLRWKHTSSLKVANEPVLAFTQGSPERDALQKALKDLKGRMEAIPCVVGDEEVWTSDVQYQVSPFNHGHKVAKFCYADKSLLNKAIEAALAARKEWDLKPIADRAQIFLKAADMLSGPRRAEILAKTMVGQGKTVIQAEIDAAAELIDFFRFNAKYAVELEGQQPISVPPSTNSTVYRGLEGFVAAISPFNFTAIGGNLAGAPALMGNVVLWKPSDTAMLASYAVYRILREAGLPPNIIQFVPADGPLFGDTVTSSEHLCGINFTGSVPTFKHLWKQVAQNLDRFHTFPRLAGECGGKNFHFVHRSADVESVVSGTLRSAFEYGGQKCSACSRLYVPHSLWPQIKGRLLEEHSRIKVGDPAEDFGTFFSAVIDAKSFARIKKWLEHARSSPSLTILAGGKCDDSVGYFVEPCIVESKDPQEPIMKEEIFGPVLSVYVYPDDKYKETLQLVDSTTSYGLTGAVFSQDKDVVQEATKVLRNAAGNFYINDKSTGSIVGQQPFGGARASGTNDKPGGPHYILRWTSPQVIKETHKPLGDWSYAYMQ val_WT_idx001587 val +myristoyl-coa OC1OC[C@@H](O)[C@H](O)[C@@H]1O MLKKSKVKEIQEKVYEALKKANIAITPEEKENIEVADFGLGDLENTGLQLLVYVNTDRYCAKELVLFPGQTCPEHRHPPVNGKPGKQETFRCRYGKVYLYVEGEKTENPHCRPPKGSEQYYTVWHEIELNPGEQYTIEPNTLHWFQAGEEGAIVSEFSSHSDDESDIFTDPRIKRIPEIED val_WT_idx013595 val +octane-1,8-diol Clc1cccc2[nH]ccc12 MLASGMLLVALLVCLTVMVLMSVWQQRKSKGKLPPGPTPLPFIGNYLQLNTEQMYNSLMKISERYGPVFTIHLGPRRVVVLCGHDAVREALVDQAEEFSGRGEQATFDWVFKGYGVVFSNGERAKQLRRFSIATLRDFGMGKRGIEERIQEEAGFLIDALRGTGGANIDPTFFLSRTVSNVISSIVFGDRFDYKDKEFLSLLRMMLGIFQFTSTSTGQLYEMFSSVMKHLPGPQQQAFQCLQGLEDFIAKKVEHNQRTLDPNSPRDFIDSFLIRMQEEEKNPNTEFYLKNLVMTTLQLFIGGTETVSTTLRYGFLLLMKHPEVEAKVHEEIDRVIGKNRQPKFEDRAKMPYMEAVIHEIQRFGDVIPMSLARRVKKDTKFRDFFLPKGTEVYPMLGSVLRDPSFFSNPQDFNPQHFLNEKGQFKKSDAFVPFSIGKRNCFGEGLARMELFLFFTTVMQNFRLKSSQSPKDIDVSPKHVGFATIPRNYTMSFLPR val_MD_idx000555 val +atp CO MGHPEEVDVIVCGGGPAGCVVAGRLAYADPTLKVMLIEGGANNRDDPWVYRPGIYVRNMQRNGINDKATFYTDTMASSYLRGRRSIVPCANILGGGSSINFQMYTRASASDWDDFKTEGWTCKDLLPLMKRLENYQKPCNNDTHGYDGPIAISNGGQIMPVAQDFLRAAHAIGVPYSDDIQDLTTAHGAEIWAKYINRHTGRRSDAATAYVHSVMDVQDNLFLRCNARVSRVLFDDNNKAVGVAYVPSRNRTHGGKLHETIVKARKMVVLSSGTLGTPQILERSGVGNGELLRQLGIKIVSDLPGVGEQYQDHYTTLSIYRVSNESITTDDFLRGVKDVQRELFTEWEVSPEKARLSSNAIDAGFKIRPTEEELKEMGPEFNELWNRYFKDKPDKPVMFGSIVAGAYADHTLLPPGKYITMFQYLEYPASRGKIHIKSQNPYVEPFFDSGFMNNKADFAPIRWSYKKTREVARRMDAFRGELTSHHPRFHPASPAACKDIDIETAKQIYPDGLTVGIHMGSWHQPSEPYKHDKVIEDIPYTEEDDKAIDDWVADHVETTWHSLGTCAMKPREQGGVVDKRLNVYGTQNLKCVDLSICPDNLGTNTYSSALLVGEKGADLIAEELGLKIKTPHAPVPHAPVPTGRPATQQVR val_WT_idx006088 val +gdp-l-galactose NCCc1ccc(O)c(O)c1 MSRFQSLLAFVVASLAAVAHAAIGPTADLTISNAEVSPDGFARQAVVVNNVTPGPLVAGNKGDRFQLNVIDNLTNHTMLKSTSIHWHGFFQKGTNWADGPAFVNQCPISSGHSFLYDFQVPDQAGTFWYHSHLSTQYCDGLRGPFVVYDPNDPHASLYDVDNDDTVITLADWYHTAAKLGPAFPLGADATLINGLGRSPSTTAADLAVINVTKGKRYRFRLVSLSCDPNHTFSIDGHDLTIIEVDSINSQPLVVDSIQIFAAQRYSFVLNADQDVGNYWIRANPNFGNVGFAGGINSAILRYDGADPVEPTTTQTTPTKPLNEVDLHPLATMAVPGSPVAGGVDTAINMAFNFNGTNFFINGASFVPPTVPVLLQIISGAQNAQDLLPSGSVYSLPSNADIEISFPATAAAPGAPHPFHLHGHAFAVVRSAGSTVYNYDNPIFRDVVSTGTPAAGDNVTIRFRTDNPGPWFLHCHIDFHLEAGFAVVFAEDIPDVASANPVPQAWSDLCPIYDALDVNDQ val_WT_idx006383 val +acetaldehyde CCC/C=C/C=O MAAKKVFGSAEASNLVTELRRSFDDGVTRGYEWRVTQLKKLMIICDNHEPEIVAALRDDLGKPELESSVYEVSLLRNSIKLALKQLKNWMAPEKAKTSLTTFPASAEIVSEPLGVVLVISAWNYPFLLSIDPVIGAISAGNAVVLKPSTLAPASSALLTKLLEQYLDPSAVRVVEGARTETSALLEQKWDKIFYTGSSKVGRVIMAAAAKHLTPVVLELGGKSPVVVDSDTDLKVTVRRIIVGKWGCNNGQACVSPDYILTTKEYAPKLIDAMKLELEKFYGKNPIESKDMSRIVNSNHFDRLSKLLDEKEVSDKIVYGGEKDRENLKIAPTILLDVPLDSLIMSEEIFGPLLPILTLNNLEESFDVIRSRPKPLAAYLFTHNKKLKERFAATVSAGGIVVNDIAVHLALHTLPFGGVGESGMGAYHGKFSFDAFSHKKAVLYRSLFGDSAVRYPPYSRGKLRLLKALVDSNIFDLFKVLLGLA val_MD_idx004016 val +adp O=C([O-])O MWNSRKVGVLGGGQLGRMLVESANRLNIQVNVLDADNSPAKQISAHDGHVTGSFKEREAVRQLAKTCDVVTAEIEHVDTYALEEVASEVKIEPSWQAIRTIQNKFNQKEHLRKYGIPMAEHRELVENTPAELAKVGEQLGYPLMLKSKTMAYDGRGNFRVNSQDDIPEALEALKDRPLYAEKWAYFKMELAVIVVKTKDEVLSYPTVETVQEDSICKLVYAPARNVSDAINQKAQELARKAVAAFDGKGVFGVEMFLLEDDSIMLCEIASKIHNSGHYTIEGCALSQFDAHLRAILDLPIPAQSLEIRQPSIMLNIIGGAAPDTHLQAAECALSIPNASIHLYSKGAAKPGRKMGHITVTAPTMHEAETHIQPLIDVVDRIRAQRTDIKTQPAPSGPSKPAPSVAVVMGSDSDLKTLVPGLKLLRDYFGIHPAVDITSAHRTPTFMAEYSAGAAARGIKVIIAAAGGAAHLPGMAAAHTALPVIGVPVKGSSLDGVDSLYSIVQMPRGVPVATVGINNSINAALLAARILGAFDPAIQRKVEAYAEQARAENMELKGTKMQELGWEKYFEQM val_MD_idx009317 val +p-nitrobenzaldehyde Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MEEKQILCVGLVVLDVISLVDKYPKEDSEIRCLSQRWQRGGNTSNSCTVLSLLGAPCAFMGSMAPGHVADFLVADFRRRGVDVSQVAWQSKGDTPSSCCIINNSNGNRTIVLHDTSLPDVSATDFEKVDLTQFKWIHIEGRNASEQVKMLQRIDAHNTRQPPEQKIRVSVEVEKPREELFQLFGYGDVVFVSKDVAKHLGFQSAEEALRGLYGRVRKGAVLVCAWAEEGADALGPDGKLLHSDAFPPPRVVDTLGAGDTFNASVIFSLSQGRSVQEALRFGCQVAGKKCGLQGFDGIV val_MD_idx001360 val +h2o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val_WT_idx003198 val +atp N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSVKTKEKEMAVTILYEQDVDPKVIQGLKVGIIGYGSQGHAHALNLMDSGVDVRVGLREGSSSWKTAEEAGLKVTDMDTAAEEADVIMVLVPDEIQPKVYQEHIAAHLKAGNTLAFAHGFNIHYGYIVPPEDVNVIMCAPKGPGHIVRRQFTEGSGVPDLACVQQDATGNAWDIVLSYCWGVGGARSGIIKATFAEETEEDLFGEQAVLCGGLVELVKAGFETLTEAGYPPELAYFECYHEMKMIVDLMYESGIHFMNYSISNTAEYGEYYAGPKVINEQSREAMKEILKRIQDGSFAQEFVDDCNNGHKRLLEQREAINTHPIETTGAQIRSMFSWIKKED val_WT_idx005684 val +n(omega)-(l-arginino)succinate O=C[C@H](O)COP(=O)(O)O MSKPQPIAAANWKCNGSQQSLSELIDLFNSTSINHDVQCVVASTFVHLAMTKERLSHPKFVIAAQNAIAKSGAFTGEVSLPILKDFGVNWIVLGHSERRAYYGETNEIVADKVAAAVASGFMVIACIGETLQERESGRTAVVVLTQIAAIAKKLKKADWAKVVIAYEPVWAIGTGKVLTPQQAQEAHALIRSWVSSKIGADVAGELRILYGGSVNGKNARTLYQQRDVNGFLVGGASLKPEFVDIIKATQ val_MD_idx008745 val +l-lysine C[C@H](O)[C@H](N)C(=O)O MIDLRSDTVTRPSRAMLEAMMAAPVGDDVYGDDPTVNALQDYAAELSGKEAAIFLPTGTQANLVALLSHCERGEEYIVGQAAHNYLFEAGGAAVLGSIQPQPIDAAADGTLPLDKVAMKIKPDDIHFARTKLLSLENTHNGKVLPREYLKEAWEFTRERNLALHVDGARIFNAVVAYGCELKEITQYCDSFTICLSKGLGTPVGSLLVGNRDYIKRAIRWRAMTGGGMRQSGILAAAGIYALKNNVARLQEDHDNAAWMAEQLREAGADVMRQDTNMLFVRVGEENAAALGEYMKARNVLINASPIVRLVTHLDVSREQLAEVAAHWRAFLAR val_MD_idx008086 val +mg2+ CCCCCC(O)=N[C@H]1CCOC1=O MTVKKLYFIPAGRCMLDHSSVNSALTPGKLLNLPVWCYLLETEEGPILVDTGMPESAVNNEGLFNGTFVEGQILPKMTEEDRIVNILKRVGYEPDDLLYIISSHLHWDHAGGNGAFTNTPIIVQRTEYEAALHREEYMKECILPHLNYKIIEGDYEVVPGVQLLYTPGHSPGHQSLFIETEQSGSVLLTIDASYTKENFEDEVPFAGFDPELALSSIKRLKEVVKKEKPIIFFGHDIEQEKSCRVFPEYI val_MD_idx006693 val +4-pyridoxate OC[C@H]1O[C@H](OC[C@H]2O[C@H](O[C@]3(CO)O[C@H](CO)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O MSSQAQQRAPAYAPRDTHAERLAAADREAAARRDSSTNWTWYPEYHLAPYMGWMNDPTGLVHFRDHYHVFYQYHPYSAEWGPMHWGHMTSEDLVHWQHEKVALAPGDACDRNGCFSGTAVVHEDRMYVFYTGHFALDAATPSNPDAIFEQQCVAVSSDGVNFEKLGAVVRPPPGYVHFRDPKVWQQDGRWWMVCGARDVTKDLGQLLLFTTEDLLKWDDTNWQVLGMTEDKNVFMWECPDYFTIGSREDMKLLLFCPQGKKASEYNYRNRFQNGYTVGQWMPGGPWTVQREFRELDRGHDFYAAQTFLAADGQRRMLMAWCNMWESPMPTKQYGWSGCLTLPRELSYNEATGQLCMLPARELVGLRTPEMMIVPSLLVENNSDAQILENCTAYELDIAFNMETSTAEKYGLWLGSGAELYVDAQSKRLVLNRHYPQHMLSGYRSCELPIGLLLQLHVFIDRSSIEVFVNNGEATFSSRVFPDEGDRALRVFSVNGTADMVGGTMWKLKATVRH val_WT_idx011244 val +alpha-d-glucose CC(=O)/C=C/c1c[nH]c2ccccc12 MPPAPPDQKPCHQLQPAPYRALSESILFGSVDEERWWHSTAPILSRLLISSNYDVDVQYKYLSLYRHLVLPALGPYPQRDPETGIIATQWRSGMVLTGLPIEFSNNVARALIRIGVDPVTADSGTAQDPFNTTRPKVYLETAARLLPGVDLTRFYEFETELVITKAEEAVLQANPDLFRSPWKSQILTAMDLQKSGTVLVKAYFYPQPKSAVTGRSTEDLLVNAIRKVDREGRFETQLANLQRYIERRRRGLHVPGVTADKPPATAADKAFDACSFFPHFLSTDLVEPGKSRVKFYASERHVNLQMVEDIWTFGGLRRDPDALRGLELLRHFWADIQMREGYYTMPRGFCELGKSSAGFEAPMMFHFHLDGSQSPFPDPQMYVCVFGMNSRKLVEGLTTFYRRVGWEEMASHYQGNFLANYPDEDFEKAAHLCAYVSFAYKNGGAYVTLYNHSFNPVGDVSFPN val_WT_idx009045 val +cortisone N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MALKVATVAGSAAKAVLGPALLCRPWEVLGAHEVPSRNIFSEQTIPPSAKYGGRHTVTMIPGDGIGPELMLHVKSVFRHACVPVDFEEVHVSSNADEEDIRNAIMAIRRNRVALKGNIETNHNLPPSHKSRNNILRTSLDLYANVIHCKSLPGVVTRHKDIDILIVRENTEGEYSSLEHESVAGVVESLKIITKAKSLRIAEYAFKLAQESGRKKVTAVHKANIMKLGDGLFLQCCREVAARYPQITFENMIVDNTTMQLVSRPQQFDVMVMPNLYGNIVNNVCAGLVGGPGLVAGANYGHVYAVFETATRNTGKSIANKNIANPTATLLASCMMLDHLKLHSYATSIRKAVLASMDNENMHTPDIGGQGTTSEAIQDVIRHIRVINGRAVEA val_WT_idx000779 val +methylglyoxal OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MTTLAIDIGGTKLAAALIGADGQIRDRRELPTPASQTPEALRDALSALVSPLQAHAQRVAIASTGIIRDGSLLALNPHNLGGLPHFPLVKTLEQLTNLPTIAINDAQAAAWAEFQALDGDITDMVFITVSTGVGGGVVSGCKLLTGPGGLAGHIGHTLADPHGPVCGCGRTGCVEAIASGRGIAAAAQGELAGADAKTIFTRAGQGDEQAQQLIHRSARTLARLIADIKATTDCQCVVVGGSVGLAEGYLALVETYLAQEPAAFHVDLLAAHYRHDAGLLGAALLAQGEKL val_MD_idx001384 val +2-oxopentanoate CCCCCl MSQKLLMSRRATFAAGTAGLVAVAAGVPVAGRAQSQPPLQLPISSEFPFAKRTVEVEGATIAYVDEGSGQPVLFLHGNPTSSYLWRNIIPYVVAAGYRAVAPDLIGMGDSAKPDIEYRLQDHVAYMDGFIDALGLDDMVLVIHDWGSVIGMRHARLNPDRVAAVAFMEALVPPALPMPSYEAMGPQLGPLFRDLRTADVGEKMVLDGNFFVETILPEMGVVRSLSEAEMAAYRAPFPTRQSRLPTLQWPREVPIGGEPAFAEAEVLKNGEWLMASPIPKLLFHAEPGALAPKPVVDYLSENVPNLEVRFVGAGTHFLQEDHPHLIGQGIADWLRRNKPHAS val_WT_idx012530 val +phosphoenolpyruvate N[C@@H](CCS)C(=O)O MPPVGGKKAKKGILERLNAGEIVIGDGGFVFALEKRGYVKAGPWTPEAAVEHPEAVRQLHREFLRAGSNVMQTFTFYASEDKLENRGNYVLEKISGQEVNEAACDIARQVADEGDALVAGGVSQTPSYLSCKSETEVKKVFLQQLEVFMKKNVDFLIAEYFEHVEEAVWAVETLIASGKPVAATMCIGPEGDLHGVPPGECAVRLVKAGASIIGVNCHFDPTISLKTVKLMKEGLEAARLKAHLMSQPLAYHTPDCNKQGFIDLPEFPFGLEPRVATRWDIQKYAREAYNLGVRYIGGCCGFEPYHIRAIAEELAPERGFLPPASEKHGSWGSGLDMHTKPWVRARARKEYWENLRIASGRPYNPSMSKPDGWGVTKGTAELMQQKEATTEQQLKELFEKQKFKSQ val_WT_idx008137 val +l-malate CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSSCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MGENMKKKVVIIGGGAAGMSAASRVKRLKPEWDVKVFEATEWVSHAPCGIPYVVEGLSTPDKLMYYPPEVFIKKRGIDLHLNAEVIEVDTGYVRVRENGGEKSYEWDYLVFANGASPQVPAIEGVNLKGVFTADLPPDALAIREYMEKYKVENVVIIGGGYIGIEMAEAFAAQGKNVTMIVRGERVLRRSFDKEVTDILEEKLKKHVNLRLQEITMKIEGEERVEKVVTDAGEYKAELVILATGIKPNIELAKQLGVRIGETGAIWTNEKMQTSVENVYAAGDVAETRHVITGRRVWVPLAPAGNKMGYVAGSNIAGKELHFPGVLGTAVTKFMDVEIGKTGLTEMEALKEGYDVRTAFIKASTRPHYYPGGREIWLKGVVDNETNRLLGVQVVGSDILPRIDTAAAMLMAGFTTKDAFFTDLAYAPPFAPVWDPLIVLARVLKF val_WT_idx001984 val +linoleate O=C(O)[C@H](O)COP(=O)(O)O MAKVSLEKDKIKFLLVEGVHQKALESLRAAGYTNIEFHKGALDDEQLKESIRDAHFIGLRSRTHLTEDVINAAEKLVAIGCFCIGTNQVDLDAAAKRGIPVFNAPFSNTRSVAELVIGELLLLLRGVPEANAKAHRGVWNKLAAGSFEARGKKLGIIGYGHIGTQLGILAESLGMYVYFYDIENKLPLGNATQVQHLSDLLNMSDVVSLHVPENPSTKNMMGAKEISLMKPGSLLINASRGTVVDIPALCDALASKHLAGAAIDVFPTEPATNSDPFTSPLCEFDNVLLTPHIGGSTQEAQENIGLEVAGKLIKYSANGSTLSAVNFPEVSLPLHGGRRLMHIHENRPGVLTALNKIFAEQGVNIAAQYLQTSAQMGYVVIDIEADEDVAEKALQAMKAIPGTIRARLLY val_MD_idx003273 val +benzaldehyde OO MFYHIKELQYEAKPSKPDPLYAKKLQEVLGGQYGEISVMMQYLFQGFNCRADQKYKDLLHDIGTEEIGHVEMPATMIARLLDNAPVKEQEEAYQSDPALAAVMGGMNPQHAIVAGLGAMAADSQGYPWNAKYIIASGNLMADFRANLNAESQGRLQVTRLYEMTDDRGVKDMLSFLIARDTYHQNMWLAAIKELEEREGDVVVPTTFPRSLEKQQVSYDLFNFSRGEESKEGRWAHGRSMDGKGEFRYISAPVVFGSAPKLKPAPKELYNTPKKGE val_WT_idx001180 val +adp CC(O)=N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O MATESPATRRVQVAEHPRLLKLKEMFNSKFGSIPKFYVRAPGRVNIIGEHIDYCGYSVLPMAVEQDVLIAVEPVKTYALQLANTNPLYPDFSTSANNIQIDKTKPLWHNYFLCGLKGIQEHFGLSNLTGMNCLVDGNIPPSSGLSSSSALVCCAGLVTLTVLGRNLSKVELAEICAKSERYIGTEGGGMDQSISFLAEEGTAKLIEFSPLRATDVKLPSGAVFVIANSCVEMNKAATSHFNIRVMECRLAAKLLAKYKSLQWDKVLRLEEVQAKLGISLEEMLLVTEDALHPEPYNPEEICRCLGISLEELRTQILSPNTQDVLIFKLYQRAKHVYSEAARVLQFKKICEEAPENMVQLLGELMNQSHMSCRDMYECSCPELDQLVDICRKFGAQGSRLTGAGWGGCTVSMVPADKLPSFLANVHKAYYQRSDGSLAPEKQSLAATKPGGGALVLLEA val_MD_idx005970 val +nad+ Nc1ncnc2c1nc([O-])n2[C@@H]1O[C@H](COP(=O)([O-])OP(=O)(O)OP(=O)([O-])[O-])[C@@H](O)[C@H]1O MGASRLYTLVLVLQPQRVLLGMKKRGFGAGRWNGFGGKVQEGETIEDGARRELQEESGLTVDALHKVGQIVFEFVGEPELMDVHVFCTDSIQGTPVESDEMRPCWFQLDQIPFKDMWPDDSYWFPLLLQKKKFHGYFKFQGQDTILDYTLREVDTV val_WT_idx003883 val +nad+ O=C(O[C@@H]1Cc2c(O)cc(O)cc2O[C@H]1c1ccc(O)c(O)c1)c1cc(O)c(O)c(O)c1 MRSALNILAGAATLTVAQAASLSDVCTNSHVKSALPSIDLINGLVIDPSSITTNAVYNASTPGGDYFPAASAYDFCNVTLTYAHPGRNDRVHLKLWMPAPDQFQNRWLSTGGGGFAINHDEQQLPGGVQYGAAAGITDGGFGSFYTQFDQVFLLANGTINYEALYMFGYQAHHELSVIGKALTKNFYGTGDAKLYAYWQGCSEGGREGFSQVQRFQEFDGAVIGAPALRYGQQQANHLYGNLVEHTLKYYPPPCELEKIVNLTITACDRLDGRSDGVVSRTDLCKLHFNINSTIGAPYSCPASTTTTGTTPAQNGTVSALGAAAARKMLDGLRTLDSRRAYIFYQPSATFDDAQTKYNPETKQFELEVSAYAAEWIPRFLQLQNYTLSSLENVTYDTLKDWMELGWQRYEDVLQTTWPDLTPFQSAGGKVLHYHGESDPSIPAGSSVHYHESVRKTMYPNMSFNESNQALNEWNRLFLVPGAAHCASSTDQPNGPFPQATLKTLIEWVENSIVPETLNGTVLDGDHKGEQQQICAWPLRPLWTENGTVMNCVYDQASLDTWDYEFDAYRIPLY val_WT_idx010428 val +cefuroxime C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2[C@@H](O)C[C@@]2(C)[C@H]1CC[C@]2(O)C(=O)CO MTDQNNITVDLVVVGSGTGMAAALAAHELGMSTLIVEKSAYVGGSTARSGGAFWLPGSSILKDAGSADTPAKARTYLEALVGDDVSPERARTFIDQIPATIDMLRRTTPMKFMWAKGYSDYHPERPGGSAVGRTCECRPFDTAVLGPELARLRPGVMKSSFPMPVTGADYRWLNLMARTPRKSWPRIMLRAMQGVGGLALRRRYAAGGQALAAGMFAGVLQAGIPVWTDSTVTELITDGGRVTGARVLREGSAVTVTARRGIVLATGGFDHEMNWRRKFQSELLGEHLSLGAESNTGDGIRLAQDLGAGTGLMDQAWWFPAFAPLPGGDPTVMLAERSLPGCLLVDQTGERFINEATDYMSFGQQLLRREHAGNPVETMWMIFDQRYRNSYLLAAELFPRMPIPQSWYDAGIAHRGTDAEALGRQIGFDPATLVATIERFNGLADAGVDADFQRGASAYDRYYGDPTITPNPNLRPLDPGPLYAVKVVLSDLGTCGGVLCDVNGRVLREDGVPIDGLYAIGNTAANAFGKTYPGAGATIAQGLVYGHVAAQHAAGHT val_WT_idx007457 val +dihydrolipoamide N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MTRAEVGLVWAQSTSGVIGRGGDIPWSVPEDFTRFKEVTMGHTVIMGRRTWESLPAKVRPLPGRRNVVVSRRPDFVAEGARVAGSLEAALAYAGSDPAPWVIGGAQIYLLALPHATRCEVTEIEIDLRRDDDDALAPALDDSWVGETGEWLASRSGLRYRFHSYRRDPRSSVRGCSPSRPS val_MD_idx004679 val +udp-alpha-d-glucose CCC(=O)[O-] MQFEPLFNPKSVAVIGASDRKESVGYAVMNNMIKGGYKGNLYPVGRKPELFGKKCYAKIGQIEEKVDLAVIAIPAKFVPGVCIECGEAGVKGLIIITAGFAEAGEEGKKMCIEIQATCQKYNMRMIGPNCLGIINPRDGVNASFASVMPEAGGVAFISQSGALCTAILDWAANQHVGFSYFVSIGSSIDTDYADLFEFFAKDPKVTSILMYIESIKDAKKFVLRAREFAADKPIILLKAGKSSEGAAAAMSHTGSLAGNDAVYDAVFDRCGCIRVDSICDLWDCAHVLATQNIPQNNRLCIITNAGGPGVISTDRLVSVHGHLAKLSESTMNELNAFLSPFWSHSNPVDVLGDATAGVYQKTLDIVIKDPQIDGVVVVLTPQAMTDPVAVAKSLVEHGPYQKPVLASWMGQSEVEAGVKILEEGKIPNFETPERAVTAFGYIMRHPDIAAKLKEIPKYLDVQVDYEGAKKLIADVVADGRTTFTEYEGKMMFSKYGIPIKGMAKASTEDEAVAEAMKIGTPVVMKILSPDIMHKTDVGGVKVKLTTEEEIRKAYRDIMTSVKEKKPEARIHGVLLEKMVGFKYECIIGCKKDPLFGPVIVFGMGGVTVELYKDTNIALPPIGLQEADRLIDGTKISKLLRGYRGMPACDVEGLKKILVQFSKMIMDFPEISEVDINPLAVSYEEFLVLDAKIVLDKNMIGKEVPKYSHLVIQP val_WT_idx013916 val +adenine C[C@@H](N)C(=O)O MSANDRRDRRVRVAVVFGGRSNEHAISCVSAGSILRNLDSRRFDVIAVGITPAGSWVLTDANPDALTITNRELPQVKSGSGTELALPADPRRGGQLVSLPPGAGEVLESVDVVFPVLHGPYGEDGTIQGLLELAGVPYVGAGVLASAVGMDKEFTKKLLAADGLPVGAYAVLRPPRSTLHRQECERLGLPVFVKPARGGSSIGVSRVSSWDQLPAAVARARRHDPKVIVEAAISGRELECGVLEMPDGTLEASTLGEIRVAGVRGREDSFYDFATKYLDDAAELDVPAKVDDQVAEAIRQLAIRAFAAIDCRGLARVDFFLTDDGPVINEINTMPGFTTISMYPRMWAASGVDYPTLLATMIETTLARGVGLH val_WT_idx014095 val +4-methyl-2-oxopentanoate CSC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O MDNLLRHLKISKEQITPVVLVVGDPGRVDKIKVVCDSYVDLAYNREYKSVECHYKGQKFLCVSHGVGSAGCAICFEELCQNGAKVIIRAGSCGSLQPDLIKRGDICICNAAVREDRVSHLLIHGDFPAVGDFDVYDTLNKCAQELNVPVFNGISVSSDMFYPNKIIPSRLEDYSKANAAVVEMELATLMVIGTLRKVKTGGILIVDGCPFKWDEGDFDNNLVPHQLENMIKIALGACAKLATKYA val_MD_idx005462 val +reduced glutathione O=C(O)[C@@H](CO)OP(=O)(O)O MAMQKIFAREILDSRGNPTVEVDLHTAKGRFRAAVPSGASTGIYEALELRDGDKSRYLGKGVLKAVEHINKTLGPALLEKKLSVVDQEKVDKFMIELDGTENKSKFGANAILGVSLAVCKAGAAEKGVPLYRHIADLAGNHDLVLPVPAFNVINGGSHAGNKLAMQEFMILPVGASSFREAMRIGAEVYHHLKGVIKAKYGKDATNVGDEGGFAPNILENNEALELLKTAIQAAGYPDKVVIGMDVAASEFHRNGKYDLDFKSPDDPARHITGQKLGELYKSFIKNYPVVSIEDPFDQDDWATWTSFLSGVDIQIVGDDLTVTNPKRIAQAVEKKACNCLLLKVNQIGSVTESIQACKLAQSNGWGVMVSHRSGETEDTFIADLVVGLCTGQIKTGAPCRSERLAKYNQLMRIEEALGDKAVFAGRKFRNPKAK val_WT_idx004113 val +nadh O=C(O)[C@H]1NCC[C@@H]1O MRWKRTLQLLDVHCEGEIGRVVTGGAPKIPGNTVAEQLHWMNTDPQGEALRRFLTLEPRGTPMGSVDLLLPPKHPDAHAAFVILQPDQAHASSGSNSICATTALLESGMVEMQEPETVIILETAAGLVKATATCRDGRCEKVKLTMVPSFVHELDVSIDTPEWGRVTMDISYGGIFYALVDVRQIGLTIEKANAAKLVAAGMTLKDLVNREMTVVHPEIPAISGVAYVMFRDVDADGSIRTCTTMWPGRADRSPCGTGNSANLATLYARGKVKVGDEYKSRSIIGSEFDVGLSAVTEVAGRPAVIPTIAGRGFTFGLHQVGLDPFDPLGDGFAMTDVWGPEAGNI val_WT_idx004321 val +17alpha-hydroxyprogesterone CC(C)N1CC(O)=NC1=O MSLLIRGATVITYDERYRADVLCAGGLIRAIGTGLDVPAGTEVLDGSGQYLMPGGIDPHTHMQLPFMGTVASEDFFSGTAAGLAGGTTSIIDFVIPNPQQSLMEAFHQWRGWAEKSASDYGFHVAITWWSEQVREEMAELVSHHGINSFKHFMAYKNAIMAADDTLVASFERCLELGAVPTVHAENGELVYHLQRKLMAQGITGPEAHPLSRPSQVEGEAASRAIRIAETIGTPLYLVHVSTKEALDEITYARGKGQPVYGEVLAGHLLLDDSVYQHPDWHTAAGYVMSPPFRPRGHQEALWHGLQSGNLHTTATDHCCFCAEQKAAGRDDFSKIPNGTAGIEDRMALLWHEGVNTGRLSMQEFVALTSTNTAKIFNLYPRKGAIRVGADADLVLWDPEGTRTISAKTHHQKVDFNIFEGKTVRGVPSHTISQGKLVWADGDLRAERGAGRYVERPAYPSVFEQLSKRAEHSRPTAVKR val_WT_idx011768 val +phosphate CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CC(=O)O MLVLVAPGQGAQTPGFLTDWLALPGAADRVAAWSDAIGLDLAHFGTKADADEIRDTSVAQPLLVAAGILSAAALGTQTSVADATGPGFTPGAVAGHSVGEITAAVFAGVLDDTAALSLVRRKGLAMAEAAAVTETGMSALLGGDPEVSVAHLERLGLTPANVNGAGQIVAAGTMEQLAALNEDKPEGVRKVVPLKVAGAFHTRHMAPAVDKLAEAAKALTPADPKVTYVSNKDGRAVASGTEVLDRLVGQVANPVRWDLCMETFKELGVTAIIEVCPGGTLTGLAKRALPGVKTLALKTPDDLDAARELVAEHTQA val_MD_idx005099 val +l-tryptophan CCCCCCCCCCCCCCCC MTKKIHINAFEMNCVGHIAHGLWRHPENQRHRYTDLNYWTELAQLLEKGKFDALFLADVVGIYDVYRQSRDTAVREAVQIPVNDPLMLISAMAYVTKHLAFAVTFSTTYEHPYGHARRMSTLDHLTKGRIAWNVVTSHLPSADKNNGIKKILEHDERYDLADEYLEVCYKLWEGSWEDNAVIRDIENNIYTDPSKVHEINHSGKYFEVPGPHLCEPSPQRTPVIYQAGMSERGREFAAKHAECVFLGGKDVETLKFFVDDIRKRAKKYGRNPDHIKMFAGICVIVGKTHDEAMEKLNSFQKYWSLEGHLAHYGGGTGYDLSKYSSNDYIGSISVGEIINNMSKLDGKWFKLSVGTPKKVADEMQYLVEEAGIDGFILVQYVSPGTFVDFIELVVPELQKRGLYRVDYEEGTYREKLFGKGNYRLPDDHIAARYRNISSNV val_MD_idx003745 val +l-serine C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MSPERSQEESPEGDTERTERKPMVKDAFKDISIYFTKEEWAEMGDWEKTRYRNVKMNYNALITVGLRATRPAFMCHRRQAIKLQVDDTEDSDEEWTPRQQVKPPWMAFRGEQSKHQKGMPKASFNNESSLRELSGTPNLLNTSDSEQAQKPVSPPGEASTSGQHSRLKLELRRKETEGKMYSLRERKGHAYKEISEPQDDDYLYCEMCQNFFIDSCAAHGPPTFVKDSAVDKGHPNRSALSLPPGLRIGPSGIPQAGLGVWNEASDLPLGLHFGPYEGRITEDEEAANNGYSWLITKGRNCYEYVDGKDKSWANWMRYVNCARDDEEQNLVAFQYHRQIFYRTCRVIRPGCELLVWYGDEYGQELGIRSSIEPAESLGQAVNCWSGMGMSMARNWASSGAASGRKSSWQGENQSQRSIHVPHAVWPFQVKNFSVNMWNAITPLRTSQDHLQENFSNQRIPAQGIRIRSGNILIHAAVMTKPKVKRSKKGPNS val_MD_idx004893 val +l-arginine O=C1c2ccc(S(=O)(=O)O)cc2C(=O)c2ccc(S(=O)(=O)O)cc21 MSKVLVLKSSILAGYSQSNQLSDYFVEQWREKHSADEITVRDLAANPIPVLDGELVGALRPSDAPLTPRQQEALALSDELIAELKAHDVIVIAAPMYNFNISTQLKNYFDLVARAGVTFRYTENGPEGLVTGKKAIVITSRGGIHKDGPTDLVTPYLSTFLGFIGITDVKFVFAEGIAYGPEMAAKAQSDAKAAIDSIVSA val_WT_idx007888 val +nad+ N[C@@H](CO)C(=O)O MVPFSLLRTTRPLQRCGQLVCMAARAQHSEVAQKQAGEAAGGWTGQESLSDSDPEIWELLQREKDRQCRGLELIASENFCSRAALEALGSCLNNKYSEGYPGKRYYGGAEVVDEIELLCQRRALEAFDLDPAQWGVNVQPYSGSPANLAAYTALLQPHDRIMGLDLPDGGHLTHGYMSDVKRISATSIFFESMPYKLNPQTGLIDYDQLALTARLFRPRLIIAGTSAYARLIDYARMREVCDEVKAHLLADMAHISGLVAAKVIPSPFKYADIVTTTTHKTLRGARSGLIFYRKGVRTVDPKTGQEIPYTFEDRINFAVFPSLQGGPHNHAIAAVAVALKQACTPMFREYSLQVLRNAQAMADALLKRGYSLVSGGTDTHLVLVDLRPKGLDGARAERVLELVSITANKNTCPGDRSAITPGGLRLGAPALTSRQFREDDFRRVVDFIDEGVNIGLEVKRKTAKLQDFKSFLLKDPETSQRLANLRQQVEQFARGFPMPGFDER val_WT_idx002108 val +glycerone phosphate O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MKSKKILIVGAGFSGAVIGRQLAEKGHQVHIIDQRDHIGGNSYDARDSETNVMVHVYGPHIFHTDNETVWNYVNKHAEMMPYVNRVKATVNGQVFSLPINLHTINQFFSKTCSPDEARALIAEKGDSTIADPQTFEEQALRFIGKELYEAFFKGYTIKQWGMQPSELPASILKRLPVRFNYDDNYFNHKFQGMPKCGYTQMIKSILNHENIKVDLQREFIVEERTHYDHVFYSGPLDAFYGYQYGRLGYRTLDFKKFTYQGDYQGCAVMNYCSVDVPYTRITEHKYFSPWEQHDGSVCYKEYSRACEENDIPYYPIRQMGEMALLEKYLSLAENETNITFVGRLGTYRYLAMDVTIAEALKTAEVYLNSLTENQPMPVFTVSVR val_MD_idx008972 val +d-glyceraldehyde 3-phosphate O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@@H]([C@H](O)CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MTHPDISVDVLVIGAGPTGLGAAKRLNQIDGPSWMIVDSNETPGGLASTDVTPEGFLYDVGGHVIFSHYKYFDDCLDEALPKEDDWYTHQRISYVRCQGQWVPYPFANNISMLPKEEQVKCIDGMIDAALEARVANTKPKTFDEWIVRMMGTGIADLFMRPYNFKVWAVPTTKMQCAWLGERVAAPNLKAVTTNVILGKTAGNWGPNATFRFPARGGTGGIWIAVANTLPKEKTRFGEKGKVTKVNANNKTVTLQDGTTIGYKKLVSTMAVDFLAEAMNDQELVGLTKQLFYSSTHVIGVGVRGSRPERIGDKCWLYFPEDNCPFYRATIFSNYSPYNQPEASKKLPTMQLADGSRPQSTEAKEGPYWSIMLEVSESSMKPVNQETILADCIQGLVNTEMLKPTDEIVSTYHRRFDHGYPTPTLEREGALTQILPKLQDKDIWSRGRFGSWRYEVGNQDHSFMLGVEAVDNIVNGAVELTLNYPDFVNGRQNTERRLVDGAQVFAKSKAQ val_MD_idx008961 val +phenyl-beta-d-galactopyranoside OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@H]1O MFAFYFLTACISLKGVFGVSPSYNGLGLTPQMGWDNWNTFACDVSEQLLLDTADRISDLGLKDMGYKYIILDDCWSSGRDSDGFLVADEQKFPNGMGHVADHLHNNSFLFGMYSSAGEYTCAGYPGSLGREEEDAQFFANNRVDYLKYDNCYNKGQFGTPEISYHRYKAMSDALNKTGRPIFYSLCNWGQDLTFYWGSGIANSWRMSGDVTAEFTRPDSRCPCDGDEYDCKYAGFHCSIMNILNKAAPMGANAGVGGWNDLDNLEVGVGNLTDDEEKAHFSMWAMVKSPLIIGANVNNLKASSYSIYSQASVIAINQDSNGIPATRVWRYYVSDTDEYGQGEIQMWSGPLDNGDQVVALLNGGSVSRPMNTTLEEIFFDSNLGSKKLTSTWDIYDLWANRVDNSTASAILGRNKTATGILYNATEQSYKDGLSKNDTRLFGQKIGSLSPNAILNTTVPAHGIAFYRLRPSS val_MD_idx006971 val +l-phenylalanine CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C MLLLGLLLLLPLLAGARLLWNWWKLRSLHLPPLAPGFLHLLQPDLPIYLLGLTQKFGPIYRLHLGLQDVVVLNSKRTIEEAMVKKWADFAGRPEPLTYKLVSRNYPDLSLGDYSLLWKAHKKLTRSALLLGIRDSMEPVVEQLTQEFCERMRAQPGTPVAIEEEFSLLTCSIICYLTFGDKIKDDNLMPAYYKCIQEVLKTWSHWSIQIVDVIPFLRFFPNPGLRRLKQAIEKRDHIVEMQLRQHKESLVAGQWRDMMDYMLQGVAQPSMEEGSGQLLEGHVHMAAVDLLIGGTETTANTLSWAVVFLLHHPEIQQRLQEELDHELGPGASSSRVPYKDRARLPLLNATIAEVLRLRPVVPLALPHRTTRPSSISGYDIPEGTVIIPNLQGAHLDETVWERPHEFWPDCFLEPGKNSRALAFGCGARVCLGEPLARLELFVVLTRLLQAFTLLPSGDALPSLQPLPHCSVILKMQPFQVRLQPRGMGAHSPGQSQ val_MD_idx003726 val +zn2+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MGEIESYCNKELGPLPTKAPTLSKNVLDLFSLKGKVASVTGSSGGIGWAVAEAYAQAGADVAIWYNSHPADEKAEHLQKTYGVHSKAYKCNISDPKSVEETISQQEKDFGTIDVFVANAGVTWTQGPEIDVDNYDSWNKIISVDLNGVYYCSHNIGKIFKKNGKGSLIITSSISGKIVNIPQLQAPYNTAKAACTHLAKSLAIEWAPFARVNTISPGYIDTDITDFASKDMKAKWWQLTPLGREGLTQELVGGYLYLASNASTFTTGSDVVIDGGYTCP val_WT_idx004963 val +nadph CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)OC1OC(=O)c2ccccc21 MRSTLLAFALAVALPAAHTSAAEVPLPQLRAYTVDASWLQPMAPLQIADHTWQIGTEDLTALLVQTPDGAVLLDGGMPQMASHLLDNMKARGVTPRDLRLILLSHAHADHAGPVAELKRRTGAKVAANAESAVLLARGGSDDLHFGDGITYPPANADRIVMDGEVITVGGIVFTAHFMAGHTPGSTAWTWTDTRNGKPVRIAYADSLSAPGYQLQGNPRYPHLIEDYRRSFATVRALPCDVLLTPHPGASNWDYAAGARAGAKALTCKAYADAAEQKFDGQLAKETAGAR val_WT_idx003676 val +h2o2 [Mg+2] MAAPPQPVTHLIFDMDGLLLDTERLYSVVFQEICNRYDKKYSWDVKSLVMGKKALEAAQIIIDVLQLPMSKEELVEESQTKLKEVFPTAALMPGAEKLIIHLRKHGIPFALATSSGSASFDMKTSRHKEFFSLFSHIVLGDDPEVQHGKPDPDIFLACAKRFSPPPAMEKCLVFEDAPNGVEAALAAGMQVVMVPDGNLSRDLTTKATLVLNSLQDFQPELFGLPSYE val_WT_idx003123 val +bifenthrin Cn1cc(C[C@@H](N)C(=O)O)c2ccccc21 MAHAMENSWTISKEYHIDEEVGFALPNPQENLPDFYNDWMFIAKHLPDLIESGQLRERVEKLNMLSIDHLTDHKSQRLARLVLGCITMAYVWGKGHGDVRKVLPRNIAVPYCQLSKKLELPPILVYADCVLANWKKKDPNKPLTYENMDVLFSFRDGDCSKGFFLVSLLVEIAAASAIKVIPTVFKAMQMQERDTLLKALLEIASCLEKALQVFHQIHDHVNPKAFFSVLRIYLSGWKGNPQLSDGLVYEGFWEDPKEFAGGSAGQSSVFQCFDVLLGIQQTAGGGHAAQFLQDMRRYMPPAHRNFLCSLESNPSVREFVLSKGDAGLREAYDACVKALVSLRSYHLQIVTKYILIPASQQPKENKTSEDPSKLEAKGTGGTDLMNFLKTVRSTTEKSLLKEG val_WT_idx006593 val +2-oxopentanoate O=P(O)(O)OC[C@H](O)CO MSILPSSSPTLFFSTANPRVSVSLSLTSTVSTSSSVRSRSIFRHFPYLAFSRAANAAAETFEGKKWSSSSATQPISGSELGYSHTFIDALSEQDLLSVIQREVEAGALPKHIAHSMEELYQNYKNAVFQSGNPCAEDTVLSNMRVAFDRMFLDVKEPFEFSPYHEAIREPFNYYMFGQNYIRPLINFRESYVGNVSLFSEMEEQLKQGENVILISNHQSEADPAVIALLLETTNPYISENIIYVAGDRVITDPLCKPFSMGRNLLCVYSKKHMNDVPELADMKRRANTRSLKEMALLLRGGSKIIWIAPSGGRDRPDPVTNQWFPAPFDASSLDNMRRLVDHAGVVGHIYPLAILCHDIMPPPPQVEKEIGEKRLISFHGTGISVAPEVDFQNATASCGSPEEAKAVYSQALYDSVCEQYNVLQSAINGAKGLEASTSSVSLSQPVD val_WT_idx008211 val +nad+ O=C([O-])/C=C/C(=O)[O-] MSLIRCTTSKALKFRQLLKMAARTSVTTPVSREPFSIEDHSLHFKIERYWAAGMIPLIPTAYFIHTPAMDAVLTVAIVLHVHWGIAGVVSDYARPFVIGDTLARVARASVYIITVILLASLLHFNNSDVGLTKAFEMVWSL val_WT_idx001672 val +3-isopropylmalate CCC(=O)Oc1ccc([N+](=O)[O-])cc1 MEICTKGSRKHLTSRASEPSYNVPENQYVLYVVSSTLSIVKQLVKVAESKKSRFSGAIEKLNERLDSLKDYRIINRDLVVKDLERLKKRFDTEVINAELSEQLAKINVNLSRSYSEKGYLRLEKATGSENEWWAKIKPSQNDDWQQFEPDGYTIFSSRDHYASLFKSYSDYEIEAKIPLPLRRGKAVVLYPEYISRICVLPESRSIQREQENFTKLRDKGIALSKKDWQAKLTTDELAEQEKERATINKRLGYFATEHEKVGIVHKALEPKLKPFQQIEKEWRQCKVKSKSTFPNSMTFVQNPAYQAVHSGFKKLKEQIGLADEDILLSLEKIEAIGLVNMPLLYERWCLLQIIKVLTQAFRYQPEDNWKRKLIANIQGNEEQISIQFFNPSVSRAITLQYEPFLANGKRPDFVLDVEAITKSGNQISKRLVVDAKYYSAAYLKQRGGIGGVIHELYNGKDYSECQENSVFVLHPVLDAVEKVVSPQEWAKDSYLGELSMFDWEPAHHQRQATNYGAVCANPMKSQRYLDEIQRMLGMFLQYGIEDNTSFRGASDDTHAVNFCVSCGSEKVVDVTKSMSSNNQKRWYRCNECTHFTVYTHCGTCNTRLIKNGEYWTYLSLMPMSSINIKCPNCESPV val_WT_idx010324 val +alpha-oxo-benzeneacetic acid O=C(O)/C=C(/CCC(=O)O)C(=O)O MIIKGRAHKFGDDVDTDAIIPGPYLKTTDPYELASHCMAGIDENFPKKVKEGDVIVAGENFGCGSSREQAVIAIKYCGIKAVIAKSFARIFYRNAINVGLIPIIANTDEIKDGDIVEIDLDKEEIVITNKNKTIKCETPKGLEREILAAGGLVNYLKKRKLIQSKKGVKT val_MD_idx008215 val +alpha-d-glucose OC1=N[C@@H](Cc2c[nH]c3ccccc23)C(O)=Nc2ccccc21 MANRVSNDPDAVSQNEVQAAKRPDIAQNTDNVDSTPYRILTQFLTFPDEAQKGWWEDSGSLLSRLLQVARYDVHDQYATLLFLYKHLIPFMGPYPQRRRCVFEPYGAPIEYSINFQENKKEILRIVLDLVSIPYCTKDNPSHLDCVAAFESTLGQISPKVYNRDLYKHFADDLLPTKKDDEELTLHEMITDSNSLPAVALWGFVLEEGGDVTIKGYINPQPNAKAVGASPRERLNESLQKLDSMVDYSDSLKLVREYTMEGSWHTGDQLVSWDYGPPEVSRIKMYGAAPENVSPATIRDVWTLGGRVDKETSRKGLELAIKLWELIHMQMESPPMDRKREFLMHGMLWHYEVWPGAQYPVPKIYLPAAGTNDGRVAETISKFFYSLGWKERAESYPQMLKDIFPDVDLSQSSRLQTWISFSYTEQGGAYSTVYYQAATRSTEFLAE val_WT_idx009047 val +2-hexanol CCCCCS(=O)(=O)[O-] MSERLSITPLGPYIGAQISGADLTRPLSDNQFEQLYHAVLRHQVVFLRDQAITPQQQRALAQRFGELHIHPVYPHAEGVDEIIVLDTHNDNPPDNDAWHTDVTFIETPPAGAILAAKELPSTGGDTLWTSGIAAYEALSVPFRQLLSGLRAEHDFRKSFPEYKYRKTEEEHQRWREAVAKNPPLLHPVVRTHPVSGKQALFVNEGFTTRIVDVSEKESEALLSFLFAHITKPEFQVRWRWQPNDIAIWDNRVTQHYANADYLPQRRIMHRATILGDKPFYRAG val_MD_idx000517 val +maltotriose O/N=C/Cc1c[nH]c2ccccc12 MALLTLFNQIWQEGQLQSSTSSFNIFLVPILCLSIFILFSLTRSSSPSEKNRKLKLPPSPPRLPWIGNLHQLGSFPHRSLRALSKKYGDVMFMHFGKVPTLIVSSAEMAKDVMKTQDIVFCSRPQTTAPSILFYDGHDIAFAPYGEYWRQVRRICVLELLSLKRVHQFQYARVEEVAELVSKIRKASASANGAPINLGELLVSTSNNIICRCILGQKFEDKEDNWFGETTKELMTQVMSFSFGDFFPSLKWIDRARGYLAYLKSIWLEFDKFFDKLIDEHKAAQKEGKPRKKDIVDILLDVQNDGSLDFELTTSNVKAILQDMFVGGSDTSWTAAIWLMSELSQNPRVMKKVQEEVRRVAGKRGYVEESDINEMKYLTCVIKENLRLHPPAPLLLPREAMSDVKLGGFDIPAKTQVFVNAYAVQRDPKVWDKPDEFMPERFEENNVGFVGQDFELIPFGAGRRVCPGLAFGVASAQYVLANMLYWFDWKLPSGGSKLAETLDMSEVYGLTVHKKSPLYLVPTPYSP val_WT_idx006886 val +isomaltotriose CC(O)=N[C@H]1[C@H](Oc2ccc3c(C)cc(=O)oc3c2)O[C@H](CO)[C@@H](O)[C@@H]1O MWSRRIPLFIFGVLVLILSVAAEDVVWRWSCDNGKCVKLKNDPRSSEPALSLEACKMFCNEYGLLWPRPTGEADLGNFLSKINLNSIEVKILKKGATDDLMEAAAKRFKEQVSLAIPRGSTPKLTGKAVDVYLVNENPNEKAFSLEMDESYGLRVSPSGADRVNATITANSFFGMRHGLETLSQLFVFDDIRDHLLMVRDVNISDKPVYPYRGILLDTARNYYSIESIKRTIEAMAAVKLNTFHWHITDSQSFPFVTTKRPNLYKFGALSPQKVYTKAAIREVVRFGLERGVRVLPEFDAPAHVGEGWQDTDLTVCFKAEPWKSYCGEPPCGQLNPTKDELYQYLEDIYSDMAEVFDTTDIFHMGGDEVSEACWNSSDSIQNFMMQNRWDLDKESFLKLWNYFQQKAQDKAYKAFGKKLPLILWTSTLTNYKHIDDYLNKDDYIIQVWTTGVDPQIKGLLEKGYRLIMSNYDALYFDCGYGAWVGAGNNWCSPYIGWQKVYDNSPAVIALEHRDQVLGGEAALWSEQSDTSTLDGRLWPRAAALAERLWAEPATSWQDAEYRMLHIRERLVRMGIQAESLQPEWCYQNEGYCYS val_MD_idx007045 val +nadh CC(C)(O/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12)c1csc(=N)[nH]1)C(=O)[O-] MLKVISSLLVYMTASVMAVASPLAHSGEPSGEYPTVNEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEAEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSANVLYGGCAVHELSSTSAGNVADADLAEWPTSVERIQKHYPEAEVVIPGHGLPGGLDLLQHTANVVKAHKNRSVAE val_WT_idx011995 val +geranylgeraniol Nc1c(O)nc(O)nc1NC[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MAAAAMHTSAEFINLKPNMWKKNPVRASGSCCLGSSSGDEISRKRKLPILLFDVMDTIVRDPFYQDVPAFFGMPMKQLLECKHPMVWIEFEKGLIDEEELARNFFIDGRDFDLEGLKECMRSGYSYLDGMQELLQTLAADDFEIHAFTNYPIWYNIIEDKLKLSAYLSWTFCSCIAGKRKPDPEFYLEVVGHLGVEPCDCIFIDDRPTNVKCAIEIGMGGLCFENADSLAKDLSDLGINVSVPKL val_WT_idx010735 val +l-rhamnose O=CCO MATFVELSTKAKMPIVGLGTWKSPLGKVKEAVKVAIDAGYRHIDCAYVYQNEHEVGEAIQEKIQEKAVKREDLFIVSKLWPTFFERPLVRKAFEKTLKDLKLSYLDVYLIHWPQGFKSGDDLFPKDDKGNAIGGKATFLDAWEAMEELVDEGLVKALGVSNFSHFQIEKLLNKPGLKYKPVTNQVECHPYLTQEKLIQYCHSKGITVTAYSPLGSPDRPWAKPEDPSLLEDPKIKEIAAKHKKTAAQVLIRFHIQRNVIVIPKSVTPARIVENIQVFDFKLSDEEMATILSFNRNWRACNVLQSSHLEDYPFNAEY val_WT_idx005186 val +l-tyrosine CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CCCC(=O)O MALRGVSVRLLSRGPGLHVLRTWVSSAAQTEKGGRTQSQLAKSSRPEFDWQDPLVLEEQLTTDEILIRDTFRTYCQERLMPRILLANRNEVFHREIISEMGELGVLGPTIKGYGCAGVSSVAYGLLARELERVDSGYRSAMSVQSSLVMHPIYAYGSEEQRQKYLPQLAKGELLGCFGLTEPNSGSDPSSMETRAHYNSSNKSYTLNGTKTWITNSPMADLFVVWAPCEDGCIRGFLLEKGMRGLSAPRIQGKFSLRASATGMIIMDGVEVPEENVLPGASSLGGPFGCLNNARYGIAWGVLGASEFCLHTARQYALDRMQFGVPLARNQLIQKKLADMLTEITLGLHACLQLGRLKDQDKAAPEMVSLLKRNNCGKALDIARQARDMLGGNGISDEYHVIRHAMNLEAVNTYEGTHDIHALILGRAITGIQAFTASK val_MD_idx004300 val +20alpha-hydroxy-4-pregnen-3-one C[C@@H](N)C(=O)O MKRHYEAVVIGGGIIGSAIAYYLAKENKNTALFESGTMGGRTTSAAAGMLGAHAECEERDAFFDFAMHSQRLYKGLGEELYALSGVDIRQHNGGMFKLAFSEEDVLQLRQMDDLDSVSWYSKEEVLEKEPYASGDIFGASFIQDDVHVEPYFVCKAYVKAAKMLGAEIFEHTPVLHVERDGEALFIKTPSGDVWANHVVVASGVWSGMFFKQLGLNNAFLPVKGECLSVWNDDIPLTKTLYHDNCYIVPRKSGRLVVGATMKPGDWSETPDLGGLESVMKKAKTMLPAIQNMKVDRFWAGLRPGTKDGKPYIGRHPEDSRILFAAGHFRNGILLAPATGALISDLIMNKEVNQDWLHAFRIDRKEAVQI val_MD_idx000804 val +nad+ CCCCCCCCCC(O)=N[C@H]1CCOC1=O MANVIKARPKLYVMDNGRMRMDKNWMIAMHNPATIHNPNAQTEFVEFPIYTVLIDHPEGKILFDTSCNPNSMGPQGRWAESTQQMFPWTATEECYLHNRLEQLKVRPEDIRYVVASHLHLDHAGCLEMFTNATIIVHEDEFNGALQCYARNQKEGAYIWADIDAWIKNNLQWRTVKRHEDNILLAEGVKVLNFGSGHAWGMLGLHVELPETGGIILASDAIYTAESYGPPIKPPGIIYDSLGYMNTVERIRRIAQETKSQVWFGHDAEQFKKFRKSTEGYYE val_WT_idx010614 val +d-galacturonic acid Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MLHRCSRVLSQFLGRGNSKMLREAYSTSLHCVQAQEGMSVSPDVIAKIEEGYAKLQAAPECHSLLKKYLTKEVVDQLKDKKTKLGANLLDVIQSGVANLDSGVGVYAPDAEAYTLFKPLFDPLIQDYHNGFAPDAKQPNTDLGEGKTSALVDLDPEGKFINSTRIRCGRSLQGYPFNPCLSEANYLEMESKVKAIFDNITDPELAGKYFPLDGMTKEIQDQLIKDHFLFKEGDRFLQAANACRYWPKGRGIFHNNQKTFLIWCNEEDHLRIISMQEGGNVGQVLERLIKGVKTIEKQAPFSRDDRLGWLTFCPSNLGTTVRASVHIRLPKISAKPDFKSICDGLKLQIRGIHGEHSESEGGVYDISNKARLGLTEFEAVKQMYDGIAHLIALEKAA val_WT_idx009918 val +n-carbamoyl-beta-alanine O=C[C@H](O)CO MKIYIDGEWRDSSSGETIKKYNPSTGEVLDTFPAATRNDVDAAIDSAEDAFKRWSDMTSMERSKILYKALELISKDKDQLTDLLIKENGKVKREAMDETEGVIDQLQYYTEFERKLTGDIVEGTSNKRKIFQYKVPYGIVIAITPWNFPAAMVIRKLAPALLTGNTVILKPSSDTPLTAEWLVKKFVDAGIPKGVLNLITGKGSEIGDYIVEHKKVSLITMTGSTSTGQRIMEKASKNMAKLILELGGKAPFMVWKDANIERALKSLVWAKYLNVGQSCIAAERLYIHEDIYDEFMKKFIEVSKRIKLGDPESSDMGPLINKSAVETTEKYVDIARSSGYKILLGGKKPELSGKYKNGYFYEPTIIENVPQDSPLFQEEIFGPVIGAESVSSVDELYEKANDSKYGLASYLFTEDPELIFEASEKIRFGELYVNMPGPEASQGYHTGFRLTGQAGEGSKYGISEYLKLKNVYVDYSRGNLSISTVNDDLFKNL val_WT_idx007263 val +adenosine O=C([O-])CCS(=O)[O-] MSILIDKNTKVICQGFTGSQGTFHSEQAIAYGTKMVGGVTPGKGGTTHLGLPVFNTVREAVAATGATASVIYVPAPFCKDSILEAIDAGIKLIITITEGIPTLDMLTVKVKLDEAGVRMIGPNCPGVITPGECKIGIQPGHIHKPGKVGIVSRSGTLTYEAVKQTTDYGFGQSTCVGIGGDPIPGSNFIDILEMFEKDPQTEAIVMIGEIGGSAEEEAAAYIKEHVTKPVVGYIAGVTAPKGKRMGHAGAIIAGGKGTADEKFAALEAAGVKTVRSLADIGEALKTVLK val_WT_idx014001 val +sinapoyl-coa Cc1ccccc1C=O MVSAHFILIHTICHGAWLWYKLIPLLQSAGHNATAIDLVASGIDPRQLEQIGTWEQYSEPLFTLIESIPEGKKVILVGESGGGINIALAAEKYPEKVSALVFHNALMPDIDHSPAFVYKKFSEVFTDWKDSIFSNYTYGNDTVTAVELGDRTLAENIFSNSPIEDVELAKHLVRKGSFFEQDLDTLPNFTSEGYGSIRRVYVYGEEDQIFSRDFQLWQINNYKPDKVYCVPSADHKIQISKVNELAQILQEVANSASDLLAVA val_WT_idx004047 val +nad+ CC(O)=N[C@@H](Cc1c[nH]c2ccccc12)C(=N)O MKTQTKVMGGHVLLTVFTLCMLCSAVRAQLSPDIYAKSCPNLLQIVRDQVKIALKAEIRMAASLIRLHFHDCFVNGCDASVLLDGTNSEKLAIPNVNSVRGFEVIDTIKAAVENACPGVVSCADILTLAARDSVYLSGGPQWRVALGRKDGLVANQSSANNLPSPFEPLDAIIAKFAAVGLNVTDVVALSGAHTFGQAKCDLFSNRLFNFTGAGTPDSTLETTLLSDLQTVCPIGGNGNKTAPLDRNSTDAFDNNYFKNLLEGKGLLSSDQILFSSDLAVNTTKRLVEAYSRSQYLFFRDFTCSMIRMGSLVNGASGEVRTNCRVIN val_WT_idx001187 val +cefamandole CC1=CC(=O)c2ccccc2C1=O MAVLSSVSSLIPFSYGATRLTSKASLASRTSGFNLSSRWNSTRNSPMLYLSRAVTNNSGTTEISDNETAPRTYSWPDNKRPRVCILGGGFGGLYTALRLESLVWPEDKKPQVVLVDQSERFVFKPMLYELLSGEVDVWEIAPRFSDLLTNTGIQFLRDRVKTLLPCDHLGVNGSEISVTGGTVLLESGFKIEYDWLVLALGAESKLDVVPGAMELAFPFYTLEDAIRVNEKLSKLERKNFKDGSAIKVAVVGCGYAGVELAATISERLQDRGIVQSINVSKNILTSAPDGNREAAMKVLTSRKVQLLLGYLVQSIKRASNLEEDEGYFLELQPAERGLESQIIEADIVLWTVGAKPLLTKLEPSGPNVLPLNARGQAETDETLRVKGHPRIFALGDSSSLRDSNGKILPTTAQVAFQEADFTGWNIWAAINNRPLLPFRFQNLGEMMTLGRYDAAISPSFIEGLTLEGPIGHAARKLAYLIRLPTDEHRFKVGISWFAKSAVDSIALLQSNLTKVLSGS val_WT_idx007849 val +syringaldazine C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRDGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY val_MD_idx002699 val +d-arginine O=C=O MSPQTETKASVGFKAGVKDYKLNYYTPDYETKDTDILAAFRVTPQPGVPPEEAGAAVAAESSTGTWTTVWTDGLTSLDRYKGRCYHIEPVAGEENQYIAYVAYPLDLFEEGSVTNMFTSIVGNVFGFKALRALRLEDLRIPNSYIKTFQGPPHGIQVERDKLNKYGRPLLGCTIKPKLGLSAKNYGRAVYECLRGGLDFTKDDENVNSQPFMRWRDRFLFCAEALFKSQAETGEIKGHYLNATAGTCEEMMKRAVFARELGVPIVMHDYLTGGFTANTSLAHYCRDNGLLLHIHRAMHAVIDRQKNHGMHFRVLAKALRLSGGDHIHAGTVVGKLEGEREITLGFVDLLRDDFIEKDRSRGIYFTQDWVSLPGVLPVASGGIHVWHMPALTEIFGDDSVLQFGGGTLGHPWGNAPGAVANRVALEACVQARNEGRDLAREGNEIIREASKWSPELAAACEVWK val_WT_idx012699 val +nadph OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O MENGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYGEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMYEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFATVAECRVLQKLGADAVGMSTVPEVIVARHCGLRVFGFSLITNKVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLPDKAS val_MD_idx001100 val +nad+ CC(=O)c1ccc(O)cc1 MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFAATTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGKRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG val_MD_idx000530 val +6-formylpterin C=C(OP(=O)(O)O)C(=O)O MSPSKMNATVGSTSEVEQKIRQELALSDEVTTIRRNAPAAVLYEDGLKENKTVISSSGALIAYSGVKTGRSPKDKRIVEEPTSKDEIWWGPVNKPCSERTWSINRERAADYLRTRDHIYIVDAFAGWDPKYRIKVRVVCARAYHALFMTNMLIRPTEEELAHFGEPDFTVWNAGQFPANLHTQDMSSKSTIEINFKAMEMIILGTEYAGEMKKGIFTVMFYLMPVHHNVLTLHSSANQGIQNGDVTLFFGLAGTGKTTLSADPHRLLIGDDEHCWSDHGVFNIEGGCYAKCINLSAEKEPEIFDAIKFGSVLENVIYDEKSHVVDYDDSSITENTRCAYPIDYIPSAKIPCLADSHPKNIILLTCDASGVLPPVSKLTPEQVMYHFISGYTSKMAGTEQGVTEPEPTFSSCFGQPFLALHPIRYATMLATKMSQHKANAYLINTGWTGSSYVSGGKRCPLKYTRAILDSIHDGSLANETYETLPIFNLQVPTKVNGVPAELLNPAKNWSQGESKYRGAVTNLANLFVQNFKIYQDRATPDVLAAGPQFE val_MD_idx007913 val +glyoxylate O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1 MVQAHGGRSRAQPLTLSLGAAMTQPPPEKTPAKKHVRLQERRGSNVALMLDVRSLGAVEPICSVNTPREVTLHFLRTAGHPLTRWALQRQPPSPKQLEEEFLKIPSNFVSPEDLDIPGHASKDRYKTILPNPQSRVCLGRAQSQEDGDYINANYIRGYDGKEKVYIATQGPMPNTVSDFWEMVWQEEVSLIVMLTQLREGKEKCVHYWPTEEETYGPFQIRIQDMKECPEYTVRQLTIQYQEERRSVKHILFSAWPDHQTPESAGPLLRLVAEVEESPETAAHPGPIVVHCSAGIGRTGCFIATRIGCQQLKARGEVDILGIVCQLRLDRGGMIQTAEQYQFLHHTLALYAGQLPEEPSP val_WT_idx010804 val +5,10-methylenetetrahydrofolate CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O MDSSTATAMTAPFIDPTDHVNLKTDTDASENRRMGNYKPSIWNYDFLQSLATHHNIVEERHLKLAEKLKGQVKFMFGAPMEPLAKLELVDVVQRLGLNHRFETEIKEALFSIYKDESNGWWFGHLHATSLRFRLLRQCGLFIPQDVFKTFQNKTGEFDMKLCDNVKGLLSLYEASYLGWKGENILDEAKAFATKYLKSAWENISEKWLAKRVKHALALPLHWRVPRIEARWFIEAYEQEANMNPTLLKLAKLDFNMVQSIHQKEIGELARWWVTTGLDKLAFARNNLLQSYMWSCAIASDPKFKLARETIVEIGSVLTVVDDAYDVYGSMDELDLYTSSVERWSCVEIDKLPNTLKLIFMSMFNKTNEVGLRVQHERGYNSIPTFIKAWVQQCKSYQKEARWFHGGHTPPLEEYSLNGLVSIGFPLLLITGYVAIAENEAALDKVHPLPDLLHYSSLLSRLINDIGTSPDEMARGDNLKSIHCYMNGTGASEEVAREHIKGVIEENWKILNQCCFDQSQFQEPFITFNLNSVRGSHFFYEFGDGFGVTDSWTKVDMKSVLIDPIPLGEE val_WT_idx013169 val +d-xylose C=C(C)CCOP(=O)(O)O MIILKLGGSVITRKDSEEPAIDRDNLERIASEIGNASPSSLMIVHGAGSFGHPFAGEYRIGSEIENEEDLRRRRFGFALTQNWVKKLNSHVCDALLAEGIPAVSMQPSAFIRAHAGRISHADISLIRSYLEEGMVPVVYGDVVLDSDRRLKFSVISGDQLINHFSLRLMPERVILGTDVDGVYTRNPKKHPDARLLDVIGSLDDLESLDGTLNTDVTGGMVGKIRELLLLAEKGVESEIINAAVPGNIERALLGEEVRGTRITGKH val_WT_idx009997 val +arabinotriose [Fe+2] MSSRSTRASKLVTSGQQRLGGDRPNLSARPVTRAISHPGPLTRRDFLRLAGGAALGLGIVSGLPTWAAWGGRAWAAAVNPASGGPLPLPGQSGLFGLLAPTGPFTLTAAPQPGLLPATGGPLLTYMAEHEGRVYHNPVLVLEKGQDFAVRLVNELGAIGPAPGGHGDAHGAGHGGHTPAASSGSNDAGPDTIIHWHGVDCPWRQAGHPMYAVGPGGHYDYAFPITNRAGTYWYHPHPHGDTARQAYLGLASFFIVRDDEERAFARELDLTLGVTDIPLVLQDKRIGPDGGLVYTPTQDELFMGYLGDRVLVNGAHLPTLSAATRVYRFRLLNGSTARIFNLSFVPSGGAGGSKGKATARPPVLPMTLIANDGGFLPSPRQVDGLFLAPGERAEVLLDLRGLDVGEVAWLRNLPFDPMHNEMDHAGGGTGEAGGTGHGGGHGDAGTHAVAKGTGGDHGSAVPHGMTRATMPRLTDAAEGSGGHGAGGGAHGETGGLAEGGGYPILRVSVDRAERYDRKVPERFSSSGDAVGALADLPAFTRTLRLEADGKRWTIAGETFAMDRFPITIPDRRRELWAIENAARSMPHPMHLHGYFFRVRERRGSPAQVRALAADGAGRLPTDLGLKDTVLAWPGETVLADVDFGAPAYPGEQVFLFHCHNLEHEDQGMMVNVSLP val_WT_idx007034 val +atp CO MKRNMKQAKSGRMLPSFLALLLGSGLAFNAQANTSTLKVCAASDEMPYSNKQQEGFENQLAKILADTMDRELEFVWSDKAAIFLVTEKLLKNQCDVVMGVDKGDPRVATSDPYYKSGYAFIYPADKGLDIKNWQSPALKDMSKFAIVPGSPSEVMLREIDKYEGNFNYTMSLIGFKSRRNQYVRYAPDLLVSEVVSGKADIAHIWAPEAARYVKSASVPLKMVVSEEIAPTRDGEGVRQQFEQSIAVRSDDQELLKEINTALHKADPKIKAVLKDEGIPLL val_WT_idx006049 val +4-methoxybenzyl alcohol O=C([O-])[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO MAAPGALLVMGVSGSGKSTVGALLASELGWKFYDADDYHPEENRRKMGKGIPLNDQDRIPWLCNLHDILLRDVASGQRVVLACSALKKTYRDILTQGKDGVALKCEESGKEAKQAEMQLLVVHLSGSFEVISGRLLKREGHFMPPELLQSQFETLEPPAAPENFIQISVDKNVSEIIATIMETLKMK val_WT_idx009528 val +menadione O=P(O)(O)OC[C@H](O)CO METRDVLIVGGGVIGCATAYELSQYKLKVTLVEKHHYLAQETSHANSGVIHTGIDPNPHKLTAKYNILGKKLWLNTYFKRLGFPRQKIRTLIVAFNEMEREQLEVLKQRGIANQINLEDIQMLSKEETLKLEPYVNPEIVAGLKIEGSWAIDPVLASKCLALAAQQNKVQICTNTEVTNISKQVDGTYLVWTNNETTPSFKVKKIIDAAGHYADYLAHLAKADDFEQTTRRGQYVVVTNQGELHLNSMVFMVPTIHGKGVIVSPMLDGNFLVGPTALDGVDKEATRYITKDAPCMLTKIGKHMVPSLNINNALISFAGSRPIDKATNDFIIRVAHNDPDFVILGGMKSPGLTAAPAIVREAVRLLNWKLTKKPNWNGKYNLPWI val_WT_idx000981 val +tropinone N[C@@H](CCC(O)=NP(=O)(O)O)C(=O)O MNAIILAAGFGSRLMPLTKDQPKCMVEYKNKKIIDYEIEALKSAGINEIAVVGGYLNDVLKNYLNKYDIEHFFINSKYDKTNMVHTFFCAKDFMLKCIEEKQDLIISYADIVYFQDCVQKLINAKEELAIVVDKSWCKLWSKRFANPLEDAETLKMTNGYIIELGKKANAYDEIEAQYIGLFKFSYQFLSEVIAFYEMLDRDILYDNKNFENMYMTSFLQALIEKYNNAKAVEIDGNWCEIDFMSDLEVQIEK val_WT_idx010055 val +nicotinamide O=C(O)[C@H]1NCC[C@@H]1O MTKNIAQAAVKFEQWQPKIEQESYLTINSLECHTGGEPLRIITSGFPVLKGNTILAKANDCKQNYDQLRRALMFEPRGHADMYGAIITDAERDDSHFGAVFIHNEGYSSMCGHAVIALTKTAVESGVVARTGDVTQVVIDVPCGQIYAMAYSHNNVVKHVSFQCVPSFVYAKDQQVEVDGIGMVQFDIAYGGAFYAYVQASSLGLSLVPEQQEKLIAYGRKIKQAIIPQFEINHPTTAELSFLYGVIFIDDSPNQDVHSRNVCIFADGELDRSPTGSGVSGRIALHHAKQQIVLNETITIESILASSFSVRAIETVCFAGFDAVIPEVTGDAYVCGKGQWFINAEDPLKYGFLLR val_WT_idx013026 val +11-cis-retinol O=C(CO)[C@@H](O)CO MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT val_WT_idx000209 val +6-carboxyhexanoyl-coa C[C@H](O)[C@@H](C)O MSKMRGFAMVDFGKAEWIEKERPKPGPYDAIVKPIAVAPCTSDIHTVFEAAFPREMCEFPRILGHEAVGEVVEVGSHVKDFKPGDRVVVPAITPDWRTLDVQRGYHQHSGGMLAGWKFSNPLKEGGKDGVFAEYFHVNDADMNLAHLPDEIKPEVAVMATDMMTTGFHGAELADIPLGGTVAVIGIGPVGLMAVAGARLLGAGRIIAVGSRPVCVEAAKYYGATDIVNRREHPDIAGRILELTGGEGVDSVIIAGGNVDVMKTAVKIVKPGGTVANINYFGSGDYLPIPRIEWGQGMAHKTIKGGLCPGGRLRMERLLDLIKYGRVDPSRLITHKFKGFDKIPEALYLMKDKPKDLIKPVVIIEE val_WT_idx005082 val +nadp+ Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MRGLLVGRMQPFHRGALQVIKSILEEVDELIICIGSAQLSHSIRDPFTAGERVMMLTKALSENGIPASRYYIIPVQDIECNALWVGHIKMLTPPFDRVYSGNPLVQRLFSEDGYEVTAPPLFYRDRYSGTEVRRRMLDDGDWRSLLPESVVEVIDEINGVERIKHLAKKEVSELGGIS val_MD_idx001555 val +glyoxylate CC(C)=CCC/C(C)=C/COP(=O)(O)OP(=O)(O)O MSSLIMQVVIPKPAKFFHNNLFSLSSKRHRFSTTTTTRGGRWARCSLQTGNEIQTERRTGGYQPTLWDFSTIQSFDSEYKEEKHLMRAAGMIDQVKMMLQEEVDSIRRLELIDDLRRLGISCHFEREIVEILNSKYYTNNEIDERDLYSTALRFRLLRQYDFSVSQEVFDCFKNAKGTDFKPSLVDDTRGLLQLYEASFLSAQGEETLRLARDFATKFLQKRVLVDKDINLLSSIERALELPTHWRVQMPNARSFIDAYKRRPDMNPTVLELAKLDFNMVQAQFQQELKEASRWWNSTGLVHELPFVRDRIVECYYWTTGVVERRQHGYERIMLTKIIALVTTIDDVFDIYGTLEELQLFTTAIQRWDIESMKQLPPYMQICYLALFNFVNEMAYDTLRDKGFDSTPYLRKVWVGLIESYLIEAKWYYKGHKPSLEEYMKNSWISIGGIPILSHLFFRLTDSIEEEAAESMHKYHDIVRASCTILRLADDMGTSLDEVERGDVPKSVQCYMNEKNASEEEAREHVRSLIDQTWKMMNKEMMTSSFSKYFVEVSANLARMAQWIYQHESDGFGMQHSLVNKMLRDLLFHRYE val_MD_idx008306 val +atp CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O MMTSCRNIDLGTMMMACGCGRRQFPSLAKTVCKFTSSNRSYGGLVGSCKAVPTKSKEISLLNGIGQSQTVSFDLKQESKQPISLVTLFELVAVDLQTLNDNLLSIVGAENPVLISAAEQIFGAGGKRMRPGLVFLVSHATAELAGLKELTTEHRRLAEIIEMIHTASLIHDDVLDESDMRRGKETVHELFGTRVAVLAGDFMFAQASWYLANLENLEVIKLISQVIKDFASGEIKQASSLFDCDTKLDEYLLKSFYKTASLVAASTKGAAIFSRVEPDVTEQMYEFGKNLGLSFQIVDDILDFTQSTEQLGKPAGSDLAKGNLTAPVIFALEREPRLREIIESEFCEAGSLEEAIEAVTKGGGIKRAQELAREKADDAIKNLQCLPRSGFRSALEDMVLYNLERID val_WT_idx009262 val +l-tryptophan Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12 MAPLLAAAMNHAAAHPGLRSHLVGPNNESFSRHHLPSSSPQSSKRRCNLSFTTRSARVGSQNGVQMLSPSEIPQRDWFPSDFTFGAATSAYQIEGAWNEDGKGESNWDHFCHNHPERILDGSNSDIGANSYHMYKTDVRLLKEMGMDAYRFSISWPRILPKGTKEGGINPDGIKYYRNLINLLLENGIEPYVTIFHWDVPQALEEKYGGFLDKSHKSIVEDYTYFAKVCFDNFGDKVKNWLTFNEPQTFTSFSYGTGVFAPGRCSPGLDCAYPTGNSLVEPYTAGHNILLAHAEAVDLYNKHYKRDDTRIGLAFDVMGRVPYGTSFLDKQAEERSWDINLGWFLEPVVRGDYPFSMRSLARERLPFFKDEQKEKLAGSYNMLGLNYYTSRFSKNIDISPNYSPVLNTDDAYASQEVNGPDGKPIGPPMGNPWIYMYPEGLKDLLMIMKNKYGNPPIYITENGIGDVDTKETPLPMEAALNDYKRLDYIQRHIATLKESIDLGSNVQGYFAWSLLDNFEWFAGFTERYGIVYVDRNNNCTRYMKESAKWLKEFNTAKKPSKKILTPA val_WT_idx003249 val +nadh C=Cc1c2[nH]c(c1C)Cc1[nH]c(c(CCC(=O)O)c1C)Cc1[nH]c(c(C)c1CCC(=O)O)Cc1[nH]c(c(C)c1C=C)C2 MGRTVVVLGGGISGLAASYHLSRAPCPPKVVLVESSERLGGWIRSVRGPNGAIFELGPRGIRPAGALGARTLLLVSELGLDSEVLPVRGDHPAAQNRFLYVGGALHALPTGLRGLLRPSPPFSKPLFWAGLRELTKPRGKEPDETVHSFAQRRLGPEVASLAMDSLCRGVFAGNSRELSIRSCFPSLFQAEQTHRSILLGLLLGAGRTPQPDSALIRQALAERWSQWSLRGGLEMLPQALETHLTSRGVSVLRGQPVCGLSLQAEGRWKVSLRDSSLEADHVISAIPASVLSELLPAEAAPLARALSAITAVSVAVVNLQYQGAHLPVQGFGHLVPSSEDPGVLGIVYDSVAFPEQDGSPPGLRVTVQLGGSWLQTLEASGCVLSQELFQQRAQEAAATQLGLKEMPSHCLVHLHKNCIPQYTLGHWQKLESARQFLTAHRLPLTLAGASYEGVAVNDCIESGRQAAVSVLGTEPNS val_MD_idx004273 val +androstenedione O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1 MSVAGGEIRGDTGGEDTAAPGRFSFSPEPTLEDIRRLHAEFAAERDWEQFHQPRNLLLALVGEVGELAELFQWKTDGEPGPQGWSPRERAALQEELSDVLIYLVALAARCRVDLPLAVLSKMDINRRRYPAHLARSSSRKYTELPHGAISEDQAVGPADIPCDSTGQTST val_WT_idx012339 val +glutaryl-coa N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MQEILDAILSGDAASADYAALALPESYRAVTLHKGEERMFDGLASRDKDPRKSLHLDDVPLPELGPGEALVAVMASSVNYNDVWSSIFEPVSTFGFLERYGRLSPLTARHDLPYHVLGSDLAGVVLRTGAGVNAWKPGDEVVAHCLSVELESPDGHNDTMMDPEQRIWGFETNFGGLAQLALVKTNQLLPKPKHLTWEEAASPGLVNSTAYRQLVSRNGAGLKQGDNVLIWGASGGLGSYATQYALAGGATPICVVSSPRKADICRAMGAEAIIDRSAEGYRFWKDEHHQDPREWKRLGGKIREFTGGEDVDIVFEHPGRETFGASVYVTRKGGTIVTCASTSGYMHQYDNRYLWMSLKRIVGSHFANYREAFEANRLVAKGKIHPTLSKVYALEETGQAALDVHHNKHQGKVGVLCLAPREGLGVTDPELRSKHLTKINAFRNV val_MD_idx004235 val +l-aspartate OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O MEIQNKAMFITYADSLGKNLKDVRKVLKEDIGDAIGGVHLLPFFPSTGDRGFAPSDYTRVDSAFGDWSDVEALGEEYYLMFDFMINHISRESVMYQDFKKNHDESKYKDFFIRWEKFWAKAGENRPTQADVDLIYKRKDKAPTQEITFDDGTTENLWNTFGDEQIDIDVNSAIAKEFIKTTLEDMVKHGANLIRLDAFAYAVKKVDTNDFFVEPEIWDTLNEVREILTPLKAEILPEIHEHYSIPKKINDHGYFTYDFALPMTTLYTLYSGKTNQLAKWLKMSPMKQFTTLDTHDGIGVVDARDVLTDEEIDYASEELYKVGANVKKTYSSASYNDLDIYQINSTYYSALGNDDAAYLLSRIFQVFAPGIPQIYYVGLLAGESDIELLESSKEGRNINRHYYSVDEVKEEVKRPVVAKLLKLLSWRNNFAAFDLDGSIDVETPSDTTIKITRKDKSGENVAVLVANAADKTFTITANGEEILANTEADKQQL val_WT_idx008883 val +cyanidin CN(C)c1ccc(N=Nc2ccccc2C(=O)O)cc1 MSKLLVVKAHPLTKEESRSVRALETFLASYRETNPSDEIEILDVYAPETNMPEIDEELLSAWGALRAGAAFETLSENQQQKVARFNELTDQFLSADKVVIANPMWNLNVPTRLKAWVDTINVFGKTFQYTAEGPKPLTSGKKALHIQSNGGFYEGKDFASQYIKAILNFIGVDQVDGLFIEGIDHFPDRAEELLNTAMTKATEYGKTF val_MD_idx004784 val +2,6-dimethoxyphenol Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O MSTEKLKHHKIIFVVGGPGSGKGTQCEKIVHKYGYTHLSTGDLLRAEVSSGSERGKKLQAIMEKGELVPLDTVLDMLRDAMLAKADTSKGFLIDGYPREVKQGEEFEKKIAPPTLLLYVDAGKETMVKRLLKRGETSGRVDDNEETIKKRLETYYKATEPVIAFYKGRGIVRQLNAEGTVDEVFQQVCSYLDKL val_WT_idx002789 val +ceftazidime C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 MSIETNTYDVIVVGSGAGAMLAAARAHDLGLSVLVVEKSDKYGGTSAVSGGAVWIPNNSQMQIKDSFDEALTYLKAATQGLVAEDRLLAYLESAPQMVEYINANMTLQYFPCHRYPDYYQHLPGAKPGGRTMEPMLFDAALLGDEFANLRMAYTGTLLMGKASMTATEAHVMLAKEPGWMLQVIKSLGRYYLDLPWRLKSRHDRKRGLGNAMAAGLRHALLERKVPLWLNTPFESLITEGAENKRVTGIVVKRNGQTLQLTARRGVVLGAGGFERNQQMREQYLPKPTNAAWSATPPHNTGDTIRAAMDIGARAELMDWAWWVPSIHVPGEAAQTGLFAERNLPGCIVVNGKGQRFINEASPYLEFGAAMYENHARSGSAVPAWLIFDGKFRYNYPMGPLMPGQIQPDRKAWLGKVYWRDDTLEGLAKQIGVDAAGLKQSVELNNQYAQDGKDREFDKGGNVFDRYYGDYNVKPNPCLAPIGKPPYYAMRVDAGDIGTKGGLLTDKDARVLDESDRPIEGLYCIGNNSASVMGKAYPGAGGTLGPAMTFGFRAANHIAASK val_WT_idx007470 val +glyceraldehyde CCCCCC(/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)OO MSRQSISLRFPLLLLLLSPSPVFSADPGAPAPVNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPEIWTWLRTTLRPSPSFIHFLLTHGRWLWDFVNATFIRDTLMRLVLTVRSNLIPSPPTYNIAHDYISWESFSNVSYYTRILPSVPRDCPTPMDTKGKKQLPDAEFLSRRFLLRRKFIPDPQSTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDNLERQYQLRLFKDGKLKYQMLNGEVYPPSVEEAPVLMHYPRGIPPQSQMAVGQEVFGDLPGLMLYATIWLREHNRVCDLLKAEHPTWGDEQLFQTARLILIGETIKIVIEEYVQQLSGYFLQLKFDPELLFGAQFQYRNRIAMEFNQLYHWHPLMPDSFRVGPQDYSYEQFLFNTSMLVDYGVEALVDAFSRQPAGRIGGGRNIDHHILHVAVDVIKESRVLRLQPFNEYRKRFGMKPYTSFQELTGEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEMGAPFSLKGLLGNPICSPEYWKASTFGGEVGFNLVKTATLKKLVCLNTKTCPYVSFHVPDPRQEDRPGVERPPTEL val_MD_idx000625 val +4-nitrophenyl phosphate CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CF MKDGMRVGERFTHDFVVPPHKTVRHLYPESPEFAEFPEVFAAGFMVGLMEWACVRAMAPYLEPGEGSLGTAICVTHTAATPPGLTVTVTAELRSVEGRRLSWRVSAHDGVDEIGSGTHERAVIHLEKFNAKVRQKTPAG val_MD_idx006765 val +5alpha-androstane-3alpha-ol-17-one CC1(C)S[C@@H]2[C@H](N=C(O)CCC[C@@H](N)C(=O)O)C(=O)N2[C@H]1C(=O)O MDTTVPTFSLAELQQGLHQDEFRRCLRDKGLFYLTDCGLTDTELKSAKDLVIDFFEHGSEAEKRAVTSPVPTMRRGFTGLESESTAQITNTGSYSDYSMCYSMGTADNLFPSGDFERIWTQYFDRQYTASRAVAREVLRATGTEPDGGVEAFLDCEPLLRFRYFPQVPEHRSAEEQPLRMAPHYDLSMVTLIQQTPCANGFVSLQAEVGGAFTDLPYRPDAVLVFCGAIATLVTGGQVKAPRHHVAAPRRDQIAGSSRTSSVFFLRPNADFTFSVPLARECGFDVSLDGETATFQDWIGGNYVNIRRTSKA val_WT_idx001452 val +(s)-reticuline C=CC#N MNGVYDVGGTDGLGPINRPADEPVFRAEWEKVAFAMFPATFRAGFMGLDEFRFGIEQMNPAEYLESPYYWHWIRTYIHHGVRTGKIDLEELERRTQYYRENPDAPLPEHEQKPELIEFVNQAVYGGLPASREVDRPPKFKEGDVVRFSTASPKGHARRARYVRGKTGTVVKHHGAYIYPDTAGNGLGECPEHLYTVRFTAQELWGPEGDPNSSVYYDCWEPYIELVDTKAAAA val_WT_idx013056 val +nadh O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O MQFALALDTNSGPHQIRSCEGDGIDRLEKLSIGGRKQEKALRNRCFGGRVAATTQCILTSDACPETLHSQTQSSRKNYADANRVSAIILGGGTGSQLFPLTSTRATPAVPVGGCYRLIDIPMSNCFNSGINKIFVMSQFNSTSLNAHIHRTYLEGGINFADGSVQVLAATQMPEEPAGWFQGTADSIRKFIWVLEDYYSHKSIDNIVILSGDQLYRMNYMELVQKHVEDDADITISCAPVDESRASKNGLVKIDHTGRVLQFFEKPKGADLNSMRVETNFLSYAIDDAQKYPYLASMGIYVFKKDALLDLLKSKYTQLHDFGSEILPRAVLDHSVQACIFTGYWEDVGTIKSFFDANLALTEQPSKFDFYDPKTPFFTAPRCLPPTQLDKCKMKYAFISDGCLLRECNIEHSVIGVCSRVSSGCELKDSVMMGADTYETEEEASKLLLAGKVPVGIGRNTKIRNCIIDMNARIGKNVVITNSKGIQEADHPEEGYYIRSGIVVILKNATINDGSVI val_MD_idx001599 val +nadph Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MPFGNTHNKFKLNYKPEEEYPDLSKHNNHMAKVLTLELYKKLRDKETPSGFTVDDVIQTGVDNPGHPFIMTVGCVAGDEESYEVFKELFDPIISDRHGGYKPTDKHKTDLNHENLKGGDDLDPNYVLSSRVRTGRSIKGYTLPPHCSRGERRAVEKLSVEALNSLTGEFKGKYYPLKSMTEKEQQQLIDDHFLFDKPVSPLLLASGMARDWPDARGIWHNDNKSFLVWVNEEDHLRVISMEKGGNMKEVFRRFCVGLQKIEEIFKKAGHPFMWNQHLGYVLTCASNLGTGLRGGVHVKLAHLSKHPKFEEILTRLRLQKRGTGGVDTAAVGSVFDVSNADRLGSSEVEQVQLVVDGVKLMVEMEKKLEKGQSIDDMIPAQK val_MD_idx001519 val +2,3-hexanedione C=C(C)[C@@H]1CCC2=CCC[C@@H](C)[C@]2(C)C1 MQFFSLVSIFLFLSFLFLLRKWKNSNSQSKKLPPGPWKLPLLGSMLHMVGGLPHHVLRDLAKKYGPLMHLQLGEVSAVVVTSPDMAKEVLKTHDIAFASRPKLLAPEIVCYNRSDIAFCPYGDYWRQMRKICVLEVLSAKNVRSFSSIRRDEVLRLVNFVRSSTSEPVNFTERLFLFTSSMTCRSAFGKVFKEQETFIQLIKEVIGLAGGFDVADIFPSLKFLHVLTGMEGKIMKAHHKVDAIVEDVINEHKKNLAMGKTNGALGGEDLIDVLLRLMNDGGLQFPITNDNIKAIIFDMFAAGTETSSSTLVWAMVQMMRNPTILAKAQAEVREAFKGKETFDENDVEELKYLKLVIKETLRLHPPVPLLVPRECREETEINGYTIPVKTKVMVNVWALGRDPKYWDDADNFKPERFEQCSVDFIGNNFEYLPFGGGRRICPGISFGLANVYLPLAQLLYHFDWKLPTGMEPKDLDLTELVGITIARKSDLMLVATPYQPSRE val_MD_idx000586 val +4-methyl-2-oxopentanoate N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MDTKLYIDGQWVNSSSGKTVDKYSPVTGQVIGRMEAATRDDVDRAIDAAEDAFWAWNDLGSVERSKIIYRAKELIEKNRAELENIIMEENGKPVKEAKEEVDGVIDQIQYYAEWARKLNGEVVEGTSSHRKIFQYKVPYGIVVALTPWNFPAGMVARKLAPALLTGNTVVLKPSSDTPGSAEWIVRKFVEAGVPKGVLNFITGRGSEIGDYIVEHKKVNLITMTGSTATGQRIMQKASANMAKLILELGGKAPFMVWKDADMDNALKTLLWAKYWNAGQSCIAAERLYVHEDIYDTFMSRFVELSRKLALGDPKNADMGPLINKGALQATSEIVEEAKESGAKILFGGSQPSLSGPYRNGYFFLPTIIGNADQKSKIFQEEIFAPVIGARKISSVEEMYDLANDNKYGLASYLFTKDPNIIFEASERIRFGELYVNMPGPEASQGYHTGFRMTGQAGEGSKYGISEYLKLKNIYVDYSGKPLHINTVRDDLFQ val_MD_idx004094 val +3-phospho-d-glycerate CC(=O)OC[C@H](N)C(=O)O MSRELMVQDSGDTIGNTPLVLLRNISKGLDARIAVKVEYLNPSCSVKDRIAKSMVDEAEKAGTIVPGKTVLVEGTSGNLGIALAHIGKIRGYKVILVMPATMSVERRAMLRAYGAEVILSDPAEGHPGVIKKVEMLVDKLPNAHCLDQFSNPANPAAHYRTTGPEIWRQTEGKVDIVCFGVGSSGTVTGVGRYLREQNPNIEIYPVEPYESSVLSGLPRGPHKIQGIGAGIVPGNVDRSLFTEILRIKSDDAMQMARRLADEEAILGGISSGANVVAAVELASRPENKGKLIVTTVNSFAERYFTTELYSDVLNEVSQLTFSSDDEAMGIAKKYLGL val_WT_idx002442 val +histamine Cc1cc([O-])cc2c(C(=O)O)c(O)ccc12 MGKRAAHIGLRALADLATPMAVRVAATLRVADHIAAGHRTAAEIASAAGAHADSLDRLLRHLVAVGLFTRDGQGVYGLTEFGEQLRDDHAAGKRKWLDMNSAVGRGDLGFVELAHSIRTGQPAYPVRYGTSFWEDLGSDPVLSASFDTLMSHHLELDYTGIAAKYDWAALGHVVDVGGGSGGLLSALLTAHEDLSGTVLDLQGPASAAHRRFLDTGLSGRAQVVVGSFFDPLPAGAGGYVLSAVLHDWDDLSAVAILRRCAEAAGSGGVVLVIEAVAGDEHAGTGMDLRMLTIFGGKERSLAELGELAAQAGLAVRAAHPISYVSIVEMTAL val_MD_idx004889 val +isocitrate N[C@@H](CO)C(=O)O MERYESLFAQLKERKEGAFVPFVTLGDPGIEQSLKIIDTLIEAGADALELDIPFSDPLADGPTIQNATLRAFAAGVTPAQCFEMLALIRQKHPTIPIGLLMYANLVFNKGIDEFYAQCEKVGVDSVLVADVPVEESAPFRQAALRHNVAPIFICPPNADDDLLRQIASYGRGYTYLLSRAGVTGAENRAALPLNHLVAKLKEYNAAPPLQGFGISAPDQVKAAIDAGAAGAISGSAIVKIIEQHINEPEKMLAALKVFVQPMKAATRS val_MD_idx002153 val +nitrocefin N[C@@H](Cc1ccc(O)cc1)C(=O)O MEKSNRSLKDLDLNALFIGDKAENGQLYKDLLNKLVDEHLGWRKNYIPSDPNMIGPEDQNSPAFKKTVGHMKTVLDQLSERIRTESVPWHSAGRYWGHMNSETLMPALLAYNYAMLWNGNNVAYESSPATSQMEEEVGQEFARLMGYDYGWGHIVADGSLANLEGLWYARNIKSLPFAMKEVNPELVAGKSDWELLNMPTKEIMDLLENAGSQIDEVKKRSARSGKNLQRLGKWLVPQTKHYSWMKAADIIGIGLDQVVPVPIDSNYRMDIQALESIIRKYAAEKTPILGVVGVAGSTEEGAVDGIDKIVALRQKLQKEGIYFYLHVDAAYGGYARALFLDEDDQFIPYKNLQKVHAENHVFTEDKEYIKPEVYAAYKAFDQAESITIDPHKMGYVPASAGGIVIQDIRMRDTISYFATYVFEKGADIPALLGAYILEGSKAGATAASVWAAHHTLPLNVTGYGKLEGASIEGAHRYYDFLKNLKFEVAGKRISVHPLISPDFNMVDYVLKEDGNDDLIEMNRLNHAFYEQASYVKGSLYGKEYIVSHTDFAIPDYGDSPLAFVESLGFSEVEWRHAGKVTIIRASVMTPYMNQRENFDYFAPRIKKAIQADLEKVYASVNQKENV val_MD_idx007847 val +3-aminoacetophenone CC(O)C(=N)O MGIKLPTLEDLREISKQFNLDLEDEELKSFLQLLKLQLESYERLDSLPDYTPRVKYQRTLGRPPMKEENPYGALVWITSIKGKEEGKLKGKRICIKDNVMIAGIPMLNGSKMLEGFVPHMDATVVSRILDEAGEIVAKTTCEDLCFSGGSHTSYPWPVLNPRNPEYMAGGSSSGSAVAVASGYCDMAVGGDQGGSIRIPSSWVGIYGLKPTHGLVPYTGAFSIEPTLDHLGPMANTVKDVALLLEVIAGRDELDSRQPDSLPPPPVKPYSKLIDGDVKDMKVGIVKEGFNWSNSEKDVDELVLDSAKKLEDYGIKVEDTSIPLHRMGLDIWTPIAIEGATATMILGSGVGWGRKGLFETQIADFFGNSLKSRARDLPNTVKGVLMLGYLMIKMYNNRYYAKARNLSIVLKEAYDSALRKYDALIMPTTPMKAMRYKSEPGFDEYFIMALGMINNTAPFDVTGHPAMNIPVGYSNGLPVGLMIIGRHFEEDKVLKLANVFERIKK val_WT_idx011726 val +ethanol C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 MSIIVISGCATGIGAATRKVLEAAGHQIVGIDIRDAEVIADLSTAEGRKQAIADVLAKCSKGMDGLVLCAGLGPQTKVLGNVVSVNYFGATELMDAFLPALKKGHQPAAVVISSVASAHLAFDKNPLALALEAGEEAKARAIVEHAGEQGGNLAYAGSANALTVAVRKRAAAWGEAGVRLNTIAPGATETPLLQAGLQDPRYGESIAKFVPPMGRRAEPSEMASVIAFLMSPAASYVHGAQIVIDGGIDAVMRPTQF val_MD_idx000313 val +guanosine CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS MNLHEYQAKQLFARYGLPAPVGYACTTPREAEEAASKIGAGPWVVKCQVHAGGRGKAGGVKVVNSKEDIRAFAENWLGKRLVTYQTDANGQPVNQILVEAATDIAKELYLGAVVDRSSRRVVFMASTEGGVEIEKVAEETPHLIHKVALDPLTGPMPYQGRELAFKLGLEGKLVQQFTKIFMGLATIFLERDLALIEINPLVITKQGDLICLDGKLGADGNALFRQPDLREMRDQSQEDPREAQAAQWELNYVALDGNIGCMVNGAGLAMGTMDIVKLHGGEPANFLDVGGGATKERVTEAFKIILSDDKVKAVLVNIFGGIVRCDLIADGIIGAVAEVGVNVPVVVRLEGNNAELGAKKLADSGLNIIAAKGLTDAAQQVVAAVEGK val_WT_idx014012 val +l-leucine CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS MDRVAKAREIIEKAKAENRPLVEPEAKEILKLYGIPVPEFKVARNEEEAVKFSGEIGYPVVMKIVSPQIIHKSDAGGVKINIKNDEEAREAFRTIMQNARNYKPDADLWGVIIYRMLPLGREVIVGMIRDPQFGPAVMFGLGGIFVEILKDVSFRVAPITKEDALEMIREIKAYPILAGARGEKPVNIEALADIIVKVGELALELPEIKEIDINPIFAYEDSAIAVDARMIL val_WT_idx004569 val +1-hexanol N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MLQSLNHLTLAVSDLQKSVTFWHELLGLTLHARWNTGAYLTCGDLWVCLSYDEARQYVPPQESDYTQYAFTVAEEDFEPLSQRLEQAGVTIWKQNKSEGASFYFLDPDGHKLELHVGSLAARLAACREKPYAGMVFTSDEA val_MD_idx001170 val +4-benzoylpyridine N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEESEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGEFIQVGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPEYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTGAPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEEGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDRHK val_WT_idx001062 val +4-methylthio-2-oxobutanoate O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O VIQTVSTKPFDDQKPGTSGLRKKVRIFQQAHYAENFVQSVFDSLEGYEGQTLVVGGDGRYLNREVIQIVLKMAAANGFGRVLVGKGGILSTPAASHLIRSSGAFGGLVLSASHNPGGPDEDFGIKYNVSNGGPAPEKVTDAIHARTLAIQSYRILAAPDVDIDAIGTSRLGGMTVEVVDPVTGYADLMETLFDFAAIRAMIAGRFALSFDSMSAVTGYAVEIFERRLGAPAGTVRNATPLPDFGHHHPDPNLVHAKELYDRMMAADAPDFGAASDGDGDRNLIIGKHCYVTPSDSLAVLAANAHLAPGYAKGLKGIARSMPTSGAADRVAEKLGIPLYETPTGWKFFGNLLDAGMATICGEESAGTGSDHVREKDGIWAVLLWLNILAVRRQSVAQIMADHWATYGRNYYARHDYEGIAKDRADALMAALRGKIRDLPGFATILGTVVQADDFAYTDPTDASTSSAQGVRILFDDGSRIVFRLSGTGTEGATLRVYLERFLGPDGKLDMETGAALFRVIESAERIADIEAFTGMNAPSVIT val_WT_idx013664 val +nadph Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MQTVHEMLRRAVSRVPHRWAIVDAARSTFDICRTGETSRNEGSATARLWPQPARPLAVVSGNSVEAVIAVLALHRLQAVPALMNPRLKPAEISELVARGEMARAVVANDAGVMEAIRTRVPSVCVLALDDLVSGSRVPEVAGKSLPPPPCEPEQAGFVFYTSGTTILPKGAVIPQRAAESRVLFMATQAGLRHGSHNVVLGLMPLYHTIGFFAVLVAAMAFDGTYVVVEEFDAGNVLKLIERERVTAMFATPTHLDALTTAVEQAGARLESLEHVTFAGATMPDTVLERVNRFIPGEKVNIYGTTEAMNSLYMRAVRIAGTVMRPGFFSEVRIVRVGGDVDDGCPTVKRASWRWRRRMRPFQATLTNLRLLQKSFRKAGTGRAICVRDGSGNIVVLGRVDDMIISGGENIHPSEVERILAAAPGVAEVVVIGVKDERWGQSVVACVVLQPGASASAERLDAFCRASALADFKRPRRYVFLDELPKSAMNKVLRRQLMQHVSATSSAAVVPAPAVKQRTYAPSGRAIAR val_MD_idx002458 val +nad+ OO MHFSSSSTLFTCITLIPLVCLILHASLSDAQLTPTFYDNSCPNVSNIVRDTIVNELRSDPRIAASILRLHFHDCFVNGCDASILLDNTTSFRTEKDAFGNANSARGFPVIDRMKAAVESACPRTVSCADLLTIAAQQSVTLAGGPSWRVPLGRRDSLQAFLDLANANLPAPFFTLPQLKDSFRNVGLNRSSDLVALSGGHTFGKNQCRFIMDRLYNFSNTGLPDPTLNTTYLQTLRGLCPLNGNLSALVDFDLRTPTIFDNKYYVNLEEQKGLIQSDQELFSSPNATDTIPLVRSFANSTQTFFNAFVEAMDRMGNITPLTGTQGQIRLNCRVVNSNSLLHDMVEVVDFVSSM val_WT_idx001192 val +d-phenylalanine NCCCCN VPTLQRDVAIVGAGISGLAAATALRKAGLSVAVIEARDRVGGRTWTDTIDGAVLEIGGQWVSPDQTALISLLDELGLKTFERYREGESVYISSAGERTRYTGDSFPTNETTKKEMDRLIDEMDDLAAQIGAEEPWAHPLARDLDTVSFKQWLINQSDDAEARDNIGLFIAGGMLTKPAHSFSALQAVLMAASAGSFSHLVDEDFILDKRVIGGMQQVSIRMAEALGDDVFLNAPVRTVKWNESGATVLADGDIRVEASRVILAVPPNLYSRISYDPPLPRRQHQMHQHQSLGLVIKVHAVYETPFWREDGLSGTGFGASEVVQEVYDNTNHEDDRGTLVAFVSDEKADAMFELSAEERKATILASLARYLGPKAEEPVVYYESDWGSEEWTRGCYAASFDLGGLHRYGADSRTPVGPIHFSCSDIAAEGYQHVDGAVRMGQRTAADIIARSKA val_MD_idx004448 val +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKIVLVLYDAGKHAADEEKLYGCTENKLGIANWLKDQGHELITTSDKEGETSELDKHIPDADIIITTPFHPAYITKERLDKAKNLKLVVVAGVGSDHIDLDYINQTGKKISVLEVTGSNVVSVAEHVVMTMLVLVRNFVPAHEQIINHDWEVAAIAKDAYDIEGKTIATIGAGRIGYRVLERLLPFNPKELLYYNYQALPKEAEEKVGARRVENIEELVAQADIVTVNAPLHAGTKGLINKELLSKFKKGAWLVNTARGAICVAEDVAAALESGQLRGYGGDVWFPQPAPKDHPWRDMRNKYGAGNAMTPHYSGTTLDAQTRYAEGTKNILESFFTGKFDYRPQDIILLNGEYVTKAYGKHDKK val_MD_idx003885 val +d-glucuronate O=C(O)/C=C/c1ccc(O)c(O)c1 MANGIKKVEHLYRSKLPDIEISDHLPLHSYCFERVAEFADRPCLIDGATDRTYCFSEVELISRKVAAGLAKLGLQQGQVVMLLLPNCIEFAFVFMGASVRGAIVTTANPFYKPGEIAKQAKAAGARIIVTLAAYVEKLADLQSHDVLVITIDDAPKEGCQHISVLTEADETQCPAVKIHPDDVVALPYSSGTTGLPKGVMLTHKGLVSSVAQQVDGENPNLYFHSDDVILCVLPLFHIYSLNSVLLCALRAGAATLIMQKFNLTTCLELIQKYKVTVAPIVPPIVLDITKSPIVSQYDVSSVRIIMSGAAPLGKELEDALRERFPKAIFGQGYGMTEAGPVLAMNLAFAKNPFPVKSGSCGTVVRNAQIKILDTETGESLPHNQAGEICIRGPEIMKGYINDPESTAATIDEEGWLHTGDVEYIDDDEEIFIVDRVKEIIKYKGFQVAPAELEALLVAHPSIADAAVVPQKHEEAGEVPVAFVVKSSEISEQEIKEFVAKQVIFYKKIHRVYFVDAIPKSPSGKILRKDLRSRLAAK val_WT_idx013847 val +l-lysine O=C([O-])Cc1c[nH]c2ccccc12 MQESLVLEMLQTGKTATWPANSGTQDGEGFVDKEVKGVPSTDRTKRMKERFMNAKCKMDMEAPIAYTKAWRMYEGKPLYVRRGLSYKYMLEHLTPVIRPDELITMSKTRYDRGATQVPQFATDFMISFLTQAEDQKDEAKLFSVEGKDEAHTVDEEGWTPVGQLFSIREEEVKPMLEVLEYWKTRCVENVSDEWMKTSFPMYQDYINAKKVGLFPGSGLHAGCDGRWIPAYDVVLGGLNKVIDECKKNIAKTVVTTKDVADKVFFWQGCIYACEGAIAWANNYAKEARRLAEITPEPRKTELLQMAERLERVPAEPPRNFMEAVQALWTAQILIISDSLALGVSPGRWGKLLEPYYEKDLADGVITKEQALEVMEMLRIKFSTEEYITPSLWAAMASSNSFMNLAVGGLDPKTGQCTDNELEDLILQAGINMPTPQPTLSMLLSNKTSDHLALKAAECTKAGNGYPAWFNYDMMVEHNLWCYADEGITMEDARNCALSGCVENGLAGTGHPIAHPAFYNEGKTIELALHEGVDPRTGIKVMDGIKPVESYEDVWNNFVKIREHFMRVYMRYWNEVVACQRDIHPKIMGSIFMHDCVENGRPVDNLGCRYNGSVTLLDSGTVNVVNGLAAMKKLIWEDHKYTYAEFKEAMDNNFGFVLGAEKGNFSMLNQEIDPEKHMKYAQIHRDILNCPKFGNDDDFVDDIFVKVWQDYDRVTGSETTYNGYRWITAALSISAHGPHGRVTGATPDGRLAGVTLCDGILSASPGTDVNGPIALIRSGVKLDPTTFASVQLNMKFHPSAIRGEEGSKNFVDFIRSYFNMGGYHVQFNIVDSKMLRDAQDKPQNYRDLMVRVAGFSAYWNELGKPIQDEVIARTEYDAL val_WT_idx012582 val +4-chlorobenzaldehyde O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)cc1 MYRILKSFILLSLVNMSLSQKIGKLTPEVHPPMTFQKCSEGGSCETIQGEVVVDANWRWVHSAQGQNCYTGNTWNPTICPDDETCAENCYLDGANYESVYGVTTSEDSVRLNFVTQSQGKNIGSRLFLMSNESNYQLFHVLGQEFTFDVDVSNLDCGLNGALYLVSMDSDGGSARFPTNEAGAKYGTGYCDAQCPRDLKFISGSANVDGWIPSTNNPNTGYGNLGSCCAEMDLWEANNMATAVTPHPCDTSSQSVCKSDSCGGAASSNRYGGICDPDGCDYNPYRMGNTSFFGPNKMIDTNSVITVVTQFITDDGSSDGKLTSIKRLYVQDGNVISQSVSTIDGVEGNEVNEEFCTNQKKVFGDEDSFTKHGGLAKMGEALKDGMVLVLSLWDDYQANMLWLDSSYPTTSSPTDPGVARGSCPTTSGVPSKVEQNYPNAYVVYSNIKVGPIDSTYKK val_WT_idx011050 val +glycolate CCO MSTTGQIIRCKAAVAWEAGKPLVIEEVEVAPPQKHEVRIKILFTSLCHTDVYFWEAKGQTPLFPRIFGHEAGGIVESVGEGVTDLQPGDHVLPIFTGECGECRHCHSEESNMCDLLRINTERGGMIHDGESRFSINGKPIYHFLGTSTFSEYTVVHSGQVAKINPDAPLDKVCIVSCGLSTGLGATLNVAKPKKGQSVAIFGLGAVGLGAAEGARIAGASRIIGVDFNSKRFDQAKEFGVTESVNPKDHDKPIQQVIAEMTDGGVDRSVECTGSVQAMIQAFECVHDGWGVAVLVGVPSKDDAFKTHPMNFLNERTLKGTFFGNYKPKTDIPGVVEKYMNKELELEKFITHTVPFSEINKAFDYMLKGESIRCIITMGA val_MD_idx002511 val +cinnamyl alcohol O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 MKEVNEILSKLTLEEKVKLVVGVGMPGFFGNPPSKVHGAAGETHPIPRLGMPAAVLADGPAGLRINPTRENDEKTYHATAFPVETMLASTWNKELLEKVGQAVGEEVREYGVDILLAPAMNIHRNPLCGRNFEYYSEDPVLSGEMAAAFVKGVQSQGVGACVKHFVANEQETNRMQVDTIVSERALREIYLKAFEIAIKKAKPWTVMSAYNKLNGKYCSQNAWLLKKVLREDWGFEGFVMSDWYAGDNPVEQIKAGNDLIMPGKTYQVNFQRKDEIEEIMQALKEGKLSEDELNECVRNILNVLLKTPSFRKYSYSNKPDLDAHAKIAYEAGAEGVVLLKNNDVLPFDKTTPFALFGTGQIETIKGGTGSGDTHPRYIVSILDGIKEAGLKVDEQLMKRYEDYIAKMRETEQYKPRAGLWGTIEKPKLPENFLSEDEIKVIAERNDVGIIVISRISGEGYDRKPIKGDFYLSDDEFELIQKVSSQFHKLEKKVLVILNIGSPIEIASWRDMVDGILLIWQAGQETGRIVADTLVGKINPSGKLPTTFPKDYKDIPSWNFPGEPVDNPQKVVYEEDIYVGYRYYDTFNVEPAYEFGFGLSYTKFEYKDLNVSLDGDLVKISYVVTNVGKYPGKEISQVYVKAPKGKINKPFQELKAFHKTRLLNPGESETINLEIPLRELASFVKDEWFVEKGEYEIRIGASSRDIRLRKIFSIEKERTFKP val_WT_idx011066 val +isoeugenol CCC(C)C(N=C(O)C(Cc1ccc(O)cc1)N=C(O)C(N=C(O)C(CCCNC(=N)N)N=C(O)C(N)CC(=O)O)C(C)C)C(O)=NC(Cc1cnc[nH]1)C(=O)N1CCCC1C(O)=NC(Cc1ccccc1)C(O)=NC(Cc1cnc[nH]1)C(O)=NC(CC(C)C)C(O)=NC(CC(C)C)C(O)=NC(C(O)=NC(Cc1ccc(O)cc1)C(O)=NC(CO)C(=O)O)C(C)C MDGWRRMPRWGLLLLLWGSCTFGLPTDTTTFKRIFLKRMPSIRESLKERGVDMARLGPEWSQPMKRLTLGNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGITVTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLKEDVFSFYYNRDSENSQSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMKGVSVGSSTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDIPPPTGPTWALGATFIRKFYTEFDRRNNRIGFALAR val_WT_idx011548 val +glycol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY val_WT_idx000452 val +retinol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MFATRQAFNLFQKRAFSASARQSSKVAILGAAGGIGQPLSLLMKLNPRVTELALYDIRGGPGVAADLSHINTNSTVTGYQPTPEGLRDALKGSEIVLIPAGVPRKRGMTRDDLFNTNASIVRDLAKAAADACPNANILVISNPVNSTVPIVAEVFKSKGVYNPKRLFGVTTLDVVRASRFISEVKNTDPANEEVTVVGGHSGVTIVPLISQSNHPDIEGETRDKLVNRIQFGGDEGVKAKDGAGSAALSMAFAGARSPSLCSSGQGVKGVVKPSFVDSPLYKDQGIDFFASRVELGPNGAEKVLPVGKVSPYEEKLLEAAFADLKKNIQKGIDFVKNNP val_WT_idx000702 val +cephalexin NCCc1ccc(O)cc1 MTLQTTPLAATTQAPLGQHPLEQLSAHEIHQARRILADAGLVAETTRFAYLGLIEPPKAVFQADAADAPRLVRAMLWDAAQSRSLDVRLSLATGLVLDQRELNPEIDGQLPVLLEEFGIIEDILAVDPQWNAALASRGLTPAQVRVAPLSAGVFEYGNEEGKRLLRGLGFRQDHPADHPWAHPIDGLVAFVDIENRRVNHLIDDGPVPVPEVNGNYTDPTIHGELRTDLKPIEITQPEGPSFTLEGNHLSWAGWDLRVGFDAREGLVLHQLHHSHQGRRRPVVHRASISEMVVPYGDPSPYRSWQNYFDSGEYLVGRDANSLKLGCDCLGDITYMSPVVADDFGNPRVIENGICIHEEDAGILWKHTDEWAGSNEVRRNRRLVVSFFTTVGNYDYGFYWYLYLDGTIEFEAKATGIVFTAALPDKDYAYASEIAPGLGAPYHQHLFSARLDMMVDGGTNRVEELDLVRLPKGPGNPHGNAFTQKRTVLTRESEAVRDADGTKGRVWHISNPDSLNHLGHPVGYTLYPEGNPTLAMADDSSIASRAAFAKHHLWVTQHAEDELYAAGDFVNQHPGGAGLPSYVAQDRDIDGQDLVVWHSFGLTHFPRPEDWPIMPVDTTGFTLKPHGFFDQNPTLNVPSSSTGHCAPAEQNTGTCGH val_WT_idx007632 val +nad+ O=C(O)CCCCCCCCCCCO MATQGQVITCKAAVAYEPNKPLVIEDVQVAPPQAGEVRIKILYTALCHTDAYTWSGKDPEGLFPCILGHEAAGIVESVGEGVTEVQAGDHVIPCYQAECRECKFCKSGKTNLCGKVRSATGVGIMMNDRKSRFSVNGKPIYHFMGTSTFSQYTVVHDVSVAKIDPTAPLDKVCLLGCGVPTGLGAVWNTAKVEPGSNVAIFGLGTVGLAVAEGAKTAGASRIIGIDIDSKKYETAKKFGVNEFVNPKDHDKPIQEVIVDLTDGGVDYSFECIGNVSVMRAALECCHKGWGTSVIVGVAASGQEISTRPFQLVTGRVWKGTAFGGFKSRTQVPWLVEKYMNKEIKVDEYITHNLTLGEINKAFDLLHEGTCLRCVLDTSK val_WT_idx000156 val +4-nitroacetophenone C=C(CC)C(=O)c1ccc(OCC(=O)O)c(Cl)c1Cl MSGKPVLHYANTRGRMESVRWLLAAAGVEFEEKFLEKKEDLQKLKSDGSLLFQQVPMVEIDGMKMVQTRAILNYIAGKYNLYGKDLKERALIDMYVEGLADLYELIMMNVVQPADKKEEHLANALDKAANRYFPVFEKVLKDHGHDFLVGNKLSRADVHLLETILAVEESKPDALAKFPLLQSFKARTSNIPNIKKFLQPGSQRKPRLEEKDIPRLMAIFH val_WT_idx002361 val +1-chloro-2,4-dinitrobenzene OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O MRYGHFDDEAREYVITTPHTPYPWINYLGSEQFFSLLSHQAGGYSFYRDAKMRRLTRYRYNNIPADAGGRYLYVNDGGDVWTPSWLPVKADLDHFEARHGLGYSTITGERNGVRVETLFFVPVGENAEVQKVTVTNTSDSYKSLTLFSFVEFCLWDAQDDQTDYQRNLSIGEVEVEQESPHGSAIYHRTEYRERRDHYAVFAVNTQAEGFDTDRDTFVGAYNSLGEAAVPLKGESANSVASGWYPIGSHSVAVSLAPGESRELVYVLGYVENPDEEKWADDAKQVVNKERAHALLSRFATSEQTDAAFAALKDYWTDLLSTYSVSSNDEKLDRMVNIWNQYQCMVTFNMSRSASFFETGIGRGMGFRDSNQDLLGFVHLIPERARERIIDIASTQFADGSAYHQYQPLTKRGNNDIGSGFNDDPLWLIAGTAAYIKETGDFSILDEPVPFDNEPGSEVPLFEHLTRSFEFTVTHRGPHGLPLIGRADWNDCLNLNCFSTTPGESFQTIENQAGGVAESTFIAAQFVLYGEQYAELAARRGLADVADRARGHVAEMRDALLTDGWDGSWFLRAYDYYGNPIGTDAHDEGKIWIEPQGFAVMAGVGVGEGPQDTDAPAIKALDSVNEMLATDHGMVLQYPAYTTYQVHMGGVSTYPPGYKENGGIFCHANPWVIIAETVVGRGGRAFDYYKRITPAYREDISDVHRLEPYVYAQMIAGKEAVRHGEAKNSWLTGTAAWNFVTVSQYLLGVRPEYDGLVVDPQIGPDVPSFTVTRVARGATYEITVTNSGTDGSRGRLVVDGTPVEGNLVPYAPAGSTVRVDVTL val_MD_idx005287 val +syringaldazine [Ca+2] MTGVPETVFEELKRYVGWGDGDERALRSLHGAAAPHFPRLAEEFYDRILGHEGARTALVGGESQVGHLKVTMIAWLDELLGGPWDEAYWDRRYRIGRVHVRIGLPQHYMFGAMNVHRTGLARLAYERFHGDPPELERVRNALGKVLDLELAVMLHTYREDLLAQQARVERLSTFGQLVGSIGHDLRNPLGVIETSLYILRTRTGEDERARKHLDRIGEQLGVANGIITNLLDMIRDRPLAREPVELAAVVGGAAESVRRPTGVSLALEGLDALPPVEGDPGQLRQVFVNLLENAVFAASPEGVVAVRASRADGLVALDVEDSGPGVDPATRRRLFEPLITTKDKGIGLGLALVKRIAERHGGTVEYSDRPGGGARFTVRLPA val_WT_idx002721 val +l-ascorbate OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]3O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O MALTRNRPFVVVLLLGFVIMSTITIGAQSIGVCYGRNGNNLPSASQVINLYKSNGIGSMRIYDPNSDTLQALRGSDIELILDVPNTDLQSLASDASAAATWVQNNVVNYASEVKFRYIAVGNEVLPTGSNAQYAQYVLPAMKNVQSAITSAGLQDQIKVSTATFSAVLGKSYPPSEGSFSDDVSSFINPIISFLAENGSPLLANIYPYFSYTGDTQNIRLDYALFTASGVVVQDGSYQYQNLFDALLDALYAALEKAGGSNLKIVVSESGWPSEGGTAATVDNARTYYKNLINHVKGGTPRKSGAIETYLFAMFDENQKTGLETEKHFGLFTPGQESKYQISFS val_WT_idx011303 val +cinnamoyl-coa CC(=O)O[C@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](O)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@@H](N=C(O)c4ccccc4)c4ccccc4)C[C@@](O)([C@@H](OC(=O)c4ccccc4)[C@H]21)C3(C)C MAGSTEFVVRSLERVMVAPSQPSPKAFLQLSTLDNLPRVRENIFNTLLVYNASDRVSVDPAKVIRQALSKVLVYYSPFAGRLRKKENGDLEVECTGEGALFVEAMADTDLSVLGDLDDYSPSLEQLLFCLPPDTDIEDIHPLVVQVTRFTCGGFVVGVSFCHGICDGLGAGQFLIAMGEMARGEIKPSSEPIWKRELLKPEDPLYRFQYYHFQLICPPSTFGKIVQGSLVITSETINCIKQCLREESKEFCSAFEVVSALAWIARTRALQIPHSENVKLIFAMDMRKLFNPPLSKGYYGNVVGTVCAMDNVKDLLSGSLLRVVRIIKKAKVSLNEHFTSTIVTPRSGSDESINYENIVGFGDRRRLGFDEVDFGWGHADNVSLVQHGLKDVSVVQSYFLFIRPPKNNPDGIKILSFMPPSIVKSFKFEMETMTNKYVTKP val_MD_idx005017 val +acarbose CCCCCCCCCCCCCCO MATFVELSTKAKMPIVGLGTWKSPLGKVKEAVKVAIDAGYRHIDCAYVYQNEHEVGEAIQEKIQEKAVKREDLFIVSKLWPTFFERPLVRKAFEKTLKDLKLSYLDVYLIHWPQGFKSGDDLFPKDDKGNAIGGKATFLDAWEAMEELVDEGLVKALGVSNFSHFQIEKLLNKPGLKYKPVTNQVECHPYLTQEKLIQYCHSKGITVTAYSPLGSPDRPWAKPEDPSLLEDPKIKEIAAKHKKTAAQVLIRFHIQRNVIVIPKSVTPARIVENIQVFDFKLSDEEMATILSFNRNWRACNVLQSSHLEDYPFNAEY val_WT_idx005158 val +4-hydroxy-2-oxopentanoate CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O MATSTETISSLAQPFVHLENPINSPLVKETIRPRNDTTITPPPTQWSYLCHPRVKEVQDEVDGYFLENWKFPSFKAVRTFLDAKFSEVTCLYFPLALDDRIHFACRLLTVLFLIDDVLEHMSFADGEAYNNRLIPISRGDVLPDRTKPEEFILYDLWESMRAHDAELANEVLEPTFVCMRAQTDRARLSIHELGHYLEYREKDVGKALLSALMRFSMGLRLSADELQDMKALEANCAKQLSVVNDIYSYDKEEEASRTGHKEGAFLCSAVKVLAEESKLGIPATKRVLWSMTREWETVHDEIVAEKIASPDGCSEAAKAYMKGLEYQMSGNEQWSKTTRRYN val_MD_idx008346 val +2-phenylacetamide CC[C@H](C)[C@H](N=C(O)[C@H](Cc1ccc(O)cc1)N=C(O)[C@@H](N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@@H](N)CC(=O)O)C(C)C)C(O)=N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(O)=N[C@@H](Cc1ccccc1)C(=O)O MNFAEREGSKRYCIQTKHVAILCAVVVGVGLIVGLAVGLTRSCDSSGDGGPGTAPAPSHLPSSTASPSGPPAQDQDICPASEDESGQWKNFRLPDFVNPVHYDLHVKPLLEEDTYTGTVSISINLSAPTRYLWLHLRETRITRLPELKRPSGDQVQVRRCFEYKKQEYVVVEAEEELTPSSGDGLYLLTMEFAGWLNGSLVGFYRTTYTENGQVKSIVATNHEPTDARKSFPCFDEPNKKATYTISITHPKEYGALSNMPVAKEESVDDKWTRTTFEKSVPMSTYLVCFAVHQFDSVKRISNSGKPLTIYVQPEQKHTAEYAANITKSVFDYFEEYFAMNYSLPKLDKIAIPDFGTGAMENWGLITYRETNLLYDPKESASSNQQRVATVVAHELVHQWFGNIVTMDWWEDLWLNEGFASFFEFLGVNHAETDWQMRDQMLLEDVLPVQEDDSLMSSHPIIVTVTTPDEITSVFDGISYSKGSSILRMLEDWIKPENFQKGCQMYLEKYQFKNAKTSDFWAALEEASRLPVKEVMDTWTRQMGYPVLNVNGVKNITQKRFLLDPRANPSQPPSDLGYTWNIPVKWTEDNITSSVLFNRSEKEGITLNSSNPSGNAFLKINPDHIGFYRVNYEVATWDSIATALSLNHKTFSSADRASLIDDAFALARAQLLDYKVALNLTKYLKREENFLPWQRVISAVTYIISMFEDDKELYPMIEEYFQGQVKPIADSLGWNDAGDHVTKLLRSSVLGFACKMGDREALNNASSLFEQWLNGTVSLPVNLRLLVYRYGMQNSGNEISWNYTLEQYQKTSLAQEKEKLLYGLASVKNVTLLSRYLDLLKDTNLIKTQDVFTVIRYISYNSYGKNMAWNWIQLNWDYLVNRYTLNNRNLGRIVTIAEPFNTELQLWQMESFFAKYPQAGAGEKPREQVLETVKNNIEWLKQHRNTIREWFFNLLESG val_MD_idx007203 val +2-oxo-3-methylbutanoate O=P(O)(O)OP(=O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO MTRRVAIGTDHPAFAIHENLILYVKEAGDEFVPVYCGPKTAESVDYPDFASRVAEMVARKEVEFGVLACGSGIGMSIAANKVPGVRAALCHDHYTAAMSRIHNDANIVCVGERTTGVEVIREIIITFLQTPFSGEERHVRRIEKIRAIEASHAGKKGVQ val_WT_idx013627 val +2-propanol NCC(O)c1ccc(O)cc1 AKPAAENLSLVVHGPGDLRLENYPIPEPGPNEVLLKMHSVGICGSDVHYWQGRIGDFVVKKPMVLGHEASGTVVKVGSLVRHLQPGDRVAIQPGAPRQTDEFCKIGRYNLSPTIFFCATPPDDGNLCRFYKHNANFCYKLPDNVTFEEGALIEPLSVGIHACRRAGVTLGNKVLVCGAGPIGLVNLLAAKAMGAAQVVVTDLSASRLSKAKEVGADFILEISNESPEEIAKKVEGLLGSKPEVTIECTGVETSIQAGIYATHSGGTLVLVGLGSEMTSVPLVHAATREVDIKGVFRYCNTWPMAISMLASKSVNVKPLVTHRFPLEKALEAFETSKKGLGLKVMIKCDPSDQNP val_WT_idx000309 val +h2o2 O=P([O-])([O-])OP(=O)([O-])[O-] MIRLAAIDVDGTLTDRDRLISTKAIESIRSAEKKGLTVSLLSGNVIPVVYALKIFLGINGPVFGENGGIMFDNDGSIKKFFSNEGTNKFLEEMSKRTSMRSILTNRWREASTGFDIDPEDVDYVRKEAESRGFVIFYSGYSWHLMNRGEDKAFAVNKLKEMYSLEYDEILVIGDSNNDMPMFQLPVRKACPANATDNIKAVSDFVSDYSYGEEIGQIFKHFELM val_WT_idx003060 val +coenzyme a Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MNFYSAYQHGFVRVAACTHHTTIGDPAANAASVLDMARACHDDGAALAVFPELTLSGYSIEDVLLQDSLLDAVEDALLDLVTESADLLPVLVVGAPLRHRHRIYNTAVVIHRGAVLGVVPKSYLPTYREFYERRQMAPGDGERGTIRIGGADVAFGTDLLFAASDLPGFVLHVEIAEDMFVPMPPSAEAALAGATVLANLSGSPITIGRAEDRRLLARSASARCLAAYVYAAAGEGESTTDLAWDGQTMIWENGALLAESERFPKGVRRSVADVDTELLRSERLRMGTFDDNRRHHRELTESFRRIDFALDPPAGDIGLLREVERFPFVPADPQRLQQDCYEAYNIQVSGLEQRLRALDYPKVVIGVSGGLDSTHALIVATHAMDREGRPRSDILAFALPGFATGEHTKNNAIKLARALGVTFSEIDIGDTARLMLHTIGHPYSVGEKVYDVTFENVQAGLRTDYLFRIANQRGGIVLGTGDLSELALGWSTYGVGDQMSHYNVNAGVPKTLIQHLIRWVISAGEFGEKVGEVLQSVLDTEITPELIPTGEEELQSSEAKVGPFALQDFSLFQVLRYGFRPSKIAFLAWHAWNDAERGNWPPGFPKSERPSYSLAEIRHWLQIFVQRFYSFSQFKRSALPNGPKVSHGGALSPRGDWRAPSDMSARIWLDQIDREVPKG val_MD_idx009348 val +trifluoroacetophenone CC(O)=NCCCNCCCCNCCCN MGTALVYHEDMTATRLLWDDPECEIERPERLTAALDRLRQRGLEQRCLRLSAREASEEELGLVHSPEYVSLVRETQVLGKEELQALSGQFDAIYFHPSTFHCARLAAGAGLQLVDAVLTGAVQNGLALVRPPGHHGQRAAANGFCVFNNVAIAAAHAKQKHGLHRILVVDWDVHHGQGIQYLFEDDPSVLYFSWHRYEHGRFWPFLRESDADAVGRGQGLGFTVNLPWNQVGMGNADYVAAFLHLLLPLAFEFDPELVLVSAGFDSAIGDPEGQMQATPECFAHLTQLLQVLAGGRVCAVLEGGYHLESLAESVCMTVQTLLGDPAPPLSGPMAPCQSALESIQSARAAQAPHWKSLQQQDVTAVPMSPSSHSPEGRPPPLLPGGPVCKAAASAPSSLLDQPCLCPAPSVRTAVALTTPDITLVLPPDVIQQEASALREETEAWARPHESLAREEALTALGKLLYLLDGMLDGQVNSGIAATPASAAAATLDVAVRRGLSHGAQRLLCVALGQLDRPPDLAHDGRSLWLNIRGKEAAALSMFHVSTPLPVMTGGFLSCILGLVLPLAYGFQPDLVLVALGPGHGLQGPHAALLAAMLRGLAGGRVLALLEENSTPQLAGILARVLNGEAPPSLGPSSVASPEDVQALMYLRGQLEPQWKMLQCHPHLVA val_WT_idx011740 val +penicillin g N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSVGFIGAGQLAYALARGFTAAGILSAHKIIASSPEMNLPTVSALRKMGVNLTRSNKETVKHSDVLFLAVKPHIIPFILDEIGADVQARHIVVSCAAGVTISSVEKKLMAFQPAPKVIRCMTNTPVVVQEGATVYATGTHALVEDGQLLEQLMSSVGFCTEVEEDLIDAVTGLSGSGPAYAFMALDALADGGVKMGLPRRLAIQLGAQALLGAAKMLLDSEQHPCQLKDNVCSPGGATIHALHFLESGGFRSLLINAVEASCIRTRELQSMADQEKISPAALKKTLLDRVKLESPTVSTLTPSSPGKLLTRSLALGGKKD val_WT_idx007728 val +d-glyceraldehyde 3-phosphate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSFRFGQHLIKPSVVFLKTELSFALVNRKPVVPGHVLVCPLRPVERFRDMSPEEVADLFQAAQRVGTVVEKHFQGTSLTFSMQDGPEAGQTVKHVHVHILPRKAGDFHRNDSIYDALEKHDREDKDSPALWRSEEEMAAEAAALRVYFQ val_WT_idx003914 val +co2+ CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O MKKPNGTNGASSSLEPPPSTFQPLCHPLVEEVSKEVDGYFLQHWNFPNEKARKKFVAAGFSRVTCLYFPKALDDRIHFACRLLTVLFLIDDLLEYMSFEEGSAYNEKLIPISRGDVLPDRSIPVEYIIYDLWESMRAHDREMADEILEPVFLFMRAQTDRTRARPMGLGGYLEYRERDVGKELLAALMRFSMGLKLSPSELQRVREIDANCSKHLSVVNDIYSYEKDLYTSKTAHSEGGILCTSVQILAQEADVTAEAAKRVLFVMCREWELRHQLLVARLSAEGLETPGLAAYVEGLEYQMSGNELWSQTTLRYSVVVD val_MD_idx008337 val +angiotensin ii OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O MEKRKIILDCDPGHDDAIAIMMAAKHPAIDLLGITIVAGNQTLDKTLINGLNVCQKLEINVPVYAGMPQPIMRQQIVADNIHGETGLDGPVFEPLTRQAESTHAVKYIIDTLMASDGDITLVPVGPLSNIAVAMRMQPAILPKIREIVLMGGAYGTGNFTPSAEFNIFADPEAARVVFTSGVPLVMMGLDLTNQTVCTPDVIARMERAGGPAGELFSDIMNFYLKTQFENYGLAGGPVHDATCIGYLINPDGIKTQEMYVEVDVNSGPCYGRTVCDELGVLGKPANTKVGITIDTDWFWGLVEECVRGYIKTH val_MD_idx007160 val +nad+ O=P(O)(O)OC1[C@@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)C(OP(=O)(O)OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@H]1OP(=O)(O)O MMKFKPNQTRTYDREGFKKRAACLCFRSEQEDEVLLVSSSRYPDQWIVPGGGMEPEEEPGGAAVREVYEEAGVKGKLGRLLGIFENQDRKHRTYVYVLTVTEILEDWEDSVNIGRKREWFKVEDAIKVLQCHKPVHAEYLEKLKLGCSPANGNSTVPSLPDNNALFVTAAQTSGLPSSVR val_WT_idx003874 val +glycerate 3-phosphate C[C@@H](O)[C@H](N)C(=O)O MRAHYSYLKGDNVAVAQCPASCGELIQGWILGSEKLVSCPVDWYSTVAVTAAPPLINERPLSRAMVERVLAHWQYPAHWSNEIRVDVRSSIPVAKGMASSTADIAATAVATAHHLGHSLDETTLAQLCVSIEPTNSTVFHQLTLFDHNNAATQIACEPPPPIDLLVLESPVTLRTQDYHRLPRQQKLIASSATLQQAWNLVQEACITQNPLRLGEAATLSAIASQTLLPKPGFTALLSLVEECDLYGLNVAHSGSVVGLMLDRKRHDIARLKGKLAEKKLTRHWPKQHLLKMVTGGVKLQ val_MD_idx005997 val +benzo[a]pyrene-7,8-diol O=C(O)[C@H]1CSC(c2nc3ccc(O)cc3s2)=N1 MEDAKNIKKGPAPFYPLEDGTAGEQLHKAMKRYALVPGTIAFTDAHIEVNITYAEYFEMSVRLAEAMKRYGLNTNHRIVVCSENSLQFFMPVLGALFIGVAVAPANDIYNERELLNSMNISQPTVVFVSKKGLQKILNVQKKLPIIQKIIIMDSKTDYQGFQSMYTFVTSHLPPGFNEYDFVPESFDRDKTIALIMNSSGSTGLPKGVALPHRTACVRFSHARDPIFGNQIIPDTAILSVVPFHHGFGMFTTLGYLICGFRVVLMYRFEEELFLRSLQDYKIQSALLVPTLFSFFAKSTLIDKYDLSNLHEIASGGAPLSKEVGEAVAKRFHLPGIRQGYGLTETTAAILITPEGDDKPGAVGKVVPFFEAKVVDLDTGKTLGVNQRGELCVRGPMIMSGYVNNPEATNALIDKDGWLHSGDIAYWDEDEHFFIVDRLKSLIKYKGYQVAPAELESILLQHPNIFDAGVAGLPDDDAGELPAAVVVLEHGKTMTEKEIVDYVASQVTTAKKLRGGVVFVDEVPKGLTGKLDARKIREILIKAKKGGKSKL val_MD_idx003600 val +4-methylnicotinamide CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)O MYYSNGNYEAFARPKKPEGVDNKSAYLVGSGLASLAAASFLIRDGQMKGENIHILEELDLPGGSLDGILNPERGYIMRGGREMENHFECLWDLFRSVPSLEVEDASVLDEFYWLNKEDPNYSKCRVIENRGQRLESDGKMTLTKKANKEIIQLCLMKEEQLNDVKISDVFSKDFLDSNFWIYWKTMFAFEPWHSAMEMRRYLMRFIHHIGGLADFSALKFTKFNQFESLVMPLIEHLKAKNVTFEYGVTVKNIQVECSKESKVAKAIDIVRRGNEESIPLTENDLVFVTNGSITESTTYGDNDTPAPPTSKPGGAWQLWENLSTQCEEFGNPAKFYKDLPEKSWFVSATATTNNKEVIDYIQKICKRDPLSGRTVTGGIVTVDDSNWQLSFTLNRQQQFKNQPDDQVSVWIYALYSDERGERTNKTIVECSGKEICEEWLYHMGVPEEKISALAAECNTIPSYMPYITAYFMPRKEGDRPLVVPHGSKNIAFIGNFAETERDTVFTTEYSVRTAMEAVYKLLEVDRGVPEVFASVYDVRILLHALSVLNDGKKLDEIDMPFYERLVEKRLLKKASGTFIEELLEEANLI val_WT_idx013020 val +2-phospho-d-glycerate CC(=O)C(=O)[O-] MFTGSIVAIVTPMDEKGNVCRASLKKLIDYHVASGTSAIVSVGTTGESATLNHDEHADVVMMTLDLADGRIPVIAGTGANATAEAISLTQRFNDSGIVGCLTVTPYYNRPSQEGLYQHFKAIAEHTDLPQILYNVPSRTGCDLLPETVGRLAKVKNIIGIKEATGNLTRVNQIKELVSDDFVLLSGDDASALDFMQLGGHGVISVTANVAARDMAQMCKLAAEGHFAEARVINDRLMPLHNKLFVEPNPIPVKWACKELGLVATDTLRLPMTPITDSGRETVRAALKHAGLL val_MD_idx008445 val +catechol O=C(O)[C@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@H](O)[C@@H](O)[C@@H]1O MVRPQRNKKRFILILNGVWNLEVTSKDRPIAVPGSWNEQYQDLCYEEGPFTYKTTFYVPKELSQKHIRLYFAAVNTDCEVFLNGEKVGENHIEYLPFEVDVTGKVKSGENELRVVVENRLKVGGFPSKVPDSGTHTVGFFGSFPPANFDFFPYGGIIRPVLIEFTDHARILDIWVDTSESEPEKKLGKVKVKIEVSEEAVGQEMTIKLGEEEKKIRTSNRFVEGEFILENARFWSLEDPYLYPLKVELEKDEYTLDIGIRTISWDEKRLYLNGKPVFLKGFGKHEEFPVLGQGTFYPLMIKDFNLLKWINANSFRTSHYPYSEEWLDLADRLGILVIDEAPHVGITRYHYNPETQKIAEDNIRRMIDRHKNHPSVIMWSVANEPESNHPDAEGFFKALYETANEMDRTRPVVMVSMMDAPDERTRDVALKYFDIVCVNRYYGWYIYQGRIEEGLQALEKDIEELYARHRKPIFVTEFGADAIAGIHYDPPQMFSEEYQAELVEKTIRLLLKKDYIIGTHVWAFADFKTPQNVRRPILNHKGVFTRDRQPKLVAHVLRRLWSEV val_WT_idx011268 val +xylitol CC(=O)C(=O)[O-] LLVYDNLLLNDKNEMNKDSSYDKKTNALDNYKNDSTIDMEKK val_WT_idx000577 val +ethanol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSTAGKVIKCKAAVLWEEKKPFSIEEVEVAPPKAHEVRIKMVATGICRSDDHVVSGTLVTPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFTPQCGKCRVCKHPEGNFCLKNDLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVTALSCCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGAIFGGFKSKDSVPKLVADFMAKKFALDPLITHVLPFEKINEGFDLLRSGESIRTILTF val_WT_idx000078 val +d-tryptophan CC(C)C[C@H](N=C(O)[C@H](Cc1ccccc1)N=C(O)CN=C(O)CN=C(O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O MRLFLLALLATLAVTQALVKEEIQAKEYLENLNKELAKRTNVETEAAWAYGSNITDENEKKKNEISAELAKFMKEVASDTTKFQWRSYQSEDLKRQFKALTKLGYAALPEDDYAELLDTLSAMESNFAKVKVCDYKDSTKCDLALDPEIEEVISKSRDHEELAYYWREFYDKAGTAVRSQFERYVELNTKAAKLNNFTSGAEAWLDEYEDDTFEQQLEDIFADIRPLYQQIHGYVRFRLRKHYGDAVVSETGPIPMHLLGNMWAQQWSEIADIVSPFPEKPLVDVSAEMEKQGYTPLKMFQMGDDFFTSMNLTKLPQDFWDKSIIEKPTDGRDLVCHASAWDFYLTDDVRIKQCTRVTQDQLFTVHHELGHIQYFLQYQHQPFVYRTGANPGFHEAVGDVLSLSVSTPKHLEKIGLLKDYVRDDEARINQLFLTALDKIVFLPFAFTMDKYRWSLFRGEVDKANWNCAFWKLRDEYSGIEPPVVRSEKDFDAPAKYHISADVEYLRYLVSFIIQFQFYKSACIKAGQYDPDNVELPLDNCDIYGSAAAGAAFHNMLSMGASKPWPDALEAFNGERIMSGKAIAEYFEPLRVWLEAENIKNNVHIGWTTSNKCVSS val_WT_idx003398 val +(r)-s-lactoylglutathione N=C(O)C[C@H](N)C(=O)O MAANAAGPASRYDVTLDQSDAELVEEIAWKLATQATGRPDDAEWVEAARNAWHAWPATLRRDLAGFRRDSGPDGAIVLRGLPVDSMGLPPTPRVNGSVQREASLGAAVLLMTACGLGDPGAFLPEKNGALVQDVVPVPGMEEFQGNAGSTLLTFHNENAFHEHRPDFVMLLCLRADPTGRAGLRTACVRRVLPLLSDSTVDALWAPEFRTAPPPSFQLSGPEEAPAPVLLGDRSDPDLRVDLAATEPVTERAAEALRELQAHFDATAVTHRLLPGELAIVDNRVTVHGRTEFTPRYDGTDRWLQRTFVLTDLRRSRAMRPADGYVLGAAPQPA val_WT_idx006668 val +meropenem N=C(O)c1cccnc1 MKKKALLNIDYTIDFVAEDGALTTGKPGQAIESKIVQITKAFADQGDYVVFAIDAHQPDDEYHPEQQLFPPHNIVGTKGRQLFGELETLYQRIKEQENVYYFDKTRYSAFAGTDLELKLRERGIEEVHLVGVATDICVLHTAVDAYNKGFRIVIHQDAVASFNQVGHEWALGHFEQSIGAEVR val_MD_idx007305 val +cefuroxime CC[C@@H](C)[C@@H](N)C(=O)O MRDCGRAVVVGCGVIGLSAALVLRERGFGVRVVAREPPERTTSAVAAAVWYPYRAYPEDRVLRWGARTYEVFRGLAADPRSGVRLREGVELLRRTSTGEPWWRGAVSGFRRCRREELPPGCRGGYRFVAPVAEMPAYLAYLLGRFREAGGELELREVSSLEEVAGGADVAVNCSGAGARKLVGDPAVFPIRGQVLRVANPGLERFMLDEENPEGLTYIVPRTEDCVLGGTAEEGSWSTRPDPVTAYSILHRCTALEPRLQGAPVLEHRAGLRPGRPEVRLERTTLPDGTPCIHNYGHGGSGVTLSWGCAEEAAELAAAALDRNP val_WT_idx007657 val +propionaldehyde N=C(N)NCCCC(N)(C(=O)O)C(=O)c1ccccc1 MAPKRVVQLSLKMPTHAVCVVGVEAHVDIHSDVPKGANSFRVSGSSGVEVFMVYNRTRVKEPIGKARWPLDTDADMVVSVGTASKELKDFKVRVSYFGEQEDQALGRSVLYLTGVDISLEVDTGRTGKVKRSQGDKKTWRWGPEGYGAILLVNCDRDNHRSAEPDLTHSWLMSLADLQDMSPMLLSCNGPDKLFDSHKLVLNVPFSDSKRVRVFCARGGNSLSDYKQVLGPQCLSYEVERQPGEQEIKFYVEGLTFPDADFLGLVSLSVSLVDPGTLPEVTLFTDTVGFRMAPWIMTPNTQPPEELYVCRVMDTHGSNEKFLEDMSYLTLKANCKLTICPQVENRNDRWIQDEMEFGYIEAPHKSFPVVFDSPRNRGLKDFPYKRILGPDFGYVTREIPLPGPSSLDSFGNLDVSPPVTVGGTEYPLGRILIGSSFPKSGGRQMARAVRNFLKAQQVQAPVELYSDWLSVGHVDEFLTFVPTSDQKGFRLLLASPSACLKLFQEKKEEGYGEAAQFDGLKHQAKRSINEMLADRHLQRDNLHAQKCIDWNRNVLKRELGLAESDIVDIPQLFFLKNFYAEAFFPDMVNMVVLGKYLGIPKPYGPIINGRCCLEEKVQSLLEPLGLHCIFIDDYLSYHELQGEIHCGTNVRRKPFPFKWWNMVP val_WT_idx012186 val +naringenin CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O MVTVFGILNLTEDSFF val_WT_idx011856 val +mandelonitrile O=C([O-])[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO MEQTWRWYGPNDPVSLADVRQAGATGVVTALHHIPNGEVWSVEEILKRKAIIEDAGLVWSVVESVPIHEDIKTHTGNYEQWIANYQQTLRNLAQCGIRTVCYNFMPVLDWTRTDLEYVLPDGSKALRFDQIEFAAFEMHILKRPGAEADYTEEEIAQAAERFATMSDEDKARLTRNIIAGLPGAGEGYTLDQFRKHLELYKDIDKAKLRENFAVFLKAIIPVAEEVGVRMAVHPDDPPRPILGLPRIVSTIEDMQWMVDTVNSMANGFTMCTGSYGVRADNDLVDMIKQFGPRIYFTHLRSTMREDNPKTFHEAAHLNGDVDMYEVVKAIVEEEHRRKAEGKEDLIPMRPDHGHQMLDDLKKKTNPGYSAIGRLKGLAEVRGVELAIQRAFFSR val_MD_idx008276 val +maltose OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O MFAWSTPVALAAVLAVTLGQALRQQNETTKRELEEYIADKKAEINPRYRPHYHISPPVGWMNDPNGFSYYKEKFHLFYQFYPYDSVWGPMHWGHVSSSNLIDWEHLPTALIPETEMCFSGGAVVHGDDLVLLYTGRVTTDTDPFYNETQYLAFSNDGVNFRKYEGNPVLSYVPDNSADFRDPKIWKFKDHWYVVIGSSSNKRGRVLLYRSGDLFNWEFLSVLGESDGDMGYMWACPDLFELGGKTIFLWSPQGLEPKGDRYKNTYQTGYYIGELDYETFEFKTDKYFQELDYGHDFYATQTIQGDGKTYLIGWFNMWEVPHLEKEDGWAGTTTLVRELQLIGTRITMNPLEGIQDLRTDSVHNGDLEPQQAIEFGPTAEIILQGCLDQKIELLIQGKEGGLVTTVTWDPEVGKVIVNRSGEVRQVEWVPIGKTSWRLFLDASSLELFCGEGEVVFSSRIFSDGDWVVKNSSPQTLSVEAYRLRRSVPA val_MD_idx006993 val +glyoxylate CC(=O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MTQRIAYVTGGMGGIGTAICQRLAKDGFRVVAGCGPNSPRREKWLELQKALGFDFIASEGNVADWDSTKTAFDKVKSEVGEVDVLINNAGITRDVVFRKMTRADWDAVIDTNLTSLFNVTKQVIDGMADRGWGRIVNISSVNGQKGQFGQTNYSTAKAGLHGFTMALAQEVATKGVTVNTVSPGYIATDMVKAIRQDVLDKIVATIPVKRLGLPEEIASICAWLSSEESGFSTGADFSLNGGLHMG val_MD_idx002523 val +2-phospho-d-glycerate CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MGSGKSPKRVKADTFSHLMHLGSRDFEAGKLDAKPITTMGWFYFAEPVDMEVLRNEVHEKLVDKVFRYRAVPRERKGWTYWEEAGPIDDAYHFQHHAGFEDEQHWQEYLQQLVDDGLDYSKPWWRYVVVDKLPCGRAAVIGIADHTHADGASAVSALLSMCEGQGDNPVFSKKTSSGAGSKKGKRAAGRGRKLSGYERLVALWEGVWGPISEQILANDVQSRLKQPSGKFPKHWRFATTPPGEHLDVKMLKEIKDRVPGATVNDVMLALTALGIKEYYKSINDPIMQGTADLRGTLAANVRPSGVDYLSDKWFGNHIVVQTARYPLHEGRVETLLSFRDQSRMRKASPDMIVRRYLMEAMSYLPRDKVVEIVVEANAKFSIMISNVLFSLTKLSLFGQEIEDVRFVACSPLGFYAGAATYVDKVSFGLVATEDVKTDPSVMLPLFRSECEKLHKEVMALDPDYFEKQDKPLAVSPALVSALAALLVAILLSVLLL val_WT_idx008419 val +atp Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MRAHYSYLKGDNVAVAQCPASCGQLIQGWILGSEKLVSCPVDWYSTVAVTAAPPLINERPLSRAMVERVLAHWQYPAHWSNEIRVDVRSSIPVAKGMASSTADIAATAVATAHHLGHSLDETTLAQLCVSIEPTDSTVFHQLTLFDHNNAATQIACEPPPPIDLLVLESPVTLRTQDYHRLPRQQKLIASSATLQQAWNLVQEACITQNPLRLGEAATLSAIASQTLLPKPGFTALLSLVEECDLYGLNVAHSGSVVGLMLDRKRHDIARLKGKLAEKKLTRHWPKQHLLKMVTGGVKLQ val_MD_idx006001 val +mn2+ OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O MENGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYGEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMMEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGMSTVPEVIVARHCGLRVFGFSLITNKVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLPDKAS val_MD_idx005444 val +methanol O=C1C(=O)c2ccccc2-c2ccccc21 MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEATKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAVEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY val_WT_idx000375 val +nadp+ CCCC=O MQHKLLINGELVSGEGEKQPVYNPATGDVLLEIAEASAEQVDAAVRAADAAFAEWGQTTPKVRAECLLKLADVIEENGQVFAELESRNCGKPLHSAFNDEIPAIVDVFRFFAGAARCLNGLAAGEYLEGHTSMIRRDPLGVVASIAPWNYPLMMAAWKLAPALAAGNCVVLKPSEITPLTALKLAELAKDIFPAGVINILFGRGKTVGDPLTGHPKVRMVSLTGSIATGEHIISHTASSIKRTHMELGGKAPVIVFDDADIEAVVEGVRTFGYYNAGQDCTAACRIYAQKGIYDTLVEKLGAAVATLKSGAPDDESTELGPLSSLAHLERVGKAVEEAKATGHIKVITGGEKRKGNGYYYAPTLLAGALQDDAIVQKEVFGPVVSVTPFDNEEQVVNWANDSQYGLASSVWTKDVGRAHRVSARLQYGCTWVNTHFMLVSEMPHGGQKLSGYGKDMSLYGLEDYTVVRHVMVKH val_WT_idx001517 val +atp O=C([O-])[C@H](O)CO MKQIAFIGLGHMGAPMATNLLKAGYLLNVFDLVQSAVDGLVAAGASAARSARDAVQGADVVISMLPASQHVEGLYLDDDGLLAHIAPGTLVLECSTIAPTSARKIHAAARERGLAMLDAPVSGGTAGAAAGTLTFMVGGDAEALEKARPLFEAMGRNIFHAGPDGAGQVAKVCNNQLLAVLMIGTAEAMALGVANGLEAKVLAEIMRRSSGGNWALEVYNPWPGVMENAPASRDYSGGFMAQLMAKDLGLAQEAAQASASSTPMGSLALSLYRLLLKQGYAERDFSVVQKLFDPTQGQ val_WT_idx005688 val +co2 N[C@H](C[NH3+])C(=O)O MHELIKYQFNTRRKKYGTGAALSLLNGNVGHEVLAFHKKLPNYAVTPLHNLAHLSQRLGLGSIHIKDESWRFGLNAFKGLGGSYAVGKYLADKLQCDINSLSFAALNTPEIKEKIKDCVFVTATSGNHGRGVAWAAEQLGLKAVVYMPKGSSLIRAENIRHHGAECTITDLNYDDAVRLAHRMAQTKGWVLLQDTAWTGYEEIPTWIMQGYMTLAVEAYEQLAETNSPLPTHLILQAGVGSFAGSVMGYFVEKMQENIPNIIVVEPHQANCLYQSAVMDDGQPHCVTGDMATIMAGLACGEPNIISWPIIRDNTSCFISADDCLAAKGMRISAAPRPGTDTPFISGESGAIGVGLLYELMNNMHYQDLANRLQLDASAHVLLISTEGDTSPDIYEDIVWNGRSA val_MD_idx008365 val +nad+ O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MSSVSMNAEAAAKFKLFEDKMVAEKMNSAAILAFKNSYAALSSGSSGMIEEASIDPATDVPYLEGDIKGKVQGGEKYLPQTVVLKLNGGLGTSMGLDKAKSLLPVKGDDSFLDLTAKQVIKMRKTFGSNVRFMLMNSFSTSEDTLEFLQKYPELANDPNLELVQNKVPKVDVKTMEPASWPANPSKEWCPPGHGDLYAALSGSGKLDELLAEGIKYMFVSNSDNLGATLDLDLLAYFASTDKPFLMECCERTESDKKGGHLAKRKSDGQFILRESAQCAKDDEASFQDTDKHKFFNTNNLWVRLDKLKEAIEASGGLIPLAMIKNGKTVDPQDDTSPKVFQLETAMGAAIECFPGAGAVAVPRTRFAPVKKCNDLLLLRSDAYVVNEHFNIVLAPERNGVAPVVALDAKKYKLVQQLDAAMAVTPSLIGCDRLTVTGEVRLVGETVFKGTCSVVNKAGESKALPPGEYVDASVDLTSAEGA val_WT_idx010194 val +tazobactam CC(O)=NCCCNCCCCNCCCN MESRKNSDRQMRRANCFSAGERMKTRSPSVIVIGGGFGGISAARTLQDASFQVMVLESRDRIGGRVHTDYSFGFPVDLGASWLHGVCKENPLAPVIGRLGLPLYRTSGDNSVLYDHDLESYALFDMDGNQVPQELVTQIGVTFERILEEINKVRDEQDADISISQAFSIVFSRKPELRLEGLAHNVLQWYVCRMEGWFAADAETISAKCWDQEELLPGGHGLMVRGYRPVINTLAKGLDIRVGHRVTKIVRRYNGVKVTTENGQTFVADAAVIAVPLGVLKSGTIKFEPKLPEWKQEAINDLGVGIENKIILHFEKVFWPKVEFLGVVAETSYGCSYFLNLHKATGHPVLVYMPAGQLAKDIEKMSDEAAANFAVLQLQRILPDALPPVQYLVSRWGSDVNSMGSYSYDIVGKPHDLYERLRVPVDNLFFAGEATSSSFPGSVHGAYSTGLMAAEDCRMRVLERYGELDLFQPVMGEEGPASVPLLISRL val_WT_idx007813 val +cephaloridine N[C@H](CCC[C@H](N)C(=O)O)C(=O)O MDKLRVAVVGYGNVGRYALEAVQAAPDMELVGVVRRKVLAATPPELTGVRVVTDISQLEGVQGALLCVPTRSVPEYAEAMLRRGIHTVDSYDIHGDLADLRRRLDPVAREHGAAAVISAGWDPGTDSIIRALLEFMAPKGITYTNFGPGMSMGHSVAVKAIPGVRDALSMTIPAGMGVHKRAVYVELEPGADFAEVERAIKTDPYFVRDETRVTQVESVSALMDVGHGVVMERKGVSGATHNQLFRFEMRINNPALTAQVMVAALRAAARQKPGCYTMIEIPVIDYLPGDREAWIRKLV val_WT_idx007505 val +nadph O=C(O)CC(C(=O)O)C(O)C(=O)O MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM val_WT_idx000786 val +nadph O=C(O)c1cc(O)nc(=O)n1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O MKPYQRQFIEFALNKQVLKFGEFTLKSGRKSPYFFNAGLFNTGRDLALLGRFYAEALVDSGIEFDLLFGPAYAGIPIATTTAVALAEHHDKDLPYCFNRKEAKDHGEGGSLVGSALQGRVMLVDDVITAGTAIRESMEIIQAHGATLAGVLISLDRQERGRGEISAIQEVERDYGCKVISIITLKDLIAYLEEKPDMAEHLAAVRAYREEFGV val_MD_idx001134 val +atp O=C(O)CC(=O)C(=O)O MAKEPVRVLVTGAAGQIGYALVPMIARGIMLGADQPVILHMLDIPPAAEALNGVKMELIDAAFPLLKGVVATTDAVEGCTGVNVAVMVGGFPRKEGMERKDVMSKNVSIYKSQAAALEKHAAPNCKVLVVANPANTNALILKEFAPSIPEKNISCLTRLDHNRALGQISERLSVPVSDVKNVIIWGNHSSSQYPDVNHAKVQTSSGEKPVRELVKDDAWLDGEFISTVQQRGAAIIKARKLSSALSAASSACDHIRDWVLGTPEGTFVSMGVYSDGSYSVPSGLIYSFPVTCRNGDWSIVQGLPIDEVSRKKMDLTAEELKEEKDLAYSCLS val_WT_idx005647 val +acetyl-coa CCOP(=O)(OCC)Oc1ccc([N+](=O)[O-])cc1 MRIPLVGKDSIESKDIGFTLIHEHLRVFSEAVRQQWPHLYNEDEEFRNAVNEVKRAMQFGVKTIVDPTVMGLGRDIRFMEKVVKATGINLVAGTGIYIYIDLPFYFLNRSIDEIADLFIHDIKEGIQGTLNKAGFVKIAADEPGITKDVEKVIRAAAIANKETKVPIITHSNAHNNTGLEQQRILTEEGVDPGKILIGHLGDTDNIDYIKKIADKGSFIGLDRYGLDLFLPVDKRNETTLRLIKDGYSDKIMISHDYCCTIDFGTAKPEYKPKLAPRWSITLIFEDTIPFLKRNGVNEEVIATIFKENPKKFFS val_MD_idx006613 val +acetyl-coa O=C(O)CCC(=O)C(=O)O MSVSAFNRRWAAVILEALTRHGVRHICIAPGSRSTPLTLAAAENSAFIHHTHFDERGLGHLALGLAKVSKQPVAVIVTSGTAVANLYPALIEAGLTGEKLILLTADRPPELIDCGANQAIRQPGMFASHPTHSISLPRPTQDIPARWLVSTIDHALGTLHAGGVHINCPFAEPLYGEMDDTGLSWQQRLGDWWQDDKPWLREAPRLESEKQRDWFFWRQKRGVVVAGRMSAEEGKKVALWAQTLGWPLIGDVLSQTGQPLPCADLWLGNAKATSELQQAQIVVQLGSSLTGKRLLQWQASCEPEEYWIVDDIEGRLDPAHHRGRRLIANIADWLELHPAEKRQPWCVEIPRLAEQAMQAVIARRDAFGEAQLAHRICDYLPEQGQLFVGNSLVVRLIDALSQLPAGYPVYSNKGASGIDGLLSTAAGVQRASGKPTLAIVGDLSALYDLNALALLRQVSAPLVLIVVNNNGGQIFSLLPTPQSERERFYLMPQNVHFEHAAAMFELKYHRPQNWQELETAFADAWRTPTTTVIEMVVNDTDGAQTLQQLLAQVSHL val_MD_idx004992 val +3-chloro-cis,cis-muconate C[C@@H](N)C(=O)O MKLLEQIEKWAAETPDQTAFVWRDAKITYKQLKEDSDALAHWISSEYPDDRSPIMVYGHMQPEMIINFLGCVKAGHAYIPVDLSIPADRVQRIAENSGAKLLLSATAVTVTDLPVRIVSEDNLKDIFFTHKGNTPNPEHAVKGDENFYIIYTSGSTGNPKGVQITYNCLVSFTKWAVEDFNLQTGQVFLNQAPFSFDLSVMDIYPSLVTGGTLWAIDKDMIARPKDLFASLEQSDIQVWTSTPSFAEMCLMEASFSESMLPNMKTFLFAGEVLPNEVARKLIERFPKATIMNTYGPTEATVAVTGIHVTEEVLDQYKSLPVGYCKSDCRLLIMKEDGTIAPDGEKGEIVIVGPSVSVGYLGSPELTEKAFTMIDGERAYKTGDAGYVENGLLFYNGRLDFQIKLHGYRMELEEIEHHLRACSYVEGAVIVPIKKGEKYDYLLAVVVPGEHSFEKEFKLTSAIKKELNERLPNYMIPRKFMYQSSIPMTPNGKVDRKKLLSEVTA val_MD_idx009193 val +udp-glcnac Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MSIASDPLIAGLDDQQREAVLAPRGPVCVLAGAGTGKTRTITHRIASLVASGHVAAGQVLAVTFTQRAAGEMRSRLRALDAAARTGSGVGAVQALTFHAAAYRQLRYFWSRVIADTGWQLLDSKFAVVARAASRTRLHASTDDVRDLAGEIEWAKASLIGPEEYVTAVAAARRDPPLDAAQIAAVYSEYEALKARGDGVTLLDFDDLLLHTAAAIENDAAVAEEFQDRYRCFVVDEYQDVTPLQQRVLSAWLGDRDDLTVVGDANQTIYSFTGASPRFLLDFSRRFPDAAVVRLERDYRSTPQVVSLANRVIAAARGRVAGSKLRLSGQREPGPVPSFHEHSDEPAEAATVAASIARLIASGTPPSEVAILYRVNAQSEVYEEALTQAGIAYQVRGGEGFFNRQEIKQALLALQRVSERDTDAALSDVVRAVLAPLGLTAQPPVGTRARERWEALTALAELVDDELAQRPALQLPGLLAELRRRAEARHPPVVQGVTLASLHAAKGLEWDAVFLVGLADGTLPISHALAHGPNSEPVEEERRLLYVGITRARVHLALSWALSRSPGGRQSRKPSRFLNGIAPQTRADPVPGTSRRNRGAAARCRICNNELNTSAAVMLRRCETCAADVDEELLLQLKSWRLSTAKEQNVPAYVVFTDNTLIAIAELLPTDDAALIAIPGIGARKLEQYGSDVLQLVRGRT val_WT_idx013775 val +di[3-deoxy-d-manno-octulosonyl]-lipid iv(a) CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CC(=O)O MATLCRPSVSVPEHVITMEETLELARRRHTDHPQLPLALRLIENTGVRTRHIVQPIEDTLEHPGFEDRNKVYEREAKSRVPAVIQRALDDAELLATDIDVIIYVSCTGFMMPSLTAWLINEMGFDSTTRQIPIAQLGCAAGGAAINRAHDFCTAYPEANALIVACEFCSLSYQPTDLGVGSLLCNGLFGDGIAAAVVRGRGGTGVRLERNGSYLIPKTEDWIMYDVKATGFHFLLDKRVPATMEPLAPALKELAGEHGWDASDLDFYIVHAGGPRILDDLSTFLEVDPHAFRFSRATLTEYGNIASAVVLDALRRLFDEGGVEEGARGLLAGFGPGITAEMSLGCWQTADVRRGIRQDVTRTAARGVSRRVRQA val_MD_idx005036 val +h2o2 O=c1c(-c2ccc(O)cc2)coc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12 MAFPAGFGWAAATAAYQVEGGWDADGKGPCVWDTFTHQGGERVFKNQTGDVACGSYTLWEEDLKCIKQLGLTHYRFSLSWSRLLPDGTTGFINQKGIDYYNKIIDDLLKNGVTPIVTLYHFDLPQTLEDQGGWLSEAIIESFDKYAQFCFSTFGDRVKQWITINEANVLSVMSYDLGMFPPGIPHFGTGGYQAAHNLIKAHARSWHSYDSLFRKKQKGMVSLSLFAVWLEPADPNSVSDQEAAKRAITFHLDLFAKPIFIDGDYPEVVKSQIASMSQKQGYPSSRLPEFTEEEKKMIKGTADFFAVQYYTTRLIKYQENKKGELGILQDAEIEFFPDPSWKNVDWIYVVPWGVCKLLKYIKDTYNNPVIYITENGFPQSDPAPLDDTQRWEYFRQTFQELFKAIQLDKVNLQVYCAWSLLDNFEWNQGYSSRFGLFHVDFEDPARPRVPYTSAKEYAKIIRNNGLEAHL val_WT_idx003229 val +utp O=C(O)C(=O)Cc1c[nH]c2ccccc12 MALLHSSRILSGMAAAFHPGLAAAASARASSWWTHVEMGPPDPILGVTEAFKRDTNSKKMNLGVGAYRDDNGKPYVLPSVRKAEAQIAAKNLDKEYLPIGGLAEFCKASAELALGENNEVLKSGRFVTVQTISGTGALRVGASFLQRFFKFSRDVFLPKPSWGNHTPIFRDAGMQLQGYRYYDPKTCGFDFSGALEDISKIPEQSVLLLHACAHNPTGVDPRPEQWKEIASVVKKKNLFAFFDMAYQGFASGDGDKDAWAVRHFIEQGINVCLCQSYAKNMGLYGERVGAFTVVCKDAEEAKRVESQLKILIRPLYSNPPLNGARIAATILTSPDLRKQWLQEVKGMADRIISMRTQLVSNLKKEGSSHNWQHITDQIGMFCFTGLKPEQVERLTKEFSVYMTKDGRISVAGVTSGNVGYLAHAIHQVTK val_WT_idx009445 val +1-pentanol N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MYDHFNSPSIDILYDYGPFLKKCEMTGGIGSYSAGTPTPRVAIVGAGISGLVAATELLRAGVKDVVLYESRDRIGGRVWSQVFDQTRPRYIAEMGAMKFPPSATGLFHYLKKFGISTSTTFPDPGVVDTELHYRGKRYHWPAGKKPPELFRRVYEGWQSLLSEGYLLEGGSLVAPLDITAMLKSGRLEEAAIAWQGWLNVFRDCSFYNAIVCIFTGRHPPGGDRWARPEDFELFGSLGIGSGGFLPVFQAGFTEILRMVINGYQSDQRLIPDGISSLAARLADQSFDGKALRDRVCFSRVGRISREAEKIIIQTEAGEQRVFDRVIVTSSNRAMQMIHCLTDSESFLSRDVARAVRETHLTGSSKLFILTRTKFWIKNKLPTTIQSDGLVRGVYCLDYQPDEPEGHGVVLLSYTWEDDAQKMLAMPDKKTRCQVLVDDLAAIHPTFASYLLPVDGDYERYVLHHDWLTDPHSAGAFKLNYPGEDVYSQRLFFQPMTANSPNKDTGLYLAGCSCSFAGGWIEGAVQTALNSACAVLRSTGGQLSKGNPLDCINASYRY val_MD_idx000507 val +delphinidin C=CC1=C(C)C(/C=c2\[nH]/c(=C\c3[nH]c(/C=C4\N=C(O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)=NC1=O MNAEPERKFGVVVVGVGRAGSVRMRDLRNPHPSSAFLNLIGFVSRRELGSIDGVQQISLEDALSSQEVEVAYICSESSSHEDYIRQFLNAGKHVLVEFPMTLSLAAAQELWELAEQKGKVLHEEHVELLMEEFAFLKKEVVGKDLLKGSLLFTAGPLEEERFGFPAFSGISRLTWLVSLFGELSLVSATLEERKEDQYMKMTVCLETEKKSPLSWIEEKGPGLKRNRYLSFHFKSGSLENVPNVGVNKNIFLKDQNIFVQKLLGQFSEKELAAEKKRILHCLGLAEEIQKYCCSRK val_MD_idx004164 val +atp Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)CO)c2cc1C MDIWYGTAAVPKDLDNSAVTIGVFDGVHRGHQKLINATVEKAREVGAKAIMVTFDPHPVSVFLPRRAPLGITTLAERFALAESFGIDGVLVIDFTRELSGTSPEKYVEFLLEDTLHASHVVVGADFTFGENAAGTADSLRQICQSRLTVDVIDLLDDEGVRISSTTVREFLSEGDVARANWALGRHFYVTGPVVRGAGRGGKELGFPTANQYFHDTVALPADGVYAGWLTILPTEAPVSGNMEPEVAYAAAISVGTNPTFGDEQRSVESFVLDRDADLYGHDVKVEFVDHVRAMEKFDSVEQLLEVMAKDVQKTRTLLAQDVQAHKMAPETYFLQAES val_MD_idx006062 val +atp CN(CC(=O)O)C(=N)N MPFGNTHNKFKLNYKPEEEYPDLSKHNNHMAKVLTLELYKKLRDKETPSGFTVDDVIQTGVDNPGHPFIMTVGCVAGDEESYEVFKELFDPIISDRHGGYKPTDKHKTDLNHENLKGGDDLDPNYVLSSRVRTGRSIKGYTLPPHCSRGERRAVEKLSVEALNSLTGEFKGKYYPLKSMTEKEQQQLIDDHFLFDKPVSPLLLASGMARDWPDARGIWHNDNKSFLVWVNEEDHLRVISMEKGGNMKEVFRRFCVGLQKIEEIFKKAGHPFMWNQHLGYVLTCPSNLGTGLRGGVHVKLAHLSKHPKFEEILTRLRLQKRGTGGVETAAVGSVFDVSNADRLGSSEVEQVQLVVDGVKLMVEMEKKLEKGQSIDDMIPAQK val_MD_idx006330 val +nadph N[C@@H](CSCc1ccccc1)C(=O)O MENFKHLPEPFRIRVIEPVKRTTREYREKAILNAGMNPFLLDSEDVFIDLLTDSGTGAITQEMQAAMFRGDEAYSGSRSYHALARAVKDIFGYEYTIPTHQGRGAEQIYIPVLIKKREKEKGLDRSKMVALSNYFFDTTQGHTQINCCVAKNVYTEEAFDTGVKADFKGNFDLEKLEQAILEAGPANVPYIVSTITCNSAGGQPVSIANLKAVYEIAQRYDIPVIMDSARFAENAYFIQQRERDYRNWSIEEITREAYKYADGLAMSAKKDAMVQMGGLLCFKDESFFDVYTECRTLCLVQEGFPTYGGLEGGAMERLAVGLYDGMRQDWLAYRINQVEYLVNGLEAIGVICQQAGGHAAFVDAGKLLPHIPADQFPAHALACELYKVAGIRAVEIGSLLLGRDPATGKQHPCPAELLRLTIPRATYTQTHMDFIIEAFEKVKANARNVKGLEFTYEPPVLRHFTARLKEKA val_WT_idx012874 val +l-lactate O=P(O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)CO MNKNKNIGIILAGGVGSAMGLGYPKQFSKIAGKTALEHTLAIFQEHKEIDEIIIVSERTSYRRIEDIVSKLDFSKVNRIIFGGKERSDSTLSAITALQDEPENTKLIIHDAVRPLLATEIISECIAKLDKYNAVDVAIPAVDTIVHVNNDTQEIIKIPKRAEYYQGQTPQAFKLGTLKKAYDIYTQGGIEGTCDCSIVLKTLPEERVGIVSGSETNIKLTRPVDLFIADKLFQSRSHFSLRNITSIDRLYDMKDQVLVVIGGSYGIGAHIIDIAKKFGIKTYSLSRSNGVDVGDVKSIEKAFAEIYAKEHKIDHIVNTAAVLNHKTLVSMSYEEILTSINVNYTGMINAVITAYPYLKQTHGSFLGFTSSSYTRGRPFYAIYSSAKAAVVNLTQAISEEWLPDNIKINCVNPERTKTPMRTKAFGIEPEGTLLDAKTVAFASLVVLASRETGNIIDVVLKDEEYITNILADLYK val_MD_idx001610 val +nadph Cc1cnc(O)nc1O MVSSGIVPVINFEPFLSGTPEDKLATAQELLKAAKEVGFLMLCNVDAVVDKATVAEAFKKTQQFFDLPMEVKERLEWECAESNRGYVAEGRERVTQETDPEAIAKLRQQAPDFKETMEIGKDYREGPDDSPFENRWPEAEFPDFKAFMNDFFEKNHQLHLEIMRALALAMGIGESFFDDKVAQQSHNLRLLNYPPIEKAKILNGGNRAGAHSDYGSVTLLWQDGVGGLEVQDKDGVFVPARPVADTVVVDVGDLLQRWSNDVLKSTIHRVVLPADGDPLEMTPRCNSIAFFSNPSLRTVISALPGTGEPKYEPVETEAYLVKRLSETYTKK val_MD_idx003644 val +thioproline O=C([O-])/C=C\C=C/C(=O)[O-] MTQAKIESIETILVDLPTVRPHKLAMHTISQQTLVIIRLRCSDGIEGLGESTTVGGLSYANESPESIKTNIDVHLAPALIGMDASNFNAAMQRLDRIAKGNTFAKSGLESALLDAQGKRQGVAVSQLLGGRVRDSLEVGWVLASGNTARDIAEAEHFLDVRRHRIFKVKIGANPLEQDLKHVVAIKQALGDRASVRVDVNQYWDEAQAIRGCQVLGDNGIDLIEQPISRINRAGQVRLNQRSLAPIMADESIESVEDAFSLAADGAASVFALKIAKNGGPRAVLRTAQIAESAGIALYGATMLEGAIGTLASAHAFLTLKKLAWGTELFGPLLLTEEIVNEAPVYRDFELHVPNTPGLGVSLDEERLALFRRR val_WT_idx004483 val +2,4-hexadien-1-ol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MASSASKTNIGVFTNPQHDLWISEASPSLESVQKGEELKEGEVTVAVRSTGICGSDVHFWKHGCIGPMIVECDHVLGHESAGEVIAVHPSVKSIKVGDRVAIEPQVICNACEPCLTGRYNGCERVDFLSTPPVPGLLRRYVNHPAVWCHKIGNMSYENGAMLEPLSVALAGLQRAGVRLGDPVLICGAGPIGLITMLCAKAAGACPLVITSRDEGRLKFAKEICPEVVTHKVERLSAEESAKKIVESFGGIEPAVALECTGVESSIAAAIWAVKFGGKVFVIGVGKNEIQIPFMRASVREVDLQFQYRYCNTWPRAIRLVENGLVDLTRLVTHRFPLEDALKAFETATDPKTGAIKVQIQSLE val_MD_idx002564 val +prephenate O=P(O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)O MTRYAAIDCGTNSIRLLITEVTPEGFKEITRENTIVRLGKGVDATGQLDPEAIERTRVALENYVELMETHGVEAVRMVATSATRDASNRDEFFSMTRQLLSKIRPGYQAEVISGEEEALLSFRGAIVDLPEDQGPFCVIDLGGGSTEFIVGTYDGEILGSHSTQMGCVRLTERIMRSDPPTETEVEIARDYVAERIQEVKAIVPISKAKTFVGCAGTFTTISAWVQGLESYDRDAIHLSALNFDALRVVTDEIISESSSQRASNPVVDPGRADVIGGGSVVVQAAIDLASKEAGVDYIIISEKDILDGLILGLVEADSLKK val_WT_idx012317 val +nadph O[C@@H](CS)[C@@H](O)CS MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRKLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV val_MD_idx000951 val +nad+ O=P(O)(O)OC1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O MTNPSNSNLQALREELCTPGLDQGHLFEGWPETVDECNERQIALLTDLYMFSNMYPGGVAQYIRNGHELLARESEEVDFAALEMPPLIFEAPSLHRRTAERTALENAGTAMLCKTVFVLVAGGLGERLGYSSIKVSLPVETATNTTYLAYYLRWAQRVGGKEVPFVIMTSDDTHDRTLQLLRELQLEVPNLHVLKQGQVFCFADSAAHLALDETGKLLRKPHGHGDVHSLIYNATVKRDVVPDSGDGTATAQPLVNDWLAAGYESIVFIQDTNAGATITIPISLALSAEHSLDMNFTCIPRVPKEPIGLLCRTKKNSGDPWLVANVEYNVFAEVSRALNKDGGDEVSDPTGFSPFPGSVNTLVFKLSSYVDRLRESHGIVPEFINPKYSDETRRSFKKPARIESLMQDIALLFSEDDYRVGGTVFERFSYQPVKNSLEEAAGLVAQGNGAYCAATGEAAFYELQRRRLKAIGLPLFYSSQPEVTVAKDAFGVRLFPIIVLDTVCASSGSLDDLARVFPTPEKVHIDQHSTLIVEGRVIIESLELYGALTIRGPTDSMALPHVVRNAVVRNAGWSVHAILSLCAGRDSRLSEVDRIRGFVLKKTAMAVMDCNTKGESEAGAPSGAADPAKL val_WT_idx010119 val +p-nitrobenzaldehyde CC1=C2N=C(C=C3N=C(C(C)=C4N[C@@](C)([C@@H]5N=C1[C@](C)(CCC(O)=NC[C@@H](C)OP(=O)(O)O[C@H]1[C@@H](O)[C@@H]([n+]6c[nH]c7cc(C)c(C)cc76)O[C@@H]1CO)[C@H]5CC(=N)O)[C@@](C)(CC(=N)O)[C@@H]4CCC(=N)[O-])[C@@](C)(CC(=N)O)[C@@H]3CCC(=N)[O-])C(C)(C)[C@@H]2CCC(=N)[O-].[Co+2] MKIYTKNGDKGQTRIIGKQILYKNDPRVAAYGEVDELNSWVGYTKSLINSHTQVLSNELEEIQQLLFDCGHDLATPADDERHSFKFKQEQPTVWLEEKIDNYTQVVPAVKKHILPGGTQLASALHVARTITRRAERQIVQLMREEQINQDVLIFINRLSDYFFAAARYANYLEQQPDMLYRNSKDVFR val_MD_idx001154 val +n(omega)-(l-arginino)succinate C[C@@H]1OC(OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(O)nc(=N)[nH]c43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@@H]1O MATLSFVFLLLGAVSWPPASASGQEFWPGQSAADILSGAASRRRYLLYDVNPPEGFNLRRDVYIRIASLLKTLLKTEEWVLVLPPWGRLYHWQSPDIHQVRIPWSEFFDLPSLNKNIPVIEYEQFIAESGGPFIDQVYVLQSYAEGWKEGTWEEKVDERPCIDQLLYSQDKHEYYRGWFWGYEETRGLNVSCLSVQGSASIVAPLLLRNTSARSVMLDRAENLLHDHYGGKEYWDTRRSMVFARHLREVGDEFRSRHLNSTDDADRIPFQEDWMKMKVKLGSALGGPYLGVHLRRKDFIWGHRQDVPSLEGAVRKIRSLMKTHRLDKVFVATDAVRKEYEELKKLLPEMVRFEPTWEELELYKDGGVAIIDQWICAHARFFIGTSVSTFSFRIHEEREILGLDPKTTYNRFCGDQEKACEQPTHWKITY val_WT_idx008694 val +3-hydroxybiphenyl N[C@@H](Cn1ccc(=O)c(O)c1)C(=O)O MALPSAFLNPFVPSPVTANPRTKFARVGKGFNVSCLIKTEQTKSAVTETGVSPATKEVNEPSLSTVLVNYSADWDPYNATSTPIYQTATFKMKSATEFGEYYYSRNANPTRHTLEALLAQIDNAKFAYCFSSGMTALTSVCELVSPGDEIVTVEDIYGGSYNFINNLIGRKEGIVVKHVNTSDLDEVKRNMSNKTKLVWLESPSNPQLRVSDIRSIAKIAHAYGAILFIDNSVMSPVLSNPLDLGADIVMHSATKFIAGNSSCIGGSIATNNEELGNKIHSFQKATGCALSPKDSWICLEGIKTMALRVQEKQRNAQLIAEFLASHPKVTEISYPGLQSDPGYELHNSQSKGPGSVISFKTGSLPLSKQIVEDTKYFSMTVSFGGVGSCICLPWYTSHSSIPDSQKLKVGLTRDLVRLSVGIEDVEDLVMDLQNVLSIQPQF val_WT_idx011750 val +3-phospho-d-glycerate CC(C)C[C@H](N)C(=O)O MQEQYRPEEIESKVQLHWDEKRTFEVTEDESKEKYYCLSMLPYPSGRLHMGHVRNYTIGDVIARYQRMLGKNVLQPIGWDAFGLPAEGAAVKNNTAPAPWTYDNIAYMKNQLKMLGFGYDWSRELATCTPEYYRWEQKFFTELYKKGLVYKKTSAVNWCPNDQTVLANEQVIDGCCWRCDTKVERKEIPQWFIKITAYADELLNDLDKLDHWPDTVKTMQRNWIGRSEGVEITFNVNDYDNTLTVYTTRPDDFMGCTYLAVAAGHPLAQKAAENNPELAAFIDECRNTKVAEAEMATMEKKGVDTGFKAVHPLTGEEIPVWAANFVLMEYGTGAVMAVPGHDQRDYEFASKYGLNIKPVILAADGSEPDLSQQALTEKGVLFNSGEFNGLDHEAAFNAIADKLTAMGVGERKVNYRLRDWGVSRQRYWGAPIPMVTLEDGTVMPTPDDQLPVILPEDVVMDGITSPIKADPEWAKTTVNGMPALRETDTFDTFMESSWYYARYTCPQYKEGMLDSEAANYWLPVDIYIGGIEHAIMHLLYFRFFHKLMRDAGMVNSDEPAKQLLCQGMVLADAFYYVGENGERNWVSPVDAIVERDEKGRIVKAKDAAGHELVYTGMSKMSKSKNNGIDPQVMVERYGADTVRLFMMFASPADMTLEWQESGVEGANRFLKRVWKLVYEHTAKGDVAALNVDALTENQKALRRDVHKTIAKVTDDIGRRQTFNTAIAAIMELMNKLAKAPTDGEQDRALMQEALLAVVRMLNPFTPHICFTLWQELKGEGDIDNAPWPVADEKAMVEDSTLVVVQVNGKVRAKITVPVDATEEQVRERAGQEHLVAKYLDGVTVRKVIYVPGKLLNLVVG val_MD_idx002435 val +utp OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O MIPRVAKFNFRLLSLALLGIQVARSAITYQNPTDLPGDVDYDFIVAGGGTAGLVVASRLSENPEWNVLVIEAGPSNKDVFETRVPGLSSELRPRFDWNYTTIPQDALGGRSLNYSRAKLLGGCSSHNGMVYTRCSRDDWDNYAEITGNQAFSWDSILPVMKRAEKFSKDSSHKPVKGHIDPSVHGGDGKLSVVASYTNASFNDLLLETAKELSGEFPFKLDMNDGRPLGLTWTQYTIDQRGERSSSATAYLEGTGNNVHVLVNTLVTRIVSAENGTDFRSVEFATDADSPKIQLRAKKEVIVSGGVINSPQILMNSGIGGREVLGANGIDTLVDNPSVGKNLSDQAATIIMLDTTLPITDYDVDAALIEWKKSHTGPLAQGGRLNHLTWVRLPDDKLDGLDPSSGENSPHIEFQFGQISHQLPPSGLTRFSFYRHCSPIPPLINLYTVSRGSISLSNNDPFSHPLIDLNMFGEEIDPAILREGIRSARRMLSSQAFKGFVGETVFPPSDATSDEDLDTFLKTSTFSYVHGVGTLSMSPQSASWGVVNPDFRVKGTSGLRVVDASVIPFAPAGHTQEPVYAFAEHASVLIAKSYS val_WT_idx006301 val +s-lactoylglutathione CCCC(O)=N[C@H]1CCOC1=O MTVKKLYFIPAGRCMLDHSSVNSALTPGKLLNLPVWCYLLETEEGPILVDTGMPESAVNNEGLFNGTFFEGQILPKMTEEDRIVNILKRVGYEPDDLLYIISSHLHFDHAGGNGAFTNTPIIVQRTEYEAALHREEYMKECILPHLNYKIIEGDYEVVPGVQLLYTPGHSPGHQSLFIETEQSGSVLLTIDASYTKENFEDEVPFAGFDPELALSSIKRLKEVVKKEKPIIFFGHDIEQEKSCRVFPEYI val_MD_idx006676 val +(s)-2-methyl-3-oxopropanoyl-coa CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O MPNHQNMLDNQTILITGGTGSFGKCFVRKVLDTTNAKKIIVYSRDELKQSEMAMEFNDPRMRFFIGDVRDLERLNYALEGVDICIHAAALKHVPIAEYNPLECIKTNIMGASNVINACLKNAISQVIALSTDKAANPINLMGATKLCSDKLFVSANNFKGSSQTQFSVVRYGNVVGSRGSVVPFFKKLVQNKASEIPITDIRMTRFWITLDEGVSFVLKSLKRMHGGEIFVPKIPSMKMTDLAKALAPNTPTKIIGIRPGEKLHEVMIPKDESHLALEFEDFFIIQPTISFQTPKDYTLTKLHEKGQKVAPDFEYSSHNNNQWLEPDDLLKLL val_MD_idx008219 val +atp C=C(OP(=O)(O)O)C(=O)O MKRKTKIVSTIGPASESVDKLVQLMEAGMNVARLNFSHGDHEEHGRRIANIREAAKRTGRTVAILLDTKGPEIRTHNMENGAIELKEGSKLVISMSEVLGTPEKISVTYPSLIDDVSVGAKILLDDGLISLEVNAVDKQAGEIVTTVLNGGVLKNKKGVNVPGVKVNLPGITEKDRADILFGIRQGIDFIAASFVRRASDVLEIRELLEAHDALHIQIIAKIENEEGVANIDEILEAADGLMVARGDLGVEIPAEEVPLIQKLLIKKSNMLGKPVITATQMLDSMQRNPRPTRAEASDVANAIFDGTDAVMLSGETAAGQYPVEAVKTMHQIALRTEQALEHRDILSQRTKESQTTITDAIGQSVAHTALNLDVAAIVTPTVSGKTPQMVAKYRPKAPIIAVTSNEAVSRRLALVWGVYTKEAPHVNTTDEMLDVAVDAAVRSGLVKHGDLVVITAGVPVGETGSTNLMKVHVISDLLAKGQGIGRKSAFGKAVVAKTAEEARQKMVDGGILVTVSTDADMMPAIEKAAAIITEEGGLTSHAAVVGLSLGIPVIVGVENATTLFKDGQEITVDGGFGAVYRGHASVL val_MD_idx006093 val +nadph O=C(O)C1=C(/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MKKNTLLKVGLCVGLLGTIQFVSTISSVQASQKVEKTVIKNETGTISISQLNKNVWVHTELGSFNGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFQKRVTDVIITHAHADRIGGIKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQTVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYNILVGGCLVKSTSAKDLGNVADAYVNEWSTSIENVLKRYRNINAVVPGHGEVGDKGLLLHTLDLLK val_WT_idx003653 val +nadph [Mg+2] MVKIVTVKTQAYQDQKPGTSGLRKRVKVFQSSANYAENFIQSIISTVEPAQRQEATLVVGGDGRFYMKEAIQLIARIAAANGIGRLVIGQNGILSTPAVSCIIRKIKAIGGIILTASHNPGGPNGDFGIKFNISNGGPAPEAITDKIFQISKTIEEYAVCPDLKVDLGVLGKQQFDLENKFKPFTVEIVDSVEAYATMLRSIFDFSALKELLSGPNRLKIRIDAMHGVVGPYVKKILCEELGAPANSAVNCVPLEDFGGHHPYPNLTYAADLVETMKSGEHDFGAAFDGDGDRNMILGKHGFFVNPSDSVAVIAANIFSIPYFQQTGVRGFARSMPTSGALDRVASATKIALYETPTGWKFFGNLMDASKLSLCGEESFGTGSDHIREKDGLWAVLAWLSILATRKQSVEDILKDHWQKYGRNFFTRYDYEEVEAEGANKMMKDLEALMFDRSFVGKQFSANDKVYTVEKADNFEYSDPVDGSISRNQGLRLIFTDGSRIVFRLSGTGSAGATIRLYIDSYEKDVAKINQDPQVMLAPLISIALKVSQLQERTGRTAPTVIT val_MD_idx002324 val +l-glutamine CC[C@H](C)[C@H](N=C(O)[C@H](Cc1ccc(O)cc1)N=C(O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)N=C(O)[C@H](CC(=N)O)N=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](Cc1ccc(O)cc1)N=C(O)[C@H](CC(C)C)N=C(O)[C@@H]1CCC(O)=N1)C(O)=N[C@@H](CC(C)C)C(=O)O MKPPAACAGDMADAASPCSVVNDLRWDLSAQQIEERTRELIEQTKRVYDQVGTQEFEDVSYESTLKALADVEVTYTVQRNILDFPQHVSPSKDIRTASTEADKKLSEFDVEMSMREDVYQRIVWLQEKVQKDSLRPEAARYLERLIKLGRRNGLHLPRETQENIKRIKKKLSLLCIDFNKNLNEDTTFLPFTLQELGGLPEDFLNSLEKMEDGKLKVTLKYPHYFPLLKKCHVPETRRKVEEAFNCRCKEENCAILKELVTLRAQKSRLLGFHTHADYVLEMNMAKTSQTVATFLDELAQKLKPLGEQERAVILELKRAECERRGLPFDGRIRAWDMRYYMNQVEETRYCVDQNLLKEYFPVQVVTHGLLGIYQELLGLAFHHEEGASAWHEDVRLYTARDAASGEVVGKFYLDLYPREGKYGHAACFGLQPGCLRQDGSRQIAIAAMVANFTKPTADAPSLLQHDEVRTYFHEFGHVMHQLCSQAEFAMFSGTHVETDFVEAPSQMLENWVWEQEPLLRMSRHYRTGSAVPRELLEKLIESRQANTGLFNLRQIVLAKVDQALHTQTDADPAEEYARLCQEILGVPATPGTNMPATFGHLAGGYDAQYYGYLWSEVYSMDMFHTRFKQEGVLNSKVGMDYRSCILRPGGSEDASAMLRRFLGRDPKQDAFLLSKGLQVGGCEPEPQVC val_MD_idx007246 val +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKIVLVLYDAGKHAADEEKLYGCTENKLGIANWLKDQGHELITTSDKEGETSELDKHIPDADIIITTPFHPAYITKERLDKAKNLKLVVVAGVGSDHIDLDYINQTGKKISVLEVTGSNSVSVAEHVVMTMLVLVRNFVPAHEQIINHDWEVAAIAKDAYDIEGKTIATIGAGRIGYRVLERLLPFDPKELLYYDYQALPKEAEEKVGARRVENIEELVAQADIVTVNAPLHAGTKGLINKELLSKFKKGAWLVNTARGAICVAEDVAAALESGQLRGYGGDVWFPQPAPKDHPWRDMRNKYGAGNAMTPHYSGTTLDAQTRYAEGTKNILESFFTGKFDYRPQDIILLNGEYVTKAYGKHDKK val_MD_idx003909 val +udp-n-acetylmuramoyl-l-alanine CC(=O)C(C)=O MTTVSTNDFDQQHLWHPYASLPPTYPNIVIDRAEGIYIVTEDGTRLIDGMSSWWASVHGYNHPKLNAAMIEQLGKMAHVMFGGLTHQPAIDLGKKLLSIVPAGLDAIFYADSGSIAVEVALKMALQYQIAAKRPSKCQFASTHSGYYGDTWHAMSVCDPINGMHSLYGKQLPMQHFVAAPPMGFERDLTQSEREALTEFFVKNSDKLAGFIIEPIIQGAGGMRFYSPQYLQLLRKLCDEYDVLLIADEIATGFGRSGKLFACEHAAISPDIMTIGKALTGGYMTFAATLSTREIADTISQSDYPALMHGPTFMGNPLACAVACASIDLIVSYDIEARTENMQAIMNEQLAPAVSLEGVKEVRCLGAVAVIELNEAVDMPIFQTLLINNGIWVRPFGKLVYIMPPYVITDDELTTLCQALLKVVSSYLTRKD val_WT_idx009427 val +atp O=C(O)C(=O)Cc1ccccc1 MARKIGIIGLGNVGAAVAHGLIAQGVADDYVFIDANEAKVKADQIDFQDAMANLEAHGNIVINDWAALADADVVISTLGNIKLQQDNPTGDRFAELKFTSSMVQSVGTNLKESGFHGVLVVISNPVDVITALFQHVTGFPAHKVIGTGTLLDTARMQRAVGEAFDLDPRSVSGYNLGEHGNSQFVAWSTVRVMGQPIVTLADAGDIDLAAIEEEARKGGFTVLNGKGYTSYGVATSAIRIAKAVMADAHAELVVSNRRDDMGMYLSYPAIIGRDGVLAETTLDLTTDEQEKLLQSRDYIQQRFDEIVDTL val_WT_idx005578 val +d-methionine N[C@H]1[C@H](OP(=O)([O-])O)O[C@H](COP(=O)([O-])[O-])[C@@H](O)[C@@H]1O MSNRKYFGTDGIRGRVGDAPITPDFVLKLGWAAGKVLARHGSRKIIIGKDTRISGYMLESALEAGLAAAGLSALFTGPMPTPAVAYLTRTFRAEAGIVISASHNPFYDNGIKFFSIDGTKLPDAVEEAIEAEMEKEISCVDSAELGKASRIVDAAGRYIEFCKATFPNELSLSELKIVVDCANGATYHIAPNVLRELGANVIAIGCEPNGVNINAEVGATDVRALQARVLAEKADLGIAFDGDGDRVIMVDHEGNKVDGDQIMYIIAREGLRQGQLRGGAVGTLMSNMGLELALKQLGIPFARAKVGDRYVLEKMQEKGWRIGAENSGHVILLDKTTTGDGIVAGLQVLAAMARNHMSLHDLCSGMKMFPQILVNVRYTAGSGDPLEHESVKAVTAEVEAALGNRGRVLLRKSGTEPLIRVMVEGEDEAQVTEFAHRIADAVKAV val_WT_idx004444 val +d-fructose 2,6-bisphosphate CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccc(O)cc1 MHRTSNGSHATGGNLPDVASHYPVAYEQTLDGTVGFVIDEMTPERATASVEVTDTLRQRWGLVHGGAYCALAQMLATEATVAVVHEKGMMAVGQSNHTSFFRPVKEGHVRAEAVRIHAGSTTWFWDVSLRDDAGRLCAVSSMSIAVRPRRD val_MD_idx006757 val +l-homocysteine [Co+2] MSRKKMGLLVMAMGTPYKEEDIERYYTHIRRGRKPEPEMLQDLKDRYEAIGGISPLAQITEQQAHNLEQHLNEIQDEITFKAYIGLKHIEPFIEDAVAEMHKDGITEAVSIVLAPHFSTFSVQSYNKRAKEEAEKLGGLTITSVESWYDEPKFVTYWVDRVKETYASMPEDERENAMLIVSAHSLPEKIKEFGDPYPDQLHESAKLIAEGAGVSEYAVGWQSEGNTPDPWLGPDVQDLTRDLFEQKGYQAFVYVPVGFVADHLEVLYDNDYECKVVTDDIGASYYRPEMPNAKPEFIDALATVVLKKLGR val_MD_idx008546 val +nadh CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O MNLEKINELTAQDMAGVNAAILEQLNSDVQLINQLGYYIVSGGGKRIRPMIAVLAARAVGYEGNAHVTIAALIEFIHTATLLHDDVVDESDMRRGKATANAAFGNAASVLVGDFIYTRAFQMMTSLGSLKVLEVMSEAVNVIAEGEVLQLMNVNDPDITEENYMRVIYSKTARLFEAAAQCSGILAGCTPEEEKGLQDYGRYLGTAFQLIDALLDYNADGEQLGKNVGDDLNEGKPTLPLLHAMHHGTPEQAQMIRTAIEQGNGRHLLEPVLEAMNACGSLEWTRQRAEEEADKAIAALQVLPDTPWREALIGLAHIAVQRDR val_MD_idx001272 val +nadh O=P([O-])([O-])OP(=O)([O-])[O-] MSQDENIVKAVEESAEPAQVILGEDGKPLSKKALKKLQKEQEKQRKKEERALQLEAEREAREKKAAAEDTAKDNYGKLPLIQSRDSDRTGQKRVKFVDLDEAKDSDKEVLFRARVHNTRQQGATLAFLTLRQQASLIQGLVKANKEGTISKNMVKWAGSLNLESIVLVRGIVKKVDEPIKSATVQNLEIHITKIYTISETPEALPILLEDASRSEAEAEAAGLPVVNLDTRLDYRVIDLRTVTNQAIFRIQAGVCELFREYLATKKFTEVHTPKLLGAPSEGGSSVFEVTYFKGKAYLAQSPQFNKQQLIVADFERVYEIGPVFRAENSNTHRHMTEATGLDMEMAFEEHYHEVLDTLSELFVFIFSELPKRFAHEIELVRKQYPVEEFKLPKDGKMVRLTYKEGIEMLRAAGKEIGDFEDLSTENEKFLGKLVRDKYDTDFYILDKFPLEIRPFYTMPDPANPKYSNSYDFFMRGEEILSGAQRIHDHALLQERMKAHGLSPEDPGLKDYCDGFSYGCPPHAGGGIGLERVVMFYLDLKNIRRASLFPRDPKRLRP val_MD_idx002381 val +l-fuconate CCC(C)C(=O)C(=O)[O-] MTQTNRVIIFDTTLRDGEQSPGAAMTKEEKIRVARQLEKLGVDIIEAGFAAASPGDFEAVNAIAKTITKSTVCSLSRAIERDIRQAGEAVAPAPKKRIHTFIATSPIHMEYKLKMKPKQVIEAAVKAVKIAREYTDDVEFSCEDALRSEIDFLAEICGAVIEAGATTINIPDTVGYSIPYKTEEFFRELIAKTPNGGKVVWSAHCHNDLGLAVANSLAALKGGARQVECTVNGLGERAGNASVEEIVMALKVRHDLFGLETGIDTTQIVPSSKLVSTITGYPVQPNKAIVGANAFSHESGIHQDGVLKHRETYEIMSAESVGWATNRLSLGKLSGRNAFKTKLADLGIELESEEALNAAFARFKELADKKREIFDEDLHALVSDEMGSMNAESYKFISQKISTETGEEPRADIVFSIKGEEKRASATGSGPVDAIFKAIESVAQSGAALQIYSVNAVTQGTESQGETSVRLARGNRVVNGQGADTDVLVATAKAYLSALSKLEFSAAKPKAQGSGTI val_WT_idx008582 val +nadp+ Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O MSDKLPYKVADIGLAAWGRKALDIAENEMPGLMRMRERYSASKPLKGARIAGCLHMTVETAVLIETLVTLGAEVQWSSCNIFSTQDHAAAAIAKAGIPVYAWKGETDEEYLWCIEQTLYFKDGPLNMILDDGGDLTNLIHTKYPQLLPGIRGISEETTTGVHNLYKMMANGILKVPAINVNDSVTKSKFDNLYGDRESLIDGIKRATDVMIAGKVAVVAGYGDVGKGCAQALRGFGARVIITEIDPINALQAAMEGYEVTTMDEACQEGNIFVTTTGCIDIILGRHFEQMKDDAIVCNIGHFDVEIDVKWLNENAVEKVNIKPQVDRYRLKNGRRIILLAEGRLVNLGCAMGHPSFVMSNSFTNQVMAQIELWTHPDKYPVGVHFLPKKLDEAVAEAHLGKLNVKLTKLTEKQAQYLGMSCDGPFKPDHYRY val_MD_idx001856 val +cu2+ CC(C)CC(=O)C(=O)O MARKIGIIGLGNVGAAVAHGLIAQGVADDYVFIDANEAKVKADQIDFQDAMANLEAHGNIVINDWAALADADVVISTLGNILQQDTGDRFAELKFTSSMVQSVGTNLKESGFHGVLVVISNPVDVITALFQHVTGFPAHKVIGTGTLLDTARMQRAVGEAFDLDPRSVSGYNLGEHGNSQFVAWSTVRVMGQPIVTLADAGDIDLAAIEEEARKGGFTVLNGKGYTSYGVATSAIRIAKAVMADAHAELVVSNRRDDMGMYLSYPAIIGRDGVLAETTLDLTTDEQEKLLQSRDYIQQRFDEIVDTL val_MD_idx002906 val +penicillin g N=C(O)c1cccnc1 MKKKALLNIDYTIDFVAEDGALTTGKPGQAIESKIVQITKAFADQGDYVVFAIDAHQPDDEYHPEQQLFPPHNIVGTKGRQLFGELETLYQRIKEAENVYYFDKTRYSAFAGTDLELKLRERGIEEVHLVGVCTDICVLHTAVDAYNKGFRIVIHQDAVASFNQVGHEWALGHFEQSIGAEVR val_MD_idx007308 val +l-lactate O=P([O-])([O-])OP(=O)([O-])[O-] MDQIRLTHLRQLEAESIHIIREVAAEFSNPVMLYSIAKDSSVMLHLARKAFYPGTLPFPLLHVDTGWKFREMYEFRDRTAKAYGCELLVHKNPEGVAMGINPFVHGSAKHTDIMKTEGLKQALNKYGFDAAFGGARRDEEKSRAKERIYSFRDRFHRWDPKNQRPELWHNYNGQINKGESIRVFPLSNWTEQDIWQYIWLENIDIVPLYLAAERPVLERDGMLMMIDDNRIDLQPGEVIKKRMVRFRTLGCWPLTGAVESNAQTLPEIIEEMLVSTTSERQGRVIDRDQAGSMELKKRQGYF val_MD_idx001609 val +nad+ CC(=O)C(C)(O)C(=O)O MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALDKEAIAEKRASWRKATENGFKVGTYEELIPQADLVINLTPDKQHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG val_MD_idx000328 val +glycerone phosphate O=C(/C=C/c1ccc(O)cc1)c1c(O)cc(O)cc1O MAVSELEVDGVVFPSLARPPGSAHSHFLAGAGVRGMEIGGNFIKFTAIGVYLQADAAVSALAKKWAGKAADELASDAAFFRDVVTGEFEKFTQVTMILPLTGAQYSEKVTENCVAAWKAVGAYTDAEAAAVDKFKEAFKTETFPPGASILFTHSPAGVLTVAFSKNSSVPESGGAAIENRPLCEAVLESIIGEHGVSPAAKLSLATRVAELLKEAASVDEPAAAEPVSVSA val_MD_idx008984 val +fad Cc1onc(-c2ccccc2Cl)c1C(O)=N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O MKVKYALLSAGALQLLVVGCGSSHHETHYGYATLSYADYWAGELGQSRDVLLAGNAEADRAGDLDAGMFDAVSRATHGHGAFRQQFQYAVEVLGEKVLSKQETEDSRGRKKWEYETDPSVTKMVRASASFQDLGEDGEIKFEAVEGAVALADRASSFMVDSEEYKITNVKVHGMKFVPVAVPHELKGIAKEKFHFVEDSRVTENTNGLKTMLTEDSFSARKVSSMESPHDLVVDTVGTGYHSRFGSDAEASVMLKRADGSELSHREFIDYVMNFNTVRYDYYGDDASYTNLMASYGTKHSADSWWKTGRVPRISCGINYGFDRFKGSGPGYYRLTLIANGYRDVVADVRFLPKYEGNIDIGLKGKVLTIGGADAETLMDAAVDVFADGQPKLVSDQAVSLGQNVLSADFTPGTEYTVEVRFKEFGSVRAKVVAQ val_WT_idx003492 val +4-methylumbelliferyl-beta-d-glucoside O=O MIEDNKENKDHSLERGRASLIFSLKNEVGGLIKALKIFQEKHVNLLHIESRKSKRRNSEFEIFVDCDINREQLNDIFHLLKSHTNVLSVNLPDNFTLKEDGMETVPWFPKKISDLDHCANRVLMYGSELDADHPGFKDNVYRKRRKYFADLAMNYKHGDPIPKVEFTEEEIKTWGTVFQELNKLYPTHACREYLKNLPLLSKYCGYREDNIPQLEDVSNFLKERTGFSIRPVAGYLSPRDFLSGLAFRVFHCTQYVRHSSDPFYTPEPDTCHELLGHVPLLAEPSFAQFSQEIGLASLGASEEAVQKLATCYFFTVEFGLCKQDGQLRVFGAGLLSSISELKHALSGHAKVKPFDPKITCKQECLITTFQDVYFVSESFEDAKEKMREFTKTIKRPFGVKYNPYTRSIQILKDTKSITSAMNELQHDLDVVSDALAKVSRKPSI val_WT_idx006957 val +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MANQVIRCKAAVAWEAGKPLSIEEIEVAPPQAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKPILHFMGTSTFSEYTVVADISVAKIDPSAPLDKVCLLGCGISTGYGAAVNTAKVEPGSTCAVFGLGGVGLAVIMGCKVAGASRIIGIDINKDKFAKAKEFGATECINPQDFSKSIQEVLIEMTDGGVDFSFECIGNVKVMRSALEAAHKGWGVSVVVGVAASGEEISTRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTGNLSFDQINKAFDLMHSGNSIRTVLKM val_WT_idx000011 val +2-oxoglutarate Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1 MSKVKVGIIGGTGFDDPNLFKKVGVRQVTTPFGKPSDTLVEGFVGDVACVVLPRHGKGHLIPPSEVNYRANVWALKDLGCTHILATTACGSLQEDLVPGDFVVLNQFMDKTWGRENTFYGSKPDSLKGVLHMPMAEPFCERTRQILIQAARNKSINVYDKKTMDKSACIHPCVHAEGSAVTINGPRFSTRCESFIHKAMGLDIVNMTLVPEVSLAREAGLSYASIAIVTDFDCWKSEEEHVCVDMVLEQFRKSVVHVREILLEAVALIGAEDWTKTIEANKALVMSSRQDLLHQGSNDK val_MD_idx005526 val +chorismate O=[N+]([O-])c1ccc(S)cc1 MSKVKGFIYKPLMVMLALLLVVVSPAGAGAAHSDASSDITLKVAIYPYVPDPARFQAAVLDQWQRQEPGVKLEFTDWDSYSADPPDDLDVFVLDSIFLSHFVDAGYLLPFGSQDIDQAEDVLPFALQGAKRNGEVYGLPQILCTNLLFYRKGDLKIGQVDNIYELYKKIGTSHSEQIPPPQNKGLLINMAGGTTKASMYLEALIDVTGQYTEYDLLPPLDPLNDKVIRGLRLLINMAGEKPSQYVPEDGDAYVRASWFAQGSGRAFIGYSESMMRMGDYAEQVRFKPISSSAGQDIPLFYSDVVSVNSKTAHPELAKKLANVMASADTVEQALRPQADGQYPQYLLPARHQVYEALMQDYPIYSELAQIVNKPSNRVFRLGPEVRTWLKDAKQVLPEALGLTDVSSLAS val_WT_idx009178 val +trans-dec-2-enoyl-coa N[C@@H](CO)C(=O)O MNISVFDLFSIGIGPSSSHTVGPMLAANAFLQLLEQKNLFDKTQRVKVELYGSLALAGKGHGTDKAILNGLENKAPETVDPASMIPRMHEILDSNLLNLAGKKEIPFHEATDFLFLQKELLPKHSNGMRFSAFDGNANLLIEQVYYSIGGGFITTEEDFDKSTTDTNPPPYPFATATELLKLCKKHHLTIAELMLVNEKTWRSSAEIHKGILDIAKVMDDCINNGCKHDGVLPGGLNLKRRAPDLYRKLIEQKGVKSVFEQSDIMNHLNLYAMAVNEENAAGGRIVTAPTNGAAGIIPAVLKYCQQAHDRMSNEDIYTYFLTAAAIGILYKKGASISGAEVGCQGEVGVASSMAAAGLTAVLGGTIEQVENAAEIAMEHHLGMTCDPVLGLVQIPCIERNAMGAVKAVNATRMALIGDGQHQISLDKVIKTMKQTGMDMQSIYKETSMGGLAVNLPEC val_MD_idx008377 val +nitrocefin Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)C=O)[C@@H](O)[C@H]1O MGRVYYGGVERTYLYRGRILNLALEGRYEIVEHKPAVAVIALREGRMLFVRQMRPAVGLAPLEIPAGLIEPGEDPLEAARQELAEETGLSGDLTYLFSYFVSPGFTDEKTHVFLAENLKEVEAHPDEDEAIEVVWMRPEEALERHQRGEVEFSATGLVGVLYYHAFLRGR val_MD_idx007610 val +sinapyl aldehyde CC(=O)[O-] MSSKLVLVLNCGSSSLKFAIIDAVNGEEYLSGLAECFHLPEARIKWKMDGNKQEAALGAGAAHSEALNFIVNTILAQKPELSAQLTAIGHRIVHGGEKYTSSVVIDESVIQGIKDAASFAPLHNPAHLIGIEEALKSFPQLKDKNVAVFDTAFHQTMPEESYLYALPYNLYKEHGIRRYGAHGTSHFYVTQEAAKMLNKPVEELNIITCHLGNGGSVSAIRNGKCVDTSMGLTPLEGLVMGTRSGDIDPAIIFHLHDTLGMSVDAINKLLTKESGLLGLTEVTSDCRYVEDNYATKEDAKRAMDVYCHRLAKYIGAYTALMDGRLDAVVFTGGIGENAAMVRELSLGKLGVLGFEVDHERNLAARFGKSGFINKEGTRPAVVIPTNEELVIAQDASRLTA val_WT_idx009861 val +o-acetyl-l-serine OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O MANKTKKPIYPFEDWVIRETQFSIDTNYRNETIFTLANGYIGMRGTFEERYSGPKNTSFNGTYINGFYEIHDIVYPEGGYGFAKIGQTMLNVADSKIIKLYVDGEEFDLLQGKILFYERVLDMKKGFVERKVKWESPTGKILEVKIKRIVSLNRQHLAAISFTMQPVNFTGKIRFVSAIDGNVSNINDSEDVRVGSNLKGKVLKTIDKSVEGLKGWIVQKTQKSNFSYACAIDNVLVADSKYEVSNSLEEDGVKVIVDLEAEKGTSYTLNKFISYYTSKDFDENKLVALALEEIEKAKNDGFETIEKEQEEFLNSFWKDADVIIEGDKALQQGIRFNEFHLLQSVGRDGKTNIAAKGLTGGGYEGHYFWDSDIYIMPFFLYTKPEIAKALVMYRYNLLDAARSRAKELGHKGALYPWRTIDGPECSAYFPTGTAQYHINADIVYALKRYVEATNDVDFLYDYGCEILFETARFWEDLGAYIPLKGNKFCINCVTGPDEYTALVDNNAYTNYMAKMNLEYAYDIANKMKKEVPQKYQKVASKLNLKDEEIVAWKKAADNMYLPYSKELDIIPQDDSFLYKERITVDEIPEDQFPLLLHWHYLNIYRYQICKQPDVLLLMFLQREKFTKDELKKNYDYYEPITTHDSSLSPAIFSILANEIGYTDKAYKYFMMTARMDLDDYNDNVKDGIHAASMAGTWSAVVNGFGGMRVYTNELHFEPRLPKEWNLLSFNVRYKGRKINVKLTKENVVFALLEGEPIEIYYFDKKILLEKGEIK val_MD_idx005410 val +trans-permethrin [O-][Cl+][O-] MNNRYSFIGGRTGQWQVVKIRNVLGPGLQLVEKVNILNGAVAEIPLDSAWRLQGFASNIRYAIRTELEALQAVQPMLNRAEAILAVLIPIKKSAQWWEMAQDERRDIFERESHHTAVGLEYLPGVARRLLHCRDLGEEFDFLTWFEFAPEHSSAFNELLLRMRASKEWEYVEREVEVWLKRL val_WT_idx006590 val +n(omega)-(l-arginino)succinate CC(O)=N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O MKKDTMLAGRVTIPTDVDVVPETMELLNRWGADAIRDCDGTDYPEELKAVQAKVYSTYYTTRKDNAWAKAHPEEVQQCYIMTSFYTATETTLRIPLLKGIAKELMMVNNYDDKVRWWEVIDRSTAMVVSTDTWSYDKETGEVIITNCEPFHNYTVSFLAYLIWDPVHMYNAVVNGWQGVEHQITFDVRQPKTREYSMVRLRKFIEEHPYVDVIRYTTFFHQFTLVFDEMMREKYVDWYGYSASVSPYILEQFEKEVGYRFRPEFIIDQGYYNNQYRIPSKEFKDFQAFQRREVAKLAKEMVDITHEYGKEAMMFLGDHWIGTEPFMEEFKTIGLDAVVGSVGNGSTLRLISDIPGVKYTEGRFLPYFFPDTFHEGGDPVKEAKVNWVTARRAILRKPIDRIGYGGYLKLACQFPEFIDYVESVCNEFRELYENIKGTTPFCIKRVAVLNSWGKMRAWGAHMVHHALYQKQNYSYAGVIESLSGTPFEVSFISFDDIKKDKNILKNIDVIINVGDGDTAHTGGLVWEDADISSAIHQFVYEGGGLIGIGEPTGHQYQGRYIQLANVFGIEKETGFTLNYDKYNWDAVESHFITEDCTKEVDFGEGKKNMYALEGTTILVQMEKEVQMAVNEFGKGRSVYLSGLPYSFENSRVLYRSILWSAHEEENLHKWYSSNFNVEVHAYVKNNKYCVVNNTYEPQNTTIYRGDSSSFDLELEANEIIWYEI val_WT_idx008687 val +geraniol COC(=O)c1cc(O)c(O)c(O)c1 MRSALNILAGAATLTVAQAASLSDVCTNSHVKSALPSIDLINGLVIDPSSITTNAVYNASTPGGDYFPAASAYDFCNVTLTYAHPGRNDRVHLKLWMPAPDQFQNRWLSTGGGGFAINHDEQQLPGGVQYGAAAGITDGGFGSFYTQFDQVFLLANGTINYEALYMFGYQAHHELSVIGKALTKNFYGTGDAKLYAYWQGCSEGGREGFSQVQRFQEFDGAVIGAPALRYGQQQANHLYGNLVEHTLKYYPPPCELEKIVNLTITACDRLDGRSDGVVSRTDLCKLHFNINSTIGAPYSCPASTTTTGTTPAQNGTVSALGAAAARKMLDGLRTLDSRRAYIFYQPSATFDDAQTKYNPETKQFELEVSAYAAEWIPRFLQLQNYTLSSLENVTYDTLKDWMELGWQRYEDVLQTTWPDLTPFQSAGGKVLHYHGESDPSIPAGSSVHYHESVRKTMYPNMSFNESNQALNEWNRLFLVPGAAHCASSTDQPNGPFPQATLKTLIEWVENSIVPETLNGTVLDGDHKGEQQQICAWPLRPLWTENGTVMNCVYDQASLDTWDYEFDAYRIPLY val_WT_idx010439 val +s-adenosyl-l-methionine CC[N+](=O)[O-] MPIDFHLSASQKGTYQAARSLARNLLMPARQTYLQHPPNSPLRFQSTQPTYAAAVSAGILKGQISPAHGGTGGTLIESAILVEECYSVEPSAALTIFATGLGLTPINLAAGPQHAEFLAPFLSGEGSPLASLVFSEPGGVANALEKGAPGFQTTARLEGDEWVINGEKMWATNCAGWDFKGCDLACVVCRDATTPLEEGQDPENKVMIILVTRADLDRNGEGSFEVLRHVATPGHTSVSGPHVRYTNVRVPTKNVLCPAGQGAKVAFGAFDGAAVLVGAMGVGLMRAAFDAALKFAKEDNRGGAVPLLERQAFADLLSGVKIQTEAARALTWKAAHAMENGPGDYDARRELALAAKVFCSEAAVKACTDVINAVGISAYDLQRPFSDLLNTAVVLPIFDGGNVGIRRRHLQQLMLKPTYDAWSSTYGSFP val_MD_idx004807 val +d-proline O=C(CO)COP(=O)(O)O MAPSRKFFVGGNWKMNGRKKNLGELITTLNAAKVPADTEVVCAPPTAYIDFARQKLDPKIAVAAQNCYKVTNGAFTGEISPGMIKDCGATWVVLGHSERRHVFGESDELIGQKVAHALSEGLGVIACIGEKLDEREAGITEKVVFEQTKVIADNVKDWSKVVLAYEPVWAIGTGKTATPQQAQEVHEKLRGWLKSNVSDAVAQSTRIIYGGSVTGATCKELASQPDVDGFLVGGASLKPEFVDIINAKQ val_WT_idx004350 val +d-glucose OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O MLDDIRGFMNTFSETMFMDVINYSLTRDRYDSVFLQRQNYRDLGQLKEILTNDDGIKIKFDGYDLKIQGTADGTIKFTWTDGPEIPVTDPEFVKPRLDNGVYEFGDYRLLIEKDGFSIRDVEGTILHREFFPSFGENITHAFELNQGDIIAGLGEKAAPINMIGHVFRLWNHDANGSYGPDSDPLYVNVPIMLHGHAGRFILILYVNAGDATVDVGYSDEHRVSSSFKSKPLAYYVITGNLDTIYEKLSLITGKPQKPPYWAFEFQQSRYSYMDTKEVRDLVDGFASRGIPLGAVYLDIDYMDRFKMFTFDPQRFGDVKQLTEYMEQKGVKLITIMEPSIKMEHGFDLYEEGLKGGYFVKYPDGNVMYAPVWPEMAAFPDFTDEKAREWYASKYDFMRSMGVSGFWHDMNEPAIFVGWGDNTMPRSAVHRIGRHEEVHNLYGYYMDKAAYDHLSKVERPFILSRSGWAGISRYGWIWTGDTETSWKELKQNIITIMHMSMSGITLTGCDIGGFTGSPTPELFIRWLQASLFFPLYRVHSDKKSKRREPWAFGSHEKEIIEIIRLRHSFVPHIYSEAISSSITGLPLVRPVFWADPSRNDLMSVDDEYTFGGSILIAPIVEEHAVIRRIILPSGRWYNISDDRIVEGSLSINVDLSTVPIFVREGSAILRENDGIELHLYLANERRKSILYISDGNDDIKVEVEFDSKSVDINPQKVPKIKAIVMHGFREDELILNGEPIKTSDGIIRLK val_WT_idx011092 val +d-proline CCCC(=O)C(=O)[O-] MTLEIFEYLEKYDYEQVVFCQDKESGLKAIIAIHDTTLGPALGGMRMWTYDSEEAAIEDALRLAKGMTYKNAAAGLNLGGAKTVIIGDPRKDKSEAMFRALGRYIQGLNGRYITAVDVGTTVDDMDIIHEETDFVTGISPSFGSSGNPSPVTAYGVYRGMKAAAKEAFGTDNLEGKVIAVQGVGNVAYHLCKHLHAEGAKLIVTDINKEAVQRAVEEFGASAVEPNEIYGVECDIYAPCALGATVNDETIPQLKAKVIAGSANNQLKEDRHGDIIHEMGIVYAPDYVINAGGVINVADELYGYNRERALKRVESIYDTIAKVIEISKRDGIATYVAADRLAEERIASLKNSRSTYLRNGHDIISRR val_MD_idx004413 val +ribose 5-phosphate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MKTAHWADFYAEKIKKEKGPKNLYTVASGISPSGTVHIGNFREVISVDLVARALRDSGSKVRFIYSWDNYDVFRKVPKNMPEQELLTTYLRQAITRVPDTRSHKTSYARANEIEFEKYLPVVGINPEFIDQSKQYTSNAYASQIKFALDHKKELSEALNEYRTSKLEENWYPISVFCTKCNRDTTTVNNYDNHYSVEYSCECGNQESLDIRTTWAIKLPWRIDWPMRWKYEKVDFEPAGKDHHSSGGSFDTSKNIVKIFQGSPPVTFQYDFISIKGRGGKISSSSGDVISLKDVLEVYTPEVTRFLFAATKPNTEFSISFDLDVIKIYEDYDKFERIYYGVEDVKEEKKRAFKRIYELSQPYMPSKRIPYQVGFRHLSVISQIFENNINKILNYLKNVQEDQKDKLINKINCAINWIRDFAPEDFKFSLRSKFDNMEILEENSKKAINELLDFLKKNFEVATEQDIQNEIYKISRENNIEPALFFKQIYKILIDKEKGPKLAGFIKIIGIDRFEKITSKYV val_MD_idx009087 val +nadh O=C(/C=C/c1ccc(O)c(O)c1)O[C@@H]1C[C@](O)(C(=O)O)C[C@@H](O)[C@H]1O MRLPNLTLLVWAATSVGLVSALPQVSYKADATASAPTVKLHQGTVRGLADDNYGLEQFFGIPYAKPPVGSLRFAKPQPLGPASSHKTVIDATRFGDICMQTVAPSPLYNMSEDCLNLNVVRPKGTTAKDKLPVLVWIYGGAFRQGSTPIYNASELVQKSVEIGKPIVFVAISYRVGPFGFIGGSEIADSDSATSNAGLYDQRLGLKWIRHNIGKFGGDKNRVTLFGQSAGAMSIALQNFAYDGNNHGLWHAAIMNSGGIAPGPLLTPKHPTVEQSFKRLANGVGCTGGSLLRCLRKANASEVQTVASNLTAQAGGTFPIPGALAWLPLVDYELITNYPSVNLPQGKLADIPVIQGNALDEGTSFAQKQLNSSADFERWVRSAAVIHNTSYTEQALQKVFELYPDVPEQGSPFYNAETATSAATTSDLNSRQYPPLTSNQYKRSAAFFGDFTFQAQRRTYLKAATLGWKKNKAKVWSYEFQQNDKFANGTGSLLGPYHGADVKYYFIRPDGRQKDPVLADRMPRAYISFVYHHDPTVLGGFEWPPYGKGKKLLQMKGDNTTVIEDAYRKEAMDALTNRKAAKVFGF val_WT_idx010497 val +d-phenylalanine O=C(O)C(CO)OP(=O)(O)O MAAYRLVLVRHGESAWNLENRFCGWYDADLSPAGQQEARRGGEALRDAGYEFDICFTSVQKRAIRTLWNVLDAIDQMWLPVVRTWRLNERHYGALTGLNKAETAAKHGEAQVKIWRRSFDIPPPPMQSDHPFFSTISKDRRYADLTEDQLPTCESLKDTIARALPFWNEEIVPQIKEGKRVLIAAHGNSLRGIVKHLEGMSEEAIMELNLPTGIPIVYELDKNLKPIKPMQFLGDEETVRKAMEAVAAQGKVKK val_WT_idx004447 val +sisomycin CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O MVSAVLRTILVTGGAGYIGSHTVLQLLLQGFRVVVVDSLDNASEEAIRRVRQLANNTNLLEFRKVDLRDKAALEDIFSSQRFEAVIHFAGLKAVGESVEKPLLYYDNNLIGTITLLQVMAAHGCKKLVFSSSATVYGWPKEVPCTEEFPLSATNPYGRTKLVIEDICRDLQRSDPDWKIILLRYFNPVGAHPSGYIGEDPLGVPNNLMPYVQQVAVGRRPALTVYGTDYNTKDGTGVRDYIHVVDLADGHIAALRKLYEDSDRIGCEVYNLGTGKGTSVLEMVAAFEKACGKKIPLVYAGRRAGDAETVYAATAKAEKELKWKAKFGVEEMCRDLWNWASKNPYGYGSSDNGH val_WT_idx013493 val +gdp-d-glucose N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 MSGPRPVVLSGPSGAGKSTLLKRLLQEHSGIFGFSVSHTTRNPRPGEENGKDYYFVTREVMQRDIAAGDFIEHAEFSGNLYGTSKVAVQAVQAMNRICVLDVDLQGVRNIKATDLRPIYIFVQPPSLHVLEQRLRQRNTETEESLVKRLAAAQADMESSKEPGLFDVVIINDSLDQAYAELKEALSEEIKKAQRTGA val_MD_idx006392 val +n-octyl-beta-d-glucoside O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1 MKLLVVLSLVAVACNASIVRQQRRFPDDFLFGTATASYEIEGAWDEDGKGENIWDYMVHNTPEVIRDLSNGDIAADSYHNYKRDVEMMRELGLDAYRFSLSWARILPTGMANEVNPAGIAFYNNYIDEMLKYNITPLITLYHWDLPQKLQELGGFANPLISDWFEDYARVVFENFGDRVKMFITFNEPREICFEGYGSATKAPILNATAMGAYLCAKNLVTAHAKAYYLYDREFRPVQGGQCGITISVNWFGPATPTPEDEMAAELRRQGEWGIYAHPIFSAEGGFPKELSDKIAEKSAQQGYPWSRLPEFTEEEKAFVRGTSDLIGVNHYTAFLVSATERKGPYPVPSLLDDVDTGSWADDSWLKSASAWLTLAPNSIHTALTHLNNLYNKPVFYITENGWSTDESRENSLIDDDRIQYYRASMESLLNCLDDGINLKGYMAWSLMDNFAWMEGYIERFGLYEVDFSDPARTRTPRKAAFVYKHIIKHRVVDYEYEPETMVMTIDEGH val_MD_idx006952 val +idp CC(O)(CC(=O)C(=O)[O-])C(=O)[O-] MNTLIGKTGIVVRNIQRAELDSIDALGRLGVATVHEAQNRKGLLSSKMRPIQQGTSLAGSAVTVLVAPGDAWMFHVAVEQCRPGDVLVVSPSSPCTDGYFGDLLATSLQARGVRALIVDAGVRDTQTLRDMGFAVWARAINAQGTVKETLGSVNLPVICGGQLINPGDIVVADDDGVVVVRRDECESTLVAAAERAGLEEEKRLRLAAGELGLDIYKMRERLEAKGLRYVDNIEDLEG val_MD_idx008138 val +menadione N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21 MKQYQDLIKDIFENGYETDDRTGTGTIALFGSKLRWDLTKGFPAVTTKKLAWKACIAELIWFLSGSTNVNDLRLIQHDSLIQGKTVWDENYENQAKDLGYHSGELGPIYGKQWRDFGGVDQIIEVIDRIKKLPNDRRQIVSAWNPAELKYMALPPSHMFYQFNVRNGYLDLQWYQRSVDVFLGLPFNIASYATLVHIVAKMCNLIPGDLIFSGGNTHIYMNHVEQCKEILRREPKELCELVISGLPYKFRYLSTKEQLKYVLKLRPKDFVLNNYVSHPPIKGKMAV val_MD_idx000982 val +gtp O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MSRSGTDPQQRQQASEADAAAATFRANYHQHIRYNPLQDEWVLVSAHRMKRPWQGQVEPQLLKTVPRHDPLNPLCPGAIRANGEVNPQYDSTFLFDNDFPALQPDAPSPGPSDHPLFQAKSARGVCKVMCFHPWSDVTLPLMSVPEIRAVVDAWASVTEELGAQYPWVQIFENKGAMMGCSNPHPHCQVWASSFLPDIAQREERSQQAYKSQHGEPLLMEYSRQELLRKERLVLTSEHWLVLVPFWATWPYQTLLLPRRHVRRLPELTPAERDDLASIMKKLLTKYDNLFETSFPYSMGWHGAPTGSEAGANWNHWQLHAHYYPPLLRSATVRKFMVGYEMLAQAQRDLTPEQAAERLRALPEVHYHLGQKDRETATIA val_MD_idx006413 val +3-hydroxyacetophenone COc1ccccc1O QLNATFYSGTCPNASAIVRSTIQQAFQSDTRIGASLIRLHFHDCFVDGCDASILLDDSGSIQSEKNAGPNANSARGFNVVDNIKTALENTCPGVVSCSDILALASEASVSLTGGPSWTVLLGRRDSLTANLAGANSAIPSPFEGLSNITSKFSAVGLNTNDLVALSGAHTFGRARCGVANNRLFNFSGTNGPDPTLNSTLLSSLQQLCPQNGSASTITNLDLSTPDAFDNNYFANLQSNNGLLQSDQELFSTLGSATIAVVTSFASNQTLFFQAFAQSMINMGNISPLTGSNGEIRLDCKKVDGS val_MD_idx003531 val +acetaldehyde Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MTESNEDLFGIASHFALEGAVTGIEPYGDGHINTTYLVTTDGPRYILQQMNTSIFPDTVNLMRNVELVTSTLKAQGKETLDIVPTTSGATWAEIDGGAWRVYKFIEHTVSYNLVPNPDVFREAGSAFGDFQNFLSEFDASQLTETIAHFHDTPHRFEDFKAALAADKLGRAAACQPEIDFYLSHADQYAVVMDGLRDGSIPLRVTHNDTKLNNILMDATTGKARAIIDLDTIMPGSMLFDFGDSIRFGASTALEDEKDLSKVHFSTELFRAYTEGFVGELRGSITAREAELLPFSGNLLTMECGMRFLADYLEGDIYFATKYPEHNLVRTRTQIKLVQEMEQKASETRAIVADIMEAAR val_WT_idx009569 val +ammonium sulfate CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O MAQEVIKIRGGRTLNGEVNISGAKNSAVAIIPATLLAQGHVKLEGLPQISDVKTLVSLLEDLNIKASLNGTELEVDTTEIQNAALPNNKVESLRASYYMMGAMLGRFKKCVIGLPGGCPLGPRPIDQHIKGFKALGAEIDESSTTSMKIEAKELKGAHIFLDMVSVGATINIMLAAVYATGQTVIENAAKEPEVVDVANFLTSMGANIKGAGTSTIKINGVKELHGSEYQVIPDRIEAGTYMCIAAACGENVILNNIVPKHVETLTAKFSELGVNVDVRDERIRINNNAPYQFVDIKTLVYPGFATDLQQPITPLLFMANGPSFVTDTIYPERFKHVEELKRMGANIEVDEGTATIKPSTLHGAEVYASDLRAGACLIIAGLIAEGVTTIYNVKHIYRGYTDIVEHLKALGADIWTETV val_WT_idx002473 val +l-glutamate N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MIRGSTELVAIVGSPIAQVKSPQNFNTWFNHNNCNLAMLPIDLHEAALDSFADTLRGWQNLRGCVVTVPYKQALANRVDGLSERAAALGSINVIRRERDGRLLGDNVDGAGFLGAAHKHGFEPAGKRALVIGCGGVGSAIAYALAEAGIASITLCDPSTARMGAVCELLGNGFPGLTVSTQFSGLEDFDLVANASPVGMGTRAELPLSAALLATLQPDTLVADVVTSPEITPLLNRARQVGCRIQTGPEMAFAQLGHLGAFMGVTPLEI val_WT_idx005483 val +nadp+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MGDSHVDTSSTVSEAVAEEVSLFSMTDMILFSLIVGLLTYWFLFRKKKEEVPEFTKIQTLTSSVRESSFVEKMKKTGRNIIVFYGSQTGTAEEFANRLSKDAHRYGMRGMSADPEEYDLADLSSLPEIDNALVVFCMATYGEGDPTDNAQDFYDWLQETDVDLSGVKFAVFGLGNKTYEHFNAMGKYVDKRLEQLGAQRIFELGLGDDDGNLEEDFITWREQFWPAVCEHFGVEATGEESSIRQYELVVHTDIDAAKVYMGEMGRLKSYENQKPPFDAKNPFLAAVTTNRKLNQGTERHLMHLELDISDSKIRYESGDHVAVYPANDSALVNQLGKILGADLDVVMSLNNLDEESNKKHPFPCPTSYRTALTYYLDITNPPRTNVLYELAQYASEPSEQELLRKMASSSGEGKELYLSWVVEARRHILAILQDCPSLRPPIDHLCELLPRLQARYYSIASSSKVHPNSVHICAVVVEYETKAGRINKGVATNWLRAKEPAGENGGRALVPMFVRKSQFRLPFKATTPVIMVGPGTGVAPFIGFIQERAWLRQQGKEVGETLLYYGCRRSDEDYLYREELAQFHRDGALTQLNVAFSREQSHKVYVQHLLKQDREHLWKLIEGGAHIYVCGDARNMARDVQNTFYDIVAELGAMEHAQAVDYIKKLMTKGRYSLDVWS val_WT_idx001942 val +zn2+ NC(Cc1c[nH]c2ccc(F)cc12)C(=O)O MAHAMENSWTISKEYHIDEEVGFALPNPQENLPDFYNDWMFIAKHLPDLIESGQLRERVEKLNMLSIDHLTDHKSQRLARLVLGCITMAYVWGKGHGDVRKVLPRNIAVPYCQLSKKLELPPILVYADCVLANWKKKDPNKPLTYENMDVLFSFRDGDCSKGFFLVSLLVEIAAASAIKVIPTVFKAMQMQERDTLLKALLEIASCLEKALQVFHQIHDHVNPKAFFSVLRIYLSGWKGNPQLSDGLVYEGFWEDPKEFAGGSAGQSSVFQCFDVLLGIQQTAGGGHAAQFLQDMRRYMPPAHRNFLCSLESNPSVREFVLSKGDAGLREAYDACVKALVSLRSYHLQIVTKYILIPASQQPKENKTSEDPSKLEAKGTGGTDLMNFLKTVRSTTEKSLLKEG val_WT_idx006595 val +d-ribose 5-phosphate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MEFSSSAARRHRHHPKDKLLVIMGATGTGKSRLSVELATHFNGEIINSDKMQVYKGLDTTTNKIPLDDRLGVPHHLLGEVDSEAHGELTRSEFRSLAGKAVSEITARRKLPVLAGGSNSFIHALLVDRFDPEYDVFDERSDQPADSSKVLLRYNCCFLWVDVSLRVLEDYLLKRVDDMLNSGMFDELAEFYDPEEDHGPANWTGLRKAIGVPEFDRYFERCRPGEKGEWDRVRREAYEEAVREIKENTCQLAKRQIGKILRLKKLGWDLRRLDATEAFRAVMTSDSGKRCSEIWERQVLEPSVKIVKRFLDE val_WT_idx009060 val +pyruvate C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MINKTLLQKRFNVAAVSYDQYANVQKKMAHSLLSTLNRRYSTNSSIRILELGCGTGYVTEQLSNLFPKAQITAIDFAESMIAVAKTRQNVNNVTFYCEDIERLRLEETYDVIISNATFQWLNDLKQVITNLFRHLSIEGILLFSTFGQETFQELHASFQRAKEEKNIQNETSIGQRFYSKNQLRHICEIETGDVHVSETCYIERFTEVREFLHSIRKVGATNSNEESYCQSPSLFRAMLRIYERDFTGNEGIMATYHALFVHITKEGKR val_WT_idx008057 val +l-ascorbate N[C@@H](Cc1ccccc1)C(=O)O MNDRADFVVPDITTRKNVGLSHDANDFTLPQPLDRYSAEDHATWATLYQRQCKLLPGRACDEFMEGLERLEVDADRVPDFNKLNQKLMAATGWKIVAVPGLIPDDVFFEHLANRRFPVTWWLREPHQLDYLQEPDVFHDLFGHVPLLINPVFADYLEAYGKGGVKAKALGALPMLARLYWYTVEFGLINTPAGMRIYGAGILSSKSESIYCLDSASPNRVGFDLMRIMNTRYRIDTFQKTYFVIDSFKQLFDATAPDAAPLYLQLADAQPWGAGDVAPDDLVLNAGDRQGWADTEDV val_MD_idx003776 val +d-glyceraldehyde 3-phosphate N[C@@H](Cc1ccccc1)C(=O)O MAGVAQNGHQEMDFCVKVDPLNWEMAADSLKGSHLDEVKKMVAEFRKPVVKLGGETLTVAQVAAIAAKDNAKTVKVELSEGARAGVKASSDWVMDSMSKGTDSYGVTTGFGATSHRRTKNGGALQKELIRFLNAGVFGNGTESCHTLPQSGTRAAMLVRINTLLQGYSGIRFEILEAITKLLNHNVTPCLPLRGTITASGDLVPLSYIAGLLTGRPNSKAIGPNGETLNAEEAFRVAGVNSGFFELQPKEGLALVNGTAVGSGLASMVLFDANILAVFSEVLSAIFAEVMNGKPEFTDHLTHKLKHHPGQIEAAAIMEHILDGSSYVKAPQKLHETDPLQKPKQDRYALRTSPQWLGPQIEVIRSATKMIEREINSVNDNPLIDVSRNKALHGGNFQGTPIGVSMDNARLALASIGKLMFAQFSELVNDYYNNGLPSNLTAGRNPSLDYGFKGSEIAMASYCSELQFLANPVTNHVQSAEQHNQDVNSLGLISARKTAEAVDILKLMSSTYLVALCQAIDLRHLEENLRNAVKNTVSQVAKRTLTMGANGELHPSRFCEKDLLRVVDREYVFRYADDACSANYPLMQKLRQVLVDHALENGENEKNANSSIFQKILAFEGELKAVLPKEVESARISLENGNPAIANRIKECRSYPLYRFVREELGAELLTGEKVRSPGEECDKVFTAMCNGQIIDSLLECLKEWNGAPLPIC val_WT_idx013227 val +2-oxobutyrate Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O MAALMTPGTGAPPAPGDFSGEGSQGLPDPSPEPKQLPELIRMKRDGGRLSEADIRGFVAAVVNGSAQGAQIGAMLMAIRLRGMDLEETSVLTQALAQSGQQLEWPEAWRQQLVDKHSTGGVGDKVSLVLAPALAACGCKVPMISGRGLGHTGGTLDKLESIPGFNVIQSPEQMQVLLDQAGCCIVGQSEQLVPADGILLAARDVTATVDSLPLITASILSKKLVEGLSALVVDVKFGGAAVFPNQEQARELAKTLVGVGASLGLRVAAALTAMDKPLGRCVGHALEVEEALLCMDGAGPPDLRDLVTTLGGALLWLSGHAGTQAQGAARVAAALDDGSALGRFERMLAAQGVDPGLARALCSGSPAERRQLLPRAREQEELLAPADGTVELVRALPLALVLHELGAGRSRAGEPLRLGVGAELLVDVGQRLRRGTPWLRVHRDGPALSGPQSRALQEALVLSDRAPFAAPSPFAELVLPPQQ val_MD_idx005537 val +l-arogenate CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MSQLKDTLFRKIEEQRPRVTRLLKEYGQVELDKVTIAQAIGGVRGVKCLVTDISYLDPEEGVRFRGKTIPETFAALPKVPGSEYPYVEGFWYFLLTGEVPTMEQTLEVVADFQARRPVPQYVFDALRAMPRDLHPMAMLSAAIVVMQGESIFAKRYNEGMGKGDLWDPMYEDSCNLLAKLPAIAAYIYRLKYKGDTPIPSDPELDFGGDFAHMMGIAPPYDDVARMYFILHSDHESGNVSAHTTRLVASALADAYYSLSAGVNGLSGPLHGLANQEVLRWIQSKMEKLGGKLPTEEELERYLWDTLNSGQVIPGYGHAVLRRTDPRFSAQMEFCEKYLPNDDLYRLVKMLYKVAPKVLQEHGKARNPWPNVDAQSGVIQWHYGITQYEYYTVLFAVGRALGVLANITWDRALGYPLERPKSITLDMMEKTAGIQ val_WT_idx008593 val +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKQYQMYVGGEWIDASNGQTEPVVSPINEEVLAYIQDADASDAERVLAVATTAQKEWAKQPARQRAEVLRKFAQLIRDNKQYLAELLVKEQGKLLKVALGEVEATSTFIEYACDWARQMDGDIVKSDNANEQIMIHKIPRGVVVAITAWNFPLALAGRKIGPALVAGNSIVVKPTSETPLATLELGYLAEQAGIPAGVLNIVTGGGRTLGNELVGHRMTNMVSMTGSTPAGQSIIRASANNMAHVQLEAGGKAPFIVMEDADLEQAAAAALHSRFDNCGQVCTCNERMYVHGAVYDEFMRIFMGKVEAIKVGDPMDPASDMGPKVNANELAHMEELVAEAVDEGATVLFGGKKLEGPEFEKGFWFEPTVLTNVTQDMTIVHEESFGPILPVIKFDSFDEVIEYANDSDYGLAAMICTQNMHYINRLLTELESGEIYVNRGHGEQHQGFHNGYKLSGTGGEDGKYGFEQYLEKKTFYINYN val_MD_idx004102 val +cholesterol O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)c(Cl)c1 MMMKQYLQYLAAALPLVGLAAGQRAGNETPENHPPLTWQRCTAPGNCQTVNAEVVIDANWRWLHDDNMQNCYDGNQWTNACSTATDCAEKCMIEGAGDYLGTYGASTSGDALTLKFVTKHEYGTNVGSRFYLMNGPDKYQMFNLMGNELAFDVDLSTVECGINSALYFVAMEEDGGMASYPSNQAGARYGTGYCDAQCARDLKFVGGKANIEGWKSSTSDPNAGVGPYGSCCAEIDVWESNAYAFAFTPHACTTNEYHVCETTNCGGTYSEDRFAGKCDANGCDYNPYRMGNPDFYGKGKTLDTSRKFTVVSRFEENKLSQYFIQDGRKIEIPPPTWEGMPNSSEITPELCSTMFDVFNDRNRFEEVGGFEQLNNALRVPMVLVMSIWDDHYANMLWLDSIYPPEKEGQPGAARGDCPTDSGVPAEVEAQFPDAQVVWSNIRFGPIGSTYDF val_WT_idx011037 val +sucrose N[C@@H](Cc1ccc(Cl)cc1)C(=O)O MSIVNESGSQPVVSRDETLSQIERTSFHISSGKDISLEEIARAARDHQPVTLHDEVVNRVTRSRSILESMVSDERVIYGVNTSMGGFVNYIVPIAKASELQNNLINAVATNVGKYFDDTTVRATMLARIVSLSRGNSAISIVNFKKLIEIYNQGIVPCIPEKGSLGTSGDLGPLAAIALVCTGQWKARYQGEQMSGAMALEKAGISPMELSFKEGLALINGTSAMVGLGVLLYDEVKRLFDTYLTVTSLSIEGLHGKTKPFEPAVHRMKPHQGQLEVATTIWETLADSSLAVNEHEVEKLIAEEMDGLVKASNHQIEDAYSIRCTPQILGPVADTLKNIKQTLTNELNSSNDNPLIDQTTEEVFHNGHFHGQYVSMAMDHLNIALVTMMNLANRRIDRFMDKSNSNGLPPFLCAENAGLRLGLMGGQFMTASITAESRASCMPMSIQSLSTTGDFQDIVSFGLVAARRVREQLKNLKYVFSFELLCACQAVDIRGTAGLSKRTRALYDKTRTLVPYLEEDKTISDYIESIAQTVLTKNSDI val_WT_idx013689 val +nad+ CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O MEKNGNNRKLRVCVATCNRADYSKLAPIMFGIKTEPEFFELDVVVLGSHLIDDYGNTYRMIEQDDFDINTRLHTIVRGEDEAAMVESVGLALVKLPDVLNRLKPDIMIVHGARFDALALATSAALMNIRILHIEGGEVSGTIDDSIRHAITKLAHYHVCCTRSAEQHLISMCEDHDRILLAGCPSYDKLLSAKNKDYMSIIRMWLGDDVKSKDYIVALQHPVTTDIKHSIKMFELTLDALISFNKRTLVLFPNIDAGSKEMVRVMRKKGIEHHPNFRAVKHVPFDQFIQLVAHAGCMIGNSSCGVREVGAFGTPVINLGTRQIGRETGENVLHVRDADTQDKILQALHLQFGKQYPCSKIYGDGNAVPRILKFLKSIDLQEPLQKKFCFPPVKENISQDIDHILETLSALAVDLGGTNLRVAIVSMKGEIVKKYTQFNPKTYEERINLILQMCVEAAAEAVKLNCRILGVGISTGGRVNPREGIVLHSTKLIQEWNSVDLRTPLSDTLHLPVWVDNDGNCAALAERKFGQGKGLENFVTLITGTGIGGGIIHQHELIHGSSFCAAELGHLVVSLDGPDCSCGSHGCIEAYASGMALQREAKKLHDEDLLLVEGMSVPKDEAVGALHLIQAAKLGNAKAQSILRTAGTALGLGVVNILHTMNPSLVILSGVLASHYIHIVKDVIRQQALSSVQDVDVVVSDLVDPALLGAASMVLDYTTRRIY val_MD_idx006907 val +5alpha-pregnane-3,20-dione O=C(O)[C@H]1CCCN1 MKRHYEAVVIGGGIIGSAIAYYLAKENKNTALFESGTMGGRTTSAAAGMLGAHAECEERDAFFDFAMHSQRLYKGLGEELYALSGVDIRQHNGGMFKLAFSEEDVLQLRQMDDLDSVSWYSKEEVLEKEPYASGDIFGASFIQDDVHVEPYFVCKAYVKAAKMLGAEIFEHTPVLHVERDGEALFIKTPSGDVWANHVVVASGVWSGMFFKQLGLNNAFLPVKGECLSVWNDDIPLTKTLYHDNCYIVPRKSGRLVVGATMKPGDWSETPDLGGLESVMKKAKTMLPAIQNMKVDRFWAGLRPGTKDGKPYIGRHPEDSRILFAAGHFRNGILLAPATGALISDLIMNKEVNQDWLHAFRIDRKEAVQI val_MD_idx000805 val +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKESIAEKDADWRKATENGFKVGTYEELIPQADLVINLTPDKAHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG val_MD_idx000323 val +coenzyme a CC(C)CC(=O)C(=O)O MELEKRLKEKLEAPTLDYEKYFSKKALGMKASEVRELLKLVESSDVISLAGGLPAPETFPVEIIAEITKEVLEKHAAQALQYGTTKGFTPLRLALAEWMRKRYDIPISKVDIMITSGSQQALDLIGRVFINPGDIVVVEAPTYLAALQAFKYYEPEFVQIPLDDEGMRVDLLEEKLQELEKEGKKVKLVYTIPTFQNPAGVTMSEKRRKRLLELASEYDFLIVEDNPYGELRYSGEPVKPIKAWDDEGRVMYLGTFSKILAPGFRIGWIAAEPHLIRKLEIAKQSVDLCTNPFSQVIAWKYVEGGHLDNHIPNIIEFYKPRRDAMLKALEEFMPEGVRWTKPEGGMFVWVTLPEGIDTKLMLEKAVAKGVAYVPGEAFFAHRDVKNTMRLNFTYVPEEKIREGIKRLAETIKEEMKK val_WT_idx009368 val +16-hydroxyhexadecanoic acid CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEESEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDFYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGEFIQVGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPEYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTGAPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEEGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDRHK val_MD_idx000405 val +4-methoxybenzyl alcohol O=[N+]([O-])c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 MKISDGNWLIQPGLNLIHPLQVFEVEQQDNEMVVYAAPRDVRERTWQLDTPLFTLRFFSPQEGIVGVRIEHFQGALNNGPHYPLNILQDVKVTIENTERYAEFKSGNLSARVSKGEFWSLDFLRNGERITGSQVKNNGYVQDTNNQRNYMFERLDLGVGETVYGLGERFTALVRNGQTVETWNRDGGTSTEQAYKNIPFYMTNRGYGVLVNHPQCVSFEVGSEKVSKVQFSVESEYLEYFVIDGPTPKAVLDRYTRFTGRPALPPAWSFGLWLTTSFTTNYDEATVNSFIDGMAERNLPLHVFHFDCFWMKAFQWCDFEWDPLTFPDPEGMIRRLKAKGLKICVWINPYIGQKSPVFKELQEKGYLLKRPDGSLWQWDKWQPGLAIYDFTNPDACKWYADKLKGLVAMGVDCFKTDFGERIPTDVQWFDGSDPQKMHNHYAYIYNELVWNVLKDTVGEEEAVLFARSASVGAQKFPVHWGGDCYANYESMAESLRGGLSIGLSGFGFWSHDIGGFENTAPAHVYKRWCAFGLLSSHSRLHGSKSYRVPWAYDDESCDVVRFFTQLKCRMMPYLYREAARANARGTPMMRAMMMEFPDDPACDYLDRQYMLGDNVMVAPVFTEAGDVQFYLPEGRWTHLWHNDELDGSRWHKQQHGFLSLPVYVRDNTLLALGNNDQRPDYVWHEGTAFHLFNLQDGHEAVCEVPAADGSVIFTLKAARTGNTITVTGAGEAKNWTLCLRNVVKVNGLQDGSQAESEQGLVVKPQGNALTITL val_WT_idx011055 val +n-formimino-l-glutamate N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 MPRIDADLKLDFKDVLLRPKRSSLKSRAEVDLERTFTFRNSKQTYSGIPIIVANMDTVGTFEMAAVMSQHSMFTAIHKHYSLDDWKLFATNHPECLQNVAVSSGSGQNDLEKMTSILEAVPQVKFICLDVANGYSEHFVEFVKLVRAKFPEHTIMAGNVVTGEMVEELILSGADIIKVGVGPGSVCTTRTKTGVGYPQLSAVIECADSAHGLKGHIISDGGCTCPGDVAKAFGAGADFVMLGGMFSGHTECAGEVFERNGRKLKLFYGMSSDTAMNKHAGGVAEYRASEGKTVEVPYKGDVENTILDILGGLRSTCTYVGAAKLKELSRRATFIRVTQQHNTVFS val_WT_idx007900 val +salicylate CC(C)C(=O)N=c1ccn([C@H]2C[C@H](O)[C@@H](CO)O2)c(O)n1 MQPNDITFFQRFQDDILAGRKTITIRDESESHFKTGDVLRVGRFEDDGYFCTIEVTATSTVTLDTLTEKHAEQENMTLTELKKVIADIYPGQTQFYVIEFKCL val_WT_idx011621 val +atp N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O MTRKQATIAVRSGLNDDEQYGCVVPPIHLSSTYNFTGFNEPRAHDYSRRGNPTRDVVQRALAELEGGAGAVLTNTGMSAIHLVTTVFLKPGDLLVAPHDCFGGSYRLFDSLAKRGCYRVLFVDQGDEQALRAALAEKPKLVLVESPSNPLLRVVDIAKICHLAREVGAVSVVDNTFLSPALQNPLALGADLVLHSCTKYLNGHSDVVAGVVIAKDPDVVTELAWWANNIGVTGGAFDSYLLLRGLRTLVPRMELAQRNAQAIVKYLQTQPLVKKLYHPSLPENQGHEIAARQQKGFGAMLSFELDGDEQTLRRFLGGLSLFTLAESLGGVESLISHAATMTHAGMAPEARAAAGISETLLRISTGIEDGEDLIADLENGFRAANKG val_MD_idx005750 val +proline N[C@@H](CCC(=O)O)C(=O)O MGLLTTGGQPLQWGTEENNRAKEYVSAHGIQQFLWVYNKQKELPDFPFLWGDEIEHQLVRLESRKVKLSLNAADVIKRLSQSSGESTAEWRPEYGSFMVESLPGKPYSSNVDSLCSVEVNMRRRYHMLDAAAGDNTFAVTLVTFPLMGVGGFTTSTETESPCSQSLFVPDACINDSHPAFKALTNNIRLRRGRKVCIQVPMFIDRYTMERTVDPRVNIDLHPRNVEIVCTFSGEKTSSKGKKFSCDTITPKRVPLENEAITNMTHLYTPVTHYYYAQYFQNLQAERVKQRYQACPCPVPSVNHPCIYMDCMAFGMGCNCLQLTMQLPNEAQARHIYDQLGILCPLFLALSSATPFQKGILCESDVRWLTITASVDDRKYEEVPHIIKSRYDSISVFVSSLTPNLEEFNDEVLRINDSYYNLLTREGVDSRLATHIAHLFIRDPLVIYDQMIDIDDHTHVDHFENIQSTNWQTVRLKLPVLDSTLGWRVEFRVMDVMPTPFENAAYSVFVVLLTRAIMRFGAVFYTKLSIVDENMGRAHNINPCQQHYIMRRDIFASKVTTDPSENCELTVGEVINGKPGEYYGLIPLVRRYLEEENIQSDVVEGYLNFISKRACGEIPTAAQYLRNFVKKHPDYREDSRLTEQIAHDVVNHVHQLACGGNASESMIGAYTLGSKRQREG val_MD_idx009247 val +cellobiose OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O MAKIIFPEDFIWGAATSSYQIEGAFNEDGKGESIWDRFSHTPGKIENGDTGDIACDHYHLYREDIELMKEIGIRSYRFSTSWPRILPEGKGRVNQKGLDFYKRLVDNLLKANIRPMITLYHWDLPQALQDKGGWTNRDTAKYFAEYARLMFEEFNGLVDLWVTHNEPWVVAFEGHAFGNHAPGTKDFKTALQVAHHLLLSHGMAVDIFREEDLPGEIGITLNLTPAYPAGDSEKDVKAASLLDDYINAWFLSPVFKGSYPEELHHIYEQNLGAFTTQPGDMDIISRDIDFLGINYYSRMVVRHKPGDNLFNAEVVKMEDRPSTEMGWEIYPQGLYDILVRVNKEYTDKPLYITENGAAFDDKLTEEGKIHDEKRINYLGDHFKQAYKALKDGVPLRGYYVWSLMDNFEWAYGYSKRYGLIYVDYENGNRRFLKDSALWYREVIEKGQVEAN val_MD_idx006949 val +glycerate 3-phosphate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MRAHYSYLKGDNVAVAQCPASCGELIQGWILGSEKLVSCPVDWYSTVAVTAAPPLINERPLSRAMVERVLAHWQYPAHWSNEIRVDVRSSIPVAKGMASSTADIAATAVATAHHLGHSLDETTLAQLCVSIEPTDSTVFHQLTLFDHNNAATQIACEPPPPIDLLVLESPVTLRTQDYHRLPRQQKLIASSATLQQAWNLVQEACITQNPLRLGEAATLSAIASQTLLPKPGFTALLSLVEECDLYGLNVAHAGSVVGLMLDRKRHDIARLKGKLAEKKLTRHWPKQHLLKMVTGGVKLQ val_MD_idx005999 val +nadh CC(C)[C@@H](N)C(=O)O MRVVVIGAGVIGLSTALCIHERYHSVLQPLDVKVYADRFTPFTTTDVAAGLWQPYTSEPSNPQEANWNQQTFNYLLSHIGSPNAANMGLTPVSGYNLFREAVPDPYWKDMVLGFRKLTPRELDMFPDYRYGWFNTSLILEGRKYLQWLTERLTERGVKFFLRKVESFEEVARGGADVIINCTGVWAGVLQPDPLLQPGRGQIIKVDAPWLKNFIITHDLDRGIGNSPYIIPGLQAVTLGGTFQVGNWNEINNIQDHNTIWEGCCRLEPTLKDAKIVGEYTGFRPVRPQVRLEREQLRFGSSNTEVIHNYGHGGYGLTIHWGCALEVAKLFGKVLEERNLLTMPPSHL val_MD_idx004553 val +d-glucosamine 1-phosphate O=C1Nc2ccccc2C1=O MSSGIHVALVTGGNKGIGLAIVRDLCRLFSGDVVLTARDVTRGQAAVQQLQAEGLSPRFHQLDIDDLQSIRALRDFLRKEYGGLDVLVNNAGIAFKVADPTPFHIQAEVTMKTNFFGTRDVCTELLPLIKPQGRVVNVSSIMSVRALKSCSPELQQKFRSETITEEELVGLMNKFVEDTKKGVHQKEGWPSSAYGVTKIGVTVLSRIHARKLSEQRKGDKILLNACCPGWVRTDMAGPKATKSPEEGAETPVYLALLPPDAEGPHGQFVSEKRVEQW val_WT_idx004982 val +imipenem CCN1CCN(C(O)=N[C@@H](C(O)=N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O MRYFRLCIISLLATLPLAVHASPQPLEQIKLSESQLSGSVGMIEMDLASGRTLTAWRADERFPMMSTFKVVLCGAVLARVDAGDEQLERKIHYRQQDLVDYSPVSEKHLADGMTVGELCAAAITMSDNSAANLLLATVGGPAGLTAFLRQIGDNVTRLDRWATELNEALPGDARDTTTPASMAATLRKLLTSQRLSARSQRQLLQWMVDDRVAGPLIRSVLPAGWFIADKTGAGERGARGIVALLGPNNKAERIVVIYLRDTPASMAERNQQIAGIGAALIEHWQR val_MD_idx007432 val +turanose CC(O)=N[C@H]1[C@H](Oc2ccc3c(C)cc(=O)oc3c2)O[C@H](CO)[C@@H](O)[C@@H]1O MKRKMLKRLLTSAFACMFIANGLITTTVRAVGPKTGEENQVLVPNLNPTPENLEVVGDGFKITSSINLVGEEEADENAVNALREFLTANNIEINSENDPNSTTLIIGEVDDDIPELDEALNGTTAENLKEEGYALVSNDGKIAIEGKDGDGTFYGVQTFKQLVKESNIPEVNITDYPTVSARGIVEGFYGTPWTHQDRLDQIKFYGENKLNTYIYAPKDDPYHREKWREPYPESEMQRMQELINASAENKVDFVFGISPGIDIRFDGDAGEEDFNHLITKAESLYDMGVRSFAIYWDDIQDKSAAKHAQVLNRFNEEFVKAKGDVKPLITVPTEYDTGAMVSNGQPRAYTRIFAETVDPSIEVMWTGPGVVTNEIPLSDAQLISGIYNRNMAVWWAYPVTDYFKGKLALGPMHGLDKGLNQYVDFFTVNPMEHAELSKISIHTAADYSWNMDNYDYDKAWNRAIDMLYGDLAEDMKVFANHSTRMDNKTWAKSGREDAPELRAKMDELWNKLSSKEDASALIEELYGEFARMEEACNNLKANLPEVALEECSRQLDELITLAQGDKASLDMIVAQLNEDTEAYESAKEIAQNKLNTALSSFAVISEKVAQSFIQEALSFDLTLINPRTVKITASSEETSGENAPASFASDGDMNTFWHSKWSSPAHEGPHHLTLELDNVYEINKVKYAPRQDSKNGRITGYKVSVSLDGENFTEVKTGTLEDNAAIKFIEFDSVDAKYVRLDVTDSVSDQANGRGKFATAAEVNVHGKLKENAEVTGSVSLEALEEVQVGENLEVGVGIDELVNAEAFAYDFTLNYDENAFEYVEAISDDGVFVNAKKIEDGKVRVLVSSLTGEPLPAKEVLAKVVLRAEAKAEGSNLSVTNSSVGDGEGLVHEIAGTEKTVNIIEGTSPEIVVNPVRDFKASEINKKNVTVTWTEPETTEGLEGYILYKDGKKVAEIGKDETSYTFKKLNRHTIYNFKIAAKYSNGEVSSKESLTLRTAR val_MD_idx006901 val +nadp+ CCN1CCN(C(O)=N[C@@H](C(O)=N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O MKFRHALSSAFVLLGCIAASAHAKTICTAIADAGTGKLLVQDGDCGRRASPASTFKIAISLMGYDAGFLRNEHDPVLPYRDSYIAWGGEAWKQPTDPTRWLKYSVVWYSQQVAHHLGAQRFAQYAKAFGYGNADVSGDPGQNNGLDRAWIGSSLQISPLEQLEFLGKMLNRKLPVSPTAVDMTERIVESTTLADGTVVHGKTGVSYPLLADGTRDWARGSGWFVGWIVRGKQTLVFARLTQDERKQPVSAGIRTREAFLRDLPRLLAAR val_MD_idx001895 val +1-octanol [Mg+2] MSTTATRGLSTKIKVKNPIVELDGDEMTRIIWKSIKDKLILPYLDIDLKYYDLGIEYRDQTNDQVTIDAAEAIKKYQVGVKCATITPDEARVKEFGLKKMWLSPNGTIRNILGGTVFREPIVIPAVPRLVPGWKEPIIIGAHAHGDQYKAQDAVIPGAGELTLNFKPANGGDEQVIKVYTYDAPGVAMAMYNTDESITGFAYSSFNLALQKKLPLYMSTKNTILKKYDGRFKDIFQEIYDKEYKDKFDAAGIWYEHRLIDDMVAQMIKSKGGFIMALKNYDGDVQSDIVAQGFGSLGLMTSVLVTPDGKTFESEAAHGTVTRHYRQHQQGKETSTNSIASIFAWTRGLIQRGILDETPEVTKFAEALEKATVDTVDKDGIMTKDLALAGGKTDRSSYVLTEEFIDAVANRLKKDLA val_MD_idx000279 val +l-ornithine C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MTSEVIEDEKQFYSKAKTYWKQIPPTVDGMLGGYGHISSIDINSSRKFLQRFLREGPNKTGTSCALDCGAGIGRITKRLLLPLFREVDMVDITEDFLVQAKTYLGEEGKRVRNYFCCGLQDFTPEPDSYDVIWIQWVIGHLTDQHLAEFLRRCKGSLRPNGIIVIKDNMAQEGVILDDVDSSVCRDLDVVRRIICSAGLSLLAEERQENLPDEIYHVYSFALR val_WT_idx008072 val +d-alanine [Mn+2] MYEPKPEHRFTFGLWTVGNVGRDPFGDAVRERLDPVYVVHKLAELGAYGVNLHDEDLIPRGTPPQERDQIVRRFKKALDETGLKVPMVTANLFSDPAFKDGAFTSPDPWVRAYALRKSLETMDLGAELGAEIYVVWPGREGAEVEATGKARKVWDWVREALNFMAAYAEDQGYGYRFALEPKPNEPRGDIYFATVGSMLAFIHTLDRPERFGLNPEFAHETMAGLNFVHAVAQALDAGKLFHIDLNDQRMSRFDQDLRFGSENLKAAFFLVDLLESSGYQGPRHFDAHALRTEDEEGVWAFARGCMRTYLILKERAEAFREDPEVKELLAAYYQEDPAALALLGPYSREKAEALKRAELPLEAKRRRGYALERLDQLAVEYLLGVRG val_WT_idx004403 val +l-ornithine CC(C)=CCC/C(C)=C(\C)COP(=O)(O)OP(=O)(O)O MTTETTTATATAKIPAPATPYQEDIARYWNNEARPVNLRLGDVDGLYHHHYGIGPVDRAALGDPEHSEYEKKVIAELHRLESAQAEFLMDHLGQAGPDDTLVDAGCGRGGSMVMAHRRFGSRVEGVTLSAAQADFGNRRARELRIDDHVRSRVCNMLDTPFDKGAVTASWNNESTMYVDLHDLFSEHSRFLKVGGRYVTITGCWNPRYGQPSKWVSQINAHFECNIHSRREYLRAMADNRLVPHTIVDLTPDTLPYWELRATSSLVTGIEKAFIESYRDGSFQYVLIAADRV val_WT_idx008073 val +nadph O=C1C=Cc2ccccc2C1=O MATGQKLMRAVRVFEFGGPEVLKLRSDIAVPIPKDHQVLIKVHACGVNPVETYIRSGTASRKPLLPYTPGSDVAGVIEAVGDNASAFKKGDRVFTSSTISGGYAEYALAADHTVYKLPEKLDFKQGAAIGIPYFTAYRALIHSACVKAGESVLVHGASGGVGLAACQIARAYGLKILGTAGTEEGQKIVLQNGAHEVFNHREVNYIDKIKKYVGEKGIDIIIEMLANVNLSKDLSLLSHGGRVIVVGSRGTIEINPRDTMAKESSIIGVTLFSSTKEEFQQYAAALQAGMEIGWLKPVIGSQYPLEKVAEAHENIIHGSGATGKMILLL val_MD_idx000901 val +d-fructose N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MSDTKRIVTEFVYCLLLRGGKMSPPVLYYLPPSPPCRSILLLAKMLDIDFELKIVNILEGEQLKPDFVAMNPQHCVPTMNDEGLVLWESRAILSYLVAAYGKSDQLYPTDIRVRALVDQRLQFDLGTLYMRLTDYYFPTMFIGAPLDEGKRAKLAEAVGWLNTILEGRQFSAADHFTIADLTLLVTVSQLEAFEFELRPYKHIRQWLDRCKDHMAPFDYEELNANKANMLADMFKAKMNQSAG val_WT_idx002385 val +tert-butyl hydroperoxide O=C(O)[C@H]1O[C@H](O[C@@H]2[C@H](O)[C@@H](O)[C@@H](O)O[C@@H]2C(=O)O)[C@H](O)[C@@H](O)[C@H]1O MKIETRLPRRRFLELAAAGTGGLLLWPGRLLDGPEGWALVPEILAHIRPPVFPERDFVLTRYGAVGDGRTDCTDAFRQAIEACHRAGGGRVVVPRGTFLTGPIHLASNVNLHLDDGATVRFKQDPAAYLPVVFTRWEGVEGMNYSPFIYAFGQENVAITGSGVLDGQADENHWWPWKGRKEYGWREGMPTQDEARRRLFEMAEAGVPPEQRILGEGSYLRPNFIQFYRCRNVLIEGVTIVNSPMWEIHPVLCENVTVRGVTVRSHGPNNDGCNPESCRYVLIEDCLFDTGDDCIAIKSGRNADGRRVNVPSAYIVIRNCKMRDGHGGVVIGSEISGGAHHIYAERCEMSSPNLDRALRIKTNSVRGGLIEHIYMREVEVGQVADAVIRVNFYYEEGDAGPFDPIVRHIEVRNLTSRQSPYALYLRGYARSPIRDVRLIDCTFDGVEKNLTEHVDGLYLQNVRINGKRIDS val_WT_idx011364 val +n(omega)-(l-arginino)succinate C[C@@H]1OC(O)[C@@H](O)[C@H](O)[C@@H]1O MSRIFPMRIGEKRFIEDYPKVGIRPTIDGRYGGVRESLEEQTMNLAKAVAEFIENNVYLPNGERVKCVIPQRCIGGVAEARMADELFRKEGVGVSITVTPCWCYGAETMDMSLDIPKAVWGFNGTERPGAVYLAAVSAAHNQKGLPIFKIYGKDVQDKDDYNIPLDVKEKILKFVKSALAVAVMKNKSYLSIGSVSMGIAGSIVDPDFFEDYLGMRVEYVDMTEIIRRIERKIYDEEEFKRAMEWVRKYCKEGEDPNPPDKRVDEKKKQEVWEFVVKMTLIIRDLMVGNKKLEELGYPEESLGHNAIVAGFQGQRQWTDHFPNGDFTEAILNTSFDWNGLRQPYILATENDSLNGVVMLFGHLLTNTAQIFADVRTYWSPEAIYRVTGWKPEGLAQNGVIHLINSGPAALDGTGQQEIEGKPAIKPFWEISDEEVIKCLDATKFCYANLGYFRGGGFSTKFVTRGEMPVTISRLNIVKGLGPVLQIAEGYTVELPPHVHEVLDKRTDPTWPTTWFVPKLTGKGAFKSVYSVMENWGAAHCAITYGHVGDLFITLASILRIPVNMHNVEEERIFRPSAWSMFGTEELESADFRACMNFGPLYKKVAK val_MD_idx008789 val +nadph O=C[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MKTSKTKTPKSVLIAGPCVIESLENLRSIATKLQPLANNERLDFYFKASFDKANRTSLESYRGPGLEKGLEMLQTIKEEFGYKILTDVHESYQASVAAKVADILQIPAFLCRQTDLIVEVSQTNAIVNIKKGQFMNPKDMQYSVLKALKTRDKSIQSPTYETALKNGVWLCERGSSFGYGNLVVDMRSLKIMREFAPVIFDATHSVQMPGGANGKSSGDSSFAPILARAAAAVGIDGLFAETHVDPKNALSDGANMLKPDELEQLVTDMLKIQNLF val_WT_idx002458 val +glycol O=C1CCCCC1 MGSIPEVLNVDALVVGAGVAGIYSTYRLSRAGLNVQCIDTAGDVGGTWYWNTYPGAMSDTETYLYRYSWDKEDLRSYPWSNHYVYQPEILQYLRHVVERHDLRKYIRFDTEMQKAVWDDQRSIWVISCSGDLVIHTRYLVNCLGLLSKPNYPDIKGISSFAGDLIHTAKWDHSVELQGKTVGIIGNGSTGVQVMTAIAPKVSRLVSFQRHPQYSVPSGQGPIATGYRDKINQNYDQIWKDVWASSTAFGVPETTRKTMEATPEERQQAFQEVWDQGNGFRFMFSAFGDLTTSLEANEEACKFLRGKIDEIVKDPRKAKALKPCDLYARRPLCDTGYYQIFNRDNVDIVDLRETAIERIAPEGIVTADGTLHRLDVLIFATGFDAIEGSYLRIQITGRDGKSIQKHWETGPTAYGAVACSGFPNMFLVSGPQGAFANFPVVIESEVDFITECILHSEKKESHRVEVSAKAEQQWSELCDQLVEGSLFKTTASWIFGSNVEGRKSSTKFYFGGLNRYREWTRKEAAAGFPGFS val_WT_idx006768 val +nad+ CC(=O)C(C)=O MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT val_WT_idx000167 val +hexanoyl-coa OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O MDITRFKEDLKAHLEEKIIPFWQSLKDDEFGGYYGYMDFNLNIDRKAQKGCILNSRILWFFSACYNVLKSEKCKEMAFHAFEFLKNKFWDKEYEGLFWSVSHKGVPVDVTKHVYVQAFGIYGLSEYYEASGDEEALHMAKRLFEILETKCKRENGYTEQFERNWQEKENRFLSENGVIASKTMNTHLHVLESYTNLYRLLKLDDVYEALEWIVRLFVDKIYKKGTGHFKVFCDDNWNELIKAVSYGHDIEASWLLDQAAKYLKDEKLKEEVEKLALEVAQITLKEAFDGQSLINEMIEDRIDRSKIWWVEAETVVGFFNAYQKTKEEKYLDAAIKTWEFIKEHLVDRRKNSEWLWKVNEDLEAVNMPIVEQWKCPYHNGRMCLEIIKRVD val_WT_idx013467 val +cephalothin NCCC[C@H](N)C(=O)O MKSMNIAASSELVSRLSSHRRVVALGDTDFTDVAAVVITAADSRSGILALLKRTGFHLPVFLYSEHAVELPAGVTAVINGNEQQWLELESAACQYEENLLPPFYDTLTQYVEMGNSTFACPGHQHGAFFKKHPAGRHFYDFFGENVFRADMCNADVKLGDLLVHVGSAKDAQKFAAKVFHADKTYFVLNGTSAANKVVTNALLTRGDLVLFDRNNHKSNHHGALIQAGATPVYLEASRNPFGFIGGIDAHCFNEEYLRQQIRDVAPEKADLPRPYRLAIIQLGTYDGTVYNARQVIDTVGHLCDYILFDSAWVGYEQFIPMMADSSPLLLELNENDPGIFVTQSVHKQQAGFSQTSQIHKKDNHIRGQARFCPHKRLNNAFMLHASTSPFYPLFAALDVNAKIHEGESGRRLWAECVEIGIEARKAILARCKLFRPFIPPVVDGKLWQDYPTSVLASDRRFFSFEPGAKWHGFEGYAADQYFVDPCKLLLTTPGIDAETGEYSDFGVPATILAHYLRENGIVPEKCDLNSILFLLTPAESHEKLAQLVAMLAQFEQHIEDDSPLVEVLPSVYNKYPVRYRDYTLRQLCQEMHDLYVSFDVKDLQKAMFRQQSFPSVVMNPQDAHSAYIRGDVELVRIRDAEGRIAAEGALPYPPGVLCVVPGEVWGGAVQRYFLALEEGVNLLPGFSPELQGVYSETDADGVKRLYGYVLK val_MD_idx007799 val +l-alanine O=C(O)C1(O)C[C@@H](O)C(O)[C@H](O)C1 MIRGSTELVAIVGSPIAQVKSPQNFNTWFNHNNCNLAMLPIDLHEAALDSFADTLRGWQNLRGCVVTVPYKQALANRVDGLSERAAALGSINVIRRERDGRLLGDNVDGAGFLGAAHKHGFEPAGKRALVIGCGGVGSAIAYALAEAGIASITLCDPSTARMGAVCELLGNGFPGLTVSTQFSGLEDFDLVANASPVGMGTRAELPLSAALLATLQPDTLVADVVTSPEITPLLNRARQVGCRIQTGPEMAFAQLGHLGAFMGVTPLEI val_WT_idx005481 val +nadh O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O MTNPSNSNLQALREELCTPGLDQGHLFEGWPETVDECNERQIALLTDLYMFSNMYPGGVAQYIRNGHELLARESEEVDFAALEMPPLIFEAPSLHRRTAERTALENAGTAMLCKTVFVLVAGGLGERLGYSSIKVSLPVETATNTTYLAYYLRWAQRVGGKEVPFVIMTSDDTHDRTLQLLRELQLEVPNLHVLKQGQVFCFADSAAHLALDETGKLLRKPHGHGDVHSLIYNATVKRDVVPDSGDGTATAQPLVNDWLAAGYESIVFIQDTNAGATITIPISLALSAEHSLDMNFTCIPRVPKEPIGLLCRTKKNSGDPWLVANVEYNVFAEVSRALNKDGGDEVSDPTGFSPFPGSVNTLVFKLSSYVDRLRESHGIVPEFINPKYSDETRRSFKKPARIESLMQDIALLFSEDDYRVGGTVFERFSYQPVKNSLEEAAGLVAQGNGAYCAATGEAAFYELQRRRLKAIGLPLFYSSQPEVTVAKDAFGVRLFPIIVLDTVCASSGSLDDLARVFPTPEKVHIDQHSTLIVEGRVIIESLELYGALTIRGPTDSMALPHVVRNAVVRNAGWSVHAILSLCAGRDSRLSEVDRIRGFVLKKTAMAVMDCNTKGESEAGAPSGAADPAKL val_WT_idx010122 val +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) CCCCCCCCCCCCCCCC(=O)Oc1ccc2c(C)cc(=O)oc2c1 MSNDHLETTGSSDPNTNLLKYLPIVLNPDRTITRPIQIPSTAASPDPTSSSPVLTKDLALNPLHNTFVRLFLPRHALYNSAKLPLVVYFHGGGFILFSAASTIFHDFCCEMAVHAGVVIASVDYRLAPEHRLPAAYDDAMEALQWIKDSRDEWLTNFADFSNCFIMGESAGGNIAYHAGLRAAAVADELLPLKIKGLVLDEPGFGGSKRTGSELRLANDSRLPTFVLDLIWELSLPMGADRDHEYCNPTAESEPLYSFDKIRSLGWRVMVVGCHGDPMIDRQMELAERLEKKGVDVVAQFDVGGYHAVKLEDPEKAKQFFVILKKFVVDSCTTKL val_WT_idx002936 val +3-(4-hydroxyphenyl)pyruvate O=O MRVVVIGAGVIGLSTALCIHERYHSVLQPLDVKVYADRFTPFTTTDVAAGLWQPYTSEPSNPQEANWNQQTFNYLLSHIGSPNAANMGLTPVSGYNLFREAVPDPYWKDMVLGFRKLTPRELDMFPDYRYGWFNTSLILEGRKYLQWLTERLTERGVKFFLRKVESFEEVARGGADVIINCTGVWAGVLQPDPLLQPGRGQIIKVDAPWLKNFIITHDLERGIYNSPYIIPGLQAVTLGGTFQVGNWNEINNIQDHNTIWEGCCRLEPTLKDAKIVGEYTGFRPVRPQVRLEREQLRFGSSNTEVIHNYGHGGYGLTIHWGCALEVAKLFGKVLEERNLLTMPPSHL val_WT_idx001832 val +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) CC(C)(CO)[C@@H](O)C(O)=NCCC(=O)[O-] MPARQSFTDLKNLVLCDIGNTRIHFAQNYQLFSSAKEDLKRLGIQKEIFYISVNEENEKALLNCYPNAKNIAGFFHLETDYVGLGIDRQMACLAVNNGVVVDAGSAITIDLIKEGKHLGGCILPGLAQYIHAYKKSAKILEQPFKALDSLEVLPKSTRDAVNYGMVLSVIACIQHLAKNQKIYLCGGDAKYLSAFLPHSVCKERLVFDGMEIALKKAGILECK val_WT_idx002651 val +nadh CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)CCC[C@@H](N)C(=O)O)[C@H]2SC1 MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYEQSWGAAEDVAQLVDEAFQRYHGAARESKL val_MD_idx004596 val +udp-alpha-d-galactopyranose O=C(O)/C=C/c1ccc(O)cc1 MLSVAEAQNSELSSHALPQTQASKETADHIFVSKLPSISIANHLPLHTYCFQNLSQFADRQCLISGNNGKSYSFADTHLICRKVAAGLTKLGISKGDVIMVLLQNCAEFVFSFIGASMIGAVTTTANPFCTSKEIFKQFNASRSRLIVTQSQYVDKLRDTGDDSVVFGEDFAVVTIDAPPEGCLDFSVLCEADEADAPDVEIDPNDAVALPFSSGTTGLPKGVILTHKSLITSIAQQVDGENPNLYLKPDDVVLCVLPLFHIYSLNSVLLCSLRAGAGVLLMQKFEIGSLLELIQKHRVSVAAVVPPLVLALAKNPLVDSFDLSSIRLVLSGAAPLGKELEAALLSRLPQAVFGQGYGMTEAGPVLSMSPLFAKQPLPTKSGSCGNVVRNAELKVIDPETGCSLPRTQPGEICIRGPQIMKGYLNDAEATARTIDVDGWLHTGDIGFVDEDDDIFIVDRVKELIKFKGFQVPPAELEALLISHSQISDAAVVPQKDEAAGEVPVAFVVPAAGCELTEEAVKEFISKQVVFYKRLHKVFFVHAIPKSPSGKILRKDLRAKLAAPSSTS val_WT_idx013821 val +3-bromopyruvate CC[N+](C)(CC)CCCn1c2cc(=N)ccc-2c2ccc([NH3+])cc2c1-c1ccccc1 MRPPQCLLHTPSLASPLLLLLLWLLGGGVGAEGREDAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPGGTGGNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDALSDTPEALINAGDFHGLQVLVGVVKDEGSYFLVYGAPGFSKDNESLISRAEFLAGVRVGVPQVSDLAAEAVVLHYTDWLHPEDPARLREALSDVVGDHNVVCPVAQLAGRLAAQGARVYAYVFEHRASTLSWPLWMGVPHGYEIEFIFGIPLDPSRNYTAEEKIFAQRLMRYWANFARTGDPNEPRDPKAPQWPPYTAGAQQYVSLDLRPLEVRRGLRAQACAFWNRFLPKLLSATDTLDEAERQWKAEFHRWSSYMVHWKNQFDHYSKQDRCSDL val_MD_idx001696 val +l-malate O=C([O-])C1=NCCC1 MLVISANEQRNLVNMNEVIEYAALALKEFSAERTITPIRGSLPFANEQNTALIMPSVAEGLEALGVKIVTVVPQNKQIGKKTINGIVMLSDFQAGEPLALLEGSYLTMIRTGALSGVATKYLARHNAKTLCIIGTGEQAKGIAEAIFAVRDIEKVILYNRTEEKAYAFAQYIQEKFGKPAYVYKDPNEAVREADIIVTTTNATTPVFSEILQKGVHVNAVGSFRPSMQELPSHAIAKANKVVVESKEAALDETGDLQVPIKEGLFKANAIHAELGQIISGEKAGRENDEEITIFKSVGLAVVDIIVAKYLYERALEQGVGNKIEF val_WT_idx001907 val +benzaldehyde CC(O)=N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O MTESNEDLFGIASHFALEGAVTGIEPYGDGHINTTYLVTTDGPRYILQQMNTSIFPDTVNLMRNVELVTSTLKAQGKETLDIVPTTSGATWAEIDGGAWRVYKFIEHTVSYNLVPNPDVFREAGSAFGDFQNFLSEFDASQLTETIAHFHDTPHRFEDFKAALAADKLGRAAACQPEIDFYLSHADQYAVVMDGLRDGSIPLRVTHNDTKLNNILMDATTGKARAIIDLDTIMPGSMLFDFGDSIRFGASTALEDEKDLSKVHFSTELFRAYTEGFVGELRGSITAREAELLPFSGNLLTMECGMRFLADYLEGDIYFATKYPEHNLVRTRTQIKLVQEMEQKASETRAIVADIMEAAR val_WT_idx009571 val +decanoyl-coa OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O MANLVDGGFDHGLREMWQAQFRDEVLGNILPFWANHTLDHEHGGFYGGLTNDLTIHNEFPRSAVLCGRILWTFACAYRMLGDPRDLAVAEYAYAYLKQAFWDQTYGGLYWSIDANGQPLADHKQTYAQSFAIYGLAEYVRATGDQSALELAQTLFHLIENHAFDAVYGGYIEGCDRVWQPLGDSRLSKLEPEARKTMNTMLHMMEAYANLLRVWDVADVRQQLASLIEACCEHIIDPVQGRFHLFFDDQWNHHEHGISYGHDIEGSWLLMEAAHVLGDEHLIAKAETLAIGMADAVYRNGRHADGSIIHERAPDGSINLERHWWPQAEAVVGFYNAYQATGKPEFAQAAYDSWNFIQRYFIDHDHGDWFKILDAQNQPLGAIPKVGPWECPYHHARVCFEMIERLAEHNVSVQMRG val_WT_idx013471 val +paraoxon O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1 MNKIYCLAVLSLTLLSPLALANTATEFDGPYVITPISGQSTAYWICDNRLKTTSIEKLQVNRPEHCGDLPETKLSSEIKQIMPDTYLGIKKVVALSDVHGQYDVLLTLLKKQKIVDSDGNWAFGEGHMVMTGDIFDRGHQVNEVLWFMYQLDQQARDAGGMVHLLMGNHEQMVLGGDLRYVHQRYDIATTLINRPYNKLYGADTEIGQWLRSKNTIIKINDVLYMHGGISSEWISRELTLDKANALYRANVDASKKSLKADDLLNFLFFGNGPTWYRGYFSETFTEAELDTILQHFNVNHIVVGHTSQERVLGLFHNKVIAVDSSIKVGKSGELLLLENNRLIRGLYDGTRETLQENSLNQ val_MD_idx006832 val +h2o2 Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O MMQVYHLSHIDLDGYACQLVSKQFFKNIQCYNANYGREVSARIYEILNAIAQSKESEFLILVSDLNLNLNEAEYLQDKIQEHRLQNKNIQIQLLDHHISGKEVAESFHWYFLDINRCATKIVYEFLKKHYAILEPKNTTWLEPLVEMVNSVDIWDTQGYGFELGKVCMRMINQSSELNRFMFDDENRNYKLKLLEEVKNYLFLENAPVAYDNDLFKLKKIALGGDPDAETMDNISSNAQTHLLSLKKHDCSVYYQDKKGFLSYSMGGISVLANLFLTQNPDFDFYMDVNAKGNVSLRANGNCDVCELSQMCFNGGGHRNASGGKIDGFRESFNYRDIKEQIEEIFNNA val_WT_idx003136 val +nadh CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)CSc3ccncc3)[C@H]2SC1 MKKLIFLIVIALVLSACNSNSSHAKELNDLEKKYNAHIGVYALDTKSGKEVKFNSDKRFAYASTSKAINSAILLEQVPYNKLNKKVHINKDDIVAYSPILEKYVGKDITLKALIEASMTYSDNTANNKIIKEIGGIKKVKQRLKELGDKVTNPVRYEIELNYYSPKSKKDTSTPAAFGKTLNKLIANGKLSKENKKFLLDLMLNNKSGDTLIKDGVPKDYKVADKSGQAITYASRNDVAFVYPKGQSEPIVLVIFTNKDNKSDKPNDKLISETAKSVMKEF val_WT_idx003512 val +2,6-dimethoxyphenol O=P([O-])([O-])OP(=O)([O-])[O-] MAASVSRAICVQKPGSKCTRDREATSFARRSVAAPRPPHAKAAGVIRSDSGAGRGQHCSPLRAVVDAAPIQTTKKRVFHFGKGKSEGNKTMKELLGGKGANLAEMASIGLSVPPGFTVSTEACQQYQDAGCALPAGLWAEIVDGLQWVEEYMGATLGDPQRPLLLSVRSGAAVSMPGMMDTVLNLGLNDEVAAGLAAKSGERFAYDSFRRFLDMFGNVVMDIPRSLFEEKLEHMKESKGLKNDTDLTASDLKELVGQYKEVYLSAKGEPFPSDPKKQLELAVLAVFNSWESPRAKKYRSINQITGLRGTAVNVQCMVFGNMGNTSGTGVLFTRNPNTGEKKLYGEFLVNAQGEDVVAGIRTPEDLDAMKNLMPQAYDELVENCNILESHYKEMQDIEFTVQENRLWMLQCRTGKRTGKSAVKIAVDMVNEGLVEPRSAIKMVEPGHLDQLLHPQFENPSAYKDQVIATGLPASPGAAVGQVVFTAEDAEAWHSQGKAAILVRAETSPEDVGGMHAAVGILTERGGMTSHAAVVARWWGKCCVSGCSGIRVNDAEKLVTIGSHVLREGEWLSLNGSTGEVILGKQPLSPPALSGDLGTFMAWVDDVRKLKVLANADTPDDALTARNNGAQGIGLCRTEHMFFASDERIKAVRQMIMAPTLELRQQALDRLLTYQRSDFEGIFRAMDGLPVTIRLLDHPSYEFLPEGNIEDIVSELCAETGANQEDALARIEKLSEVNPMLGFRGCRLGISYPELTEMQARAIFEAAIAMTNQGVQVFPEIMVPLVGTPQELGHQVTLIRQVAEKVFANVGKTIGYKVGTMIEIPRAALVADEIAEQAEFFSFGTNDLTQMTFGYSRDDVGKFIPVHLAQGILQHDPFEVLDQRGVGELVKFATERGRKARPNLKVGICGEHGGEPSSVAFFAKAGLDFVSCSPFRVPIARLAAAQVLV val_WT_idx002891 val +atp CC(O)=N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O MATESPATRRVQVAEHPRLLKLKEMFNSKFGSIPKFYVRAPGRVNIIGEHIDYCGYSVLPMAVEQDVLIAVEPVKTYALQLANTNPLYPDFSTSANNIQIDKTKPLWHNYFLCGLKGIQEHFGLSNLTGMNCLVDGNIPPSSGLSSSSALVCCAGLVTLTVLGRNLSKVELAEICAKSERYIGTEGGGMDQSISFLAEEGTAKLIEFSPLRATDVKLPSGAVFVIANSCVEMNKAATSHFNIRVMECRLAAKLLAKYKSLQWDKVLRLEEVQAKLGISLEEMLLVTEDALHPEPYNPEEICRCLGISLEELRTQILSPNTQDVLIFKLYQRAKHVYSEAARVLQFKKICEEAPENMVQLLGELMNQSHMSCRDMYECSCPELDQLVDICRKFGAQGSRLTGAGWGGCTVSMVPADKLPSFLANVHKAYYQRSDGSLAPEKQSLRATKPGGGALVLLEA val_MD_idx005976 val +nad+ CC(=O)C(C)=O MASKTYTLNTGAKIPAVGFGTFANEGAKGETYAAVTKALDVGYRHLDCAWFYHNEDEVGDAVRDFLARRPDVKREDLFICTKVWNHLHEPEDVKWSAKNSCENLKVDYIDLFLVHWPIAAEKNSDRSVKLGPDGKYVINQALTENPEPTWRAMEELVESGLVKAIGVSNWTIPGLKKLLQIAKIKPAVNQIEIHPFLPNEELVAFCFENGILPEAYSPLGSQNQVPSTGERVRDNPTLKAVAERSGYSLAQILLAWGLKRGYVVLPKSSTPSRIESNFNIPELSDEDFEAIQQVAKGRHTRFVNMKDTFGYNVWPEEE val_WT_idx000335 val +l-tagatose OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MSNAEKALGVALIGTGFMGKCHAMAWRNVATAFGGLPPRLEVLADMPADKAHSLASSFGFARGTADWREAVNDPAVDVVSITTPNGLHREMAEAALAAGKHVWLEKPMALSVEDAQAMEAAARASDRRTIIGYNYTRSPAFRAAVDLIAEGAIGRPIHFRGMYDEDYMADPDLPWSWRLTRKDGGLGALGDLGCHLVSVMVSLMGPVARVYAQADTVITDRPHQGGTARVENEDQAQALIRFASGTSGEFSCSRVARGYRCRLAWEVQGTEGTLRFDQERMNELWLYQPGRPEIDGFRRILTGPAQPGFAAFCPGGGHNFGFNEQKVVEAEMLRQAIAGRGKAWPDFTDGLTIERVIHGMATSAQTGQPVNF val_WT_idx000721 val +methyl (2e,6e)-farnesoate CC(O)=N[C@H](Cc1ccccc1)C(=O)O MNTLLRGGRVVDPKTGADRIADLLMSDGRIAAVGVDLIAPPGTAVVDVRGLIVGPGFVDLHSHVHSIAGQRLQAMDGVTTALDLEAGLMPVAEAMARAAADGRPLNYGFSASWAQARAFAHLDRVPVADFTASMDLLGNGEWQRSSSAPERTRWLGLLEGELAAGALGIGVLMGYAPRSDPDEYLALSRLAAAAHAPTFTHVRELIEADPATPIDGSEELVRAAAETGAAMHHCHVNSTSLRHIDRVLTLLDRSRAAGSRVTVEAYPYGAGSTAIGAFFLAPEKLRGLGITPSSLVLVDTGERIADEARLREVRAADPGATCIVTFLDEADPLDRAHLHRALAYPDSIVASDAMPVSWTSTTGTPTAYEQREWPLPPGGHTHPRTAGTFAKSLRLMVRESETWTWVEAFRRCSYLPARVLDEVSSAMRGKGHLAVGADADVVVIDPVTITDRATYADPTRPSQGVRQLYVHGIPVVHAGEIVTDAFPGRAIRGDA val_WT_idx011752 val +glycerate 3-phosphate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MAALRQPQVAELLAEARRAFREEFGAEPELAVSAPGRVNLIGEHTDYNQGLVLPMALELVTVLVGSPRKDGLVSLLTTSEGADEPQRLQFPLPTAQRSLEPGTPRWANYVKGVIQYYPAAPLPGFSAVVVSSVPLGGGLSSSASLEVATYTFLQQLCPDSGTIAARAQVCQQAEHSFAGVPCGIMDQFISLMGQKGHALLIDCRSLETSLVPLSDPKLAVLITNSNVRHSLASSEYPVRRRQCEEVARALGKESLREVQLEELEAARELVSKEGFRRARHVVGEIRRTAQAAAALRRGDYRAFGRLMVESHRSLRDDYEVSCPELDQLVEAALSVPGVYGSRMTGGGFGGCTVTLLEASAAPHAMQHIQEHYSGTATFWLSQAADGAKVLCL val_MD_idx006125 val +udpglucuronate C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 MNSKCHCVILNDGNFIPVLGFGTALPLECPKSKAKELTKIAIDAGFHHFDSASVYNTEDHVGEAIRSKIADGTVRREDIFYTSKVWCTSLHPELVRASLERSLQKLQFDYVDLYLIHYPMALKPGEENFPVDEHGKLIFDRVDLCATWEAMEKCKDAGLTKSIGVSNFNYRQLEMILNKPGLKYKPVCNQVECHPYLNQMKLLDFCKSKDIVLVAYGVLGTQRYGGWVDQNSPVLLDEPVLGSMAKKYNRTPALIALRYQLQRGIVVLNTSLKEERIKENMQVFEFQLSSEDMKVLDGLNRNMRYIPAAIFKGHPNWPFLDEY val_WT_idx005154 val +5'-adenylyl sulfate CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)C[C@@](C)(O)CC(=O)O MSFVKYLRRDNLLQLAGKPSLSRNYILQTCRTLIIETSPPEFVKLNRLSGSDSGIIEVNLDRPVTKNAINKEMLKSLQNAFESIHQDNSARVVMIRSLVPGVFCAGADLKERRTMSPSEVHTYVNSLRYMFSFIEALSIPTIAAIEGAALGGGLEMALACDLRICGENAVFGLPETGLAIIPGAGGTQRLSRLVGRSVSKELIFTGRKIDAIEAANKGLVNICVTAGEAHEKAIEMAQQINEKGPLAIKMAKKAIDEGIETNMASGLEVEEMCYQKLLNTQDRLEGLAAFAEKRKPLYTGN val_WT_idx012985 val +s-adenosyl-l-methionine CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O MDSSSIVSSIESLVNEIKKDMFSNQEFNTFVTPISAYDTAWLAMISYNNQEKATNDHSFSGPMFESCLNWILNNQNEQGFWGESNGENLPTIYALPTTLACMIALKKWDVGETNIKKGLKFIHANTEILLKENSQQFPRWFTIVFPAMVQLAKSVGLEIIFVNGSERLLSDVVMKRRVILESEKLMDVTAGHDQPLLAYLESLPNYFVDQKDQILKHLSEDGSLFQSPSATAQAFMSTGNQKCLEYLMSIVHKCPNGVPSRFPVDEELINLCMIDHIQRMGLANHFNKEIEQILGQVYKNQMNNQNEYLSEISTLPERLYKDSLAFRLLRLQGYKINQGSFCWFVHQPQIRAYIEKNQERFTYVMYNVYRATDLMFNGESEMEKVRSFARNFLESSMELVSNEDNLLLLPSLQKVIEHELNVPWVARLEHLDHRLWIELSQSLPLSIGKSADYWLSCLHNDKLVKLAVQNYEYRQSVYRTELEELKRWSKEKDLVDIGFGREKTTYSYFASAASSSSFLPFDSFLRLVVAKCSIVITVADDFYDEEASLNDLKILTDAVQRWDGSNLDGPSKIIFDALDDLVCDVAKLYHLRHAIDITSELRRQWQETFLAWMMESTWSNNVAMPSRNEYLEIGMISIGAHILVLHAASLENPSLPREKLKPIDGQYENITKLLMVTTRLLNDIQSYQKECEVGKMNYTLLHMNENPGAQLDDSIEYVKEILANKKKEFLENVLMDGFNDMPKTCKLLHLSCLNVFHMFFNSCNLFDTKAAILEDIMRAIYIPLQEQTSIPSLKTSPILTPQEKKKKKEKKIENIPTKVSACLNGKNFKHQVGIGISFVGSKAPKNHPFGWNTKGFASHKLSSCFM val_WT_idx013118 val +naphthalene O=C[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO MGCAPAAHYLPGGGWRRLLVVVVALVVLDRAGARVRAADDDTGGLSRAAFPKGFVFGTATSAFQVEGMAASGGRGPSIWDPFVHTPGNIAGNGNADVTTDEYHRYKEDVDLLKSLNFDAYRFSISWSRIFPDGEGKVNTEGVAYYNNLIDYVIKQGLIPYVNLNHYDLPLALQKKYEGWLSPKIVGVFSDYAEFCFKTYGDRVKNWFTFNEPRIVAALGHDTGTDPPNRCTKCAAGGNSATEPYIVAHNIILSHATAVDRYRNKFQASQKGKIGIVLDFNWYEPLTNSTEDQAAAQRARDFHVGWFLDPLINGQYPKNMRDIVKERLPTFTPEQAKLVKGSADYFGINQYTANYMADQPAPQQAATSYSSDWHVSFIFQRNGVPIGQQANSNWLYIVPTGMYGAVNYIKEKYNNPTIIISENGMDQSGNLTREEFLHDTERIEFYKNYLTELKKAIDDGANVVAYFAWSLLDNFEWLSGYTSKFGIVYVDFTTLKRYPKDSANWFKNMLQASGPGSKSGSGTSDSQVGSATSASHPVGSAISSSHRLLLPLLVSLHFLFPSFFMFLSL val_WT_idx003237 val +l-methionine sulfone N[C@H](CS)C(=O)O MVLTRFPRVALTDGPTPIRSLDRLSTHLGPELNGVRLFVKRDDIGPVGLGGNKLRKLEFLLGQALAERADTVITVGALQSNHARLTAASAARMGLACELFLTRSVPREDADYTANGNRLLQDLFGAHVHLLPGEADSLAQAEARAEELRAEGRRVHVFPSGGSSPLGCLGYAACAAEILEQAANLGLAFARIVVPNGSSGTHAGLAAGLAAAGRDPHLAQSYTVLAPEPEAAAATLARARDTLALIDGSQTLADDAILVDGAHRGPGYGIPTEGMREAVRLMARTEGLLLDPVYSGKAFAGLLHDVRAGRYERGAAVLFVMTGGVPGLFAYRSEF val_WT_idx013298 val +d-alanine CC/C=C\CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MAEYLRLPHSLAMIRLCNPPVNAVSPTVIREVRNGLQKAGSDHTVKAIVICGANGNFCAGADIHGFSAFTPGLALGSLVDEIQRYQKPVLAAIQGVALGGGLELALGCHYRIANAKARVGLPEVTLGILPGARGTQLLPRVVGVPVALDLITSGKYLSADEALRLGILDAVVKSDPVEEAIKFAQKIIDKPIEPRRIFNKPVPSLPNMDSVFAEAIAKVRKQYPGVLAPETCVRSIQASVKHPYEVGIKEEEKLFMYLRASGQAKALQYAFFAEKSANKWSTPSGASWKTASAQPVSSVGVLGLGTMGRGIAISFARVGISVVAVESDPKQLDAAKKIITFTLEKEASRAHQNGQASAKPKLRFSSSTKELSTVDLVVEAVFEDMNLKKKVFAELSALCKPGAFLCTNTSALNVDDIASSTDRPQLVIGTHFFSPAHVMRLLEVIPSRYSSPTTIATVMSLSKKIGKIGVVVGNCYGFVGNRMLAPYYNQGFFLLEEGSKPEDVDGVLEEFGFKMGPFRVSDLAGLDVGWKIRKGQGLTGPSLPPGTPVRKRGNSRYSPLGDMLCEAGRFGQKTGKGWYQYDKPLGRIHKPDPWLSTFLSQYREVHHIEQRTISKEEILERCLYSLINEAFRILEEGMAARPEHIDVIYLHGYGWPRHKGGPMFYAASVGLPTVLEKLQKYYRQNPDIPQLEPSDYLRRLVAQGSPPLKEWQSLAGPHGSKL val_WT_idx004439 val +amp N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MDSISLRVALNDGNFIPVLGFGTTVPEKVAKDEVIKATKIAIDNGFRHFDSAYLYEVEEEVGQAIRSKIEDGTVKREDIFYTSKLWSTFHRPELVRTCLEKTLKSTQLDYVDLYIIHFPMALQPGDIFFPRDEHGKLLFETVDICDTWEAMEKCKDAGLAKSIGVSNFNCRQLERILNKPGLKYKPVCNQVECHLYLNQSKMLDYCKSKDIILVSYCTLGSSRDKTWVDQKSPVLLDDPVLCAIAKKYKQTPALVALRYQLQRGVVPLIRSFNAKRIKELTQVFEFQLASEDMKALDGLNRNFRYNNAKYFDDHPNHPFTDE val_WT_idx000527 val +diphosphate C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O MSSKQQFVALSDGHFIPALGFGTYKPNEVPKSKSVEATKLAIGVGYRHIDTAYVYHVEEEIGQAIQSKIKAGDVKREDMFITTKLWCTCFRPELVRPSLEKSLKNLQLDYVDLYIMHFPVPMKSGNNDFPADGQGKLLLDTVDFCATWEALETCKDAGLVKSIGVSNFNHRQLERILNKPGLKYKPVCNQVECHIYNNQSKLLDYCKSKDIVLVAFGALGTQRYKECVDQNSPVLLNDPVLCDVAKKNKRSPALIALRYLVQRGVVPLAQSFKENEMKENLQVFEFQLSSEDMKTLEGLNKNFRYLPVKCFADHPEYPYSEEY val_WT_idx005870 val +acetyl-coa CC1=CC(=O)C=CC1=O MGELRVRSVLVTGANRGIGLGFVQHLLALSNPPEWVFATCRDPKGQRAQELQKLASKHPNLVIVPLEVTDPASIKAAAASVGERLKGSGLNLLINNAGIARANTIDNETLKDMSEVYTTNTIAPLLLSQAFLPMLKKAAQENPGSGLSCSKAAIINISSTAGSIQDLYLWQYGQALSYRCSKAALNMLTRCQSMGYREHGIFCVALHPGWVKTDMGGTLEDKSRVTVDESVGGMLKVLSNLSEKDSGAFLNWEGKVMAW val_WT_idx004990 val +nadp+ CC1(C)[C@H](C(=O)O[C@H](C#N)c2cccc(Oc3ccccc3)c2)[C@@H]1C=C(Br)Br MTVTDIILIHGALNRGACYDAVVPLLEARGYRVHAPDLTGHTPGDGGHLSVVDMEHYTRPVADILARAEGQSILLGHSLGGASISWLAQHHPDKVAGLIYLTAVLTAPGITPETFVLPGEPNRGTPHALDLIQPVDEGRGLQADFSRLERLREVFMGDYPGEGMPPAEQFIQTQSTVPFGTPNPMEGRALEIPRLYIEALDDVVIPIAVQRQMQKEFPGPVAVVSLPASHAPYYSMPERLAEAIADFADAPAEYRQTATKAGPDRPAGADGGRADRADLP val_WT_idx010644 val +cefepime NCCC[C@H](N)C(=O)O MKSMNIAASSELVSRLSSHRRVVALGDTDFTDVAAVVITAADSRSGILALLKRTGFHLPVFLYSEHAVELPAGVTAVINGNEQQWLELESAACQYEENLLPPFYDTLTQYVEMGNSTFACPGHQHGAFFKKHPAGRHFYDFFGENVFRADMCNADVKLGDLLIHAGSAKDAQKFAAKVFHADKTYFVLNGTSAANKVVTNALLTRGDLVLFDRNNHKSNHHGALIQAGATPVYLEASRNPFGFIGGIDAHCFNEEYLRQQIRDVAPEKADLPRPYRLAIIQLGTYDGTVYNARQVIDTVGHLCDYILFDSAWVGYEQFIPMMADSSPLLLELNENDPGIFVTQSVHKQQAGFSQTSQIHKKDNHIRGQARFCPHKRLNNAFMLHASTSPFYPLFAALDVNAKIHEGESGRRLWAECVEIGIEARKAILARCKLFRPFIPPVVDGKLWQDYPTSVLASDRRFFSFEPGAKWHGFEGYAADQYFVDPCKLLLTTPGIDAETGEYSDFGVPATILAHYLRENGIVPEKCDLNSILFLLTPAESHEKLAQLVAMLAQFEQHIEDDSPLVEVLPSVYNKYPVRYRDYTLRQLCQEMHDLYVSFDVKDLQKAMFRQQSFPSVVMNPQDAHSAYIRGDVELVRIRDAEGRIAAEGALPYPPGVLCVVPGEVWGGAVQRYFLALEEGVNLLPGFSPELQGVYSETDADGVKRLYGYVLK val_MD_idx007793 val +menadione O=C1C=CC(=O)C=C1 MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ val_WT_idx000972 val +udp-n-acetyl-d-glucosamine Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MNPAAEAEFNILLATDSYKVTHYKQYPPNTSKVYSYFECREKKTENSKLRKVKYEETVFYGLQYILNKYLKGKVVTKEKIQEAKDVYKEHFQDDVFNEKGWNYILEKYDGHLPIEIKAVPEGFVIPRGNVLFTVENTDPECYWLTNWIETILVQSWYPITVATNSREQKKILAKYLLETSGNLDGLEYKLHDFGYRGVSSQETAGIGASAHLVNFKGTDTVAGLALIKKYYGTKDPVPGYSVPAAEHSTITAWGKDHEKDAFEHIVTQFSSVPVSVVSDSYDIYNACEKIWGEDLRHLIVSRSTQAPLIIRPDSGNPLDTVLKVLEILGKKFPVTENSKGYKLLPPYLRVIQGDGVDINTLQEIVEGMKQKMWSIENIAFGSGGGLLQKLTRDLLNCSFKCSYVVTNGLGINVFKDPVADPNKRSKKGRLSLHRTPAGNFVTLEEGKGDLEEYGQDLLHTVFKNGKVTKSYSFDEIRKNAQLNIELEAAHH val_WT_idx008942 val +d-glyceraldehyde-3-phosphate Cc1cccc(C#N)c1 MVEYTNTFKVAAVQAQPVWFDAAKTVDKTVSIIAEAARNGCELVAFPEVFIPGYPYHIWVDSPLAGMAKFAVRYHENSLTMDSPHVQRLLDAARDHNIAVVVGISERDGGSLYMTQLVIDADGQLVARRRKLKPTHVERSVYGEGNGSDISVYDMPFARLGALNCWEHFQTLTKYAMYSMHEQVHVASWPGMSLYQPEVPAFGVDAQLTATRMYALEGQTFVVCTTQVVTPEAHEFFCDNDEQRKLIGRGGGFARIIGPDGRDLATPLAEDEEGILYADIDLSAITLAKQAADPVGHYSRPDVLSLNFNQRHTTPVNTAISTIHATHTLVPQSGALDGVRELNGADEQRALPSTHSDETDRATASI val_WT_idx012279 val +cephalothin N=c1nc(O)[nH]c(O)n1 MSKDFDLIIRNAYLSEKDSVYDIGIVGDRIIKIEAKIEGTVKDEIDAKGNLVSPGFVDAHTHMDKSFTSTGERLPKFWSRPYTRDAAIEDGLKYYKNATHEEIKRHVIEHAHMQVLHGTLYTRTHVDVDSVAKTKAVEAVLEAKEELKDLIDIQVVAFARSGFFVDLESESLIRKSLDMGCDLVGGVDPATRENNVEGSLDLCFKLAKEYDVDIDYHIHDIGTVGVYSINRLAQKTIENGYKGRVTTSHAWCFADAPSEWLDEAIPLYKDSGMKFVTCFSSTPPTMPVIKLLEAGINLGCASDNIRDFWVPFGNGDMVQGALIETQRLELKTNRDLGLIWKMITSEGARVLGIEKNYGIEVGKKADLVVLNSLSPQWAIIDQAKRLCVIKNGRIIVKDEVIVA val_MD_idx007517 val +2,6-dimethoxyphenol C/C1=C\CC(C)(C)/C=C/C(O)/C(C)=C/CC1 MRLEGKVALVTGGASGIGESIARLFIEHGAKICIVDVQDELGQQVSQRLGGDPHACYFHCDVTVEDDVRRAVDFTAEKYGTIDIMVNNAGITGDKVIDIRDADFNEFKKVFDINVNGVFLGMKHAARIMIPKMKGSIVSLAAVSSVIAGAGPHGYTGAKHAVVGLTKSVAAELGRHGIRVNCVSPYAVPTRLSMPYLPESEMQEDALRGFLTFVRSNANLKGVDLMPNDVAEAVLYLATEESKYVSGLNLVIDGGFSIANHTLQVFE val_MD_idx002902 val +l-threonine Cc1cn([C@H]2C[C@H](N=[N+]=[N-])[C@@H](CO)O2)c(=O)nc1O MSCINLPTVLPGSPSKTRGQIQVILGPMFSGKSTELMRRVRRFQIAQYKCLVIKYAKDTRYSSSFCTHDRNTMEALPACLLRDVAQEALGVAVIGIDEGQFFPDIVEFCEAMANAGKTVIVAALDGTFQRKPFGAILNLVPLAESVVKLTAVCMECFREAAYTKRLGTEKEVEVIGGADKYHSVCRLCYFKKASGQPAGPDNKENCPVPGKPGEAVAARKLFAPQQILQCSPAN val_WT_idx009649 val +fumarate N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MLVISANEQRKLVNMNEVIAYAALALQEFSAERTITPIRTSLPFANEQNTALIMPSVAEGLEALGLKVVTVVPENKKIGKKTINGIVMLSDFQTGEPLALLEGSYLTMIRTGALSGVATKHLARHNAKTLCIIGTGEQAKGIAEAVFAVRDIEKVMLYNRTEEKAYAFAQYIQEKFGKPAYVYANANEAISEADIIVTTTNASTPVFSEKLQKGVHINAVGSFRPNMQELPSHAIANANKVVVESKEAALEETGDLQVPVREGLFEASDIHAELGQIISGEKAGRESDEEITVFKSVGLAVVDIIVAKYLYEKAVERGVGERIEF val_WT_idx001910 val +utp C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12 MDPKHQRVTLNDGHSIPVLGFGTYAPDEVPKSEAGEAAKIAIDVGFRHIDTAHAYQNEEEVGLAIRSKIADGTVKREDVFCTTKLWCTFFRPELVRKGLEQSLRKLQLDYVDLYLMHYPIAMKPGEEMFPTDEHGKTISDTVDICATWEAMEKCKDAGLAKSIGVSNFNHKQLEKILNKPGLKYKPVCNQVECHPYLNQSKLLDFCKSKDIVLVAYSALGSSRDPKWVDQSSPVLLEDPVIGALAKKHKQSPALIALRYQLQRGVVVLAKSFIEREIKENIKVFGFQLSSEDMKALDGLNQNLRYCPAHFYIGHPHYPFSDEY val_WT_idx005275 val +l-glutamate O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1 MIRGSTELVAIVGSPIAQVKSPQNFNTWFNHNNCNLAMLPIDLHEAALDSFADTLRGWQNLRGCVVTVPYKQALANRVDGLSERAAALGSINVIRRERDGRLLGDNVDGAGFLGAAHKHGFEPAGKRALVIGCGGVGSAIAYALAEAGIASITLCDPSTARMGAVCELLGNGFPGLTVSTQFSGLEDFDLVANASPVGMGTRAELPLSAALLATLQPDTLVADVVTSPEITPLLNRARQVGCRIQTGPEMAFAQLGHLGAFMGVTPLEI val_WT_idx005488 val +l-phenylalanine O=c1nc(O)ccn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val_WT_idx008661 val +l-aspartate N#CC(O)c1ccccc1 MAFAHFVLIHTICHGAWIWHKLKPLLEALGHKVTALDLAASGVDPRQIEEIGSFDEYSEPLLTFLEALPPGEKVILVGESCGGLNIAIAADKYCEKIAAAVFHNSVLPDTEHCPSYVVDKYMEVTPDWKDTTYFTYTKDGKEITGMKLGFTLLRENLYTLCGPEEYELAKMLTRKGSLFQNILAKRPFFTKEGYGSIKKIYVWTDQDEIFLPEFQLWQIENYKPDKVYKVEGGDHKLQLTKTKEIAEILQEVADTYN val_MD_idx008061 val +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O MQFALALDTNSGPHQIRSCEGDGIDRLEKLSIGGRKQEKALRNRCFGGRVAATTQCILTSDACPETLHSQTQSSRKNYADANRVSAIILGGGTGSQLFPLTSTRATPAVPVGGCYRLIDIPMSNCFNSGINKIFVMSQFNSTSLNRHIHRTYLEGGINFADGSVQVLAATQMPEEPAGWFQGTADSIRKFIWVLEDYYSHKSIDNIVILSGDQLYRMNYMELVQKHVEDDADITISCAPVDESRASKNGLVKIDHTGRVLQFFEKPKGADLNSMRVETNFLSYAIDDAQKYPYLASMGIYVFKKDALLDLLKSKYTQLHDFGSEILPRAVLDHSVQACIFTGYWEDVGTIKSFFDANLALTEQPSKFDFYDPKTPFFTAPRCLPPTQLDKCKMKYAFISDGCLLRECNIEHSVIGVCSRVSSGCELKDSVMMGADTYETEEEASKLLLAGKVPVGIGRNTKIRNCIIDMNARIGKNVVITNSKGIQEADHPEEGYYIRSGIVVILKNATINDGSVI val_WT_idx002825 val +sinefungin C[C@@H](O)CC(=O)O MLQGKTALVTGSTCGIGLGIAQALAAQGANIIVNGFRRADGARQQIAAAGQVIRLGYHGADMSKASEIEDMMRYAEAEFAADILVNNAGIQHVASIEDFPPERWDAIIAINLTSAFHTTRLALPGMRQKNWGRVINIASTHGLVASAQKSAYVAAKHGIVGLTKVTALETAQNRVTANAICPGWVLTPLVQKQVQARPAHGISVEQAKRELVIEKQPSGQFVTPDELGALAVFLASEAGRQVRGAIWNMAGGWFAQ val_WT_idx005520 val +h2o2 N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAGYLRVVRSLCRASGSRPAWAPAALTAPTSQEQPRRHYADKRIKVAKPVVEMDGDEMTRIIWQFIKEKLILPHVDIQLKYFDLGLPNRDQTDDQVTIDSALATQKYSVAVKCATITPDEARVEEFKLKKMWKSPNGTIRNILGGTVFREPIICKNIPRLVPGWTKPITIGRHAHGDQYKATDFVADRAGTFKMVFTPKDGSGVKEWEVYNFPAGGVGMGMYNTDESISGFAHSCFQYAIQKKWPLYMSTKNTILKAYDGRFKDIFQEIFDKHYKTDFDKNKIWYEHRLIDDMVAQVLKSSGGFVWACKNYDGDVQSDILAQGFGSLGLMTSVLVCPDGKTIEAEAAHGTVTRHYREHQKGRPTSTNPIASIFAWTRGLEHRGKLDGNQDLIRFAQMLEKVCVETVESGAMTQDLAGCIHGLSNVKLNEHFLNTTDFLDTIKSNLDRALGRQ val_MD_idx003041 val +nadh OC1Cc2cccc3cccc1c23 MDSKHQCVKLNDGHFMPVLGFGTYAPPEVPRSKALEVTKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSTFHRPELVRPALENSLKKAQLDYVDLYLIHSPMSLKPGEELSPTDENGKVIFDIVDLCTTWEAMEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNRSKLLDFCKSKDIVLVAYSALGSQRDKRWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTAEDMKAIDGLDRNLHYFNSDSFASHPNYPYSDEY val_WT_idx000540 val +l-tryptophan CC[C@H](C)[C@H](N=C(O)[C@H](Cc1ccc(O)cc1)N=C(O)[C@@H](N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@@H](N)CC(=O)O)C(C)C)C(O)=N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(O)=N[C@@H](Cc1ccccc1)C(O)=N[C@@H](Cc1cnc[nH]1)C(O)=N[C@@H](CC(C)C)C(=O)O MLWIQPACLLSLIFSAHIAAVSIKHLLNGSDHDTDVGEQKDIFEINLAAGLNLFQGDILLPRTRNAMRDPSSRWKLPIPYILADNLELNAKGAILHAFEMFRLKSCVDFKPYEGESSYIIFQKLSGCWSMIGDQQVGQNISIGEGCDFKATIEHEILHALGFFHEQSRTDRDDYVNIWWDQIITDYEHNFNTYDDNTITDLNTPYDYESLMHYGPFSFNKNESIPTITTKIPEFNTIIGQLPDFSAIDLIRLNRMYNCTATHTLLDHCDFEKTNVCGMIQGTRDDADWAHGDSSQPEQVDHTLVGQCKGAGYFMFFNTSLGARGEAALLESRILYPKRKQQCLQFFYKMTGSPADRFEVWVRRDDNAGKVRQLAKIQTFQGDSDHNWKIAHVTLNEEKKFRYVFLGTKGDPGNSSGGIYLDDITLTETPCPAGVWTIRNISQILENTVKGDKLVSPRFYNSEGYGVGVTLYPNGRITSNSGFLGLTFHLYSGDNDAILEWPVENRQAIMTILDQEADTRNRMSLTLMFTTSKNQTSSAINGSVIWDRPSKVGVYDKDCDCFRSLDWGWGQAISHQLLKRRNFLKGDSLIIFVDFKDLTHLNRTEVPASARSTMPRGLLLQGQESPALGESSRKAMLEESLPSSLGQRHPSRQKRSVENTGPMEDHNWPQYFRDPCDPNPCQNEGTCVNVKGMASCRCVSGHAFFYAGERCQAMHVHGSLLGLLIGCIAGLIFLTFVTFSTTNGKLRQ val_WT_idx003428 val +d-alanine CC(C)(C)C(=O)C(=O)[O-] MTLEIFEYLEKYDYEQVVFCQDKESGLKAIIAIHDTTLGPALGGMRMWTYDSEEAAIEDALRLAKGMTYKNAAAGLNLGGAKTVIIGDPRKDKSEAMFRALGRYIQGLNGRYITAVDVGTTVDDMDIIHEETDFVTGISPSFGSSGNPSPVTAYGVYRGMKAAAKEAFGTDNLEGKVIAVQGVGNVAYHLCKHLHAEGAKLIVTDINKEAVQRAVEEFGASAVEPNEIYGVECDIYAPCALGATVNDETIPQLKAKVIAGSANNQLKEDRHGDIIHEMGIVYAPDYVINAGGVINVADELYGYNRERALKRVESIYDTIAKVIEISKRDGIATYVAADRLAEERIASLKNSRSTYLRNGHDIISRR val_MD_idx004401 val +2-phospho-d-glycerate CCN[C@@H]1C[C@H](N)[C@@H](O[C@H]2OC(CN)=CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1OC[C@](C)(O)[C@H](NC)[C@H]1O MSNAVPAEISVQLSLALNAIERHLESTLLAVHLYGSALDGGLKPYSDIDLLVTVAAQLDETVRQALVVDLLEISASPGQSEALRALEVTIVVHGDVVPWRYPARRELQFGEWQRKDILAGIFEPATTDVDLAILLTKVRQHSLALAGSAAEDFFNPVPEGDLFKALSDTLKLWNSQPDWEGDERNVVLTLSRIWYSAATGKIAPKDIVANWAIERLPDQHKPVLLEARQAYLGRGEDCLASRADQLAAFVHFVKHEATKLLGAMPVMSKTKLGITKYSIVTNSNDSVTLRLMTEHDLAMLYEWLNRSHIVEWWGGEEARPTLADVQEQYLPSVLAQESVTPYIAMLNGEPIGYAQSYVALGSGDGWWEEETDPGVRGIDQSLANASQLGKGLGTKLVRALVELLFNDPEVTKIQTDPSPSNLRAIRCYEKAGFERQGTVTTPDGPAVYMVQTRQAFERTRSDA val_WT_idx008480 val +asparenomycin a Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MEDIKDSKVKRFCSKNILIILGFSSVLAVIALIAVGLTHNKPLPENVKYGIVLDAGSSHTNLYIYKWPAEKENDTGVVQLLEECQVKGPGISKYAQKTDEIAAYLAECMKMSTERIPASKQHQTPVYLGATAGMRLLRMESKQSADEVLAAVSRSLKSYPFDFQGAKIITGQEEGAYGWITINYLLGRFTQEQSWLNFISDSQKQATFGALDLGGSSTQVTFVPLNQTLEAPETSLQFRLYGTDYTVYTHSFLCYGKDQALWQKLAQDIQVSSGGILKDPCFYPGYKKVVNVSELYGTPCTKRFEKKLPFNQFQVQGTGDYEQCHQSILKFFNNSHCPYSQCAFNGVFLPPLQGSFGAFSAFYFVMDFFKKMANDSVSSQEKMTEITKNFCSKPWEEVKASYPTVKEKFLSEYCFSGTYILSLLLQGYNFTGTSWDQIHFMGKIKDSNAGWTLGYMLNLTNMIPAEQPLSPPLPHSTYISLMVLFSLVLVAMVITGLFIFSKPSYFWKEAV val_MD_idx007694 val +ampicillin NCCCCNCCCN MESRKNSDRQMRRANCFSAGERMKTRSPSVIVIGGGFGGISAARTLQDASFQVMVLESRDRIGGRVHTDYSFGFPVDLGASWLHGVCKENPLAPVIGRLGLPLYRTSGDNSVLYDHDLESYALFDMDGNQVPQELVTQIGVTFERILEEINKVRDEQDADISISQAFSIVFSRKPELRLEGLAHNVLQWYVCRMEGWFAADAETISAKCWDQEELLPGGHGLMVRGYRPVINTLAKGLDIRVGHRVTKIVRRYNGVKVTTENGQTFVADAAVIAVPLGVLKSGTIKFEPKLPEWKQEAINDLGVGIENKIILHFEKVFWPKVEFLGVVAETSYGCSYFLNLHKATGHPVLVYMPAGQLAKDIEKMSDEAAANFAVLQLQRILPDALPPVQYLVSRWGSDVNSMGSYSYDIVGKPHDLYERLRVPVDNLFFAGEATSSSFPGSVHGAYSTGLMAAEDCRMRVLERYGELDLFQPVMGEEGPASVPLLISRL val_WT_idx007817 val +l-leucine N[C@H](CC(=O)O)C(=O)O MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSGAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL val_MD_idx004569 val +ethane N=C([O-])CCC(=O)C(=O)O MRAAAAATSTAAALLAPGLKLCAGGARARVSCPSRSRLPLHRIAAMASAPNPSFRPEEARSPPALELPTPPLSKFKVALCQLSVTADKNRNIAHARAAIEKAASEGAKLVLLPEIWNGPYSNDSFPEYAEDIEAGGDAAPSFSMMSEVARILQVTLVGGSIAERSGNNLYNTCCIFGSDGKLKGKHRKIHLFDIDIPGKITFKESKTLTAGQNPTVVDTDVGRIGIGICYDIRFQELAMLYAARGAHLLCYPGAFNMTTGPLHWELLQRARATDNQLFVATCGPARDTSAGYVAWGHSTLVGPFGEVIATTEHEEATIIAEIDYSLIEQRRQFLPLQHQRRGDLYQLVDVQRLGSH val_WT_idx011689 val +p-nitrophenyl-beta-d-glucoside O=[N+]([O-])c1ccc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)cc1 MNVASRVVVNADRVKGTINRNIYGHFSEHLGRCIYEGLWVGEDSPIPNTNGIRNDVLEALKQMKIPVLRWPGGCFADEYHWKDGVGPREKRKRMVNTHAGGVIENNHFGTHEFMMLCELLGCEPYISGNVGSGTVQEMSEWVEYITFDGESPMANWRRENGREKPWRIKYWGVGNENWGCGGNMRAEYYADLYRQFQTYLRNYGDNKLHKIACGANTADYHWTEVLMKQAAPFMHGLSLHYYTVPGPWEKKGPATGFTTDEWWVTLKKALFMDRLVTKHSAIMDVYDPDKRIDLIVDEWGTWYDVEPGTNPGFLYQQNSIRDALVAGATLHIFHRHCDRVRMANIAQLVNVLQSVILTEGERMLLTPTYHVFNMFKVHQDAELLDTWESVERTGPEGELPKVSVSASRAADGKIHISLCNLDFETGASVDIELRGLNGGVSATGTTLTSGRIDGHNTFDEPERVKPAPFRDFKLEGGHLNASLPPMSVTVLELTAG val_MD_idx007053 val +nad+ O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O MTAIAPVITIDGPSGAGKGTLCKAMAEALQWHLLDSGAIYRVLALAALHHHVDVASEDALVPLASHLDVRFVSTNGNLEVILEGEDVSGEIRTQEVANAASQVAAFPRVREALLRRQRAFRELPGLIADGRNMGTVVFPDAPVKIFLDASSEERAHRRMLQLQEKGFSVNFERLLAEIKERDDRDRNRAVAPLVPAADALVLDSTTLSIEQVIEKALQYARQKLALA val_MD_idx001542 val +cefazolin N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2 MRLNVVVAVSENWGIGKGGGLPWKIKKDMEFFKTVTTKAHPGLKNAVVMGRVTWESIPESFKPLKDRINIVVSSTLSHAPSFVQVVPSLNAAIDLLYNEEFSSIVDEVFIIGGYRLYKEALKQSIYPVRIYCTHILSEVDCDTYFPKVDWDKLKKVDLPDIPADTFTENGFTFKFCVYDVPSEQFI val_WT_idx007745 val +ethanol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIQNILGGTVFREAIICKNIPRLVSGWVKPIIIGRHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL val_MD_idx000253 val +nadph CC[N+](=O)[O-] MHFPGHSSKKEESAQAALTKLNSWFPTTKNPVIISAPMYLIANGTLAAEVSKAGGIGFVAGGSDFRPGSSHLTALSTELASARSRLGLTDRPLTPLPGIGVGLILTHTISVPYVTDTVLPILIEHSPQAVWLFANDPDFEASSEPGAKGTAKQIIEALHASGFVVFFQVGTVKDARKAAADGADVIVAQGIDAGGHQLATGSGIVSLVPEVRDMLDREFKEREVVVVAAGGVADGRGVVGALGLGAEGVVLGTRFTVAVEASTPEFRRKVILETNDGGLNTVKSHFHDQINCNTIWHNVYDGRAVRNASYDDHAAGVPFEENHKKFKEAASSGDNSRAVTWSGTAVGLIKDQRPAGDIVRELREEAKERIKKIQAFAA val_WT_idx001287 val +pyridoxal phosphate N#CC(O)c1ccccc1 MAFAHFVLIHTICHGAWIWHKLKPLLEALGHKVTALDLAASGVDPRQIEEIGSFDEYSEPLLTFLEALPPGEKVILVGESCGGLNIAIAADKYCEKIAAAVFHNSVLPDTEHCPSYVVDKLMEVTPDWKDTTYFTYTKDGKEITGMKLGFTLLRENLYTLCGPEEYELAKMLTRKGSLFQNILAKRPFFTKEGYGSIKKIYVWTDQDEIFLPEFQLWQIENYKPDKVYKVEGGDHKLQLTKTKEIAEILQEVADTYN val_MD_idx008066 val +phosphoenolpyruvate OC[C@@H]1CC[C@H](n2cnc3c(O)ncnc32)O1 MENGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYGEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMCEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGMSTVPEVIVARHCGLRVFGFSLITNKVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLPDKAS val_MD_idx005439 val +isoliquiritigenin S MPLFNSILDTIGRTPIVRLQRMAPEHTSVYVKVESFNPGGSVKDRLALSVVLDAEAKGLLKPGDTIVECTSGNVGIALAMVAAARGYRFVAVMGDTYSVERRKLIRAYGGKLVLFPGHLGSKGGNLIADELAEKYGWFRARQFDNPANPSYHRETTASEILADFAGKRLDHFVTGFGTTGTLTGVGQMLRVARPEVRVVALEPSNAAMLARGEWSPHQIQGLAPNFVPGVLDRSVIDDLVTMDEVTARDTSRRLAAEEGIFAGISAGATVATALSIAEHAPEGTVLLAMLPDTGERYLSTFLFDGVDEGSDDAWLASLDTGSGL val_WT_idx009206 val +carbamoyl phosphate O=C1C(=O)c2ccccc2-c2ccccc21 MGELRVRSVLVTGANRGIGLGFVQHLLALSNPPEWVFATCRDPKGQRAQELQKLASKHPNLVIVPLEVTDPASIKAAAASVGERLKGSGLNLLINNAGIARANTIDNETLKDMSEVYTTNTIAPLLLSQAFLPMLKKAAQENPGSGLSCSKAAIINISSTAGSIQDLYLWQYGQALSYRCSKAALNMLTRCQSMGYREHGIFCVALHPGWVKTDMGGTLEDKSRVTVDESVGGMLKVLSNLSEKDSGAFLNWEGKVMAW val_WT_idx004961 val +pyruvate CC(O)CC(=O)C(=O)[O-] MSERVKVAILGSGNIGTDLMYKLLKNPGHMELVAVVGIDPKSEGLARARALGLEASHEGIAYILERPEIKIVFDATSAKAHVRHAKLLREAGKIAIDLTPAARGPYVVPPVNLKEHLDKDNVNLITCGGQATIPLVYAVHRVAPVLYAEMVSTVASRSAGPGTRQNIDEFTFTTARGLEAIGGAKKGKAIIILNPAEPPILMTNTVRCIPEDEGFDREAVVASVRAMEREVQAYVPGYRLKADPVFERLPTPWGERTVVSMLLEVEGAGDYLPKYAGNLDIMTASARRVGEVFAQHLLGKPVEEVVA val_WT_idx004089 val +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=C([O-])[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O MLNRLLVTGAAGGVGSAIRPHLGTLAHEVRLSDIVDLGAAEAHEEIVACDLADARAVHDLVKDCDGIIHLGGVSVERPWNDILQANIIGAYNLYEAARNLGKPRIVFASSNHTIGYYPRTTRIDTEVPRRPDSLYGLSKCFGEDLASLYYHKFDIETLNIRIGSCFPKPKDARMMATWLSVDDFMRLMKRAFVAPKLGCTVVYGASANTESWWDNDKSAFLGWVPQDSSEIWREEIEQQAGEIDPDDPAVIYQGGKFVAAGHPDDAE val_MD_idx002655 val +gdp CSCCC(=O)C(=O)[O-] MKFEQSHVLKELPKQFFASLVQKVNRKLAEGHDVINLGQGNPDQPTPEHIVEEMKRAVADPENHKYSSFRGSYRLKSAAAAFYKREYGIDLDPETEVAVLFGGKAGLVELPQCLLNPGDTILVPDPGYPDYWSGVTLAKAKMEMMPLVKDRAFLPDYSSITAEIREQAKLMYLNYPNNPTGAVATSEFFEDTVRFAAENGICVVHDFAYGAVGFDGCKPLSFLQTEGAKDIGIEIYTLSKTYNMAGWRVGFAVGNASVIEAINLYQDHMFVSLFRATQEAAAEALLADQTCVAEQNARYESRRNAWITACREIGWDVTAPAGSFFAWLPVPEGYTSEQFSDLLLEKANVAVAAGNGFGEYGEGYVRVGLLTSEERLKEAAYRIGKLNLFTQKSIDKTL val_WT_idx009321 val +nerol CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MTKVETRLEILDVTLRDGEQTRGVSFSTSEKLNIAKFLLQKLNVDRVEIASARVSKGELETVQKIMEWAATEQLTERIEILGFVDGNKTVDWIKDSGAKVLNLLTKGSLHHLEKQLGKTPKEFFTDVSFVIEYAIKSGLKINVYLEDWSNGFRNSPDYVKSLVEHLSKEHIERIFLPDTLGVLSPEETFQGVDSLIQKYPDIHFEFHGHNDYDLSVANSLQAIRAGVKGLHASINGLGERAGNTPLEALVTTIHDKSNSKTNINEIAITEASRLVEVFSGKRISANRPIVGEDVFTQTAGVHADGDKKGNLYANPILPERFGRKRSYALGKLAGKASISENVKQLGMVLSEVVLQKVLERVIELGDQNKLVTPEDLPFIIADVSGRTGEKVLTIKSCNIHSGIGIRPHAQIELEYQGKIHKEISEGDGGYDAFMNALTKITNRLGISIPKLIDYEVRIPPGGKTDALVETRITWNKSLDLEEDQTFKTMGVHADQTVAAVHATEKMLNQILQPWQI val_MD_idx005229 val +alpha-d-glucose 1-phosphate C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C MGKLEGKVAIVTGGTRGIGFGIVEKFLAEGAKVALFGSRQETVDAALEKIKQNDPEAPVMGLHPALTDPDEIAAAFKSVVDTFGSLDILANNAGTDSRTKLVDYTLEEFQKVMRLNVEATFVCSQAAARIMIEQGTGGAIINTSSMVSIYGQPAGCAYPTSKFAVNGLTKSLARELAPHKIRVNAVAPGVTHTDMVDALPREVIEPLIKTIPLGRMGEPEDIANAFAFLASDEASYISGDVLSVDGLSRS val_WT_idx005199 val +chorismate O=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O MPIPNNPGAGENAFDPVFVKDDDGYDLDSFMIPAHYKKYLTKVLVPNGVIKNRIEKLAYDIKKVYNNEEFHILCLLKGSRGFFTALLKHLSRIHNYSAVETSKPLFGEHYVRVKSYCNDQSTGTLEIVSEDLSCLKGKHVLIVEDIIDTGKTLVKFCEYLKKFEIKTVAIACLFIKRTPLYNGFKADFVGFSIPDHFVVGYSLDYNEIFRDLDHCCLVNDEGKKKYKATSL val_MD_idx005554 val +dihydroquercetin CO[C@@]1(N=C(O)Cc2cccs2)C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@@H]21 MKNTIHINFAIFLIIANIIYSSASASTDISTVASPLFEGTEGCFLLYDVSTNAEIAQFNKAKCATQMAPDSTFKIALSLMAFDAEIIDQKTIFKWDKTPKGMEIWNSNHTPKTWMQFSVVWVSQEITQKIGLNKIKNYLKDFDYGNQDFSGDKERNNGLTEAWLESSLKISPEEQIQFLRKIINHNLPVKNSAIENTIENMYLQDLENSTKLYGKTGAGFTANRTLQNGWFEGFIISKSGHKYVFVSALTGNLGSNLTSSIKAKKNAITILNTLNL val_WT_idx011948 val +arabinotriose OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O MSTCPIDPPALRAAFAGPLDPQHAEVLLSRYDQHASRLLDALHALYGQRADYASWLAQWLGEVGDIARQRPQALQTLDSTRHAGWFGQPHMLGYSAYADRFAGTLQGVAERVPYLQELGVRYLHLLPFLRARAGDNDGGFAVSDYGQVEPSLGSNDDLVALTSRLREAGISLCADFVLNHTADDHAWAQAARAGDARYLDYYHHFADRTVPDRYEATLRQVFPHTAPGNFTWVDDTAQWMWTTFYPYQWDLNWSNPAVFGDMALAMLRLANLGVEAFRLDSTAYLWKRIGTDCMNQSEAHTLLVALRAVTDIVAPAVVMKAEAIVPMTQLPPYFGSGVDEGHECHLAYHSTLMAAGWSALALQRGDILHNVIAHSPPLPRHCAWLSYVRCHDDIGWNVLQHEACGNAAQPPFSLRDVARFYANAVPGSYARGESFQSSGDGVHGTNGMAAALAGIQAAQEAGDAAALAVAVDRLVLLYAIALAMPGVPLIYMGDELAMVNDPGYRDDPHRQHEGRWLHRPAMDWQLAAQRHDAKSLSGTVYRRLRGLIRQRAALGALAADQALASIALNDPRVFALTRGDSFIALHNFSDQLLDVELAAIGVDGWTLLAIDDAIGGAAARGDGSIVLPPYGVRWLQRGTEHAPE val_MD_idx007034 val +d-serine CCCC(=O)C(=O)O MAPVTIEKFVNQEERHLVSNRSATIPFGEYIFKRLLSIDTKSVFGVPGDFNLSLLEYLYSPSVESAGLRWVGTCNELNAAYAADGYSRYSNKIGCLITTYGVGELSALNGIAGSFAENVKVLHIVGVAKSIDSRSSNFSDRNLHHLVPQLHDSNFKGPNHKVYHDMVKDRVACSVAYLEDIETACDQVDNVIRDIYKYSKPGYIFVPADFADMSVTCDNLVNVPRISQQDCIVYPSENQLSDIINKITSWIYSSKTPAILGDVLTDRYGVSNFLNKLICKTGIWNFSTVMGKSVIDESNPTYMGQYNGKEGLKQVYEHFELCDLVLHFGVDINEINNGHYTFTYKPNAKIIQFHPNYIRLVDTRQGNEQMFKGINFAPILKELYKRIDVSKLSLQYDSNVTQYTNETMRLEDPTNGQSSIITQVHLQKTMPKFLNPGDVVVCETGSFQFSVRDFAFPSQLKYISQGFFLSIGMALPAALGVGIAMQDHSNAHINGGNVKEDYKPRLILFEGDGAAQMTIQELSTILKCNIPLEVIIWNNNGYTIERAIMGPTRSYNDVMSWKWTKLFEAFGDFDGKYTNSTLIQCPSKLALKLEELKNSNKRSGIELLEVKLGELDFPEQLKCMVEAAALKRNKK val_WT_idx012708 val +propanal N=C(N)NCCC[C@H](N)C(=O)O MAYGTRYPTLAFHTGGIGESDDGMPPQPFETFCYDSALLQAKIENFNIVPYTSVLPKELFGNIVPVDTCVKSFKHGAVLEVIMAGRGAALSDGTHAIATGIGICWGKDKNGELIGGWAAEYVEFFPTWINDEIAETHAKMWLKKSLQHELDLRSIAKHSEFQFFHNYINIKQKFGFCLTALGFLNFENAEPAKVN val_WT_idx003968 val +amp CC(=O)OP(=O)(O)O MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPAHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV val_MD_idx006243 val +gdp NCc1ccccc1 MNKPQSWEARAETYSLYGFTDMPSLHQRGTVVVTHGEGPYIVDVNGRRYLDANSGLWNMVAGFDHKGLIDAAKAQYERFPGYHAFFGRMSDQTVMLSEKLVEVSPFDSGRVFYTNSGSEANDTMVKMLWFLHAAEGKPQKRKILTRWNAYHGVTAVSASMTGKPYNSVFGLPLPGFVHLTCPHYWRYGEEGETEEQFVARLARELEETIQREGADTIAGFFAEPVMGAGGVIPPAKGYFQAILPILRKYDIPVISDEVICGFGRTGNTWGCVTYDFTPDAIISSKNLTAGFFPMGAVILGPELSKRLETAIEAIEEFPHGFTASGHPVGCAIALKAIDVVMNEGLAENVRRLAPRFEERLKHIAERPNIGEYRGIGFMWALEAVKDKASKTPFDGNLSVSERIANTCTDLGLICRPLGQSVVLCPPFILTEAQMDEMFDKLEKALDKVFAEVA val_WT_idx009320 val +nadh O=C([O-])C/C=C/C(=O)C(=O)[O-] MNRTLTREQVLALAEHIENAELNVHDIGKVTNDFPEMTFADAYDVQWEIRRRKEARGNKIVGLKMGLTSWAKMAQMGVETPIYGFLADYFSVPDGGVVDCSKLIHPKIEAEISVVTKAPLHGPGCHLGDVIAAIDYVIPTVEVIDSRYENFKFDLISVVADNASSTRFITGGRMASLEEVDLRTLGVVMEKNGEVVELGAGAAVLGHPLSSVAMLANLLAERGEHIPAGTFIMTGGITAAVPVAPGDNITVRYQGLGSVSARFI val_WT_idx012764 val +nitrocefin O=C(O)CCC(=O)C(=O)O MNTAELLIRCLENEGVEYIFGLPGEENLHILEALKESPIRFITVRHEQGAAFMADVYGRLTGKAGVCLSTLGPGATNLMTGVADANLDGAPLIAITGQVGTDRMHIESHQYLDLVAMFAPVTKWNKQIVRPNTTPEVVRRAFKIAQQEKPGAVHIDLPENIAAMPVEGQPLQRDGREKIYASSRSLNRAAEAIAHAKSPLILVGNGIIRADAAEALTDFATQLNIPVVNTFMGKGAIPYTHPLSLWTVGLQQRDFVTCAFEQSDLVIAVGYDLIEYSPKRWNPEGTTPIIHIGEVAAEIDSSYIPLTEVVGDIGDALNEIRKRTDREGKTAPKFLNVRAEIREDYERHGTDASFPVKPQKIIYDLRQVMAPEDIVISDVGAHKMWMARHYHCDRPNTCLISNGFAAMGIAIPGAVAAKLVYPEKNVVAVTGDGGFMMNCQELETALRIGANFVTLIFNDGGYGLIGWKQINQFGAPAFVEFGNPDFVQFAESMGLKGYRITAAADLVPTLKEALAQDVPAVIDCPVDYSENVKFSQKSGDLICRM val_WT_idx007290 val +l-tryptophan CC(C)C[C@H](N)C(O)=N[C@@H](CS)C(=O)O MAHTLGLTQPNSTEPHKISFTAKEIDVIEWKGDILVVGVTEKDLAKDGNSKFENPILSKVDAHLSGLLAQVSSEEDFTGKPGQSTVLRLPGLGSKRIALIGLGQSVSSPVAFHSLGEAVATVSKASQSTSAAIVLASSVSDESKLSSVSALASGIVLGLFEDGRYKSESKKPSLKAVDIIGFGTGAEVEKKLKYAEDVSYGVIFGRELINSPANVLTPAVLAEEAAKVASTYSDVFTANILNEEQCKELKMGSYLAVAAASANPPHFIHLVYKPPNGSVKTKLALVGKGLTFDSGGYNIKTGPGCSIELMKFDMGGSAAVLGAAKAIGEIKPPGVEVHFIVAACENMISGTGMRPGDVITASNGKTIEVNNTDAEGRLTLADALVYACNQGVDKIVDLATLTGACVIALGTSMAGIYTPSDELAKEVIAASERSGEKLWRMPLEESYWEMMKSGVADMVNTGGRAGGSITAALFLKQFVSEKVQWMHIDMAGPVWNEKKKSGTGFGVATLVEWVQKNSSS val_WT_idx003358 val +syringaldazine CC(C)CC(=O)C(=O)O MARKIGIIGLGNVGAAVAHGLIAQGVADDYVFIDANEAKVKADQIDFQDAMANLEAHGNIVINDWAALADADVVISTLGNIKLQQDTGDRFAELKFTSSMVQSVGTNLKESGFHGVLVVISNPVDVITALFQHVTGFPAHKVIGTGTLLDTARMQRAVGEAFDLDPRSVSGYNLGEHGNSQFVAWSTVRVMGQPIVTLADAGDIDLAAIEEEARKGGFTVLNGKGYTSYGVATSAIRIAKAVMADAHAELVVSNRRDDMGMYLSYPAIIGRDGVLAETTLDLTTDEQEKLLQSRDYIQQRFDEIVDTL val_MD_idx002923 val +d-glucuronate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MGCSNSRSGEVDKPGSAPKAVALQKKPEFPAGCKSLLCKYLTDDVFNQLKNVQDKFGFSLAELINSGVVNPNSSIGVYAGSPDTYIAFAPLMDKIIEDYHGFKPADKHVSDWDASKCNFEALEDKYCISTRIRFARNLADFPLGTKISKTERKEVEKLAKEAFGKFEGEMAGQYHDLATMDKETQNQLIADHFLFKEGDKYLEAAGLNREWPDGRGIFINKAKTFLIWVNEEDQFRVISMQNGGDIKAVFTRLSNAHGTINKVAKFAYNDHIGAVATCPTNIGTGLRASIHVKLPLLSKDMATFEKIASDNHVQIRGIHGEHSESEGGIYDISNKRRIGFSEVQLVHDMYNGVKAMIEKEKELEHAHASH val_WT_idx009921 val +5,10-methylenetetrahydrofolate CSS(C)(=O)=O MPKIVVVGAVAGGATCASQIRRLDKESDIIIFEKDRDMSFANCALPYVIGEVVEDRRYALAYTPEKFYDRKQITVKTYHEVIAINDERQTVSVLNRKTNEQFEESYDKLILSPGASANSLGFESDITFTLRNLEDTDAIDQFIKANQVDKVLVVGAGYVSLEVLENLYERGLHPTLIHRSDKINKLMDADMNQPILDELDKREIPYRLNEEINAINGNEITFKSGKVEHYDMIIEGVGTHPNSKFIESSNIKLDRKGFIPVNDKFETNVPNIYAIGDIATSHYRHVDLPASVPLAWGAHRAASIVAEQIAGNDTIEFKGFLGNNIVKFFDYTFASVGVKPNELKQFDYKMVEVTQGAHANYYPGNSPLHLRVYYDTSNRQILRAAAVGKEGADKRIDVLSMAMMNQLTVDELTEFEVAFAPPYSHPKDLINMIGYKAK val_MD_idx004815 val +2,6-dimethoxyphenol O=S([O-])(O)=S MVHQVLYRALVSTKWLAESIRSGKVGPSLRVLDASWYSPGTRQARKEYQERHVPGASFFDIEECRDTTSPYEMMLPSEAHFGDYVGNLGISNDTHVVVYDGDDLGSFYAPRVWWMFRVFGHRTVSVLNGGFRNWLKEGHPVTSEPSRPEPAVFKATLNRSLLKTYEQVLENLQSKRFQLVDSRAQGRYLGTQPEPDAVGLDSGHIRGSVNVPFMNFLTEDGFEKSPEELRAIFQDKKVDLSQPLIATCRKGVTACHIALAAYLCGKPDVAVYDGSWSEWFRRAPPETRVSQGKSGKA val_WT_idx002895 val +arachidonyl-coa CCCCCCCC1CCC(=O)O1 MRIPLVGKDSIESKDIGFTLIHEHLRVFSEAVRQQWPHLYNEDEEFRNAVNEVKRAMQFGVKTIVDPTVMGLGRDIRFMEKVVKATGINLVAGTGIYIYIDLPFYFLNRSIDEIADLFIHDIKEGIQGTLNKAGFVKIAADEPGITKDVEKVIRAAAIANKETKVPIITHSNAHNNTGLEQQRILTEEGVDPGKILIGHLGDTDNIDYIKKIADKGSFIGLDRYGLDLFLPVDKRNETTLRLIKDGYSDKIMISHDYCCTIDFGTAKPEYKPKLAPRWSITLIFEDTIPFLKRNGVNEEVIATIFKENPKKFFS val_MD_idx006605 val +2,4,6-trichlorophenol OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O MRIYKLSPIFSAAVLLSAGVASAETKFFYNQVGYDVDQPISVIVQSENLADGAEFSVMSGGTAVKTGKLSTGSNPDNWLNSGKFYVADLTGLKAGKYTLQVSENGQPQKSGEFTVGENALAANTLASVLNYFYDDRADDPTVEGWDKQMPVYKSDKKLDVHGGWYDASGDVSKYLSHLSYANYLNPQQIPLTVWSLAFASERIPKLLGSTSTKAKTADEAAYGADFLVRMLDEQGFFYMTVFDNWGSPMGKREICAFSGSDGIKSTDYQTAFREGGGMAIAALASAARLKLKGDFTSEQYLAAAEKAYKHLSEKQSVGGDCAYCDDHKENIIDDYTALLAATELYAATKKQEYLEDAYDRAEHLSSRVSKDGYFWSDDAKTRPFWHASDAGLPLVALARYSEVVGAIDEDAGIKVHGRPFPYWGCVTMIGGGCVNESIDNVRNAIRSHFDWLVKITNKVDNPFGYARQTYKTQDKIKDGFFIPHDNESNYWWQGEDARLASLSAAIMYANRIIDGEYRNVTTSDVQKYATDQLDWILGKNPYATCMMYGKGTKNPQKYDGQSKYDATLEGGIANGISGKNQDGSGIAWTDDGVAAVGFDSEKESWQVWRWDEQWLPHSTWYLMALVERYDELTKPVEFSVGLSKSTVAAKASVSLVGKMLSLNLPRSVVGKSVKVLDVRGNVLMQKTVQGVSETMDVSTLNRGLYLVQIQGFAAKKFVVK val_WT_idx011382 val +quercetin OO MPEQHPPITETTTGAASNGCPVVGHMKYPVEGGGNQDWWPNRLNLKVLHQNPAVADPMGAAFDYAAEVATIDVDALTRDIEEVMTTSQPWWPADYGHYGPLFIRMAWHAAGTYRIHDGRGGAGGGMQRFAPLNSWPDNASLDKARRLLWPVKKKYGKKLSWADLIVFAGNCALESMGFKTFGFGFGRVDQWEPDEVYWGKEATWLGDERYSGKRDLENPLAAVQMGLIYVNPEGPNGNPDPMAAAVDIRETFRRMAMNDVETAALIVGGHTFGKTHGAGPADLVGPEPEAAPLEQMGLGWKSSYGTGTGKDAITSGIEVVWTNTPTKWDNSFLEILYGYEWELTKSPAGAWQYTAKDGAGAGTIPDPFGGPGRSPTMLATDLSLRVDPIYERITRRWLEHPEELADEFAKAWYKLIHRDMGPVARYLGPLVPKQTLLWQDPVPAVSHDLVGEAEIASLKSQIRASGLTVSQLVSTAWAAASSFRGSDKRGGANGGRIRLQPQVGWEVNDPDGDLRKVIRTLEEIQESFNSAAPGNIKVSFADLVVLGGCAAIEKAAKAAGHNITVPFTPGRTDASQEQTDVESFAVLEPKADGFRNYLGKGNPLPAEYMLLDKANLLTLSAPEMTVLVGGLRVLGANYKRLPLGVFTEASESLTNDFFVNLLDMGITWEPSPADDGTYQGKDGSGKVKWTGSRVDLVFGSNSELRALVEVYGADDAQPKFVQDFVAAWDKVMNLDRFDVR val_WT_idx006452 val +4'-hydroxyacetophenone CC1(C)S[C@@H]2[C@H](N=C(O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O MMKGWIKCGLAGAVVLMASFWGGSVRAAGMSLTQVSGPVYVVEDNYYVQENSMVYFGAKGVTVVGATWTPDTARELHKLIKRVSSKPVLEVINNNYHTDRAGGNAYWKSIGAKVVSTRQTRELMKSDWAEIVAFTRKGLPEYPDLPLVLPNVVHDGDFTLQEGKLRAFYAGPAHTPDGIFVYFPDEQVLYGNCILKEKLGNLSFADVKAYPQTLERLKAMKLPIKTVVGGHDSPLHGPELIDHYEALIKAATHS val_WT_idx003521 val +d-gluconate O=P(O)(O)OC[C@H](O)CO MKSIAQEHDCLLIDLDGTVFCGRQPTGGAVQSLSQVRSRKLFVTNNASRSADEVAAHLCELGFTATGEDVVTSAQSAAHLLAGQLAPGARVLIVGTEALANEVAAVGLRPVRRFEDRPDAVVQGLSMTTGWSDLAEAALAIRAGALWVAANVDPTLPTERGLLPGNGSMVAALRTATGMDPRVAGKPAPALMTEAVARGDFRAALVVGDRLDTDIEGANAAGLPSLMVLTGVNSAWDAVYAEPVRRPTYIGHDLRSLHQDSKLLAVAPQPGWQIDVGGGAVTVCANGDVDDLEFIDDGLSIVRAVASAVWEARAADLHQRPLRIEAGDERARAALQRWSLMRSDHPVTSVGTQ val_WT_idx010779 val +d-fructose N[C@@H](CC(=O)O)C(=O)O MSQDENIVKAVEESAEPAQVILGEDGKPLSKKALKKLQKEQEKQRKKEERALQLEAEREAREKKAAAEDTAKDNYGKLPLIQSRDSDRTGQKRVKFVDLDEAKDSDKEVLFRARVHNTRQQGATLAFLTLRQQASLIQGLVKANKEGTISKNMVKWAGSLNLESIVLVRGIVKKVDEPIKSATVQNLEIHITKIYTISETPEALPILLEDASRSEAEAEAAGLPVVNLDTRLDYRVIDLRTVTNQAIFRIQAGVCELFREYLATKKFTEVHTPKLLGAPSEGGSSVFEVTYFKGKAYLAQSPQFNKQQLIVADFERVYEIGPVFRAENSNTHRHMTEFTGLDMEMAFEEHYHEVLDTLSELFVFIFSELPKRFAHEIELVRKQYPVEEFKLPKDGKMVRLTYKEGIEMLRAAGKEIGDFEDLSTENEKFLGKLVRDKYDTDFYILDKFPLEIRPFYTMPDPANPKYSNSYDFFMRGEEILTGAQRIHDHALLQERMKAHGLSPEDPGLKDYCDGFSYGCPPHAGGGIGLERVVMFYLDLKNIRRASLFPRDPKRLRP val_MD_idx002383 val +hydroxylamine O=C[C@H](O)COP(=O)(O)O MSRLLSRQHLAAVRRSAPFACVSRWLHTPSFATVSPQEVSGSSPAEVQNFVQGSWTASANWNWIVDPLNGDKFIKVAEVQGTEIKSFMESLSKCPKHGLHNPLKAPERYLMYGDISAKAAHMLGQPTVLDFFAKLIQRVSPKSYQQALAEVQVSQKFLENFCGDQVRFLARSFAVPGNHLGQRSNGYRWPYGPVAIITPFNFPLEIPLLQLMGALYMGNKPVLKVDSKVSIVMEQMIRLLHDCGLPAEDMDFINSDGAVMNKLLLEANPKMTLFTGSSRVAEKLAADLKGRVKLEDAGFDWKILGPDVQEVDYVAWVCDQDAYACSGQKCSAQSVLFMHKNWSSSGLLEKMKKLSERRKLEDLTIGPVLTVTTEAMIEHMNNLLKIRGSKVLFGGEPLANHSIPKIYGAMKPTAVFVPLEEILKSGNFELVTKEIFGPFQVVTEYSEDQLELVLEACERMNAHLTAAIVSNDPLFLQDVLGRSVNGTTYAGIRARTTGAPQNHWFGPAGDPRGAGIGTPEAIKLVWSCHREIIYDVGPVPESWALPSAT val_WT_idx007253 val +nad+ C[C@]12CC[C@H](O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 MTGWSCLVTGAGGFLGQRIIRLLVKEKELKEIRVLARAFGPELREEFSKLQNKTKLTVLEGDILDEPFLKRACQDVSVIIHTACIIDVFGVTHRESIMNVNVKGTQLLLEACVQASVPVFIYTSSIEVAGPNSYKEIIQNGHEEEPLENTWPAPYPHSKKLAEKAVLAANGWNLKNGGTLYTCALRPMYIYGEGSRFLSASINEALNNNGILSSVGKFSTVNPVYVGNVAWAHILALRALQDPKKAPSIRGQFYYISDDTPHQSYDNLNYTLSKEFGLRLDSRWSFPLSLMYWIGFLLEIVSFLLRPIYTYRPPFNRHIVTLSNSVFTFSYKKAQRDLAYKPLYSWEEAKQKTVEWVGSLVDRHKETLKSKTQ val_MD_idx000031 val +phosphoenolpyruvate O=C[C@H](O)COP(=O)(O)O MKSTSFLQKGSSTSLAALPGFGVPQSCRFARTRRVSLSRGTARRPMQPRADAIVREEVNLQTSPDKITVDEIELWPAKGGPETPYLDKVKVPAHLKSFRKDELKTVCRELRAEIINAVSATGGHLGSSLGVVELTVAIHYVFDCPEDKLVWDVGHQAYGHKILTGRRDKMHTIRQRDGLSGFTNRSESEYDAFGAGHSSTSISAALGMAVGRDLLGKDNHCIAVIGDGAITGGMAYEALNHAGFLGSEKIQGKGNNIGRTIVILNDNQQVSLPTQFNGEKQKPVGALADALSQVASKQLSNSAKEIVKQLPEPLQAVGGQLEKVVSTIGGNNTFFDELGVAHVGPIDGHNVEDLVNVLEWIKSQKDGGPVIVHILTEKGYGYEFAEKASDRMHGVAKYDVTSGKQVKSSSKVASYTTYFADSLIAEAERDGRVIGIHAAMGGGTGMNRFAKRFPKRTFDVGIAEQHAVTFAAGLACEGLIPMCAIYSSFLQRAYDQVIHDVALQNLPVRFAMDRAGLVGADGATHSGFADVTYMACVPNMIVMAPSNEAELCNAVATSIAIDFAPSCFRFPRGNGIGVDLAEYGVQPNFKGTPWEIGKGKIRRNGSNNKPEGDVALLGYGTVVNDCLAAAEMLEAQGIKTTVADMRFCKPLDEELIVQLAKNHPVVITVEENTVGGFASHVLHFMTEQGFLDGKMKLRTLLLPDRFIEHGTQQQQLEEALLTANDIVETAVNALGIAPVPQIIIPPQQVVTPPQAVSPPQVATPTPAPLN val_WT_idx008187 val +h2o2 O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1OC[C@@H](O)[C@H](O)[C@H]1O MRIGNLNVEIEFIADNIVRVLYYYGREAIVDNSLVVLPNLEKLSIKGESTGPSIISFSSESLSVDINTSNGELIMKDNKGGIVVKEKRRDLKFNEELSTYNVEQEFELSEGERVYGLGQHAGGNGLGQSSAYKLDYSGLSTTLSQRNTDIGIPFIVSSKGYGILWDNYSLGSISLRRNKLKVWFEAGKKIDYYVIYGDSIDDVIKGYRKLTGDAPLLPKWAYGYWQSKERYKSQDEITSVVKEFRERKIPLDVIVLDWRYWGKYGWNAFKFDETDFPRPKDMVEEIHKMGAKLAISIWPTFGKETEVFKDMESKGCIILGTTAFNPFKDECRELFWSYVKGFYDLGIDAYWLDASEPETGLGLVFFSPIHDVDLEIGKGYEYLNAYPLMETKAVYEGQRRISNKRVVILTRSAFAGQQRHSAISWSGDVLGDWATLRAQIPAGLNFSISGIPYWTTDTGGFFSGNPETKAYAEIFVRWFQWSTFCPILRVHGTIFPKEPWRFPREYQEVILKYIRLRYKLLPYIYSLAWMTYSIGYTIMRPLVMDFRDDQNVYDFDEQYMFGPYILISPVTLPSIIEKEVYLPSKEYWYDFWTGEKLEGGRMMDVKVTLDTIPLFVRSGAVLPLLGKNVNNAEEYWDVIDLRVYPGKNGYFELYDDDGITYEYEKGKYYIIPITWDEDKQELTIGKKRGELEMSKKIIKIIWVEKGKGIEHTKPDVEIEYNGKETITVKRG val_WT_idx003172 val +h2o2 Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O MGVVEGLLALALVLSACVMCNGGSSSPFIRKVEKTVDMPLDSDVFAVPPGYNAPQQVHITQGDLVGKAVIVSWVTVDEPGSSEVHYWSENSDKKKIAEGKLVTYRFFNYSSGFIHHTTIRNLEYKTKYYYEVGLGNTTRQFWFVTPPEIGPDVPYTFGLIGDLGQSFDSNKTLSHYELNPRKGQTVLFVGDLSYADNYPNHDNIRWDSWGRFTERSVAYQPWIWTAGNHENHFAPEIGETVPFKPYTHRYHVPYKASQSTSPFWYSIKRASAHIIVLASYSAYGKYTPQYKWLEKELPKVNRTETPWLIVLMHSPWYNSYNYHYMEGETMRVMYEPWFVQYKVDVVFAGHVHAYERSERVSNVAYNIVNGLCAPVNDKSAPVYITIGDGGTLEGLATNMTEPQPKYSAFREASFGHAIFDITNRTHAHYSWHRNQDGVAVEADSLWSFNRYWHPVDDSTAHVSH val_WT_idx003082 val +oxacillin CC1=C(C)C(=O)C(C)=C(C)C1=O MLRTCYVLCSQAGPPSRGWQSLSFDGGAFHLKGTGELTRALLVLRLCAWPPLVTHGLLLQAWSRRLLGSRLSGAFLRASVYGQFVAGETAEEVKGCVQQLRTLSLRPLLAVPTEEEPDSAAKSGEAWYEGNLGAMLRCVDLSRGLLEPPSLAEASLMQLKVTALTSTRLCKELASWVRRPGASLELSPERLAEAMDSGQNLQVSCLNAEQNQHLRASLSRLHRVAQYARAQHVRLLVDAEYTSLNPALSLLVAALAVRWNSPGEGGPWVWNTYQACLKDTFERLGRDAEAAHRAGLAFGVKLVRGAYLDKERAVAQLHGMEDPTQPDYEATSQSYSRCLELMLTHVARHGPMCHLMVASHNEESVRQATKRMWELGIPLDGTVCFGQLLGMCDHVSLALGQAGYVVYKSIPYGSLEEVIPYLIRRAQENRSVLQGARREQELLSQELWRRLLPGCRRIPH val_WT_idx007826 val +nadh C[C@@H](N)C(=O)O MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYNQSWGAAEDVAQLVDEAFQRYHGAARESKL val_MD_idx004588 val +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=C([O-])[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O MLNRLLVTGAAGGVGSAIRPHLGTLAHEVRLSDIVDLGAAEAHEEIVACDLADAQAVHDLVKDCDGIIHLGGVSVERPWNDILQANIIGAYNLYEAARNLGKPRIVFASSNHTIGYYPRTTRIDTEVPRRPDSLYGLSKCFGEDLASLYYHKFDIETACVRIGSCFPKPKDARMMATWLSVDDFMRLMKRAFVAPKLGCTVVYGASANTESWWDNDKSAFLGWVPQDSSEIWREEIEQQAGEIDPDDPAVIYQGGKFVAAGHPDDAE val_MD_idx002662 val +putrescine N[C@@H](CC(=O)O)C(=O)O MNTDVRIEKDFLGEKEIPKDAYYGVQTIRATENFPITGYRIHPELIKSLGIVKKSAALANMEVGLLDKEVGQYIVKAADEVIEGKWNDQFIVDPIQGGAGTSINMNANEVIANRALELMGEEKGNYSKISPNSHVNMSQSTNDAFPTATHIAVLSLLNQLIETTKYMQQEFMKKADEFAGVIKMGRTHLQDAVPILLGQEFEAYARVIARDIERIANTRNNLYDINMGATAVGTGLNADPEYISIVTEHLAKFSGHPLRSAQHLVDATQNTDCYTEVSSALKVCMINMSKIANDLRLMASGPRAGLSEIVLPARQPGSSIMPGKVNPVMPEVMNQVAFQVFGNDLTITSASEAGQFELNVMEPVLFFNLIQSISIMTNVFKSFTENCLKGIKANEERMKEYVEKSIGIITAINPHVGYETAAKLAREAYLTGESIRELCIKYGVLTEEQLNEILNPYEMTHPGIAGRK val_WT_idx013181 val +d-fructose 1-phosphate N[C@@H](CCS)C(=O)O MNVYRGVHELIGHTPIVEITRFSLPEGVRLFAKLEFYNPGGSVKDRLGRELIEDALEKGLVTEGGTIIEPTAGNTGIGLALAALQHDLRVIVCVPEKFSIEKQELMKALGATVVHTPTEQGMTGAIAKAKELVNEIPNSYSPSQFANEANPRAYFKTLGPELWSALNGEINIFVAGAGTGGTFMGTASYLKEKNIDIKTVIVEPEGSILNGGKAGSHETRGIGLEFIPPFLKTSYFDEIHTISDRNAFLRVKELAQKEGLLVGSSSGAAFHASLLEAEKAAPGTNIVTIFPDSSERYLSKDIYKGWE val_MD_idx008241 val +xanthine O=C(O)C(=O)Cc1ccccc1 MAESSEPPVVLLHRPPSLTFMDEILTREFRTLITDTSSSESLPSFFPRHASSARAFVISGRLPVTDELLSHLPSLQILVCTSVGIDHIDLAACKRRGIVITNAGNAFSDDVADCAVGLLISVLRRIPAADRYVRSGNWAKFGDFQLGSKVSGKRVGIVGLGSIGSFVAKRLESFGCVISYNSRSQKQSSPYRYYSDILSLAENNDVLVLCCSLTDETHHIVNREVMELLGKDGVVINVGRGKLIDEKEMVKCLVDGVIGGAGLDVFENEPAVPQELFGLDNVVLSPHFAVATPGSLDNVAQIALANLKAFFSNRPLLSPVQLD val_WT_idx005242 val +3-methylsalicylate CSCC[C@H](N)C(=O)N1CCC[C@H]1C(O)=N[C@@H](C)C(=O)O MTLLASLRDWLKAQQLDAVLLSSRQNKQPHLGISTGSGYVVISRESAHILVDSRYYVEVEARAQGYQLHLLDATNTLTTIVNQIIADEQLQTLGFEGQQVSWETAHRWQSELNAKLVSATPDVLRQIKTPEEVEKIRLACGIADRGAEHIRRFIQAGMSEREIAAELEWFMRQQGAEKASFDTIVASGWRGALPHGKASDKIVAAGEFVTLDFGALYQGYCSDMTRTLLVNGEGVSAESHLLFNVYQIVLQAQLAAISAIRPGVRCQQVDDAARRVITEAGYGDYFGHNTGHAIGIEVHEDPRFSPRDTTTLQPGMLLTVEPGIYLPGQGGVRIEDVVLVTPQGAEVLYAMPKTVLLTGEA val_WT_idx011480 val +nadph N[C@H](Cc1ccccc1)C(=O)O MAKIVVIGAGVAGLTTALQLLRKGHEVTIVSEFTPGDLSIGYTSPWAGANWLTFYDGGKLADYDAVSYPILRELARSSPEAGIRLISQRSHVLKRDLPKLEVAMSAICQRNPWFKNTVDSFEIIEDRSRIVHDDVAYLVEFRSVCIHTGVYLNWLMSQCLSLGATVVKRRVNHIKDANLLHSSGSRPDVIVNCSGLFARFLGGVEDKKMYPIRGQVVLVRNSLPFMASFSSTPEKENEDEALYIMTRFDGTSIIGGCYQPNNWSSEPDPSLTHRILSRALDRFPELTKDGPLDIVRECVGHRPGREGGPRVELEKIPGVGFVVHNYGAAGAGYQSSYGMADEAVSYVERALTRPNL val_MD_idx004535 val +l-tyrosine OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O MDNLLRHLKISKEQITPVVLVVGDPGRVDKIKVVCDSYVDLAYNREYKSVECHYKGQKFLCVSHGVGSAGCAICFEELCQNGAKVIIRAGSCGSLQPDLIKRGDICICNAAVREDRVSHLLIHGDFPAVGDFDVYDTLNKCAQELNVPVFNGISVSSDMYYPNKIIPSRLEDYSKANAAVVEMELATLMVIGTLRKVKTGGILIVDGCPFKWDEGDFDNNLVPHQLENMIKIALGACAKLATKYA val_MD_idx005461 val +atp Nc1c(S(=O)(=O)[O-])cc(Nc2cccc(S(=O)(=O)CCOS(=O)(=O)[O-])c2)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+] MRLSLFVVSVAVLVGSSSHVNAAKLGARQTRTTPLLTNFPGQAPLPTLTQHTTESGANDTILPLNNIQGDILVGMKKQKERFVFFQVNDATSFKTALKTYVPERITSAAILISDPSQQPLAFVNLGFSNTGLQALGITDDLGDAQFPDGQFADAANLGDDLSQWVAPFTGTTIHGVFLIGSDQDDFLDQFTDDISSTFGSSITQVQALSGSARPGDQAGHEHFGFLDGISQPSVTGWETTVFPGQAVVPPGIILTGRDGDTGTRPSWALDGSFMAFRHFQQKVPEFNAYTLANAIPANSAGNLTQQEGAEFLGARMFGRWKSGAPIDLAPTADDPALGADPQRNNNFDYSDTLTDETRCPFGAHVRKTNPRQDLGGPVDTFHAMRSSIPYGPETSDAELASGVTAQDRGLLFVEYQSIIGNGFRFQQINWANNANFPFSKPITPGIEPIIGQTTPRTVGGLDPLNQNETFTVPLFVIPKGGEYFFLPSISALTATIAA val_WT_idx006433 val +nadp+ N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MADLKQLMDNEVLMAFTSYATIILAKMMFLSSATAFQRLTNKVFANPEDCAGFGKGENAKKFLRTDEKVERVRRAHLNDLENIVPFLGIGLLYSLSGPDLSTALIHFRIFVGARIYHTIAYLTPLPQPNRGLAFFVGYGVTLSMAYRLLRSRLYL val_WT_idx002355 val +d-tryptophan CC(C)CC(N=C(O)C(Cc1ccccc1)N=C(O)CN=C(O)CN=C(O)C(N)Cc1ccc(O)cc1)C(=N)O MRLFLLALLATLAVTQALVKEEIQAKEYLENLNKELAKRTNVETEAAWAYGSNITDENEKKKNEISAELAKFMKEVASDTTKFQWRSYQSEDLKRQFKALTKLGYAALPEDDYAELLDTLSAMESNFAKVKVCDYKDSTKCDLALDPEIEEVISKSRDHEELAYYWREFYDKAGTAVRSQFERYVELNTKAAKLNNFTSGAEAWLDEYEDDTFEQQLEDIFADIRPLYQQIHGYVRFRLRKHYGDAVVSETGPIPMHLLGNMWAQQWSEIADIVSPFPEKPLVDVSAEMEKQGYTPLKMFQMGDDFFTSMNLTKLPQDFWDKSIIEKPTDGRDLVCHASAWDFYLTDDVRIKQCTRVTQDQLFTVHHELGHIQYFLQYQHQPFVYRTGANPGFHEAVGDVLSLSVSTPKHLEKIGLLKDYVRDDEARINQLFLTALDKIVFLPFAFTMDKYRWSLFRGEVDKANWNCAFWKLRDEYSGIEPPVVRSEKDFDAPAKYHISADVEYLRYLVSFIIQFQFYKSACIKAGQYDPDNVELPLDNCDIYGSAAAGAAFHNMLSMGASKPWPDALEAFNGERIMSGKAIAEYFEPLRVWLEAENIKNNVHIGWTTSNKCVSS val_WT_idx003399 val +carnosine O=Cc1ccccc1 MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPWQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNNSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP val_WT_idx004775 val +nadp+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MVTRIVILGGGPAGYEAALVAATSHPETTQVTVIDCDGIGGAAVLDDCVPSKTFIASTGLRTELRRAPHLGFHIDFDDAKISLPQIHARVKTLAAAQSADITAQLLSMGVQVIAGRGELIDSTPGLARHRIKATAADGSTSEHEADVVLVATGASPRILPSAQPDGERILTWRQLYDLDALPDHLIVVGSGVTGAEFVDAYTELGVPVTVVASQDHVLPYEDADAALVLEESFAERGVRLFKNARAASVTRTGAGVLVTMTDGRTVEGSHALMTIGSVPNTSGLGLERVGIQLGRGNYLTVDRVSRTLATGIYAAGDCTGLLPLASVAAMQGRIAMYHALGEGVSPIRLRTVAATVFTRPEIAAVGVPQSVIDAGSVAARTIMLPLRTNARAKMSEMRHGFVKIFCRRSTGVVIGGVVVAPIASELILPIAVAVQNRITVNELAQTLAVYPSLSGSITEAARRLMAHDDLDCTAAQDAAEQLALVPHHLPTSN val_WT_idx001956 val +2-methylmalonyl-coa O=C(O)CCC(=O)c1ccccc1C(=O)O MLTEQPNWLMQRAQLTPERIALIYEDQTVTFAELFAASKRMAEQLAAHSVRKGDTAAILLQNRAEMVYAVHACFLLGVKAVLLNTKLSTHERLFQLEDSGSGFLLTDSSFEKKEYEHIVQTIDVDELMKEAAEEIEIEAYMQMDATATLMYASGTTGKPKGVQQTFGNHYFSAVSSALNLGITEQDRWLIALPLFHISGLSALFKSVIYGMTVVLHQRFSVSDVLHSINRHEVTMISAVQTMLASLLEETNRCPESIRCILLGGGPAPLPLLEECREKGFPVFQSYGMTETCSQIVTLSPEFSMEKLGSAGKPLFSCEIKIERDGQVCEPYEHGEIMVKGPNVMKSYFNRESANEASFQNGWLKTGDLGYLDNEGFLYVLDRRSDLIISGGENIYPAEVESVLLSHPAVAEAGVSGAEDKKWGKVPHAYLVLHKPVSAGELTDYCKERLAKYKIPAKFFVLDRLPRNASNKLLRNQLKDARKGELL val_MD_idx009176 val +glutarate N=C(N)NCCC[C@@H](N)C(=O)O MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYEQSWGAAEDVAQLVDEAFQRYHGAARESKL val_MD_idx004572 val +l-malate CCCC(=O)C(=O)[O-] MSYTVGTYLAERLVQIGLKHHFAVAGDYNLVLLDNLLLNKNMEQVYCCNELNCGFSAEGYARAKGAAAAVVTYSVGALSAFDAIGGAYAENLPVILISGAPNNNDHAAGHVLHHALGKTDYHYQLEMAKNITAAAEAIYTPEEAPAKIDHVIKTALREKKPVYLEIACNIASMPCAAPGPASALFNDEASDEASLNAAVEETLKFIANRDKVAVLVGSKLRAAGAEEAAVKFADALGGAVATMAAAKSFFPEENPHYIGTSWGEVSYPGVEKTMKEADAVIALAPVFNDYSTTGWTDIPDPKKLVLAEPRSVVVNGIRFPSVHLKDYLTRLAQKVSKKTGALDFFKSLNAGELKKAAPADPSAPLVNAEIARQVEALLTPNTTVIAETGDSWFNAQRMKLPNGARVEYEMQWGHIGWSVPAAFGYAVGAPERRNILMVGDGSFQLTAQEVAQMVRLKLPVIIFLINNYGYTAEVMFHDGPYNNIKNWDYAGLMEVFNGNGGYDSGAGKGLKAKTGGELAEAIKVALANTDGPTLIECFIGREDCTEELVKWGKRVAAANSRKPVNKLL val_MD_idx002022 val +paraoxon Cc1ccc(O)cc1CCC1C(=O)CC[C@]2(C)C(O)CC[C@@H]12 MTSIQQRDAQSVLAAIDNLLPEIRDRAQATEDLRRLPDETVKALDDVGFFTLLQPQQWGGLQCDPALFFEATRRLASVCGSTGWVSSIVGVHNWHLALFDQRAQEEVWGEDPSTRISSSYAPMGAGVVVDGGYLVNGSWNWSSGCDHASWTFVGGPVIKDGRPVDFGSFLIPRSEYEIKDVWYVVGLRGTGSNTLVVKDVFVPRHRFLSYKAMNDHTAGGLATNSAPVYKMPWGTMHPTTISAPIVGMAYGAYAAHVEHQGKRVRAAFAGEKAKDDPFAKVRIAEAASDIDAAWRQLIGNVSDEYALLAAGKEIPFELRARARRDQVRATGRSIASIDRLFEASGATALSNEAPIQRFWRDAHAGRVHAANDPERAYVIFGNHEFGLPPGDTMV val_WT_idx006830 val +cefotaxime Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O MVVKAAGLVIYRKLAGKIEFLLLQASYPPHHWTPPMGHVDPGEDEWQAAIRETKEEANITKEQLTIHEDCHETLFYEAKGKPKSVKYWLAKLNNPDDVQLSHEHQNWKWCELEDAIKIADYAEMGSLLRKFSAFLAGF val_MD_idx007660 val +nadph OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MIASHLLAYFFTELNHDQVQKVDQYLYHMRLSDETLLEISKRFRKEMEKGLGATTHPTAAVKMLPTFVRSTPDGTEHGEFLALDLGGTNFRVLWVKVTDNGLQKVEMENQIYAIPEDIMRGSGTQLFDHIAECLANFMDKLQIKDKKLPLGFTFSFPCHQTKLDESFLVSWTKGFKSSGVEGRDVVALIRKAIQRRGDFDIDIVAVVNDTVGTMMTCGYDDHNCEIGLIVGTGSNACYMEEMRHIDMVEGDEGRMCINMEWGAFGDDGSLNDIRTEFDQEIDMGSLNPGKQLFEKMISGMYMGELVRLILVKMAKEELLFGGKLSPELLNTGRFETKDISDIEGEKDGIRKAREVLMRLGLDPTQEDCVATHRICQIVSTRSASLCAATLAAVLQRIKENKGEERLRSTIGVDGSVYKKHPHFAKRLHKTVRRLVPGCDVRFLRSEDGSGKGAAMVTAVAYRLADQHRARQKTLEHLQLSHDQLLEVKRRMKVEMERGLSKETHASAPVKMLPTYVCATPDGTEKGDFLALDLGGTNFRVLLVRVRNGKWGGVEMHNKIYAIPQEVMHGTGDELFDHIVQCIADFLEYMGMKGVSLPLGFTFSFPCQQNSLDESILLKWTKGFKASGCEGEDVVTLLKEAIHRREEFDLDVVAVVNATVGTMMTCGFEDPHCEVGLIVGTGSNACYMEEMRNVELVEGEEGRMCVNMEWGAFGDNGCLDDFRTEFDVAVDELSLNPGKQRFEKMISGMYLGEIVRNILIDFTKRGLLFRGRISERLKTRGIFETKFLSQIESDCLALLQVRAILQHLGLESTCDDSIIVKEVCTVVARRAAQLCGAGMAAVVDRIRENRGLDALKVTVGVDGTLYKLHPHFAKVMHETVKDLAPKCDVSFLQSEDGSGKGAALITAVACRIREAGQR val_MD_idx001317 val +piperacillin Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2OC(O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O MESQEPTESSQNGKQYIISEELISEGKWVKLEKTTYMDPTGKTRTWESVKRTTRKEQTADGVAVIPVLQRTLHYECIVLVKQFRPPMGGYCIEFPAGLIDDGETPEAAALRELEEETGYKGDIAECSPAVCMDPGLSNCTIHIVTVTINGDDAENARPKPKPGNGEFVEVISLPKNDLLQRLDALVAEEHLTVDARVYSYALALKHANAKPFEVPFLKF val_MD_idx007599 val +pyruvate N[C@@H](CCC=O)C(=O)O MSRLLSRQHLAAVRRSAPFACVSRWLHTPSFATVSPQEVSGSSPAEVQNFVQGSWTASANWNWIVDPLNGDKFIKVAEVQGTEIKSFMESLSKCPKHGLHNPLKAPERYLMYGDISAKAAHMLGQPTVLDFFAKLIQRVSPKSYQQALAEVQVSQKFLENFCGDQVRFLARSFAVPGNHLGQRSNGYRWPYGPVAIITPFNFPLEIPLLQLMGALYMGNKPVLKVDSKVSIVMEQMIRLLHDCGLPAEDMDFINSDGAVMNKLLLEANPKMTLFTGSSRVAEKLAADLKGRVKLEDAGFDWKILGPDVQEVDYVAWVCDQDAYACSGQKCSAQSVLFMHKNWSSSGLLEKMKKLSERRKLEDLTIGPVLTVTTEAMIEHMNNLLKIRGSKVLFGGEPLANHSIPKIYGAMKPTAVFVPLEEILKSGNFELVTKEIFGPFQVVTEYSEDQLELVLEACERMNAHLTAAIVSNDPLFLQDVLGRSVNGTTYAGIRARTTGAPQNHWAGPAGDPRGAGIGTPEAIKLVWSCHREIIYDVGPVPESWALPSAT val_MD_idx004090 val +3-deoxy-d-manno-octulosonate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MKKYRVQPDGRFELKRFDPDDTSAFEGGKQAALEALAVLNRRLEKLQELLYAEGQHKVLVVLQAMDAGGKDGTIRVVFDGVNPSGVRVASFGVPTEQELARDYLWRVHQQVPRKGELVIFDRSHYEDVLVVRVKNLVPQQVWQKRYRHIREFERMLADEGTTILKFFLHISKDEQRQRLQERLDNPEKRWKFRMGDLEDRRLWDRYQEAYEAAIRETSTEYAPWYVIPANKNWYRNWLVSHILVETLEGLAMQYPQPETASEKIVIE val_MD_idx006351 val +5alpha-androstane-3alpha-ol-17-one Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MEEKLKKTKIIFVVGGPGSGKGTQCEKIVQKYGYTHLSTGDLLRSEVSSGSARGKKLSEIMEKGQLVPLETVLDMLRDAMVAKVNTSKGFLIDGYPREVQQGEEFERRIGQPTLLLYVDAGPETMTQRLLKRGETSGRVDDNEETIKKALETYYKATEPVIAFYEKRGIVRKVNAEGSVDSVFSQVCTHLDALK val_MD_idx001551 val +1-butanol N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MAAKPVLYYFNGRGKMESIRWLLAAAGVEFEEVFLETREQYEKLLQSGILMFQQVPMVEIDGMKLVQTRAILNYIAGKYNLYGKDLKERALIDMYVGGTDDLMGFLLSFPALSAEDKVKQCAFVVEKATSRYFPAYEKVLKDHGQDFLVGNRLSWADIHLLEAILMVEEKKSDALSGFPLLQAFKKRISSIPTIKKFLAPGSKRKPISDDKYVETVRRVLRMYYDVKPH val_MD_idx001167 val +l-malate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MYRTHYSSEITEELNGQKVKVAGWVWEVKDLGGIKFLWIRDRDGIVQITAPKKKVDPELFKLIPKLRSEDVVAVEGVVNFTPKAPLGFEILPEKIVVLNRAETPLPLDPTGKVKAELDTRLDNRFMDLRRPEVMAIFKIRSSVFKAVRDFFHENGFIEIHTPKIIATATEGGTELFPMKYFEEDAFLAQSPQLYKQIMMASGLDRVYEIAPIFRAEEHNTTRHLNEAWSIDSEMAFIEDEEEVMSFLERLVAHAINYVREHNAKELDILNFELEEPKLPFPRVSYDKALEILGDLGKEIPWGEDIDTEGERLLGKYMMENENAPLYFLYQYPSEAKPFYIMKYDNKPEICRAFDLEYRGVEISSGGQREHRHDILVEQIKEKGLNPESFEFYLKAFRYGMPPHGGFGLGAERLIKQMLDLPNIREVILFPRDRRRLTP val_MD_idx002399 val +4-hydroxybenzoyl-coa CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)Cc1cc([O-])cc([O-])c1 MTTVLPPLEDTDGLWAALTEAAASVEKLLATLPEHGARSSAERAEIAAAHDAARALRVRFLDTHADAVYDRLTDHRRVHLRLAELVEAAATAFPGLVPTQQQLAVERSLPQAAKEGHEIDQGIFLRAVLRSPLAGPHLLDAMLRPTPRALELLPEFVRTGEVEMEAVHLERRDGVARLTMCRDDRLNAEDGQQVDDMETAVDLALLDPGVRVGLLRGGVMSHPRYRGKRVFSAGINLKYLSQGGISLVDFLMRRELGYIHKLVRGVLTNDDRPGWWHSPRIEKPWVAAVDGFAIGGGAQLLLVFDRVLASSDAYFSLPAAKEGIIPGAANLRLGRFAGPRVSRQVILEGRRIWAKEPEARLLVDEVVEPDELDAAIERSLTRLDGDAVLANRRMLNLADESPDGFRAYMAEFALMQALRLYGHDVIDKVGRFGGRPPA val_WT_idx006638 val +2-phospho-d-glycerate NCC[C@H](O)C(O)=N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O MNIKPASEASLKDWLELRNKLWSDSEASHLQEMHQLLAEKYALQLLAYSDHQAIAMLEASIRFEYVNGTETSPVGFLEGIYVLPAHRRSGVATMLIRQAEVWAKQFSCTEFASDAALDNVISHAMHRSLGFQETEKVVYFSKKID val_WT_idx008447 val +no O=C1C[C@@](O)(C(=O)[O-])C[C@@H](O)[C@@H]1O MPRTLANAPIMILNGPNLNLLGQRQPEIYGSDTLADVEALCVKAAATHGGTVDFRQSNHEGELVDWIHEARMDHCGIVINPGAYSHTSVAILDALNTCDGLPVIEVHISNIHKREAFRHHSYVSLRADGVIAGCGVQGYVFGVERVAALAGEGTARA val_WT_idx012930 val +alanine COc1ccc(CO)cc1O ALLTDPSQLRGDRTYDYVIVGAGNAGNVIAERISAGPHPKSVLVLEAGVSDEGVLAAQVPFLGPTLTPGTFRRTPFDWNYTVAPQEGLDGRTFPFPRGKMLGGCSSVNYMVHHFGSSEDYNKLARDSGDNGWSWSSIKKYIFKHEKIVPPADNSDTDGKFLPQFHGTGGTVSVSLPGNSQSIDAKVIATTDELPEFPFNPDQGHGNGQVLGMGWTQNSIGEGARSSSSTTYLKEALKRPHVDVLINAHVTKLVTTRKKRGRPVFDKVQFASGPGAPVTTVTARREIILSAGAFGTPQILLLSGIGPKTDLDVLGIPTVIHNPSVGQNLSDHVLLPNIFNVRGQDTLDQIIRGDPNVVPGVLDQWTTSRSGPLANGVTNNLGFFRLPANSSIFNSVSDPATGPTASHWEMIVINFYLNPFGPPIPPAGTFMTLISALISPTSRGFVRLASADPFTAPIIDPKFLTTQFDIFALREAVRATKRFVTASVWNDYVISPWGGLAQTSDEGIDAYVRQQSTTVYHPVGTAAISPRGANYGVVDPDLKLKGAEGVRIADASVWPFLPNAHTQGPVYLLAERAADLILGRA val_WT_idx006179 val +nadph O=C(O)CCC(=O)C(=O)O MKPLSWSEAFGKGAGRIQASTIAELLKLTQRPGILSFAGGLPAPELFPKEEAAEAAARILREKGEVALQYSPTEGYAPLRAFVAEWIGVRPEEVLITTGSQQALDLVGKVFLDEGSPVLLEAPSYMGAIQAFRLQGPRFLTVPAGEEGPDLDALEEVLKRERPRFLYLIPSFQNPTGGLTPLPARKRLLQMVMERGLVVVEDDAYRELYFGEARLPSLFELAREAGYPGVIYLGSFSKVLSPGLRVAFAVAHPEALQKLVQAKQGADLHTPMLNQMLVHELLKEGFSERLERVRRVYREKAQAMLHALDREVPKEVRYTRPKGGMFVWMELPKGLSAEGLFRRALEENVAFVPGGPFFANGGGENTLRLSYATLDREGIAEGVRRLGRALKGLLALV val_MD_idx001299 val +benzylamine O=C=O MSPQTETKASVGFQAGVKDYKLTYYTPEYETKDTDILAAFRVTPQPGVPPEEAGAAVAAESSTGTWTTVWTDGLTSLDRYKGRCYHIEPVVGEENQYIAYVAYPLDLFEEGSVTNMFTSIVGNVFGFKALRALRLEDLRIPTTYSKTFQGPPHGIQVERDKLNKYGRPLLGCTIKPKLGLSAKNYGRACYECLRGGLDFTKDDENVNSQPFMRWRDRFVFCAEAIYKSQAETGEIKGHYLNATAGTCEEMMKRAIFARELGVPIVMHDYLTGGFTANTSLAHYCRDNGLLLHIHRAMHAVIDRQKNHGMHFRVLAKALRMSGGDHIHAGTVVGKLEGEREMTLGFVDLLRDDFIEKDRARGIFFTQDWVSMPGVIPVASGGIHVWHMPALTEIFGDDSVLQFGGGTLGHPWGNAPGAAANRVALEACVQARNEGRDLAREGNEIIRSACKWSPELAAACEIWK val_WT_idx012682 val +l-ornithine CC(=O)C(=O)[O-] MATTAAAAAATLSAAATAKTGRKNHQRHHVLPARGRVGAAAVRCSAVSPVTPPSPAPPATPLRPWGPAEPRKGADILVEALERCGVSDVFAYPGGASMEIHQALTRSPVITNHLFRHEQGEAFAASGYARASGRVGVCVATSGPGATNLVSALADALLDSVPMVAITGQVPRRMIGTDAFQETPIVEVTRSITKHNYLVLDVEDIPRVIQEAFFLASSGRPGPVLVDIPKDIQQQMAVPVWDTSMNLPGYIARLPKPPATELLEQVLRLVGESRRPILYVGGGCSASGDELRRFVELTGIPVTTTLMGLGNFPSDDPLSLRMLGMHGTVYANYAVDKADLLLAFGVRFDDRVTGKIEAFASRAKIVHIDIDPAEIGKNKQPHVSICADVKLALQGLNALLDQSTTKTSSDFSAWHNELDQQKREFPLGYKTFGEEIPPQYAIQVLDELTKGEAIIATGVGQHQMWAAQYYTYKRPRQWLSSAGLGAMGFGLPAAAGASVANPGVTVVDIDGDGSFLMNIQELALIRIENLPVKVMVLNNQHLGMVVQWEDRFYKANRAHTYLGNPECESEIYPDFVTIAKGFNIPAVRVTKKSEVRAAIKKMLDTPGPYLLDIIVPHQEHVLPMIPNGGAFKDMILDGDGRTVY val_MD_idx004955 val +2-amino-p-cresol O=C(CO)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O MTIIHNPKWWKEATVYQIYPASFKDSNNDGWGDLAGITSKLDYVKELGVDAIWVCPFYDSPQEDMGYDIANYEKVWPRYGTNEDCFQMIEEAHKRGIKVIVDLVINHCSEEHEWFKESRSSKANPKRDWFFWRPPKGYDEKGNPIPPNNWRSFFGGSAWRYDEKTGEFFLHVFALGQPDFNWENEECRKAIYDSSVGYWLRHNVDGFRIDVGSMYSKVEGLPDAPITDPTVPYQKGTEFFINGPRIHEYHKEMHNYMLSQVPEGKEIMTVGEVGIGNEDDFRVYTSAKEGELNMMFNFKHTSVGENPKCKYELIPFTLKDFKLALAESFLFIENTDCWSTIYLENHDQPRSVSRFGSDSPKWREISSKMLATLIISLTGTVFIYQGQELGMPNFKNRKIEQIKCVEGTGTYAAIKRDYGEDSEKMKKFFEALALISRDHGRTPFPWSADEPSAGFSKDAKPWIDMNESFRDGINAEAELKDKNSVFFFWKKALQVRKEHKDILVYGHNFQFIDLDNDKLFMFTKDTDNKKMFAVFNFSSDNTDFSVPDNEASYTMFFGNYANSNGDSRTLQPWEGRLYLLK val_WT_idx010987 val +n(omega)-methyl-l-arginine O=N[O-] MTKFKLLLAGSLVAIVSMGLLASNINEREKERVALNKTAHSQGIEGKAMSEEWARYYPRQFDSWKKTKESDNITDMLKEKPALVVAWAGYPFSKDYNAPRGHYYALQDNINTLRTGAPVDGKTGPLPSACWTCKSPDVPRIIEQDGELEYFTGKWAKYGDEIVNTIGCYNCHDDKSAELKSKVPYLDRGLSAAGFKTFAESTHQEKRSLVCAQCHVEYYFKKTEWKDDKGVDKTAMVVTLPWSKGISTEQMEAYYDEINFADWTHGISKTPMLKAQHPDWELYKTGIHGQKGVSCADCHMPYTQEGAVKYSDHKVGNPLDNMDKSCMNCHRESEQKLKDIVKQKFERKEFLQDIAFDNIGKAHLETGKAMELGATDAELKEIRTHIRHAQWRADMAIAGHGSFFHAPEEVLRLLASGNEEAQKARIKLVKVLAKYGAIDYVAPDFETKEKAQKLAKVDMEAFIAEKLKFKQTLEQEWKKQAIAKGRLNPESLKGVDEKSSYYDKTKK val_WT_idx007906 val +dimethylallyl diphosphate N[C@@H](CC(=O)O)C(=O)O MKKVVLLTCTIIVGGQWGDEGKGKIISYICDKDKPSIIARGGVGPNAGHTVNIGGKSYGIRMIPTGFPYKEAKLAIGAGVLVDPEVLLKEVEMLKDFNVKERLIVDYRCGIIEEKHKIMDRKDEHLAKEIGTTGSGCGPANVDRVLRILKQAKDIEELKEFLGDVSEEVNNALDRGENVLIEGTQGTLLSLYYGTYPYVTSKDTTASSFAADVGIGPTKVDEVIVVFKTFPTRVGAGPFPTEMSLEEAESLGIVEYGTVTGRRRRVGYFDFELARKACRLNGATQIALTGLDKYDKECYGVTEYNKLSEKAKEFINKIEEVTGVPVTIISTGPEMHQTIDLRNEL val_WT_idx014139 val +1-chloro-2,4-dinitrobenzene N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MGSLSLSSVGLTMVCAPVMGESVDQVVEEMHKAKAQGADVVEVRLDCIKQFQAHQDLEIILKSKPLPVIIVYRPKCEGGLYEGDETARLEALRSALKLGADYVDFELKVAAELMSKQNKLHCGGTKVIVSCFLDGVTPSKEELSNLATHMKATGADIIKIVTSASNITELAGLFHLLSYSQMPVVAYAVGERGLISQLLSPKFGSTLVYGSIEGMAVPGLPTLESLRKTYKVEHINSDTTVFGLISKPVGHSKGPILHNPTLRHMNFNGLYVPMFVDNLKEFFEVYSTPDFAGFSVGFPYKEAVIQFCDEVHPLAQTIGAVNTIVRRPSDGKLIGYNTDCEASVTAMEDALQECRCINGEKSLVSPLAGKEFVLVGAGGAGRALAFGAKTRGARIIIFDIDFERAKMLAHAVSGEARPFGDLPYFQPEKGSILANATPIGMHPNKDRIPVSEASLGVFQLVFDAVYTPRKTTLLKEAEAAGAITVSGVEMFLRQAIGQFNLFTGGEAPKEFMREIVLAKF val_WT_idx005336 val +mg2+ O=C(O)CC(=O)C(=O)O MALLTAAARLLGTKNASCLVLAARHASASSTNLKDILADLIPKEQARIKTFRQQHGKTVVGQITVDMMYGGMRGMKGLVYETSVLDPDEGIRFRGFSIPECQKLLPKAKGGEEPLPEGLFWLLVTGHIPTEEQVSWLSKEWAKRAALPSHVVTMLDNFPTNLHPMSQLSAAVTALNSESNFARAYAQGISRTKYWELIYEDSMDLIAKLPCVAAKIYRNLYREGSGIGAIDSNLDWSHNFTNMLGYTDHQFTELTRLYLTIHSDHEGGNVSAHTSHLVGSALSDPYLSFAAAMNGLAGPLHGLANQEVLVWLTQLQKEVGKDVSDEKLRDYIWNTLNSGRVVPGYGHAVLRKTDPRYTCQREFALKHLPNDPMFKLVAQLYKIVPNVLLEQGKAKNPWPNVDAHSGVLLQYYGMTEMNYYTVLFGVSRALGVLAQLIWSRALGFPLERPKSMSTEGLMKFVDSKSG val_WT_idx008571 val +syringaldazine O=CC(O)CO MASRLLLNNGAKMPILGLGTWKSPPGQVTEAVKVAIDVGYRHIDCAHVYQNENEVGVAIQEKLREQVVKREELFIVSKLWCTYHEKGLVKGACQKTLSDLKLDYLDLYLIHWPTGFKPGKEFFPLDESGNVVPSDTNILDTWAAMEELVDEGLVKAIGISNFNHLQVEMILNKPGLKYKPAVNQIECHPYLTQEKLIQYCQSKGIVVTAYSPLSPDRPWAKPEDPSLLEDPRIKAIAAKHNKTTAQVLIRFPMQRNLVVIPKSVTPERIAENFKVFDFELSSQDMTTLLSYNRNWRVCALLSCTSHKDYPFHEEF val_MD_idx002712 val +h2o2 N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MTVQMEYEKDVKVAALDGKKIAVIGYGSQGHAHAQNLRDSGRDVIIGVRPGKKFDKAKEDGFDTYTVAEATKLADVIMILAPDEIQQELYEAEIAPNLEAGNAVGFAHGFNIHFEFIKVPADVDVFMCAPKGPGHLVRRTYEEGFGVPALYAVYQDATGNAKNIAMDWCKGVGAARVGLLETTYKEETEEDLFGEQAVLCGGLTALIEAGFEVLTEAGYAPELAYFEVLHEMKLIVDLIYEGGFKKMRQSISNTAEYGDYVSGPRVITEQVKENMKAVLADIQNGKFANDFVNDYKAGRPKLTAYREQAANLEIEKVGAELRKAMPFVGKNDDDAFKIYN val_MD_idx003211 val +l-alanine Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](C)C(=O)[C@H](O)[C@H]3O)O2)c(=O)nc1O MENKVINFKKIIDSRGSLVAIEENKNIPFSIKRVYYIFDTKGEEPRGFHAHKKLEQVLVCLNGSCRVILDDGNIIQEITLDSPAVGLYVGPAVWREMHDFSSDCVMMVLASDYYDETDYIRQYDNFKKYIAKINLEKEG val_MD_idx008869 val +arachidonate CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MDTTVPTFSLAELQQGLHQDEFRRCLRDKGLFYLTDCGLTDTELKSAKDLVIDFFEHGSEAEKRAVTSPVPTMRRGFTGLESESTAQITNTGSYSDYSMCYSMGTADNLFPSGDFERIWTQYFDRQYTASRAVAREVLRATGTEPDGGVEAFLDYEPLLRFRYFPQVPEHRSAEEQPLRMAPHHDLSMVTLIQQTPCANGFVSLQAEVGGAFTDLPYRPDAVLVFCGAIATLVTGGQVKAPRHHVAAPRRDQIAGSSRTSSVFFLRPNADFTFSIPLAREYGFDVSLDGETATFQDWIGGNYVNIRRTSKA val_MD_idx003816 val +h+ CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSSCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MILSQRRMLSSKQLIENLIRYKFHKTPYTRSSIWPFKRNSAVIILLFIGMKGELRVLLTKRSRTLRSFSGDVSFPGGKADYFQETFESVARREAEEEIGLPHDPEVLHKEFGMKLDNLVMDMPCYLSRTFLSVKPMVCFLYKDKLEKHEDKYKVPLDIRKFFGKLNPGETSSLFSVPLNDLVIHLLPEADEDVKSYQAEYFERKEYKLNWGGIKWLIMHYHFHVANNNEMPWLQTIEDLSSSDEDGVDGGIFRFRDLWGLTCKILFDVSCIANGLMDEKLKGELGHEDLIVGLHDYGNQMQPNGRSEWEIGMINGDRNLKYSDVIPEYYMKHLLECRSLW val_WT_idx003877 val +nadph N=C(O)C[C@@H](N)C(=O)O MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTRDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL val_MD_idx004602 val +nad+ O=P(O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O MFWLRGGAQSCRGGETEDRMQRGMWGVGLARRRLSTSLSALPAAARDFVEEAVRLCRPREVLLCDGSEEEGKELLRGLQDDGVLHPLPKYDNCWLARTDPRDVARVESKTVLVTPEQSDAVPPPPPSGGPPQLGNWMSPNAFQAAVQERFPGCMAGRPLYVIPFSMGPPTSPLAKLGVQVTDSPYVVLSMRIMTRVGPAVLQRLDDDFVRCLHSVGRPLPLTEPLVSSWPCDRSPVLVAHIPSERRIVSFGSGYGGNSLLGKKCFALRIASRMAQQQGWLAEHMLILGVTSPSGEKRYMAAAFPSACGKTNLAMMTPSLPGWRIHCVGDDIAWMKFDDEGRLRAINPERGFFGVAPGTSSRTNPNAMATIARNTIFTNVGLRSDGGVYWDGLDEPTEPGVTYTSWLGKPWKHGDPEPCAHPNSRFCAPADQCPIMDPRWDDPEGVPIDAIIFGGRRPRGVPLVVEAFGWRHGVFMGSAMRSEATAAAEHKGGRLMHDPFAMRPFFGYNAGRYLEHWLSTGLRSNARLPRLFHVNWFLRDNEGRFVWPGFGHNARVLAWIFGRIQGRDTARPTPIGWVPKEGDLDLGGLPGVDYSQLFPMEKGFWEEECRQLREYYGENFGADLPRDVMAELEGLEERVRKM val_WT_idx003985 val +d-histidine O=C=O MSPQTETKAGVGFKAGVKDYKLTYYTPEYETKDTDILAAFRVSPQPGVPPEEAGAAVAAESSTGTWTTVWTDGLTSLDRYKGRCYHIEPVAGEDSQWICYVAYPLDLFEEGSVTNMFTSIVGNVFGFKALRALRLEDLRIPPTYSKTFQGPPHGIQVERDKLNKYGRPLLGCTIKPKLGLSAKNYGRACYECLRGGLDFTKDDENVNSQPFMRWRDRFVFCAEAIYKSQAETGEIKGHYLNATAGTCEEMIKRAVFARELGVPIVMHDYLTGGFTANTTLAHYCRDNGLLLHIHRAMHAVIDRQKNHGMHFRVLAKALRMSGGDHIHSGTVVGKLEGEREVTLGFVDLLRDDFIEKDRARGIFFTQDWVSMPGVIPVASGGIHVWHMPALTEIFGDDSVLQFGGGTLGHPWGNAPGAAANRVALEACVQARNEGRDLAREGNEIIRAACKWSPELAAACEVWK val_WT_idx012702 val +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) COc1cc(/C=C/C=O)ccc1O MDMEQGCKTAHGWAARDASGHLSPYSFSARIQGDADVTIKVLFCGICHTDLHVIKNEWGNAMYPVVPGHEVVGVVTDVGHGVTKFKAGDTVGVGYFVDSCRTCESCSTGHENYCPDLVWTSNGVDHHHHGATTKGGFSDVLVVSQDFVVRVPESLPLDGAAPLLCAGVTVYSPMAQYALNEPGKHLGVVGLGGLGHMAVKFAKAFGMTVTVISSSPGKRDEALGRLGADAFLVSHDAAQMKAAAATLDGIIDTVSAGHQIVPLLALLKPMGQMVVVGAPSTPLELPAYAIITGGKRVAGNGVGSVADCQAMLDFAGEHGVTADIEVVQMDYVNTAIERLEKNDVRYRFVIDVAGSKMEETVA val_MD_idx002640 val +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSSRQPFVRLNDGHCIPALGFGTYKPIEVPKSKSLEAANLAIGVGYRHIDTAYAYQIEEEIGQAIQSNIKAGIVKREDMFITTKLWCTCFQPELVRPSLEKSLKKLQLEHVDLFIMHYPVPMKAGDNDFPLDEQGKLLLDTVDFCATWEALEKCKDAGLVKSIGVSNFNHRQLERILNKPGLKYKPVCNQVECHVYNNQSKLLDYCKSKDIVLVAFGALGTQRYKEWVDQDSPVLLNDPVLCGVAKKNKRSPALIALRYLVQRGVVPLAQSFYESEMKENLQVFEFQLSPEDMKILDGLNKNFRYLPAQFFADHPEYPFSEEY val_WT_idx000562 val +threitol CC(=O)c1ccccc1 MTQRLKDKLAVITGGANGIGRAIAERFAVEGADIAIADLVPAPEAEAAIRNLGRRVLTVKCDVSQPGDVEAFGKQVISTFGRCDILVNNAGIYPLIPFDELTFEQWKKTFEINVDSGFLMAKAFVPGMKRNGWGRIINLTSTTYWLKIEAYTHYISTKAANIGFTRALASDLGKDGITVNAIAPSLVRTATTEASALSAMFDVLPNMLQAIPRLQVPLDLTGAAAFLASDDASFITGQTLAVDGGMVRH val_WT_idx000667 val +nadh Oc1cc(O)c2cc(O)c(-c3cc(O)c(O)c(O)c3)[o+]c2c1 MASIKQIEIEKKKACVIGGTGFVASLLIKQLLEKGYAVNTTVRDLDSANKTSHLIALQSLGELNLFKAELTIEEDFDAPISGCELVFQLATPVNFASQDPENDMIKPAIKGVLNVLKACVRAKEVKRVILTSSAAAVTINELEGTGHVMDETNWSDVEFLNTAKPPTWGYPVSKVLAEKAAWKFAEENNIDLITVIPTLTIGPSLTQDIPSSVAMGMSLLTGNDFLINALKGMQFLSGSISITHVEDICRAHIFVAEKESTSGRYICCAHNTSVPELAKFLSKRYPQYKVPTEFDDFPSKAKLIISSGKLIKEGFSFKHSIAETFDQTVEYLKTQGIK val_WT_idx001642 val +l-tryptophan OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTCIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ val_MD_idx003357 val +nitric oxide CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)Cc3cccs3)[C@H]2SC1 MMRKSLCCALLLGISCSALATPVSEKQLAEVVANTITPLMKAQSVPGMAVAVIYQGKPHYYTFGKADIAANKPVTPQTLFELGSISKTFTGVLGGDAIARGEISLDDAVTRYWPQLTGKQWQGIRMLDLATYTAGGLPLQVPDEVTDNASLLRFYQNWQPQWKPGTTRLYANASIGLFGALAVKPSGMPYEQAMTTRVLKPLKLDHTWINVPKAEEAHYAWGYRDGKAVRVSPGMLDAQAYGVKTNVQDMANWVMANMAPENVADASLKQGIALAQSRYWRIGSMYQGLGWEMLNWPVEANTVVEGSDSKVALAPLPVAEVNPPAPPVKASWVHKTGSTGGFGSYVAFIPEKQIGIVMLANTSYPNPARVEAAYHILEALQ val_WT_idx003500 val +p-nitrophenyl myristate CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCOP(=O)(O)O MLEQVILFTILMGFLISVLLSPILIPFLRRLKFGQSIREEGPKSHQKKSGTPTMGGVMIILSIIVTTIVMTQKFSEISPEMVLLLFVTLGYGLLGFLDDYIKVVMKRNLGLTSKQKLIGQIIIAVVFYAVYHYYNFATDIRIPGTDLSFDLGWAYFILVLFMLVGGSNAVALTDGLDGLLSGTAAIAFGAFAILAWNQSQYDVAIFSVAVVGAVLGFLVFNAHPAKVFMGDTGSLALGGAIVTIAILTKLEILLVIIGGVFVIETLSVILQVISFKTTGKRIFKMSPLHHHYELVGWSEWRVVVTFWAAGLLLAVLGIYIEVWL val_MD_idx006536 val +l-arginine CCCCC(=O)C(=O)O MAPVTIEKFVNQEERHLVSNRSATIPFGEYIFKRLLSIDTKSVFGVPGDFNLSLLEYLYSPSVESAGLRWVGTCNELNAAYAADGYSRYSNKIGCLITTYGVGELSALNGIAGSFAENVKVLHIVGVAKSIDSRSSNFSDRNLHHLVPQLHDSNFKGPNHKVYHDMVKDRVACSVAYLEDIETACDQVDNVIRDIYKYSKPGYIFVPADFADMSVTCDNLVNVPRISQQDCIVYPSENQLSDIINKITSWIYSSKTPAILGDVLTDRYGVSNFLNKLICKTGIWNFSTVMGKSVIDESNPTYMGQYNGKEGLKQVYEHFELCDLVLHFGVDINEINNGHYTFTYKPNAKIIQFHPNYIRLVDTRQGNEQMFKGINFAPILKELYKRIDVSKLSLQYDSNVTQYTNETMRLEDPTNGQSSIITQVHLQKTMPKFLNPGDVVVCETGSFQFSVRDFAFPSQLKYISQGFFLSIGMALPAALGVGIAMQDHSNAHINGGNVKEDYKPRLILFEGDGAAQMTIQELSTILKCNIPLEVIIWNNNGYTIERAIMGPTRSYNDVMSWKWTKLFEAFGDFDGKYTNSTLIQCPSKLALKLEELKNSNKRSGIELLEVKLGELDFPEQLKCWVEAAALKRNKK val_MD_idx007904 val +n-acetyl-d-glucosamine CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS MELIRHTINSFFNERVKKTPNKVAIVFGDDAYTWLELDQISDGIALELLKSDVKKGTHVGIWSLNSPLFMLYFLALAKIGAVTVLINTRCHLSELEDLLDYADVTVLCYGEDSNTLKFLETIEQLDRKRLLLMKKIIAIGKNKKDIPAQCKKKLIEGDDLKLIGNAKKDVFPDDVLGILFTSGTTSAAKGVMLSHFATINIAIETVTQMHWNENDKSCLGIPLFHCFGLSSGFMAGIYAGIEIYLLENYQTIRVLKCVETNQCTIFNGVPTMFMAMIKHPRFKTYNLSLLNSGIIAGSYVNANDYLSICKELKMEKLQMSYGQTEASPSITFSDYEDTILDKSRSVVKMIPHVDLKILVSNQNEIALKGYNTMLGYYKLDEETKKAIDSEGWLHTGDLGYLDADGNLCITGRLKEMIVRGGENISPYEIENQIKNFPYVADVKVIGIEEEVLQEEIAACIVTDGRKKLNETEIREFLSHYLAAYKIPKYFIFLKKFPLNASGKIILAELKDQIKMIINTNKN val_WT_idx013839 val +atp C=C(C)CCOP(=O)(O)OP(=O)(O)O MFPIKKRKAIKNNNINAAQIPKHIAIIMDGNGRWAKQKKMPRIKGHYEGMQTVKKITRYASDLGVKYLTLYAFSTEDWSRPKDEVNYLMKLPGDFLNTFLPELIEKNVKVETIGFIDDLPDHTKKAVLEAKEKTKHNTGLTLVFALNYGGRKEIISAVQLIAERYKSGEISLDEISETHFNEYLFTANMPDPELLIRTSGEERLSNFLIWQCSYSEFVFIDEFWPDFNEESLAQCISIYQNRHRRFGGL val_MD_idx005701 val +vetispiradiene Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C MKKSVDFIGVGTGPFNLSIAALSHQIEELDALFFDEHPHFSWHPGMLVPDCHMQTVFLKDLVSAVAPTNPYSFVNYLVKHKKFYRFLTSRLRTVSREEFSDYLRWAAEDMNNLYFSHTVENIDFDKKRRLFLVQTSQGEYFARNICLGTGKQPYLPPCVKHMTQSCFHASEMNLRRPDLSGKRITVVGGGQSGADLFLNALRGEWGEAAEINWVSRRNNFNALDEAAFADEYFTPEYISGFSGLEEDIRHQLLDEQKMTSDGITADSLLTIYRELYHRFEVLRKPRNIRLLPSRSVTTLESSGPGWKLLMEHHLDQGRESLESDVVIFATGYRSALPQILPSLMPLITMHDKNTFKVRDDFTLEWSGPKENNIFVVNASMQTHGIAEPQLSLMAWRSARILNRVMGRDLFDLSMPPALIQWRSGT val_MD_idx003687 val +nadh N=c1c2ncn3c2ncn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H]3[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O MEDPVFTFGLIADVQYADIEDGENYLRTRRRYYRGSADLLRDAVLQWRRERVQCVVQLGDIIDGHNRRRDASDRALDTVMAELDACSVDVHHVWGNHEFYNFSRPSLLSSRLNSAQRTGTDTGSDLIGDDIYAYEFSPAPNFRFVLLDAYDLSVIGREEESEKHTHSWRILTQHNHNLQDLNLPPVSVGLEQRFVKFNGGFSEQQLQWLDAVLTLSDHKQERVLIFSHLPVHPCAADPICLAWNHEAVLSVLRSHQSVLCFIAGHDHDGGRCTDSSGAQHITLEGVIETPPHSHAFATAYLYEDRMVMKGRGRVEDLTITYS val_WT_idx012353 val +syringaldehyde N=C(N)NCCC[C@H](N)C(=O)O MSAKSRTIGIIGAPFSKGQPRGGVEEGPTVLRKAGLLEKLKEQECDVKDYGDLPFADIPNDSPFQIVKNPRSVGKASEQLAGKVAEVKKNGRISLVLGGDHSLAIGSISGHARVHPDLGVIWVDAHTDINTPLTTTSGNLHGQPVSFLLKELKGKIPDVPGFSWVTPCISAKDIVYIGLRDVDPGEHYILKTLGIKYFSMTEVDRLGIGKVMEETLSYLLGRKKRPIHLSFDVDGLDPSFTPATGTPVVGGLTYREGLYITEEIYKTGLLSGLDIMEVNPSLGKTPEEVTRTVNTAVAITLACFGLAREGNHKPIDYLNPPK val_WT_idx012177 val +h2o2 O=P(O)(O)Oc1cccc2ccccc12 MDMWTALLILQALLLPSLADGATPALRFVAVGDWGGVPNAPFHTAREMANAKEIARTVQILGADFILSLGDNFYFTGVQDINDKRFQETFEDVFSDRSLRKVPWYVLAGNHDHLGNVSAQIAYSKISKRWNFPSPFYRLHFKIPQTNVSVAIFMLDTVTLCGNSDDFLSQQPERPRDVKLARTQLSWLKKQLAAAREDYVLVAGHYPVWSIAEHGPTHCLVKQLRPLLATYGVTAYLCGHDHNLQYLQDENGVGYVLSGAGNFMDPSKRHQRKVPNGYLRFHYGTEDSLGGFAYVEISSKEMTVTYIEASGKSLFKTRLPRRARP val_WT_idx003073 val +mn2+ CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O MATSTETISSLAQPFVHLENPINSPLVKETIRPRNDTTITPPPTQWSYLCHPRVKEVQDEVDGYFLENWKFPSFKAVRTFLDAKFSEVTCLYFPLALDDRIHFACRLLTVLFLIDDVLEHMSFADGEAYNNRLIPISRGDVLPDRTKPEEFILYDLWESMRAHDAELANEVLEPTFVWMRAQTDRARLSIHELGHYLEYREKDVGKALLSALMRFSMGLRLSADELQDMKALEANCAKQLSVVNDIYSYDKEEEASRTGHKEGAFLCSAVKVLAEESKLGIPATKRVLWSMTREWETVHDEIVAEKIASPDGCSEAAKAYMKGLEYQMSGNEQWSKTTRRYN val_MD_idx008339 val +histamine OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MGLFAGKGVLVTGGARGIGRAIAQAFAREGALVALCDLRPEGKEVAEAIGGAFFQVDLEDERERVRFVEEAAYALGRVDVLVNNAAIAAPGSALTVRLPEWRRVLEVNLTAPMHLSALAAREMRKVGGGAIVNVASVQGLFAEQENAAYNASKGGLVNLTRSLALDLAPLRIRVNAVAPGAIATEAVLEAIALSPDPERTRRDWEDLHALRRLGKPEEVAEAVLFLASEKASFITGAILPVDGGMTASFMMAGRPV val_WT_idx004889 val +pugnac N=c1nc(O)c2ncn([C@@H]3O[C@@H]4COP(=O)(O)OC5C(COP(=O)(O)O[C@H]4[C@H]3O)O[C@@H](n3cnc4c(O)nc(=N)[nH]c43)[C@@H]5O)c2[nH]1 MNDLNVLVLEDEPFQRLVAVTALKKVVPGSILEAADGKEAVAILESCGHVDIAICDLQMSGMDGLAFLRHASLSGKVHSVILSSEVDPILRQATISMIECLGLNFLGDLGKPFSLERITALLTRYNARRQDLPRQIEVAELPSVADVVRGLDNGEFEAYYQPKVALDGGGLIGAEVLARWNHPHLGVLPPSHFLYVMETYNLVDKLFWQLFSQGLATRRKLAQLGQPINLAFNVHPSQLGSRALAENISALLTEFHLPPSSVMFEITETGLISAPASSLENLVRLRIMGCGLAMDDFGAGYSSLDRLCEFPFSQIKLDRTFVQKMKTQPRSCAVISSVVALAQALGISLVVEGVASDEQRVRLIELGCSIAQGYLFARPMPEQHFLDYCSGS val_MD_idx006860 val +guaiacol N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MGEIESYCNKELGPLPTKAPTLSKNVLDLFSLKGKVASVTGSSGGIGWAVAEAYAQAGADVAIWYNDDPADEKAEHLQKTYGVHSKAYKCNISDPKSVEETISQQEKDFGTIDVFVANAGVTWTQGPEIDVDNYDSWNKIISVDLNGVYYCSHNIGKIFKKNGKGSLIITSSISGKIVNIPQLQAPYNTAKAACTHLAKSLAIEWAPFARVNTISPGYIDTDITDFASKDMKAKWWQLTPLGREGLTQELVGGYLYLASNASTFTTGSDVVIDGGYTCP val_MD_idx002622 val +sucrose N[C@@H](Cc1cccc([N+](=O)[O-])c1)C(=O)O MSIVNESGSQPVVSRDETLSQIERTSFHISSGKDISLEEIARAARDHQPVTLHDEVVNRVTRSRSILESMVSDERVIYGVNTSMGGFVNYIVPIAKASELQNNLINAVATNVGKYFDDTTVRATMLARIVSLSRGNSAISIVNFKKLIEIYNQGIVPCIPEKGSLGTSGDLGPLAAIALVCTGQWKARYQGEQMSGAMALEKAGISPMELSFKEGLALINGTSAMVGLGVLLYDEVKRLFDTYLTVTSLSIEGLHGKTKPFEPAVHRMKPHQGQLEVATTIWETLADSSLAVNEHEVEKLIAEEMDGLVKASNHQIEDAYSIRCTPQILGPVADTLKNIKQTLTNELNSSNDNPLIDQTTEEVFHNGHFHGQYVSMAMDHLNIALVTMMNLANRRIDRFMDKSNSNGLPPFLCAENAGLRLGLMGGQFMTASITAESRASCMPMSIQSLSTTGDFQDIVSFGLVAARRVREQLKNLKYVFSFELLCACQAVDIRGTAGLSKRTRALYDKTRTLVPYLEEDKTISDYIESIAQTVLTKNSDI val_WT_idx013687 val +3-methoxyphenylglyoxal Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MKVLVINAGSSALKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV val_MD_idx001416 val +s-ribosyl-l-homocysteine CC(C)=CCC[C@](C)(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H]1CC[C@]2(C)[C@@H]1[C@H](O)C[C@@H]1[C@@]3(C)CC[C@H](O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)C(C)(C)[C@@H]3CC[C@]12C MDNQNGRISIALLPFLAHGHISPFFELAKQLAKRNCNVFLCSTPINLSSIKDKDSSASIKLVELHLPSSPDLPPHYHTTNGLPSHLMLPLRNAFETAGPTFSEILKTLNPDLLIYDFNPSWAPEIASSHNIPAVYFLTTAAASSSIGLHAFKNPGEKYPFPDFYDNSNITPEPPSADNMKLLHDFIACFERSCDIILIKSFRELEGKYIDLLSTLSDKTLVPVGPLVQDPMGHNEDPKTEQIINWLDKRAESTVVFVCFGSEYFLSNEELEEVAIGLEISTVNFIWAVRLIEGEKKGILPEGFVQRVGDRGLVVEGWAPQARILGHSSTGGFVSHCGWSSIAESMKFGVPVIAMARHLDQPLNGKLAAEVGVGMEVVRDENGKYKREGIAEVIRKVVVEKSGEVIRRKARELSEKMKEKGEQEIDRALEELVQICKKKKDEQ val_WT_idx008844 val +l-malate O=N[O-] MTRIKINARRIFSLLIPFFFFTSVHAEQTAAPAKPVTVEAKNETFAPQHPDQYLSWKATSEQSERVDALAEDPRLVILWAGYPFSRDYNKPRGHAFAVTDVRETLRTGAPKNAEDGPLPMACWSCKSPDVARLIQKDGEDGYFHGKWARGGPEIVNNLGCADCHNTASPEFAKGKPELTLSRPYAARAMEAIGKPFEKAGRFDQQSMVCGQCHVEYYFDGKNKAVKFPWDDGMKVENMEQYYDKIAFSDWTNSLSKTPMLKAQHPEYETWTAGIHGKNNVTCIDCHMPKVQNAEGKLYTDHKIGNPFDNFAQTCANCHTQDKAALQKVVAERKQSINDLKIKVEDQLVHAHFEAKAALDAGATEAEMKPIQDDIRHAQWRWDLAIASHGIHMHAPEEGLRMLGTAMDKAADARTKLARLLATKGITHEIQIPDISTKEKAQQAIGLNMEQIKAEKQDFIKTVIPQWEEQARKNGLLSQ val_WT_idx001976 val +s-adenosyl-l-homocysteine N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSIIKSYAAKEAGSELELYEYDAGELRPEDVEVQVDYCGICHSDLSMIDNEWGFSQYPLVAGHEVIGRVAALGSAAQEKGVKVGQRVGVGWTARSCGHCDACISGNQINCLEGAVATILNRGGFAEKLRADWQWVIPLPESIDIESAGPLLCGGITVFKPLLMHHITATSRVGVIGIGGLGHIAIKLLHAMGCEVTAFSSNPSKEQEVLAMGADKVVNSRDPDALNALAGQFDLIINTVNVDLDWQPYFEALAYGGHFHTVGAVMKPLPVPAFTLIAGDRSISGSATGTPYELRKLMKFAGRSKVSPTTELFPMSQINEAIQHVRDGKARYRVVLQADF val_WT_idx004765 val +4-guanidinobutanoate C[N+]1(O)CCOCC1 MNRRDFLKGIASSSFVVLGGSSVLTPLNALAKAGINEDEWLTTGSHFGAFKMKRKNGVIAEVKPFDLDKYPTDMINGIRGMVYNPSRVRYPMVRLDFLLKGHKSNTHQRGDFRFVRVTWDKALTLFKHSLDEVQTQYGPSGLHAGQTGWRATGQLHSSTSHMQRAVGMHGNYVKKIGDYSTGAGQTILPYVLGSTEVYAQGTSWPLILEHSDTIVLWSNDPYKNLQVGWNAETHESFAYLAQLKEKVKQGKIRVISIDPVVTKTQAYLGCEQLYVNPQTDVTLMLAIAHEMISKKLYDDKFIQGYSLGFEEFVPYVMGTKDGVAKTPEWAAPICGVEAHVIRDLAKTLVKGRTQFMMGWCIQRQQHGEQPYWMAAVLATMIGQIGLPGGGISYGHHYSSIGVPSSGAAAPGAFPRNLDENQKPLFDSSDFKGASSTIPVARWIDAILEPGKTIDANGSKVVYPDIKMMIFSGNNPWNHHQDRNRMKQAFHKLECVVTVDVNWTATCRFSDIVLPACTTYERNDIDVYGAYANRGILAMQKMVEPLFDSLSDFEIFTRFAAVLGKEKEYTRNMGEMEWLETLYNECKAANAGKFEMPDFATFWKQGYVHFGDGEVWTRHADFRNDPEINPLGTPSGLIEIFSRKIDQFGYDDCKGHPTWMEKTERSHGGPGSDKHPIWLQSCHPDKRLHSQMCESREYRETYAVNGREPVYISPVDAKARGIKDGDIVRVFNDRGQLLAGAVVSDNFPKGIVRIHEGAWYGPVGKDGSTEGGAEVGALCSYGDPNTLTLDIGTSKLAQACSAYTCLVEFEKYQGKVPKVSSFDGPIEVEI val_WT_idx007908 val +d-glyceraldehyde 3-phosphate O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@@H](CO)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MTHPDISVDVLVIGAGPTGLGAAKRLNQIDGPSWMIVDSNETPGGLASTDVTPEGFLYDVGGHVIFSHYKYFDDCLDEALPKEDDWYTHQRISYVRCQGQWVPYPFQNNISMLPKEEQVKCIDGMIDAALEARVANTKPKTFDEWIVRMMGTGIADLFMRPYNFKVWAVPTTKMQCAWLGERVAAPNLKAVTTNVILGKTAGNWGPNATFRFPARGGTGGIWIAVANTLPKEKTRFGEKGKVTKVNANNKTVTLQDGTTIGYKKLVSTMAVDFLAEAMNDQELVGLTKQLFYSSTHVIGVGVRGSRPERIGDKCALYFPEDNCPFYRATIFSNYSPYNQPEASKKLPTMQLADGSRPQSTEAKEGPYWSIMLEVSESSMKPVNQETILADCIQGLVNTEMLKPTDEIVSTYHRRFDHGYPTPTLEREGALTQILPKLQDKDIWSRGRFGSWRYEVGNQDHSFMLGVEAVDNIVNGAVELTLNYPDFVNGRQNTERRLVDGAQVFAKSKAQ val_MD_idx008964 val +5alpha-androstane-3alpha-ol-17-one CC(=O)OP(=O)(O)O MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTLCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV val_MD_idx001458 val +beta-d-glucose 1-phosphate O=P([O-])([O-])[O-] MQFEPLFNPKSVAVIGASDRKESVGYAVMNNMIKGGYKGNLYPVGRKPELFGKKCYAKIGQIEEKVDLAVIAIPAKFVPGVCIECGEAGVKGLIIITAGFAEAGEEGKKMCIEIQATCQKYNMRMIGPNCLGIINPRDGVNASFASVMPEAGGVAFISQSGALCTAILDWAANQHVGFSYFVSIGSSIDTDYADLFEFFAKDPKVTSILMYIESIKDAKKFVLRAREFAADKPIILLKAGKSSEGAAAAMSHTGSLAGNDAVYDAVFDRCGCIRVDSICDLWDCAHVLATQNIPQNNRLCIITNAGGPGVISTDRLVSVHGHLAKLSESTMNELNAFLSPFWSHSNPVDVLGDATAGVYQKTLDIVIKDPQIDGVVVVLTPQAMTDPVAVAKSLVEHGPYQKPVLASWMGQSEVEAGVKILEEGKIPNFETPERAVTAFGYIMRHPDIAAKLKEIPKYLDVQVDYEGAKKLIADVVADGRTTFTEYEGKMMFSKYGIPIKGMAKASTEDEAVAEAMKIGTPVVMKILSPDIMQKTDVGGVKVKLTTEEEIRKAYRDIMTSVKEKKPEARIHGVLLEKMVGFKYECIIGCKKDPLFGPVIVFGMGGVTVELYKDTNIALPPIGLQEADRLIDGTKISKLLRGYRGMPACDVEGLKKILVQFSKMIMDFPEISEVDINPLAVSYEEFLVLDAKIVLDKNMIGKEVPKYSHLVIQP val_MD_idx009152 val +prephenate O=C(O)C(=O)CF MTQTNRVIIFDTTLRDGEQSPGAAMTKEEKIRVARQLEKLGVDIIEAGFAAASPGDFEAVNAIAKTITKSTVCSLSRAIERDIRQAGEAVAPAPKKRIHTFIATSPIHMEYKLKMKPKQVIEAAVKAVKIAREYTDDVEFSCEDALRSEIDFLAEICGAVIEAGATTINIPDTVGYSIPYKTEEFFRELIAKTPNGGKVVWSAHCHNDLGLAVANSLAALKGGARQVECTVNGLGERAGNASVEEIVMALKVRHDLFGLETGIDTTQIVPSSKLVSTITGYPVQPNKAIVGANAFSHESGIHQDGVLKHRETYEIMSAESVGWATNRLSLGKLSGRNAFKTKLADLGIELESEEALNAAFARFKELADKKREIFDEDLHALVSDEMGSMNAESYKFISQKISTETGEEPRADIVFSIKGEEKRASATGSGPVDAIFKAIESVAQSGAALQIYSVNAVTQGTESQGETSVRLARGNRVVNGQGADTDVLVATAKAYLSALSKLEFSAAKPKAQGSGTI val_WT_idx008579 val +5-pp-insp5 O=C([O-])C(=O)c1ccccc1 MASVHGTTYELLRRQGIDTVFGNPGSNELPFLKDFPEDFRYILALQEACVVGIADGYAQASRKPAFINLHSAAGTGNAMGALSNAWNSHSPLIVTAGQQTRAMIGVEALLTNVDAANLPRPLVKWSYEPASAAEVPHAMSRAIHMASMAPQGPVYLSVPYDDWDKDADPQSHHLFDRHVSSSVRLNDQDLDILVKALNSASNPAIVLGPDVDAANANADCVMLAERLKAPVWVAPSAPRCPFPTRHPCFRGLMPAGIAAISQLLEGHDVVLVIGAPVFRYNQYDPGQYLKPGTRLISVTCDPLEAARAPMGDAIVADIGAMASALANLVEESSRQLPTAAPEPAKVDQDAGRLHPETVFDTLNDMAPENAIYLNESTSTTAQMWQRLNMRNPGSYYFCAAGGLGFALPAAIGVQLAEPERQVIAVIGDGSANYSISALWTAAQYNIPTIFVIMNNGTYGALRWFAGVLEAENVPGLDVPGIDFRALAKGYGVQALKADNLEQLKGSLQEALSAKGPVLIEVSTVSPVK val_MD_idx007969 val +nadph CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(O)=N[C@@H](CCCCN)C(O)=N[C@H](C)C(O)=N[C@H](C)C(=O)O)C(=O)O MPVLNLNDPQAVERYEEFMRQSPYGQVTQDLGWAKVKNNWEPVDVYLEDDQGAIIAAMSMLLGDTPTDKKFAYASKGPVMDVTDVDLLDRLVDEAVKALDGRAYVLRFDPEVAYSDEFNTTLQDHGYVTRNRNVADAGMHATIQPRLNMVLDLTKFPDAKTTLDLYPSKTKSKIKRPFRDGVEVHSGNSATELDEFFKTYTTMAERHGITHRPIEYFQRMQAAFDADTMRIFVAEREGKLLSTGIALKYGRKIWYMYAGSMDGNTYYAPYAVQSEMIQWALDTNTDLYDLGGIESESTDDSLYVFKHVFVKDAPREYIGQIDKVLDPEVYAELVKD val_MD_idx001071 val +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O MISPLLKTLPLLAAVYAAELDLPNLSALNKRQDNSSASTECSLDQTVAPGNLTLCGNATLFTTFRPKARFIAPEGWMNDPMGLYQRADGSIHAGYQSHPKHIQWGNISQGAAYSSDFTSWTDFNGSEGYKTIWPSQIYDIRGVFDGSIIKEGIDGYPTILYTSTSFGPLGATLNEAEGTETQSLAYTTDDGASWIKLGYGAGQNPVIYEWPETNLTGFRDPYVFQSPRLEALLANTTSITNATGDHFATISGGVHGDGARLFLYRQHTTGEFIKWTYLGPLVTTGYKESYGEWSGNYGINFETAGVTRLNPAGAAWDNGSDTTAVDFVTFGTEQGRADHQNHWPLWAAVDYEVRDNGSIEAVIAYSGVQDWGRSYAYASFPVEGYRQVSVGWIYEDDDNVILAKQFGYQGAFTLFRDLFVKVVENVSPSTPGLFEQASWSTKNSTDGMSVTVTTLGQRVVPETLAAYKGNSTVSTLAPVMLNESAAAYTPFSSQPTDRFYALTGSFEFGLNTTAKAGFRVLASEEEYTDIWFDPASENLTVVRTASSLIKSFGNDTELAKVKLYEIVGAESKTLNLTVFVDGSVIEIYANDEVALSTRAYPWLANSTGAGLLADGTTAGDVVGVSGLELWDGLVDAWPARPANTSQGLVWDGPTAAMYGLFAGY val_WT_idx011253 val +l-xylulose CCCCCCCCCCCCC/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MWVCSTLWRVRTPARQWRGLLPASGCHGPAASSYSASAEPARVRALVYGHHGDPAKVVELKNLELAAVRGSDVRVKMLAAPINPSDINMIQGNYGFLPELPAVGGNEGVAQVVAVGSNVTGLKPGDWVIPANAGLGTWRTEAVFSEEALIQVPSDIPLQSAATLGVNPCTAYRMLMDFEQLQPGDSVIQNASNSGVGQAVIQIAAALGLRTINVVRDRPDIQKLSDRLKSLGAEHVITEEELRRPEMKNFFKDMPQPRLALNCVGGKSSTELLRQLARGGTMVTYGGMAKQPVVASVSLLIFKDLKLRGFWLSQWKKDHSPDQYKELILTLCDLIRRGQLTAPACSQVPLQDYQSALEASMKPFISSKQILTM val_MD_idx000665 val +5-phospho-alpha-d-ribose 1-diphosphate N[C@@H](Cc1cnc[nH]1)C(=O)O MLLAQRRLISLGCRSKPIKTIYSSSKVLGLCTSAKMALKFKNAKRIEGLDSNVWVEFTKLAADPSVVNLGQGFPDISPPSYVKEELSKAAFIDNMNQYTRGFGHPALVKALSCLYGKIYQRQIDPNEEILVAVGAYGSLFNSIQGLVDPGDEVIIMVPFYDCYEPMVRMAGAVPVFIPLRSKPTDGMKWTSSDWTFDPRELESKFSSKTKAIILNTPHNPLGKVYTRQELQVIADLCVKHDTLCISDEVYEWLVYTGHTHVKIATLPGMWERTITIGSAGKTFSVTGWKLGWSIGPAHLIKHLQTVQQNSFYTCATPLQAALAEAFWIDIKRMDDPECYFNSLPKELEVKRDRMVRLLNSVGLKPIVPDGGYFIIADVSSLGADLSDMNSDEPYDYKFVKWMTKHKKLTAIPVSAFCDSKSKPHFEKLVRFCFIKKDSTLDAAEEIFRAWNSQKS val_WT_idx009454 val +indomethacin N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(O)n1 MSLSNKLTLDKLDVKGKRVVMRVDFNVPMKNNQITNNQRIKAAVPSIKFCLDNGAKSVVLMSHLGRPDGVPMPDKYSLEPVAVELKSLLGKDVLFLKDCVGPEVEKACANPAAGSVILLENLRFHVEEEGKGKDASGNKVKAEPAKIEAFRASLSKLGDVYVNDAFGTAHRAHSSMVGVNLPQKAGGFLMKKELNYFAKALESPERPFLAILGGAKVADKIQLINNMLDKVNEMIIGGGMAFTFLKVLNNMEIGTSLFDEEGAKIVKDLMSKAEKNGVKITLPVDFVTADKFDENAKTGQATVASGIPAGWMGLDCGPESSKKYAEAVTRAKQIVWDGPVGVFEWEAFARGTKALMDEVVKATSRGCITIIGGGDTATCCAKWNTEDKVSHVSTGGGASLELLEGKVLPGVDALSNI val_MD_idx001479 val +2-oxoglutarate N#CCCC#N MSQKRIVRAAAVQISPDLEHGEGTLGKVCEAIDRAAREGVQLIVFPETFLPYYPYFSFVRPPVQSGSDHMRLYEQAVVVPGPVTHAVSERARRHAMVVVLGVNERDHGSLYNTQLIFDTDGRLVLKRRKITPTFHERMIWGQGDAAGLKVADTAIGRVGALACWEHYNPLARYALMTQHEEIHCSQFPGSLVGPIFADQIEVTIRHHALESGCFVVNATGWLTDEQIASVTTDPALQKALRGGCNTAIVSPEGQHLAPPLREGEGMVIADLDMSLITKRKRMMDSVGHYARPELLSLAINDRPAATASPMATAFSNYHGSTHHELQRDDAGLEPVVGN val_WT_idx012254 val +o-nitrophenyl-beta-d-galactoside O=[N+]([O-])c1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1 MFAFYFLTACISLKGVFGVSPSYNGLGLTPQMGWDNWNTFYCDVSEQLLLDTADRISDLGLKDMGYKYIILDDCWSSGRDSDGFLVADEQKFPNGMGHVADHLHNNSFLFGMYSSAGEYTCAGYPGSLGREEEDAQFFANNRVDYLKYDNCYNKGQFGTPEISYHRYKAMSDALNKTGRPIFYSLCNWGQDLTFYWGSGIANSWRMSGDVTAEFTRPDSRCPCDGDEYDCKYAGFHCSIMNILNKAAPMGQNAGVGGWNDLDNLEVGVGNLTDDEEKAHFSMWAMVKSPLIIGANVNNLKASSYSIYSQASVIAINQDSNGIPATRVWRYYVSDTDEYGQGEIQMWSGPLDNGDQVVALLNGGSVSRPMNTTLEEIFFDSNLGSKKLTSTWDIYDLWANRVDNSTASAILGRNKTATGILYNATEQSYKDGLSKNDTRLFGQKIGSLSPNAILNTTVPAHGIAFYRLRPSS val_MD_idx006968 val +4-hydroxy-2-oxopentanoate CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O MATSTETISSLAQPFVHLENPINSPLVKETIRPRNDTTITPPPTQWSYLCHPRVKEVQDEVDGYFLENWKFPSFKAVRTFLDAKFSEVTCLYFPLALDDRIHFACRLLTVLFLIDDVLEHMSFADGEAYNNRLIPISRGDVLPDRTKPEEFILYDLWESMRAHDAELANEVLEPTFVVMRAQTDRARLSIHELGHYLEYREKDVGKALLSALMRFSMGLRLSADELQDMKALEANCAKQLSVVNDIYSYDKEEEASRTGHKEGAFLCSAVKVLAEESKLGIPATKRVLWSMTREWETVHDEIVAEKIASPDGCSEAAKAYMKGLEYQMSGNEQWSKTTRRYN val_MD_idx008341 val +1-octanol N[C@@H](CCSC[C@H]1O[C@@H](O)[C@H](O)[C@@H]1O)C(=O)O MKKEVTVESFELDHTIVKAPYIRLISEEVGPKGDIITNFDIRLIQPNENAMDTAGLHTIEHLLAKLIRQRIDGLIDCSPFGCRTGFHMIMWGKQDSEKIAQVIKSSLEEIAEGITWEDVPGTTIESCGNYKDHSLHSAKEWAKLILSQGISTDAFERKPI val_WT_idx013307 val +nad+ O=CCCC(=O)O MTMMTATQALSVNPATGQTLAAMPWANAQEIEHALSLAASGFKKWKMTSVAQRAQTLRDIGQALRAHAEEMAQCITREMGKPIKQARAEVTKSAALCDWYAEHGPAMLNPEPTLVENQQAVIEYRPLGVILAIMPWNFPLWQVLRGAVPILLAGNSYLLKHAPNVTGCAQMIARILAEAGTPAGVYGWVNANNEGVSQMINDPRIAAVTVTGSVRAGAAIGAQAGAALKKCVLELGGSDPFIVLNDADLELAVKAAVAGRYQNTGQVCAAAKRFIVEEGIAQAFTDRFVAAAAALKMGDPLVEENDLGPMARFDLRDELHQQVQASVAEGARLLLGGEKIAGEGNYYAATVLADVTPDMTAFRQELFGPVAAITVAKDAAHALALANDSEFGLSATIFTADDTLAAEMAARLECGGVFINGYSASDARVAFGGVKKSGFGRALSHFGLHEFCNVQTVWKNRV val_MD_idx003986 val +d-xylose Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MQKQHNVVAGVDMGATHIRFCLRTAEGETLHCEKKRTAEVIAPGLVSGIGEMIDEQLRRFNARCHGLVMGFPGLVSKDKRTIISTPNLPLTAADLYDLADKLENTLNCPVEFSRDVNLQLSWDVVENRLTQQLVLAAYLGTGMGFAVWMNGAPWTGAHGVAGELGHIPLGDMTQHCACGNPGCLETNCSGMALRRWYEQQPRNYPLRDLFVHAENAPFVQSLLENAARAIATSINLFDPDAVILGGGVMDMPAFPRETLVAMTQKYLRRPLPHQVVRFIAASSSDFNGAQGAAILAHQRFLPQFCAKAP val_MD_idx001370 val +beta-d-glucose C[N+](C)(C)CC(O)CC(=O)[O-] MSFITKAACVGGGVIGGAWVARFALAGIDVKIFDPHPEAERIIGEVMANAERAYAMLTMAPLPPKGKLTFCKSIEEAVEGADWIQESVPERLELKRGVITKIDAAARPDALIGSSTSGLLPSDLQSEMHHPERMFVAHPYNPVYLLPLVELVGGKKTSKATIERAMQGVEQIGMKGVVIAKEIEGFVGDRLLEALWREALWLIQDDICHTETLDNVMRYSFGMRWAQMGLFETYRIAGGEAGMRHFLAQFGPCLKWPWTKFTDVVDLDDALVEKIGAQSDAQAAGRSIRELERIRDENLVGIMHALKSGNGGEGWGAGKLLADFEAKLWANARKPEADLGDVKPLRILDTKVSAAWVDYNGHMTEHRYLQVFGDTSDGVLRLIGVDLDYVRDGHSYYTVETHIRNLGDEASGEALYSTCQILSSDEKRLHIFSTIYNAATNEAVATAEQMMLHVDSKAGKAVAAPEAVLSKLRAITEAHAQLQTPDGAGRFVGQKRA val_MD_idx002549 val +l-glutamine N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MMFLRNHNSVGGAIRTAVVLQDLQFIVSNKSSALTGAVSSVHRQQIRTMSSTSNETMHNKFDLPKRYQGSTKSVWVEYIQLAAQYKPLNLGQGFPDYHAPKYALDALAAAANSPDPLANQYTRGFGHPRLVQALSKLYSQLVDRTINPMTEVLVTVGAYEALYATIQGHVDEGDEVIIIEPFFDCYEPMVKAAGGIPRFIPLKPNKTGGTISSADWVLDNNELEALFNEKTKMIIINTPHNPLGKVMDRAELEVVANLCKKWNVLCVSDEVYEHMVFEPFEHIRICTLPGMWERTITIGSAGKTFSLTGWKIGWAYGPEALLKNLQMVHQNCVYTCATPIQEAIAVGFETELKRLKSPECYFNSISGELMAKRDYMASFLAEVGMNPTVPQGGYFMVADWSSLDSKVDLTQETDARKDYRFTKWMTKSVGLQGIPPSAFYSEPNKHLGEDFVRYCFFKKDENLQKAAEILRKWKGSS val_WT_idx009464 val +d-glucose 6-phosphate NCCCC[C@H](N)C(=O)O MKTAHWADFYAEKIKKEKGPKNLYTVASGITPSGTVHIGNFREVISVDLVARALRDSGSKVRFIYSWDNYDVFRKVPKNMPEQELLTTYLRQAITRVPDTRSHKTSYARANEIEFEKYLPVVGINPEFIDQSKQYTSNAYASQIKFALDHKKELSEALNEYRTSKLEENWYPISVFCTKCNRDTTTVNNYDNHYSVEYSCECGNQESLDIRTTWAIKLPWRIDWPMRWKYEKVDFEPAGKDHHSSGGSFDTSKNIVKIFQGSPPVTFQSDFISIKGRGGKISSSSGDVISLKDVLEVYTPEVTRFLFAATKPNTEFSISFDLDVIKIYEDYDKFERIYYGVEDVKEEKKRAFKRIYELSQPYMPSKRIPYQVGFRHLSVISQIFENNINKILNYLKNVQEDQKDKLINKINCAINWIRDFAPEDFKFSLRSKFDNMEILEENSKKAINELLDFLKKNFEVATEQDIQNEIYKISRENNIEPALFFKQIYKILIDKEKGPKLAGFIKIIGIDRFEKITSKYV val_MD_idx009096 val +nadh N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MGTKGKVIKCKAAIAWEAGKPLCIEEVEVAPPKAHEVRIQIIATSLCHTDATVIDSKFEGLAFPVIVGHEAAGIVESIGPGVTNVKPGDKVIPLYAPLCRKCKFCLSPLTNLCGKISNLKSPASDQQLMEDKTSRFTCKGKPVYHFFGTSTFSQYTVVSDINLAKIDDDANLERVCLLGCGFSTGYGAAINNAKVTPGSTCAVFGLGGVGLSAVMGCKAAGASRIIGIDINSEKFVKAKALGATDCLNPRDLHKPIQEVIIELTKGGVDFALDCAGGSETMKAALDCTTAGWGSCTFIGVAAGSKGLTIFPEELIIGRTINGTFFGGWKSVDSIPKLVTDYKNKKFNLDALVTHTLPFDKISEAFDLMNQGKSVRTILIF val_WT_idx000041 val +l-malate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MAELSEQVQNLSINDNNENGYVPPHLRGKPRSARNNSSNYNNNNGGYNGGRGGGSFFSNNRRGGYGNGGFFGGNNGGSRSNGRSGGRWIDGKHVPAPRNEKAEIAIFGVPEDPNFQSSGINFDNYDDIPVDASGKDVPEPITEFTSPPLDGLLLENIKLARATKPTPVQKYSVPIVANGRDLMACAQTGSGKTGGFLFPVLSESFKTGPSPQPESQGSFYQRKAYPTAVIMAPTRELATQIFDEAKKFTYRSWVKACVVYGGSPIGNQLREIERGCDLLVATPGRLNDLLERGKISLANVKYLVLDEADRMLDMGFEPQIRHIVEDCDMTPVGERQTLMFSATFPADIQHLARDFLSDYIFLSVGRVGSTSENITQKVLYVENQDKKSALLDLLSASTDGLTLIFVETKRMADQLTDFLIMQNFRATAIHGDRTQSERERALAAFRSGAATLLVATAVAARGLDIPNVTHVINYDLPSDVDDYVHRIGRTGRAGNTGLATAFFNSENSNIVKGLHEILTEANQEVPSFLKDAMMSAPGSRSNSRRGGFGRNNNRDYRKAGGASAGGWGSSRSRDNSFRGGSGWGSDSKSSGWGNSGGSNNSSWW val_MD_idx002000 val +1-pentanol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MDSISLRVALNDGNFIPVLGFGTTVPEKVAKDEVIKATKIAIDNGFRHFDSAYLYEVEEEVGQAIRSKIEDGTVKREDIFYTSKLWSTFHRPELVRTCLEKTLKSTQLDYVDLYIIHFPMALQPGDIFFPRDEHGKLLFETVDICDTWEAMEKCKDAGLAKSIGVSNFNCRQLERILNKPGLKYKPVCNQVECHLYLNQSKMLDYCKSKDIILVSYCTLGSSRDKTWVDQKSPVLLDDPVLCAIAKKYKQTPALVALRYQLQRGVVPLIRSFNAKRIKELTQVFEFQLASEDMKALDGLNRNFRYNNAKYFDDHPNHPFTDE val_WT_idx000547 val +benzo[a]pyrene-7,8-diol N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MYDHFNSPSIDILYDYGPFLKKCEMTGGIGSYSAGTPTPRVAIVGAGISGLVAATELLRAGVKDVVLYESRDRIGGRVWSQVFDQTRPRYIAEMGAMRFPPSATGLFHYLKKFGISTSTTFPDPGVVDTELHYRGKRYHWPAGKKPPELFRRVYEGWQSLLSEGYLLEGGSLVAPLDITAMLKSGRLEEAAIAWQGWLNVFRDCSFYNAIVCIFTGRHPPGGDRWARPEDFELFGSLGIGSGGFLPVFQAGFTEILRMVINGYQSDQRLIPDGISSLAARLADQSFDGKALRDRVCFSRVGRISREAEKIIIQTEAGEQRVFDRVIVTSSNRAMQMIHCLTDSESFLSRDVARAVRETHLTGSSKLFILTRTKFWIKNKLPTTIQSDGLVRGVYCLDYQPDEPEGHGVVLLSFTWEDDAQKMLAMPDKKTRCQVLVDDLAAIHPTFASYLLPVDGDYERYVLHHDWLTDPHSAGAFKLNYPGEDVYSQRLFFQPMTANSPNKDTGLYLAGCSCSFAGGWIEGAVQTALNSACAVLRSTGGQLSKGNPLDCINASYRY val_MD_idx003592 val +carbamoyl phosphate C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C MGIFDGKTAIITGGGKARSIGYGIAVAYAKEGANLALTGRNEQKLLDAKEELERLYGIKVLPLQADVTPDEKSEEVVKETVQKVVDTFGRIDVLINNAQASASGIPLSMHMKDHFDLGIYSGLYAVFYYMRACYPYLKETQGSVINFASGAGLFGNAGQSSYAAAKEGIRGISRVAATEWGKDNINVNVVCPLAMTAQLENFKEAYPEAYEKNLKAVPMGRFGDPEKDIGRVCVHLGSPDLKYMSGETLTLEGGMGQRP val_WT_idx004927 val +pyruvate CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MVFPAKRFCLVPSMEGVRWAFSCGTWLPSRAEWLLAVRSIQPEEKERIGQFVFARDAKAAMAGRLMIRKLVAEKLNIPWNHIRLQRTAKGKPVLAKDSSNPYPNFNFNISHQGDYAVLAAEPELQVGIDIMKTSFPGRGSIPEFFHIMKRKFTNKEWETIRSFKDEWTQLDMFYRNWALKESFIAAIGVGLGFELQRLEFDLSPLNLDIGQVYKETRLFLDGEEEKEWAFEESKIDEHHFVAVALRKPDGSRHQDVPSQDDSKPTQRQFTILNFNDLMSSAVPMTPEDPSFWDCFCFTEEIPIRNGTKS val_MD_idx001661 val +mg2+ CCC(C)C(=O)C(=O)O MELEKRLKEKLEAPTLDYEKYFSKKALGMKASEVRELLKLVESSDVISLAGGLPAPETFPVEIIAEITKEVLEKHAAQALQYGTTKGFTPLRLALAEWMRKRYDIPISKVDIMITSGSQQALDLIGRVFINPGDIVVVEAPTYLAALQAFKYYEPEFVQIPLDDEGMRVDLLEEKLQELEKEGKKVKLVYTIPTFQNPAGVTMSEKRRKRLLELASEYDFLIVEDNPYGELRYSGEPVKPIKAWDDEGRVMYLGTFSKILAPGFRIGWIAAEPHLIRKLEIAKQSVDLCTNPFSQVIAWKYVEGGHLDNHIPNIIEFYKPRRDAMLKALEEFMPEGVRWTKPEGGMFVWVTLPEGIDTKLMLEKAVAKGVAYVPGEAFFAHRDVKNTMRLNFTYVPEEKIREGIKRLAETIKEEMKK val_WT_idx009364 val +syringaldazine CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MVFPAKRFCLVPSMEGVRWAFSCGTWLPSRAEWLLAVRSIQPEEKERIGQFVFARDAKAAMAGRLMIRKLVAEKLNIPWNHIRLQRTAKGKPVLAKDSSNPYPNFNFNISHQGDYAVLAAEPELQVGIDIMKTSFPGRGSIPEFFHIMKRKFTNKEWETIRSFKDEWTQLDMFYRNWALKESFIKAIGVGLGFELQRLEFDLSPLNLDIGQVYKETRLFLDGEEEKEWAFEESKIDEHHFVAVALRKPDGSRHQDVPSQDDSKPTQRQFTILNFNDLMSSAVPMTPEDPSFWDCFCFTEEIPIRNGTKS val_WT_idx002883 val +p-nitrophenyl-beta-d-galactoside O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 MKLLVVLSLVAVACNASIVRQQRRFPDDFLFGTATASYQIEGAWDEDGKGENIWDYMVHNTPEVIRDLSNGDIAADSYHNYKRDVEMMRELGLDAYRFSLSWARILPTGMANEVNPAGIAFYNNYIDEMLKYNITPLITLYHWDLPQKLQELGGFANPLISDWFEDYARVVFENFGDRVKMFITFNEPREICFEGYGSATKAPILNATAMGAYLCAKNLVTAHAKAYYLYDREFRPVQGGQCGITISVNWFGPATPTPEDEMAAELRRQGEWGIYAHPIFSAEGGFPKELSDKIAEKSAQQGYPWSRLPEFTEEEKAFVRGTSDLIGVNHYTAFLVSATERKGPYPVPSLLDDVDTGSWADDSWLKSASAWLTLAPNSIHTALTHLNNLYNKPVFYITENGWSTDESRENSLIDDDRIQYYRASMESLLNCLDDGINLKGYMAWSLMDNFEWAEGYIERFGLYEVDFSDPARTRTPRKAAFVYKHIIKHRVVDYEYEPETMVMTIDEGH val_MD_idx006920 val +d-glucose O=C(CO)[C@H](O)CO MTKLFNDPARFTEDMLVGFLDANSRYVVGVPGGVVRAQTTRPGKVAVVIGGGSGHYPAFCGTVGPGFADGAVVGNIFTSPSAEEAASVARAAHSDAGVLLTTGNYAGDVMNFNLAVDQLRSEGIEAQYFAVTDDVASAERGQEAKRRGIAGDFTVFKCASAAAEEGLDLAGVVRVAEAANAATRTLGVAFDGCTLPGADHPLFTVPEGHMGLGLGIHGEPGVSEEKMPTAAGLAATLVDGVLGDRPDAPEKRIAVILNGLGRTKYEELFVVWGEVSRLLRDRGYTIVEPEVGELVTSLDMAGCSLTVMWLDEELERYWAAPADTPAYKKGAAQQHVSGERRSEATARSASSGPKLAELSDEDGRAGARLVARAFDAMAEALADAEEELGRIDAVAGDGDHGRGMVKGSSAAREAAASALSEGAGQGSVLNAAGKAWAAKAGGTSGVLWGALLTALGARLGDTGRPDSSVIAAGVRDAYDALIRLGGAAPGDKTMLDAMLPFTEELERRVAQDESWQSAWRAAADVATEAARATADLRPKIGRARPLAERSVGTPDAGATSLALCARTVADCVTLSTQGEN val_WT_idx009662 val +nadp+ O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12 MAFPAGFGWAAATAAYQVEGGWDADGKGPCVWDTFTHQGGERVFKNQTGDVACGSYTLWEEDLKCIKQLGLTHYRFSLSWSRLLPDGTTGFINQKGIDYYNKIIDDLLKNGVTPIVTLYHFDLPQTLEDQGGWLSEAIIESFDKYAQFCFSTFGDRVKQWITINEANVLSVLSYDLGMFPPGIPHFGTGGYQAAHNLIKAHARSWHSYDSLFRKKQKGMVSLSLFAVWLEPADPNSVSDQEAAKRAITFHLDLFAKPIFIDGDYPEVVKSQIASMSQKQGYPSSRLPEFTEEEKKMIKGTADFFAVQYYTTRLIKYQENKKGELGILQDAEIEFFPDPSWKNVDWIYVVPWGVCKLLKYIKDTYNNPVIYITENGFPQSDPAPLDDTQRWEYFRQTFQELFKAIQLDKVNLQVYCAWSLLDNFEWNQGYSSRFGLFHVDFEDPARPRVPYTSAKEYAKIIRNNGLEAHL val_MD_idx001783 val +isocitrate CCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MSHTDLTPCTRVLASSGTVPIAEELLARVLEPYSCKGCRYLIDAQYSATEDSVLAYGNFTIGESAYIRSTGHFNAVELILCFNQLAYSAFAPAVLNEEIRVLRGWSIDDYCQHQLSSMLIRKASSRFRKPLNPQKFSARLLCRDLQVIERTWRYLKVPCVIEFWDENGGAASGEIELAALNIP val_WT_idx010652 val +o2 N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MALEIFEYLEKYDYEQVVFCQDKVSGLKAIIAIHDTTLGPALGGTRMWTYDSEEAAIEDALRLAKGMTYKNAAAGLNLGGAKTVIIGDPRKDKSEAMFRALGRYIQGLNGRYITAVDVGTTVDDMDIIHEETDFVTGISPSFGSSGNPSPVTAYGVYRGMKAAAKEAFGTDNLEGKVIAVQGVGNVAYHLCKHLHAEGAKLIVTDINKEAVQRAVEEFGATAVEPNEIYGVECDIYAPCALGATVNDETIPQLKAKVIAGSANNQLKEDRHGDIIHEMGIVYAPDYVINAGGVINVADELYGYNRERALKRVESIYDTIAKVIEISKRDGIATYVAADRLAEERIASLKNTRSTYLRNGRDIISRR val_MD_idx004418 val +daunorubicin COc1cccc(OC)c1O MQRRDFLKYSVALGVASALPLWSRAVFAAERPTLPIPDLLTTDARNRIQLTIGAGQSTFGGKTATTWGYNGNLLGPAVKLQRGKAVTVDIYNQLTEETTLHWHGLEVPGEVDGGPQGIIPPGGKRSVTLNVDQPAATCWFHPHQHGKTGRQVAMGLAGLVVIEDDEILKLMLPKQWGIDDVPVIVQDKKFSADGQIDYQLDVMTAAVGWFGDTLLTNGAIYPQHAAPRGWLRLRLLNGCNARSLNFATSDNRPLYVIASDGGLLPEPVKVSELPVLMGERFEVLVEVNDNKPFDLVTLPVSQMGMAIAPFDKPHPVMRIQPIAISASGALPDTLSSLPALPSLEGLTVRKLQLSMDPMLDMMGMQMLMEKYGDQAMAGMDHSQMMGHMGHGNMNHMNHGGKFDFHHANKINGQAFDMNKPMFAAAKGQYERWVISGVGDMMLHPFHIHGTQFRILSENGKPPAAHRAGWKDTVKVEGNVSEVLVKFNHDAPKEHAYMAHCHLLEHEDTGMMLGFTV val_WT_idx001056 val +3beta-hydroxy-9beta-pimara-7,15-diene-19,6beta-olide CCCC(=O)OCC(COC(=O)CCC)OC(=O)CCC MHLMNMVDPDFNSLIELSKSAGDMTKIEPAMLRNFLDESSLSSRGAPVEIKEIKDYKIKLDGRTLNARMYDDNNAKSAILYYHGGGFLFGNIETYDNYCRFLAKESGVKIISIEYRLAPEHKFPDAFNDAYDSFHYIAKKKKDFGIEGRIGVAGDSAGANLAAALCLKCRDGKTEMPAVQVLFYPSLAPDNFSRSFIEYSDNYVLTGKMIRYFGNMYSKNMQDLINPYFSPLVADDFSNLPPAIMVTNEYDPLRDPEETYVKKLREAGVRAVGIRGIGMIHGSATDFEVSDGARNIVKMVARIIPDYL val_WT_idx010339 val +n(omega)-(l-arginino)succinate O=C(CO)COP(=O)(O)O MARTFFVGGNFKLNGSKQSIKEIVERLNTASIPENVEVVICPPATYLDYSVSLVKKPQVTVGAQNAYLKASGAFTGENSVDQIKDVGAKWVILGHSERRSYFHEDDKFIADKTKFALGQGVGVILCIGETLEEKKAGKTLDVVERQLNAVLEEVKDWTNVVVAYEPVWAIGTGLAATPEDAQDIHASIRKFLASKLGDKAASELRILSGGSANGSNAVTFKDKADVDGFLVGGASLKPEFVDIINSRN val_MD_idx008723 val +nitrite O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO MKFFFSSSFLLVFTICIIGCVNLVYTAPTKIGNGYSLIAIEESPDGGLIGYLKVKKKNNIYGPDIPNLQLYVKHETDNRLRIHITDADKQRWEVPYNLLPRESPPSLKQTIGKSRKGQFSLLSNQEYSGNELMFSYTSDPFSFSVKRKSNGQTLFNSSSEDSDPYSNLVFKDQYLEISTKLPKDASLYGLGENTQPHGIKIYPNDPYTLYTTDQSSINLNMDLYGSHPMYMDLRNVNGEAYAHAVLLMNSNGMDVFYRGDSLTYKVIGGVLDFYFFSGPTPLAVVDQYTDFIGRPAPMPYWSFGFHQCRWGYHNLSVIEDVIANYKKAKIPLDVIWNDDDHMDGKKDFTLHPINYPGPKLRAFLEKIHAEGMHYIVINDPGIGVNKSYGTYQRGLANDVFIKYEGKPFLAQVWPGAVHFPDFLNPKTVEWWGDEIRRFHELAPIDGLWIDMNEVSNFCNGLCTIPEGRICPNGTGPGWICCLDCKNVTKTKWDDPPYKINASGIQAPIGYKTIATSATHYNGVREYDAHSLYGFSETIATHKGLQAIEGKRPFILTRATFVGSGHYAAHWTGDNKGTWEDLKYSISTVLNFGIFGVPMVGSDICGFYPAAPPLEELCNRWIQVGAFYPFSRDHANYYSPRQELYQWKSVTKSSRNALGMRYKLLPYLYTLSYEAHKTGAPIVRPLFFTFPNIPELYELSTQFLVGSNVMVSPVLEKAKTKVSALFPPGTWYSLFDMTQVIVTKEPHYRSLDAPLHVVNVHLYQNTILPMQRGGMLTKEARMTPFTIIVAFPLGASEGVAKGNLFLDDDELPEMKLGNGKSTYMDFHATTSNGTVKIWSEVQESKYALDKGWYIEKVTVLGLNGIGGAFDILVDGSKVEDTSKLEFETEEHKFIDKLEEGGHKKSMMLDIKGLELPIGKNFAMSWKMGI val_WT_idx003191 val +penicillin g O=C([O-])C(=O)[O-] MKKQNDIPQPIRGDKGATVKIPRNIERDRQNPDMLVPPETDHGTVSNMKFSFSDTHNRLEKGGYAREVTVRELPISENLASVNMRLKPGAIRELHWHKEAEWAYMIYGSARVTIVDEKGRSFIDDVGEGDLFYFPSGLPHSIQALEEGAEFLLVFDDGSFSENSTFQLTDWLAHTPKEVIAANFGVTKEEISNLPGKEKYIFENQLPGSLKDDIVEGPNGEVPYPFTYRLLEQEPIESEGGKVYIADSTNFKVSKTIASALVTVEPGAMRELHWHPNTHEWQYYISGKARMTVFASDGHARTFNYQAGDVGYVPFAMGHYVENIGDEPLVFLEIFKDDHYADVSLNQWLAMLPETFVQAHLDLGKDFTDVLSKEKHPVVKKKCSK val_MD_idx007816 val +nadp+ O=C(O)CCC(=O)C(=O)O MQNSALKAWLDSSYLSGANQSWIEQLYEDFLTDPDSVDANWRSTFQQLPGTGVKPDQFHSQTREYFRRLAKDASRYSSTISDPDTNVKQVKVLQLINAYRFRGHQHANLDPLGLWQQDKVADLDPSFHDLTEADFQETFNVGSFASGKETMKLGELLEALKQTYCGPIGAEYMHITSTEEKRWIQQRIESGRATFNSEEKKRFLSELTAAEGLERYLGAKFPGAKRFSLEGGDALIPMLKEMIRHAGNSGTREVVLGMAHRGRLNVLVNVLGKKPQDLFDEFAGKHKEHLGTGDVKYLMGFSSDFQTDGGLVHLALAFNPSHLEIVSPVVIGSVRARLDRLDEPSSNKVLPITIHGDAAVTGQGVVQETLNMSKARGYEVGGTVRIVINNQVGFTTSNPLDARSTPYCTDIGKMVQAPIFHVNADDPEAVAFVTRLALDFRNTFKRDVFIDLVCYRRHGHNEADEPSATQPLMYQKIKKHPTPRKIYADKLEQEKVATLEDATEMVNLYRDALDAGDCVVAEWRPMNMHSFTWSPYLNHEWDEEYPNKVEMKRLQELAKRISTVPEAVEMQSRVAKIYGDRQAMAAGEKLFDWGGAENLAYATLVDEGIPVRLSGEDSGRGTFFHRHAVIHNQSNGSTYTPLQHIHNGQGAFRVWDSVLSEEAVLAFEYGYATAEPRTLTIWEAQFGDFANGAQVVIDQFISSGEQKWGRMCGLVMLLPHGYEGQGPEHSSARLERYLQLCAEQNMQVCVPSTPAQVYHMLRRQALRGMRRPLVVMSPKSLLRHPLAVSSLEELANGTFLPAIGEIDELDPKGVKRVVMCSGKVYYDLLEQRRKNNQHDVAIVRIEQLYPFPHKAMQEVLQQFAHVKDFVWCQEEPLNQGAWYCSQHHFREVIPFGASLRYAGRPASASPAVGYMSVHQKQQQDLVNDALNVE val_MD_idx003955 val +p-nitrobenzaldehyde N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1 MSLSNKLTLDKLDVKGKRVVMRVDFNVPMKNNQITNNQRIKAAVPSIKFCLDNGAKSVVLMSHLGRPDGVPMPDKYSLEPVAVELKSLLGKDVLFLKDCVGPEVEKACANPAAGSVILLENLRFHVEEEGKGKDASGNKVKAEPAKIEAFRASLSKLGDVYVNDAFGTAHRAHSSMVGVNLPQKAGGFLMKKELNYFAKALESPERPFLAILGGAKVADRIQLINNMLDKVNEMIIGGGMAFTFLKVLNNMEIGTSLFDEEGAKIVKDLMSKAEKNGVKITLPVDFVTADKFDENAKTGQATVASGIPAGWMGLDCGPESSKKYAEAVTRAKQIVWNGPVGVFEWEAFARGTKALMDEVVKATSRGCITIIGGGDTATCCAKWNTEDKVSHVSTGGGASLELLEGKVLPGVDALSNI val_MD_idx001476 val +phosphoenolpyruvate O=C(O)C(=O)Cc1ccc([O-])c(O)c1 MSKTHQKVVLNGDGTDSPSYAFAMVQQGLAQEFAIIDLNKKHTEGDALDLEDATPFTAPKLVYGADYDTCKDADLVVITAGAPQKPGETRLDLVDKNLKIIKSVVEPVVKSGFQGIFLVAANPVDILTYAVQKFSGFPRNKVVGSGTSLDSARLRVGLSKLFNVSPVDVNANMMAEHGDTEFAAFSSATIGGLPLYDLAEAKGISKDDLYKLEDDVRNKAYAIINSKGATFYGVATALMRISRAILRDENAVLPVGAPMSGEYGLKDIYIGTPAVINANGIAEVLEVPLDEREAKAMADSARTLEEIAKNGMAKIQG val_WT_idx005434 val +n-acetyl-l-tryptophanamide N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAKIKVEGTVVELDGDEMTRVIWKDIKDRLILPYLDVNLDYYDLGIEHRDETDDQVTIDAAHAIQKHHVGVKCATITPDEARVKEFGLKKMWKSPNGTIRNILGGTIFREPIVMSNVPRLVPGWTKPIVVARHAFGDQYKATDFKVPGAGQLTVTFTPDDGSEPIQHVVYNYGEDGGVAQVQYNVNDSIRGFARACFNYGLMRHYPVYLSTKNTILKAYDGQFKDIFAEVFETEYKDKYAEAGLTYEHRLIDAMVAKSLQWHGGYIWACKNYDGDVQSDSVAQGFGSLGLMTSVLMTPDGQTVESEAAHGTVTDIYRRWQKGEKTSANPIASIFAWTGGLKHRADLDGTPEVRHFAKTLEKVIVDTVEGGQMTKDLAMLIGPDEPWLDTDGFMNALDENLAKALAE val_MD_idx003028 val +l-methionine O=S([O-])(O)=S MPLFNSILDTIGRTPIVRLQRMAPEHTSVYVKVESFNPGGSVKDRLALSVVLDAEAKGLLKPGDTIVECTSGNVGIALAMVAAARGYRFVAVMGDTYSVERRKLIRAYGGKLVLFPGHLGSKGGNLIADELAEKYGWFRARQFDNPANPSYHRETTASEILADFAGKRLDHFVTGFGTTGTLTGVGQMLRVARPEVRVVALEPSNAAMLARGEWSPHQIQGLAPNFVPGVLDRSVIDDLVTMDEVTARDTSRRLAAEEGIFAGISAGATVATALSIAEHAPEGTVLLAMLPDTGERYLSTFLFDGVDEGSDDAWLASLDTGSGL val_WT_idx009214 val +menadione N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21 MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFNIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAA val_MD_idx000989 val +l-cysteine N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MESGGMSKNSTLICVPIMGETIEKMVVDMSKAKTSGADLVEVRLDTLKRFNPRQDLEVLIRKCPLPTLFTYRPKWEGGQYEGDENSRRDALRLAMELGADYVDIELKVAHEFINSIHGRKPEKFKVIVSSHNYQNTPSVEDLGNLVVSIQATGADIVKIATTALEITDVARIFQITVHSQVPVIGLVMGERGLISRILCPKFSGYLTFGSLEPGIVSAPGQPTIKDLLNLYNFRQLGPDTKVFGVIGKPVSHSKSPHLYNEAFKSVGFNGVYVHLLVDDIAKFFHTYSAADFAGFSCTIPHKEAALKCCDEVSPVAKSIGAVNCIIRRPSDGKLFGYNTDYVGAISAIEDGLRDLHKISSTSGSPLAGKLFVVIGAGGAGKALAYGAKEKGARVVIANRTYARARELADAVGGDALSLADLNNFHPENGMILANTTSIGMQPKVDETPISKHALKYYSLVFDAIYTPKITRLLREAQESGATIVTGLEMFIGQAYEQFERFTGLPAPKELFKQFISNLQ val_WT_idx005381 val +(3,5-dihydroxyphenyl)acetyl-coa NCCCC[C@H](N=C(O)OCc1ccccc1)C(=O)SCc1ccccc1 MGSKRGISSRHHSLSSYEIMFAALFAILVVLCAGLIAVSCLTIKESQRGAALGQSHEARATFKITSGVTYNPNLQDKLSVDFKVLAFDLQQMIDEIFLSSNLKNEYKNSRVLQFENGSIIVVFDLFFAQWVSDENVKEELIQGLEANKSSQLVTFHIDLNSVDILDKLTTTSHLATPGNVSIECLPGSSPCTDALTCIKADLFCDGEVNCPDGSDEDNKMCATVCDGRFLLTGSSGSFQATHYPKPSETSVVCQWIIRVNQGLSIKLSFDDFNTYYTDILDIYEGVGSSKILRASIWETNPGTIRIFSNQVTATFLIESDESDYVGFNATYTAFNSSELNNYEKINCNFEDGFCFWVQDLNDDNEWERIQGSTFSPFTGPNFDHTFGNASGFYISTPTGPGGRQERVGLLSLPLDPTLEPACLSFWYHMYGENVHKLSINISNDQNMEKTVFQKEGNYGDNWNYGQVTLNETVKFKVAFNAFKNKILSDIALDDISLTYGICNGSLYPEPTLVPTPPPELPTDCGGPFELWEPNTTFSSTNFPNSYPNLAFCVWILNAQKGKNIQLHFQEFDLENINDVVEIRDGEEADSLLLAVYTGPGPVKDVFSTTNRMTVLLITNDVLARGGFKANFTTGYHLGIPEPCKADHFQCKNGECVPLVNLCDGHLHCEDGSDEADCVRFFNGTTNNNGLVRFRIQSIWHTACAENWTTQISNDVCQLLGLGSGNSSKPIFPTDGGPFVKLNTAPDGHLILTPSQQCLQDSLIRLQCNHKSCGKKLAAQDITPKIVGGSNAKEGAWPWVVGLYYGGRLLCGASLVSSDWLVSAAHCVYGRNLEPSKWTAILGLHMKSNLTSPQTVPRLIDEIVINPHYNRRRKDNDIAMMHLEFKVNYTDYIQPICLPEENQVFPPGRNCSIAGWGTVVYQGTTANILQEADVPLLSNERCQQQMPEYNITENMICAGYEEGGIDSCQGDSGGPLMCQENNRWFLAGVTSFGYKCALPNRPGVYARVSRFTEWIQSFLH val_WT_idx011543 val +nadh CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1 MSTAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICHTDDHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQNLSINPMLLLTGRTWKGAVYGGFKSKEGIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTVLTF val_WT_idx000048 val +amp OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MRPSSRFVGALAAAASFLPSALAQNNAAVTFTDPDTGIVFNSWGLANGAPQTQGGFTFGVALPSDALTTDATEFIGYLECASADNQGWCGVSMGGPMTNSLLITAWPHEDNVYTSLRFATGYAMPDVYSGDATITQISSSINATHFKLIFRCQNCLQWTHDGASGGASTSAGVLVLGWVQAFPSPGNPTCPDQITLEQHNNGMGIWGAVMDSNVANPSYTEWAAQATKTVEAECDGPSETDIVGVPVPTGTTFDYIVVGGGAGGIPTADKLSEAGKSVLLIEKGIASTAEHGGTLGPEWLEGNDLTRFDVPGLCNQIWVDSKGIACEDTDQMAGCVLGGGTAVNAGLWFKPYSLDWDYLFPSGWKYRDIQAAIGRVFSRIPGTDAPSTDGKRYYQQGFDVLAGGLSAGGWNKVTANSSPDKKNRTFSNAPFMFSGGERGGPLATYLTSAKKRSNFNLWLNTSVKRVIREGGHVTGVEVEPFRTGGYQGIVNVTAVSGRVVLSAGTFGSAKILLRGGIGPADQLEVVKASKIDGPTMISNASWIPLPVGYNLDDHLNTDTVITHPDVAFYDFYEAWNTPIEADKNSYLSSRTGILAQAAPNIGPMMWEEIKGADGIVRQLQWTARVEGSFDTPNGQAMTISQYLGRGATSRGRMTITPSLTTVVSDVPYLKDPNDKEAVIQGIVNLQNALKNVAGLTWTYPNSSITPREYVDNMVVSPSNRRANHWMGTAKIGTDDGRLAGGSAVVDLNTKVYGTDNLFVVDASIFPGTPTTNPSAYIVTAAEHASQRILGLAAPKPVGKWGQCGGRQWTGSFQCVSGTKCEVVNEWYSQCL val_WT_idx006232 val +asparenomycin a Cc1ncc(COP(=O)(O)O)c(CO)c1O MTCWLRGVTATFGRPAEWPGYLSHLCGRSAAMDLGPMRKSYRGDREAFEETHLTSLDPVKQFAAWFEEAVQCPDIGEANAMCLATCTRDGKPSARMLLLKGFGKDGFRFFTNFESRKGKELDSNPFASLVFYWEPLNRQVRVEGPVKKLPEEEAECYFHSRPKSSQIGAVVSHQSSVIPDREYLRKKNEELEQLYQDQEVPKPKSWGGYVLYPQVMEFWQGQTNRLHDRIVFRRGLPTGDSPLGPMTHRGEEDWLYERLAP val_WT_idx007694 val +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MKAIVIGAGIGGLSAAVALKQSGIDCDVYEAVKEIKPVGAAISVWPNGVKCMAHLGMGDIMETFGGPLRRMAYRDFRSGENMTQFSLAPLIERTGSRPCPVSRAELQREMLDYWGRDSVQFGKRVTRCEEDADGVTVWFTDGSSASGDLLIAADGSHSALRPWVLGFTPQRRYAGYVNWNGLVEIDEALAPGDQWTTFVGEGKQVSLMPVSAGRFYFFFDVPLPAGLAEDRDTLRADLSRYFAGWAPPVQKLIAALDPQTTNRIEIHDIEPFSRLVRGRVALLGDAGHSTTPDIGQGGCAAMEDAVVLGAVFRQTRDIAAALREYEAQRCDRVRDLVLKARKRCDITHGKDMQLTEAWYQELREETGERIINGMCDTILSGPLG val_MD_idx003648 val +cephaloridine CN1CCC[C@H]1c1ccc(O)nc1 MTEKIYDAIVVGAGFSGLVAARELSAQGRSVLIIEARHRLGGRTHVVNFLGRPVEIGGAGVHWCQPHVFAEMQRYGFGFKEAPLADLDKAYMVFADGQKIDVPPATFDEEYTTAFEKFCSRSRELFPRPYSPLDNHEVSNLDGVSARDHLESLGLNELQLASMNAELTLYGGAPTTELSYPSFVKFHALASWDTITFTDSEKRYHVQGGTNALCQAIFDDCRADSEFGVPVEAVAQTDNGVTVTLADKRVFRALTCVLTLPTKVYADVRFEPPLPPEKRAFIEHAEMADGAELYVHVRQNLGNTFTFCDDPNPFNAVQTYAYDDELGTILKITIGRQSLINLENFDAIAAEIRKIHGDVEVLEALPYNWAMDEYARTSYPAMRKGWFSRYKDMAKPENRLFFAGSATADGWHEYIDGAIESGIRVGREIRHFMKATA val_WT_idx007822 val +ammonium sulfate CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O MSWIKEGELSLWERFCANIIKAGPMPKHIAFIMDGNRRYAKKCQVERQEGHSQGFNKLAETLRWCLNLGILEVTVYAFSIENFKRSKSEVDGLMDLARQKFSRLMEEKEKLQKHGVCIRVLGDLHLLPLDLQELIAQAVQATKNYNKCFLNVCFAYTSRHEISNAVREMAWGVEQGLLDPSDISESLLDKCLYTNRSPHPDILIRTSGEVRLSDFLLWQTSHSCLVFQPVLWPEYTFWNLFEAILQFQMNHSVLQKARDMYAEERKRQQLERDQATVTEQLLREGLQASGDAQLRRTRLHKLSARREERVQGFLQALELKRADWLARLGTASA val_WT_idx002477 val +penicillin g CC1(C)C[C@H]2C=C(C(=O)O)[C@@H]3COC(=O)[C@]4(CO4)[C@]23C1 MTDLPRLPFDNPDIMGIAPQMLALQKEGPIARVGTAGEDAWLVTRYDEVRTLLADRRLRLSNPNPQPSAKSAARAFMVALCAGDDHETEPARHAQMRSLLIPRFSTRRLRLMKTRIEHHVDELLDQLAASAPPVDLHRVLSFRLPTMVVCDLLGVPLADRERFGQWARGTFDQSDNEHSANTFQQVVDYMLELVARKRVEPGDDILSELIAEKDGALSDADIAHLGNAVLLFGYETTIVRIDLGTLLLLRNPVQRAQLAEDPGLAPAAVEEILRLGVGGKGSNALIPRYAHGDITVGETVIRTGDAVMLAIGAANYDDRAFPDGGLFDLTRVRPRSHLAFGHGARHCIGRTLARIELTAVFERLFRRLPDLRLAVPEESLRWQEHRITGGFDEIPVTF val_MD_idx003798 val +2-oxobutyrate CCCC(=O)Oc1ccc([N+](=O)[O-])cc1 MIQIENQAVSGIPFLHIVKEENRHRAVPLVIFIHGFTSAKEHNLHIAYLLAEKGFRAVLPEALHHGERGEEMAVEELAGHFWDIVLNEIEEIGVLKNHFEKEGLVDGGRIGLAGTSMGGITTLGALTAYDWIKAGVSLMGSPNYVELFQQQIDHIQSQGIDIDVPEEKVQQLMKRLELRDLSLQPEKLQQRPLLFWHGAKDKVVPYAPTRKFYDTIKSHYSEQPERLQFIGDENADHKVPRAAVLKTIEWFETYL val_WT_idx010280 val +(-)-menthone N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 MPMVAAVEFAKSPAEVLRVGSGFSLAGVDPESTPGYTGVKADGKALLAAQDARLAELQEKLFAEGKFGNPKRLLLILQAMDTAGKGGIVSHVVGAMDPQGVQLTAFKAPTDEEKSHDFLWRIEKQVPAAGMVGVFDRSQYEDVLIHRVHGWADAAELERRYAAINDFESRLTEQGTTIVKVMLNISKDEQKKRLIARLDDPSKHWKYSRGDLAERAYWDDYMDAYSVAFEKTSTEIAPWHVVPANKKWYARIAVQQLLLDALGGLQLDWPKADFDVAAERALVVES val_WT_idx009969 val +hydroxypyruvate CCCCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1 MDQSKTNQNNQHSVAESAQLKSDETANQPKVEEESSVKQDVQPSKNVNQQDVATQSNERENNDIKGESQTLKASNQHTQSSNSHNQSIGTKDSDSEELDQPLVKLQKPSNDSTYQTQSKAKQDSSKQLPQEKTTKHQIQTTENEQTTNVDSKKANDTQDARQHTQEPKNDTSTSQKNHHQVATKEQSNRSTTRETQKQSANSNQNHQSTHQAQFKNQYPVVFVHGFLGFTGDNQFSLAPKYWGGTKYNIDRNLTNEGYNVHEANIGAFSSNYDRAVELYYYVKGGRVDYGAAHAAKYGHHRYGRTYKGIMRDWEPGKKIHFIGHSMGGQTIRQMEEFLRNGNQEEIEYQRQHGGTISDLFTGGKDNMVASITTLGTPHNGTPAADKIGTRKLVKETINRIGRLSGGKDVDIDLGFSQWGLKQQPNESYIDYAERVSKSKIWNTEDQAVNDLTTQGAEKINQQTSLNPNIVYTTYTGSATHTGPLGNELPNSSEILLLNLTSCIIGKDANKEIRPNDGVVPVISSQHPSNQTFKKVDDHTPATDKGVWQVRPVQHDWDHLDLVGMDAFDLTHTGRELGQFYLGIMDNIMRIEEADGITNK val_WT_idx010291 val +kcl CCCCCCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MTEAAAQPHALPADAPDIAPERDLLSKFDGLIAERQKLLDSGVTDPFAIVMEQVKSPTEAVIRGKDTILLGTYNYMGMTFDPDVIAAGKEALEKFGSGTYGSRMLNGTFHDHMEVEQALRDFYGTTGAIVFSTGYMANLGIISTLAGKGEYVILDADSHASIYDGCQQGNAEIVRFRHNSVEDLDKRLGRLPKEPAKLVVLEGVYSMLGDIAPLKEMVAVAKKHGAMVLVDEAHSMGFFGPNGRGVYEAQGLEGQIDFVVGTFSKSVGTVGGFVVSNHPKFEAVRLACRPYIFTASLPPSVVATATTSIRKLMTAHEKRERLWSNARALHGGLKAMGFRLGTETCDSAIVAVMLEDQEQAAMMWQALLDGGLYVNMARPPATPAGTFLLRCSICAEHTPAQIQTVLGMFQAAGRAVGVIG val_MD_idx005111 val +cephalothin N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MTVDEQVSNYYDMLLKRNAGEPEFHQAVAEVLESLKIVLEKDPHYADYGLIQRLCEPERQLIFRVPWVDDQGQVHVNRGFRVQFNSALGPYKGGLRFHPSVNLGIVKFLGFEQIFKNSLTGLPIGGGKGGSDFDPKGKSDLEIMRFCQSFMTELHRHIGEYRDVPAGDIGVGGREIGYLFGHYRRMANQHESGVLTGKGLTWGGSLVRTEATGYGCVYFVSEMIKAKGESISGQKIIVSGSGNVATYAIEKAQELGATVIGFSDSSGWVHTPNGVDVAKLREIKEVRRARVSVYADEVDGATYHTDGSIWDLKCDIALPCATQNELNGENAKTLADNGCRFVAEGANMPSTPEAVEVFRERDIRFGPGKAANAGGVATSALEMQQNASRDSWSFEYTDERLQVIMKNIFKTCAETAAEYGHENDYVVGANIAGFKKVADAMLAQGVI val_WT_idx007539 val +n-methylpiperidine N=C(N)NCC(=O)O MAEDAAAAPPAVSPNKLAQKLSSAQLTDAKITGFPQFTPAHRSLMSKHLTREVYAQLKELKTSTGYTLDRAIQTGVDNPHLGVGVTAGDEECYELFKPLFDPVIEGWHGYKPDDKHKCDMDPSHVTNAKLPDEFIISTRIRAGRNIRGMPLPPATSRAHRKDVMNLLQSALGDMSGDLAGKFYKLSEMSPEDEQQLITDHFLFQKPGGGTLLEAAGAARDWPAARGIFHNNEKTFLVWCNEEDHMRVISMQDGGDVGAVFERFCRAIKSVEESIKGKGKEFMYNEHLGFIGTCPSNLGTGLRASVMVKLPKLTEDVARFEKICSLLHLQPRGTAGEHSASVGGVYDVSNKQRIGHSEAELVQTMVNGITLLIAMEQKLVAGESIDALIPTEPAAPVVIDAGAPLVASSTSTAVLPSEEDNYPVFTPKHRSLMAKHLTKELYDKLKGKHSSKGYTLDMAIQTGIDNAHLGVGVVAGDEECYEVFKELYDPVIEGWHGFKPDDKHHTDMDVSKLVNAEKIDNAYVQSTRVRAGRNIRGLSLPPGTTRAERLEVENLIATGLATLTDELKGKYYPLSNMTKEEEDQLQKDHFLFQKPGGGTLLTGAGAARDWPSGRGIFHNDQKTFLVWCNEEDHMRVISMQSDGNIVEVFARWVKAVGAVEESIKANGYGFMHNDHLGFIGTCPSNLGTGLRASMFVKLEKLGADPHALEAVCAPLGLQPRGSAGEHSAAVGGMWDISNKARIGKSEVELVQTMIDGVGKLIELEKELEAGKSYEEVLASVGVTPTAH val_WT_idx009945 val +cortisone CC(C)C[C@H](N)C(=O)O MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTSTDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE val_MD_idx000778 val +xylitol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MVAELTALRDQIDEVDKALLNLLAKRLELVAEVGEVKSRFGLPIYVPEREASMLASRRAEAEALGVPPDLIEDVLRRVMRESYSSENDKGFKTLCPSLRPVVIVGGGGQMGRLFEKMLTLSGYQVRILEQHDWDRAADIVADAGMVIVSVPIHVTEQVIGKLPPLPKDCILVDLASVKNGPLQAMLVAHDGPVLGLHPMFGPDSGSLAKQVVVWCDGRKPEAYQWFLEQIQVWGARLHRISAVENDQNMAFIQALRHFATFAYGLHLAEENVQLEQLLALSSPIYRLELAMVGRLFAQDPQLYADIIMSSERNLALIKRYYKRFGEAIELLEQGDKQAFIDSFRKVEHWFGDYAQRFQSESRVLLRQANDNRQ val_MD_idx000675 val +nadh O=C(OCc1ccccc1)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MKSTVASALLVLAGTAVQAQSGPWQQCGGIGWQGPFTCVSGHTCQVLNDWYHQCVPGGGPSPPPTSPPPTTPPPTSPPPTSPPPTSPPPTSPPPTSPPPTSPPPTSPPPTSPPPTSPPPTSPPPSSGSCPSTPGGLGSGNQRLPDPFTFHNGNTVTSAADFQCRQREVSSLIQQYELGQFPAPPQSVTSSYSGNTLSITVSDQGRSISFSVSISGGSGSKSPAIIAYGAPSIPVPNGVATIRFNNDDIAAQQSGSSRGQGKFYNLYGSGHSAGAMTAWAWGVARIIDALEKTPAAGIDPTRVGVTGCSRNGKGAMVAGALEPRIALTIPQESGSGGSACWRISNWQGQQGQNVQTPAQIITENVWLGPVFNNHANNVNALPFDHHQLAGLIAPRALYVIENSDMEWLGWTATYGCMAAARTQWEALGALDNFGFSQVGGNQHCSFNSGKQSAELNAFINKFLLQSGGGTTSILRTERNHGSFNLAEWTPWNVPNLR val_WT_idx010365 val +n(omega)-(l-arginino)succinate OC1OC[C@H](O)[C@H](O)[C@H]1O MMLSLRPYELWFVTGSQHLYGEEALKQVEEHSRTIVNELNRDSVFPFPLVFKPIVTTPEEIRNICLEANASEQCAGVVTWMHTFSPAKMWIGGLLELRKPLLHLHTQFNRDIPWDSIDMDFMNLNQSAHGDREYGFIGARMGVARKVVVGHWEDPEVRERLAKWMRTAVAFAESRHLKVARFGDNMREVAVTEGDKVGAQIQFGWSINGYGIGDLVQSIRDVSEQSVNELLDEYAELYDIVPAGRQDGPVRESIREQARIELGLKAFLQDGNFTAFTTTNEDLHGMKQLPGLAVQRLMAEGYGFGGEGDWKTAALVRLMKVMADGKGTSFMEDYTYHFEPGNEMILGAHMLEVCPTIAATRPRIEVHPLSIGGKEDPARLVFDGGEGAAVNASLIDLGHRFRLIVNEVDAVKPEYDMPKLPVARILWKPRPSLRDSAEAWILAGGAHHTSFSFAVTAEQLEDFAEMTGIECVVIKEHTSVSSFKNELRWNEVFWRGR val_MD_idx008797 val +l-serine N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSTSKTVPEKFSGFGVDKTENWNKARFVQYDPKPLLPYDITIKVVACGVCGSDCHTVSGNWGPLNRTDLVVGHEIVGEVIEVGPEVTKHKLGDIVAIGAQSDSCGECDRCKNNNEQYCQKGNVGTYNTPNKKCGGYVTQGGYASHFRVNSHFAARVPANLDVHYAAPLLCGGLTVYSPIVRHAGYDLKEKVIGIVGIGGLGSMAIQIAKALGAKEVVAFSRTSSKKEDAIQLGASKYIATKEDPNWAESNLDTFDMILNCASFGKGVNYNSFLRSLKLGGKYVTVSAPPVDEPITIAPFNLLMGGAIIAGSGIGSMKEADELLKLYADNNLAPWIEKVPISEEGVHKVMDKISVSDVRYRFVLTDFDKAFDSKL val_WT_idx005064 val +fumarate [Mg+2] MSSCINPSTLATSVNGFKCLPLATNRAAIRIMAKNKPVQCLVSTKYDNLTVDRRSANYQPSIWDHDFLQSLNSNYTDETYKRRAEELKGKVKTAIKDVTEPLDQLELIDNLQRLGLAYHFEPEIRNILRNIHNHNKDYNWRKENLYATSLEFRLLRQHGYPVSQEVFSGFKDDKVGFICDDFKGILSLHEASYYSLEGESIMEEAWQFTSKHLKEMMITSNSKEEDVFVAEQAKRALELPLHWKAPMLEARWFIHVYEKREDKNHLLLELAKLEFNTLQAIYQEELKDISGWWKDTGLGEKLSFARNRLVASFLWSMGIAFEPQFAYCRRVLTISIALITVIDDIYDVYGTLDELEIFTDAVARWDINYALKHLPGYMKMCFLALYNFVNEFAYYVLKQQDFDMLLSIKHAWLGLIQAYLVEAKWYHSKYTPKLEEYLENGLVSITGPLIITISYLSGTNPIIKKELEFLESNPDIVHWSSKIFRLQDDLGTSSDEIQRGDVPKSIQCYMHETGASEEVAREHIKDMMRQMWKKVNAYTADKDSPLTRTTAEFLLNLVRMSHFMYLHGDGHGVQNQETIDVGFTLLFQPIPLEDKDMAFTASPGTKG val_WT_idx004203 val +isocitrate O=P(O)(O)OC[C@@H](O)[C@@H](O)c1c[nH]c2ccccc12 MTTLLNPYFGEFGGMYVPQILMPALRQLEEAFVSAQKDPEFQAQFNDLLKNYAGRPTALTKCQNITAGTNTTLYLKREDLLHGGAHKTNQVLGQALLAKRIGKTEIIAETGAGQHGVASALASALLGLKCRIYMGAKDVERQSPNVFRMRLMGAEVIPVHSGSATLKDACNEALRDWSGSYETAHYMLGTAAGPHPYPTIVREFQRMIGEETKAQILEREGRLPDAVIACVGGGSNAIGMFADFINETNVGLIGVEPGGHGIETGEHGAPLKHGRVGIYFGMKAPMMQTEDGQIEESYSISAGLDFPSVGPQHAYLNSTGRADYVSITDDEALEAFKTLCLHEGIIPALESSHALAHALKMMRENPDKEQLLVVNLSGRGDKDIFTVHDILKARGEI val_MD_idx002149 val +glucuronate CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C MSPGLLLLGSAVLLAFGLCCTFVHRARSRYEHIPGPPRPSFLLGHLPCFWKKDEVGGRVLQDVFLDWAKKYGPVVRVNVFHKTSVIVTSPESVKKFLMSTKYNKDSKMYRALQTVFGERLFGQGLVSECNYERWHKQRRVIDLAFSRSSLVSLMETFNEKAEQLVEILEAKADGQTPVSMQDMLTYTAMDILAKAAFGMETSMLLGAQKPLSQAVKLMLEGITASRNTLAKFLPGKRKQLREVRESIRFLRQVGRDWVQRRREALKRGEEVPADILTQILKAEEGAQDDEGLLDNFVTFFIAGHETSANHLAFTVMELSRQPEIVARLQAEVDEVIGSKRYLDFEDLGRLQYLSQVLKESLRLYPPAWGTFRLLEEETLIDGVRVPGNTPLLFSTYVMGRMDTYFEDPLTFNPDRFGPGAPKPRFTYFPFSLGHRSCIGQQFAQMEVKVVMAKLLQRLEFRLVPGQRFGLQEQATLKPLDPVLCTLRPRGWQPAPPPPPC val_WT_idx001402 val +dump N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSYQSLKNKVVIVTGAGSGIGRAIAKKFALNDSIVVAVELLEDRLNQIVQELRGMGKEVLGVKADVSKKKDVEEFVRRTFETYSRIDVLCNNAGIMDGVTPVAEVSDELWERVLAVNLYSAFYSSRAVIPIMLKQGKGVIVNTASIAGIRGGFAGAPYTVAKHGLIGLTRSIAAHYGDQGIRAVAVLPGTVKTNIGLGSSKPSELGMRTLTKLMSLSSRLAEPEDIANVIVFLASDEASFVNGDAVVVDGGLTVL val_WT_idx004753 val +alpha-d-glucose 1-phosphate O=P([O-])([O-])[O-] MQFEPLFNPKSVAVIGASDRKESVGYAVMNNMIKGGYKGNLYPVGRKPELFGKKCYAKIGQIEEKVDLAVIAIPAKFVPGVCIECGEAGVKGLIIITAGFAEAGEEGKKMCIEIQATCQKYNMRMIGPNCLGIINPRDGVNASFASVMPEAGGVAFISQSGALCTAILDWAANQHVGFSYFVSIGSSIDTDYADLFEFFAKDPKVTSILMYIESIKDAKKFVLRAREFAADKPIILLKAGKSSEGAAAAMSHTGSLAGNDAVYDAVFDRCGCIRVDSICDLWDCAHVLATQNIPQNNRLCIITNAGGPGVISTDRLVSVHGHLAKLSESTMNELNAFLSPFWSHSNPVDVLGDATAGVYQKTLDIVIKDPQIDGVVVVLTPQAMTDPVAVAKSLVEHGPYQKPVLASWMGQSEVEAGVKILEEGKIPNFETPERAVTAFGYIMRHPDIAAKLKEIPKYLDVQVDYEGAKKLIADVVADGRTTFTEYEGKMMFSKYGIPIKGMAKASTEDEAVAEAMKIGTPVVMKILSPDIMEKTDVGGVKVKLTTEEEIRKAYRDIMTSVKEKKPEARIHGVLLEKMVGFKYECIIGCKKDPLFGPVIVFGMGGVTVELYKDTNIALPPIGLQEADRLIDGTKISKLLRGYRGMPACDVEGLKKILVQFSKMIMDFPEISEVDINPLAVSYEEFLVLDAKIVLDKNMIGKEVPKYSHLVIQP val_MD_idx009157 val +ceftazidime NCCC[C@H](N)C(=O)O VPTLQRDVAIVGAGPSGLAAATALRKAGLSVAVIEARDRVGGRTWTDTIDGAVLEIGGQWVSPDQTALISLLDELGLKTFERYREGESVYISSAGERTRYTGDSFPTNETTKKEMDRLIDEMDDLAAQIGAEEPWAHPLARDLDTVSFKQWLINQSDDAEARDNIGLFIAGGMLTKPAHSFSALQAVLMAASAGSFSHLVDEDFILDKRVIGGMQQVSIRMAEALGDDVFLNAPVRTVKWNESGATVLADGDIRVEASRVILAVPPNLYSRISYDPPLPRRQHQMHQHQSLGLVIKVHAVYETPFWREDGLSGTGFGASEVVQEVYDNTNHEDDRGTLVAFVSDEKADAMFELSAEERKATILASLARYLGPKAEEPVVYYESDWGSEEWTRGAYAASFDLGGLHRYGADSRTPVGPIHFSCSDIAAEGYQHVDGAVRMGQRTAADIIARSKA val_WT_idx007578 val +malonyl-coa C[C@H](N)C(=O)O MLKRASFVEVDTASLRHNFSAVKSIVPKDAHIMAVVKANAYGAGAIKASEIFLQEGANYLGVAALDEALELRSHFPKTPILILGYSPNANASMLVDNDLSAMVFSLEQAEVFSQMALKSQKRLKVHLKIDTGMHRLGLEPNFKSIEIIKKIRALKGLEVEGIFTHLSNADAKIKTHAKNQMKAFNAFLEQLLDQKIEFQYRHAYNSAGILSLCNGNENRLLNLYRPGIMLYGFYPSNEMKESCPTILKNVISLKAQIVQIRSVKKGEFIGYGEHFYTNEETLVGVLALGYADGLARALGNRIQVAINNQLAPLIGKVCMDQCFVKLNDIQAKEGDEVILFGDKSAKANDASEIAALLNTIPYETISTLSKRLERVYI val_WT_idx013373 val +nad+ CCCC(=O)C(=O)[O-] MRDVFEMMDRYGHEQVIFCRHPQTGLKAIIALHNTTAGPALGGCRMIPYASTDEALEDVLRLSKGMTYKCSLADVDFGGGKMVIIGDPKKDKSPELFRVIGRFVGGLNGRFYTGTDMGTNPEDFVHAARESKSFAGLPKSYGGKGDTSIPTALGVFHGMRATARFLWGTDQLKGRVVAIQGVGKVGERLLQLLVEVGAYCKIADIDSVRCEQLKEKYGDKVQLVDVNRIHKESCDIFSPCAKGGVVNDDTIDEFRCLAIVGSANNQLVEDRHGALLQKRSICYAPDYLVNAGGLIQVADELEGFHEERVLAKTEAIYDMVLDIFHRAKNENITTCEAADRIVMERLKKLTDIRRILLEDPRNSARR val_WT_idx001752 val +3-(2'-methylthio)ethylmalate Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)nc1O MCPRAARAPATLLLALGAVLWPAAGAWELTILHTNDVHSRLEQTSEDSSKCVNASRCMGGVARLFTKVQQIRRAEPNVLLLDAGDQYQGTIWFTVYKGAEVAHFMNALRYDAMALGNHEFDNGVEGLIEPLLKEAKFPILSANIKAKGPLASQISGLYLPYKVLPVGDEVVGIVGYTSKETPFLSNPGTNLVFEDEITALQPEVDKLKTLNVNKIIALGHSGFEMDKLIAQKVRGVDVVVGGHSNTFLYTGNPPSKEVPAGKYPFIVTSDDGRKVPVVQAYAFGKYLGYLKIEFDERGNVISSHGNPILLNSSIPEDPSIKADINKWRIKLDNYSTQELGKTIVYLDGSSQSCRFRECNMGNLICDAMINNNLRHADETFWNHVSMCILNGGGIRSPIDERNNGTITWENLAAVLPFGGTFDLVQLKGSTLKKAFEHSVHRYGQSTGEFLQVGGIHVVYDLSRKPGDRVVKLDVLCTKCRVPSYDPLKMDEVYKVILPNFLANGGDGFQMIKDELLRHDSGDQDINVVSTYISKMKVIYPAVEGRIKFSTGSHCHGSFSLIFLSLWAVIFVLYQ val_WT_idx010824 val +dansyl-ala-arg N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MADCCTPRKKLCWCVLLFFLVAGITGGAIGIYKWHYSGLNRWHGAGSTADFQKIIQERCDTYTQTIRPGSRSRNCQAIRQAFMSAFISKDPCKATKEDYNSLINLAPPTVPCGQQVFWSKTKELAHEYAKRRRLMTLQDTLLGYLADGLRWCGEPGSSDLNIWSCPDWRKDCRTNYLSVFWEVLSERFAESACNTVRVVLNGSLENAFDSMSIFGRVEAPNLRPQVELEAWLVHDTGKPPSDSCSGSSIRKLKSILDGRNVKFRCMDNLSRDQFLQRS val_MD_idx007155 val +ser-gly O=P(O)(O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O METKENPWWKKAVVYQIYPKSFKDTTGNGVGDIRGIIEKLDYIKELACDVIWLTPIYQSPQNDNGYDISDYYSIHEEYGTMADFEELLEEAHKRGIKVIMDLVVNHTSTEHRWFKEAASGKENLYRDFYIWKDMKPNGAPPTNWESKFGGSAWEFHAESGQYYLHLYDVTQADLNWENEAVRKKVYEMMHFWFEKGIDGFRLDVINVISKDQRFPDDDEGDGRRFYTDGPRVHEFLNEMNREVFSKYDSMTVGEMSSTTIADCIRYTNPESRELDMVFNFHHLAADYPNGEKWALADFDFLKLKKILSEWQTEMNKGGGWNALFWCNHDQPRIVSRYGDDGKYRKKSAKMLATAIHMLQGTPYIYQGEELGMTNPKFDDISLYRDVESLNMYRILKEAGKPEAEIIEILKAKSRDNSRTPVQWNGEENAGFTAGTPWIPVPDNYKEINAEEALNDPDSIFYHYKKLNELRKEFDIITTGDYQLILEDDQELYAYLRNGADEKLLVINNFYGKETEFQLPDDIDIEGYDAKVLISNDTDLPESFKRFTVKPYQSIVYHLAKPC val_MD_idx007091 val +nadp+ O=O MKRHYEAVVIGGGIIGSAIAYYLAKENKNTALFESGTMGGRTTSAAAGMLGAHAECEERDAFFDFAMHSQRLYKGLGEELYALSGVDIRQHNGGMFKLAFSEEDVLQLRQMDDLDSVSWYSKEEVLEKEPYASGDIFGASFIQDDVHVEPYFVCKAYVKAAKMLGAEIFEHTPVLHVERDGEALFIKTPSGDVWANHVVVASGVWSGMFFKQLGLNNAFLPVKGECLSVWNDDIPLTKTLYHDHCYIVPRKSGRLVVGATYKPGDWSETPDLGGLESVMKKAKTMLPAIQNMKVDRFWAGLRPGTKDGKPYIGRHPEDSRILFAAGHFRNGILLAPATGALISDLIMNKEVNQDWLHAFRIDRKEAVQI val_MD_idx000808 val +n(omega)-(l-arginino)succinate CC(O)=N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O MSEKLTGRVTVPTDVDMIQETKEIAERWGADALRDCDGTDMPDELKKMPAKIYSTYYTTRKDNAWANANPDEVQQVYLMTEFYTAMSQGELRIPLMKHLYKDQLKPNTIHDIKRWWEVVDRTTGEPLVLDAWEYDENNQEVIILNPDHFHDYTVSFLAFIIWDPVHMYNFITNDWQDVEHQITYDVRQPKTQKYVIEKLKRWMKENPDSDVVRFTTFFHQFTLVFNEFAKEKFVDWFGYSASVSPYILEQFEKEVGYKFRPEYIIDQGYHNNTNRVPSKEFRDFQEFQQREVAKLMKVLVDICHDNDKEAMMFLGDHWIGTEPFGEYFKHVGLDAVVGSVGNGTTLRLISDIPGVKYTEGRFLPYFFPDVFHEGGDPIKEAKVNWVTARRAILRKPVDRIGYGGYLKLALDFPEFIQYIEEVCDEFRLLYDNMGGQSPYSHFKVGVLNSWGKIRSWGTHMVAHAIDYKQTYSYAGVLEALSGMPFDVEFISFEDVIKNPVILNECGVVINVGDAYTGPSGGAYWTNEKVSSAVKAFVAQGGGFIGVGEPSACEHQGRYFTLANVLGVNKEIGFSMSTDKYNWDEHSHFITEDSNESINFGEGMKNIYALDGAQILRKDGQDVQMAVNQFGDGRSVYISGIPYSFENSRMLYRAIFWAAGMEQEMKKWYSSNYNVEVNYYPATKKYCIVNNTYEPQETMIYDGLGREYSMKLKANDILWFTFLED val_WT_idx008681 val +s-adenosyl-l-methionine O=C(O)C(=O)CC1(C(=O)O)C=CC(O)C=C1 MAMHTVRLSPATQLHGGISSNLSPPNRKPNNSIVRYGCGSSKRFRIVTVLASLRENDANGRDNSVRAMEVKKIFEDSPLLPKPLSSNQLTESVSNGSRVRVAYQGVRGAYSESAAEKAYPNCEAVPCEEFDTAFEAVERWLVDRAVLPIENSLGGSIHRNYDLLLRHNLHIVGEVKLAVRHCLLANHGVNIEDLRRVLSHPQALAQCENTLTKLGLVREAVDDTAGAAKQIAFENLNDAAAVASEKAAKIYGLNIVAKDIQDDCDNVTRFLMLAREPIIPGTNRLFKTSIVFSLEEGPGVLFKALAVFALRQINLTKIESRPLRKHPLRASGGLKYFDYLFYVDFEASMADEVAQNALRHLEEFATFLRVLGSYPVDTTML val_WT_idx013074 val +cefotaxime N=C(N)NCCC[C@H](N)C(=O)O MSSKPKPIEIIGAPFSKGQPRGGVEKGPAALRKAGLVEKLKETEYNVRDHGDLAFVDVPNDSPFQIVKNPRSVGKANEQLAAVVAETQKNGTISVVLGGDHSMAIGSISGHARVHPDLCVIWVDAHTDIYTPLTTSSGNLHGQPVAFLLKELKGKFPDVPGFSWVTPCISAKDIVYIGLRDVDPGEHYIIKTLGIKYFSMTEVDKLGIGKVMEETFSYLLGRKKRPIHLSFDVDGLDPVFTPATGTPVVGGLSYREGLYITEEIYKTGLLSGLDIMEVNPTLGKTPEEVTRTVNTAVALTLSCFGTKREGNHKPETDYLKPPK val_MD_idx007441 val +catechol CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[N+]3(C)CCCC3)CS[C@H]12)c1csc(=N)[nH]1 MFKLLSKLLVYLTASIMAIASPLAFSVDSSGEYPTVSEIPVGEVRLYQIADGVWSHIATRSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEVEGSEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYPEAQFVIPGHGLPGGLDLLKHTTNVVKAHTNRSVVE val_WT_idx011919 val +imipenem COc1ccc(C2=NCCCC2)cc1 MGDNRTPVTVIGLGLMGQALAAAFLEAGHTTTVWNRSAGKAEQLVSQGAVQAATPADAVAASELVVVCLSTYDNMHDVIGSLGESLRGKVIVNLTSGSSDQGRETAAWAEKQGVEYLDGAIMITPPGIGTETAVLFYAGTQSVFEKYEPALKLLGGGTTYLGTDHGMPALYDVSLLGLMWGTLNSFLHGVAVVETAGVGAQQFLPWAHMWLEAIKMFTADYAAQIDAGDGKFPANDATLETHLAALKHLVHESEALGIDAELPKYSEALMERVISQGHAKNSYAAVLKAFRKPSE val_WT_idx007770 val +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) C[C@](O)(CO)[C@H](O)COP(=O)(O)O MATTHLDVCAVVPAAGFGRRMQTECPKQYLSIGNQTILEHSVYALLAHPRVKRVVIAISPGDSRFAQLPLANHPQITVVDGGDERADSVLAGLKAAGDAQWVLVHDAARPCLHQDDLARLLALSETSRTGGILAAPVRDTMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGAAITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT val_WT_idx002859 val +5-methyluridine O=C(O)c1ccccc1[O-] MTTDFTPWPEALAAQYRQLGYWQDKTLLDYLQQSAERTPNALALVGDNQQWRYQAMLERIEQLAAGFTELGLGCGDNVVLQLGNVAEFYLCFFALLRQGIRPILALPAHRLAEIRYFCQHSQAKAYLIDGAQRPFDYQALAQELLACCPTLQTVIVRGQTRVTDPKFIELASCYSASSCQANADPNQIAFFQLSGGTTDTPKLIPRTHNDYAYSVTASVEICRFDQHTRYLCVLPAAHNFPLSSPGALGVFWAGGCVVLSQDASPQHAFKLIEQHKITVTALVPPLALLWMDHAEKSTYDLSSLHFVQVGGAKFSEAAARRLPKALGCQLQQVFGMAEGLVNYTRLDDSAELIATTQGRPISAHDQLLVVDEQGQPVASGEEGYLLTQGPYTIRGYYRADQHNQRAFNAQGFYITGDKVKLSSEGYVIVTGRAKDQINRGGEKIAAEEVENQLLHHPAVHDAALIAISDEYLGERSCAVIVLKPEQSVNTIQLKRFLHQAGLADYKIPDQIQFIDQLPKTSVGKIDKNALRRRFDTLGLALMS val_WT_idx014052 val +l-tryptophan CC(C)c1ccc(O)cc1 MSKTQEFRPLTLPPKLSLSDFNEFIQDIIRIVGSENVEVISSKDQIVDGSYMKPTHTHDPHHVMDQDYFLASAIVAPRNVADVQSIVGLANKFSFPLWPISIGRNSGYGGAAPRVSGSVVLDMGKNMNRVLEVNVEGAYCVVEPGVTYHDLHNYLEANNLRDKLWLDVPELGGGSVLGNAVERGVGYTPYGDHWMMHSGMEVVLANGELLRTGMGALPDPKRPETMGLKPEDQPWSKIAHLFPYGFGPYIDGLFSQSNMGIVTKIGIWLMPNPRGYQSYLITLPKDGDLKQAVDIIRPLRLGMALQNVPTIRHILLDAAVLGDKRSYSSRTEPLSDEELDKIAKQLNLGRWNFYGALYGPEPIRRVLWETIKDAFSAIPGVKFYFPEDTPENSVLRVRDKTMQGIPTYDELKWIDWLPNGAHLFFSPIAKVSGEDAMMQYAVTKKRCQEAGLDFIGTFTVGMREMHHIVCIVFNKKDLIQKRKVQWLMRTLIDDCAANGWGEYRTHLAFMDQIMETYNWNNSSFLRFNEVLKNAVDPNGIIAPGKSGVWPSQYSHVTWKL val_MD_idx003380 val +4-chlorobenzoyl-coa C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MPREIRLPESSVVVRPAPMESATYSQSSRLQAAGLSPAITLFEKAAQTVPLPDAPQPVVIADYGVATGHNSLKPMMAAINALRRRIREDRAIMVAHTDVPDNDFTALFRTLADDPDSYLHHDSASFASAVGRSFYTQILPSNTVSLGWSSWAIQWLSRIPAGAPELTDHVQVAYSKDERARAAYAHQAATDWQDFLAFRGRELCPGGRLVVLTMALDEHGHFGYRPMNDALVAALNDQVRDGLLRPEELRRMAIPVVARAEKDLRAPFAPRGWFEGLTIEQLDVFNAEDRFWAAFQSDGDAESFGAQWAGFARAALFPTLAAALDCGTGDPRATAFIEQLEASVADRLASQPEPMRIPLASLVLAKRA val_WT_idx008050 val +2-phospho-d-glycerate NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O MTTTNEIRVAEVADAGVVAKLLRDFNTEFDTPVPEGLEERFAQIIAHDDAFVLLAGDIGFAYVTLRPSPYYDGPVAMLDELYVAPAHRNRGVGTALLQRVFEEIRKHSAGELQINVDEVDTDARRFYERHGLTNIEQGSRMLLYIREL val_WT_idx008439 val +pyruvate N#CC(O)c1ccccc1 MAFAHFVLIHTICHGAWIWHKLKPLLEALGHKVTALDLAASGVDPRQIEEIGSFDEYSEPLLTFLEALPPGEKVILVGESCGGLNIAIAADKYCEKIAAAVFHNSVLPDTEHCPSYVVDKLMEVFPDWKDTTYFTYTKDGKEITGMKLGFTLLRENLYTLCGPEEYELAKMLTRKGSLFQNILAKRPFFTKEGYGSIKKIYVWTDQDEIFLPEFQLWQIENYKPDKVYKVEGGDHKLQLTKTKEIAEILQEVADTYN val_MD_idx008060 val +nad+ CC=O MLRLTSARSIVSPLRKGAFGSIRTLATSVPETQKGVIFYENGGKLEYKDIPVPKPKPNEILINVKYSGVCHTDLHAWKGDWPLPTKLPLVGGHEGAGVVVAMGENVKGWNIGDFAGIKWLNGSCMSCEYCELSNESNCPDADLSGYTHDGSFQQYATADAVQAARIPKGTDLAEVAPILCAGVTVYKALKSANLKAGDWVAISGAAGGLGSLAVQYAKAMGYRVVGIDGGEEKGKLVKQLGGEAFVDFTKTKDMVAEIQEITNGGPHGVINVSVSEAAMNASTQFVRPTGTVVLVGLPAGAVIKSEVFSHVVKSINIKGSYVGNRADTREAINFFANGHVHSPIKVVGLSELPKVYELMEQGKILGRYVVDTSN val_WT_idx000002 val +1-pyrroline-2-carboxylate N=C(O)C[C@@H](N)C(=O)O MAKIVVIGAGVAGLTTALQLLRKGHEVTIVSEFTPGDLSIGYTSPWAGANWLTFYDGGKLADYDAVSYPILRELARSSPEAGIRLISQRSHVLKRDLPKLEVAMSAICQRNPWFKNTVDSFEIIEDRSRIVHDDVAYLVEFRSVCIHTGVYLNWLMSQCLSLGATVVKRRVNHIKDANLLHSSGSRPDVIVNCSGLFARFLGGVEDKKMYPIRGQVVLVRNSLPFMASFSSTPEKENEDEALYIMTRFDGTSIIGGCAQPNNWSSEPDPSLTHRILSRALDRFPELTKDGPLDIVRECVGHRPGREGGPRVELEKIPGVGFVVHNYGAAGAGYQSSYGMADEAVSYVERALTRPNL val_MD_idx004537 val +phosphoenolpyruvate OC[C@@H]1CC[C@H](n2cnc3c(O)ncnc32)O1 MENGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYGEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMAEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGMSTVPEVIVARHCGLRVFGFSLITNKVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLPDKAS val_MD_idx005436 val +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) COc1cc(/C=C/C=O)cc(OC)c1O MDMEQGCKTAHGWAARDASGHLSPYSFSARIQGDADVTIKVLFCGICHTDLHVIKNEWGNAMYPVVPGHEVVGVVTDVGHGVTKFKAGDTVGVGYFVDSCRTCESCSTGHENYCPDLVLTSNGVDHHHHGATTKGGFSDVLVVSQDFVVRVPESLPLDGAAPLLCAGVTVYSPMAQYALNEPGKHLGVVGLGGLGHMAVKFAKAFGMTVTVISSSPGKRDEALGRLGADAFLVSHDAAQMKAAAATLDGIIDTVSAGHQIVPLLALLKPMGQMVVVGVPSTPLELPAYAIITGGKRVAGNGVGSVADCQAMLDFAGEHGVTADIEVVQMDYVNTAIERLEKNDVRYRFVIDVAGSKMEETVA val_MD_idx002638 val +quercetin O=[N+]([O-])c1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1 ANTKNREPKVSSVFLCFSIFYVTVLLNCNHVYGQTSTVFACDVAKNTNVSSYGFCDNSLSVEDRVSDLVKRLTLQEKIGNLGNSAVEVSRLGIPKYEWWSEALHGVSNIGPGTHFSSLVPGATNFPMPILTAASFNTSLFQAIGSVVSNEARAMYNVGLAGLTYWSPNINIFRDPRWGRGQETPGEDPLLSSKYAAGYVKGLQQTDDGDSDKLKVAACCKHYTAYDVDNWKGVQRYTFDAVVSQQDLDDTFQPPFKSCVIDGNVASVMCSYNKVNGKPTCADPDLLKGVIRGKWKLNGYIVSDCDSVEVLYKDQHYTKTPEEAAAKTILSGLDLDCGSYLGQYTGGAVKQGLVDEASITNAVSNNFATLMRLGFFDGDPSKQPYGNLGPKDVCTPENQELAREAARQGIVLLKNSPRSLPLSSKAIKSLAVIGPNANATRVMIGNYEGIPCKYTSPLQGLTAFVPTSYAPGCPDVQCANAQIDDAAKIAASADATIIVVGANLAIEAESLDRVNILLPGQQQQLVNEVANVSKGPVILVIMSGGGMDVSFAKTNDKITSILWVGYPGEAGGAAIADVIFGSYNPSGRLPMTWYPQSYVEKVPMTNMNMRADPATGYPGRTYRFYKGETVFSFGDGMSFGTVEHKIVKAPQLVSVPLAEDHECRSLECKSLDVADKHCQNLAFDIHLSVKNMGKMSSSHSVLLFFTPPNVHNAPQKHLLGFEKVQLAGKSEGMVRFKVDVCNDLSVVDELGNRKVPLGDHMLHVGNLKHSLSVRI val_WT_idx003300 val +coenzyme a O=CCCC(=O)O MTLGHMVQKAKESSGDVTPKKYNIFLASKPVDGDRKWLDVTNKYTNDVAAKVPQATHKDIDDAIDAAVAAAPAMAAMGAYERKAVLEKVVAELKNRFEEIAQTLTMESGKPIKDARGEVTRTIDTFQVAAEESVRIYGEHIPLDISARNKGLQGIVKKFPIGPVSMVSPWNFPLALVAHKVAPAIAVGCPFVLKPASRTPLSALILGEILHKIEELPLGAFSILPVSREDADMFTVDERFKLLTFTGSGPIGWDMKARAGKKKVVMELGGNAPCIVDDYVPDLDYTIQRLINGGFYQGGQSCIHMQRLYVHERLYDEVKEGFVAAVKKLKMGNPFEEDTYLGPMISESAAKGIEDWVKEAVAKGGKLLTGGNRKGAFIEPTVIEDVPIEANARKEEIFGPVVLLYKYSDFKEAVKECNNTHYGLQSGIFTKDLNKAFYAFEHMEVGGVILNDSPALRVDSQPYGGLKDSGIQREGVKYAMDDMLETKVLVMRNVGTL val_MD_idx004066 val +atp O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1 MDFYYLPGSAPCRAVQMTAAAVGVELNLKLTNLMAGEHMKPEFLKLNPQHCIPTLVDEDGFVLWESRAIQIYLVEKYGAHDADLAERLYPSDPRRRAVVHQRLFFDVAVLYQRFAEYYYPQIFGQKVPVGDPGRLRSMEQALEFLNTFLEGEQYVAGGDDPTIADLSILATIATYEVAGYDLRRYENVQRWYERTSAIVPGADKNVEGAKVWGRYFTQK val_MD_idx005628 val +nadph C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAHVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY val_WT_idx000688 val +fumarate C[N+](C)(C)[C@@H](Cc1cnc(S(=O)C[C@H](N)C(=O)O)[nH]1)C(=O)O MVATTVELPLQQKADAAQTVTGPLPFGNSLLKEFVLDPAYRNLNHGSFGTIPSAIQQKLRSYQTAAEARPCPFLRYQTPVLLDESRAAVANLLKVPVETVVFVANATMGVNTVLRNIVWSADGKDEILYFDTIYGACGKTIDYVIEDKRGIVSSRCIPLIYPAEDDDVVAAFRDAIKKSREEGKRPRLAVIDVVSSMPGVRFPFEDIVKICKEEEIISCVDGAQGIGMVDLKITETDPDFLISNCHKWLFTPRGCAVFYVPVRNQHLIRSTLPTSHGFVPQVGNRFNPLVPAGNKSAFVSNFEFVGTVDNSPFFCVKDAIKWREEVLGGEERIMEYMTKLAREGGQKVAEILGTRVLENSTGTLIRCAMVNIALPFVVGEDPKAPVKLTEKEEKDVEGLYEIPHEEANMAFKWMYNVLQDEFNTFVPMTFHRRRFWARLSAQVYLEMSDFEWAGKTLKELCERVAKGEYKESA val_WT_idx004270 val +pyruvate N=c1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O)O3)c2[nH]1 MKEFYLTVEQIGDSIFERYIDSNGRERTREVEYKPSLFAHCPESQATKYFDIYGKPCTRKLFANMRDASQWIKRMEDIGLEALGMDDFKLAYLSDTYNYEIKYDHTKIRVANFDIEVTSPDGFPEPSQAKHPIDAITHYDSIDDRFYVFDLLNSPYGNVEEWSIEIAAKLQEQGGDEVPSEIIDKIIYMPFDNEKELLMEYLNFWQQKTPVILTGWNVESFAIPYVYNRIKNIFGESTAKRLSPHRKTRVKVIENMYGSREIITLFGISVLDYIDLYKKFSFTNQPSYSLDYISEFELNVGKLKYDGPISKLRESNHQRYISYNIIAVYRVLQIDAKRQFINLSLDMGYYAKIQIQSVFSPIKTWDAIIFNSLKEQNKVIPQGRSHPVQPYPGAFVKEPIPNRYKYVMSFDLTSLYPSIIRQVNISPETIAGTFKVAPLHDYINAVAERPSDVYSCSPNGMMYYKDRDGVVPTEITKVFNQRKEHKGYMLAAQRNGEIIKEALHNPNLSVDEPLDVDYRFDFSDEIKEKIKKLSAKSLNEMLFRAQRTEVAGMTAQINRALLINSLYGALGNVWFRYYDLRNATAITTFGQMALQWIERKVNEYLNEVCGTEGEAFVLYGDTDSIYVSADKIIDKVGESKFRDTNHWVDFLDKFARERMEPAIDRGFREMCEYMNNKQHLMFMDREAIAGPPLGSKGIGGFWTGKKRYALNVWDMEGTRYAEPKLKIMGLETQKSSTPKAVQKALKECIRRMLQEGEESLQEYFKEFEKEFRQLNYISIASVSSANNIAKYDVGGFPGPKCPFHIRGILTYNRAIKGNIDAPQVVEGEKVYVLPLREGNPFGDKCIAWPSGTEITDLIKDDVLHWMDYTVLLEKTFIKPLEGFTSAAKLDYEKKASLFDMFDF val_MD_idx001654 val +2-oxoglutarate Nc1ccccc1C(=O)[O-] MNINEILKKLINKSDLEINEAEELAKAIIRGEVPEELVSAILVALRDKGESKNEIVGFARAMRELAIKIDVPNAIDTAGTGGGGLGTVNVSTASAILLSLVNPVAKHGNRAVSGKSGSADVLEALGYNIIVPPERAKELVNKTNFVFLSAQYYHPAMKNVANVRKTLGTRTIFNILGPLTNPANAKYQLMGVFSKDHLDLLSKSAYELDFNKIILVYGEPGIDEVSPIGNTFMKIVSKRGIEEVKLNVTDFGISPIPIEKLIVNSAEDSAIKIVRAFLGKDEHVAEFIKINTAVALFALDRVGDFREGYEYADHLIEKSLDKLNEIISMNGDVTKLKTIVVKSSG val_MD_idx005474 val +nadph O=C(O)CC(C(=O)O)C(O)C(=O)O ARAAARHYADQRIKVAKPVVEMDGDEMTRIIWQFIKEKLILPHVDVQLKYFDLGLPNRDQTNDQVTIDSALATQKYSVAVKCATITPDEARVEEFKLKKMWKSPNGTIRNILGGTVFREPIICKNIPRLVPGWTKPITIGRHAHGDQYKATDFVVDRAGTFKIVFTPKDGSSAKQWEVYNFPAGGVGMGMYNTDESISGFAHSCFQYAIQKKWPLYMSTKNTILKAYDGRFKDIFQEIFEKHYKTDFDKYKIWYEHRLIDDMVAQVLKSSGGFVWACKNYDGDVQSDILAQGFGSLGLMTSVLVCPDGKTIEAEAAHGTVTRHYREHQKGRPTSTNPIASIFAWTRGLEHRGKLDGNQDLIRFAQTLEKVCVETVESGAMTKDLAGCIHGLSNVKLNEHFLNTSDFLDTIKSNLDRALGRQ val_WT_idx000785 val +nadph O=O MLDAQTIATVKATIPLLVETGPKLTAHFYDRMFTHNPELKEIFNMSNQRNGDQREALFNAIAAYASNIENLPALLPAVEKIAQKHTSFQIKPEQYNIVGEHLLATLDEMFSPGQEVLDAWGKAYGVLANVFINREAEIYNENASKAGGWEGTRDFRIVAKTPRSALITSFELEPVDGGAVAEYRPGQYLGVWLKPEGFPHQEIRQYSLTRKPDGKGYRIAVKREEGGQVSNWLHNHANVGDVVKLVAPAGDFFMAVADDTPVTLISAGVGQTPMLAMLDTLAKAGHTAQVNWFHAAENGDVHAFADEVKELGQSLPRFTAHTWYRQPSEADRAKGQFDSEGLMDLSKLEGAFSDPTMQFYLCGPVGFMQFTAKQLVDLGVKQENIHYECFGPHKVL val_WT_idx001313 val +guaiacol CC(=O)C(=O)[O-] MARKIGIIGLGNVGAAVAHGLIAQGVADDYVFIDANEAKVKADQIDFQDAMANLEAHGNIVINDWAALADADVVISTLGNIKLQQDNTGDRFAELKFTSSMVQSVGTNLKESGFHGVLVVISNPVDVITALFQHVTGFPAHKVIGTGTLLDTARMQRAVGEAFDLDPRSVSGYNLGEHGNSQFVAWSTVRVMGQPIVTLADAGDIDLAAIEEEARKGGFTVLNGKGYTSYGVATSAIRIAKAVMADAHAELVVSNRRDDMGMYLSYPAIIGRDGVLAETTLDLTTDEQEKLLQSRDYIQQRFDEIVDTL val_MD_idx002915 val +4-nitrophenyl phosphate CCCCCCCCCC(O)=N[C@H]1CCOC1=O MTVKKLYFIPAGRCMLDHSSVNSALTPGKLLNLPVWCYLLETEEGPILVDTGMPESAVNNEGLFNGTFVEGQILPKMTEEDRIVNILKRVGYEPDDLLYIISSHLHFDHAGGNGAFTNTPIIVQRTEYEAALHREEYMKECILPHLNYKIIEGDYEVVPGVQLLYTPGHSPGHQSLFIETEQSGSVLLTIDASYTKENFEDEVPFWGFDPELALSSIKRLKEVVKKEKPIIFFGHDIEQEKSCRVFPEYI val_MD_idx006679 val +l-glutamine CCCC(=O)C(=O)O MALLHSSRILSGMAAAFHPGLAAAASARASSWWTHVEMGPPDPILGVTEAFKRDTNSKKMNLGVGAYRDDNGKPYVLPSVRKAEAQIAAKNLDKEYLPIGGLAEFCKASAELALGENNEVLKSGRFVTVQTISGTGALRVGASFLQRFFKFSRDVFLPKPSWGNHTPIFRDAGMQLQGYRYYDPKTCGFDFSGALEDISKIPEQSVLLLHACAHNPTGVDPRPEQWKEIASVVKKKNLFAFFDMAYQGFASGDGDKDAWAVRHFIEQGINVCLCQSYAKNMGLYGERVGAFTVVCKDAEEAKRVESQLKILIRPLYSNPPLNGARIAATILTSPDLRKQWLQEVKGMADRIISMRTQLVSNLKKEGSSHNWQHITDQIGMFCFTGLKPEQVERLTKEFSVYMTKDGRISVAGVTSGNVGYLAHAIHQVTK val_WT_idx009440 val +acetaldehyde OC1C(O)C(O)C(O)C(O)C1O MSLRIGVIGTGAIGKEHINRITNKLSGAEIVAVTDVNQEAAQKVVEQYQLNATVYPNDDSLLADENVDAVLVTSWGPAHESSVLKAIKAQKYVFCEKPLATTAEGCMRIVEEEIKVGKRLVQVGFMRRYDSGYVQLKEALDNHVIGEPLMIHCAHRNPTVGDNYTTDMAVVDTLVHEIDVLHWLVNDDYESVQVIYPKKSKNALPHLKDPQIVVIETKGGIVINAEIYVNCKFGYDIQCEIVGEDGIIKLPEPSSISLRKEGRFSTDILMDWQRRFVAAYDVEIQDFIDSIQKKGEVSGPTAWDGYIAAVTTDACVKAQESGQKEKVELKEKPEFYQSFTTVQN val_MD_idx000037 val +dehydroascorbate c1ccc2[nH]ccc2c1 MFKDGSLIPYLTAGDPDKQSTLNFLLALDEYAGAIELGIPFSDPIADGKTIQESHYRALKNGFKLREAFWIVKEFRRHSSTPIVLMTYYNPIYRAGVRNFLAEAKASGVDGILVVDLPVFHAKEFTEIAREEGIKTVFLAAPNTPDERLKVIDDMTTGFVYLVSLYGTTGAREEIPKTAYDLLRRAKRICRNKVAVGFGVSKREHVVSLLKEGANGVVVGSALVKIIGEKGREATEFLKKKVEELLGI val_WT_idx012996 val +delta1-piperidine-2-carboxylate CC(C)CC(=O)C(=O)O MAPVTIEKFVNQEERHLVSNRSATIPFGEYIFKRLLSIDTKSVFGVPGDFNLSLLEYLYSPSVESAGLRWVGTCNELNAAYAADGYSRYSNKIGCLITTYGVGELSALNGIAGSFAENVKVLHIVGVAKSIDSRSSNFSDRNLHHLVPQLHDSNFKGPNHKVYHDMVKDRVACSVAYLEDIETACDQVDNVIRDIYKYSKPGYIFVPADFADMSVTCDNLVNVPRISQQDCIVYPSENQLSDIINKITSWIYSSKTPAILGDVLTDRYGVSNFLNKLICKTGIWNFSTVMGKSVIDESNPTYMGQYNGKEGLKQVYEHFELCDLVLHFGVDINEINNGHYTFTYKPNAKIIQFHPNYIRLVDTRQGNEQMFKGINFAPILKELYKRIDVSKLSLQYDSNVTQYTNETMRLEDPTNGQSSIITQVHLQKTMPKFLNPGDVVVCETGSFQFSVRDFAFPSQLKYISQGFFLSIGMALPAALGVGIAMQDHSNAHINGGNVKEDYKPRLILFEGDGAAQMTIQELSTILKCNIPLEVIIWNNNGYTIERAIMGPTRSYNDVMSWKWTKLFEAFGDFDGKYTNSTLIQCPSKLALKLEELKNSNKRSGIELLEVKLGELDFPEQLKCMVEAAALKRNKK val_WT_idx012715 val +3-hydroxyphenylacetyl-coa CCCCCCCC1CCC(=O)O1 MRIPLVGKDSIESKDIGFTLIHEHLRVFSEAVRQQWPHLYNEDEEFRNAVNEVKRAMQFGVKTIVDPTVMGLGRDIRFMEKVVKATGINLVAGTGIYIYIDLPFYFLNRSIDEIADLFIHDIKEGIQGTLNKAGFVKIAADEPGITKDVEKVIRAAAIANKETKVPIITHSNAHNNTGLEQQRILTEEGVDPGKILIGHLGDTDNIDYIKKIADKGSFIGLDRYGLDLFLPVDKRNETTLRLIKDGYSDKIMISHDYCCTIDTGTAKPEYKPKLAPRWSITLIFEDTIPFLKRNGVNEEVIATIFKENPKKFFS val_MD_idx006610 val +5alpha-dihydrotestosterone Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MDRPLLIFSGQSNRPLAQAIAEALGLPLGKSTTLRFANDNLFVRYEESLREGDVFIVQSFVPPVQDHLMELLMMVDAAKGASAARVTAVIPYFSYARSDKKDAPRISITARLIADLLQTAGADRVLTMTLHSPQVHGFFKIPVDHLSAEPVIANYFATRVDLENAVVVAPDAGDLKRASALARRLGLPLAFIDKERVSDTEVRVRMLVGEVEGKTALIVDDEISTAGSLVEAVEALMQAGAKEVYAAATHGVYVGPALDRIAKSPVKEVAATDTCPPKEGPKLRTLTVAPLFAEAIWRIHRGESVSSLFT val_WT_idx010021 val +acetyl-coa N=C(O)CC[C@H](N)C(=O)O MSHLITLATCNLNQWALDFEGNRDRILQSIKIAKERGARLRVGPELEITGYGCLDHFLENDVCLHSWEMYAQIIKNKETHGLILDIGMPVLHKNVRYNCRLLSLDGEILFIRPKIWLANDGNYREMRFFTPWMKPGVVEDFILPPEIQKVTGQRLVPFGDAVINSLDTCIGTETCEELFTPQSPHIAMSLDGVEIMTNSSGSHHELRKLNKRLDLILNATKRCGGVYLYANQRGCDGDRLYYDGCALIAINGTIVAQGSQFSLDDVEVVTATVDLEEVRSYRAAVMSRGLQASLAEIKFKRIDIPVELALMTSRFDPTVCPTKVREPFYHSPEEEIALGPACWMWDYLRRCNGTGFFLPLSGGIDSCATAMIVHSMCRLVTDAAQNGNEQVIKDVRKITRSGDDWIPDSPQDLASKIFHSCFMGTENSSKETRNRAKDLSNAIGSYHVDLKMDSLVSSVVSLFEVATGKKPIYKIFGGSQIENLALQNIQARLRMVLSYLFAQLLPWVRGIPNSGGLLVLGSANVDECLRGALTKYDCSSADINPIGGISKTDLKRFIAYASKQYNMPILNDFLNATPTAELEPMTKDYVQSDEIDMGMTAEELGVFGYLRKVEKCGPYSMFLKLLHQWSPKLTPRQISEKVKRFFFFYAINRHKQTVLTPSYHAEQYSPEDNRFDLRPFLINPRFPWASRKIDEVVEQCEAHKGSTLDIMSID val_MD_idx009345 val +tetrahydrobiopterin C=C1/C(=C\C=C2/CCC[C@]3(C)[C@@H]([C@H](C)CCCC(C)(C)O)CC[C@@H]23)C[C@@H](O)C[C@@H]1O MSCPIDKRRTLIAFLRRLRDLGQPPRSVTSKASASRAPKEVPLCPLMTDGETRNVTSLPGPTNWPLLGSLLEIFWKGGLKKQHDTLAEYHKKYGQIFRMKLGSFDSVHLGSPSLLEALYRTESAHPQRLEIKPWKAYRDHRNEAYGLMILEGQEWQRVRSAFQKKLMKPVEIMKLDKKINEVLADFLERMDELCDERGRIPDLYSELNKWSFESICLVLYEKRFGLLQKETEEEALTFITAIKTMMSTFGKMMVTPVELHKRLNTKVWQAHTLAWDTIFKSVKPCIDNRLQRYSQQPGADFLCDIYQQDHLSKKELYAAVTELQLAAVETTANSLMWILYNLSRNPQAQRRLLQEVQSVLPDNQTPRAEDLRNMPYLKACLKESMRLTPSVPFTTRTLDKPTVLGEYALPKGTVLSLNTQVLGSSEDNFEDSHKFRPERWLQKEKKINPFAHLPFGIGKRMCIGRRLAELQLHLALCWIIQKYDIVATDNEPVEMLHLGILVPSRELPIAFRPR val_MD_idx003763 val +pyruvate N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1 MATTHLDVCAVVPAAGFGRRMQTECPKQYLSIGNQTILEHSVHALLAHPRVKRVVIAISPGDSRFAQLPLANHPRITVVDGGEERADSVLAGLKAAGDAQWVLVHEAARPCLHQDDLARLLALSETSRTGGILAAPVRDTMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGATITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT val_MD_idx001628 val +3-methylcatechol OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O MEKRKIILDCDPGHDDAIAIMMAAKHPAIDLLGITIVAGNQTLDKTLINGLNVCQKLEINVPVYAGMPQPIMRQQIVADNIHGETGLDGPVFEPLTRQAESTHAVKYIIDTLMASDGDITLVPVGPLSNIAVAMRMQPAILPKIREIVLMGGAYGTGNFTPSAEFNIFADPEAARVVFTSGVPLVMMGLDLTNQTVCTPDVIARMERAGGPAGELFSDIMNFTLKTQFENYGLAGGPVHDATCIGYLINPDGIKTQEMYVEVDVNSGPCYGRTVCDELGVLGKPANTKVGITIDTDWFWGLVEECVRGYIKTH val_WT_idx011427 val +nitrocefin C[C@@H](N)c1ccccc1 MRVVVIGAGVIGLSTALCIHERYHSVLQPLDVKVYADRFTPFTTTDVAAGLWQPYTSEPSNPQEANWNQQTFNYLLSHIGSPNAANMGLTPVSGYNLFREAVPDPYWKDMVLGFRKLTPRELDMFPDYRYGWFNTSLILEGRKYLQWLTERLTERGVKFFLRKVESFEEVARGGADVIINCTGVWAGVLQPDPLLQPGRGQIIKVDAPWLKNFIITHDLERGIYNSPYIIPGLQAVTLGGTFQVGNWNEINNIQDHNTIWEGCCRLEPTLKDAKIVGEYTGFRPVRPQVRLEREQLRFGSSNTEVIHNYGHGGYGLTIHWGCALEVAKLFGKVLEERNLLTMPPSHL val_WT_idx007653 val +atp O=S([O-])[O-] MLNRRQILKSAGAAALGLGAGTLGWPGRHAFAADTVTLPFANGERPLVMYPGKRPLIGLTARPPQLETPFSVFDEGLITPNDAFFVRYHLAGIPLEIDPDAFRLEIKGKVGTPLSLSLQDLKNDFPASEVVAVNQCSGNSRGFVEPRVGGGQLANGAMGNARWRGVPLKAVLEKAGVQAGAKQVTFGGLDGPVIPETPDFVKALSIDHATDGEVMLAYSMNGADLPWLNGYPLRLVVPGYYGTYWVKHLNEITVIDKEFDGFWMKTAYRIPDNACACTEPGKAPTATIPINRFDVRSFITNVENGASVKAGEVPLRGIAFDGGYGITQVSVSADAGKSWTNATLDPGLGKYSFRGWKAVLPLTKGDHVLMCRATNARGETQPMQATWNPAGYMRNVVEATRVIAA val_WT_idx007950 val +l-tyrosine CCCCCCCC(=O)[O-] MMQEETFYSVRMRASMNGSHEDGGKHISGGERLIPFHEMKHTVNALLEKGLSHSRGKPDFMQIQFEEVHESIKTIQPLPVHTNEVSCPEEGQKLARLLLEKEGVSRDVIEKAYEQIPEWSDVRGAVLFDIHTGKRMDQTKEKGVRVSRMDWPDANFEKWALHSHVPAHSRIKEALALASKVSRHPAVVAELCWSDDPDYITGYVAGKKMGFQRITAMKEYGTEEGCRVFFIDGSNDVNTYIHDLEKQPILIEWEEDHDS val_MD_idx009161 val +(e)-phenylacetaldehyde oxime C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12 MLKVISSLLVYMTASVMAVASPLAHSGEPSGEYPTVNEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEAEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSANVLYGGCAVHELSRTSAGNVADADLAEWPTSVERIQKHYPEAEVVIPGHGLPGGLDLLQHTANVVKAHKNRSVAE val_WT_idx011809 val +piperacillin CC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C MTDQNNITVDLVVVGSGTGMAAALAAHELGMSTLIVEKSAYVGGSTARSGGAFWLPGSSILKDAGSADTPAKARTYLEALVGDDVSPERARTFIDQIPATIDMLRRTTPMKFMWAKGYSDYHPERPGGSAVGRTCECRPFDTAVLGPELARLRPGVMKSSFPMPVTGADYRWLNLMARTPRKSWPRIMLRAMQGVGGLALRRRYAAGGQALAAGMFAGVLQAGIPVWTDSTVTELITDGGRVTGARVLREGSAVTVTARRGIVLATGGFDHEMNWRRKFQSELLGEHLSLGAESNTGDGIRLAQDLGAGTGLMDQAWWFPAFAPLPGGDPTVMLAERSLPGCLLVDQTGERFINEATDYMSFGQQLLRREHAGNPVETMWMIFDQRYRNSYLLAAELFPRMPIPQSWYDAGIAHRGTDAEALGRQIGFDPATLVATIERFNGLADAGVDADFQRGASAYDRYYGDPTITPNPNLRPLDPGPLYAVKVVLSDLGTCGGVLCDVNGRVLREDGVPIDGLYAIGNTAANAFGKTYPGAGATIAQGLVYGHVAAQHAAGHT val_WT_idx007460 val +cefoxitin C[N+](C)(C)CCOP(=O)(O)OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(=N)nc2O)[C@H](O)[C@@H]1O MDDKPNPEALSDSSERLFSFGVIADVQFADLEDGFNFQGTRRAYYRHSLLHLQGAIEDWNNESSMPCCVLQLGDIIDGYNAQYNASKKSLELVMDMFKRLKVPVHHTWGNHEFYNFSREYLTHSKLNTKFLEDQIVHHPETMPSEDYYAYHFVPFPKFRFILLDAYDLSVLGVDQSSPKYEQCMKILREHNPNTELNSPQGLSEPQFVQFNGGFSQEQLNWLNEVLTFSDTNQEKVVIVSHLPIYPDASDNVCLAWNYRDALAVIWSHECVVCFFAGHTHDGGYSEDPFGVYHVNLEGVIETAPDSQAFGTVHVYPDKMMLKGRGRVPDRIMNYKKERAFHC val_MD_idx007648 val +nad+ O=C[O-] MKIVLVLYDAGKHAADEEKLYGCTENKLGIANWLKDQGHELITTSDKEGETSELDKHIPDADIIITTPFHPAYITKERLDKAKNLKLVVVAGVGSDHIDLDYINQTGKKISVLEVTGSNSVSVAEHVVMTMLVLVRNFVPAHEQIINHDWEVAAIAKDAYDIEGKTIATIGAGRIGYRVLERLLPFDPKELLYYDYQALPKEAEEKVGARRVENIEELVAQADIVTVNAPLHAGTKGLINKELLSKFKKGAWLVNTARGAICVAEDVAAALESGQLRGYGGDVWFPQPAPKDHPWRDMRNKYGAGNAMTPHYSGTTLDAQTRYAEGTKNILESFFTGKFDYRPQDIILLNGEYVTKAYGKHDKK val_MD_idx003911 val +5-formyl-3-hydroxy-2-methylpyridine-4-carboxylate OC[C@H]1O[C@H](OC[C@H]2O[C@H](OC[C@H]3O[C@H](O[C@]4(CO)O[C@H](CO)[C@@H](O)[C@@H]4O)[C@H](O)[C@@H](O)[C@@H]3O)[C@H](O)[C@@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@H]1O MSSQAQQRAPAYAPRDTHAERLAAADREAAARRDSSTNWTWYPEYHLAPYMGWMNDPTGLVHFRDHYHVFYQYHPYSAEWGPMHWGHMTSEDLVHWQHEKVALAPGDACDRNGCFSGTAVVHEDRMYVFYTGHFALDAATPSNPDAIFEQQCVAVSSDGVNFEKLGAVVRPPPGYVHFRDPKVWQQDGRWWMVCGARDVTKDLGQLLLFTTEDLLKWDDTNWQVLGMTEDKNVFMWECPDYFTIGSREDMKLLLFCPQGKKASEYNYRNRFQNGYTVGQWMPGGPWTVQREFRELDRGHDFYAAQTFLAADGQRRMLMAWCNMWESPMPTKQYGWSGCLTLPRELSYNEATGQLCMLPARELVGLRTPEMMIVPSLLVENNSDAQILENCTAYELDIAFNMETSTAEKYGLWLGSGAELYVDAQSKRLVLNRHYPQHMLSGYRSCELPIGLLLQLHVFIDRSSIEVFVNNGEATFSSRVFPDEGDRALRVFSVNGTADMVGGTMWKLKATVRH val_WT_idx011245 val +glycerone phosphate O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MAELLTPKIVIIGAGPTGLGAAVRLTELGYKNWHLYECNDTPGGLSRSFLDENGFTWDLGGHVIFSHYQYFDDVMDWAVQGWNVLQRESWVWVRGRWVPYPFQNNIHRLPEQDRKRCLDELVRSHARKYAEPPNNFEESFTRQFGEGIADIFMRPYNFKVWALPPCLMSTEWVGERVAPVDLERIRQNIQENRDDLGWGPNATFRFPQRGGTGIIYHAIKAKLPSEKLTFNSGFQAIAIDADAKTITFSNGEVVSYDYLISTVPFDDLLRMTKGTGFKGYDEWPAIADKMVYSSTNVIGIGVKGTPPPHLKTACWLYFPEDTSPFYAATVFSNYSKYNAPEGHWSLMLEVSESKYKPVNHSALIEDCIVGCLASNLLRPKDLLVSKWHYRIEKGYPTPFIGRNNLLEKAQPELMSRCIYSRGRFGAWRYEVGNQDHSFMQGVEAIDHVLGLATEETTVANPGRVNGTRATTRFGLLQKDM val_MD_idx008975 val +4-coumaric acid O=C(O)Cc1cccc(O)c1 MTTPLPLEPIETASRDELTALQLERLKWSLRHAYDHSPVYRRKFDEAGVHPDDLKTLADLSRFPFTTKGDLRDSYPFGMFAVPQDRISRIHASSGTTGKPTVVGYTAADIDTWANLVARSIRAAGARRGDKVHVSYGYGLFTGGLGAHYGAERAGLTVIPFGGGQTEKQVQLIQDFRPDIIMVTPSYMLSIADEIERQGLDPVQSSLRIGIFGAEPWTNDMRVAIEQRMGIDAVDIYGLSEVMGPGVASECVETKDGPTIWEDHFYPEIIDPETGEVLPDGELGELVFTSLTKEALPIIRYRTRDLTRLLPGTARTMRRMEKITGRSDDMMIVRGVNVFPTQIEEQLLKQRALAPHYQIVLTKEGPLDVLTLNVEPCPETAPDTAAIQVAKQALAYDIKSLIGVTAVINVLPVNGIERSVGKARRVVDKRKG val_WT_idx013964 val +diphosphate CC(C)=CCC/C(C)=C/CO MSSKQQFVALSDGHFIPALGFGTYKPNEVPKSKSVEATKLAIGVGYRHIDTAYVYHVEEEIGQAIQSKIKAGDVKREDMFITTKLWCTCFRPELVRPSLEKSLKNLQLDYVDLYIMHFPVPMKSGNNDFPADGQGKLLLDTVDFCATWEALETCKDAGLVKSIGVSNFNHRQLERILNKPGLKYKPVCNQVECHIYNNQSKLLDYCKSKDIVLVAFGALGTQRYKECVDQNSPVLLNDPVLCDVAKKNKRSPALIALRYLVQRGVVPLAQSFKENEMKENLQVFEFQLSSEDMKTLEGLNKNFRYLPVKCFADHPEYPYSEEY val_WT_idx005867 val +methylglyoxal CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MDTTVPTFSLAELQQGLHQDEFRRCLRDKGLFYLTDCGLTDTELKSAKDLVIDFFEHGSEAEKRAVTSPVPTMRRGFTGLESESTAQITNTGSYSDYSMCYSMGTADNLFPSGDFERIWTQYFDRQYTASRAVAREVLRATGTEPDGGVEAFLDCEPLLRFRYFPQVPEHRSAEEQPLRMAPHYDLSMVTLIQQTPCANGFVSLQAEVGGAFTDLPYRPDAVLVFCGAIATLVTGGQVKAPRHHVAAPRRDQIAGSSLTSSVFFLRPNADFTFSVPLARECGFDVSLDGETATFQDWIGGNYVNIRRTSKA val_MD_idx000609 val +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 MNTALAQQIANEGGVEAWMIAQQHKSLLRFLTCGSVDDGKSTLIGRLLHDTRQIYEDQLSSLHNDSKRHGTQGEKLDLALLVDGLQAEREQGITIDVAYRYFSTEKRKFIIADTPGHEQYTRNMATGASTCELAILLIDARKGVLDQTRRHSFISTLLGIKHLVVAINKMDLVDYSEETFTRIREDYLTFAGQLPGNLDIRFVPLSALEGDNVASQSESMPWYSGPTLLEVLETVEIQRVVDAQPMRFPVQYVNRPNLDFRGYAGTLASGRVEVGQRVKVLPSGVESNVARIVTFDGDREEAFAGEAITLVLTDEIDISRGDLLLAADEALPAVQSASVDVVWMAEQPLSPGQSYDIKIAGKKTRARVDGIRYQVDINNLTQREVENLPLNGIGLVDLTFDEPLVLDRYQQNPVTGGLIFIDRLSNVTVGAGMVHEPVSQATAAPSEFSAFELELNALVRRHFPHWGARDLLGDK val_WT_idx002839 val +p-nitrophenyl-beta-d-glucoside OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O MTSQSTTPLGNLEETPKPDIRFPSDFVWGVATASFQIEGSTTADGRGPSIWDTFCATPGKVENGDTGDPACDHYNRYRDDVALMRELGVGAYRFSIAWPRIQPEGKGTPVEAGLDFYDRLVDCLLEAGIEPWPTLYHWDLPQALEDAGGWPNRDTAKRFADYAEIVYRRLGDRITNWNTLNEPWCSAFLGYASGVHAPGRQEPAAALAAAHHLMLGHGLAAAVMRDLAGQAGRSVRIGVAHNQTTVRPYTDSEADRDAARRIDALRNRIFTEPLVKGRYPEDLIEDVAAVTDYSFVQDGDLKTISANLDMMGVNFYYPSWVSGNRENGGSDRLPDEGYSPSVGSEHVVEVDPGLPVTAMGWPIDPTGLYDTLTRLANDYPGLPLYITENGAAFEDKVVDGAVHDTERIAYLDSHLRAAHAAIEAGVPLKGYFAWSFMDNFEWAFGYGKRFGIVHVDYESQTRTVKDSGWWYSRVMRNGGIFGQE val_MD_idx006963 val +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 STPAITLENPDIKYPLRLIDKEVVNHDTRRFRFALPSPEHILGLPVGQHIYLSARIDGNLVIRPYTPVSSDDDKGFVDLVIKVYFKDTHPKFPAGGKMTQYLESMKIGDTIEFRGPNGLLVYQGKGKFAIRPDKKSSPVIKTVKSVGMIAGGTGITPMLQVIRAIMKDPDDHTVCHLLFANQTEKDILLRPELEELRNEHSARFKLWYTVDRAPEAWDYSQGFVNEEMIRDHLPPPEEEPLVLMCGPPPMIQYACLPNLERVGHPKERCFAF val_MD_idx000890 val +androst-4-ene-3,17-dione O=[N+]([O-])c1ccc(Cl)c2nonc12 MGDNIVLYYFDARGKAELIRLIFAYLGIEYTDKRFGVNGDAFVEFKNFKKEKDTPFEQVPILQIGDLILAQSQAIVRYLSKKYNICGESELNEFYADMIFCGVQDIHYKFNNTNLFKQNETTFLNEDLPKWSGYFEKLLKKNHTNNNNDKYYFVGNNLTYADLAVFNLYDDIETKYPSSLKNFPLLKAHNEFISNLPNIKNYITNRKESVY val_WT_idx002371 val +geranyl diphosphate NCCCC[C@H](N)C(=O)O MSLGIRYLALLPLFVITACQQPVNYNPPATQVAQVQPAIVNNSWIEISRSALDFNVKKVQSLLGKQSSLCAVLKGDAYGHDLSLVAPIMIENNVKCIGVTNNQELKEVRDLGFKGRLMRVRNATEQEMAQATNYNVEELIGDLDMAKRLDAIAKQQNKVIPIHLALNSGGMSRNGLEVDNKSGLEKAKQISQLANLKVVGIMSHYPEEDANKVREDLARFKQQSQQVLEVMGLERNNVTLHMANTFATITVPESWLDMVRVGGIFYGDTIASTDYKRVMTFKSNIASINYYPKGNTVGYDRTYTLKRDSVLANIPVGYADGYRRVFSNAGHALIAGQRVPVLGKTSMNTVIVDITSLNNIKPGDEVVFFGKQGNSEITAEEIEDISGALFYEMYILWGATNQRVLVD val_MD_idx008602 val +fumarate CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O MAQLSFNAALKMNALGNKAIHDPTNCRAKSERQMMWVCSRSGRTRVKMSRGSGGPGPVVMMSSSTGTSKVVSETSSTIVDDIPRLSANYHGDLWHHNVIQTLETPFRESSTYQERADELVVKIKDMFNALGDGDISPSAYDTAWVARLATISSDGSEKPRFPQALNWVFNNQLQDGSWGIESHFSLCDRLLNTTNSVIALSVWKTGHSQVQQGAEFIAENLRLLNEEDELSPDFQIIFPALLQKAKALGINLPYDLPFIKYLSTTREARLTDVSAAADNIPANMLNALEGLEEVIDWNKIMRFQSKDGSFLSSPASTACVLMNTGDEKCFTFLNNLLDKFGGCVPCMYSIDLLERLSLVDNIEHLGIGRHFKQEIKGALDYVYRHWSERGIGWGRDSLVPDLNTTALGLRTLRMHGYNVSSDVLNNFKDENGRFFSSAGQTHVELRSVVNLFRASDLAFPDERAMDDARKFAEPYLREALATKISTNTKLFKEIEYVVEYPWHMSIPRLEARSYIDSYDDNYVWQRKTLYRMPSLSNSKCLELAKLDFNIVQSLHQEELKLLTRWWKESGMADINFTRHRVAEVYFSSATFEPEYSATRIAFTKIGCLQVLFDDMADIFATLDELKSFTEGVKRWDTSLLHEIPECMQTCFKVWFKLMEEVNNDVVKVQGRDMLAHIRKPWELYFNCYVQEREWLEAGYIPTFEEYLKTYAISVGLGPCTLQPILLMGELVKDDVVEKVHYPSNMFELVSLSWRLTNDTKTYQAEKARGQQASGIACYMKDNPGATEEDAIKHICRVVDRALKEASFEYFKPSNDIPMGCKSFIFNLRLCVQIFYKFIDGYGIANEEIKDYIRKVYIDPIQV val_WT_idx004199 val +propionaldehyde C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](C(=O)N(C)C)C3)[C@H](C)[C@H]12 MKIALVISFGLLLFTNMVCADDSLPELDIQKIEDGVYLYTAYEKIEGWGLVGSNGLVVLDNKNAYLIDTPISATDTEKLVKWIDAQGFTAKASISTHFHTDSTGGIAFLNSKSIPTYASKLTNQLLKNKGEEQATHSFGKNPYWLLKNKIEAFYPGAGHTPDNLVVWLPKQKILFGGCFVKPEGLGNLSHAVIAEWPASAEKLIARYSNATMVVPGHGKVGDASLLEKTRQRAVEALAAKK val_WT_idx012085 val +isomaltose O/N=C\Cc1ccc(O)cc1 MDLLLIIAGLVAAAAFFFLRSTTKKSLRLPPGPKGLPIIGNLHQMEKFNPQHFLFRLSKLYGPIFTMKIGGRRLAVISSAELAKELLKTQDLNFTARPLLKGQQTMSYQGRELGFGQYTAYYREMRKMCMVNLFSPNRVASFRPVREEECQRMMDKIYKAADQSGTVDLSELLLSFTNCVVCRQAFGKRYNEYGTEMKRFIDILYETQALLGTLFFSDLFPYFGFLDNLTGLSARLKKAFKELDTYLQELLDETLDPNRPKQETESFIDLLMQIYKDQPFSIKFTHENVKAMILDIVVPGTDTAAAVVVWAMTYLIKYPEAMKKAQDEVRSVIGDKGYVSEEDIPNLPYLKAVIKESLRLEPVIPILLHRETIADAKIGGYDIPAKTIIQVNAWAVSRDTAAWGDNPNEFIPERFMNEHKGVDFKGQDFELLPFGSGRRMCPAMHLGIAMVEIPFANLLYKFDWSLPKGIKPEDIKMDVMTGLAMHKKEHLVLAPTKHI val_WT_idx006889 val +feruloyl-coa CCN1CCN(C(O)=N[C@@H](C(O)=N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O MKKLFVLCVCFFCSITAAGAALPDLKIEKLEEGVFVHTSFEEVNGWGVVTKHGLVVLVNTDAYLIDTPFTATDTEKLVNWFVERGYEIKGTISSHFHSDSTGGIEWLNSQSIPTYASELTNELLKKSGKVQAKYSFSEVSYWLVKNKIEVFYPGPGHTQDNLVVWLPESKILFGGCFIKPHGLGNLGDANLEAWPKSAKILMSKYGKAKLVVSSHSEKGDASLMKRTWEQALKGLKESKKTSSPSN val_WT_idx012154 val +nadph O=Cc1ccc([N+](=O)[O-])cc1 MPIVSGFKVGPIGFGLMGLTWKPKQTPDEEAFEVMNYALSQGSNYWDAGEFYGVDPPTSNLDLLARYFEKYPENANKVFLSVKGGLDFKTLVPDGNPDFVSKSVENVIAHLRGTKKLDLFQCARVDPNVPIETTMKTLKGFVDSGKISCVGLSEVSAETIKRAHAVVPIAAVEVEYSLFSRDIETNGIMDICRKLSIPIIAYSPFCRGLLTGRIKTVEDLKEFAKSFPFLEYLDRFSPDVFAKNLPFLQAVEQLAKKFGMTMPEFSLLFIMASGNGLVIPIPGSTSVSRTKSNLNALNKSLSPEQFKEAKEVLSKYPIYGLRYNEQLAGTLSV val_WT_idx000897 val +nadph Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O MSGKLTVITGPMYSGKTTELLSFVEIYKLGKKKVAVFKPKIDSRYHSTMIWSHSGNGVEAHVIERPEEMRKYIEEDTRGVFIDEVQFFNPSLFEVVKDLLDRGIDVFCAGLDLTHKQNPFETTALLLSLADTVIKKKAVCHRCGEYNATLTLKVAGGEEEIDVGGQEKYIAVCRDCYNTLKKRV val_MD_idx001352 val +ceftazidime CN1CCC[C@H]1c1cccnc1 MTEKIYDAIVVGAGFSGLVAARELSAQGRSVLIIEARHRLGGRTHVVNFLGRPVEIGGAGVHWCQPHVFAEMQRYGFGFKEAPLADLDKAYMVFADGQKIDVPPATFDEEYTTAFEKFCSRSRELFPRPYSPLDNHEVSNLDGVSARDHLESLGLNELQLASMNAELTLYGGAPTTELSYPSFVKFHALASWDTITFTDSEKRYHVQGGTNALCQAIFDDCRADSEFGVPVEAVAQTDNGVTVTLADKRVFRALTCVLTLPTKVYADVRFEPPLPPEKRAFIEHAEMADGAELYVHVRQNLGNTFTFCDDPNPFNAVQTYAYDDELGTILKITIGRQSLINLENFDAIAAEIRKIHGDVEVLEALPYNWAMDEYARTSYPAMRKGWFSRYKDMAKPENRLFFAGSATADGWHEYIDGAIESGIRVGREIRHFMKATA val_WT_idx007823 val +ferricenium hexafluorophosphate N=C(NCCC[C@H](N)C(=O)O)N[C@@H](CC(=O)O)C(=O)O MASEARGDKLWGGRFSGSTDPIMEKLNSSIAYDQRLSEVDIQGSMAYAKALEKAGILTKTELEKILSGLEKISEEWSKGVFVVKQSDEDIHTANERRLKELIGDIAGKLHTGRSRNDQVVTDLKLFMKNSLSIISTHLLQLIKTLVERAAIEIDVILPGYTHLQKAQPIRWSQFLLSHAVALTRDSERLGEVKKRINVLPLGSGALAGNPLDIDREMLRSELEFASISLNSMDAISERDFVVEFLSFATLLMIHLSKMAEDLIIYSTSEFGFLTLSDAFSTGSSLMPQKKNPDSLELIRSKAGRVFGRLASILMVLKGLPSTYNKDLQEDKEAVFDVVDTLTAVLQVATGVISTLQISKENMEKALTPEMLATDLALYLVRKGVPFRQAHTASGKAVHLAETKGITINKLSLEDLKSISPQFSSDVSQVFNFVNSVEQYTALAGTAKSSVTTQIEQLRELMKKQKEQA val_WT_idx004241 val +penicillin g CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)Cc3cccs3)[C@H]2SC1 MVKKSLRQFTLMATATVTLLLGSVPLYAQTADVQQKLAELERQSGGRLGVALINTADNSQILYRADERFAMCSTSKVMAVAAVLKKSESEPNLLNQRVEIKKSDLVNYNPIAEKHVDGTMSLAELSAAALQYSDNVAMNKLISHVGGPASVTAFARQLGDETFRLDRTEPTLNTAIPGDPRDTTSPRAMAQTLRNLTLGKALGDSQRAQLVTWMKGNTTGAASIQAGLPASWVVGDKTGSGDYGTTNDIAVIWPKDRAPLILVTYFTQPQPKAESNRDVLASAAKIVTNGL val_MD_idx007420 val +n-acetyl-ser-asp-lys-pro N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MADCCTPRKKLCWCVLLFFLVAGITGGAIGIYKWHYSGLNRWHGAGSTADFQKIIQERCDTYTQTIRPGSRSRNCQAIRQAFMSAFISKDPCKATKEDYNSLINLAPPTVPCGQQVFWSKTKELAHEYAKRRRLMTLEDTLLGYLAAGLRWCGEPGSSDLNIWSCPDWRKDCRTNYLSVFWEVLSERFAESACNTVRVVLNGSLENAFDSMSIFGRVEAPNLRPQVELEAWLVHDTGKPPSDSCSGSSIRKLKSILDGRNVKFRCMDNLSRDQFLQRS val_MD_idx007147 val +2,6-dimethoxyphenol N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1 MSLSNKLTLDKLDVKGKRVVMRVDFNVPMKNNQITNNQRIKAAVPSIKFCLDNGAKSVVLMSHLGRPDGVPMPDKYSLEPVAVELKSLLGKDVLFLKDCVGPEVEKACANPAAGSVILLENLRFHVEEEGKGKDASGNKVKAEPAKIEAFRASLSKLGDVYVNDAFGTAHRAHSSMVGVNLPQKAGGFLMKKELNYFAKALESPERPFLAILGGAKVADKIQLINNMLDKVNEMIIGGGMAFTFLKVLNNMEIGTSLFDEEGAKIVKDLMSKAEKNGVKITLPVDFVTADKFDENAKTGQATVASGIPAGWMGLDCGPESSKKYAEAVTRAKQIVWNGPVGVFEWEAFARGTKALMDEVVKATSRGCITIIGGGDTATCCAKWNTEDKVSHVSTGGGASLELLEGKVLPGVDALSNI val_WT_idx002737 val +mezlocillin sodium CN(C)C(=N)NCCCC(N)C(=O)O MAGLGHPAAFGRATHAVVRALPESLGQHALRSAKGEEVDVARAERQHQLYVGVLGSKLGLQVVELPADESLPDCVFVEDVAVVCEETALITRPGAPSRRKEVDMMKEALEKLQLNIVEMKDENATLDGGDVLFTGREFFVGLSKRTNQRGAEILADTFKDYAVSTVPVADGLHLKSFCSMAGPNLIAIGSSESAQKALKIMQQMSDHRYDKLTVPDDIAANCIYLNIPNKGHVLLHRTPEEYPESAKVYEKLKDHMLIPVSMSELEKVDGGLTCCSVLINKKVDS val_MD_idx007463 val +nad+ NCCCC[C@H](N)C(=O)O MALSAIGFEGYEKRLEVTFFEPSIFQDSKGLGLRALTKSQLDEILTPAACTIVSSLSNDQLDSYVLSESSFFVYPYKVIIATCGTTKLLLSIPPLLKLAGELSLSVKSVKYTRGSFLCPGGQPFPHRSFSEEVSVLDGHFTQLGLNSVAYLMGNDDETKKWHVYAASAQDSSNCNNNVYTLEMCMTGLDREKAAVFYKDEADKTGSMTDNSGIRKILPKSEICDFEFEPCGYSMNSIEGDAISTIHVTPEDGFSYASFEAVGYDFNTLDLSQLVTRVLSCFEPKQFSVAVHSSVGANSYKPEITVDLEDYGCRERTFESLGEESGTVMYQTFEKLGKYCGSPRSTLKCEWSSNNSCSSEDEKDEGI val_MD_idx002066 val +cu2+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKISRETLHQLIENKLCQAGLKREHAATVAEVLVYADARGIHSHGAVRVEYYAERISKGGTNREPEFRLEETGPCSAILHADNAAGQVAAKMGMEHAIKTAQQNGVAVVGISRMGHSGAISYFVQQAARAGFIGISMCQSAPMVVPFGGAEIYYGTNPLAFAAPGEGDEILTFDMATTVQAWGKVLDARSRNMSIPDTWAVDKNGVPTTDPFAVHALLPAAGPKGYGLMMMIDVLSGVLLGLPFGRQVSSMYDDLHAGRNLGQLHIVINPNFFSSSELFRQHLSQTMRELNAITPAPGFNQVYYPGQDQDIKQRKAAVEGIEIVDDIYQYLISDALYNTSYETKNPFAQ val_MD_idx002934 val +sucrose CC(=O)C(=O)[O-] MTKVETRLEILDVTLRDGEQTRGVSFSTSEKLNIAKFLLQKLNVDRVEIASARVSKGELETVQKIMEWAATEQLTERIEILGFVDGNKTVDWIKDSGAKVLNLVTKGSLHHLEKQLGKTPKEFFTDVSFVIEYAIKSGLKINVYLEDWSNGFRNSPDYVKSLVEHLSKEHIERIFLPDTLGVLSPEETFQGVDSLIQKYPDIHFEFHGHNDYDLSVANSLQAIRAGVKGLHASINGLGERAGNTPLEALVTTIHDKSNSKTNINEIAITEASRLVEVFSGKRISANRPIVGEDVFTQTAGVHADGDKKGNLYANPILPERFGRKRSYALGKLAGKASISENVKQLGMVLSEVVLQKVLERVIELGDQNKLVTPEDLPFIIADVSGRTGEKVLTIKSCNIHSGIGIRPHAQIELEYQGKIHKEISEGDGGYDAFMNALTKITNRLGISIPKLIDYEVRIPPGGKTDALVETRITWNKSLDLEEDQTFKTMGVHPDQTVAAVHATEKMLNQILQPWQI val_MD_idx005220 val +levisoprenaline N[C@@H](Cc1ccc(O)cc1)C(=O)O MPTPSAPSPQPKGFRRAVSEQDAKQAEAVTSPRWIGRRQSLIEDARKEREAAAAAAAAAVASSEPGNPLEAVVFEERDGNAVLNLLFSLRGTKPSSLSRAVKVFETFEAKIHHLETRPAQRPLAGSPHLEYFVRFEVPSGDLAALLSSVRRVSDDVRSAREDKVPFFPRKVSELDKCHHLVTKFDPDLDLDHPGFSDQVYRQRRKLIAEIAFQYKHGEPIPHVEYTAEEIATFKEVYVTLKGLYATHACREHLEGFQLLERYCGYREDSIPQLEDVSRFLKERTGFQLRPVAGLLSARDFLASLAFRVFQCTQYIRHASSPMHSPEPDCCHELLGHVPMLADRTFAQFSQDIGLASLGASDEEIEKLSTVYFFTVEFGLCKQNGELKAYGAGLLSSYGELLHSLSEEPEVRAFDPDTAAVQPYQDQTYQPVYFVSESFNDAKDKLRNYASRIQRPFSVKFDPYTLAIDVLDSPHTIQRSLEGVQDELHTLAHALSAIS val_MD_idx003784 val +h2o2 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccc(Cl)cc1 MEGKVYHFRVKFGDTDAAGIVFYPNYYKWMDEACHHFLTELGFPTSELIDKKIGFPIVEATCQFKAPLLFADHVFIRTSIRELKDKSFILEHHFIKQGRVIASGHEKRVWANFSNGKLAVCPIPSSVRVAFANIGTCE val_WT_idx003032 val +atp O=C(CO)[C@@H](O)[C@H](O)[C@@H](O)C(=O)[O-] MSAAVASLFSLSGKTAIVTGGTRGIGQAMAFALAEAGADIILIQRDESNTSTRDEIVNRIGKKAWIHVAELSNRESIKGVIPALTSQGLKPEILLNCAGIQRRHPSEKFPDEDWDEVIQVNLTSVFTLCREFGAYLLARDESEFPTGRRGAIINVASLLTFQGGITVPAYAASKGGVAQLTKALSNEWVAKGINVNAIAPGYIATDMNTALINDSNRNAGIMARIPAGRWGKPEDFKGVIVFLASQASSYVSGEIITVDGGWMGR val_WT_idx005911 val +nadph N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2 MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPMIMGRHTWESIGRPLPGRKNIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNSHSYCFEILERR val_MD_idx000851 val +2-phospho-d-glycerate C/C(=C\C(=O)O)C(=O)O MKIVDVLCTPGLTGFYFDDQRAIKKGAGHDGFTYTGSTVTEGFTQVRQKGESISVLLVLEDGQVAHGDCAAVQYSGAGGRDPLFLAKDFIPVIEKEIAPKLIGREITNFKPMAEEFDKMTVNGNRLHTAIRYGITQAILDAVAKTRKVTMAEVIRDEYNPGAEINAVPVFAQSGDDRYDNVDKMIIKEADVLPAALINNVEEKLGLKGEKLLEYVKWLRDRIIKLRVREDYAPIFHIDVYGTIGAAFDVDIKAMADYIQTLAEAAKPFHLRIEGPMDVEDRQKQMEAMRDLRAELDGRGVDAELVADEWCNTVEDVKFFTDNKAGHMVQIKTPDLGGVNNIADAIMYCKANGMGAYCGGTCNETNRSAEVTTNIGMACGARQVLAKPGMGVDEGMMIVKNEMNRVLALVGRRK val_MD_idx008416 val +nadp+ CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MTNATIAPTTTAAPVTKSVDAPTADENTPLFSPSLISPDVLAVLPADYTIRPLCRSDYKRGYLDVLRVLTTVGDINEEQWNSRYEWIRARSDEYYLLVVCDGEGRIVGTGSLVVERKFIHSLGMVGHIEDIAVEKGQQGKKLGLRIIQALDYVAEKVGCYKTILDCSEANEGFYIKCGFKRAGLEMAHRY val_MD_idx001042 val +(s)-camphorquinone Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C MGWDLGTRLFQRQEQRSRLSRIWLEKTRVFLEGSTRTPALPHCLFWLLQVPSTQDPLFPGYGPQCPVDLAGPPCLRPLFGGLGGYWRALQRGREGRTMTSRASELSPGRSVTAGIIIVGDEILKGHTQDTNTFFLCRTLRSLGVQVCRVSVVPDEVATIAAEVTSFSNRFTHVLTAGGIGPTHDDVTFEAVAQAFGDELKPHPKLEAATKALGGEGWEKLSLVPSSARLHYGTDPCTGQPFRFPLVSVRNVYLFPGIPELLRRVLEGMKGLFQNPAVQFHSKELYVAADEASIAPILAEAQAHFGRRLGLGSYPDWGSNYYQVKLTLDSEEEGPLEECLAYLTARLPQGSLVPYMPNAVEQASEAVYKLAESGSSLGKKVAGALQTIETSLAQYSLTQLCVGFNGGKDCTALLHLFHAAVQRKLPDVPNPLQILYIRSISPFPELEQFLQDTIKRYNLQMLEAEGSMKQALGELQARHPQLEAVLMGTRRTDPYSCSLCPFSPTDPGWPAFMRINPLLDWTYRDIWDFLRQLFVPYCILYDRGYTSLGSRENTVRNPALKCLSPGGHPTYRPAYLLENEEEERNSRT val_WT_idx010078 val +d-gln O=C=O MSPQTETKASVGFKAGVKDYKLTYYTPEYETKDTDILAAFRVSPQPGVPPEEAGAAVAAESSTGTWTTVWTDGLTSLDRYKGRCYHIEPVAGEDNQWICYVAYPLDLFEEGSVTNMFTSIVGNVFGFKALRALRLEDLRIPPTYSKTFQGPPHGIQVERDKLNKYGRPLLGCTIKPKLGLSAKNYGRACYECLRGGLDFTKDDENVNSQPFMRWRDRFVFCAEAIYKSQAETGEIKGHYLNATAGTCEEMIKRAVFARELGVPIVMHDYLTGGFTANTTLAHYCRDNGLLLHIHRAMHAVIDRQKNHGMHFRVLAKALRMSGGDHIHSGTVVGKLEGEREMTLGFVDLLRDDFIEKDRARGIFFTQDWVSMPGVIPVASGGIHVWHMPALTEIFGDDSVLQFGGGTLGHPWGNAPGAAANRVALEACVQARNEGRDLAREGNEIIRAACKWSPELAAACEVWK val_WT_idx012646 val +l-lactate Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C MAAALLARASGPARRALCPRAWRQLHTIYQSVELPETHQMLLQTCRDFAEKELFPIAAQVDKEHLFPAAQVKKMGGLGLLAMDVPEELGGAGLDYLAYAIAMEEISRGCASTGVIMSVNNSLYLGPILKFGSKEQKQAWVTPFTSGDKIGCFALSEPGNGSDAGAASTTARAEGDSWVLNGTKAWITNAWEASAAVVFASTDRALQNKGISAFLVPMPTPGLTLGKKEDKLGIRGSSTANLIFEDCRIPKDSILGEPGMGFKIAMQTLDMGRIGIASQALGIAQTALDCAVNYAENRMAFGAPLTKLQVIQFKLADMALALESARLLTWRAAMLKDNKKPFIKEAAMAKLAASEAATAISHQAIQILGGMGYVTEMPAERHYRDARITEIYEGTSEIQRLVIAGHLLRSYRS val_WT_idx001689 val +dutp Cc1ccncc1C(=N)O MESGFTSKDTYLSHFNPRDYLEKYYKFGSRHSAESQILKHLLKNLFKIFCLDGVKGDLLIDIGSGPTIYQLLSACESFKEIVVTDYSDQNLQELEKWLKKEPEAFDWSPVVTYVCDLEGNRVKGPEKEEKLRQAVKQVLKCDVTQSQPLGAVPLPPADCVLSTLCLDAACPDLPTYCRALRNLGSLLKPGGFLVIMDALKSSYYMIGEQKFSSLPLGREAVEAAVKEAGYTIEWFEVISQSYSSTMANNEGLFSLVARKLSRPL val_WT_idx007998 val +leu-cys OC[C@H]1O[C@@H](n2cnc3cncnc32)[C@H](O)[C@@H]1O MAKNVVLDHDGNLDDFVAMVLLASNTEKVRLIGALCTDADCFVENGFNVTGKIMCLMHNNMNLPLFPIGKSAATAVNPFPKEWRCLAKNMDDMPILNIPENVELWDKIKAENEKYEGQQLLADLVMNSEEKVTICVTGPLSNVAWCIDKYGEKFTSKVEECVIMGGAVDVRGNVFLPSTDGTAEWNIYWDPASAKTVFGCPGLRRIMFSLDSTNTVPVRSPYVQRFGEQTNFLLSILVGTMWAMCTHCELLADGDGYYAWDALTAAYVVDQKVANVDPVPIDVVVDKQPNEGATVRTDAEKYPLTFVARNPEAEFFLDMLLRSARAC val_MD_idx007093 val +succinyl-coa Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MVSLEKNDHLMLARQLPLKSVALILAGGRGTRLKDLTNKRAKPAVHFGGKFRIIDFALSNCINSGIRRMGVITQYQSHTLVQHIQRGWSFFNEEMNEFVDLLPAQQRMKGENWYRGTADAVTQNLDIIRRYKAEYVVILAGDHIYKQDYSRMLIDHVEKGARCTVACMPVPIEEASAFGVMAVDENDKIIEFVEKPANPPSMPNDPSKSLASMGIYVFDADYLYELLEEDDRDENSSHDAGKDLIPKITEAGLAYAHPFPLSCVQSDPDAEPYWRDVGTLEAYWKANLDLASVVPELDMYDRNWPIRTYNESLPPAKFVQDRSGSHGMTLNSLVSGGCVISGSVVVQSVLFSRVRVNSFCNIDSAVLLPEVWVGRSCRLRRCVIDRACVIPEGMVIGENAEEDARRFYRSEEGIVLVTREMLRKLGHKQER val_MD_idx006464 val +7-methoxycoumarin NC(Cc1c[nH]c2ccc(F)cc12)C(=O)O MPVDKNLRDLEPGIHTDLEGRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQSQTSELWLKLLAHELRAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVLETLTPSEYMGFRDVLGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAGQARLREVLEAPSLYEEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPVFERIYENTDRYWREYSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTGGSSGVGFLQQALALTFFPELFDVRTSVGVDNRPPQGSADAGKR val_MD_idx003567 val +cellobiose OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O MAKIIFPEDFIWGAATSSYQIEGAFNEDGKGESIWDRFSHTPGKIENGDTGDIACDHYHLYREDIELMKEIGIRSYRFSTSWPRILPEGKGRVNQKGLDFYKRLVDNLLKANIRPMITLYHWDLPQALQDKGGWTNRDTAKYFAEYARLMFEEFNGLVDLWVTHNEPWVVAFEGHAFGNHAPGTKDFKTALQVAHHLLLSHGMAVDIFREEDLPGEIGITLNLTPAYPAGDSEKDVKAASLLDDYINAWFLSPVFKGSYPEELHHIYEQNLGAFTTQPGDMDIISRDIDFLGINYYSRMVVRHKPGDNLFNAEVVKMEDRPSTEMGWEIYPQGLYDILVRVNKEYTDKPLYITENGAAFDDKLTEEGKIHDEKRINYLGDHFKQAYKALKDGVPLRGYYVWSLMDNFEWAYGYSKRYGLIYVDYENGNRRFLKDSALWYREVIEKGQVEAN val_MD_idx006950 val +udp-d-glucose CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MALLTAAARLLGTKNASCLVLAARHASASSTNLKDILADLIPKEQARIKTFRQQHGKTVVGQITVDMMYGGMRGMKGLVYETSVLDPDEGIRFRGFSIPECQKLLPKAKGGEEPLPEGLFWLLVTGHIPTEEQVSWLSKEWAKRAALPSHVVTMLDNFPTNLHPMSQLSAAVTALNSESNFARAYAQGISRTKYWELIYEDSMDLIAKLPCVAAKIYRNLYREGSGIGAIDSNLDWSHNFTNMLGYTDHQFTELTRLYLTIHSDHEGGNVSAHTSHLVGSALSDPYLSFAAAMNGLAGPLHGLANQEVLVWLTQLQKEVGKDVSDEKLRDYIWNTLNSGRVVPGYGHGVLRKTDPRYTCQREFALKHLPNDPMFKLVAQLYKIVPNVLLEQGKAKNPWPNVDAHSGVLLQYYGMTEMNYYTVLFGVSRALGVLAQLIWSRALGFPLERPKSMSTEGLMKFVDSKSG val_MD_idx005165 val +nadph O=P(O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O MGVSAVLLPLCLLSGVTSGLAVPASRNQSTCDTVDQGYQCFSETSHLWGQYAPFFSLANESAISPDVPAGCRVTFAQVLSRHGARYPTDSKGKKYSALIEEIQQNATTFDGKYAFLKTYNYSLGADDLTPFGEQELVNSGIKFYQRYESLTRNIIPFIRSSGSSRVIASGKKFIEGFQSTKLKDPRAQPGQSSPKIDVVISEASSSNNTLDPGTCTVFEDSELADAVEANFTATFVPSIRQRLENDLSGVSLTDTEVTYLMDMCSFDTISTSTVDTKLSPFCDLFTHEEWINYDYLQSLKKYYGHGAGNPLGPTQGVGYANELIARLTHSPVHDDTSSNHTLDSNPATFPLNSTLYADFSHDNGIISILFALGLYNGTKPLSTTTVENITQTDGFSSAWTVPFASRLYVEMMQCQAEQEPLVRVVVNDRVVPLHGCPVDALGRCTRDSFVRGLSFARSGGDWAECFA val_WT_idx010789 val +3,5-dimethoxybenzaldehyde N#CCCCCC(=N)O MDGIHDLGGRAGLGPIKPESDEPVFHSDWERSVLTMFPAMALAGAFNLDQFRGAMEQIPPHDYLTSQYYEHYMHAMIHHGIEAGIFDSDELDRRTQYYMDHPDDTTPTRQDPQLVETISQLITHGADYRRPTDTEAAFAVGDKVIVRSDASPNTHTRRAGYVRGRVGEVVATHGAYVFPDTNALGAGESPEHLYTVRFSATELWGEPAAPNVVNHIDVFEPYLLPA val_MD_idx008286 val +1-phenyl-1-propanone CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CCCC(=O)O MSANFTDKNGRQSKGVLLLRTLAMPSDTNANGDIFGGWIMSQMDMGGAILAKEIAHGRVVTVAVESMNFIKPISVGDVVCCYGQCLKVGRSSIKIKVEVWVKKVASEPIGERYCVTDAVFTFVAVDNNGRSRTIPRENNQELEKALALISEQPL val_WT_idx010672 val +h2o2 N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MLSTRTAAVAASASPASPWKLGGRSEGGASCDGCRTYRNTLRRRAAPAKVRALPPRRVDAVAMVSNAETETEKEQEEAAAASEELPVMPWATSVASGYTLLRDPHHNKGLAFTEEERDGHYLRGLLPPAVLSQELQIKKFMNTLRQYQTPLQRYIAMMNLQETDERLFYKLLIDNVVELLPFVYTPTVGEACQKYGSIFGRPQGLYVSLKDKGKVLEVLRNWPHRNIQVICVTDGERILGLGDLGCQGMGIPVGKLALYTALGGVDPSVCLPITIDVGTNNEFLLNDEFYIGLRQKRATGEEYDELIEEFMSAVKQFYGEKVLIQFEDFANHNAFDLLEKYSKSHLVFNDDIQGTASVVLAGLLAALKMVGGTLAEQTYLFLGAGEAGTGIAELIALEISKQTNAPIEECRKKVWLVDAKGLIVDSRKGSLQPFKKPWAHEHEPLKTLYDAVQSIKPTVLIGTSGVGRTFTKEIIEAMSSFNERPIIFSLSNPTSHSECTAEQAYTWSQGRSIFASGSPFAPVEYEGKTFVPGQSNNAYIFPGLGLGLVISGAVRVHEDMLLAASKALADQATQDNFEKGSIFPPFTSIRKISAHIAAAVAGKAYELGLATRLPPPSDLVKYAENCMYTPVYRNYR val_MD_idx003002 val +l-glutamate C=Cc1c2[nH]c(c1C)Cc1[nH]c(c(CCC(=O)O)c1C)Cc1[nH]c(c(C)c1CCC(=O)O)Cc1[nH]c(c(C)c1C=C)C2 MGRTVVVLGGGISGLAASYHLSRAPCPPKVVLVESSERLGGWIRSVRGPNGAIFELGPRGIRPAGALGARTLLLVSELGLDSEVLPVRGDHPAAQNRFLYVGGALHALPTGLRGLLRPSPPFSKPLFWAGLRELTKPRGKEPDETVHSFAQRRLGPEVASLAMDSLCRGVFAGNSRELSIRSCFPSLFQAEQTHRSILLGLLLGAGRTPQPDSALIRQALAERWSQWSLRGGLEMLPQALETHLTSRGVSVLRGQPVCGLSLQAEGRWKVSLRDSSLEADHVISAIPASVLSELLPAEAAPLARALSAITAVSVAVVNLQYQGAHLPVQGAGHLVPSSEDPGVLGIVYDSVAFPEQDGSPPGLRVTVMLGGSWLQTLEASGCVLSQELFQQRAQEAAATQLGLKEMPSHCLVHLHKNCIPQYTLGHWQKLESARQFLTAHRLPLTLAGASYEGVAVNDCIESGRQAAVSVLGTEPNS val_MD_idx004277 val +9,10-phenanthroquinone O=C[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MKQKVVSIGDINVANDLPFVLFGGMNVLESRDLAMRICEHYVTVTQKLGIPYVFKASFDKANRSSIHSYRGPGLEEGMKIFQELKQTFGVKIITDVHEPSQAQPVADVVDVIQLPAFLARQTDLVEAMAKTGAVINVKKPQFVSPGQMGNIVDKFKEGGNEKVILCDRGANFGYDNLVVDMLGFSIMKKVSGNSPVIFDVTHALQCRDPFGAASGGRRAQVAELARAGMAVGLAGLFIEAHPDPEHAKCDGPSALPLAKLEPFLKQMKAIDDLVKGFEELDTSK val_WT_idx002460 val +h2o2 N=c1nc(O)c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3O)c2[nH]1 MGSGSSSYRPKAIYLDIDGRIQKVIFSKYCNSSDIMDLFCIATGLPRNTTISLLTTDDAMVSIDPTMPANSERTPYKVRPVAIKQLSAGVEDKRTTSRGQSAERPLRDRRVVGLEQPRREGAFESGQVEPRPREPQGCYQEGQRIPPEREELIQSVLAQVAEQFSRAFKINELKAEVANHLAVLEKRVELEGLKVVEIEKCKSDIKKMREELAARSSRTNCPCKYSFLDNHKKLTPRRDVPTYPKYLLSPETIEALRKPTFDVWLWEPNEMLSCLEHMYHDLGLVRDFSINPVTLRRWLFCVHDNYRNNPFHNFRHCFCVAQMMYSMVWLCSLQEKFSQTDILILMTAAICHDLDHPGYNNTYQINARTELAVRYNDISPLENHHCAVAFQILAEPECNIFSNIPPDGFKQIRQGMITLILATDMARHAEIMDSFKEKMENFDYSNEEHMTLLKMILIKCCDISNEVRPMEVAEPWVDCLLEEYFMQSDREKSEGLPVAPFMDRDKVTKATAQIGFIKFVLIPMFETVTKLFPMVEEIMLQPLWESRDRYEELKRIDDAMKELQKKTDSLTSGATEKSRERSRDVKNSEGDCA val_WT_idx003141 val +l-ornithine O=Cc1ccccc1 MVTAHFVLIHTICHGAWIWHKLKPALERAGHKVTALDMAASGIDPRQIEQINSFDEYSEPLLTFLEKLPQGEKVIIVGESCAGLNIAIAADRYVDKIAAGVFMNSLLPDTVHSPSYTVEKLLESFPDWRDTEYFTFTNITGETITTMKLGFVLLRENLFTKCTDGEYELAKMVMRKGSLFQNVLAQRPKFTEKGYGSIKKVYIWTDQDKIFLPDFQRWQIANYKPDKVYQVQGGDHKLQLTKTEEVAHILQEVADAYA val_MD_idx008072 val +benzyl alcohol CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MNLEKFVDELPIPEVAEPVKKNPRQTYYEIAMEEVFLKVHSDLPPTKLWTYNGGLPGPTIKANRNEKVKVKWMNKLPLKHFLPVDHTIHAGHHDEPEVKTVVHLHGGVTPASSDGYPEAWFSRDFEATGPFFEREVYEYPNHQQACTLWYHDHAMALTRLNVYAGLAGFYLISDAFEKSLELPKDEYDIPLMIMDRTFQEDGALFYPSRPNNTPEDSDLPDPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRILNASNTRTYELHLDNDATILQIGSDGGFLPRPVHHQSFSIAPAERFDVIIDFSAYENQTIVLKNKAGCGQEVNPETDANIMQFKVTRPLKGRAAKTLRPIFKPLPPLRPSRADNERTLTLTGTQDKYGRPILLLDNQFWNDPVTENPRLGSVEVWNIVNPTRGTHPIHLHLVQFRVIDRRPFDTDIYQSTGEIVYTGPNEAPPLHEQGYKDTIQAHAGEVIRIIARFVPYSGRYVWHCHILEHEDYDMMRPMDIIQ val_MD_idx000439 val +glycerol OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]8[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]8CO)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO MYKIIGREIYGKGRKGRYIVKFTRHWPQYAKNIYLIGEFTSLYPGFVKLRKIEEQGIVYLKLWPGEYGYGFQIDNDFENVLDPDNEEKKCVHTSFFPEYKKCLSKLVIKEPDNPLDKIIHIEESGFIHKFNGEIIIRLIAPTEINEPLIDLGNEIREPLTKHVVGDNIVYQYIIPSRSILRYRFIFNYNDKKLFYGDEGVSENSSYIVVNSKYIPGVDKPRWYMGTVYYQIFIDSFDNGDPNNDPPNRIKKTVPREYGYYGGDLAGIMKHIDHLEDLGVETIYLTPIFSSTSYHRYDTIDYKSIDKYLGTMEDFEKLVQVLHSRKIKIVLDITMHHTNPCNELFVKALREGENSPYWEMFSFLSPPPKEIVELMLKYIDGEECRSRELYKLDYFRNNKPFYEAFFNIWLMAKFNHDNPRTVDYFIDITKFWIDKGIDGFRIDVAMGIHYSWMKQYYEYIKNTYPDFLVLGELAENPRIYMDYFDSAMNYYLRKAILELLIYKRIDLNEFISRINNVYAYIPHYKALSLYNMLGSHDVPRIKSMVQNNKLLKLMYVLIFALPGSPVIYYGDEIGLEGGRDPDNRRPMIWDRGNWDLELYEHIKKLIRIYKSCRSMRHGYFLVENLGSNLLFIKRWINNEEIIFLLNVSSKDISVDLKKLGKYSFDIYNEKNIDQHVENNVLLRGYGFLILGSKPCNI val_WT_idx011007 val +pyruvate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MDGLVAQCSARLLQQEKEIKSLTAEIDRLKNCGHLEDSPSLDQLREENLKLKYRLNILQRSLQAEKRRRPTKNMININSRLQDVFGCAIKAAYPDLDNPPLVVTPSQQPKFGDYQCNSAMGISQMLKAKEQKVNPRGIAENITKHLPNNEYIDRVEIAGPGFINVHLRKDFVSEQLTNLLVNGIQLPALGENKKVIVDFSSPNIAKEMHVGHLRSTIIGESMSRLFEFAGYDVLRLNHVGDWGTQFGMLIAHLQDQFPDYLTVSPPIGDLQAFYKESKKRFDTEEEFKKRAYQCVVSLQSKDPDFIKAWNLICDVSRAEFNKIYDALDITLIERGESFYQDRMKDIVKEFEDKGYVQVDDGRKIVFVPGCSIPLTIVKSDGGFTYDTSDLAAIKQRLFEEKANKIIYVVDNGQAVHFQTIFAAAQMIGWYDPKVTQVTHVGFGVVLGEDKKKFKTRSGETVRLVDLLGEGLKRSMDKLKEKERDKVLTEEELTAAQTSIAYGCIKSADLSHNRLNDYIFSFDKMLDDRGNTAAYLLYAFTRIRSIARLANVDEEMLQKAARETKIVLDHEKEWKLGRCILRFPEILQKMLDDLFLHTLYDYIYELATTFTEFYDSCYCVEKDRQTGKVLKVNMWRMLLCEAVAAVMAKGFDILGIKPVQRM val_MD_idx002420 val +2-oxoglutarate CSC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O MDNLLRHLKISKEQITPVVLVVGDPGRVDKIKVVCDSYVDLAYNREYKSVECHYKGQKFLCVSHGVGSAGCAVCFEELCQNGAKVIIRAGSCGSLQPDLIKRGDICICNAAVREDRVSHLLIHGDFPAVGDFDVYDTLNKCAQELNVPVFNGISVSSDMFYPNKIIPSRLEDYSKANAAVVEMELATLMVIGTLRKVKTGGILIVDGCPFKWDEGDFDNNLVPHQLENMIKIALGACAKLATKYA val_MD_idx005456 val +menadione O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1 MLEQPYLDLAKKVLDEGHFKPDRTHTGTYSIFGHQMRFDLSKGFPLLTTKKVPFGLIKSELLWFLHGDTNIRFLLQHRNHIWDEWAFEKWVKSDEYHGPDMTDFGHRSQKDPEFAAVYHEEMAKFDDRVLHDDAFAAKYGDLGLVYGSQWRAWHTSKGDTIDQLGDVIEQIKTHPYSRRLIVSAWNPEDVPTMALPPCHTLYQFYVNDGKLSLQLYQRSADIFLGVPFSIASYALLTHLVAHECGLEVGEFIHTFGDAHLYVNHLDQIKEQLSRTPRPAPTLQLNPDKHDIFDFDMKDIKLLNYDPYPAIKAPVAV val_MD_idx000978 val +nadph CC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)[C@H](N)c3ccccc3)[C@H]2SC1 MMRKSLCCALLLGISCSALATPVSEKQLAEVVANTITPLMKAQSVPGMAVAVIYQGKPHYYTFGKADIAANKPVTPQTLFELGSISKTFTGVLGGDAIARGEISLDDAVTRYWPQLTGKQWQGIRMLDLATYTAGGLPLQVPDEVTDNASLLRFYQNWQPQWKPGTTRLYANASIGLFGALAVKPSGMPYEQAMTTRVLKPLKLDHTWINVPKAEEAHYAWGYRDGKAVRVSPGMLDAQAYGVKTNVQDMANWVMANMAPENVADASLKQGIALAQSRYWRIGSMYQGLGWEMLNWPVEANTVVEGSDSKVALAPLPVAEVNPPAPPVKASWVHKTGSTGGFGSYVAFIPEKQIGIVMLANTSYPNPARVEAAYHILEALQ val_WT_idx003644 val +isocitrate CCCc1cc(O)cc(O)c1 MVLISEDSRELLQAHVELWNQTYSFMKSVALAVALDLHIADAIHRRGGAATLSQILGEIGVRPCKLPGLHRIMRVLTVSGTFTIVQPSAETMSSESDGREPVYKLTTASSLLVSSESSATASLSPMLNHVLSPFRDSPLSMGLTAWFRHDEDEQAPGMCPFTLMYGTTLWEVCRRDDAINALFNNAMAADSNFLMQILLKEFSEVFLGIDSLVDVAGGVGGATMAIAAAFPCLKCTVLDLPHVVAKAPSSSIGNVQFVGGDMFESIPPANVVLLKWILHDWSNDECIKILKNCKQAIPSRDAGGKIIIIDVVVGSDSSDTKLLETQVIYDLHLMKIGGVERDEQEWKKIFLEAGFKDYKIMPILGLRSIIELYP val_WT_idx002106 val +acetyl phosphate CC(=O)[C@](C)(O)C(=O)O MKIYYDQDADIGFIKDKTVAILGFGSQGHAHALNLRDSGIKVVVGLRPGSRNEEKARKAGLEVLPVGEAVRRADVVMILLPDETQGAVYKAEVEPNLKEGAALAFAHGFNIHFGQIKPRRDLDVWMVAPKGPGHLVRSEYEKGSGVPSLVAVYQDASGSAFPTALAYAKANGGTRAGTIATTFKDETETDLFGEQTVLCGGLTQLIAAGFETLVEAGYPPEMAYFECLHEVKLIVDLIYESGFAGMRYSISNTAEYGDYTRGPMVINREETKARMREVLRQIQQGEFAREWMLENVVGQPTLNANRNYWKDHPIEQVGPKLRAMMPFLKSRFTKEEVGS val_WT_idx005966 val +d-fructose N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSLVEKTSIIKDFTLFEKMSEHEQVVFCNDPATGLRAIIAIHDTTLGPALGGCRMQPYNSVEEALEDALRLSKGMTYKCAASDVDFGGGKAVIIGDPQKDKSPELFRAFGQFVDSLGGRFYTGTDMGTNMEDFIHAMKETNCIDGVPEAYGGGGDSSIPTAMGVLYGIKATNKMLFGKDDLGGVTYAIQGLGKVGYKVAEGLLEEGAHLFVTDINEQTLEAIQEKAKTTSGSVTVVASDEIYSQEADVFVPCAFGGVVNDETMKQFKVKAIAGSANNQLLTEDHGRHLADKGILYAPDYIVNSGGLIQVADELYEVNKERVLAKTKHIYDAILEVYQQAELDQITTMEAANRMCEQRMAARGRRNSFFTSSVKPKWDIRN val_MD_idx000769 val +d-fructose 1-phosphate O=C([O-])C[C@H](O)C(=O)[O-] MLRASATRFLSQAKNMNNSPRLFSSASAALQKFRAERDTFGDLQVPADRYWGAQTQRSLQNFDIGGPTERMPEPLIRAFGVLKKAAATVNMTYGLDPKVGEAIQKAADEVIDGSLIDHFPLVVWQTGSGTQTKMNVNEVISNRAIELLGGELGSKAPVHPNMHVNMSQSSNDTFPTAMHVAAVVEIHGRLIPALTTLRDALQAKSAEFEHIIKIGRTHLQDATPLTLGQEFSGYTQQLTYGIARVQGTLERLYNLAQGGTAVGTGLNTRKGFDAKVAEAIASITGLPFKTAPNKFEALAAHDALVEAHGALNTVACSLMKIANDIRYLGSGPRCGLGELSLPENEPGSSIMPGKVNPTQCEAMTMVCAQVMGNNTAISVAGSNGQFELNVFKPVMIKNLIQSIRLISDASISFTKNCVVGIEANEKKISSIMNESLMLVTALNPHIGYDKAAKCAKKAHKEGTTLKEAALSLGYLTSEEFDQWVRPEDMISAKD val_MD_idx008230 val +benzo[a]pyrene-7,8-diol NCCC[C@H](N)C(=O)O MNKNNRHPADGKKPITIFGPDFPFAFDDWLEHPAGLGSIPAARHGEEVAIVGAGIAGLVAAYELMKLGLKPVVYEASKMGGRLRSQAFNGTDGIIAELGGMRFPVSSTAFYHYVDKLGLETKPFPNPLTPASRSTVIDLEGQTYYAEKAADLPALFQEVTDAWADALESGARFGDIQQAIRDRDVPRLKELWNTLVPLWDDRTFYDFVATSKAFAKLSFQHREVFGQVGFGTGGWDSEFPNSMLEIFRVVMTNCDDHQHLVVGGVEQVPQGIWRHVPERCAHWPEGTSLSSLHGGAPRTGVKRIARASDGRLAVTDNWGDCRHYAAVLTTCQSWLLTTQIDCEESLFSQKMWMALDRTRYMQSSKTFVMVDRPFWKDKDPETGRDLMSMTLTDRLTRGTYLFDNGDDKPGVICLSYAWMSDALKMLPHPVEKRVQLALDALKKIYPKTDIAGHIIGDPITISWEADPHFLGAFKGALPGHYRYNQRMYAHFMQAQMPVEQRGIFIAGDDVSWTPAWVEGAVQTSLNAVWGIMNHFGGKTHADNPGPGDVFDEIGQIALAD val_MD_idx003586 val +d-threose OO MSRQSISLRFPLLLLLLSPSPVFSADPGAPAPVNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPEIWTWLRTTLRPSPSFIHFLLTHGRWLWDFVNATFIRDTLMRLVLTVRSNLIPSPPTYNIAHDYISWESFSNVSYYTRILPSVPRDCPTPMDTKGKKQLPDAEFLSRRFLLRRKFIPDPQSTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDNLERQYQLRLFKDGKLKYQMLNGEVYPPSVEEAPVLMHYPRGIPPQSQMAVGQEVFGGLPGLMLYATIWLREHNRVCDLLKAEHPTWGDEQLFQTARLILIGETIKIVIEEYVQQLSGYFLQLKFDPELLFGAQFQYRNRIAMEFNQLYHWHPLMPDSFRVGPQDYSYEQFLFNTSMLVDYGVEALVDAFSRQPAGRIGGGRNIDHHILHVAVDVIKESRVLRLQPFNEYRKRFGMKPYTSFQELTGEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEMGAPFSLKGLLGNPICSPEYWKASTFGGEVGFNLVKTATLKKLVCLNTKTCPYVSFHVPDPRQEDRPGVERPPTEL val_MD_idx000637 val +d-xylose O=P(O)(O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MKCSLGLEKCPDDTLRCFPKIEQPFGIVIFGASGDLTKRKLIPALNRLFEAGILPERFFVLGAARTKMDDKKFRSRFDANPDFLEHCSYISVDYQDPESFKQLKNTIETLIKRIDSSNLVFYLAVPPDLYIPILENLSKTGLNEKPARVVIEKPFGKDLESARRLEDTLQKYFQEDQIFRIDHYLGKETVQNILVFRFANFIFEEIWNNKFVDHVQITMAEDIGVEHRAGYFENVGLLRDIFQNHMLQILALIAMEPPSSFNGENFRNERVKLLRSIRPFPVEELESWIVRGQYGRGVVNGKEVPAYREEPGVAKDSNVETFVAMKLFIDNWRWSGVPFYLRSGKRLPKKITEVAVVFKKIPHSIFAGVPSDELEPNTIVFTLQPNEGISLEFQVKRPCPGMFPQLLSMDFRYEDYFGVKLPDAYERLLLDVILGDPTLFMRRDDLEVSWELLDPVLKAWENDPVRFSPYVYPAGTWGPREADLLIERDGRKWRKL val_WT_idx000839 val +nad+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MLSRLRVVSTTCTLACRHLHIKEKGKPLMLNPRTNKGMAFTLQERQMLGLQGLLPPKIETQDIQALRFHRNLKKMTSPLEKYIYIMGIQERNEKLFYRILQDDIESLMPIVYTPTVGLACSQYGHIFRRPKGLFISISDRGHVRSIVDNWPENHVKAVVVTDGEAILGLGDLGVYGMGIPVGKLCLYTACAGIRPDRCLPVCIDVGTDNIALLKDPFYMGLYQKRDRTQQYDDLIDEFMKAITDRYGRNTLIQFEDFGNHNAFRFLRKYREKYCTFNDDIQGTAAVALAGLLAAQKVISKPISEHKILFLGAGEAALGIANLIVMSMVENGLSEQEAQKKIWMFDKYGLLVKGRKAKIDSYQEPFTHSAPESIPDTFEDAVNILKPSTIIGVAGAGRLFTPDVIRAMASINERPVIFALSNPTAQAECTAEEAYTLTEGRCLFASGSPFGPVKLTDGRVFTPGQGNNVYIFPGVALAVILCNTRHISDSVFLEAAKALTSQLTDEELAQGRLYPPLANIQEVSINIAIKVTEYLYANKMAFRYPEPEDKAKYVKERTWRSEYDSLLPDVYEWPESASSPPVITE val_MD_idx000182 val +l-tyrosine COc1cc(C(=O)O)ccc1[O-] MGSEALVHVLLVSFPGQGHVNPLLRLGKRLASKGLLVTFTTPESIGKAMRKASNIGEELSPVGDGFIRFEFFEDGWDEDETRRQDLDQYLPQLEKVGKVLIPEMIRRNAEQGRPISCLINNPFIPWVSDVADSLGLPSAMLWVQSCACFTSYYYYYHGLVPFPSETAMEIDVQLPCMPLLKHDEVPSFLYPTTPYPFLRRAIMGQYKNLDKPFCILMDTFQELEHEIIEYMSKISPIKTVGPLFKNPKAPNATVKGDFMKADDCVGWLDSKPASSIVYVSFGSVVYLKQDQWDEIAYGLLNSGVNFLWVMKPPHKDSGYEVLKMPEGFLEKAGDRGKVVQWSPQEQVLAHPSVACFVTHCGWNSTMEALTSGMPVVAFPQWGDQVTDAKYLVDVFKVGVRMCRGEAENKLITRDVVEQCLREATSGPKAEEMKQNAKKWSAAAEAAVAEGGSSDRNIQAFVDEVKRRSLEVLAASGKSTANGGADLANKVAGNGVAELGEPKVNGELKVVS val_WT_idx008652 val +cephapirin O=C(O)C(=O)CC1(C(=O)O)C=CC(O)C=C1 MKIKKESLEMRQMRKKVVLIGTGLIGGSLALAIKKDHDVTITGYDIFQEQVERAKELHVVDEIAVDLQHACEEAHLIVFASPVEETKKLLHKLASFHLREDVIVTDVGSTKGSIMNEAEALFSKEISFIGGHPMAGSHKTGVESAKAHLFENAFYILTPMHHVPNEHVEELKDWLKGTGSHFLVLNTEEHDYVTGIVSHFPHLIAAGLVKQVEKHAGDNPLIHQLAAGGFKDITRIASSSPKMWSDIVKQNREHLMVLLKEWISEMEDLYDTVSSGDAGEIQNYFADAKEYRDSLPVRKRGAIPAYHDLYVDVLDKVGALAHVTSILAREEISITNLQILEAREGLLGVLRISFQREEDRMKAKLALGEEKYQTYETI val_WT_idx007346 val +nadh CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CCC(=O)O MTERIRNVALRSKVCPAETASELIKHGDVVGTSGFTGAGYPKEVPKALAQRMEAAHDRGEKYQISLITGASTGPQLDGELAKANGVYFRSPFNTDATMRNRINAGETEYFDNHLGQVAGRAVQGNYGKFNIALVEATAITEDGGIVPTSSVGNSQTFLNLAEKVIIEVNEWQNPMLEGIHDIWDGNVSGVPTRDIVPIVRADQRVGGPVLRVNPDKIAAIVRTNDRDENAPFAAPDETAKAIAGYLLDFFGHEVKQNRLPPSLLPLQSGVGNVANAVLEGLKEGPFENLVGYSEVIQDGMLAMLDSGRMRIASASSFSLSPEAAEEINNRMDFFRSKIILRQQDVSNSPGIIRRLGCIAMNGMIEADIYGNVNSTRVMGSKMMNGIGGSGDFARSSYLSIFLSPSTAKGGKISAIVPMAAHVDHIMQDAQIFVTEQGLADLRGLSPVQRAREIISKCAHPDYRPMLQDYFDRALKNSFGKHTPHLLTEALSWHQRFIDTGTMLPS val_MD_idx001683 val +l-malate Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(=N)[nH]1 MSTEIKTQVVVLGAGPAGYSAAFRCADLGLETVIVERYNTLGGVCLNVGCIPSKALLHVAKVIEEAKALAEHGIVFGEPKTDIDKIRTWKEKVINQLTGGLAGMAKGRKVKVVNGLGKFTGANTLEVEGENGKTVINFDNAIIAAGSRPIQLPFIPHEDPRIWDSTDALELKEVPERLLVMGGGIIGLEMGTVYHALGSQIDVVEMFDQVIPAADKDIVKVFTKRISKKFNLMLETKVTAVEAKEDGIYVTMEGKKAPAEPQRYDAVLVAIGRVPNGKNLDAGKAGVEVDDRGFIRVDKQLRTNVPHIFAIGDIVGQPMLAHKGVHEGHVAAEVIAGKKHYFDPKVIPSIAYTEPEVAWVGLTEKEAKEKGISYETATFPWAASGRAIASDCADGMTKLIFDKESHRVIGGAIVGTNGGELLGEIGLAIEMGCDAEDIALTIHAHPTLHESVGLAAEVFEGSITDLPNPKAKKK val_WT_idx001996 val +nadp+ N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MAEKPKLHYFNARGRMESTRWLLAAAGVEFEEKFIKSAEDLDKLRNDGYLMFQQVPMVEIDGMKLVQTRAILNYIASKYNLYGKDIKERALIDMYIEGIADLGEMILLLPVCPPEEKDAKLALIKEKIKNRYFPAFEKVLKSHGQDYLVGNKLSRADIHLVELLYYVEELDSSLISSFPLLKALKTRISNLPTVKKFLQPGSPRKPPMDEKSLEEARKIFRF val_WT_idx002369 val +isopentenyl diphosphate O=C(O)C1=CC(=O)[C@@H](O)[C@H](O)C1 MGSVPFTTSDLQTSTSGFRSSPTLLCTPLMGTTVDQMLIEMRKAKEIGADLVEIRLDCLRNFNPHQDLQILIKQSPLPTLVTYRPVWEGGQYEGDESKRQDALRLAMQLGAHYIDVELEVAHDFNSSILGKKPDNFKIIVSSHNFHNTPSAEAIGNLVARIQATGADIAKIATTALDITDCARIFQITVHSQIPIIGIVMGERGLISRILSPKFGGYLTYGALEAGAISAPGQPTAKDLLDLYNFRLIRPDTKVYGIIGKPVGHSKSPLLFNASYKSVGLNAVYLHFLVDDVEKFFNTYSAVDFASGCSCTIPHKEAALKCMDEIDPIAKKIGAINNIVRRPDGTLTAFNTDYIGAISAIEDGLRGLNGVSSGASPLAGKLFVVLGAGGAGKSLAYGAAQKGARVVVANRTFERAKELADKVGGQAMTLAEVENFHPEEGMVLANTTSVGMKPKIDETPLAKHALKHYCLVFDAIYTPKDTRLLREARETGAVIVYGTEMLIRQGFEQYKNFTGLPAPEELFRTLMEKHA val_WT_idx005359 val +tyramine O=C(O)[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O MAQKEANGSSNGEHTTRPPPTPSPLRFSKFFQANLRILVTGGAGFIGSHLVDKLMENEKHEVIVADNFFTGSKDNLKKWIGHPRFELIRHDVTQPLLVEVDQIYHLACPASPIFYKHNPVKTIKTNVIGTLNMLGLAKRVGARILLTSTSEVYGDPLEHPQTEAYWGNVNPIGVRSCYDEGKRVAETLMFDYHRQHGIEIRIARIFNTYGPRMNIDDGRVVSNFIAQAVRGEPLTVQKPGTQTRSFCYVADMVNGLIKLMNGDNTGPINLGNPGEFTMLELAENVKELINPEVTVTMTENTPDDPRQRKPDITKAKEVLGWEPKIVLRDGLVLMEDDFRERLQVPKKNQA val_WT_idx012633 val +isocitrate CCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MESLKEMRKAQKSEGPAAILAIGTATPDNVYIQADYPDYYFKITKSEHMTELKDKFKTLCEKSMIRKRHMCFSQEFLKANPEVCKHMGKSLNARQDIAVVETPRIGKEAAVKAIKEWGHPKSSITHLIFCTSAGVDMPGADYQLTRMLGLNPSVKRMMIYQQGCYAGGTVLRLAKDLAENNKGSRVLVVCSELTAPTFRGPSPDAVDSLVGQALFADGAAALVVGADPDTSVERALYYIVSASQMLLPDSDGAIEGHIREEGLTVHLKKDVPALFSANIDTPLVEAFRPLGISDWNSIFWIAHPGGPAILDQIEVKLGLKEDKLRASKHVMSEYGNMSSSCVLFVLDEMRNKSLQDGKSTTGEGLDWGVLFGFGPGLTVETVVLRSVPVEA val_WT_idx002155 val +3-phospho-d-glycerate CC(=O)OC[C@H](N)C(=O)O MASRIAKDVTELIGNTPLVYLNNVAEGCVGRVAAKLEMMEPCSSVKDRIGFSMISDAEKKGLIKPGESVLIEPTSGNTGVGLAFTAAAKGYKLIITMPASMSTERRIILLAFGVELVLTDPAKGMKGAIAKAEEILAKTPNGYMLQQFENPANPKIHYETTGPEIWKGTGGKIDGFVSGIGTGGTITGAGKYLKEQNANVKLYGVEPVESAILSGGKPGPHKIQGIGAGFIPSVLNVDLIDEVVQVSSDESIDMARQLALKEGLLVGISSGAAAAAAIKLAQRPENAGKLFVAIFPSFGERYLSTVLFDATRKEAEAMTFEA val_WT_idx002436 val +oxalate C[C@H](O)[C@H](N)C(=O)O MRYIDLRSDTVTQPTDAMRQCMLHAEVGDDVYGEDPGVNALEAYGADLLGKEAALFVPSGTMSNLLAVMSHCQRGEGAVLGSAAHIYRYEAQGSAVLGSVALQPVPMQADGSLALADVRAAIAPDDVHFTPTRLVCLENTHNGKVLPLPYLREMRELVDEHGLQLHLDGAFLFNAVVASGHTVRELVAPFDSVSICLSKGLGAPVGSLLVGSHAFIARARRLRKMVGGGMRQAGILAQAGLFALQQHVVRLADDHRRARQLAEGLAALPGIRLDLAQVQTNMVFLQLTSGESAPLLAFMKARGILFSGYGELRLVTHLQIHDDDIEEVIDAFTEYLGA val_MD_idx008105 val +gtp CC(=O)C(=O)[O-] MTAAHPVAQLTAEAYPKVKRNPNFKVLDSEDLAYFRSILSNDEILNSQAPEELASFNQDWMKKYRGQSNLILLPNSTDKVSKIMKYCNDKKLAVVPQGGNTDLVGASVPVFDEIVLSLRNMNKVRDFDPVSGTFKCDAGVVMRDAHQFLHDHDHIFPLDLPSRNNCQVGGVVSTNAGGLNFLRYGSLHGNVLGLEVVLPNGEIISNINALRKDNTGYDLKQLFIGAEGTIGVVTGVSIVAAAKPKALNAVFFGIENFDTVQKLFVKAKSELSEILSAFEFMDRGSIECTIEYLKDLPFPLENQHNFYVLIETSGSNKRHDDEKLTAFLKDTTDSKLISEGMMAKDKADFDRLWTWRKSVPTACNSYGGMYKYDMSLQLKDLYSVSAAVTERLNAAGLIGDAPKPVVKSCGYGHVGDGNIHLNIAVREFTKQIEDLLEPFVYEYIASKKGSISAEHGIGFHKKGKLHYTRSDIEIRFMKDIKNHYDPNGILNPYKYI val_WT_idx006353 val +l-tryptophan N[C@@H](CCS)C(=O)O MSDKLPYKVADIGLAAWGRKALDIAENEMPGLMRMRERYSASKPLKGARIAGCLHMTVETAVLIETLVTLGAEVQWSSCNIFSTQDHAAAAIAKAGIPVYAWKGETDEEYLWCIEQTLYFKDGPLNMILDDGGDLTNLIHTKYPQLLPGIRGISEETTTGVHNLYKMMANGILKVPAINVNDSVTKSKFDNLYGCRESLIDGIKRATDVMIAGKVAVVAGYGDVGKGCAQALRGFGARVIITEIDPINALQAAMEGYEVTTMDEACQEGNIFVTTTGCIDIILGRHFEQMKDDAIVCNIGHFDVEIDVKWLNENAVEKVNIKPQVDRYRLKNGRRIILLAEGRLVNLGCAMGHPSFVMSNSFTNQVMAQIELWTHPDKYPVGVHFLPKKLDEAVAEAHLGKLNVKLTKLTEKQAQYLGMSCDGPFKPDHYRY val_WT_idx003345 val +2,4-hexadien-1-ol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MASSASKTNIGVFTNPQHDLWISEASPSLESVQKGEELKEGEVTVAVRSTGICGSDVHFWKHGCIGPMIVECDHVLGHESAGEVIAVHPSVKSIKVGDRVAIEPQVICNACEPCLTGRYNGCERVDFLSTPPVPGLLRRYVNHPAVWCHKIGNMSYENGAMLEPLSVALAGLQRAGVRLGDPVLICGAGPIGLITMLCAKAAGACPLVITSRDEGRLKFAKEICPEVVTHKVERLSAEESAKKIVESFGGIEPAVALECTGVESSIAAAIWAVKFGGKVFVIGVGKNEIQIPFMRASVREVDLQFQYRYCNTWPRAIRLVENGLVDLTRLVTHRFPLEDALKAFETASDPKTGAIKVQIQSLE val_MD_idx002563 val +benzo[a]pyrene-7,8-diol O=C(O)CCC(=O)C(=O)O MTNLQTFELPTEVTGCAADISLGRALIQAWQKDGIFQIKTDSEQDRKTQEAMAASKQFCKEPLTFKSSCVSDLTYSGYVASGEEVTAGKPDFPEIFTVCKDLSVGDQRVKAGWPCHGPVPWPNNTYQKSMKTFMEELGLAGERLLKLTALGFELPINTFTDLTRDGWQHMRVLRFPPQTSTLSRGIGAHTDYGLLVIAAQDDVGGLYIRPPVEGEKRNRNWLPGESSAGMFEHDEPWTFVTPTPGVWTVFPGDILQFMTGGQLLSTPHKVKLNTRERFACAYFHEPNFEASAYPLFEPSANERIHYGEHFTNMFMRCYPDRITTQRINKENRLAHLEDLKKYSDTRATGS val_MD_idx003583 val +2-isopropylmalate C[C@H](N=C(O)[C@@H](N)CCC(=N)O)C(=O)O MASSASTTNHHAKMSLLNRRFVVVGLIVLLIFAVFSEAEASYGAYKVKVINEFPHDPEAYTQGLLYAENDTLFESTGLYGRSSVRKVALQNGKVETVHEMQASDFGEGLTLLGESLFQLTWLQDTGFIYDRYNFSKFKKFTHHMQDGWGLATDGKVIFGSDGTSTLYKIDPKTMKVIRKQVVKSQGHEVRYLNELEYVKDEVWSNVYGTDCIARISPKDGTVIGWILLQSLREDLKSRGYKYFEVLNGIAWDRDGDRIFVTGKLWPKIFEIKLLPLPPSAPLIGEINNLCTPKLNHSILEI val_WT_idx008553 val +atp CCCC[C@H](N)C(=O)O MELEKRLKEKLEAPTLDYEKYFSKKALGMKASEVRELLKLVESSDVISLAGGLPAPETFPVEIIAEITKEVLEKHAAQALQYGTTKGFTPLRLALAEWMRKRYDIPISKVDIMITSGSQQALDLIGRVFINPGDIVVVEAPTYLAALQAFKYYEPEFVQIPLDDEGMRVDLLEEKLQELEKEGKKVKLVYTIPTFQNPAGVTMSEKRRKRLLELASEYDFLIVEDNPYGELRYSGEPVKPIKAWDDEGRVMYLGTFSKILAPGFRIGWIAAEPHLIRKLEIAKQSVDLCTNPFSQVIAWKYVEGGHLDNHIPNIIEFYKPRRDAMLKALEEFMPEGVRWTKPEGGMFVWVTLPEGIDTKLMLEKAVAKGVAYVPGEAFFAHRDVKNTMRLNFTYVPEEKIREGIKRLAETIKEEMKK val_WT_idx009381 val +nadph O=C([O-])c1ccc(Cl)cc1 MQTVHEMLRRAVSRVPHRWAIVDAARSTFDICRTGETSRNEGSATARLWPQPARPLAVVSGNSVEAVIAVLALHRLQAVPALMNPRLKPAEISELVARGEMARAVVANDAGVMEAIRTRVPSVCVLALDDLVSGSRVPEVAGKSLPPPPCEPEQAGFVFYTSGTTILPKGAVIPQRAAESRVLFMATQAGLRHGSHNVVLGLMPLYHTIGFFAVLVAAMAFDGTYVVVEEFDAGNVLKLIERERVTAMFATPTHLDALTTAVEQAGARLESLEHVTFAGATMPDTVLERVNRFIPGEKVNIYGTTEAMNSLYMRAVRIAGTVMRPGFFSEVRIVRVGGDVDDGCPTVKRASWRWRRRMRPFQATLTNLRLLQKSFRKAGTGRAICVRDGSGNIVVLGRVDDMIISGGENIHPSEVERILAAAPGVAEVVVIGVKDERWGQSVVACVVLQPGASASAERLDAFCRASALADFKRPRRYVFLDELPKSAMNKVLRRQLMQHVSATSSAAVVPAPAVKQRTYAPSGRAIAR val_MD_idx002457 val +l-leucine N[C@@H](CC(=O)O)C(=O)O MKFPRKGIPQEEVMRELEKYTSKDLSFSSGKILGSMCTLPHELAKEVFCMYMDRNLGDPGLHPGTKKIEEEVIEMLSDLLHLERGYGHIVSGGTEANILAVRAFRNLADVENPELILPKSAHFSFIKAGEMLGVKLIWADLNPDYTVDVKDVEAKISENTIGIVGIAGTTGLGVVDDIPALSDLARDYGIPLHVDAAFGGFVIPFAKELGYDLPDFDFKLKGVQSITIDPHKMGMAPIPAGGIVFRHKKYLRAISVLAPYLAGGKIWQATITGTRPGASVLAVWALIKHLGFEGYMEIVDRAMKLSRWFAEEIKKTPGAWLVREPMLNIVSFKTKNLRRVERELKSRGWGISAHRGYIRIVSHASCDGGHD val_WT_idx012579 val +cmp Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O MATPPKRSCPSFSASSEGTRIKKISIEGNIAAGKSTFVNILKQLCEDWEVVPEPVARWCNVQSTQDEFEELTMSQKNGGNVLQMMYEKPERWSFTFQTYACLSMIRAQLASLNGKLKDAEKPVLFFERSVYSARYIFASNLYESECMNETEWTIYQDWHDWMNNQFGQSLELDGIIYLQATPETCLHRIYLRGRNEEQGIPLEYLEKLHYKHESWLLHRTLKTNFDYLQEVPILTLDVNEDFKDKYESLVEKVKEFLSTL val_MD_idx006208 val +coniferyl aldehyde Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MATITCTRFTEEYQLFEELGKGAFSVVRRCVKVLAGQEYAAKIINTKKLSARDHQKLEREARICRLLKHPNIVRLHDSISEEGHHYLIFDLVTGGELFEDIVAREYYSEADASHCIQQILEAVLHCHQMGVVHRDLKPENLLLASKLKGAAVKLADFGLAIEVEGEQQAWFGFAGTPGYLSPEVLRKDPYGKPVDLWACGVILYILLVGYPPFWDEDQHRLYQQIKAGAYDFPSPEWDTVTPEAKDLINKMLTINPSKRITAAEALKHPWISHRSTVASCMHRQETVDCLKKFNARRKLKGAILTTMLATRNFSGGKSGGNKKSDGVKESSESTNTTIEDEDTKVRKQEIIKVTEQLIEAISNGDFESYTKMCDPGMTAFEPEALGNLVEGLDFHRFYFENLWSRNSKPVHTTILNPHIHLMGDESACIAYIRITQYLDAGGIPRTAQSEETRVWHRRDGKWQIVHFHRSGAPSVLPH val_WT_idx009842 val +caffeoyl-coa N#CCCCCC(=N)O MDGIHDLGGRAGLGPIKPESDEPVFHSDWERSVLTMFPAMALAGAFNLDQFRGAMEQIPPHDYLTSQYYEHWMHAMIHHGIEAGIFDSDELDRRTQYYMDHPDDTTPTRQDPQLVETISQLITHGADYRRPTDTEAAFAVGDKVIVRSDASPNTHTRRAGYVRGRVGEVVATHGAYVFPDTNALGAGESPEHLYTVRFSATELWGEPAAPNVVNHIDVFEPYLLPA val_WT_idx013044 val +nadp+ CC/C=C\CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MALAAARRVLLQAGSRLGRRGAVDGARRFSNKRVLVEKEGEAGIAVMKFKNPPVNSLSLEFLTEFVISLEKLENDKSIRGVILTSERPGIFSAGLDLMEMYGRNPAHYAEYWKAVQELWLRLYLSNLTLISAINGASPAGGCLMALTCDYRIMADNSKYTIGLNESLLGIVAPFWLKDNYVNTIGHRAAERALQLGTLFPPAEALKVGLVDEVVPEDQVHSKARSVMAKWFTIPDHSRQLTCSMMRKATADNLIKQREADIQNFTSFISRDSIQKSLHVYLEKLKQKKG val_MD_idx002316 val +maltoheptaose O/N=C/Cc1ccc(O)cc1 MALLTLFNQIWQEGQLQSSTSSFNIFLVPILCLSIFILFSLTRSSSPSEKNRKLKLPPSPPRLPWIGNLHQLGSFPHRSLRALSKKYGDVMFMHFGKVPTLIVSSAEMAKDVMKTQDIVFCSRPQTTAPSILFYDGHDIAFAPYGEYWRQVRRICVLELLSLKRVHQFQYARVEEVAELVSKIRKASASANGAPINLGELLVSTSNNIICRCILGQKFEDKEDNWFGETTKELMTQVMSFSFGDFFPSLKWIDRARGYLAYLKSIWLEFDKFFDKLIDEHKAAQKEGKPRKKDIVDILLDVQNDGSLDFELTTSNVKAILQDMFVGGSDTSWTAAIWLMSELSQNPRVMKKVQEEVRRVAGKRGYVEESDINEMKYLTCVIKENLRLHPPAPLLLPREAMSDVKLGGFDIPAKTQVFVNAYAVQRDPKVWDKPDEFMPERFEENNVGFVGQDFELIPFGAGRRVCPGLAFGVASAQYVLANMLYWFDWKLPSGGSKLAETLDMSEVYGLTVHKKSPLYLVPTPYSP val_WT_idx006885 val +atp O=C(CO)CO MTSKKLVNSVAGCADDALAGLVACNPNLQLLQGHRVALRSDLDSLKGRVALLSGGGSGHEPAHAGFIGKGMLTGVIAGAVFTSPAVGSILAAIRAVAQAGTVGTLLIVKNYTGDRLNFGLAREQARAEGIPVEMVVIGDDSAFTVLKKAGRRGLCGTVLIHKVAGALAEAGVGLEEIAKQVNVVAKAMGTLGVSLSSCSVPGSKPTFELSADEVELGLGIHGEAGVRRIKMATADEIVKLMLDHMTNTTNASHVPVQPGSSVVMMVNNLGGLSFLELGIIADATVRSLEGRGVKIARALVGTFMSALEMPGISLTLLLVDEPLLKLIDAETTAAAWPNVAAVSITGRKRSRVAPAEPQEAPDSTAAGGSASKRMALVLERVCSTLLGLEEHLNALDRAAGDGDCGTTHSRAARAIQEWLKEGPPPASPAQLLSKLSVLLLEKMGGASGALYGLFLTAAAQPLKAKTSLPAWSAAMDAGLEAMQKYGKAAPGDRTMLDSLWAAGQELQAWKSPGADLLQVLTKAVKSAEAAAEATKNMEAGAGRASYISSARLEQPDPGAVAAAAILRAILEVLQS val_MD_idx006075 val +nadp+ CC(=O)OC[C@H](N)C(=O)O MSCEELEIVWNNIKAEARTLADCEPMLASFYHATLLKHENLGSALSYMLANKLSSPIMPAIAIREVVEEAYAADPEMIASAACDIQAVRTRDPAVDKYSTPLLYLKGFHALQAYRIGHWLWNQGRRALAIFLQNQVSVTFQVDIHPAAKIGRGIMLDHATGIVVGETAVIENDVSILQSVTLGGTGKSGGDRHPKIREGVMIGAGAKILGNIEVGRGAKIGAGSVVLQPVPPHTTAAGVPARIVGKPDSDKPSMDMDQHFNGINHTFEYGDGI val_WT_idx002193 val +d-ribose 5-phosphate O=C(O)/C=C/c1ccc(C(F)(F)F)cc1 MKTLSQAQSKTSSQQFSFTGNSSANVIIGNQKLTINDVARVARNGTLVSLTNNTDILQGIQASCDYINNAVESGEPIYGVTSGFGGMANVAISREQASELQTNLVWFLKTGAGNKLPLADVRAAMLLRANSHMRGASGIRLELIKRMEIFLNAGVTPYVYEFGSIGASGDLVPLSYITGSLIGLDPSFKVDFNGKEMDAPTALRQLNLSPLTLLPKEGLAMMNGTSVMTGIAANCVYDTQILTAIAMGVHALDIQALNGTNQSFHPFIHNSKPHPGQLWAADQMISLLANSQLVRDELDGKHDYRDHELIQDRYSLRCLPQYLGPIVDGISQIAKQIEIEINSVTDNPLIDVDNQASYHGGNFLGQYVGMGMDHLRYYIGLLAKHLDVQIALLASPEFSNGLPPSLLGNRERKVNMGLKGLQICGNSIMPLLTFYGNSIADRFPTHAEQFNQNINSQGYTSATLARRSVDIFQNYVAIALMFGVQAVDLRTYKKTGHYDARACLSPATERLYSAVRHVVGQKPTSDRPYIWNDNEQGLDEHIARISADIAAGGVIVQAVQDILPCLH val_WT_idx013209 val +glyceraldehyde O=C[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO MQKQHNVVAGVDMGATHIRFCLRTAEGETLHCEKKRTAEVIAPGLVSGIGEMIDEQLRRFNARCHGLVMGFPGLVSKDKRTIISTPNLPLTAADLYDLADKLENTLNCPVEFSRDVNLQLSWDVVENRLTQQLVLAAYLGTGMGFAVWMNGAPWTGAHGVAGELGHIPLGDMTQHCACGNPGCLETNCSGMALRRWYEQQPRNYPLRDLFVHAENAPFVQSLLENAARAIATSINLFDPDAVILGGGVMDMPAFPRETLVAMTQKYLRRPLPHQVVRFIAASSSDFNGAQGAAILAHQRFLPQFCAKAP val_MD_idx001374 val +3-hydroxypropanoyl-coa CCS(=O)C[C@H](N)C(=O)O MSDCRTYGFNTQIVHAGQQPDPSTGALSTPIFQTSTFVFDSAEQGAARFALEESGYIYTRLGNPTTDALEKKLAVLERGEAGLATASGISAITTTLLTLCQQGDHIVSASAIYGATHAFLSHSMPKFGINVRLVDAGKPEEIRAAMRPETKVVYIETPANPTLSLVDIETVAGIAHQQGALLVVDNTFMSPYCQQPLQLGADIVVHSVTKYINGHGDVIGGIIVGKQEFIDQARFVGLKDITGGCMSPFNAWLTLRGVKTLGIRMERHCENALKIARFLEGHPSITRVYYPGLSSHPQYELGQRQMSLPGGIISFEIAGGLEAGRRMINSVELCLLAVSLGDTETLIQHPASMTHSPVAPEERLKAGITDGLIRLSVGLEDPEDIINDLEHAIRKATF val_MD_idx008489 val +benzyloxycarbonyl-gly-pro-leu-gly COc1cc(C=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)O)ccc1O MPAAAPAPTAANTTSSGSGQTVCVTGAGGFIASWIVKLLLERGYTVRGTVRNPDDSKNSHLKELEGAEERLTLHKVDLLDLESVKAVINGCDGIIHTASPVTDNPEEMVEPAVNGAKNVIIAAAEAKVRRVVFTSSIGAVYMDPSRNIDEVVDESCWSNLEYCKNTKNWYCYGKAVAEQAAWDEAKARGVDLVVVNPVLVLGPLLQSTMNASTIHILKYLTGSAKTYANATQAYVHVKDVALAHVLVYEIPSASGRYLCSESSLHRGELVEILAKYFPEYPIPTKCSDEKNPRAKAYTFSNKRLKDLGLEFTPVHQCLYDTVKSLQDKGHLPLPTK val_WT_idx007195 val +2-buten-1-ol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAKYYNEPCHTFNEYLLIPGLSTVDCIPSNVNLSTPLVKFQKGQQSEINLKIPLVSAIMQSVSGEKMAIALAREGGISFIFGSQSIESQAAMVHAVKNFKAGFVVSDSNVKPDQTFADVLAISQRTTHNTVAVTDDGTPHGVLLGLVTQRDYPIDLTQTETKVSDMMTPFSKLVTAHQDTKLSEANKIIWEKKLNALPIIDDDQHLRYIVFRKDYDRSQVCHNELVDSQKRYLVGAGINTRDFRERVPALVEAGADVLCIDSSDGFSEWQKITIGWIREKYGDKVKVGAGNIVDGEGFRYLADAGADFIKIGIGGGSICITREQKGIGRGQATAVIDVVAERNKYFEETGIYIPVCSDGGIVYDYHMTLALAMGADFIMLGRYFARFEESPTRKVTINGSVMKEYWGEGSSRARNWQRFDLGGKQKLSFEEGVDSYVPYAGKLKDNVEASLNKVKSTMCNCGALTIPQLQSKAKITLVSSVSIVEGGAHDVIVKDRINDYHPK val_MD_idx000060 val +d-fructose 1-phosphate CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)/C=C/c1ccc(O)cc1 MVTMEEIRRAKRAEGLATILAISTATPPNCVIQADYPDYYFGITNSEHMTELKEKFKLLCEKSMIRKRHMCLTEEILKANPNMCLYMGTSLDARQDISLVEVPKLGKEAATKAIKEWGQPKSNITHLIFCTSAGVDMPGADYQLTRLIGLNPDVKRMMIYQQGCYAGATILRLAKDLAENNKGSRVLVVCSENTIPTFRGPSYTHIDSLVGQALFADGAAALIVGADPDTSIERPLYHIVSASQTLLPDSDGAIEGHIREAGLTVHLKKDVPEFFSANIEKSLVDAFTPIGISDWNSIFWIAHPGGPAILDQVEAKLGLKKDKLRASRHVMSEYGNMSSACVLFILDEMRNKCLEEGKATTGEGLDWGVLFGFGPGLTVETVVLHSLPIEA val_WT_idx008226 val +nadph OO MPEQHPPITETTTGAASNGCPVVGHMKYPVEGGGNQDWWPNRLNLKVLHQNPAVADPMGAAFDYAAEVATIDVDALTRDIEEVMTTSQPWWPADYGHYGPLFIRMAWHAAGTYRIHDGRGGAGGGMQRFAPLNSWPDNASLDKARRLLWPVKKKYGKKLSWADLIVFAGNCALESMGFKTFGFGFGRVDQWEPDEVYWGKEATWLGDERYSGKRDLENPLAAVQMGLIYVNPEGPNGNPDPMAAAVDIRETFRRMAMNDVETAALIVGGHTFGKTHGAGPADLVGPEPEAAPLEQMGLGWKSSYGTGTGKDAITSGIEVVWTNTPTKWDNSFLEILYGYEWELTKSPAGAWQYTAKDGAGAGTIPDPFGGPGRSPTMLATDLSLRVDPIYERITRRWLEHPEELADEFAKAWYKLIHRDMGPVARYLGPLVPKQTLLWQDPVPAVSHDLVGEAEIASLKSQIRASGLTVSQLVSTAWAAASSFRGSDKRGGANGGRIRLQPQVGWEVNDPDGDLRKVIRTLEEIQESFNSAAPGNIKVSFADLVVLGGCAAIEKAAKAAGHNITVPFTPGRTDASQEQTDVESFAVLEPKADGFRNYLGKGNPLPAEYMLLDKANLLTPSAPEMTVLVGGLRVLGANYKRLPLGVFTEASESLTNDFFVNLLDMGITWEPSPADDGTYQGKDGSGKVKWTGSRVDLVFGSNSELRALVEVYGADDAQPKFVQDFVAAWDKVMNLDRFDVR val_MD_idx003516 val +d-glucose O=C(O)c1cccc([O-])c1 MNAAAVTPPPEKFNFAEHLLQTNRVRPDKTAFVDDVSSLSFAQLEVKARQLASALRAIGVKREERVLLLMLDGTDWPVSFLGAIYAGIVPVAVNTLLTADDYAYMLEHSRAQAVLVSGALHPVLKAALTKSDHEVQRVVVSRPAAPLEPGEVDFAAFVGAQAPLEKPAATQADDPAFWLYSSGSTGRPKGVVHTHANPYWSPELYGRHTLHLREDDVCFSAAKLFFAYGLGNALTFPMTVGATSLLMGERPTPDAVFKRWLGGVGGVKSTVFYGAPTGYAGMLAAPNLPSRDQVALRLAASAGEALPAEIGQRFQRHFGIDIVDGIGSTEMLHIFLSNLPDRVRYGTTGWPVPGYQIELRGDGGGPVADGEPGDLYIHGPSSATMYWGNRAKSRDTFQGGWTKSGDKYVRNDDGSYTYAGRTDDMLKVSGIYVSPFEIEATLVQHPGVLEAAVVGVADEHGLTKPKAYVVARPGQTLSETELKTFIKDRLAPYKYPRSAVFVAELPKTATGKIQRFKLREGVLG val_WT_idx013947 val +d-glucose 6-phosphate CCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MSANFTDKNGRQSKGVLLLRTLAMPSDTNANGDIFGGWIMSQMDMGGAILAKEIAHGRVVTVAVESMNFIKPISVGDVVCCYGQCLKVGRSSIKIKVEVWVKKVASEPIGERYCVTDAVFTFVAVDNNGRSRTIPRENNQELEKALALISEQPL val_WT_idx010699 val +ethanol O=C[C@H](O)[C@H](O)CO MPANYDFTDKRILVTGASQGIGKEICLSLAKAGAQVIAFARNEANLLSLVKETTSLRYTIIPIVGDVSANEEVLFKLIVPHFPIHGLVNNAGIATNHAIGQITQQSIDRTFAVNVRGPILIAQLVARNFVDRQIKGSIVNISSQAAIRPLDNHTVYCASKAALDMVTRCLANELGSQNIRVNSVNPTVVMTDMGRDNWSDPDKKKKMLDRMPIKRFAEVDEVVNAVLFLLSDNASMTTGSTLPVDGGFSNN val_WT_idx000258 val +propanal N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAAKKVFGSAEASNLVTELRRSFDDGVTRGYEWRVTQLKKLMIICDNHEPEIVAALRDDLGKPELESSVYEVSLLRNSIKLALKQLKNWMAPEKAKTSLTTFPASAEIVSEPLGVVLVISAWNYPFLLSIDPVIGAISAGNAVVLKPSTLAPASSALLTKLLEQYLDPSAVRVVEGAVTETSALLEQKWDKIFYTGSSKVGRVIMAAAAKHLTPVVLELGGKSPVVVDSDTDLKVTVRRIIVGKWGCNNGQACVSPDYILTTKEYAPKLIDAMKLELEKFYGKNPIESKDMSRIVNSNHFDRLSKLLDEKEVSDKIVYGGEKDRENLKIAPTILLDVPLDSLIMSEEIFGPLLPILTLNNLEESFDVIRSRPKPLAAYLFTHNKKLKERFAATVSAGGIVVNDIAVHLALHTLPFGGVGESGMGAYHGKFSFDAFSHKKAVLYRSLFGDSAVRYPPYSRGKLRLLKALVDSNIFDLFKVLLGLA val_MD_idx004018 val +n(omega)-(l-arginino)succinate O=C(O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MTPFMTEDFLLDTEFARRLYHDYAKDQPIFDYHCHLPPQQIAEDYRFKNLYDIWLKGDHYKWRAMRTNGVAERLCTGDASDREKFDAWAATVPHTIGNPLYHWTHLELRRPFGITGKLLSPSTADEIWNECNELLAQDNFSARGIMQQMNVKMVGTTDDPIDSLEHHAEIAKDGSFTIKVLPSWRPDKAFNIEQATFNDYMAKLGEVSDTDIRRFADLQTALTKRLDHFAAHGCKVSDHALDVVMFAEANEAELDSILARRLAGETLSEHEVAQFKTAVLVFLGAEYARRGWVQQYHIGALKNNNLRQFKLLGPDVGFDSINDRPMAEELSKLLSKQNEENLLPKTILYCLNPRDNEVLGTMIGNFQGEGMPGKMQFGSGWWFNDQKDGMERQMTQLAQLGLLSRFVGMLTDSRSFLSYTRHEYFRRILCQMIGRWVEAGEAPADINLLGEMVKNICFNNARDYFAIELN val_MD_idx008761 val +ampicillin O=C([O-])C(=O)c1ccccc1 MSYTVGTYLAERLVQIGLKHHFAVAGDYNLVLLDNLLLNKNMEQVYCCNELNCGFSAEGYARAKGAAAAVVTYSVGALSAFDAIGGAYAENLPVILISGAPNNNDHAAGHVLHHALGKTDYHYQLEMAKNITAAAEAIYTPEEAPAKIDHVIKTALREKKPVYLEIACNIASMPCAAPGPASALFNDEASDEASLNAAVEETLKFIANRDKVAVLVGSKLRAAGAEEAAVKFADALGGAVATMAAAKSFFPEENPHYIGTSWGEVSYPGVEKTMKEADAVIALAPVFNDYSTTGWTDIPDPKKLVLAEPRSVVVNGIRFPSVHLKDYLTRLAQKVSKKTGALDFFKSLNAGELKKAAPADPSAPLVNAEIARQVEALLTPNTTVIAETGDSWFNAQRMKLPNGARVEYEMQWGHIGWSVPAAFGYAVGAPERRNILMVGDGSFQLTAQEVAQMVRLKLPVIIFLINNYGYTAEVMFHDGPYNNIKNWDYAGLMEVFNGNGGYDSGAGKGLKAKTGGELAEAIKVALANTDGPTLIECFIGREDCTEELVKWGKRVAAANSRKPVNKLL val_MD_idx007784 val +oxalosuccinate [Mn+2] MSELKISPELLQISPEVQDALKNKKPVVALESTIISHGMPFPQNAQTAIEVEETIRKQGAVPATIAIIGGVMKVGLSKEEIELLGREGHNVTAVSRRDLPFVVAAGKNGATTVASTMIIAALAGIKVFATGGIGGVHRGAEHTFDISADLQELANTNVTVVCAGAKSILDLGLTTEYLETFGVPLIGYQTKALPAFFCRTSPFDVSIRLDSASEIARAMVVKWQSGLNGGLVVANPIPEQFAMPEHTINAAIDQAVAEAEAQGVIGKESTPFLLARVAELTGGDSLKSNIQLVFNNAILASEIAKEYQRLAG val_MD_idx002175 val +phosphate Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C MDIWYGTAAVPKDLDNSAVTIGVFDGVHRGHQKLINATVEKAREVGAKAIMVTFDPHPVSVFLPRRAPLGITTLAERFALAESFGIDGVLVIDFTRELSGTSPEKYVEFLLEDTLHASHVVVGANFTFGENAAGTADSLRQICQSRLTVDVIDLLDDEGVRISSTTVREFLSEGDVARANWALGRHFYVTGPVVRGAGRGGKELGWPTANQYFHDTVALPADGVYAGWLTILPTEAPVSGNMEPEVAYAAAISVGTNPTFGDEQRSVESFVLDRDADLYGHDVKVEFVDHVRAMEKFDSVEQLLEVMAKDVQKTRTLLAQDVQAHKMAPETYFLQAES val_MD_idx006435 val +cephalosporin c Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(O)nc1=N MKMIEVVAAIIERDGKILLAQRPAQSDQAGLWAFAGGKVEPDESQRQALVRELREELGIEATVGEYVASHQREVSGRIIHLHAWHVPDFHGTLQAHEHQALVWCSPEEALQYPLAPADIPLLEAFMALRAARPAD val_MD_idx007714 val +h2o2 N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSYQIAVLAGDGIGPEVMAEARKVLKAVEARFGLNIEYTEYDVGGIAIDNHGCPLPEATLKGCEAADAILFGSVGGPKWEKLPPNEQPERGALLPLRGHFELFCNMRPAKLHDGLEHMSPLRSDISARGFDVLCVRELTGGIYFGKPKGRQGEGESEEAFDTMRYSRREISRIARIAFEAARGRRKKVTSVDKANVLACSVLWRQVVEEVAVDFPDVELEHIYIDNATMQLLRRPDEFDVMLCSNLFGDILSDEIAMLTGSMGLLSSASMNSTGFGLFEPAGGSAPDIAGKGIANPIAQILSAALMLRHSLKQEEAASAIERAVTKALNSGYLTGELLSSDQRHKAKTTVQMGDFIADAVKAGV val_MD_idx003200 val +l-malate CC(=O)Oc1ccc2c(C)cc(=O)oc2c1 MAFFDLPLEELKKYRPERYEEKDFDEFWEETLAESEKFPLDPVFERMESHLKTVEAYDVTFSGYRGQRIKGWLLVPKLEEEKLPCVVQYIGYNGGRGFPHDWLFWPSMGYICFVMDTRGQGSGWLKGDTPDYPEGPVDPQYPGFMTRGILDPRTYYYRRVFTDAVRAVEAAASFPQVDQERIVIAGGSQGGGIALAVSALSKKAKALLCDVPFLCHFRRAVQLVDTHPYAEITNFLKTHRDKEEIVFRTLSYFDGVNFAARAKIPALFSVGLMDNICPPSTVFAAYNYYAGPKEIRIYPYNNHEGGGSFQAVEQVKFLKKLFEKG val_WT_idx010489 val +acetyl-coa NCC(=O)O MDYKAAFRSAVEQIREEGRYRVFADLKRQRGQFPRATWTRQDGSEHEVVVWCSNDYLGQGQNPVVLEAMKAAVDEHGSGSGGTRNISGTNHDHVLLEQELADLHGKEAGLLFTSGYVSNEATLSVVQKILPGLIIFSDELNHASMIAGIRNGGGPRKIFKHNDLAHLEQLLAEAPADAPKLIAFESVYSMDGDIADLAGTVALAKKYGAMTYLDEVHAVGMYGPRGGGVAERDGLMGEIDIIEGTLGKAFGVMGGYITGDAEVIDAIRLMASGFIFTTSLPPALTAGALASVRWLKQHPEVREIHQERAATLKAMFKAAGLPVMDSVSHIVPVLVGDPVHCKMISDMLLADFGVYVQPINYPTVPRGTERLRFTPTPFHTDDMMRKLVAAMEKLWAHANVARMGGYAA val_MD_idx005088 val +nadp+ O=C(O)C[C@H](Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O)C(=O)O MIERYSRPEMSAIWTDENRFQAWLEVEILACEAWAELGVIPKEDVKVMRENASFDINRILEIEKDTRHEVVAFTRAVSESLGEERKWVHYGLTSTDVVDTALSYLLKQANDILLKDLERFVDIIKEKAKEHKYTVMMGRTHGVHAEPTTFGLKLALWHEEMKRNLERFKQAKAGIEVGKISGAVGTYANIDPFVEQYVCEKLGLKAAPISTQTLQRDRHADYMATLALIATSIEKFAVEIRGLQKSETREVEEFFAKGQKGSSAMPHKRNPIGSENMTGMARVIRGYMMTAYENVPLWHERDISHSSAERIILPDATIALNYMLNRFSNIVKNLTVFPENMKRNMDRTLGLIYSQRVLLALIDTGLTREEAYDTVQPKAMEAWEKQVPFRELVEAEEKITSRLSPEKIADCFDYNYHLKNVDLIFERLGLA val_MD_idx002232 val +l-threonine N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MKVAVLGAAGGIGQALALLLKTQLPSGSELSLYDIAPVTPGVAVDLSHIPTAVKIKGFSGEDATPALEGADVVLISAGVARKPGMDRSDLFNVNAGIVKNLVQQVAKTCPKACIGIITNPVNTTVAIAAEVLKKAGVYDKNKLFGVTTLDIIRSNTFVAELKGKQPGEVEVPVIGGHSGVTILPLLSQVPGVSFTEQEVADLTKRIQNAGTEVVEAKAGGGSATLSMGQAAARFGLSLVRALQGEQGVVECAYVEGDGQYARFFSQPLLLGKNGVEERKSIGTLSAFEQNALEGMLDTLKKDIALGEEFVNK val_WT_idx000700 val +l-phenylalanine O=C([O-])/C=C\C(=O)[O-] MGIRRIGLVVPSSNVTVETEMPALLSRHPGAEFSFHSTRMRMHTVSPEGLAAMNAQRERCVLEIADAAPEVILYACLVAVMVGGPGEHHRVESAVAEQLATGGSQALVRSSAGALVEGLRALDAQRVALVTPFMRPLAEKVVAYLEAEGFTISDWRALEVADNTEVGCIPGEQVMAAARSLDLSEVDALVISCCVQMPSLPLVETAEREFGIPVLSAATAGAYSILRSLDLPVAVPGAGRLLRQDSAVTAS val_MD_idx008667 val +acetaldehyde N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MANVTYTDTQLLIDGEWVDAASGKTIDVVNPATGKPIGRVAHAGIADLDRALAAAQSGFEAWRKVPAHERAATMRKAAALVRERADAIAQLMTQEQGKPLTEARVEVLSAADIIEWFADEGRRVYGRIVPPRNLGAQQTVVKEPVGPVAAFTPWNFPVNQVVRKLSAALATGCSFLVKAPEETPASPAALLRAFVDAGVPAGVIGLVYGDPAEISSYLIPHPVIRKVTFTGSTPVGKQLASLAGLHMKRATMELGGHAPVIVAEDADVALAVKAAGGAKFRNAGQVCISPTRFLVHNSIRDEFTRALVKHAEGLKVGNGLEEGTTLGALANPRQLTRMASVIDNARKVGASIETGGERIGSEGNFFAPTVIANVPLDADVFNNEPFGPVAAIRGFDKLEEAIAEANRLPFGLAGYAFTRSFANVHLLTQRLEVGMLWINQPATPWPEMPFGGVKDSGYGSEGGPEALEPYLVTKSVTVMAV val_MD_idx004007 val +gtp N=c1nc(O)c2c([nH]1)NCC([C@H](O)[C@H](O)CO)=N2 MRVEETEVFKKYFKNLTDRERAVFEGGITLGALFHQFVGTPVSKYNKESLERAIEEAMKNQPCVYDIKVKIRNVGEKYVSLDGKMLDVDLKIKINKTVAHLKLEYIPEIDFPLMYVKKFEE val_MD_idx008030 val +d-fructose O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 MFPKGFKFGFSEAGFQFEMGISDPDPNTDWYVWTHDKYNIQNHVVSGDLPENGAGYWDLYHRDHDFAQHLGMNAARIGIEWSRIFPKSTEEVKVSVQNDRGDVLNVDITDRDLDKLDKIANKDAVNHYRSIFSDFKNRGNYLIINLYHWSTPVWINDPSKRDIEKDNAVGNCFTTRSIVEFAKFAAYVARAFDDLADRWSTMNEPNILFNGQCSNDWRPDSMAIRKKLFAEAHARAYDSIKKFSEKPVGIVYANGDMQPLTDEDREARDLAEYEIRYSFFDAITKGDLSWYANAAQNRSLDYSSDKREDMANHLDWVGVNYYSRDVVKKDGDRWAIVPGYGYATGENKRSLDGRSSSDTGWEVYPEGIYHLVMSYQKHIGLPMMISENGVADDSDRLRPRYVASHLKNLESAIRDGAKVEGYLHWALTDNYEWASGFSKKFGLLKVDFKTKKRYIRPGALVFKEIVENNGVDEDLEWLAADKF val_WT_idx011174 val +glyceraldehyde Cc1ccc2c(C[C@H](N)C(=O)O)c[nH]c2c1 MEPHRPNVKTAVPLSLESYHISEEYGFLLPDSLKELPDHYRPWMEIANKLPQLIDAHQLQAHVDKMPLLSCQFLKGHREQRLAHLVLSFLTMGYVWQEGEAQPAEVLPRNLALPFVEVSRNLGLPPILVHSDLVLTNWTKKDPDGFLEIGNLETIISFPGGESLHGFILVTALVEKEAVPGIKALVQATNAILQPNQEALLQALQRLRLSIQDITKTLGQMHDYVDPDIFYAGIRIFLSGWKDNPAMPAGLMYEGVSQEPLKYSGGSAAQSTVLHAFDEFLGIRHSKESGDFLYRMRDYMPPSHKAFIEDIHSAPSLRDYILSSGQDHLLTAYNQCVQALAELRSYHITMVTKYLITAAAKAKHGKPNHLPGPPQALKDRGTGGTAVMSFLKSVRDKTLESILHPRG val_WT_idx001276 val +sulfide C[C@@H](O)CO MSEKTMRVQDYPLATRCPEHILTPTGKPLTDITLEKVLSGEVGPQDVRISRQTLEYQAQIAEQMQRHAVARNFRRAAELIAIPDERILAIYNALRPFRSSQAELLAIADELEHTWHATVNAAFVRESAEVYQQRHKLRKGS val_WT_idx013003 val +l-glutamate O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O MSTAKAPTLPASIFRAYDIRGVVGDTLTAETAYWIGRAIGSESLARGEPCVAVGRDGRLSGPELVKQLIQGLVDCGCQVSDVGMVPTPVLYYAANVLEGKSGVMLTGSHNPPDYNGFKIVVAGETLANEQIQALRERIEKNDLASGVGSVEQVDILPRYFKQIRDDIAMAKPMKVVVDCGNGVAGVIAPQLIEALGCSVIPLYCEVDGNFPNHHPDPGKPENLKDLIAKVKAENADLGLAFDGDGDRVGVVTNTGTIIYPDRLLMLFAKDVVSRNPGADIIFDVKCTRRLIALISGYGGRPVMWKTGHSLIKKKMKETGALLAGEMSGHVFFKERWFGFDDGIYSAARLLEILSQDQRDSEHVFSAFGSDISTPEINITVTEDSKFAIIEALQRDAQWGEGNITTLDGVRVDYPKGWGLVRASNTTPVLVLRFEADTEEELERIKTVFRNQLKAVDSSLPVPF val_MD_idx008896 val +nad+ CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O MDTTVPTFSLAELQQGLHQDEFRRCLRDKGLFYLTDCGLTDTELKSAKDLVIDFFEHGSEAEKRAVTSPVPTMRRGFTGLESESTAQITNTGSYSDYSMCYSMGTADNLFPSGDFERIWTQYFDRQYTASRAVAREVLRATGTEPDGGVEAFLDCEPLLRFRYFPQVPEHRSAEEQPLRMAPHYDLSMVTLIQQTPCANGFVSLQAEVGGAFTDLPYRPDAVLVFCGAIATLVTGGQVKAPRHHVAAPRRDQIAGSSRTSSVFFLRPNADFTFSIPLARECGFDVSLDGETATFQDWIGGNYVNIRLTSKA val_MD_idx003851 val +(r)-s-lactoylglutathione N=C(N)NCCC[C@H](N)C(=O)O MTESPTTHHGAAPPDSVATPVRPWSEFRLTPAEAAAAAALAARCAQRYDETDGPEFLLDAPVIAHELPRRLRTFMARARLDAWPHALVVRGNPVDDAALGSTPVHWRTARTPGSRPLSFLLMLYAGLLGDVFGWATQQDGRVVTDVLPIKGGEHTLVSSSSRQELGWHTEDAFSPYRADYVGLLSLRNPDGVATTLAGVPLDDLDERTLDVLFQERFLIRPDDSHLQVNNSTAQQGRVEFEGIAQAADRPEPVAILTGHRAAPHLRVDGDFSAPAEGDEEAAAALGTLRKLIDASLYELVLDQGDVAFIDNRRAVHGRRAFQPRYDGRDRWLKRINITRDLHRSRKAWAGDSRVLGQR val_WT_idx006670 val +1,2,7,8-octanetetrol N MRDVFEMMDRYGHEQVIFCRHPQTGLKAIIALHNTTAGPALGGCRMIPYASTDEALEDVLRLSKGMTYKCSLADVDFGGGKMVIIGDPKKDKSPELFRVIGRFVGGLNGRFYTGTDMGTNPEDMDIIYQESKSFAGLPKSYGGKGDTSIPTALGVFHGMRATARFLWGTDQLKGRVVAIQGVGKVGERLLQLLVEVGAYCKIADIDSVRCEQLKEKYGDKVQLVDVNRIHKESCDIFSPCAKGGVVNDDTIDEFRCLAIVGSANNQLVEDRHGALLQKRSICYAPDYLVNAGGLIQVADELEGFHEERVLAKTEAIYDMVLDIFHRAKNENITTCEAADRIVMERLKKLTDIRRILLEDPRNSARR val_MD_idx000764 val +cefotaxime OC1=NC(O)=NC1 MTKLIKNGTIVTATDIYEADLLIQDGKIAVIGRNLDESGAEVIDATGCYVFPGGIDPHTHLDIPFGGTVTKDDFESGTIAAAFGGTTTIIDFCLTNKGEPLKKAIETWHNKATGKAVIDYGFHLMISEITDDVLEELPKVIEEEGITSFKVFMAYKDVSQADDGTLYRTLVAAKELGALVMVHAENGDVIDYLTKKALEDGHTDPIYHALTRPPELEGEATGRACQLTELAGSQLYVVHVSCAQAVEKIAEARNKGLNVWGETCPQYLVLDQSYLEKPNFEGAKYVWSPPLREKWHQEVLWNALKNGQLQTLGSDQCSFDFKGQKELGRGDFTKIPNGGPIIEDRVSILFSEGVKKGRITLNQFVDIVSTRIAKLFGLFPKKGTIAVGADADLVIFDPTVERVISAETHHMAVDYNPFEGMKVTGEPVSVLCRGEFVVRDKQFVGKPGYGQYVKRAKYGALMADQDVVKMS val_MD_idx007406 val +nadph O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1 MSGKPVLHYANTRGRMESVRWLLAAAGVEFEEKFLEKKEDLQKLKSDGSLLFQQVPMVEIDGMKMVQTRAILNYIAGKYNLYGKDLKERALIDMYVEGLADLYELIMMNVVQPADKKEEHLANALDKAANRYFPVFEKVLKDHGHDFLVGNKLSRADVHLLETILAVEESKPDALAKFPLLQSFKARTSNIPNIKKFLQPGSQRKPRLEEKDIPRLMAIFH val_WT_idx002360 val +nad+ N=c1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O3)c2[nH]1 MKIYFATGNPNKIKEANIILKDLKDVEIEQIKISYPEIQGTLEEVAEFGAKWVYNILKKPVIVEDSGFFVEALNGFPGTYSKFVQETIGNEGILKLLEGKDNRNAYFKTVIGYCDENGVRLFKGIVKGRVSEEIRSKGYGFAYDSIFIPEEEERTFAEMTTEEKSQISHRKKAFEEFKKFLLDRI val_WT_idx003910 val +nadh O=C([O-])Cc1c[nH]c2ccccc12 MLDYFFNPRGIAVIGASNDPKKLGYEVFKNLKEYQGGKVYPVNVREEEVQGVKAYKSVKEIPGEVDLAIIVVPKKFVKQTLIECGEKGVKGVVIITAGFGETGEEGKREEKELVEIAHKYGMRIIGPNCVGIMNTHANLNATFITVAKKGNVAFISQSGALGAGIVYKTIKEDIGFSKFISVGNMADLDFADLMEYLADTQEDKAIALYIEGIKDGRRFIEVAKKVTKKKPVIALKAGKSESGSRAAASHTGSLAGSWKIYEAAFKQSGVLVANTIDEMLSMARAFTQPLPKGNRVAIMTNAGGPGVLTADEIDKRGLKLANLEEKTIEELRSFLPPMAAVKNPVDMIASARGEDYYRTAKLLLQDPNVDILIAICVVPTFAGMTPTEHAEGIIRAVKEVNNGKPVLALFMAGYVSEKAKELLEKNGIPTYERPEDVAAAAYALVQQAKNVGGGVNG val_WT_idx004585 val +h2o2 O=C(CO)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MAAPPQPVTHLIFDMDGLLLDTERLYSVVFQEICNRYDKKYSWDVKSLVMGKKALEAAQIIIDVLQLPMSKEELVEESQTKLKEVFPTAALMPGAEKLIIHLRKHGIPFALATSSGSASFDMKTSRHKEFFSLFSHIVLGDDPEVQHGKPDPDIFLACAKRFSPPPAMEKCLVFEDAPNGVEAALAAGMQVVMVPDGNLSRDLTTKATLVLNSLQDFQPELFGLPSYE val_WT_idx003124 val +h2o2 CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)Cc1ccccc1 MTSMTQSLREVIKAMTKARNFERVLGKITLVSAAPGKVICEMKVEEEHTNAIGTLHGGLTATLVDNISTMALLCTERGAPGVSVDMNITYMSPAKLGEDIVITAHVLKQGKTLAFTSVDLTNKATGKLIAQGRHTKHLGN val_WT_idx003021 val +cholesteryl myristate Cc1ccc(O)c(O)c1 MVNKLLSQLASVEILTPKIDDTLWFFKDILGLHEVGRKDRSVYLRGWEDWYAYSLKVTESDTAGVKEIVWRTYSEKDLIDSINIVNSNGLGLGWDEGEPDMGVGKGYKFILPSGQIGKLVWEMKIWRASGELRSGYKARPMKKPTKGVQAKDLSHIFIFAYNDESLAKTVELLKRLTFKVNEILKEGDKRIAYWMAVNGTAHDLAVSLDPSGVPARLNHVTFNVDYADDILKAADFYTDYGLEIVGGPLRHGITDSHSLYVKEPGGNVIELLHGGYLNVVPDWEPIVWDTKEDENRWLYYWGHVKEAFWHGSPIPANRVSDELKEIVRQKLGAKI val_WT_idx006534 val +3-phospho-d-glycerate COCc1ccc(O)cc1 MTRTLPPGVSDERFDAALQRFRDVVGDKWVLSTADELEAFRDPYPVGAAEANLPSAVVSPESTEQVQDIVRIANEYGIPLSPVSTGKNNGYGGAAPRLSGSVIVKTGERMNRILEVNEKYGYALLEPGVTYFDLYEYLQSHDSGLMLDCPDLGWGSVVGNTLDRGVGYTPYGDHFMWQTGLEVVLPQGEVMRTGMGALPGSDAWQLFPYGFGPFPDGMFTQSNLGIVTKMGIALMQRPPASQSFLITFDKEEDLEQIVDIMLPLRINMAPLQNVPVLRNIFMDAAAVSKRTEWFDGDGPMPAEAIERMKKDLDLGFWNFYGTLYGPPPLIEMYYGMIKEAFGKIPGARFFTHEERDDRGGHVLQDRHKINNGIPSLDELQLLDWVPNGGHIGFSPVSAPDGREAMKQFEMVRNRANEYNKDYAAQFIIGLREMHHVCLFIYDTAIPEAREEILQMTKVLVREAAEAGYGEYRTHNALMDDVMATFNWGDGALLKFHEKIKDALDPNGIIAPGKSGIWSQRFRGQNL val_WT_idx006101 val +adenosine 3',5'-bisphosphate O=P(O)(O)OCC(O)CO MNGFSDLNPSESKPSLSQLAPLEAILFDVDGTLCDSDPIHLIAFQELLQEIGFNNGVPIDEKFFVENIAGRHNSEIALLLFPDDVSRGLKFCDEKEALYRKIVAEKIKPLDGLIKLTKWIEDRGLKRAAVTNAPKENAELMISKLGLTDFFQAVILGSECEFPKPHPGPYLKALEVLNVSKEHTLVFEDSISGIKAGVAAGMPVIGLTTGNPASLLMQAKPAFLIENYADPKLWAVLEELDNKS val_MD_idx006802 val +mg2+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSSKQQFVALSDGHFIPALGFGTYKPNEVPKSKSVEATKLAIGVGYRHIDTAYVYHVEEEIGQAIQSKIKAGDVKREDMFITTKLWCTCFRPELVRPSLEKSLKNLQLDYVDLYIMHFPVPMKSGNNDFPADGQGKLLLDTVDFCATWEALETCKDAGLVKSIGVSNFNHRQLERILNKPGLKYKPVCNQVECHIYNNQSKLLDYCKSKDIVLVAFGALGTQRYKECVDQNSPVLLNDPVLCDVAKKNKRSPALIALRYLVQRGVVPLAQSFKENEMKENLQVFEFQLSSEDMKTLEGLNKNFRYLPVKCFADHPEYPYSEEY val_WT_idx005860 val +1-hexanol N[C@@H](CCC[C@H](N)C(=O)O)C(=O)O MANINENYLKLKAGYLFPEISKRVKIYSEKNPSAKIIRLGIGDVTLPIVPSVVDAMVEASKEMGTVGGFHGYGPEQGYSFLLKSIADHDYGSLGIKIDESEIFVSDGSKCDCGNIQEIFSTDSKIAVADPVYPVYVDTNVMAGRTGEIGPDGRYSNLIYMPATKENGFQPEIPKEKADIVYLCYPNNPTGTVTTKESLKAWVEYAKKNNSIILYDSAYEAFISEPGVPRSIYEVEGAKEVAIEFRSFSKTAGFTGLRCAYIVIPKELKGRTRSGEEVSLNSLWNRRHTTKFNGVSYVTQKGAEACYSPQGKKEIQTSIAYYMANASKIRDGLKKAGYEVFGGVNAPYIWLKTSDNLSSWDFFDKLLNKAQVVGTPGSGFGPAGEGYFRLSAFGKKEDVEEAIARITSL val_WT_idx009495 val +1-octanal CC(=O)C(=O)[O-] MAPPSLPCGIYAPTMTFFHPESEDIDIPTIKHHAQRLAKAGLAGLVVMGSNGEAVHCTRDEKIAVLSATREALDAAGFQSVPVLFGATEGSVRGTIELCKLAAAAGAAAALVLPPSYYRAQTDEASIEAYFVAVADASPIPLVLYNYPGAVSGIDMDSDLLIRLAQHKNIVGTKFTCGNTGKLTRVALATDAKTPFRDGSGYMAFGGMCDFTLQTLVSGGSGIIAGGANVMPKLCVKVWDSYSQGNRDEAEKLQKVLSRGDWPLTKAAIAGTKSAIQTYYGYGGYPRRPLKRLEQARVSAIEEGIREAMEIEKTL val_WT_idx004058 val +l-ornithine CC(C)=CCc1cccc2[nH]cc(C[C@H](N)C(=O)O)c12 MTISAPPIIDIRQAGLESSIPDQVVEGLTKEVKTLPALLFYSTKGIQHWNRHSHAADFYPRHEELCILKAEASKMAASIAQDSLVIDMGSASMDKVILLLEALEEQKKSITYCALDLSYSELASNFQAIPVDRFHYVRFAALHGTFDDGLHWLQNAPDIRNRPRCILLFGLTIGNFSRDNAASFLRNIAQSALSTSPTQSSIIVSLDSCKLPTKILRAYTADGVVPFALASLSYANSLFHPKGDRKIFNEEDWYFHSEWNHALGRHEASLITQSKDIQLGAPLETVIVRRDEKIRFGCSYKYDKAERDQLFHSAGLEDAAVWTAPDCDVAFYQLRLRLN val_WT_idx008075 val +2-hydroxyhexanoate CC(=O)c1ccccc1O MGEIESYCNKELGPLPTKAPTLSKNVLDLFSLKGKVASVTGSSGGIGWAVAEAYAQAGADVAIWYNDHDADEKAEHLQKTYGVHSKAYKCNISDPKSVEETISQQEKDFGTIDVFVANAGVTWTQGPEIDVDNYDSWNKIISVDLNGVYYCSHNIGKIFKKNGKGSLIITSSISGKIVNIPQLQAPYNTAKAACTHLAKSLAIEWAPFARVNTISPGYIDTDITDFASKDMKAKWWQLTPLGREGLTQELVGGYLYLASNASTFTTGSDVVIDGGYTCP val_MD_idx002618 val +nad+ OCCCCCCO MANEVIKCKAAVAWEAGKPLSIEEIEVAPPKAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKTILHYMGTSTFSEYTVVADISVAKIDPLAPLDKVCLLGCGISTGYGAAVNTAKLEPGSVCAVFGLGGVGLAVIMGCKVAGASRIIGVDINKDKFARAKEFGATECINPQDFSKPIQEVLIEMTDGGVDYSFECIGNVKVMRAALEACHKGWGVSVVVGVAASGEEIATRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTHNLSFDEINKAFELMHSGKSIRTVVKI val_WT_idx000149 val +2-deoxy-d-glucose C[N+](C)(C)CC(O)CC(=O)[O-] MSFITKAACVGGGVIGGAWVARFALAGIDVKIFDPHPEAERIIGEVMANAERAYAMLTMAPLPPKGKLTFCKSIEEAVEGADWIQESVPERLELKRGVITKIDAAARPDALIGSSTSGLLPSDLQSEMHHPERMFVAHPYNPVYLLPLVELVGGKKTSKATIERAMQGVEQIGMKGVVIAKEIEAFVGDRLLEALWREALWLIQDDICHTETLDNVMRYGAGMRWAQMGLFETYRIAGGEAGMRHFLAQFGPCLKWPWTKFTDVVDLDDALVEKIGAQSDAQAAGRSIRELERIRDENLVGIMHALKSGNGGEGWGAGKLLADFEAKLWANARKPEADLGDVKPLRILDTKVSAAWVDYNGHMTEHRYLQVFGDTSDGVLRLIGVDLDYVRDGHSYYTVETHIRNLGDEASGEALYSTCQILSSDEKRLHIFSTIYNAATNEAVATAEQMMLHVDSKAGKAVAAPEAVLSKLRAITEAHAQLQTPDGAGRFVGQKRA val_MD_idx002551 val +p-nitrobenzaldehyde N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MKIRFVFILSVLISGVCCISKNVSRRVANRMTAHSRFLFVHDKYKRNKNFKLKNNKEENNFINLYTVKNPLKCKIVDKINLVRPNSPNEVYHLEINHNGLFKYLEGHTCGIIPYYNELDNNPNNQINKDHNIINTTNHTNHNNIALSHIKKQRCARLYSISSSNNMENLSVAIKIHKYEQTENAPNITNYGYCSGFIKNLKINDDIYLTGAHGYFNLPNDAIQKNTNFIFIATGTGISPYISFLKKLFAYDKNNLYNRNSNYTGYITIYYGVYNEDSILYLNELEYFQKMYPNNINIHYVFSYKQNSDATSFYVQDEIYKRKTEFLNLFNNYKCELYICGHKSIRYKVMDILKSHDQFDEKKKKRVHVEVY val_WT_idx001476 val +daunorubicin COc1cccc(OC)c1O MKLEKFVDRLPIPQVLQPQSKSKEMTYYEVTMKEFQQQLHRDLPPTRLFGYNGVYPGPTFEVQKHEKVAVKWLNKLPDRHFLPVDHTLHDDGHHEHEVKTVVHLHGGCTPADSDGYPEAWYTKDFHAKGPFFEREVYEYPNEQDATALWYHDHAMAITRLNVYAGLVGLYFIRDREERSLNLPKGEYEIPLLIQDKSFHEDGSLFYPRQPDNPSPDLPDPSIVPAFCGDTILVNGKVWPFAELEPRKYRFRILNASNTRIFELYFDHDITCHQIGTDGGLLQHPVKVNELVIAPAERCDIIVDFSRAEGKTVTLKNRIGCGGQDADPDTDADIMQFRISKPLKQKDTSSLPRILRKRPFYRRHKINALRNLSLGAAVDQYGRPVLLLNNTKWHEPVTETPALGSTEIWSIINAGRAIHPIHLHLVQFMILDHRPFDIERYQENGELVFTGPAVPPAPNEKGLKDTVKVPPGSVTRIIATFAPYSGRYVWHCHILEHEDYDMMRPLEVTDVRHQ val_WT_idx001052 val +nadph Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MASPRELTQNPLKKIWMPYSNGRPALHASQRGVCMTNCPTLIVMVGLPARGKTYISKKLTRYLNWIGVPTREFNVGQYRRDMVKTYKSFEFFLPDNEEGLKIRKQCALAALNDVRKFLSEEGGHVAVFDATNTTRERRAMIFNFGEQNGYKTFFVESICVDPEVIAANIVQVKLGSPDYVNRDSDEATEDFMHRIECYENSYESLDEEQDRDLSYIKIMDVGQSYVVNRVADHIQSRIVYYLMNIHVTPRSIYLCRHGESELNLKGRIGGDPGLSPRGREFSKHLAQFISDQNIKDLKVWTSQMKRTIQTAEALSVPYEQWKVLNEIDAGVCEEMTYEEIQDHYPLEFALRDQDKYRYRYPKGESYEDLVQRLEPVIMELERQENVLVICHQAVMRCLLAYFLDKAAEELPYLKCPLHTVLKLTPVAYGCKVESIFLNVAAVNTHRDRPQNVDISRPSEEALVTVPAHQ val_MD_idx001319 val +nadp+ CC(C)C=O MKLEGKKVTVHDMTLRDGMHPKRHQMTLEQMKSIACGLDAAGIPLIEVTHGDGLGGSSVNYGFPAHSDEEYLGAVIPLMKQAKVSALLLPGIGTVEHLKMAKDLGVNTIRVATHCTEADVSEQHITQSRKLGLDTVGFLMMAHMASPEKLVSQALLMQGYGANCIYVTDSAGYMLPDDVKARLSAVRAALKPETELGFHGHHNLAMGVANSIAAIEAGATRIDAAAAGLGAGAGNTPMEVFIAVCARMGIETGVDVFKIQDVAEDLVVPIMDHVIRIDRDSLTLGYAGVYSSFLLFAKRASAKYGVPARDILVELGRRGMVGGQEDMIEDTAMTMARERGLTLTAA val_WT_idx001484 val +nadp+ ClCCCl MINAIRTPDQRFSNLDQYPFSPNYLDDLPGYPGLRAHYLDEGNSDAEDVFLCLHGEPTWSYLYRKMIPVFAESGARVIAPDFFGFGKSDKPVDEEDYTFEFHRNFLLALIERLDLRNITLVVQDWGGFLGLTLPMADPSRFKRLIIMNACLMTDPVTQPAFSAFVTQPADGFTAWKYDLVTPSDLRLDQFMKRWAPTLTEAEASAYAAPFPDTSYQAGVRKFPKMVAQRDQACIDISTEAISFWQNDWNGQTFMAIGMKDKLLGPDVMYPMKALINGCPEPLEIADAGHFVQEFGEQVAREALKHFAETE val_WT_idx012519 val +dibromothymoquinone CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O MDTTVPTFSLAELQQGLHQDEFRRCLRDKGLFYLTDCGLTDTELKSAKDLVIDFFEHGSEAEKRAVTSPVPTMRRGFTGLESESTAQITNTGSYSDYSMCYSMGTADNLFPSGDFERIWTQYFDRQYTASRAVAREVLRATGTEPDGGVEAFLDCEPLLRFRYFPQVPEHRSAEEQPLRMAPHYDLSMVTLIQQTPCANGFVSLQAEVGGAFTDLPYRPDAVLVFCGAIATLVTGGQVKAPRHHVAAPRRDQIAGSSRTSSVFFLRPNADFTFSVPLAREYGFDVSLDGETATFQDWIGGNYVMIRRTSKA val_MD_idx003830 val +atp N[C@@H](CO)C(=O)O MIVLVTGATAGFGECITRRFIQQGHKVIATGRRQERLQELKDELGDNLYIAQLDVRNRAAIEEMLASLPAEWCNIDILVNNAGLALGMEPAHKASVEDWETMIDTNNKGLVYMTRAVLPGMVERNHGHIINIGSTAGSWPYAGGNVYGATKAFVRQFSLNLRTDLHGTAVRVTDIEPGLVGGTEFSNVRFKGDDGKAEKTYQNTVALTPEDVSEAVWWVSTLPAHVNINTLEMMPVTQSYAGLNVHRQ val_WT_idx005679 val +n(omega)-(l-arginino)succinate O=C[C@H](O)COP(=O)(O)O MRTFFVGGNWKANPKTVEEAEKLIEMLNGAKVEGNVEVVVAAPFLFLPTLQQKLRKDWKVSAENVFTKPNGAFTGEVTVPMIKSFGIEWTILGHSERRDILKEDDEFLAAKAKFALENGMKIIYCCGEHLSEREAGKASEFVSAQIEKMIPAIPAGKWDDVVIAYEPIWAIGTGKVASTQDAQEMCKVIRDILAAKVGADIANKVRILYGGSVKPNNCNELAACPDVDGFLVGGASLEPGFINIVNSNVHSK val_MD_idx008750 val +nadph C=CC1=C(C)C(/C=c2\[nH]/c(=C\c3[nH]c(/C=C4\N=C(O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)=NC1=O MERPQLDSMSQDLSEALKEATKEVHIRAENSEFMRNFQKGQVSREGFKLVMASLYHIYTALEEEIERNKQNPVYAPLYFPEELHRRAALEQDMAFWFGPHWQEAIPYTPATQHYVKRLHEVGGTHPELLVAHAYTRYLGDLSGGQVLKKIAQKAMALPSSGEGLAFFTFPSIDNPTKFKQLYRARMNTLEMTPEVKHRVTEEAKTAFLLNIELFEELQALLTEEHKDQSPSQTEFLRQRPASLVQDTTSAETPRGKSQISTSSSQTPLLRWVLTLSFLLATVAVGIYAM val_MD_idx004161 val +2',3'-dideoxycytidine N[C@H](CCC[C@H](N)C(=O)O)C(=O)O MKLNKLVNTELDCDIDHLVLDSRDRVKNGMFFCLKGLTVDGHQFAKQAVENGAVAVVHSDDIDVIEGIVYIRVDDVMTELHRVTDVFYNSPSTNMYVYGITGTNGKSTTMLTVRNILRRFGVNAGYIGTISVEYNEHKFAPSLTTPDIVELQSYLQDMRLEGVEEVCLEVSSQGLALRRVESIDFDNASFTNLTHDHLDYHKTMENYFEAKKMLFDNLKPSGFMVLNIDNEYGEILQNQDYSNVVTYGVDNPKAHYRAKDIVLHEDFTEFTLIHEGKTYPVVTNFVAIFNVYNMLNVIAILHQRGYALEKIIPELKDIEHVDGRQTMVNKGQPFRVIVDFGHAPDSMKNVYEFVRSTQDEGARLITVFGAAGGRDTAKRPIMGRVASMYCDHVIITEHDNRDERVVDITQDIITGIESNNYEFVPNRTDAIEKALKMALPGDTVVLIGKGEEKFIYREQGSKETWMGDEVCASLILDKLYGGKENEIK val_WT_idx014080 val +gdp-d-mannose O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO MIIGTYRLQLNKKFTFYDVIENLDYFKELGVSHLYLSPILKARPGSAHGYDVVDHSEINEELGGKEGYFTLVKEAKSRGLGIIQDIVPNHMAIHHTNWRLMDLLKNWKNSKYYNYFDHYDDNKIILPILEDELDTVIDKGLIKVQKDKIEYRGFILPINDEGVEFLKKINCFDNSCLKKEDIKKLLLMQYYRLTYWKKDYPNYRRFFAVNDLIAVRVELDEVFRESHEIIGKLLVDGLRIDHIDGLYNPKEYLDKLRQLVGNDKIIYVEKILSINEKLRDDWKVDGTTGYDFLNYVNMLLVDGSGEEELTKFYENFIGRKINIDELIIQSKKLVANQLFKGDIERLSKLLNVNYDYLVDFLACMKKYRTYLPYEDINGIRECDKEGKLKDEKGIMRLQQYMPAIWAKGYEDTTLFIYNRLISLNEVGSDLRRFSLSIDDFHNFNQSRVNTISMNTLSTHDTKFSEDVRARISVLSEIPKEWEERVIYWHDLLRPNIDKNDEYRFYQTLVGSYEGFDNKERIKNHMIKVIREAKVHTTWENPNIEYENKVLDFIDEAFENSNFRNDFESFEKKIVYFGYMKSLVATTLKFLSPGVPDIYQGTEVWRFLLTDPDNRMPVDFKKLRELLNNLTEKNLELSDPRVKMLYVKKLLQLRREYSLNDYKPLPFGFQRGKVTVLFSPIVTREVKEKISIRQKSVDWIRNEEISSGVYNLSELIGEHRVVILTEKVGELPI val_MD_idx008943 val +5beta-androstane-3,17-dione O=C(O)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1 MPMILGYWDIRGLAHAIRLLLEYTDSSYEEKKYTMGDAPDYDRSQWLNEKFKLGLDFPNLPYLIDGAHKITQSNAILCYIARKHNLCGETEEEKIRVDILENQTMDNHMQLGMICYNPEFEKLKPKYLEELPEKLKLYSEFLGKRPWFAGNKITFVDFLVYDVLDLHRIFEPKCLDAFPNLKDFISRFEGLEKISAYMKSSRFLPRPVFSKMAVWGNK val_WT_idx002365 val +16-hydroxyhexadecanoic acid O=Cc1ccccc1C(=O)O MLSAASRVVSRAAVHCALRSPPPEARALAMSRPPPPRVASVLGTMEMGRRMDAPASAAAVRAFLERGHTELDTAFMYSDGQSETILGGLGLGLGGGDCRVKIATKANPWDGKSLKPDSVRSQLETSLKRLQCPQVDLFYLHAPDHGTPVEETLHACQRLHQEGKFVELGLSNYASWEVAEICTLCKSNGWILPTVYQGMYNATTRQVETELFPCLRHFGLRFYAYNPLAGGLLTGKYKYEDKDGKQPVGRFFGNSWAETYRNRFWKEHHFEAIALVEKALQAAYGASAPSVTSAALRWMYHHSQLQGAHGDAVILGMSSLEQLEQNLAATEEGPLEPAVVDAFNQAWHLVAHECPNYFR val_WT_idx000408 val +piperacillin CC(C)C[C@H](N)C(=O)O MNVFFMFSLLFLAALGSCAHDRNPLEECFRETDYEEFLEIARNGLTVTSNPKHVVIVGAGMAGLSAAYVLAGAGHQVTVLEASERVGGRVRTYRKKDWYANLGPMRLPTKHRIVREYIRKFGLQLNEFFQENENAWYFIKNIRKRVREVKNNPGILEYPVKPSEEGKSAAQLYVESLRKVVKELKRTNCKYILDKYDTYSTKEYLLKEGNLSPGAVDMIGDLLNEDSGYYVSFIESLKHDDIFGYEKRFDEIVGGMDQLPTSMYEAIKEKVQVHFNARVIEIQQNDRETKVTYQTSANEMSSVTADYVIVCTTSRAARRIKFEPPLPPKKAHALRSVHYRSGTKIFLTCKRKFWEDDGIRGGKSTTDLPSRFIYYPNHNFTSGVGVIIAYGIGDDANFFQALDFKDCADIVINDLSLIHQLPKEDIQTFCRPSMIQRWSLDKYAMGGITTFTPYQFQHFSEALTAPFKRIYFAGEYTAQFHGWIDSTIKSGLTAARDVNRASENPSGIHLSNDNEF val_WT_idx007595 val +cinnamyl alcohol CN1[C@@H]2CC[C@H]1CC(=O)C2 MAGRWNLEGCTALVTGGSRGIGYGIVEELASLGASVYTCSRNQKELNDCLTQWRSKGFKVEASVCDLSSRSERQELMNTVANHFHGKLNILVNNAGIVIYKEAKDYTVEDYSLIMSINFEAAYHLSVLAHPFLKASERGNVVFISSVSGALAVPYEAVYGATKGAMDQLTRCLAFEWAKDNIRVNGVGPGVIATSLVEMTIQDPEQKENLNKLIDRCALRRMGEPKELAAMVAFLCFPAASYVTGQIIYVDGGLMANCGF val_WT_idx000559 val +nadph CC(=O)C(=O)[O-] MTPQKSDACSDPVYTVGDYLLDRLAELGVSEIFGVPGDYNLQFLDHIVAHPTIRWVGSANELNAGYAADGYGRLRGMSAVVTTFGVGELSVTNAIAGSYAEHVPVVHIVGGPTKDAQGTRRALHHSLGDGDFEHFLRISREITCAQANLMPATAGREIDRVLSEVREQKRPGYILLSSDVARFPTEPPAAPLPRYPGGTSPRALSLFTKAAIELIADHQLTVLADLLVHRLQAVKELEALLAADVVPHATLMWGKSLLDESSPNFLGIYAGAASAERVRAAIEGAPVLVTAGVVFTDMVSGFFSQRIDPARTIDIGQYQSSVADQVFAPLEMSAALQALATILTGRGISSPPVVPPPAEPPPAMPARDEPLTQQMVWDRVCSALTPGNVVLADQGTSFYGMADHRLPQGVTFIGQPLWGSIGYTLPAAVGAAVAHPDRRTVLLIGDGAAQLTVQELGTFSREGLSPVIVVVNNDGYTVERAIHGETAPYNDIVSWNWTELPSALGVTNHLAFRAQTYGQLDDALTVAAARRDRMVLVEVVLPRLEIPRLLGQLVGSMAPQ val_WT_idx012754 val +udpglucose C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O MIEKLAEIRKKIDEIDNKILKLIAERNSLAKDVAEIKNQLGIPINDPEREKYIYDRIRKLCKEHNVDENIGIKIFQILIEHNKALQKNYLEETQNKNKK val_MD_idx008949 val +nadp+ CCCC(=O)Oc1ccc2ccccc2c1 MNTRSLVLPELLPLLGEIPTVDLSAESLPAFRAGLEQTAGQSFLQAEDYPVTLERLNIPGTENAPPIRLLTVRPRKEATGPRRALLHLHGGGYFAGQPELTTTQLCQFAQELDCVVISPDYRLTPEHPFPAAIEDAYTTLCWITRNADTLGIDPARIGLTGESAGGGLAAGLALLTRDREGPALLFQNLIYPVLDDRTITGQPDASPVGGEFLWTRASNTFMWTALLNPVAPGSADVSPYAAPARATDLSDLPPVYLCVGALDLFLDEDLAYARRLIHQGISVELEIVPGACHIFDQTDTPVATRSIARRIDAMKRGFGL val_WT_idx010398 val +piperacillin Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2OC(O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O MESQEPTESSQNGKQYIISEELISEGKWVKLEKTTYMDPTGKTRTWESVKRTTRKEQTADGVAVIPVLQRTLHYECIVLVKQFRPPMGGYCIEFPAGLIDDGETPEAAALRELEEETGYKGDIAECSPAVCMDPGLSNCTIHIVTVTINGDDAENARPKPKPGDGEFVEVISLPKNDLLQRLDALVAEEHLTVDAQVYSYALALKHANAKPFEVPFLKF val_MD_idx007594 val +gibberellin a9 CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O MNSTSRRSANYKPTIWNNEYLQSLNSIYGEKRFLEQAEKLKDEVRMLLEKTSDPLDHIELVDVLQRLAISYHFTEYIDRNLKNIYDILIDGRRWNHADNLHATTLSFRLLRQHGYQVSPEVFRNFMDETGNFKKNLCDDIKGLLSLYEASYLLTEGETIMDSAQAFATHHLKQKLEENMNKNLGDEIAHALELPLHWRVPKLDVRWSIDAYERRQDMNPLLLELAKLDFNIAQSMYQDELKELSRWYSKTHLPEKLAFARDRLVESYLWGLGLASEPHHKYCRMMVAQSTTLISIIDDIYDVYGTLDELQLFTHAVDRWDIKYLEQLPEYMQICFLALFNTVNERSYDFLLDKGFNVIPHSSYRWAELCKTYLIEANWYHSGYKPSLNEYLNQGLISVAGPHALSHTYLCMTDSLKEKHILDLRTNPPVIKWVSILVRLADDLGTSTDELKRGDNPKSIQCHMHDTGCNEEETRAYIKNLIGSTWKKINKDVLMNFEYSMDFRTAAMNGARVSQFMYQYDDDGHGVPEGKSKERVCSLIVEPIPLP val_WT_idx013114 val +nad+ N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(O)n1 MIVVLVDPRRPALVPVDAVEFLTGDVQYTEEMPVKVPWSLPSARPAYDGEDAPVLLSSDPEHPVVKARLAAGDRLIAAPEPQPGERLVDAVALMDKLRTSGPWESEQTHDSLRRYLLEETYELFDAVRSGNADELREELGDVLLQVLFHARIAEDAPHHPFSIDDVADALVRKLGNRVPAVLAGESISLDEQLAQWEERKAQEKKVKARASSMDDVPTGQPALALAQKVLARVSQAGLPAELIPASLTSVSVSADTDSENELRTAVLEFMDTVREVEAAVAAGRRGEDVPEELDVAPLGVISEDEWRAYWPGAESSASEAEPEE val_WT_idx003902 val +l-alanine CC(=O)C(=O)[O-] MRILFFSSQAYDSESFQASNHRHGFELHFQQAHLQADTAVLAQGFEVVCAFVNDDLSRPVLERLAAGGTRLVALRSAGYNHVDLAAAEALGLPVVHVPAYSPHAVAEHAVGLILTLNRRLHRAYNRTREGDFSLHGLTGFDLHGKRVGVIGTGQIGETFARIMAGFGCELLAYDPYPNPRIQALGGRYLALDALLAESDIVSLHCPLTADTRHLIDAQRLATMKPGAMLINTGRGALVNAAALIEALKSGQLGYLGLDVYEEEADIFFEDRSDQPLQDDVLARLLSFPNVVVTAHQAFLTREALAAIADTTLDNIAAWQDGTPRNRVRA val_WT_idx005476 val +n(omega)-(l-arginino)succinate O=C[C@H](O)COP(=O)(O)O MARKYFVAANWKENGTLESIKSLTNSFNNLDFDPSKLDVVVFPVSVHYDHTRKLLQSKFSTGIQNVSKFGNGSYTGEVSAEIAKDLNIEYVIIGHFERRKYFHETDEDVREKLQASLKNNLKAVVCFGESLEQREQNKTIEVITKQVKAFVDLIDNFDNVILAYEPLWAIGTGKTATPEQAQLVHKEIRKIVKDTCGEKQANQIRILYGGSVNTENCSSLIQQEDIDGFLVGNASLKESFVDIIKSAM val_MD_idx008713 val +l-ornithine CC(=O)c1c(C)n([O-])c2ccccc2[n+]1=O MSSNTRVALVTGANKGIGFAIVRDLCRQFAGDVVLTARDVARGQAAVKQLQAEGLSPRFHQLDIIDLQSIRALCDFLRKEYGGLDVLVNNAAIAFQLDNPTPFHIQAELTMKTNFMGTRNVCTELLPLIKPQGRVVNVSSTEGVRALNECSPELQQKFKSETITEEELVGLMNKFVEDTKNGVHRKEGWSDSTYGVTKIGVSVLSRIYARKLREQRAGDKILLNACCPGWVRTDMGGPKAPKSPEVGAETPVYLALLPSDAEGPHGQFVTDKKVVEWGVPPESYPWVNA val_WT_idx004944 val +nadph CCOS(=O)(=O)[O-].CC[n+]1c2ccccc2nc2ccccc21 MKHVLTLLALASVFAVSNQALAYDGQNCKEPGNCWENKPGYPEKIAGSKYDPKHDPVELNKQEESIKAMDARNAKRIANAKSSGNFVFDVK val_WT_idx000958 val +nadh CCCCC(=O)C(=O)[O-] MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTATDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE val_MD_idx000723 val +(2s)-2-pentanol O=C([O-])C(=O)[O-] MGTTSENSKPLDGIKVIDFGGVQSVPSAAQLLAWYGADVIKIERVGVGDITRNQLRDIPDADALYFTMLNCNKRSVELNTKTPEGKAVFEKCIKWADILLENFRPGAMERMGFTWEYLQQLNPRLIYGTVKGFGENSPWAGVSAYENVAQCAGGATSTTGYWNGAPLVDGQAPGNNNGPLVSAAALGDSNTGNHLLIGVLAALFGRERTGKGQKISVSMQDAVLNLCRVKLRDQQRLERVGYLEEYPQYPNGKFGDTVPRGGNAGGGGQPGWILKCKGWETDDNAYIYCTVQEQDWGPTCEAIGKPEWATDPKYNTAKARETHMFEIFAAIEKAIADKTKYEAVAHLAKYRVPCSPVLSMKEIAEAPDLRESGTIVEVQQPKRGTFLTINPIKFSGFTPEIKAAPLLGQHTDEVLAELGYSAEEIKSLRDKKITCA val_WT_idx010256 val +d-sorbitol OC[C@H]1O[C@@H]2O[C@H]3[C@H](O)[C@@H](O)[C@@H](O[C@H]4[C@H](O)[C@@H](O)[C@@H](O[C@H]5[C@H](O)[C@@H](O)[C@@H](O[C@H]6[C@H](O)[C@@H](O)[C@@H](O[C@H]7[C@H](O)[C@@H](O)[C@@H](O[C@H]1[C@H](O)[C@H]2O)O[C@@H]7CO)O[C@@H]6CO)O[C@@H]5CO)O[C@@H]4CO)O[C@@H]3CO MYKIIGREIYGKGRKGRYIVKFTRHWPQYAKNIYLIGEFTSLYPGFVKLRKIEEQGIVYLKLWPGEYGYGFQIDNDFENVLDPDNEEKKCVHTSFFPEYKKCLSKLVIKEPDNPLDKIIHIEESGFIHKFNGEIIIRLIAPTEINEPLIDLGNEIREPLTKHVVGDNIVYQYIIPSRSILRYRFIFNYNDKKLFYGDEGVSENSSYIVVNSKYIPGVDKPRWYMGTVYYQIFIDSFDNGDPNNDPPNRIKKTVPREYGYYGGDLAGIMKHIDHLEDLGVETIYLTPIFSSTSYHRYDTIDYKSIDKYLGTMEDFEKLVQVLHSRKIKIVLDITMHHTNPCNELFVKALREGENSPYWEMFSFLSPPPKEIVELMLKYIDGEECRSRELYKLDYFRNNKPFYEAFFNIWLMAKFNHDNPRTVDYFIDITKFWIDKGIDGFRIDVAMGIHYSWMKQYYEYIKNTYPDFLVLGELAENPRIYMDYFDSAMNYYLRKAILELLIYKRIDLNEFISRINNVYAYIPHYKALSLYNMLGSHDVPRIKSMVQNNKLLKLMYVLIFALPGSPVIYYGDEIGLEGGRDPDNRRPMIWDRGNWDLELYEHIKKLIRIYKSCRSMRHGYFLVENLGSNLLFIKRWINNEEIIFLLNVSSKDISVDLKKLGKYSFDIYNEKNIDQHVENNVLLRGYGFLILGSKPCNI val_WT_idx011006 val +l-alanine Nc1ccccc1C(=O)[O-] MNINEILKKLINKSDLEINEAEELAKAIIRGEVPEELVSAILVALRDKGESKNEIVGFARAMRELAIKIDVPNAIDTAGTGGGGLGTVNVSTASAILLSLVNPVAKHGNRAVSGKSGSADVLEALGYNIIVPPERAKELVNKTNFVFLSAQYYHPAMKNVANVRKTLGIRTIFNILGPLTNPANAKYQLMGVFSKDHLDLLSKSAYELDFNKIILVYGEPGIDEVSPIGNTFMKIVSKRGIEEVKLNVTDFGISPIPIEKLIVNSAEDSAIKIVRAFLGKDEHVAEFIKINTAVALFALDRVGDFREGYEYADHLIEKSLDKLNEIISMNGDVTKLKTIVVKSSG val_MD_idx005476 val +acetoacetyl-coa CCOP(=O)(OCC)Oc1ccc([N+](=O)[O-])cc1 MQTRRVVLKSAAAAGTLLGGLAGCASVAGSIGTGDRINTVRGPITISEAGFTLTNEHICGSSAGFLRAWPEFFGSRKALAEKAVRGLRRARAAGVRTIVDVSTFDIGRDVSLLAEVSRAADVHIVAATGLWFDPPLSMRLRSVEELTQFFLREIQYGIEDTGIRAGIIKVATTGKATPFQELVLKAAARASLATGVPVTTHTAASQRDGEQQAAIFESEGLSPSRVCIGHSDDTDDLSYLTALAARGYLIGLDHIPHSAIGLEDNASASALLGIRSWQTRALLIKALIDQGYMKQILVSNDWLFGFSSYVTNIMDVMDRVNPDGMAFIPLRVIPFLREKGVPQETLAGITVTNPARFLSPTLRAS val_MD_idx001753 val +nadph [C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[C-]#N.[Fe+3] STPAITLENPDIKYPLRLIDKEVVNHDTRRFRFALPSPEHILGLPVGQKIYLSARIDGNLVIRPYTPVSSDDDKGFVDLVIKVYFKDTHPKFPAGGKMSQYLESMKIGDTIEFRGPNGLLVYQGKGKFAIRPDKKSSPVIKTVKSVGMIAGGTGITPMLQVIRAIMKDPDDHTVCHLLFANQTEKDILLRPELEELRNEHSARFKLWYTVDRAPEAWDYSQGFVNEEMIRDHLPPPEEEPLVLMCGPPPMIQYACLPNLERVGHPKERCFAF val_MD_idx000885 val +nadh OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MDMEEWEQRHNEAFYDAKEALPYLDGMFVAYNSNIDAIRHLDEEALTKLIGFFDEAEIQERVAVYPREIADPLDFIARLLIAMREGKAAEVPTYTEEIHTWLKEHLGFDYARMGGQAGIISNLLARLDLKKVVAYIPWLSAEQAEYFEDNGNILHPKVENGEVVLKTPAEAFNPGMGSKVNWIFEFSKDLKVSCAGSTFKVPRDNRLIISSRPKWIRLDMDRAIYDQLETIFPVDGAMLSGYQMIKEEYEDGSTYKDYVEHSVEVINKLKSLNPDLRIHVELTSIQNRVIRKAILTEIVARHVHSLGLDTVEVANALNVLGYEELSYSVIRKGENGIMSLYQGAVQLMKDLKLERVHVHSLGFYICILAKGHPLTLKEHRDALLFSSVLAASRALHGKIEDLNEAETGLDVPVSAQGLEDLETFKLYCTGRKLCSPDEFEYGYIYGSDHDAILIPSKVVDRPKATVGIGDTISAGAFAAMLARMKQIKSGK val_WT_idx009551 val +cephalexin CCCN MLPHPLAILSEEETNIARNVILAQHPNTVIDFREIYLSEPPKAQLLEFLALEHSGRLSPTSPRPPRLALCQYDVIGNDRIPSFEESVVDVGTRQRVQHRVVGKEHHASLTLSEFDTLVERCFASPLFQKALADFDLPEGFEVVIEPWPYGGLDYVEEKRRYFQGLCFATDKRKNNPDANFYSYPLPLIPVMDALTQEIIRVDRPATGGKGEGLTEQTFKRDIIGHCKDSDYVPELNPGGTRKDLKPLNVVQPEGPSFRITEESLVEWQKWRFRVAFNPREGATIHDVWYDGRSVLYRLSVSEMTVPYADPRPPFHRKQAFDFGDGGGGNMANNLSIGCDCLGVIKYFDAVMTGADGSAKKMPNAICLHEQDNGIGWKHSNWRTGRAVVTRHRELVVQFIITLANYEYIFAYKFDQSGGITVESRATGILNVVNIDAGKVSEYGNVVSGGVLAQNHQHIFCVRIDPAIDGPNNSVQVEESHPVPMNAVTNPNGNFYKVNTETMERAGFFDAAPELNRTVKMVNPHKKNPISQKPVGYKFIPLATQRLLADPNSIQARRAQFAQHHVWVTKYRDGELYAGGRYTLQSQEEIEGVSDAVKRGDSVVDTDVVVWSTFGITHNPRVEDWPVMPVEIFQLMIRPADFFTANPSLDVPSDKNISSRVVGNDCCRNAHI val_WT_idx007635 val +syringaldazine CCCCCCCCCCCCC/C=C/[C@@H](O)[C@@H](N)CO MDPAGGPRGVLPRPCRVLVLLNPRGGKGKALQLFRSHVQPLLAEAEISFTLMLTERRNHARELVRSEELGRWDALVVMSGDGLMHEVVNGLMERPDWETAIQKPLCSLPAGSGNALAASLNHYAGYEQVTNEDLLTNCTLLLCRRLLSPMNLLSLHTASGLRLFSVLSLAWGFIADVDLESEKYRRLGEMRFTLGTFLRLAALRTYRGRLAYLPVGRVGSKTPASPVVVQQGPVDAHLVPLEEPVPSHWTVVPDEDFVLVLALLHSHLGSEMFAAPMGRCAAGVMHLFYVRAGVSRAMLLRLFLAMEKGRHMEYECPYLVYVPVVAFRLEPKDGKGVFAVDGELMVSEAVQGQVHPNYFWMVSGCVEPPPSWKPQQMPPPEEPL val_WT_idx002699 val +amp Cc1cccc(C(=O)O)c1[O-] MNNNSSKQSLRIGIVGGGISGVALALDLCRNSDVEVQLFEAAPAFGEVGAGVAFGANSVRALNGLGIGDAYRKVEDRTPAPWEDVWFEWRHGTGESKYLATTVMPGMGQSTVHRADFLDVLTTHLPAGIAQFNKRAVGVEQNGNEARVTFADGTDYRCDLLIAADGIKSALRAHVLEGINAEPAEPRFTGTCAYRGMIDSDTLRAAYRAKGINTHLVDVPQMYLVKDGHILTFPVKQGRIINVVAFLSDRSSATPQWPADAPWVRKTTQAQMLEDFAEWGEAARTLLECIPEPTYWALHDLAELPGYVHNRVVLIGDAAHAMLPHQGAGAGQGLEDAYFLARLLGDSRLTADNLPAVLTTYDELRRPRACKVQRTSWQAGELYEMRDPEIGADEQALAAKLESRFNWLWNHDPETDVVEARARLGWGNAVRRILIVCAQTGVRPGDTPAQITITRRAMPCELST val_WT_idx006701 val +20alpha-hydroxy-4-pregnen-3-one O=C(O)CC(C(=O)O)C(O)C(=O)O MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGRHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL val_WT_idx000802 val +3,4-hexanedione N[C@@H](Cc1ccccc1)C(=O)O MAAVVLENGVLSRKLSDFGQETSYIEDNSNQNGAISLIFSLKEEVGALAKVLRLFEENDINLTHIESRPSRLNKDEYEFFTYLDKRTKPVLGSIIKSLRNDIGATVHELSRDKEKNTVPWFPRTIQELDRFANQILSYGAELDADHPGFKDPVYRARRKQFADIAYNYRHGQPIPRVEYTEEEKQTWGTVFRTLKALYKTHACYEHNHIFPLLEKYCGFREDNIPQLEDVSQFLQTCTGFRLRPVAGLLSSRDFLGGLAFRVFQCTQYIRHGSKPMYTPEPDICHELLGHVPLFSDRSFAQFSQEIGLASLGAPDEYIEKLATIYWFTVEFGLCKEGDSIKAYGAGLLSSFGELQYCLSDKPKLLPLELEKTACQEYSDTEFQPLYYVAESFSDAKEKVRTFAATIPRPFSVRYDPYTQRVEVLDNTQQLKILADSINSEVGILCNALQKIKS val_MD_idx000592 val +pyruvate [Cl-] MAEEQQNSDQSNGGNVIPTPEEVATFLHKTVEEGGWEKCWEEEITPWDQGRATPLIVHLVDTSSLPLGRALVPGCGGGHDVVAMASPERFVVGLDISESALAKANETYGSSPKAEYFSFVKEDVFTWRPTELFDLIFDYVFFCAIEPEMRPAWAKSMYELLKPDGELITLMYPITDHVGGPPYKVDVSTFEEVLVPIGFKAVSVEENPHAIPTRKGKEKLGRWKKIN val_WT_idx002045 val +p-nitrophenyl palmitate Oc1ccccc1O MKKGVMRPGHIQLRVLNLESALAHYRDLLGLIEVDRDDFGRAYLKAWTEVDKFSLVLREADEPGMDFMGFKVVDEDALRQLERDLTAYGCAVEQLPAGELNSCGRRVRFQAPSGHHFELYADKEYTGKWGVNEVNPEAWPRDLKGMAAVRFDHALMYGDELPATYDLFTKVLGFYLAEQVLDENGTRVAQFLSLSTKAHDVAFIHHPEKGRLHHVSFHLETWEDLLRAADLISMTDTSIDIGPTRHGLTHGKTIYFFDPSGNRNEVFCGGDYNYPDHKPVTWTTDQLGKAIFYHDRILNERFMTVLT val_WT_idx006535 val +nadp+ Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O MSDKLPYKVADIGLAAWGRKALDIAENEMPGLMRMRERYSASKPLKGARIAGCLHMTVETAVLIETLVTLGAEVQWSSCNIFSTQDHAAAAIAKAGIPVYAWKGETDEEYLWCIEQTLYFKDGPLNMILDDGGDLTNLIHTKYPQLLPGIRGISEETTTGVHNLYKMMANGILKVPAINVNDSVTKSKFDNLYGDRESLIDGIKRATDVMIAGKVAVVAGYGDVGKGCAQALRGFGARVIITEIDPINALQAAMEGYEVTTMDEACQEGNIFVTTTGCIDIILGRHFEQMKDDAIVCNIGHFDVEIDVKWLNENAVEKVNIKPQVDRYRLKNGRRIILLAEGRLVNLGCAMGHPSFVMSNSFTNQVMAQIELWTHPDKYPVGVHFLPKKLDEAVAEAHLGKLNVKLTKLTEKQAQYLGMSCDGPFKPDHYRY val_MD_idx001858 val +h2o2 N=c1nc(O)c2ncn([C@@H]3O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]3O)c2[nH]1 MRKITQAISAVCLLFALNSSAVALASSPSPLNPGTNVARLAEQAPIHWVSVAQIENSLAGRPPMAVGFDIDDTVLFSSPGFWRGKKTFSPESEDYLKNPVFWEKMNNGWDEFSIPKEVARQLIDMHVRRGDAIFFVTGRSPTKTETVSKTLADNFHIPATNMNPVIFAGDKPGQNTKSQWLQDKNIRIFYGDSDNDITAARDVGARGIRILRASNSTYKPLPQAGAFGEEVIVNSEY val_WT_idx003063 val +d-lyxose CC(C)[C@@H]1CC[C@@H](C)CC1=O MSYATEKDVSTEKRVALVTGGNKGIGLEICRQLASNDIKVILTARNESRGIEAIEKLKVSGPLDVVFHQLDVKDPSSIARLAKYVELQFKKLDILVNNAGESGIIVREDEFRAFKDGAGYNEVYDENAHLLTEIIEQPPHLGEECIKTNYYGTKGVTEAFLPLLQLSKSLRIVNVSSNYGELKFLPNEKLTQELQDIEHLTNERIDEIIQWXLRDLKANKLLENGWPLTVGAYKISKIAVNAYTRLLARKYQNILVNCVHPGYVITDITSNTGELTSEEGAKAPVMVALLPDDGPSGVYFSRMQITSF val_WT_idx005153 val +d-aspartate O=C(O)C(=O)Cc1ccccc1 MDKLRVAVVGYGNVGRYALEAVQAAPDMELVGVVRRKVLAATPPELTGVRVVTDISQLEGVQGALLCVPTRSVPEYAEAMLRRGIHTVDSYDIHGDLADLRRRLDPVAREHGAAAVISAGWDPGTDSIIRALLEFMAPKGITYTNFGPGMSMGHSVAVKAIPGVRDALSMSIPAGMGVHKFAVYVELEPGADFAEVERAIKTDPYFVRDETRVTQVESVSALMDVGVGVVMERKGVSGATHNQLFRFEMRINNPALTAQVMVAALRAAARQKPGCYTMIEIPVIDYLPGDREAWIRKLV val_MD_idx004339 val +l-cysteine CSCC[C@H](N)C(=O)O MRNINVQLNPLSDIEKLQVELVERKGLGHPDYIADAVAEEASRKLSLYYLKKYGVILHHNLDKTLVVGGQATPRFKGGDIIQPIYIIVAGRATTEVKTESGIDQIPVGTIIIESVKEWIRNNFRYLDAERHVIVDYKIGKGSSDLVGIFEASKRVPLSNDTSFGVGFAPLTKLEKLVYETERHLNSKQFKAKLPEVGEDIKVMGLRRGNEVDLTIAMATISELIEDVNHYINVKEQVRNQILDLASKIAPGYNVRVYVNTGDKIDKNILYLTVTGTSAEHGDDGMTGRGNRGVGLITPMRPMSLEATAGKNPVNHVGKLYNVLANLIANKIAQEVKDVKFSQVQVLGQIGRPIDDPLIANVDVITYDGKLTDETKNEISGIVDEMLSSFNKLTELILEGKATLF val_WT_idx009242 val +riboflavin-5-phosphate OO MAPSQRPLSRRGLLAGGAIAAAAGALAACSEERAAGARPSATQTTGTATEPFHGPHQAGIATPPQAHAVFLGLDLRKGTGRKELGRLMRLLTDDARRLTQGRPALADPEPDLAPLPSRLTFTFGFGPGLFKAAGLEKQRPEGLRPLPPFKVDRLEDRWSGGDLLVQICCDDPITLAHALRMTVKDARAFTRVRWVQRGFRRSPGVQSSGATQRNLMGQLDGTVNPVPGTADFDQAVWVQDGPEWLRGGTTLVLRRIRMELEKWDEADPAGKEFAVGRRLTSGAPLTGRHEHDEPDFDAVDSAGFPVIAENACIRLAHVDSPRLRMLRRPYNYDEGLTADGRSDAGLLFAAYQADIDRQFIPVQRRLDEGGDLLNLWTTPIGSAVFAIPPGCDENGWIGQGLLG val_MD_idx003510 val +nadh N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MDWQKSLTLIVALTLSRGIGLKNDLPWKLKSDMMFFQRVTSGLLVTRSTGQMNVVLMGRKTWESLPAHSRPLKNRINVVISRQEVLDLGGGAYHARSLDDALALLSQIYDSTSKIQLNRVFVIGGGELYKAAMEHSRLNRIIATVIHNEVDCDVFFPIDFRSSQSCLPWRKQDHSVLEAWVGSKVPQGKINENGFIYEFEMWIRDI val_MD_idx004668 val +d-thr O=C=O MSPQTESKASVGFKAGVKDYKLTYYTPEYETKDTDILAAFRVTPQPGVPPEEAGAAVAAESSTGTWTTVWTDGLTSLDRYKGRCYGIEPVAGEENQYIAYVAYPLDLFEEGSVTNMFTSIVGNVFGFKALRALRLEDLRIPNAYIKTFQGPPHGIQVERDKLNKYGRPLLGCTIKPKLGLSAKNYGRAVYECLRGGLDFTKDDENVNSQPFMRWRDRFLFCAEALFKAQAETGEIKGHYLNATAGTCEEMIKRAVFARELGAPIVMHDYLTGGFTANTSLAHYCRDNGLLLHIHRAMHAVIDRQKNHGMHFRVLAKALRLSGGDHIHAGTVVGKLEGEREITLGFVDLLRDDFVEKDRSRGIYFTQDWVSLPGVLPVASGGIHVWHMPALTEIFGDDSVLQFGGGTLGHPWGNAPGAVANRVALEACVQARNEGRDLAREGNEIIREAAKWSPELAAACEVWK val_WT_idx012656 val +adp O=P(O)(O)O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](O)[C@@H](O)[C@@H]1OP(=O)(O)O MEMILEEKDASDWIYRGEGGANLVLAYAGSSPLFVGKVIRIQKARRNDKAIKNANGVVSVLTSDEQHLWRENNELISSPNKCVLEQRYVKNVIIPLLGPKHVDAGVRVSVSKEFLECVDKKVTKQRPLWRVNAANVDTSHDCALILNDHSLFSQGISSGGDCISVEIKPKCGFLPTSRFIGKENMLKTSVSRFKMHQLLKLEYNEISEESEYDPLDLFSGSKESVLEAIKALYSTPQNNFRVFLNGSLILGGSGESTGRTSPEIGYAFEDALKGFIQSEDGHRTECFLQLVSDAVYGSGVLDRLLEIQKLDKLDIEGAIHSYYDLINQPCPICKEGKPLEAELSLHALPLDESLKIVKEYLIAATAKDCSIMISFQSRNAWDSEPSGDYVSLKPTNQTFDYKVHFIDLSLKPLKRMESYYKLDKKIISFYNRKQKAENTAEQIGNSKPSHS val_MD_idx005990 val +nadp+ CC(C)[C@H](N)C(=O)O MAQHEVSMPPKYDHRAVEAGRYEWWLKGKFFEATGDPNKRPFTIVIPPPNVTGKLHLGHAWDTTLQDIITRMKRMQGYDVLWLPGMDHAGIATQAKVEEKLRQQGLSRYDLGREKFLEETWKWKEEYAGHIRSQWAKLGLGLDYTRERFTLDEGLSKAVREVFVSLYRKGLIYRGEYIINWDPVTKTALSDIEVVYKEVKGALYHMRYPLADGSGFIEVATTRPETMLGDTAVAVHPDDERYKHLIGKMVKLPIVGREIPIIADEYVDMEFGSGAVKITPAHDPNDFEIGNRHNLPRILVMNEDGTMNENAMQYQGLDRFECRKQIVRDLQEQGVLFKIEEHVHSVGHSERSGAVIEPYLSTQWFVKMKPLAEAAIKLQQTDGKVQFVPERFEKTYLHWLENIRHWCISRQLWWGHRIPAWYHKETGEIYVDHEPPKDIENWEQDPDVLDTWFSSALWPFSTMGWPDTDSPDYKRYYPTDVLVTGYDIIFFWVSRMIFQGLEFTGKRPFKDVLIHGLVRDAQGRKMSKSLGNGVDPMDVIDQYGADALRYFLATGSSPGQDLRFSTEKVEATWNFANKIWNASRFALMNMGGMTYEELDLSGEKTVADHWILTRLNETIETVTKLAEKYEFGERGRTLYNFIWDDLCDWYIEMAKLPLYGDDEAAKKTTRSVLAYVLDNTMRLLHPFMPFITEEIWQNLPHEGESITVAPWPQVRPELSNEEAAEEMRMLVDIIRAVRNVRAEVNTPPSKPIALYIKTKDEHVRAALLKNRAYLERFCNPSELLIDTNVPAPDKAMTAVVTGAELIMPLEGLINIEEEIKRLEKELDKWNKEVERVEKKLANEGFLAKAPAHVVEEERRKRQDYIEKREAVKARLAELKR val_WT_idx004559 val +pyruvate CC(=O)C(=O)[O-] MSERFPNDVDPIETRDWLQAIESVIREEGVERAQYLIDQLLAEARKGGVNVAAGTGISNYINTIPVEEQPEYPGNLELERRIRSAIRWNAIMTVLRASKKDLELGGHMASFQSSATIYDVCFNHFFRARNEQDGGDLVYFQGHISPGVYARAFLEGRLTQEQLDNFRQEVHGNGLSSYPHPKLMPEFWQFPTVSMGLGPIGAIYQAKFLKYLEHRGLKDTSKQTVYAFLGDGEMDEPESKGAITIATREKLDNLVFVINCNLQRLDGPVTGNGKIINELEGIFEGAGWNVIKVMWGSRWDELLRKDTSGKLIQLMNETVDGDYQTFKSKDGAYVREHFFGKYPETAALVADWTDEQIWALNRGGHDPKKIYAAFKKAQETKGKATVILAHTIKGYGMGDAAEGKNIAHQVKKMNMDGVRHIRDRFNVPVSDADIEKLPYITFPEGSEEHTYLHAQRQKLHGYLPSRQPNFTEKLELPSLQDFGALLEEQSKEISTTIAFVRALNVMLKNKSIKDRLVPIIADEARTFGMEGLFRQIGIYSPNGQQYTPQDREQVAYYKEDEKGQILQEGINELGAGCSWLAAATSYSTNNLPMIPFYIYYSMFGFQRIGDLCWAAGDQQARGFLIGGTSGRTTLNGEGLQHEDGHSHIQSLTIPNCISYDPAYAYEVAVIMHDGLERMYGEKQENVYYYITTLNENYHMPAMPEGAEEGIRKGIYKLETIEGSKGKVQLLGSGSILRHVREAAEILAKDYGVGSDVYSVTSFTELARDGQDCERWNMLHPLETPRVPYIAQVMNDAPAVASTDYMKLFAEQVRTYVPADDYRVLGTDGFGRSDSRENLRHHFEVDASYVVVAALGELAKRGEIDKKVVADAIAKFNIDADKVNPRLA val_WT_idx001597 val +3-mercaptopropionate C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MAVTVGVICAIPQELAYLRGVLVDAKRQQVAQILFDSGQLDAHRVVLAAAGMGKVNTGLTATLLADRFGCRTIVFTGVAGGLDPELCIGDIVIADRVVQHDFGLLTDERLRPYQPGHIPFIEPTERLGYPVDPAVIDRVKHRLDGFTLAPLSTAAGGGGRQPRIYYGTILTGDQYLHCERTRNRLHHELGGMAVEMEGGAVAQICASFDIPWLVIRALSDLAGADSGVDFNRFVGEVAASSARVLLRLLPVLTAC val_WT_idx011434 val +aztreonam N=C(N)NCCC[C@H](N)C(=O)O MSHPINVFSEIGKLKTVMLHRPGKELENLMPDYLERLLFDDIPFLEKAQAEHDAFAELLRSKDIEVVYLEDLAAEALINEEVRRQFIDQFLEEANIRSESAKEKVRELMLEIDDNEELIQKAIAGIQKQELPKYEQEFLTDMVEADYPFIIDPMPNLYFTRDNFATMGHGISLNHMYSVTRQRETIFGQYIFDYHPRFAGKEVPRVYDRSESTRIEGGDELILSKEVVAIGISQRTDAASIEKIARNIFEQKLGFKNILAFDIGEHRKYMHLDTVFTMIDYDKFTIHPEIEPGLVVYSITEKADGDIQITKEKDTLDNILCKYLHLDNVQLIRCGAGNLTAAAREQWNDGSNTLAIAPGEVVVYDRNTITNKALEEAGVKLNYIPGSELVRGRGGPRCMSMPLYREDL val_MD_idx007471 val +dihydrofolate O=C(O)CNCP(=O)(O)O MCKKYDVAIIGGGVIGSSVAHFLAERGHKVAIVEKQSIASEASKAAAGLLRVQAEWDAYGPLFELARESRAIFPQLAAVLREKTGVDIGYEEKGIYRIAQNEDEKERILHIMDWQQKTGEDSYFLTGDHVREKEPYLSESIIGAVYYPKDGHVIAPELTKAFAHSAAISGADIYEQTEVFDIRIENNKVTGVITSEGIVTCEKVVIAGGSWSTKLLSYFHRDWGTYPVKGEVVAVRSRKQLLKAPIFQERFYITPKRGGRYVIGATMKPHTFNKTVQPESITSILERAYTILPALKEAEWESTWAGLRPQSNHEAPYMGEHEEIKGLYTCTGHYRNGILLSPISGQYMADLIEGKQENHLLDSLLSRRV val_MD_idx004513 val +delta(l-2-aminoadipyl)-l-cysteinyl-d-valine N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MLPKLVITHRVHDEILQLLAPHCELMTNQTDSTLTREEILRRCRDAQAMMAFMPDRVDADFLQACPELRVVGCALKGFDNFDVDACTARGVWLTFVPDLLTVPTAELAIGLAVGLGRHLRAADAFVRSGEFQGWQPQFYGTGLDNATVGILGMGAIGLAMADRLQGWGATLQYHERKALDTQTEQRLGLRQVACSELFASSDFILLALPLNADTQHLVNAELLALVRPGALLVNPCRGSVVDEAAVLAALERGQLGGYAADVFEMEDWARADRPRLIDPALLAHPNTLFTPHIGSAVRAVRLEIERCAAQNIIQVLAGARPINAANRLPKAEPAAC val_MD_idx004118 val +l-proline O=C(O)C(=O)Cc1c[nH]c2ccccc12 MAPVTIEKFVNQEERHLVSNRSATIPFGEYIFKRLLSIDTKSVFGVPGDFNLSLLEYLYSPSVESAGLRWVGTCNELNAAYAADGYSRYSNKIGCLITTYGVGELSALNGIAGSFAENVKVLHIVGVAKSIDSRSSNFSDRNLHHLVPQLHDSNFKGPNHKVYHDMVKDRVACSVAYLEDIETACDQVDNVIRDIYKYSKPGYIFVPADFADMSVTCDNLVNVPRISQQDCIVYPSENQLSDIINKITSWIYSSKTPAILGDVLTDRYGVSNFLNKLICKTGIWNFSTVMGKSVIDESNPTYMGQYNGKEGLKQVYEHFELCDLVLHFGVDINEINNGHYTFTYKPNAKIIQFHPNYIRLVDTRQGNEQMFKGINFAPILKELYKRIDVSKLSLQYDSNVTQYTNETMRLEDPTNGQSSIITQVHLQKTMPKFLNPGDVVVCETGSFQFSVRDFAFPSQLKYISQGFFLSIGMALPAALGVGIAMQDHSNAHINGGNVKEDYKPRLILFEGDGAAQMTIQELSTILKCNIPLEVIIWNNNGYTIERAIMGPTRSYNDVMSWKWTKLFEAFGDFDGKYTNSTLIQCPSKLALKLEELKNSNKRSGIELLEVKLGELDFPEQLKCMVEAAALKRNKK val_WT_idx012717 val +nadph O=C([O-])[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)CO MRIREIEPIVLTSKEKGSATWASIMIVTRVITENGEVGYGEAVPTLRVISVYNAIKQVSKAYIGKEVEEVEKNYHEWYKQDFYLARSFESATAVSAIDIASWDIIGKELGAPIHKLLGGKTRDRVPVYANGWYQDCVTPEEFAEKAKDVVKMGYKALKFDPFGPYYDWIDERGLREAEERVKAVREAVGDNVDILIEHHGRFNANSAIMIAKRLEKYNPGFMEEPVHHEDVIGLRKYKASTHLRVALGERLISEKETAFYVEEGLVNILQPDLTNIGGVTVGRSVIKIAEANDVEVAFHNAFGSIQNAVEIQLSAVTQNLYLLENFYDWFPQWKRDLVYNETPVEGGHVKVPYKPGLGVSINEKIIEQLRAEPIPLDVIEEPVWVVKGTWKNYGV val_WT_idx012965 val +l-asparagine CC1(C)S[C@@H]2[C@H](N=C(O)COc3ccccc3)C(=O)N2[C@H]1C(=O)O MTDSSLLRGCVRLVKIISLVACASTIVEAQAGPPDITKHVEVRRTAYGVPHIRADNMEAAGYGLGYVQIEDYGARVAMGLLHARGEMGRWFGPDSIEGDFSARLNYETAVQGYPTLDSDTRAIYDGFAEGVNRYIELHPEEFPGGFTPRFTGYDVLAHEVSDASARQAARFLGRIDPAARRRRAADENVAIIAPIAGGQDPPDVGSNAWAFAPSRTKSGHSILLRNPHLNWNSGYYEAQLTVPGVMDFYGDFRVGSPFGVVGGFNRDLGWSTTNNAPLLSQIYSLDVDSTQTDHYLLDGASIPLQRQLTSVEFRNGNGLSSETRETWRTTLGPVIYRGNGKVYVLKAAGDGDVRGGEQFLRMMRSHSLAEWKDAMRMRARITSNFTYADRAGNILYVWNASIPKLPLPSGGDTAAVPITRTSEAWTSFVPFDSLPQLLNPKGGYVENSNDPPYFTNLQQPLDRSKYPAYFPELRLGLRQQLALDLINNERKLNLQDVLALKQSYRMLLADRVRDDLVKEVRASNPSPDVAKAIDMIARWDKTVAPASRGGVLFEMWWRKYIDHTRPDTMYAVQWTAKAPASTPTGIRFPDRSVDAFKWAVDETTRRFGAPDVAWGDVHRVRVGKVDVPVGGCNGDIGCFRVLWYKDDPDGKREATGGDGWILAVQFDNEPQAYSILAYGESSREDSPHHSDQAAMFARGEMKRVYWMDKDVDAQTVERYRPGEKR val_WT_idx011581 val +nadp+ CC(C)=CCNc1nc[nH]c2ncnc1-2 MAVVYYLLLAGLIACSHALAAGTPALGDDRGRPWPASLAALALDGKLRTDSNATAAASTDFGNITSALPAAVLYPSSTGDLVALLSAANSTPGWPYTIAFRGRGHSLMGQAFAPGGVVVNMASLGDAAAPPRINVSADGRYVDAGGEQVWIDVLRASLARGVAPRSWNDYLYLTVGGTLSNAGISGQAFRHGPQISNVLEMDVITGHGEMVTCSKQLNADLFDAVLGGLGQFGVITRARIAVEPAPARARWVRFVYTDFAAFSADQERLTAPRPGGGGASFGPMSYVEGSVFVNQSLATDLANTGFFTDADVARIVALAGERNATTVYSIEATLNYDNATAAAAAVDQELASVLGTLSYVEGFAFQRDVAYAAFLDRVHGEEVALNKLGLWRVPHPWLNMFVPRSRIADFDRGVFKGILQGTDIVGPLIVYPLNKSMWDDGMSAATPSEDVFYAVSLLFSSVAPNDLARLQEQNRRILRFCDLAGIQYKTYLARHTDRSDWVRHFGAAKWNRFVEMKNKYDPKRLLSPGQDIFN val_WT_idx001935 val +alpha-d-mannose 1,6-bisphosphate CC(=O)[O-] MQFEPLFNPKSVAVIGASDRKESVGYAVMNNMIKGGYKGNLYPVGRKPELFGKKCYAKIGQIEEKVDLAVIAIPAKFVPGVCIECGEAGVKGLIIITAGFAEAGEEGKKMCIEIQATCQKYNMRMIGPNCLGIINPRDGVNASFASVMPEAGGVAFISQSGALCTAILDWAANQHVGFSYFVSIGSSIDTDYADLFEFFAKDPKVTSILMYIESIKDAKKFVLRAREFAADKPIILLKAGKSSEGAAAAMSHTGSLAGNDAVYDAVFDRCGCIRVDSICDLWDCAHVLATQNIPQNNRLCIITNAGGPGVISTDRLVSVHGHLAKLSESTMNELNAFLSPFWSHSNPVDVLGDATAGVYQKTLDIVIKDPQIDGVVVVLTPQAMTDPVAVAKSLVEHGPYQKPVLASWMGQSEVEAGVKILEEGKIPNFETPERAVTAFGYIMRHPDIAAKLKEIPKYLDVQVDYEGAKKLIADVVADGRTTFTEYEGKMMFSKYGIPIKGMAKASTEDEAVAEAMKIGTPVVMKILSPDIMRKTDVGGVKVKLTTEEEIRKAYRDIMTSVKEKKPEARIHGVLLEKMVGFKYECIIGCKKDPLFGPVIVFGMGGVTVELYKDTNIALPPIGLQEADRLIDGTKISKLLRGYRGMPACDVEGLKKILVQFSKMIMDFPEISEVDINPLAVSYEEFLVLDAKIVLDKNMIGKEVPKYSHLVIQP val_MD_idx009156 val +aminoethoxyvinylglycine N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O)c2[nH]1 MASVLVASNRGPVSYVRGEDGELDARRGGGGLVSGLSAVSSQDSLWVCAALGEGDREAVRRGIGEPGVRMLDIAPDVYADAYNGIANSVLWFLHHHLYDIPREPVFDAAFRHRWEAYRAYNRAFAEALAAAADEGAAVLVQDYHLALVPGQLRELRPDLRIGHFTHTPWASPEYFRMLPADIGDELLRGMLGADELGFHTSAWASAFLSCAGGEQPRTRVRVHPLGVDAEELRALAHRPQVDERLARLREEVGDRKTIVRVDRTELSKNILRGLLAYRELLTVHPEWRDRVVHLASAYPSRQDLAAYRAYTASVTELAAEINAEFGTADWQPVLVSVEDDFTRSLAAYRLADVALVNPVRDGMNLVAKEIPVVSDAGCALVLSTGAGAYEELKEDALTVHPYDVSETAEALHTALTMPPPERADRTKRLASAATALPPQRWFLNQLEGLSDA val_WT_idx008834 val +udp-d-galactose CCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MVTFLEKISERAKKLNKTIALPETEDIRTLQAAAKILERGIADIVLVGNEADIKALAGDLDLSKAKIVDPKTYEKKDEYINAFYELKKHKGITLENAAEIMSDYVYFAVMMAKLGEVDGVVSGAAHSSSDTLRPAVQIVKTAKGAALASAFFIISVPDCEYGSDGTFLFADSGMVEMPSVEDVANIAVISAKTFELLVQDVPKVAMLSYSTKGSAKSKLTEATIASTKLAQELAPDIAIDGELQVDAAIVPKVAASKAPGSPVAGKANVFIFPDLNCGNIAYKIAQRLAKAEAYGPITQGLAKPINDLSRGCSDEDIVGAVAITCVQAAAQDK val_MD_idx005147 val +d-valine CC(C)C(=O)C(=O)O MAPVTIEKFVNQEERHLVSNRSATIPFGEYIFKRLLSIDTKSVFGVPGDFNLSLLEYLYSPSVESAGLRWVGTCNELNAAYAADGYSRYSNKIGCLITTYGVGELSALNGIAGSFAENVKVLHIVGVAKSIDSRSSNFSDRNLHHLVPQLHDSNFKGPNHKVYHDMVKDRVACSVAYLEDIETACDQVDNVIRDIYKYSKPGYIFVPADFADMSVTCDNLVNVPRISQQDCIVYPSENQLSDIINKITSWIYSSKTPAILGDVLTDRYGVSNFLNKLICKTGIWNFSTVMGKSVIDESNPTYMGQYNGKEGLKQVYEHFELCDLVLHFGVDINEINNGHYTFTYKPNAKIIQFHPNYIRLVDTRQGNEQMFKGINFAPILKELYKRIDVSKLSLQYDSNVTQYTNETMRLEDPTNGQSSIITQVHLQKTMPKFLNPGDVVVCETGSFQFSVRDFAFPSQLKYISQGFFLSIGMALPAALGVGIAMQDHSNAHINGGNVKEDYKPRLILFEGDGAAQMTIQELSTILKCNIPLEVIIWNNNGYTIERAIMGPTRSYNDVMSWKWTKLFEAFGDFDGKYTNSTLIQCPSKLALKLEELKNSNKRSGIELLEVKLGELDFPEQLKCMVEAAALKRNKK val_WT_idx012712 val +4-nitrophenyl phosphate Cn1cnc2c(O)nc(O)nc21 MPAITVKPLTPPAGSAIDFGAVITDVDLEHLTDGDFSTIRSALYTHLVVVLKNQHQLTPKAQYELTRRFDPSATQYGHGKTLDAKRSILHPDLKTIPHQPQVQVIGHGFIDSYEGLENITLKHPHHRTFHRDPIPQEDDYDSTRFYRWHIDAALYGLNPPIVTTLLAVKVPGGRRQTVRYDDGSGETMDVPLGTTAFASGERMFELLSEEDKEFALSSRVEYAPHPYIWMSPARSLPTGLGLHSDDLELPLSELPPIDESAIQILPMVWKNPATGKPALQIHPSAVRKIHCGDGTVIDDLKKVREIAYKLQRPAISPQYVYAHDWEEGDLVLFHNRGVLHSVVGAFGEGEVRLFRQCNLAAGEGVVPYRE val_WT_idx006679 val +leukotriene a4 O=C[C@H](O)COP(=O)(O)O MSKPKVGINGFGRIGRLVLRAAVERGTVEVVAVNDPFIDLNYMVYMFKYDSTHGTFKGDVSVHDKKLCINGMRISVYNERSPETIPWDKDSAEYVVESTGVFTTMEKAQAHLKNNRAKKVIISAPSPDAPMFVVGVNHDKYDKCMNVVSNASCTTNCLSPLAKVLHENFGIEEGLMTTIHSYTATQRVVDGPSVKLWRDGRGAAQNIIPASTGAAKAVGKVIPDLNGKLTGMAFRVPTPDVSVVDLTCKLSRPTTYDQIKAALKAAAEGPMKGILEYTEDQVVSMDFRGCSASSIFDAGAGLALNDTFVKIVAWYDNEYGYSCRVIDLINHMHTIDHL val_WT_idx007082 val +hydroxyacetone CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O MQRRHFLQKTLLALPIIFSGNLLTGCKTNLSDDYLPDDKITNNPNLLQNKLKEILPIWENKFNAKIGMTIIADNGELSSHRGNEYFPVNSTIKAFIASHILLLVDKEKLDLNEKIIIKESDLIEYSPVCKKYFDENKPISISELCEATITLSDNGSANILLDKIGGLTAFNQFLKEIGADMVLANNEPLLNRSHYGETSDTAKPIPYTKSLKALIVGNILSNQSKEQLITWLINDKVADNLLRKYLPKNWRIGDKTGTGSESKNIIAVIWNENNKPYFISLFITQPHDGKSLDFKNQKDEIMAQIGKEIYPFL val_WT_idx003546 val +zymosterol O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1 MEDRVTLLDFWPSPWATRVKVALAEKGIEYESREQNLIDKSPLLLEMNPVHKTIPVLIHNGKPICESHNIVQYIDEVWKDKSPLLPSDPYQRSQARFWADYIDKKIYNNAKKLWKEKGEEQEEVKREFIEGLKTLEGELGDKLYFGGESFGFVDVVLVPVTSWFYSLEICGKFSIEAECPRFTAWIKRCMEKESVSSSLPDPHKVYDYVLLLKKKMGIE val_WT_idx009108 val +acetoin O=C(O)C1=NCCCC1 MKIISAEQVHQNLNFEELIPLLKQSFSRPFSMPQRQVYSLAPEQSENHDAFALLPSWNEEVIGNKAFTYFPDNAKKHDLPGLFSKIMLFKRQTGEPLALVDGTSVTYWRTAAISALASQLLSRKNSQHLMLFGTGNLASYLVKAHLTVRDIKQVTLWGRNAKKVSKLIADFSILYPAVTFKTSVDVNAEVASADIICCATGAKTPLFDGNSVSAGCHIDCLGNHMTDARECDTTTILRARVFVDSLTNTLNEAGELLIPMAEDAFNKDEIVGELADMCKTPSMLRQSSDEITLFKSVGTAISDLVAAHSVVEKLAD val_WT_idx001915 val +fumarate N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2 MVGSLNCIVAVSQNMGIGKNGDLPWPPLRNEFRYFQRMTTTSSVEGKQNLVIMGKKTWFSIPEKNRPLKGRINLVLSRELKEPPQGAHFLSRSLDDALKLTEQPELANKVDMVWIVGGSSVYKEAMNHPGHLKLFVTRIMQDFESDTFFPEIDLEKYKLLPEYPGVLSDVQEEKGIKYKFEVYEKND val_WT_idx001877 val +nad+ CC(=O)C(C)=O MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVALLQPFLEVTKEACDTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT val_WT_idx000166 val +phenazine ethosulfate CCCCCO MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPLQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNNSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP val_MD_idx002480 val +kaempferol 3-o-beta-d-galactoside O=C(/C=C/c1ccc(O)c(O)c1)c1ccc(O)cc1O MADFKFEPMRSLIYVDCVSEDYRPKLQRWIYKVHIPDSISQFEPYVTKYAFYPSFPIPPQGDRFGYARMQLTEHHWLVSDLDPRLEIKAIAETFPMDVLVWQGQIPAAAHTDAQIDSDGDAGNAARKSNNAEGNPFIFAFLPMWWEKDLKGKGRTIEDGANYRFNMTIGFPEGVDKAEGEKWLFEKVVPILQAAPECTRVLASAVKKDINGCVMDWVLEIWFENQSGWYKVMVDDMKALEKPSWAQQDAFPFLKPYHNVCSAAVADYTPSNNLANYRGYITMR val_WT_idx013761 val +atp CCC(=O)C(=O)O MALLHSSRILSGMAAAFHPGLAAAASARASSWWTHVEMGPPDPILGVTEAFKRDTNSKKMNLGVGAYRDDNGKPYVLPSVRKAEAQIAAKNLDKEYLPIGGLAEFCKASAELALGENNEVLKSGRFVTVQTISGTGALRVGASFLQRFFKFSRDVFLPKPSWGNHTPIFRDAGMQLQGYRYYDPKTCGFDFSGALEDISKIPEQSVLLLHACAHNPTGVDPRPEQWKEIASVVKKKNLFAFFDMAYQGFASGDGDKDAWAVRHFIEQGINVCLCQSYAKNMGLYGERVGAFTVVCKDAEEAKRVESQLKILIRPLYSNPPLNGARIAATILTSPDLRKQWLQEVKGMADRIISMRTQLVSNLKKEGSSHNWQHITDQIGMFCFTGLKPEQVERLTKEFSVYMTKDGRISVAGVTSGNVGYLAHAIHQVTK val_WT_idx009434 val +nadp+ CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O MWEAIISFFLTSVLSVFAKKTEFLDRPDSRKSHGRAVPPVGGVSIFLTLLIFERDNPFFLFSIPLFLLGLLDDLFDLSYRIKLAVTALVAVWFSTAVTIEVSIFGARIHPVFFVIWFVGMVNAFNVVDGLDGLLSGISLFSSLMIGERSLAFSIIGFLPWNLPDAKVFLGNSGSFLLGAYLSTASVVFFEGDLGYATLFLGFPFYEIVFSFVRRLVVKKNPFSPDEKHTHHVFSRKIGKWKTLLILVSFSLMFNLLGLSQKFYFIFLYVVLCCVLLFTYCVLQRGNGNLKL val_WT_idx010209 val +nadph NCC(=O)O MCKKYDVAIIGGGVIGSSVAHFLAERGHKVAIVEKQSIASEASKAAAGLLGVQAEWDAYDPLFELARESRAIFPQLAAVLREKTGVDIGYEEKGIYRIAQNEDEKERILHIMDWQQKTGEDSYFLTGDHVREKEPYLSESIIGAVYYPKDGHVIAPELTKAFAHSAAISGADIYEQTEVFDIRIENNKVTGVITSEGIVTCEKVVIAGGSWSTKLLSYFHRDWGTYPVKGEVVAVRSRKQLLKAPIFQERFYITPKRGGRYVIGATMKPHTFNKTVQPESITSILERAYTILPALKEAEWESTWAGLRPQSNHEAPYMGEHEEIKGLYTCTGHYRRGILLSPISGQYMADLIEGKQENHLLDSLLSRRV val_MD_idx004501 val +nadp+ Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)C=O)[C@@H](O)[C@H]1O MGRVYYGGVERTYLYRGRILNLALEGRQEIVEHKPAVAVIALREGRMLFVRQMRPAVGLAPLEIPAGLIEPGEDPLEAARRELAEETGLSGDLTYLFSYFVSPGFTDEKTHVFLAENLKEVEAHPDEDEAIEVVWMRPEEALERHQRGEVEFSATGLVGVLYYHAFLRGR val_MD_idx001968 val +dutp O=C(O)C(C(=O)O)c1ccccc1 MQQASTPTIGMIVVGAAGLVPADGARLYPDLPFIASGLGLGSVTPEGYDAVIESVVDHARRLQKQGAAVVSLMGTSLSFYRGAAFNAALTVAMREATGLPCTTMSTAVLNGLRALGVRRVALATAYIDDVNERLAAFLAEESLVPTGCRSLGITGVEAMARVDTATLVDLCVRAFEAAPDSDGILLSCGGLLTLDAIPEVERRLGVPVVSSSPAGFWDAVRLAGGGAKARPGYGRLFDES val_MD_idx007998 val +2-oxobutyrate CCCCCCC#N MSGSEEMSKALNATTPGFPDIPSTIVRATIVQASTVYNDTPKTIEKAEKFIAEAASDGAQLVVFPEAFIAGYPRGYRFGIGVGVHNEAGRDCFRRYHASAIVVPGPEVDKLAEIARKYKVYLVMGAMEKDGYTLYCTALFFSSEGRFLGKHRKVMPTSLERCIWGFGDGSTIPVYDTPLGKLGAAICWENRMPLYRTSLYGKGIELYCAPTADGSKEWQSSMMHIAIEGGCFVLSACQFCLRKDFPDHADYLFTDWYPDQHQEAIVSQGGSVIISPLGKILAGPNFESEGLITADLDLGDVARAKLYFDVVGHYSRPEIFNLTVNETPKKPVTFVSKSVKAEDDSEPQDK val_WT_idx012256 val +pyruvate O=C[C@H](O)CO MSVPVQHPMYIDGQFVTWRGDAWIDVVNPATEAVISRIPDGQAEDARKAIDAAERAQPEWEALPAIERASWLRKISAGIRERASEISALIVEEGGKIQQLAEVEVAFTADYIDYMAEWARRYEGEIIQSDRPGENILLFKRALGVTTGILPWNFPFFLIARKMAPALLTGNTIVIKPSEFTPNNAIAFAKIVDEIGLPRGVFNLVLGRGETVGQELAGNPKVAMVSMTGSVSAGEKIMATAAKNITKVCLELGGKAPAIVMDDADLELAVKAIVDSRVINSGQVCHCAERVYVQKGIYDQFVNRLGEAMQAVQFGNPAERNDIAMGPLINAAALERVEQKVARAVEEGARVAFGGKAVEGKGYYYPPTLLLDVRQEMSIMHEETFGPVLPVVAFDTLEDAISMANDSDYGLTSSIYTQNLNVAMKAIKGLKFGETYINRENFEAMQGFHAGWRKSGIGGADGKHGLHEYLQTQVVYLQS val_MD_idx004092 val +beta-d-glucose CCC(=O)C(=O)O MNYARFITAASAARNPSPIRTMTDILSRGPKSMISLAGGLPNPNMFPFKTAVITVENGKTIQFGEEMMKRALQYSPSAGIPELLSWLKQLQIKLHNPPTIHYPPSQGQMDLCVTSGSQQGLCKVFEMIINPGDNVLLDEPAYSGTLQSLHPLGCNIINVASDESGIVPDSLRDILSRWKPEDAKNPQKNTPKFLYTVPNGNNPTGNSLTSERKKEIYELARKYDFLIIEDDPYYFLQFNKFRVPTFLSMDVDGRVIRADSFSKIISSGLRIGFLTGPKPLIERVILHIQVSTLHPSTFNQLMISQLLHEWGEEGFMAHVDRVIDFYSNQKDAILAAADKWLTGLAEWHVPAAGMFLWIKVKGINDVKELIEEKAVKMGVLMLPGNAFYVDSSAPSPYLRASFSSASPEQMDVAFQVLAQLIKESL val_WT_idx002535 val +mogrol COc1cc(/C=C/C(=O)O)ccc1O MEANKDQVKEFIFRSKLPDIYIANHLPLHTYCFEKLSQFKDNPCLINGPTGDIYTYADVELTSRKVASGLYKFGLQQGDVILLLLQNSPEFVFAFLGASFIGAISSTANPFYTSAEIAKQATASKAKLIITQAAFAEKVQQFAQENDHVKIMTIDSLTDNCLHFSELTSSDENEIPAVKIKPDDVVALPYSSGTTGLPKGVMLTHKGLVTSVAQQVDGENPNLYFHERDVILCVLPLFHIYSLNSVFLCGLRAGSAILLMQKFETVALMDLVQKYKVTIAPLVPPIFLAIAKSPVVDQYDLSSIRTVLSGAAPMGKELEDTVRAKLPNAKLGQGYGMTEAGPVIAMCLAFAKEPFEIKSGACGTVVRNAEMKIVDPETGDSQPRNKAGEICIRGSQIMKGYLNDPEATERTIDKDGWLHTGDIGYIDEDELFIVDRLKELIKYKGFQVAPAELESMLIAHPSISDAAVVPMKDEAAGEVPVAFVVRSNGSKITEDEIKQYISKQVIFYKRIGRVFFTEAIPKAPSGKILRKDLRAMVSAGDIPHQIPNMTYMQNQH val_WT_idx013885 val +malonyl-coa COc1cc(/C=C/C=O)ccc1O MGSLETERKIVGWAATDSTGHLAPYTYSLRDTGPEDVFIKVISCGICHTDIHQIKNDLGMSHYPMVPGHEVVGEVVEVGSDVTKFKAGDVVGVGVIVGSCKNCHPCKSELEQYCNKKIWSYNDVYTDGKPTQGGFAESMVVDQKFVVRIPDGMSPEQAAPLLCAGLTVYSPLKHFGLKQSGLRGGILGLGGVGHMGVKVAKAMGHHVTVISSSDKKREEAMEHLGADEYLVSSDVESMQKAADQLDYIIDTVPVVHPLEPYLSLLKLDGKLILMGVINTPLQFVSPMVMLGRKSITGSFIGSMKETEEMLEFCKEKGLASMIEVIKMDYINTAFERLEKNDVRYRFVVDVAGSKLIP val_WT_idx005031 val +nitrite O=C(O)[C@@H]1CCC=N1 MSVGFIGAGQLAYALARGFTAAGILSAHKIIASSPEMNLPTVSALRKMGVNLTRSNKETVKHSDVLFLAVKPHIIPFILDEIGADVQARHIVVSCAAGVTISSVEKKLMAFQPAPKVICCMTNTPVVVQEGATVYATGTHALVEDGQLLEQLMSSVGFCTEVEEDLIDAVTGLSGSGPAYAFMALDALADGGVKMGLPRRLAIQLGAQALLGAAKMLLDSEQHPCQLKDNVCSPGGATIHALHFLESGGFRSLLINAVEASCIRTRELQSMADQEKISPAALKKTLLDRVKLESPTVSTLTPSSPGKLLTRSLALGGKKD val_MD_idx004646 val +2-methylpropanal [Mg+2] MRIDAIDXA val_WT_idx003852 val +penicillin g O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1 MDSSASVVFMRFAPPGEETALPPRRATPGSVAYDLFPSEEMDIEPMGLAKISTGYGIDKFPDGCYGQIVSRSGMTWKNNTSVPTGTIDVDYRGELKVILRNHSAEKSVPIRKGTSIAQLIFLRYCDVEEEQIVYINETTGERTIIDSSSKKDNKNQARSVRGTGGFGSTGNPNFTETTVSRNQQEENKKEELEEGEIVEMEGFIDIPFLEGFENILAEQSNETGVTYPNTNQDVEEKDTKNIDVVRELEAEFSSGIGSGSMDSSDSSDSSSSSSDSSDSSDSSDSESSDDSEGGDNKVRRIRRHQYHRRQLSYSDDVNGGGRNSEKMEMDRVTHIKTEHIKREDEPRYEERERYIHPRRMQVPKDYYCEQYEHYDAPAAAHHHRHHQHRHQHQRHFNQPRSNNSSDVTAYVNENSPTRPCRDRNSRFSERPNNGGYNRINSRYTTFDPYRYGARRGRGGVY val_MD_idx007691 val +sepiapterin CN[C@H](CC(=O)O)C(=O)O MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTRDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL val_MD_idx000820 val +d-glyceraldehyde 3-phosphate CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)Cc3cccs3)[C@H]2SC1 MKFKMKGLFCVILSSLAFSGCVYDSKLQRPVISERETEIPLLFDQAQTQAVFVTYDGIHLKSYGNDLSRAKTEYIPASTFKMLNALIGLQNAKATNTEVFHWNGEKRAFSAWEKDMTLAEAMQASAVPVYQELARRIGLELMREEVKRVGFGNAEIGQQVDNFWLVGPLKISPEQEVQFAYQLAMKQLPFDSNVQQQVKDMLYIERRGDSKLYAKSGWGMDVEPQVGWYTGWVEQPNGKVTAFALNMNMQAGDDPTERKQLTLSILDKLGLFFYLR val_WT_idx012034 val +nadp+ CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MNCKNMDTSYEIINYLTKDELDIDLSCMDKKERYKIWKRLPKCELHCHLDVCFSVDFFLNVIRKYNIQPNMSDEEIIDYYLFSKPGKSLDEFVEKALRLTDIYIDYTVVEDLAKHAVFNKYKEGVVLMEFRYSPSFMSFKHNLDKDLIHEAIVKGLNEAVALLEYKIQVGLLCTGMGGLSHERMKEAAEFCIKHKKDFVGYDHAGHEVDLKPFKDIFDNIREEGISLSVHAGEDVSIPNLNSLYTAINLLHVKRIGHGIRVSESQELIDLVKEKDILLEVCPISNVLLNNVKSMDTHPIRMLYDAGVKVSVNSDDPGMFLTNITDNYEELYTHLNFTLADFMKMNLWAVQKSFVDPDIKNKIISKYF val_MD_idx001950 val +alpha-d-galactose 1-phosphate O=C1C=CC(=Nc2cc(Cl)c(O)c(Cl)c2)C=C1 MARFNARLFSIAILGFQVARSAITYQHPDDLPGDVDYDFIVAGGGTAGLVVASRLGENSKWNVLVIEAGPSNKDVFATRVPGLAETLPTSHIDWNYTTVPQQALGGRSLNYSRAMILGGCSTHNGMVYTRGSKDDWNKWADVTGNRDLSWDSILPIMKKVEKFSEDFSDQSVEGHIDPSVHGNDGKLSVVASYTNVSFNDLLLETTKELVDEFPFKLDMNDGNPVGLTWNQYTIDHNAERSSSATAYLESTGDNVHVLLNTRVTRIVPTGKTNFRTVEFAVDAGGPRKQLTAKKEVILSGGFIASPQILMNSGIGDQEALKAVGVDTLVNNPSVGKNVSDQAATLVLFDTTLPNTDFDVDAAIVEWNNSHAGPLATGAPLNHLIWVRLSDDKLSGSDPSSGKDSPHIEFQFSKISHRIPPANVPNQVALPSQDSIGVVIQFSVVNLNSISRGSVSLNDNNPFSHPLIDLNMLGEEQDIAILREGVHSARRMLSSEAFKPFVNGSVHPPANITSDEDLDAFLHTTTKSYLHGVGTLSMSPQNASWGVVDPDFRVKGTTGLRVVDASVIPSVPAGHTQTPVYAFAEYASIVIAKSYN val_WT_idx006276 val +2-mercaptoethanol Oc1nc(O)c2nc(O)[nH]c2n1 MAHYHNDYKKNDEVEFVRTGYGKDMVKVLHIQRDGKYHSIKEVATSVQLTLSSKKDYVYGDNSDIIPTDTIKNTVHVLAKFKGIKSIETFAMNICEHFLSSFNHVIRAQVYVEEVPWKRFEKNGVKHVHAFIHNPTGTHFCEVEQMRSGPPVIHSGIKDLKVLKTTQSGFEGFIKDQFTTLPEVKDRCFATKVYCKWRYHQGRDVDFEATWDTVRDIVLEKFAGPYDKGEYSPSVQKTLYDIQVHSLSRVPEMEDMEISLPNIHYFNIDMSKMGLINKEEVLLPLDNPYGRITGTVKRKLASKL val_MD_idx004810 val +l-tyrosine CCSCC[C@H](N)C(=O)O MRDVFEMMDRYGHEQVIFCRHPQTGLKAIIALHNTTAGPALGGCRMIPYASTDEALEDVLRLSKGMTYKCSLADVDFGGGKMVIIGDPKKDKSPELFRVIGRFVGGLNGRFYTGTDMGTNPEDMSIIYQESKSFAGLPKSYGGKGDTSIPTALGVFHGMRATARFLWGTDQLKGRVVAIQGVGKVGERLLQLLVEVGAYCKIADIDSVRCEQLKEKYGDKVQLVDVNRIHKESCDIFSPCAKGGVVNDDTIDEFRCLAIVGSANNQLVEDRHGALLQKRSICYAPDYLVNAGGLIQVADELEGFHEERVLAKTEAIYDMVLDIFHRAKNENITTCEAADRIVMERLKKLTDIRRILLEDPRNSARR val_MD_idx004383 val +malonyl-coa N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1O MDKRFAVVLAAGQGTRMKSKLYKVLHPVCGKPMVEHVVDEALKLSLSKLVTIVGHGAEEVKKQLGDKSEYRVQAKQLGTAHAVKQAQPFLADEKGVTIVICGDTPLLTAETMEQMLKEHTQREAKRTILTAVAEDPTGYGRIIRSENGAVQKIVEHKDASEEERLVTEINTGTYCFDNEALFRAIDQVSNDNAQGEYYLPDVIEILKNEGETVAAYQTGNFQETLGVNDRVALSQAEQFMKERINKRHMQNGVTLIDPMNTYISPDAVIGSDTVIYPGTVIKGEVQIGEDTIIGPHTEIMNSAIGSRTVIKQSVVNHSKVGNDVNIGPFAHIRPDSVIGNEVKIGNFVEIKKTQFGDRSKASHLSYVGDAEVGTDVNLGAGSITVNYDGKNKYLTKIEDGAFIGSNSNLVAPVTVGEGAYVAAGSTVTEDVPGKALAIARARQVNKDDYVKNIHKK val_MD_idx004999 val +atp O=C(CO)CO MTSKKLVNSVAGCADDALAGLVACNPNLQLLQGHRVALRSDLDSLKGRVALLSGGGSGHEPAHAGFIGKGMLTGVIAGAVFTSPAVGSILAAIRAVAQAGTVGTLLIVKNYTGDRLNFGLAREQARAEGIPVEMVVIGDDSAFTVLKKAGRRGLCGTVLIHKVAGALAEAGVGLEEIAKQVNVVAKAMGTLGVSLSSCSVPGSKPTFELSADEVELGLGIHGEAGVRRIKMATADEIVKLMLDHMTNTTNASHVPVQPGSSVVMMVNNLGGLSFLELGIIADATVRSLEGRGVKIARALVGTFMSALEMPGISLTLLLVDEPLLKLIDAETTAAAWPNVAAVSITGRKRSRVAPAEPQEAPDSTAAGGSASKRMALVLERVCSTLLGLEEHLNALDRAAGDGDAGTTHSRAARAIQEWLKEGPPPASPAQLLSKLSVLLLEKMGGSSGALYGLFLTAAAQPLKAKTSLPAWSAAMDAGLEAMQKYGKAAPGDRTMLDSLWAAGQELQAWKSPGADLLQVLTKAVKSAEAAAEATKNMEAGAGRASYISSARLEQPDPGAVAAAAILRAILEVLQS val_MD_idx006077 val +nadh N=C(O)[C@@H]1CCCN1 MGIKLPTLEDLREISKQFNLDLEDEELKSFLQLLKLQLESYERLDSLPDYTPRVKYQRTLGRPPMKEENPYGALVWITSIKGKEEGKLKGKRICIKDNVMIAGIPMLNGSKMLEGFVPHMDATVVSRILDEAGEIVAKTTCEDLCFSGGSHTSYPWPVLNPRNPEYMAGGSSSGSAVAVASGYCDMAVGGDQGGSIRIPSSWVGIYGLKPTHGLVPYTGAFSIEPTLDHLGPMANTVKDVALLLEVIAGRDELDSRQPDSLPPPPVKPYSKLIDGDVKDMKVGIVKEGFNWSNSEKDVDELVLDSAKKLEDYGIKVEDTSIPLHRMGLDIWTPIAIEGATATMILGSGVGWGRKGLFETQIADFFGNSLKSRARDLPNTVKGVLMLGYLMIKMYNNRYYAKARNLSIVLKEAYDSALRKYDALIMPTTPMKAMRYKSEPGFDEYFIMALGMINNTAPFDVTGHPAMNIPVGYSNGLPVGLMIIGRHFEEDKVLKLANVFERIKK val_WT_idx011709 val +salicylate CC(C)=CCC/C(C)=C/COP(=O)(O)OP(=O)(O)O MSIISMHVGILNRPAAYNHLRNLDRRASKPRHVSSTAAATRLRVSCATQLEIKSVDETRRSGNYNPTAWDFNYIQSLDNQYKKERYSTRHAELTVQVKKLLEEEMEAVQKLELIEDLKNLGISYPFKDNIQQILNQIYNEHKCCHNSEVEEKDLYFTALRFRLLRQQGFEVSQEVFDHFKNEKGTDFKPNLADDTKGLLQLYEASFLLREAEDTLELARQFSTKLLQKKVDENGDDKIEDNLLLWIRRSLELPLHWRVQRLEARGFLDAYVRRPDMNPIVFELAKLDFNITQATQQEELKDLSRWWNSTGLAEKLPFARDRVVESYFWAMGTFEPHQYGYQRELVAKIIALATVVDDVYDVYGTLEELELFTDAIRRWDRESIDQLPYYMQLCFLTVNNFVFELAHDVLKDKSFNCLPHLQRSWLDLAEAYLVEAKWYHSRYTPSLEEYLNIARVSVTCPTIVSQMYFALPIPIEKPVIEIMYKYHDILYLSGMLLRLPDDLGTASFELKRGDVQKAVQCYMKERNVPENEAREHVKFLIREASKQINTAMATDCPFTEDFAVAAANLGRVANFVYVDGDGFGVQHSKIYEQIGTLMFEPYP val_WT_idx013105 val +reactive blue 5 CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MIRRCFQVAARLGHHRGLLEAPRILPRLNPASAFGSSTDSMFSRFLPEKTDLKDYALPNASWCSDMLSLYQEFLEKTKSSGWIKLPSFKSNRDHIRGLKLPSGLAVSSDKGDCRIFTRCIQVEGQGFEYVIFFQPTQKKSVCLFQPGSYLEGPPGFAHGGSLAAMMDETFSKTAFLAGEGLFTLSLNIRFKNLIPVDSLVVMDVELDKIEDQKLYMSCIAHSRDQQTVYAKSSGVFLQLQLEEESPQ val_WT_idx003009 val +l-arginine N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSVYDKHQALSGLTLGKPTPYHDRYDAALLQPVPRSLNRDPLGIHPDSLPFHGADIWTLYELSWLNNRGVPQVAVGEMHLNAESLNLIESKSFKLYLNSFNQTTFDSWESVRATLANDLAHCAQGDVSITLFKLSELEGQPLAGFTGECIDDQDIQIDSYDFNADYLATNEQDAPVVEETLVSHLLKSNCLITHQPDWGSVQIHYRGKRINREALLRYIISFRHHNEFHEQCVERIFNDIMRYYQPEKLSVYARYTRRGGLDINPWRSNTAFNAPNGRLPRQ val_WT_idx007875 val +sarcosine N=c1nc(O)c2c([nH]1)NCC([C@H](O)[C@@H](O)CO)=N2 MADRIELRGLTVHGRHGVYDHERVAGQRFVIDVTVWIDLAEAANSDDLADTYDYVRLASRAAEIVAGPPRKLIETVGAEIADHVMDDQRVHAVEVAVHKPQAPIPQTFDDVAVVIRRSRRGGRGWVVPAGGAV val_WT_idx012797 val +sinapoyl-coa C[C@@H](N)C(=O)O MLKRASFVEVDTASLRHNFSAVKSIVPKDAHIMAVVKANAYGAGAIKASEIFLQEGANYLGVAALDEALELRSHFPKTPILILGYSPNANASMLVDNDLSAMVFSLEQAEVFSQMALKSQKRLKVHLKIDTGMHRLGLEPNFKSIEIIKKIRALKGLEVEGIFTHLSNADAKIKTHAKNQMKAFNAFLEQLLDQKIEFQYRHAYNSAGILSLCNGNENRLLNLYRPGIMLYGFYPSNEMKESCPTILKNVISLKAQIVQIRSVKKGEFIGYGEHFYTNEETLVGVLALGYADGLARALGNRIQVAINNQLAPLIGKVCMDQCFVKLNDIQAKEGDEVILFGDKSAKANDASEIAALLNTIPYETISTLSKRLERVYI val_WT_idx013369 val +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MNRWGLIGASTIGREWVIGAIRATGGEVVSMMSTSAERGAAYATENGIGKSVTSVEELVGDPDVDAVYVSTTNELHREQTLAAIRAGKHVLCEKPLAMTLEDAREMVVAAREAGVVLGTNHHLRNAAAHRAMRDAIAEGRIGRPIAARVFHAVYLPPHLQGWRLERPEAGGGVILDITVHDADTLRFVLNDDPAEAVAISHSAGMGKEGVEDGVMGGVRFQSGVIAQFHDAFTTKFAETGFEVHGTEGSLIGRNVMTQKPVGTVTLRNAEGESQLPLDPANLYETALAAFHSAIEGHGQPSATGEDGVWSLATGLAVVKAAATGQAAEIETGL val_MD_idx000168 val +phosphate Nc1c(S(=O)(=O)[O-])cc(Nc2cccc(S(=O)(=O)CCOS(=O)(=O)[O-])c2)c2c1C(=O)c1ccccc1C2=O.[Na+].[Na+] MFKSQTAILPEAGPFALYTLLKVRQNHAHVLQALKALPALVEEINQNQPGAELTVSVAFSKGFWSHFEMASPPELIDFPELGEGETHAPSTDVDVLIHCHATRHDLLFYTLRKGISDIAQDIEIVDETYGFRYLDARDMTGFIDGTENPKAEKRAEVALVADGDFAGGSYVMVQRFVHNLPAWNRLNLAAQEKVIGRTKPDSVELENVPAASHVGRVDIKEEGKGLKIVRHSLPYGSVSGDHGLLFIAYCHTLHNFKTMLESMYGVTDGKTDQLLRFTKAVTGAYFFAPSQVMLQELTLKNQ val_WT_idx006436 val +4-nitrocatechol O=C(O)C1OC(Oc2ccc([N+](=O)[O-])cc2)C(O)C(O)C1O MLRPVETPTREIKKLDGLWAFSLDRENCGIDQRWWESALQESRAIAVPGSFNDQFADADIRNYAGNVWYQREVFIPKGWAGQRIVLRFDAVTHYGKVWVNNQEVMEHQGGYTPFEADVTPYVIAGKSVRITVCVNNELNWQTIPPGMVITDENGKKKQSYFHDFFNYAGIHRSVMLYTTPNTWVDDITVVTHVAQDCNHASVDWQVVANGDVSVELRDADQQVVATGQGTSGTLQVVNPHLWQPGEGYLYELCVTAKSQTECDIYPLRVGIRSVAVKGEQFLINHKPFYFTGFGRHEDADLRGKGFDNVLMVHDHALMDWIGANSYRTSHYPYAEEMLDWADEHGIVVIDETAAVGFNLSLGIGFEAGNKPKELYSEEAVNGETQQAHLQAIKELIARDKNHPSVVMWSIANEPDTRPQGAREYFAPLAEATRKLDPTRPITCVNVMFCDAHTDTISDLFDVLCLNRYYGWYVQSGDLETAEKVLEKELLAWQEKLHQPIIITEYGVDTLAGLHSMYTDMWSEEYQCAWLDMYHRVFDRVSAVVGEQVWNFADFATSQGILRVGGNKKGIFTRDRKPKSAAFLLQKRWTGMNFGEKPQQGGKQ val_WT_idx003285 val +nad+ O=C1CO[C@H](CO)[C@@H](O)[C@@H]1O MNRWGLIGAGTIGREWVIGAIRATGGEVVSMMSTSAERGAAYATENGIGKSVTSVEELVGDPDVDAVYVSTTNELHREQTLAAIRAGKHVLCEKPLAMTLEDAREMVVAAREAGVVLGTNHHLRNAAAHRAMRDAIAEGRIGRPIAARVFHAVYLPPHLQGWRLERPEAGGGVILDITVHDADTLRFVLNDDPAEAVAISHSAGMGKEGVEDGVMGGVRFQSGVIAQFHDAFTTKFAETGFEVHGTEGSLIGRNVMTQKPVGTVTLRNAEGESQLPLDPANLYETALAAFHSAIEGHGQPSATGEDGVWSLATGLAVVKAAATGQAAEIETGL val_MD_idx000170 val +p-nitrophenyl butyrate O=C1O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]1O MENKFARTVLGDIPVEKLGITDCHDHFIKNGGPQVEEHIDFLMLNVDASIKEFKEFIDRGGSTIVTMDPPNVGRDVLKTLEIANAVKNLGGNVIMSTGFHKAKFYDKYSSWLAVVPTEEIVKMCVAEIEEGMDEYNYNGPVVKRSKAKAGIIKAGTGYGAIDRLELKALEVAARTSILTGCPILVHTQLGTMALEVAKHLIGFGANPDKIQISHLNKNPDKYYYEKVIKETGVTLCFDGPDRVKYYPDSLLAENIKYLVDKGLQKHITLSLDAGRILYQRNYGLTKGKQTFGLAYLFDRFLPLLKQVGVSKEAIFDILVNNPKRVLAFDEKRNFDPLKVSKEVLELKKELNLN val_MD_idx006573 val +pyridoxal phosphate O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MGDVIVLYASPGMGHIVSMVELGKFIVHRYGPHKFSITILYTCGSIVDTASIPVYIRRISHSHPFISFRQFPRVTNNITRNISVPAITFDFIRQNDPHVRSALQEISKSATVRAFIIDLFCTSALPIGKEFNIPTYYFRTSGAAILAAFLYLPKIDEQTKTTESFKDLRDTVFEFPGWKSPLKATHMVQLVLDRNDPAYSDMIYFCSHLPKSNGIIVNTFEELEPPSVLQAIAGGLCVPDGPTPPVYYVGPLIEEEKELSKDADAAEKEDCLSWLDKQPSRSVLFLCFGSMGSFPAAQLKEIANGLEASGQRFLWVVKKPPVEEKSKQVHGVDDFDLKGVLPEGFLERTADRGMVVKSWAPQVVVLKKESVGGFVTHCGWNSVLEAVVAGVPMIAWPLYAEQHMNRNVLVTDMEIAIGVEQRDEEGGFVSGEEVERRVRELMESEGGRVLRERCKKLGEMASAALGETGSSTRNLVNFVSSIT val_WT_idx008823 val +quercetin O=[N+]([O-])c1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1 MVNNAALLAALSALLPTALAQNNQTYANYSAQGQPDLYPETLATLTLSFPDCEHGPLKNNLVCDSSAGYVERAQALISLFTLEELILNTQNSGPGVPRLGLPNYQVWNEALHGLDRANFATKGGQFEWATSFPMPILTTAALNRTLIHQIADIISTQARAFSNSGRYGLDVYAPNVNGFRSPLWGRGQETPGEDAFFLSSAYTYEYITGIQGGVDPEHLKVAATVKHFAGYDLENWNNQSRLGFDAIITQQDLSEYYTPQFLAAARYAKSRSLMCAYNSVNGVPSCANSFFLQTLLRESWGFPEWGYVSSDCDAVYNVFNPHDYASNQSSAAASSLRAGTDIDCGQTYPWHLNESFVAGEVSRGEIERSVTRLYANLVRLGYFDKKNQYRSLGWKDVVKTDAWNISYEAAVEGIVLLKNDGTLPLSKKVRSIALIGPWANATTQMQGNYYGPAPYLISPLEAAKKAGYHVNFELGTEIAGNSTTGFAKAIAAAKKSDAIIYLGGIDNTIEQEGADRTDIAWPGNQLDLIKQLSEVGKPLVVLQMGGGQVDSSSLKSNKKVNSLVWGGYPGQSGGVALFDILSGKRAPAGRLVTTQYPAEYVHQFPQNDMNLRPDGKSNPGQTYIWYTGKPVYEFGSGLFYTTFKETLASHPKSLKFNTSSILSAPHPGYTYSEQIPVFTFEANIKNSGKTESPYTAMLFVRTSNAGPAPYPNKWLVGFDRLADIKPGHSSKLSIPIPVSALARVDSHGNRIVYPGKYELALNTDESVKLEFELVGEEVTIENWPLEEQQIKDATPDA val_WT_idx003297 val +2-phospho-d-glycerate NCC[C@H](O)C(O)=N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)CC[C@H]2N)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O MNIKPASEASLKDWLELRNKLWSDSEASHLQEMHQLLAEKYALQLLAYSDHQAIAMLEASIRFEYVNGTETSPVGFLEGIYVLPAHRRSGVATMLIRQAEVWAKQFSCTEFASDAALDNVISHAMHRSLGFQETEKVVYFSKKID val_WT_idx008452 val +menadione N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21 MKQYQDLIKDIFENGYETDDRTGTGTIALFGSKLRWDLTKGFPAVTTRKLAWKACIAELIWFLSGSTNVNDLRLIQHDSLIQGKTVWDENYENQAKDLGYHSGELGPIYGKQWRDFGGVDQIIEVIDRIKKLPNDRRQIVSAWNPAELKYMALPPCHMFYQFNVRNGYLDLQWYQRSVDVFLGLPFNIASYATLVHIVAKMCNLIPGDLIFSGGNTHIYMNHVEQCKEILRREPKELCELVISGLPYKFRYLSTKEQLKYVLKLRPKDFVLNNYVSHPPIKGKMAV val_MD_idx000983 val +5-hydroxy-l-tryptophan [Co+2] MKNKLPPFIEIYRALIATPSISATEEALDQSNADLITLLADWFKDLGFNVEVQPVPGTRNKFNMLASIGQGAGGLLLAGHTDTVPFDDGRWTRDPFTLTEHDGKLYGLGTADMKGFFAFILDALRDVDVTKLKKPLYILATADEETSMAGARYFAETTALRPDCAIIGEPTSLQPVRAHKGHISNAIRIQGQSGHSSDPARGVNAIELMHDAIGHILQLRDNLKERYHYEAFTVPYPTLNLGHIHGGDASNRICACCELHMDIRPLPGMTLNELNGLLNDALAPVSERWPGRLTVDELHPPIPGYECPPNHQLVEVVEKLLGAKTEVVNYCTEAPFIQTLCPTLVLGPGSINQAHQPDEYLETRFIKPTRELITQVIHHFCWH val_WT_idx003455 val +nadh [Co+2] MQTRRVVLKSAAAAGTLLGGLAGCASVAGSIGTGDRINTVRGPITISEAGFTLTHEHICGSSAGFLRAWPEFFGSRKALAEKAVRGLRRARAAGVRTIVDVSTFDIGRDVSLLAEVSRAADVHIVAATGLWFDPPLSMRLRSVEELTQFFLREIQYGIEDTGIRAGIIKVATTGKATPFQELVLKAAARASLATGVPVTTNTAASQRDGEQQAAIFESEGLSPSRVCIGHSDDTDDLSYLTALAARGYLIGLDHIPHSAIGLEDNASASALLGIRSWQTRALLIKALIDQGYMKQILVSNDWLFGFSSYVTNIMDVMDRVNPDGMAFIPLRVIPFLREKGVPQETLAGITVTNPARFLSPTLRAS val_MD_idx001756 val +pyruvate CC(=O)C(=O)[O-] MGVKTFQFPFAEQLEKVAEQFPTFQILNEEGEVVNEEAMPELSDEQLKELMRRMVYTRILDQRSISLNRQGRLGFYAPTAGQEASQIASHFALEKEDFILPGYRDVPQIIWHGLPLYQAFLFSRGHFHGNQIPEGVNVLPPQIIIGAQYIQAAGVALGLKMRGKKAVAITYTGDGGTSQGDFYEGINFAGAFKAPAIFVVQNNRFAISTPVEKQTVAKTLAQKAVAAGIPGIQVDGMDPLAVYAAVKAARERAINGEGPTLIETLCFRYGPHTMSGDDPTRYRSKELENEWAKKDPLVRFRKFLEAKGLWSEEEENNVIEQAKEEIKEAIKKADETPKQKVTDLISIMFEELPFNLKEQYEIYKEKESK val_WT_idx001595 val +formaldehyde N=C(N)NCCCCN MRTIDSSSKKDGFRMPGEFEKHAGCYIIWPERPDNWRLGAKPAQKAFVDVATAISHFEPVTVVASSSQYVNARYMLSDEIRVVEMDNDDAWVRDSGPTFVVNDSGDVRGVDWSFNSWGGLVDGLYFPWDKDDQVAQKICELERKDRYRLADFVLEGGSIHVDGEGTLVTTEECLLSEGRNPQLSKQQIEMVLKEYLNLEKIIWLKRGIYLDETNGHVDNIFNYVRPGVVALAWTDDETDPQYEISKECFDILSNETDAKGRKLEVHKINVPKPILITDEESKGVDAVEGTLPREEGDRLAASYINYYTANGGVIFPLFGDPNDELAREKLQQLYPNCEVVGVKAREILLGGGNIHCITQQVPRG val_WT_idx012184 val +alpha-d-ribose 1-methylphosphonate 5-triphosphate [S-2] MKKVLILGGGIAGVAAAIAFRKRGFEVEVVSDREFLFIYPIAIWIPVGTERFRNVAFPLEKVARKHGFSLTLDTVTAINASRDSVTLEKAGQRSDFDFLVIALGSDKMKHEGIEHTLSICGAPEHSIRLKEKIDALIERGHGKIAFGFGGNPKDPSAVRGGPGFELFFNLHHKLTKLGIRDNFEMTFFAPMAQPGAKMGQKALDMMAVMFKAKNFRQRYGKKITRFEVDGVVFEDGSKLESDLTMFIPAGSGHSVFRNSDLPLSEAGFVKIDDFCRVVGVDGWYAVGDSAALEGPEWKAKQGHIAEFMADCAANNCLAEHFGHQEPMRGYQEHLNVLCVMDTGDGAGFVYRTGHSEMFIPMPVVGHWLKKAWGYYYKLSKMKYIPRIPGM val_WT_idx007984 val +d-val O=C=O MSPQTETKASVGFKAGVKDYKLTYYTPEYETKDTDILAAFRVTPQPGVPPEEAGAAVAAESSTGTWTTVWTDGLTSLDRYKGRCYHIEPVAGEENQFIAYVAYPLDLFEEGSVTNMFTSIVGNVFGFKALRALRLEDLRIPTAYVKTFQGPPHGIQVERDKLNKYGRPLLGCTIKPKLGLSAKNYGRAVYECLRGGLDFTKDDENVNSQPFMRWRDRFLFCAEALYKAQAETGEIKGHYLNATAGTCEEMMKRAVFARELGVPIVMHDYLTGGFTANTSLAHYCRDNGLLLHIHRAMHAVIDRQKNHGMHFRVLAKALRLSGGDHVHSGTVVGKLEGEREITLGFVDLIRDDLIEKDRSRGIYFTQDWVSLPGVLPVASGGIHVWHMPALTEIFGDDSVLQFGGGTLGHPWGNAPGAVANRVALEACVQARNEGRDLAREGNEIIREASKWSPELAAACEVWK val_WT_idx012660 val +meso-erythritol CCOC(=O)CC(SP(=S)(OC)OC)C(=O)OCC MEICTKGSRKHLTSRASEPSYNVPENQYVLYVVSSTLSIVKQLVKVAESKKSRFSGAIEKLNERLDSLKDYRIINRDLVVKDLERLKKRFDTEVINAELSEQLAKINVNLSRSYSEKGYLRLEKATGSENEWWAKIKPSQNDDWQQFEPDGYTIFSSRDHYASLFKSYSDYEIEAKIPLPLRRGKAVVLYPEYISRICVLPESRSIQREQENFTKLRDKGIALSKKDWQAKLTTDELAEQEKERATINKRLGYFATEHEKVGIVHKALEPKLKPFQQIEKEWRQCKVKSKSTFPNSMTFVQNPAYQAVHSGFKKLKEQIGLADEDILLSLEKIEAIGLVNMPLLYERWCLLQIIKVLTQAFRYQPEDNWKRKLIANIQGNEEQISIQFFNPSVSRAITLQYEPFLANGKRPDFVLDVEAITKSGNQISKRLVVDAKYYSAAYLKQRGGIGGVIHELYNGKDYSECQENSVFVLHPVLDAVEKVVSPQEWAKDSYLGELSMFDWEPAHHQRQATNYGAVCANPMKSQRYLDEIQRMLGMFLQYGIEDNTSFRGASDDTHAVNFCVSCGSEKVVDVTKSMSSNNQKRWYRCNECTHFTVYTHCGTCNTRLIKNGEYWTYLSLMPMSSINIKCPNCESPV val_WT_idx010335 val +oxacillin N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MSENPPTLFSAYKMGNFNLSHRVVLAPMTRCRAINAIPNEALVEYYRQRSTAGGFLITEGTMISPSSAGFPHVPGIFTKEQVEGWKKVVDAAHKEGAVIFCQLWHVGRASHQVYQPGGAAPISSTSKPISKKWEILLPDATYGTYPEPRPLAANEILEVVEDYRVAAINAIEAGFDGIEIHGAHGYLLDQFMKDGINDRTDEYGGSLENRCKFILQVVQAVSAAIATDRVLIRISPAIDHTDAMDSDPRSLGLAVIERLNKLQFKLGSRLAYLHVTQPRYTADGHGQTEAGANGSEEEVAQLMKTWRGAYVGTFICCGGYTRELGLQAVAQGDADLVAFGRYFVSNPDLVLRLKLNAPLNRYDRATFYTHDPVVGYTDYPSLDKGSLL val_WT_idx007428 val +kynurenine CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(=N)[nH]1 MKKSLSATLISALLAFSAPGFSAADNVAAVVDSTIKPLMAQQDIPGMAVAVSVKGKPYYFNYGFADIQAKQPVTENTLFELGSVSKTFTGVLGAVSVAKKETALNDPAAKYQPELALPQWKGITLLDLATYTAGGLPLQVPDAVKSRADLLNFYQQWQPSRKPGDMRLYANSSIGLFGALTANAAGMPYEQLLTARILAPLGLSHTFITVPESAQSQYAYGYKNKKPVRVSPGQLDAESYGVKSASKDMLRWAEMNMEPSRAGNADLEMAMYLAQTRYYKTAAINQGLGWEMYDWPQQKDMIINGVTNEVALQPHPVTDNQVQPYNRASWVHKTGATTGFGAYVAFIPEKQVAIVILANKNYPNTERVKAAQAILSALE val_WT_idx011935 val +diphosphate CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O MLPRVTKLNSRLLSLALLGIQIARGAITYQHPDDLPSGVDYDFIVAGGGTAGLVVASRLSENSNWKVLVIEAGPSNKDAFVTRVPGLASTLGAGSPIDWNYTTIPQDGLDGRSLDYPRAKILGGCSTHNGMVYTRGSKDDWNSWAGIIGDQGLGWDSILPAIKKAEKFTQDFTDQSVKGHIDPSVHGFDGKLSVSAAYSNISFNDLLFETTKELNAEFPFKLDMNDGKPIGLGWTQYTIDNHAERSSSATSYLESTGDNVHVLVNTLVTRVLSASGNGTDFRKVEFAVDANSPKKQLEAKKEVIVAGGVIASPQILMNSGIGERKVLQAVGIDTLIDNPSVGKNLSDQGATSVMFDTTLPSTDFDVDAALTEWTNSHTGPLARGARLNHLTFVRLPDDKLNGQDPSSGKNSPHIEFQFAQITPQVPTLGVPKQAPLPAANSYRLLLQLAVVNLYSISRGSISLSDNNPFTYPLIDLNMFKEDIDIAILREGIRSAGRMFSSKAFKNSVNKFVYPPADATSDEDLDAFLRSSTFSYVHGVGTLSMSPKGASWGVVNPDFKVKGTSGLRVVDASVIPHAPAAHTQLPVYAFAEYASALIAKSYN val_WT_idx006346 val +l-xylulose CC(C)[C@@H](N=C(O)[C@H](CS)N=C(O)CCC[C@H](N)C(=O)O)C(=O)O MGSVPVPVANVPRIDVSPLFGDDKEKKLEVARAIDAASRDTGFFYAVNHGVDLPWLSRETNKFHMSITDEEKWQLAIRAYNKEHESQIRAGYYLPIPGKKAVESFSYLNPSFSPDHPRIKEPTPMHEVNVWPDEAKHPGFRAFAEKYYWDVFGLSSAVLRGYALALGRDEDFFTRHSRRDTTLSSVVLIRYPYLDPYPEPAIKTADDGTKLSFEWHEDVSLITVLYQSDVQNLQVKTPQGWQDIQADDTGFLINSGSYMAHITDDYYPAPIHRVKWVNEERQSLPFFVNLGWEDTIQPWDPATAKDGAKDAAKDKPAISYGEYLQGGLRGLINKNGQT val_MD_idx000659 val +nad+ CC(=O)Oc1ccc2ccccc2c1 MGKLVALTLLGACLALIGERLLNFRERVSTTREIKATEPQNCHLIEGLENGSEDIDILPSGLAFISTGLKYPGMPAFAPDKPGRIFLMDLNEQNPEAQALEISGGLDQESLNPHGISTFIDKDNTAYLYVVNHPNMDSTVEIFKFEEQQRSLIHLKTLKHELLKSVNDIVVLGPEQFYATRDHYFTSYFLVLLEMILDPHWTSVVFYSPKEVKVVAQGFSSANGITVSLDQKFVYVADVTAKNIHIMKKHDNWDLTPVKVIQLGTLVDNLTVDPATGDILAGCHPNPMKLLIYNPEDPPGSEVLRIQDSLSDKPRVSTLYANNGSVLQGSTVASVYHKRMLIGTIFHKALYCDL val_WT_idx010396 val +catechol Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O MGQDGQQIRRDKLIIDTDPGIDDSMTILMAFRAPSVEIIGLTTIFGNVDTKGATRNALLLCERAGCPEVPVAEGSHEPLKGGKPRVADFVHGSDGIGNLFLPAPSAKKVEESAADFLINKVSEFPGEVSVLALGPLTNVALAIKRDPSFASKVKKIVVLGGAFFAAGNVNPAAEANIHGDPEAADIVFTSGADIVVVGINITTQVCLTDEDLLELRNSKGKHAAFLYEMCKFYRDWHAKSDGFHGIFLHDPVSFTAVLHPEYFTFKKGVVRVETQGICTGHTLMDQGLKKWNSENPWSGYKPISVAWTVDVPKVISFIKKLLMAP val_WT_idx011423 val +14'-apo-beta-carotenal O=C(O)C1=C(/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MKKLFVLCVFFLCNIAAADDSLPDLKIEKLEKGVYVHTSFEEVKGWGVVTKHGLVVLVKNDAYLIDTPITAKDTEKLVNWFIEHGYRIKGSISTHFHGDSTAGIEWLNSQSISTYASELTNELLKKDNKVQATNSFSGVSYSLIKNKIEVFYPGPGHTQDNVVVWLPEKKILFGGCFVKPDGLGNLGDANLEAWPKSAKILMSKYGKAKLVVSSHSEIGNASLLQRTWEQAVKGLNESKKPLQPSS val_WT_idx012122 val +carbamoyl phosphate CC(=O)C(=O)[O-] MSTDTAPAQTMHAGRLIARRLKASGIDTVFTLSGGHLFSIYDGCREEGIRLIDTRHEQTAAFAAEGWSKVTRVPGVAALTAGPGITNGMSAMAAAQQNQSPLVVLGGRAPALRWGMGSLQEIDHVVFVAPVARFAATAQSAENAGLLVDQALQAAVSAPSGVAFVDFPMDHAFSMSSDNGRPGALTELPAGPTPAGDALDRAAGLLSTAQRPVIMAGTNVWWGHAEAALLRLVEERHIPVLMNGMARGVVPADHRLAFSRARSKALGEADVALIVGVPMDFRLGFGGVFGSTTQLIVADRVEPAREHPRPVAAGLYGDLTATLSALAGSGGTDHQGWIEELATAETMARDLEKAELVDDRIPLHPMRVYAELAALLERDALVVIDAGDFGSYAGRMIDSYLPGCWLDSGPFGCLGSGPGYALAAKLARPQRQVVLLQGDGAFGFSGMEWDTLVRHNVAVVSVIGNNGIWGLEKHPMEALYGYSVVAELRPGTRYDEVVRALGGHGELVSVPAELRPALERAFASGLPAVVNVLTDPSVAYPRRSNLA val_MD_idx004959 val +n-acetyl-l-tryptophanamide N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MSANASKITAAPMVYVRGEEMTAYVMDLIRAKWIEPRVDTTAWREFDLRAKNRDDTEDQVLRDVIEAGKAVKAIFKEPTVTPTADQVKRLGLRKSWGSPNGAMRRGWNGITISRDTIHIDGVELGYKKPVFFERHAVGGEYAAGYKNVGKGTLVTTFTPSEGPDAGKPVEVDSRTITDNEAAVVTYHNPYDNVHELARFFFGRCLEAKITPYVVTKKTVFKWQEPFWQIMKKVFDEEYKSKFVDAGVMKSGDELVHLLSDAATMKLVQWRQGGFGMAAHNYDGDVLTDELAQIHKSPGFITSNLVGVDENGTLIKEFEASHGTVARHDEARLRGEETSLNPLGMVEGLIGAMNHAADVHNVDKERTLAFTAKMRAVIHQLFREGKGTRDLSGPSGLTTEQFVDAVAERL val_MD_idx003027 val +nadph CCCCCCCCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1 MNNIWWQTKGQGNVHLVLLHGWGLNAEVWRCIDEELSSHFTLHLVDLPGFGRSRGFGALSLADMAEAVLQQAPDKAIWLGWSLGGLVASQIALTHPERVQALVTVASSPCFSARDEWPGIKPDVLAGFQQQLSDDFQRTVERFLALQTMGTETARQDARALKKTVLALPMPEVDVLNGGLEILKTVDLRQPLQNVSMPFLRLYGYLDGLVPRKVVPMLDKLWPHSESYIFAKAAHAPFISHPAEFCHLLVALKQRV val_WT_idx010337 val +cefotaxime N=C(N)NCCC[C@H](N)C(=O)O MSAKSRTIGIIGAPFSKGQPRGGVEEGPTVLRKAGLLEKLKEQECDVKDYGDLPFADIPNDSPFQIVKNPRSVGKASEQLAGKVAEVKKNGRISLVLGGDHSLAIGSISGHARVHPDLGVIWVDAHTDINTPLTTTSGNLHGQPVSFLLKELKGKIPDVPGFSWVTPCISAKDIVYIGLRSVDPGEHYILKTLGIKYFSMTEVDRLGIGKVMEETLSYLLGRKKRPIHLSFDVDGLDPSFTPATGTPVVGGLTYREGLYITEEIYKTGLLSGLDIMEVNPSLGKTPEEVTRTVNTAVAITLACFGLAREGNHKPIDYLNPPK val_MD_idx007438 val +ampicillin C/C=C/C(C)=O MAAVPIPTHMKAWVYHDFGNTPDVLKLDSNYPVPQINENQLLIKVVAASLNPIDYKRIHGALKAFNYFPPSIPGYDVAGVVAKVGSEVKKFKVGDEVYGDINHKALDKPKNVGTLAEYTVTEENVLALKPKNLSFLEAASLPLAMETAYEGLERAGLSPGKSIIVLGGAGGVGAFIIQLAKHVFGASKVVATASTTKQDLLRSLGADQPIDYTKENFEDLDEKFDVVYDAVGQPDKAVKALKEGGSLVSIAAPVPGFPDAFFLLTSDAVMLEKLNPYLESGKVKPLIDPKSPFPFSDTLDAFAYLETSRATGKIVIYPIP val_WT_idx007393 val +4-nitrophenyl phosphate CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])O)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)Cc1cccc([O-])c1 MTSMTQSLREVIKAMTKARNFERVLGKITLVSAAPGKVICEMKVEEEHTAAIGTLHGGLTATLVDNISTMALLCTERGAPGVSVDMNITYMSPAKLGEDIVITAHVLKQGKTLAFTSVDLTNKATGKLIAQGRHTKHLGN val_MD_idx006741 val +dump N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O MVLEIAVKAAVGAPDILGDCPFSQRALLTLEEKKIPYKSHLINLSDKPQWFLEVNPEGKVPVVKFDDKWVADADVIVGILEEKYPEPSLATPPEFASVGSKIFPSFVKFLKSKDPNDGSEQALIEELKALDDHLKAHGPFIAGEKISAVDLSLAPKLYHLEVALAHFKNWTIPDKLTHVLNYIKLLFSRESFEKTKAAKEYIIAGWEPKVNA val_MD_idx004828 val +nadph N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MNSKQQTVRLSDGHFIPVLGFGTYAPREVPKSKALEATKIAIDAGFRHIDSAAVYQNEKEVGLAIRSKIADGTVKREDIFYTSKVWCTFNHPERVQVCLEQSLKQLQLEYVDLYLIHFPMALKPEEDLKAKDENEKLLFDVVDICDTWKAMEKCKDAGLAKSIGVSNFNRRQLEKILNKPGLKHRPVCNQVECHPYLNQRKLLDFCKSKDIVLVAYSALGSHRETRCVDKSLPVLLADPVLCAIAKKYNWTPALIALRYQLERGVVVLAKSFTEKRIKENMQVFEFQLTSEDMKVLDGLNKNIRYMSGSRFQGHPDFPFLDEY val_WT_idx000880 val +fumarate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O MSNLSARTGRDHQRYDNNFRLVSGCIPYRLVKDEEEDSTSVDFENKLQVLMISSPNRHDLVFPKGGWEDDETVLEAASREAMEEAGVKGILREDPLGVWEFRSKSSSVEADCCLGGGCKGYMFALEVKEELAIWPEQDDRERRWLNVKEALELCRYEWMQSALEEFLRVMAEEGSTKEDSLAISSISNRGERQIDPRYCFVV val_WT_idx012423 val +n(omega)-(l-arginino)succinate CC(O)=N[C@H]1C(O)O[C@H](CO)[C@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O MSEKLTGRVTVPTDVDMIQETKEIAERWGADALRDCDGTDMPDELKKMPAKIYSTYYTTRKDNAWANANPDEVQQVYLMTEFYTAMSQGELRIPLMKHLYKDQLKPNTIHDIKRWWEVVDRTTGEPLVLDAWEYDENNQEVIILNPDHFHDYTVSFLAFIIWDPVHMYNFITNDWQDVEHQITYDVRQPKTQKYVIEKLKRWMKENPDSDVVRFTTFFHQFTLVFNEFAKEKFVDWFGYSASVSPYILEQFEKEVGYKFRPEYIIDQGYHNNTNRVPSKEFRDFQEFQQREVAKLMKVLVDICHDNDKEAMMFLGDHWIGTEPFGEYFKHVGLDAVVGSVGNGTTLRLISDIPGVKYTEGRFLPYFFPDVFHEGGDPIKEAKVNWVTARRAILRKPVDRIGYGGYLKLALDFPEFIQYIEEVCDEFRLLYDNMGGQSPYSHFKVGVLNSWGKIRSWGTHMVAHAIDYKQTYSYAGVLEALSGMPFDVEFISFEDVIKNPVILNECGVVINVGDAYTGPSGGAYWTNEKVSSAVKAFVAQGGGFIGVGEPSACEHQGRYFTLANVLGVNKEIGFSMSTDKYNWDEHSHFITEDSNESINFGEGMKNIYALDGAQILRKDGQDVQMAVNQFGDGRSVYISGIPYSFENSRMLYRAIFWAAGMEQEMKKWYSSNYNVEVNYYPATKKYCIVNNTYEPQETMIYDGLGREYSMKLKANDILWFTFLED val_WT_idx008688 val +acetyl-coa OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@H]1O MTHPLFLEPVFKERLWGGTKLRDAFGYAIPSQKTGECWAVSAHANGPSAVKNGPLAGKTLDQVWQDHPEIFGFPDRKVFPLLVKLLDANMDLSVQVHPDDDYAKLHENGDLGKTECWYIIDCKDDAELILGHHASTKEEFKQRIESGDWNGLLRRIKIKPGDFFYVPSGTLHALCEGTLVLEIQQNSDTTYRVYDYDRCNDQGQKRTLHIEKAMEVITIPHIDKVHTPEVKEVGNAEITVYVQSDYFSVYKWKISGRAAFPSYQTYLLGSVLSGSGRIINNGSQYECNAGSHFVLPAHFGEFSIEGTCEFMISHP val_WT_idx013641 val +isocitrate O=C(O)C1=N[C@H](C(=O)O)CCC1 MQQLQNIIETAFERRAEITPANADTVTREAVNQVIALLDSGALRVAEKIDGQWVTHQWLKKAVLLSFRINDNQVIEGAESRYFDKVPMKFADYDEARFQKEGFRVVPPAAVRQGAFIARNTVLMPSYVNIGAYVDEGTMVDTWATVGSCAQIGKNVHLSGGVGIGGVLEPLQANPTIIEDNCFIGARSEVVEGVIVEEGSVISMGVYIGQSTRIYDRETGEIHYGRVPAGSVVVSGNLPSKDGKYSLYCAVIVKKVDAKTRGKVGINELLRTID val_WT_idx002150 val +l-phenylalanine benzyl ester Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MNTINIAKNDFSDIELAAIPFNTLADHYGERLAREQLALEHESYEMGEARFRKMFERQLKAGEVADNAAAKPLITTLLPKMIARINDWFEEVKAKRGKRPTAFQFLQEIKPEAVAYITIKTTLACLTSADNTTVQAVASAIGRAIEDEARFGRIRDLEAKHFKKNVEEQLNKRVGHVYKKAFMQVVEADMLSKGLLGGEAWSSWHKEDSIHVGVRCIEMLIESTGMVSLHRQNAGVVGQDSETIELAPEYAEAIATRAGALAGISPMFQPCVVPPKPWTGITGGGYWANGRRPLALVRTHSKKALMRYEDVYMPEVYKAINIAQNTAWKINKKVLAVANVITKWKHCPVEDIPAIEREELPMKPEDIDMNPEALTAWKRAAAAVYRKDKARKSRRISLEFMLEQANKFANHKAIWFPYNMDWRGAVYAVSMFNPQGNDMTKGLLTLAKGKPIGKEGYYWLKIHGANCAGVDKVPFPERIKFIEENHENIMACAKSPLENTWWAEQDSPFCFLAFCFEYAGVQHHGLSYNCSLPLAFDGSCSGIQHFSAMLRDEVGGRAVNLLPSETVQDIYGIVAKKVNEILQADAINGTDNEVVTVTDENTGEISEKVKLGTKALAGQWLAYGVTRSVTKRSVMTLAYGSKEFGFRQQVLEDTIQPAIDSGKGLMFTQPNQAAGYMAKLIWESVSVTVVAAVEAMNWLKSAAKLLAAEVKDKKTGEILRKRCAVHWVTPDGFPVWQEYKKPIQTRLNLMFLGQFRLQPTINTNKDSEIDAHKQESGIAPNFVHSQDGSHLRKTVVWAHEKYGIESFALIHDSFGTIPADAANLFKAVRETMVDTYESCDVLADFYDQFADQLHESQLDKMPALPAKGNLNLRDILESDFAFA val_MD_idx006500 val +nadph CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O MDTTVPTFSLAELQQGLHQDEFRRCLRDKGLFYLTDCGLTDTELKSAKDLVIDFFEHGSEAEKRAVTSPVPTMRRGFTGLESESTAQITNTGSYSDYSMCYSMGTADNLFPSGDFERIWTQYFDRQYTASRAVAREVLRATGTEPDGGVEAFLDCEPLLRFRYFPQVPEHRSAEEQPLRMAPHYDLSMVTLIQQTPCANGFVSLQAEVGGAFTDLPYRPDAVLVFCGAIATLVTGGQVKAPRHHVAAPRRDQIAGSSRTSSVFFLRPNADFTFSVPLAREYGFDVSLDGETATFQDWIGGNYVAIRRTSKA val_MD_idx003832 val +4-fluorobenzoyl-coa CC(=O)Oc1ccc([N+](=O)[O-])cc1 MANPYERGPNPTDALLEARSGPFSVSEERASRFGADGFGGGTIYYPRENNTYGAVAISPGYTGTQASVAWLGERIASHGFVVITIDTNTTLDQPDSRARQLNAALDYMINDASSAVRSRIDSSRLAVMGHSMGGGGTLRLASQRPDLKAAIPLTPWHLNKNWSSVRVPTLIIGADLDTIAPVLTHAKPFYNSLPTSISKAYLELDGATHFAPNIPNKIIGKYSVAWLKRFVDNDTRYTQFLCPGPRDGLFGEVEEYRSTCPF val_MD_idx006647 val +atp O=C([O-])[C@H](O)[C@H](O)CO MNVLITGGAGFLGLQLARLLLQRGTLNLDGQPVAIKRLTLLDVVAPQGLDDARVRVVTGDLSDPAVLRQAIDTDTGAVFHLAAVVSGQAEADFDLGMRVNLDASRALLETCRELGHQPRVLFTSSVAVYGGQLPPVVQDDTALNPQSSYGVQKAIGELLLSDYSRRGFVDGRVLRLPTISVRPGKPNAAASSFASGIIREPLSGVAANCPVAPETPLWLLSPRAAVAALVNGIELAGERLGNRRVVNLPGLSVTAAGMIEALRRVAGNAVADRVTWEREARVENIVGTWPAAWNAERALALGFQSDASFDEVIRAYMEDAGLAK val_WT_idx005766 val +riboflavin O=C([O-])C1=C(C[n+]2ccccc2)CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MKKLIFLIVIALVLSACNSNSSHAKELNDLEKKYNAHIGVYALDTKSGKEVKFNSDKRFAYASTSKAINSAILLEQVPYNKLNKKVHINKDDIVAYSPILEKYVGKDITLKALIEASMTYSDNTANNKIIKEIGGIKKVKQRLKELGDKVTNPVRYEIELNYYSPKSKKDTSTPAAFGKTLNKLIANGKLSKENKKFLLDLMLNNKSGDTLIKDGVPKDYKVADKSGQAITYASRNDVAFVYPKGQSEPIVLVIFTNKDNKSDKPNDKLISETAKSVMKEF val_WT_idx003511 val +alpha,alpha-trehalose OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@H]1O MSNKLVKEKRVDQADLAWLTDPEVYEVNTIPPHSDHESFQSQEELEEGKSSLVQSLDGDWLIDYAENGQGPVNFYAEDFDDSNFKSVKVPGNLELQGFGQPQYVNVQYPWDGSEEIFPPQIPSKNPLASYVRYFDLDEAFWDKEVSLKFDGAATAIYVWLNGHFVGYGEDSFTPSEFMVTKFLKKENNRLAVALYKYSSASWLEDQDFWRMSGLFRSVTLQAKPRLHLEDLKLTASLTDNYQKGKLEVEANIAYRLPNASFKLEVRDSEGDLVAEKLGPIRSEQLEFTLADLPVAAWSAEKPNLYQVRLYLYQAGSLLEVSRQEVGFRNFELKDGIMYLNGQRIVFKGANRHEFDSKLGRAITEEDMIWDIKTMKRSNINAVRCSHYPNQSLFYRLCDKYGLYVIDEANLESHGTWEKVGGHEDPSFNVPGDDQHWLGASLSRVKNMMARDKNHASILIWSLGNESYAGTVFAQMADYVRKADPTRVQHYAGVTHNRKFDDATQIESRMYAPAKVIEEYLTNKPAKPFISVEYAHAMGNSVGDLAAYTALEKYPHYQGGFIWDWIDQGLEKDGHLLYGGDFDDRPTDYEFCGNGLVFADRTESPKLANVKALYANLKLEVKDGQLFLKNDNLFTNSSSYYFLTSLLVDGKLTYQSRPLTFGLEPGESGTFALPWPEVADEKGEVVYRVTAHLKEDLPWADEGFTVAEAEEVAQKLPEFKPEGRPDLVDSDYNLGLKGNNFQILFSKVKGWPVSLKYAGREYLKRLPEFTFWRALTDNDRGAGYGYDLARWENAGKYARLKDISCEVKEDSVLVKTAFTLPVALKGDLTVTYEVDGRGKIAVTADFPGAEEAGLLPAFGLNLALPKELTDYRYYGLGPNESYPDRLEGNYLGIYQGAVKKNFSPYLRPQETGNRSKVRWYQLFDEKGGLEFTANGADLNLSALPYSAAQIEAADHAFELTNNYTWVRALSAQMGVGGDDSWGQKVHPEFCLDAQKARQLRLVIQPLLLK val_MD_idx006986 val +maltohexaose CCOP(=O)(OCC)Oc1ccc([N+](=O)[O-])cc1 MQTRRVVLKSAAAAGTLLGGLAGCASVAGSIGTGDRINTVRGPITISEAGFTLTHEHICGSSAGFLRAWPEFFGSRKALAEKAVRGLRRARAAGVRTIVDVSTFDIGRDVSLLAEVSRAADVAIVAATGLWFDPPLSMRLRSVEELTQFFLREIQYGIEDTGIRAGIIKVATTGKATPFQELVLKAAARASLATGVPVTTHTAASQRDGEQQAAIFESEGLSPSRVCIGHSDDTDDLSYLTALAARGYLIGLDHIPHSAIGLEDNASASALLGIRSWQTRALLIKALIDQGYMKQILVSNDWLFGFSSYVTNIMDVMDRVNPDGMAFIPLRVIPFLREKGVPQETLAGITVTNPARFLSPTLRAS val_MD_idx006880 val +phosphate O[C@H]1C=CC=C[C@@H]1O MSSKQQFVALSDGHFIPALGFGTYKPNEVPKSKSVEATKLAIGVGYRHIDTAYVYHVEEEIGQAIQSKIKAGDVKREDMFITTKLWCTCFRPELVRPSLEKSLKNLQLDYVDLYIMHFPVPMKSGNNDFPADGQGKLLLDTVDFCATWEALETCKDAGLVKSIGVSNFNHRQLERILNKPGLKYKPVCNQVECHIYNNQSKLLDYCKSKDIVLVAFGALGTQRYKECVDQNSPVLLNDPVLCDVAKKNKRSPALIALRYLVQRGVVPLAQSFKENEMKENLQVFEFQLSSEDMKTLEGLNKNFRYLPVKCFADHPEYPYSEEY val_WT_idx005864 val +2-oxoglutarate O=CC(=O)c1ccccc1 MKSTALLWFPVVRNSKGVAVWQESNRIKFPKGKSERRFAFHKSPAVYALIFTLYIFYARIRTDRDKNYKPIWARLSANQEEAATLPDRSQLTKYFFFNILVHKSVQIKTLVKEPPPETNDFYFQQTMLRIKDPRKTLPFYCNVLGMRLLKQMDYPDGKFSLYFVGYKPASEIPNDPIEQKRYALSTLATIELTHNWGTENDPNFNYHNGNKEPRGFGHIGIAVKDVYAACKRFEELGVQFVKKPDDGRMKGLAFIQDPDGYWIEIFNPHTV val_WT_idx004276 val +2,6-dimethoxyphenol O=C(O)C(O)COP(=O)(O)O MSLSNKLTLDKLDVKGKRVVMRVDFNVPMKNNQITNNQRIKAAVPSIKFCLDNGAKSVVLMSHLGRPDGVPMPDKYSLEPVAVELKSLLGKDVLFLKDCVGPEVEKACANPAAGSVILLENLRFHVEEEGKGKDASGNKVKAEPAKIEAFRASLSKLGDVYVNDAFGTAHRAHSSMVGVNLPQKAGGFLMKKELNYFAKALESPERPFLAILGGAKVADKIQLINNMLDKVNEMIIGGGMAFTFLKVLNNMEIGTSLFDEEGAKIVKDLMSKAEKNGVKITLPVDFVTADKFDENAKTGQATVASGIPAGWMGLDCGPESSKKYAEAVTRAKQIVWNGPVGVFEWEAFARGTKALMDEVVKATSRGCITIIGGGDTATCCAKWNTEDKVSHVSTGGGASLELLEGKVLPGVDALSNI val_WT_idx002738 val +nadph CC(=O)C(C)=O MSSGRTVTLNTGYKIPQIGYGTWQAAPGEVGAGVFEALKVGYRHLDLAKVYGNQKEVGEGIKKALAEVPGLKREDIFITSKLWNNSHKPEDVEPALDDTLAELGLDYLDLYLIHWPVAFAPGADLFPKSEDGSEVQLNQNVSIVQTWKAMTELPKSKVRSVGVSNFTIEHLDAVIEATGVVPAVNQIERHPRLPNQPLIDYCAKKGIIITAYSAFGNNTKGLPLLVSSDEVKAVADNLSKKQGKTVTPAQVILAWSQIGGHTVIPKSVTKARIAENFQEVELDDEAIAALNKLGEKPQRFNIPYTYKPRWNINLFNTEEEKAAAHTAVIKL val_WT_idx000907 val +nitrite O=C(O)[C@@H]1CCC=N1 MSVGFIGAGQLAYALARGFTAAGILSAHKIIASSPEMNLPTVSALRKMGVNLTRSNKETVKHSDVLFLAVKPHIIPFILDEIGADVQARHIVVSCAAGVTISSVEKKLMAFQPAPKVIRCMTNTPVVVQEGATVYATGTHALVEDGQLLEQLMSSVGFCTEVEEDLIDAVTGLSGSGPAYAFMALDALADGGVKMGLPRRLAIQLGAQALLGAAKMLLDSEQHPCQLKDNVCSPGGATIHALHFLESGGFCSLLINAVEASCIRTRELQSMADQEKISPAALKKTLLDRVKLESPTVSTLTPSSPGKLLTRSLALGGKKD val_MD_idx004645 val +alpha-d-glucose 1-phosphate CC(O)=N[C@@H](CCC(=O)O)C(=O)O MNDLIKDLGSEVRANVLAEALPALQHFRDKIVVVKYGGNAMVDDDLKAAFAADMVFLRTVGAKPVVVHGGGPQISEMLNRVGLQGEFKGGFRVTTPEVMDIVRMVLFGQVGRDLVGLINSHGPYAVGTSGEDAGLFTAQKRMVNIDGVPTDIGLVGDIINVDASSLMDIIEAGRIPVVSTIAPGEDGQIYNINADTAAGALAAAIGAERLLVLTNVEGLYTDWPDKSSLVSKIKATELEAILPGLDSGMIPKMESCLNAVRGGVSAAHVIDGRIAHSVLLELLTMGGIGTMVLPDVFDRENYPEGTVFRKDDKDGEL val_MD_idx006326 val +adenosine O=C(O)CC(=O)C(=O)O MAPIIHRNLTAPELVQWALKLEKDTKLSARGALCVLSYAKTGRSPRDKRVVDTDDVHENVDWGSVNVKLSEESFAKVKKRAMDFLNSRDHLFIVDCFAGHDERYRLKVRVITTRPYHALFMYNMLIRPTRQELESFGEPEYTIYNAGEHSADPSVPGVTSTTSVSLNFKTGEEVILGTEFAGEMKKGILTVMFELMPRQGHLCMHASANVGKKGDVTVFFGLSGTGKTTLSADPNRMLIGDDEHVWTDRGVFNIEGGCYAKAIGLNPKTEEEIYNAVRFGAVAENCTLDKVTHEIDFNDESICKNTRVAYPLEHIPGALTHAVAGHPNNVIFLTNDAFGVMPPVARLTPEQAMFWFIMGYTANVPGVEAGSTPVAKPIFSSCFGGPFLVRHATFYGEQLAKKMTEHNARVWLLNTGYAGGRADRGAKRMPLKVTRAVIDAIHDGSLDKEQYCVYPGWGLQIPRGCARVPAQLLDPRKAWKDVKAFNETTKELVAMFQASFQKRFAAKASEALKSAVPKYVETAHL val_MD_idx007925 val +3',5'-cyclic amp CC(=O)c1ccc(N)cc1 MRTYNTTLASLECDDETLRAHLQGADIPTLLLTVAHLTGDLNVLKPAWKPVVAMGVAHSGMTPEVEAEVREDCLQKLLAFRDSGLPVPARPSSEQLHALGTWLMGPVIEPYLPLVAEELVTAEEDPRAPRWHKDHVAAGREFKVVIIGAGVSGMIAALRFKQAGVPFVVYEKGTDVGGTWRENTYPGCRIDINSFFYSFSFARSTWDDCFAPGPQVFSYMQAVARDKGLYDHIQFNTEVTDAHWDEDRQRWQLLCRDSAGQTRVDSNVVVFAVGQLNRPMIPAIPGKETFQGPAFHSAQWDHNVDWSGKRVAVIGTGASAAQFIPQLAKTAADLKVFARTTNWLLPTPDLHEKISDSCKWLLANLPNYSLWYRATKVMPQSVGFLEDVVVDVDYPPTEVAVSARNDQLRRDICAWMEPQFADRPDLRNVLIPDSPVGSKRIIRDNGTWISTLKRDNVSMIRQPIEAIRPTGICCIDGTVHEFDLIVYGTGFHASKFLMPINITGRDGLALREVWKDDDARAYMGMTVPGFPNMFCMYGPNTGLVVYSTIIQFSEFTATYIVDAVRLLLEGGHQSMEIKAQVFESYNQRVDQANGLRAWGFSRVNSWYKNSKGRVTQNFPFNAVEFWHRTHEVQATDYCLS val_WT_idx006811 val +mg2+ [Zn+2] MEGQGCCGGGGGKTEMIPTEEALRIVFGVSKRLPPVIVSLYEALGKVLAEDIRAPDPLPPYPASVKDGYAVVASDGPGEYPVITESRAGNDGLGVTVTPGTVAYVTTGGPIPDGADAVVQVEDTKVIGDVSTESKRVKILIQTKKGTDIRRVGCDIEKDATVLTTGERIGASEIGLLATAGVTMVKVYPMPIVAILSTGDELVEPTAGTLGRGQIRDSNRAMLVAAVMQQQCKVVDLGIVRDDRKELEKVLDEAVSSGVDIILTSGGVSMGDRDFVKPLLEEKGKVYFSKVLMKPGKPLTFAEIRAKPTESMLGKTVLAFGLPGNPVSCLVCFNIFVVPTIRQLAGWTSPHPLRVRLRLQEPIKSDPIRPEFHRAIIKWKDNDGSGTPGFVAESTGHQMSSRLLSMRSANALLELPATGNVLSAGSSVSAIIVSDISAFSIDKKASLSEPGSIRKEKKYDEVPGPEYKVAILTVSDTVSAGAGPDRSGPRAVSVVDSSSEKLGGAKVVATAVVPDEVERIKDILQKWSDVDEMDLILTLGGTGFTPRDVTPEATKKVIERETPGLLFVMMQESLKITPFAMLSRSAAGIRGSTLIINMPGNPNAVAECMEALLPALKHALKQIKGDKREKHPKHIPHAEATLPTDTWDQSYKSAYETGEKKEEAGCSCTH val_WT_idx002140 val +feruloyl-coa COc1cc(C=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)O)ccc1O MPAAAPAPTAANTTSSGSGQTVCVTGAGGFIASWIVKLLLERGYTVRGTVRNPDDSKNSHLKELEGAEERLTLHKVGLLDLESVKAVINGCDGIIHTASPVTDNPEEMVEPAVNGAKNVIIAAAEAKVRRVVFTSSIGAVYMDPSRNIDEVVDESCWSNLEYCKNTKNWYCYGKAVAEQAAWDEAKARGVDLVVVNPVLVLGPLLQSTMNASTIHILKYLTGSAKTYANATQAYVHVKDVALAHVLVYEIPSASGRYLCSESSLHRGELVEILAKYFPEYPIPTKCSDEKNPRAKAYTFSNKRLKDLGLEFTPVHQCLYDTVKSLQDKGHLPLPTK val_MD_idx004044 val +nadp+ Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)C=O)[C@@H](O)[C@H]1O MGRVYYGGVERTYLYRGRILNLALEGRYEIVEHKPAVAVIALREGRMLFVRAMRPAVGLAPLEIPAGLIEPGEDPLEAARRELAEETGLSGDLTYLFSYFVSPGFTDEKTHVFLAENLKEVEAHPDEDEAIEVVWMRPEEALERHQRGEVEFSATGLVGVLYYHAFLRGR val_MD_idx001970 val +l-phenylalanine O=C(O)c1ccc(O)c(O)c1 MGSEALVHVLLVSFPGQGHVNPLLRLGKRLASKGLLVTFTTPESIGKAMRKASNIGEELSPVGDGFIRFEFFEDGWDEDETRRQDLDQYLPQLEKVGKVLIPEMIRRNAEQGRPISCLINNPFIPWVSDVADSLGLPSAMLWVQSCACFTSYYYYYHGLVPFPSETAMEIDVQLPCMPLLKHDEVPSFLYPTTPYPFLRRAIMGQYKNLDKPFCILMDTFQELEHEIIEYMSKISPIKTVGPLFKNPKAPNATVKGDFMKADDCVGWLDSKPASSIVYVSFGSVVYLKQDQWDEIAYGLLNSGVNFLWVMKPPHKDSGYEVLKMPEGFLEKAGDRGKVVQWSPQEQVLAHPSVACFVTHCGWNSTMEALTSGMPVVAFPQWGDQVTDAKYLVDVFKVGVRMCRGEAENKLITRDVVEQCLREATSGPKAEEMKQNAKKWSAAAEAAVAEGGSSDRNIQAFVDEVKRRSLEVLAASGKSTANGGADLANKVAGNGVAELGEPKVNGELKVVS val_WT_idx008650 val +2-phosphonoacetaldehyde O=P(O)(O)OC1C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C(OP(=O)(O)O)C1OP(=O)(O)O MNHSKTLLLTAAAGLMLTCGAVSSQAKHKLSDPYHFTVNAAAETEPVDTAGDAADAPAIWLDPKNPQNSKLITTNKKSGLAVYSLEGKMLHSYHTGKLNNVDIRYDFPLNGKKVDIAAASNRSEGKNTIEIYAIDGKNGTLQSITDPNRPIASAIDEVYGFSLYHSQKTGKYYAMVTGKEGEFEQYELNADKNGYISGKKVRAFKMNSQTEGMAADDEYGSLYIAEEDEAIWKFSAEPDGGSNGTVIDRADGRHLTPDIEGLTIYYAADGKGYLLASSQGNSSYAIYERQGQNKYVADFQITDGPETDGTSDTDGIDVLGFGLGPEYPFGLFVAQDGENIDHGQKANQNFKMVPWERIADKIGFHPQVNKQVDPRKMTDRSGK val_MD_idx006839 val +nadph CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(=N)[nH]1 MKNTLLKLGVCVSLLGITPFVSTISSVQAERTVEHKVIKNETGTISISQLNKNVWVHTELGYFSGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFKKRVTDVIITHAHADRIGGMKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQSVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYQILAGGCLVKSASSKDLGNVADAYVNEWSTSIENVLKRYGNINLVVPGHGEVGDRGLLLHTLDLLK val_WT_idx003539 val +cis-benzene dihydrodiol O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MTNPSNSNLQALREELCTPGLDQGHLFEGWPETVDECNERQIALLTDLYMFSNMYPGGVAQYIRNGHELLARESEEVDFAALEMPPLIFEAPSLHRRTAERTALENAGTAMLCKTVFVLVAGGLGERLGYSSIKVSLPVETATNTTYLAYYLRWAQRVGGKEVPFVIMTSDDTHDRTLQLLRELQLEVPNLHVLKQGQVFCFADSAAHLALDETGKLLRKPHGHGDVHSLIYNATVKRDVVPDSGDGTATAQPLVNDWLAAGYESIVFIQDTNAGATITIPISLALSAEHSLDMNFTCIPRVPKEPIGLLCRTKKNSGDPWLVANVEYNVFAEVSRALNKDGGDEVSDPTGFSPFPGSVNTLVFKLSSYVDRLRESHGIVPEFINPKYSDETRRSFKKPARIESLMQDIALLFSEDDYRVGGTVFERFSYQPVKNSLEEAAGLVAQGNGAYCAATGEAAFYELQRRRLKAIGLPLFYSSQPEVTVAKDAFGVRLFPIIVLDTMCASSGSLDDLARVFPTPEKVHIDQHSTLIVEGRVIIESLELYGALTIRGPTDSMALPHVVRNAVVRNAGWSVHAILSLCAGRDSRLSEVDRIRGFVLKKTAMAVMDCNTKGESEAGAPSGAADPAKL val_WT_idx010137 val +carbenicillin N#Cc1ccccc1 MVEYTNTFKVAAVQAQPVWFDAAKTVDKTVSIIAEAARNGCELVAFPEVFIPGYPYHIWVDSPLAGMAKFAVRYHENSLTMDSPHVQRLLDAARDHNIAVVVGISERDGGSLYMTQLVIDADGQLVARRRKLKPTHVERSVVGEGNGSDISVYDMPFARLGALNCWEHFQTLTKYAMYSMHEQVHVASWPGMSLYQPEVPAFGVDAQLTATRMYALEGQTFVVCTTQVVTPEAHEFFCDNDEQRKLIGRGGGFARIIGPDGRDLATPLAEDEEGILYADIDLSAITLAKQAADPVGHYSRPDVLSLNFNQRHTTPVNTAISTIHATHTLVPQSGALDGVRELNGADEQRALPSTHSDETDRATASI val_MD_idx007548 val +co2 O=C([O-])C(=O)[O-] MKKQNDIPQPIRGDKGATVKIPRNIERDRQNPDMLVPPETDHGTVSNMKFSFSDTHNRLEKGGYAREVTVRELPISENLASVNMRLKPGAIRELHWHKEAEWAYMIYGSARVTIVDEKGRSFIDDVGEGDLWYFPSGLPHSIQALEEGAEFLLVFDDGSFSENSTFQLTDWLAHTPKEVIAANFGVTKEEISNLPGKEKYIFENQLPGSLKDDIVEGPNGEVPYPFTYRLLEQEPIESEGGKVYIADSTNFKVSKTIASALVTVEPGAMRELHWHPNTHAWQYYISGKARMTVFASDGHARTFNYQAGDVGYVPFAMGHYVENIGDEPLVFLEIFKDDHYADVSLNQWLAMLPETFVQAHLDLGKDFTDVLSKEKHPVVKKKCSK val_MD_idx002040 val +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1 MAFPAGFGWAAATAAYQVEGGWDADGKGPCVWDTFTHQGGERVFKNQTGDVACGSYTLWEEDLKCIKQLGLTHYRFSLSWSRLLPDGTTGFINQKGIDYYNKIIDDLLKNGVTPIVTLYHFDLPQTLEDQGGWLSEAIIESFDKYAQFCFSTFGDRVKQWITINEANVLSVMSYDLGMFPPGIPHFGTGGYQAAHNLIKAHARSWHSYDSLFRKKQKGMVSLSLFAVWLEPADPNSVSDQEAAKRAITFHLDLFAKPIFIDGDYPEVVKSQIASMSQKQGYPSSRLPEFTEEEKKMIKGTADFFAVQYYTTRLIKYQENKKGELGILQDAEIEFFPDPSWKNVDWIYVVPWGVCKLLKYIKDTYNNPVIYITENGFPQSDPAPLDDTQRWEYFRQTFQELFKAIQLDKVNLQVYCAWSLLDNFEWNQGYSSRFGLFHVDFEDPARPRVPYTSAKEYAKIIRNNGLEAHL val_WT_idx003228 val +nh3 N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAIRRAQTLLCLSKFKTNFVSGSLHRFSSSSQNSNQFQNVGFIGLGNMGFRMVNNLIRAGYKVTVHDINRDVMKMFTEMGVSSRETPYEVAQDSEVVITMLPSSSHVMDVYTGTNGLLLGENDIRPALFIDSSTIDPQTTRKISLAVSNCNLKEKRDNWEKPVMLDAPVSGGVLAAEAGTLTFMVGGPEDAYLAARPILQSMGRTSIYCGGSGNGSAAKICNNLAMAVSMLGTSEALALGQSLGISASTLTEVLNTSSGRCWSSDAYNPVPGVMKGVPSSRDYNGGFASKLMAKDLNLAAASAEEVGHKSPLISKAQEIYKKMCEEGHETKDFSCVFRHFYNGKDEV val_WT_idx005555 val +cefuroxime Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2OC(O)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O MESQEPTESSQNGKQYIISEELISEGKWVKLEKTTYMDPTGKTRTWESVKRTTRKEQTADGVAVIPVLQRTLHYECIVLVKQFRPPMGGYCIEFPAGLIDDGETPEAAALQELEEETGYKGDIAECSPAVCMDPGLSNCTIHIVTVTINGDDAENARPKPKPGDGEFVEVISLPKNDLLQRLDALVAEEHLTVDARVYSYALALKHANAKPFEVPFLKF val_MD_idx007602 val +(e,e)-geranyllinalool Cc1onc(-c2ccccc2)c1C(O)=N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O MRIVRALVAAALVAAVSAGCSTSPDAAEEAFATTEPPALKTIDPAHLQSIVADTAKSLDVPGALVLLQTPQGRFAAGVGTTELGTQTPPRPDTHFRIASNTKTMTAAVIMLLAQDGKLSLDDPVAKYVPGVPNADAITLIDLLRMRSGLYCYTNDSEFAATLDSDPAKTWTPQEVLDIAFDHPSTVAPDTAYEYCNTNYALLGVVAEQVGGAPLAEQFQQRLFGPLGMRNTLLPSPAEASEIPAPYSHGYMYGETLYAMVDETYPAAITDAARAGTLKPNDYTHQNSSYATAAGGAISTADDLATWIRALVGGKVLDSEHQQQFLDSLLPEDPDNPDGGQSYGYGISFQRFGPEAAMYYHGGEMPGFNSFMGYDPDNDVALVIWTNLTLSPDNKTTANAMLPVVLKEIYSDLSF val_WT_idx011820 val +nadph N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPGRKPIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNSHSYCFEILERR val_MD_idx000859 val +phosphoenolpyruvate CN[C@@H](C)[C@@H](O)c1ccccc1 MINMRNRVAIVTGGAMGMGNGCARKLAEAGAKVYLIDRSNLVAAAAQDMREAGLNANHVQVDITDQESLTSAYDGIAAESGRLDVLVNAAGVGDSRMFLDVDDAHYKKVIDVNVRGTWNSCRAAVPHMLSNKHGRIINFGSISGPIVADPGWTVYALSKGAIFGFTKALASEFAGQNILVNAILPGSMDTPMMRAAAADTNPADPQSVIDEIAAAVPLKRLGTIDDAGNLALFLASDLASYLTGQAIVLDGAFTLAEYQSGGLEAPAETPALVN val_WT_idx005798 val +nadh CCOc1ccc2c(C(F)(F)F)cc(=O)oc2c1 MELSVLLFLALLTGLLLLLVQRHPNTHDRLPPGPRPLPLLGNLLQMDRRGLLKSFLRFREKYGDVFTVHLGPRPVVMLCGVEAIREALVDKAEAFSGRGKIAMVDPFFRGYGVIFANGNRWKVLRRFSVTTMRDFGMGKRSVEERIQEEAQCLIEELRKSKGALMDATFLFQSITANIICSIVFGKRFHYQDQEFLKMLNLFYQTFSLISSVFGQLFELFSGFLKYFPGAHRQVYKNLQEINAYIGHSVEKHRETLDPSAPKDLIDTYLLHMEKEKSNAHSEFSHQNLNLNTLSLFFAGTETTSTTLRYGFLLMLKYPHVAERVYREIEQVIGPHRPPELHDRAKMPYTEAVIYEIQRFSDLLPMGVPHIVTQHTSFRGYIIPKDTEVFLILSTALHDPHYFEKPDAFNPDHFLDANGALKKTEAFIPFSLGKRICLGEGIARAELFLFFTTILQNFSMASPVAPEDIDLTPQECGVGKIPPTYQIRFLPR val_MD_idx000539 val +isocitrate C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MATAEAQIGVNRNLQKQDLSNLDVSKLTPLSPEVISRQATINIGTIGHVAHGKSTVVKAISGVQTVRFKNELERNITIKLERLSEKKIKNLLTSKQQRQQYEIKQRSMLRHLAELRRHSRFRRLCTKPASSSMPASTSSVDRRTTRRSTSQTSLSPSNSSGYGSVFGCEEHDVDKIPSLNGFAKLKRRRSSCVGAPTPNSKRSKNNMGVIAKRPPKGEYVVERIECVEMDQYQPVFFVKWLGYHDSENTWESLANVADCAEMEKFVERHQQLYETYIAKITTELEKQLEALPLMENITVAEVDAYEPLNLQIDLILLAQYRAAGSRSQREPQKIGERALKSMQIKRAQFVRRKQLADLALFEKRMNHVEKPSPPIRVENNIDLDTIDSNFMYIHDNIIGKDVPKPEAGIVGCKCTEDTEECTASTKCCARFAGELFAYERSTRRLRLRPGSAIYECNSRCSCDSSCSNRLVQHGRQVPLVLFKTANGSGWGVRAATALRKGEFVCEYIGEIITSDEANERGKAYDDNGRTYLFDLDYNTAQDSEYTIDAANYGNISHFINHSCDPNLAVFPCWIEHLNVALPHLVFFTLRPIKAGEELSFDYIRADNEDVPYENLSTAVRVECRCGRDNCRKVLF val_WT_idx002079 val +16-hydroxyhexadecanoic acid COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEESEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDRYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGEFIQVGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPEYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTGAPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEEGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDRHK val_MD_idx000412 val +nad+ OO MGFSPLISCSAMGALILSCLLLQASNSNAQLRPDFYFRTCPSVFNIIGDIIVDELRTDPRIAASLLRLHFHDCFVRGCDASILLDNSTSFRTEKDAAPNANSARGFGVIDRMKTSLERACPRTVSCADVLTIASQISVLLSGGPWWPVPLGRRDSVEAFFDLANTALPSPFFTLAQLKKAFADVGLNRPSDLVALSGGHTFGRAQCQFVTPRLYNFNGTNRPDPTLDPTYLVQLRALCPQNGNGTVLVNFDVVTPNTFDRQYYTNLRNGKGLIQSDQELFSTPGADTIPLVNLYSSNTFAFFGAFVDAMIRMGNLRPLTGTQGEIRQNCRVVNSRIRGMENDDGVVSSI val_WT_idx001188 val +cephalothin C=CC1=C(C)C(/C=c2\[nH]/c(=C\c3[nH]c(/C=C4\N=C(O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)=NC1=O MSENFAVATPVRVGIVGTGYAAQRRAEVFRGDRRSQLVSFWGNSEANTAKFADTFGVRPQQSWQALINDPEIDLVLIATINQLHGAIAEAALQAGKHVVLEYPLALTYAMGKKLQQLAREKGKLLHVEHIELLGGVHQAIRQNLGKIGEVFYARYSTIMGQNPAPQRWTYHHQQFGFPLVAALSRISRFTDLFGTVQQVDAQCRFWDQPNPEYFRACLATAYLQFNNGLKAEVIYGKGEVFHQNERIFTLHGDRGTLIFVGETGRLIQGQTETEITVGSRRGLFRQDTEAVLDYLTTGKPLYVDLEASLYALEVADLCAQACGYKVEN val_WT_idx007356 val +nadph [Mg+2] MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM val_WT_idx000791 val +2-methoxy-1,4-benzoquinone COP(=O)(OC)Oc1ccc([N+](=O)[O-])cc1 MRIPLVGKEPIEAEDMGFTLIHEHLRVFSEAVRYQWPHLYNEDEELRNAVNEVKRAMQFGVKTIVDPTVMGLGRDIRFMEKVVKTTGINLVAGTGIYIYVDLPFYFLNRSIDEIADLFIHDIKEGIQATSNKAGFVKIAADEPGITKDVEKVIRAAAITHKEAKVPIITHSNAHNNTGLEEQRILMEEGVDPGKILIGHLGDTDNTDYIKKIADKGSFIGLDRYGLDLFLPVDKRNETTLKLIKDGYSDRIMISHDYCCTIDWGTARPELKPKLAPRWSMALIFEDTIPFLKKNGVSEEVIDIIFKENPKKFFS val_WT_idx010942 val +oxacillin O=C(O)c1cc(O)nc(=O)n1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O MSKATYKERAATHPSPVAAKLFNIMHEKQTNLCASLDVRTTKELLELVEALGPKICLLKTHVDILTDFSMEGTVKPLKALSAKYNFLLFEDRKFADIGNAVKLQYSAGVYRIAEWADITNAHGVVGPGIVSGLKQAAEEVTKEPRGLLMLAELSCKGSLATGEYTKGTVDIAKSDKDFVIGFIAQRDMGGRDEGYDWLIMTPGVGLDDKGDALGQQYRTVDDVVSTGSDIIIVGRGLFAKGRDAKVEGERYRKAGWEAYLRRCGQQN val_MD_idx007825 val +2-phospho-d-glycerate N[C@H](CO)C(=O)O MSDVLSQYKGCSVRDLPTPNFVINEEKFDKNCTTMLNNVEKLSQECGVPIKFRAHVKTHKTAKGTLKQLGHGLPLAKRTTRAILVSTLKEAEELLNYQDRQCSDYIDDITYSLPCCVPEFIPLLSNLSRRVNNFQVFVDNIEHLENLKNFGRPASGKKWSVFIKVDMGTKRAGLAFDSPEFLSLLKKLTSSEIKEVIEPYGFFAHAGHSYSSTSINDTQNLLMEEVKAVNSAAKVLCSVDPQFDPSKLTLSVGATPTSNSLKLDNKSTLVKFITTQLVSTLEIHCGNYCMYDLQQVATGCVQDHELSGFVLGTVLSSYPSRGELLSNTGVMCLTREASSIKGFGICADLEHVLKSESFSREWYVARVSQEHGILRPIRNWNETTPLKLGSKIAVLPQHACITMGQFPYYFVVNSEGIVNDVWLPFQKW val_MD_idx008394 val +nad+ Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MPFGNTHNKFKLNYKPEEEYPDLSKHNNHMAKVLTLELYKKLRDKETPSGFTVDDVIQTGVDNPGHPFIMTVGCVAGDEESYEVFKELFDPIISDRHGGYKPTDKHKTDLNHENLKGGDDLDPNYVLSSRVRTGRSIKGYTLPPHCSRGERRAVEKLSVEALNSLTGEFKGKYYPLKSMTEKEQQQLIDDHFLFDKPVSPLLLASGMARDWPDARGIWHNDNKSFLVWVNEEDHLRVISMEKGGNMKEVFRRFCVGLQKIEEIFKKAGHPFMWNQHLGYVLTCPCNLGTGLRGGVHVKLAHLSKHPKFEEILTRLRLQKRGTGGVDTAAVGSVFDVSNADRLGSSEVEQVQLVVDGVKLMVEMEKKLEKGQSIDDMIPAQK val_MD_idx001524 val +4-androstene-3,17-dione N=c1nc(O)c2c([nH]1)NCC([C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)=N2 MSTGEAIPRVAVVVFILNGNSILLGRRRSSIGNSTFALPGGHLEFGESFEECAAREVMEETGLKIEKMKLLTVTNNVFKEAPTPSHYVSVSIRAVLVDPSQEPKNMEPEKCEGWDWYDWENLPKPLFWPLEKLFGSGFNPFTHGGGD val_WT_idx012445 val +p-nitrophenyl acetate Oc1c(Br)cc(Br)cc1Br MGFKQDIATIRGDLRTYAQDIFLAFLNKYPDERRYFKNYVGKSDQELKSMAKFGDHTEKVFNLMMEVADRATDCVPLASDANTLVQMKQHSSLTTGNFEKLFVALVEYMRASGQSFDSQSWDRFGKNLVSALSSAGMK val_WT_idx006488 val +nadp+ COC(=O)[C@H]1C(=O)C[C@@H]2CC[C@H]1N2C MERQVPRVLLNSGHEMPVIGFGTAIDPLPEPEQLVSAILHAIEVGYRHFDTASAYMTEEPVGRAISEAMKRGLIKGREELFVTSKLWCADAHRDLIIPALKETLKRLGLDYLDLYLIHFPVRLKKEAVSLEHEIDDFRFEDHELLPFDIKGTWEAMEECSRLGLTKSIGVSNYGTVKISQLLQHATIPPAVNQVEMNVAWQQKKLREFCSKKGIHVTAWSPLAGIGAFWGSTVVIESKTLKEIAAAKGKSVAQVALRWIQDQGASCIVKSMNKDRMKQNLEIFGWKLSDEDGRKIEQIKQSRLYPAKLFINENSPYPSLEALWDGDL val_WT_idx000669 val +menadione C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MGLPPLLSLPSNSAPRSLGRVETPPEVVDFMVSLAEAPRGGRVLEPACAHGPFLRAFREAHGTAYRFVGVEIDPKALDLPPWAEGILADFLLWEPGEAFDLILGNPPYGIVGEASKYPIHVFKAVKDLYKKAFSTWKGKYNLYGAFLEKAVRLLKPGGVLVFVVPATWLVLEDFALLREFLAREGKTSVYYLGEVAPQKKVSAVVIRFQKSGKGLSLWDTQESESGFTPILWAEYPHWEGEIIRFETEETRKLEISGMPLGDLFHIRFAARSPEFKKHPAVRKEPGPGLVPVLTGRNLKPGWVDYEKNHSGLWMPKERAKELRDFYATPHLVVAHTKGTRVVAAWDERAYPWREEFHLLPKEGVRLDPSSLVQWLNSEAMQKHVRTLYRDFVPHLTLRMLERLPVRREYGFHTSPESARNF val_MD_idx001002 val +nad+ O=C([O-])C[C@H](O)C(=O)[O-] MLSRLRVVSTTCTLACRHLHIKEKGKPLMLNPRTNKGMAFTLQERQMLGLQGLLPPKIETQDIQALRFHRNLKKMTSPLEKYIYIMGIQERNEKLFYRILQDDIESLMPIVYTPTVGLACSQYGHIFRRPKGLFISISDRGHVRSIVDNWPENHVKAVVVTDGERILGLGDLGVYGMGIPVGKLCLYTACAGIRPDRCLPVCIDVGTDNIALLKDPFYMGLYQKRDRTQQYDDLIDEFMKAITDRYGRNTLIQFEDFGNHNAFRFLRKYREKYCTFNDDIQGTAAVALAGLLAAQKVISKPISEHKILFLGAGEAALGIANLIVMSMVENGLSEQEAQKKIWMFDKYGLLVKGRKAKIDSYQEPFTHSAPESIPDTFEDAVNILKPSTIIGVAGAGRLFTPDVIRAMASINERPVIFALSNPTAQAECTAEEAYTLTEGRCLFASGSPFGPVKLTDGRVFTPGQGNNVYIFPGVALAVILCNTRHISDSVFLEAAKALTSQLTDEELAQGRLYPPLANIQEVSINIAIKVTEYLYANKMAFRYPEPEDKAKYVKERTWRSEYDSLLPDVYEWPESASSPPVITE val_WT_idx000728 val +2,6-dimethoxyphenol N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MNPLEFHRDNFPGNGKIEVIPKVPVNRETLSLAYTPGVAEPSKAIANGADPDEYTVIPNTVAVVTDGSAILGLGDIGPVAGMPVMEGKAVLFKALAGVDAFPILINTKDVDEIVRTVELISPGFGGINLEDISAPRCFEIEERLRERLDIPVFHDDQHGTAVVTLAGLINALKLVGKKFSEIKVAISGAGAAGIAIAKILHSVGVKEIVTVDRKGIIHEGGEDLNPYRREVAEYNVHGIEGGLKEAMEGADVFIGVSAGGIVTPDMVRAMADDAIVFAMANPIPEIMPEEAKRAGARIVATGRSDFPNQVNNVLGFPGIFRGALDVKAEDITPSMKLAAAEAIASVVSDDELGEDYIIPSPLHPDVFPKEARAVAEVAMKEGVAGRKVSGEWVEEHTRRLREFYSAFIEPLNEKRKTFSGRGSSP val_MD_idx003003 val +atp Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTKCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV val_MD_idx006246 val +lys-gly-gly N=c1nc(O)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2[nH]1 MAKNVVLDHDGNLDDFVAMVLLASNTEKVRLIGALCTDADCFVENGFNVTGKIMCLMHNNMNLPLFPIGKSAATAVNPFPKEWRCLAKNMDDMPILNIPENVELWDKIKAENEKYEGQQLLADLVMNSEEKVTICVTGPLSNVAWCIDKYGEKFTSKVEECVIMGGAVDVRGNVFLPSTDGTAEWNIYWDPASAKTVFGCPGLRRIMFSLDSTNTVPVRSPYVQRFGEQTNFLLSILVGTMWAMCTPCELLRDGDGYYAWDALTAAYVVDQKVANVDPVPIDVVVDKQPNEGATVRTDAEKYPLTFVARNPEAEFFLDMLLRSARAC val_MD_idx007103 val +vinorine N[C@@H](CS)C(=O)O MTAQDITTTLLHPKGDHVLHSHAYPIFQTSTFCFDSTQQGADLFMGKGEGHIYSRLGNPTVEQFEEMVCSIEGAAGSAAFGSGMGAISSSTLAFLQKGDHLIAGDTLYGCTVSLFTHWLPRFGIEVDLIDTSDVEKVKAAWKPNTKMVYLESPANPTCKVSDIKGIAVVCHERGARLVVDATFTSPCFLKPLELGADIALHSVSKYINGHGDVIGGVSSAKTAEDIATIKFYRKDAGSLMAPMDAFLCARGMKTLPIRMQIHMENGLKVAKFLEQHEKIVKVNHPGLESFPGHDIAKKQMTGYGSTFSFEMKSFEAAKKLMEHLKVCTLAVSLGCVDTLIEHPASMTHAAVPENIMRKQGITPELVRISVGIENVDDIIADLKQALELW val_WT_idx013273 val +nad+ Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MLSRLRVVSTTCTLACRHLHIKEKGKPLMLNPRTNKGMAFTLQERQMLGLQGLLPPKIETQDIQALRFHRNLKKMTSPLEKYIYIMGIQERNEKLFYRILQDDIESLMPIVYTPTVGLACSQYGHIFRRPKGLFISISDRGHVRSIVDNWPENHVKAVVVTDGERILGLGDLGVYGMGIPVGKLCLYTACAGIRPDRCLPVCIDVGTDNIALLKDPFYMGLYQKRDRTQQYDDLIDEFMKAITDRYGRNTLIQFEDFGNHNAFRFLRKYREKYCTFNDDIQGTAAVALAGLLAAQKVISKPISEHKILFLGAGAAALGIANLIVMSMVENGLSEQEAQKKIWMFDKYGLLVKGRKAKIDSYQEPFTHSAPESIPDTFEDAVNILKPSTIIGVAGAGRLFTPDVIRAMASINERPVIFALSNPTAQAECTAEEAYTLTEGRCLFASGSPFGPVKLTDGRVFTPGQGNNVYIFPGVALAVILCNTRHISDSVFLEAAKALTSQLTDEELAQGRLYPPLANIQEVSINIAIKVTEYLYANKMAFRYPEPEDKAKYVKERTWRSEYDSLLPDVYEWPESASSPPVITE val_MD_idx000188 val +2-oxohexanoate N[C@@H](CCC(=O)O)C(=O)O MDNRPIGVMDSGLGGLSVVRVIQQKLPNEEVIFVGDQGHFPYGTKDQAEVRQLALSIGAFLLKHDVKMMVVACNTATAAALPALQAALPIPVIGVIEPGARAALAQDKKGPIGVIATTATTTAGAYPATIERLAPGTPVIAKATQPMVEIVEHGQTGTAKAQEVVSEQLMTFKEHPVKTLIMGCTHFPFLAPEISKAVGPTVALVDPAKETVATAKSWLEQHQAMGNHAHPNYHLYSTGNLPDLRAGVNKWLLSGHFDLGTAQIEEGD val_WT_idx004303 val +inosine CCC(=O)[O-] MTGSTIYDQHLDRTPANFTPLSPLSYIERTAAVYPDYPSVVYGDRRYTWAETYTRCRRLASALAGRGLGKGDTVSIIAANIPEMYEAHFGVPMAGAVLNAINTRLDAPIIAFILSHAEARVLIVDPEFSEVVRDALAQIDRPDLLVVDIEDPSFAGGAPVGTLSYDALLAEGDPDFDWSLPGDEWDAIALNYTSGTTGNPKGVVYHHRGAALNATSNILTWGMPQHAVYLWTLPMFHCNGWCFPWTMAANAGVSVCLRAVRDEPIYRAFREEKVTHFCGAPIVLNMLANAPDHMKDFDHQIKVMTAGAPPPAAVIEKMEAMGVDVTHVYGLTETYGPSVVCAWKEEWDGRPGAERAALKVRQGVRYVALSGLMVADPETLEPVPADGETMGEIFMQGNIVMKGYLKNPDATDRAFRGGWFASGDLGVMHPDGYIALKDRSKDIIISGGENISSVEVEDVLYKHPAVMEAAVVARPDEKWGETPCAFVELKPGQSVEAADLIAHCRANMAHFKAPKTVVFGELPKTSTGKIQKFLLRERARAL val_WT_idx013993 val +heptanol O=C[C@H](O)COP(=O)(O)O MAKLKEPIIAINFKTYIEATGKRALEIAKAAEKVYKETGVTIVVAPQLVDLRMIAESVEIPVFAQHIDPIKPGSHTGHVLPEAVKEAGAVGTLLNHSENRMILADLEAAIRRAEEVGLMTMVCSNNPAVSAAVAALNPDYVAVEPPELIGTGIPVSKAKPEVITNTVELVKKVNPEVKVLCGAGISTGEDVKKAIELGTVGVLLASGVTKAKDPEKAIWDLVSGIIKE val_WT_idx013552 val +glutaral COc1cc(C=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)O)ccc1O MPAAAPAPTAANTTSSGSGQTVCVTGAGGFIASWIVKLLLERGYTVRGTVRNPDDSKNSHLKELEGAEERLTLHKVDLLDLESVKAVINGCDGIIHTASPVTDNPEEMVEPAVNGAKNVIIAAAEAKVRRVVFTSSIGAVYMDPSRNIDEVVDESCWSNLEYCKNTKNWYCYGKAVAEQAAWDEAKARGVDLVVVNPVLVLGPLLQSTMNASTILILKYLTGSAKTYANATQAYVHVKDVALAHVLVYEIPSASGRYLCSESSLHRGELVEILAKYFPEYPIPTKCSDEKNPRAKAYTFSNKRLKDLGLEFTPVHQCLYDTVKSLQDKGHLPLPTK val_MD_idx004039 val +o2 O=C=O MSPQTETKASVGFKAGVKEYKLTYYTPEYQTKDTDILAAFRVTPQPGVPPEEAGAAVAAESSTGTWTTVWTDGLTSLDRYKGRCYRIERVVGEKDQYIAYVAYPLDLFEEGSVTNMFTSIVGNVFGFKALRALRLEDLRIPPAYVKTFQGPPHGIQVERDKLNKYGRPLLGCTIKPKLGLSAKNYGRAVYECLRGGLDFTKDDENVNSQPFMRWRDRFLFCAEALYKAQAETGEIKGHYLNATAGTCEEMIKRAVFARELGVPIVMHDYLTGGFTANTSLAHYCRDNGLLLHIHRAMHAVIDRQKNHGIHFRVLAKALRMSGGDHIHSGTVVGKLEGERDITLGFVDLLRDDFVEQDRSRGIYFTQDWVSLPGVLPEASGGIHVWHMPALTEIFGDDSVLQFGGGTLGHPWGNAPGAVANRVALEACVKARNEGRDLAQEGNEIIREACKWSPELAAACEVWK val_WT_idx012676 val +nadh CC1=CC(=O)c2ccccc2C1=O MSSGIHVALVTGGNKGIGLAIVRDLCRLFSGDVVLTARDVTRGQAAVQQLQAEGLSPRFHQLDIDDLQSIRALRDFLRKEYGGLDVLVNNAGIAFKVADPTPFHIQAEVTMKTNFFGTRDVCTELLPLIKPQGRVVNVSSIMSVRALKSCSPELQQKFRSETITEEELVGLMNKFVEDTKKGVHQKEGWPSSAYGVTKIGVTVLSRIHARKLSEQRKGDKILLNACSPGWVRTDMAGPKATKSPEEGAETPVYLALLPPDAEGPHGQFVSEKRVEQW val_MD_idx000049 val +glycerone phosphate Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O MSKVKVGIIGGSGFDDPNLFKKVGVRQVTTPFGKPSDTLVEGFVGDVACVVLPRHGKGHLIPPSEVNYRANVWALKDLGCTHILATNACGSLQEDLVPGDFVVLNQFMDKTWGRENTFYGSKPDSLKGVLHMPMAEPFCERTRQILIQAARNKSINVYDKKTMDKSACIHPCVHAEGSAVTINGPRFSTRCESFIHKAMGLDIVNMTLVPEVSLAREAGLSYASIAIVTDFDCWKSEEEHVCVDMVLEQFRKSVVHVREILLEAVALIGAEDWTKTIEANKALVMSSRQDLLHQGSNDK val_WT_idx008969 val +h2o2 OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MYKDLEGKVVVITGSSTGLGKSMAIRFATEKAKVVVNYRSKEDEANSVLEEIKKVGGEAIAVKGDVTVESDVINLVQSAIKEFGKLDVMINNAGLENPVSSHEMSLSDWNKVIDTNLTGAFLGSREAIKYFVENDIKGTVINMSSVHEKIPWPLFVHYAASKGGMKLMTETLALEYAPKGIRVNNIGPGAINTPINAEKFADPEQRADVESMIPMGYIGEPEEIAAVAAWLASSEASYVTGITLFADGGMTLYPSFQAGRG val_MD_idx003076 val +2,6-dimethoxyphenol C[C@H](O)[C@H]1CC[C@H]2[C@@H]3CC[C@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C MDLKHHYLELNDGHFIPILGFGTYAPEEVPKSMAREATKLAIEAGFRHIDSAYLYQNEKEIGLAIQSKIADGTVKREDIFYTSKLWCTFHLPEMVQPTLERCLKEVQLDYVDLYLIHFPIPLKPGEETIPRDEHGNLLYDTVDICDTWEAMEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYLNQSKMLNFCKSNNIALVAYSALGAQRDTWMDQSAPVLLEDPVLCALAKKYKRSPAQIALRYQLQRGVVVLAKSFNEKRIKENIQVFDFQLTSEDMKTIDGLNRNLRYNAGSYFDGHPNHPFSDEY val_MD_idx002946 val +4-nitroacetophenone CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O MNLEKINELTAQDMAGVNAAILEQLNSDVQLINQLGYYIVSGGGKRIRPMIAVLAARAVGYEGNAHVTIAALIEFIHTATLLHDAVVDESDMRRGKATANAAFGNAASVLVGDFIYTRAFQMMTSLGSLKVLEVMSEAVNVIAEGEVLQLMNVNDPDITEENYMRVIYSKTARLFEAAAQCSGILAGCTPEEEKGLQDYGRYLGTAFQLIDDLLDYNADGEQLGKNVGDDLNEGKPTLPLLHAMHHGTPEQAQMIRTAIEQGNGRHLLEPVLEAMNACGSLEWTRQRAEEEADKAIAALQVLPDTPWREALIGLAHIAVQRDR val_MD_idx001262 val +cefuroxime O=C(O)[C@@H]1CC(O)=NC(O)=N1 MRAATFSIRRARRTLQTSSFSSAASSSSGFHTAAYVAVGGGAAAAVVAAYNGVVPHEWVIRQLAEPMMPVVRMFEPETAHKIAVQCARFGLTPKDPETDPELLHVQVLGLEFTNPLGIAAGFDKDGEAMEGMLDMGFGCVEIGSVTPKAQPGNPTPRVFRLPEDRGVINRYGFNSKGLEHVGARLERYVSSRVNRQDDGHRAGVLGVNLGKNKLTEDAAADYVQGVHALGKYADYLVVNVSSPNTPGLRTLQGKIQLQKLLEHVLKARDEVADTEKRTISLLVKIAPDLTEDDKQDIADVALALKLDGLVVSNTTLSRPDTLKGAAKGETGGLSGFPVRDMSTKVLGDMYKLTKGKIPLIGVGGVSTGQDAYDKIRAGASLVQMYSCLIYESPLAVPRAKKELAALLSRDGYKSVIDAVGAAHK val_WT_idx007442 val +1-methylnicotinamide C=CC[N+](C)(C)c1ccc(CCC(=O)CCc2ccc([N+](C)(C)CC=C)cc2)cc1 MRPPQCLLHTPSLASPLLLLLLWLLGGGVGAEGREDAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPGGTGGNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLSDTPEALINAGDFHGLQVLVGVVKDEGSYFLVYGAPGFSKDNESLISRAEFLAGVRVGVPQVSDLAAEAVVLHYTDWLHPEDPARLREALSDVVGDHNVVCPVAQLAGRLAAQGARVYAYVFEHRASTLSWPLWMGVPHGYEIEFIFGIPLDPSRNYTAEEKIFAQRLMRYWANFARTGDPNEPRDPKAPQWPPYTAGAQQYVSLDLRPLEVRRGLRAQACAFWNRFLPKLLSATDTLDEAERQWKAEFHRWSSYMVHWKNQFDHYSKQDRCSDL val_WT_idx002977 val +alpha-d-lactose O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO MKSLVVVVLLLAVGLGAGQNNKGWWKNAVFYQIYPRSFMDSNNDGIGDLQGIKDKLSHFTESGITAIWLSPIYRSPMVDFGYDISDFKDIDPIFGTTEDLQDLTAEAKKRNLKVILDLVPNHTSDEHNWFQLSVNKTGKYKDYYVWVDPKNGTDPFEKRYPNNWLSVFNGTGWTFNEIRQQFYFHQFYKKQPDLNYRNPEVRKEMKSVMEFWLNNGIDGFRIDAIPHIYEVENISLNEPPIGQNLNLSLHASLNHIYTKDQPETYDLVREWRNFVDEYAKNNNRDEIVLLTEAYTSLNNTLRYYQYGANVPFNFKFITDANSSSTPEQFKTIIDNWVQGTPQNDVPNWVKGNHDRVRVSTRYPGRADHMIMLEMILPGVAVTYYGEEIGMEDNTTIYKYDVRDGCRTPFQWDNSINAGFSKVNESTLEKEWLPVHSSYKNGLNLEQEKKDNISHYHLYTNLTALRKRDVLKEGKLVTEILNKNVLAIVRQNEKEAVSLLINFSKNNTVVNISKLVDEGNNKIYTSSINSKLTANELVNPMAIDIPGDSSVIITSGATIVNYSIMTFLFVVFISFFQR val_WT_idx011101 val +imp N[C@@H](Cc1ccccc1)C(=O)O MLLAQRRLISLGCRSKPIKTIYSSSKVLGLCTSAKMALKFKNAKRIEGLDSNVWVEFTKLAADPSVVNLGQGFPDISPPSYVKEELSKAAFIDNMNQYTRGFGHPALVKALSCLYGKIYQRQIDPNEEILVAVGAYGSLFNSIQGLVDPGDEVIIMVPFYDCYEPMVRMAGAVPVFIPLRSKPTDGMKWTSSDWTFDPRELESKFSSKTKAIILNTPHNPLGKVYTRQELQVIADLCVKHDTLCISDEVYEWLVYTGHTHVKIATLPGMWERTITIGSAGKTFSVTGWKLGWSIGPAHLIKHLQTVQQNSFYTCATPLQAALAEAFWIDIKRMDDPECYFNSLPKELEVKRDRMVRLLNSVGLKPIVPDGGYFIIADVSSLGADLSDMNSDEPYDYKFVKWMTKHKKLTAIPVSAFCDSKSKPHFEKLVRFCFIKKDSTLDAAEEIFRAWNSQKS val_WT_idx009461 val +cephaloridine [NH4+] MDKLRVAVVGYGNVGRYALEAVQAAPDMELVGVVRRKVLAATPPELTGVRVVTDISQLEGVQGALLCVPTRSVPEYAEAMLRRGIHTVDSYDIHGDLADLRRRLDPVAREHGAAAVISAGWDPGTDSIIRALLEFMAPKGITYTNFGPGMSMGHSVAVKAIPGVRDALSMTIPAGMGVHKRAVYVELEPGADFAEVERAIKTDPYFVRDETRVTQVESVSALMDVGHGVVMERKGVSGATHNQLFRFEMRINNPALTAQVMVAALRAAARQKPGCYTMIEIPVIDYLPGDREAWIRKLV val_WT_idx007501 val +5-fluorotryptophan N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MYRLLNKTAVITGGNSGIGLATAKRFVAEGAYVFIVDRRRKELEQAAAEIGRNVTAVKADVTKLEDLDRLYAIVREQRGSIDVLFANSGAIEQKTLEEITPEHYDRTFDVNVRGLIFTVQKALPLLRDGGSVILTSSVAGVLGLQAHDTYSAAKAAVRSLARTWTTELKGRSIRVNAVSPGAIDTPIIENQVSTQEEADELRAKFAAATPLGRVGRPEELAAAVLFLASDDSSYVAGIELFVDGGLTQV val_MD_idx003250 val +3-phospho-d-glycerate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MAALRQPQVAELLAEARRAFREEFGAEPELAVSAPGRVNLIGEHTDYNQGLVLPMALELMTVLVGSPRKDGLVSLLTTSEGADEPQRLQFPLPTAQRSLEPGTPRWANYVKGVIQYYPAAPLPGFSAVVVSSVPLGGGLSSSASLEVATYTFLQQLCPDSGTIAARAQVCQQAEHSFAGMPCGIMDQFISLMGQKGHALLIDCRSLETSLVPLSDPKLAVLITNSNVRHSLASSEYPVRRRQCEEVARALGKESLREVQLEELEAARELVSKEGFRRARHVVGEIRRTAQAAAALRRGDYRAFGRLMVESHRSLRDDYEVSCPELDQLVEAALAVPGVYGSRMTGGGFGGCTVTLLEASAAPHAMRHIQEHYGGTATFYLSQAADGAKVLCL val_MD_idx006140 val +s-adenosyl 3-(methylthio)propylamine Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MLDKIVIANRGEIALRILRACKELGIKTVAVHSSADRDLKHVLLADETVCIGPAPSVKSYLNIPAIISAAEITGAVAIHPGYGFLSENANFAEQVERSGFIFIGPKAETIRLMGDKVSAIAAMKKAGVPCVPGSDGPLGDDMDKNRAIAKRIGYPVIIKASGGGGGRGMRVVRGDAELAQSISMTRAEAKAAFSNDMVYMEKYLENPRHVEIQVLADGQGNAIYLAERDCSMQRRHQKVVEEAPAPGITPELRRYIGERCAKACVDIGYRGAGTFEFLFENGEFYFIEMNTRIQVEHPVTEMITGVDLIKEQLRIAAGQPLSIKQEEVHVRGHAVECRINAEDPNTFLPSPGKITRFHAPGGFGVRWESHIYAGYTVPPYYDSMIGKLICYGENRDVAIARMKNALQELIIDGIKTNVDLQIRIMNDENFQHGGTNIHYLEKKLGLQEK val_WT_idx014122 val +p65 Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MLRSSLLPFSYLYEKIINFRNTLYDKGFLKIKKLPVPVISVGNLSVGGSGKTSFVMYLADLLKDKRVCILSRGYKRKSKGTLIVSEYGNLKVSWEEAGDAPYLMAKLLPHVSVVASEDRYKGGLLALEKLSPEVFILDDGFQHRKLHRDLNILLLKKKDLKDRLLPAGNLREPLKEIRRADALVLTYQEVEPFEFFTGKPTFKMFREFCCLLNSDFEEVPFDILKEREVIAFSGLGDNGQFRKVLKNLGIKVKEFMSFPDHYDYSDFTPEEGEIYLTTPKDLIKLQGYENVFALNFKVKLEREEKLKKLIYRIFY val_MD_idx005891 val +malondialdehyde O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)CO MAHRFPALTQEQKKELSEIAQSIVANGKGILAADESVGTMGNRLQRIKVENTEENRRQFREILFSVDSSINQSIGGVILFHETLYQKDSQGKLFRNILKEKGIVVGIKLDQGGAPLAGTNKETTIQGLDGLSERCAQYKKDGVDFGKWRAVLRIADQCPSSLAIQENANALARYASICQQNGLVPIVEPEVIPDGDHDLEHCQYVTEKVLAAVYKALNDHHVYLEGTLLKPNMVTAGHACTKKYTPEQVAMATVTALHRTVPAAVPGICFLSGGMSEEDATLNLNAINLCPLPKPWKLSFSYGRALQASALAAWGGKAANKEATQEAFMKRAMANCQAAKGQYVHTGSSGAASTQSLFTACYTY val_WT_idx004029 val +l-aspartate O=C(O)/C=C/c1ccccc1 MRKLNPALEFRDFIQVLKDEDDLIEITEEIDPNLEVGAIMRKAYESHLPAPLFKNLKGASKDLFSILGCPAGLRSKEKGDHGRIAHHLGLDPKTTIKEIIDYLLECKEKEPLPPITVPVSSAPCKTHILSEEKIHLQSLPTPYLHVSDGGKYLQTYGMWILQTPDKKWTNWSIARGMVVDDKHITGLVIKPQHIRQIADSWAAIGKANEIPFALCFGVPPAAILVSSMPIPEGVSESDYVGAILGESVPVVKCETNDLMVPATSEMVFEGTLSLTDTHLEGPFGEMHGYVFKSQGHPCPLYTVKAMSYRDNAILPVSNPGLCTDETHTLIGSLVATEAKELAIESGLPILDAFMPYEAQALWLILKVDLKGLQALKTTPEEFCKKVGDIYFRTKVGFIVHEIILVADDIDIFNFKEVIWAYVTRHTPVADQMAFDDVTSFPLAPFVSQSSRSKTMKGGKCVTNCIFRQQYERSFDYITCNFEKGYPKGLVDKVNENWKRYGYK val_WT_idx012566 val +cytarabine CC(=O)C(=O)[O-] MSSWDVSMSNHAGLVFSPIRTVSDNAKPSPSPKPIIKLSVGDPTLDKNLLTSAAQIKKLKEAIDSQECNGYFPTVGSPEAREAVATWWRNSFVHKEELKSTIVKDNVVLCSGGSHGILMAITAICDAGDYALVPQPGFPHYETVCKAYGIGMHFYNCRPENDWEADLDEIRRLKDDKTKLLIVTNPSNPCGSNFSRKHVEDIVRLAEELRLPLFSDEIYAGMVFKGKDPNATFTSVADFETTVPRVILGGTAKNLVVPGWRLGWLLYVDPHGNGPSFLEGLKRVGMLVCGPCTVVQAALGEALLNTPQEHLDQIVAKIEESAMYLYNHIGECIGLAPTMPRGAMYLMSRIDLEKYRDIKTDVEFFEKLLEEENVQVLPGTIFHAPGFTRLTTTRPVEVYREAVERIKAFCQRHAAV val_MD_idx005855 val +8-amino-8-demethyl-d-riboflavin CC(C)=CCC/C(C)=C\COP(=O)(O)OP(=O)(O)O MIVGYRSTIITLSHPKLGNGKTISSNAIFQRSCRVRCSHSTTSSMNGFEDARDRIRESFGKLELSPSSYDTAWVAMVPSRHSLNEPCFPQCLDWIIENQREDGSWGLNPTHPLLLKDSLSSTLACLLALTKWRVGDEQIKRGLGFIETYGWAVDNKDQISPLGFEVIFSSMIKSAEKLDLNLPLNLHLVNLVKCKRDSTIKRNVEYMGEGVGELCDWKEMIKLHQRQNGSLFDSPATTAAALIYHQHDQKCYQYLNSIFQQHKNWVPTMYPTKVHSLLCLVDTLQNLGVHRHFKSEIKKALDEIYRLWQQKNEQIFSNVTHCAMAFRLLRMSYYDVSSDELAEFVDEEHFFATNGKYKSHVEILELHKASQLAIDHEKDDILDKINNWTRAFMEQKLLNNGFIDRMSKKEVELALRKFYTTSHLAENRRYIKSYEENNFKILKAAYRSPNINNKDLLAFSIHDFELCQAQHREELQQLKRWFEDYRLDQLGLAERYIHASYLFGVTVIPEPELSDARLMYAKYVMLLTIVDDHFESFASKDECFNIIELVERWDDYASVGYKSEKVKVFFSVFYKSIEELATIAEIKQGRSVKNHLINLWLELMKLMLMERVEWCSGKTIPSIEEYLYVTSITFCAKLIPLSTQYFLGIKISKDLLESDEICGLWNCSGRVMRILNDLQDSKREQKEVSINLVTLLMKSMSEEEAIMKIKEILEMNRRELLKMVLVQKKGSQLPQLCKDIFWRTSKWAHFTYSQTDGYRIAEEMKNHIDEVFYKPLNH val_WT_idx013152 val +l-tyrosine CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C MLLLGLLLLLPLLAGARLLWNWWKLRSLHLPPLAPGFLHLLQPDLPIYLLGLTQKFGPIYRLHLGLQDVVVLNSKRTIEEAMVKKWADFAGRPEPLTYKLVSRNYPDLSLGDYSLLWKAHKKLTRSALLLGIRDSMEPVVEQLTQEFCERMRAQPGTPVAIEEEFSLLTCSIICYLTFGDKIKDDNLMPAYYKCIQEVLKTWSHWSIQIVDVIPFLRFFPNPGLRRLKQAIEKRDHIVEMQLRQHKESLVAGQWRDMMDYMLQGVAQPSMEEGSGQLLEGHLHMAAVDLLIGGTETTANTLSWAVVFLLHHPEIQQRLQEELDHELGPGASSSRVPYKDRARLPLLNATIAEVLRLRPVVPLALPHRTTRPSSISGYDIPEGTVIIPNLQGAHLDETVWERPHEFWPDRFLEPGKNSRALAFGCGARVCLGEPLARLELFVVLTRLLQAFTLLPSGDALPSLQPLPHCSVILKMQPFQVRLQPRGMGAHSPGQSQ val_MD_idx003740 val +chorismate CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O MATSTETISSLAQPFVHLENPINSPLVKETIRPRNDTTITPPPTQWSYLCHPRVKEVQDEVDGYFLENWKFPSFKAVRTFLDAKFSEVTCLYFPLALDDRIHFACRLLTVLFLIEDVLEHMSFADGEAYNNRLIPISRGDVLPDRTKPEEFILYDLWESMRAHDAELANEVLEPTFVFMRAQTDRARLSIHELGHYLEYREKDVGKALLSALMRFSMGLRLSADELQDMKALEANCAKQLSVVNDIYSYDKEEEASRTGHKEGAFLCSAVKVLAEESKLGIPATKRVLWSMTREWETVHDEIVAEKIASPDGCSEAAKAYMKGLEYQMSGNEQWSKTTRRYN val_MD_idx008348 val +l-aspartate OC/C=C/c1ccccc1 MGFLAATLVSCAALASAASIPRPHAKRQVSQLRDDYDFVIVGGGTSGLTVADRLTEAFPAKNVLVIEYGDVHYAPGTFDPPTDWITPQPDAPPSWSFNSLPNPDMANTTAFVLAGQVVGGSSAVNGMFFDRASRHDYDAWTAVGGSGFEQSSHKWDWEGLFPFFQKSVTFTEPPADIVQKYHYTWDLSAYGNGSTPIYSSYPVFQWADQPLLNQAWQEMGINPVTECAGGDKEGVCWVPASQHPVTARRSHAGLGHYADVLPRANYDLLVQHQVVRVVFPNGPSHGPPLVEARSLADNHLFNVTVKGEVIISAGALHTPTVLQRSGIGPASFLDDAGIPVTLDLPGVGANLQDHCGPPVTWNYTEPYTGFFPLPSEMVNNATFKAEAITGFDEVPARGPYTLAGGNNAIFVSLPHLTADYGAITAKIRAMVADGTAASYLAADVRTIPGMVAGYEAQLLVLADLLDNPEAPSLETPWATSEAPQTSSVLAFLLHPLSRGSVRLNLSDPLAQPVLDYRSGSNPVDIDLHLAHVRFLRGLLDTPTMQARGALETAPGSAVADSDEALGEYVRSHSTLSFMHPCCTAAMLPEDRGGVVGPDLKVHGAEGLRVVDMSVMPLLPGAHLSATAYAVGEKAADIIIQEWMDKEQ val_WT_idx006178 val +methanol NCCCC(=O)O MNSNKELMQRRSQAIPRGVGQIHPIFADRAENCRVWDVEGREYLDFAGGIAVLNTGHLHPKVVAAVEAQLKKLSHTCFQVLAYEPYLELCEIMNQKVPGDFAKKTLLVTTGSEAVENAVKIARAATKRSGTIAFSGAYHGRTHYTLALTGKVNPYSAGMGLMPGHVYRALYPCPLHGISEDDAIASIHRIFKNDAAPEDIAAIVIEPVQGEGGFYASSPAFMQRLRALCDEHGIMLIADEVQSGAGRTGTLFAMEQMGVAPDLTTFAKSIAGGFPLAGVTGRAEVMDAVAPGGLGGTYAGNPIACVAALEVLKVFEQENLLQKANDLGQKLKDGLLAIAEKHPEIGDVRGLGAMIAIELFEDGDHNKPDAKLTAEIVARARDKGLILLSCGPYYNVLRILVPLTIEDAQIRQGLEIISQCFDEAKQ val_WT_idx002488 val +s-adenosyl-l-methionine CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MKTVAGKRLLYVMAADAEYGRHLAKLFTPLMIGVGPVEAAVNLASALAHLKLAGDMPDLVISLGSAGSAKLPQAEVYQVSSVSYRDMDASPIGFEKGVTPFLDLPETVELPFRVAGIDTASLSTGGNIVSGKAYERIEADMVDAETYACLRACQAVGVPLLGLRGISDGASELKHVGDWTQHLHVIDEKLAGAVARVERAVADGLLSPS val_MD_idx005512 val +2,6-dimethoxyphenol Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1 MSTEKLKHHKIIFVVGGPGSGKGTQCEKIVHKYGYTHLSTGDLLRAEVSSGSERGKKLQAIMEKGELVPLDTVLDMLRDAMLAKADTSKGFLIDGYPREVKQGEEFEKKIAPPTLLLYVDAGKETMVKRLLKRGETSGRVDDNEETIKKRLETYYKATEPVIAFYKGRGIVRQLNAEGTVDEVFQQVCSYLDKL val_WT_idx002790 val +beta-d-galacturonate N=C(N)NCCC[C@H](N)C(=O)O MHDESDEQWRVQWSAKPTEELWKSLQNGKSNSLLKKHLTLDRYNLLKDKKTSLGGTLAQCISSGSLHEGSKVGIYACDPEVYTDKNFAELFRCVIQDYHTGDANGNVKHPEPNFGTDEQIESLGDLDPSGYFVKSTRVRLARSHKSMPFPPAAKQDDFKKMEKLACERLSTLTGELAGTYYPLRGMDKATQKKMIDDHFLFRPDDNVLGDAGGYCCWDDGRGIFHNKEKTFLTWLNEEDHFRFISMQQGGNLGQVYKRLATAIKHVEEKMSFAKADGLGYLTFCPTNLGTTMRASVHVRVPLLSKDPQVLKDICAKYNLQPRGVDGEHSDSKGGVYDISNKRRLGLTEWEAVSEMKSGVLEIIKEEAKLTWSPQPIDELWNKISKSDSQSLMKKHLTQAVYDDLKNKKTSLRGTLAHCINSGCIHLGSKVGIYACDPEAYTVFENVFNNVIKEYHKVDSINHPEPTFGTPEQIKALENIDPEGNMVKSTRIRVARTLAGYPFAPACTSEDLENMQSESVKALATLTGELEGEYLPLAKMDEDKQKELIKDHFLFRPDDPVLRDAGGYKYWDNGRGIFINKTKTFLTWVNEEDHLRLISMQPGGDLGEVYRRLVKAINELEKKLKFAKRDGYGYLTFCPTNLGTTLRASVHMAIPNVCKEPKFKEVCEQYSIQPRGIDGEHSESKGGVYDLSNKRRLGLTEFAAVREMLDGVLKIKKWEEELAAAKK val_WT_idx009926 val +diphosphate Nc1ccc(C(=O)[O-])cc1 METIQELILSEENKTNIAVLNLGTNDRRNAVLILETALHLVEKYLGKIINTSYLYETVPEYIVLDKKESCEKINKDCRIYDVNYINELMQNLEESKYEENKELIDKCEEYETFLKNGKVDNSILKEVNVENYLLECNNIIVKNDEIMKNNLSKYKDKYYTSYFYNLTVVVKTFVNDPLSMLVVIKYIEELMKRENVKEKEKFENRIIDIDILFFNDFTIFMKNIKLEKNMIYKILSKYIHLERDIKNGNDNMSKVNMDKDINLNNNNNIKKKNNNDIDCDCVDQKMNNHVNNKNYINSFRDPQEIINNMVDNIEFLSIPHVYTTHRYSILLCLNDMIPEYKHNVLNNTIRCLYNKYVSRMKEQYNINIKENNKRIYVLKDRISYLKEKTNIVGILNVNYDSFSDGGIFVEPKRAVQRMFEMINEGASVIDIGGESSAPFVIPNPKISERDLVVPVLQLFQKEWNDIKNKIVKCDAKPIISIDTINYNVFKECVDNDLVDILNDISACTNNPEIIKLLKKKNKFYSVVLMHKRGNPHTMDKLTNYDNLVYDIKNYLEQRLNFLVLNGIPRYRILFDIGLGFAKKHDQSIKLLQNIHVYDEYPLFIGYSRKRFISHCMNDQNVVINTQQKLHDEQQNENKNIVDKSHNWMFQMNYMRKDKDQLLYQKNICGGLAIASYSYYKKVDLIRVHDVLETKSVLDVLTKIDQV val_MD_idx005581 val +3,5-dimethoxybenzaldehyde Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@H]3O[C@H](C)[C@@H](N)[C@H](O)[C@H]3O)O2)c(=O)nc1O MAYLDEIQLKEMGFKSVGENVKISDKASFYGCDNISIGNNVRIDDFCVFSAGEGGIDIHDYIHIAVYSSIIGKGKVTISDYANISSRVSIYSSNEYYSGNYMSNPVVPSEYTNIHSGTVFIGKHVIIGCGSIVLPDVILHEGAAIGALSVVKEDCEAFTVNVGIPAKPISERSKKLLELESVFKPSAIGDNL val_WT_idx008286 val +3-hydroxypropionaldehyde CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O MRIIKPFAILTPQTIIQDKAVAFDKKIEAIDTVENLIKKYPNAAVEHDENSLLLPGFANPHLHLEFSANKATLQYGDFIPWLYSVIRHREDLLPLCDGACLEQTLSSIIQTGTTAIGAISSYGEDLQACIDSALKVVYFNEVIGSNAATADVMYASFLERFHQSKKHENERFKAAVAIHSPYSVHYILAKRALDIAKKYGSLVSVHFMESRAEREWLDKGSGEFAKFFKEFLNQTRPVNDTKSFLELFKELHTLFVHMVWANEEEIQTIASYNAHIIHCPISNRLLGNGVLDLEKIKSIPYAIATDGLSSNYSLNMYEELKAALFVHPNKEATTFAKELIIRATKAGYDALGFEGGEIAVGKDADMQLIDLPEGLTNVEDLYLHVILHTTKPKKVYIQGEEHVRE val_WT_idx012239 val +nadph Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O MAQTPAFDKPKVELHVHLDGSIKPETILYYGRRRGIALPANTAEGLLNVIGMDKPLTLPDFLAKFDYYMPAIAGCREAIKRIAYEFVEMKAKEGVVYVEVRYSPHLLANSKVEPIPWNQAEGDLTPDEVVALVGQGLQEGERDFGVKARSILCCMRHQPNWSPKVVELCKKYQQQTVVAIDLAGDETIPGSSLLPGHVQAYQEAVKSGIHRTVHAGEVGSAEVVKEAVDILKTERLGHGYHTLEDQALYNRLRQENMHFEICPWSSYLTGAWKPDTEHAVIRLKNDQANYSLNTDDPLIFKSTLDTDYQMTKRDMGFTEEEFKRLNINAAKSSFLPEDEKRELLDLLYKAYGMPPSASAGQNL val_WT_idx003845 val +sucrose CC(=O)OP(=O)(O)O MVTFLEKISERAKKLNKTIALPETEDIRTLQAAAKILERGIADIVLVGNEADIKALAGDLDLSKAKIVDPKTYEKKDEYINAFYELRKHKGITLENAAEIMSDYVYFAVMMAKLGEVDGVVSGAAHSSSDTLRPAVQIVKTAKGAALASAFFIISVPDCEYGSDGTFLFADSGMVEMPSVEDVANIAVISAKTFELLVQDVPKVAMLSYSTKGSAKSKLTEATIASTKLAQELAPDIAIDGELQVDAAIVPKVAASKAPGSPVAGKANVFIFPDLNCGNIAYKIAQQLAKAEAYGPITQGLAKPINDLSRGCSDEDIVGAVAITCVQAAAQDK val_MD_idx005141 val +phosphoenolpyruvate OC[C@@H]1CC[C@H](n2cnc3c(O)ncnc32)O1 MENGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYGEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMMEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGMSTVPEVIVARHCGLRVFGFSLITNKVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLPDKAS val_MD_idx005432 val +nad+ N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2[nH]1 MGSSEKNGTAYGEYTYAELEREQYWPSEKLRISITGAGGFIGSHIARRLKSEGHYIIASDWKKNEHMTEDMFCHEFHLVDLRVMDNCLKVTNGVDHVFNLAADMGGMGFIQSNHSVIMYNNTMISFNMLEAARINGVKRFFYASSACIYPEFKQLETNVSLKESDAWPAEPQDAYGLEKLATEELCKHYTKDFGIECRVGRFHNIYGPFGTWKGGREKAPAAFCRKAQTSTDRFEMWGDGLQTRSFTFIDECVEGVLRLTKSDFREPVNIGSDEMVSMNEMAEIILSFEDRELPIHHIPGPEGVRGRNSDNTLIKEKLGWAPTMKLKDGLRFTYFWIKEQIEKEKTQGVDIAGYGSSKVVSTQAPVQLGSLRAADGKE val_WT_idx004331 val +thymidine O=[N+]([O-])c1ccc(Cl)c2nonc12 MAADKGVKVFGMWASPMAIRVEWALRLKGVDYEYVDEDLANKSEALLRHNPVTKKVPVLVHDGKPLAESTVIVEYIDEAWKHGYPIMPSDPFDRAQARFWARFAEEKCNAALYPIFMTTGEEQRKLVHEAQQCLKTLETALEGKKFFGGDAFGYLDIVTGWAAYWLPVIEEACGVEVVTDEALPLMKAWFDRVLAVDAVKAVLPPRDKLVALNKARREQILSA val_MD_idx005642 val +1,4-dithiothreitol CC(O)=N[C@H]1[C@H](Oc2ccc3c(C)cc(=O)oc3c2)O[C@H](CO)[C@@H](O)[C@@H]1O MKRKMLKRLLTSAFACMFIANGLITTTVRAVGPKTGEENQVLVPNLNPTPENLEVVGDGFKITSSINLVGEEEADENAVNALREFLTANNIEINSENDPNSTTLIIGEVDDDIPELDEALNGTTAENLKEEGYALVSNDGKIAIEGKDGDGTFYGVQTFKQLVKESNIPEVNITDYPTVSARGIVEGFYGTPWTHQDRLDQIKFYGENKLNTYIYAPKDDPYHREKWREPYPESEMQRMQELINASAENKVDFVFGISPGIDIRFDGDAGEEDFNHLITKAESLYDMGVRSFAIYWDDIQDKSAAKHAQVLNRFNEEFVKAKGDVKPLITVPTEYDTGAMVSNGQPRAYTRIFAETVDPSIEVMWTGPGVVTNEIPLSDAQLISGIYNRNMAVWWNYPVTAYFKGKLALGPMHGLDKGLNQYVDFFTVNPMEHAELSKISIHTAADYSWNMDNYDYDKAWNRAIDMLYGDLAEDMKVFANHSTRMDNKTWAKSGREDAPELRAKMDELWNKLSSKEDASALIEELYGEFARMEEACNNLKANLPEVALEECSRQLDELITLAQGDKASLDMIVAQLNEDTEAYESAKEIAQNKLNTALSSFAVISEKVAQSFIQEALSFDLTLINPRTVKITASSEETSGENAPASFASDGDMNTFWHSKWSSPAHEGPHHLTLELDNVYEINKVKYAPRQDSKNGRITGYKVSVSLDGENFTEVKTGTLEDNAAIKFIEFDSVDAKYVRLDVTDSVSDQANGRGKFATAAEVNVHGKLKENAEVTGSVSLEALEEVQVGENLEVGVGIDELVNAEAFAYDFTLNYDENAFEYVEAISDDGVFVNAKKIEDGKVRVLVSSLTGEPLPAKEVLAKVVLRAEAKAEGSNLSVTNSSVGDGEGLVHEIAGTEKTVNIIEGTSPEIVVNPVRDFKASEINKKNVTVTWTEPETTEGLEGYILYKDGKKVAEIGKDETSYTFKKLNRHTIYNFKIAAKYSNGEVSSKESLTLRTAR val_MD_idx006904 val +nadph COc1cccc(OC)c1O MQRRDFLKLTAAVGMASALPLWSRAVFAASRPALPIPSLLAADARNRIALRIQAGKTRFGALNATTWGYNGSLLGPALQLTQGKTVTVDITNQLAEETTLHRHGLEVPGEVDGGPQGVIAPGATRTVSFTPTQRAATCWFHPHQHGSTGRQVAMGLAGLVLIEDEESGRLLLPKQWGIDDVPVIVQDKKFTAAGEIDYQLDVMSAAVGWFGDTLLTNGALYPEHAAPRGWLRLRLLNGCNARSLNFATSDKRPLYVVASDGGLLAEPVKVDELPVLMGERFEVLVDTSDGKPFDLVTLPVSQMGMAVAPFDKPQPVLRVQPLVIPASGKLLDTLAALPALPSLTGLTQRQLQLSMDPMLDRMGLQALMEKYGDQAMAGMDHGMMGHGDMSDMGNMHHGDMSMNHGSGMEHGMSSGKGFDFHNANRINGKAFDMNEPMFAAARGQYERWVISGKGDMMLHPFHIHGTQFRILSENGKPPAAHRRGWKDTVRVEGDVSEVLVKFDHPAPKEFAYMAHCHLLEHEDTGMMLGFTV val_WT_idx001097 val +udpglucuronate OC1OC[C@@H](O)[C@@H](O)[C@H]1O MSIKLNSGYEMPLVGFGCWKVDNATCADTVYNAIKVGYRLFDAAMDYGNCKEIGEGINRALDEGLVARDELFITSKLWNSYHDPKNVELALKKVLSDMKLDYIDLFLIHFPIAFKFVPFEEKYPPAFYCGDGDNFHYEDVPLLETWKAMEKLTKGGKAKSIGISNFSAALIYDLLRGAEIKPAVLQIEHHPYLQQPRLIEYVQSQGIAITAYSSFGPQSFLELKHSKALDTPTLFEHKTITSIADKYKKTPAQVLLRWASQRDIAIIPKSNNPDRLLQNLEVNDFNLSKEDFDEISKLDQDLRFNNPWDWDTKNRIPIFA val_WT_idx005173 val +nadp+ CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS MSTPSVHCLKPSPLHLPSGIPGSPGRQRRHTLPANEFRCLTPEDAAGVFEIEREAFISVSGNCPLNLDEVQHFLTLCPELSLGWFVEGRLVAFIIGSLWDEERLTQESLALHRPRGHSAHLHALAVHRSFRQQGKGSVLLWRYLHHVGAQPAVRRAVLMCEDALVPFYQRFGFHPAGPCAIVVGSLTFTEMHCSLRGHAALRRNSDR val_WT_idx002220 val +alpha-tetralone O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC2OC[C@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O MTNPSNSNLQALREELCTPGLDQGHLFEGWPETVDECNERQIALLTDLYMFSNMYPGGVAQYIRNGHELLARESEEVDFAALEMPPLIFEAPSLHRRTAERTALENAGTAMLCKTVFVLVAGGLGERLGYSSIKVSLPVETATNTTYLAYYLRWAQRVGGKEVPFVIMTSDDTHDRTLQLLRELQLEVPNLHVLKQGQVFCFADSAAHLALDETGKLLRKPHGHGDVHSLIYNATVKRDVVPDSGDGTATAQPLVNDWLAAGYESIVFIQDTNAGATITIPISLALSAEHSLDMNFTCIPRVPKEPIGLLCRTKKNSGDPWLVANVEYNVFAEVSRALNKDGGDEVSDPTGFSPFPGSVNTLVFKLSSYVDRLRESHGIVPEFINPKYSDETRRSFKKPARIESLMQDIALLFSEDDYRVGGTVFERFSYQPVKNSLEEAAGLVAQGNGAYCAATGEAAFYELQRRRLKAIGLPLFYSSQPEVTVAKDAFGVRLFPIIVLDTVCASSGSLDDLARVFPTPEKVHIDQHSTLIVEGRVIIESLELYGALTIRGPTDSMALPHVVRNAVVRNAGWSVHAILSLCAGRDSRLSEVDRIRGFVLKKTAMAVMDCNTKGESEAGAPSGAADPAKL val_WT_idx010129 val +l-histidine N[C@H](CCC[C@H](N)C(=O)O)C(=O)O MDKLRVAVVGYGNLGRYALEAVQAAPDMELVGVVRRKVLAATPPELTGVRVVTDISQLEGVQGALLCVPTRSVPEYAEAMLRRGIHTVDSYDIHGDLADLRRRLDPVAREHGAAAVISAGWDPGTDSIIRALLEFMAPKGITYTNFGPGMSMGHSVAVKAIPGVRDALSMTIPAGMGVHKRAVYVELEPGADFAEVERAIKTDPYFVRDETRVTQVESVSALMDVGHGVVMERKGVSGATHNQLFRFEMRINNPALTAQVMVAALRAAARQKPGCYTMIEIPVIDYLPGDREAWIRKLV val_MD_idx004355 val +ammonium sulfate N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1 MSTKYIFVTGGGTSSMGKGIVAASLGRLLKNRGLKVTVQKFDPYLNIDPGTMSPYQHGEVFVTDDGAETDLDLGHYERFIDINLNKYSNVTSGKVYSEILRKERKGEYLGATVQMVPHVTNMLKEKIKRAATTTDADIIITEVGGTVGDMESLPFIEALRQMKAEVGADNVMYIHTVPILHLRAAGELKTKIAQNATKTLREYGIQANMLVLRSEVPITTEMRDKIAMFCDVAPEAVIQSLDVEHLYQIPLNLQAQNMDQIVCDHLKLDAPKADMTEWSAMVDHVMNLKKKVKIALVGKYVELPDAYISVTEALKHAGYSSDAEVDINWVNANDVTDENVAELVGDAAGIIVPGGFGHRGTQGKIAAIKYARENDVPMLGICLGMQLTAVEFARNVLGLEGAHSFELDPETKYPVIDIMRDQVDVEDMGGTLRLGLYPAKLKNGSRAKAAYNDAEVVQRRHRHRYEFNNKFREDFEKAGFVFSGVSPDNRLVEIVELSDKKFFVACQYHPELQSRPNRPEELYTEFIRVAVENSK val_MD_idx002474 val +alpha-d-glucose 1-phosphate O=C(CO)[C@H](O)[C@@H](O)[C@H](O)CO MLPRVTKLNSRLLSLALLGIQIARGAITYQHPDDLPSGVDYDFIVAGGGTAGLVVASRLSENSNWKVLVIEAGPSNKDAFVTRVPGLASTLGAGSPIDWNYTTIPQDGLDGRSLDYPRAKILGGCSTHNGMVYTRGSKDDWNSWAGIIGDQGLGWDSILPAIKKAEKFTQDFTDQSVKGHIDPSVHGFDGKLSVSAAYSNISFNDLLFETTKELNAEFPFKLDMNDGKPIGLGWTQYTIDNHAERSSSATSYLESTGDNVHVLVNTLVTRVLSASGNGTDFRKVEFAVDANSPKKQLEAKKEVIVAGGVIASPQILMNSGIGERKVLQAVGIDTLIDNPSVGKNLSDQGATSVMFDTTLPSTDFDVDAALTEWTNSHTGPLARGARLNHLTFVRLPDDKLNGQDPSSGKNSPHIEFQFAQITPQVPTLGVPKQAPLPAANSYRLLLQLAVVNLYSISRGSISLSDNNPFTYPLIDLNMFKEDIDIAILREGIRSAGRMFSSKAFKNSVNKFVYPPADATSDEDLDAFLRSSTFSYVHGVGTLSMSPKGASWGVVNPDFKVKGTSGLRVVDASVIPHAPAAHTQLPVYAFAEYASALIAKSYN val_WT_idx006310 val +idp CC(O)=N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(O)(C(=O)O)C[C@@H]1O MATNLRGVMAALLTPFDQQQALDKASLRRLVQFNIQQGIDGLYVGGSTGEAFVQSLSEREQVLEIVAEEAKGKIKLIAHVGCVSTAESQQLAASAKRYGFDAVSAVTPFYYPFSFEEHCDHYRAIIDSADGLPMVVYNIPALSGVKLTLDQINTLVTLPGVGALKQTSGDLYQMEQIRREHPDLVLYNGYDEIFASGLLAGADGGIGSTYNIMGWRYQGIVKALKEGDNQTAQKLQTECNKVIDLLIKTGVFRGLKTVLHYMDVVSVPLCRKPFGPVDEKYLPELKALAQQLMQERG val_MD_idx008141 val +vanillin O=C(/C=C/c1ccc(O)cc1)c1c(O)cc(O)cc1O MAFPSVTSVTVENVTFPPTVKPPCSPNTFFLAGAGVRGLQIHHAFVKFTAICIYLQYDALSFLSVKWKTKSTHQLTESDQFFSDIVTGPFEKFMQVTMIKPLTGQQYSEKVAENCVAIWRSLGIYTDSEAEAIDKFLSVFKDLTFPPGSSILFTVSPNGSLTISFSGDETIPEVTSAVIENKLLSEAVLESMIGKNGVSPAAKQSLASRLSHLFKEPGVCDPQSHK val_WT_idx013753 val +o2 O=C=S MEKSNTDALLENNRLYAGGQATHRPGHPGMQPIQPSRRVAVVACMDARLDVEDLLGLQTGEAHIIRNAGGVINEDAIRCLIISHHLLNTHEIILVHHTRCGMLAFTDDLLRAGLEGDAAAEKLIGQATGRAFVSAGKASASPAAFQAFRGPPEPLDAPRSDASTERIAADVRRGLSIILNHPWLPTAGPDAITVRGFIYDVDTGRLEEVSYPGPMGGFG val_WT_idx010956 val +7-o-beta-d-glucosyl-5,7,4'-trihydroxyflavone O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O)cc(O)c21 MATLFLTILLATVLFLILRIFSHRRNRSHNNRLPPGPNPWPIIGNLPHMGTKPHRTLSAMVTTYGPILHLRLGFVDVVVAASKSVAEQFLKIHDANFASRPPNSGAKHMAYNYQDLVFAPYGHRWRLLRKISSVHLFSAKALEDFKHVRQEEVGTLTRELVRVGTKPVNLGQLVNMCVVNALGREMIGRRLFGADADHKADEFRSMVTEMMALAGVFNIGDFVPSLDWLDLQGVAGKMKRLHKRFDAFLSSILKEHEMNGQDQKHTDMLSTLISLKGTDLDGDGGSLTDTEIKALLLNMFTAGTDTSASTVDWAIAELIRHPDIMVKAQEELDIVVGRDRPVNESDIAQLPYLQAVIKENFRLHPPTPLSLPHIASESCEINGYHIPKGSTLLTNIWAIARDPDQWSDPLAFKPERFLPGGEKSGVDVKGSDFELIPFGAGRRICAGLSLGLRTIQFLTATLVQGFDWELAGGVTPEKLNMEESYGLTLQRAVPLVVHPKPRLAPNVYGLGSG val_WT_idx006927 val +mn2+ O=P(O)(O)OC[C@@H](O)[C@@H](O)c1c[nH]c2ccccc12 MERYESLFAQLKERKEGAFVPFVTLGDPGIEQSLKIIDTLIEAGADALELDIPFSDPLADGPTIQNATLRAFAAGVTPAQCFEMLALIRQKHPTIPIGLLMYANLVFNKGIDEFYAQCEKVGVDSVLVADVPVEESAPFRQAALRHNVAPIFICPPNADDDLLRQIASYGRGYTYLLSRAGVTGAENRAALPLNHLVAKLKEYNAAPPLQGFGISAPDQVKAAIDAGAAGAISGSAIVKIIEQHINEPEKMLAALKVFVQPMKAATRS val_MD_idx002131 val +hydrogencarbonate CCCC(=O)C(=O)O MNYARFITAASAARNPSPIRTMTDILSRGPKSMISLAGGLPNPNMFPFKTAVITVENGKTIQFGEEMMKRALQYSPSAGIPELLSWLKQLQIKLHNPPTIHYPPSQGQMDLCVTSGSQQGLCKVFEMIINPGDNVLLDEPAYSGTLQSLHPLGCNIINVASDESGIVPDSLRDILSRWKPEDAKNPQKNTPKFLYTVPNGNNPTGNSLTSERKKEIYELARKYDFLIIEDDPYYFLQFNKFRVPTFLSMDVDGRVIRADSFSKIISSGLRIGFLTGPKPLIERVILHIQVSTLHPSTFNQLMISQLLHEWGEEGFMAHVDRVIDFYSNQKDAILAAADKWLTGLAEWHVPAAGMFLWIKVKGINDVKELIEEKAVKMGVLMLPGNAFYVDSSAPSPYLRASFSSASPEQMDVAFQVLAQLIKESL val_WT_idx009439 val +nadp+ N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MKLEGKKVTVHDMTLRDGMHPKRHQMTLEQMKSIACGLDAAGIPLIEVTHGDGLGGSSVNYGFPAHSDEEYLGAVIPLMKQAKVSALLLPGIGTVEHLKMAKDLGVNTIRVATHCTEADVSEQHITQSRKLGLDTVGFLMMAHMASPEKLVSQALLMQGYGANCIYVTDSAGYMLPDDVKARLSAVRAALKPETELGFHGHHNLAMGVANSIAAIEAGATRIDAAAAGLGAGAGNTPMEVFIAVCARMGIETGVDVFKIQDVAEDLVVPIMDHVIRIDRDSLTLGYAGVYSSFLLFAKRASAKYGVPARDILVELGRRGMVGGQEDMIEDTAMTMARERGLTLTAA val_WT_idx001482 val +atp CC(O)=N[C@@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@@H]1O MATESPATRRVQVAEHPRLLKLKEMFNSKFGSIPKFYVRAPGRVNIIGEHIDYCGYSVLPMAVEQDVLIAVEPVKTYALQLANTNPLYPDFSTSANNIQIDKTKPLWHNYFLCGLKGIQEHFGLSNLTGMNCLVDGNIPPSSGLSSSSALVCCAGLVTLTVLGRNLSKVELAEICAKSERYIGTEGGGMDQSISFLAEEGTAKLIEFSPLRATDVKLPSGAVFVIANSCVEMNKAATSHFNIRVMECRLAAKLLAKYKSLQWDKVLRLEEVQAKLGISLEEMLLVTEDALHPEPYNPEEICRCLGISLEELRTQILSPNTQDVLIFKLYQRAKHVYSEAARVLQFKKICEEAPENMVQLLGELMNQSHMSCRDMYECSCPELDQLVDICRKFGAQGSRLTGAGWGGCTVSMVPADKLPSFLANVHKAYYQRSDGSLAPEKQSLWATKPGGGALVLLEA val_MD_idx005972 val +vinyl propionate Oc1ccccc1O MNVKISHTAEVQNFLEEASGLHNDAGNPRTKALIYRILRDSVNIIEDLAVTPEEFWKAVNYLNVLGARQEAGLVVAGLGLEHYLDLLMDAEDEQAGKSGGTPRTIEGPLYVAGAPLSEGEARLDDGVDPGVTLFMQGRVFNTAGEPLAGAVVDVWHANTGGTYSYFDPAQSEFNLRRRIVTDADGRYRFRSIVPSGYGCPPDGPTQQLLDQLGRHGQRPAHVHFFISAPDHRHLTTQINLDGEKYLHDDFAYATRDELIAKITFSDDQQRAAAYGVSGRFAEIEFDFTLQSSAQPEEQQRHERVRALED val_WT_idx006516 val +linoleate O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO MSRKLIKYLPLLVLASSVLSGCSNNVSSIKIDRFNNISAVNGPGEEDTWASAQKQGVGTANNYVSKVWFTLANGAISEVYYPTIDTADVKEIKFIVTDGKSFVSDETKDTISKVEKFTDKSLGYKLVNTDKKGRYRITKEIFTDVKRNSLIMKAKFEALEGSIHDYKLYLAYDPHIKNQGSYNEGYVIKANNNEMLMAKRDNVYTALSSNIGWKGYSIGYYKVNDIMTDLDENKQMTKHYDSARGNIIEGAEIDLKKNSQFEIVLSFGNSEDEAVKASIETLSENYDSLKSAYIDEWEKYCNSLNNFNGKANSLYYNSMMILKASEDKTNKGAYIASLSIPWGDGQGDDNTGGYHLVWSRDLYHVANAFIAAGDVDSANRSLDYLAKVVKDNGMIPQNTWISGKPYWTGIQLDEQADPIILSYRLRRYDLYDSLVKPLADFIIKMGPKTGQERWEEIGGYSPATMAAEVAGLTCAAYIAEQNKDYESAQKYQEKADNWQKLIDNLTYTEHGPLENGQYYIRIAGLPDPNADFTISIANGGGVYDQKEIVDPSFLELVRLGVKSPDDPKILNTLRVVDSTIKVDTPKGPSWYRYNHDGYGEPSKTELYHGAGKGRLWPLLTGERGMYEIAAGKDATPYLKAMENFANEGGIISEQVWEDTGLPTDSASPLNWAHAEYVVLFPSNIEHKVLDMPDIVYKRYVAK val_WT_idx003275 val +4-hydroxyphenylacetate CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O MPNHQNMLDNQTILITGGTGSFGKCFVRKVLDTTNAKKIIVYSRDELKQSEMAMEFNDPRMRFFIGDVRDLERLNYALEGVDICIAAAALKHVPIAEYNPLECIKTNIMGASNVINACLKNAISQVIALSTDKAANPINLYGATKLCSDKLFVSANNFKGSSQTQFSVVRYGNVVGSRGSVVPFFKKLVQNKASEIPITDIRMTRFWITLDEGVSFVLKSLKRMHGGEIFVPKIPSMKMTDLAKALAPNTPTKIIGIRPGEKLHEVMIPKDESHLALEFEDFFIIQPTISFQTPKDYTLTKLHEKGQKVAPDFEYSSHNNNQWLEPDDLLKLL val_MD_idx008218 val +1,4-benzoquinone O=CC(=O)O MNYARFITAASAARNPSPIRTMTDILSRGPKSMISLAGGLPNPNMFPFKTAVITVENGKTIQFGEEMMKRALQYSPSAGIPELLSWLKQLQIKLHNPPTIHYPPSQGQMDLCVTSGSQQGLCKVFEMIINPGDNVLLDEPAYSGTLQSLHPLGCNIINVASDESGIVPDSLRDILSRWKPEDAKNPQKNTPKFLYTVPNGNNPTGNSLTSERKKEIYELARKYDFLIIEDDPYYFLQFNKFRVPTFLSMDVDGRVIRADSFSKIISSGLRIGFLTGPKPLIERVILHIQVSTLHPSTFNQLMISQLLHEWGEEGFMAHVDRVIDFYSNQKDAILAAADKWLTGLAEWHVPAAGMFLWIKVKGINDVKELIEEKAVKMGVLMLPGNAFYVDSSAPSPYLRASFSSASPEQMDVAFQVLAQLIKESL val_WT_idx002508 val +n-acetyl-l-glutamine CCCCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1 MRIIMPVEFSRIVRDVERLIAVEKYSLQGVVDGDKLLVVGFSEGSVNAYLYDGGETVKLNREPINSVLDPHYGVGRVILVRDVSKGAEQHALFKVNTSRPGEEQRLEAVKPMRILSGVDTGEAVVFTGATEDRVALYALDGGGLRELARLPGFGFVSDIRGDLIAGLGFFGGGRVSLFTSNLSSGGLRVFDSGEGSFSSASISPGMKVTAGLETAREARLVTVDPRDGSVEDLELPSKDFSSYRPTAITWLGYLPDGRLAVVARREGRSAVFIDGERVEAPQGNHGRVVLWRGKLVTSHTSLSTPPRIVSLPSGEPLLEGGLPEDLRRSIAGSRLVWVESFDGSRVPTYVLESGRAPTPGPTVVLVHGGPFAEDSDSWDTFAASLAAAGFHVVMPNYRGSTGYGEEWRLKIIGDPCGGELEDVSAAARWARESGLASELYIMGYSYGGYMTLCALTMKPGLFKAGVAGASVVDWEEMYELSDAAFRNFIEQLTGGSREIMRSRSPINHVDRIKEPLALIHPQNDSITPLKPLLRLMGELLARGKTFEAHIIPDAGHAINTMEDAVKILLPAVFFLATQRERR val_MD_idx007230 val +l-tryptophan COC(=O)Cc1ccccc1 MKNRNRMIVNCVTASLMYYWSLPALAEQSSSEIKIVRDEYGMPHIYANDTWHLFYGYGYVVAQDRLFQMEMARRSTQGTVAEVLGKDFVKFDKDIRRNYWPDAIRAQIAALSPEDMSILQGYADGMNAWIDKVNTNPETLLPKQFNTFGFTPKRWEPFDVAMIFVGTMANRFSDSTSEIDNLALLTALKDKYGVSQGMAVFNQLKWLVNPSAPTTIAVQESNYPLKFNQQNSQTAALLPRYDLPAPMLDRPAKGADGALLALTAGKNRETIAAQFAQGGANGLAGYPTTSNMWVIGKSKAQDAKAIMVNGPQFGWYAPAYTYGIGLHGAGYDVTGNTPFAYPGLVFGHNGVISWGSTAGFGDDVDIFAERLSAEKPGYYLHNGKWVKMLSREETITVKNGQAETFTVWRTVHGNILQTDQTTQTAYAKSRAWDGKEVASLLAWTHQMKAKNWQEWTQQAAKQALTINWYYADVNGNIGYVHTGAYPDRQSGHDPRLPVPGTGKWDWKGLLPFEMNPKVYNPQSGYIANWNNSPQKDYPASDLFAFLWGGADRVTEIDRLLEQKPRLTADQAWDVIRQTSRQDLNLRLFLPTLQAATSGLTQSDPRRQLVETLTRWDGINLLNDDGKTWQQPGSAILNVWLTSMLKRTVVAAVPMPFDKWYSASGYETTQDGPTGSLNISVGAKILYEAVQGDKSPIPQAVDLFAGKPQQEVVLAALEDTWETLSKRYGNNVSNWKTPAMALTFRANNFFGVPQAAAEETRHQAEYQNRGTENDMIVFSPTTSDRPVLAWDVVAPGQSGFIAPDGTVDKHYEDQLKMYENFGRKSLWLTKQDVEAHKESQEVLHVQR val_WT_idx003438 val +nadh [Fe+3].c1cc[cH-]c1.c1cc[cH-]c1 MFLLKIKKERMKRMDFSLTREQEMLKKLARQFAEIELEPVAEEIDREHVFPAENFKKMAEIGLTGIGIPKEFGGSGGGTLEKVIAVSEFGKKCMASASILSIHLIAPQAIYKYGTKEQKETYLPRLTKGGELGAFALTEPNAGSDAGAVKTTAILDSQTNEYVLNGTKCFISGGGRAGVLVIFALTEPKKGLKGMSAIIVEKGTPGFSIGKVESKMGIAGSETAELIFEDCRVPAANLLGKEGKGFKIAMEALDGARIGVGAQAIGIAEGAIDLSVKYVHERIQFGKPIANLQGIQWYIADMATKTAAARALVEFAAYLEDAGKPFTKESAMCKLNASENARFVTNLALQIHGGYGYMKDYPLERMYRDAKITEIYEGTSEIHKVVIAREVMKR val_WT_idx001657 val +cephaloridine N[C@H](CCC[C@H](N)C(=O)O)C(=O)O MGEKIRVAIVGYGNIGRYALDAIKAAPDMELAGVVRRSSSLGDKPAELADVPVVGSIKELTGVKVALLCTPTRSVPEYAREILALGINTVDSYDIHGQLADLRLELDKVAKEHNAVAVISAGWDPGTDSMVRCMFEFMAPKGITYTNFGPGMSMGHSVAVKAVKGVKNALSMTIPLGTGVHRRMVYVELEPGADFAQVEKAVKTDPYFVKDETHVIQVEDVDALIDMGHGVLMERKGVSGGTHNQLLSFSMRINNPALTAQIMVASARASVKQKPGAYTMIQIPIIDYMYGDPDEIIRQLV val_WT_idx007506 val +ethanol O=C(O)CC(C(=O)O)C(O)C(=O)O MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGQHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL val_MD_idx000262 val +diphospho-myo-inositol pentakisphosphate CC(=O)C(=O)[O-] MASVHGTTYELLRRQGIDTVFGNPGSNELPFLKDFPEDFRYILALQEACVVGIADGYAQASRKPAFINLHSAAGTGNAMGALSNAWNSHSPLIVTAGQQTRAMIGVEALLTNVDAANLPRPLVKWSYEPASAAEVPHAMSRAIHMASMAPQGPVYLSVPYDDWDKDADPQSHHLFDRHVSSSVRLNDQDLDILVKALNSASNPAIVLGPDVDAANANADCVMLAERLKAPVWVAPSAPRCPFPTRHPCFRGLMPAGIAAISQLLEGHDVVLVIGAPVFRYHQYDPGQYLKPGTRLISVTCDPLEAARAPMGDAIVADIGAMASALANLVEESSRQLPTAAPEPAKVDQDAGRLHPETVFDTLNDMAPENAIYLNESLSTTAQMWQRLNMRNPGSYYFCAAGGLGFALPAAIGVQLAEPERQVIAVIGDGSANYSISALWTAAQYNIPTIFVIMNNGTYGYLRWFAGVLEAENVPGLDVPGIDFRALAKGYGVQALKADNLEQLKGSLQEALSAKGPVLIEVSTVSPVK val_MD_idx007967 val +nad+ CCCCCC(C)O MDLTNKNVIFVAALGGIGLDTSRELVKRNLKNFVILDRVENPTALAELKAINPKVNITFHTYDVTVPVAESKKLLKKIFDQLKTVDILINGAGILDDHQIERTIAINFTGLVNTTTAILDFWDKRKGGPGGIIANICSVTGFNAIHQVPVYSASKAAVVSFTNSLAKLAPITGVTAYSINPGITRTPLVHTFNSWLDVEPRVAELLLSHPTQTSEQCGQNFVKAIEANKNGAIWKLDLGTLEAIEWTKHWDSHI val_WT_idx000123 val +nad+ O=C(O)C1=C(/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12 MKKNTLLKVGLCVGLLGTIQFVSTISSVQASQKVEKTVIKNETGTISISQLNKNVWVHTELGSFNGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFQKRVTDVIITHAHAERIGGIKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQTVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYNILVGGCLVKSTSAKDLGNVADAYVNEWSTSIENVLKRYRNINAVVPGHGEVGDKGLLLHTLDLLK val_MD_idx001896 val +7-chloro-4-nitrobenzo-2-oxa-1,3-diazole COc1cc(C=O)ccc1O MEHTPHIAMVPTPGMGHLIPLVEFAKRLVLRHNFGVTFIIPTDGPLPKAQKSFLDALPAGVNYVLLPPVSFDDLPADVRIETRICLTITRSLPFVRDAVKTLLATTKLAALVVDLFGTDAFDVAIEFKVSPYIFYPTTAMCLSLFFHLPKLDQMVSCEYRDVPEPLQIPGCIPIHGKDFLDPAQDRKNDAYKCLLHQAKRYRLVEGIMVNTFNDLEPGPLKALQEEDQGKPPVYPIGPLIRADSSSKVDDCECLKWLDDQPRGSVLFISFGSGGAVSHNQFIELALGLEMSEQRFLWVVRSPNDKIANATYFSIQNQNDALAYLPEGFLERTKGRCLLVPSWAPQTEILSHGSTGGFLTHCGWNSILESVVNGVPLIAWPLYAEQKMNAVMLTEGLKVALRPKAGENGLIGRVEIANAVKGLMEGEEGKKFRSTMKDLKDAASRALSDDGSSTKALAELACKWENKISST val_MD_idx005305 val +nitrite C[C@H](CCC(=O)SCCN=C([O-])CCN=C([O-])[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)CC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C MIHMTLEERVEALEKELQKMKDIEAIKELKGKYFRCLDGKMWDELETTLSPNIVTSYSNGKLVFHSPKEVTDYLKSTMPKEEISMHMGHTPEITIDSETTATGRWYLEDKLIFTDGKYKDVGINGGAFYTDKYEKIEGQWYILETGYVRIYEEHFMRDPKIHITMNMHK val_WT_idx012942 val +nad+ N[C@@H](CO)C(=O)O MAKRIVEPFRIKMVEKIRVPSREEREAALKEAGYNPFLLPSSAVYIDLLTDSGTNAMSDHQWAAMITGDEAYAGSRNYYDLKDKAKELFNYDYIIPAHQGRGAENILFPVLLKYKQKEGKAKNPVFISNFHFDTTAAHVELNGCKAINIVTEKAFDSETYDDWKGDFDIKKLKENIAQHGADNIVAIVSTVTCNSAGGQPVSMSNLKEVYEIAKQHGIFVVMDSARFCENAYFIKARDPKYKNATIKEVIFDMYKYADALTMSAKKDPLLNIGGLVAIRDNEEIFTLARQRCVPMEGFVTYGGLAGRDMAAMVQGLEEGTEEEYLHYRIGQVKYLGDRLREAGIPIQYPTGGHAVFVDCKKLVPQIPGDQFPAQAVINALYLESGVRAVEIGSFLLGRDPATGEQKHADMEFMRLTIARRVYTNDHMDYIADALIGLKEKFATLKGLEFEYEPPVLRAFTARLKPIE val_MD_idx002113 val +phosphoenolpyruvate O=C([O-])C(=O)CC(O)C(=O)[O-] MLGPQVWSSVRQGLSRSLSRNVGVWASGEGKKVDIAGIYPPVTTPFTATAEVDYGKLEENLHKLGTFPFRGFVVQGSQGEFPFLTSSERLEVVSRVRQAMPKNRLLLAGSGCESTQATVEMTVSMAQVGADAAMVVTPCYYRGRMSSAALIHHYTKVADLSPIPVVLYSVPANTGLDLPVDAVVTLSQHPNIVGMKDSGGDVTRIGLIVHKTRKQDFQVLAGSAGFLMASYALGAVGGVCALANVLGAQVCQLERLCCTGQWEDAQKLQHRLIEPNAAVTRRFGIPGLKKIMDWFGYYGGPCRAPLQELSPAEEEALRMDFTSNGWL val_MD_idx008128 val +serotonin N[C@@H](CCC(=O)O)C(=O)O MELKNKKWTDEEFHKQREEVLQQWPTGKEVDLQEAVDYLKKIPAEKNFAEKLVLAKKKGITMAQPRAGVALLDEHIELLRYLQDEGGADFLPSTIDAYTRQNRYDECENGIKESEKAGRSLLNGFPGVNYGVKGCRKVLEAVNLPLQARHGTPDSRLLAEIIHAGGWTSNEGGGISYNVPYAKNVTIEKSLLDWQYCDRLVGFYEEQGVHINREPFGPLTGTLVPPSMSNAVGITEALLAAEQGVKNITVGYGECGNMIQDIAALRCLEEQTNEYLKAYGYNDVFVTTVFHQWMGGFPQDESKAFGVIVTATTIAALAGATKVIVKTPHEAIGIPTKEANAAGIKATKMALNMLEGQRMPMSKELETEMAVIKAETKCILDKMFELGKGDLAIGTVKAFETGVMDIPFGPSKYNAGKMMPVRDNLGCVRYLEFGNVPFTEEIKNYNRERLQERAKFEGRDVSFQMVIDDIFAVGKGRLIGRPE val_WT_idx004469 val +l-cysteine Nc1ncnc2c1ncn2[C@@H]1O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O MKIGIIGAMEEEVTLLRDKIENRQTISLGGCEIYTGQLNGTEVALLKSGIGKVAAALGATLLLEHCKPDVIINTGSAGGLAPTLKVGDIVVSDEARYHDADVTAFGYEYGQLPGCPAGFKADDKLIAAAEACIAELNLNAVRGLIVSGDAFINGSVGLAKIRHNFPQAIAVEMEATAIAHVCHNFNVPFVVVRAISDVADQQSHLSFDEFLAVAAKQSSLMVESLVQKLAHG val_WT_idx011436 val +3alpha-hydroxy-5beta-pregnane-20-one N=C(O)CC[C@H](N)C(=O)O MNVFFMFSLLFLAALGSCADDRNPLAECFQENDYEEFLEIARNGLKATSNPKHVVIVGAGMAGLSAAYVLAGAGHQVTVLEASERPGGRVRTYRNEEAGWYANLGPMRLPEKHRIVREYIRKFDLRLNEFSQENDNAWYFIKNIRKKVGEVKKDPGLLKYPVKPSEAGKSAGQLYEESLGKVVEELKRTNCSYILNKYDTYSTKEYLIKEGDLSPGAVDMIGDLLNEDSGYYVSFIESLKHDDIFAYEKRFDEIVDGMDKLPTAMYRDIQDKVHFNAQVIKIQQNDQKVTVVYETLSKETPSVTADYVIVCTTSRAVRLIKFNPPLLPKKAHALRSVHYRSGTKIFLTCTTKFWEDDGIHGGKSTTDLPSRFIYYPNHNFTNGVGVIIAYGIGDDANFFQALDFKDCADIVFNDLSLIHQLPKKDIQSFCYPSVIQKWSLDKYAMGGITTFTPYQFQHFSDPLTASQGRIYFAGEYTAQAHGWIDSTIKSGLRAARDVNLASENPSGIHLSNDNEL val_WT_idx001786 val +acetate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MKESLKDRIRLWKRLYVNAFENALNAIPNVKGVLLAYNTNIDAIKYLDKDDLEKRVTEIGKEKVFEIIENPPEKISSIEELLGGILRSIKLGKAMEWFVESEEVRRYLREWGWDELRIGGQAGIMANLLGGVYRIPTIVHVPQNPKLQAELFVDGPIYVPVFEGNKLKLVHPKDAIAEEEELIHYIYEFPRGFQVFDVQAPRENRFIANADDYNARVYMRREFREGFEEITRNVELAIISGLQVLKEYYPDGTTYRDVLDRVESHLNILNRYNVKSHFEFAYTANRRVREALVELLPKFTSVGLNEVQLASIMEIIGDEELAKEVLEGHIFSVIDAMNVLMDETGIERIHFHTYGYYLALTQYRGEEVRDALLFASLAAAAKAMKGNLERIEQIRDALSVPTNERAIVLEEELEKEFTEFENGLIDMVDRQLAFVPTKIVASPKSTVGIGDTISSSAFVSEFGMRKR val_MD_idx005957 val +atp N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MTQRVALVTGAMGGIGTAICQELAKAGHKVVAAYHPEFDKPEEWTKAMAEAGFNDFICVAGDVSDYDSCVALTAEAEAKAGPIDILVNNAGITRDKMFARMELAQWNAVISTNLSSLFNMTKQVSAKMAERGWGRIINISSLNGLKGQAGQTNYSAAKAGVIGFTKALAAEVAAKGVTVNAICPGYVATPMVMAIKPEILQGIVDTVPMKRLAKPEEIGGACAYLASDIAGFMTGSTMNICGGLYYQ val_WT_idx005622 val +nad+ CCC(=O)C(O)CC MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAHVVAVSRTQADLDSLVSECPGVETVCVDLADWEATEQALSSVGPVDLLVNNAAVALLQPFLEVTKEAFDMSFNVNLRAVIQVSQIVARGMIARGAPGAIVNVSSQASQRALANHSVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTSMGRTNWSDPHKAKVMLDRIPLGKFAEVENVVDAILFLLSHRSNMTTGSTLPVDGGFLVT val_WT_idx000183 val +hydroxypyruvate O=P(O)(O)OC[C@@H](O)[C@H]1O[C@@H](OP(=O)(O)O)[C@@H](O)[C@@H](O)[C@@H]1O MRLQDIDVTGFETLLLDRDGVVNRLRPDDYVKKWEEFEFLPGVLEILKAWNTHFKYIFIVTNQRGVGKEIMSEEDLKHIHERMISEVKNYGGRIDRIYYCTALTDSDINRKPGIGMFLQILRDYPDIDKAKCLMIGDSDSDIKFAKNCGIVGIKVI val_WT_idx010862 val +nadh Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O MEEKLKKTKIIFVVGGPGSGKGTQCEKIVQKYGYTHLSTGDLLRSEVSSGSARGKKLSEIMEKGQLVPLETVLDMLRDAMVAKVNTSKGFLIDGYPAEVQQGEEFERRIGQPTLLLYVDAGPETMTQRLLKRGETSGRVDDNEETIKKRLETYYKATEPVIAFYEKRGIVRKVNAEGSVDSVFSQVCTHLDALK val_MD_idx001546 val +d-glucuronate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MTATPEVQKSIEEVYTKLQGASDCSSLLKKHLTKDVVAKNKSKKTRLGATLLDVIQSGGENLDSGVGIYAPDAESYTLFADLFNPVIEEYHNGFKATDTQPAMDLGEKNVGELADLDPEGKFIVSTRIRCGRSLQGYPFNPCLSETNYKMMETRMKEIFNSITDPELKGTYYPLTGMDEETKKKLIADHFLFKEGDRFLKAANANRYWPNGRGIFHNEKKTFLVWVNEEDHLRIISMQNGGNVGEVLARLIKGLNLVAAKAPFARHPRLGWLTFCPTNLGTTVRASVHIKLPKISAKDDFKKICSDMKLQIRGIHGEHSESKEGIYDISNKQRLGLTEYQAVRQMYDGLKKLIELEKAAA val_WT_idx009919 val +h+ C[N+](C)(C)[C@@H](Cc1cnc[nH]1)C(=O)[O-] MTGVAVPHRAELARQLIDARNRTLRLVDFDDAELRRQYDPLMSPLVWDLAHIGQQEELWLLRGGDPRRPGLLEPAVEQLYDAFVHPRASRVHLPLLSPAQARRFCATVRSAVLDALDRLPEDADTFAFGMVVSHEHQHDETMLQALNLRSGEPLLGSGTALPPGRPGVAGTSVLVPGGPFVLGVDLADEPYALDNERPAHVVDVPAFRIGRVPVTNAEWRAFIDDGGYRQRRWWSDAGWAYRCEAGLTAPQFWNPDGTRTRFGHVEDIPPDEPVQHVTYFEAEAYAAWAGARLPTEIEWEKACAWDPATGRRRRYPWGDAAPTAALANLGGDALRPAPVGAYPAGASACGAEQMLGDVWEWTSSPLRPWPGFTPMIFQRYSQPFFEGAGSGDYRVLRGGSWAVAADILRPSFRNWDHPIRRQIFAGVRLAWDVDRQTARPGPVGGC val_MD_idx003877 val +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) CC(=O)c1ccccc1O MGEIESYCNKELGPLPTKAPTLSKNVLDLFSLKGKVASVTGSSGGIGWAVAEAYAQAGADVAIWYNSDDADEKAEHLQKTYGVHSKAYKCNISDPKSVEETISQQEKDFGTIDVFVANAGVTWTQGPEIDVDNYDSWNKIISVDLNGVYYCSHNIGKIFKKNGKGSLIITSSISGKIVNIPQLQAPYNTAKAACTHLAKSLAIEWAPFARVNTISPGYIDTDITDFASKDMKAKWWQLTPLGREGLTQELVGGYLYLASNASTFTTGSDVVIDGGYTCP val_MD_idx002629 val +nadh NCCCC[C@H](N)C(=O)O MNDFLLLLLVLFLGVPRSENHVINLEECFQEPEYENWLATASHGLTKTLNPKKIVIVGAGISGLTAAKLFREAGHEVVILEASDRVGGRIKTHREDGWYVDVGPMRVPQTHRIVREYIKKFNISLNPFRQTDENAWYLIKHVRQKMSANNPENFGYQLNPNERGKSASQLFDETLDKVTDDCTLQKEKYDSFSTKEYLIKEGKLSTGAVEMIGDFLNEEAGFHNSFLISVMDHFLFLNNSFDEITGGFDQLPERFFKDMDSIVHLNSTVEKIVHINNKVTVFYEGLSTNMRLVADYVLITATARATRLIKFVPPLSIPKTRALRSLIYASATKIILVCTDKFWEKDGIHGGRSITDLPSRVIYYPNHDFTNGIGVLLASYTWYSDSEFYTTLSDEKCVDVVMDDLVEIHNVSKDYLKSVCGKHVVQKWALDQYSMGAFSTYTPYQITHYSQMLAQNEGRIYFAGEYTAHPHGWIETSMKSAIREAINIHNA val_WT_idx001794 val +isocitrate C[C@H](O)[C@H](N)C(=O)O MLKREMNIADYDAELWQAMEQEKVRQEEHIELIASENYTSPRVMQAQGSQLTNKYAEGYPGKRYYGGCEYVDIVEQLAIDRAKELFGADYANVQPHSGSQANFAVYTALLEPGDTVLGMNLAHGGHLTHGSPVNFSGKLYNIVPYGIDATGHIDYADLEKQAKEHKPKMIIGGFSAYSGVVDWAKMREIADSIGAYLFVDMAHVAGLVAAGVYPNPVPHAHVVTTTTHKTLAGPQGGLILAKGGSEELYKKLNSAVFPGGQGGPLMHVIAGKAVALKEAMEPEFKTYQQQVAKNAKAMVEVFLERGYKVVSGGTDNHLFLVDLVDKNLTGKEADAALGRANITVNKNSVPNDPKSPFVTSGIRVGTPAITRRGFKEAEAKELAGWMCDVLDSINDEAVIERIKGKVLDICARYPVYA val_MD_idx002099 val +adenine NCCCCNCCCN=C(O)CN=C(O)[C@H](CS)N=C(O)CC[C@H](N)C(=O)O MASAERVPVSFNKPGRVPFGEVQGYAPGHIPAYSNKHDHFFSGERSIDDNVFCGFKYQCVEFARRWLLERKGLVLPDVNWACHIFKLKSVKDAATAEEVPVIAVRNGTEAKPEPDTLIIYPSSDVNTVGHVGAITEVGDDYVCIADQNYRFHKWEASYSYKLKLQHKDGVWTIIDDIDPNDVEIPLGWVTFPGYENRPEGAAPPALHPSLHFQPPEEPYLVRKTYEPTETKANWLDLNDPAEKLFVEEFGMDVSRSRLEETTVNYYECDHEFHLRCIAYGTQLHDYFMEATAQVINDDERLRIFKIPEELWPRMRHSWKYQQTYISGRFDFAYNNETHQMKCFEYNADSASTLLECGRIQQKWAESVGLDKEGTRGSGWAVERNLRTAWATCGATGRVHFLVDEDKEEQYTALYCLQAAEAVGLEGKLCVMYDEFRFNEEGYVVDSDGVRVRNIWKTWMWESAISDYFAAQAERGADWKATPADKVRLCDLMLGKDWDILYFEPMWKLIPSNKAILPIIYHNHPDHPAILRAEYELTDELRAVGYARKPIVGRVGRNVTITDGTGEVHAESGGNFGERDMIYQELFSLTKQDGYYAIIGGWMLGDAFSGTGIREDKSIITGLDSPFAAIRIKINAIPRPLTHKDLDKLAEDE val_WT_idx014072 val +geraniol N=c1nc(O)c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]5[C@@H](O)[C@H](n6cnc7c(O)nc(=N)[nH]c76)O[C@@H]5COP(=O)(O)O[C@H]4[C@H]3O)c2[nH]1 MSARILVVDDIEANVRLLEAKLTAEYYEVSTAMDGPTALAMAARDLPDIILLDVMMPGMDGFTVCRKLKDDPTTRHIPVVLITALDGRGDRIQGLESGASDFLTKPIDDVMLFARVRSLTRFKLVIDELRQREASGRRMGVIAGAAARLDGLGGRVLIVDDNERQAQRVAAELGVEHRPVIESDPEKAKISAGGPVDLVIVNAAAKNFDGLRFTAALRSEERTRQLPVLAMVDPDDRGRMVKALEIGVNDILSRPIDPQELSARVKTQIQRKRYTDYLRNNLDHSLELAVTDQLTGLHNRRYMTGQLDSLVKRATLGGDPVSALLIDIDFFKKINDTFGHDIGDEVLREFALRLASNVRAIDLPCRYGGEEFVVIMPDTALADALRIAERIRMHVSGSPFTVAHGREMLNVTISIGVSATAGEGDTPEALLKRADEGVYQAKASGRNAVVGKAA val_WT_idx010143 val +chanoclavine-i CCCCCCCCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1 MPLDPEVRNFLQVYYKANIIDFTKYQFQEIRQKVNELLAKAVPKDPVGETRDMKIKLEDYELPIRIYSPIKRTNNGLVMHFHGGAWILGSIETEDAISRILSNSCECTVISVDYRLAPEYKFPTAVYDCFNAIVWARDNAGELGIDKDKIATFGISAGGNLVAATSLLARDNKLKLTAQVPVVPFVYLDLASKSMNRYRKGYFLDINLPVDYGVKMYIRDEKDLYNPLFSPLIAEDLSNLPQAIVVTAEYDPLRDQGEAYAYRLMESGVPTLSFRVNGNVHAFLGSPRTSRQVTVMIGALLKDIFK val_WT_idx010414 val +cefotaxime N[C@@H](CC(=O)O)C(=O)O MSKDYQSLANLSPFELKDELIKIASGDGNRLMLNAGAGNPNFLATTPRRAFFRLGLFAAAESELSYSYMNTVGVGGLAKIEGIEGRFERYIAENRDQEGVRFLGKSLSYVRDQLGLDPAAFLHEMVDGILGCNYPVPPRMLNISEKIVRQYIIREMGADAIPSESVNLFAVEGGTAAMAYIFESMKVNGLLKAGDKVAIGMPVFTPYIEIPELAQYALEEVAINADPALNWQYPDSELDKLKDPAIKIFFCVNPSNPPSVKMDERSLERVRKIVAEHRPDLMILTDDVYGTFADGFQSLFAICPANTLLVYSFSKYFGATGWRLGVVAAHKENIFDLALGRLPESEKTALDDRYRSLLPDVRSLKFLDRLVADSRAVALNHTAGLSTPQQVQMTLFSLFALMDESDQYKHTLKQLIRRREATLYRELGTPPQRDENAVDYYTLIDLQDVTSKLYGEAFSKWAVKQSSTGDMLFRIADETGIVLLPGRGFGSDRPSGRASLANLNEYEYAAIGRALRQMADELYAQYTQQGNKR val_MD_idx007791 val +nad+ N=c1nc(O)c2nc(O)n([C@H]3C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O3)c2[nH]1 MTASAQPRGRRPGVGVGVVVTSCKHPRCVLLGKRKGSVGAGSFQLPGGHLEFGETWEECAQRETWEEAALHLKNVHFASVVNSFIEKENYHYVTILMKGEVDVTHDSEPKNVEPEKNESWEWVPWEELPPLDQLFWGLRCLKEQGYDPFKEDLNHLVGYKGNHL val_WT_idx003909 val +5beta-pregnane-3,20-dione O=CC(O)CO MASHLVLYTGAKMPILGLGTWKSPPGKVTEAVKVAIDLGYRHIDCAHVYQNENEVGLGLQEKLQGQVVKREDLFIVSKLWCTDHEKNLVKGACQTTLRDLKLDYLDLYLIHWPTGFKPGKDPFPLDGDGNVVPDESDFVETWEAMEELVDEGLVKAIGVSNFNHLQVEKILNKPGLKYKPAVNQIEVHPYLTQEKLIEYCKSKGIVVTAYSPLGSPDRPWAKPEDPSLLEDPRIKAIAAKYNKTTAQVLIRFPMQRNLIVIPKSVTPERIAENFQVFDFELSPEDMNTLLSYNRNWRVCALMSCASHKDYPFHEEY val_WT_idx000495 val +o-phospho-l-serine CCSC[C@H](N)C(=O)O MSDCRTYGFNTQIVHAGQQPDPSTGALSTPIFQTSTFVFDSAEQGAARFALEESGYIFTRLGNPTTDALEKKLAVLERGEAGLATASGISAITTTLLTLCQQGDHIVSASAIYGCTHAFLSHSMPKFGINVRLVDAGKPEEIRAAMRPETKVVYIETPANPTLSLVDIETVAGIAHQQGALLVVDNTFMSPYCQQPLQLGADIVVHSVTKYINGHGDVIGGIIVGKQEFIDQARFVGLKDITGGCMSPFNAWLTLRGVKTLGIRMERHCENALKIARFLEGHPSITRVYYPGLSSHPQYELGQRQMSLPGGIISFEIAGGLEAGRRMINSVELCLLAVSLGDTETLIQHPASMTHSPVAPEERLKAGITDGLIRLSVGLEDPEDIINDLEHAIRKATF val_MD_idx008492 val +arachidonate CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O MTSKVPVFRLDDLKSGKVLTELAEAVTTKGIFYLTESGLVDDDHTSARETCVDFFKNGSEEEKRAVTLADRNARRGFSALEWESTAVVTETGKYSDYSTCYSMGIGGNLFPNRGFEDVWQDYFDRMYGAAKDVARAVLNSVGAPLAGEDIDDFVECDPLLRLRYFPEVPEDRVAEEEPLRMGPHYDLSTITLVHQTACANGFVSLQCEVDGEFVDLPTLPGAMVVFCGAVGTLATGGKVKAPKHRVKSPGRDQRVGSSRTSSVFFLRPKPDFSFNVQQSREWGFNVRIPSERTTFREWLGGNYVLMRRDKPAAAEAAVPAAAPVSTAAPIAT val_MD_idx003810 val +guaiacol N=C(O)CC[C@H](N)C(=O)O MAELKFKTKAQNLKNLQTKLKKAKVLPLVLTSLEELISNEDKVLQDIQTLKANRLIIRSSSLSEDSMKNSNAGAFLSLANIKADSKDELLKALYEVANSMPSKSDEILVQPMLENITLCGVGFSVDKDNFSPYFCLQYDENGSNSSITDGSSKSAKTYYHYRNYLEFKDIRLQKIIELIKELEVLYDCHFLDVEFAFAIQDDKEELFCLQVRPLVMHEKNNLFHSLPKEALYRFYKRFESLKESRSRVLGDKAIFGVMPDWNPAEIIGLRPKRLAFSLYKEIITDNIWAYQRDNYGYRDLRSHPLIHSFLGIPYVDVRLSFNSFIPKKLDENIAQKLVNFYLDKLNKNHELHDKIEFNIVYSCYDFNSSKKLEELLNHGFNENEIKRLEFSLLELTNKIINPRSGFYLKDIQKAYKLKERYDGIINSNFSLIDKIYWLIEECKRYGTLPFAGVARAAFVAMQLLNSLVEIDFITKEEKDDFLNSLNTVSKNLSKQTNHLNFHNKDQFLKDFGHLRAGTYNILSPRYDEDFELYFDADQKDSKVYLQDKAFVFSKEKTRALNALLKEHGLEINACEFFDFLKQAIEGRELVKFEFTRLLSKAIVYIEELGKYYDIEKEDLAHLDIKSILNLYSSLYSINPKEQFIEEINRNKKEYELTQAIKLPSLLCNADEIFSFYNHSIIPNFITQKSITAFTAKENDKDLEGKIVLIYAADPGYDYLFTKNIAGLITCYGGANSHMAIRASELGMPAVIGVGEENFEKYLKAKKINIECESEQIFCL val_WT_idx002769 val +4-methylumbelliferyl-beta-d-xylopyranoside O=[N+]([O-])c1ccc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)cc1 MNVASRVVVNADRVKGTINRNIYGHFSEHLGRCIYEGLWVGEDSPIPNTNGIRNDVLEALKQMKIPVLRWPGGCFADEYHWKDGVGPREKRKRMVNTHWGGVIENNHFGTHEFMMLCELLGCEPYISGNVGSGTVQEMSEWVEYITFDGESPMANWRRENGREKPWRIKYWGVGNENWGCGGNMRAEYYADLYRQFQTYLRNYGDNKLHKIACGANTADYHWTEVLMKQAAPFMHGLSLHYYTVPGPWEKKGPATGFTTDEWWVTLKKALFMDRLVTKHSAIMDVYDPDKRIDLIVDDWGTWYDVEPGTNPGFLYQQNSIRDALVAGATLHIFHRHCDRVRMANIAQLVNVLQSVILTEGERMLLTPTYHVFNMFKVHQDAELLDTWESVERTGPEGELPKVSVSASRAADGKIHISLCNLDFETGASVDIELRGLNGGVSATGTTLTSGRIDGHNTFDEPERVKPAPFRDFKLEGGHLNASLPPMSVTVLELTAG val_MD_idx007057 val +l-alanine OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O MRYGYFDEKAREYVITRPDTPTPWINYIGNGKYGGIVTNTGGGYSFHKDPQNRRITRYRYNNLPTDRPGRYIYVRDRLTGEYWNPGYQPVQRKLDSYRCRHGMGYTVLEGEYKGIAADVTYFVPDDRDFEIWLVQIRNLCHVERNLQVFSYAEFCFWDAIMDQQNVDWVQQINQGRYEDRLITWHPHHFKDACAFFATNAEINSFDTNLEAFIGRYRCESNPIAVETGACSNSVSYRMNGVGAFCIDVNLKPGEEREIIFILGFTENKSTIRDEIRDYLNVEYAKEALKRLKDSWEEYLDKLQIETPDRETNLFVNTWNQYQCKITFNWSRFVSMYSWGLGRGIGIRDSAQDTLGVMHSIPELAGGLIKRLIHCQYTDGRVYHLFFPLTGEGGIGDAPVVKFDWYSDDHLWLPIAANAYLKETANFDFFQSVVPYNDNKTEGTVWEHLNRAMEFTYNHRGPHALPYSRADWNDTLNLDMGNGIAETLFTSMLFSEPPLKRFRCRISDKRIATKYRYWYDEMKQAINEWCWDGEWYIRAFDDEGNVLGSGKNRYGKIFINSQSWAVLSMVAPEEYAKKCLESVYRHLNTKYGIVKVYPAYPEYNPKIGGMTTYPPGAKENGGIFAHTNPWVMIAECMMGNGRRAYQYYRQILPLTRNDDADLLEVEPYVYCQNILGKEHPQFGIGRNSWLTGTAAWNMVAVSQYILGIRPEYDGLTVDPCIPPDWKGFKVRRIFRGCVYNIEVRNPEGVRRCEKNCRRGVETDKIPVKPAGTVCECVVIMG val_WT_idx008872 val +1-palmitoylglycerol 3-phosphate O=P(O)(O)OC[C@H]1O[C@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O MTETVTDQGKQRSSKLQKNEAAKDEQVEGKGKETLESGTDKSAEQNSSLLVGQPDVIDNDNVQTVDDFKNLMYKMQETRRAIVFALLNEKDLTKDDVEILKRAYEKLTDNQTHSFQREMCTLTTKLSVNIGDETRGLEKDLKYLDALMNIRREEPNLLWPIIMSRVDLFSILANYHPKGKETFLKEYEDTVKFLKTFISSEAITGKKPIFITDWDGTMKDYCSQYATNLQPVYSAVGMTRFAASFTRISAVLTAGPLRGPGILDLTAMPIDGPVMFSGSWGREWWLSGKRVVHQDGITDEGFNALQRLDDEMKDLLHTSDYAPFALVGSGVARKVDRLTLGVQTVCHHVTSELSNRYQMAVKERMHRVDPNSQILVFDPSTELEVEVVAHNSGIIWNKGNGVERLIKSLGDSLQSPGKILICGDTLSDIPMVRQAVKQNPDGVLAIFVGAKMSLREEVKQVIGDESRCCFVSCPDVIHAAMSQILNEHCIGK val_MD_idx006787 val +atp CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O MLKVAVVGIGVMGYNHARIYNELQKDGNVELVGLSDMNKDRLNEVSEEFGVKAFSNYMDLLEEDLDAVSIVVPTFLHKEVALPFIKKGISVLIEKPIADTIENANEIIAEAEKNNVILSVGHVERFNPAVLKLKEHVEKGNLGDIVTMTAKRVGPMTTRIADAGVILDLAVHDIDVMAFLANSKVKHVHALAKNVKHPNNNAEDYALIISSFENSIDGIIEVNRLTPHKTRTLNIVGTKGIAYLDYMNQDLTLYDEEWVKTAKINKEEPLKKEIAHFVDCVQNNKQPLVTGLDGLNALETAIYALKSSNGN val_WT_idx005662 val +dimethylsulfoniopropionate CC(C)=CCC/C(C)=C/COP(=O)(O)OP(=O)(O)O MNHHLIITPIFHLQIMLPVATLKRPPPPAATCSIYSFSRGTPSLVSKARLSTAAVGGMKNEPSPNHYSDISSSDLNLTRRSGNYGPTMWDFEYIQSIHNDYTEKKYMNRLNKLKEEMKKMIMAEGSQELEKLELIDNLQRLGVSYHFKHEIMQILSSIKQHSTPADSLYATALKFRLFREYGFHISQEIFGGLSETHTEDTKGMLYLYEASFLATEGESELEKARNWTEKHLREYLENKNDDQNVAELVHHALELPLHWRMLRIEARWFINFYKKKQDMIPLLLELAILDFNIVQAAHIEDLKYVARWWKETCLAENLPFARDRLVENFFWTIGVNFLPQYGYFRRIETKVNALVTTIDDVYDVFGTMDELQCFTHAFQRWNIDELDNLPDNMKMCYFALDNFINEVAGDAFEEHRVPILSYLRNAWTDLCKAYLREAKWYFSKYIPTMEEYMDNAWISISAPVILVHAYFLVANPVNKEVLHYLENYHDIIRWSALILRLANDLGTSSEELKRGDVPKSIQCYMNEKKVSEEEARQHIRLLISETWKKLNEAHNVAAHPFPKMFVKCAMNLARMAQCMYQHGDGHGHGDLNSETTNHIMALLFESIPPA val_WT_idx013100 val +atp C[C@H](O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MKVTVIGSGVMGHGIAELAAIAGNEVWMNDISTEILQQAMERIKWSLSKLRESGSLKEGVEQVLARIHPETDQAQALKGSDFVIEAVKEDLELKRTIFRNAEAHASPSAVLATNTSSLPISEIASVLKSPQRVVGMHFFNPPVLMPLVEIVRGKDTSDEVVKTTAEMAKSMNKETIVVKDVPGFFVNRVLLRIMEAGCYLVEKGIASIQEVDSSAIEELGFPMGVFLLADYTGLDIGYSVWKAVTARGFKAFPCSSTEKLVSQGKLGVKSGSGYYQYPSPGKFVRPTLPSTSKKLGRYLISPAVNEVSYLLREGIVGKDDAEKGCVLGLGLPKGILSYADEIGIDVVVNTLEEMRQTSGMDHYSPDPLLLSMVKEGKLGRKSGQGFHTYAHEEAKYSTIVVRVEPPLAWIVLNRPTRYNAINGDMIREINQALDSLEEREDVRVIAITGQGRVFSAGADVTEFGSLTPVKAMIASRKFHEVFMKIQFLTKPVIAVINGLALGGGMELALSADFRVASKTAEMGQPEINLGLIPGGGGTQRLSRLSGRKGLELVLTGRRVKAEEAYRLGIVEFLAEPEELESEVRKLANAIAEKSPLAVASAKLAYKLGEETHIWTGTSLEASLFGLLFSTKDFEEGVRAFLEKRKPNFRGE val_WT_idx005589 val +ceftazidime O=C(O)c1cc(O)nc(=O)n1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O MRSRRVDVMDVMNRLILAMDLMNRDDALRVTGEVREYIDTVKIGYPLVLSEGMDIIAEFRKRFGCRIIADFKVADIPETNEKICRATFKAGADAIIVHGFRGADSVRACLNVAEEMGREVFLNTEMSHPGAEMFIQGAADEIARMGVDLGVKNYVGPSTRPERLSRLREIIGQDSFLISPGVGAQGGDPGETLRFADAIIVGRSIYLADNPAAAAAGIIESIKDLLNP val_MD_idx007837 val +cyclohexanemethylamine N=C(N)NCCC[C@H](N)C(=O)O MQEVHDYGIKFWSNNEFKIEKGLVKVCHGKNPSLLEIVQSVRDKGYRGPLLVRFPHLVQKQIKSLFDAFSSAIKEYQYSGAFKAVFPLKVNQMPSFVFPLVQGAKGLNYGLEAGSKSELIIAMSYTNPKAPITVNGFKDKEMIELGFIAKSMQHEITLTIEGLNELKTIIAVAKQNEFLACPKIGIRIRLHSTGTGVWAKSGGINSKFGLSSTEVLEAMRLLEENDLLEHFHMIHFHIGSQISDISPLKKALREAGNLYAELRKMGAKNLNSVNIGGGLAVEYTQHKHHQDKNYTLEEFSADVVFLLREIVKNKQEIEPDIFIESGRYISANHAVLVAPVLELFSHEYNEKSLKIKENNNPPLIDEMLDLLANINEKNAIEYLHDSFDHTESLFTLFDLGYIDLIDRSNTEVLAHLIVKKAVQLLYVKDHNDILRIQEQVQERYLLNCSFFQSLPDYWGLRQNFPVMPLNKLDEKPTRSASLWDITCDSDGEIAFDSTKPLFLHDIDIDEEEYFLAFFLVGAYQEVLGMKHNLFTHPTEFSVVFDEKGDYEVEDICEAQTILDVLDDLDYDTKEIERLLKQKIEDNNQLDMEEKKEIMGRLYVMLSENGYLRTIS val_WT_idx012606 val +h2o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val_WT_idx003208 val +arachidonate N=C(N)NCCC[C@H](N)C(=O)O MSLRGSLSRLLQTRVHSILKKSVHSVAVIGAPFSQGQKRKGVEHGPAAIREAGLMKRLSSLGCHLKDFGDLSFTPVPKDDLYNNLIVNPRSVGLANQELAEVVSRAVSDGYSCVTLGGDHSLAIGTISGHARHCPDLCVVWVDAHADINTPLTTSSGNLHGQPVSFLLRELQDKVPQLPGFSWIKPCISSASIVYIGLRDVDPPEHFILKNYDIQYFSMRDIDRLGIQKVMERTFDLLIGKRQRPIHLSFDIDAFDPTLAPATGTPVVGGLTYREGMYIAEEIHNTGLLSALDLVEVNPQLATSEEEAKTTANLAVDVIASSFGQTREGGHIVYDQLPTPSSPDESENQARVRI val_WT_idx003816 val +nadp+ O=P(=O)[O-] MLPKLVITHRVHDEILQLLAPHCELMTNQTDSTLTREEILRRCRDAQAMMAFMPDRVDADFLQACPELRVVGCALKGFDNFDVDACTARGVWLTFVPDLLTVPTAELAIGLAVGLGRHLRAADAFVRSGEFQGFQPQFYGTGLDNATVGILGMGAIGLAMADRLQGWGATLQYHEAKALDTQTEQRLGLRQVACSELFASSDFILLALPLNADTQHLVNAELLALVRPGALLVNPCRGSVVDEAAVLAALERGQLGGYAADVFEMEDWARADRPRLIDPALLAHPNTLFTPHIGSAVRAVRLEIERCAAQNIIQVLAGARPINAANRLPKAEPAAC val_MD_idx004134 val +menadione COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O MLARRSFLQAAAGSLVLGLARAQGPSFPEPKVVRSQGGLLSLKLSATPTPLALAGQRATLLTYGGSFPGPTLRVRPRDTVRLTLENRLPEPTNLHWHGLPISPKVDDPFLEIPPGESWTYEFTVPKELAGTFWYHPHLHGRVAPQLFAGLLGALVVESSLDAIPELREAEEHLLVLKDLALQGGRPAPHTPMDWMNGKEGDLVLVNGALRPTLVAQKATLRLRLLNASNARYYRLALQDHPLYLIAADGGFLEEPLEVSELLLAPGERAEVLVRLRKEGRFLLQALPYDRGAMGMMDMGGMAHAMPQGPSRPETLLYLIAPKNPKPLPLPKALSPFPTLPAPVVTRRLVLTEDMMAARFFINGQVFDHRRVDLKGQAQTVEVWEVENQGDMDHPFHLHVHPFQVLSVGGRPFPYRAWKDVVNLKAGEVARLLVPLREKGRTVFHCHIVEHEDRGMMGVLEVG val_WT_idx001032 val +chorismate CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS MQTVHEMLRRAVSRVPHRWAIVDAARSTFDICRTGETSRNEGSATARLWPQPARPLAVVSGNSVEAVIAVLALHRLQAVPALMNPRLKPAEISELVARGEMARAVVANDAGVMEAIRTRVPSVCVLALDDLVSGSRVPEVAGKSLPPPPCEPEQAGFVFYTSGTTILPKGAVIPQRAAESRVLFMATQAGLRHGSHNVVLGLMPLYHTIGFFAVLVAAMAFDGTYVVVEEFDAGNVLKLIERERVTAMFATPTHLDALTTAVEQAGARLESLEHVTFAGATMPDTVLERVNRFIPGEKVNIYGTTEAMNSLYMRAVRIAGTVMRPGFFSEVRIVRVGGDVDDGCPTVKRASWRWRRRMRPFQATLTNLRLLQKSFRKAGTGRAICVRDGSGNIVVLGRVDDMIISGGENIHPSEVERILAAAPGVAEVVVIGVKDERWGQSVVACVVLQPGASASAERLDAFCRASALADFKRPRRYVFLDELPKSAMNKVLRRQLMQHVSATSSAAVVPAPAVKQRTYAPSGRAIAR val_MD_idx009187 val +nadp+ O=C([O-])C[C@H](O)C(=O)[O-] MSNKPFHYQAPFPLKKDDTEYYLLTSEHVSVSEFEGQEILKVAPEALTLLARQAFHDASFMLRPAHQQQVADILRDPEASENDKYVALQFLRNSDIAAKGVLPTCQDTGTAIIVGKKGQRVWTGGGDEAALARGVYNTYIEDNLRYSQNAPLDMYKEVNTGTNLPAQIDLYAVDGDEYKFLCIAKGGGSANKTYLYQETKALLTPGKLKNYLVEKMRTLGTAACPPYHIAFVIGGTSAETNLKTVKLASAKYYDELPTEGNEHGQAFRDVELEKELLIEAQNLGLGAQFGGKYFAHDIRVIRLPRHGASCPVGMGVSCSADRNIKAKINRQGIWIEKLEHNPGKYIPEELRKAGEGEAVRVDLNRPMKEILAQLSQYPVSTRLSLNGTIIVGRDIAHAKLKERMDNGEGLPQYIKDHPIYYAGPAKTPEGYASGSLGPTTAGRMDSYVDQLQAQGGSMIMLAKGNRSQQVTDACKKHGGFYLGSIGGPAAVLAQGSIKSLECVEYPELGMEAIWKIEVEDFPAFILVDDKGNDFFQQIQLTQCTRCVK val_WT_idx004136 val +nadph N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2 MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPGRKNIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNEHSYCFEILERR val_MD_idx000864 val +l-arginine C/C=C/C(C)=O MATGQKLMRAVRVFEFGGPEVLKLRSDIAVPIPKDHQVLIKVHACGVNPVETYIRSGTYSRKPLLPYTPGSDVAGVIEAVGDNASAFKKGDRVFTSSTISGGYAEYALAADHTVYKLPEKLDFKQGAAIGIPYFTAYRALIHSACVKAGESVLVHGASGGVGLAACQIARAYGLKILGTAGTEEGQKIVLQNGAHEVFNHREVNYIDKIKKYVGEKGIDIIIEMLANVNLSKDLSLLSHGGRVIVVGSRGTIEINPRDTMAKESSIIGVTLFSSTKEEFQQYAAALQAGMEIGWLKPVIGSQYPLEKVAEAHENIIHGSGATGKMILLL val_WT_idx007870 val +nadph OC1C(O)C(O)C(O)C(O)C1O MSLRIGVIGTGAIGKEHINRITNKLSGAEIVAVTDVNQEAAQKVVEQYQLNATVYPNDDSLLADENVDAVLVTSWGPAHESSVLKAIKAQKYVFCEKPLATTAEGCMRIVEEEIKVGKRLVQVGFMRRYDSGYVQLKEALDNHVIGEPLMIHCAHRNPTVGDNYTTDMAVVDTLVHEIDVLHWLVNDDYESVQVIYPKKSKNALPHLKDPQIVVIETKGGIVINAEIYVNCKYGFDIQCEIVGEDGIIKLPEPSSISLRKEGRFSTDILMDWQRRFVAAYDVEIQDFIDSIQKKGEVSGPTAWDGYIAAVTTDACVKAQESGQKEKVELKEKPEFYQSFTTVQN val_MD_idx000038 val +alpha-d-glucose 1-phosphate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MPMDFQPTSSHSNWVVQKFGGTSVGKFPVQIVDDIVKHYSKPDGPNNNVAVVCSARSSYTKAEGTTSRLLKCCDLASQESEFQDIIEVIRQDHIDNADRFILNPALQAKLVDDTNKELELVKKYLNASKVLGEVSSRTVDLVMSCGEKLSCLFMTALCNDRGCKAKYVDLSHIVPSDFSASALDNSFYTFLVQALKEKLAPFVSAKERIVPVFTGFFGLVPTGLLNGVGRGYTDLCAALIAVAVNADELQVWKAVDGIFTADPRKVPEARLLDSVTPEEASELTYYGSEVIHPFTMEQVIRAKIPIRIKNVQNPLGNGTIIYPDNVAKKGESTPPHPPENLSSSFYEKRKRGATAITTKNDIFVINIHSNKKTLSHGFLAQIFTILDKYKLVVDLISTSEVHVSMALPIPDADSLKSLRQAEEKLRILGSVDITKKLSIVSLVGKHMKQYIGIAGTMFTTLAEEGINIEMISQGANEINISCVINESDSIKALQCIHAKLLSERTNTSNQFEHAIDERLEQLKRLGI val_MD_idx006310 val +pyruvate Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MKIYLVGGAVRDALLGLPVKDRDWVVVGSTPQEMLDAGYQQVGRDFPVFLHPQTHEEYALARTERKSGSGYTGFTCYAAPDVTLEDDLKRRDLTINALAQDDNGEIIDPYNGLGDLQNRLLRHVSPAFGEDPLRVLRVARFAARYAHLGFRIADETLALMREMTHAGELEHLTPERVWKETESALTTRNPQVFFQVLRDCGALRVLFPEIDALFGVPAPAKWHPEIDTGIHTLMTLSMAAMLSPQVDVRFATLCHDLGKGLTPPELWPRHHGHGPAGVKLVEQLCQRLRVPNEIRDLARLVAEFHDLIHTFPMLNPKTIVKLFDSIDAWRKPQRVEQLALTSEADVRGRTGFESADYPQGRWLREAWEVAQSVPTKAVVEAGFKGVEIREELTRRRIAAVASWKEQRCPKPE val_WT_idx010878 val +arachidonic acid CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O MNVILNRRTFLLASAVVSASYSLGTLAGANRDDASFQDRLAKLEQQLNGRLGVCAIDTANGAQLGYRANERFAMNSTFKVMLASAFLARSQDEPGLLEERLTYTRADLVTYSPVTEKHVSTGMTVAELCAAGIQYSDNTAANVLMKKLGGPEAVTAFARSIGDTHFRLDRWETELNSAIPGDPRDTSTPQAMAMSLQRLALGDMLAADKQHQLQAWLKGNTTGGKRIRAGVPAGWQVGDKTGTGDYGSANDVAILWPPRRAPVVLALYSALENQQAEARNDVLADAARIVAEWVTG val_WT_idx011827 val +isocitrate CCC(=O)C(=O)O MASVHGTTYELLRRQGIDTVFGNPGSNELPFLKDFPEDFRYILALQEACVVGIADGYAQASRKPAFINLHSAAGTGNAMGALSNAWNSHSPLIVTAGQQTRAMIGVEALLTNVDAANLPRPLVKWSYEPASAAEVPHAMSRAIHMASMAPQGPVYLSVPYDDWDKDADPQSHHLFDRHVSSSVRLNDQDLDILVKALNSASNPAIVLGPDVDAANANADCVMLAERLKAPVWVAPSAPRCPFPTRHPCFRGLMPAGIAAISQLLEGHDVVLVIGAPVFRYHQYDPGQYLKPGTRLISVTCDPLEAARAPMGDAIVADIGAMASALANLVEESSRQLPTAAPEPAKVDQDAGRLHPETVFDTLNDMAPENAIYLNESTSTTAQMWQRLNMRNPGSYYFCAAGGLGFALPAAIGVQLAEPERQVIAVIGDGSANYSISALWTAAQYNIPTIFVIMNNGTYGILRWFAGVLEAENVPGLDVPGIDFRALAKGYGVQALKADNLEQLKGSLQEALSAKGPVLIEVSTVSPVK val_MD_idx002072 val +mn2+ CC(=O)C(=O)[O-] MSEQIPKTQKAVVFDTNGGQLVYKDYPVPTPKPNELLIHVKYSGVCHTDLHAWKGDWPLATKLPLVGGHEGAGVVVGMGENVKGWKIGDFAGIKWLNGSCMSCEFCQQGAEPNCGEADLSGYTHDGSFEQYATADAVQAAKIPAGTDLANVAPILCAGVTVYKALKTADLAAGQWVAISGAGGGLGSLAVQYARAMGLRVVAIDGGDEKGEFVKSLGAEAYVDFTKDKDIVEAVKKATDGGPHGAINVSVSEKAIDQSVEYVRPLGKVVLVGLPAHAKVTAPVFDAVVKSIEIKGSYVGNRKDTAEAIDFFSRGLIKCPIKIVGLSDLPEVFKLMEEGKILGRYVLDTSK val_WT_idx007132 val +glyoxylate O=[N+]([O-])c1ccc(OP(=O)(O)Oc2ccc([N+](=O)[O-])cc2)cc1 MRRAVCFPALCLLLNLHAAGCFSGNNDHFLAINQKKSGKPVFIYKHSQDIEKSLDIAPQKIYRHSYHSSSEAQVSKRHQIVNSAFPRPAYDPSLNLLAMDGQDLEVENLPIPAANVIVVTLQMDVNKLNITLLRIFRQGVAAALGLLPQQVHINRLIGKKNSIELFVSPINRKTGISDALPSEEVLRSLNINVLHQSLSQFGITEVSPEKNVLQGQHEADKIWSKEGFYAVVIFLSIFVIIVTCLMILYRLKERFQLSLRQDKEKNQEIHLSPITLQPALSEAKTVHSMVQPEQAPKVLNVVVDPQGRGAPEIKATTATSVCPSPFKMKPIGLQERRGSNVSLTLDMSSLGNIEPFVSIPTPREKVAMEYLQSASRILTRSQLRDVVASSHLLQSEFMEIPMNFVDPKEIDIPRHGTKNRYKTILPNPLSRVCLRPKNVTDSLSTYINANYIRGYSGKEKAFIATQGPMINTVDDFWQMVWQEDSPVIVMITKLKEKNEKCVLYWPEKRGIYGKVEVLVISVNECDNYTIRNLVLKQGSHTQHVKHYWYTSWPDHKTPDSAQPLLQLMLDVEEDRLASQGRGPVVVHCSAGIGRTGCFIATSIGCQQLKEEGVVDALSIVCQLRMDRGGMVQTSEQYEFVHHALCLYESRLSAETVQ val_WT_idx010813 val +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C=CC1 MTETTKTHVILLACGSFNPITKGHIQMFERARDYLHKTGRFIVIGGIVSPVHDSYGKQGLVSSRHRLIMCQLAVQNSDWIRVDPWECYQDTWQTTCSVLEHHRDLMKRVTGCILSNVNTPSMTPVIGQPQNETPQPIYQNSNVATKPTAAKILGKVGESLSRICCVRPPVERFTFVDENANLGTVMRYEEIELRILLLCGSDLLESFCIPGLWNEADMEVIVGDFGIVVVPRDAADTDRIMNHSSILRKYKNNIMVVKDDINHPMSVVSSTKSRLALQHGDGHVVDYLSQPVIDYILKSQLYINASG val_WT_idx010039 val +l-tryptophan C=CCc1ccc(O)cc1 MSKTQEFRPLTLPPKLSLSDFNEFIQDIIRIVGSENVEVISSKDQIVDGSYMKPTHTHDPHHVMDQDYFLASAIVAPRNVADVQSIVGLANKFSFPLWPISIGRNSGFGGAAPRVSGSVVLDMGKNMNRVLEVNVEGAYCVVEPGVTYHDLHNYLEANNLRDKLWLDVPDLGGGSVLGNAVERGVGYTPYGDHWMMHSGMEVVLANGELLRTGMGALPDPKRPETMGLKPEDQPWSKIAHLFPYGFGPYIDGLFSQSNMGIVTKIGIWLMPNPRGYQSYLITLPKDGDLKQAVDIIRPLRLGMALQNVPTIRHILLDAAVLGDKRSYSSRTEPLSDEELDKIAKQLNLGRWNFYGALYGPEPIRRVLWETIKDAFSAIPGVKFYFPEDTPENSVLRVRDKTMQGIPTYDELKWIDWLPNGAHLFFSPIAKVSGEDAMMQYAVTKKRCQEAGLDFIGTFTVGMREMHHIVCIVFNKKDLIQKRKVQWLMRTLIDDCAANGWGEYRTHLAFMDQIMETYNWNNSSFLRFNEVLKNAVDPNGIIAPGKSGVWPSQYSHVTWKL val_MD_idx003386 val +nad+ N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1 MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAQVVAVSRTREDLDSLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVATLQPFLEVTKEACDTSFNVNFRAVVQVSQIVARGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTPMGRANWSDPHKAKVMLDRIPLGKFAEVENVVDTILFLLSNRSSMTTGSALPVDGGFLAT val_WT_idx000163 val +hercynine CCC[C@H](N)C(=O)O MSLRGSLSRLLQTRVHSILKKSVHSVAVIGAPFSQGQKRKGVEHGPAAIREAGLMKRLSSLGCHLKDFGDLSFTPVPKDDLYNNLIVNPRSVGLANQELAEVVSRAVSDGYSCVTLGGDHSLAIGTISGHARHCPDLCVVWVDAHADINTPLTTSSGNLHGQPVSFLLRELQDKVPQLPGFSWIKPCISSASIVYIGLRDVDPPEHFILKNYDIQYFSMRDIDRLGIQKVMERTFDLLIGKRQRPIHLSFDIDAFDPTLAPATGTPVVGGLTYREGMYIAEEIHNTGLLSALDLVEVNPQLATSEEEAKTTANLAVDVIASSFGQTREGGHIVYDQLPTPSSPDESENQARVRI val_WT_idx003818 val +retinol OC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)CO AKPAAENLSLVVHGPGDLRLENYPIPEPGPNEVLLKMHSVGICGSDVHYWQGRIGDFVVKKPMVLGHEASGTVVKVGSLVRHLQPGDRVAIQPGAPRQTDEFCKIGRYNLSPTIFFCATPPDDGNLCRFYKHNANFCYKLPDNVTFEEGALIEPLSVGIHACRRAGVTLGNKVLVCGAGPIGLVNLLAAKAMGAAQVVVTDLSASRLSKAKEVGADFILEISNESPEEIAKKVEGLLGSKPEVTIECTGVETSIQAGIYATHSGGTLVLVGLGSEMTSVPLVHAATREVDIKGVFRYCNTWPMAISMLASKSVNVKPLVTHRFPLEKALEAFETSKKGLGLKVMIKCDPSDQNP val_WT_idx000293 val +d-aspartate O=C(CO)[C@@H](O)[C@@H](O)COP(=O)(O)O MLEDLKRQVLEANLALPKHNLVTLTWGNVSAVDRERGVFVIKPSGVDYSVMTADDMVVVSIETGEVVEGTKKPSSDTPTHRLLYQAFPSIGGIVHTHSRHATIWAQAGQSIPATGTTHADYFYGTIPCTRKMTDAEINGEYEWETGNVIVETFEKQGIDAAQMPGVLVHSHGPFAWGKNAEDAVHNAIVLEEVAYMGIFCRQLAPQLPDMQQTLLDKHYLRKHGAKAYYGQ val_WT_idx004341 val +veratryl alcohol CC(O)=N[C@H]1[C@H](Oc2ccc([N+](=O)[O-])cc2)O[C@H](CO)[C@@H](O)[C@@H]1O MVQKESQAALEERESERNANPAAASGASLEQSVAPAPGEDNPSGAGAAAVVGAAGGARRFLCGVVEGFYGRPWVMEQRKELFRRLQKWELNTYLYAPKDDYKHRMFWREMYSVEEAEQLMTLISAAREYEIEFIYAISPGLDITFSNPKEVSTLKRKLDQVSQFGCRSFALLFDDIDHNMCAADKEVFSSFAHAQVSITNEIYQYLGEPETFLFCPTEYCGTFCYPNVSQSPYLRTVGEKLLPGIEVLWTGPKVVSKEIPVESIEEVSKIIKRAPVIWDNIHANDYDQKRLFLGPYKGRSTELIPRLKGVLTNPNCEFEANYVAIHTLATWYKSNMNGVRKDVVMTDSEDSTVSIQIKLENEGSDEDIETDVLYSPQMALKLALTEWLQEFGVPHQYSSRQVAHSGAKTSVVDGTPLVAAPSLNATTVVTTVYQEPIMSQGAALSGEPSVLTKEEEKKQPDEEPMDMVVEKQEEAEHKNDNQILTEIVEAKMAEELRPMDTDKESMAESKSPEMSMQEDCIPDVAPMQTDEQTQKEQFVPGPNEKPLYTAEPVTLEDLQLLADLFYLPYEHGPKGAQMLREFQWLRANSSVVSVNCKGKDSEKIEEWRSRAAKFEEMCALVMGMFTRLSNCANRTILYDMYSYVWDIKSIMSMVKSFVQWLGCRSHSSAQFLIGDQEPWAFRGGLAGEFQRLLPIDGANDLFFQPPPLTPTSKVYTIRPYFPKDEASVYKICREMYDDGVGFPFQSQPDLIGDKLVGGLLSLSLDYCFVLEDEDGICGYALGTVDVTPFIKKCKISWIPFMQEKYTKPNGDKELSEAEKIMLSFHEEQEVLPETFLANFPSLIKMDIHKKVTDPSVAKSMMACLLSSLKANGSRGAFCEVRPDDKRILEFYSKLGCFEIAKMEGFPKDVVILGRSL val_WT_idx011035 val +atp Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](O)[C@H]1O MIAAGAKSLLGLSMASPKGIFDSNSMSNSRSVVVVRACVSMDGSQTLSHNKNGSIPEVKSINGHTGQKQGPLSTVGNSTNIKWHECSVEKVDRQRLLDQKGCVIWVTGLSGSGKSTLACALNQMLYQKGKLCYILNGDNVRHGLNRDLSFKAEDRAENIRRVGEVAKLFADAGIICIASLISPYRTDRDACRSLLPEGDFVEVFMDVPLSVCEARDPKGLYKLARAGKIKGFTGIDDPYEPPLNCEISLGREGGTSPIEMAEKVVGYLDNKGYLQA val_MD_idx006048 val +atp COC(=O)C(C)(C)CO MKQIAFIGLGHMGAPMATNLLKAGYLLNVFDLVQSAVDGLVAAGASAARSARDAVQGADVVISMLPASQHVEGLYLDDDGLLAHIAPGTLVLECSTIAPTSARKIHAAARERGLAMLDAPVSGGTAGAAAGTLTFMVGGDAEALEKARPLFEAMGRNIFHAGPDGAGQVAKVCNNQLLAVLMIGTAEAMALGVANGLEAKVLAEIMRRSSGGNWALEVYNPWPGVMENAPASRDYSGGFMAQLMAKDLGLAQEAAQASASSTPMGSLALSLYRLLLKQGYAERDFSVVQKLFDPTQGQ val_WT_idx005690 val +nad+ N[C@@H](CCC(O)=N[C@@H](CSCO)C(O)=NCC(=O)O)C(=O)O MANEVIKCKAAVAWEAGKPLSIEEIEVAPPKAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKISVTQGKGLMPDGTSRFTCKGKTILHYMGTSTFSEYTVVADISVAKIDPLAPLDKVCLLGCGISTGYGAAVNTAKLEPGSVCAVFGLGGVGLAVIMGCKVAGASRIIGVDINKDKFARAKEFGATECINPQDFSKPIQEVLIEMTDGGVDYSFECIGNVKVMRAALEACHKGWGVSVVVGVAASGEEIATRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTHNLSFDEINKAFELMHSGKSIRTVVKI val_MD_idx000004 val +nadph CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS MPIRVPDELPAVNFLREENVFVMTTSRASGQEIRPLKVLILNLMPKKIETENQFLRLLSNSPLQVDIQLLRIDSRESRNTPAEHLNNFYCNFEDIQDQNFDGLIVTGAPLGLVEFNDVAYWPQIKQVLEWSKDHVTSTLFVCWAVQAALNILYGIPKQTRTEKLSGVYEHHILHPHALLTRGFDDSFLAPHSRYADFPAALIRDYTDLEILAETEEGDAYLFASKDKRIAFVTGHPEYDAQTLAQEFFRDVEAGLDPDVPYNYFPHNDPQNTPRASWRSHGNLLFTNWLNYYVYQITPYDLRHMNPTLD val_WT_idx002202 val +syringaldazine O=C(CO)COP(=O)(O)O MKKVERFEVPRTIIFGPGALEKTPEVIPPSGRVLIITGKASARKYAERVAELLKQNCEIISYDQVELEKPGFDLVIGIGGGRPLDMAKVYSYIHKKPFVAIPTSASHDGIASPYVSFSLTQRFSKYGKISSSPVAIIADTSIILSAPSRLLKAGIGDLLGKIIAVRDWQLAHRLKGEEYSEYAAHLSLTSYKIAVGNAQKIKNFIREEDVRVLVKALIGCGVAMGIAGSSRPCSGSEHLFAHAIEVRVEKEDEVVHGELVALGTIIMAYLHGINWRRIKRIADIIGLPTSLRQANIDVDLALEALTTAHTLRPDRYTILGDGLSREAAKRALEDVELI val_MD_idx002778 val +n1-acetylspermine O=Cc1cccs1 MVTAHFVLIHTICHGAWIWHKLKPALERAGHKVTALDMAASGIDPRQIEQINSFDEYSEPLLTFLEKLPQGEKVIIVGESCAGLNIAIAADRYVDKIAAGVFHNSLLPDTVHSPSYTVEKLLESFPDWRDTEYFTFTNITGETITTMKLGFVLLRENLFTKCTDGEYELAKMVMRKGSLFQNVLAQRPKFTEKGYGSIKKVYIWTDQDKIFLPDFQRWQIANYKPDKVYQVQGGDHKLQLTKTEEVAHILQEVADAYA val_WT_idx012811 val +2-phospho-d-glycerate Nc1cc(Cl)ccc1O MTLDLDAYFARIGWTGNPRPTLEVLRSLHRAHLIGIPFENLEPVLGSAPSLALDDLEAKLVHGGRGGYCYEHNTLFSAVLRQIGFSVTPLTARVVLGAAPGDIRPRTHMLMRVDVAGEPHPYLADVGFGAVGALLEPIELVEDAELSDAPRRHRLVHAPHHGPLPLWELQAGQGGSWEPQYDFTLDPYEKPDYEVINWFIATHPRSPFRQAVYAQRTRIGSHLALSGLDLVETADDGTIRERRLEDGDEALRVLTDDFGIRLPEGVRLPE val_WT_idx008383 val +nadph C[N+](C)(C)CCOP(=O)(O)OP(=O)([O-])OC[C@H]1O[C@@H](n2ccc(=N)nc2O)[C@H](O)[C@@H]1O MDDKPNPEALSDSSERLFSFGVIADVQFADLEDGFNFQGTRRRYYRHSLLHLQGAIEDWNNESSMPCCVLQLGDIIDGYNAQYNASKKSLELVMDMFKRLKVPVHHTWGNHEFYNFSREYLTHSKLNTKFLEDQIVHHPETMPSEDYYAYHFVPFPKFRFILLDAYDLSVLGVDQSSPKYEQCMKILREHNPNTELNSPQGLSEPQFVQFNGGFSQEQLNWLNEVLTFSDTNQEKVVIVSHLPIYPDASDNVCLAWNYRDALAVIWSHECVVCFFAGHTHDGGYSEDPFGVYHVNLEGVIETAPDSQAFGTVHVYPDKMMLKGRGRVPDRIMNYKKERAFHC val_WT_idx012349 val +nitrocefin CC=O MNIRTKVEQLCARMHDEPQFPTQGLTLFVDLERRETRRKYLPRDVLQTFLGGRGANMYLLYNLLQEERDALDPEVPLIFGAGTLTGDMPAATRGNFTSRSPESDAILDTNGGDYFPSFVKRHGYDHIVLYGLAPQWTLLRIAHDEVQFLDATPYVGLDNLEIPGAIERDFDCTERKDMALARITSAGENLALCSGIMGGIKAIWARGGGGAKMGALRLKAIMVHGKPGEAPKVKELKEHNKVIGKKITSTSVIKNALKQVGTPFLYKPSRVLGALGTMNNQKTAWHESLDADNFDPYRPGMDGCYKCPVHCRNLNDMTPEGKGGWGSAALKGLKGNASYDKAQADVEHGKERTYNGIHNDGQFDKYDKGDGPEYVTVGKFGPMIGLKEPEHVLRLNNILNDLGLDSSSTGSAIAWAMELWQRGIIDASHTGGLDLSWGNYETVEKLLFMTAKREGFGDTIADSSRAVERGKYPKEALDYRMAVKGLFQSDPHDARILKAFALGLSVATRGMDHLRNRVTLEINARINDDAAFKTQLYGGAVVPEPNGYGGKEFAVRRCENTFAVGDSVGMCRFNTKLFNSPTTPDCGDFATQVSTATDVTLSADELNEIGRNITGIERLLNFRLGLRAKDDTLPRRWFDEEIEVGPFKGEKVDRKEFEAMKSRFYTVTGLNAEGVPAADWHEQLAHTMTGFAVRVELPKPLPGAPDKDIVIDEPVSNVIALRDALRRRFPEAQEELGDHSWNVAVNGRMVLSGERETALNDGDRVTLVPIIAGG val_WT_idx007301 val +atp O=C[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O MDIKINDITLGNNSPFVLFGGINVLESLDSTLQTCAHYVEVTRKLGIPYIFKASFDKANRSSIHSYRGVGLEEGLKIFEKVKAEFGIPVITDVHEPHQCQPVAEVCDVIQLPAFLARQTDLVVAMAKTGNVVNIKKPQFLSPSQMKNIVEKFHEAGNGKLILCERGSSFGYDNLVVDMLGFGVMKQTCGNLPVIFDVTHSLQTRDAGSAASGGRRAQALDLALAGMATRLAGLFLESHPDPKLAKCDGPSALPLHLLEDFLIRIKALDDLIKSQPILTIE val_WT_idx009229 val +l-glutamine CCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O MQNILLEVPVGVSGRHVHLTREHLQTLFGPGYELTKLRDVVQPGQFAAKETVTIVGPKGVLEKVRVLGPLRSYTQVEISRTDSFKLGVNPPIRDSGDHEGSPGCVLVGPAGVVTLKQGVIIALRHIHMHTDEAKRYGLKDKDLVTVQVGGERGLIFTNVLVRVNPNFRLEFHVDTDEANACLLNNNDMVQVLTPAAAEALGLVS val_WT_idx008309 val +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O MKKTKIVCTIGPKTESEEMLAKMLDAGMNVMRLNFSHGDYAEHGQRIQNLRNVMSKTGKTAAILLDTKGPEIRTMKLEGGNDVSLKAGQTFTFTTDKSVIGNSEMVAVTYEGFTTDLSVGNTVLVDDGLIGMEVTAIEGNKVICKVLNNGDLGENKGVNLPGVSIALPALAEKDKQDLIFGCEQGVDFVAASFIRKRSDVIEIREHLKAHGGENIHIISKIENQEGLNNFDEILEASDGIMVARGDLGVEIPVEEVIFAQKMMIEKCIRARKVVITATQMLDSMIKNPRPTRAEAGDVANAILDGTDAVMLSGESAKGKYPLEAVSIMATICERTDRVMNSRLEFNNDNRKLRITEAVCRGAVETAEKLDAPLIVVATQGGKSARAVRKYFPDATILALTTNEKTAHQLVLSKGVVPQLVKEITSTDDFYRLGKELALQSGLAHKGDVVVMVSGALVPSGTTNTASVHVL val_WT_idx002669 val +6-methyltetrahydropterin CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C MLLLGLLLLLPLLAGARLLWNWWKLRSLHLPPLAPGFLHLLQPDLPIYLLGLTQKFGPIYRLHLGLQDVVVLNSKRTIEEAMVKKWADFAGRPEPLTYKLVSRNYPDLSLGDYSLLWKAHKKLTRSALLLGIRDSMEPVVEQLTQEFCERMRAQPGTPVAIEEEFSLLTCSNICYLTFGDKIKDDNLMPAYYKCIQEVLKTWSHWSIQIVDVIPFLRFFPNPGLRRLKQAIEKRDHIVEMQLRQHKESLVAGQWRDMMDYMLQGVAQPSMEEGSGQLLEGHVHMAAVDLLIGGTETTANTLSWAVVFLLHHPEIQQRLQEELDHELGPGASSSRVPYKDRARLPLLNATIAEVLRLRPVVPLALPHRTTRPSSISGYDIPEGTVIIPNLQGAHLDETVWERPHEFWPDRFLEPGKNSRALAFGCGARVCLGEPLARLELFVVLTRLLQAFTLLPSGDALPSLQPLPHCSVILKMQPFQVRLQPRGMGAHSPGQSQ val_MD_idx003734 val +l-tryptophan CC(C)c1ccc(O)cc1 MSKTQEFRPLTLPPKLSLSDFNEFIQDIIRIVGSENVEVISSKDQIVDGSYMKPTHTHDPHHVMDQDYFLASAIVAPRNVADVQSIVGLANKFSFPLWPISIGRNSGYGGAAPRVSGSVVLDMGKNMNRVLEVNVEGAYCVVEPGVTYHDLHNYLEANNLRDKLWLDVPSLGGGSVLGNAVERGVGYTPYGDHWMMHSGMEVVLANGELLRTGMGALPDPKRPETMGLKPEDQPWSKIAHLFPYGFGPYIDGLFSQSNMGIVTKIGIWLMPNPRGYQSYLITLPKDGDLKQAVDIIRPLRLGMALQNVPTIRHILLDAAVLGDKRSYSSRTEPLSDEELDKIAKQLNLGRWNFYGALYGPEPIRRVLWETIKDAFSAIPGVKFYFPEDTPENSVLRVRDKTMQGIPTYDELKWIDWLPNGAHLFFSPIAKVSGEDAMMQYAVTKKRCQEAGLDFIGTFTVGMREMHHIVCIVFNKKDLIQKRKVQWLMRTLIDDCAANGWGEYRTHLAFMDQIMETYNWNNSSFLRFNEVLKNAVDPNGIIAPGKSGVWPSQYSHVTWKL val_MD_idx003381 val +methanol CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21 MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPARGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDPHK val_MD_idx000376 val +n(omega)-(l-arginino)succinate O=C(O)[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O MTPFMTEDFLLDTEFARRLYHDYAKDQPIFDYHCHLPPQQIAEDYRFKNLYDIWLKGDHFKWRAMRTNGVAERLCTGDASDREKFDAWAATVPHTIGNPLYHWTHLELRRPFGITGKLLSPSTADEIWNECNELLAQDNFSARGIMQQMNVKMVGTTDDPIDSLEHHAEIAKDGSFTIKVLPSWRPDKAFNIEQATFNDYMAKLGEVSDTDIRRFADLQTALTKRLDHFAAHGCKVSDHALDVVMFAEANEAELDSILARRLAGETLSEHEVAQFKTAVLVFLGAEYARRGWVQQYHIGALRNNNLRQFKLLGPDVGFDSINDRPMAEELSKLLSKQNEENLLPKTILYCLNPRDNEVLGTMIGNFQGEGMPGKMQFGSGWWFNDQKDGMERQMTQLAQLGLLSRFVGMLTDSRSFLSYTRHEYFRRILCQMIGRWVEAGEAPADINLLGEMVKNICFNNARDYFAIELN val_MD_idx008757 val +nadp+ [Mg+2] MATSTETISSLAQPFVHLENPINSPLVKETIRPRNDTTITPPPTQWSYLCHPRVKEVQDEVDGYFLENWKFPSFKAVRTFLDAKFSEVTCLYFPLALDDRIHFACRLLTVLFLIDNVLEHMSFADGEAYNNRLIPISRGDVLPDRTKPEEFILYDLWESMRAHDAELANEVLEPTFVFMRAQTDRARLSIHELGHYLEYREKDVGKALLSALMRFSMGLRLSADELQDMKALEANCAKQLSVVNDIYSYDKEEEASRTGHKEGAFLCSAVKVLAEESKLGIPATKRVLWSMTREWETVHDEIVAEKIASPDGCSEAAKAYMKGLEYQMSGNEQWSKTTRRYN val_MD_idx002193 val +l-malate NC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](N)[C@H]3O)[C@H](N)C[C@@H]2N)[C@H](N)C[C@@H]1O MTGSAATIRPAKAADAVAWAQLRLGLWPDADDPLETLVAALAEDAGAVFLACAAGGQAIGFAEVRLRHDYVNGTDSSPVGFLEGWYVQPQWQGRGVGRALLAAVRAWTRDAGCRELASDSRVEDVQAHAAHRACGFEETERVVYFRMPLEPSA val_WT_idx008496 val +gentamicin OCC1(O)OC[C@@H](O)[C@@H](O)[C@H]1O MEVRTIKSVQEIIDSSLKLIESMVEDNKTDKEIADKLGVGYSTYKKYKATNDDLKAVISEGKDKKNQRVEQAVFKTAVGYTYWEEVATKVKCQELAEDGTTILEKESVVISEVKKYKGPDLAAQKYWLNNREKSQWKEDPHGVENNKKLTKLKEKEVNSKAISL val_WT_idx013513 val +oxalosuccinate CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CC(=O)O MNINQINTKLIKPITPTPQNLKNYHISFLDQHVVKKYIAVVLYYQSAPDNGRLEDSLAETLVHFYPLAGRYIKTDLTVDCSDQGAEFIEAEARGDVRVTDLIGKTDTIHLCPEQYFGLDEGVDDPLLSIQVTRFSCGGATIAVSVSHRVFDVSSLETFLSAWSSASKTGGGVAPVIPSFALASLLPNKDEKFGLDSNKCQGKEQKIAVKRLLFEKRALTRLTSERTSGVRAACAVIAKALIRLDRTTHGKSRDFVVFQPINMRGRTGVPSPKNACGNMSFGSFTRRVSAKEEVGIGELVGLIGDGVRRGIAEYTEILCPDRDGRDVIIHVRNKNIKEVFKSETFVVSFTDWSKFGFYEVDFGWGRPIWSGVGPQRPRGNQTIMMRSKEGDGIEAWVHLNEDDMDLFEQDVEIKLFLS val_WT_idx002174 val +7-methylguanosine 5'-phosphate CCc1cc(C(=N)S)ccn1 MAKRVAIVGAGVSGLASIKCCLEEGLEPTCFERSDDLGGLWRFTEHVEEGRASLYKSVVSNSCKEMSCYSDFPFPEDYPNYVPNSQFLEYLKMYANHFDLLKHIQFKTKVCSVTKCSDSAVSGQWEVVTMHEEKQESAIFDAVMVCTGFLTNPYLPLDSFPGINAFKGQYFHSRQYKHPDIFKDKRVLVIGMGNSGTDIAVEASHLAEKVFLSTTGGGWVISRIFDSGYPWDMVFMTRFQNMLRNSLPTPIVTWLMERKINNWLNHANYGLIPEDRTQLKEFVLNDELPGRIITGKVFIRPSIKEVKENSVIFNNTSKEEPIDIIVFATGYTFAFPFLDESVVKVEDGQASLYKYIFPAHLQKPTLAIIGLIKPLGSMIPTGETQARWAVRVLKGVNKLPPPSVMIEEINARKENKPSWFGLCYCKALQSDYITYIDELLTYINAKPNLFSMLLTDPHLALTVFFGPCSPYQFRLTGPGKWEGARNAIMTQWDRTFKVIKARVVQESPSPFESFLKVFSFLALLVAIFLIFL val_WT_idx006794 val +l-norvaline N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O MLLFETVREMGHEQVLFCHSKNPEIKAIIAIHDTTLGPAMGATRILPYINEEAALKDALRLSRGMTYKAACANIPAGGGKAVIIANPENKTDDLLRAYGRFVDSLNGRFITGQDVNITPDDVRTISQETKYVVGVSEKSGGPAPITSLGVFLGIKAAVESRWQSKRLDGMKVAVQGLGNVGKNLCRHLHEHDVQLFVSDVDPIKAEEVKRLFGATVVEPTEIYSLDVDIFAPCALGGILNSHTIPFLQASIIAGAANNQLENEQLHSQMLAKKGILYSPDYVINAGGMINVYNEMIGYDEEKAFKQVHNIYDTLLAIFEIAKEQGVTTNDAARRLAEDRINNSKRSKSKAIAA val_MD_idx004372 val +s-adenosyl-l-methionine COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)/C=C/c1ccc(O)cc1 MRASFLLTAGLATAAVGRAKSVPKKFPFKPENSKTTGTNAIPIVYGLSESQPNSVGGSWWSSSYITTTNNEQYVVLAHYLDNPVYTYFRASTLNLETNEYHQYVTVGSSTPNITTLDVSVGNNGIKSESEDNLSKLRSYSNHDNVTFDITYDATTGAVANGGAGTFQFGEGLTWEFGLPSAKTEGSLTVHGEKLAIDPAKSHTWYDRQWGNTAAIPSNWTWFQLHIPSTEYKISAWIFSDPFRNTETRFATIRGANDETLVLPLEFTPIYKRTYESATGRVTYPLDWKLKISGFGDFKLSSYTEDQELVGEDALQTAYEGFITFSGNVHSKPVQGYGLVEIVYSTWDV val_WT_idx013078 val +1,2-indandione CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])O)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)Cc1cccc([O-])c1 MSANFTDKNGRQSKGVLLLRTLAMPSDTNANGDIFGGWIMSQMDMGGAILAKEIAHGRVVTVAVESMNFIKPISVGDVVCCYGQCLKVGRSSIKIKVEVWVKKVASEPIGERYCVTDAVFTFVAVDNNGRSRTIPRENNQELEKALALISEQPL val_WT_idx010659 val +l-dihydroorotate NCCSSCCN MADPVNLIPDRHQFPGLANKTYFNFGGQGILPTVALEAITAMYGYLQENGPFSIAANQHIQQLIAQLRQALAETFNVDPNTITITDNVTTGCDIVLWGLDWHQGDEILLTDCEHPGIIAIVQAIAARFGITYRFFPVAATLNQGDAAAVLANHLGPKTRLVILSHLLWNTGQVLPLAEIMAVCRRHQGNYPVRVLVDGAQSAGSLPLDFSRLEVDYYAFTGHKWFAGPAGVGGLYIHGDCLGEINPTYVGWRSITYGAKGEPTGWAEGGKRFEVATSAYPQYAGLLAALQLHQRQGTAEERYQAICQRSEFLWRGLNQLPHVHCLATSAPQAGLVSFTVDSPLGHRAIVQKLEEQRIYLRTIADPDCIRACCHYITDEEEINHLLARLADFGP val_WT_idx004267 val +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) O=C(O)CC[C@H](C(=O)O)[C@@H](O)C(=O)O MYRVAVIPGDGIGPEVIDGAVRVLKAVTGRVRFEYYEGGVDVFQECGSPIREEDLEEIRRSDAVLFGATTTPFDLPGYRALILTLRKELGLYANLRIIPDLRTGREIVIVRENSEGLYFGIGAVVNGRAVDVRLITREGAERIARFAVEQAKARGSFITFVHKANVLTGDKFFRRIVREVAGEEGVEVRDAIIDSFTIKLVRNPWEHGVILSENLFGDILSDLATVHAGSIGIVPSGNYGDGIALFEPVHGSAPDIAGKGIANPIGAILSGAMLLDYLGLDGSLIRAAVRGYVVNGELTPDMGGRARTEDVVRGIIGEIEDLLSMDEVWRDEIRLSRLESDISRMAG val_MD_idx002865 val +d-glyceraldehyde 3-phosphate CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)Cc3cccs3)[C@H]2SC1 MNIKALLLITSAIFISACSPYIVTANPNHSASKSDDKAEKIKNLFNEAHTTGVLVIHQGQTQQSYGNDLARASTEYVPASTFKMLNALIGLEHHKATTTEVFKWDGEKRLFPEWEKNMTLGDAMKASAIPVYQDLARRIGLELMSKEVKRVGYGNADIGTQVDNFWLVGPLKITPQQEAQFAYKLANKTLPFSQKVQDEVQSMLFIEEKNGNKIYAKSGWGWDVNPQVGWLTGWVVQPQGNIVAFSLNLEMKKGIPSSVRKEITYKSLEQLGIL val_WT_idx012033 val +nadph NCCCC(=O)O MNSNKELMQRRSQAIPRGVGQIHPIFADRAENCRVWDVEGREYLDFAGGIAVLNTGHLHPKVVAAVEAQLKKLSHTCFQVLAYEPYLELCEIMNQKVPGDFAKKTLLVTTGSEAVENAVKIARAATKRSGTIAFSGAYHGRTHYTLALTGKVNPYSAGMGLMPGHVYRALYPCPLHGISEDDAIASIHRIFKNDAAPEDIAAIVIEPVQGEGGFYASSPAFMQRLRALCDEHGIMLIADEAQSGAGRTGTLFAMEQMGVAPDLTTFAKSIAGGFPLAGVTGRAEVMDAVAPGGLGGTYAGNPIACVAALEVLKVFEQENLLQKANDLGQKLKDGLLAIAEKHPEIGDVRGLGAMIAIELFEDGDHNKPDAKLTAEIVARARDKGLILLSCGPYYNVLRILVPLTIEDAQIRQGLEIISQCFDEAKQ val_MD_idx001283 val +7-o-beta-d-glucosyl-5,7,4'-trihydroxyflavone O=[N+]([O-])c1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1 MKLLVVLSLVAVACNASIVRQQRRFPDDFLFGTATASYQIEGAWDEDGKGENIWDYMVHNTPEVIRDLSNGDIAADSYHNYKRDVEMMRELGLDAYRFSLSWARILPTGMANEVNPAGIAFYNNYIDEMLKYNITPLITLYHWDLPQKLQELGGFANPLISDWFEDYARVVFENFGDRVKMFITFNEPREICFEGYGSATFAPILNATAMGAYLCAKNLVTAHAKAYYLYDREFRPVQGGQCGITISVNWFGPATPTPEDEMAAELRRQGEWGIYAHPIFSAEGGFPKELSDKIAEKSAQQGYPWSRLPEFTEEEKAFVRGTSDLIGVNHYTAFLVSATERKGPYPVPSLLDDVDTGSWADDSWLKSASAWLTLAPNSIHTALTHLNNLYNKPVFYITENGWSTDESRENSLIDDDRIQYYRASMESLLNCLDDGINLKGYMAWSLMDNFEWMEGYIERFGLYEVDFSDPARTRTPRKAAFVYKHIIKHRVVDYEYEPETMVMTIDEGH val_MD_idx006925 val +nad+ CCO MSTAGKVIKCKAAVLWEVMKPFSIEDVEVAPPKAYEVRIKMVTVGICGTDDHVVSGTMVTPLPVILGHEAAGIVESVGEGVTTVEPGDKVIPLALPQCGKCRICKTPERNYCLKNDVSNPRGTLQDGTSRFTCRGKPIHHFLGVSTFSQYTVVDENAVAKIDAASPMEKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSINPMLLLTGRTWKGAVYGGFKSKEDIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLRSGKSIRTILTF val_WT_idx000138 val +adp O=C([O-])O MWNSRKVGVLGGGQLGRMLVESANRLNIQVNVLDADNSPAKQISAHDGHVTGSFKEREAVRQLAKTCDVVTAEIEHVDTYALEEVASEVKIEPSWQAIRTIQNKFNQKEHLRKYGIPMAEHRELVENTPAELAKVGEQLGYPLMLKSKTMAYDGAGNFRVNSQDDIPEALEALKDRPLYAEKWAYFKMELAVIVVKTKDEVLSYPTVETVQEDSICKLVYAPARNVSDAINQKAQELARKAVAAFDGKGVFGVEMFLLEDDSIMLCEIASRIHNSGHYTIEGCALSQFDAHLRAILDLPIPAQSLEIRQPSIMLNIIGGAAPDTHLQAAECALSIPNASIHLYSKGAAKPGRKMGHITVTAPTMHEAETHIQPLIDVVDRIRAQRTDIKTQPAPSGPSKPAPSVAVVMGSDSDLKTLVPGLKLLRDYFGIHPAVDITSAHRTPTFMAEYSAGAAARGIKVIIAAAGGAAHLPGMAAAHTALPVIGVPVKGSSLDGVDSLYSIVQMPRGVPVATVGINNSINAALLAARILGAFDPAIQRKVEAYAEQARAENMELKGTKMQELGWEKYFEQM val_MD_idx009315 val +benzoyl-coa CCCC(=O)Oc1ccc([N+](=O)[O-])cc1 MANPYERGPNPTDALLEARSGPFSVSEENASRFGADGFGGGTIYYPRENNTYGAVAISPGYTGTQASVAWLGERIASHGFVVITIDTNTTLDQPDSRARQLNAALDYMINDASSAVRSRIDSSRLAVMGHSMGGGGTLRLASQRPDLKAAIPLTPWHLNKNWSSVRVPTLIIGADLDTIAPVLTHARPFYNSLPTSISKAYLELDGATHFAPNIPNKIIGKYSVAWLKRFVDNDTRYTQFLCPGPRDGLFGEVEEYRSTCPF val_MD_idx006641 val +atp N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MAGGGVEDTYGEDRATEDQLITPWSFSVASGYTLLRDPRHNKGLAFSEAERDAHYLRGLLPPSIVSQELQEKKLMHNLRNYTVPLQRYIAMMDLQERNERLFYKLLIDNVEELLPVVYTPTVGEACQKYGSIYRRPQGLYISLKDKGKILEVLKNWPERSIQVIVVTDGERILGLGDLGCQGMGIPVGKLSLYTALGGVRPSACLPITIDVGTNNESLLNDEFYIGLKQRRATGEEYHELLEEFMTAVKQNYGEKVLVQFEDFANHNAFDLLAKYSKSHLVFNDDIQGTASVVLAGLIAALKVVGGTLADHTYLFLGAGEAGTGIAELIALEMSKQTEIPINDCRKKVWLVDSRGLIVESRKESLQHFKQPFAHEHEPVKTLLEAVQSIKPTVLIGTSGVGKTFTQEVVEAMAAFNEKPVIFALSNPTSHSECTAEEAYTWTKGSAVFASGSPFDAVEYEGKTYVPGQSNNAYIFPGFGLGVVISGAIRVHDDMLLAASEALAEQVSEDNFARGLIFPPFTNIRKISAHIAAKVAAKAYELGLASRLPRPDDLVKYAESCMYTPAYRCYR val_WT_idx005738 val +nad+ C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 MDSISLRVALNDGNFIPVLGFGTTVPEKVAKDEVIKATKIAIDNGFRHFDSAYLYEVEEEVGQAIRSKIEDGTVKREDIFYTSKLWSTFHRPELVRTCLEKTLKSTQLDYVDLYIIHFPMALQPGDIFFPRDEHGKLLFETVDICDTWEAMEKCKDAGLAKSIGVSNFNCRQLERILNKPGLKYKPVCNQVECHLYLNQSKMLDYCKSKDIILVSYCTLGSSRDKAWVDQKSPVLLDDPVLCAIAKKYKQTPALVALRYQLQRGVVPLIRSFNAKRIKELTQVFEFQLASEDMKALDGLNRNFRYNNAKYFDDHPNHPFTDE val_MD_idx000113 val +isocitrate O=C(CO)COP(=O)(O)O MELTTRTLPARKHIALVAHDHCKQMLMSWVERHQPLLEQHVLYATGTTGNLISRATGMNVNAMLSGPMGGEQQVGALISEGKIDVLIFFWDPLNAVPHDPDVKALLRLATVWNIPVATNVATADFIIQSPHFNDAVDILIPDYQRYLADRLK val_MD_idx002187 val +2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid) N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MWESKFSKEGLTFDDVLLVPAQSDVLPRDVDLSVELTKTLKLNIPVISAGMDTVTESAMAIAMARQGGLGIIHKNMSIEQQAEHVDKVKRSERGVITNPFFLTPDHQVFDAEHLMGKYRISGVPIVDNKDDQKLVGIITNRDLRFISDYSMKISDVMTKEELVTAPVGTTLDEAEKILQKHKIEKLPLVDDQNKLKGLITIKDIEKVIEFPNSSKDEHGRLIVGAAVGVTGDTMTRVSKLVEANVDVIVVDTAHGHSRGVLNTVAKIRETYPELNIIAGNVATAEATKALIEAGANIVKVGIGPGSICTTRVVAGVGVPQITAIYDCATEARKHGATIIADGGIKFSGDITKALASGGHAVMLGSLLAGTSESPGETEIYQGRRFKVYRGMGSVAAMEKGSKDRYFQEENKKFVPEGIEGRTPYKGPVEETVYQLVGGLRSGMGYCGSKDLRALREEAQFIRMTGAGLRESHPHDVQITKESPNYTIS val_MD_idx002678 val +tryptamine N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1 MASSASKTNIGVFTNPQHDLWISEASPSLESVQKGEELKEGEVTVAVRSTGICGSDVHFWKHGCIGPMIVECDHVLGHESAGEVIAVHPSVKSIKVGDRVAIEPQVICNACEPCLTGRYNGCERVDFLSTPPVPGLLRRYVNHPAVWCHKIGNMSYENGAMLEPLSVALAGLQRAGVRLGDPVLICGAGPIGLITMLCAKAAGACPLVITDIDEGRLKFAKEICPEVVTHKVERLSAEESAKKIVESFGGIEPAVALECTGVESSIAAAIWAVKFGGKVFVIGVGKNEIQIPFMRASVREVDLQFQYRYCNTWPRAIRLVENGLVDLTRLVTHRFPLEDALKAFETASDPKTGAIKVQIQSLE val_WT_idx004871 val +d-aspartate OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O MLNETPALAPDGQPYRLLTLRNNAGMVVTLMDWGATLLSARIPLSDGSVREALLGCASPECYQDQAAFLGASIGRYANRIANSRYTFDGETVTLSPSQGVNQLHGGPEGFDKRRWQIVNQNDRQVLFALSSDDGDQGFPGNLGATVQYRLTDDNRISITYRATVDKPCPVNMTNHVYFNLDGEQSDVRNHKLQILADEYLPVDEGGIPHDGLKSVAGTSFDFRSAKIIASEFLADDDQRKVKGYDHAFLLQAKGDGKKVAAHVWSADEKLQLKVYTTAPALQFYSGNFLGGTPSRGTEPYADWQGLALESEFLPDSPNHPEWPQPDCFLRPGEEYSSLTEYQFIAE val_WT_idx004339 val +d-fructose 1-phosphate CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)/C=C/c1ccc(O)cc1 MTIKGSGSAAFEGTRLCPRVIKPDGPATILAIGTSNPTNIFEQSTYPDFFFDVTNCNDKTELKKKFQRICDKSGIKKRHFHLTDEILRKNPSICKFKEASLDPRQDIAVLEVPKLAKEAAISAIKQWGQPKSKITHLVFATTSGVDMPGADFQLAKLLGLRPTVKRVMLYQQGCYAGATVLRVAKDLAENNKGARVLVACSEVTAVTFRAPSETHLDGLVGSALFGDGAAALIVGSDPVPQEEKPLFEIHWAGEAVLPDSDGAINGHLREAGLIFHLLKDVPGLISKNIDKVLAEPLEYVHFPSYNDMFWAVHPGGPAILDQIEAKLGLSTDKMQASRDVLASYGNMSSASVLFVLDQIRKNSEELHLPTTGEGFEWGFVIGFGPGLTVETLLLRSINI val_WT_idx008227 val +nad+ C[C@]12CCC(=O)CC1=CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12 MAEKPKLHYFNARGRMESTRWLLAAAGVEFEEKFIKSAEDLDKLRNDGYLMFQQVPMVEIDGMKLVQTRAILNYIASKYNLYGKDIKERALIDMYIEGIADLGEMILLLPVCPPEEKDAKLALIKEKIKNRYFPAFEKVLKSHGQDYLVGNKLSRADIHLVELLYYVEELDSSLISSFPLLKALKTRISNLPTVKKFLQPGSPRKPPMDEKSLEEARKIFRF val_WT_idx002354 val +benzyl alcohol COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O MGALDRRGFNRRVLLGGAAVATSLSLAPEARSDAGPAQAAPGGEVRRIKLYAERLADGQMGYGLEKGRATIPGPLIELNEGDTLHIEFENTMDVRASLHVHGLDYEVSSDGTTLNKSDVEPGGTRTYTWRTHAPGRRSDGTWRAGSAGYWHYHDHVVGTEHGTGGIRKGLYGPVIVRRKGDVLPDATHTIVFNDMLINNRPAHSGPNFEATVGDRVEFVMITHGEYYHTFHMHGHRWADNRTGMLTGPDDPSQVVDNKIVGPADSFGFQVIAGEGVGAGAWMYHCHVQSHSDGGMVGLFLVKKTDGTIPGYEPHEHSGQRAEHHH val_MD_idx000437 val +l-serine O=C(O)[C@@H]1CCN1 MDAESIEWKLTANLRNGPTFFQPLADSIEPLQFKLIGSDTVATAFPVFDTKYIPDSLINYLFKLFNLEIESGKTYPQLHSLTKQGFLNYWFHSFAVVVLQTDEKFIQDNQDWNSVLLGTFYIKPNYAPRCSHNCNAGFLVNGAHEGQKVGYRLAQVYLNWAPLLGYKYSIFNLVFVTNQASWKIWDKLNFQRIGLVPHAGILNGFSEPVDAIIYGKDLTKIEPEFLSME val_MD_idx005066 val +h2o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val_WT_idx011295 val +sedoheptulose 1,7-bisphosphate CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccc(O)cc1 MHRTSNGSHATGGNLPDVASHYPVAYEQTLDGTVGFVIDEMTPERATASVEVTDTLRQRWGLVHGGAYCALAEMLATAATVAVVHEKGMMAVGQSNHTSFFRPVKEGHVRAEAVRIHAGSTTWFWDVSLRDDAGRLCAVSSMSIAVRPRRD val_MD_idx006754 val +atp C=C(C)CCOP(=O)(O)OP(=O)(O)O MARDARKRTSSNFPQLPPAPDDYPTFPDTSTWPVVFPELPAAPYGGPCRPPQHTSKAAAPRIPADRLPNHVAIVMDGNGRWATQRGLARTEGHKMGEAVVIDIACGAIELGIKWLSLYAFSTENWKRSPEEVRFLMGFNRDVVRRRRDTLKKLGVRIRWVGSRPRLWRSVINELAVAEEMTKSNDVITINYCVNYGGRTEITEATREIAREVAAGRLNPERITESTIARHLQRPDIPDVDLFLRTSGEQRSSNFMLWQAAYAEYIFQDKLWPDYDRRDLWAACEEYASRTRRFGSA val_WT_idx009271 val +o2 CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccc(O)cc3)C(=O)N2[C@H]1C(=O)O MKNRNRMIVNCVTASLMYYWSLPALAEQSSSEIKIVRDEYGMPHIYANDTWHLFYGYGYVVAQDRLFQMEMARRSTQGTVAEVLGKDFVKFDKDIRRNYWPDAIRAQIAALSPEDMSILQGYADGMNAWIDKVNTNPETLLPKQFNTFGFTPKRWEPFDVAMIFVGTMANRFSDSTSEIDNLALLTALKDKYGVSQGMAVFNQLKWLVNPSAPTTIAVQESNYPLKFNQQNSQTAALLPRYDLPAPMLDRPAKGADGALLALTAGKNRETIAAQFAQGGANGLAGYPTTSNMWVIGKSKAQDAKAIMVNGPQFGWYAPAYTYGIGLHGAGYDVTGNTPFAYPGLVFGHNGVISWGSTAGFGDDVDIFAERLSAEKPGYYLHNGKWVKMLSREETITVKNGQAETFTVWRTVHGNILQTDQTTQTAYAKSRAWDGKEVASLLAWTHQMKAKNWQEWTQQAAKQALTINWYYADVNGNIGYVHTGAYPDRQSGHDPRLPVPGTGKWDWKGLLPFEMNPKVYNPQSGYIANWNNSPQKDYPASDLFAFLWGGADRVTEIDRLLEQKPRLTADQAWDVIRQTSRQDLNLRLFLPTLQAATSGLTQSDPRRQLVETLTRWDGINLLNDDGKTWQQPGSAILNVWLTSMLKRTVVAAVPMPFDKWYSASGYETTQDGPTGSLNISVGAKILYEAVQGDKSPIPQAVDLFAGKPQQEVVLAALEDTWETLSKRYGNNVSNWKTPAMALTFRANNFFGVPQAAAEETRHQAEYQNRGTENDMIVFSPTTSDRPVLAWDVVAPGQSGFIAPDGTVDKHYEDQLKMYENFGRKSLWLTKQDVEAHKESQEVLHVQR val_WT_idx003440 val +gdp-l-galactose Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O MEEKLKKTKIIFVVGGPGSGKGTQCEKIVQKYGYTHLSTGDLLRSEVSSGSARGKKLSEIMEKGQLVPLETVLDMLRDAMVAKVNTSKGFLIDGYPREVQQGEEFERRIGQPTLLLYVDAGPETMTQRLLKRGETSGRVDDNEETIKKRLETYYKATEPVIAFCEKRGIVRKVNAEGSVDSVFSQVCTHLDALK val_MD_idx006384 val +5-phospho-alpha-d-ribose 1-diphosphate OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O MNIKKFAKQATVLTFTTALLAGGATQAFAKETNQKPYKETYGISHITRHDMLQIPEQQKNEKYQVPEFDSSTIKNISSAKGLDVWDSWPLQNADGTVANYHGYHIVFALAGDPKNADDTSIYMFYQKVGETSIDSWKNAGRVFKDSDKFDANDSILKDQTQEWSGSATFTSDGKIRLFYTDFSGKHYGKQTLTTAQVNVSASDSSLNINGVEDYKSIFDGDGKTYQNVQQFIDEGNYSSGDNHTLRDPHYVEDKGHKYLVFEANTGTEDGYQGEESLFNKAYYGKSTSFFRQESQKLLQSDKKRTAELANGALGMIELNDDYTLKKVMKPLIASNTVTDEIERANVFKMNGKWYLFTDSRGSKMTIDGITSNDIYMLGYVSNSLTGPYKPLNKTGLVLKMDLDPNDVTFTYSHFAVPQAKGNNVVITSYMTNAGFYADKQSTFAPSFLLNIKGKKTSVVKDSILEQGQLTVNK val_MD_idx005256 val +atp O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1 MPIDLYYVPGSAPCRNVLLAAKAVGVDLNLKLTDLKSGQHLTPEFIKLNPQHNVPTLDDNGFVLNESAAIMTYLADQYGKDDSLYPKDPKKRAKVNQRLYFDMGTLYQSFGDAYYPHMFGGAPLDEDKKKKLGDALVFLDGFLEKSAFVAGEDLTLADLAIVASISTIEAVEYDLSPYKNINSWYSKVKAAAPGYKEANEEGAKGFGQMFKAMTGK val_MD_idx005658 val +l-valine O=C1CO[C@H](CO)[C@@H](O)[C@@H]1O MENIPTVGLGTWKASPGEVTDAVKLAINLGYRHFDCAYLYHNESEVGMGISEKIKEGVVKREDLFVVSKLWCTCHKKSLVKTACTNTLEALNLDYLDLYLIHWPMGFKPGEKDIPLDRNGKVIPSHTSFLDTWEAMEDLVFEGLVKNLGVSNFNHEQLERLLDKPGLRVRPITNQIECHPYLNQKKLIDFCHKRNVSVTAYRPLGGSGGGFHLMDDTVIRKIAKKHGKSPAQILIRFQIQRNLIVIPKSVTPSRIRENIQVFDFELTEKDMEELLSLDKNLRLATFPTTENHQDYPFHIEY val_WT_idx005502 val diff --git a/models/CatRange/benchmarks/retrained_comparators/runs/realkcat_kcat_esmc_fold5/realkcat_partition_master.csv b/models/CatRange/benchmarks/retrained_comparators/runs/realkcat_kcat_esmc_fold5/realkcat_partition_master.csv new file mode 100644 index 00000000..e7600c75 --- /dev/null +++ b/models/CatRange/benchmarks/retrained_comparators/runs/realkcat_kcat_esmc_fold5/realkcat_partition_master.csv @@ -0,0 +1,2685 @@ +pair_id,split,parameter,embedding,fold,source_partition,original_df_idx,ecnumber,organism,substrate_name,smiles,sequence,true_value,true_log10,true_unit,enzyme_type,assay_source,mutant_sites +train_WT_idx000000,train,kcat,esmc,5,WT,0,1.1.1.1,Homo sapiens,nad+,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MANEVIKCKAAVAWEAGKPLSIEEIEVAPPKAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKTILHYMGTSTFSEYTVVADISVAKIDPLAPLDKVCLLGCGISTGYGAAVNTAKLEPGSVCAVFGLGGVGLAVIMGCKVAGASRIIGVDINKDKFARAKEFGATECINPQDFSKPIQEVLIEMTDGGVDYSFECIGNVKVMRAALEACHKGWGVSVVVGVAASGEEIATRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTHNLSFDEINKAFELMHSGKSIRTVVKI,3.033333,0.48192008987676016,s^(-1),wildtype,SABIO, +train_WT_idx000001,train,kcat,esmc,5,WT,1,1.1.1.1,Homo sapiens,nad+,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MLRLTSARSIVSPLRKGAFGSIRTLATSVPETQKGVIFYENGGKLEYKDIPVPKPKPNEILINVKYSGVCHTDLHAWKGDWPLPTKLPLVGGHEGAGVVVAMGENVKGWNIGDFAGIKWLNGSCMSCEYCELSNESNCPDADLSGYTHDGSFQQYATADAVQAARIPKGTDLAEVAPILCAGVTVYKALKSANLKAGDWVAISGAAGGLGSLAVQYAKAMGYRVVGIDGGEEKGKLVKQLGGEAFVDFTKTKDMVAEIQEITNGGPHGVINVSVSEAAMNASTQFVRPTGTVVLVGLPAGAVIKSEVFSHVVKSINIKGSYVGNRADTREAINFFANGHVHSPIKVVGLSELPKVYELMEQGKILGRYVVDTSN,1000.0,3.0,s^(-1),wildtype,SABIO, +train_WT_idx000003,train,kcat,esmc,5,WT,3,1.1.1.1,Homo sapiens,nad+,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MLRLTSARSIVSPLRKGAFGSIRTLATSVPETQKGVIFYENGGKLEYKDIPVPKPKPNEILINVKYSGVCHTDLHAWKGDWPLPTKLPLVGGHEGAGVVVAMGENVKGWNIGDFAGIKWLNGSCMSCEYCELSNESNCPDADLSGYTHDGSFQQYATADAVQAARIPKGTDLAEVAPILCAGVTVYKALKSANLKAGDWVAISGAAGGLGSLAVQYAKAMGYRVVGIDGGEEKGKLVKQLGGEAFVDFTKTKDMVAEIQEITNGGPHGVINVSVSEAAMNASTQFVRPTGTVVLVGLPAGAVIKSEVFSHVVKSINIKGSYVGNRADTREAINFFANGHVHSPIKVVGLSELPKVYELMEQGKILGRYVVDTSN,28.33333,1.4522976199011588,s^(-1),wildtype,SABIO, +train_WT_idx000004,train,kcat,esmc,5,WT,4,1.1.1.1,Homo 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sapiens,nad+,CCCCCCO,STAGKVIKCKAAVLWETNKPFSIEEIEVAPPKAHEVRIKMVATGICRTDDHAATGNFVTPLPIVLGHEGAGIVESVGEGVTSVKPGDKVIPLFSPQCGKCRVCKHPESNLCIKNDLAAPRGTLLDGTCRFTCKGKSIHNFLSTSTYSQYTVVDEMAVAKIDEASPLEKVCLIGCGFTTGYGSAVQFAKVTPGSSCAVFGLGGVGLSVIIGCKTAGAARIIGVDTNKDKFAKAKELGATECINPLDYNKPIAEVLQEMTDGGVDFSFEVVGQLDTMMSALDSCHAACGVSVIIGVPPNAQNLSVNPMLLLGGRTWKGAIFGGYKSKDAVPKLVADFMAKKFPLEPLITHVLPFEKINEGFDLLRSGKSIRTVLTF,2.8,0.4471580313422192,s^(-1),wildtype,SABIO, +train_WT_idx000030,train,kcat,esmc,5,WT,30,1.1.1.1,Homo sapiens,nad+,O=C(O)CCCCCCCCCCCO,STAGKVIKCKAAVLWETNKPFSIEEIEVAPPKAHEVRIKMVATGICRTDDHAATGNFVTPLPIVLGHEGAGIVESVGEGVTSVKPGDKVIPLFSPQCGKCRVCKHPESNLCIKNDLAAPRGTLLDGTCRFTCKGKSIHNFLSTSTYSQYTVVDEMAVAKIDEASPLEKVCLIGCGFTTGYGSAVQFAKVTPGSSCAVFGLGGVGLSVIIGCKTAGAARIIGVDTNKDKFAKAKELGATECINPLDYNKPIAEVLQEMTDGGVDFSFEVVGQLDTMMSALDSCHAACGVSVIIGVPPNAQNLSVNPMLLLGGRTWKGAIFGGYKSKDAVPKLVADFMAKKFPLEPLITHVLPFEKINEGFDLLRSGKSIRTVLTF,2.4833335,0.3950350471759101,s^(-1),wildtype,SABIO, 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sapiens,nad+,CC[C@@H](C)O,STAGKVIKCKAAVLWETNKPFSIEEIEVAPPKAHEVRIKMVATGICRTDDHAATGNFVTPLPIVLGHEGAGIVESVGEGVTSVKPGDKVIPLFSPQCGKCRVCKHPESNLCIKNDLAAPRGTLLDGTCRFTCKGKSIHNFLSTSTYSQYTVVDEMAVAKIDEASPLEKVCLIGCGFTTGYGSAVQFAKVTPGSSCAVFGLGGVGLSVIIGCKTAGAARIIGVDTNKDKFAKAKELGATECINPLDYNKPIAEVLQEMTDGGVDFSFEVVGQLDTMMSALDSCHAACGVSVIIGVPPNAQNLSVNPMLLLGGRTWKGAIFGGYKSKDAVPKLVADFMAKKFPLEPLITHVLPFEKINEGFDLLRSGKSIRTVLTF,1.02500015,0.010723928947058536,s^(-1),wildtype,SABIO, +train_WT_idx000033,train,kcat,esmc,5,WT,33,1.1.1.1,Homo sapiens,nad+,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSTAGKVIKCKAAVLWELHKPFTIEDIEVAPPKAHEVRIKMVATGVCRSDDHVVSGTLVTPLPAVLGHEGAGIVESVGEGVTCVKPGDKVIPLFSPQCGECRICKHPESNFCSRSDLLMPRGTLREGTSRFSCKGKQIHNFISTSTFSQYTVVDDIAVAKIDGASPLDKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVIIGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYSKPIQEVLQEMTDGGVDFSFEVIGRLDTMTSALLSCHAACGVSVVVGVPPNAQNLSMNPMLLLLGRTWKGAIFGGFKSKDSVPKLVADFMAKKFPLDPLITHVLPFEKINEAFDLLRSGKSIRTVLTF,1.916667,0.2825466654994366,s^(-1),wildtype,SABIO, +train_WT_idx000034,train,kcat,esmc,5,WT,34,1.1.1.1,Homo sapiens,nad+,CCCCCCO,MGTQGKVIKCKAAIAWKTGSPLCIEEIEVSPPKACEVRIQVIATCVCPTDINATDPKKKALFPVVLGHECAGIVESVGPGVTNFKPGDKVIPFFAPQCKRCKLCLSPLTNLCGKLRNFKYPTIDQELMEDRTSRFTCKGRSIYHFMGVSSFSQYTVVSEANLARVDDEANLERVCLIGCGFSSGYGAAINTAKVTPSSTCAVFGLGCVGLSAIIGCKIAGASRIIAIDINGEKFPKAKALGATDCLNPRELDKPVQDVITELTAGGVDYSLDCAGTAQTLKAAVDCTVLGWGSCTVVGAKVDKMTIPTVDVILGRSINGTFFGGWKSVDSVPNLVSDYKNKKFDLDLLVTHALPFESINDAIDLMKEGKSIRTILTF,30.83333,1.4890204310686128,s^(-1),wildtype,SABIO, +train_WT_idx000035,train,kcat,esmc,5,WT,35,1.1.1.1,Homo sapiens,nad+,CCO,MSTAGKVIKCKAAVLWELHKPFTIEDIEVAPPKAHEVRIKMVATGVCRSDDHVVSGTLVTPLPAVLGHEGAGIVESVGEGVTCVKPGDKVIPLFSPQCGECRICKHPESNFCSRSDLLMPRGTLREGTSRFSCKGKQIHNFISTSTFSQYTVVDDIAVAKIDGASPLDKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVIIGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYSKPIQEVLQEMTDGGVDFSFEVIGRLDTMTSALLSCHAACGVSVVVGVPPNAQNLSMNPMLLLLGRTWKGAIFGGFKSKDSVPKLVADFMAKKFPLDPLITHVLPFEKINEAFDLLRSGKSIRTVLTF,4.416667,0.6450946563301051,s^(-1),wildtype,SABIO, +train_WT_idx000036,train,kcat,esmc,5,WT,36,1.1.1.1,Kluyveromyces lactis,nadh,CCCCCCO,MSTAGKVIKCKAAVLWELHKPFTIEDIEVAPPKAHEVRIKMVATGVCRSDDHVVSGTLVTPLPAVLGHEGAGIVESVGEGVTCVKPGDKVIPLFSPQCGECRICKHPESNFCSRSDLLMPRGTLREGTSRFSCKGKQIHNFISTSTFSQYTVVDDIAVAKIDGASPLDKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVIIGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYSKPIQEVLQEMTDGGVDFSFEVIGRLDTMTSALLSCHAACGVSVVVGVPPNAQNLSMNPMLLLLGRTWKGAIFGGFKSKDSVPKLVADFMAKKFPLDPLITHVLPFEKINEAFDLLRSGKSIRTVLTF,3.833333,0.5835765478692101,s^(-1),wildtype,SABIO, +train_WT_idx000037,train,kcat,esmc,5,WT,37,1.1.1.1,Kluyveromyces lactis,acetaldehyde,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSTAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICHTDDHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQNLSINPMLLLTGRTWKGAVYGGFKSKEGIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTVLTF,0.1833333,-0.7367586441880588,s^(-1),wildtype,SABIO, +train_WT_idx000038,train,kcat,esmc,5,WT,38,1.1.1.1,Kluyveromyces lactis,nadph,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1,MSTAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICHTDDHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQNLSINPMLLLTGRTWKGAVYGGFKSKEGIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTVLTF,0.18,-0.744727494896694,s^(-1),wildtype,SABIO, +train_WT_idx000039,train,kcat,esmc,5,WT,39,1.1.1.1,Rattus norvegicus,ethanol,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1,MSTAGKVIKCKAAVLWELHKPFTIEDIEVAPPKAHEVRIKMVATGVCRSDDHVVSGTLVTPLPAVLGHEGAGIVESVGEGVTCVKPGDKVIPLFSPQCGECRICKHPESNFCSRSDLLMPRGTLREGTSRFSCKGKQIHNFISTSTFSQYTVVDDIAVAKIDGASPLDKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVIIGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYSKPIQEVLQEMTDGGVDFSFEVIGRLDTMTSALLSCHAACGVSVVVGVPPNAQNLSMNPMLLLLGRTWKGAIFGGFKSKDSVPKLVADFMAKKFPLDPLITHVLPFEKINEAFDLLRSGKSIRTVLTF,0.9166667,-0.03778854509687349,s^(-1),wildtype,SABIO, +train_WT_idx000040,train,kcat,esmc,5,WT,40,1.1.1.1,Rattus norvegicus,1-octanol,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1,MGTQGKVIKCKAAIAWKTGSPLCIEEIEVSPPKACEVRIQVIATCVCPTDINATDPKKKALFPVVLGHECAGIVESVGPGVTNFKPGDKVIPFFAPQCKRCKLCLSPLTNLCGKLRNFKYPTIDQELMEDRTSRFTCKGRSIYHFMGVSSFSQYTVVSEANLARVDDEANLERVCLIGCGFSSGYGAAINTAKVTPSSTCAVFGLGCVGLSAIIGCKIAGASRIIAIDINGEKFPKAKALGATDCLNPRELDKPVQDVITELTAGGVDYSLDCAGTAQTLKAAVDCTVLGWGSCTVVGAKVDKMTIPTVDVILGRSINGTFFGGWKSVDSVPNLVSDYKNKKFDLDLLVTHALPFESINDAIDLMKEGKSIRTILTF,2.083333,0.31875869313729016,s^(-1),wildtype,SABIO, +train_WT_idx000042,train,kcat,esmc,5,WT,42,1.1.1.1,Rattus norvegicus,1-octanol,CC1=C(/C=C/C(C)=C\C=C\C(C)=C\CO)C(C)(C)CCC1,MSTAGKVIKCKAAVLWELHKPFTIEDIEVAPPKAHEVRIKMVATGVCRSDDHVVSGTLVTPLPAVLGHEGAGIVESVGEGVTCVKPGDKVIPLFSPQCGECRICKHPESNFCSRSDLLMPRGTLREGTSRFSCKGKQIHNFISTSTFSQYTVVDDIAVAKIDGASPLDKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVIIGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYSKPIQEVLQEMTDGGVDFSFEVIGRLDTMTSALLSCHAACGVSVVVGVPPNAQNLSMNPMLLLLGRTWKGAIFGGFKSKDSVPKLVADFMAKKFPLDPLITHVLPFEKINEAFDLLRSGKSIRTVLTF,0.3833333,-0.41642345213078996,s^(-1),wildtype,SABIO, +train_WT_idx000044,train,kcat,esmc,5,WT,44,1.1.1.1,Rattus norvegicus,1-octanol,CC1=C(/C=C/C(C)=C/C=C\C(C)=C\CO)C(C)(C)CCC1,MSTAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICHTDDHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQNLSINPMLLLTGRTWKGAVYGGFKSKEGIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTVLTF,0.01416667,-1.848732222482426,s^(-1),wildtype,SABIO, +train_WT_idx000045,train,kcat,esmc,5,WT,45,1.1.1.1,Rattus norvegicus,1-octanol,CC1=C(/C=C/C(C)=C/C=C\C(C)=C\CO)C(C)(C)CCC1,MGTKGKVIKCKAAIAWEAGKPLCIEEVEVAPPKAHEVRIQIIATSLCHTDATVIDSKFEGLAFPVIVGHEAAGIVESIGPGVTNVKPGDKVIPLYAPLCRKCKFCLSPLTNLCGKISNLKSPASDQQLMEDKTSRFTCKGKPVYHFFGTSTFSQYTVVSDINLAKIDDDANLERVCLLGCGFSTGYGAAINNAKVTPGSTCAVFGLGGVGLSAVMGCKAAGASRIIGIDINSEKFVKAKALGATDCLNPRDLHKPIQEVIIELTKGGVDFALDCAGGSETMKAALDCTTAGWGSCTFIGVAAGSKGLTIFPEELIIGRTINGTFFGGWKSVDSIPKLVTDYKNKKFNLDALVTHTLPFDKISEAFDLMNQGKSVRTILIF,3.166667,0.5006023962843915,s^(-1),wildtype,SABIO, +train_WT_idx000047,train,kcat,esmc,5,WT,47,1.1.1.1,Rattus norvegicus,nadh,CC1=C(/C=C/C(C)=C/C=C\C(C)=C\CO)C(C)(C)CCC1,MGTQGKVIKCKAAIAWKTGSPLCIEEIEVSPPKACEVRIQVIATCVCPTDINATDPKKKALFPVVLGHECAGIVESVGPGVTNFKPGDKVIPFFAPQCKRCKLCLSPLTNLCGKLRNFKYPTIDQELMEDRTSRFTCKGRSIYHFMGVSSFSQYTVVSEANLARVDDEANLERVCLIGCGFSSGYGAAINTAKVTPSSTCAVFGLGCVGLSAIIGCKIAGASRIIAIDINGEKFPKAKALGATDCLNPRELDKPVQDVITELTAGGVDYSLDCAGTAQTLKAAVDCTVLGWGSCTVVGAKVDKMTIPTVDVILGRSINGTFFGGWKSVDSVPNLVSDYKNKKFDLDLLVTHALPFESINDAIDLMKEGKSIRTILTF,3.75,0.5740312677277188,s^(-1),wildtype,SABIO, +train_WT_idx000049,train,kcat,esmc,5,WT,49,1.1.1.1,Rattus norvegicus,nadh,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1,MSTAGKVIKCKAAVLWELHKPFTIEDIEVAPPKAHEVRIKMVATGVCRSDDHVVSGTLVTPLPAVLGHEGAGIVESVGEGVTCVKPGDKVIPLFSPQCGECRICKHPESNFCSRSDLLMPRGTLREGTSRFSCKGKQIHNFISTSTFSQYTVVDDIAVAKIDGASPLDKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVIIGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYSKPIQEVLQEMTDGGVDFSFEVIGRLDTMTSALLSCHAACGVSVVVGVPPNAQNLSMNPMLLLLGRTWKGAIFGGFKSKDSVPKLVADFMAKKFPLDPLITHVLPFEKINEAFDLLRSGKSIRTVLTF,0.3166667,-0.49939760371560843,s^(-1),wildtype,SABIO, +train_WT_idx000050,train,kcat,esmc,5,WT,50,1.1.1.1,Rattus norvegicus,nadh,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1,MGTQGKVIKCKAAIAWKTGSPLCIEEIEVSPPKACEVRIQVIATCVCPTDINATDPKKKALFPVVLGHECAGIVESVGPGVTNFKPGDKVIPFFAPQCKRCKLCLSPLTNLCGKLRNFKYPTIDQELMEDRTSRFTCKGRSIYHFMGVSSFSQYTVVSEANLARVDDEANLERVCLIGCGFSSGYGAAINTAKVTPSSTCAVFGLGCVGLSAIIGCKIAGASRIIAIDINGEKFPKAKALGATDCLNPRELDKPVQDVITELTAGGVDYSLDCAGTAQTLKAAVDCTVLGWGSCTVVGAKVDKMTIPTVDVILGRSINGTFFGGWKSVDSVPNLVSDYKNKKFDLDLLVTHALPFESINDAIDLMKEGKSIRTILTF,0.55,-0.2596373105057561,s^(-1),wildtype,SABIO, +train_WT_idx000051,train,kcat,esmc,5,WT,51,1.1.1.1,Rattus norvegicus,butanal,CC1=C(/C=C\C(C)=C\C=C\C(C)=C\C=O)C(C)(C)CCC1,MGTKGKVIKCKAAIAWEAGKPLCIEEVEVAPPKAHEVRIQIIATSLCHTDATVIDSKFEGLAFPVIVGHEAAGIVESIGPGVTNVKPGDKVIPLYAPLCRKCKFCLSPLTNLCGKISNLKSPASDQQLMEDKTSRFTCKGKPVYHFFGTSTFSQYTVVSDINLAKIDDDANLERVCLLGCGFSTGYGAAINNAKVTPGSTCAVFGLGGVGLSAVMGCKAAGASRIIGIDINSEKFVKAKALGATDCLNPRDLHKPIQEVIIELTKGGVDFALDCAGGSETMKAALDCTTAGWGSCTFIGVAAGSKGLTIFPEELIIGRTINGTFFGGWKSVDSIPKLVTDYKNKKFNLDALVTHTLPFDKISEAFDLMNQGKSVRTILIF,1.333333,0.12493862803466593,s^(-1),wildtype,SABIO, +train_WT_idx000052,train,kcat,esmc,5,WT,52,1.1.1.1,Rattus norvegicus,nad+,CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C=O)C(C)(C)CCC1,MSTAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICHTDDHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQNLSINPMLLLTGRTWKGAVYGGFKSKEGIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTVLTF,0.0375,-1.4259687322722812,s^(-1),wildtype,SABIO, +train_WT_idx000053,train,kcat,esmc,5,WT,53,1.1.1.1,Rattus norvegicus,12-hydroxydodecanoic acid,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MSTAGKVIKCKAAVLWELHKPFTIEDIEVAPPKAHEVRIKMVATGVCRSDDHVVSGTLVTPLPAVLGHEGAGIVESVGEGVTCVKPGDKVIPLFSPQCGECRICKHPESNFCSRSDLLMPRGTLREGTSRFSCKGKQIHNFISTSTFSQYTVVDDIAVAKIDGASPLDKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVIIGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYSKPIQEVLQEMTDGGVDFSFEVIGRLDTMTSALLSCHAACGVSVVVGVPPNAQNLSMNPMLLLLGRTWKGAIFGGFKSKDSVPKLVADFMAKKFPLDPLITHVLPFEKINEAFDLLRSGKSIRTVLTF,0.2833333,-0.5477023800988412,s^(-1),wildtype,SABIO, +train_WT_idx000054,train,kcat,esmc,5,WT,54,1.1.1.1,Rattus norvegicus,cyclohexanol,CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C=O)C(C)(C)CCC1,MGTQGKVIKCKAAIAWKTGSPLCIEEIEVSPPKACEVRIQVIATCVCPTDINATDPKKKALFPVVLGHECAGIVESVGPGVTNFKPGDKVIPFFAPQCKRCKLCLSPLTNLCGKLRNFKYPTIDQELMEDRTSRFTCKGRSIYHFMGVSSFSQYTVVSEANLARVDDEANLERVCLIGCGFSSGYGAAINTAKVTPSSTCAVFGLGCVGLSAIIGCKIAGASRIIAIDINGEKFPKAKALGATDCLNPRELDKPVQDVITELTAGGVDYSLDCAGTAQTLKAAVDCTVLGWGSCTVVGAKVDKMTIPTVDVILGRSINGTFFGGWKSVDSVPNLVSDYKNKKFDLDLLVTHALPFESINDAIDLMKEGKSIRTILTF,3.166667,0.5006023962843915,s^(-1),wildtype,SABIO, +train_WT_idx000056,train,kcat,esmc,5,WT,56,1.1.1.1,Rattus norvegicus,1-pentanol,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MSTAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICHTDDHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQNLSINPMLLLTGRTWKGAVYGGFKSKEGIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTVLTF,1.128333335,0.05243741894299918,s^(-1),wildtype,SABIO, +train_WT_idx000057,train,kcat,esmc,5,WT,57,1.1.1.1,Rattus norvegicus,2-buten-1-ol,CC1=C(/C=C/C(C)=C/C=C\C(C)=C\C=O)C(C)(C)CCC1,MSTAGKVIKCKAAVLWELHKPFTIEDIEVAPPKAHEVRIKMVATGVCRSDDHVVSGTLVTPLPAVLGHEGAGIVESVGEGVTCVKPGDKVIPLFSPQCGECRICKHPESNFCSRSDLLMPRGTLREGTSRFSCKGKQIHNFISTSTFSQYTVVDDIAVAKIDGASPLDKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVIIGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYSKPIQEVLQEMTDGGVDFSFEVIGRLDTMTSALLSCHAACGVSVVVGVPPNAQNLSMNPMLLLLGRTWKGAIFGGFKSKDSVPKLVADFMAKKFPLDPLITHVLPFEKINEAFDLLRSGKSIRTVLTF,0.1233333,-0.9089196480295703,s^(-1),wildtype,SABIO, +train_WT_idx000058,train,kcat,esmc,5,WT,58,1.1.1.1,Rattus norvegicus,2-buten-1-ol,CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C=O)C(C)(C)CCC1,MGTKGKVIKCKAAIAWEAGKPLCIEEVEVAPPKAHEVRIQIIATSLCHTDATVIDSKFEGLAFPVIVGHEAAGIVESIGPGVTNVKPGDKVIPLYAPLCRKCKFCLSPLTNLCGKISNLKSPASDQQLMEDKTSRFTCKGKPVYHFFGTSTFSQYTVVSDINLAKIDDDANLERVCLLGCGFSTGYGAAINNAKVTPGSTCAVFGLGGVGLSAVMGCKAAGASRIIGIDINSEKFVKAKALGATDCLNPRDLHKPIQEVIIELTKGGVDFALDCAGGSETMKAALDCTTAGWGSCTFIGVAAGSKGLTIFPEELIIGRTINGTFFGGWKSVDSIPKLVTDYKNKKFNLDALVTHTLPFDKISEAFDLMNQGKSVRTILIF,0.1833333,-0.7367586441880588,s^(-1),wildtype,SABIO, +train_WT_idx000060,train,kcat,esmc,5,WT,60,1.1.1.1,Rattus norvegicus,2-buten-1-ol,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPWQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNNSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP,3.475,0.5409548089261327,s^(-1),wildtype,SABIO, +train_WT_idx000061,train,kcat,esmc,5,WT,61,1.1.1.1,Rattus norvegicus,cyclohexanol,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPWQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNNSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP,6.233333500000001,0.7947203634289884,s^(-1),wildtype,SABIO, +train_WT_idx000063,train,kcat,esmc,5,WT,63,1.1.1.1,Rattus norvegicus,1-butanol,CCCCCCCCO,MSTAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICHTDDHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQNLSINPMLLLTGRTWKGAVYGGFKSKEGIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTVLTF,0.6416667,-0.19269049831439122,s^(-1),wildtype,SABIO, +train_WT_idx000064,train,kcat,esmc,5,WT,64,1.1.1.1,Rattus norvegicus,12-hydroxydodecanoic acid,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1,MGTKGKVIKCKAAIAWEAGKPLCIEEVEVAPPKAHEVRIQIIATSLCHTDATVIDSKFEGLAFPVIVGHEAAGIVESIGPGVTNVKPGDKVIPLYAPLCRKCKFCLSPLTNLCGKISNLKSPASDQQLMEDKTSRFTCKGKPVYHFFGTSTFSQYTVVSDINLAKIDDDANLERVCLLGCGFSTGYGAAINNAKVTPGSTCAVFGLGGVGLSAVMGCKAAGASRIIGIDINSEKFVKAKALGATDCLNPRDLHKPIQEVIIELTKGGVDFALDCAGGSETMKAALDCTTAGWGSCTFIGVAAGSKGLTIFPEELIIGRTINGTFFGGWKSVDSIPKLVTDYKNKKFNLDALVTHTLPFDKISEAFDLMNQGKSVRTILIF,2.116667,0.3256525389651397,s^(-1),wildtype,SABIO, +train_WT_idx000065,train,kcat,esmc,5,WT,65,1.1.1.1,Coturnix coturnix japonica,ethanol,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1O,MGTKGKVIKCKAAIAWEAGKPLCIEEVEVAPPKAHEVRIQIIATSLCHTDATVIDSKFEGLAFPVIVGHEAAGIVESIGPGVTNVKPGDKVIPLYAPLCRKCKFCLSPLTNLCGKISNLKSPASDQQLMEDKTSRFTCKGKPVYHFFGTSTFSQYTVVSDINLAKIDDDANLERVCLLGCGFSTGYGAAINNAKVTPGSTCAVFGLGGVGLSAVMGCKAAGASRIIGIDINSEKFVKAKALGATDCLNPRDLHKPIQEVIIELTKGGVDFALDCAGGSETMKAALDCTTAGWGSCTFIGVAAGSKGLTIFPEELIIGRTINGTFFGGWKSVDSIPKLVTDYKNKKFNLDALVTHTLPFDKISEAFDLMNQGKSVRTILIF,34.16667,1.533602653042302,s^(-1),wildtype,SABIO, +train_WT_idx000067,train,kcat,esmc,5,WT,67,1.1.1.1,Coturnix coturnix japonica,cyclohexanol,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1=O,MGTKGKVIKCKAAIAWEAGKPLCIEEVEVAPPKAHEVRIQIIATSLCHTDATVIDSKFEGLAFPVIVGHEAAGIVESIGPGVTNVKPGDKVIPLYAPLCRKCKFCLSPLTNLCGKISNLKSPASDQQLMEDKTSRFTCKGKPVYHFFGTSTFSQYTVVSDINLAKIDDDANLERVCLLGCGFSTGYGAAINNAKVTPGSTCAVFGLGGVGLSAVMGCKAAGASRIIGIDINSEKFVKAKALGATDCLNPRDLHKPIQEVIIELTKGGVDFALDCAGGSETMKAALDCTTAGWGSCTFIGVAAGSKGLTIFPEELIIGRTINGTFFGGWKSVDSIPKLVTDYKNKKFNLDALVTHTLPFDKISEAFDLMNQGKSVRTILIF,20.0,1.3010299956639813,s^(-1),wildtype,SABIO, +train_WT_idx000068,train,kcat,esmc,5,WT,68,1.1.1.1,Coturnix coturnix japonica,cyclohexanol,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CC=C1,MSTAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICHTDDHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQNLSINPMLLLTGRTWKGAVYGGFKSKEGIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTVLTF,0.2166667,-0.6642078312622763,s^(-1),wildtype,SABIO, +train_WT_idx000069,train,kcat,esmc,5,WT,69,1.1.1.1,Coturnix coturnix japonica,cyclohexanol,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CC=C1,MGTKGKVIKCKAAIAWEAGKPLCIEEVEVAPPKAHEVRIQIIATSLCHTDATVIDSKFEGLAFPVIVGHEAAGIVESIGPGVTNVKPGDKVIPLYAPLCRKCKFCLSPLTNLCGKISNLKSPASDQQLMEDKTSRFTCKGKPVYHFFGTSTFSQYTVVSDINLAKIDDDANLERVCLLGCGFSTGYGAAINNAKVTPGSTCAVFGLGGVGLSAVMGCKAAGASRIIGIDINSEKFVKAKALGATDCLNPRDLHKPIQEVIIELTKGGVDFALDCAGGSETMKAALDCTTAGWGSCTFIGVAAGSKGLTIFPEELIIGRTINGTFFGGWKSVDSIPKLVTDYKNKKFNLDALVTHTLPFDKISEAFDLMNQGKSVRTILIF,1.216667,0.08517172872158552,s^(-1),wildtype,SABIO, +train_WT_idx000072,train,kcat,esmc,5,WT,72,1.1.1.1,Coturnix coturnix japonica,fomepizole,OCc1ccccc1,MGTKGKVIKCKAAIAWEAGKPLCIEEVEVAPPKAHEVRIQIIATSLCHTDATVIDSKFEGLAFPVIVGHEAAGIVESIGPGVTNVKPGDKVIPLYAPLCRKCKFCLSPLTNLCGKISNLKSPASDQQLMEDKTSRFTCKGKPVYHFFGTSTFSQYTVVSDINLAKIDDDANLERVCLLGCGFSTGYGAAINNAKVTPGSTCAVFGLGGVGLSAVMGCKAAGASRIIGIDINSEKFVKAKALGATDCLNPRDLHKPIQEVIIELTKGGVDFALDCAGGSETMKAALDCTTAGWGSCTFIGVAAGSKGLTIFPEELIIGRTINGTFFGGWKSVDSIPKLVTDYKNKKFNLDALVTHTLPFDKISEAFDLMNQGKSVRTILIF,9.166667,0.9622114549031265,s^(-1),wildtype,SABIO, +train_WT_idx000073,train,kcat,esmc,5,WT,73,1.1.1.1,Coturnix coturnix japonica,benzyl alcohol,OCCc1c[nH]c2ccccc12,MGTKGKVIKCKAAIAWEAGKPLCIEEVEVAPPKAHEVRIQIIATSLCHTDATVIDSKFEGLAFPVIVGHEAAGIVESIGPGVTNVKPGDKVIPLYAPLCRKCKFCLSPLTNLCGKISNLKSPASDQQLMEDKTSRFTCKGKPVYHFFGTSTFSQYTVVSDINLAKIDDDANLERVCLLGCGFSTGYGAAINNAKVTPGSTCAVFGLGGVGLSAVMGCKAAGASRIIGIDINSEKFVKAKALGATDCLNPRDLHKPIQEVIIELTKGGVDFALDCAGGSETMKAALDCTTAGWGSCTFIGVAAGSKGLTIFPEELIIGRTINGTFFGGWKSVDSIPKLVTDYKNKKFNLDALVTHTLPFDKISEAFDLMNQGKSVRTILIF,1.833333,0.2632413558119412,s^(-1),wildtype,SABIO, +train_WT_idx000074,train,kcat,esmc,5,WT,74,1.1.1.1,Coturnix coturnix japonica,nadh,O=C(O)CCCCCCCCCCCCCCCO,MGTKGKVIKCKAAIAWEAGKPLCIEEVEVAPPKAHEVRIQIIATSLCHTDATVIDSKFEGLAFPVIVGHEAAGIVESIGPGVTNVKPGDKVIPLYAPLCRKCKFCLSPLTNLCGKISNLKSPASDQQLMEDKTSRFTCKGKPVYHFFGTSTFSQYTVVSDINLAKIDDDANLERVCLLGCGFSTGYGAAINNAKVTPGSTCAVFGLGGVGLSAVMGCKAAGASRIIGIDINSEKFVKAKALGATDCLNPRDLHKPIQEVIIELTKGGVDFALDCAGGSETMKAALDCTTAGWGSCTFIGVAAGSKGLTIFPEELIIGRTINGTFFGGWKSVDSIPKLVTDYKNKKFNLDALVTHTLPFDKISEAFDLMNQGKSVRTILIF,6.166667,0.7900504971587281,s^(-1),wildtype,SABIO, +train_WT_idx000075,train,kcat,esmc,5,WT,75,1.1.1.1,Mesocricetus auratus,ethanol,CC(C)O,MGTKGKVIKCKAAIAWEAGKPLCIEEVEVAPPKAHEVRIQIIATSLCHTDATVIDSKFEGLAFPVIVGHEAAGIVESIGPGVTNVKPGDKVIPLYAPLCRKCKFCLSPLTNLCGKISNLKSPASDQQLMEDKTSRFTCKGKPVYHFFGTSTFSQYTVVSDINLAKIDDDANLERVCLLGCGFSTGYGAAINNAKVTPGSTCAVFGLGGVGLSAVMGCKAAGASRIIGIDINSEKFVKAKALGATDCLNPRDLHKPIQEVIIELTKGGVDFALDCAGGSETMKAALDCTTAGWGSCTFIGVAAGSKGLTIFPEELIIGRTINGTFFGGWKSVDSIPKLVTDYKNKKFNLDALVTHTLPFDKISEAFDLMNQGKSVRTILIF,0.75,-0.12493873660829995,s^(-1),wildtype,SABIO, +train_WT_idx000076,train,kcat,esmc,5,WT,76,1.1.1.1,Mesocricetus auratus,ethanol,CCO,MSTAGKVIKCKAAVLWEEKKPFSIEEVEVAPPKAHEVRIKMVATGICRSDDHVVSGTLVTPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFTPQCGKCRVCKHPEGNFCLKNDLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVTALSCCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGAIFGGFKSKDSVPKLVADFMAKKFALDPLITHVLPFEKINEGFDLLRSGESIRTILTF,7.8,0.8920946026904804,s^(-1),wildtype,SABIO, +train_WT_idx000081,train,kcat,esmc,5,WT,81,1.1.1.1,Mesocricetus auratus,ethanol,CCCCCCO,MSTAGKVIKCKAAVLWEEKKPFSIEEVEVAPPKAHEVRIKMVATGICRSDDHVVSGTLVTPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFTPQCGKCRVCKHPEGNFCLKNDLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVTALSCCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGAIFGGFKSKDSVPKLVADFMAKKFALDPLITHVLPFEKINEGFDLLRSGESIRTILTF,4.65,0.667452952889954,s^(-1),wildtype,SABIO, +train_WT_idx000082,train,kcat,esmc,5,WT,82,1.1.1.1,Mesocricetus auratus,ethanol,OC1CCCCC1,MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAAGICRSDEHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRICKNPESNYCLKNDLGNPRGTLQDGTRRFTCSGKPIHHFVGVSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSINPMLLLTGRTWKGAIFGGFKSKESVPKLVADFMAKKFSLDALITNILPFEKINEGFDLLRSGKSIRTVLTF,1.966667,0.29373083053170973,s^(-1),wildtype,SABIO, +train_WT_idx000083,train,kcat,esmc,5,WT,83,1.1.1.1,Mesocricetus auratus,ethanol,OC1CCCCC1,MSTAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICHTDDHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQNLSINPMLLLTGRTWKGAVYGGFKSKEGIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTVLTF,0.2,-0.6989700043360187,s^(-1),wildtype,SABIO, +train_WT_idx000084,train,kcat,esmc,5,WT,84,1.1.1.1,Mesocricetus auratus,1-butanol,CO,MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAAGICRSDEHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRICKNPESNYCLKNDLGNPRGTLQDGTRRFTCSGKPIHHFVGVSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSINPMLLLTGRTWKGAIFGGFKSKESVPKLVADFMAKKFSLDALITNILPFEKINEGFDLLRSGKSIRTVLTF,0.21666665,-0.664207931484076,s^(-1),wildtype,SABIO, +train_WT_idx000087,train,kcat,esmc,5,WT,87,1.1.1.1,Mesocricetus auratus,nad+,O=C(O)CCCCCCCCCCCCCCCO,MSTAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICHTDDHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQNLSINPMLLLTGRTWKGAVYGGFKSKEGIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTVLTF,1.1166665,0.04792348749710604,s^(-1),wildtype,SABIO, +train_WT_idx000089,train,kcat,esmc,5,WT,89,1.1.1.1,Mesocricetus auratus,nad+,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAVGICGTDDHVVSGTMVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLAIPQCGKCRICKNPESNYCLKNDVSNPQGTLQDGTSRFTCRRKPIHHFLGISTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAIMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSMNPMLLLTGRTWKGAILGGFKSKECVPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTILMF,2.6666665,0.42596870512887514,s^(-1),wildtype,SABIO, +train_WT_idx000090,train,kcat,esmc,5,WT,90,1.1.1.1,Mesocricetus auratus,nad+,OC1CCCCC1,MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAVGICGTDDHVVSGTMVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLAIPQCGKCRICKNPESNYCLKNDVSNPQGTLQDGTSRFTCRRKPIHHFLGISTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAIMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSMNPMLLLTGRTWKGAILGGFKSKECVPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTILMF,1.966667,0.29373083053170973,s^(-1),wildtype,SABIO, +train_WT_idx000091,train,kcat,esmc,5,WT,91,1.1.1.1,Mesocricetus auratus,nad+,O=C(O)CCCCCCCCCCCCCCCO,MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAVGICGTDDHVVSGTMVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLAIPQCGKCRICKNPESNYCLKNDVSNPQGTLQDGTSRFTCRRKPIHHFLGISTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAIMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSMNPMLLLTGRTWKGAILGGFKSKECVPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTILMF,1.8333335,0.26324147425589617,s^(-1),wildtype,SABIO, +train_WT_idx000092,train,kcat,esmc,5,WT,92,1.1.1.1,Mesocricetus auratus,1-hexanol,OCc1ccccc1,MSTAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICHTDDHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQNLSINPMLLLTGRTWKGAVYGGFKSKEGIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTVLTF,0.9666667,-0.014723241845034825,s^(-1),wildtype,SABIO, +train_WT_idx000093,train,kcat,esmc,5,WT,93,1.1.1.1,Mesocricetus auratus,12-hydroxydodecanoic acid,OCc1ccccc1,MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAAGICRSDEHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRICKNPESNYCLKNDLGNPRGTLQDGTRRFTCSGKPIHHFVGVSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSINPMLLLTGRTWKGAIFGGFKSKESVPKLVADFMAKKFSLDALITNILPFEKINEGFDLLRSGKSIRTVLTF,1.916667,0.2825466654994366,s^(-1),wildtype,SABIO, +train_WT_idx000095,train,kcat,esmc,5,WT,95,1.1.1.1,Mesocricetus auratus,cyclohexanol,OCCO,MSTAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICHTDDHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQNLSINPMLLLTGRTWKGAVYGGFKSKEGIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTVLTF,0.8333333,-0.07918126341940442,s^(-1),wildtype,SABIO, 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norvegicus,xylitol,O=P(O)(O)OC[C@@H](O)CO,MYTSFHRIDLPRTIVVGGGVLDKAGGYVSGVAQRGSYVLVVSGPTVSSKYFERLRASLEAEGLTVGLKIIRDATVETAEEVAREALESRIEVVAGLGGGKSIDVAKYASKRAGSVFVSIPTVASHDGITSPFSSLKGFDKPISRPAKAPEAIIIDVDVIAEAPRRYNIAGFGDLIGKYTAVLDWRLAHKLRLEYYGEYAASLALLSAKHVSQYAEEIALGTREGYRVLLEALVSSGVSMCIAGSTRPASGSEHLFAHALHIVARNKPLHGEAVGVGTIMMAYLHGKNWRRIRGLLKTVGAPTNAKELGVEDDEVVEALTIAARIRPERYTILGEKGLTREAAEALARKTGVI,0.09416667,-1.0261027871909494,s^(-1),wildtype,SABIO, +train_WT_idx000574,train,kcat,esmc,5,WT,574,1.1.1.10,Rattus norvegicus,xylitol,CC(=O)[C@@H](O)[C@H](O)COP(=O)(O)O,MKQLTILGSTGSIGCSTLDVVRHNPEHFRVVALVAGKNVTRMVEQCLEFSPRYAVMDDEASAKLLKTMLQQQGSRTEVLSGQQAACDMAALEDVDQVMAAIVGAAGLLPTLAAIRAGKTILLANKESLVTCGRLFMDAVKQSKAQLLPVDSEHNAIFQSLPQPIQHNLGYADLEQNGVVSILLTGSGGPFRETPLRDLATMTPDQACRHPNWSMGRKISVDSATMMNKGLEYIEARWLFNASASQMEVLIHPQSVIHSMVRYQDGSVLAQLGEPDMRTPIAHTMAWPNRVNSGVKPLDFCKLSALTFAAPDYDRYPCLKLAMEAFEQGQAATTALNAANEITVAAFLAQQIRFTDIAALNLSVLEKMDMREPQCVDDVLSVDANAREVARKEVMRLAS,1097.8335,3.0405364789899254,s^(-1),wildtype,SABIO, +train_WT_idx000575,train,kcat,esmc,5,WT,575,1.1.1.10,Rattus norvegicus,xylitol,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MKQLTILGSTGSIGCSTLDVVRHNPEHFRVVALVAGKNVTRMVEQCLEFSPRYAVMDDEASAKLLKTMLQQQGSRTEVLSGQQAACDMAALEDVDQVMAAIVGAAGLLPTLAAIRAGKTILLANKESLVTCGRLFMDAVKQSKAQLLPVDSEHNAIFQSLPQPIQHNLGYADLEQNGVVSILLTGSGGPFRETPLRDLATMTPDQACRHPNWSMGRKISVDSATMMNKGLEYIEARWLFNASASQMEVLIHPQSVIHSMVRYQDGSVLAQLGEPDMRTPIAHTMAWPNRVNSGVKPLDFCKLSALTFAAPDYDRYPCLKLAMEAFEQGQAATTALNAANEITVAAFLAQQIRFTDIAALNLSVLEKMDMREPQCVDDVLSVDANAREVARKEVMRLAS,61.15,1.7863964613723042,s^(-1),wildtype,SABIO, +train_WT_idx000578,train,kcat,esmc,5,WT,578,1.1.1.10,Rattus norvegicus,nadp+,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,VLVGSGMIGGVMATLIVQKNLGDVVMFDIVKNMPLGKALDTSHTNVMAYSNCQVTGSNTYEDLKGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNYCPNAFIIVVTNPADVMVQLLHQHSGVSKNKIVGLGGVLDTSRLKYYISQKLNVCPRDVNAHIVGAHGNKMVVLKRYITVGGIPLQEFINNKKITDAELDAIFDRTVNTALEIVNYHASPYVAPAAAIIEMAESYLKDLKKVLICSTLLEGQYGHTGVFGGTPLVLGCNGVEQVFELQLNAEEKKMFDDAI,266.6667,2.425968786559088,s^(-1),wildtype,SABIO, +train_WT_idx000579,train,kcat,esmc,5,WT,579,1.1.1.10,Rattus norvegicus,nadp+,CC(=O)C(=O)[O-],VLVGSGMIGGVMATLIVQKNLGDVVMFDIVKNMPYGKALDTSHMNVMAYSNCKVTGSNSYEDLKGADVVIVTAGFTKVPGKSDKEWNRDDLLPLNNKIMIEIGGHVKNYCPNAFIIVVTNPVDVMVQLLHKHSGVPKNKIVGLGGVLDTSRLKYYISQKLNVCPRDVNALIVAAHGNKMVPLKRYITVGGIPLQEFINNKKITDAELDAIFDRTVNTALEIVNLHASPYVAPAAAIIEMAESYIKDLKKVLICSTLLEGQYGHSDIFGGTPLVLGANGVEQVIELQLNSEEKKKFDEAI,125.0,2.0969100130080562,s^(-1),wildtype,SABIO, +train_WT_idx000580,train,kcat,esmc,5,WT,580,1.1.1.10,Mus musculus,dimethylglyoxal,CC(=O)Oc1c(-c2c(C)cc3c(C(C)C)c(O)c(O)c(C#N)c3c2OC(C)=O)c(C)cc2c(C(C)C)c(O)c(O)c(C#N)c12,VLVGSGMIGGVMATLIVQKNLGDVVMFDVVKNMPQGKALDTSHSNVMAYSNCKVTGSNSYDDLKGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNLCPNAFIIVVTNPVDVMVQLLFEHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNALIVGAHGNKMVLLKRYITVGGIPLQEFINNKKITDEEVEGIFDRTVNTALEIVNLLASPYVAPAAAIIEMAESYLKDIKKVLVCSTLLEGQYGHSNIFGGTPLVIGGTGVEQVIELQLNAEEKTKFDEAV,126.6667,2.102662456185154,s^(-1),wildtype,SABIO, +train_WT_idx000582,train,kcat,esmc,5,WT,582,1.1.1.10,Mesocricetus auratus,"1,4-dibromo-2,3-butanedione",C[C@H](O)C(=O)[O-],MAPKAKIVLVGSGMIGGVMATLIVQKNLGDVVLFDIVKNMPHGKALDTSHTNVMAYSNCKVSGSNTYDDLAGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKKNCPNAFIIVVTNPVDVMVQLLHQHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNAHIVGAHGNKMVLLKRYITVGGIPLQEFINNKLISDAELEAIFDRTVNTALEIVNLHASPYVAPAAAIIEMAESYLKDLKKVLICSTLLEGQYGHSDIFGGTPVVLGANGVEQVIELQLNSEEKAKFDEAIAETKRMKALA,65.0,1.8129133566428557,s^(-1),wildtype,SABIO, +train_WT_idx000583,train,kcat,esmc,5,WT,583,1.1.1.10,Rattus norvegicus,"2,3-pentanedione",C[C@H](O)C(=O)[O-],LLVYDNLLLNDKNEMNKDSSYDKKTNALDNYKNDSTIDMEKK,65.0,1.8129133566428557,s^(-1),wildtype,SABIO, +train_WT_idx000584,train,kcat,esmc,5,WT,584,1.1.1.10,Cavia porcellus,"2,3-pentanedione",C[C@H](O)C(=O)[O-],VLVGSGMIGGVMATLIVQKNLGDVVMFDIVKNMPLGKALDTSHTNVMAYSNCQVTGSNTYEDLKGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNYCPNAFIIVVTNPADVMVQLLHQHSGVSKNKIVGLGGVLDTSRLKYYISQKLNVCPRDVNAHIVGAHGNKMVVLKRYITVGGIPLQEFINNKKITDAELDAIFDRTVNTALEIVNYHASPYVAPAAAIIEMAESYLKDLKKVLICSTLLEGQYGHTGVFGGTPLVLGCNGVEQVFELQLNAEEKKMFDDAI,25.0,1.3979400086720377,s^(-1),wildtype,SABIO, +train_WT_idx000585,train,kcat,esmc,5,WT,585,1.1.1.10,Homo sapiens,"2,3-pentanedione",C[C@H](O)C(=O)[O-],VLVGSGMIGGVMATLIVQKNLGDVVMFDVVKNMPQGKALDTSHSNVMAYSNCKVTGSNSYDDLKGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNLCPNAFIIVVTNPVDVMVQLLFEHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNALIVGAHGNKMVLLKRYITVGGIPLQEFINNKKITDEEVEGIFDRTVNTALEIVNLLASPYVAPAAAIIEMAESYLKDIKKVLVCSTLLEGQYGHSNIFGGTPLVIGGTGVEQVIELQLNAEEKTKFDEAV,23.33333,1.367976723252521,s^(-1),wildtype,SABIO, +train_WT_idx000586,train,kcat,esmc,5,WT,586,1.1.1.10,Rattus norvegicus,"2,3-hexanedione",C[C@H](O)C(=O)[O-],MTPKPKIVLVGSGMIGGVMATLIVQKNLGDVVMFDVVKNMPQGKALDTSHSNVMAYSNCKVTGSNSYDDLKGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNLCPNAFIIVVTNPVDVMVQLLFEHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNALIVGAHGNKMVLLKRYITVGGIPLQEFINNKKITDEEVEGIFDRTVNTALEIVNLLASPYVAPAAAIIEMAESYLKDIKKVLVCSTLLEGQYGHSNIFGGTPLVIGGTGVEQVIELQLNAEEKTKFDEAVAETKRMKALI,23.33333,1.367976723252521,s^(-1),wildtype,SABIO, +train_WT_idx000587,train,kcat,esmc,5,WT,587,1.1.1.10,Mesocricetus auratus,"2,3-hexanedione",N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MAPKAKIVLVGSGMIGGVMATLIVQKNLGDVVLFDIVKNMPHGKALDTSHTNVMAYSNCKVSGSNTYDDLAGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKKNCPNAFIIVVTNPVDVMVQLLHQHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNAHIVGAHGNKMVLLKRYITVGGIPLQEFINNKLISDAELEAIFDRTVNTALEIVNLHASPYVAPAAAIIEMAESYLKDLKKVLICSTLLEGQYGHSDIFGGTPVVLGANGVEQVIELQLNSEEKAKFDEAIAETKRMKALA,148.3333,2.1712386586669927,s^(-1),wildtype,SABIO, +train_WT_idx000588,train,kcat,esmc,5,WT,588,1.1.1.10,Cavia porcellus,"2,3-hexanedione",N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,VLVGSGMIGGVMATLIVQKNLGDVVMFDIVKNMPYGKALDTSHMNVMAYSNCKVTGSNSYEDLKGADVVIVTAGFTKVPGKSDKEWNRDDLLPLNNKIMIEIGGHVKNYCPNAFIIVVTNPVDVMVQLLHKHSGVPKNKIVGLGGVLDTSRLKYYISQKLNVCPRDVNALIVAAHGNKMVPLKRYITVGGIPLQEFINNKKITDAELDAIFDRTVNTALEIVNLHASPYVAPAAAIIEMAESYIKDLKKVLICSTLLEGQYGHSDIFGGTPLVLGANGVEQVIELQLNSEEKKKFDEAI,125.0,2.0969100130080562,s^(-1),wildtype,SABIO, +train_WT_idx000590,train,kcat,esmc,5,WT,590,1.1.1.10,Mus musculus,"3,4-hexanedione",N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MTPKPKIVLVGSGMIGGVMATLIVQKNLGDVVMFDVVKNMPQGKALDTSHSNVMAYSNCKVTGSNSYDDLKGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNLCPNAFIIVVTNPVDVMVQLLFEHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNALIVGAHGNKMVLLKRYITVGGIPLQEFINNKKITDEEVEGIFDRTVNTALEIVNLLASPYVAPAAAIIEMAESYLKDIKKVLVCSTLLEGQYGHSNIFGGTPLVIGGTGVEQVIELQLNAEEKTKFDEAVAETKRMKALI,126.6667,2.102662456185154,s^(-1),wildtype,SABIO, +train_WT_idx000591,train,kcat,esmc,5,WT,591,1.1.1.10,Rattus norvegicus,"3,4-hexanedione",N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,LLVYDNLLLNDKNEMNKDSSYDKKTNALDNYKNDSTIDMEKK,65.0,1.8129133566428557,s^(-1),wildtype,SABIO, +train_WT_idx000593,train,kcat,esmc,5,WT,593,1.1.1.10,Homo sapiens,"2,3-heptanedione",N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,VLVGSGMIGGVMATLIVQKNLGDVVMFDIVKNMPYGKALDTSHMNVMAYSNCKVTGSNSYEDLKGADVVIVTAGFTKVPGKSDKEWNRDDLLPLNNKIMIEIGGHVKNYCPNAFIIVVTNPVDVMVQLLHKHSGVPKNKIVGLGGVLDTSRLKYYISQKLNVCPRDVNALIVAAHGNKMVPLKRYITVGGIPLQEFINNKKITDAELDAIFDRTVNTALEIVNLHASPYVAPAAAIIEMAESYIKDLKKVLICSTLLEGQYGHSDIFGGTPLVLGANGVEQVIELQLNSEEKKKFDEAI,38.33333,1.58357654786921,s^(-1),wildtype,SABIO, +train_WT_idx000594,train,kcat,esmc,5,WT,594,1.1.1.10,Homo sapiens,isatin,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,VLVGSGMIGGVMATLIVQKNLGDVVMFDVVKNMPQGKALDTSHSNVMAYSNCKVTGSNSYDDLKGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNLCPNAFIIVVTNPVDVMVQLLFEHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNALIVGAHGNKMVLLKRYITVGGIPLQEFINNKKITDEEVEGIFDRTVNTALEIVNLLASPYVAPAAAIIEMAESYLKDIKKVLVCSTLLEGQYGHSNIFGGTPLVIGGTGVEQVIELQLNAEEKTKFDEAV,23.33333,1.367976723252521,s^(-1),wildtype,SABIO, +train_WT_idx000595,train,kcat,esmc,5,WT,595,1.1.1.10,Cavia porcellus,"1-phenyl-1,2-propanedione",N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MTPKPKIVLVGSGMIGGVMATLIVQKNLGDVVMFDVVKNMPQGKALDTSHSNVMAYSNCKVTGSNSYDDLKGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNLCPNAFIIVVTNPVDVMVQLLFEHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNALIVGAHGNKMVLLKRYITVGGIPLQEFINNKKITDEEVEGIFDRTVNTALEIVNLLASPYVAPAAAIIEMAESYLKDIKKVLVCSTLLEGQYGHSNIFGGTPLVIGGTGVEQVIELQLNAEEKTKFDEAVAETKRMKALI,23.33333,1.367976723252521,s^(-1),wildtype,SABIO, +train_WT_idx000596,train,kcat,esmc,5,WT,596,1.1.1.10,Homo sapiens,"1-phenyl-1,2-propanedione",CC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MAPKAKIVLVGSGMIGGVMATLIVQKNLGDVVLFDIVKNMPHGKALDTSHTNVMAYSNCKVSGSNTYDDLAGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKKNCPNAFIIVVTNPVDVMVQLLHQHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNAHIVGAHGNKMVLLKRYITVGGIPLQEFINNKLISDAELEAIFDRTVNTALEIVNLHASPYVAPAAAIIEMAESYLKDLKKVLICSTLLEGQYGHSDIFGGTPVVLGANGVEQVIELQLNSEEKAKFDEAIAETKRMKALA,250.0,2.3979400086720375,s^(-1),wildtype,SABIO, +train_WT_idx000598,train,kcat,esmc,5,WT,598,1.1.1.10,Cavia porcellus,propioin,CC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,VLVGSGMIGGVMATLIVQKNLGDVVMFDIVKNMPLGKALDTSHTNVMAYSNCQVTGSNTYEDLKGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNYCPNAFIIVVTNPADVMVQLLHQHSGVSKNKIVGLGGVLDTSRLKYYISQKLNVCPRDVNAHIVGAHGNKMVVLKRYITVGGIPLQEFINNKKITDAELDAIFDRTVNTALEIVNYHASPYVAPAAAIIEMAESYLKDLKKVLICSTLLEGQYGHTGVFGGTPLVLGCNGVEQVFELQLNAEEKKMFDDAI,153.3333,2.1856364825500574,s^(-1),wildtype,SABIO, +train_WT_idx000599,train,kcat,esmc,5,WT,599,1.1.1.10,Mus musculus,acetoin,CC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,VLVGSGMIGGVMATLIVQKNLGDVVMFDVVKNMPQGKALDTSHSNVMAYSNCKVTGSNSYDDLKGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNLCPNAFIIVVTNPVDVMVQLLFEHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNALIVGAHGNKMVLLKRYITVGGIPLQEFINNKKITDEEVEGIFDRTVNTALEIVNLLASPYVAPAAAIIEMAESYLKDIKKVLVCSTLLEGQYGHSNIFGGTPLVIGGTGVEQVIELQLNAEEKTKFDEAV,333.3333,2.522878701850887,s^(-1),wildtype,SABIO, +train_WT_idx000600,train,kcat,esmc,5,WT,600,1.1.1.10,Mus musculus,acetoin,CC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MTPKPKIVLVGSGMIGGVMATLIVQKNLGDVVMFDVVKNMPQGKALDTSHSNVMAYSNCKVTGSNSYDDLKGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNLCPNAFIIVVTNPVDVMVQLLFEHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNALIVGAHGNKMVLLKRYITVGGIPLQEFINNKKITDEEVEGIFDRTVNTALEIVNLLASPYVAPAAAIIEMAESYLKDIKKVLVCSTLLEGQYGHSNIFGGTPLVIGGTGVEQVIELQLNAEEKTKFDEAVAETKRMKALI,333.3333,2.522878701850887,s^(-1),wildtype,SABIO, +train_WT_idx000602,train,kcat,esmc,5,WT,602,1.1.1.10,Rattus norvegicus,acetoin,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MKNNGGARVVVIGAGFVGASYVFALMNQGIADEIVLIDANESKAIGDAMDFNHGKVFAPKPVDIWHGDYDDCRDADLVVICAGANQKPGETRLDLVDKNIAIFRSIVESVMASGFQGLFLVATNPVDILTYATWKFSGLPHERVIGSGTILDTARFRFLLGEYFSVAPQNVHAYIIGEHGDTELPVWSQAYIGVMPIRKLVESKGEEAQKDLERIFVNVRDAAYQIIEKKGATYYGIAMGLARVTRAILHNENAILTVSAYLDGLYGERDVYIGVPAVINRNGIREVIEIELNDDEKNRFHHSAATLKSVLARAFTR,22.75,1.3569814009931311,s^(-1),wildtype,SABIO, +train_WT_idx000604,train,kcat,esmc,5,WT,604,1.1.1.10,Rattus norvegicus,acetoin,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MATLKEKLMTPVAAASAVPSSKITVVGVGQVGMACAVSILGKGLCDELALVDVLEDKLKGEMMDLQHGSLFLQTHKIVADKDYAVTANSKIVVVTAGVRQQEGESRLNLVQRNVGVFKGIIPQIVKYSPNCTILVVSNPVDILTYVTWKLSGLPKHRVIGSGCNLDTARFRYLMAERLGIHPTSCHGWILGEHGDSSVAVWSGVNVAGVSLQELNPAMGTDKDSENWKEVHKQVVESAYEVIRLKGYTNWAIGLSVAELCETMLKNLCRVHSVSTLVKGTYGIENDVFLSLPCVLSASGLTSVINQKLKDDEVAQLKKSADTLWSIQKDLKDM,1433.333,3.1563470998611955,s^(-1),wildtype,BRENDA, +train_WT_idx000605,train,kcat,esmc,5,WT,605,1.1.1.10,Mesocricetus 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+train_WT_idx000625,train,kcat,esmc,5,WT,625,1.1.1.10,Mesocricetus auratus,glyceraldehyde,CC(=O)C(=O)[O-],MATLKDQLIYNLLKEEQTPQNKITVVGVGAVGMACAISILMKDLADELALVDVIEDKLKGEMMDLQHGSLFLRTPKIVSGKDYNVTANSKLVIITAGARQQEGESRLNLVQRNVNIFKFIIPNVVKYSPNCKLLIVSNPVDILTYVAWKISGFPKNRVIGSGCNLDSARFRYLMGERLGVHPLSCHGWVLGEHGDSSVPVWSGMNVAGVSLKTLHPDLGTDKDKEQWKEVHKQVVESAYEVIKLKGYTSWAIGLSVADLAESIMKNLRRVHPVSTMIKGLYGIKDDVFLSVPCILGQNGISDLVKVTLTSEEEARLKKSADTLWGIQKELQF,300.0,2.4771212547196626,s^(-1),wildtype,SABIO, +train_WT_idx000626,train,kcat,esmc,5,WT,626,1.1.1.10,Cavia porcellus,glyceraldehyde,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MATLKDQLIYNLLKEEQTPQNKITVVGVGAVGMACAISILMKDLADELALVDVIEDKLKGEMMDLQHGSLFLRTPKIVSGKDYNVTANSKLVIITAGARQQEGESRLNLVQRNVNIFKFIIPNVVKYSPNCKLLIVSNPVDILTYVAWKISGFPKNRVIGSGCNLDSARFRYLMGERLGVHPLSCHGWVLGEHGDSSVPVWSGMNVAGVSLKTLHPDLGTDKDKEQWKEVHKQVVESAYEVIKLKGYTSWAIGLSVADLAESIMKNLRRVHPVSTMIKGLYGIKDDVFLSVPCILGQNGISDLVKVTLTSEEEARLKKSADTLWGIQKELQF,81.66667,1.912044847371175,s^(-1),wildtype,SABIO, +train_WT_idx000627,train,kcat,esmc,5,WT,627,1.1.1.10,Rattus 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sapiens,"5alpha-pregnane-3,20-dione",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1OP(=O)(O)O,MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM,14.9,1.173186268412274,s^(-1),wildtype,SABIO, +train_WT_idx000807,train,kcat,esmc,5,WT,807,1.1.1.149,Homo sapiens,"5beta-pregnane-3,20-dione",O=C([O-])C[C@H](O)C(=O)[O-],MESKVVVPAQGKKITLQNGKLNVPENPIIPYIEGDGIGVDVTPAMLKVVDAAVEKAYKGERKISWMEIYTGEKSTQVYGQDVWLPAETLDLIREYRVAIKGPLTTPVGGGIRSLNVALRQELDLYICLRPVRYYQGTPSPVKHPELTDMVIFRENSEDIYAGIEWKADSADAEKVIKFLREEMGVKKIRFPEHCGIGIKPCSEEGTKRLVRAAIEYAIANDRDSVTLVHKGNIMKFTEGAFKDWGYQLAREEFGGELIDGGPWLKVKNPNTGKEIVIKDVIADAFLQQILLRPAEYDVIACMNLNGDYISDALAAQVGGIGIAPGANIGDECALFEATHGTAPKYAGQDKVNPGSIILSAEMMLRHMGWTEAADLIVKGMEGAINAKTVTYDFERLMDGAKLLKCSEFGDAIIENM,0.0082,-2.0861861476162833,s^(-1),wildtype,SABIO, +train_WT_idx000808,train,kcat,esmc,5,WT,808,1.1.1.149,Homo sapiens,nadp+,[Mg+2],MSKKISGGSVVEMQGDEMTRIIWELIKEKLIFPYVELDLHSYDLGIENRDATNDQVTKDAAEAIKKHNVGVKCATITPDEKRVEEFKLKQMWKSPNGTIRNILGGTVFREAIICKNIPRLVSGWVKPIIIGRHAYGDQYRATDFVVPGPGKVEITYTPSDGTQKVTYLVHNFEEGGGVAMGMYNQDKSIEDFAHSSFQMALSKGWPLYLSTKNTILKKYDGRFKDIFQEIYDKQYKSQFEAQKIWYEHRLIDDMVAQAMKSEGGFIWACKNYDGDVQSDSVAQGYGSLGMMTSVLVCPDGKTVEAEAAHGTVTRHYRMYQKGQETSTNPIASIFAWTRGLAHRAKLDNNKELAFFANALEEVSIETIEAGFMTKDLAACIKGLPNVQRSDYLNTFEFMDKLGENLKIKLAQAKL,7.0,0.8450980400142568,s^(-1),wildtype,SABIO, +train_WT_idx000810,train,kcat,esmc,5,WT,810,1.1.1.153,Homo sapiens,nadph,O=C[C@H](O)C(O)(CO)CO,MNMTELKGALIGCGFFAVNQMHAWKDVKGAGIAAICDRDPKRLKLVGDQFGIERRYGDAAALFADGGFDFVDIATTVQSHRALVEMAAAHKVPAICQKPFAKSLSDAKAMVRTCENADIPLMVHENFRWQTPIQAVKAVLESGAIGEPFWGRFSFRSGFDVFSGQPYLAEGERFIIEDLGIHTLDIARFILGDVATLTARTKRVNPKIKGEDVATILLDHQNGATSIVDVSYATKLGTEPFPETLIDIDGTQGTIRLSQGYRLEVTGPNGMTISDASPQLLSWASRPWHNIQESVLAIQQHWTDRLSSGGETSTSGADNLKTFALVEAAYESAANGRTVDIGAML,53.0,1.7242758696007892,s^(-1),wildtype,SABIO, 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norvegicus,sepiapterin,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSADFGLIGLAVMGQNLILNAADHGFTVCAYNRTQSKVDHFLANEAKGKSIIGATSIEDFISKLKRPRKVMLLVKAGAPVDALINQIVPLLEKGDIIIDGGNSHFPDSNRRYEELKKKGILFVGSGVSGGEEGARYGPSLMPGGSEEAWPHIKNIFQSISAKSDGEPCCEWVGPAGAGHYVKMVHNGIEYGDMQLICEAYDIMKRLGGFTDKEISDVFAKWNNGVLDSFLVEITRDILKFDDVDGKPLVEKIMDTAGQKGTGKWTAINALDLGMPVTLIGEAVFARCLSALKNERIRASKVLPGPEVPKDAVKDREQFVDDLEQALYASKIISYAQGFMLIREAAATYGWKLNNPAIALMWRGGCIIRSVFLGQITKAYREEPDLENLLFNKFFADAVTKAQSGWRKSIALATTYGIPTPAFSTALSFYDGYRSERLPANLLQAQRDYFGAHTFRVLPECASDNLPVDKDIHINWTGHGGNVSSSTYQA,28.33,1.4522465745204372,s^(-1),wildtype,SABIO, +train_WT_idx000815,train,kcat,esmc,5,WT,815,1.1.1.153,Rattus norvegicus,sepiapterin,O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MSADFGLIGLAVMGQNLILNAADHGFTVCAYNRTQSKVDHFLANEAKGKSIIGATSIEDFISKLKRPRKVMLLVKAGAPVDALINQIVPLLEKGDIIIDGGNSHFPDSNRRYEELKKKGILFVGSGVSGGEEGARYGPSLMPGGSEEAWPHIKNIFQSISAKSDGEPCCEWVGPAGAGHYVKMVHNGIEYGDMQLICEAYDIMKRLGGFTDKEISDVFAKWNNGVLDSFLVEITRDILKFDDVDGKPLVEKIMDTAGQKGTGKWTAINALDLGMPVTLIGEAVFARCLSALKNERIRASKVLPGPEVPKDAVKDREQFVDDLEQALYASKIISYAQGFMLIREAAATYGWKLNNPAIALMWRGGCIIRSVFLGQITKAYREEPDLENLLFNKFFADAVTKAQSGWRKSIALATTYGIPTPAFSTALSFYDGYRSERLPANLLQAQRDYFGAHTFRVLPECASDNLPVDKDIHINWTGHGGNVSSSTYQA,27.97,1.4466924663715273,s^(-1),wildtype,SABIO, +train_WT_idx000816,train,kcat,esmc,5,WT,816,1.1.1.153,Rattus norvegicus,sepiapterin,O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MQFNVAIMTKRTFGVIGLAVMGENLALNVESRGFPIAVFNRSPNKTEKFMAERAVGKDIKAAYTVEEFVQLLERPRKILVMVKAGGPVDAVINELKPLLEEGDMIIDGGNSLYEDTERRTKDLEATGLGFVGMGVSGGEEGALLGPSLMPGGTPAAYKELEPILTKIAAQVEDPDNPACVTFIGPGGAGHYVKMVHNGIEYGDMQLIAEAYDILKNGLGLSNEQLHEVFGQWNQTDELNSFLIEISTDIFAKKDPETGGHLIDYILDAAGQKGTGRWTVMSGLELGVPIPTIYAAVNARVMSSLKEERVAASGQLSGPSKTFSGDVEAWIPKVRDALYCSKMCSYAQGMALIAKASQEFGYDVNLPEIARIWKGGCIIRAGFLDKIKKAFKDNPQLPNLLLAPEFKQSILDRQGPWREVLMLANEMGIAVPAFSSSLDYFDSYRRAVLPQNLTQAQRDYFGAHTYERTDKPRGEFFHTEWLD,64.5,1.8095597146352678,s^(-1),wildtype,SABIO, +train_WT_idx000817,train,kcat,esmc,5,WT,817,1.1.1.153,Rattus 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reesei,nadph,O=C(O)[C@H](O)[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MAQADIALIGLAVMGQNLILNMNDHGFVVCAFNRTVSKVDDFLANEAKGTKVVGAQSLKEMVSKLKKPRRIILLVKAGQAVDDFIEKLVPLLDTGDIIIDGGNSEYRDTTRRCRDLKAKGILFVGSGVSGGEEGARYGPSLMPGGNKEAWPHIKTIFQGIAAKVGTGEPCCDWVGDEGAGHFVKMVHNGIEYGDMQLICEAYHLMKDVLGMAQDEMAQAFEDWNKTELDSFLIEITANILKFQDTDGKHLLPKIRDSAGQKGTGKWTAISALEYGVPVTLIGEAVFARCLSSLKDERIQASKKLKGPQKFQFDGDKKSFLEDIRKALYASKIISYAQGFMLLRQAATEFGWTLNYGGIALMWRGGCIIRSVFLGKIKDAFDRNPELQNLLLDDFFKSAVENCQDSWRRAVSTGVQAGIPMPCFTTALSFYDGYRHEMLPASLIQAQRDYFGAHTYELLAKPGQFIHTNWTGHGGTVSSSSYNA,47.15,1.6734816970733473,s^(-1),wildtype,SABIO, +train_WT_idx000825,train,kcat,esmc,5,WT,825,1.1.1.156,Trichoderma reesei,nadp+,O=C(O)C[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MAQADIALIGLAVMGQNLILNMNDHGFVVCAFNRTVSKVDDFLANEAKGTKVLGAHSLEEMVSKLKKPRRIILLVKAGQAVDNFIEKLVPLLDIGDIIIDGGNSEYRDTMRRCRDLKDKGILFVGSGVSGGEDGARYGPSLMPGGNKEAWPHIKAIFQGIAAKVGTGEPCCDWVGDDGAGHFVKMVHNGIEYGDMQLICEAYHLMKDVLGLGHKEMAKAFEEWNKTELDSFLIEITASILKFQDADGKHLLPKIRDSAGQKGTGKWTAISALEYGVPVTLIGEAVFARCLSSLKDERIQASKKLKGPQNIPFEGDKKSFLEDIRKALYASKIISYAQGFMLLRQAATEFGWTLNYGGIALMWRGGCIIRSVFLGKIKDAFDRNPGLQNLLLDDFFKSAVENCQDSWRRAISTGVQAGIPMPCFTTALSFYDGYRHAMLPANLIQAQRDYFGAHTYELLAKPGQFIHTNWTGHGGSVSSSSYNA,1.12,0.04921802267018165,s^(-1),wildtype,SABIO, +train_WT_idx000826,train,kcat,esmc,5,WT,826,1.1.1.17,Aspergillus fumigatus,nad+,O=C(O)C[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MAQADIALIGLAVMGQNLILNMNDHGFVVCAFNRTVSKVDDFLANEAKGTKVVGAQSLKEMVSKLKKPRRIILLVKAGQAVDDFIEKLVPLLDTGDIIIDGGNSEYRDTTRRCRDLKAKGILFVGSGVSGGEEGARYGPSLMPGGNKEAWPHIKTIFQGIAAKVGTGEPCCDWVGDEGAGHFVKMVHNGIEYGDMQLICEAYHLMKDVLGMAQDEMAQAFEDWNKTELDSFLIEITANILKFQDTDGKHLLPKIRDSAGQKGTGKWTAISALEYGVPVTLIGEAVFARCLSSLKDERIQASKKLKGPQKFQFDGDKKSFLEDIRKALYASKIISYAQGFMLLRQAATEFGWTLNYGGIALMWRGGCIIRSVFLGKIKDAFDRNPELQNLLLDDFFKSAVENCQDSWRRAVSTGVQAGIPMPCFTTALSFYDGYRHEMLPASLIQAQRDYFGAHTYELLAKPGQFIHTNWTGHGGTVSSSSYNA,0.28,-0.5528419686577808,s^(-1),wildtype,SABIO, +train_WT_idx000827,train,kcat,esmc,5,WT,827,1.1.1.17,Aspergillus fumigatus,nad+,O=C(O)C[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MSMDVGVVGLGVMGANLALNIAEKGFKVAVFNRTYSKSEEFMKANASAPFAGNLKAFETMEAFAASLKKPRKALILVQAGAATDSTTEQLKKVFEKGDILVDTGNAHFKDQGRRAQQLEAAGLRFLGMGISGGEEGARKGPAFFPGGTLSVWEEIRPIVEAAAAKADDGRPCVTMNGSGGAGSCVKMYHNSGEYAILQIWGEVFDILRAMGLNNDEVAAVLEDWKSKNFLKSYMLDISIAAARAKDKDGSYLTEHVMDRIGSKGTGLWSAQEALEIGVPAPSLNMAVVSRQFTMYKTERQANASNAPGITQSPGYTLKNKSPSGPEIKQLYDSVCIAIISCYAQMFQCLREMDKVHNFGLNLPATIATFRAGCILQGYLLKPMTEAFEKNPNISNLMCAFQTEIRAGLQNYRDMVALITSKLEVSIPVLSASLNYVTAMFTPTLKYGQLVSLQRDVFGRHGYERVDKDGRESFQWPELQ,0.29,-0.5376020021010439,s^(-1),wildtype,SABIO, +train_WT_idx000828,train,kcat,esmc,5,WT,828,1.1.1.175,Arthrobacter 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sapiens,nadph,CCC(=O)C(=O)O,MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKEAIAEKRASWRKATENGFKVGTYEELIPQADLVINLTPDKQHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG,0.167,-0.7772835288524167,s^(-1),wildtype,SABIO, +train_WT_idx000925,train,kcat,esmc,5,WT,925,1.1.1.184,Homo sapiens,nadph,CC(=O)C(=O)[O-],MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKEAIAEKRASWRKATENGFKVGTYEELIPQADLVINLTPDKQHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG,0.021,-1.6777807052660807,s^(-1),wildtype,SABIO, +train_WT_idx000926,train,kcat,esmc,5,WT,926,1.1.1.184,Homo 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sapiens,nadph,CC(=O)[C@](C)(O)C(=O)O,MANYFNTLNLRQQLAQLGKCRFMGRDEFADGASYLQGKKVVIVGCGAQGLNQGLNMRDSGLDISYALRKEAIAEKRASWRKATENGFKVGTYEELIPQADLVINLTPDKQHSDVVRTVQPLMKDGAALGYSHGFNIVEVGEQIRKDITVVMVAPKCPGTEVREEYKRGFGVPTLIAVHPENDPKGEGMAIAKAWAAATGGHRAGVLESSFVAEVKSDLMGEQTILCGMLQAGSLLCFDKLVEEGTDPAYAEKLIQFGWETITEALKQGGITLMMDRLSNPAKLRAYALSEQLKEIMAPLFQKHMDDIISGEFSSGMMADWANDDKKLLTWREETGKTAFETAPQYEGKIGEQEYFDKGVLMIAMVKAGVELAFETMVDSGIIEESAYYESLHELPLIANTIARKRLYEMNVVISDTAEYGNYLFSYACVPLLKPFMAELQPGDLGKAIPEGAVDNGQLRDVNEAIRSHAIEQVGKKLRGYMTDMKRIAVAG,21.0,1.3222192947339193,s^(-1),wildtype,SABIO, +train_WT_idx000930,train,kcat,esmc,5,WT,930,1.1.1.184,Homo 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auratus,nad+,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ,396.0,2.597695185925512,s^(-1),wildtype,SABIO,P26H +train_WT_idx000966,train,kcat,esmc,5,WT,966,1.1.1.184,Homo 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sapiens,menadione,OC1OC[C@@H](O)[C@H](O)[C@H]1O,MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ,30.0,1.4771212547196624,s^(-1),wildtype,SABIO, +train_WT_idx000968,train,kcat,esmc,5,WT,968,1.1.1.184,Homo sapiens,menadione,O=C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ,34.0,1.5314789170422551,s^(-1),wildtype,SABIO, +train_WT_idx000969,train,kcat,esmc,5,WT,969,1.1.1.184,Homo sapiens,menadione,OC[C@H]1OC(O)[C@H](O)[C@H](O)[C@@H]1O,MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ,20.0,1.3010299956639813,s^(-1),wildtype,SABIO, +train_WT_idx000970,train,kcat,esmc,5,WT,970,1.1.1.184,Homo sapiens,menadione,O=CC(O)C(O)C(O)C(O)C(O)CO,MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ,4.4,0.6434526764861874,s^(-1),wildtype,SABIO, +train_WT_idx000971,train,kcat,esmc,5,WT,971,1.1.1.184,Homo sapiens,menadione,O=O,MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ,71.0,1.8512583487190752,s^(-1),wildtype,SABIO, +train_WT_idx000973,train,kcat,esmc,5,WT,973,1.1.1.184,Homo sapiens,menadione,CC1=CC(=O)C=CC1=O,MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ,230.0,2.361727836017593,s^(-1),wildtype,SABIO, +train_WT_idx000974,train,kcat,esmc,5,WT,974,1.1.1.184,Homo sapiens,menadione,O=C1C=CC(=Nc2cc(Cl)c(O)c(Cl)c2)C=C1,MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ,150.0,2.1760912590556813,s^(-1),wildtype,SABIO, +train_WT_idx000975,train,kcat,esmc,5,WT,975,1.1.1.184,Homo sapiens,menadione,O=C(O)CO,MLPRLICINDYEQHAKSVLPKSIYDYYRSGANDEETLADNIAAFSRWKLYPRMLRNVAETDLSTSVLGQRVSMPICVGATAMQRMAHVDGELATVRACQSLGTGMMLSSWATSSIEEVAEAGPEALRWLQLYIYKDREVTKKLVRQAEKMGYKAIFVTVDTPYLGNRLDDVRNRFKLPPQLRMKNFETSTLSFSPEENFGDDSGLAAYVAKAIDPSISWEDIKWLRRLTSLPIVAKGILRGDDAREAVKHGLNGILVSNHGARQLDGVPATIDVLPEIVEAVEGKVEVFLDGGVRKGTDVLKALALGAKAVFVGRPIVWGLAFQGEKGVQDVLEILKEEFRLAMALSGCQNVKVIDKTLVRKNPLAVSKI,4.1,0.6127838567197355,s^(-1),wildtype,SABIO, +train_WT_idx000976,train,kcat,esmc,5,WT,976,1.1.1.184,Homo sapiens,menadione,O=CC(=O)O,MLPRLICINDYEQHAKSVLPKSIYDYYRSGANDEETLADNIAAFSRWKLYPRMLRNVAETDLSTSVLGQRVSMPICVGATAMQRMAHVDGELATVRACQSLGTGMMLSSWATSSIEEVAEAGPEALRWLQLYIYKDREVTKKLVRQAEKMGYKAIFVTVDTPYLGNRLDDVRNRFKLPPQLRMKNFETSTLSFSPEENFGDDSGLAAYVAKAIDPSISWEDIKWLRRLTSLPIVAKGILRGDDAREAVKHGLNGILVSNHGARQLDGVPATIDVLPEIVEAVEGKVEVFLDGGVRKGTDVLKALALGAKAVFVGRPIVWGLAFQGEKGVQDVLEILKEEFRLAMALSGCQNVKVIDKTLVRKNPLAVSKI,0.7649999999999999,-0.11633856484638244,s^(-1),wildtype,SABIO, +train_WT_idx000977,train,kcat,esmc,5,WT,977,1.1.1.184,Homo sapiens,menadione,O=O,MLPRLICINDYEQHAKSVLPKSIYDYYRSGANDEETLADNIAAFSRWKLYPRMLRNVAETDLSTSVLGQRVSMPICVGATAMQRMAHVDGELATVRACQSLGTGMMLSSWATSSIEEVAEAGPEALRWLQLYIYKDREVTKKLVRQAEKMGYKAIFVTVDTPYLGNRLDDVRNRFKLPPQLRMKNFETSTLSFSPEENFGDDSGLAAYVAKAIDPSISWEDIKWLRRLTSLPIVAKGILRGDDAREAVKHGLNGILVSNHGARQLDGVPATIDVLPEIVEAVEGKVEVFLDGGVRKGTDVLKALALGAKAVFVGRPIVWGLAFQGEKGVQDVLEILKEEFRLAMALSGCQNVKVIDKTLVRKNPLAVSKI,7.6,0.8808135922807914,s^(-1),wildtype,SABIO, +train_WT_idx000978,train,kcat,esmc,5,WT,978,1.1.1.184,Homo sapiens,menadione,O=C(O)CC[C@H](O)C(=O)O,MYDFVIIGGGIIGMSTAMQLIDVYPDARIALLEKESAPACHQTGHNSGVIHAGVYYTPGSLKAQFCLAGNRATKAFCDQNGIRYDNCGKMLVATSDLEMERMRALWERTAANGIEREWLNADELREREPNITGLGGIFVPSSGIVSYRDVTAAMAKIFQSRGGEIIYNAEVSGLNEHKNGVVIRTRQGGEYEASTLISCSGLMADRLVKMLGLEPGFIICPFRGEYFRLAPEHNQIVNHLIYPIPDPAMPFLGVHLTRMIDGSVTVGPNAVLAFKREGYRKRDFSFSDTLEILGSSGIRRVLQNHLRSGLGEMKNSLCKSGYLRLVQKYCPRLSLSDLQPWPAGVRAQAVSPDGKLIDDFLFVTTPRTIHTCNAPSPAATSAIPIGAHIVSKVQTLLASQSNPGRTLRAARSVDALHAAFNQ,0.08,-1.0969100130080565,s^(-1),wildtype,SABIO, +train_WT_idx000979,train,kcat,esmc,5,WT,979,1.1.1.184,Homo sapiens,menadione,CCCCCCC(O)C(=O)[O-],MLPRLICINDYEQHAKSVLPKSIYDYYRSGANDEETLADNIAAFSRWKLYPRMLRNVAETDLSTSVLGQRVSMPICVGATAMQRMAHVDGELATVRACQSLGTGMMLSSWATSSIEEVAEAGPEALRWLQLYIYKDREVTKKLVRQAEKMGYKAIFVTVDTPYLGNRLDDVRNRFKLPPQLRMKNFETSTLSFSPEENFGDDSGLAAYVAKAIDPSISWEDIKWLRRLTSLPIVAKGILRGDDAREAVKHGLNGILVSNHGARQLDGVPATIDVLPEIVEAVEGKVEVFLDGGVRKGTDVLKALALGAKAVFVGRPIVWGLAFQGEKGVQDVLEILKEEFRLAMALSGCQNVKVIDKTLVRKNPLAVSKI,0.08,-1.0969100130080565,s^(-1),wildtype,SABIO, +train_WT_idx000980,train,kcat,esmc,5,WT,980,1.1.1.184,Homo sapiens,menadione,O=O,METRDVLIVGGGVIGCATAYELSQYKLKVTLVEKHHYLAQETSHANSGVIHTGIDPNPHKLTAKYNILGKKLWLNTYFKRLGFPRQKIRTLIVAFNEMEREQLEVLKQRGIANQINLEDIQMLSKEETLKLEPYVNPEIVAGLKIEGSWAIDPVLASKCLALAAQQNKVQICTNTEVTNISKQVDGTYLVWTNNETTPSFKVKKIIDAAGHYADYLAHLAKADDFEQTTRRGQYVVVTNQGELHLNSMVFMVPTIHGKGVIVSPMLDGNFLVGPTALDGVDKEATRYITKDAPCMLTKIGKHMVPSLNINNALISFAGSRPIDKATNDFIIRVAHNDPDFVILGGMKSPGLTAAPAIVREAVRLLNWKLTKKPNWNGKYNLPWI,4.2,0.6232492903979004,s^(-1),wildtype,SABIO, +train_WT_idx000982,train,kcat,esmc,5,WT,982,1.1.1.184,Homo sapiens,menadione,COc1cc(C)ccc1O,MSKTQEFRPLTLPPKLSLSDFNEFIQDIIRIVGSENVEVISSKDQIVDGSYMKPTHTHDPHHVMDQDYFLASAIVAPRNVADVQSIVGLANKFSFPLWPISIGRNSGYGGAAPRVSGSVVLDMGKNMNRVLEVNVEGAYCVVEPGVTYHDLHNYLEANNLRDKLWLDVPDLGGGSVLGNAVERGVGYTPYGDHWMMHSGMEVVLANGELLRTGMGALPDPKRPETMGLKPEDQPWSKIAHLFPYGFGPYIDGLFSQSNMGIVTKIGIWLMPNPRGYQSYLITLPKDGDLKQAVDIIRPLRLGMALQNVPTIRHILLDAAVLGDKRSYSSRTEPLSDEELDKIAKQLNLGRWNFYGALYGPEPIRRVLWETIKDAFSAIPGVKFYFPEDTPENSVLRVRDKTMQGIPTYDELKWIDWLPNGAHLFFSPIAKVSGEDAMMQYAVTKKRCQEAGLDFIGTFTVGMREMHHIVCIVFNKKDLIQKRKVQWLMRTLIDDCAANGWGEYRTHLAFMDQIMETYNWNNSSFLRFNEVLKNAVDPNGIIAPGKSGVWPSQYSHVTWKL,0.02,-1.6989700043360187,s^(-1),wildtype,SABIO, +train_WT_idx000983,train,kcat,esmc,5,WT,983,1.1.1.184,Homo sapiens,menadione,C=CCc1ccc(O)c(OC)c1,MSKTQEFRPLTLPPKLSLSDFNEFIQDIIRIVGSENVEVISSKDQIVDGSYMKPTHTHDPHHVMDQDYFLASAIVAPRNVADVQSIVGLANKFSFPLWPISIGRNSGYGGAAPRVSGSVVLDMGKNMNRVLEVNVEGAYCVVEPGVTYHDLHNYLEANNLRDKLWLDVPDLGGGSVLGNAVERGVGYTPYGDHWMMHSGMEVVLANGELLRTGMGALPDPKRPETMGLKPEDQPWSKIAHLFPYGFGPYIDGLFSQSNMGIVTKIGIWLMPNPRGYQSYLITLPKDGDLKQAVDIIRPLRLGMALQNVPTIRHILLDAAVLGDKRSYSSRTEPLSDEELDKIAKQLNLGRWNFYGALYGPEPIRRVLWETIKDAFSAIPGVKFYFPEDTPENSVLRVRDKTMQGIPTYDELKWIDWLPNGAHLFFSPIAKVSGEDAMMQYAVTKKRCQEAGLDFIGTFTVGMREMHHIVCIVFNKKDLIQKRKVQWLMRTLIDDCAANGWGEYRTHLAFMDQIMETYNWNNSSFLRFNEVLKNAVDPNGIIAPGKSGVWPSQYSHVTWKL,39.0,1.5910646070264993,s^(-1),wildtype,SABIO, +train_WT_idx000984,train,kcat,esmc,5,WT,984,1.1.1.184,Homo sapiens,menadione,COCc1ccc(O)cc1,MSKTQEFRPLTLPPKLSLSDFNEFIQDIIRIVGSENVEVISSKDQIVDGSYMKPTHTHDPHHVMDQDYFLASAIVAPRNVADVQSIVGLANKFSFPLWPISIGRNSGYGGAAPRVSGSVVLDMGKNMNRVLEVNVEGAYCVVEPGVTYHDLHNYLEANNLRDKLWLDVPDLGGGSVLGNAVERGVGYTPYGDHWMMHSGMEVVLANGELLRTGMGALPDPKRPETMGLKPEDQPWSKIAHLFPYGFGPYIDGLFSQSNMGIVTKIGIWLMPNPRGYQSYLITLPKDGDLKQAVDIIRPLRLGMALQNVPTIRHILLDAAVLGDKRSYSSRTEPLSDEELDKIAKQLNLGRWNFYGALYGPEPIRRVLWETIKDAFSAIPGVKFYFPEDTPENSVLRVRDKTMQGIPTYDELKWIDWLPNGAHLFFSPIAKVSGEDAMMQYAVTKKRCQEAGLDFIGTFTVGMREMHHIVCIVFNKKDLIQKRKVQWLMRTLIDDCAANGWGEYRTHLAFMDQIMETYNWNNSSFLRFNEVLKNAVDPNGIIAPGKSGVWPSQYSHVTWKL,3.9,0.5910646070264992,s^(-1),wildtype,SABIO, +train_WT_idx000985,train,kcat,esmc,5,WT,985,1.1.1.184,Homo sapiens,menadione,OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O,YLPAQQIDVQSSLLSDPSKVAGKTYDYIIAGGGLTGLTVAAKLTENPKIKVLVIEKGFYESNDGAIIEDPNAYGQIFGTTVDQNYLTVPLINNRTNNIKAGKGLGGSTLINGDSWTRPDKVQIDSWEKVFGMEGWNWDNMFEYMKKAEAARTPTAAQLAAGHSFNATCHGTNGTVQSGARDNGQPWSPIMKALMNTVSALGVPVQQDFLCGHPRGVSMIMNNLDENQVRVDAARAWLLPNYQRSNLEILTGQMVGKVLFKQTASGPQAVGVNFGTNKAVNFDVFAKHEVLLAAGSAISPLILEYSGIGLKSVLDQANVTQLLDLPVGINMQDQTTTTVSSRASSAGAGQGQAVFFANFTETFGDYAPQARDLLNTKLDQWAEETVARGGFHNVTALKVQYENYRNWLLDEDVAFAELFMDTEGKINFDLWDLIPFTRGSVHILSSDPYLWQFANDPKFFLNEFDLLGQAAASKLARDLTSQGAMKEYFAGETLPGYNLVQNATLSQWSDYVLQNFRPNWHAVSSCSMMSRELGGVVDATAKVYGTQGLRVIDGSIPPTQVSSHVMTIFYGMALKVADAILDDYAKSA,1976.0,3.2957869402516096,s^(-1),wildtype,SABIO, +train_WT_idx000986,train,kcat,esmc,5,WT,986,1.1.1.184,Homo sapiens,menadione,OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O,MQTLLVSSLVVSLAAALPHYIRSNGIEASLLTDPKDVSGRTVDYIIAGGGLTGLTTAARLTENPNISVLVIESGSYESDRGPIIEDLNAYGDIFGSSVDHAYETVELATNNQTALIRSGNGLGGSTLVNGGTWTRPHKAQVDSWETVFGNEGWNWDNVAAYSLQAERARAPNAKQIAAGHYFNASCHGVNGTVHAGPRDTGDDYSPIVKALMSAVEDRGVPTKKDFGCGDPHGVSMFPNTLHEDQVRSDAAREWLLPNYQRPNLQVLTGQYVGKVLLSQNGTTPRAVGVEFGTHKGNTHNVYAKHEVLLAAGSAVSPTILEYSGIGMKSILEPLGIDTVVDLPVGLNLQDQTTATVRSRITSAGAGQGQAAWFATFNETFGDYSEKAHELLNTKLEQWAEEAVARGGFHNTTALLIQYENYRDWIVNHNVAYSELFLDTAGVASFDVWDLLPFTRGYVHILDKDPYLHHFAYDPQYFLNELDLLGQAAATQLARNISNSGAMQTYFAGETIPGDNLAYDADLSAWTEYIPYHFRPNYHGVGTCSMMPKEMGGVVDNAARVYGVQGLRVIDGSIPPTQMSSHVMTVFYAMALKISDAILEDYASMQ,885.0,2.9469432706978256,s^(-1),wildtype,SABIO, +train_WT_idx000988,train,kcat,esmc,5,WT,988,1.1.1.184,Homo sapiens,menadione,OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O,YLPAQQIDVQSSLLSDPSKVAGKTYDYIIAGGGLTGLTVAAKLTENPKIKVLVIEKGFYESNDGAIIEDPNAYGQIFGTTVDQNYLTVPLINNRTNNIKAGKGLGGSTLINGDSWTRPDKVQIDSWEKVFGMEGWNWDNMFEYMKKAEAARTPTAAQLAAGHSFNATCHGTNGTVQSGARDNGQPWSPIMKALMNTVSALGVPVQQDFLCGHPRGVSMIMNNLDENQVRVDAARAWLLPNYQRSNLEILTGQMVGKVLFKQTASGPQAVGVNFGTNKAVNFDVFAKHEVLLAAGSAISPLILEYSGIGLKSVLDQANVTQLLDLPVGINMQDQTTTTVSSRASSAGAGQGQAVFFANFTETFGDYAPQARDLLNTKLDQWAEETVARGGFHNVTALKVQYENYRNWLLDEDVAFAELFMDTEGKINFDLWDLIPFTRGSVHILSSDPYLWQFANDPKFFLNEFDLLGQAAASKLARDLTSQGAMKEYFAGETLPGYNLVQNATLSQWSDYVLQNFRPNWHAVSSCSMMSRELGGVVDATAKVYGTQGLRVIDGSIPPTQVSSHVMTIFYGMALKVADAILDDYAKSA,401.0,2.603144372620182,s^(-1),wildtype,SABIO, +train_WT_idx000990,train,kcat,esmc,5,WT,990,1.1.1.184,Homo sapiens,menadione,OCc1cccc(F)c1,MSFGALRQLLLIACLALPSLAATNLPTADFDYVVVGAGNAGNVVAARLTEDPDVSVLVLEAGVSDENVLGAEAPLLAPGLVPNSIFDWNYTTTAQAGYNGRSIAYPRGRMLGGSSSVHYMVMMRGSTEDFDRYAAVTGDEGWNWDNIQQFVRKNEMVVPPADNHNTSGEFIPAVHGTNGSVSISLPGFPTPLDDRVLATTQEQSEEFFFNPDMGTGHPLGISWSIASVGNGQRSSSSTAYLRPAQSRPNLSVLINAQVTKLVNSGTTNGLPAFRCVEYAEQEGAPTTTVCAKKEVVLSAGSVGTPILLQLSGIGDENDLSSVGIDTIVNNPSVGRNLSDHLLLPAAFFVNSNQTFDNIFRDSSEFNVDLDQWTNTRTGPLTALIANHLAWLRLPSNSSIFQTFPDPAAGPNSAHWETIFSNQWFHPAIPRPDTGSFMSVTNALISPVARGDIKLATSNPFDKPLINPQYLSTEFDIFTMIQAVKSNLRFLSGQAWADFVIRPFDPRLRDPTDDAAIESYIRDNANTIFHPVGTASMSPRGASWGVVDPDLKVKGVDGLRIVDGSILPFAPNAHTQGPIYLVGKQGADLIKADQ,6.0,0.7781512503836436,s^(-1),wildtype,SABIO, +train_WT_idx000991,train,kcat,esmc,5,WT,991,1.1.1.184,Homo sapiens,menadione,OCc1ccc(Cl)cc1,MSFGALRQLLLIACLALPSLAATNLPTADFDYVVVGAGNAGNVVAARLTEDPDVSVLVLEAGVSDENVLGAEAPLLAPGLVPNSIFDWNYTTTAQAGYNGRSIAYPRGRMLGGSSSVHYMVMMRGSTEDFDRYAAVTGDEGWNWDNIQQFVRKNEMVVPPADNHNTSGEFIPAVHGTNGSVSISLPGFPTPLDDRVLATTQEQSEEFFFNPDMGTGHPLGISWSIASVGNGQRSSSSTAYLRPAQSRPNLSVLINAQVTKLVNSGTTNGLPAFRCVEYAEQEGAPTTTVCAKKEVVLSAGSVGTPILLQLSGIGDENDLSSVGIDTIVNNPSVGRNLSDHLLLPAAFFVNSNQTFDNIFRDSSEFNVDLDQWTNTRTGPLTALIANHLAWLRLPSNSSIFQTFPDPAAGPNSAHWETIFSNQWFHPAIPRPDTGSFMSVTNALISPVARGDIKLATSNPFDKPLINPQYLSTEFDIFTMIQAVKSNLRFLSGQAWADFVIRPFDPRLRDPTDDAAIESYIRDNANTIFHPVGTASMSPRGASWGVVDPDLKVKGVDGLRIVDGSILPFAPNAHTQGPIYLVGKQGADLIKADQ,51.0,1.7075701760979363,s^(-1),wildtype,SABIO, +train_WT_idx000992,train,kcat,esmc,5,WT,992,1.1.1.184,Homo sapiens,menadione,OCc1cccc(Cl)c1,MSFGALRQLLLIACLALPSLAATNLPTADFDYVVVGAGNAGNVVAARLTEDPDVSVLVLEAGVSDENVLGAEAPLLAPGLVPNSIFDWNYTTTAQAGYNGRSIAYPRGRMLGGSSSVHYMVMMRGSTEDFDRYAAVTGDEGWNWDNIQQFVRKNEMVVPPADNHNTSGEFIPAVHGTNGSVSISLPGFPTPLDDRVLATTQEQSEEFFFNPDMGTGHPLGISWSIASVGNGQRSSSSTAYLRPAQSRPNLSVLINAQVTKLVNSGTTNGLPAFRCVEYAEQEGAPTTTVCAKKEVVLSAGSVGTPILLQLSGIGDENDLSSVGIDTIVNNPSVGRNLSDHLLLPAAFFVNSNQTFDNIFRDSSEFNVDLDQWTNTRTGPLTALIANHLAWLRLPSNSSIFQTFPDPAAGPNSAHWETIFSNQWFHPAIPRPDTGSFMSVTNALISPVARGDIKLATSNPFDKPLINPQYLSTEFDIFTMIQAVKSNLRFLSGQAWADFVIRPFDPRLRDPTDDAAIESYIRDNANTIFHPVGTASMSPRGASWGVVDPDLKVKGVDGLRIVDGSILPFAPNAHTQGPIYLVGKQGADLIKADQ,22.0,1.3424226808222062,s^(-1),wildtype,SABIO, +train_WT_idx000993,train,kcat,esmc,5,WT,993,1.1.1.184,Homo sapiens,menadione,COc1cccc(CO)c1,MSFGALRQLLLIACLALPSLAATNLPTADFDYVVVGAGNAGNVVAARLTEDPDVSVLVLEAGVSDENVLGAEAPLLAPGLVPNSIFDWNYTTTAQAGYNGRSIAYPRGRMLGGSSSVHYMVMMRGSTEDFDRYAAVTGDEGWNWDNIQQFVRKNEMVVPPADNHNTSGEFIPAVHGTNGSVSISLPGFPTPLDDRVLATTQEQSEEFFFNPDMGTGHPLGISWSIASVGNGQRSSSSTAYLRPAQSRPNLSVLINAQVTKLVNSGTTNGLPAFRCVEYAEQEGAPTTTVCAKKEVVLSAGSVGTPILLQLSGIGDENDLSSVGIDTIVNNPSVGRNLSDHLLLPAAFFVNSNQTFDNIFRDSSEFNVDLDQWTNTRTGPLTALIANHLAWLRLPSNSSIFQTFPDPAAGPNSAHWETIFSNQWFHPAIPRPDTGSFMSVTNALISPVARGDIKLATSNPFDKPLINPQYLSTEFDIFTMIQAVKSNLRFLSGQAWADFVIRPFDPRLRDPTDDAAIESYIRDNANTIFHPVGTASMSPRGASWGVVDPDLKVKGVDGLRIVDGSILPFAPNAHTQGPIYLVGKQGADLIKADQ,15.0,1.1760912590556813,s^(-1),wildtype,SABIO, +train_WT_idx000994,train,kcat,esmc,5,WT,994,1.1.1.184,Homo sapiens,menadione,COc1ccc(CO)cc1,MSFGALRQLLLIACLALPSLAATNLPTADFDYVVVGAGNAGNVVAARLTEDPDVSVLVLEAGVSDENVLGAEAPLLAPGLVPNSIFDWNYTTTAQAGYNGRSIAYPRGRMLGGSSSVHYMVMMRGSTEDFDRYAAVTGDEGWNWDNIQQFVRKNEMVVPPADNHNTSGEFIPAVHGTNGSVSISLPGFPTPLDDRVLATTQEQSEEFFFNPDMGTGHPLGISWSIASVGNGQRSSSSTAYLRPAQSRPNLSVLINAQVTKLVNSGTTNGLPAFRCVEYAEQEGAPTTTVCAKKEVVLSAGSVGTPILLQLSGIGDENDLSSVGIDTIVNNPSVGRNLSDHLLLPAAFFVNSNQTFDNIFRDSSEFNVDLDQWTNTRTGPLTALIANHLAWLRLPSNSSIFQTFPDPAAGPNSAHWETIFSNQWFHPAIPRPDTGSFMSVTNALISPVARGDIKLATSNPFDKPLINPQYLSTEFDIFTMIQAVKSNLRFLSGQAWADFVIRPFDPRLRDPTDDAAIESYIRDNANTIFHPVGTASMSPRGASWGVVDPDLKVKGVDGLRIVDGSILPFAPNAHTQGPIYLVGKQGADLIKADQ,142.0,2.1522883443830567,s^(-1),wildtype,SABIO, +train_WT_idx000996,train,kcat,esmc,5,WT,996,1.1.1.184,Homo sapiens,menadione,CC=CC=CCO,MSFGALRQLLLIACLALPSLAATNLPTADFDYVVVGAGNAGNVVAARLTEDPDVSVLVLEAGVSDENVLGAEAPLLAPGLVPNSIFDWNYTTTAQAGYNGRSIAYPRGRMLGGSSSVHYMVMMRGSTEDFDRYAAVTGDEGWNWDNIQQFVRKNEMVVPPADNHNTSGEFIPAVHGTNGSVSISLPGFPTPLDDRVLATTQEQSEEFFFNPDMGTGHPLGISWSIASVGNGQRSSSSTAYLRPAQSRPNLSVLINAQVTKLVNSGTTNGLPAFRCVEYAEQEGAPTTTVCAKKEVVLSAGSVGTPILLQLSGIGDENDLSSVGIDTIVNNPSVGRNLSDHLLLPAAFFVNSNQTFDNIFRDSSEFNVDLDQWTNTRTGPLTALIANHLAWLRLPSNSSIFQTFPDPAAGPNSAHWETIFSNQWFHPAIPRPDTGSFMSVTNALISPVARGDIKLATSNPFDKPLINPQYLSTEFDIFTMIQAVKSNLRFLSGQAWADFVIRPFDPRLRDPTDDAAIESYIRDNANTIFHPVGTASMSPRGASWGVVDPDLKVKGVDGLRIVDGSILPFAPNAHTQGPIYLVGKQGADLIKADQ,140.0,2.146128035678238,s^(-1),wildtype,SABIO, +train_WT_idx000997,train,kcat,esmc,5,WT,997,1.1.1.184,Homo sapiens,menadione,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O,MKHLLTLALCFSSINAVAVTVPHKAVGTGIPEGSLQFLSLRASAPIGSAISRNNWAVTCDSAQSGNECNKAIDGNKDTFWHTFYGANGDPKPPHTYTIDMKTTQNVNGLSMLPRQDGNQNGWIGRHEVYLSSDGTNWGSPVASGSWFADSTTKYSNFETRPARYVRLVAITEANGQPWTSIAEINVFQASSYTAPQPGLGRWGPTIDLPIVPAAAAIEPTSGRVLMWSSYRNDAFGGSPGGITLTSSWDPSTGIVSDRTVTVTKHDMFCPGISMDGNGQIVVTGGNDAKKTSLYDSSSDSWIPGPDMQVARGYQSSATMSDGRVFTIGGSWSGGVFEKNGEVYSPSSKTWTSLPNAKVNPMLTADKQGLYRSDNHAWLFGWKKGSVFQAGPSTAMNWYYTSGSGDVKSAGKRQSNRGVAPDAMCGNAVMYDAVKGKILTFGGSPDYQDSDATTNAHIITLGEPGTSPNTVFASNGLYFARTFHTSVVLPDGSTFITGGQRRGIPFEDSTPVFTPEIYVPEQDTFYKQNPNSIVRVYHSISLLLPDGRVFNGGGGLCGDCTTNHFDAQIFTPNYLYNSNGNLATRPKITRTSTQSVKVGGRITISTDSSISKASLIRYGTATHTVNTDQRRIPLTLTNNGGNSYSFQVPSDSGVALPGYWMLFVMNSAGVPSVASTIRVTQ,503.0,2.7015679850559273,s^(-1),wildtype,SABIO, +train_WT_idx000998,train,kcat,esmc,5,WT,998,1.1.1.184,Homo sapiens,menadione,C=C(CO)CO,MKHLLTLALCFSSINAVAVTVPHKAVGTGIPEGSLQFLSLRASAPIGSAISRNNWAVTCDSAQSGNECNKAIDGNKDTFWHTFYGANGDPKPPHTYTIDMKTTQNVNGLSMLPRQDGNQNGWIGRHEVYLSSDGTNWGSPVASGSWFADSTTKYSNFETRPARYVRLVAITEANGQPWTSIAEINVFQASSYTAPQPGLGRWGPTIDLPIVPAAAAIEPTSGRVLMWSSYRNDAFGGSPGGITLTSSWDPSTGIVSDRTVTVTKHDMFCPGISMDGNGQIVVTGGNDAKKTSLYDSSSDSWIPGPDMQVARGYQSSATMSDGRVFTIGGSWSGGVFEKNGEVYSPSSKTWTSLPNAKVNPMLTADKQGLYRSDNHAWLFGWKKGSVFQAGPSTAMNWYYTSGSGDVKSAGKRQSNRGVAPDAMCGNAVMYDAVKGKILTFGGSPDYQDSDATTNAHIITLGEPGTSPNTVFASNGLYFARTFHTSVVLPDGSTFITGGQRRGIPFEDSTPVFTPEIYVPEQDTFYKQNPNSIVRVYHSISLLLPDGRVFNGGGGLCGDCTTNHFDAQIFTPNYLYNSNGNLATRPKITRTSTQSVKVGGRITISTDSSISKASLIRYGTATHTVNTDQRRIPLTLTNNGGNSYSFQVPSDSGVALPGYWMLFVMNSAGVPSVASTIRVTQ,283.0,2.45178643552429,s^(-1),wildtype,BRENDA, +train_WT_idx000999,train,kcat,esmc,5,WT,999,1.1.1.184,Homo sapiens,menadione,CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,MKHLLTLALCFSSINAVAVTVPHKAVGTGIPEGSLQFLSLRASAPIGSAISRNNWAVTCDSAQSGNECNKAIDGNKDTFWHTFYGANGDPKPPHTYTIDMKTTQNVNGLSMLPRQDGNQNGWIGRHEVYLSSDGTNWGSPVASGSWFADSTTKYSNFETRPARYVRLVAITEANGQPWTSIAEINVFQASSYTAPQPGLGRWGPTIDLPIVPAAAAIEPTSGRVLMWSSYRNDAFGGSPGGITLTSSWDPSTGIVSDRTVTVTKHDMFCPGISMDGNGQIVVTGGNDAKKTSLYDSSSDSWIPGPDMQVARGYQSSATMSDGRVFTIGGSWSGGVFEKNGEVYSPSSKTWTSLPNAKVNPMLTADKQGLYRSDNHAWLFGWKKGSVFQAGPSTAMNWYYTSGSGDVKSAGKRQSNRGVAPDAMCGNAVMYDAVKGKILTFGGSPDYQDSDATTNAHIITLGEPGTSPNTVFASNGLYFARTFHTSVVLPDGSTFITGGQRRGIPFEDSTPVFTPEIYVPEQDTFYKQNPNSIVRVYHSISLLLPDGRVFNGGGGLCGDCTTNHFDAQIFTPNYLYNSNGNLATRPKITRTSTQSVKVGGRITISTDSSISKASLIRYGTATHTVNTDQRRIPLTLTNNGGNSYSFQVPSDSGVALPGYWMLFVMNSAGVPSVASTIRVTQ,995.0,2.9978230807457256,s^(-1),wildtype,BRENDA, +train_WT_idx001000,train,kcat,esmc,5,WT,1000,1.1.1.184,Homo sapiens,menadione,O=P(O)(O)OC[C@H](O)CO,KMASVTGKRWPIVGVRLVSEFPYIEAEVKYGIKEYACTAVDMTSRRTRLAFLNVQAAEEALPRIVELMGRELNWNDSKKEEELETARKFLYYEMGYKSRSEQLTDRSEISLLPSDIDRYKKRFHKFDADQKGLITIVDVQRVLESINVQMDENTLHEILNEVDLNKNGQVELNEFLQLMSAIQKGRVSGSRLAILMKTAEENLDRRVPIPVDRSCGGL,64.1,1.8068580295188175,s^(-1),wildtype,BRENDA, +train_WT_idx001002,train,kcat,esmc,5,WT,1002,1.1.1.184,Homo sapiens,menadione,O=C([O-])[C@@H](O)c1ccccc1,MSQNLFNVEDYRKLRQKRLPKMVYDYLEGGAEDEYGVKHNRDVFQQWRFKPKRLVDVSRRSLQAEVLGKRQSMPLLIGPTGLNGALWPKGDLALARAATKAGIPFVLSTASNMSIEDLARQCDGDLWFQLYVIHREIAQGMVLKALHTGYTTLVLTTDVAVNGYRERDLHNRFKIPMSYSAKVVLDGCLHPRWSLDFVRHGMPQLANFVSSQTSSLEMQAALMSRQMDASFNWEALRWLRDLWPHKLLVKGLLSAEDADRCIAEGADGVILSNHGGRQLDCAISPMEVLAQSVAKTGKPVLIDSGFRRGSDIVKALALGAEAVLLGRATLYGLAARGETGVDEVLTLLKADIDRTLAQIGCPDITSLSPDYLQNEGVTNTAPVDHLIGKGTHA,360.0,2.5563025007672873,s^(-1),wildtype,BRENDA, +train_WT_idx001003,train,kcat,esmc,5,WT,1003,1.1.1.184,Homo sapiens,menadione,O=O,MSQNLFNVEDYRKLRQKRLPKMVYDYLEGGAEDEYGVKHNRDVFQQWRFKPKRLVDVSRRSLQAEVLGKRQSMPLLIGPTGLNGALWPKGDLALARAATKAGIPFVLSTASNMSIEDLARQCDGDLWFQLYVIHREIAQGMVLKALHTGYTTLVLTTDVAVNGYRERDLHNRFKIPMSYSAKVVLDGCLHPRWSLDFVRHGMPQLANFVSSQTSSLEMQAALMSRQMDASFNWEALRWLRDLWPHKLLVKGLLSAEDADRCIAEGADGVILSNHGGRQLDCAISPMEVLAQSVAKTGKPVLIDSGFRRGSDIVKALALGAEAVLLGRATLYGLAARGETGVDEVLTLLKADIDRTLAQIGCPDITSLSPDYLQNEGVTNTAPVDHLIGKGTHA,1.2,0.07918124604762482,s^(-1),wildtype,BRENDA, +train_WT_idx001004,train,kcat,esmc,5,WT,1004,1.1.1.184,Homo sapiens,menadione,O=C([O-])C(O)c1ccccc1,MSQNLFNVEDYRKLRQKRLPKMVYDYLEGGAEDEYGVKHNRDVFQQWRFKPKRLVDVSRRSLQAEVLGKRQSMPLLIGPTGLNGALWPKGDLALARAATKAGIPFVLSTASNMSIEDLARQCDGDLWFQLYVIHREIAQGMVLKALHTGYTTLVLTTDVAVNGYRERDLHNRFKIPMSYSAKVVLDGCLHPRWSLDFVRHGMPQLANFVSSQTSSLEMQAALMSRQMDASFNWEALRWLRDLWPHKLLVKGLLSAEDADRCIAEGADGVILSNHGGRQLDCAISPMEVLAQSVAKTGKPVLIDSGFRRGSDIVKALALGAEAVLLGRATLYGLAARGETGVDEVLTLLKADIDRTLAQIGCPDITSLSPDYLQNEGVTNTAPVDHLIGKGTHA,350.0,2.5440680443502757,s^(-1),wildtype,BRENDA, +train_WT_idx001005,train,kcat,esmc,5,WT,1005,1.1.1.184,Homo sapiens,menadione,CC(C)CC(O)C(=O)O,MSQNLFNVEDYRKLRQKRLPKMVYDYLEGGAEDEYGVKHNRDVFQQWRFKPKRLVDVSRRSLQAEVLGKRQSMPLLIGPTGLNGALWPKGDLALARAATKAGIPFVLSTASNMSIEDLARQCDGDLWFQLYVIHREIAQGMVLKALHTGYTTLVLTTDVAVNGYRERDLHNRFKIPMSYSAKVVLDGCLHPRWSLDFVRHGMPQLANFVSSQTSSLEMQAALMSRQMDASFNWEALRWLRDLWPHKLLVKGLLSAEDADRCIAEGADGVILSNHGGRQLDCAISPMEVLAQSVAKTGKPVLIDSGFRRGSDIVKALALGAEAVLLGRATLYGLAARGETGVDEVLTLLKADIDRTLAQIGCPDITSLSPDYLQNEGVTNTAPVDHLIGKGTHA,0.8,-0.09691001300805639,s^(-1),wildtype,BRENDA, +train_WT_idx001007,train,kcat,esmc,5,WT,1007,1.1.1.184,Homo sapiens,4-benzoylpyridine,CCCCC(O)C(=O)[O-],MSQNLFNVEDYRKLRQKRLPKMVYDYLEGGAEDEYGVKHNRDVFQQWRFKPKRLVDVSRRSLQAEVLGKRQSMPLLIGPTGLNGALWPKGDLALARAATKAGIPFVLSTASNMSIEDLARQCDGDLWFQLYVIHREIAQGMVLKALHTGYTTLVLTTDVAVNGYRERDLHNRFKIPMSYSAKVVLDGCLHPRWSLDFVRHGMPQLANFVSSQTSSLEMQAALMSRQMDASFNWEALRWLRDLWPHKLLVKGLLSAEDADRCIAEGADGVILSNHGGRQLDCAISPMEVLAQSVAKTGKPVLIDSGFRRGSDIVKALALGAEAVLLGRATLYGLAARGETGVDEVLTLLKADIDRTLAQIGCPDITSLSPDYLQNEGVTNTAPVDHLIGKGTHA,0.34,-0.46852108295774486,s^(-1),wildtype,SABIO, +train_WT_idx001008,train,kcat,esmc,5,WT,1008,1.1.1.184,Homo sapiens,4-benzoylpyridine,COC(=O)[C@@H](O)c1ccccc1,MSQNLFNVEDYRKLRQKRLPKMVYDYLEGGAEDEYGVKHNRDVFQQWRFKPKRLVDVSRRSLQAEVLGKRQSMPLLIGPTGLNGALWPKGDLALARAATKAGIPFVLSTASNMSIEDLARQCDGDLWFQLYVIHREIAQGMVLKALHTGYTTLVLTTDVAVNGYRERDLHNRFKIPMSYSAKVVLDGCLHPRWSLDFVRHGMPQLANFVSSQTSSLEMQAALMSRQMDASFNWEALRWLRDLWPHKLLVKGLLSAEDADRCIAEGADGVILSNHGGRQLDCAISPMEVLAQSVAKTGKPVLIDSGFRRGSDIVKALALGAEAVLLGRATLYGLAARGETGVDEVLTLLKADIDRTLAQIGCPDITSLSPDYLQNEGVTNTAPVDHLIGKGTHA,151.0,2.1789769472931693,s^(-1),wildtype,SABIO, +train_WT_idx001009,train,kcat,esmc,5,WT,1009,1.1.1.184,Homo sapiens,4-benzoylpyridine,Oc1ccccc1O,MTDIIERITDGLAGAARDAAPAAADGELTPYAAPLTVPPVLRPDSTDVLRETEIALRPTWVRLHPQLPPTLMWGYGGSVPGPTVEVRRGQRVRIAWTNRIPKGSEYPVTAVEVPAANPNPSTEPGRGGVPPIADVAALPAWTVTHLHGAQTGGGNDGWADNAVGYGDAQLSEYPNDHQAVQWWYHDHAMNVTRWNVHTGLYGTYLVRDDEEDALQLPSGKREIPLLIADRNLDTDEDGALNGRLLHKTVIVQEKNPETGKPVSVPFAGPYTTVNGRIWPYAEVDAAWHRFRLVNASNARIYDLVLIDEDDNPVPGVLHQIGSDGGLLPRPVPVDFDEALPTLTVAPAERMDLLIDFRALAGRRLRLVNKGAGQAPGVPDPANNVRYPHVMEFRVGECGTDDPFELPEVLSGSFRRLTHDIEHGHRLIVLTPPATKGGGGHPEIWEMTEVEDAEQVELPADGVIQLMSSEGALKTYRRTSRTFNDGLGFTVAEGSYEQWSFLNLAVNPPVVHPMHIHLADFQILGRDTYDVSGFDVTAGGTRAPLAPDPATPVPLPPNERGYKDVFRALPGQMLRVMGRFDGAYGRFMYHCHLLEHEDMGMMRPFVVMPAEAMKFDHGAGHGGHGGHGGHGG,10.9,1.0374264979406236,s^(-1),wildtype,SABIO, +train_WT_idx001010,train,kcat,esmc,5,WT,1010,1.1.1.184,Homo sapiens,4-benzoylpyridine,Oc1ccc(O)cc1,MTDIIERITDGLAGAARDAAPAAADGELTPYAAPLTVPPVLRPDSTDVLRETEIALRPTWVRLHPQLPPTLMWGYGGSVPGPTVEVRRGQRVRIAWTNRIPKGSEYPVTAVEVPAANPNPSTEPGRGGVPPIADVAALPAWTVTHLHGAQTGGGNDGWADNAVGYGDAQLSEYPNDHQAVQWWYHDHAMNVTRWNVHTGLYGTYLVRDDEEDALQLPSGKREIPLLIADRNLDTDEDGALNGRLLHKTVIVQEKNPETGKPVSVPFAGPYTTVNGRIWPYAEVDAAWHRFRLVNASNARIYDLVLIDEDDNPVPGVLHQIGSDGGLLPRPVPVDFDEALPTLTVAPAERMDLLIDFRALAGRRLRLVNKGAGQAPGVPDPANNVRYPHVMEFRVGECGTDDPFELPEVLSGSFRRLTHDIEHGHRLIVLTPPATKGGGGHPEIWEMTEVEDAEQVELPADGVIQLMSSEGALKTYRRTSRTFNDGLGFTVAEGSYEQWSFLNLAVNPPVVHPMHIHLADFQILGRDTYDVSGFDVTAGGTRAPLAPDPATPVPLPPNERGYKDVFRALPGQMLRVMGRFDGAYGRFMYHCHLLEHEDMGMMRPFVVMPAEAMKFDHGAGHGGHGGHGGHGG,5.3,0.724275869600789,s^(-1),wildtype,SABIO, +train_WT_idx001012,train,kcat,esmc,5,WT,1012,1.1.1.184,Homo sapiens,4-benzoylpyridine,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MQTCKQWIMPIKGLTIGSLTLLLAACSNHQTDHASHDMMSMDSEWTPNYIKLADYSPPTAVPEGVGEGCEYKIIPPEFKNVATADVLESGNGELNFTMSVAYQQRDIAGCNTWLRNYAYAQGDDAPKAALVGPTLKLKPGDILRFRLENRMPDCDAAPNFLCSGLTHHNHADSSSTPLTDEEAAQMNTPHNFNVTNFHTHGLWVSPSKNSDNVLLELQPGYAFDYEIRIPEDHPQGTFWYHAHVHGSTALQVSSGMAGAIIIEGGDPAKDVGQQPQIKGKVDHTFVMQQVAYDCNGVIEYYDANDVPNNVDVCEIDGKPANIFGPGEWQKTERRTLVNGQVVPRITLKPGEIQRWRFIHAGVRESLKLVTVRNSSTINLLKGIIGESNAIGTLNQIAVDGLNTGQLDEWCSGQPQLNCDIEALQPGYRADYLYQAPTTPGTYWLIDDQASDAKSLQGVFEDKAALMQVVVEGELQTDALPTSSSLASYQAHPTPTATQIAEMDHDTDNTQDMMFYLGSRTSISSITDPMCLTTSDNDLNNGQPGSDLIFSINGLPFGQNPDRDLTLGQWQRWNLCTRGLAPMHPYHIHVNPFYAYRTGPDGEQQGVWRDTLAIEIGDKNAPSNTVAYSENRYPTTLPGIDDPLTVKQMYTGAFVLHCHILDHEDQGMMQKVVLKE,19.13,1.2817149700272958,s^(-1),wildtype,SABIO, +train_WT_idx001013,train,kcat,esmc,5,WT,1013,1.1.1.184,Homo sapiens,4-benzoylpyridine,NCCc1ccc(O)c(O)c1,MQTCKQWIMPIKGLTIGSLTLLLAACSNHQTDHASHDMMSMDSEWTPNYIKLADYSPPTAVPEGVGEGCEYKIIPPEFKNVATADVLESGNGELNFTMSVAYQQRDIAGCNTWLRNYAYAQGDDAPKAALVGPTLKLKPGDILRFRLENRMPDCDAAPNFLCSGLTHHNHADSSSTPLTDEEAAQMNTPHNFNVTNFHTHGLWVSPSKNSDNVLLELQPGYAFDYEIRIPEDHPQGTFWYHAHVHGSTALQVSSGMAGAIIIEGGDPAKDVGQQPQIKGKVDHTFVMQQVAYDCNGVIEYYDANDVPNNVDVCEIDGKPANIFGPGEWQKTERRTLVNGQVVPRITLKPGEIQRWRFIHAGVRESLKLVTVRNSSTINLLKGIIGESNAIGTLNQIAVDGLNTGQLDEWCSGQPQLNCDIEALQPGYRADYLYQAPTTPGTYWLIDDQASDAKSLQGVFEDKAALMQVVVEGELQTDALPTSSSLASYQAHPTPTATQIAEMDHDTDNTQDMMFYLGSRTSISSITDPMCLTTSDNDLNNGQPGSDLIFSINGLPFGQNPDRDLTLGQWQRWNLCTRGLAPMHPYHIHVNPFYAYRTGPDGEQQGVWRDTLAIEIGDKNAPSNTVAYSENRYPTTLPGIDDPLTVKQMYTGAFVLHCHILDHEDQGMMQKVVLKE,0.89,-0.05060999335508721,s^(-1),wildtype,BRENDA, +train_WT_idx001014,train,kcat,esmc,5,WT,1014,1.1.1.184,Homo sapiens,4-benzoylpyridine,Oc1ccccc1O,MQTCKQWIMPIKGLTIGSLTLLLAACSNHQTDHASHDMMSMDSEWTPNYIKLADYSPPTAVPEGVGEGCEYKIIPPEFKNVATADVLESGNGELNFTMSVAYQQRDIAGCNTWLRNYAYAQGDDAPKAALVGPTLKLKPGDILRFRLENRMPDCDAAPNFLCSGLTHHNHADSSSTPLTDEEAAQMNTPHNFNVTNFHTHGLWVSPSKNSDNVLLELQPGYAFDYEIRIPEDHPQGTFWYHAHVHGSTALQVSSGMAGAIIIEGGDPAKDVGQQPQIKGKVDHTFVMQQVAYDCNGVIEYYDANDVPNNVDVCEIDGKPANIFGPGEWQKTERRTLVNGQVVPRITLKPGEIQRWRFIHAGVRESLKLVTVRNSSTINLLKGIIGESNAIGTLNQIAVDGLNTGQLDEWCSGQPQLNCDIEALQPGYRADYLYQAPTTPGTYWLIDDQASDAKSLQGVFEDKAALMQVVVEGELQTDALPTSSSLASYQAHPTPTATQIAEMDHDTDNTQDMMFYLGSRTSISSITDPMCLTTSDNDLNNGQPGSDLIFSINGLPFGQNPDRDLTLGQWQRWNLCTRGLAPMHPYHIHVNPFYAYRTGPDGEQQGVWRDTLAIEIGDKNAPSNTVAYSENRYPTTLPGIDDPLTVKQMYTGAFVLHCHILDHEDQGMMQKVVLKE,4.2,0.6232492903979004,s^(-1),wildtype,BRENDA, +train_WT_idx001015,train,kcat,esmc,5,WT,1015,1.1.1.184,Homo sapiens,4-benzoylpyridine,COc1cccc(OC)c1O,MQTCKQWIMPIKGLTIGSLTLLLAACSNHQTDHASHDMMSMDSEWTPNYIKLADYSPPTAVPEGVGEGCEYKIIPPEFKNVATADVLESGNGELNFTMSVAYQQRDIAGCNTWLRNYAYAQGDDAPKAALVGPTLKLKPGDILRFRLENRMPDCDAAPNFLCSGLTHHNHADSSSTPLTDEEAAQMNTPHNFNVTNFHTHGLWVSPSKNSDNVLLELQPGYAFDYEIRIPEDHPQGTFWYHAHVHGSTALQVSSGMAGAIIIEGGDPAKDVGQQPQIKGKVDHTFVMQQVAYDCNGVIEYYDANDVPNNVDVCEIDGKPANIFGPGEWQKTERRTLVNGQVVPRITLKPGEIQRWRFIHAGVRESLKLVTVRNSSTINLLKGIIGESNAIGTLNQIAVDGLNTGQLDEWCSGQPQLNCDIEALQPGYRADYLYQAPTTPGTYWLIDDQASDAKSLQGVFEDKAALMQVVVEGELQTDALPTSSSLASYQAHPTPTATQIAEMDHDTDNTQDMMFYLGSRTSISSITDPMCLTTSDNDLNNGQPGSDLIFSINGLPFGQNPDRDLTLGQWQRWNLCTRGLAPMHPYHIHVNPFYAYRTGPDGEQQGVWRDTLAIEIGDKNAPSNTVAYSENRYPTTLPGIDDPLTVKQMYTGAFVLHCHILDHEDQGMMQKVVLKE,1.74,0.24054924828259971,s^(-1),wildtype,BRENDA, +train_WT_idx001016,train,kcat,esmc,5,WT,1016,1.1.1.184,Homo sapiens,2-nitrobenzaldehyde,Oc1ccccc1O,MATAPSPTTMGTYSSLISTNSFSTFLPNKSQLSLSGKSKHYVARRSSISCKATNNNNSNNQNEQQEESSRLLGKLDRRNILIGLGGLYGATTLDRKPFAFADPIAPPDLTTCKPAEITPGGSETVPCCPPVTTKIKTFKPDLSIPLRTSPAAHQVTDEYLAKFKKAQAAMRALPDDDPRSMVQQAKVHCAYCNGAYPQVGFTDNDIQVHFSWLFFPFHRMYLYFYERILGKLIDDPTFALPYWNWDSPVGFPIPDIYTDTSSPLYDQYRNADHQPPVLVDLSYGGKDDDVDEQTRIDENLAIMYRQMVSGAKTPDLFFGHAYRAGNLNTGKYPGTIENMPHNNIHIWVGDPSQTHQEDMGNFYSAGRDPLFYAHHANVDRMWNIWKTLGGKRKDITDTDWLDAEFLFYDENAELVRVKVRDSLEPEKQLRYNYEPVSLPWLFTKPTARKTKNKTKAKVAATQLTSKFPATLVEVTTVEVARPKPRKRSKKEKVDEEELLIIKDIEFEGTEAVKFDVFINDDAESLSRRDKSEFAGSFVHVPQGKTTKAKTKTNLKLGITDLLEDLGAEDDSSVLVTLVPRVSNSPITIGGFKIEYSS,210.0,2.322219294733919,s^(-1),wildtype,SABIO, +train_WT_idx001017,train,kcat,esmc,5,WT,1017,1.1.1.184,Homo sapiens,p-nitrobenzaldehyde,Oc1cccc(O)c1O,MATAPSPTTMGTYSSLISTNSFSTFLPNKSQLSLSGKSKHYVARRSSISCKATNNNNSNNQNEQQEESSRLLGKLDRRNILIGLGGLYGATTLDRKPFAFADPIAPPDLTTCKPAEITPGGSETVPCCPPVTTKIKTFKPDLSIPLRTSPAAHQVTDEYLAKFKKAQAAMRALPDDDPRSMVQQAKVHCAYCNGAYPQVGFTDNDIQVHFSWLFFPFHRMYLYFYERILGKLIDDPTFALPYWNWDSPVGFPIPDIYTDTSSPLYDQYRNADHQPPVLVDLSYGGKDDDVDEQTRIDENLAIMYRQMVSGAKTPDLFFGHAYRAGNLNTGKYPGTIENMPHNNIHIWVGDPSQTHQEDMGNFYSAGRDPLFYAHHANVDRMWNIWKTLGGKRKDITDTDWLDAEFLFYDENAELVRVKVRDSLEPEKQLRYNYEPVSLPWLFTKPTARKTKNKTKAKVAATQLTSKFPATLVEVTTVEVARPKPRKRSKKEKVDEEELLIIKDIEFEGTEAVKFDVFINDDAESLSRRDKSEFAGSFVHVPQGKTTKAKTKTNLKLGITDLLEDLGAEDDSSVLVTLVPRVSNSPITIGGFKIEYSS,590.0,2.7708520116421442,s^(-1),wildtype,SABIO, +train_WT_idx001018,train,kcat,esmc,5,WT,1018,1.1.1.184,Homo sapiens,p-nitrobenzaldehyde,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDPHK,51.82,1.714497408649806,s^(-1),wildtype,SABIO, +train_WT_idx001020,train,kcat,esmc,5,WT,1020,1.1.1.184,Homo sapiens,p-nitrobenzaldehyde,COc1cccc(OC)c1O,MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDPHK,36.0,1.5563025007672873,s^(-1),wildtype,SABIO, +train_WT_idx001021,train,kcat,esmc,5,WT,1021,1.1.1.184,Homo sapiens,p-nitrobenzaldehyde,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MQTCKQWIMPIKGLTIGSLTLLLAACSNHQTDHASHDMMSMDSEWTPNYIKLADYSPPTAVPEGVGEGCEYKIIPPEFKNVATADVLESGNGELNFTMSVAYQQRDIAGCNTWLRNYAYAQGDDAPKAALVGPTLKLKPGDILRFRLENRMPDCDAAPNFLCSGLTHHNHADSSSTPLTDEEAAQMNTPHNFNVTNFHTHGLWVSPSKNSDNVLLELQPGYAFDYEIRIPEDHPQGTFWYHAHVHGSTALQVSSGMAGAIIIEGGDPAKDVGQQPQIKGKVDHTFVMQQVAYDCNGVIEYYDANDVPNNVDVCEIDGKPANIFGPGEWQKTERRTLVNGQVVPRITLKPGEIQRWRFIHAGVRESLKLVTVRNSSTINLLKGIIGESNAIGTLNQIAVDGLNTGQLDEWCSGQPQLNCDIEALQPGYRADYLYQAPTTPGTYWLIDDQASDAKSLQGVFEDKAALMQVVVEGELQTDALPTSSSLASYQAHPTPTATQIAEMDHDTDNTQDMMFYLGSRTSISSITDPMCLTTSDNDLNNGQPGSDLIFSINGLPFGQNPDRDLTLGQWQRWNLCTRGLAPMHPYHIHVNPFYAYRTGPDGEQQGVWRDTLAIEIGDKNAPSNTVAYSENRYPTTLPGIDDPLTVKQMYTGAFVLHCHILDHEDQGMMQKVVLKE,3.25,0.5118833609788744,s^(-1),wildtype,SABIO, +train_WT_idx001022,train,kcat,esmc,5,WT,1022,1.1.1.184,Homo sapiens,p-nitrobenzaldehyde,COc1cccc(OC)c1O,MFVSPKIALFGVASVLSAAHVLSAVAQEARTVSNPPTYILEPITKSRAKLETFAQNRATFPGEVLLDMNVTYLDRQVYNPATARYDRVRLRGYQDARQARPSGADTPLVGPTIDVRPGETVRITLNNMLPQDSTCGIGGGSANTPHCFNGTNLHSHGLWVNPSGNGDNVLVSIRPGVEFQYEYNIPADHPAGTFWYHPHLHGSTALQVSSGMSGALIIRGDRMPTPTETGDLDRLLKQPDGSDIPERVLVLQQIQYACTDSDGGITYDCKPGQVGGIESYDQFGPGSWPASGRFTSINGQVLGQLAPAVAGSIERWRMIHAGVRDTINFEIRRKTGTAALRTLTAADTHRWIDQNCGKDAIPYGVVAQDGLTMAQVQMRQQAVLQPGYRVDALVVLPQAGDYCLVDAAAPAAASVNQIAPSRRLLGIVTAVEGNAVNGEIGTYLQDWLISAAERTMAQDVAGKVIDDLKGEMRLSSFIPHPDIAPGEVTGEQQLVFNIDVKQPGGTFFEIDGKPYDTSRIDRTLPLGGVDEWTLRSDFVSHPFHIHVNPFQIIKIVDAAGNDVSALGANDDGDPQYAGLKNVWKDTLWIKNPGTDPSTSYTITVRTRYQRYIGEFVLHCHILDHEDQGMMQNVRITLPDGHGGTVTGHH,48.7,1.6875289612146345,s^(-1),wildtype,SABIO, +train_WT_idx001023,train,kcat,esmc,5,WT,1023,1.1.1.184,Homo sapiens,prostaglandin e2,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MFVSPKIALFGVASVLSAAHVLSAVAQEARTVSNPPTYILEPITKSRAKLETFAQNRATFPGEVLLDMNVTYLDRQVYNPATARYDRVRLRGYQDARQARPSGADTPLVGPTIDVRPGETVRITLNNMLPQDSTCGIGGGSANTPHCFNGTNLHSHGLWVNPSGNGDNVLVSIRPGVEFQYEYNIPADHPAGTFWYHPHLHGSTALQVSSGMSGALIIRGDRMPTPTETGDLDRLLKQPDGSDIPERVLVLQQIQYACTDSDGGITYDCKPGQVGGIESYDQFGPGSWPASGRFTSINGQVLGQLAPAVAGSIERWRMIHAGVRDTINFEIRRKTGTAALRTLTAADTHRWIDQNCGKDAIPYGVVAQDGLTMAQVQMRQQAVLQPGYRVDALVVLPQAGDYCLVDAAAPAAASVNQIAPSRRLLGIVTAVEGNAVNGEIGTYLQDWLISAAERTMAQDVAGKVIDDLKGEMRLSSFIPHPDIAPGEVTGEQQLVFNIDVKQPGGTFFEIDGKPYDTSRIDRTLPLGGVDEWTLRSDFVSHPFHIHVNPFQIIKIVDAAGNDVSALGANDDGDPQYAGLKNVWKDTLWIKNPGTDPSTSYTITVRTRYQRYIGEFVLHCHILDHEDQGMMQNVRITLPDGHGGTVTGHH,3.46,0.5390760987927766,s^(-1),wildtype,SABIO, +train_WT_idx001025,train,kcat,esmc,5,WT,1025,1.1.1.184,Homo sapiens,menadione,COc1cccc(OC)c1O,MKGKLKLFLAVGAISVIVAGCANANSQNGMKGTDQPKMNMGDSQQNTSQNKEQSGDMKLTQATPVADGKEFTITAQASNLKVSDDVTLPVWTFNNSVPGPQIRVKVGDTVKVKLKNELEEPVSIHWHGYPVPNNMDGIPGVTQDAVAAGKEFTYEFKATVPGTYWYHSHQDSVNQLDKGLYGTLIVEDPSESYDRDYTIVLDEWMSSGEMDMSNNEDMEGMDHSQMDMGDTSNNEDMQGMDHSQMDMGNTSNNEDMEGMDHSQMDMGDTSNMTEMAGHDMSMYDVYTMNGKTGDAIDKLTVKKGDKVRIRLVNAGYITHTIHLHGHEFKVIASDGQPVNSPAVITDQGIAIAPGERYDLEFTANNPGSWLLEEHGKEDRVKNMRAVIEYEGVPDRPDASNANEELPTFDLTKYGQQARTNFSLDQKFDQDVKLDLNTEMKAGEMVYTINGKLFPDTDPIKVDKGDKVKVTFVNNSKTDDHPMHLHGHFFQVLSKNGKPLEGTPVIKDTLNVKPGEEYVVAFEADNPGDWMFHCHDLHHASAGMVTDVMYNGYNSNYTPDPTVGNKPE,1105.0,3.0433622780211294,s^(-1),wildtype,SABIO,V244M +train_WT_idx001026,train,kcat,esmc,5,WT,1026,1.1.1.184,Homo sapiens,menadione,Oc1ccccc1O,MKGKLKLFLAVGAISVIVAGCANANSQNGMKGTDQPKMNMGDSQQNTSQNKEQSGDMKLTQATPVADGKEFTITAQASNLKVSDDVTLPVWTFNNSVPGPQIRVKVGDTVKVKLKNELEEPVSIHWHGYPVPNNMDGIPGVTQDAVAAGKEFTYEFKATVPGTYWYHSHQDSVNQLDKGLYGTLIVEDPSESYDRDYTIVLDEWMSSGEMDMSNNEDMEGMDHSQMDMGDTSNNEDMQGMDHSQMDMGNTSNNEDMEGMDHSQMDMGDTSNMTEMAGHDMSMYDVYTMNGKTGDAIDKLTVKKGDKVRIRLVNAGYITHTIHLHGHEFKVIASDGQPVNSPAVITDQGIAIAPGERYDLEFTANNPGSWLLEEHGKEDRVKNMRAVIEYEGVPDRPDASNANEELPTFDLTKYGQQARTNFSLDQKFDQDVKLDLNTEMKAGEMVYTINGKLFPDTDPIKVDKGDKVKVTFVNNSKTDDHPMHLHGHFFQVLSKNGKPLEGTPVIKDTLNVKPGEEYVVAFEADNPGDWMFHCHDLHHASAGMVTDVMYNGYNSNYTPDPTVGNKPE,8805.0,3.944729360303296,s^(-1),wildtype,SABIO,V244M +train_WT_idx001027,train,kcat,esmc,5,WT,1027,1.1.1.184,Homo sapiens,menadione,COc1cccc(OC)c1O,MNRREFLLTAGAVATGAGRSLVVPARLEAAAKADHTIRIAPVSFEIAPGKTIQTTGYNGKVPGPLLRMKEGKPVTVDVFNDTSSPEFLHWHGMYLSTKADGAEEEGSPVIPPHGHLRVSFTPKPAGTRWYHTHSMAMDDVTKGAYSGQFGFLYVEPKTDPGHYDQEIFLASRHWEPKIIHRGEPNNDWNLDYASATLGERSLGHGEPIRVKKGQRVLFRLLNANATRDVNLALAGHQFKVVALDGNPVPNPANVDILQLVVAERVDAVVEMNNPGVWILGSPRDDERARGLGIVVEYENEKGEPQWKTLPNTPFDYTLFGNPPAANPQPVEGSFDLSFHMLPDEGHAFNKWVVNDKVWPNTDPLMVKAGKRYRLVMHSGHEDSHPVHLHRHSFEIVKVGDKRTSGIFKDVVRVQRDNSTEVEFVADNPGNSLLHCHMQQHMDYGFKTLVKYS,6.7,0.8260748027008264,s^(-1),wildtype,SABIO,V244M +train_WT_idx001028,train,kcat,esmc,5,WT,1028,1.1.1.184,Homo sapiens,menadione,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MALEKFADELPIIETLQPQKKSDGSTYYEVTMKECFHKLHRDLPPTRLWGYNGLFPGPTIDVNQDENVYIKWMNDLPDKHFLPVDHTIHHSESGHQEPDVKTVVHLHGGATPPDSDGYPEAWFTKDFKETGPYFEKEVYHYPNKQRGALLWYHDHAMAITRLNVYAGLAGMYIIRERKEKQLKLPSGEYDVPLMILDRTLNDDGSLSYPSGPANPSETLPDPSIVPFFCGNTILVNGKAWPYMEVEPRTYRFRILNASNTRTFSLSLNNGGKFIQIGSDGGLLPRSVKTQSISLAPAERYDVLIDFSAFDGEHIILTNGTGCGGDADPDTDANVMQFRVTKPLKGADTSRKPKYLSTMPNVTSKRIHNIRTLKLTNTQDKYGRPVLTLNNKRWHDPVTEAPKLGTTEIWSIINPMGGTHPIHLHLVSFQILDRRPFDLERYNKFGDIVYTGPAVPPPPSEKGWKDTVQAHSGEVIRIAATFAPYSGRYVWHCHILEHEDYDMMRPMDVTDKQ,72.6,1.8609366207000937,s^(-1),wildtype,SABIO, +train_WT_idx001029,train,kcat,esmc,5,WT,1029,1.1.1.184,Homo sapiens,menadione,COc1cccc(OC)c1O,MALEKFADELPIIETLQPQKKSDGSTYYEVTMKECFHKLHRDLPPTRLWGYNGLFPGPTIDVNQDENVYIKWMNDLPDKHFLPVDHTIHHSESGHQEPDVKTVVHLHGGATPPDSDGYPEAWFTKDFKETGPYFEKEVYHYPNKQRGALLWYHDHAMAITRLNVYAGLAGMYIIRERKEKQLKLPSGEYDVPLMILDRTLNDDGSLSYPSGPANPSETLPDPSIVPFFCGNTILVNGKAWPYMEVEPRTYRFRILNASNTRTFSLSLNNGGKFIQIGSDGGLLPRSVKTQSISLAPAERYDVLIDFSAFDGEHIILTNGTGCGGDADPDTDANVMQFRVTKPLKGADTSRKPKYLSTMPNVTSKRIHNIRTLKLTNTQDKYGRPVLTLNNKRWHDPVTEAPKLGTTEIWSIINPMGGTHPIHLHLVSFQILDRRPFDLERYNKFGDIVYTGPAVPPPPSEKGWKDTVQAHSGEVIRIAATFAPYSGRYVWHCHILEHEDYDMMRPMDVTDKQ,45.4,1.657055852857104,s^(-1),wildtype,SABIO, +train_WT_idx001030,train,kcat,esmc,5,WT,1030,1.1.1.184,Homo sapiens,menadione,COc1ccccc1O,MALEKFADELPIIETLQPQKKSDGSTYYEVTMKECFHKLHRDLPPTRLWGYNGLFPGPTIDVNQDENVYIKWMNDLPDKHFLPVDHTIHHSESGHQEPDVKTVVHLHGGATPPDSDGYPEAWFTKDFKETGPYFEKEVYHYPNKQRGALLWYHDHAMAITRLNVYAGLAGMYIIRERKEKQLKLPSGEYDVPLMILDRTLNDDGSLSYPSGPANPSETLPDPSIVPFFCGNTILVNGKAWPYMEVEPRTYRFRILNASNTRTFSLSLNNGGKFIQIGSDGGLLPRSVKTQSISLAPAERYDVLIDFSAFDGEHIILTNGTGCGGDADPDTDANVMQFRVTKPLKGADTSRKPKYLSTMPNVTSKRIHNIRTLKLTNTQDKYGRPVLTLNNKRWHDPVTEAPKLGTTEIWSIINPMGGTHPIHLHLVSFQILDRRPFDLERYNKFGDIVYTGPAVPPPPSEKGWKDTVQAHSGEVIRIAATFAPYSGRYVWHCHILEHEDYDMMRPMDVTDKQ,29.0,1.462397997898956,s^(-1),wildtype,SABIO, +train_WT_idx001031,train,kcat,esmc,5,WT,1031,1.1.1.184,Homo sapiens,menadione,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MLARRSFLQAAAGSLVLGLARAQGPSFPEPKVVRSQGGLLSLKLSATPTPLALAGQRATLLTYGGSFPGPTLRVRPRDTVRLTLENRLPEPTNLHWHGLPISPKVDDPFLEIPPGESWTYEFTVPKELAGTFWYHPHLHGRVAPQLFAGLLGALVVESSLDAIPELREAEEHLLVLKDLALQGGRPAPHTPMDWMNGKEGDLVLVNGALRPTLVAQKATLRLRLLNASNARYYRLALQDHPLYLIAADGGFLEEPLEVSELLLAPGERAEVLVRLRKEGRFLLQALPYDRGAMGMMDMGGMAHAMPQGPSRPETLLYLIAPKNPKPLPLPKALSPFPTLPAPVVTRRLVLTEDMMAARFFINGQVFDHRRVDLKGQAQTVEVWEVENQGDMDHPFHLHVHPFQVLSVGGRPFPYRAWKDVVNLKAGEVARLLVPLREKGRTVFHCHIVEHEDRGMMGVLEVG,13.965,1.1450409400370238,s^(-1),wildtype,SABIO, +train_WT_idx001033,train,kcat,esmc,5,WT,1033,1.1.1.184,Homo sapiens,menadione,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MDRRGFNRRVLLGGAAAATSLSIAPEVAGAAPAAKGITARTAPAGGEVRHLKMYAEKLADGQMGYGFEKGKASVPGPLIEVNEGDTLHIEFTNTMDVRASLHVHGLDYEISSDGTAMNKSDVEPGGTRTYTWRTHKPGRRDDGTWRPGSAGYWHYHDHVVGTEHGTGGIRNGLYGPVIVRRKGDVLPDATHTIVFNDMTINNRKPHTGPDFEATVGDRVEIVMITHGEYYHTFHMHGHRWADNRTGILTGPDDPSRVIDNKITGPADSFGFQIIAGEGVGAGAWMYHCHVQSHSDMGMVGLFLVKKPDGTIPGYEPHEHGGATAKSGESGEPTGGAAAHEHEH,25.36,1.404149249209695,s^(-1),wildtype,SABIO, +train_WT_idx001034,train,kcat,esmc,5,WT,1034,1.1.1.184,Homo sapiens,menadione,COc1cccc(OC)c1O,MDRRGFNRRVLLGGAAAATSLSIAPEVAGAAPAAKGITARTAPAGGEVRHLKMYAEKLADGQMGYGFEKGKASVPGPLIEVNEGDTLHIEFTNTMDVRASLHVHGLDYEISSDGTAMNKSDVEPGGTRTYTWRTHKPGRRDDGTWRPGSAGYWHYHDHVVGTEHGTGGIRNGLYGPVIVRRKGDVLPDATHTIVFNDMTINNRKPHTGPDFEATVGDRVEIVMITHGEYYHTFHMHGHRWADNRTGILTGPDDPSRVIDNKITGPADSFGFQIIAGEGVGAGAWMYHCHVQSHSDMGMVGLFLVKKPDGTIPGYEPHEHGGATAKSGESGEPTGGAAAHEHEH,6.1085,0.7859345782130699,s^(-1),wildtype,SABIO, +train_WT_idx001035,train,kcat,esmc,5,WT,1035,1.1.1.184,Homo sapiens,menadione,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEESEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGEFIQVGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPEYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTGAPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEEGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDRHK,35.0,1.5440680443502757,s^(-1),wildtype,SABIO, +train_WT_idx001036,train,kcat,esmc,5,WT,1036,1.1.1.184,Homo sapiens,menadione,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEESEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGEFIQVGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPEYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTGAPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEEGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDRHK,135.0,2.130333768495006,s^(-1),wildtype,BRENDA, +train_WT_idx001037,train,kcat,esmc,5,WT,1037,1.1.1.184,Homo sapiens,menadione,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MNLEKFVDELPIPEVAEPVKKNPRQTYYEIAMEEVFLKVHSDLPPTKLWTYNGGLPGPTIKANRNEKVKVKWMNKLPLKHFLPVDHTIHAGHHDEPEVKTVVHLHGGVTPASSDGYPEAWFSRDFEATGPFFEREVYEYPNHQQACTLWYHDHAMALTRLNVYAGLAGFYLISDAFEKSLELPKDEYDIPLMIMDRTFQEDGALFYPSRPNNTPEDSDLPDPSIVPFFCGETILVNGKVWPYLEVEPRKYRFRILNASNTRTYELHLDNDATILQIGSDGGFLPRPVHHQSFSIAPAERFDVIIDFSAYENQTIVLKNKAGCGQEVNPETDANIMQFKVTRPLKGRAAKTLRPIFKPLPPLRPSRADNERTLTLTGTQDKYGRPILLLDNQFWNDPVTENPRLGSVEVWNIVNPTRGTHPIHLHLVQFRVIDRRPFDTDIYQSTGEIVYTGPNEAPPLHEQGYKDTIQAHAGEVIRIIARFVPYSGRYVWHCHILEHEDYDMMRPMDIIQ,40.185,1.6040639726638901,s^(-1),wildtype,BRENDA, +train_WT_idx001038,train,kcat,esmc,5,WT,1038,1.1.1.184,Homo sapiens,menadione,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MKLEKFVDRLPIPQVLQPQSKSKEMSYYEVTMKEFQQQLHRDLPPTRLFGYNGVYPGPTFEVQKHEKVAVKWLTKLPDRHFLPVDHTLHDYGHHEHEVKTVVHLHGGCTPADSDGYPEAWYTKDFHAKGRFFEREVYEYPNEQDATALWYHDHAMAIPRLNVYAGLVGLYFIRDREERSLNLPKGEYEIPLLIQDKSFHEDGSLFYPRQPDNPSPDLPDLSIVPAFCGDSILVNGTVWPFAELEPRKYRFRILNASNTRIFELYFDHDITCHQIGTDGGLLQHPVKVNELVIAPAERCDLIVDFSRAEGKNVTLKNRIGCGGQDADPDTDADIMQFRISKPLKQKDTSSLPRILRKRPFYRRHKINALRNLSLGAAVDYYGRPVLLLNNTKWHEPVTETPALGSTEIWSIINAGRAIHPIHLHLVQFMILDHRPFDIERYKENGELGFTGPAVPPAPNEKGLKDTVKVPPGSVTRIIATFAPYSGRYVWHCHIFEHEDYDMMRPLEVTDVRHQ,100.0,2.0,s^(-1),wildtype,BRENDA, +train_WT_idx001039,train,kcat,esmc,5,WT,1039,1.1.1.184,Homo sapiens,menadione,[Cu+2],MTFTRRQVLGGIAGLAVLGLGAGGARLWLARPEVAAEHDYELIAAPLDLELVSGHKTPGLGYGGQAPGVEIRARQGDWLRVRFTNKLDEPTTIHWHGIRLPIEMDGVPYISQPPVQPGESFVYQFKTPDAGSYWYHPHLMSSEQLGRGLVGPLIIDEREPSEFTREKILCLKTWHVDEEGNFTPFSVPREAAREGTRGRLSTINGERTPVIELPAGEIVRVRILNVDNTVTYRLNLPGAEAKIYAIDGHPVEPRDFGKGPNDQYWIGPGMRLELGIRGPAEGAELSLRNGPVRLATIRGVANTKAPTAQWPAPLPHNPVAEPDLKNAETINFKFEWVGAISDYSKGQSVPSLWQINGVAWQGGEGHKHNAPPLAKLKEGNSYIFVLRNMTQYQHPIHLHGMAFKVLDSDRRDIIPYFTDTYLLGKNETARVALVADNPGLWMFHCHVIDHMETGLMGTIAVGEAWCG,0.056,-1.2518119729937995,s^(-1),wildtype,BRENDA, +train_WT_idx001040,train,kcat,esmc,5,WT,1040,1.1.1.184,Mus musculus,nadh,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MTFTRRQVLGGIAGLAVLGLGAGGARLWLARPEVAAEHDYELIAAPLDLELVSGHKTPGLGYGGQAPGVEIRARQGDWLRVRFTNKLDEPTTIHWHGIRLPIEMDGVPYISQPPVQPGESFVYQFKTPDAGSYWYHPHLMSSEQLGRGLVGPLIIDEREPSEFTREKILCLKTWHVDEEGNFTPFSVPREAAREGTRGRLSTINGERTPVIELPAGEIVRVRILNVDNTVTYRLNLPGAEAKIYAIDGHPVEPRDFGKGPNDQYWIGPGMRLELGIRGPAEGAELSLRNGPVRLATIRGVANTKAPTAQWPAPLPHNPVAEPDLKNAETINFKFEWVGAISDYSKGQSVPSLWQINGVAWQGGEGHKHNAPPLAKLKEGNSYIFVLRNMTQYQHPIHLHGMAFKVLDSDRRDIIPYFTDTYLLGKNETARVALVADNPGLWMFHCHVIDHMETGLMGTIAVGEAWCG,0.031,-1.5086383061657274,s^(-1),wildtype,SABIO, +train_WT_idx001041,train,kcat,esmc,5,WT,1041,1.1.1.184,Mus musculus,nadp+,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MTFTRRQVLGGIAGLAVLGLGAGGARLWLARPEVAAEHDYELIAAPLDLELVSGHKTPGLGYGGQAPGVEIRARQGDWLRVRFTNKLDEPTTIHWHGIRLPIEMDGVPYISQPPVQPGESFVYQFKTPDAGSYWYHPHLMSSEQLGRGLVGPLIIDEREPSEFTREKILCLKTWHVDEEGNFTPFSVPREAAREGTRGRLSTINGERTPVIELPAGEIVRVRILNVDNTVTYRLNLPGAEAKIYAIDGHPVEPRDFGKGPNDQYWIGPGMRLELGIRGPAEGAELSLRNGPVRLATIRGVANTKAPTAQWPAPLPHNPVAEPDLKNAETINFKFEWVGAISDYSKGQSVPSLWQINGVAWQGGEGHKHNAPPLAKLKEGNSYIFVLRNMTQYQHPIHLHGMAFKVLDSDRRDIIPYFTDTYLLGKNETARVALVADNPGLWMFHCHVIDHMETGLMGTIAVGEAWCG,0.393,-0.4056074496245733,s^(-1),wildtype,SABIO, +train_WT_idx001042,train,kcat,esmc,5,WT,1042,1.1.1.184,Mus musculus,nadp+,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MNLEKFVDELPIPEVAEPVKKNPRQTYYEIAMEEVFLKVHRDLPPTKLWTYNGSLPGPTIHANRNEKVKVKWMNKLPLKHFLPVDHTIHEGHHDEPEVKTVVHLHGGVTPASSDGYPEAWFSRDFEATGPFFEREVYEYPNHQQACTLWYHDHAMALTRLNVYAGLAGFYLISDAFEKSLELPKDDYDIPLMIMDRTFQEDGSLFYPSRPNDTPEDSDIPDPSIVPFFCGETILVNGKVWPYLEVEPRKYRFRILNASNTRTYELHLDNDATIMQIGSDGGFLPRPVRHQSFSIAPAERFDVIIDFSAYENKTITLKNTAGCGQDVNPETDANIMQFKVTRPLKGRVPKTLRPIFKPLPPLRPSRADRERTLTLTGTQDKYGRPILLLDNHFWNDPVTENPRLGSLEVWSIVNPTRGTHPIHLHLVQFRVIDRRPFDTEVYQSTGEIVYTGPNEAPPLHEQGYKDTIQAHAGEVIRIVARFVPYTGRYVWHCHILEHEDYDMMRPMDIIQ,377.0,2.576341350205793,s^(-1),wildtype,SABIO, +train_WT_idx001043,train,kcat,esmc,5,WT,1043,1.1.1.184,Mus musculus,nad+,COc1ccccc1O,MNLEKFVDELPIPEVAEPVKKNPRQTYYEIAMEEVFLKVHRDLPPTKLWTYNGSLPGPTIHANRNEKVKVKWMNKLPLKHFLPVDHTIHEGHHDEPEVKTVVHLHGGVTPASSDGYPEAWFSRDFEATGPFFEREVYEYPNHQQACTLWYHDHAMALTRLNVYAGLAGFYLISDAFEKSLELPKDDYDIPLMIMDRTFQEDGSLFYPSRPNDTPEDSDIPDPSIVPFFCGETILVNGKVWPYLEVEPRKYRFRILNASNTRTYELHLDNDATIMQIGSDGGFLPRPVRHQSFSIAPAERFDVIIDFSAYENKTITLKNTAGCGQDVNPETDANIMQFKVTRPLKGRVPKTLRPIFKPLPPLRPSRADRERTLTLTGTQDKYGRPILLLDNHFWNDPVTENPRLGSLEVWSIVNPTRGTHPIHLHLVQFRVIDRRPFDTEVYQSTGEIVYTGPNEAPPLHEQGYKDTIQAHAGEVIRIVARFVPYTGRYVWHCHILEHEDYDMMRPMDIIQ,40.0,1.6020599913279625,s^(-1),wildtype,SABIO, +train_WT_idx001045,train,kcat,esmc,5,WT,1045,1.1.1.184,Homo sapiens,menadiol,COc1ccccc1O,MTLLRTPLPVPHGFTTREGGVSEGPFRSLNLSAATGDDPERVAENQRRVLAAFGHPPVAGLRQVHGTEVHPVEGPGLWEGDGLLTRTPGLLLRVGVADCYPLLLYHPKGAVGALHAGWRGVVGGILPKALERLEAVYRLDPTEVHLAIGPGIGGACYQVGEEVVARFAEAGLFTFREDPAAPGKYLLDLEKALLLQARRAGLREERIYRVGLCTHCAPNLFSHRRDRGRTGRMWGLVMLPPR,3.75,0.5740312677277188,s^(-1),wildtype,SABIO, +train_WT_idx001046,train,kcat,esmc,5,WT,1046,1.1.1.184,Homo sapiens,menadiol,Cc1ccc(O)c(O)c1,MTLLRTPLPVPHGFTTREGGVSEGPFRSLNLSAATGDDPERVAENQRRVLAAFGHPPVAGLRQVHGTEVHPVEGPGLWEGDGLLTRTPGLLLRVGVADCYPLLLYHPKGAVGALHAGWRGVVGGILPKALERLEAVYRLDPTEVHLAIGPGIGGACYQVGEEVVARFAEAGLFTFREDPAAPGKYLLDLEKALLLQARRAGLREERIYRVGLCTHCAPNLFSHRRDRGRTGRMWGLVMLPPR,1.48,0.17026171539495738,s^(-1),wildtype,SABIO, +train_WT_idx001047,train,kcat,esmc,5,WT,1047,1.1.1.184,Homo sapiens,menadiol,Oc1cccc(O)c1O,MTLLRTPLPVPHGFTTREGGVSEGPFRSLNLSAATGDDPERVAENQRRVLAAFGHPPVAGLRQVHGTEVHPVEGPGLWEGDGLLTRTPGLLLRVGVADCYPLLLYHPKGAVGALHAGWRGVVGGILPKALERLEAVYRLDPTEVHLAIGPGIGGACYQVGEEVVARFAEAGLFTFREDPAAPGKYLLDLEKALLLQARRAGLREERIYRVGLCTHCAPNLFSHRRDRGRTGRMWGLVMLPPR,1.09,0.037426497940623665,s^(-1),wildtype,SABIO, +train_WT_idx001049,train,kcat,esmc,5,WT,1049,1.1.1.184,Homo sapiens,menadiol,COc1cccc(OC)c1O,MGALDRRGFNRRVLLGGAAVATSLSLAPEARSDAGPAQAAPGGEVRRIKLYAERLADGQMGYGLEKGRATIPGPLIELNEGDTLHIEFENTMDVRASLHVHGLDYEVSSDGTTLNKSDVEPGGTRTYTWRTHAPGRRSDGTWRAGSAGYWHYHDHVVGTEHGTGGIRKGLYGPVIVRRKGDVLPDATHTIVFNDMLINNRPAHSGPNFEATVGDRVEFVMITHGEYYHTFHMHGHRWADNRTGMLTGPDDPSQVVDNKIVGPADSFGFQVIAGEGVGAGAWMYHCHVQSHSDMGMVGLFLVKKTDGTIPGYEPHEHSGQRAEHHH,0.3216667,-0.49259389637126266,s^(-1),wildtype,SABIO, +train_WT_idx001050,train,kcat,esmc,5,WT,1050,1.1.1.184,Homo sapiens,daunorubicin,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MGALDRRGFNRRVLLGGAAVATSLSLAPEARSDAGPAQAAPGGEVRRIKLYAERLADGQMGYGLEKGRATIPGPLIELNEGDTLHIEFENTMDVRASLHVHGLDYEVSSDGTTLNKSDVEPGGTRTYTWRTHAPGRRSDGTWRAGSAGYWHYHDHVVGTEHGTGGIRKGLYGPVIVRRKGDVLPDATHTIVFNDMLINNRPAHSGPNFEATVGDRVEFVMITHGEYYHTFHMHGHRWADNRTGMLTGPDDPSQVVDNKIVGPADSFGFQVIAGEGVGAGAWMYHCHVQSHSDMGMVGLFLVKKTDGTIPGYEPHEHSGQRAEHHH,7.383333,0.8682524562324512,s^(-1),wildtype,SABIO, +train_WT_idx001051,train,kcat,esmc,5,WT,1051,1.1.1.184,Homo sapiens,daunorubicin,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MKLEKFVDRLPIPQVLQPQSKSKEMTYYEVTMKEFQQQLHRDLPPTRLFGYNGVYPGPTFEVQKHEKVAVKWLNKLPDRHFLPVDHTLHDDGHHEHEVKTVVHLHGGCTPADSDGYPEAWYTKDFHAKGPFFEREVYEYPNEQDATALWYHDHAMAITRLNVYAGLVGLYFIRDREERSLNLPKGEYEIPLLIQDKSFHEDGSLFYPRQPDNPSPDLPDPSIVPAFCGDTILVNGKVWPFAELEPRKYRFRILNASNTRIFELYFDHDITCHQIGTDGGLLQHPVKVNELVIAPAERCDIIVDFSRAEGKTVTLKNRIGCGGQDADPDTDADIMQFRISKPLKQKDTSSLPRILRKRPFYRRHKINALRNLSLGAAVDQYGRPVLLLNNTKWHEPVTETPALGSTEIWSIINAGRAIHPIHLHLVQFMILDHRPFDIERYQENGELVFTGPAVPPAPNEKGLKDTVKVPPGSVTRIIATFAPYSGRYVWHCHILEHEDYDMMRPLEVTDVRHQ,5.6,0.7481880270062004,s^(-1),wildtype,SABIO, +train_WT_idx001053,train,kcat,esmc,5,WT,1053,1.1.1.184,Homo sapiens,daunorubicin,COc1cccc(OC)c1O,MTDIIERLTDSDGKPEEEQLGTGELTPYTAPLPVPPVLRPASDDVLHETEIALRPAWVRLHPQLPPTLMWGYDGQVPGPTIEVRRGQRVRIAWTNRIPKDSEYPVTSVEVPLRTDGRPQSTTEPGREGVEPNKDVAALPAWSVTHLHGAQTGGGNDGWADNAVGFGDAQLSEYPNDHQAVQWWYHDHAMNITRWNVMTGLYGTYLVRDDEEDALHLPCGEREIPLLLADRNLDTDEDGRLNGRLLHKTLIVQQQNPETGKPVSIPFSGPYNTVNGRIWPYADVDDAWYRFRLVNASNARIYDLVLVDEDDNPVPGIVHQIGSDGGLLPRPVPVDFDGALPTLTAAPAERFDLLVDFRGLAGRRLRLVNKGRNQPPGVSDPAGDVRYPAVMEFRVRESCETDTFELPEVLSGSFRRLTHDIEHGHRLIVLTPPATKGGGGHPEIWEMTEVQNPGDIQVPTEGVIQVTGADGKTKTYRRTARTFNDGLGFTIAEGSHEQWSFLNLAPIVHPMHIHLADFQLLGRDAYDVSGFDPAIGGTRSPIRHDAGTTIPLAPNELGHKDVFRVPGNQILRVMGKFDGAYGRFMYHCHLLEHEDMGMMRPFVVMPPEALKFDHGAGHGGHDGHGAGHTG,0.955,-0.019996628416253676,s^(-1),wildtype,SABIO, +train_WT_idx001054,train,kcat,esmc,5,WT,1054,1.1.1.184,Homo sapiens,daunorubicin,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MNLEKFVDELPIPEVAEPVKKNPRQTYYEIAMEEVFLKVHRGLPPTKLWTYNGSLPGPTIKANRNEKVKVKWMNKLPLKHFLPVDHTIHAGHHDEPEVKTVVHLHGGVTPASSDGYPEAWFSRDFEATGPFFEREVYEYPNHQQACTLWYHDHAMALTRLNVYAGLAGFYLISDAFEKSLELPKDEYDIPLMIMDRTFQEDGALFYPSRPNNTPEESDLPDPSIVPFFCGETILVNGKVWPYLEVEPRKYRFRILNASNTRTYELHLDNDATILQIGSDGGFLPRPVQHQSFSIAPAERFDVIIDFSAYENKTIVLKNTAGCGQEVNPETDANIMQFKVTRPLKGRAAKTLRPIFKPLPPLRPSRADNERTLTLTGTQDKYGRPILLLDNRFWNDPVTENPRLGSVEVWNIVNPTRGTHPIHLHLVQFRVIDRRPFDTDIYQSTGEIVYTGPNEAPPLHEQGYKDTIQAHAGEVIRIIARFVPYSGRYVWHCHILEHEDYDMMRPMDII,0.16,-0.7958800173440752,s^(-1),wildtype,SABIO, +train_WT_idx001055,train,kcat,esmc,5,WT,1055,1.1.1.184,Homo sapiens,daunorubicin,COc1cccc(OC)c1O,MNRISRRTILFGLAAAPLGLAVGCGPDPAAKSATLAEAGTSRPLPIPPLAESTVDDAGVRHFTLRAGAGTTEIVAGKLTDTWGFNGSILGPTVRAERGESVAFTIDNTLAEPTTVHWHGMHLPARYDGGPHQTIEAGGRWEPAWTIGQPASTLWYHPHPHGSTERHVQRGLAGLFLIDDADTRALDIPKTYGVDDVPLIIQDRRFLADGSFDESDPTDIGLLGDTIVTNGISDAYLDVTTGVVRLRILNGSSGRLYNLGFPDDRTFDLIATDCGLLESPIAIKRIQLSPGERAEIVVRVDPGATTTLVSFPIEDGGGVSSSDAENFGMNDRFDIIELRGVASRASRSTLPAQLAALPRLDPSKASVSRTFDLQWYMINGQRMDMNRIDFEAEVGATEVWTITNKDNWPHNFHVHDVQFQILDVDGRTPPPHLRGLKDTVYTPPGSRVRVALQWSEYTDPTFPYMFHCHLLMHEDQGMMGQFLVLEPGQKAAPMQMDMPMDMPMPGSHSGH,0.0025,-2.6020599913279625,s^(-1),wildtype,SABIO, +train_WT_idx001057,train,kcat,esmc,5,WT,1057,1.1.1.184,Homo sapiens,daunorubicin,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MQRRDFLKYSVALGVASALPLWSRAVFAAERPTLPIPDLLTTDARNRIQLTIGAGQSTFGGKTATTWGYNGNLLGPAVKLQRGKAVTVDIYNQLTEETTLHWHGLEVPGEVDGGPQGIIPPGGKRSVTLNVDQPAATCWFHPHQHGKTGRQVAMGLAGLVVIEDDEILKLMLPKQWGIDDVPVIVQDKKFSADGQIDYQLDVMTAAVGWFGDTLLTNGAIYPQHAAPRGWLRLRLLNGCNARSLNFATSDNRPLYVIASDGGLLPEPVKVSELPVLMGERFEVLVEVNDNKPFDLVTLPVSQMGMAIAPFDKPHPVMRIQPIAISASGALPDTLSSLPALPSLEGLTVRKLQLSMDPMLDMMGMQMLMEKYGDQAMAGMDHSQMMGHMGHGNMNHMNHGGKFDFHHANKINGQAFDMNKPMFAAAKGQYERWVISGVGDMMLHPFHIHGTQFRILSENGKPPAAHRAGWKDTVKVEGNVSEVLVKFNHDAPKEHAYMAHCHLLEHEDTGMMLGFTV,8.666667,0.9378521099547892,s^(-1),wildtype,SABIO, +train_WT_idx001058,train,kcat,esmc,5,WT,1058,1.1.1.184,Homo sapiens,daunorubicin,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MNRISRRTILFGLAAAPLGLAVGCGPDPAAKSATLAEAGTSRPLPIPPLAESTVDDAGVRHFTLRAGAGTTEIVAGKLTDTWGFNGSILGPTVRAERGESVAFTIDNTLAEPTTVHWHGMHLPARYDGGPHQTIEAGGRWEPAWTIGQPASTLWYHPHPHGSTERHVQRGLAGLFLIDDADTRALDIPKTYGVDDVPLIIQDRRFLADGSFDESDPTDIGLLGDTIVTNGISDAYLDVTTGVVRLRILNGSSGRLYNLGFPDDRTFDLIATDCGLLESPIAIKRIQLSPGERAEIVVRVDPGATTTLVSFPIEDGGGVSSSDAENFGMNDRFDIIELRGVASRASRSTLPAQLAALPRLDPSKASVSRTFDLQWYMINGQRMDMNRIDFEAEVGATEVWTITNKDNWPHNFHVHDVQFQILDVDGRTPPPHLRGLKDTVYTPPGSRVRVALQWSEYTDPTFPYMFHCHLLMHEDQGMMGQFLVLEPGQKAAPMQMDMPMDMPMPGSHSGH,22.15333,1.3454390168762778,s^(-1),wildtype,BRENDA, +train_WT_idx001059,train,kcat,esmc,5,WT,1059,1.1.1.184,Homo sapiens,daunorubicin,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MGSNGTAGDYVSPLGIGESESLAFFEFTATVPGTYWYHSHQKSAEQVDKGLYGTLIVEPKNEEKVDRDYTLVFDEWMSDPDAESHMDMNMSSMNHSHMGHGNSSDGQQMDMSSMGHNMNMYDIFTINGKSGAAVQPFSLSSHHTLALQSLLSVFLR,84.28,1.9257245269360626,s^(-1),wildtype,BRENDA, +train_WT_idx001060,train,kcat,esmc,5,WT,1060,1.1.1.184,Homo sapiens,daunorubicin,[Co+2],MGSNGTAGDYVSPLGIGESESLAFFEFTATVPGTYWYHSHQKSAEQVDKGLYGTLIVEPKNEEKVDRDYTLVFDEWMSDPDAESHMDMNMSSMNHSHMGHGNSSDGQQMDMSSMGHNMNMYDIFTINGKSGAAVQPFSLSSHHTLALQSLLSVFLR,206.58,2.315088273088317,s^(-1),wildtype,BRENDA, +train_WT_idx001061,train,kcat,esmc,5,WT,1061,1.1.1.184,Homo sapiens,daunorubicin,COc1cccc(OC)c1O,MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEESEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGEFIQVGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPEYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTGAPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEEGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDRHK,3.0,0.47712125471966244,s^(-1),wildtype,BRENDA, +train_WT_idx001063,train,kcat,esmc,5,WT,1063,1.1.1.184,Homo sapiens,4-benzoylpyridine,COC(=O)c1cc(OC)c(O)c(OC)c1,MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDPHK,1.0,0.0,s^(-1),wildtype,SABIO, +train_WT_idx001064,train,kcat,esmc,5,WT,1064,1.1.1.184,Homo sapiens,4-benzoylpyridine,COc1ccccc1O,MFPGARILATLTLALHLLHGAHAAIGPAGNMYIVNEDVSPDGFARSAVVARSVPATDPTPATASIPGVLVQGNKGDNFQLNVVNQLSDTTMLKTTSIHWHGFFQAGSSWADGPAFVTQCPVASGDSFLYNFNVPDQAGTFWYHSHLSTQYCDGLRGPFVVYDPSDPHLSLYDIDNADTVITLEDWYHIVAPQNAAIPTPDSTLINGKGRYAGGPTSPLAIINVESNKRYRFRLVSMSCDPNFTFSIDGHSLLVIEADAVNIVPITVDSIQIFAGQRYSFVLTANQAVDNYWIRANPNLGSTGFVGGINSAILRYAGATEDDPTTTSSTSTPLLETNLVPLENPGAPGPPVPGGADININLAMAFDFTTFELTINGVPFLPPTAPVLLQILSGASTAASLLPSGSIYELEANKVVEISMPALAVGGPHPFHLHGHTFDVIRSAGSTTYNFDTPARRDVVNTGTGANDNVTIRFVTDNPGPWFLHCHIDWHLEIGLAVVFAEDVTSISAPPAAWDDLCPIYNALSDNDKGGIVPS,2.5,0.3979400086720376,s^(-1),wildtype,BRENDA, +train_WT_idx001065,train,kcat,esmc,5,WT,1065,1.1.1.184,Homo sapiens,4-benzoylpyridine,COc1cccc(OC)c1O,MAVAFVALVSLALALVRVEASIGPRGTLNIANKVIQPDGFYRSTVLAGGSYPGPLIKGKTGDRFQINVVNKLADTSMPVDTSIHWHGLFVKGHNWADGPAMVTQCPIVPGHSFLYDFEVPDQAGTFWYHSHLGTQYCDGLRGPLVVYSKNDPHKRLYDVDDESTVLTVGDWYHAPSLSLTGVPHPDSTLFNGLGRSLNGPASPLYVMNVVKGKRYRIRLINTSCDSNYQFSIDGHTFTVIEADGENTQPLQVDQVQIFAGQRYSLVLNANQAVGNYWIRANPNSGDPGFENQMNSAILRYKGARSIDPTTPEQNATNPLHEYNLRPLIKKPAPGKPFPGGADHNINLNFAFDPATALFTANNHTFVPPTVPVLLQILSGTRDAHDLAPAGSIYDIKLGDVVEITMPALVFAGPHPIHLHGHTFAVVRSAGSSTYNYENPVRRDVVSIGDDPTDNVTIRFVADNAGPWFLHCHIDWHLDLGFAVVFAEGVNQTAAANPVPEAWNNLCPIYNSSNPSKLLMGTNAIGRLPAPLKA,4.166667,0.6197887930319512,s^(-1),wildtype,BRENDA, +train_WT_idx001067,train,kcat,esmc,5,WT,1067,1.1.1.184,Homo sapiens,adriamycin,COc1cccc(OC)c1O,MFPGARILATLTLALHLLHGAHAAIGPAGNMYIVNEDVSPDGFARSAVVARSVPATDPTPATASIPGVLVQGNKGDNFQLNVVNQLSDTTMLKTTSIHWHGFFQAGSSWADGPAFVTQCPVASGDSFLYNFNVPDQAGTFWYHSHLSTQYCDGLRGPFVVYDPSDPHLSLYDIDNADTVITLEDWYHIVAPQNAAIPTPDSTLINGKGRYAGGPTSPLAIINVESNKRYRFRLVSMSCDPNFTFSIDGHSLLVIEADAVNIVPITVDSIQIFAGQRYSFVLTANQAVDNYWIRANPNLGSTGFVGGINSAILRYAGATEDDPTTTSSTSTPLLETNLVPLENPGAPGPPVPGGADININLAMAFDFTTFELTINGVPFLPPTAPVLLQILSGASTAASLLPSGSIYELEANKVVEISMPALAVGGPHPFHLHGHTFDVIRSAGSTTYNFDTPARRDVVNTGTGANDNVTIRFVTDNPGPWFLHCHIDWHLEIGLAVVFAEDVTSISAPPAAWDDLCPIYNALSDNDKGGIVPS,1.666667,0.22184883647524403,s^(-1),wildtype,SABIO, +train_WT_idx001068,train,kcat,esmc,5,WT,1068,1.1.1.184,Caenorhabditis elegans,nadph,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MFPGARILATLTLALHLLHGAHAAIGPAGNMYIVNEDVSPDGFARSAVVARSVPATDPTPATASIPGVLVQGNKGDNFQLNVVNQLSDTTMLKTTSIHWHGFFQAGSSWADGPAFVTQCPVASGDSFLYNFNVPDQAGTFWYHSHLSTQYCDGLRGPFVVYDPSDPHLSLYDIDNADTVITLEDWYHIVAPQNAAIPTPDSTLINGKGRYAGGPTSPLAIINVESNKRYRFRLVSMSCDPNFTFSIDGHSLLVIEADAVNIVPITVDSIQIFAGQRYSFVLTANQAVDNYWIRANPNLGSTGFVGGINSAILRYAGATEDDPTTTSSTSTPLLETNLVPLENPGAPGPPVPGGADININLAMAFDFTTFELTINGVPFLPPTAPVLLQILSGASTAASLLPSGSIYELEANKVVEISMPALAVGGPHPFHLHGHTFDVIRSAGSTTYNFDTPARRDVVNTGTGANDNVTIRFVTDNPGPWFLHCHIDWHLEIGLAVVFAEDVTSISAPPAAWDDLCPIYNALSDNDKGGIVPS,383.3333,2.5835765478692103,s^(-1),wildtype,SABIO, +train_WT_idx001069,train,kcat,esmc,5,WT,1069,1.1.1.188,Bos taurus,nadph,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MGRLQRFSAFVPLTLSFISQASAAIGPVTDLTISDADISPDGFTRAAVVMNDQFPGPLIAGNKGDNFQINVIDNLSNSTMLTSTTIHWHGFFQKGTNWADGAAFVNQCPISAGNSFLYDFTATDQAGTFWYHSHLSTQYCDGLRGPMVVYDPDDPHASLYDVDDDSTVITLSDWYHTAARLGARFPAGADSTLINGLGRAAGGDADAALAVFNVTQGSRYRFRLVSLSCDPNFNFTIQDHNMTIIEVDGVNVEPVTVDSIQIFAGQRYSFVLTADQDIGNYWIQAVPNTGTVTTDGGVNSAILRYDTADPIEPDAADPTSSIPLVETDLVPLENLAAPGDPTVGGVDLAMNLEFDFNGTWFFINGEPFVPPSVPVLLQIMSGAQSAADLLPSGSVYTLPANSTIEISFPMNTTAAPGAPHPFHLHGHTFYVVRSAGSTEYNYVNPPQRDTVSTGTDGDNVTIRFTTNNPGPWFLHCHIDFHLDAGFAIVLSEDTPDAASANTPSSAWDDLCPTYNTDYPDGLGR,290.0,2.462397997898956,s^(-1),wildtype,SABIO, +train_WT_idx001072,train,kcat,esmc,5,WT,1072,1.1.1.188,Homo sapiens,"9,10-phenanthroquinone",O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12,MDRRGFNRRVLLGGAAAATSLSIAPEVAGAAPAAKGITARTAPAGGEVRHLKMYAEKLADGQMGYGFEKGKASVPGPLIEVNEGDTLHIEFTNTMDVRASLHVHGLDYEISSDGTAMNKSDVEPGGTRTYTWRTHKPGRRDDGTWRPGSAGYWHYHDHVVGTEHGTGGIRNGLYGPVIVRRKGDVLPDATHTIVFNDMTINNRKPHTGPDFEATVGDRVEIVMITHGEYYHTFHMHGHRWADNRTGILTGPDDPSRVIDNKITGPADSFGFQIIAGEGVGAGAWMYHCHVQSHSDMGMVGLFLVKKPDGTIPGYEPHEHGGATAKSGESGEPTGGAAAHEHEH,5.3,0.724275869600789,s^(-1),wildtype,SABIO, +train_WT_idx001077,train,kcat,esmc,5,WT,1077,1.1.1.193,Escherichia coli,nadph,O=O,MSRFQSLLTFINISLVAVAHAAVGPVADLTITDAAVSPDGFSRQAVVVNGVTPGPLVAGNIGDRFQLNVIDNLTNHTMLKSTSIHWHGFFQHGTNWADGPAFINQCPISPGHSFLYDFQVPDQAGTFWYHSHLSTQYCDGLRGPFVVYDPNDPHASRYDVDNDDTVITLADWYHTAAKLGPRFPGGADATLINGKGRAPSDSPAELSVIKVTKGKRYRFRLVSLSCNPNHTFSIDGHNLTIIEVDSVNSQPLEVDSIQIFAAQRYSFVLDANQAVDNYWIRANPNFGNVGFDGGINSAILRYDGAPAVEPTTNQTTSVKPLNEVDLHPLVSTPVPGSPSSGGVDKAINMAFNFNGSNFFINGASFVPPTVPVLLQILSGAQTAQDLLPSGSVYVLPSNASIEISFPATAAAPGAPHPFHLHGHTFAVVRSAGSTVYNYDNPIFRDVVSTGTPAAGDNVTIRFDTNNPGPWFLHCHIDFHLEGGFAVVMAEDTPDVKAVNPVPQAWSDLCPTYDALDPNDQ,455.4,2.658393026279124,s^(-1),wildtype,SABIO, +train_WT_idx001078,train,kcat,esmc,5,WT,1078,1.1.1.195,Oryza sativa,coniferaldehyde,COc1ccccc1O,MSRFQSLLTFINISLVAVAHAAVGPVADLTITDAAVSPDGFSRQAVVVNGVTPGPLVAGNIGDRFQLNVIDNLTNHTMLKSTSIHWHGFFQHGTNWADGPAFINQCPISPGHSFLYDFQVPDQAGTFWYHSHLSTQYCDGLRGPFVVYDPNDPHASRYDVDNDDTVITLADWYHTAAKLGPRFPGGADATLINGKGRAPSDSPAELSVIKVTKGKRYRFRLVSLSCNPNHTFSIDGHNLTIIEVDSVNSQPLEVDSIQIFAAQRYSFVLDANQAVDNYWIRANPNFGNVGFDGGINSAILRYDGAPAVEPTTNQTTSVKPLNEVDLHPLVSTPVPGSPSSGGVDKAINMAFNFNGSNFFINGASFVPPTVPVLLQILSGAQTAQDLLPSGSVYVLPSNASIEISFPATAAAPGAPHPFHLHGHTFAVVRSAGSTVYNYDNPIFRDVVSTGTPAAGDNVTIRFDTNNPGPWFLHCHIDFHLEGGFAVVMAEDTPDVKAVNPVPQAWSDLCPTYDALDPNDQ,423.5,2.626853414666726,s^(-1),wildtype,SABIO, +train_WT_idx001079,train,kcat,esmc,5,WT,1079,1.1.1.195,Oryza sativa,sinapoyl aldehyde,COc1cccc(OC)c1O,MQRRDFLKLTAAVSVASALPLWSRAVFAASRPALPIPTLLTADARNRIALTIQAGKTQFGALHATTWGYNGSLLGPALQLTQGKTITVDITNQLAEETTLHWHGLEVPGEVGGGPQGVIAPGATRTVSFTPTQRAATCWFHPHQHGTTGRQVAMGLAGLVLIEDEESGRLLLPKQWGIDDVPVIVQDKKFTAAGEIDYQLDVMSAAVGWFGDTLLTNGALYPEHAAPRGWLRLRLLNGCNARSLNFATSDKRPLYVVASDGGLLAEPVKVDELPVLMGERFEVLVDTSDGKPFDLVTLPVSQMGMAIAPFDKPQPVLRVQPLVIPASGKLLDTLATLPALPSLTGLTQRQLQLSMDPMLDRMGMQALMEKYGDQAMAGMDHGMMGHGGMGDMSNMHHGDMSDMSNMNHGAGRDHDMSSGKGFDFHNANRINGKAFDMNVPMFAAARGQYERWVISGKGDMMLHPFHIHGTQFRILSENGKPPAAHRSGWKDTVRVEGDVSEVLVKFDHPAPKEFAYMAHCHLLEHEDTGMMLGFTV,19445.0,4.288807947483479,s^(-1),wildtype,SABIO, +train_WT_idx001080,train,kcat,esmc,5,WT,1080,1.1.1.195,Populus tremuloides,sinapyl alcohol,[Cu+2],MQRRDFLKLTAAVSVASALPLWSRAVFAASRPALPIPTLLTADARNRIALTIQAGKTQFGALHATTWGYNGSLLGPALQLTQGKTITVDITNQLAEETTLHWHGLEVPGEVGGGPQGVIAPGATRTVSFTPTQRAATCWFHPHQHGTTGRQVAMGLAGLVLIEDEESGRLLLPKQWGIDDVPVIVQDKKFTAAGEIDYQLDVMSAAVGWFGDTLLTNGALYPEHAAPRGWLRLRLLNGCNARSLNFATSDKRPLYVVASDGGLLAEPVKVDELPVLMGERFEVLVDTSDGKPFDLVTLPVSQMGMAIAPFDKPQPVLRVQPLVIPASGKLLDTLATLPALPSLTGLTQRQLQLSMDPMLDRMGMQALMEKYGDQAMAGMDHGMMGHGGMGDMSNMHHGDMSDMSNMNHGAGRDHDMSSGKGFDFHNANRINGKAFDMNVPMFAAARGQYERWVISGKGDMMLHPFHIHGTQFRILSENGKPPAAHRSGWKDTVRVEGDVSEVLVKFDHPAPKEFAYMAHCHLLEHEDTGMMLGFTV,68409.0,4.835113241971748,s^(-1),wildtype,SABIO, +train_WT_idx001081,train,kcat,esmc,5,WT,1081,1.1.1.195,Arabidopsis thaliana,nadph,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MDRRSFNRRVLLGGATVATSLSLTSVPEVAGAAAPARTAPAGGEVRHLKLYIEKLADGQLGYGFEKGRATIPGPLIELNEGDTAHIEVENTLDVPASLHVHGLDYEITSDGTKLNRSDVEPGGTRTYTWRTHAPGRRADGTWRAGSAGYWHYHDHVVGTEHGTGGIRKGLYGPVVVRRKGDVLPDATHTIVFNDMLINNQPAHSGPNFEATVGDRVEFVMITHGEYYHTFHMHGHRWADNRTGLLTGPDDPSQVIDNKIVGPADSFGFQVIAGEGVGAGAWMYHCHVQSHSDMGMVGLFLVKKKDGTIPGHEH,8.0,0.9030899869919435,s^(-1),wildtype,SABIO, +train_WT_idx001082,train,kcat,esmc,5,WT,1082,1.1.1.195,Arabidopsis thaliana,nadph,COc1cccc(OC)c1O,MDRRSFNRRVLLGGATVATSLSLTSVPEVAGAAAPARTAPAGGEVRHLKLYIEKLADGQLGYGFEKGRATIPGPLIELNEGDTAHIEVENTLDVPASLHVHGLDYEITSDGTKLNRSDVEPGGTRTYTWRTHAPGRRADGTWRAGSAGYWHYHDHVVGTEHGTGGIRKGLYGPVVVRRKGDVLPDATHTIVFNDMLINNQPAHSGPNFEATVGDRVEFVMITHGEYYHTFHMHGHRWADNRTGLLTGPDDPSQVIDNKIVGPADSFGFQVIAGEGVGAGAWMYHCHVQSHSDMGMVGLFLVKKKDGTIPGHEH,18.15,1.2588766293721314,s^(-1),wildtype,SABIO, +train_WT_idx001083,train,kcat,esmc,5,WT,1083,1.1.1.195,Arabidopsis thaliana,5-hydroxyconiferaldehyde,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MTSSFSRRQFLLGGLVLAGTGAVAACTSDPGPAASAPGPSLRPTPTPTALGEPTVRRTLTARPLSLDIGGIEAKTWGYVSDTGDAAIEATAGDVLQVDITNELPESTSIHWHGIALHNAADGVPGMTQDPIEPGESFSYVFEVPHGGTYFYHSHTGLQLDRGLHAPLIIRDPQDAEDQDVEWTIVLDDWVDGIQGTPDDELDKLTGMGSGDHNGRMGMGGHGQMMHGTPDRVLGGDVGDVMYPHYLINGRIPRAHRTFEARPGDKARLRFINSGGDTIFKVALGGHRMTVTHTDGFPVQPWETESIYLSMGERVDVEVILGDGIFPLTALAVGKDDRAFAVIRTAGGQAPRPDVDFPELSSTGLLLSSLKPADRALLPEGTPDREVSIDLGGQMMPYEWSILTDGQSSSATVQEGQRLRMVMRNRTMMPHPMHIHGHTWALPGSGGLRKDTVLLRHGETMIADLIADNPGEWAFHCHNAYHMETGMVSSLRYE,1.606667,0.2059258736217674,s^(-1),wildtype,SABIO, +train_WT_idx001084,train,kcat,esmc,5,WT,1084,1.1.1.195,Arabidopsis thaliana,4-hydroxycinnamyl aldehyde,[Cu+2],MNRRDFLVTTSAATLFPRIALASAPVELVAQPVNAQILPEGEPATPMLGFNGGTPGPVLRARQGEVFDIRFQNQIGEGSAVHWHGLRIDNAMDGVPGMTQDVVEAGGEFEYSFRAPDAGTFWYHSHNRSWEQVAKGLYGPLIVEEPTPPDVDHDLIIMIDDWRITENGVLADGFENMRDQAHQGRLGNFARALVEPVTPVRRGDRVRLRLINVATDRIFPVELEGVEGKVVALDGMPIVDPQEFSGLILAPAQRADIIADVITDAPIGFVFPTRDGPYLLGEIPVKGANTTRQPSEIPALPPNEVTSPDMGSAVSLTLTMEGGAMSRRMMQGMMGGDIWAFNGQSGLTDTPLHSFERGQTARIRLVNDTRFPHGIHLHGHHFFEVGADGNLGALRDTTLVDAGETRDIVCVFDNPGNWLLHCHMLGHQAAGMKTWVEVA,5.390000000000001,0.7315887651867388,s^(-1),wildtype,SABIO, +train_WT_idx001085,train,kcat,esmc,5,WT,1085,1.1.1.195,Arabidopsis thaliana,caffeic aldehyde,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MNTDRRTLLKLTAGLLLSPLARGQASFPEPPVLKSREGLLEVRLKAAPTPVTVAGREARLWTYGGSFPGPTLRVRPGDTVRLELENLLPESTNLHWHGLPISPKVDDPFLEIPPRETWSYVFTVPQDLAGTFWYHPHLHGRVAPQLFAGLAGAIVVESPVDGIPELREAEEHLLVLKDLELASGRPAAHTPMDWINGKEGNLLLVNGASRPTLRASKATLRLRLLNASNARYYRLQLEGHPLYLIASDGGFLEEPYEVPELLLAPGERAEVLVRFQKEGAFRLLALPYDRGVHMMGGMEHMGHGGMAMGTSQRPQTLLTLVAPPRPKPLPLPKALAKLPALSPNQARVTRRITFTEDMMAGRFFINGKTFDHRRVDFRGRVGDLEVWELENQGDMDHPFHLHTHPFQVLSVNGKAFPYRALKDVVNLKAKEVVRLLVPLKDLPGKTVFHCHIVEHEDRGMMGVLEVG,1.001,0.00043407747931859284,s^(-1),wildtype,SABIO, +train_WT_idx001086,train,kcat,esmc,5,WT,1086,1.1.1.195,Arabidopsis thaliana,coniferaldehyde,COc1ccccc1O,MNTDRRTLLKLTAGLLLSPLARGQASFPEPPVLKSREGLLEVRLKAAPTPVTVAGREARLWTYGGSFPGPTLRVRPGDTVRLELENLLPESTNLHWHGLPISPKVDDPFLEIPPRETWSYVFTVPQDLAGTFWYHPHLHGRVAPQLFAGLAGAIVVESPVDGIPELREAEEHLLVLKDLELASGRPAAHTPMDWINGKEGNLLLVNGASRPTLRASKATLRLRLLNASNARYYRLQLEGHPLYLIASDGGFLEEPYEVPELLLAPGERAEVLVRFQKEGAFRLLALPYDRGVHMMGGMEHMGHGGMAMGTSQRPQTLLTLVAPPRPKPLPLPKALAKLPALSPNQARVTRRITFTEDMMAGRFFINGKTFDHRRVDFRGRVGDLEVWELENQGDMDHPFHLHTHPFQVLSVNGKAFPYRALKDVVNLKAKEVVRLLVPLKDLPGKTVFHCHIVEHEDRGMMGVLEVG,4.345,0.6379897807846853,s^(-1),wildtype,SABIO, +train_WT_idx001088,train,kcat,esmc,5,WT,1088,1.1.1.195,Arabidopsis thaliana,nadph,COc1cccc(OC)c1O,MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGEFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTEAPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDPHK,0.87,-0.060480747381381476,s^(-1),wildtype,SABIO, +train_WT_idx001090,train,kcat,esmc,5,WT,1090,1.1.1.195,Arabidopsis thaliana,caffeic aldehyde,Nc1cccc2cccc(N)c12,MSGARLSRRRFMKMGAIGAGGLLLACCGTCCGVARLADRFFDVGLTGTRLQSRIPLPREFENPLPIPPVLRPVRRDSDTDYYRVVQMPASVEILPGSRTEIWGYNGMFPGPTIRATSGRKVVVTHQNRLPIPTVVHLHGGKTPPEHDGYPTDLVLPSGQSHIHQLEGHSLRVIGHGEYSYEYPNQQPAATLWYHDHRMDFTGPQVYRGLAGFYLLTDDQERSLPLPSEDRDIPLMICDRSFDEDGSLMYPSVDPSLMGQPGVVNEYMDGVLGDVILVNGVPWPYMNVSRVRYRFRVLNASNARRYRLVLDPPPPEGYSFTQIGSDVGLLESPVRLHKLEIAPAERYDLIVDFSAYQSGDVITLRNELGNGKTALVMQFRVSGKADEYSQIPSRLSEIERLAASDALVRRRFVFARGVARNSSHTSVAPVAMWTINGQPFDPMRIDADVELGATEIWRITTNVHHPVHLHLAHFQVLSRNGGPPGPYDAGWKDTVDMGQGDTVEILARFDGYKGKYVFHCHNLEHEDMAMMGNIRVS,0.295,-0.530177984021837,s^(-1),wildtype,SABIO, +train_WT_idx001091,train,kcat,esmc,5,WT,1091,1.1.1.195,Arabidopsis thaliana,coniferaldehyde,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MAKFQSLLTFITLSLVASVYASIGPVADLTISNGAVSPDGFSRQAILVNDVFPSPLITGNKGDRFQLNVIDNMTNHTMLKSTSIHWHGFFQHGTNWADGPAFVNQCPISTGHAFLYDFQVPDQAGTFWYHSHLSTQYCDGLRGPIVVYDPQDPHKSLYDVDDDSTVITLADWYHLAAKVGPAVPTADATLINGLGRSISTLNADLAVITVTKGKRYRFRLVSLSCDPNHTFSIDGHSLTVIEADSVNLKPQTVDSIQIFAAQRYSFVLNADQDVDNYWIRALPNSGTRNFDGGVNSAILRYDGAAPVEPTTTQTPSTQPLVESALTTLEGTAAPGNPTPGGVDLALNMAFGFAGGRFTINGASFTPPTVPVLLQILSGAQSAQDLLPSGSVYSLPANADIEISLPATSAAPGFPHPFHLHGHTFAVVRSAGSSTYNYANPVYRDVVSTGSPGDNVTIRFRTDNPGPWFLHCHIDFHLEAGFAVVMAEDIPDVAATNPVPQAWSDLCPTYDALSPDDQ,30.0,1.4771212547196624,s^(-1),wildtype,SABIO, +train_WT_idx001092,train,kcat,esmc,5,WT,1092,1.1.1.195,Arabidopsis thaliana,nadph,COc1ccccc1O,MAKFQSLLTFITLSLVASVYASIGPVADLTISNGAVSPDGFSRQAILVNDVFPSPLITGNKGDRFQLNVIDNMTNHTMLKSTSIHWHGFFQHGTNWADGPAFVNQCPISTGHAFLYDFQVPDQAGTFWYHSHLSTQYCDGLRGPIVVYDPQDPHKSLYDVDDDSTVITLADWYHLAAKVGPAVPTADATLINGLGRSISTLNADLAVITVTKGKRYRFRLVSLSCDPNHTFSIDGHSLTVIEADSVNLKPQTVDSIQIFAAQRYSFVLNADQDVDNYWIRALPNSGTRNFDGGVNSAILRYDGAAPVEPTTTQTPSTQPLVESALTTLEGTAAPGNPTPGGVDLALNMAFGFAGGRFTINGASFTPPTVPVLLQILSGAQSAQDLLPSGSVYSLPANADIEISLPATSAAPGFPHPFHLHGHTFAVVRSAGSSTYNYANPVYRDVVSTGSPGDNVTIRFRTDNPGPWFLHCHIDFHLEAGFAVVMAEDIPDVAATNPVPQAWSDLCPTYDALSPDDQ,38.33333,1.58357654786921,s^(-1),wildtype,SABIO, +train_WT_idx001093,train,kcat,esmc,5,WT,1093,1.1.1.2,Sus scrofa,pyridine-4-aldehyde,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MAKFQSLLTFITLSLVASVYASIGPVADLTISNGAVSPDGFSRQAILVNDVFPSPLITGNKGDRFQLNVIDNMTNHTMLKSTSIHWHGFFQHGTNWADGPAFVNQCPISTGHAFLYDFQVPDQAGTFWYHSHLSTQYCDGLRGPIVVYDPQDPHKSLYDVDDDSTVITLADWYHLAAKVGPAVPTADATLINGLGRSISTLNADLAVITVTKGKRYRFRLVSLSCDPNHTFSIDGHSLTVIEADSVNLKPQTVDSIQIFAAQRYSFVLNADQDVDNYWIRALPNSGTRNFDGGVNSAILRYDGAAPVEPTTTQTPSTQPLVESALTTLEGTAAPGNPTPGGVDLALNMAFGFAGGRFTINGASFTPPTVPVLLQILSGAQSAQDLLPSGSVYSLPANADIEISLPATSAAPGFPHPFHLHGHTFAVVRSAGSSTYNYANPVYRDVVSTGSPGDNVTIRFRTDNPGPWFLHCHIDFHLEAGFAVVMAEDIPDVAATNPVPQAWSDLCPTYDALSPDDQ,55.83333,1.746893530725172,s^(-1),wildtype,SABIO, +train_WT_idx001094,train,kcat,esmc,5,WT,1094,1.1.1.2,Sus scrofa,nadph,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MKLTRRNTIKLLGAGLGSALVGAHWPGLAQGTLAFPEPKLLPLRRLESGLVEASLAARESNLSIGGKPVTLLTYGGMPGPTLRLREGETVRLQFTNHLTQVTNLHLHGLHVSPEVDDPLAQIQPGQSRMYEFTVPKGSAGTYWYHPHIHGRVAEQLYAGLLGLIVVEGPVDAIPELREAEEHVLVLKDFAFSGSRIAPFTPMDWMNGKEGDLLTVNAVIRPTLRAQRGTLRLRILNASNARYYRLALENHPLYLIATDGGFVEKPVELRELLLAPGERAEVLIRLTQAGSFRLQALPYDRGAMMMHGGGMGMMNHQGMGGMSHGGEQSTLAMQGMMMGMGPSRLETLLTIVAPPNPKPLPLPTSLATVERLDLTKVAATRRFELGERMMQAEFFINGRMFDPGRVDVRARRGTLEVWELINKTDMDHPFHLHTYPFQVLSINGRPQPYRAWKDTVNLKKNDVVRIAIPFRDFIGTTVYHCHIVEHEDRGMMGVLQVEAE,5.416667,0.7337321373210443,s^(-1),wildtype,SABIO, +train_WT_idx001095,train,kcat,esmc,5,WT,1095,1.1.1.2,Sus scrofa,nadph,COc1cccc(OC)c1O,MKLTRRNTIKLLGAGLGSALVGAHWPGLAQGTLAFPEPKLLPLRRLESGLVEASLAARESNLSIGGKPVTLLTYGGMPGPTLRLREGETVRLQFTNHLTQVTNLHLHGLHVSPEVDDPLAQIQPGQSRMYEFTVPKGSAGTYWYHPHIHGRVAEQLYAGLLGLIVVEGPVDAIPELREAEEHVLVLKDFAFSGSRIAPFTPMDWMNGKEGDLLTVNAVIRPTLRAQRGTLRLRILNASNARYYRLALENHPLYLIATDGGFVEKPVELRELLLAPGERAEVLIRLTQAGSFRLQALPYDRGAMMMHGGGMGMMNHQGMGGMSHGGEQSTLAMQGMMMGMGPSRLETLLTIVAPPNPKPLPLPTSLATVERLDLTKVAATRRFELGERMMQAEFFINGRMFDPGRVDVRARRGTLEVWELINKTDMDHPFHLHTYPFQVLSINGRPQPYRAWKDTVNLKKNDVVRIAIPFRDFIGTTVYHCHIVEHEDRGMMGVLQVEAE,1.916667,0.2825466654994366,s^(-1),wildtype,SABIO, +train_WT_idx001096,train,kcat,esmc,5,WT,1096,1.1.1.2,Sus scrofa,nadph,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MQRRDFLKLTAAVGMASALPLWSRAVFAASRPALPIPSLLAADARNRIALRIQAGKTRFGALNATTWGYNGSLLGPALQLTQGKTVTVDITNQLAEETTLHRHGLEVPGEVDGGPQGVIAPGATRTVSFTPTQRAATCWFHPHQHGSTGRQVAMGLAGLVLIEDEESGRLLLPKQWGIDDVPVIVQDKKFTAAGEIDYQLDVMSAAVGWFGDTLLTNGALYPEHAAPRGWLRLRLLNGCNARSLNFATSDKRPLYVVASDGGLLAEPVKVDELPVLMGERFEVLVDTSDGKPFDLVTLPVSQMGMAVAPFDKPQPVLRVQPLVIPASGKLLDTLAALPALPSLTGLTQRQLQLSMDPMLDRMGLQALMEKYGDQAMAGMDHGMMGHGDMSDMGNMHHGDMSMNHGSGMEHGMSSGKGFDFHNANRINGKAFDMNEPMFAAARGQYERWVISGKGDMMLHPFHIHGTQFRILSENGKPPAAHRRGWKDTVRVEGDVSEVLVKFDHPAPKEFAYMAHCHLLEHEDTGMMLGFTV,300.0,2.4771212547196626,s^(-1),wildtype,SABIO, +train_WT_idx001098,train,kcat,esmc,5,WT,1098,1.1.1.2,Sus scrofa,nadph,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MKLEKFVDRLPIPQVLQPQSKSKEMTYYEVTMKEFQQQLHRDLPPTRLFGYNGVYPGPTFEVQKHEKVAVKWLNKLPDRHFLPVDHTLHDDGHHEHEVKTVVHLHGGCTPADSDGYPEAWYTKDFHAKGPFFEREVYEYPNEQDATALWYHDHAMAITRLNVYAGLVGLYFIRDREERSLNLPKGEYEIPLLIQDKSFHEDGSLFYPRQPDNPSPDLPDPSIVPAFCGDTILVNGKVWPFAELEPRKYRFRILNASNTRIFELYFDHDITCHQIGTDGGLLQHPVKVNELVIAPAERCDIIVDFSRAEGKTVTLKKRIGCGGQDADPDTDADIMQFRISKPLKQKDTSSLPRILRKRPFYRRHKINALRNLSLGAAVDQYGRPVLLLNNTKWHEPVTETPALGSTEIWSIINAGRAIHPIHLHLVQFMILDHRPFDIERYQENGELVFTGPAVPPAPNEKGLKDTVKVPPGSVTRIIATFAPYSGRYVWHCHILEHEDYDMMRPLEVTDVRHQ,83.0,1.919078092376074,s^(-1),wildtype,SABIO, +train_WT_idx001100,train,kcat,esmc,5,WT,1100,1.1.1.2,Sus scrofa,nadph,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MTGITRRRLLSLGAGAAFLTAIRPFDSIAQDAHMGHGAASSATATAGRPLPLPPLIEPDASGVVELKVQTGRHSFEEGSEAASAGINGAYLGPLVRLKNGETVTLSVENGMDEETTLHWHGLFVPSALDGGPHNLIAAGAEWKPKVTVNQPASFNWFHPHLHGNTARQAHMGIAGLMVVTDGKDAERGLPEDYGVDDIPLVLQDRRVIEGDKVYQPDIMDLMHGFRGDKLIVNGVVSPEARVPASIVRLRILNGANARNFHIRLSDNRPLLVIASDGGFIGKPEAVERLTISPGERYEVLVDFSKGEAADLLTYGDDSGGDDLHLMRFVVDSTLRGKITAVPDRLDGPDAADEKLSVKRRSFFFDERMAENMKLMMAKPSADPHAGHNMGNMDMSSMSSAMDHDMHGARTSADAGPALEALTSGVEMAIAGKPFDMDRIDVEAKLGSWEIWDLTTKEMPHPFHIHGASFRILSLNGKAPPAHQSGWKDTALIDGKAEILVHFDREGAKSHPFMFHCHVLEHEDVGMMAQFVTV,2.4,0.38021124171160603,s^(-1),wildtype,SABIO, +train_WT_idx001101,train,kcat,esmc,5,WT,1101,1.1.1.2,Sus scrofa,nadph,N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O,YWHYHDHVVGTEHGTGGIHKGLYGPLIVRRKGDVLPDATHTIVFNDMIINNKPPHTSPNFEATVGDRVEFVMITHGEYYHTFHMHGHRWADNRTGMLTGPDDPSQVIDNKIIGPADSFGFQIIAGEHVGAGAWMYHCHVQSH,3.47,0.5403294747908738,s^(-1),wildtype,SABIO, +train_WT_idx001102,train,kcat,esmc,5,WT,1102,1.1.1.2,Sus scrofa,4-carboxybenzaldehyde,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,YWHYHDHVVGTEHGTGGIHKGLYGPLIVRRKGDVLPDATHTIVFNDMIINNKPPHTSPNFEATVGDRVEFVMITHGEYYHTFHMHGHRWADNRTGMLTGPDDPSQVIDNKIIGPADSFGFQIIAGEHVGAGAWMYHCHVQSH,8.45,0.9268567089496923,s^(-1),wildtype,SABIO, +train_WT_idx001103,train,kcat,esmc,5,WT,1103,1.1.1.2,Sus scrofa,d-glyceraldehyde,COc1cccc(OC)c1O,MTGITRRRLLSLGAGAAFLTAIRPFDSIAQDAHMGHGAASSATATAGRPLPLPPLIEPDASGVVKLKVQTGRHSFEEGSEAASAGINGAYLGPLVRLKNGETVTLSVENGMDEETTLHWHGLFVPSVLDGGPHNLIEAGAEWKPKVTVNQPASFNWFHPHLHGNTARQAHMGIAGLMVVTDGKDAERGLPEDYGVDDIPLVLQDRRVIEGDKVYQPDIMDLMHGFRGDKLIVNGVVSPEARVPVSIVRLRILNGANARNFHVRLSDNRPLLVIASDGGFIGKPEAVERLTISPGERYEVLVDFSKGEAADLLTYGDDSGGDDLHLMRFVVDSTLRGKITAVPDRLDGPDAADEKLSVKRRSFFFDERMAENMKLMMAKPPVDPHAGHNMGNMDMSSMSGAMDHDMHGARTSADAGPALEALTSGVEMAIAGKPFDMDRIDVEAKLGSWEIWDLTTKEMPHPFHIHGASFRILSLNGKAPPAHQSGWKDTALINGKAEILVHFDREGAKSHPFMFHCHVLEHEDVGMMAQFVTV,0.9,-0.045757490560675115,s^(-1),wildtype,SABIO, +train_WT_idx001104,train,kcat,esmc,5,WT,1104,1.1.1.2,Sus scrofa,d-glucuronate,[Cu+2],MTGITRRRLLSLGAGAAFLTAIRPFDSIAQDAHMGHGAASSATATAGRPLPLPPLIEPDASGVVKLKVQTGRHSFEEGSEAASAGINGAYLGPLVRLKNGETVTLSVENGMDEETTLHWHGLFVPSVLDGGPHNLIEAGAEWKPKVTVNQPASFNWFHPHLHGNTARQAHMGIAGLMVVTDGKDAERGLPEDYGVDDIPLVLQDRRVIEGDKVYQPDIMDLMHGFRGDKLIVNGVVSPEARVPVSIVRLRILNGANARNFHVRLSDNRPLLVIASDGGFIGKPEAVERLTISPGERYEVLVDFSKGEAADLLTYGDDSGGDDLHLMRFVVDSTLRGKITAVPDRLDGPDAADEKLSVKRRSFFFDERMAENMKLMMAKPPVDPHAGHNMGNMDMSSMSGAMDHDMHGARTSADAGPALEALTSGVEMAIAGKPFDMDRIDVEAKLGSWEIWDLTTKEMPHPFHIHGASFRILSLNGKAPPAHQSGWKDTALINGKAEILVHFDREGAKSHPFMFHCHVLEHEDVGMMAQFVTV,0.46,-0.3372421683184259,s^(-1),wildtype,SABIO, +train_WT_idx001105,train,kcat,esmc,5,WT,1105,1.1.1.2,Sus scrofa,nadp+,[Cu+2],MQRRDFLKYSVALGVASALPLWSRAVFAAERPTLPIPDLLTTDARNRIQLTIGAGQSTFGGKTATTWGYNGNLLGPAVKLQRGKAVTVDIYNQLTEETTLHWHGLEVPGEVDGGPQGIIPPGGKRSVTLNVDQPAATCWFHPHQHGKTGRQVAMGLAGLVVIEDDEILKLMLPKQWGIDDVPVIVQDKKFSADGQIDYQLDVMTAAVGWFGDTLLTNGAIYPQHAAPRGWLRLRLLNGCNARSLNFATSDNRPLYVIASDGGLLPEPVKVSELPVLMGERFEVLVEVNDNKPFDLVTLPVSQMGMAIAPFDKPHPVMRIQPIAISASGALPDTLSSLPALPSLEGLTVRKLQLSMDPMLDMMGMQMLMEKYGDQAMAGMDHSQMMGHMGHGNMNHMNHGGKFDFHHANKINGQAFDMNKPMFAAAKGQYERWVISGVGDMMLHPFHIHGTQFRILSENGKPPAAHRAGWKDTVKVEGNVSEVLVKFNHDAPKEHAYMAHCHLLEHEDTGMMLGFTV,4.3,0.6334684555795865,s^(-1),wildtype,SABIO, +train_WT_idx001106,train,kcat,esmc,5,WT,1106,1.1.1.2,Sus scrofa,nadp+,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MQSKTTRRSFVKGLAATGLLGGLGMWRAPVWAVTSPGQPNVLTGTDFDLYIGELPVNITGTVRTAMAINGSIPGPILRWREGDTVTLRVRNRLQQDTSIHWHGIILPANMDGVPGLSFHGIAPDGMYEYKFKVQQNGTYWYHSHSGFQEQVGVYGALVIDAKEPEPFTYDRDYVVMLSDWTDEDPARVLSKLKKQSDYYNYHKRTVGDFVNDVSEMGWSAAVADRKMWAEMKMSPTDLADVSGYTYTYLMNGQAPDGNWTGVFKPGEKIRLRFINGSAMTYFDVRIPGLKMTVVAADGQHVKRVAVDEFRIAVAETYDVIVEPEDEQAYTIFAQSMDRTGYSRGTLAVREGMQAAVPAVDPRPLISMSDMGMDHGSMAGMDHGNMAGMDHSKMAGMDHGNMAGMDHSKMAGMDHGNMTGMDHSKMAGMDHGSMAGMDHSKMAEMDHGGMAGMDHSKMAGMDQGGMADMDHSKMAGMDQGGMADMDHSSMEGMGGAMQSHPASETNNPLVDMQTMSPTPKLDDPGIGLRNNGRRVLTYADLRSTFIDPDGREPGRTIELHLTGHMEKFAWSFDGVKFSDAEPLRLKYGERLRITLVNDTMMTHPIHLHGMWSDLEDEDGNFMVRKHTIDMPPGSKRSYRVTADALGRWAYHCHLLFHMEMGMFREVRVDE,2.4,0.38021124171160603,s^(-1),wildtype,SABIO, +train_WT_idx001107,train,kcat,esmc,5,WT,1107,1.1.1.2,Homo sapiens,glyceraldehyde,COc1cccc(OC)c1O,MQSKTTRRSFVKGLAATGLLGGLGMWRAPVWAVTSPGQPNVLTGTDFDLYIGELPVNITGTVRTAMAINGSIPGPILRWREGDTVTLRVRNRLQQDTSIHWHGIILPANMDGVPGLSFHGIAPDGMYEYKFKVQQNGTYWYHSHSGFQEQVGVYGALVIDAKEPEPFTYDRDYVVMLSDWTDEDPARVLSKLKKQSDYYNYHKRTVGDFVNDVSEMGWSAAVADRKMWAEMKMSPTDLADVSGYTYTYLMNGQAPDGNWTGVFKPGEKIRLRFINGSAMTYFDVRIPGLKMTVVAADGQHVKRVAVDEFRIAVAETYDVIVEPEDEQAYTIFAQSMDRTGYSRGTLAVREGMQAAVPAVDPRPLISMSDMGMDHGSMAGMDHGNMAGMDHSKMAGMDHGNMAGMDHSKMAGMDHGNMTGMDHSKMAGMDHGSMAGMDHSKMAEMDHGGMAGMDHSKMAGMDQGGMADMDHSKMAGMDQGGMADMDHSSMEGMGGAMQSHPASETNNPLVDMQTMSPTPKLDDPGIGLRNNGRRVLTYADLRSTFIDPDGREPGRTIELHLTGHMEKFAWSFDGVKFSDAEPLRLKYGERLRITLVNDTMMTHPIHLHGMWSDLEDEDGNFMVRKHTIDMPPGSKRSYRVTADALGRWAYHCHLLFHMEMGMFREVRVDE,3.97,0.5987905067631151,s^(-1),wildtype,SABIO, +train_WT_idx001108,train,kcat,esmc,5,WT,1108,1.1.1.2,Homo sapiens,glyceraldehyde,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MQSKTTRRSFVKGLAATGLLGGLGMWRAPVWAVTSPGQPNVLTGTDFDLYIGELPVNITGTVRTAMAINGSIPGPILRWREGDTVTLRVRNRLQQDTSIHWHGIILPANMDGVPGLSFHGIAPDGMYEYKFKVQQNGTYWYHSHSGFQEQVGVYGALVIDAKEPEPFTYDRDYVVMLSDWTDEDPARVLSKLKKQSDYYNYHKRTVGDFVNDVSEMGWSAAVADRKMWAEMKMSPTDLADVSGYTYTYLMNGQAPDGNWTGVFKPGEKIRLRFINGSAMTYFDVRIPGLKMTVVAADGQHVKRVAVDEFRIAVAETYDVIVEPEDEQAYTIFAQSMDRTGYSRGTLAVREGMQAAVPAVDPRPLISMSDMGMDHGSMAGMDHGNMAGMDHSKMAGMDHGNMAGMDHSKMAGMDHGNMTGMDHSKMAGMDHGSMAGMDHSKMAEMDHGGMAGMDHSKMAGMDQGGMADMDHSKMAGMDQGGMADMDHSSMEGMGGAMQSHPASETNNPLVDMQTMSPTPKLDDPGIGLRNNGRRVLTYADLRSTFIDPDGREPGRTIELHLTGHMEKFAWSFDGVKFSDAEPLRLKYGERLRITLVNDTMMTHPIHLHGMWSDLEDEDGNFMVRKHTIDMPPGSKRSYRVTADALGRWAYHCHLLFHMEMGMFREVRVDE,1.28,0.10720996964786839,s^(-1),wildtype,SABIO, +train_WT_idx001109,train,kcat,esmc,5,WT,1109,1.1.1.2,Homo sapiens,glyceraldehyde,[Cu+2],MPRPSSFHSPSRRTFVKALAAGGVLAGFGLWRNPVWAVSSPGQPEVLAGSDFDLCIQQLPVNFSGRPRKAMAINGSLPGPLLRWREGDRVTVRVRNRLDQPSSIHWHGIILPADMDGVPGLSFEGIEPGGLYRYSFPVKQHGTYWYHSHSGLQEQLGVYGPLVIDAREPEPFSYERDYVVLLSDWSDEEPGQILRTLKKQSDYYNQHKRTLGDFIEDVGRDGWAATLAERSMWAQMNMTPTDLADVSGATYTFLLNGQAPGQPWCGLFRPGERLRLRVINASAMSYFDLRIPGVQMTVVAADGQHVVPVTVDELRIAVAETFDVLVQPGAGAHALFAQAMDRSGYALGTLASAPGLVAEAPAMDPRPLLGMTDMAMGAMDHGAMPGMDHGAMDHGAMNATISHPTSETNNPLVDMQAVNPMPRLDDPGIGLRDNGRRVLRYADLKSTFADPDGREPSRTLTLHLTGHMEKFAWSFDGIPFAEAEPLRLRYGERLRIELVNDSMMAHPIHLHGLWSDLEDEHGRFQVRKHTIDMPPGTRRSYRVTADALGRWAYHCHLLYHMESGMFREVRVEEERHHEA,2.2,0.3424226808222063,s^(-1),wildtype,SABIO, +train_WT_idx001110,train,kcat,esmc,5,WT,1110,1.1.1.2,Homo sapiens,glyceraldehyde,COc1cccc(OC)c1O,MTNLAPLTWQDCVQPDWQVSPRVRALITTRDGGVSEGPYGRWQGAEALPGGMNLGLHTGDDPAHVAGNRARLLALAGQSSAAWLEQVHGAQIVRADEVIAAAPAALAPVQADASVTDRAGAVCVVMVADCLPVLLCDTQGRAVGAAHAGWRGLAAGIVEQTAARVAALAGGATDALHAYLGPATGPRAFEVGADVRDAFLDTAPQSEHDETRLAFVAIDGAPGKFLADLYALARLRLARAGVAHVSGGTACTVTEQARFYSYRRDRVTGRMAAAIWLAG,1162.22,3.065288344700158,s^(-1),wildtype,SABIO, +train_WT_idx001111,train,kcat,esmc,5,WT,1111,1.1.1.2,Homo sapiens,glyceraldehyde,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MYWRFQMTKAKTMMPLSVSRRRFVQGLAVGGLLATFPHIVRAGSAFKDNAFTGYATELSGNVIDLTIGEALVNFTGVVRKATTINGSIPAPTLRLREGDDVTIRVTNTLSVPSSIHWHGIILPYQMDGVPGMSFRGIMPGETFVYRFTLKQSGTYWYHSHSGFQEMTGMYGALIIEPKAQDVIAADREYVVQLSDWTDEDPHTAFRKLKVQSDLYNFNQPTVQDMLRDITDRGLDAALAKRQMWQQMRMNPTDLADISAATFTYLINGSSPLANWRGLFKRGERVRLRFINGSSNSFFDVRIPELKMTVVQADGQNVHSVTVDEFRFGPGETYDVVVSPQMMPTPFLPRAWTAVAMPAVPWPWPRACMHRCLRWIRWNGCRWLTCWAICTMAQATATATATARWRTAMARKIIASMVLWLSITVSMARAVPYAKASSTVRHASTEYGPSVDMRVDMPRTNLDDPGIGLRNTGRRALTLADLHSLDGIIEPGGPEAEIELHLTGNMERYTWSFDGLEFSKSTPVHMKHNQRIRVILQNDTMMTHPMHLHGMWSDLESDNGAVQVRRHTIPVQPAQRISFLTTPHDVGRWAWHCHLLFHMDAGMFREVVVS,9.58,0.9813655090785445,s^(-1),wildtype,SABIO, +train_WT_idx001112,train,kcat,esmc,5,WT,1112,1.1.1.2,Homo sapiens,glyceraldehyde,Oc1ccccc1O,MYWRFQMTKAKTMMPLSVSRRRFVQGLAVGGLLATFPHIVRAGSAFKDNAFTGYATELSGNVIDLTIGEALVNFTGVVRKATTINGSIPAPTLRLREGDDVTIRVTNTLSVPSSIHWHGIILPYQMDGVPGMSFRGIMPGETFVYRFTLKQSGTYWYHSHSGFQEMTGMYGALIIEPKAQDVIAADREYVVQLSDWTDEDPHTAFRKLKVQSDLYNFNQPTVQDMLRDITDRGLDAALAKRQMWQQMRMNPTDLADISAATFTYLINGSSPLANWRGLFKRGERVRLRFINGSSNSFFDVRIPELKMTVVQADGQNVHSVTVDEFRFGPGETYDVVVSPQMMPTPFLPRAWTAVAMPAVPWPWPRACMHRCLRWIRWNGCRWLTCWAICTMAQATATATATARWRTAMARKIIASMVLWLSITVSMARAVPYAKASSTVRHASTEYGPSVDMRVDMPRTNLDDPGIGLRNTGRRALTLADLHSLDGIIEPGGPEAEIELHLTGNMERYTWSFDGLEFSKSTPVHMKHNQRIRVILQNDTMMTHPMHLHGMWSDLESDNGAVQVRRHTIPVQPAQRISFLTTPHDVGRWAWHCHLLFHMDAGMFREVVVS,28.47,1.454387467146955,s^(-1),wildtype,SABIO, +train_WT_idx001113,train,kcat,esmc,5,WT,1113,1.1.1.2,Homo sapiens,glyceraldehyde,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MPDIFQQEARGWLRCGAPPFAGAVAGLTTKHGGESKGPFASLNMGLHVGDDRTDVVNNRRRLAEWLAFPLERWVCCEQVHGADIQKVTKSDRGNGAQDFATAVLGVDGLYTDEAGVLLALCFADCVPIYFVAPSAGLVGLAHAGWRGTAGGIAGHMVRLWQTREHIAPSDIYVAIGPAIGPCCYTVDDRVVDSLRPTLPPESPLPWRETSPGQYALDLKEANRLQLLAAGVPNSHIYVSERCTSCEEALFFSHRRDRGTTGRMLAFIGRREEWT,0.3,-0.5228787452803376,s^(-1),wildtype,SABIO, +train_WT_idx001114,train,kcat,esmc,5,WT,1114,1.1.1.2,Homo sapiens,glyceraldehyde,COc1cccc(OC)c1O,MPDIFQQEARGWLRCGAPPFAGAVAGLTTKHGGESKGPFASLNMGLHVGDDRTDVVNNRRRLAEWLAFPLERWVCCEQVHGADIQKVTKSDRGNGAQDFATAVLGVDGLYTDEAGVLLALCFADCVPIYFVAPSAGLVGLAHAGWRGTAGGIAGHMVRLWQTREHIAPSDIYVAIGPAIGPCCYTVDDRVVDSLRPTLPPESPLPWRETSPGQYALDLKEANRLQLLAAGVPNSHIYVSERCTSCEEALFFSHRRDRGTTGRMLAFIGRREEWT,45.17,1.6548500905613943,s^(-1),wildtype,SABIO, +train_WT_idx001115,train,kcat,esmc,5,WT,1115,1.1.1.2,Homo sapiens,glyceraldehyde,COc1ccccc1O,MPDIFQQEARGWLRCGAPPFAGAVAGLTTKHGGESKGPFASLNMGLHVGDDRTDVVNNRRRLAEWLAFPLERWVCCEQVHGADIQKVTKSDRGNGAQDFATAVLGVDGLYTDEAGVLLALCFADCVPIYFVAPSAGLVGLAHAGWRGTAGGIAGHMVRLWQTREHIAPSDIYVAIGPAIGPCCYTVDDRVVDSLRPTLPPESPLPWRETSPGQYALDLKEANRLQLLAAGVPNSHIYVSERCTSCEEALFFSHRRDRGTTGRMLAFIGRREEWT,38.81,1.588943642740015,s^(-1),wildtype,SABIO, +train_WT_idx001116,train,kcat,esmc,5,WT,1116,1.1.1.2,Homo sapiens,glyceraldehyde,[I-],MRTKLDRRMAKVLLPAVMLAGTGAAFAQDGAPFQPLPADRTMEVVNDGTKTIYKTGSAEALSGAGHPFPPSETLGADSTNPSNLLPTIFGNALDSAGNEIPNTLNSTPENPYNLHPDPVVSVLADDRGPEEDLARVIKRLKEATNWRELWATTQTRFHGGLRVPTDPRRGDSEVPRGDDAAGQIGERVATRVDQEDIQFALDILEGNPINRVYSGMPLLNYKGPEQIKSVDPETNSVTVHQVWGRHFILSDTFSIDPSNVLDEEWTINYVVDVVKRGHEDWAPFVMYFDDPNLRGGVGVPSVALDGSFFPMNEGERYEFDFKMAPGRFWNLTYHWGWRVHPSRIQAIENALKAPGGKSIPQWEIDVFGEAPSSSEAAKLAAIGMIGDLAPAKRMWLALKALREYNFNGRTETSTAALLVKEIEEAFFDWKNRNKLPRGVTPDLTADSTLFYVNNTIYGMLTGHDGTTGSQGRFDEWTTRGTTLNVTLYNGDYFPHGYFSVDFGGLRGWENTFHNTLPLNGQGPWFTFGRTNWMPNTVNPAVVPPAVRPEGGFTQAGILGDAATMAGLGGLASNVAEAQAMTAGQKGVIIQQELQTDFTQFANQVTEDGLGKHEVEVEFRYDPAQRLRYYQFDPFHHGVAIWSVH,41.33333,1.6163003954188226,s^(-1),wildtype,SABIO, +train_WT_idx001117,train,kcat,esmc,5,WT,1117,1.1.1.2,Homo sapiens,glyceraldehyde,[I-],MPVAQSVPQSDLLDPILGGMAPDPERHQLFDKFAPQKFYYERLQESRWVYHPQPPYNQGSWHYTFTGPNFTNIAPGPTYKAKYGEPVFVRRINEHPEIGTGNVNFAVPSFSIHLHNGHTASESDGIPQDYFNPGEFWDHHYANFPAGDQSGKNDDERMTTLWYHDHRLDFTATNVYAGHAGFYLLFDEKDSDNENDPNPDAFRLPSGEYDIPLIIHDVQFDENGQVVWDFFSPDIQNIEGEYLPSFQHTTFGMLGDTMTVNRTIQPYLDVKRRKYRFRILNGGPSRLYELHLATDSADPNAQRATNWIILSNDGNLRETPIESETLKLWVANRSDVIIDFSNFNAGDNVYIVNRLGMREDGAGQSGRQLDEGDMIMQFRVQAGDVEDPSRIPDFMRRQPAIDFSEVRRERIWTFDYDSGLFTVNGELMDPNRADAKIEQGSAEIWTWRNTGDSWAHPVHTHMEEFQIFEVNGKPVEPFSFLDTKKDVVELGPGDEVKFFGRWRDFLGPYIMHCHNVVHEDHAMMVRWDLVEPGQGD,41.33333,1.6163003954188226,s^(-1),wildtype,SABIO, +train_WT_idx001118,train,kcat,esmc,5,WT,1118,1.1.1.2,Homo sapiens,glyceraldehyde,COc1ccccc1O,MSHKTISSLVAVFGLLVSPWTLAAIKEYHLNINEQQVNVTGKPLKRITVNGKFIAPLLEFEEGDEAVIHVHNQLKNQDTSLHWHGLLLLGLMDGVPGFNNFKGIAPNGDFVYRFKVKQNGTYWYHAHSKGQEQDGLYGPLVIYPKGKIPVAAHEKTDRDYVVMLSDFHDSSSDSIMKNLKKSAEYYQNRRETVSDVWKQVKAQGLKATWQDRSMWNQMRMLKTDMSDVTGYTFLVNGKTPQQNWTANFKAGDKVRLRFINASAMSFFDVRIPNLKMTVVSADGQPVKPVAIDEFRIGTAETYDVIVEPTQSNYQIEAESIDRSGFAIATLHDENTQAVGPIQMPAPRPRALLTMDDMGMSHGDGSNEHAGHQMNMQHDMSAMPEMKKETSQANHDHTMMKMDHDMKNMSSGEHDHSMMHMKHDMSAMSEMNHDMQVMSSSEHDHAMMNMNHEMPAQSENKPKKDEPVYGWANASTPAGMKALQYSDLQSLTPQPDTRVPERELVIRLGGNMERYIWTINGKKFSDTTPLQVKYGERIRLKFVNDSMMAHPMHLHGMFMQLENGQQAENLPNKHTIIVPPGKTVTALLTADALGEWAIHCHLLYHMSAGMMNKLIVAQVNDGQQPAQTQPTVQSENEKGASHAHH,37.5,1.5740312677277188,s^(-1),wildtype,SABIO, +train_WT_idx001119,train,kcat,esmc,5,WT,1119,1.1.1.2,Homo sapiens,nadph,Oc1cccc(O)c1O,MSHKTISSLVAVFGLLVSPWTLAAIKEYHLNINEQQVNVTGKPLKRITVNGKFIAPLLEFEEGDEAVIHVHNQLKNQDTSLHWHGLLLLGLMDGVPGFNNFKGIAPNGDFVYRFKVKQNGTYWYHAHSKGQEQDGLYGPLVIYPKGKIPVAAHEKTDRDYVVMLSDFHDSSSDSIMKNLKKSAEYYQNRRETVSDVWKQVKAQGLKATWQDRSMWNQMRMLKTDMSDVTGYTFLVNGKTPQQNWTANFKAGDKVRLRFINASAMSFFDVRIPNLKMTVVSADGQPVKPVAIDEFRIGTAETYDVIVEPTQSNYQIEAESIDRSGFAIATLHDENTQAVGPIQMPAPRPRALLTMDDMGMSHGDGSNEHAGHQMNMQHDMSAMPEMKKETSQANHDHTMMKMDHDMKNMSSGEHDHSMMHMKHDMSAMSEMNHDMQVMSSSEHDHAMMNMNHEMPAQSENKPKKDEPVYGWANASTPAGMKALQYSDLQSLTPQPDTRVPERELVIRLGGNMERYIWTINGKKFSDTTPLQVKYGERIRLKFVNDSMMAHPMHLHGMFMQLENGQQAENLPNKHTIIVPPGKTVTALLTADALGEWAIHCHLLYHMSAGMMNKLIVAQVNDGQQPAQTQPTVQSENEKGASHAHH,20.0,1.3010299956639813,s^(-1),wildtype,SABIO, +train_WT_idx001120,train,kcat,esmc,5,WT,1120,1.1.1.2,Homo sapiens,nadph,[Cu+2],MDRRGFNRRVLLGGVAATTSLSIAPEAVSAPESAGTAAAAGAAPAGGEVRRVTMYAERLAGGQMGYGLEKGKASIPGPLIELNEGDTLHVEFENTMDVPVSLHVHGLDYEISSDGTKQNKSHVEPGGTRTYTWRTHEPGRRADGTWRAGSAGYWHYHDHVVGTEHGTGGIRNGLYGPVIVRRKGDVLPDATHTIVFNDMTINNRPAHTGPNFEATVGDRVEIVMITHGEYYHTFHMHGHRWADNRTGMLTGPDDPSQVIDNKICGPADSFGFQIIAGEGVGAGAWMYHCHVQSHSDMGMVGLFLVKKPDGTIPGYDPQEHAH,6.6,0.8195439355418687,s^(-1),wildtype,SABIO, +train_WT_idx001122,train,kcat,esmc,5,WT,1122,1.1.1.2,Homo sapiens,nadph,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MNTRIPPGPGAVPMPSRRLFVQGLAAGGVVAGIAAVGVPQRALAAATAAPRLAGAPAVLSDTRIELAIGESLANFTGRTRPAITVNGSLPAPILRWREGQTVDLFVRNTLERHPTSIHWHGILLPANMDGVPGLSFNGIGPGETYHYHFELKQSGTYWYHSHSMFQEQAGLYGALIIDPAEPAPYHHDREHVILLSDWTDMDPGALFRRMKKLAEHDNYYKRTLPDFLRDVKRDGWSAALSDRGMWGRMRMTPTDISDINAHTYTYLMNGTAPAGNWTGLFRSGEKVLLRFINGASMTYFDVRIPGLKMTVVAADGQYIHPVSIDEFRIAPAETYDVLVEPTGQDAFTIFCQDMGRTGFAAGTLAVRHGLQAPIPAPDPRPLLTMSDMGHDMGSGGHGGHDMAAMKGMEGGCGASMGHDGDTASRAPKHPASERNNPLVDMQSSATEPKLDDPGIGLRDNGRQVLTYGAMRSLFEDPDGREPSREIELHLTGHMEKFSWSFDGIPFASAEPLRLNYGERMRIVLVNDTMMQHPIHLHGVWSDLENAQGEFQLRKHTIDMPPGTRRSYRVRADALGRWAYHCHLLYHMEAGMMREVRIEE,1.18,0.07188200730612537,s^(-1),wildtype,SABIO, +train_WT_idx001123,train,kcat,esmc,5,WT,1123,1.1.1.2,Homo sapiens,nadph,COc1cccc(OC)c1O,MNTRIPPGPGAVPMPSRRLFVQGLAAGGVVAGIAAVGVPQRALAAATAAPRLAGAPAVLSDTRIELAIGESLANFTGRTRPAITVNGSLPAPILRWREGQTVDLFVRNTLERHPTSIHWHGILLPANMDGVPGLSFNGIGPGETYHYHFELKQSGTYWYHSHSMFQEQAGLYGALIIDPAEPAPYHHDREHVILLSDWTDMDPGALFRRMKKLAEHDNYYKRTLPDFLRDVKRDGWSAALSDRGMWGRMRMTPTDISDINAHTYTYLMNGTAPAGNWTGLFRSGEKVLLRFINGASMTYFDVRIPGLKMTVVAADGQYIHPVSIDEFRIAPAETYDVLVEPTGQDAFTIFCQDMGRTGFAAGTLAVRHGLQAPIPAPDPRPLLTMSDMGHDMGSGGHGGHDMAAMKGMEGGCGASMGHDGDTASRAPKHPASERNNPLVDMQSSATEPKLDDPGIGLRDNGRQVLTYGAMRSLFEDPDGREPSREIELHLTGHMEKFSWSFDGIPFASAEPLRLNYGERMRIVLVNDTMMQHPIHLHGVWSDLENAQGEFQLRKHTIDMPPGTRRSYRVRADALGRWAYHCHLLYHMEAGMMREVRIEE,1.07,0.029383777685209663,s^(-1),wildtype,SABIO, +train_WT_idx001124,train,kcat,esmc,5,WT,1124,1.1.1.2,Homo sapiens,nadph,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MPDIFQQEARGWLRCGAPPFAGAVAGLTTKHGGESKGPFASLNMGLHVGDDRTVVVANRGRLAQWLSFPLERWVCCEQVHGADIRKVTKNERGNGAQDFATAVPGVDGLYTDEAEVLLALCFADCVPIYFVAPSAGLVGLAHAGWRGTAGGIAGHMVRLWQTREHIAPSDIYVAIGPAIGPCCYTVDDRVVDSLRPTLPPESPLPWRETSPGQYALDLKEANRLQLIAAGVPNSHIYVSERCTSCEEALFFSHRRDRGTTGRMLAFIGRREETA,1037.0,3.015778756389041,s^(-1),wildtype,SABIO, +train_WT_idx001125,train,kcat,esmc,5,WT,1125,1.1.1.2,Homo sapiens,nadph,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MQRRDFLKLTAAVSVASALPLWSRAVFAASRPALPIPTLLTADARNRIALTIQAGKTQFGALHATTWGYNGSLLGPALQLTQGKTITVDITNQLAEETTLHWHGLEVPGEVGGGPQGVIAPGATRTVSFTPTQRAATCWFHPHQHGTTGRQVAMGLAGLVLIEDEESGRLLLPKQWGIDDVPVIVQDKKFTAAGEIDYQLDVMSAAVGWFGDTLLTNGALYPEHAAPRGWLRLRLLNGCNARSLNFATSDKRPLYVVASDGGLLAEPVKVDELPVLMGERFEVLVDTSDGKPFDLVTLPVSQMGMAIAPFDKPQPVLRVQPLVIPASGKLLDTLATLPALPSLTGLTQRQLQLSMDPMLDRMGMQALMEKYGDQAMAGMDHGMMGHGGMGDMSNMHHGDMSDMSNMNHGAGRDHDMSSGKGFDFHNANRINGKAFDMNVPMFAAARGQYERWVISGKGDMMLHPFHIHGTQFRILSENGKPPAAHRSGWKDTVRVEGDVSEVLVKFDHPAPKEFAYMAHCHLLEHEDTGMMLGFTV,6640.0,3.8221680793680175,s^(-1),wildtype,SABIO, +train_WT_idx001126,train,kcat,esmc,5,WT,1126,1.1.1.2,Homo sapiens,nadph,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MQRRDFLKLTAAVSVASALPLWSRAVFAASRPALPIPTLLTADARNRIALTIQAGKTQFGALHATTWGYNGSLLGPALQLTQGKTITVDITNQLAEETTLHWHGLEVPGEVGGGPQGVIAPGATRTVSFTPTQRAATCWFHPHQHGTTGRQVAMGLAGLVLIEDEESGRLLLPKQWGIDDVPVIVQDKKFTAAGEIDYQLDVMSAAVGWFGDTLLTNGALYPEHAAPRGWLRLRLLNGCNARSLNFATSDKRPLYVVASDGGLLAEPVKVDELPVLMGERFEVLVDTSDGKPFDLVTLPVSQMGMAIAPFDKPQPVLRVQPLVIPASGKLLDTLATLPALPSLTGLTQRQLQLSMDPMLDRMGMQALMEKYGDQAMAGMDHGMMGHGGMGDMSNMHHGDMSDMSNMNHGAGRDHDMSSGKGFDFHNANRINGKAFDMNVPMFAAARGQYERWVISGKGDMMLHPFHIHGTQFRILSENGKPPAAHRSGWKDTVRVEGDVSEVLVKFDHPAPKEFAYMAHCHLLEHEDTGMMLGFTV,11.0,1.0413926851582251,s^(-1),wildtype,SABIO, +train_WT_idx001127,train,kcat,esmc,5,WT,1127,1.1.1.2,Homo 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scrofa,p-nitrobenzaldehyde,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MSNEAKCPFHQAAGNGTSNRDWWPNQLDLSILHRHSSLSDPMGKDFNYAQAFEKLDLAAVKRDLHALMTTSQDWWPADFGHYGGLFIRMAWHSAGTYRTADGRGGAGEGQQRFAPLNSWPDNANLDKARRLLWPIKQKYGRAISWADLLILTGNVALESMGFKTFGFAGGRADTWEPEDVYWGSEKIWLELSGGPNSRYSGDRQLENPLAAVQMGLIYVNPEGPDGNPDPVAAARDIRDTFARMAMNDEETVALIAGGHTFGKTHGAGPASNVGAEPEAAGIEAQGLGWKSAYRTGKGADAITSGLEVTWTTTPTQWSHNFFENLFGYEWELTKSPAGAHQWVAKGADAVIPDAFDPSKKHRPTMLTTDLSLRFDPAYEKISRRFHENPEQFADAFARAWFKLTHRDMGPRARYLGPEVPAEVLLWQDPIPAVDHPLIDAADAAELKAKVLASGLTVSQLVSTAWAAASTFRGSDKRGGANGARIRLAPQKDWEANQPEQLAAVLETLEAIRTAFNGAQRGGKQVSLADLIVLAGCAGVEQAAKNAGHAVTVPFAPGRADASQEQTDVESMAVLEPVADGFRNYLKGKYRVPAEVLLVDKAQLLTLSAPEMTVLLGGLRVLGANVGQSRHGVFTAREQALTNDFFVNLLDMGTEWKPTAADADVFEGRDRATGELKWTGTRVDLVFGSHSQLRALAEVYGSADAQEKFVRDFVAVWNKVMNLDRFDLA,0.009,-2.0457574905606752,s^(-1),wildtype,SABIO, +train_WT_idx001173,train,kcat,esmc,5,WT,1173,1.1.1.2,Sus scrofa,p-nitrobenzaldehyde,OO,MSNEAKCPFHQAAGNGTSNRDWWPNQLDLSILHRHSSLSDPMGKDFNYAQAFEKLDLAAVKRDLHALMTTSQDWWPADFGHYGGLFIRMAWHSAGTYRTADGRGGAGEGQQRFAPLNSWPDNANLDKARRLLWPIKQKYGRAISWADLLILTGNVALESMGFKTFGFAGGRADTWEPEDVYWGSEKIWLELSGGPNSRYSGDRQLENPLAAVQMGLIYVNPEGPDGNPDPVAAARDIRDTFARMAMNDEETVALIAGGHTFGKTHGAGPASNVGAEPEAAGIEAQGLGWKSAYRTGKGADAITSGLEVTWTTTPTQWSHNFFENLFGYEWELTKSPAGAHQWVAKGADAVIPDAFDPSKKHRPTMLTTDLSLRFDPAYEKISRRFHENPEQFADAFARAWFKLTHRDMGPRARYLGPEVPAEVLLWQDPIPAVDHPLIDAADAAELKAKVLASGLTVSQLVSTAWAAASTFRGSDKRGGANGARIRLAPQKDWEANQPEQLAAVLETLEAIRTAFNGAQRGGKQVSLADLIVLAGCAGVEQAAKNAGHAVTVPFAPGRADASQEQTDVESMAVLEPVADGFRNYLKGKYRVPAEVLLVDKAQLLTLSAPEMTVLLGGLRVLGANVGQSRHGVFTAREQALTNDFFVNLLDMGTEWKPTAADADVFEGRDRATGELKWTGTRVDLVFGSHSQLRALAEVYGSADAQEKFVRDFVAVWNKVMNLDRFDLA,5680.0,3.754348335711019,s^(-1),wildtype,SABIO, +train_WT_idx001174,train,kcat,esmc,5,WT,1174,1.1.1.2,Homo sapiens,benzaldehyde,OO,MRHFWLLPAVAGIAGAQCPYLSGEMSFTQEQDNAGDTIEVTEQPIDNTLYVNDTGSYMTTDFGTPISDQTSLKAGPRGPTLLEDFIFRQKLQRFDHERVPERVVHARGAGAYGTFKSYADWSNVTAADFLSANDKETPMFCRFSTVVGFRGSVDTARDVHGHACRFYTDEGNYDIVGINFAPFFIQDAIQFPDLVHAIKPMPNNEIPQAATAHTSAWDFFSQQSTALHSALWLMSGNGIPRSFRHMNGYGVHSFRFVAANGTSKVVRTPWKSQQGVASLVWDEAQAAAGKNSDYHRQDLYNAMPNGHYPKYELQAQIMDEADMLRFGFDLLDPTKLVPEEVVPYTPLGMMELNANPTNYFAEVEQAGFQPGHVVPGIDFTDDPLLQGRLFSYLDTQLTRHGGPNFEQIPVNRPRKPVHNNNRDGFGQQQIPTNNWAYTPNSMSNGYPMQANQTQGHGFFTAPYRYASGHLVRQTSPTFNDHWSQPAMFWNSLIPAEQQMVVNAIVFENSKVNSPHVRKNVVNQLNMVNNNLAVRVARGLGLDEPSPNPTYYTSNKTSNVGTFGKPLLSIEGLQVGFLASNSHPESIKQGQAMAAQFSAAGVDLNIVTEAYADGVNTTYALSDAIDFDALIIADGVQSLFASPALANQMNSTATSTLYPPARPFQILVDSFRYGKPVAAVGSGSVALKNAGIDSSRSGVYTGSSETTEKIAKEVLEGLYTFRFVDRFALDE,315000.0,5.498310553789601,s^(-1),wildtype,SABIO, +train_WT_idx001175,train,kcat,esmc,5,WT,1175,1.1.1.2,Homo sapiens,butanal,OO,MENKKLTAANGRPIADNQNSQTAGPRGPIMLQDPWLIEKLAHFDREVIPERRMHAKGSGAYGTFTVTHDITKYTRAAIFSQVGKQTECFVRFSTVAGERGAADAERDIRGFAMKFYTEEGNWDLVGNNTPVFFLRDPLKFPDLNHAVKRDPRNNMRSANNNWDFWTLLPEALHQVTITMSPRGIPASYRHMHGFGSHTYSFLNAENKRIWVKFHLKTMQGIKNLTDQEAEAIIAKDRESHQRDLYESIERGDFPKWKFQIQLMTEEEADNYRINPFDLTKVWPHKDFPLQDVGILELNRNPENYFAEVEQSAFNPMNIVEGIGFSPDKMLQGRLFSYGDAQRYRLGVNSEQIPVNKPRCPFHAFHRDGAMRVDGNYGSAKGYEPNSYGEWQDSPEKKEPPLKVHGDVFNYNEREYDDDYYSQPGDLFRLMPADEQQLLFENTARAMGDAELFIKQRHVRNCYKADPAYGTGVAQALGIDLEEALKE,380000.0,5.57978359661681,s^(-1),wildtype,SABIO, +train_WT_idx001176,train,kcat,esmc,5,WT,1176,1.1.1.2,Mycobacterium bovis,nadph,OO,MSQHNEKNPHQHQSPLHDSSEAKPGMDSLAPEDGSHRPAAEPTPPGAQPTAPGSLKAPDTRNEKLNSLEDVRKGSENYALTTNQGVRIADDQNSLRAGSRGPTLLEDFILREKITHFDHERIPERIVHARGSAAHGYFQPYKSLSDITKADFLSDPNKITPVFVRFSTVQGGAGSADTVRDIRGFATKFYTEEGIFDLVGNNTPIFFIQDAHKFPDFVHAVKPEPHWAIPQGQSAHDTFWDYVSLQPETLHNVMWAMSDRGIPRSYRTMEGFGIHTFRLINAEGKATFVRFHWKPLAGKASLVWDEAQKLTGRDPDFHRRELWEAIEAGDFPEYELGFQLIPEEDEFKFDFDLLDPTKLIPEELVPVQRVGKMVLNRNPDNFFAENEQAAFHPGHIVPGLDFTNDPLLQGRLFSYTDTQISRLGGPNFHEIPINRPTCPYHNFQRDGMHRMGIDTNPANYEPNSINDNWPRETPPGPKRGGFESYQERVEGNKVRERSPSFGEYYSHPRLFWLSQTPFEQRHIVDGFSFELSKVVRPYIRERVVDQLAHIDLTLAQAVAKNLGIELTDDQLNITPPPDVNGLKKDPSLSLYAIPDGDVKGRVVAILLNDEVRSADLLAILKALKAKGVHAKLLYSRMGEVTADDGTVLPIAATFAGAPSLTVDAVIVPCGNIADIADNGDANYYLMEAYKHLKPIALAGDARKFKATIKIADQGEEGIVEADSADGSFMDELLTLMAAHRVWSRIPKIDKIPA,151000.0,5.17897694729317,s^(-1),wildtype,SABIO, +train_WT_idx001178,train,kcat,esmc,5,WT,1178,1.1.1.2,Mycobacterium bovis,cinnamyl alcohol,OO,MTDRRNLTTNQGVPIGDNQNSMTAGLKGPTLLEDYVLIEKLAHFDRERVPERVVHARGAGAHGKFVTKKSMKKYTKAQFLQEEGTETEVFARFSTVIHGQHSPETLRDPRGFSVKFYTEEGNYDFVGNNLPVFFIRDAIKFPDVIHSLKPDPRTNIQDGNRYWDFFSLTPEATTMITYLFSDEGTPASYREIRGSSVHAFKWINEEGKTVYVKLRWVPKAGIVNLSTDQAAQIQAKEFNHASRDLYEAIENGDYPEWDLYVQVLDPKDLDNYDFNPLDATKDWFEDVFPYEHVGTMTLNRNPDNIFAETESVGFNPGVLVPGMLPSEDRVLQGRLFSYSDTQRHRVGPNYLQLPINSPKTPVDNNQRDGQMPFKQQTSSINYEPNSYDTEPKENPAYIEPEQEIRGDISGRLVAEKPNNFGHAKEVWKRYSDAERAALVKNIVDDWEGVREDIKIRNLRNFYQVEPEFAERVAAGTGINLAEHVIDLK,214000.0,5.330413773349191,s^(-1),wildtype,SABIO, +train_WT_idx001179,train,kcat,esmc,5,WT,1179,1.1.1.2,Mycobacterium bovis,1-butanol,OO,MNPSLNAFRPGRLLVAASLTASLLSLSVQAATLTRDNGAPVGDNQNSQTAGPNGSVLLQDVQLLQKLQRFDRERIPERVVHARGTGAHGEFVASADISDLSMAKVFRKGEKTPVFVRFSAVVHGNHSPETLRDPRGFATKFYTADGNWDLVGNNFPTFFIRDAIKFPDMVHAFKPDPRSNLDDDSRRFDFFSHVPEATRTLTLLYSNEGTPASYREMDGNSVHAYKLVNARGEVHYVKFHWKSLQGQKNLDPKQVAEVQGRDYSHMTNDLVSAIRKGDFPKWDLYIQVLKPEDLAKFDFDPLDATKIWPGIPERKIGQMVLNRNVDNFFQETEQVAMAPSNLVPGIEPSEDRLLQGRLFAYADTQMYRVGANGLGLPVNRPRSEVNTVNQDGALNAGHSTSGVNYQPSRLDPREEQASARYVRTPLSGTTQQAKIQREQNFKQTGELFRSYGKKDQADLIASLGGALAITDDESKYIMLSYFYKADSDYGTGLAKVAGADLQRVRQLAAKLQD,71000.0,4.8512583487190755,s^(-1),wildtype,SABIO, +train_WT_idx001181,train,kcat,esmc,5,WT,1181,1.1.1.2,Mycobacterium smegmatis,butanal,CC(O)=N[C@@H](Cc1c[nH]c2ccccc12)C(=N)O,MGFSPLISCSAMGALILSCLLLQASNSNAQLRPDFYFRTCPSVFNIIGDIIVDELRTDPRIAASLLRLHFHDCFVRGCDASILLDNSTSFRTEKDAAPNANSARGFGVIDRMKTSLERACPRTVSCADVLTIASQISVLLSGGPWWPVPLGRRDSVEAFFDLANTALPSPFFTLAQLKKAFADVGLNRPSDLVALSGGHTFGRAQCQFVTPRLYNFNGTNRPDPTLDPTYLVQLRALCPQNGNGTVLVNFDVVTPNTFDRQYYTNLRNGKGLIQSDQELFSTPGADTIPLVNLYSSNTFAFFGAFVDAMIRMGNLRPLTGTQGEIRQNCRVVNSRIRGMENDDGVVSSI,4.3,0.6334684555795865,s^(-1),wildtype,SABIO, +train_WT_idx001183,train,kcat,esmc,5,WT,1183,1.1.1.205,Homo sapiens,nad+,CC(O)=N[C@@H](Cc1c[nH]c2ccccc12)C(=N)O,MHSSSSLIKLGFLLLLLNVSLSHAQLSPSFYDKTCPQVFDIATNTIKTALRSDPRIAASILRLHFHDCFVNGCDASILLDNTTSFRTEKDAFGNARSARGFDVIDTMKAAVEKACPKTVSCADLLAIAAQKSVVLAGGPSWKVPSGRRDSLRGFMDLANDNLPGPSSTLQVLKDKFRNVGLDRPSDLVALSGGHTFGKNQCQFIMDRLYNFSNSGKPDPTLDKSYLSTLRKQCPRNGNLSVLVDFDLRTPTIFDNKYYVNLKENKGLIQSDQELFSSPDASDTIPLVRAYADGQGKFFDAFVEAMIRMGNLSPSTGKQGEIRLNCRVVNSKPKIMDVVDTNDFASSI,4.3,0.6334684555795865,s^(-1),wildtype,SABIO, +train_WT_idx001184,train,kcat,esmc,5,WT,1184,1.1.1.205,Homo sapiens,nad+,CC(O)=N[C@@H](Cc1c[nH]c2ccccc12)C(=N)O,QLRPDFYSRTCPSVFNIIKNVIVDELQTDPRIAASILRLHFHDCFVRGCDASILLDTSKSFRTEKDAAPNVNSARGFNVIDRMKTALERACPRTVSCADILTIASQISVLLSGGPSWAVPLGRRDSVEAFFDLANTALPSPFFTLAQLKKAFADVGLNRPSDLVALSGGHTFGRARCLFVTARLYNFNGTNRPDPTLNPSYLADLRRLCPRNGNGTVLVNFDVMTPNTFDNQFYTNLRNGKGLIQSDQELFSTPGADTIPLVNLYSSNTLSFFGAFADAMIRMGNLRPLTGTQGEIRQNCRVVNSR,4.3,0.6334684555795865,s^(-1),wildtype,SABIO, +train_WT_idx001185,train,kcat,esmc,5,WT,1185,1.1.1.205,Homo sapiens,nad+,CC(O)=N[C@@H](Cc1c[nH]c2ccccc12)C(=N)O,MHFSSSSTLFTCITLIPLVCLILHASLSDAQLTPTFYDNSCPNVSNIVRDTIVNELRSDPRIAASILRLHFHDCFVNGCDASILLDNTTSFRTEKDAFGNANSARGFPVIDRMKAAVESACPRTVSCADLLTIAAQQSVTLAGGPSWRVPLGRRDSLQAFLDLANANLPAPFFTLPQLKDSFRNVGLNRSSDLVALSGGHTFGKNQCRFIMDRLYNFSNTGLPDPTLNTTYLQTLRGLCPLNGNLSALVDFDLRTPTIFDNKYYVNLEEQKGLIQSDQELFSSPNATDTIPLVRSFANSTQTFFNAFVEAMDRMGNITPLTGTQGQIRLNCRVVNSNSLLHDMVEVVDFVSSM,4.3,0.6334684555795865,s^(-1),wildtype,SABIO, +train_WT_idx001186,train,kcat,esmc,5,WT,1186,1.1.1.205,Homo sapiens,nad+,CC(O)=N[C@@H](Cc1c[nH]c2ccccc12)C(=N)O,QLNATFYSGTCPNASAIVRSTIQQAFQSDTRIGASLIRLHFHDCFVDGCDASILLDDSGSIQSEKNAGPNANSARGFNVVDNIKTALENTCPGVVSCSDILALASEASVSLTGGPSWTVLLGRRDSLTANLAGANSAIPSPFEGLSNITSKFSAVGLNTNDLVALSGAHTFGRARCGVFNNRLFNFSGTNGPDPTLNSTLLSSLQQLCPQNGSASTITNLDLSTPDAFDNNYFANLQSNNGLLQSDQELFSTLGSATIAVVTSFASNQTLFFQAFAQSMINMGNISPLTGSNGEIRLDCKKVDGS,4.3,0.6334684555795865,s^(-1),wildtype,SABIO, +train_WT_idx001190,train,kcat,esmc,5,WT,1190,1.1.1.205,Homo sapiens,nad+,OO,MHSSSSLIKLGFLLLLLNVSLSHAQLSPSFYDKTCPQVFDIATNTIKTALRSDPRIAASILRLHFHDCFVNGCDASILLDNTTSFRTEKDAFGNARSARGFDVIDTMKAAVEKACPKTVSCADLLAIAAQKSVVLAGGPSWKVPSGRRDSLRGFMDLANDNLPGPSSTLQVLKDKFRNVGLDRPSDLVALSGGHTFGKNQCQFIMDRLYNFSNSGKPDPTLDKSYLSTLRKQCPRNGNLSVLVDFDLRTPTIFDNKYYVNLKENKGLIQSDQELFSSPDASDTIPLVRAYADGQGKFFDAFVEAMIRMGNLSPSTGKQGEIRLNCRVVNSKPKIMDVVDTNDFASSI,57.3,1.75815462196739,s^(-1),wildtype,SABIO, +train_WT_idx001191,train,kcat,esmc,5,WT,1191,1.1.1.205,Homo sapiens,nad+,OO,QLRPDFYSRTCPSVFNIIKNVIVDELQTDPRIAASILRLHFHDCFVRGCDASILLDTSKSFRTEKDAAPNVNSARGFNVIDRMKTALERACPRTVSCADILTIASQISVLLSGGPSWAVPLGRRDSVEAFFDLANTALPSPFFTLAQLKKAFADVGLNRPSDLVALSGGHTFGRARCLFVTARLYNFNGTNRPDPTLNPSYLADLRRLCPRNGNGTVLVNFDVMTPNTFDNQFYTNLRNGKGLIQSDQELFSTPGADTIPLVNLYSSNTLSFFGAFADAMIRMGNLRPLTGTQGEIRQNCRVVNSR,446.25,2.6495782291202494,s^(-1),wildtype,SABIO, +train_WT_idx001194,train,kcat,esmc,5,WT,1194,1.1.1.205,Homo sapiens,nad+,OO,MKTQTKVMGGHVLLTVFTLCMLCSAVRAQLSPDIYAKSCPNLLQIVRDQVKIALKAEIRMAASLIRLHFHDCFVNGCDASVLLDGTNSEKLAIPNVNSVRGFEVIDTIKAAVENACPGVVSCADILTLAARDSVYLSGGPQWRVALGRKDGLVANQSSANNLPSPFEPLDAIIAKFAAVGLNVTDVVALSGAHTFGQAKCDLFSNRLFNFTGAGTPDSTLETTLLSDLQTVCPIGGNGNKTAPLDRNSTDAFDNNYFKNLLEGKGLLSSDQILFSSDLAVNTTKRLVEAYSRSQYLFFRDFTCSMIRMGSLVNGASGEVRTNCRVIN,446.25,2.6495782291202494,s^(-1),wildtype,BRENDA, +train_WT_idx001196,train,kcat,esmc,5,WT,1196,1.1.1.205,Homo sapiens,imp,O=N[O-],MHSPSSTSFTWILITLGCLAFYASLSDAQLTPTFYDTSCPNVSNIVRDIIINELRSDPRITASILRLHFHDCFVNGCDASILLDNTTSFLTEKDALGNANSARGFPTVDRIKAAVERACPRTVSCADVLTIAAQQSVNLAGGPSWRVPLGRRDSLQAFLDLANANLPAPFFTLPQLKDAFAKVGLDRPSDLVALSGGHTFGKNQCRFIMDRLYNFSNTGLPDPTLNTTYLQTLRQQCPLNGNQSVLVDFDLRTPTVFDNKYYVNLKEQKGLIQSDQELFSSPNATDTIPLVRSFADGTQKFFNAFVEAMNRMGNITPLTGTQGEIRLNCRVVNSNSLLHDIVEVVDFVSSM,1.5,0.17609125905568124,s^(-1),wildtype,SABIO, +train_WT_idx001197,train,kcat,esmc,5,WT,1197,1.1.1.205,Homo sapiens,imp,O=N[O-],MHSSSSLIKLGFLLLLLNVSLSHAQLSPSFYDKTCPQVFDIATNTIKTALRSDPRIAASILRLHFHDCFVNGCDASILLDNTTSFRTEKDAFGNARSARGFDVIDTMKAAVEKACPKTVSCADLLAIAAQKSVVLAGGPSWKVPSGRRDSLRGFMDLANDNLPGPSSTLQVLKDKFRNVGLDRPSDLVALSGGHTFGKNQCQFIMDRLYNFSNSGKPDPTLDKSYLSTLRKQCPRNGNLSVLVDFDLRTPTIFDNKYYVNLKENKGLIQSDQELFSSPDASDTIPLVRAYADGQGKFFDAFVEAMIRMGNLSPSTGKQGEIRLNCRVVNSKPKIMDVVDTNDFASSI,1.5,0.17609125905568124,s^(-1),wildtype,SABIO, +train_WT_idx001198,train,kcat,esmc,5,WT,1198,1.1.1.205,Homo sapiens,imp,O=N[O-],QLRPDFYSRTCPSVFNIIKNVIVDELQTDPRIAASILRLHFHDCFVRGCDASILLDTSKSFRTEKDAAPNVNSARGFNVIDRMKTALERACPRTVSCADILTIASQISVLLSGGPSWAVPLGRRDSVEAFFDLANTALPSPFFTLAQLKKAFADVGLNRPSDLVALSGGHTFGRARCLFVTARLYNFNGTNRPDPTLNPSYLADLRRLCPRNGNGTVLVNFDVMTPNTFDNQFYTNLRNGKGLIQSDQELFSTPGADTIPLVNLYSSNTLSFFGAFADAMIRMGNLRPLTGTQGEIRQNCRVVNSR,1.5,0.17609125905568124,s^(-1),wildtype,BRENDA, +train_WT_idx001200,train,kcat,esmc,5,WT,1200,1.1.1.205,Homo sapiens,imp,O=N[O-],QLNATFYSGTCPNASAIVRSTIQQAFQSDTRIGASLIRLHFHDCFVDGCDASILLDDSGSIQSEKNAGPNANSARGFNVVDNIKTALENTCPGVVSCSDILALASEASVSLTGGPSWTVLLGRRDSLTANLAGANSAIPSPFEGLSNITSKFSAVGLNTNDLVALSGAHTFGRARCGVFNNRLFNFSGTNGPDPTLNSTLLSSLQQLCPQNGSASTITNLDLSTPDAFDNNYFANLQSNNGLLQSDQELFSTLGSATIAVVTSFASNQTLFFQAFAQSMINMGNISPLTGSNGEIRLDCKKVDGS,1.5,0.17609125905568124,s^(-1),wildtype,BRENDA, +train_WT_idx001201,train,kcat,esmc,5,WT,1201,1.1.1.205,Saccharomyces cerevisiae,imp,O=N[O-],MKTQTKVMGGHVLLTVFTLCMLCSAVRAQLSPDIYAKSCPNLLQIVRDQVKIALKAEIRMAASLIRLHFHDCFVNGCDASVLLDGTNSEKLAIPNVNSVRGFEVIDTIKAAVENACPGVVSCADILTLAARDSVYLSGGPQWRVALGRKDGLVANQSSANNLPSPFEPLDAIIAKFAAVGLNVTDVVALSGAHTFGQAKCDLFSNRLFNFTGAGTPDSTLETTLLSDLQTVCPIGGNGNKTAPLDRNSTDAFDNNYFKNLLEGKGLLSSDQILFSSDLAVNTTKRLVEAYSRSQYLFFRDFTCSMIRMGSLVNGASGEVRTNCRVIN,1.5,0.17609125905568124,s^(-1),wildtype,SABIO, +train_WT_idx001202,train,kcat,esmc,5,WT,1202,1.1.1.205,Saccharomyces cerevisiae,h2o,OO,MASKLVLVSCLLVAFWFCAIEAQTKPPIVNGLSWTFYKSSCPKVESIIQKELKKLFKKDVEQAAGLLRLHFHDCFVLGCDGSVLLNGSAGGPSEQSELPNLSLRKQAFKIVNDLRALVHKECGPVVSCSDIVAIAARDSVVLTGGPKYDVPLGRRDGVKFAEVNATFEHLVGPTANVTTILAKLARKGLDTTDAVSLSGGHTIGIGHCTSFTERLYPSQDPTLDKTFANNLKRTCPNVNTENSTFLDLRTPNEFDNRYYVDLMNRQGLFTSDQDLYTDKRTRQIVIDFAVNQTLFYEKFIIGMIKMGQLEVVTGNQGEIRNDCSFRNSDNYLVSVTDEESGSSSELR,102.0,2.0086001717619175,s^(-1),wildtype,SABIO, +train_WT_idx001203,train,kcat,esmc,5,WT,1203,1.1.1.205,Saccharomyces cerevisiae,imp,OO,MLHASFSNAQLTPTFYDNSCPNVSNIVRDIIINELRSDPSIAASILRLHFHDCFVNGCDASILLDNTTSFRTEKDAFGNANSARGFPVVDRIKAAVERACPRTVSCADVLTIAAQQSVNLAGGPSWRVPLGRRDSRQAFLDLANANLPAPSFTLPELKAAFANVGLNRPSDLVALSGGHTFGKNQCRFIMDRLYNFSNTGLPDPTLNTTYLQTLRQQCPRNGNQSVLVDFDLRTPTVFDNKYYVNLKEQKGLIQSDQELFSSPNATDTIPLVRSYADGTQTFFNAFVEAMNRMGNITPLTGTQGEIRLNCRVVNSNSLLHDIVEVVDFVSSM,302.5,2.4807253789884878,s^(-1),wildtype,SABIO, +train_WT_idx001204,train,kcat,esmc,5,WT,1204,1.1.1.205,Saccharomyces cerevisiae,h2o,N[C@@H](CO)Cc1ccc(O)cc1,MHSPSSTSFTWILITLGCLAFYASLSDAQLTPTFYDTSCPNVSNIVRDIIINELRSDPRITASILRLHFHDCFVNGCDASILLDNTTSFLTEKDALGNANSARGFPTVDRIKAAVERACPRTVSCADVLTIAAQQSVNLAGGPSWRVPLGRRDSLQAFLDLANANLPAPFFTLPQLKDAFAKVGLDRPSDLVALSGGHTFGKNQCRFIMDRLYNFSNTGLPDPTLNTTYLQTLRQQCPLNGNQSVLVDFDLRTPTVFDNKYYVNLKEQKGLIQSDQELFSSPNATDTIPLVRSFADGTQKFFNAFVEAMNRMGNITPLTGTQGEIRLNCRVVNSNSLLHDIVEVVDFVSSM,402.0,2.60422605308447,s^(-1),wildtype,SABIO, +train_WT_idx001205,train,kcat,esmc,5,WT,1205,1.1.1.205,Tritrichomonas foetus,3-acetylpyridine-adenine dinucleotide,N[C@@H](CO)Cc1ccc(O)cc1,MLHASFSNAQLTPTFYDNSCPNVSNIVRDIIINELRSDPSIAASILRLHFHDCFVNGCDASILLDNTTSFRTEKDAFGNANSARGFPVVDRIKAAVERACPRTVSCADVLTIAAQQSVNLAGGPSWRVPLGRRDSRQAFLDLANANLPAPSFTLPELKAAFANVGLNRPSDLVALSGGHTFGKNQCRFIMDRLYNFSNTGLPDPTLNTTYLQTLRQQCPRNGNQSVLVDFDLRTPTVFDNKYYVNLKEQKGLIQSDQELFSSPNATDTIPLVRSYADGTQTFFNAFVEAMNRMGNITPLTGTQGEIRLNCRVVNSNSLLHDIVEVVDFVSSM,402.0,2.60422605308447,s^(-1),wildtype,SABIO, +train_WT_idx001206,train,kcat,esmc,5,WT,1206,1.1.1.205,Toxoplasma gondii,nad+,OO,MPVDLSTTLSWKSATGEAATMLDELQPNILKAHVRDRLTVLFLGFGDAAEARTFLNGLSGLMKSARTHLQEVEAHKLTKAVGTPYLGVGLTAHGYATLGVTAPADPSFTAGAKAAVEKLADPAVTEWEGHYQQTIDAVLLLGDATAGPVRTLRRQVEALRPASVTVVGEESGLGLANANGDGIEHFGYVDGRSQPLFLTEDVDAERDTTDGVNDWDPSAPLEQVLVPDPAAPDPTVHFGSYFVFRKLEQNVRLFKEAERDLAHDLGLRGEDRERAGAMLVGRFEDGTPLTAQSAPGSHHPVGNDFSYDSDKLGQKCPFHAHIRKTNPRGSGGAEAPEEERKHLMARRGQTYGRRHDDPNADLPPRLRPAKDVGLLFMAFNSNLGNQFEFTQQIWANNPAFPFPPDGSQPGLDPVIGQGARAPQKYAPEWGHNNVAEATDPIPQAVTMKGGEYFFMPSLAFLRSL,68.0,1.8325089127062364,s^(-1),wildtype,SABIO, +train_WT_idx001207,train,kcat,esmc,5,WT,1207,1.1.1.205,Toxoplasma gondii,nad+,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MHFSSSSTLFTCITLIPLVCLILHASLSDAQLTPTFYDNSCPNVSNIVRDTIVNELRSDPRIAASILRLHFHDCFVNGCDASILLDNTTSFRTEKDAFGNANSARGFPVIDRMKAAVESACPRTVSCADLLTIAAQQSVTLAGGPSWRVPLGRRDSLQAFLDLANANLPAPFFTLPQLKDSFRNVGLNRSSDLVALSGGHTFGKNQCRFIMDRLYNFSNTGLPDPTLNTTYLQTLRGLCPLNGNLSALVDFDLRTPTIFDNKYYVNLEEQKGLIQSDQELFSSPNATDTIPLVRSFANSTQTFFNAFVEAMDRMGNITPLTGTQGQIRLNCRVVNSNSLLHDMVEVVDFVSSM,45.5,1.6580113966571124,s^(-1),wildtype,SABIO, +train_WT_idx001208,train,kcat,esmc,5,WT,1208,1.1.1.205,Cryptosporidium parvum,imp,OO,MVSQETIKHVKDLIAENEIFVASKTYCPYCHAALNTLFEKLKVPRSKVLVLQLNDMKEGADIQAALYEINGQRTVPNIYINGKHIGGNDDLQELRETGELEELLEPILAN,47.1,1.6730209071288962,s^(-1),wildtype,SABIO, +train_WT_idx001209,train,kcat,esmc,5,WT,1209,1.1.1.205,Cryptosporidium parvum,3-acetylpyridine-adenine dinucleotide,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MVSQETIKHVKDLIAENEIFVASKTYCPYCHAALNTLFEKLKVPRSKVLVLQLNDMKEGADIQAALYEINGQRTVPNIYINGKHIGGNDDLQELRETGELEELLEPILAN,2.9,0.4623979978989561,s^(-1),wildtype,SABIO, +train_WT_idx001212,train,kcat,esmc,5,WT,1212,1.1.1.205,Borrelia burgdorferi,nad+,CC(C)(OO)c1ccccc1,METNFSFDSNLIVIIIITLFATRIIAKRFLSTPKMVSQETVAHVKDLIGQKEVFVAAKTYCPYCKATLSTLFQELNVPKSKALVLELDEMSNGSEIQDALEEISGQKTVPNVYINGKHIGGNSDLETLKKNGKLAEILKPVFQ,12.9,1.110589710299249,s^(-1),wildtype,SABIO, +train_WT_idx001213,train,kcat,esmc,5,WT,1213,1.1.1.205,Escherichia coli,nad+,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MCAARLSAAAQSTVYAFSARPLTGGEPVSLGSLRGKVLLIENVASLUGTTIRDYTEMNDLQKRLGPRGLVVLGFPCNQFGHQENGKNEEILNSLKYVRPGGGFEPNFTLFEKCEVNGEKAHPLFTFLRNALPTPSDDPTALMTDPKYIIWSPVCRNDIAWNFEKFLVGPDGVPVRRYSRRFRTIDIEPDIETLLSQQSGNS,81000.0,4.9084850188786495,s^(-1),wildtype,SABIO, +train_WT_idx001214,train,kcat,esmc,5,WT,1214,1.1.1.205,Homo sapiens,nad+,OO,MCAARLSAAAQSTVYAFSARPLTGGEPVSLGSLRGKVLLIENVASLUGTTIRDYTEMNDLQKRLGPRGLVVLGFPCNQFGHQENGKNEEILNSLKYVRPGGGFEPNFTLFEKCEVNGEKAHPLFTFLRNALPTPSDDPTALMTDPKYIIWSPVCRNDIAWNFEKFLVGPDGVPVRRYSRRFRTIDIEPDIETLLSQQSGNS,118000.0,5.071882007306125,s^(-1),wildtype,SABIO, +train_WT_idx001215,train,kcat,esmc,5,WT,1215,1.1.1.205,Homo sapiens,nad+,OCc1ccccc1,VPGGLXPPPEYVGPKLVNDADHPWEPLRPGDIRGPCPGLNTLASHGYLPRNGVATPAQIINAIVEGFNFNYEGAVFVTYFAHIVDGNLVTDLLSIGGKTNLTGEDTGAPAIIGGLNTHSVFEGDASMTRDDFHFGDNHSFNQTLFDQFVEYSNTYGGGFYNQEVAGHLRRRRIEQSIATNPEFDFTSPRFFTAFAESSFPYSFFVDGRITERPGGLSMENATLFFRDHKMPDDFWRNVNGEMTFTGTPDPNSAPSNLALGH,176.0,2.24551266781415,s^(-1),wildtype,SABIO, +train_WT_idx001216,train,kcat,esmc,5,WT,1216,1.1.1.205,Homo sapiens,nad+,c1ccc2ccccc2c1,VPGGLXPPPEYVGPKLVNDADHPWEPLRPGDIRGPCPGLNTLASHGYLPRNGVATPAQIINAIVEGFNFNYEGAVFVTYFAHIVDGNLVTDLLSIGGKTNLTGEDTGAPAIIGGLNTHSVFEGDASMTRDDFHFGDNHSFNQTLFDQFVEYSNTYGGGFYNQEVAGHLRRRRIEQSIATNPEFDFTSPRFFTAFAESSFPYSFFVDGRITERPGGLSMENATLFFRDHKMPDDFWRNVNGEMTFTGTPDPNSAPSNLALGH,15.0,1.1760912590556813,s^(-1),wildtype,SABIO, +train_WT_idx001217,train,kcat,esmc,5,WT,1217,1.1.1.205,Homo sapiens,nad+,OO,MKYFPLFPTLVFAARVVAFPAYASLAGLSQQELDAIIPTLEAREPGLPPGPLENSSAKLVNDEAHPWKPLRPGDIRGPCPGLNTLASHGYLPRNGVATPVQIINAVQEGLNFDNQAAVFATYAAHLVDGNLITDLLSIGRKTRLTGPDPPPPASVGGLNEHGTFEGDASMTRGDAFFGNNHDFNETLFEQLVDYSNRFGGGKYNLTVAGELRFKRIQDSIATNPNFSFVDFRFFTAYGETTFPANLFVDGRRDDGQLDMDAARSFFQFSRMPDDFFRAPSPRSGTGVEVVIQAHPMQPGRNVGKINSYTVDPTSSDFSTPCLMYEKFVNITVKSLYPNPTVQLRKALNTNLDFFFQGVAAGCTQVFPYGRD,286.5,2.457124626303409,s^(-1),wildtype,BRENDA, +train_WT_idx001220,train,kcat,esmc,5,WT,1220,1.1.1.206,Datura stramonium,tropinone,Cc1ccc2c(C[C@H](N)C(=O)O)c[nH]c2c1,MPVDKNLRDLEPGIHTDLEGRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQHQTSELWLKLLAHELRAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVLETLTPSEYMGFRDVLGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAGQARLREVLEAPSLYEEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPVFERIYENTDRYWREYSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTGGSSGVGFLQQALALTFFPELFDVRTSVGVDNRPPQGSADAGKR,41.0,1.6127838567197355,s^(-1),wildtype,SABIO, +train_WT_idx001221,train,kcat,esmc,5,WT,1221,1.1.1.206,Datura stramonium,tropinone,O=O,MPVDKNLRDLEPGIHTDLEGRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQHQTSELWLKLLAHELRAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVLETLTPSEYMGFRDVLGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAGQARLREVLEAPSLYEEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPVFERIYENTDRYWREYSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTGGSSGVGFLQQALALTFFPELFDVRTSVGVDNRPPQGSADAGKR,19.495,1.2899232395240046,s^(-1),wildtype,BRENDA, +train_WT_idx001222,train,kcat,esmc,5,WT,1222,1.1.1.206,Cochlearia officinalis,nadph,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MPVDKNLRDLEPGIHTDLEGRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQHQTSELWLKLLAHELRAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVLETLTPSEYMGFRDVLGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAGQARLREVLEAPSLYEEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPVFERIYENTDRYWREYSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTGGSSGVGFLQQALALTFFPELFDVRTSVGVDNRPPQGSADAGKR,21.7,1.3364597338485296,s^(-1),wildtype,SABIO, +train_WT_idx001223,train,kcat,esmc,5,WT,1223,1.1.1.209,Mus musculus,pregnanediol,N[C@@H](Cc1c[nH]c2ccc(F)cc12)C(=O)O,MPVDKNLRDLEPGIHTDLEGRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQHQTSELWLKLLAHELRAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVLETLTPSEYMGFRDVLGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAGQARLREVLEAPSLYEEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPVFERIYENTDRYWREYSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTGGSSGVGFLQQALALTFFPELFDVRTSVGVDNRPPQGSADAGKR,2.4,0.38021124171160603,s^(-1),wildtype,SABIO, +train_WT_idx001224,train,kcat,esmc,5,WT,1224,1.1.1.209,Mus musculus,pregnanediol,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MSGCPFLGNNFGYTFKKLPVEGSEEDKSQTGVNRASKGGLIYGNYLHLEKVLNAQELQSETKGNKIHDEHLFIITHQAYELWFKQILWELDSVREIFQNGHVRDERNMLKVVSRMHRVSVILKLLVQQFSILETMTALDFNDFREYLSPASGFQSLQFRLLENKIGVLQNMRVPYNRRHYRDNFKGEENELLLKSEQEKTLLELVEAWLERTPGLEPHGFNFWGKLEKNITRGLEEEFIRIQAKEESEEKEEQVAEFQKQKEVLLSLFDEKRHEHLLSKGERRLSYRALQGALMIYFYREEPRFQVPFQLLTSLMDIDSLMTKWRYNHVCMVHRMLGSKAGTGGSSGYHYLRSTVSDRYKVFVDLFNLSTYLIPRHWIPKMNPTIHKFLYTAEYCDSSYFSSDESD,1.071,0.029789470831855614,s^(-1),wildtype,SABIO, +train_WT_idx001225,train,kcat,esmc,5,WT,1225,1.1.1.209,Mus musculus,3alpha-hydroxy-5beta-cholanate,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MLTVFSFCSYCVIRLPVCNRRKTAARGANPDPNSQPQLPRYRNGHPFSSVAVLISSLWRPNTLYPTPATDKRIPTHTYTHTHMQISIFLSLSLFSLVRSTIIHQESHVQLTPCPAHDGDTRRRISMSTSSDYGTGAPPASAVAAVADLCHIPVHHTQAPSKQADPPAPIKEEPAGPEEVVDSITPATEGELNYGSYLQLDRLLSSQTLQSRGPDGNPVHDEHLFIVIHQAYELWFKQILFELDSVLDVFKAGFVDEAKMRLLAARLQRINVIMNLLVDQISVLDTMTPRDFFSFRSFLGTASGFQSVQFRILENKIGVKKSLRIRYHSDDYKAALSGPDLKAVQDSEEQPSLFAMIESWLARTPGLKDGDFDFWTQFQANLHESWRAAWQRIEAEPNAHLQESMRAAQKETEAQFERIFDEDVHANELLKGNRRFSYPAFKALFFISFYRDFPRFHLAYDVLNQLEVLDKHLQKWRLNHVNLVQRMLGTKAGSGGSSGYHYLRSTLSDRYKVFLDLYNLSTYLVDDDCIPALPPHVKKLLNVPPES,8.513333,0.9300996212032512,s^(-1),wildtype,SABIO, +train_WT_idx001226,train,kcat,esmc,5,WT,1226,1.1.1.209,Mus musculus,3alpha-hydroxy-5beta-cholanate,O=O,MFSAGHKIKGTVVLMPKNELEVNPDGSAVDNLNAFLGRSVSLQLISATKADAHGKGKVGKDTFLEGINTSLPTLGAGESAFNIHFEWDGSMGIPGAFYIKNYMQVEFFLKSLTLEAISNQGTIRFVCNSWVYNTKLYKSVRIFFANHTYVPSETPAPLVSYREEELKSLRGNGTGERKEYDRIYDYDVYNDLGNPDKSEKLARPVLGGSSTFPYPRRGRTGRGPTVTDPNTEKQGEVFYVPRDENLGHLKSKDALEIGTKSLSQIVQPAFESAFDLKSTPIEFHSFQDVHDLYEGGIKLPRDVISTIIPLPVIKELYRTDGQHILKFPQPHVVQVSQSAWMTDEEFAREMIAGVNPCVIRGLEEFPPKSNLDPAIYGDQSSKITADSLDLDGYTMDEALGSRRLFMLDYHDIFMPYVRQINQLNSAKTYATRTILFLREDGTLKPVAIELSLPHSAGDLSAAVSQVVLPAKEGVESTIWLLAKAYVIVNDSCYHQLMSHWLNTHAAMEPFVIATHRHLSVLHPIYKLLTPHYRNNMNINALARQSLINANGIIETTFLPSKYSVEMSSAVYKNWVFTDQALPADLIKRGVAIKDPSTPHGVRLLIEDYPYAADGLEIWAAIKTWVQEYVPLYYARDDDVKNDSELQHWWKEAVEKGHGDLKDKPWWPKLQTLEDLVEVCLIIIWIASALHAAVNFGQYPYGGLIMNRPTASRRLLPEKGTPEYEEMINNHEKAYLRTITSKLPTLISLSVIEILSTHASDEVYLGQRDNPHWTSDSKALQAFQKFGNKLKEIEEKLVRRNNDPSLQGNRLGPVQLPYTLLYPSSEEGLTFRGIPNSISI,230.0,2.361727836017593,s^(-1),wildtype,SABIO, +train_WT_idx001227,train,kcat,esmc,5,WT,1227,1.1.1.209,Mus musculus,epitestosterone,Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1,MFSAGHKIKGTVVLMPKNELEVNPDGSAVDNLNAFLGRSVSLQLISATKADAHGKGKVGKDTFLEGINTSLPTLGAGESAFNIHFEWDGSMGIPGAFYIKNYMQVEFFLKSLTLEAISNQGTIRFVCNSWVYNTKLYKSVRIFFANHTYVPSETPAPLVSYREEELKSLRGNGTGERKEYDRIYDYDVYNDLGNPDKSEKLARPVLGGSSTFPYPRRGRTGRGPTVTDPNTEKQGEVFYVPRDENLGHLKSKDALEIGTKSLSQIVQPAFESAFDLKSTPIEFHSFQDVHDLYEGGIKLPRDVISTIIPLPVIKELYRTDGQHILKFPQPHVVQVSQSAWMTDEEFAREMIAGVNPCVIRGLEEFPPKSNLDPAIYGDQSSKITADSLDLDGYTMDEALGSRRLFMLDYHDIFMPYVRQINQLNSAKTYATRTILFLREDGTLKPVAIELSLPHSAGDLSAAVSQVVLPAKEGVESTIWLLAKAYVIVNDSCYHQLMSHWLNTHAAMEPFVIATHRHLSVLHPIYKLLTPHYRNNMNINALARQSLINANGIIETTFLPSKYSVEMSSAVYKNWVFTDQALPADLIKRGVAIKDPSTPHGVRLLIEDYPYAADGLEIWAAIKTWVQEYVPLYYARDDDVKNDSELQHWWKEAVEKGHGDLKDKPWWPKLQTLEDLVEVCLIIIWIASALHAAVNFGQYPYGGLIMNRPTASRRLLPEKGTPEYEEMINNHEKAYLRTITSKLPTLISLSVIEILSTHASDEVYLGQRDNPHWTSDSKALQAFQKFGNKLKEIEEKLVRRNNDPSLQGNRLGPVQLPYTLLYPSSEEGLTFRGIPNSISI,0.81,-0.09151498112135023,s^(-1),wildtype,SABIO, +train_WT_idx001228,train,kcat,esmc,5,WT,1228,1.1.1.209,Mus musculus,nadph,CCCCC/C=C\C/C=C\CCCCCCCC(=O)[O-],MFSAGHKIKGTVVLMPKNELEVNPDGSAVDNLNAFLGRSVSLQLISATKADAHGKGKVGKDTFLEGINTSLPTLGAGESAFNIHFEWDGSMGIPGAFYIKNYMQVEFFLKSLTLEAISNQGTIRFVCNSWVYNTKLYKSVRIFFANHTYVPSETPAPLVSYREEELKSLRGNGTGERKEYDRIYDYDVYNDLGNPDKSEKLARPVLGGSSTFPYPRRGRTGRGPTVTDPNTEKQGEVFYVPRDENLGHLKSKDALEIGTKSLSQIVQPAFESAFDLKSTPIEFHSFQDVHDLYEGGIKLPRDVISTIIPLPVIKELYRTDGQHILKFPQPHVVQVSQSAWMTDEEFAREMIAGVNPCVIRGLEEFPPKSNLDPAIYGDQSSKITADSLDLDGYTMDEALGSRRLFMLDYHDIFMPYVRQINQLNSAKTYATRTILFLREDGTLKPVAIELSLPHSAGDLSAAVSQVVLPAKEGVESTIWLLAKAYVIVNDSCYHQLMSHWLNTHAAMEPFVIATHRHLSVLHPIYKLLTPHYRNNMNINALARQSLINANGIIETTFLPSKYSVEMSSAVYKNWVFTDQALPADLIKRGVAIKDPSTPHGVRLLIEDYPYAADGLEIWAAIKTWVQEYVPLYYARDDDVKNDSELQHWWKEAVEKGHGDLKDKPWWPKLQTLEDLVEVCLIIIWIASALHAAVNFGQYPYGGLIMNRPTASRRLLPEKGTPEYEEMINNHEKAYLRTITSKLPTLISLSVIEILSTHASDEVYLGQRDNPHWTSDSKALQAFQKFGNKLKEIEEKLVRRNNDPSLQGNRLGPVQLPYTLLYPSSEEGLTFRGIPNSISI,309.665,2.490892121837754,s^(-1),wildtype,SABIO, +train_WT_idx001230,train,kcat,esmc,5,WT,1230,1.1.1.209,Mus musculus,"5beta-pregnane-3,20-dione",O=[N+]([O-])c1ccc(O)c(O)c1,MSNEIPKPVAPAPDILRCAYAELVVTDLAKSRNFYVDVLGLHVSYEDENQIYLRSFEEFIHHNLVLTKGPVAALKAMAFRVRTPEDVDKAEAYYQELGCRTERRKDGFVKGIGDALRVEDPLGFPYEFFFETTHVERLHMRYDLYSAGELVRLDHFNQVTPDVPRGRKYLEDLGFRVTEDIQDDEGTTYAAWMHRKGTVHDTALTGGNGPRLHHVAFSTHEKHNIIQICDKMGALRISDRIERGPGRHGVSNAFYLYILDPDNHRIEIYTQDYYTGDPDNPTITWNVHDNQRRDWWGNPVVPSWYTEASKVLDLDGNVQEIIERTDDSELEVTIGADGFSFTRAGDEDGSYHGQASKGFKLGNQL,0.4,-0.3979400086720376,s^(-1),wildtype,SABIO, +train_WT_idx001231,train,kcat,esmc,5,WT,1231,1.1.1.209,Mus musculus,"5beta-pregnane-3,20-dione",O=C(O)Cc1ccc(O)c(O)c1,MSNEIPKPVAPAPDILRCAYAELVVTDLAKSRNFYVDVLGLHVSYEDENQIYLRSFEEFIHHNLVLTKGPVAALKAMAFRVRTPEDVDKAEAYYQELGCRTERRKDGFVKGIGDALRVEDPLGFPYEFFFETTHVERLHMRYDLYSAGELVRLDHFNQVTPDVPRGRKYLEDLGFRVTEDIQDDEGTTYAAWMHRKGTVHDTALTGGNGPRLHHVAFSTHEKHNIIQICDKMGALRISDRIERGPGRHGVSNAFYLYILDPDNHRIEIYTQDYYTGDPDNPTITWNVHDNQRRDWWGNPVVPSWYTEASKVLDLDGNVQEIIERTDDSELEVTIGADGFSFTRAGDEDGSYHGQASKGFKLGNQL,10.0,1.0,s^(-1),wildtype,BRENDA, +train_WT_idx001232,train,kcat,esmc,5,WT,1232,1.1.1.209,Mus musculus,nadp+,O=C(O)CCc1cccc([O-])c1O,MHAYLHCLSHSPLVGYVDPAQEVLDEVNGVIASARERIAAFSPELVVLFAPDHYNGFFYDVMPPFCLGVGATAIGDFGSAAGELPVPVELAEACAHAVMKSGIDLAVSYCMQVDHGFAQPLEFLLGGLDKVPVLPVFINGVATPLPGFQRTRMLGEAIGRFTSTLNKRVLFLGSGGLSHQPPVPELAKADAHMRDRLLGSGKDLPASERELRQQRVISAAEKFVEDQRTLHPLNPIWDNQFMTLLEQGRIQELDAVSNEELSAIAGKSTHEIKTWVAAFAAISAFGNWRSEGRYYRPIPEWIAGFGSLSARTEN,29.0,1.462397997898956,s^(-1),wildtype,SABIO, +train_WT_idx001233,train,kcat,esmc,5,WT,1233,1.1.1.209,Mus musculus,nadp+,[Fe+2],MAEAVLRVARRQLSQRGGSGAPILLRQMFEPVSCTFTYLLGDRESREAVLIDPVLETAPRDAQLIKELGLRLLYAVNTHCHADHITGSGLLRSLLPGCQSVISRLSGAQADLHIEDGDSIRFGRFALETRASPGHTPGCVTFVLNDHSMAFTGDALLIRGCGRTDFQQGCAKTLYHSVHEKIFTLPGDCLIYPAHDYHGFTVSTVEEERTLNPRLTLSCEEFVKIMGNLNLPKPQQIDFAVPANMRCGVQTPTA,104.0,2.0170333392987803,s^(-1),wildtype,SABIO, +train_WT_idx001234,train,kcat,esmc,5,WT,1234,1.1.1.209,Mus musculus,nadp+,Oc1ccccc1O,MKKGVLRPGHIQLRVLNLESALAHYRDLLGLIEVDRDDFGRVYLKAWTEVDKFSLVLREADEPGMDFMGFKVVDEDALRQLERDLMAYGCAVEQLPAGELNSCGRRVRFQAPSGHHFELYADKEYTGKWGVNEVNPEAWPRDLKGMAAVRFDHALMYGDELPATYDLFTKVLGFYLAEQVLDENGTRVAQFLSLSTKAHDVAFIHHPEKGRLHHVSFHLETWEDVLRAADLISMTDTSIDIGPTRHGLTHGKTIYFFDPSGNRNEVFCGGDYNYPDHKPVTWTTDQLGKAIFYHDRILNERFMTVLT,200.0,2.3010299956639813,s^(-1),wildtype,SABIO, +train_WT_idx001235,train,kcat,esmc,5,WT,1235,1.1.1.209,Mus musculus,nadp+,O=[N+]([O-])c1ccc(O)c(O)c1,MKKGVLRPGHIQLRVLNLESALAHYRDLLGLIEVDRDDFGRVYLKAWTEVDKFSLVLREADEPGMDFMGFKVVDEDALRQLERDLMAYGCAVEQLPAGELNSCGRRVRFQAPSGHHFELYADKEYTGKWGVNEVNPEAWPRDLKGMAAVRFDHALMYGDELPATYDLFTKVLGFYLAEQVLDENGTRVAQFLSLSTKAHDVAFIHHPEKGRLHHVSFHLETWEDVLRAADLISMTDTSIDIGPTRHGLTHGKTIYFFDPSGNRNEVFCGGDYNYPDHKPVTWTTDQLGKAIFYHDRILNERFMTVLT,1.4,0.14612803567823798,s^(-1),wildtype,SABIO, +train_WT_idx001237,train,kcat,esmc,5,WT,1237,1.1.1.209,Mus musculus,"5alpha-pregnan-3alpha,20alpha-diol",N[C@@H](CS)C(=O)O,MLTCNGSKSFQKFIKGVTNLMENGLFEEEIVCGIEKLLEELLEKKTWLPLDKQKANLTQYARHLLYEDPLKRFEVLALVWKDGQSTPLHDHDGTWGVEGVFSGRIMVKNFIQTKQLGNSLVYLTHTGNLYLGEGETDKVIPPADCHILEISKNESVITIHVYGKRLEKFKVYIPTEEKNVYMCETKYISYNS,2.0,0.3010299956639812,s^(-1),wildtype,SABIO, +train_WT_idx001238,train,kcat,esmc,5,WT,1238,1.1.1.209,Mus musculus,"5alpha-pregnan-3alpha,20alpha-diol",N[C@@H](CS)C(=O)O,MELYECIQDIFGGLKNPSVKDLATSLKQIPNAAKLSQPYIKEPDQYAYGRNAIYRNNELEIIVINIPPNKETTVHDHGQSIGCAMVLEGKLLNSIYRSTGEHAELSNSYFVHEGECLISTKGLIHKMSNPTSERMVSLHVYSPPLEDMTVFEEQKEVLENS,0.39,-0.4089353929735008,s^(-1),wildtype,SABIO, +train_WT_idx001239,train,kcat,esmc,5,WT,1239,1.1.1.209,Mus musculus,"5alpha-pregnan-3alpha,20alpha-diol",N[C@@H](CS)C(=O)O,MNSDSDLQIAGDILEVPHLLQAPREHPATVAEFAGLLRSVAADRSEWGHLVRYDATTRWYHRLRTGPGYEVWLLSWVPGQGSGRHDHGPSSGVWTVLEGTLTEHTERGTRALDAGTQRVFAPGYVHEVVNDALGPAVSLHVYYPGLTEMPMHSPQCSAAAVTTG,0.33,-0.4814860601221125,s^(-1),wildtype,SABIO, +train_WT_idx001240,train,kcat,esmc,5,WT,1240,1.1.1.209,Mus musculus,3alpha-hydroxy-5alpha-pregnan-20-one,N[C@@H](CS)C(=O)O,MGFEMKPEKEVLELISSKNQCKSNPNSVKKKNKNKNKKMMMTWRRKKIDSPADGITAVRRLFNTCKEVFSNGGPGVIPSEDKIQQLREILDDMKPEDVGLTPTMPYFRPNSGVEARSSPPITYLHLHQCDQFSIGIFCLPPSGVIPLHNHPGMTVFSKLLFGTMHIKSYDWVVDAPMRDSKTRLAKLKVDSTFTAPCNASILYPEDGGNMHRFTAITACAVLDVLGPPYCNPEGRHCTYFLEFPLDKLSSEDDDVLSSEEEKEGYAWLQERDDNPEDHTNVVGALYRGPKVED,9.84,0.9929950984313415,s^(-1),wildtype,SABIO, +train_WT_idx001241,train,kcat,esmc,5,WT,1241,1.1.1.209,Mus musculus,benzene dihydrodiol,N[C@@H](CS)C(=O)O,MGTDTVMSGRVRKDLSKTNPNGNIPENRSNSRKKIQRRSKKTLICPVQKLFDTCKKVFADGKSGTVPSQENIEMLRAVLDEIKPEDVGVNPKMSYFRSTVTGRSPLVTYLHIYACHRFSICIFCLPPSGVIPLHNHPEMTVFSKLLFGTMHIKSYDWVPDSPQPSSDTRLAKVKVDSDFTAPCDTSILYPADGGNMHCFTAKTACAVLDVIGPPYSDPAGRHCTYYFDYPFSSFSVDGVVVAEEEKEGYAWLKEREEKPEDLTVTALMYSGPTIKE,1.98,0.2966651902615311,s^(-1),wildtype,SABIO, +train_WT_idx001242,train,kcat,esmc,5,WT,1242,1.1.1.209,Mus musculus,17alpha-hydroxy-5alpha-androstan-3-one,[Fe+2],MLSRLFKAGEKVLSNLVSKKDIYMASRNQEKSPKVQELYDLCKETFTGKAPSPASMAIQKLCSVLDSVSPADVGLEEVSQDDDRGYGVSGVSRFNRVGRWAQPITFLDIHECDTFTMCIFCFPTSSVIPLHDHPEMAVFSKILYGSLHVKAYDWVEPPCIITQDKGVPGSLPARLAKLVSDKVITPQSEIPALYPKTGGNLHCFTALTPCAVLDILSPPYKESVGRSCSYYMDYPFSTFALENGMKKVDEGKEDEYAWLVQIDTPDDLHMRPGSYTGPTIRV,4.7,0.6720978579357175,s^(-1),wildtype,SABIO, +train_WT_idx001243,train,kcat,esmc,5,WT,1243,1.1.1.209,Mus musculus,"11beta,21-dihydroxy-5beta-pregnane-3,20-dione",O=C1O[C@H]([C@@H](O)CO)C([O-])=C1O,MPYFAQRLYNTCKASFSSDGPITEDALEKVRNVLEKIKPSDVGIEQDAQLARSRSGPLNERNGSNQSPPAIKYLHLHECDSFSIGIFCMPPSSMIPLHNHPGMTVLSKLVYGSMHVKSYDWLEPQLTEPEDPSQARPAKLVKDTEMTAQSPVTTLYPKSGGNIHCFKAITHCAILDILAPPYSSEHDRHCTYFRKSRREDLPGELEVDGEVVTDVTWLEEFQPPDDFVIRRIPYRGPVIRT,31.0,1.4913616938342726,s^(-1),wildtype,SABIO, +train_WT_idx001244,train,kcat,esmc,5,WT,1244,1.1.1.209,Mus musculus,"17alpha,21-dihydroxy-5beta-pregnane-3,11,20-trione",[Fe+2],MPYFIQRLFNTCKSSLSPNGPVSEEALDKVRNVLEKIKPSDVGLEQEAQLVRNWPGPGNERNGNHHSLPAIKYLQLHECDSFSIGIFCMPPGSIIPLHNHPGMTVLSKLVYGSMHVKSYDWAEPDQSELDDPLQARPAKLVKDIDMTSPSPATTLYPTTGGNIHCFKAITHCAIFDILSPPYSSTHGRHCNYFRKSPMLDLPGEIEVMNGEVISNVTWLEEYQPPDNFVIWRVPYRGPVIRK,7.9,0.8976270912904415,s^(-1),wildtype,SABIO, +train_WT_idx001245,train,kcat,esmc,5,WT,1245,1.1.1.209,Mus musculus,"androst-4-ene-3,17-dione",N[C@@H](CS)C(=O)O,MPYFAQRLYNTCKASFSSDGPITEDALEKVRNVLEKIKPSDVGIEQDAQLARSRSGPLNERNGSNQSPPAIKYLHLHECDSFSIGIFCMPPSSMIPLHNHPGMTVLSKLVYGSMHVKSYDWLEPQLTEPEDPSQARPAKLVKDTEMTAQSPVTTLYPKSGGNIHCFKAITHCAILDILAPPYSSEHDRHCTYFRKSRREDLPGELEVDGEVVTDVTWLEEFQPPDDFVIRRIPYRGPVIRT,23.8,1.376576957056512,s^(-1),wildtype,SABIO, +train_WT_idx001246,train,kcat,esmc,5,WT,1246,1.1.1.209,Mus musculus,"5beta-androstane-3,17-dione",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,MKTLCTHSLPKEKMPYLLRSGEGERYLFGRQVATVMANGRSTGDLFEIVLLSGGKGDAFPLHVHKDTHEGILVLDGKLELTLDGERYLLISGDYANIPAGTPHSYRMQSHRTRLVSYTMKGNVAHLYSVIGNPYDHAEHPPYASEEVSNERFAEAAAVADIVFLDEAKPACSAKLAELTELPDGAVPYVLESGEGDRLLTGDQLHRIVAAQKNTDGQFIVVSSEGPKGDRIVDHYHEYHTETFYCLEGQMTMWTDGQEIQLNPGDFLHVPANTVHSYRLDSHYTKMVGVLVPGLFEPFFRTLGDPYEGHIFPCEPQALRFDRILQNIEALDLKVMKP,3.75,0.5740312677277188,s^(-1),wildtype,SABIO, +train_WT_idx001247,train,kcat,esmc,5,WT,1247,1.1.1.209,Mus musculus,"5beta-androstane-3,17-dione",O=O,MTQTTHHTPDTARQADPFPVKGMDAVVFAVGNAKQAAHYYSTAFGMQLVAYSGPENGSRETASYVLTNGSARFVLTSVIKPATPWGHFLADHVAEHGDGVVDLAIEVPDARAAHAYAIEHGARSVAEPYELKDEHGTVVLAAIATYGKTRHTLVDRTGYDGPYLPGYVAAAPIVEPPAHRTFQAIDHCVGNVELGRMNEWVGFYNKVMGFTNMKEFVGDDIATEYSALMSKVVADGTLKVKFPINEPALAKKKSQIDEYLEFYGGAGVQHIALNTGDIVETVRTMRAAGVQFLDTPDSYYDTLGEWVGDTRVPVDTLRELKILADRDEDGYLLQIFTKPVQDRPTVFFEIIERHGSMGFGKGNFKALFEAIEREQEKRGNL,6.8,0.8325089127062363,s^(-1),wildtype,SABIO, +train_WT_idx001248,train,kcat,esmc,5,WT,1248,1.1.1.209,Mus musculus,"5alpha-androstane-3,17-dione",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-],MGRYRIRVATGAWLFSGSYNRVQLWLVGTRGEAELELQLRPARGEEEEFDHDVAEDLGLLQFVRLRKHHWLVDDAWFCDRITVQGPGACAEVAFPCYRWVQGEDILSLPEGTARLPGDNALDMFQKHREKELKDRQQIYCWATWKEGLPLTIAADRKDDLPPNMRFHEEKRLDFEWTLKAGALEMALKRVYTLLSSWNCLEDFDQIFWGQKSALAEKVRQCWQDDELFSYQFLNGANPMLLRRSTSLPSRLVLPSGMEELQAQLEKELQNGSLFEADFILLDGIPANVIRGEKQYLAAPLVMLKMEPNGKLQPMVIQIQPPNPSSPTPTLFLPSDPPLAWLLAKSWVRNSDFQLHEIQYHLLNTHLVAEVIAVATMRCLPGLHPIFKFLIPHIRYTMEINTRARTQLISDGGIFDKAVSTGGGGHVQLLRRAAAQLTYCSLCPPDDLADRGLLGLPGALYAHDALRLWEIIARYVEGIVHLFYQRDDIVKGDPELQAWCREITEVGLCQAQDRGFPVSFQSQSQLCHFLTMCVFTCTAQHAAINQGQLDWYAWVPNAPCTMRMPPPTTKEDVTMATVMGSLPDVRQACLQMAISWHLSRRQPDMVPLGHHKEKYFSGPKPKAVLNQFRTDLEKLEKEITARNEQLDWPYEYLKPSCIENSVTI,3.9633335,0.5980606181620431,s^(-1),wildtype,SABIO, +train_WT_idx001249,train,kcat,esmc,5,WT,1249,1.1.1.209,Mus musculus,3beta-hydroxyandrost-5-en-17-one,CCCCC[C@@H](/C=C/C=C\CCCCCCCC(=O)O)OO,MGRYRIRVATGAWLFSGSYNRVQLWLVGTRGEAELELQLRPARGEEEEFDHDVAEDLGLLQFVRLRKHHWLVDDAWFCDRITVQGPGACAEVAFPCYRWVQGEDILSLPEGTARLPGDNALDMFQKHREKELKDRQQIYCWATWKEGLPLTIAADRKDDLPPNMRFHEEKRLDFEWTLKAGALEMALKRVYTLLSSWNCLEDFDQIFWGQKSALAEKVRQCWQDDELFSYQFLNGANPMLLRRSTSLPSRLVLPSGMEELQAQLEKELQNGSLFEADFILLDGIPANVIRGEKQYLAAPLVMLKMEPNGKLQPMVIQIQPPNPSSPTPTLFLPSDPPLAWLLAKSWVRNSDFQLHEIQYHLLNTHLVAEVIAVATMRCLPGLHPIFKFLIPHIRYTMEINTRARTQLISDGGIFDKAVSTGGGGHVQLLRRAAAQLTYCSLCPPDDLADRGLLGLPGALYAHDALRLWEIIARYVEGIVHLFYQRDDIVKGDPELQAWCREITEVGLCQAQDRGFPVSFQSQSQLCHFLTMCVFTCTAQHAAINQGQLDWYAWVPNAPCTMRMPPPTTKEDVTMATVMGSLPDVRQACLQMAISWHLSRRQPDMVPLGHHKEKYFSGPKPKAVLNQFRTDLEKLEKEITARNEQLDWPYEYLKPSCIENSVTI,2.89,0.4608978427565479,s^(-1),wildtype,SABIO, +train_WT_idx001250,train,kcat,esmc,5,WT,1250,1.1.1.209,Mus musculus,3beta-hydroxyandrost-5-en-17-one 3-sulfate,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-],MGLYRIRVSTGASLYAGSNNQVQLWLVGQHGEAALGKRLWPARGKETELKVEVPEYLGPLLFVKLRKRHLLKDDAWFCNWISVQGPGAGDEVRFPCYRWVEGNGVLSLPEGTGRTVGEDPQGLFQKHREEELEERRKLYRWGNWKDGLILNMAGAKLYDLPVDERFLEDKRVDFEVSLAKGLADLAIKDSLNVLTCWKDLDDFNRIFWCGQSKLAERVRDSWKEDALFGYQFLNGANPVVLRRSAHLPARLVFPPGMEELQAQLEKELEGGTLFEADFSLLDGIKANVILCSQQHLAAPLVMLKLQPDGKLLPMVIQLQLPRTGSPPPPLFLPTDPPMAWLLAKCWVRSSDFQLHELQSHLLRGHLMAEVIVVATMRCLPSIHPIFKLIIPHLRYTLEINVRARTGLVSDMGIFDQIMSTGGGGHVQLLKQAGAFLTYSSFCPPDDLADRGLLGVKSSFYAQDALRLWEIIYRYVEGIVSLHYKTDVAVKDDPELQTWCREITEIGLQGAQDRGFPVSLQARDQVCHFVTMCIFTCTGQHASVHLGQLDWYSWVPNAPCTMRLPPPTTKDATLETVMATLPNFHQASLQMSITWQLGRRQPVMVAVGQHEEEYFSGPEPKAVLKKFREELAALDKEIEIRNAKLDMPYEYLRPSVVENSVAI,8.1,0.9084850188786497,s^(-1),wildtype,SABIO, +train_WT_idx001252,train,kcat,esmc,5,WT,1252,1.1.1.209,Mus musculus,4-androsten-3alpha-ol-17-one,Cc1cc([O-])cc(C(=O)O)c1O,MSFTEKPAVTKERKEFYSKLESHDLAPLWEVLNEVVTTKPKSNCAPHLWEFEVAKEFLMEAGTLITAKEAERRVLILENPGLKGLSRITTSLYAGLQLILPGEVAPTHRHSQSALRFVVDGGGACTSVDGERTTMQVGDFVITPPWAWHDHVNDSDKPMIWMDGLDLPMVTLFDTSFAEGYGEDIQEITRPNGDSLARYGANMLPVDFKQKGLSSPIFNYPYERSREALEAMKKANEWDPCHGLKMQYINPLDGMAAMPTISSFIQLLPKEFRTQTYRSTDATVFSVIEGQGKTRIGDKVFFWKAKDTFVVPSWYPVEHEASSDAVLFSYSDRVAQQKLGFWRESRN,51.63333,1.7129301350024555,s^(-1),wildtype,SABIO, +train_WT_idx001253,train,kcat,esmc,5,WT,1253,1.1.1.209,Mus musculus,4-androsten-3alpha-ol-17-one,O=C(O)c1cc([O-])cc(Br)c1O,MSFTEKPAVTKERKEFYSKLESHDLAPLWEVLNEVVTTKPKSNCAPHLWEFEVAKEFLMEAGTLITAKEAERRVLILENPGLKGLSRITTSLYAGLQLILPGEVAPTHRHSQSALRFVVDGGGACTSVDGERTTMQVGDFVITPPWAWHDHVNDSDKPMIWMDGLDLPMVTLFDTSFAEGYGEDIQEITRPNGDSLARYGANMLPVDFKQKGLSSPIFNYPYERSREALEAMKKANEWDPCHGLKMQYINPLDGMAAMPTISSFIQLLPKEFRTQTYRSTDATVFSVIEGQGKTRIGDKVFFWKAKDTFVVPSWYPVEHEASSDAVLFSYSDRVAQQKLGFWRESRN,10.21667,1.0093093658295222,s^(-1),wildtype,SABIO, +train_WT_idx001255,train,kcat,esmc,5,WT,1255,1.1.1.209,Mus musculus,4-androsten-3alpha-ol-17-one,O=C(O)c1cc([O-])cc(Br)c1O,MNTAPNTQSTSARAAYYRRIDAFALTPLWESLHALVPKTPTTAIEPALWRYAEVRPLLAESGELISAMEAERRVLILENPALRGQSAITQSLYAGLQLILPGEVAPAHRHSQSALRLVLEGETAFTAVDGERIPMTPGDFIITPAHTWHDHGNTGNDAVVWLDGLDIPLVRFFEAGFAEKAEESVQRVSRAEGDSLARYGSNLVPLDSRRDAAQPSRLCHYPYKHTRAALADLARGDADPHYGHALRFNNPETGHSPMPTIGTFIQLLPAGFETRTRRSTDSTIVCCLEGGGTAQVGERTFQFAQNDIFVIPSWSALRLQAGPETVLFSYSDRPVQQALGLWKEERI,13.88333,1.142493646750747,s^(-1),wildtype,SABIO, +train_WT_idx001256,train,kcat,esmc,5,WT,1256,1.1.1.209,Mus musculus,estrone,CC(C)c1cc([O-])cc(C(=O)O)c1O,MNTAPNTQSTSARAAYYRRIDAFALTPLWESLHALVPKTPTTAIEPALWRYAEVRPLLAESGELISAMEAERRVLILENPALRGQSAITQSLYAGLQLILPGEVAPAHRHSQSALRLVLEGETAFTAVDGERIPMTPGDFIITPAHTWHDHGNTGNDAVVWLDGLDIPLVRFFEAGFAEKAEESVQRVSRAEGDSLARYGSNLVPLDSRRDAAQPSRLCHYPYKHTRAALADLARGDADPHYGHALRFNNPETGHSPMPTIGTFIQLLPAGFETRTRRSTDSTIVCCLEGGGTAQVGERTFQFAQNDIFVIPSWSALRLQAGPETVLFSYSDRPVQQALGLWKEERI,2.15,0.33243845991560533,s^(-1),wildtype,SABIO, +train_WT_idx001257,train,kcat,esmc,5,WT,1257,1.1.1.209,Mus musculus,estrone,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MAHAMENSWTISKEYHIDEEVGFALPNPQENLPDFYNDWMFIAKHLPDLIESGQLRERVEKLNMLSIDHLTDHKSQRLARLVLGCITMAYVWGKGHGDVRKVLPRNIAVPYCQLSKKLELPPILVYADCVLANWKKKDPNKPLTYENMDVLFSFRDGDCSKGFFLVSLLVEIAAASAIKVIPTVFKAMQMQERDTLLKALLEIASCLEKALQVFHQIHDHVNPKAFFSVLRIYLSGWKGNPQLSDGLVYEGFWEDPKEFAGGSAGQSSVFQCFDVLLGIQQTAGGGHAAQFLQDMRRYMPPAHRNFLCSLESNPSVREFVLSKGDAGLREAYDACVKALVSLRSYHLQIVTKYILIPASQQPKENKTSEDPSKLEAKGTGGTDLMNFLKTVRSTTEKSLLKEG,6.061667,0.7825920745530848,s^(-1),wildtype,SABIO, +train_WT_idx001258,train,kcat,esmc,5,WT,1258,1.1.1.209,Mus musculus,(1s)-(+)-camphorquinone,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MALSKISPTEGSRRILEDHHIDEDVGFALPHPLVELPDAYSPWVLVARNLPVLIENGQLREEVEKLPTLSTDGLRGHRLQRLAHLALGYITMAYVWNRGDDDVRKVLPRNIAVPYCELSEKLGLPPILSYADCVLANWKKKDPNGPMTYENMDILFSFPGGDCDKGFFLVSLLVEIAASPAIKAIPTVSSAVERQDLKALEKALHDIATSLEKAKEIFKRMRDFVDPDTFFHVLRIYLSGWKCSSKLPEGLLYEGVWDTPKMFSGGSAGQSSIFQSLDVLLGIKHEAGKESPAEFLQEMREYMPPAHRNFLFFLESAPPVREFVISRHNEDLTKAYNECVNGLVSVRKFHLAIVDTYIMKPSKKKPTDGDKSEEPSNVESRGTGGTNPMTFLRSVKDTTEKALLSWP,14.545,1.162713725583078,s^(-1),wildtype,SABIO, +train_WT_idx001259,train,kcat,esmc,5,WT,1259,1.1.1.209,Mus musculus,"9,10-phenanthroquinone",N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MEPQSQSMTLEVPLSLGRYHISEEYGFLLPNPLEALPDHYKPWMEIALRLPHLIENRQLRAHVYRMPLLDCRFLKSYREQRLAHMALAAITMGFVWQEGEGQPQKVLPRSLAIPFVEVSRNLGLPPILVHSDLVLTNWTKRNPEGPLEISNLETIISFPGGESLRGFILVTVLVEKAAVPGLKALVQGMEAIRQHSQDTLLEALQQLRLSIQDITRALAQMHDYVDPDIFYSVIRIFLSGWKDNPAMPVGLVYEGVATEPLKYSGGSAAQSSVLHAFDEFLGIEHCKESVGFLHRMRDYMPPSHKAFLEDLHVAPSLRDYILASGPGDCLMAYNQCVEALGELRSYHINVVARYIISAATRARSRGLTNPSPHALEDRGTGGTAMLSFLKSVREKTMEALLCPGA,1.545333,0.18902207889317968,s^(-1),wildtype,SABIO, +train_WT_idx001262,train,kcat,esmc,5,WT,1262,1.1.1.209,Mus musculus,4-nitroacetophenone,N[C@H](Cc1c[nH]c2ccccc12)C(=O)O,MALSKISPTEGSRRILEDHHIDEDVGFALPHPLVELPDAYSPWVLVARNLPVLIENGQLREEVEKLPTLSTDGLRGHRLQRLAHLALGYITMAYVWNRGDDDVRKVLPRNIAVPYCELSEKLGLPPILSYADCVLANWKKKDPNGPMTYENMDILFSFPGGDCDKGFFLVSLLVEIAASPAIKAIPTVSSAVERQDLKALEKALHDIATSLEKAKEIFKRMRDFVDPDTFFHVLRIYLSGWKCSSKLPEGLLYEGVWDTPKMFSGGSAGQSSIFQSLDVLLGIKHEAGKESPAEFLQEMREYMPPAHRNFLFFLESAPPVREFVISRHNEDLTKAYNECVNGLVSVRKFHLAIVDTYIMKPSKKKPTDGDKSEEPSNVESRGTGGTNPMTFLRSVKDTTEKALLSWP,13.65283,1.1352226825851286,s^(-1),wildtype,SABIO, +train_WT_idx001264,train,kcat,esmc,5,WT,1264,1.1.1.209,Mus musculus,4-nitroacetophenone,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MRYTPEVSLDEYGVSLQNGFLPHSPPLKTMESPYYWPWEHIVSDLPDHIRFRTIRQAVETLPVLSTSKLQGEPEWRRAYLLLAYLTHAYIWGGEKPKDVLPPAISSPFLEVSSHLELPPCATYAALNLWNYATSDPNADLTDPDLLSVTASFTGTKDEEWFLMISVALEAKGAQLIPLMLDTIHAVSIDDAQLACDSLLALSEGLKELRKLLERMYEKNRPSVFYHQLRPLLAGSKNMASAGLPNGVFYDIGDGQGQWHQYSGGSNAQSSLIQTFDIFLGVEHIATGGMKTNDAVQPRAKNGFMQEMRNYMPGPHRRFLEMLTRVSNVRAYALSHKANSPIRDAYNAAVMSLGVFRDSHIQIVTRYIIMAAKAKPPTNESTQVNLATSTTTHMRDKNEKLTGGIHGTGGTDLIPFLKQTRDTTKATASYD,31.88667,1.50360916721608,s^(-1),wildtype,SABIO, +train_WT_idx001265,train,kcat,esmc,5,WT,1265,1.1.1.209,Mus musculus,4-nitroacetophenone,N[C@H](Cc1c[nH]c2ccccc12)C(=O)O,MRYTPEVSLDEYGVSLQNGFLPHSPPLKTMESPYYWPWEHIVSDLPDHIRFRTIRQAVETLPVLSTSKLQGEPEWRRAYLLLAYLTHAYIWGGEKPKDVLPPAISSPFLEVSSHLELPPCATYAALNLWNYATSDPNADLTDPDLLSVTASFTGTKDEEWFLMISVALEAKGAQLIPLMLDTIHAVSIDDAQLACDSLLALSEGLKELRKLLERMYEKNRPSVFYHQLRPLLAGSKNMASAGLPNGVFYDIGDGQGQWHQYSGGSNAQSSLIQTFDIFLGVEHIATGGMKTNDAVQPRAKNGFMQEMRNYMPGPHRRFLEMLTRVSNVRAYALSHKANSPIRDAYNAAVMSLGVFRDSHIQIVTRYIIMAAKAKPPTNESTQVNLATSTTTHMRDKNEKLTGGIHGTGGTDLIPFLKQTRDTTKATASYD,6.226667,0.7942556404235808,s^(-1),wildtype,SABIO, +train_WT_idx001266,train,kcat,esmc,5,WT,1266,1.1.1.21,Candida tenuis,nadh,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MALKEKSHLENPRSILEKFHVSEEFGFVLSDPLVELPEYYAPWMKIATELTSLIETKQLHAEVQKLPLLTIDQLQGHRELRLAHLALGFITMGYVWQEGDKNAAKILPKKIAVPFCQISEKLDLPPVLVYADCILANWKKKDPNRPMDLENLDTIVSLPGGDNSKAFFLVSLLVELAAASAVKVIPVIMDALSREDASSLQIALHELTSSVQKTQDAFTLIHDHVDSTCYYETLRIFLSGWKDNPLLPDGLLYEGVWKTPKEFSGGSAAQSTIIQCFDLLLGIQHSSRDEAAANFLKRMRDYMPPAHRDFLQLVASGPTVRPFVLSKGDPDLQKAFDKCVSALVALRNYHLKVVAKYIVWPGQKLQREENQKEGLQKELVALEKGTGGTGFMQFLKTVRDSTRKSLLKEY,2.9058335,0.46327072623769894,s^(-1),wildtype,SABIO, +train_WT_idx001267,train,kcat,esmc,5,WT,1267,1.1.1.21,Candida tenuis,nadh,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MALLMNPLSNLETYNISEDLGFILEDPLEELPDPYQPWIRLAKNLPSLIDDQQLRDEVKKLPELSICHLQGHKELRLAHLALGCITMGYVWEGGDKDVTQVLPRIIAVPFCEISKKLGLPPIMVYADCVLANWKKKDPSGPMTYDNMETLFAFPGGDCSKGFFLVSLLVERAAASAVKVIPDIFDAIINKNCNVLKEGLRTVSSSLREAEQTFHLVHEYVDPIDFFKILRIYLSGWKGNSLLPEGLKYEGVWNNPRKFSGGSAAQSSIIQCFDALLGIQHGSVHENSSAQFLQEMRDYMPPSHKAFLEAVASGPSVREFILSSKDADLKKIYDECVRALVDLRNYHLKVVAKYIIIPSSQLKNNANRKEVKEDEEKGTGGTDLMSFLKSVRDTTKKACL,18.9875,1.2784677868708427,s^(-1),wildtype,SABIO, +train_WT_idx001268,train,kcat,esmc,5,WT,1268,1.1.1.21,Candida tenuis,nadh,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MELDKEEPEKPLPFTLRRFCISEDFGFLLPNPLTELPDDYRPWMEIASNLPQLIESCQLRARVDKMPLLSCQSLKSYREQHLAHLVLSFITMGYVWQGGEKNTVQVLPRNLALPFVEVSQSLGLPAILVHSDFVLVNWKKKNPDGPLEIGNLDTIVSLPGGDSLKGFILVTWLVEKAAVPGIKALVQAVNAILQSKEDSLCQAMQQLAGSIDEMTWALRQMHDYVDPAIFYAVIRIFLSGWKDNSAMPEGLIYEGISAEPLKYSGGSAAQSTALQVFDELLGIHHNKQSAAFLHRMRNYMPPLHKAFIEEIRAAPSLRQHILSSENSQLYGAYNKCVTALVELRTHHIIIVTKYIITAAANAKANRGKPDQQLGHLPGPPQSLEKRGTGGSGILSFLKSVRDTTKEAMINRGI,4.318333,0.6353161290788698,s^(-1),wildtype,SABIO, +train_WT_idx001269,train,kcat,esmc,5,WT,1269,1.1.1.21,Candida tenuis,nadh,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,METQNMNLKKPMLFTLEKFHISEDYGFILPDPLQELSHYYMPWMEIASNLPLMIENHELRVRVDTMPLLSCHFLKGHREQYLAHLLLSCITMGYVWQEGEKHIPKVLPRNLALPFVEISRTLGLPPILVHSDLVLTNWKKKDPNGPLEIRNLDTIVSFPGGESLKGFVLVTLLVEKAAVPGIKALVKAINAILQSNEDVLLQALQQLRTSIDEMAKALRQMHDYVDPAIFYAVIRIFLSGWQDNPAIPDGLIYEGVSEEPLKYSGGSAAQSTVFHAFDELLGVCHSKESTTFLHRMREYMPPSHRAFLEEIHSAPSLKEFILSSRSCLLHEAYNQCVKALAELRSHHINIVAKYLLTGAAKAKDGGLDCLTGPPQALAEKGTGGTVVFSFLKSVRNTTLEGIID,0.9,-0.045757490560675115,s^(-1),wildtype,SABIO, +train_WT_idx001270,train,kcat,esmc,5,WT,1270,1.1.1.21,Candida tenuis,nadh,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MENQDINPKEFYVSEQYGFILQDPLEKLPEYYKPWMTIAGDLCNLIKNKQIREAVRQMPELSLKYLSGHREQRLARLILGHIVMGYVWQDGEQGAVKVLPRCLAVPYFTLSEVLGMPPILVHADLVLANWRRKNPHGPLTMENLTTIVSLPGGDSLQGFALVTLMVEVAAIPGVQAVCQAVNSLVCQDEPRLLQALKDLTESINRMSDALKLMHDYVDSDIFYNTIRLFLSGWKDNPSMPEGLRYEGVAETPFSFSGGSAAQSSVFQAFDELLGIKHRSDSADFLLRMREYMPPAHRHFVERIGKAPSLPGYVQESGDPELLSAFNECVLSLTDFRSLHIRIVCKYVSAAGNRSKMLGKMEQHLHERGTGGSNIMSFLKNVRGTCKEGVLNNDTQEDC,2.201667,0.34275163298326045,s^(-1),wildtype,SABIO, +train_WT_idx001271,train,kcat,esmc,5,WT,1271,1.1.1.21,Candida tenuis,nadh,OCCc1c[nH]c2ccccc12,MAHAMENSWTISKEYHIDEEVGFALPNPQENLPDFYNDWMFIAKHLPDLIESGQLRERVEKLNMLSIDHLTDHKSQRLARLVLGCITMAYVWGKGHGDVRKVLPRNIAVPYCQLSKKLELPPILVYADCVLANWKKKDPNKPLTYENMDVLFSFRDGDCSKGFFLVSLLVEIAAASAIKVIPTVFKAMQMQERDTLLKALLEIASCLEKALQVFHQIHDHVNPKAFFSVLRIYLSGWKGNPQLSDGLVYEGFWEDPKEFAGGSAGQSSVFQCFDVLLGIQQTAGGGHAAQFLQDMRRYMPPAHRNFLCSLESNPSVREFVLSKGDAGLREAYDACVKALVSLRSYHLQIVTKYILIPASQQPKENKTSEDPSKLEAKGTGGTDLMNFLKTVRSTTEKSLLKEG,3.5,0.5440680443502757,s^(-1),wildtype,SABIO, +train_WT_idx001272,train,kcat,esmc,5,WT,1272,1.1.1.21,Candida tenuis,nadh,O=O,MAHAMENSWTISKEYHIDEEVGFALPNPQENLPDFYNDWMFIAKHLPDLIESGQLRERVEKLNMLSIDHLTDHKSQRLARLVLGCITMAYVWGKGHGDVRKVLPRNIAVPYCQLSKKLELPPILVYADCVLANWKKKDPNKPLTYENMDVLFSFRDGDCSKGFFLVSLLVEIAAASAIKVIPTVFKAMQMQERDTLLKALLEIASCLEKALQVFHQIHDHVNPKAFFSVLRIYLSGWKGNPQLSDGLVYEGFWEDPKEFAGGSAGQSSVFQCFDVLLGIQQTAGGGHAAQFLQDMRRYMPPAHRNFLCSLESNPSVREFVLSKGDAGLREAYDACVKALVSLRSYHLQIVTKYILIPASQQPKENKTSEDPSKLEAKGTGGTDLMNFLKTVRSTTEKSLLKEG,3.55,0.5502283530550941,s^(-1),wildtype,SABIO, +train_WT_idx001273,train,kcat,esmc,5,WT,1273,1.1.1.21,Candida tenuis,nadh,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MEPHRPNVKTAVPLSLESYHISEEYGFLLPDSLKELPDHYRPWMEIANKLPQLIDAHQLQAHVDKMPLLSCQFLKGHREQRLAHLVLSFLTMGYVWQEGEAQPAEVLPRNLALPFVEVSRNLGLPPILVHSDLVLTNWTKKDPDGFLEIGNLETIISFPGGESLHGFILVTALVEKEAVPGIKALVQATNAILQPNQEALLQALQRLRLSIQDITKTLGQMHDYVDPDIFYAGIRIFLSGWKDNPAMPAGLMYEGVSQEPLKYSGGSAAQSTVLHAFDEFLGIRHSKESGDFLYRMRDYMPPSHKAFIEDIHSAPSLRDYILSSGQDHLLTAYNQCVQALAELRSYHITMVTKYLITAAAKAKHGKPNHLPGPPQALKDRGTGGTAVMSFLKSVRDKTLESILHPRG,0.103,-0.9871627752948278,s^(-1),wildtype,SABIO, +train_WT_idx001274,train,kcat,esmc,5,WT,1274,1.1.1.21,Candida tenuis,d-xylose,COc1ccc2[nH]cc(CC(N)C(=O)O)c2c1,MEPHRPNVKTAVPLSLESYHISEEYGFLLPDSLKELPDHYRPWMEIANKLPQLIDAHQLQAHVDKMPLLSCQFLKGHREQRLAHLVLSFLTMGYVWQEGEAQPAEVLPRNLALPFVEVSRNLGLPPILVHSDLVLTNWTKKDPDGFLEIGNLETIISFPGGESLHGFILVTALVEKEAVPGIKALVQATNAILQPNQEALLQALQRLRLSIQDITKTLGQMHDYVDPDIFYAGIRIFLSGWKDNPAMPAGLMYEGVSQEPLKYSGGSAAQSTVLHAFDEFLGIRHSKESGDFLYRMRDYMPPSHKAFIEDIHSAPSLRDYILSSGQDHLLTAYNQCVQALAELRSYHITMVTKYLITAAAKAKHGKPNHLPGPPQALKDRGTGGTAVMSFLKSVRDKTLESILHPRG,0.161,-0.7931741239681502,s^(-1),wildtype,SABIO, +train_WT_idx001275,train,kcat,esmc,5,WT,1275,1.1.1.21,Candida tenuis,d-xylose,Cc1ccc2[nH]cc(CC(N)C(=O)O)c2c1,MEPHRPNVKTAVPLSLESYHISEEYGFLLPDSLKELPDHYRPWMEIANKLPQLIDAHQLQAHVDKMPLLSCQFLKGHREQRLAHLVLSFLTMGYVWQEGEAQPAEVLPRNLALPFVEVSRNLGLPPILVHSDLVLTNWTKKDPDGFLEIGNLETIISFPGGESLHGFILVTALVEKEAVPGIKALVQATNAILQPNQEALLQALQRLRLSIQDITKTLGQMHDYVDPDIFYAGIRIFLSGWKDNPAMPAGLMYEGVSQEPLKYSGGSAAQSTVLHAFDEFLGIRHSKESGDFLYRMRDYMPPSHKAFIEDIHSAPSLRDYILSSGQDHLLTAYNQCVQALAELRSYHITMVTKYLITAAAKAKHGKPNHLPGPPQALKDRGTGGTAVMSFLKSVRDKTLESILHPRG,0.36,-0.44369749923271273,s^(-1),wildtype,SABIO, +train_WT_idx001278,train,kcat,esmc,5,WT,1278,1.1.1.21,Rattus norvegicus,d-xylose,Cn1cc(C[C@@H](N)C(=O)O)c2ccccc21,MEPHRPNVKTAVPLSLESYHISEEYGFLLPDSLKELPDHYRPWMEIANKLPQLIDAHQLQAHVDKMPLLSCQFLKGHREQRLAHLVLSFLTMGYVWQEGEAQPAEVLPRNLALPFVEVSRNLGLPPILVHSDLVLTNWTKKDPDGFLEIGNLETIISFPGGESLHGFILVTALVEKEAVPGIKALVQATNAILQPNQEALLQALQRLRLSIQDITKTLGQMHDYVDPDIFYAGIRIFLSGWKDNPAMPAGLMYEGVSQEPLKYSGGSAAQSTVLHAFDEFLGIRHSKESGDFLYRMRDYMPPSHKAFIEDIHSAPSLRDYILSSGQDHLLTAYNQCVQALAELRSYHITMVTKYLITAAAKAKHGKPNHLPGPPQALKDRGTGGTAVMSFLKSVRDKTLESILHPRG,0.0052,-2.283996656365201,s^(-1),wildtype,SABIO, +train_WT_idx001279,train,kcat,esmc,5,WT,1279,1.1.1.21,Homo sapiens,nadph,N[C@H](Cc1c[nH]c2ccccc12)C(=O)O,MEPHRPNVKTAVPLSLESYHISEEYGFLLPDSLKELPDHYRPWMEIANKLPQLIDAHQLQAHVDKMPLLSCQFLKGHREQRLAHLVLSFLTMGYVWQEGEAQPAEVLPRNLALPFVEVSRNLGLPPILVHSDLVLTNWTKKDPDGFLEIGNLETIISFPGGESLHGFILVTALVEKEAVPGIKALVQATNAILQPNQEALLQALQRLRLSIQDITKTLGQMHDYVDPDIFYAGIRIFLSGWKDNPAMPAGLMYEGVSQEPLKYSGGSAAQSTVLHAFDEFLGIRHSKESGDFLYRMRDYMPPSHKAFIEDIHSAPSLRDYILSSGQDHLLTAYNQCVQALAELRSYHITMVTKYLITAAAKAKHGKPNHLPGPPQALKDRGTGGTAVMSFLKSVRDKTLESILHPRG,0.0103,-1.9871627752948278,s^(-1),wildtype,SABIO, +train_WT_idx001281,train,kcat,esmc,5,WT,1281,1.1.1.21,Homo sapiens,nadph,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MQEGTFFYSSKSGGSFGKTMETSNNHGPKQLPFTLKRFHISEEYGFILPNPLQELPPFYGPWMEIARQLPDLIEDHELRSCVDKMPLLSSQYLQGYRELVLAHLVLSSITMGYVWQEGEKGVAKILPRNLAIPFWEISQTLGVPPILLHMDFILVNWKKKDPYGNLDPIVHLPGGEASRGFMLISFLVENAAAPGIKAVAQAINGLLLFDNNMLEEALRELTNTFKAMMTTLKKIHDHVDPAVFYGVTRIFFSGWKDSPVLPDGLIYEGVSEKPLLYSGGSAAQSTTLHAFDELLGIQHCKESTAFLQRMREYMPRDHRAFIEEMQSLPPLRCHVVSCGSAVLRSAYNECVAALSELRTYHLTVVTKYVIIASHKAKGKPSAPGSVHTLSFLDETGTGGSRIASFLKSTRDAARKAVIMS,0.1583333,-0.8004277365252227,s^(-1),wildtype,SABIO, +train_WT_idx001282,train,kcat,esmc,5,WT,1282,1.1.1.21,Homo sapiens,nadph,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MPGSIQLSDYHVSRDTGFLLENPQEYLPDYFEPWNRVAKRMPDLVSRHSMREAVEEMPLLDHSRLTGYRQKRLAHMQLVLITSGYLWQEGDAGVVQRLPECVAVPLWHVSNKLGLKPVICHPDMCLANWKYTEDQRDIEVIYTVPGGSSSVWFFKVTCFVEMAFAKGLQSVQEVLDGVMEDDNVKVTSGLTGMTITVGNMQSAMKRMHEHLSVPTFYNTVRPYLCGWGGPSSPLPNGLIFEGVSEKPFQVIGGSTAQSTTLQLMDILLGVTHSPDKQAFLNEMRNYMPPGHRQLLLDVMDMPRKLTCMVADSEDSELTTAYSKCLAAVTQFRSYHIQMVTKYVVSASKKGSRENSYLANMGTGGTDLLPFLKALRDDTKKAVNQQ,0.5366667,-0.270295351713001,s^(-1),wildtype,SABIO, +train_WT_idx001283,train,kcat,esmc,5,WT,1283,1.1.1.21,Homo sapiens,nadph,Cc1ccc2[nH]cc(CC(N)C(=O)O)c2c1,MAHAMENSWTISKEYHIDEEVGFALPNPQENLPDFYNDWMFIAKHLPDLIESGQLRERVEKLNMLSIDHLTDHKSQRLARLVLGCITMAYVWGKGHGDVRKVLPRNIAVPYCQLSKKLELPPILVYADCVLANWKKKDPNKPLTYENMDVLFSFRDGDCSKGFFLVSLLVEIAAASAIKVIPTVFKAMQMQERDTLLKALLEIASCLEKALQVFHQIHDHVNPKAFFSVLRIYLSGWKGNPQLSDGLVYEGFWEDPKEFAGGSAGQSSVFQCFDVLLGIQQTAGGGHAAQFLQDMRRYMPPAHRNFLCSLESNPSVREFVLSKGDAGLREAYDACVKALVSLRSYHLQIVTKYILIPASQQPKENKTSEDPSKLEAKGTGGTDLMNFLKTVRSTTEKSLLKEG,3.78,0.5774917998372253,s^(-1),wildtype,SABIO, +train_WT_idx001284,train,kcat,esmc,5,WT,1284,1.1.1.21,Homo sapiens,nadph,N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O,MAHAMENSWTISKEYHIDEEVGFALPNPQENLPDFYNDWMFIAKHLPDLIESGQLRERVEKLNMLSIDHLTDHKSQRLARLVLGCITMAYVWGKGHGDVRKVLPRNIAVPYCQLSKKLELPPILVYADCVLANWKKKDPNKPLTYENMDVLFSFRDGDCSKGFFLVSLLVEIAAASAIKVIPTVFKAMQMQERDTLLKALLEIASCLEKALQVFHQIHDHVNPKAFFSVLRIYLSGWKGNPQLSDGLVYEGFWEDPKEFAGGSAGQSSVFQCFDVLLGIQQTAGGGHAAQFLQDMRRYMPPAHRNFLCSLESNPSVREFVLSKGDAGLREAYDACVKALVSLRSYHLQIVTKYILIPASQQPKENKTSEDPSKLEAKGTGGTDLMNFLKTVRSTTEKSLLKEG,0.025,-1.6020599913279623,s^(-1),wildtype,SABIO, +train_WT_idx001285,train,kcat,esmc,5,WT,1285,1.1.1.21,Homo sapiens,nadph,Nc1c(O)cccc1C(=O)O,MLTYGAPFNFPRWIDEHAHLLKPPVGNRQVWQDSDFIVTVVGGPNHRTDYHDDPLEEFFYQLRGNAYLNLWVDGRRERADLKEGDIFLLPPHVRHSPQRPEAGSACLVIERQRPAGMLDGFEWYCDACGHLVHRVEVQLKSIVTDLPPLFESFYASEDKRRCPHCGQVHPGRAA,8.65,0.9370161074648142,s^(-1),wildtype,SABIO, +train_WT_idx001286,train,kcat,esmc,5,WT,1286,1.1.1.21,Homo sapiens,nadph,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1,MDIIFGRNRKEQLEPVRAKVTGKIPAWLQGTLLRNGPGMHTVGESRYNHWFDGLALLHSFTIRDGEVYYRSKYLRSDTYNTNIEANRIVVSEFGTMAYPDPCKNIFSKAFSYLSHTIPDFTDNCLINIMKCGEDFYATSETNYIRKINPQTLETLEKVDYRKYVAVNLATSHPHYDEAGNVLNMGTSIVEKGKTKYVIFKIPATVPEGKKQGKSPWKHTEVFCSIPSRSLLSPSYYHSFGVTENYVIFLEQPFRLDILKMATAYIRRMSWASCLAFHREEKTYIHIIDQRTRQPVQTKFYTDAMVVFHHVNAYEEDGCIVFDVIAYEDNSLYQLFYLANLNQDFKENSRLTSVPTLRRFAVPLHVDKNAEVGTNLIKVASTTATALKEEDGQVYCQPEFLYEGLELPRVNYAHNGKQYRYVFATGVQWSPIPTKIIKYDILTKSSLKWREDDCWPAEPLFVPAPGAKDEDDGVILSAIVSTDPQKLPFLLILDAKSFTELARASVDVDMHMDLHGLFITDMDWDTKKQAASEEQRDRASDCHGAPLT,4.2555,0.6289505948515335,s^(-1),wildtype,SABIO, +train_WT_idx001288,train,kcat,esmc,5,WT,1288,1.1.1.21,Homo sapiens,nadph,CCC[N+](=O)[O-],MHFPGHSSKKEESAQAALTKLNSWFPTTKNPVIISAPMYLIANGTLAAEVSKAGGIGFVAGGSDFRPGSSHLTALSTELASARSRLGLTDRPLTPLPGIGVGLILTHTISVPYVTDTVLPILIEHSPQAVWLFANDPDFEASSEPGAKGTAKQIIEALHASGFVVFFQVGTVKDARKAAADGADVIVAQGIDAGGHQLATGSGIVSLVPEVRDMLDREFKEREVVVVAAGGVADGRGVVGALGLGAEGVVLGTRFTVAVEASTPEFRRKVILETNDGGLNTVKSHFHDQINCNTIWHNVYDGRAVRNASYDDHAAGVPFEENHKKFKEAASSGDNSRAVTWSGTAVGLIKDQRPAGDIVRELREEAKERIKKIQAFAA,20.0,1.3010299956639813,s^(-1),wildtype,SABIO, +train_WT_idx001289,train,kcat,esmc,5,WT,1289,1.1.1.21,Homo sapiens,nadph,CCCC[N+](=O)[O-],MHFPGHSSKKEESAQAALTKLNSWFPTTKNPVIISAPMYLIANGTLAAEVSKAGGIGFVAGGSDFRPGSSHLTALSTELASARSRLGLTDRPLTPLPGIGVGLILTHTISVPYVTDTVLPILIEHSPQAVWLFANDPDFEASSEPGAKGTAKQIIEALHASGFVVFFQVGTVKDARKAAADGADVIVAQGIDAGGHQLATGSGIVSLVPEVRDMLDREFKEREVVVVAAGGVADGRGVVGALGLGAEGVVLGTRFTVAVEASTPEFRRKVILETNDGGLNTVKSHFHDQINCNTIWHNVYDGRAVRNASYDDHAAGVPFEENHKKFKEAASSGDNSRAVTWSGTAVGLIKDQRPAGDIVRELREEAKERIKKIQAFAA,6.2,0.7923916894982539,s^(-1),wildtype,SABIO, 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sapiens,nadph,CC(=O)CO,MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFARTTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGKRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG,4.1,0.6127838567197355,s^(-1),wildtype,SABIO, +train_WT_idx001339,train,kcat,esmc,5,WT,1339,1.1.1.21,Homo sapiens,nadph,CC(=O)c1ccc(C)cc1,MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFARTTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGKRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG,6.3,0.7993405494535817,s^(-1),wildtype,SABIO, +train_WT_idx001340,train,kcat,esmc,5,WT,1340,1.1.1.21,Homo sapiens,nadph,CC(=O)c1ccc(F)cc1,MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFARTTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGKRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG,0.6,-0.22184874961635637,s^(-1),wildtype,SABIO, +train_WT_idx001341,train,kcat,esmc,5,WT,1341,1.1.1.21,Homo sapiens,nadph,CC(=O)c1ccc(O)c(C)c1,MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFARTTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGKRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG,5.4,0.7323937598229685,s^(-1),wildtype,SABIO, +train_WT_idx001343,train,kcat,esmc,5,WT,1343,1.1.1.21,Homo sapiens,nadph,Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C,MKEQITICGAGLVGSLLAVYLIERGFSVRVFEKRKDPRKNEADAGRSINLAISHRGIHALKDAQTGLEKEALKLAVPMYGRAIHDLHGHVSFQAYGEASQHINSIGRGALNKLLITTAENLGVHFLFEHTCTDYHAAGEQWLFSDITGNTVATQSKEIVIGADGAFSIVRSFLSKQQQPQPQIETLEYGYKELEIASAHTETITNNQALHIWPRERFMLIALPNEDGSYTATLFLPLKGEISFEALQSDQDIQLFFKKYFPDTENLFPDLTEQFYRHPTSKLFTIHSSNWFNAHTLLIGDAAHALVPFYGQGMNAGFEDCRILAEIIDGKSKTNWSEIFAEFYNQRKENADAISDLALQNFIEMRDHVADASFLLRKKIEKHLHQELEDAFIPQYTMVSFTDISYKEAMETGLLHQKILDEIMAIPDIEAAWPTEELKNKVITVTKKYI,2.15,0.33243845991560533,s^(-1),wildtype,SABIO, +train_WT_idx001344,train,kcat,esmc,5,WT,1344,1.1.1.21,Homo sapiens,nadph,Nc1ccccc1C(=O)C[C@H](N)C(=O)O,MDSSVIQRKKVAVIGGGLVGSLQACFLAKRNFQIDVYEAREDTRVATFTRGRSINLALSHRGRQALKAVGLEDQIVSQGIPMRARMIHSLSGKKSAIPYGTKSQYILSVSRENLNKDLLTAAEKYPNVKMHFNHRLLKCNPEEGMITVLGSDKVPKDVTCDLIVGCDGAYSTVRSHLMKKPRFDYSQQYIPHGYMELTIPPKNGDYAMEPNYLHIWPRNTFMMIALPNMNKSFTCTLFMPFEEFEKLLTSNDVVDFFQKYFPDAIPLIGEKLLVQDFFLLPAQPMISVKCSSFHFKSHCVLLGDAAHAIVPFFGQGMNAGFEDCLVFDELMDKFSNDLSLCLPVFSRLRIPDDHAISDLSMYNYIEMRAHVNSSWFIFQKNMERFLHAIMPSTFIPLYTMVTFSRIRYHEAVQRWHWQKKVINKGLFFLGSLIAISSTYLLIHYMSPRSFLRLRRPWNWIAHFRNTTCFPAKAVDSLEQISNLISR,0.24,-0.619788758288394,s^(-1),wildtype,SABIO, +train_WT_idx001345,train,kcat,esmc,5,WT,1345,1.1.1.21,Homo sapiens,nadph,Nc1ccccc1C(=O)C[C@H](N)C(=O)O,MTATDNARQVTIIGAGLAGTLVARLLARNGWQVNLFERRPDPRIETGARGRSINLALAERGAHALRLAGLEREVLAEAVMMRGRMVHVPGTPPNLQPYGRDDSEVIWSINRDRLNRILLDGAEAAGASIHFNLGLDSVDFARQRLTLSNVSGERLEKRFHLLIGADGCNSAVRQAMASVVDLGEHLETQPHGYKELQITPEASAQFNLEPNALHIWPHGDYMCIALPNLDRSFTVTLFLHHQSPAAQPASPCFAQLVDGHAARRFFQRQFPDLSPMLDSLEQDFEHHPTGKLATLRLTTWHVGGQAVLLGDAAHPMVPFHGQGMNCALEDAVALAEHLQSAADNASALAAFTAQRQPDALAIQAMALENYVEMSSKVASPTYLLERELGQIMAQRQPTRFIPRYSMVTFSRLPYAQAMARGQIQEQLLKFAVANHSDLTSINLDAVEHEVTRCLPPLSHLC,1.785,0.251638220448212,s^(-1),wildtype,SABIO, +train_WT_idx001346,train,kcat,esmc,5,WT,1346,1.1.1.21,Homo sapiens,nadph,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MTATDNARQVTIIGAGLAGTLVARLLARNGWQVNLFERRPDPRIETGARGRSINLALAERGAHALRLAGLEREVLAEAVMMRGRMVHVPGTPPNLQPYGRDDSEVIWSINRDRLNRILLDGAEAAGASIHFNLGLDSVDFARQRLTLSNVSGERLEKRFHLLIGADGCNSAVRQAMASVVDLGEHLETQPHGYKELQITPEASAQFNLEPNALHIWPHGDYMCIALPNLDRSFTVTLFLHHQSPAAQPASPCFAQLVDGHAARRFFQRQFPDLSPMLDSLEQDFEHHPTGKLATLRLTTWHVGGQAVLLGDAAHPMVPFHGQGMNCALEDAVALAEHLQSAADNASALAAFTAQRQPDALAIQAMALENYVEMSSKVASPTYLLERELGQIMAQRQPTRFIPRYSMVTFSRLPYAQAMARGQIQEQLLKFAVANHSDLTSINLDAVEHEVTRCLPPLSHLC,1.27,0.10380372095595687,s^(-1),wildtype,SABIO, +train_WT_idx001348,train,kcat,esmc,5,WT,1348,1.1.1.21,Homo sapiens,nadph,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MTEHLDVVIVGAGISGVSAAWHLQDRCPTKSYAILEKRESMGGTWDLFRYPGIRSDSDMYTLGFRFRPWTGRQAIADGKPILEYVKSTAAMYGIDRHIRFHHKVISADWSTAENRWTVHIQSHGTLSALTCEFLFLCSGYYNYDEGYSPRFAGSEDFVGPIIHPQHWPEDLDYDAKNIVVIGSGATAVTLVPALADSGAKHVTMLQRSPTYIVSQPDRDGIAEKLNRWLPETMAYTAVRWKNVLRQAAVYSACQKWPRRMRKMFLSLIQRQLPEGYDVRKHFGPHYNPWDQRLCLVPNGDLFRAIRHGKVEVVTDTIERFTATGIRLNSGRELPADIIITATGLNLQLFGGATATIDGQQVDITTTMAYKGMMLSGIPNMAYTVGYTNASWTLKADLVSEFVCRLLNYMDDNGFDTVVVERPGSDVEERPFMEFTPGYVLRSLDELPKQGSRTPWRLNQNYLRDIRLIRRGKIDDEGLRFAKRPAPVGV,0.017,-1.7695510786217261,s^(-1),wildtype,SABIO, +train_WT_idx001349,train,kcat,esmc,5,WT,1349,1.1.1.21,Homo sapiens,nadph,CC(=O)Cc1ccccc1,MTEHLDVVIVGAGISGVSAAWHLQDRCPTKSYAILEKRESMGGTWDLFRYPGIRSDSDMYTLGFRFRPWTGRQAIADGKPILEYVKSTAAMYGIDRHIRFHHKVISADWSTAENRWTVHIQSHGTLSALTCEFLFLCSGYYNYDEGYSPRFAGSEDFVGPIIHPQHWPEDLDYDAKNIVVIGSGATAVTLVPALADSGAKHVTMLQRSPTYIVSQPDRDGIAEKLNRWLPETMAYTAVRWKNVLRQAAVYSACQKWPRRMRKMFLSLIQRQLPEGYDVRKHFGPHYNPWDQRLCLVPNGDLFRAIRHGKVEVVTDTIERFTATGIRLNSGRELPADIIITATGLNLQLFGGATATIDGQQVDITTTMAYKGMMLSGIPNMAYTVGYTNASWTLKADLVSEFVCRLLNYMDDNGFDTVVVERPGSDVEERPFMEFTPGYVLRSLDELPKQGSRTPWRLNQNYLRDIRLIRRGKIDDEGLRFAKRPAPVGV,0.26,-0.585026652029182,s^(-1),wildtype,SABIO, +train_WT_idx001351,train,kcat,esmc,5,WT,1351,1.1.1.21,Homo sapiens,nadph,CCOc1ccc2ccc(=O)oc2c1,MLASGMLLVALLVCLTVMVLMSVWQQRKSKGKLPPGPTPLPFIGNYLQLNTEQMYNSLMKISERYGPVFTIHLGPRRVVVLCGHDAVREALVDQAEEFSGRGEQATFDWVFKGYGVVFSNGERAKQLRRFSIATLRDFGVGKRGIEERIQEEAGFLIDALRGTGGANIDPTFFLSRTVSNVISSIVFGDRFDYKDKEFLSLLRMMLGIFQFTSTSTGQLYEMFSSVMKHLPGPQQQAFQLLQGLEDFIAKKVEHNQRTLDPNSPRDFIDSFLIRMQEEEKNPNTEFYLKNLVMTTLNLFIGGTETVSTTLRYGFLLLMKHPEVEAKVHEEIDRVIGKNRQPKFEDRAKMPYMEAVIHEIQRFGDVIPMSLARRVKKDTKFRDFFLPKGTEVYPMLGSVLRDPSFFSNPQDFNPQHFLNEKGQFKKSDAFVPFSIGKRNCFGEGLARMELFLFFTTVMQNFRLKSSQSPKDIDVSPKHVGFATIPRNYTMSFLPR,0.1583333,-0.8004277365252227,s^(-1),wildtype,SABIO, +train_WT_idx001352,train,kcat,esmc,5,WT,1352,1.1.1.21,Homo sapiens,nadph,COc1ccc2ccc(=O)oc2c1,MLASGMLLVALLVCLTVMVLMSVWQQRKSKGKLPPGPTPLPFIGNYLQLNTEQMYNSLMKISERYGPVFTIHLGPRRVVVLCGHDAVREALVDQAEEFSGRGEQATFDWVFKGYGVVFSNGERAKQLRRFSIATLRDFGVGKRGIEERIQEEAGFLIDALRGTGGANIDPTFFLSRTVSNVISSIVFGDRFDYKDKEFLSLLRMMLGIFQFTSTSTGQLYEMFSSVMKHLPGPQQQAFQLLQGLEDFIAKKVEHNQRTLDPNSPRDFIDSFLIRMQEEEKNPNTEFYLKNLVMTTLNLFIGGTETVSTTLRYGFLLLMKHPEVEAKVHEEIDRVIGKNRQPKFEDRAKMPYMEAVIHEIQRFGDVIPMSLARRVKKDTKFRDFFLPKGTEVYPMLGSVLRDPSFFSNPQDFNPQHFLNEKGQFKKSDAFVPFSIGKRNCFGEGLARMELFLFFTTVMQNFRLKSSQSPKDIDVSPKHVGFATIPRNYTMSFLPR,0.037,-1.431798275933005,s^(-1),wildtype,SABIO, +train_WT_idx001355,train,kcat,esmc,5,WT,1355,1.1.1.21,Homo sapiens,nadph,COc1ccc2[nH]cc(CCN=C(C)O)c2c1,MALSQSVPFSATELLLASAIFCLVFWVLKGLRPRVPKGLKSPPEPWGWPLLGHVLTLGKNPHLALSRMSQRYGDVLQIRIGSTPVLVLSRLDTIRQALVRQGDDFKGRPDLYTSTLITDGQSLTFSTDSGPVWAARRRLAQNALNTFSIASDPASSSSCYLEEHVSKEAKALISRLQELMAGPGHFDPYNQVVVSVANVIGAMCFGQHFPESSDEMLSLVKNTHEFVETASSGNPLDFFPILRYLPNPALQRFKAFNQRFLWFLQKTVQEHYQDFDKNSVRDITGALFKHSKKGPRASGNLIPQEKIVNLVNDIFGAGFDTVTTAISWSLMYLVTKPEIQRKIQKELDTVIGRERRPRLSDRPQLPYLEAFILETFRHSSFLPFTIPHSTTRDTTLNGFYIPKKCCVFVNQWQVNHDPELWEDPSEFRPERFLTADGTAINKPLSEKMMLFGMGKRRCIGEVLAKWEIFLFLAILLQQLEFSVPPGVKVDLTPIYGLTMKHARCEHVQARLRFSIN,0.1766667,-0.7528453031765261,s^(-1),wildtype,SABIO, +train_WT_idx001356,train,kcat,esmc,5,WT,1356,1.1.1.21,Homo sapiens,nadph,COc1ccc2[nH]cc(CCN=C(C)O)c2c1,MGTSLSPNDPWPLNPLSIQQTTLLLLLSVLATVHVGQRLLRQRRRQLRSAPPGPFAWPLIGNAAAVGQAAHLSFARLARRYGDVFQIRLGSCPIVVLNGERAIHQALVQQGSAFADRPAFASFRVVSGGRSMAFGHYSEHWKVQRRAAHSMMRNFFTRQPRSRQVLEGHVLSEARELVALLVRGSADGAFLDPRPLTVVAVANVMSAVCFGCRYSHDDPEFRELLSHNEEFGRTVGAGSLVDVMPWLQYFPNPVRTVFREFEQLNRNFSNFILDKFLRHCESLRPGAAPRDMMDAFILSAEKKAAGDSHGGGARLDLENVPATITDIFGASQDTLSTALQWLLLLFTRYPDVQTRVQAELDQVVGRDRLPCMGDQPNLPYVLAFLYEAMRFSSFVPVTIPHATTANTSVLGYHIPKDTVVFVNQWSVNHDPLKWPNPENFDPARFLDKDGLINKDLTSRVMIFSVGKRRCIGEELSKMQLFLFISILAHQCDFRANPNEPAKMNFSYGLTIKPKSFKVNVTLRESMELLDSAVQNLQAKETCQ,0.0885,-1.0530567293021746,s^(-1),wildtype,SABIO, +train_WT_idx001357,train,kcat,esmc,5,WT,1357,1.1.1.21,Homo sapiens,nadph,CCOc1ccc2nc3ccc(=O)cc-3oc2c1,MALSQSVPFSATELLLASAIFCLVFWVLKGLRPRVPKGLKSPPEPWGWPLLGHVLTLGKNPHLALSRMSQRYGDVLQIRIGSTPVLVLSRLDTIRQALVRQGDDFKGRPDLYTSTLITDGQSLTFSTDSGPVWAARRRLAQNALNTFSIASDPASSSSCYLEEHVSKEAKALISRLQELMAGPGHFDPYNQVVVSVANVIGAMCFGQHFPESSDEMLSLVKNTHEFVETASSGNPLDFFPILRYLPNPALQRFKAFNQRFLWFLQKTVQEHYQDFDKNSVRDITGALFKHSKKGPRASGNLIPQEKIVNLVNDIFGAGFDTVTTAISWSLMYLVTKPEIQRKIQKELDTVIGRERRPRLSDRPQLPYLEAFILETFRHSSFLPFTIPHSTTRDTTLNGFYIPKKCCVFVNQWQVNHDPELWEDPSEFRPERFLTADGTAINKPLSEKMMLFGMGKRRCIGEVLAKWEIFLFLAILLQQLEFSVPPGVKVDLTPIYGLTMKHARCEHVQARLRFSIN,0.0185,-1.7328282715969863,s^(-1),wildtype,SABIO, +train_WT_idx001360,train,kcat,esmc,5,WT,1360,1.1.1.21,Homo sapiens,p-nitrobenzaldehyde,Oc1ccc2c(cc3ccc4cccc5ccc2c3c45)c1O,MGTSLSPNDPWPLNPLSIQQTTLLLLLSVLATVHVGQRLLRQRRRQLRSAPPGPFAWPLIGNAAAVGQAAHLSFARLARRYGDVFQIRLGSCPIVVLNGERAIHQALVQQGSAFADRPAFASFRVVSGGRSMAFGHYSEHWKVQRRAAHSMMRNFFTRQPRSRQVLEGHVLSEARELVALLVRGSADGAFLDPRPLTVVAVANVMSAVCFGCRYSHDDPEFRELLSHNEEFGRTVGAGSLVDVMPWLQYFPNPVRTVFREFEQLNRNFSNFILDKFLRHCESLRPGAAPRDMMDAFILSAEKKAAGDSHGGGARLDLENVPATITDIFGASQDTLSTALQWLLLLFTRYPDVQTRVQAELDQVVGRDRLPCMGDQPNLPYVLAFLYEAMRFSSFVPVTIPHATTANTSVLGYHIPKDTVVFVNQWSVNHDPLKWPNPENFDPARFLDKDGLINKDLTSRVMIFSVGKRRCIGEELSKMQLFLFISILAHQCDFRANPNEPAKMNFSYGLTIKPKSFKVNVTLRESMELLDSAVQNLQAKETCQ,0.012833335,-1.8916604688092846,s^(-1),wildtype,SABIO, +train_WT_idx001361,train,kcat,esmc,5,WT,1361,1.1.1.21,Homo sapiens,p-nitrobenzaldehyde,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MGTSLSPNDPWPLNPLSIQQTTLLLLLSVLATVHVGQRLLRQRRRQLRSAPPGPFAWPLIGNAAAVGQAAHLSFARLARRYGDVFQIRLGSCPIVVLNGERAIHQALVQQGSAFADRPAFASFRVVSGGRSMAFGHYSEHWKVQRRAAHSMMRNFFTRQPRSRQVLEGHVLSEARELVALLVRGSADGAFLDPRPLTVVAVANVMSAVCFGCRYSHDDPEFRELLSHNEEFGRTVGAGSLVDVMPWLQYFPNPVRTVFREFEQLNRNFSNFILDKFLRHCESLRPGAAPRDMMDAFILSAEKKAAGDSHGGGARLDLENVPATITDIFGASQDTLSTALQWLLLLFTRYPDVQTRVQAELDQVVGRDRLPCMGDQPNLPYVLAFLYEAMRFSSFVPVTIPHATTANTSVLGYHIPKDTVVFVNQWSVNHDPLKWPNPENFDPARFLDKDGLINKDLTSRVMIFSVGKRRCIGEELSKMQLFLFISILAHQCDFRANPNEPAKMNFSYGLTIKPKSFKVNVTLRESMELLDSAVQNLQAKETCQ,0.01133333,-1.9456424654110973,s^(-1),wildtype,SABIO, +train_WT_idx001363,train,kcat,esmc,5,WT,1363,1.1.1.21,Homo sapiens,d-xylose,CCc1cccc2cc(C(O)CNC(C)(C)C)oc12,MGLLIGDDLWAVVIFTAIFLLLVDLVHRHKFWTAHYPPGPVPLPGLGNLLQVDFENMPYSLYKLRSRYGDVFSLQIAWKPVVVINGLKAVRELLVTYGEDTADRPLLPIYNHLGYGNKSKGVVLAPYGPEWREQRRFSVSTLRDFGVGKKSLEQWVTEEAGHLCDTFAKEAEHPFNPSILLSKAVSNVIASLVYARRFEYEDPFFNRMLKTLKESFGEDTGFMAEVLNAIPILLQIPGLPGKVFPKLNSFIALVDKMLIEHKKSWDPAQPPRDMTDAFLAEMQKAKGNPESSFNDENLRLVVIDLFMAGMVTTSTTLSWALLLMILHPDVQRRVHEEIDEVIGQVRRPEMADQARMPFTNAVIHEVQRFADIVPTNIPHMTSRDIKFQGFLIPKGTTLIPNLSSVLKDETVWEKPLRFHPEHFLDAQGNFVKHEAFMPFSAGRRACLGEPLARMELFLFFTCLLQRFSFSVLAGRPRPSTHGVYALPVTPQPYQLCAVAR,0.105,-0.978810700930062,s^(-1),wildtype,SABIO, +train_WT_idx001364,train,kcat,esmc,5,WT,1364,1.1.1.21,Homo sapiens,d-xylose,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MELLAGTGLWPMAIFTVIFILLVDLMHRRQRWTSRYPPGPVPWPVLGNLLQVDLCNMPYSMYKLQNRYGDVFSLQMGWKPVVVINGLKAVQELLVTCGEDTADRPEMPIFQHIGYGHKAKGVVLAPYGPEWREQRRFSVSTLRNFGVGKKSLEQWVTDEASHLCDALTAEAGRPLDPYTLLNKAVCNVIASLIYARRFDYGDPDFIKVLKILKESMGEQTGLFPEVLNMFPVLLRIPGLADKVFPGQKTFLTMVDNLVTEHKKTWDPDQPPRDLTDAFLAEIEKAKGNPESSFNDANLRLVVNDLFGAGMVTTSITLTWALLLMILHPDVQCRVQQEIDEVIGQVRHPEMADQAHMPFTNAVIHEVQRFADIVPMNLPHKTSRDIEVQGFLIPKGTTLIPNLSSVLKDETVWEKPLRFHPEHFLDAQGNFVKHEAFMPFSAGRRACLGEPLARMELFLFFTCLLQRFSFSVPTGQPRPSDYGVFAFLLSPSPYQLCAFKR,0.1333333,-0.8750613719653342,s^(-1),wildtype,SABIO, +train_WT_idx001365,train,kcat,esmc,5,WT,1365,1.1.1.21,Homo sapiens,d-xylose,CC1(C)[C@H](C(=O)O[C@H](C#N)c2cccc(Oc3ccccc3)c2)[C@@H]1C=C(Br)Br,MDLVMLLVLTLTCLILLSIWRQSSGRGKLPPGPIPLPIIGNIFQLNVKNITQSLTSFSKVYGPVFTLYFGTKPTVILHGYEAVKEALIDHGEEFAERGSFPVAEKINKDLGIVFSHGNRWKEIRRFTLTTLRNLGMGKRNIEDRVQEEARCLVEELRKTNGSPCDPTFILGCAPCNVICSIIFQNRFDYKDQDFLNLMEKLNENMKILSSPWTQFCSFFPVLIDYCPGSHTTLAKNVYHIRNYLLKKIKEHQESLDVTNPRDFIDYYLIKWKQENHNPHSEFTLENLSITVTDLFGAGTETTSTTLRYALLLLLKCPEVTAKVQEEIDRVVGKHRSPCMQDRSRMPYTDAHDHEVQRFIDLIPTNLPHAVTCDIKFRNYLIPKGTTIITSLSSVLHDSKEFPDPEIFDPGHFLDGNGKFKKSDYFMPFSAGKRMCAGEGLARMELFLFLTTILQNFKLKSVLHPKDIDTTPVFNGFASLPPFYELCFIPL,2.5,0.3979400086720376,s^(-1),wildtype,SABIO, +train_WT_idx001366,train,kcat,esmc,5,WT,1366,1.1.1.21,Homo sapiens,d-xylose,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MEPFVVLVLCLSFMLLFSLWRQSCRRRKLPPGPTPLPIIGNMLQIDVKDICKSFTNFSKVYGPVFTVYFGMNPIVVFHGYEAVKEALIDNGEEFSGRGNSPISQRITKGLGIISSNGKRWKEIRRFSLTTLRNFGMGKRSIEDRVQEEAHCLVEELRKTKASPCDPTFILGCAPCNVICSVVFQKRFDYKDQNFLTLMKRFNENFRILNSPWIQVCNNFPLLIDCFPGTHNKVLKNVALTRSYIREKVKEHQASLDVNNPRDFIDCFLIKMEQEKDNQKSEFNIENLVGTVADLFVAGTETTSTTLRYGLLLLLKHPEVTAKVQEEIDHVIGRHRSPCMQDRSHMPYTDAVVHEIQRYSDLVPTGVPHAVTTDTKFRNYLIPKGTTIMALLTSVLHDDKEFPNPNIFDPGHFLDKNGNFKKSDYFMPFSAGKRICAGEGLARMELFLFLTTILQNFNLKSVDDLKNLNTTAVTKGIVSLPPSYQICFIPV,0.7116667,-0.14772335501695835,s^(-1),wildtype,SABIO, +train_WT_idx001367,train,kcat,esmc,5,WT,1367,1.1.1.21,Homo sapiens,d-xylose,CC1(C)[C@H](C(=O)O[C@H](C#N)c2cccc(Oc3ccccc3)c2)[C@@H]1C=C(Br)Br,MDPFVVLVLCLSCLLLLSIWRQSSGRGKLPPGPTPLPVIGNILQIDIKDVSKSLTNLSKIYGPVFTLYFGLERMVVLHGYEVVKEALIDLGEEFSGRGHFPLAERANRGFGIVFSNGKRWKEIRRFSLMTLRNFGMGKRSIEDRVQEEARCLVEELRKTKASPCDPTFILGCAPCNVICSIIFQKRFDYKDQQFLNLMEKLNENIRIVSTPWIQICNNFPTIIDYFPGTHNKLLKNLAFMESDILEKVKEHQESMDINNPRDFIDCFLIKMEKEKQNQQSEFTIENLVITAADLLGAGTETTSTTLRYALLLLLKHPEVTAKVQEEIERVIGRNRSPCMQDRGHMPYTDAVVHEVQRYIDLIPTSLPHAVTCDVKFRNYLIPKGTTILTSLTSVLHDNKEFPNPEMFDPRHFLDEGGNFKKSNYFMPFSAGKRICVGEGLARMELFLFLTFILQNFNLKSLIDPKDLDTTPVVNGFASVPPFYQLCFIPV,1.026667,0.01142960278546085,s^(-1),wildtype,SABIO, +train_WT_idx001368,train,kcat,esmc,5,WT,1368,1.1.1.21,Homo sapiens,d-xylose,CC(C)[C@H](C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1,MDLVMLLVLTLTCLILLSIWRQSSGRGKLPPGPIPLPIIGNIFQLNVKNITQSLTSFSKVYGPVFTLYFGTKPTVILHGYEAVKEALIDHGEEFAERGSFPVAEKINKDLGIVFSHGNRWKEIRRFTLTTLRNLGMGKRNIEDRVQEEARCLVEELRKTNGSPCDPTFILGCAPCNVICSIIFQNRFDYKDQDFLNLMEKLNENMKILSSPWTQFCSFFPVLIDYCPGSHTTLAKNVYHIRNYLLKKIKEHQESLDVTNPRDFIDYYLIKWKQENHNPHSEFTLENLSITVTDLFGAGTETTSTTLRYALLLLLKCPEVTAKVQEEIDRVVGKHRSPCMQDRSRMPYTDAHDHEVQRFIDLIPTNLPHAVTCDIKFRNYLIPKGTTIITSLSSVLHDSKEFPDPEIFDPGHFLDGNGKFKKSDYFMPFSAGKRMCAGEGLARMELFLFLTTILQNFKLKSVLHPKDIDTTPVFNGFASLPPFYELCFIPL,2.636667,0.42105528368249634,s^(-1),wildtype,SABIO, +train_WT_idx001369,train,kcat,esmc,5,WT,1369,1.1.1.21,Homo sapiens,d-xylose,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MDPVLVLVLTLSSLLLLSLWRQSFGRGKLPPGPTPLPIIGNTLQIYMKDIGQSIKKFSKVYGPIFTLYLGMKPFVVLHGYEAVKEALVDLGEEFSGRGSFPVSERVNKGLGVIFSNGMQWKEIRRFSIMTLRTFGMGKRTIEDRIQEEAQCLVEELRKSKGAPFDPTFILGCAPCNVICSIIFQNRFDYKDPTFLNLMHRFNENFRLFSSPWLQVCNTFPAIIDYFPGSHNQVLKNFFYIKNYVLEKVKEHQESLDKDNPRDFIDCFLNKMEQEKHNPQSEFTLESLVATVTDMFGAGTETTSTTLRYGLLLLLKHVDVTAKVQEEIERVIGRNRSPCMKDRSQMPYTDAVVHEIQRYIDLVPTNLPHLVTRDIKFRNYFIPKGTNVIVSLSSILHDDKEFPNPEKFDPGHFLDERGNFKKSDYFMPFSAGKRICAGEALARTELFLFFTTILQNFNLKSLVDVKDIDTTPAISGFGHLPPFYEACFIPVQRADSLSSHL,3.656667,0.5630854124443342,s^(-1),wildtype,SABIO, +train_WT_idx001370,train,kcat,esmc,5,WT,1370,1.1.1.21,Homo sapiens,d-xylose,CC(C)[C@H](C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1,MDLLSALTLETWVLLAVILVLLYRLGTHRHGIFKKQGIPGPKPLPFLGTVLNYYKGLGRFDMECYKKYGKIWGLFDGQTPVFAIMDTEMIKNVLVKECFSVFTNRRDFGPVGIMGKAVSVAKDEEWKRYRALLSPTFTSGRLKEMFPIIEQYGDILVKYLKQEAETGKPVTMKKVFGAYSMDVITSTSFGVNVDSLNNPKDPFVEKTKKLLRFDFFDPLFLSVVLFPFLTPIYEMLNICMFPKDSIAFFQKFVHRIKETRLDSKHKHRVDFLQLMLNAHNNSKDEVSHKALSDVEIIAQSVIFIFAGYETTSSTLSFVLYFLATHPDIQKKLQEEIDGALPSKAPPTYDIVMEMEYLDMVLNETLRLYPIGNRLERVCKKDIELDGLFIPKGSVVTIPTYALHHDPQHWPKPEEFHPERFSKENKGSIDPYVYLPFGNGPRNCIGMRFALMNMKLALTKVLQNFSFQPCKETQIPLKLSRQAILEPEKPIVLKVLPRDAVINGA,0.6583333,-0.18155417674677798,s^(-1),wildtype,SABIO, +train_WT_idx001371,train,kcat,esmc,5,WT,1371,1.1.1.21,Homo sapiens,d-xylose,CCOc1ccc(N=C(C)O)cc1,MLASGLLLVTLLACLTVMVLMSVWRQRKSRGKLPPGPTPLPFIGNYLQLNTEQMYNSLMKISERYGPVFTIHLGPRRVVVLCGHDAVKEALVDQAEEFSGRGEQATFDWLFKGYGVAFSNGERAKQLRRFSIATLRGFGVGKRGIEERIQEEAGFLIDALRGTHGANIDPTFFLSRTVSNVISSIVFGDRFDYEDKEFLSLLRMMLGSFQFTATSTGQLYEMFSSVMKHLPGPQQQAFKELQGLEDFIAKKVEHNQRTLDPNSPRDFIDSFLIRMQEEEKNPNTEFYLKNLVMTTLNLFFAGTETVSTTLRYGFLLLMKHPEVEAKVHEEIDRVIGKNRQPKFEDRAKMPYTEAVIHEIQRFGDMLPMGLAHRVNKDTKFRDFFLPKGTEVFPMLGSVLRDPRFFSNPRDFNPQHFLDKKGQFKKSDAFVPFSIGKRYCFGEGLARMELFLFFTTIMQNFRFKSPQSPKDIDVSPKHVGFATIPRNYTMSFLPR,0.06366667,-1.1960878647340045,s^(-1),wildtype,SABIO, +train_WT_idx001372,train,kcat,esmc,5,WT,1372,1.1.1.21,Homo sapiens,d-lyxose,Cn1c(=N)[nH]c2ncc(-c3ccccc3)cc21,MALSQSVPFSATELLLASAIFCLVFWVLKGLRPRVPKGLKSPPEPWGWPLLGHVLTLGKNPHLALSRMSQRYGDVLQIRIGSTPVLVLSRLDTIRQALVRQGDDFKGRPDLYTSTLITDGQSLTFSTDSGPVWAARRRLAQNALNTFSIASDPASSSSCYLEEHVSKEAKALISRLQELMAGPGHFDPYNQVVVSVANVIGAMCFGQHFPESSDEMLSLVKNTHEFVETASSGNPLDFFPILRYLPNPALQRFKAFNQRFLWFLQKTVQEHYQDFDKNSVRDITGALFKHSKKGPRASGNLIPQEKIVNLVNDIFGAGFDTVTTAISWSLMYLVTKPEIQRKIQKELDTVIGRERRPRLSDRPQLPYLEAFILETFRHSSFLPFTIPHSTTRDTTLNGFYIPKKCCVFVNQWQVNHDPELWEDPSEFRPERFLTADGTAINKPLSEKMMLFGMGKRRCIGEVLAKWEIFLFLAILLQQLEFSVPPGVKVDLTPIYGLTMKHARCEHVQARLRFSIN,0.1833333,-0.7367586441880588,s^(-1),wildtype,SABIO, +train_WT_idx001373,train,kcat,esmc,5,WT,1373,1.1.1.21,Homo sapiens,glyceraldehyde,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1,MGTSLSPNDPWPLNPLSIQQTTLLLLLSVLATVHVGQRLLRQRRRQLRSAPPGPFAWPLIGNAAAVGQAAHLSFARLARRYGDVFQIRLGSCPIVVLNGERAIHQALVQQGSAFADRPAFASFRVVSGGRSMAFGHYSEHWKVQRRAAHSMMRNFFTRQPRSRQVLEGHVLSEARELVALLVRGSADGAFLDPRPLTVVAVANVMSAVCFGCRYSHDDPEFRELLSHNEEFGRTVGAGSLVDVMPWLQYFPNPVRTVFREFEQLNRNFSNFILDKFLRHCESLRPGAAPRDMMDAFILSAEKKAAGDSHGGGARLDLENVPATITDIFGASQDTLSTALQWLLLLFTRYPDVQTRVQAELDQVVGRDRLPCMGDQPNLPYVLAFLYEAMRFSSFVPVTIPHATTANTSVLGYHIPKDTVVFVNQWSVNHDPLKWPNPENFDPARFLDKDGLINKDLTSRVMIFSVGKRRCIGEELSKMQLFLFISILAHQCDFRANPNEPAKMNFSYGLTIKPKSFKVNVTLRESMELLDSAVQNLQAKETCQ,0.0025,-2.6020599913279625,s^(-1),wildtype,SABIO, +train_WT_idx001374,train,kcat,esmc,5,WT,1374,1.1.1.21,Homo sapiens,glyceraldehyde,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1,MATSLSADSPQQLSSLSTQQTTLLLLFSVLAAVHLGQWLLRQWQRKPWSSPPGPFPWPLIGNAAAVGQASHLYFARLARRYGDVFQIRLGSCPVVVLNGESAIHQALVQQGSIFADRPPFASFRVVSGGRSLAFGHYSEHWKTQRRSAYSTMRAFSTRHPRSRGLLEGHALAEARELVAVLVRRCAGGAFLDPTQPVIVAVANVMSAVCFGCRYNHDDAEFLELLSHNEEFGRTVGAGSLVDVLPWLQLFPNPVRTTFRKFEQLNRNFSNFVLDKFLRHRESLVPGAAPRDMTDAFILSAEKKASGAPGDDSSGLDLEDVPATITDIFGASQDTLSTALLWLLILFTRYPDVQARVQAELDQVVGRDRLPCMSDQPNLPYVMAFLYESMRFSSFLPVTIPHATTANTFVLGYYIPKNTVVFVNQWSVNHDPAKWPNPEDFDPARFLDKDGFINKALASSVMIFSVGKRRCIGEELSKMLLFLFISILAHQCNFKANQNESSNMSFSYGLTIKPKSFRIHVSLRESMELLDNAVKKLQTEEGCK,0.004,-2.3979400086720375,s^(-1),wildtype,SABIO, +train_WT_idx001376,train,kcat,esmc,5,WT,1376,1.1.1.21,Bos taurus,nadph,Cc1c2ccccc2c(C)c2c1ccc1ccccc12,MATSLSADSPQQLSSLSTQQTTLLLLFSVLAAVHLGQWLLRQWQRKPWSSPPGPFPWPLIGNAAAVGQASHLYFARLARRYGDVFQIRLGSCPVVVLNGESAIHQALVQQGSIFADRPPFASFRVVSGGRSLAFGHYSEHWKTQRRSAYSTMRAFSTRHPRSRGLLEGHALAEARELVAVLVRRCAGGAFLDPTQPVIVAVANVMSAVCFGCRYNHDDAEFLELLSHNEEFGRTVGAGSLVDVLPWLQLFPNPVRTTFRKFEQLNRNFSNFVLDKFLRHRESLVPGAAPRDMTDAFILSAEKKASGAPGDDSSGLDLEDVPATITDIFGASQDTLSTALLWLLILFTRYPDVQARVQAELDQVVGRDRLPCMSDQPNLPYVMAFLYESMRFSSFLPVTIPHATTANTFVLGYYIPKNTVVFVNQWSVNHDPAKWPNPEDFDPARFLDKDGFINKALASSVMIFSVGKRRCIGEELSKMLLFLFISILAHQCNFKANQNESSNMSFSYGLTIKPKSFRIHVSLRESMELLDNAVKKLQTEEGCK,0.138,-0.8601209135987634,s^(-1),wildtype,SABIO, +train_WT_idx001377,train,kcat,esmc,5,WT,1377,1.1.1.21,Bos taurus,nadph,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-],MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS,0.1933333,-0.7136933360350906,s^(-1),wildtype,SABIO, +train_WT_idx001378,train,kcat,esmc,5,WT,1378,1.1.1.21,Bos taurus,nadph,CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,MDSLVVLVLCLSCLLLLSLWRQSSGRGKLPPGPTPLPVIGNILQIGIKDISKSLTNLSKVYGPVFTLYFGLKPIVVLHGYEAVKEALIDLGEEFSGRGIFPLAERANRGFGIVFSNGKKWKEIRRFSLMTLRNFGMGKRSIEDRVQEEARCLVEELRKTKASPCDPTFILGCAPCNVICSIIFHKRFDYKDQQFLNLMEKLNENIKILSSPWIQICNNFSPIIDYFPGTHNKLLKNVAFMKSYILEKVKEHQESMDMNNPQDFIDCFLMKMEKEKHNQPSEFTIESLENTAVDLFGAGTETTSTTLRYALLLLLKHPEVTAKVQEEIERVIGRNRSPCMQDRSHMPYTDAVVHEVQRYIDLLPTSLPHAVTCDIKFRNYLIPKGTTILISLTSVLHDNKEFPNPEMFDPHHFLDEGGNFKKSKYFMPFSAGKRICVGEALAGMELFLFLTSILQNFNLKSLVDPKNLDTTPVVNGFASVPPFYQLCFIPV,0.09833333,-1.0072992534633465,s^(-1),wildtype,SABIO, +train_WT_idx001379,train,kcat,esmc,5,WT,1379,1.1.1.21,Bos taurus,nadph,CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSIIFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQMEYLDMVVNETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFSKKNKDNIDPYIYTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLGGLLQPEKPVVLKVESRDGTVSGA,0.185,-0.7328282715969863,s^(-1),wildtype,SABIO, +train_WT_idx001380,train,kcat,esmc,5,WT,1380,1.1.1.21,Bos taurus,2-fluoro-d-glucose,CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,MDLIPNLAVETWLLLAVSLVLLYLYGTRTHGLFKRLGIPGPTPLPLLGNVLSYRQGLWKFDTECYKKYGKMWGTYEGQLPVLAITDPDVIRTVLVKECYSVFTNRRSLGPVGFMKSAISLAEDEEWKRIRSLLSPTFTSGKLKEMFPIIAQYGDVLVRNLRREAEKGKPVTLKDIFGAYSMDVITGTSFGVNIDSLNNPQDPFVESTKKFLKFGFLDPLFLSIILFPFLTPVFEALNVSLFPKDTINFLSKSVNRMKKSRLNDKQKHRLDFLQLMIDSQNSKETESHKALSDLELAAQSIIFIFAGYETTSSVLSFTLYELATHPDVQQKLQKEIDAVLPNKAPPTYDAVVQMEYLDMVVNETLRLFPVAIRLERTCKKDVEINGVFIPKGSMVVIPTYALHHDPKYWTEPEEFRPERFSKKKDSIDPYIYTPFGTGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLDTQGLLQPEKPIVLKVDSRDGTLSGE,0.1433333,-0.8436529001388045,s^(-1),wildtype,SABIO, +train_WT_idx001382,train,kcat,esmc,5,WT,1382,1.1.1.21,Homo sapiens,d-glyceraldehyde,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MSSSSSSSTSMIDLMAAIIKGEPVIVSDPANASAYESVAAELSSMLIENRQFAMIVTTSIAVLIGCIVMLVWRRSGSGNSKRVEPLKPLVIKPREEEIDDGRKKVTIFFGTQTGTAEGFAKALGEEAKARYEKTRFKIVDLDDYAADDDEYEEKLKKEDVAFFFLATYGDGEPTDNAARFYKWFTEGNDRGEWLKNLKYGVFGLGNRQYEHFNKVAKVVDDILVEQGAQRLVQVGLGDDDQCIEDDFTAWREALWPELDTILREEGDTAVATPYTAAVLEYRVSIHDSEDAKFNDINMANGNGYTVFDAQHPYKANVAVKRELHTPESDRSCIHLEFDIAGSGLTYETGDHVGVLCDNLSETVDEALRLLDMSPDTYFSLHAEKEDGTPISSSLPPPFPPCNLRTALTRYACLLSSPKKSALVALAAHASDPTEAERLKHLASPAGKDEYSKWVVESQRSLLEVMAEFPSAKPPLGVFFAGVAPRLQPRFYSISSSPKIAETRIHVTCALVYEKMPTGRIHKGVCSTWMKNAVPYEKSENCSSAPIFVRQSNFKLPSDSKVPIIMIGPGTGLAPFRGFLQERLALVESGVELGPSVLFFGCRNRRMDFIYEEELQRFVESGALAELSVAFSREGPTKEYVQHKMMDKASDIWNMISQGAYLYVCGDAKGMARDVHRSLHTIAQEQGSMDSTKAEGFVKNLQTSGRYLRDVW,160.008333335,2.2041426015756853,s^(-1),wildtype,SABIO, +train_WT_idx001383,train,kcat,esmc,5,WT,1383,1.1.1.21,Homo sapiens,d-glyceraldehyde,CCOc1ccc2ccc(=O)oc2c1,MEFSLLLLLAFLAGLLLLLFRGHPKAHGRLPPGPSPLPVLGNLLQMDRKGLLRSFLRLREKYGDVFTVYLGSRPVVVLCGTDAIREALVDQAEAFSGRGKIAVVDPIFQGYGVIFANGERWRALRRFSLATMRDFGMGKRSVEERIQEEARCLVEELRKSKGALLDNTLLFHSITSNIICSIVFGKRFDYKDPVFLRLLDLFFQSFSLISSFSSQVFELFPGFLKHFPGTHRQIYRNLQEINTFIGQSVEKHRATLDPSNPRDFIDVYLLRMEKDKSDPSSEFHHQNLILTVLSLFFAGTETTSTTLRYGFLLMLKYPHVTERVQKEIEQVIGSHRPPALDDRAKMPYTDAVIHEIQRLGDLIPFGVPHTVTKDTQFRGYVIPKNTEVFPVLSSALHDPRYFETPNTFNPGHFLDANGALKRNEGFMPFSLGKRICLGEGIARTELFLFFTTILQNFSIASPVPPEDIDLTPRESGVGNVPPSYQIRFLAR,0.03,-1.5228787452803376,s^(-1),wildtype,SABIO, +train_WT_idx001385,train,kcat,esmc,5,WT,1385,1.1.1.21,Homo sapiens,methylglyoxal,C=C[C@]1(C)CC[C@@H]2C(=CC[C@H]3C(C)(C)CCC[C@]23C)C1,MMEINSEATVTLVSVVTLPILLALLTRKSSSKKRRPPGPWNLPLVGGLLHLLRSQPQVALRDLAGKYGPVMFLRTGQVDTVVISSPAAAQEVLRDKDVTFASRPSLLVSEIFCYGNLDIGFAPYGAYWRMLRKLCTVELLSTKMVRQLAPIRDGETLALVRNIEAAAGGKKPFTLATLLISCTNTFTAKAAFGQACGGELQEQFLTALDEALKFSNGFCFGDLFPSLRFIDAMTGLRSRLERLRLQLDTVFDKIVAQCESNPGDSLVNVLLRIKDQGELDFPFSSTHVKAIILDMFTGGTETTSSTTEWLMSELMRNPEVMAKVQAEVRGVFDNKSPQDHEGLLENLSYMKLVIKETLRLNPVLPLLLPHLCRETCEIGGYEIVEGTRVLINSWAMARSPEYWDDAEKFIPERFEDGTADFKGSRFEYLPFGTGRRRCPGDIFAMATLELIVARLLYYFDWSLPDGMQPGDIDMELVVGATARRKNHLQLVASPYKPISMQS,46.0,1.662757831681574,s^(-1),wildtype,SABIO, +train_WT_idx001386,train,kcat,esmc,5,WT,1386,1.1.1.21,Homo sapiens,methylglyoxal,C=C1CC[C@@]23C[C@@H]1C[C@@H]2CC[C@H]1C(C)(C)CCC[C@@]13C,MMEINSEATVTLVSVVTLPILLALLTRKSSSKKRRPPGPWNLPLVGGLLHLLRSQPQVALRDLAGKYGPVMFLRTGQVDTVVISSPAAAQEVLRDKDVTFASRPSLLVSEIFCYGNLDIGFAPYGAYWRMLRKLCTVELLSTKMVRQLAPIRDGETLALVRNIEAAAGGKKPFTLATLLISCTNTFTAKAAFGQACGGELQEQFLTALDEALKFSNGFCFGDLFPSLRFIDAMTGLRSRLERLRLQLDTVFDKIVAQCESNPGDSLVNVLLRIKDQGELDFPFSSTHVKAIILDMFTGGTETTSSTTEWLMSELMRNPEVMAKVQAEVRGVFDNKSPQDHEGLLENLSYMKLVIKETLRLNPVLPLLLPHLCRETCEIGGYEIVEGTRVLINSWAMARSPEYWDDAEKFIPERFEDGTADFKGSRFEYLPFGTGRRRCPGDIFAMATLELIVARLLYYFDWSLPDGMQPGDIDMELVVGATARRKNHLQLVASPYKPISMQS,49.0,1.6901960800285136,s^(-1),wildtype,SABIO, +train_WT_idx001388,train,kcat,esmc,5,WT,1388,1.1.1.21,Homo sapiens,d-lactaldehyde,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MQFFSLVSIFLFLSFLFLLRKWKNSNSQSKKLPPGPWKLPLLGSMLHMVGGLPHHVLRDLAKKYGPLMHLQLGEVSAVVVTSPDMAKEVLKTHDIAFASRPKLLAPEIVCYNRSDIAFCPYGDYWRQMRKICVLEVLSAKNVRSFSSIRRDEVLRLVNFVRSSTSEPVNFTERLFLFTSSMTCRSAFGKVFKEQETFIQLIKEVIGLAGGFDVADIFPSLKFLHVLTGMEGKIMKAHHKVDAIVEDVINEHKKNLAMGKTNGALGGEDLIDVLLRLMNDGGLQFPITNDNIKAIIFDMFAAGTETSSSTLVWAMVQMMRNPTILAKAQAEVREAFKGKETFDENDVEELKYLKLVIKETLRLHPPVPLLVPRECREETEINGYTIPVKTKVMVNVWALGRDPKYWDDADNFKPERFEQCSVDFIGNNFEYLPFGGGRRICPGISFGLANVYLPLAQLLYHFDWKLPTGMEPKDLDLTELVGVTAARKSDLMLVATPYQPSRE,0.8,-0.09691001300805639,s^(-1),wildtype,SABIO, +train_WT_idx001389,train,kcat,esmc,5,WT,1389,1.1.1.21,Homo sapiens,glycerone phosphate,C=C(C)[C@@H]1CC[C@@]2(C1)C(C)=C[C@@H](O)C[C@H]2C,MQFFSLVSIFLFLSFLFLLRKWKNSNSQSKKLPPGPWKLPLLGSMLHMVGGLPHHVLRDLAKKYGPLMHLQLGEVSAVVVTSPDMAKEVLKTHDIAFASRPKLLAPEIVCYNRSDIAFCPYGDYWRQMRKICVLEVLSAKNVRSFSSIRRDEVLRLVNFVRSSTSEPVNFTERLFLFTSSMTCRSAFGKVFKEQETFIQLIKEVIGLAGGFDVADIFPSLKFLHVLTGMEGKIMKAHHKVDAIVEDVINEHKKNLAMGKTNGALGGEDLIDVLLRLMNDGGLQFPITNDNIKAIIFDMFAAGTETSSSTLVWAMVQMMRNPTILAKAQAEVREAFKGKETFDENDVEELKYLKLVIKETLRLHPPVPLLVPRECREETEINGYTIPVKTKVMVNVWALGRDPKYWDDADNFKPERFEQCSVDFIGNNFEYLPFGGGRRICPGISFGLANVYLPLAQLLYHFDWKLPTGMEPKDLDLTELVGVTAARKSDLMLVATPYQPSRE,0.1,-1.0,s^(-1),wildtype,SABIO, +train_WT_idx001390,train,kcat,esmc,5,WT,1390,1.1.1.21,Homo sapiens,glyceraldehyde 3-phosphate,C=C(C)[C@@H]1CCC2=CCC[C@@H](C)[C@]2(C)C1,MQFFSLVSIFLFLSFLFLLRKWKNSNSQSKKLPPGPWKLPLLGSMLHMVGGLPHHVLRDLAKKYGPLMHLQLGEVSAVVVTSPDMAKEVLKTHDIAFASRPKLLAPEIVCYNRSDIAFCPYGDYWRQMRKICVLEVLSAKNVRSFSSIRRDEVLRLVNFVRSSTSEPVNFTERLFLFTSSMTCRSAFGKVFKEQETFIQLIKEVIGLAGGFDVADIFPSLKFLHVLTGMEGKIMKAHHKVDAIVEDVINEHKKNLAMGKTNGALGGEDLIDVLLRLMNDGGLQFPITNDNIKAIIFDMFAAGTETSSSTLVWAMVQMMRNPTILAKAQAEVREAFKGKETFDENDVEELKYLKLVIKETLRLHPPVPLLVPRECREETEINGYTIPVKTKVMVNVWALGRDPKYWDDADNFKPERFEQCSVDFIGNNFEYLPFGGGRRICPGISFGLANVYLPLAQLLYHFDWKLPTGMEPKDLDLTELVGVTAARKSDLMLVATPYQPSRE,1.9,0.2787536009528289,s^(-1),wildtype,SABIO, +train_WT_idx001391,train,kcat,esmc,5,WT,1391,1.1.1.21,Homo sapiens,hydroxyacetone,CC1=CC[C@@]23C[C@@H]1C(C)(C)[C@@H]2CC[C@H]3C,MQFFSLVSIFLFLSFLFLLRKWKNSNSQSKKLPPGPWKLPLLGSMLHMVGGLPHHVLRDLAKKYGPLMHLQLGEVSAVVVTSPDMAKEVLKTHDIAFASRPKLLAPEIVCYNRSDIAFCPYGDYWRQMRKICVLEVLSAKNVRSFSSIRRDEVLRLVNFVRSSTSEPVNFTERLFLFTSSMTCRSAFGKVFKEQETFIQLIKEVIGLAGGFDVADIFPSLKFLHVLTGMEGKIMKAHHKVDAIVEDVINEHKKNLAMGKTNGALGGEDLIDVLLRLMNDGGLQFPITNDNIKAIIFDMFAAGTETSSSTLVWAMVQMMRNPTILAKAQAEVREAFKGKETFDENDVEELKYLKLVIKETLRLHPPVPLLVPRECREETEINGYTIPVKTKVMVNVWALGRDPKYWDDADNFKPERFEQCSVDFIGNNFEYLPFGGGRRICPGISFGLANVYLPLAQLLYHFDWKLPTGMEPKDLDLTELVGVTAARKSDLMLVATPYQPSRE,0.1,-1.0,s^(-1),wildtype,SABIO, +train_WT_idx001392,train,kcat,esmc,5,WT,1392,1.1.1.21,Homo sapiens,d-glucose,C=C(C)[C@H]1CC[C@@]2(C1)C(C)=CCC[C@H]2C,MQFFSLVSIFLFLSFLFLLRKWKNSNSQSKKLPPGPWKIPILGSMLHMIGGEPHHVLRDLAKKYGPLMHLQLGEISAVVVTSRDMAKEVLKTHDVVFASRPKIVAMDIICYNQSDIAFSPYGDHWRQMRKICVMELLNAKNVRSFSSIRRDEVVRLIDSIRSDSSSGELVNFTQRIIWFASSMTCRSAFGQVLKGQDIFAKKIREVIGLAEGFDVVDIFPTYKFLHVLSGMKRKLLNAHLKVDAIVEDVINEHKKNLAAGKSNGALGGEDLIDVLLRLMNDTSLQFPITNDNIKAVIVDMFAAGTETSSTTTVWAMAEMMKNPSVFTKAQAEVREAFRDKVSFDENDVEELKYLKLVIKETLRLHPPSPLLVPRECREDTDINGYTIPAKTKVMVNVWALGRDPKYWDDAESFKPERFEQCSVDFFGNNFEFLPFGGGRRICPGMSFGLANLYLPLAQLLYHFDWKLPTGIMPRDLDLTELSGITIARKGGLYLNATPYQPSRE,0.4,-0.3979400086720376,s^(-1),wildtype,SABIO, +train_WT_idx001394,train,kcat,esmc,5,WT,1394,1.1.1.21,Homo sapiens,d-glucose,C=Cc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[n-]2)c(C)c5C=C)C(C)=C4CCC(=O)O)C(CCC(=O)[O-])=C3C.[Fe+2],MERPQPDSSMPQDLSEALKEATKEVHTQAENAEFMKNFQKGELTQEGFKLVMASLYHIYVALEEEIERNKENPVYTPLYFPEELHRRASLEQDMAFWYGPRWQEAIPYTQATKRYVQRLQEVGRTEPELLVAHAYTRYLGDLSGGQVLKKIAQKALNLPSSGEGLAFFTFPNIASATKFKQLYRSRMNTLEMTPEVRQRVLDEAKTAFLLNIQLFEELQGLLTQKAKDHDPLQAPELHRRAGSKVQDLAPTKASRGKPQPSVLSQAPLLRWVLTLSFLVATVAVGLYAM,0.05833333,-1.2340832308501963,s^(-1),wildtype,SABIO, +train_WT_idx001395,train,kcat,esmc,5,WT,1395,1.1.1.21,Homo sapiens,d-glucose,CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,MISYVAGALLLAFGLALISVWKFAGGKHRGAKYPNSLPCLPFIGSLLHIGNHLPPHILFCKLQEKYGSLYSFRMGSHYIVIVNHHEHAKEVLLKKGKTFGGRPRAVTTDILTRNAKDIAFANYSPSWKFHRKVVHAALSMFGEGTVAIEKIISREATSLCQSLISFQDNPLDMAPELTRAVTNVVCALCFNTRYKRCDPEFEEMLAYSKGIVDTVAKDSLVDIFPWLQIFPNKDLDILKRSVAIRDKLLQKKLKEHKEAFCNEEVNDLLDALLKAKLSMENNNSNISQEVGLTDDHLLMTVGDIFVAGVETTTTVLKWTMAYLLHYPEVQTKIQEELDFKVGFGRHPVLSDRRILPYLDATISEVLRIRPVAPLLIPHVALQESSIAEYTIPQDARVVINLWSLHHDPNEWENPEEFNPERFLDENGNHVYSPSQSYLPFGAGIRVCLGEALAKMEVFLFLSWILQRFTLELPAGDSLPDLDGKFGVVLQVKKFRVTTKLREAWKNIDLTT,0.05116667,-1.291012846613658,s^(-1),wildtype,SABIO, +train_WT_idx001397,train,kcat,esmc,5,WT,1397,1.1.1.21,Homo sapiens,d-glucose,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,MISYVAGALLLAFGLALISVWKFAGGKHRGAKYPNSLPCLPFIGSLLHIGNHLPPHILFCKLQEKYGSLYSFRMGSHYIVIVNHHEHAKEVLLKKGKTFGGRPRAVTTDILTRNAKDIAFANYSPSWKFHRKVVHAALSMFGEGTVAIEKIISREATSLCQSLISFQDNPLDMAPELTRAVTNVVCALCFNTRYKRCDPEFEEMLAYSKGIVDTVAKDSLVDIFPWLQIFPNKDLDILKRSVAIRDKLLQKKLKEHKEAFCNEEVNDLLDALLKAKLSMENNNSNISQEVGLTDDHLLMTVGDIFVAGVETTTTVLKWTMAYLLHYPEVQTKIQEELDFKVGFGRHPVLSDRRILPYLDATISEVLRIRPVAPLLIPHVALQESSIAEYTIPQDARVVINLWSLHHDPNEWENPEEFNPERFLDENGNHVYSPSQSYLPFGAGIRVCLGEALAKMEVFLFLSWILQRFTLELPAGDSLPDLDGKFGVVLQVKKFRVTTKLREAWKNIDLTT,0.0355,-1.449771646944906,s^(-1),wildtype,SABIO, +train_WT_idx001398,train,kcat,esmc,5,WT,1398,1.1.1.21,Homo sapiens,phenylglyoxal,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C,MWELVALLLLTLAYLFWPKRRCPGAKYPKSLLSLPLVGSLPFLPRHGHMHNNFFKLQKKYGPIYSVRMGTKTTVIVGHHQLAKEVLIKKGKDFSGRPQMATLDIASNNRKGIAFADSGAHWQLHRRLAMATFALFKDGDQKLEKIICQEISTLCDMLATHNGQSIDISFPVFVAVTNVISLICFNTSYKNGDPELNVIQNYNEGIIDNLSKDSLVDLVPWLKIFPNKTLEKLKSHVKIRNDLLNKILENYKEKFRSDSITNMLDTLMQAKMNSDNGNAGPDQDSELLSDNHILTTIGDIFGAGVETTTSVVKWTLAFLLHNPQVKKKLYEEIDQNVGFSRTPTISDRNRLLLLEATIREVLRLRPVAPMLIPHKANVDSSIGEFAVDKGTEVIINLWALHHNEKEWHQPDQFMPERFLNPAGTQLISPSVSYLPFGAGPRSCIGEILARQELFLIMAWLLQRFDLEVPDDGQLPSLEGIPKVVFLIDSFKVKIKVRQAWREAQAEGST,0.008716665,-2.059649644555475,s^(-1),wildtype,SABIO, +train_WT_idx001399,train,kcat,esmc,5,WT,1399,1.1.1.21,Homo sapiens,phenylglyoxal,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MWELVALLLLTLAYLFWPKRRCPGAKYPKSLLSLPLVGSLPFLPRHGHMHNNFFKLQKKYGPIYSVRMGTKTTVIVGHHQLAKEVLIKKGKDFSGRPQMATLDIASNNRKGIAFADSGAHWQLHRRLAMATFALFKDGDQKLEKIICQEISTLCDMLATHNGQSIDISFPVFVAVTNVISLICFNTSYKNGDPELNVIQNYNEGIIDNLSKDSLVDLVPWLKIFPNKTLEKLKSHVKIRNDLLNKILENYKEKFRSDSITNMLDTLMQAKMNSDNGNAGPDQDSELLSDNHILTTIGDIFGAGVETTTSVVKWTLAFLLHNPQVKKKLYEEIDQNVGFSRTPTISDRNRLLLLEATIREVLRLRPVAPMLIPHKANVDSSIGEFAVDKGTEVIINLWALHHNEKEWHQPDQFMPERFLNPAGTQLISPSVSYLPFGAGPRSCIGEILARQELFLIMAWLLQRFDLEVPDDGQLPSLEGIPKVVFLIDSFKVKIKVRQAWREAQAEGST,0.002,-2.6989700043360187,s^(-1),wildtype,SABIO, +train_WT_idx001400,train,kcat,esmc,5,WT,1400,1.1.1.21,Homo sapiens,phenylglyoxal,C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12,MWKLWRAEEGAAALGGALFLLLFALGVRQLLKQRRPMGFPPGPPGLPFIGNIYSLAASSELPHVYMRKQSQVYGEIFSLDLGGISTVVLNGYDVVKECLVHQSEIFADRPCLPLFMKMTKMGGLLNSRYGRGWVDHRRLAVNSFRYFGYGQKSFESKILEETKFFNDAIETYKGRPFDFKQLITNAVSNITNLIIFGERFTYEDTDFQHMIELFSENVELAASASVFLYNAFPWIGILPFGKHQQLFRNAAVVYDFLSRLIEKASVNRKPQLPQHFVDAYLDEMDQGKNDPSSTFSKENLIFSVGELIIAGTETTTNVLRWAILFMALYPNIQGQVQKEIDLIMGPNGKPSWDDKCKMPYTEAVLHEVLRFCNIVPLGIFHATSEDAVVRGYSIPKGTTVITNLYSVHFDEKYWRDPEVFHPERFLDSSGYFAKKEALVPFSLGRRHCLGEHLARMEMFLFFTALLQRFHLHFPHELVPDLKPRLGMTLQPQPYLICAERR,0.012083335,-1.9178131839099668,s^(-1),wildtype,SABIO, +train_WT_idx001401,train,kcat,esmc,5,WT,1401,1.1.1.21,Homo sapiens,phenylglyoxal,C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12,MWKLWRAEEGAAALGGALFLLLFALGVRQLLKQRRPMGFPPGPPGLPFIGNIYSLAASSELPHVYMRKQSQVYGEIFSLDLGGISTVVLNGYDVVKECLVHQSEIFADRPCLPLFMKMTKMGGLLNSRYGRGWVDHRRLAVNSFRYFGYGQKSFESKILEETKFFNDAIETYKGRPFDFKQLITNAVSNITNLIIFGERFTYEDTDFQHMIELFSENVELAASASVFLYNAFPWIGILPFGKHQQLFRNAAVVYDFLSRLIEKASVNRKPQLPQHFVDAYLDEMDQGKNDPSSTFSKENLIFSVGELIIAGTETTTNVLRWAILFMALYPNIQGQVQKEIDLIMGPNGKPSWDDKCKMPYTEAVLHEVLRFCNIVPLGIFHATSEDAVVRGYSIPKGTTVITNLYSVHFDEKYWRDPEVFHPERFLDSSGYFAKKEALVPFSLGRRHCLGEHLARMEMFLFFTALLQRFHLHFPHELVPDLKPRLGMTLQPQPYLICAERR,0.01016667,-1.9928212729812667,s^(-1),wildtype,SABIO, +train_WT_idx001403,train,kcat,esmc,5,WT,1403,1.1.1.21,Homo sapiens,glucuronate,N[C@@H](Cc1ccc(O)cc1)C(=O)O,MATMEVEAAAATVLAAPLLSSSAILKLLLFVVTLSYLARALRRPRKSTTKCSSTTCASPPAGVGNPPLPPGPVPWPVVGNLPEMLLNKPAFRWIHQMMREMGTDIACVKLGGVHVVSITCPEIAREVLRKQDANFISRPLTFASETFSGGYRNAVLSPYGDQWKKMRRVLTSEIICPSRHAWLHDKRTDEADNLTRYVYNLATKAATGDVAVDVRHVARHYCGNVIRRLMFNRRYFGEPQADGGPGPMEVLHMDAVFTSLGLLYAFCVSDYLPWLRGLDLDGHEKIVKEANVAVNRLHDTVIDDRWRQWKSGERQEMEDFLDVLITLKDAQGNPLLTIEEVKAQSQDITFAAVDNPSNAVEWALAEMVNNPEVMAKAMEELDRVVGRERLVQESDIPKLNYVKACIREAFRLHPVAPFNVPHVALADTTIAGYRVPKGSHVILSRTGLGRNPRVWDEPLRFYPDRHLATAASDVALTENDLRFISFSTGRRGCIAASLGTAMSVMLFGRLLQGFTWSKPAGVEAVDLSESKSDTFMATPLVLHAEPRLPAHLYPSISI,3.815,0.5814945422908993,s^(-1),wildtype,SABIO, +train_WT_idx001404,train,kcat,esmc,5,WT,1404,1.1.1.21,Sus scrofa,p-nitrobenzaldehyde,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MLDSTPMLAFIIGLLLLALTMKRKEKKKTMLISPTRNLSLPPGPKSWPLIGNLPEILGRNKPVFRWIHSLMKELNTDIACIRLANTHVIPVTSPRIAREILKKQDSVFATRPLTMGTEYCSRGYLTVAVEPQGEQWKKMRRVVASHVTSKKSFQMMLQKRTEEADNLVRYINNRSVKNRGNAFVVIDLRLAVRQYSGNVARKMMFGIRHFGKGSEDGSGPGLEEIEHVESLFTVLTHLYAFALSDYVPWLRFLDLEGHEKVVSNAMRNVSKYNDPFVDERLMQWRNGKMKEPQDFLDMFIIAKDTDGKPTLSDEEIKAQVTELMLATVDNPSNAAEWGMAEMINEPSIMQKAVEEIDRVVGKDRLVIESDLPNLNYVKACVKEAFRLHPVAPFNLPHMSTTDTVVDGYFIPKGSHVLISRMGIGRNPSVWDKPHKFDPERHLSTNTCVDLNESDLNIISFSAGRRGCMGVDIGSAMTYMLLARLIQGFTWLPVPGKNKIDISESKNDLFMAKPLYAVATPRLAPHVYPT,0.004,-2.3979400086720375,s^(-1),wildtype,SABIO, +train_WT_idx001405,train,kcat,esmc,5,WT,1405,1.1.1.21,Sus scrofa,nadph,ON=CCc1c[nH]c2ccccc12,MEDIIIGVVALAAVLLFFLYQKPKTKRYKLPPGPSPLPVIGNLLQLQKLNPQRFFAGWAKKYGPILSYRIGSRTMVVISSAELAKELLKTQDVNFADRPPHRGHEFISYGRRDMALNHYTPYYREIRKMGMNHLFSPTRVATFKHVREEEARRMMDKINKAADKSEVVDISELMLTFTNSVVCRQAFGKKYNEDGEEMKRFIKILYGTQSVLGKIFFSDFFPYCGFLDDLSGLTAYMKECFERQDTYIQEVVNETLDPKRVKPETESMIDLLMGIYKEQPFASEFTVDNVKAVILDIVVAGTDTAAAAVVWGMTYLMKYPQVLKKAQAEVREYMKEKGSTFVTEDDVKNLPYFRALVKETLRIEPVIPLLIPRACIQDTKIAGYDIPAGTTVNVNAWAVSRDEKEWGPNPDEFRPERFLEKEVDFKGTDYEFIPFGSGRRMCPGMRLGAAMLEVPYANLLLSFNFKLPNGMKPDDINMDVMTGLAMHKSQHLKLVPEKVNKY,2.333333,0.3679767232525212,s^(-1),wildtype,SABIO, +train_WT_idx001407,train,kcat,esmc,5,WT,1407,1.1.1.21,Sus scrofa,glyceraldehyde,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O,MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSIIFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQMEYLDMVVNETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFSKKNKDNIDPYIYTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLGGLLQPEKPVVLKVESRDGTVSGA,1.3,0.11394335230683679,s^(-1),wildtype,SABIO, +train_WT_idx001408,train,kcat,esmc,5,WT,1408,1.1.1.21,Sus scrofa,d-glucuronate,c1ccc(COc2ccc3cccnc3c2)cc1,MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSIIFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQMEYLDMVVNETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFSKKNKDNIDPYIYTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLGGLLQPEKPVVLKVESRDGTVSGA,0.05333333,-1.2730012992071436,s^(-1),wildtype,SABIO, +train_WT_idx001409,train,kcat,esmc,5,WT,1409,1.1.1.21,Sus scrofa,d-xylose,Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1,MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSIIFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQMEYLDMVVNETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFSKKNKDNIDPYIYTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLGGLLQPEKPVVLKVESRDGTVSGA,0.045,-1.3467874862246563,s^(-1),wildtype,SABIO, +train_WT_idx001410,train,kcat,esmc,5,WT,1410,1.1.1.21,Homo sapiens,glyoxal,OC[C@H]1O[C@@H](Oc2ccc(/C=C/c3cc(O)cc(O)c3)cc2)[C@H](O)[C@@H](O)[C@@H]1O,MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSIIFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQMEYLDMVVNETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFSKKNKDNIDPYIYTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLGGLLQPEKPVVLKVESRDGTVSGA,0.048,-1.3187587626244128,s^(-1),wildtype,SABIO, +train_WT_idx001411,train,kcat,esmc,5,WT,1411,1.1.1.21,Homo sapiens,glyoxylate,C=CC1=CC[C@@H]2[C@H](CC[C@@H]3C(C)(C)CCC[C@@]23C)[C@@H]1C,MESMLVAGAGAAAVAAVGGLVAAAALADKLVAAPPPRKNRANPPPAVPGLPIIGNLHQLKEKKPHQTFAKWSETYGPIYTIKTGASPVVVLNSTEVAKEAMIDKFSSISTRKLPKAMSVLTRKSMVAISDYGDYQKMAKRNIMIGMLGFNAQKQFRGTRERMISNVLSTLHKLVSLDPHSPLNFRDVYINELFSLSLIQSLGEDVSSVYVEEFGREISKDEIFDVLVHEMMMCAVEADWRDYFPYLSWLPNKSFDTIVSTTEFRRDAIMNALIKKQKERIARGEARASYIDFLLEAERSAQLTDDQLMLLLSESILAAADTVLVTTEWTMYEIAKNPDKQELLYQEIREACGGEAVTEDDLPRLPYLNAVFHETLRLHSPVPVLPPRFVHDDTTLAGYDIAAGTQMMINVYACHMDEKVWESPGEWSPERFLGEGFEVADRYKTMAFGAGRRTCAGSLQAMNIACVAVARLVQELEWRLREGDGDKEDTMQFTALKLDPLHVHLKPRGRM,0.017,-1.7695510786217261,s^(-1),wildtype,SABIO, +train_WT_idx001412,train,kcat,esmc,5,WT,1412,1.1.1.21,Homo sapiens,propanal,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MGILSYLCYSLFYLSIFFIIRLLFQSRKFKNLPPGPTSLPIIGNLHHLKRPLNRTFKALTEKYGNVISLWFGSRLVVVVSSLSEFQECFTKNDVVLANRPRFLSGKYIFYNYTTLGSTSYGEHWRNLRRITSLDVLSNHRINNFAPIRRDETQRLIKKLAEDSSTKFAEVELTFRFFDMTFNNIMRMISGKRYYGDDCDISEVQEASQFRDMVSELLQLSGANNKTDFMPLLKFLDFENLEKRVKRIGEKNDVFLSGLLQEQRSKKERTNTMIDHLLNMQESQPEYYTDTIIKGLCLAMLLAGTDSSAVTLEWTMSNILNYPEVLKKVRDEVDTHVGQDRLVDESDLPKLTYLRNVIYETLRLYTPAPLLLPHSTADECIMGGYKVPRDTIVLINAWAIHRDPETWSEATTFKPERFDKKGELEKMIAFGMGRRACPGEGLALRAISMTLALLVQCFDWKRINDEKIDMSERDGFTMTKLLPLKAMCKTRPVVNKVFK,0.015,-1.8239087409443189,s^(-1),wildtype,SABIO, +train_WT_idx001415,train,kcat,esmc,5,WT,1415,1.1.1.21,Homo sapiens,4-bromophenylglyoxal,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MDLLLLEKSLIAVFVAVILATVISKLRGKKLKLPPGPIPIPIFGNWLQVGDDLNHRNLVDYAKKFGDLFLLRMGQRNLVVVSSPDLTKEVLLTQGVEFGSRTRNVVFDIFTGKGQDMVFTVYGEHWRKMRRIMTVPFFTNKVVQQNREGWEFEAASVVEDVKKNPDSATKGIVLRKRLQLMMYNNMFRIMFDRRFESEDDPLFLRLKALNGERSRLAQSFEYNYGDFIPILRPFLRGYLKICQDVKDRRIALFKKYFVDERKQIASSKPTGSEGLKCAIDHILEAEQKGEINEDNVLYIVENINVAAIETTLWSIEWGIAELVNHPEIQSKLRNELDTVLGPGVQVTEPDLHKLPYLQAVVKETLRLRMAIPLLVPHMNLHDAKLAGYDIPAESKILVNAWWLANNPNSWKKPEEFRPERFFEEESHVEANGNDFRYVPFGVGRRSCPGIILALPILGITIGRMVQNFELLPPPGQSKVDTSEKGGQFSLHILNHSIIVMKPRNC,1.035,0.014940349792936526,s^(-1),wildtype,SABIO, +train_WT_idx001416,train,kcat,esmc,5,WT,1416,1.1.1.21,Homo sapiens,3-methoxyphenylglyoxal,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MAVLSRMRLRWALLDTRVMGHGLCPQGARAKAAIPAALRDHESTEGPGTGQDRPRLRSLAELPGPGTLRFLFQLFLRGYVLHLHELQALNKAKYGPMWTTTFGTRTNVNLASAPLLEQVMRQEGKYPIRDSMEQWKEHRDHKGLSYGIFITQGQQWYHLRHSLNQRMLKPAEAALYTDALNEVISDFIARLDQVRTESASGDQVPDVAHLLYHLALEAICYILFEKRVGCLEPSIPEDTATFIRSVGLMFKNSVYVTFLPKWSRPLLPFWKRYMNNWDNIFSFGEKMIHQKVQEIEAQLQAAGPDGVQVSGYLHFLLTKELLSPQETVGTFPELILAGVDTTSNTLTWALYHLSKNPEIQEALHKEVTGVVPFGKVPQNKDFAHMPLLKAVIKETLRLYPVVPTNSRIITEKETEINGFLFPKNTQFVLCHYVVSRDPSVFPEPESFQPHRWLRKREDDNSGIQHPFGSVPFGYGVRSCLGRRIAELEMQLLLSRLIQKYEVVLSPGMGEVKSVSRIVLVPSKKVSLRFLQRQ,0.1833333,-0.7367586441880588,s^(-1),wildtype,SABIO, +train_WT_idx001418,train,kcat,esmc,5,WT,1418,1.1.1.21,Homo sapiens,1-naphthaldehyde,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MWKLWRAEEGAAALGGALFLLLFALGVRQLLKQRRPMGFPPGPPGLPFIGNIYSLAASSELPHVYMRKQSQVYGEIFSLDLGGISTVVLNGYDVVKECLVHQSEIFADRPCLPLFMKMTKMGGLLNSRYGRGWVDHRRLAVNSFRYFGYGQKSFESKILEETKFFNDAIETYKGRPFDFKQLITNAVSNITNLIIFGERFTYEDTDFQHMIELFSENVELAASASVFLYNAFPWIGILPFGKHQQLFRNAAVVYDFLSRLIEKASVNRKPQLPQHFVDAYLDEMDQGKNDPSSTFSKENLIFSVGELIIAGTETTTNVLRWAILFMALYPNIQGQVQKEIDLIMGPNGKPSWDDKCKMPYTEAVLHEVLRFCNIVPLGIFHATSEDAVVRGYSIPKGTTVITNLYSVHFDEKYWRDPEVFHPERFLDSSGYFAKKEALVPFSLGRRHCLGEHLARMEMFLFFTALLQRFHLHFPHELVPDLKPRLGMTLQPQPYLICAERR,0.0195,-1.709965388637482,s^(-1),wildtype,SABIO, +train_WT_idx001419,train,kcat,esmc,5,WT,1419,1.1.1.21,Candida tenuis,nadph,CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,MLAKGLPPRSVLVKGCQTFLSAPREGLGRLRVPTGEGAGISTRSPRPFNEIPSPGDNGWLNLYHFWRETGTHKVHLHHVQNFQKYGPIYREKLGNVESVYVIDPEDVALLFKSEGPNPERFLIPPWVAYHQYYQRPIGVLLKKSAAWKKDRVALNQEVMAPEATKNFLPLLDAVSRDFVSVLHRRIKKAGSGNYSGDISDDLFRFAFESITNVIFGERQGMLEEVVNPEAQRFIDAIYQMFHTSVPMLNLPPDLFRLFRTKTWKDHVAAWDVIFSKADIYTQNFYWELRQKGSVHHDYRGILYRLLGDSKMSFEDIKANVTEMLAGGVDTTSMTLQWHLYEMARNLKVQDMLRAEVLAARHQAQGDMATMLQLVPLLKASIKETLRLHPISVTLQRYLVNDLVLRDYMIPAKTLVQVAIYALGREPTFFFDPENFDPTRWLSKDKNITYFRNLGFGWGVRQCLGRRIAELEMTIFLINMLENFRVEIQHLSDVGTTFNLILMPEKPISFTFWPFNQEATQQ,0.001716667,-2.765313941349454,s^(-1),wildtype,SABIO, +train_WT_idx001420,train,kcat,esmc,5,WT,1420,1.1.1.21,Candida tenuis,p-tolualdehyde,CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,MLARGLPLRSALVKACPPILSTVGEGWGHHRVGTGEGAGISTKTPRPYSEIPSPGDNGWLNLYHFWREKGSQRIHFRHIENFQKYGPIYREKLGNLESVYIIHPEDVAHLFKFEGSYPERYDIPPWLAYHRYYQKPIGVLFKKSGTWKKDRVVLNTEVMAPEAIKNFIPLLNPVSQDFVSLLHKRIKQQGSGKFVGDIKEDLFHFAFESITNVMFGERLGMLEETVNPEAQKFIDAVYKMFHTSVPLLNVPPELYRLFRTKTWRDHVAAWDTIFNKAEKYTEIFYQDLRRKTEFRNYPGILYCLLKSEKMLLEDVKANITEMLAGGVNTTSMTLQWHLYEMARSLNVQEMLREEVLNARRQAEGDISKMLQMVPLLKASIKETLRLHPISVTLQRYPESDLVLQDYLIPAKTLVQVAIYAMGRDPAFFSSPDKFDPTRWLSKDKDLIHFRNLGFGWGVRQCVGRRIAELEMTLFLIHILENFKVEMQHIGDVDTIFNLILTPDKPIFLVFRPFNQDPPQA,0.655,-0.18375870000821692,s^(-1),wildtype,SABIO, +train_WT_idx001421,train,kcat,esmc,5,WT,1421,1.1.1.21,Candida tenuis,4-fluorobenzaldehyde,N[C@@H](Cc1ccccc1)C(=O)O,MAAVVLENGVLSRKLSDFGQETSYIEDNSNQNGAISLIFSLKEEVGALAKVLRLFEENDINLTHIESRPSRLNKDEYEFFTYLDKRTKPVLGSIIKSLRNDIGATVHELSRDKEKNTVPWFPRTIQELDRFANQILSYGAELDADHPGFKDPVYRARRKQFADIAYNYRHGQPIPRVEYTEEEKQTWGTVFRTLKALYKTHACYEHNHIFPLLEKYCGFREDNIPQLEDVSQFLQTCTGFRLRPVAGLLSSRDFLGGLAFRVFHCTQYIRHGSKPMYTPEPDICHELLGHVPLFSDRSFAQFSQEIGLASLGAPDEYIEKLATIYWFTVEFGLCKEGDSIKAYGAGLLSSFGELQYCLSDKPKLLPLELEKTACQEYSVTEFQPLYYVAESFSDAKEKVRTFAATIPRPFSVRYDPYTQRVEVLDNTQQLKILADSINSEVGILCNALQKIKS,9.7,0.9867717342662449,s^(-1),wildtype,SABIO, +train_WT_idx001422,train,kcat,esmc,5,WT,1422,1.1.1.21,Candida tenuis,4-bromobenzaldehyde,CC1CNc2[nH]c(=N)nc(O)c2N1,MAAVVLENGVLSRKLSDFGQETSYIEDNSNQNGAISLIFSLKEEVGALAKVLRLFEENDINLTHIESRPSRLNKDEYEFFTYLDKRTKPVLGSIIKSLRNDIGATVHELSRDKEKNTVPWFPRTIQELDRFANQILSYGAELDADHPGFKDPVYRARRKQFADIAYNYRHGQPIPRVEYTEEEKQTWGTVFRTLKALYKTHACYEHNHIFPLLEKYCGFREDNIPQLEDVSQFLQTCTGFRLRPVAGLLSSRDFLGGLAFRVFHCTQYIRHGSKPMYTPEPDICHELLGHVPLFSDRSFAQFSQEIGLASLGAPDEYIEKLATIYWFTVEFGLCKEGDSIKAYGAGLLSSFGELQYCLSDKPKLLPLELEKTACQEYSVTEFQPLYYVAESFSDAKEKVRTFAATIPRPFSVRYDPYTQRVEVLDNTQQLKILADSINSEVGILCNALQKIKS,7.85,0.8948696567452525,s^(-1),wildtype,SABIO, +train_WT_idx001423,train,kcat,esmc,5,WT,1423,1.1.1.21,Candida tenuis,p-nitrobenzaldehyde,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MAAVVLENGVLSRKLSDFGQETSYIEDNSNQNGAISLIFSLKEEVGALAKVLRLFEENDINLTHIESRPSRLNKDEYEFFTYLDKRTKPVLGSIIKSLRNDIGATVHELSRDKEKNTVPWFPRTIQELDRFANQILSYGAELDADHPGFKDPVYRARRKQFADIAYNYRHGQPIPRVEYTEEEKQTWGTVFRTLKALYKTHACYEHNHIFPLLEKYCGFREDNIPQLEDVSQFLQTCTGFRLRPVAGLLSSRDFLGGLAFRVFHCTQYIRHGSKPMYTPEPDICHELLGHVPLFSDRSFAQFSQEIGLASLGAPDEYIEKLATIYWFTVEFGLCKEGDSIKAYGAGLLSSFGELQYCLSDKPKLLPLELEKTACQEYSVTEFQPLYYVAESFSDAKEKVRTFAATIPRPFSVRYDPYTQRVEVLDNTQQLKILADSINSEVGILCNALQKIKS,0.55,-0.2596373105057561,s^(-1),wildtype,SABIO, +train_WT_idx001424,train,kcat,esmc,5,WT,1424,1.1.1.21,Candida tenuis,3-bromobenzaldehyde,CC1CNc2[nH]c(=N)nc(O)c2N1,MPTPSAPSPQPKGFRRAVSEQDAKQAEAVTSPRFIGRRQSLIEDARKEREAAAAAAAAAVASSEPGNPLEAVVFEERDGNAVLNLLFSLRGTKPSSLSRAVKVFETFEAKIHHLETRPAQRPLAGSPHLEYFVRFEVPSGDLAALLSSVRRVSDDVRSAREDKVPWFPRKVSELDKCHHLVTKFDPDLDLDHPGFSDQVYRQRRKLIAEIAFQYKHGEPIPHVEYTAEEIATWKEVYVTLKGLYATHACREHLEGFQLLERYCGYREDSIPQLEDVSRFLKERTGFQLRPVAGLLSARDFLASLAFRVFQCTQYIRHASSPMHSPEPDCCHELLGHVPMLADRTFAQFSQDIGLASLGASDEEIEKLSTVYWFTVEFGLCKQNGELKAYGAGLLSSYGELLHSLSEEPEVRAFDPDTAAVQPYQDQTYQPVYFVSESFNDAKDKLRNYASRIQRPFSVKFDPYTLAIDVLDSPHTIQRSLEGVQDELHTLAHALSAIS,2.516667,0.40082575443196994,s^(-1),wildtype,SABIO, +train_WT_idx001425,train,kcat,esmc,5,WT,1425,1.1.1.21,Bos taurus,d-glucose,N[C@@H](Cc1ccc(O)cc1)C(=O)O,MPTPSAPSPQPKGFRRAVSEQDAKQAEAVTSPRFIGRRQSLIEDARKEREAAAAAAAAAVASSEPGNPLEAVVFEERDGNAVLNLLFSLRGTKPSSLSRAVKVFETFEAKIHHLETRPAQRPLAGSPHLEYFVRFEVPSGDLAALLSSVRRVSDDVRSAREDKVPWFPRKVSELDKCHHLVTKFDPDLDLDHPGFSDQVYRQRRKLIAEIAFQYKHGEPIPHVEYTAEEIATWKEVYVTLKGLYATHACREHLEGFQLLERYCGYREDSIPQLEDVSRFLKERTGFQLRPVAGLLSARDFLASLAFRVFQCTQYIRHASSPMHSPEPDCCHELLGHVPMLADRTFAQFSQDIGLASLGASDEEIEKLSTVYWFTVEFGLCKQNGELKAYGAGLLSSYGELLHSLSEEPEVRAFDPDTAAVQPYQDQTYQPVYFVSESFNDAKDKLRNYASRIQRPFSVKFDPYTLAIDVLDSPHTIQRSLEGVQDELHTLAHALSAIS,2.75,0.43933269383026263,s^(-1),wildtype,SABIO, +train_WT_idx001426,train,kcat,esmc,5,WT,1426,1.1.1.21,Bos taurus,d-glucose,[Fe+2],MPTPSAPSPQPKGFRRAVSEQDAKQAEAVTSPRFIGRRQSLIEDARKEREAAAAAAAAAVASSEPGNPLEAVVFEERDGNAVLNLLFSLRGTKPSSLSRAVKVFETFEAKIHHLETRPAQRPLAGSPHLEYFVRFEVPSGDLAALLSSVRRVSDDVRSAREDKVPWFPRKVSELDKCHHLVTKFDPDLDLDHPGFSDQVYRQRRKLIAEIAFQYKHGEPIPHVEYTAEEIATWKEVYVTLKGLYATHACREHLEGFQLLERYCGYREDSIPQLEDVSRFLKERTGFQLRPVAGLLSARDFLASLAFRVFQCTQYIRHASSPMHSPEPDCCHELLGHVPMLADRTFAQFSQDIGLASLGASDEEIEKLSTVYWFTVEFGLCKQNGELKAYGAGLLSSYGELLHSLSEEPEVRAFDPDTAAVQPYQDQTYQPVYFVSESFNDAKDKLRNYASRIQRPFSVKFDPYTLAIDVLDSPHTIQRSLEGVQDELHTLAHALSAIS,2.75,0.43933269383026263,s^(-1),wildtype,SABIO, +train_WT_idx001427,train,kcat,esmc,5,WT,1427,1.1.1.21,Bos taurus,d-glucose,N[C@@H](Cc1ccccc1)C(=O)O,MPTPSAPSPQPKGFRRAVSEQDAKQAEAVTSPRFIGRRQSLIEDARKEREAAAAAAAAAVASSEPGNPLEAVVFEERDGNAVLNLLFSLRGTKPSSLSRAVKVFETFEAKIHHLETRPAQRPLAGSPHLEYFVRFEVPSGDLAALLSSVRRVSDDVRSAREDKVPWFPRKVSELDKCHHLVTKFDPDLDLDHPGFSDQVYRQRRKLIAEIAFQYKHGEPIPHVEYTAEEIATWKEVYVTLKGLYATHACREHLEGFQLLERYCGYREDSIPQLEDVSRFLKERTGFQLRPVAGLLSARDFLASLAFRVFQCTQYIRHASSPMHSPEPDCCHELLGHVPMLADRTFAQFSQDIGLASLGASDEEIEKLSTVYWFTVEFGLCKQNGELKAYGAGLLSSYGELLHSLSEEPEVRAFDPDTAAVQPYQDQTYQPVYFVSESFNDAKDKLRNYASRIQRPFSVKFDPYTLAIDVLDSPHTIQRSLEGVQDELHTLAHALSAIS,1.6,0.2041199826559248,s^(-1),wildtype,BRENDA, +train_WT_idx001428,train,kcat,esmc,5,WT,1428,1.1.1.21,Bos taurus,d-glucose,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MIEDNKENKDHSLERGRASLIFSLKNEVGGLIKALKIFQEKHVNLLHIESRKSKRRNSEFEIFVDCDINREQLNDIFHLLKSHTNVLSVNLPDNFTLKEDGMETVPWFPKKISDLDHCANRVLMYGSELDADHPGFKDNVYRKRRKYFADLAMNYKHGDPIPKVEFTEEEIKTWGTVFQELNKLYPTHACREYLKNLPLLSKYCGYREDNIPQLEDVSNFLKERTGFSIRPVAGYLSPRDFLSGLAFRVFHCTQYVRHSSDPFYTPEPDTCHELLGHVPLLAEPSFAQFSQEIGLASLGASEEAVQKLATCYFFTVEFGLCKQDGQLRVFGAGLLSSISELKHALSGHAKVKPFDPKITCKQECLITTFQDVYFVSESFEDAKEKMREFTKTIKRPFGVKYNPYTRSIQILKDTKSITSAMNELQHDLDVVSDALAKVSRKPSI,2.6683335,0.4262401086621064,s^(-1),wildtype,BRENDA, +train_WT_idx001429,train,kcat,esmc,5,WT,1429,1.1.1.21,Bos taurus,d-glucuronate,[Fe+2],MIEDNKENKDHSLERGRASLIFSLKNEVGGLIKALKIFQEKHVNLLHIESRKSKRRNSEFEIFVDCDINREQLNDIFHLLKSHTNVLSVNLPDNFTLKEDGMETVPWFPKKISDLDHCANRVLMYGSELDADHPGFKDNVYRKRRKYFADLAMNYKHGDPIPKVEFTEEEIKTWGTVFQELNKLYPTHACREYLKNLPLLSKYCGYREDNIPQLEDVSNFLKERTGFSIRPVAGYLSPRDFLSGLAFRVFHCTQYVRHSSDPFYTPEPDTCHELLGHVPLLAEPSFAQFSQEIGLASLGASEEAVQKLATCYFFTVEFGLCKQDGQLRVFGAGLLSSISELKHALSGHAKVKPFDPKITCKQECLITTFQDVYFVSESFEDAKEKMREFTKTIKRPFGVKYNPYTRSIQILKDTKSITSAMNELQHDLDVVSDALAKVSRKPSI,2.166667,0.33579216873772366,s^(-1),wildtype,SABIO, +train_WT_idx001430,train,kcat,esmc,5,WT,1430,1.1.1.21,Bos taurus,d-sorbitol,CC(O)C(O)C1CNc2[nH]c(=N)nc(O)c2N1,MQPAMMMFSSKYWARRGFSLDSAVPEEHQLLGSSTLNKPNSGKNDDKGNKGSSKREAATESGKTAVVFSLKNEVGGLVKALRLFQEKRVNMVHIESRKSRRRSSEVEIFVDCECGKTEFNELIQLLKFQTTIVTLNPPENIWTEEEELEDVPWFPRKISELDKCSHRVLMYGSELDADHPGFKDNVYRQRRKYFVDVAMGYKYGQPIPRVEYTEEETKTWGVVFRELSKLYPTHACREYLKNFPLLTKYCGYREDNVPQLEDVSMFLKERSGFTVRPVAGYLSPRDFLAGLAYRVFHCTQYIRHGSDPLYTPEPDTCHELLGHVPLLADPKFAQFSQEIGLASLGASDEDVQKLATCYFFTIEFGLCKQEGQLRAYGAGLLSSIGELKHALSDKACVKAFDPKTTCLQECLITTFQEAYFVSESFEEAKEKMRDFAKSITRPFSVYFNPYTQSIEILKDTRSIENVVQDLRSDLNTVCDALNKMNQYLGI,5.6501665,0.7520612458664836,s^(-1),wildtype,SABIO, +train_WT_idx001431,train,kcat,esmc,5,WT,1431,1.1.1.21,Homo sapiens,nadp+,[Cu+2],MAGRARSGLLLLLLGLLALQSSCLAFRSPLSVFKRFKETTRSFSNECLGTIGPVTPLDASDFALDIRMPGVTPKESDTYFCMSMRLPVDEEAFVIDFKPRASMDTVHHMLLFGCNMPSSTGSYWFCDEGTCTDKANILYAWARNAPPTRLPKGVGFRVGGETGSKYFVLQVHYGDISAFRDNHKDCSGVSVHLTRVPQPLIAGMYLMMSVDTVIPPGEKVVNADISCQYKMYPMHVFAYRVHTHHLGKVVSGYRVRNGQWTLIGRQNPQLPQAFYPVEHPVDVTFGDILAARCVFTGEGRTEATHIGGTSSDEMCNLYIMYYMEAKYALSFMTCTKNVAPDMFRTIPAEANIPIPVKPDMVMMHGHHKEAENKEKSALMQQPKQGEEEVLEQGDFYSLLSKLLGEREDVHVHKYNPTEKTESGSDLVAEIANVVQKKDLGRSDAREGAEHEEWGNAILVRDRIHRFHQLESTLRPAESRAFSFQQPGEGPWEPEPSGDFHVEEELDWPGVYLLPGQVSGVALDSKNNLVIFHRGDHVWDGNSFDSKFVYQQRGLGPIEEDTILVIDPNNAEILQSSGKNLFYLPHGLSIDTDGNYWVTDVALHQVFKLDPHSKEGPLLILGRSMQPGSDQNHFCQPTDVAVEPSTGAVFVSDGYCNSRIVQFSPSGKFVTQWGEESSGSSPRPGQFSVPHSLALVPHLDQLCVADRENGRIQCFKTDTKEFVREIKHASFGRNVFAISYIPGFLFAVNGKPYFGDQEPVQGFVMNFSSGEIIDVFKPVRKHFDMPHDIVASEDGTVYIGDAHTNTVWKFTLTEKMEHRSVKKAGIEVQEIKEAEAVVEPKVENKPTSSELQKMQEKQKLSTEPGSGVSVVLITTLLVIPVLVLLAIVMFIRWKKSRAFGDHDRKLESSSGRVLGRFRGKGSGGLNLGNFFASRKGYSRKGFDRVSTEGSDQEKDEDDGTESEEEYSAPLPKPAPSS,14.0,1.146128035678238,s^(-1),wildtype,SABIO, +train_WT_idx001434,train,kcat,esmc,5,WT,1434,1.1.1.21,Homo sapiens,glyceraldehyde,O=C1O[C@H]([C@@H](O)CO)C([O-])=C1O,MDSFPVINMEKLEGQERAATMKLINDACENWGFFELVNHSIPVELMDEVERLTKEHYKKCMEQRFKELMASKVEGAVVDANDMDWESTFFIRHLPVSNLSEIPDLTDEHRKVMKEFAEKLEKLAEQVLDLLCENLGLEKGYLKMAFAGTTTGLPTFGTKVSNYPPCPRPELFKGLRAHTDAGGLILLFQDDRVAGLQLLKDGEWVDVPPMNHSIVINLGDQVEVITNGKYKSVMHRVVAQTDGNRMSLASFYNPGSDAVIFPAPALVEKEAEEKKEVYPKFVFEDYMNLYAGLKFQAKEPRFEVMKMKAVETANLSPITT,0.09333333,-1.0299632388879607,s^(-1),wildtype,SABIO, +train_WT_idx001436,train,kcat,esmc,5,WT,1436,1.1.1.21,Homo sapiens,glyceraldehyde,CNC[C@H](O)c1ccc(O)c(O)c1,MLLAALYCLLWSFRTSAGHFPRACASSKSLTEKECCPPWAGDGSPCGRLSGRGSCQDVILSTAPLGPQFPFTGVDDRESWPSIFYNRTCQCFSNFMGFNCGSCKFGFRGPRCTERRLLVRRNIFDLSVPEKNKFLAYLTLAKHTTSPDYVIPTGTYGQMNHGTTPLFNDVSVYDLFVWMHYYVSRDTLLGDSEVWRDIDFAHEAPGFLPWHRLFLLLWEQEIQKLTGDENFTIPYWDWRDAENCDVCTDEYMGGRNPANPNLLSPASFFSSWQIVCSRLEEYNSRQALCNGTSEGPLLRNPGNHDKARTPRLPSSADVEFCLSLTQYESGSMDKAANFSFRNTLEGFADPVTGIADASQSSMHNALHIYMNGTMSQVPGSANDPIFLLHHAFVDSIFEQWLRKYHPLQDVYPEANAPIGHNRESYMVPFIPLYRNGDFFISSKDXGYDYSYLQDSEPDIFQDYIKPYLEQAQRIWPWLIGAAVVGSVLTAVLGGLTSLLCRRKRNQLPEEKQPLLMEKEDYHNLMYQSHL,0.0299,-1.5243288116755704,s^(-1),wildtype,SABIO, +train_WT_idx001437,train,kcat,esmc,5,WT,1437,1.1.1.21,Homo sapiens,9-cis-retinal,CNC[C@H](O)c1ccc(O)c(O)c1,MSELEKAVVALIDVFHQYSGREGDKHKLKKSELKELINNELSHFLEEIKEQEVVDKVMETLDSDGDGECDFQEFMAFVAMITTACHEFFEHE,1.48e-06,-5.8297382846050425,s^(-1),wildtype,SABIO, +train_WT_idx001438,train,kcat,esmc,5,WT,1438,1.1.1.21,Homo sapiens,9-cis-retinal,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,MSLIATVGPTGGVKNRLNIVDFVKNEKFFTLYVRSLELLQAKEQHDYSSFFQLAGIHGLPFTEWAKERPSMNLYKAGYCTHGQVLFPTWHRTYLSVLEQILQGAAIEVAKKFTSNQTDWVQAAQDLRQPYWDWGFELMPPDEVIKNEEVNITNYDGKKISVKNPILRYHFHPIDPSFKPYGDFATWRTTVRNPDRNRREDIPGLIKKMRLEEGQIREKTYNMLKFNDAWERFSNHGISDDQHANSLESVHDDIHVMVGYGKIEGHMDHPFFAAFDPIFWLHHTNVDRLLSLWKAINPDVWVTSGRNRDGTMGIAPNAQINSETPLEPFYQSGDKVWTSASLADTARLGYSYPDFDKLVGGTKELIRDAIDDLIDERYGSKPSSGARNTAFDLLADFKGITKEHKEDLKMYDWTIHVAFKKFELKESFSLLFYFASDGGDYDQENCFVGSINAFRGTAPETCANCQDNENLIQEGFIHLNHYLARDLESFEPQDVHKFLKEKGLSYKLYSRGDKPLTSLSVKIEGRPLHLPPGEHRPKYDHTQARVVFDDVAVHVIN,6.2,0.7923916894982539,s^(-1),wildtype,SABIO, +train_WT_idx001440,train,kcat,esmc,5,WT,1440,1.1.1.21,Homo sapiens,nadph,O=C(O)Cc1ccc(O)c(O)c1,MSLIATVGPTGGVKNRLNIVDFVKNEKFFTLYVRSLELLQAKEQHDYSSFFQLAGIHGLPFTEWAKERPSMNLYKAGYCTHGQVLFPTWHRTYLSVLEQILQGAAIEVAKKFTSNQTDWVQAAQDLRQPYWDWGFELMPPDEVIKNEEVNITNYDGKKISVKNPILRYHFHPIDPSFKPYGDFATWRTTVRNPDRNRREDIPGLIKKMRLEEGQIREKTYNMLKFNDAWERFSNHGISDDQHANSLESVHDDIHVMVGYGKIEGHMDHPFFAAFDPIFWLHHTNVDRLLSLWKAINPDVWVTSGRNRDGTMGIAPNAQINSETPLEPFYQSGDKVWTSASLADTARLGYSYPDFDKLVGGTKELIRDAIDDLIDERYGSKPSSGARNTAFDLLADFKGITKEHKEDLKMYDWTIHVAFKKFELKESFSLLFYFASDGGDYDQENCFVGSINAFRGTAPETCANCQDNENLIQEGFIHLNHYLARDLESFEPQDVHKFLKEKGLSYKLYSRGDKPLTSLSVKIEGRPLHLPPGEHRPKYDHTQARVVFDDVAVHVIN,631.6,2.8004421213362565,s^(-1),wildtype,SABIO, +train_WT_idx001441,train,kcat,esmc,5,WT,1441,1.1.1.21,Homo sapiens,pyridine-3-aldehyde,CC(C(=O)O)c1ccc(O)c(O)c1,MSLIATVGPTGGVKNRLNIVDFVKNEKFFTLYVRSLELLQAKEQHDYSSFFQLAGIHGLPFTEWAKERPSMNLYKAGYCTHGQVLFPTWHRTYLSVLEQILQGAAIEVAKKFTSNQTDWVQAAQDLRQPYWDWGFELMPPDEVIKNEEVNITNYDGKKISVKNPILRYHFHPIDPSFKPYGDFATWRTTVRNPDRNRREDIPGLIKKMRLEEGQIREKTYNMLKFNDAWERFSNHGISDDQHANSLESVHDDIHVMVGYGKIEGHMDHPFFAAFDPIFWLHHTNVDRLLSLWKAINPDVWVTSGRNRDGTMGIAPNAQINSETPLEPFYQSGDKVWTSASLADTARLGYSYPDFDKLVGGTKELIRDAIDDLIDERYGSKPSSGARNTAFDLLADFKGITKEHKEDLKMYDWTIHVAFKKFELKESFSLLFYFASDGGDYDQENCFVGSINAFRGTAPETCANCQDNENLIQEGFIHLNHYLARDLESFEPQDVHKFLKEKGLSYKLYSRGDKPLTSLSVKIEGRPLHLPPGEHRPKYDHTQARVVFDDVAVHVIN,553.5,2.7431176252147416,s^(-1),wildtype,SABIO, +train_WT_idx001443,train,kcat,esmc,5,WT,1443,1.1.1.21,Homo sapiens,pyridine-3-aldehyde,CCOc1ccc(O)cc1,MSLIATVGPTGGVKNRLNIVDFVKNEKFFTLYVRSLELLQAKEQHDYSSFFQLAGIHGLPFTEWAKERPSMNLYKAGYCTHGQVLFPTWHRTYLSVLEQILQGAAIEVAKKFTSNQTDWVQAAQDLRQPYWDWGFELMPPDEVIKNEEVNITNYDGKKISVKNPILRYHFHPIDPSFKPYGDFATWRTTVRNPDRNRREDIPGLIKKMRLEEGQIREKTYNMLKFNDAWERFSNHGISDDQHANSLESVHDDIHVMVGYGKIEGHMDHPFFAAFDPIFWLHHTNVDRLLSLWKAINPDVWVTSGRNRDGTMGIAPNAQINSETPLEPFYQSGDKVWTSASLADTARLGYSYPDFDKLVGGTKELIRDAIDDLIDERYGSKPSSGARNTAFDLLADFKGITKEHKEDLKMYDWTIHVAFKKFELKESFSLLFYFASDGGDYDQENCFVGSINAFRGTAPETCANCQDNENLIQEGFIHLNHYLARDLESFEPQDVHKFLKEKGLSYKLYSRGDKPLTSLSVKIEGRPLHLPPGEHRPKYDHTQARVVFDDVAVHVIN,132.0,2.12057393120585,s^(-1),wildtype,BRENDA, +train_WT_idx001446,train,kcat,esmc,5,WT,1446,1.1.1.21,Homo sapiens,glucuronate,CC(C)(C)c1ccc(O)cc1,MSRVVITGVSGTIANRLEINDFVKNDKFFSLYIQALQVMSSVPPQENVRSFFQIGGIHGLPYTPWDGITGDQPFDPNTQWGGYCTHGSVLFPTWHRPYVLLYEQILHKHVQDIAATYTTSDKAAWVQAAANLRQPYWDWAANAVPPDQVIVSKKVTITGSNGHKVEVDNPLYHYKFHPIDSSFPRPYSEWPTTLRQPNSSRPNATDNVAKLRNVLRASQENITSNTYSMLTRVHTWKAFSNHTVGDGGSTSNSLEAIHDGIHVDVGGGGHMGDPAVAAFDPIFFLHHCNVDRLLSLWAAINPGVWVSPGDSEDGTFILPPEAPVDVSTPLTPFSNTETTFWASGGITDTTKLGYTYPEFNGLDLGNAQAVKAAIGNIVNRLYGASVFSGFAAATSAIGAGSVASLAADVPLEKAPAPAPEAAAQPPVPAPAHVEPAVRAVSVHAAAAQPHAEPPVHVSAGGHPSPHGFYDWTARIEFKKYEFGSSFSVLLFLGPVPEDPEQWLVSPNFVGAHHAFVNSAAGHCANCRSQGNVVVEGFVHLTKYISEHAGLRSLNPEVVEPYLTNELHWRVLKADGSVGQLESLEVSVYGTPMNLPVGAMFPVPGNRRHFHGITHGRVGGSRHAIV,13.2,1.1205739312058498,s^(-1),wildtype,SABIO, +train_WT_idx001447,train,kcat,esmc,5,WT,1447,1.1.1.21,Homo sapiens,d-galactose,CC(C)(C)c1ccc(O)c(O)c1,MSRVVITGVSGTIANRLEINDFVKNDKFFSLYIQALQVMSSVPPQENVRSFFQIGGIHGLPYTPWDGITGDQPFDPNTQWGGYCTHGSVLFPTWHRPYVLLYEQILHKHVQDIAATYTTSDKAAWVQAAANLRQPYWDWAANAVPPDQVIVSKKVTITGSNGHKVEVDNPLYHYKFHPIDSSFPRPYSEWPTTLRQPNSSRPNATDNVAKLRNVLRASQENITSNTYSMLTRVHTWKAFSNHTVGDGGSTSNSLEAIHDGIHVDVGGGGHMGDPAVAAFDPIFFLHHCNVDRLLSLWAAINPGVWVSPGDSEDGTFILPPEAPVDVSTPLTPFSNTETTFWASGGITDTTKLGYTYPEFNGLDLGNAQAVKAAIGNIVNRLYGASVFSGFAAATSAIGAGSVASLAADVPLEKAPAPAPEAAAQPPVPAPAHVEPAVRAVSVHAAAAQPHAEPPVHVSAGGHPSPHGFYDWTARIEFKKYEFGSSFSVLLFLGPVPEDPEQWLVSPNFVGAHHAFVNSAAGHCANCRSQGNVVVEGFVHLTKYISEHAGLRSLNPEVVEPYLTNELHWRVLKADGSVGQLESLEVSVYGTPMNLPVGAMFPVPGNRRHFHGITHGRVGGSRHAIV,294.0,2.4683473304121573,s^(-1),wildtype,SABIO, +train_WT_idx001448,train,kcat,esmc,5,WT,1448,1.1.1.213,Rattus norvegicus,5alpha-androstane-3alpha-ol-17-one,CC(C(=O)O)c1ccc(O)c(O)c1,MSRVVITGVSGTIANRLEINDFVKNDKFFSLYIQALQVMSSVPPQENVRSFFQIGGIHGLPYTPWDGITGDQPFDPNTQWGGYCTHGSVLFPTWHRPYVLLYEQILHKHVQDIAATYTTSDKAAWVQAAANLRQPYWDWAANAVPPDQVIVSKKVTITGSNGHKVEVDNPLYHYKFHPIDSSFPRPYSEWPTTLRQPNSSRPNATDNVAKLRNVLRASQENITSNTYSMLTRVHTWKAFSNHTVGDGGSTSNSLEAIHDGIHVDVGGGGHMGDPAVAAFDPIFFLHHCNVDRLLSLWAAINPGVWVSPGDSEDGTFILPPEAPVDVSTPLTPFSNTETTFWASGGITDTTKLGYTYPEFNGLDLGNAQAVKAAIGNIVNRLYGASVFSGFAAATSAIGAGSVASLAADVPLEKAPAPAPEAAAQPPVPAPAHVEPAVRAVSVHAAAAQPHAEPPVHVSAGGHPSPHGFYDWTARIEFKKYEFGSSFSVLLFLGPVPEDPEQWLVSPNFVGAHHAFVNSAAGHCANCRSQGNVVVEGFVHLTKYISEHAGLRSLNPEVVEPYLTNELHWRVLKADGSVGQLESLEVSVYGTPMNLPVGAMFPVPGNRRHFHGITHGRVGGSRHAIV,544.0,2.73559889969818,s^(-1),wildtype,SABIO, +train_WT_idx001450,train,kcat,esmc,5,WT,1450,1.1.1.213,Rattus norvegicus,5alpha-androstane-3alpha-ol-17-one,CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O,MDTTVPTFSLAELQQGLHQDEFRRCLRDKGLFYLTDCGLTDTELKSAKDLVIDFFEHGSEAEKRAVTSPVPTMRRGFTGLESESTAQITNTGSYSDYSMCYSMGTADNLFPSGDFERIWTQYFDRQYTASRAVAREVLRATGTEPDGGVEAFLDCEPLLRFRYFPQVPEHRSAEEQPLRMAPHYDLSMVTLIQQTPCANGFVSLQAEVGGAFTDLPYRPDAVLVFCGAIATLVTGGQVKAPRHHVAAPRRDQIAGSSRTSSVFFLRPNADFTFSVPLARECGFDVSLDGETATFQDWIGGNYVNIRRTSKA,0.062,-1.207608310501746,s^(-1),wildtype,SABIO, +train_WT_idx001451,train,kcat,esmc,5,WT,1451,1.1.1.213,Rattus norvegicus,5alpha-androstane-3alpha-ol-17-one,CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O,MDTTVPTFSLAELQQGLHQDEFRRCLRDKGLFYLTDCGLTDTELKSAKDLVIDFFEHGSEAEKRAVTSPVPTMRRGFTGLESESTAQITNTGSYSDYSMCYSMGTADNLFPSGDFERIWTQYFDRQYTASRAVAREVLRATGTEPDGGVEAFLDCEPLLRFRYFPQVPEHRSAEEQPLRMAPHYDLSMVTLIQQTPCANGFVSLQAEVGGAFTDLPYRPDAVLVFCGAIATLVTGGQVKAPRHHVAAPRRDQIAGSSRTSSVFFLRPNADFTFSVPLARECGFDVSLDGETATFQDWIGGNYVNIRRTSKA,0.067,-1.1739251972991736,s^(-1),wildtype,SABIO, +train_WT_idx001453,train,kcat,esmc,5,WT,1453,1.1.1.213,Rattus norvegicus,5alpha-androstane-3alpha-ol-17-one,CCCCCC(/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)OO,MSRQSISLRFPLLLLLLSPSPVFSADPGAPAPVNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPEIWTWLRTTLRPSPSFIHFLLTHGRWLWDFVNATFIRDTLMRLVLTVRSNLIPSPPTYNIAHDYISWESFSNVSYYTRILPSVPRDCPTPMDTKGKKQLPDAEFLSRRFLLRRKFIPDPQSTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDNLERQYQLRLFKDGKLKYQMLNGEVYPPSVEEAPVLMHYPRGIPPQSQMAVGQEVFGLLPGLMLYATIWLREHNRVCDLLKAEHPTWGDEQLFQTARLILIGETIKIVIEEYVQQLSGYFLQLKFDPELLFGAQFQYRNRIAMEFNQLYHWHPLMPDSFRVGPQDYSYEQFLFNTSMLVDYGVEALVDAFSRQPAGRIGGGRNIDHHILHVAVDVIKESRVLRLQPFNEYRKRFGMKPYTSFQELTGEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEMGAPFSLKGLLGNPICSPEYWKASTFGGEVGFNLVKTATLKKLVCLNTKTCPYVSFHVPDPRQEDRPGVERPPTEL,120.0,2.0791812460476247,s^(-1),wildtype,SABIO, +train_WT_idx001455,train,kcat,esmc,5,WT,1455,1.1.1.213,Rattus norvegicus,5alpha-androstane-3alpha-ol-17-one,COc1ccccc1O,MSRQSISLRFPLLLLLLSPSPVFSADPGAPAPVNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPEIWTWLRTTLRPSPSFIHFLLTHGRWLWDFVNATFIRDTLMRLVLTVRSNLIPSPPTYNIAHDYISWESFSNVSYYTRILPSVPRDCPTPMDTKGKKQLPDAEFLSRRFLLRRKFIPDPQSTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDNLERQYQLRLFKDGKLKYQMLNGEVYPPSVEEAPVLMHYPRGIPPQSQMAVGQEVFGLLPGLMLYATIWLREHNRVCDLLKAEHPTWGDEQLFQTARLILIGETIKIVIEEYVQQLSGYFLQLKFDPELLFGAQFQYRNRIAMEFNQLYHWHPLMPDSFRVGPQDYSYEQFLFNTSMLVDYGVEALVDAFSRQPAGRIGGGRNIDHHILHVAVDVIKESRVLRLQPFNEYRKRFGMKPYTSFQELTGEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEMGAPFSLKGLLGNPICSPEYWKASTFGGEVGFNLVKTATLKKLVCLNTKTCPYVSFHVPDPRQEDRPGVERPPTEL,17.0,1.2304489213782739,s^(-1),wildtype,SABIO, +train_WT_idx001456,train,kcat,esmc,5,WT,1456,1.1.1.213,Rattus norvegicus,5alpha-androstane-3alpha-ol-17-one,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-],MLARALLLCAVLALSHTANPCCSHPCQNRGVCMSVGFDQYKCDCTRTGFYGENCSTPEFLTRIKLFLKPTPNTVHYILTHFKGFWNVVNNIPFLRNAIMSYVLTSRSHLIDSPPTYNADYGYKSWEAFSNLSYYTRALPPVPDDCPTPLGVKGKKQLPDSNEIVEKLLLRRKFIPDPQGSNMMFAFFAQHFTHQFFKTDHKRGPAFTNGLGHGVDLNHIYGETLARQRKLRLFKDGKMKYQIIDGEMYPPTVKDTQAEMIYPPQVPEHLRFAVGQEVFGLVPGLMMYATIWLREHNRVCDVLKQEHPEWGDEQLFQTSRLILIGETIKIVIEDYVQHLSGYHFKLKFDPELLFNKQFQYQNRIAAEFNTLYHWHPLLPDTFQIHDQKYNYQQFIYNNSILLEHGITQFVESFTRQIAGRVAGGRNVPPAVQKVSQASIDQSRQMKYQSFNEYRKRFMLKPYESFEELTGEKEMSAELEALYGDIDAVELYPALLVEKPRPDAIFGETMVEVGAPFSLKGLMGNVICSPAYWKPSTFGGEVGFQIINTASIQSLICNNVKGCPFTSFSVPDPELIKTVTINASSSRSGLDDINPTVLLKERSTEL,49.9,1.69810054562339,s^(-1),wildtype,SABIO, +train_WT_idx001457,train,kcat,esmc,5,WT,1457,1.1.1.213,Rattus norvegicus,5alpha-androstane-3alpha-ol-17-one,C[N+](C)(C)[C@@H](Cc1cnc[nH]1)C(=O)[O-],MPSAESMTPSSALGQLKATGQHVLSKLQQQTSNADIIDIRRVAVEINLKTEITSMFRPKDGPRQLPTLLLYNERGLQLFERITYLEEYYLTNDEIKILTKHATEMASFIPSGAMIIELGSGNLRKVNLLLEALDNAGKAIDYYALDLSREELERTLAQVPSYKHVKCHGLLGTYDDGRDWLKAPENINKQKCILHLGSSIGNFNRSDAATFLKGFTDVLGPNDKMLIGVDACNDPARVYHAYNDKVGITHEFILNGLRNANEIIGETAFIEGDWRVIGEYVYDEEGGRHQAFYAPTRDTMVMGELIRSHDRIQIEQSLKYSKEESERLWSTAGLEQVSEWTYGNEYGLHLLAKSRMSFSLIPSVYARSALPTLDDWEALWATWDVVTRQMLPQEELLEKPIKLRNACIFYLGHIPTFLDIQLTKTTKQAPSEPAHFCKIFERGIDPDVDNPELCHAHSEIPDEWPPVEEILTYQETVRSRLRGLYAHGIANIPRNVGRAIWVGFEHELMHIETLLYMMLQSDKTLIPTHIPRPDFDKLARKAESERVPNQWFKIPAQEITIGLDDPEDGSDINKHYGWDNEKPPRRVQVAAFQAQGRPITNEEYAQYLLEKNIDKLPASWARLDNENISNGTTNSVSGHHSNRTSKQQLPSSFLEKTAVRTVYGLVPLKHALDWPVFASYDELAGCAAYMGGRIPTFEETRSIYAYADALKKKKEAERQLGRTVPAVNAHLTNNGVEITPPSSPSSETPAESSSPSDSNTTLITTEDLFSDLDGANVGFHNWHPMPITSKGNTLVGQGELGGVWEWTSSVLRKWEGFEPMELYPGYTADFFDEKHNIVLGGSWATHPRIAGRKSFVNWYQRNYPYAWVGARVVRDL,2.2683335,0.35570690672964445,s^(-1),wildtype,SABIO, +train_WT_idx001458,train,kcat,esmc,5,WT,1458,1.1.1.213,Rattus norvegicus,5alpha-androstane-3alpha-ol-17-one,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MVKTVAVMVGSLRKDSLAHKLMKVLQK,0.91,-0.040958607678906384,s^(-1),wildtype,SABIO, +train_WT_idx001460,train,kcat,esmc,5,WT,1460,1.1.1.213,Rattus norvegicus,nad+,[Fe+2],MTNALLSIAVLLFSMLSLAQAETHTFNWTTGWDYRNVDGLKSRPVITCNGQFPWPDITVNKGDRVQIYLTNGMNNTNTSMHFHGLFQNGTASMDGVPFLTQCPIAPGSTMLYNFTVDYNVGTYWYHSHTDGQYEDGMKGLFIIKDDSFPYDYDEELSLSLSEWYHDLVTDLTKSFMSVYNPTGAEPIPQNLIVNNTMNLTWEVQPDTTYLLRIVNVGGFVSQYFWIEDHEMTVVEIDGITTEKNVTDMLYITVAQRYTVLVHTKNDTDKNFAIMQKFDDTMLDVIPSDLQLNATSYMVYNKTAALPTQNYVDSIDNFLDDFYLQPYEKEAIYGEPDHVITVDVVMDNLKNGVNYAFFNNITYTAPKVPTLMTVLSSGDQANNSEIYGSNTHTFILEKDEIVEIVLNNQDTGTHPFHLHGHAFQTIQRDRTYDDALGEVPHSFDPDNHPAFPEYPMRRDTLYVRPQSNFVIRFKADNPGVWFFHCHIEWHLLQGLGLVLVEDPFGIQDAHSQQLSENHLEVCQSCSVATEGNAAANTLDLTDLTGENVQHAFIPTGFTKKGIIAMTFSCFAGILGIITIAIYGMMDMEDATEKVIRDLHVDPEVLLNEVDENEERQVNEDRHSTEKHQFLTKAKRFF,0.61416665,-0.21171376997404112,s^(-1),wildtype,SABIO, +train_WT_idx001461,train,kcat,esmc,5,WT,1461,1.1.1.213,Rattus norvegicus,nad+,[Fe+2],MDRRKFIKTSLFSALGFSVGGLSLLSCGGGGTTGSSSGQGSGTLSKQSLNIPGYFLFPDGQRVSITAKWTTLEVIPGKSTDMLVYEIDNEYNPVIFLRKGQTFSADFVNNSGEDSIIHWHGFRAPWKSDGHPYYAVKDGETYSYPDFTIIDRSGTYFYHPHPHGRTGYQVYYGLAGMIIIEDEDEDNLKQALDLEYGVIDIPLIIQDKTFDSSGQLVYNPMGHMGFWGDTILVNLTPNPYMDVERKIYRFRILNGSNARPYRLALLRGNQRMRFWVIGVEGGLLDTPKEVNEILVAPGERIDILVDFRDASVNDVIKLYNFPHNLIGMGMIGMRMGMGMERGMGMGNGMNMDMGMADNSEFEVMEFRVTKDSAYDKSIPQRLSEVTPINTDGAQVQRITLGMRRMVFTINGETWEDGYANPQDINNPKVLFEQNNGDVVIIEYVNNTGMYHPMHIHGFQFQVLERSLGPLRATDLGWKDTVIVAPMETVRIAVDMSHPYNEHQIYLLHCHILEHHDEGMMVNYRVNA,0.2833333,-0.5477023800988412,s^(-1),wildtype,SABIO, +train_WT_idx001462,train,kcat,esmc,5,WT,1462,1.1.1.213,Rattus norvegicus,nad+,[Cu+2],MNLEKFVDELPIPEVAEPVKKNPRQTYYEIAMEEVFLKVHRGLPPTKLWTYNGSLPGPTIKANRNEKVKVKWMNKLPLKHFLPVDHTIHAGHHDEPEVKTVVHLHGGVTPASSDGYPEAWFSRDFEATGPFFEREVYEYPNHQQACTLWYHDHAMALTRLNVYAGLAGFYLISDAFEKSLELPKDEYDIPLMIMDRTFQEDGALFYPSRPNNTPEESDLPDPSIVPFFCGETILVNGKVWPYLEVEPRKYRFRILNASNTRTYELHLDNDATILQIGSDGGFLPRPVQHQSFSIAPAERFDVIIDFSAYENKTIVLKNTAGCGQEVNPETDANIMQFKVTRPLKGRAAKTLRPIFKPLPPLRPSRADNERTLTLTGTQDKYGRPILLLDNRFWNDPVTENPRLGSVEVWNIVNPTRGTHPIHLHLVQFRVIDRRPFDTDIYQSTGEIVYTGPNEAPPLHEQGYKDTIQAHAGEVIRIIARFVPYSGRYVWHCHILEHEDYDMMRPMDII,0.32,-0.494850021680094,s^(-1),wildtype,SABIO, +train_WT_idx001463,train,kcat,esmc,5,WT,1463,1.1.1.213,Rattus norvegicus,nad+,Oc1nc(O)c2nc[nH]c2n1,MSLDLQGLAQAAARGPFVRVLVVETRGSTPREVGAEMRVWPDHTQGTIGGGTLEAEAITIARGLTAPALRRFPLGPALGQCCGGAVTLAFEPLDAESLTRIAGPFHARPLTGPDMPLAVQRALSLARNSGQRPPLLLDGWLIERLAPPAQELWIWGAGHVGRALVATLAPLPHWSIRWADFDESRFPEPIPETVMPVIAENPADLVPLAAASAHHLILTYSHALDLELCHRILRHGFAACGLIGSQTKWSRFQRRLRDLGHAHAQISRIACPIGDPRLGKEPQAIAISVAAALLRERVGHAGLTVNTEGQTG,100.5,2.002166061756508,s^(-1),wildtype,SABIO, +train_WT_idx001465,train,kcat,esmc,5,WT,1465,1.1.1.213,Rattus norvegicus,nad+,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MKSTKILILGAGPAGFSAAKAALGKCDDITMINSEKYLPYYRPRLNEIIAKNKSIDDILIKKNDWYEKNNIKVITSEFATSIDPNNKLVTLKSGEKIKYEKLIIASGSIANKIKVPHADEIFSLYSYDDALKIKDECKNKGKAFIIGGGILGIELAQAIIDSGTPASIGIILEYPLERQLDRDGGLFLKDKLDRLGIKIYTNSNFEEMGDLIRSSCVITAVGVKPNLDFIKDTEIASKRGILVNDHMETSIKDIYACGDVAEFYGKNPGLINIANKQGEVAGLNACGEDASYSEIIPSPILKVSGISIISCGDIENNKPSKVFRSTQEDKYIVCMLKENKIDAAAVIGDVSLGTKLKKAIDSSKSFDNISSLDAILNNL,400.0,2.6020599913279625,s^(-1),wildtype,SABIO, +train_WT_idx001466,train,kcat,esmc,5,WT,1466,1.1.1.213,Rattus norvegicus,3alpha-hydroxy-5beta-pregnane-20-one,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MTTAVTAAVSFPSTKTTSLSARSSSVISPDKISYKKVPLYYRNVSATGKMGPIRAQIASDVEAPPPAPAKVEKHSKKMEEGITVNKFKPKTPYVGRCLLNTKITGDDAPGETWHMVFSHEGEIPYREGQSVGVIPDGEDKNGKPHKLRLYSIASSALGDFGDAKSVSLCVKRLIYTNDAGETIKGVCSNFLCDLKPGAEVKLTGPVGKEMLMPKDPNATIIMLGTGTGIAPFRSFLWKMFFEKHDDYKFNGLAWLFLGVPTSSSLLYKEEFEKMKEKAPDNFRLDFAVSREQTNEKGEKMYIQTRMAQYAVELWEMLKKDNTYFYMCGLKGMEKGIDDIMVSLAAAEGIDWIEYKRQLKKAEQWNVEVY,25.0,1.3979400086720377,s^(-1),wildtype,SABIO, +train_WT_idx001467,train,kcat,esmc,5,WT,1467,1.1.1.213,Rattus norvegicus,nadph,[Cd+2],MTTAVTAAVSFPSTKTTSLSARSSSVISPDKISYKKVPLYYRNVSATGKMGPIRAQIASDVEAPPPAPAKVEKHSKKMEEGITVNKFKPKTPYVGRCLLNTKITGDDAPGETWHMVFSHEGEIPYREGQSVGVIPDGEDKNGKPHKLRLYSIASSALGDFGDAKSVSLCVKRLIYTNDAGETIKGVCSNFLCDLKPGAEVKLTGPVGKEMLMPKDPNATIIMLGTGTGIAPFRSFLWKMFFEKHDDYKFNGLAWLFLGVPTSSSLLYKEEFEKMKEKAPDNFRLDFAVSREQTNEKGEKMYIQTRMAQYAVELWEMLKKDNTYFYMCGLKGMEKGIDDIMVSLAAAEGIDWIEYKRQLKKAEQWNVEVY,12.6,1.100370545117563,s^(-1),wildtype,SABIO, +train_WT_idx001468,train,kcat,esmc,5,WT,1468,1.1.1.213,Rattus norvegicus,nadph,CC1=C(Br)C(=O)C(C(C)C)=C(Br)C1=O,MTTAVTAAVSFPSTKTTSLSARSSSVISPDKISYKKVPLYYRNVSATGKMGPIRAQIASDVEAPPPAPAKVEKHSKKMEEGITVNKFKPKTPYVGRCLLNTKITGDDAPGETWHMVFSHEGEIPYREGQSVGVIPDGEDKNGKPHKLRLYSIASSALGDFGDAKSVSLCVKRLIYTNDAGETIKGVCSNFLCDLKPGAEVKLTGPVGKEMLMPKDPNATIIMLGTGTGIAPFRSFLWKMFFEKHDDYKFNGLAWLFLGVPTSSSLLYKEEFEKMKEKAPDNFRLDFAVSREQTNEKGEKMYIQTRMAQYAVELWEMLKKDNTYFYMCGLKGMEKGIDDIMVSLAAAEGIDWIEYKRQLKKAEQWNVEVY,23.2,1.3654879848908996,s^(-1),wildtype,SABIO, +train_WT_idx001469,train,kcat,esmc,5,WT,1469,1.1.1.213,Rattus norvegicus,nadph,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MREDTKVYDITIIGGGPVGLFTAFYGGMRQASVKIIESLPQLGGQLSALYPEKYIYDVAGFPKIRAQELINNLKEQMAKFDQTICLEQAVESVEKQADGVFKLVTNEETHYSKTVIITAGNGAFKPRKLELENAEQYEGKNLHYFVDDLQKFAGRRVAILGGGDSAVDWALMLEPIAKEVSIIHRRDKFRAHEHSVENLHASKVNVLTPFVPAELIGEDKIEQLVLEEVKGDRKEILEIDDLIVNYGFVSSLGPIKNWGLDIEKNSIVVKSTMETNIEGFFAAGDICTYEGKVNLIASGFGEAPTAVNNAKAYMDPKARVQPLHSTSLFENK,517.35,2.713784453423072,s^(-1),wildtype,SABIO, +train_WT_idx001470,train,kcat,esmc,5,WT,1470,1.1.1.213,Rattus norvegicus,"5alpha-androstane-3,17-dione",N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MATVMAAAVSSFPSSSAVVAKASPASPCAAPHFRPRAVRAAIRAQASAVEAPATAKAKKESKKQEEGVVTNLYKPKEPYVGRCLLNTKITGDDAPGETWHMVFSTEGKIPYREGQSIGVIADGVDKNGKPHKVRLYSIASSAIGDFGDSKTVSLCVKRLIYTNDAGEIVKGVCSNFLCDLQPGDNVQITGPVGKEMLMPKDPNATIIMLATGTGIAPFRSFLWKMFFEKHDDYKFNGLGWLFLGVPTSSSLLYKEEFGKMKERAPENFRVDYAVSREQTNAAGERMYIQTRMAEYKEELWELLKKDNTYVYMCGLKGMEKGIDDIMVSLAEKDGIDWFDYKKQLKRGDQWNVEVY,130.0,2.113943352306837,s^(-1),wildtype,SABIO, +train_WT_idx001471,train,kcat,esmc,5,WT,1471,1.1.1.213,Rattus norvegicus,"5alpha-androstane-3,17-dione",N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MSTSTFATSCTLLGNVRTTQASQTAVKSPSSLSFFSQVTKVPSLKTSKKLDVSAMAVYKVKLVGPEGEEHEFDAPDDAYILDAAETAGVELPYSCRAGACSTCAGKIESGSVDQSDGSFLDDGQQEEGYVLTCVSYPKSDCVIHTHKEGDLY,130.0,2.113943352306837,s^(-1),wildtype,SABIO, +train_WT_idx001472,train,kcat,esmc,5,WT,1472,1.1.1.213,Rattus norvegicus,"5beta-androstane-3,17-dione",N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,VAVGASKVLCMSVQQASRSKVSVAPLHLESAKEPPLNTYKPKEPFTATIVSVESLVGPKAPGETCHIVIDHGGNVPYWEGQSYGVIPPGENPKKPGAPQNVRLYSIASTRYGDNFDGRTGSLCVRRAVYYDPETGKEDPSKNGVCSNFLCNSKPGDKIQLTGPSGKIMLLPEEDPNATHIMIATGTGVAPFRGYLRRMFMEDVPNYRFGGLAWLFLGVANSDSLLYDEEFTSYLKQYPDNFRYDKALSREQKNRSGGKMYVQDKIEEYSDEIFKLLDGGAHIYFCGLKGMMPGIQDTLKKVAERRGESWDQKLAQLKKNKQWHVEVY,317.5,2.5017437296279943,s^(-1),wildtype,SABIO, +train_WT_idx001473,train,kcat,esmc,5,WT,1473,1.1.1.213,Rattus norvegicus,p-nitrobenzaldehyde,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MAATTTTMMGMATTFVPKPQAPPMMAALPSNTGRSLFGLKTGSRGGRMTMAAYKVTLVTPTGNVEFQCPDDVYILDAAEEEGIDLPYSCRAGSCSSCAGKLKTGSLNQDDQSFLDDDQIDEGWVLTCAAYPVSDVTIETHKEEELTA,115.0,2.060697840353612,s^(-1),wildtype,SABIO, +train_WT_idx001474,train,kcat,esmc,5,WT,1474,1.1.1.213,Rattus norvegicus,p-nitrobenzaldehyde,O=[N+]([O-])c1ccc(-[n+]2nc(-c3ccccc3)nn2-c2ccc(I)cc2)cc1.[Cl-],VAVGASKVLCMSVQQASRSKVSVAPLHLESAKEPPLNTYKPKEPFTATIVSVESLVGPKAPGETCHIVIDHGGNVPYWEGQSYGVIPPGENPKKPGAPQNVRLYSIASTRYGDNFDGRTGSLCVRRAVYYDPETGKEDPSKNGVCSNFLCNSKPGDKIQLTGPSGKIMLLPEEDPNATHIMIATGTGVAPFRGYLRRMFMEDVPNYRFGGLAWLFLGVANSDSLLYDEEFTSYLKQYPDNFRYDKALSREQKNRSGGKMYVQDKIEEYSDEIFKLLDGGAHIYFCGLKGMMPGIQDTLKKVAERRGESWDQKLAQLKKNKQWHVEVY,140.0,2.146128035678238,s^(-1),wildtype,SABIO, +train_WT_idx001477,train,kcat,esmc,5,WT,1477,1.1.1.213,Rattus norvegicus,"9,10-phenanthroquinone",CC=O,MTKKIKCALIGPGNIGTDLLAKLQRSPVLEPIWMVGIDPESDGLKRAREMGIKTTADGVDGLIPHMQADGVQIVFDATSAYVHADNSRKVNALGALMIDLTPAAIGPFCVPTVNLKEHVGKGEMNVNMVTCGGQATIPMVAAVSRVQPVAYGEIVATVSSKSAGPGTRKNIDEFTRTTAGAVEKVGGAKKGKAIIILNPAEPPLIMRDTVHCLLESEPDQAKITESIHAMIKEVQKYVPGYKLVNGPVFDGLRVSVYLEVEGLGDYLPKYAGNLDIMTAAAARTAEMFAEEILAGQLTLQPVHA,17.2,1.235528446907549,s^(-1),wildtype,SABIO, +train_WT_idx001478,train,kcat,esmc,5,WT,1478,1.1.1.213,Rattus norvegicus,"9,10-phenanthroquinone",CC=O,MKLEGKKVTVHDMTLRDGMHPKRHQMTLEQMKSIACGLDAAGIPLIEVTHGDGLGGSSVNYGFPAHSDEEYLGAVIPLMKQAKVSALLLPGIGTVEHLKMAKDLGVNTIRVATHCTEADVSEQHITQSRKLGLDTVGFLMMAHMASPEKLVSQALLMQGYGANCIYVTDSAGYMLPDDVKARLSAVRAALKPETELGFHGHHNLAMGVANSIAAIEAGATRIDAAAAGLGAGAGNTPMEVFIAVCARMGIETGVDVFKIQDVAEDLVVPIMDHVIRIDRDSLTLGYAGVYSSFLLFAKRASAKYGVPARDILVELGRRGMVGGQEDMIEDTAMTMARERGLTLTAA,1.92,0.28330122870354957,s^(-1),wildtype,SABIO, +train_WT_idx001479,train,kcat,esmc,5,WT,1479,1.1.1.213,Rattus norvegicus,indomethacin,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS,MTKKIKCALIGPGNIGTDLLAKLQRSPVLEPIWMVGIDPESDGLKRAREMGIKTTADGVDGLIPHMQADGVQIVFDATSAYVHADNSRKVNALGALMIDLTPAAIGPFCVPTVNLKEHVGKGEMNVNMVTCGGQATIPMVAAVSRVQPVAYGEIVATVSSKSAGPGTRKNIDEFTRTTAGAVEKVGGAKKGKAIIILNPAEPPLIMRDTVHCLLESEPDQAKITESIHAMIKEVQKYVPGYKLVNGPVFDGLRVSVYLEVEGLGDYLPKYAGNLDIMTAAAARTAEMFAEEILAGQLTLQPVHA,16.3,1.212187604403958,s^(-1),wildtype,SABIO, +train_WT_idx001480,train,kcat,esmc,5,WT,1480,1.1.1.213,Homo sapiens,5alpha-androstane-3alpha-ol-17-one,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS,MKLEGKKVTVHDMTLRDGMHPKRHQMTLEQMKSIACGLDAAGIPLIEVTHGDGLGGSSVNYGFPAHSDEEYLGAVIPLMKQAKVSALLLPGIGTVEHLKMAKDLGVNTIRVATHCTEADVSEQHITQSRKLGLDTVGFLMMAHMASPEKLVSQALLMQGYGANCIYVTDSAGYMLPDDVKARLSAVRAALKPETELGFHGHHNLAMGVANSIAAIEAGATRIDAAAAGLGAGAGNTPMEVFIAVCARMGIETGVDVFKIQDVAEDLVVPIMDHVIRIDRDSLTLGYAGVYSSFLLFAKRASAKYGVPARDILVELGRRGMVGGQEDMIEDTAMTMARERGLTLTAA,16.3,1.212187604403958,s^(-1),wildtype,SABIO, +train_WT_idx001483,train,kcat,esmc,5,WT,1483,1.1.1.213,Homo sapiens,nadp+,CC(C)C=O,MTKKIKCALIGPGNIGTDLLAKLQRSPVLEPIWMVGIDPESDGLKRAREMGIKTTADGVDGLIPHMQADGVQIVFDATSAYVHADNSRKVNALGALMIDLTPAAIGPFCVPTVNLKEHVGKGEMNVNMVTCGGQATIPMVAAVSRVQPVAYGEIVATVSSKSAGPGTRKNIDEFTRTTAGAVEKVGGAKKGKAIIILNPAEPPLIMRDTVHCLLESEPDQAKITESIHAMIKEVQKYVPGYKLVNGPVFDGLRVSVYLEVEGLGDYLPKYAGNLDIMTAAAARTAEMFAEEILAGQLTLQPVHA,11.2,1.0492180226701815,s^(-1),wildtype,SABIO, 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dihydrodiol,O=C(OP(=O)(O)O)[C@H](O)COP(=O)(O)O,MIRIAINGFGRIGRLVLRLALQRKDIEVVAVNDPFISNDYAAYMVKYDSTHGRYKGTVSHDDKHIIIDGVKIATYQERDPANLPWGSLKIDVAVDSTGVFKELDTAQKHIDAGAKKVVITAPSSSAPMFVVGVNHTKYTPDKKIVSNASCTTNCLAPLAKVINDAFGIEEGLMTTVHSMTATQKTVDGPSHKDWRGGRTASGNIIPSSTGAAKAVGKVLPELQGKLTGMAFRVPTVDVSVVDLTVKLEKEATYDQIKKAVKAAAEGPMKGVLGYTEDAVVSSDFLGDTHASIFDASAGIQLSPKFVKLISWYDNEYGYSARVVDLIEYVAKA,19.12,1.2814878879400813,s^(-1),wildtype,SABIO, +train_WT_idx001510,train,kcat,esmc,5,WT,1510,1.1.1.213,Rattus 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sapiens,"androst-4-ene-3,17-dione",N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MFIDGKWINREDMDVINPYSLEVIKKIPALSREEAKEAIDTAEKYKEVMKNLPITKRYNILMNIAKQIKEKKEELAKILAIDAGKPIKQARVEVERSIGTFKLAAFYVKEHRDEVIPSDDRLIFTRREPVGIVGAITPFNFPLNLSAHKIAPAIATGNVIVHHPSSKAPLVCIELAKIIENALKKYNVPLGVYNLLTGAGEVVGDEIVVNEKVNMISFTGSSKVGELITKKAGFKKIALELGGVNPNIVLKDADLNKAVNALIKGSFIYAGQVCISVGMILVDESIADKFIEMFVNKAKVLNVGNPLDEKTDVGPLISVEHAEWVEKVVEKAIDEGGKLLLGGKRDKALFYPTILEVDRDNILCKTETFAPVIPIIRTNEEEMIDIANSTEYGLHSAIFTNDINKSLKFAENLEFGGVVINDSSLFRQDNMPFGGVKKSGLGREGVKYAMEEMSNIKTIIISK,2.0,0.3010299956639812,s^(-1),wildtype,SABIO, +train_WT_idx001519,train,kcat,esmc,5,WT,1519,1.1.1.213,Homo sapiens,nadph,CCC=O,MFIDGKWINREDMDVINPYSLEVIKKIPALSREEAKEAIDTAEKYKEVMKNLPITKRYNILMNIAKQIKEKKEELAKILAIDAGKPIKQARVEVERSIGTFKLAAFYVKEHRDEVIPSDDRLIFTRREPVGIVGAITPFNFPLNLSAHKIAPAIATGNVIVHHPSSKAPLVCIELAKIIENALKKYNVPLGVYNLLTGAGEVVGDEIVVNEKVNMISFTGSSKVGELITKKAGFKKIALELGGVNPNIVLKDADLNKAVNALIKGSFIYAGQVCISVGMILVDESIADKFIEMFVNKAKVLNVGNPLDEKTDVGPLISVEHAEWVEKVVEKAIDEGGKLLLGGKRDKALFYPTILEVDRDNILCKTETFAPVIPIIRTNEEEMIDIANSTEYGLHSAIFTNDINKSLKFAENLEFGGVVINDSSLFRQDNMPFGGVKKSGLGREGVKYAMEEMSNIKTIIISK,3.0,0.47712125471966244,s^(-1),wildtype,SABIO, +train_WT_idx001520,train,kcat,esmc,5,WT,1520,1.1.1.215,Escherichia coli,2-dehydro-d-gluconate,CC(C)C(=O)C(=O)O,MAVVAAAAGWLLRLRAAGAEGHWRRLPGAGLARGFLHPAATVEDAAQRRQVAHFTFQPDPEPREYGQTQKMNLFQSVTSALDNSLAKDPTAVIFGEDVAFGGVFRCTVGLRDKYGKDRVFNTPLCEQGIVGFGIGIAVTGATAIAEIQFADYIFPAFDQIVNEAAKYRYRSGDLFNCGSLTIRSPWGCVGHGALYHSQSPEAFFAHCPGIKVVIPRSPFQAKGLLLSCIEDKNPCIFFEPKILYRAAAEEVPIEPYNIPLSQAEVIQEGSDVTLVAWGTQVHVIREVASMAKEKLGVSCEVIDLRTIIPWDVDTICKSVIKTGRLLISHEAPLTGGFASEISSTVQEECFLNLEAPISRVCGYDTPFPHIFEPFYIPDKWKCYDALRKMINY,3.133333,0.49600655267849314,s^(-1),wildtype,SABIO, +train_WT_idx001521,train,kcat,esmc,5,WT,1521,1.1.1.22,Streptococcus 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pyogenes,udpglucose,O=CCCC(=O)O,MSENNGKQFINGQRVAANAPTIESINATDYQPTGYLFSQATLDEVDQAAQAAYQAFLKYQHTTQQQRADFLDEIAIQIENLGSKLQEVAAQETGLPLVRLQGETGRVTGQLRLFAELLRRGDFYGARIDTALPERKPLPRVDLRQYKIGVGPVAVFGASNFPLAFSTAGGDTVAALAAGCSVVFKAHSGHMATAELVAQAIEKAILNSGIPSGTFNMIFGSRVGANLVEHPLIQAAGFTGSLEGGMALFNLAQNRPQPIPFFAEMSSVNPVIVMPEALNARGEKVAQDTVASFNMGCGQFCTKPGLIIGIKSPAFDQFVTALIDTTRTAVPQIMLNQGTLKSYQQGIDALLNEQGFKCIASGQAPELISQAQPHLFQADQSVLLSGNPKLQHEVFGPMSIVIAVDDEATLLNGLEKLAGQLTATIIADESDLPQAKELLNLLTRKAGRVLFNGFPTGVEVSDAMVHGGPFPATSDSRGTSVGTGAIERFLRPVCYQNTSQVLLPDVLKDGNPLHITRLVNGVLTQN,0.055,-1.2596373105057561,s^(-1),wildtype,SABIO, +train_WT_idx001523,train,kcat,esmc,5,WT,1523,1.1.1.22,Homo sapiens,nad+,CCC=O,MSENNGKQFINGQRVAANAPTIESINATDYQPTGYLFSQATLDEVDQAAQAAYQAFLKYQHTTQQQRADFLDEIAIQIENLGSKLQEVAAQETGLPLVRLQGETGRVTGQLRLFAELLRRGDFYGARIDTALPERKPLPRVDLRQYKIGVGPVAVFGASNFPLAFSTAGGDTVAALAAGCSVVFKAHSGHMATAELVAQAIEKAILNSGIPSGTFNMIFGSRVGANLVEHPLIQAAGFTGSLEGGMALFNLAQNRPQPIPFFAEMSSVNPVIVMPEALNARGEKVAQDTVASFNMGCGQFCTKPGLIIGIKSPAFDQFVTALIDTTRTAVPQIMLNQGTLKSYQQGIDALLNEQGFKCIASGQAPELISQAQPHLFQADQSVLLSGNPKLQHEVFGPMSIVIAVDDEATLLNGLEKLAGQLTATIIADESDLPQAKELLNLLTRKAGRVLFNGFPTGVEVSDAMVHGGPFPATSDSRGTSVGTGAIERFLRPVCYQNTSQVLLPDVLKDGNPLHITRLVNGVLTQN,2.07,0.3159703454569177,s^(-1),wildtype,SABIO, +train_WT_idx001524,train,kcat,esmc,5,WT,1524,1.1.1.22,Homo 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sapiens,nad+,O=CCCCC=O,MSENNGKQFINGQRVAANAPTIESINATDYQPTGYLFSQATLDEVDQAAQAAYQAFLKYQHTTQQQRADFLDEIAIQIENLGSKLQEVAAQETGLPLVRLQGETGRVTGQLRLFAELLRRGDFYGARIDTALPERKPLPRVDLRQYKIGVGPVAVFGASNFPLAFSTAGGDTVAALAAGCSVVFKAHSGHMATAELVAQAIEKAILNSGIPSGTFNMIFGSRVGANLVEHPLIQAAGFTGSLEGGMALFNLAQNRPQPIPFFAEMSSVNPVIVMPEALNARGEKVAQDTVASFNMGCGQFCTKPGLIIGIKSPAFDQFVTALIDTTRTAVPQIMLNQGTLKSYQQGIDALLNEQGFKCIASGQAPELISQAQPHLFQADQSVLLSGNPKLQHEVFGPMSIVIAVDDEATLLNGLEKLAGQLTATIIADESDLPQAKELLNLLTRKAGRVLFNGFPTGVEVSDAMVHGGPFPATSDSRGTSVGTGAIERFLRPVCYQNTSQVLLPDVLKDGNPLHITRLVNGVLTQN,4.13,0.615950051656401,s^(-1),wildtype,SABIO, +train_WT_idx001526,train,kcat,esmc,5,WT,1526,1.1.1.22,Homo sapiens,nad+,O=CCCC(=O)C(=O)[O-],MSENNGKQFINGQRVAANAPTIESINATDYQPTGYLFSQATLDEVDQAAQAAYQAFLKYQHTTQQQRADFLDEIAIQIENLGSKLQEVAAQETGLPLVRLQGETGRVTGQLRLFAELLRRGDFYGARIDTALPERKPLPRVDLRQYKIGVGPVAVFGASNFPLAFSTAGGDTVAALAAGCSVVFKAHSGHMATAELVAQAIEKAILNSGIPSGTFNMIFGSRVGANLVEHPLIQAAGFTGSLEGGMALFNLAQNRPQPIPFFAEMSSVNPVIVMPEALNARGEKVAQDTVASFNMGCGQFCTKPGLIIGIKSPAFDQFVTALIDTTRTAVPQIMLNQGTLKSYQQGIDALLNEQGFKCIASGQAPELISQAQPHLFQADQSVLLSGNPKLQHEVFGPMSIVIAVDDEATLLNGLEKLAGQLTATIIADESDLPQAKELLNLLTRKAGRVLFNGFPTGVEVSDAMVHGGPFPATSDSRGTSVGTGAIERFLRPVCYQNTSQVLLPDVLKDGNPLHITRLVNGVLTQN,55.0,1.7403626894942439,s^(-1),wildtype,BRENDA, +train_WT_idx001527,train,kcat,esmc,5,WT,1527,1.1.1.22,Homo sapiens,nad+,O=CCCC(=O)C(=O)[O-],MQLTGEMLIGAEAVAGSAGTLRAFDPSKGEPIDAPVFGVAAQADVERACELARDAFDAYRAQPLAARAAFLEAIADEIVALGDALIERAHAETGLPVARLQGERGRTVGQLRLFARVVRDGRFLAASIDPAQPARTPLPRSDLRLQKVGLGPVVVFGASNFPLAFSVAGGDTASALAAGCPVIVKAHEAHLGTSELVGRAIRAAVAKTGMPAGVFSLLVGPGRVIGGALVSHPAVQAVGFTGSRQGGMALVQIANARPQPIPVYAEMSSINPVVLFPAALAARGDAIATGFVDSLTLGVGQFCTNPGLVLAIDGPDLDRFETVAAQALAKKPAGVMLTQGIADAYRNGRGKLAELPGVREIGAGEAAQTDCQAGGALYEVGAQAFLAEPAFSHEVFGPASLIVRCRDLDEVARVLEALEGQLTATLQMDADDKPLARRLLPVLERKAGRLLVNGYPTGVEVCDAMVHGGPFPATSNPAVTSVGATAIERFLRPVCYQDFPDDLLPEGLQESNPLAIPRLRDGKAE,53.9,1.7315887651867388,s^(-1),wildtype,BRENDA, +train_WT_idx001528,train,kcat,esmc,5,WT,1528,1.1.1.22,Homo 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sapiens,udpglucose,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MANVTYTDTQLLIDGEWVDAASGKTIDVVNPATGKPIGRVAHAGIADLDRALAAAQSGFEAWRKVPAHERAATMRKAAALVRERADAIAQLMTQEQGKPLTEARVEVLSAADIIEWFADEGRRVYGRIVPPRNLGAQQTVVKEPVGPVAAFTPWNFPVNQVVRKLSAALATGCSFLVKAPEETPASPAALLRAFVDAGVPAGVIGLVYGDPAEISSYLIPHPVIRKVTFTGSTPVGKQLASLAGLHMKRATMELGGHAPVIVAEDADVALAVKAAGGAKFRNAGQVCISPTRFLVHNSIRDEFTRALVKHAEGLKVGNGLEEGTTLGALANPRRLTAMASVIDNARKVGASIETGGERIGSEGNFFAPTVIANVPLDADVFNNEPFGPVAAIRGFDKLEEAIAEANRLPFGLAGYAFTRSFANVHLLTQRLEVGMLWINQPATPWPEMPFGGVKDSGYGSEGGPEALEPYLVTKSVTVMAV,9.86,0.9938769149412112,s^(-1),wildtype,SABIO, +train_WT_idx001531,train,kcat,esmc,5,WT,1531,1.1.1.22,Streptococcus pyogenes,nad+,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MQLTGHLLIGQSAIAGQNGTLHAIAAATGEPLDPAFGGASLHDLDTACALADDAFDTYRDTSLEARAAFLDAIGRHIMALGDELIERCVIETGLPRARIEGERGRTVGQLALFASLVRDGGFLDARIDPARPERKPLPRVDLRLRNIAVGPVAVFGASNFPLAFSVAGGDTASALAAGCPVIVKAHSAHPGTSALVGRAIQQAARECGMPAGVFSLLFDASREIGQALVADPRIKAVGFTGSRRGGVALMHIAAARPEPIPVYAEMSSINPVLLLPAALDARHDAIAPQFVASLTLGAGQFCTNPGLVLAVDGPALRAFEEAAAAAVRAAPAQTMLTPHIHASYEQGVAALRDHAAVELLAQGAEGNRLQARAALLATSAEAFITHPELRDEVFGPASLIVRCPDADTLHRVLKSLEGQLTIAAHLADGDAPLFAALRPLLERKAGRILVNGFGTGVEVGHAMVHGGPFPATSDTRTTSVGARAIERFLRPVSYQDLPDALLPEAIRSGNPLNVPQRIDGVPAPREANHV,52.3,1.7185016888672742,s^(-1),wildtype,SABIO, +train_WT_idx001533,train,kcat,esmc,5,WT,1533,1.1.1.22,Arabidopsis thaliana,udpglucose,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MAEIRKLKNYINGEWVESKTDQYEDVVNPATKEVLCQVPISTKEDIDYAAQTAAEAFKTWSKVAVPRRARILFNFQQLLSQHKEELAHLITIENGKNTKEALGEVGRGIENVEFAAGAPSLMMGDSLASIATDVEAANYRYPIGVVGGIAPFNFPMMVPCWMFPMAIALGNTFILKPSERTPLLTEKLVELFEKAGLPKGVFNVVYGAHDVVNGILEHPEIKAISFVGSKPVGEYVYKKGSENLKRVQSLTGAKNHTIVLNDANLEDTVTNIVGAAFGSAGERCMACAVVTVEEGIADEFMAKLQEKVADIKIGNGLDDGVFLGPVIREDNKKRTLSYIEKGLEEGARLVCDGRENVSDDGYFVGPTIFDNVTTEMTIWKDEIFAPVLSVIRVKNLKEAIEIANKSEFANGACLFTSNSNAIRYFRENIDAGMLGINLGVPAPMAFFPFSGWKSSFFGTLHANGKDSVDFYTRKKVVTARYPAPDFN,4.800000000000001,0.6812412373755873,s^(-1),wildtype,SABIO, +train_WT_idx001534,train,kcat,esmc,5,WT,1534,1.1.1.22,Arabidopsis thaliana,nad+,C=O,MLRAAARFGPRLGRRLLSAAATQAVPAPNQQPEVFCNQIFINNEWHDAVSRKTFPTVNPSTGEVICQVAEGDKEDVDKAVKAARAAFQLGSPWRRMDASHRGRLLNRLADLIERDRTYLAALETLDNGKPYVISYLVDLDMVLKCLRYYAGWADKYHGKTIPIDGDFFSYTRHEPVGVCGQIIPWNFPLLMQAWKLGPALATGNVVVMKVAEQTPLTALYVANLIKEAGFPPGVVNIVPGFGPTAGAAIASHEDVDKVAFTGSTEIGRVIQVAAGSSNLKRVTLELGGKSPNIIMSDADMDWAVEQAHFALFFNQGQCCCAGSRTFVQEDIYDEFVERSVARAKSRVVGNPFDSKTEQGPQVDETQFKKILGYINTGKQEGAKLLCGGGIAADRGYFIQPTVFGDVQDGMTIAKEEIFGPVMQILKFKTIEEVVGRANNSTYGLAAAVFTKDLDKANYLSQALQAGTVWVNCYDVFGAQSPFGGYKMSGSGRELGEYGLQAYTEVKTVTVKVPQKNS,67.5,1.8293037728310249,s^(-1),wildtype,SABIO, +train_WT_idx001535,train,kcat,esmc,5,WT,1535,1.1.1.22,Arabidopsis thaliana,udpglucose,CC=O,MLRAAARFGPRLGRRLLSAAATQAVPAPNQQPEVFCNQIFINNEWHDAVSRKTFPTVNPSTGEVICQVAEGDKEDVDKAVKAARAAFQLGSPWRRMDASHRGRLLNRLADLIERDRTYLAALETLDNGKPYVISYLVDLDMVLKCLRYYAGWADKYHGKTIPIDGDFFSYTRHEPVGVCGQIIPWNFPLLMQAWKLGPALATGNVVVMKVAEQTPLTALYVANLIKEAGFPPGVVNIVPGFGPTAGAAIASHEDVDKVAFTGSTEIGRVIQVAAGSSNLKRVTLELGGKSPNIIMSDADMDWAVEQAHFALFFNQGQCCCAGSRTFVQEDIYDEFVERSVARAKSRVVGNPFDSKTEQGPQVDETQFKKILGYINTGKQEGAKLLCGGGIAADRGYFIQPTVFGDVQDGMTIAKEEIFGPVMQILKFKTIEEVVGRANNSTYGLAAAVFTKDLDKANYLSQALQAGTVWVNCYDVFGAQSPFGGYKMSGSGRELGEYGLQAYTEVKTVTVKVPQKNS,13.333335,1.1249387908951067,s^(-1),wildtype,SABIO, +train_WT_idx001536,train,kcat,esmc,5,WT,1536,1.1.1.23,Salmonella typhimurium,nad+,CCC=O,MLRAAARFGPRLGRRLLSAAATQAVPAPNQQPEVFCNQIFINNEWHDAVSRKTFPTVNPSTGEVICQVAEGDKEDVDKAVKAARAAFQLGSPWRRMDASHRGRLLNRLADLIERDRTYLAALETLDNGKPYVISYLVDLDMVLKCLRYYAGWADKYHGKTIPIDGDFFSYTRHEPVGVCGQIIPWNFPLLMQAWKLGPALATGNVVVMKVAEQTPLTALYVANLIKEAGFPPGVVNIVPGFGPTAGAAIASHEDVDKVAFTGSTEIGRVIQVAAGSSNLKRVTLELGGKSPNIIMSDADMDWAVEQAHFALFFNQGQCCCAGSRTFVQEDIYDEFVERSVARAKSRVVGNPFDSKTEQGPQVDETQFKKILGYINTGKQEGAKLLCGGGIAADRGYFIQPTVFGDVQDGMTIAKEEIFGPVMQILKFKTIEEVVGRANNSTYGLAAAVFTKDLDKANYLSQALQAGTVWVNCYDVFGAQSPFGGYKMSGSGRELGEYGLQAYTEVKTVTVKVPQKNS,11.5416685,1.062268596338242,s^(-1),wildtype,SABIO, +train_WT_idx001537,train,kcat,esmc,5,WT,1537,1.1.1.23,Salmonella typhimurium,nad+,CN(C)c1ccc(/C=C/C=O)cc1,MLRAAARFGPRLGRRLLSAAATQAVPAPNQQPEVFCNQIFINNEWHDAVSRKTFPTVNPSTGEVICQVAEGDKEDVDKAVKAARAAFQLGSPWRRMDASHRGRLLNRLADLIERDRTYLAALETLDNGKPYVISYLVDLDMVLKCLRYYAGWADKYHGKTIPIDGDFFSYTRHEPVGVCGQIIPWNFPLLMQAWKLGPALATGNVVVMKVAEQTPLTALYVANLIKEAGFPPGVVNIVPGFGPTAGAAIASHEDVDKVAFTGSTEIGRVIQVAAGSSNLKRVTLELGGKSPNIIMSDADMDWAVEQAHFALFFNQGQCCCAGSRTFVQEDIYDEFVERSVARAKSRVVGNPFDSKTEQGPQVDETQFKKILGYINTGKQEGAKLLCGGGIAADRGYFIQPTVFGDVQDGMTIAKEEIFGPVMQILKFKTIEEVVGRANNSTYGLAAAVFTKDLDKANYLSQALQAGTVWVNCYDVFGAQSPFGGYKMSGSGRELGEYGLQAYTEVKTVTVKVPQKNS,0.45,-0.3467874862246563,s^(-1),wildtype,SABIO, +train_WT_idx001538,train,kcat,esmc,5,WT,1538,1.1.1.236,Datura stramonium,tropinone,O=CCc1ccccc1,MLRAAARFGPRLGRRLLSAAATQAVPAPNQQPEVFCNQIFINNEWHDAVSRKTFPTVNPSTGEVICQVAEGDKEDVDKAVKAARAAFQLGSPWRRMDASHRGRLLNRLADLIERDRTYLAALETLDNGKPYVISYLVDLDMVLKCLRYYAGWADKYHGKTIPIDGDFFSYTRHEPVGVCGQIIPWNFPLLMQAWKLGPALATGNVVVMKVAEQTPLTALYVANLIKEAGFPPGVVNIVPGFGPTAGAAIASHEDVDKVAFTGSTEIGRVIQVAAGSSNLKRVTLELGGKSPNIIMSDADMDWAVEQAHFALFFNQGQCCCAGSRTFVQEDIYDEFVERSVARAKSRVVGNPFDSKTEQGPQVDETQFKKILGYINTGKQEGAKLLCGGGIAADRGYFIQPTVFGDVQDGMTIAKEEIFGPVMQILKFKTIEEVVGRANNSTYGLAAAVFTKDLDKANYLSQALQAGTVWVNCYDVFGAQSPFGGYKMSGSGRELGEYGLQAYTEVKTVTVKVPQKNS,30.0,1.4771212547196624,s^(-1),wildtype,SABIO, +train_WT_idx001539,train,kcat,esmc,5,WT,1539,1.1.1.236,Datura stramonium,tropinone,CCC=O,MLRAALSTARRGPRLSRLLSAAATSAVPAPNQQPEVFCNQIFINNEWHDAVSKKTFPTVNPSTGEVICQVAEGNKEDVDKAVKAAQAAFQLGSPWRRMDASDRGRLLYRLADLIERDRTYLAALETLDNGKPYVISYLVDLDMVLKCLRYYAGWADKYHGKTIPIDGDFFSYTRHEPVGVCGQIIPWNFPLLMQAWKLGPALATGNVVVMKVAEQTPLTALYVANLIKEAGFPPGVVNIVPGFGPTAGAAIASHEDVDKVAFTGSTEVGHLIQVAAGSSNLKRVTLELGGKSPNIIMSDADMDWAVEQAHFALFFNQGQCCCAGSRTFVQEDVYDEFVERSVARAKSRVVGNPFDSRTEQGPQVDETQFKKILGYIKSGQQEGAKLLCGGGAAADRGYFIQPTVFGDVKDGMTIAKEEIFGPVMQILKFKTIEEVVGRANNSKYGLAAAVFTKDLDKANYLSQALQAGTVWINCYDVFGAQSPFGGYKMSGSGRELGEYGLQAYTEVKTVTVKVPQKNS,1.833333,0.2632413558119412,s^(-1),wildtype,BRENDA, +train_WT_idx001540,train,kcat,esmc,5,WT,1540,1.1.1.239,Mesocricetus auratus,nad+,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MLRAAARFGPRLGRRLLSAAATQAVPAPNQQPEVFCNQIFINNEWHDAVSRKTFPTVNPSTGEVICQVAEGDKEDVDKAVKAARAAFQLGSPWRRMDASHRGRLLNRLADLIERDRTYLAALETLDNGKPYVISYLVDLDMVLKCLRYYAGWADKYHGKTIPIDGDFFSYTRHEPVGVCGQIIPWNFPLLMQAWKLGPALATGNVVVMKVAEQTPLTALYVANLIKEAGFPPGVVNIVPGFGPTAGAAIASHEDVDKVAFTGSTEIGRVIQVAAGSSNLKRVTLELGGKSPNIIMSDADMDWAVEQAHFALFFNQGQCCCAGSRTFVQEDIYDEFVERSVARAKSRVVGNPFDSKTEQGPQVDETQFKKILGYINTGKQEGAKLLCGGGIAADRGYFIQPTVFGDVQDGMTIAKEEIFGPVMQILKFKTIEEVVGRANNSTYGLAAAVFTKDLDKANYLSQALQAGTVWVNCYDVFGAQSPFGGYKMSGSGRELGEYGLQAYTEVKTVTVKVPQKNS,3.291667,0.5174158935580212,s^(-1),wildtype,SABIO, +train_WT_idx001542,train,kcat,esmc,5,WT,1542,1.1.1.239,Mesocricetus auratus,nad+,CC(C)=CCC/C(C)=C/C=O,MLRAAARFGPRLGRRLLSAAATQAVPAPNQQPEVFCNQIFINNEWHDAVSRKTFPTVNPSTGEVICQVAEGDKEDVDKAVKAARAAFQLGSPWRRMDASHRGRLLNRLADLIERDRTYLAALETLDNGKPYVISYLVDLDMVLKCLRYYAGWADKYHGKTIPIDGDFFSYTRHEPVGVCGQIIPWNFPLLMQAWKLGPALATGNVVVMKVAEQTPLTALYVANLIKEAGFPPGVVNIVPGFGPTAGAAIASHEDVDKVAFTGSTEIGRVIQVAAGSSNLKRVTLELGGKSPNIIMSDADMDWAVEQAHFALFFNQGQCCCAGSRTFVQEDIYDEFVERSVARAKSRVVGNPFDSKTEQGPQVDETQFKKILGYINTGKQEGAKLLCGGGIAADRGYFIQPTVFGDVQDGMTIAKEEIFGPVMQILKFKTIEEVVGRANNSTYGLAAAVFTKDLDKANYLSQALQAGTVWVNCYDVFGAQSPFGGYKMSGSGRELGEYGLQAYTEVKTVTVKVPQKNS,0.03166667,-1.4993976037156085,s^(-1),wildtype,BRENDA, +train_WT_idx001545,train,kcat,esmc,5,WT,1545,1.1.1.239,Mesocricetus auratus,nadh,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSSSGTPDLPVLLTDLKIQYTKIFINNEWHDSVSGKKFPVFNPATEEELCQVEEGDKEDVDKAVKAARQAFQIGSPWRTMDASERGRLLYKLADLIERDRLLLATMESMNGGKLYSNAYLNDLAGCIKTLRYCAGWADKIQGRTIPIDGNFFTYTRHEPIGVCGQIIPWNFPLVMLIWKIGPALSCGNTVVVKPAEQTPLTALHVASLIKEAGFPPGVVNIVPGYGPTAGAAISSHMDIDKVAFTGSTEVGKLIKEAAGKSNLKRVTLELGGKSPCIVLADADLDNAVEFAHHGVFYHQGQCCIAASRIFVEESIYDEFVRRSVERAKKYILGNPLTPGVTQGPQIDKEQYDKILDLIESGKKEGAKLECGGGPWGNKGYFVQPTVFSNVTDEMRIAKEEIFGPVQQIMKFKSLDDVIKRANNTFYGLSAGVFTKDIDKAITISSALQAGTVWVNCYGVVSAQCPFGGFKMSGNGRELGEYGFHEYTEVKTVTVKISQKNS,13.16667,1.119475950854754,s^(-1),wildtype,SABIO, +train_WT_idx001546,train,kcat,esmc,5,WT,1546,1.1.1.239,Mesocricetus auratus,nadh,CC=O,MSSSGTPDLPVLLTDLKIQYTKIFINNEWHDSVSGKKFPVFNPATEEELCQVEEGDKEDVDKAVKAARQAFQIGSPWRTMDASERGRLLYKLADLIERDRLLLATMESMNGGKLYSNAYLNDLAGCIKTLRYCAGWADKIQGRTIPIDGNFFTYTRHEPIGVCGQIIPWNFPLVMLIWKIGPALSCGNTVVVKPAEQTPLTALHVASLIKEAGFPPGVVNIVPGYGPTAGAAISSHMDIDKVAFTGSTEVGKLIKEAAGKSNLKRVTLELGGKSPCIVLADADLDNAVEFAHHGVFYHQGQCCIAASRIFVEESIYDEFVRRSVERAKKYILGNPLTPGVTQGPQIDKEQYDKILDLIESGKKEGAKLECGGGPWGNKGYFVQPTVFSNVTDEMRIAKEEIFGPVQQIMKFKSLDDVIKRANNTFYGLSAGVFTKDIDKAITISSALQAGTVWVNCYGVVSAQCPFGGFKMSGNGRELGEYGFHEYTEVKTVTVKISQKNS,4.666667,0.669006811979609,s^(-1),wildtype,BRENDA, +train_WT_idx001548,train,kcat,esmc,5,WT,1548,1.1.1.239,Homo sapiens,"5alpha-androstane-3alpha,17beta-diol",CC=O,MSSPAQPAVPAPLANLKIQHTKIFINNEWHDSVSGKKFPVLNPATEEVICHVEEGDKADVDKAVKAARQAFQIGSPWRTMDASERGRLLNKLADLMERDRLLLATIEAINGGKVFANAYLSDLGGSIKALKYCAGWADKIHGQTIPSDGDIFTFTRREPIGVCGQIIPWNFPLLMFIWKIGPALSCGNTVVVKPAEQTPLTALHMASLIKEAGFPPGVVNIVPGYGPTAGAAISSHMDVDKVAFTGSTQVGKLIKEAAGKSNLKRVTLELGGKSPCIVFADADLDIAVEFAHHGVFYHQGQCCVAASRIFVEESVYDEFVRKSVERAKKYVLGNPLTQGINQGPQIDKEQHDKILDLIESGKKEGAKLECGGGRWGNKGFFVQPTVFSNVTDEMRIAKEEIFGPVQQIMKFKSIDDVIKRANNTTYGLAAGVFTKDLDRAITVSSALQAGVVWVNCYMILSAQCPFGGFKMSGNGRELGEHGLYEYTELKTVAMKISQKNS,0.16,-0.7958800173440752,s^(-1),wildtype,SABIO, +train_WT_idx001549,train,kcat,esmc,5,WT,1549,1.1.1.239,Homo sapiens,"5alpha-androstane-3alpha,17beta-diol",CCC=O,MSSPAQPAVPAPLANLKIQHTKIFINNEWHDSVSGKKFPVLNPATEEVICHVEEGDKADVDKAVKAARQAFQIGSPWRTMDASERGRLLNKLADLMERDRLLLATIEAINGGKVFANAYLSDLGGSIKALKYCAGWADKIHGQTIPSDGDIFTFTRREPIGVCGQIIPWNFPLLMFIWKIGPALSCGNTVVVKPAEQTPLTALHMASLIKEAGFPPGVVNIVPGYGPTAGAAISSHMDVDKVAFTGSTQVGKLIKEAAGKSNLKRVTLELGGKSPCIVFADADLDIAVEFAHHGVFYHQGQCCVAASRIFVEESVYDEFVRKSVERAKKYVLGNPLTQGINQGPQIDKEQHDKILDLIESGKKEGAKLECGGGRWGNKGFFVQPTVFSNVTDEMRIAKEEIFGPVQQIMKFKSIDDVIKRANNTTYGLAAGVFTKDLDRAITVSSALQAGVVWVNCYMILSAQCPFGGFKMSGNGRELGEHGLYEYTELKTVAMKISQKNS,0.14,-0.8538719643217619,s^(-1),wildtype,SABIO, +train_WT_idx001550,train,kcat,esmc,5,WT,1550,1.1.1.239,Homo sapiens,"5alpha-androstane-3alpha,17beta-diol",O=Cc1ccccc1,MSSPAQPAVPAPLANLKIQHTKIFINNEWHDSVSGKKFPVLNPATEEVICHVEEGDKADVDKAVKAARQAFQIGSPWRTMDASERGRLLNKLADLMERDRLLLATIEAINGGKVFANAYLSDLGGSIKALKYCAGWADKIHGQTIPSDGDIFTFTRREPIGVCGQIIPWNFPLLMFIWKIGPALSCGNTVVVKPAEQTPLTALHMASLIKEAGFPPGVVNIVPGYGPTAGAAISSHMDVDKVAFTGSTQVGKLIKEAAGKSNLKRVTLELGGKSPCIVFADADLDIAVEFAHHGVFYHQGQCCVAASRIFVEESVYDEFVRKSVERAKKYVLGNPLTQGINQGPQIDKEQHDKILDLIESGKKEGAKLECGGGRWGNKGFFVQPTVFSNVTDEMRIAKEEIFGPVQQIMKFKSIDDVIKRANNTTYGLAAGVFTKDLDRAITVSSALQAGVVWVNCYMILSAQCPFGGFKMSGNGRELGEHGLYEYTELKTVAMKISQKNS,0.12,-0.9208187539523752,s^(-1),wildtype,SABIO, +train_WT_idx001552,train,kcat,esmc,5,WT,1552,1.1.1.239,Homo sapiens,5alpha-androstane-3alpha-ol-17-one,CCC=O,MSSPAQPAVPAPLANLKIQHTKIFINNEWHNSLNGKKFPVINPATEEVICHVEEGDKADVDKAVKAARQAFQIGSPWRTMDASERGCLLNKLADLMERDRVLLATMESMNAGKIFTHAYLLDTEVSIKALKYFAGWADKIHGQTIPSDGDVFTYTRREPIGVCGQIIPWNGPLILFIWKIGAALSCGNTVIVKPAEQTPLTALYMASLIKEAGFPPGVVNVVPGYGSTAGAAISSHMDIDKVSFTGSTEVGKLIKEAAGKSNLKRVTLELGGKSPCIVFADADLDSAVEFAHQGVFFHQGQICVAASRLFVEESIYDEFVRRSVERAKKYVLGNPLDSGISQGPQIDKEQHAKILDLIESGKKEGAKLECGGGRWGNKGFFVQPTVFSNVTDEMRIAKEEIFGPVQQIMKFKSIDEVIKRANNTPYGLAAGVFTKDLDRAITVSSALQAGTVWVNCYLTLSVQCPFGGFKMSGNGREMGEQGVYEYTELKTVAMKISQKNS,0.85,-0.07058107428570727,s^(-1),wildtype,SABIO, +train_WT_idx001554,train,kcat,esmc,5,WT,1554,1.1.1.25,Escherichia coli,nadp+,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSVITEQNTYLNFINGEWVKSQSGDMVKVENPADVNDIVGYVQNSTAEDVERAVTAANEAKTAWRKLTGAERGQYLYKTADIMEQRLEEIAACATREMGKTLPEAKGETARGIAILRYYAGEGMRKTGDVIPSTDKDALMFTTRVPLGVVGVISPWNFPVAIPIWKMAPALVYGNTVVIKPATETAVTCAKIIACFEEAGLPAGVINLVTGPGSVVGQGLAEHDGVNAVTFTGSNQVGKIIGQAALARGAKYQLEMGGKNPVIVADDADLEAAAEAVITGAFRSTGQKCTATSRVIVQSGIYERFKEKLLQRTKDITIGDSLKEDVWMGPIASKNQLDNCLSYIEKGKQEGASLLIGGEKLENGKYQNGYYVQPAIFDNVTSEMTIAQEEIFGPVIALIKVDSIEEALNIANDVKFGLSASIFTENIGRMLSFIDEIDAGLVRINAESAGVELQAPFGGMKQSSSHSREQGEAAKDFFTAIKTVFVKP,1.35,0.13033376849500614,s^(-1),wildtype,SABIO, +train_WT_idx001555,train,kcat,esmc,5,WT,1555,1.1.1.25,Arabidopsis thaliana,nadp+,CCC=O,MSVITEQNTYLNFINGEWVKSQSGDMVKVENPADVNDIVGYVQNSTAEDVERAVTAANEAKTAWRKLTGAERGQYLYKTADIMEQRLEEIAACATREMGKTLPEAKGETARGIAILRYYAGEGMRKTGDVIPSTDKDALMFTTRVPLGVVGVISPWNFPVAIPIWKMAPALVYGNTVVIKPATETAVTCAKIIACFEEAGLPAGVINLVTGPGSVVGQGLAEHDGVNAVTFTGSNQVGKIIGQAALARGAKYQLEMGGKNPVIVADDADLEAAAEAVITGAFRSTGQKCTATSRVIVQSGIYERFKEKLLQRTKDITIGDSLKEDVWMGPIASKNQLDNCLSYIEKGKQEGASLLIGGEKLENGKYQNGYYVQPAIFDNVTSEMTIAQEEIFGPVIALIKVDSIEEALNIANDVKFGLSASIFTENIGRMLSFIDEIDAGLVRINAESAGVELQAPFGGMKQSSSHSREQGEAAKDFFTAIKTVFVKP,1.29,0.11058971029924898,s^(-1),wildtype,SABIO,1del +train_WT_idx001556,train,kcat,esmc,5,WT,1556,1.1.1.25,Arabidopsis thaliana,nadp+,CCCCCC=O,MSVITEQNTYLNFINGEWVKSQSGDMVKVENPADVNDIVGYVQNSTAEDVERAVTAANEAKTAWRKLTGAERGQYLYKTADIMEQRLEEIAACATREMGKTLPEAKGETARGIAILRYYAGEGMRKTGDVIPSTDKDALMFTTRVPLGVVGVISPWNFPVAIPIWKMAPALVYGNTVVIKPATETAVTCAKIIACFEEAGLPAGVINLVTGPGSVVGQGLAEHDGVNAVTFTGSNQVGKIIGQAALARGAKYQLEMGGKNPVIVADDADLEAAAEAVITGAFRSTGQKCTATSRVIVQSGIYERFKEKLLQRTKDITIGDSLKEDVWMGPIASKNQLDNCLSYIEKGKQEGASLLIGGEKLENGKYQNGYYVQPAIFDNVTSEMTIAQEEIFGPVIALIKVDSIEEALNIANDVKFGLSASIFTENIGRMLSFIDEIDAGLVRINAESAGVELQAPFGGMKQSSSHSREQGEAAKDFFTAIKTVFVKP,1.47,0.1673173347481761,s^(-1),wildtype,SABIO,1del +train_WT_idx001557,train,kcat,esmc,5,WT,1557,1.1.1.25,Arabidopsis thaliana,nadp+,CCCCCCC=O,MSVITEQNTYLNFINGEWVKSQSGDMVKVENPADVNDIVGYVQNSTAEDVERAVTAANEAKTAWRKLTGAERGQYLYKTADIMEQRLEEIAACATREMGKTLPEAKGETARGIAILRYYAGEGMRKTGDVIPSTDKDALMFTTRVPLGVVGVISPWNFPVAIPIWKMAPALVYGNTVVIKPATETAVTCAKIIACFEEAGLPAGVINLVTGPGSVVGQGLAEHDGVNAVTFTGSNQVGKIIGQAALARGAKYQLEMGGKNPVIVADDADLEAAAEAVITGAFRSTGQKCTATSRVIVQSGIYERFKEKLLQRTKDITIGDSLKEDVWMGPIASKNQLDNCLSYIEKGKQEGASLLIGGEKLENGKYQNGYYVQPAIFDNVTSEMTIAQEEIFGPVIALIKVDSIEEALNIANDVKFGLSASIFTENIGRMLSFIDEIDAGLVRINAESAGVELQAPFGGMKQSSSHSREQGEAAKDFFTAIKTVFVKP,0.87,-0.060480747381381476,s^(-1),wildtype,BRENDA, +train_WT_idx001558,train,kcat,esmc,5,WT,1558,1.1.1.25,Arabidopsis thaliana,nadp+,CCCCCCCC=O,MSVITEQNTYLNFINGEWVKSQSGDMVKVENPADVNDIVGYVQNSTAEDVERAVTAANEAKTAWRKLTGAERGQYLYKTADIMEQRLEEIAACATREMGKTLPEAKGETARGIAILRYYAGEGMRKTGDVIPSTDKDALMFTTRVPLGVVGVISPWNFPVAIPIWKMAPALVYGNTVVIKPATETAVTCAKIIACFEEAGLPAGVINLVTGPGSVVGQGLAEHDGVNAVTFTGSNQVGKIIGQAALARGAKYQLEMGGKNPVIVADDADLEAAAEAVITGAFRSTGQKCTATSRVIVQSGIYERFKEKLLQRTKDITIGDSLKEDVWMGPIASKNQLDNCLSYIEKGKQEGASLLIGGEKLENGKYQNGYYVQPAIFDNVTSEMTIAQEEIFGPVIALIKVDSIEEALNIANDVKFGLSASIFTENIGRMLSFIDEIDAGLVRINAESAGVELQAPFGGMKQSSSHSREQGEAAKDFFTAIKTVFVKP,0.97,-0.01322826573375516,s^(-1),wildtype,BRENDA, +train_WT_idx001559,train,kcat,esmc,5,WT,1559,1.1.1.25,Arabidopsis thaliana,shikimate,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MAIATIDPTTGITLKTFDAHTPEEVENRIARAEAAFRSLQNTSFEERARWMHKAADILESEADEVARLIATEMGKTLTTAKYEALKSATGMRHFADHAQRYLSPETPVPASEVNASNLHVQFDPLGVVLAVMPWNYPLWQAVRFAAPALMAGNTGLLKHASNVPQCALYLGDLFARGGFPEGAFQTLLVEGKDVIPLVDDARIRAVTLTGSVAAGSAIAEAAGRNIKRSVLELGGMDVFIVMPSADIEKAAAQAVIARLQNSGQSCIAAKRFYVHEDVYDRFEHLFVTGMAEAVAGDPLDESTSFGPLATERGRQDVHELVRDAREKGAAVQCGGEIPEGEGWYYPATVLTGVTEDMRIYREECFGPVACLYKVSSLQEAIALSNDSDFGLSSSVWTNDETEATEAARSIEAGGVFINGLTASFPAVPFGGLKDSGYGRELSAYGIREFVNIKTVWTS,3.1,0.4913616938342727,s^(-1),wildtype,SABIO,1del +train_WT_idx001561,train,kcat,esmc,5,WT,1561,1.1.1.25,Arabidopsis thaliana,shikimate,O=CCC=O,MSSSGTPDLPVLLTDLKIQYTKIFINNEWHDSVSGKKFPVFNPATEEELCQVEEGDKEDVDKAVKAARQAFQIGSPWRTMDASERGRLLYKLADLIERDRLLLATMESMNGGKLYSNAYLNDLAGCIKTLRYCAGWADKIQGRTIPIDGNFFTYTRHEPIGVCGQIIPWNFPLVMLIWKIGPALSCGNTVVVKPAEQTPLTALHVASLIKEAGFPPGVVNIVPGYGPTAGAAISSHMDIDKVAFTGSTEVGKLIKEAAGKSNLKRVTLELGGKSPCIVLADADLDNAVEFAHHGVFYHQGQCCIAASRIFVEESIYDEFVRRSVERAKKYILGNPLTPGVTQGPQIDKEQYDKILDLIESGKKEGAKLECGGGPWGNKGYFVQPTVFSNVTDEMRIAKEEIFGPVQQIMKFKSLDDVIKRANNTFYGLSAGVFTKDIDKAITISSALQAGTVWVNCYGVVSAQCPFGGFKMSGNGRELGEYGFHEYTEVKTVTVKISQKNS,0.13,-0.8860566476931633,s^(-1),wildtype,BRENDA, +train_WT_idx001563,train,kcat,esmc,5,WT,1563,1.1.1.261,Aeropyrum pernix,glycerone phosphate,O=CCc1ccccc1,MQVFDMIINGKPVRAGSTFDVVNPATGEVFARVQAGDASHVDQAVAAARAAFPGWSRTPDAERKRLMHALGAALEAHMPELMELVTKEAGKPLGGLNGVGSGMEVGGAIAWTHVTADLELPVEVIQDNDDARIEVHRKPLGVVGSITPWNWPLMIAIWHVIPALRAGNTVVIKPSGMTPTATIRFVELANAILPPGVLNIVTGESGVGSAIAKHPDINKIVFTGSTPTGKNIMQNAAGNLKRLTLELGGNDAGIVLPDVDPKAIAPKLFGVGFHNNGQTCACLKRLYVHDSIYEKVCAELARIAKETVVGDGLVEGTELGPVQNKAQLDFVQELVEDARAHGARILSGGKARSGGGFFFEPTVIADAKDGMRVVDEEQFGPVLPVIRYSDIEEVIARANNNENGLGGSIWSKDHAKAAELALRLECGTAWVNEHGAVQPDAPFGGVKQSGLGVEFGRYGLEEYTSIQTLKIMKA,63.0,1.7993405494535817,s^(-1),wildtype,SABIO, +train_WT_idx001564,train,kcat,esmc,5,WT,1564,1.1.1.261,Aeropyrum pernix,glycerone phosphate,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MQVFDMIINGKPVRAGSTFDVVNPATGEVFARVQAGDASHVDQAVAAARAAFPGWSRTPDAERKRLMHALGAALEAHMPELMELVTKEAGKPLGGLNGVGSGMEVGGAIAWTHVTADLELPVEVIQDNDDARIEVHRKPLGVVGSITPWNWPLMIAIWHVIPALRAGNTVVIKPSGMTPTATIRFVELANAILPPGVLNIVTGESGVGSAIAKHPDINKIVFTGSTPTGKNIMQNAAGNLKRLTLELGGNDAGIVLPDVDPKAIAPKLFGVGFHNNGQTCACLKRLYVHDSIYEKVCAELARIAKETVVGDGLVEGTELGPVQNKAQLDFVQELVEDARAHGARILSGGKARSGGGFFFEPTVIADAKDGMRVVDEEQFGPVLPVIRYSDIEEVIARANNNENGLGGSIWSKDHAKAAELALRLECGTAWVNEHGAVQPDAPFGGVKQSGLGVEFGRYGLEEYTSIQTLKIMKA,46.5,1.667452952889954,s^(-1),wildtype,SABIO, +train_WT_idx001565,train,kcat,esmc,5,WT,1565,1.1.1.261,Aeropyrum pernix,nadph,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MAIATIDPTTGITLKTFDAHTPEEVENRIARAEAAFRSLQNTSFEERARWMHKAADILESEADEVARLIATEMGKTLTTAKYEALKSATGMRHFADHAQRYLSPETPVPASEVNASNLHVQFDPLGVVLAVMPWNYPLWQAVRFAAPALMAGNTGLLKHASNVPQCALYLGDLFARGGFPEGAFQTLLVEGKDVIPLVDDARIRAVTLTGSVAAGSAIAEAAGRNIKRSVLELGGMDVFIVMPSADIEKAAAQAVIARLQNSGQSCIAAKRFYVHEDVYDRFEHLFVTGMAEAVAGDPLDESTSFGPLATERGRQDVHELVRDAREKGAAVQCGGEIPEGEGWYYPATVLTGVTEDMRIYREECFGPVACLYKVSSLQEAIALSNDSDFGLSSSVWTNDETEATEAARSIEAGGVFINGLTASFPAVPFGGLKDSGYGRELSAYGIREFVNIKTVWTS,1.02,0.00860017176191757,s^(-1),wildtype,SABIO, +train_WT_idx001566,train,kcat,esmc,5,WT,1566,1.1.1.261,Bacillus subtilis,glycerone phosphate,C=O,MAIATIDPTTGITLKTFDAHTPEEVENRIARAEAAFRSLQNTSFEERARWMHKAADILESEADEVARLIATEMGKTLTTAKYEALKSATGMRHFADHAQRYLSPETPVPASEVNASNLHVQFDPLGVVLAVMPWNYPLWQAVRFAAPALMAGNTGLLKHASNVPQCALYLGDLFARGGFPEGAFQTLLVEGKDVIPLVDDARIRAVTLTGSVAAGSAIAEAAGRNIKRSVLELGGMDVFIVMPSADIEKAAAQAVIARLQNSGQSCIAAKRFYVHEDVYDRFEHLFVTGMAEAVAGDPLDESTSFGPLATERGRQDVHELVRDAREKGAAVQCGGEIPEGEGWYYPATVLTGVTEDMRIYREECFGPVACLYKVSSLQEAIALSNDSDFGLSSSVWTNDETEATEAARSIEAGGVFINGLTASFPAVPFGGLKDSGYGRELSAYGIREFVNIKTVWTS,0.38,-0.42021640338318983,s^(-1),wildtype,SABIO, +train_WT_idx001567,train,kcat,esmc,5,WT,1567,1.1.1.261,Bacillus subtilis,sn-glycerol 1-phosphate,CC=O,MAIATIDPTTGITLKTFDAHTPEEVENRIARAEAAFRSLQNTSFEERARWMHKAADILESEADEVARLIATEMGKTLTTAKYEALKSATGMRHFADHAQRYLSPETPVPASEVNASNLHVQFDPLGVVLAVMPWNYPLWQAVRFAAPALMAGNTGLLKHASNVPQCALYLGDLFARGGFPEGAFQTLLVEGKDVIPLVDDARIRAVTLTGSVAAGSAIAEAAGRNIKRSVLELGGMDVFIVMPSADIEKAAAQAVIARLQNSGQSCIAAKRFYVHEDVYDRFEHLFVTGMAEAVAGDPLDESTSFGPLATERGRQDVHELVRDAREKGAAVQCGGEIPEGEGWYYPATVLTGVTEDMRIYREECFGPVACLYKVSSLQEAIALSNDSDFGLSSSVWTNDETEATEAARSIEAGGVFINGLTASFPAVPFGGLKDSGYGRELSAYGIREFVNIKTVWTS,0.75,-0.12493873660829995,s^(-1),wildtype,SABIO, +train_WT_idx001568,train,kcat,esmc,5,WT,1568,1.1.1.261,Aeropyrum pernix,nadh,CCC=O,MAIATIDPTTGITLKTFDAHTPEEVENRIARAEAAFRSLQNTSFEERARWMHKAADILESEADEVARLIATEMGKTLTTAKYEALKSATGMRHFADHAQRYLSPETPVPASEVNASNLHVQFDPLGVVLAVMPWNYPLWQAVRFAAPALMAGNTGLLKHASNVPQCALYLGDLFARGGFPEGAFQTLLVEGKDVIPLVDDARIRAVTLTGSVAAGSAIAEAAGRNIKRSVLELGGMDVFIVMPSADIEKAAAQAVIARLQNSGQSCIAAKRFYVHEDVYDRFEHLFVTGMAEAVAGDPLDESTSFGPLATERGRQDVHELVRDAREKGAAVQCGGEIPEGEGWYYPATVLTGVTEDMRIYREECFGPVACLYKVSSLQEAIALSNDSDFGLSSSVWTNDETEATEAARSIEAGGVFINGLTASFPAVPFGGLKDSGYGRELSAYGIREFVNIKTVWTS,1.2,0.07918124604762482,s^(-1),wildtype,SABIO, +train_WT_idx001570,train,kcat,esmc,5,WT,1570,1.1.1.261,Aeropyrum pernix,sn-glycerol 1-phosphate,O=CCCCC=O,MAIATIDPTTGITLKTFDAHTPEEVENRIARAEAAFRSLQNTSFEERARWMHKAADILESEADEVARLIATEMGKTLTTAKYEALKSATGMRHFADHAQRYLSPETPVPASEVNASNLHVQFDPLGVVLAVMPWNYPLWQAVRFAAPALMAGNTGLLKHASNVPQCALYLGDLFARGGFPEGAFQTLLVEGKDVIPLVDDARIRAVTLTGSVAAGSAIAEAAGRNIKRSVLELGGMDVFIVMPSADIEKAAAQAVIARLQNSGQSCIAAKRFYVHEDVYDRFEHLFVTGMAEAVAGDPLDESTSFGPLATERGRQDVHELVRDAREKGAAVQCGGEIPEGEGWYYPATVLTGVTEDMRIYREECFGPVACLYKVSSLQEAIALSNDSDFGLSSSVWTNDETEATEAARSIEAGGVFINGLTASFPAVPFGGLKDSGYGRELSAYGIREFVNIKTVWTS,3.92,0.5932860670204573,s^(-1),wildtype,SABIO, +train_WT_idx001573,train,kcat,esmc,5,WT,1573,1.1.1.267,Escherichia coli,1-deoxy-d-xylulose 5-phosphate,COc1cc(/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2OP(=O)(O)O)cc(OC)c1O,MPVDVASPAGKTVCVTGAGGYIASWIVKILLERGYTVKGTVRNPDDPKNTHLRELEGGKERLILCKADLQDYEALKAAIDGCDGVFHTASPVTDDPEQMVEPAVNGAKFVINAAAEAKVKRVVITSSIGAVYMDPNRDPEAVVDESCWSDLDFCKNTKNWYCYGKMVAEQAAWETAKEKGVDLVVLNPVLVLGPPLQPTINASLYHVLKYLTGSAKTYANLTQAYVDVRDVALAHVLVYEAPSASGRYLLAESARHRGEVVEILAKLFPEYPLPTKCKDEKNPRAKPYKFTNQKIKDLGLEFTSTKQSLYDTVKSLQEKGHLAPPPPPPSASQESVENGIKIGS,0.06116667,-1.2134851624642808,s^(-1),wildtype,SABIO, +train_WT_idx001574,train,kcat,esmc,5,WT,1574,1.1.1.267,Escherichia coli,1-deoxy-d-xylulose 5-phosphate,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)/C=C/c1ccc(O)c(O)c1,MPVDVASPAGKTVCVTGAGGYIASWIVKILLERGYTVKGTVRNPDDPKNTHLRELEGGKERLILCKADLQDYEALKAAIDGCDGVFHTASPVTDDPEQMVEPAVNGAKFVINAAAEAKVKRVVITSSIGAVYMDPNRDPEAVVDESCWSDLDFCKNTKNWYCYGKMVAEQAAWETAKEKGVDLVVLNPVLVLGPPLQPTINASLYHVLKYLTGSAKTYANLTQAYVDVRDVALAHVLVYEAPSASGRYLLAESARHRGEVVEILAKLFPEYPLPTKCKDEKNPRAKPYKFTNQKIKDLGLEFTSTKQSLYDTVKSLQEKGHLAPPPPPPSASQESVENGIKIGS,0.03633333,-1.439694796622571,s^(-1),wildtype,SABIO, +train_WT_idx001575,train,kcat,esmc,5,WT,1575,1.1.1.267,Escherichia coli,1-deoxy-d-xylulose 5-phosphate,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MLVDGKLVCVTGAGGYIASWIVKLLLERGYTVRGTVRNPTDPKNNHLRELQGAKERLTLHSADLLDYEALCATIDGCDGVFHTASPMTDDPETMLEPAVNGAKFVIDAAAKAKVKRVVFTSSIGAVYMNPNRDTQAIVDENCWSDLDFCKNTKNWYCYGKMLAEQSAWETAKAKGVDLVVLNPVLVLGPPLQSAINASLVHILKYLTGSAKTYANLTQVYVDVRDVALGHVLVYEAPSASGRYILAETALHRGEVVEILAKFFPEYPLPTKCSDEKNPRAKPYKFTTQKIKDLGLEFKPIKQSLYESVKSLQEKGHLPLPQDSNQNEVIIES,0.05833333,-1.2340832308501963,s^(-1),wildtype,SABIO, +train_WT_idx001576,train,kcat,esmc,5,WT,1576,1.1.1.267,Escherichia coli,1-deoxy-d-xylulose 5-phosphate,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MPVDVASPAGKTVCVTGAGGYIASWIVKILLERGYTVKGTVRNPDDPKNTHLRELEGGKERLILCKADLQDYEALKAAIDGCDGVFHTASPVTDDPEQMVEPAVNGAKFVINAAAEAKVKRVVITSSIGAVYMDPNRDPEAVVDESCWSDLDFCKNTKNWYCYGKMVAEQAAWETAKEKGVDLVVLNPVLVLGPPLQPTINASLYHVLKYLTGSAKTYANLTQAYVDVRDVALAHVLVYEAPSASGRYLLAESARHRGEVVEILAKLFPEYPLPTKCKDEKNPRAKPYKFTNQKIKDLGLEFTSTKQSLYDTVKSLQEKGHLAPPPPPPSASQESVENGIKIGS,1.55,0.1903316981702915,s^(-1),wildtype,SABIO, +train_WT_idx001577,train,kcat,esmc,5,WT,1577,1.1.1.267,Escherichia coli,1-deoxy-d-xylulose 5-phosphate,CC=O,MSKISEAVKRARAAFSSGRTRPLQFRIQQLEALQRLIQEQEQELVGALAADLHKNEWNAYYEEVVYVLEEIEYMIQKLPEWAADEPVEKTPQTQQDELYIHSEPLGVVLVIGTWNYPFNLTIQPMVGAIAAGNSVVLKPSELSENMASLLATIIPQYLDKDLYPVINGGVPETTELLKERFDHILYTGSTGVGKIIMTAAAKHLTPVTLELGGKSPCYVDKNCDLDVACRRIAWGKFMNSGQTCVAPDYILCDPSIQNQIVEKLKKSLKEFYGEDAKKSRDYGRIISARHFQRVMGLIEGQKVAYGGTGDAATRYIAPTILTDVDPQSPVMQEEIFGPVLPIVCVRSLEEAIQFINQREKPLALYMFSSNDKVIKKMIAETSSGGVAANDVIVHITLHSLPFGGVGNSGMGSYHGKKSFETFSHRRSCLVRPLMNDEGLKVRYPPSPAKMTQH,36.0,1.5563025007672873,s^(-1),wildtype,SABIO, +train_WT_idx001578,train,kcat,esmc,5,WT,1578,1.1.1.267,Escherichia coli,1-deoxy-d-xylulose 5-phosphate,CCCCCCCC=O,MATTNGAVENGQPDGKPPALPRPIRNLEVKFTKIFINNDWHESKSGRKFATYNPSTLEKICEVEEGDKPDVDKAVEAAQAAFQRGSPWRRLDALSRGQLLHQLADLVERDRAILATLETMDTGKPFLHAFFVDLEGCIKTFRYFAGWADKIQGRTIPTDDNVVCFTRHEPIGVCGAITPWNFPLLMLAWKLAPALCCGNTVVLKPAEQTPLTALYLASLIKEVGFPPGVVNIVPGFGPTVGAAISSHPQINKIAFTGSTEVGKLVREAASRSNLKRVTLELGGKNPCIVCADADLDLAVECAHQGVFFNQGQCCTAASRVFVEEQVYGEFVRRSVEFAKKRPVGDPFDAKTEQGPQIDQKQFDKILELIESGKKEGAKLECGGSAMEDRGLFIKPTVFSDVTDNMRIAKEEIFGPVQPILKFKNLEEVIKRANSTDYGLTAAVFTKNLDKALKLAAALESGTVWINCYNAFYAQAPFGGFKMSGNGRELGEYALAEYTEVKTVTIKLEEKNP,4.8,0.6812412373755872,s^(-1),wildtype,SABIO, +train_WT_idx001579,train,kcat,esmc,5,WT,1579,1.1.1.267,Escherichia coli,nadph,CCCCCCCCCC=O,MATTNGAVENGQPDGKPPALPRPIRNLEVKFTKIFINNDWHESKSGRKFATYNPSTLEKICEVEEGDKPDVDKAVEAAQAAFQRGSPWRRLDALSRGQLLHQLADLVERDRAILATLETMDTGKPFLHAFFVDLEGCIKTFRYFAGWADKIQGRTIPTDDNVVCFTRHEPIGVCGAITPWNFPLLMLAWKLAPALCCGNTVVLKPAEQTPLTALYLASLIKEVGFPPGVVNIVPGFGPTVGAAISSHPQINKIAFTGSTEVGKLVREAASRSNLKRVTLELGGKNPCIVCADADLDLAVECAHQGVFFNQGQCCTAASRVFVEEQVYGEFVRRSVEFAKKRPVGDPFDAKTEQGPQIDQKQFDKILELIESGKKEGAKLECGGSAMEDRGLFIKPTVFSDVTDNMRIAKEEIFGPVQPILKFKNLEEVIKRANSTDYGLTAAVFTKNLDKALKLAAALESGTVWINCYNAFYAQAPFGGFKMSGNGRELGEYALAEYTEVKTVTIKLEEKNP,0.4,-0.3979400086720376,s^(-1),wildtype,SABIO, +train_WT_idx001580,train,kcat,esmc,5,WT,1580,1.1.1.267,Escherichia coli,nadph,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MATTNGAVENGQPDGKPPALPRPIRNLEVKFTKIFINNDWHESKSGRKFATYNPSTLEKICEVEEGDKPDVDKAVEAAQAAFQRGSPWRRLDALSRGQLLHQLADLVERDRAILATLETMDTGKPFLHAFFVDLEGCIKTFRYFAGWADKIQGRTIPTDDNVVCFTRHEPIGVCGAITPWNFPLLMLAWKLAPALCCGNTVVLKPAEQTPLTALYLASLIKEVGFPPGVVNIVPGFGPTVGAAISSHPQINKIAFTGSTEVGKLVREAASRSNLKRVTLELGGKNPCIVCADADLDLAVECAHQGVFFNQGQCCTAASRVFVEEQVYGEFVRRSVEFAKKRPVGDPFDAKTEQGPQIDQKQFDKILELIESGKKEGAKLECGGSAMEDRGLFIKPTVFSDVTDNMRIAKEEIFGPVQPILKFKNLEEVIKRANSTDYGLTAAVFTKNLDKALKLAAALESGTVWINCYNAFYAQAPFGGFKMSGNGRELGEYALAEYTEVKTVTIKLEEKNP,1.75,0.24303804868629444,s^(-1),wildtype,SABIO, +train_WT_idx001581,train,kcat,esmc,5,WT,1581,1.1.1.267,Escherichia coli,nadph,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MTLLALGINHKTAPVSLRERVSFSPDKLDQALDSLLAQPMVQGGVVLSTCNRTELYLSVEEQDNLQEALIRWLCDYHNLNEEDLRKSLYWHQDNDAVSHLMRVASGLDSLVLGEPQILGQVKKAFADSQKGHMKASELERMFQKSFSVAKRVRTETDIGASAVSVAFAACTLARQIFESLSTVTVLLVGAGETIELVARHLREHKVQKMIIANRTRERAQILADEVGAEVIALSDIDERLREADIIISSTASPLPIIGKGMVERALKSRRNQPMLLVDIAVPRDVEPEVGKLANAYLYSVDDLQSIISHNLAQRKAAAVEAETIVAQETSEFMAWLRAQSASETIREYRSQAEQVRDELTAKALAALEQGGDAQAIMQDLAWKLTNRLIHAPTKSLQQAARDGDNERLNILRDSLGLE,0.15,-0.8239087409443188,s^(-1),wildtype,SABIO, +train_WT_idx001582,train,kcat,esmc,5,WT,1582,1.1.1.267,Escherichia coli,nadph,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MKLANYVYGQWIEGAGEGAALTDPVTGEALVRVSSDGIDVARALEFARTAGGAALKALTYEERAAKLAAIAELLQAKRAEYFDISLRNSGATEGDASFDVDGAIFTVKSYARAGKALGAGRHLKEGGRVALAKTDVFQGQHFLMPLTGVAVFINAFNFPAWGLWEKAAPALLAGVPVFAKPATPTAWLAQRMVADVVEAGILPPGAISIVCGGARDLLDHVTECDVVSFTGSADTAARMRTHPNVVARSVRINIEADSVNSAILGPDAQPGTPEFDLAVKEIVREMTVKTGQKCTAIRRILAPAGVSRALADAVSGKLAGCKVGNPRSEGVRVGPLVSKAQQAAAFEGLAKLRQECEVVFGGDPDFEPVDADAAVSAFVQPTLLYCDKGLAARHVHDVEVFGPVATMVPYADTRDAVAIARRGHGSLVASVYSGDAAFLGELVPGIADLHGRVMVVDAAVGANHTGHGNVMPTCLHGGPRARRRRRGVGRSARAGDVSPPLRRAGRPRGAGSPVA,45.0,1.6532125137753437,s^(-1),wildtype,SABIO, +train_WT_idx001583,train,kcat,esmc,5,WT,1583,1.1.1.267,Escherichia coli,nadph,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS,MSERVKVAILGSGNIGTDLMYKLLKNPGHMELVAVVGIDPKSEGLARARALGLEASHEGIAYILERPEIKIVFDATSAKAHVRHAKLLREAGKIAIDLTPAARGPYVVPPVNLKEHLDKDNVNLITCGGQATIPLVYAVHRVAPVLYAEMVSTVASRSAGPGTRQNIDEFTFTTARGLEAIGGAKKGKAIIILNPAEPPILMTNTVRCIPEDEGFDREAVVASVRAMEREVQAYVPGYRLKADPVFERLPTPWGERTVVSMLLEVEGAGDYLPKYAGNLDIMTASARRVGEVFAQHLLGKPVEEVVA,5.5,0.7403626894942439,s^(-1),wildtype,SABIO, +train_WT_idx001584,train,kcat,esmc,5,WT,1584,1.1.1.267,Escherichia coli,nadph,CCC=O,MSERVKVAILGSGNIGTDLMYKLLKNPGHMELVAVVGIDPKSEGLARARALGLEASHEGIAYILERPEIKIVFDATSAKAHVRHAKLLREAGKIAIDLTPAARGPYVVPPVNLKEHLDKDNVNLITCGGQATIPLVYAVHRVAPVLYAEMVSTVASRSAGPGTRQNIDEFTFTTARGLEAIGGAKKGKAIIILNPAEPPILMTNTVRCIPEDEGFDREAVVASVRAMEREVQAYVPGYRLKADPVFERLPTPWGERTVVSMLLEVEGAGDYLPKYAGNLDIMTASARRVGEVFAQHLLGKPVEEVVA,9.950000000000001,0.9978230807457256,s^(-1),wildtype,SABIO, +train_WT_idx001585,train,kcat,esmc,5,WT,1585,1.1.1.267,Escherichia coli,nadph,CCC=O,MSWDLSTAKPPVVVDTTLRDGSHAHRHQYTVEEARAIAQALDEAGVYAIEVSHGDGLGGSSLQYGFSRTDEMELIRAVRETVRRAKVAALLLPGIGTRKELKEAVEAGIQMVRIATQCTEADISEQHFGMAKEMGLEAVGFLMMSHMRPPEFLAEQARLMEGYGADVVYIVDSAGAMLPEDAYARVKALKEALSRAKVGFHAHNNLGLAIGNTLAALAAGADWVDATLRGYGAGAGNAPLEVLAAVLDKAGLNPGLDVFKLLDAAEYVMGPILHFQPYPDRDSVAIGYAGVYSTFLLHAKRIGKELGVDPLAILLELGRRQAVAGQEDWILRVALELKEKEAGALAD,2.95,0.46982201597816303,s^(-1),wildtype,SABIO, +train_WT_idx001589,train,kcat,esmc,5,WT,1589,1.1.1.27,Plasmodium falciparum,pyruvate,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MTKQYKNYVNGEWKLSENEIKIYEPASGAELGSVPAMSTEEVDYVYASAKKAQPAWRSLSYIERAAYLHKVADILMRDKEKIGAVLSKEVAKGYKSAVSEVVRTAEIINYAAEEGLRMEGEVLEGGSFEAASKKKIAVVRREPVGLVLAISPFNYPVNLAGSKIAPALIAGNVIAFKPPTQGSISGLLLAEAFAEAGLPAGVFNTITGRGSEIGDYIVEHQAVNFINFTGSTGIGERIGKMAGMRPIMLELGGKDSAIVLEDADLELTAKNIIAGAFGYSGQRCTAVKRVLVMESVADELVEKIREKVLALTIGNPEDDADITPLIDTKSADYVEGLINDANDKGAAALTEIKREGNLICPILFDKVTTDMRLAWEEPFGPVLPIIRVTSVEEAIEISNKSEYGLQASIFTNDFPRAFGIAEQLEVGTVHINNKTQRGTDNFPFLGAKKSGAGIQGVKYSIEAMTTVKSVVFDIK,68.0,1.8325089127062364,s^(-1),wildtype,SABIO, +train_WT_idx001590,train,kcat,esmc,5,WT,1590,1.1.1.27,Plasmodium falciparum,pyruvate,O=Cc1ccc(O)cc1,MSQRLAAYENMSLQLIAGEWRVGKAGRDLDVLDPFTQEKLLQIPLANREDLDEAYRSARQAQVAWAACGPSERAQVMLNAVRIFDERRDEIIDWIIRESGSTRIKAQIEWGAARAITQESASLPSRVHGRILASDVPGKESRVYREPLGVIGIISPWNFPLHLTARSLAPALALGNACVIKPASDTPVTGGLLLAHIFEEAGLPKGVLSVVVGSGSEIGDAFVEHEVPGFISFTGSTQVGRNIGRIAAGGEHLKHVALELGGNSPFVVLADADLDQAVNAAVVGKFLHQGQICMAINRIIVEDSVYDEFVNRYAERVKSLPYGDPSKPETVVGPVINAKQLAGLQDKIATAKSEGARVMVEGEAQGNVLPPHVFADVTADMEIAREEIFGPLVGIQRARDEAHALELANSSEYGLSSAVFTSSLERGVKFARGIRAGMTHINDIPVNDEPNAPFGGEKNSGLGRFNGDWAIEEFTTDHWITVQHAPRRYPF,0.26183335,-0.5819750376992102,s^(-1),wildtype,SABIO, +train_WT_idx001591,train,kcat,esmc,5,WT,1591,1.1.1.27,Plasmodium falciparum,pyruvate,Cc1cc(C=O)ccc1O,MSQRLAAYENMSLQLIAGEWRVGKAGRDLDVLDPFTQEKLLQIPLANREDLDEAYRSARQAQVAWAACGPSERAQVMLNAVRIFDERRDEIIDWIIRESGSTRIKAQIEWGAARAITQESASLPSRVHGRILASDVPGKESRVYREPLGVIGIISPWNFPLHLTARSLAPALALGNACVIKPASDTPVTGGLLLAHIFEEAGLPKGVLSVVVGSGSEIGDAFVEHEVPGFISFTGSTQVGRNIGRIAAGGEHLKHVALELGGNSPFVVLADADLDQAVNAAVVGKFLHQGQICMAINRIIVEDSVYDEFVNRYAERVKSLPYGDPSKPETVVGPVINAKQLAGLQDKIATAKSEGARVMVEGEAQGNVLPPHVFADVTADMEIAREEIFGPLVGIQRARDEAHALELANSSEYGLSSAVFTSSLERGVKFARGIRAGMTHINDIPVNDEPNAPFGGEKNSGLGRFNGDWAIEEFTTDHWITVQHAPRRYPF,0.071083335,-1.1482322046973474,s^(-1),wildtype,SABIO, +train_WT_idx001592,train,kcat,esmc,5,WT,1592,1.1.1.27,Plasmodium falciparum,pyruvate,O=O,MVMKQTKQTNILAGAAVIKVLEAWGVDHLYGIPGGSINSIMDALSAERDRIHYIQVRHEEVGAMAAAADAKLTGKIGVCFGSAGPGGTHLMNGLYDAREDHVPVLALIGQFGTTGMNMDTFQEMNENPIYADVADYNVTAVNAATLPHVIDEAIRRAYAHQGVAVVQIPVDLPWQQIPAEDWYASANSYQTPLLPEPDVQAVTRLTQTLLAAERPLIYYGIGARKAGKELEQLSKTLKIPLMSTYPAKGIVADRYPAYLGSANRVAQKPANEALAQADVVLFVGNNYPFAEVSKAFKNTRYFLQIDIDPAKLGKRHKTDIAVLADAQKTLAAILAQVSERESTPWWQANLANVKNWRAYLASLEDKQEGPLQAYQVLRAVNKIAEPDAIYSIDVGDINLNANRHLKLTPSNRHITSNLFATMGVGIPGAIAAKLNYPERQVFNLAGDGGASMTMQDLATQVQYHLPVINVVFTNCQYGFIKDEQEDTNQNDFIGVEFNDIDFSKIADGVHMQAFRVNKIEQLPDVFEQAKAIAQHEPVLIDAVITGDRPLPAEKLRLDSATSSAADIEAFKQRYEAQDLQPLSTYLKQFGLDDLQHQIGQGGF,17.9,1.252853030979893,s^(-1),wildtype,SABIO, +train_WT_idx001593,train,kcat,esmc,5,WT,1593,1.1.1.27,Plasmodium falciparum,pyruvate,O=C([O-])C(=O)[O-],SDPDPLQDFCVADLDGKAVSVNGHTCKPMSEAGDDFLFSSKLTKAGNTSTPNGSAVTELDVAEWPGTNTLGVSMNRVDFAPGGTNPPHIHPRATEIGMVMKGELLVGILGSLDSGNKLYSRVVRAGETFVIPRGLMHFQFNVGKTEAYMVVSFNSQNPGIVFVPLTLFGSDPPIPTPVLTKALRVEAGVVELLKSKFAGGS,10.0,1.0,s^(-1),wildtype,SABIO, +train_WT_idx001594,train,kcat,esmc,5,WT,1594,1.1.1.27,Plasmodium falciparum,pyruvate,CC(=O)C(=O)[O-],MAQMTMVQAITDALRIELKNDPNVLIFGEDVGVNGGVFRATEGLQAEFGEDRVFDTPLAESGIGGLAIGLALQGFRPVPEIQFFGFVYEVMDSICGQMARIRYRTGGRYHMPITIRSPFGGGVHTPELHSDSLEGLVAQQPGLKVVIPSTPYDAKGLLISAIRDNDPVIFLEHLKLYRSFRQEVPEGEYTIPIGKADIKREGKDITIIAYGAMVHESLKAAAELEKEGISAEVVDLRTVQPLDIETIIGSVEKTGRAIVVQEAQRQAGIAANVVAEINERAILSLEAPVLRVAAPDTVYPFAQAESVWLPNFKDVIETAKKVMNF,0.48,-0.31875876262441283,s^(-1),wildtype,SABIO, +train_WT_idx001596,train,kcat,esmc,5,WT,1596,1.1.1.27,Plasmodium falciparum,pyruvate,CC(=O)C(=O)[O-],MSTEIKTQVVVLGAGPAGYSAAFRCADLGLETVIVERYNTLGGVCLNVGCIPSKALLHVAKVIEEAKALAEHGIVFGEPKTDIDKIRTWKEKVINQLTGGLAGMAKGRKVKVVNGLGKFTGANTLEVEGENGKTVINFDNAIIAAGSRPIQLPFIPHEDPRIWDSTDALELKEVPERLLVMGGGIIGLEMGTVYHALGSQIDVVEMFDQVIPAADKDIVKVFTKRISKKFNLMLETKVTAVEAKEDGIYVTMEGKKAPAEPQRYDAVLVAIGRVPNGKNLDAGKAGVEVDDRGFIRVDKQLRTNVPHIFAIGDIVGQPMLAHKGVHEGHVAAEVIAGKKHYFDPKVIPSIAYTEPEVAWVGLTEKEAKEKGISYETATFPWAASGRAIASDCADGMTKLIFDKESHRVIGGAIVGTNGGELLGEIGLAIEMGCDAEDIALTIHAHPTLHESVGLAAEVFEGSITDLPNPKAKKK,28.89,1.460747541844197,s^(-1),wildtype,SABIO, +train_WT_idx001598,train,kcat,esmc,5,WT,1598,1.1.1.27,Plasmodium falciparum,pyruvate,CC(=O)C(=O)[O-],MAIEIKVPDIGADEVEITEILVKVGDKVEAEQSLITVEGDKASMEVPSPQAGIVKEIKVSVGDKTQTGALIMIFDSADGAADAAPAQAEEKKEAAPAAAPAAAAAKDVNVPDIGSDEVEVTEILVKVGDKVEAEQSLITVEGDKASMEVPAPFAGTVKEIKVNVGDKVSTGSLIMVFEVAGEAGAAAPAAKQEAAPAAAPAPAAGVKEVNVPDIGGDEVEVTEVMVKVGDKVAAEQSLITVEGDKASMEVPAPFAGVVKELKVNVGDKVKTGSLIMIFEVEGAAPAAAPAKQEAAAPAPAAKAEAPAAAPAAKAEGKSEFAENDAYVHATPLIRRLAREFGVNLAKVKGTGRKGRILREDVQAYVKEAIKRAEAAPAATGGGIPGMLPWPKVDFSKFGEIEEVELGRIQKISGANLSRNWVMIPHVTHFDKTDITELEAFRKQQNEEAAKRKLDVKITPVVFIMKAVAAALEQMPRFNSSLSEDGQRLTLKKYINIGVAVDTPNGLVVPVFKDVNKKGIIELSRELMTISKKARDGKLTAGEMQGGCFTISSIGGLGTTHFAPIVNAPEVAILGVSKSAMEPVWNGKEFVPRLMLPISLSFDHRVIDGADGARFITIINNTLSDIRRLVM,28.89,1.460747541844197,s^(-1),wildtype,SABIO, +train_WT_idx001599,train,kcat,esmc,5,WT,1599,1.1.1.27,Plasmodium ovale,nadh,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MAVVAAAAGWLLRLRAAGAEGHWRRLPGAGLARGFLHPAATVEDAAQRRQVAHFTFQPDPEPREYGQTQKMNLFQSVTSALDNSLAKDPTAVIFGEDVAFGGVFRCTVGLRDKYGKDRVFNTPLCEQGIVGFGIGIAVTGATAIAEIQFADYIFPAFDQIVNEAAKYRYRSGDLFNCGSLTIRSPWGCVGHGALYHSQSPEAFFAHCPGIKVVIPRSPFQAKGLLLSCIEDKNPCIFFEPKILYRAAAEEVPIEPYNIPLSQAEVIQEGSDVTLVAWGTQVHVIREVASMAKEKLGVSCEVIDLRTIIPWDVDTICKSVIKTGRLLISHEAPLTGGFASEISSTVQEECFLNLEAPISRVCGYDTPFPHIFEPFYIPDKWKCYDALRKMINY,3.3,0.5185139398778875,s^(-1),wildtype,SABIO, +train_WT_idx001600,train,kcat,esmc,5,WT,1600,1.1.1.27,Plasmodium malariae,pyruvate,CC(C)CC(=O)C(=O)O,MAAVAARAGGLLRLGAAGAERRRRGLRCAALVQGFLQPAVDDASQKRRVAHFTFQPDPESLQYGQTQKMNLFQSITSALDNSLAKDPTAVIFGEDVAFGGVFRCTVGLRDKYGKDRVFNTPLCEQGIVGFGIGIAVTGATAIAEIQFADYIFPAFDQIVNEAAKYRYRSGDLFNCGSLTIRAPWGCVGHGALYHSQSPEAFFAHCPGIKVVIPRSPFQAKGLLLSCIEDKNPCIFFEPKILYRAAVEQVPVEPYKIPLSQAEVIQEGSDVTLVAWGTQVHVIREVASMAQEKLGVSCEVIDLRTIVPWDVDTVCKSVIKTGRLLISHEAPLTGGFASEISSTVQEECFLNLEAPISRVCGYDTPFPHIFEPFYIPDKWKCYDALRKMINY,12.8,1.1072099696478683,s^(-1),wildtype,SABIO, +train_WT_idx001601,train,kcat,esmc,5,WT,1601,1.1.1.27,Plasmodium vivax,"gossylic nitrile 1,1'-diacetate",CC(C)CC(=O)C(=O)O,SAAKIWRPSRGLRQAALLLLGRPGARGLARFHPSRQQQQQFPSLDDKPQFPGASAEFVDKLEFIQPNVISGIPIYRVMDRQGQIINPSEDPHLPQEEVLKLYRSMTLLNTMDRILYESQRQGRISFYMTNYGEEGTHVGSAAALERTDLVFGQYREAGVLMYRDYPLELFMAQCYGNVSDPGKGRQMPVHYGCKERHFVTISSPLATQIPQAVGAAYAAKRANANQIVICYFGEGAASEGDAHAGFNFAATLECPIIFFCRNNGYAISTPTSEQYRGDGIAARGPGYGIMSIRVDGNDVFAVYNATKEARRRAVAENQPFLIEAMTYRIGHHSTSDDSSAYRSVDEVNYWDKQDHPISRLRQYLLNQGWWDEEQEKAWRKQSRKKVMEAFEQAERKLKPNPSLLFSDVYQEMPAQLRRQQESLARHLQTYGEHYPLDHFDK,12.8,1.1072099696478683,s^(-1),wildtype,SABIO, +train_WT_idx001602,train,kcat,esmc,5,WT,1602,1.1.1.27,Plasmodium vivax,"gossylic nitrile 1,1'-diacetate",O=C1C=CC(=O)C=C1,MIPGSFDYHRPKSIADAVALLTKLGEDARPLAGGHSLIPIMKTRLATPEHLVDLRDIGDLVGIREEGTDVVIGAMTTQHALIGSDFLAAKLPIIRETSLLIADPQIRYMGTIGGNAANGDPGNDMPALMQCLGAAYELTGPEGARIVAARDYYQGAYFTAIEPGELLTAIRIPVPPTGHGYAYEKLKRKIGDYATAAAAVVLTMSGGKCVTASIGLTNVANTPLWAEEAGKVLVGTALDKPALDKAVALAEAITAPASDGRGPAEYRTKMAGVMLRRAVERAKARAKN,104.0,2.0170333392987803,s^(-1),wildtype,SABIO, +train_WT_idx001603,train,kcat,esmc,5,WT,1603,1.1.1.27,Plasmodium falciparum,l-lactate,O=C1C=CC(=O)C=C1,MAKAHIELTINGHPVEALVEPRTLLIHFIREQQNLTGAHIGCDTSHCGACTVDLDGMSVKSCTMFAVQANGASITTIEGMAAPDGTLSALQEGFRMMHGLQCGYCTPGMIMRSHRLLQENPSPTEAEIRFGIGGNLCRCTGYQNIVKAIQYAAAKINGVPFEEAAE,104.0,2.0170333392987803,s^(-1),wildtype,SABIO, +train_WT_idx001604,train,kcat,esmc,5,WT,1604,1.1.1.27,Plasmodium falciparum,l-lactate,O=C1C=CC(=O)C=C1,MNIQTTVEPTSAERAEKLQGMGCKRKRVEDIRFTQGKGNYVDDVKLPGMLFGDFVRSSHAHARIKSIDTSKAKALPGVFAVLTAADLKPLNLHYMPTLAGDVQAVLADEKVLFQNQEVAFVVAKDRYVAADAIELVEVDYEPLPVLVDPFKAMEPDAPLLREDIKDKMTGAHGARKHHNHIFRWEIGDKEGTDATFAKAEVVSKDMFTYHRVHPSPLETCQCVASMDKIKGELTLWGTFQAPHVIRTVVSLISGLPEHKIHVIAPDIGGGFGNKVGAYSGYVCAVVASIVLGVPVKWVEDRMENLSTTSFARDYHMTTELAATKDGKILAMRCHVLADHGAFDACADPSKWPAGFMNICTGSYDMPVAHLAVDGVYTNKASGGVAYRCSFRVTEAVYAIERAIETLAQRLEMDSADLRIKNFIQPEQFPYMAPLGWEYDSGNYPLAMKKAMDTVGYHQLRAEQKAKQEAFKRGETREIMGIGISFFTEIVGAGPSKNCDILGVSMFDSAEIRIHPTGSVIARMGTKSQGQGHETTYAQIIATELGIPADDIMIEEGNTDTAPYGLGTYGSRSTPTAGAATAVAARKIKAKAQMIAAHMLEVHEGDLEWDVDRFRVKGLPEKFKTMKELAWASYNSPPPNLEPGLEAVNYYDPPNMTYPFGAYFCIMDIDVDTGVAKTRRFYALDDCGTRINPMIIEGQVHGGLTEAFAVAMGQEIRYDEQGNVLGASFMDFFLPTAVETPKWETDYTVTPSPHHPIGAKGVGESPHVGGVPCFSNAVNDAYAFLNAGHIQMPHDAWRLWKVGEQLGLHV,104.0,2.0170333392987803,s^(-1),wildtype,SABIO, +train_WT_idx001605,train,kcat,esmc,5,WT,1605,1.1.1.27,Plasmodium falciparum,l-lactate,CCCC=O,MSTAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICHTDDHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQNLSINPMLLLTGRTWKGAVYGGFKSKEGIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTVLTF,1.25,0.09691001300805642,s^(-1),wildtype,SABIO, +train_WT_idx001606,train,kcat,esmc,5,WT,1606,1.1.1.27,Plasmodium falciparum,l-lactate,CCCC=O,MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAAGICRSDEHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRICKNPESNYCLKNDLGNPRGTLQDGTRRFTCSGKPIHHFVGVSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSINPMLLLTGRTWKGAIFGGFKSKESVPKLVADFMAKKFSLDALITNILPFEKINEGFDLLRSGKSIRTVLTF,21.66667,1.3357921687377237,s^(-1),wildtype,SABIO, +train_WT_idx001607,train,kcat,esmc,5,WT,1607,1.1.1.27,Plasmodium falciparum,l-lactate,CCCC=O,MGTKGKVIKCKAAIAWEAGKPLCIEEVEVAPPKAHEVRIQIIATSLCHTDATVIDSKFEGLAFPVIVGHEAAGIVESIGPGVTNVKPGDKVIPLYAPLCRKCKFCLSPLTNLCGKISNLKSPASDQQLMEDKTSRFTCKGKPVYHFFGTSTFSQYTVVSDINLAKIDDDANLERVCLLGCGFSTGYGAAINNAKVTPGSTCAVFGLGGVGLSAVMGCKAAGASRIIGIDINSEKFVKAKALGATDCLNPRDLHKPIQEVIIELTKGGVDFALDCAGGSETMKAALDCTTAGWGSCTFIGVAAGSKGLTIFPEELIIGRTINGTFFGGWKSVDSIPKLVTDYKNKKFNLDALVTHTLPFDKISEAFDLMNQGKSVRTILIF,1.0,0.0,s^(-1),wildtype,SABIO, +train_WT_idx001608,train,kcat,esmc,5,WT,1608,1.1.1.27,Plasmodium ovale,l-lactate,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MLPKLVITHRVHDEILQLLAPHCELMTNQTDSTLTREEILRRCRDAQAMMAFMPDRVDADFLQACPELRVVGCALKGFDNFDVDACTARGVWLTFVPDLLTVPTAELAIGLAVGLGRHLRAADAFVRSGEFQGWQPQFYGTGLDNATVGILGMGAIGLAMADRLQGWGATLQYHEAKALDTQTEQRLGLRQVACSELFASSDFILLALPLNADTQHLVNAELLALVRPGALLVNPCRGSVVDEAAVLAALERGQLGGYAADVFEMEDWARADRPRLIDPALLAHPNTLFTPHIGSAVRAVRLEIERCAAQNIIQVLAGARPINAANRLPKAEPAAC,3.065,0.48643047885443386,s^(-1),wildtype,SABIO, +train_WT_idx001609,train,kcat,esmc,5,WT,1609,1.1.1.27,Plasmodium vivax,l-lactate,O=P(=O)[O-],MLPKLVITHRVHDEILQLLAPHCELMTNQTDSTLTREEILRRCRDAQAMMAFMPDRVDADFLQACPELRVVGCALKGFDNFDVDACTARGVWLTFVPDLLTVPTAELAIGLAVGLGRHLRAADAFVRSGEFQGWQPQFYGTGLDNATVGILGMGAIGLAMADRLQGWGATLQYHEAKALDTQTEQRLGLRQVACSELFASSDFILLALPLNADTQHLVNAELLALVRPGALLVNPCRGSVVDEAAVLAALERGQLGGYAADVFEMEDWARADRPRLIDPALLAHPNTLFTPHIGSAVRAVRLEIERCAAQNIIQVLAGARPINAANRLPKAEPAAC,3.99,0.6009728956867483,s^(-1),wildtype,SABIO, +train_WT_idx001610,train,kcat,esmc,5,WT,1610,1.1.1.27,Plasmodium vivax,l-lactate,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MCRFLISTPFSRRRGERKAEAGRMARSVSYVSAAKLLAMARSNPRVAIIDVRDEERSYQAHIGGSHHFSSRSFAARLPELARATGDKDTVVFHCALSKVRGPSCAKMFSDYLSETKEESGTKNIMVLERGFNGWELSGQPVCRCTDAPCKGTCSPEEPEL,0.26,-0.585026652029182,s^(-1),wildtype,SABIO, +train_WT_idx001611,train,kcat,esmc,5,WT,1611,1.1.1.27,Plasmodium falciparum,nadh,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MKLYIYDHCPYCLKARMIFGLKNIPVELHVLLNDDAETPTRMVGQKQVPILQKDDSRYMPESMDIVHYVDKLDGKPLLTGKRSPAIEEWLRKVNGYANKLLLPRFAKSAFDEFSTPAARKYFVDKKEASAGNFADLLAHSDGLIKNISDDLRALDKLIVKPNAVNGELSEDDIQLFPLLRNLTLVAGINWPSRVADYRDNMAKQTQINLLSSMAI,0.225,-0.6478174818886375,s^(-1),wildtype,SABIO, +train_WT_idx001612,train,kcat,esmc,5,WT,1612,1.1.1.27,Plasmodium falciparum,nadh,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MARGVSYVSAAQLVPMLRDPRIAVVDVRDEERIYDAHIAGSHHYASDSFGERLPELAQATKGKETLVFHCALSKVRGPSCAQMYLDYLSEADEDSDVKNIMVLERGFNGWELSGRPVCRCKDAPCKGVCS,0.19,-0.721246399047171,s^(-1),wildtype,SABIO, +train_WT_idx001613,train,kcat,esmc,5,WT,1613,1.1.1.27,Plasmodium malariae,nadh,CC(C)[C@@H](N=C(O)[C@H](CS)N=C(O)CCC[C@H](N)C(=O)O)C(=O)O,MGSVPVPVANVPRIDVSPLFGDDKEKKLEVARAIDAASRDTGFFYAVNHGVDLPWLSRETNKFHMSITDEEKWQLAIRAYNKEHESQIRAGYYLPIPGKKAVESFCYLNPSFSPDHPRIKEPTPMHEVNVWPDEAKHPGFRAFAEKYYWDVFGLSSAVLRGYALALGRDEDFFTRHSRRDTTLSSVVLIRYPYLDPYPEPAIKTADDGTKLSFEWHEDVSLITVLYQSDVQNLQVKTPQGWQDIQADDTGFLINCGSYMAHITDDYYPAPIHRVKWVNEERQSLPFFVNLGWEDTIQPWDPATAKDGAKDAAKDKPAISYGEYLQGGLRGLINKNGQT,4.6,0.6627578316815741,s^(-1),wildtype,SABIO, +train_WT_idx001614,train,kcat,esmc,5,WT,1614,1.1.1.27,Plasmodium vivax,nadh,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MLTKDLSITFCGVKFPNPFCLSSSPVGNCYEMCAKAYDTGWGGVVFKTIGFFIANEVSPRFDHLVKEDTGFIGFKNMEQIAEHPLEENLAALRRLKEDYPDKVLIASIMGENEQQWEELARLVQEAGADMIECNFSCPQMTSHAMGSDVGQSPELVEKYCRAVKRGSTLPMLAKMTPNIGDMCEVALAAKRGGADGIAAINTVKSITNIDLNQKIGMPIVNGKSSISGYSGKAVKPIALRFIQQMRTHPELRDFPISGIGGIETWEDAAEFLLLGAATLQVTTGIMQYGYRIVEDMASGLSHYLADQGFDSLQEMVGLANNNIVPAEDLDRSYIVYPRINLDKCVGCGRCYISCYDGGHQAMEWSEKTRTPHCNTEKCVGCLLCGHVCPVGCIELGEVKFKKGEKEHPVTL,0.64,-0.1938200260161128,s^(-1),wildtype,SABIO, +train_WT_idx001615,train,kcat,esmc,5,WT,1615,1.1.1.27,Plasmodium vivax,nadh,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MPQQNYLDELTPAFTSLLAIKEASRCLLCHDAPCSQACPAQTDPGKFIRSIYFRNFKGAAETIRENNALGAVCARVCPTEKLCQSGCTRAGVDAPIDIGRLQRFVTDFEQQTGMEIYQPGTKTLGKVAIIGAGPAGLQASVTLTNQGYDVTIYEKEAHPGGWLRNGIPQFRLPQSVLDAEIARIEKMGVTIKCNNEVGNTLTLEQLKAENRAVLVTVGLSSGSGLPLFEHSDVEIAVDFLQRARQAQGDISIPQSALIIGGGDVAMDVASTLKVLGCQAVTCVAREELDEFPASEKEFTSARELGVSIIDGFTPVAVEGNKVTFKHVRLSGELTMAADKIILAVGQHARLDAFAELEPQRNTIKTQNYQTRDPQVFAAGDIVEGDKTVVYAVKTGKEAAEAIHHYLEGACSC,0.64,-0.1938200260161128,s^(-1),wildtype,SABIO, +train_WT_idx001616,train,kcat,esmc,5,WT,1616,1.1.1.27,Plasmodium falciparum,nad+,Cc1cnc(O)nc1O,MLTKDLSITFCGVKFPNPFCLSSSPVGNCYEMCAKAYDTGWGGVVFKTIGFFIANEVSPRFDHLVKEDTGFIGFKNMEQIAEHPLEENLAALRRLKEDYPDKVLIASIMGENEQQWEELARLVQEAGADMIECNFSCPQMTSHAMGSDVGQSPELVEKYCRAVKRGSTLPMLAKMTPNIGDMCEVALAAKRGGADGIAAINTVKSITNIDLNQKIGMPIVNGKSSISGYSGKAVKPIALRFIQQMRTHPELRDFPISGIGGIETWEDAAEFLLLGAATLQVTTGIMQYGYRIVEDMASGLSHYLADQGFDSLQEMVGLANNNIVPAEDLDRSYIVYPRINLDKCVGCGRCYISCYDGGHQAMEWSEKTRTPHCNTEKCVGCLLCGHVCPVGCIELGEVKFKKGEKEHPVTL,0.39,-0.4089353929735008,s^(-1),wildtype,SABIO, +train_WT_idx001618,train,kcat,esmc,5,WT,1618,1.1.1.27,Plasmodium malariae,nad+,C/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MWVCSTLWRVRTPARQWRGLLPASGCHGPAASSYSASAEPARVRALVYGHHGDPAKVVELKNLELAAVRGSDVRVKMLAAPINPSDINMIQGNYGFLPELPAVGGNEGVAQVVAVGSNVTGLKPGDWVIPANAGLGTWRTEAVFSEEALIQVPSDIPLQSAATLGVNPCTAYRMLMDFEQLQPGDSVIQNASNSGVGQAVIQIAAALGLRTINVVRDRPDIQKLSDRLKSLGAEHVITEEELRRPEMKNFFKDMPQPRLALNCVGGKSSTELLRQLARGGTMVTYGGMAKQPVVASVSLLIFKDLKLRGFWLSQWKKDHSPDQFKELILTLCDLIRRGQLTAPACSQVPLQDYQSALEASMKPFISSKQILTM,1.5,0.17609125905568124,s^(-1),wildtype,SABIO, +train_WT_idx001619,train,kcat,esmc,5,WT,1619,1.1.1.27,Plasmodium vivax,nad+,CCCCC/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MWVCSTLWRVRTPARQWRGLLPASGCHGPAASSYSASAEPARVRALVYGHHGDPAKVVELKNLELAAVRGSDVRVKMLAAPINPSDINMIQGNYGFLPELPAVGGNEGVAQVVAVGSNVTGLKPGDWVIPANAGLGTWRTEAVFSEEALIQVPSDIPLQSAATLGVNPCTAYRMLMDFEQLQPGDSVIQNASNSGVGQAVIQIAAALGLRTINVVRDRPDIQKLSDRLKSLGAEHVITEEELRRPEMKNFFKDMPQPRLALNCVGGKSSTELLRQLARGGTMVTYGGMAKQPVVASVSLLIFKDLKLRGFWLSQWKKDHSPDQFKELILTLCDLIRRGQLTAPACSQVPLQDYQSALEASMKPFISSKQILTM,3.0,0.47712125471966244,s^(-1),wildtype,SABIO, +train_WT_idx001620,train,kcat,esmc,5,WT,1620,1.1.1.27,Plasmodium vivax,nad+,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MWVCSTLWRVRTPARQWRGLLPASGCHGPAASSYSASAEPARVRALVYGHHGDPAKVVELKNLELAAVRGSDVRVKMLAAPINPSDINMIQGNYGFLPELPAVGGNEGVAQVVAVGSNVTGLKPGDWVIPANAGLGTWRTEAVFSEEALIQVPSDIPLQSAATLGVNPCTAYRMLMDFEQLQPGDSVIQNASNSGVGQAVIQIAAALGLRTINVVRDRPDIQKLSDRLKSLGAEHVITEEELRRPEMKNFFKDMPQPRLALNCVGGKSSTELLRQLARGGTMVTYGGMAKQPVVASVSLLIFKDLKLRGFWLSQWKKDHSPDQFKELILTLCDLIRRGQLTAPACSQVPLQDYQSALEASMKPFISSKQILTM,2.265,0.3550682063488507,s^(-1),wildtype,SABIO, +train_WT_idx001622,train,kcat,esmc,5,WT,1622,1.1.1.27,Plasmodium falciparum,3-acetylpyridine-adenine dinucleotide,O=C(O)C(=O)CC1(C(=O)O)C=CC(O)C=C1,MVAELTALRDQIDEVDKALLNLLAKRLELVAEVGEVKSRFGLPIYVPEREASMLASRRAEAEALGVPPDLIEDVLRRVMRESYSSENDKGFKTLCPSLRPVVIVGGGGQMGRLFEKMLTLSGYQVRILEQHDWDRAADIVADAGMVIVSVPIHVTEQVIGKLPPLPKDCILVDLASVKNGPLQAMLVAHDGPVLGLHPMFGPDSGSLAKQVVVWCDGRKPEAYQWFLEQIQVWGARLHRISAVEHDQNMAFIQALRHFATFAYGLHLAEENVQLEQLLALSSPIYRLELAMVGRLFAQDPQLYADIIMSSERNLALIKRYYKRFGEAIELLEQGDKQAFIDSFRKVEHWFGDYAQRFQSESRVLLRQANDNRQ,27.0,1.4313637641589874,s^(-1),wildtype,SABIO, +train_WT_idx001623,train,kcat,esmc,5,WT,1623,1.1.1.27,Plasmodium ovale,3-acetylpyridine-adenine dinucleotide,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MVAELTALRDQIDEVDKALLNLLAKRLELVAEVGEVKSRFGLPIYVPEREASMLASRRAEAEALGVPPDLIEDVLRRVMRESYSSENDKGFKTLCPSLRPVVIVGGGGQMGRLFEKMLTLSGYQVRILEQHDWDRAADIVADAGMVIVSVPIHVTEQVIGKLPPLPKDCILVDLASVKNGPLQAMLVAHDGPVLGLHPMFGPDSGSLAKQVVVWCDGRKPEAYQWFLEQIQVWGARLHRISAVEHDQNMAFIQALRHFATFAYGLHLAEENVQLEQLLALSSPIYRLELAMVGRLFAQDPQLYADIIMSSERNLALIKRYYKRFGEAIELLEQGDKQAFIDSFRKVEHWFGDYAQRFQSESRVLLRQANDNRQ,27.0,1.4313637641589874,s^(-1),wildtype,SABIO, +train_WT_idx001624,train,kcat,esmc,5,WT,1624,1.1.1.27,Plasmodium vivax,3-acetylpyridine-adenine dinucleotide,O=C(O)[C@@H]1CC(O)=NC(O)=N1,MTENNRLSVKLPGLDLKNPIIPASGCFGFGEEYAKYYDLNKLGSIMVKATTLHPRFGNPTPRVAETASGMLNAIGLQNPGLEVIMAEKLPWLNENFPDLPIIANVAGSEEDDYVAVCAKIGDAPNVKVIELNISCPNVKHGGQAFGTDPDVAAALVKACKAVSKVPLYVKLSPNVTDIVPIAKAVEAAGADGLTMINTLMGVRFDLKTRKPVLANITGGLSGPAIKPVALKLIHQVAQVVDIPIIGMGGVESAQDVLEMYMAGASAVAVGTANFADPFVCPKIIEKLPEVMDQYGIDSLENLIQEVKNSKK,49.3,1.69284691927723,s^(-1),wildtype,SABIO, +train_WT_idx001625,train,kcat,esmc,5,WT,1625,1.1.1.27,Plasmodium vivax,3-acetylpyridine-adenine dinucleotide,O=C(O)[C@@H]1CC(O)=NC(O)=N1,MPKLQEMMTIVSQREVASNIFEMVLKGELVEEMDLPGQFLHLAVPNASMLLRRPISISSWDKVAKTCTILYRIGDETSGTYEISKLQSGAKIDVMGPLGNGFPVDEVVSTDKILIVGGGIGVPPLYELAKQLEEKNCQMTILLGFASEKVKILEKEFAELKNVSLKIATDDGSYGTKGHVGMLMEEIDFEVDALYTCGAPAMLKAVAKKYEQLERLYISMESRMACGIGACYACVEHDKEDENHALKVCEDGPVFLGKQLLL,49.3,1.69284691927723,s^(-1),wildtype,SABIO, +train_WT_idx001626,train,kcat,esmc,5,WT,1626,1.1.1.27,Geobacillus stearothermophilus,pyruvate,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MTENNRLSVKLPGLDLKNPIIPASGCFGFGEEYAKYYDLNKLGSIMVKATTLHPRFGNPTPRVAETASGMLNAIGLQNPGLEVIMAEKLPWLNENFPDLPIIANVAGSEEDDYVAVCAKIGDAPNVKVIELNISCPNVKHGGQAFGTDPDVAAALVKACKAVSKVPLYVKLSPNVTDIVPIAKAVEAAGADGLTMINTLMGVRFDLKTRKPVLANITGGLSGPAIKPVALKLIHQVAQVVDIPIIGMGGVESAQDVLEMYMAGASAVAVGTANFADPFVCPKIIEKLPEVMDQYGIDSLENLIQEVKNSKK,18.7,1.271841606536499,s^(-1),wildtype,SABIO, +train_WT_idx001628,train,kcat,esmc,5,WT,1628,1.1.1.27,Geobacillus stearothermophilus,pyruvate,OC1C=CC=CC1O,MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEATKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAVEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY,0.04833333,-1.315753282436032,s^(-1),wildtype,SABIO, +train_WT_idx001629,train,kcat,esmc,5,WT,1629,1.1.1.27,Geobacillus stearothermophilus,pyruvate,O[C@@H]1C=CC=C[C@H]1O,MALRWGIVSAGLISSDFTTMLRMLPRSEHQVVAVAARDLSRAKEFAKKHDIPKAYGSYEELAKDPDVEVAYIGTQHPQHKAAVLLCLTAGKAVLCEKPMGVNAAEVREMVAEARSRGLFFMEAIWTRFFPAVEALRSVLAQGTLGDLRVVRAEFGKNLTHVHRATDWAQAGGGLLDLGIYCLQFISMVFGGQKPEKISAVGRRHETGVDDTVTVILQYPGGVHGSFTCSISAQLSNTVSVSGTKGMAQLLDPCWSPTELVVKGEHKEFPLPPAPGKEFNFTNGMGMSYEAKHVRECLQKGLKESPVIPLVESELLADILEEVRKAIGITFPQDKH,0.5525,-0.2576677176428517,s^(-1),wildtype,SABIO, +train_WT_idx001630,train,kcat,esmc,5,WT,1630,1.1.1.27,Geobacillus stearothermophilus,nadh,O[C@@H]1C=CC=C[C@H]1O,MALRWGIVSVGLISSDFTAVLQTLPRSEHQVVAVAARDLSRAKEFAQKHDIPKAYGSYEELAKDPNVEVAYVGTQHPQHKAAVMLCLAAGKAVLCEKPMGVNAAEVREMVTEARSRGLFLMEAIWTRFFPASEALRSVLAQGTLGDLRVARAEFGKNLTHVPRAVDWAQAGGALLDLGIYCVQFISMVFGGQKPEKISVMGRRHETGVDDTVTVLLQYPGEVHGSFTCSITAQLSNTASVSGTKGMAQLLNPCWCPTELVVKGEHKEFLLPPVPKNCNFDNGAGMSYEAKHVRECLRKGLKESPVIPLVESELLADILEEVRRAIGVTFPQDKH,14.0,1.146128035678238,s^(-1),wildtype,SABIO, +train_WT_idx001631,train,kcat,esmc,5,WT,1631,1.1.1.27,Geobacillus stearothermophilus,nadh,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MALRWGIVSVGLISSDFTAVLQTLPRSEHQVVAVAARDLSRAKEFAQKHDIPKAYGSYEELAKDPNVEVAYVGTQHPQHKAAVMLCLAAGKAVLCEKPMGVNAAEVREMVTEARSRGLFLMEAIWTRFFPASEALRSVLAQGTLGDLRVARAEFGKNLTHVPRAVDWAQAGGALLDLGIYCVQFISMVFGGQKPEKISVMGRRHETGVDDTVTVLLQYPGEVHGSFTCSITAQLSNTASVSGTKGMAQLLNPCWCPTELVVKGEHKEFLLPPVPKNCNFDNGAGMSYEAKHVRECLRKGLKESPVIPLVESELLADILEEVRRAIGVTFPQDKH,31.4,1.4969296480732148,s^(-1),wildtype,SABIO, +train_WT_idx001632,train,kcat,esmc,5,WT,1632,1.1.1.27,Geobacillus stearothermophilus,nadh,O=C(CO)CO,MALRWGIVSVGLISSDFTAVLQTLPRSEHQVVAVAARDLSRAKEFAQKHDIPKAYGSYEELAKDPNVEVAYVGTQHPQHKAAVMLCLAAGKAVLCEKPMGVNAAEVREMVTEARSRGLFLMEAIWTRFFPASEALRSVLAQGTLGDLRVARAEFGKNLTHVPRAVDWAQAGGALLDLGIYCVQFISMVFGGQKPEKISVMGRRHETGVDDTVTVLLQYPGEVHGSFTCSITAQLSNTASVSGTKGMAQLLNPCWCPTELVVKGEHKEFLLPPVPKNCNFDNGAGMSYEAKHVRECLRKGLKESPVIPLVESELLADILEEVRRAIGVTFPQDKH,5.5,0.7403626894942439,s^(-1),wildtype,SABIO, +train_WT_idx001633,train,kcat,esmc,5,WT,1633,1.1.1.27,Geobacillus stearothermophilus,nadh,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@@H]1O,MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAHVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY,0.4166667,-0.3802112069680489,s^(-1),wildtype,SABIO, +train_WT_idx001634,train,kcat,esmc,5,WT,1634,1.1.1.27,Geobacillus stearothermophilus,nadh,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MNLSTANHHIPLNDGNSIPIIGLGTYSDPRPVPGKTFIAVKTAIDEGYRHIDGAYVYRNEHEVGEAIREKVAEGKVKREEIFYCGKLWSTDHDPEMVRPALERTLQTLKLDYIDLYIIEMPMAFKPGEEFYPKDENGRVIYHKSNLCATWEALEACKDAGLVKSLGVSNFNRRQLEVILNKPGLKYKPVTNQVECHPYFTQTKLLEVSASSMTSFIVAYSPLGTCRNPLWVNVSSPPLLKDELLTSLGKKYNKTQAQIVLRFDIQRGLVVIPKSTTPERIKENFQIFDFSLTKEEMKDIEALNKNVRFVEMLMWSDHPEYPFHDEY,0.0375,-1.4259687322722812,s^(-1),wildtype,SABIO, +train_WT_idx001635,train,kcat,esmc,5,WT,1635,1.1.1.27,Geobacillus stearothermophilus,nadh,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,MNLSTANHHIPLNDGNSIPIIGLGTYSDPRPVPGKTFIAVKTAIDEGYRHIDGAYVYRNEHEVGEAIREKVAEGKVKREEIFYCGKLWSTDHDPEMVRPALERTLQTLKLDYIDLYIIEMPMAFKPGEEFYPKDENGRVIYHKSNLCATWEALEACKDAGLVKSLGVSNFNRRQLEVILNKPGLKYKPVTNQVECHPYFTQTKLLEVSASSMTSFIVAYSPLGTCRNPLWVNVSSPPLLKDELLTSLGKKYNKTQAQIVLRFDIQRGLVVIPKSTTPERIKENFQIFDFSLTKEEMKDIEALNKNVRFVEMLMWSDHPEYPFHDEY,0.03366667,-1.4727998379375684,s^(-1),wildtype,SABIO, +train_WT_idx001637,train,kcat,esmc,5,WT,1637,1.1.1.27,Geobacillus stearothermophilus,nadh,CCCCCCCCC/C=C\C(=O)SCCN=C(O)CCN=C(O)[C@@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MLNLENKTYVIMGIANKRSIAFGVAKVLDQLGAKLVFTYRKERSRKELEKLLEQLNQPEAHLYQIDVQSDEEVINGFEQIGKDVGNIDGVYHSIAFANMEDLRGRFSETSREGFLLAQDISSYSLTIVAHEAKKLMPEGGSIVATTYLGGEFAVQNYNVMGVAKASLEANVKYLALDLGPDNIRVNAISASPIRTLSAKGVGGFNTILKEIEERAPLKRNVDQVEVGKTAAYLLSDLSSGVTGENIHVDSGFHAIK,0.3,-0.5228787452803376,s^(-1),wildtype,SABIO, +train_WT_idx001638,train,kcat,esmc,5,WT,1638,1.1.1.27,Geobacillus stearothermophilus,nadh,CCCCCC(=O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O,MIIQRVVLNSRPGKNGNPVAENFRVEEFSLPDALNEGQVQVRTLYLSVDPYMRCKMNEDTGTDYLAPWQLAQVADGGGIGVVEESKHQKLTKGDFVTSFYWPWQTKAILDGNGLEKVDPQLVDGHLSYFLGAIGMPGLTSLIGVQEKGHISAGSNQTMVVSGAAGACGSLAGQIGHLLGCSRVVGICGTQEKCLFLTSELGFDAAVNYKTGNVAEQLREACPGGVDVYFDNVGGDISNAVISQMNENSHIILCGQISQYSNDVPYPPPLPPAVEAIRKERNITRERFTVLNYKDKFEPGILQLSQWFKEGKLKVKETMAKGLENMGVAFQSMMTGGNVGKQIVCISEDSSL,0.19,-0.721246399047171,s^(-1),wildtype,SABIO, +train_WT_idx001639,train,kcat,esmc,5,WT,1639,1.1.1.27,Geobacillus stearothermophilus,nadh,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MIIQRVVLNSRPGKNGNPVAENFRVEEFSLPDALNEGQVQVRTLYLSVDPYMRCKMNEDTGTDYLAPWQLAQVADGGGIGVVEESKHQKLTKGDFVTSFYWPWQTKAILDGNGLEKVDPQLVDGHLSYFLGAIGMPGLTSLIGVQEKGHISAGSNQTMVVSGAAGACGSLAGQIGHLLGCSRVVGICGTQEKCLFLTSELGFDAAVNYKTGNVAEQLREACPGGVDVYFDNVGGDISNAVISQMNENSHIILCGQISQYSNDVPYPPPLPPAVEAIRKERNITRERFTVLNYKDKFEPGILQLSQWFKEGKLKVKETMAKGLENMGVAFQSMMTGGNVGKQIVCISEDSSL,0.2466667,-0.6078894763002467,s^(-1),wildtype,SABIO, +train_WT_idx001640,train,kcat,esmc,5,WT,1640,1.1.1.27,Geobacillus stearothermophilus,nadh,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MTSNERILQPFTLPNGTELKNRLLMAPMTTCTGYFDGTVTSELVEYYRARAGSIGTIIVECCFIDDYGLAFPGAIGIDNDEKIAGLAKIAEAIKAQGSKAILQIYHGGRMVDPQLIGGRQPVAPSAIAAPREGAAMPRALSGEEVEGMIAKFGDGVRRAILAGFDGVEIHGANTYLIQQFYSPNSNQRDDEWGGSRDNRARFPLAVLDITHKMARQYADDAFIIGYRFSPEEMEVPGIRFDDTMYLLEKLAARGVDYLHFSVGATLRPSIVDTSDPTPLIEKYCAMRSETLAQVPVMGVGGVVNVADAELGLDHGYDLIAVGRACIAYPDWAARIAAGEELELFIDSTQREALHIPEPLWRFSLVEAMIRDMSMGDAKFKPGMFVETVQDDANELVINVSLENDHIADIELAASPVQTVEFTTSFEEIRERILTANTPHVDAISGATSQSEAVKKAVAKAMLKSSKALAAEEGGNDAAPKSYDVVVVGSGGAGLAAAIQAHDEGASVLIVEKMPTIGGNTIKASAGMNAAETRFQRVKGIQDSKELFYQETLKGGHNKNNPQLLRRFVENAPQAIEWLADRGIMLNDITTTGGMSIDRTHRPRDGSAVGGYLISGLVRNITKRGIDVLLDTSVEEILMSGDEVSGVRLVNDEKEVIEVQTKSIVVATGGFSANSAMVVKYRPDLDGFVTTNHKGATGSGIALLERIGAGTVDMGEIQIHPTVEQQTSYLISESIRGGGAILVNQQGNRFFNEMETRDKVSAAIIALPEHYAYIVFDEHVRAKNKAADEYIAKGFVTSASSPRELAEKLGMDYHAFLATLECYNGAVEKQHDEQFGRTTALRAPINEGPFHAIRIAPGVHHTMGGVTINTDGEVLNVDQQPIRGAYAAGEVVGGIHGGNRIGGNAVADIIIFGTLAGHQAAKRARG,10.0,1.0,s^(-1),wildtype,SABIO, +train_WT_idx001641,train,kcat,esmc,5,WT,1641,1.1.1.27,Geobacillus stearothermophilus,nadh,CCCCCC(O)/C=C/C=O,MTATNKQVILKDYVSGFPTESDFDFTTTTVELRVPEGTNSVLVKNLYLSCDPYMRIRMGKPDPSTAALAQAYTPGQPIQGYGVSRIIESGHPDYKKGDLLWGIVAWEEYSVITPMTHAHFKIQHTDVPLSYYTGLLGMPGMTAYAGFYEVCSPKEGETVYVSAASGAVGQLVGQLAKMMGCYVVGSAGSKEKVDLLKTKFGFDDAFNYKEESDLTAALKRCFPNGIDIYFENVGGKMLDAVLVNMNMHGRIAVCGMISQYNLENQEGVHNLSNIIYKRIRIQGFVVSDFYDKYSKFLEFVLPHIREGKITYVEDVADGLEKAPEALVGLFHGKNVGKQVVVVARE,0.16,-0.7958800173440752,s^(-1),wildtype,SABIO, +train_WT_idx001643,train,kcat,esmc,5,WT,1643,1.1.1.27,Geobacillus stearothermophilus,nadh,N[C@@H](CC1(C(=O)O)C=CC(O)C=C1)C(=O)[O-],MAETLITKPPLSLSFTSLSSMLPSLSLSTANRHLSVTDTIPLPNSNSNATPPLRIAIIGFGNYGQFLAETLISQGHILFAHSRSDHSSAARRLGVSYFTDLHDLCERHPDVVLLCTSILSIENILKTLPFQRLRRNTLFVDVLSVKEFAKTLLLQYLPEDFDILCTHPMFGPQSVSSNHGWRGLRFVYDKVRIGEERLRVSRCESFLEIFVREGCEMVEMSVTDHDKFAAESQFITHTLGRLLGMLKLISTPINTKGYEALLDLAENICGDSFDLYYGLFVYNNNSLEVLERIDLAFEALRKELFSRLHGVVRKQSFEGEAKKVHVFPNCGENDASLDMMRSEDVVVKYEYNSQVSGSVNDGSRLKIGIVGFGNFGQFLGKTMVKQGHTVLAYSRSDYTDEAAKLGVSYFSDLDDLFEEHPEVIILCTSILSTEKVLESLPFQRLKRSTLFVDVLSVKEFPRNLFLQTLPQDFDILCTHPMFGPESGKNGWNNLAFVFDKVRIGMDDRRKSRCNSFLDIFAREGCRMVEMSCAEHDWHAAGSQFITHTVGRLLEKLSLESTPIDTKGYETLLKLVENTAGDSFDLYYGLFLYNPNAMEQLERFHVAFESLKTQLFGRLHSQHSHELAKSSSPKTTKLLTS,84.2,1.9253120914996495,s^(-1),wildtype,SABIO, +train_WT_idx001644,train,kcat,esmc,5,WT,1644,1.1.1.27,Geobacillus stearothermophilus,nadh,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MAETLITKPPLSLSFTSLSSMLPSLSLSTANRHLSVTDTIPLPNSNSNATPPLRIAIIGFGNYGQFLAETLISQGHILFAHSRSDHSSAARRLGVSYFTDLHDLCERHPDVVLLCTSILSIENILKTLPFQRLRRNTLFVDVLSVKEFAKTLLLQYLPEDFDILCTHPMFGPQSVSSNHGWRGLRFVYDKVRIGEERLRVSRCESFLEIFVREGCEMVEMSVTDHDKFAAESQFITHTLGRLLGMLKLISTPINTKGYEALLDLAENICGDSFDLYYGLFVYNNNSLEVLERIDLAFEALRKELFSRLHGVVRKQSFEGEAKKVHVFPNCGENDASLDMMRSEDVVVKYEYNSQVSGSVNDGSRLKIGIVGFGNFGQFLGKTMVKQGHTVLAYSRSDYTDEAAKLGVSYFSDLDDLFEEHPEVIILCTSILSTEKVLESLPFQRLKRSTLFVDVLSVKEFPRNLFLQTLPQDFDILCTHPMFGPESGKNGWNNLAFVFDKVRIGMDDRRKSRCNSFLDIFAREGCRMVEMSCAEHDWHAAGSQFITHTVGRLLEKLSLESTPIDTKGYETLLKLVENTAGDSFDLYYGLFLYNPNAMEQLERFHVAFESLKTQLFGRLHSQHSHELAKSSSPKTTKLLTS,84.2,1.9253120914996495,s^(-1),wildtype,SABIO, +train_WT_idx001647,train,kcat,esmc,5,WT,1647,1.1.1.27,Anas platyrhynchos,nadh,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MNKISQRLLFLFLHFYTIVCFIQNNTQKTFHNVLHNEQIRGKEKAFYRKEKRENIFIGNKMKHLNNMNNTHNNNHYMEKEEQDASNIYKIKEENKNEDICFIAGIGDTNGYGWGIAKELSKRNVKIIFGIWPPVYNIFMKNYKNGKFDNDMIIDKDKKMNILDMLPFDASFDTANDIDEETKNNKRYNMLQNYTIEDVANLIHQKYGKINMLVHSLANAKEVQKDLLNTSRKGYLDALSKSSYSLISLCKYFVNIMKPQSSIISLTYHASQKVVPGYGGGMSSAKAALESDTRVLAYHLGRNYNIRINTISAGPLKSRAATAINKLNNTYENNTNQNKNRNSHDVHNIMNNSGEKEEKKNSASQNYTFIDYAIEYSEKYAPLRQKLLSTDIGSVASFLLSRESRAITGQTIYVDNGLNIMFLPDDIYRNENE,1.62,0.20951501454263097,s^(-1),wildtype,SABIO, +train_WT_idx001648,train,kcat,esmc,5,WT,1648,1.1.1.27,Squalus acanthias,nadh,C/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MGFLSGKRILVTGVASKLSIAYGIAQAMHREGAELAFTYQNDKLKGRVEEFAAQLGSDIVLQCDVAEDASIDTMFAELGKVWPKFDGFVHSIGFAPGDQLDGDYVNAVTREGFKIAHDISSYSFVAMAKACRSMLNPGSALLTLSYLGAERAIPNYNVMGLAKASLEANVRYMANAMGPEGVRVNAISAGPIRTLAASGIKDFRKMLAHCEAVTPIRRTVTIEDVGNSAAFLCSDLSAGISGEVVHVDGGFSIAAMNELELK,0.23,-0.6382721639824072,s^(-1),wildtype,SABIO, +train_WT_idx001649,train,kcat,esmc,5,WT,1649,1.1.1.27,Gallus gallus,pyruvate,C=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MRIYVCVKQVPDTSGKVAVNPDGTLNRASMAAIINPDDMSAIEQALKLKDETGCQVTALTMGPPPAEGMLREIIAMGADDGVLISAREFGGSDTFATSQIISAAIHKLGLSNEDMIFCGRQAIDGDTAQVGPQIAEKLSIPQVTYGAGIKKSGDLVLVKRMLEDGYMMIEVETPCLITCIQDKAVKPRYMTLNGIMECYSKPLLVLDYEALKDEPLIELDTIGLKGSPTNIFKSFTPPQKGVGVMLQGTDKEKVEDLVDKLMQKHVI,4.5,0.6532125137753437,s^(-1),wildtype,SABIO, +train_WT_idx001650,train,kcat,esmc,5,WT,1650,1.1.1.27,Bos taurus,pyruvate,C=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MAFNSADINSFRDIWVFCEQREGKLINTDFELISEGRKLADERGSKLVGILLGHEVEEIAKELGGYGADKVIVCDHPELKFYTTDAYAKVLCDVVMEEKPEVILIGATNIGRDLGPRCAARLHTGLTADCTHLDIDMNKYVDFLSTSSTLDISSMTFPMEDTNLKMTRPAFGGHLMATIICPRFRPCMSTVRPGVMKKAEFSQEMAQACQVVTRHVNLSDEDLKTKVINIVKETKKIVDLIGAEIIVSVGRGISKDVQGGIALAEKLADAFGNGVVGGSRAVIDSGWLPADHQVGQTGKTVHPKVYVALGISGAIQHKAGMQDSELIIAVNKDETAPIFDCADYGITGDLFKIVPMMIDAIKEGKNA,4.5,0.6532125137753437,s^(-1),wildtype,SABIO, +train_WT_idx001651,train,kcat,esmc,5,WT,1651,1.1.1.27,Geobacillus stearothermophilus,2-oxoglutarate,C=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MFLLKIKKERMKRMDFSLTREQEMLKKLARQFAEIELEPVAEEIDREHVFPAENFKKMAEIGLTGIGIPKEFGGSGGGTLEKVIAVSEFGKKCMASASILSIHLIAPQAIYKYGTKEQKETYLPRLTKGGELGAFALTEPNAGSDAGAVKTTAILDSQTNEYVLNGTKCFISGGGRAGVLVIFALTEPKKGLKGMSAIIVEKGTPGFSIGKVESKMGIAGSETAELIFEDCRVPAANLLGKEGKGFKIAMEALDGARIGVGAQAIGIAEGAIDLSVKYVHERIQFGKPIANLQGIQWYIADMATKTAAARALVEFAAYLEDAGKPFTKESAMCKLNASENARFVTNLALQIHGGYGYMKDYPLERMYRDAKITEIYEGTSEIHKVVIAREVMKR,4.5,0.6532125137753437,s^(-1),wildtype,SABIO, +train_WT_idx001652,train,kcat,esmc,5,WT,1652,1.1.1.27,Geobacillus stearothermophilus,2-oxoadipate,CCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MRIYVCVKQVPDTSGKVAVNPDGTLNRASMAAIINPDDMSAIEQALKLKDETGCQVTALTMGPPPAEGMLREIIAMGADDGVLISAREFGGSDTFATSQIISAAIHKLGLSNEDMIFCGRQAIDGDTAQVGPQIAEKLSIPQVTYGAGIKKSGDLVLVKRMLEDGYMMIEVETPCLITCIQDKAVKPRYMTLNGIMECYSKPLLVLDYEALKDEPLIELDTIGLKGSPTNIFKSFTPPQKGVGVMLQGTDKEKVEDLVDKLMQKHVI,2.0,0.3010299956639812,s^(-1),wildtype,SABIO, +train_WT_idx001653,train,kcat,esmc,5,WT,1653,1.1.1.27,Homo sapiens,pyruvate,CCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MAFNSADINSFRDIWVFCEQREGKLINTDFELISEGRKLADERGSKLVGILLGHEVEEIAKELGGYGADKVIVCDHPELKFYTTDAYAKVLCDVVMEEKPEVILIGATNIGRDLGPRCAARLHTGLTADCTHLDIDMNKYVDFLSTSSTLDISSMTFPMEDTNLKMTRPAFGGHLMATIICPRFRPCMSTVRPGVMKKAEFSQEMAQACQVVTRHVNLSDEDLKTKVINIVKETKKIVDLIGAEIIVSVGRGISKDVQGGIALAEKLADAFGNGVVGGSRAVIDSGWLPADHQVGQTGKTVHPKVYVALGISGAIQHKAGMQDSELIIAVNKDETAPIFDCADYGITGDLFKIVPMMIDAIKEGKNA,2.0,0.3010299956639812,s^(-1),wildtype,SABIO, +train_WT_idx001654,train,kcat,esmc,5,WT,1654,1.1.1.27,Homo sapiens,pyruvate,CCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MFLLKIKKERMKRMDFSLTREQEMLKKLARQFAEIELEPVAEEIDREHVFPAENFKKMAEIGLTGIGIPKEFGGSGGGTLEKVIAVSEFGKKCMASASILSIHLIAPQAIYKYGTKEQKETYLPRLTKGGELGAFALTEPNAGSDAGAVKTTAILDSQTNEYVLNGTKCFISGGGRAGVLVIFALTEPKKGLKGMSAIIVEKGTPGFSIGKVESKMGIAGSETAELIFEDCRVPAANLLGKEGKGFKIAMEALDGARIGVGAQAIGIAEGAIDLSVKYVHERIQFGKPIANLQGIQWYIADMATKTAAARALVEFAAYLEDAGKPFTKESAMCKLNASENARFVTNLALQIHGGYGYMKDYPLERMYRDAKITEIYEGTSEIHKVVIAREVMKR,2.0,0.3010299956639812,s^(-1),wildtype,SABIO, +train_WT_idx001656,train,kcat,esmc,5,WT,1656,1.1.1.27,Enterococcus faecalis,co2+,[Fe+3].c1cc[cH-]c1.c1cc[cH-]c1,MAFNSADINSFRDIWVFCEQREGKLINTDFELISEGRKLADERGSKLVGILLGHEVEEIAKELGGYGADKVIVCDHPELKFYTTDAYAKVLCDVVMEEKPEVILIGATNIGRDLGPRCAARLHTGLTADCTHLDIDMNKYVDFLSTSSTLDISSMTFPMEDTNLKMTRPAFGGHLMATIICPRFRPCMSTVRPGVMKKAEFSQEMAQACQVVTRHVNLSDEDLKTKVINIVKETKKIVDLIGAEIIVSVGRGISKDVQGGIALAEKLADAFGNGVVGGSRAVIDSGWLPADHQVGQTGKTVHPKVYVALGISGAIQHKAGMQDSELIIAVNKDETAPIFDCADYGITGDLFKIVPMMIDAIKEGKNA,3.5,0.5440680443502757,s^(-1),wildtype,SABIO, +train_WT_idx001659,train,kcat,esmc,5,WT,1659,1.1.1.27,Toxoplasma gondii,pyruvate,C=C(O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)[C@@H]1N=C(C)O)C(=O)O,MNHSLKPWNTFGIDHNAQHIVCAEDEQQLLNAWQYATAEGQPVLILGEGSNVLFLEDYRGTVIINRIKGIEIHDEPDAWYLHVGAGENWHRLVKYTLQEGMPGLENLALIPGCVGSSPIQNIGAYGVELQRVCAYVDSVELATGKQVRLTAKECRFGYRDSIFKHEYQDRFAIVAVGLRLPKEWQPVLTYGDLTRLDPTTVTPQQVFNAVCHMRTTKLPDPKVNGNAGSFFKNPVVSAETAKALLSQFPTAPNYPQADGSVKLAAGWLIDQCQLKGMQIGGAAVHRQQALVLINEDNAKSEDVVQLAHHVRQKVGEKFNVWLEPEVRFIGASGEVSAVETIS,62.0,1.792391689498254,s^(-1),wildtype,SABIO, +train_WT_idx001660,train,kcat,esmc,5,WT,1660,1.1.1.27,Toxoplasma gondii,pyruvate,[Rb+],MNHSLKPWNTFGIDHNAQHIVCAEDEQQLLNAWQYATAEGQPVLILGEGSNVLFLEDYRGTVIINRIKGIEIHDEPDAWYLHVGAGENWHRLVKYTLQEGMPGLENLALIPGCVGSSPIQNIGAYGVELQRVCAYVDSVELATGKQVRLTAKECRFGYRDSIFKHEYQDRFAIVAVGLRLPKEWQPVLTYGDLTRLDPTTVTPQQVFNAVCHMRTTKLPDPKVNGNAGSFFKNPVVSAETAKALLSQFPTAPNYPQADGSVKLAAGWLIDQCQLKGMQIGGAAVHRQQALVLINEDNAKSEDVVQLAHHVRQKVGEKFNVWLEPEVRFIGASGEVSAVETIS,26.0,1.414973347970818,s^(-1),wildtype,SABIO, +train_WT_idx001661,train,kcat,esmc,5,WT,1661,1.1.1.27,Toxoplasma gondii,pyruvate,[Na+],MNHSLKPWNTFGIDHNAQHIVCAEDEQQLLNAWQYATAEGQPVLILGEGSNVLFLEDYRGTVIINRIKGIEIHDEPDAWYLHVGAGENWHRLVKYTLQEGMPGLENLALIPGCVGSSPIQNIGAYGVELQRVCAYVDSVELATGKQVRLTAKECRFGYRDSIFKHEYQDRFAIVAVGLRLPKEWQPVLTYGDLTRLDPTTVTPQQVFNAVCHMRTTKLPDPKVNGNAGSFFKNPVVSAETAKALLSQFPTAPNYPQADGSVKLAAGWLIDQCQLKGMQIGGAAVHRQQALVLINEDNAKSEDVVQLAHHVRQKVGEKFNVWLEPEVRFIGASGEVSAVETIS,4.0,0.6020599913279624,s^(-1),wildtype,SABIO, +train_WT_idx001662,train,kcat,esmc,5,WT,1662,1.1.1.27,Toxoplasma gondii,pyruvate,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MNHSLKPWNTFGIDHNAQHIVCAEDEQQLLNAWQYATAEGQPVLILGEGSNVLFLEDYRGTVIINRIKGIEIHDEPDAWYLHVGAGENWHRLVKYTLQEGMPGLENLALIPGCVGSSPIQNIGAYGVELQRVCAYVDSVELATGKQVRLTAKECRFGYRDSIFKHEYQDRFAIVAVGLRLPKEWQPVLTYGDLTRLDPTTVTPQQVFNAVCHMRTTKLPDPKVNGNAGSFFKNPVVSAETAKALLSQFPTAPNYPQADGSVKLAAGWLIDQCQLKGMQIGGAAVHRQQALVLINEDNAKSEDVVQLAHHVRQKVGEKFNVWLEPEVRFIGASGEVSAVETIS,36.0,1.5563025007672873,s^(-1),wildtype,SABIO, +train_WT_idx001663,train,kcat,esmc,5,WT,1663,1.1.1.27,Toxoplasma gondii,pyruvate,O=C1O[C@H]([C@@H](O)CO)[C@H](O)[C@@H]1O,MLRSLLLRRSVGHSLGTLSPSSSTIRSSFSPHRTLCTTGQTLTPPPPPPPRPPPPPPATASEAQFRKYAGYAALAIFSGVATYFSFPFPENAKHKKAQIFRYAPLPEDLHTVSNWSGTHEVQTRNFNQPENLADLEALVKESHEKKLRIRPVGSGLSPNGIGLSRSGMVNLALMDKVLEVDKEKKRVTVQAGIRVQQLVDAIKDYGLTLQNFASIREQQIGGIIQVGAHGTGARLPPIDEQVISMKLVTPAKGTIELSREKDPELFHLARCGLGGLGVVAEVTLQCVARHELVEHTYVSNLQEIKKNHKKLLSANKHVKYLYIPYTDTVVVVTCNPVSKWSGPPKDKPKYTTDEAVQHVRDLYRESIVKYRVQDSGKKSPDSSEPDIQELSFTELRDKLLALDPLNDVHVAKVNQAEAEFWKKSEGYRVGWSDEILGFDCGGQQWVSESCFPAGTLANPSMKDLEYIEELKKLIEKEAIPAPAPIEQRWTARSKSPISPAFSTSEDDIFSWVGIIMYLPTADPRQRKDITDEFFHYRHLTQKQLWDQFSAYEHWAKIEIPKDKEELEALQARIRKRFPVDAYNKARRELDPNRILSNNMVEKLFPVSTTA,4.0,0.6020599913279624,s^(-1),wildtype,SABIO, +train_WT_idx001664,train,kcat,esmc,5,WT,1664,1.1.1.27,Toxoplasma gondii,pyruvate,O=C1O[C@H]([C@@H](O)CO)[C@@H](O)[C@@H]1O,MLRSLLLRRSVGHSLGTLSPSSSTIRSSFSPHRTLCTTGQTLTPPPPPPPRPPPPPPATASEAQFRKYAGYAALAIFSGVATYFSFPFPENAKHKKAQIFRYAPLPEDLHTVSNWSGTHEVQTRNFNQPENLADLEALVKESHEKKLRIRPVGSGLSPNGIGLSRSGMVNLALMDKVLEVDKEKKRVTVQAGIRVQQLVDAIKDYGLTLQNFASIREQQIGGIIQVGAHGTGARLPPIDEQVISMKLVTPAKGTIELSREKDPELFHLARCGLGGLGVVAEVTLQCVARHELVEHTYVSNLQEIKKNHKKLLSANKHVKYLYIPYTDTVVVVTCNPVSKWSGPPKDKPKYTTDEAVQHVRDLYRESIVKYRVQDSGKKSPDSSEPDIQELSFTELRDKLLALDPLNDVHVAKVNQAEAEFWKKSEGYRVGWSDEILGFDCGGQQWVSESCFPAGTLANPSMKDLEYIEELKKLIEKEAIPAPAPIEQRWTARSKSPISPAFSTSEDDIFSWVGIIMYLPTADPRQRKDITDEFFHYRHLTQKQLWDQFSAYEHWAKIEIPKDKEELEALQARIRKRFPVDAYNKARRELDPNRILSNNMVEKLFPVSTTA,142.5,2.153814864344529,s^(-1),wildtype,SABIO, +train_WT_idx001666,train,kcat,esmc,5,WT,1666,1.1.1.27,Toxoplasma gondii,pyruvate,C=Cc1c2[nH]c(c1C)Cc1[nH]c(c(CCC(=O)O)c1C)Cc1[nH]c(c(C)c1CCC(=O)O)Cc1[nH]c(c(C)c1C=C)C2,MHHMPRTTGMNVAVVGGGISGLAVAHHLRSRGTDAVLLESSARLGGAVGTHALAGYLVEQGPNSFLDREPATRALAAALNLEGRIRAADPAAKRRYVYTRGRLRSVPASPPAFLASDILPLGARLRVAGELFSRRAPEGVDESLAAFGRRHLGHRATQVLLDAVQTGIYAGDVEQLSVAATFPMLVKMEREHRSLILGAIRAQKAQRQAALPAGTAPKLSGALSTFDGGLQVLIDALAASLGDAAHVGARVEGLAREDGGWRLIIEEHGRRAELSVAQVVLAAPAHATAKLLRPLDDALAALVAGIAYAPIAVVHLGFDAGTLPAPDGFGFLVPAEEQRRMLGAIHASTTFPFRAEGGRVLYSCMVGGARQPGLVEQDEDALAALAREELKALAGVTARPSFTRVFRWPLGIPQYNLGHLERVAAIDAALQRLPGLHLIGNAYKGVGLNDCIRNAAQLADALVAGNTSHAP,0.403333335,-0.3943358826086071,s^(-1),wildtype,SABIO, +train_WT_idx001667,train,kcat,esmc,5,WT,1667,1.1.1.27,Toxoplasma gondii,pyruvate,C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4\N=C(O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)N=C1O,MTDWSRRRFLQTGAALGIAGTLPQTTTEVSAASPTLEKFVQPLPIPSVREPDGQRDGADAYEIAVTEFTQQLHPDLPETTVWGFDGSYPGPTIEADAGSPVHVRFDNSGLPSEHLFPVDDRLGGTTAENHPGYDGPVPEVRTVTHFHGLELDPANDGQSDMWTSPGGVEGPRFDSAWQELPMEQGRTTSTYHDHTLGITRLNAYAGLLGLYSITTDAERELGLPSGDYDIPLLLQDKEFNDDGSLHYPEEFVSAFLGDTAVVNGAVWPYVEVEPRRYRFRILNGANHRSFDLQLESESGSGVPTMYQFAPGHGFLESVVPIGPNGDLDSLLLTPFERGELVVDFSDHAGETLTLANGADMGPELTDLVEFRVSDPSTPPEDASADPTSLSLPTPASYDESDARVTREMTLGTEVRNGLITHTLNGHVFGDEDAPVYPQLGATEIWELQNESGGRHPIHLHLVTFRVIGRGPDGTQPPDPNELGPKDTVRVDPGERVRILVTFEGYTGQFPWHCHMLEHEDNKMMIPFVVENPVADYANEENVVDATGLTDAVGDWRNETLETEVLLEVIDQWRSGDEVA,29.0,1.462397997898956,s^(-1),wildtype,SABIO, +train_WT_idx001668,train,kcat,esmc,5,WT,1668,1.1.1.27,Toxoplasma gondii,nadh,O=C([O-])/C=C/C(=O)[O-],MKKMNLAVCIATLMGTAGLMGTAVAADNLAEFHVQNQECDSCHTPDGELSNDSLTYENTQCVSCHGTLAEVAETTKHEHYNAHASHFPGEVACTSCHSAHEKSMVYCDSCHSFDFNMPYAKKWLRDEPTIAELAKDKSERQAALASAPHDTVDVVVVGSGGAGFSAAISATDSGAKVILIEKEPVIGGNAKLAAGGMNAAWTDQQKAKKITDSPELMFEDTMKGGQNINDPALVKVLSSHSKDSVDWMTAMGADLTDVGMMGGASVNRAHRPTGGAGVGAHVVQVLYDNAVKRNIDLRMNTRGIEVLKDDKGTVKGILVKGMYKGYYWVKADAVILATGGFAKNNERVAKLDPSLKGFISTNQPGAVGDGLDVAENAGGALKDMQYIQAHPTLSVKGGVMVTEAVRGNGAILVNREGKRFVNEITTRDKASAAILAQTGKSAYLIFDDSVRKSLSKIDKYIGLGVAPTADSLVKLGKMEGIDGKALTETVARYNSLVSSGKDTDFERPNLPRALNEGNYYAIEVTPGVHHTMGGVMIDTKAEVMNAKKQVIPGLYGAGEVTGGVHGANRLGGNAISDIITFGRLAGEEAAKYSKKN,658.0,2.8182258936139557,s^(-1),wildtype,SABIO, +train_WT_idx001669,train,kcat,esmc,5,WT,1669,1.1.1.27,Toxoplasma gondii,nadh,O=C([O-])CCC(=O)[O-],MKKMNLAVCIATLMGTAGLMGTAVAADNLAEFHVQNQECDSCHTPDGELSNDSLTYENTQCVSCHGTLAEVAETTKHEHYNAHASHFPGEVACTSCHSAHEKSMVYCDSCHSFDFNMPYAKKWLRDEPTIAELAKDKSERQAALASAPHDTVDVVVVGSGGAGFSAAISATDSGAKVILIEKEPVIGGNAKLAAGGMNAAWTDQQKAKKITDSPELMFEDTMKGGQNINDPALVKVLSSHSKDSVDWMTAMGADLTDVGMMGGASVNRAHRPTGGAGVGAHVVQVLYDNAVKRNIDLRMNTRGIEVLKDDKGTVKGILVKGMYKGYYWVKADAVILATGGFAKNNERVAKLDPSLKGFISTNQPGAVGDGLDVAENAGGALKDMQYIQAHPTLSVKGGVMVTEAVRGNGAILVNREGKRFVNEITTRDKASAAILAQTGKSAYLIFDDSVRKSLSKIDKYIGLGVAPTADSLVKLGKMEGIDGKALTETVARYNSLVSSGKDTDFERPNLPRALNEGNYYAIEVTPGVHHTMGGVMIDTKAEVMNAKKQVIPGLYGAGEVTGGVHGANRLGGNAISDIITFGRLAGEEAAKYSKKN,0.6,-0.22184874961635637,s^(-1),wildtype,SABIO, +train_WT_idx001670,train,kcat,esmc,5,WT,1670,1.1.1.27,Toxoplasma gondii,nadh,O=C([O-])CCC(=O)[O-],MQTFQADLAIVGAGGAGLRAAIAAAQANPNAKIALISKVYPMRSHTVAAEGGSAAVAQDHDSFEYHFHDTVAGGDWLCEQDVVDYFVHHCPTEMTQLELWGCPWSRRPDGSVNVRRFGGMKIERTWFAADKTGFHMLHTLFQTSLQFPQIQRFDEHFVLDILVDDGHVRGLVAMNMMEGTLVQIRANAVVMATGGAGRVYRYNTNGGIVTGDGMGMALSHGVPLRDMEFVQYHPTGLPGSGILMTEGCRGEGGILVNKNGYRYLQDYGMGPETPLGEPKNKYMELGPRDKVSQAFWHEWRKGNTISTPRGDVVYLDLRHLGEKKLHERLPFICELAKAYVGVDPVKEPIPVRPTAHYTMGGIETDQNCETRIKGLFAVGECSSVGLHGANRLGSNSLAELVVFGRLAGEQATERAATAGNGNEAAIEAQAAGVEQRLKDLVNQDGGENWAKIRDEMGLAMEEGCGIYRTPELMQKTIDKLAELQERFKRVRITDTSSVFNTDLLYTIELGHGLNVAECMAHSAMARKESRGAHQRLDEGCTERDDVNFLKHTLAFRDADGTTRLEYSDVKITTLPPAKRVYGGEADAADKAEAANKKEKANG,514.5,2.7113853790984517,s^(-1),wildtype,SABIO, +train_WT_idx001671,train,kcat,esmc,5,WT,1671,1.1.1.27,Toxoplasma gondii,nadh,O=C([O-])/C=C/C(=O)[O-],ADNLAEFHVQNQECDSCHTPDGELSNDSLTYENTQCVSCHGTLEEVAETTKHEHYNAHASHFPGEVACTSCHSAHEKSMVYCDSCHSFDFNMPYAKKWQRDEPTIAELAKDKSERQAALASAPHDTVDVVVVGSGGAGFSAAISATDSGAKVILIEKEPVIGGNAKLAAGGMNAAWTDQQKAKKITDSPELMFEDTMKGGQNINDPALVKVLSSHSKDSVDWMTAMGADLTDVGMMGGASVNRAHRPTGGAGVGAHVVQVLYDNAVKRNIDLRMNTRGIEVLKDDKGTVKGILVKGMYKGYYWVKADAVILATGGFAKNNERVAKLDPSLKGFISTNQPGAVGDGLDVAENAGGALKDMQYIQAHPTLSVKGGVMVTEAVRGNGAILVNREGKRFVNEITTRDKASAAILAQTGKSAYLIFDDSVRKSLSKIDKYIGLGVAPTADSLVKLGKMEGIDGKALTETVARYNSLVSSGKDTDFERPNLPRALNEGNYYAIEVTPGVHHTMGGVMIDTKAEVMNAKKQVIPGLYGAGEVTGGVHGANRLGGNAISDIITFGRLAGEEAAKYSKKN,658.0,2.8182258936139557,s^(-1),wildtype,SABIO, +train_WT_idx001673,train,kcat,esmc,5,WT,1673,1.1.1.27,Toxoplasma gondii,nad+,O=C([O-])/C=C/C(=O)[O-],MLRGSTSVCRSLELVTQAARYASAATAAAPTGKRIKTFEIYRFNPEEPGAKPKLQKFDVDLDKCGTMVLDALIKIKNEVDPTLTFRRSCREGICGSCAMNIAGENTLACICNIDQNTSKTTKIYPLPHMFVIKDLVPDMNLFYAQYASIQPWLQKKTKINLGEKQQYQSIKEQEKLDGLYECILCACCSASCPSYWWNADKYLGPAVLMQAYRWIIDSRDDSAAERLARMQDGFSAFKCHTIMNCTKTCPKHLNPARAIGEIKMLLTKMKTKPAPLPTPANF,100.0,2.0,s^(-1),wildtype,SABIO, +train_WT_idx001674,train,kcat,esmc,5,WT,1674,1.1.1.27,Toxoplasma gondii,3-hydroxypyruvate,O=C([O-])/C=C/C(=O)[O-],MLNAARGLAIRLSTRRALSYSGPCCAAKTSNIAEYKVVDHAFDAVVVGAGGAGLRAAMGLSEGGLKTAVITKLFPTRSHTVAAQGGVNAALGNMNPDDWRWHFYDTVKGSDWLGDQDAIHYMTREAVRAVIELENYGMPFSRTADGKIYQRAFGGQSNDFGRGGQAHRTCCVADRTGHSMLHTLYGSSLQYNCQYFIEFFALDLIMDKGACVGVVAMDLEDGTIHRFRSKNTVLATGGYGRAFFSCTSAHTCTGDGTALATRAGIGNSDMEFVQFHPTGIYGAGCLITEGSRGEGGFLVNSKGERFMERYAPNAKDLASRDVVSRAMTVEIMEGRGVGPEKDHIYLQLHHLPVEQLLTRLPGISETAKIFAGVDVAKEPIPVIPTVHYNMGGVPTNYMGQVLKYTRAKGDQLVPGLYAAGEAAAHSVHGANRLGANSLLDLVIFGRACALSILKNTKPGETPPDLPANAGEASIANLDKMRHANGDIPTAELRLQMQKTMQKHAAVFRRGDILAEGVEKMKGLYKDLKHLKTTDRGLVWNSDLIETLELQNLMLNAMQTIVAAENRKESRGAHARDDFPNRIDEYDYSKPLEGQVKKPIDQHWRKHSIIYQEPETGKVTLDYRPVIDKTLDKSETDWVPPKVRSY,100.0,2.0,s^(-1),wildtype,SABIO, +train_WT_idx001675,train,kcat,esmc,5,WT,1675,1.1.1.27,Toxoplasma gondii,2-oxobutyrate,O=C([O-])/C=C/C(=O)[O-],MLSAVRRAIPLSARILRTSLIQRCAGATSAAVTGAAPPQFDPIAAEKGFKPLHSHGTLFKIERYFAAAMVPLIPAAYFIHGREMDLCLALALTLHVHWGVWGVVNDYGRPFVLGDTLAAAVRVGAYIFTACLLAGLLYFNEHDVGLTRAFEMVWEL,100.0,2.0,s^(-1),wildtype,SABIO, +train_WT_idx001676,train,kcat,esmc,5,WT,1676,1.1.1.27,Toxoplasma gondii,phenylpyruvate,O=C(O)[C@@H]1CC(O)=NC(O)=N1,MISKLKPQFMFLPKKHILSYCRKDVLNLFEQKFYYTSKRKESNNMKNESLLRLINYNRYYNKIDSNNYYNGGKILSNDRQYIYSPLCEYKKKINDISSYVSVPFKINIRNLGTSNFVNNKKDVLDNDYIYENIKKEKSKHKKIIFLLFVSLFGLYGFFESYNPEFFLYDIFLKFCLKYIDGEICHDLFLLLGKYNILPYDTSNDSIYACTNIKHLDFINPFGVAAGFDKNGVCIDSILKLGFSFIEIGTITPRGQTGNAKPRIFRDVESRSIINSCGFNNMGCDKVTENLILFRKRQEEDKLLSKHIVGVSIGKNKDTVNIVDDLKYCINKIGRYADYIAINVSSPNTPGLRDNQEAGKLKNIILSVKEEIDNLEKNNIMNDESTYNEDNKIVEKKNNFNKNNSHMMKDAKDNFLWFNTTKKKPLVFVKLAPDLNQEQKKEIADVLLETNIDGMIISNTTTQINDIKSFENKKGGVSGAKLKDISTKFICEMYNYTNKQIPIIASGGIFSGLDALEKIEAGASVCQLYSCLVFNGMKSAVQIKRELNHLLYQRGYYNLKEAIGRKHSKS,7.8,0.8920946026904804,s^(-1),wildtype,SABIO, +train_WT_idx001677,train,kcat,esmc,5,WT,1677,1.1.1.27,Toxoplasma gondii,phenylpyruvate,O=C(O)[C@@H]1CC(O)=NC(O)=N1,MFRPSIKFKQSTLSIIARRLKSSAQHQPLRSSFVPSPIVFVAGLAVAAVGGYYCLDSRSAIHEYVLCPLIRTFTDAESGHKLGIFFMKYGLSPRLLDDGKNDQSDVLGVQVFGHKLKNPIGLAAGLDKDGEAIESLFNCGFSYVEIGSITPEPQPGNPQPRFFRLPKDDAVINRYGFNSSGHFNVLATLKLRFNKLLNKFGTSHSSEQHPFSNAFQQGKLLGINLGKNKFGDEVNDYVKGVERLGPYADVLVINVSSPNTPGLRDLQSEAKLTNLLTTVVKERNVLGKNLLGNKPPVLVKVAPDLTEPEIESIANSAKEAKVDGIIISNTTIQRPVDRLLTTDKQLINQAGGLSGKPLKPLSLKALRTLRKYTKDSDLVLIGCGGISNGKDALEFGKAGATFIELYTAFAYKGPGLVGKIRDELAEELRKEGKTWEQIIGSDDK,2.1,0.3222192947339193,s^(-1),wildtype,SABIO, +train_WT_idx001678,train,kcat,esmc,5,WT,1678,1.1.1.27,Toxoplasma gondii,l-lactate,CC1=CC(=O)c2ccccc2C1=O,MDISVEFSGHKLANVLMNASGIHCMTIKEMDELAASQAGAFVAKTATPNPRQGNEEPRYFDTPLGSINSMGLPNLGIDYYLDYQIARQKEFPEELRFLSVSGMNYEENIAILKKVQESEYTGVTEFNLSCPNLPGKPQIAYDFELTEKLLTEVFQFFTKPLGVKLPPFFDIAHFDAMAEILNKFPLVYVNSINSIGNGLYIDSDKEEVVIKPKGGFGGLGGEYVKPTALANVRAFAQRLKPEIKIIGTGGITCGKDVFEHLLCGATLVQVGTQLHQEGPQVFERLAKELQEIMAAKGYESIEEFRGKLKEM,55.0,1.7403626894942439,s^(-1),wildtype,SABIO, +train_WT_idx001679,train,kcat,esmc,5,WT,1679,1.1.1.27,Toxoplasma gondii,l-lactate,O=C(O)c1cc([O-])nc(O)n1,MDISVEFSGHKLANVLMNASGIHCMTIKEMDELAASQAGAFVAKTATPNPRQGNEEPRYFDTPLGSINSMGLPNLGIDYYLDYQIARQKEFPEELRFLSVSGMNYEENIAILKKVQESEYTGVTEFNLSCPNLPGKPQIAYDFELTEKLLTEVFQFFTKPLGVKLPPFFDIAHFDAMAEILNKFPLVYVNSINSIGNGLYIDSDKEEVVIKPKGGFGGLGGEYVKPTALANVRAFAQRLKPEIKIIGTGGITCGKDVFEHLLCGATLVQVGTQLHQEGPQVFERLAKELQEIMAAKGYESIEEFRGKLKEM,55.0,1.7403626894942439,s^(-1),wildtype,SABIO, +train_WT_idx001680,train,kcat,esmc,5,WT,1680,1.1.1.27,Toxoplasma gondii,l-lactate,O=C(O)[C@@H]1CC(O)=NC(O)=N1,MAWRQLKKRAQDAMVILGGGGLLFASYLTATGDEHFYAELLMPSLQRLLDPETAHRLAVRFTSLGLLPRTTFQDSDMLEVRVLGHKFRNPVGIAAGFDKHGEAVDGLYKMGFGFVEIGSVTPEPQEGNPRPRVFRLPEDQAIINRYGFNSHGLSVVEHRLRARQQTQARLTEDGLPLGINLGKNKTSVDAASDYAEGVRVLGPLADYLVVNVSSPNTAGLRSLQGKAELRRLLTKVLQERDALKVAHKPAVLVKIAPDLTAQDKEDIASVVRELGIDGLIVTNSTVSRPASLQGALRSEPGGLSGKPLRDLSTQTIREMYALTQGRVPIVGVGGVSSGQDALEKIRAGASLVQLYTALTYRGPPVVGGVKRELEALLKEQGFARVTDAIGADHRR,44.2,1.6454222693490919,s^(-1),wildtype,SABIO, +train_WT_idx001681,train,kcat,esmc,5,WT,1681,1.1.1.27,Toxoplasma gondii,l-lactate,O=C(O)[C@@H]1CC(O)=NC(O)=N1,MHSRPLPTLGRHAARSVLNSPNFFIGNRAYPLKSSVGAKAILYTAGILGGAFAGYYLFNARSAIHEYLLCPILRLATPDAENGHRAGIFCLKWGLAPKLLFDEDDEVLHVNVFGTKMTNPIGCAAGLDKDAEAIDGIMQGGFGYMEIGSVTPLPQPGNPKPRFFRLPQDDAVINRYGFNSSGHDAVYSNLSKRVTSFLKSYFAKDNEIDKLSLYKNKLLAINLGKNKTGDEVKDYLKGVEKFQSHADVLVINVSSPNTPGLRDLQNESKLTDLLSQIVQKRNSLIQNGNVLGAKTHKPPVLVKIAPDLTEPELESIAVAAKKSKVDGIIVSNTTIQRPDSLVTRDEALKSQTGGLSGKPLKPFALKALKTVYKYTKDSELVLVGCGGISSGQDAIEFAKAGATFVQLYTSYAYKGPGLIAHIKDEVTEELKKEGKTWNQIIGEDSK,2.5,0.3979400086720376,s^(-1),wildtype,SABIO, +train_WT_idx001682,train,kcat,esmc,5,WT,1682,1.1.1.27,Toxoplasma gondii,3-acetylpyridine-adenine dinucleotide,O=C(O)[C@@H]1CC(O)=NC(O)=N1,MYQRSLFRGVAQGLKRSSVRFQSTSSGSSNGNFFLRHWKLLSVIGSFTAGVAIYDMSDVRSFIHGRIEMPLFHAFTTPEFSHRVAILAASWGITPKDRVADDPSLAVEVWGKKFCNPIGLAAGFDKQADAISGLLNFGFSYLEIGSVTPKPQPGNPKPRYFRLKPDLSVINRYGFNSIGHDAILAKIQKRVRKYIAKTSPQLLKQFDANPASCTDPAVLGVPRSLIPNKFLGINLGKNKNGNEIEDYVEGVRTFGNFADILVINVSSPNTPGLRNLQKKSALSTLLTAVVSERNKLNSPHPPVLVKIAPDLNEEELTDIADVLKKCKIDGVIVGNTTVQRPKTLKSTSHVEETGGLSGPPLKPIALNTLRTLRKHLSSDIPIIGCGGISSGKDAIEYARAGATMVQVYTALGYDGPVIAHKIKQEILAELKGKRWVDIIGKEE,1.0,0.0,s^(-1),wildtype,SABIO, +train_WT_idx001683,train,kcat,esmc,5,WT,1683,1.1.1.27,Plasmodium berghei,nadh,CC1=CC(=O)c2ccccc2C1=O,MKTLILFSTRDGQTREIASYLASELKELGIQADVANVHRIEEPQWENYDRVVIGASIRYGHYHSAFQEFVKKHATRLNSMPSAFYSVNLVARKPEKRTPQTNSYARKFLMNSQWRPDRCAVIAGALRYPRYRWYDRFMIKLIMKMSGGETDTRKEVVYTDWEQVANFAREIAHLTDKPTLK,0.2811667,-0.5510361163073274,s^(-1),wildtype,SABIO, +train_WT_idx001684,train,kcat,esmc,5,WT,1684,1.1.1.27,Plasmodium falciparum,3-hydroxypyruvate,CCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MAATLLARACGLVRGAPWPWGWRRLHTVYQSVELPETHQMLRQTCRDFAEKELFPIAAQVDKEHRFPAAQVKKMGELGLMAMNVPEELSGAGLDYLAYSIAMEEISRGCASTGVIMSVNNSLYLGPILKFGTKEQKQQWVAPFTSGDKIGCFALSEPGNGSDAGAAATTARADGDSWVLSGTKAWITNAWEASAVVVFASTDRSLHNKGISAFLVPMPTPGLTLGKKEDKLGIRASSTANLIFEDRRIPKDSLLGEPGLGFKIAMQTLDTGRIGIASQALGIAQAALDCAVTYAENRSAFGAPLTKLQAIQFKLADMALALESARLLTWRAAMLKDNKKPFTKEAAMAKLAASEAATAITHQAMQILGGMGYVKEMPAERHYRDARITEIYEGTSEIQRLVVAGHLLKSYRS,1.35,0.13033376849500614,s^(-1),wildtype,SABIO, +train_WT_idx001685,train,kcat,esmc,5,WT,1685,1.1.1.27,Homo sapiens,pyruvate,COS(=O)(=O)[O-].C[n+]1c2ccccc2nc2ccccc21,MAAALLARAGGSLGRALRARDWRRLHTVYQSVELPETHQMLRQTCRDFAEKELVPIAAQLDKEHLFPTSQVKKMGELGLLAMDVPEELSGAGLDYLAYSIALEEISRGCASTGVIMSVNNSLYLGPILKFGSSQQKQQWITPFTNGDKIGCFALSEPGNGSDAGAASTTAREEGDSWVLNGTKAWITNSWEASATVVFASTDRSRQNKGISAFLVPMPTPGLTLGKKEDKLGIRASSTANLIFEDCRIPKENLLGEPGMGFKIAMQTLDMGRIGIASQALGIAQASLDCAVKYAENRHAFGAPLTKLQNIQFKLADMALALESARLLTWRAAMLKDNKKPFTKESAMAKLAASEAATAISHQAIQILGGMGYVTEMPAERYYRDARITEIYEGTSEIQRLVIAGHLLRSYRS,28.3,1.4517864355242902,s^(-1),wildtype,SABIO, +train_WT_idx001686,train,kcat,esmc,5,WT,1686,1.1.1.27,Homo sapiens,nad+,Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C,MAAALLARAGGSLGRALRARDWRRLHTVYQSVELPETHQMLRQTCRDFAEKELVPIAAQLDKEHLFPTSQVKKMGELGLLAMDVPEELSGAGLDYLAYSIALEEISRGCASTGVIMSVNNSLYLGPILKFGSSQQKQQWITPFTNGDKIGCFALSEPGNGSDAGAASTTAREEGDSWVLNGTKAWITNSWEASATVVFASTDRSRQNKGISAFLVPMPTPGLTLGKKEDKLGIRASSTANLIFEDCRIPKENLLGEPGMGFKIAMQTLDMGRIGIASQALGIAQASLDCAVKYAENRHAFGAPLTKLQNIQFKLADMALALESARLLTWRAAMLKDNKKPFTKESAMAKLAASEAATAISHQAIQILGGMGYVTEMPAERYYRDARITEIYEGTSEIQRLVIAGHLLRSYRS,25.9,1.413299764081252,s^(-1),wildtype,SABIO, +train_WT_idx001687,train,kcat,esmc,5,WT,1687,1.1.1.27,Homo sapiens,3-hydroxypyruvate,CCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MAAALLARASGPARRALCPRAWRQLHTIYQSVELPETHQMLLQTCRDFAEKELFPIAAQVDKEHLFPAAQVKKMGGLGLLAMDVPEELGGAGLDYLAYAIAMEEISRGCASTGVIMSVNNSLYLGPILKFGSKEQKQAWVTPFTSGDKIGCFALSEPGNGSDAGAASTTARAEGDSWVLNGTKAWITNAWEASAAVVFASTDRALQNKGISAFLVPMPTPGLTLGKKEDKLGIRGSSTANLIFEDCRIPKDSILGEPGMGFKIAMQTLDMGRIGIASQALGIAQTALDCAVNYAENRMAFGAPLTKLQVIQFKLADMALALESARLLTWRAAMLKDNKKPFIKEAAMAKLAASEAATAISHQAIQILGGMGYVTEMPAERHYRDARITEIYEGTSEIQRLVIAGHLLRSYRS,20.7,1.3159703454569178,s^(-1),wildtype,SABIO, +train_WT_idx001688,train,kcat,esmc,5,WT,1688,1.1.1.27,Homo sapiens,2-oxobutyrate,CCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MAAALLARASGPARRALCPRAWRQLHTIYQSVELPETHQMLLQTCRDFAEKELFPIAAQVDKEHLFPAAQVKKMGGLGLLAMDVPEELGGAGLDYLAYAIAMEEISRGCASTGVIMSVNNSLYLGPILKFGSKEQKQAWVTPFTSGDKIGCFALSEPGNGSDAGAASTTARAEGDSWVLNGTKAWITNAWEASAAVVFASTDRALQNKGISAFLVPMPTPGLTLGKKEDKLGIRGSSTANLIFEDCRIPKDSILGEPGMGFKIAMQTLDMGRIGIASQALGIAQTALDCAVNYAENRMAFGAPLTKLQVIQFKLADMALALESARLLTWRAAMLKDNKKPFIKEAAMAKLAASEAATAISHQAIQILGGMGYVTEMPAERHYRDARITEIYEGTSEIQRLVIAGHLLRSYRS,40.0,1.6020599913279625,s^(-1),wildtype,SABIO, +train_WT_idx001690,train,kcat,esmc,5,WT,1690,1.1.1.27,Homo sapiens,l-lactate,Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C,MAEMATATRLLGWRVASWRLRPPLAGFVSQRAHSLLPVDDAINGLSEEQRQLRQTMAKFLQEHLAPKAQEIDRSNEFKNLREFWKQLGNLGVLGITAPVQYGGSGLGYLEHVLVMEEISRASGAVGLSYGAHSNLCINQLVRNGNEAQKEKYLPKLISGEYIGALAMSEPNAGSDVVSMKLKAEKKGNHYILNGNKFWITNGPDADVLIVYAKTDLAAVPASRGITAFIVEKGMPGFSTSKKLDKLGMRGSNTCELIFEDCKIPAANILGHENKGVYVLMSGLDLERLVLAGGPLGLMQAVLDHTIPYLHVREAFGQKIGHFQLMQGKMADMYTRLMACRQYVYNVAKACDEGHCTAKDCAGVILYSAECATQVALDGIQCFGGNGYINDFPMGRFLRDAKLYEIGAGTSEVRRLVIGRAFNADFH,2.2,0.3424226808222063,s^(-1),wildtype,SABIO, +train_WT_idx001691,train,kcat,esmc,5,WT,1691,1.1.1.27,Homo sapiens,nadh,CCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MAEMATATRLLGWRVASWRLRPPLAGFVSQRAHSLLPVDDAINGLSEEQRQLRQTMAKFLQEHLAPKAQEIDRSNEFKNLREFWKQLGNLGVLGITAPVQYGGSGLGYLEHVLVMEEISRASGAVGLSYGAHSNLCINQLVRNGNEAQKEKYLPKLISGEYIGALAMSEPNAGSDVVSMKLKAEKKGNHYILNGNKFWITNGPDADVLIVYAKTDLAAVPASRGITAFIVEKGMPGFSTSKKLDKLGMRGSNTCELIFEDCKIPAANILGHENKGVYVLMSGLDLERLVLAGGPLGLMQAVLDHTIPYLHVREAFGQKIGHFQLMQGKMADMYTRLMACRQYVYNVAKACDEGHCTAKDCAGVILYSAECATQVALDGIQCFGGNGYINDFPMGRFLRDAKLYEIGAGTSEVRRLVIGRAFNADFH,3.3,0.5185139398778875,s^(-1),wildtype,SABIO, +train_WT_idx001693,train,kcat,esmc,5,WT,1693,1.1.1.28,Leuconostoc mesenteroides,phenylpyruvate,COS(=O)(=O)[O-].C[n+]1c2ccccc2nc2ccccc21,MAEMATATRLLGWRVASWRLRPPLAGFVSQRAHSLLPVDDAINGLSEEQRQLRQTMAKFLQEHLAPKAQEIDRSNEFKNLREFWKQLGNLGVLGITAPVQYGGSGLGYLEHVLVMEEISRASGAVGLSYGAHSNLCINQLVRNGNEAQKEKYLPKLISGEYIGALAMSEPNAGSDVVSMKLKAEKKGNHYILNGNKFWITNGPDADVLIVYAKTDLAAVPASRGITAFIVEKGMPGFSTSKKLDKLGMRGSNTCELIFEDCKIPAANILGHENKGVYVLMSGLDLERLVLAGGPLGLMQAVLDHTIPYLHVREAFGQKIGHFQLMQGKMADMYTRLMACRQYVYNVAKACDEGHCTAKDCAGVILYSAECATQVALDGIQCFGGNGYINDFPMGRFLRDAKLYEIGAGTSEVRRLVIGRAFNADFH,8.9,0.9493900066449128,s^(-1),wildtype,SABIO, +train_WT_idx001694,train,kcat,esmc,5,WT,1694,1.1.1.28,Lactobacillus plantarum,d-lactate,CC(C)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MHKLFVARSVKSALFRIKNHQKPQFAAFSTSLLFDDTQKQFKESVAQFAQENIAPHAEKIDRTNYFPQDVNLWKLMGNFNLLGITVPEEYGGLGLGYLYHCIAMEEISRASGSVGLSYGAHTNLCINQLVRNGTHEQKQKYLPKLISGEHVGALAMSEPNAGSDVVSMKCKADRVEGGYVLNGNKMWCTNGPTAQTLVVYAKTDVTAGSKGITAFIIEKGMTGFSTAQKLDKLGMRGSDTCELVFENCFVPEENVLGQVGRGVYVLMSGLDLERLVLASGPVGIMQACLDVVLPYVKQREQFGRPIGEFQFVQGKVADMYTSMQSSRSYLYSVARECDSGTINTKDCAGVILSAAERATQVALQAIQCLGGNGYVNEYPTGRFLRDAKLYEIGAGTSEIRRMIIGRELFKEQ,0.98,-0.00877392430750515,s^(-1),wildtype,SABIO, +train_WT_idx001695,train,kcat,esmc,5,WT,1695,1.1.1.28,Lactobacillus delbrueckii subsp. bulgaricus,pyruvate,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CCCC(=O)O,MALRGVSVRLLSRGPGLHVLRTWVSSAAQTEKGGRTQSQLAKSSRPEFDWQDPLVLEEQLTTDEILIRDTFRTYCQERLMPRILLANRNEVFHREIISEMGELGVLGPTIKGYGCAGVSSVAYGLLARELERVDSGYRSAMSVQSSLVMHPIYAYGSEEQRQKYLPQLAKGELLGCFGLTEPNSGSDPSSMETRAHYNSSNKSYTLNGTKTWITNSPMADLFVVWARCEDGCIRGFLLEKGMRGLSAPRIQGKFSLRASATGMIIMDGVEVPEENVLPGASSLGGPFGCLNNARYGIAWGVLGASEFCLHTARQYALDRMQFGVPLARNQLIQKKLADMLTEITLGLHACLQLGRLKDQDKAAPEMVSLLKRNNCGKALDIARQARDMLGGNGISDEYHVIRHAMNLEAVNTYEGTHDIHALILGRAITGIQAFTASK,11.1,1.0453229787866574,s^(-1),wildtype,SABIO, +train_WT_idx001696,train,kcat,esmc,5,WT,1696,1.1.1.28,Lactobacillus delbrueckii subsp. bulgaricus,3-bromopyruvate,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CCCC(=O)O,KGGKTQGRSAKSSRPEFDWRDPLVLEEQLTADEILIRDTFRTYCQEHLMPRIVLANRNEVFHREIISEMGELGVLGPTIKGYGCAGVSSVAYGLLARELERVDSGYRSAMSVQSSLVMHPIYAYGSEEQQQQKYLPRLAKGELLGCFGLTEPNHGSDPGSMETRALHNPSNRSYTLNGAKTWITNSPVADLFVVWARCEDNCIRGFLLEKGMRGLSAPKIEGKFSLRASATGMIIMDDVEVPEENVLPKASSLAVPFGCLNNARYGISWGVLGAAEFCLHTARQYTLDRIQFGVPLAKNQLIQRKLADMLTEITLGLHACLQLGRLKDQDKVTPEMVSLLKRNNCGKALDIARQARDMLGGNGISDEYHVIRHAMNLEAVNTYEGTHDIHALILGRAITGIQAFTTDK,14.33333,1.1563470998611955,s^(-1),wildtype,SABIO, +train_WT_idx001698,train,kcat,esmc,5,WT,1698,1.1.1.28,Lactobacillus delbrueckii subsp. bulgaricus,3-bromopyruvate,CCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MAAGFGRCCRVLRSISRFHWRSQHTKANRQREPGLGFSFEFTEQQKEFQATARKFAREEIIPVAAEYDKTGEYPVPLIRRAWELGLMNTHIPENCGGLGLGTFDACLISEELAYGCTGVQTAIEGNSLGQMPIIIAGNDQQKKKYLGRMTEEPLMCAYCVTEPGAGSDVAGIKTKAEKKGDEYIINGQKMWITNGGKANWYFLLARSDPDPKAPANKAFTGFIVEADTPGIQIGRKELNMGQRCSDTRGIVFEDVKVPKENVLIGDGAGFKVAMGAFDKTRPVVAAGAVGLAQRALDEATKYALERKTFGKLLVEHQAISFMLAEMAMKVELARMSYQRAAWEVDSGRRNTYYASIAKAFAGDIANQLATDAVQILGGNGFNTEYPVEKLMRDAKIYQIYEGTSQIQRLIVAREHIDKYKN,19.2,1.2833012287035497,s^(-1),wildtype,SABIO, +train_WT_idx001699,train,kcat,esmc,5,WT,1699,1.1.1.28,Lactobacillus delbrueckii subsp. bulgaricus,3-bromopyruvate,[Fe+3].c1cc[cH-]c1.c1cc[cH-]c1,MAAGFGRCCRVLRSISRFHWRSQHTKANRQREPGLGFSFEFTEQQKEFQATARKFAREEIIPVAAEYDKTGEYPVPLIRRAWELGLMNTHIPENCGGLGLGTFDACLISEELAYGCTGVQTAIEGNSLGQMPIIIAGNDQQKKKYLGRMTEEPLMCAYCVTEPGAGSDVAGIKTKAEKKGDEYIINGQKMWITNGGKANWYFLLARSDPDPKAPANKAFTGFIVEADTPGIQIGRKELNMGQRCSDTRGIVFEDVKVPKENVLIGDGAGFKVAMGAFDKTRPVVAAGAVGLAQRALDEATKYALERKTFGKLLVEHQAISFMLAEMAMKVELARMSYQRAAWEVDSGRRNTYYASIAKAFAGDIANQLATDAVQILGGNGFNTEYPVEKLMRDAKIYQIYEGTSQIQRLIVAREHIDKYKN,13.6,1.1335389083702174,s^(-1),wildtype,SABIO, +train_WT_idx001700,train,kcat,esmc,5,WT,1700,1.1.1.28,Lactobacillus delbrueckii subsp. bulgaricus,nadh,[Fe+3].c1cc[cH-]c1.c1cc[cH-]c1,MAAMFRRSCRVLRSLSHFGWRSQHTKAVPQCEPGSGFSFELTEQQKEFQATARKFAREEIIPVAAEYDRTGEYPVPLLKRAWELGLMNTHIPESFGGLGLGIIDSCLITEELAYGCTGVQTAIEANTLGQVPLIIGGNYQQQKKYLGRMTEEPLMCAYCVTEPGAGSDVAGIKTKAEKKGDEYIINGQKMWITNGGKANWYFLLARSDPDPKAPASKAFTGFIVEADTPGVQIGRKEINMGQRCSDTRGIVFEDVRVPKENVLTGEGAGFKIAMGTFDKTRPPVAAGAVGLAQRALDEATKYALERKTFGKLLAEHQGISFLLADMAMKVELARLSYQRAAWEIDSGRRNTYYASIAKAYAADIANQLATDAVQVFGGNGFNTEYPVEKLMRDAKIYQIYEGTAQIQRIIIAREHIGRYKN,20.6,1.3138672203691535,s^(-1),wildtype,SABIO, +train_WT_idx001701,train,kcat,esmc,5,WT,1701,1.1.1.28,Lactobacillus delbrueckii subsp. bulgaricus,nadh,O=O,MAAMFRRSCRVLRSLSHFGWRSQHTKAVPQCEPGSGFSFELTEQQKEFQATARKFAREEIIPVAAEYDRTGEYPVPLLKRAWELGLMNTHIPESFGGLGLGIIDSCLITEELAYGCTGVQTAIEANTLGQVPLIIGGNYQQQKKYLGRMTEEPLMCAYCVTEPGAGSDVAGIKTKAEKKGDEYIINGQKMWITNGGKANWYFLLARSDPDPKAPASKAFTGFIVEADTPGVQIGRKEINMGQRCSDTRGIVFEDVRVPKENVLTGEGAGFKIAMGTFDKTRPPVAAGAVGLAQRALDEATKYALERKTFGKLLAEHQGISFLLADMAMKVELARLSYQRAAWEIDSGRRNTYYASIAKAYAADIANQLATDAVQVFGGNGFNTEYPVEKLMRDAKIYQIYEGTAQIQRIIIAREHIGRYKN,0.016,-1.7958800173440752,s^(-1),wildtype,SABIO, +train_WT_idx001703,train,kcat,esmc,5,WT,1703,1.1.1.28,Lactobacillus delbrueckii subsp. bulgaricus,nadh,CCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MAAALRRGYKVLRSVSHFECRAQHTKPSLKQEPGLGFSFELTEQQKEFQTIARKFAREEIIPVAPDYDKSGEYPFPLIKRAWELGLINTHIPESCGGLGLGTFDACLITEELAYGCTGVQTAIEANSLGQMPVIIAGNDQQKKKYLGRMTEQPMMCAYCVTEPSAGSDVAGIKTKAEKKGDEYVINGQKMWITNGGKANWYFVLTRSNPDPKVPASKAFTGFIVEADTPGIHIGKKELNMGQRCSDTRGITFEDVRVPKENVLIGEGAGFKIAMGAFDRTRPTVAAGAVGLAQRALDEATKYALDRKTFGKLLVEHQGVSFLLAEMAMKVELARLSYQRAAWEVDSGRRNTYFASIAKAFAGDIANQLATDAVQIFGGYGFNTEYPVEKLMRDAKIYQIYEGTAQIQRLIIAREHIEKYKN,15.2,1.1818435879447726,s^(-1),wildtype,SABIO, +train_WT_idx001706,train,kcat,esmc,5,WT,1706,1.1.1.28,Lactobacillus plantarum,2-oxobutyrate,Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C,MAAALRRGYKVLRSVSHFECRAQHTKPSLKQEPGLGFSFELTEQQKEFQTIARKFAREEIIPVAPDYDKSGEYPFPLIKRAWELGLINTHIPESCGGLGLGTFDACLITEELAYGCTGVQTAIEANSLGQMPVIIAGNDQQKKKYLGRMTEQPMMCAYCVTEPSAGSDVAGIKTKAEKKGDEYVINGQKMWITNGGKANWYFVLTRSNPDPKVPASKAFTGFIVEADTPGIHIGKKELNMGQRCSDTRGITFEDVRVPKENVLIGEGAGFKIAMGAFDRTRPTVAAGAVGLAQRALDEATKYALDRKTFGKLLVEHQGVSFLLAEMAMKVELARLSYQRAAWEVDSGRRNTYFASIAKAFAGDIANQLATDAVQIFGGYGFNTEYPVEKLMRDAKIYQIYEGTAQIQRLIIAREHIEKYKN,3.8,0.5797835966168101,s^(-1),wildtype,SABIO, +train_WT_idx001708,train,kcat,esmc,5,WT,1708,1.1.1.28,Lactobacillus helveticus,3-bromopyruvate,CCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MAAALRRGYKVLRSVSHFECRAQHTKPSLKQEPGLGFSFELTEQQKEFQTIARKFAREEIIPVAPDYDKSGEYPFPLIKRAWELGLINTHIPESCGGLGLGTFDACLITEELAYGCTGVQTAIEANSLGQMPVIIAGNDQQKKKYLGRMTEQPMMCAYCVTEPSAGSDVAGIKTKAEKKGDEYVINGQKMWITNGGKANWYFVLTRSNPDPKVPASKAFTGFIVEADTPGIHIGKKELNMGQRCSDTRGITFEDVRVPKENVLIGEGAGFKIAMGAFDRTRPTVAAGAVGLAQRALDEATKYALDRKTFGKLLVEHQGVSFLLAEMAMKVELARLSYQRAAWEVDSGRRNTYFASIAKAFAGDIANQLATDAVQIFGGYGFNTEYPVEKLMRDAKIYQIYEGTAQIQRLIIAREHIEKYKN,25.2,1.4014005407815442,s^(-1),wildtype,SABIO, +train_WT_idx001709,train,kcat,esmc,5,WT,1709,1.1.1.28,Lactobacillus helveticus,2-oxobutyrate,Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C,MAAGFGRCCRVLRSISRFHWRSQHTKANRQREPGLGFSFEFTEQQKEFQATARKFAREEIIPVAAEYDKTGEYPVPLIRRAWELGLMNTHIPENCGGLGLGTFDACLISEELAYGCTGVQTAIEGNSLGQMPIIIAGNDQQKKKYLGRMTEEPLMCAYCVTEPGAGSDVAGIKTKAEKKGDEYIINGQKMWITNGGKANWYFLLARSDPDPKAPANKAFTGFIVEADTPGIQIGRKELNMGQRCSDTRGIVFEDVKVPKENVLIGDGAGFKVAMGAFDKTRPVVAAGAVGLAQRALDEATKYALERKTFGKLLVEHQAISFMLAEMAMKVELARMSYQRAAWEVDSGRRNTYYASIAKAFAGDIANQLATDAVQILGGNGFNTEYPVEKLMRDAKIYQIYEGTSQIQRLIVAREHIDKYKN,14.1,1.14921911265538,s^(-1),wildtype,SABIO, +train_WT_idx001710,train,kcat,esmc,5,WT,1710,1.1.1.28,Lactobacillus helveticus,nadh,CCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MAAGFGRCCRVLRSISRFHWRSQHTKANRQREPGLGFSFEFTEQQKEFQATARKFAREEIIPVAAEYDKTGEYPVPLIRRAWELGLMNTHIPENCGGLGLGTFDACLISEELAYGCTGVQTAIEGNSLGQMPIIIAGNDQQKKKYLGRMTEEPLMCAYCVTEPGAGSDVAGIKTKAEKKGDEYIINGQKMWITNGGKANWYFLLARSDPDPKAPANKAFTGFIVEADTPGIQIGRKELNMGQRCSDTRGIVFEDVKVPKENVLIGDGAGFKVAMGAFDKTRPVVAAGAVGLAQRALDEATKYALERKTFGKLLVEHQAISFMLAEMAMKVELARMSYQRAAWEVDSGRRNTYYASIAKAFAGDIANQLATDAVQILGGNGFNTEYPVEKLMRDAKIYQIYEGTSQIQRLIVAREHIDKYKN,13.6,1.1335389083702174,s^(-1),wildtype,SABIO, +train_WT_idx001711,train,kcat,esmc,5,WT,1711,1.1.1.28,Lactobacillus delbrueckii subsp. bulgaricus,d-lactate,CCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MAARLLLRSLRVLSARSATLPPPSARCSHSGAEARLETPSAKKLTDIGIRRIFSSEHDIFRESVRKFFQEEVIPYHEEWEKAGEVSRELWEKAGKQGLLGINIAEKHGGIGGDLLSTAVTWEEQAYSNCTGPGFSLHSDIVMPYIANYGTKEQIEQFIPQMTAGKCIGAIAMTEPGAGSDLQGVRTNAKRSGSDWILNGSKVFITNGWLSDLVIVVAVTNREARSPAHGISLFLVENGMKGFIKGKKLHKMGMKAQDTAELFFEDVRLPASALLGEENKGFYYLMQELPQERLLIADLAISACEFMFEETRNYVRQRKAFGKTVAHIQTVQHKLAELKTNICVTRAFVDSCLQLHETKRLDSASASMAKYWASELQNTVAYQCVQLHGGWGYMWEYPIAKAYVDARVQPIYGGTNEIMKELIARQIVSDS,2.4,0.38021124171160603,s^(-1),wildtype,SABIO, +train_WT_idx001712,train,kcat,esmc,5,WT,1712,1.1.1.282,Escherichia coli,quinate,Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C,MAARLLLRSLRVLSARSATLPPPSARCSHSGAEARLETPSAKKLTDIGIRRIFSSEHDIFRESVRKFFQEEVIPYHEEWEKAGEVSRELWEKAGKQGLLGINIAEKHGGIGGDLLSTAVTWEEQAYSNCTGPGFSLHSDIVMPYIANYGTKEQIEQFIPQMTAGKCIGAIAMTEPGAGSDLQGVRTNAKRSGSDWILNGSKVFITNGWLSDLVIVVAVTNREARSPAHGISLFLVENGMKGFIKGKKLHKMGMKAQDTAELFFEDVRLPASALLGEENKGFYYLMQELPQERLLIADLAISACEFMFEETRNYVRQRKAFGKTVAHIQTVQHKLAELKTNICVTRAFVDSCLQLHETKRLDSASASMAKYWASELQNTVAYQCVQLHGGWGYMWEYPIAKAYVDARVQPIYGGTNEIMKELIARQIVSDS,5.4,0.7323937598229685,s^(-1),wildtype,SABIO, +train_WT_idx001714,train,kcat,esmc,5,WT,1714,1.1.1.282,Escherichia coli,nad+,CCCCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MAARLLLRSLRVLSARSATLPPPSARCSHSGAEARLETPSAKKLTDIGIRRIFSSEHDIFRESVRKFFQEEVIPYHEEWEKAGEVSRELWEKAGKQGLLGINIAEKHGGIGGDLLSTAVTWEEQAYSNCTGPGFSLHSDIVMPYIANYGTKEQIEQFIPQMTAGKCIGAIAMTEPGAGSDLQGVRTNAKRSGSDWILNGSKVFITNGWLSDLVIVVAVTNREARSPAHGISLFLVENGMKGFIKGKKLHKMGMKAQDTAELFFEDVRLPASALLGEENKGFYYLMQELPQERLLIADLAISACEFMFEETRNYVRQRKAFGKTVAHIQTVQHKLAELKTNICVTRAFVDSCLQLHETKRLDSASASMAKYWASELQNTVAYQCVQLHGGWGYMWEYPIAKAYVDARVQPIYGGTNEIMKELIARQIVSDS,6.0,0.7781512503836436,s^(-1),wildtype,SABIO, +train_WT_idx001715,train,kcat,esmc,5,WT,1715,1.1.1.282,Escherichia coli,nad+,COS(=O)(=O)[O-].C[n+]1c2ccccc2nc2ccccc21,MAARLLLRSLRVLSARSATLPPPSARCSHSGAEARLETPSAKKLTDIGIRRIFSSEHDIFRESVRKFFQEEVIPYHEEWEKAGEVSRELWEKAGKQGLLGINIAEKHGGIGGDLLSTAVTWEEQAYSNCTGPGFSLHSDIVMPYIANYGTKEQIEQFIPQMTAGKCIGAIAMTEPGAGSDLQGVRTNAKRSGSDWILNGSKVFITNGWLSDLVIVVAVTNREARSPAHGISLFLVENGMKGFIKGKKLHKMGMKAQDTAELFFEDVRLPASALLGEENKGFYYLMQELPQERLLIADLAISACEFMFEETRNYVRQRKAFGKTVAHIQTVQHKLAELKTNICVTRAFVDSCLQLHETKRLDSASASMAKYWASELQNTVAYQCVQLHGGWGYMWEYPIAKAYVDARVQPIYGGTNEIMKELIARQIVSDS,5.4,0.7323937598229685,s^(-1),wildtype,SABIO, +train_WT_idx001716,train,kcat,esmc,5,WT,1716,1.1.1.282,Escherichia coli,nad+,CCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MAAGFGRCCRVLRSISRFHWRSQHTKANRQREPGLGFSFEFTEQQKEFQATARKFAREEIIPVAAEYDKTGEYPVPLIRRAWELGLMNTHIPENCGGLGLGTFDACLISEELAYGCTGVQTAIEGNSLGQMPIIIAGNDQQKKKYLGRMTEEPLMCAYCVTEPGAGSDVAGIKTKAEKKGDEYIINGQKMWITNGGKANWYFLLARSDPDPKAPANKAFTGFIVEADTPGIQIGRKELNMGQRCSDTRGIVFEDVKVPKENVLIGDGAGFKVAMGAFDKTRPVVAAGAVGLAQRALDEATKYALERKTFGKLLVEHQAISFMLAEMAMKVELARMSYQRAAWEVDSGRRNTYYASIAKAFAGDIANQLATDAVQILGGNGFNTEYPVEKLMRDAKIYQIYEGTSQIQRLIVAREHIDKYKN,11.9,1.0755469613925308,s^(-1),wildtype,SABIO, +train_WT_idx001718,train,kcat,esmc,5,WT,1718,1.1.1.282,Escherichia coli,nadp+,CCCCCCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MAAGFGRCCRVLRSISRFHWRSQHTKANRQREPGLGFSFEFTEQQKEFQATARKFAREEIIPVAAEYDKTGEYPVPLIRRAWELGLMNTHIPENCGGLGLGTFDACLISEELAYGCTGVQTAIEGNSLGQMPIIIAGNDQQKKKYLGRMTEEPLMCAYCVTEPGAGSDVAGIKTKAEKKGDEYIINGQKMWITNGGKANWYFLLARSDPDPKAPANKAFTGFIVEADTPGIQIGRKELNMGQRCSDTRGIVFEDVKVPKENVLIGDGAGFKVAMGAFDKTRPVVAAGAVGLAQRALDEATKYALERKTFGKLLVEHQAISFMLAEMAMKVELARMSYQRAAWEVDSGRRNTYYASIAKAFAGDIANQLATDAVQILGGNGFNTEYPVEKLMRDAKIYQIYEGTSQIQRLIVAREHIDKYKN,4.1,0.6127838567197355,s^(-1),wildtype,SABIO, +train_WT_idx001722,train,kcat,esmc,5,WT,1722,1.1.1.284,Homo sapiens,nad+,O=C([O-])/C=C/C(=O)[O-],MSASLAINFLNHTYENPFMNASGVHCMSTKELDELKDSRAGAFITKSSTTSKREGNPEPRYFSVPLGSINSMGLPNEGFDYYLKYALEYQKNGSTSTPLFFSVAGMSVEENLKMLQKIQDSDFNGITELNLSCPNVPGKPQVAYDFELTKEILTKVFEFFKKPLGVKLPPYFDFAHFDIMAGILNQLPLSYVNCINSIGNGLYINVETESVVVKPKNGFGGIGGEYVKPTALANVRAFYTRLNPTIKIIGTGGIKTGQDAFEHLLCGATMLQVGTELYKEGVSIFDRLERELKELMDKKGYTSIEQFRGKLNSL,2.7,0.43136376415898736,s^(-1),wildtype,SABIO, +train_WT_idx001723,train,kcat,esmc,5,WT,1723,1.1.1.284,Arabidopsis thaliana,nad+,O=C([O-])/C=C/C(=O)[O-],MTASLTTKFLNNTYENPFMNASGVHCMTTQELDELANSKAGAFITKSATTLEREGNPEPRYISVPLGSINSMGLPNEGIDYYLSYVLNRQKNYPDAPAIFFSVAGMSIDENLNLLRKIQDSEFNGITELNLSCPNVPGKPQVAYDFDLTKETLEKVFAFFKKPLGVKLPPYFDFAHFDIMAKILNEFPLAYVNSINSIGNGLFIDVEKESVVVKPKNGFGGIGGEYVKPTALANVRAFYTRLRPEIKVIGTGGIKSGKDAFEHLLCGASMLQIGTELQKEGVKIFERIEKELKDIMEAKGYTSIDQFRGKLNSI,2.3,0.36172783601759284,s^(-1),wildtype,SABIO, +train_WT_idx001724,train,kcat,esmc,5,WT,1724,1.1.1.291,Eubacterium barkeri,l-serine,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MIIGVPKEIKNNENRVALTPGGVSQLISNGHRVLVETGAGLGSGFENEAYESAGAEIIADPKQVWDAEMVMKVKEPLPEEYVYFRKGLVLFTYLHLAAEPELAQALKDKGVTAIAYETVSEGRTLPLLTPMSEVAGRMAAQIGAQFLEKPKGGKGILLAGVPGVSRGKVTIIGGGVVGTNAAKMAVGLGADVTIIDLNADRLRQLDDIFGHQIKTLISNPVNIADAVAEADLLICAVLIPGAKAPTLVTEEMVKQMKPGSVIVDVAIDQGGIVETVDHITTHDQPTYEKHGVVHYAVANMPGAVPRTSTIALTNVTVPYALQIANKGAVKALADNTALRAGLNTANGHVTYEAVARDLGYEYVPAEKALQDESSVAGA,48.0,1.6812412373755872,s^(-1),wildtype,SABIO, +train_WT_idx001725,train,kcat,esmc,5,WT,1725,1.1.1.292,Ensifer adhaerens,nadph,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MIIGVPKEIKNNENRVALTPGGVSQLISNGHRVLVETGAGLGSGFENEAYESAGAEIIADPKQVWDAEMVMKVKEPLPEEYVYFRKGLVLFTYLHLAAEPELAQALKDKGVTAIAYETVSEGRTLPLLTPMSEVAGRMAAQIGAQFLEKPKGGKGILLAGVPGVSRGKVTIIGGGVVGTNAAKMAVGLGADVTIIDLNADRLRQLDDIFGHQIKTLISNPVNIADAVAEADLLICAVLIPGAKAPTLVTEEMVKQMKPGSVIVDVAIDQGGIVETVDHITTHDQPTYEKHGVVHYAVANMPGAVPRTSTIALTNVTVPYALQIANKGAVKALADNTALRAGLNTANGHVTYEAVARDLGYEYVPAEKALQDESSVAGA,1000.0,3.0,s^(-1),wildtype,SABIO, +train_WT_idx001726,train,kcat,esmc,5,WT,1726,1.1.1.292,Ensifer adhaerens,nadph,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MANQRMLGFVHTAQRMPDKRPAAERRQDFAEIYARFSDERANEQANRCSQCGVPFCQVHCPVSNNIPDWLKLTSEGRLEEAYEVSQATNNFPEICGRICPQDRLCEGNCVIEQSTHGAVTIGSVEKYINDTAWDQGWVKPRTPSRELGLSVGVIGAGPAGLAAAEELRAKGYEVHVYDRYDRMGGLLVYGIPGFKLEKSVVERRVKLLADAGVIYHPNFEVGRDASLPELRRKHVAVLVATGVYKARDIKAPGSGLGNIVAALDYLTTSNKVSLGDTVEAYENGSLNAAGKHVVVLGGGDTAMDCVRTAIRQGATSVKCLYRRDRKNMPGSQREVAHAEEEGVEFIWQAAPEGFTGDTVVTGVRAVRIHLGVADATGRQTPQVIEGSEFTVQADLVIKALGFEPEDLPNAFDEPELKVTRWGTLLVDHRTKMTNMDGVFAAGDIVRGASLVVWAIRDGRDAAEGIHAYAKAKAEAPVAVAAE,0.22,-0.6575773191777937,s^(-1),wildtype,SABIO, +train_WT_idx001727,train,kcat,esmc,5,WT,1727,1.1.1.292,Ensifer adhaerens,nadph,N[C@@H](CCC(=O)O)C(=O)O,MSKYVDRVIAEVEKKYADEPEFVQTVEEVLSSLGPVVDAHPEYEEVALLERMVIPERVIEFRVPWEDDNGKVHVNTGYRVQFNGAIGPYKGGLRFAPSVNLSIMKFLGFEQAFKDSLTTLPMGGAKGGSDFDPNGKSDREVMRFCQAFMTELYRHIGPDIDVPAGDLGVGAREIGYMYGQYRKIVGGFYNGVLTGKARSFGGSLVRPEATGYGSVYYVEAVMKHENDTLVGKTVALAGFGNVAWGAAKKLAELGAKAVTLSGPDGYIYDPEGITTEEKINYMLEMRASGRNKVQDYADKFGVQFFPGEKPWGQKVDIIMPCATQNDVDLEQAKKIVANNVKYYIEVANMPTTNEALRFLMQQPNMVVAPSKAVNAGGVLVSGFEMSQNSERLSWTAEEVDSKLHQVMTDIHDGSAAAAERYGLGYNLVAGANIVGFQKIADAMMAQGIAW,20.0,1.3010299956639813,s^(-1),wildtype,SABIO, +train_WT_idx001728,train,kcat,esmc,5,WT,1728,1.1.1.292,Ensifer adhaerens,nadph,O=C(O)CCC(=O)C(=O)O,MSKYVDRVIAEVEKKYADEPEFVQTVEEVLSSLGPVVDAHPEYEEVALLERMVIPERVIEFRVPWEDDNGKVHVNTGYRVQFNGAIGPYKGGLRFAPSVNLSIMKFLGFEQAFKDSLTTLPMGGAKGGSDFDPNGKSDREVMRFCQAFMTELYRHIGPDIDVPAGDLGVGAREIGYMYGQYRKIVGGFYNGVLTGKARSFGGSLVRPEATGYGSVYYVEAVMKHENDTLVGKTVALAGFGNVAWGAAKKLAELGAKAVTLSGPDGYIYDPEGITTEEKINYMLEMRASGRNKVQDYADKFGVQFFPGEKPWGQKVDIIMPCATQNDVDLEQAKKIVANNVKYYIEVANMPTTNEALRFLMQQPNMVVAPSKAVNAGGVLVSGFEMSQNSERLSWTAEEVDSKLHQVMTDIHDGSAAAAERYGLGYNLVAGANIVGFQKIADAMMAQGIAW,179.0,2.2528530309798933,s^(-1),wildtype,SABIO, +train_WT_idx001729,train,kcat,esmc,5,WT,1729,1.1.1.292,Ensifer adhaerens,"1,5-anhydro-d-fructose",N[C@@H](CCC(=O)O)C(=O)O,MSAKQVSKDEEKEALNLFLSTQTIIKEALRKLGYPGDMYELMKEPQRMLTVRIPVKMDNGSVKVFTGYRSQHNDAVGPTKGGVRFHPEVNEEEVKALSIWMTLKCGIANLPYGGGKGGIICDPRTMSFGELERLSRGYVRAISQIVGPTKDIPAPDVYTNSQIMAWMMDEYSRLREFDSPGFITGKPLVLGGSQGRETATAQGVTICIEEAVKKKGIKLQNARIIIQGFGNAGSFLAKFMHDAGAKVIGISDANGGLYNPDGLDIPYLLDKRDSFGMVTNLFTDVITNEELLEKDCDILVPAAISNQITAKNAHNIQASIVVEAANGPTTIDATKILNERGVLLVPDILASAGGVTVSYFEWVQNNQGYYWSEEEVAEKLRSVMVSSFETIYQTAATHKVDMRLAAYMTGIRKSAEASRFRGWV,18.1,1.2576785748691846,s^(-1),wildtype,SABIO, +train_WT_idx001730,train,kcat,esmc,5,WT,1730,1.1.1.292,Ensifer adhaerens,"1,5-anhydro-d-fructose",N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSAKQVSKDEEKEALNLFLSTQTIIKEALRKLGYPGDMYELMKEPQRMLTVRIPVKMDNGSVKVFTGYRSQHNDAVGPTKGGVRFHPEVNEEEVKALSIWMTLKCGIANLPYGGGKGGIICDPRTMSFGELERLSRGYVRAISQIVGPTKDIPAPDVYTNSQIMAWMMDEYSRLREFDSPGFITGKPLVLGGSQGRETATAQGVTICIEEAVKKKGIKLQNARIIIQGFGNAGSFLAKFMHDAGAKVIGISDANGGLYNPDGLDIPYLLDKRDSFGMVTNLFTDVITNEELLEKDCDILVPAAISNQITAKNAHNIQASIVVEAANGPTTIDATKILNERGVLLVPDILASAGGVTVSYFEWVQNNQGYYWSEEEVAEKLRSVMVSSFETIYQTAATHKVDMRLAAYMTGIRKSAEASRFRGWV,18.1,1.2576785748691846,s^(-1),wildtype,SABIO, +train_WT_idx001731,train,kcat,esmc,5,WT,1731,1.1.1.292,Ensifer adhaerens,"1,5-anhydro-d-fructose",N,MSAKQVSKDEEKEALNLFLSTQTIIKEALRKLGYPGDMYELMKEPQRMLTVRIPVKMDNGSVKVFTGYRSQHNDAVGPTKGGVRFHPEVNEEEVKALSIWMTLKCGIANLPYGGGKGGIICDPRTMSFGELERLSRGYVRAISQIVGPTKDIPAPDVYTNSQIMAWMMDEYSRLREFDSPGFITGKPLVLGGSQGRETATAQGVTICIEEAVKKKGIKLQNARIIIQGFGNAGSFLAKFMHDAGAKVIGISDANGGLYNPDGLDIPYLLDKRDSFGMVTNLFTDVITNEELLEKDCDILVPAAISNQITAKNAHNIQASIVVEAANGPTTIDATKILNERGVLLVPDILASAGGVTVSYFEWVQNNQGYYWSEEEVAEKLRSVMVSSFETIYQTAATHKVDMRLAAYMTGIRKSAEASRFRGWV,342.0,2.534026106056135,s^(-1),wildtype,SABIO, +train_WT_idx001734,train,kcat,esmc,5,WT,1734,1.1.1.292,Ensifer adhaerens,"1,5-anhydro-d-fructose",O=C(O)C(=O)Cc1ccccc1,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,113.0,2.05307844348342,s^(-1),wildtype,BRENDA, +train_WT_idx001736,train,kcat,esmc,5,WT,1736,1.1.1.3,Escherichia coli,l-homoserine,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,30.0,1.4771212547196624,s^(-1),wildtype,SABIO, +train_WT_idx001737,train,kcat,esmc,5,WT,1737,1.1.1.3,Arabidopsis thaliana,l-homoserine,CC[C@H](C)[C@H](N)C(=O)O,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,0.135,-0.8696662315049939,s^(-1),wildtype,SABIO, +train_WT_idx001738,train,kcat,esmc,5,WT,1738,1.1.1.3,Arabidopsis thaliana,nadph,CC[C@@H](C)C(=O)C(=O)O,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,7.2,0.8573324964312685,s^(-1),wildtype,SABIO, +train_WT_idx001739,train,kcat,esmc,5,WT,1739,1.1.1.3,Saccharomyces cerevisiae,l-aspartate 4-semialdehyde,CSCC[C@H](N)C(=O)O,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,1.2,0.07918124604762482,s^(-1),wildtype,SABIO, +train_WT_idx001740,train,kcat,esmc,5,WT,1740,1.1.1.30,Homo sapiens,(r)-3-hydroxybutanoate,CSCCC(=O)C(=O)O,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,27.0,1.4313637641589874,s^(-1),wildtype,SABIO, +train_WT_idx001741,train,kcat,esmc,5,WT,1741,1.1.1.30,Homo sapiens,nad+,CCC[C@H](N)C(=O)O,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,1.4,0.14612803567823798,s^(-1),wildtype,SABIO, +train_WT_idx001742,train,kcat,esmc,5,WT,1742,1.1.1.311,Aromatoleum aromaticum EbN1,(s)-1-phenylethanol,CC(C)[C@H](N)C(=O)O,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,0.91,-0.040958607678906384,s^(-1),wildtype,SABIO, +train_WT_idx001743,train,kcat,esmc,5,WT,1743,1.1.1.311,Aromatoleum aromaticum EbN1,nad+,N[C@@H](Cc1ccccc1)C(=O)O,MSLVEKTSIIKDFTLFEKMSEHEQVVFCNDPATGLRAIIAIHDTTLGPALGGCRMQPYNSVEEALEDALRLSKGMTYKCAASDVDFGGGKAVIIGDPQKDKSPELFRAFGQFVDSLGGRFYTGTDMGTNMEDFIHAMKETNCIVGVPEAYGGGGDSSIPTAMGVLYGIKATNKMLFGKDDLGGVTYAIQGLGKVGYKVAEGLLEEGAHLFVTDINEQTLEAIQEKAKTTSGSVTVVASDEIYSQEADVFVPCAFGGVVNDETMKQFKVKAIAGSANNQLLTEDHGRHLADKGILYAPDYIVNSGGLIQVADELYEVNKERVLAKTKHIYDAILEVYQQAELDQITTMEAANRMCEQRMAARGRRNSFFTSSVKPKWDIRN,39.0,1.5910646070264993,s^(-1),wildtype,SABIO, +train_WT_idx001744,train,kcat,esmc,5,WT,1744,1.1.1.311,Aromatoleum aromaticum EbN1,nadh,N[C@@H](Cc1ccc(O)cc1)C(=O)O,MSLVEKTSIIKDFTLFEKMSEHEQVVFCNDPATGLRAIIAIHDTTLGPALGGCRMQPYNSVEEALEDALRLSKGMTYKCAASDVDFGGGKAVIIGDPQKDKSPELFRAFGQFVDSLGGRFYTGTDMGTNMEDFIHAMKETNCIVGVPEAYGGGGDSSIPTAMGVLYGIKATNKMLFGKDDLGGVTYAIQGLGKVGYKVAEGLLEEGAHLFVTDINEQTLEAIQEKAKTTSGSVTVVASDEIYSQEADVFVPCAFGGVVNDETMKQFKVKAIAGSANNQLLTEDHGRHLADKGILYAPDYIVNSGGLIQVADELYEVNKERVLAKTKHIYDAILEVYQQAELDQITTMEAANRMCEQRMAARGRRNSFFTSSVKPKWDIRN,46.0,1.662757831681574,s^(-1),wildtype,SABIO, +train_WT_idx001745,train,kcat,esmc,5,WT,1745,1.1.1.311,Aromatoleum aromaticum EbN1,acetophenone,O=C(O)C(=O)Cc1ccc([O-])cc1,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,90.0,1.954242509439325,s^(-1),wildtype,SABIO, +train_WT_idx001746,train,kcat,esmc,5,WT,1746,1.1.1.332,Aspergillus fumigatus,nad+,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,3.2,0.505149978319906,s^(-1),wildtype,SABIO, +train_WT_idx001747,train,kcat,esmc,5,WT,1747,1.1.1.332,Aspergillus fumigatus,nad+,CCCCC(=O)C(=O)[O-],MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,51.0,1.7075701760979363,s^(-1),wildtype,SABIO, +train_WT_idx001748,train,kcat,esmc,5,WT,1748,1.1.1.334,Erythroxylum coca,ecgonone methyl ester,N[C@@H](Cc1ccccc1)C(=O)O,MRDVFEMMDRYGHEQVIFCRHPQTGLKAIIALHNTTAGPALGGCRMIPYASTDEALEDVLRLSKGMTYKCSLADVDFGGGKMVIIGDPKKDKSPELFRVIGRFVGGLNGRFYTGTDMGTNPEDFVHAARESKSFAGLPKSYGGKGDTSIPTALGVFHGMRATARFLWGTDQLKGRVVAIQGVGKVGERLLQLLVEVGAYCKIADIDSVRCEQLKEKYGDKVQLVDVNRIHKESCDIFSPCAKGGVVNDDTIDEFRCLAIVGSANNQLVEDRHGALLQKRSICYAPDYLVNAGGLIQVADELEGFHEERVLAKTEAIYDMVLDIFHRAKNENITTCEAADRIVMERLKKLTDIRRILLEDPRNSARR,45.0,1.6532125137753437,s^(-1),wildtype,SABIO, +train_WT_idx001750,train,kcat,esmc,5,WT,1750,1.1.1.334,Erythroxylum coca,nadp+,CCSCC[C@H](N)C(=O)O,MRDVFEMMDRYGHEQVIFCRHPQTGLKAIIALHNTTAGPALGGCRMIPYASTDEALEDVLRLSKGMTYKCSLADVDFGGGKMVIIGDPKKDKSPELFRVIGRFVGGLNGRFYTGTDMGTNPEDFVHAARESKSFAGLPKSYGGKGDTSIPTALGVFHGMRATARFLWGTDQLKGRVVAIQGVGKVGERLLQLLVEVGAYCKIADIDSVRCEQLKEKYGDKVQLVDVNRIHKESCDIFSPCAKGGVVNDDTIDEFRCLAIVGSANNQLVEDRHGALLQKRSICYAPDYLVNAGGLIQVADELEGFHEERVLAKTEAIYDMVLDIFHRAKNENITTCEAADRIVMERLKKLTDIRRILLEDPRNSARR,1.1,0.04139268515822508,s^(-1),wildtype,SABIO, +train_WT_idx001751,train,kcat,esmc,5,WT,1751,1.1.1.334,Erythroxylum coca,nadp+,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MRDVFEMMDRYGHEQVIFCRHPQTGLKAIIALHNTTAGPALGGCRMIPYASTDEALEDVLRLSKGMTYKCSLADVDFGGGKMVIIGDPKKDKSPELFRVIGRFVGGLNGRFYTGTDMGTNPEDFVHAARESKSFAGLPKSYGGKGDTSIPTALGVFHGMRATARFLWGTDQLKGRVVAIQGVGKVGERLLQLLVEVGAYCKIADIDSVRCEQLKEKYGDKVQLVDVNRIHKESCDIFSPCAKGGVVNDDTIDEFRCLAIVGSANNQLVEDRHGALLQKRSICYAPDYLVNAGGLIQVADELEGFHEERVLAKTEAIYDMVLDIFHRAKNENITTCEAADRIVMERLKKLTDIRRILLEDPRNSARR,57.0,1.7558748556724915,s^(-1),wildtype,SABIO, +train_WT_idx001755,train,kcat,esmc,5,WT,1755,1.1.1.35,Homo sapiens,3-oxooctanoyl-coa,N[C@@H](CC(=O)O)C(=O)O,MTVLIIGMGNIGKKLVELGNFEKIYAYDRISKDIPGVVRLDEFQVPSDVSTVVECASPEAVKEYSLQILKNPVNYIIISTSAFADEVFRERFFSELKNSPARVFFPSGAIGGLDVLSSIKDFVKNVRIETIKPPKSLGLDLKGKTVVFEGSVEEASKLFPRNINVASTIGLIVGFEKVKVTIVADPAMDHNIHIVRISSAIGNYEFKIENIPSPENPKTSMLTVYSILRTLRNLESKIIFG,4.9,0.6901960800285137,s^(-1),wildtype,SABIO, +train_WT_idx001757,train,kcat,esmc,5,WT,1757,1.1.1.35,Homo sapiens,3-oxopalmitoyl-coa,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MYRYLGEALLLSRAGPAALGSASADSAALLGWARGQPAAAPQPGLALAARRHYSEAVADREDDPNFFKMVEGFFDRGASIVEDKLVEDLRTRESEEQKRNRVRGILRIIKPCNHVLSLSFPIRRDDGSWEVIEGYRAQHSQHRTPCKGGIRYSTDVSVDEVKALASLMTYKCAVVDVPFGGAKAGVKINPKNYTDNELEKITRRFTMELAKKGFIGPGIDVPAPDMSTGEREMSWIADTYASTIGHYDINAHACVTGKPISQGGIHGRISATGRGVFHGIENFINEASYMSILGMTPGFGDKTFVVQGFGNVGLHSMRYLHRFGAKCIAVGESDGSIWNPDGIDPKELEDFKLQHGSILGFPKAKPYEGSILEADCDILIPAASEKQLTKSNAPRVKAKIIAEGANGPTTPEADKIFLERNIMVIPDLYLNAGGVTVSYFEWLKNLNHVSYGRLTFKYERDSNYHLLMSVQESLERKFGKHGGTIPIVPTAEFQDRISGASEKDIVHSGLAYTMERSARQIMRTAMKYNLGLDLRTAAYVNAIEKVFKVYNEAGVTFT,65.0,1.8129133566428557,s^(-1),wildtype,SABIO, +train_WT_idx001758,train,kcat,esmc,5,WT,1758,1.1.1.35,Escherichia coli,nadh,N[C@@H](CCC(=O)O)C(=O)O,MYRYLGEALLLSRAGPAALGSASADSAALLGWARGQPAAAPQPGLALAARRHYSEAVADREDDPNFFKMVEGFFDRGASIVEDKLVEDLRTRESEEQKRNRVRGILRIIKPCNHVLSLSFPIRRDDGSWEVIEGYRAQHSQHRTPCKGGIRYSTDVSVDEVKALASLMTYKCAVVDVPFGGAKAGVKINPKNYTDNELEKITRRFTMELAKKGFIGPGIDVPAPDMSTGEREMSWIADTYASTIGHYDINAHACVTGKPISQGGIHGRISATGRGVFHGIENFINEASYMSILGMTPGFGDKTFVVQGFGNVGLHSMRYLHRFGAKCIAVGESDGSIWNPDGIDPKELEDFKLQHGSILGFPKAKPYEGSILEADCDILIPAASEKQLTKSNAPRVKAKIIAEGANGPTTPEADKIFLERNIMVIPDLYLNAGGVTVSYFEWLKNLNHVSYGRLTFKYERDSNYHLLMSVQESLERKFGKHGGTIPIVPTAEFQDRISGASEKDIVHSGLAYTMERSARQIMRTAMKYNLGLDLRTAAYVNAIEKVFKVYNEAGVTFT,65.0,1.8129133566428557,s^(-1),wildtype,SABIO, +train_WT_idx001759,train,kcat,esmc,5,WT,1759,1.1.1.35,Escherichia coli,nadh,N[C@@H](CCC(=O)O)C(=O)O,MYRYLAKALLPSRAGPAALGSAANHSAALLGRGRGQPAAASQPGLALAARRHYSELVADREDDPNFFKMVEGFFDRGASIVEDKLVKDLRTQESEEQKRNRVRGILRIIKPCNHVLSLSFPIRRDDGSWEVIEGYRAQHSQHRTPCKGGIRYSTDVSVDEVKALASLMTYKCAVVDVPFGGAKAGVKINPKNYTENELEKITRRFTMELAKKGFIGPGVDVPAPDMNTGEREMSWIADTYASTIGHYDINAHACVTGKPISQGGIHGRISATGRGVFHGIENFINEASYMSILGMTPGFRDKTFVVQGFGNVGLHSMRYLHRFGAKCIAVGESDGSIWNPDGIDPKELEDFKLQHGSILGFPKAKPYEGSILEVDCDILIPAATEKQLTKSNAPRVKAKIIAEGANGPTTPEADKIFLERNILVIPDLYLNAGGVTVSYFEWLKNLNHVSYGRLTFKYERDSNYHLLLSVQESLERKFGKHGGTIPIVPTAEFQDSISGASEKDIVHSALAYTMERSARQIMHTAMKYNLGLDLRTAAYVNAIEKVFKVYSEAGVTFT,83.0,1.919078092376074,s^(-1),wildtype,SABIO, +train_WT_idx001760,train,kcat,esmc,5,WT,1760,1.1.1.357,Homo 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sapiens,3alpha-hydroxy-5alpha-pregnan-20-one,NCCCC[C@H](N)C(=O)O,MNVFFMFSLLFLAALGSCADDRNPLAECFQENDYEEFLEIARNGLKATSNPKHVVIVGAGMAGLSAAYVLAGAGHQVTVLEASERPGGRVRTYRNEEAGWYANLGPMRLPEKHRIVREYIRKFDLRLNEFSQENDNAWYFIKNIRKKVGEVKKDPGLLKYPVKPSEAGKSAGQLYEESLGKVVEELKRTNCSYILNKYDTYSTKEYLIKEGDLSPGAVDMIGDLLNEDSGYYVSFIESLKHDDIFAYEKRFDEIVDGMDKLPTAMYRDIQDKVHFNAQVIKIQQNDQKVTVVYETLSKETPSVTADYVIVCTTSRAVRLIKFNPPLLPKKAHALRSVHYRSGTKIFLTCTTKFWEDDGIHGGKSTTDLPSRFIYYPNHNFTNGVGVIIAYGIGDDANFFQALDFKDCADIVFNDLSLIHQLPKKDIQSFCYPSVIQKWSLDKYAMGGITTFTPYQFQHFSDPLTASQGRIYFAGEYTAQAHGWIDSTIKSGLRAARDVNLASENPSGIHLSNDNEL,1.65,0.21748394421390627,s^(-1),wildtype,SABIO, +train_WT_idx001788,train,kcat,esmc,5,WT,1788,1.1.1.357,Homo sapiens,nadph,N[C@@H](Cc1cnc[nH]1)C(=O)O,MNVFFMFSLLFLAALGSCADDRNPLAECFQENDYEEFLEIARNGLKATSNPKHVVIVGAGMAGLSAAYVLAGAGHQVTVLEASERPGGRVRTYRNEEAGWYANLGPMRLPEKHRIVREYIRKFDLRLNEFSQENDNAWYFIKNIRKKVGEVKKDPGLLKYPVKPSEAGKSAGQLYEESLGKVVEELKRTNCSYILNKYDTYSTKEYLIKEGDLSPGAVDMIGDLLNEDSGYYVSFIESLKHDDIFAYEKRFDEIVDGMDKLPTAMYRDIQDKVHFNAQVIKIQQNDQKVTVVYETLSKETPSVTADYVIVCTTSRAVRLIKFNPPLLPKKAHALRSVHYRSGTKIFLTCTTKFWEDDGIHGGKSTTDLPSRFIYYPNHNFTNGVGVIIAYGIGDDANFFQALDFKDCADIVFNDLSLIHQLPKKDIQSFCYPSVIQKWSLDKYAMGGITTFTPYQFQHFSDPLTASQGRIYFAGEYTAQAHGWIDSTIKSGLRAARDVNLASENPSGIHLSNDNEL,0.82,-0.08618614761628333,s^(-1),wildtype,SABIO, +train_WT_idx001789,train,kcat,esmc,5,WT,1789,1.1.1.357,Homo sapiens,nadph,CCC[C@H](N)C(=O)O,MNVFFMFSLLFLAALGSCADDRNPLAECFQENDYEEFLEIARNGLKATSNPKHVVIVGAGMAGLSAAYVLAGAGHQVTVLEASERPGGRVRTYRNEEAGWYANLGPMRLPEKHRIVREYIRKFDLRLNEFSQENDNAWYFIKNIRKKVGEVKKDPGLLKYPVKPSEAGKSAGQLYEESLGKVVEELKRTNCSYILNKYDTYSTKEYLIKEGDLSPGAVDMIGDLLNEDSGYYVSFIESLKHDDIFAYEKRFDEIVDGMDKLPTAMYRDIQDKVHFNAQVIKIQQNDQKVTVVYETLSKETPSVTADYVIVCTTSRAVRLIKFNPPLLPKKAHALRSVHYRSGTKIFLTCTTKFWEDDGIHGGKSTTDLPSRFIYYPNHNFTNGVGVIIAYGIGDDANFFQALDFKDCADIVFNDLSLIHQLPKKDIQSFCYPSVIQKWSLDKYAMGGITTFTPYQFQHFSDPLTASQGRIYFAGEYTAQAHGWIDSTIKSGLRAARDVNLASENPSGIHLSNDNEL,3.74,0.5728716022004802,s^(-1),wildtype,SABIO, +train_WT_idx001790,train,kcat,esmc,5,WT,1790,1.1.1.357,Homo sapiens,nadp+,N=C(N)NCCC[C@H](N)C(=O)O,MNVFFMFSLLFLAALGSCADDRNPLAECFQENDYEEFLEIARNGLKATSNPKHVVIVGAGMAGLSAAYVLAGAGHQVTVLEASERPGGRVRTYRNEEAGWYANLGPMRLPEKHRIVREYIRKFDLRLNEFSQENDNAWYFIKNIRKKVGEVKKDPGLLKYPVKPSEAGKSAGQLYEESLGKVVEELKRTNCSYILNKYDTYSTKEYLIKEGDLSPGAVDMIGDLLNEDSGYYVSFIESLKHDDIFAYEKRFDEIVDGMDKLPTAMYRDIQDKVHFNAQVIKIQQNDQKVTVVYETLSKETPSVTADYVIVCTTSRAVRLIKFNPPLLPKKAHALRSVHYRSGTKIFLTCTTKFWEDDGIHGGKSTTDLPSRFIYYPNHNFTNGVGVIIAYGIGDDANFFQALDFKDCADIVFNDLSLIHQLPKKDIQSFCYPSVIQKWSLDKYAMGGITTFTPYQFQHFSDPLTASQGRIYFAGEYTAQAHGWIDSTIKSGLRAARDVNLASENPSGIHLSNDNEL,1.32,0.12057393120584989,s^(-1),wildtype,SABIO, +train_WT_idx001791,train,kcat,esmc,5,WT,1791,1.1.1.357,Homo sapiens,nadp+,CCCC[C@H](N)C(=O)O,MNVFFMFSLLFLAALGSCADDRNPLAECFQENDYEEFLEIARNGLKATSNPKHVVIVGAGMAGLSAAYVLAGAGHQVTVLEASERPGGRVRTYRNEEAGWYANLGPMRLPEKHRIVREYIRKFDLRLNEFSQENDNAWYFIKNIRKKVGEVKKDPGLLKYPVKPSEAGKSAGQLYEESLGKVVEELKRTNCSYILNKYDTYSTKEYLIKEGDLSPGAVDMIGDLLNEDSGYYVSFIESLKHDDIFAYEKRFDEIVDGMDKLPTAMYRDIQDKVHFNAQVIKIQQNDQKVTVVYETLSKETPSVTADYVIVCTTSRAVRLIKFNPPLLPKKAHALRSVHYRSGTKIFLTCTTKFWEDDGIHGGKSTTDLPSRFIYYPNHNFTNGVGVIIAYGIGDDANFFQALDFKDCADIVFNDLSLIHQLPKKDIQSFCYPSVIQKWSLDKYAMGGITTFTPYQFQHFSDPLTASQGRIYFAGEYTAQAHGWIDSTIKSGLRAARDVNLASENPSGIHLSNDNEL,1.21,0.08278537031645007,s^(-1),wildtype,SABIO, +train_WT_idx001793,train,kcat,esmc,5,WT,1793,1.1.1.37,Triticum aestivum,nadh,CC(C)C[C@H](N)C(=O)O,MNDFLLLLLVLFLGVPRSENHVINLEECFQEPEYENWLATASHGLTKTLNPKKIVIVGAGISGLTAAKLFREAGHEVVILEASDRVGGRIKTHREDGWYVDVGPMRVPQTHRIVREYIKKFNISLNPFRQTDENAWYLIKHVRQKMSANNPENFGYQLNPNERGKSASQLFDETLDKVTDDCTLQKEKYDSFSTKEYLIKEGKLSTGAVEMIGDFLNEEAGFHNSFLISVMDHFLFLNNSFDEITGGFDQLPERFFKDMDSIVHLNSTVEKIVHINNKVTVFYEGLSTNMRLVADYVLITATARATRLIKFVPPLSIPKTRALRSLIYASATKIILVCTDKFWEKDGIHGGRSITDLPSRVIYYPNHDFTNGIGVLLASYTWYSDSEFYTTLSDEKCVDVVMDDLVEIHNVSKDYLKSVCGKHVVQKWALDQYSMGAFSTYTPYQITHYSQMLAQNEGRIYFAGEYTAHPHGWIETSMKSAIREAINIHNA,96.2,1.983175072037813,s^(-1),wildtype,SABIO, +train_WT_idx001795,train,kcat,esmc,5,WT,1795,1.1.1.37,Corynebacterium glutamicum,nadh,O=C(O)[C@@H]1CCCN1,MNDFLLLLLVLFLGVPRSENHVINLEECFQEPEYENWLATASHGLTKTLNPKKIVIVGAGISGLTAAKLFREAGHEVVILEASDRVGGRIKTHREDGWYVDVGPMRVPQTHRIVREYIKKFNISLNPFRQTDENAWYLIKHVRQKMSANNPENFGYQLNPNERGKSASQLFDETLDKVTDDCTLQKEKYDSFSTKEYLIKEGKLSTGAVEMIGDFLNEEAGFHNSFLISVMDHFLFLNNSFDEITGGFDQLPERFFKDMDSIVHLNSTVEKIVHINNKVTVFYEGLSTNMRLVADYVLITATARATRLIKFVPPLSIPKTRALRSLIYASATKIILVCTDKFWEKDGIHGGRSITDLPSRVIYYPNHDFTNGIGVLLASYTWYSDSEFYTTLSDEKCVDVVMDDLVEIHNVSKDYLKSVCGKHVVQKWALDQYSMGAFSTYTPYQITHYSQMLAQNEGRIYFAGEYTAHPHGWIETSMKSAIREAINIHNA,0.1,-1.0,s^(-1),wildtype,SABIO, +train_WT_idx001796,train,kcat,esmc,5,WT,1796,1.1.1.37,Corynebacterium glutamicum,oxaloacetate,N[C@@H](CO)C(=O)O,MNDFLLLLLVLFLGVPRSENHVINLEECFQEPEYENWLATASHGLTKTLNPKKIVIVGAGISGLTAAKLFREAGHEVVILEASDRVGGRIKTHREDGWYVDVGPMRVPQTHRIVREYIKKFNISLNPFRQTDENAWYLIKHVRQKMSANNPENFGYQLNPNERGKSASQLFDETLDKVTDDCTLQKEKYDSFSTKEYLIKEGKLSTGAVEMIGDFLNEEAGFHNSFLISVMDHFLFLNNSFDEITGGFDQLPERFFKDMDSIVHLNSTVEKIVHINNKVTVFYEGLSTNMRLVADYVLITATARATRLIKFVPPLSIPKTRALRSLIYASATKIILVCTDKFWEKDGIHGGRSITDLPSRVIYYPNHDFTNGIGVLLASYTWYSDSEFYTTLSDEKCVDVVMDDLVEIHNVSKDYLKSVCGKHVVQKWALDQYSMGAFSTYTPYQITHYSQMLAQNEGRIYFAGEYTAHPHGWIETSMKSAIREAINIHNA,0.7,-0.15490195998574322,s^(-1),wildtype,SABIO, +train_WT_idx001799,train,kcat,esmc,5,WT,1799,1.1.1.37,Corynebacterium glutamicum,nad+,NCC[C@H](N)C(=O)O,MNDFLLLLLVLFLGVPRSENHVINLEECFQEPEYENWLATASHGLTKTLNPKKIVIVGAGISGLTAAKLFREAGHEVVILEASDRVGGRIKTHREDGWYVDVGPMRVPQTHRIVREYIKKFNISLNPFRQTDENAWYLIKHVRQKMSANNPENFGYQLNPNERGKSASQLFDETLDKVTDDCTLQKEKYDSFSTKEYLIKEGKLSTGAVEMIGDFLNEEAGFHNSFLISVMDHFLFLNNSFDEITGGFDQLPERFFKDMDSIVHLNSTVEKIVHINNKVTVFYEGLSTNMRLVADYVLITATARATRLIKFVPPLSIPKTRALRSLIYASATKIILVCTDKFWEKDGIHGGRSITDLPSRVIYYPNHDFTNGIGVLLASYTWYSDSEFYTTLSDEKCVDVVMDDLVEIHNVSKDYLKSVCGKHVVQKWALDQYSMGAFSTYTPYQITHYSQMLAQNEGRIYFAGEYTAHPHGWIETSMKSAIREAINIHNA,5.9,0.7708520116421442,s^(-1),wildtype,SABIO, +train_WT_idx001800,train,kcat,esmc,5,WT,1800,1.1.1.37,Corynebacterium glutamicum,l-malate,CC[C@H](C)[C@H](N)C(=O)O,MNDFLLLLLVLFLGVPRSENHVINLEECFQEPEYENWLATASHGLTKTLNPKKIVIVGAGISGLTAAKLFREAGHEVVILEASDRVGGRIKTHREDGWYVDVGPMRVPQTHRIVREYIKKFNISLNPFRQTDENAWYLIKHVRQKMSANNPENFGYQLNPNERGKSASQLFDETLDKVTDDCTLQKEKYDSFSTKEYLIKEGKLSTGAVEMIGDFLNEEAGFHNSFLISVMDHFLFLNNSFDEITGGFDQLPERFFKDMDSIVHLNSTVEKIVHINNKVTVFYEGLSTNMRLVADYVLITATARATRLIKFVPPLSIPKTRALRSLIYASATKIILVCTDKFWEKDGIHGGRSITDLPSRVIYYPNHDFTNGIGVLLASYTWYSDSEFYTTLSDEKCVDVVMDDLVEIHNVSKDYLKSVCGKHVVQKWALDQYSMGAFSTYTPYQITHYSQMLAQNEGRIYFAGEYTAHPHGWIETSMKSAIREAINIHNA,13.5,1.130333768495006,s^(-1),wildtype,SABIO, +train_WT_idx001801,train,kcat,esmc,5,WT,1801,1.1.1.37,Corynebacterium glutamicum,nadph,N[C@@H](Cc1cnc[nH]1)C(=O)O,MNDFLLLLLVLFLGVPRSENHVINLEECFQEPEYENWLATASHGLTKTLNPKKIVIVGAGISGLTAAKLFREAGHEVVILEASDRVGGRIKTHREDGWYVDVGPMRVPQTHRIVREYIKKFNISLNPFRQTDENAWYLIKHVRQKMSANNPENFGYQLNPNERGKSASQLFDETLDKVTDDCTLQKEKYDSFSTKEYLIKEGKLSTGAVEMIGDFLNEEAGFHNSFLISVMDHFLFLNNSFDEITGGFDQLPERFFKDMDSIVHLNSTVEKIVHINNKVTVFYEGLSTNMRLVADYVLITATARATRLIKFVPPLSIPKTRALRSLIYASATKIILVCTDKFWEKDGIHGGRSITDLPSRVIYYPNHDFTNGIGVLLASYTWYSDSEFYTTLSDEKCVDVVMDDLVEIHNVSKDYLKSVCGKHVVQKWALDQYSMGAFSTYTPYQITHYSQMLAQNEGRIYFAGEYTAHPHGWIETSMKSAIREAINIHNA,108.2,2.0342272607705505,s^(-1),wildtype,SABIO, +train_WT_idx001802,train,kcat,esmc,5,WT,1802,1.1.1.37,Aquaspirillum arcticum,nadh,CCC[C@H](N)C(=O)O,MNDFLLLLLVLFLGVPRSENHVINLEECFQEPEYENWLATASHGLTKTLNPKKIVIVGAGISGLTAAKLFREAGHEVVILEASDRVGGRIKTHREDGWYVDVGPMRVPQTHRIVREYIKKFNISLNPFRQTDENAWYLIKHVRQKMSANNPENFGYQLNPNERGKSASQLFDETLDKVTDDCTLQKEKYDSFSTKEYLIKEGKLSTGAVEMIGDFLNEEAGFHNSFLISVMDHFLFLNNSFDEITGGFDQLPERFFKDMDSIVHLNSTVEKIVHINNKVTVFYEGLSTNMRLVADYVLITATARATRLIKFVPPLSIPKTRALRSLIYASATKIILVCTDKFWEKDGIHGGRSITDLPSRVIYYPNHDFTNGIGVLLASYTWYSDSEFYTTLSDEKCVDVVMDDLVEIHNVSKDYLKSVCGKHVVQKWALDQYSMGAFSTYTPYQITHYSQMLAQNEGRIYFAGEYTAHPHGWIETSMKSAIREAINIHNA,59.5,1.7745169657285496,s^(-1),wildtype,SABIO, +train_WT_idx001803,train,kcat,esmc,5,WT,1803,1.1.1.37,Escherichia coli,nadh,CSCC[C@H](N)C(=O)O,MNDFLLLLLVLFLGVPRSENHVINLEECFQEPEYENWLATASHGLTKTLNPKKIVIVGAGISGLTAAKLFREAGHEVVILEASDRVGGRIKTHREDGWYVDVGPMRVPQTHRIVREYIKKFNISLNPFRQTDENAWYLIKHVRQKMSANNPENFGYQLNPNERGKSASQLFDETLDKVTDDCTLQKEKYDSFSTKEYLIKEGKLSTGAVEMIGDFLNEEAGFHNSFLISVMDHFLFLNNSFDEITGGFDQLPERFFKDMDSIVHLNSTVEKIVHINNKVTVFYEGLSTNMRLVADYVLITATARATRLIKFVPPLSIPKTRALRSLIYASATKIILVCTDKFWEKDGIHGGRSITDLPSRVIYYPNHDFTNGIGVLLASYTWYSDSEFYTTLSDEKCVDVVMDDLVEIHNVSKDYLKSVCGKHVVQKWALDQYSMGAFSTYTPYQITHYSQMLAQNEGRIYFAGEYTAHPHGWIETSMKSAIREAINIHNA,65.6,1.8169038393756602,s^(-1),wildtype,SABIO, +train_WT_idx001804,train,kcat,esmc,5,WT,1804,1.1.1.37,Escherichia coli,nadh,CCCC[C@H](N)C(=O)O,MNDFLLLLLVLFLGVPRSENHVINLEECFQEPEYENWLATASHGLTKTLNPKKIVIVGAGISGLTAAKLFREAGHEVVILEASDRVGGRIKTHREDGWYVDVGPMRVPQTHRIVREYIKKFNISLNPFRQTDENAWYLIKHVRQKMSANNPENFGYQLNPNERGKSASQLFDETLDKVTDDCTLQKEKYDSFSTKEYLIKEGKLSTGAVEMIGDFLNEEAGFHNSFLISVMDHFLFLNNSFDEITGGFDQLPERFFKDMDSIVHLNSTVEKIVHINNKVTVFYEGLSTNMRLVADYVLITATARATRLIKFVPPLSIPKTRALRSLIYASATKIILVCTDKFWEKDGIHGGRSITDLPSRVIYYPNHDFTNGIGVLLASYTWYSDSEFYTTLSDEKCVDVVMDDLVEIHNVSKDYLKSVCGKHVVQKWALDQYSMGAFSTYTPYQITHYSQMLAQNEGRIYFAGEYTAHPHGWIETSMKSAIREAINIHNA,47.6,1.677606952720493,s^(-1),wildtype,SABIO, +train_WT_idx001805,train,kcat,esmc,5,WT,1805,1.1.1.37,Talaromyces emersonii,oxaloacetate,C[C@H](N)C(=O)O,DDRRSPLEECFQQNDYEEFLEIAKNGLKKTXNPKHVXV,6.23,0.7944880466591696,s^(-1),wildtype,SABIO, +train_WT_idx001806,train,kcat,esmc,5,WT,1806,1.1.1.37,Talaromyces emersonii,nad+,NCCC[C@H](N)C(=O)O,DDRRSPLEECFQQNDYEEFLEIAKNGLKKTXNPKHVXV,4.91,0.6910814921229685,s^(-1),wildtype,SABIO, +train_WT_idx001807,train,kcat,esmc,5,WT,1807,1.1.1.37,Talaromyces emersonii,l-malate,NCCCC[C@H](N)C(=O)O,DDRRSPLEECFQQNDYEEFLEIAKNGLKKTXNPKHVXV,6.39,0.8055008581584001,s^(-1),wildtype,SABIO, +train_WT_idx001808,train,kcat,esmc,5,WT,1808,1.1.1.37,Talaromyces emersonii,oxaloacetate,N=C(O)CC[C@H](N)C(=O)O,DDRRSPLEECFQQNDYEEFLEIAKNGLKKTXNPKHVXV,4.91,0.6910814921229685,s^(-1),wildtype,SABIO, +train_WT_idx001809,train,kcat,esmc,5,WT,1809,1.1.1.37,Talaromyces emersonii,nadh,CC[C@H](N)C(=O)O,DDRRSPLEECFQQNDYEEFLEIAKNGLKKTXNPKHVXV,9.35,0.9708116108725178,s^(-1),wildtype,SABIO, +train_WT_idx001811,train,kcat,esmc,5,WT,1811,1.1.1.37,Plasmodium falciparum,nad+,N[C@@H](Cc1ccccc1)C(=O)O,DDRRSPLEECFQQNDYEEFLEIAKNGLKKTXNPKHVXV,10.75,1.0314084642516241,s^(-1),wildtype,SABIO, +train_WT_idx001812,train,kcat,esmc,5,WT,1812,1.1.1.37,Plasmodium falciparum,nad+,N[C@@H](Cc1ccc(O)cc1)C(=O)O,DDRRSPLEECFQQNDYEEFLEIAKNGLKKTXNPKHVXV,3.27,0.5145477526602861,s^(-1),wildtype,SABIO, +train_WT_idx001814,train,kcat,esmc,5,WT,1814,1.1.1.37,Plasmodium falciparum,nad+,CC(C)C[C@H](N)C(=O)O,SCADDRNPLEECFRETDYEEFLEIARNGLTVTSNPKHVVIVGAGMAGLSAAYVLAGAGHQVTVLEASERVGGRVRTYRKKDWYANLGPMRLPTKHRIVREYIRKFGLQLNEFFQENENAWYFIKNIRKRVREVKNNPGILEYPVKPSEEGKSAAQLYVESLRKVVKELKRTNCKYILDKYDTYSTKEYLLKEGNLSPGAVDMIGDLLNEDSGYYVSFIESLKHDDIFGYEKRFDEIVGGMDQLPTSMYEAIKEKVQVHFNARVIEIQQNDRETKVTYQTSANEMPSVTADYVIVCTTSRAARRIKFEPPLPPKKAHALRSVHYRSGTKIFLTCKRKFWEDDGIRGGKSTTDLPSRFIYYPNHNFTSGVGVIIAYGIGDDANFFQALDFKDCADIVINDLSLIHQLPKEDIQTFCRPSMIQRWSLDKYAMGGITTFTPYQFQHFSEALTAPFKRIYFAGEYTAQFHGWIDSTIKSGLTAARDVNRASENPSGIHLSNDN,1.8,0.25527250510330607,s^(-1),wildtype,BRENDA, +train_WT_idx001815,train,kcat,esmc,5,WT,1815,1.1.1.37,Plasmodium falciparum,3-acetylpyridine-adenine dinucleotide,N[C@@H](Cc1ccccc1)C(=O)O,DDRRSPLEECFQQNDYEEFLEIARNSQLYQESLREDSSYHLSFIESLKSDALFSYEKKFWEADGIHGGKVINDLSLIHDLPKREIQALCYPSIKK,17.18,1.2350231594952235,s^(-1),wildtype,SABIO, +train_WT_idx001816,train,kcat,esmc,5,WT,1816,1.1.1.37,Plasmodium falciparum,nadh,CSCC[C@H](N)C(=O)O,DDRRSPLEECFQQNDYEEFLEIARNSQLYQESLREDSSYHLSFIESLKSDALFSYEKKFWEADGIHGGKVINDLSLIHDLPKREIQALCYPSIKK,66.26,1.8212514315459412,s^(-1),wildtype,SABIO, +train_WT_idx001817,train,kcat,esmc,5,WT,1817,1.1.1.37,Plasmodium falciparum,nadh,CC(C)C[C@H](N)C(=O)O,DDRRSPLEECFQQNDYEEFLEIARNSQLYQESLREDSSYHLSFIESLKSDALFSYEKKFWEADGIHGGKVINDLSLIHDLPKREIQALCYPSIKK,47.98,1.6810602436318118,s^(-1),wildtype,SABIO, +train_WT_idx001818,train,kcat,esmc,5,WT,1818,1.1.1.37,Plasmodium falciparum,nadh,N=C(O)C[C@H](N)C(=O)O,MNVFSIFSLVFLAAFGSCADDRRSALEECFREADYEEFLEIARNGLKKTSNPKHVVVVGAGMAGLSAAYVLAGAGHRVTLLEASDRVGGRVNTYRDEKEGWYVNMGPMRLPERHRIVRTYIAKFGLKLNEFFQENENAWYFIRNIRKRVWEVKKDPGVFKYPVKPSEEGKSASQLYRESLKKVIEELKRTNCSYILDKYDTYSTKEYLIKEGNLSRGAVDMIGDLLNEDSSYYLSFIESLKNDDLFSYEKRFDEISDGFDQLPKSMHQAIAEMVHLNAQVIKIQRDAEKVRVAYQTPAKTLSYVTADYVIVCATSRAVRRISFEPPLPPKKAHALRSIHYKSATKIFLTCTRKFWEADGIHGGKSTTDLPSRFIYYPNHNFTSGVGVIVAYVLADDSDFFQALDIKTSADIVINDLSLIHQLPKNEIQALCYPSLIKKWSLDKYTMGALTSFTPYQFQDYIETVAAPVGRIYFAGEYTATVHGWLDSTIKSGLTAARNVNRASQKPSRIHLINDNQL,84.08,1.924692703020186,s^(-1),wildtype,BRENDA, +train_WT_idx001819,train,kcat,esmc,5,WT,1819,1.1.1.37,Plasmodium falciparum,nadh,N=C(N)NCCC[C@H](N)C(=O)O,MNVFSIFSLVFLAAFGSCADDRRSALEECFREADYEEFLEIARNGLKKTSNPKHVVVVGAGMAGLSAAYVLAGAGHRVTLLEASDRVGGRVNTYRDEKEGWYVNMGPMRLPERHRIVRTYIAKFGLKLNEFFQENENAWYFIRNIRKRVWEVKKDPGVFKYPVKPSEEGKSASQLYRESLKKVIEELKRTNCSYILDKYDTYSTKEYLIKEGNLSRGAVDMIGDLLNEDSSYYLSFIESLKNDDLFSYEKRFDEISDGFDQLPKSMHQAIAEMVHLNAQVIKIQRDAEKVRVAYQTPAKTLSYVTADYVIVCATSRAVRRISFEPPLPPKKAHALRSIHYKSATKIFLTCTRKFWEADGIHGGKSTTDLPSRFIYYPNHNFTSGVGVIVAYVLADDSDFFQALDIKTSADIVINDLSLIHQLPKNEIQALCYPSLIKKWSLDKYTMGALTSFTPYQFQDYIETVAAPVGRIYFAGEYTATVHGWLDSTIKSGLTAARNVNRASQKPSRIHLINDNQL,228.75,2.359361102738486,s^(-1),wildtype,BRENDA, +train_WT_idx001821,train,kcat,esmc,5,WT,1821,1.1.1.37,Plasmodium falciparum,oxaloacetate,CC(C)C[C@H](N)C(=O)O,MNVFSIFSLVFLAAFGSCADDRRSALEECFREADYEEFLEIARNGLKKTSNPKHVVVVGAGMAGLSAAYVLAGAGHRVTLLEASDRVGGRVNTYRDEKEGWYVNMGPMRLPERHRIVRTYIAKFGLKLNEFFQENENAWYFIRNIRKRVWEVKKDPGVFKYPVKPSEEGKSASQLYRESLKKVIEELKRTNCSYILDKYDTYSTKEYLIKEGNLSRGAVDMIGDLLNEDSSYYLSFIESLKNDDLFSYEKRFDEISDGFDQLPKSMHQAIAEMVHLNAQVIKIQRDAEKVRVAYQTPAKTLSYVTADYVIVCATSRAVRRISFEPPLPPKKAHALRSIHYKSATKIFLTCTRKFWEADGIHGGKSTTDLPSRFIYYPNHNFTSGVGVIVAYVLADDSDFFQALDIKTSADIVINDLSLIHQLPKNEIQALCYPSLIKKWSLDKYTMGALTSFTPYQFQDYIETVAAPVGRIYFAGEYTATVHGWLDSTIKSGLTAARNVNRASQKPSRIHLINDNQL,1025.05,3.0107450499717583,s^(-1),wildtype,SABIO, +train_WT_idx001822,train,kcat,esmc,5,WT,1822,1.1.1.37,Plasmodium falciparum,oxaloacetate,CC[C@H](C)[C@H](N)C(=O)O,MNVFSIFSLVFLAAFGSCADDRRSALEECFREADYEEFLEIARNGLKKTSNPKHVVVVGAGMAGLSAAYVLAGAGHRVTLLEASDRVGGRVNTYRDEKEGWYVNMGPMRLPERHRIVRTYIAKFGLKLNEFFQENENAWYFIRNIRKRVWEVKKDPGVFKYPVKPSEEGKSASQLYRESLKKVIEELKRTNCSYILDKYDTYSTKEYLIKEGNLSRGAVDMIGDLLNEDSSYYLSFIESLKNDDLFSYEKRFDEISDGFDQLPKSMHQAIAEMVHLNAQVIKIQRDAEKVRVAYQTPAKTLSYVTADYVIVCATSRAVRRISFEPPLPPKKAHALRSIHYKSATKIFLTCTRKFWEADGIHGGKSTTDLPSRFIYYPNHNFTSGVGVIVAYVLADDSDFFQALDIKTSADIVINDLSLIHQLPKNEIQALCYPSLIKKWSLDKYTMGALTSFTPYQFQDYIETVAAPVGRIYFAGEYTATVHGWLDSTIKSGLTAARNVNRASQKPSRIHLINDNQL,66.7,1.824125833916549,s^(-1),wildtype,BRENDA, +train_WT_idx001823,train,kcat,esmc,5,WT,1823,1.1.1.37,Plasmodium falciparum,oxaloacetate,N=C(O)CC[C@H](N)C(=O)O,MNVFSIFSLVFLAAFGSCADDRRSALEECFREADYEEFLEIARNGLKKTSNPKHVVVVGAGMAGLSAAYVLAGAGHRVTLLEASDRVGGRVNTYRDEKEGWYVNMGPMRLPERHRIVRTYIAKFGLKLNEFFQENENAWYFIRNIRKRVWEVKKDPGVFKYPVKPSEEGKSASQLYRESLKKVIEELKRTNCSYILDKYDTYSTKEYLIKEGNLSRGAVDMIGDLLNEDSSYYLSFIESLKNDDLFSYEKRFDEISDGFDQLPKSMHQAIAEMVHLNAQVIKIQRDAEKVRVAYQTPAKTLSYVTADYVIVCATSRAVRRISFEPPLPPKKAHALRSIHYKSATKIFLTCTRKFWEADGIHGGKSTTDLPSRFIYYPNHNFTSGVGVIVAYVLADDSDFFQALDIKTSADIVINDLSLIHQLPKNEIQALCYPSLIKKWSLDKYTMGALTSFTPYQFQDYIETVAAPVGRIYFAGEYTATVHGWLDSTIKSGLTAARNVNRASQKPSRIHLINDNQL,430.4,2.6338722626583326,s^(-1),wildtype,BRENDA, +train_WT_idx001824,train,kcat,esmc,5,WT,1824,1.1.1.37,Thermus thermophilus,nadh,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MNVFSIFSLVFLAAFGSCADDRRSALEECFREADYEEFLEIARNGLKKTSNPKHVVVVGAGMAGLSAAYVLAGAGHRVTLLEASDRVGGRVNTYRDEKEGWYVNMGPMRLPERHRIVRTYIAKFGLKLNEFFQENENAWYFIRNIRKRVWEVKKDPGVFKYPVKPSEEGKSASQLYRESLKKVIEELKRTNCSYILDKYDTYSTKEYLIKEGNLSRGAVDMIGDLLNEDSSYYLSFIESLKNDDLFSYEKRFDEISDGFDQLPKSMHQAIAEMVHLNAQVIKIQRDAEKVRVAYQTPAKTLSYVTADYVIVCATSRAVRRISFEPPLPPKKAHALRSIHYKSATKIFLTCTRKFWEADGIHGGKSTTDLPSRFIYYPNHNFTSGVGVIVAYVLADDSDFFQALDIKTSADIVINDLSLIHQLPKNEIQALCYPSLIKKWSLDKYTMGALTSFTPYQFQDYIETVAAPVGRIYFAGEYTATVHGWLDSTIKSGLTAARNVNRASQKPSRIHLINDNQL,98.82,1.994844849553398,s^(-1),wildtype,SABIO, +train_WT_idx001825,train,kcat,esmc,5,WT,1825,1.1.1.37,Thermus thermophilus,nadh,N[C@@H](CCC(=O)O)C(=O)O,MNVFSIFSLVFLAAFGSCADDRRSALEECFREADYEEFLEIARNGLKKTSNPKHVVVVGAGMAGLSAAYVLAGAGHRVTLLEASDRVGGRVNTYRDEKEGWYVNMGPMRLPERHRIVRTYIAKFGLKLNEFFQENENAWYFIRNIRKRVWEVKKDPGVFKYPVKPSEEGKSASQLYRESLKKVIEELKRTNCSYILDKYDTYSTKEYLIKEGNLSRGAVDMIGDLLNEDSSYYLSFIESLKNDDLFSYEKRFDEISDGFDQLPKSMHQAIAEMVHLNAQVIKIQRDAEKVRVAYQTPAKTLSYVTADYVIVCATSRAVRRISFEPPLPPKKAHALRSIHYKSATKIFLTCTRKFWEADGIHGGKSTTDLPSRFIYYPNHNFTSGVGVIVAYVLADDSDFFQALDIKTSADIVINDLSLIHQLPKNEIQALCYPSLIKKWSLDKYTMGALTSFTPYQFQDYIETVAAPVGRIYFAGEYTATVHGWLDSTIKSGLTAARNVNRASQKPSRIHLINDNQL,790.53,2.897918355719508,s^(-1),wildtype,SABIO, +train_WT_idx001826,train,kcat,esmc,5,WT,1826,1.1.1.37,Thermus thermophilus,nadph,N[C@@H](Cc1ccccc1)C(=O)O,MNVFSIFSLVFLAAFGSCADDRRSALEECFREADYEEFLEIARNGLKKTSNPKHVVVVGAGMAGLSAAYVLAGAGHRVTLLEASDRVGGRVNTYRDEKEGWYVNMGPMRLPERHRIVRTYIAKFGLKLNEFFQENENAWYFIRNIRKRVWEVKKDPGVFKYPVKPSEEGKSASQLYRESLKKVIEELKRTNCSYILDKYDTYSTKEYLIKEGNLSRGAVDMIGDLLNEDSSYYLSFIESLKNDDLFSYEKRFDEISDGFDQLPKSMHQAIAEMVHLNAQVIKIQRDAEKVRVAYQTPAKTLSYVTADYVIVCATSRAVRRISFEPPLPPKKAHALRSIHYKSATKIFLTCTRKFWEADGIHGGKSTTDLPSRFIYYPNHNFTSGVGVIVAYVLADDSDFFQALDIKTSADIVINDLSLIHQLPKNEIQALCYPSLIKKWSLDKYTMGALTSFTPYQFQDYIETVAAPVGRIYFAGEYTATVHGWLDSTIKSGLTAARNVNRASQKPSRIHLINDNQL,142.62,2.154180432111824,s^(-1),wildtype,SABIO, +train_WT_idx001827,train,kcat,esmc,5,WT,1827,1.1.1.37,Thermus thermophilus,deamino-nadh,N[C@@H](CC(=O)O)C(=O)O,MNVFSIFSLVFLAAFGSCADDRRSALEECFREADYEEFLEIARNGLKKTSNPKHVVVVGAGMAGLSAAYVLAGAGHRVTLLEASDRVGGRVNTYRDEKEGWYVNMGPMRLPERHRIVRTYIAKFGLKLNEFFQENENAWYFIRNIRKRVWEVKKDPGVFKYPVKPSEEGKSASQLYRESLKKVIEELKRTNCSYILDKYDTYSTKEYLIKEGNLSRGAVDMIGDLLNEDSSYYLSFIESLKNDDLFSYEKRFDEISDGFDQLPKSMHQAIAEMVHLNAQVIKIQRDAEKVRVAYQTPAKTLSYVTADYVIVCATSRAVRRISFEPPLPPKKAHALRSIHYKSATKIFLTCTRKFWEADGIHGGKSTTDLPSRFIYYPNHNFTSGVGVIVAYVLADDSDFFQALDIKTSADIVINDLSLIHQLPKNEIQALCYPSLIKKWSLDKYTMGALTSFTPYQFQDYIETVAAPVGRIYFAGEYTATVHGWLDSTIKSGLTAARNVNRASQKPSRIHLINDNQL,47.49,1.6766021695820184,s^(-1),wildtype,SABIO, +train_WT_idx001828,train,kcat,esmc,5,WT,1828,1.1.1.37,Trypanosoma cruzi,nadh,NCCc1ccc(O)cc1,KFALFSVLTLLSFHAVFSFTPLHTQHPLDPITKEEFLAVQTIVQNKYPISNNKLAFHYIGVDDPEKDLVLKYETSPTLISIPRKIFVVAIINSQTHEILIDLTIKSIVSDNIHNGYGFPVLSAAEQFLAIDLPLKYPPFIASVNKRGLNISEIVCSSFTMGWFGEEKNSRTVRVDCFMKESTVNIYVRPITGITIVADLDLMKIVEYHDRDTEAVPTAENTEYQVSKQSPPFGPKQHSLTSHQPQGPGFQINGTSVSWANWKFHIGFDVRAGIVISLASIYDLEKHKSRRVLYKGYISELFVPYQDPTEEFYFKTFFDSGEFGFGLSTVSLIPNRDCPPHAQFIDTYIHSADGTPIFLENAICVFEQYGNIMWRHTETGIPNESIEESRTEVDLAIRTVVTVGNYDNVLDWEFKTSGWMKPSIALSGILEIKGTNIKHKDEIKEEIHGKLVSANSIGIYHDHFYIYYLDFDIDGTQNSFEKTSLKTVRIVDGGSKRKSYWTTETQTAKTESDAKITIGLAPAELVVVNPNIKTAVGNEVGYRLIPAIPAHPLLTEDDYPQIRGAFTNYNVWVTPYNRTEKWAGGLYVDHSRGDDTLAVWTKKNREIVNKDIVMWHVVGIHHVPAQEDFPIMPLLSTSFELRPTNFFERNPVLKTLPPRDFTWPGCSN,12.8,1.1072099696478683,s^(-1),wildtype,SABIO, +train_WT_idx001829,train,kcat,esmc,5,WT,1829,1.1.1.37,Trypanosoma cruzi,nadh,COc1ccc(CCN)cc1,KFALFSVLTLLSFHAVFSFTPLHTQHPLDPITKEEFLAVQTIVQNKYPISNNKLAFHYIGVDDPEKDLVLKYETSPTLISIPRKIFVVAIINSQTHEILIDLTIKSIVSDNIHNGYGFPVLSAAEQFLAIDLPLKYPPFIASVNKRGLNISEIVCSSFTMGWFGEEKNSRTVRVDCFMKESTVNIYVRPITGITIVADLDLMKIVEYHDRDTEAVPTAENTEYQVSKQSPPFGPKQHSLTSHQPQGPGFQINGTSVSWANWKFHIGFDVRAGIVISLASIYDLEKHKSRRVLYKGYISELFVPYQDPTEEFYFKTFFDSGEFGFGLSTVSLIPNRDCPPHAQFIDTYIHSADGTPIFLENAICVFEQYGNIMWRHTETGIPNESIEESRTEVDLAIRTVVTVGNYDNVLDWEFKTSGWMKPSIALSGILEIKGTNIKHKDEIKEEIHGKLVSANSIGIYHDHFYIYYLDFDIDGTQNSFEKTSLKTVRIVDGGSKRKSYWTTETQTAKTESDAKITIGLAPAELVVVNPNIKTAVGNEVGYRLIPAIPAHPLLTEDDYPQIRGAFTNYNVWVTPYNRTEKWAGGLYVDHSRGDDTLAVWTKKNREIVNKDIVMWHVVGIHHVPAQEDFPIMPLLSTSFELRPTNFFERNPVLKTLPPRDFTWPGCSN,15.3,1.1846914308175989,s^(-1),wildtype,SABIO, +train_WT_idx001831,train,kcat,esmc,5,WT,1831,1.1.1.37,Trypanosoma cruzi,3-(4-hydroxyphenyl)pyruvate,O=C(O)[C@H]1CCCN1,MRVVVIGAGVIGLSTALCIHERYHSVLQPLDVKVYADRFTPFTTTDVAAGLWQPYTSEPSNPQEANWNQQTFNYLLSHIGSPNAANMGLTPVSGYNLFREAVPDPYWKDMVLGFRKLTPRELDMFPDYRYGWFNTSLILEGRKYLQWLTERLTERGVKFFLRKVESFEEVARGGADVIINCTGVWAGVLQPDPLLQPGRGQIIKVDAPWLKNFIITHDLERGIYNSPYIIPGLQAVTLGGTFQVGNWNEINNIQDHNTIWEGCCRLEPTLKDAKIVGEYTGFRPVRPQVRLEREQLRFGSSNTEVIHNYGHGGYGLTIHWGCALEVAKLFGKVLEERNLLTMPPSHL,10.33333,1.0142402990195936,s^(-1),wildtype,SABIO, +train_WT_idx001833,train,kcat,esmc,5,WT,1833,1.1.1.37,Trypanosoma cruzi,3-(4-hydroxyphenyl)lactate,N[C@H](Cc1ccccc1)C(=O)O,MRVVVIGAGVIGLSTALCIHERYHSVLQPLDVKVYADRFTPFTTTDVAAGLWQPYTSEPSNPQEANWNQQTFNYLLSHIGSPNAANMGLTPVSGYNLFREAVPDPYWKDMVLGFRKLTPRELDMFPDYRYGWFNTSLILEGRKYLQWLTERLTERGVKFFLRKVESFEEVARGGADVIINCTGVWAGVLQPDPLLQPGRGQIIKVDAPWLKNFIITHDLERGIYNSPYIIPGLQAVTLGGTFQVGNWNEINNIQDHNTIWEGCCRLEPTLKDAKIVGEYTGFRPVRPQVRLEREQLRFGSSNTEVIHNYGHGGYGLTIHWGCALEVAKLFGKVLEERNLLTMPPSHL,10.928335,1.0385539995165836,s^(-1),wildtype,SABIO, +train_WT_idx001835,train,kcat,esmc,5,WT,1835,1.1.1.37,Trypanosoma cruzi,nad+,Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C,MRVVVIGAGVIGLSTALCIHERYHSVLQPLDVKVYADRFTPFTTTDVAAGLWQPYTSEPSNPQEANWNQQTFNYLLSHIGSPNAANMGLTPVSGYNLFREAVPDPYWKDMVLGFRKLTPRELDMFPDYRYGWFNTSLILEGRKYLQWLTERLTERGVKFFLRKVESFEEVARGGADVIINCTGVWAGVLQPDPLLQPGRGQIIKVDAPWLKNFIITHDLERGIYNSPYIIPGLQAVTLGGTFQVGNWNEINNIQDHNTIWEGCCRLEPTLKDAKIVGEYTGFRPVRPQVRLEREQLRFGSSNTEVIHNYGHGGYGLTIHWGCALEVAKLFGKVLEERNLLTMPPSHL,21.0,1.3222192947339193,s^(-1),wildtype,SABIO, +train_WT_idx001836,train,kcat,esmc,5,WT,1836,1.1.1.37,Trypanosoma cruzi,nad+,O=O,MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL,189.4,2.2773799746672547,s^(-1),wildtype,SABIO, +train_WT_idx001837,train,kcat,esmc,5,WT,1837,1.1.1.37,Trypanosoma cruzi,nad+,N[C@H](CCC(=O)O)C(=O)O,MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL,30.5,1.4842998393467859,s^(-1),wildtype,SABIO, +train_WT_idx001838,train,kcat,esmc,5,WT,1838,1.1.1.37,Sus scrofa,oxaloacetate,C[C@@H](N)C(=O)O,MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL,347.5,2.540954808926133,s^(-1),wildtype,SABIO, +train_WT_idx001840,train,kcat,esmc,5,WT,1840,1.1.1.370,Paracoccus laeviglucosivorans,nad+,N=C(O)C[C@@H](N)C(=O)O,MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL,660.833335,2.8200919423652993,s^(-1),wildtype,SABIO, +train_WT_idx001841,train,kcat,esmc,5,WT,1841,1.1.1.370,Paracoccus laeviglucosivorans,d-glucose,N=C(O)CC[C@@H](N)C(=O)O,MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL,576.958335,2.7611444517468358,s^(-1),wildtype,SABIO, +train_WT_idx001842,train,kcat,esmc,5,WT,1842,1.1.1.370,Paracoccus laeviglucosivorans,scyllo-inositol,CSCC[C@@H](N)C(=O)O,MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL,2338.333335,3.3689064209542634,s^(-1),wildtype,SABIO, +train_WT_idx001843,train,kcat,esmc,5,WT,1843,1.1.1.370,Paracoccus laeviglucosivorans,scyllo-inositol,C[C@@H](N)C(=O)O,MRVCIIGAGVIGHSTAQSIYQHFHDRIAPLTIEVYADVFTPLTTSDGAAGLWQPYLYDKGNVQETKWNKETFQYLLSCLSSPDSVRMGIFLQSGYNLCTEPLPDPSFKDTVLGFRKLTQRELDMFPGYSFGWFNTALMVEGKTYLPWLMDWLRQRKVKFYQRKIGSFKELADIGADVIINCSGVRSGDLQPDPELQPGRGQIIKVDAPWLKHWILTHDSSSGVYNSPYIIPGSRLVTVGGVFQIGNWNLQNSSVDHKGIWEAACKLDPSLQHARIVEDWTGLRPARSKVRLERETIRSGPTSFEVIHNYGHGGFGLTIHRGCAEEAARLFGQILEQKGLLAHSKSRL,190.0,2.278753600952829,s^(-1),wildtype,SABIO, +train_WT_idx001844,train,kcat,esmc,5,WT,1844,1.1.1.370,Paracoccus laeviglucosivorans,scyllo-inositol,N[C@H](Cc1ccccc1)C(=O)O,MRVCIIGAGVIGHSTAQSIYQHFHDRIAPLTIEVYADVFTPLTTSDGAAGLWQPYLYDKGNVQETKWNKETFQYLLSCLSSPDSVRMGIFLQSGYNLCTEPLPDPSFKDTVLGFRKLTQRELDMFPGYSFGWFNTALMVEGKTYLPWLMDWLRQRKVKFYQRKIGSFKELADIGADVIINCSGVRSGDLQPDPELQPGRGQIIKVDAPWLKHWILTHDSSSGVYNSPYIIPGSRLVTVGGVFQIGNWNLQNSSVDHKGIWEAACKLDPSLQHARIVEDWTGLRPARSKVRLERETIRSGPTSFEVIHNYGHGGFGLTIHRGCAEEAARLFGQILEQKGLLAHSKSRL,119.0,2.0755469613925306,s^(-1),wildtype,BRENDA, +train_WT_idx001845,train,kcat,esmc,5,WT,1845,1.1.1.370,Paracoccus laeviglucosivorans,scyllo-inositol,NCCCC[C@@H](N)C(=O)O,MRVCIIGAGVIGHSTAQSIYQHFHDRIAPLTIEVYADVFTPLTTSDGAAGLWQPYLYDKGNVQETKWNKETFQYLLSCLSSPDSVRMGIFLQSGYNLCTEPLPDPSFKDTVLGFRKLTQRELDMFPGYSFGWFNTALMVEGKTYLPWLMDWLRQRKVKFYQRKIGSFKELADIGADVIINCSGVRSGDLQPDPELQPGRGQIIKVDAPWLKHWILTHDSSSGVYNSPYIIPGSRLVTVGGVFQIGNWNLQNSSVDHKGIWEAACKLDPSLQHARIVEDWTGLRPARSKVRLERETIRSGPTSFEVIHNYGHGGFGLTIHRGCAEEAARLFGQILEQKGLLAHSKSRL,42.3,1.6263403673750423,s^(-1),wildtype,BRENDA, +train_WT_idx001846,train,kcat,esmc,5,WT,1846,1.1.1.372,Homo sapiens,glyceraldehyde,N[C@H](CO)C(=O)O,MRVCIIGAGVIGHSTAQSIYQHFHDRIAPLTIEVYADVFTPLTTSDGAAGLWQPYLYDKGNVQETKWNKETFQYLLSCLSSPDSVRMGIFLQSGYNLCTEPLPDPSFKDTVLGFRKLTQRELDMFPGYSFGWFNTALMVEGKTYLPWLMDWLRQRKVKFYQRKIGSFKELADIGADVIINCSGVRSGDLQPDPELQPGRGQIIKVDAPWLKHWILTHDSSSGVYNSPYIIPGSRLVTVGGVFQIGNWNLQNSSVDHKGIWEAACKLDPSLQHARIVEDWTGLRPARSKVRLERETIRSGPTSFEVIHNYGHGGFGLTIHRGCAEEAARLFGQILEQKGLLAHSKSRL,34.5,1.5378190950732742,s^(-1),wildtype,SABIO, +train_WT_idx001847,train,kcat,esmc,5,WT,1847,1.1.1.376,Azospirillum brasilense,l-arabinose,CSCC[C@@H](N)C(=O)O,MPKIAVLGAGINGIASALAIQERLPNCEVTIIAEKFSPNTTSDVAAGLIEPFLCDDDVDRIINWTSATISRIHEYQADGNPGAEEQSGYWLQSVKSEPKWLKLMKNVHILTDAEMKQVARRPEHKFGIFYTTWYLEPTPYIKWCTDKFLKNGGKFKKQKIENIDDVARSYDVTVNCTGLGSRALIGDKEVYPTRGQILKVSCPRVKHFFIDDKYYALLNDSTITLGGTFEAHQWDLTINSELSQKILKENIHNIPSLRTAQILSSHVDMRPSRGTVRLQAELGRSLVHNYGHGGSGITLHWGCALECAEIVENVLKMKKSKL,4.98,0.6972293427597176,s^(-1),wildtype,SABIO, +train_WT_idx001848,train,kcat,esmc,5,WT,1848,1.1.1.376,Azospirillum brasilense,l-arabinose,O=O,MAKIVVIGAGVAGLTTALQLLRKGHEVTIVSEFTPGDLSIGYTSPWAGANWLTFYDGGKLADYDAVSYPILRELARSSPEAGIRLISQRSHVLKRDLPKLEVAMSAICQRNPWFKNTVDSFEIIEDRSRIVHDDVAYLVEFRSVCIHTGVYLNWLMSQCLSLGATVVKRRVNHIKDANLLHSSGSRPDVIVNCSGLFARFLGGVEDKKMYPIRGQVVLVRNSLPFMASFSSTPEKENEDEALYIMTRFDGTSIIGGCFQPNNWSSEPDPSLTHRILSRALDRFPELTKDGPLDIVRECVGHRPGREGGPRVELEKIPGVGFVVHNYGAAGAGYQSSYGMADEAVSYVERALTRPNL,52.5,1.7201593034059568,s^(-1),wildtype,SABIO, +train_WT_idx001849,train,kcat,esmc,5,WT,1849,1.1.1.376,Azospirillum brasilense,l-arabinose,C[C@@H](N)C(=O)O,MPKIAVLGAGINGIASALAIQERLPNCEVTIIAEKFSPNTTSDVAAGLIEPFLCDDDVDRIINWTSATISRIHEYQADGNPGAEEQSGYWLQSVKSEPKWLKLMKNVHILTDAEMKQVARRPEHKFGIFYTTWYLEPTPYIKWCTDKFLKNGGKFKKQKIENIDDVARSYDVTVNCTGLGSRALIGDKEVYPTRGQILKVSCPRVKHFFIDDKYYALLNDSTITLGGTFEAHQWDLTINSELSQKILKENIHNIPSLRTAQILSSHVDMRPSRGTVRLQAELGRSLVHNYGHGGSGITLHWGCALECAEIVENVLKMKKSKL,14.9,1.173186268412274,s^(-1),wildtype,SABIO, +train_WT_idx001850,train,kcat,esmc,5,WT,1850,1.1.1.376,Azospirillum brasilense,l-arabinose,N[C@H](Cc1ccccc1)C(=O)O,MRVVVIGAGVIGLSTALCIHERYHSVLQPLDIKVYADRFTPLTTTDVAAGLWQPYLSDPNNPQEADWSQQTFDYLLSHVHSPNAENLGLFLISGYNLFHEAIPDPSWKDTVLGFRKLTPRELDMFPDYGYGWFHTSLILEGKNYLQWLTERLTERGVKFFQRKVESFEEVAREGADVIVNCTGVWAGALQRDPLLQPGRGQIMKVDAPWMKHFILTHDPERGIYNSPYIIPGTQTVTLGGIFQLGNWSELNNIQDHNTIWEGCCRLEPTLKNARIIGERTGFRPVRPQIRLEREQLRTGPSNTEVIHNYGHGGYGLTIHWGCALEAAKLFGRILEEKKLSRMPPSHL,15.5,1.1903316981702914,s^(-1),wildtype,SABIO, +train_WT_idx001851,train,kcat,esmc,5,WT,1851,1.1.1.376,Azospirillum brasilense,l-arabinose,N[C@H](CO)C(=O)O,MRVVVIGAGVIGLSTALCIHERYHSVLQPLDIKVYADRFTPLTTTDVAAGLWQPYLSDPNNPQEADWSQQTFDYLLSHVHSPNAENLGLFLISGYNLFHEAIPDPSWKDTVLGFRKLTPRELDMFPDYGYGWFHTSLILEGKNYLQWLTERLTERGVKFFQRKVESFEEVAREGADVIVNCTGVWAGALQRDPLLQPGRGQIMKVDAPWMKHFILTHDPERGIYNSPYIIPGTQTVTLGGIFQLGNWSELNNIQDHNTIWEGCCRLEPTLKNARIIGERTGFRPVRPQIRLEREQLRTGPSNTEVIHNYGHGGYGLTIHWGCALEAAKLFGRILEEKKLSRMPPSHL,4.0,0.6020599913279624,s^(-1),wildtype,SABIO, +train_WT_idx001852,train,kcat,esmc,5,WT,1852,1.1.1.376,Azospirillum brasilense,l-arabinose,Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C,MRVVVIGAGVIGLSTALCIHERYHSVLQPLDIKVYADRFTPLTTTDVAAGLWQPYLSDPNNPQEADWSQQTFDYLLSHVHSPNAENLGLFLISGYNLFHEAIPDPSWKDTVLGFRKLTPRELDMFPDYGYGWFHTSLILEGKNYLQWLTERLTERGVKFFQRKVESFEEVAREGADVIVNCTGVWAGALQRDPLLQPGRGQIMKVDAPWMKHFILTHDPERGIYNSPYIIPGTQTVTLGGIFQLGNWSELNNIQDHNTIWEGCCRLEPTLKNARIIGERTGFRPVRPQIRLEREQLRTGPSNTEVIHNYGHGGYGLTIHWGCALEAAKLFGRILEEKKLSRMPPSHL,11.003335,1.0415243353929042,s^(-1),wildtype,SABIO, +train_WT_idx001853,train,kcat,esmc,5,WT,1853,1.1.1.376,Azospirillum brasilense,l-arabinose,Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C,MPKIAVLGAGINGIASALAIQERLPNCEVTIIAEKFSPNTTSDVAAGLIEPFLCDDDVDRIINWTSATISRIHEYQADGNPGAEEQSGYWLQSVKSEPKWLKLMKNVHILTDAEMKQVARRPEHKFGIFYTTWYLEPTPYIKWCTDKFLKNGGKFKKQKIENIDDVARSYDVTVNCTGLGSRALIGDKEVYPTRGQILKVSCPRVKHFFIDDKYYALLNDSTITLGGTFEAHQWDLTINSELSQKILKENIHNIPSLRTAQILSSHVDMRPSRGTVRLQAELGRSLVHNYGHGGSGITLHWGCALECAEIVENVLKMKKSKL,1.51,0.17897694729316943,s^(-1),wildtype,BRENDA, +train_WT_idx001854,train,kcat,esmc,5,WT,1854,1.1.1.376,Azospirillum brasilense,l-arabinose,N[C@H](Cc1cnc[nH]1)C(=O)O,MRVVVIGAGVIGLSTALCIHERYHSVLQPLDIKVYADRFTPLTTTDVAAGLWQPYLSDPNNPQEADWSQQTFDYLLSHVHSPNAENLGLFLISGYNLFHEAIPDPSWKDTVLGFRKLTPRELDMFPDYGYGWFHTSLILEGKNYLQWLTERLTERGVKFFQRKVESFEEVAREGADVIVNCTGVWAGALQRDPLLQPGRGQIMKVDAPWMKHFILTHDPERGIYNSPYIIPGTQTVTLGGIFQLGNWSELNNIQDHNTIWEGCCRLEPTLKNARIIGERTGFRPVRPQIRLEREQLRTGPSNTEVIHNYGHGGYGLTIHWGCALEAAKLFGRILEEKKLSRMPPSHL,0.68,-0.16749108729376366,s^(-1),wildtype,BRENDA, +train_WT_idx001855,train,kcat,esmc,5,WT,1855,1.1.1.376,Azospirillum brasilense,l-arabinose,NCCc1c[nH]c2ccc(O)cc12,MTDLEKPNLAGHMFDVGLIGGGISGLAAAKLLSEYKINVLVLEARDRVGGRTYTVRNEHVKWVDVGGAYVGPTQNRILRLSKELGIETYKVNVNERLVQYVKGKTYPFRGAFPPVWNPLAYLDYNNLWRTMDEMGKEIPVDAPWQARHAQEWDKMTMKDLIDKICWTKTAREFAYLFVNINVTSEPHEVSALWFLWYVRQCGGTARIFSVTNGGQERKFVGGSGQVSEQIMGLLGDKVKLSSPVTYIDQTDDNIIVETLNHEHYECKYVISAIPPILTAKIHFKPELPPERNQLIQRLPMGAVIKCMVYYKEAFWKKKDYCGCMIIEDEEAPIAITLDDTKPDGSLPAIMGFILARKADRQAKLHKDIRKRKICELYAKVLGSQEALYPVHYEEKNWCEEQYSGGCYTAYFPPGIMTQYGRVIRQPVGRIYFAGTETATQWSGYMEGAVEAGERAAREVLNALGKVAKKDIWVEEPESKDVPAIEITHTFLERNLPSVPGLLKITGVSTSVALLCFVLYKIKKLPC,2.990006333335,0.4756721082339713,s^(-1),wildtype,BRENDA, +train_WT_idx001857,train,kcat,esmc,5,WT,1857,1.1.1.376,Azospirillum brasilense,nadp+,Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C,MSDNDELQQIAHLRREYTKGGLRRRDLPADPLTLFERWLSQACEAKLADPTAMVVATVDEHGQPYQRIVLLKHYDEKGMVFYTNLGSRKAHQIENNPRVSLLFPWHTLERQVMVIGKAERLSTLEVMKYFHSRPRDSQIGAWVSKQSSRISARGILESKFLELKQKFQQGEVPLPSFWGGFRVSLEQIEFWQGGEHRLHDRFLYQRENDAWKIDRLAP,1.72,0.23552844690754893,s^(-1),wildtype,SABIO, +train_WT_idx001858,train,kcat,esmc,5,WT,1858,1.1.1.376,Azospirillum brasilense,nadp+,CN,MLGNFRFDDMVEKLSRRVAGQTSRRSVIGKLGTAMLGIGLVPLLPVDRRGRVSRANAADAPAGTDPRAKWVPQDNDIQACDYWRHCSIDGNICDCSGGSLTNCPPGTKLATASWVASCYNPTDGQSYLIAYRDCCGYNVSGRCPCLNTEGELPVYRPEFANDIIWCFGAEDDAMTYHCTISPIVGKAS,30.0,1.4771212547196624,s^(-1),wildtype,BRENDA, +train_WT_idx001859,train,kcat,esmc,5,WT,1859,1.1.1.376,Azospirillum brasilense,nadp+,CN,MALPPNFMPLFRASLIGLGLGCSALALAASAQDAPEAETQAQETQGQAAARAAAADLAAGQDDEPRILEAPAPDARRVYVNDPAHFAAVTQQFVIDGEAGRVIGMIDGGFLPNPVVADDGSFIAHASTVFSRIARGERTDYVEVFDPVTLLPTADIELPDAPRFLVGTYPWMTSLTPDGKTLLFYQFSPAPAVGVVDLEGKAFKRMLDVPDCYHIFPTAPDTFFMHCRDGSLAKVAFGTEGTPEITHTEVFHPEDEFLINHPAYSQKAGRLVWPTYTGKIHQIDLSSGDAKFLPAVEALTEAERADGWRPGGWQQVAYHRALDRIYLLVDQRDEWRHKTASRLLVVLDAKTGERLAKFEMGHEIDSINVSQDEKPLLYALSTGDKTLYIHDAESGEELRSVNQLGHGPQVITTADMG,30.0,1.4771212547196624,s^(-1),wildtype,BRENDA, +train_WT_idx001860,train,kcat,esmc,5,WT,1860,1.1.1.376,Azospirillum brasilense,d-talose,O=C([O-])C1=NCCC1,MTALSPIPVFDAADTAALLAYPALLATLGQAVADYAAGEIVSPERLVVPLQAGGVMLSMPSSARDLATHKLVNVCPGNGARGLPTILGQVTAYDASTGEMRFALDGPTVTGRRTAAVTALGIQALHGAAPRDILLIGTGKQAANHAEALAAIFPEARLHVRGTSADSAAAFCAAHRAQAPRLVPLDGDAIPDAIDVVVTLTTSRTPVYREAAREGRLVVGVGAFTADAAEIDANTVRASRLVVDDPAGARHEAGDLIVAQVDWQHVASLADVLGGTFDRSGPLLFKSVGCAAWDLAACRTARDALAARRAG,615.0,2.788875115775417,s^(-1),wildtype,SABIO, +train_WT_idx001861,train,kcat,esmc,5,WT,1861,1.1.1.376,Azospirillum brasilense,d-talose,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MTALSPIPVFDAADTAALLAYPALLATLGQAVADYAAGEIVSPERLVVPLQAGGVMLSMPSSARDLATHKLVNVCPGNGARGLPTILGQVTAYDASTGEMRFALDGPTVTGRRTAAVTALGIQALHGAAPRDILLIGTGKQAANHAEALAAIFPEARLHVRGTSADSAAAFCAAHRAQAPRLVPLDGDAIPDAIDVVVTLTTSRTPVYREAAREGRLVVGVGAFTADAAEIDANTVRASRLVVDDPAGARHEAGDLIVAQVDWQHVASLADVLGGTFDRSGPLLFKSVGCAAWDLAACRTARDALAARRAG,161.5,2.2081725266671217,s^(-1),wildtype,BRENDA, +train_WT_idx001862,train,kcat,esmc,5,WT,1862,1.1.1.376,Azospirillum brasilense,d-xylose,O=C(O)[C@@H]1CCCN1,MTALSPIPVFDAADTAALLAYPALLATLGQAVADYAAGEIVSPERLVVPLQAGGVMLSMPSSARDLATHKLVNVCPGNGARGLPTILGQVTAYDASTGEMRFALDGPTVTGRRTAAVTALGIQALHGAAPRDILLIGTGKQAANHAEALAAIFPEARLHVRGTSADSAAAFCAAHRAQAPRLVPLDGDAIPDAIDVVVTLTTSRTPVYREAAREGRLVVGVGAFTADAAEIDANTVRASRLVVDDPAGARHEAGDLIVAQVDWQHVASLADVLGGTFDRSGPLLFKSVGCAAWDLAACRTARDALAARRAG,4.2316665,0.6265114333851362,s^(-1),wildtype,SABIO, +train_WT_idx001864,train,kcat,esmc,5,WT,1864,1.1.1.376,Azospirillum brasilense,nad+,O=C(O)C1CSCN1,MSVGFIGAGQLAFALAKGFTAAGVLAAHKIMASSPDMDLATVSALRKMGVKLTPHNKETVQHSDVLFLAVKPHIIPFILDEIGADIEDRHIVVSCAAGVTISSIEKKLSAFRPAPRVIRCMTNTPVVVREGATVYATGTHAQVEDGRLMEQLLSSVGFCTEVEEDLIDAVTGLSGSGPAYAFTALDALADGGVKMGLPRRLAVRLGAQALLGAAKMLLHSEQHPGQLKDNVSSPGGATIHALHVLESGGFRSLLINAVEASCIRTRELQSMADQEQVSPAAIKKTILDKVKLDSPAGTALSPSGHTKLLPRSLAPAGKD,55.0,1.7403626894942439,s^(-1),wildtype,SABIO, +train_WT_idx001865,train,kcat,esmc,5,WT,1865,1.1.1.376,Azospirillum brasilense,nad+,N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21,MSKLISDAIAAEDASKWNTSYELYPPRSEKAEEDMMKVLVPNFMHQSPVFLDLTWGAGGRTSGTTMRLCKDLQHAHPDTPINMHITCTNTPKGLIKETLEFAKTHGIRNILALRGDPPSGEEFQVDPDGFACARDLVRYIRDTYGDYFCVSVAGYPEGHPSRIAENGTISHEDHQKELEYLKEKVDAGASFIITQLFYDASLYVKFVKRCREVGITVPILAGLLPITTYAGFVRMVSLCKTSVPSDVKKRVEELKENPDGLKEYGVEQCVQMIECIRASGLDYHHLHFYTLNNSAQIFKILKRLNALVE,11.1,1.0453229787866574,s^(-1),wildtype,BRENDA, +train_WT_idx001866,train,kcat,esmc,5,WT,1866,1.1.1.376,Azospirillum brasilense,nad+,CC1=CC(=O)c2ccccc2C1=O,MSFFHASQRDALNQSLAEVQGQINVSFEFFPPRTSEMEQTLWNSIDRLSSLKPKFVSVTYGANSGERDRTHSIIKGIKDRTGLEAAPHLTCIDATPDELRTIARDYWNNGIRHIVALRGDLPPGSGKPEMYASDLVTLLKEVADFDISVAAYPEVHPEAKSAQADLLNLKRKVDAGANRAITQFFFDVESYLRFRDRCVSAGIDVEIIPGILPVSNFKQAKKFADMTNVRIPAWMAQMFDGLDDDAETRKLVGANIAMDMVKILSREGVKDFHFYTLNRAEMSYAICHTLGVRPGL,3.2,0.505149978319906,s^(-1),wildtype,BRENDA, +train_WT_idx001867,train,kcat,esmc,5,WT,1867,1.1.1.38,Homo sapiens,l-malate,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MSFFHASQRDALNQSLAEVQGQINVSFEFFPPRTSEMEQTLWNSIDRLSSLKPKFVSVTYGANSGERDRTHSIIKGIKDRTGLEAAPHLTCIDATPDELRTIARDYWNNGIRHIVALRGDLPPGSGKPEMYASDLVTLLKEVADFDISVAAYPEVHPEAKSAQADLLNLKRKVDAGANRAITQFFFDVESYLRFRDRCVSAGIDVEIIPGILPVSNFKQAKKFADMTNVRIPAWMAQMFDGLDDDAETRKLVGANIAMDMVKILSREGVKDFHFYTLNRAEMSYAICHTLGVRPGL,55.0,1.7403626894942439,s^(-1),wildtype,SABIO, +train_WT_idx001869,train,kcat,esmc,5,WT,1869,1.1.1.38,Homo sapiens,l-malate,O=C([O-])C1=NCCC1,MIRMTLDEVRELAVRILRRHAFSEAHVQAVADTLVAGERDECASHGIWRLLGCIATLKAGKVSADAEPELHDIAPGLLRVDAHGGFSQCAFRLGLPHLLEKARSQGIAAMAVNRCVHFSALWVEVEALTEAGLVALATTPSHAWVAPAGGRKPIFGTNPIAFGWPRPDGPPFVFDFATSAVARGEIQLHERAGKPIPLGWGVDEQGEPTTDASAALRGAMLTFGGHKGSALAAMVELLAGPLIGDLTSAESLAYDEGSRSSPYGGELLIAIDPRRMLGASAEEHLARAETLFEGIVEQGARLPSQRRFEARERSARDGVTIPEALHRELLALLE,41.668335,1.6198061470913279,s^(-1),wildtype,SABIO, +train_WT_idx001870,train,kcat,esmc,5,WT,1870,1.1.1.38,Homo sapiens,l-malate,O=C(O)[C@@H]1CCCN1,MIRMTLDEVRELAVRILRRHAFSEAHVQAVADTLVAGERDECASHGIWRLLGCIATLKAGKVSADAEPELHDIAPGLLRVDAHGGFSQCAFRLGLPHLLEKARSQGIAAMAVNRCVHFSALWVEVEALTEAGLVALATTPSHAWVAPAGGRKPIFGTNPIAFGWPRPDGPPFVFDFATSAVARGEIQLHERAGKPIPLGWGVDEQGEPTTDASAALRGAMLTFGGHKGSALAAMVELLAGPLIGDLTSAESLAYDEGSRSSPYGGELLIAIDPRRMLGASAEEHLARAETLFEGIVEQGARLPSQRRFEARERSARDGVTIPEALHRELLALLE,3.4183335,0.5338144311594897,s^(-1),wildtype,SABIO, +train_WT_idx001871,train,kcat,esmc,5,WT,1871,1.1.1.38,Homo sapiens,l-malate,O=C(O)[C@@H]1CCCCN1,MIRMTLDEVRELAVRILRRHAFSEAHVQAVADTLVAGERDECASHGIWRLLGCIATLKAGKVSADAEPELHDIAPGLLRVDAHGGFSQCAFRLGLPHLLEKARSQGIAAMAVNRCVHFSALWVEVEALTEAGLVALATTPSHAWVAPAGGRKPIFGTNPIAFGWPRPDGPPFVFDFATSAVARGEIQLHERAGKPIPLGWGVDEQGEPTTDASAALRGAMLTFGGHKGSALAAMVELLAGPLIGDLTSAESLAYDEGSRSSPYGGELLIAIDPRRMLGASAEEHLARAETLFEGIVEQGARLPSQRRFEARERSARDGVTIPEALHRELLALLE,2.25,0.3521825181113625,s^(-1),wildtype,SABIO, 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sapiens,l-malate,N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2,MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPGRKNIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNSHSYCFEILERR,29.0,1.462397997898956,s^(-1),wildtype,SABIO, +train_WT_idx001875,train,kcat,esmc,5,WT,1875,1.1.1.38,Homo 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sapiens,l-malate,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MSPIPIIPFSEGEAVLDWIGLTDALAAGHLLPKAEIADTFLYRDPDTLLNRAAWIDGLGLAVKSATIFPGNTAQGLSSVNGGVTLYCDRTGTLEAIVDFHLVTKWKTAGDSLLAARRLARADSRTILIVGAGTQARALHSAYSALFPHAQFTVWNRTAQNAEQLAREIPGIAIAEDLETAVRAADIVTAATMTTTPLIHGAWLQPGQHIDLIGAYRPDMREVDDDALQRTRVFVDSLDTTVDHIGELKIPIAAGAFSADQIVADYYAPESFKRQGDDEITLFKNGGGAHLDLMTSRFILERWQAQSA,3.7,0.568201724066995,s^(-1),wildtype,SABIO, +train_WT_idx001906,train,kcat,esmc,5,WT,1906,1.1.1.39,Homo sapiens,l-malate,O=C([O-])C1=NCCC1,MSIEIIGPEAEAHLSWDGLTTALTQGHKLPRAEVADIFLYRGKDTVLSRAAWIDGLGQLVKTATIFPGNGAAGKPTVNGAVTLYSDRDGTLEALVDFHLVTKWKTAGDSLLAAKRLARRDSREILLVGAGNVARSMIEAYGSHFPDARFTVWNRSADKARAMEGPQVRATEDLEAAVRAADIICTATMSQEPVVKGEWLKPGTHLDLIGAYRPDMREVDDEALRRATVFVDSRKTTIGHIGEIQDPLDRGILTEADIRADYYDLASGLYARRSDEEITLAKNGGGAHLDLMTASYIAAMWRQR,66.0,1.8195439355418688,s^(-1),wildtype,SABIO, +train_WT_idx001908,train,kcat,esmc,5,WT,1908,1.1.1.39,Homo sapiens,nad+,O=C([O-])C1=NCCC1,MLVISANEQRNLVNMNEVIEYAALALKEFSAERTITPIRDSLPFANEQNTALIMPSVAEGLEALGLKVVTVVPENKKIGKKTINGIVMLSDFQTGEPLALLEGSYLTMIRTGALSGVATKHLARHNAKTLCIIGTGEQAKGIAEAVFAVRDIEKVILYNRTEEKAYAFSQYIQEKFNKPAYVYTSANEAISEADIIATTTNASTPVFSKKLQKGVHVNAVGSFRPSMQELPSHAIANATKVVVESKEAALEETGDLQVPIQEGLFKSSDIHAELGQIISGEKAGRESDEEVTVFKSVGLAVVDIIVAKYLYERAVERGVGERIEF,2.1,0.3222192947339193,s^(-1),wildtype,SABIO, +train_WT_idx001909,train,kcat,esmc,5,WT,1909,1.1.1.39,Homo sapiens,nad+,O=C([O-])C1=NCCC1,MLVISANEQRNLVNMNEVIAYAALALKEFSAERTITPIRGSLPFANEKNTALIMPSVAEGLEALGLKVVTVVPENKKIGKKTINGIVMLSDFQTGEPLALLEGSYLTMIRTGALSGVATKHLARHNAKTLCIIGTGEQAKGIAEAVFAVRDIEKVILYNRTEEKAYAFSQYIQEKFGKPAYVHTNANEAISEADIIVTTTNASTPVFSEKLQKGVHVNAVGSFKPSMQELPSHAIVGANKVVVESKEAALDETGDLQVPIKEGLFKANAIHAELGQIISGEKAGRENDEEITVFKSVGLAVVDIIVAKYLYEKAVESGVGNKIEF,11.0,1.0413926851582251,s^(-1),wildtype,SABIO, +train_WT_idx001912,train,kcat,esmc,5,WT,1912,1.1.1.399,Escherichia coli,nad+,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MTALSRIPAFDAAETAALLDYPALLATLTHTVAEYAAGEIVSPERLVVPLQGGGVMLSMPSSARDLASHKLVNVCPGNAARGLPTILGQVSAYDATTGEMRFVLDGPTVTGRRTAAITALGIQALHGAAPRDILLIGTGKQAANHAEALAAIFPDARLHVRGSRAGSAAAFCAAHRAQAPQLAPLDGDAIPDAIDVVVTLTTSRTPVYREAAREGRLVVGVGAFTADAAEIDADTVRHSRLVVDDPAGARHEAGDLIVAQVDWQRVASLADVLRGAFERSGPLLFKTVGCAAWDLAACRTARDALDARRGG,41.0,1.6127838567197355,s^(-1),wildtype,SABIO, +train_WT_idx001913,train,kcat,esmc,5,WT,1913,1.1.1.399,Escherichia coli,nadh,O=C([O-])C1=NCCC1,MTTAVLDAAQTARVTPFAELTDALRTAALDAAAGRIASPARLVVPLNEGGVMLSMPASAPDLAIHKLVTVCPRNRGSGLPTIQGQVSVVDPTTGAPLFALDGPTVTGRRTAAVTLLAMRTFLAAAPRDVLLIGTGTQAAHHVDALAALFPGVRVRVKARTAAQAAAFCERLRTVLPTLEPLGGDALPDALDAIITSTTSATPVYDEEARAGRLVVGVGAFTPEAAEVGARTIAGSALYVDDPAGARHEAGDLIVAGVDWARVRSLADALRAPAATRASASASTASDGPASGLPVFFKSVGCAAWDLAACRVAREFISRTRACT,203.0,2.307496037913213,s^(-1),wildtype,SABIO, 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cerevisiae,"erythro-2,3-butanediol",N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MKIISAEQVHQNLNFEELIPLLKQSFSRPFSMPQRQVYSLAPEQSENHDAFALLPSWNEEVIGNKAFTYFPDNAKKHDLPGLFSKIMLFKRQTGEPLALVDGTSVTYWRTAAISALASQLLSRKNSQHLMLFGTGNLASYLVKAHLTVRDIKQVTLWGRNAKKVSKLIADFSILYPAVTFKTSVDVNAEVASADIICCATGAKTPLFDGNSVSAGCHIDCLGNHMTDARECDTTTILRARVFVDSLTNTLNEAGELLIPMAEDAFNKDEIVGELADMCKTPSMLRQSSDEITLFKSVGTAISDLVAAHSVVEKLAD,0.08783333,-1.0563406516528613,s^(-1),wildtype,SABIO, +train_WT_idx001917,train,kcat,esmc,5,WT,1917,1.1.1.4,Saccharomyces cerevisiae,nad+,O=C(O)[C@@H]1CCCN1,MKIISAEQVHQNLNFEELIPLLKQSFSRPFSMPQRQVYSLAPEQSENHDAFALLPSWNEEVIGNKAFTYFPDNAKKHDLPGLFSKIMLFKRQTGEPLALVDGTSVTYWRTAAISALASQLLSRKNSQHLMLFGTGNLASYLVKAHLTVRDIKQVTLWGRNAKKVSKLIADFSILYPAVTFKTSVDVNAEVASADIICCATGAKTPLFDGNSVSAGCHIDCLGNHMTDARECDTTTILRARVFVDSLTNTLNEAGELLIPMAEDAFNKDEIVGELADMCKTPSMLRQSSDEITLFKSVGTAISDLVAAHSVVEKLAD,1.0891665,0.037094275076222406,s^(-1),wildtype,SABIO, 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mays,nadp+,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSAQIIDGKIISQTVRQEVAARVKARTDAGLRAPGLAVVLVGQDPASQIYVGSKRKACEEVGFISKSFDLPSSASEQQLLDLIDELNQDPTMDGILVQLPLPAGMDCTRILERIDPEKDVDGFHPYNVGRLSQRIPKLRSCTPKGIITLLERYNIEVRGKHAVIVGASNIVGRPMTLELLLAGATTTTCHRFTQDLEGHIRQADILVVAVGKPNFIPGGWIKEGATVIDVGINRLENGKLCGDVEFDVACQRAKYITPVPGGVGPMTVASLIENTLLACEQYHSA,113.0,2.05307844348342,s^(-1),wildtype,SABIO, +train_WT_idx001920,train,kcat,esmc,5,WT,1920,1.1.1.40,Zea mays,nadp+,N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21,MPSAQIIDGKAIAAAIRSELKDKVAALRELYGGRVPGLASIIVGQRMDSKKYVQLKHKAAAEVGMASFNVELPEDISQEVLEVNVEKLNNDPNCHGIIVQLPLPKHLNENRAIEKIHPHKDADALLPVNVGLLHYKGREPPFTPCTAKGVIVLLKRCGIEMAGKRAVVLGRSNIVGAPVAALLMKENATVTIVHSGTSTEDMIDYLRTADIVIAAMGQPGYVKGEWIKEGAAVVDVGTTPVPDPSRKDGYRLVGDVCFEEAAARAAWISPVPGGVGPMTIAMLLENTLEAFKAALGVS,14.0,1.146128035678238,s^(-1),wildtype,SABIO, +train_WT_idx001921,train,kcat,esmc,5,WT,1921,1.1.1.40,Zea mays,nadp+,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MPSAQIIDGKAIAAAIRSELKDKVAALRELYGGRVPGLASIIVGQRMDSKKYVQLKHKAAAEVGMASFNVELPEDISQEVLEVNVEKLNNDPNCHGIIVQLPLPKHLNENRAIEKIHPHKDADALLPVNVGLLHYKGREPPFTPCTAKGVIVLLKRCGIEMAGKRAVVLGRSNIVGAPVAALLMKENATVTIVHSGTSTEDMIDYLRTADIVIAAMGQPGYVKGEWIKEGAAVVDVGTTPVPDPSRKDGYRLVGDVCFEEAAARAAWISPVPGGVGPMTIAMLLENTLEAFKAALGVS,10.0,1.0,s^(-1),wildtype,SABIO, +train_WT_idx001922,train,kcat,esmc,5,WT,1922,1.1.1.40,Zea mays,nadp+,CC(=O)C(=O)[O-],MSKLLMIGTGPVAIQLANICYLKSDYEIDMVGRASTSEKSKRLYQAYKKEKQFEVKIQNEAHQHLEGKFEINRLYKDVKNVKGEYETVVMACTADAYYDTLQQLSLETLQSVKHVILISPTFGSQMIVEQFMSKFSQDIEVISFSTYLGDTRIVDKEAPNHVLTTGVKKKLYMGSTHSNSTMCQRISALAEQLKIQLEVVESPLHAETRNSSLYVHPPLFMNDFSLKAIFEGTDVPVYVYKLFPEGPITMTLIREMRLMWKEMMAILQAFRVPSVNLLQFMVKENYPVRPETLDEGDIEHFEILPDILQEYLLYVRYTAILIDPFSQPDENGHYFDFSAVPFKQVYKNEQDVVQIPRMPSEDYYRTAMIQHIGKMLGIKTPMIDQFLTRYEASCQAYKDMHQDQQLSSQFNTNLFEGDKALVTKFLEINRTLS,0.26,-0.585026652029182,s^(-1),wildtype,SABIO, +train_WT_idx001923,train,kcat,esmc,5,WT,1923,1.1.1.40,Zea mays,nadp+,N[C@@H](CCCCN[C@@H](CCC(=O)O)C(=O)O)C(=O)O,MAAVTLHLRAETKPLEARAALTPTTVKKLIAKGFKIYVEDSPQSTFNINEYRQAGAIIVPAGSWKTAPRDRIIIGLKEMPETDTFPLVHEHIQFAHCYKDQAGWQNVLMRFIKGHGTLYDLEFLENDQGRRVAAFGFYAGFAGAALGVRDWAFKQTHSDDEDLPAVSPYPNEKALVKDVTKDYKEALATGARKPTVLIIGALGRCGSGAIDLLHKVGIPDANILKWDIKETSRGGPFDEIPQADIFINCIYLSKPIAPFTNMEKLNNPNRRLRTVVDVSADTTNPHNPIPIYTVATVFNKPTVLVPTTAGPKLSVISIDHLPSLLPREASEFFSHDLLPSLELLPQRKTAPVWVRAKKLFDRHCARVKRSSRL,20.0,1.3010299956639813,s^(-1),wildtype,SABIO, +train_WT_idx001924,train,kcat,esmc,5,WT,1924,1.1.1.40,Zea mays,nadp+,NCCCC[C@H](N)C(=O)O,MAAVTLHLRAETKPLEARAALTPTTVKKLIAKGFKIYVEDSPQSTFNINEYRQAGAIIVPAGSWKTAPRDRIIIGLKEMPETDTFPLVHEHIQFAHCYKDQAGWQNVLMRFIKGHGTLYDLEFLENDQGRRVAAFGFYAGFAGAALGVRDWAFKQTHSDDEDLPAVSPYPNEKALVKDVTKDYKEALATGARKPTVLIIGALGRCGSGAIDLLHKVGIPDANILKWDIKETSRGGPFDEIPQADIFINCIYLSKPIAPFTNMEKLNNPNRRLRTVVDVSADTTNPHNPIPIYTVATVFNKPTVLVPTTAGPKLSVISIDHLPSLLPREASEFFSHDLLPSLELLPQRKTAPVWVRAKKLFDRHCARVKRSSRL,20.0,1.3010299956639813,s^(-1),wildtype,SABIO, +train_WT_idx001925,train,kcat,esmc,5,WT,1925,1.1.1.40,Zea mays,nadp+,O=C(O)CCC(=O)C(=O)O,MAAVTLHLRAETKPLEARAALTPTTVKKLIAKGFKIYVEDSPQSTFNINEYRQAGAIIVPAGSWKTAPRDRIIIGLKEMPETDTFPLVHEHIQFAHCYKDQAGWQNVLMRFIKGHGTLYDLEFLENDQGRRVAAFGFYAGFAGAALGVRDWAFKQTHSDDEDLPAVSPYPNEKALVKDVTKDYKEALATGARKPTVLIIGALGRCGSGAIDLLHKVGIPDANILKWDIKETSRGGPFDEIPQADIFINCIYLSKPIAPFTNMEKLNNPNRRLRTVVDVSADTTNPHNPIPIYTVATVFNKPTVLVPTTAGPKLSVISIDHLPSLLPREASEFFSHDLLPSLELLPQRKTAPVWVRAKKLFDRHCARVKRSSRL,20.0,1.3010299956639813,s^(-1),wildtype,SABIO, +train_WT_idx001926,train,kcat,esmc,5,WT,1926,1.1.1.40,Zea mays,nadp+,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MAAVTLHLRAETKPLEARAALTPTTVKKLIAKGFKIYVEDSPQSTFNINEYRQAGAIIVPAGSWKTAPRDRIIIGLKEMPETDTFPLVHEHIQFAHCYKDQAGWQNVLMRFIKGHGTLYDLEFLENDQGRRVAAFGFYAGFAGAALGVRDWAFKQTHSDDEDLPAVSPYPNEKALVKDVTKDYKEALATGARKPTVLIIGALGRCGSGAIDLLHKVGIPDANILKWDIKETSRGGPFDEIPQADIFINCIYLSKPIAPFTNMEKLNNPNRRLRTVVDVSADTTNPHNPIPIYTVATVFNKPTVLVPTTAGPKLSVISIDHLPSLLPREASEFFSHDLLPSLELLPQRKTAPVWVRAKKLFDRHCARVKRSSRL,20.0,1.3010299956639813,s^(-1),wildtype,SABIO, +train_WT_idx001927,train,kcat,esmc,5,WT,1927,1.1.1.40,Zea mays,nadp+,CC(C)C[C@H](N)C(=O)O,MAAVTLHLRAETKPLEARAALTPTTVKKLIAKGFKIYVEDSPQSTFNINEYRQAGAIIVPAGSWKTAPRDRIIIGLKEMPETDTFPLVHEHIQFAHCYKDQAGWQNVLMRFIKGHGTLYDLEFLENDQGRRVAAFGFYAGFAGAALGVRDWAFKQTHSDDEDLPAVSPYPNEKALVKDVTKDYKEALATGARKPTVLIIGALGRCGSGAIDLLHKVGIPDANILKWDIKETSRGGPFDEIPQADIFINCIYLSKPIAPFTNMEKLNNPNRRLRTVVDVSADTTNPHNPIPIYTVATVFNKPTVLVPTTAGPKLSVISIDHLPSLLPREASEFFSHDLLPSLELLPQRKTAPVWVRAKKLFDRHCARVKRSSRL,20.0,1.3010299956639813,s^(-1),wildtype,SABIO, +train_WT_idx001928,train,kcat,esmc,5,WT,1928,1.1.1.40,Zea mays,nadp+,O=C(O)CC(=O)C(=O)O,MAAVTLHLRAETKPLEARAALTPTTVKKLIAKGFKIYVEDSPQSTFNINEYRQAGAIIVPAGSWKTAPRDRIIIGLKEMPETDTFPLVHEHIQFAHCYKDQAGWQNVLMRFIKGHGTLYDLEFLENDQGRRVAAFGFYAGFAGAALGVRDWAFKQTHSDDEDLPAVSPYPNEKALVKDVTKDYKEALATGARKPTVLIIGALGRCGSGAIDLLHKVGIPDANILKWDIKETSRGGPFDEIPQADIFINCIYLSKPIAPFTNMEKLNNPNRRLRTVVDVSADTTNPHNPIPIYTVATVFNKPTVLVPTTAGPKLSVISIDHLPSLLPREASEFFSHDLLPSLELLPQRKTAPVWVRAKKLFDRHCARVKRSSRL,20.0,1.3010299956639813,s^(-1),wildtype,SABIO, 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mays,nadp+,O=C(O)CCCC(=O)O,MAAVTLHLRAETKPLEARAALTPTTVKKLIAKGFKIYVEDSPQSTFNINEYRQAGAIIVPAGSWKTAPRDRIIIGLKEMPETDTFPLVHEHIQFAHCYKDQAGWQNVLMRFIKGHGTLYDLEFLENDQGRRVAAFGFYAGFAGAALGVRDWAFKQTHSDDEDLPAVSPYPNEKALVKDVTKDYKEALATGARKPTVLIIGALGRCGSGAIDLLHKVGIPDANILKWDIKETSRGGPFDEIPQADIFINCIYLSKPIAPFTNMEKLNNPNRRLRTVVDVSADTTNPHNPIPIYTVATVFNKPTVLVPTTAGPKLSVISIDHLPSLLPREASEFFSHDLLPSLELLPQRKTAPVWVRAKKLFDRHCARVKRSSRL,20.0,1.3010299956639813,s^(-1),wildtype,SABIO, +train_WT_idx001931,train,kcat,esmc,5,WT,1931,1.1.1.40,Zea mays,nadp+,CN(C)CC(=O)O,MASTPRIVIIGAGIVGTNLADELVTRGWNNITVLDQGPLNMPGGSTSHAPGLVFQTNPSKTMASFAKYTVEKLLSLTEDGVSCFNQVGGLEVATTETRLADLKRKLGYAAAWGIEGRLLSPAECQELYPLLDGENILGGLHVPSDGLASAARAVQLLIKRTESAGVTYRGSTTVTGIEQSGGRVTGVQTADGVIPADIVVSCAGFWGAKIGAMIGMAVPLLPLAHQYVKTTPVPAQQGRNDQPNGARLPILRHQDQDLYYREHGDRYGIGSYAHRPMPVDVDTLGAYAPETVSEHHMPSRLDFTLEDFLPAWEATKQLLPALADSEIEDGFNGIFSFTPDGGPLLGESKELDGFYVAEAVWVTHSAGVAKAMAELLTTGRSETDLGECDITRFEDVQLTPEYVSETSQQNFVEIYDVLHPLQPRLSPRNLRVSPFHARHKELGAFFLEAGGWERPYWFEANAALLKEMPAEWLPPARDAWSGMFSSPIAAAEAWKTRTAVAMYDMTPLKRLEVSGPGALKLLQELTTADLAKKPGAVTYTLLLDHAGGVRSDITVARLSEDTFQLGANGNIDTAYFERAARHQTQSGSATDWVQVRDTTGGTCCIGLWGPLARDLVSKVSDDDFTNDGLKYFRAKNVVIGGIPVTAMRLSYVGELGWELYTSADNGQRLWDALWQAGQPFGVIAAGRAAFSSLRLEKGYRSWGTDMTTEHDPFEAGLGFAVKMAKESFIGKGALEGRTEEASARRLRCLTIDDGRSIVLGKEPVFYKEQAVGYVTSAAYGYTVAKPIAYSYLPGTVSVGDSVDIEYFGRRITATVTEDPLYDPKMTRLRG,10.6,1.0253058652647702,s^(-1),wildtype,SABIO, +train_WT_idx001932,train,kcat,esmc,5,WT,1932,1.1.1.40,Zea mays,nadp+,CCNCCCNCCCNCCCNCC,MAFPGPRVLVVGSGIAGLGAAQKLCSHRAAPHLRVLEATASAGGRIRSERCFGGVVELGAHWIHGPSQDNPVFQLAAEFGLLGEKELSEENQLVDTGGHVALPSMIWSSSGTSVSLELMTEMARLFYGLIERTREFLNESETPMASVGEFLKKEISQQVASWTEDDEDTRKRKLAILNTFFNIECCVSGTHSMDLVALAPFGEYTVLPGLDCILAGGYQGLTDRILASLPKDTVAFDKPVKTIHWNGSFQEAAFPGETFPVLVECEDGARLPAHHVIVTVPLGFLKEHQDTFFEPPLPAKKAEAIKKLGFGTNNKIFLEFEEPFWEPDCQFIQVVWEDTSPLQDTALSLQDTWFKKLIGFLVQPSFESSHVLCGFIAGLESEFMETLSDEEVLLSLTQVLRRVTGNPQLPAAKSVRRSQWHSAPYTRGSYSYVAVGSTGDDLDLMAQPLPEDGTGTQLQVLFAGEATHRTFYSTTHGALLSGWREADRLVSLWDSQVEQSRPRL,1.93,0.28555730900777376,s^(-1),wildtype,SABIO, +train_WT_idx001933,train,kcat,esmc,5,WT,1933,1.1.1.40,Zea mays,nadp+,O=O,MAFPGPRVLVVGSGIAGLGAAQKLCSHRAAPHLRVLEATASAGGRIRSERCFGGVVELGAHWIHGPSQDNPVFQLAAEFGLLGEKELSEENQLVDTGGHVALPSMIWSSSGTSVSLELMTEMARLFYGLIERTREFLNESETPMASVGEFLKKEISQQVASWTEDDEDTRKRKLAILNTFFNIECCVSGTHSMDLVALAPFGEYTVLPGLDCILAGGYQGLTDRILASLPKDTVAFDKPVKTIHWNGSFQEAAFPGETFPVLVECEDGARLPAHHVIVTVPLGFLKEHQDTFFEPPLPAKKAEAIKKLGFGTNNKIFLEFEEPFWEPDCQFIQVVWEDTSPLQDTALSLQDTWFKKLIGFLVQPSFESSHVLCGFIAGLESEFMETLSDEEVLLSLTQVLRRVTGNPQLPAAKSVRRSQWHSAPYTRGSYSYVAVGSTGDDLDLMAQPLPEDGTGTQLQVLFAGEATHRTFYSTTHGALLSGWREADRLVSLWDSQVEQSRPRL,8.0,0.9030899869919435,s^(-1),wildtype,SABIO, +train_WT_idx001934,train,kcat,esmc,5,WT,1934,1.1.1.40,Zea mays,nadp+,C[C@@H]1Nc2[nH]c(=N)nc(O)c2N2CN(c3ccc(C[C@H](O)[C@H](O)[C@H](O)CO[C@H]4O[C@H](COP(=O)(O)O[C@@H](CCC(=O)O)C(=O)O)[C@@H](O)[C@H]4O)cc3)[C@H](C)[C@@H]12,MAEVSFGIELLPDDKPTKIAHLIKVAEDNGFEYAWICDHYNNYSYMGVLTLAAVITSKIKLGPGITNPYTRHPLITASNIATLDWISGGRAIIGMGPGDKATFDKMGLPFPCKIPIWNPEAEDEVGPATAIREVKEVIYQYLEGGPVEYEGKYVKTGTADVNARSIQGSDIPFYMGAQGPIMLKTAGEIADGVLVNASNPKDFEVAVPKIEEGAKEAGRSLDEIDVAAYTCFSIDKDEDKAIEATKIVVAFIVMGSPDVVLERHGIDTEKAEQIAEAIGKGDFGTAIGLVDEDMIEAFSIAGDPDTVVDKIEELLKAGVTQVVVGSPIGPDKEKAIELVGQEVIPHFKE,275.0,2.439332693830263,s^(-1),wildtype,SABIO, +train_WT_idx001937,train,kcat,esmc,5,WT,1937,1.1.1.40,Zea mays,nadp+,COC1=C(OC)C(=O)C(C)=CC1=O,MAVVYYLLLAGLIACSHALAAGTPALGDDRGRPWPASLAALALDGKLRTDSNATAAASTDFGNITSALPAAVLYPSSTGDLVALLSAANSTPGWPYTIAFRGRGHSLMGQAFAPGGVVVNMASLGDAAAPPRINVSADGRYVDAGGEQVWIDVLRASLARGVAPRSWNDYLYLTVGGTLSNAGISGQAFRHGPQISNVLEMDVITGHGEMVTCSKQLNADLFDAVLGGLGQFGVITRARIAVEPAPARARWVRFVYTDFAAFSADQERLTAPRPGGGGASFGPMSYVEGSVFVNQSLATDLANTGFFTDADVARIVALAGERNATTVYSIEATLNYDNATAAAAAVDQELASVLGTLSYVEGFAFQRDVAYAAFLDRVHGEEVALNKLGLWRVPHPWLNMFVPRSRIADFDRGVFKGILQGTDIVGPLIVYPLNKSMWDDGMSAATPSEDVFYAVSLLFSSVAPNDLARLQEQNRRILRFCDLAGIQYKTYLARHTDRSDWVRHFGAAKWNRFVEMKNKYDPKRLLSPGQDIFN,143.6,2.1571544399062814,s^(-1),wildtype,SABIO, +train_WT_idx001939,train,kcat,esmc,5,WT,1939,1.1.1.40,Zea 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mays,nadp+,N=C(O)CCCCC1CCSS1,MAMANLARRKGYAVVLSSRSSLCLTRWRGFASGSDENDVVVIGGGPGGYVAAIKAAQLGLKTTCIEKRGTLGGTCLNVGCIPSKALLHSSHMYHEAKHAFANHGVKFSSVEVDLPAMMAQKDKAVSNLTKGIEGLFKKNKVNYVKGYGKLVSPSEVSVDTTEGGNTVVKGKHIIIATGSDVKSLPGITIDEKKVVSSTGALALTEIPKRLIVIGAGYIGLEMGSVWGRLGSEITVVEFASEIVPTMDAEVRKQFQRSLEKQGMKFKLKTKVVGVDTSGDGVKLTLEPAAGGDQTTLEADVVLVSAGRTPFTAELGLDKIGVETDKIGRILVNERFATNVSGVYAIGDVIPGPMLAHKAEEDGVACVEYIAGKVGHVDYDKVPGVVYTMPEVASVGKTEEQVKELGVEYRVGKFPFLANSRAKAIDNAEGLVKILAEKETDKILGVHIMAPNAGELIHEAAIALQYDASSEDIARVCHAHPTMSEAVKEAAMATYDKPIHI,392.0,2.593286067020457,s^(-1),wildtype,SABIO, +train_WT_idx001944,train,kcat,esmc,5,WT,1944,1.1.1.40,Zea 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mays,nadp+,Oc1ccc(O)cc1,MSSFLSKRFISTTQRAMSQLPKAKSLIYSSHDQDVSKILKVHTYQPKGSAESSILLKTLAFPINPSDINQLEGVYPSKPEKVLDYSTEKPSAIAGNKGLFEVVSLPSGVKNLKAGDRVIPLQANFGTWSTYRTCESENDLIKIEGVDLYTAATIAVNGCTAYQMVNDYIEWDPSGNDWLVQNAGTSSVSKIVTQIAKDKGIKTLSVVRDRDNFDEVAENLEKKYGATKVISESQNGEREFGNEVLPKILGPNAQVKLALNSVGGKSCTNIARKLSPNGLMLTYGGMSKQPVTLPTGLFIFNSIRSHGFWVTANSKRDPENKRKTVDAVVKLYRDGKIISPKEDIRTLEWDVNNLSDEGVLDLVNRGIATKGAKNMVVLKW,813.333335,2.9102685725090147,s^(-1),wildtype,SABIO, +train_WT_idx001961,train,kcat,esmc,5,WT,1961,1.1.1.40,Zea mays,nadp+,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MAKVLVLYYSMYGHIETMARAVAEGASKVDGAEVVVKRVPETMPPQLFEKAGGKTQTAPVATPQELADYDAIIFGTPTRFGNMSGQMRTFLDQTGGLWASGALYGKLASVFSSTGTGGGQEQTITSTWTTLAHHGMVIVPIGYAAQELFDVSQVRGGTPYGATTIAGGDGSRQPSQEELSIARYQGEYVAGLAVKLNG,8.9,0.9493900066449128,s^(-1),wildtype,SABIO, +train_WT_idx001962,train,kcat,esmc,5,WT,1962,1.1.1.40,Zea mays,nadp+,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MAKVLVLYYSMYGHIETMARAVAEGASKVDGAEVVVKRVPETMPPQLFEKAGGKTQTAPVATPQELADYDAIIFGTPTRFGNMSGQMRTFLDQTGGLWASGALYGKLASVFSSTGTGGGQEQTITSTWTTLAHHGMVIVPIGYAAQELFDVSQVRGGTPYGATTIAGGDGSRQPSQEELSIARYQGEYVAGLAVKLNG,6.0,0.7781512503836436,s^(-1),wildtype,SABIO, +train_WT_idx001963,train,kcat,esmc,5,WT,1963,1.1.1.40,Zea mays,nadp+,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MARILVIFHSITGNTMKLAKAVADGAREGGAEVAVKRVPETIPAEILEKNPGYVKVREELESFEVARPEELQDYDAIIFGSPTRFGVMSSQMKQFIDMTGRLWMERRLEGKVGAVFTSNEMPHGGKEATLLSMLLPLFAHGMIIVGLPPAKELYRAGSYYGAASTGVPKEDDLQVAKMLGKRVAEVAEKLC,3200.0,3.505149978319906,s^(-1),wildtype,SABIO, +train_WT_idx001964,train,kcat,esmc,5,WT,1964,1.1.1.40,Zea mays,nadp+,CC1=CC(=O)C=CC1=O,MIAITGATGQLGHYVIESLMKTVPASQIVAIVRNPAKAQALAAQGITVRQADYGDEAALTSALQGVEKLLLISSSEVGQRAPQHRNVINAAKAAGVKFIAYTSLLHADTSPLGLADEHIETEKMLADSGIVYTLLRNGWYSENYLASAPAALEHGVFIGAAGDGKIASATRADYAAAAARVISEAGHEGKVYELAGDSAWTLTQLAAELTKQSGKQVTYQNLSEADFAAALKSVGLPDGLADMLADSDVGASKGGLFDDSKTLSKLIGHPTTTLAESVSHLFNVNN,34.2,1.534026106056135,s^(-1),wildtype,SABIO, +train_WT_idx001965,train,kcat,esmc,5,WT,1965,1.1.1.40,Zea mays,nadp+,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MLAVHFDKPGGPENLYVKEVAKPSPGEGEVLLKVAASALNRADLMQRQGQYDPPPGASNILGLEASGHVAELGPGCQGHWKIGDTAMALLPGGGQAQYVTVPEGLLMPIPEGLTLTQAAAIPEAWLTAFQLLHLVGNVQAGDYVLIHAGLSGVGTAAIQLTRMAGAIPLVTAGSQKKLQMAEKLGAAAGFNYKKEDFSEATLKFTKGAGVNLILDCIGGSYWEKNVNCLALDGRWVLYGLMGGGDINGPLFSKLLFKRGSLITSLLRSRDNKYKQMLVNAFTEQILPHFSTEGPQRLLPVLDRIYPVTEIQEAHKYMEANKNIGKIVLELPQ,0.2616667,-0.5822515426502757,s^(-1),wildtype,SABIO, 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mays,nadp+,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MARKLFTPITIKDMTLKNRIVMSPMCMYSSHEKDGKLTPFHMAHYISRAIGQVGLIIVEASAVNPQGRITDQDLGIWSDEHIEGFAKLTEQVKEQGSKIGIQLAHAGRKAELEGDIFAPSAIAFDEQSATPVEMSAEKVKETVQEFKQAAARAKEAGFDVIEIHAAHGYLIHEFLSPLSNHRTDEYGGSPENRYRFLREIIDEVKQVWDGPLFVRVSASDYTDKGLDIADHIGFAKWMKEQGVDLIDCSSGALVHADINVFPGYQVSFAEKIREQADMATGAVGMITDGSMAEEILQNGRADLIFIGRELLRDPFFARTAAKQLNTEIPAPVQYERGW,0.6083999999999999,-0.21581079461903924,s^(-1),wildtype,SABIO, +train_WT_idx001968,train,kcat,esmc,5,WT,1968,1.1.1.40,Zea mays,nadp+,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MEATLPVLDAKTAALKRRSIRRYRKDPVPEGLLREILEAALRAPSAWNLQPWRIVVVRDPATKRALREAAFGQAHVEEAPVVLVLYADLEDALAHLDEVIHPGVQGERREAQKQAIQRAFAAMGQEARKAWASGQSYILLGYLLLLLEAYGLGSVPMLGFDPERVKAILGLPSHAAIPALVALGYPAEEGYPSHRLPLERVVLWR,7.61,0.8813846567705729,s^(-1),wildtype,SABIO, 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mays,nadp+,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MKVVVVGCTHAGTSAVKSILANHPEAEVTVYERNDNISFLSCGIALYVGGVVKNAADLFYSNPEELASLGATVKMEHNVEEINVDDKTVTAKNLQTGATETVSYDKLVMTTGSWPIIPPIPGIDAENILLCKNYSQANVIIEKAKDAKRVVVVGGGYIGIELVEAFVESGKQVTLVDGLDRILNKYLDKPFTDVLEKELVDRGVNLALGENVQQFVADEQGKVAKVITPSQEFEADMVIMCVGFRPNTELLKDKVDMLPNGAIEVNEYMQTSNPDIFAAGDSAVVHYNPSQTKNYIPLATNAVRQGMLVGRNLTEQKLAYRGTQGTSGLYLFGWKIGSTGVTKESAKLNGLDVEATVFEDNYRPEFMPTTEKVLMELVYEKGTQRIVGGQLMSKYDITQSANTLSLAVQNKMTVEDLAISDFFFQPHFDRPWNYLNLLAQAALENM,361.1167,2.5576475730298247,s^(-1),wildtype,SABIO, +train_WT_idx001972,train,kcat,esmc,5,WT,1972,1.1.1.40,Zea mays,l-malate,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MTTRKESELEGVTLLGNQGTNYLFEYAPDVLESFPNKHVNRDYFVKFNCPEFTSLCPKTGQPDFATIYISYIPDEKMVESKSLKLYLFSFRNHGDFHEDCMNIIMNDLIELMDPRYIEVWGKFTPRGGISIDPYTNYGKPGTKYEKMAEYRMMNHDLYPETIDNR,0.0115,-1.9393021596463884,s^(-1),wildtype,SABIO, +train_WT_idx001973,train,kcat,esmc,5,WT,1973,1.1.1.40,Zea mays,l-malate,CN(C)c1ccc(N=Nc2ccccc2C(=O)O)cc1,MNMLVINGTPRKHGRTRIAASYISALYHTDLIDLSEFILPIFNGEAEQSELLQVQELKQRVTKADAIVLISPEYHSGMSGALKNALDYLSSEQFKYKPVALLAVAGGGKGGINALNNMRTVMRGVYANVIPKQLVLDPVHIDIENAAVTENIKVSIKELVEELSMFAKAGNPGV,3.79,0.5786392099680724,s^(-1),wildtype,SABIO, +train_WT_idx001974,train,kcat,esmc,5,WT,1974,1.1.1.40,Zea mays,l-malate,COc1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1N=Nc1ccc2c(S(=O)(=O)O)cccc2c1O,MNMLVINGTPRKHGRTRIAASYISALYHTDLIDLSEFILPIFNGEAEQSELLQVQELKQRVTKADAIVLISPEYHSGMSGALKNALDYLSSEQFKYKPVALLAVAGGGKGGINALNNMRTVMRGVYANVIPKQLVLDPVHIDIENAAVTENIKVSIKELVEELSMFAKAGNPGV,1.8,0.25527250510330607,s^(-1),wildtype,SABIO, +train_WT_idx001977,train,kcat,esmc,5,WT,1977,1.1.1.40,Zea mays,l-malate,C[n+]1ccc(-c2cc[n+](C)cc2)cc1.[Cl-].[Cl-],MTRIKINARRIFSLLIPFFFFTSVHAEQTAAPAKPVTVEAKNETFAPQHPDQYLSWKATSEQSERVDALAEDPRLVILWAGYPFSRDYNKPRGHAFAVTDVRETLRTGAPKNAEDGPLPMACWSCKSPDVARLIQKDGEDGYFHGKWARGGPEIVNNLGCADCHNTASPEFAKGKPELTLSRPYAARAMEAIGKPFEKAGRFDQQSMVCGQCHVEYYFDGKNKAVKFPWDDGMKVENMEQYYDKIAFSDWTNSLSKTPMLKAQHPEYETWTAGIHGKNNVTCIDCHMPKVQNAEGKLYTDHKIGNPFDNFAQTCANCHTQDKAALQKVVAERKQSINDLKIKVEDQLVHAHFEAKAALDAGATEAEMKPIQDDIRHAQWRWDLAIASHGIHMHAPEEGLRMLGTAMDKAADARTKLARLLATKGITHEIQIPDISTKEKAQQAIGLNMEQIKAEKQDFIKTVIPQWEEQARKNGLLSQ,2380.0,3.376576957056512,s^(-1),wildtype,SABIO, +train_WT_idx001979,train,kcat,esmc,5,WT,1979,1.1.1.40,Zea mays,l-malate,CCCC[N+](=O)[O-],MVDFKLSPSQLEARRHAQAFANTVLTKASAEYSTQKDQLSRFQATRPFYREAVRHGLIKAQVPIPLGGTMESLVHESIILEELFAVEPATSITIVATALGLMPVILCDSPSLQEKFLKPFISGEGEPLASLMHSEPNGTANWLQKGGPGLQTTARKVGNEWVISGEKLWPSNSGGWDYKGADLACVVCRVSDDPSKPQDPNVDPATQIAVLLVTRETIANNKKDAYQILGEPELAGHITTSGPHTRFTEFHVPHENLLCTPGLKAQGLVETAFAMSAALVGAMAIGTARAAFEEALVFAKSDTRGGSKHIIEHQSVADKLIDCKIRLETSRLLVWKAVTTLEDEALEWKVKLEMAMQTKIYTTDVAVECVIDAMKAVGMKSYAKDMSFPRLLNEVMCYPLFDGGNIGLRRRQMQRVMALEDYEPWAATYGSSKVDKSRL,6.1,0.785329835010767,s^(-1),wildtype,SABIO, +train_WT_idx001980,train,kcat,esmc,5,WT,1980,1.1.1.40,Zea mays,l-malate,CC[N+](=O)[O-],MVDFKLSPSQLEARRHAQAFANTVLTKASAEYSTQKDQLSRFQATRPFYREAVRHGLIKAQVPIPLGGTMESLVHESIILEELFAVEPATSITIVATALGLMPVILCDSPSLQEKFLKPFISGEGEPLASLMHSEPNGTANWLQKGGPGLQTTARKVGNEWVISGEKLWPSNSGGWDYKGADLACVVCRVSDDPSKPQDPNVDPATQIAVLLVTRETIANNKKDAYQILGEPELAGHITTSGPHTRFTEFHVPHENLLCTPGLKAQGLVETAFAMSAALVGAMAIGTARAAFEEALVFAKSDTRGGSKHIIEHQSVADKLIDCKIRLETSRLLVWKAVTTLEDEALEWKVKLEMAMQTKIYTTDVAVECVIDAMKAVGMKSYAKDMSFPRLLNEVMCYPLFDGGNIGLRRRQMQRVMALEDYEPWAATYGSSKVDKSRL,15.0,1.1760912590556813,s^(-1),wildtype,SABIO, +train_WT_idx001981,train,kcat,esmc,5,WT,1981,1.1.1.40,Zea mays,l-malate,Oc1nc(O)c2nc(O)[nH]c2n1,MFTMDDLNQMDTQTLTDTLGSIFEHSSWIAERSAALRPFSSLSDLHRKMTGIVKAADRETQLDLIKKHPRLGTKKTMSDDSVREQQNAGLGKLEQQEYEEFLMLNEHYYDRFGFPFILAVKGKTKQDIHQALLARLESERETEFQQALIEIYRIARFRLADIITEKGETQMKRTMSYGKGNVFAYRTYLKPLTGVKQIPESSFAGRDNTVVGVDVTCEIGGEAFLPSFTDGDNTLVVATDSMKNFIQRHLASYEGTTTEGFLHYVAHRFLDTYSHMDTITLTGEDIPFEAMPAYEEKELSTSRLVFRRSRNERSRSVLKAERSGNTITITEQYSEIMDLQLVKVSGNSFVGFIRDEYTTLPEDGNRPLFVYLNISWQYENTNDSYASDPARYVAAEQVRDLASTVFHELETPSIQNLIYHIGCRILARFPQLTDVSFQSQNHTWDTVVEEIPGSKGKVYTEPRPPYGFQHFTVTREDAEKEKQKAAEKCRSLKA,3.26,0.5132176000679389,s^(-1),wildtype,SABIO, +train_WT_idx001983,train,kcat,esmc,5,WT,1983,1.1.1.40,Zea mays,l-malate,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MPKIVVVGAVAGGATCASQIRRLDKESDIIIFEKDRDMSFANCALPYVIGEVVEDRRYALAYTPEKFYDRKQITVKTYHEVIAINDERQTVSVLNRKTNEQFEESYDKLILSPGASANSLGFESDITFTLRNLEDTDAIDQFIKANQVDKVLVVGAGYVSLEVLENLNERGLHPTLIHRSDKINKLMDADMNQPILDELDKREIPYRLNEEINAINGNEITFKSGKVEHYDMIIEGVGTHPNSKFIESSNIKLDRKGFIPVNDKFETNVPNIYAIGDIATSHYRHVDLPASVPLAWGAHRAASIVAEQIAGNDTIEFKGFLGNNIVKFFDYTFASVGVKPNELKQFDYKMVEVTQGAHANYYPGNSPLHLRVYYDTSNRQILRAAAVGKEGADKRIDVLSMAMMNQLTVDELTEFEVAYAPPYSHPKDLINMIGYKAK,1400.0,3.146128035678238,s^(-1),wildtype,SABIO, +train_WT_idx001985,train,kcat,esmc,5,WT,1985,1.1.1.40,Zea mays,l-malate,N=C(O)CN=C(O)[C@H](CSSC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=N)O)N=C(O)CC[C@H](N)C(=O)O,MTQHFDLIAIGGGSGGLAVAEKAAAFGKRVALIESKALGGTCVNVGCVPKKVMWYASHLAEAVRDAPGFGVQASGGTLDWPRLVAGRDRYIGAINSFWDGYVERLGITRVDGHARFVDAHTIEVEGQRLSADHIVIATGGRPIVPRLPGAELGITSDGFFALQQQPKRVAIIGAGYIGIELAGLLRSFGSEVTVVALEDRLLFQFDPLLSATLAENMHAQGIETHLEFAVAALERDAQGTTLVAQDGTRLEGFDSVIWAVGRAPNTRDLGLEAAGIEVQSNGMVPTDAYQNTNVPGVYALGDITGRDQLTPVAIAAGRRLAERLFDGQSERKLDYDNIPTVVFAHPPLSKVGLSEPEARERLGDVLTVYETSFTPMRYALNEHGPKTAMKLVCAGPEQRVVGVHVIGDGADEMLQGFAVAVKMGATKADFDNTVAIHPGSAEELVTLKEPVRRPGDPLPEGAA,249.6833,2.397389495653749,s^(-1),wildtype,SABIO, +train_WT_idx001986,train,kcat,esmc,5,WT,1986,1.1.1.40,Zea mays,l-malate,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSTEIKTQVVVLGAGPAGYSAAFRCADLGLETVIVERYNTLGGVCLNVGCIPSKALLHVAKVIEEAKALAEHGIVFGEPKTDIDKIRTWKEKVINQLTGGLAGMAKGRKVKVVNGLGKFTGANTLEVEGENGKTVINFDNAIIAAGSRPIQLPFIPHEDPRIWDSTDALELKEVPERLLVMGGGIIGLEMGTVYHALGSQIDVVEMFDQVIPAADKDIVKVFTKRISKKFNLMLETKVTAVEAKEDGIYVTMEGKKAPAEPQRYDAVLVAIGRVPNGKNLDAGKAGVEVDDRGFIRVDKQLRTNVPHIFAIGDIVGQPMLAHKGVHEGHVAAEVIAGKKHYFDPKVIPSIAYTEPEVAWVGLTEKEAKEKGISYETATFPWAASGRAIASDCADGMTKLIFDKESHRVIGGAIVGTNGGELLGEIGLAIEMGCDAEDIALTIHAHPTLHESVGLAAEVFEGSITDLPNPKAKKK,176.4,2.246498580795801,s^(-1),wildtype,SABIO, +train_WT_idx001987,train,kcat,esmc,5,WT,1987,1.1.1.40,Zea mays,l-malate,[Cr+6],MKTYDLIVIGTGPGGYPAAIRGAQLGLKVLAVEAAEVGGVCLNVGCIPTKALLHAAETVHHLKGAEGFGLKAKPELDLKKLGAWRDGVVKKLTGGVAGLLKGNKVELLRGFARFKGPREIEVNGETYGAQSFIIATGSEPMPLKGFPFGEDVWDSTRALRVEEGIPKRLLVIGGGAVGLELGQIYHRLGSEVTLIEYMPEILPAGDRETAALLRKALEKEGLKVRTGTKAVGYEKKQDGLHVLLEAAQGGSQEEIVVDKILVAVGRRPRTEGLGLEKAGVKVDERGFIQVNARMETSAPGVYAIGDVARPPLLAHKAMKEGLVAAENAAGKNALFDFQVPSVVYTGPEWAGVGLTEEEARKAGYNVKVGKFPFSASGRALTLGGAEGLIKVVGDAETDLLLGVFVVGPQAGELIAEATLALEMGATVSDLGLTIHPHPTLSEGLMEAAEALHKQAIHILNR,1.9,0.2787536009528289,s^(-1),wildtype,SABIO, +train_WT_idx001988,train,kcat,esmc,5,WT,1988,1.1.1.40,Zea mays,l-malate,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MQSWSRVYCSLAKRGHFNRISHGLQGLSAVPLRTYADQPIDADVTVIGSGPGGYVAAIKAAQLGFKTVCIEKNETLGGTCLNVGCIPSKALLNNSHYYHMAHGKDFASRGIEMSEVRLNLDKMMEQKSTAVKALTGGIAHLFKQNKVVHVNGYGKITGKNQVTATKADGGTQVIDTKNILIATGSEVTPFPGITIDEDTIVSSTGALSLKKVPEKMVVIGAGVIGVELGSVWQRLGADVTAVEFLGHVGGVGIDMEISKNFQRILQKQGFKFKLNTKVTGATKKSDGKIDVSIEAASGGKAEVITCDVLLVCIGRRPFTKNLGLEELGIELDPRGRIPVNTRFQTKIPNIYAIGDVVAGPMLAHKAEDEGIICVEGMAGGAVHIDYNCVPSVIYTHPEVAWVGKSEEQLKEEGIEYKVGKFPFAANSRAKTNADTDGMVKILGQKSTDRVLGAHILGPGAGEMVNEAALALEYGASCEDIARVCHAHPTLSEAFREANLAASFGKSINF,618.3333,2.7912226358193,s^(-1),wildtype,SABIO, +train_WT_idx001989,train,kcat,esmc,5,WT,1989,1.1.1.40,Zea mays,l-malate,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MQSWSRVYCSLAKRGHFNRISHGLQGLSAVPLRTYADQPIDADVTVIGSGPGGYVAAIKAAQLGFKTVCIEKNETLGGTCLNVGCIPSKALLNNSHYYHMAHGKDFASRGIEMSEVRLNLDKMMEQKSTAVKALTGGIAHLFKQNKVVHVNGYGKITGKNQVTATKADGGTQVIDTKNILIATGSEVTPFPGITIDEDTIVSSTGALSLKKVPEKMVVIGAGVIGVELGSVWQRLGADVTAVEFLGHVGGVGIDMEISKNFQRILQKQGFKFKLNTKVTGATKKSDGKIDVSIEAASGGKAEVITCDVLLVCIGRRPFTKNLGLEELGIELDPRGRIPVNTRFQTKIPNIYAIGDVVAGPMLAHKAEDEGIICVEGMAGGAVHIDYNCVPSVIYTHPEVAWVGKSEEQLKEEGIEYKVGKFPFAANSRAKTNADTDGMVKILGQKSTDRVLGAHILGPGAGEMVNEAALALEYGASCEDIARVCHAHPTLSEAFREANLAASFGKSINF,354.85,2.5500448095649055,s^(-1),wildtype,SABIO, +train_WT_idx001990,train,kcat,esmc,5,WT,1990,1.1.1.40,Zea mays,l-malate,N=C(O)CCCCC(S)CCS,MQSWSRVYCSLAKRGHFNRISHGLQGLSAVPLRTYADQPIDADVTVIGSGPGGYVAAIKAAQLGFKTVCIEKNETLGGTCLNVGCIPSKALLNNSHYYHMAHGKDFASRGIEMSEVRLNLDKMMEQKSTAVKALTGGIAHLFKQNKVVHVNGYGKITGKNQVTATKADGGTQVIDTKNILIATGSEVTPFPGITIDEDTIVSSTGALSLKKVPEKMVVIGAGVIGVELGSVWQRLGADVTAVEFLGHVGGVGIDMEISKNFQRILQKQGFKFKLNTKVTGATKKSDGKIDVSIEAASGGKAEVITCDVLLVCIGRRPFTKNLGLEELGIELDPRGRIPVNTRFQTKIPNIYAIGDVVAGPMLAHKAEDEGIICVEGMAGGAVHIDYNCVPSVIYTHPEVAWVGKSEEQLKEEGIEYKVGKFPFAANSRAKTNADTDGMVKILGQKSTDRVLGAHILGPGAGEMVNEAALALEYGASCEDIARVCHAHPTLSEAFREANLAASFGKSINF,382.0,2.582063362911709,s^(-1),wildtype,SABIO, +train_WT_idx001992,train,kcat,esmc,5,WT,1992,1.1.1.40,Zea mays,l-malate,N=C(O)CCCCC(S)CCS,MAMANLARRKGYSLLSSETLRYSFSLRSRAFASGSDENDVVIIGGGPGGYVAAIKAAQLGFKTTCIEKRGALGGTCLNVGCIPSKALLHSSHMYHEAKHSFANHGVKVSNVEIDLAAMMGQKDKAVSNLTRGIEGLFKKNKVTYVKGYGKFVSPSEISVDTIEGENTVVKGKHIIIATGSDVKSLPGVTIDEKKIVSSTGALALSEIPKKLVVIGAGYIGLEMGSVWGRIGSEVTVVEFASEIVPTMDAEIRKQFQRSLEKQGMKFKLKTKVVGVDTSGDGVKLTVEPSAGGEQTIIEADVVLVSAGRTPFTSGLNLDKIGVETDKLGRILVNERFSTNVSGVYAIGDVIPGPMLAHKAEEDGVACVEYLAGKVGHVDYDKVPGVVYTNPEVASVGKTEEQVKETGVEYRVGKFPFMANSRAKAIDNAEGLVKIIAEKETDKILGVHIMAPNAGELIHEAAIALQYDASSEDIARVCHAHPTMSEAIKEAAMATYDKPIHI,190.0,2.278753600952829,s^(-1),wildtype,SABIO, +train_WT_idx001993,train,kcat,esmc,5,WT,1993,1.1.1.40,Zea mays,l-malate,O=C(O)CCC(=O)C(=O)O,MQSWSRVYCSLAKRGHFNRISHGLQGLSAVPLRTYADQPIDADVTVIGSGPGGYVAAIKAAQLGFKTVCIEKNETLGGTCLNVGCIPSKALLNNSHYYHMAHGKDFASRGIEMSEVRLNLDKMMEQKSTAVKALTGGIAHLFKQNKVVHVNGYGKITGKNQVTATKADGGTQVIDTKNILIATGSEVTPFPGITIDEDTIVSSTGALSLKKVPEKMVVIGAGVIGVELGSVWQRLGADVTAVEFLGHVGGVGIDMEISKNFQRILQKQGFKFKLNTKVTGATKKSDGKIDVSIEAASGGKAEVITCDVLLVCIGRRPFTKNLGLEELGIELDPRGRIPVNTRFQTKIPNIYAIGDVVAGPMLAHKAEDEGIICVEGMAGGAVHIDYNCVPSVIYTHPEVAWVGKSEEQLKEEGIEYKVGKFPFAANSRAKTNADTDGMVKILGQKSTDRVLGAHILGPGAGEMVNEAALALEYGASCEDIARVCHAHPTLSEAFREANLAASFGKSINF,30.0,1.4771212547196624,s^(-1),wildtype,SABIO, +train_WT_idx001994,train,kcat,esmc,5,WT,1994,1.1.1.40,Zea mays,l-malate,O=C(O)CCC(=O)C(=O)O,MLSRSRCVSRAFSRSLSAFQKGNCPLGRRSLPGVSLCQGPGYPNSRKVVINNSVFSVRFFRTTAVCKDDLVTVKTPAFAESVTEGDVRWEKAVGDTVAEDEVVCEIETDKTSVQVPSPANGVIEALLVPDGGKVEGGTPLFTLRKTGAAPAKAKPAEAPAAAAPKAEPTAAAVPPPAAPIPTQMPPVPSPSQPPSGKPVSAVKPTVAPPLAEPGAGKGLRSEHREKMNRMRQRIAQRLKEAQNTCAMLTTFNEIDMSNIQEMRARHKEAFLKKHNLKLGFMSAFVKASAFALQEQPVVNAVIDDTTKEVVYRDYIDISVAVATPRGLVVPVIRNVEAMNFADIERTITELGEKARKNELAIEDMDGGTFTISNGGVFGSLFGTPIINPPQSAILGMHGIFDRPVAIGGKVEVRPMMYVALTYDHRLIDGREAVTFLRKIKAAVEDPRVLLLDL,30.0,1.4771212547196624,s^(-1),wildtype,SABIO, +train_WT_idx001995,train,kcat,esmc,5,WT,1995,1.1.1.40,Zea mays,l-malate,N=C(O)CCCCC1CCSS1,MQSWSRVYCSLAKRGHFNRISHGLQGLSAVPLRTYADQPIDADVTVIGSGPGGYVAAIKAAQLGFKTVCIEKNETLGGTCLNVGCIPSKALLNNSHYYHMAHGKDFASRGIEMSEVRLNLDKMMEQKSTAVKALTGGIAHLFKQNKVVHVNGYGKITGKNQVTATKADGGTQVIDTKNILIATGSEVTPFPGITIDEDTIVSSTGALSLKKVPEKMVVIGAGVIGVELGSVWQRLGADVTAVEFLGHVGGVGIDMEISKNFQRILQKQGFKFKLNTKVTGATKKSDGKIDVSIEAASGGKAEVITCDVLLVCIGRRPFTKNLGLEELGIELDPRGRIPVNTRFQTKIPNIYAIGDVVAGPMLAHKAEDEGIICVEGMAGGAVHIDYNCVPSVIYTHPEVAWVGKSEEQLKEEGIEYKVGKFPFAANSRAKTNADTDGMVKILGQKSTDRVLGAHILGPGAGEMVNEAALALEYGASCEDIARVCHAHPTLSEAFREANLAASFGKSINF,343.0,2.5352941200427703,s^(-1),wildtype,SABIO, +train_WT_idx001997,train,kcat,esmc,5,WT,1997,1.1.1.40,Zea mays,l-malate,Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(=N)[nH]1,MSERFPNDVDPIETRDWLQAIESVIREEGVERAQYLIDQLLAEARKGGVNVAAGTGISNYINTIPVEEQPEYPGNLELERRIRSAIRWNAIMTVLRASKKDLELGGHMASFQSSATIYDVCFNHFFRARNEQDGGDLVYFQGHISPGVYARAFLEGRLTQEQLDNFRQEVHGNGLSSYPHPKLMPEFWQFPTVSMGLGPIGAIYQAKFLKYLEHRGLKDTSKQTVYAFLGDGEMDEPESKGAITIATREKLDNLVFVINCNLQRLDGPVTGNGKIINELEGIFEGAGWNVIKVMWGSRWDELLRKDTSGKLIQLMNETVDGDYQTFKSKDGAYVREHFFGKYPETAALVADWTDEQIWALNRGGHDPKKIYAAFKKAQETKGKATVILAHTIKGYGMGDAAEGKNIAHQVKKMNMDGVRHIRDRFNVPVSDADIEKLPYITFPEGSEEHTYLHAQRQKLHGYLPSRQPNFTEKLELPSLQDFGALLEEQSKEISTTIAFVRALNVMLKNKSIKDRLVPIIADEARTFGMEGLFRQIGIYSPNGQQYTPQDREQVAYYKEDEKGQILQEGINELGAGCSWLAAATSYSTNNLPMIPFYIYYSMFGFQRIGDLCWAAGDQQARGFLIGGTSGRTTLNGEGLQHEDGHSHIQSLTIPNCISYDPAYAYEVAVIMHDGLERMYGEKQENVYYYITTLNENYHMPAMPEGAEEGIRKGIYKLETIEGSKGKVQLLGSGSILRHVREAAEILAKDYGVGSDVYSVTSFTELARDGQDCERWNMLHPLETPRVPYIAQVMNDAPAVASTDYMKLFAEQVRTYVPADDYRVLGTDGFGRSDSRENLRHHFEVDASYVVVAALGELAKRGEIDKKVVADAIAKFNIDADKVNPRLA,28.89,1.460747541844197,s^(-1),wildtype,SABIO, +train_WT_idx001999,train,kcat,esmc,5,WT,1999,1.1.1.40,Zea mays,l-malate,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,VNVGCVPKKVMWNTAVHSEFIHDHVDYGFQNCKSKFNWHVIKEKRDAYVSRLNNIYQNNLTKSHIEVIHGYATFRDGPQPTAEVNGKKFTAPHILIATGGVPTVPHENQIPGASLGITSDGFFQLEDLPSRSVIVGAGYIAVEIAGILSALGSKTSLMIRHDKVLRSFDSLISSNCTEELENAGGVEVLTVKKFSQVKEVKKTSSGLELHVVTALPGRKPTVTTIPDVDCLLWAIGRDPNSKGLNLNKLGIQTDDKGHILVDEFQNTNVKGVYAVGDVCGKALLTPVAIAAGRKLAHRLFEGKEDSRLDYDNIPTVVFSHPPIGTVGLTEDEAVHKYGKDNVKIYSTAFTPMYHAVTTRKTKCVMKMVCANKEEKVVGIHMQGIGCDEMLQGFAVAVKMGATKADFDNRVAIHPTSSEELVTLR,240.0,2.380211241711606,s^(-1),wildtype,SABIO, +train_WT_idx002000,train,kcat,esmc,5,WT,2000,1.1.1.40,Zea mays,l-malate,CSS(C)(=O)=O,MCKDKNEKKNYEHVNANEKNGYLASEKNELTKNKVEEHTYDYDYVVIGGGPGGMASAKEAAAHGARVLLFDYVKPSSQGTKWGIGGTCVNVGCVPKKLMHYAGHMGSIFKLDSKAYGWKFDNLKHDWKKLVTTVQSHIRSLNFSYMTGLRSSKVKYINGLAKLKDKNTVSYYLKGDLSKEETVTGKYILIATGCRPHIPDDVEGAKELSITSDDIFSLKKDPGKTLVVGASYVALECSGFLNSLGYDVTVAVRSIVLRGFDQQCAVKVKLYMEEQGVMFKNGILPKKLTKMDDKILVEFSDKTSELYDTVLYAIGRKGDIDGLNLESLNMNVNKSNNKIIADHLSCTNIPSIFAVGDVAENVPELAPVAIKAGEILARRLFKDSDEIMDYSYIPTSIYTPIEYGACGYSEEKAYELYGKSNVEVFLQEFNNLEISAVHRQKHIRAQKDEYDLDVSSTCLAKLVCLKNEDNRVIGFHYVGPNAGEVTQGMALALRLKVKKKDFDNCIGIHPTDAESFMNLFVTISSGLSYAAKGGCGGGKCG,51.3,1.7101173651118162,s^(-1),wildtype,SABIO, +train_WT_idx002001,train,kcat,esmc,5,WT,2001,1.1.1.40,Zea mays,l-malate,O=C1C=CC(=O)c2c(O)cccc21,MNDSKDAPKSYDFDLIIIGGGSGGLAAAKEAAKFDKKVMVLDFVTPTPLGTRWGLGGTCVNVGCIPKKLMHQAALLGQALKDSRNYGWKLEDTVKHDWEKMTESVQNHIGSLNWGYRVALREKKVVYENAYGKFIGPHKIMATNNKGKEKVYSAERFLIATGERPRYLGIPGDKEYCISSDDLFSLPYCPGKTLVVGASYVALECAGFLAGIGLDVTVMVRSILLRGFDQDMANKIGEHMEEHGIKFIRQFVPTKIEQIEAGTPGRLKVTAKSTNSEETIEDEFNTVLLAVGRDSCTRTIGLETVGVKINEKTGKIPVTDEEQTNVPYIYAIGDILEGKLELTPVAIQAGRLLAQRLYGGSTVKCDYDNVPTTVFTPLEYGCCGLSEEKAVEKFGEENIEVYHSFFWPLEWTVPSRDNNKCYAKVICNLKDNERVVGFHVLGPNAGEVTQGFAAALKCGLTKQQLDSTIGIHPVCAEIFTTLSVTKRSGGDILQSGCUG,14.5,1.1613680022349748,s^(-1),wildtype,SABIO, +train_WT_idx002002,train,kcat,esmc,5,WT,2002,1.1.1.40,Zea mays,l-malate,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MPVDDCWLYFPASRGRTFVQTVWVAPTCPNCCWFPGFLPPVPRPPHVPRVLLRGPRGAVLPASRPSKTLPSSSQTPCPTDPCICPPPSTPDSRQEKNTQSELPNKKGQLQKLPTMNGSKDPPGSYDFDLIIIGGGSGGLAAAKEAAKFDKKVLVLDFVTPTPLGTRWGLGGTCVNVGCIPKKLMHQAALLGQALKDSRNYGWKVEDTVKHDWEKMTESVQSHIGSLNWGYRVALREKKVVYENAYGRFIGPHRIVATNNKGKEKIYSAERFLIATGERPRYLGIPGDKEYCISSDDLFSLPYCPGKTLVVGASYVALECAGFLAGIGLDVTVMVRSILLRGFDQDMANKIGEHMEEHGIKFIRQFVPTKIEQIEAGTPGRLRVTAQSTNSEETIEGEFNTVLLAVGRDSCTRTIGLETVGVKINEKTGKIPVTDEEQTNVPYIYAIGDILEGKLELTPVAIQAGRLLAQRLYGGSNVKCDYDNVPTTVFTPLEYGCCGLSEEKAVEKFGEENIEVYHSFFWPLEWTVPSRDNNKCYAKIICNLKDDERVVGFHVLGPNAGEVTQGFAAALKCGLTKQQLDSTIGIHPVCAEIFTTLSVTKRSGGDILQSGCUG,9.833333,0.9927007465366535,s^(-1),wildtype,SABIO, +train_WT_idx002003,train,kcat,esmc,5,WT,2003,1.1.1.40,Zea mays,l-malate,OCCSSCCO,MEKPPSPPPPPRAQTSPGLGKVGVLPNRRLGAVRGGLMSSPPGRRARLASPGTSRPSSEAREELRRRLRDLIEGNRVMIFSKSYCPHSTRVKELFSSLGVVYNILELDQVDDGASVQEVLTEISNQKTVPNIFVNKVHVGGCDRTFQAHQNGLLQKLLQDDSAHDYDLIIIGGGSGGLSCAKEAANLGKKVMVLDFVVPSPQGTTWGLGGTCVNVGCIPKKLMHQAALLGHALQDAKKYGWEYNQQVKHNWEAMTEAIQSHIGSLNWGYRVTLREKGVTYVNSFGEFVDLHKIKATNKKGQETFYTASKFVIATGERPRYLGIQGDKEYCITSDDLFSLPYCPGCTLVVGASYVGLECAGFLAGLGLDVTVMVRSVLLRGFDQEMAEKVGSYLEQQGVKFQRKFTPILVQQLEKGLPGKLKVVAKSTEGPETVEGIYNTVLLAIGRDSCTRKIGLEKIGVKINEKNGKIPVNDVEQTNVPHVYAIGDILDGKPELTPVAIQAGKLLARRLFGVSLEKCDYINIPTTVFTPLEYGCCGLSEEKAIEMYKKENLEVYHTLFWPLEWTVAGRDNNTCYAKIICNKFDNERVVGFHLLGPNAGEITQGFAAAMKCGLTKQLLDDTIGIHPTCGEVFTTLEITKSSGLDITQKGCUG,1.2,0.07918124604762482,s^(-1),wildtype,SABIO, +train_WT_idx002004,train,kcat,esmc,5,WT,2004,1.1.1.40,Zea mays,l-malate,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MTSYDYDYVVIGGGSGGMASSKEAARLGARVALFDFVKPSTQGTKWGLGGTCVNVGCVPKKLMHYAGLLGAGLHDARHFGWRLGEPTHDWTALRTAVQNHVKSLNFGYRNGLRSAKVNYLNQLARFADPHTVEYTEKDGSVKRLTAAHICISVGGRPIIPTDVPGAVEHAITSDDIFALKNAPGRTLVVGASYIALECAGFLNELGYDVTVAVRSIVLRGFDRQCSEKVASLMADIGVKFKYGPLPTKIEKADGQLHVTFSDGTVDTYQTVLYATGRYADTGGLALENAGVVVGKNGKIPVINEVTNVPHIYAVGDIVEGGLELTPVAIRAGELLARRLFAGATEQMDYVNVPTAVFTPFEYGCVGYTEEAAIAKYGEENIETYLFEFASLELGAAHRSKVPARRADEFDDALPLPCLSKLVCLKPEGERVVGFHYVGPNAGEVTQGFALAVILGATKKDFNKVIGIHPTDAESFTALDITRASGQPFAASGGCGGGKCG,6.3916665,0.8056141065768584,s^(-1),wildtype,SABIO, +train_WT_idx002005,train,kcat,esmc,5,WT,2005,1.1.1.40,Zea mays,l-malate,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MNSFLFSGGNMYDLIIIGGGPAGLAAGIYAVRFGLDTLVLEKSEISGQISMSDIVENYPGFPSISGLELMEKYRTHAQEVGVKTKITEVLSVRTEGAKKIVSTDSGDLEAKTLIIATGANPKHLGVPGEKEFISKGVSYCAICDGPFFKNKTVVVVGGGNSAVTDALLLSKVAQNVYLIHRRDRLKAAKVLQDRALATPNIEFILNTLVQEIAGSREGVKKVEKVILQDLNSKESRELSTNGVFIYVGIQPNTEFVNVEKNNEGFIITNRWMETSEKGIYAAGDCRDTPIWQLVAAVRDGAIAATAANEYIESLK,0.8166667,-0.08795515262882497,s^(-1),wildtype,SABIO, +train_WT_idx002006,train,kcat,esmc,5,WT,2006,1.1.1.40,Zea 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mays,l-malate,O=S([O-])[O-],MLLLHRAVVLRLQQACRLKSIPSRICIQACSTNDSFQPQRPSLTFSGDNSSTQGWRVMGTLLGLGAVLAYQDHRCRAAQESTHIYTKEEVSSHTSPETGIWVTLGSEVFDVTEFVDLHPGGPSKLMLAAGGPLEPFWALYAVHNQSHVRELLAQYKIGELNPEDKVAPTVETSDPYADDPVRHPALKVNSQRPFNAEPPPELLTENYITPNPIFFTRNHLPVPNLDPDTYRLHVVGAPGGQSLSLSLDDLHNFPRYEITVTLQCAGNRRSEMTQVKEVKGLEWRTGAISTARWAGARLCDVLAQAGHQLCETEAHVCFEGLDSDPTGTAYGASIPLARAMDPEAEVLLAYEMNGQPLPRDHGFPVRVVVPGVVGARHVKWLGRVSVQPEESYSHWQRRDYKGFSPSVDWETVDFDSAPSIQELPVQSAITEPRDGETVESGEVTIKGYAWSGGGRAVIRVDVSLDGGLTWQVAKLDGEEQRPRKAWAWRLWQLKAPVPAGQKELNIVCKAVDDGYNVQPDTVAPIWNLRGVLSNAWHRVHVYVSP,29.65,1.4720246977002813,s^(-1),wildtype,SABIO, +train_WT_idx002010,train,kcat,esmc,5,WT,2010,1.1.1.40,Zea mays,l-malate,CC(O)=N[C@@H](CC[S@@](C)=O)C(=O)O,MAFNIITPGRVYSATSLTFVSTIKAAFVKPPLASPSRRNLLRFSSSPLSFPSLRRGFHGGRIVAMGSSAPESVNKPEEEWRAILSPEQFRILRQKGTEYPGTGEYNKVFDDGIYCCAGCGTPLYKSTTKFDSGCGWPAFFDGLPGAITRTPDPDGRRIEITCAACGGHLGHVFKGEGFPTPTDERHCVNSISLKFTPENPTL,2.94,0.46834733041215726,s^(-1),wildtype,SABIO, 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thaliana,nadph,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MLSKEGGFSEEQRARLSHFVTNLDSPIFALKNLPEVVKGALFSKYSRSTLGLRTLLLKEFLDGEGGNFLDDDQQDCELGIQKAVDFYRRVLDNFGDDSVGELGGAHLALEQVSMLAAKILEDARIGGSPLEKSSRYVYFDQKVNGEYLYYRDPILMTSAFKDVFLDTCDFLFNTYSDLIPQVRSHFEKLYPKDPEVSQSAYTVSLRAKVLDCLRGLLPAATLTNLGFFGNGRFWQNLLHRLQDNSLVEVRNIGEQSLTELMKIIPSFVSRAESHHYHHQAMVDYRRALKEQLKSFAHRYGEEREISKEAGVKLVYGDPDGLYKIAAAYMFPYSEHTYAELLDICRNIPNEDLMRILESGASFRENRRHKSPRGLECAEFAFDITADFGAYRDLQRHRILTQERQLLTTKLGYTMPSQLIDTPMEAPFRGAMEKADQAYRLIAEEFPEEAQYVVPLAYNIRWLFHINARGLQWLCELRSQPQGHESYRKIAIDMAREVIQFHPAYELFLKFVDYSETDLGRLQQESRKKS,0.6663333,-0.17630848232713292,s^(-1),wildtype,SABIO, +train_WT_idx002042,train,kcat,esmc,5,WT,2042,1.1.1.40,Arabidopsis thaliana,pyruvate,O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1,MLSKEGGFSEEQRARLSHFVTNLDSPIFALKNLPEVVKGALFSKYSRSTLGLRTLLLKEFLDGEGGNFLDDDQQDCELGIQKAVDFYRRVLDNFGDDSVGELGGAHLALEQVSMLAAKILEDARIGGSPLEKSSRYVYFDQKVNGEYLYYRDPILMTSAFKDVFLDTCDFLFNTYSDLIPQVRSHFEKLYPKDPEVSQSAYTVSLRAKVLDCLRGLLPAATLTNLGFFGNGRFWQNLLHRLQDNSLVEVRNIGEQSLTELMKIIPSFVSRAESHHYHHQAMVDYRRALKEQLKSFAHRYGEEREISKEAGVKLVYGDPDGLYKIAAAYMFPYSEHTYAELLDICRNIPNEDLMRILESGASFRENRRHKSPRGLECAEFAFDITADFGAYRDLQRHRILTQERQLLTTKLGYTMPSQLIDTPMEAPFRGAMEKADQAYRLIAEEFPEEAQYVVPLAYNIRWLFHINARGLQWLCELRSQPQGHESYRKIAIDMAREVIQFHPAYELFLKFVDYSETDLGRLQQESRKKS,0.6663333,-0.17630848232713292,s^(-1),wildtype,SABIO, +train_WT_idx002043,train,kcat,esmc,5,WT,2043,1.1.1.40,Arabidopsis thaliana,pyruvate,N#C[S-],MAEEQQNSDQSNGGNVIPTPEEVATFLHKTVEEGGWEKCWEEEITPWDQGRATPLIVHLVDTSSLPLGRALVPGCGGGHDVVAMASPERFVVGLDISESALAKANETYGSSPKAEYFSFVKEDVFTWRPTELFDLIFDYVFFCAIEPEMRPAWAKSMYELLKPDGELITLMYPITDHVGGPPYKVDVSTFEEVLVPIGFKAVSVEENPHAIPTRKGKEKLGRWKKIN,58000000.0,7.763427993562938,s^(-1),wildtype,SABIO, +train_WT_idx002044,train,kcat,esmc,5,WT,2044,1.1.1.40,Arabidopsis thaliana,nadph,N#C[S-],MAEEQQNSSYSIGGNILPTPEEAATFQPQVVAEGGWDKCWEDGVTPWDQGRATPLILHLLDSSALPLGRTLVPGCGGGHDVVAMASPERFVVGLDISDKALNKANETYGSSPKAEYFSFVKEDVFTWRPNELFDLIFDYVFFCAIEPEMRPAWGKSMHELLKPDGELITLMYPMTDHEGGAPYKVALSSYEDVLVPVGFKAVSVEENPDSIPTRKGKEKLARWKKIN,7000000.0,6.845098040014257,s^(-1),wildtype,SABIO, +train_WT_idx002046,train,kcat,esmc,5,WT,2046,1.1.1.40,Arabidopsis thaliana,pyruvate,[Cl-],MAEEQQNSSYSIGGNILPTPEEAATFQPQVVAEGGWDKCWEDGVTPWDQGRATPLILHLLDSSALPLGRTLVPGCGGGHDVVAMASPERFVVGLDISDKALNKANETYGSSPKAEYFSFVKEDVFTWRPNELFDLIFDYVFFCAIEPEMRPAWGKSMHELLKPDGELITLMYPMTDHEGGAPYKVALSSYEDVLVPVGFKAVSVEENPDSIPTRKGKEKLARWKKIN,5400000.0,6.732393759822968,s^(-1),wildtype,BRENDA, +train_WT_idx002047,train,kcat,esmc,5,WT,2047,1.1.1.40,Columba livia,mn2+,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MAEEQQNSDQSNGGNVIPTPEEVATFLHKTVEEGGWEKCWEEEITPWDQGRATPLIVHLVDTSSLPLGRALVPGCGGGHDVVAMASPERFVVGLDISESALAKANETYGSSPKAEYFSFVKEDVFTWRPTELFDLIFDYVFFCAIEPEMRPAWAKSMYELLKPDGELITLMYPITDHVGGPPYKVDVSTFEEVLVPIGFKAVSVEENPHAIPTRKGKEKLGRWKKIN,70000000.0,7.845098040014257,s^(-1),wildtype,SABIO, +train_WT_idx002048,train,kcat,esmc,5,WT,2048,1.1.1.40,Columba livia,nadp+,[SH-],MAEEQQNSSYSIGGNILPTPEEAATFQPQVVAEGGWDKCWEDGVTPWDQGRATPLILHLLDSSALPLGRTLVPGCGGGHDVVAMASPERFVVGLDISDKALNKANETYGSSPKAEYFSFVKEDVFTWRPNELFDLIFDYVFFCAIEPEMRPAWGKSMHELLKPDGELITLMYPMTDHEGGAPYKVALSSYEDVLVPVGFKAVSVEENPDSIPTRKGKEKLARWKKIN,14000000.0,7.146128035678238,s^(-1),wildtype,SABIO, +train_WT_idx002049,train,kcat,esmc,5,WT,2049,1.1.1.40,Columba livia,nadp+,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MAEEQQNSSYSIGGNILPTPEEAATFQPQVVAEGGWDKCWEDGVTPWDQGRATPLILHLLDSSALPLGRTLVPGCGGGHDVVAMASPERFVVGLDISDKALNKANETYGSSPKAEYFSFVKEDVFTWRPNELFDLIFDYVFFCAIEPEMRPAWGKSMHELLKPDGELITLMYPMTDHEGGAPYKVALSSYEDVLVPVGFKAVSVEENPDSIPTRKGKEKLARWKKIN,5300000.0,6.724275869600789,s^(-1),wildtype,SABIO, +train_WT_idx002050,train,kcat,esmc,5,WT,2050,1.1.1.40,Escherichia coli,nadp+,N=C(N)NCC(=O)O,MSSSAASPLFAPGEDCGPAWRAAPAAYDTSDTHLQILGKPVMERWETPYMHSLAAAAASRGGRVLEVGFGMAIAASRVQQAPIKEHWIIECNDGVFQRLQNWALKQPHKVVPLKGLWEEEAPTLPDGHFDGILYDTYPLSEETWHTHQFNFIKTHAFRLLKPGGILTYCNLTSWGELMKSKYTDITAMFEETQVPALLEAGFQRENICTEVMALVPPADCRYYAFPQMITPLVTKH,0.081,-1.0915149811213503,s^(-1),wildtype,SABIO, +train_WT_idx002053,train,kcat,esmc,5,WT,2053,1.1.1.405,Haemophilus influenzae,d-ribulose,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MQRRRRAPPASQPAQDSGHSEEVEVQFSAGRLGSAAPAGPPVRGTAEDEERLEREHFWKVINAFRYYGTSMHERVNRTERQFRSLPDNQQKLLPQFPLHLDKIRKCVDHNQEILLTIVNDCIHMFENKEYGEDANGKIMPASTFDMDKLKSTLKQFVRDWSGTGKAERDACYKPIIKEIIKNFPKERWDPSKVNILVPGAGLGRLAWEIAMLGYACQGNEWSFFMLFSSNFVLNRCSEVDKYKLYPWIHQFSNNRRSADQIRPIFFPDVDPHSLPPGSNFSMTAGDFQEIYSECNTWDCIATCFFIDTAHNVIDYIDTIWRILKPGGIWINLGPLLYHFENLANELSIELSYEDIKNVVLQYGFQLEVEKESVLSTYTVNDLSMMKYYYECVLFVVRKPQ,0.078083335,-1.1074416458899539,s^(-1),wildtype,SABIO, +train_WT_idx002054,train,kcat,esmc,5,WT,2054,1.1.1.405,Haemophilus influenzae,nadph,NCCC(O)=N[C@@H](Cc1cnc[nH]1)C(=O)O,MQRRRRPPPPTSRLPEGCGGGGGGSEEVEVQFSAGRWGSAAAVSAAAAAATRSTEEEEERLEREHFWKIINAFRYYGTSMHERVNRTERQFRSLPANQQKLLPQFLLHLDKIRKCIDHNQEILLTIVNDCIHMFENKEYGEDGNGKIMPASTFDMDKLKSTLKQFVRDWSETGKAERDACYQPIIKEILKNFPKERWDPSKVNILVPGAGLGRLAWEIAMLGYACQGNEWSFFMLFSSNFVLNRCSEINKYKLYPWIHQFSNNRRSADQIRPIFFPDVDPHSLPPGSNFSMTAGDFQEIYSECNTWDCIATCFFIDTAHNVIDYIDTIWKILKPGGIWINLGPLLYHFENLANELSIELSYEDIKNVVLQYGFKVEVEKESVLSTYTVNDLSMMKYYYECVLFVVRKPQ,0.00175,-2.7569619513137056,s^(-1),wildtype,SABIO, +train_WT_idx002055,train,kcat,esmc,5,WT,2055,1.1.1.405,Haemophilus influenzae,nadph,NCCC(O)=N[C@@H](Cc1cnc[nH]1)C(=O)O,MSAACAVSREAQPALPPPPRGDRDPPAKAMRRGLRRGREEEQDQERLPWPAESGGGDPEGEQEAWRSGERRRRQPQEPRALAAAARVEEEAEEERMEREHFRRIINAFRYYGTNMHERVNRTERQFKSLPANQQSLLPQFLPHLDKIRKCIDHNQEILQTIVNDCVHMFENKEYGEDGGGKITPASTFDMDKLKSTLKQFVRDWSEEGKPERDSCYQPIISEIVKNFPKERWDFSKVNILVPGAGLGRLAWEIAMLGYACQGNEWSLFMLFSSNFVLNRCSEVNSCKLYPWIHQFSNNKRSADQIRPIYFPDVDPHSLPSGSNFSMTAGDFQEIYSECNTWDCIATCFFIDTAHNVIDYIDTIWKILKPGGIWINVGPLLYHFENLANELSIELSYEDIKNVILQYGFHIEVEKESVLSTYTVNELSMMKYYYECVLFVVRKPEEKCFE,0.022416665,-1.6494289983347707,s^(-1),wildtype,SABIO, +train_WT_idx002056,train,kcat,esmc,5,WT,2056,1.1.1.405,Haemophilus influenzae,nadph,NCCC(O)=N[C@@H](Cc1cnc[nH]1)C(=O)O,MDENEFDNQRENKAVARVIISFLKYEEYALKEIYNLRVKKWASISDRQKDMVPNYTKYLANLKAAIIENGKFFRSVAEYALQSISFEPGEIVQPNDLDMSKTCSLLTQVYREWSAEAISERNCLNSRLVPFLKTLSPPKADILIPGCGTGRLLVDLSRMGYNCEGNEFSYHMLLVSQYMLNAGLLQNQIIIYPFIHCFSHWKKIEDQLSPIKVPDIEAWSSNKGMGSMSICAGSFVDCYGRNQGTKISSHYTFSRRMQLSRAKAENSKDVVVTNFFIDTGSNILDYLDTIGHVLKPGGIWCNFGPLLYHFENDHGVETTYEVNPYSGFQDKINDYTPLMGLELSSDDIISIATNHLDFELIRRESGILCGYGRYAGPESCAMPGYMCHYWILKSNPTNES,0.01233333,-1.9089196480295703,s^(-1),wildtype,SABIO, +train_WT_idx002058,train,kcat,esmc,5,WT,2058,1.1.1.405,Haemophilus influenzae,nadph,Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1,MDLANGVISAELLHAQAHVWNHIFNFIKSMSLKCAIQLGIPDIIHNHGKPMTLPELVAKLPVHPKRSQCVYRLMRILVHSGFLAAQRVQQGKEEEGYVLTDASRLLLMDDSLSIRPLVLAMLDPILTKPWHYLSAWFQNDDPTPFHTAYERSFWDYAGHEPQLNNSFNEAMASDARLLTSVLLKEGQGVFAGLNSLVDVGGGTGKVAKAIANAFPHLNCTVLDLSHVVAGLQGSKNLNYFAGDMFEAIPPADAILLKWILHDWSNEECVKILKRCREAIPSKENGGKVIIIDMIMMKNQGDYKSTETQLFFDMTMMIFAPGRERDENEWEKLFLDAGFSHYKITPILGLRSLIEVYP,0.062,-1.207608310501746,s^(-1),wildtype,SABIO, +train_WT_idx002059,train,kcat,esmc,5,WT,2059,1.1.1.405,Haemophilus influenzae,nadph,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MGHQAQHGTDDTEELLAAHRQLWCHALGYVKSMALKCALDLRIPDTIDRCGGSATLGELLAASEISASNHDYLRRVMRTLTAMRIFAASHDPAKADDAAAISYQLTPASRLLVSSSSSVDDAAGASKENTTTPSILPNIAHLVRPNTISLLFSMGEWMKDESAASVSLYETVHRQGMWACVEDDAANRASFYESMDADTRLVMQAVVRRCPHVFDGIKSLVDVGGGRGTAAAAVVAAFPHIQRCTVMDLPHVVAEAPAGTAGLSFHGGDMFEHIPSADALMLKWILHDWDEDKCIKIMERCKEAIGGKEAGGKVIIIDTVLGSRADDDDDDKTCRETYVLDLHILSFVNGAEREEHEWRRIFLAAGFRDYKITHTRGIPSIIEVFP,0.249,-0.6038006529042637,s^(-1),wildtype,SABIO, +train_WT_idx002060,train,kcat,esmc,5,WT,2060,1.1.1.405,Haemophilus influenzae,d-ribulose 5-phosphate,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MTTETTTATATAKIPAPATPYQEDIARYWNNEARPVNLRLGDVDGLYHHHYGIGPVDRAALGDPEHSEYEKKVIAELHRLESAQAEFLMDHLGQAGPDDTLVDAGCGRGGSMVMAHRRFGSRVEGVTLSAAQADFGNRRARELRIDDHVRSRVCNMLDTPFDKGAVTASWNNESTMYVDLHDLFSEHSRFLKVGGRYVTITGCWNPRYGQPSKWVSQINAHFECNIHSRREYLRAMADNRLVPHTIVDLTPDTLPYWELRATSSLVTGIEKAFIESYRDGSFQYVLIAADRV,0.0066,-2.1804560644581312,s^(-1),wildtype,SABIO, +train_WT_idx002062,train,kcat,esmc,5,WT,2062,1.1.1.405,Staphylococcus aureus,nadph,OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,MSSSSHRGILKTEALTKYLLETSAYPREHEQLKGLREATVEKHKYWSLMNVPVDEGLFISMLLKIMNAKKTIELGVFTGYSLLATALALPQDGKIIAVDPDKEAYQTGVPFIKKAGVEHKINFIQSDAMSVLNDLIADGKEEGTLDFAMVDADKENYLNYHELLLKLVRVGGIIAYDNTLWFGSVARSEEEEMMDFERAGRVHLMKLNKFLASDPRVELSHLSIGDGVALCRRLY,0.118,-0.9281179926938746,s^(-1),wildtype,SABIO, +train_WT_idx002063,train,kcat,esmc,5,WT,2063,1.1.1.405,Staphylococcus aureus,nadph,Oc1cc(O)c2cc(O)c(-c3ccc(O)c(O)c3)[o+]c2c1,MSSSSHRGILKTEALTKYLLETSAYPREHEQLKGLREATVEKHKYWSLMNVPVDEGLFISMLLKIMNAKKTIELGVFTGYSLLATALALPQDGKIIAVDPDKEAYQTGVPFIKKAGVEHKINFIQSDAMSVLNDLIADGKEEGTLDFAMVDADKENYLNYHELLLKLVRVGGIIAYDNTLWFGSVARSEEEEMMDFERAGRVHLMKLNKFLASDPRVELSHLSIGDGVALCRRLY,0.084,-1.0757207139381184,s^(-1),wildtype,SABIO, +train_WT_idx002064,train,kcat,esmc,5,WT,2064,1.1.1.41,Rhodomicrobium vannielii,nad+,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,MSSSSHRGILKTEALTKYLLETSAYPREHEQLKGLREATVEKHKYWSLMNVPVDEGLFISMLLKIMNAKKTIELGVFTGYSLLATALALPQDGKIIAVDPDKEAYQTGVPFIKKAGVEHKINFIQSDAMSVLNDLIADGKEEGTLDFAMVDADKENYLNYHELLLKLVRVGGIIAYDNTLWFGSVARSEEEEMMDFERAGRVHLMKLNKFLASDPRVELSHLSIGDGVALCRRLY,0.112,-0.9507819773298184,s^(-1),wildtype,SABIO, +train_WT_idx002066,train,kcat,esmc,5,WT,2066,1.1.1.41,Escherichia coli,nad+,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MDVRQVLHMKGGAGENSYAMNSFIQRQVISITKPITEAAITALYSGDTVTTRLAIADLGCSSGPNALFAVTELIKTVEELRKKMGRENSPEYQIFLNDLPGNDFNAIFRSLPIENDVDGVCFINGVPGSFYGRLFPRNTLHFIHSSYSLMWLSQVPIGIESNKGNIYMANTCPQSVLNAYYKQFQEDHALFLRCRAQEVVPGGRMVLTILGRRSEDRASTECCLIWQLLAMALNQMVSEGLIEEEKMDKFNIPQYTPSPTEVEAEILKEGSFLIDHIEASEIYWSSCTKDGDGGGSVEEEGYNVARCMRAVAEPLLLDHFGEAIIEDVFHRYKLLIIERMSKEKTKFINVIVSLIRKSD,0.092,-1.0362121726544449,s^(-1),wildtype,SABIO, +train_WT_idx002067,train,kcat,esmc,5,WT,2067,1.1.1.41,Homo 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sapiens,nad+,N=c1nc([O-])c2c([nH]1)NC[C@H](CNc1ccc(C(=O)N[C@@H](CCC([O-])=N[C@@H](CCC(=O)[O-])C(=O)O)C(=O)O)cc1)N2,MQACCGGNSMASLQQPGRVQGSVFPPIMPPVTKFSQQLKFNISKPFRSSFLKRNLVSEMRASSVSLPNVEISSKEIPFEDYGLGEVDPEVRTIITKEKDRQFRSLELIASENFTSRAVMEAVGSCLTNKYSEGLPGKRYYGGNEYIDQLETLCQNRALAAFRLDSTKWGVNVQPLSGSPANFAVYTAILSPHDRIMGLDLPHGGHLSHGFMTAKRRVSGTSIYFESMPYRLDESTGIVDYDMLEKTATLFRPKLIIAGASAYSRDFDYPRMRKIADSVGAFLMMDMAHISGLVAASVVADPFEYCDIVTTTTHKSLRGPRGGMIFFRKDPINGVDLESAVNNAVFPGLQGGPHNHTIGGLAVCLKHAQSPEFKAYQKRVVSNCRALANRLVELGFKLVSGGSDNHLVLVDLRPMGMDGARVEKILDMASITLNKNSVPGDKSALVPGGIRIGSPAMTTRGLSEKDFVVVADFIKEGVEITMEAKKAAPGSKLQDFNKFVTSPEFPLKERVKSLKERVETFTSRFPIPGV,7.6,0.8808135922807914,s^(-1),wildtype,SABIO, +train_WT_idx002112,train,kcat,esmc,5,WT,2112,1.1.1.41,Homo 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sapiens,nad+,N[C@@H](CO)C(=O)O,MQACCGGNSMASLQQPGRVQGSVFPPIMPPVTKFSQQLKFNISKPFRSSFLKRNLVSEMRASSVSLPNVEISSKEIPFEDYGLGEVDPEVRTIITKEKDRQFRSLELIASENFTSRAVMEAVGSCLTNKYSEGLPGKRYYGGNEYIDQLETLCQNRALAAFRLDSTKWGVNVQPLSGSPANFAVYTAILSPHDRIMGLDLPHGGHLSHGFMTAKRRVSGTSIYFESMPYRLDESTGIVDYDMLEKTATLFRPKLIIAGASAYSRDFDYPRMRKIADSVGAFLMMDMAHISGLVAASVVADPFEYCDIVTTTTHKSLRGPRGGMIFFRKDPINGVDLESAVNNAVFPGLQGGPHNHTIGGLAVCLKHAQSPEFKAYQKRVVSNCRALANRLVELGFKLVSGGSDNHLVLVDLRPMGMDGARVEKILDMASITLNKNSVPGDKSALVPGGIRIGSPAMTTRGLSEKDFVVVADFIKEGVEITMEAKKAAPGSKLQDFNKFVTSPEFPLKERVKSLKERVETFTSRFPIPGV,3.8,0.5797835966168101,s^(-1),wildtype,SABIO, +train_WT_idx002115,train,kcat,esmc,5,WT,2115,1.1.1.41,Homo 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sapiens,mn2+,N=C(O)OP(=O)(O)O,MKRDYVTTETYTKEEMHYLVDLSLKIKEAIKNGYYPQLLKNKSLGMIFQQSSTRTRVSFETAMEQLGGHGEYLAPGQIQLGGHETIEDTSRVLSRLVDILMARVERHHSIVDLANCATIPVINGMSDYNHPTQELGDLCTMVEHLPEGKKLEDCKVVFVGDATQVCFSLGLITTKMGMNFVHFGPEGFQLNEEHQAKLAKNCEVSGGSFLVTDDASSVEGADFLYTDVWYGLYEAELSEEERMKVFYPKYQVNQEMMDRAGANCKFMHCLPATRGEEVTDEVIDGKNSICFDEAENRLTSIRGLLVYLMNDYEAKNPYDLIKQAEAKKELEVFLDTQSI,1495.0,3.1746411926604483,s^(-1),wildtype,SABIO, +train_WT_idx002134,train,kcat,esmc,5,WT,2134,1.1.1.41,Homo sapiens,mn2+,O=P([O-])([O-])[O-],MNSVFQGRSLLAEKDFSRAELEYLVDFSIHLKELKKKGIPHHYLEGKNIALLFEKTSTRTRSAFTTAAIDLGAHPEYLGANDIQLGKKESVEDTAIVLGSMFDGIEFRGFSQEVVEDLAKYSGVPVWNGLTDQWHPTQMIADFMTVKENFGRLEGITLVYVGDGRNNMANSLLVTGAILGVNVRICAPKELFPSDEVVNYAKEFAKESGAELMITDDVAKGVKGANVLYTDVWVSMGEEDKFEERVNLLKPYQINMAMLEKTENMDGDLIVLHCLPAFHDTKTQYGEMVAEKFGITEMEITDEVFRSKYGRQFEEAENRMHSIKAIMAATLGNLFIPRV,70.5,1.8481891169913987,s^(-1),wildtype,SABIO, +train_WT_idx002135,train,kcat,esmc,5,WT,2135,1.1.1.41,Homo 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falciparum,nadp+,O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MTQFTDIDKLAVSTIRILAVDTVSKANSGHPGAPLGMAPAAHVLWSQMRMNPTNPDWINRDRFVLSNGHAVALLYSMLHLTGYDLSIEDLKQFRQLGSRTPGHPEFELPGVEVTTGPLGQGISNAVGMAMAQANLAATYNKPGFTLSDNYTYVFLGDGCLQEGISSEASSLAGHLKLGNLIAIYDDNKITIDGATSISFDEDVAKRYEAYGWEVLYVENGNEDLAGIAKAIAQAKLSKDKPTLIKMTTTIGYGSLHAGSHSVHGAPLKADDVKQLKSKFGFNPDKSFVVPQEVYDHYQKTILKPGVEANNKWNKLFSEYQKKFPELGAELARRLSGQLPANWESKLPTYTAKDSAVATRKLSETVLEDVYNQLPELIGGSADLTPSNLTRWKEALDFQPPSSGSGNYSGRYIRYGIREHAMGAIMNGISAFGANYKPYGGTFLNFVSYAAGAVRLSALSGHPVIWVATHDSIGVGEDGPTHQPIETLAHFRSLPNIQVWRPADGNEVSAAYKNSLESKHTPSIIALSRQNLPQLEGSSIESASKGGYVLQDVANPDIILVATGSEVSLSVEAAKTLAAKNIKARVVSLPDFFTFDKQPLEYRLSVLPDNVPIMSVEVLATTCWGKYAHQSFGIDRFGASGKAPEVFKFFGFTPEGVAERAQKTIAFYKGDKLISPLKKAF,46.3,1.665580991017953,s^(-1),wildtype,SABIO, +train_WT_idx002142,train,kcat,esmc,5,WT,2142,1.1.1.42,Sus 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coli,isocitrate,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)/C=C/c1ccccc1,MESLKEMRKAQKSEGPAAILAIGTATPDNVYIQADYPDYYFKITKSEHMTELKDKFKTLCEKSMIRKRHMCFSQEFLKANPEVCKHMGKSLNARQDIAVVETPRIGKEAAVKAIKEWGHPKSSITHLIFCTSAGVDMPGADYQLTRMLGLNPSVKRMMIYQQGCYAGGTVLRLAKDLAENNKGSRVLVVCSELTAPTFRGPSPDAVDSLVGQALFADGAAALVVGADPDTSVERALYYIVSASQMLLPDSDGAIEGHIREEGLTVHLKKDVPALFSANIDTPLVEAFRPLGISDWNSIFWIAHPGGPAILDQIEVKLGLKEDKLRASKHVMSEYGNMSSSCVLFVLDEMRNKSLQDGKSTTGEGLDWGVLFGFGPGLTVETVVLRSVPVEA,0.001166667,-2.933053086285267,s^(-1),wildtype,SABIO, +train_WT_idx002159,train,kcat,esmc,5,WT,2159,1.1.1.42,Escherichia coli,isocitrate,O=C(C=Cc1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,MTTTTTILETCHIPPPPAANDLSIPLSFFDIKWLHYHPVRRLLFYHHPSSKSQFLHTIVPHLKQSLSLALTHYLPVAGNLLYPSNTEKFPQLRYAAGDSVPVTIAESNSDFESLTGNHTRDADQFYDLLPPIPPIEEESDWKLINIFAVQITLFPGEGICIGFSNHHCLGDARSIVGFISAWGEINGIGGYEGFLSNHSDSLSLPIFDRSFINDPNKIDAIFWKVLRNIPLKTASFPLPTNRVRSTFLLRRSDIEKLKTATKSPASSFVAAAAFVWSCMVKSGDKSDENAPELFIIPADARGRVDPPIPENYFGNCIVSSVAQVERGKLAAEDGFAVAAEAIGGEIEGKLKNRDEILRGAENWMSDIFKCFGMSVLGVSGSPKFDLLKADFGWGKARKLEVLSIDGENHSMSLCSSSDFNGGLEVGLSLPRERMAAFEEVFRASIMAASGPARRSPALVEPL,8.7,0.9395192526186185,s^(-1),wildtype,SABIO, +train_WT_idx002160,train,kcat,esmc,5,WT,2160,1.1.1.42,Escherichia coli,isocitrate,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccccc1,MAPLVKNHGEPQHAKILAIGTANPPNVYYQKDYPDFLFRVTKNEHRTDLREKFDRICEKSRTRKRYLHLTEEILKANPSIYTYGAPSLDVRQDMLNSEVPKLGQQAALKAIKEWGQPISKITHLIFCTASCVDMPGADFQLVKLLGLNPSVTRTMIYEAGCYAGATVLRLAKDFAENNEGARVLVVCAEITTVFFHGLTDTHLDILVGQALFADGASAVIVGANPEPKIERPLFEIVACRQTIIPNSEHGVVANIREMGFTYYLSGEVPKFVGGNVVDFLTKTFEKVDGKNKDWNSLFFSVHPGGPAIVDQVEEQLGLKEGKLRATRHVLSEYGNMGAPSVHFILDDMRKKSIEEGKSTTGEGLEWGVVIGIGPGLTVETAVLRSESIPC,0.007166667,-2.1446827746043144,s^(-1),wildtype,SABIO, +train_WT_idx002161,train,kcat,esmc,5,WT,2161,1.1.1.42,Escherichia coli,isocitrate,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CC(=O)O,MAPVVKNEPQHAKILAIGTANPPNVFHQKDYPDFLFRVTKNEHRTDLREKFDRICEKSRTKKRYLHLTEEMLKANPNIYTYGAPSLNVRQDICNIEVPKLGQEASLKAIKEWGQPISKITHLIFCTASCVDMPGCDFQLIKLLGLDPSVTRTMIYEAGCYAGATVLRMAKDFAENNKGARVLVVCAEITTVFFHGLTDTHLDILVGQALFADGASAVIVGANPEPEIERPLFEIVACRQTILPNSEHGVVANIREMGFNYYLSGDVPKFVGGNVVDFMTKTFEKVDGKNKDWNSLFFSVHPGGPAIVDQVEEKLGLKEGKLRATRHVLSEYGNMGAPTVHFILDEMRNKSIEEGKTTTGEGLEWGVVIGIGPGLTVETAVLRSEFITY,0.017,-1.7695510786217261,s^(-1),wildtype,SABIO, +train_WT_idx002162,train,kcat,esmc,5,WT,2162,1.1.1.42,Escherichia coli,isocitrate,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MAELTALHTLTAQMKREGIRRLLVLSGEEGWCFEHTLKLRDALPGDWLWISPRPDAENHCSPSALQTLLGREFRHAVFDARHGFDAAAFAALSGTLKAGSWLVLLLPVWEEWENQPDADSLRWSDCPDPIATPHFVQHLKRVLTADNEAILWRQNQPFSLAHFTPRTDWYPATGAPQPEQQQLLKQLMTMPPGVAAVTAARGRGKSALAGQLISRIAGRAIVTAPAKASTDVLAQFAGEKFRFIAPDALLASDEQADWLVVDEAAAIPAPLLHQLVSRFPRTLLTTTVQGYEGTGRGFLLKFCARFPHLHRFELQQPIRWAQGCPLEKMVSEALVFDDENFTHTPQGNIVISAFEQTLWQSDPETPLKVYQLLSGAHYRTSPLDLRRMMDAPGQHFLQAAGENEIAGALWLVDEGGLSQQLSQAVWAGFRRPRGNLVAQSLAAHGNNPLAATLRGRRVSRIAVHPARQREGTGRQLIAGALQYTQDLDYLSVSFGYTGELWRFWQRCGFVLVRMGNHREASSGCYTAMALLPMSDAGKQLAEREHYRLRRDAQALAQWNGETLPVDPLNDAVLSDDDWLELAGFAFAHRPLLTSLGCLLRLLQTSELALPALRGRLQKNASDAQLCTTLKLSGRKMLLVRQREEAAQALFALNDVRTERLRDRITQWQLFH,0.0295,-1.530177984021837,s^(-1),wildtype,SABIO, +train_WT_idx002163,train,kcat,esmc,5,WT,2163,1.1.1.42,Escherichia coli,isocitrate,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MAELTALHTLTAQMKREGIRRLLVLSGEEGWCFEHTLKLRDALPGDWLWISPRPDAENHCSPSALQTLLGREFRHAVFDARHGFDAAAFAALSGTLKAGSWLVLLLPVWEEWENQPDADSLRWSDCPDPIATPHFVQHLKRVLTADNEAILWRQNQPFSLAHFTPRTDWYPATGAPQPEQQQLLKQLMTMPPGVAAVTAARGRGKSALAGQLISRIAGRAIVTAPAKASTDVLAQFAGEKFRFIAPDALLASDEQADWLVVDEAAAIPAPLLHQLVSRFPRTLLTTTVQGYEGTGRGFLLKFCARFPHLHRFELQQPIRWAQGCPLEKMVSEALVFDDENFTHTPQGNIVISAFEQTLWQSDPETPLKVYQLLSGAHYRTSPLDLRRMMDAPGQHFLQAAGENEIAGALWLVDEGGLSQQLSQAVWAGFRRPRGNLVAQSLAAHGNNPLAATLRGRRVSRIAVHPARQREGTGRQLIAGALQYTQDLDYLSVSFGYTGELWRFWQRCGFVLVRMGNHREASSGCYTAMALLPMSDAGKQLAEREHYRLRRDAQALAQWNGETLPVDPLNDAVLSDDDWLELAGFAFAHRPLLTSLGCLLRLLQTSELALPALRGRLQKNASDAQLCTTLKLSGRKMLLVRQREEAAQALFALNDVRTERLRDRITQWQLFH,0.0537,-1.2700257143004445,s^(-1),wildtype,SABIO, +train_WT_idx002164,train,kcat,esmc,5,WT,2164,1.1.1.42,Escherichia coli,isocitrate,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MAELTALHTLTAQMKREGIRRLLVLSGEEGWCFEHTLKLRDALPGDWLWISPRPDAENHCSPSALQTLLGREFRHAVFDARHGFDAAAFAALSGTLKAGSWLVLLLPVWEEWENQPDADSLRWSDCPDPIATPHFVQHLKRVLTADNEAILWRQNQPFSLAHFTPRTDWYPATGAPQPEQQQLLKQLMTMPPGVAAVTAARGRGKSALAGQLISRIAGRAIVTAPAKASTDVLAQFAGEKFRFIAPDALLASDEQADWLVVDEAAAIPAPLLHQLVSRFPRTLLTTTVQGYEGTGRGFLLKFCARFPHLHRFELQQPIRWAQGCPLEKMVSEALVFDDENFTHTPQGNIVISAFEQTLWQSDPETPLKVYQLLSGAHYRTSPLDLRRMMDAPGQHFLQAAGENEIAGALWLVDEGGLSQQLSQAVWAGFRRPRGNLVAQSLAAHGNNPLAATLRGRRVSRIAVHPARQREGTGRQLIAGALQYTQDLDYLSVSFGYTGELWRFWQRCGFVLVRMGNHREASSGCYTAMALLPMSDAGKQLAEREHYRLRRDAQALAQWNGETLPVDPLNDAVLSDDDWLELAGFAFAHRPLLTSLGCLLRLLQTSELALPALRGRLQKNASDAQLCTTLKLSGRKMLLVRQREEAAQALFALNDVRTERLRDRITQWQLFH,0.0633,-1.198596289982645,s^(-1),wildtype,SABIO, +train_WT_idx002165,train,kcat,esmc,5,WT,2165,1.1.1.42,Escherichia coli,isocitrate,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccccc1,MASPSSPLVFSVNRCVPQIVRPANPTPREVKQLSDIDDQEGRRFQIPVIMFYRNNPLMEGKDPVKVIREALGKALVYYYPFAGRLIEGDNRKLMVDCTGEGVLFIEADADTTLENLGDAIQPMCPCFEELLYDVPGSTTILGSPLILIQVTRLRCGGFIFALRLNHTMSDAAGLIQFLDTIGEMAQGLSVPSLLPIWQRELLNARNPPRITRIHHEYEKVTNTKGTLMAMDENSLVHRSFFFGREEIRALRNRLPASLGACSTFEVLMACVWRCRTIAFAVDPDEVVRISCIINMRGKHGFELPPGYYGNAFVTPASITKAGMLCKNPLEFAIRLVKKAKAEMSQEYIKSVADLMVIKGRPLFTQPGNFTVSDVTRAGLGEVDFGWGKPVYGGVARACPIISFRMLFRNSKGEEGSVIPIWLPPPVMERFEQELKRMTKKAELLITSML,0.045,-1.3467874862246563,s^(-1),wildtype,SABIO, +train_WT_idx002166,train,kcat,esmc,5,WT,2166,1.1.1.42,Escherichia coli,isocitrate,OCc1ccccc1,MAHDQSLSFEVCRRKPELIRPAKQTPHEFKKLSDVEDQEGLRFQIPVIQFYKHNNESMQERDPVQVIREGIARALVYYYPFAGRLREVDGRKLVVECTGEGVMFIEADADVTLEQFGDALQPPFPCFDQLLFDVPGSGGILDSPLLLIQVTRLKCGSFIFALRLNHTMADAAGIVLFMKAVGEMARGAATPSTLPVWDRHILNARVPPQVTFNHREYEEVKGTIFTPFDDLAHRSFFFGSTEISAMRKQIPPHLRSCSTTIEVLTACLWRCRTLAIKPNPDEEVRMICIVNARSKFNPPLPDGYYGNAFAIPAAVTTAGKLCNNPLGFALELIRKAKREVTEEYMHSVADLMVATGRPHFTVVNTYLVSDVTRAGFGEVDFGWGEAVYGGPAKGGVGVIPGVTSFYIPLRNRQGEKGIVLPICLPSAAMEIFAEALNNTLNGKEIEIAKHFTQSSL,44.6,1.649334858712142,s^(-1),wildtype,SABIO, +train_WT_idx002167,train,kcat,esmc,5,WT,2167,1.1.1.42,Escherichia coli,isocitrate,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)/C=C/c1ccccc1,MAHDQSLSFEVCRRKPELIRPAKQTPHEFKKLSDVEDQEGLRFQIPVIQFYKHNNESMQERDPVQVIREGIARALVYYYPFAGRLREVDGRKLVVECTGEGVMFIEADADVTLEQFGDALQPPFPCFDQLLFDVPGSGGILDSPLLLIQVTRLKCGSFIFALRLNHTMADAAGIVLFMKAVGEMARGAATPSTLPVWDRHILNARVPPQVTFNHREYEEVKGTIFTPFDDLAHRSFFFGSTEISAMRKQIPPHLRSCSTTIEVLTACLWRCRTLAIKPNPDEEVRMICIVNARSKFNPPLPDGYYGNAFAIPAAVTTAGKLCNNPLGFALELIRKAKREVTEEYMHSVADLMVATGRPHFTVVNTYLVSDVTRAGFGEVDFGWGEAVYGGPAKGGVGVIPGVTSFYIPLRNRQGEKGIVLPICLPSAAMEIFAEALNNTLNGKEIEIAKHFTQSSL,0.65,-0.18708664335714442,s^(-1),wildtype,SABIO, +train_WT_idx002168,train,kcat,esmc,5,WT,2168,1.1.1.42,Escherichia coli,isocitrate,C[C@@H]1CN(C)[C@@H]2Cc3c[nH]c4cccc(c34)[C@H]2[C@H]1O,MKKQVTFKPFRLSPVDHSLPKVYIFKSLYFRGVDDTGSLSRLQDGIDRLISCLPFLSGEVVPCADIPDKVGVLQVQMPCPSLQEIPMLLVKSYPNHTWPAASTSERWRNTALLDQSYRPLPDFIPPSKPRPVLRFQANFLADGLMLCMGYNHSVFDGTGAGNILEMLADCCRANPNSILALPTNGDIESELRGLLSSPGVAVANASQEAYAINCAHTEVEPEPSSAMLYCWPFLLSSEKIECLQEACNSLLPHIVRLYSGTQSSLINQDTNWPHILSSNDVLTALLAVSIEKAREATGALGHMSRSLAMAVNLRERLKPMPRHYLGNLVTTVWVSHHRPAVKDLETMVLPVPACNRHEIDRDDLLWITHVAFRIRLGLNAINEEHIRGLIHYLHSQDDWEQIGIHFTDPIFISSWRHLKVYELDFGPTIGHAEHFEMDVGTTDGVCVVMPANTRAVGKTKKAPWDIRIVLNPEVLQALIASAIFGWAMVKDAST,0.6,-0.22184874961635637,s^(-1),wildtype,SABIO, +train_WT_idx002170,train,kcat,esmc,5,WT,2170,1.1.1.42,Escherichia coli,isocitrate,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CC(=O)O,MNHLRAEGPASVLAIGTANPENILLQDEFPDYYFRVTKSEHMTQLKEKFRKICDKSMIRKRNCFLNEEHLKQNPRLVEHEMQTLDARQDMLVVEVPKLGKDACAKAIKEWGQPKSKITHLIFTSASTTDMPGADYHCAKLLGLSPSVKRVMMYQLGCYGGGTVLRIAKDIAENNKGARVLAVCCDIMACLFRGPSESDLELLVGQAIFGDGAAAVIVGAEPDESVGERPIFELVSTGQTILPNSEGTIGGHIREAGLIFDLHKDVPMLISNNIEKCLIEAFTPIGISDWNSIFWITHPGGKAILDKVEEKLHLKSDKFVDSRHVLSEHGNMSSSTVLFVMDELRKRSLEEGKSTTGDGFEWGVLFGFGPGLTVERVVVRSVPIKY,0.01198333,-1.9214224808059188,s^(-1),wildtype,SABIO, +train_WT_idx002171,train,kcat,esmc,5,WT,2171,1.1.1.42,Escherichia coli,isocitrate,CC(C)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MNHLRAEGPASVLAIGTANPENILLQDEFPDYYFRVTKSEHMTQLKEKFRKICDKSMIRKRNCFLNEEHLKQNPRLVEHEMQTLDARQDMLVVEVPKLGKDACAKAIKEWGQPKSKITHLIFTSASTTDMPGADYHCAKLLGLSPSVKRVMMYQLGCYGGGTVLRIAKDIAENNKGARVLAVCCDIMACLFRGPSESDLELLVGQAIFGDGAAAVIVGAEPDESVGERPIFELVSTGQTILPNSEGTIGGHIREAGLIFDLHKDVPMLISNNIEKCLIEAFTPIGISDWNSIFWITHPGGKAILDKVEEKLHLKSDKFVDSRHVLSEHGNMSSSTVLFVMDELRKRSLEEGKSTTGDGFEWGVLFGFGPGLTVERVVVRSVPIKY,0.00975,-2.0109953843014634,s^(-1),wildtype,SABIO, +train_WT_idx002172,train,kcat,esmc,5,WT,2172,1.1.1.42,Escherichia coli,isocitrate,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccccc1O,MAPSVKDQVEPQHAKILAIGTANPPNVYYQEDYPDFLFRVTKNEHRTDLREKFDRICEKSRTRKRYLYLTEEILKANPCIYTYGAPSLDVRQDMLNPEVPKLGQEAALKAIKEWGQPISKITHLIFCTASCVDMPGADFQLVKLLGLNPSVTRTMIYEAGCYAGATVLRLAKDFAENNEGARVLVVCAEITTVFFHGLTDTHLDILVGQALFADGASAVIVGANPEPEIESPLFEIVACRQTIIPNSEHGVVANIREMGFNYYLSGEVPKFVGGNVVDFLTKTFEKVDGKNKDWNSLFFSVHPGGPAIVDQVEEQLGLKEGKLRATRHVLSEYGNMGAPSVHFILDEMRKKSIEEGKATTGEGLEWGVVIGIGPGLTVETAVLRSEFITC,0.02933333,-1.5326386319211422,s^(-1),wildtype,SABIO, +train_WT_idx002173,train,kcat,esmc,5,WT,2173,1.1.1.42,Escherichia coli,oxalosuccinate,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MAYLDEIQLKEMGFKSVGENVKISDKASFYGCDNISIGNNVRIDDFCVFSAGEGGIDIHDYIHIAVYSSIIGKGKVTISDYANISSRVSIYSSNEYYSGNYMSNPVVPSEYTNIHSGTVFIGKHVIIGCGSIVLPDVILHEGAAIGALSVVKEDCEAFTVNVGIPAKPISERSKKLLELESVFKPSAIGDNL,21.6,1.334453751150931,s^(-1),wildtype,SABIO, +train_WT_idx002175,train,kcat,esmc,5,WT,2175,1.1.1.42,Escherichia coli,oxalosuccinate,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MAHDQSLSFEVCRRKPELIRPAKQTPHEFKKLSDVEDQEGLRFQIPVIQFYKHNNESMQERDPVQVIREGIARALVYYYPFAGRLREVDGRKLVVECTGEGVMFIEADADVTLEQFGDALQPPFPCFDQLLFDVPGSGGILDSPLLLIQVTRLKCGSFIFALRLNHTMADAAGIVLFMKAVGEMARGAATPSTLPVWDRHILNARVPPQVTFNHREYEEVKGTIFTPFDDLAHRSFFFGSTEISAMRKQIPPHLRSCSTTIEVLTACLWRCRTLAIKPNPDEEVRMICIVNARSKFNPPLPDGYYGNAFAIPAAVTTAGKLCNNPLGFALELIRKAKREVTEEYMHSVADLMVATGRPHFTVVNTYLVSDVTRAGFGEVDFGWGEAVYGGPAKGGVGVIPGVTSFYIPLRNRQGEKGIVLPICLPSAAMEIFAEALNNTLNGKEIEIAKHFTQSSL,19.5,1.290034611362518,s^(-1),wildtype,SABIO, +train_WT_idx002176,train,kcat,esmc,5,WT,2176,1.1.1.42,Escherichia coli,oxalosuccinate,O=C(O)[C@@H]1CCC=N1,MVFEENSDEVRVITLDHPNKHNPFSRTLETSVKDALARANADDSVRAVVVYGGAERSFSAGGDFNEVKQLSRSEDIEEWIDRVIDLYQAVLNVNKPTIAAVDGYAIGMGFQFALMFDQRLMASTANFVMPELKHGIGCSVGAAILGFTHGFSTMQEIIYQCQSLDAPRCVDYRLVNQVVESSALLDAAITQAHVMASYPASAFINTKRAVNKPFIHLLEQTRDASKAVHKAAFQARDAQGHFKNVLGKKY,1.52,0.18184358794477257,s^(-1),wildtype,SABIO, +train_WT_idx002177,train,kcat,esmc,5,WT,2177,1.1.1.42,Escherichia coli,(r)-2-hydroxyglutarate,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CC(=O)O,MVFEENSDEVRVITLDHPNKHNPFSRTLETSVKDALARANADDSVRAVVVYGGAERSFSAGGDFNEVKQLSRSEDIEEWIDRVIDLYQAVLNVNKPTIAAVDGYAIGMGFQFALMFDQRLMASTANFVMPELKHGIGCSVGAAILGFTHGFSTMQEIIYQCQSLDAPRCVDYRLVNQVVESSALLDAAITQAHVMASYPASAFINTKRAVNKPFIHLLEQTRDASKAVHKAAFQARDAQGHFKNVLGKKY,1.7,0.23044892137827394,s^(-1),wildtype,SABIO, +train_WT_idx002178,train,kcat,esmc,5,WT,2178,1.1.1.42,Homo 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lividans,nadp+,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MVTKHQIEEDHLDGATTDPEVKRVKLENNVEEIQPEQAETNKQEGTDKENKGKFEKETERIGGSEVVTDVEKGIVKFEFDGVEYTFKERPSVVEENEGKIEFRVVNNDNTKENMMVLTGLKNIFQKQLPKMPKEYIARLVYDRSHLSMAVIRKPLTVVGGITYRPFDKREFAEIVFCAISSTEQVRGYGAHLMNHLKDYVRNTSNIKYFLTYADNYAIGYFKKQGFTKEITLDKSIWMGYIKDYEGGTLMQCSMLPRIRYLDAGKILLLQEAALRRKIRTISKSHIVRPGLEQFKDLNNIKPIDPMTIPGLKEAGWTPEMDALAQRPKRGPHDAAIQNILTELQNHAAAWPFLQPVNKEEVPDYYDFIKEPMDLSTMEIKLESNKYQKMEDFIYDARLVFNNCRMYNGENTSYYKYANRLEKFFNNKVKEIPEYSHLID,1.7,0.23044892137827394,s^(-1),wildtype,SABIO, +train_WT_idx002211,train,kcat,esmc,5,WT,2211,1.1.1.42,Streptomyces lividans,nad+,NCCCNCCCCNCCCN,MISSFEVRKATIDDYFELRNLICDVTRCTETLSREQAEERFRYNTYHPYCLVDTENGRIVGYAGFYIIPHLGRKNDSRIEHVIISKEYRNRGLGRLLCKQIIEDAKNKFNCGRIDLTVESHIAKKLYSSLEFEKVNTEVMRNSFLDLTPKSD,9.0,0.9542425094393249,s^(-1),wildtype,SABIO, +train_WT_idx002212,train,kcat,esmc,5,WT,2212,1.1.1.42,Streptomyces lividans,nad+,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MGLRTAKKRGLGGGGKWKREEGGGTRGRREVRPACFLQSGGRGDPGDVGGPAGNPGCSPHPRAATRPPPLPAHTPAHTPEWCGAASAEAAEPRRAGPHLCIPAPGLTKTPILEKVPRKMAAKTPSSEESGLPKLPVPPLQQTLATYLQCMRHLVSEEQFRKSQAIVQQFGAPGGLGETLQQKLLERQEKTANWVSEYWLNDMYLNNRLALPVNSSPAVIFARQHFPGTDDQLRFAASLISGVLSYKALLDSHSIPTDCAKGQLSGQPLCMKQYYGLFSSYRLPGHTQDTLVAQNSSIMPEPEHVIVACCNQFFVLDVVINFRRLSEGDLFTQLRKIVKMASNEDERLPPIGLLTSDGRSEWAEARTVLVKDSTNRDSLDMIERCICLVCLDAPGGVELSDTHRALQLLHGGGYSKNGANRWYDKSLQFVVGRDGTCGVVCEHSPFDGIVLVQCTEHLLKHVTQSSRKLIRADSVSELPAPRRLRWKCSPEIQGHLASSAEKLQRIVKNLDFIVYKFDNYGKTFIKKQKCSPDAFIQVALQLAFYRLHRRLVPTYESASIRRFQEGRVDNIRSATPEALAFVRAVTDHKAAVPASEKLLLLKDAIRAQTAYTVMAITGMAIDNHLLALRELARAMCKELPEMFMDETYLMSNRFVLSTSQVPTTTEMFCCYGPVVPNGYGACYNPQPETILFCISSFHSCKETSSSKFAKAVEESLIDMRDLCSLLPPTESKPLATKEKATRPSQGHQP,99.6,1.9982593384236986,s^(-1),wildtype,SABIO, +train_WT_idx002213,train,kcat,esmc,5,WT,2213,1.1.1.42,Acidithiobacillus thiooxidans,nadp+,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MLSRSRCVSRAFSRSLSAFQKGNCPLGRRSLPGVSLCQGPGYPNSRKVVINNSVFSVRFFRTTAVCKDDLVTVKTPAFAESVTEGDVRWEKAVGDTVAEDEVVCEIETDKTSVQVPSPANGVIEALLVPDGGKVEGGTPLFTLRKTGAAPAKAKPAEAPAAAAPKAEPTAAAVPPPAAPIPTQMPPVPSPSQPPSGKPVSAVKPTVAPPLAEPGAGKGLRSEHREKMNRMRQRIAQRLKEAQNTCAMLTTFNEIDMSNIQEMRARHKEAFLKKHNLKLGFMSAFVKASAFALQEQPVVNAVIDDTTKEVVYRDYIDISVAVATPRGLVVPVIRNVEAMNFADIERTITELGEKARKNELAIEDMDGGTFTISNGGVFGSLFGTPIINPPQSAILGMHGIFDRPVAIGGKVEVRPMMYVALTYDHRLIDGREAVTFLRKIKAAVEDPRVLLLDL,30.0,1.4771212547196624,s^(-1),wildtype,SABIO, +train_WT_idx002214,train,kcat,esmc,5,WT,2214,1.1.1.42,Bifidobacterium longum,nadp+,CC(=O)OP(=O)(O)O,MVTFLEKISERAKKLNKTIALPETEDIRTLQAAAKILERGIADIVLVGNEADIKALAGDLDLSKAKIVDPKTYEKKDEYINAFYELRKHKGITLENAAEIMSDYVYFAVMMAKLGEVDGVVSGAAHSSSDTLRPAVQIVKTAKGAALASAFFIISVPDCEYGSDGTFLFADSGMVEMPSVEDVANIAVISAKTFELLVQDVPKVAMLSYSTKGSAKSKLTEATIASTKLAQELAPDIAIDGELQVDAAIVPKVAASKAPGSPVAGKANVFIFPDLNCGNIAYKIAQRLAKAEAYGPITQGLAKPINDLSRGCSDEDIVGAVAITCVQAAAQDK,4110.0,3.6138418218760693,s^(-1),wildtype,SABIO, +train_WT_idx002215,train,kcat,esmc,5,WT,2215,1.1.1.42,Homo sapiens,nadp+,CC(=O)OP(=O)(O)O,MSRIIMLIPTGTSVGLTSVSLGVIRAMERKGVRLSVFKPIAQPRTGGDAPDQTTTIVRANSSTTTAAEPLKMSYVEGLLSSNQKDVLMEEIVANYHANTKDAEVVLVEGLVPTRKHQFAQSLNYEIAKTLNAEIVFVMSQGTDTPEQLKERIELTRNSFGGAKNTNITGVIVNKLNAPVDEQGRTRPDLSEIFDDSSKAKVNNVDPAKLQESSPLPVLGAVPWSFDLIATRAIDMARHLNATIINEGDINTRRVKSVTFCARSIPHMLEHFRAGSLLVTSADRPDVLVAACLAAMNGVEIGALLLTGGYEMDARISKLCERAFATGLPVFMVNTNTWQTSLSLQSFNLEVPVDDHERIEKVQEYVANYINADWIESLTATSERSRRLSPPAFRYQLTELARKAGKRIVLPEGDEPRTVKAAAICAERGIATCVLLGNPAEINRVAASQGVELGAGIEIVDPEVVRESYVGRLVELRKNKGMTETVAREQLEDNVVLGTLMLEQDEVDGLVSGAVHTTANTIRPPLQLIKTAPGSSLVSSVFFMLLPEQVYVYGDCAINPDPTAEQLAEIAIQSADSAAAFGIEPRVAMLSYSTGTSGAGSDVEKVREATRLAQEKRPDLMIDGPLQYDAAVMADVAKSKAPNSPVAGRATVFIFPDLNTGNTTYKAVQRSADLISIGPMLQGMRKPVNDLSRGALVDDIVYTIALTAIQSAQQQ,227.3,2.356599435724971,s^(-1),wildtype,SABIO, +train_WT_idx002216,train,kcat,esmc,5,WT,2216,1.1.1.42,Homo sapiens,nadp+,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MSRIIMLIPTGTSVGLTSVSLGVIRAMERKGVRLSVFKPIAQPRTGGDAPDQTTTIVRANSSTTTAAEPLKMSYVEGLLSSNQKDVLMEEIVANYHANTKDAEVVLVEGLVPTRKHQFAQSLNYEIAKTLNAEIVFVMSQGTDTPEQLKERIELTRNSFGGAKNTNITGVIVNKLNAPVDEQGRTRPDLSEIFDDSSKAKVNNVDPAKLQESSPLPVLGAVPWSFDLIATRAIDMARHLNATIINEGDINTRRVKSVTFCARSIPHMLEHFRAGSLLVTSADRPDVLVAACLAAMNGVEIGALLLTGGYEMDARISKLCERAFATGLPVFMVNTNTWQTSLSLQSFNLEVPVDDHERIEKVQEYVANYINADWIESLTATSERSRRLSPPAFRYQLTELARKAGKRIVLPEGDEPRTVKAAAICAERGIATCVLLGNPAEINRVAASQGVELGAGIEIVDPEVVRESYVGRLVELRKNKGMTETVAREQLEDNVVLGTLMLEQDEVDGLVSGAVHTTANTIRPPLQLIKTAPGSSLVSSVFFMLLPEQVYVYGDCAINPDPTAEQLAEIAIQSADSAAAFGIEPRVAMLSYSTGTSGAGSDVEKVREATRLAQEKRPDLMIDGPLQYDAAVMADVAKSKAPNSPVAGRATVFIFPDLNTGNTTYKAVQRSADLISIGPMLQGMRKPVNDLSRGALVDDIVYTIALTAIQSAQQQ,29.6,1.4712917110589385,s^(-1),wildtype,SABIO, +train_WT_idx002217,train,kcat,esmc,5,WT,2217,1.1.1.42,Homo sapiens,nadp+,NCCc1c[nH]c2ccccc12,MSTPSVHCLKPSPLHLPSGIPGSPGRQRRHTLPANEFRCLTPEDAAGVFEIEREAFISVSGNCPLNLDEVQHFLTLCPELSLGWFVEGRLVAFIIGSLWDEERLTQESLALHRPRGHSAHLHALAVHRSFRQQGKGSVLLWRYLHHVGAQPAVRRAVLMCEDALVPFYQRFGFHPAGPCAIVVGSLTFTEMHCSLRGHAALRRNSDR,25.0,1.3979400086720377,s^(-1),wildtype,SABIO, +train_WT_idx002218,train,kcat,esmc,5,WT,2218,1.1.1.42,Homo sapiens,nadp+,NCCc1c[nH]c2ccc(O)cc12,MSTPSVHCLKPSPLHLPSGIPGSPGRQRRHTLPANEFRCLTPEDAAGVFEIEREAFISVSGNCPLNLDEVQHFLTLCPELSLGWFVEGRLVAFIIGSLWDEERLTQESLALHRPRGHSAHLHALAVHRSFRQQGKGSVLLWRYLHHVGAQPAVRRAVLMCEDALVPFYQRFGFHPAGPCAIVVGSLTFTEMHCSLRGHAALRRNSDR,34.0,1.5314789170422551,s^(-1),wildtype,SABIO, +train_WT_idx002221,train,kcat,esmc,5,WT,2221,1.1.1.42,Homo sapiens,nadp+,CC(=O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MSTPSIVIASARTAVGSFNGAFANTPAHELGATVISAVLERAGVAAGEVNEVILGQVLPAGEGQNPARQAAMKAGVPQEATAWGMNQLCGSGLRAVALGMQQIATGDASIIVAGGMESMSMAPHCAHLAGGVKMGDFKMIDTMIKDGLTDAFYGYHMGTTAENVAKQWQLSRDEQDAFAVASQNKAEAAQKDGRFKDEIVPFIVKGRKGDITVDADEYIRHGATLDSMAKLRPAFDKEGTVTAGNASGLNDGAAAALLMSEAEASRRGIQPLGRIVSWATVGVDPKVMGTGPIPASRKALERAGWKIGDLDLVEANEAFAAQACAVNKDLGWDPSIVNVNGGAIAIGHPIGASGARILNTLLFEMKRRGARKGLATLCIGGGMGVAMCIESL,465.0,2.667452952889954,s^(-1),wildtype,SABIO, +train_WT_idx002222,train,kcat,esmc,5,WT,2222,1.1.1.42,Homo sapiens,nadp+,[Cl-].[K+],MAVLAALLRSGARSRSPLLRRLVQEIRYVERSYVSKPTLKEVVIVSATRTPIGSFLGSLSLLPATKLGSIAIQGAIEKAGIPKEEVKEAYMGNVLQGGEGQAPTRQAVLGAGLPISTPCTTINKVCASGMKAIMMASQSLMCGHQDVMVAGGMESMSNVPYVMNRGSTPYGGVKLEDLIVKDGLTDVYNKIHMGSCAENTAKKLNIARNEQDAYAINSYTRSKAAWEAGKFGNEVIPVTVTVKGQPDVVVKEDEEYKRVDFSKVPKLKTVFQKENGTVTAANASTLNDGAAALVLMTADAAKRLNVTPLARIVAFADAAVEPIDFPIAPVYAASMVLKDVGLKKEDIAMWEVNEAFSLVVLANIKMLEIDPQKVNINGGAVSLGHPIGMSGARIVGHLTHALKQGEYGLASICNGGGGASAMLIQKL,61.0,1.7853298350107671,s^(-1),wildtype,SABIO, +train_WT_idx002223,train,kcat,esmc,5,WT,2223,1.1.1.42,Homo sapiens,nadp+,CC(=O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MAVLAALLRSGARSRSPLLRRLVQEIRYVERSYVSKPTLKEVVIVSATRTPIGSFLGSLSLLPATKLGSIAIQGAIEKAGIPKEEVKEAYMGNVLQGGEGQAPTRQAVLGAGLPISTPCTTINKVCASGMKAIMMASQSLMCGHQDVMVAGGMESMSNVPYVMNRGSTPYGGVKLEDLIVKDGLTDVYNKIHMGSCAENTAKKLNIARNEQDAYAINSYTRSKAAWEAGKFGNEVIPVTVTVKGQPDVVVKEDEEYKRVDFSKVPKLKTVFQKENGTVTAANASTLNDGAAALVLMTADAAKRLNVTPLARIVAFADAAVEPIDFPIAPVYAASMVLKDVGLKKEDIAMWEVNEAFSLVVLANIKMLEIDPQKVNINGGAVSLGHPIGMSGARIVGHLTHALKQGEYGLASICNGGGGASAMLIQKL,18.0,1.255272505103306,s^(-1),wildtype,SABIO, +train_WT_idx002224,train,kcat,esmc,5,WT,2224,1.1.1.42,Homo sapiens,nadp+,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS,MAVLAALLRSGARSRSPLLRRLVQEIRYVERSYVSKPTLKEVVIVSATRTPIGSFLGSLSLLPATKLGSIAIQGAIEKAGIPKEEVKEAYMGNVLQGGEGQAPTRQAVLGAGLPISTPCTTINKVCASGMKAIMMASQSLMCGHQDVMVAGGMESMSNVPYVMNRGSTPYGGVKLEDLIVKDGLTDVYNKIHMGSCAENTAKKLNIARNEQDAYAINSYTRSKAAWEAGKFGNEVIPVTVTVKGQPDVVVKEDEEYKRVDFSKVPKLKTVFQKENGTVTAANASTLNDGAAALVLMTADAAKRLNVTPLARIVAFADAAVEPIDFPIAPVYAASMVLKDVGLKKEDIAMWEVNEAFSLVVLANIKMLEIDPQKVNINGGAVSLGHPIGMSGARIVGHLTHALKQGEYGLASICNGGGGASAMLIQKL,14.0,1.146128035678238,s^(-1),wildtype,SABIO, +train_WT_idx002225,train,kcat,esmc,5,WT,2225,1.1.1.42,Homo sapiens,nadp+,NCC(O)=NCC(O)=NCC(=O)O,MTDKAFTEHQFWSTQPVRQPGAPDADKVGFIMESSLDAVPAEPYSLPSTFEWWSPDVANPEDLRGVHELLRDNYVEDSESMFRFNYSEEFLRWALMPPGYHQSWHVGVRLKSNKSVLGFVAGVPITMRLGTPKMVLEKREHGEDGGEEVINDYLEPQTICEINFLCVHKKLRQRRLGPILIKEVTRRVNLMNIWHAVYTSGTLLPTPFAKGHYFHRSLNSQKLVDVKFSGIPPHYKRFQNPVAVMERLYRLPDKTKTRGLRLMEPADVPQVTQLLLKRLASFDVAPVFNEEEVAHYFLPREGVVFSYVVESPVGPGKDEENAGKASKGTPTGTKCVTGGCEKVITDFFSFYSLPSTIIGNSNHSLLKVAYVYYTAATSVSITQLVNDLLIIVKLNGFDVCNVVDIYDNGTYLKELKFSPGDGNLYYYFYNWSYPSIPANEVGLVMV,18.2,1.2600713879850747,s^(-1),wildtype,SABIO, +train_WT_idx002226,train,kcat,esmc,5,WT,2226,1.1.1.42,Homo sapiens,nadp+,CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(O)=N[C@@H](C)C(O)=N[C@H](CCC(O)=N[C@@H](CCCCN)C(O)=N[C@H](C)C(O)=N[C@H](C)C(=O)O)C(=O)O,MPVLNLNDPQAVERYEEFMRQSPYGQVTQDLGWAKVKNNWEPVDVYLEDDQGAIIAAMSMLLGDTPTDKKFAYASKGPVMDVTDVDLLDRLVDEAVKALDGRAYVLRFDPEVAYSDEFNTTLQDHGYVTRNRNVADAGMHATIQPRLNMVLDLTKFPDAKTTLDLYPSKTKSKIKRPFRDGVEVHSGNSATELDEFFKTYTTMAERHGITHRPIEYFQRMQAAFDADTMRIFVAEREGKLLSTGIALKYGRKIWYMYAGSMDGNTYYAPYAVQSEMIQWALDTNTDLYDLGGIESESTDDSLYVFKHVFVKDAPREYIGEIDKVLDPEVYAELVKD,11.0,1.0413926851582251,s^(-1),wildtype,SABIO, +train_WT_idx002227,train,kcat,esmc,5,WT,2227,1.1.1.42,Homo sapiens,nadp+,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MADTKAKLTLNGDTAVELDVLKGTLGQDVIDIRTLGSKGVFTFDPGFTSTASCESKITFIDGDEGILLHRGFPIDQLATDSNYLEVCYILLNGEKPTQEQYDEFKTTVTRHTMIHEQITRLFHAFRRDSHPMAVMCGITGALAAFYHDSLDVNNPRHREIAAFRLLSKMPTMAAMCYKYSIGQPFVYPRNDLSYAGNFLNMMFSTPCEPYEVNPILERAMDRILILHADHEQNASTSTVRTAGSSGANPFACIAAGIASLWGPAHGGANEAALKMLEEISSVKHIPEFVRRAKDKNDSFRLMGFGHRVYKNYDPRATVMRETCHEVLKELGTKDDLLEVAMELENIALNDPYFIEKKLYPNVDFYSGIILKAMGIPSSMFTVIFAMARTVGWIAHWSEMHSDGMKIARPRQLYTGYEKRDFKSDIKR,62.5,1.7958800173440752,s^(-1),wildtype,SABIO, +train_WT_idx002229,train,kcat,esmc,5,WT,2229,1.1.1.42,Homo sapiens,nadp+,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MSAILSTTSKSFLSRGSTRQCQNMQKALFALLNARHYSSASEQTLKERFAEIIPAKAEEIKKFKKEHGKTVIGEVLLEQAYGGMRGIKGLVWEGSVLDPEEGIRFRGRTIPEIQRELPKAEGSTEPLPEALFWLLLTGEIPTDAQVKALSADLAARSEIPEHVIQLLDSLPKDLHPMAQFSIAVTALESESKFAKAYAQGVSKKEYWSYTFEDSLDLLGKLPVIASKIYRNVFKDGKITSTDPNADYGKNLAQLLGYENKDFIDLMRLYLTIHSDHEGGNVSAHTTHLVGSALSSPYLSLAAGLNGLAGPLHGRANQEVLEWLFKLREEVKGDYSKETIEKYLWDTLNAGRVVPGYGHAVLRKTDPRYTAQREFALKHFPDYELFKLVSTIYEVAPGVLTKHGKTKNPWPNVDSHSGVLLQYYGLTEASFYTVLFGVARAIGVLPQLIIDRAVGAPIERPKSFSTEKYKELVKKIESKN,11.2,1.0492180226701815,s^(-1),wildtype,SABIO, +train_WT_idx002231,train,kcat,esmc,5,WT,2231,1.1.1.42,Homo 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+train_WT_idx002263,train,kcat,esmc,5,WT,2263,1.1.1.44,Synechocystis sp.,nadp+,COc1ccc2c(c1)OC(O)C(=O)N2O,MAASCGGRVVVFPFPFQGHFNPVMRLARALHARGVGITVFHTAGARAPDPADYPADYRFVPVPVEVAPELMASEDIAAIVTALNAACEAPFRDRLSALLSAADGEAGEAGGRVRCVLTDVSWDAVLSAARGLGVPALGVMTASAATFRVYMAYRTLVDKGYLPVREERKDDAVAELPPYRVKDLLRHETCDLEEFADLLGRVIAAARLSSGLIFHTFPFIEAGTLGEIRDDMSVPVYAVAPLNKLVPAATASLHGEVQADRGCLRWLDAQRARSVLYVSFGSMAAMDPHEFVELAWGLADAGRPFVWVVRPNLIRGFESGALPDGVEDRVRGRGVVVSWAPQEEVLAHPAVGGFFTHCGWNSTVEAVSEGVPMICHPRHGDQYGNARYVCHVWKVGTEVAGDQLERGEIKAAIDRLMGGSEEGEGIRKRMNELKIAADKGIDESAGSDLTNLVHLINSY,22.7,1.3560258571931227,s^(-1),wildtype,SABIO, +train_WT_idx002264,train,kcat,esmc,5,WT,2264,1.1.1.44,Synechocystis 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thermoacetica,nadp+,O=C1C(O)Oc2ccccc2N1O,MASSRTGAGAGGRVVVFPFPFQGHFNPVMRLARALHARGLAITVFHSGALDPADYPADYRFVPVTVEADPKLLASEDIAAIVTTLNASCDAPFRARLSALLAAEGRDSVRCVFTDVSWNAVLTASSDLGVPALGMMTASAASLRDYMAYRTLIDKGYLPVKEERKEDPVPELPPYLVKDLLRVDTSDLEEFAELLARTVTAARRASGLIFNTFPLIETDTLAEIHKALSVPVFAVAPLNKLVPTATASLHGVVQADRGCLQWLDTQQPGSVLYVSFGSMAAMDPHEFVELAWGLADSKRPFVWVVRPNLIRGFESGALPDGVEDEVRGRGIVVAWAPQEEVLAHPAVGGFLTHNGWNSTVEAISEGVPMVCCPRHGDQFGNMRYVCDVWKVGTELVGEQLERGQVKAAIDRLFGTKEGEEIKERMKEFKIAAAKGIGIGVDVDETASPRTDLTDLVDLIKSF,12.5,1.0969100130080565,s^(-1),wildtype,SABIO, +train_WT_idx002268,train,kcat,esmc,5,WT,2268,1.1.1.44,Moorella thermoacetica,6-phospho-d-gluconate,CC(O)=N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,MGELKGRVTIPTDSNMKEEIKSIIDRWGADALRDCDGTKLSKDIVDLGVKLYSTYLTVRSDQKWASENKDELQQLYLMSEPVIAKSEKTEIKILAGYYSEQFEIDKVHDEKEWWEVIDRTTGEVVDPSKWNFNKESEILTVEETTPYHEYTVNFLVYMIWDPTQMYNHITNDWGDKPHEMPYDCRQAKTRVHVKEALKKWIDENPEVDVVRFTTFFYHFTLCFNEVAKEKFVDWFGYSSSVSPLALEQFEKEKGYKLRPEDIVDAGYYNSTFRVPTKQYKDFIDFQCKHVSKMAKELVDLCHENGKEAMMFLGDNWIGTEPYGKYFPSIGLDAVVGSVGNGTTMRMIADIPGVKYTEGRFLPYFFPDVFNETGDPVGEARENWLQARRAILRSPLDRIGYGGYLGLAVKFPEFVEQVEKICDEFREIHETIKGTKAYVAPFKICVLNCWGKLRSWQTQQVAHALWYKEIYSYAGIVECLSGMPVEVEFISFDDILENGIPEDTGVIINAGDAYTAWSGGEYWKNPKLVSMIRKWVHNGGGFIGVGEPTAIHYENKFFQLADVLGVDKEVGFSLSTRKYNELNPHHFITEEIGEKAIDFGEGMKGVYGKGDSYQVLRMDFGNCHCLKNNFRGDTTCAVNTYGKGRSVYFAGFPYTPENCRILLRAIYWAASKEDEMKKFYVTNIDTECAAFLEVGKMAVINNTQEEKITDAYINGVKVETLTLAPMEIRWLNINK,1.5,0.17609125905568124,s^(-1),wildtype,SABIO, +train_WT_idx002269,train,kcat,esmc,5,WT,2269,1.1.1.44,Thermotoga maritima,6-phospho-d-gluconate,CC(O)=N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O[C@@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,MTSTGRFTLPSEENFAEKTKELAELWGADAIRNSDGTHLDEAVLALGKKIYNAYFPTRAHNEWITLHMDETPQVYLLTDRILAESDTVDIPLMESFFAEQLKPNRDADPHKYWEVVDRTTGEVVDSANWTLDADEDTVHVSGVAAWHEYTVSFLAYIIWDPVEMYNHLTNDWGDKEHEIPFDIYHPATRKFVFDTFEQWLKDSPQTDVVRFTTFFYQFTLLFDEKRREKVVDWFGCACTVSPRALDDFEAKYGYRLRPEDFVDGGAYNSAWRVPRKAQRDWIDFLSGFVRENVKQLADMSHAAGKEAMMFLGDQWIGTEPYKDGFDELGLDAVVGSIGDGTTTRMIADIPGVKYTEGRFLPYFFPDTFYEGNDPSIEGLDNWRKARRAILRSPISRMGYGGYLSLAAKFPKFVDTVTHIANEFRDIHDRTGGVAAEGELNVAILNSWGKMRSWMAFTVAHALPNKQTYSYYGILESLSGMRVNVRFISFDDVLAHGIDSDIDVIINGGPVDTAFTGGDVWTNPKLVETVRAWVRGGGAFVGVGEPSSAPRFQTGRFFQLADVIGVDEERYQTLSVDKYFPPVVPDHFITADVPVDPAAREAWEQAGYRIPLSGCGGGQSIKPLGGIDFGEPVLNTYPVNENVTLLRADGGQVQLATNDYGKGRGVYISGLPYSAANARLLERVLFYASHNEDKYAAWSSSNPECEVAHFPEQGLYCVINNTDQPQKTTVTLADGTTEDFDLPDSGIAWREA,28.0,1.4471580313422192,s^(-1),wildtype,SABIO, +train_WT_idx002270,train,kcat,esmc,5,WT,2270,1.1.1.44,Thermotoga 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testosteroni,nad+,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2[nH]1,MSIEYSVIVPAYHEKLNIKPLTTRLFAGMSPEMAKKTELIFVDDNSQDGSVEEVDALAHQGYNVRIIVRTNERGLSSAVLKGFYEAKGQYLVCMDADLQHPPETVPKLFESLHDHAFTLGTRYAPGVGIDKDWPMYRRVISSTARMMARPLTIASDPMSGFFGLQKKYLENCNPRDINSQGFKIALELLAKLPLPRDPRVAIGEVPFTFGVRTEGESKLSGKVIIQYLQQLKELYVFKFGANNLILFITFWSILFFYVCYQLYHLVF,70.9,1.8506462351830666,s^(-1),wildtype,SABIO, +train_WT_idx002311,train,kcat,esmc,5,WT,2311,1.1.1.50,Comamonas testosteroni,nad+,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O,MGSNAPPPPTPHVVLVPFPGQGHVAPLMQLARLLHARGARVTFVYTQYNYRRLLRAKGEAAVRPPATSSARFRIEVIDDGLSLSVPQNDVGGLVDSLRKNCLHPFRALLRRLGQEVEGQDAPPVTCVVGDVVMTFAAAAAREAGIPEVQFFTASACGLLGYLHYGELVERGLVPFRDASLLADDDYLDTPLEWVPGMSHMRLRDMPTFCRTTDPDDVMVSATLQQMESAAGSKALILNTLYELEKDVVDALAAFFPPIYTVGPLAEVIASSDSASAGLAAMDISIWQEDTRCLSWLDGKPAGSVVYVNFGSMAVMTAAQAREFALGLASCGSPFLWVKRPDVVEGEEVLLPEALLDEVARGRGLVVPWCPQAAVLKHAAVGLFVSHCGWNSLLEATAAGQPVLAWPCHGEQTTNCRQLCEVWGNGAQLPREVESGAVARLVREMMVGDLGKEKRAKAAEWKAAAEAAARKGGASWRNVERVVNDLLLVGGKQ,8.9,0.9493900066449128,s^(-1),wildtype,SABIO, +train_WT_idx002312,train,kcat,esmc,5,WT,2312,1.1.1.50,Comamonas testosteroni,nad+,CC(C)=CCC/C(C)=C/CO,MGSNAPPPPTPHVVLVPFPGQGHVAPLMQLARLLHARGARVTFVYTQYNYRRLLRAKGEAAVRPPATSSARFRIEVIDDGLSLSVPQNDVGGLVDSLRKNCLHPFRALLRRLGQEVEGQDAPPVTCVVGDVVMTFAAAAAREAGIPEVQFFTASACGLLGYLHYGELVERGLVPFRDASLLADDDYLDTPLEWVPGMSHMRLRDMPTFCRTTDPDDVMVSATLQQMESAAGSKALILNTLYELEKDVVDALAAFFPPIYTVGPLAEVIASSDSASAGLAAMDISIWQEDTRCLSWLDGKPAGSVVYVNFGSMAVMTAAQAREFALGLASCGSPFLWVKRPDVVEGEEVLLPEALLDEVARGRGLVVPWCPQAAVLKHAAVGLFVSHCGWNSLLEATAAGQPVLAWPCHGEQTTNCRQLCEVWGNGAQLPREVESGAVARLVREMMVGDLGKEKRAKAAEWKAAAEAAARKGGASWRNVERVVNDLLLVGGKQ,0.1,-1.0,s^(-1),wildtype,SABIO, +train_WT_idx002313,train,kcat,esmc,5,WT,2313,1.1.1.50,Comamonas testosteroni,nad+,CC(C)=CCCC(C)CCO,MGSNAPPPPTPHVVLVPFPGQGHVAPLMQLARLLHARGARVTFVYTQYNYRRLLRAKGEAAVRPPATSSARFRIEVIDDGLSLSVPQNDVGGLVDSLRKNCLHPFRALLRRLGQEVEGQDAPPVTCVVGDVVMTFAAAAAREAGIPEVQFFTASACGLLGYLHYGELVERGLVPFRDASLLADDDYLDTPLEWVPGMSHMRLRDMPTFCRTTDPDDVMVSATLQQMESAAGSKALILNTLYELEKDVVDALAAFFPPIYTVGPLAEVIASSDSASAGLAAMDISIWQEDTRCLSWLDGKPAGSVVYVNFGSMAVMTAAQAREFALGLASCGSPFLWVKRPDVVEGEEVLLPEALLDEVARGRGLVVPWCPQAAVLKHAAVGLFVSHCGWNSLLEATAAGQPVLAWPCHGEQTTNCRQLCEVWGNGAQLPREVESGAVARLVREMMVGDLGKEKRAKAAEWKAAAEAAARKGGASWRNVERVVNDLLLVGGKQ,0.09,-1.0457574905606752,s^(-1),wildtype,SABIO, +train_WT_idx002314,train,kcat,esmc,5,WT,2314,1.1.1.50,Comamonas testosteroni,nad+,CC(C)=CCC/C(C)=C\CO,MGSNAPPPPTPHVVLVPFPGQGHVAPLMQLARLLHARGARVTFVYTQYNYRRLLRAKGEAAVRPPATSSARFRIEVIDDGLSLSVPQNDVGGLVDSLRKNCLHPFRALLRRLGQEVEGQDAPPVTCVVGDVVMTFAAAAAREAGIPEVQFFTASACGLLGYLHYGELVERGLVPFRDASLLADDDYLDTPLEWVPGMSHMRLRDMPTFCRTTDPDDVMVSATLQQMESAAGSKALILNTLYELEKDVVDALAAFFPPIYTVGPLAEVIASSDSASAGLAAMDISIWQEDTRCLSWLDGKPAGSVVYVNFGSMAVMTAAQAREFALGLASCGSPFLWVKRPDVVEGEEVLLPEALLDEVARGRGLVVPWCPQAAVLKHAAVGLFVSHCGWNSLLEATAAGQPVLAWPCHGEQTTNCRQLCEVWGNGAQLPREVESGAVARLVREMMVGDLGKEKRAKAAEWKAAAEAAARKGGASWRNVERVVNDLLLVGGKQ,0.06,-1.2218487496163564,s^(-1),wildtype,SABIO, +train_WT_idx002315,train,kcat,esmc,5,WT,2315,1.1.1.50,Homo sapiens,nadp+,CC/C=C\CCO,MGSNAPPPPTPHVVLVPFPGQGHVAPLMQLARLLHARGARVTFVYTQYNYRRLLRAKGEAAVRPPATSSARFRIEVIDDGLSLSVPQNDVGGLVDSLRKNCLHPFRALLRRLGQEVEGQDAPPVTCVVGDVVMTFAAAAAREAGIPEVQFFTASACGLLGYLHYGELVERGLVPFRDASLLADDDYLDTPLEWVPGMSHMRLRDMPTFCRTTDPDDVMVSATLQQMESAAGSKALILNTLYELEKDVVDALAAFFPPIYTVGPLAEVIASSDSASAGLAAMDISIWQEDTRCLSWLDGKPAGSVVYVNFGSMAVMTAAQAREFALGLASCGSPFLWVKRPDVVEGEEVLLPEALLDEVARGRGLVVPWCPQAAVLKHAAVGLFVSHCGWNSLLEATAAGQPVLAWPCHGEQTTNCRQLCEVWGNGAQLPREVESGAVARLVREMMVGDLGKEKRAKAAEWKAAAEAAARKGGASWRNVERVVNDLLLVGGKQ,0.03,-1.5228787452803376,s^(-1),wildtype,SABIO, +train_WT_idx002316,train,kcat,esmc,5,WT,2316,1.1.1.50,Homo sapiens,nadp+,OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,MENGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYGEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMYEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGMSTVPEVIVARHCGLRVFGFSLITNKVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLPDKAS,56.0,1.7481880270062005,s^(-1),wildtype,SABIO, +train_WT_idx002317,train,kcat,esmc,5,WT,2317,1.1.1.50,Homo sapiens,nadp+,Oc1ncnc2[nH]cnc12,MENGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYGEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMYEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGMSTVPEVIVARHCGLRVFGFSLITNKVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLPDKAS,110.0,2.041392685158225,s^(-1),wildtype,SABIO, +train_WT_idx002318,train,kcat,esmc,5,WT,2318,1.1.1.50,Homo sapiens,nadp+,O=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O,MKPYQRQFIEFALNKQVLKFGEFTLKSGRKSPYFFNAGLFNTGRDLALLGRFYAEALVDSGIEFDLLFGPAYKGIPIATTTAVALAEHHDKDLPYCFNRKEAKDHGEGGSLVGSALQGRVMLVDDVITAGTAIRESMEIIQAHGATLAGVLISLDRQERGRGEISAIQEVERDYGCKVISIITLKDLIAYLEEKPDMAEHLAAVRAYREEFGV,34.0,1.5314789170422551,s^(-1),wildtype,SABIO, +train_WT_idx002320,train,kcat,esmc,5,WT,2320,1.1.1.50,Homo sapiens,3alpha-hydroxy-5beta-pregnane-20-one,O=C(O)CP(=O)(O)O,MKPYQRQFIEFALNKQVLKFGEFTLKSGRKSPYFFNAGLFNTGRDLALLGRFYAEALVDSGIEFDLLFGPAYKGIPIATTTAVALAEHHDKDLPYCFNRKEAKDHGEGGSLVGSALQGRVMLVDDVITAGTAIRESMEIIQAHGATLAGVLISLDRQERGRGEISAIQEVERDYGCKVISIITLKDLIAYLEEKPDMAEHLAAVRAYREEFGV,0.04,-1.3979400086720375,s^(-1),wildtype,SABIO, +train_WT_idx002321,train,kcat,esmc,5,WT,2321,1.1.1.50,Homo sapiens,"3alpha,12alpha-dihydroxy-5beta-cholanate",Nc1ccccc1C(=O)[O-],MSEATLLSYTKKLLASPPQLSSTDLHDALLVILSLLQKCDTNSDESLSIYTKVSSFLTALRVTKLDHKAEYIAEAAKAVLRHSDLVDLPLPKKDELHPEDGPVILDIVGTGGDGQNTFNVSTSAAIVASGIQGLKICKHGGKASTSNSGAGDLIGTLGCDMFKVNSSTVPKLWPDNTFMFLLAPFFHHGMGHVSKIRKFLGIPTVFNVLGPLLHPVSHVNKRILGVYSKELAPEYAKAAALVYPGSETFIVWGHVGLDEVSPIGKTTVWHIDPTSSELKLKTFQLEPSMFGLEEHELSKCASYGPKENARILKEEVLSGKYHLGDNNPIYDYILMNTAVLYCLSQGHQNWKEGIIKAEESIHSGNALRSLEHFIDSVSSL,2.9,0.4623979978989561,s^(-1),wildtype,SABIO, +train_WT_idx002323,train,kcat,esmc,5,WT,2323,1.1.1.50,Homo sapiens,benzene dihydrodiol,O=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O,MSEKYIVTWDMLQIHARKLASRLMPSEQWKGIIAVSRGGLVPGALLARELGIRHVDTVCISSYDHDNQRELKVLKRAEGDGEGFIVIDDLVDTGGTAVAIREMYPKAHFVTIFAKPAGRPLVDDYVVDIPQDTWIEQPWDMGVVFVPPISGR,150.1,2.1763806922432702,s^(-1),wildtype,SABIO, +train_WT_idx002324,train,kcat,esmc,5,WT,2324,1.1.1.50,Homo sapiens,nadph,Oc1ncnc2[nH]cnc12,MKFELDTTDGRARRGRLVFDRGVVETPCFMPVGTYGTVKGMTPEEVEATGAQIILGNTFHLWLRPGQEIMKLHGDLHDFMQWKGPILTDSGGFQVFSLGDIRKITEQGVHFRNPINGDPIFLDPEKSMEIQYDLGSDIVMIFDECTPYPADWDYAKRSMEMSLRWAKRSRERFDSLGNKNALFGIIQGSVYEDLRDISVKGLVDIGFDGYAVGGLAVGEPKADMHRILEHVCPQIPADKPRYLMGVGKPEDLVEGVRRGIDMFDCVMPTRNARNGHLFVTDGVVKIRNAKYKSDTGPLDPECDCYTCRNYSRAYLHHLDRCNEILGARLNTIHNLRYYQRLMAGLRKAIEEGKLESFVTDFYQRQGREVPPLNVD,0.00297,-2.5272435506827877,s^(-1),wildtype,SABIO, +train_WT_idx002325,train,kcat,esmc,5,WT,2325,1.1.1.50,Homo sapiens,nadph,Oc1nc(O)c2nc[nH]c2n1,MKFELDTTDGRARRGRLVFDRGVVETPCFMPVGTYGTVKGMTPEEVEATGAQIILGNTFHLWLRPGQEIMKLHGDLHDFMQWKGPILTDSGGFQVFSLGDIRKITEQGVHFRNPINGDPIFLDPEKSMEIQYDLGSDIVMIFDECTPYPADWDYAKRSMEMSLRWAKRSRERFDSLGNKNALFGIIQGSVYEDLRDISVKGLVDIGFDGYAVGGLAVGEPKADMHRILEHVCPQIPADKPRYLMGVGKPEDLVEGVRRGIDMFDCVMPTRNARNGHLFVTDGVVKIRNAKYKSDTGPLDPECDCYTCRNYSRAYLHHLDRCNEILGARLNTIHNLRYYQRLMAGLRKAIEEGKLESFVTDFYQRQGREVPPLNVD,6.9e-05,-4.161150909262744,s^(-1),wildtype,SABIO, +train_WT_idx002326,train,kcat,esmc,5,WT,2326,1.1.1.50,Homo sapiens,nadph,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MHLTPHWIPLVASLGLLAGGSFASAAEEAFDLWNECAKACVLDLKDGVRSSRMSVDPAIADTNGQGVLHYSMVLEGGNDALKLAIDNALSITSDGLTIRLEGGVEPNKPVRYSYTRQARGSWSLNWLVPIGHEKPSNIKVFIHELNAGNQLSHMSPIYTIEMGDELLAKLARDATFFVRAHESNEMQPTLAISHAGVSVVMAQAQPRREKRWSEWASGKVLCLLDPLDGVYNYLAQQRCNLDDTWEGKIYRVLAGNPAKHDLDIKPTVISHRLHFPEGGSLAALTAHQACHLPLETFTRHRQPRGWEQLEQCGYPVQRLVALYLAARLSWNQVDQVIRNALASPGSGGDLGEAIREQPEQARLALTLAAAESERFVRQGTGNDEAGAASADVVSLTCPVAAGECAGPADSGDALLERNYPTGAEFLGDGGDISFSTRGTQNWTVERLLQAHRQLEERGYVFVGYHGTFLEAAQSIVFGGVRARSQDLDAIWRGFYIAGDPALAYGYAQDQEPDARGRIRNGALLRVYVPRSSLPGFYRTGLTLAAPEAAGEVERLIGHPLPLRLDAITGPEEEGGRLETILGWPLAERTVVIPSAIPTDPRNVGGDLDPSSIPDKEQAISALPDYASQPGKPPREDLK,505.616665,2.7038213797487476,s^(-1),wildtype,SABIO, +train_WT_idx002328,train,kcat,esmc,5,WT,2328,1.1.1.50,Homo sapiens,dimethylglyoxal,O=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O,MPSPMEDIEEILITEEQLKAKVKELGEMITRDYEGKDLVLIGVLKGAIMFMSDLSRAIDLPLSIDFMAVSSYGSSTKSSGIVKIIKDHDIDIEGKDVLIVEDIIDSGLTLAYLRETLLGRKPRSLKICTILDKPERREADVKVDYCGFKIPDKFVVGYGLDYAEKYRNLPFIGVLKPELYK,15.9,1.2013971243204515,s^(-1),wildtype,SABIO, +train_WT_idx002329,train,kcat,esmc,5,WT,2329,1.1.1.50,Homo sapiens,camphorquinone,N=c1nc(O)c2nc[nH]c2[nH]1,MPSPMEDIEEILITEEQLKAKVKELGEMITRDYEGKDLVLIGVLKGAIMFMSDLSRAIDLPLSIDFMAVSSYGSSTKSSGIVKIIKDHDIDIEGKDVLIVEDIIDSGLTLAYLRETLLGRKPRSLKICTILDKPERREADVKVDYCGFKIPDKFVVGYGLDYAEKYRNLPFIGVLKPELYK,1.99165,0.2992130206218597,s^(-1),wildtype,SABIO, +train_WT_idx002330,train,kcat,esmc,5,WT,2330,1.1.1.50,Homo sapiens,m-nitrobenzaldehyde,Oc1ncnc2[nH]cnc12,MATRSPGVVISDDEPGYDLDLFCIPNHYAEDLERVFIPHGLIMDRTERLARDVMKEMGGHHIVALCVLKGGYKFFADLLDYIKALNRNSDRSIPMTVDFIRLKSYCNDQSTGDIKVIGGDDLSTLTGKNVLIVEDIIDTGKTMQTLLSLVRQYNPKMVKVASLLVKRTPRSVGYKPDFVGFEIPDKFVVGYALDYNEYFRDLNHVCVISETGKAKYKA,6.4,0.8061799739838872,s^(-1),wildtype,SABIO, +train_WT_idx002331,train,kcat,esmc,5,WT,2331,1.1.1.50,Homo sapiens,5alpha-androstane-3alpha-ol-17-one,N=c1nc(O)c2nc[nH]c2[nH]1,MATRSPGVVISDDEPGYDLDLFCIPNHYAEDLERVFIPHGLIMDRTERLARDVMKEMGGHHIVALCVLKGGYKFFADLLDYIKALNRNSDRSIPMTVDFIRLKSYCNDQSTGDIKVIGGDDLSTLTGKNVLIVEDIIDTGKTMQTLLSLVRQYNPKMVKVASLLVKRTPRSVGYKPDFVGFEIPDKFVVGYALDYNEYFRDLNHVCVISETGKAKYKA,17.99,1.2550311633455513,s^(-1),wildtype,SABIO, +train_WT_idx002332,train,kcat,esmc,5,WT,2332,1.1.1.51,Homo sapiens,estradiol-17beta,O=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O,MATRSPGVVISDDEPGYDLDLFCIPNHYAEDLERVFIPHGLIMDRTERLARDVMKEMGGHHIVALCVLKGGYKFFADLLDYIKALNRNSDRSIPMTVDFIRLKSYCNDQSTGDIKVIGGDDLSTLTGKNVLIVEDIIDTGKTMQTLLSLVRQYNPKMVKVASLLVKRTPRSVGYKPDFVGFEIPDKFVVGYALDYNEYFRDLNHVCVISETGKAKYKA,10.48,1.0203612826477078,s^(-1),wildtype,SABIO, +train_WT_idx002333,train,kcat,esmc,5,WT,2333,1.1.1.51,Homo sapiens,"5alpha-androstane-3alpha,17beta-diol",O=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O,MPREYEFAEKILFTEEEIRTRIMEVAKRIADDYKGKGLRPYVNPLVLISVLKGSFMFTADLCRALSDFNVPVRMEFICVSSYGEGVTSSGQVRMLLDTRHSIEGHHVLIVEDIVDTALTLNYLYHMYFTRRPASLKTVVLLDKREGRRVPFSADYVVANIPNAFVIGYGLDYDDTYRELRDIVVLRPEVYAEREAARQKKQRAIGSADTDRDAKREFHSKY,23.05,1.362670929725667,s^(-1),wildtype,SABIO, +train_WT_idx002335,train,kcat,esmc,5,WT,2335,1.1.1.51,Rattus norvegicus,nad+,CC(C)=CCOP(=O)(O)OP(=O)(O)O,MSSSKSIDLKSKFLKVYDTLKSDLINDPAFEFDDDSRQWIQKMLDYNVPGGKLNRGLSVVDSYQLLKGGELSDDEIFLSSALGWCIEWLQAYFLVLDDIMDESHTRRGQPCWFRLPKVGMIAANDGILLRNHVPRILKKHFRGKPYYVDLVDLFNEVEFQTASGQMIDLITTLVGEKDLSKYSLSIHRRIVQYKTAYYSFYLPVACALLMFGEDLDKHVEVKNVLVEMGTYFQVQDDYLDCFGAPEVIGKIGTDIEDFKCSWLVVKALELANEEQKKTLHENYGKKDPASVAKVKEVYHTLNLQAVFEDYEATSYKKLITSIENHPSKAVQAVLKSFLGKIYKRQK,6.616667,0.8206392782582861,s^(-1),wildtype,SABIO, +train_WT_idx002336,train,kcat,esmc,5,WT,2336,1.1.1.51,Rattus norvegicus,"9alpha,11beta-prostaglandin f2",CC(C)=CCOP(=O)(O)OP(=O)(O)O,MSIDLKSRFLQVYDSLKSDLIHDPAFEFDDDSRNWVERMLDYNVPGGKLNRGLSVVDSYKLLKQEELTEDEVFLACALGWCIEWLQAYFLVLDDIMDESHTRRGQPCWFRLPKVGMIAVNDGVVLRNHIPRILKKHFRGKAYYADLLDLFNEVEFQTASGQMIDLITTLFGQKELSKYSLSTHQRIVKFKTAYYSFYLPVACALLMFGENLDDHVQVKDVLVEMGTYFQVQDDYLDCFGSPEVIGKIGTDIEDFKCSWLVVKALELADEQQKKLLNENYGRKDPASVAKVKELYHTLNLQGVFEDYENKSHEKIIKSIETHPSKAVQEVLKSFLGKIFKRQK,1.883333,0.2749271162334893,s^(-1),wildtype,SABIO, +train_WT_idx002337,train,kcat,esmc,5,WT,2337,1.1.1.51,Rattus norvegicus,nadh,C=C(C)CCOP(=O)(O)OP(=O)(O)O,MSIDLKSRFLQVYDSLKSDLIHDPAFEFDDDSRNWVERMLDYNVPGGKLNRGLSVVDSYKLLKQEELTEDEVFLACALGWCIEWLQAYFLVLDDIMDESHTRRGQPCWFRLPKVGMIAVNDGVVLRNHIPRILKKHFRGKAYYADLLDLFNEVEFQTASGQMIDLITTLFGQKELSKYSLSTHQRIVKFKTAYYSFYLPVACALLMFGENLDDHVQVKDVLVEMGTYFQVQDDYLDCFGSPEVIGKIGTDIEDFKCSWLVVKALELADEQQKKLLNENYGRKDPASVAKVKELYHTLNLQGVFEDYENKSHEKIIKSIETHPSKAVQEVLKSFLGKIFKRQK,2.2,0.3424226808222063,s^(-1),wildtype,SABIO, +train_WT_idx002339,train,kcat,esmc,5,WT,2339,1.1.1.51,Rattus norvegicus,isatin,CC(C)=CCC/C(C)=C/COP(=O)(O)OP(=O)(O)O,MSIDLKSRFLQVYDSLKSDLIHDPAFEFDDDSRNWVERMLDYNVPGGKLNRGLSVVDSYKLLKQEELTEDEVFLACALGWCIEWLQAYFLVLDDIMDESHTRRGQPCWFRLPKVGMIAVNDGVVLRNHIPRILKKHFRGKAYYADLLDLFNEVEFQTASGQMIDLITTLFGQKELSKYSLSTHQRIVKFKTAYYSFYLPVACALLMFGENLDDHVQVKDVLVEMGTYFQVQDDYLDCFGSPEVIGKIGTDIEDFKCSWLVVKALELADEQQKKLLNENYGRKDPASVAKVKELYHTLNLQGVFEDYENKSHEKIIKSIETHPSKAVQEVLKSFLGKIFKRQK,3.3,0.5185139398778875,s^(-1),wildtype,SABIO, +train_WT_idx002340,train,kcat,esmc,5,WT,2340,1.1.1.51,Rattus norvegicus,4-chlorobenzaldehyde,C=C(C)CCOP(=O)(O)OP(=O)(O)O,MEAKIDELINNDPVWSSQNESLISKPYNHILLKPGKNFRLNLIVQINRVMNLPKDQLAIVSQIVELLHNSSLLIDDIEDNAPLRRGQTTSHLIFGVPSTINTANYMYFRAMQLVSQLTTKEPLYHNLITIFNEELINLHRGQGLDIYWRDFLPEIIPTQEMYLNMVMNKTGGLFRLTLRLMEALSPSSHHGHSLVPFINLLGIIYQIRDDYLNLKDFQMSSEKGFAEDITEGKLSFPIVHALNFTKTKGQTEQHNEILRILLLRTSDKDIKLKLIQILEFDTNSLAYTKNFINQLVNMIKNDNENKYLPDLASHSDTATNLHDELLYIIDHLSEL,0.019,-1.7212463990471711,s^(-1),wildtype,SABIO, +train_WT_idx002341,train,kcat,esmc,5,WT,2341,1.1.1.51,Rattus norvegicus,4-chlorobenzaldehyde,N=C(N)NCCCCN,MERAFIEWYPRGYGVAFKIKKKIYEKLSKYQKIEVYETEGFGRLLALDGTVQLVTLGERSYHEPLVHPAMLAHPKPKRVLVIGGGDGGTVREVLQHDVDEVIMVEIDEDVIMVSKDLIKIDNGLLEAMLNGKHEKAKLTIGDGFEFIKNNRGFDVIIADSTDPVGPAKVLFSEEFYRYVYDALNNPGIYVTQAGSVYLFTDELISAYKEMKKVFDRVYYYSFPVIGYASPWAFLVGVKGDIDFTKIDRERAKKLQLEYYDPLMHETLFQMPKYIRETLQRL,0.1,-1.0,s^(-1),wildtype,SABIO, +train_WT_idx002342,train,kcat,esmc,5,WT,2342,1.1.1.51,Rattus norvegicus,"5beta-androstane-3alpha,17beta-diol",N=C(N)NCCCCN,MDYGMYFFEHVTPYETLVRRMERVIASGKTPFQDYFLFESKGFGKVLILDKDVQSTERDEYIYHETLVHPAMLTHPEPKRVLIVGGGEGATLREVLKHPTVEKAVMVDIDGELVEVAKRHMPEWHQGAFDDPRAVLVIDDARAYLERTEERYDVVIIDLTDPVGEDNPARLLYTVEFYRLVKAHLNPGGVMGMQAGMILLTHHRVHPVVHRTVREAFRYVRSYKNHIPGFFLNFGFLLASDAFDPAAFSEGVIEARIRERNLALRHLTAPYLEAMFVLPKDLLEALEKETMVSTDQNPFYVTPEGEARQAPYKG,0.37,-0.431798275933005,s^(-1),wildtype,SABIO, +train_WT_idx002346,train,kcat,esmc,5,WT,2346,1.1.1.51,Rattus norvegicus,"17alpha,20alpha-dihydroxypregn-4-en-3-one",N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MKIYTKNGDKGQTRIIGKQILYKNDPRVAAYGEVDELNSWVGYTKSLINSHTQVLSNELEEIQQLLFDCGHDLATPADDERHSFKFKQEQPTVWLEEKIDNYTQVVPAVKKFILPGGTQLASALHVARTITRRAERQIVQLMREEQINQDVLIFINRLSDYFFAAARYANYLEQQPDMLYRNSKDVFR,0.021,-1.6777807052660807,s^(-1),wildtype,SABIO, +train_WT_idx002347,train,kcat,esmc,5,WT,2347,1.1.1.51,Rattus norvegicus,20alpha-hydroxy-4-pregnen-3-one,O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,MKIYTKNGDKGQTRIIGKQILYKNDPRVAAYGEVDELNSWVGYTKSLINSHTQVLSNELEEIQQLLFDCGHDLATPADDERHSFKFKQEQPTVWLEEKIDNYTQVVPAVKKFILPGGTQLASALHVARTITRRAERQIVQLMREEQINQDVLIFINRLSDYFFAAARYANYLEQQPDMLYRNSKDVFR,0.019,-1.7212463990471711,s^(-1),wildtype,SABIO, +train_WT_idx002349,train,kcat,esmc,5,WT,2349,1.1.1.51,Rattus norvegicus,4-androsten-3alpha-ol-17-one,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MKIYTKNGDKGQTRIIGKQILYKNDPRVAAYGEVDELNSWVGYTKSLINSHTQVLSNELEEIQQLLFDCGHDLATPADDERHSFKFKQEQPTVWLEEKIDNYTQVVPAVKKFILPGGTQLASALHVARTITRRAERQIVQLMREEQINQDVLIFINRLSDYFFAAARYANYLEQQPDMLYRNSKDVFR,0.0086,-2.065501548756432,s^(-1),wildtype,SABIO, +train_WT_idx002350,train,kcat,esmc,5,WT,2350,1.1.1.51,Rattus norvegicus,20alpha-hydroxy-5beta-pregnan-3-one,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKIYTKNGDKGQTRIIGKQILYKNDPRVAAYGEVDELNSWVGYTKSLINSHTQVLSNELEEIQQLLFDCGHDLATPADDERHSFKFKQEQPTVWLEEKIDNYTQVVPAVKKFILPGGTQLASALHVARTITRRAERQIVQLMREEQINQDVLIFINRLSDYFFAAARYANYLEQQPDMLYRNSKDVFR,0.00195,-2.709965388637482,s^(-1),wildtype,SABIO, +train_WT_idx002351,train,kcat,esmc,5,WT,2351,1.1.1.51,Homo sapiens,5beta-androstane-17beta-ol-3-one,O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1,MDFYYLPGSAPCRAVQMTAAAVGVELNLKLTNLMAGEHMKPEFLKINPQHCIPTLVDNGFALWESRAICTYLAEKYGKDDKLYPKDPQKRAVVNQRLYFDMGTLYQRFADYYYPQIFAKQPANAENEKKMKDAVDFLNTFLDGHKYVAGDSLTIADLTVLATVSTYDVAGFELAKYPHVAAWYERTRKEAPGAAINEAGIEEFRKYFEK,35.4,1.5490032620257879,s^(-1),wildtype,SABIO, +train_WT_idx002352,train,kcat,esmc,5,WT,2352,1.1.1.6,Escherichia coli,glycolaldehyde,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MAEKPKLHYSNIRGRMESIRWLLAAAGVEFEEKFIKSAEDLDKLRNDGYLMFQQVPMVEIDGMKLVQTRAILNYIASKYNLYGKDIKEKALIDMYIEGIADLGEMILLLPFSQPEEQDAKLALIQEKTKNRYFPAFEKVLKSHGQDYLVGNKLSRADIHLVELLYYVEELDSSLISSFPLLKALKTRISNLPTVKKFLQPGSPRKPPMDEKSLEESRKIFRF,0.02,-1.6989700043360187,s^(-1),wildtype,SABIO, +train_WT_idx002356,train,kcat,esmc,5,WT,2356,1.1.1.62,Rattus norvegicus,"9alpha,11beta-prostaglandin f2",O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1,MADLKQLMDNEVLMAFTSYATIILAKMMFLSSATAFQRLTNKVFANPEDCAGFGKGENAKKFLRTDEKVERVRRAHLNDLENIVPFLGIGLLYSLSGPDLSTALIHFRIFVGARIYHTIAYLTPLPQPNRGLAFFVGYGVTLSMAYRLLRSRLYL,1.47,0.1673173347481761,s^(-1),wildtype,SABIO, +train_WT_idx002357,train,kcat,esmc,5,WT,2357,1.1.1.62,Rattus norvegicus,isatin,O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1,MPPYTVVYFPVRGRCAALRMLLADQGQSWKEEVVTVETWQEGSLKASCLYGQLPKFQDGDLTLYQSNTILRHLGRTLGLYGKDQQEAALVDMVNDGVEDLRCKYISLIYTNYEAGKDDYVKALPGQLKPFETLLSQNQGGKTFIVGDQISFADYNLLDLLLIHEVLAPGCLDAFPLLSAYVGRLSARPKLKAFLASPEYVNLPINGNGKQ,55.5,1.7442929831226763,s^(-1),wildtype,SABIO, +train_WT_idx002358,train,kcat,esmc,5,WT,2358,1.1.1.62,Rattus norvegicus,(1r)-(-)-camphorquinone,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MPPYTVVYFPVRGRCAALRMLLADQGQSWKEEVVTVETWQEGSLKASCLYGQLPKFQDGDLTLYQSNTILRHLGRTLGLYGKDQQEAALVDMVNDGVEDLRCKYISLIYTNYEAGKDDYVKALPGQLKPFETLLSQNQGGKTFIVGDQISFADYNLLDLLLIHEVLAPGCLDAFPLLSAYVGRLSARPKLKAFLASPEYVNLPINGNGKQ,96.0,1.9822712330395684,s^(-1),wildtype,SABIO, +train_WT_idx002359,train,kcat,esmc,5,WT,2359,1.1.1.62,Rattus norvegicus,4-chlorobenzaldehyde,O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1,MAAKPVLYYFNGRGKMESIRWLLAAAGVEFEEVFLETREQYEKLLQSGILMFQQVPMVEIDGMKLVQTRAILNYIAGKYNLYGKDLKERALIDMYVGGTDDLMGFLLSFPFLSAEDKVKQCAFVVEKATSRYFPAYEKVLKDHGQDFLVGNRLSWADIHLLEAILMVEEKKSDALSGFPLLQAFKKRISSIPTIKKFLAPGSKRKPISDDKYVETVRRVLRMYYDVKPH,1.44,0.15836249209524964,s^(-1),wildtype,SABIO, +train_WT_idx002362,train,kcat,esmc,5,WT,2362,1.1.1.62,Rattus norvegicus,"5beta-androstane-3alpha,17beta-diol",O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1,MPMTLGYWNIRGLAHSIRLLLEYTDSSYEEKKYTMGDAPDYDRSQWLNEKFKLGLDFPNLPYLIDGTHKITQSNAILRYIARKHNLCGESEKEQIREDILENQFMDSRMQLAKLCYDPDFEKLKPEYLQALPEMLKLYSQFLGKQPWFLGDKITFVDFIAYDVLERNQVFEPSCLDAFPNLKDFISRFEGLEKISAYMKSSRFLPRPVFTKMAVWGNK,89.3,1.9508514588885464,s^(-1),wildtype,SABIO, +train_WT_idx002363,train,kcat,esmc,5,WT,2363,1.1.1.62,Rattus norvegicus,5beta-androstane-17beta-ol-3-one,O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1,MPMILGYWDIRGLAHAIRLLLEYTDSSYEEKKYTMGDAPDYDRSQWLNEKFKLGLDFPNLPYLIDGAHKITQSNAILCYIARKHNLCGETEEEKIRVDILENQTMDNHMQLGMICYNPEFEKLKPKYLEELPEKLKLYSEFLGKRPWFAGNKITFVDFLVYDVLDLHRIFEPKCLDAFPNLKDFISRFEGLEKISAYMKSSRFLPRPVFSKMAVWGNK,54.2,1.7339992865383869,s^(-1),wildtype,SABIO, +train_WT_idx002364,train,kcat,esmc,5,WT,2364,1.1.1.62,Rattus norvegicus,"5alpha-androstane-3alpha,17beta-diol",N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MSMTLGYWDIRGLAHAIRLLLEYTDSSYEEKKYTMGDAPDYDRSQWLNEKFKLGLDFPNLPYLIDGAHKITQSNAILCYIARKHNLCGETEEEKIRVDILENQAMDVSNQLARVCYSPDFEKLKPEYLEELPTMMQHFSQFLGKRPWFVGDKITFVDFLAYDVLDLHRIFEPNCLDAFPNLKDFISRFEGLEKISAYMKSSRFLPKPLYTRVAVWGNK,1.2,0.07918124604762482,s^(-1),wildtype,SABIO, +train_WT_idx002368,train,kcat,esmc,5,WT,2368,1.1.1.64,Rattus norvegicus,testosterone,O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1,METNFSFDSNLIVIIIITLFATRIIAKRFLSTPKMVSQETVAHVKDLIGQKEVFVAAKTYCPYCKATLSTLFQELNVPKSKALVLELDEMSNGSEIQDALEEISGQKTVPNVYINGKHIGGNSDLETLKKNGKLAEILKPVFQ,0.99,-0.004364805402450088,s^(-1),wildtype,SABIO, +train_WT_idx002372,train,kcat,esmc,5,WT,2372,1.1.1.65,Schizosaccharomyces pombe,pyridoxal,O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1,MPNYKLLYFNMRGRAEIIRYIFAYLDIKYEDHRIEQADWPKIKPTLPFGKIPVLEVEGLTLHQSLAIARYLTKNTDLAGKTELEQCQVDAVVDTLDDFMSLFPWAEENQDLKERTFNDLLTRQAPHLLKDLDTYLGDKEWFIGNYVTWADFYWDICSTTLLVLKPDLLGIYPRLVSLRNKVQAIPAISAWILKRPQTKL,1.5833335,0.19957240062041032,s^(-1),wildtype,SABIO, +train_WT_idx002373,train,kcat,esmc,5,WT,2373,1.1.1.65,Schizosaccharomyces pombe,p-nitrobenzaldehyde,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MPNYKLLYFNMRGRAEIIRYIFAYLDIKYEDHRIEQADWPKIKPTLPFGKIPVLEVEGLTLHQSLAIARYLTKNTDLAGKTELEQCQVDAVVDTLDDFMSLFPWAEENQDLKERTFNDLLTRQAPHLLKDLDTYLGDKEWFIGNYVTWADFYWDICSTTLLVLKPDLLGIYPRLVSLRNKVQAIPAISAWILKRPQTKL,20.83333,1.31875869313729,s^(-1),wildtype,SABIO, +train_WT_idx002374,train,kcat,esmc,5,WT,2374,1.1.1.65,Schizosaccharomyces pombe,2-phthalaldehyde,O=C([O-])CBr,MITLWGRNNSTNVKKVLLTLEELELPYEQILAGREFGINHDADFLAMNPNGLVPLLRDDESDLILWESNAIVRYLAAQYGQKRLWIDSPARRAEAEKWMDWANQTLSNAHRGILMGLVRTPPEERDQAAIDASCKECDALFALLDAELAKVKWFSGDEFGVGDIAIAPFIYNLFNVGLTWTPRPNLQRWYQQLTERPAVRKVVMIPVS,27.0,1.4313637641589874,s^(-1),wildtype,SABIO, +train_WT_idx002377,train,kcat,esmc,5,WT,2377,1.1.1.67,Aspergillus fumigatus,d-mannitol,O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1,MVDFYYLPGSSPCRSVIMTAKAVGVELNKKLLNLQAGEHLKPEFLKINPQHTIPTLVDNGFALWESRAIQVYLVEKYGKTDSLYPKCPKKRAVINQRLYFDMGTLYQSFANYYYPQVFAKAPADPEAFKKIEAAFEFLNTFLEGQDYAAGDSLTVADIALVATVSTFEVAKFEISKYANVNRWYENAKKVTPGWEENWAGCLEFKKYFE,33.5,1.5250448070368452,s^(-1),wildtype,SABIO, +train_WT_idx002378,train,kcat,esmc,5,WT,2378,1.1.1.67,Aspergillus fumigatus,nad+,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MVDFYYLPGSSPCRSVIMTAKAVGVELNKKLLNLQAGEHLKPEFLKINPQHTIPTLVDNGFALWESRAIQVYLVEKYGKTDSLYPKCPKKRAVINQRLYFDMGTLYQSFANYYYPQVFAKAPADPEAFKKIEAAFEFLNTFLEGQDYAAGDSLTVADIALVATVSTFEVAKFEISKYANVNRWYENAKKVTPGWEENWAGCLEFKKYFE,33.5,1.5250448070368452,s^(-1),wildtype,SABIO, +train_WT_idx002379,train,kcat,esmc,5,WT,2379,1.1.1.67,Aspergillus fumigatus,nad+,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MDFYYSPRGSGCRTVIMVAKALGVKLNMKLLNTLEKDQLKPEFVKLNPQHTIPTLVDNGFSIWESRAIAVYLVEKYGKDDTLFPKDPKKQALVNQRLYFDMGTLYDSFAKYYYPLFHTGKPGSDEDFKKIESSFEYLNIFLEGQNYVAGDHLTVADIAILSTVSTFEIFDFDLNKYPNVARWYANAKKVTPGWEENWKGAVELKGVFDARQAAAKQ,4.08,0.6106601630898799,s^(-1),wildtype,SABIO, +train_WT_idx002380,train,kcat,esmc,5,WT,2380,1.1.1.67,Aspergillus fumigatus,nadh,O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1,MDLYNMSGSPSTRAVMMTAKAVGVEFNSIQVNTFVGEQLEPWFVKINPQHTIPTLVDNLFVIWETRAIVVYLVEQYGKDDSLYPKDPQKQALINQRLYFDMGTLYDGIAKYFFPLLRTGKPGTQENLEKLNAAFDLLNNFLDGQDYVAGNQLSVADIVILATVSTTEMVDFDLKKFPNVDRWYKNAQKVTPGWDENLARIQSAKKFLAENLIEKL,0.03,-1.5228787452803376,s^(-1),wildtype,SABIO, +train_WT_idx002381,train,kcat,esmc,5,WT,2381,1.1.1.67,Aspergillus fumigatus,nadh,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MDLYNMSGSPSTRAVMMTAKAVGVEFNSIQVNTFVGEQLEPWFVKINPQHTIPTLVDNLFVIWETRAIVVYLVEQYGKDDSLYPKDPQKQALINQRLYFDMGTLYDGIAKYFFPLLRTGKPGTQENLEKLNAAFDLLNNFLDGQDYVAGNQLSVADIVILATVSTTEMVDFDLKKFPNVDRWYKNAQKVTPGWDENLARIQSAKKFLAENLIEKL,0.03,-1.5228787452803376,s^(-1),wildtype,SABIO, +train_WT_idx002382,train,kcat,esmc,5,WT,2382,1.1.1.67,Aspergillus fumigatus,d-fructose,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MDFYYHPCSAPCRSVIMTAKALGVDLNMKLLKVMDGEQLKPEFVKLNPQHCIPTLVDDGFSIWESRAILIYLVEKYGADDSLYPSDPQKKAVVNQRLYFDMGTLFQSFVEAIYPQIRNNHPADPEAMQKVDSAFGHLDTFLEDQEYVAGDCLTIADIALLASVSTFEVVDFDIAQYPNVARWYENAKEVTPGWEENWDGVQLIKKLVQERNE,4.49,0.6522463410033232,s^(-1),wildtype,SABIO, +train_WT_idx002383,train,kcat,esmc,5,WT,2383,1.1.1.67,Aspergillus fumigatus,d-fructose,O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1,MDLYYRPGSAPCRSVLMTAKALGVEFDKKTIINTRAREQFTPEYLKINPQHTIPTLHDHGFALWESRAIMVYLVEKYGKDDKLFPKDVQKQALINQRLYFDMGTLYKSFSEYYYPQIFLKKPANEENYKKIEVAFEFLNTFLEGQTYSAGGDYSLADIAFLATVSTFDVAGFDFKRYANVARWYENAKKLTPGWEENWAGCQEFRKYFDN,6.5,0.8129133566428556,s^(-1),wildtype,SABIO, +train_WT_idx002384,train,kcat,esmc,5,WT,2384,1.1.1.67,Aspergillus fumigatus,d-fructose,O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1,MSPPVLYYLPPSPPCRSILLLAKMLDIDFELKIVNILEGEQLKPDFVAMNPQHCVPTMNDEGLVLWESRAILSYLVAAYGKSDQLYPTDIRVRALVDQRLQFDLGTLYMRLTDYYFPTMFIGAPLDEGKRAKLAEAVGWLNTILEGRQFSAADHFTIADLTLLVTVSQLEAFEFELRPYKHIRQWLDRCKDHMAPFDYEELNANKANMLADMFKAKMNQSAG,360.0,2.5563025007672873,s^(-1),wildtype,BRENDA, +train_WT_idx002386,train,kcat,esmc,5,WT,2386,1.1.1.72,Trichoderma reesei,dihydroxyacetone,O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1,MGKLTLYGIDGSPPVRSVLLTLRALNLDFDYKIVNLMEKEHLKPEFLKINPLHTVPALDDNGFYLADSHAINSYLVSKYGRNDSLYPKDLKKRAIVDQRLHYDSSVVTSTGRAITFPLFWENKTEIPQARIDALEGVYKSLNLFLENGNYLAGDNLTIADFHVIAGLTGFFVFLPVDATKYPELAAWIKRIKELPYYEEANGSRAAQIIEFIKSKKFTIV,26.6,1.424881636631067,s^(-1),wildtype,SABIO, +train_WT_idx002387,train,kcat,esmc,5,WT,2387,1.1.1.72,Trichoderma reesei,l-glyceraldehyde,O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1,MGKISLYGLDASPPTRACLLTLKALDLPFEFVFVNLFEKENFSEDFSKKNPQHTVPLLQDDDACIWDSHAIMAYLVEKYAPSDELYPKDLLQRAKVDQLMHFESGVIFESALRRLTRPVLFFGEPTLPRNQVDHILQVYDFVETFLDDHDFVAGDQLTIADFSIVSTITSIGVFLELDPAKYPKIAAWLERLKELPYYEEANGKGAAQFVELLRSKNFTIVS,83.7,1.92272545799326,s^(-1),wildtype,SABIO, +train_WT_idx002388,train,kcat,esmc,5,WT,2388,1.1.1.72,Trichoderma reesei,dimethylglyoxal,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MGKISLYGLDASPPTRACLLTLKALDLPFEFVFVNLFEKENFSEDFSKKNPQHTVPLLQDDDACIWDSHAIMAYLVEKYAPSDELYPKDLLQRAKVDQLMHFESGVIFESALRRLTRPVLFFGEPTLPRNQVDHILQVYDFVETFLDDHDFVAGDQLTIADFSIVSTITSIGVFLELDPAKYPKIAAWLERLKELPYYEEANGKGAAQFVELLRSKNFTIVS,83.7,1.92272545799326,s^(-1),wildtype,SABIO, +train_WT_idx002390,train,kcat,esmc,5,WT,2390,1.1.1.72,Trichoderma reesei,d-ribose,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MPKLILYGLEASPPVRAVKLTLAALEVPYEFVEVNTRAKENFSEEFLKKNPQHTVPTLEDDGHYIWDSHAIIAYLVSKYGKTDSLYPKDLLQRAVVDQRLHFESGVIFANALRSITKPLFAGKQTMIPKERYDAIIEVYDFLEKFLAGNDYVAGNQLTIADFSIISTVSSLEVFVKVDTTKYPRIAAWFKRLQKLPYYEEANGNGARTFESFIREYNFTFASN,34.7,1.5403294747908738,s^(-1),wildtype,SABIO, +train_WT_idx002392,train,kcat,esmc,5,WT,2392,1.1.1.8,Oryctolagus cuniculus,nadh,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MANLILYGTESSPPVRAVLLTLRALQLDHEFHTLDMQAGDHLKPDMLRKNPQHTVPMLEDGESCIWDSHAIIGYLVNKYAQSDELYPKDPLKRAVVDQRLHFETGVLFHGIFKQLQRALFKENATEVPKDRLAELKDAYALLEQFLAENPYVAGPQLTIADFSIVATVSTLHLSYCPVDATKYPKLSAWLARISALPFYEEDNLRGARLLADKIRSKLPKQFDKLWQKAFEDIKSGAGKQ,6.06,0.7824726241662862,s^(-1),wildtype,SABIO, +train_WT_idx002393,train,kcat,esmc,5,WT,2393,1.1.1.8,Oryctolagus cuniculus,nadh,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MSAKPILYYAPRSPPCRAVLLTAAALGLELDLRLVNVKAGEHKSAEFLKLNAQHTIPVLDDNGTIVSDSHIICSYLADKYAPEGDDSLYPKDPEKRRLVDARLYYDCGHLFPRIRFIVEPVIYFGAGEVPSDRVAYLQKAYDGLEHCLAEGDYLVGDKLTIADLSCIASVSTAEAFAPIEPDQFPRLVQWVKRIQALPYYQKNNQEGLDMLVGLVKGLLAERQQK,60.2,1.7795964912578246,s^(-1),wildtype,SABIO, +train_WT_idx002395,train,kcat,esmc,5,WT,2395,1.1.1.8,Oryctolagus cuniculus,nad+,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MSQPKPILYYDERSPPVRSCLMLIKLLDIDVELRFVNLFKGEQFQKDFLALNPQHSVPTLVHGDLVLTDSHAILIHLAEKFDEGGSLWPQEHAERMKVLNLLLFECSFLFRRDSDFMSATVRQGFANVDVAHHERKLTEAYIIMERYLENSDFMAGPQLTLADLSIVTTLSTVNLMFPLSQFPRLRRWFTAMQQLDAYEANCSGLEKLRQTMESVGSFQFPSSSAVVTEKVE,59.2,1.7723217067229198,s^(-1),wildtype,SABIO, +train_WT_idx002396,train,kcat,esmc,5,WT,2396,1.1.1.8,Oryctolagus cuniculus,sn-glycerol 3-phosphate,O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1,MSSGKHLAKGSPKPVLPDDGVLRLYSMRFCPYAQRAHLVLNAKNVPYHSVYINLTEKPEWLVEVSPLLKVPALQLVAEKGEPSLIESLIIAEYLDDKYPENPLLPKDPLKRAQDKILLERFSSITSAFINILVQGTGLEDYWTALDIFEEELTKRGTPYFGGNKPGFVDYMIWPWFERLSVIELKLQKEYNFNESRFPKITKWIALLKADSVVQSFYATPEQHNEFWRTRKAGNANYDLLA,0.05,-1.3010299956639813,s^(-1),wildtype,SABIO, +train_WT_idx002397,train,kcat,esmc,5,WT,2397,1.1.1.82,Sorghum bicolor,oxaloacetate,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MSSGKHLAKGSPKPVLPDDGVLRLYSMRFCPYAQRAHLVLNAKNVPYHSVYINLTEKPEWLVEVSPLLKVPALQLVAEKGEPSLIESLIIAEYLDDKYPENPLLPKDPLKRAQDKILLERFSSITSAFINILVQGTGLEDYWTALDIFEEELTKRGTPYFGGNKPGFVDYMIWPWFERLSVIELKLQKEYNFNESRFPKITKWIALLKADSVVQSFYATPEQHNEFWRTRKAGNANYDLLA,0.05,-1.3010299956639813,s^(-1),wildtype,SABIO, +train_WT_idx002398,train,kcat,esmc,5,WT,2398,1.1.1.82,Zea mays,oxaloacetate,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MSAPIRYYYDLMSQPSRALFIIFRLSNMPFEDCVVALRNGEHLTEDFKKEINRFQRVPCIHDNGYKLAESVAILRYLSAKGKIPEHLYPKYFVDQSRVDEFLEWQHMSLRLTCAMYFRTVWLEPLLTGRTPSEAKIETFRMQMERNLDVVEEVWLEGKDFLTGSSLTVADIFAACEIEQTRMADYDVRIKYPKIRAWLKRVRQSCNPYYDVAHEFVYKISGTGPQAKL,0.39,-0.4089353929735008,s^(-1),wildtype,SABIO, +train_WT_idx002399,train,kcat,esmc,5,WT,2399,1.1.1.82,Zea mays,l-malate,O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1,MSVSFLASLLGLSNDEDQLQVAFDEVLKRRVPSRQPTNLRMSAPIRYYYDLMSQPSRALFIIFRLSNMPFEDCVVALRNGEHLTEDFKKEINRFQRVPCIHDNGYKLAESVAILRYLSAKGKIPEHLYPKYFVDQSRVDEFLEWQHMSLRLTCAMYFRTVWLEPLLTGRTPSEAKIETFRMQMERNLDVVEEVWLEGKDFLTGSSLTVADIFAACEIEQTRMADYDVRIKYPKIRAWLKRVRQSCNPYYDVAHEFVYKISGTGPQAKL,0.41,-0.38721614328026455,s^(-1),wildtype,SABIO, +train_WT_idx002400,train,kcat,esmc,5,WT,2400,1.1.1.82,Zea mays,l-malate,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MSVSFLASLLGLSNDEDQLQVAFDEVLKRRVPSRQPTNLRMSAPIRYYYDLMSQPSRALFIIFRLSNMPFEDCVVALRNGEHLTEDFKKEINRFQRVPCIHDNGYKLAESVAILRYLSAKGKIPEHLYPKYFVDQSRVDEFLEWQHMSLRLTCAMYFRTVWLEPLLTGRTPSEAKIETFRMQMERNLDVVEEVWLEGKDFLTGSSLTVADIFAACEIEQTRMADYDVRIKYPKIRAWLKRVRQSCNPYYDVAHEFVYKISGTGPQAKL,0.41,-0.38721614328026455,s^(-1),wildtype,SABIO, +train_WT_idx002401,train,kcat,esmc,5,WT,2401,1.1.1.82,Spinacia oleracea,l-malate,O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1,MSCESSMVLGYWDIRGLAHAIRLLLEFTDTSYEEKRYTCGEAPDYDRSQWLDVKFKLDLDFPNLPYLLDGKNKITQSNAILRYIARKHNMCGETEEEKIRVDIIENQVMDFRTQLIRLCYSSDHEKLKPQYLEELPGQLKQFSMFLGKFSWFAGEKLTFVDFLTYDILDQNRIFDPKCLDEFPNLKAFMCRFEALEKIAAYLQSDQFCKMPINNKMAQWGNKPVC,5.0,0.6989700043360189,s^(-1),wildtype,SABIO, +train_WT_idx002402,train,kcat,esmc,5,WT,2402,1.1.1.85,Thermus thermophilus,k+,O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1,MSCSKSMVLGYWDIRGLAHAIRMLLEFTDTSYEEKQYTCGEAPDYDRSQWLDVKFKLDLDFPNLPYLMDGKNKITQSNAILRYIARKHNMCGDTEEEKIRVDIMENQIMDFRMQLVRLCYNSNHESLKPQYLEQLPAQLKQFSLFLGKFTWFAGEKLTFVDFLTYDVLDQNRMFEPKCLDEFPNLKAFMCRFEALEKIAAFLQSDRCFKMPINNKMAKWGNKSIC,7.2,0.8573324964312685,s^(-1),wildtype,SABIO, +train_WT_idx002403,train,kcat,esmc,5,WT,2403,1.1.1.85,Thermus thermophilus,mn2+,O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1,MVLKVYGPHFASPKRALVTLIEKGVAFETIPVDLMKGEHKQPAYLALQPFGTVPAVVDGDYKIFESRAVMRYVAEKYRSQGPDLLGKTVEDRGQVEQWLDVEATTYHPPLLNLTLHIMFASVMGFPSDEKLIKESEEKLAGVLDVYEAHLSKSKYLAGDFVSLADLAHLPFTDYLVGPIGKAYMIKDRKHVSAWWDDISSRPAWKETVAKYSFPA,0.675,-0.17069622716897506,s^(-1),wildtype,SABIO, +train_WT_idx002404,train,kcat,esmc,5,WT,2404,1.1.1.85,Escherichia coli,3-ethylmalate,C=C(OP(=O)(O)O)C(=O)O,MKLKTNIRHLHGSIRVPGDKSISHRSIIFGSLAEGETKVYDILRGEDVLSTMQVFRDLGVEIEDKDGVITIQGVGMAGLKAPQNALNMGNSGTSIRLISGVLAGADFEVEMFGDDSLSKRPMDRVTLPLKKMGVSISGQTERDLPPLRLKGTKNLRPIHYELPIASAQVKSALMFAALQAKGESVIIEKEYTRNHTEDMLKQFGGHLSVDGKKITVQGPQKLTGQKVVVPGDISSAAFWLVAGLIAPNSRLVLQNVGINETRTGIIDVIRAMGGKLEITEIDPVAKSATLIVESSDLKGTEIGGALIPRLIDELPIIALLATQAQGVTVIKDAEELKVKETDRIQVVADALNSMGADITPTADGMIIKGKSALHGARVNTFGDHRIGMMTAIAALLVADGEVELDRAEAINTSYPSFFDDLESLIHG,12.8,1.1072099696478683,s^(-1),wildtype,SABIO, +train_WT_idx002405,train,kcat,esmc,5,WT,2405,1.1.1.86,Escherichia coli,3-hydroxypyruvate,[K+],MKLKTNIRHLHGSIRVPGDKSISHRSIIFGSLAEGETKVYDILRGEDVLSTMQVFRDLGVEIEDKDGVITIQGVGMAGLKAPQNALNMGNSGTSIRLISGVLAGADFEVEMFGDDSLSKRPMDRVTLPLKKMGVSISGQTERDLPPLRLKGTKNLRPIHYELPIASAQVKSALMFAALQAKGESVIIEKEYTRNHTEDMLKQFGGHLSVDGKKITVQGPQKLTGQKVVVPGDISSAAFWLVAGLIAPNSRLVLQNVGINETRTGIIDVIRAMGGKLEITEIDPVAKSATLIVESSDLKGTEIGGALIPRLIDELPIIALLATQAQGVTVIKDAEELKVKETDRIQVVADALNSMGADITPTADGMIIKGKSALHGARVNTFGDHRIGMMTAIAALLVADGEVELDRAEAINTSYPSFFDDLESLIHG,12.8,1.1072099696478683,s^(-1),wildtype,SABIO, +train_WT_idx002406,train,kcat,esmc,5,WT,2406,1.1.1.86,Escherichia coli,mg2+,[NH4+],MKLKTNIRHLHGSIRVPGDKSISHRSIIFGSLAEGETKVYDILRGEDVLSTMQVFRDLGVEIEDKDGVITIQGVGMAGLKAPQNALNMGNSGTSIRLISGVLAGADFEVEMFGDDSLSKRPMDRVTLPLKKMGVSISGQTERDLPPLRLKGTKNLRPIHYELPIASAQVKSALMFAALQAKGESVIIEKEYTRNHTEDMLKQFGGHLSVDGKKITVQGPQKLTGQKVVVPGDISSAAFWLVAGLIAPNSRLVLQNVGINETRTGIIDVIRAMGGKLEITEIDPVAKSATLIVESSDLKGTEIGGALIPRLIDELPIIALLATQAQGVTVIKDAEELKVKETDRIQVVADALNSMGADITPTADGMIIKGKSALHGARVNTFGDHRIGMMTAIAALLVADGEVELDRAEAINTSYPSFFDDLESLIHG,2.8,0.4471580313422192,s^(-1),wildtype,SABIO, +train_WT_idx002407,train,kcat,esmc,5,WT,2407,1.1.1.86,Escherichia coli,mg2+,O=C(O)C1=C[C@@H](OP(=O)(O)O)[C@@H](O)[C@H](O)C1,MKLKTNIRHLHGSIRVPGDKSISHRSIIFGSLAEGETKVYDILRGEDVLSTMQVFRDLGVEIEDKDGVITIQGVGMAGLKAPQNALNMGNSGTSIRLISGVLAGADFEVEMFGDDSLSKRPMDRVTLPLKKMGVSISGQTERDLPPLRLKGTKNLRPIHYELPIASAQVKSALMFAALQAKGESVIIEKEYTRNHTEDMLKQFGGHLSVDGKKITVQGPQKLTGQKVVVPGDISSAAFWLVAGLIAPNSRLVLQNVGINETRTGIIDVIRAMGGKLEITEIDPVAKSATLIVESSDLKGTEIGGALIPRLIDELPIIALLATQAQGVTVIKDAEELKVKETDRIQVVADALNSMGADITPTADGMIIKGKSALHGARVNTFGDHRIGMMTAIAALLVADGEVELDRAEAINTSYPSFFDDLESLIHG,6.5,0.8129133566428556,s^(-1),wildtype,SABIO, +train_WT_idx002409,train,kcat,esmc,5,WT,2409,1.1.1.86,Escherichia coli,mg2+,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,MDYASVAMAAAPTTTTTTNVSLRRQRHRKEKLLVLMGATGTGKSRLSIDLAAHFPLEVINSDKMQVYKGLDITTNKISVPDRGGVPHHLLGEVDPARGELTPADFRSLAGKAVSEITGRRKLPVLVGGSNSFIHALLVDRFDSSGPGVFEEGSHSVVSSELRYDCCFLWVDVSVKVLTDYLAKRVDDMLELGMFDELAEFYSPEDEDHDEDSATRTGLRKAIGVPEFDRYFEKFRPGDVEGEDPGRDRVRRGAFEEAVRAIKENTCHLAKRQIGKILRLKGAGWDLRRLDATESFRAAMTSDSGEKCTEIWEKQVLEPSVKIVSRFLDE,0.0082816665,-2.081882262378189,s^(-1),wildtype,SABIO, +train_WT_idx002410,train,kcat,esmc,5,WT,2410,1.1.1.86,Escherichia coli,mg2+,CC(C)=CCOP(=O)(O)OP(=O)(O)O,MDYASVAMAAAPTTTTTTNVSLRRQRHRKEKLLVLMGATGTGKSRLSIDLAAHFPLEVINSDKMQVYKGLDITTNKISVPDRGGVPHHLLGEVDPARGELTPADFRSLAGKAVSEITGRRKLPVLVGGSNSFIHALLVDRFDSSGPGVFEEGSHSVVSSELRYDCCFLWVDVSVKVLTDYLAKRVDDMLELGMFDELAEFYSPEDEDHDEDSATRTGLRKAIGVPEFDRYFEKFRPGDVEGEDPGRDRVRRGAFEEAVRAIKENTCHLAKRQIGKILRLKGAGWDLRRLDATESFRAAMTSDSGEKCTEIWEKQVLEPSVKIVSRFLDE,0.025416665,-1.5948814351791667,s^(-1),wildtype,SABIO, +train_WT_idx002411,train,kcat,esmc,5,WT,2411,1.1.1.86,Escherichia coli,mg2+,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MDYASVAMAAAPTTTTTTNVSLRRQRHRKEKLLVLMGATGTGKSRLSIDLAAHFPLEVINSDKMQVYKGLDITTNKISVPDRGGVPHHLLGEVDPARGELTPADFRSLAGKAVSEITGRRKLPVLVGGSNSFIHALLVDRFDSSGPGVFEEGSHSVVSSELRYDCCFLWVDVSVKVLTDYLAKRVDDMLELGMFDELAEFYSPEDEDHDEDSATRTGLRKAIGVPEFDRYFEKFRPGDVEGEDPGRDRVRRGAFEEAVRAIKENTCHLAKRQIGKILRLKGAGWDLRRLDATESFRAAMTSDSGEKCTEIWEKQVLEPSVKIVSRFLDE,0.024583335,-1.609359200625769,s^(-1),wildtype,SABIO, +train_WT_idx002412,train,kcat,esmc,5,WT,2412,1.1.1.86,Escherichia coli,mg2+,CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O,MEAKIDELINNDPVWSSQNESLISKPYNHILLKPGKNFRLNLIVQINRVMNLPKDQLAIVSQIVELLHNSSLLIDDIEDNAPLRRGQTTSHLIFGVPSTINTANYMYFRAMQLVSQLTTKEPLYHNLITIFNEELINLHRGQGLDIYWRDFLPEIIPTQEMYLNMVMNKTGGLFRLTLRLMEALSPSSHHGHSLVPFINLLGIIYQIRDDYLNLKDFQMSSEKGFAEDITEGKLSFPIVHALNFTKTKGQTEQHNEILRILLLRTSDKDIKLKLIQILEFDTNSLAYTKNFINQLVNMIKNDNENKYLPDLASHSDTATNLHDELLYIIDHLSEL,0.025,-1.6020599913279623,s^(-1),wildtype,SABIO, +train_WT_idx002413,train,kcat,esmc,5,WT,2413,1.1.1.86,Escherichia coli,mg2+,CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O,MMLSATQPLSEKLPAHGCRHVAIIMDGNGRWAKKQGKIRAFGHKAGAKSVRRAVSFAANNGIEALTLYAFSSENWNRPAQEVSALMELFVWALDSEVKSLHRHNVRLRIIGDTSRFNSRLQERIRKSEALTAGNTGLTLNIAANYGGRWDIVQGVRQLAEKVQQGNLQPDQIDEEMLNQHVCMHELAPVDLVIRTGGEHRISNFLLWQIAYAELYFTDVLWPDFDEQDFEGALNAFANRERRFGGTEPGDETA,2.5,0.3979400086720376,s^(-1),wildtype,SABIO, +train_WT_idx002414,train,kcat,esmc,5,WT,2414,1.1.1.86,Escherichia coli,mg2+,C=C(C)CCOP(=O)(O)OP(=O)(O)O,MMLSATQPLSEKLPAHGCRHVAIIMDGNGRWAKKQGKIRAFGHKAGAKSVRRAVSFAANNGIEALTLYAFSSENWNRPAQEVSALMELFVWALDSEVKSLHRHNVRLRIIGDTSRFNSRLQERIRKSEALTAGNTGLTLNIAANYGGRWDIVQGVRQLAEKVQQGNLQPDQIDEEMLNQHVCMHELAPVDLVIRTGGEHRISNFLLWQIAYAELYFTDVLWPDFDEQDFEGALNAFANRERRFGGTEPGDETA,2.5,0.3979400086720376,s^(-1),wildtype,SABIO, +train_WT_idx002415,train,kcat,esmc,5,WT,2415,1.1.1.86,Escherichia coli,mg2+,CC(C)=CCOP(=O)(O)OP(=O)(O)O,MKAANASSAEAYRVLSRAFRFDNEDQKLWWHSTAPMFAKMLETANYTTPCQYQYLITYKECVIPSLGCYPTNSAPRWLSILTRYGTPFELSLNCSNSIVRYTFEPINQHTGTDKDPFNTHAIWESLQHLLPLEKSIDLEWFRHFKHDLTLNSEESAFLAHNDRLVGGTIRTQNKLALDLKDGRFALKTYIYPALKAVVTGKTIHELVFGSVRRLAVREPRILPPLNMLEEYIRSRGSKSTASPRLVSCDLTSPAKSRIKIYLLEQMVSLEAMEDLWTLGGRRRDASTLEGLSLVRELWDLIQLSPGLKSYPAPYLPLGVIPDERLPLMANFTLHQNDPVPEPQVYFTTFGMNDMAVADALTTFFERRGWSEMARTYETTLKSYYPHADHDKLNYLHAYISFSYRDRTPYLSVYLQSFETGDWAVANLSESKVKCQDAACQPTSLPPDLSKTGVYYSGLH,0.6435,-0.19145144875959452,s^(-1),wildtype,SABIO, +train_WT_idx002416,train,kcat,esmc,5,WT,2416,1.1.1.86,Escherichia coli,mg2+,CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O,MMTVLEDMLRKTRNGKVHMTLIDPGAKPPQECARIAEEAEMAGTDFIMVGGSTDIDSRAMDEAISAIKAKTDLKVIIFPGSSLMISPKADAIFFMSLLNSGSLEYVVGHQVKAAIPLSAMKIEKIPMAYLVFDPGMTVGRVGKAHLIPRDDEKTALSYALAAQYFGFRLVYFEAGSGSPYHVGENVVRRVKQELDIPVIVGGGIRTPEAAKALAQAGADMIVTGTIAERSVNVYEALHPIVESIKEVGISKIQ,6.1,0.785329835010767,s^(-1),wildtype,SABIO, +train_WT_idx002417,train,kcat,esmc,5,WT,2417,1.1.1.86,Escherichia coli,mg2+,CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O,MKVEDYFHDILGERKIHLTLIDPEEQTPEEAVEIAEAAIRGGTDGIMLGGSTTDSSELDATAGALRENIDVPIILFPGNTTGVSRHADAIFFMSLLNSNNPYWIIGAQALGAPAVKKMGIEALPMGYLVVEPGGTVGWVGDTKPVPRNKPDIAAAYAMAAEFLGMRLFYLEAGSGAPQHVPEEMISLVKRCTDQILIVGGGIRTGADAARVAGAGADIIVTGTVVENSSNVEDKIREIVEGMGSL,0.34,-0.46852108295774486,s^(-1),wildtype,SABIO, +train_WT_idx002420,train,kcat,esmc,5,WT,2420,1.1.1.86,Escherichia coli,pyruvate,NCCCCNCCCN,MEESMKQASVMENLRSVVFKESESLEGTCAKIRGYDFNNGIDYSQILKSMVSTGFQASNLGDAIETVNQMLDWRLSHEQVTEDCSQEEKNPTYRESIKCKIFLGFTSNLISSGVRDIIRYLVQHHMVDVIVTTTGGIEEDLIKCLADTFKGEFSLPGAELRSKGLNRIGNLLVPNDNYCKFEDWIIPIFDQMLEEQKAKNVLWTPSKLIMRLGKEINNESSYLYWAYKNDIPVFCPGLTDGSLGDMLYFHTFRNPGLIVDVVQDIRAINSEAVHANPRKTGMIILGGGLPKHHICNANMMRNGADYAVFINTAQEFDGSDSGARPDEAVSWGKIRGSAKSVKVHCDATIAFPLLVAETFAAKREQSAEPSS,0.032,-1.494850021680094,s^(-1),wildtype,SABIO, +train_WT_idx002421,train,kcat,esmc,5,WT,2421,1.1.1.86,Escherichia coli,nadh,S,MALADISGYLDVLDSVRGFSYLENAREVLRSGEARCLGNPRSEPEYVKALYVIGASRIPVGDGCSHTLEELGVFDISVPGEMVFPSPLDFFERGKPTPLVRSRLQLPNGVRVWLKLEWYNPFSLSVKDRPAVEIISRLSRRVEKGSLVADATSSNFGVALSAVARLYGYRARVYLPGAAEEFGKLLPRLLGAQVIVDPEAPSTVHLLPRVMKDSKNEGFVHVNQFYNDANFEAHMRGTAREIFVQSRRGGLALRGVAGSLGTSGHMSAAAFYLQSVDPSIRAVLVQPAQGDSIPGIRRVETGMLWINMLDISYTLAEVTLEEAMEAVVEVARSDGLVIGPSGGAAVKALAKKAAEGDLEPGDYVVVVPDTGFKYLSLVQNALEGAGDSV,1890.0,3.2764618041732443,s^(-1),wildtype,SABIO, +train_WT_idx002423,train,kcat,esmc,5,WT,2423,1.1.1.86,Escherichia coli,2-acetolactate,CC(=O)OC[C@H](N)C(=O)O,MSKIFEDNSLTIGHTPLVRLNRIGNGRILAKVESRNPSFSVKCRIGANMIWDAEKRGVLKPGVELVEPTSGNTGIALAYVAAARGYKLTLTMPETMSIERRKLLKALGANLVLTEGAKGMKGAIQKAEEIVASNPEKYLLLQQFSNPANPEIHEKTTGPEIWEDTDGQVDVFIAGVGTGGTLTGVSRYIKGTKGKTDLISVAVEPTDSPVIAQALAGEEIKPGPHKIQGIGAGFIPANLDLKLVDKVIGITNEEAISTARRLMEEEGILAGISSGAAVAAALKLQEDESFTNKNIVVILPSSGERYLSTALFADLFTEKELQQ,810.0,2.90848501887865,s^(-1),wildtype,SABIO, +train_WT_idx002424,train,kcat,esmc,5,WT,2424,1.1.1.86,Escherichia coli,2-acetolactate,N[C@@H](CCl)C(=O)O,MSKIYEDNSLTIGHTPLVRLNRIGNGRILAKVESRNPSFSVKCRIGANMIWDAEKRGVLKPGVELVEPTSGNTGIALAYVAAARGYKLTLTMPETMSIERRKLLKALGANLVLTEGAKGMKGAIQKAEEIVASDPQKYLLLQQFSNPANPEIHEKTTGPEIWEDTDGQVDVFISGVGTGGTLTGVTRYIKGTKGKTDLITVAVEPTDSPVIAQALAGEEIKPGPHKIQGIGAGFIPGNLDLKLIDKVVGITNEEAISTARRLMEEEGILAGISSGAAVAAALKLQEDESFTNKNIVVILPSSGERYLSTALFADLFTEKELQQ,2.0,0.3010299956639812,s^(-1),wildtype,SABIO, +train_WT_idx002425,train,kcat,esmc,5,WT,2425,1.1.1.86,Escherichia coli,(s)-2-acetolactate,N#C[S-],MSKIYEDNSLTIGHTPLVRLNRIGNGRILAKVESRNPSFSVKCRIGANMIWDAEKRGVLKPGVELVEPTSGNTGIALAYVAAARGYKLTLTMPETMSIERRKLLKALGANLVLTEGAKGMKGAIQKAEEIVASDPQKYLLLQQFSNPANPEIHEKTTGPEIWEDTDGQVDVFISGVGTGGTLTGVTRYIKGTKGKTDLITVAVEPTDSPVIAQALAGEEIKPGPHKIQGIGAGFIPGNLDLKLIDKVVGITNEEAISTARRLMEEEGILAGISSGAAVAAALKLQEDESFTNKNIVVILPSSGERYLSTALFADLFTEKELQQ,130.0,2.113943352306837,s^(-1),wildtype,SABIO, +train_WT_idx002426,train,kcat,esmc,5,WT,2426,1.1.1.86,Escherichia coli,nadp+,CC(=O)[O-],MSKIYEDNSLTIGHTPLVRLNRIGNGRILAKVESRNPSFSVKCRIGANMIWDAEKRGVLKPGVELVEPTSGNTGIALAYVAAARGYKLTLTMPETMSIERRKLLKALGANLVLTEGAKGMKGAIQKAEEIVASDPQKYLLLQQFSNPANPEIHEKTTGPEIWEDTDGQVDVFISGVGTGGTLTGVTRYIKGTKGKTDLITVAVEPTDSPVIAQALAGEEIKPGPHKIQGIGAGFIPGNLDLKLIDKVVGITNEEAISTARRLMEEEGILAGISSGAAVAAALKLQEDESFTNKNIVVILPSSGERYLSTALFADLFTEKELQQ,0.56,-0.25181197299379954,s^(-1),wildtype,SABIO, +train_WT_idx002427,train,kcat,esmc,5,WT,2427,1.1.1.86,Escherichia coli,3-hydroxy-3-methyl-2-oxobutanoate,O=C(O)c1cc(S)ccc1[N+](=O)[O-],MSKIYEDNSLTIGHTPLVRLNRIGNGRILAKVESRNPSFSVKCRIGANMIWDAEKRGVLKPGVELVEPTSGNTGIALAYVAAARGYKLTLTMPETMSIERRKLLKALGANLVLTEGAKGMKGAIQKAEEIVASDPQKYLLLQQFSNPANPEIHEKTTGPEIWEDTDGQVDVFISGVGTGGTLTGVTRYIKGTKGKTDLITVAVEPTDSPVIAQALAGEEIKPGPHKIQGIGAGFIPGNLDLKLIDKVVGITNEEAISTARRLMEEEGILAGISSGAAVAAALKLQEDESFTNKNIVVILPSSGERYLSTALFADLFTEKELQQ,0.56,-0.25181197299379954,s^(-1),wildtype,SABIO, +train_WT_idx002428,train,kcat,esmc,5,WT,2428,1.1.1.86,Escherichia coli,mn2+,N[C@@H](CS)C(=O)O,MSKIYEDNSLTIGHTPLVRLNRIGNGRILAKVESRNPSFSVKCRIGANMIWDAEKRGVLKPGVELVEPTSGNTGIALAYVAAARGYKLTLTMPETMSIERRKLLKALGANLVLTEGAKGMKGAIQKAEEIVASDPQKYLLLQQFSNPANPEIHEKTTGPEIWEDTDGQVDVFISGVGTGGTLTGVTRYIKGTKGKTDLITVAVEPTDSPVIAQALAGEEIKPGPHKIQGIGAGFIPGNLDLKLIDKVVGITNEEAISTARRLMEEEGILAGISSGAAVAAALKLQEDESFTNKNIVVILPSSGERYLSTALFADLFTEKELQQ,130.0,2.113943352306837,s^(-1),wildtype,SABIO, +train_WT_idx002430,train,kcat,esmc,5,WT,2430,1.1.1.87,Thermus thermophilus,isocitrate,CC(=O)OC[C@H](N)C(=O)O,MNTLEQTIGNTPLVKLQRLGPDNGSEIWVKLEGNNPAGSVKDRAALSMIVEAEKRGEIKPGDVLIEATSGNTGIALAMIAALKGYRMKLLMPDNMSQERRAAMRAYGAELILVTKEQGMEGARDLALAMSERGEGKLLDQFNNPDNPYAHYTTTGPEIWRQTSGRITHFVSSMGTTGTITGVSRFLREQEKPVTIVGLQPEEGSSIPGIRRWPAEYMPGIFNASLVDEVLDIHQNDAENTMRELAVREGIFCGVSSGGAVAGALRVARATPGAIVVAIICDRGDRYLSTGVFGEEHFSQGAGI,115.0,2.060697840353612,s^(-1),wildtype,SABIO, +train_WT_idx002431,train,kcat,esmc,5,WT,2431,1.1.1.9,Candida sp. (strain HA167),d-fructose,N#C[S-],MNTLEQTIGNTPLVKLQRLGPDNGSEIWVKLEGNNPAGSVKDRAALSMIVEAEKRGEIKPGDVLIEATSGNTGIALAMIAALKGYRMKLLMPDNMSQERRAAMRAYGAELILVTKEQGMEGARDLALAMSERGEGKLLDQFNNPDNPYAHYTTTGPEIWRQTSGRITHFVSSMGTTGTITGVSRFLREQEKPVTIVGLQPEEGSSIPGIRRWPAEYMPGIFNASLVDEVLDIHQNDAENTMRELAVREGIFCGVSSGGAVAGALRVARATPGAIVVAIICDRGDRYLSTGVFGEEHFSQGAGI,7.0,0.8450980400142568,s^(-1),wildtype,SABIO, +train_WT_idx002432,train,kcat,esmc,5,WT,2432,1.1.1.9,Candida sp. (strain HA167),nadh,O=C(O)c1cc(S)ccc1[N+](=O)[O-],MNTLEQTIGNTPLVKLQRLGPDNGSEIWVKLEGNNPAGSVKDRAALSMIVEAEKRGEIKPGDVLIEATSGNTGIALAMIAALKGYRMKLLMPDNMSQERRAAMRAYGAELILVTKEQGMEGARDLALAMSERGEGKLLDQFNNPDNPYAHYTTTGPEIWRQTSGRITHFVSSMGTTGTITGVSRFLREQEKPVTIVGLQPEEGSSIPGIRRWPAEYMPGIFNASLVDEVLDIHQNDAENTMRELAVREGIFCGVSSGGAVAGALRVARATPGAIVVAIICDRGDRYLSTGVFGEEHFSQGAGI,8.0,0.9030899869919435,s^(-1),wildtype,SABIO, +train_WT_idx002433,train,kcat,esmc,5,WT,2433,1.1.1.93,Sus scrofa,nad+,Cl,MNTLEQTIGNTPLVKLQRLGPDNGSEIWVKLEGNNPAGSVKDRAALSMIVEAEKRGEIKPGDVLIEATSGNTGIALAMIAALKGYRMKLLMPDNMSQERRAAMRAYGAELILVTKEQGMEGARDLALAMSERGEGKLLDQFNNPDNPYAHYTTTGPEIWRQTSGRITHFVSSMGTTGTITGVSRFLREQEKPVTIVGLQPEEGSSIPGIRRWPAEYMPGIFNASLVDEVLDIHQNDAENTMRELAVREGIFCGVSSGGAVAGALRVARATPGAIVVAIICDRGDRYLSTGVFGEEHFSQGAGI,7.0,0.8450980400142568,s^(-1),wildtype,SABIO, +train_WT_idx002434,train,kcat,esmc,5,WT,2434,1.1.1.95,Escherichia coli,3-phosphohydroxypyruvate,CC(=O)[O-],MNTLEQTIGNTPLVKLQRLGPDNGSEIWVKLEGNNPAGSVKDRAALSMIVEAEKRGEIKPGDVLIEATSGNTGIALAMIAALKGYRMKLLMPDNMSQERRAAMRAYGAELILVTKEQGMEGARDLALAMSERGEGKLLDQFNNPDNPYAHYTTTGPEIWRQTSGRITHFVSSMGTTGTITGVSRFLREQEKPVTIVGLQPEEGSSIPGIRRWPAEYMPGIFNASLVDEVLDIHQNDAENTMRELAVREGIFCGVSSGGAVAGALRVARATPGAIVVAIICDRGDRYLSTGVFGEEHFSQGAGI,8.0,0.9030899869919435,s^(-1),wildtype,SABIO, +train_WT_idx002435,train,kcat,esmc,5,WT,2435,1.1.1.95,Arabidopsis thaliana,3-phospho-d-glycerate,Cl,MSKIYEDNSLTIGHTPLVRLNRIGNGRILAKVESRNPSFSVKCRIGANMIWDAEKRGVLKPGVELVEPTSGNTGIALAYVAAARGYKLTLTMPETMSIERRKLLKALGANLVLTEGAKGMKGAIQKAEEIVASDPQKYLLLQQFSNPANPEIHEKTTGPEIWEDTDGQVDVFISGVGTGGTLTGVTRYIKGTKGKTDLITVAVEPTDSPVIAQALAGEEIKPGPHKIQGIGAGFIPGNLDLKLIDKVVGITNEEAISTARRLMEEEGILAGISSGAAVAAALKLQEDESFTNKNIVVILPSSGERYLSTALFADLFTEKELQQ,2.0,0.3010299956639812,s^(-1),wildtype,SABIO, +train_WT_idx002439,train,kcat,esmc,5,WT,2439,1.1.1.95,Arabidopsis thaliana,nad+,[S-2],MSTLEQTIGNTPLVKLQRMGPDNGSEVWLKLEGNNPAGSVKDRAALSMIVEAEKRGEIKPGDVLIEATSGNTGIALAMIAALKGYRMKLLMPDNMSQERRAAMRAYGAELILVTKEQGMEGARDLALEMANRGEGKLLDQFNNPDNPYAHYTTTGPEIWQQTGGRITHFVSSMGTTGTITGVSRFMREQSKPVTIVGLQPEEGSSIPGIRRWPTEYLPGIFNASLVDEVLDIHQRDAENTMRELAVREGIFCGVSSGGAVAGALRVAKANPDAVVVAIICDRGDRYLSTGVFGEEHFSQGAGI,88.0,1.9444826721501687,s^(-1),wildtype,BRENDA, +train_WT_idx002440,train,kcat,esmc,5,WT,2440,1.1.1.95,Arabidopsis thaliana,nad+,[S-2],MATCIDTCRTGNTQDDDSRFCCIKNFFRPGFSVNRKIHHTQIEDDDDVWIKMLEEAKSDVKQEPILSNYYYASITSHRSLESALAHILSVKLSNLNLPSNTLFELFISVLEESPEIIESTKQDLIAVKERDPACISYVHCFLGFKGFLACQAHRIAHTLWKQNRKIVALLIQNRVSESFAVDIHPGAKIGKGILLDHATGVVIGETAVVGDNVSILHGVTLGGTGKQSGDRHPKIGDGVLIGAGSCILGNITIGEGAKIGSGSVVVKDVPARTTAVGNPARLIGGKENPRKHDKIPCLTMDQTSYLTEWSDYVI,88.0,1.9444826721501687,s^(-1),wildtype,BRENDA, +train_WT_idx002441,train,kcat,esmc,5,WT,2441,1.1.1.95,Arabidopsis thaliana,3-phospho-d-glycerate,CC(=O)OC[C@H](N)C(=O)O,MSRELMVETGGELIGNTPLLKLNKIGKDLGASIAVKVEYMNPACSVKDRIAFNMIDTAEKAGLITPGKTVLIEPTSGNMGIALAYCGKLRGYKVILTMPASMSIERRCLLKAYGAEVILTDPATAVKGAVQRAEELRDVIPNAYILNQFGNPANPEAHYKTTGPEIWRQTQGKVDIVCFGVGSGGTCTGVGRFLKEKNPSVQVFPVEPFESSVINGLPHSPHKIQGMGTGMIPDILDLTLFSEALRVHSDDAIAMAKKLADEESILGGISSGANVCAAVQLAKRPENKGKLIVTTVNSFGERYLSTALYAELRDNAANMKQLNLDDSIKIAKEYLGI,13.0,1.1139433523068367,s^(-1),wildtype,SABIO, +train_WT_idx002443,train,kcat,esmc,5,WT,2443,1.1.1.95,Arabidopsis thaliana,3-phospho-d-glycerate,CC(=O)OC[C@H](N)C(=O)O,MADRNSIGENAAALIGNTPMVYINKLTKGLPGTVAVKIEYMNPAGSVKDRIGAAMLAAAEKDGTVIPGVTTLIEPTSGNTGIALAFVAAAKGYRCIVTMPASMSGERRTLLKAYGSEVVLTDPAKGMKGAIDMANQLKENIPGSIILAQFDNPNNPLVHYQTTGPEIWRQTKGTVDAVVFGVGTGGTITGVGRYLQEQNPGVRVFAVEPEESAILSGRPAGPHKIQGIGAGFAPAVLDTKIYEDVIRIHSDEAIVMAQRLSYEEGLLGGISSGANVAAALQLAARPEMAGKLIVTCLPSCGERYMTSPLYTDIRESAMALAVESLEANLKKLCLHNYDIME,2.5,0.3979400086720376,s^(-1),wildtype,BRENDA, +train_WT_idx002444,train,kcat,esmc,5,WT,2444,1.1.1.95,Arabidopsis thaliana,3-phospho-d-glycerate,N[C@@H](CSS(=O)(=O)O)C(=O)O,MSRELMVETGGELIGNTPLLKLNKIGKDLGASIAVKVEYMNPACSVKDRIAFNMIDTAEKAGLITPGKTVLIEPTSGNMGIALAYCGKLRGYKVILTMPASMSIERRCLLKAYGAEVILTDPATAVKGAVQRAEELRDVIPNAYILNQFGNPANPEAHYKTTGPEIWRQTQGKVDIVCFGVGSGGTCTGVGRFLKEKNPSVQVFPVEPFESSVINGLPHSPHKIQGMGTGMIPDILDLTLFSEALRVHSDDAIAMAKKLADEESILGGISSGANVCAAVQLAKRPENKGKLIVTTVNSFGERYLSTALYAELRDNAANMKQLNLDDSIKIAKEYLGI,2.8,0.4471580313422192,s^(-1),wildtype,BRENDA, +train_WT_idx002445,train,kcat,esmc,5,WT,2445,1.1.1.95,Arabidopsis thaliana,nad+,S,MADRNSIGENAAALIGNTPMVYINKLTKGLPGTVAVKIEYMNPAGSVKDRIGAAMLAAAEKDGTVIPGVTTLIEPTSGNTGIALAFVAAAKGYRCIVTMPASMSGERRTLLKAYGSEVVLTDPAKGMKGAIDMANQLKENIPGSIILAQFDNPNNPLVHYQTTGPEIWRQTKGTVDAVVFGVGTGGTITGVGRYLQEQNPGVRVFAVEPEESAILSGRPAGPHKIQGIGAGFAPAVLDTKIYEDVIRIHSDEAIVMAQRLSYEEGLLGGISSGANVAAALQLAARPEMAGKLIVTCLPSCGERYMTSPLYTDIRESAMALAVESLEANLKKLCLHNYDIME,51.1,1.7084209001347128,s^(-1),wildtype,SABIO, +train_WT_idx002446,train,kcat,esmc,5,WT,2446,1.1.1.95,Arabidopsis thaliana,nad+,S,MSRELMVQDSGDTIGNTPLVLLRNISKGLDARIAVKVEYLNPSCSVKDRIAKSMVDEAEKAGTIVPGKTVLVEGTSGNLGIALAHIGKIRGYKVILVMPATMSVERRAMLRAYGAEVILSDPAEGHPGVIKKVEMLVDKLPNAHCLDQFSNPANPAAHYRTTGPEIWRQTEGKVDIVCFGVGSSGTVTGVGRYLREQNPNIEIYPVEPYESSVLSGLPRGPHKIQGIGAGIVPGNVDRSLFTEILRIKSDDAMQMARRLADEEAILGGISSGANVVAAVELASRPENKGKLIVTTVNSFAERYFTTELYSDVLNEVSQLTFSSDDEAMGIAKKYLGL,42.2,1.6253124509616739,s^(-1),wildtype,SABIO, +train_WT_idx002447,train,kcat,esmc,5,WT,2447,1.1.1.95,Arabidopsis thaliana,nad+,[C-]#N,MADRNSIGENAAALIGNTPMVYINKLTKGLPGTVAVKIEYMNPAGSVKDRIGAAMLAAAEKDGTVIPGVTTLIEPTSGNTGIALAFVAAAKGYRCIVTMPASMSGERRTLLKAYGSEVVLTDPAKGMKGAIDMANQLKENIPGSIILAQFDNPNNPLVHYQTTGPEIWRQTKGTVDAVVFGVGTGGTITGVGRYLQEQNPGVRVFAVEPEESAILSGRPAGPHKIQGIGAGFAPAVLDTKIYEDVIRIHSDEAIVMAQRLSYEEGLLGGISSGANVAAALQLAARPEMAGKLIVTCLPSCGERYMTSPLYTDIRESAMALAVESLEANLKKLCLHNYDIME,2.5,0.3979400086720376,s^(-1),wildtype,SABIO, +train_WT_idx002448,train,kcat,esmc,5,WT,2448,1.1.1.95,Arabidopsis thaliana,nad+,[C-]#N,MSRELMVQDSGDTIGNTPLVLLRNISKGLDARIAVKVEYLNPSCSVKDRIAKSMVDEAEKAGTIVPGKTVLVEGTSGNLGIALAHIGKIRGYKVILVMPATMSVERRAMLRAYGAEVILSDPAEGHPGVIKKVEMLVDKLPNAHCLDQFSNPANPAAHYRTTGPEIWRQTEGKVDIVCFGVGSSGTVTGVGRYLREQNPNIEIYPVEPYESSVLSGLPRGPHKIQGIGAGIVPGNVDRSLFTEILRIKSDDAMQMARRLADEEAILGGISSGANVVAAVELASRPENKGKLIVTTVNSFAERYFTTELYSDVLNEVSQLTFSSDDEAMGIAKKYLGL,1.8,0.25527250510330607,s^(-1),wildtype,BRENDA, +train_WT_idx002449,train,kcat,esmc,5,WT,2449,1.1.1.95,Arabidopsis thaliana,nad+,[C-]#N,MSRELMVETGGELIGNTPLLKLNKIGKDLGASIAVKVEYMNPACSVKDRIAFNMIDTAEKAGLITPGKTVLIEPTSGNMGIALAYCGKLRGYKVILTMPASMSIERRCLLKAYGAEVILTDPATAVKGAVQRAEELRDVIPNAYILNQFGNPANPEAHYKTTGPEIWRQTQGKVDIVCFGVGSGGTCTGVGRFLKEKNPSVQVFPVEPFESSVINGLPHSPHKIQGMGTGMIPDILDLTLFSEALRVHSDDAIAMAKKLADEESILGGISSGANVCAAVQLAKRPENKGKLIVTTVNSFGERYLSTALYAELRDNAANMKQLNLDDSIKIAKEYLGI,69.0,1.8388490907372552,s^(-1),wildtype,BRENDA, +train_WT_idx002450,train,kcat,esmc,5,WT,2450,1.1.1.95,Arabidopsis thaliana,nad+,[S-2],MASVSRRLLRRETIPCFSHTVRKLFSTVGSPSFAQRLRDLPKDFPSTNAKRDASLLIGKTPLVFLNKVTEGCEAYVAAKQEHFQPTCSIKDRPAIAMIADAEKKKLIIPGKTTLIEPTSGNMGISLAFMAAMKGYRIIMTMPSYTSLERRVTMRSFGAELVLTDPAKGMGGTVKKAYDLLDSTPDAFMCQQFANPANTQIHFDTTGPEIWEDTLGNVDIFVMGIGSGGTVSGVGRYLKSKNPNVKIYGVEPAESNILNGGKPGPHAITGNGVGFKPEILDMDVMESVLEVSSEDAIKMARELALKEGLMVGISSGANTVAAIRLAKMPENKGKLIVTIHASFGERYLSSVLFDELRKEAEEMKPVSVD,1.5e-06,-5.823908740944319,s^(-1),wildtype,BRENDA, +train_WT_idx002451,train,kcat,esmc,5,WT,2451,1.1.1.95,Arabidopsis thaliana,3-phospho-d-glycerate,CC(=O)OC[C@H](N)C(=O)O,MEEDRCSIKDDATQLIGNTPMVYLNNIVDGCVARIAAKLEMMEPCSSVKERIAYGMIKDAEDKGLITPGKSTLIEATSGNTGIGLAFIGAAKGYKVVLTMPSSMSLERKIILLALGAEVHLTDPSKGVQGIIDKAEEICSKNPDSIMLEQFKNPSNPQTHYRTTGPEIWRDSAGEVDILVAGVGTGGTLSGSGRFLKEKNKDFKVYGVEPTESAVISGGKPGTHLIQGIGAGLIPDNLDFNVLDEVIQVTSVEAIETAKLLALKEGLLVGISSGAAAAAAIKVAKRPENAGKLIVVIFPSGGERYLSTSLFESVRHEAENLPIQ,0.0003066667,-3.513333380168188,s^(-1),wildtype,SABIO, +train_WT_idx002452,train,kcat,esmc,5,WT,2452,1.1.1.95,Arabidopsis thaliana,nad+,CC(=O)OC[C@H](N)C(=O)O,MATSGIQTKVPGIVSGFIGAIGRTPLIRLNTLSNETGCNILAKAEFQNPGGSVKDRAAYYVVRDAEKKGKLSRGGTIVEGTAGNTGIGLAHIARARGYKCVIYMPNTQSQAKIDTLKFLGAEVHPVPVAPFSNPLNYNHQARRHAESTPNASWTDQFDNVANLLSHYETTGPEIWDQTKGTVDGFTCSTGTGGTFAGVTKYLKEKSDGRVASFVADPPGSVLYSHIKTKGKHPDNKGSSFTEGIGQGRITGNVQPVYDLIDDAMKIPDEKSINMFFRLLDQEGLFLGGSSCLNVVAAVEMAKILGPGKTVVTILCDSGHKYATRLFSRSFLESKKLFDVIEPQYKKYIVLP,1.5,0.17609125905568124,s^(-1),wildtype,SABIO, +train_WT_idx002453,train,kcat,esmc,5,WT,2453,1.1.1.95,Arabidopsis thaliana,nad+,N[C@@H](CS)C(=O)O,MTRKQATIAVRSGLNDDEQYGCVVPPIHLSSTYNFTGFNEPRAHDYSRRGNPTRDVVQRALAELEGGAGAVLTNTGMSAIHLVTTVFLKPGDLLVAPHDCYGGSYRLFDSLAKRGCYRVLFVDQGDEQALRAALAEKPKLVLVESPSNPLLRVVDIAKICHLAREVGAVSVVDNTFLSPALQNPLALGADLVLHSCTKYLNGHSDVVAGVVIAKDPDVVTELAWWANNIGVTGGAFDSYLLLRGLRTLVPRMELAQRNAQAIVKYLQTQPLVKKLYHPSLPENQGHEIAARQQKGFGAMLSFELDGDEQTLRRFLGGLSLFTLAESLGGVESLISHAATMTHAGMAPEARAAAGISETLLRISTGIEDGEDLIADLENGFRAANKG,166.0,2.220108088040055,s^(-1),wildtype,SABIO, +train_WT_idx002454,train,kcat,esmc,5,WT,2454,1.1.1.95,Escherichia coli,nad+,N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O,MTRKQATIAVRSGLNDDEQYGCVVPPIHLSSTYNFTGFNEPRAHDYSRRGNPTRDVVQRALAELEGGAGAVLTNTGMSAIHLVTTVFLKPGDLLVAPHDCYGGSYRLFDSLAKRGCYRVLFVDQGDEQALRAALAEKPKLVLVESPSNPLLRVVDIAKICHLAREVGAVSVVDNTFLSPALQNPLALGADLVLHSCTKYLNGHSDVVAGVVIAKDPDVVTELAWWANNIGVTGGAFDSYLLLRGLRTLVPRMELAQRNAQAIVKYLQTQPLVKKLYHPSLPENQGHEIAARQQKGFGAMLSFELDGDEQTLRRFLGGLSLFTLAESLGGVESLISHAATMTHAGMAPEARAAAGISETLLRISTGIEDGEDLIADLENGFRAANKG,5.49,0.7395723444500919,s^(-1),wildtype,SABIO, +train_WT_idx002455,train,kcat,esmc,5,WT,2455,1.1.1.n11,Rattus norvegicus,succinate semialdehyde,N[C@@H](CS)C(=O)O,MAVSSFQCPTIFSSSSISGFQCRSDPDLVGSPVGGSSRRRVHASAGISSSFTGDAGLSSRILRFPPNFVRQLSIKARRNCSNIGVAQIVAAKWSNNPSSALPSAAAAAATSSASAVSSAASAAAASSAAAAPVAAAPPVVLKSVDEEVVVAEEGIREKIGSVQLTDSKHSFLSSDGSLTVHAGERLGRGIVTDAITTPVVNTSAYFFKKTAELIDFKEKRSVSFEYGRYGNPTTVVLEDKISALEGAESTLVMASGMCASTVMLLALVPAGGHIVTTTDCYRKTRIFMENFLPKLGITVTVIDPADIAGLEAAVNEFKVSLFFTESPTNPFLRCVDIELVSKICHKRGTLVCIDGTFATPLNQKALALGADLVVHSATKYIGGHNDVLAGCICGSLKLVSEIRNLHHVLGGTLNPNAAYLIIRGMKTLHLRVQQQNSTAFRMAEILEAHPKVSHVYYPGLPSHPEHELAKRQMTGFGGVVSFEIDGDIETTIKFVDSLKIPYIAPSFGGCESIVDQPAIMSYWDLPQEERLKYGIKDNLVRFSFGVEDFEDVKADILQALEAI,30.0,1.4771212547196624,s^(-1),wildtype,SABIO, +train_WT_idx002456,train,kcat,esmc,5,WT,2456,1.1.1.n11,Homo sapiens,2-carboxybenzaldehyde,Cc1ncc(COP(=O)(O)O)c(C=O)c1O,MHMQTKLIHGGISEDATTGAVSVPIYQTSTYRQDAIGHHKGYEYSRSGNPTRFALEELIADLEGGVKGFAFASGLAGIHAVFSLLQSGDHVLLGDDVYGGTFRLFNKVLVKNGLSCTIIDTSDLSQIKKAIKPNTKALYLETPSNPLLKITDLAQCASVAKDHGLLTIVDNTFATPYYQNPLLLGADIVVHSGTKYLGGHSDVVAGLVTTNNEALAQEIAFFQNAIGGVLGPQDSWLLQRGIKTLGLRMQAHQKNALCVAEFLEKHPKVERVYYPGLPTHPNYELAKKQMRGFSGMLSFTLKNDSEATPFVESLKLFILGESLGGVESLVGVPAFMTHACIPKTQREAAGIRDGLVRLSVGIEHEQDLLEDLEQAFAKIS,0.297,-0.5272435506827877,s^(-1),wildtype,SABIO, +train_WT_idx002459,train,kcat,esmc,5,WT,2459,1.1.1.n11,Homo sapiens,isatin,C=C(OP(=O)(O)O)C(=O)O,MKTSKTKTPKSVLIAGPCVIESLENLRSIATKLQPLANNERLDFYFKASFDKANRTSLESYRGPGLEKGLEMLQTIKEEFGYKILTDVHESYQASVAAKVADILQIPAFLCRQTDLIVEVSQTNAIVNIKKGQFMNPKDMQYSVLKALKTRDKSIQSPTYETALKNGVWLCERGSSFGYGNLVVDMRSLKIMREFAPVIFDATHSVQMPGGANGKSSGDSSFAPILARAAAAVGIDGLFAETHVDPKNALSDGANMLKPDELEQLVTDMLKIQNLF,1.0,0.0,s^(-1),wildtype,SABIO, +train_WT_idx002461,train,kcat,esmc,5,WT,2461,1.1.1.n11,Mus musculus,2-carboxybenzaldehyde,O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MKQKVVSIGDINVANDLPFVLFGGMNVLESRDLAMRICEHYVTVTQKLGIPYVFKASFDKANRSSIHSYRGPGLEEGMKIFQELKQTFGVKIITDVHEPSQAQPVADVVDVIQLPAFLARQTDLVEAMAKTGAVINVKKPQFVSPGQMGNIVDKFKEGGNEKVILCDRGANFGYDNLVVDMLGFSIMKKVSGNSPVIFDVTHALQCRDPFGAASGGRRAQVAELARAGMAVGLAGLFIEAHPDPEHAKCDGPSALPLAKLEPFLKQMKAIDDLVKGFEELDTSK,0.0188,-1.7258421507363202,s^(-1),wildtype,SABIO, +train_WT_idx002462,train,kcat,esmc,5,WT,2462,1.1.1.n11,Mus musculus,isatin,[Cd+2],MEKFLIIAGPCAIESESLVLRVAEKIRELQDKFRDVEFVFKSSFDKANRSSIHSFRGHGLDYGLKALRRVKEEFGLKTTTDIHESWQAEPVGEVVDIIQIPAFLCRQTDLLLAAAKTGKPVNVKKGQFLAPWDTKNVVEKLKFGGAKEIYLTERGTSFGYNNLVVDFRSLPIMKQYAKVIYDATHSVQLPGGLGDKSGGMREFIFPLLRAAVAVGCDGVFMETHPEPEKALSDSATQLPLGELDGIVEAILEIKQVAEKYYEKPANV,8.5,0.9294189257142927,s^(-1),wildtype,SABIO, +train_WT_idx002463,train,kcat,esmc,5,WT,2463,1.1.1.n11,Mus musculus,nadph,O=C[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MEKFLIIAGPCAIESESLVLRVAEKIRELQDKFRDVEFVFKSSFDKANRSSIHSFRGHGLDYGLKALRRVKEEFGLKTTTDIHESWQAEPVGEVVDIIQIPAFLCRQTDLLLAAAKTGKPVNVKKGQFLAPWDTKNVVEKLKFGGAKEIYLTERGTSFGYNNLVVDFRSLPIMKQYAKVIYDATHSVQLPGGLGDKSGGMREFIFPLLRAAVAVGCDGVFMETHPEPEKALSDSATQLPLGELDGIVEAILEIKQVAEKYYEKPANV,7.5,0.8750612633917001,s^(-1),wildtype,SABIO, +train_WT_idx002464,train,kcat,esmc,5,WT,2464,1.1.1.n11,Mus musculus,dimethylglyoxal,C=C(OP(=O)(O)O)C(=O)O,MEKFLIIAGPCAIESESLVLRVAEKIRELQDKFRDVEFVFKSSFDKANRSSIHSFRGHGLDYGLKALRRVKEEFGLKTTTDIHESWQAEPVGEVVDIIQIPAFLCRQTDLLLAAAKTGKPVNVKKGQFLAPWDTKNVVEKLKFGGAKEIYLTERGTSFGYNNLVVDFRSLPIMKQYAKVIYDATHSVQLPGGLGDKSGGMREFIFPLLRAAVAVGCDGVFMETHPEPEKALSDSATQLPLGELDGIVEAILEIKQVAEKYYEKPANV,9.0,0.9542425094393249,s^(-1),wildtype,SABIO, +train_WT_idx002465,train,kcat,esmc,5,WT,2465,1.1.1.n11,Mus musculus,nadh,C=C(OP(=O)(O)O)C(=O)O,MKQKVVSIGDINVANDLPFVLFGGMNVLESRDLAMRICEHYVTVTQKLGIPYVFKASFDKANRSSIHSYRGPGLEEGMKIFQELKQTFGVKIITDVHEPSQAQPVADVVDVIQLPAFLARQTDLVEAMAKTGAVINVKKPQFVSPGQMGNIVDKFKEGGNEKVILCDRGANFGYDNLVVDMLGFSIMKKVSGNSPVIFDVTHALQCRDPFGAASGGRRAQVAELARAGMAVGLAGLFIEAHPDPEHAKCDGPSALPLAKLEPFLKQMKAIDDLVKGFEELDTSK,6.1,0.785329835010767,s^(-1),wildtype,SABIO, +train_WT_idx002466,train,kcat,esmc,5,WT,2466,1.1.1.n11,Arabidopsis thaliana,succinate semialdehyde,[Mn+2],MEKFLIIAGPCAIESESLVLRVAEKIRELQDKFRDVEFVFKSSFDKANRSSIHSFRGHGLDYGLKALRRVKEEFGLKTTTDIHESWQAEPVGEVVDIIQIPAFLCRQTDLLLAAAKTGKPVNVKKGQFLAPWDTKNVVEKLKFGGAKEIYLTERGTSFGYNNLVVDFRSLPIMKQYAKVIYDATHSVQLPGGLGDKSGGMREFIFPLLRAAVAVGCDGVFMETHPEPEKALSDSATQLPLGELDGIVEAILEIKQVAEKYYEKPANV,9.0,0.9542425094393249,s^(-1),wildtype,SABIO, +train_WT_idx002467,train,kcat,esmc,5,WT,2467,1.1.2.3,Saccharomyces cerevisiae,l-lactate,O=C[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MKTSNTKTPKPVLIAGPCVIESLENLRSIAIKLQPLANNERLDFYFKASFDKANRTSLESYRGPGLEKGLEMLQTIKDEFGYKILTDVHESYQASVAAKVADILQIPAFLCRQTDLIVEVSQTNAIVNIKKGQFMNPKDMQYSVLKALKTRDSSIQSPTYETALKNGVWLCERGSSFGYGNLVVDMRSLKIMREFAPVIFDATHSVQMPGGANGKSSGDSSFPPILPRAAAAVGIDGLFAETHIDPKNALSDGANMLKPDELEHLVTDMLKIQNLF,0.709,-0.1493537648169335,s^(-1),wildtype,SABIO, +train_WT_idx002469,train,kcat,esmc,5,WT,2469,1.1.2.3,Saccharomyces cerevisiae,l-lactate,[Mn+2],MASSSSFTYYCPPSSSPVWSEPLYSLRPEHARERLQDDSVETVTSIEQAKVEEKIQEVFSSYKFNHLVPRLVLQREKHFHYLKRGLRQLTDAYECLDASRPWLCYWILHSLELLDEPIPQIVATDVCQFLELCQSPDGGFGGGPGQYPHLAPTYAAVNALCIIGTEEAYNVINREKLLQYLYSLKQPDGSFLMHVGGEVDVRSAYCAASVASLTNIITPDLFEGTAEWIARCQNWEGGIGGVPGMEAHGGYTFCGLAALVILKKERSLNLKSLLQWVTSRQMRFEGGFQGRCNKLVDGCYSFWQAGLLPLLHRALHAQGDPALSMSHWMFHQQALQEYILMCCQCPAGGLLDKPGKSRDFYHTCYCLSGLSIAQHFGSGAMLHDVVMGVPENVLQPTHPVYNIGPDKVIQATTHFLQKPVPGFEECEDAVTSDPATD,0.017,-1.7695510786217261,s^(-1),wildtype,BRENDA, +train_WT_idx002470,train,kcat,esmc,5,WT,2470,1.1.2.3,Saccharomyces cerevisiae,l-lactate,[Mn+2],MAATEGVGESAPGGEPGQPEQPPPPPPPPPAQQPQEEEMAAEAGEAAASPMDDGFLSLDSPTYVLYRDRAEWADIDPVPQNDGPSPVVQIIYSEKFRDVYDYFRAVLQRDERSERAFKLTRDAIELNAANYTVWHFRRVLLRSLQKDLQEEMNYIIAIIEEQPKNYQVWHHRRVLVEWLKDPSQELEFIADILNQDAKNYHAWQHRQWVIQEFRLWDNELQYVDQLLKEDVRNNSVWNQRHFVISNTTGYSDRAVLEREVQYTLEMIKLVPHNESAWNYLKGILQDRGLSRYPNLLNQLLDLQPSHSSPYLIAFLVDIYEDMLENQCDNKEDILNKALELCEILAKEKDTIRKEYWRYIGRSLQSKHSRESDIPASV,0.017,-1.7695510786217261,s^(-1),wildtype,BRENDA, +train_WT_idx002471,train,kcat,esmc,5,WT,2471,1.1.2.3,Saccharomyces cerevisiae,hexacyanoferrate(iii),C=C(OP(=O)(O)O)C(=O)O,MRKIVINGGLPLQGEITISGAKNSVVALIPAIILADDVVTLDCVPDISDVASLVEIMELMGATVKRYDDVLEIDPRGVQNIPMPYGKINSLRASYYFYGSLLGRFGEATVGLPGGCDLGPRPIDLHLKAFEAMGATASYEGDNMKLSAKDTGLHGASIYMDTVSVGATINTMIAAVKANGRTIIENAAREPEIIDVATLLNNMGAHIRGAGTNIIIIDGVERLHGTRHQVIPDRIEAGTYISLAAAVGKGIRINNVLYEHLEGFVAKLEEMGVRMTVSEDSIFVEEQSNLKAINIKTAPYPGFATDLQQPLTPLLLRANGRGTIVDTIYEKRVNHVFELAKMDADISTTNGHILYTGGRDLRGASVKATDLRAGAALVIAGLMAEGKTEITNIEFILRGYSDIIEKLRNLGADIRLVED,0.78,-0.10790539730951958,s^(-1),wildtype,SABIO, +train_WT_idx002472,train,kcat,esmc,5,WT,2472,1.1.2.7,Methylophilus methylotrophus,ammonium sulfate,CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O,MDKIVIKGGNKLTGEVKVEGAKNAVLPILTASLLASDKPSKLVNVPALSDVETINNVLTTLNADVTYKKDENAVVVDATKTLNEEAPYEYVSKMRASILVMGPLLARLGHAIVALPGGCAIGSRPIEQHIKGFEALGAEIHLENGNIYANAKDGLKGTSIHLDFPSVGATQNIIMAASLAKGKTLIENAAKEPEIVDLANYINEMGGRITGAGTDTITINGVESLHGVEHAIIPDRIEAGTLLIAGAITRGDIFVRGAIKEHMASLVYKLEEMGVELDYQEDGIRVRAEGELQPVDIKTLPHPGFPTDMQSQMMALLLTANGHKVVTETVFENRFMHVAEFKRMNANINVEGRSAKLEGKSQLQGAQVKATDLRAAAALILAGLVADGKTSVTELTHLDRGYVDLHGKLKQLGADIERIND,1.13,0.05307844348341968,s^(-1),wildtype,SABIO, +train_WT_idx002474,train,kcat,esmc,5,WT,2474,1.1.2.7,Methylophilus methylotrophus,ammonium sulfate,C[S+](CCCN)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MDYGMYFFEHVTPYETLVRRMERVIASGKTPFQDYFLFESKGFGKVLILDKDVQSTERDEYIYHETLVHPAMLTHPEPKRVLIVGGGEGATLREVLKHPTVEKAVMVDIDGELVEVAKRHMPEWHQGAFDDPRAVLVIDDARAYLERTEERYDVVIIDLTDPVGEDNPARLLYTVEFYRLVKAHLNPGGVMGMQAGMILLTHHRVHPVVHRTVREAFRYVRSYKNHIPGFFLNFGFLLASDAFDPAAFSEGVIEARIRERNLALRHLTAPYLEAMFVLPKDLLEALEKETMVSTDQNPFYVTPEGEARQAPYKG,0.73,-0.1366771398795441,s^(-1),wildtype,SABIO, +train_WT_idx002479,train,kcat,esmc,5,WT,2479,1.1.2.7,Methylophilus methylotrophus,ammonium sulfate,Cc1ncc(COP(=O)(O)O)c(C=O)c1O,MAATTTTSSSSRIAYSRHNIPGLHSDSLNPKSISFSSNLHTFSLKSSGSRRQLYSRRTGAVVIMQSMDKVEVDISLSPRVNSVKPSKTVAITDQATALVQAGVPVIRLAAGEPDFDTPAPIVEAGINAIREGHTRYTPNAGTMELRSAISHKLKEENGLSYTPDQILVSNGAKQSIIQAVLAVCSPGDEVLIPAPYWVSYPEMARLADATPVILPTSISEDFLLDPKLLESKLTEKSRLLILCSPSNPTGSVYPRKLLEQIAEIVARHPRLLVISDEIYEHIIYAPATHTSFASLPGMWDRTLTVNGFSKAFAMTGWRLGYIAGPKHFIAACNKIQSQFTSGASSISQKAAVAALGLGYAGGELVATMVKSFRERRDYLVKSFGEIEGVKISEPRGAFYLFIDLSSYYGVEVDGFGSINNSESLCRYLLDKAQVALVPGDAFGDDTCIRISYAASLSTLQAAVERIKKALVTIKPPVPV,55.9,1.7474118078864234,s^(-1),wildtype,SABIO, +train_WT_idx002480,train,kcat,esmc,5,WT,2480,1.1.2.7,Methylophilus methylotrophus,phenazine ethosulfate,O=C(O)CCC(=O)C(=O)O,MASQSSVAVISSAAARGESFPDSKKPIGSVRFQQPLRLSFSYCKSGNMSSRICAMAKPNDAETLSSSVDMSLSPRVQSLKPSKTMVITDLAATLVQSGVPVIRLAAGEPDFDTPKVVAEAGINAIREGFTRYTLNAGITELREAICRKLKEENGLSYAPDQILVSNGAKQSLLQAVLAVCSPGDEVIIPAPYWVSYTEQARLADATPVVIPTKISNNFLLDPKDLESKLTEKSRLLILCSPSNPTGSVYPKSLLEEIARIIAKHPRLLVLSDEIYEHIIYAPATHTSFASLPDMYERTLTVNGFSKAFAMTGWRLGYLAGPKHIVAACSKLQGQVSSGASSIAQKAGVAALGLGKAGGETVAEMVKAYRERRDFLVKSLGDIKGVKISEPQGAFYLFIDFSAYYGSEAEGFGLINDSSSLALYFLDKFQVAMVPGDAFGDDSCIRISYATSLDVLQAAVEKIRKALEPLRATVSV,13.48,1.129689892199301,s^(-1),wildtype,SABIO, +train_WT_idx002481,train,kcat,esmc,5,WT,2481,1.1.2.7,Methylophilus methylotrophus,phenazine ethosulfate,O=C(O)CCC(=O)C(=O)O,MDSVFSNVARAPEDPILGVTVAYNNDPSPVKINLGVGAYRTEEGKPLVLDVVRKAEQQLVNDPSRVKEYIPIVGISDFNKLSAKLILGADSPAITESRVTTVQCLSGTGSLRVGAEFLKTHYHQSVIYIPKPTWGNHPKVFNLAGLSVEYFRYYDPATRGLDFKGLLEDLGAAPSGAIVLLHACAHNPTGVDPTSEQWEQIRQLMRSKSLLPFFDSAYQGFASGSLDTDAQSVRTFVADGGECLIAQSYAKNMGLYGERVGALSIVCKSADVASKVESQVKLVVRPMYSSPPIHGASIVATILKSSDMYNNWTIELKEMADRIKSMRQQLFEAIQARGTPGDWSHIIKQIGMFTFTGLNKEQVEFMTKEFHIYMTSDGRISMAGLSSKTVPHLADAMHAAVTRLG,217.0,2.3364597338485296,s^(-1),wildtype,SABIO, +train_WT_idx002483,train,kcat,esmc,5,WT,2483,1.1.2.7,Methylophilus methylotrophus,phenazine ethosulfate,O=C(O)CCC(=O)C(=O)O,MATEQTAITRATFDEVILPVYAPADFIPVKGKGSRVWDQQGKEYIDFAGGIAVTALGHCHPALVEALKSQGETLWHTSNVFTNEPALRLGRKLIDATFAERVLFMNSGTEANETAFKLARHYACVRHSPFKTKIIAFHNAFHGRSLFTVSVGGQPKYSDGFGPKPADIIHVPFNDLHAVKAVMDDHTCAVVVEPIQGEGGVQAATPEFLKGLRDLCDEHQALLVFDEVQCGMGRTGDLFAYMHYGVTPDILTSAKALGGGFPVSAMLTTQEIASAFHVGSHGSTYGGNPLACAVAGAAFDIINTPEVLQGIHTKRQQFVQHLQAIDEQFDIFSDIRGMGLLIGAELKPKYKGRARDFLYAGAEAGVMVLNAGADVMRFAPSLVVEEADIHEGMQRFAQAVGKVVA,0.82,-0.08618614761628333,s^(-1),wildtype,SABIO, +train_WT_idx002484,train,kcat,esmc,5,WT,2484,1.1.2.7,Methylophilus methylotrophus,methanol,N[C@@H](Cc1ccc(O)cc1)C(=O)O,MSSWDVSMSNHAGLVFNPIRTVSDNAKPSPSPKPIIKLSVGDPTLDKNLLTSAAQIKKLKEAIDSQECNGYFPTVGSPEAREAVATWWRNSFVHKEELKSTIVKDNVVLCSGGSHGILMAITAICDAGDYALVPQPGFPHYETVCKAYGIGMHFYNCRPENDWEADLDEIRRLKDDKTKLLIVTNPSNPCGSNFSRKHVEDIVRLAEELRLPLFSDEIYAGMVFKGKDPNATFTSVADFETTVPRVILGGTAKNLVVPGWRLGWLLYVDPHGNGPSFLEGLKRVGMLVCGPCTVVQAALGEALLNTPQEHLDQIVAKIEESAMYLYNHIGECIGLAPTMPRGAMYLMSRIDLEKYRDIKTDVEFFEKLLEEENVQVLPGTIFHAPGFTRLTTTRPVEVYREAVERIKAFCQRHAAV,47.4,1.675778341674085,s^(-1),wildtype,SABIO, +train_WT_idx002485,train,kcat,esmc,5,WT,2485,1.1.2.7,Methylophilus methylotrophus,methanol,CC(C)CC(=O)C(=O)O,MSSWDVSMSNHAGLVFNPIRTVSDNAKPSPSPKPIIKLSVGDPTLDKNLLTSAAQIKKLKEAIDSQECNGYFPTVGSPEAREAVATWWRNSFVHKEELKSTIVKDNVVLCSGGSHGILMAITAICDAGDYALVPQPGFPHYETVCKAYGIGMHFYNCRPENDWEADLDEIRRLKDDKTKLLIVTNPSNPCGSNFSRKHVEDIVRLAEELRLPLFSDEIYAGMVFKGKDPNATFTSVADFETTVPRVILGGTAKNLVVPGWRLGWLLYVDPHGNGPSFLEGLKRVGMLVCGPCTVVQAALGEALLNTPQEHLDQIVAKIEESAMYLYNHIGECIGLAPTMPRGAMYLMSRIDLEKYRDIKTDVEFFEKLLEEENVQVLPGTIFHAPGFTRLTTTRPVEVYREAVERIKAFCQRHAAV,20.4,1.3096301674258988,s^(-1),wildtype,SABIO, +train_WT_idx002486,train,kcat,esmc,5,WT,2486,1.1.2.7,Methylophilus methylotrophus,methanol,N=C(O)CC[C@H](N)C(=O)O,MCGIVGAIAQRDVAEILLEGLRRLEYRGYDSAGLAVVDAEGHMTRLRRLGKVQMLAQAAEEHPLHGGTGIAHTRWATHGEPSEVNAHPHVSEHIVVVHNGIIENHEPLREELKARGYTFVSETDTEVIAHLVNWELKQGGTLREAVLRAIPQLRGAYGTVIMDSRHPDTLLAARSGSPLVIGLGMGENFIASDQLALLPVTRRFIFLEEGDIAEITRRSVNIFDKTGAEVKRQDIESNLQYDAGDKGIYRHYMQKEIYEQPNAIKNTLTGRISHGQVDLSELGPNADELLSKVEHIQILACGTSYNSGMVSRYWFESLAGIPCDVEIASEFRYRKSAVRRNSLMITLSQSGETADTLAGLRLSKELGYLGSLAICNVPGSSLVRESDLALMTNAGTEIGVASTKAFTTQLTVLLMLVAKLSRLKGLDASIEHDIVHGLQALPSRIEQMLSQDKRIEALAEDFSDKHHALFLGRGDQYPIALEGALKLKEISYIHAEAYAAGELKHGPLALIDADMPVIVVAPNNELLEKLKSNIEEVRARGGQLYVFADQDAGFVSSDNMHIIEMPHVEEVIAPIFYTVPLQLLAYHVALIKGTDVDQPRNLAKSVTVE,17.183335,1.235107457023487,s^(-1),wildtype,SABIO, +train_WT_idx002489,train,kcat,esmc,5,WT,2489,1.1.2.7,Methylophilus methylotrophus,methanol,N[C@@H](CC(=O)O)C(=O)O,MSNNEFHQRRLSATPRGVGVMCNFFAQSAENATLKDVEGNEYIDFAAGIAVLNTGHRHPDLVAAVEQQLQQFTHTAYQIVPYESYVTLAEKINALAPVSGQAKTAFFTTGAEAVENAVKIARAHTGRPGVIAFSGGFHGRTYMTMALTGKVAPYKIGFGPFPGSVYHVPYPSDLHGISTQDSLDAIERLFKSDIEAKQVAAIIFEPVQGEGGFNVAPKELVAAIRRLCDEHGIVMIADEVQSGFARTGKLFAMDHYADKPDLMTMAKSLAGGMPLSGVVGNANIMDAPAPGGLGGTYAGNPLAVAAAHAVLNIIDKESLCERANQLGQRLKNTLIDAKESVPAIAAVRGLGSMIAVEFNDPQTGEPSAAIAQKIQQRALAQGLLLLTCGAYGNVIRFLYPLTIPDAQFDAAMKILQDALSD,0.016,-1.7958800173440752,s^(-1),wildtype,SABIO, +train_WT_idx002490,train,kcat,esmc,5,WT,2490,1.1.3.10,Phanerochaete chrysosporium,d-glucose,N[C@@H](CC(=O)O)C(=O)O,MNSNKELMQRRSQAIPRGVGQIHPIFADRAENCRVWDVEGREYLDFAGGIAVLNTGHLHPKVVAAVEAQLKKLSHTCFQVLAYEPYLELCEIMNQKVPGDFAKKTLLVTTGSEAVENAVKIARAATKRSGTIAFSGAYHGRTHYTLALTGKVNPYSAGMGLMPGHVYRALYPCPLHGISEDDAIASIHRIFKNDAAPEDIAAIVIEPVQGEGGFYASSPAFMQRLRALCDEHGIMLIADEVQSGAGRTGTLFAMEQMGVAPDLTTFAKSIAGGFPLAGVTGRAEVMDAVAPGGLGGTYAGNPIACVAALEVLKVFEQENLLQKANDLGQKLKDGLLAIAEKHPEIGDVRGLGAMIAIELFEDGDHNKPDAKLTAEIVARARDKGLILLSCGPYYNVLRILVPLTIEDAQIRQGLEIISQCFDEAKQ,0.016,-1.7958800173440752,s^(-1),wildtype,SABIO, +train_WT_idx002491,train,kcat,esmc,5,WT,2491,1.1.3.10,Phanerochaete chrysosporium,o2,O=C(O)CCC(=O)C(=O)O,MSNNEFHQRRLSATPRGVGVMCNFFAQSAENATLKDVEGNEYIDFAAGIAVLNTGHRHPDLVAAVEQQLQQFTHTAYQIVPYESYVTLAEKINALAPVSGQAKTAFFTTGAEAVENAVKIARAHTGRPGVIAFSGGFHGRTYMTMALTGKVAPYKIGFGPFPGSVYHVPYPSDLHGISTQDSLDAIERLFKSDIEAKQVAAIIFEPVQGEGGFNVAPKELVAAIRRLCDEHGIVMIADEVQSGFARTGKLFAMDHYADKPDLMTMAKSLAGGMPLSGVVGNANIMDAPAPGGLGGTYAGNPLAVAAAHAVLNIIDKESLCERANQLGQRLKNTLIDAKESVPAIAAVRGLGSMIAVEFNDPQTGEPSAAIAQKIQQRALAQGLLLLTCGAYGNVIRFLYPLTIPDAQFDAAMKILQDALSD,0.00846,-2.0726296369609765,s^(-1),wildtype,SABIO, +train_WT_idx002492,train,kcat,esmc,5,WT,2492,1.1.3.10,Phanerochaete chrysosporium,maltose,O=C(O)CCC(=O)C(=O)O,MNSNKELMQRRSQAIPRGVGQIHPIFADRAENCRVWDVEGREYLDFAGGIAVLNTGHLHPKVVAAVEAQLKKLSHTCFQVLAYEPYLELCEIMNQKVPGDFAKKTLLVTTGSEAVENAVKIARAATKRSGTIAFSGAYHGRTHYTLALTGKVNPYSAGMGLMPGHVYRALYPCPLHGISEDDAIASIHRIFKNDAAPEDIAAIVIEPVQGEGGFYASSPAFMQRLRALCDEHGIMLIADEVQSGAGRTGTLFAMEQMGVAPDLTTFAKSIAGGFPLAGVTGRAEVMDAVAPGGLGGTYAGNPIACVAALEVLKVFEQENLLQKANDLGQKLKDGLLAIAEKHPEIGDVRGLGAMIAIELFEDGDHNKPDAKLTAEIVARARDKGLILLSCGPYYNVLRILVPLTIEDAQIRQGLEIISQCFDEAKQ,0.00846,-2.0726296369609765,s^(-1),wildtype,SABIO, +train_WT_idx002493,train,kcat,esmc,5,WT,2493,1.1.3.10,Trametes ochracea,d-glucose,C[C@H](N)C(=O)O,MIRASKRALSVEYAIRDVVLPARELEKKGIKVIRLNIGDPVKFDFQPPEHMKEAYCKAIKEGHNYYGDSEGLPELRKAIVEREKRKNGVDITPDDVRVTAAVTEALQLIFGALLDPGDEILVPGPSYPPYTGLVKFYGGKPVEYRTIEEEDWQPDIDDIRKKITDRTKAIAVINPNNPTGALYDKKTLEEILNIAGEYEIPVISDEIYDLMTYEGEHISPGSLTKDVPVIVMNGLSKVYFATGWRLGYMYFVDPENKLSEVREAIDRLARIRLCPNTPAQFAAIAGLTGPMDYLKEYMKKLKERRDYIYKRLNEIPGISTTKPQGAFYIFPKIEVGPWKNDKEFVLDVLHNAHVLFVHGSGFGEYGAGHFRAVFLPPIEILEEAMDRFEKFMKERLKE,186.0,2.2695129442179165,s^(-1),wildtype,SABIO, +train_WT_idx002494,train,kcat,esmc,5,WT,2494,1.1.3.10,Trametes ochracea,d-glucose,N[C@@H](CCC(=O)O)C(=O)O,MIRASKRALSVEYAIRDVVLPARELEKKGIKVIRLNIGDPVKFDFQPPEHMKEAYCKAIKEGHNYYGDSEGLPELRKAIVEREKRKNGVDITPDDVRVTAAVTEALQLIFGALLDPGDEILVPGPSYPPYTGLVKFYGGKPVEYRTIEEEDWQPDIDDIRKKITDRTKAIAVINPNNPTGALYDKKTLEEILNIAGEYEIPVISDEIYDLMTYEGEHISPGSLTKDVPVIVMNGLSKVYFATGWRLGYMYFVDPENKLSEVREAIDRLARIRLCPNTPAQFAAIAGLTGPMDYLKEYMKKLKERRDYIYKRLNEIPGISTTKPQGAFYIFPKIEVGPWKNDKEFVLDVLHNAHVLFVHGSGFGEYGAGHFRAVFLPPIEILEEAMDRFEKFMKERLKE,142.0,2.1522883443830567,s^(-1),wildtype,SABIO, +train_WT_idx002496,train,kcat,esmc,5,WT,2496,1.1.3.10,Trametes ochracea,d-glucose,C[C@H](N)C(=O)O,MSSWDVSMSNHAGLVFNPIRTVSDNAKPSPSPKPIIKLSVGDPTLDKNLLTSAAQIKKLKEAIDSQECNGYFPTVGSPEAREAVATWWRNSFVHKEELKSTIVKDNVVLCSGGSHGILMAITAICDAGDYALVPQPGFPHYETVCKAYGIGMHFYNCRPENDWEADLDEIRRLKDDKTKLLIVTNPSNPCGSNFSRKHVEDIVRLAEELRLPLFSDEIYAGMVFKGKDPNATFTSVADFETTVPRVILGGTAKNLVVPGWRLGWLLYVDPHGNGPSFLEGLKRVGMLVCGPCTVVQAALGEALLNTPQEHLDQIVAKIEESAMYLYNHIGECIGLAPTMPRGAMYLMSRIDLEKYRDIKTDVEFFEKLLEEENVQVLPGTIFHAPGFTRLTTTRPVEVYREAVERIKAFCQRHAAV,22.35,1.3492775274679554,s^(-1),wildtype,BRENDA, +train_WT_idx002498,train,kcat,esmc,5,WT,2498,1.1.3.10,Trametes ochracea,d-xylose,N[C@@H](CCC(=O)O)C(=O)O,MVSLMFFSSASPLCSSPSKIPKASLDFEMKKLGGSTKLVRNVNLEKLKNNYLFPEINRRELEHIEKHPNVQLISLGTGDTTEPIPEQITSHMSNFAHGLSTVEGYRGYGLEQGNKTLRKAIAETFYRDLHVKSNEVFVSDGAQSDISRLQLLLGSNVTIAVQDPTFPAYIDSSVIIGQTGHFHEKTKKYQNVVYMPCGPNNSFFPDLAMTPRTDVIFFCSPNNPTGYVASRKQLHQLVDFAKTNGSIIIFDSAYAAFIEDGSPRSIYEIPGAREVAIEVSSFSKFAGFTGVRLGWSIIPDELLYSNGFPIINDFHRIVTTSFNGASNIAQAGGLACLSSGGLKEIRSVNNYYKENRKILMDTLVSLGLKVYGGVNAPYLWVHFKGSKSWDVFNEILENTHIITVPGSGFGPGGEEYLRISGFGRRDHIVEASKRLQNFFNTRTKHFTYLSSTSNTN,5.8,0.7634279935629373,s^(-1),wildtype,SABIO, +train_WT_idx002499,train,kcat,esmc,5,WT,2499,1.1.3.10,Trametes ochracea,d-xylose,O=C(O)CCC(=O)C(=O)O,MGYTLWNDQIVKDEEVKIDKEDRGYQFGDGVYEVVKVYNGEMFTVNEHIDRLYASAEKIRITIPYTKDKFHQLLHELVEKNELNTGHIYFQVTRGTSPRAHQFPENTVKPVIIGYTKENPRPLENLEKGVKATFVEDIRWLRCDIKSLNLLGAVLAKQEAHEKGCYEAILHRNNTVTEGSSSNVFGIKDGILYTHPANNMILKGITRDVVIACANEINMPVKEIPFTTHEALKMDELFVTSTTSEITPVIEIDGKLIRDGKVGEWTRKLQKQFETKIPKPLHI,129.0,2.110589710299249,s^(-1),wildtype,SABIO, +train_WT_idx002500,train,kcat,esmc,5,WT,2500,1.1.3.10,Trametes ochracea,"d-glucono-1,5-lactone",CC(=O)C(=O)[O-],MMRYPEHADPVITLTAGPVNAYPEVLRGLGRTVLYDYDPAFQLLYEKVVDKAQKAMRLSNKPVILHGEPVLGLEAAAASLISPDDVVLNLASGVYGKGFGYWAKRYSPHLLEIEVPYNEAIDPQAVADMLKAHPEITVVSVCHHDTPSGTINPIDAIGALVSAHGAYLIVDAVSSFGGMKTHPEDCKADIYVTGPNKCLGAPPGLTMMGVSERAWAKMKANPLAPRASMLSIVDWENAWSRDKPFPFTPSVSEINGLDVALDLYLNEGPEAVWARHALTAKAMRAGVTAMGLSVWAASDSIASPTTTAVRTPDGVDEKALRQAARARYGVVFSSGRGETLGKLTRIGHMGPTAQPIYAIAALTALGGAMNAAGRKLAIGKGIEAALAVIDADA,29.0,1.462397997898956,s^(-1),wildtype,SABIO, +train_WT_idx002501,train,kcat,esmc,5,WT,2501,1.1.3.10,Trametes ochracea,d-allose,C[C@H](N)C(=O)O,MMRYPEHADPVITLTAGPVNAYPEVLRGLGRTVLYDYDPAFQLLYEKVVDKAQKAMRLSNKPVILHGEPVLGLEAAAASLISPDDVVLNLASGVYGKGFGYWAKRYSPHLLEIEVPYNEAIDPQAVADMLKAHPEITVVSVCHHDTPSGTINPIDAIGALVSAHGAYLIVDAVSSFGGMKTHPEDCKADIYVTGPNKCLGAPPGLTMMGVSERAWAKMKANPLAPRASMLSIVDWENAWSRDKPFPFTPSVSEINGLDVALDLYLNEGPEAVWARHALTAKAMRAGVTAMGLSVWAASDSIASPTTTAVRTPDGVDEKALRQAARARYGVVFSSGRGETLGKLTRIGHMGPTAQPIYAIAALTALGGAMNAAGRKLAIGKGIEAALAVIDADA,41.0,1.6127838567197355,s^(-1),wildtype,SABIO, +train_WT_idx002502,train,kcat,esmc,5,WT,2502,1.1.3.10,Trametes ochracea,d-mannoheptose,Cc1ncc(CO)c(CN)c1O,MMRYPEHADPVITLTAGPVNAYPEVLRGLGRTVLYDYDPAFQLLYEKVVDKAQKAMRLSNKPVILHGEPVLGLEAAAASLISPDDVVLNLASGVYGKGFGYWAKRYSPHLLEIEVPYNEAIDPQAVADMLKAHPEITVVSVCHHDTPSGTINPIDAIGALVSAHGAYLIVDAVSSFGGMKTHPEDCKADIYVTGPNKCLGAPPGLTMMGVSERAWAKMKANPLAPRASMLSIVDWENAWSRDKPFPFTPSVSEINGLDVALDLYLNEGPEAVWARHALTAKAMRAGVTAMGLSVWAASDSIASPTTTAVRTPDGVDEKALRQAARARYGVVFSSGRGETLGKLTRIGHMGPTAQPIYAIAALTALGGAMNAAGRKLAIGKGIEAALAVIDADA,18.0,1.255272505103306,s^(-1),wildtype,SABIO, +train_WT_idx002503,train,kcat,esmc,5,WT,2503,1.1.3.10,Trametes ochracea,o2,N[C@@H](CCC(=O)O)C(=O)O,MEKPIFVTQPNLPPLEEFIPYLEIIWQNKQFTNNGPMHQKLEKKLCEFLGVEYISLFNNGTIALITAVQALGVKGEVITTPYSFVATAHSLVLNGLKPVFVDIDPKTLNIDPRRIEEAITPETQAIMPVHCYGNPCDTQAIADIAQKYNLKVIYDAAHAFGVEDDDGSVLRHGDLSVLSFHATKVFSTFEGGAIVCNSKEMKEKIDRLKNFGYIDETNINIIGSNGKMSEVNAAFGLLQLEHMDTFLRGRMNADMFYRQKLKDITGISIVIPSGQKISNFSYFPILVESDFPLSRDELFNYLKNQNIFARRYFYPVIPDFQAYLNVGEVCDVKNAREIASKVLCLPMHAELSSDILEYIVSTIREIK,0.74,-0.13076828026902382,s^(-1),wildtype,SABIO, +train_WT_idx002504,train,kcat,esmc,5,WT,2504,1.1.3.10,Trametes ochracea,o2,NCCCC[C@H](N)C(=O)O,MVSLMFFSSASPLCSSPSKIPKASLDFEMKKLGGSTKLVRNVNLEKLKNNYLFPEINRRELEHIEKHPNVQLISLGTGDTTEPIPEQITSHMSNFAHGLSTVEGYRGYGLEQGNKTLRKAIAETFYRDLHVKSNEVFVSDGAQSDISRLQLLLGSNVTIAVQDPTFPAYIDSSVIIGQTGHFHEKTKKYQNVVYMPCGPNNSFFPDLAMTPRTDVIFFCSPNNPTGYVASRKQLHQLVDFAKTNGSIIIFDSAYAAFIEDGSPRSIYEIPGAREVAIEVSSFSKFAGFTGVRLGWSIIPDELLYSNGFPIINDFHRIVTTSFNGASNIAQAGGLACLSSGGLKEIRSVNNYYKENRKILMDTLVSLGLKVYGGVNAPYLWVHFKGSKSWDVFNEILENTHIITVPGSGFGPGGEEYLRISGFGRRDHIVEASKRLQNFFNTRTKHFTYLSSTSNTN,4.42,0.6454222693490919,s^(-1),wildtype,SABIO, +train_WT_idx002505,train,kcat,esmc,5,WT,2505,1.1.3.10,Trametes ochracea,"1,4-benzoquinone",O=C(O)CCC(=O)C(=O)O,MSSTHQLVSSMISSSSSTFLAPSNFNLRTRNACLPMAKRVNTCKCVATPQEKIEYKTKVSRNSNMSKLQAGYLFPEIARRRSAHLLKYPDAQVISLGIGDTTEPIPEVITSAMAKKAHELSTIEGYSGYGAEQGAKPLRAAIAKTFYGGLGIGDDDVFVSDGAKCDISRLQVMFGSNVTIAVQDPSYPAYVDSSVIMGQTGQFNTDVQKYGNIEYMRCTPENGFFPDLSTVGRTDIIFFCSPNNPTGAAATREQLTQLVEFAKKNGSIIVYDSAYAMYMSDDNPRSIFEIPGAEEVAMETASFSKYAGFTGVRLGWTVIPKKLLYSDGFPVAKDFNRIICTCFNGASNISQAGALACLTPEGLEAMHKVIGFYKENTNIIIDTFTSLGYDVYGGKNAPYVWVHFPNQSSWDVFAEILEKTHVVTTPGSGFGPGGEGFVRVSAFGHRENILEACRRFKQLYK,2.83,0.4517864355242902,s^(-1),wildtype,SABIO, +train_WT_idx002506,train,kcat,esmc,5,WT,2506,1.1.3.10,Trametes ochracea,"1,4-benzoquinone",N[C@@H](CCCC(=O)O)C(=O)O,MNYARFITAASAARNPSPIRTMTDILSRGPKSMISLAGGLPNPNMFPFKTAVITVENGKTIQFGEEMMKRALQYSPSAGIPELLSWLKQLQIKLHNPPTIHYPPSQGQMDLCVTSGSQQGLCKVFEMIINPGDNVLLDEPAYSGTLQSLHPLGCNIINVASDESGIVPDSLRDILSRWKPEDAKNPQKNTPKFLYTVPNGNNPTGNSLTSERKKEIYELARKYDFLIIEDDPYYFLQFNKFRVPTFLSMDVDGRVIRADSFSKIISSGLRIGFLTGPKPLIERVILHIQVSTLHPSTFNQLMISQLLHEWGEEGFMAHVDRVIDFYSNQKDAILAAADKWLTGLAEWHVPAAGMFLWIKVKGINDVKELIEEKAVKMGVLMLPGNAFYVDSSAPSPYLRASFSSASPEQMDVAFQVLAQLIKESL,2.99,0.4756711883244297,s^(-1),wildtype,SABIO, +train_WT_idx002507,train,kcat,esmc,5,WT,2507,1.1.3.10,Trametes ochracea,"1,4-benzoquinone",CSCC[C@H](N)C(=O)O,MNYARFITAASAARNPSPIRTMTDILSRGPKSMISLAGGLPNPNMFPFKTAVITVENGKTIQFGEEMMKRALQYSPSAGIPELLSWLKQLQIKLHNPPTIHYPPSQGQMDLCVTSGSQQGLCKVFEMIINPGDNVLLDEPAYSGTLQSLHPLGCNIINVASDESGIVPDSLRDILSRWKPEDAKNPQKNTPKFLYTVPNGNNPTGNSLTSERKKEIYELARKYDFLIIEDDPYYFLQFNKFRVPTFLSMDVDGRVIRADSFSKIISSGLRIGFLTGPKPLIERVILHIQVSTLHPSTFNQLMISQLLHEWGEEGFMAHVDRVIDFYSNQKDAILAAADKWLTGLAEWHVPAAGMFLWIKVKGINDVKELIEEKAVKMGVLMLPGNAFYVDSSAPSPYLRASFSSASPEQMDVAFQVLAQLIKESL,3.44,0.5365584425715301,s^(-1),wildtype,BRENDA, +train_WT_idx002510,train,kcat,esmc,5,WT,2510,1.1.3.10,Trametes ochracea,"2,6-dichloroindophenol",CC(C)C[C@H](N)C(=O)O,MKPLSWSEAFGKGAGRIQASTIRELLKLTQRPGILSFAGGLPAPELFPKEEAAEAAARILREKGEVALQYSPTEGYAPLRAFVAEWIGVRPEEVLITTGSQQALDLVGKVFLDEGSPVLLEAPSYMGAIQAFRLQGPRFLTVPAGEEGPDLDALEEVLKRERPRFLYLIPSFQNPTGGLTPLPARKRLLQMVMERGLVVVEDDAYRELYFGEARLPSLFELAREAGYPGVIYLGSFSKVLSPGLRVAFAVAHPEALQKLVQAKQGADLHTPMLNQMLVHELLKEGFSERLERVRRVYREKAQAMLHALDREVPKEVRYTRPKGGMFVWMELPKGLSAEGLFRRALEENVAFVPGGPFFANGGGENTLRLSYATLDREGIAEGVRRLGRALKGLLALV,5.1,0.7075701760979364,s^(-1),wildtype,SABIO, +train_WT_idx002512,train,kcat,esmc,5,WT,2512,1.1.3.15,Homo sapiens,glycolate,CC(C)C(=O)C(=O)O,MAAAALGQIWARKLLSVPWLLCGPRRYASSSFKAADLQLEMTQKPHKKPGPGEPLVFGKTFTDHMLMVEWNDKGWGQPRIQPFQNLTLHPASSSLHYSLQLFEGMKAFKGKDQQVRLFRPWLNMDRMLRSAMRLCLPSFDKLELLECIRRLIEVDKDWVPDAAGTSLYVRPVLIGNEPSLGVSQPTRALLFVILCPVGAYFPGGSVTPVSLLADPAFIRAWVGGVGNYKLGGNYGPTVLVQQEALKRGCEQVLWLYGPDHQLTEVGTMNIFVYWTHEDGVLELVTPPLNGVILPGVVRQSLLDMAQTWGEFRVVERTITMKQLLRALEEGRVREVFGSGTACQVCPVHRILYKDRNLHIPTMENGPELILRFQKELKEIQYGIRAHEWMFPV,230.0,2.361727836017593,s^(-1),wildtype,SABIO, +train_WT_idx002513,train,kcat,esmc,5,WT,2513,1.1.3.15,Homo sapiens,glycolate,CC(C)[C@H](N)C(=O)O,MAAAALGQIWARKLLSVPWLLCGPRRYASSSFKAADLQLEMTQKPHKKPGPGEPLVFGKTFTDHMLMVEWNDKGWGQPRIQPFQNLTLHPASSSLHYSLQLFEGMKAFKGKDQQVRLFRPWLNMDRMLRSAMRLCLPSFDKLELLECIRRLIEVDKDWVPDAAGTSLYVRPVLIGNEPSLGVSQPTRALLFVILCPVGAYFPGGSVTPVSLLADPAFIRAWVGGVGNYKLGGNYGPTVLVQQEALKRGCEQVLWLYGPDHQLTEVGTMNIFVYWTHEDGVLELVTPPLNGVILPGVVRQSLLDMAQTWGEFRVVERTITMKQLLRALEEGRVREVFGSGTACQVCPVHRILYKDRNLHIPTMENGPELILRFQKELKEIQYGIRAHEWMFPV,231.5,2.364550995353972,s^(-1),wildtype,SABIO, +train_WT_idx002514,train,kcat,esmc,5,WT,2514,1.1.3.15,Homo sapiens,glycolate,N[C@@H](CO)C(=O)O,MDYMYGPGRHHLFVPGPVNIPEPVIRAMNRNNEDYRSPAIPALTKTLLEDVKKIFKTTSGTPFLFPTTGTGAWESALTNTLSPGDRIVSFLIGQFSLLWIDQQKRLNFNVDVVESDWGQGANLQVLASKLSQDENHTIKAICIVHNETATGVTNDISAVRTLLDHYKHPALLLVDGVSSICALDFRMDEWGVDVALTGSQKALSLPTGLGIVCASPKALEATKTSKSLKVFFDWNDYLKFYKLGTYWPYTPSIQLLYGLRAALDLIFEEGLENIIARHARLGKATRLAVEAWGLKNCTQKEEWISNTVTAVMVPPHIDGSEIVRRAWQRYNLSLGLGLNKVAGKVFRIGHLGNVNELQLLGCLAGVEMILKDVGYPVVMGSGVAAASTYLQHHIPLIPSRI,6.4,0.8061799739838872,s^(-1),wildtype,SABIO, +train_WT_idx002515,train,kcat,esmc,5,WT,2515,1.1.3.15,Homo sapiens,glycolate,C[C@H](N)C(=O)O,MDYMYGPGRHHLFVPGPVNIPEPVIRAMNRNNEDYRSPAIPALTKTLLEDVKKIFKTTSGTPFLFPTTGTGAWESALTNTLSPGDRIVSFLIGQFSLLWIDQQKRLNFNVDVVESDWGQGANLQVLASKLSQDENHTIKAICIVHNETATGVTNDISAVRTLLDHYKHPALLLVDGVSSICALDFRMDEWGVDVALTGSQKALSLPTGLGIVCASPKALEATKTSKSLKVFFDWNDYLKFYKLGTYWPYTPSIQLLYGLRAALDLIFEEGLENIIARHARLGKATRLAVEAWGLKNCTQKEEWISNTVTAVMVPPHIDGSEIVRRAWQRYNLSLGLGLNKVAGKVFRIGHLGNVNELQLLGCLAGVEMILKDVGYPVVMGSGVAAASTYLQHHIPLIPSRI,2.86,0.456366033129043,s^(-1),wildtype,SABIO, +train_WT_idx002517,train,kcat,esmc,5,WT,2517,1.1.3.15,Homo sapiens,glycolate,O=C(O)C(=O)Cc1ccc([O-])cc1,MDSYVIQTDVDDSLSSVLDVHVNIGGRNSVQGRKKGRKARWDVRPSDMSNKTFNPIRAIVDNMKVQPNPNKTVISLSIGDPTVFGNLPTDPEVTQAMKDALDSGKYNGYAPSIGYLSSREEVASYYHCHEAPLEAKDVILTSGCSQAIELCLAVLANPGQNILIPRPGFSLYRTLAESMGIEVKLYNLLPEKSWEIDLKQLESLIDEKTACLVVNNPSNPCGSVFSKRHLQKILAVAERQCVPILADEIYGDMVFSDCKYEPLANLSTNVPILSCGGLAKRWLVPGWRLGWILIHDRRDIFGNEIRDGLVKLSQRILGPCTIVQGALKSILQRTPQEFYHDTLSFLKSNADLCYGALAAIPGLQPVRPSGAMYLMVGIEMEHFPEFENDVEFTERLIAEQAVHCLPATCFEYPNFFRVVITVPEVMMLEACSRIQEFCEQHYHCAEGSQEECDK,165.0,2.2174839442139063,s^(-1),wildtype,BRENDA, +train_WT_idx002518,train,kcat,esmc,5,WT,2518,1.1.3.15,Homo sapiens,glycolate,O=C(O)C(=O)COP(=O)(O)O,MAQIFNFSSGPAMLPAEVLKQAQQELRDWNGLGTSVMEVSHRGKEFIQVAEEAEKDFRDLLNVPSNYKVLFCHGGGRGQFAAVPLNILGDKTTADYVDAGYWAASAIKEAKKYCTPNVFDAKVTVDGLRAVKPMREWQLSDNAAYMHYCPNETIDGIAIDETPDFGADVVVAADFSSTILSRPIDVSRYGVIYAGAQKNIGPAGLTIVIVREDLLGKANIACPSILDYSILNDNGSMFNTPPTFAWYLSGLVFKWLKANGGVAEMDKINQQKAELLYGVIDNSDFYRNDVAKANRSRMNVPFQLADSALDKLFLEESFAAGLHALKGHRVVGGMRASIYNAMPLEGVKALTDFMVEFERRHG,1.75,0.24303804868629444,s^(-1),wildtype,BRENDA, +train_WT_idx002519,train,kcat,esmc,5,WT,2519,1.1.3.15,Homo sapiens,glycolate,C[C@H](N)C(=O)O,MIYDFTTKISRKNLGSLKWDLMYSQNPEVGNEVVPLSVADMEFKNPPELIEGLKKYLDETVLGYTGPTEEYKKTVKKWMKDRHQWDIETDWIINTAGVVPAVFNAVREFTKPGDGVIIITPVYYPFFMAIKNQERKIIECELLEKDGYYTIDFEKLEKLSKDKNNKALLFCSPHNPVGRVWKKDELQKIKDIVLKSDLMLWSDEIHFDLIMPGYEHTVFQSIDEQLADKTITFTAPSKTFNIAGMGMSNIIIKNPDIRERFTKSRDITSGMPFTTLGYKACEICYKECGKWLDGCIKVIDKNQRIVKDFFEVNHPEIKAPLIEGTYLQWIDFRALKMDHKAMEEFMIHKAQIFFDEGYIFGDGGIGFERINLAAPSSVIQESLERLNKALKDLKNRHLK,0.525225,-0.2796546102603084,s^(-1),wildtype,BRENDA, +train_WT_idx002520,train,kcat,esmc,5,WT,2520,1.1.3.15,Homo sapiens,glyoxylate,C[C@@H](N)C(=O)O,MIYDFTTKISRKNLGSLKWDLMYSQNPEVGNEVVPLSVADMEFKNPPELIEGLKKYLDETVLGYTGPTEEYKKTVKKWMKDRHQWDIETDWIINTAGVVPAVFNAVREFTKPGDGVIIITPVYYPFFMAIKNQERKIIECELLEKDGYYTIDFEKLEKLSKDKNNKALLFCSPHNPVGRVWKKDELQKIKDIVLKSDLMLWSDEIHFDLIMPGYEHTVFQSIDEQLADKTITFTAPSKTFNIAGMGMSNIIIKNPDIRERFTKSRDITSGMPFTTLGYKACEICYKECGKWLDGCIKVIDKNQRIVKDFFEVNHPEIKAPLIEGTYLQWIDFRALKMDHKAMEEFMIHKAQIFFDEGYIFGDGGIGFERINLAAPSSVIQESLERLNKALKDLKNRHLK,0.70005,-0.15487094005916288,s^(-1),wildtype,SABIO, +train_WT_idx002522,train,kcat,esmc,5,WT,2522,1.1.3.15,Homo sapiens,glyoxylate,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MTTDDLAFDQRHIWHPYTSMTSPLPVYPVVSAEGCELILSDGRRLVDGMSSWWAAIHGYNHPQLNAAMKSQIDAMSHVMFGGITHAPAIELCRKLVAMTPQPLECVFLADSGSVAVEVAMKMALQYWQAKGEARQRFLTFRNGYHGDTFGAMSVCDPDNSMHSLWKGYLPENLFAPAPQSRMDGEWDERDMVGFARLMAAHRHEIAAVIIEPIVQGAGGMRMYHPEWLKRIRKICDREGILLIADEIATGFGRTGKLFACEHAEIAPDILCLGKALTGGTMTLSATLTTREVAETISNGEAGCFMHGPTFMGNPLACAAANASLAILESGDWQQQVADIEVQLREQLAPARDAEMVADVRVLGAIGVVETTHPVNMAALQKFFVEQGVWIRPFGKLIYLMPPYIILPQQLQRLTAAVNRAVQDETFFCQ,0.0145,-1.8386319977650252,s^(-1),wildtype,BRENDA, +train_WT_idx002523,train,kcat,esmc,5,WT,2523,1.1.3.15,Homo sapiens,glyoxylate,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MAAATGGLTPEQIIAVDGAHLWHPYSSIGREAVSPVVAVAAHGAWLTLIRDGQPIEVLDAMSSWWTAIHGHGHPALDQALTTQLRVMNHVMFGGLTHEPAARLAKLLVDITPAGLDTVFFSDSGSVSVEVAAKMALQYWRGRGLPGKRRLMTWRGGYHGDTFLAMSICDPHGGMHSLWTDVLAAQVFAPQVPRDYDPAYSAAFEAQLAQHAGELAAVVVEPVVQGAGGMRFHDPRYLHDLRDICRRYEVLLIFDEIATGFGRTGALFAADHAGVSPDIMCVGKALTGGYLSLAATLCTADVAHTISAGAAGALMHGPTFMANPLACAVSVASVELLLGQDWRTRITELAAGLTAGLDTARALPAVTDVRVCGAIGVIECDRPVDLAVATPAALDRGVWLRPFRNLVYAMPPYICTPAEITQITSAMVEVARLVGSLP,0.012,-1.9208187539523751,s^(-1),wildtype,BRENDA, +train_WT_idx002524,train,kcat,esmc,5,WT,2524,1.1.3.15,Homo sapiens,o2,Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H](N)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O,MAAATGGLTPEQIIAVDGAHLWHPYSSIGREAVSPVVAVAAHGAWLTLIRDGQPIEVLDAMSSWWTAIHGHGHPALDQALTTQLRVMNHVMFGGLTHEPAARLAKLLVDITPAGLDTVFFSDSGSVSVEVAAKMALQYWRGRGLPGKRRLMTWRGGYHGDTFLAMSICDPHGGMHSLWTDVLAAQVFAPQVPRDYDPAYSAAFEAQLAQHAGELAAVVVEPVVQGAGGMRFHDPRYLHDLRDICRRYEVLLIFDEIATGFGRTGALFAADHAGVSPDIMCVGKALTGGYLSLAATLCTADVAHTISAGAAGALMHGPTFMANPLACAVSVASVELLLGQDWRTRITELAAGLTAGLDTARALPAVTDVRVCGAIGVIECDRPVDLAVATPAALDRGVWLRPFRNLVYAMPPYICTPAEITQITSAMVEVARLVGSLP,0.009,-2.0457574905606752,s^(-1),wildtype,SABIO, +train_WT_idx002525,train,kcat,esmc,5,WT,2525,1.1.3.15,Homo sapiens,o2,Nc1ccccc1C(=O)C[C@H](N)C(=O)O,MMFLRNHNSVGGAIRTAVVLQDLQFIVSNKSSALTGAVSSVHRQQIRTMSSTSNETMHNKFDLPKRYQGSTKSVWVEYIQLAAQYKPLNLGQGFPDYHAPKYALDALAAAANSPDPLANQYTRGFGHPRLVQALSKLYSQLVDRTINPMTEVLVTVGAYEALYATIQGHVDEGDEVIIIEPFFDCYEPMVKAAGGIPRFIPLKPNKTGGTISSADWVLDNNELEALFNEKTKMIIINTPHNPLGKVMDRAELEVVANLCKKWNVLCVSDEVYEHMVFEPFEHIRICTLPGMWERTITIGSAGKTFSLTGWKIGWAYGPEALLKNLQMVHQNCVYTCATPIQEAIAVGFETELKRLKSPECYFNSISGELMAKRDYMASFLAEVGMNPTVPQGGYFMVADWSSLDSKVDLTQETDARKDYRFTKWMTKSVGLQGIPPSAFYSEPNKHLGEDFVRYCFFKKDENLQKAAEILRKWKGSS,87.4333335,1.9416770366985494,s^(-1),wildtype,SABIO, +train_WT_idx002526,train,kcat,esmc,5,WT,2526,1.1.3.15,Escherichia coli,(s)-2-hydroxyglutarate,CCC(=O)C(=O)O,MMFLRNHNSVGGAIRTAVVLQDLQFIVSNKSSALTGAVSSVHRQQIRTMSSTSNETMHNKFDLPKRYQGSTKSVWVEYIQLAAQYKPLNLGQGFPDYHAPKYALDALAAAANSPDPLANQYTRGFGHPRLVQALSKLYSQLVDRTINPMTEVLVTVGAYEALYATIQGHVDEGDEVIIIEPFFDCYEPMVKAAGGIPRFIPLKPNKTGGTISSADWVLDNNELEALFNEKTKMIIINTPHNPLGKVMDRAELEVVANLCKKWNVLCVSDEVYEHMVFEPFEHIRICTLPGMWERTITIGSAGKTFSLTGWKIGWAYGPEALLKNLQMVHQNCVYTCATPIQEAIAVGFETELKRLKSPECYFNSISGELMAKRDYMASFLAEVGMNPTVPQGGYFMVADWSSLDSKVDLTQETDARKDYRFTKWMTKSVGLQGIPPSAFYSEPNKHLGEDFVRYCFFKKDENLQKAAEILRKWKGSS,9.35,0.9708116108725178,s^(-1),wildtype,SABIO, +train_WT_idx002527,train,kcat,esmc,5,WT,2527,1.1.3.15,Homo sapiens,2-hydroxyoctanoate,Cc1ncc(COP(=O)(O)O)c(C=O)c1O,MNYARFITAASAARNPSPIRTMTDILSRGPKSMISLAGGLPNPNMFPFKTAVITVENGKTIQFGEEMMKRALQYSPSAGIPELLSWLKQLQIKLHNPPTIHYPPSQGQMDLCVTSGSQQGLCKVFEMIINPGDNVLLDEPAYSGTLQSLHPLGCNIINVASDESGIVPDSLRDILSRWKPEDAKNPQKNTPKFLYTVPNGNNPTGNSLTSERKKEIYELARKYDFLIIEDDPYYFLQFNKFRVPTFLSMDVDGRVIRADSFSKIISSGLRIGFLTGPKPLIERVILHIQVSTLHPSTFNQLMISQLLHEWGEEGFMAHVDRVIDFYSNQKDAILAAADKWLTGLAEWHVPAAGMFLWIKVKGINDVKELIEEKAVKMGVLMLPGNAFYVDSSAPSPYLRASFSSASPEQMDVAFQVLAQLIKESL,9.755,0.989227273730537,s^(-1),wildtype,SABIO, +train_WT_idx002528,train,kcat,esmc,5,WT,2528,1.1.3.21,Mycoplasma pneumoniae,o2,NCCCC(=O)O,MNYARFITAASAARNPSPIRTMTDILSRGPKSMISLAGGLPNPNMFPFKTAVITVENGKTIQFGEEMMKRALQYSPSAGIPELLSWLKQLQIKLHNPPTIHYPPSQGQMDLCVTSGSQQGLCKVFEMIINPGDNVLLDEPAYSGTLQSLHPLGCNIINVASDESGIVPDSLRDILSRWKPEDAKNPQKNTPKFLYTVPNGNNPTGNSLTSERKKEIYELARKYDFLIIEDDPYYFLQFNKFRVPTFLSMDVDGRVIRADSFSKIISSGLRIGFLTGPKPLIERVILHIQVSTLHPSTFNQLMISQLLHEWGEEGFMAHVDRVIDFYSNQKDAILAAADKWLTGLAEWHVPAAGMFLWIKVKGINDVKELIEEKAVKMGVLMLPGNAFYVDSSAPSPYLRASFSSASPEQMDVAFQVLAQLIKESL,2.62,0.41830129131974547,s^(-1),wildtype,SABIO, +train_WT_idx002529,train,kcat,esmc,5,WT,2529,1.1.3.21,Mycoplasma pneumoniae,sn-glycerol 3-phosphate,O=C(O)CCC(=O)C(=O)O,MNYARFITAASAARNPSPIRTMTDILSRGPKSMISLAGGLPNPNMFPFKTAVITVENGKTIQFGEEMMKRALQYSPSAGIPELLSWLKQLQIKLHNPPTIHYPPSQGQMDLCVTSGSQQGLCKVFEMIINPGDNVLLDEPAYSGTLQSLHPLGCNIINVASDESGIVPDSLRDILSRWKPEDAKNPQKNTPKFLYTVPNGNNPTGNSLTSERKKEIYELARKYDFLIIEDDPYYFLQFNKFRVPTFLSMDVDGRVIRADSFSKIISSGLRIGFLTGPKPLIERVILHIQVSTLHPSTFNQLMISQLLHEWGEEGFMAHVDRVIDFYSNQKDAILAAADKWLTGLAEWHVPAAGMFLWIKVKGINDVKELIEEKAVKMGVLMLPGNAFYVDSSAPSPYLRASFSSASPEQMDVAFQVLAQLIKESL,7.669166499999999,0.8847481665408268,s^(-1),wildtype,SABIO, +train_WT_idx002530,train,kcat,esmc,5,WT,2530,1.1.3.38,Penicillium simplicissimum,creosol,CCCCC(=O)C(=O)[O-],MNYARFITAASAARNPSPIRTMTDILSRGPKSMISLAGGLPNPNMFPFKTAVITVENGKTIQFGEEMMKRALQYSPSAGIPELLSWLKQLQIKLHNPPTIHYPPSQGQMDLCVTSGSQQGLCKVFEMIINPGDNVLLDEPAYSGTLQSLHPLGCNIINVASDESGIVPDSLRDILSRWKPEDAKNPQKNTPKFLYTVPNGNNPTGNSLTSERKKEIYELARKYDFLIIEDDPYYFLQFNKFRVPTFLSMDVDGRVIRADSFSKIISSGLRIGFLTGPKPLIERVILHIQVSTLHPSTFNQLMISQLLHEWGEEGFMAHVDRVIDFYSNQKDAILAAADKWLTGLAEWHVPAAGMFLWIKVKGINDVKELIEEKAVKMGVLMLPGNAFYVDSSAPSPYLRASFSSASPEQMDVAFQVLAQLIKESL,4.829166499999999,0.6838721792633966,s^(-1),wildtype,SABIO, +train_WT_idx002531,train,kcat,esmc,5,WT,2531,1.1.3.38,Penicillium simplicissimum,eugenol,O=C(O)C(=O)Cc1ccccc1,MNYARFITAASAARNPSPIRTMTDILSRGPKSMISLAGGLPNPNMFPFKTAVITVENGKTIQFGEEMMKRALQYSPSAGIPELLSWLKQLQIKLHNPPTIHYPPSQGQMDLCVTSGSQQGLCKVFEMIINPGDNVLLDEPAYSGTLQSLHPLGCNIINVASDESGIVPDSLRDILSRWKPEDAKNPQKNTPKFLYTVPNGNNPTGNSLTSERKKEIYELARKYDFLIIEDDPYYFLQFNKFRVPTFLSMDVDGRVIRADSFSKIISSGLRIGFLTGPKPLIERVILHIQVSTLHPSTFNQLMISQLLHEWGEEGFMAHVDRVIDFYSNQKDAILAAADKWLTGLAEWHVPAAGMFLWIKVKGINDVKELIEEKAVKMGVLMLPGNAFYVDSSAPSPYLRASFSSASPEQMDVAFQVLAQLIKESL,4.4316665,0.6465670706149227,s^(-1),wildtype,SABIO, +train_WT_idx002532,train,kcat,esmc,5,WT,2532,1.1.3.38,Penicillium simplicissimum,4-(methoxymethyl)phenol,Nc1ccccc1C(=O)C[C@H](N)C(=O)O,MNYARFITAASAARNPSPIRTMTDILSRGPKSMISLAGGLPNPNMFPFKTAVITVENGKTIQFGEEMMKRALQYSPSAGIPELLSWLKQLQIKLHNPPTIHYPPSQGQMDLCVTSGSQQGLCKVFEMIINPGDNVLLDEPAYSGTLQSLHPLGCNIINVASDESGIVPDSLRDILSRWKPEDAKNPQKNTPKFLYTVPNGNNPTGNSLTSERKKEIYELARKYDFLIIEDDPYYFLQFNKFRVPTFLSMDVDGRVIRADSFSKIISSGLRIGFLTGPKPLIERVILHIQVSTLHPSTFNQLMISQLLHEWGEEGFMAHVDRVIDFYSNQKDAILAAADKWLTGLAEWHVPAAGMFLWIKVKGINDVKELIEEKAVKMGVLMLPGNAFYVDSSAPSPYLRASFSSASPEQMDVAFQVLAQLIKESL,6.7,0.8260748027008264,s^(-1),wildtype,SABIO, +train_WT_idx002533,train,kcat,esmc,5,WT,2533,1.1.3.4,Penicillium amagasakiense,beta-d-glucose,O=C(O)C(=O)Cc1c[nH]c2ccccc12,MNYARFITAASAARNPSPIRTMTDILSRGPKSMISLAGGLPNPNMFPFKTAVITVENGKTIQFGEEMMKRALQYSPSAGIPELLSWLKQLQIKLHNPPTIHYPPSQGQMDLCVTSGSQQGLCKVFEMIINPGDNVLLDEPAYSGTLQSLHPLGCNIINVASDESGIVPDSLRDILSRWKPEDAKNPQKNTPKFLYTVPNGNNPTGNSLTSERKKEIYELARKYDFLIIEDDPYYFLQFNKFRVPTFLSMDVDGRVIRADSFSKIISSGLRIGFLTGPKPLIERVILHIQVSTLHPSTFNQLMISQLLHEWGEEGFMAHVDRVIDFYSNQKDAILAAADKWLTGLAEWHVPAAGMFLWIKVKGINDVKELIEEKAVKMGVLMLPGNAFYVDSSAPSPYLRASFSSASPEQMDVAFQVLAQLIKESL,1.485,0.1717264536532312,s^(-1),wildtype,SABIO, +train_WT_idx002534,train,kcat,esmc,5,WT,2534,1.1.3.4,Penicillium amagasakiense,beta-d-glucose,CCCC(=O)C(=O)[O-],MNYARFITAASAARNPSPIRTMTDILSRGPKSMISLAGGLPNPNMFPFKTAVITVENGKTIQFGEEMMKRALQYSPSAGIPELLSWLKQLQIKLHNPPTIHYPPSQGQMDLCVTSGSQQGLCKVFEMIINPGDNVLLDEPAYSGTLQSLHPLGCNIINVASDESGIVPDSLRDILSRWKPEDAKNPQKNTPKFLYTVPNGNNPTGNSLTSERKKEIYELARKYDFLIIEDDPYYFLQFNKFRVPTFLSMDVDGRVIRADSFSKIISSGLRIGFLTGPKPLIERVILHIQVSTLHPSTFNQLMISQLLHEWGEEGFMAHVDRVIDFYSNQKDAILAAADKWLTGLAEWHVPAAGMFLWIKVKGINDVKELIEEKAVKMGVLMLPGNAFYVDSSAPSPYLRASFSSASPEQMDVAFQVLAQLIKESL,2.655,0.42406452541748785,s^(-1),wildtype,SABIO, +train_WT_idx002536,train,kcat,esmc,5,WT,2536,1.1.3.4,Penicillium amagasakiense,beta-d-glucose,O=C(O)C(=O)Cc1ccc(O)cc1,MNYARFITAASAARNPSPIRTMTDILSRGPKSMISLAGGLPNPNMFPFKTAVITVENGKTIQFGEEMMKRALQYSPSAGIPELLSWLKQLQIKLHNPPTIHYPPSQGQMDLCVTSGSQQGLCKVFEMIINPGDNVLLDEPAYSGTLQSLHPLGCNIINVASDESGIVPDSLRDILSRWKPEDAKNPQKNTPKFLYTVPNGNNPTGNSLTSERKKEIYELARKYDFLIIEDDPYYFLQFNKFRVPTFLSMDVDGRVIRADSFSKIISSGLRIGFLTGPKPLIERVILHIQVSTLHPSTFNQLMISQLLHEWGEEGFMAHVDRVIDFYSNQKDAILAAADKWLTGLAEWHVPAAGMFLWIKVKGINDVKELIEEKAVKMGVLMLPGNAFYVDSSAPSPYLRASFSSASPEQMDVAFQVLAQLIKESL,0.39166665,-0.407083406592524,s^(-1),wildtype,SABIO, +train_WT_idx002537,train,kcat,esmc,5,WT,2537,1.1.3.4,Penicillium amagasakiense,beta-d-glucose,O=C(O)CCCC(=O)C(=O)O,MNYARFITAASAARNPSPIRTMTDILSRGPKSMISLAGGLPNPNMFPFKTAVITVENGKTIQFGEEMMKRALQYSPSAGIPELLSWLKQLQIKLHNPPTIHYPPSQGQMDLCVTSGSQQGLCKVFEMIINPGDNVLLDEPAYSGTLQSLHPLGCNIINVASDESGIVPDSLRDILSRWKPEDAKNPQKNTPKFLYTVPNGNNPTGNSLTSERKKEIYELARKYDFLIIEDDPYYFLQFNKFRVPTFLSMDVDGRVIRADSFSKIISSGLRIGFLTGPKPLIERVILHIQVSTLHPSTFNQLMISQLLHEWGEEGFMAHVDRVIDFYSNQKDAILAAADKWLTGLAEWHVPAAGMFLWIKVKGINDVKELIEEKAVKMGVLMLPGNAFYVDSSAPSPYLRASFSSASPEQMDVAFQVLAQLIKESL,4.8391665,0.6847705650280796,s^(-1),wildtype,SABIO, +train_WT_idx002538,train,kcat,esmc,5,WT,2538,1.1.3.4,Penicillium amagasakiense,beta-d-glucose,CCC(C)C(=O)C(=O)[O-],MNYARFITAASAARNPSPIRTMTDILSRGPKSMISLAGGLPNPNMFPFKTAVITVENGKTIQFGEEMMKRALQYSPSAGIPELLSWLKQLQIKLHNPPTIHYPPSQGQMDLCVTSGSQQGLCKVFEMIINPGDNVLLDEPAYSGTLQSLHPLGCNIINVASDESGIVPDSLRDILSRWKPEDAKNPQKNTPKFLYTVPNGNNPTGNSLTSERKKEIYELARKYDFLIIEDDPYYFLQFNKFRVPTFLSMDVDGRVIRADSFSKIISSGLRIGFLTGPKPLIERVILHIQVSTLHPSTFNQLMISQLLHEWGEEGFMAHVDRVIDFYSNQKDAILAAADKWLTGLAEWHVPAAGMFLWIKVKGINDVKELIEEKAVKMGVLMLPGNAFYVDSSAPSPYLRASFSSASPEQMDVAFQVLAQLIKESL,0.92,-0.036212172654444715,s^(-1),wildtype,SABIO, +train_WT_idx002539,train,kcat,esmc,5,WT,2539,1.1.3.4,Penicillium amagasakiense,beta-d-glucose,CC(=O)C(=O)[O-],MNYARFITAASAARNPSPIRTMTDILSRGPKSMISLAGGLPNPNMFPFKTAVITVENGKTIQFGEEMMKRALQYSPSAGIPELLSWLKQLQIKLHNPPTIHYPPSQGQMDLCVTSGSQQGLCKVFEMIINPGDNVLLDEPAYSGTLQSLHPLGCNIINVASDESGIVPDSLRDILSRWKPEDAKNPQKNTPKFLYTVPNGNNPTGNSLTSERKKEIYELARKYDFLIIEDDPYYFLQFNKFRVPTFLSMDVDGRVIRADSFSKIISSGLRIGFLTGPKPLIERVILHIQVSTLHPSTFNQLMISQLLHEWGEEGFMAHVDRVIDFYSNQKDAILAAADKWLTGLAEWHVPAAGMFLWIKVKGINDVKELIEEKAVKMGVLMLPGNAFYVDSSAPSPYLRASFSSASPEQMDVAFQVLAQLIKESL,0.36166665,-0.4416915365486852,s^(-1),wildtype,SABIO, +train_WT_idx002541,train,kcat,esmc,5,WT,2541,1.1.3.4,Penicillium amagasakiense,beta-d-glucose,C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O,MILLIDNYDSFTWNLYQYFCELGADVLVKRNDALTLADIDALKPQKIVISPGPCTPDEAGISLDVIRHYAGRLPILGVCLGHQAMAQAFGGKVVRAAKVMHGKTSPITHNGEGVFRGLANPLTVTRYHSLVVEPDSLPACFDVTAWSETREIMGIRHRQWDLEGVQFHPESILSEQGHQLLANFLHR,0.53,-0.27572413039921095,s^(-1),wildtype,SABIO, +train_WT_idx002542,train,kcat,esmc,5,WT,2542,1.1.3.4,Penicillium amagasakiense,beta-d-glucose,C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O,MKTLSPAVITLLWRQDAAEFYFSRLSHLPWAMLLHSGYADHPYSRFDIVVAEPICTLTTFGKETVVSESEKRTTTTDDPLQVLQQVLDRADIRPTHNEDLPFQGGALGLFGYDLGRRFESLPEIAEQDIVLPDMAVGIYDWALIVDHQRHTVSLLSHNDVNARRAWLESQQFSPQEDFTLTSDWQSNMTREQYGEKFRQVQEYLHSGDCYQVNLAQRFHATYSGDEWQAFLQLNQANRAPFSAFLRLEQGAILSLSPERFILCDNSEIQTRPIKGTLPRLPDPQEDSKQAVKLANSAKDRAENLMIVDLMRNDIGRVAVAGSVKVPELFVVEPFPAVHHLVSTITAQLPEQLHASDLLRAAFPGGSITGAPKVRAMEIIDELEPQRRNAWCGSIGYLSFCGNMDTSITIRTLTAINGQIFCSAGGGIVADSQEEAEYQETFDKVNRILKQLEK,0.305,-0.5157001606532141,s^(-1),wildtype,SABIO, +train_WT_idx002543,train,kcat,esmc,5,WT,2543,1.1.3.4,Penicillium amagasakiense,beta-d-glucose,N,MKTLSPAVITLLWRQDAAEFYFSRLSHLPWAMLLHSGYADHPYSRFDIVVAEPICTLTTFGKETVVSESEKRTTTTDDPLQVLQQVLDRADIRPTHNEDLPFQGGALGLFGYDLGRRFESLPEIAEQDIVLPDMAVGIYDWALIVDHQRHTVSLLSHNDVNARRAWLESQQFSPQEDFTLTSDWQSNMTREQYGEKFRQVQEYLHSGDCYQVNLAQRFHATYSGDEWQAFLQLNQANRAPFSAFLRLEQGAILSLSPERFILCDNSEIQTRPIKGTLPRLPDPQEDSKQAVKLANSAKDRAENLMIVDLMRNDIGRVAVAGSVKVPELFVVEPFPAVHHLVSTITAQLPEQLHASDLLRAAFPGGSITGAPKVRAMEIIDELEPQRRNAWCGSIGYLSFCGNMDTSITIRTLTAINGQIFCSAGGGIVADSQEEAEYQETFDKVNRILKQLEK,0.032,-1.494850021680094,s^(-1),wildtype,SABIO, +train_WT_idx002544,train,kcat,esmc,5,WT,2544,1.1.3.4,Penicillium amagasakiense,beta-d-glucose,N=C(O)CC[C@H](N)C(=O)O,MILLIDNYDSFTWNLYQYFCELGADVLVKRNDALTLADIDALKPQKIVISPGPCTPDEAGISLDVIRHYAGRLPILGVCLGHQAMAQAFGGKVVRAAKVMHGKTSPITHNGEGVFRGLANPLTVTRYHSLVVEPDSLPACFDVTAWSETREIMGIRHRQWDLEGVQFHPESILSEQGHQLLANFLHR,0.000114,-3.9430951486635273,s^(-1),wildtype,SABIO, +train_WT_idx002547,train,kcat,esmc,5,WT,2547,1.1.3.4,Aspergillus niger,beta-d-glucose,C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O,MILMIDNYDSFTYNLVQYLGELGEELVVKRNDSITIDEIEELSPDFLMISPGPCSPDEAGISLEAIKHFAGKIPIFGVCLGHQSIAQVFGGDVVRAERLMHGKTSDIEHDGKTIFEGLKNPLVATRYHSLIVKPETLPSCFTVTAQTKEGEIMAIRHNDLPIEGVQFHPESIMTSFGKEMLRNFIETYRKEVIA,0.005,-2.3010299956639813,s^(-1),wildtype,SABIO, +train_WT_idx002548,train,kcat,esmc,5,WT,2548,1.1.3.4,Aspergillus niger,beta-d-glucose,N,MAQRRPAGKKIPFQKDSFLQQFEKLAQSRKHHVLLESARGGRYSIAGLDPIATVKGKDGITTIKHGDEMLFKEGDPLRAFHSWFKTLETETNHEFPDFQGGAIGFLSYDYARYIENFKMLSLDDLETPDIYFLVFDDIAVYDHQEESLWLITHVNGSDQETADVKLSELEQMWLTELPAVTSREMKPETAGSFAAPFTEDGFSQAVEKIKQYIASGDVFQVNLSIRQSQSLSVHPYQIYKTLREVNPSPYMAYLETPDFQIICGSPELLVSKKGKLLETRPIAGTRSRGKTNEEDEALANELIHNEKERAEHVMLVDLERNDLGRVSRYGSVRVNEFMAIEKYSHVMHIVSNVQGELQDGYDAVDIIHAVFPGGTITGAPKVRTMEIIEELEPTRRGLYTGSIGWFGYNHDLQFNIVIRTIYATGGQAFMQSGAGVVIDSVPKHEYKESFKKAFAMQRALELSEEETKIR,0.004,-2.3979400086720375,s^(-1),wildtype,BRENDA, +train_WT_idx002549,train,kcat,esmc,5,WT,2549,1.1.3.4,Aspergillus niger,beta-d-glucose,N,MILMIDNYDSFTYNLVQYLGELGEELVVKRNDSITIDEIEELSPDFLMISPGPCSPDEAGISLEAIKHFAGKIPIFGVCLGHQSIAQVFGGDVVRAERLMHGKTSDIEHDGKTIFEGLKNPLVATRYHSLIVKPETLPSCFTVTAQTKEGEIMAIRHNDLPIEGVQFHPESIMTSFGKEMLRNFIETYRKEVIA,0.004,-2.3979400086720375,s^(-1),wildtype,BRENDA, +train_WT_idx002550,train,kcat,esmc,5,WT,2550,1.1.3.4,Aspergillus niger,beta-d-glucose,N=C(O)CC[C@H](N)C(=O)O,MNMNFSFCSTSSELSYPSENVLRFSVASRLFSPKWKKSFISLPCRSKTTRKVLASSRYVPGKLEDLSVVKKSLPRREPVEKLGFVRTLLIDNYDSYTFNIYQALSTINGVPPVVIRNDEWTWEEAYHYLYEDVAFDNIVISPGPGSPMCPADIGICLRLLLECRDIPILGVCLGHQALGYVHGAHVVHAPEPVHGRLSGIEHDGNILFSDIPSGRNSDFKVVRYHSLIIDKESLPKELVPIAWTIYDDTGSFSEKNSCVPVNNTGSPLGNGSVIPVSEKLENRSHWPSSHVNGKQDRHILMGIMHSSFPHYGLQFHPESIATTYGSQLFKNFKDITVNYWSRCKSTSLRRRNINDTANMQVPDATQLLKELSRTRCTGNGSSYFGNPKSLFSAKTNGVDVFDMVDSSYPKPHTKLLRLKWKKHERLAHKVGGVRNIFMELFGKNRGNDTFWLDTSSSDKARGRFSFMGGKGGSLWKQLTFSLSDQSEVTSKHAGHLLIEDSQSSTEKQFLEEGFLDFLRKELSSISYDEKDFEELPFDFCGGYVGCIGYDIKVECGMPINRHKSNAPDACFFFADNVVAIDHQLDDVYILSLYEEGTAETSFLNDTEEKLISLMGLSTRKLEDQTLPVIDSSQSKTSFVPDKSREQYINDVQSCMKYIKDGESYELCLTTQNRRKIGNADPLGLYLHLRERNPAPYAAFLNFSNANLSLCSSSPERFLKLDRNGMLEAKPIKGTIARGSTPEEDEFLKLQLKLSEKNQAENLMIVDLLRNDLGRVCEPGSVHVPNLMDVESYTTVHTMVSTIRGLKKTDISPVECVRAAFPGGSMTGAPKLRSVEILDSLENCSRGLYSGSIGYFSYNGTFDLNIVIRTVIIHEDEASIGAGGAIVALSSPEDEFEEMILKTRAPANAVMEFCSDQRRQ,0.15,-0.8239087409443188,s^(-1),wildtype,BRENDA, +train_WT_idx002553,train,kcat,esmc,5,WT,2553,1.1.3.7,Pleurotus eryngii,benzyl alcohol,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSARLNNLLQHIAVKDKDSDTMRHLKQRMALASLANQFTVGKDHLKQLMLYMVHQMIEGLEGRESTLRMLPSYVYKTDPSKATGVFYALDLGGTNFRVLRVTCKEGRVADRVDAKFVIPQQALQGTAEDLFGFIAQSVKKMMEQKAPEDLNRTVPLGFTFSFPTEQKGVDHGFLIKWTKGFSTRGVEGKDVVELLQKALKRMEVKVKVVALCNDTVGTLITNYFFDPDTQVGVIIGTGSNACYFEDAYAVTKEPSVAARGTTQTPINMECGNFDSKYKFVLPVTAYDEAMDAVTPNRNFQTQEKMVSGMYLGEISRRMIAHLAELHCLPSALASKMAKPWSFETKFMGMISADRMPGLQFTRQVFQELFQVDVTDVADLHVIRDVCCLVRGRAAQISAMFCSAPLVKTRKEGRATVAIDGSVFEKTPSFRRLLQQNMNAILGPGCDVTTALARDGSGIGAAFISALVVNDK,706.20835,2.8489328482277654,s^(-1),wildtype,SABIO, +train_WT_idx002554,train,kcat,esmc,5,WT,2554,1.1.3.7,Pleurotus eryngii,benzyl alcohol,O=P([O-])([O-])OP(=O)([O-])[O-],MSARLNNLLQHIAVKDKDSDTMRHLKQRMALASLANQFTVGKDHLKQLMLYMVHQMIEGLEGRESTLRMLPSYVYKTDPSKATGVFYALDLGGTNFRVLRVTCKEGRVADRVDAKFVIPQQALQGTAEDLFGFIAQSVKKMMEQKAPEDLNRTVPLGFTFSFPTEQKGVDHGFLIKWTKGFSTRGVEGKDVVELLQKALKRMEVKVKVVALCNDTVGTLITNYFFDPDTQVGVIIGTGSNACYFEDAYAVTKEPSVAARGTTQTPINMECGNFDSKYKFVLPVTAYDEAMDAVTPNRNFQTQEKMVSGMYLGEISRRMIAHLAELHCLPSALASKMAKPWSFETKFMGMISADRMPGLQFTRQVFQELFQVDVTDVADLHVIRDVCCLVRGRAAQISAMFCSAPLVKTRKEGRATVAIDGSVFEKTPSFRRLLQQNMNAILGPGCDVTTALARDGSGIGAAFISALVVNDK,276.4167,2.4415642778438147,s^(-1),wildtype,BRENDA, +train_WT_idx002556,train,kcat,esmc,5,WT,2556,1.1.3.7,Pleurotus eryngii,p-chlorobenzyl alcohol,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MQEIIDQFAIDKEKLEIIVQRMSEELTNGLQDKPSTLKMLPSYAPIPTGKEVGTFMGIDVGGTNLRVLLLEIPEPGVRGELKSVECIMPKTSTTVDQFFGFIAQKIKEFVENNNLKEKEIKAGLTFSFAVEQIAIDKGIQQSWSKGWDVKESIGKDIVEIFHNQLAKINVNNIRIVAFINDTVGTFANLAYDDASCGMGLIFGTGTNGCYIEKTSNFAASKLKSVCKEDYMIVNTEWGALDIPELGYNKFDKMIDDVSINKGEHYFEKMISGIYMGWLARLAIRELIEKKVIFERYADAEVFSGSPDDTDCDHSKKYTSRNTGIVEDTTPELILVDEMLKSLGVNDSTLEERKMLKAITEAVVKRAAYLAAAATVCLYRKMVPYMKERTTAGVDGSVFEKSVPFKRFYLEALDLLQPVEKVTCQLSKDGSGLGAVIVAAAVACKQ,237.0,2.374748346010104,s^(-1),wildtype,SABIO, +train_WT_idx002557,train,kcat,esmc,5,WT,2557,1.1.3.7,Pleurotus eryngii,3-chlorobenzyl alcohol,OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O,MQEIIDQFAIDKEKMEIIVSKLLEEMENGLQDKPSTLQMLPTYAPIPTGKEVGTFMGIDVGGTNLRVLLLEIPEPGVRGELKSVECIMPKTSTTVDQFFGFIAQKIKEFVENNNLKEKEIKAGLTFSFAVEQIAIDKGIQQSWSKGWDVKESIGKDIVEIFHNQLAKINVNNIRIVAFINDTVGTFANLAYDDASCGMGLIFGTGTNGCYIEKTSNFAASKLKSVYKEDYMIVNTEWGGLQFPELGLNRFDDMINDVSVNKDQQRYEKMISGIYMGWLARLAIRELIEKKVIFERYADAEVFSNSPDDTQFNDKKKYSSRHTEIVEDTSPELSRVDTILKSLGVNDSTLEERKILKAITEAVVKRAAYLSAAATVALYRKMVPYMKERTTAGIDGTVYEKSVPFKRFYLEAIRLLQPKENFTCQLSKDGSGLGAVIVAAAVACKH,180.0,2.255272505103306,s^(-1),wildtype,SABIO, +train_WT_idx002558,train,kcat,esmc,5,WT,2558,1.1.3.7,Pleurotus eryngii,3-methoxybenzyl alcohol,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKKATVAAVVVGTAAAVAVAALIMRHRMGKSSKWARARAILKEFEEKCATPDGKLKQVADAMTVEMHAGLASEGGSKLKMLISYVDNLPTGDEGGVFYALDLGGTNFRVLRVQLGGKDGGIIHQEFAEASIPPNLMVGTSEALFDYIAAELAKFVAEEGEEFHPPPGRQRELGFTFSFPIMQTSINSGTLIRWTKGFSIDDTVGKDVVAELTKAMQKREIDMRVSALVNDTVGTLAGGRFTNKDVSIAVILGTGTNAAYVERAQAIPKWHGPLPKSGEMVINMEWGNFRSSHLPLTEYDHAMDTDSLNPGEQIFEKICSGMYLGEILRRVLLRMAEEAGIFGEEVPPKLKNSFILRTPEMSAMHHDTSSDLRVVGDKLKDILEISNTSLKTRRLVVELCNIVATRGARLAAAGILGIIKKMGKDTPRESGPEKIVVAMDGGLYEHYTEYSKCLENTLVELLGKEMATSIVFKHANDGSGIGAALLAASNSVYVEDK,5.01,0.6998377258672457,s^(-1),wildtype,SABIO, +train_WT_idx002559,train,kcat,esmc,5,WT,2559,1.1.3.7,Pleurotus eryngii,4-methoxybenzyl alcohol,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MKKATVAAVVVGTAAAVAVAALIMRHRMGKSSKWARARAILKEFEEKCATPDGKLKQVADAMTVEMHAGLASEGGSKLKMLISYVDNLPTGDEGGVFYALDLGGTNFRVLRVQLGGKDGGIIHQEFAEASIPPNLMVGTSEALFDYIAAELAKFVAEEGEEFHPPPGRQRELGFTFSFPIMQTSINSGTLIRWTKGFSIDDTVGKDVVAELTKAMQKREIDMRVSALVNDTVGTLAGGRFTNKDVSIAVILGTGTNAAYVERAQAIPKWHGPLPKSGEMVINMEWGNFRSSHLPLTEYDHAMDTDSLNPGEQIFEKICSGMYLGEILRRVLLRMAEEAGIFGEEVPPKLKNSFILRTPEMSAMHHDTSSDLRVVGDKLKDILEISNTSLKTRRLVVELCNIVATRGARLAAAGILGIIKKMGKDTPRESGPEKIVVAMDGGLYEHYTEYSKCLENTLVELLGKEMATSIVFKHANDGSGIGAALLAASNSVYVEDK,3.5,0.5440680443502757,s^(-1),wildtype,SABIO, +train_WT_idx002560,train,kcat,esmc,5,WT,2560,1.1.3.7,Pleurotus eryngii,4-methoxybenzyl alcohol,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKKATVAAVVVGTAAAVAVAALIMRHRMGKSSKWARARAILKEFEEKCATPDGKLKQVADAMTVEMHAGLASEGGSKLKMLISYVDNLPTGDEGGVFYALDLGGTNFRVLRVQLGGKDGGIIHQEFAEASIPPNLMVGTSEALFDYIAAELAKFVAEEGEEFHPPPGRQRELGFTFSFPIMQTSINSGTLIRWTKGFSIDDTVGKDVVAELTKAMQKREIDMRVSALVNDTVGTLAGGRFTNKDVSIAVILGTGTNAAYVERAQAIPKWHGPLPKSGEMVINMEWGNFRSSHLPLTEYDHAMDTDSLNPGEQIFEKICSGMYLGEILRRVLLRMAEEAGIFGEEVPPKLKNSFILRTPEMSAMHHDTSSDLRVVGDKLKDILEISNTSLKTRRLVVELCNIVATRGARLAAAGILGIIKKMGKDTPRESGPEKIVVAMDGGLYEHYTEYSKCLENTLVELLGKEMATSIVFKHANDGSGIGAALLAASNSVYVEDK,3.02,0.48000694295715063,s^(-1),wildtype,BRENDA, +train_WT_idx002561,train,kcat,esmc,5,WT,2561,1.1.3.7,Pleurotus eryngii,isovanillyl alcohol,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSRRLNNILEHISIQGNDGETVRAVKRDVAMAALTNQFTMSVESMRQIMTYLLYEMVEGLEGRESTVRMLPSYVYKADPKRATGVFYALDLGGTNFRVLRVACKEGAVVDSSTSAFKIPKYALEGNATDLFDFIASNVKKTMETRAPEDLNRTVPLGFTFSFPVEQTKVNRGVLIRWTKGFSTKGVQGNDVIALLQAAFGRVSLKVNVVALCNDTVGTLISHYFKDPEVQVGVIIGTGSNACYFETASAVTKDPAVAARGSALTPINMESGNFDSKYRFVLPTTKFDLDIDDASLNKGQQALEKMISGMYLGEIARRVIVHLSSINCLPAALQTALGNRGSFESRFAGMISADRMPGLQFTRSTIQKVCGVDVQSIEDLRIIRDVCRLVRGRAAQLSASFCCAPLVKTQTQGRATIAIDGSVFEKIPSFRRVLQDNINRILGPECDVRAVLAKDGSGIGAAFISAMVVNDK,483.3333,2.6842467175639677,s^(-1),wildtype,SABIO, +train_WT_idx002562,train,kcat,esmc,5,WT,2562,1.1.3.7,Pleurotus eryngii,"2,4-hexadien-1-ol",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MQEIIDQFAIDKEKMEIIVSKLLEEMENGLQDKPSTLQMLPTYAPIPTGKEVGTFMGIDVGGTNLRVLLLEIPEPGVRGELKSVECIMPKTSTTVDQFFGFIAQKIKEFVENNNLKEKEIKAGLTFSFAVEQIAIDKGIQQSWSKGWDVKESIGKDIVEIFHNQLAKINVNNIRIVAFINDTVGTFANLAYDDASCGMGLIFGTGTNGCYIEKTSNFAASKLKSVYKEDYMIVNTEWGGLQFPELGLNRFDDMINDVSVNKDQQRYEKMISGIYMGWLARLAIRELIEKKVIFERYADAEVFSNSPDDTQFNDKKKYSSRHTEIVEDTSPELSRVDTILKSLGVNDSTLEERKILKAITEAVVKRAAYLSAAATVALYRKMVPYMKERTTAGIDGTVYEKSVPFKRFYLEAIRLLQPKENFTCQLSKDGSGLGAVIVAAAVACKH,279.0,2.4456042032735974,s^(-1),wildtype,SABIO, +train_WT_idx002563,train,kcat,esmc,5,WT,2563,1.1.3.7,Pleurotus eryngii,"2,4-hexadien-1-ol",O=P(O)(O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MQEIIDQFAIDKEKMEIIVSKLLEEMENGLQDKPSTLQMLPTYAPIPTGKEVGTFMGIDVGGTNLRVLLLEIPEPGVRGELKSVECIMPKTSTTVDQFFGFIAQKIKEFVENNNLKEKEIKAGLTFSFAVEQIAIDKGIQQSWSKGWDVKESIGKDIVEIFHNQLAKINVNNIRIVAFINDTVGTFANLAYDDASCGMGLIFGTGTNGCYIEKTSNFAASKLKSVYKEDYMIVNTEWGGLQFPELGLNRFDDMINDVSVNKDQQRYEKMISGIYMGWLARLAIRELIEKKVIFERYADAEVFSNSPDDTQFNDKKKYSSRHTEIVEDTSPELSRVDTILKSLGVNDSTLEERKILKAITEAVVKRAAYLSAAATVALYRKMVPYMKERTTAGIDGTVYEKSVPFKRFYLEAIRLLQPKENFTCQLSKDGSGLGAVIVAAAVACKH,186.0,2.2695129442179165,s^(-1),wildtype,SABIO, +train_WT_idx002565,train,kcat,esmc,5,WT,2565,1.1.3.7,Pleurotus eryngii,"2,4-hexadien-1-ol",OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,DSEEMRYITQRLALASLATQFTMSPEKMKQLTMYMIHEMVEGLEGRPSTVRMLPSFVYTSDPAKATGVYYALDLGGTNFRVLRVSLRGGKVDDRTDSKFVIPKSALVGDATDLFDFIAQSVKKMMSENAPEDLEKRVPLGFTFSFPVDQKAVNKGLLIKWTKGFSTKNVEGSDVVELLQASLRRVRVNVNVVALCNDTVGTLVARYFVDTDVQVGVIIGTGSNACYFERASAVTKDPAVSARGNAVTPINMECGNFDSKYKYALPITVYDDEMDAITPNRENQRQEKLVSGMYLGEISRRLIVHLAHLGCLPRGLVDGLCKPWAFESKHMGMVAADQMPGLQFTRELIKRVAGVDVTDTSDLHTIREACCLVRNRAAQQGSVFTAAPMLKTRTQGLATVAVDGSVYEKTPSFQRLYQECITSILGSTSNAKVVLQKDGSGVGAAMICALAA,1899.467,3.2786317528302513,s^(-1),wildtype,BRENDA, +train_WT_idx002566,train,kcat,esmc,5,WT,2566,1.1.3.9,Gibberella zeae,d-galactose,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MVHLGPKKPQARKGSMADVPKELMDEIHQLEDMFTVDSETLRKVVKHFIDELNKGLTKKGGNIPMIPGWVMEFPTGKESGNYLAIDLGGTNLRVVLVKLSGNHTFDTTQSKYKLPHDMRTTKHQEELWSFIADSLKDFMVEQELLNTKDTLPLGFTFSYPASQNKINEGILQRWTKGFDIPNVEGHDVVPLLQNEISKRELPIEIVALINDTVGTLIASYYTDPETKMGVIFGTGVNGAFYDVVSDIEKLEGKLADDIPSNSPMAINCEYGSFDNEHLVLPRTKYDVAVDEQSPRPGQQAFEKMTSGYYLGELLRLVLLELNEKGLMLKDQDLSKLKQPYIMDTSYPARIEDDPFENLEDTDDIFQKDFGVKTTLPERKLIRRLCELIGTRAARLAVCGIAAICQKRGYKTGHIAADGSVYNKYPGFKEAAAKGLRDIYGWTGDASKDPITIVPAEDGSGAGAAVIAALSEKRIAEGKSLGIIGA,10.2,1.0086001717619175,s^(-1),wildtype,SABIO, +train_WT_idx002567,train,kcat,esmc,5,WT,2567,1.1.3.9,Gibberella zeae,d-galactose,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MVHLGPKKPQARKGSMADVPKELMQQIENFEKIFTVPTETLQAVTKHFISELEKGLSKKGGNIPMIPGWVMDFPTGKESGDFLAIDLGGTNLRVVLVKLGGDRTFDTTQSKYRLPDAMRTTQNPDELWEFIADSLKAFIDEQFPQGISEPIPLGFTFSFPASQNKINEGILQRWTKGFDIPNIENHDVVPMLQKQITKRNIPIEVVALINDTTGTLVASYYTDPETKMGVIFGTGVNGAYYDVCSDIEKLQGKLSDDIPPSAPMAINCEYGSFDNEHVVLPRTKYDITIDEESPRPGQQTFEKMSSGYYLGEILRLALMDMYKQGFIFKNQDLSKFDKPFVMDTSYPARIEEDPFENLEDTDDLFQNEFGINTTVQERKLIRRLSELIGARAARLSVCGIAAICQKRGYKTGHIAADGSVYNRYPGFKEKAANALKDIYGWTQTSLDDYPIKIVPAEDGSGAGAAVIAALAQKRIAEGKSVGIIGA,63.1,1.8000293592441343,s^(-1),wildtype,SABIO, +train_WT_idx002568,train,kcat,esmc,5,WT,2568,1.1.3.9,Gibberella zeae,d-galactose,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MVHLGPKKPQARKGSMADVPKELMQQIENFEKIFTVPTETLQAVTKHFISELEKGLSKKGGNIPMIPGWVMDFPTGKESGDFLAIDLGGTNLRVVLVKLGGDRTFDTTQSKYRLPDAMRTTQNPDELWEFIADSLKAFIDEQFPQGISEPIPLGFTFSFPASQNKINEGILQRWTKGFDIPNIENHDVVPMLQKQITKRNIPIEVVALINDTTGTLVASYYTDPETKMGVIFGTGVNGAYYDVCSDIEKLQGKLSDDIPPSAPMAINCEYGSFDNEHVVLPRTKYDITIDEESPRPGQQTFEKMSSGYYLGEILRLALMDMYKQGFIFKNQDLSKFDKPFVMDTSYPARIEEDPFENLEDTDDLFQNEFGINTTVQERKLIRRLSELIGARAARLSVCGIAAICQKRGYKTGHIAADGSVYNRYPGFKEKAANALKDIYGWTQTSLDDYPIKIVPAEDGSGAGAAVIAALAQKRIAEGKSVGIIGA,63.1,1.8000293592441343,s^(-1),wildtype,SABIO, +train_WT_idx002570,train,kcat,esmc,5,WT,2570,1.1.3.9,Gibberella zeae,d-galactose,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MIASHLLAYFFTELNHDQVQKVDQYLYHMRLSDETLLEISKRFRKEMEKGLGATTHPTAAVKMLPTFVRSTPDGTEHGEFLALDLGGTNFRVLWVKVTDNGLQKVEMENQIYAIPEDIMRGSGTQLFDHIAECLANFMDKLQIKDKKLPLGFTFSFPCHQTKLDESFLVSWTKGFKSSGVEGRDVVALIRKAIQRRGDFDIDIVAVVNDTVGTMMTCGYDDHNCEIGLIVGTGSNACYMEEMRHIDMVEGDEGRMCINMEWGAFGDDGSLNDIRTEFDQEIDMGSLNPGKQLFEKMISGMYMGELVRLILVKMAKEELLFGGKLSPELLNTGRFETKDISDIEGEKDGIRKAREVLMRLGLDPTQEDCVATHRICQIVSTRSASLCAATLAAVLQRIKENKGEERLRSTIGVDGSVYKKHPHFAKRLHKTVRRLVPGCDVRFLRSEDGSGKGAAMVTAVAYRLADQHRARQKTLEHLQLSHDQLLEVKRRMKVEMERGLSKETHASAPVKMLPTYVCATPDGTEKGDFLALDLGGTNFRVLLVRVRNGKWGGVEMHNKIYAIPQEVMHGTGDELFDHIVQCIADFLEYMGMKGVSLPLGFTFSFPCQQNSLDESILLKWTKGFKASGCEGEDVVTLLKEAIHRREEFDLDVVAVVNDTVGTMMTCGFEDPHCEVGLIVGTGSNACYMEEMRNVELVEGEEGRMCVNMEWGAFGDNGCLDDFRTEFDVAVDELSLNPGKQRFEKMISGMYLGEIVRNILIDFTKRGLLFRGRISERLKTRGIFETKFLSQIESDCLALLQVRAILQHLGLESTCDDSIIVKEVCTVVARRAAQLCGAGMAAVVDRIRENRGLDALKVTVGVDGTLYKLHPHFAKVMHETVKDLAPKCDVSFLQSEDGSGKGAALITAVACRIREAGQR,18.1,1.2576785748691846,s^(-1),wildtype,SABIO, +train_WT_idx002571,train,kcat,esmc,5,WT,2571,1.1.3.9,Gibberella zeae,d-galactose,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MASPRELTQNPLKKIWMPYSNGRPALHASQRGVCMTNCPTLIVMVGLPARGKTYISKKLTRYLNWIGVPTREFNVGQYRRDMVKTYKSFEFFLPDNEEGLKIRKQCALAALNDVRKFLSEEGGHVAVFDATNTTRERRAMIFNFGEQNGYKTFFVESICVDPEVIAANIVQVKLGSPDYVNRDSDEATEDFMRRIECYENSYESLDEEQDRDLSYIKIMDVGQSYVVNRVADHIQSRIVYYLMNIHVTPRSIYLCRHGESELNLKGRIGGDPGLSPRGREFSKHLAQFISDQNIKDLKVWTSQMKRTIQTAEALSVPYEQWKVLNEIDAGVCEEMTYEEIQDHYPLEFALRDQDKYRYRYPKGESYEDLVQRLEPVIMELERQENVLVICHQAVMRCLLAYFLDKAAEELPYLKCPLHTVLKLTPVAYGCKVESIFLNVAAVNTHRDRPQNVDISRPSEEALVTVPAHQ,0.092,-1.0362121726544449,s^(-1),wildtype,SABIO, +train_WT_idx002572,train,kcat,esmc,5,WT,2572,1.1.3.9,Gibberella zeae,d-galactose,O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-],MSGASSSEQNNNSYETKTPNLRMSEKKCSWASYMTNSPTLIVMIGLPARGKTYVSKKLTRYLNWIGVPTKVFNLGVYRREAVKSYKSYDFFRHDNEEAMKIRKQCALVALEDVKAYLTEENGQIAVFDATNTTRERRDMILNFAEQNSFKVFFVESVCDDPDVIAANILEVKVSSPDYPERNRENVMEDFLKRIECYKVTYRPLDPDNYDKDLSFIKVINVGQRFLVNRVQDYIQSKIVYYLMNIHVQPRTIYLCRHGESEFNLLGKIGGDSGLSVRGKQFAQALRKFLEEQEITDLKVWTSQLKRTIQTAESLGVPYEQWKILNEIDAGVCEEMTYAEIEKRYPEEFALRDQEKYLYRYPGGESYQDLVQRLEPVIMELERQGNVLVISHQAVMRCLLAYFLDKGADELPYLRCPLHTIFKLTPVAYGCKVETIKLNVEAVNTHRDKPTNNFPKNQTPVRMRRNSFTPLSSSNTIRRPRNYSVGSRPLKPLSPLRAQDMQEGAD,0.17,-0.7695510786217261,s^(-1),wildtype,SABIO, +train_WT_idx002573,train,kcat,esmc,5,WT,2573,1.1.3.9,Gibberella zeae,d-galactose,CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\CCCCCCCC,MNQLNISHNWKIKSFTSITFCDHCGSMLWGICTQGFQCSDCNFSAHSHCTNLVTLHCNNNKNNSKPNEKPATITAAAASSSTTTTTTTETSTNTAASTTTTTNNIDIKNKDKTPTTSPFSSPILSSYNNNSGNEFCSNRQHKFHKTSKSITKFCNYCRETTFTISGEPVMCSECRYIAHGHCQTKVPLNCIIPYSSPINTINDGGNVRHHWVEGNLKKSKKCIHCMEPCEKSFSLAHYKCLWCHKYLHSSCFDKHNPICDFGSLSDMILPPSSIRLLSTTATTTNKIEKLIIEEQQPQLSSSPSSPRLNINNNNNNNEIIEWELIENSNMPEKVLFVFVNSKSGGQFGSTLIRKLSSLLNPLQIIDLIKCGGPDSTLQMINRYLAKHPEQTNRFRILVCGGDGTVGWLFKQMTKHLVPSTIPIGIIPLGTGNDLARSLGWGIGYDGEKLIEILKSINEAKTIQMDTWSIEMWDDDKPEDRRVIEMNNYFSIGLDAMVALGFHLARNANPQLFTGRTVNKLWYTKIGLEEFVTKNFVSLARIVKINVGTREIRVDRSIEGIIILNLGSYAGGVDLWGANRKDNQTHSDGTGNQFIDDQTLEIVGVTSLPHLGSCLSSISSPIKMGQADEIRIQVSMPSIILKDKSNEIETAFQVDGEPEPIEVRNCTFKISFFKKVSMLSNRSFKPRIENHDSDLSTFQISQSPNLYSPPSFKNPPPNLNQYQQPHQPPQSQPQPQPQPQQSLQSPQSPEPINNNTNNNNNNNNNNNNNNNNNNNNNNNNNNNNNNNNNNNNNNNNNNSNNNNNNISNDLTNNSEVNPEKSTNNEKTNDNNNNNNNNINTPFEPISLPDENNNNNNNNNNNNNNNNNNNNNNETNSEKSYTNNCDEVD,0.21,-0.6777807052660807,s^(-1),wildtype,SABIO, +train_WT_idx002574,train,kcat,esmc,5,WT,2574,1.1.3.9,Gibberella zeae,d-galactose,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MIKKIGVLTSGGDAPGMNAAIRGVVRSALTEGLEVMGIYDGYLGLYEDRMVQLDRYSVSDMINRGGTFLGSARFPEFRDENIRAVAIENLKKRGIDALVVIGGDGSYMGAMRLTEMGFPCIGLPGTIDNDIKGTDYTIGFFTALSTVVEAIDRLRDTSSSHQRISVVEVMGRYCGDLTLAAAIAGGCEFVVVPEVEFSREDLVNEIKAGIAKGKKHAIVAITEHMCDVDELAHFIEKETGRETRATVLGHIQRGGSPVPYDRILASRMGAYAIDLLLAGYGGRCVGIQNEQLVHHDIIDAIENMKRPFKGDWLDCAKKLY,120.0,2.0791812460476247,s^(-1),wildtype,SABIO, +train_WT_idx002576,train,kcat,esmc,5,WT,2576,1.1.3.9,Gibberella zeae,d-galactose,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKRIGVLTSGGDSPGMNAAIRSVVRKAIYHGVEVYGVYHGYAGLIAGNIKKLEVGDVGDIIHRGGTILYTARCPEFKTEEGQKKGIEQLKKHGIEGLVVIGGDGSYQGAKKLTEHGFPCVGVPGTIDNDIPGTDFTIGFDTALNTVIDAIDKIRDTATSHERTYVIEVMGRHAGDIALWSGLAGGAETILIPEADYDMNDVIARLKRGHERGKKHSIIIVAEGVGSGVDFGRQIQEATGFETRVTVLGHVQRGGSPTAFDRVLASRLGARAVELLLEGKGGRCVGIQNNQLVDHDIAEALANKHTIDQRMYALSKELSI,112.0,2.0492180226701815,s^(-1),wildtype,SABIO, +train_WT_idx002577,train,kcat,esmc,5,WT,2577,1.1.3.9,Gibberella zeae,d-galactose,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKRIGVLTSGGDSPGMNAAIRSVVRKAIYHGVEVYGVYHGYAGLIAGNIKKLEVGDVGDIIHRGGTILYTARCPEFKTEEGQKKGIEQLKKHGIEGLVVIGGDGSYQGAKKLTEHGFPCVGVPGTIDNDIPGTDFTIGFDTALNTVIDAIDKIRDTATSHERTYVIEVMGRHAGDIALWSGLAGGAETILIPEADYDMNDVIARLKRGHERGKKHSIIIVAEGVGSGVDFGRQIQEATGFETRVTVLGHVQRGGSPTAFDRVLASRLGARAVELLLEGKGGRCVGIQNNQLVDHDIAEALANKHTIDQRMYALSKELSI,112.0,2.0492180226701815,s^(-1),wildtype,SABIO, +train_WT_idx002580,train,kcat,esmc,5,WT,2580,1.1.3.9,Gibberella zeae,d-galactose,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MVRIYTLTLAPSLDSATITPQIYPEGKLRCTAPVFEPGGGGINVARAIAHLGGSATAIFPAGGATGEHLVSLLADENVPVATVEAKDWTRQNLHVHVEASGEQYRFVMPGAALNEDEFRQLEEQVLEIESGAILVISGSLPPGVKLEKLTQLISAAQKQGIRCIVDSSGEALSAALAIGNIELVKPNQKELSALVNRELTQPDDVRKAAQEIVNSGKAKRVVVSLGPQGALGVDSENCIQVVPPPVKSQSTVGAGDSMVGAMTLKLAENASLEEMVRFGVAAGSAATLNQGTRLCSHDDTQKIYAYLSR,60.0,1.7781512503836436,s^(-1),wildtype,SABIO,W290F +train_WT_idx002581,train,kcat,esmc,5,WT,2581,1.1.3.9,Gibberella zeae,d-galactose,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MAVESRSRVTSKLVKAHRAMLNSVTQEDLKVDRLPGADYPNPSKKYSSRTEFRDKTDYIMYNPRPRDEPSSENPVSVSPLLCELAAARSRIHFNPTETTIGIVTCGGICPGLNDVIRSITLTGINVYNVKRVIGFRFGYWGLSKKGSQTAIELHRGRVTNIHHYGGTILGSSRGPQDPKEMVDTLERLGVNILFTVGGDGTQRGALVISQEAKRRGVDISVFGVPKTIDNDLSFSHRTFGFQTAVEKAVQAIRAAYAEAVSANYGVGVVKLMGRDSGFIAAQAAVASAQANICLVPENPISEQEVMSLLERRFCHSRSCVIIVAEGFGQDWGRGSGGYDASGNKKLIDIGVILTEKVKAFLKANKSRYPDSTVKYIDPSYMIRACPPSANDALFCATLATLAVHEAMAGATGCIIAMRHNNYILVPIKVATSVRRVLDLRGQLWRQVREITVDLGSDVRLARKLEIRRELEAINRNRDRLHEELAKL,196.0,2.292256071356476,s^(-1),wildtype,SABIO,W290F +train_WT_idx002582,train,kcat,esmc,5,WT,2582,1.1.3.9,Gibberella zeae,d-galactose,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MNKPFIAIEGPIGVGKSSLAHKLSQTLDFYEEKEIITENPFLSDFYEDISKWSFQTEMFFLCNRYKQFQDVTQLNQGVVSDYHIHKNKIFAKNTLSSVEFQKFSKIYDILTEDMIMPNMIIFLDADLDVLKSRIAKRNRSFEHQIEDEYLLKLKKDYREYYESLQSNGSNVVLIDTTSIDFLKNEQDYEDILHIILPMIGDITNE,0.57,-0.24412514432750865,s^(-1),wildtype,SABIO,W290F +train_WT_idx002583,train,kcat,esmc,5,WT,2583,1.1.3.9,Gibberella zeae,d-galactose,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MFRRSLMFMISNNKNTNMVSSINTTNKVNNFSKIIILEGNISAGKTYLSSKLGDLLGYKVFLEPTATNPYLSLFYKEPSKYALIMQKWLLNQRYNTFLNALQYSLENEQGVILDRSVYSDWVFAENCRSEGLISAEGFKEYNSIRDRFLSNIPIPNVTLFLDVDPKQCLQRIQNRKRDCEQSIPLSYLSGLDNCYKKFLIEMKSKGSNVIILDWNNFGDINLVLNEINNDNFNNFNNSNNSKFNDVNYKKQQLISDIENEKNNLKEMKFFLNENNNNNNQEKIKS,0.0047,-2.3279021420642825,s^(-1),wildtype,SABIO,W290F +train_WT_idx002584,train,kcat,esmc,5,WT,2584,1.1.3.9,Gibberella zeae,d-galactose,N=c1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2[nH]1,MFRRSLMFMISNNKNTNMVSSINTTNKVNNFSKIIILEGNISAGKTYLSSKLGDLLGYKVFLEPTATNPYLSLFYKEPSKYALIMQKWLLNQRYNTFLNALQYSLENEQGVILDRSVYSDWVFAENCRSEGLISAEGFKEYNSIRDRFLSNIPIPNVTLFLDVDPKQCLQRIQNRKRDCEQSIPLSYLSGLDNCYKKFLIEMKSKGSNVIILDWNNFGDINLVLNEINNDNFNNFNNSNNSKFNDVNYKKQQLISDIENEKNNLKEMKFFLNENNNNNNQEKIKS,3.0,0.47712125471966244,s^(-1),wildtype,SABIO,W290F +train_WT_idx002586,train,kcat,esmc,5,WT,2586,1.1.3.9,Gibberella zeae,d-galactose,[Mg+2],MNTAPFIAIEGPIGAGKTTLATMLSQKFGFPMINEIVEDNPYLDKFYDNIKEWSFQLEMFFLCHRYKQLEDTSDHFLKKGQPVIADYHIYKNVIFAERTLSPHQLEKYKKIYHLLTDDLPKPNFIIYIKASLPTLLHRIEKRGRPFEKKIETSYLEQLISDYEVAIKQLQEADPELTVLTVDGDSKDFVLNKSDFERIAAHVKELIV,2.25,0.3521825181113625,s^(-1),wildtype,SABIO,W290F +train_WT_idx002587,train,kcat,esmc,5,WT,2587,1.1.3.9,Gibberella zeae,d-galactose,[Mg+2],MKIAIFGTVGAGKSTISAEISKKLGYEIFKEPVEENPYFEQYYKDLKKTVFKMQIYMLTARSKQLKQAKNLENIIFDRTLLEDPIFMKVNYDLNNVDQTDYNTYIDFYNNVVLENLKIPENKLSFDIVIYLRVSTKTAISRIKKRGRSEELLIGEEYWETLNKNYEEFYKQNVYDFPFFVVDAELDVKTQIELIMNKLNSIKNPN,0.84,-0.07572071393811836,s^(-1),wildtype,SABIO,W290G +train_WT_idx002588,train,kcat,esmc,5,WT,2588,1.1.3.9,Gibberella zeae,d-galactose,C=C(OP(=O)(O)O)C(=O)O,MVNLVIVSHSSRLGEGVGELARQMLMSDSCKIAIAAGIDDPQNPIGTDAVKVMEAIESVADADHVLVMMDMGSALLSAETALELLAPEIAAKVRLCAAPLVEGTLAATVSAASGADIDKVIFDAMHALEAKREQLGLPSSDTEISDTCPAYDEEARSLAVVIKNRNGLHVRPASRLVYTLSTFNADMLLEKNGKCVTPESINQIALLQVRYNDTLRLIAKGPEAEEALIAFRQLAEDNFGETEEVAPPTLRPVPPVSGKAFYYQPVLCTVQAKSTLTVEEEQDRLRQAIDFTLLDLMTLTAKAEASGLDDIAAIFSGHHTLLDDPELLAAASELLQHEHCTAEYAWQQVLKELSQQYQQLDDEYLQARYIDVDDLLHRTLVHLTQTKEELPQFNSPTILLAENIYPSTVLQLDPAVVKGICLSAGSPVSHSALIARELGIGWICQQGEKLYAIQPEETLTLDVKTQRFNRQG,0.2083333,-0.6812413068627099,s^(-1),wildtype,SABIO,W290G +train_WT_idx002589,train,kcat,esmc,5,WT,2589,1.1.3.9,Gibberella zeae,d-galactose,C=C(OP(=O)(O)O)C(=O)O,MSLSRTQIVNWLTRCGDIFSTESEYLTGLDREIGDADHGLNMNRGFSKVVEKLPAIADKDIGFILKNTGMTLLSSVGGASGPLFGTFFIRAAQATQARQSLTLEELYQMFRDGADGVISRGKAEPGDKTMCDVWVPVVESLRQSSEQNLSVPVALEAASSIAESAAQSTITMQARKGRASYLGERSIGHQDPGATSVMFMMQMLALAAKE,0.2083333,-0.6812413068627099,s^(-1),wildtype,SABIO,W290G +train_WT_idx002590,train,kcat,esmc,5,WT,2590,1.1.3.9,Gibberella zeae,d-galactose,C=C(OP(=O)(O)O)C(=O)O,MKKLINDVQDVLDEQLAGLAKAHPSLTLHQDPVYVTRADAPVAGKVALLSGGGSGHEPMHCGYIGQGMLSGACPGEIFTSPTPDKIFECAMQVDGGEGVLLIIKNYTGDILNFETATELLHDSGVKVTTVVIDDDVAVKDSLYTAGRRGVANTVLIEKLVGAAAERGDSLDACAELGRKLNNQGHSIGIALGACTVPAAGKPSFTLADNEMEFGVGIHGEPGIDRRPFSSLDQTVDEMFDTLLVNGSYHRTLRFWDYQQGSWQEEQQTKQPLQSGDRVIALVNNLGATPLSELYGVYNRLTTRCQQAGLTIERNLIGAYCTSLDMTGFSITLLKVDDETLALWDAPVHTPALNWGK,0.2083333,-0.6812413068627099,s^(-1),wildtype,SABIO,W290G +train_WT_idx002592,train,kcat,esmc,5,WT,2592,1.1.3.9,Gibberella zeae,d-galactose,[Mg+2],MSTDLDVVTLGEAMLMLVAGEAGPLEGAQTFHKRTAGAETNVAIGLSRLGLKVGWASRLGDDSMARYLLGEMQREGVDCSQVVCEPGERTGFQFKGRVDDGSDPPVEYHRRGSAASRMNPEHLDGRWLRRSRHLHVTGVFPALAAGTQAATRQAIATMQAAGRTISFDPNLRPTLWASPELMRETLNDLAQQCDWVLPGIEEGRFLTGHAEPERIAAFYRARGARLVVVKLGADGAYFDGEAGTGHVEAFSVEHVVDTVGAGDGFAVGVISALLEGRPVRDAVRRGAWIGARAVQVRGDTEGLPTHAQLAAASL,10.2,1.0086001717619175,s^(-1),wildtype,SABIO,W290G +train_WT_idx002593,train,kcat,esmc,5,WT,2593,1.1.3.9,Gibberella zeae,d-galactose,O=C(CO)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO,MASRPVTLGIDLGTTSVKAALLEAAPSLPSGFVVLASCARAARAETESAVAGPQGREQDVTRIIQALNECLDALPRQQLQRVRGIGVSGQMHGILFWKAGQGCEWMEGGPAFVFEPRAVSHLVTWQDGRCNSSFLASLPKPDSHLSVATGFGCATIFWLLKNSPEFLKSYDAAGTIQDYVVAMLCGLPRPLMSDQNAASWGYFNTQSQSWNLDTLEKAGFPIHLLPDIAEPGSMAGRTSHTWFEIPKGTQVGIALGDLQASVYSCMGQRTDAVLNISTSVQLAASMPVGFQPLQTPDPAAPVAFFPYFDRTYLGVAASLNGGNVLATFVHMLVQWMADLGLEVEESTVYSRMIQAAAQQKDTHLTITPTVLGERHLPDQLASVTRISSSDLSLGHVTRALCRGIVQNLHSMLPFQQLKEWGVARVVGSGSALSRNEVLKQEVQRAFPFPVCFGQDVDAAFGAALVMLQRDLSQKEP,115.0,2.060697840353612,s^(-1),wildtype,SABIO,W290G +train_WT_idx002594,train,kcat,esmc,5,WT,2594,1.1.3.9,Gibberella zeae,d-galactose,Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O,MAEAASCARKGTKYAEGTQPFTVLIEGNIGSGKTTYLNHFEKYKNDICLLTEPVEKWRNVNGVNLLELMYKDPKKWAMPFQSYVTLTMLQSHTAPTNKKLKIMERSIFSARYCFVENMRRNGSLEQGMYNTLEEWYKFIEESIHVQADLIIYLRTSPEVAYERIRQRARSEESCVPLKYLQELHELHEDWLIHQRRPQSCKVLVLDADLNLENIGTEYQRSESSIFDAISSNQQPSPVLVSPSKRQRVAR,14.2,1.1522883443830565,s^(-1),wildtype,SABIO,W290H +train_WT_idx002595,train,kcat,esmc,5,WT,2595,1.1.3.9,Gibberella zeae,d-galactose,Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1,MAEAASCARKGTKYAEGTQPFTVLIEGNIGSGKTTYLNHFEKYKNDICLLTEPVEKWRNVNGVNLLELMYKDPKKWAMPFQSYVTLTMLQSHTAPTNKKLKIMERSIFSARYCFVENMRRNGSLEQGMYNTLEEWYKFIEESIHVQADLIIYLRTSPEVAYERIRQRARSEESCVPLKYLQELHELHEDWLIHQRRPQSCKVLVLDADLNLENIGTEYQRSESSIFDAISSNQQPSPVLVSPSKRQRVAR,20.6,1.3138672203691535,s^(-1),wildtype,SABIO,W290H +train_WT_idx002596,train,kcat,esmc,5,WT,2596,1.1.3.9,Gibberella zeae,d-galactose,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MAEAASCARKGTKYAEGTQPFTVLIEGNIGSGKTTYLNHFEKYKNDICLLTEPVEKWRNVNGVNLLELMYKDPKKWAMPFQSYVTLTMLQSHTAPTNKKLKIMERSIFSARYCFVENMRRNGSLEQGMYNTLEEWYKFIEESIHVQADLIIYLRTSPEVAYERIRQRARSEESCVPLKYLQELHELHEDWLIHQRRPQSCKVLVLDADLNLENIGTEYQRSESSIFDAISSNQQPSPVLVSPSKRQRVAR,16.55,1.2187979981117376,s^(-1),wildtype,SABIO,W290H +train_WT_idx002597,train,kcat,esmc,5,WT,2597,1.1.3.9,Gibberella zeae,d-galactose,N=c1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2[nH]1,MAEAASCARKGTKYAEGTQPFTVLIEGNIGSGKTTYLNHFEKYKNDICLLTEPVEKWRNVNGVNLLELMYKDPKKWAMPFQSYVTLTMLQSHTAPTNKKLKIMERSIFSARYCFVENMRRNGSLEQGMYNTLEEWYKFIEESIHVQADLIIYLRTSPEVAYERIRQRARSEESCVPLKYLQELHELHEDWLIHQRRPQSCKVLVLDADLNLENIGTEYQRSESSIFDAISSNQQPSPVLVSPSKRQRVAR,16.55,1.2187979981117376,s^(-1),wildtype,SABIO,W290H +train_WT_idx002598,train,kcat,esmc,5,WT,2598,1.1.3.9,Gibberella zeae,d-galactose,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MPTWEELYKNAIEKAIKSVPKVKGVLLGYNTNIDAIKYLDSKDLEERIIKAGKEEVIKYSEELPDKINTVSQLLGSILWSIRRGKAAELFVESCPVRFYMKRWGWNELRMGGQAGIMANLLGGVYGVPVIVHVPQLSRLQANLFLDGPIYVPTLENGEVKLIHPKEFSGDEENCIHYIYEFPRGFRVFEFEAPRENRFIGSADDYNTTLFIREEFRESFSEVIKNVQLAILSGLQALTKENYKEPFEIVKSNLEVLNEREIPVHLEFAFTPDEKVREEILNVLGMFYSVGLNEVELASIMEILGEKKLAKELLAHDPVDPIAVTEAMLKLAKKTGVKRIHFHTYGYYLALTEYKGEHVRDALLFAALAAAAKAMKGNITSLEEIREATSVPVNEKATQVEEKLRAEYGIKEGIGEVEGYQIAFIPTKIVAKPKSTVGIGDTISSSAFIGEFSFTL,3500.0,3.5440680443502757,s^(-1),wildtype,SABIO,W290H +train_WT_idx002599,train,kcat,esmc,5,WT,2599,1.1.3.9,Gibberella zeae,d-galactose,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MATEPPSPLRVEAPGPPEMRTSPAIESTPEGTPQPAGGRLRFLNGCVPLSHQVAGHMYGKDKVGILQHPDGTVLKQLQPPPRGPRELEFYNMVYAADCFDGVLLELRKYLPKYYGIWSPPTAPNDLYLKLEDVTHKFNKPCIMDVKIGQKSYDPFASSEKIQQQVSKYPLMEEIGFLVLGMRVYHVHSDSYETENQHYGRSLTKETIKDGVSRFFHNGYCLRKDAVAASIQKIEKILQWFENQKQLNFYASSLLFVYEGSSQPTTTKLNDRTLAEKFLSKGQLSDTEVLEYNNNFHVLSSTANGKIESSVGKSLSKMYARHRKIYTKKHHSQTSLKVENLEQDNGWKSMSQEHLNGNVLSQLEKVFYHLPTGCQEIAEVEVRMIDFAHVFPSNTIDEGYVYGLKHLISVLRSILDN,7.4,0.8692317197309762,s^(-1),wildtype,SABIO,W290H +train_WT_idx002602,train,kcat,esmc,5,WT,2602,1.1.3.9,Gibberella zeae,d-galactose,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MLIRAFIPAHITAFFVPVFHEEPLKAGSLGAGVNLSKGTNVFASIETGTLERHIHVAFNGEPVKREEAEITYYVAEKLVPKDFLGEVEVWQYFDFPNGYGFGNSAGGALGTALALSYAFGGTWLRAAQLAHEAEVKHKGGLGDVIGQLAGGIEVRIKPGGPGIGVTDNLFFEDYKVLVVPLGRLSTREVLDGDVVKAIEVEGRKALEELLKEPKPERMMVLARNFAEKTGLLPGELSEIARELDKVLKNPSSMIMLGKGLFALVRDEEAEKAKQLLSDMNLPYDIAEIYTERPKVGRWVG,1.52,0.18184358794477257,s^(-1),wildtype,SABIO, +train_WT_idx002604,train,kcat,esmc,5,WT,2604,1.1.3.9,Gibberella zeae,d-galactose,[Mg+2],MKSGRFIGVMSGTSLDGVDVVLATIDEHRVAQLASLSWPIPVSLKQAVLDICQGQQLTLSQFGQLDTQLGQLFADAVNALLKEQNLQARDIVAIGCHGQTVWHEPTGVAPHTLQIGDNNQIVARTGITVVGDFRRRDIALGGQGAPLVPAFHHALLAHPTERRMVLNIGGIANLSLLIPGQPVGGYDTGPGNMLMDAWIWRQAGKPYDKDAEWARAGKVILPLLQNMLSDPYFSQPAPKSTGREYFNYGWLERHLRHFPGVDPRDVQATLAELTAVTISEQVLLSGGCERLMVCGGGSRNPLLMARLAALLPGTEVTTTDAVGISGDDMEALAFAWLAWRTLAGLPGNLPSVTGASQETVLGAIFPANP,116.6667,2.0669469137147334,s^(-1),wildtype,SABIO, +train_WT_idx002605,train,kcat,esmc,5,WT,2605,1.1.3.9,Gibberella zeae,d-galactose,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MAEVVAVDVGATWVRMAIVRGGVIEAIKRERNPGTEEGLERVLQGLAEGLGIDRGRVEKVGAASIGPLDLRRGYIVGSPNIKSHIVRLSTILKRLFPKSKVAIANDAVAAAWGEYLLGRLAGTPDLGYITMSTGVGGGFVVGGRLLLGSRGNAHEVGHIVVDMGWEGGRCGCGGTGHWEAIAGGRWIPRTSSVLARGWRGPETSLYRAALEGRVGSAREVFEAAAVGDDFALHVIDYIARASAAGIASVKAAYDVDAVIIGGSVYLNNRRMLRPLIERHLAAYAPFSSRIEVVDASFGDNEGVMGAYAIAYRNPEDLPIF,23.0,1.3617278360175928,s^(-1),wildtype,SABIO, +train_WT_idx002606,train,kcat,esmc,5,WT,2606,1.1.3.9,Gibberella zeae,d-galactose,O=CC[C@@H](O)[C@H](O)[C@H](O)CO,MAEVVAVDVGATWVRMAIVRGGVIEAIKRERNPGTEEGLERVLQGLAEGLGIDRGRVEKVGAASIGPLDLRRGYIVGSPNIKSHIVRLSTILKRLFPKSKVAIANDAVAAAWGEYLLGRLAGTPDLGYITMSTGVGGGFVVGGRLLLGSRGNAHEVGHIVVDMGWEGGRCGCGGTGHWEAIAGGRWIPRTSSVLARGWRGPETSLYRAALEGRVGSAREVFEAAAVGDDFALHVIDYIARASAAGIASVKAAYDVDAVIIGGSVYLNNRRMLRPLIERHLAAYAPFSSRIEVVDASFGDNEGVMGAYAIAYRNPEDLPIF,30.0,1.4771212547196624,s^(-1),wildtype,SABIO, +train_WT_idx002607,train,kcat,esmc,5,WT,2607,1.1.3.9,Gibberella zeae,d-galactose,N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,MAEVVAVDVGATWVRMAIVRGGVIEAIKRERNPGTEEGLERVLQGLAEGLGIDRGRVEKVGAASIGPLDLRRGYIVGSPNIKSHIVRLSTILKRLFPKSKVAIANDAVAAAWGEYLLGRLAGTPDLGYITMSTGVGGGFVVGGRLLLGSRGNAHEVGHIVVDMGWEGGRCGCGGTGHWEAIAGGRWIPRTSSVLARGWRGPETSLYRAALEGRVGSAREVFEAAAVGDDFALHVIDYIARASAAGIASVKAAYDVDAVIIGGSVYLNNRRMLRPLIERHLAAYAPFSSRIEVVDASFGDNEGVMGAYAIAYRNPEDLPIF,18.0,1.255272505103306,s^(-1),wildtype,SABIO, +train_WT_idx002608,train,kcat,esmc,5,WT,2608,1.1.3.9,Gibberella zeae,"2-methylene-1,3-propanediol",OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MLDDRARMEAAKKEKVEQILAEFQLQEEDLKKVMRRMQKEMDRGLRLETHEEASVKMLPTYVRSTPEGSEVGDFLSLDLGGTNFRVMLVKVGEGEEGQWSVKTKHQMYSIPEDAMTGTAEMLFDYISECISDFLDKHQMKHKKLPLGFTFSFPVRHEDIDKGILLNWTKGFKASGAEGNNVVGLLRDAIKRRGDFEMDVVAMVNDTVATMISCYYEDHQCEVGMIVGTGCNACYMEEMQNVELVEGDEGRMCVNTEWGAFGDSGELDEFLLEYDRLVDESSANPGQQLYEKLIGGKYMGELVRLVLLRLVDENLLFHGEASEQLRTRGAFETRFVSQVESDTGDRKQIYNILSTLGLRPSTTDCDIVRRACESVSTRAAHMCSAGLAGVINRMRESRSEDVMRITVGVDGSVYKLHPSFKERFHASVRRLTPSCEITFIESEEGSGRGAALVSAVACKKACMLGQ,66.4,1.8221680793680175,s^(-1),wildtype,SABIO, +train_WT_idx002609,train,kcat,esmc,5,WT,2609,1.1.3.9,Gibberella zeae,methyl alpha-d-galactopyranoside,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MLDDRARMEAAKKEKVEQILAEFQLQEEDLKKVMRRMQKEMDRGLRLETHEEASVKMLPTYVRSTPEGSEVGDFLSLDLGGTNFRVMLVKVGEGEEGQWSVKTKHQMYSIPEDAMTGTAEMLFDYISECISDFLDKHQMKHKKLPLGFTFSFPVRHEDIDKGILLNWTKGFKASGAEGNNVVGLLRDAIKRRGDFEMDVVAMVNDTVATMISCYYEDHQCEVGMIVGTGCNACYMEEMQNVELVEGDEGRMCVNTEWGAFGDSGELDEFLLEYDRLVDESSANPGQQLYEKLIGGKYMGELVRLVLLRLVDENLLFHGEASEQLRTRGAFETRFVSQVESDTGDRKQIYNILSTLGLRPSTTDCDIVRRACESVSTRAAHMCSAGLAGVINRMRESRSEDVMRITVGVDGSVYKLHPSFKERFHASVRRLTPSCEITFIESEEGSGRGAALVSAVACKKACMLGQ,38.0,1.5797835966168101,s^(-1),wildtype,SABIO, +train_WT_idx002610,train,kcat,esmc,5,WT,2610,1.1.5.3,Sus scrofa,sn-glycerol 3-phosphate,OC[C@H]1O[C@@](O)(CO)[C@@H](O)[C@@H](O)[C@@H]1O,MLDDRARMEAAKKEKVEQILAEFQLQEEDLKKVMRRMQKEMDRGLRLETHEEASVKMLPTYVRSTPEGSEVGDFLSLDLGGTNFRVMLVKVGEGEEGQWSVKTKHQMYSIPEDAMTGTAEMLFDYISECISDFLDKHQMKHKKLPLGFTFSFPVRHEDIDKGILLNWTKGFKASGAEGNNVVGLLRDAIKRRGDFEMDVVAMVNDTVATMISCYYEDHQCEVGMIVGTGCNACYMEEMQNVELVEGDEGRMCVNTEWGAFGDSGELDEFLLEYDRLVDESSANPGQQLYEKLIGGKYMGELVRLVLLRLVDENLLFHGEASEQLRTRGAFETRFVSQVESDTGDRKQIYNILSTLGLRPSTTDCDIVRRACESVSTRAAHMCSAGLAGVINRMRESRSEDVMRITVGVDGSVYKLHPSFKERFHASVRRLTPSCEITFIESEEGSGRGAALVSAVACKKACMLGQ,66.4,1.8221680793680175,s^(-1),wildtype,SABIO, +train_WT_idx002611,train,kcat,esmc,5,WT,2611,1.1.9.1,Pseudomonas putida,1-butanol,N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,MLDDRARMEAAKKEKVEQILAEFQLQEEDLKKVMRRMQKEMDRGLRLETHEEASVKMLPTYVRSTPEGSEVGDFLSLDLGGTNFRVMLVKVGEGEEGQWSVKTKHQMYSIPEDAMTGTAEMLFDYISECISDFLDKHQMKHKKLPLGFTFSFPVRHEDIDKGILLNWTKGFKASGAEGNNVVGLLRDAIKRRGDFEMDVVAMVNDTVATMISCYYEDHQCEVGMIVGTGCNACYMEEMQNVELVEGDEGRMCVNTEWGAFGDSGELDEFLLEYDRLVDESSANPGQQLYEKLIGGKYMGELVRLVLLRLVDENLLFHGEASEQLRTRGAFETRFVSQVESDTGDRKQIYNILSTLGLRPSTTDCDIVRRACESVSTRAAHMCSAGLAGVINRMRESRSEDVMRITVGVDGSVYKLHPSFKERFHASVRRLTPSCEITFIESEEGSGRGAALVSAVACKKACMLGQ,20.0,1.3010299956639813,s^(-1),wildtype,SABIO, +train_WT_idx002612,train,kcat,esmc,5,WT,2612,1.1.99.31,Pseudomonas putida,(s)-mandelate,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MTKYALVGDVGGTNARLALCDIASGEISQAKTYSGLDYPSLEAVIRVYLEEHKVEVKDGCIAIACPITGDWVAMTNHTWAFSIAEMKKNLGFSHLEIINDFTAVSMAIPMLKKEHLIQFGGAEPVEGKPIAVYGAGTGLGVAHLVHVDKRWVSLPGEGGHVDFAPNSEEEAIILEILRAEIGHVSAERVLSGPGLVNLYRAIVKADNRLPENLKPKDITERALADSCTDCRRALSLFCVIMGRFGGNLALNLGTFGGVFIAGGIVPRFLEFFKASGFRAAFEDKGRFKEYVHDIPVYLIVHDNPGLLGSGAHLRQTLGHIL,410.0,2.6127838567197355,s^(-1),wildtype,SABIO, +train_WT_idx002613,train,kcat,esmc,5,WT,2613,1.1.99.31,Pseudomonas putida,o2,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MTSTGPETSETPGATTQRHGFGIDVGGSGIKGGIVDLDTGQLIGDRIKLLTPQPATPLAVAKTIAEVVNGFGWRGPLGVTYPGVVTHGVVRTAANVDKSWIGTNARDTIGAELGGQQVTILNDADAAGLAETRYGAGKNNPGLVVLLTFGTGIGSAVIHNGTLIPNTEFGHLEVGGKEAEERAASSVKEKNDWTYPKWAKQVIRVLIAIENAIWPDLFIAGGGISRKADKWVPLLENRTPVVPAALQNTAGIVGAAMASVADTTH,87.916665,1.9440712053530158,s^(-1),wildtype,SABIO, +train_WT_idx002615,train,kcat,esmc,5,WT,2615,1.1.99.31,Pseudomonas putida,2-hydroxyisocaproate,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MTSTGPETSETPGATTQRHGFGIDVGGSGIKGGIVDLDTGQLIGDRIKLLTPQPATPLAVAKTIAEVVNGFGWRGPLGVTYPGVVTHGVVRTAANVDKSWIGTNARDTIGAELGGQQVTILNDADAAGLAETRYGAGKNNPGLVVLLTFGTGIGSAVIHNGTLIPNTEFGHLEVGGKEAEERAASSVKEKNDWTYPKWAKQVIRVLIAIENAIWPDLFIAGGGISRKADKWVPLLENRTPVVPAALQNTAGIVGAAMASVADTTH,36.83333,1.5662409839987972,s^(-1),wildtype,SABIO, +train_WT_idx002616,train,kcat,esmc,5,WT,2616,1.1.99.31,Pseudomonas putida,2-hydroxyoctanoate,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MTSTGPETSETPGATTQRHGFGIDVGGSGIKGGIVDLDTGQLIGDRIKLLTPQPATPLAVAKTIAEVVNGFGWRGPLGVTYPGVVTHGVVRTAANVDKSWIGTNARDTIGAELGGQQVTILNDADAAGLAETRYGAGKNNPGLVVLLTFGTGIGSAVIHNGTLIPNTEFGHLEVGGKEAEERAASSVKEKNDWTYPKWAKQVIRVLIAIENAIWPDLFIAGGGISRKADKWVPLLENRTPVVPAALQNTAGIVGAAMASVADTTH,149.3333,2.1741566623377384,s^(-1),wildtype,SABIO, +train_WT_idx002617,train,kcat,esmc,5,WT,2617,1.1.99.31,Pseudomonas putida,2-hydroxyoctanoate,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSFDDLHKATERAVIQAVDQICDDFEVTPEKLDELTAYFIEQMEKGLAPPKEGHTLASDKGLPMIPAFVTGSPNGTERGVLLAADLGGTNFRICSVNLHGDHTFSMEQMKSKIPDDLLDDENVTSDDLFGFLARRTLAFMKKYHPDELAKGKDAKPMKLGFTFSYPVDQTSLNSGTLIRWTKGFRIADTVGKDVVQLYQEQLSAQGMPMIKVVALTNDTVGTYLSHCYTSDNTDSMTSGEISEPVIGCIFGTGTNGCYMEEINKITKLPQELRDKLIKEGKTHMIINVEWGSFDNELKHLPTTKYDVVIDQKLSTNPGFHLFEKRVSGMFLGEVLRNILVDLHSQGLLLQQYRSKEQLPRHLTTPFQLSSEVLSHIEIDDSTGLRETELSLLQSLRLPTTPTERVQIQKLVRAISRRSAYLAAVPLAAILIKTNALNKRYHGEVEIGCDGSVVEYYPGFRSMLRHALALSPLGAEGERKVHLKIAKDGSGVGAALCALVA,0.0721,-1.142064735280571,s^(-1),wildtype,BRENDA, +train_WT_idx002618,train,kcat,esmc,5,WT,2618,1.1.99.31,Pseudomonas putida,2-hydroxyhexanoate,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSALPQLYIQCNPLLDVSAPVDDAFLEKYKVQKTSACLMEEIHKGIFEELEQHPNVTYVPGGSGLNTARVAQWIAQAPKSSLFNYVGCASDDKYGKILKEAAEKNGVNMHLEYTTKAPTGSCAVCISGKDRSLVANLSAANLLSADHMHSSDVVETLKGCQLYYLTGFTLTIDVNYVLQVAEAARASGGQFMMNLSAPFVLQYFTESFNKAAPYLDVIFGNEVEAKALADAMKWNPASTHNLAKKAAMELPYSGTRDRIVDFTQGSQPTVYATRSGKTGSVTVQPIAHDIIVDLNGAGDAFVGGFLAAYAMSCSIQRCCEVGNYAAGVIIQHNGCTYPEKPSISP,1.433333,0.1563470998611956,s^(-1),wildtype,SABIO, +train_WT_idx002619,train,kcat,esmc,5,WT,2619,1.1.99.31,Pseudomonas putida,methyl (s)-mandelate,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,MSALPQLYIQCNPLLDVSAPVDDAFLEKYKVQKTSACLMEEIHKGIFEELEQHPNVTYVPGGSGLNTARVAQWIAQAPKSSLFNYVGCASDDKYGKILKEAAEKNGVNMHLEYTTKAPTGSCAVCISGKDRSLVANLSAANLLSADHMHSSDVVETLKGCQLYYLTGFTLTIDVNYVLQVAEAARASGGQFMMNLSAPFVLQYFTESFNKAAPYLDVIFGNEVEAKALADAMKWNPASTHNLAKKAAMELPYSGTRDRIVDFTQGSQPTVYATRSGKTGSVTVQPIAHDIIVDLNGAGDAFVGGFLAAYAMSCSIQRCCEVGNYAAGVIIQHNGCTYPEKPSISP,1.2,0.07918124604762482,s^(-1),wildtype,SABIO, +train_WT_idx002621,train,kcat,esmc,5,WT,2621,1.10.3.1,Streptomyces lavendulae,hydroquinone,O=C(CO)CO,MTYLFNQPSSFARELTEGFVAAHADKVRQVPGGVVRSTRSREGGVAIVVGGGSGHYPAFAGLVGQGLAHGAAMGNLFASPSAQQICSVARAAHNGGGVLLTFGNYAGDVLHFGQAKARLNAEGIPCELLAVTDDISSAPLNEWQKRRGVAGDLMVFKAVSAAAEAGYDLAAVLEVAERANQRTRSLGVAFSGCTLPGAEHPLFTVPEGMMAVGMGIHGEPGIRDVPISTADELAELLVSSLLKEVPHGITTLSGQRISVVLNGLGGVKYEELFVVYRRVSQLLVEQGLTVVEPEVGELVTSFNMAGLSLTLFWLDEELERFWRAPADAPAFRKGSMSPGEPLAERTFVAELEVIPNATAASKAAAHCVAAALNAARDIVLANVTELGRIDAIAGDGDHGIGMERGVIAAADKATEMLERQAGAGTLLQRAADAWADQAGGTSGAIWGVALNALGTVLGDEQRPDGRRVADGVRQAKESVMHFGKAKPGDKTLVDALIPFSLALTQRVETGMSLPEAWQQAAQCAQQAADDTAQLLPKIGRARPLAEKSLGTPDAGAISLAMILDAVSAVLNSDTTSTSSHQTATQAESER,1.34,0.12710479836480765,s^(-1),wildtype,SABIO, +train_WT_idx002622,train,kcat,esmc,5,WT,2622,1.10.3.1,Streptomyces lavendulae,guaiacol,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MASYPCHQHASAFDQAARSRGHSNRRTALRPRRQQEATEVRLEQKMPTLLRVYIDGPHGMGKTTTTQLLVALGSRDDIVYVPEPMTYWQVLGASETIANIYTTQHRLDQGEISAGDAAVVMTSAQITMGMPYAVTDAVLAPHIGGEAGSSHAPPPALTLIFDRHPIAALLCYPAARYLMGSMTPQAVLAFVALIPPTLPGTNIVLGALPEDRHIDRLAKRQRPGERLDLAMLAAIRRVYGLLANTVRYLQGGGSWREDWGQLSGTAVPPQGAEPQSNAGPRPHIGDTLFTLFRAPELLAPNGDLYNVFAWALDVLAKRLRPMHVFILDYDQSPAGCRDALLQLTSGMVQTHVTTPGSIPTICDLARTFAREMGEAN,0.058,-1.2365720064370627,s^(-1),wildtype,SABIO, +train_WT_idx002623,train,kcat,esmc,5,WT,2623,1.10.3.1,Marinomonas mediterranea,syringaldazine,N=c1nc(O)c2ncn(COC(CO)CO)c2[nH]1,MASYPCHQHASAFDQAARSRGHSNRRTALRPRRQQEATEVRLEQKMPTLLRVYIDGPHGMGKTTTTQLLVALGSRDDIVYVPEPMTYWQVLGASETIANIYTTQHRLDQGEISAGDAAVVMTSAQITMGMPYAVTDAVLAPHIGGEAGSSHAPPPALTLIFDRHPIAALLCYPAARYLMGSMTPQAVLAFVALIPPTLPGTNIVLGALPEDRHIDRLAKRQRPGERLDLAMLAAIRRVYGLLANTVRYLQGGGSWREDWGQLSGTAVPPQGAEPQSNAGPRPHIGDTLFTLFRAPELLAPNGDLYNVFAWALDVLAKRLRPMHVFILDYDQSPAGCRDALLQLTSGMVQTHVTTPGSIPTICDLARTFAREMGEAN,0.102,-0.9913998282380825,s^(-1),wildtype,SABIO, +train_WT_idx002624,train,kcat,esmc,5,WT,2624,1.10.3.1,Marinomonas mediterranea,dopamine,Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O,MASYPCHQHASAFDQAARSRGHSNRRTALRPRRQQEATEVRLEQKMPTLLRVYIDGPHGMGKTTTTQLLVALGSRDDIVYVPEPMTYWQVLGASETIANIYTTQHRLDQGEISAGDAAVVMTSAQITMGMPYAVTDAVLAPHIGGEAGSSHAPPPALTLIFDRHPIAALLCYPAARYLMGSMTPQAVLAFVALIPPTLPGTNIVLGALPEDRHIDRLAKRQRPGERLDLAMLAAIRRVYGLLANTVRYLQGGGSWREDWGQLSGTAVPPQGAEPQSNAGPRPHIGDTLFTLFRAPELLAPNGDLYNVFAWALDVLAKRLRPMHVFILDYDQSPAGCRDALLQLTSGMVQTHVTTPGSIPTICDLARTFAREMGEAN,0.38,-0.42021640338318983,s^(-1),wildtype,SABIO, +train_WT_idx002625,train,kcat,esmc,5,WT,2625,1.10.3.1,Marinomonas mediterranea,catechol,Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O,MAGFPGKEAGPPGGWRKCQEDESPENERHENFYAEIDDFAPSVLTPTGSDSGAGEEDDDGLYQVPTHWPPLMAPTGLSGERVPCRTQAAVTSNTGNSPGSRHTSCPFTLPRGAQPPAPAHQKPTAPTPKPRSRECGPSKTPDPFSWFRKTSCTEGGADSTSRSFMYQKGFEEGLAGLGLDDKSDCESEDESNFRRPSSHSALKQKNGGKGKPSGLFEHLAAHGREFSKLSKHAAQLKRLSGSVMNVLNLDDAQDTRQAKAQRKESMRVPIVTHLTNHVPVIKPACSLFLEGAPGVGKTTMLNHLKAVFGDLTIVVPEPMRYWTHVYENAIKAMHKNVTRARHGREDTSAEVLACQMKFTTPFRVLASRKRSLLVTESGARSVAPLDCWILHDRHLLSASVVFPLMLLRSQLLSYSDFIQVLATFTADPGDTIVWMKLNVEENMRRLKKRGRKHESGLDAGYLKSVNDAYHAVYCAWLLTQYFAPEDIVKVCAGLTTITTVCHQSHTPIIRSGVAEKLYKNSIFSVLKEVIQPFRADAVLLEVCLAFTRTLAYLQFVLVDLSEFQDDLPGCWTEIYMQALKNPAIRSQFFDWAGLSKVISDFERGNRD,0.01867,-1.7288556820509218,s^(-1),wildtype,SABIO, +train_WT_idx002626,train,kcat,esmc,5,WT,2626,1.10.3.1,Marinomonas mediterranea,"2,6-dimethoxyphenol",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MYETYHSGWIECITGSMFSGKSEELIRRLRRGIYAKQKVVVFKPAIDDRYHKEKVVSHNGNAIEAINISKASEIMTHDLTNVDVIGIDEVQFFDDEIVSIVEKLSADGHRVIVAGLDMDFRGEPFEPMPKLMAVSEQVTKLQAVCAVCGSSSSRTQRLINGKPAKIDDPIILVGANESYEPRCRAHHIVAPSDNNKEEL,1.48,0.17026171539495738,s^(-1),wildtype,SABIO, +train_WT_idx002628,train,kcat,esmc,5,WT,2628,1.10.3.1,Prunus armeniaca,"1,2,3-trihydroxybenzene",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MASYPGHQHASAFDQAARSRGHSNRRTALRPRRQQEATEVRPEQKMPTLLRVYIDGPHGMGKTTTTQLLVALGSRDDIVYVPEPMTYWRVLGASETIANIYTTQHRLDQGEISAGDAAVVMTSAQITIGMPYAVTDAVLAPHIGGEAGSSHAPPPALTLIFDRHPIAALLCYPAARYLMGSMTPQAVLAFVALIPPTLPGTNIVLGALPEDRHIDRLAKRQRPGERLDLAMLAAIRRVYGLLANTVRYLQGGGSWREDWGQLSGTAVPPQGAEPQSNAGPRPHIGDTLFTLFRAPELLAPNGDLYNVFAWALDVLAKRLRPMHVFILDYDQSPAGCRDALLQLTSGMIQTHVTTPGSIPTICDLARTFAREMGEAN,0.455,-0.3419886033428876,s^(-1),wildtype,SABIO, +train_WT_idx002629,train,kcat,esmc,5,WT,2629,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MASYPCHQHASAFDQAARSRGHSNRRTALRPRRQQEATEVRLEQKMPTLLRVYIDGPHGMGKTTTTQLLVALGSRDDIVYVPEPMTYWQVLGASETIANIYTTQHRLDQGEISAGDAAVVMTSAQITMGMPYAVTDAVLAPHVGGEAGSSHAPPPALTLIFDRHPIAALLCYPAARYLMGSMTPQAVLAFVALIPPTLPGTNIVLGALPEDRHIDRLAKRQRPGERLDLAMLAAIRRVYGLLANTVRYLQGGGSWWEDWGQLSGTAVPPQGAEPQSNAGPRPHIGDTLFTLFRAPELLAPNGDLYNVFAWALDVLAKRLRPMHVFILDYDQSPAGCRDALLQLTSGMVQTHVTTPGSIPTICDLARTFAREMGEAN,0.455,-0.3419886033428876,s^(-1),wildtype,SABIO, +train_WT_idx002630,train,kcat,esmc,5,WT,2630,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",N=c1nc(O)c2ncn(COC(CO)CO)c2[nH]1,MASYPGHQHASAFDQAARSRGHSNRRTALRPRRQQEATEVRPEQKMPTLLRVYIDGPHGMGKTTTTQLLVALGSRDDIVYVPEPMTYWRVLGASETIANIYTTQHRLDQGEISAGDAAVVMTSAQITIGMPYAVTDAVLAPHIGGEAGSSHAPPPALTLIFDRHPIAALLCYPAARYLMGSMTPQAVLAFVALIPPTLPGTNIVLGALPEDRHIDRLAKRQRPGERLDLAMLAAIRRVYGLLANTVRYLQGGGSWREDWGQLSGTAVPPQGAEPQSNAGPRPHIGDTLFTLFRAPELLAPNGDLYNVFAWALDVLAKRLRPMHVFILDYDQSPAGCRDALLQLTSGMIQTHVTTPGSIPTICDLARTFAREMGEAN,0.102,-0.9913998282380825,s^(-1),wildtype,SABIO, +train_WT_idx002632,train,kcat,esmc,5,WT,2632,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O,MIVTQIAGKIQVIFGPMFSGKTTELIRRIKRFNFANKKCLLIKYSKDTRYNDNIDKSFLVTHDKQNYQAFPCSILEDVKEQAQNYDVIGIDEGQFFPDVVQFSEDLANQGKTVIIAALDGTFQRKPFQSVIDLVSKAEYITKLTAVCMVCYNEAAFSKRIVESDDIELIGGIDKYISVCRGCYNSDQNEGNSTKPSKTARHSHSQSAPSVAPLAVNINPDDHLNNDY,7.5,0.8750612633917001,s^(-1),wildtype,SABIO, +train_WT_idx002633,train,kcat,esmc,5,WT,2633,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",[Mg+2],MNGGHIQLIIGPMFSGKSTELIRRVRRYQIAQYKCVTIKYSNDNRYGTGLWTHDKNNFEALEATKLCDVLESITDFSVIGIDEGQFFPDIVEFCERMANEGKIVIVAALDGTFQRKPFNNILNLIPLSEMVVKLTAVCMKCFKEASFSKRLGEETEIEIIGGNDMYQSVCRKCYIDS,0.2,-0.6989700043360187,s^(-1),wildtype,SABIO, +train_WT_idx002634,train,kcat,esmc,5,WT,2634,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSAMREKGDIIIGIDAGTSVLKAVAFDFSGRQIESAAVRNTYVTGDHGAVTQSLAQTWQDCARALRDLGAKLPGLAQRTAAIAVTGQGDGTWLVGKDNRPVGDAWIWLDARAASTVTRLAAGPMNRARFEATGTGLNTCQQGAQMAHMDTIAPELLDNAEAALHCKDWLYLNLTGVRATDPSEASFTFGNFRTRQYDDVVIEALGLQKRRNLLPEIIDGSQSQHPLSAEAAAATGLLAGTPVSLGYVDMAMTALGAGVCGGTAGAGCSTIGSTGVHMRAKPVADIHLNKEGTGYVIALPIPGIVTQVQTNMGATINIDWILQVAADLMSTPEKPVSLGDLIPRLDDWFNASRPGAILYHPYISEAGERGPFVNANARAGFIGLSSRDRFPELVRSVVEGLGMATRDCYAAMGEMPAELRITGGAARSKALRGTLSAAVNAPVRVSAREEAGAAGAAMMAAVAIGAYPAMDDCIAEWVEPLLGASEAPDAARAHQYEELFVAYREARLALAPVWDKLASGK,230.0,2.361727836017593,s^(-1),wildtype,SABIO, +train_WT_idx002635,train,kcat,esmc,5,WT,2635,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",N[C@@H](CO)C(=O)O,MNHIHEHLKLVPVDKIDLHETFEPLRLEKTKSSIEADDFIRHPILVTAMQHGRYMVIDGVHRYTSLKALGCKKVPVQEIHETQYSISTWQHKVPFGVWWETLQQEHRLPWTTETRQEAPFITMCHGDTEQYLYTKDLGEAHFQVWEKVVASYSGCCSVERIAQGTYPCLSQQDVLMKYQPLSYKEIEAVVHKGETVPAGVTRFNISGRCLNLQVPLALLKQDDDVEQLRNWKQFLADKFANMRCYTEKVYLVEQ,0.1666667,-0.778151163524756,s^(-1),wildtype,SABIO, +train_WT_idx002637,train,kcat,esmc,5,WT,2637,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MVIMEGFKIAMKVIDEIDKKIKPLIGWEKADEVVKIGADGTPTKRIDVIAENMAINILEKFSGGILISEEIGLKVVGDELEYIFILDPIDGTYNALKSIPIYSTSIAVAKIKGEDKKLIRENINNIDWIKSFIANKYTINDLYVGIVKNLATGDLYYAIKGEGSFLEKDGEKIKIETKNIKDLKEASVGLFVYGLSNDLLEFLKERKVRRVRLFGSMALEMCYVVSGALDAYINVNENSRLCDIAGAYVICREGNAIVTNKNGKPLNMKLHLMERTSLIVSNKYLHKKLIALFGNRWIIKPVKFGIVVREDKEEAINLAIEICKYLKDKNIPFCVEDFLRERVGGDKFDISAISHIIAIGGDGTILRASRLVNGETIPIIAVNMGKVGFLAEFCKDEVFEIIDKVIYGEYEIEKRSKLSCKIIKDNRVIKTPSALNEMVVITKNPAKILEFDVYVNDTLVENVRADGIIVSTPTGSTAYSLSAGGPIVEPNVDCFIISPICPFKLSSRPLVISASNRIKLKLKLEKPALLVIDGSVEYEINKDDELIFEKSDSYAYFVKGQSFYNKLSRCLGIK,424.0,2.6273658565927325,s^(-1),wildtype,SABIO, +train_WT_idx002639,train,kcat,esmc,5,WT,2639,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MAVFRSGLLVLTTPLASLAPRLASILTSAARLVNHTLYVHLQPGMSLEGPAQPQSSPVQATFEVLDFITHLYAGADVHRHLDVRILLTNIRTKSTFLPPLPTSVQNLAHPPEVVLTDFQTLDGSQYNPVKQQLVRYATSCYSCCPRLASVLLYSDYGIGEVPVEPLDVPLPSTIRPASPVAGSPKQPVRGYYRGAVGGTFDRLHNAHKVLLSVACILAQEQLVVGVADKDLLKSKLLPELLQPYTERVEHLSEFLVDIKPSLTFDVIPLLDPYGPAGSDPSLEFLVVSEETYRGGMAINRFRLENDLEELALYQIQLLKDLRHTENEEDKVSSSSFRQRMLGNLLRPPYERPELPTCLYVIGLTGISGSGKSSIAQRLKGLGAFVIDSDHLGHRAYAPGGPAYQPVVEAFGTDILHKDGIINRKVLGSRVFGNKKQLKILTDIMWPIIAKLAREEMDRAVAEGKRVCVIDAAVLLEAGWQNLVHEVWTAVIPETEAVRRIVERDGLSEAAAQSRLQSQMSGQQLVEQSHVVLSTLWEPHITQRQVEKAWALLQKRIPKTHQALD,14.2,1.1522883443830565,s^(-1),wildtype,SABIO, +train_WT_idx002640,train,kcat,esmc,5,WT,2640,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSMSNSLKKLSSCVLIDLDGTLINTDGVVGDILRKYLCKYGKQWDGRESLKIVGKTPVEAATTIVEDYELPCKVDEFNSEFYPLFSAQMDKIKSLPGANRLIRHLKCHGVPVALASNSSRANIESKISYHEGWKECFSVIVGSDEVSKGKPSPDIFLEAAKRLKKDPADCLVIEDSVPGVMAGKAAGTKVIAVPSLPKQTHLYTSADEVINSLLDIRLEKWGLPPFQDWIENTLPIDPWHIGGPVIKGFGRGSKVLGIPTANLSTKDYADELVEHPSGVYFGWAGLAKRGVFKMVMSIGWNPYFNNKEKTIEPWLLHDFTEDFYGEELRLIIVGYIRPEANFSSLESLIAKIHEDREVAEKALDLPSYAKFKGDPYLTK,0.583,-0.23433144524098592,s^(-1),wildtype,SABIO, +train_WT_idx002641,train,kcat,esmc,5,WT,2641,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",[Mg+2],MSMSNSLKKLSSCVLIDLDGTLINTDGVVGDILRKYLCKYGKQWDGRESLKIVGKTPVEAATTIVEDYELPCKVDEFNSEFYPLFSAQMDKIKSLPGANRLIRHLKCHGVPVALASNSSRANIESKISYHEGWKECFSVIVGSDEVSKGKPSPDIFLEAAKRLKKDPADCLVIEDSVPGVMAGKAAGTKVIAVPSLPKQTHLYTSADEVINSLLDIRLEKWGLPPFQDWIENTLPIDPWHIGGPVIKGFGRGSKVLGIPTANLSTKDYADELVEHPSGVYFGWAGLAKRGVFKMVMSIGWNPYFNNKEKTIEPWLLHDFTEDFYGEELRLIIVGYIRPEANFSSLESLIAKIHEDREVAEKALDLPSYAKFKGDPYLTK,0.443,-0.3535962737769304,s^(-1),wildtype,SABIO, +train_WT_idx002642,train,kcat,esmc,5,WT,2642,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",O=CC(O)CO,MSQFFFNQRTHLVSDVIDGAIIASPWNNLARLESDPAIRIVVRRDLNKNNVAVISGGGSGHEPAHVGFIGKGMLTAAVCGDVFASPSVDAVLTAIQAVTGEAGCLLIVKNYTGDRLNFGLAAEKARRLGYNVEMLIVGDDISLPDNKHPRGIAGTILVHKIAGYFAERGYNLATVLREAQYAASNTFSLGVALSSCHLPQETDAAPRHHPGHAELGMGIHGEPGASVIDTQNSAQVVNLMVDKLLAALPETGRLAVMINNLGGVSVAEMAIITRELASSPLHSRIDWLIGPASLVTALDMKGFSLTAIVLEESIEKALLTEVETSNWPTPVPPREITCVVSSHASARVEFQPSANALVAGIVELVTATLSDLETHLNALDAKVGDGDTGSTFAAAAREIASLLHRQQLPLNNLATLFALIGERLTVVMGGSSGVLMSIFFTAAGQKLEQGANVVEALNTGLAQMKFYGGADEGDRTMIDALQPALTSLLAQPKNLQAAFDAAQAGAERTCLSSKANAGRASYLSSESLLGNMDPGAQRLAMVFKALAESELG,5.166667,0.713210471469627,s^(-1),wildtype,SABIO, +train_WT_idx002643,train,kcat,esmc,5,WT,2643,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSQFFFNQRTHLVSDVIDGAIIASPWNNLARLESDPAIRIVVRRDLNKNNVAVISGGGSGHEPAHVGFIGKGMLTAAVCGDVFASPSVDAVLTAIQAVTGEAGCLLIVKNYTGDRLNFGLAAEKARRLGYNVEMLIVGDDISLPDNKHPRGIAGTILVHKIAGYFAERGYNLATVLREAQYAASNTFSLGVALSSCHLPQETDAAPRHHPGHAELGMGIHGEPGASVIDTQNSAQVVNLMVDKLLAALPETGRLAVMINNLGGVSVAEMAIITRELASSPLHSRIDWLIGPASLVTALDMKGFSLTAIVLEESIEKALLTEVETSNWPTPVPPREITCVVSSHASARVEFQPSANALVAGIVELVTATLSDLETHLNALDAKVGDGDTGSTFAAAAREIASLLHRQQLPLNNLATLFALIGERLTVVMGGSSGVLMSIFFTAAGQKLEQGANVVEALNTGLAQMKFYGGADEGDRTMIDALQPALTSLLAQPKNLQAAFDAAQAGAERTCLSSKANAGRASYLSSESLLGNMDPGAQRLAMVFKALAESELG,5.0,0.6989700043360189,s^(-1),wildtype,SABIO, +train_WT_idx002644,train,kcat,esmc,5,WT,2644,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MEEKQILCVGLVVLDVISLVDKYPKEDSEIRCLSQRWQRGGNASNSCTVLSLLGAPCAFMGSMAPGHVADFLVADFRRRGVDVSQVAWQSKGDTPSSCCIINNSNGNRTIVLHDTSLPDVSATDFEKVDLTQFKWIHIEGRNASEQVKMLQRIDAHNTRQPPEQKIRVSVEVEKPREELFQLFGYGDVVFVSKDVAKHLGFQSAEEALRGLYGRVRKGAVLVCAWAEEGADALGPDGKLLHSDAFPPPRVVDTLGAGDTFNASVIFSLSQGRSVQEALRFGCQVAGKKCGLQGFDGIV,9.649999999999999,0.9845273133437925,s^(-1),wildtype,SABIO, +train_WT_idx002645,train,kcat,esmc,5,WT,2645,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",OC1OC[C@@H](O)[C@@H](O)[C@H]1O,MEEKQILCVGLVVLDVISLVDKYPKEDSEIRCLSQRWQRGGNASNSCTVLSLLGAPCAFMGSMAPGHVADFLVADFRRRGVDVSQVAWQSKGDTPSSCCIINNSNGNRTIVLHDTSLPDVSATDFEKVDLTQFKWIHIEGRNASEQVKMLQRIDAHNTRQPPEQKIRVSVEVEKPREELFQLFGYGDVVFVSKDVAKHLGFQSAEEALRGLYGRVRKGAVLVCAWAEEGADALGPDGKLLHSDAFPPPRVVDTLGAGDTFNASVIFSLSQGRSVQEALRFGCQVAGKKCGLQGFDGIV,1.55,0.1903316981702915,s^(-1),wildtype,SABIO, +train_WT_idx002646,train,kcat,esmc,5,WT,2646,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",OCC1(O)OC[C@H](O)[C@@H](O)[C@@H]1O,MEEKQILCVGLVVLDVISLVDKYPKEDSEIRCLSQRWQRGGNASNSCTVLSLLGAPCAFMGSMAPGHVADFLVADFRRRGVDVSQVAWQSKGDTPSSCCIINNSNGNRTIVLHDTSLPDVSATDFEKVDLTQFKWIHIEGRNASEQVKMLQRIDAHNTRQPPEQKIRVSVEVEKPREELFQLFGYGDVVFVSKDVAKHLGFQSAEEALRGLYGRVRKGAVLVCAWAEEGADALGPDGKLLHSDAFPPPRVVDTLGAGDTFNASVIFSLSQGRSVQEALRFGCQVAGKKCGLQGFDGIV,5.85,0.7671558660821804,s^(-1),wildtype,SABIO, +train_WT_idx002647,train,kcat,esmc,5,WT,2647,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKTKFCTGGEAEPSPLGLLLSCGSGSAAPAPGVGQQRDAASDLESKQLGGQQPPLALPPPPPLPLPLPLPQPPPPQPPADEQPEPRTRRRAYLWCKEFLPGAWRGLREDEFHISVIRGGLSNMLFQCSLPDTTATLGDEPRKVLLRLYGAILQMRSCNKEGSEQAQKENEFQGAEAMVLESVMFAILAERSLGPKLYGIFPQGRLEQFIPSRRLDTEELSLPDISAEIAEKMATFHGMKMPFNKEPKWLFGTMEKYLKEVLRIKFTEESRIKKLHKLLSYNLPLELENLRSLLESTPSPVVFCHNDCQEGNILLLEGRENSEKQKLMLIDFEYSSYNYRGFDIGNHFCEWMYDYSYEKYPFFRANIRKYPTKKQQLHFISSYLPAFQNDFENLSTEEKSIIKEEMLLEVNRFALASHFLWGLWSIVQAKISSIEFGYMDYAQARFDAYFHQKRKLGV,18.6,1.2695129442179163,s^(-1),wildtype,SABIO, +train_WT_idx002648,train,kcat,esmc,5,WT,2648,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKVGIDAGGTLIKIVQEQDNQRTFKTELTKNIDQVVEWLNQQQIEKLCLTGGNAGVIAENINIPAQIFVEFDAASQGLGILLKEQGHDLADYIFANVGTGTSLHYFDGQSQRRVGGIGTGGGMIQGLGYLLSQITDYKQLTDMAQHGDRNTIDLKVRHIYKDTEPPIPGDLTAANFGHVLHHLDADFTPSNKLAAVIGVVGEVVTTMAITVAREFKTENIVYIGSSFHNNALLRKVVEDYTVLRGCKPYYVENGAFSGAIGALYLEK,165.2833335,2.218229063287696,s^(-1),wildtype,SABIO, +train_WT_idx002649,train,kcat,esmc,5,WT,2649,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",CC(C)(CO)[C@@H](O)C(O)=NCCC(=O)[O-],MYLLVDVGNTHSVFSITEDGKTFRRWRLSTGVFQTEDELFSHLHPLLGDAMREIKGIGVASVVPTQNTVIERFSQKYFHISPIWVKAKNGCVKWNVKNPSEVGADRVANVVAFVKEYGKNGIIIDMGTATTVDLVVNGSYEGGAILPGFFMMVHSLFRGTAKLPLVEVKPADFVVGKDTEENIRLGVVNGSVYALEGIIGRIKEVYGDLPVVLTGGQSKIVKDMIKHEIFDEDLTIKGVYHFCFGD,0.29,-0.5376020021010439,s^(-1),wildtype,SABIO, +train_WT_idx002650,train,kcat,esmc,5,WT,2650,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MLLVIDVGNTNTVLGVYHDGKLEYHWRIETSRHKTEDEFGMILRSLFDHSGLMFEQIDGIIISSVVPPIMFALERMCTKYFHIEPQIVGPGMKTGLNIKYDNPKEVGADRIVNAVAAIHLYGNPLIVVDFGTATTYCYIDENKQYMGGAIAPGITISTEALYSRAAKLPRIEITRPDNIIGKNTVSAMQSGILFGYVGQVEGIVKRMKWQAKQEPKVIATGGLAPLIANESDCIDIVDPFLTLKGLELIYERNRVGSV,2.105,0.3232521001716871,s^(-1),wildtype,SABIO, +train_WT_idx002652,train,kcat,esmc,5,WT,2652,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",CCCCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)CO,MKVGIDAGGTLIKIVQEQDNQRTFKTELTKNIDQVVEWLNQQQIEKLCLTGGNAGVIAENINIPAQIFVEFDAASQGLGILLKEQGHDLADYIFANVGTGTSLHYFDGQSQRRVGGIGTGGGMIQGLGYLLSQITDYKQLTDMAQHGDRNTIDLKVRHIYKDTEPPIPGDLTAANFGHVLHHLDADFTPSNKLAAVIGVVGEVVTTMAITVAREFKTENIVYIGSSFHNNALLRKVVEDYTVLRGCKPYYVENGAFSGAIGALYLEK,0.15,-0.8239087409443188,s^(-1),wildtype,SABIO, +train_WT_idx002653,train,kcat,esmc,5,WT,2653,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",CC(C)(CO)[C@@H](O)C(O)=NCCC(=O)[O-],MSRLSEPSPYVEFDRRQWRALRMSTPLALTEEELVGLRGLGEQIDLLEVEEVYLPLARLIHLQVAARQRLFAATAEFLGEPQQNPDRPVPFIIGVAGSVAVGKSTTARVLQALLARWDHHPRVDLVTTDGFLYPNAELQRRNLMHRKGFPESYNRRALMRFVTSVKSGSDYACAPVYSHLHYDIIPGAEQVVRHPDILILEGLNVLQTGPTLMVSDLFDFSLYVDARIEDIEQWYVSRFLAMRTTAFADPESHFHHYAAFSDSQAVVAAREIWRTINRPNLVENILPTRPRATLVLRKDADHSINRLRLRKL,0.411,-0.38615817812393083,s^(-1),wildtype,SABIO, +train_WT_idx002654,train,kcat,esmc,5,WT,2654,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",CC(C)(CO)[C@@H](O)C(O)=NCCC(=O)[O-],MSIKEQTLMTPYLQFDRNQWAALRDSVPMTLSEDEIARLKGINEDLSLEEVAEIYLPLSRLLNFYISSNLRRQAVLEQFLGTNGQRIPYIISIAGSVAVGKSTTARVLQALLSRWPEHRRVELITTDGFLHPNQVLKERGLMKKKGFPESYDMHRLVKFVSDLKSGVPNVTAPVYSHLIYDVIPDGDKTVVQPDILILEGLNVLQSGMDYPHDPHHVFVSDFVDFSIYVDAPEDLLQTWYINRFLKFREGAFTDPDSYFHNYAKLTKEEAIKTAMTLWKEINWLNLKQNILPTRERASLILTKSANHAVEEVRLRK,0.071,-1.1487416512809248,s^(-1),wildtype,SABIO, +train_WT_idx002655,train,kcat,esmc,5,WT,2655,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSIKEQTLMTPYLQFDRNQWAALRDSVPMTLSEDEIARLKGINEDLSLEEVAEIYLPLSRLLNFYISSNLRRQAVLEQFLGTNGQRIPYIISIAGSVAVGKSTTARVLQALLSRWPEHRRVELITTDGFLHPNQVLKERGLMKKKGFPESYDMHRLVKFVSDLKSGVPNVTAPVYSHLIYDVIPDGDKTVVQPDILILEGLNVLQSGMDYPHDPHHVFVSDFVDFSIYVDAPEDLLQTWYINRFLKFREGAFTDPDSYFHNYAKLTKEEAIKTAMTLWKEINWLNLKQNILPTRERASLILTKSANHAVEEVRLRK,1.14,0.05690485133647256,s^(-1),wildtype,SABIO, +train_WT_idx002656,train,kcat,esmc,5,WT,2656,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Cc1ncc(CO)c(C=O)c1O,MSMHKALTIAGSDSSGGAGIQADLKTFQEKNVYGMTALTVIVAMDPNNSWNHQVFPIDTDTIRAQLATITDGIGVDAMKTGMLPTVDIIELAAKTIKEKQLKNVVIDPVMVCKGANEVLYPEHAQALREQLAPLATVITPNLFEASQLSGMDELKTVDDMIEAAKKIHALGAQYVVITGGGKLKHEKAVDVLYDGETAEVLESEMIDTPYTHGAGCTFSAAVTAELAKGAEVKEAIYAAKEFITAAIKESFPLNQYVGPTKHSALRLNQQS,0.032,-1.494850021680094,s^(-1),wildtype,SABIO, +train_WT_idx002657,train,kcat,esmc,5,WT,2657,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",N[C@@H](CCO)C(=O)O,MKVRVKAPCTSANLGVGFDVFGLCLKEPYDVIEVEAIDDKEIIIEVDDKNIPTDPDKNVAGIVAKKMIDDFNIGKGVKITIKKGVKAGSGLGSSAASSAGTAYAINELFKLNLDKLKLVDYASYGELASSGAKHADNVAPAIFGGFTMVTNYEPLEVLHIPIDFKLDILIAIPNISINTKEAREILPKAVGLKDLVNNVGKACGMVYALYNKDKSLFGRYMMSDKVIEPVRGKLIPNYFKIKEEVKDKVYGITISGSGPSIIAFPKEEFIDEVENILRDYYENTIRTEVGKGVEVV,28.0,1.4471580313422192,s^(-1),wildtype,SABIO, +train_WT_idx002658,train,kcat,esmc,5,WT,2658,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",N[C@@H](CCO)C(=O)O,MVKVYAPASSANMSVGFDVLGAAVTPVDGALLGDVVTVEAAETFSLNNLGRFADKLPSEPRENIVYQCWERFCQELGKQIPVAMTLEKNMPIGSGLGSSACSVVAALMAMNEHCGKPLNDTRLLALMGELEGRISGSIHYDNVAPCFLGGMQLMIEENDIISQQVPGFDEWLWVLAYPGIKVSTAEARAILPAQYRRQDCIAHGRHLAGFIHACYSRQPELAAKLMKDVIAEPYRERLLPGFRQARQAVAEIGAVASGISGSGPTLFALCDKPETAQRVADWLGKNYLQNQEGFVHICRLDTAGARVLEN,18.3,1.2624510897304295,s^(-1),wildtype,SABIO, +train_WT_idx002659,train,kcat,esmc,5,WT,2659,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",N[C@H](CCO)C(=O)O,MVKVYAPASSANMSVGFDVLGAAVTPVDGALLGDVVTVEAAETFSLNNLGRFADKLPSEPRENIVYQCWERFCQELGKQIPVAMTLEKNMPIGSGLGSSACSVVAALMAMNEHCGKPLNDTRLLALMGELEGRISGSIHYDNVAPCFLGGMQLMIEENDIISQQVPGFDEWLWVLAYPGIKVSTAEARAILPAQYRRQDCIAHGRHLAGFIHACYSRQPELAAKLMKDVIAEPYRERLLPGFRQARQAVAEIGAVASGISGSGPTLFALCDKPETAQRVADWLGKNYLQNQEGFVHICRLDTAGARVLEN,8.3,0.919078092376074,s^(-1),wildtype,SABIO, +train_WT_idx002661,train,kcat,esmc,5,WT,2661,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",CCOC(=O)[C@@H](N)CCO,MVKVYAPASSANMSVGFDVLGAAVTPVDGALLGDVVTVEAAETFSLNNLGRFADKLPSEPRENIVYQCWERFCQELGKQIPVAMTLEKNMPIGSGLGSSACSVVAALMAMNEHCGKPLNDTRLLALMGELEGRISGSIHYDNVAPCFLGGMQLMIEENDIISQQVPGFDEWLWVLAYPGIKVSTAEARAILPAQYRRQDCIAHGRHLAGFIHACYSRQPELAAKLMKDVIAEPYRERLLPGFRQARQAVAEIGAVASGISGSGPTLFALCDKPETAQRVADWLGKNYLQNQEGFVHICRLDTAGARVLEN,13.6,1.1335389083702174,s^(-1),wildtype,SABIO, +train_WT_idx002662,train,kcat,esmc,5,WT,2662,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",CC(C)OC(=O)[C@@H](N)CCO,MVKVYAPASSANMSVGFDVLGAAVTPVDGALLGDVVTVEAAETFSLNNLGRFADKLPSEPRENIVYQCWERFCQELGKQIPVAMTLEKNMPIGSGLGSSACSVVAALMAMNEHCGKPLNDTRLLALMGELEGRISGSIHYDNVAPCFLGGMQLMIEENDIISQQVPGFDEWLWVLAYPGIKVSTAEARAILPAQYRRQDCIAHGRHLAGFIHACYSRQPELAAKLMKDVIAEPYRERLLPGFRQARQAVAEIGAVASGISGSGPTLFALCDKPETAQRVADWLGKNYLQNQEGFVHICRLDTAGARVLEN,13.6,1.1335389083702174,s^(-1),wildtype,SABIO, +train_WT_idx002664,train,kcat,esmc,5,WT,2664,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MVKVYAPASSANMSVGFDVLGAAVTPVDGALLGDVVTVEAAETFSLNNLGRFADKLPSEPRENIVYQCWERFCQELGKQIPVAMTLEKNMPIGSGLGSSACSVVAALMAMNEHCGKPLNDTRLLALMGELEGRISGSIHYDNVAPCFLGGMQLMIEENDIISQQVPGFDEWLWVLAYPGIKVSTAEARAILPAQYRRQDCIAHGRHLAGFIHACYSRQPELAAKLMKDVIAEPYRERLLPGFRQARQAVAEIGAVASGISGSGPTLFALCDKPETAQRVADWLGKNYLQNQEGFVHICRLDTAGARVLEN,0.016,-1.7958800173440752,s^(-1),wildtype,SABIO, +train_WT_idx002665,train,kcat,esmc,5,WT,2665,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSIQENISSLQLRSWVSKSQRDLAKSILIGAPGGPAGYLRRASVAQLTQELGTAFFQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSIIATIGPASRSVERLKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESFAGSPLSYRPVAIALDTKGPEIRTGILQGGPESEVELVKGSQVLVTVDPAFRTRGNANTVWVDYPNIVRVVPVGGRIYIDDGLISLVVQKIGPEGLVTQVENGGVLGSRKGVNLPGAQVDLPGLSEQDVRDLRFGVEHGVDIVFASFVRKASDVAAVRAALGPEGHGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGIEIPAEKVFLAQKMMIGRCNLAGKPVVCATQMLESMITKPRPTRAETSDVANAVLDGADCIMLSGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELRRAAPLSRDPTEVTAIGAVEAAFKCCAAAIIVLTTTGRSAQLLSRYRPRAAVIAVTRSAQAARQVHLCRGVFPLLYREPPEAIWADDVDRRVQFGIESGKLRGFLRVGDLVIVVTGWRPGSGYTNIMRVLSIS,355.0,2.550228353055094,s^(-1),wildtype,SABIO, +train_WT_idx002666,train,kcat,esmc,5,WT,2666,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSIQENISSLQLRSWVSKSQRDLAKSILIGAPGGPAGYLRRASVAQLTQELGTAFFQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSIIATIGPASRSVERLKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESFAGSPLSYRPVAIALDTKGPEIRTGILQGGPESEVELVKGSQVLVTVDPAFRTRGNANTVWVDYPNIVRVVPVGGRIYIDDGLISLVVQKIGPEGLVTQVENGGVLGSRKGVNLPGAQVDLPGLSEQDVRDLRFGVEHGVDIVFASFVRKASDVAAVRAALGPEGHGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGIEIPAEKVFLAQKMMIGRCNLAGKPVVCATQMLESMITKPRPTRAETSDVANAVLDGADCIMLSGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELRRAAPLSRDPTEVTAIGAVEAAFKCCAAAIIVLTTTGRSAQLLSRYRPRAAVIAVTRSAQAARQVHLCRGVFPLLYREPPEAIWADDVDRRVQFGIESGKLRGFLRVGDLVIVVTGWRPGSGYTNIMRVLSIS,349.0,2.5428254269591797,s^(-1),wildtype,SABIO, +train_WT_idx002667,train,kcat,esmc,5,WT,2667,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",O=P(O)(O)OC[C@H]1O[C@@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O,MSIQENISSLQLRSWVSKSQRDLAKSILIGAPGGPAGYLRRASVAQLTQELGTAFFQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSIIATIGPASRSVERLKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESFAGSPLSYRPVAIALDTKGPEIRTGILQGGPESEVELVKGSQVLVTVDPAFRTRGNANTVWVDYPNIVRVVPVGGRIYIDDGLISLVVQKIGPEGLVTQVENGGVLGSRKGVNLPGAQVDLPGLSEQDVRDLRFGVEHGVDIVFASFVRKASDVAAVRAALGPEGHGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGIEIPAEKVFLAQKMMIGRCNLAGKPVVCATQMLESMITKPRPTRAETSDVANAVLDGADCIMLSGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELRRAAPLSRDPTEVTAIGAVEAAFKCCAAAIIVLTTTGRSAQLLSRYRPRAAVIAVTRSAQAARQVHLCRGVFPLLYREPPEAIWADDVDRRVQFGIESGKLRGFLRVGDLVIVVTGWRPGSGYTNIMRVLSIS,64.9,1.8122446968003694,s^(-1),wildtype,SABIO, +train_WT_idx002668,train,kcat,esmc,5,WT,2668,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",C=C(OP(=O)(O)O)C(=O)O,MSRLERLTSLNVVAGSDLRRTSIIGTIGPKTNNPETLVALRKAGLNIVRMNFSHGSYEYHKSVIDNARKSEELYPGRPLAIALDTKGPEIRTGTTTNDVDYPIPPNHEMIFTTDDKYAKACDDKIMYVDYKNITKVISAGRIIYVDDGVLSFQVLEVVDDKTLKVKALNAGKICSHKGVNLPGTDVDLPALSEKDKEDLRFGVKNGVHMVFASFIRTANDVLTIREVLGEQGKDVKIIVKIENQQGVNNFDEILKVTDGVMVARGDLGIEIPAPEVLAVQKKLIAKSNLAGKPVICATQMLESMTYNPRPTRAEVSDVGNAILDGADCVMLSGETAKGNYPINAVTTMAETAVIAEQAIAYLPNYDDMRNCTPKPTSTTETVAASAVAAVFEQKAKAIIVLSTSGTTPRLVSKYRPNCPIILVTRCPRAARFSHLYRGVFPFVFEKEPVSDWTDDVEARINFGIEKAKEFGILKKGDTYVSIQGFKAGAGHSNTLQVSTV,188.0,2.27415784926368,s^(-1),wildtype,SABIO, +train_WT_idx002670,train,kcat,esmc,5,WT,2670,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",O=P(O)(O)OC[C@H]1O[C@@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O,MKKTKIVCTIGPKTESEEMLAKMLDAGMNVMRLNFSHGDYAEHGQRIQNLRNVMSKTGKTAAILLDTKGPEIRTMKLEGGNDVSLKAGQTFTFTTDKSVIGNSEMVAVTYEGFTTDLSVGNTVLVDDGLIGMEVTAIEGNKVICKVLNNGDLGENKGVNLPGVSIALPALAEKDKQDLIFGCEQGVDFVAASFIRKRSDVIEIREHLKAHGGENIHIISKIENQEGLNNFDEILEASDGIMVARGDLGVEIPVEEVIFAQKMMIEKCIRARKVVITATQMLDSMIKNPRPTRAEAGDVANAILDGTDAVMLSGESAKGKYPLEAVSIMATICERTDRVMNSRLEFNNDNRKLRITEAVCRGAVETAEKLDAPLIVVATQGGKSARAVRKYFPDATILALTTNEKTAHQLVLSKGVVPQLVKEITSTDDFYRLGKELALQSGLAHKGDVVVMVSGALVPSGTTNTASVHVL,160.0,2.204119982655925,s^(-1),wildtype,SABIO, +train_WT_idx002671,train,kcat,esmc,5,WT,2671,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",O=P(O)(O)OC[C@H]1O[C@@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O,MSRLERLTSLNVVAGSDLRRTSIIGTIGPKTNNPETLVALRKAGLNIVRMNFSHGSYEYHKSVIDNARKSEELYPGRPLAIALDTKGPEIRTGTTTNDVDYPIPPNHEMIFTTDDKYAKACDDKIMYVDYKNITKVISAGRIIYVDDGVLSFQVLEVVDDKTLKVKALNAGKICSHKGVNLPGTDVDLPALSEKDKEDLRFGVKNGVHMVFASFIRTANDVLTIREVLGEQGKDVKIIVKIENQQGVNNFDEILKVTDGVMVARGDLGIEIPAPEVLAVQKKLIAKSNLAGKPVICATQMLESMTYNPRPTRAEVSDVGNAILDGADCVMLSGETAKGNYPINAVTTMAETAVIAEQAIAYLPNYDDMRNCTPKPTSTTETVAASAVAAVFEQKAKAIIVLSTSGTTPRLVSKYRPNCPIILVTRCPRAARFSHLYRGVFPFVFEKEPVSDWTDDVEARINFGIEKAKEFGILKKGDTYVSIQGFKAGAGHSNTLQVSTV,195.0,2.290034611362518,s^(-1),wildtype,SABIO, +train_WT_idx002672,train,kcat,esmc,5,WT,2672,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSRLERLTSLNVVAGSDLRRTSIIGTIGPKTNNPETLVALRKAGLNIVRMNFSHGSYEYHKSVIDNARKSEELYPGRPLAIALDTKGPEIRTGTTTNDVDYPIPPNHEMIFTTDDKYAKACDDKIMYVDYKNITKVISAGRIIYVDDGVLSFQVLEVVDDKTLKVKALNAGKICSHKGVNLPGTDVDLPALSEKDKEDLRFGVKNGVHMVFASFIRTANDVLTIREVLGEQGKDVKIIVKIENQQGVNNFDEILKVTDGVMVARGDLGIEIPAPEVLAVQKKLIAKSNLAGKPVICATQMLESMTYNPRPTRAEVSDVGNAILDGADCVMLSGETAKGNYPINAVTTMAETAVIAEQAIAYLPNYDDMRNCTPKPTSTTETVAASAVAAVFEQKAKAIIVLSTSGTTPRLVSKYRPNCPIILVTRCPRAARFSHLYRGVFPFVFEKEPVSDWTDDVEARINFGIEKAKEFGILKKGDTYVSIQGFKAGAGHSNTLQVSTV,20.146,1.3041888296148432,s^(-1),wildtype,SABIO, +train_WT_idx002673,train,kcat,esmc,5,WT,2673,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",[Mg+2],MDPNSTVSGDGQATAAIEHRSFARIGFLGNPSDVYFGRTISLTIGNFWASVKLEPSEHLVIKPHPFHDLVQFTSLDHLLNRLQNEGYYGGVRLLMAICKVFRNYCKENDIQLHQANFSLSYDTNIPRQTGLSGSSAIVSAALNCLLDFYNVRHLIKVQVRPNIVLSAEKELGIVAGLQDRVAQVYGGLVHMDFSKEHMDKLGHGIYTPMDISLLPPLHLIYAENPSDSGKVHSMVRQRWLDGDEFIISSMKEVGSLAEEGRTALLNKDHSKLVELMNLNFDIRRRMFGDECLGAMNIEMVEVARRVGAASKFTGSGGAVVVFCPEGPSQVKLLEEECRKAGFTLQPVKIAPSCLNDSDIQTL,8.5,0.9294189257142927,s^(-1),wildtype,SABIO, +train_WT_idx002674,train,kcat,esmc,5,WT,2674,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Cc1ncc(CO)c(=N)[nH]1,MSMHKALTIAGSDSSGGAGIQADLKTFQEKNVYGMTALTVIVAMDPNNSWNHQVFPIDTDTIRAQLATITDGIGVDAMKTGMLPTVDIIELAAKTIKEKQLKNVVIDPVMVCKGANEVLYPEHAQALREQLAPLATVITPNLFEASQLSGMDELKTVDDMIEAAKKIHALGAQYVVITGGGKLKHEKAVDVLYDGETAEVLESEMIDTPYTHGAGCTFSAAVTAELAKGAEVKEAIYAAKEFITAAIKESFPLNQYVGPTKHSALRLNQQS,0.36,-0.44369749923271273,s^(-1),wildtype,SABIO, +train_WT_idx002675,train,kcat,esmc,5,WT,2675,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MQKQHNVVAGVDMGATHIRFCLRTAEGETLHCEKKRTAEVIAPGLVSGIGEMIDEQLRRFNARCHGLVMGFPALVSKDKRTIISTPNLPLTAADLYDLADKLENTLNCPVEFSRDVNLQLSWDVVENRLTQQLVLAAYLGTGMGFAVWMNGAPWTGAHGVAGELGHIPLGDMTQHCACGNPGCLETNCSGMALRRWYEQQPRNYPLRDLFVHAENAPFVQSLLENAARAIATSINLFDPDAVILGGGVMDMPAFPRETLVAMTQKYLRRPLPHQVVRFIAASSSDFNGAQGAAILAHQRFLPQFCAKAP,47.0,1.6720978579357175,s^(-1),wildtype,SABIO, +train_WT_idx002676,train,kcat,esmc,5,WT,2676,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",O=CC[C@@H](O)[C@H](O)[C@H](O)CO,MQKQHNVVAGVDMGATHIRFCLRTAEGETLHCEKKRTAEVIAPGLVSGIGEMIDEQLRRFNARCHGLVMGFPALVSKDKRTIISTPNLPLTAADLYDLADKLENTLNCPVEFSRDVNLQLSWDVVENRLTQQLVLAAYLGTGMGFAVWMNGAPWTGAHGVAGELGHIPLGDMTQHCACGNPGCLETNCSGMALRRWYEQQPRNYPLRDLFVHAENAPFVQSLLENAARAIATSINLFDPDAVILGGGVMDMPAFPRETLVAMTQKYLRRPLPHQVVRFIAASSSDFNGAQGAAILAHQRFLPQFCAKAP,1.5,0.17609125905568124,s^(-1),wildtype,SABIO, +train_WT_idx002677,train,kcat,esmc,5,WT,2677,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O,MQKQHNVVAGVDMGATHIRFCLRTAEGETLHCEKKRTAEVIAPGLVSGIGEMIDEQLRRFNARCHGLVMGFPALVSKDKRTIISTPNLPLTAADLYDLADKLENTLNCPVEFSRDVNLQLSWDVVENRLTQQLVLAAYLGTGMGFAVWMNGAPWTGAHGVAGELGHIPLGDMTQHCACGNPGCLETNCSGMALRRWYEQQPRNYPLRDLFVHAENAPFVQSLLENAARAIATSINLFDPDAVILGGGVMDMPAFPRETLVAMTQKYLRRPLPHQVVRFIAASSSDFNGAQGAAILAHQRFLPQFCAKAP,0.5,-0.3010299956639812,s^(-1),wildtype,SABIO, +train_WT_idx002678,train,kcat,esmc,5,WT,2678,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MYYGFDIGGTKIALGVFDSGRQLQWEKRVPTPRDSYDAFLDAVCELVAEADQRFGCKGSVGIGIPGMPETEDGTLYAANVPAASGKPLRADLSARLDRDVRLDNDANCFALSEAWDDEFTQYPLVMGLILGTGVGGGLIFNGKPITGKSYITGEFGHMRLPVDALTMMGLDFPLRRCGCGQHGCIENYLSGRGFAWLYQHYYHQPLQAPEIIALYDQGDEQARAHVERYLDLLAVCLGNILTIVDPDLVVIGGGLSNFPAITTQLADRLPRHLLPVARVPRIERARHGDAGGMRGAAFLHLTD,9.2,0.9637878273455552,s^(-1),wildtype,SABIO, +train_WT_idx002679,train,kcat,esmc,5,WT,2679,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MYYGFDIGGTKIALGVFDSGRQLQWEKRVPTPRDSYDAFLDAVCELVAEADQRFGCKGSVGIGIPGMPETEDGTLYAANVPAASGKPLRADLSARLDRDVRLDNDANCFALSEAWDDEFTQYPLVMGLILGTGVGGGLIFNGKPITGKSYITGEFGHMRLPVDALTMMGLDFPLRRCGCGQHGCIENYLSGRGFAWLYQHYYHQPLQAPEIIALYDQGDEQARAHVERYLDLLAVCLGNILTIVDPDLVVIGGGLSNFPAITTQLADRLPRHLLPVARVPRIERARHGDAGGMRGAAFLHLTD,9.2,0.9637878273455552,s^(-1),wildtype,SABIO, +train_WT_idx002680,train,kcat,esmc,5,WT,2680,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MYYGLDIGGTKIELAIFDTQLALQDKWRLSTPGQDYSAFMATLAEQIEKADQQCGERGTVGIALPGVVKADGTVISSNVPCLNQRRVAHDLAQLLNRTVAIGNDCRCFALSEAVLGVGRGYSRVLGMILGTGTGGGLCIDGKLYLGANRLAGEFGHQGVSANVACRHQLPLYVCGCGLEGCAETYVSGTGLGRLYQDIAGQTADTFAWLNALRCNDPLAIKTFDTYMDILGSLMASLVLAMDPDIIVLGGGLSEVEEILAALPQATKAHLFDGVTLPQFKLADFGSASGVRGAALLGHGLDAGISYEA,7.1,0.8512583487190752,s^(-1),wildtype,SABIO, +train_WT_idx002681,train,kcat,esmc,5,WT,2681,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",CC(O)=N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,MTETSISGLRGPKSMYFMEIVDVSSQESSVLSSIVESFTSAVSASNLGVYSDEVLCDIKSSLKENSPITMLPNYNVSPTGDEHGQYLVIDLGGSTLRIAVVDISKPHPNLSRSERITIVVEKSWIIGNDFKRIDGEFFKYIGSKINEILMGQNVIDVKSVINTGITWSFPLETTDYNRGKIKHVSKGYTVGEDIYDKDLKMVLEDTLRQEYGLTLDVQSILNDSLAVYSAGCFIDSKMKLAMVLGTGINMCCSLKRSSDIHPSKMLADATLFNCELSLFGQNLCKDFATKYDIIIDKRFAGLSHHFKTFMEPDPITKTLFQPHELMTSGRYLPELTRLVVVDLIEAGEIFQNVDHQQMYQEYGGFSGELICFVHENDDYDDIHDKLCKAYGWTTVGLSDIVCLKEVVSCIIKRAAFIVANAIIAFFKLLGSDELGGDVTIGYVGSVLNYFHKYRRLIVEYVNSAEEAKGIKVDLKLIENSSIIGAAIGAAYHK,107.8,2.03261876085072,s^(-1),wildtype,SABIO, +train_WT_idx002682,train,kcat,esmc,5,WT,2682,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MAALRQPQVAELLAEARRAFREEFGAEPELAVSAPGRVNLIGEHTDYNQGLVLPMALELMTVLVGSPRKDGLVSLLTTSEGADEPQRLQFPLPTAQRSLEPGTPRWANYVKGVIQYYPAAPLPGFSAVVVSSVPLGGGLSSSASLEVATYTFLQQLCPDSGTIAARAQVCQQAEHSFAGMPCGIMDQFISLMGQKGHALLIDCRSLETSLVPLSDPKLAVLITNSNVRHSLASSEYPVRRRQCEEVARALGKESLREVQLEELEAARDLVSKEGFRRARHVVGEIRRTAQAAAALRRGDYRAFGRLMVESHRSLRDDYEVSCPELDQLVEAALAVPGVYGSRMTGGGFGGCTVTLLEASAAPHAMRHIQEHYGGTATFYLSQAADGAKVLCL,8.7,0.9395192526186185,s^(-1),wildtype,SABIO, +train_WT_idx002685,train,kcat,esmc,5,WT,2685,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",CC(O)=N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,MTTLAIDIGGTKLAAALIGADGQIRDRRELPTPASQTPEALRDALSALVSPLQAHAQRVAIASTGIIRDGSLLALNPHNLGGLLHFPLVKTLEQLTNLPTIAINDAQAAAWAEFQALDGDITDMVFITVSTGVGGGVVSGCKLLTGPGGLAGHIGHTLADPHGPVCGCGRTGCVEAIASGRGIAAAAQGELAGADAKTIFTRAGQGDEQAQQLIHRSARTLARLIADIKATTDCQCVVVGGSVGLAEGYLALVETYLAQEPAAFHVDLLAAHYRHDAGLLGAALLAQGEKL,69.5,1.841984804590114,s^(-1),wildtype,SABIO, +train_WT_idx002686,train,kcat,esmc,5,WT,2686,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1,MEGKAYALASGTIINAIATGKGSAFGLDLKVYAKVKLIDDGKNKIEGKVLDNPNIKPNLIVRCVKNTLDYFGLNYSAYVETKTEIPIKSGLSSSSATSNAVVLATFDALGEKIDDELILNLGIKSSFDEKLTVTGAYDDATASYYGGITITDNIERKILKRDKMRDDLNVLILIPNLEKNVDVNRMKLIKDYVEIAFNEAINGNYFKALFLNGILYASALNFPTNIAIDALDAGAITAGLSGTGPSYIAMVEDENVEKVKEKLNRYGKVILTKPNNDGASIY,57.0,1.7558748556724915,s^(-1),wildtype,SABIO, +train_WT_idx002687,train,kcat,esmc,5,WT,2687,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MTEPIFMVGARGCGKTTVGRELARALGYEFVDTDIFMQHTSGMTVADVVAAEGWPGFRRRESEALQAVATPNRVVATGGGMVLLEQNRQFMRAHGTVVYLFAPAEELALRLQASPQAHQRPTLTGRPIAEEMEAVLREREALYQDVAHYVVDATQPPAAIVCELMQTMRLPAA,35.0,1.5440680443502757,s^(-1),wildtype,SABIO, +train_WT_idx002688,train,kcat,esmc,5,WT,2688,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MATPPKRSCPSFSASSEGTRIKKISIEGNIAAGKSTFVNILKQLCEDWEVVPEPVARWCNVQSTQDEFEELTMSQKNGGNVLQMMYEKPERWSFTFQTYACLSRIRAQLASLNGKLKDAEKPVLFFERSVYSDRYIFASNLYESECMNETEWTIYQDWHDWMNNQFGQSLELDGIIYLQATPETCLHRIYLRGRNEEQGIPLEYLEKLHYKHESWLLHRTLKTNFDYLQEVPILTLDVNEDFKDKYESLVEKVKEFLSTL,0.5700000000000001,-0.24412514432750856,s^(-1),wildtype,SABIO, +train_WT_idx002689,train,kcat,esmc,5,WT,2689,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",N=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(O)n1,MATPPKRSCPSFSASSEGTRIKKISIEGNIAAGKSTFVNILKQLCEDWEVVPEPVARWCNVQSTQDEFEELTMSQKNGGNVLQMMYEKPERWSFTFQTYACLSRIRAQLASLNGKLKDAEKPVLFFERSVYSDRYIFASNLYESECMNETEWTIYQDWHDWMNNQFGQSLELDGIIYLQATPETCLHRIYLRGRNEEQGIPLEYLEKLHYKHESWLLHRTLKTNFDYLQEVPILTLDVNEDFKDKYESLVEKVKEFLSTL,0.26,-0.585026652029182,s^(-1),wildtype,SABIO, +train_WT_idx002691,train,kcat,esmc,5,WT,2691,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)C2(F)F)c(O)n1,MNNYGIPQNAIITIAGTVGVGKSTLTQALADKLNFKTSFENVEHNPYLDKFYSDFERWSFHLQIYFLAERFKEQKRMFEYGGGFVQDRSIYEDVDIFAKMHEEEGTMSKEDFKTYSDLFNAMVMTPYFPKPDVMIYLECNYDEVIDRIIERGREMEINTDPEYWKKLFKRYDDWINSFNACPVVRININEYDIHKDPESLNPMINKIARIIQTYRQVDTR,0.19,-0.721246399047171,s^(-1),wildtype,SABIO, +train_WT_idx002692,train,kcat,esmc,5,WT,2692,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1,MKIAIFGTVGAGKSTISAEISKKLGYEIFKEPVEENPYFEQYYKDLKKTVFKMQIYMLTARSKQLKQAKNLENIIFDRTLLEDPIFMKVNYDLNNVDQTDYNTYIDFYNNVVLENLKIPENKLSFDIVIYLRVSTKTAISRIKKRGRSEELLIGEEYWETLNKNYEEFYKQNVYDFPFFVVDAELDVKTQIELIMNKLNSIKNPN,1.48,0.17026171539495738,s^(-1),wildtype,SABIO, +train_WT_idx002693,train,kcat,esmc,5,WT,2693,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",O=P([O-])([O-])OP(=O)([O-])[O-],MVKKVALLTAGGFAPCLSSAIAELIKRYTEVSPETTLIGYRYGYEGLLKGDSLEFSPAVRAHYDRLFSFGGSPIGNSRVKLTNVKDLVARGLVASGDDPLKVAADQLIADGVDVLHTIGGDDTNTTAADLAAYLAQHDYPLTVVGLPKTIDNDIVPIRQSLGAWTAADEGARFAANVIAEHNAAPRELIIHEIMGRNCGYLAAETSRRYVAWLDAQQWLPEAGLDRRGWDIHALYVPEATIDLDAEAERLRTVMDEVGSVNIFISEGAGVPDIVAQMQATGQEVPTDAFGHVQLDKINPGAWFAKQFAERIGAGKTMVQKSGYFSRSAKSNAQDLELIAATATMAVDAALAGTPGVVGQDEEAGDKLSVIDFKRIAGHKPFDITLDWYTQLLARIGQPAPIAAA,284.0,2.4533183400470375,s^(-1),wildtype,SABIO, +train_WT_idx002694,train,kcat,esmc,5,WT,2694,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",O=P([O-])([O-])[O-],MSLSALHKYRLQYKPVLPKHIADIDNITIEEGAKTQSAVNQKELSELFKHTYGLPICNIVAGKNADIHRVIRCGFILSGGPAAGGHNVVAGLFDGLMKGNKENKLYGFRCGAGGILSNDYIEITAELVDKHRNTGGFDLVGSGRTKIETEEQFATAFKHITALKLNAMVVVGGDDSNTNAALLAEYFAAHGSDCVFVGVPKTIDGDLKNQYIETSFGFDTACKTYSELIGNIQRDAISSRKYWHFIKVMGRSASHIALEAALETQPTYCIISEEVEDKKMTVSQIASEIADIVIERHKKGLNFGVVLIPEGLVEFIPEVKALIKELNNLLAHKKEEYSKITEFSAQKAFVCENISESCAATFKNLPDNIAKQLLLDRDPHGNVNVSAIETESFVSGIVKAEIVKRGIKVPFTPVHHFFGYEGRCAFPSNFDSTYCYALGYTAFILLALKKTGQICCISGLQKPAEEWICGGVPLTIMMNMEQRNGEMKPVIKKALVEIEGKPFKFYQSKRAQWASAEDFVFPGAIQYFGPSEVCDQPTKTLLLEQN,823.0,2.91539983521227,s^(-1),wildtype,SABIO, +train_WT_idx002695,train,kcat,esmc,5,WT,2695,1.10.3.2,Bacillus subtilis,syringaldazine,O=P([O-])([O-])[O-],MSVKRRDHILIPKNPDAPLPSLKIEEVGECTIDNIYASPEPFVNGMTMKLSAVKNHGIERDSGEVELAGPMEKIFYNPETTKVAIVTCGGLCPGLNNVIRGLVLNLYNRYHVNNIFGLRWGYEGLVPELSEVQRLTPEIVSDIHQKGGSILGTSRGAQSPEVMAQFLIDNNFNILFTLGGDGTLRGANAINKELRRRKVPITVVGIPKTIDNDICYTDSTFGFQTAVGLSQEAINAVHSEAKSAKNGIGIVRLMGRDAGFIALYASLANGDANLVLIPEIDIPITQICEFVGKRIMSKGHVVIVVAEGALQNQKPKDLDLGTDKSGNILHWDSINYLRDSITKYLKSIGIEEHTIKFVDPSYMIRSAPCSAADAHFCMCLANAAVHVAMAGKTGLVICHHHNNFVSVPIDRTSYYIKRVNTDGPLYTMMTAIEKPK,823.0,2.91539983521227,s^(-1),wildtype,SABIO, +train_WT_idx002696,train,kcat,esmc,5,WT,2696,1.10.3.2,Bacillus subtilis,syringaldazine,O=P([O-])([O-])OP(=O)([O-])[O-],MSVKRRDHILIPKNPDAPLPSLKIEEVGECTIDNIYASPEPFVNGMTMKLSAVKNHGIERDSGEVELAGPMEKIFYNPETTKVAIVTCGGLCPGLNNVIRGLVLNLYNRYHVNNIFGLRWGYEGLVPELSEVQRLTPEIVSDIHQKGGSILGTSRGAQSPEVMAQFLIDNNFNILFTLGGDGTLRGANAINKELRRRKVPITVVGIPKTIDNDICYTDSTFGFQTAVGLSQEAINAVHSEAKSAKNGIGIVRLMGRDAGFIALYASLANGDANLVLIPEIDIPITQICEFVGKRIMSKGHVVIVVAEGALQNQKPKDLDLGTDKSGNILHWDSINYLRDSITKYLKSIGIEEHTIKFVDPSYMIRSAPCSAADAHFCMCLANAAVHVAMAGKTGLVICHHHNNFVSVPIDRTSYYIKRVNTDGPLYTMMTAIEKPK,626.0,2.7965743332104296,s^(-1),wildtype,SABIO, +train_WT_idx002698,train,kcat,esmc,5,WT,2698,1.10.3.2,Bacillus subtilis,syringaldazine,O=P([O-])([O-])OP(=O)([O-])[O-],MNTSLFKQERQKYIPKLPNILKKDFNNISLVYGENTEAIQDRQALKEFFKNTYGLPIISFTEGESSLSFSKALNIGIILSGGPAPGGHNVISGVFDAIKKFNPNSKLFGFKGGPLGLLENDKIELTESLINSYRNTGGFDIVSSGRTKIETEEHYNKALFVAKENNLNAIIIIGGDDSNTNAAILAEYFKKNGENIQVIGVPKTIDADLRNDHIEISFGFDSATKIYSELIGNLCRDAMSTKKYWHFVKLMGRSASHVALECALKTHPNICIVSEEVLAKKKTLSEIIDEMVSVILKRSLNGDNFGVVIVPEGLIEFIPEVKSLMLELCDIFDKNEGEFKGLNIEKMKEIFVAKLSDYMKGVYLSLPLFIQFELIKSILERDPHGNFNVSRVPTEKLFIEMIQSRLNDMKKRGEYKGSFTPVDHFFGYEGRSAFPSNFDSDYCYSLGYNAVVLILNGLTGYMSCIKNLNLKPTDWIAGGVPLTMLMNMEERYGEKKPVIKKALVDLEGRPFKEFVKNRDKWALNNLYLYPGPVQYFGSSEIVDEITETLKLELLK,80.0,1.9030899869919435,s^(-1),wildtype,SABIO, +train_WT_idx002700,train,kcat,esmc,5,WT,2700,1.10.3.2,Bacillus subtilis,syringaldazine,CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO,MDPAGGPRGVLPRPCRVLVLLNPRGGKGKALQLFRSHVQPLLAEAEISFTLMLTERRNHARELVRSEELGRWDALVVMSGDGLMHEVVNGLMERPDWETAIQKPLCSLPAGSGNALAASLNHYAGYEQVTNEDLLTNCTLLLCRRLLSPMNLLSLHTASGLRLFSVLSLAWGFIADVDLESEKYRRLGEMRFTLGTFLRLAALRTYRGRLAYLPVGRVGSKTPASPVVVQQGPVDAHLVPLEEPVPSHWTVVPDEDFVLVLALLHSHLGSEMFAAPMGRCAAGVMHLFYVRAGVSRAMLLRLFLAMEKGRHMEYECPYLVYVPVVAFRLEPKDGKGVFAVDGELMVSEAVQGQVHPNYFWMVSGCVEPPPSWKPQQMPPPEEPL,76.0,1.8808135922807914,s^(-1),wildtype,SABIO, +train_WT_idx002702,train,kcat,esmc,5,WT,2702,1.10.3.2,Bacillus subtilis,syringaldazine,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MAKMRISPELKKLIEKYRCVKDTEGMSPAKVYKLVGENENLYLKMTDSRYKGTTYDVEREKDMMLWLEGKLPVPKVLHFERHDGWSNLLMSEADGVLCSEEYEDEQSPEKIIELYAECIRLFHSIDISDCPYTNSLDSRLAELDYLLNNDLADVDCENWEEDTPFKDPRELYDFLKTEKPEEELVFSHGDLGDSNIFVKDGKVSGFIDLGRSGRADKWYDIAFCVRSIREDIGEEQYVELFFDLLGIKPDWEKIKYYILLDELF,2.08,0.31806333496276157,s^(-1),wildtype,SABIO, 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subtilis,syringaldazine,NC[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O.O=S(=O)(O)O,MAKMRISPELKKLIEKYRCVKDTEGMSPAKVYKLVGENENLYLKMTDSRYKGTTYDVEREKDMMLWLEGKLPVPKVLHFERHDGWSNLLMSEADGVLCSEEYEDEQSPEKIIELYAECIRLFHSIDISDCPYTNSLDSRLAELDYLLNNDLADVDCENWEEDTPFKDPRELYDFLKTEKPEEELVFSHGDLGDSNIFVKDGKVSGFIDLGRSGRADKWYDIAFCVRSIREDIGEEQYVELFFDLLGIKPDWEKIKYYILLDELF,1.89,0.2764618041732441,s^(-1),wildtype,SABIO, +train_WT_idx002705,train,kcat,esmc,5,WT,2705,1.10.3.2,Bacillus subtilis,syringaldazine,NCC[C@H](O)C(O)=N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O[C@@H]2O[C@H](CO)C(O)[C@H]2O)[C@H]1O,MAKMRISPELKKLIEKYRCVKDTEGMSPAKVYKLVGENENLYLKMTDSRYKGTTYDVEREKDMMLWLEGKLPVPKVLHFERHDGWSNLLMSEADGVLCSEEYEDEQSPEKIIELYAECIRLFHSIDISDCPYTNSLDSRLAELDYLLNNDLADVDCENWEEDTPFKDPRELYDFLKTEKPEEELVFSHGDLGDSNIFVKDGKVSGFIDLGRSGRADKWYDIAFCVRSIREDIGEEQYVELFFDLLGIKPDWEKIKYYILLDELF,2.02,0.3053513694466238,s^(-1),wildtype,SABIO, 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subtilis,syringaldazine,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSDVTIVKEGWVQKRGEYIKNWRPRYFLLKTDGSFIGYKEKPQDVDLPYPLNNFSVAKCQLMKTERPKPNTFIIRCLQWTTVIERTFHVDTPEEREEWTEAIQAVADRLQRQEEERMNCSPTSQIDNIGEEEMDASTTHHKRKTMNDFDYLKLLGKGTFGKVILVREKASGKYYAMKILKKEVIIAKDEVAHTLTESRVLKNTRHPFLTSLKYSFQTKDRLCFVMEYVNGGELFFHLSRERVFSEDRTRFYGAEIVSALDYLHSGKIVYRDLKLENLMLDKDGHIKITDFGLCKEGITDAATMKTFCGTPEYLAPEVLEDNDYGRAVDWWGLGVVMYEMMCGRLPFYNQDHEKLFELILMEDIKFPRTLSSDAKSLLSGLLIKDPNKRLGGGPDDAKEIMRHSFFSGVNWQDVYDKKLVPPFKPQVTSETDTRYFDEEFTAQTITITPPEKYDEDGMDCMDNERRPHFPQFSYSASGRE,1.983333,0.2973956380182118,s^(-1),wildtype,SABIO, +train_WT_idx002710,train,kcat,esmc,5,WT,2710,1.10.3.2,Bacillus subtilis,syringaldazine,Cc1[nH]c(=N)[nH]c(=N)c1OCCCOc1cc(Cl)c(Cl)cc1Cl,MERPPGLRPGAGGPWEMRERLGTGGFGNVCLYQHRELDLKIAIKSCRLELSTKNRERWCHEIQIMKKLNHANVVKACDVPEELNILIHDVPLLAMEYCSGGDLRKLLNKPENCCGLKESQILSLLSDIGSGIRYLHENKIIHRDLKPENIVLQDVGGKIIHKIIDLGYAKDVDQGSLCTSFVGTLQYLAPELFENKPYTATVDYWSFGTMVFECIAGYRPFLHHLQPFTWHEKIKKKDPKCIFACEEMSGEVRFSSHLPQPNSLCSLVVEPMENWLQLMLNWDPQQRGGPVDLTLKQPRCFVLMDHILNLKIVHILNMTSAKIISFLLPPDESLHSLQSRIERETGINTGSQELLSETGISLDPRKPASQCVLDGVRGCDSYMVYLFDKSKTVYEGPFASRSLSDCVNYIVQDSKIQLPIIQLRKVWAEAVHYVSGLKEDYSRLFQGQRAAMLSLLRYNANLTKMKNTLISASQQLKAKLEFFHKSIQLDLERYSEQMTYGISSEKMLKAWKEMEEKAIHYAEVGVIGYLEDQIMSLHAEIMELQKSPYGRRQGDLMESLEQRAIDLYKQLKHRPSDHSYSDSTEMVKIIVHTVQSQDRVLKELFGHLSKLLGCKQKIIDLLPKVEVALSNIKEADNTVMFMQGKRQKEIWHLLKIACTQSSARSLVGSSLEGAVTPQTSAWLPPTSAEHDHSLSCVVTPQDGETSAQMIEENLNCLGHLSTIIHEANEEQGNSMMNLDWSWLTE,0.01222222,-1.91284990324374,s^(-1),wildtype,SABIO, +train_WT_idx002712,train,kcat,esmc,5,WT,2712,1.10.3.2,Bacillus subtilis,syringaldazine,Cc1[nH]c(=N)[nH]c(=N)c1OCCCOc1cc(Cl)c(Cl)cc1Cl,MSWSPSLTTQTCGAWEMKERLGTGGFGNVIRWHNQETGEQIAIKQCRQELSPRNRERWCLEIQIMRRLTHPNVVAARDVPEGMQNLAPNDLPLLAMEYCQGGDLRKYLNQFENCCGLREGAILTLLSDIASALRYLHENRIIHRDLKPENIVLQQGEQRLIHKIIDLGYAKELDQGSLCTSFVGTLQYLAPELLEQQKYTVTVDYWSFGTLAFECITGFRPFLPNWQPVQWHSKVRQKSEVDIVVSEDLNGTVKFSSSLPYPNNLNSVLAERLEKWLQLMLMWHPRQRGTDPTYGPNGCFKALDDILNLKLVHILNMVTGTIHTYPVTEDESLQSLKARIQQDTGIPEEDQELLQEAGLALIPDKPATQCISDGKLNEGHTLDMDLVFLFDNSKITYETQISPRPQPESVSCILQEPKRNLAFFQLRKVWGQVWHSIQTLKEDCNRLQQGQRAAMMNLLRNNSCLSKMKNSMASMSQQLKAKLDFFKTSIQIDLEKYSEQTEFGITSDKLLLAWREMEQAVELCGRENEVKLLVERMMALQTDIVDLQRSPMGRKQGGTLDDLEEQARELYRRLREKPRDQRTEGDSQEMVRLLLQAIQSFEKKVRVIYTQLSKTVVCKQKALELLPKVEEVVSLMNEDEKTVVRLQEKRQKELWNLLKIACSKVRGPVSGSPDSMNASRLSQPGQLMSQPSTASNSLPEPAKKSEELVAEAHNLCTLLENAIQDTVREQDQSFTALDWSWLQTEEEEHSCLEQAS,0.008361112,-2.0777359590026045,s^(-1),wildtype,SABIO, +train_WT_idx002713,train,kcat,esmc,5,WT,2713,1.10.3.2,Bacillus subtilis,syringaldazine,CC1=C(/C=C/C(C)=C/C=C\C(C)=C\C=O)C(C)(C)CCC1,MVDMGALDNLIANTAYLQARKPSDCDSKELQRRRRSLALPGLQGCAELRQKLSLNFHSLCEQQPIGRRLFRDFLATVPTFRKAATFLEDVQNWELAEEGPTKDSALQGLVATCASAPAPGNPQPFLSQAVATKCQAATTEEERVAAVTLAKAEAMAFLQEQPFKDFVTSAFYDKFLQWKLFEMQPVSDKYFTEFRVLGKGGFGEVCAVQVKNTGKMYACKKLDKKRLKKKGGEKMALLEKEILEKVSSPFIVSLAYAFESKTHLCLVMSLMNGGDLKFHIYNVGTRGLDMSRVIFYSAQIACGMLHLHELGIVYRDMKPENVLLDDLGNCRLSDLGLAVEMKGGKPITQRAGTNGYMAPEILMEKVSYSYPVDWFAMGCSIYEMVAGRTPFKDYKEKVSKEDLKQRTLQDEVKFQHDNFTEEAKDICRLFLAKKPEQRLGSREKSDDPRKHHFFKTINFPRLEAGLIEPPFVPDPSVVYAKDIAEIDDFSEVRGVEFDDKDKQFFKNFATGAVPIAWQEEIIETGLFEELNDPNRPTGCEEGNSSKSGVCLLL,1.0,0.0,s^(-1),wildtype,SABIO, +train_WT_idx002714,train,kcat,esmc,5,WT,2714,1.10.3.2,Bacillus subtilis,syringaldazine,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MDFGSLETVVANSAFIAARGSFDGSSSQPSRDKKYLAKLKLPPLSKCESLRDSLSLEFESVCLEQPIGKKLFQQFLQSAEKHLPALELWKDIEDYDTADNDLQPQKAQTILAQYLDPQAKLFCSFLDEGIVAKFKEGPVEIQDGLFQPLLQATLAHLGQAPFQEYLGSLYFLRFLQWKWLEAQPMGEDWFLDFRVLGKGGFGEVSACQMKATGKLYACKKLNKKRLKKRKGYQGAMVEKKILMKVHSRFIVSLAYAFETKADLCLVMTIMNGGDIRYHIYNVNEENPGFPEPRALFYTAQIICGLEHLHQRRIVYRDLKPENVLLDNDGNVRISDLGLAVELLDGQSKTKGYAGTPGFMAPELLQGEEYDFSVDYFALGVTLYEMIAARGPFRARGEKVENKELKHRIISEPVKYPDKFSQASKDFCEALLEKDPEKRLGFRDETCDKLRAHPLFKDLNWRQLEAGMLMPPFIPDSKTVYAKDIQDVGAFSTVKGVAFDKTDTEFFQEFATGNCPIPWQEEMIETGIFGELNVWRSDGQMPDDMKGISGGSSSSSKSGMCLVS,1.2,0.07918124604762482,s^(-1),wildtype,SABIO, +train_WT_idx002715,train,kcat,esmc,5,WT,2715,1.10.3.2,Bacillus subtilis,syringaldazine,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MDIGGLTTVVANSAYISARGSFDGTANPASNRDKKYHSKLKLPHITVCEDLRETLDLQFRSICVEQPIGKRLFQEYLETANEYKGPCRLWRDVEEYDTAEDKDRTQKAAKILQRYMEPSAKHFCPFLPENGITKVKERHQEAADDLFVEILACVFDFLKEVPFTFYLETMYFKRFLQWKWLEMQPVAEDWFLDFRVLGKGGFGEVSACQMRATGKLYACKKLNKKRLKKRKGYEGAMVEKRILARVHSRFIVSLAYAFQTKTELCLVMTIMNGGDLRYHIYNVDENNPGFSEPRACYYAAQIIQGLEHLHQKKIIYRDLKPENVLLDNEGNVRISDLGLAVELADGQEKTKGYAGTPGFMAPELLKGEEYDYSVDYFTLGVTLYEFIAAKGPFRTRGEKVENKEVKKRILNDPVTYSEKFSENAKSICEGLLAKEVDKRLGFKNGTCDEIRTHPFFSQLNWRKLDAGILPPPFVPDSKTVYAKDLDDVGAFSTVKGVCLEDDDKCFFDEFASGNISIPWQEEMIETGIYGELNVWGPGGAVPNDLRRESILEQPPKSSTCSVS,0.025,-1.6020599913279623,s^(-1),wildtype,SABIO, +train_WT_idx002716,train,kcat,esmc,5,WT,2716,1.10.3.2,Bacillus subtilis,syringaldazine,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGHRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLAQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPPLDQEEMES,0.099,-1.00436480540245,s^(-1),wildtype,SABIO, +train_WT_idx002717,train,kcat,esmc,5,WT,2717,1.10.3.2,Bacillus subtilis,syringaldazine,CC(C)C(=O)C(=O)O,MILASVLRSGPGGGLPLRPLLGPALALRARSTSATDTHHVEMARERSKTVTSFYNQSAIDAAAEKPSVRLTPTMMLYAGRSQDGSHLLKSARYLQQELPVRIAHRIKGFRCLPFIIGCNPTILHVHELYIRAFQKLTDFPPIKDQADEAQYCQLVRQLLDDHKDVVTLLAEGLRESRKHIEDEKLVRYFLDKTLTSRLGIRMLATHHLALHEDKPDFVGIICTRLSPKKIIEKWVDFARRLCEHKYGNAPRVRINGHVAARFPFIPMPLDYILPELLKNAMRATMESHLDTPYNVPDVVITIANNDVDLIIRISDRGGGIAHKDLDRVMDYHFTTAEASTQDPRISPLFGHLDMHSGAQSGPMHGFGFGLPTSRAYAEYLGGSLQLQSLQGIGTDVYLRLRHIDGREESFRI,8.65,0.9370161074648142,s^(-1),wildtype,SABIO, +train_WT_idx002718,train,kcat,esmc,5,WT,2718,1.10.3.2,Bacillus subtilis,syringaldazine,Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(=N)[nH]1,MILASVLRSGPGGGLPLRPLLGPALALRARSTSATDTHHVEMARERSKTVTSFYNQSAIDAAAEKPSVRLTPTMMLYAGRSQDGSHLLKSARYLQQELPVRIAHRIKGFRCLPFIIGCNPTILHVHELYIRAFQKLTDFPPIKDQADEAQYCQLVRQLLDDHKDVVTLLAEGLRESRKHIEDEKLVRYFLDKTLTSRLGIRMLATHHLALHEDKPDFVGIICTRLSPKKIIEKWVDFARRLCEHKYGNAPRVRINGHVAARFPFIPMPLDYILPELLKNAMRATMESHLDTPYNVPDVVITIANNDVDLIIRISDRGGGIAHKDLDRVMDYHFTTAEASTQDPRISPLFGHLDMHSGAQSGPMHGFGFGLPTSRAYAEYLGGSLQLQSLQGIGTDVYLRLRHIDGREESFRI,6.38,0.8048206787211624,s^(-1),wildtype,SABIO, +train_WT_idx002719,train,kcat,esmc,5,WT,2719,1.10.3.2,Bacillus subtilis,syringaldazine,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MTGVPETVFEELKRYVGWGDGDERALRSLHGAAAPHFPRLAEEFYDRILGHEGARTALVGGESQVGHLKVTMIAWLDELLGGPWDEAYWDRRYRIGRVHVRIGLPQHYMFGAMNVHRTGLARLAYERFHGDPPELERVRNALGKVLDLELAVMLHTYREDLLAQQARVERLSTFGQLVGSIGHDLRNPLGVIETSLYILRTRTGEDERARKHLDRIGEQLGVANGIITNLLDMIRDRPLAREPVELAAVVGGAAESVRRPTGVSLALEGLDALPPVEGDPGQLRQVFVNLLENAVFAASPEGVVAVRASRADGLVALDVEDSGPGVDPATRRRLFEPLITTKDKGIGLGLALVKRIAERHGGTVEYSDRPGGGARFTVRLPA,0.0113333335,-1.9456423312907238,s^(-1),wildtype,SABIO, +train_WT_idx002720,train,kcat,esmc,5,WT,2720,1.10.3.2,Bacillus subtilis,syringaldazine,[Mg+2],MTGVPETVFEELKRYVGWGDGDERALRSLHGAAAPHFPRLAEEFYDRILGHEGARTALVGGESQVGHLKVTMIAWLDELLGGPWDEAYWDRRYRIGRVHVRIGLPQHYMFGAMNVHRTGLARLAYERFHGDPPELERVRNALGKVLDLELAVMLHTYREDLLAQQARVERLSTFGQLVGSIGHDLRNPLGVIETSLYILRTRTGEDERARKHLDRIGEQLGVANGIITNLLDMIRDRPLAREPVELAAVVGGAAESVRRPTGVSLALEGLDALPPVEGDPGQLRQVFVNLLENAVFAASPEGVVAVRASRADGLVALDVEDSGPGVDPATRRRLFEPLITTKDKGIGLGLALVKRIAERHGGTVEYSDRPGGGARFTVRLPA,0.0175,-1.7569619513137056,s^(-1),wildtype,SABIO, +train_WT_idx002722,train,kcat,esmc,5,WT,2722,1.10.3.2,Bacillus subtilis,syringaldazine,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKKLLRLFFPLSLRVRFLLATAAVVLVLSLAYGMVALIGYSVSFDKTTFRLLRGESNLFYTLAKWENNKLHVELPENIDKQSPTMTLIYDENGQLLWAQRDVPWLMKMIQPDWLKSNGFHEIEADVNDTSLLLSGDHSIQQQLQEVREDDDDAEMTHSVAVNVYPATSRMPKLTIVVVDTIPVELKSSYMVWSWFIYVLSANLLLVIPLLWVAAWWSLRPIEALAKEVRELEEHNRELLNPATTRELTSLVRNLNRLLKSERERYDKYRTTLTDLTHSLKTPLAVLQSTLRSLRSEKMSVSDAEPVMLEQISRISQQIGYYLHRASMRGGTLLSRELHPVAPLLDNLTSALNKVYQRKGVNISLDISPEISFVGEQNDFVEVMGNVLDNACKYCLEFVEISARQTDEHLYIVVEDDGPGIPLSKREVIFDRGQRVDTLRPGQGVGLAVAREITEQYEGKIVAGESMLGGARMEVIFGRQHSAPKDE,4.333333e-05,-4.363177935820095,s^(-1),wildtype,SABIO, +train_WT_idx002724,train,kcat,esmc,5,WT,2724,1.10.3.2,Bacillus subtilis,syringaldazine,CC(=O)[O-],MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,931.0,2.9689496809813427,s^(-1),wildtype,SABIO, +train_WT_idx002725,train,kcat,esmc,5,WT,2725,1.10.3.2,Bacillus subtilis,syringaldazine,[Mg+2],MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,1554.0,3.1914510144648953,s^(-1),wildtype,SABIO, +train_WT_idx002726,train,kcat,esmc,5,WT,2726,1.10.3.2,Bacillus subtilis,syringaldazine,CC(=O)OP(=O)(O)O,MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,1405.0,3.1476763242410986,s^(-1),wildtype,SABIO, +train_WT_idx002727,train,kcat,esmc,5,WT,2727,1.10.3.2,Bacillus subtilis,syringaldazine,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,1587.5,3.2007137339640135,s^(-1),wildtype,SABIO, +train_WT_idx002728,train,kcat,esmc,5,WT,2728,1.10.3.2,Bacillus subtilis,syringaldazine,[Mg+2],MADILKSVKRIVVKVGSSILVDNQEIAAHRIEALCQFIADLQTKYEVILVTSGAVAAGYTKKEMDKSYVPNKQALASMGQPLLMHMYYTELQKHGILCAQMLLAAYDLDSRKRTINAHNTIEVLISHKVIPIINENDATALEELVFGDNDRLSALVAHHFKANLLVILSDIDGYYTENPRTSTNATIRSVVHELSPDDLVAEATPNNRFATGGIVTKLQAAQFLLERGGKMYLSSGFHLEKARQFLLGGSHEIGTLFYSRVSS,12.8,1.1072099696478683,s^(-1),wildtype,SABIO, +train_WT_idx002729,train,kcat,esmc,5,WT,2729,1.10.3.2,Bacillus subtilis,syringaldazine,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MADILKSVKRIVVKVGSSILVDNQEIAAHRIEALCQFIADLQTKYEVILVTSGAVAAGYTKKEMDKSYVPNKQALASMGQPLLMHMYYTELQKHGILCAQMLLAAYDLDSRKRTINAHNTIEVLISHKVIPIINENDATALEELVFGDNDRLSALVAHHFKANLLVILSDIDGYYTENPRTSTNATIRSVVHELSPDDLVAEATPNNRFATGGIVTKLQAAQFLLERGGKMYLSSGFHLEKARQFLLGGSHEIGTLFYSRVSS,11.65,1.0663259253620379,s^(-1),wildtype,SABIO, +train_WT_idx002730,train,kcat,esmc,5,WT,2730,1.10.3.2,Bacillus subtilis,syringaldazine,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MNEFPVVLVINCGSSSIKFSVLDVATCDVLMAGIADGMNTENAFLSINGDKPINLAHSNYEDALKAIAFELEKRDLTDSVALIGHRIAHGGELFTQSVIITDEIIDNIRRVSPLAPLHNYANLSGIDAARHLFPAVRQVAVFDTSFHQTLAPEAYLYGLPWEYFSSLGVRRYGFHGTSHRYVSRRAYELLDLDEKDSGLIVAHLGNGASICAVRNGQSVDTSMGMTPLEGLMMGTRSGDVDFGAMAWIAKETGQTLSDLERVVNKESGLLGISGLSSDLRVLEKAWHEGHERARLAIKTFVHRIARHIAGHAASLHRLDGIIFTGGIGENSVLIRQLVIEHLGVLGLTLDVEMNKQPNSHGERIISANPSQVICAVIPTNEEKMIALDAIHLGNVKAPVEFA,110.0,2.041392685158225,s^(-1),wildtype,SABIO, +train_WT_idx002731,train,kcat,esmc,5,WT,2731,1.10.3.2,Bacillus subtilis,"2,6-dimethoxyphenol",CC(=O)[O-],MNEFPVVLVINCGSSSIKFSVLDVATCDVLMAGIADGMNTENAFLSINGDKPINLAHSNYEDALKAIAFELEKRDLTDSVALIGHRIAHGGELFTQSVIITDEIIDNIRRVSPLAPLHNYANLSGIDAARHLFPAVRQVAVFDTSFHQTLAPEAYLYGLPWEYFSSLGVRRYGFHGTSHRYVSRRAYELLDLDEKDSGLIVAHLGNGASICAVRNGQSVDTSMGMTPLEGLMMGTRSGDVDFGAMAWIAKETGQTLSDLERVVNKESGLLGISGLSSDLRVLEKAWHEGHERARLAIKTFVHRIARHIAGHAASLHRLDGIIFTGGIGENSVLIRQLVIEHLGVLGLTLDVEMNKQPNSHGERIISANPSQVICAVIPTNEEKMIALDAIHLGNVKAPVEFA,122.5,2.0881360887005513,s^(-1),wildtype,SABIO, +train_WT_idx002732,train,kcat,esmc,5,WT,2732,1.10.3.2,Bacillus subtilis,"2,6-dimethoxyphenol",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSLNVIALGGNAILDTDPTDEGQKAVVNHAAKYIAEFVAKGEQVIVCHGNGPQVGNLLLQQKAGESEKNPALKLDTCVAMTQGSIGYWLQNALTNEFEKRNIAKPVISVVTQVRVDKEDPSFKKPSKPIGPFYTKEEADAEAAKDGSTYVEDAGRGYRKVVPSPMPKEIVEKEAVRALVEADVLTICSGGGGIPVVAEDGQYVGVEAVNDKDFSARVLAENVDADRLIILTGVDNIYINYNQPDQKALEQISVAEAEEYIKEGHFAAGSMLPKIEAALDFVKGDDKRKAIITSIENLENIDKEAGTVISQKG,730.0,2.863322860120456,s^(-1),wildtype,SABIO, +train_WT_idx002733,train,kcat,esmc,5,WT,2733,1.10.3.2,Bacillus subtilis,"2,6-dimethoxyphenol",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MGKKMVVALGGNAILSNDASAHAQQQALVQTSAYLVHLIKQGHRLIVSHGNGPQVGNLLLQQQAADSEKNPAMPLDTCVAMTQGSIGYWLSNALNQELNKAGIKKQVATVLTQVVVDPADEAFKNPTKPIGPFLTEAEAKEAMQAGAIFKEDAGRGWRKVVPSPKPIDIHEAETINTLIKNDIITISCGGGGIPVVGQELKGVEAVIDKDFASEKLAELVDADALVILTGVDYVCINYGKPDEKQLTNVTVAELEEYKQAGHFAPGSMLPKIEAAIQFVESQPNKQAIITSLENLGSMSGDEIVGTVVTK,730.0,2.863322860120456,s^(-1),wildtype,SABIO, +train_WT_idx002734,train,kcat,esmc,5,WT,2734,1.10.3.2,Bacillus subtilis,"2,6-dimethoxyphenol",NC(=O)[O-],MSLNVIALGGNAILDTDPTDEGQKAVVNHAAKYIAEFVAKGEQVIVCHGNGPQVGNLLLQQKAGESEKNPALKLDTCVAMTQGSIGYWLQNALTNEFEKRNIAKPVISVVTQVRVDKEDPSFKKPSKPIGPFYTKEEADAEAAKDGSTYVEDAGRGYRKVVPSPMPKEIVEKEAVRALVEADVLTICSGGGGIPVVAEDGQYVGVEAVNDKDFSARVLAENVDADRLIILTGVDNIYINYNQPDQKALEQISVAEAEEYIKEGHFAAGSMLPKIEAALDFVKGDDKRKAIITSIENLENIDKEAGTVISQKG,92.0,1.9637878273455553,s^(-1),wildtype,SABIO, +train_WT_idx002735,train,kcat,esmc,5,WT,2735,1.10.3.2,Marinomonas mediterranea,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",NC(=O)[O-],MGKKMVVALGGNAILSNDASAHAQQQALVQTSAYLVHLIKQGHRLIVSHGNGPQVGNLLLQQQAADSEKNPAMPLDTCVAMTQGSIGYWLSNALNQELNKAGIKKQVATVLTQVVVDPADEAFKNPTKPIGPFLTEAEAKEAMQAGAIFKEDAGRGWRKVVPSPKPIDIHEAETINTLIKNDIITISCGGGGIPVVGQELKGVEAVIDKDFASEKLAELVDADALVILTGVDYVCINYGKPDEKQLTNVTVAELEEYKQAGHFAPGSMLPKIEAAIQFVESQPNKQAIITSLENLGSMSGDEIVGTVVTK,92.0,1.9637878273455553,s^(-1),wildtype,SABIO, +train_WT_idx002736,train,kcat,esmc,5,WT,2736,1.10.3.2,Marinomonas mediterranea,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSLSNKLTLDKLDVKGKRVVMRVDFNVPMKNNQITNNQRIKAAVPSIKFCLDNGAKSVVLMSHLGRPDGVPMPDKYSLEPVAVELKSLLGKDVLFLKDCVGPEVEKACANPAAGSVILLENLRFHVEEEGKGKDASGNKVKAEPAKIEAFRASLSKLGDVYVNDAFGTAHRAHSSMVGVNLPQKAGGFLMKKELNYFAKALESPERPFLAILGGAKVADKIQLINNMLDKVNEMIIGGGMAFTFLKVLNNMEIGTSLFDEEGAKIVKDLMSKAEKNGVKITLPVDFVTADKFDENAKTGQATVASGIPAGWMGLDCGPESSKKYAEAVTRAKQIVWNGPVGVFEWEAFARGTKALMDEVVKATSRGCITIIGGGDTATCCAKWNTEDKVSHVSTGGGASLELLEGKVLPGVDALSNI,6000.0,3.778151250383644,s^(-1),wildtype,SABIO, +train_WT_idx002739,train,kcat,esmc,5,WT,2739,1.10.3.2,Marinomonas mediterranea,"2,6-dimethoxyphenol",Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)nc1O,MSLSNKLTLDKLDVKGKRVVMRVDFNVPMKNNQITNNQRIKAAVPSIKFCLDNGAKSVVLMSHLGRPDGVPMPDKYSLEPVAVELKSLLGKDVLFLKDCVGPEVEKACANPAAGSVILLENLRFHVEEEGKGKDASGNKVKAEPAKIEAFRASLSKLGDVYVNDAFGTAHRAHSSMVGVNLPQKAGGFLMKKELNYFAKALESPERPFLAILGGAKVADKIQLINNMLDKVNEMIIGGGMAFTFLKVLNNMEIGTSLFDEEGAKIVKDLMSKAEKNGVKITLPVDFVTADKFDENAKTGQATVASGIPAGWMGLDCGPESSKKYAEAVTRAKQIVWNGPVGVFEWEAFARGTKALMDEVVKATSRGCITIIGGGDTATCCAKWNTEDKVSHVSTGGGASLELLEGKVLPGVDALSNI,0.01666667,-1.778151163524756,s^(-1),wildtype,SABIO, +train_WT_idx002740,train,kcat,esmc,5,WT,2740,1.10.3.2,Marinomonas mediterranea,"2,6-dimethoxyphenol",N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MSLSNKLTLDKLDVKGKRVVMRVDFNVPMKNNQITNNQRIKAAVPSIKFCLDNGAKSVVLMSHLGRPDGVPMPDKYSLEPVAVELKSLLGKDVLFLKDCVGPEVEKACANPAAGSVILLENLRFHVEEEGKGKDASGNKVKAEPAKIEAFRASLSKLGDVYVNDAFGTAHRAHSSMVGVNLPQKAGGFLMKKELNYFAKALESPERPFLAILGGAKVADKIQLINNMLDKVNEMIIGGGMAFTFLKVLNNMEIGTSLFDEEGAKIVKDLMSKAEKNGVKITLPVDFVTADKFDENAKTGQATVASGIPAGWMGLDCGPESSKKYAEAVTRAKQIVWNGPVGVFEWEAFARGTKALMDEVVKATSRGCITIIGGGDTATCCAKWNTEDKVSHVSTGGGASLELLEGKVLPGVDALSNI,0.008333333,-2.0791812634194047,s^(-1),wildtype,SABIO, +train_WT_idx002741,train,kcat,esmc,5,WT,2741,1.10.3.2,Marinomonas mediterranea,"2,6-dimethoxyphenol",N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(O)n1,MSLSNKLTLDKLDVKGKRVVMRVDFNVPMKNNQITNNQRIKAAVPSIKFCLDNGAKSVVLMSHLGRPDGVPMPDKYSLEPVAVELKSLLGKDVLFLKDCVGPEVEKACANPAAGSVILLENLRFHVEEEGKGKDASGNKVKAEPAKIEAFRASLSKLGDVYVNDAFGTAHRAHSSMVGVNLPQKAGGFLMKKELNYFAKALESPERPFLAILGGAKVADKIQLINNMLDKVNEMIIGGGMAFTFLKVLNNMEIGTSLFDEEGAKIVKDLMSKAEKNGVKITLPVDFVTADKFDENAKTGQATVASGIPAGWMGLDCGPESSKKYAEAVTRAKQIVWNGPVGVFEWEAFARGTKALMDEVVKATSRGCITIIGGGDTATCCAKWNTEDKVSHVSTGGGASLELLEGKVLPGVDALSNI,0.006666667,-2.1760912373409576,s^(-1),wildtype,SABIO, +train_WT_idx002742,train,kcat,esmc,5,WT,2742,1.10.3.2,Marinomonas mediterranea,"2,6-dimethoxyphenol",O=C(O)C(O)COP(=O)(O)O,MTVLKMTDLDLQGKRVLIREDLNVPVKDGVVTSDARILASLPTIKLALEKGAAVMVCSHLGRPTEGEFSAENSLKPVADYLSKALGREVPLVSDYLNGVDVKAGDIVLFENVRFNKGEKKNADELAKQYAALCDVFVMDAFGTAHRAEGPTHGVAKFAKVAAAGPLLAAELDALGKALGAPAKPMAAIVAGSKVSTKLDVLNSLSQICDLLIVGGGIASTFLAAAGHPVGKSLYEPDLLDTARAIAAKVNVPLPTDVVVAKEFAESAEATVKLIADVAADDMILDIGPQTAEHFAQLLKTSKTILWNGPVGVFEFDQFGNGTKVLAKAIADSAAFSIAGGGDTLAAIDKYGVADQISYISTGGGAFLEFVEGKVLPAVEVLESRAKA,475.5,2.6771505212734326,s^(-1),wildtype,SABIO, +train_WT_idx002743,train,kcat,esmc,5,WT,2743,1.10.3.2,Marinomonas mediterranea,"2,6-dimethoxyphenol",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSLSSKLSVQDLDLKDKRVFIRVDFNVPLDGKKITSNQRIVAALPTIKYVLEHHPRYVVLASHLGRPNGERNEKYSLAPVAKELQSLLGKDVTFLNDCVGPEVEAAVKASAPGSVILLENLRYHIEEEGSRKVDGQKVKASKEDVQKFRHELSSLADVYINDAFGTAHRAHSSMVGFDLPQRAAGFLLEKELKYFGKALENPTRPFLAILGGAKVADKIQLIDNLLDKVDSIIIGGGMAFTFKKVLENTEIGDSIFDKAGAEIVPKLMEKAKAKGVEVVLPVDFIIADAFSADANTKTVTDKEGIPAGWQGLDNGPESRKLFAATVAKAKTIVWNGPPGVFEFEKFAAGTKALLDEVVKSSAAGNTVIIGGGDTATVAKKYGVTDKISHVSTGGGASLELLEGKELPGVAFLSEKK,281.0,2.44870631990508,s^(-1),wildtype,SABIO, +train_WT_idx002744,train,kcat,esmc,5,WT,2744,1.10.3.2,Marinomonas mediterranea,"2,6-dimethoxyphenol",O=C(O)[C@H](O)COP(=O)(O)O,MFRLRDFEYYNRTVFLRVDLNSPMSNGKIISDARFRAVLPTIKYLIESGAKVVVGTHQGKPYSEEYSTTEEHARILSELLNMHVEYVEDIFGKYARERIKAMKPGEVIVLENLRFSAEEVKNATIEECEKTFFVRKLSQVIDLVVNDAFAAAHRSQPSLVGFARIKPMIMGFLMEKEVDALTKAYESEEKPRVYVLGGAKVDDSLKVAENVLRKEKADLILTGGLVGQLFTLAKGFDLGRENIKFLEKKGILKYVDWAEKILDEFYPYVRTPVDFAIDFKGERVEIDLLSDEKRLFDEYPILDIGSRTVEKYREILLKARIIVANGPMGVFEREEFAVGTIGVFKAIGESPAFSVIGGGHSIASIYKYNITGISHISTGGGAMLTFFAGEKLPVLEALKISYEKFSNLLS,514.72,2.711571043557895,s^(-1),wildtype,SABIO, +train_WT_idx002745,train,kcat,esmc,5,WT,2745,1.10.3.2,Marinomonas mediterranea,"2,6-dimethoxyphenol",[Mg+2],MFKFYTMDDFDYSGSRVLVRVDINSPVDPHTGRILDDTRMRLHSKTLKELVDENAKVAILAHQSRPGKRDFTTMEEHSKVLSNILDMPVTYVEDIFGCAARESIRNMENGDIILLENVRFYSEEVLKRDPKVQAETHLVRKLSSVVDYYINDAFAAAHRSQPSLVGFPLKLPSAAGRLMEREVKTLYKIIKNVEKPCVYILGGVKIDDSIMIMKNILKNGSADYILTSGLVANVFLEASGIDIKEKNRKILYRKNYKKFIKMAKKLKDKYGEKILTPVDVAINKNGKRIDVPIDDIPNFPIYDIGMETIKIYAEKIREAKTIFANGPAGVFEEQQFSIGTEDLLNAIASSNAFSVIAGGHLAAAAEKMGISNKINHISSGGGACIAFLSGEELPAIKVLEEARKRSDKYI,225.22,2.352606954136521,s^(-1),wildtype,SABIO, +train_WT_idx002746,train,kcat,esmc,5,WT,2746,1.10.3.2,Marinomonas mediterranea,"2,6-dimethoxyphenol",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MFKFYTMDDFDYSGSRVLVRVDINSPVDPHTGRILDDTRMRLHSKTLKELVDENAKVAILAHQSRPGKRDFTTMEEHSKVLSNILDMPVTYVEDIFGCAARESIRNMENGDIILLENVRFYSEEVLKRDPKVQAETHLVRKLSSVVDYYINDAFAAAHRSQPSLVGFPLKLPSAAGRLMEREVKTLYKIIKNVEKPCVYILGGVKIDDSIMIMKNILKNGSADYILTSGLVANVFLEASGIDIKEKNRKILYRKNYKKFIKMAKKLKDKYGEKILTPVDVAINKNGKRIDVPIDDIPNFPIYDIGMETIKIYAEKIREAKTIFANGPAGVFEEQQFSIGTEDLLNAIASSNAFSVIAGGHLAAAAEKMGISNKINHISSGGGACIAFLSGEELPAIKVLEEARKRSDKYI,296.715,2.472339502004615,s^(-1),wildtype,SABIO, +train_WT_idx002747,train,kcat,esmc,5,WT,2747,1.10.3.2,Marinomonas mediterranea,"2,6-dimethoxyphenol",O=C(O)[C@H](O)COP(=O)(O)O,MFKFYTMDDFDYSGSRVLVRVDINSPVDPHTGRILDDTRMRLHSKTLKELVDENAKVAILAHQSRPGKRDFTTMEEHSKVLSNILDMPVTYVEDIFGCAARESIRNMENGDIILLENVRFYSEEVLKRDPKVQAETHLVRKLSSVVDYYINDAFAAAHRSQPSLVGFPLKLPSAAGRLMEREVKTLYKIIKNVEKPCVYILGGVKIDDSIMIMKNILKNGSADYILTSGLVANVFLEASGIDIKEKNRKILYRKNYKKFIKMAKKLKDKYGEKILTPVDVAINKNGKRIDVPIDDIPNFPIYDIGMETIKIYAEKIREAKTIFANGPAGVFEEQQFSIGTEDLLNAIASSNAFSVIAGGHLAAAAEKMGISNKINHISSGGGACIAFLSGEELPAIKVLEEARKRSDKYI,338.88,2.530045938427391,s^(-1),wildtype,SABIO, +train_WT_idx002749,train,kcat,esmc,5,WT,2749,1.10.3.2,Marinomonas mediterranea,"2,6-dimethoxyphenol",O=C(O)C(O)COP(=O)(O)O,MSLSSKLSVQDLDLKDKRVFIRVDFNVPLDGKKITSNQRIVAALPTIKYVLEHHPRYVVLASHLGRPNGERNEKYSLAPVAKELQSLLGKDVTFLNDCVGPEVEAAVKASAPGSVILLENLRYHIEEEGSRKVDGQKVKASKEDVQKFRHELSSLADVYINDAFGTAHRAHSSMVGFDLPQRAAGFLLEKELKYFGKALENPTRPFLAILGGAKVADKIQLIDNLLDKVDSIIIGGGMAFTFKKVLENTEIGDSIFDKAGAEIVPKLMEKAKAKGVEVVLPVDFIIADAFSADANTKTVTDKEGIPAGWQGLDNGPESRKLFAATVAKAKTIVWNGPPGVFEFEKFAAGTKALLDEVVKSSAAGNTVIIGGGDTATVAKKYGVTDKISHVSTGGGASLELLEGKELPGVAFLSEKK,383.35,2.5835954675922532,s^(-1),wildtype,SABIO, +train_WT_idx002750,train,kcat,esmc,5,WT,2750,1.10.3.2,Marinomonas mediterranea,"2,6-dimethoxyphenol",O=C(O)[C@H](O)COP(=O)(O)O,MSLSSKLSVQDLDLKDKRVFIRVDFNVPLDGKKITSNQRIVAALPTIKYVLEHHPRYVVLASHLGRPNGERNEKYSLAPVAKELQSLLGKDVTFLNDCVGPEVEAAVKASAPGSVILLENLRYHIEEEGSRKVDGQKVKASKEDVQKFRHELSSLADVYINDAFGTAHRAHSSMVGFDLPQRAAGFLLEKELKYFGKALENPTRPFLAILGGAKVADKIQLIDNLLDKVDSIIIGGGMAFTFKKVLENTEIGDSIFDKAGAEIVPKLMEKAKAKGVEVVLPVDFIIADAFSADANTKTVTDKEGIPAGWQGLDNGPESRKLFAATVAKAKTIVWNGPPGVFEFEKFAAGTKALLDEVVKSSAAGNTVIIGGGDTATVAKKYGVTDKISHVSTGGGASLELLEGKELPGVAFLSEKK,90.5,1.9566485792052033,s^(-1),wildtype,SABIO, +train_WT_idx002751,train,kcat,esmc,5,WT,2751,1.10.3.2,Marinomonas mediterranea,"2,6-dimethoxyphenol",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSLSNKLTLDKLDVKGKRVVMRVDFNVPMKNNQITNNQRIKAAVPSIKFCLDNGAKSVVLMSHLGRPDGVPMPDKYSLEPVAAELKSLLGKDVLFLKDCVGSEVENACANPAAGTVILLENLRFHVEEEGKGKDASGNKVKAEPAKIDAFRASLSKLGDVYVNDAFGTAHRAHSSMVGVNLPQKAGGFLMKKELNYFAKALESPERPFLAILGGAKVADKIQLINNMLDKVNEMIIGGGMAFTFLKVLNNMEIGTSLYDEEGAKIVKDLMAKAEKNGVKITLPVDFVTADKFDENAKTGQATVASGIPAGWMGLDCGTESSKKYAEAVARAKQIVWNGPVGVFEWEAFARGTKSLMDEVVKATSRGCITIIGGGDTATCCAKWNTEDKVSHVSTGGGASLELLEGKVLPGVDALSNV,32.86667,1.51675570426764,s^(-1),wildtype,SABIO, +train_WT_idx002752,train,kcat,esmc,5,WT,2752,1.10.3.2,Marinomonas mediterranea,"2,6-dimethoxyphenol",O=C(OP(=O)(O)O)[C@H](O)COP(=O)(O)O,MSLSNKLTLDKLDVKGKRVVMRVDFNVPMKNNQITNNQRIKAAVPSIKFCLDNGAKSVVLMSHLGRPDGVPMPDKYSLEPVAAELKSLLGKDVLFLKDCVGSEVENACANPAAGTVILLENLRFHVEEEGKGKDASGNKVKAEPAKIDAFRASLSKLGDVYVNDAFGTAHRAHSSMVGVNLPQKAGGFLMKKELNYFAKALESPERPFLAILGGAKVADKIQLINNMLDKVNEMIIGGGMAFTFLKVLNNMEIGTSLYDEEGAKIVKDLMAKAEKNGVKITLPVDFVTADKFDENAKTGQATVASGIPAGWMGLDCGTESSKKYAEAVARAKQIVWNGPVGVFEWEAFARGTKSLMDEVVKATSRGCITIIGGGDTATCCAKWNTEDKVSHVSTGGGASLELLEGKVLPGVDALSNV,25.55,1.4073909044707316,s^(-1),wildtype,SABIO, +train_WT_idx002753,train,kcat,esmc,5,WT,2753,1.10.3.2,Marinomonas mediterranea,"2,6-dimethoxyphenol",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSLSNKLTLDKLDVKGKRVVMRVDFNVPMKNNQITNNQRIKAAVPSIKFCLDNGAKSVVLMSHLGRPDGVPMPDKYSLEPVAAELKSLLGKDVLFLKDCVGSEVENACANPAAGTVILLENLRFHVEEEGKGKDASGNKVKAEPAKIDAFRASLSKLGDVYVNDAFGTAHRAHSSMVGVNLPQKAGGFLMKKELNYFAKALESPERPFLAILGGAKVADKIQLINNMLDKVNEMIIGGGMAFTFLKVLNNMEIGTSLYDEEGAKIVKDLMAKAEKNGVKITLPVDFVTADKFDENAKTGQATVASGIPAGWMGLDCGTESSKKYAEAVARAKQIVWNGPVGVFEWEAFARGTKSLMDEVVKATSRGCITIIGGGDTATCCAKWNTEDKVSHVSTGGGASLELLEGKVLPGVDALSNV,8.8916665,0.9489831652363674,s^(-1),wildtype,SABIO, +train_WT_idx002754,train,kcat,esmc,5,WT,2754,1.10.3.2,Marinomonas mediterranea,"2,6-dimethoxyphenol",O=C(O)[C@H](O)COP(=O)(O)O,MSLSNKLTLDKLDVKGKRVVMRVDFNVPMKNNQITNNQRIKAAVPSIKFCLDNGAKSVVLMSHLGRPDGVPMPDKYSLEPVAAELKSLLGKDVLFLKDCVGSEVENACANPAAGTVILLENLRFHVEEEGKGKDASGNKVKAEPAKIDAFRASLSKLGDVYVNDAFGTAHRAHSSMVGVNLPQKAGGFLMKKELNYFAKALESPERPFLAILGGAKVADKIQLINNMLDKVNEMIIGGGMAFTFLKVLNNMEIGTSLYDEEGAKIVKDLMAKAEKNGVKITLPVDFVTADKFDENAKTGQATVASGIPAGWMGLDCGTESSKKYAEAVARAKQIVWNGPVGVFEWEAFARGTKSLMDEVVKATSRGCITIIGGGDTATCCAKWNTEDKVSHVSTGGGASLELLEGKVLPGVDALSNV,3.983333,0.6002466142218581,s^(-1),wildtype,SABIO, +train_WT_idx002756,train,kcat,esmc,5,WT,2756,1.10.3.2,Marinomonas mediterranea,"2,6-dimethoxyphenol",O=C(OP(=O)(O)O)[C@H](O)COP(=O)(O)O,MGFTKKSLDQIDVKDKRVFMRVDFNVPMEKGKITNTKRIDATIPSIQYCLDHGCKAVVLASHLGRPDGHVVPELTLKPVAEKLEEILKHKVIFLNDCVGEEVIKACANPAPGSVILLENVRFHPEEEGSSIVDGKKVKADPEKVKEFREQLTKLGDVYVNDAFGTVHRAHSTMVGVNLSPKVSGFLVKKELGYFAKAFDHINRPYLGILGGAKVADKIPIINNFLEKVDQLIICGGMAYTFLAASKNMKIGKSLFDASKVEMCKELLAKAEAKKVEILLPFDFVACDKFGEDANTQICTLEEGIPEGWEGVDCGPKTSALWREKILAAKTIMWNGPCGVFEIDKFSAGTKALCEAVAAATQAGVLTIVGGGDTPTALKKFGLDKQVSHISTGGGASLELLQGLPLPGVANLDDAE,984.0,2.9929950984313414,s^(-1),wildtype,SABIO, +train_WT_idx002757,train,kcat,esmc,5,WT,2757,1.10.3.2,Marinomonas mediterranea,catechol,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MGFTKKSLDQIDVKDKRVFMRVDFNVPMEKGKITNTKRIDATIPSIQYCLDHGCKAVVLASHLGRPDGHVVPELTLKPVAEKLEEILKHKVIFLNDCVGEEVIKACANPAPGSVILLENVRFHPEEEGSSIVDGKKVKADPEKVKEFREQLTKLGDVYVNDAFGTVHRAHSTMVGVNLSPKVSGFLVKKELGYFAKAFDHINRPYLGILGGAKVADKIPIINNFLEKVDQLIICGGMAYTFLAASKNMKIGKSLFDASKVEMCKELLAKAEAKKVEILLPFDFVACDKFGEDANTQICTLEEGIPEGWEGVDCGPKTSALWREKILAAKTIMWNGPCGVFEIDKFSAGTKALCEAVAAATQAGVLTIVGGGDTPTALKKFGLDKQVSHISTGGGASLELLQGLPLPGVANLDDAE,136.0,2.1335389083702174,s^(-1),wildtype,SABIO, +train_WT_idx002759,train,kcat,esmc,5,WT,2759,1.10.3.2,Marinomonas mediterranea,catechol,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSLSSKLSVQDLDLKDKRVFIRVDFNVPLDGKKITSNQRIVAALPTIKYVLEHHPRYVVLASHLGRPNGERNEKYSLAPVAKELQSLLGKDVTFLNDCVGPEVEAAVKASAPGSVILLENLRYHIEEEGSRKVDGQKVKASKEDVQKFRHELSSLADVYINDAFGTAHRAHSSMVGFDLPQRAAGFLLEKELKYFGKALENPTRPFLAILGGAKVADKIQLIDNLLDKVDSIIIGGGMAFTFKKVLENTEIGDSIFDKAGAEIVPKLMEKAKAKGVEVVLPVDFIIADAFSADANTKTVTDKEGIPAGWQGLDNGPESRKLFAATVAKAKTIVWNGPPGVFEFEKFAAGTKALLDEVVKSSAAGNTVIIGGGDTATVAKKYGVTDKISHVSTGGGASLELLEGKELPGVAFLSEKK,58.6,1.7678976160180906,s^(-1),wildtype,BRENDA, +train_WT_idx002761,train,kcat,esmc,5,WT,2761,1.10.3.2,Rhizobium meliloti,"2,6-dimethoxyphenol",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MPMDFQPTSSHSNWVVQKFGGTSVGKFPVQIVDDIVKHYSKPDGPNNNVAVVCSARSSYTKAEGTTSRLLKCCDLASQESEFQDIIEVIRQDHIDNADRFILNPALQAKLVDDTNKELELVKKYLNASKVLGEVSSRTVDLVMSCGEKLSCLFMTALCNDRGCKAKYVDLSHIVPSDFSASALDNSFYTFLVQALKEKLAPFVSAKERIVPVFTGFFGLVPTGLLNGVGRGYTDLCAALIAVAVNADELQVWKEVDGIFTADPRKVPEARLLDSVTPEEASELTYYGSEVIHPFTMEQVIRAKIPIRIKNVQNPLGNGTIIYPDNVAKKGESTPPHPPENLSSSFYEKRKRGATAITTKNDIFVINIHSNKKTLSHGFLAQIFTILDKYKLVVDLISTSEVHVSMALPIPDADSLKSLRQAEEKLRILGSVDITKKLSIVSLVGKHMKQYIGIAGTMFTTLAEEGINIEMISQGANEINISCVINESDSIKALQCIHAKLLSERTNTSNQFEHAIDERLEQLKRLGI,469.3,2.6714505542124947,s^(-1),wildtype,SABIO, +train_WT_idx002762,train,kcat,esmc,5,WT,2762,1.10.3.2,Rhizobium meliloti,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",C[C@@H](O)[C@H](N)C(=O)O,MPMDFQPTSSHSNWVVQKFGGTSVGKFPVQIVDDIVKHYSKPDGPNNNVAVVCSARSSYTKAEGTTSRLLKCCDLASQESEFQDIIEVIRQDHIDNADRFILNPALQAKLVDDTNKELELVKKYLNASKVLGEVSSRTVDLVMSCGEKLSCLFMTALCNDRGCKAKYVDLSHIVPSDFSASALDNSFYTFLVQALKEKLAPFVSAKERIVPVFTGFFGLVPTGLLNGVGRGYTDLCAALIAVAVNADELQVWKEVDGIFTADPRKVPEARLLDSVTPEEASELTYYGSEVIHPFTMEQVIRAKIPIRIKNVQNPLGNGTIIYPDNVAKKGESTPPHPPENLSSSFYEKRKRGATAITTKNDIFVINIHSNKKTLSHGFLAQIFTILDKYKLVVDLISTSEVHVSMALPIPDADSLKSLRQAEEKLRILGSVDITKKLSIVSLVGKHMKQYIGIAGTMFTTLAEEGINIEMISQGANEINISCVINESDSIKALQCIHAKLLSERTNTSNQFEHAIDERLEQLKRLGI,49.3,1.69284691927723,s^(-1),wildtype,SABIO, +train_WT_idx002763,train,kcat,esmc,5,WT,2763,1.10.3.2,Rhizobium meliloti,guaiacol,N[C@@H](CC(=O)O)C(=O)O,MRVLKFGGTSVANAERFLRVADILESNARQGQVATVLSAPAKITNHLVAMIEKTISGQDALPNISDAERIFAELLTGLAAAQPGFPLAQLKTFVDQEFAQIKHVLHGISLLGQCPDSINAALICRGEKMSIAIMAGVLEARGHNVTVIDPVEKLLAVGHYLESTVDIAESTRRIAASRIPADHMVLMAGFTAGNEKGELVVLGRNGSDYSAAVLAACLRADCCEIWTDVDGVYTCDPRQVPDARLLKSMSYQEAMELSYFGAKVLHPRTITPIAQFQIPCLIKNTGNPQAPGTLIGASRDEDELPVKGISNLNNMAMFSVSGPGMKGMVGMAARVFAAMSRARISVVLITQSSSEYSISFCVPQSDCVRAERAMQEEFYLELKEGLLEPLAVTERLAIISVVGDGMRTLRGISAKFFAALARANINIVAIAQGSSERSISVVVNNDDATTGVRVTHQMLFNTDQVIEVFVIGVGGVGGALLEQLKRQQSWLKNKHIDLRVCGVANSKALLTNVHGLNLENWQEELAQAKEPFNLGRLIRLVKEYHLLNPVIVDCTSSQAVADQYADFLREGFHVVTPNKKANTSSMDYYHQLRYAAEKSRRKFLYDTNVGAGLPVIENLQNLLNAGDELMKFSGILSGSLSYIFGKLDEGMSFSEATTLAREMGYTEPDPRDDLSGMDVARKLLILARETGRELELADIEIEPVLPAEFNAEGDVAAFMANLSQLDDLFAARVAKARDEGKVLRYVGNIDEDGVCRVKIAEVDGNDPLFKVKNGENALAFYSHYYQPLPLVLRGYGAGNDVTAAGVFADLLRTLSWKLGV,0.39,-0.4089353929735008,s^(-1),wildtype,SABIO, +train_WT_idx002764,train,kcat,esmc,5,WT,2764,1.10.3.2,Paenibacillus glucanolyticus,"2,6-dimethoxyphenol",N[C@@H](CC(=O)O)C(=O)O,MSEIVVSKFGGTSVADFDAMNRSADIVLSDANVRLVVLSASAGITNLLVALAEGLEPGERFEKLDAIRNIQFAILERLRYPNVIREEIERLLENITVLAEAAALATSPALTDELVSHGELMSTLLFVEILRERDVQAQWFDVRKVMRTNDRFGRAEPDIAALAELAALQLLPRLNEGLVITQGFIGSENKGRTTTLGRGGSDYTAALLAEALHASRVDIWTDVPGIYTTDPRVVSAAKRIDEIAFAEAAEMATFGAKVLHPATLLPAVRSDIPVFVGSSKDPRAGGTLVCNKTENPPLFRALALRRNQTLLTLHSLNMLHSRGFLAEVFGILARHNISVDLITTSEVSVALTLDTTGSTSTGDTLLTQSLLMELSALCRVEVEEGLALVALIGNDLSKACGVGKEVFGVLEPFNIRMICYGASSHNLCFLVPGEDAEQVVQKLHSNLFE,98.0,1.9912260756924949,s^(-1),wildtype,SABIO, +train_WT_idx002765,train,kcat,esmc,5,WT,2765,1.10.3.2,Paenibacillus glucanolyticus,catechol,N[C@@H](CC(=O)O)C(=O)O,MATLKPSFTVSPPNSNPIRFGSFPPQCFLRVPKPRRLILPRFRKTTGGGGGLIRCELPDFHLSATATTVSGVSTVNLVDQVQIPKGEMWSVHKFGGTCVGNSQRIRNVAEVIINDNSERKLVVVSAMSKVTDMMYDLIRKAQSRDDSYLSALEAVLEKHRLTARDLLDGDDLASFLSHLHNDISNLKAMLRAIYIAGHASESFSDFVAGHGELWSAQMLSYVVRKTGLECKWMDTRDVLIVNPTSSNQVDPDFGESEKRLDKWFSLNPSKIIIATGFIASTPQNIPTTLKRDGSDFSAAIMGALLRARQVTIWTDVDGVYSADPRKVNEAVILQTLSYQEAWEMSYFGANVLHPRTIIPVMRYNIPIVIRNIFNLSAPGTIICQPPEDDYDLKLTTPVKGFATIDNLALINVEGTGMAGVPGTASDIFGCVKDVGANVIMISQASSEHSVCFAVPEKEVNAVSEALRSRFSEALQAGRLSQIEVIPNCSILAAVGQKMASTPGVSCTLFSALAKANINVRAISQGCSEYNVTVVIKREDSVKALRAVHSRFFLSRTTLAMGIVGPGLIGATLLDQLRDQAAVLKQEFNIDLRVLGITGSKKMLLSDIGIDLSRWRELLNEKGTEADLDKFTQQVHGNHFIPNSVVVDCTADSAIASRYYDWLRKGIHVITPNKKANSGPLDQYLKLRDLQRKSYTHYFYEATVGAGLPIISTLRGLLETGDKILRIEGICSGTLSYLFNNFVGDRSFSEVVTEAKNAGFTEPDPRDDLSGTDVARKVIILARESGLKLDLADLPIRSLVPEPLKGCTSVEEFMEKLPQYDGDLAKERLDAENSGEVLRYVGVVDAVNQKGTVELRRYKKEHPFAQLAGSDNIIAFTTTRYKDHPLIVRGPGAGAQVTAGGIFSDILRLASYLGAPS,7.300000000000001,0.8633228601204559,s^(-1),wildtype,SABIO, +train_WT_idx002766,train,kcat,esmc,5,WT,2766,1.10.3.2,Acidobacteriaceae,"2,6-dimethoxyphenol",N[C@@H](CC(=O)O)C(=O)O,MPVVSLAKVVTSPAVAGDLAVRVPFIYGKRLVSNRVSFGKLRRRSCIGQCVRSELQSPRVLGSVTDLALDNSVENGHLPKGDSWAVHKFGGTCVGNSERIKDVAAVVVKDDSERKLVVVSAMSKVTDMMYDLIHRAESRDDSYLSALSGVLEKHRATAVDLLDGDELSSFLARLNDDINNLKAMLRAIYIAGHATESFSDFVVGHGELWSAQMLAAVVRKSGLDCTWMDARDVLVVIPTSSNQVDPDFVESEKRLEKWFTQNSAKIIIATGFIASTPQNIPTTLKRDGSDFSAAIMSALFRSHQLTIWTDVDGVYSADPRKVSEAVVLKTLSYQEAWEMSYFGANVLHPRTIIPVMKYDIPIVIRNIFNLSAPGTMICRQIDDEDGFKLDAPVKGFATIDNLALVNVEGTGMAGVPGTASAIFSAVKEVGANVIMISQASSEHSVCFAVPEKEVKAVSEALNSRFRQALAGGRLSQIEIIPNCSILAAVGQKMASTPGVSATFFNALAKANINIRAIAQGCSEFNITVVVKREDCIRALRAVHSRFYLSRTTLAVGIIGPGLIGGTLLDQIRDQAAVLKEEFKIDLRVIGITGSSKMLMSESGIDLSRWRELMKEEGEKADMEKFTQYVKGNHFIPNSVMVDCTADADIASCYYDWLLRGIHVVTPNKKANSGPLDQYLKIRDLQRKSYTHYFYEATVGAGLPIISTLRGLLETGDKILRIEGIFSGTLSYLFNNFVGTRSFSEVVAEAKQAGFTEPDPRDDLSGTDVARKVTILARESGLKLDLEGLPVQNLVPKPLQACASAEEFMEKLPQFDEELSKQREEAEAAGEVLRYVGVVDAVEKKGTVELKRYKKDHPFAQLSGADNIIAFTTKRYKEQPLIVRGPGAGAQVTAGGIFSDILRLAFYLGAPS,5.0,0.6989700043360189,s^(-1),wildtype,SABIO, +train_WT_idx002767,train,kcat,esmc,5,WT,2767,1.10.3.2,Bacillus sp.,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",N[C@@H](CC(=O)O)C(=O)O,MAATRVRCCHSNAAFTRLPLTRHRNSPTLPISLNRVDFPTLKKLSLPIGDGSSIRKVSGSGSRNIVRAVLEEKKTEAITEVDEKGITCVMKFGGSSVASAERMKEVADLILTFPEESPVIVLSAMGKTTNNLLLAGEKAVSCGVSNASEIEELSIIKELHIRTVKELNIDPSVILTYLEELEQLLKGIAMMKELTLRTRDYLVSFGECLSTRIFAAYLNTIGVKARQYDAFEIGFITTDDFTNGDILEATYPAVAKRLYDDWMHDPAVPIVTGFLGKGWKTGAVTTLGRGGSDLTATTIGKALGLKEIQVWKDVDGVLTCDPTIYKRATPVPYLTFDEAAELAYFGAQVLHPQSMRPAREGEIPVRVKNSYNPKAPGTIITKTRDMTKSILTSIVLKRNVTMLDIASTRMLGQVGFLAKVFSIFEELGISVDVVATSEVSISLTLDPSKLWSRELIQQELDHVVEELEKIAVVNLLKGRAIISLIGNVQHSSLILERAFHVLYTKGVNVQMISQGASKVNISFIVNEAEAEGCVQALHKSFFESGDLSELLIQPRLGNGSPVRTLQVEN,23.4,1.3692158574101427,s^(-1),wildtype,SABIO, +train_WT_idx002768,train,kcat,esmc,5,WT,2768,1.10.3.2,Bacillus sp.,"2,6-dimethoxyphenol",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSEIVVSKFGGTSVADFDAMNRSADIVLSDANVRLVVLSASAGITNLLVALAEGLEPGERFEKLDAIRNIQFAILERLRYPNVIREEIERLLENITVLAEAAALATSPALTDELVSHGELMSTLLFVEILRERDVQAQWFDVRKVMRTNDRFGRAEPDIAALAELAALQLLPRLNEGLVITQGFIGSENKGRTTTLGRGGSDYTAALLAEALHASRVDIWTDVPGIYTTDPRVVSAAKRIDEIAFAEAAEMATFGAKVLHPATLLPAVRSDIPVFVGSSKDPRAGGTLVCNKTENPPLFRALALRRNQTLLTLHSLNMLHSRGFLAEVFGILARHNISVDLITTSEVSVALTLDTTGSTSTGDTLLTQSLLMELSALCRVEVEEGLALVALIGNDLSKACGVGKEVFGVLEPFNIRMICYGASSHNLCFLVPGEDAEQVVQKLHSNLFE,13.2,1.1205739312058498,s^(-1),wildtype,SABIO, +train_WT_idx002771,train,kcat,esmc,5,WT,2771,1.10.3.2,Thermus thermophilus,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",CN(CC(=O)O)C(=N)N,MPFGNTHNKFKLNYKPEEEYPDLSKHNNHMAKVLTLELYKKLRDKETPSGFTVDDVIQTGVDNPGHPFIMTVGCVAGDEESYEVFKELFDPIISDRHGGYKPTDKHKTDLNHENLKGGDDLDPNYVLSSRVRTGRSIKGYTLPPHCSRGERRAVEKLSVEALNSLTGEFKGKYYPLKSMTEKEQQQLIDDHFLFDKPVSPLLLASGMARDWPDARGIWHNDNKSFLVWVNEEDHLRVISMEKGGNMKEVFRRFCVGLQKIEEIFKKAGHPFMWNQHLGYVLTCPSNLGTGLRGGVHVKLAHLSKHPKFEEILTRLRLQKRGTGGVDTAAVGSVFDVSNADRLGSSEVEQVQLVVDGVKLMVEMEKKLEKGQSIDDMIPAQK,169.08,2.2280922391569815,s^(-1),wildtype,SABIO, +train_WT_idx002772,train,kcat,esmc,5,WT,2772,1.10.3.2,Thermus thermophilus,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",CN(CC(=O)O)C(=N)NP(=O)(O)O,MPFGNTHNKFKLNYKPEEEYPDLSKHNNHMAKVLTLELYKKLRDKETPSGFTVDDVIQTGVDNPGHPFIMTVGCVAGDEESYEVFKELFDPIISDRHGGYKPTDKHKTDLNHENLKGGDDLDPNYVLSSRVRTGRSIKGYTLPPHCSRGERRAVEKLSVEALNSLTGEFKGKYYPLKSMTEKEQQQLIDDHFLFDKPVSPLLLASGMARDWPDARGIWHNDNKSFLVWVNEEDHLRVISMEKGGNMKEVFRRFCVGLQKIEEIFKKAGHPFMWNQHLGYVLTCPSNLGTGLRGGVHVKLAHLSKHPKFEEILTRLRLQKRGTGGVDTAAVGSVFDVSNADRLGSSEVEQVQLVVDGVKLMVEMEKKLEKGQSIDDMIPAQK,467.3333,2.6696267279341943,s^(-1),wildtype,SABIO, +train_WT_idx002773,train,kcat,esmc,5,WT,2773,1.10.3.2,Thermus thermophilus,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",O=C([O-])C(=O)[O-],MISGILASPGIAFGKALLLKEDEIVIDRKKISADQVDQEVERFLSGRAKASAQLETIKTKAGETFGEEKEAIFEGHIMLLEDEELEQEIIALIKDKHMTADAAAHEVIEGQASALEELDDEYLKERAADVRDIGKRLLRNILGLKIIDLSAIQDEVILVAADLTPSETAQLNLKKVLGFITDAGGRTSHTSIMARSLELPAIVGTGSVTSQVKNDDYLILDAVNNQVYVNPTNEVIDKMRAVQEQVASEKAELAKLKDLPAITLDGHQVEVCANIGTVRDVEGAERNGAEGVGLYRTEFLFMDRDALPTEEEQFAAYKAVAEACGSQAVIVRTMDIGGDKELPYMNFPKEENPFLGWRAIRIAMDRREILRDQLRAILRASAFGKLRIMFPMIISVEEVRALRKEIEIYKQELRDEGKAFDESIEIGVMVETPAAATIARHLAKEVDFFSIGTNDLTQYTLAVDRGNDMISHLYQPMSPSVLNLIKQVIDASHAEGKWTGMCGELAGDERATLLLLGMGLDEFSMSAISIPRIKKIIRNTNFEDAKVLAEQALAQPTTDELMTLVNKFIEEKTIC,63.33333,1.8016323233755616,s^(-1),wildtype,SABIO, +train_WT_idx002774,train,kcat,esmc,5,WT,2774,1.10.3.2,Thermus thermophilus,syringaldazine,C=C(OP(=O)(O)O)C(=O)O,MISGILASPGIAFGKALLLKEDEIVIDRKKISADQVDQEVERFLSGRAKASAQLETIKTKAGETFGEEKEAIFEGHIMLLEDEELEQEIIALIKDKHMTADAAAHEVIEGQASALEELDDEYLKERAADVRDIGKRLLRNILGLKIIDLSAIQDEVILVAADLTPSETAQLNLKKVLGFITDAGGRTSHTSIMARSLELPAIVGTGSVTSQVKNDDYLILDAVNNQVYVNPTNEVIDKMRAVQEQVASEKAELAKLKDLPAITLDGHQVEVCANIGTVRDVEGAERNGAEGVGLYRTEFLFMDRDALPTEEEQFAAYKAVAEACGSQAVIVRTMDIGGDKELPYMNFPKEENPFLGWRAIRIAMDRREILRDQLRAILRASAFGKLRIMFPMIISVEEVRALRKEIEIYKQELRDEGKAFDESIEIGVMVETPAAATIARHLAKEVDFFSIGTNDLTQYTLAVDRGNDMISHLYQPMSPSVLNLIKQVIDASHAEGKWTGMCGELAGDERATLLLLGMGLDEFSMSAISIPRIKKIIRNTNFEDAKVLAEQALAQPTTDELMTLVNKFIEEKTIC,94.16667,1.9738972128090506,s^(-1),wildtype,SABIO, +train_WT_idx002775,train,kcat,esmc,5,WT,2775,1.10.3.2,Thermus thermophilus,syringaldazine,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MGQEKLYIEKELSWLSFNERVLQEAADKSNPLIERMRFLGIYSNNLDEFYKVRFAELKRRIIISEEQGSNSHSRHLLGKIQSRVLKADQEFDGLYNELLLEMARNQIFLINERQLSVNQQNWLRHYFKQYLRQHITPILINPDTDLVQFLKDDYTYLAVEIIRGDTIRYALLEIPSDKVPRFVNLPPEAPRRRKPMILLDNILRYCLDDIFKGFFDYDALNAYSMKMTRDAEYDLVHEMEASLMELMSSSLKQRLTAEPVRFVYQRDMPNALVEVLREKLTISRYDSIVPGGRYHNFKDFINFPNVGKANLVNKPLPRLRHIWFDKAQFRNGFDAIRERDVLLYYPYHTFEHVLELLRQASFDPSVLAIKINIYRVAKDSRIIDSMIHAAHNGKKVTVVVELQARFDEEANIHWAKRLTEAGVHVIFSAPGLKIHAKLFLISRKENGEVVRYAHIGTGNFNEKTARLYTDYSLLTADARITNEVRRVFNFIENPYRPVTFDYLMVSPQNSRRLLYEMVDREIANAQQGLPSGITLKLNNLVDKGLVDRLYAASSSGVPVNLLVRGMCSLIPNLEGISDNIRAISIVDRYLEHDRVYIFENGGDKKVYLSSADWMTRNIDYRIEVATPLLDPRLKQRVLDIIDILFSDTVKARYIDKELSNRYVPRGNRRKVRAQLAIYDYIKSLEQPE,0.08833333,-1.053875397171326,s^(-1),wildtype,SABIO, +train_WT_idx002776,train,kcat,esmc,5,WT,2776,1.10.3.2,Thermus thermophilus,syringaldazine,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,MKPLVVFVLGGPGAGKGTQCARIVEKYGYTHLSAGELLRDERKNPDSQYGELIEKYIKEGKIVPVEITISLLKREMDQTMAANAQKNKFLIDGFPRNQDNLQGWNKTMDGKADVSFVLFFDCNNEICIERCLERGKSSGRSDDNRESLEKRIQTYLQSTKPIIDLYEEMGKVKKIDASKSVDEVFDEVVQIFDKEG,111.0,2.0453229787866576,s^(-1),wildtype,SABIO, +train_WT_idx002777,train,kcat,esmc,5,WT,2777,1.10.3.2,Thermus thermophilus,syringaldazine,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MMEKSKPNVVFVLGGPGSGKGTQCANIVRDFGWVHLSAGDLLRQEQQSGSKDGEMIATMIKNGEIVPSIVTVKLLKNAIDANQGKNFLVDGFPRNEENNNSWEENMKDFVDTKFVLFFDCPEEVMTQRLLKRGESSGRSDDNIESIKKRFNTFNVQTKLVIDHYNKFDKVKIIPANRDVNEVYNDVENLFKSMGF,410.0,2.6127838567197355,s^(-1),wildtype,SABIO, +train_WT_idx002778,train,kcat,esmc,5,WT,2778,1.10.3.2,Streptomyces coelicolor,syringaldazine,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MKPLVVFVLGGPGAGKGTQCARIVEKYGYTHLSAGELLRDERKNPDSQYGELIEKYIKEGKIVPVEITISLLKREMDQTMAANAQKNKFLIDGFPRNQDNLQGWNKTMDGKADVSFVLFFDCNNEICIERCLERGKSSGRSDDNRESLEKRIQTYLQSTKPIIDLYEEMGKVKKIDASKSVDEVFDEVVQIFDKEG,101.0,2.0043213737826426,s^(-1),wildtype,SABIO, +train_WT_idx002779,train,kcat,esmc,5,WT,2779,1.10.3.2,Streptomyces coelicolor,"2,6-dimethoxyphenol",N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]2O)c(O)n1,MKPLVVFVLGGPGAGKGTQCARIVEKYGYTHLSAGELLRDERKNPDSQYGELIEKYIKEGKIVPVEITISLLKREMDQTMAANAQKNKFLIDGFPRNQDNLQGWNKTMDGKADVSFVLFFDCNNEICIERCLERGKSSGRSDDNRESLEKRIQTYLQSTKPIIDLYEEMGKVKKIDASKSVDEVFDEVVQIFDKEG,97.5,1.9890046156985368,s^(-1),wildtype,SABIO, +train_WT_idx002780,train,kcat,esmc,5,WT,2780,1.10.3.2,Streptomyces coelicolor,"2,6-dimethoxyphenol",N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(O)n1,MMEKSKPNVVFVLGGPGSGKGTQCANIVRDFGWVHLSAGDLLRQEQQSGSKDGEMIATMIKNGEIVPSIVTVKLLKNAIDANQGKNFLVDGFPRNEENNNSWEENMKDFVDTKFVLFFDCPEEVMTQRLLKRGESSGRSDDNIESIKKRFNTFNVQTKLVIDHYNKFDKVKIIPANRDVNEVYNDVENLFKSMGF,22.0,1.3424226808222062,s^(-1),wildtype,SABIO, +train_WT_idx002781,train,kcat,esmc,5,WT,2781,1.10.3.2,Streptomyces coelicolor,"2,6-dimethoxyphenol",O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,MKMANPKYKRILIKLSGEALAGERGVGIDIQTVQTIAKEIQEVHSLGIEIALVIGGGNLWRGEPAAEAGMDRVQADYTGMLGTVMNALVMADSLQQVGVDTRVQTAIAMQQVAEPYVRGRALRHLEKGRIVIFGAGIGSPYFSTDTTAALRAAEIEADAILMAKNGVDGVYNADPKKDKTAVKFEELTHRDVINKGLRIMDSTASTLSMDNDIDLVVFNMNQPGNIKRVVFGENIGTTVSNNIEEKE,175.0,2.2430380486862944,s^(-1),wildtype,SABIO, +train_WT_idx002782,train,kcat,esmc,5,WT,2782,1.10.3.2,Streptomyces coelicolor,"2,6-dimethoxyphenol",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKMANPKYKRILIKLSGEALAGERGVGIDIQTVQTIAKEIQEVHSLGIEIALVIGGGNLWRGEPAAEAGMDRVQADYTGMLGTVMNALVMADSLQQVGVDTRVQTAIAMQQVAEPYVRGRALRHLEKGRIVIFGAGIGSPYFSTDTTAALRAAEIEADAILMAKNGVDGVYNADPKKDKTAVKFEELTHRDVINKGLRIMDSTASTLSMDNDIDLVVFNMNQPGNIKRVVFGENIGTTVSNNIEEKE,175.0,2.2430380486862944,s^(-1),wildtype,SABIO, +train_WT_idx002783,train,kcat,esmc,5,WT,2783,1.10.3.2,Streptomyces coelicolor,"2,6-dimethoxyphenol",N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MTAIAPVITIDGPSGAGKGTLCKAMAEALQWHLLDSGAIYRVLALAALHHHVDVASEDALVPLASHLDVRFVSTNGNLEVILEGEDVSGEIRTQEVANAASQVAAFPRVREALLRRQRAFRELPGLIADGRDMGTVVFPDAPVKIFLDASSEERAHRRMLQLQEKGFSVNFERLLAEIKERDDRDRNRAVAPLVPAADALVLDSTTLSIEQVIEKALQYARQKLALA,103.0,2.012837224705172,s^(-1),wildtype,SABIO, +train_WT_idx002784,train,kcat,esmc,5,WT,2784,1.10.3.2,Streptomyces coelicolor,"2,6-dimethoxyphenol",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MTAIAPVITIDGPSGAGKGTLCKAMAEALQWHLLDSGAIYRVLALAALHHHVDVASEDALVPLASHLDVRFVSTNGNLEVILEGEDVSGEIRTQEVANAASQVAAFPRVREALLRRQRAFRELPGLIADGRDMGTVVFPDAPVKIFLDASSEERAHRRMLQLQEKGFSVNFERLLAEIKERDDRDRNRAVAPLVPAADALVLDSTTLSIEQVIEKALQYARQKLALA,108.0,2.03342375548695,s^(-1),wildtype,SABIO, +train_WT_idx002785,train,kcat,esmc,5,WT,2785,1.10.3.2,Streptomyces coelicolor,"2,6-dimethoxyphenol",O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,MTAIAPVITIDGPSGAGKGTLCKAMAEALQWHLLDSGAIYRVLALAALHHHVDVASEDALVPLASHLDVRFVSTNGNLEVILEGEDVSGEIRTQEVANAASQVAAFPRVREALLRRQRAFRELPGLIADGRDMGTVVFPDAPVKIFLDASSEERAHRRMLQLQEKGFSVNFERLLAEIKERDDRDRNRAVAPLVPAADALVLDSTTLSIEQVIEKALQYARQKLALA,0.82,-0.08618614761628333,s^(-1),wildtype,SABIO, +train_WT_idx002787,train,kcat,esmc,5,WT,2787,1.10.3.2,Streptomyces coelicolor,"2,6-dimethoxyphenol",N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(O)n1,MSRLSAAVVAIDGPAGTGKSSVSRRLARELGARFLDTGAMYRIVTLAVLRAGADPSDIAAVETIASTVQMSLGYDPDGDSCYLAGEDVSVEIRGDAVTRAVSAVSSVPAVRTRLVELQRTMAEGPGSIVVEGRDIGTVVFPDAPVKIFLTASAETRARRRNAQNVAAGLADDYDGVLADVRRRDHLDSTRAVSPLQAAGDAVIVDTSDMTEAEVVAHLLELVTRRSEAVR,30.0,1.4771212547196624,s^(-1),wildtype,SABIO, +train_WT_idx002788,train,kcat,esmc,5,WT,2788,1.10.3.2,Streptomyces coelicolor,"2,6-dimethoxyphenol",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSRLSAAVVAIDGPAGTGKSSVSRRLARELGARFLDTGAMYRIVTLAVLRAGADPSDIAAVETIASTVQMSLGYDPDGDSCYLAGEDVSVEIRGDAVTRAVSAVSSVPAVRTRLVELQRTMAEGPGSIVVEGRDIGTVVFPDAPVKIFLTASAETRARRRNAQNVAAGLADDYDGVLADVRRRDHLDSTRAVSPLQAAGDAVIVDTSDMTEAEVVAHLLELVTRRSEAVR,12.2,1.0863598306747482,s^(-1),wildtype,SABIO, +train_WT_idx002791,train,kcat,esmc,5,WT,2791,1.10.3.2,Bacillus sp. HR03,syringaldazine,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,MEEKLKKTKIIFVVGGPGSGKGTQCEKIVQKYGYTHLSTGDLLRSEVSSGSARGKKLSEIMEKGQLVPLETVLDMLRDAMVAKVNTSKGFLIDGYPREVQQGEEFERRIGQPTLLLYVDAGPETMTQRLLKRGETSGRVDDNEETIKKRLETYYKATEPVIAFYEKRGIVRKVNAEGSVDSVFSQVCTHLDALK,971.15,2.98728631450231,s^(-1),wildtype,SABIO, +train_WT_idx002792,train,kcat,esmc,5,WT,2792,1.10.3.2,Bacillus sp. HR03,syringaldazine,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,MEEKLKKAKIIFVVGGPGSGKGTQCEKIVHKYGYTHLSTGDLLRAEVSSGSARGKKLSEIMEKGQLVPLETVLDMLRDAMVAKADTSKGFLIDGYPRQVQQGEEFERRIAQPTLLLYVDAGPETMQKRLLKRGETSGRVDDNEETIKKRLETYYKATEPVIAFYEKRGIVRKVNAEGSVDNVFSQVCTHLDALK,17.0,1.2304489213782739,s^(-1),wildtype,SABIO, +train_WT_idx002793,train,kcat,esmc,5,WT,2793,1.10.3.2,Bacillus sp. HR03,syringaldazine,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,MNLVLMGLPGAGKGTQGERIVEDYGIPHISTGDMFRAAMKEETPLGLEAKSYIDKGELVPDEVTIGIVKERLGKDDCERGFLLDGFPRTVAQAEALEEILEEYGKPIDYVINIEVDKDVLMERLTGRRICSVCGTTYHLVFNPPKTPGICDKDGGELYQRADDNEETVSKRLEVNMKQTQPLLDFYSEKGYLANVNGQQDIQDVYADVKDLLGGLKK,0.135,-0.8696662315049939,s^(-1),wildtype,SABIO, +train_WT_idx002794,train,kcat,esmc,5,WT,2794,1.10.3.2,Bacillus sp. HR03,syringaldazine,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MNLVLMGLPGAGKGTQGERIVEDYGIPHISTGDMFRAAMKEETPLGLEAKSYIDKGELVPDEVTIGIVKERLGKDDCERGFLLDGFPRTVAQAEALEEILEEYGKPIDYVINIEVDKDVLMERLTGRRICSVCGTTYHLVFNPPKTPGICDKDGGELYQRADDNEETVSKRLEVNMKQTQPLLDFYSEKGYLANVNGQQDIQDVYADVKDLLGGLKK,0.07333333,-1.1346985936381149,s^(-1),wildtype,SABIO, +train_WT_idx002795,train,kcat,esmc,5,WT,2795,1.10.3.2,Bacillus sp. HR03,syringaldazine,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,MATGGAAADLEDVQTVDLMSELLRRLKCSQKPDKRLIFIGPPGSGKGTQSPVVKDEYCLCHLSTGDMLRAAVASKTPLGVKAKEAMEKGELVSDDLVVGIIDEAMNKPKCQKGFILDGFPRTVTQAEKLDEMLKRRGTEIDKVLNFAIDDAILEERITGRWIHPSSGRSYHTKFAPPKTPGVDDITGEPLIQRKDDNADVLKSRLAAFHSQTQPVIDYYAKKAVLTNIQAEKAPQEVTSEVKKALS,3.65,0.5622928644564748,s^(-1),wildtype,SABIO, +train_WT_idx002797,train,kcat,esmc,5,WT,2797,1.10.3.2,Bacillus sp. HR03,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MTAQRSTTNPVLEPLVAVHREIYPKADLSILQRAYEVADQRHASQLRQSGDPYITHPLAVANILAELGMDTTTLVAALLHDTVEDTGYTLEALTEEFGEEVGHLVDGVTKLDRVVLGSAAEGETIRKMITAMARDPRVLVIKVADRLHNMRTMRFLPPEKQARKARETLEVIAPLAHRLGMASVKWELEDLSFAILHPKKYEEIVRLVAGRAPSRDTYLAKVRAEIVNTLTASKIKATVEGRPKHYWSIYQKMIVKGRDFDDIHDLVGVRILCDEIRDCYAAVGVVHSLWQPMAGRFKDYIAQPRYGVYQSLHTTVVGPEGKPLEVQIRTRDMHRTAEYGIAAHWRYKEAKGRNGVLHPHAAAEIDDMAWMRQLLDWQREAADPGEFLESLRYDLAVQEIFVFTPKGDVITLPTGSTPVDFAYAVHTEVGHRCIGARVNGRLVALERKLENGEVVEVFTSKAPNAGPSRDWQQFVVSPRAKTKIRQWFAKERREEALETGKDAMAREVRRGGLPLQRLVNGESMAAVARELHYADVSALYTAIGEGHVSAKHVVQRLLAELGGIDQAEEELAERSTPATMPRRPRSTDDVGVSVPGAPGVLTKLAKCCTPVPGDVIMGFVTRGGGVSVHRTDCTNAASLQQQAERIIEVLWAPSPSSVFLVAIQVEALDRHRLLSDVTRALADEKVNILSASVTTSGDRVAISRFTFEMGDPKHLGHLLNAVRNVEGVYDVYRVTSAA,24.68,1.392345155361204,s^(-1),wildtype,SABIO, +train_WT_idx002798,train,kcat,esmc,5,WT,2798,1.10.3.2,Bacillus sp. HR03,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MTAQRSTTNPVLEPLVAVHREIYPKADLSILQRAYEVADQRHASQLRQSGDPYITHPLAVANILAELGMDTTTLVAALLHDTVEDTGYTLEALTEEFGEEVGHLVDGVTKLDRVVLGSAAEGETIRKMITAMARDPRVLVIKVADRLHNMRTMRFLPPEKQARKARETLEVIAPLAHRLGMASVKWELEDLSFAILHPKKYEEIVRLVAGRAPSRDTYLAKVRAEIVNTLTASKIKATVEGRPKHYWSIYQKMIVKGRDFDDIHDLVGVRILCDEIRDCYAAVGVVHSLWQPMAGRFKDYIAQPRYGVYQSLHTTVVGPEGKPLEVQIRTRDMHRTAEYGIAAHWRYKEAKGRNGVLHPHAAAEIDDMAWMRQLLDWQREAADPGEFLESLRYDLAVQEIFVFTPKGDVITLPTGSTPVDFAYAVHTEVGHRCIGARVNGRLVALERKLENGEVVEVFTSKAPNAGPSRDWQQFVVSPRAKTKIRQWFAKERREEALETGKDAMAREVRRGGLPLQRLVNGESMAAVARELHYADVSALYTAIGEGHVSAKHVVQRLLAELGGIDQAEEELAERSTPATMPRRPRSTDDVGVSVPGAPGVLTKLAKCCTPVPGDVIMGFVTRGGGVSVHRTDCTNAASLQQQAERIIEVLWAPSPSSVFLVAIQVEALDRHRLLSDVTRALADEKVNILSASVTTSGDRVAISRFTFEMGDPKHLGHLLNAVRNVEGVYDVYRVTSAA,1.34,0.12710479836480765,s^(-1),wildtype,SABIO, +train_WT_idx002799,train,kcat,esmc,5,WT,2799,1.10.3.2,Bacillus sp. HR03,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5ccc(O)nc5=O)O[C@@H]4COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4CO[P+](=O)O)[C@@H](O)[C@H]3O)c2[nH]1,MTAQRSTTNPVLEPLVAVHREIYPKADLSILQRAYEVADQRHASQLRQSGDPYITHPLAVANILAELGMDTTTLVAALLHDTVEDTGYTLEALTEEFGEEVGHLVDGVTKLDRVVLGSAAEGETIRKMITAMARDPRVLVIKVADRLHNMRTMRFLPPEKQARKARETLEVIAPLAHRLGMASVKWELEDLSFAILHPKKYEEIVRLVAGRAPSRDTYLAKVRAEIVNTLTASKIKATVEGRPKHYWSIYQKMIVKGRDFDDIHDLVGVRILCDEIRDCYAAVGVVHSLWQPMAGRFKDYIAQPRYGVYQSLHTTVVGPEGKPLEVQIRTRDMHRTAEYGIAAHWRYKEAKGRNGVLHPHAAAEIDDMAWMRQLLDWQREAADPGEFLESLRYDLAVQEIFVFTPKGDVITLPTGSTPVDFAYAVHTEVGHRCIGARVNGRLVALERKLENGEVVEVFTSKAPNAGPSRDWQQFVVSPRAKTKIRQWFAKERREEALETGKDAMAREVRRGGLPLQRLVNGESMAAVARELHYADVSALYTAIGEGHVSAKHVVQRLLAELGGIDQAEEELAERSTPATMPRRPRSTDDVGVSVPGAPGVLTKLAKCCTPVPGDVIMGFVTRGGGVSVHRTDCTNAASLQQQAERIIEVLWAPSPSSVFLVAIQVEALDRHRLLSDVTRALADEKVNILSASVTTSGDRVAISRFTFEMGDPKHLGHLLNAVRNVEGVYDVYRVTSAA,1.46,0.1643528557844371,s^(-1),wildtype,SABIO, +train_WT_idx002801,train,kcat,esmc,5,WT,2801,1.10.3.2,Bacillus sp. HR03,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MKSRIPVVLLACGSFNPITNMHLRMFEVARDHLHQTGMYQVIQGIISPVNDTYGKKDLAASHHRVAMARLALQTSDWIRVDPWESEQAQWMETVKVLRHHHSKLLRSPPQMEGPDHGKALFSTPAAVPELKLLCGADVLKTFQTPNLWKDAHIQEIVEKFGLVCVGRVGHDPKGYIAESPILRMHQHNIHLAKEPVQNEISATYIRRALGQGQSVKYLIPDAVITYIKDHGLYTKGSTWKGKSTQSTEGKTS,0.34,-0.46852108295774486,s^(-1),wildtype,SABIO, +train_WT_idx002802,train,kcat,esmc,5,WT,2802,1.10.3.2,Bacillus sp. HR03,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MTETTKTHVILLACGSFNPITKGHIQMFERARDYLHKTGRFIVIGGIVSPVHDSYGKQGLVSSRHRLIMCQLAVQNSDWIRVDPWECYQDTWQTTCSVLEHHRDLMKRVTGCILSNVNTPSMTPVIGQPQNETPQPIYQNSNVATKPTAAKILGKVGESLSRICCVRPPVERFTFVDENANLGTVMRYEEIELRILLLCGSDLLESFCIPGLWNEADMEVIVGDFGIVVVPRDAADTDRIMNHSSILRKYKNNIMVVKDDINHPMSVVSSTKSRLALQHGDGHVVDYLSQPVIDYILKSQLYINASG,8.8,0.9444826721501687,s^(-1),wildtype,SABIO, +train_WT_idx002803,train,kcat,esmc,5,WT,2803,1.10.3.2,Bacillus sp. HR03,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c1,MTETTKTHVILLACGSFNPITKGHIQMFERARDYLHKTGRFIVIGGIVSPVHDSYGKQGLVSSRHRLIMCQLAVQNSDWIRVDPWECYQDTWQTTCSVLEHHRDLMKRVTGCILSNVNTPSMTPVIGQPQNETPQPIYQNSNVATKPTAAKILGKVGESLSRICCVRPPVERFTFVDENANLGTVMRYEEIELRILLLCGSDLLESFCIPGLWNEADMEVIVGDFGIVVVPRDAADTDRIMNHSSILRKYKNNIMVVKDDINHPMSVVSSTKSRLALQHGDGHVVDYLSQPVIDYILKSQLYINASG,31.3,1.4955443375464486,s^(-1),wildtype,SABIO, +train_WT_idx002804,train,kcat,esmc,5,WT,2804,1.10.3.2,Bacillus sp. HR03,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MENSEKTEVVLLACGSFNPITNMHLRLFELAKDYMNGTGRYTVVKGIISPVGDAYKKKGLIPAYHRVIMAELATKNSKWVEVDTWESLQKEWKETLKVLRHHQEKLEASDCDHQQNSPTLERPGRKRKWTETQDSSQKKSLEPKTKAVPKVKLLCGADLLESFAVPNLWKSEDITQIVANYGLICVTRAGNDAQKFIYESDVLWKHRSNIHVVNEWIANDISSTKIRRALRRGQSIRYLVPDLVQEYIEKHNLYSSESEDRNAGVILAPLQRNTAEAKT,53.9,1.7315887651867388,s^(-1),wildtype,SABIO, +train_WT_idx002805,train,kcat,esmc,5,WT,2805,1.10.3.2,Bacillus sp. HR03,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c1,MENSEKTEVVLLACGSFNPITNMHLRLFELAKDYMNGTGRYTVVKGIISPVGDAYKKKGLIPAYHRVIMAELATKNSKWVEVDTWESLQKEWKETLKVLRHHQEKLEASDCDHQQNSPTLERPGRKRKWTETQDSSQKKSLEPKTKAVPKVKLLCGADLLESFAVPNLWKSEDITQIVANYGLICVTRAGNDAQKFIYESDVLWKHRSNIHVVNEWIANDISSTKIRRALRRGQSIRYLVPDLVQEYIEKHNLYSSESEDRNAGVILAPLQRNTAEAKT,53.8,1.730782275666389,s^(-1),wildtype,SABIO, +train_WT_idx002806,train,kcat,esmc,5,WT,2806,1.10.3.2,Bacillus sp. HR03,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",O=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1,MTETTKTHVILLACGSFNPITKGHIQMFERARDYLHKTGRFIVIGGIVSPVHDSYGKQGLVSSRHRLIMCQLAVQNSDWIRVDPWECYQDTWQTTCSVLEHHRDLMKRVTGCILSNVNTPSMTPVIGQPQNETPQPIYQNSNVATKPTAAKILGKVGESLSRICCVRPPVERFTFVDENANLGTVMRYEEIELRILLLCGSDLLESFCIPGLWNEADMEVIVGDFGIVVVPRDAADTDRIMNHSSILRKYKNNIMVVKDDINHPMSVVSSTKSRLALQHGDGHVVDYLSQPVIDYILKSQLYINASG,6.9,0.8388490907372553,s^(-1),wildtype,SABIO, +train_WT_idx002807,train,kcat,esmc,5,WT,2807,1.10.3.2,Bacillus sp. HR03,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKSRIPVVLLACGSFNPITNMHLRMFEVARDHLHQTGMYQVIQGIISPVNDTYGKKDLAASHHRVAMARLALQTSDWIRVDPWESEQAQWMETVKVLRHHHSKLLRSPPQMEGPDHGKALFSTPAAVPELKLLCGADVLKTFQTPNLWKDAHIQEIVEKFGLVCVGRVGHDPKGYIAESPILRMHQHNIHLAKEPVQNEISATYIRRALGQGQSVKYLIPDAVITYIKDHGLYTKGSTWKGKSTQSTEGKTS,7.2,0.8573324964312685,s^(-1),wildtype,SABIO, +train_WT_idx002809,train,kcat,esmc,5,WT,2809,1.10.3.2,Bacillus sp. HR03,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",O=P([O-])([O-])OP(=O)([O-])[O-],MKSRIPVVLLACGSFNPITNMHLRMFEVARDHLHQTGMYQVIQGIISPVNDTYGKKDLAASHHRVAMARLALQTSDWIRVDPWESEQAQWMETVKVLRHHHSKLLRSPPQMEGPDHGKALFSTPAAVPELKLLCGADVLKTFQTPNLWKDAHIQEIVEKFGLVCVGRVGHDPKGYIAESPILRMHQHNIHLAKEPVQNEISATYIRRALGQGQSVKYLIPDAVITYIKDHGLYTKGSTWKGKSTQSTEGKTS,2.5,0.3979400086720376,s^(-1),wildtype,SABIO, +train_WT_idx002810,train,kcat,esmc,5,WT,2810,1.10.3.2,Bacillus sp. HR03,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",O=P([O-])([O-])OP(=O)([O-])[O-],MTETTKTHVILLACGSFNPITKGHIQMFERARDYLHKTGRFIVIGGIVSPVHDSYGKQGLVSSRHRLIMCQLAVQNSDWIRVDPWECYQDTWQTTCSVLEHHRDLMKRVTGCILSNVNTPSMTPVIGQPQNETPQPIYQNSNVATKPTAAKILGKVGESLSRICCVRPPVERFTFVDENANLGTVMRYEEIELRILLLCGSDLLESFCIPGLWNEADMEVIVGDFGIVVVPRDAADTDRIMNHSSILRKYKNNIMVVKDDINHPMSVVSSTKSRLALQHGDGHVVDYLSQPVIDYILKSQLYINASG,8.8,0.9444826721501687,s^(-1),wildtype,SABIO, +train_WT_idx002811,train,kcat,esmc,5,WT,2811,1.10.3.2,Bacillus sp. HR03,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",O=P([O-])([O-])OP(=O)([O-])[O-],MENSEKTEVVLLACGSFNPITNMHLRLFELAKDYMNGTGRYTVVKGIISPVGDAYKKKGLIPAYHRVIMAELATKNSKWVEVDTWESLQKEWKETLKVLRHHQEKLEASDCDHQQNSPTLERPGRKRKWTETQDSSQKKSLEPKTKAVPKVKLLCGADLLESFAVPNLWKSEDITQIVANYGLICVTRAGNDAQKFIYESDVLWKHRSNIHVVNEWIANDISSTKIRRALRRGQSIRYLVPDLVQEYIEKHNLYSSESEDRNAGVILAPLQRNTAEAKT,53.9,1.7315887651867388,s^(-1),wildtype,SABIO, +train_WT_idx002812,train,kcat,esmc,5,WT,2812,1.10.3.2,Bacillus sp. HR03,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c1,MGFTTGREFHPALRMRAKYNAKYLGTKSEREKYFHLAYNKHTQFLRYQEQIMSKTKEKKVGVIFGKFYPVHTGHINMIYEAFSKVDELHVIVCSDTVRDLKLFYDSKMKRMPTVQDRLRWMQQIFKYQKNQIFIHHLVEDGIPSYPNGWQSWSEAVKTLFHEKHFEPSIVFSSEPQDKAPYEKYLGLEVSLVDPDRTFFNVSATKIRTTPFQYWKFIPKEARPFFAKTVAILGGESSGKSVLVNKLAAVFNTTSAWEYGREFVFEKLGGDEQAMQYSDYPQMALGHQRYIDYAVRHSHKIAFIDTDFITTQAFCIQYEGKAHPFLDSMIKEYPFDVTILLKNNTEWVDDGLRSLGSQKQRQQFQQLLKKLLDKYKVPYIEIESPSYLDRYNQVKAVIEKVLNEEEISELQNTTFPIKGTSQ,0.92,-0.036212172654444715,s^(-1),wildtype,SABIO, +train_WT_idx002813,train,kcat,esmc,5,WT,2813,1.10.3.2,Bacillus sp. HR03,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",O=P(O)(O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,MTQFNPVDHPHRRYNPLTGQWILVSPHRAKRPWQGAQETPAKQVLPAHDPDCFLCAGNVRVTGDKNPDYTGTYVFTNDFAALMSDTPDAPESHDPLMRCQSARGTSRVICFSPDHSKTLPELSVAALTEIVKTWQEQTAELGKTYPWVQVFENKGAAMGCSNPHPHGQIWANSFLPNEAEREDRLQKEYFAEQKSPMLVDYVQRELADGSRTVVETEHWLAVVPYWAAWPFETLLLPKAHVLRITDLTDAQRSDLALALKKLTSRYDNLFQCSFPYSMGWHGAPFNGEENQHWQLHAHFYPPLLRSATVRKFMVGYEMLAETQRDLTAEQAAERLRAVSDIHFRESGV,421.0,2.6242820958356683,s^(-1),wildtype,SABIO, +train_WT_idx002814,train,kcat,esmc,5,WT,2814,1.10.3.2,Bacillus sp. HR03,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",O=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1,MKSRIPVVLLACGSFNPITNMHLRMFEVARDHLHQTGMYQVIQGIISPVNDTYGKKDLAASHHRVAMARLALQTSDWIRVDPWESEQAQWMETVKVLRHHHSKLLRSPPQMEGPDHGKALFSTPAAVPELKLLCGADVLKTFQTPNLWKDAHIQEIVEKFGLVCVGRVGHDPKGYIAESPILRMHQHNIHLAKEPVQNEISATYIRRALGQGQSVKYLIPDAVITYIKDHGLYTKGSTWKGKSTQSTEGKTS,3.8,0.5797835966168101,s^(-1),wildtype,SABIO, +train_WT_idx002815,train,kcat,esmc,5,WT,2815,1.10.3.2,Bacillus sp. HR03,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MPFPVTTQGSQQTQPPQKHYGITSPISLAAPKETDCLLTQKLVETLKPFGVFEEEEELQRRILILGKLNNLVKEWIREISESKNLPQSVIENVGGKIFTFGSYRLGVHTKGADIDALCVAPRHVDRSDFFTSFYDKLKLQEEVKDLRAVEEAFVPVIKLCFDGIEIDILFARLALQTIPEDLDLRDDSLLKNLDIRCIRSLNGCRVTDEILHLVPNIDNFRLTLRAIKLWAKRHNIYSNILGFLGGVSWAMLVARTCQLYPNAIASTLVHKFFLVFSKWEWPNPVLLKQPEECNLNLPVWDPRVNPSDRYHLMPIITPAYPQQNSTYNVSVSTRMVMVEEFKQGLAITDEILLSKAEWSKLFEAPNFFQKYKHYIVLLASAPTEKQRLEWVGLVESKIRILVGSLEKNEFITLAHVNPQSFPAPKENPDKEEFRTMWVIGLVFKKTENSENLSVDLTYDIQSFTDTVYRQAINSKMFEVDMKIAAMHVKRKQLHQLLPSHVLQKKKKHSTEGVKLTPLNDSSLDLSMDSDNSMSVPSPTSAMKTSPLNSSGSSQGRNSPAPAVTAASVTNIQATEVSLPQINSSESSGGTSSESIPQTATQPAISSPPKPTVSRVVSSTRLVNPPPRPSGNAAAKIPNPIVGVKRTSSPHKEESPKKTKTEEDETSEDANCLALSGHDKTETKEQLDTETSTTQSETIQTATSLLASQKTSSTDLSDIPALPANPIPVIKNSIKLRLNR,0.235,-0.6289321377282637,s^(-1),wildtype,SABIO, +train_WT_idx002817,train,kcat,esmc,5,WT,2817,1.10.3.2,Bacillus pumilus,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MGWDLGTRLFQRQEQRSRLSRIWLEKTRVFLEGSTRTPALPHCLFWLLQVPSTQDPLFPGYGPQCPVDLAGPPCLRPLFGGLGGYWRALQRGREGRTMTSRASELSPGRSVTAGIIIVGDEILKGHTQDTNTFFLCRTLRSLGVQVCRVSVVPDEVATIAAEVTSFSNRFTHVLTAGGIGPTHDDVTFEAVAQAFGDELKPHPKLEAATKALGGEGWEKLSLVPSSARLHYGTDPCTGQPFRFPLVSVRNVYLFPGIPELLRRVLEGMKGLFQNPAVQFHSKELYVAADEASIAPILAEAQAHFGRRLGLGSYPDWGSNYYQVKLTLDSEEEGPLEECLAYLTARLPQGSLVPYMPNAVEQASEAVYKLAESGSSLGKKVAGALQTIETSLAQYSLTQLCVGFNGGKDCTALLHLFHAAVQRKLPDVPNPLQILYIRSISPFPELEQFLQDTIKRYNLQMLEAEGSMKQALGELQARHPQLEAVLMGTRRTDPYSCSLCPFSPTDPGWPAFMRINPLLDWTYRDIWDFLRQLFVPYCILYDRGYTSLGSRENTVRNPALKCLSPGGHPTYRPAYLLENEEEERNSRT,0.005255,-2.279427279635739,s^(-1),wildtype,SABIO, +train_WT_idx002818,train,kcat,esmc,5,WT,2818,1.10.3.2,Bacillus pumilus,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MTDTKQLFIEAGQSQLFHNWESLSRKDQEELLSNLEQISSKRSPAKLLEDCQNAIKFSLANSSKDTGVEISPLPPTSYESLIGNSKKENEYWRLGLEAIGKGEVAVILMAGGQGTRLGSSQPKGCYDIGLPSKKSLFQIQAEKLIRLQDMVKDKKVEIPWYIMTSGPTRAATEAYFQEHNYFGLNKEQITFFNQGTLPAFDLTGKHFLMKDPVNLSQSPDGNGGLYRAIKENKLNEDFDRRGIKHVYMYCVDNVLSKIADPVFIGFAIKHGFELATKAVRKRDAHESVGLIATKNEKPCVIEYSEISNELAEAKDKDGLLKLRAGNIVNHYYLVDLLKRDLDQWCENMPYHIAKKKIPAYDSVTGKYTKPTEPNGIKLEQFIFDVFDTVPLNKFGCLEVDRCKEFSPLKNGPGSKNDNPETSRLAYLKLGTSWLEDAGAIVKDGVLVEVSSKLSYAGENLSQFKGKVFDRSGIVLEK,15.41967,1.1880750793755996,s^(-1),wildtype,SABIO, +train_WT_idx002819,train,kcat,esmc,5,WT,2819,1.10.3.2,Bacillus pumilus,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MLNNAMSVVILAAGKGTRMYSDLPKVLHTLAGKAMVQHVIDAANELGAAHVHLVYGHGGDLLKQALKDDNLNWVLQAEQLGTGHAMQQAAPFFADDEDILMLYGDVPLISVETLQRLRDAKPQGGIGLLTVKLDDPTGYGRITRENGKVTGIVEHKDATDEQRQIQEINTGILIANGADMKRWLAKLTNNNAQGEYYITDIIALAYQEGREIVAVHPQRLSEVEGVNNRLQLSRLERVYQSEQAEKLLLAGVMLRDPARFDLRGTLTHGRDVEIDTNVIIEGNVTLGHRVKIGTGCVIKNSVIGDDCEISPYTVVEDANLAAACTIGPFARLRPGAELLEGAHVGNFVEMKKARLGKGSKAGHLTYLGDAEIGDNVNIGAGTITCNYDGANKFKTIIGDDVFVGSDTQLVAPVTVGKGATIAAGTTVTRNVGENALAISRVPQTQKEGWRRPVKKK,290.0,2.462397997898956,s^(-1),wildtype,SABIO, +train_WT_idx002820,train,kcat,esmc,5,WT,2820,1.10.3.2,Bacillus pumilus,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",CC(O)=N[C@H]1C(OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1O,MLNNAMSVVILAAGKGTRMYSDLPKVLHTLAGKAMVQHVIDAANELGAAHVHLVYGHGGDLLKQALKDDNLNWVLQAEQLGTGHAMQQAAPFFADDEDILMLYGDVPLISVETLQRLRDAKPQGGIGLLTVKLDDPTGYGRITRENGKVTGIVEHKDATDEQRQIQEINTGILIANGADMKRWLAKLTNNNAQGEYYITDIIALAYQEGREIVAVHPQRLSEVEGVNNRLQLSRLERVYQSEQAEKLLLAGVMLRDPARFDLRGTLTHGRDVEIDTNVIIEGNVTLGHRVKIGTGCVIKNSVIGDDCEISPYTVVEDANLAAACTIGPFARLRPGAELLEGAHVGNFVEMKKARLGKGSKAGHLTYLGDAEIGDNVNIGAGTITCNYDGANKFKTIIGDDVFVGSDTQLVAPVTVGKGATIAAGTTVTRNVGENALAISRVPQTQKEGWRRPVKKK,177.0,2.247973266361807,s^(-1),wildtype,SABIO, +train_WT_idx002821,train,kcat,esmc,5,WT,2821,1.10.3.2,Bacillus pumilus,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,MLNNAMSVVILAAGKGTRMYSDLPKVLHTLAGKAMVQHVIDAANELGAAHVHLVYGHGGDLLKQALKDDNLNWVLQAEQLGTGHAMQQAAPFFADDEDILMLYGDVPLISVETLQRLRDAKPQGGIGLLTVKLDDPTGYGRITRENGKVTGIVEHKDATDEQRQIQEINTGILIANGADMKRWLAKLTNNNAQGEYYITDIIALAYQEGREIVAVHPQRLSEVEGVNNRLQLSRLERVYQSEQAEKLLLAGVMLRDPARFDLRGTLTHGRDVEIDTNVIIEGNVTLGHRVKIGTGCVIKNSVIGDDCEISPYTVVEDANLAAACTIGPFARLRPGAELLEGAHVGNFVEMKKARLGKGSKAGHLTYLGDAEIGDNVNIGAGTITCNYDGANKFKTIIGDDVFVGSDTQLVAPVTVGKGATIAAGTTVTRNVGENALAISRVPQTQKEGWRRPVKKK,0.2,-0.6989700043360187,s^(-1),wildtype,SABIO, +train_WT_idx002822,train,kcat,esmc,5,WT,2822,1.10.3.2,Bacillus pumilus,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)nc1O,MKGIILSGGSGTRLYPLTKVVSKQLLPVYDKPMVYYPLSVLMLAGIKDILIISTPEDTPRFEQLLGGGSELGISLSYAVQSSPDGLAQAFIIGEEFIGDDNVALVLGDNIFYGHGFTELLQRAANRKSGATIFGYNVKDPQRFGVVEFDEKGKVISIEEKPEEPKSSYAVTGLYFYDNRVVDIAKNITPSARGELEITDVNKAYLELGELHVELLGRGFAWLDTGTHESLLQASQFIETIEKRQSLKVACLEEIAYRMGYISREQLIKLAEPLMKNEYGQYLMNLAHRSKDLVTVE,8.9,0.9493900066449128,s^(-1),wildtype,SABIO, +train_WT_idx002823,train,kcat,esmc,5,WT,2823,1.10.3.2,Bacillus pumilus,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,MKGIILSGGSGTRLYPLTKVVSKQLLPVYDKPMVYYPLSVLMLAGIKDILIISTPEDTPRFEQLLGGGSELGISLSYAVQSSPDGLAQAFIIGEEFIGDDNVALVLGDNIFYGHGFTELLQRAANRKSGATIFGYNVKDPQRFGVVEFDEKGKVISIEEKPEEPKSSYAVTGLYFYDNRVVDIAKNITPSARGELEITDVNKAYLELGELHVELLGRGFAWLDTGTHESLLQASQFIETIEKRQSLKVACLEEIAYRMGYISREQLIKLAEPLMKNEYGQYLMNLAHRSKDLVTVE,13.0,1.1139433523068367,s^(-1),wildtype,SABIO, +train_WT_idx002826,train,kcat,esmc,5,WT,2826,1.10.3.2,Bacillus pumilus,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,MDMALASKASPPPWNATAAEQPIPKRDKAAANDSTYLNPQAHDSVLGIILGGGAGTRLYPLTKKRAKPAVPLGANYRLIDIPVSNCLNSNISKIYVLTQFNSASLNRHLSRAYGSNIGGYKNEGFVEVLAAQQSPDNPNWFQGTADAVRQYLWLFEEHNVMEFLILAGDHLYRMDYEKFIQAHRETNADITVAALPMDEKRATAFGLMKIDEEGRIIEFAEKPKGEQLKAMMVDTTILGLDDVRAKEMPYIASMGIYVFSKDVMLQLLREQFPEANDFGSEVIPGATSIGKRVQAYLYDGYWEDIGTIAAFYNANLGITKKPIPDFSFYDRFAPIYTQPRHLPPSKVLDADVTDSVIGEGCVIKNCKINHSVVGLRSCISEGAIIEDSLLMGADYYETEADKKLLAEKGGIPIGIGKNSCIRRAIIDKNARIGDNVKILNADNVQEAAMETDGYFIKGGIVTVIKDALLPSGTVI,62.085,1.7929866854564411,s^(-1),wildtype,SABIO, +train_WT_idx002827,train,kcat,esmc,5,WT,2827,1.10.3.2,Bacillus pumilus,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MAASIGALKSSPSSNNCINERRNDSTRAVSSRNLSFSSSHLAGDKLMPVSSLRSQGVRFNVRRSPMIVSPKAVSDSQNSQTCLDPDASRSVLGIILGGGAGTRLYPLTKKRAKPAVPLGANYRLIDIPVSNCLNSNISKIYVLTQFNSASLNRHLSRAYASNMGGYKNEGFVEVLAAQQSPENPDWFQGTADAVRQYLWLFEEHTVLEYLILAGDHLYRMDYEKFIQAHRETDADITVAALPMDEKRATAFGLMKIDEEGRIIEFAEKPQGEQLQAMKVDTTILGLDDKRAKEMPFIASMGIYVISKDVMLNLLRDKFPGANDFGSEVIPGATSLGMRVQAYLYDGYWEDIGTIEAFYNANLGITKKPVPDFSFYDRSAPIYTQPRYLPPSKMLDADVTDSVIGEGCVIKNCKIHHSVVGLRSCISEGAIIEDSLLMGADYYETDADRKLLAAKGSVPIGIGKNCHIKRAIIDKNARIGDNVKIINKDNVQEAARETDGYFIKSGIVTVIKDALIPSGIII,169.0,2.2278867046136734,s^(-1),wildtype,SABIO, +train_WT_idx002828,train,kcat,esmc,5,WT,2828,1.10.3.2,Bacillus pumilus,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MQFALALDTNSGPHQIRSCEGDGIDRLEKLSIGGRKQEKALRNRCFGGRVAATTQCILTSDACPETLHSQTQSSRKNYADANRVSAIILGGGTGSQLFPLTSTRATPAVPVGGCYRLIDIPMSNCFNSGINKIFVMSQFNSTSLNRHIHRTYLEGGINFADGSVQVLAATQMPEEPAGWFQGTADSIRKFIWVLEDYYSHKSIDNIVILSGDQLYRMNYMELVQKHVEDDADITISCAPVDESRASKNGLVKIDHTGRVLQFFEKPKGADLNSMRVETNFLSYAIDDAQKYPYLASMGIYVFKKDALLDLLKSKYTQLHDFGSEILPRAVLDHSVQACIFTGYWEDVGTIKSFFDANLALTEQPSKFDFYDPKTPFFTAPRCLPPTQLDKCKMKYAFISDGCLLRECNIEHSVIGVCSRVSSGCELKDSVMMGADTYETEEEASKLLLAGKVPVGIGRNTKIRNCIIDMNARIGKNVVITNSKGIQEADHPEEGYYIRSGIVVILKNATINDGSVI,169.0,2.2278867046136734,s^(-1),wildtype,SABIO, +train_WT_idx002830,train,kcat,esmc,5,WT,2830,1.10.3.2,Pseudomonas sp.,cu2+,O=C(O)C(O)COP(=O)(O)O,MQFALALDTNSGPHQIRSCEGDGIDRLEKLSIGGRKQEKALRNRCFGGRVAATTQCILTSDACPETLHSQTQSSRKNYADANRVSAIILGGGTGSQLFPLTSTRATPAVPVGGCYRLIDIPMSNCFNSGINKIFVMSQFNSTSLNRHIHRTYLEGGINFADGSVQVLAATQMPEEPAGWFQGTADSIRKFIWVLEDYYSHKSIDNIVILSGDQLYRMNYMELVQKHVEDDADITISCAPVDESRASKNGLVKIDHTGRVLQFFEKPKGADLNSMRVETNFLSYAIDDAQKYPYLASMGIYVFKKDALLDLLKSKYTQLHDFGSEILPRAVLDHSVQACIFTGYWEDVGTIKSFFDANLALTEQPSKFDFYDPKTPFFTAPRCLPPTQLDKCKMKYAFISDGCLLRECNIEHSVIGVCSRVSSGCELKDSVMMGADTYETEEEASKLLLAGKVPVGIGRNTKIRNCIIDMNARIGKNVVITNSKGIQEADHPEEGYYIRSGIVVILKNATINDGSVI,151.5,2.180412632838324,s^(-1),wildtype,SABIO, +train_WT_idx002831,train,kcat,esmc,5,WT,2831,1.10.3.2,Pseudomonas sp.,syringaldazine,O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,MAASIGALKSSPSSNNCINERRNDSTRAVSSRNLSFSSSHLAGDKLMPVSSLRSQGVRFNVRRSPMIVSPKAVSDSQNSQTCLDPDASRSVLGIILGGGAGTRLYPLTKKRAKPAVPLGANYRLIDIPVSNCLNSNISKIYVLTQFNSASLNRHLSRAYASNMGGYKNEGFVEVLAAQQSPENPDWFQGTADAVRQYLWLFEEHTVLEYLILAGDHLYRMDYEKFIQAHRETDADITVAALPMDEKRATAFGLMKIDEEGRIIEFAEKPQGEQLQAMKVDTTILGLDDKRAKEMPFIASMGIYVISKDVMLNLLRDKFPGANDFGSEVIPGATSLGMRVQAYLYDGYWEDIGTIEAFYNANLGITKKPVPDFSFYDRSAPIYTQPRYLPPSKMLDADVTDSVIGEGCVIKNCKIHHSVVGLRSCISEGAIIEDSLLMGADYYETDADRKLLAAKGSVPIGIGKNCHIKRAIIDKNARIGDNVKIINKDNVQEAARETDGYFIKSGIVTVIKDALIPSGIII,158.0,2.1986570869544226,s^(-1),wildtype,SABIO, +train_WT_idx002832,train,kcat,esmc,5,WT,2832,1.10.3.2,Pseudomonas sp.,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",O=C(O)C(O)COP(=O)(O)O,MDMALASKASPPPWNATAAEQPIPKRDKAAANDSTYLNPQAHDSVLGIILGGGAGTRLYPLTKKRAKPAVPLGANYRLIDIPVSNCLNSNISKIYVLTQFNSASLNRHLSRAYGSNIGGYKNEGFVEVLAAQQSPDNPNWFQGTADAVRQYLWLFEEHNVMEFLILAGDHLYRMDYEKFIQAHRETNADITVAALPMDEKRATAFGLMKIDEEGRIIEFAEKPKGEQLKAMMVDTTILGLDDVRAKEMPYIASMGIYVFSKDVMLQLLREQFPEANDFGSEVIPGATSIGKRVQAYLYDGYWEDIGTIAAFYNANLGITKKPIPDFSFYDRFAPIYTQPRHLPPSKVLDADVTDSVIGEGCVIKNCKINHSVVGLRSCISEGAIIEDSLLMGADYYETEADKKLLAEKGGIPIGIGKNSCIRRAIIDKNARIGDNVKILNADNVQEAAMETDGYFIKGGIVTVIKDALLPSGTVI,98.0,1.9912260756924949,s^(-1),wildtype,SABIO, +train_WT_idx002833,train,kcat,esmc,5,WT,2833,1.10.3.2,Bacillus pumilus,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",O=P([O-])([O-])OP(=O)([O-])[O-],MAVFRSGLLVLTTPLASLAPRLASILTSAARLVNHTLYVHLQPGMSLEGPAQPQSSPVQATFEVLDFITHLYAGADVHRHLDVRILLTNIRTKSTFLPPLPTSVQNLAHPPEVVLTDFQTLDGSQYNPVKQQLVRYATSCYSCCPRLASVLLYSDYGIGEVPVEPLDVPLPSTIRPASPVAGSPKQPVRGYYRGAVGGTFDRLHNAHKVLLSVACILAQEQLVVGVADKDLLKSKLLPELLQPYTERVEHLSEFLVDIKPSLTFDVIPLLDPYGPAGSDPSLEFLVVSEETYRGGMAINRFRLENDLEELALYQIQLLKDLRHTENEEDKVSSSSFRQRMLGNLLRPPYERPELPTCLYVIGLTGISGSGKSSIAQRLKGLGAFVIDSDHLGHRAYAPGGPAYQPVVEAFGTDILHKDGIINRKVLGSRVFGNKKQLKILTDIMWPIIAKLAREEMDRAVAEGKRVCVIDAAVLLEAGWQNLVHEVWTAVIPETEAVRRIVERDGLSEAAAQSRLQSQMSGQQLVEQSHVVLSTLWEPHITQRQVEKAWALLQKRIPKTHQALD,26.5,1.423245873936808,s^(-1),wildtype,SABIO, +train_WT_idx002834,train,kcat,esmc,5,WT,2834,1.10.3.2,Bacillus pumilus,guaiacol,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)[C@@H](O)C(O)=NCCC(O)=NCCS,MAAPEDSKMSPANSFGAVVLGGTFDRLHDGHRMFLKAAAELARDRIVVGVCDGPMLTKKQFSDMIQPIEERMRNVETYVKSIKPELVVQAEPITDPYGPSIVDENLEAIVVSKETLPGGLSVNRKRAERGLSQLKIEVVEIVSDGSSGNKISSSTLRKMEAEKASKQKQPAEEKAS,3.4,0.5314789170422551,s^(-1),wildtype,SABIO, +train_WT_idx002835,train,kcat,esmc,5,WT,2835,1.10.3.2,Thermus thermophilus,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",O=P([O-])([O-])OP(=O)([O-])[O-],MQKRAIYPGTFDPITNGHIDIVTRATQMFDHVILAIAASPSKKPMFTLEERVALAQQATAHLGNVEVVGFSDLMANFARNQHATVLIRGLRAVADFEYEMQLAHMNRHLMPELESVFLMPSKEWSFISSSLVKEVARHQGDVTHFLPENVHQALMAKLA,3.3,0.5185139398778875,s^(-1),wildtype,SABIO, +train_WT_idx002836,train,kcat,esmc,5,WT,2836,1.10.3.2,Thermus thermophilus,guaiacol,Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1,MDPPRASHLSPRKKRPRQTGALMASSPQDIKFQDLVVFILEKKMGTTRRAFLMELARRKGFRVENELSDSVTHIVAENNSGSDVLEWLQAQKVQVSSQPELLDVSWLIECIRAGKPVEMTGKHQLVVRRDYSDSTNPGPPKTPPIAVQKISQYACQRRTTLNNCNQIFTDAFDILAENCEFRENEDSCVTFMRAASVLKSLPFTIISMKDTEGIPCLGSKVKGIIEEIIEDGESSEVKAVLNDERYQSFKLFTSVFGVGLKTSEKWFRMGFRTLSKVRSDKSLKFTRMQKAGFLYYEDLVSCVTRAEAEAVSVLVKEAVWAFLPDAFVTMTGGFRRGKKMGHDVDFLITSPGSTEDEEQLLQKVMNLWEKKGLLLYYDLVESTFEKLRLPSRKVDALDHFQKCFLIFKLPRQRVDSDQSSWQEGKTWKAIRVDLVLCPYERRAFALLGWTGSRQFERDLRRYATHERKMILDNHALYDKTKRIFLKAESEEEIFAHLGLDYIEPWERNA,32000.0,4.505149978319906,s^(-1),wildtype,SABIO, +train_WT_idx002837,train,kcat,esmc,5,WT,2837,1.10.3.2,Thermus thermophilus,4-methylcatechol,O=C(O)C(=O)C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,MSFVVIIPARYASTRLPGKPLVDINGKPMIVHVLERARESGAERIIVATDHEDVARAVEAAGGEVCMTRADHQSGTERLAEVVEKCAFSDDTVIVNVQGDEPMIPATIIRQVADNLAQRQVGMATLAVPIHNAEEAFNPNAVKVVLDAEGYALYFSRATIPWDRDRFAEGLETVGDNFLRHLGIYGYRAGFIRRYVNWQPSPLEHIEMLEQLRVLWYGEKIHVAVAQEVPGTGVDTPEDLERVRAEMR,11.555,1.0627699498151282,s^(-1),wildtype,SABIO, +train_WT_idx002838,train,kcat,esmc,5,WT,2838,1.10.3.2,Thermus thermophilus,"1,2,3-trihydroxybenzene",N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MSFVVIIPARYASTRLPGKPLVDINGKPMIVHVLERARESGAERIIVATDHEDVARAVEAAGGEVCMTRADHQSGTERLAEVVEKCAFSDDTVIVNVQGDEPMIPATIIRQVADNLAQRQVGMATLAVPIHNAEEAFNPNAVKVVLDAEGYALYFSRATIPWDRDRFAEGLETVGDNFLRHLGIYGYRAGFIRRYVNWQPSPLEHIEMLEQLRVLWYGEKIHVAVAQEVPGTGVDTPEDLERVRAEMR,21.9,1.3404441148401183,s^(-1),wildtype,SABIO, +train_WT_idx002840,train,kcat,esmc,5,WT,2840,1.10.3.2,Streptomyces sviceus,"2,6-dimethoxyphenol",N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MDQIRLTHLRQLEAESIHIIREVAAEFSNPVMLYSIGKDSSVMLHLARKAFYPGTLPFPLLHVDTGWKFREMYEFRDRTAKAYGCELLVHKNPEGVAMGINPFVHGSAKHTDIMKTEGLKQALNKYGFDAAFGGARRDEEKSRAKERIYSFRDRFHRWDPKNQRPELWHNYNGQINKGESIRVFPLSNWTEQDIWQYIWLENIDIVPLYLAAERPVLERDGMLMMIDDNRIDLQPGEVIKKRMVRFRTLGCWPLTGAVESNAQTLPEIIEEMLVSTTSERQGRVIDRDQAGSMELKKRQGYF,2.1,0.3222192947339193,s^(-1),wildtype,SABIO, +train_WT_idx002841,train,kcat,esmc,5,WT,2841,1.10.3.2,Streptomyces sviceus,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",O=P([O-])([O-])OP(=O)([O-])[O-],MNTALAQQIANEGGVEAWMIAQQHKSLLRFLTCGSVDDGKSTLIGRLLHDTRQIYEDQLSSLHNDSKRHGTQGEKLDLALLVDGLQAEREQGITIDVAYRYFSTEKRKFIIADTPGHEQYTRNMATGASTCELAILLIDARKGVLDQTRRHSFISTLLGIKHLVVAINKMDLVDYSEETFTRIREDYLTFAGQLPGNLDIRFVPLSALEGDNVASQSESMPWYSGPTLLEVLETVEIQRVVDAQPMRFPVQYVNRPNLDFRGYAGTLASGRVEVGQRVKVLPSGVESNVARIVTFDGDREEAFAGEAITLVLTDEIDISRGDLLLAADEALPAVQSASVDVVWMAEQPLSPGQSYDIKIAGKKTRARVDGIRYQVDINNLTQREVENLPLNGIGLVDLTFDEPLVLDRYQQNPVTGGLIFIDRLSNVTVGAGMVHEPVSQATAAPSEFSAFELELNALVRRHFPHWGARDLLGDK,0.33,-0.4814860601221125,s^(-1),wildtype,SABIO, +train_WT_idx002842,train,kcat,esmc,5,WT,2842,1.10.3.2,Bacillus licheniformis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",O=P([O-])([O-])OP(=O)([O-])[O-],MDQIRLTHLRQLEAESIHIIREVAAEFSNPVMLYSIGKDSSVMLHLARKAFYPGTLPFPLLHVDTGWKFREMYEFRDRTAKAYGCELLVHKNPEGVAMGINPFVHGSAKHTDIMKTEGLKQALNKYGFDAAFGGARRDEEKSRAKERIYSFRDRFHRWDPKNQRPELWHNYNGQINKGESIRVFPLSNWTEQDIWQYIWLENIDIVPLYLAAERPVLERDGMLMMIDDNRIDLQPGEVIKKRMVRFRTLGCWPLTGAVESNAQTLPEIIEEMLVSTTSERQGRVIDRDQAGSMELKKRQGYF,0.33,-0.4814860601221125,s^(-1),wildtype,SABIO, +train_WT_idx002843,train,kcat,esmc,5,WT,2843,1.10.3.2,Bacillus licheniformis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](O)[C@H]1O,MNTALAQQIANEGGVEAWMIAQQHKSLLRFLTCGSVDDGKSTLIGRLLHDTRQIYEDQLSSLHNDSKRHGTQGEKLDLALLVDGLQAEREQGITIDVAYRYFSTEKRKFIIADTPGHEQYTRNMATGASTCELAILLIDARKGVLDQTRRHSFISTLLGIKHLVVAINKMDLVDYSEETFTRIREDYLTFAGQLPGNLDIRFVPLSALEGDNVASQSESMPWYSGPTLLEVLETVEIQRVVDAQPMRFPVQYVNRPNLDFRGYAGTLASGRVEVGQRVKVLPSGVESNVARIVTFDGDREEAFAGEAITLVLTDEIDISRGDLLLAADEALPAVQSASVDVVWMAEQPLSPGQSYDIKIAGKKTRARVDGIRYQVDINNLTQREVENLPLNGIGLVDLTFDEPLVLDRYQQNPVTGGLIFIDRLSNVTVGAGMVHEPVSQATAAPSEFSAFELELNALVRRHFPHWGARDLLGDK,0.6,-0.22184874961635637,s^(-1),wildtype,SABIO, +train_WT_idx002844,train,kcat,esmc,5,WT,2844,1.10.3.2,Bacillus licheniformis,"2,6-dimethoxyphenol",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](O)[C@H]1O,MDQIRLTHLRQLEAESIHIIREVAAEFSNPVMLYSIGKDSSVMLHLARKAFYPGTLPFPLLHVDTGWKFREMYEFRDRTAKAYGCELLVHKNPEGVAMGINPFVHGSAKHTDIMKTEGLKQALNKYGFDAAFGGARRDEEKSRAKERIYSFRDRFHRWDPKNQRPELWHNYNGQINKGESIRVFPLSNWTEQDIWQYIWLENIDIVPLYLAAERPVLERDGMLMMIDDNRIDLQPGEVIKKRMVRFRTLGCWPLTGAVESNAQTLPEIIEEMLVSTTSERQGRVIDRDQAGSMELKKRQGYF,0.6,-0.22184874961635637,s^(-1),wildtype,SABIO, +train_WT_idx002845,train,kcat,esmc,5,WT,2845,1.10.3.2,Streptomyces cyaneus,"2,6-dimethoxyphenol",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MANAPHGGVLKDLLARDAPRQAELAAEAESLPAVTLTERQLCDLELIMNGGFSPLEGFMNQADYDRVCEDNRLADGNVFSMPITLDASQEVIDEKKLQAASRITLRDFRDDRNLAILTIDDIYRPDKTKEAKLVFGGDPEHPAIVYLNNTVKEFYIGGKIEAVNKLNHYDYVALRYTPAELRVHFDKLGWSRVVAFQTRNPMHRAHRELTVRAARSRQANVLIHPVVGLTKPGDIDHFTRVRAYQALLPRYPNGMAVLGLLGLAMRMGGPREAIWHAIIRKNHGATHFIVGRDHAGPGSNSKGEDFYGPYDAQHAVEKYKDELGIEVVEFQMVTYLPDTDEYRPVDQVPAGVKTLNISGTELRRRLRSAHIPEWFSYPEVVKILRESNPPRATQGFTIFLTGYMNSGKDAIARALQVTLNQQGGRSVSLLLGDTVRHELSSELGFTREDRHTNIQRIAFVATELTRAGAAVIAAPIAPYEESRKFARDAVSQAGSFFLVHVATPLEHCEQSDKRGIYAAARRGEIKGFTGVDDPYETPEKADLVVDFSKQSVRSIVHEIILVLESQGFLERQ,1.8,0.25527250510330607,s^(-1),wildtype,SABIO, +train_WT_idx002846,train,kcat,esmc,5,WT,2846,1.10.3.2,Bacillus pumilus,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](O)[C@H]1O,MANAPHGGVLKDLLARDAPRQAELAAEAESLPAVTLTERQLCDLELIMNGGFSPLEGFMNQADYDRVCEDNRLADGNVFSMPITLDASQEVIDEKKLQAASRITLRDFRDDRNLAILTIDDIYRPDKTKEAKLVFGGDPEHPAIVYLNNTVKEFYIGGKIEAVNKLNHYDYVALRYTPAELRVHFDKLGWSRVVAFQTRNPMHRAHRELTVRAARSRQANVLIHPVVGLTKPGDIDHFTRVRAYQALLPRYPNGMAVLGLLGLAMRMGGPREAIWHAIIRKNHGATHFIVGRDHAGPGSNSKGEDFYGPYDAQHAVEKYKDELGIEVVEFQMVTYLPDTDEYRPVDQVPAGVKTLNISGTELRRRLRSAHIPEWFSYPEVVKILRESNPPRATQGFTIFLTGYMNSGKDAIARALQVTLNQQGGRSVSLLLGDTVRHELSSELGFTREDRHTNIQRIAFVATELTRAGAAVIAAPIAPYEESRKFARDAVSQAGSFFLVHVATPLEHCEQSDKRGIYAAARRGEIKGFTGVDDPYETPEKADLVVDFSKQSVRSIVHEIILVLESQGFLERQ,46.6,1.6683859166900001,s^(-1),wildtype,SABIO, +train_WT_idx002847,train,kcat,esmc,5,WT,2847,1.10.3.2,Rhodococcus erythropolis,"2,6-dimethoxyphenol",[Mo].[O-].[O-].[O].[O],MANAPHGGVLKDLLARDAPRQAELAAEAESLPAVTLTERQLCDLELIMNGGFSPLEGFMNQADYDRVCEDNRLADGNVFSMPITLDASQEVIDEKKLQAASRITLRDFRDDRNLAILTIDDIYRPDKTKEAKLVFGGDPEHPAIVYLNNTVKEFYIGGKIEAVNKLNHYDYVALRYTPAELRVHFDKLGWSRVVAFQTRNPMHRAHRELTVRAARSRQANVLIHPVVGLTKPGDIDHFTRVRAYQALLPRYPNGMAVLGLLGLAMRMGGPREAIWHAIIRKNHGATHFIVGRDHAGPGSNSKGEDFYGPYDAQHAVEKYKDELGIEVVEFQMVTYLPDTDEYRPVDQVPAGVKTLNISGTELRRRLRSAHIPEWFSYPEVVKILRESNPPRATQGFTIFLTGYMNSGKDAIARALQVTLNQQGGRSVSLLLGDTVRHELSSELGFTREDRHTNIQRIAFVATELTRAGAAVIAAPIAPYEESRKFARDAVSQAGSFFLVHVATPLEHCEQSDKRGIYAAARRGEIKGFTGVDDPYETPEKADLVVDFSKQSVRSIVHEIILVLESQGFLERQ,13.7,1.1367205671564067,s^(-1),wildtype,SABIO, +train_WT_idx002848,train,kcat,esmc,5,WT,2848,1.10.3.2,Escherichia coli,"2,6-dimethoxyphenol",O=S(=O)([O-])[O-],MSGIKKQKTENQQKSTNVVYQAHHVSRNKRGQVVGTRGGFRGCTVWLTGLSGAGKTTISFALEEYLVSHAIPCYSLDGDNVRHGLNRNLGFSPGDREENIRRIAEVAKLFADAGLVCITSFISPFAKDRENARKIHESAGLPFFEIFVDAPLNICESRDVKGLYKRARAGEIKGFTGIDSDYEKPETPERVLKTNLSTVSDCVHQVVELLQEQNIVPYTIIKDIHELFVPENKLDHVRAEAETLPSLSITKLDLQWVQVLSEGWATPLKGFMREKEYLQVMHFDTLLDDGVINMSIPIVLPVSAEDKTRLEGCSKFVLAHGGRRVAILRDAEFYEHRKEERCSRVWGTTCTKHPHIKMVMESGDWLVGGDLQVLEKIRWNDGLDQYRLTPLELKQKCKEMNADAVFAFQLRNPVHNGHALLMQDTRRRLLERGYKHPVLLLHPLGGWTKDDDVPLDWRMKQHAAVLEEGVLDPKSTIVAIFPSPMLYAGPTEVQWHCRSRMIAGANFYIVGRDPAGMPHPETKKDLYEPTHGGKVLSMAPGLTSVEIIPFRVAAYNKAKKAMDFYDPARHNEFDFISGTRMRKLAREGENPPDGFMAPKAWKVLTDYYRSLEKN,0.33,-0.4814860601221125,s^(-1),wildtype,SABIO, +train_WT_idx002849,train,kcat,esmc,5,WT,2849,1.10.3.2,Escherichia coli,"2,6-dimethoxyphenol",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MEIPGSLCKKVKLSNNAQNWGMQRATNVTYQAHHVSRNKRGQVVGTRGGFRGCTVWLTGLSGAGKTTVSMALEEYLVCHGIPCYTLDGDNIRQGLNKNLGFSPEDREENVRRIAEVAKLFADAGLVCITSFISPYTQDRNNARQIHEGASLPFFEVFVDAPLHVCEQRDVKGLYKKARAGEIKGFTGIDSEYEKPEAPELVLKTDSCDVNDCVQQVVELLQERDIVPVDASYEVKELYVPENKLHLAKTDAETLPALKINKVDMQWVQVLAEGWATPLNGFMREREYLQCLHFDCLLDGGVINLSVPIVLTATHEDKERLDGCTAFALMYEGRRVAILRNPEFFEHRKEERCARQWGTTCKNHPYIKMVMEQGDWLIGGDLQVLDRVYWNDGLDQYRLTPTELKQKFKDMNADAVFAFQLRNPVHNGHALLMQDTHKQLLERGYRRPVLLLHPLGGWTKDDDVPLMWRMKQHAAVLEEGVLNPETTVVAIFPSPMMYAGPTEVQWHCRARMVAGANFYIVGRDPAGMPHPETGKDLYEPSHGAKVLTMAPGLITLEIVPFRVAAYNKKKKRMDYYDSEHHEDFEFISGTRMRKLAREGQKPPEGFMAPKAWTVLTEYYKSLEKA,0.019,-1.7212463990471711,s^(-1),wildtype,SABIO, +train_WT_idx002850,train,kcat,esmc,5,WT,2850,1.10.3.2,Escherichia coli,"2,6-dimethoxyphenol",N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MNKNKNIGIILAGGVGSRMGLGYPKQFSKIAGKTALEHTLAIFQEHKEIDEIIIVSERTSYRRIEDIVSKLDFSKVNRIIFGGKERSDSTLSAITALQDEPENTKLIIHDAVRPLLATEIISECIAKLDKYNAVDVAIPAVDTIVHVNNDTQEIIKIPKRAEYYQGQTPQAFKLGTLKKAYDIYTQGGIEGTCDCSIVLKTLPEERVGIVSGSETNIKLTRPVDLFIADKLFQSRSHFSLRNITSIDRLYDMKDQVLVVIGGSYGIGAHIIDIAKKFGIKTYSLSRSNGVDVGDVKSIEKAFAEIYAKEHKIDHIVNTAAVLNHKTLVSMSYEEILTSINVNYTGMINAVITAYPYLKQTHGSFLGFTSSSYTRGRPFYAIYSSAKAAVVNLTQAISEEWLPDNIKINCVNPERTKTPMRTKAFGIEPEGTLLDAKTVAFASLVVLASRETGNIIDVVLKDEEYITNILADLYK,13.0,1.1139433523068367,s^(-1),wildtype,SABIO, +train_WT_idx002851,train,kcat,esmc,5,WT,2851,1.10.3.2,Escherichia coli,"2,6-dimethoxyphenol",O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MNTLPEQYANTALPTLPGQPQNPCVWPRDELTVGGIKAHIDTFQRWLGDAFDNGISAEQLIEARTEFIDQLLQRLWIEAGFSQIADLALVAVGGYGRGELHPLSDVDLLILSRKKLPDDQAQKVGELLTLLWDVKLEVGHSVRTLEECMLEGLSDLTVATNLIESRLLIGDVALFLELQKHIFSEGFWPSDKFYAAKVEEQNQRHQRYHGTSYNLEPDIKSSPGGLRDIHTLQWVARRHFGATSLDEMVGFGFLTSAERAELNECLHILWRIRFALHLVVSRYDNRLLFDRQLSVAQRLNYSGEGNEPVERMMKDYFRVTRRVSELNQMLLQLFDEAILALPADEKPRPIDDEFQLRGTLIDLRDETLFMRQPEAILRMFYTMVHNSAITGIYSTTLRQLRHARRHLQQPLCNIPEARKLFLSILRHPGAVRRGLLPMHRHSVLGAYMPQWSHIVGQMQFDLFHAYTVDEHTIRVMLKLESFASEETRQRHPLCVDVWPRLPSTELIFIAALFHDIAKGRGGDHSILGAQDVVHFAELHGLNSRETQLVAWLVRQHLLMSVTAQRRDIQDPEVIKQFAEEVQTENRLRYLVCLTVADICATNETLWNSWKQSLLRELYFATEKQLRRGMQNTPDMRERVRHHQLQALALLRMDNIDEEALHQIWSRCRANYFVRHSPNQLAWHARHLLQHDLSKPLVLLSPQATRGGTEIFIWSPDRPYLFAAVCAELDRRNLSVHDAQIFTTRDGMAMDTFIVLEPDGNPLSADRHEVIRFGLEQVLTQSSWQPPQPRRQPAKLRHFTVETEVTFLPTHTDRKSFLELIALDQPGLLARVGKIFADLGISLHGARITTIGERVEDLFIIATADRRALNNELQQEVHQRLTEALNPNDKG,2.283333,0.3585692533721042,s^(-1),wildtype,SABIO, +train_WT_idx002852,train,kcat,esmc,5,WT,2852,1.10.3.2,Escherichia coli,"2,6-dimethoxyphenol",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MNTLPEQYANTALPTLPGQPQNPCVWPRDELTVGGIKAHIDTFQRWLGDAFDNGISAEQLIEARTEFIDQLLQRLWIEAGFSQIADLALVAVGGYGRGELHPLSDVDLLILSRKKLPDDQAQKVGELLTLLWDVKLEVGHSVRTLEECMLEGLSDLTVATNLIESRLLIGDVALFLELQKHIFSEGFWPSDKFYAAKVEEQNQRHQRYHGTSYNLEPDIKSSPGGLRDIHTLQWVARRHFGATSLDEMVGFGFLTSAERAELNECLHILWRIRFALHLVVSRYDNRLLFDRQLSVAQRLNYSGEGNEPVERMMKDYFRVTRRVSELNQMLLQLFDEAILALPADEKPRPIDDEFQLRGTLIDLRDETLFMRQPEAILRMFYTMVHNSAITGIYSTTLRQLRHARRHLQQPLCNIPEARKLFLSILRHPGAVRRGLLPMHRHSVLGAYMPQWSHIVGQMQFDLFHAYTVDEHTIRVMLKLESFASEETRQRHPLCVDVWPRLPSTELIFIAALFHDIAKGRGGDHSILGAQDVVHFAELHGLNSRETQLVAWLVRQHLLMSVTAQRRDIQDPEVIKQFAEEVQTENRLRYLVCLTVADICATNETLWNSWKQSLLRELYFATEKQLRRGMQNTPDMRERVRHHQLQALALLRMDNIDEEALHQIWSRCRANYFVRHSPNQLAWHARHLLQHDLSKPLVLLSPQATRGGTEIFIWSPDRPYLFAAVCAELDRRNLSVHDAQIFTTRDGMAMDTFIVLEPDGNPLSADRHEVIRFGLEQVLTQSSWQPPQPRRQPAKLRHFTVETEVTFLPTHTDRKSFLELIALDQPGLLARVGKIFADLGISLHGARITTIGERVEDLFIIATADRRALNNELQQEVHQRLTEALNPNDKG,2.283333,0.3585692533721042,s^(-1),wildtype,SABIO, +train_WT_idx002853,train,kcat,esmc,5,WT,2853,1.10.3.2,Escherichia coli,"2,6-dimethoxyphenol",O=P([O-])([O-])OP(=O)([O-])[O-],MNTLPEQYANTALPTLPGQPQNPCVWPRDELTVGGIKAHIDTFQRWLGDAFDNGISAEQLIEARTEFIDQLLQRLWIEAGFSQIADLALVAVGGYGRGELHPLSDVDLLILSRKKLPDDQAQKVGELLTLLWDVKLEVGHSVRTLEECMLEGLSDLTVATNLIESRLLIGDVALFLELQKHIFSEGFWPSDKFYAAKVEEQNQRHQRYHGTSYNLEPDIKSSPGGLRDIHTLQWVARRHFGATSLDEMVGFGFLTSAERAELNECLHILWRIRFALHLVVSRYDNRLLFDRQLSVAQRLNYSGEGNEPVERMMKDYFRVTRRVSELNQMLLQLFDEAILALPADEKPRPIDDEFQLRGTLIDLRDETLFMRQPEAILRMFYTMVHNSAITGIYSTTLRQLRHARRHLQQPLCNIPEARKLFLSILRHPGAVRRGLLPMHRHSVLGAYMPQWSHIVGQMQFDLFHAYTVDEHTIRVMLKLESFASEETRQRHPLCVDVWPRLPSTELIFIAALFHDIAKGRGGDHSILGAQDVVHFAELHGLNSRETQLVAWLVRQHLLMSVTAQRRDIQDPEVIKQFAEEVQTENRLRYLVCLTVADICATNETLWNSWKQSLLRELYFATEKQLRRGMQNTPDMRERVRHHQLQALALLRMDNIDEEALHQIWSRCRANYFVRHSPNQLAWHARHLLQHDLSKPLVLLSPQATRGGTEIFIWSPDRPYLFAAVCAELDRRNLSVHDAQIFTTRDGMAMDTFIVLEPDGNPLSADRHEVIRFGLEQVLTQSSWQPPQPRRQPAKLRHFTVETEVTFLPTHTDRKSFLELIALDQPGLLARVGKIFADLGISLHGARITTIGERVEDLFIIATADRRALNNELQQEVHQRLTEALNPNDKG,2.283333,0.3585692533721042,s^(-1),wildtype,SABIO, +train_WT_idx002854,train,kcat,esmc,5,WT,2854,1.10.3.2,Escherichia coli,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",[Mg+2],MNTLPEQYANTALPTLPGQPQNPCVWPRDELTVGGIKAHIDTFQRWLGDAFDNGISAEQLIEARTEFIDQLLQRLWIEAGFSQIADLALVAVGGYGRGELHPLSDVDLLILSRKKLPDDQAQKVGELLTLLWDVKLEVGHSVRTLEECMLEGLSDLTVATNLIESRLLIGDVALFLELQKHIFSEGFWPSDKFYAAKVEEQNQRHQRYHGTSYNLEPDIKSSPGGLRDIHTLQWVARRHFGATSLDEMVGFGFLTSAERAELNECLHILWRIRFALHLVVSRYDNRLLFDRQLSVAQRLNYSGEGNEPVERMMKDYFRVTRRVSELNQMLLQLFDEAILALPADEKPRPIDDEFQLRGTLIDLRDETLFMRQPEAILRMFYTMVHNSAITGIYSTTLRQLRHARRHLQQPLCNIPEARKLFLSILRHPGAVRRGLLPMHRHSVLGAYMPQWSHIVGQMQFDLFHAYTVDEHTIRVMLKLESFASEETRQRHPLCVDVWPRLPSTELIFIAALFHDIAKGRGGDHSILGAQDVVHFAELHGLNSRETQLVAWLVRQHLLMSVTAQRRDIQDPEVIKQFAEEVQTENRLRYLVCLTVADICATNETLWNSWKQSLLRELYFATEKQLRRGMQNTPDMRERVRHHQLQALALLRMDNIDEEALHQIWSRCRANYFVRHSPNQLAWHARHLLQHDLSKPLVLLSPQATRGGTEIFIWSPDRPYLFAAVCAELDRRNLSVHDAQIFTTRDGMAMDTFIVLEPDGNPLSADRHEVIRFGLEQVLTQSSWQPPQPRRQPAKLRHFTVETEVTFLPTHTDRKSFLELIALDQPGLLARVGKIFADLGISLHGARITTIGERVEDLFIIATADRRALNNELQQEVHQRLTEALNPNDKG,2.283333,0.3585692533721042,s^(-1),wildtype,SABIO, +train_WT_idx002855,train,kcat,esmc,5,WT,2855,1.10.3.2,Escherichia coli,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MNTLPEQYANTALPTLPGQPQNPCVWPRDELTVGGIKAHIDTFQRWLGDAFDNGISAEQLIEARTEFIDQLLQRLWIEAGFSQIADLALVAVGGYGRGELHPLSDVDLLILSRKKLPDDQAQKVGELLTLLWDVKLEVGHSVRTLEECMLEGLSDLTVATNLIESRLLIGDVALFLELQKHIFSEGFWPSDKFYAAKVEEQNQRHQRYHGTSYNLEPDIKSSPGGLRDIHTLQWVARRHFGATSLDEMVGFGFLTSAERAELNECLHILWRIRFALHLVVSRYDNRLLFDRQLSVAQRLNYSGEGNEPVERMMKDYFRVTRRVSELNQMLLQLFDEAILALPADEKPRPIDDEFQLRGTLIDLRDETLFMRQPEAILRMFYTMVHNSAITGIYSTTLRQLRHARRHLQQPLCNIPEARKLFLSILRHPGAVRRGLLPMHRHSVLGAYMPQWSHIVGQMQFDLFHAYTVDEHTIRVMLKLESFASEETRQRHPLCVDVWPRLPSTELIFIAALFHDIAKGRGGDHSILGAQDVVHFAELHGLNSRETQLVAWLVRQHLLMSVTAQRRDIQDPEVIKQFAEEVQTENRLRYLVCLTVADICATNETLWNSWKQSLLRELYFATEKQLRRGMQNTPDMRERVRHHQLQALALLRMDNIDEEALHQIWSRCRANYFVRHSPNQLAWHARHLLQHDLSKPLVLLSPQATRGGTEIFIWSPDRPYLFAAVCAELDRRNLSVHDAQIFTTRDGMAMDTFIVLEPDGNPLSADRHEVIRFGLEQVLTQSSWQPPQPRRQPAKLRHFTVETEVTFLPTHTDRKSFLELIALDQPGLLARVGKIFADLGISLHGARITTIGERVEDLFIIATADRRALNNELQQEVHQRLTEALNPNDKG,2.283333,0.3585692533721042,s^(-1),wildtype,SABIO, +train_WT_idx002857,train,kcat,esmc,5,WT,2857,1.10.3.2,Escherichia coli,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",C[C@](O)(CO)[C@H](O)COP(=O)(O)O,MATTHLDVCAVVPAAGFGRRMQTECPKQYLSIGNQTILEHSVHALLAHPRVKRVVIAISPGDSRFAQLPLANHPRITVVDGGEERADSVLAGLKAAGDAQWVLVHDAARPCLHQDDLARLLALSETSRTGGILAAPVRDTMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGATITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT,51.25,1.709693869727792,s^(-1),wildtype,SABIO, +train_WT_idx002858,train,kcat,esmc,5,WT,2858,1.10.3.2,Escherichia coli,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",C[C@](O)(CO)[C@H](O)COP(=O)(O)O,MATTHLDVCAVVPAAGFGRRMQTECPKQYLSIGNQTILEHSVHALLAHPRVKRVVIAISPGDSRFAQLPLANHPQITVVDGGDERADSVLAGLKAAGDAQWVLVHDAARPCLHQDDLARLLALSETSRTGGILAAPVRDTMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGATITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT,51.25,1.709693869727792,s^(-1),wildtype,SABIO, +train_WT_idx002860,train,kcat,esmc,5,WT,2860,1.10.3.2,Escherichia coli,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",C[C@](O)(CO)[C@H](O)COP(=O)(O)O,MAMLQTNLGFITSPTFLCPKLKVKLNSYLWFSYRSQVQKLDFSKRVNRSYKRDALLLSIKCSSSTGFDNSNVVVKEKSVSVILLAGGQGKRMKMSMPKQYIPLLGQPIALYSFFTFSRMPEVKEIVVVCDPFFRDIFEEYEESIDVDLRFAIPGKERQDSVYSGLQEIDVNSELVCIHDSARPLVNTEDVEKVLKDGSAVGAAVLGVPAKATIKEVNSDSLVVKTLDRKTLWEMQTPQVIKPELLKKGFELVKSEGLEVTDDVSIVEYLKHPVYVSQGSYTNIKVTTPDDLLLAERILSEDS,26.0,1.414973347970818,s^(-1),wildtype,SABIO, +train_WT_idx002861,train,kcat,esmc,5,WT,2861,1.10.3.2,Escherichia coli,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",CC1=C2N=C(C=C3N=C(C(C)=C4N[C@@](C)([C@@H]5N=C1[C@](C)(CCC(O)=NC[C@@H](C)OP(=O)(O)O)[C@H]5CC(=N)O)[C@@](C)(CC(=N)O)[C@@H]4CCC(=N)O)[C@@](C)(CC(=N)O)[C@@H]3CCC([NH-])=O)C(C)(C)[C@@H]2CCC(=N)O.[CH2-][C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.[Co],MDALIMAGGKGTRMGGVEKPLIKLCGRCLIDYVVSPLLKSKVNNIFIATSPNTPKTKEYINSAYKDYKNIVVIDTSGKGYIEDLNECIGYFSEPFLVVSSDLINLKSKIINSIVDYFYCIKAKTPDVEALAVMIPKEKYPNPSIDFNGLVPAGINVVSPKHGYQKEEIMVIDELIFNINTKDDLKLAEMLLKKDGL,4.7,0.6720978579357175,s^(-1),wildtype,SABIO, +train_WT_idx002862,train,kcat,esmc,5,WT,2862,1.10.3.2,Escherichia coli,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MDALIMAGGKGTRMGGVEKPLIKLCGRCLIDYVVSPLLKSKVNNIFIATSPNTPKTKEYINSAYKDYKNIVVIDTSGKGYIEDLNECIGYFSEPFLVVSSDLINLKSKIINSIVDYFYCIKAKTPDVEALAVMIPKEKYPNPSIDFNGLVPAGINVVSPKHGYQKEEIMVIDELIFNINTKDDLKLAEMLLKKDGL,1.8,0.25527250510330607,s^(-1),wildtype,SABIO, +train_WT_idx002863,train,kcat,esmc,5,WT,2863,1.10.3.2,Escherichia coli,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OC4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2[nH]1,MLKIKRVPTVVSNYQKDDGAEDPVGCGRNCLGACCLNGARLPLYACKNLVKSGEKLVISHEAIEPPVAFLESLVLGEWEDRFQRGLFRYDVTACETKVIPGKYGFVAQLNEGRHLKKRPTEFRVDKVLQSFDGSKFNFTKVGQEELLFQFEAGEDAQVQFFPCMPIDPENSPSVVAINVSPIEYGHVLLIPRVLDCLPQRIDHKSLLLAVHMAAEAANPYFRLGYNSLGAFATINHLHFQAYYLAMPFPLEKAPTKKITTTVSGVKISELLSYPVRSLLFEGGSSMQELSDTVSDCCVCLQNNNIPFNILISDCGRQIFLMPQCYAEKQALGEVSPEVLETQVNPAVWEISGHMVLKRKEDYEGASEDNAWRLLAEASLSEERFKEVTALAFEAIGCSNQEEDLEGTIVHQQNSSGNVNQKSNRTHGGPITNGTAAECLVLQ,33.02,1.5187770689267748,s^(-1),wildtype,SABIO, +train_WT_idx002864,train,kcat,esmc,5,WT,2864,1.10.3.2,Escherichia coli,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O)c2[nH]1,MLKIKRVPTVVSNYQKDDGAEDPVGCGRNCLGACCLNGARLPLYACKNLVKSGEKLVISHEAIEPPVAFLESLVLGEWEDRFQRGLFRYDVTACETKVIPGKYGFVAQLNEGRHLKKRPTEFRVDKVLQSFDGSKFNFTKVGQEELLFQFEAGEDAQVQFFPCMPIDPENSPSVVAINVSPIEYGHVLLIPRVLDCLPQRIDHKSLLLAVHMAAEAANPYFRLGYNSLGAFATINHLHFQAYYLAMPFPLEKAPTKKITTTVSGVKISELLSYPVRSLLFEGGSSMQELSDTVSDCCVCLQNNNIPFNILISDCGRQIFLMPQCYAEKQALGEVSPEVLETQVNPAVWEISGHMVLKRKEDYEGASEDNAWRLLAEASLSEERFKEVTALAFEAIGCSNQEEDLEGTIVHQQNSSGNVNQKSNRTHGGPITNGTAAECLVLQ,23.0,1.3617278360175928,s^(-1),wildtype,SABIO, +train_WT_idx002865,train,kcat,esmc,5,WT,2865,1.10.3.2,Escherichia coli,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",O=P(O)(O)OC1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O,MLKIKRVPTVVSNYQKDDGAEDPVGCGRNCLGACCLNGARLPLYACKNLVKSGEKLVISHEAIEPPVAFLESLVLGEWEDRFQRGLFRYDVTACETKVIPGKYGFVAQLNEGRHLKKRPTEFRVDKVLQSFDGSKFNFTKVGQEELLFQFEAGEDAQVQFFPCMPIDPENSPSVVAINVSPIEYGHVLLIPRVLDCLPQRIDHKSLLLAVHMAAEAANPYFRLGYNSLGAFATINHLHFQAYYLAMPFPLEKAPTKKITTTVSGVKISELLSYPVRSLLFEGGSSMQELSDTVSDCCVCLQNNNIPFNILISDCGRQIFLMPQCYAEKQALGEVSPEVLETQVNPAVWEISGHMVLKRKEDYEGASEDNAWRLLAEASLSEERFKEVTALAFEAIGCSNQEEDLEGTIVHQQNSSGNVNQKSNRTHGGPITNGTAAECLVLQ,6.0,0.7781512503836436,s^(-1),wildtype,SABIO, +train_WT_idx002867,train,kcat,esmc,5,WT,2867,1.10.3.2,Geobacillus sp. JS12,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OC4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2[nH]1,MLLKIKRVPTVVSNYQKDETVEEGGCGRNCLSKCCINGARLPLYTCKNLDKSVGENTESPVTFLESLVIGEWEDRFQRGLFRYDVTACETKVIPGKYGFIAQLNEGRHLKKRPTEFRVDKVLQPFDGNKFNFTKVGQEELLFQFKASTNDDDSEIQFLASMPLDADNSPSVVAINVSPIEYGHVLLIPRVLDCLPQRIDHKSLLLALQMAAEADNPYFRLGYNSLGAFATINHLHFQAYYLAMQFPIEKASSLKITTTNNGVKISKLLNYPVRGLLVEGGNTIKDLADTVSDASVCLQNNNIPFNILISDSGKRIFLLPQCYAEKQALGEVSSTLLDTQVNPAVWEMSGHMVLKRKEDYEGASEEKAWRLLAEVSLSEERFREVNTMIFDAIGFSSHEEEEEEELEEQNSMNGGSFTIVHCPSVKEEAVSN,13.0,1.1139433523068367,s^(-1),wildtype,SABIO, +train_WT_idx002868,train,kcat,esmc,5,WT,2868,1.10.3.2,Geobacillus sp. JS12,co2+,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O)c2[nH]1,MLLKIKRVPTVVSNYQKDETVEEGGCGRNCLSKCCINGARLPLYTCKNLDKSVGENTESPVTFLESLVIGEWEDRFQRGLFRYDVTACETKVIPGKYGFIAQLNEGRHLKKRPTEFRVDKVLQPFDGNKFNFTKVGQEELLFQFKASTNDDDSEIQFLASMPLDADNSPSVVAINVSPIEYGHVLLIPRVLDCLPQRIDHKSLLLALQMAAEADNPYFRLGYNSLGAFATINHLHFQAYYLAMQFPIEKASSLKITTTNNGVKISKLLNYPVRGLLVEGGNTIKDLADTVSDASVCLQNNNIPFNILISDSGKRIFLLPQCYAEKQALGEVSSTLLDTQVNPAVWEMSGHMVLKRKEDYEGASEEKAWRLLAEVSLSEERFREVNTMIFDAIGFSSHEEEEEEELEEQNSMNGGSFTIVHCPSVKEEAVSN,9.9,0.9956351945975499,s^(-1),wildtype,SABIO, +train_WT_idx002869,train,kcat,esmc,5,WT,2869,1.10.3.2,Bacillus sp.,"2,6-dimethoxyphenol",N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MLLKIKRVPTVVSNYQKDETVEEGGCGRNCLSKCCINGARLPLYTCKNLDKSVGENTESPVTFLESLVIGEWEDRFQRGLFRYDVTACETKVIPGKYGFIAQLNEGRHLKKRPTEFRVDKVLQPFDGNKFNFTKVGQEELLFQFKASTNDDDSEIQFLASMPLDADNSPSVVAINVSPIEYGHVLLIPRVLDCLPQRIDHKSLLLALQMAAEADNPYFRLGYNSLGAFATINHLHFQAYYLAMQFPIEKASSLKITTTNNGVKISKLLNYPVRGLLVEGGNTIKDLADTVSDASVCLQNNNIPFNILISDSGKRIFLLPQCYAEKQALGEVSSTLLDTQVNPAVWEMSGHMVLKRKEDYEGASEEKAWRLLAEVSLSEERFREVNTMIFDAIGFSSHEEEEEEELEEQNSMNGGSFTIVHCPSVKEEAVSN,5.8,0.7634279935629373,s^(-1),wildtype,SABIO, +train_WT_idx002870,train,kcat,esmc,5,WT,2870,1.10.3.2,Bacillus sp. HR03,l-dopa,O=P([O-])([O-])[O-],MLKIKRVPTVVSNYQKDDGAEDPVGCGRNCLGACCLNGARLPLYACKNLVKSGEKLVISHEAIEPPVAFLESLVLGEWEDRFQRGLFRYDVTACETKVIPGKYGFVAQLNEGRHLKKRPTEFRVDKVLQSFDGSKFNFTKVGQEELLFQFEAGEDAQVQFFPCMPIDPENSPSVVAINVSPIEYGHVLLIPRVLDCLPQRIDHKSLLLAVHMAAEAANPYFRLGYNSLGAFATINHLHFQAYYLAMPFPLEKAPTKKITTTVSGVKISELLSYPVRSLLFEGGSSMQELSDTVSDCCVCLQNNNIPFNILISDCGRQIFLMPQCYAEKQALGEVSPEVLETQVNPAVWEISGHMVLKRKEDYEGASEDNAWRLLAEASLSEERFKEVTALAFEAIGCSNQEEDLEGTIVHQQNSSGNVNQKSNRTHGGPITNGTAAECLVLQ,2.04,0.3096301674258988,s^(-1),wildtype,SABIO, +train_WT_idx002871,train,kcat,esmc,5,WT,2871,1.10.3.2,Bacillus subtilis,methyl syringate,O=P([O-])([O-])[O-],MLLKIKRVPTVVSNYQKDETVEEGGCGRNCLSKCCINGARLPLYTCKNLDKSVGENTESPVTFLESLVIGEWEDRFQRGLFRYDVTACETKVIPGKYGFIAQLNEGRHLKKRPTEFRVDKVLQPFDGNKFNFTKVGQEELLFQFKASTNDDDSEIQFLASMPLDADNSPSVVAINVSPIEYGHVLLIPRVLDCLPQRIDHKSLLLALQMAAEADNPYFRLGYNSLGAFATINHLHFQAYYLAMQFPIEKASSLKITTTNNGVKISKLLNYPVRGLLVEGGNTIKDLADTVSDASVCLQNNNIPFNILISDSGKRIFLLPQCYAEKQALGEVSSTLLDTQVNPAVWEMSGHMVLKRKEDYEGASEEKAWRLLAEVSLSEERFREVNTMIFDAIGFSSHEEEEEEELEEQNSMNGGSFTIVHCPSVKEEAVSN,2.68,0.42813479402878885,s^(-1),wildtype,SABIO, +train_WT_idx002872,train,kcat,esmc,5,WT,2872,1.10.3.2,Pleurotus ostreatus,guaiacol,N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(O)n1,MKEFYLTVEQIGDSIFERYIDSNGRERTREVEYKPSLFAHCPESQATKYFDIYGKPCTRKLFANMRDASQWIKRMEDIGLEALGMDDFKLAYLSDTYNYEIKYDHTKIRVANFDIEVTSPDGFPEPSQAKHPIDAITHYDSIDDRFYVFDLLNSPYGNVEEWSIEIAAKLQEQGGDEVPSEIIDKIIYMPFDNEKELLMEYLNFWQQKTPVILTGWNVESFDIPYVYNRIKNIFGESTAKRLSPHRKTRVKVIENMYGSREIITLFGISVLDYIDLYKKFSFTNQPSYSLDYISEFELNVGKLKYDGPISKLRESNHQRYISYNIIDVYRVLQIDAKRQFINLSLDMGYYAKIQIQSVFSPIKTWDAIIFNSLKEQNKVIPQGRSHPVQPYPGAFVKEPIPNRYKYVMSFDLTSLYPSIIRQVNISPETIAGTFKVAPLHDYINAVAERPSDVYSCSPNGMMYYKDRDGVVPTEITKVFNQRKEHKGYMLAAQRNGEIIKEALHNPNLSVDEPLDVDYRFDFSDEIKEKIKKLSAKSLNEMLFRAQRTEVAGMTAQINRKLLINSLYGALGNVWFRYYDLRNATAITTFGQMALQWIERKVNEYLNEVCGTEGEAFVLYGDTDSIYVSADKIIDKVGESKFRDTNHWVDFLDKFARERMEPAIDRGFREMCEYMNNKQHLMFMDREAIAGPPLGSKGIGGFWTGKKRYALNVWDMEGTRYAEPKLKIMGLETQKSSTPKAVQKALKECIRRMLQEGEESLQEYFKEFEKEFRQLNYISIASVSSANNIAKYDVGGFPGPKCPFHIRGILTYNRAIKGNIDAPQVVEGEKVYVLPLREGNPFGDKCIAWPSGTEITDLIKDDVLHWMDYTVLLEKTFIKPLEGFTSAAKLDYEKKASLFDMFDF,200.0,2.3010299956639813,s^(-1),wildtype,SABIO, +train_WT_idx002873,train,kcat,esmc,5,WT,2873,1.10.3.2,Pleurotus ostreatus,"2,6-dimethoxyphenol",Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)nc1O,MDPRGILKAFPKRQKIHADASSKVLAKIPRREEGEEAEEWLSSLRAHVVRTGIGRARAELFEKQIVQHGGQLCPAQGPGVTHIVVDEGMDYERALRLLRLPQLPPGAQLVKSAWLSLCLQERRLVDVAGFSIFIPSRYLDHPQPSKAEQDASIPPGTHEALLQTALSPPPPPTRPVSPPQKAKEAPNTQAQPISDDEASDGEETQVSAADLEALISGHYPTSLEGDCEPSPAPAVLDKWVCAQPSSQKATNHNLHITEKLEVLAKAYSVQGDKWRALGYAKAINALKSFHKPVTSYQEACSIPGIGKRMAEKIIEILESGHLRKLDHISESVPVLELFSNIWGAGTKTAQMWYQQGFRSLEDIRSQASLTTQQAIGLKHYSDFLERMPREEATEIEQTVQKAAQAFNSGLLCVACGSYRRGKATCGDVDVLITHPDGRSHRGIFSRLLDSLRQEGFLTDDLVSQEENGQQQKYLGVCRLPGPGRRHRRLDIIVVPYSEFACALLYFTGSAHFNRSMRALAKTKGMSLSEHALSTAVVRNTHGCKVGPGRVLPTPTEKDVFRLLGLPYREPAERDW,0.016,-1.7958800173440752,s^(-1),wildtype,SABIO, +train_WT_idx002874,train,kcat,esmc,5,WT,2874,1.10.3.2,Pleurotus ostreatus,"2,6-dimethoxyphenol",[Mg+2],MDPRGILKAFPKRQKIHADASSKVLAKIPRREEGEEAEEWLSSLRAHVVRTGIGRARAELFEKQIVQHGGQLCPAQGPGVTHIVVDEGMDYERALRLLRLPQLPPGAQLVKSAWLSLCLQERRLVDVAGFSIFIPSRYLDHPQPSKAEQDASIPPGTHEALLQTALSPPPPPTRPVSPPQKAKEAPNTQAQPISDDEASDGEETQVSAADLEALISGHYPTSLEGDCEPSPAPAVLDKWVCAQPSSQKATNHNLHITEKLEVLAKAYSVQGDKWRALGYAKAINALKSFHKPVTSYQEACSIPGIGKRMAEKIIEILESGHLRKLDHISESVPVLELFSNIWGAGTKTAQMWYQQGFRSLEDIRSQASLTTQQAIGLKHYSDFLERMPREEATEIEQTVQKAAQAFNSGLLCVACGSYRRGKATCGDVDVLITHPDGRSHRGIFSRLLDSLRQEGFLTDDLVSQEENGQQQKYLGVCRLPGPGRRHRRLDIIVVPYSEFACALLYFTGSAHFNRSMRALAKTKGMSLSEHALSTAVVRNTHGCKVGPGRVLPTPTEKDVFRLLGLPYREPAERDW,0.006,-2.2218487496163566,s^(-1),wildtype,SABIO, +train_WT_idx002875,train,kcat,esmc,5,WT,2875,1.10.3.2,Pleurotus ostreatus,syringaldazine,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MSAIDCIITAAGLSSRMGQWKMMLPWEQGTILDTSIKNALQFCSRIILVTGYRGNELHERYANQSNITIIHNPDYAQGLLTSVKAAVPAVQTEHCFLTHGDMPTLTIDIFRKIWSLRNDGAILPLHNGIPGHPILVSKPCLMQAIQRPNVTNMRQALLMGDHYSVEIENAEIILDIDTPDDFITAKERYTEI,0.003,-2.5228787452803374,s^(-1),wildtype,SABIO, +train_WT_idx002876,train,kcat,esmc,5,WT,2876,1.10.3.2,Pleurotus ostreatus,syringaldazine,N=c1nc([O-])c2c([nH]1)N[C@@H]1O[C@H](COP(=O)([O-])[O-])C([S-])=C(S)[C@@H]1N2.[Mo+2].[O].[O],MNLMTTITGVVLAGGKARRMGGVDKGLLELNGKPLWQHVADALMTQLSHVVVNANRHQEIYQASGLKVIEDSLADYPGPLAGMLSVMQQEAGEWFLFCPCDTPYIPPDLAARLNHQRKDAPVVWVHDGERDHPTIALVNRAIEPLLLEYLQAGERRVMVFMRLAGGHAVDFSDHKDAFVNVNTPEELARWQEKR,0.004833333,-2.3157532824360323,s^(-1),wildtype,SABIO, +train_WT_idx002877,train,kcat,esmc,5,WT,2877,1.10.3.2,Pleurotus ostreatus,"2,6-dimethoxyphenol",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MGNGESQLSSVPAQKLGWFIQEYLKPYEECQTLIDEMVNTICDVLQEPEQFPLVQGVAIGGSYGRKTVLRGNSDGTLVLFFSDLKQFQDQKRSQRDILDKTGDKLKFCLFTKWLKNNFEIQKSLDGFTIQVFTKNQRISFEVLAAFNALSLNDNPSPWIYRELKRSLDKTNASPGEFAVCFTELQQKFFDNRPGKLKDLILLIKHWHQQCQKKIKDLPSLSPYALELLTVYAWEQGCRKDNFDIAEGVRTVLELIKCQEKLCIYWMVNYNFEDETIRNILLHQLQSARPVILDPVDPTNNVSGDKICWQWLKKEAQTWLTSPNLDNELPAPSWNVLPAPLFTTPGHLLDKFIKEFLQPNKCFLEQIDSAVNIIRTFLKENCFRQSTAKIQIVRGGSTAKGTALKTGSDADLVVFHNSLKSYTSQKNERHKIVKEIHEQLKAFWREKEEELEVSFEPPKWKAPRVLSFSLKSKVLNESVSFDVLPAFNALGQLSSGSTPSPEVYAGLIDLYKSSDLPGGEFSTCFTVLQRNFIRSRPTKLKDLIRLVKHWYKECERKLKPKGSLPPKYALELLTIYAWEQGSGVPDFDTAEGFRTVLELVTQYQQLCIFWKVNYNFEDETVRKFLLSQLQKTRPVILDPAEPTGDVGGGDRWCWHLLAKEAKEWLSSPCFKDGTGNPIPPWKVPTMQTPGSCGARIHPIVNEMFSSRSHRILNNNSKRNF,6.0,0.7781512503836436,s^(-1),wildtype,SABIO, +train_WT_idx002878,train,kcat,esmc,5,WT,2878,1.10.3.2,Pleurotus ostreatus,syringaldazine,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O,MGNGESQLSSVPAQKLGWFIQEYLKPYEECQTLIDEMVNTICDVLQEPEQFPLVQGVAIGGSYGRKTVLRGNSDGTLVLFFSDLKQFQDQKRSQRDILDKTGDKLKFCLFTKWLKNNFEIQKSLDGFTIQVFTKNQRISFEVLAAFNALSLNDNPSPWIYRELKRSLDKTNASPGEFAVCFTELQQKFFDNRPGKLKDLILLIKHWHQQCQKKIKDLPSLSPYALELLTVYAWEQGCRKDNFDIAEGVRTVLELIKCQEKLCIYWMVNYNFEDETIRNILLHQLQSARPVILDPVDPTNNVSGDKICWQWLKKEAQTWLTSPNLDNELPAPSWNVLPAPLFTTPGHLLDKFIKEFLQPNKCFLEQIDSAVNIIRTFLKENCFRQSTAKIQIVRGGSTAKGTALKTGSDADLVVFHNSLKSYTSQKNERHKIVKEIHEQLKAFWREKEEELEVSFEPPKWKAPRVLSFSLKSKVLNESVSFDVLPAFNALGQLSSGSTPSPEVYAGLIDLYKSSDLPGGEFSTCFTVLQRNFIRSRPTKLKDLIRLVKHWYKECERKLKPKGSLPPKYALELLTIYAWEQGSGVPDFDTAEGFRTVLELVTQYQQLCIFWKVNYNFEDETVRKFLLSQLQKTRPVILDPAEPTGDVGGGDRWCWHLLAKEAKEWLSSPCFKDGTGNPIPPWKVPTMQTPGSCGARIHPIVNEMFSSRSHRILNNNSKRNF,2.0,0.3010299956639812,s^(-1),wildtype,SABIO, +train_WT_idx002879,train,kcat,esmc,5,WT,2879,1.10.3.2,Trametes sp. C30,syringaldazine,O=P(O)(O)OCC(O)COP(=O)(O)OCC(O)CO,MSLVVDTNKRKQKGKSFYTEEQKKVMIENTVIKCILKSLKNNLGSLELLISIDSEHQFLEDYQLFLKLKERRSGTESEFPLQNTGSLEYKTEINAHVLPMPVEMGQTYDFYVEFRKKYEDAEQEPLLKRLSAEVNSIERAFHVDQTTELLILPYTTDKGNFSIKVKREAKIIRFDQIEISSEEISITGYAGYLSSENQYRIKNLNLILKKGGETPIEEKFPIKLERKTHGLENMRADGFVPELYDFEVKVPLKEIPFSNEKRYVYRLFMEYICNDDEGTDIQFNSTALVLGDRKNKLKGLVSIIKTNNAPVRYEVFKKKKKQTLGIRVNDYSLKTRMKYFIKGKKKRLVSKIKKITKMRNKLITKTYKSLFMMASRMPVKRKTVIFESFNGKQYSCNPRAIYEYMRENHPEYKMYWSVNKQYSAPFDEKGIPYINRLSLKWLFAMARAEYWVVNSRLPLWIPKPSHTTYLQTWHGTPLKRLAMDMEEVHMPGTNTKKYKRNFIKEASNWDYLISPNGYSTEIFTRAFQFNKTMIESGYPRNDFLHNDNNEETISLIKSRLNIPRDKKVILYAPTWRDDQFYAKGRYKFDLDLDLHQLRQELGNEYIVILRMHYLVAENFDLGPFEGFAYDFSAYEDIRELYMVSDLLITDYSSVFFDFANLKRPMLFFVPDIETYRDKLRGFYFDFEKEAPGPLVKTTEETIEAIKQISSPDYKLPVSFGPFYDKFCYLESGRSSEKVVNTVFKAE,43.61666665,1.639652472090286,s^(-1),wildtype,SABIO, +train_WT_idx002880,train,kcat,esmc,5,WT,2880,1.10.3.2,Trametes sp. C30,syringaldazine,CP(=O)([O-])[O-],MYVAVKGGEKAIDAAHALQESRRRGDTDLPELSVAQIEQQLNLAVDRVMTEGGIADRELAALALKQASGDNVEAIFLLRAYRTTLAKLAVSEPLDTTGMRLERRISAVYKDIPGGQLLGPTYDYTHRLLDFTLLANGEAPTLTTADSEQQPSPHVFSLLARQGLAKFEEDSGAQPDDITRTPPVYPCSRSSRLQQLMRGDEGYLLALAYSTQRGYGRNHPFAGEIRSGYIDVSIVPEELGFAVNVGELLMTECEMVNGFIDPPGEPPHFTRGYGLVFGMSERKAMAMALVDRALQAPEYGEHATGPAQDEEFVLAHADNVEAAGFVSHLKLPHYVDFQAELELLKRLQQEQNHG,20.0,1.3010299956639813,s^(-1),wildtype,SABIO, +train_WT_idx002881,train,kcat,esmc,5,WT,2881,1.10.3.2,Trametes sp. C30,syringaldazine,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MYVAVKGGEKAIDAAHALQESRRRGDTDLPELSVAQIEQQLNLAVDRVMTEGGIADRELAALALKQASGDNVEAIFLLRAYRTTLAKLAVSEPLDTTGMRLERRISAVYKDIPGGQLLGPTYDYTHRLLDFTLLANGEAPTLTTADSEQQPSPHVFSLLARQGLAKFEEDSGAQPDDITRTPPVYPCSRSSRLQQLMRGDEGYLLALAYSTQRGYGRNHPFAGEIRSGYIDVSIVPEELGFAVNVGELLMTECEMVNGFIDPPGEPPHFTRGYGLVFGMSERKAMAMALVDRALQAPEYGEHATGPAQDEEFVLAHADNVEAAGFVSHLKLPHYVDFQAELELLKRLQQEQNHG,27.0,1.4313637641589874,s^(-1),wildtype,SABIO, +train_WT_idx002884,train,kcat,esmc,5,WT,2884,1.10.3.2,Trametes sp. C30,syringaldazine,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MQRVYAFEDGDGTNKKLLGGKGAGLCTMTKIGLPVPQGFVITTEMCKQFIANGNKMPEGLMEEVKKNMQLVEKKSGKVFGGEENPLLVSVRSGAAMSMPGMMDTILNLGLNDKTVVALAKLTNNERFAYDSYRRFVSLFGKIALNVDDEVYDKTLENKKVEKGVKLDTELDANDMKELAQVFIKKTEEFTKQPFPVDPYAQLEFAICAVFRSWMGKRAVDYRREFKITPEQADGTAVSVVSMVYGNMGNDSATGVCFTRDPGTGENMFFGEYLKNAQGEDVVAGIRTPQIISKMAEDADLPGCYEQLLDIRKKLEGYFHEVQDFEFTIERKKLYMLQTRNGKMNATATVRTGVDMVEEGLITKEQAIMRIAPQSVDQLLHKNMPANYAEAPLVKGLPASPGAATGAVVFDADDAVEQAKGKKVLLLREETKPEDIHGFFVAEGILTCRGGKTSHAAVVARGMGKPCVSGAEGIKVDVAKKIAKIGSLEVHEGDILTIDGSTGCVYKGEVPLEEPQVGSGYFGTILKWANEIKKIGVFANADLPSAAKKALEFGAEGIGLCRTERMFNAVERLPIVVKMILSNTLEERKKYLNELMPLQKQDFIGLLKTMNGLPVTVRLLDPPLHEFLPTLEELMREIFEMKLSGKTEGLAEKEVVLKKVKELMEVNPMIGHRGIRLGTTNPEIYEMQIRAFLEATAEVIKEGIKTHAEIMIPNVTEVNELINLRKNVLEPVHEEVEKKYGIKVPFMYGTMVECVRAALTADKIATEASFFSFGTNDLTQGTFSYSREDSENKFIPKYVELKILPANPFEILDRPGVGEVMRIAVTKGRQTRPELLVGICGEHGGEPSSIEWCHMIGLNYVSCSSYRIPVARIAAAQAQIRHPREN,15.0,1.1760912590556813,s^(-1),wildtype,SABIO, +train_WT_idx002885,train,kcat,esmc,5,WT,2885,1.10.3.2,Galerina sp. DSM 22662,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",CC(=O)C(=O)[O-],MQRVYAFEDGDGTNKKLLGGKGAGLCTMTKIGLPVPQGFVITTEMCKQFIANGNKMPEGLMEEVKKNMQLVEKKSGKVFGGEENPLLVSVRSGAAMSMPGMMDTILNLGLNDKTVVALAKLTNNERFAYDSYRRFVSLFGKIALNVDDEVYDKTLENKKVEKGVKLDTELDANDMKELAQVFIKKTEEFTKQPFPVDPYAQLEFAICAVFRSWMGKRAVDYRREFKITPEQADGTAVSVVSMVYGNMGNDSATGVCFTRDPGTGENMFFGEYLKNAQGEDVVAGIRTPQIISKMAEDADLPGCYEQLLDIRKKLEGYFHEVQDFEFTIERKKLYMLQTRNGKMNATATVRTGVDMVEEGLITKEQAIMRIAPQSVDQLLHKNMPANYAEAPLVKGLPASPGAATGAVVFDADDAVEQAKGKKVLLLREETKPEDIHGFFVAEGILTCRGGKTSHAAVVARGMGKPCVSGAEGIKVDVAKKIAKIGSLEVHEGDILTIDGSTGCVYKGEVPLEEPQVGSGYFGTILKWANEIKKIGVFANADLPSAAKKALEFGAEGIGLCRTERMFNAVERLPIVVKMILSNTLEERKKYLNELMPLQKQDFIGLLKTMNGLPVTVRLLDPPLHEFLPTLEELMREIFEMKLSGKTEGLAEKEVVLKKVKELMEVNPMIGHRGIRLGTTNPEIYEMQIRAFLEATAEVIKEGIKTHAEIMIPNVTEVNELINLRKNVLEPVHEEVEKKYGIKVPFMYGTMVECVRAALTADKIATEASFFSFGTNDLTQGTFSYSREDSENKFIPKYVELKILPANPFEILDRPGVGEVMRIAVTKGRQTRPELLVGICGEHGGEPSSIEWCHMIGLNYVSCSSYRIPVARIAAAQAQIRHPREN,10.0,1.0,s^(-1),wildtype,SABIO, +train_WT_idx002886,train,kcat,esmc,5,WT,2886,1.10.3.2,Streptomyces coelicolor,quercetin,O=P([O-])([O-])OP(=O)([O-])[O-],MQRVYAFEDGDGTNKKLLGGKGAGLCTMTKIGLPVPQGFVITTEMCKQFIANGNKMPEGLMEEVKKNMQLVEKKSGKVFGGEENPLLVSVRSGAAMSMPGMMDTILNLGLNDKTVVALAKLTNNERFAYDSYRRFVSLFGKIALNVDDEVYDKTLENKKVEKGVKLDTELDANDMKELAQVFIKKTEEFTKQPFPVDPYAQLEFAICAVFRSWMGKRAVDYRREFKITPEQADGTAVSVVSMVYGNMGNDSATGVCFTRDPGTGENMFFGEYLKNAQGEDVVAGIRTPQIISKMAEDADLPGCYEQLLDIRKKLEGYFHEVQDFEFTIERKKLYMLQTRNGKMNATATVRTGVDMVEEGLITKEQAIMRIAPQSVDQLLHKNMPANYAEAPLVKGLPASPGAATGAVVFDADDAVEQAKGKKVLLLREETKPEDIHGFFVAEGILTCRGGKTSHAAVVARGMGKPCVSGAEGIKVDVAKKIAKIGSLEVHEGDILTIDGSTGCVYKGEVPLEEPQVGSGYFGTILKWANEIKKIGVFANADLPSAAKKALEFGAEGIGLCRTERMFNAVERLPIVVKMILSNTLEERKKYLNELMPLQKQDFIGLLKTMNGLPVTVRLLDPPLHEFLPTLEELMREIFEMKLSGKTEGLAEKEVVLKKVKELMEVNPMIGHRGIRLGTTNPEIYEMQIRAFLEATAEVIKEGIKTHAEIMIPNVTEVNELINLRKNVLEPVHEEVEKKYGIKVPFMYGTMVECVRAALTADKIATEASFFSFGTNDLTQGTFSYSREDSENKFIPKYVELKILPANPFEILDRPGVGEVMRIAVTKGRQTRPELLVGICGEHGGEPSSIEWCHMIGLNYVSCSSYRIPVARIAAAQAQIRHPREN,87.0,1.9395192526186185,s^(-1),wildtype,SABIO, +train_WT_idx002887,train,kcat,esmc,5,WT,2887,1.10.3.2,Streptomyces coelicolor,morin,C=C(OP(=O)(O)O)C(=O)O,MQRVYAFEDGDGTNKKLLGGKGAGLCTMTKIGLPVPQGFVITTEMCKQFIANGNKMPEGLMEEVKKNMQLVEKKSGKVFGGEENPLLVSVRSGAAMSMPGMMDTILNLGLNDKTVVALAKLTNNERFAYDSYRRFVSLFGKIALNVDDEVYDKTLENKKVEKGVKLDTELDANDMKELAQVFIKKTEEFTKQPFPVDPYAQLEFAICAVFRSWMGKRAVDYRREFKITPEQADGTAVSVVSMVYGNMGNDSATGVCFTRDPGTGENMFFGEYLKNAQGEDVVAGIRTPQIISKMAEDADLPGCYEQLLDIRKKLEGYFHEVQDFEFTIERKKLYMLQTRNGKMNATATVRTGVDMVEEGLITKEQAIMRIAPQSVDQLLHKNMPANYAEAPLVKGLPASPGAATGAVVFDADDAVEQAKGKKVLLLREETKPEDIHGFFVAEGILTCRGGKTSHAAVVARGMGKPCVSGAEGIKVDVAKKIAKIGSLEVHEGDILTIDGSTGCVYKGEVPLEEPQVGSGYFGTILKWANEIKKIGVFANADLPSAAKKALEFGAEGIGLCRTERMFNAVERLPIVVKMILSNTLEERKKYLNELMPLQKQDFIGLLKTMNGLPVTVRLLDPPLHEFLPTLEELMREIFEMKLSGKTEGLAEKEVVLKKVKELMEVNPMIGHRGIRLGTTNPEIYEMQIRAFLEATAEVIKEGIKTHAEIMIPNVTEVNELINLRKNVLEPVHEEVEKKYGIKVPFMYGTMVECVRAALTADKIATEASFFSFGTNDLTQGTFSYSREDSENKFIPKYVELKILPANPFEILDRPGVGEVMRIAVTKGRQTRPELLVGICGEHGGEPSSIEWCHMIGLNYVSCSSYRIPVARIAAAQAQIRHPREN,87.0,1.9395192526186185,s^(-1),wildtype,SABIO, +train_WT_idx002888,train,kcat,esmc,5,WT,2888,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,MQRVYAFEDGDGTNKKLLGGKGAGLCTMTKIGLPVPQGFVITTEMCKQFIANGNKMPEGLMEEVKKNMQLVEKKSGKVFGGEENPLLVSVRSGAAMSMPGMMDTILNLGLNDKTVVALAKLTNNERFAYDSYRRFVSLFGKIALNVDDEVYDKTLENKKVEKGVKLDTELDANDMKELAQVFIKKTEEFTKQPFPVDPYAQLEFAICAVFRSWMGKRAVDYRREFKITPEQADGTAVSVVSMVYGNMGNDSATGVCFTRDPGTGENMFFGEYLKNAQGEDVVAGIRTPQIISKMAEDADLPGCYEQLLDIRKKLEGYFHEVQDFEFTIERKKLYMLQTRNGKMNATATVRTGVDMVEEGLITKEQAIMRIAPQSVDQLLHKNMPANYAEAPLVKGLPASPGAATGAVVFDADDAVEQAKGKKVLLLREETKPEDIHGFFVAEGILTCRGGKTSHAAVVARGMGKPCVSGAEGIKVDVAKKIAKIGSLEVHEGDILTIDGSTGCVYKGEVPLEEPQVGSGYFGTILKWANEIKKIGVFANADLPSAAKKALEFGAEGIGLCRTERMFNAVERLPIVVKMILSNTLEERKKYLNELMPLQKQDFIGLLKTMNGLPVTVRLLDPPLHEFLPTLEELMREIFEMKLSGKTEGLAEKEVVLKKVKELMEVNPMIGHRGIRLGTTNPEIYEMQIRAFLEATAEVIKEGIKTHAEIMIPNVTEVNELINLRKNVLEPVHEEVEKKYGIKVPFMYGTMVECVRAALTADKIATEASFFSFGTNDLTQGTFSYSREDSENKFIPKYVELKILPANPFEILDRPGVGEVMRIAVTKGRQTRPELLVGICGEHGGEPSSIEWCHMIGLNYVSCSSYRIPVARIAAAQAQIRHPREN,53.0,1.7242758696007892,s^(-1),wildtype,SABIO, +train_WT_idx002889,train,kcat,esmc,5,WT,2889,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",CC(=O)C(=O)[O-],MAASVSRAICVQKPGSKCTRDREATSFARRSVAAPRPPHAKAAGVIRSDSGAGRGQHCSPLRAVVDAAPIQTTKKRVFHFGKGKSEGNKTMKELLGGKGANLAEMASIGLSVPPGFTVSTEACQQYQDAGCALPAGLWAEIVDGLQWVEEYMGATLGDPQRPLLLSVRSGAAVSMPGMMDTVLNLGLNDEVAAGLAAKSGERFAYDSFRRFLDMFGNVVMDIPRSLFEEKLEHMKESKGLKNDTDLTASDLKELVGQYKEVYLSAKGEPFPSDPKKQLELAVLAVFNSWESPRAKKYRSINQITGLRGTAVNVQCMVFGNMGNTSGTGVLFTRNPNTGEKKLYGEFLVNAQGEDVVAGIRTPEDLDAMKNLMPQAYDELVENCNILESHYKEMQDIEFTVQENRLWMLQCRTGKRTGKSAVKIAVDMVNEGLVEPRSAIKMVEPGHLDQLLHPQFENPSAYKDQVIATGLPASPGAAVGQVVFTAEDAEAWHSQGKAAILVRAETSPEDVGGMHAAVGILTERGGMTSHAAVVARWWGKCCVSGCSGIRVNDAEKLVTIGSHVLREGEWLSLNGSTGEVILGKQPLSPPALSGDLGTFMAWVDDVRKLKVLANADTPDDALTARNNGAQGIGLCRTEHMFFASDERIKAVRQMIMAPTLELRQQALDRLLTYQRSDFEGIFRAMDGLPVTIRLLDHPSYEFLPEGNIEDIVSELCAETGANQEDALARIEKLSEVNPMLGFRGCRLGISYPELTEMQARAIFEAAIAMTNQGVQVFPEIMVPLVGTPQELGHQVTLIRQVAEKVFANVGKTIGYKVGTMIEIPRAALVADEIAEQAEFFSFGTNDLTQMTFGYSRDDVGKFIPVHLAQGILQHDPFEVLDQRGVGELVKFATERGRKARPNLKVGICGEHGGEPSSVAFFAKAGLDFVSCSPFRVPIARLAAAQVLV,43.66667,1.6401500740883512,s^(-1),wildtype,SABIO, +train_WT_idx002890,train,kcat,esmc,5,WT,2890,1.10.3.2,Thermus sp.,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",C=C(OP(=O)(O)O)C(=O)O,MAASVSRAICVQKPGSKCTRDREATSFARRSVAAPRPPHAKAAGVIRSDSGAGRGQHCSPLRAVVDAAPIQTTKKRVFHFGKGKSEGNKTMKELLGGKGANLAEMASIGLSVPPGFTVSTEACQQYQDAGCALPAGLWAEIVDGLQWVEEYMGATLGDPQRPLLLSVRSGAAVSMPGMMDTVLNLGLNDEVAAGLAAKSGERFAYDSFRRFLDMFGNVVMDIPRSLFEEKLEHMKESKGLKNDTDLTASDLKELVGQYKEVYLSAKGEPFPSDPKKQLELAVLAVFNSWESPRAKKYRSINQITGLRGTAVNVQCMVFGNMGNTSGTGVLFTRNPNTGEKKLYGEFLVNAQGEDVVAGIRTPEDLDAMKNLMPQAYDELVENCNILESHYKEMQDIEFTVQENRLWMLQCRTGKRTGKSAVKIAVDMVNEGLVEPRSAIKMVEPGHLDQLLHPQFENPSAYKDQVIATGLPASPGAAVGQVVFTAEDAEAWHSQGKAAILVRAETSPEDVGGMHAAVGILTERGGMTSHAAVVARWWGKCCVSGCSGIRVNDAEKLVTIGSHVLREGEWLSLNGSTGEVILGKQPLSPPALSGDLGTFMAWVDDVRKLKVLANADTPDDALTARNNGAQGIGLCRTEHMFFASDERIKAVRQMIMAPTLELRQQALDRLLTYQRSDFEGIFRAMDGLPVTIRLLDHPSYEFLPEGNIEDIVSELCAETGANQEDALARIEKLSEVNPMLGFRGCRLGISYPELTEMQARAIFEAAIAMTNQGVQVFPEIMVPLVGTPQELGHQVTLIRQVAEKVFANVGKTIGYKVGTMIEIPRAALVADEIAEQAEFFSFGTNDLTQMTFGYSRDDVGKFIPVHLAQGILQHDPFEVLDQRGVGELVKFATERGRKARPNLKVGICGEHGGEPSSVAFFAKAGLDFVSCSPFRVPIARLAAAQVLV,40.33333,1.6056640797046802,s^(-1),wildtype,SABIO, +train_WT_idx002892,train,kcat,esmc,5,WT,2892,1.10.3.2,unknown prokaryotic organism,catechol,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MAYRFIKWFEELSKNDVPLVGGKGANLGEMTNAGIPVPPGFCVTAEAYKYFVENVKVSKEDVKRILGEKVNKGTISEVLAQAPDEPRPLQDWIMDIISKTDVDDSKMLQENTEAIRTLIKSLDMPSEIAEEIKQAYKELSQRFGQEEVYVAVRSSATAEDLPEASFAGQQETYLDVLGADDVIDKVKRCWASLWTARATFYRAKQGFDHSKVYLSAVVQKMVNSEKSGVMFTANPVTNNRNEIMINASWGLGEAVVSGAVTPDEYIVEKGTWKIKEKVIAKKEVMVIRNPETGRGTVMVKVAEYLGPEWVEKQVLTDEQIIEVAKMGQKIEDHYGWPQDIEWAYDKDDGKLYIVQSRPITTLKEEATAEEAEEVEEAEVILKGLGASPGIGAGRVVVIFDASEIDKVKEGDILVTTMTNPDMVPAMKRAAAIVTDEGGRTSHAAIVSRELGIPCVVGTKEATKKLKTGMYVTVDGTRGLVYKGIVKSLVKKKEEAKAEGGQVVVAGAPLVTGTMVKVNVSMPEVAERAAATGADGVGLLRAEHMILSIGQHPIKFIKEGKEEELVEKLAEGIEKVAAAFYPRPVWYRTLDAPTNEFREMPGGEDEPEERNPMLGWRGIRRGLDQPELLRAEFKAIKKVVEKGYNNIGVMLPLVSHPEQIREAKRIAREVGLEPHKDVAWGVMIEVPAAAIIIEDLIKEGIDFVSFGTNDLTQYTLAIDRDNERVAKLYDETHPAVLKLIKHVIKVCKRYGVETSICGQAGSDPKMARILVRLGIDSISANPDAVQLIRQVVAQEERKLMLEAARKQLFEEEEEEELF,1573.0,3.196728722623287,s^(-1),wildtype,SABIO, +train_WT_idx002894,train,kcat,esmc,5,WT,2894,1.10.3.2,Trametes hirsuta,guaiacol,O=P([O-])([O-])[O-],MAYRFIKWFEELSKNDVPLVGGKGANLGEMTNAGIPVPPGFCVTAEAYKYFVENVKVSKEDVKRILGEKVNKGTISEVLAQAPDEPRPLQDWIMDIISKTDVDDSKMLQENTEAIRTLIKSLDMPSEIAEEIKQAYKELSQRFGQEEVYVAVRSSATAEDLPEASFAGQQETYLDVLGADDVIDKVKRCWASLWTARATFYRAKQGFDHSKVYLSAVVQKMVNSEKSGVMFTANPVTNNRNEIMINASWGLGEAVVSGAVTPDEYIVEKGTWKIKEKVIAKKEVMVIRNPETGRGTVMVKVAEYLGPEWVEKQVLTDEQIIEVAKMGQKIEDHYGWPQDIEWAYDKDDGKLYIVQSRPITTLKEEATAEEAEEVEEAEVILKGLGASPGIGAGRVVVIFDASEIDKVKEGDILVTTMTNPDMVPAMKRAAAIVTDEGGRTSHAAIVSRELGIPCVVGTKEATKKLKTGMYVTVDGTRGLVYKGIVKSLVKKKEEAKAEGGQVVVAGAPLVTGTMVKVNVSMPEVAERAAATGADGVGLLRAEHMILSIGQHPIKFIKEGKEEELVEKLAEGIEKVAAAFYPRPVWYRTLDAPTNEFREMPGGEDEPEERNPMLGWRGIRRGLDQPELLRAEFKAIKKVVEKGYNNIGVMLPLVSHPEQIREAKRIAREVGLEPHKDVAWGVMIEVPAAAIIIEDLIKEGIDFVSFGTNDLTQYTLAIDRDNERVAKLYDETHPAVLKLIKHVIKVCKRYGVETSICGQAGSDPKMARILVRLGIDSISANPDAVQLIRQVVAQEERKLMLEAARKQLFEEEEEEELF,11.9,1.0755469613925308,s^(-1),wildtype,SABIO, +train_WT_idx002896,train,kcat,esmc,5,WT,2896,1.10.3.2,Klebsiella sp. 601,"2,6-dimethoxyphenol",O=S([O-])(O)=S,MAAPQLFRALVSAQWVAEALKSPRASQPLKLLDASWYLPKLGRDARREFEERHIPGAAFFDIDRCSDHTSPYDHMLPSATHFADYAGSLGVSAATHVVIYDGSDQGLYSAPRVWWMFRAFGHHSVSLLDGGFRYWLSQNLPISSGKSPSEPAEFCAQLDPSFIKTHEDILENLDARRFQVVDARAAGRFQGTQPEPRDGIEPGHIPGSVNIPFTEFLTSEGLEKSPEEIQRLFQEKKVDLSKPLVATCGSGVTACHVVLGAFLCGKPDVPVYDGSWVEWYMRAQPEHVISQGRGKTL,9.1666665,0.9622114312143368,s^(-1),wildtype,SABIO, +train_WT_idx002898,train,kcat,esmc,5,WT,2898,1.10.3.2,Streptomyces viridochromogenes,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",O=S([O-])(O)=S,MKRAFSSQLRSAYPASKSTHFGRVMASSGSEAKANYAPISTNEPVVSVDWLHSNLGDADIKVLDASWYMAHEQRNPIQEYQVAHIPGALFFDLNGIADRKTNLRHMLPSEEAFAAGCSALGIENNDGVVVYDGMGLFSAARVWWMFRVFGHDKVWVLDGGLPKWRASGYDVESSVSNDAILKASAATEAIEKIYQGQTISPITFQTKFRPHLVLALDQVKENIEDKTYQHIDARSKARFDGIAPEPWKGLPSGHIPGSKCVPFPLMFDSSQTLLPAEELKKQFEQEDISLDSPIAASCGTGVTACILALGLYRLGKTNVAIYDGSWTEWATAPNLPIVGSSS,0.08833333,-1.053875397171326,s^(-1),wildtype,SABIO, +train_WT_idx002899,train,kcat,esmc,5,WT,2899,1.10.3.2,Streptomyces viridochromogenes,"2,6-dimethoxyphenol",O=C([O-])C(=O)CS,MVHQVLYRALVSTKWLAESIRSGKVGPSLRVLDASWYSPGTRQARKEYQERHVPGASFFDIEECRDTTSPYEMMLPSEAHFGDYVGNLGISNDTHVVVYDGDDLGSFYAPRVWWMFRVFGHRTVSVLNGGFRNWLKEGHPVTSEPSRPEPAVFKATLNRSLLKTYEQVLENLQSKRFQLVDSRAQGRYLGTQPEPDAVGLDSGHIRGSVNVPFMNFLTEDGFEKSPEELRAIFQDKKVDLSQPLIATCRKGVTACHIALAAYLCGKPDVAVYDGSWSEWFRRAPPETRVSQGKSGKA,25.0,1.3979400086720377,s^(-1),wildtype,SABIO, +train_WT_idx002900,train,kcat,esmc,5,WT,2900,1.10.3.2,Streptomyces viridochromogenes,"2,6-dimethoxyphenol",OCCS,MAAPQLFRALVSAQWVAEALKSPRASQPLKLLDASWYLPKLGRDARREFEERHIPGAAFFDIDRCSDHTSPYDHMLPSATHFADYAGSLGVSAATHVVIYDGSDQGLYSAPRVWWMFRAFGHHSVSLLDGGFRYWLSQNLPISSGKSPSEPAEFCAQLDPSFIKTHEDILENLDARRFQVVDARAAGRFQGTQPEPRDGIEPGHIPGSVNIPFTEFLTSEGLEKSPEEIQRLFQEKKVDLSKPLVATCGSGVTACHVVLGAFLCGKPDVPVYDGSWVEWYMRAQPEHVISQGRGKTL,3833.333,3.58357654786921,s^(-1),wildtype,SABIO, +train_WT_idx002901,train,kcat,esmc,5,WT,2901,1.10.3.2,Streptomyces viridochromogenes,"2,6-dimethoxyphenol",O=C([O-])C(=O)CS,MAAPQLFRALVSAQWVAEALKSPRASQPLKLLDASWYLPKLGRDARREFEERHIPGAAFFDIDRCSDHTSPYDHMLPSATHFADYAGSLGVSAATHVVIYDGSDQGLYSAPRVWWMFRAFGHHSVSLLDGGFRYWLSQNLPISSGKSPSEPAEFCAQLDPSFIKTHEDILENLDARRFQVVDARAAGRFQGTQPEPRDGIEPGHIPGSVNIPFTEFLTSEGLEKSPEEIQRLFQEKKVDLSKPLVATCGSGVTACHVVLGAFLCGKPDVPVYDGSWVEWYMRAQPEHVISQGRGKTL,6666.667,3.8239087626590424,s^(-1),wildtype,BRENDA, +train_WT_idx002902,train,kcat,esmc,5,WT,2902,1.10.3.2,Streptomyces viridochromogenes,"2,6-dimethoxyphenol",O=C([O-])C(=O)CS,MASTLFSRTFLAASHRLITPSLPQKIFNPATFLSRSLHSQLGSASTAYKSTTWARRAMASTGVETKAGYSTSSVSTSEPVVSVDWLHANLREPDLKILDASWYMPDEQRNPIQEYQVAHIPRALFFDLDGISDRKTSLPHMLPTEEAFAAGCSALGIDNKDEVVVYDGKGIFSAARVWWMFRVFGHEKVWVLDGGLPRWRASGYDVESSASGDAILKASAASEAIEKIYQGQTVSPITFQTKFQPHLVWTLDQVKNNMEDPTYQHIDARSKARFDGTAPEPRKGIRSGHIPGSKCIPFPQMFDSCNTLLPAEELKKRFDQEDISLDKPIMASCGTGVTACILAMGLHRLGKTDVPIYDGSWTEWATQPDLPIESVESSS,54.0,1.7323937598229686,s^(-1),wildtype,BRENDA, +train_WT_idx002903,train,kcat,esmc,5,WT,2903,1.10.3.2,Corynebacterium glutamicum,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKFIIKLFPEITIKSQSVRLRFIKILTGNIRNVLKHYDETLAVVRHWDNIEVRAKDENQRLAIRDALTRIPGIHHILEVEDVPFTDMHDIFEKALVQYRDQLEGKTFCVRVKRRGKHDFSSIDVERYVGGGLNQHIESARVKLTNPDVTVHLEVEDDRLLLIKGRYEGIGGFPIGTQEDVLSLISGGFDSGVSSYMLMRRGCRVHYCFFNLGGAAHEIGVRQVAHYLWNRFGSSHRVRFVAINFEPVVGEILEKIDDGQMGVILKRMMVRAASKVAERYGVQALVTGEALGQVSSQTLTNLRLIDNVSDTLILRPLISYDKEHIINLARQIGTEDFARTMPEYCGVISKSPTVKAVKSKIEAEEEKFDFSILDKVVEEANNVDIREIAQQTEQEVVEVETVNGFGPNDVILDIRSIDEQEDKPLKVEGIDVVSLPFYKLSTKFGDLDQNKTWLLWCERGVMSRLQALYLREQGFNNVKVYRP,0.145,-0.8386319977650252,s^(-1),wildtype,SABIO, +train_WT_idx002904,train,kcat,esmc,5,WT,2904,1.10.3.2,unknown prokaryotic organism,cu2+,CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,MDGPAEPQIPGLWDTYEDDISEISQKLPGEYFRYKGVPFPVGLYSLESISLAENTQDVRDDDIFIITYPKSGTTWMIEIICLILKEGDPSWIRSVPIWERAPWCETIVGAFSLPDQYSPRLMSSHLPIQIFTKAFFSSKAKVIYMGRNPRDVVVSLYHYSKIAGQLKDPGTPDQFLRDFLKGEVQFGSWFDHIKGWLRMKGKDNFLFITYEELQQDLQGSVERICGFLGRPLGKEALGSVVAHSTFSAMKANTMSNYTLLPPSLLDHRRGAFLRKGVCGDWKNHFTVAQSEAFDRAYRKQMRGMPTFPWDEDPEEDGSPDPEPSPEPEPKPSLEPNTSLEREPRPNSSPSPSPGQASETPHPRPS,3.633333,0.560305203377429,s^(-1),wildtype,SABIO, +train_WT_idx002905,train,kcat,esmc,5,WT,2905,1.10.3.2,unknown prokaryotic organism,cu2+,CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,MNSELDYYEKFEEVHGILMYKDFVKYWDNVEAFQARPDDLVIATYPKSGTTWVSEIVYMIYKEGDVEKCKEDVIFNRIPFLECRKENLMNGVKQLDEMNSPRIVKTHLPPELLPASFWEKDCKIIYLCRNAKDVAVSFYYFFLMVAGHPNPGSFPEFVEKFMQGQVPYGSWYKHVKSWWEKGKSPRVLFLFYEDLKEDIRKEVIKLIHFLERKPSEELVDRIIHHTSFQEMKNNPSTNYTTLPDEIMNQKLSPFMRKGITGDWKNHFTVALNEKFDKHYEQQMKESTLKFRTEI,0.9166667,-0.03778854509687349,s^(-1),wildtype,SABIO, +train_WT_idx002906,train,kcat,esmc,5,WT,2906,1.10.3.2,unknown prokaryotic organism,cu2+,CC(C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)O,MSDDFLWFEGIAFPTMGFRSETLRKVRDEFVIRDEDVIILTYPKSGTNWLAEILCLMHSKGDAKWIQSVPIWERSPWVESEIGYTALSETESPRLFSSHLPIQLFPKSFFSSKAKVIYLMRNPRDVLVSGYFFWKNMKFIKKPKSWEEYFEWFCQGTVLYGSWFDHIHGWMPMREEKNFLLLSYEELKQDTGRTIEKICQFLGKTLEPEELNLILKNSSFQSMKENKMSNYSLLSVDYVVDKAQLLRKGVSGDWKNHFTVAQAEDFDKLFQEKMADLPRELFPWE,40.16667,1.603865828232259,s^(-1),wildtype,SABIO, +train_WT_idx002907,train,kcat,esmc,5,WT,2907,1.10.3.2,unknown prokaryotic organism,cu2+,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O,MEDIIKTLPQHTCSFLKHRFTLYKYKDAWNHQEFLEGRILSEQKFKAHPNDVFLASYPKSGTTWLKALAFAIITREKFDDSTSPLLTTMPHDCIPLLEKDLEKIQENQRNSLYTPISTHFHYKSLPESARTSNCKIVYIYRNMKDVIVSYYHFLRQIVKLSVEEAPFEEAFDEFCQGISSCGPYWEHIKGYWKASLEKPEIFLFLKYEDMKKDPVPSVKKLADFIGHPFTPKEEEAGVIEDIVKLCSFEKLSSLEVNKSGMHRPEEAHSIENRLYFRKGKDGDWKNYFTDEMTQKIDKLIDEKLGATGLVLK,1.43,0.15533603746506178,s^(-1),wildtype,SABIO, +train_WT_idx002908,train,kcat,esmc,5,WT,2908,1.10.3.2,Thermus thermophilus,syringaldazine,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,MEDIIKTLPQHTCSFLKHRFTLYKYKDAWNHQEFLEGRILSEQKFKAHPNDVFLASYPKSGTTWLKALAFAIITREKFDDSTSPLLTTMPHDCIPLLEKDLEKIQENQRNSLYTPISTHFHYKSLPESARTSNCKIVYIYRNMKDVIVSYYHFLRQIVKLSVEEAPFEEAFDEFCQGISSCGPYWEHIKGYWKASLEKPEIFLFLKYEDMKKDPVPSVKKLADFIGHPFTPKEEEAGVIEDIVKLCSFEKLSSLEVNKSGMHRPEEAHSIENRLYFRKGKDGDWKNYFTDEMTQKIDKLIDEKLGATGLVLK,0.53,-0.27572413039921095,s^(-1),wildtype,SABIO, +train_WT_idx002910,train,kcat,esmc,5,WT,2910,1.10.3.2,Thermus thermophilus,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O,MEDIIKTLPQHTCSFLKHRFTLYKYKDAWNHQEFLEGRILSEQKFKAHPNDVFLASYPKSGTTWLKALAFAIITREKFDDSTSPLLTTMPHDCIPLLEKDLEKIQENQRNSLYTPISTHFHYKSLPESARTSNCKIVYIYRNMKDVIVSYYHFLRQIVKLSVEEAPFEEAFDEFCQGISSCGPYWEHIKGYWKASLEKPEIFLFLKYEDMKKDPVPSVKKLADFIGHPFTPKEEEAGVIEDIVKLCSFEKLSSLEVNKSGMHRPEEAHSIENRLYFRKGKDGDWKNYFTDEMTQKIDKLIDEKLGATGLVLK,0.7,-0.15490195998574322,s^(-1),wildtype,SABIO, +train_WT_idx002911,train,kcat,esmc,5,WT,2911,1.10.3.2,Bacillus subtilis,"2,6-dimethoxyphenol",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O,MNSELDYYEKFEEVHGILMYKDFVKYWDNVEAFQARPDDLVIATYPKSGTTWVSEIVYMIYKEGDVEKCKEDVIFNRIPFLECRKENLMNGVKQLDEMNSPRIVKTHLPPELLPASFWEKDCKIIYLCRNAKDVAVSFYYFFLMVAGHPNPGSFPEFVEKFMQGQVPYGSWYKHVKSWWEKGKSPRVLFLFYEDLKEDIRKEVIKLIHFLERKPSEELVDRIIHHTSFQEMKNNPSTNYTTLPDEIMNQKLSPFMRKGITGDWKNHFTVALNEKFDKHYEQQMKESTLKFRTEI,0.02,-1.6989700043360187,s^(-1),wildtype,SABIO, +train_WT_idx002912,train,kcat,esmc,5,WT,2912,1.10.3.2,Thermobaculum terrenum,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O,METSMPEYYEVFGEFRGVLMDKRFTKYWEDVEMFLARPDDLVIATYPKSGTTWISEVVYMIYKEGDVEKCKEDAIFNRIPYLECRNEDLINGIKQLKEKESPRIVKTHLPPKLLPASFWEKNCKMIYLCRNAKDVAVSYYYFLLMITSYPNPKSFSEFVEKFMQGQVPYGSWYDHVKAWWEKSKNSRVLFMFYEDMKEDIRREVVKLIEFLERKPSAELVDRIIQHTSFQEMKNNPSTNYTMMPEEMMNQKVSPFMRKGIIGDWKNHFPEALRERFDEHYKQQMKDCTVKFRMEL,0.0235,-1.6289321377282637,s^(-1),wildtype,SABIO, +train_WT_idx002914,train,kcat,esmc,5,WT,2914,1.10.3.2,Trametes sp. C30,syringaldazine,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MTERIRNVALRSKVCPAETASELIKHGDVVGTSGFTGAGYPKEVPKALAQRMEAAHDRGEKYQISLITGASTGPQLDGELAKANGVYFRSPFNTDATMRNRINAGETEYFDNHLGQVAGRAVQGNYGKFNIALVEATAITEDGGIVPTSSVGNSQTFLNLAEKVIIEVNEWQNPMLEGIHDIWDGNVSGVPTRDIVPIVRADQRVGGPVLRVNPDKIAAIVRTNDRDRNAPFAAPDETAKAIAGYLLDFFGHEVKQNRLPPSLLPLQSGVGNVANAVLEGLKEGPFENLVGYSEVIQDGMLAMLDSGRMRIASASSFSLSPEAAEEINNRMDFFRSKIILRQQDVSNSPGIIRRLGCIAMNGMIEADIYGNVNSTRVMGSKMMNGIGGSGDFARSSYLSIFLSPSTAKGGKISAIVPMAAHVDHIMQDAQIFVTEQGLADLRGLSPVQRAREIISKCAHPDYRPMLQDYFDRALKNSFGKHTPHLLTEALSWHQRFIDTGTMLPS,75.2,1.8762178405916423,s^(-1),wildtype,SABIO, +train_WT_idx002915,train,kcat,esmc,5,WT,2915,1.10.3.2,Trametes sp. C30,guaiacol,CC(=O)[O-],MTERIRNVALRSKVCPAETASELIKHGDVVGTSGFTGAGYPKEVPKALAQRMEAAHDRGEKYQISLITGASTGPQLDGELAKANGVYFRSPFNTDATMRNRINAGETEYFDNHLGQVAGRAVQGNYGKFNIALVEATAITEDGGIVPTSSVGNSQTFLNLAEKVIIEVNEWQNPMLEGIHDIWDGNVSGVPTRDIVPIVRADQRVGGPVLRVNPDKIAAIVRTNDRDRNAPFAAPDETAKAIAGYLLDFFGHEVKQNRLPPSLLPLQSGVGNVANAVLEGLKEGPFENLVGYSEVIQDGMLAMLDSGRMRIASASSFSLSPEAAEEINNRMDFFRSKIILRQQDVSNSPGIIRRLGCIAMNGMIEADIYGNVNSTRVMGSKMMNGIGGSGDFARSSYLSIFLSPSTAKGGKISAIVPMAAHVDHIMQDAQIFVTEQGLADLRGLSPVQRAREIISKCAHPDYRPMLQDYFDRALKNSFGKHTPHLLTEALSWHQRFIDTGTMLPS,280.0,2.4471580313422194,s^(-1),wildtype,SABIO, +train_WT_idx002916,train,kcat,esmc,5,WT,2916,1.10.3.2,Trametes sp. C30,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",CCC(=O)[O-],MTERIRNVALRSKVCPAETASELIKHGDVVGTSGFTGAGYPKEVPKALAQRMEAAHDRGEKYQISLITGASTGPQLDGELAKANGVYFRSPFNTDATMRNRINAGETEYFDNHLGQVAGRAVQGNYGKFNIALVEATAITEDGGIVPTSSVGNSQTFLNLAEKVIIEVNEWQNPMLEGIHDIWDGNVSGVPTRDIVPIVRADQRVGGPVLRVNPDKIAAIVRTNDRDRNAPFAAPDETAKAIAGYLLDFFGHEVKQNRLPPSLLPLQSGVGNVANAVLEGLKEGPFENLVGYSEVIQDGMLAMLDSGRMRIASASSFSLSPEAAEEINNRMDFFRSKIILRQQDVSNSPGIIRRLGCIAMNGMIEADIYGNVNSTRVMGSKMMNGIGGSGDFARSSYLSIFLSPSTAKGGKISAIVPMAAHVDHIMQDAQIFVTEQGLADLRGLSPVQRAREIISKCAHPDYRPMLQDYFDRALKNSFGKHTPHLLTEALSWHQRFIDTGTMLPS,65.0,1.8129133566428557,s^(-1),wildtype,SABIO, +train_WT_idx002917,train,kcat,esmc,5,WT,2917,1.10.3.2,Meiothermus ruber,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",O=C([O-])C[C@H](O)C(=O)[O-],MTERIRNVALRSKVCPAETASELIKHGDVVGTSGFTGAGYPKEVPKALAQRMEAAHDRGEKYQISLITGASTGPQLDGELAKANGVYFRSPFNTDATMRNRINAGETEYFDNHLGQVAGRAVQGNYGKFNIALVEATAITEDGGIVPTSSVGNSQTFLNLAEKVIIEVNEWQNPMLEGIHDIWDGNVSGVPTRDIVPIVRADQRVGGPVLRVNPDKIAAIVRTNDRDRNAPFAAPDETAKAIAGYLLDFFGHEVKQNRLPPSLLPLQSGVGNVANAVLEGLKEGPFENLVGYSEVIQDGMLAMLDSGRMRIASASSFSLSPEAAEEINNRMDFFRSKIILRQQDVSNSPGIIRRLGCIAMNGMIEADIYGNVNSTRVMGSKMMNGIGGSGDFARSSYLSIFLSPSTAKGGKISAIVPMAAHVDHIMQDAQIFVTEQGLADLRGLSPVQRAREIISKCAHPDYRPMLQDYFDRALKNSFGKHTPHLLTEALSWHQRFIDTGTMLPS,0.8,-0.09691001300805639,s^(-1),wildtype,SABIO, +train_WT_idx002918,train,kcat,esmc,5,WT,2918,1.10.3.2,Meiothermus ruber,"2,6-dimethoxyphenol",O=C([O-])CCC(=O)CC(=O)[O-],MAELLTLREAVERFVNDGDTVALEGFTHLIPTAASHEIIRQGKKDLHLVRMTPDLVYDLLIGAGCARKLTFSWGGNPGVGSLHRLRDAVEKGWPNALEIDEHSHADLANSYVAGASGLPFAVLRAYAGSDLPKVNPNIKFINCPFTGEQLAAVPSVRPDVTVIHAQKADRKGNVLLWGILGVQKEAALAAKRCIVTVEEIVDDLNAPMNSCVLPTWALSAVCHVPGGSHPSYAHGYYERDNRFYQAWDPIARDRETFTAWIDEYIRGTKDFSEFQAKIAEGK,23.83333,1.377184726340927,s^(-1),wildtype,SABIO, +train_WT_idx002919,train,kcat,esmc,5,WT,2919,1.10.3.2,Klebsiella pneumoniae,syringaldazine,O=C([O-])CCC(=O)CC(=O)[O-],MSAYSTNEMMTVAAARRLKNGAVCFVGIGLPSKAANLARLTSSPDVVLIYESGPIGAKPTVLPLSIGDGELAETADTVVPTGEIFRYWLQGGRIDVGFLGAAQVDRFGNINTTVIGDYNKPKVRLPGAGGAPEIAGSAKEVLIILKQSHRTFVDKLAFITSVGHGEGGDHRKQLGLPGKGPVAIITDLCIMEPEAGSNEFIVTSLHPGVTREQVIENTGWAIRFAEQVKETAAPTEVELEALRALEARTAAAHGQQGGEE,23.83333,1.377184726340927,s^(-1),wildtype,SABIO, +train_WT_idx002920,train,kcat,esmc,5,WT,2920,1.10.3.2,Klebsiella pneumoniae,"2,6-dimethoxyphenol",CCCCCCCCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1,MQRPVELEVDGLVLRGMEH,340.0,2.5314789170422554,s^(-1),wildtype,SABIO, +train_WT_idx002921,train,kcat,esmc,5,WT,2921,1.10.3.2,Bacillus licheniformis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",CC(=O)Oc1ccc([N+](=O)[O-])cc1,MWLRAFILATLSASAAWGHPSSPPVVDTVHGKVLGKFVSLEGFAQPVAIFLGIPFAKPPLGPLRFTPPQPAEPWSFVKNATSYPPMCTQDPKAGQLLSELFTNRKENIPLKLSEDCLYLNIYTPADLTKKNRLPVMVWIHGGGLMVGAASTYDGLALAAHENVVVVTIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALRWVQDNIASFGGNPGSVTIFGESAGGESVSVLVLSPLAKNLFHRAISESGVALTSVLVKKGDVKPLAEQIAITAGCKTTTSAVMVHCLRQKTEEELLETTLKMKFLSLDLQGDPRESQPLLGTVIDGMLLLKTPEELQAERNFHTVPYMVGINKQEFGWLIPMQLMSYPLSEGQLDQKTAMSLLWKSYPLVCIAKELIPEATEKYLGGTDDTVKKKDLFLDLIADVMFGVPSVIVARNHRDAGAPTYMYEFQYRPSFSSDMKPKTVIGDHGDELFSVFGAPFLKEGASEEEIRLSKMVMKFWANFARNGNPNGEGLPHWPEYNQKEGYLQIGANTQAAQKLKDKEVAFWTNLFAKKAVEKPPQTEHIEL,17.0,1.2304489213782739,s^(-1),wildtype,SABIO, +train_WT_idx002922,train,kcat,esmc,5,WT,2922,1.10.3.2,Ochrobactrum sp. 531,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",CC(C)=CC1C(C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C,MWLRAFILATLSASAAWGHPSSPPVVDTVHGKVLGKFVSLEGFAQPVAIFLGIPFAKPPLGPLRFTPPQPAEPWSFVKNATSYPPMCTQDPKAGQLLSELFTNRKENIPLKLSEDCLYLNIYTPADLTKKNRLPVMVWIHGGGLMVGAASTYDGLALAAHENVVVVTIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALRWVQDNIASFGGNPGSVTIFGESAGGESVSVLVLSPLAKNLFHRAISESGVALTSVLVKKGDVKPLAEQIAITAGCKTTTSAVMVHCLRQKTEEELLETTLKMKFLSLDLQGDPRESQPLLGTVIDGMLLLKTPEELQAERNFHTVPYMVGINKQEFGWLIPMQLMSYPLSEGQLDQKTAMSLLWKSYPLVCIAKELIPEATEKYLGGTDDTVKKKDLFLDLIADVMFGVPSVIVARNHRDAGAPTYMYEFQYRPSFSSDMKPKTVIGDHGDELFSVFGAPFLKEGASEEEIRLSKMVMKFWANFARNGNPNGEGLPHWPEYNQKEGYLQIGANTQAAQKLKDKEVAFWTNLFAKKAVEKPPQTEHIEL,0.034,-1.4685210829577449,s^(-1),wildtype,SABIO, +train_WT_idx002923,train,kcat,esmc,5,WT,2923,1.10.3.2,Ochrobactrum sp. 531,syringaldazine,CC(C)=CC1C(C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C,MWLCALALASLAACTAWGHPSAPPVVDTVHGKVLGKFVSLEGFAQPVAVFLGVPFAKPPLGSLRFAPPQPAESWSHVKNTTSYPPMCSQDAVSGHMLSELFTNRKENIPLKFSEDCLYLNIYTPADLTKRGRLPVMVWIHGGGLMVGGASTYDGLALSAHENVVVVTIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALRWVQDNIANFGGDPGSVTIFGESAGGQSVSILLLSPLTKNLFHRAISESGVALLSSLFRKNTKSLAEKIAIEAGCKTTTSAVMVHCLRQKTEEELMEVTLKMKFMALDLVGDPKENTAFLTTVIDGVLLPKAPAEILAEKKYNMLPYMVGINQQEFGWIIPMQMLGYPLSEGKLDQKTATELLWKSYPIVNVSKELTPVATEKYLGGTDDPVKKKDLFLDMLADLLFGVPSVNVARHHRDAGAPTYMYEYRYRPSFSSDMRPKTVIGDHGDEIFSVLGAPFLKEGATEEEIKLSKMVMKYWANFARNGNPNGEGLPQWPAYDYKEGYLQIGATTQAAQKLKDKEVAFWTELWAKEAARPRETEHIEL,0.1096667,-0.9599252247653064,s^(-1),wildtype,SABIO, +train_WT_idx002924,train,kcat,esmc,5,WT,2924,1.10.3.2,Streptomyces sp. C1,l-dopa,COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1,MWLRAFILATLSASAAWGHPSSPPVVDTVHGKVLGKFVSLEGFAQPVAIFLGIPFAKPPLGPLRFTPPQPAEPWSFVKNATSYPPMCTQDPKAGQLLSELFTNRKENIPLKLSEDCLYLNIYTPADLTKKNRLPVMVWIHGGGLMVGAASTYDGLALAAHENVVVVTIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALRWVQDNIASFGGNPGSVTIFGESAGGESVSVLVLSPLAKNLFHRAISESGVALTSVLVKKGDVKPLAEQIAITAGCKTTTSAVMVHCLRQKTEEELLETTLKMKFLSLDLQGDPRESQPLLGTVIDGMLLLKTPEELQAERNFHTVPYMVGINKQEFGWLIPMQLMSYPLSEGQLDQKTAMSLLWKSYPLVCIAKELIPEATEKYLGGTDDTVKKKDLFLDLIADVMFGVPSVIVARNHRDAGAPTYMYEFQYRPSFSSDMKPKTVIGDHGDELFSVFGAPFLKEGASEEEIRLSKMVMKFWANFARNGNPNGEGLPHWPEYNQKEGYLQIGANTQAAQKLKDKEVAFWTNLFAKKAVEKPPQTEHIEL,0.003166667,-2.4993976037156083,s^(-1),wildtype,SABIO, +train_WT_idx002925,train,kcat,esmc,5,WT,2925,1.10.3.2,Streptomyces sp. C1,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",COC(=O)[C@@H](c1ccccc1)[C@@H]1CCCCN1,MWLRAFILATLSASAAWGHPSSPPVVDTVHGKVLGKFVSLEGFAQPVAIFLGIPFAKPPLGPLRFTPPQPAEPWSFVKNATSYPPMCTQDPKAGQLLSELFTNRKENIPLKLSEDCLYLNIYTPADLTKKNRLPVMVWIHGGGLMVGAASTYDGLALAAHENVVVVTIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALRWVQDNIASFGGNPGSVTIFGESAGGESVSVLVLSPLAKNLFHRAISESGVALTSVLVKKGDVKPLAEQIAITAGCKTTTSAVMVHCLRQKTEEELLETTLKMKFLSLDLQGDPRESQPLLGTVIDGMLLLKTPEELQAERNFHTVPYMVGINKQEFGWLIPMQLMSYPLSEGQLDQKTAMSLLWKSYPLVCIAKELIPEATEKYLGGTDDTVKKKDLFLDLIADVMFGVPSVIVARNHRDAGAPTYMYEFQYRPSFSSDMKPKTVIGDHGDELFSVFGAPFLKEGASEEEIRLSKMVMKFWANFARNGNPNGEGLPHWPEYNQKEGYLQIGANTQAAQKLKDKEVAFWTNLFAKKAVEKPPQTEHIEL,0.006,-2.2218487496163566,s^(-1),wildtype,SABIO, +train_WT_idx002926,train,kcat,esmc,5,WT,2926,1.10.3.2,Ochrobactrum sp.,"2,6-dimethoxyphenol",CC(=O)Oc1ccc([N+](=O)[O-])cc1,MNNIWWQTKGQGNVHLVLLHGWGLNAEVWRCIDEELSSHFTLHLVDLPGFGRSRGFGALSLADMAEAVLQQAPDKAIWLGWSLGGLVASQIALTHPERVQALVTVASSPCFSARDEWPGIKPDVLAGFQQQLSDDFQRTVERFLALQTMGTETARQDARALKKTVLALPMPEVDVLNGGLEILKTVDLRQPLQNVSMPFLRLYGYLDGLVPRKVVPMLDKLWPHSESYIFAKAAHAPFISHPAEFCHLLVALKQRV,18.5,1.2671717284030137,s^(-1),wildtype,SABIO, +train_WT_idx002927,train,kcat,esmc,5,WT,2927,1.10.3.2,Ochrobactrum sp.,cu2+,CCC(=O)Oc1ccc([N+](=O)[O-])cc1,MNNIWWQTKGQGNVHLVLLHGWGLNAEVWRCIDEELSSHFTLHLVDLPGFGRSRGFGALSLADMAEAVLQQAPDKAIWLGWSLGGLVASQIALTHPERVQALVTVASSPCFSARDEWPGIKPDVLAGFQQQLSDDFQRTVERFLALQTMGTETARQDARALKKTVLALPMPEVDVLNGGLEILKTVDLRQPLQNVSMPFLRLYGYLDGLVPRKVVPMLDKLWPHSESYIFAKAAHAPFISHPAEFCHLLVALKQRV,13.1,1.1172712956557642,s^(-1),wildtype,SABIO, +train_WT_idx002928,train,kcat,esmc,5,WT,2928,1.10.3.2,Escherichia coli,cu2+,CCCC(=O)Oc1ccc([N+](=O)[O-])cc1,MNNIWWQTKGQGNVHLVLLHGWGLNAEVWRCIDEELSSHFTLHLVDLPGFGRSRGFGALSLADMAEAVLQQAPDKAIWLGWSLGGLVASQIALTHPERVQALVTVASSPCFSARDEWPGIKPDVLAGFQQQLSDDFQRTVERFLALQTMGTETARQDARALKKTVLALPMPEVDVLNGGLEILKTVDLRQPLQNVSMPFLRLYGYLDGLVPRKVVPMLDKLWPHSESYIFAKAAHAPFISHPAEFCHLLVALKQRV,6.1,0.785329835010767,s^(-1),wildtype,SABIO, +train_WT_idx002931,train,kcat,esmc,5,WT,2931,1.10.3.2,Pseudomonas putida,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1,MWLLPLVLTSLASSATWAGQPASPPVVDTAQGRVLGKYVSLEGLAQPVAVFLGVPFAKPPLGSLRFAPPQPAEPWSFVKNTTSYPPMCCQDPVVEQMTSDLFTNGKERLTLEFSEDCLYLNIYTPADLTKRGRLPVMVWIHGGGLVLGGAPMYDGVVLAAHENVVVVAIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALHWVQENIANFGGDPGSVTIFGESAGGESVSVLVLSPLAKNLFHRAISESGVALTVALVRKDMKAAAKQIAVLAGCKTTTSAVFVHCLRQKSEDELLDLTLKMKFLTLDFHGDQRESHPFLPTVVDGVLLPKMPEEILAEKDFNTVPYIVGINKQEFGWLLPTMMGFPLSEGKLDQKTATSLLWKSYPIANIPEELTPVATDKYLGGTDDPVKKKDLFLDLMGDVVFGVPSVTVARQHRDAGAPTYMYEFQYRPSFSSDKKPKTVIGDHGDEIFSVFGFPLLKGDAPEEEVSLSKTVMKFWANFARSGNPNGEGLPHWPMYDQEEGYLQIGVNTQAAKRLKGEEVAFWNDLLSKEAAKKPPKIKHAEL,0.07833333,-1.1060534109285427,s^(-1),wildtype,SABIO, +train_WT_idx002932,train,kcat,esmc,5,WT,2932,1.10.3.2,Pseudomonas putida,"2,6-dimethoxyphenol",CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC,MWLRAFILATLSASAAWGHPSSPPVVDTVHGKVLGKFVSLEGFAQPVAIFLGIPFAKPPLGPLRFTPPQPAEPWSFVKNATSYPPMCTQDPKAGQLLSELFTNRKENIPLKLSEDCLYLNIYTPADLTKKNRLPVMVWIHGGGLMVGAASTYDGLALAAHENVVVVTIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALRWVQDNIASFGGNPGSVTIFGESAGGESVSVLVLSPLAKNLFHRAISESGVALTSVLVKKGDVKPLAEQIAITAGCKTTTSAVMVHCLRQKTEEELLETTLKMKFLSLDLQGDPRESQPLLGTVIDGMLLLKTPEELQAERNFHTVPYMVGINKQEFGWLIPMQLMSYPLSEGQLDQKTAMSLLWKSYPLVCIAKELIPEATEKYLGGTDDTVKKKDLFLDLIADVMFGVPSVIVARNHRDAGAPTYMYEFQYRPSFSSDMKPKTVIGDHGDELFSVFGAPFLKEGASEEEIRLSKMVMKFWANFARNGNPNGEGLPHWPEYNQKEGYLQIGANTQAAQKLKDKEVAFWTNLFAKKAVEKPPQTEHIEL,0.0005166667,-3.286789528530373,s^(-1),wildtype,SABIO, +train_WT_idx002934,train,kcat,esmc,5,WT,2934,1.10.3.2,Pseudomonas fluorescens,cu2+,CCCCCCC(=O)Oc1ccc2c(C)cc(=O)oc2c1,MSNDHLETTGSSDPNTNLLKYLPIVLNPDRTITRPIQIPSTAASPDPTSSSPVLTKDLALNPLHNTFVRLFLPRHALYNSAKLPLVVYFHGGGFILFSAASTIFHDFCCEMAVHAGVVIASVDYRLAPEHRLPAAYDDAMEALQWIKDSRDEWLTNFADFSNCFIMGESAGGNIAYHAGLRAAAVADELLPLKIKGLVLDEPGFGGSKRTGSELRLANDSRLPTFVLDLIWELSLPMGADRDHEYCNPTAESEPLYSFDKIRSLGWRVMVVGCHGDPMIDRQMELAERLEKKGVDVVAQFDVGGYHAVKLEDPEKAKQFFVILKKFVVDSCTTKL,2.0,0.3010299956639812,s^(-1),wildtype,SABIO, +train_WT_idx002935,train,kcat,esmc,5,WT,2935,1.10.3.2,Burkholderia cepacia,"2,6-dimethoxyphenol",CCCCCCCCCCCC(=O)Oc1ccc2c(C)cc(=O)oc2c1,MSNDHLETTGSSDPNTNLLKYLPIVLNPDRTITRPIQIPSTAASPDPTSSSPVLTKDLALNPLHNTFVRLFLPRHALYNSAKLPLVVYFHGGGFILFSAASTIFHDFCCEMAVHAGVVIASVDYRLAPEHRLPAAYDDAMEALQWIKDSRDEWLTNFADFSNCFIMGESAGGNIAYHAGLRAAAVADELLPLKIKGLVLDEPGFGGSKRTGSELRLANDSRLPTFVLDLIWELSLPMGADRDHEYCNPTAESEPLYSFDKIRSLGWRVMVVGCHGDPMIDRQMELAERLEKKGVDVVAQFDVGGYHAVKLEDPEKAKQFFVILKKFVVDSCTTKL,0.01,-2.0,s^(-1),wildtype,SABIO, +train_WT_idx002937,train,kcat,esmc,5,WT,2937,1.10.3.2,Rheinheimera sp.,catechol,CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC,MWLRAFILATLSASAAW,8.166667e-05,-4.087955152628825,s^(-1),wildtype,SABIO, +train_WT_idx002938,train,kcat,esmc,5,WT,2938,1.10.3.2,Geobacillus sp. JS12,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC,PLTPCPVQTPRLGKALIHCWTDPGQPLGEQQRVRRQRTETSEPTMRLHRLRARLSAVACGLLLLLVRGQGQDSASPIRTTHTGQVLGSLVHVKGANAGVQTFLGIPFAKPPLGPLRFAPPEPPESWSGVRDGTTHPAMCLQDLTAVESEFLSQFNMTFPSDSMSEDCLYLSIYTPAHSHEGSNLPVMVWIHGGALVFGMASLYDGSMLAALENVVVVIIQYRLGVLGFFSTGDKHATGNWGYLDQVAALRWVQQNIAHFGGNPDRVTIFGESAGGTSVSSLVVSPISQGLFHGAIMESGVALLPGLIASSADVISTVVANLSACDQVDSEALVGCLRGKSKEEILAINKPFKMIPGVVDGVFLPRHPQELLASADFQPVPSIVGVNNNEFGWLIPKVMRIYDTQKEMDREASQAALQKMLTLLMLPPTFGDLLREEYIGDNGDPQTLQAQFQEMMADSMFVIPALQVAHFQCSRAPVYFYEFQHQPSWLKNIRPPHMKADHVKFTEEEEQLSRKMMKYWANFARNGNPNGEGLPHWPLFDQEEQYLQLNLQPAVGRALKAHRLQFWKKALPQKIQELEEPEERHTEL,0.0002166667,-3.664207831262276,s^(-1),wildtype,SABIO, +train_WT_idx002939,train,kcat,esmc,5,WT,2939,1.10.3.2,Geobacillus sp. JS12,"2,6-dimethoxyphenol",CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC,MERAVRVESGVLVGVVCLLLACPATATGPEVAQPEVDTTLGRVRGRQVGVKGTDRLVNVFLGIPFAQPPLGPDRFSAPHPAQPWEGVRDASTAPPMCLQDVESMNSSRFVLNGKQQIFSVSEDCLVLNVYSPAEVPAGSGRPVMVWVHGGALITGAATSYDGSALAAYGDVVVVTVQYRLGVLGFFSTGDEHAPGNQGFLDVVAALRWVQENIAPFGGDLNCVTVFGGSAGGSIISGLVLSPVAAGLFHRAITQSGVITTPGIIDSHPWPLAQKIANTLACSSSSPAEMVQCLQQKEGEELVLSKKLKNTIYPLTVDGTVFPKSPKELLKEKPFHSVPFLMGVNNHEFSWLIPRGWGLLDTMEQMSREDMLAISTPVLTSLDVPPEMMPTVIDEYLGSNSDAQAKCQAFQEFMGDVFINVPTVSFSRYLRDSGSPVFFYEFQHRPSSFAKIKPAWVKADHGAEGAFVFGGPFLMDESSRLAFPEATEEEKQLSLTMMAQWTHFARTGDPNSKALPPWPQFNQAEQYLEINPVPRAGQKFREAWMQFWSETLPSKIQQWHQKQKNRKAQEDL,1.5e-05,-4.823908740944319,s^(-1),wildtype,SABIO, +train_WT_idx002940,train,kcat,esmc,5,WT,2940,1.10.3.2,Geobacillus sp. JS12,guaiacol,CCc1ccc(OC(O)=NN2CCCCC2)c2cc3c(nc12)-c1cc2c(c(=O)n1C3)COC(=O)[C@]2(O)CC,MERAVRVESGVLVGVVCLLLACPATATGPEVAQPEVDTTLGRVRGRQVGVKGTDRLVNVFLGIPFAQPPLGPDRFSAPHPAQPWEGVRDASTAPPMCLQDVESMNSSRFVLNGKQQIFSVSEDCLVLNVYSPAEVPAGSGRPVMVWVHGGALITGAATSYDGSALAAYGDVVVVTVQYRLGVLGFFSTGDEHAPGNQGFLDVVAALRWVQENIAPFGGDLNCVTVFGGSAGGSIISGLVLSPVAAGLFHRAITQSGVITTPGIIDSHPWPLAQKIANTLACSSSSPAEMVQCLQQKEGEELVLSKKLKNTIYPLTVDGTVFPKSPKELLKEKPFHSVPFLMGVNNHEFSWLIPRGWGLLDTMEQMSREDMLAISTPVLTSLDVPPEMMPTVIDEYLGSNSDAQAKCQAFQEFMGDVFINVPTVSFSRYLRDSGSPVFFYEFQHRPSSFAKIKPAWVKADHGAEGAFVFGGPFLMDESSRLAFPEATEEEKQLSLTMMAQWTHFARTGDPNSKALPPWPQFNQAEQYLEINPVPRAGQKFREAWMQFWSETLPSKIQQWHQKQKNRKAQEDL,4.333333e-06,-5.363177935820095,s^(-1),wildtype,SABIO, +train_WT_idx002941,train,kcat,esmc,5,WT,2941,1.10.3.2,alpha proteobacterium Q-1,i-,CCC(=O)OCC(COC(=O)CC)OC(=O)CC,MWLLPLVLTSLASSATWAGQPASPPVVDTAQGRVLGKYVSLEGLAQPVAVFLGVPFAKPPLGSLRFAPPQPAEPWSFVKNTTSYPPMCCQDPVVEQMTSDLFTNGKERLTLEFSEDCLYLNIYTPADLTKRGRLPVMVWIHGGGLVLGGAPMYDGVVLAAHENVVVVAIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALHWVQENIANFGGDPGSVTIFGESAGGESVSVLVLSPLAKNLFHRAISESGVALTVALVRKDMKAAAKQIAVLAGCKTTTSAVFVHCLRQKSEDELLDLTLKMKFLTLDFHGDQRESHPFLPTVVDGVLLPKMPEEILAEKDFNTVPYIVGINKQEFGWLLPTMMGFPLSEGKLDQKTATSLLWKSYPIANIPEELTPVATDKYLGGTDDPVKKKDLFLDLMGDVVFGVPSVTVARQHRDAGAPTYMYEFQYRPSFSSDKKPKTVIGDHGDEIFSVFGFPLLKGDAPEEEVSLSKTVMKFWANFARSGNPNGEGLPHWPMYDQEEGYLQIGVNTQAAKRLKGEEVAFWNDLLSKEAAKKPPKIKHAEL,50.0,1.6989700043360187,s^(-1),wildtype,SABIO, +train_WT_idx002942,train,kcat,esmc,5,WT,2942,1.10.3.2,alpha proteobacterium Q-1,i-,CCC(=O)OCC(COC(=O)CC)OC(=O)CC,MLHLVCLALLCHVARGLPTQASHNAQPVINLGYARYQGVRLEAGVDEFLGMRYASPPIGDLRFRAPQDPPANQTLQSATEYGPICIGLDEEESPGDISEDCLFINVFKPSTATSQSKLPVWLFIQGGGYAENSNANYNGTQVIQASDDVIVFVTFNYRVGALGFLASEKVRQNGDLNAGLLDQRKALRWVKQYIEQFGGDPDHIVIHGVSAGAGSVAYHLSAYGGKDEGLFIGAIVESSFWPTQRTVSEMEFQFERFVNDTGCSSARDSLECLREQDIATIQKGNTGSPFPGGSSSPLPDWYFLPVTDGSLVPDELYNAFDAGNFIKVPVLVGDDTDEGSNFAYNASSSADVSRFFKNNYPNLTSQQLNEINQVYPRGKLLPRHAAYFGASSAAYGDATFTCPGNHVASSAARYLPNSVWNYRVNIIDESNIAGGIGVPHTFELPAIFGAGSTGTLSSDSSYLTYNAAIIPVTMHYFISFVQTLNPNTYRYATAPEWNTWGNGQRLRLQTNDTAMEAVPESSLQDCAFWKSLTVPMEV,60.0,1.7781512503836436,s^(-1),wildtype,SABIO, +train_WT_idx002943,train,kcat,esmc,5,WT,2943,1.10.3.2,Acinetobacter baumannii,guaiacol,CCC(=O)OCC(COC(=O)CC)OC(=O)CC,MVLKQRANYLGFLIVFFTAFLVEAVPIKRQSNSTVDSLPPLIPSRTSAPSSSPSTTDPEAPAMSRNGPLPSDVETKYGMALNATSYPDSVVQAMSIDGGIRAATSQEINELTYYTTLSANSYCRTVIPGATWDCIHCDATEDLKIIKTWSTLIYDTNAMVARGDSEKTIYIVFRGSSSIRNWIADLTFVPVSYPPVSGTKVHKGFLDSYGEVQNELVATVLDQFKQYPSYKVAVTGHSLGGATALLCALDLYQREEGLSSSNLFLYTQGQPRVGDPAFANYVVSTGIPYRRTVNERDIVPHLPPAAFGFLHAGEEYWITDNSPETVQVCTSDLETSDCSNSIVPFTSVLDHLSYFGINTGLCT,200.0,2.3010299956639813,s^(-1),wildtype,SABIO, +train_WT_idx002944,train,kcat,esmc,5,WT,2944,1.10.3.2,Acinetobacter baumannii,"1,2,3-trihydroxybenzene",CCC(=O)OCC(COC(=O)CC)OC(=O)CC,MRSSLVLFFVSAWTALASPIRREVSQDLFNQFNLFAQYSAAAYCGKNNDAPAGTNITCTGNACPEVEKADATFLYSFEDSGVGDVTGFLALDNTNKLIVLSFRGSRSIENWIGNLNFDLKEINDICSGCRGHDGFTSSWRSVADTLRQKVEDAVREHPDYRVVFTGHSLGGALATVAGADLRGNGYDIDVFSYGAPRVGNRAFAEFLTVQTGGTLYRITHTNDIVPRLPPREFGYSHSSPEYWIKSGTLVPVTRNDIVKIEGIDATGGNNQPNIPDIPAHLWYFGLIGTCL,225.0,2.3521825181113627,s^(-1),wildtype,SABIO, +train_WT_idx002945,train,kcat,esmc,5,WT,2945,1.10.3.2,Streptomyces griseoflavus,cu2+,CCC(=O)OCC(COC(=O)CC)OC(=O)CC,AEVCYSHLGCFSDEKPWAGTSQRPIKSLPSDPKKINTRFLLYTNENQNSYQLITATDIATIKASNFNLNRKTRFIIHGFTDSGENSWLSDMCKNMFQVEKVNCICVDWKGGSKAQYSQASQNIRVVGAEVAYLVQVLSTSLNYAPENVHIIGHSLGAHTAGEAGKRLNGLVGRITGLDPAEPYFQDTPEEVRLDPSDAKFVDVIHTDISPILPSLGFGMSQKVGHMDFFPNGGKDMPGCKTGISCNHHRSIEYYHSSILNPEGFLGYPCASYDEFQESGCFPCPAKGCPKMGHFADQYPGKTNAVEQTFFLNTGASDNFTRWRYKVTVTLSGEKDPSGNINVALLGKNGNSAQYQVFKGTLKPDASYTNSIDVELNVGTIQKVTFLWKRSGISVSKPKMGASRITVQSGKDGTKYNFCSSDIVQENVEQTLSPC,750.0,2.8750612633917,s^(-1),wildtype,SABIO, +train_WT_idx002946,train,kcat,esmc,5,WT,2946,1.10.3.2,Streptomyces griseoflavus,"2,6-dimethoxyphenol",C=COC(=O)CC,MWLLPLVLTSLASSATWAGQPASPPVVDTAQGRVLGKYVSLEGLAQPVAVFLGVPFAKPPLGSLRFAPPQPAEPWSFVKNTTSYPPMCCQDPVVEQMTSDLFTNGKERLTLEFSEDCLYLNIYTPADLTKRGRLPVMVWIHGGGLVLGGAPMYDGVVLAAHENVVVVAIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALHWVQENIANFGGDPGSVTIFGESAGGESVSVLVLSPLAKNLFHRAISESGVALTVALVRKDMKAAAKQIAVLAGCKTTTSAVFVHCLRQKSEDELLDLTLKMKFLTLDFHGDQRESHPFLPTVVDGVLLPKMPEEILAEKDFNTVPYIVGINKQEFGWLLPTMMGFPLSEGKLDQKTATSLLWKSYPIANIPEELTPVATDKYLGGTDDPVKKKDLFLDLMGDVVFGVPSVTVARQHRDAGAPTYMYEFQYRPSFSSDKKPKTVIGDHGDEIFSVFGFPLLKGDAPEEEVSLSKTVMKFWANFARSGNPNGEGLPHWPMYDQEEGYLQIGVNTQAAKRLKGEEVAFWNDLLSKEAAKKPPKIKHAEL,295.0,2.469822015978163,s^(-1),wildtype,SABIO, +train_WT_idx002947,train,kcat,esmc,5,WT,2947,1.10.3.2,Stenotrophomonas maltophilia,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",C=COC(=O)CC,MPLDPVIQQVLDQLNRMPAPDYKHLSAQQFRSQQSLFPPVKKEPVAEVREFDMDLPGRTLKVRMYRPEGVEPPYPALVYYHGGGWVVGDLETHDPVCRVLAKDGRAVVFSVDYRLAPEHKFPAAVEDAYDALQWIAERAADFHLDPARIAVGGDSAGGNLAAVTSILAKERGGPALAFQLLIYPSTGYDPAHPPASIEENAEGYLLTGGMMLWFRDQYLNSLEELTHPWFSPVLYPDLSGLPPAYIATAQYDPLRDVGKLYAEALNKAGVKVEIENFEDLIHGFAQFYSLSPGATKALVRIAEKLRDALA,980.0,2.991226075692495,s^(-1),wildtype,SABIO, +train_WT_idx002948,train,kcat,esmc,5,WT,2948,1.10.3.2,Stenotrophomonas maltophilia,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",C=COC(=O)CC,MLDMPIDPVYYQLAEYFDSLPKFDQFSSAREYREAINRIYEERNRQLSQHERVERVEDRTIKGRNGDIRVRVYQQKPDSPVLVYYHGGGFVICSIESHDALCRRIARLSNSTVVSVDYRLAPEHKFPAAVYDCYDATKWVAENAEELRIDPSKIFVGGDSAGGNLAAAVSIMARDSGEDFIKHQILIYPVVNFVAPTPSLLEFGEGLWILDQKIMSWFSEQYFSREEDKFNPLASVIFADLENLPPALIITAEYDPLRDEGEVFGQMLRRAGVEASIVRYRGVLHGFINYYPVLKAARDAINQIAALLVFD,200.0,2.3010299956639813,s^(-1),wildtype,SABIO, +train_WT_idx002949,train,kcat,esmc,5,WT,2949,1.10.3.2,Stenotrophomonas maltophilia,"2,6-dimethoxyphenol",C=COC(=O)CC,MVLKQRANYLGFLIVFFTAFLVEAVPIKRQSNSTVDSLPPLIPSRTSAPSSSPSTTDPEAPAMSRNGPLPSDVETKYGMALNATSYPDSVVQAMSIDGGIRAATSQEINELTYYTTLSANSYCRTVIPGATWDCIHCDATEDLKIIKTWSTLIYDTNAMVARGDSEKTIYIVFRGSSSIRNWIADLTFVPVSYPPVSGTKVHKGFLDSYGEVQNELVATVLDQFKQYPSYKVAVTGHSLGGATALLCALDLYQREEGLSSSNLFLYTQGQPRVGDPAFANYVVSTGIPYRRTVNERDIVPHLPPAAFGFLHAGEEYWITDNSPETVQVCTSDLETSDCSNSIVPFTSVLDHLSYFGINTGLCT,3675.0,3.565257343420214,s^(-1),wildtype,SABIO, +train_WT_idx002950,train,kcat,esmc,5,WT,2950,1.10.3.2,Geobacillus sp. WSUCF1,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",C=COC(=O)CCC,MWLLPLVLTSLASSATWAGQPASPPVVDTAQGRVLGKYVSLEGLAQPVAVFLGVPFAKPPLGSLRFAPPQPAEPWSFVKNTTSYPPMCCQDPVVEQMTSDLFTNGKERLTLEFSEDCLYLNIYTPADLTKRGRLPVMVWIHGGGLVLGGAPMYDGVVLAAHENVVVVAIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALHWVQENIANFGGDPGSVTIFGESAGGESVSVLVLSPLAKNLFHRAISESGVALTVALVRKDMKAAAKQIAVLAGCKTTTSAVFVHCLRQKSEDELLDLTLKMKFLTLDFHGDQRESHPFLPTVVDGVLLPKMPEEILAEKDFNTVPYIVGINKQEFGWLLPTMMGFPLSEGKLDQKTATSLLWKSYPIANIPEELTPVATDKYLGGTDDPVKKKDLFLDLMGDVVFGVPSVTVARQHRDAGAPTYMYEFQYRPSFSSDKKPKTVIGDHGDEIFSVFGFPLLKGDAPEEEVSLSKTVMKFWANFARSGNPNGEGLPHWPMYDQEEGYLQIGVNTQAAKRLKGEEVAFWNDLLSKEAAKKPPKIKHAEL,460.0,2.6627578316815743,s^(-1),wildtype,SABIO, +train_WT_idx002951,train,kcat,esmc,5,WT,2951,1.10.3.2,Klebsiella sp. 601,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",C=COC(=O)CCC,MLHLVCLALLCHVARGLPTQASHNAQPVINLGYARYQGVRLEAGVDEFLGMRYASPPIGDLRFRAPQDPPANQTLQSATEYGPICIGLDEEESPGDISEDCLFINVFKPSTATSQSKLPVWLFIQGGGYAENSNANYNGTQVIQASDDVIVFVTFNYRVGALGFLASEKVRQNGDLNAGLLDQRKALRWVKQYIEQFGGDPDHIVIHGVSAGAGSVAYHLSAYGGKDEGLFIGAIVESSFWPTQRTVSEMEFQFERFVNDTGCSSARDSLECLREQDIATIQKGNTGSPFPGGSSSPLPDWYFLPVTDGSLVPDELYNAFDAGNFIKVPVLVGDDTDEGSNFAYNASSSADVSRFFKNNYPNLTSQQLNEINQVYPRGKLLPRHAAYFGASSAAYGDATFTCPGNHVASSAARYLPNSVWNYRVNIIDESNIAGGIGVPHTFELPAIFGAGSTGTLSSDSSYLTYNAAIIPVTMHYFISFVQTLNPNTYRYATAPEWNTWGNGQRLRLQTNDTAMEAVPESSLQDCAFWKSLTVPMEV,25.0,1.3979400086720377,s^(-1),wildtype,SABIO, +train_WT_idx002952,train,kcat,esmc,5,WT,2952,1.10.3.2,Klebsiella sp. 601,syringaldazine,C=COC(=O)CCCCCCCCCCC,MLPLWTLSLLLGAVAGKEVCYERLGCFSDDSPWSGITERPLHILPWSPKDVNTRFLLYTNENPNNFQEVAADSSSISGSNFKTNRKTRFIIHGFIDKGEENWLANVCKNLFKVESVNCICVDWKGGSRTGYTQASQNIRIVGAEVAYFVEFLQSAFGYSPSNVHVIGHSLGAHAAGEAGRRTNGTIGRITGLDPAEPCFQGTPELVRLDPSDAKFVDVIHTDGAPIVPNLGFGMSQVVGHLDFFPNGGVEMPGCKKNILSQIVDIDGIWEGTRDFAACNHLRSYKYYTDSIVNPDGFAGFPCASYNVFTANKCFPCPSGGCPQMGHYADRYPGKTNDVGQKFYLDTGDASNFARWRYKVSVTLSGKKVTGHILVSLFGNKGNSKQYEIFKGTLKPDSTHSNEFDSDVDVGDLQMVKFIWYNNVINPTLPRVGASKIIVETNVGKQFNFCSPETVREEVLLTLTPC,375.0,2.574031267727719,s^(-1),wildtype,SABIO, +train_WT_idx002953,train,kcat,esmc,5,WT,2953,1.10.3.2,Aquifex aeolicus,syringaldazine,C=COC(=O)CCCCCCCCCCC,MRSSLVLFFVSAWTALASPIRREVSQDLFNQFNLFAQYSAAAYCGKNNDAPAGTNITCTGNACPEVEKADATFLYSFEDSGVGDVTGFLALDNTNKLIVLSFRGSRSIENWIGNLNFDLKEINDICSGCRGHDGFTSSWRSVADTLRQKVEDAVREHPDYRVVFTGHSLGGALATVAGADLRGNGYDIDVFSYGAPRVGNRAFAEFLTVQTGGTLYRITHTNDIVPRLPPREFGYSHSSPEYWIKSGTLVPVTRNDIVKIEGIDATGGNNQPNIPDIPAHLWYFGLIGTCL,12000.0,4.079181246047625,s^(-1),wildtype,SABIO, +train_WT_idx002954,train,kcat,esmc,5,WT,2954,1.10.3.2,Staphylococcus haemolyticus,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",C=COC(=O)CCCCCCCCCCC,MAKKDEHLRKPEWLKIKLNTNENYTGLKKLMRENNLHTVCEEAKCPNIHECWAVRRTATFMILGSVCTRACRFCAVKTGLPTELDLQEPERVADSVALMNLKHAVITAVARDDQKDGGAGIFAETVRAIRRKSPFTTIEVLPSDMGGNYDNLKTLMDTRPDILNHNIETVRRLTPRVRARATYDRSLEFLRRAKEMQPDIPTKSSIMIGLGETKEEIIEVMDDLLANNVDIMAIGQYLQPTKKHLKVQKYYHPDEFAELKEIAMQKGFSHCEAGPLVRSSYHADEQVNEASKKRQAQA,145.0,2.161368002234975,s^(-1),wildtype,SABIO, +train_WT_idx002955,train,kcat,esmc,5,WT,2955,1.10.3.2,Pleurotus nebrodensis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",CCCC(=O)Oc1ccc([N+](=O)[O-])cc1,MRSSLVLFFVSAWTALASPIRREVSQDLFNQFNLFAQYSAAAYCGKNNDAPAGTNITCTGNACPEVEKADATFLYSFEDSGVGDVTGFLALDNTNKLIVLSFRGSRSIENWIGNLNFDLKEINDICSGCRGHDGFTSSWRSVADTLRQKVEDAVREHPDYRVVFTGHSLGGALATVAGADLRGNGYDIDVFSYGAPRVGNRAFAEFLTVQTGGTLYRITHTNDIVPRLPPREFGYSHSSPEYWIKSGTLVPVTRNDIVKIEGIDATGGNNQPNIPDIPAHLWYFGLIGTCL,580.0,2.7634279935629373,s^(-1),wildtype,SABIO, +train_WT_idx002957,train,kcat,esmc,5,WT,2957,1.10.3.2,Pleurotus nebrodensis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",CC(=O)Oc1ccc([N+](=O)[O-])cc1,MSEEVSKNLSETLFVKHKQAKETSALTQYMPTSQSLLDEIKEKNGFSWYRNLRRLQWVWQGVDPIEQEQVLARIASSKHSRTDEQWLDTVMGYHSGNWAYEWTRLGMEHQKRAGEMTNEAASEALFSASLCYSIAGYPHLKSDNLAIQAQVLANSAYLEAAKKSKYIIKQLEIPFEKGKITAHLHLTNTDKPHPVVIVSAGLDSLQTDMWRLFRDHLAKHDIAMLTVDMPSVGYSSKYPLTEDYSRLHQAVLNELFSIPYVDHHRVGLIGFRFGGNAMVRLSFLEQEKIKACVILGAPIHDIFASPQKLQQMPKMYLDVLASRLGKSVVDIYSLSGQMAAWSLKVQGFLSSRKTKVPILAMSLEGDPVSPYSDNQMVAFFSTYGKAKKISSKTITQGYEQSLDLAIKWLEDELLR,0.67,-0.17392519729917355,s^(-1),wildtype,SABIO, +train_WT_idx002958,train,kcat,esmc,5,WT,2958,1.10.3.2,Bacillus altitudinis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",CCCC(=O)Oc1ccc([N+](=O)[O-])cc1,MIRMALKPLVAACLLASLSTAPQAAPSPYSTLVVFGDSLSDAGQFPDPAGPAGSTSRFTNRVGPTYQNGSGEIFGPTAPMLLGNQLGIAPGDLAASTSPVNAQQGIADGNNWAVGGYRTDQIYDSITAANGSLIERDNTLLRSRDGYLVDRARQGLGADPNALYYITGGGNDFLQGRILNDVQAQQAAGRLVDSVQALQQAGARYIVVWLLPDLGLTPATFGGPLQPFASQLSGTFNAELTAQLSQAGANVIPLNIPLLLKEGMANPASFGLAADQNLIGTCFSGNGCTMNPTYGINGSTPDPSKLLFNDSVHPTITGQRLIADYTYSLLSAPWELTLLPEMAHGTLRAYQDELRSQWQADWENWQNVGQWRGFVGGGGQRLDFDSQDSAASGDGNGYNLTLGGSYRIDEAWRAGVAAGFYRQKLEAGAKDSDYRMNSYMASAFVQYQENRWWADAALTGGYLDYDDLKRKFALGGGERSEKGDTNGHLWAFSARLGYDIAQQADSPWHLSPFVSADYARVEVDGYSEKGASATALDYDDQKRSSKRLGAGLQGKYAFGSDTQLFAEYAHEREYEDDTQDLTMSLNSLPGNRFTLEGYTPQDHLNRVSLGFSQKLAPELSLRGGYNWRKGEDDTQQSVSLALSLDF,247.0,2.392696953259666,s^(-1),wildtype,SABIO, +train_WT_idx002959,train,kcat,esmc,5,WT,2959,1.10.3.2,Streptomyces californicus,guaiacol,CCCC(=O)Oc1ccc([N+](=O)[O-])cc1,MRKAPLLRFTLASLALACSQALAGPSPYSTLIVFGDSLADAGQFPDLVGGTPGARFTNRDADGNFAPVSPMILGGRLGVAPGDLNPSTSVGIQPDGNNWAVGGYTTQQILDSITTTSETVIPPGNPNAGLVLRERPGYLANGLRADPNALYYLTGGGNDFLQGLVNSPADAVAAGARLAASAQALQQGGARYIMVWLLPDLGQTPNFSGTPQQNPLSLLSAAFNQSLISQLGQIDAQIIPLNIPLLLSEALASPSQFGLASDQNLVGTCYSGDSCVENPVYGINGTTPDPTKLLFNDSVHPTIAGQQLIADYAYSILAAPWELTLLPEMAHASLRAHQDELRNQWQTPWQAVGQWQAFVASGAQDLDFDGQHSAASGDGRGYNLTVGGSYRLNDAWRLGLAGGANRQKLEAGEQDSDYKLNSYMASAFAQYRQDRWWADAALTAGHLDYSDLKRTFALGVNDRSEKGDTDGEAWAMSGRLGYNLAADTSNWQLAPFISADYARVKVDGYDEKSGRSTALGFDDQERTSRRLGVGLLGSVQVLPSTRLFAEVAQEHEFEDDEQDVTMHLTSLPANDFTLTGYTPHSDLTRASLGVSHELVAGVHLRGNYNWRKSDELTQQGISVGVSVDF,218.0,2.338456493604605,s^(-1),wildtype,SABIO, +train_WT_idx002960,train,kcat,esmc,5,WT,2960,1.10.3.2,Salmonella typhimurium,cu2+,O=C(OCc1ccccc1)C1OC(O)[C@@H](O)C(O)[C@@H]1O,MKSTVASALLVLAGTAVQAQSGPWQQCGGIGWQGPFTCVSGHTCQVLNDWYHQCVPGGGPSPPPTSPPPTTPPPTSPPPTSPPPTSPPPTSPPPTSPPPTSPPPTSPPPTSPPPTSPPPTSPPPSSGSCPSTPGGLGSGNQRLPDPFTFHNGNTVTSAADFQCRQREVSSLIQQYELGQFPAPPQSVTSSYSGNTLSITVSDQGRSISFSVSISGGSGSKSPAIIAYGAPSIPVPNGVATIRFNNDDIAAQQSGSSRGQGKFYNLYGSGHSAGAMTAWAWGVARIIDALEKTPAAGIDPTRVGVTGCSRNGKGAMVAGALEPRIALTIPQESGSGGSACWRISNWQGQQGQNVQTPAQIITENVWLGPVFNNHANNVNALPFDHHQLAGLIAPRALYVIENSDMEWLGWTATYGCMAAARTQWEALGALDNFGFSQVGGNQHCSFNSGKQSAELNAFINKFLLQSGGGTTSILRTERNHGSFNLAEWTPWNVPNLR,0.79,-0.10237290870955856,s^(-1),wildtype,SABIO, +train_WT_idx002963,train,kcat,esmc,5,WT,2963,1.10.3.2,unknown prokaryotic organism,"2,6-dimethoxyphenol",CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1,MESQVRGGTRWKRFAVVMVPSVAATAAIGVALAQGALAASFSVSGQSFKVTAQELNGTGFSQYGAIDQGYTLSGEKTAHPVAVSVFDTARIQKMCQSVVTPNIPLLGSVSLTLTAGDSADPEKQVNAKNLYIDVEDLGADAEFTNIDIGVAGKDISQGPGMKAGEVQKKQANPYGFAQQAEKAKLTDVKQTAWATTAGTFKLPGLKMKLQTGTHECY,23.5,1.3710678622717363,s^(-1),wildtype,SABIO, +train_WT_idx002964,train,kcat,esmc,5,WT,2964,1.10.3.2,Bacteroides thetaiotaomicron,syringaldazine,CCCCCCCCCCCCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1,MESQVRGGTRWKRFAVVMVPSVAATAAIGVALAQGALAASFSVSGQSFKVTAQELNGTGFSQYGAIDQGYTLSGEKTAHPVAVSVFDTARIQKMCQSVVTPNIPLLGSVSLTLTAGDSADPEKQVNAKNLYIDVEDLGADAEFTNIDIGVAGKDISQGPGMKAGEVQKKQANPYGFAQQAEKAKLTDVKQTAWATTAGTFKLPGLKMKLQTGTHECY,2.9,0.4623979978989561,s^(-1),wildtype,SABIO, +train_WT_idx002965,train,kcat,esmc,5,WT,2965,1.10.3.2,Bacillus subtilis,cu2+,CCCCCCCCCCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1,MESQVRGGTRWKRFAVVMVPSVAATAAIGVALAQGALAASFSVSGQSFKVTAQELNGTGFSQYGAIDQGYTLSGEKTAHPVAVSVFDTARIQKMCQSVVTPNIPLLGSVSLTLTAGDSADPEKQVNAKNLYIDVEDLGADAEFTNIDIGVAGKDISQGPGMKAGEVQKKQANPYGFAQQAEKAKLTDVKQTAWATTAGTFKLPGLKMKLQTGTHECY,4.5,0.6532125137753437,s^(-1),wildtype,SABIO, +train_WT_idx002967,train,kcat,esmc,5,WT,2967,1.10.3.2,Bacillus subtilis,syringaldazine,O=C(O)Cc1ccccc1,MAKLIALTLLGMGLALFRNHQSSYQTRLNALREVQPVELPNCNLVKGIETGSEDLEILPNGLAFISSGLKYPGIKSFNPNSPGKILLMDLNEEDPTVLELGITGSKFDVSSFNPHGISTFTDEDNAMYLLVVNHPDAKSTVELFKFQEEEKSLLHLKTIRHKLLPNLNDIVAVGPEHFYGTNDHYFLDPYLQSWEMYLGLAWSYVVYYSPSEVRVVAEGFDFANGINISPDGKYVYIAELLAHKIHVYEKHANWTLTPLKSLDFNTLVDNISVDPETGDLWVGCHPNGMKIFFYDSENPPASEVLRIQNILTEEPKVTQVYAENGTVLQGSTVASVYKGKLLIGTVFHKALYCEL,854.0,2.931457870689005,s^(-1),wildtype,SABIO, +train_WT_idx002968,train,kcat,esmc,5,WT,2968,1.10.3.2,unknown prokaryotic organism,cu2+,O=C1CCCCO1,MAKLIALTLLGMGLALFRNHQSSYQTRLNALREVQPVELPNCNLVKGIETGSEDLEILPNGLAFISSGLKYPGIKSFNPNSPGKILLMDLNEEDPTVLELGITGSKFDVSSFNPHGISTFTDEDNAMYLLVVNHPDAKSTVELFKFQEEEKSLLHLKTIRHKLLPNLNDIVAVGPEHFYGTNDHYFLDPYLQSWEMYLGLAWSYVVYYSPSEVRVVAEGFDFANGINISPDGKYVYIAELLAHKIHVYEKHANWTLTPLKSLDFNTLVDNISVDPETGDLWVGCHPNGMKIFFYDSENPPASEVLRIQNILTEEPKVTQVYAENGTVLQGSTVASVYKGKLLIGTVFHKALYCEL,421.0,2.6242820958356683,s^(-1),wildtype,SABIO, +train_WT_idx002969,train,kcat,esmc,5,WT,2969,1.10.3.2,unknown prokaryotic organism,catechol,CCCCCC1CCC(=O)O1,MAKLIALTLLGMGLALFRNHQSSYQTRLNALREVQPVELPNCNLVKGIETGSEDLEILPNGLAFISSGLKYPGIKSFNPNSPGKILLMDLNEEDPTVLELGITGSKFDVSSFNPHGISTFTDEDNAMYLLVVNHPDAKSTVELFKFQEEEKSLLHLKTIRHKLLPNLNDIVAVGPEHFYGTNDHYFLDPYLQSWEMYLGLAWSYVVYYSPSEVRVVAEGFDFANGINISPDGKYVYIAELLAHKIHVYEKHANWTLTPLKSLDFNTLVDNISVDPETGDLWVGCHPNGMKIFFYDSENPPASEVLRIQNILTEEPKVTQVYAENGTVLQGSTVASVYKGKLLIGTVFHKALYCEL,31.0,1.4913616938342726,s^(-1),wildtype,SABIO, +train_WT_idx002970,train,kcat,esmc,5,WT,2970,1.10.3.2,unknown prokaryotic organism,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",CCC1CCC(=O)O1,MAKLIALTLLGMGLALFRNHQSSYQTRLNALREVQPVELPNCNLVKGIETGSEDLEILPNGLAFISSGLKYPGIKSFNPNSPGKILLMDLNEEDPTVLELGITGSKFDVSSFNPHGISTFTDEDNAMYLLVVNHPDAKSTVELFKFQEEEKSLLHLKTIRHKLLPNLNDIVAVGPEHFYGTNDHYFLDPYLQSWEMYLGLAWSYVVYYSPSEVRVVAEGFDFANGINISPDGKYVYIAELLAHKIHVYEKHANWTLTPLKSLDFNTLVDNISVDPETGDLWVGCHPNGMKIFFYDSENPPASEVLRIQNILTEEPKVTQVYAENGTVLQGSTVASVYKGKLLIGTVFHKALYCEL,44.0,1.6434526764861874,s^(-1),wildtype,SABIO, +train_WT_idx002972,train,kcat,esmc,5,WT,2972,1.10.3.2,unknown prokaryotic organism,cu2+,CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC,MVSFISISQGVSLCLLVSSMMLGSSAVPVSGKSGSSNTAVSASDNAALPPLISSRCAPPSNKGSKSDLQAEPYNMQKNTEWYESHGGNLTSIGKRDDNLVGGMTLDLPSDAPPISLSSSTNSASDGGKVVAATTAQIQEFTKYAGIAATAYCRSVVPGNKWDCVQCQKWVPDGKIITTFTSLLSDTNGYVLRSDKQKTIYLVFRGTNSFRSAITDIVFNFSDYKPVKGAKVHAGFLSSYEQVVNDYFPVVQEQLTAHPTYKVIVTGHSLGGAQALLAGMDLYQREPRLSPKNLSIFTVGGPRVGNPTFAYYVESTGIPFQRTVHKRDIVPHVPPQSFGFLHPGVESWIKSGTSNVQICTSEIETKDCSNSIVPFTSILDHLSYFDINEGSCL,5162.0,3.71281800020785,s^(-1),wildtype,SABIO, +train_WT_idx002974,train,kcat,esmc,5,WT,2974,1.10.3.2,unknown prokaryotic organism,syringaldazine,CC(=O)Oc1ccc([N+](=O)[O-])cc1,MAKEILVAYGVDIDAVAGWLGSYGGEDSPDDISRGLFAGEVGIPRLLKLFKKYHLPATWFSPGHSIETFSEQMKMIVDAGHEVGAHGYSHENPIAMTAKQEEDVLLKSVELIKDLTGKAPTGYVAPWWEFSNITNELLLKHGFKYDHSLMHNDFTPYYVRVGDSWSKIDYSLEAKDWMKPLIRGVETDLVEIPANWYLDDLPPMMFIKKSPNSFGFVSPHDIGQMWIDQFDWVYREMDYAVFSMTIHPDVSARPQVLLMHEKIIEHINKHEGVRWVTFNEIADDFLKRNPRKK,20.15,1.3042750504771283,s^(-1),wildtype,SABIO, +train_WT_idx002975,train,kcat,esmc,5,WT,2975,1.10.5.1,Homo sapiens,menadione,CC(=O)Oc1ccc([N+](=O)[O-])cc1,MKEGKHFVLVHGACHGGWSWYKLKPLLEAAGHKVTALDLAASGTDLRKIEELRTLYDYTLPLMELMESLSADEKVILVGHSLGGMNLGLAMEKYPQKIYAAVFLAAFMPDSVHNSSFVLEQYNERTPAENWLDTQFLPYGSPEEPLTSMFFGPKFLAHKLYQLCSPEDLALASSLVRPSSLFMEDLSKAKYFTDERFGSVKRVYIVCTEDKGIPEEFQRWQIDNIGVTEAIEIKGADHMAMLCEPQKLCASLLEIAHKYN,0.25,-0.6020599913279624,s^(-1),wildtype,SABIO, +train_WT_idx002976,train,kcat,esmc,5,WT,2976,1.10.5.1,Homo sapiens,menadione,CC(=O)SCC[N+](C)(C)C,MRPPQCLLHTPSLASPLLLLLLWLLGGGVGAEGREDAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPGGTGGNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLSDTPEALINAGDFHGLQVLVGVVKDEGSYFLVYGAPGFSKDNESLISRAEFLAGVRVGVPQVSDLAAEAVVLHYTDWLHPEDPARLREALSDVVGDHNVVCPVAQLAGRLAAQGARVYAYVFEHRASTLSWPLWMGVPHGYEIEFIFGIPLDPSRNYTAEEKIFAQRLMRYWANFARTGDPNEPRDPKAPQWPPYTAGAQQYVSLDLRPLEVRRGLRAQACAFWNRFLPKLLSATDTLDEAERQWKAEFHRWSSYMVHWKNQFDHYSKQDRCSDL,6166.667,3.7900504971587283,s^(-1),wildtype,SABIO, +train_WT_idx002978,train,kcat,esmc,5,WT,2978,1.10.5.1,Homo sapiens,"5-(aziridin-1-yl)-2,4-dinitrobenzamide",CCCSC(C)=O,MRPPQCLLHTPSLASPLLLLLLWLLGGGVGAEGREDAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPGGTGGNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLSDTPEALINAGDFHGLQVLVGVVKDEGSYFLVYGAPGFSKDNESLISRAEFLAGVRVGVPQVSDLAAEAVVLHYTDWLHPEDPARLREALSDVVGDHNVVCPVAQLAGRLAAQGARVYAYVFEHRASTLSWPLWMGVPHGYEIEFIFGIPLDPSRNYTAEEKIFAQRLMRYWANFARTGDPNEPRDPKAPQWPPYTAGAQQYVSLDLRPLEVRRGLRAQACAFWNRFLPKLLSATDTLDEAERQWKAEFHRWSSYMVHWKNQFDHYSKQDRCSDL,183.3333,2.263241355811941,s^(-1),wildtype,SABIO, +train_WT_idx002979,train,kcat,esmc,5,WT,2979,1.10.5.1,Homo sapiens,"1-(beta-d-ribofuranosyl)-1,4-dihydronicotinamide",CC[N+](C)(CC)CCCn1c2cc(=N)ccc-2c2ccc([NH3+])cc2c1-c1ccccc1,MRPPQCLLHTPSLASPLLLLLLWLLGGGVGAEGREDAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPGGTGGNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLSDTPEALINAGDFHGLQVLVGVVKDEGSYFLVYGAPGFSKDNESLISRAEFLAGVRVGVPQVSDLAAEAVVLHYTDWLHPEDPARLREALSDVVGDHNVVCPVAQLAGRLAAQGARVYAYVFEHRASTLSWPLWMGVPHGYEIEFIFGIPLDPSRNYTAEEKIFAQRLMRYWANFARTGDPNEPRDPKAPQWPPYTAGAQQYVSLDLRPLEVRRGLRAQACAFWNRFLPKLLSATDTLDEAERQWKAEFHRWSSYMVHWKNQFDHYSKQDRCSDL,866.6667,2.937852109954789,s^(-1),wildtype,SABIO, +train_WT_idx002980,train,kcat,esmc,5,WT,2980,1.11.1.1,Enterococcus faecalis,h2o2,CCC(=O)SCC[N+](C)(C)C,MRPPQCLLHTPSLASPLLLLLLWLLGGGVGAEGREDAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPGGTGGNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLSDTPEALINAGDFHGLQVLVGVVKDEGSYFLVYGAPGFSKDNESLISRAEFLAGVRVGVPQVSDLAAEAVVLHYTDWLHPEDPARLREALSDVVGDHNVVCPVAQLAGRLAAQGARVYAYVFEHRASTLSWPLWMGVPHGYEIEFIFGIPLDPSRNYTAEEKIFAQRLMRYWANFARTGDPNEPRDPKAPQWPPYTAGAQQYVSLDLRPLEVRRGLRAQACAFWNRFLPKLLSATDTLDEAERQWKAEFHRWSSYMVHWKNQFDHYSKQDRCSDL,1335.1935,3.1255442094403607,s^(-1),wildtype,SABIO, +train_WT_idx002981,train,kcat,esmc,5,WT,2981,1.11.1.1,Enterococcus faecalis,h2o2,CC(=O)SCC[N+](C)(C)C,MRPPWYPLHTPSLAFPLLFLLLSLLGGGARAEGREDPQLLVRVRGGQLRGIRLKAPGGPVSAFLGIPFAEPPVGSRRFMPPEPKRPWSGVLDATTFQNVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPASPTPVLIWIYGGGFYSGAASLDVYDGRFLAQVEGAVLVSMNYRVGTFGFLALPGSREAPGNVGLLDQRLALQWVQENIAAFGGDPMSVTLFGESAGAASVGMHILSLPSRSLFHRAVLQSGTPNGPWATVSAGEARRRATLLARLVGCPPGGAGGNDTELIACLRTRPAQDLVDHEWHVLPQESIFRFSFVPVVDGDFLSDTPEALINTGDFQDLQVLVGVVKDEGSYFLVYGVPGFSKDNESLISRAQFLAGVRIGVPQASDLAAEAVVLHYTDWLHPEDPTHLRDAMSAVVGDHNVVCPVAQLAGRLAAQGARVYAYIFEHRASTLTWPLWMGVPHGYEIEFIFGLPLDPSLNYTTEERIFAQRLMKYWTNFARTGDPNDPRDSKSPQWPPYTTAAQQYVSLNLKPLEVRRGLRAQTCAFWNRFLPKLLSATDTLDEAERQWKAEFHRWSSYMVHWKNQFDHYSKQERCSDL,2333.333,3.367976723252521,s^(-1),wildtype,SABIO, +train_WT_idx002982,train,kcat,esmc,5,WT,2982,1.11.1.1,Enterococcus faecalis,h2o2,COC(=O)/C=C/c1ccc(O)c(OC)c1,MMLTSAILLLTLGVQLSHADDSSRENFSNRCDQLAKEIHIPNVTVNFVEYVANGTNVTLADNPPSCGQSNQVVLADLCRVAMEVTTSNQSQITLEAWFPENYTGRFLSTGNGGLAGCIQYVDMAYASSMGFATVGANGGHNGTSGESFYHNPDIVEDLSWRSVHTGVVVGKELTKKFYHEGFHKSYYLGCSTGGRQGFKAVQEFVHDFDGVVAGCPAFNFVNLNSWSGHFYPITGNSSADTFLTTAQWTLVQQSVMEQCDSLDGAVDGVIEAIDQCHPVFEQLICRPGQNASECLTGKQVNTAQLVLSPIYGTKGEFLYPRMQPGVENVDMYITYNGDPFAYSTDWYKYVVFSDPNWDPATLNAQDYEIALAQNPSNIQTFEGDLSAFRDAGAKVLTYHGTADPIITGETSKVYYRHVAETMNAAPEELDEFYRYFRIGGMSHCGGGTGATAIGNVLSAQWSNDPDANVLMAMVRWVEEGVAPEYIRGASLGSGPGAKVEYTRRHCKYPTRNVYVGPGNWTDENAWKCIL,9.65,0.9845273133437926,s^(-1),wildtype,SABIO, +train_WT_idx002983,train,kcat,esmc,5,WT,2983,1.11.1.1,Enterococcus faecalis,h2o2,CCCC(=O)Oc1ccc([N+](=O)[O-])cc1,MPPHAARPGPAQNRRGRAMAVITPRRERSSLLSRALRFTAAAATALVTAVSLAAPAHAANPYERGPNPTDALLEARSGPFSVSEERASRFGADGFGGGTIYYPRENNTYGAVAISPGYTGTQASVAWLGERIASHGFVVITIDTNTTLDQPDSRARQLNAALDYMINDASSAVRSRIDSSRLAVMGHSMGGGGTLRLASQRPDLKAAIPLTPWHLNKNWSSVRVPTLIIGADLDTIAPVLTHARPFYNSLPTSISKAYLELDGATHFAPNIPNKIIGKYSVAWLKRFVDNDTRYTQFLCPGPRDGLFGEVEEYRSTCPF,330.5,2.519171463821659,s^(-1),wildtype,SABIO, +train_WT_idx002984,train,kcat,esmc,5,WT,2984,1.11.1.1,Enterococcus faecalis,nadh,CCCC(=O)Oc1ccc([N+](=O)[O-])cc1,MAVMTPRRERSSLLSRALQVTAAAATALVTAVSLAAPAHAANPYERGPNPTDALLEASSGPFSVSEENVSRLSASGFGGGTIYYPRENNTYGAVAISPGYTGTEASIAWLGERIASHGFVVITIDTITTLDQPDSRAEQLNAALNHMINRASSTVRSRIDSSRLAVMGHSMGGGGTLRLASQRPDLKAAIPLTPWHLNKNWSSVTVPTLIIGADLDTIAPVATHAKPFYNSLPSSISKAYLELDGATHFAPNIPNKIIGKYSVAWLKRFVDNDTRYTQFLCPGPRDGLFGEVEEYRSTCPF,141.95,2.152135396861876,s^(-1),wildtype,SABIO, +train_WT_idx002985,train,kcat,esmc,5,WT,2985,1.11.1.1,Enterococcus faecalis,nadh,CC(=O)Oc1ccc([N+](=O)[O-])cc1,MSVTTPRRETSLLSRALRATAAAATAVVATVALAAPAQAANPYERGPNPTESMLEARSGPFSVSEERASRFGADGFGGGTIYYPRENNTYGAIAISPGYTGTQSSIAWLGERIASHGFVVIAIDTNTTLDQPDSRARQLNAALDYMLTDASSAVRNRIDASRLAVMGHSMGGGGTLRLASQRPDLKAAIPLTPWHLNKSWRDITVPTLIIGAEYDTIASVTLHSKPFYNSIPSPTDKAYLELDGASHFAPNITNKTIGMYSVAWLKRFVDEDTRYTQFLCPGPRTGLLSDVEEYRSTCPF,2.06,0.31386722036915343,s^(-1),wildtype,SABIO, +train_WT_idx002986,train,kcat,esmc,5,WT,2986,1.11.1.1,Enterococcus faecalis,nadh,CC(=O)Oc1ccc([N+](=O)[O-])cc1,MANPYERGPNPTDALLEASSGPFSVSEENVSRLSASGFGGGTIYYPRENNTYGAVAISPGYTGTEASIAWLGERIASHGFVVITIDTITTLDQPDSRAEQLNAALNHMINRASSTVRSRIDSSRLAVMGHSMGGGGTLRLASQRPDLKAAIPLTPWHLNKNWSSVTVPTLIIGADLDTIAPVATHAKPFYNSLPSSISKAYLELDGATHFAPNIPNKIIGKYSVAWLKRFVDNDTRYTQFLCPGPRDGLFGEVEEYRSTCPF,323.95,2.5104779842813456,s^(-1),wildtype,SABIO, +train_WT_idx002987,train,kcat,esmc,5,WT,2987,1.11.1.1,Enterococcus faecalis,nadh,CCCC(=O)Oc1ccc([N+](=O)[O-])cc1,MANPYERGPNPTDALLEARSGPFSVSEERASRFGADGFGGGTIYYPRENNTYGAVAISPGYTGTQASVAWLGERIASHGFVVITIDTNTTLDQPDSRARQLNAALDYMINDASSAVRSRIDSSRLAVMGHSMGGGGTLRLASQRPDLKAAIPLTPWHLNKNWSSVRVPTLIIGADLDTIAPVLTHARPFYNSLPTSISKAYLELDGATHFAPNIPNKIIGKYSVAWLKRFVDNDTRYTQFLCPGPRDGLFGEVEEYRSTCPF,10.65,1.0273496077747566,s^(-1),wildtype,SABIO, +train_WT_idx002988,train,kcat,esmc,5,WT,2988,1.11.1.1,Enterococcus faecalis,nadh,CCC(=O)SCC[N+](C)(C)C,MHSKVTIICIRFLFWFLLLCMLIGKSHTEDDIIIATKNGKVRGMNLTVFGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKWSDIWNATKYANSCCQNIDQSFPGFHGSEMWNPNTDLSEDCLYLNVWIPAPKPKNATVLIWIYGGGFQTGTSSLHVYDGKFLARVERVIVVSMNYRVGALGFLALPGNPEAPGNMGLFDQQLALQWVQKNIAAFGGNPKSVTLFGESAGAASVSLHLLSPGSHSLFTRAILQSGSFNAPWAVTSLYEARNRTLNLAKLTGCSRENETEIIKCLRNKDPQEILLNEAFVVPYGTPLSVNFGPTVDGDFLTDMPDILLELGQFKKTQILVGVNKDEGTAFLVYGAPGFSKDNNSIITRKEFQEGLKIFFPGVSEFGKESILFHYTDWVDDQRPENYREALGDVVGDYNFICPALEFTKKFSEWGNNAFFYYFEHRSSKLPWPEWMGVMHGYEIEFVFGLPLERRDNYTKAEEILSRSIVKRWANFAKYGNPNETQNNSTSWPVFKSTEQKYLTLNTESTRIMTKLRAQQCRFWTSFFPKVLEMTGNIDEAEWEWKAGFHRWNNYMMDWKNQFNDYTSKKESCVGL,859.9834999999999,2.9344901187695043,s^(-1),wildtype,SABIO, +train_WT_idx002989,train,kcat,esmc,5,WT,2989,1.11.1.1,Enterococcus faecalis,nadh,CCCC(=O)SCC[N+](C)(C)C,MHSKVTIICIRFLFWFLLLCMLIGKSHTEDDIIIATKNGKVRGMNLTVFGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKWSDIWNATKYANSCCQNIDQSFPGFHGSEMWNPNTDLSEDCLYLNVWIPAPKPKNATVLIWIYGGGFQTGTSSLHVYDGKFLARVERVIVVSMNYRVGALGFLALPGNPEAPGNMGLFDQQLALQWVQKNIAAFGGNPKSVTLFGESAGAASVSLHLLSPGSHSLFTRAILQSGSFNAPWAVTSLYEARNRTLNLAKLTGCSRENETEIIKCLRNKDPQEILLNEAFVVPYGTPLSVNFGPTVDGDFLTDMPDILLELGQFKKTQILVGVNKDEGTAFLVYGAPGFSKDNNSIITRKEFQEGLKIFFPGVSEFGKESILFHYTDWVDDQRPENYREALGDVVGDYNFICPALEFTKKFSEWGNNAFFYYFEHRSSKLPWPEWMGVMHGYEIEFVFGLPLERRDNYTKAEEILSRSIVKRWANFAKYGNPNETQNNSTSWPVFKSTEQKYLTLNTESTRIMTKLRAQQCRFWTSFFPKVLEMTGNIDEAEWEWKAGFHRWNNYMMDWKNQFNDYTSKKESCVGL,258.33335,2.4121804758056458,s^(-1),wildtype,SABIO, +train_WT_idx002990,train,kcat,esmc,5,WT,2990,1.11.1.1,Enterococcus faecalis,"2-methyl-5-hydroxy-1,4-naphthoquinone",CCCC(=O)CC(O)=N[C@H]1CCOC1=O,MTVKKLYFVPAGRCMLDHSSVNSTLTPGELLDLPVWCYLLETEEGPILVDTGMPESAVNNEGLFNGTFVEGQVLPKMTEEDRIVNILKRVGYEPEDLLYIISSHLHFDHAGGNGAFINTPIIVQRAEYEAAQHSEEYLKECILPNLNYKIIEGDYEVVPGVQLLHTPGHTPGHQSLLIETEKSGPVLLTIDASYTKENFENEVPFAGFDSELALSSIKRLKEVVMKEKPIVFFGHDIEQERGCKVFPEYI,22.68,1.355643050220869,s^(-1),wildtype,SABIO, +train_WT_idx002991,train,kcat,esmc,5,WT,2991,1.11.1.1,Enterococcus faecalis,"1,4-naphthoquinone",CCCCCC(O)=N[C@H]1CCOC1=O,MTVKKLYFVPAGRCMLDHSSVNSTLTPGELLDLPVWCYLLETEEGPILVDTGMPESAVNNEGLFNGTFVEGQVLPKMTEEDRIVNILKRVGYEPEDLLYIISSHLHFDHAGGNGAFINTPIIVQRAEYEAAQHSEEYLKECILPNLNYKIIEGDYEVVPGVQLLHTPGHTPGHQSLLIETEKSGPVLLTIDASYTKENFENEVPFAGFDSELALSSIKRLKEVVMKEKPIVFFGHDIEQERGCKVFPEYI,35.67,1.5523031093383541,s^(-1),wildtype,SABIO, +train_WT_idx002992,train,kcat,esmc,5,WT,2992,1.11.1.1,Enterococcus faecalis,"2,5-dimethyl-1,4-benzoquinone",CC(O)CC(O)=N[C@H]1CCOC1=O,MTVKKLYFVPAGRCMLDHSSVNSTLTPGELLDLPVWCYLLETEEGPILVDTGMPESAVNNEGLFNGTFVEGQVLPKMTEEDRIVNILKRVGYEPEDLLYIISSHLHFDHAGGNGAFINTPIIVQRAEYEAAQHSEEYLKECILPNLNYKIIEGDYEVVPGVQLLHTPGHTPGHQSLLIETEKSGPVLLTIDASYTKENFENEVPFAGFDSELALSSIKRLKEVVMKEKPIVFFGHDIEQERGCKVFPEYI,29.3,1.4668676203541096,s^(-1),wildtype,SABIO, +train_WT_idx002993,train,kcat,esmc,5,WT,2993,1.11.1.1,Enterococcus faecalis,"2,3-dichloro-1,4-naphthoquinone",CCCCCCCC(O)=N[C@H]1CCOC1=O,MTVKKLYFVPAGRCMLDHSSVNSTLTPGELLDLPVWCYLLETEEGPILVDTGMPESAVNNEGLFNGTFVEGQVLPKMTEEDRIVNILKRVGYEPEDLLYIISSHLHFDHAGGNGAFINTPIIVQRAEYEAAQHSEEYLKECILPNLNYKIIEGDYEVVPGVQLLHTPGHTPGHQSLLIETEKSGPVLLTIDASYTKENFENEVPFAGFDSELALSSIKRLKEVVMKEKPIVFFGHDIEQERGCKVFPEYI,27.53,1.4398062113933303,s^(-1),wildtype,SABIO, +train_WT_idx002994,train,kcat,esmc,5,WT,2994,1.11.1.1,Enterococcus faecalis,hexacyanoferrate(iii),CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)OCc1cccc(Oc2ccccc2)c1,MTVTDIILIHGALNRGACYDAVVPLLEARGYRVHAPDLTGHTPGDGGHLSVVDMEHYTRPVADILARAEGQSILLGHSLGGASISWLAQHHPDKVAGLIYLTAVLTAPGITPETFVLPGEPNRGTPHALDLIQPVDEGRGLQADFSRLERLREVFMGDYPGEGMPPAEQFIQTQSTVPFGTPNPMEGRALEIPRLYIEALDDVVIPIAVQRQMQKEFPGPVAVVSLPASHAPYYSMPERLAEAIADFADAPAEYRQTATKAGPDRPAGADGGRADRADLP,3.03,0.481442628502305,s^(-1),wildtype,SABIO, +train_WT_idx002995,train,kcat,esmc,5,WT,2995,1.11.1.1,Enterococcus faecalis,"2-hydroxy-1,4-naphthoquinone",CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C,MTVTDIILIHGALNRGACYDAVVPLLEARGYRVHAPDLTGHTPGDGGHLSVVDMEHYTRPVADILARAEGQSILLGHSLGGASISWLAQHHPDKVAGLIYLTAVLTAPGITPETFVLPGEPNRGTPHALDLIQPVDEGRGLQADFSRLERLREVFMGDYPGEGMPPAEQFIQTQSTVPFGTPNPMEGRALEIPRLYIEALDDVVIPIAVQRQMQKEFPGPVAVVSLPASHAPYYSMPERLAEAIADFADAPAEYRQTATKAGPDRPAGADGGRADRADLP,2.61,0.41664050733828095,s^(-1),wildtype,SABIO, +train_WT_idx002996,train,kcat,esmc,5,WT,2996,1.11.1.10,Curvularia inaequalis,br-,CC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1,MTVTDIILIHGALNRGACYDAVVPLLEARGYRVHAPDLTGHTPGDGGHLSVVDMEHYTRPVADILARAEGQSILLGHSLGGASISWLAQHHPDKVAGLIYLTAVLTAPGITPETFVLPGEPNRGTPHALDLIQPVDEGRGLQADFSRLERLREVFMGDYPGEGMPPAEQFIQTQSTVPFGTPNPMEGRALEIPRLYIEALDDVVIPIAVQRQMQKEFPGPVAVVSLPASHAPYYSMPERLAEAIADFADAPAEYRQTATKAGPDRPAGADGGRADRADLP,2.53,0.40312052117581787,s^(-1),wildtype,SABIO, +train_WT_idx002997,train,kcat,esmc,5,WT,2997,1.11.1.10,Curvularia inaequalis,h2o2,Cc1c(COC(=O)[C@@H]2[C@H](/C=C(\Cl)C(F)(F)F)C2(C)C)cccc1-c1ccccc1,MTVTDIILIHGALNRGACYDAVVPLLEARGYRVHAPDLTGHTPGDGGHLSVVDMEHYTRPVADILARAEGQSILLGHSLGGASISWLAQHHPDKVAGLIYLTAVLTAPGITPETFVLPGEPNRGTPHALDLIQPVDEGRGLQADFSRLERLREVFMGDYPGEGMPPAEQFIQTQSTVPFGTPNPMEGRALEIPRLYIEALDDVVIPIAVQRQMQKEFPGPVAVVSLPASHAPYYSMPERLAEAIADFADAPAEYRQTATKAGPDRPAGADGGRADRADLP,0.44,-0.3565473235138126,s^(-1),wildtype,SABIO, +train_WT_idx002998,train,kcat,esmc,5,WT,2998,1.11.1.13,Phanerochaete chrysosporium,mn2+,CC(=O)Oc1ccc([N+](=O)[O-])cc1,MTVTDIILIHGALNRGACYDAVVPLLEARGYRVHAPDLTGHTPGDGGHLSVVDMEHYTRPVADILARAEGQSILLGHSLGGASISWLAQHHPDKVAGLIYLTAVLTAPGITPETFVLPGEPNRGTPHALDLIQPVDEGRGLQADFSRLERLREVFMGDYPGEGMPPAEQFIQTQSTVPFGTPNPMEGRALEIPRLYIEALDDVVIPIAVQRQMQKEFPGPVAVVSLPASHAPYYSMPERLAEAIADFADAPAEYRQTATKAGPDRPAGADGGRADRADLP,183.0,2.2624510897304293,s^(-1),wildtype,SABIO, +train_WT_idx002999,train,kcat,esmc,5,WT,2999,1.11.1.16,Pleurotus eryngii,h2o2,[Zn+2],MVTLIVATTADPASINPAAALLAMPGWTAGPILPPDIKSFSNKQTRVIQHDRSIVKEDDLDLRWEEATGEVVDEVIFLSRHTAVSNRPALTVHPIGVLHLKDGESPPQGGKPGWAALPSTRIGPWFRLLKKMAEAHGLVPEFEITLEATHHGPITNKPTMFLEIGSTEEYWKRQDAAQVMALLMWEGLGLGGSEEVGKWKSETGKRKVLLGIGGGHYAPRHMDIALKDDIWVGHLLSGYSLPMEDPTQTKTTPGENYIGGNWRQSIKAAFEATKASFPGGEILAHLDHKSFKGWQKKAITEFLAEESINVGKPNDFT,300.0,2.4771212547196626,s^(-1),wildtype,SABIO, +train_WT_idx003000,train,kcat,esmc,5,WT,3000,1.11.1.16,Pleurotus eryngii,h2o2,N[C@@H](CCC(O)=N[C@@H](CSC=O)C(O)=NCC(=O)O)C(=O)O,MELIEKHVSFGGWQNMYRHYSQSLKCEMNVGVYLPPKAANEKLPVLYWLSGLTCNEQNFITKSGMQRYAAEHNIIVVAPDTSPRGSHVADADRYDLGQGAGFYLNATQAPWNEHYKMYDYIRNELPDLVMHHFPATAKKSISGHSMGGLGALVLALRNPDEYVSVSAFSPIVSPSQVPWGQQAFAAYLAENKDAWLDYDPVSLISQGQRVAEIMVDQGLSDDFYAEQLRTPNLEKICQEMNIKTLIRYHEGYDHSYYFVSSFIGEHIAYHANKLNMR,28.5,1.4548448600085102,s^(-1),wildtype,SABIO, +train_WT_idx003002,train,kcat,esmc,5,WT,3002,1.11.1.16,Pleurotus eryngii,h2o2,C[C@@H](O)C(=O)SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O,MEMLEEHRCFEGWQQRWRHDSSTLNCPMTFSIFLPPPRDHTPPPVLYWLSGLTCNDENFTTKAGAQRVAAELGIVLVMPDTSPRGEKVANDDGYDLGQGAGFYLNATQPPWATHYRMYDYLRDELPALVQSQFNVSDRCAISGHSMGGHGALIMALKNPGKYTSVSAFAPIVNPCSVPWGIKAFSSYLGEDKNAWLEWDSCALMYASNAQDAIPTLIDQGDNDQFLADQLQPAVLAEAARQKAWPMTLRIQPGYDHSYYFIASFIEDHLRFHAQYLLK,1.02,0.00860017176191757,s^(-1),wildtype,SABIO, +train_WT_idx003003,train,kcat,esmc,5,WT,3003,1.11.1.16,Pleurotus eryngii,"2,6-dimethoxyphenol",N[C@@H](CCC(O)=N[C@@H](CSC=O)C(O)=NCC(=O)O)C(=O)O,MEMLEEHRCFEGWQQRWRHDSSTLNCPMTFSIFLPPPRDHTPPPVLYWLSGLTCNDENFTTKAGAQRVAAELGIVLVMPDTSPRGEKVANDDGYDLGQGAGFYLNATQPPWATHYRMYDYLRDELPALVQSQFNVSDRCAISGHSMGGHGALIMALKNPGKYTSVSAFAPIVNPCSVPWGIKAFSSYLGEDKNAWLEWDSCALMYASNAQDAIPTLIDQGDNDQFLADQLQPAVLAEAARQKAWPMTLRIQPGYDHSYYFIASFIEDHLRFHAQYLLK,6.51,0.8135809885681919,s^(-1),wildtype,SABIO, +train_WT_idx003004,train,kcat,esmc,5,WT,3004,1.11.1.16,Pleurotus eryngii,"2,6-dimethoxyphenol",CCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1,MEMLEEHRCFEGWQQRWRHDSSTLNCPMTFSIFLPPPRDHTPPPVLYWLSGLTCNDENFTTKAGAQRVAAELGIVLVMPDTSPRGEKVANDDGYDLGQGAGFYLNATQPPWATHYRMYDYLRDELPALVQSQFNVSDRCAISGHSMGGHGALIMALKNPGKYTSVSAFAPIVNPCSVPWGIKAFSSYLGEDKNAWLEWDSCALMYASNAQDAIPTLIDQGDNDQFLADQLQPAVLAEAARQKAWPMTLRIQPGYDHSYYFIASFIEDHLRFHAQYLLK,0.49,-0.3098039199714864,s^(-1),wildtype,SABIO, +train_WT_idx003005,train,kcat,esmc,5,WT,3005,1.11.1.16,Amycolatopsis sp.,reactive black 5,CCCCCC/C=C\CCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MIRRCFQVAARLGHHRGLLEAPRILPRLNPASAFGSSTDSMFSRFLPEKTDLKDYALPNASWCSDMLSLYQEFLEKTKSSGWIKLPSFKSNRDHIRGLKLPSGLAVSSDKGDCRIFTRCIQVEGQGFEYVIFFQPTQKKSVCLFQPGSYLEGPPGFAHGGSLAAMMDETFSKTAFLAGEGLFTLSLNIRFKNLIPVDSLVVMDVELDKIEDQKLYMSCIAHSRDQQTVYAKSSGVFLQLQLEEESPQ,11.5,1.0606978403536118,s^(-1),wildtype,SABIO, +train_WT_idx003006,train,kcat,esmc,5,WT,3006,1.11.1.16,Pleurotus eryngii,h2o2,CCCCCCCCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MIRRCFQVAARLGHHRGLLEAPRILPRLNPASAFGSSTDSMFSRFLPEKTDLKDYALPNASWCSDMLSLYQEFLEKTKSSGWIKLPSFKSNRDHIRGLKLPSGLAVSSDKGDCRIFTRCIQVEGQGFEYVIFFQPTQKKSVCLFQPGSYLEGPPGFAHGGSLAAMMDETFSKTAFLAGEGLFTLSLNIRFKNLIPVDSLVVMDVELDKIEDQKLYMSCIAHSRDQQTVYAKSSGVFLQLQLEEESPQ,1.2,0.07918124604762482,s^(-1),wildtype,SABIO, +train_WT_idx003007,train,kcat,esmc,5,WT,3007,1.11.1.16,Pleurotus eryngii,h2o2,CCCCC/C=C\C/C=C\CCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MIRRCFQVAARLGHHRGLLEAPRILPRLNPASAFGSSTDSMFSRFLPEKTDLKDYALPNASWCSDMLSLYQEFLEKTKSSGWIKLPSFKSNRDHIRGLKLPSGLAVSSDKGDCRIFTRCIQVEGQGFEYVIFFQPTQKKSVCLFQPGSYLEGPPGFAHGGSLAAMMDETFSKTAFLAGEGLFTLSLNIRFKNLIPVDSLVVMDVELDKIEDQKLYMSCIAHSRDQQTVYAKSSGVFLQLQLEEESPQ,12.2,1.0863598306747482,s^(-1),wildtype,SABIO, +train_WT_idx003008,train,kcat,esmc,5,WT,3008,1.11.1.16,Pleurotus eryngii,reactive black 5,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MIRRCFQVAARLGHHRGLLEAPRILPRLNPASAFGSSTDSMFSRFLPEKTDLKDYALPNASWCSDMLSLYQEFLEKTKSSGWIKLPSFKSNRDHIRGLKLPSGLAVSSDKGDCRIFTRCIQVEGQGFEYVIFFQPTQKKSVCLFQPGSYLEGPPGFAHGGSLAAMMDETFSKTAFLAGEGLFTLSLNIRFKNLIPVDSLVVMDVELDKIEDQKLYMSCIAHSRDQQTVYAKSSGVFLQLQLEEESPQ,1.4,0.14612803567823798,s^(-1),wildtype,SABIO, +train_WT_idx003010,train,kcat,esmc,5,WT,3010,1.11.1.20,Mus musculus,prostamide h2,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])O)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)Cc1cccc([O-])c1,MTSMTQSLREVIKAMTKARNFERVLGKITLVSAAPGKVICEMKVEEEHTNAIGTLHGGLTATLVDNISTMALLCTERGAPGVSVDMNITYMSPAKLGEDIVITAHVLKQGKTLAFTSVDLTNKATGKLIAQGRHTKHLGN,1.44,0.15836249209524964,s^(-1),wildtype,SABIO, +train_WT_idx003011,train,kcat,esmc,5,WT,3011,1.11.1.20,Mus musculus,t-butylhydroperoxide,CCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MTSMTQSLREVIKAMTKARNFERVLGKITLVSAAPGKVICEMKVEEEHTNAIGTLHGGLTATLVDNISTMALLCTERGAPGVSVDMNITYMSPAKLGEDIVITAHVLKQGKTLAFTSVDLTNKATGKLIAQGRHTKHLGN,0.016,-1.7958800173440752,s^(-1),wildtype,SABIO, +train_WT_idx003012,train,kcat,esmc,5,WT,3012,1.11.1.20,Mus musculus,cumene hydroperoxide,C/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MTSMTQSLREVIKAMTKARNFERVLGKITLVSAAPGKVICEMKVEEEHTNAIGTLHGGLTATLVDNISTMALLCTERGAPGVSVDMNITYMSPAKLGEDIVITAHVLKQGKTLAFTSVDLTNKATGKLIAQGRHTKHLGN,0.014,-1.853871964321762,s^(-1),wildtype,SABIO, +train_WT_idx003013,train,kcat,esmc,5,WT,3013,1.11.1.20,Mus musculus,cumene hydroperoxide,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MTSMTQSLREVIKAMTKARNFERVLGKITLVSAAPGKVICEMKVEEEHTNAIGTLHGGLTATLVDNISTMALLCTERGAPGVSVDMNITYMSPAKLGEDIVITAHVLKQGKTLAFTSVDLTNKATGKLIAQGRHTKHLGN,0.054,-1.2676062401770316,s^(-1),wildtype,BRENDA, +train_WT_idx003015,train,kcat,esmc,5,WT,3015,1.11.1.6,Burkholderia pseudomallei,nadh,CCCCCCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MTSMTQSLREVIKAMTKARNFERVLGKITLVSAAPGKVICEMKVEEEHTNAIGTLHGGLTATLVDNISTMALLCTERGAPGVSVDMNITYMSPAKLGEDIVITAHVLKQGKTLAFTSVDLTNKATGKLIAQGRHTKHLGN,0.0044,-2.3565473235138126,s^(-1),wildtype,SABIO, +train_WT_idx003016,train,kcat,esmc,5,WT,3016,1.11.1.6,Burkholderia pseudomallei,h2o2,CCCCCC/C=C\CCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MTSMTQSLREVIKAMTKARNFERVLGKITLVSAAPGKVICEMKVEEEHTNAIGTLHGGLTATLVDNISTMALLCTERGAPGVSVDMNITYMSPAKLGEDIVITAHVLKQGKTLAFTSVDLTNKATGKLIAQGRHTKHLGN,0.017,-1.7695510786217261,s^(-1),wildtype,SABIO, +train_WT_idx003017,train,kcat,esmc,5,WT,3017,1.11.1.6,Aspergillus niger,h2o2,CCCCCCCCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MTSMTQSLREVIKAMTKARNFERVLGKITLVSAAPGKVICEMKVEEEHTNAIGTLHGGLTATLVDNISTMALLCTERGAPGVSVDMNITYMSPAKLGEDIVITAHVLKQGKTLAFTSVDLTNKATGKLIAQGRHTKHLGN,0.011,-1.958607314841775,s^(-1),wildtype,SABIO, +train_WT_idx003018,train,kcat,esmc,5,WT,3018,1.11.1.6,Bacteroides fragilis,h2o2,CCCCCCCC/C=C\CCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MTSMTQSLREVIKAMTKARNFERVLGKITLVSAAPGKVICEMKVEEEHTNAIGTLHGGLTATLVDNISTMALLCTERGAPGVSVDMNITYMSPAKLGEDIVITAHVLKQGKTLAFTSVDLTNKATGKLIAQGRHTKHLGN,0.011,-1.958607314841775,s^(-1),wildtype,SABIO, +train_WT_idx003019,train,kcat,esmc,5,WT,3019,1.11.1.6,Escherichia coli,h2o2,CCCCC/C=C\C/C=C\CCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MTSMTQSLREVIKAMTKARNFERVLGKITLVSAAPGKVICEMKVEEEHTNAIGTLHGGLTATLVDNISTMALLCTERGAPGVSVDMNITYMSPAKLGEDIVITAHVLKQGKTLAFTSVDLTNKATGKLIAQGRHTKHLGN,0.017,-1.7695510786217261,s^(-1),wildtype,SABIO, +train_WT_idx003020,train,kcat,esmc,5,WT,3020,1.11.1.6,Homo 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+train_WT_idx003052,train,kcat,esmc,5,WT,3052,1.11.1.7,Armoracia rusticana,h2o2,[Mg+2],MTDQAAFDTNIVTLTRFVMEEGRKARGTGEMTQLLNSLCTAVKAISTAVRKAGIAHLYGIAGSTNVTGDQVKKLDVLSNDLVINVLKSSFATCVLVSEEDKNAIIVEPEKRGKYVVCFDPLDGSSNIDCLVSIGTIFGIYRKNSTDEPSEKDALQPGRNLVAAGYALYGSATMLVLAMVNGVNCFMLDPAIGEFILVDRDVKIKKKGSIYSINEGYAKEFDPAITEYIQRKKFPPDNSAPYGARYVGSMVADVHRTLVYGGIFMYPANKKSPKGKLRLLYECNPMAYVMEKAGGLATTGKEAVLDIVPTDIHQRAPIILGSPEDVTELLEIYQKHAAK,21.0,1.3222192947339193,s^(-1),wildtype,SABIO, +train_WT_idx003053,train,kcat,esmc,5,WT,3053,1.11.1.7,Armoracia rusticana,h2o2,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,MTDQAAFDTNIVTLTRFVMEEGRKARGTGEMTQLLNSLCTAVKAISTAVRKAGIAHLYGIAGSTNVTGDQVKKLDVLSNDLVINVLKSSFATCVLVSEEDKNAIIVEPEKRGKYVVCFDPLDGSSNIDCLVSIGTIFGIYRKNSTDEPSEKDALQPGRNLVAAGYALYGSATMLVLAMVNGVNCFMLDPAIGEFILVDRDVKIKKKGSIYSINEGYAKEFDPAITEYIQRKKFPPDNSAPYGARYVGSMVADVHRTLVYGGIFMYPANKKSPKGKLRLLYECNPMAYVMEKAGGLATTGKEAVLDIVPTDIHQRAPIILGSPEDVTELLEIYQKHAAK,18.0,1.255272505103306,s^(-1),wildtype,SABIO, +train_WT_idx003054,train,kcat,esmc,5,WT,3054,1.11.1.7,Armoracia rusticana,h2o2,O=P(O)(O)OC[C@H]1O[C@@](CO)(OP(=O)(O)O)[C@@H](O)[C@@H]1O,MADQAPFDTDVNTLTRFVMEEGRKARGTGELTQLLNSLCTAVKAISSAVRKAGIAHLYGIAGSTNVTGDQVKKLDVLSNDLVMNMLKSSFATCVLVSEEDKHAIIVEPEKRGKYVVCFDPLDGSSNIDCLVSVGTIFGIYRKKSTDEPSEKDALQPGRNLVAAGYALYGSATMLVLAMDCGVNCFMLDPAIGEFILVDKDVKIKKKGKIYSLNEGYARDFDPAVTEYIQRKKFPPDNSAPYGARYVGSMVADVHRTLVYGGIFLYPANKKSPNGKLRLLYECNPMAYVMEKAGGMATTGKEAVLDVIPTDIHQRAPVILGSPDDVLEFLKVYEKHSAQ,20.8,1.3180633349627615,s^(-1),wildtype,SABIO, +train_WT_idx003056,train,kcat,esmc,5,WT,3056,1.11.1.7,Armoracia rusticana,h2o2,O=P(O)(O)OC[C@H]1O[C@@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O,MKWDEIGKNIAKEIEKEILPYFGRKDKSYVVGTSPSGDETEIFDKISEDIALKYLKSLNVNIVSEELGVIDNSSEWTVVIDPIDGSFNFINGIPFFAFCFGVFKNNEPYYGLTYEFLTKSFYEAYKGKGAYLNGRKIKVKDFNPNNIVISYYPSKKIDLEKLRNKVKRVRIFGAFGLEMCYVAKGTLDAVFDVRPKVRAVDIASSYIICKEAGALITDENGDELKFDLNATDRLNIIVANSKEMLDIILDLL,8.4,0.9242792860618817,s^(-1),wildtype,SABIO, +train_WT_idx003059,train,kcat,esmc,5,WT,3059,1.11.1.7,Armoracia rusticana,h2o2,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,MIRLAAIDVDGTLTDRDRLISTKAIESIRSAEKKGLTVSLLSGNVIPVVYALKIFLGINGPVFGENGGIMFDNDGSIKKFFSNEGTNKFLEEMSKRTSMRSILTNRWREASTGFDIDPEDVDYVRKEAESRGFVIFYSGYSWHLMNRGEDKAFAVNKLKEMYSLEYDEILVIGDSNNDMPMFQLPVRKACPANATDNIKAVSDFVSDYSYGEEIGQIFKHFELM,2.69,0.42975228000240795,s^(-1),wildtype,SABIO, +train_WT_idx003062,train,kcat,esmc,5,WT,3062,1.11.1.7,Armoracia rusticana,h2o2,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MRKITQAISAVCLLFALNSSAVALASSPSPLNPGTNVARLAEQAPIHWVSVAQIENSLAGRPPMAVGFDIDDTVLFSSPGFWRGKKTFSPESEDYLKNPVFWEKMNNGWDEFSIPKEVARQLIDMHVRRGDAIFFVTGRSPTKTETVSKTLADNFHIPATNMNPVIFAGDKPGQNTKSQWLQDKNIRIFYGDSDNDITAARDVGARGIRILRASNSTYKPLPQAGAFGEEVIVNSEY,26.0,1.414973347970818,s^(-1),wildtype,SABIO, +train_WT_idx003064,train,kcat,esmc,5,WT,3064,1.11.1.7,Armoracia rusticana,h2o2,N=c1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(O)n1,MRKITQAISAVCLLFALNSSAVALASSPSPLNPGTNVARLAEQAPIHWVSVAQIENSLAGRPPMAVGFDIDDTVLFSSPGFWRGKKTFSPESEDYLKNPVFWEKMNNGWDEFSIPKEVARQLIDMHVRRGDAIFFVTGRSPTKTETVSKTLADNFHIPATNMNPVIFAGDKPGQNTKSQWLQDKNIRIFYGDSDNDITAARDVGARGIRILRASNSTYKPLPQAGAFGEEVIVNSEY,91.0,1.9590413923210936,s^(-1),wildtype,SABIO, +train_WT_idx003065,train,kcat,esmc,5,WT,3065,1.11.1.7,Armoracia rusticana,h2o2,N=c1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)c2[nH]1,MRKITQAISAVCLLFALNSSAVALASSPSPLNPGTNVARLAEQAPIHWVSVAQIENSLAGRPPMAVGFDIDDTVLFSSPGFWRGKKTFSPESEDYLKNPVFWEKMNNGWDEFSIPKEVARQLIDMHVRRGDAIFFVTGRSPTKTETVSKTLADNFHIPATNMNPVIFAGDKPGQNTKSQWLQDKNIRIFYGDSDNDITAARDVGARGIRILRASNSTYKPLPQAGAFGEEVIVNSEY,15.0,1.1760912590556813,s^(-1),wildtype,SABIO, +train_WT_idx003066,train,kcat,esmc,5,WT,3066,1.11.1.7,Armoracia rusticana,h2o2,O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MRKITQAISAVCLLFALNSSAVALASSPSPLNPGTNVARLAEQAPIHWVSVAQIENSLAGRPPMAVGFDIDDTVLFSSPGFWRGKKTFSPESEDYLKNPVFWEKMNNGWDEFSIPKEVARQLIDMHVRRGDAIFFVTGRSPTKTETVSKTLADNFHIPATNMNPVIFAGDKPGQNTKSQWLQDKNIRIFYGDSDNDITAARDVGARGIRILRASNSTYKPLPQAGAFGEEVIVNSEY,4.9,0.6901960800285137,s^(-1),wildtype,SABIO, +train_WT_idx003067,train,kcat,esmc,5,WT,3067,1.11.1.7,Armoracia rusticana,h2o2,O=P(O)(O)OC(CO)CO,MRKITQAISAVCLLFALNSSAVALASSPSPLNPGTNVARLAEQAPIHWVSVAQIENSLAGRPPMAVGFDIDDTVLFSSPGFWRGKKTFSPESEDYLKNPVFWEKMNNGWDEFSIPKEVARQLIDMHVRRGDAIFFVTGRSPTKTETVSKTLADNFHIPATNMNPVIFAGDKPGQNTKSQWLQDKNIRIFYGDSDNDITAARDVGARGIRILRASNSTYKPLPQAGAFGEEVIVNSEY,2.9,0.4623979978989561,s^(-1),wildtype,SABIO, +train_WT_idx003068,train,kcat,esmc,5,WT,3068,1.11.1.7,Armoracia rusticana,h2o2,Cc1cc(=O)oc2cc(OP(=O)(O)O)ccc12,MDMWTALLILQALLLPSLADGATPALRFVAVGDWGGVPNAPFHTAREMANAKEIARTVQILGADFILSLGDNFYFTGVQDINDKRFQETFEDVFSDRSLRKVPWYVLAGNHDHLGNVSAQIAYSKISKRWNFPSPFYRLHFKIPQTNVSVAIFMLDTVTLCGNSDDFLSQQPERPRDVKLARTQLSWLKKQLAAAREDYVLVAGHYPVWSIAEHGPTHCLVKQLRPLLATYGVTAYLCGHDHNLQYLQDENGVGYVLSGAGNFMDPSKRHQRKVPNGYLRFHYGTEDSLGGFAYVEISSKEMTVTYIEASGKSLFKTRLPRRARP,121.0,2.0827853703164503,s^(-1),wildtype,SABIO, +train_WT_idx003069,train,kcat,esmc,5,WT,3069,1.11.1.7,Armoracia rusticana,h2o2,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MDMWTALLILQALLLPSLADGATPALRFVAVGDWGGVPNAPFHTAREMANAKEIARTVQILGADFILSLGDNFYFTGVQDINDKRFQETFEDVFSDRSLRKVPWYVLAGNHDHLGNVSAQIAYSKISKRWNFPSPFYRLHFKIPQTNVSVAIFMLDTVTLCGNSDDFLSQQPERPRDVKLARTQLSWLKKQLAAAREDYVLVAGHYPVWSIAEHGPTHCLVKQLRPLLATYGVTAYLCGHDHNLQYLQDENGVGYVLSGAGNFMDPSKRHQRKVPNGYLRFHYGTEDSLGGFAYVEISSKEMTVTYIEASGKSLFKTRLPRRARP,119.0,2.0755469613925306,s^(-1),wildtype,SABIO, 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rusticana,h2o2,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MDMWTALLILQALLLPSLADGATPALRFVAVGDWGGVPNAPFHTAREMANAKEIARTVQILGADFILSLGDNFYFTGVQDINDKRFQETFEDVFSDRSLRKVPWYVLAGNHDHLGNVSAQIAYSKISKRWNFPSPFYRLHFKIPQTNVSVAIFMLDTVTLCGNSDDFLSQQPERPRDVKLARTQLSWLKKQLAAAREDYVLVAGHYPVWSIAEHGPTHCLVKQLRPLLATYGVTAYLCGHDHNLQYLQDENGVGYVLSGAGNFMDPSKRHQRKVPNGYLRFHYGTEDSLGGFAYVEISSKEMTVTYIEASGKSLFKTRLPRRARP,86.0,1.9344984512435677,s^(-1),wildtype,SABIO, +train_WT_idx003072,train,kcat,esmc,5,WT,3072,1.11.1.7,Armoracia rusticana,h2o2,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MDMWTALLILQALLLPSLADGATPALRFVAVGDWGGVPNAPFHTAREMANAKEIARTVQILGADFILSLGDNFYFTGVQDINDKRFQETFEDVFSDRSLRKVPWYVLAGNHDHLGNVSAQIAYSKISKRWNFPSPFYRLHFKIPQTNVSVAIFMLDTVTLCGNSDDFLSQQPERPRDVKLARTQLSWLKKQLAAAREDYVLVAGHYPVWSIAEHGPTHCLVKQLRPLLATYGVTAYLCGHDHNLQYLQDENGVGYVLSGAGNFMDPSKRHQRKVPNGYLRFHYGTEDSLGGFAYVEISSKEMTVTYIEASGKSLFKTRLPRRARP,58.0,1.7634279935629373,s^(-1),wildtype,SABIO, +train_WT_idx003074,train,kcat,esmc,5,WT,3074,1.11.1.7,Armoracia rusticana,h2o2,C=C(OP(=O)(O)O)C(=O)O,MDMWTALLILQALLLPSLADGATPALRFVAVGDWGGVPNAPFHTAREMANAKEIARTVQILGADFILSLGDNFYFTGVQDINDKRFQETFEDVFSDRSLRKVPWYVLAGNHDHLGNVSAQIAYSKISKRWNFPSPFYRLHFKIPQTNVSVAIFMLDTVTLCGNSDDFLSQQPERPRDVKLARTQLSWLKKQLAAAREDYVLVAGHYPVWSIAEHGPTHCLVKQLRPLLATYGVTAYLCGHDHNLQYLQDENGVGYVLSGAGNFMDPSKRHQRKVPNGYLRFHYGTEDSLGGFAYVEISSKEMTVTYIEASGKSLFKTRLPRRARP,2.0,0.3010299956639812,s^(-1),wildtype,SABIO, +train_WT_idx003075,train,kcat,esmc,5,WT,3075,1.11.1.7,Armoracia rusticana,h2o2,[Mo].[O-].[O-].[O].[O],MDMWTALLILQALLLPSLADGATPALRFVAVGDWGGVPNAPFHTAREMANAKEIARTVQILGADFILSLGDNFYFTGVQDINDKRFQETFEDVFSDRSLRKVPWYVLAGNHDHLGNVSAQIAYSKISKRWNFPSPFYRLHFKIPQTNVSVAIFMLDTVTLCGNSDDFLSQQPERPRDVKLARTQLSWLKKQLAAAREDYVLVAGHYPVWSIAEHGPTHCLVKQLRPLLATYGVTAYLCGHDHNLQYLQDENGVGYVLSGAGNFMDPSKRHQRKVPNGYLRFHYGTEDSLGGFAYVEISSKEMTVTYIEASGKSLFKTRLPRRARP,121.0,2.0827853703164503,s^(-1),wildtype,SABIO, +train_WT_idx003076,train,kcat,esmc,5,WT,3076,1.11.1.7,Armoracia rusticana,h2o2,O=C1O[C@H]([C@@H](O)CO)C([O-])=C1O,MDMWTALLILQALLLPSLADGATPALRFVAVGDWGGVPNAPFHTAREMANAKEIARTVQILGADFILSLGDNFYFTGVQDINDKRFQETFEDVFSDRSLRKVPWYVLAGNHDHLGNVSAQIAYSKISKRWNFPSPFYRLHFKIPQTNVSVAIFMLDTVTLCGNSDDFLSQQPERPRDVKLARTQLSWLKKQLAAAREDYVLVAGHYPVWSIAEHGPTHCLVKQLRPLLATYGVTAYLCGHDHNLQYLQDENGVGYVLSGAGNFMDPSKRHQRKVPNGYLRFHYGTEDSLGGFAYVEISSKEMTVTYIEASGKSLFKTRLPRRARP,121.0,2.0827853703164503,s^(-1),wildtype,SABIO, +train_WT_idx003077,train,kcat,esmc,5,WT,3077,1.11.1.7,Armoracia rusticana,h2o2,Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C,MSMSNSLKKLSSCVLIDLDGTLINTDGVVGDILRKYLCKYGKQWDGRESLKIVGKTPVEAATTIVEDYELPCKVDEFNSEFYPLFSAQMDKIKSLPGANRLIRHLKCHGVPVALASNSSRANIESKISYHEGWKECFSVIVGSDEVSKGKPSPDIFLEAAKRLKKDPADCLVIEDSVPGVMAGKAAGTKVIAVPSLPKQTHLYTSADEVINSLLDIRLEKWGLPPFQDWIENTLPIDPWHIGGPVIKGFGRGSKVLGIPTANLSTKDYADELVEHPSGVYFGWAGLAKRGVFKMVMSIGWNPYFNNKEKTIEPWLLHDFTEDFYGEELRLIIVGYIRPEANFSSLESLIAKIHEDREVAEKALDLPSYAKFKGDPYLTK,1.291,0.11092624226642028,s^(-1),wildtype,SABIO, +train_WT_idx003079,train,kcat,esmc,5,WT,3079,1.11.1.7,Armoracia rusticana,h2o2,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,MRLVVVGLWCLILGLILNPTKFCDAGVTSSYVRKSLSALPNAEDVDMPWDSDVFAVPSGYNAPQQVHITQGDYEGRGVIISWTTPYDKAGANKVVYWSENSKSQKRAMGTVVTYKYYNYTSAFIHHCTIKDLEYDTKYYYRLGFGDAKRQFWFVTPPKPGPDVPYVFGLIGDIGQTHDSNTTLTHYEQNSAKGQAVLFMGDLSYSNRWPNHDNNRWDTWGRFSERSVAYQPWIWTAGNHEIDYAPDIGEYQPFVPFTNRYPTPHEASGSGDPLWYAIKRASAHIIVLSSYSGFVKYSPQYKWFTSELEKVNRSETPWLIVLVHAPLYNSYEAHYMEGEAMRAIFEPYFVYYKVDIVFSGHVHSYERSERVSNVAYNIVNAKCTPVSDESAPVYITIGDGGNSEGLASEMTQPQPSYSAFREASFGHGIFDIKNRTHAHFSWHRNQDGASVEADSLWLLNRYWASEDASSMSAM,2160.0,3.334453751150931,s^(-1),wildtype,SABIO, +train_WT_idx003080,train,kcat,esmc,5,WT,3080,1.11.1.7,Armoracia rusticana,h2o2,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,MRLVVVGLWCLILGLILNPTKFCDAGVTSSYVRKSLSALPNAEDVDMPWDSDVFAVPSGYNAPQQVHITQGDYEGRGVIISWTTPYDKAGANKVVYWSENSKSQKRAMGTVVTYKYYNYTSAFIHHCTIKDLEYDTKYYYRLGFGDAKRQFWFVTPPKPGPDVPYVFGLIGDIGQTHDSNTTLTHYEQNSAKGQAVLFMGDLSYSNRWPNHDNNRWDTWGRFSERSVAYQPWIWTAGNHEIDYAPDIGEYQPFVPFTNRYPTPHEASGSGDPLWYAIKRASAHIIVLSSYSGFVKYSPQYKWFTSELEKVNRSETPWLIVLVHAPLYNSYEAHYMEGEAMRAIFEPYFVYYKVDIVFSGHVHSYERSERVSNVAYNIVNAKCTPVSDESAPVYITIGDGGNSEGLASEMTQPQPSYSAFREASFGHGIFDIKNRTHAHFSWHRNQDGASVEADSLWLLNRYWASEDASSMSAM,230.0,2.361727836017593,s^(-1),wildtype,SABIO, +train_WT_idx003081,train,kcat,esmc,5,WT,3081,1.11.1.7,Armoracia rusticana,h2o2,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MGVVEGLLALALVLSACVMCNGGSSSPFIRKVEKTVDMPLDSDVFAVPPGYNAPQQVHITQGDLVGKAVIVSWVTVDEPGSSEVHYWSENSDKKKIAEGKLVTYRFFNYSSGFIHHTTIRNLEYKTKYYYEVGLGNTTRQFWFVTPPEIGPDVPYTFGLIGDLGQSFDSNKTLSHYELNPRKGQTVLFVGDLSYADNYPNHDNIRWDSWGRFTERSVAYQPWIWTAGNHENHFAPEIGETVPFKPYTHRYHVPYKASQSTSPFWYSIKRASAHIIVLASYSAYGKYTPQYKWLEKELPKVNRTETPWLIVLMHSPWYNSYNYHYMEGETMRVMYEPWFVQYKVDVVFAGHVHAYERSERVSNVAYNIVNGLCAPVNDKSAPVYITIGDGGTLEGLATNMTEPQPKYSAFREASFGHAIFDITNRTHAHYSWHRNQDGVAVEADSLWSFNRYWHPVDDSTAHVSH,100.0,2.0,s^(-1),wildtype,SABIO, +train_WT_idx003083,train,kcat,esmc,5,WT,3083,1.11.1.7,Armoracia rusticana,h2o2,O=P([O-])([O-])OP(=O)([O-])[O-],MGVVEGLLALALVLSACVMCNGGSSSPFIRKVEKTVDMPLDSDVFAVPPGYNAPQQVHITQGDLVGKAVIVSWVTVDEPGSSEVHYWSENSDKKKIAEGKLVTYRFFNYSSGFIHHTTIRNLEYKTKYYYEVGLGNTTRQFWFVTPPEIGPDVPYTFGLIGDLGQSFDSNKTLSHYELNPRKGQTVLFVGDLSYADNYPNHDNIRWDSWGRFTERSVAYQPWIWTAGNHENHFAPEIGETVPFKPYTHRYHVPYKASQSTSPFWYSIKRASAHIIVLASYSAYGKYTPQYKWLEKELPKVNRTETPWLIVLMHSPWYNSYNYHYMEGETMRVMYEPWFVQYKVDVVFAGHVHAYERSERVSNVAYNIVNGLCAPVNDKSAPVYITIGDGGTLEGLATNMTEPQPKYSAFREASFGHAIFDITNRTHAHYSWHRNQDGVAVEADSLWSFNRYWHPVDDSTAHVSH,120.0,2.0791812460476247,s^(-1),wildtype,SABIO, +train_WT_idx003084,train,kcat,esmc,5,WT,3084,1.11.1.7,Armoracia rusticana,h2o2,O=P(O)(O)OC(CO)CO,MGVVEGLLALALVLSACVMCNGGSSSPFIRKVEKTVDMPLDSDVFAVPPGYNAPQQVHITQGDLVGKAVIVSWVTVDEPGSSEVHYWSENSDKKKIAEGKLVTYRFFNYSSGFIHHTTIRNLEYKTKYYYEVGLGNTTRQFWFVTPPEIGPDVPYTFGLIGDLGQSFDSNKTLSHYELNPRKGQTVLFVGDLSYADNYPNHDNIRWDSWGRFTERSVAYQPWIWTAGNHENHFAPEIGETVPFKPYTHRYHVPYKASQSTSPFWYSIKRASAHIIVLASYSAYGKYTPQYKWLEKELPKVNRTETPWLIVLMHSPWYNSYNYHYMEGETMRVMYEPWFVQYKVDVVFAGHVHAYERSERVSNVAYNIVNGLCAPVNDKSAPVYITIGDGGTLEGLATNMTEPQPKYSAFREASFGHAIFDITNRTHAHYSWHRNQDGVAVEADSLWSFNRYWHPVDDSTAHVSH,50.0,1.6989700043360187,s^(-1),wildtype,SABIO, +train_WT_idx003085,train,kcat,esmc,5,WT,3085,1.11.1.7,Armoracia rusticana,h2o2,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MGVVKGLLALALVLNVVVVSNGGKSSNFVRKTNKNRDMPLDSDVFRVPPGYNAPQQVHITQGDLVGRAMIISWVTMDEPGSSAVRYWSEKNGRKRIAKGKMSTYRFFNYSSGFIHHTTIRKLKYNTKYYYEVGLRNTTRRFSFITPPQTGLDVPYTFGLIGDLGQSFDSNTTLSHYELSPKKGQTVLFVGDLSYADRYPNHDNVRWDTWGRFTERSVAYQPWIWTAGNHEIEFAPEINETEPFKPFSYRYHVPYEASQSTSPFWYSIKRASAHIIVLSSYSAYGRGTPQYTWLKKELRKVKRSETPWLIVLMHSPLYNSYNHHFMEGEAMRTKFEAWFVKYKVDVVFAGHVHAYERSERVSNIAYKITNGLCTPVKDQSAPVYITIGDAGNYGVIDSNMIQPQPEYSAFREASFGHGMFDIKNRTHAHFSWNRNQDGVAVEADSVWFFNRHWYPVDDST,530.0,2.724275869600789,s^(-1),wildtype,SABIO, +train_WT_idx003088,train,kcat,esmc,5,WT,3088,1.11.1.7,Armoracia rusticana,h2o2,O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,METSMACCSRSIVLPRVSPQHSSALVPSSINLKSLKSSSLFGESLRMTTKSSVRVNKAKNSSLVTKCELGDSLEEFLAKATTDKGLIRLMMCMGEALRTIGFKVRTASCGGTQCVNTFGDEQLAIDVLADKLLFEALNYSHFCKYACSEELPELQDMGGPVDGGFSVAFDPLDGSSIVDTNFSVGTIFGVWPGDKLTGVTGRDQVAAAMGIYGPRTTYVLALKDYPGTHEFLLLDEGKWQHVKETTEINEGKLFCPGNLRATSDNADYAKLIQYYIKEKYTLRYTGGMVPDVNQIIVKEKGIFTNVISPTAKAKLRLLFEVAPLGFLIEKAGGHSSEGTKSVLDIEVKNLDDRTQVAYGSLNEIIRFEKTLYGSSRLEEPVPVGAAA,40.92,1.6119356250401227,s^(-1),wildtype,SABIO, +train_WT_idx003089,train,kcat,esmc,5,WT,3089,1.11.1.7,Armoracia rusticana,h2o2,[Mg+2],METSMACCSRSIVLPRVSPQHSSALVPSSINLKSLKSSSLFGESLRMTTKSSVRVNKAKNSSLVTKCELGDSLEEFLAKATTDKGLIRLMMCMGEALRTIGFKVRTASCGGTQCVNTFGDEQLAIDVLADKLLFEALNYSHFCKYACSEELPELQDMGGPVDGGFSVAFDPLDGSSIVDTNFSVGTIFGVWPGDKLTGVTGRDQVAAAMGIYGPRTTYVLALKDYPGTHEFLLLDEGKWQHVKETTEINEGKLFCPGNLRATSDNADYAKLIQYYIKEKYTLRYTGGMVPDVNQIIVKEKGIFTNVISPTAKAKLRLLFEVAPLGFLIEKAGGHSSEGTKSVLDIEVKNLDDRTQVAYGSLNEIIRFEKTLYGSSRLEEPVPVGAAA,21.0,1.3222192947339193,s^(-1),wildtype,SABIO, +train_WT_idx003091,train,kcat,esmc,5,WT,3091,1.11.1.7,Armoracia rusticana,h2o2,O=P(O)(O)OC[C@H]1O[C@@](CO)(OP(=O)(O)O)[C@@H](O)[C@@H]1O,MASPRELTQNPLKKIWMPYSNGRPALHASQRGVCMTNCPTLIVMVGLPARGKTYISKKLTRYLNWIGVPTREFNVGQYRRDMVKTYKSFEFFLPDNEEGLKIRKQCALAALNDVRKFLSEEGGHVAVFDATNTTRERRAMIFNFGEQNGYKTFFVESICVDPEVIAANIVQVKLGSPDYVNRDSDEATEDFMRRIECYENSYESLDEEQDRDLSYIKIMDVGQSYVVNRVADHIQSRIVYYLMNIHVTPRSIYLCRHGESELNLKGRIGGDPGLSPRGREFSKHLAQFISDQNIKDLKVWTSQMKRTIQTAEALSVPYEQWKVLNEIDAGVCEEMTYEEIQDHYPLEFALRDQDKYRYRYPKGESYEDLVQRLEPVIMELERQENVLVICHQAVMRCLLAYFLDKAAEELPYLKCPLHTVLKLTPVAYGCKVESIFLNVAAVNTHRDRPQNVDISRPSEEALVTVPAHQ,0.013,-1.8860566476931633,s^(-1),wildtype,SABIO, +train_WT_idx003092,train,kcat,esmc,5,WT,3092,1.11.1.7,Armoracia rusticana,h2o2,O=P(O)(O)Oc1ccc2ccccc2c1,MRRSVYLDNTIEFLRGRVYLGAYDYTPEDTDELVFFTVEDAIFYNSFHLDFGPMNIGHLYRFAVIFHEILNDPENANKAVVFYSSASTRQRANAACMLCCYMILVQAWTPHQVLQPLAQVDPPFMPFRDAGYSNADFEITIQDVVYGVWRAKEKGLIDLHSFNLESYEKYEHVEFGDFNVLTPDFIAFASPQEDHPKGYLATKSSHLNQPFKSVLNFFANNNVQLVVRLNSHLYNKKHFEDIGIQHLDLIFEDGTCPDLSIVKNFVGAAETIIKRGGKIAVHCKAGLGRTGCLIGAHLIYTYGFTANECIGFLRFIRPGMVVGPQQHWLYLHQNDFREWKYTTRISLKPSEAIGGLYPLISLEEYRLQKKKLKDDKRVAQNNIEGELRDLTMTPPSNGHGALSARNSSQPSTANNGSNSFKSSAVPQTSPGQPRKGQNGSNTIEDINNNRNPTSHANRKVVIESNNSDDESMQDTNGTSNHYPKVSRKKNDISSASSSRMEDNEPSATNINNAADDTILRQLLPKNRRVTSGRRTTSAAGGIRKISGSIKK,4.2,0.6232492903979004,s^(-1),wildtype,SABIO, +train_WT_idx003093,train,kcat,esmc,5,WT,3093,1.11.1.7,Armoracia rusticana,h2o2,O=P(O)(O)Oc1ccccc1,MRRSVYLDNTIEFLRGRVYLGAYDYTPEDTDELVFFTVEDAIFYNSFHLDFGPMNIGHLYRFAVIFHEILNDPENANKAVVFYSSASTRQRANAACMLCCYMILVQAWTPHQVLQPLAQVDPPFMPFRDAGYSNADFEITIQDVVYGVWRAKEKGLIDLHSFNLESYEKYEHVEFGDFNVLTPDFIAFASPQEDHPKGYLATKSSHLNQPFKSVLNFFANNNVQLVVRLNSHLYNKKHFEDIGIQHLDLIFEDGTCPDLSIVKNFVGAAETIIKRGGKIAVHCKAGLGRTGCLIGAHLIYTYGFTANECIGFLRFIRPGMVVGPQQHWLYLHQNDFREWKYTTRISLKPSEAIGGLYPLISLEEYRLQKKKLKDDKRVAQNNIEGELRDLTMTPPSNGHGALSARNSSQPSTANNGSNSFKSSAVPQTSPGQPRKGQNGSNTIEDINNNRNPTSHANRKVVIESNNSDDESMQDTNGTSNHYPKVSRKKNDISSASSSRMEDNEPSATNINNAADDTILRQLLPKNRRVTSGRRTTSAAGGIRKISGSIKK,2.55,0.4065401804339551,s^(-1),wildtype,SABIO, +train_WT_idx003094,train,kcat,esmc,5,WT,3094,1.11.1.7,Armoracia rusticana,h2o2,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,MIDIHCHILPAMDDGAGDSADSIEMARAAVRQGIRTIIATPHHNNGVYKNEPAAVREAADQLNKRLIKEDIPLHVLPGQEIRIYGEVEQDLAKRQLLSLNDTKYILIEFPFDHVPRYAEQLFYDLQLKGYIPVIAHPERNREIRENPSLLYHLVEKGAASQITSGSLAGIFGKQLKAFSLRLVEANLIHFVASDAHNVKTRNFHTQEALYVLEKEFGSELPYMLTENAELLLRNQTIFRQPPQPVKRRKLFGFF,0.022,-1.6575773191777938,s^(-1),wildtype,SABIO, +train_WT_idx003095,train,kcat,esmc,5,WT,3095,1.11.1.7,Armoracia rusticana,h2o2,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,MAEQVTKSVLFVCLGNICRSPIAEAVFRKLVTDQNISDNWVIDSGAVSDWNVGRSPDPRAVSCLRNHGINTAHKARQVTKEDFVTFDYILCMDESNLRDLNRKSNQVKNCRAKIELLGSYDPQKQLIIEDPYYGNDADFETVYQQCVRCCRAFLEKVR,22.1,1.3443922736851108,s^(-1),wildtype,SABIO, +train_WT_idx003097,train,kcat,esmc,5,WT,3097,1.11.1.7,Armoracia rusticana,h2o2,OCCO,MNLSLSDLHRQVSRLVQQESGDCTGKLRGNVAANKETTFQGLTIASGARESEKVFAQTVLSHVANIVLTQEDTAKLLQSTVKHNLNNYELRSVGNGNSVLVSLRSDQMTLQDAKVLLEAALRQESGARGHVSSHSHSVLHAPGTPVREGLRSHLDPRTPPLPPRERPHTSGHHGAGEARATAPSTVSPYGPEARAELSSRLTTLRNTLAPATNDPRYLQACGGEKLNRFRDIQCCRQTAVRADLNANYIQVGNTRTIACQYPLQSQLESHFRMLAENRTPVLAVLASSSEIANQRFGMPDYFRQSGTYGSITVESKMTQQVGLGDGIMADMYTLTIREAGQKTISVPVVHVGNWPDQTAVSSEVTKALASLVDQTAETKRNMYESKGSSAVADDSKLRPVIHCRAGVGRTAQLIGAMCMNDSRNSQLSVEDMVSQMRVQRNGIMVQKDEQLDVLIKLAEGQGRPLLNS,283.0,2.45178643552429,s^(-1),wildtype,SABIO, +train_WT_idx003098,train,kcat,esmc,5,WT,3098,1.11.1.7,Armoracia rusticana,h2o2,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,MKLLQRGVALALLTTFTLASETALAYEQDKTYKITVLHTNDHHGHFWRNEYGEYGLAAQKTLVDGIRKEVAAEGGSVLLLSGGDINTGVPESDLQDAEPDFRGMNLVGYDAMAIGNHEFDNPLTVLRQQEKWAKFPLLSANIYQKSTGERLFKPWALFKRQDLKIAVIGLTTDDTAKIGNPEYFTDIEFRKPADEAKLVIQELQQTEKPDIIIAATHMGHYDNGEHGSNAPGDVEMARALPAGSLAMIVGGHSQDPVCMAAENKKQVDYVPGTPCKPDQQNGIWIVQAHEWGKYVGRADFEFRNGEMKMVNYQLIPVNLKKKVTWEDGKSERVLYTPEIAENQQMISLLSPFQNKGKAQLEVKIGETNGRLEGDRDKVRFVQTNMGRLILAAQMDRTGADFAVMSGGGIRDSIEAGDISYKNVLKVQPFGNVVVYADMTGKEVIDYLTAVAQMKPDSGAYPQFANVSFVAKDGKLNDLKIKGEPVDPAKTYRMATLNFNATGGDGYPRLDNKPGYVNTGFIDAEVLKAYIQKSSPLDVSVYEPKGEVSWQ,60.0,1.7781512503836436,s^(-1),wildtype,SABIO, +train_WT_idx003099,train,kcat,esmc,5,WT,3099,1.11.1.7,Armoracia rusticana,h2o2,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MRILLSNDDGVHAPGIQTLAKALREFADVQVVAPDRNRSGASNSLTLESSLRTFTFENGDIAVQMGTPTDCVYLGVNALMRPRPDIVVSGINAGPNLGDDVIYSGTVAAAMEGRHLGFPALAVSLDGHKHYDTAAAVTCSILRALCKEPLRTGRILNINVPDLPLDQIKGIRVTRCGTRHPADQVIPQQDPRGNTLYWIGPPGGKCDAGPGTDFAAVDEGYVSITPLHVDLTAHSAQDVVSDWLNSVGVGTQW,11.0,1.0413926851582251,s^(-1),wildtype,SABIO, +train_WT_idx003100,train,kcat,esmc,5,WT,3100,1.11.1.7,Armoracia rusticana,h2o2,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,MKQSHFFAHLSRLKLINRWPLMRNVRTENVSEHSLQVAMVAHALAAIKNRKFGGNVNAERIALLAMYHDASEVLTGDLPTPVKYFNSQIAQEYKAIEKIAQQKLVDMVPEELRDIFAPLIDEHAYSDEEKSLVKQADALCAYLKCLEELAAGNNEFLLAKTRLEATLEARRSQEMDYFMEIFVPSFHLSLDEISQDSPL,0.56,-0.25181197299379954,s^(-1),wildtype,SABIO, +train_WT_idx003101,train,kcat,esmc,5,WT,3101,1.11.1.7,Armoracia rusticana,h2o2,[Co+2],MKQSHFFAHLSRLKLINRWPLMRNVRTENVSEHSLQVAMVAHALAAIKNRKFGGNVNAERIALLAMYHDASEVLTGDLPTPVKYFNSQIAQEYKAIEKIAQQKLVDMVPEELRDIFAPLIDEHAYSDEEKSLVKQADALCAYLKCLEELAAGNNEFLLAKTRLEATLEARRSQEMDYFMEIFVPSFHLSLDEISQDSPL,0.24,-0.619788758288394,s^(-1),wildtype,SABIO, +train_WT_idx003102,train,kcat,esmc,5,WT,3102,1.11.1.7,Armoracia rusticana,h2o2,O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1,MKWDWIFFDADETLFTFDSFTGLQRMFLDYSVTFTAEDFQDYQAVNKPLWVDYQNGAITSLQLQHGRFESWAERLNVEPGKLNEAFINAMAEICTPLPGAVSLLNAIRGNAKIGIITNGFSALQQVRLERTGLRDYFDLLVISEEVGVAKPNKKIFDYALEQAGNPDRSRVLMVGDTAESDILGGINAGLATCWLNAHHREQPEGIAPTWTVSSLHELEQLLCKH,21.4,1.3304137733491908,s^(-1),wildtype,SABIO, +train_WT_idx003104,train,kcat,esmc,5,WT,3104,1.11.1.7,Armoracia rusticana,h2o2,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,MGFDEKREPTGGRLRLQDIPALTQDHCRMRDPAEVERIINEFVIGGPERMQIVSDFDYTITKQRTEDGGAVPSSFGIFNACQSLPENFKAETDKLYHKYRPIEIDPHMPIAEKVQYMIEWWTKSGELTSGFPFDQSEIDQIASKYTHALRDRTHEFFADLQRLGIPTLVFSAGLGNSVVSVLRQANVLHPNVKVVSNFLQFRDGLLDGFQQPMIHTFNKNETVLNETSEYYDLVHTRDHIIVMGDSIGDADMASGVPASSHIMKIGFLFDHVEANMKKYMDTFDIVLVDDQTMDVPRTLLSLIEKQHKLNLEAPKQSSL,0.28,-0.5528419686577808,s^(-1),wildtype,SABIO, +train_WT_idx003105,train,kcat,esmc,5,WT,3105,1.11.1.7,Armoracia rusticana,h2o2,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O,MRILLSNDDGVHAPGIQTLAKALREFADVQVVAPDRNRSGASNSLTLESSLRTFTFENGDIAVQMGTPTDCVYLGVNALMRPRPDIVVSGINAGPNLGDDVIYSGTVAAAMEGRHLGFPALAVSLDGHKHYDTAAAVTCSILRALCKEPLRTGRILNINVPDLPLDQIKGIRVTRCGTRHPADQVIPQQDPRGNTLYWIGPPGGKCDAGPGTDFAAVDEGYVSITPLHVDLTAHSAQDVVSDWLNSVGVGTQW,9.84,0.9929950984313415,s^(-1),wildtype,SABIO, +train_WT_idx003106,train,kcat,esmc,5,WT,3106,1.11.1.7,Armoracia rusticana,h2o2,N=c1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(O)n1,MRILLSNDDGVHAPGIQTLAKALREFADVQVVAPDRNRSGASNSLTLESSLRTFTFENGDIAVQMGTPTDCVYLGVNALMRPRPDIVVSGINAGPNLGDDVIYSGTVAAAMEGRHLGFPALAVSLDGHKHYDTAAAVTCSILRALCKEPLRTGRILNINVPDLPLDQIKGIRVTRCGTRHPADQVIPQQDPRGNTLYWIGPPGGKCDAGPGTDFAAVDEGYVSITPLHVDLTAHSAQDVVSDWLNSVGVGTQW,5.93,0.7730546933642626,s^(-1),wildtype,SABIO, +train_WT_idx003107,train,kcat,esmc,5,WT,3107,1.11.1.7,Armoracia rusticana,h2o2,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O,MNSQVHRKGSIAEAVSAIQAHDKIVIFHHIRPDGDCLGAQHGLARLIQTNFPHKQVFCVGDPKHNFPWLEMVFTPKEQITPELMQQALAVIVDANYKERIECRDLLDQNQFKAVLRIDHHPNEDDLNTTHNFVDASYIAAAEQVVDLAVQAKWKLSPPAATALYLGIYTDSNRFLYSNTSWRTLYLGSMLYRAQANIAKIHDELNHTSLKDIQFKQYVFKNFQTFQNVIYFVADKKFQKKLKVTPLECARVNILANIEQFHIWLFFIEEGKNHYRVEFRSNGINVREVALKYGGGGHIQASGAVLKSKRDIIRVVQDCQKQIAV,0.75,-0.12493873660829995,s^(-1),wildtype,SABIO, +train_WT_idx003108,train,kcat,esmc,5,WT,3108,1.11.1.7,Armoracia rusticana,h2o2,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O,MLDQVCQLARNAGDAIMQVYDGTKPMDVVSKADNSPVTAADIAAHTVIMDGLRTLTPDVPVLSEEDPPGWEVRQHWQRYWLVDPLDGTKEFIKRNGEFTVNIALIDHGKPILGVVYAPVMNVMYSAAEGKAWKEECGVRKQIQVRDARPPLVVISRSHADAELKEYLQQLGEHQTTSIGSSLKFCLVAEGQAQLYPRFGPTNIWDTAAGHAVAAAAGAHVHDWQGKPLDYTPRESFLNPGFRVSIY,11.4,1.0569048513364727,s^(-1),wildtype,SABIO, +train_WT_idx003109,train,kcat,esmc,5,WT,3109,1.11.1.7,Armoracia rusticana,h2o2,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1OP(=O)(O)O,MLDQVCQLARNAGDAIMQVYDGTKPMDVVSKADNSPVTAADIAAHTVIMDGLRTLTPDVPVLSEEDPPGWEVRQHWQRYWLVDPLDGTKEFIKRNGEFTVNIALIDHGKPILGVVYAPVMNVMYSAAEGKAWKEECGVRKQIQVRDARPPLVVISRSHADAELKEYLQQLGEHQTTSIGSSLKFCLVAEGQAQLYPRFGPTNIWDTAAGHAVAAAAGAHVHDWQGKPLDYTPRESFLNPGFRVSIY,13.2,1.1205739312058498,s^(-1),wildtype,SABIO, +train_WT_idx003110,train,kcat,esmc,5,WT,3110,1.11.1.7,Armoracia rusticana,h2o2,Cc1ncc(COP(=O)(O)O)c(C=O)c1O,MARCERLRGAALRDVLGRAQGVLFDCDGVLWNGERAVPGAPELLERLARAGKAALFVSNNSRRARPELALRFARLGFGGLRAEQLFSSALCAARLLRQRLPGPPDAPGAVFVLGGEGLRAELRAAGLRLAGDPSAGDGAAPRVRAVLVGYDEHFSFAKLREACAHLRDPECLLVATDRDPWHPLSDGSRTPGTGSLAAAVETASGRQALVVGKPSPYMFECITENFSIDPARTLMVGDRLETDILFGHRCGMTTVLTLTGVSRLEEAQAYLAAGQHDLVPHYYVESIADLTEGLED,1.52,0.18184358794477257,s^(-1),wildtype,SABIO, +train_WT_idx003111,train,kcat,esmc,5,WT,3111,1.11.1.7,Armoracia rusticana,h2o2,Cc1ncc(COP(=O)(O)O)c(CO)c1O,MARCERLRGAALRDVLGRAQGVLFDCDGVLWNGERAVPGAPELLERLARAGKAALFVSNNSRRARPELALRFARLGFGGLRAEQLFSSALCAARLLRQRLPGPPDAPGAVFVLGGEGLRAELRAAGLRLAGDPSAGDGAAPRVRAVLVGYDEHFSFAKLREACAHLRDPECLLVATDRDPWHPLSDGSRTPGTGSLAAAVETASGRQALVVGKPSPYMFECITENFSIDPARTLMVGDRLETDILFGHRCGMTTVLTLTGVSRLEEAQAYLAAGQHDLVPHYYVESIADLTEGLED,1.25,0.09691001300805642,s^(-1),wildtype,SABIO, +train_WT_idx003113,train,kcat,esmc,5,WT,3113,1.11.1.7,Armoracia rusticana,h2o2,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,MALRVAAFDLDGVLALPSIAGVLRHTEEALALPRDFLLGAFQMKFPEGPTEQLMKGKITFSQWVPLMDESCRKSSKACGASLPENFSISEIFSQAMAARSINRPMLQAAAALKKKGFTTCIVTNNWLDDSDKRDILAQMMCELSQHFDFLIESCQVGMIKPEPQIYKFVLDTLKAKPNEVVFLDDFGSNLKPARDMGMVTILVRDTASALRELEKVTGTQFPEAPLPVPCSPNDVSHGYVTVKPGIRLHFVEMGSGPAICLCHGFPESWFSWRYQIPALAQAGFRVLAIDMKGYGDSSSPPEIEEYAMELLCEEMVTFLNKLGIPQAVFIGHDWAGVLVWNMALFHPERVRAVASLNTPLMPPNPEVSPMEVIRSIPVFNYQLYFQEPGVAEAELEKNMSRTFKSFFRTSDDMGLLTVNKATEMGGILVGTPEDPKVSKITTEEEIEYYIQQFKKSGFRGPLNWYRNTERNWKWSCKALGRKILVPALMVTAEKDIVLRPEMSKNMENWIPFLKRGHIEDCGHWTQIEKPAEVNQILIKWLKTEIQNPSVTSKI,0.84,-0.07572071393811836,s^(-1),wildtype,SABIO, +train_WT_idx003114,train,kcat,esmc,5,WT,3114,1.11.1.7,Armoracia rusticana,h2o2,CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)O,MTLRAAVFDLDGVLALPAVFGVLGRTEEALALPRGLLNDAFQKGGPEGATTRLMKGEITLSQWIPLMEENCRKCSETAKVCLPKNFSIKEIFDKAISARKINRPMLQAALMLRKKGFTTAILTNTWLDDRAERDGLAQLMCELKMHFDFLIESCQVGMVKPEPQIYKFLLDTLKASPSEVVFLDDIGANLKPARDLGMVTILVQDTDTALKELEKVTGIQLLNTPAPLPTSCNPSDMSHGYVTVKPRVRLHFVELGSGPAVCLCHGFPESWYSWRYQIPALAQAGYRVLAMDMKGYGESSAPPEIEEYCMEVLCKEMVTFLDKLGLSQAVFIGHDWGGMLVWYMALFYPERVRAVASLNTPFIPANPNMSPLESIKANPVFDYQLYFQEPGVAEAELEQNLSRTFKSLFRASDESVLSMHKVCEAGGLFVNSPEEPSLSRMVTEEEIQFYVQQFKKSGFRGPLNWYRNMERNWKWACKSLGRKILIPALMVTAEKDFVLVPQMSQHMEDWIPHLKRGHIEDCGHWTQMDKPTEVNQILIKWLDSDARNPPVVSKM,0.167,-0.7772835288524167,s^(-1),wildtype,SABIO, +train_WT_idx003115,train,kcat,esmc,5,WT,3115,1.11.1.7,Armoracia rusticana,h2o2,[Mg+2],MTLRAAVFDLDGVLALPAVFGVLGRTEEALALPRGLLNDAFQKGGPEGATTRLMKGEITLSQWIPLMEENCRKCSETAKVCLPKNFSIKEIFDKAISARKINRPMLQAALMLRKKGFTTAILTNTWLDDRAERDGLAQLMCELKMHFDFLIESCQVGMVKPEPQIYKFLLDTLKASPSEVVFLDDIGANLKPARDLGMVTILVQDTDTALKELEKVTGIQLLNTPAPLPTSCNPSDMSHGYVTVKPRVRLHFVELGSGPAVCLCHGFPESWYSWRYQIPALAQAGYRVLAMDMKGYGESSAPPEIEEYCMEVLCKEMVTFLDKLGLSQAVFIGHDWGGMLVWYMALFYPERVRAVASLNTPFIPANPNMSPLESIKANPVFDYQLYFQEPGVAEAELEQNLSRTFKSLFRASDESVLSMHKVCEAGGLFVNSPEEPSLSRMVTEEEIQFYVQQFKKSGFRGPLNWYRNMERNWKWACKSLGRKILIPALMVTAEKDFVLVPQMSQHMEDWIPHLKRGHIEDCGHWTQMDKPTEVNQILIKWLDSDARNPPVVSKM,0.125,-0.9030899869919435,s^(-1),wildtype,SABIO, +train_WT_idx003116,train,kcat,esmc,5,WT,3116,1.11.1.7,Armoracia rusticana,h2o2,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O)O,MTLRAAVFDLDGVLALPAVFGVLGRTEEALALPRGLLNDAFQKGGPEGATTRLMKGEITLSQWIPLMEENCRKCSETAKVCLPKNFSIKEIFDKAISARKINRPMLQAALMLRKKGFTTAILTNTWLDDRAERDGLAQLMCELKMHFDFLIESCQVGMVKPEPQIYKFLLDTLKASPSEVVFLDDIGANLKPARDLGMVTILVQDTDTALKELEKVTGIQLLNTPAPLPTSCNPSDMSHGYVTVKPRVRLHFVELGSGPAVCLCHGFPESWYSWRYQIPALAQAGYRVLAMDMKGYGESSAPPEIEEYCMEVLCKEMVTFLDKLGLSQAVFIGHDWGGMLVWYMALFYPERVRAVASLNTPFIPANPNMSPLESIKANPVFDYQLYFQEPGVAEAELEQNLSRTFKSLFRASDESVLSMHKVCEAGGLFVNSPEEPSLSRMVTEEEIQFYVQQFKKSGFRGPLNWYRNMERNWKWACKSLGRKILIPALMVTAEKDFVLVPQMSQHMEDWIPHLKRGHIEDCGHWTQMDKPTEVNQILIKWLDSDARNPPVVSKM,0.25,-0.6020599913279624,s^(-1),wildtype,SABIO, +train_WT_idx003117,train,kcat,esmc,5,WT,3117,1.11.1.7,Armoracia rusticana,h2o2,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,MTAVNIWKPEDNIPREILAILSKPHPNYQLAFLNIIQLLKTQRRTGWVDHGIDPCESISDHMYRMGLTTMLITDKNVDRNKCIRIALVHDFAESLVGDITPNDPMTKEEKHRREFETVKYLCESIIRPCSESASREILDDWLAYEKQTCLEGRYVKDIDKYEMLVQCFEYEQKYNGKKDLKQFLGAINDIKTDEVKKWTQSLLEDRQAFFDSLKE,3.48,0.541579243946581,s^(-1),wildtype,SABIO, +train_WT_idx003118,train,kcat,esmc,5,WT,3118,1.11.1.7,Armoracia rusticana,h2o2,Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1,MTAVNIWKPEDNIPREILAILSKPHPNYQLAFLNIIQLLKTQRRTGWVDHGIDPCESISDHMYRMGLTTMLITDKNVDRNKCIRIALVHDFAESLVGDITPNDPMTKEEKHRREFETVKYLCESIIRPCSESASREILDDWLAYEKQTCLEGRYVKDIDKYEMLVQCFEYEQKYNGKKDLKQFLGAINDIKTDEVKKWTQSLLEDRQAFFDSLKE,1.0,0.0,s^(-1),wildtype,SABIO, +train_WT_idx003119,train,kcat,esmc,5,WT,3119,1.11.1.7,Armoracia rusticana,h2o2,[Co+2],MTAVNIWKPEDNIPREILAILSKPHPNYQLAFLNIIQLLKTQRRTGWVDHGIDPCESISDHMYRMGLTTMLITDKNVDRNKCIRIALVHDFAESLVGDITPNDPMTKEEKHRREFETVKYLCESIIRPCSESASREILDDWLAYEKQTCLEGRYVKDIDKYEMLVQCFEYEQKYNGKKDLKQFLGAINDIKTDEVKKWTQSLLEDRQAFFDSLKE,0.28,-0.5528419686577808,s^(-1),wildtype,SABIO, +train_WT_idx003120,train,kcat,esmc,5,WT,3120,1.11.1.7,Armoracia rusticana,h2o2,C[n+]1cn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c2[nH]c(=N)nc(O)c21,MAEEVSTLMKATVLMRQPGRVQEIVGALRKGGGDRLQVISDFDMTLSRFAYNGKRCPSSYNILDNSKIISEECRKELTALLHHYYPIEIDPHRTVKEKLPHMVEWWTKAHNLLCQQKIQKFQIAQVVRESNAMLREGYKTFFNTLYHNNIPLFIFSAGIGDILEEIIRQMKVFHPNIHIVSNYMDFNEDGFLQGFKGQLIHTYNKNSSACENSGYFQQLEGKTNVILLGDSIGDLTMADGVPGVQNILKIGFLNDKVEERRERYMDSYDIVLEKDETLDVVNGLLQHILCQGVQLEMQGP,0.24,-0.619788758288394,s^(-1),wildtype,SABIO, +train_WT_idx003121,train,kcat,esmc,5,WT,3121,1.11.1.7,Armoracia rusticana,h2o2,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,MAEEVSTLMKATVLMRQPGRVQEIVGALRKGGGDRLQVISDFDMTLSRFAYNGKRCPSSYNILDNSKIISEECRKELTALLHHYYPIEIDPHRTVKEKLPHMVEWWTKAHNLLCQQKIQKFQIAQVVRESNAMLREGYKTFFNTLYHNNIPLFIFSAGIGDILEEIIRQMKVFHPNIHIVSNYMDFNEDGFLQGFKGQLIHTYNKNSSACENSGYFQQLEGKTNVILLGDSIGDLTMADGVPGVQNILKIGFLNDKVEERRERYMDSYDIVLEKDETLDVVNGLLQHILCQGVQLEMQGP,6.2,0.7923916894982539,s^(-1),wildtype,SABIO, +train_WT_idx003122,train,kcat,esmc,5,WT,3122,1.11.1.7,Armoracia rusticana,h2o2,C[n+]1cn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c2[nH]c(=N)nc(O)c21,MGFDEKREPTGGRLRLQDIPALTQDHCRMRDPAEVERIINEFVIGGPERMQIVSDFDYTITKQRTEDGGAVPSSFGIFNACQSLPENFKAETDKLYHKYRPIEIDPHMPIAEKVQYMIEWWTKSGELTSGFPFDQSEIDQIASKYTHALRDRTHEFFADLQRLGIPTLVFSAGLGNSVVSVLRQANVLHPNVKVVSNFLQFRDGLLDGFQQPMIHTFNKNETVLNETSEYYDLVHTRDHIIVMGDSIGDADMASGVPASSHIMKIGFLFDHVEANMKKYMDTFDIVLVDDQTMDVPRTLLSLIEKQHKLNLEAPKQSSL,6.3,0.7993405494535817,s^(-1),wildtype,SABIO, +train_WT_idx003125,train,kcat,esmc,5,WT,3125,1.11.1.7,Armoracia rusticana,h2o2,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,MAAPPQPVTHLIFDMDGLLLDTERLYSVVFQEICNRYDKKYSWDVKSLVMGKKALEAAQIIIDVLQLPMSKEELVEESQTKLKEVFPTAALMPGAEKLIIHLRKHGIPFALATSSGSASFDMKTSRHKEFFSLFSHIVLGDDPEVQHGKPDPDIFLACAKRFSPPPAMEKCLVFEDAPNGVEAALAAGMQVVMVPDGNLSRDLTTKATLVLNSLQDFQPELFGLPSYE,0.41,-0.38721614328026455,s^(-1),wildtype,SABIO, +train_WT_idx003126,train,kcat,esmc,5,WT,3126,1.11.1.7,Armoracia rusticana,h2o2,Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C,MAAPPQPVTHLIFDMDGLLLDTERLYSVVFQEICNRYDKKYSWDVKSLVMGKKALEAAQIIIDVLQLPMSKEELVEESQTKLKEVFPTAALMPGAEKLIIHLRKHGIPFALATSSGSASFDMKTSRHKEFFSLFSHIVLGDDPEVQHGKPDPDIFLACAKRFSPPPAMEKCLVFEDAPNGVEAALAAGMQVVMVPDGNLSRDLTTKATLVLNSLQDFQPELFGLPSYE,0.04,-1.3979400086720375,s^(-1),wildtype,SABIO, +train_WT_idx003127,train,kcat,esmc,5,WT,3127,1.11.1.7,Armoracia rusticana,h2o2,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O,MANIDLHFHSRTSDGALTPTEVIDRAAARAPALLALTDHDCTGGLAEAAAAAARRGIPFLNGVEVSVSWGRHTVHIVGLGIDPAEPALAAGLKSIREGRLERARQMGASLEAAGIAGCFDGAMRWCDNPEMISRTHFARHLVDSGAVKDMRTVFRKYLTPGKPGYVSHQWASLEDAVGWIVGAGGMAVIAHPGRYDMGRTLIERLILDFQAAGGQGIEVASGSHSLDDMHKFALHADRHGLYASSGSDFHAPGEGGRDVGHTEDLPPICRPIWRELEARILRPAD,22.0,1.3424226808222062,s^(-1),wildtype,SABIO, +train_WT_idx003128,train,kcat,esmc,5,WT,3128,1.11.1.7,Armoracia rusticana,h2o2,O=c1nc(O)ccn1[C@H]1C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O1,MANIDLHFHSRTSDGALTPTEVIDRAAARAPALLALTDHDCTGGLAEAAAAAARRGIPFLNGVEVSVSWGRHTVHIVGLGIDPAEPALAAGLKSIREGRLERARQMGASLEAAGIAGCFDGAMRWCDNPEMISRTHFARHLVDSGAVKDMRTVFRKYLTPGKPGYVSHQWASLEDAVGWIVGAGGMAVIAHPGRYDMGRTLIERLILDFQAAGGQGIEVASGSHSLDDMHKFALHADRHGLYASSGSDFHAPGEGGRDVGHTEDLPPICRPIWRELEARILRPAD,5.2,0.7160033436347992,s^(-1),wildtype,SABIO, +train_WT_idx003129,train,kcat,esmc,5,WT,3129,1.11.1.7,Armoracia rusticana,h2o2,O=[N+]([O-])c1ccc(OP(=O)(O)Oc2ccc([N+](=O)[O-])cc2)cc1,MKIGIMSDTHDHLPNIRKAIEIFNDENVETVIHCGDFVSLFVIKEFENLNANIIATYGNNDGERCKLKEWLKDINEENIIDDFISVEIDDLKFFITHGHHQSVLEMAIKSGLYDVVIYGHTHERVFEEVDDVLVINPGECCGYLTGIPTIGILDTEKKEYREIVLE,105.7,2.024074987307426,s^(-1),wildtype,SABIO, +train_WT_idx003134,train,kcat,esmc,5,WT,3134,1.11.1.7,Armoracia rusticana,h2o2,O=[N+]([O-])c1ccc(OP(=O)(O)Oc2ccc([N+](=O)[O-])cc2)cc1,MNLLSLLLILLGIILGVVGGYVVARNLLLQKQSQARQTAEDIVNQAHKEADNIKKEKLLEAKEENQILREQTEAELRERRSELQRQETRLLQKEENLERKSDLLDKKDEILEQKESKIEEKQQQVDAKESSVQTLIMKHEQELERISGLTQEEAINEQLQRVEEELSQDIAVLVKEKEKEAKEKVDKTAKELLATAVQRLAADHTSESTVSVVNLPNDEMKGRIIGREGRNIRTLETLTGIDLIIDDTPEAVILSGFDPIRREIARTALVNLVSDGRIHPGRIEDMVEKARKEVDDIIREAGEQATFEVNAHNMHPDLVKIVGRLNYRTSYGQNVLKHSIEVAHLASMLAAELGEDETLAKRAGLLHDVGKAIDHEVEGSHVEIGVELAKKYGENETVINAIHSHHGDVEPTSIISILVAAADALSAARPGARKETLENYIRRLERLETLSESYDGVEKAFAIQAGREIRVIVSPEEIDDLKSYRLARDIKNQIEDELQYPGHIKVTVVRETRAVEYAK,0.73,-0.1366771398795441,s^(-1),wildtype,SABIO, +train_WT_idx003135,train,kcat,esmc,5,WT,3135,1.11.1.7,Armoracia rusticana,h2o2,O=[N+]([O-])c1ccc(OP(=O)(O)Oc2ccc([N+](=O)[O-])cc2)cc1,MMQVYHLSHIDLDGYACQLVSKQFFKNIQCYNANYGREVSARIYEILNAIAQSKESEFLILVSDLNLNLNEAEYLQDKIQEHRLQNKNIQIQLLDHHISGKEVAESFHWYFLDINRCATKIVYEFLKKHYAILEPKNTTWLEPLVEMVNSVDIWDTQGYGFELGKVCMRMINQSSELNRFMFDDENRNYKLKLLEEVKNYLFLENAPVAYDNDLFKLKKIALGGDPDAETMDNISSNAQTHLLSLKKHDCSVYYQDKKGFLSYSMGGISVLANLFLTQNPDFDFYMDVNAKGNVSLRANGNCDVCELSQMCFNGGGHRNASGGKIDGFRESFNYRDIKEQIEEIFNNA,18.08333,1.257278407746615,s^(-1),wildtype,SABIO, +train_WT_idx003137,train,kcat,esmc,5,WT,3137,1.11.1.7,Armoracia rusticana,h2o2,N=c1nc(O)c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3O)c2[nH]1,MMQVYHLSHIDLDGYACQLVSKQFFKNIQCYNANYGREVSARIYEILNAIAQSKESEFLILVSDLNLNLNEAEYLQDKIQEHRLQNKNIQIQLLDHHISGKEVAESFHWYFLDINRCATKIVYEFLKKHYAILEPKNTTWLEPLVEMVNSVDIWDTQGYGFELGKVCMRMINQSSELNRFMFDDENRNYKLKLLEEVKNYLFLENAPVAYDNDLFKLKKIALGGDPDAETMDNISSNAQTHLLSLKKHDCSVYYQDKKGFLSYSMGGISVLANLFLTQNPDFDFYMDVNAKGNVSLRANGNCDVCELSQMCFNGGGHRNASGGKIDGFRESFNYRDIKEQIEEIFNNA,15.95,1.2027606873932,s^(-1),wildtype,SABIO, +train_WT_idx003138,train,kcat,esmc,5,WT,3138,1.11.1.7,Armoracia rusticana,h2o2,Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O,MDGNAPEPRYWEKMRLVAEVLKAVEGPIYIATHVDPDGDAIGSSLGLYRALKALGKEAYWVADPPRFLRFLPKEEEYSDPVEKLPPGATLVALDSAEPSRVVGVPVEGFVINIDHHGTNPRFGHLHVVDPSKAATAQMVKDLIDLLGVEWTAEIATPVLTGILTDTGNFRFANTTPEVLRVAAELLGYGVKLAELTDRLQFRPPSYFRLMGQVLSTVAFHFGGLLVTAHLPEDAGAEEDSDDFVGLIRYVEGSVVSVFLRKREEGVKVSIRSRGGVSAQNIALKLGGGGHVPAAGATLKGLDLDQAYERVLEAVREELTRAGYL,0.0035,-2.4559319556497243,s^(-1),wildtype,SABIO, +train_WT_idx003140,train,kcat,esmc,5,WT,3140,1.11.1.7,Armoracia rusticana,h2o2,[Zn+2],MKKKVLALAAAITVVAPLQSVAFAHENDGGSKIKIVHRWSAEDKHKEGVNSHLWIVNRAIDIMSRNTTLVKQDRVAQLNEWRTELENGIYAADYENPYYDNSTFASHFYDPDNGKTYIPFAKQAKETGAKYFKLAGESYKNKDMKQAFFYLGLSLHYLGDVNQPMHAANFTNLSYPQGFHSKYENFVDTIKDNYKVTDGNGYWNWKGTNPEEWIHGAAVVAKQDYSGIVNDNTKDWFVKAAVSQEYADKWRAEVTPMTGKRLMDAQRVTAGYIQLWFDTYGDR,540.0,2.7323937598229686,s^(-1),wildtype,SABIO, +train_WT_idx003142,train,kcat,esmc,5,WT,3142,1.11.1.7,Armoracia rusticana,h2o2,Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O,MGSGSSSYRPKAIYLDIDGRIQKVIFSKYCNSSDIMDLFCIATGLPRNTTISLLTTDDAMVSIDPTMPANSERTPYKVRPVAIKQLSAGVEDKRTTSRGQSAERPLRDRRVVGLEQPRREGAFESGQVEPRPREPQGCYQEGQRIPPEREELIQSVLAQVAEQFSRAFKINELKAEVANHLAVLEKRVELEGLKVVEIEKCKSDIKKMREELAARSSRTNCPCKYSFLDNHKKLTPRRDVPTYPKYLLSPETIEALRKPTFDVWLWEPNEMLSCLEHMYHDLGLVRDFSINPVTLRRWLFCVHDNYRNNPFHNFRHCFCVAQMMYSMVWLCSLQEKFSQTDILILMTAAICHDLDHPGYNNTYQINARTELAVRYNDISPLENHHCAVAFQILAEPECNIFSNIPPDGFKQIRQGMITLILATDMARHAEIMDSFKEKMENFDYSNEEHMTLLKMILIKCCDISNEVRPMEVAEPWVDCLLEEYFMQSDREKSEGLPVAPFMDRDKVTKATAQIGFIKFVLIPMFETVTKLFPMVEEIMLQPLWESRDRYEELKRIDDAMKELQKKTDSLTSGATEKSRERSRDVKNSEGDCA,2.37,0.37474834601010387,s^(-1),wildtype,SABIO, +train_WT_idx003143,train,kcat,esmc,5,WT,3143,1.11.1.7,Armoracia rusticana,h2o2,N=c1nc(O)c2ncn([C@@H]3O[C@H](CO)[C@H]4OP(=O)(O)O[C@H]43)c2[nH]1,MKIYLVGGAVRDALLGLPVKDRDWVVVGSTPQEMLDAGYQQVGRDFPVFLHPQTHEEYALARTERKSGSGYTGFTCYAAPDVTLEDDLKRRDLTINALAQDDNGEIIDPYNGLGDLQNRLLRHVSPAFGEDPLRVLRVARFAARYAHLGFRIADETLALMREMTHAGELEHLTPERVWKETESALTTRNPQVFFQVLRDCGALRVLFPEIDALFGVPAPAKWHPEIDTGIHTLMTLSMAAMLSPQVDVRFATLCHDLGKGLTPPELWPRHHGHGPAGVKLVEQLCQRLRVPNEIRDLARLVAEFHDLIHTFPMLNPKTIVKLFDSIDAWRKPQRVEQLALTSEADVRGRTGFESADYPQGRWLREAWEVAQSVPTKAVVEAGFKGVEIREELTRRRIAAVASWKEQRCPKPE,1.97,0.2944662261615929,s^(-1),wildtype,SABIO, +train_WT_idx003145,train,kcat,esmc,5,WT,3145,1.11.1.7,Armoracia rusticana,h2o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s^(-1),wildtype,SABIO, +train_WT_idx003146,train,kcat,esmc,5,WT,3146,1.11.1.7,Armoracia rusticana,h2o2,[Ca+2],MTSRYRSSEAHQGLASFSPRRRTVVKAAAATAVLAGPLAAALPARATTGTPAFLHGVASGDPLPDGVLLWTRVTPTADATPGSGLGPDTEVGWTVATDKAFTNVVAKGSTTATAASDHTVKADIRGLAPATDHWFRFSAGGTDSPAGRARTAPAADAAVAGLRFGVVSCANWEAGYFAAYRHLAARGDLDAWLHLGDYIYEYGAGEYGTRGTSVRSHAPAHEILTLADYRVRHGRYKTDPDLQALHAAAPVVAIWDDHEIANDTWSGGAENHTEGVEGAWAARQAAAKQAYFEWMPVRPAIAGTTYRRLRFGKLADLSLLDLRSFRAQQVSLGDGDVDDPDRTLTGRAQLDWLKAGLKSSDTTWRLVGNSVMIAPFAIGSLSAELLKPLAKLLGLPQEGLAVNTDQWDGYTDDRRELLAHLRSNAIRNTVFLTGDIHMAWANDVPVNAGTYPLSASAATEFVVTSVTSDNLDDLVKVPEGTVSALASPVIRAANRHVHWVDTDRHGYGVLDITAERAQMDYYVLSDRTQAGATASWSRSYRTRSGTQRVERTYDPE,1.9,0.2787536009528289,s^(-1),wildtype,SABIO, +train_WT_idx003147,train,kcat,esmc,5,WT,3147,1.11.1.7,Armoracia rusticana,h2o2,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,MTSRYRSSEAHQGLASFSPRRRTVVKAAAATAVLAGPLAAALPARATTGTPAFLHGVASGDPLPDGVLLWTRVTPTADATPGSGLGPDTEVGWTVATDKAFTNVVAKGSTTATAASDHTVKADIRGLAPATDHWFRFSAGGTDSPAGRARTAPAADAAVAGLRFGVVSCANWEAGYFAAYRHLAARGDLDAWLHLGDYIYEYGAGEYGTRGTSVRSHAPAHEILTLADYRVRHGRYKTDPDLQALHAAAPVVAIWDDHEIANDTWSGGAENHTEGVEGAWAARQAAAKQAYFEWMPVRPAIAGTTYRRLRFGKLADLSLLDLRSFRAQQVSLGDGDVDDPDRTLTGRAQLDWLKAGLKSSDTTWRLVGNSVMIAPFAIGSLSAELLKPLAKLLGLPQEGLAVNTDQWDGYTDDRRELLAHLRSNAIRNTVFLTGDIHMAWANDVPVNAGTYPLSASAATEFVVTSVTSDNLDDLVKVPEGTVSALASPVIRAANRHVHWVDTDRHGYGVLDITAERAQMDYYVLSDRTQAGATASWSRSYRTRSGTQRVERTYDPE,0.7,-0.15490195998574322,s^(-1),wildtype,SABIO, +train_WT_idx003148,train,kcat,esmc,5,WT,3148,1.11.1.7,Armoracia rusticana,h2o2,O=[N+]([O-])c1ccc(OP(=O)(O)Oc2ccc([N+](=O)[O-])cc2)cc1,MTSRYRSSEAHQGLASFSPRRRTVVKAAAATAVLAGPLAAALPARATTGTPAFLHGVASGDPLPDGVLLWTRVTPTADATPGSGLGPDTEVGWTVATDKAFTNVVAKGSTTATAASDHTVKADIRGLAPATDHWFRFSAGGTDSPAGRARTAPAADAAVAGLRFGVVSCANWEAGYFAAYRHLAARGDLDAWLHLGDYIYEYGAGEYGTRGTSVRSHAPAHEILTLADYRVRHGRYKTDPDLQALHAAAPVVAIWDDHEIANDTWSGGAENHTEGVEGAWAARQAAAKQAYFEWMPVRPAIAGTTYRRLRFGKLADLSLLDLRSFRAQQVSLGDGDVDDPDRTLTGRAQLDWLKAGLKSSDTTWRLVGNSVMIAPFAIGSLSAELLKPLAKLLGLPQEGLAVNTDQWDGYTDDRRELLAHLRSNAIRNTVFLTGDIHMAWANDVPVNAGTYPLSASAATEFVVTSVTSDNLDDLVKVPEGTVSALASPVIRAANRHVHWVDTDRHGYGVLDITAERAQMDYYVLSDRTQAGATASWSRSYRTRSGTQRVERTYDPE,0.67,-0.17392519729917355,s^(-1),wildtype,SABIO, +train_WT_idx003149,train,kcat,esmc,5,WT,3149,1.11.1.7,Armoracia rusticana,h2o2,CCCCCCCCCCCCCCCC/C=C\OC[C@@H](O)COP(=O)(O)OCCN,MHPMRRAVVLVVTVALVLAFPGPAAGETTRTTDNPWLDARVLNMAHAGGENEAPANTLYAFKRAVKLGANMLELDVQSTKDDQLVVIHNATVDQTTDGTGKVRDLTFEQVHELDAAYNFIPGRHAVPGEPPESYPLRGVRTGEKKPPPGYQPSDFAIPKLADVLEAFPRTPINIEIKGTSDADIPSFLHNAKLLARLLKKTGRTDFIVTSFNDLAVAKFHLLAPDIPIAPGMAGLAAYFLLGVKPMHGTVALQIPVRYQGLEIATPEFIRRAHADGYAVHVWFSGTAPDDEATYNRIIDSCADGLMPAYPALLERILDERGIERPGRPGVDPCG,4.51,0.6541765418779605,s^(-1),wildtype,SABIO, +train_WT_idx003150,train,kcat,esmc,5,WT,3150,1.11.1.7,Armoracia rusticana,h2o2,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](OP(=O)(O)OP(=O)(O)O)[C@H]3O)c2[nH]1,MTAQRSTTNPVLEPLVAVHREIYPKADLSILQRAYEVADQRHASQLRQSGDPYITHPLAVANILAELGMDTTTLVAALLHDTVEDTGYTLEALTEEFGEEVGHLVDGVTKLDRVVLGSAAEGETIRKMITAMARDPRVLVIKVADRLHNMRTMRFLPPEKQARKARETLEVIAPLAHRLGMASVKWELEDLSFAILHPKKYEEIVRLVAGRAPSRDTYLAKVRAEIVNTLTASKIKATVEGRPKHYWSIYQKMIVKGRDFDDIHDLVGVRILCDEIRDCYAAVGVVHSLWQPMAGRFKDYIAQPRYGVYQSLHTTVVGPEGKPLEVQIRTRDMHRTAEYGIAAHWRYKEAKGRNGVLHPHAAAEIDDMAWMRQLLDWQREAADPGEFLESLRYDLAVQEIFVFTPKGDVITLPTGSTPVDFAYAVHTEVGHRCIGARVNGRLVALERKLENGEVVEVFTSKAPNAGPSRDWQQFVVSPRAKTKIRQWFAKERREEALETGKDAMAREVRRGGLPLQRLVNGESMAAVARELHYADVSALYTAIGEGHVSAKHVVQRLLAELGGIDQAEEELAERSTPATMPRRPRSTDDVGVSVPGAPGVLTKLAKCCTPVPGDVIMGFVTRGGGVSVHRTDCTNAASLQQQAERIIEVLWAPSPSSVFLVAIQVEALDRHRLLSDVTRALADEKVNILSASVTTSGDRVAISRFTFEMGDPKHLGHLLNAVRNVEGVYDVYRVTSAA,2.91,0.4638929889859073,s^(-1),wildtype,SABIO, +train_WT_idx003151,train,kcat,esmc,5,WT,3151,1.11.1.7,Armoracia rusticana,h2o2,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](OP(=O)(O)OP(=O)(O)O)[C@H]3O)c2[nH]1,MTAQRSTTNPVLEPLVAVHREIYPKADLSILQRAYEVADQRHASQLRQSGDPYITHPLAVANILAELGMDTTTLVAALLHDTVEDTGYTLEALTEEFGEEVGHLVDGVTKLDRVVLGSAAEGETIRKMITAMARDPRVLVIKVADRLHNMRTMRFLPPEKQARKARETLEVIAPLAHRLGMASVKWELEDLSFAILHPKKYEEIVRLVAGRAPSRDTYLAKVRAEIVNTLTASKIKATVEGRPKHYWSIYQKMIVKGRDFDDIHDLVGVRILCDEIRDCYAAVGVVHSLWQPMAGRFKDYIAQPRYGVYQSLHTTVVGPEGKPLEVQIRTRDMHRTAEYGIAAHWRYKEAKGRNGVLHPHAAAEIDDMAWMRQLLDWQREAADPGEFLESLRYDLAVQEIFVFTPKGDVITLPTGSTPVDFAYAVHTEVGHRCIGARVNGRLVALERKLENGEVVEVFTSKAPNAGPSRDWQQFVVSPRAKTKIRQWFAKERREEALETGKDAMAREVRRGGLPLQRLVNGESMAAVARELHYADVSALYTAIGEGHVSAKHVVQRLLAELGGIDQAEEELAERSTPATMPRRPRSTDDVGVSVPGAPGVLTKLAKCCTPVPGDVIMGFVTRGGGVSVHRTDCTNAASLQQQAERIIEVLWAPSPSSVFLVAIQVEALDRHRLLSDVTRALADEKVNILSASVTTSGDRVAISRFTFEMGDPKHLGHLLNAVRNVEGVYDVYRVTSAA,2.97,0.4727564493172124,s^(-1),wildtype,SABIO, +train_WT_idx003152,train,kcat,esmc,5,WT,3152,1.11.1.7,Armoracia rusticana,h2o2,CCOP(=O)(OCC)Oc1ccc([N+](=O)[O-])cc1,MQTRRVVLKSAAAAGTLLGGLAGCASVAGSIGTGDRINTVRGPITISEAGFTLTHEHICGSSAGFLRAWPEFFGSRKALAEKAVRGLRRARAAGVRTIVDVSTFDIGRDVSLLAEVSRAADVHIVAATGLWFDPPLSMRLRSVEELTQFFLREIQYGIEDTGIRAGIIKVATTGKATPFQELVLKAAARASLATGVPVTTHTAASQRDGEQQAAIFESEGLSPSRVCIGHSDDTDDLSYLTALAARGYLIGLDHIPHSAIGLEDNASASALLGIRSWQTRALLIKALIDQGYMKQILVSNDWLFGFSSYVTNIMDVMDRVNPDGMAFIPLRVIPFLREKGVPQETLAGITVTNPARFLSPTLRAS,9150.0,3.9614210940664485,s^(-1),wildtype,SABIO, +train_WT_idx003153,train,kcat,esmc,5,WT,3153,1.11.1.7,Armoracia rusticana,h2o2,CCOP(=O)(OCC)Oc1ccc([N+](=O)[O-])cc1,MAKLIALTLLGMGLALFRNHQSSYQTRLNALREVQPVELPNCNLVKGIETGSEDLEILPNGLAFISSGLKYPGIKSFNPNSPGKILLMDLNEEDPTVLELGITGSKFDVSSFNPHGISTFTDEDNAMYLLVVNHPDAKSTVELFKFQEEEKSLLHLKTIRHKLLPNLNDIVAVGPEHFYGTNDHYFLDPYLQSWEMYLGLAWSYVVYYSPSEVRVVAEGFDFANGINISPDGKYVYIAELLAHKIHVYEKHANWTLTPLKSLDFNTLVDNISVDPETGDLWVGCHPNGMKIFFYDSENPPASEVLRIQNILTEEPKVTQVYAENGTVLQGSTVASVYKGKLLIGTVFHKALYCEL,5.0,0.6989700043360189,s^(-1),wildtype,SABIO, +train_WT_idx003154,train,kcat,esmc,5,WT,3154,1.11.1.7,Armoracia rusticana,h2o2,CC(C)OP(=O)(F)OC(C)C,MEIPVIEPLFTKVTEDIPGAEGPVFDKNGDFYIVAPEVEVNGKPAGEILRIDLKTGKKTVICKPEVNGYGGIPAGCQCDRDANQLFVADMRLGLLVVQTDGTFEEIAKKDSEGRRMQGCNDCAFDYEGNLWITAPAGEVAPADYTRSMQEKFGSIYCFTTDGQMIQVDTAFQFPNGIAVRHMNDGRPYQLIVAETPTKKLWSYDIKGPAKIENKKVWGHIPGTHEGGADGMDFDEDNNLLVANWGSSHIEVFGPDGGQPKMRIRCPFEKPSNLHFKPQTKTIFVTEHENNAVWKFEWQRNGKKQYCETLKFGIF,1218.6,3.0858611737884503,s^(-1),wildtype,SABIO, +train_WT_idx003155,train,kcat,esmc,5,WT,3155,1.11.1.7,Armoracia rusticana,h2o2,O=CCP(=O)(O)O,MKIEAVIFDWAGTTVDYGCFAPLEVFMEIFHKRGVAITAEEARKPMGLLKIDHVRALTEMPRIASEWNRVFRQLPTEADIQEMYEEFEEILFAILPRYASPINGVKEVIASLRERGIKIGSTTGYTREMMDIVAKEAALQGYKPDFLVTPDDVPAGRPYPWMCYKNAMELGVYPMNHMIKVGDTVSDMKEGRNAGMWTVGVILGSSELGLTEEEVENMDSVELREKIEVVRNRFVENGAHFTIETMQELESVMEHIEKQELIIS,15.0,1.1760912590556813,s^(-1),wildtype,SABIO, +train_WT_idx003156,train,kcat,esmc,5,WT,3156,1.11.1.7,Armoracia rusticana,h2o2,O=C(O)C(=O)CP(=O)(O)O,MTKNQALRAALDSGRLFTAMAAHNPLVAKLAEQAGFGGIWGSGFELSASYAVPDANILSMSTHLEMMRAIASTVSIPLIADIDTGFGNAVNVHYVVPQYEAAGASAIVMEDKTFPKDTSLRTDGRQELVRIEEFQGKIAAATAARADRDFVVIARVEALIAGLGQQEAVRRGQAYEEAGADAILIHSRQKTPDEILAFVKSWPGKVPLVLVPTAYPQLTEADIAALSKVGIVIYGNHAIRAAVGAVREVFARIRRDGGIREVDAALPSVKEIIELQGDERMRAVEARYLK,105.0,2.0211892990699383,s^(-1),wildtype,SABIO, +train_WT_idx003158,train,kcat,esmc,5,WT,3158,1.11.1.7,Armoracia rusticana,h2o2,O=C([O-])C(=O)[O-],MTKNQALRAALDSGRLFTAMAAHNPLVAKLAEQAGFGGIWGSGFELSASYAVPDANILSMSTHLEMMRAIASTVSIPLIADIDTGFGNAVNVHYVVPQYEAAGASAIVMEDKTFPKDTSLRTDGRQELVRIEEFQGKIAAATAARADRDFVVIARVEALIAGLGQQEAVRRGQAYEEAGADAILIHSRQKTPDEILAFVKSWPGKVPLVLVPTAYPQLTEADIAALSKVGIVIYGNHAIRAAVGAVREVFARIRRDGGIREVDAALPSVKEIIELQGDERMRAVEARYLK,105.0,2.0211892990699383,s^(-1),wildtype,SABIO, +train_WT_idx003159,train,kcat,esmc,5,WT,3159,1.11.1.7,Armoracia rusticana,h2o2,O=C(O)C(=O)CS(=O)(=O)O,MTKNQALRAALDSGRLFTAMAAHNPLVAKLAEQAGFGGIWGSGFELSASYAVPDANILSMSTHLEMMRAIASTVSIPLIADIDTGFGNAVNVHYVVPQYEAAGASAIVMEDKTFPKDTSLRTDGRQELVRIEEFQGKIAAATAARADRDFVVIARVEALIAGLGQQEAVRRGQAYEEAGADAILIHSRQKTPDEILAFVKSWPGKVPLVLVPTAYPQLTEADIAALSKVGIVIYGNHAIRAAVGAVREVFARIRRDGGIREVDAALPSVKEIIELQGDERMRAVEARYLK,105.0,2.0211892990699383,s^(-1),wildtype,SABIO, +train_WT_idx003160,train,kcat,esmc,5,WT,3160,1.11.1.7,Armoracia rusticana,h2o2,S=C=S,MVSEYIDSELKRLEDYALRRVKGIPNNRRLWVLTCMDERVHIEQSLGIQPDDAHIYRNAGGIVTDDAIRSASLTTNFFGTKEIIVVTHTDCGMLRFTGEEVAKYFISKGIKPTEVQLDPLLPAFRISSEEDFIKWFKFYEDLGVKSPDEMALKGVEILRNHPLIPKDVRITGYVYEVETHRLRKPNQIIYNETSKFEHGTIVKE,952.0,2.9786369483844743,s^(-1),wildtype,SABIO, +train_WT_idx003161,train,kcat,esmc,5,WT,3161,1.11.1.7,Armoracia rusticana,h2o2,C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O,MKFFLLLFTIGFCWAQYSPNTQQGRTSIVHLFEWRWVDIALECERYLAPKGFGGVQVSPPNENVAIYNPFRPWWERYQPVSYKLCTRSGNEDEFRNMVTRCNNVGVRIYVDAVINHMCGNAVSAGTSSTCGSYFNPGSRDFPAVPYSGWDFNDGKCKTGSGDIENYNDATQVRDCRLTGLLDLALEKDYVRSKIAEYMNHLIDIGVAGFRLDASKHMWPGDIKAILDKLHNLNSNWFPAGSKPFIYQEVIDLGGEPIKSSDYFGNGRVTEFKYGAKLGTVIRKWNGEKMSYLKNWGEGWGFVPSDRALVFVDNHDNQRGHGAGGASILTFWDARLYKMAVGFMLAHPYGFTRVMSSYRWPRQFQNGNDVNDWVGPPNNNGVIKEVTINPDTTCGNDWVCEHRWRQIRNMVIFRNVVDGQPFTNWYDNGSNQVAFGRGNRGFIVFNNDDWSFSLTLQTGLPAGTYCDVISGDKINGNCTGIKIYVSDDGKAHFSISNSAEDPFIAIHAESKL,0.87,-0.060480747381381476,s^(-1),wildtype,SABIO, +train_WT_idx003162,train,kcat,esmc,5,WT,3162,1.11.1.7,Armoracia rusticana,h2o2,O=[N+]([O-])c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,MEKQWWKESVVYQIYPRSFMDSNGDGIGDLRGIISKLDYLKELGIDVIWLSPVYESPNDDNGYDISDYCKIMNEFGTMEDWDELLHEMHERNMKLMMDLVVNHTSDEHNWFIESRKSKDNKYRDYYIWRPGKEGKEPNNWGAAFSGSAWQYDEMTDEYYLHLFSKKQPDLNWDNEKVRQDVYEMMKFWLEKGIDGFRMDVINFISKEEGLPTVETEEEGYVSGHKHFMNGPNIHKYLHEMNEEVLSHYDIMTVGEMPGVTTEEAKLYTGEERKELQMVFQFEHMDLDSGEGGKWDVKPCSLLTLKENLTKWQKALEHTGWNSLYWNNHDQPRVVSRFGNDGMYRIESAKMLATVLHMMKGTPYIYQGEEIGMTNVRFESIDEYRDIETLNMYKEKVMERGEDIEKVMQSIYIKGRDNARTPMQWDDQNHAGFTTGEPWITVNPNYKEINVKQAIQNKDSIFYYYKKLIELRKNNEIVVYGSYDLILENNPSIFAYVRTYGVEKLLVIANFTAEECIFELPEDISYSEVELLIHNYDVENGPIENITLRPYEAMVFKLK,483.0,2.683947130751512,s^(-1),wildtype,SABIO, +train_WT_idx003163,train,kcat,esmc,5,WT,3163,1.11.1.7,Armoracia rusticana,h2o2,[Ca+2],MHLPSLSLSLTALAIASPSAAYPHFGSSQPVLHSSSDTTQSRADAIKAAFSHAWDGYLQYAFPHDELHPVSNGYGDSRNGWGASAVDALSTAVIMRNATIVNQILDHVGKIDYSKTNTTVSLFETTIRYLGGMLSGYDLLKGPVSDLVQNSSKIDVLLTQSKNLADVLKFAFDTPSGVPYNNLNITSGGNDGAKTNGLAVTGTLALEWTRLSDLTGDTTYADLSQKAESYLLNPQPKSAEPFPGLVGSNINISNGQFTDAQVSWNGGDDSYYEYLIKMYVYDPKRFGLYKDRWVAAAQSTMQHLASHPSSRPDLTFLASYNNGTLGLSSQHLTCFDGGSFLLGGTVLNRTDFINFGLDLVSGCHDTYNSTLTGIGPESFSWDTSDIPSSQQSLYEKAGFYITSGAYILRPEVIESFYYAWRVTGQETYRDWIWSAFSAVNDYCRTSSGFSGLTDVNAANGGSRYDNQESFLFAEVMKYSYMAFAEDAAWQVQPGSGNQFVFNTEAHPVRVSST,1.95,0.290034611362518,s^(-1),wildtype,SABIO, +train_WT_idx003164,train,kcat,esmc,5,WT,3164,1.11.1.7,Armoracia rusticana,h2o2,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MKKKSFSIVIAGGGSTFTPGIVLMLLDHLEEFPIRKLKLYDNDKERQDRIAGACDVFIREKAPDIEFAATTDPEEAFTDVDFVMAHIRVGKYAMRALDEQIPLKYGVVGQETCGPGGIAYGMRSIGGVLEILDYMEKYSPDAWMLNYSNPAAIVAEATRRLRPNSKILNICDMPVGIEDRMAQILGLSSRKEMKVRYYGLNHFGWWTSIQDQEGNDLMPKLKEHVSQYGYIPKTEAEAVEASWNDTFAKARDVQAADPDTLPNTYLQYYLFPDDMVKKSNPNHTRANEVMEGREAFIFSQCDMITREQSSENSEIKIDDHASYIVDLARAIAYNTGERMLLIVENNGAIANFDPTAMVEVPCIVGSNGPEPITVGTIPQFQKGLMEQQVSVEKLTVEAWAEKSFQKLWQALILSKTVPNARVARLILEDLVEANKDFWPELDQSPTRIS,1.3,0.11394335230683679,s^(-1),wildtype,SABIO, +train_WT_idx003165,train,kcat,esmc,5,WT,3165,1.11.1.7,Armoracia rusticana,h2o2,[Mn+2],MKKKSFSIVIAGGGSTFTPGIVLMLLDHLEEFPIRKLKLYDNDKERQDRIAGACDVFIREKAPDIEFAATTDPEEAFTDVDFVMAHIRVGKYAMRALDEQIPLKYGVVGQETCGPGGIAYGMRSIGGVLEILDYMEKYSPDAWMLNYSNPAAIVAEATRRLRPNSKILNICDMPVGIEDRMAQILGLSSRKEMKVRYYGLNHFGWWTSIQDQEGNDLMPKLKEHVSQYGYIPKTEAEAVEASWNDTFAKARDVQAADPDTLPNTYLQYYLFPDDMVKKSNPNHTRANEVMEGREAFIFSQCDMITREQSSENSEIKIDDHASYIVDLARAIAYNTGERMLLIVENNGAIANFDPTAMVEVPCIVGSNGPEPITVGTIPQFQKGLMEQQVSVEKLTVEAWAEKSFQKLWQALILSKTVPNARVARLILEDLVEANKDFWPELDQSPTRIS,1.1,0.04139268515822508,s^(-1),wildtype,SABIO, +train_WT_idx003166,train,kcat,esmc,5,WT,3166,1.11.1.7,Armoracia rusticana,h2o2,NC1C(O)O[C@H](CO)C(O[C@@H]2O[C@H](CO)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@H](O)C2N)C1O,MHSQHRTARIALAVVLTAIPASLATAGVGYASTQASTAVKAGAGLDDPHKKEIAMELVSSAENSSLDWKAQYKYIEDIGDGRGYTGGIIGFCSGTGDMLELVQHYTDLEPGNILAKYLPALKKVNGSASHSGLGTPFTKDWATAAKDTVFQQAQNDERDRVYFDPAVSQAKADGLRALGQFAYYDAIVMHGPGNDPTSFGGIRKTAMKKARTPAQGGDETTYLNAFLDARKAAMLTEAAHDDTSRVDTEQRVFLKAGNLDLNPPLKWKTYGDPYVINS,12.125,1.0836817472743012,s^(-1),wildtype,SABIO, +train_WT_idx003167,train,kcat,esmc,5,WT,3167,1.11.1.7,Armoracia rusticana,h2o2,CC(O)=NC1C(OC2C(CO)OC(Oc3ccc4c(C)cc(=O)oc4c3)C(N=C(C)O)C2O)OC(CO)C(O)C1O,MSTRKAVIGYYFIPTNQINNYTETDTSVVPFPVSNITPAKAKQLTHINFSFLDINSNLECAWDPATNDAKARDVVNRLTALKAHNPSLRIMFSIGGWYYSNDLGVSHANYVNAVKTPAARTKFAQSCVRIMKDYGFDGVDIDWEYPQAAEVDGFIAALQEIRTLLNQQTIADGRQALPYQLTIAGAGGAFFLSRYYSKLAQIVAPLDYINLMTYDLAGPWEKITNHQAALFGDAAGPTFYNALREANLGWSWEELTRAFPSPFSLTVDAAVQQHLMMEGVPSAKIVMGVPFYGRAFKGVSGGNGGQYSSHSTPGEDPYPNADYWLVGCDECVRDKDPRIASYRQLEQMLQGNYGYQRLWNDKTKTPYLYHAQNGLFVTYDDAESFKYKAKYIKQQQLGGVMFWHLGQDNRNGDLLAALDRYFNAADYDDSQLDMGTGLRYTGVGPGNLPIMTAPAYVPGTTYAQGALVSYQGYVWQTKWGYITSAPGSDSAWLKVGRLA,18.0,1.255272505103306,s^(-1),wildtype,SABIO, +train_WT_idx003168,train,kcat,esmc,5,WT,3168,1.11.1.7,Armoracia rusticana,h2o2,C=CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,MKLLMLAFVFLLALATCKGDEFVCEENEPFTCNQTKLFNSGNFEKGFIFGVASSAYQVEGGRGRGLNVWDSFTHRFPEKGGADLGNGDTTCDSYTLWQKDIDVMDELNSTGYRFSIAWSRLLPKGKRSRGVNPGAIKYYNGLIDGLVAKNMTPFVTLFHWDLPQTLQDEYNGFLNKTIVDDFKDYADLCFELFGDRVKNWITINQLYTVPTRGYALGTDAPGRCSPKIDVRCPGGNSSTEPYIVAHNQLLAHAAAVDVYRTKYKDDQKGMIGPVMITRWFLPFDHSQESKDATERAKIFFHGWFMGPLTEGKYPDIMREYVGDRLPEFSETEAALVKGSYDFLGLNYYVTQYAQNNQTIVPSDVHTALMDSRTTLTSKNATGHAPGPPFNAASYYYPKGIYYVMDYFKTTYGDPLIYVTENGFSTPGDEDFEKATADYKRIDYLCSHLCFLSKVIKEKNVNVKGYFAWSLGDNYEFCNGFTVRFGLSYVDFANITGDRDLKASGKWFQKFINVTDEDSTNQDLLRSSVSSKNRDRKSLADA,6.5,0.8129133566428556,s^(-1),wildtype,SABIO, +train_WT_idx003170,train,kcat,esmc,5,WT,3170,1.11.1.7,Armoracia rusticana,h2o2,CC(O)=N[C@H]1/C(=N/OC(O)=Nc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O,MKRKMLKRLLTSAFACMFIANGLITTTVRAVGPKTGEENQVLVPNLNPTPENLEVVGDGFKITSSINLVGEEEADENAVNALREFLTANNIEINSENDPNSTTLIIGEVDDDIPELDEALNGTTAENLKEEGYALVSNDGKIAIEGKDGDGTFYGVQTFKQLVKESNIPEVNITDYPTVSARGIVEGFYGTPWTHQDRLDQIKFYGENKLNTYIYAPKDDPYHREKWREPYPESEMQRMQELINASAENKVDFVFGISPGIDIRFDGDAGEEDFNHLITKAESLYDMGVRSFAIYWDDIQDKSAAKHAQVLNRFNEEFVKAKGDVKPLITVPTEYDTGAMVSNGQPRAYTRIFAETVDPSIEVMWTGPGVVTNEIPLSDAQLISGIYNRNMAVWWNYPVTDYFKGKLALGPMHGLDKGLNQYVDFFTVNPMEHAELSKISIHTAADYSWNMDNYDYDKAWNRAIDMLYGDLAEDMKVFANHSTRMDNKTWAKSGREDAPELRAKMDELWNKLSSKEDASALIEELYGEFARMEEACNNLKANLPEVALEECSRQLDELITLAQGDKASLDMIVAQLNEDTEAYESAKEIAQNKLNTALSSFAVISEKVAQSFIQEALSFDLTLINPRTVKITASSEETSGENAPASFASDGDMNTFWHSKWSSPAHEGPHHLTLELDNVYEINKVKYAPRQDSKNGRITGYKVSVSLDGENFTEVKTGTLEDNAAIKFIEFDSVDAKYVRLDVTDSVSDQANGRGKFATAAEVNVHGKLKENAEVTGSVSLEALEEVQVGENLEVGVGIDELVNAEAFAYDFTLNYDENAFEYVEAISDDGVFVNAKKIEDGKVRVLVSSLTGEPLPAKEVLAKVVLRAEAKAEGSNLSVTNSSVGDGEGLVHEIAGTEKTVNIIEGTSPEIVVNPVRDFKASEINKKNVTVTWTEPETTEGLEGYILYKDGKKVAEIGKDETSYTFKKLNRHTIYNFKIAAKYSNGEVSSKESLTLRTAR,8.0,0.9030899869919435,s^(-1),wildtype,SABIO, +train_WT_idx003173,train,kcat,esmc,5,WT,3173,1.11.1.7,Armoracia rusticana,h2o2,O=[N+]([O-])c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,MRIGNLNVEIEFIADNIVRVLYYYGREAIVDNSLVVLPNLEKLSIKGESTGPSIISFSSESLSVDINTSNGELIMKDNKGGIVVKEKRRDLKFNEELSTYNVEQEFELSEGERVYGLGQHAGGNGLGQSSAYKLDYSGLSTTLSQRNTDIGIPFIVSSKGYGILWDNYSLGSISLRRNKLKVWFEAGKKIDYYVIYGDSIDDVIKGYRKLTGDAPLLPKWAYGYWQSKERYKSQDEITSVVKEFRERKIPLDVIVLDWRYWGKYGWNAFKFDETDFPRPKDMVEEIHKMGAKLAISIWPTFGKETEVFKDMESKGCIILGTTAFNPFKDECRELFWSYVKGFYDLGIDAYWLDASEPETGLGLVFFSPIHDVDLEIGKGYEYLNAYPLMETKAVYEGQRRISNKRVVILTRSAFAGQQRHSAISWSGDVLGDWATLRAQIPAGLNFSISGIPYWTTDTGGFFSGNPETKAYAEIFVRWFQWSTFCPILRVHGTIFPKEPWRFPREYQEVILKYIRLRYKLLPYIYSLAWMTYSIGYTIMRPLVMDFRDDQNVYDFDEQYMFGPYILISPVTLPSIIEKEVYLPSKEYWYDFWTGEKLEGGRMMDVKVTLDTIPLFVRSGAVLPLLGKNVNNAEEYWDVIDLRVYPGKNGYFELYDDDGITYEYEKGKYYIIPITWDEDKQELTIGKKRGELEMSKKIIKIIWVEKGKGIEHTKPDVEIEYNGKETITVKRG,0.05,-1.3010299956639813,s^(-1),wildtype,SABIO, +train_WT_idx003174,train,kcat,esmc,5,WT,3174,1.11.1.7,Armoracia rusticana,h2o2,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1OC[C@@H](O)[C@H](O)[C@H]1O,MIMNMKNIFYCLLPGLLLGACSNKVYEKTGDSVIVKVQHKETGGPRLVRLQVMGDKLIHVSATADSKFADPQSLIVVPQKKQTSFAVVQNGDTITVSTEEVKASVLASTGEVWFTDKNGELILQENKGGGKTFTPIEVEGTKGYTVCQVFESPEDEAFYGLGQHQADEFNYKGKNEELFQYNTKVSVPFVVSNKNYGILLDSYSFCRFGNPNDYSQLNRIFKLYDKTGQEGALTGTYVPKKGETLVRREDSIYFENLKTIENLPKKLPLMGAKVTYEGEIEPAQTGEFKFILYYAGYVKVYLNNEPVVPERWRTAWNPNSYKFAAHLEAGKRVPLKIEWQPDGGQSYCGLRALTPVNPEEQGKQSWWSEMTKQLDYYFMAGENMDDVISGYRSLTGKSPVMPKWAMGFWQSREKYNTQEEMLGALKGFRDRKIPLDNIVLDWNHWPENAWGSHEFDKARFPDPKAMVDSIHAMHARMMISVWPKFYVTTEHFKEFDENGWMYQQSVKDSLKDWVGPGYHYGFYDAYDPDARKLFWKQMYEHYYPLGIDAWWMDASEPNVRDCTDLEYRKALCGPTALGSSTEFFNAYALMNAEAIYDGQRGVDNNKRVFLLTRSGFAGLQRYSTATWSGDIGTRWEDMKAQISAGLNFAMSGIPYWTMDIGGFCVENRYVAGQKQWNATKTENADYKEWRELNTRWYQFGAFVPLYRAHGQYPFREIWEIAPEGHPAYQSVVYYTKLRYNMMPYIYSLAGMTWFDDYTIMRPLVMDFTADAEVNDIGDQFMFGPSFMVSPVYRYGDRSREIYFPQAEGWYDFYSGKFQAGGERKVIEAPYERIPLYVRAGAIIPFGDDIQYTDEKPAEHIRLYIYQGADGEFTLYEDEGVNYNYEQGMYAMIPMKYDEATKTLVIGERQGEFPGMLKERTFTVVTVNKEKAQPFDLNAKGVTVKYNGSEQTLKL,1.78,0.250420002308894,s^(-1),wildtype,SABIO, +train_WT_idx003175,train,kcat,esmc,5,WT,3175,1.11.1.7,Armoracia rusticana,h2o2,OCC1OC(OC2C(OCC3OC(OC4C(COC5OCC(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)OC(OC5C(CO)OC(O)C(O)C5O)C(O)C4O)C(O)C(O)C3OC3OC(COC4OCC(O)C(O)C4O)C(O)C(O)C3O)OCC(O)C2O)C(O)C(O)C1O,MIMNMKNIFYCLLPGLLLGACSNKVYEKTGDSVIVKVQHKETGGPRLVRLQVMGDKLIHVSATADSKFADPQSLIVVPQKKQTSFAVVQNGDTITVSTEEVKASVLASTGEVWFTDKNGELILQENKGGGKTFTPIEVEGTKGYTVCQVFESPEDEAFYGLGQHQADEFNYKGKNEELFQYNTKVSVPFVVSNKNYGILLDSYSFCRFGNPNDYSQLNRIFKLYDKTGQEGALTGTYVPKKGETLVRREDSIYFENLKTIENLPKKLPLMGAKVTYEGEIEPAQTGEFKFILYYAGYVKVYLNNEPVVPERWRTAWNPNSYKFAAHLEAGKRVPLKIEWQPDGGQSYCGLRALTPVNPEEQGKQSWWSEMTKQLDYYFMAGENMDDVISGYRSLTGKSPVMPKWAMGFWQSREKYNTQEEMLGALKGFRDRKIPLDNIVLDWNHWPENAWGSHEFDKARFPDPKAMVDSIHAMHARMMISVWPKFYVTTEHFKEFDENGWMYQQSVKDSLKDWVGPGYHYGFYDAYDPDARKLFWKQMYEHYYPLGIDAWWMDASEPNVRDCTDLEYRKALCGPTALGSSTEFFNAYALMNAEAIYDGQRGVDNNKRVFLLTRSGFAGLQRYSTATWSGDIGTRWEDMKAQISAGLNFAMSGIPYWTMDIGGFCVENRYVAGQKQWNATKTENADYKEWRELNTRWYQFGAFVPLYRAHGQYPFREIWEIAPEGHPAYQSVVYYTKLRYNMMPYIYSLAGMTWFDDYTIMRPLVMDFTADAEVNDIGDQFMFGPSFMVSPVYRYGDRSREIYFPQAEGWYDFYSGKFQAGGERKVIEAPYERIPLYVRAGAIIPFGDDIQYTDEKPAEHIRLYIYQGADGEFTLYEDEGVNYNYEQGMYAMIPMKYDEATKTLVIGERQGEFPGMLKERTFTVVTVNKEKAQPFDLNAKGVTVKYNGSEQTLKL,31.0,1.4913616938342726,s^(-1),wildtype,SABIO, +train_WT_idx003176,train,kcat,esmc,5,WT,3176,1.11.1.7,Armoracia rusticana,h2o2,CC(O)=N[C@@H]1[C@@H](O)C[C@](Oc2ccc3c(C)cc(=O)oc3c2)(C(=O)O)O[C@H]1C(O)[C@H](O)CO,MLPSTVQTLTLLLTSGGVLLSLYVSASLSYLLYSDVLLKFSSTKTTAPTMSLECTNASNAQTVNHSATKEMTFPPPEPEWTYPRLSCQGSTFQKALLISPHRFGEIKGNSAPLIIREPFVACGPKECRHFALTHYAAQPGGYYNGTRKDRNKLRHLVSVKLGKIPTVENSIFHMAAWSGSACHDGREWTYIGVDGPDNDALVKIKYGEAYTDTYHSYAHNILRTQESACNCIGGDCYLMITDGSASGISKCRFLKIREGRIIKEILPTGRVEHTEECTCGFASNKTIECACRDNSYTAKRPFVKLNVETDTAEIRLMCTKTYLDTPRPDDGSIAGPCESNGDKWLGGIKGGFVHQRMASKIGRWYSRTMSKTNRMGMELYVKYDGDPWTDSDALTLSGVMVSIEEPGWYSFGFEIKDKKCDVPCIGIEMVHDGGKDTWHSAATAIYCLMGSGQLLWDTVTGVDMAL,0.5,-0.3010299956639812,s^(-1),wildtype,SABIO, +train_WT_idx003178,train,kcat,esmc,5,WT,3178,1.11.1.7,Armoracia rusticana,h2o2,CC(O)=N[C@@H]1[C@@H](O)C[C@](Oc2ccc3c(C)cc(=O)oc3c2)(C(=O)O)O[C@H]1C(O)[C@H](O)CO,MNPNQKIITIGSICMVVGIISLILQIGNIISIWISHSIQTGSQNHTGICNQSIITYKNSTWVNQTYVNISNTNVVAGKGTTSVILAGNSSLCPIRGWAIYSKDNGIRIGSKGDVFVIREPFISCSHLECRTFFLTQGALLNDKHSNGTVKDRSPYRALMSCPVGEAPSPYNSRFESVAWSACACHDGMGWLTIGISGPDDEAVAVLKYNGIITETIKSWRKKILRTQESECVCVNGSCFTIMTDGPSDGPASYKIFKIEKGKVTKSIELDAPNSHYEECSCYPDTGKVMCVCRDNWHGSNRPWVSFDQNLDYQIGYICSGVFGDNPRPKDGKGSCGPVYVDGANGVKGFSYRYGNGVWIGRTKSDSSRQGFEMIWDPNGWTETDSNFFVKQDIVAMTDWSGYSGSFVQHPELTGLDCMRPCFWVELIRGRPKEKTIWTSGSSISFCGVNSDTVDWSWPDGAELPFTIDK,5.5,0.7403626894942439,s^(-1),wildtype,SABIO, +train_WT_idx003179,train,kcat,esmc,5,WT,3179,1.11.1.7,Armoracia rusticana,h2o2,CC(O)=N[C@@H]1[C@@H](O)C[C@](Oc2ccc3c(C)cc(=O)oc3c2)(C(=O)O)O[C@H]1C(O)[C@H](O)CO,MNPNQKIITIGSICMVVGIISLILQIGNIVSIWISHSIQTGNQNHTGTCDQSIITYKNSTWVNQTYVNISNTNVVAGKDTTSVILAGNSSLCPIRGWAIYSKDNGVRIGSKGDVFVIREPFISCSHLECKTFFLTQGALLNDKHSNGTVKDRSPYRALMSCPVGEAPSPYNSRFESVAWSASACHDGMGWLTIGISGPDDGAVAVLKYNGIITETIKSWRKEILRTQESECVCVNGSCFTIMTDGPSGGPASYKIFKIEKGKVTKSIELDAPNSHYEECSCYPDTSKVMCVCRDNWHGSNRPWVSFDQNLDYQMGYICSGVFGDNPRPKDGKGSCGPVNVDGADGVKGFSYRYGNGGWIGRTKSNSSRKGFEMIWDPNGWTDPDSNFLVKQDIVAMTDWSGYSGSFVQHPELTGLDCMRPCFWVELIRGRPKENTIWTSGSSISFCGVNSDTVDWSWPDDAELPLNIDK,6.51,0.8135809885681919,s^(-1),wildtype,SABIO, +train_WT_idx003180,train,kcat,esmc,5,WT,3180,1.11.1.7,Armoracia rusticana,h2o2,CC(O)=N[C@@H]1[C@@H](O)C[C@](Oc2ccc3c(C)cc(=O)oc3c2)(C(=O)O)O[C@H]1C(O)[C@H](O)CO,MNPNQKIITIGSICMAIGIISLILQIGNIVSIWISHSIQTGSQNYTGICNQRIITYENSTWVNQTYVNINNTNVVAGQDTTSVALAGNSSLCPISGWAIYSKDNSIRIGSKGDVFVIREPFISCSHLECRTFFLTQGALLNDKHSNGTVKDRSPYRALMSCPIGEAPSPYNSRFESVAWSASACHDGMGWLTIGISGPDDGAVAVLKYNGIITETIKSWRKRILRTQESECVCVNGSCFTIMTDGPNNGPASYKIFKIEKGKITKSIELDAPNSHYEECSCYPDAGTVMCVCRDNWHGSNRPWVSFNQNLDYQIGYICSGVFGDNPRPKDGKGSCGPVTVDGADGVKGFSYRYGNGVWIGRTKSNSSRRGFEMIWDPNGWTDTDSKFLVKQDVVAMTDWSGYSGSFVQHPELTGLDCMRPCFWVELIRGRPRENTTIWTSGSSISFCGVNGDTANWSWPDGAELPFTIDK,6.5,0.8129133566428556,s^(-1),wildtype,SABIO, +train_WT_idx003181,train,kcat,esmc,5,WT,3181,1.11.1.7,Armoracia rusticana,h2o2,CC(O)=N[C@@H]1[C@@H](O)C[C@](Oc2ccc3c(C)cc(=O)oc3c2)(C(=O)O)O[C@H]1C(O)[C@H](O)CO,MNPNQKIITIGSISMAIGIISLILQIGNIISIWASHSIQTGSQNHTGICNQRIITYENSTWVNQTYVNINNTNVVAGKDKTSVTLAGNSSLCPIRGWAIYTKDNSIRIGSKGDVFVIREPFISCSHLECRTFFLTQGALLNDKHSNGTVKDRSPYRALMSCPLGEAPSPYNSRFESVAWSASACHDGMGWLTIGISGPDNGAVAVLKYNGIITETIKSWKKRILRTQESECVCVNGSCFTIMTDGPSNGAASYRIFKIEKGKVTKSIELDAPNYHYEECSCYPDTGTVMCVCRDNWHGSNRPWVSFNQNLDYQIGYICSGVFGDNPRPKDGEGSCNPVTVDGADGVKGFSYRYGNGVWIGRTKSNRLRKGFEMIWDPNGWTDTDSDFSVKQDVVAMTDWSGYSGSFVQHPELTGLDCMRPCFWVELIRGRPRENTTIWTSGSSISFCGVNSDTANWSWPDGAELPFTIDK,6.11,0.7860412102425542,s^(-1),wildtype,SABIO, +train_WT_idx003182,train,kcat,esmc,5,WT,3182,1.11.1.7,Armoracia rusticana,h2o2,[Ca+2],MNPNQKIITIGSICLVVGLISLILQIGNIISIWISHSIQTGSQNHTGICNQNIITYKNSTWVKDTTSVILTGNSSLCPIRGWAIYSKDNSIRIGSKGDVFVIREPFISCSHLECRTFFLTQGALLNDKHSNGTVKDRSPYRALMSCPVGEAPSPYNSRFESVAWSASACHDGMGWLTIGISGPDNGAVAVLKYNGIITETIKSWRKKILRTQESECACVNGSCFTIMTDGPSDGLASYKIFKIEKGKVTKSIELNAPNSHYEECSCYPDTGKVMCVCRDNWHGSNRPWVSFDQNLDYQIGYICSGVFGDNPRPEDGTGSCGPVYVDGANGVKGFSYRYGNGVWIGRTKSHSSRHGFEMIWDPNGWTETDSKFSVRQDVVAMTDWSGYSGSFVQHPELTGLDCMRPCFWVELIRGRPKEKTIWTSASSISFCGVNSDTVDWSWPDGAELPFSIDK,7.78,0.890979596989689,s^(-1),wildtype,SABIO, +train_WT_idx003183,train,kcat,esmc,5,WT,3183,1.11.1.7,Armoracia rusticana,h2o2,CC(O)=N[C@@H]1[C@@H](O)C[C@](Oc2ccc3c(C)cc(=O)oc3c2)(C(=O)O)O[C@H]1C(O)[C@H](O)CO,MEEVTTCSFNSPLFRQEDDRGITYRIPALLYIPPTHTFLAFAEKRSTRRDEDALHLVLRRGLRIGQLVQWGPLKPLMEATLPGHRTMNPCPVWEQKSGCVFLFFICVRGHVTERQQIVSGRNAARLCFIYSQDAGCSWSEVRDLTEEVIGSELKHWATFAVGPGHGIQLQSGRLVIPAYTYYIPSWFFCFQLPCKTRPHSLMIYSDDLGVTWHHGRLIRPMVTVECEVAEVTGRAGHPVLYCSARTPNRCRAEALSTDHGEGFQRLALSRQLCEPPHGCQGSVVSFRPLEIPHRCQDSSSKDAPTIQQSSPGSSLRLEEEAGTPSESWLLYSHPTSRKQRVDLGIYLNQTPLEAACWSRPWILHCGPCGYSDLAALEEEGLFGCLFECGTKQECEQIAFRLFTHREILSHLQGDCTSPGRNPSQFKSN,0.006388889,-2.194574657196747,s^(-1),wildtype,SABIO, +train_WT_idx003184,train,kcat,esmc,5,WT,3184,1.11.1.7,Armoracia rusticana,h2o2,CC(O)=N[C@@H]1[C@@H](O)C[C@](Oc2ccc3c(C)cc(=O)oc3c2)(C(=O)O)O[C@H]1C(O)[C@H](O)CO,MASLPVLQKESVFQSGAHAYRIPALLYLPGQQSLLAFAEQRASKKDEHAELIVLRRGDYDAPTHQVQWQAQEVVAQARLDGHRSMNPCPLYDAQTGTLFLFFIAIPGQVTEQQQLQTRANVTRLCQVTSTDHGRTWSSPRDLTDAAIGPAYREWSTFAVGPGHCLQLHDRARSLVVPAYAYRKLHPIQRPIPSAFCFLSHDHGRTWARGHFVAQDTLECQVAEVETGEQRVVTLNARSHLRARVQAQSTNDGLDFQESQLVKKLVEPPPQGCQGSVISFPSPRSGPGSPAQWLLYTHPTHSWQRADLGAYLNPRPPAPEAWSEPVLLAKGSCAYSDLQSMGTGPDGSPLFGCLYEANDYEEIVFLMFTLKQAFPAEYLPQ,22.92,1.3602146132953523,s^(-1),wildtype,SABIO, +train_WT_idx003188,train,kcat,esmc,5,WT,3188,1.11.1.7,Armoracia 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rusticana,h2o2,OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,MWWKEAVIYQVYPRSFQDTNGDGVGDLEGVRRRLPYLKSLGVDALWLSPFYKSPMKDFGYDVADYCDVDPVFGTLQDFDRLLEEAHALGLKVLVDLVPNHTSSEHPWFLESRASRNSPKRDWYIWKDPAPDGGPPNNWQSFFGGPAWTLDEATGQYYLHQFLPEQPDLNWRNPEVREAIYEVMRFWLRRGVDGFRVDVLWLLAEDLLFRDEPGNPDWRPGMWDRGRHLHIFTEDQPETYAYVREMRQVLDEFSEPGRERVMVGEIYLPYPQLVRYYQAGCHLPFNFHLIFRGLPDWRPENLARIVEEYESLLTRWDWPNWVLGNHDQPRLASRLGEAQARVAAMLLFTLRGTPTWYYGDEIGMKNGEIPPEKVQDPAALRQKDRLGEHNLPPGRDPERTPMQWDDTPFAGFSTVEPWLPVNPDYKTRNVAAQEQDPRSMLHLVRRLIALRKDPDLLYGAYRTYRAREGVYAYLRGEGWLVALNLTEKEKALELPRGGRVVLSTHLDREERVGERLFLRPDEGVAVRLD,257.0,2.4099331233312946,s^(-1),wildtype,SABIO, +train_WT_idx003203,train,kcat,esmc,5,WT,3203,1.11.1.7,Armoracia rusticana,h2o2,[Ca+2],MWWKEAVIYQVYPRSFQDTNGDGVGDLEGVRRRLPYLKSLGVDALWLSPFYKSPMKDFGYDVADYCDVDPVFGTLQDFDRLLEEAHALGLKVLVDLVPNHTSSEHPWFLESRASRNSPKRDWYIWKDPAPDGGPPNNWQSFFGGPAWTLDEATGQYYLHQFLPEQPDLNWRNPEVREAIYEVMRFWLRRGVDGFRVDVLWLLAEDLLFRDEPGNPDWRPGMWDRGRHLHIFTEDQPETYAYVREMRQVLDEFSEPGRERVMVGEIYLPYPQLVRYYQAGCHLPFNFHLIFRGLPDWRPENLARIVEEYESLLTRWDWPNWVLGNHDQPRLASRLGEAQARVAAMLLFTLRGTPTWYYGDEIGMKNGEIPPEKVQDPAALRQKDRLGEHNLPPGRDPERTPMQWDDTPFAGFSTVEPWLPVNPDYKTRNVAAQEQDPRSMLHLVRRLIALRKDPDLLYGAYRTYRAREGVYAYLRGEGWLVALNLTEKEKALELPRGGRVVLSTHLDREERVGERLFLRPDEGVAVRLD,22.0,1.3424226808222062,s^(-1),wildtype,SABIO, +train_WT_idx003205,train,kcat,esmc,5,WT,3205,1.11.1.7,Armoracia rusticana,h2o2,O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO,MKAVIVFCLMALSIVDAAWKPLPENLKEDLIVYQVYPRSFKDSNGDGIGDIEGIKEKLDHFLEMGVDMFWLSPIYPSPMVDFGYDISNYTDVHPIFGTISDLDNLVSAAHEKGLKIILDFVPNHTSDQHEWFQLSLKNIEPYNNYYIWHPGKIVNGKRVPPTNWVGVFGGSAWSWREERQAYYLHQFAPEQPDLNYYNPVVLDDMQNVLRFWLRRGFDGFRVDALPYICEDMRFLDEPLSGETNDPNKTEYTLKIYTHDIPETYNVVRKFRDVLDEFPQPKHMLIEAYTNLSMTMKYYDYGADFPFNFAFIKNVSRDSNSSDFKKLVDNWMTYMPPSGIPNWVPGNHDQLRLVSRFGEEKARMITTMSLLLPGVAVNYYGDEIGMSDTYISWEDTQDPQGCGAGKENYQTMSRDPARTPFQWDDSVSAGFSSSSNTWLRVNENYKTVNLAAEKKDKNSFFNMFKKFASLKKSPYFKEANLNTRMLNDNVFAFSRETEDNGSLYAILNFSNEEQIVDLKAFNNVPKKLNMFYNNFNSDIKSISNNEQVKVSALGFFILISQDAKFGNF,4.67,0.6693168805661122,s^(-1),wildtype,SABIO, +train_WT_idx003206,train,kcat,esmc,5,WT,3206,1.11.1.7,Armoracia rusticana,h2o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s^(-1),wildtype,SABIO, +train_WT_idx003207,train,kcat,esmc,5,WT,3207,1.11.1.7,Armoracia rusticana,h2o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s^(-1),wildtype,SABIO, +train_WT_idx003210,train,kcat,esmc,5,WT,3210,1.11.1.7,Armoracia rusticana,h2o2,O=[N+]([O-])c1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1,MPSVKIGIIGAGSAVFSLRLVSDLCKTPGLSGSTVTLMDIDEERLDAILTIAKKYVEEVGADLKFEKTMNLDDVIIDADFVINTAMVGGHTYLEKVRQIGEKYGYYRGIDAQEFNMVSDYYTFSNYNQLKYFVDIARKIEKLSPKAWYLQAANPIFEGTTLVTRTVPIKAVGFCHGHYGVMEIVEKLGLEEEKVDWQVAGVNHGIWLNRFRYNGGNAYPLLDKWIEEKSKDWKPENPFNDQLSPAAIDMYRFYGVMPIGDTVRNSSWRYHRDLETKKKWYGEPWGGADSEIGWKWYQDTLGKVTEITKKVAKFIKENPSVRLSDLGSVLGKDLSEKQFVLEVEKILDPERKSGEQHIPFIDALLNDNKARFVVNIPNKGIIHGIDDDVVVEVPALVDKNGIHPEKIEPPLPDRVVKYYLRPRIMRMEMALEAFLTGDIRIIKELLYRDPRTKSDEQVEKVIEEILALPENEEMRKHYLKR,10.48,1.0203612826477078,s^(-1),wildtype,SABIO, +train_WT_idx003211,train,kcat,esmc,5,WT,3211,1.11.1.7,Armoracia rusticana,h2o2,O[C@@H](CS)[C@@H](O)CS,MATKIVLVGAGSAQFGYGTLGDIFQSRALYGSEIILHDINPVALAVTEKTAKDFLAKEDLPFIVSATTDRRTALRGAEFVIISIEVGDRFALWDLDWQIPQQYGIQQVYGENGGPGGLFHSLRIIPPILDICADVADICPDAWIFNYSNPMSRICTTVHRRFPELNFVGMCHEIASLERYLPEMLNTSFDNLSLRAGGLNHFSVLLDARYKDSGKDAYADVRAKAPDYFASLPGYSDILAYTRQHGKLVDTEGSTERHALGGKDSSYPWADRTLFKEILEKFHCMPITVDSHFGEYISWAGEVSDHRGILDFYTFYRNYLGGVQPKIELKLKERVVSIMEGILTDSGYEEAAVNIPNRGFIKQLPEFIAVEVPAIIDRKGVHGIQVDIPPGIGGLLSNQIAIHDLTAEAIIAGSRDLVIQALLVDSVNNQCRAIPELVDVMISRQQPWLNYLK,0.85,-0.07058107428570727,s^(-1),wildtype,SABIO, +train_WT_idx003213,train,kcat,esmc,5,WT,3213,1.11.1.7,Armoracia rusticana,h2o2,O=C(CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@H](O)CO,MATKIVLVGAGSAQFGYGTLGDIFQSRALYGSEIILHDINPVALAVTEKTAKDFLAKEDLPFIVSATTDRRTALRGAEFVIISIEVGDRFALWDLDWQIPQQYGIQQVYGENGGPGGLFHSLRIIPPILDICADVADICPDAWIFNYSNPMSRICTTVHRRFPELNFVGMCHEIASLERYLPEMLNTSFDNLSLRAGGLNHFSVLLDARYKDSGKDAYADVRAKAPDYFASLPGYSDILAYTRQHGKLVDTEGSTERHALGGKDSSYPWADRTLFKEILEKFHCMPITVDSHFGEYISWAGEVSDHRGILDFYTFYRNYLGGVQPKIELKLKERVVSIMEGILTDSGYEEAAVNIPNRGFIKQLPEFIAVEVPAIIDRKGVHGIQVDIPPGIGGLLSNQIAIHDLTAEAIIAGSRDLVIQALLVDSVNNQCRAIPELVDVMISRQQPWLNYLK,0.4,-0.3979400086720376,s^(-1),wildtype,SABIO, +train_WT_idx003214,train,kcat,esmc,5,WT,3214,1.11.1.7,Armoracia rusticana,h2o2,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MATKIVLVGAGSAQFGYGTLGDIFQSRALYGSEIILHDINPVALAVTEKTAKDFLAKEDLPFIVSATTDRRTALRGAEFVIISIEVGDRFALWDLDWQIPQQYGIQQVYGENGGPGGLFHSLRIIPPILDICADVADICPDAWIFNYSNPMSRICTTVHRRFPELNFVGMCHEIASLERYLPEMLNTSFDNLSLRAGGLNHFSVLLDARYKDSGKDAYADVRAKAPDYFASLPGYSDILAYTRQHGKLVDTEGSTERHALGGKDSSYPWADRTLFKEILEKFHCMPITVDSHFGEYISWAGEVSDHRGILDFYTFYRNYLGGVQPKIELKLKERVVSIMEGILTDSGYEEAAVNIPNRGFIKQLPEFIAVEVPAIIDRKGVHGIQVDIPPGIGGLLSNQIAIHDLTAEAIIAGSRDLVIQALLVDSVNNQCRAIPELVDVMISRQQPWLNYLK,0.5833333,-0.2340832308501962,s^(-1),wildtype,SABIO, +train_WT_idx003215,train,kcat,esmc,5,WT,3215,1.11.1.7,Armoracia rusticana,h2o2,O=C(CO)[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,MATKIVLVGAGSAQFGYGTLGDIFQSRALYGSEIILHDINPVALAVTEKTAKDFLAKEDLPFIVSATTDRRTALRGAEFVIISIEVGDRFALWDLDWQIPQQYGIQQVYGENGGPGGLFHSLRIIPPILDICADVADICPDAWIFNYSNPMSRICTTVHRRFPELNFVGMCHEIASLERYLPEMLNTSFDNLSLRAGGLNHFSVLLDARYKDSGKDAYADVRAKAPDYFASLPGYSDILAYTRQHGKLVDTEGSTERHALGGKDSSYPWADRTLFKEILEKFHCMPITVDSHFGEYISWAGEVSDHRGILDFYTFYRNYLGGVQPKIELKLKERVVSIMEGILTDSGYEEAAVNIPNRGFIKQLPEFIAVEVPAIIDRKGVHGIQVDIPPGIGGLLSNQIAIHDLTAEAIIAGSRDLVIQALLVDSVNNQCRAIPELVDVMISRQQPWLNYLK,0.3666667,-0.4357285300801227,s^(-1),wildtype,SABIO, +train_WT_idx003216,train,kcat,esmc,5,WT,3216,1.11.1.7,Armoracia rusticana,h2o2,O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,MGRIKSSSGRCSTARLEAVAVLVVVFGVASSSLRGCIAQQSGGGLTRGSFPEGFVFGTASAAYQYEGAVKEDGRGQTIWDTFAHTFGKITDFSNADVAVDQYHRFEEDIQLMADMGMDAYRFSIAWSRIYPNGVGQVNQAGIDHYNKLIDALLAKGIQPYVTLYHWDLPQALEDKYKGWLDRQIVDDFAAYAETCFREFGDRVKHWITLNEPHTVAIQGYDAGLQAPGRCSVLLHLYCKAGNSGTEPYVVAHHFILAHAAAASIYRTKYKATQNGQLGIAFDVMWFEPMSNTTIDIEAAKRAQEFQLGWFADPFFFGDYPATMRARVGERLPRFTADEAAVVKGALDFVGINHYTTYYTRHNNTNIIGTLLNNTLADTGTVSLPFKNGKPIGDRANSIWLYIVPRGMRSLMNYVKERYNSPPVYITENGMDDSNNPFISIKDALKDSKRIKYHNDYLTNLAASIKEDGCDVRGYFAWSLLDNWEWAAGYSSRFGLYFVDYKDNLKRYPKNSVQWFKALLKT,38.9,1.5899496013257077,s^(-1),wildtype,SABIO, +train_WT_idx003218,train,kcat,esmc,5,WT,3218,1.11.1.7,Armoracia rusticana,h2o2,CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,MGRIKSSSGRCSTARLEAVAVLVVVFGVASSSLRGCIAQQSGGGLTRGSFPEGFVFGTASAAYQYEGAVKEDGRGQTIWDTFAHTFGKITDFSNADVAVDQYHRFEEDIQLMADMGMDAYRFSIAWSRIYPNGVGQVNQAGIDHYNKLIDALLAKGIQPYVTLYHWDLPQALEDKYKGWLDRQIVDDFAAYAETCFREFGDRVKHWITLNEPHTVAIQGYDAGLQAPGRCSVLLHLYCKAGNSGTEPYVVAHHFILAHAAAASIYRTKYKATQNGQLGIAFDVMWFEPMSNTTIDIEAAKRAQEFQLGWFADPFFFGDYPATMRARVGERLPRFTADEAAVVKGALDFVGINHYTTYYTRHNNTNIIGTLLNNTLADTGTVSLPFKNGKPIGDRANSIWLYIVPRGMRSLMNYVKERYNSPPVYITENGMDDSNNPFISIKDALKDSKRIKYHNDYLTNLAASIKEDGCDVRGYFAWSLLDNWEWAAGYSSRFGLYFVDYKDNLKRYPKNSVQWFKALLKT,12.4,1.0934216851622351,s^(-1),wildtype,SABIO, +train_WT_idx003219,train,kcat,esmc,5,WT,3219,1.11.1.7,Armoracia rusticana,h2o2,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,MSAAKLPKSFVWGYATAAYQIEGSPDKDGREPSIWDTFCKAPGKIADGSSGDVATDSYNRWREDVQLLKSYGVKAYRFSLSWSRIIPKGGRSDPVNGAGIKHYRTLIEELVKEGITPFVTLYHWDLPQALDDRYGGWLNKEEAIQDFTNYAKLCFESFGDLVQNWITFNEPWVISVMGYGNGIFAPGHVSNTEPWIVSHHIILAHAHAVKLYRDEFKEKQGGQIGITLDSHWLIPYDDTDASKEATLRAMEFKLGRFANPIYKGEYPPRIKKILGDRLPEFTPEEIELVKGSSDFFGLNTYTTHLVQDGGSDELAGFVKTGHTRADGTQLGTQSDMGWLQTYGPGFRWLLNYLWKAYDKPVYVTENGFPVKGENDLPVEQAVDDTDRQAYYRDYTEALLQAVTEDGADVRGYFGWSLLDNFEWAEGYKVRFGVTHVDYETQKRTPKKSAEFLSRWFKEHIEE,91.405,1.960969952987846,s^(-1),wildtype,SABIO, +train_WT_idx003220,train,kcat,esmc,5,WT,3220,1.11.1.7,Armoracia rusticana,h2o2,Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,MAFPAGFGWAAATAAYQVEGGWDADGKGPCVWDTFTHQGGERVFKNQTGDVACGSYTLWEEDLKCIKQLGLTHYRFSLSWSRLLPDGTTGFINQKGIDYYNKIIDDLLKNGVTPIVTLYHFDLPQTLEDQGGWLSEAIIESFDKYAQFCFSTFGDRVKQWITINEANVLSVMSYDLGMFPPGIPHFGTGGYQAAHNLIKAHARSWHSYDSLFRKKQKGMVSLSLFAVWLEPADPNSVSDQEAAKRAITFHLDLFAKPIFIDGDYPEVVKSQIASMSQKQGYPSSRLPEFTEEEKKMIKGTADFFAVQYYTTRLIKYQENKKGELGILQDAEIEFFPDPSWKNVDWIYVVPWGVCKLLKYIKDTYNNPVIYITENGFPQSDPAPLDDTQRWEYFRQTFQELFKAIQLDKVNLQVYCAWSLLDNFEWNQGYSSRFGLFHVDFEDPARPRVPYTSAKEYAKIIRNNGLEAHL,1.229167,0.08961089204131573,s^(-1),wildtype,SABIO, +train_WT_idx003221,train,kcat,esmc,5,WT,3221,1.11.1.7,Armoracia rusticana,h2o2,O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,MAARRANCALVLVLALALLAARDAGAAAVPKPNWLGGLSRAAFPKRFVFGTATSAYQVEGMAASGGRGPSIWDAFAHTPGNVAGNQNGDVATDQYHRYKEDVNLMKSLNFDAYRFSISWSRIFPDGEGRVNQEGVAYYNNLINYLLQKGITPYVNLYHYDLPLALEKKYGGWLNAKMADLFTEYADFCFKTFGNRVKHWFTFNEPRIVALLGYDQGTNPPKRCTKCAAGGNSATEPYIVAHNFLLSHAAAVARYRTKYQAAQQGKVGIVLDFNWYEALSNSTEDQAAAQRARDFHIGWYLDPLINGHYPQIMQDLVKDRLPKFTPEQARLVKGSADYIGINQYTASYMKGQQLMQQTPTSYSADWQVTYVFAKNGKPIGPQANSNWLYIVPWGMYGCVNYIKQKYGNPTVVITENGMDQPANLSRDQYLRDTTRVHFYRSYLTQLKKAIDEGANVAGYFAWSLLDNFEWLSGYTSKFGIVYVDFNTLERHPKASAYWFRDMLKH,4.69,0.6711728427150834,s^(-1),wildtype,SABIO, +train_WT_idx003223,train,kcat,esmc,5,WT,3223,1.11.1.7,Armoracia rusticana,d-tyrosinol,O=[N+]([O-])c1ccc(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)cc1,MAFPAGFGWAAATAAYQVEGGWDADGKGPCVWDTFTHQGGERVFKNQTGDVACGSYTLWEEDLKCIKQLGLTHYRFSLSWSRLLPDGTTGFINQKGIDYYNKIIDDLLKNGVTPIVTLYHFDLPQTLEDQGGWLSEAIIESFDKYAQFCFSTFGDRVKQWITINEANVLSVMSYDLGMFPPGIPHFGTGGYQAAHNLIKAHARSWHSYDSLFRKKQKGMVSLSLFAVWLEPADPNSVSDQEAAKRAITFHLDLFAKPIFIDGDYPEVVKSQIASMSQKQGYPSSRLPEFTEEEKKMIKGTADFFAVQYYTTRLIKYQENKKGELGILQDAEIEFFPDPSWKNVDWIYVVPWGVCKLLKYIKDTYNNPVIYITENGFPQSDPAPLDDTQRWEYFRQTFQELFKAIQLDKVNLQVYCAWSLLDNFEWNQGYSSRFGLFHVDFEDPARPRVPYTSAKEYAKIIRNNGLEAHL,1.88,0.2741578492636798,s^(-1),wildtype,SABIO, +train_WT_idx003224,train,kcat,esmc,5,WT,3224,1.11.1.7,Armoracia rusticana,d-tyrosinol,O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1,MAFPAGFGWAAATAAYQVEGGWDADGKGPCVWDTFTHQGGERVFKNQTGDVACGSYTLWEEDLKCIKQLGLTHYRFSLSWSRLLPDGTTGFINQKGIDYYNKIIDDLLKNGVTPIVTLYHFDLPQTLEDQGGWLSEAIIESFDKYAQFCFSTFGDRVKQWITINEANVLSVMSYDLGMFPPGIPHFGTGGYQAAHNLIKAHARSWHSYDSLFRKKQKGMVSLSLFAVWLEPADPNSVSDQEAAKRAITFHLDLFAKPIFIDGDYPEVVKSQIASMSQKQGYPSSRLPEFTEEEKKMIKGTADFFAVQYYTTRLIKYQENKKGELGILQDAEIEFFPDPSWKNVDWIYVVPWGVCKLLKYIKDTYNNPVIYITENGFPQSDPAPLDDTQRWEYFRQTFQELFKAIQLDKVNLQVYCAWSLLDNFEWNQGYSSRFGLFHVDFEDPARPRVPYTSAKEYAKIIRNNGLEAHL,5.53,0.7427251313046983,s^(-1),wildtype,SABIO, +train_WT_idx003225,train,kcat,esmc,5,WT,3225,1.11.1.7,Burkholderia pseudomallei,h2o2,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,MAFPAGFGWAAATAAYQVEGGWDADGKGPCVWDTFTHQGGERVFKNQTGDVACGSYTLWEEDLKCIKQLGLTHYRFSLSWSRLLPDGTTGFINQKGIDYYNKIIDDLLKNGVTPIVTLYHFDLPQTLEDQGGWLSEAIIESFDKYAQFCFSTFGDRVKQWITINEANVLSVMSYDLGMFPPGIPHFGTGGYQAAHNLIKAHARSWHSYDSLFRKKQKGMVSLSLFAVWLEPADPNSVSDQEAAKRAITFHLDLFAKPIFIDGDYPEVVKSQIASMSQKQGYPSSRLPEFTEEEKKMIKGTADFFAVQYYTTRLIKYQENKKGELGILQDAEIEFFPDPSWKNVDWIYVVPWGVCKLLKYIKDTYNNPVIYITENGFPQSDPAPLDDTQRWEYFRQTFQELFKAIQLDKVNLQVYCAWSLLDNFEWNQGYSSRFGLFHVDFEDPARPRVPYTSAKEYAKIIRNNGLEAHL,0.645,-0.19044028536473223,s^(-1),wildtype,SABIO, +train_WT_idx003226,train,kcat,esmc,5,WT,3226,1.11.1.7,Amycolatopsis sp.,h2o2,O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,MAFPAGFGWAAATAAYQVEGGWDADGKGPCVWDTFTHQGGERVFKNQTGDVACGSYTLWEEDLKCIKQLGLTHYRFSLSWSRLLPDGTTGFINQKGIDYYNKIIDDLLKNGVTPIVTLYHFDLPQTLEDQGGWLSEAIIESFDKYAQFCFSTFGDRVKQWITINEANVLSVMSYDLGMFPPGIPHFGTGGYQAAHNLIKAHARSWHSYDSLFRKKQKGMVSLSLFAVWLEPADPNSVSDQEAAKRAITFHLDLFAKPIFIDGDYPEVVKSQIASMSQKQGYPSSRLPEFTEEEKKMIKGTADFFAVQYYTTRLIKYQENKKGELGILQDAEIEFFPDPSWKNVDWIYVVPWGVCKLLKYIKDTYNNPVIYITENGFPQSDPAPLDDTQRWEYFRQTFQELFKAIQLDKVNLQVYCAWSLLDNFEWNQGYSSRFGLFHVDFEDPARPRVPYTSAKEYAKIIRNNGLEAHL,1.15,0.06069784035361165,s^(-1),wildtype,SABIO, +train_WT_idx003227,train,kcat,esmc,5,WT,3227,1.11.1.7,Bacillus altitudinis,h2o2,O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c21,MAFPAGFGWAAATAAYQVEGGWDADGKGPCVWDTFTHQGGERVFKNQTGDVACGSYTLWEEDLKCIKQLGLTHYRFSLSWSRLLPDGTTGFINQKGIDYYNKIIDDLLKNGVTPIVTLYHFDLPQTLEDQGGWLSEAIIESFDKYAQFCFSTFGDRVKQWITINEANVLSVMSYDLGMFPPGIPHFGTGGYQAAHNLIKAHARSWHSYDSLFRKKQKGMVSLSLFAVWLEPADPNSVSDQEAAKRAITFHLDLFAKPIFIDGDYPEVVKSQIASMSQKQGYPSSRLPEFTEEEKKMIKGTADFFAVQYYTTRLIKYQENKKGELGILQDAEIEFFPDPSWKNVDWIYVVPWGVCKLLKYIKDTYNNPVIYITENGFPQSDPAPLDDTQRWEYFRQTFQELFKAIQLDKVNLQVYCAWSLLDNFEWNQGYSSRFGLFHVDFEDPARPRVPYTSAKEYAKIIRNNGLEAHL,1.4,0.14612803567823798,s^(-1),wildtype,SABIO, +train_WT_idx003230,train,kcat,esmc,5,WT,3230,1.11.1.9,Saccharomyces cerevisiae,reduced glutathione,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)oc2cc(O)cc(O)c12,MAFPAGFGWAAATAAYQVEGGWDADGKGPCVWDTFTHQGGERVFKNQTGDVACGSYTLWEEDLKCIKQLGLTHYRFSLSWSRLLPDGTTGFINQKGIDYYNKIIDDLLKNGVTPIVTLYHFDLPQTLEDQGGWLSEAIIESFDKYAQFCFSTFGDRVKQWITINEANVLSVMSYDLGMFPPGIPHFGTGGYQAAHNLIKAHARSWHSYDSLFRKKQKGMVSLSLFAVWLEPADPNSVSDQEAAKRAITFHLDLFAKPIFIDGDYPEVVKSQIASMSQKQGYPSSRLPEFTEEEKKMIKGTADFFAVQYYTTRLIKYQENKKGELGILQDAEIEFFPDPSWKNVDWIYVVPWGVCKLLKYIKDTYNNPVIYITENGFPQSDPAPLDDTQRWEYFRQTFQELFKAIQLDKVNLQVYCAWSLLDNFEWNQGYSSRFGLFHVDFEDPARPRVPYTSAKEYAKIIRNNGLEAHL,0.3,-0.5228787452803376,s^(-1),wildtype,SABIO, +train_WT_idx003231,train,kcat,esmc,5,WT,3231,1.11.1.9,Saccharomyces cerevisiae,cumene hydroperoxide,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,MAFPAGFGWAAATAAYQVEGGWDADGKGPCVWDTFTHQGGERVFKNQTGDVACGSYTLWEEDLKCIKQLGLTHYRFSLSWSRLLPDGTTGFINQKGIDYYNKIIDDLLKNGVTPIVTLYHFDLPQTLEDQGGWLSEAIIESFDKYAQFCFSTFGDRVKQWITINEANVLSVMSYDLGMFPPGIPHFGTGGYQAAHNLIKAHARSWHSYDSLFRKKQKGMVSLSLFAVWLEPADPNSVSDQEAAKRAITFHLDLFAKPIFIDGDYPEVVKSQIASMSQKQGYPSSRLPEFTEEEKKMIKGTADFFAVQYYTTRLIKYQENKKGELGILQDAEIEFFPDPSWKNVDWIYVVPWGVCKLLKYIKDTYNNPVIYITENGFPQSDPAPLDDTQRWEYFRQTFQELFKAIQLDKVNLQVYCAWSLLDNFEWNQGYSSRFGLFHVDFEDPARPRVPYTSAKEYAKIIRNNGLEAHL,3.05,0.48429983934678583,s^(-1),wildtype,SABIO, +train_WT_idx003232,train,kcat,esmc,5,WT,3232,1.11.1.9,Saccharomyces cerevisiae,t-butylhydroperoxide,O=C1CC(c2ccc(O)c(O)c2)Oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c21,MAFPAGFGWAAATAAYQVEGGWDADGKGPCVWDTFTHQGGERVFKNQTGDVACGSYTLWEEDLKCIKQLGLTHYRFSLSWSRLLPDGTTGFINQKGIDYYNKIIDDLLKNGVTPIVTLYHFDLPQTLEDQGGWLSEAIIESFDKYAQFCFSTFGDRVKQWITINEANVLSVMSYDLGMFPPGIPHFGTGGYQAAHNLIKAHARSWHSYDSLFRKKQKGMVSLSLFAVWLEPADPNSVSDQEAAKRAITFHLDLFAKPIFIDGDYPEVVKSQIASMSQKQGYPSSRLPEFTEEEKKMIKGTADFFAVQYYTTRLIKYQENKKGELGILQDAEIEFFPDPSWKNVDWIYVVPWGVCKLLKYIKDTYNNPVIYITENGFPQSDPAPLDDTQRWEYFRQTFQELFKAIQLDKVNLQVYCAWSLLDNFEWNQGYSSRFGLFHVDFEDPARPRVPYTSAKEYAKIIRNNGLEAHL,1.26,0.10037054511756291,s^(-1),wildtype,SABIO, +train_WT_idx003233,train,kcat,esmc,5,WT,3233,1.11.1.9,Saccharomyces cerevisiae,cumene hydroperoxide,O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,MGCAPAAHYLPGGGWRRLLVVVVALVVLDRAGARVRAADDDTGGLSRAAFPKGFVFGTATSAFQVEGMAASGGRGPSIWDPFVHTPGNIAGNGNADVTTDEYHRYKEDVDLLKSLNFDAYRFSISWSRIFPDGEGKVNTEGVAYYNNLIDYVIKQGLIPYVNLNHYDLPLALQKKYEGWLSPKIVGVFSDYAEFCFKTYGDRVKNWFTFNEPRIVAALGHDTGTDPPNRCTKCAAGGNSATEPYIVAHNIILSHATAVDRYRNKFQASQKGKIGIVLDFNWYEPLTNSTEDQAAAQRARDFHVGWFLDPLINGQYPKNMRDIVKERLPTFTPEQAKLVKGSADYFGINQYTANYMADQPAPQQAATSYSSDWHVSFIFQRNGVPIGQQANSNWLYIVPTGMYGAVNYIKEKYNNPTIIISENGMDQSGNLTREEFLHDTERIEFYKNYLTELKKAIDDGANVVAYFAWSLLDNFEWLSGYTSKFGIVYVDFTTLKRYPKDSANWFKNMLQASGPGSKSGSGTSDSQVGSATSASHPVGSAISSSHRLLLPLLVSLHFLFPSFFMFLSL,3.3,0.5185139398778875,s^(-1),wildtype,SABIO, +train_WT_idx003234,train,kcat,esmc,5,WT,3234,1.11.1.9,Mus musculus,reduced glutathione,O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1,MGCAPAAHYLPGGGWRRLLVVVVALVVLDRAGARVRAADDDTGGLSRAAFPKGFVFGTATSAFQVEGMAASGGRGPSIWDPFVHTPGNIAGNGNADVTTDEYHRYKEDVDLLKSLNFDAYRFSISWSRIFPDGEGKVNTEGVAYYNNLIDYVIKQGLIPYVNLNHYDLPLALQKKYEGWLSPKIVGVFSDYAEFCFKTYGDRVKNWFTFNEPRIVAALGHDTGTDPPNRCTKCAAGGNSATEPYIVAHNIILSHATAVDRYRNKFQASQKGKIGIVLDFNWYEPLTNSTEDQAAAQRARDFHVGWFLDPLINGQYPKNMRDIVKERLPTFTPEQAKLVKGSADYFGINQYTANYMADQPAPQQAATSYSSDWHVSFIFQRNGVPIGQQANSNWLYIVPTGMYGAVNYIKEKYNNPTIIISENGMDQSGNLTREEFLHDTERIEFYKNYLTELKKAIDDGANVVAYFAWSLLDNFEWLSGYTSKFGIVYVDFTTLKRYPKDSANWFKNMLQASGPGSKSGSGTSDSQVGSATSASHPVGSAISSSHRLLLPLLVSLHFLFPSFFMFLSL,0.24,-0.619788758288394,s^(-1),wildtype,SABIO, +train_WT_idx003235,train,kcat,esmc,5,WT,3235,1.11.1.9,Mus musculus,h2o2,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,MGCAPAAHYLPGGGWRRLLVVVVALVVLDRAGARVRAADDDTGGLSRAAFPKGFVFGTATSAFQVEGMAASGGRGPSIWDPFVHTPGNIAGNGNADVTTDEYHRYKEDVDLLKSLNFDAYRFSISWSRIFPDGEGKVNTEGVAYYNNLIDYVIKQGLIPYVNLNHYDLPLALQKKYEGWLSPKIVGVFSDYAEFCFKTYGDRVKNWFTFNEPRIVAALGHDTGTDPPNRCTKCAAGGNSATEPYIVAHNIILSHATAVDRYRNKFQASQKGKIGIVLDFNWYEPLTNSTEDQAAAQRARDFHVGWFLDPLINGQYPKNMRDIVKERLPTFTPEQAKLVKGSADYFGINQYTANYMADQPAPQQAATSYSSDWHVSFIFQRNGVPIGQQANSNWLYIVPTGMYGAVNYIKEKYNNPTIIISENGMDQSGNLTREEFLHDTERIEFYKNYLTELKKAIDDGANVVAYFAWSLLDNFEWLSGYTSKFGIVYVDFTTLKRYPKDSANWFKNMLQASGPGSKSGSGTSDSQVGSATSASHPVGSAISSSHRLLLPLLVSLHFLFPSFFMFLSL,0.98,-0.00877392430750515,s^(-1),wildtype,SABIO, +train_WT_idx003236,train,kcat,esmc,5,WT,3236,1.11.2.1,Coprinus radians,benzyl alcohol,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,MGCAPAAHYLPGGGWRRLLVVVVALVVLDRAGARVRAADDDTGGLSRAAFPKGFVFGTATSAFQVEGMAASGGRGPSIWDPFVHTPGNIAGNGNADVTTDEYHRYKEDVDLLKSLNFDAYRFSISWSRIFPDGEGKVNTEGVAYYNNLIDYVIKQGLIPYVNLNHYDLPLALQKKYEGWLSPKIVGVFSDYAEFCFKTYGDRVKNWFTFNEPRIVAALGHDTGTDPPNRCTKCAAGGNSATEPYIVAHNIILSHATAVDRYRNKFQASQKGKIGIVLDFNWYEPLTNSTEDQAAAQRARDFHVGWFLDPLINGQYPKNMRDIVKERLPTFTPEQAKLVKGSADYFGINQYTANYMADQPAPQQAATSYSSDWHVSFIFQRNGVPIGQQANSNWLYIVPTGMYGAVNYIKEKYNNPTIIISENGMDQSGNLTREEFLHDTERIEFYKNYLTELKKAIDDGANVVAYFAWSLLDNFEWLSGYTSKFGIVYVDFTTLKRYPKDSANWFKNMLQASGPGSKSGSGTSDSQVGSATSASHPVGSAISSSHRLLLPLLVSLHFLFPSFFMFLSL,6.08,0.7839035792727349,s^(-1),wildtype,SABIO, +train_WT_idx003238,train,kcat,esmc,5,WT,3238,1.11.2.1,Agrocybe aegerita,h2o2,O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,MRKFIAALRLALAAAAHLLLTLPPAQCYWLNPEIYDAGGLSRRAFPEGFVFGTAASAYQVEGMAKQGGRGPSIWDAFIEKPGTIPNNATADVTVDEYHRYKEDVNIMKNMGFDAYRFSISWSRIFPNGTGMVNQEGVDYYNRLIDYMVKKGIKPYANLYHYDLPLALHEQYLGWLSPNIVEAFADYADFCFQTFGDRVKDWFTFNEPRCVAALGYDNGFHAPGRCSGCDAGGNSTTEPYLAAHHLILSHAAAVKRYREKYQLYQKGRIGILLDFVWYEPFSDSNADRAAAQRARDFHLGWFLDPIIHGRYPYSMLEIVKDRMPTFSDEESRMVKDSIDYVGINHYTSFYMKDPGPWNLTPTSYQDDWHVGFAYERNGVPIGAQANSYWLYIVPWGINKAVTYVKETYGNPTMILSENGMDQPGNVSITQGVHDTVRIRYYRNYITELKKAIDDGAKVIGYFAWSLLDNFEWRLGYTSRFGIVYVDYKTLKRYPKDSAFWFKNMLSSKKRN,0.16,-0.7958800173440752,s^(-1),wildtype,SABIO, +train_WT_idx003239,train,kcat,esmc,5,WT,3239,1.11.2.1,Agrocybe aegerita,h2o2,O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,MKLLMLAFVFLLALATCKGDEFVCEENEPFTCNQTKLFNSGNFEKGFIFGVASSAYQVEGGRGRGLNVWDSFTHRFPEKGGADLGNGDTTCDSYTLWQKDIDVMDELNSTGYRFSIAWSRLLPKGKRSRGVNPGAIKYYNGLIDGLVAKNMTPFVTLFHWDLPQTLQDEYNGFLNKTIVDDFKDYADLCFELFGDRVKNWITINQLYTVPTRGYALGTDAPGRCSPKIDVRCPGGNSSTEPYIVAHNQLLAHAAAVDVYRTKYKDDQKGMIGPVMITRWFLPFDHSQESKDATERAKIFFHGWFMGPLTEGKYPDIMREYVGDRLPEFSETEAALVKGSYDFLGLNYYVTQYAQNNQTIVPSDVHTALMDSRTTLTSKNATGHAPGPPFNAASYYYPKGIYYVMDYFKTTYGDPLIYVTENGFSTPGDEDFEKATADYKRIDYLCSHLCFLSKVIKEKNVNVKGYFAWSLGDNYEFCNGFTVRFGLSYVDFANITGDRDLKASGKWFQKFINVTDEDSTNQDLLRSSVSSKNRDRKSLADA,1.2,0.07918124604762482,s^(-1),wildtype,SABIO, +train_WT_idx003240,train,kcat,esmc,5,WT,3240,1.11.2.1,Agrocybe aegerita,h2o2,O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,MAIPKAHYSLAVLVLLFVVVSSSQKVCNPECKAKEPFHCDNTHAFNRSGFPKNFTFGAATSAYQIEGAAHRALNGWDYFTHRYPEKVPDRSSADLACDSYDLYKDDVKLLKRMNVQAYRLSIAWSRVLPKGRLTGGVDENGITYYNNLINELKANGIEPYVTIFHWDVPQTLEDEYGGFLSTRIVEDYTNYAELLFQRFGDRVKFWITLNQPLSLALKGYGNGSYPPGRCTGCELGGDSGVEPYTVAHNQLLAHAKTVSLYRKRYQKFQGGKIGTTLIGRWFVPLNEFSELDKAAAKRAFDFFVGWFLDPLVYGKYPTIMREMVGDRLPEFTPEESALVKGSLDFLGLNYYVSQYATDAPPPTQPNAITDARVTLGFYRNGSPIGVVASSFVYYPPGFRQILNYIKDNYKNPLTYITENGVADLDLGNVTLATALADNGRIQNHCSHLSCLKCAMKDGCNVAGYFAWSLMDNYEFGNGYTLRFGMNWVNFTNPADRKEKASGKWFSKFLAK,17.0,1.2304489213782739,s^(-1),wildtype,BRENDA, +train_WT_idx003241,train,kcat,esmc,5,WT,3241,1.11.2.1,Agrocybe aegerita,h2o2,N#C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1,MALLLASAINHTAHPAGLRSHPNNESFSRHHLCSSPQNISKRRSNLSFRPRAQTISSESAGIHRLSPWEIPRRDWFPPSFLFGAATSAYQIEGAWNEDGKGPSTWDHFCHNFPEWIVDRSNGDVAADSYHMYAEDVRLLKEMGMDAYRFSISWPRILPKGTLAGGINEKGVEYYNKLIDLLLENGIEPYITIFHWDTPQALVDAYGGFLDEEDYKDYTDFAKVCFEKFGKTVKNWLTFNEPETFCSVSYGTGVLAPGRCSPGVSCAVPTGNSLSEPYIVAHNLLRAHAETVDIYNKYHKGADGRIGLALNVFGRVPYTNTFLDQQAQERSMDKCLGWFLEPVVRGDYPFSMRVSARDRVPYFKEKEQEKLVGSYDMIGINYYTSTFSKHIDLSPNNSPVLNTDDAYASQETKGPDGNAIGPPTGNAWINMYPKGLHDILMTMKNKYGNPPMYITENGMGDIDKGDLPKPVALEDHTRLDYIQRHLSVLKQSIDLGADVRGYFAWSLLDNFEWSSGYTERFGIVYVDRENGCERTMKRSARWLQEFNGAAKKVENNKILTPAGQLN,46.0,1.662757831681574,s^(-1),wildtype,BRENDA, +train_WT_idx003242,train,kcat,esmc,5,WT,3242,1.11.2.1,Agrocybe aegerita,benzyl alcohol,O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,MAPLLAAAMNHAAAHPGLRSHLVGPNNESFSRHHLPSSSPQSSKRRCNLSFTTRSARVGSQNGVQMLSPSEIPQRDWFPSDFTFGAATSAYQIEGAWNEDGKGESNWDHFCHNHPERILDGSNSDIGANSYHMYKTDVRLLKEMGMDAYRFSISWPRILPKGTKEGGINPDGIKYYRNLINLLLENGIEPYVTIFHWDVPQALEEKYGGFLDKSHKSIVEDYTYFAKVCFDNFGDKVKNWLTFNEPQTFTSFSYGTGVFAPGRCSPGLDCAYPTGNSLVEPYTAGHNILLAHAEAVDLYNKHYKRDDTRIGLAFDVMGRVPYGTSFLDKQAEERSWDINLGWFLEPVVRGDYPFSMRSLARERLPFFKDEQKEKLAGSYNMLGLNYYTSRFSKNIDISPNYSPVLNTDDAYASQEVNGPDGKPIGPPMGNPWIYMYPEGLKDLLMIMKNKYGNPPIYITENGIGDVDTKETPLPMEAALNDYKRLDYIQRHIATLKESIDLGSNVQGYFAWSLLDNFEWFAGFTERYGIVYVDRNNNCTRYMKESAKWLKEFNTAKKPSKKILTPA,29.5,1.469822015978163,s^(-1),wildtype,SABIO, +train_WT_idx003243,train,kcat,esmc,5,WT,3243,1.11.2.1,Agrocybe aegerita,benzyl alcohol,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,MAARRANCALVLVLALALLAARDAGAAAVPKPNWLGGLSRAAFPKRFVFGTATSAYQVEGMAASGGRGPSIWDAFAHTPGNVAGNQNGDVATDQYHRYKEDVNLMKSLNFDAYRFSISWSRIFPDGEGRVNQEGVAYYNNLINYLLQKGITPYVNLYHYDLPLALEKKYGGWLNAKMADLFTEYADFCFKTFGNRVKHWFTFNEPRIVALLGYDQGTNPPKRCTKCAAGGNSATEPYIVAHNFLLSHAAAVARYRTKYQAAQQGKVGIVLDFNWYEALSNSTEDQAAAQRARDFHIGWYLDPLINGHYPQIMQDLVKDRLPKFTPEQARLVKGSADYIGINQYTASYMKGQQLMQQTPTSYSADWQVTYVFAKNGKPIGPQANSNWLYIVPWGMYGCVNYIKQKYGNPTVVITENGMDQPANLSRDQYLRDTTRVHFYRSYLTQLKKAIDEGANVAGYFAWSLLDNFEWLSGYTSKFGIVYVDFNTLERHPKASAYWFRDMLKH,1.34,0.12710479836480765,s^(-1),wildtype,SABIO, +train_WT_idx003244,train,kcat,esmc,5,WT,3244,1.11.2.1,Agrocybe aegerita,benzyl alcohol,O=[N+]([O-])c1ccc(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)cc1,MAARRANCALVLVLALALLAARDAGAAAVPKPNWLGGLSRAAFPKRFVFGTATSAYQVEGMAASGGRGPSIWDAFAHTPGNVAGNQNGDVATDQYHRYKEDVNLMKSLNFDAYRFSISWSRIFPDGEGRVNQEGVAYYNNLINYLLQKGITPYVNLYHYDLPLALEKKYGGWLNAKMADLFTEYADFCFKTFGNRVKHWFTFNEPRIVALLGYDQGTNPPKRCTKCAAGGNSATEPYIVAHNFLLSHAAAVARYRTKYQAAQQGKVGIVLDFNWYEALSNSTEDQAAAQRARDFHIGWYLDPLINGHYPQIMQDLVKDRLPKFTPEQARLVKGSADYIGINQYTASYMKGQQLMQQTPTSYSADWQVTYVFAKNGKPIGPQANSNWLYIVPWGMYGCVNYIKQKYGNPTVVITENGMDQPANLSRDQYLRDTTRVHFYRSYLTQLKKAIDEGANVAGYFAWSLLDNFEWLSGYTSKFGIVYVDFNTLERHPKASAYWFRDMLKH,1.24,0.09342168516223508,s^(-1),wildtype,BRENDA, +train_WT_idx003245,train,kcat,esmc,5,WT,3245,1.11.2.1,Agrocybe aegerita,benzyl 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fuscum,4-nitrocatechol,OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,MKKRKILSLIAFLCISFIANAQQKLTSPDNNLVMTFQVDSKGAPTYELTYKNKVVIKPSTLGLELKKEDNTRTDFDWVDRRDLTKLDSKTNLYDGFEVKDTQTATFDETWQPVWGEEKEIRNHYNELAVTLYQPMNDRSIVIRFRLFNDGLGFRYEFPQQKSLNYFVIKEEHSQFGMNGDHIAFWIPGDYDTQEYDYTISRLSEIRGLMKEAITPNSSQTPFSQTGVQTALMMKTDDGLYINLHEAALVDYSCMHLNLDDKNMVFESWLTPDAKGDKGYMQTPCNTPWRTIIVSDDARNILASRITLNLNEPCKIADAASWVKPVKYIGVWWDMITGKGSWAYTDELTSVKLGETDYSKTKPNGKHSANTANVKRYIDFAAAHGFDAVLVEGWNEGWEDWFGNSKDYVFDFVTPYPDFDVKEIHRYAARKGIKMMMHHETSASVRNYERHMDKAYQFMADNGYNSVKSGYVGNIIPRGEHHYGQWMNNHYLYAVKKAADYKIMVNAHEATRPTGICRTYPNLIGNESARGTEYESFGGNKVYHTTILPFTRLVGGPMDYTPGIFETHCNKMNPANNSQVRSTIARQLALYVTMYSPLQMAADIPENYERFMDAFQFIKDVALDWDETNYLEAEPGEYITIARKAKDTDDWYVGCTAGENGHTSKLVFDFLTPGKQYIATVYADAKDADWKENPQAYTIKKGILTNKSKLNLHAANGGGYAISIKEVKDKSEAKGLKRL,91.0075,1.9590771843474235,s^(-1),wildtype,SABIO, +train_WT_idx003278,train,kcat,esmc,5,WT,3278,1.13.11.15,Brevibacterium 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+train_WT_idx003279,train,kcat,esmc,5,WT,3279,1.13.11.16,Escherichia coli,"3-(2,3-dihydroxyphenyl)propanoate",O=C[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@H](O)CO,MKKRKILSLIAFLCISFIANAQQKLTSPDNNLVMTFQVDSKGAPTYELTYKNKVVIKPSTLGLELKKEDNTRTDFDWVDRRDLTKLDSKTNLYDGFEVKDTQTATFDETWQPVWGEEKEIRNHYNELAVTLYQPMNDRSIVIRFRLFNDGLGFRYEFPQQKSLNYFVIKEEHSQFGMNGDHIAFWIPGDYDTQEYDYTISRLSEIRGLMKEAITPNSSQTPFSQTGVQTALMMKTDDGLYINLHEAALVDYSCMHLNLDDKNMVFESWLTPDAKGDKGYMQTPCNTPWRTIIVSDDARNILASRITLNLNEPCKIADAASWVKPVKYIGVWWDMITGKGSWAYTDELTSVKLGETDYSKTKPNGKHSANTANVKRYIDFAAAHGFDAVLVEGWNEGWEDWFGNSKDYVFDFVTPYPDFDVKEIHRYAARKGIKMMMHHETSASVRNYERHMDKAYQFMADNGYNSVKSGYVGNIIPRGEHHYGQWMNNHYLYAVKKAADYKIMVNAHEATRPTGICRTYPNLIGNESARGTEYESFGGNKVYHTTILPFTRLVGGPMDYTPGIFETHCNKMNPANNSQVRSTIARQLALYVTMYSPLQMAADIPENYERFMDAFQFIKDVALDWDETNYLEAEPGEYITIARKAKDTDDWYVGCTAGENGHTSKLVFDFLTPGKQYIATVYADAKDADWKENPQAYTIKKGILTNKSKLNLHAANGGGYAISIKEVKDKSEAKGLKRL,141.0,2.14921911265538,s^(-1),wildtype,SABIO, +train_WT_idx003280,train,kcat,esmc,5,WT,3280,1.13.11.16,Escherichia coli,"3-(2,3-dihydroxyphenyl)propanoate",OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,MKKRKILSLIAFLCISFIANAQQKLTSPDNNLVMTFQVDSKGAPTYELTYKNKVVIKPSTLGLELKKEDNTRTDFDWVDRRDLTKLDSKTNLYDGFEVKDTQTATFDETWQPVWGEEKEIRNHYNELAVTLYQPMNDRSIVIRFRLFNDGLGFRYEFPQQKSLNYFVIKEEHSQFGMNGDHIAFWIPGDYDTQEYDYTISRLSEIRGLMKEAITPNSSQTPFSQTGVQTALMMKTDDGLYINLHEAALVDYSCMHLNLDDKNMVFESWLTPDAKGDKGYMQTPCNTPWRTIIVSDDARNILASRITLNLNEPCKIADAASWVKPVKYIGVWWDMITGKGSWAYTDELTSVKLGETDYSKTKPNGKHSANTANVKRYIDFAAAHGFDAVLVEGWNEGWEDWFGNSKDYVFDFVTPYPDFDVKEIHRYAARKGIKMMMHHETSASVRNYERHMDKAYQFMADNGYNSVKSGYVGNIIPRGEHHYGQWMNNHYLYAVKKAADYKIMVNAHEATRPTGICRTYPNLIGNESARGTEYESFGGNKVYHTTILPFTRLVGGPMDYTPGIFETHCNKMNPANNSQVRSTIARQLALYVTMYSPLQMAADIPENYERFMDAFQFIKDVALDWDETNYLEAEPGEYITIARKAKDTDDWYVGCTAGENGHTSKLVFDFLTPGKQYIATVYADAKDADWKENPQAYTIKKGILTNKSKLNLHAANGGGYAISIKEVKDKSEAKGLKRL,105.0,2.0211892990699383,s^(-1),wildtype,SABIO, +train_WT_idx003283,train,kcat,esmc,5,WT,3283,1.13.11.18,Homo sapiens,fe2+,NC(CO)(CO)CO,MKKRKILSLIAFLCISFIANAQQKLTSPDNNLVMTFQVDSKGAPTYELTYKNKVVIKPSTLGLELKKEDNTRTDFDWVDRRDLTKLDSKTNLYDGFEVKDTQTATFDETWQPVWGEEKEIRNHYNELAVTLYQPMNDRSIVIRFRLFNDGLGFRYEFPQQKSLNYFVIKEEHSQFGMNGDHIAFWIPGDYDTQEYDYTISRLSEIRGLMKEAITPNSSQTPFSQTGVQTALMMKTDDGLYINLHEAALVDYSCMHLNLDDKNMVFESWLTPDAKGDKGYMQTPCNTPWRTIIVSDDARNILASRITLNLNEPCKIADAASWVKPVKYIGVWWDMITGKGSWAYTDELTSVKLGETDYSKTKPNGKHSANTANVKRYIDFAAAHGFDAVLVEGWNEGWEDWFGNSKDYVFDFVTPYPDFDVKEIHRYAARKGIKMMMHHETSASVRNYERHMDKAYQFMADNGYNSVKSGYVGNIIPRGEHHYGQWMNNHYLYAVKKAADYKIMVNAHEATRPTGICRTYPNLIGNESARGTEYESFGGNKVYHTTILPFTRLVGGPMDYTPGIFETHCNKMNPANNSQVRSTIARQLALYVTMYSPLQMAADIPENYERFMDAFQFIKDVALDWDETNYLEAEPGEYITIARKAKDTDDWYVGCTAGENGHTSKLVFDFLTPGKQYIATVYADAKDADWKENPQAYTIKKGILTNKSKLNLHAANGGGYAISIKEVKDKSEAKGLKRL,161.0,2.2068258760318495,s^(-1),wildtype,SABIO, +train_WT_idx003284,train,kcat,esmc,5,WT,3284,1.13.11.2,Pseudomonas stutzeri,catechol,O=[N+]([O-])c1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1,MLRPVETPTREIKKLDGLWAFSLDRENCGIDQRWWESALQESRAIAVPGSFNDQFADADIRNYAGNVWYQREVFIPKGWAGQRIVLRFDAVTHYGKVWVNNQEVMEHQGGYTPFEADVTPYVIAGKSVRITVCVNNELNWQTIPPGMVITDENGKKKQSYFHDFFNYAGIHRSVMLYTTPNTWVDDITVVTHVAQDCNHASVDWQVVANGDVSVELRDADQQVVATGQGTSGTLQVVNPHLWQPGEGYLYELCVTAKSQTECDIYPLRVGIRSVAVKGEQFLINHKPFYFTGFGRHEDADLRGKGFDNVLMVHDHALMDWIGANSYRTSHYPYAEEMLDWADEHGIVVIDETAAVGFNLSLGIGFEAGNKPKELYSEEAVNGETQQAHLQAIKELIARDKNHPSVVMWSIANEPDTRPQGAREYFAPLAEATRKLDPTRPITCVNVMFCDAHTDTISDLFDVLCLNRYYGWYVQSGDLETAEKVLEKELLAWQEKLHQPIIITEYGVDTLAGLHSMYTDMWSEEYQCAWLDMYHRVFDRVSAVVGEQVWNFADFATSQGILRVGGNKKGIFTRDRKPKSAAFLLQKRWTGMNFGEKPQQGGKQ,0.001,-3.0,s^(-1),wildtype,SABIO, +train_WT_idx003286,train,kcat,esmc,5,WT,3286,1.13.11.20,Rattus norvegicus,l-cysteine,O=[N+]([O-])c1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1,MKVVNVPSNGREKFKKNWKFCVGTGRLGLALQKEYLDHLKLVQEKIGFRYIRGHGLLSDDVGIYREVEIDGEMKPFYNFTYIDRIVDSYLALNIRPFIEFGFMPKALASGDQTVFYWKGNVTPPKDYNKWRDLIVAVVSHFIERYGIEEVRTWLFEVWNEPNLVNFWKDANKQEYFKLYEVTARAVKSVDPHLQVGGPAICGGSDEWITDFLHFCAERRVPVDFVSRHAYTSKAPHKKTFEYYYQELELEPPEDMLEQFKTVRALIRQSPFPHLPLHITEYNTSYSPINPVHDTALNAAYIARILSEGGDYVDSFSYWTFSDVFEEMDVPKALFHGGFGLVALHSIPKPTFHAFTFFNALGDELLYRDGEMIVTRRKDGSIAAVLWNLVMEKGEGLTKEVQLVIPVSFSAVFIKRQIVNEQYGNAWRVWKQMGRPRFPSRQAVETLPSAQPHVMTEQRRATDGVIHLSIVLSKNEVTLIEIEQVRDETSTYVGLDDGEITSYSS,57.0,1.7558748556724915,s^(-1),wildtype,SABIO, +train_WT_idx003287,train,kcat,esmc,5,WT,3287,1.13.11.20,Rattus norvegicus,l-cysteine,O=[N+]([O-])c1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1,MATNLFFNAHHSPVGAFASFTLGFPGKSGGLDLELARPPRQNVFIGVESPHEPGLYHILPFAETAGEDESKRYDIENPDPNPQKPNILIPFAKERIEREFRVATDTWKAGDLTLTIYSPVKAVPDPETASEEELKLALVPAVIVEMTIDNTNGTRTRRAFFGFEGTDPYTSMRRIDDTCPQLRGVGQGRILGIASKDEGVRSALHFSMEDILTATLEENWTFGLGKVGALIADVPAGEKKTYQFAVCFYRGGCVTAGMDASYFYTRFFHNIEEVGLYALEQAEVLKEQAFRSNELIEKEWLSDDQKFMMAHAIRSYYGNTQLLEHEGKPIWVVNEGEYRMMNTFDLTVDQLFFELKMNPWTVKNVLDFYVERYSYEDRVRFPGDETEYPGGISFTHDMGVANTFSRPHYSSYELYGISGCFSHMTHEQLVNWVLCAAVYIEQTKDWAWRDRRLTILEQCLESMVRRDHPDPEKRNGVMGLDSTRTMGGAEITTYDSLDVSLGQARNNLYLAGKCWAAYVALEKLFRDVGKEELAALAREQAEKCAATIVSHVTEDGYIPAVMGEGNDSKIIPAIEGLVFPYFTNCHEALREDGRFGDYIRALRQHLQYVLREGICLFPDGGWKISSTSNNSWLSKIYLCQFIARRILGWEWDEQGKRADAAHVAWLTHPTLSIWSWSDQIIAGEISGSKYYPRGVTSILWLEEGE,16.3,1.212187604403958,s^(-1),wildtype,SABIO, +train_WT_idx003288,train,kcat,esmc,5,WT,3288,1.13.11.20,Bacillus cereus,l-cysteine,O=[N+]([O-])c1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1[N+](=O)[O-],MATNLFFNAHHSPVGAFASFTLGFPGKSGGLDLELARPPRQNVFIGVESPHEPGLYHILPFAETAGEDESKRYDIENPDPNPQKPNILIPFAKERIEREFRVATDTWKAGDLTLTIYSPVKAVPDPETASEEELKLALVPAVIVEMTIDNTNGTRTRRAFFGFEGTDPYTSMRRIDDTCPQLRGVGQGRILGIASKDEGVRSALHFSMEDILTATLEENWTFGLGKVGALIADVPAGEKKTYQFAVCFYRGGCVTAGMDASYFYTRFFHNIEEVGLYALEQAEVLKEQAFRSNELIEKEWLSDDQKFMMAHAIRSYYGNTQLLEHEGKPIWVVNEGEYRMMNTFDLTVDQLFFELKMNPWTVKNVLDFYVERYSYEDRVRFPGDETEYPGGISFTHDMGVANTFSRPHYSSYELYGISGCFSHMTHEQLVNWVLCAAVYIEQTKDWAWRDRRLTILEQCLESMVRRDHPDPEKRNGVMGLDSTRTMGGAEITTYDSLDVSLGQARNNLYLAGKCWAAYVALEKLFRDVGKEELAALAREQAEKCAATIVSHVTEDGYIPAVMGEGNDSKIIPAIEGLVFPYFTNCHEALREDGRFGDYIRALRQHLQYVLREGICLFPDGGWKISSTSNNSWLSKIYLCQFIARRILGWEWDEQGKRADAAHVAWLTHPTLSIWSWSDQIIAGEISGSKYYPRGVTSILWLEEGE,50.0,1.6989700043360187,s^(-1),wildtype,SABIO, +train_WT_idx003289,train,kcat,esmc,5,WT,3289,1.13.11.20,Bacillus subtilis,l-cysteine,O=[N+]([O-])c1ccccc1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O,MATNLFFNAHHSPVGAFASFTLGFPGKSGGLDLELARPPRQNVFIGVESPHEPGLYHILPFAETAGEDESKRYDIENPDPNPQKPNILIPFAKERIEREFRVATDTWKAGDLTLTIYSPVKAVPDPETASEEELKLALVPAVIVEMTIDNTNGTRTRRAFFGFEGTDPYTSMRRIDDTCPQLRGVGQGRILGIASKDEGVRSALHFSMEDILTATLEENWTFGLGKVGALIADVPAGEKKTYQFAVCFYRGGCVTAGMDASYFYTRFFHNIEEVGLYALEQAEVLKEQAFRSNELIEKEWLSDDQKFMMAHAIRSYYGNTQLLEHEGKPIWVVNEGEYRMMNTFDLTVDQLFFELKMNPWTVKNVLDFYVERYSYEDRVRFPGDETEYPGGISFTHDMGVANTFSRPHYSSYELYGISGCFSHMTHEQLVNWVLCAAVYIEQTKDWAWRDRRLTILEQCLESMVRRDHPDPEKRNGVMGLDSTRTMGGAEITTYDSLDVSLGQARNNLYLAGKCWAAYVALEKLFRDVGKEELAALAREQAEKCAATIVSHVTEDGYIPAVMGEGNDSKIIPAIEGLVFPYFTNCHEALREDGRFGDYIRALRQHLQYVLREGICLFPDGGWKISSTSNNSWLSKIYLCQFIARRILGWEWDEQGKRADAAHVAWLTHPTLSIWSWSDQIIAGEISGSKYYPRGVTSILWLEEGE,73.0,1.863322860120456,s^(-1),wildtype,SABIO, +train_WT_idx003290,train,kcat,esmc,5,WT,3290,1.13.11.20,Streptomyces coelicolor,l-cysteine,Cc1cc(=O)oc2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)ccc12,MATNLFFNAHHSPVGAFASFTLGFPGKSGGLDLELARPPRQNVFIGVESPHEPGLYHILPFAETAGEDESKRYDIENPDPNPQKPNILIPFAKERIEREFRVATDTWKAGDLTLTIYSPVKAVPDPETASEEELKLALVPAVIVEMTIDNTNGTRTRRAFFGFEGTDPYTSMRRIDDTCPQLRGVGQGRILGIASKDEGVRSALHFSMEDILTATLEENWTFGLGKVGALIADVPAGEKKTYQFAVCFYRGGCVTAGMDASYFYTRFFHNIEEVGLYALEQAEVLKEQAFRSNELIEKEWLSDDQKFMMAHAIRSYYGNTQLLEHEGKPIWVVNEGEYRMMNTFDLTVDQLFFELKMNPWTVKNVLDFYVERYSYEDRVRFPGDETEYPGGISFTHDMGVANTFSRPHYSSYELYGISGCFSHMTHEQLVNWVLCAAVYIEQTKDWAWRDRRLTILEQCLESMVRRDHPDPEKRNGVMGLDSTRTMGGAEITTYDSLDVSLGQARNNLYLAGKCWAAYVALEKLFRDVGKEELAALAREQAEKCAATIVSHVTEDGYIPAVMGEGNDSKIIPAIEGLVFPYFTNCHEALREDGRFGDYIRALRQHLQYVLREGICLFPDGGWKISSTSNNSWLSKIYLCQFIARRILGWEWDEQGKRADAAHVAWLTHPTLSIWSWSDQIIAGEISGSKYYPRGVTSILWLEEGE,80.0,1.9030899869919435,s^(-1),wildtype,SABIO, +train_WT_idx003291,train,kcat,esmc,5,WT,3291,1.13.11.20,Arabidopsis thaliana,l-cysteine,O=[N+]([O-])c1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1[N+](=O)[O-],MIKVRVPDFSDKKFSDRWRYCVGTGRLGLALQKEYIETLKYVKENIDFKYIRGHGLLCDDVGIYREDVVGDEVKPFYNFTYIDRIFDSFLEIGIRPFVEIGFMPKKLASGTQTVFYWEGNVTPPKDYEKWSDLVKAVLHHFISRYGIEEVLKWPFEIWNEPNLKEFWKDADEKEYFKLYKVTAKAIKEVNENLKVGGPAICGGADYWIEDFLNFCYEENVPVDFVSRHATTSKQGEYTPHLIYQEIMPSEYMLNEFKTVREIIKNSHFPNLPFHITEYNTSYSPQNPVHDTPFNAAYIARILSEGGDYVDSFSYWTFSDVFEERDVPRSQFHGGFGLVALNMIPKPTFYTFKFFNAMGEEMLYRDEHMLVTRRDDGSVALIAWNEVMDKTENPDEDYEVEIPVRFRDVFIKRQLIDEEHGNPWGTWIHMGRPRYPSKEQVNTLREVAKPEIMTSQPVANDGYLNLKFKLGKNAVVLYELTERIDESSTYIGLDDSKINGY,8.9,0.9493900066449128,s^(-1),wildtype,SABIO, +train_WT_idx003292,train,kcat,esmc,5,WT,3292,1.13.11.20,Arabidopsis thaliana,l-cysteine,Cc1cc(=O)oc2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)ccc12,MAHSMSRPVAATAAALLALALPQALAQANTSYVDYNIEANPDLYPLCIETIPLSFPDCQNGPLRSHLICDETATPYDRAASLISLFTLDELIANTGNTGLGVSRLGLPAYQVWSEALHGLDRANFSDSGAYNWATSFPQPILTTAALNRTLIHQIASIISTQGRAFNNAGRYGLDVYAPNINTFRHPVWGRGQETPGEDVSLAAVYAYEYITGIQGPDPESNLKLAATAKHYAGYDIENWHNHSRLGNDMNITQQDLSEYYTPQFHVAARDAKVQSVMCAYNAVNGVPACADSYFLQTLLRDTFGFVDHGYVSSDCDAAYNIYNPHGYASSQAAAAAEAILAGTDIDCGTTYQWHLNESITAGDLSRDDIEQGVIRLYTTLVQAGYFDSNTTKANNPYRDLSWSDVLETDAWNISYQAATQGIVLLKNSNNVLPLTEKAYPPSNTTVALIGPWANATTQLLGNYYGNAPYMISPRAAFEEAGYKVNFAEGTGISSTSTSGFAAALSAAQSADVIIYAGGIDNTLEAEALDRESIAWPGNQLDLIQKLASAAGKKPLIVLQMGGGQVDSSSLKNNTKVSALLWGGYPGQSGGFALRDIITGKKNPAGRLVTTQYPASYAEEFPATDMNLRPEGDNPGQTYKWYTGEAVYEFGHGLFYTTFAESSSNTTTKEVKLNIQDILSRTHEELASITQLPVLNFTANIRNTGKLESDYTAMVFANTSDAGPAPYPKKWLVGWDRLGEVKVGETRELRVPVEVGSFARVNEDGDWVLFPGTFELALNLERKVRVKVVLEGEEEVVLKWPGKE,17.7,1.2479732663618066,s^(-1),wildtype,SABIO, +train_WT_idx003293,train,kcat,esmc,5,WT,3293,1.13.11.20,Arabidopsis thaliana,fe2+,O=[N+]([O-])c1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1,MAHSMSRPVAATAAALLALALPQALAQANTSYVDYNIEANPDLYPLCIETIPLSFPDCQNGPLRSHLICDETATPYDRAASLISLFTLDELIANTGNTGLGVSRLGLPAYQVWSEALHGLDRANFSDSGAYNWATSFPQPILTTAALNRTLIHQIASIISTQGRAFNNAGRYGLDVYAPNINTFRHPVWGRGQETPGEDVSLAAVYAYEYITGIQGPDPESNLKLAATAKHYAGYDIENWHNHSRLGNDMNITQQDLSEYYTPQFHVAARDAKVQSVMCAYNAVNGVPACADSYFLQTLLRDTFGFVDHGYVSSDCDAAYNIYNPHGYASSQAAAAAEAILAGTDIDCGTTYQWHLNESITAGDLSRDDIEQGVIRLYTTLVQAGYFDSNTTKANNPYRDLSWSDVLETDAWNISYQAATQGIVLLKNSNNVLPLTEKAYPPSNTTVALIGPWANATTQLLGNYYGNAPYMISPRAAFEEAGYKVNFAEGTGISSTSTSGFAAALSAAQSADVIIYAGGIDNTLEAEALDRESIAWPGNQLDLIQKLASAAGKKPLIVLQMGGGQVDSSSLKNNTKVSALLWGGYPGQSGGFALRDIITGKKNPAGRLVTTQYPASYAEEFPATDMNLRPEGDNPGQTYKWYTGEAVYEFGHGLFYTTFAESSSNTTTKEVKLNIQDILSRTHEELASITQLPVLNFTANIRNTGKLESDYTAMVFANTSDAGPAPYPKKWLVGWDRLGEVKVGETRELRVPVEVGSFARVNEDGDWVLFPGTFELALNLERKVRVKVVLEGEEEVVLKWPGKE,70.0,1.845098040014257,s^(-1),wildtype,SABIO, +train_WT_idx003294,train,kcat,esmc,5,WT,3294,1.13.11.20,Arabidopsis thaliana,l-ascorbate,O=[N+]([O-])c1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1,MGSSSPLTRRNRAPPSSVSSVYLIFLCFFLYFLNFSNAQSSPVFACDVAANPSLAAYGFCNTVLKIEYRVADLVARLTLQEKIGFLVSKANGVTRLGIPTYEWWSEALHGVSYIGPGTHFSSQVPGATSFPQVILTAASFNVSLFQAIGKVVSTEARAMYNVGLAGLTYWSPNVNIFRDPRWGRGQETPGEDPLLASKYASGYVKGLQETDGGDSNRLKVAACCKHYTAYDVDNWKGVERYSFNAVVTQQDMDDTYQPPFKSCVVDGNVASVMCSYNQVNGKPTCADPDLLSGVIRGEWKLNGYIVSDCDSVDVLYKNQHYTKTPAEAAAISILAGLDLNCGSFLGQHTEEAVKSGLVNEAAIDKAISNNFLTLMRLGFFDGNPKNQIYGGLGPTDVCTSANQELAADAARQGIVLLKNTGCLPLSPKSIKTLAVIGPNANVTKTMIGNYEGTPCKYTTPLQGLAGTVSTTYLPGCSNVACAVADVAGATKLAATADVSVLVIGADQSIEAESRDRVDLHLPGQQQELVIQVAKAAKGPVLLVIMSGGGFDITFAKNDPKIAGILWVGYPGEAGGIAIADIIFGRYNPSGKLPMTWYPQSYVEKVPMTIMNMRPDKASGYPGRTYRFYTGETVYAFGDGLSYTKFSHTLVKAPSLVSLGLEENHVCRSSECQSLDAIGPHCENAVSGGGSAFEVHIKVRNGGDREGIHTVFLFTTPPAIHGSPRKHLVGFEKIRLGKREEAVVRFKVEICKDLSVVDEIGKRKIGLGKHLLHVGDLKHSLSIRI,1.65,0.21748394421390627,s^(-1),wildtype,SABIO, +train_WT_idx003298,train,kcat,esmc,5,WT,3298,1.13.11.24,Bacillus 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subtilis,quercetin,OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]3O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,MARKGVDVAVALVLVALAAFPAVHSIGVCNGVLGNNLPAPSDVVTLYRSKRIDAMRIYEPESKVLTALSGTGIAVLMDVGPALPSLASSPSAAAAWVKANVSSFPGVSFRYIAVRNEVMDSAGQSTILPAMRNVQRALAAAGSPIKVSTSVRFDVFNNTSPPSNGVLADKSGFLRPILNFLARPARPLLANVYPYFAYKGNPRDIQLTFATFVPGSTTVNDNGLTYTNLFDAMVDSIYAALEKAGTPGVKVVISESGWPSDQGFGATAQNARAYNQGLINHVGNGSPKKAGALESYIFAMFNENLKDGDELEKNFGLFKPNMSPAYAITF,36.0,1.5563025007672873,s^(-1),wildtype,SABIO, +train_WT_idx003304,train,kcat,esmc,5,WT,3304,1.13.11.24,Bacillus subtilis,quercetin,C[C@@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@H](O)[C@H](O)[C@H]1O,MALSISQVAFEHHRTALGIGETQPRVSWRFDGNVSDWEQRAYEIEVKRAGHDADVFRSESSDSVLVPWPSSPLQSGEEATVRVRSFGSDGQHDTPWSDAVTVEPGLLTPDDWHDAVVIASDRPTEVDATHRPIQFRKEFSVDDSYVSARLYITALGLYEARINDQRVGDHVMAPGWQSYQYRHEYNTYDVTDLLKQGPNAIGVTVGEGWYSGRIGYDGGKRNIYGDTLGLLSLLVVTKSDGSKLYIPSDSSWKSSTGPIISSEIYDGEEYDSRLEQKGWSQVGFNSTGWLGTHELSFPKERLASPDGPPVRRVAEHKLANVFSSASGKTVLDFGQNLVGWLRIRVKGPKGQTIRFVHTEVMENGEVATRPLRQAKATDHFTLSGEGVQEWEPSFTYHGFRYVQVDGWPADTPLDENSVTAIVVHSDMERTGYFECSNPLISKLHENILWSMRGNFFSIPTDCPQRDERLGWTGDIHAFSRTANFIYDTAGFLRAWLKDARSEQLNHSYSLPYVIPNIHGNGETPTSIWGDAIVGVPWQLYESFGDKVMLEEQYGGAKDWVDKGIVRNDVGLWDRSTFQWADWLDPKAPADDPGDATTNKYLVSDAYLLHSTDMLANISTSLSKGEEASNYTEWHAKLTKEFQKAWITSNGTMANETQTGLALPLYFDLFPSAEQAQSAAKRLVNIIKQNDYKVGTGFAGTHLLGHTLSKYGESDAFYSMLRQTEVPSWLYQVVMNGTTTWERWDSMLPNGSINPGQMTSFNHYAVGSVGSWLHEVIGGLSPAEPGWRRINIEVVPGGDLQQASTKFLTPYGMASTKWWLDGQDQSCGGFDFHLVAEVPPNTRATVVLPGKGGEKVDVGSGVHEYHVRCVKL,412.0,2.6148972160331345,s^(-1),wildtype,SABIO, 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subtilis,quercetin,Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,MGTQDPGNMGTGVPASEQISCAKEDPQVYCPEETGGTKDVQVTDCKSPEDSRPPKETDCCNPEDSGQLMVSYEGKAMGYQVPPFGWRICLAHEFTEKRKPFQANNVSLSNMIKHIGMGLRYLQWWYRKTHVEKKTPFIDMINSVPLRQIYGCPLGGIGGGTITRGWRGQFCRWQLNPGMYQHRTVIADQFTVCLRREGQTVYQQVLSLERPSVLRSWNWGLCGYFAFYHALYPRAWTVYQLPGQNVTLTCRQITPILPHDYQDSSLPVGVFVWDVENEGDEALDVSIMFSMRNGLGGGDDAPGGLWNEPFCLERSGETVRGLLLHHPTLPNPYTMAVAARVTAATTVTHITAFDPDSTGQQVWQDLLQDGQLDSPTGQSTPTQKGVGIAGAVCVSSKLRPRGQCRLEFSLAWDMPRIMFGAKGQVHYRRYTRFFGQDGDAAPALSHYALCRYAEWEERISAWQSPVLDDRSLPAWYKSALFNELYFLADGGTVWLEVLEDSLPEELGRNMCHLRPTLRDYGRFGYLEGQEYRMYNTYDVHFYASFALIMLWPKLELSLQYDMALATLREDLTRRRYLMSGVMAPVKRRNVIPHDIGDPDDEPWLRVNAYLIHDTADWKDLNLKFVLQVYRDYYLTGDQNFLKDMWPVCLAVMESEMKFDKDHDGLIENGGYADQTYDGWVTTGPSAYCGGLWLAAVAVMVQMAALCGAQDIQDKFSSILSRGQEAYERLLWNGRYYNYDSSSRPQSRSVMSDQCAGQWFLKACGLGEGDTEVFPTQHVVRALQTIFELNVQAFAGGAMGAVNGMQPHGVPDKSSVQSDEVWVGVVYGLAATMIQEGLTWEGFQTAEGCYRTVWERLGLAFQTPEAYCQQRVFRSLAYMRPLSIWAMQLALQQQQHKKASWPKVKQGTGLRTGPMFGPKEAMANLSPE,78.33333,1.8939465890714573,s^(-1),wildtype,SABIO, 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subtilis,quercetin,O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c([N+](=O)[O-])c1,MAQLTLEEKAGLCSGESFWRTKAIDRLGIPSIMMTDGPHGLRKQAGEADHLGLNESIPATCFPTAAGLASSWDRELVRKVGEALGKESQAENVSILLGPGANIKRSPLCGRNFEYFSEDPYLTGELAAAHIAGVQSQGVGTSLKHFAVNNQEHRRMTTDAVVDERTLREIYLTGFEIAVKKSQPWTVMSAYNRMNGTYCSENETLLTRILKEEWGHEGIVVSDWGAVNEAAASVAAGMELEMPSSHGIGQRKIVAAVESGELSVEALDRAVTRLLTVIFKAVDSRKTDATYDKEAHHLLAREIARESMVLLKNEGNLLPLAKTGKLAIIGAMAEQVRYQGGGSSHIKPTKLDSIRDEIEKSARSAEIRYSKGYLLESDESDESLLNEAKQAAADSDVAVLFVGLPDRYESEGYDRTHLNLPANHIELIERIASVQPNVVVILSNGSPVVMPWLGHAKAVLEAYLGGQAAGGAIADLLFGDANPSGKLAETFPHSLKHNPSHPFYPGEGDRTEYREGIFVGYRYFDAKDIEPLFPFGHGLSYTAFSYSGLKLDKSEMTDRDIVQVRVNVKNTGGRFGKETVQLYVHSRNSSVIRPEKELKGFAKVSLNPEEEQTVTFALDKRSFAYYNAELKEWHAETGEYEILIGSSSRDIALRTALTVQSTTEIVPTFHRNTTLGELMENPATLPILAHLQSMAPQQQAQSDSVSPDMMMAMMRYMPLRALLPFTGGAMTEETLGMLLEQFNQAVRGEKNQPHASEGSSAAFNEYSTLGDLLAHEAAVAVLEKHLPGISTNPMISMGKGLTLKQLAGIPQANIPEELISTIVTDLSVVRG,470.0,2.6720978579357175,s^(-1),wildtype,SABIO, 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subtilis,quercetin,O=[N+]([O-])c1ccc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)cc1,MFSRRNLLALGLAATVSAGPCDIYEAGDTPCVAAHSTTRALYSSFSGALYQLQRGSDDTTTTISPLTAGGIADASAQDTFCANTTCLITIIYDQSGNGNHLTQAPPGGFDGPDTDGYDNLASAIGAPVTLNGQKAYGVFMSPGTGYRNNEATGTATGDEAEGMYAVLDGTHYNDACCFDYGNAETSSTDTGAGHMEAIYLGNSTTWGYGAGDGPWIMVDMENNLFSGADEGYNSGDPSISYRFVTAAVKGGADKWAIRGANAASGSLSTYYSGARPDYSGYNPMSKEGAIILGIGGDNSNGAQGTFYEGVMTSGYPSDDTENSVQENIVAAKYVVGSLVSGPSFTSGEVVSLRVTTPGYTTRYIAHTDTTVNTQVVDDDSSTTLKEEASWTVVTGLANSQCFSFESVDTPGSYIRHYNFELLLNANDGTKQFHEDATFCPQAALNGEGTSLRSWSYPTRYFRHYENVLYAASNGGVQTFDSKTSFNNDVSFEIETAFAS,990.0,2.99563519459755,s^(-1),wildtype,SABIO, +train_WT_idx003309,train,kcat,esmc,5,WT,3309,1.13.11.27,Streptomyces avermitilis,o2,O=[N+]([O-])c1ccc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)cc1,MVAFSALSGVSALSLLLCLVQHAHGVSLKVSTQGGNSSSPILYGFMFEDINHSGDGGIYGQLLQNPGLQGTTPNLTAWAAVGDATIAIDGDSPLTSAIPSTIKLDVADDATGAVGLTNEGYWGIPVDGSEFQSSFWIKGDYSGDITVRLVGNYTGTEYGSATITHTSTADNFTQASVKFPTTKAPDGNVLYELTVDGSVAAGSSLNFGYLTLFGETYKSRENGLKPQLANVLADMKGSFLRFPGGNNLEGNSAENRWKWNETIGDLWDRPGREGTWTYYNTDGLGLHEYFYWCEDLGLVPVLGVWDGFALESGGNTPITGDALTPYIDDVLNELEYILGDTSTTYGAWRAANGQEEPWNLTMVEIGNEDMLGGGCESYAERFTAFYDAIHAAYPDLILIASTSEADCLPESMPEGSWVDYHDYSTPDGLVGQFNYFDNLDRSVPYFIGEYSRWEIDWPNMKGSVSEAVFMIGFERNSDVVKMAAYAPLLQLVNSTQWTPDLIGYTQSPDDIFLSTSYYVQEMFSRNRGDTIKEVTSDSDFGPLYWVASSAGDSYYVKLANYGSETQDLTVSIPGTSTGKLTVLADNDPDAYNSDTQTLVTPSESTVQASNGTFTFSLPAWAVAVLAAN,990.0,2.99563519459755,s^(-1),wildtype,SABIO, +train_WT_idx003310,train,kcat,esmc,5,WT,3310,1.13.11.31,Homo 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sapiens,nad+,CCO,STAGKVIKCKAAVLWETNKPFSIEEIEVAPPKAHEVRIKMVATGICRTDDHAATGNFVTPLPIVLGHEGAGIVESVGEGVTSVKPGDKVIPLFSPQCGKCRVCKHPESNLCIKNDLAAPRGTLLDGTCRFTCKGKSIHNFLSTSTYSQYTVVDEMAVAKIDEASPLEKVCLIGCGFTTGYGSAVQFAKVTPGSSCAVFGLGGVGLSVIIGCKTAGAARIIGVDTNKDKFAKAKELGATECINPLDYNKPIAEVLQEMTDGGVDFSFEVVGQLDTMMSALDSCHAACGVSVIIGVPPNAQNLSVNPMLLLGGRTWKGAIFGGYKSKDAVPKLVADFMAKKFPLEPLITHVLPFEKINEGFDLLRSGKSIRTVLTF,3.383333,0.5293447447419335,s^(-1),wildtype,SABIO, +train_WT_idx000027,train,kcat,esmc,5,WT,27,1.1.1.1,Homo sapiens,nad+,CCCCO,STAGKVIKCKAAVLWETNKPFSIEEIEVAPPKAHEVRIKMVATGICRTDDHAATGNFVTPLPIVLGHEGAGIVESVGEGVTSVKPGDKVIPLFSPQCGKCRVCKHPESNLCIKNDLAAPRGTLLDGTCRFTCKGKSIHNFLSTSTYSQYTVVDEMAVAKIDEASPLEKVCLIGCGFTTGYGSAVQFAKVTPGSSCAVFGLGGVGLSVIIGCKTAGAARIIGVDTNKDKFAKAKELGATECINPLDYNKPIAEVLQEMTDGGVDFSFEVVGQLDTMMSALDSCHAACGVSVIIGVPPNAQNLSVNPMLLLGGRTWKGAIFGGYKSKDAVPKLVADFMAKKFPLEPLITHVLPFEKINEGFDLLRSGKSIRTVLTF,2.958333,0.471047058072877,s^(-1),wildtype,SABIO, +train_WT_idx000028,train,kcat,esmc,5,WT,28,1.1.1.1,Homo sapiens,nad+,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,STAGKVIKCKAAVLWETNKPFSIEEIEVAPPKAHEVRIKMVATGICRTDDHAATGNFVTPLPIVLGHEGAGIVESVGEGVTSVKPGDKVIPLFSPQCGKCRVCKHPESNLCIKNDLAAPRGTLLDGTCRFTCKGKSIHNFLSTSTYSQYTVVDEMAVAKIDEASPLEKVCLIGCGFTTGYGSAVQFAKVTPGSSCAVFGLGGVGLSVIIGCKTAGAARIIGVDTNKDKFAKAKELGATECINPLDYNKPIAEVLQEMTDGGVDFSFEVVGQLDTMMSALDSCHAACGVSVIIGVPPNAQNLSVNPMLLLGGRTWKGAIFGGYKSKDAVPKLVADFMAKKFPLEPLITHVLPFEKINEGFDLLRSGKSIRTVLTF,2.35,0.37106786227173627,s^(-1),wildtype,SABIO, +train_WT_idx000029,train,kcat,esmc,5,WT,29,1.1.1.1,Homo sapiens,nad+,CCCCCCO,STAGKVIKCKAAVLWETNKPFSIEEIEVAPPKAHEVRIKMVATGICRTDDHAATGNFVTPLPIVLGHEGAGIVESVGEGVTSVKPGDKVIPLFSPQCGKCRVCKHPESNLCIKNDLAAPRGTLLDGTCRFTCKGKSIHNFLSTSTYSQYTVVDEMAVAKIDEASPLEKVCLIGCGFTTGYGSAVQFAKVTPGSSCAVFGLGGVGLSVIIGCKTAGAARIIGVDTNKDKFAKAKELGATECINPLDYNKPIAEVLQEMTDGGVDFSFEVVGQLDTMMSALDSCHAACGVSVIIGVPPNAQNLSVNPMLLLGGRTWKGAIFGGYKSKDAVPKLVADFMAKKFPLEPLITHVLPFEKINEGFDLLRSGKSIRTVLTF,2.8,0.4471580313422192,s^(-1),wildtype,SABIO, +train_WT_idx000030,train,kcat,esmc,5,WT,30,1.1.1.1,Homo sapiens,nad+,O=C(O)CCCCCCCCCCCO,STAGKVIKCKAAVLWETNKPFSIEEIEVAPPKAHEVRIKMVATGICRTDDHAATGNFVTPLPIVLGHEGAGIVESVGEGVTSVKPGDKVIPLFSPQCGKCRVCKHPESNLCIKNDLAAPRGTLLDGTCRFTCKGKSIHNFLSTSTYSQYTVVDEMAVAKIDEASPLEKVCLIGCGFTTGYGSAVQFAKVTPGSSCAVFGLGGVGLSVIIGCKTAGAARIIGVDTNKDKFAKAKELGATECINPLDYNKPIAEVLQEMTDGGVDFSFEVVGQLDTMMSALDSCHAACGVSVIIGVPPNAQNLSVNPMLLLGGRTWKGAIFGGYKSKDAVPKLVADFMAKKFPLEPLITHVLPFEKINEGFDLLRSGKSIRTVLTF,2.4833335,0.3950350471759101,s^(-1),wildtype,SABIO, +train_WT_idx000031,train,kcat,esmc,5,WT,31,1.1.1.1,Homo sapiens,nad+,OC1CCCCC1,STAGKVIKCKAAVLWETNKPFSIEEIEVAPPKAHEVRIKMVATGICRTDDHAATGNFVTPLPIVLGHEGAGIVESVGEGVTSVKPGDKVIPLFSPQCGKCRVCKHPESNLCIKNDLAAPRGTLLDGTCRFTCKGKSIHNFLSTSTYSQYTVVDEMAVAKIDEASPLEKVCLIGCGFTTGYGSAVQFAKVTPGSSCAVFGLGGVGLSVIIGCKTAGAARIIGVDTNKDKFAKAKELGATECINPLDYNKPIAEVLQEMTDGGVDFSFEVVGQLDTMMSALDSCHAACGVSVIIGVPPNAQNLSVNPMLLLGGRTWKGAIFGGYKSKDAVPKLVADFMAKKFPLEPLITHVLPFEKINEGFDLLRSGKSIRTVLTF,2.075,0.31701810104811157,s^(-1),wildtype,SABIO, +train_WT_idx000032,train,kcat,esmc,5,WT,32,1.1.1.1,Homo sapiens,nad+,CC[C@@H](C)O,STAGKVIKCKAAVLWETNKPFSIEEIEVAPPKAHEVRIKMVATGICRTDDHAATGNFVTPLPIVLGHEGAGIVESVGEGVTSVKPGDKVIPLFSPQCGKCRVCKHPESNLCIKNDLAAPRGTLLDGTCRFTCKGKSIHNFLSTSTYSQYTVVDEMAVAKIDEASPLEKVCLIGCGFTTGYGSAVQFAKVTPGSSCAVFGLGGVGLSVIIGCKTAGAARIIGVDTNKDKFAKAKELGATECINPLDYNKPIAEVLQEMTDGGVDFSFEVVGQLDTMMSALDSCHAACGVSVIIGVPPNAQNLSVNPMLLLGGRTWKGAIFGGYKSKDAVPKLVADFMAKKFPLEPLITHVLPFEKINEGFDLLRSGKSIRTVLTF,1.02500015,0.010723928947058536,s^(-1),wildtype,SABIO, +train_WT_idx000033,train,kcat,esmc,5,WT,33,1.1.1.1,Homo sapiens,nad+,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSTAGKVIKCKAAVLWELHKPFTIEDIEVAPPKAHEVRIKMVATGVCRSDDHVVSGTLVTPLPAVLGHEGAGIVESVGEGVTCVKPGDKVIPLFSPQCGECRICKHPESNFCSRSDLLMPRGTLREGTSRFSCKGKQIHNFISTSTFSQYTVVDDIAVAKIDGASPLDKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVIIGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYSKPIQEVLQEMTDGGVDFSFEVIGRLDTMTSALLSCHAACGVSVVVGVPPNAQNLSMNPMLLLLGRTWKGAIFGGFKSKDSVPKLVADFMAKKFPLDPLITHVLPFEKINEAFDLLRSGKSIRTVLTF,1.916667,0.2825466654994366,s^(-1),wildtype,SABIO, +train_WT_idx000034,train,kcat,esmc,5,WT,34,1.1.1.1,Homo sapiens,nad+,CCCCCCO,MGTQGKVIKCKAAIAWKTGSPLCIEEIEVSPPKACEVRIQVIATCVCPTDINATDPKKKALFPVVLGHECAGIVESVGPGVTNFKPGDKVIPFFAPQCKRCKLCLSPLTNLCGKLRNFKYPTIDQELMEDRTSRFTCKGRSIYHFMGVSSFSQYTVVSEANLARVDDEANLERVCLIGCGFSSGYGAAINTAKVTPSSTCAVFGLGCVGLSAIIGCKIAGASRIIAIDINGEKFPKAKALGATDCLNPRELDKPVQDVITELTAGGVDYSLDCAGTAQTLKAAVDCTVLGWGSCTVVGAKVDKMTIPTVDVILGRSINGTFFGGWKSVDSVPNLVSDYKNKKFDLDLLVTHALPFESINDAIDLMKEGKSIRTILTF,30.83333,1.4890204310686128,s^(-1),wildtype,SABIO, +train_WT_idx000035,train,kcat,esmc,5,WT,35,1.1.1.1,Homo sapiens,nad+,CCO,MSTAGKVIKCKAAVLWELHKPFTIEDIEVAPPKAHEVRIKMVATGVCRSDDHVVSGTLVTPLPAVLGHEGAGIVESVGEGVTCVKPGDKVIPLFSPQCGECRICKHPESNFCSRSDLLMPRGTLREGTSRFSCKGKQIHNFISTSTFSQYTVVDDIAVAKIDGASPLDKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVIIGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYSKPIQEVLQEMTDGGVDFSFEVIGRLDTMTSALLSCHAACGVSVVVGVPPNAQNLSMNPMLLLLGRTWKGAIFGGFKSKDSVPKLVADFMAKKFPLDPLITHVLPFEKINEAFDLLRSGKSIRTVLTF,4.416667,0.6450946563301051,s^(-1),wildtype,SABIO, 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lactis,acetaldehyde,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSTAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICHTDDHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQNLSINPMLLLTGRTWKGAVYGGFKSKEGIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTVLTF,0.1833333,-0.7367586441880588,s^(-1),wildtype,SABIO, +train_WT_idx000038,train,kcat,esmc,5,WT,38,1.1.1.1,Kluyveromyces lactis,nadph,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1,MSTAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICHTDDHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQNLSINPMLLLTGRTWKGAVYGGFKSKEGIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTVLTF,0.18,-0.744727494896694,s^(-1),wildtype,SABIO, +train_WT_idx000039,train,kcat,esmc,5,WT,39,1.1.1.1,Rattus norvegicus,ethanol,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1,MSTAGKVIKCKAAVLWELHKPFTIEDIEVAPPKAHEVRIKMVATGVCRSDDHVVSGTLVTPLPAVLGHEGAGIVESVGEGVTCVKPGDKVIPLFSPQCGECRICKHPESNFCSRSDLLMPRGTLREGTSRFSCKGKQIHNFISTSTFSQYTVVDDIAVAKIDGASPLDKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVIIGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYSKPIQEVLQEMTDGGVDFSFEVIGRLDTMTSALLSCHAACGVSVVVGVPPNAQNLSMNPMLLLLGRTWKGAIFGGFKSKDSVPKLVADFMAKKFPLDPLITHVLPFEKINEAFDLLRSGKSIRTVLTF,0.9166667,-0.03778854509687349,s^(-1),wildtype,SABIO, +train_WT_idx000040,train,kcat,esmc,5,WT,40,1.1.1.1,Rattus norvegicus,1-octanol,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1,MGTQGKVIKCKAAIAWKTGSPLCIEEIEVSPPKACEVRIQVIATCVCPTDINATDPKKKALFPVVLGHECAGIVESVGPGVTNFKPGDKVIPFFAPQCKRCKLCLSPLTNLCGKLRNFKYPTIDQELMEDRTSRFTCKGRSIYHFMGVSSFSQYTVVSEANLARVDDEANLERVCLIGCGFSSGYGAAINTAKVTPSSTCAVFGLGCVGLSAIIGCKIAGASRIIAIDINGEKFPKAKALGATDCLNPRELDKPVQDVITELTAGGVDYSLDCAGTAQTLKAAVDCTVLGWGSCTVVGAKVDKMTIPTVDVILGRSINGTFFGGWKSVDSVPNLVSDYKNKKFDLDLLVTHALPFESINDAIDLMKEGKSIRTILTF,2.083333,0.31875869313729016,s^(-1),wildtype,SABIO, +train_WT_idx000042,train,kcat,esmc,5,WT,42,1.1.1.1,Rattus norvegicus,1-octanol,CC1=C(/C=C/C(C)=C\C=C\C(C)=C\CO)C(C)(C)CCC1,MSTAGKVIKCKAAVLWELHKPFTIEDIEVAPPKAHEVRIKMVATGVCRSDDHVVSGTLVTPLPAVLGHEGAGIVESVGEGVTCVKPGDKVIPLFSPQCGECRICKHPESNFCSRSDLLMPRGTLREGTSRFSCKGKQIHNFISTSTFSQYTVVDDIAVAKIDGASPLDKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVIIGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYSKPIQEVLQEMTDGGVDFSFEVIGRLDTMTSALLSCHAACGVSVVVGVPPNAQNLSMNPMLLLLGRTWKGAIFGGFKSKDSVPKLVADFMAKKFPLDPLITHVLPFEKINEAFDLLRSGKSIRTVLTF,0.3833333,-0.41642345213078996,s^(-1),wildtype,SABIO, +train_WT_idx000044,train,kcat,esmc,5,WT,44,1.1.1.1,Rattus norvegicus,1-octanol,CC1=C(/C=C/C(C)=C/C=C\C(C)=C\CO)C(C)(C)CCC1,MSTAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICHTDDHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQNLSINPMLLLTGRTWKGAVYGGFKSKEGIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTVLTF,0.01416667,-1.848732222482426,s^(-1),wildtype,SABIO, +train_WT_idx000045,train,kcat,esmc,5,WT,45,1.1.1.1,Rattus norvegicus,1-octanol,CC1=C(/C=C/C(C)=C/C=C\C(C)=C\CO)C(C)(C)CCC1,MGTKGKVIKCKAAIAWEAGKPLCIEEVEVAPPKAHEVRIQIIATSLCHTDATVIDSKFEGLAFPVIVGHEAAGIVESIGPGVTNVKPGDKVIPLYAPLCRKCKFCLSPLTNLCGKISNLKSPASDQQLMEDKTSRFTCKGKPVYHFFGTSTFSQYTVVSDINLAKIDDDANLERVCLLGCGFSTGYGAAINNAKVTPGSTCAVFGLGGVGLSAVMGCKAAGASRIIGIDINSEKFVKAKALGATDCLNPRDLHKPIQEVIIELTKGGVDFALDCAGGSETMKAALDCTTAGWGSCTFIGVAAGSKGLTIFPEELIIGRTINGTFFGGWKSVDSIPKLVTDYKNKKFNLDALVTHTLPFDKISEAFDLMNQGKSVRTILIF,3.166667,0.5006023962843915,s^(-1),wildtype,SABIO, +train_WT_idx000047,train,kcat,esmc,5,WT,47,1.1.1.1,Rattus norvegicus,nadh,CC1=C(/C=C/C(C)=C/C=C\C(C)=C\CO)C(C)(C)CCC1,MGTQGKVIKCKAAIAWKTGSPLCIEEIEVSPPKACEVRIQVIATCVCPTDINATDPKKKALFPVVLGHECAGIVESVGPGVTNFKPGDKVIPFFAPQCKRCKLCLSPLTNLCGKLRNFKYPTIDQELMEDRTSRFTCKGRSIYHFMGVSSFSQYTVVSEANLARVDDEANLERVCLIGCGFSSGYGAAINTAKVTPSSTCAVFGLGCVGLSAIIGCKIAGASRIIAIDINGEKFPKAKALGATDCLNPRELDKPVQDVITELTAGGVDYSLDCAGTAQTLKAAVDCTVLGWGSCTVVGAKVDKMTIPTVDVILGRSINGTFFGGWKSVDSVPNLVSDYKNKKFDLDLLVTHALPFESINDAIDLMKEGKSIRTILTF,3.75,0.5740312677277188,s^(-1),wildtype,SABIO, +train_WT_idx000049,train,kcat,esmc,5,WT,49,1.1.1.1,Rattus norvegicus,nadh,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1,MSTAGKVIKCKAAVLWELHKPFTIEDIEVAPPKAHEVRIKMVATGVCRSDDHVVSGTLVTPLPAVLGHEGAGIVESVGEGVTCVKPGDKVIPLFSPQCGECRICKHPESNFCSRSDLLMPRGTLREGTSRFSCKGKQIHNFISTSTFSQYTVVDDIAVAKIDGASPLDKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVIIGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYSKPIQEVLQEMTDGGVDFSFEVIGRLDTMTSALLSCHAACGVSVVVGVPPNAQNLSMNPMLLLLGRTWKGAIFGGFKSKDSVPKLVADFMAKKFPLDPLITHVLPFEKINEAFDLLRSGKSIRTVLTF,0.3166667,-0.49939760371560843,s^(-1),wildtype,SABIO, +train_WT_idx000050,train,kcat,esmc,5,WT,50,1.1.1.1,Rattus norvegicus,nadh,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1,MGTQGKVIKCKAAIAWKTGSPLCIEEIEVSPPKACEVRIQVIATCVCPTDINATDPKKKALFPVVLGHECAGIVESVGPGVTNFKPGDKVIPFFAPQCKRCKLCLSPLTNLCGKLRNFKYPTIDQELMEDRTSRFTCKGRSIYHFMGVSSFSQYTVVSEANLARVDDEANLERVCLIGCGFSSGYGAAINTAKVTPSSTCAVFGLGCVGLSAIIGCKIAGASRIIAIDINGEKFPKAKALGATDCLNPRELDKPVQDVITELTAGGVDYSLDCAGTAQTLKAAVDCTVLGWGSCTVVGAKVDKMTIPTVDVILGRSINGTFFGGWKSVDSVPNLVSDYKNKKFDLDLLVTHALPFESINDAIDLMKEGKSIRTILTF,0.55,-0.2596373105057561,s^(-1),wildtype,SABIO, +train_WT_idx000051,train,kcat,esmc,5,WT,51,1.1.1.1,Rattus norvegicus,butanal,CC1=C(/C=C\C(C)=C\C=C\C(C)=C\C=O)C(C)(C)CCC1,MGTKGKVIKCKAAIAWEAGKPLCIEEVEVAPPKAHEVRIQIIATSLCHTDATVIDSKFEGLAFPVIVGHEAAGIVESIGPGVTNVKPGDKVIPLYAPLCRKCKFCLSPLTNLCGKISNLKSPASDQQLMEDKTSRFTCKGKPVYHFFGTSTFSQYTVVSDINLAKIDDDANLERVCLLGCGFSTGYGAAINNAKVTPGSTCAVFGLGGVGLSAVMGCKAAGASRIIGIDINSEKFVKAKALGATDCLNPRDLHKPIQEVIIELTKGGVDFALDCAGGSETMKAALDCTTAGWGSCTFIGVAAGSKGLTIFPEELIIGRTINGTFFGGWKSVDSIPKLVTDYKNKKFNLDALVTHTLPFDKISEAFDLMNQGKSVRTILIF,1.333333,0.12493862803466593,s^(-1),wildtype,SABIO, +train_WT_idx000052,train,kcat,esmc,5,WT,52,1.1.1.1,Rattus norvegicus,nad+,CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C=O)C(C)(C)CCC1,MSTAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICHTDDHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQNLSINPMLLLTGRTWKGAVYGGFKSKEGIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTVLTF,0.0375,-1.4259687322722812,s^(-1),wildtype,SABIO, +train_WT_idx000053,train,kcat,esmc,5,WT,53,1.1.1.1,Rattus norvegicus,12-hydroxydodecanoic acid,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MSTAGKVIKCKAAVLWELHKPFTIEDIEVAPPKAHEVRIKMVATGVCRSDDHVVSGTLVTPLPAVLGHEGAGIVESVGEGVTCVKPGDKVIPLFSPQCGECRICKHPESNFCSRSDLLMPRGTLREGTSRFSCKGKQIHNFISTSTFSQYTVVDDIAVAKIDGASPLDKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVIIGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYSKPIQEVLQEMTDGGVDFSFEVIGRLDTMTSALLSCHAACGVSVVVGVPPNAQNLSMNPMLLLLGRTWKGAIFGGFKSKDSVPKLVADFMAKKFPLDPLITHVLPFEKINEAFDLLRSGKSIRTVLTF,0.2833333,-0.5477023800988412,s^(-1),wildtype,SABIO, +train_WT_idx000054,train,kcat,esmc,5,WT,54,1.1.1.1,Rattus norvegicus,cyclohexanol,CC1=C(/C=C/C(C)=C\C=C\C(C)=C\C=O)C(C)(C)CCC1,MGTQGKVIKCKAAIAWKTGSPLCIEEIEVSPPKACEVRIQVIATCVCPTDINATDPKKKALFPVVLGHECAGIVESVGPGVTNFKPGDKVIPFFAPQCKRCKLCLSPLTNLCGKLRNFKYPTIDQELMEDRTSRFTCKGRSIYHFMGVSSFSQYTVVSEANLARVDDEANLERVCLIGCGFSSGYGAAINTAKVTPSSTCAVFGLGCVGLSAIIGCKIAGASRIIAIDINGEKFPKAKALGATDCLNPRELDKPVQDVITELTAGGVDYSLDCAGTAQTLKAAVDCTVLGWGSCTVVGAKVDKMTIPTVDVILGRSINGTFFGGWKSVDSVPNLVSDYKNKKFDLDLLVTHALPFESINDAIDLMKEGKSIRTILTF,3.166667,0.5006023962843915,s^(-1),wildtype,SABIO, +train_WT_idx000056,train,kcat,esmc,5,WT,56,1.1.1.1,Rattus norvegicus,1-pentanol,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MSTAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICHTDDHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQNLSINPMLLLTGRTWKGAVYGGFKSKEGIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTVLTF,1.128333335,0.05243741894299918,s^(-1),wildtype,SABIO, +train_WT_idx000057,train,kcat,esmc,5,WT,57,1.1.1.1,Rattus norvegicus,2-buten-1-ol,CC1=C(/C=C/C(C)=C/C=C\C(C)=C\C=O)C(C)(C)CCC1,MSTAGKVIKCKAAVLWELHKPFTIEDIEVAPPKAHEVRIKMVATGVCRSDDHVVSGTLVTPLPAVLGHEGAGIVESVGEGVTCVKPGDKVIPLFSPQCGECRICKHPESNFCSRSDLLMPRGTLREGTSRFSCKGKQIHNFISTSTFSQYTVVDDIAVAKIDGASPLDKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVIIGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYSKPIQEVLQEMTDGGVDFSFEVIGRLDTMTSALLSCHAACGVSVVVGVPPNAQNLSMNPMLLLLGRTWKGAIFGGFKSKDSVPKLVADFMAKKFPLDPLITHVLPFEKINEAFDLLRSGKSIRTVLTF,0.1233333,-0.9089196480295703,s^(-1),wildtype,SABIO, +train_WT_idx000058,train,kcat,esmc,5,WT,58,1.1.1.1,Rattus norvegicus,2-buten-1-ol,CC1=C(/C=C/C(C)=C/C=C/C(C)=C\C=O)C(C)(C)CCC1,MGTKGKVIKCKAAIAWEAGKPLCIEEVEVAPPKAHEVRIQIIATSLCHTDATVIDSKFEGLAFPVIVGHEAAGIVESIGPGVTNVKPGDKVIPLYAPLCRKCKFCLSPLTNLCGKISNLKSPASDQQLMEDKTSRFTCKGKPVYHFFGTSTFSQYTVVSDINLAKIDDDANLERVCLLGCGFSTGYGAAINNAKVTPGSTCAVFGLGGVGLSAVMGCKAAGASRIIGIDINSEKFVKAKALGATDCLNPRDLHKPIQEVIIELTKGGVDFALDCAGGSETMKAALDCTTAGWGSCTFIGVAAGSKGLTIFPEELIIGRTINGTFFGGWKSVDSIPKLVTDYKNKKFNLDALVTHTLPFDKISEAFDLMNQGKSVRTILIF,0.1833333,-0.7367586441880588,s^(-1),wildtype,SABIO, +train_WT_idx000060,train,kcat,esmc,5,WT,60,1.1.1.1,Rattus norvegicus,2-buten-1-ol,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPWQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNNSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP,3.475,0.5409548089261327,s^(-1),wildtype,SABIO, +train_WT_idx000061,train,kcat,esmc,5,WT,61,1.1.1.1,Rattus norvegicus,cyclohexanol,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MRAVRLVEIGKPLSLQEIGVPKPKGPQVLIKVEAAGVCHSDVHMRQGRFGNLRIVEDLGVKLPVTLGHEIAGKIEEVGDEVVGYSKGDLVAVNPWQGEGNCYYCRIGEEHLCDSPRWLGINFDGAYAEYVIVPHYKYMYKLRRLNAVEAAPLTCSGITTYRAVRKASLDPTKTLLVVGAGGGLGTMAVQIAKAVSGATIIGVDVREEAVEAAKRAGADYVINASMQDPLAEIRRITESKGVDAVIDLNNSEKTLSVYPKALAKQGKYVMVGLFGADLHYHAPLITLSEIQFVGSLVGNQSDFLGIMRLAEAGKVKPMITKTMKLEEANEAIDNLENFKAIGRQVLIP,6.233333500000001,0.7947203634289884,s^(-1),wildtype,SABIO, +train_WT_idx000063,train,kcat,esmc,5,WT,63,1.1.1.1,Rattus norvegicus,1-butanol,CCCCCCCCO,MSTAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICHTDDHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQNLSINPMLLLTGRTWKGAVYGGFKSKEGIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTVLTF,0.6416667,-0.19269049831439122,s^(-1),wildtype,SABIO, +train_WT_idx000064,train,kcat,esmc,5,WT,64,1.1.1.1,Rattus norvegicus,12-hydroxydodecanoic acid,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1,MGTKGKVIKCKAAIAWEAGKPLCIEEVEVAPPKAHEVRIQIIATSLCHTDATVIDSKFEGLAFPVIVGHEAAGIVESIGPGVTNVKPGDKVIPLYAPLCRKCKFCLSPLTNLCGKISNLKSPASDQQLMEDKTSRFTCKGKPVYHFFGTSTFSQYTVVSDINLAKIDDDANLERVCLLGCGFSTGYGAAINNAKVTPGSTCAVFGLGGVGLSAVMGCKAAGASRIIGIDINSEKFVKAKALGATDCLNPRDLHKPIQEVIIELTKGGVDFALDCAGGSETMKAALDCTTAGWGSCTFIGVAAGSKGLTIFPEELIIGRTINGTFFGGWKSVDSIPKLVTDYKNKKFNLDALVTHTLPFDKISEAFDLMNQGKSVRTILIF,2.116667,0.3256525389651397,s^(-1),wildtype,SABIO, +train_WT_idx000065,train,kcat,esmc,5,WT,65,1.1.1.1,Coturnix coturnix japonica,ethanol,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1O,MGTKGKVIKCKAAIAWEAGKPLCIEEVEVAPPKAHEVRIQIIATSLCHTDATVIDSKFEGLAFPVIVGHEAAGIVESIGPGVTNVKPGDKVIPLYAPLCRKCKFCLSPLTNLCGKISNLKSPASDQQLMEDKTSRFTCKGKPVYHFFGTSTFSQYTVVSDINLAKIDDDANLERVCLLGCGFSTGYGAAINNAKVTPGSTCAVFGLGGVGLSAVMGCKAAGASRIIGIDINSEKFVKAKALGATDCLNPRDLHKPIQEVIIELTKGGVDFALDCAGGSETMKAALDCTTAGWGSCTFIGVAAGSKGLTIFPEELIIGRTINGTFFGGWKSVDSIPKLVTDYKNKKFNLDALVTHTLPFDKISEAFDLMNQGKSVRTILIF,34.16667,1.533602653042302,s^(-1),wildtype,SABIO, +train_WT_idx000067,train,kcat,esmc,5,WT,67,1.1.1.1,Coturnix coturnix japonica,cyclohexanol,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CCC1=O,MGTKGKVIKCKAAIAWEAGKPLCIEEVEVAPPKAHEVRIQIIATSLCHTDATVIDSKFEGLAFPVIVGHEAAGIVESIGPGVTNVKPGDKVIPLYAPLCRKCKFCLSPLTNLCGKISNLKSPASDQQLMEDKTSRFTCKGKPVYHFFGTSTFSQYTVVSDINLAKIDDDANLERVCLLGCGFSTGYGAAINNAKVTPGSTCAVFGLGGVGLSAVMGCKAAGASRIIGIDINSEKFVKAKALGATDCLNPRDLHKPIQEVIIELTKGGVDFALDCAGGSETMKAALDCTTAGWGSCTFIGVAAGSKGLTIFPEELIIGRTINGTFFGGWKSVDSIPKLVTDYKNKKFNLDALVTHTLPFDKISEAFDLMNQGKSVRTILIF,20.0,1.3010299956639813,s^(-1),wildtype,SABIO, +train_WT_idx000068,train,kcat,esmc,5,WT,68,1.1.1.1,Coturnix coturnix japonica,cyclohexanol,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CC=C1,MSTAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICHTDDHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQNLSINPMLLLTGRTWKGAVYGGFKSKEGIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTVLTF,0.2166667,-0.6642078312622763,s^(-1),wildtype,SABIO, +train_WT_idx000069,train,kcat,esmc,5,WT,69,1.1.1.1,Coturnix coturnix japonica,cyclohexanol,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=O)C(C)(C)CC=C1,MGTKGKVIKCKAAIAWEAGKPLCIEEVEVAPPKAHEVRIQIIATSLCHTDATVIDSKFEGLAFPVIVGHEAAGIVESIGPGVTNVKPGDKVIPLYAPLCRKCKFCLSPLTNLCGKISNLKSPASDQQLMEDKTSRFTCKGKPVYHFFGTSTFSQYTVVSDINLAKIDDDANLERVCLLGCGFSTGYGAAINNAKVTPGSTCAVFGLGGVGLSAVMGCKAAGASRIIGIDINSEKFVKAKALGATDCLNPRDLHKPIQEVIIELTKGGVDFALDCAGGSETMKAALDCTTAGWGSCTFIGVAAGSKGLTIFPEELIIGRTINGTFFGGWKSVDSIPKLVTDYKNKKFNLDALVTHTLPFDKISEAFDLMNQGKSVRTILIF,1.216667,0.08517172872158552,s^(-1),wildtype,SABIO, +train_WT_idx000072,train,kcat,esmc,5,WT,72,1.1.1.1,Coturnix coturnix japonica,fomepizole,OCc1ccccc1,MGTKGKVIKCKAAIAWEAGKPLCIEEVEVAPPKAHEVRIQIIATSLCHTDATVIDSKFEGLAFPVIVGHEAAGIVESIGPGVTNVKPGDKVIPLYAPLCRKCKFCLSPLTNLCGKISNLKSPASDQQLMEDKTSRFTCKGKPVYHFFGTSTFSQYTVVSDINLAKIDDDANLERVCLLGCGFSTGYGAAINNAKVTPGSTCAVFGLGGVGLSAVMGCKAAGASRIIGIDINSEKFVKAKALGATDCLNPRDLHKPIQEVIIELTKGGVDFALDCAGGSETMKAALDCTTAGWGSCTFIGVAAGSKGLTIFPEELIIGRTINGTFFGGWKSVDSIPKLVTDYKNKKFNLDALVTHTLPFDKISEAFDLMNQGKSVRTILIF,9.166667,0.9622114549031265,s^(-1),wildtype,SABIO, +train_WT_idx000073,train,kcat,esmc,5,WT,73,1.1.1.1,Coturnix coturnix japonica,benzyl alcohol,OCCc1c[nH]c2ccccc12,MGTKGKVIKCKAAIAWEAGKPLCIEEVEVAPPKAHEVRIQIIATSLCHTDATVIDSKFEGLAFPVIVGHEAAGIVESIGPGVTNVKPGDKVIPLYAPLCRKCKFCLSPLTNLCGKISNLKSPASDQQLMEDKTSRFTCKGKPVYHFFGTSTFSQYTVVSDINLAKIDDDANLERVCLLGCGFSTGYGAAINNAKVTPGSTCAVFGLGGVGLSAVMGCKAAGASRIIGIDINSEKFVKAKALGATDCLNPRDLHKPIQEVIIELTKGGVDFALDCAGGSETMKAALDCTTAGWGSCTFIGVAAGSKGLTIFPEELIIGRTINGTFFGGWKSVDSIPKLVTDYKNKKFNLDALVTHTLPFDKISEAFDLMNQGKSVRTILIF,1.833333,0.2632413558119412,s^(-1),wildtype,SABIO, +train_WT_idx000074,train,kcat,esmc,5,WT,74,1.1.1.1,Coturnix coturnix japonica,nadh,O=C(O)CCCCCCCCCCCCCCCO,MGTKGKVIKCKAAIAWEAGKPLCIEEVEVAPPKAHEVRIQIIATSLCHTDATVIDSKFEGLAFPVIVGHEAAGIVESIGPGVTNVKPGDKVIPLYAPLCRKCKFCLSPLTNLCGKISNLKSPASDQQLMEDKTSRFTCKGKPVYHFFGTSTFSQYTVVSDINLAKIDDDANLERVCLLGCGFSTGYGAAINNAKVTPGSTCAVFGLGGVGLSAVMGCKAAGASRIIGIDINSEKFVKAKALGATDCLNPRDLHKPIQEVIIELTKGGVDFALDCAGGSETMKAALDCTTAGWGSCTFIGVAAGSKGLTIFPEELIIGRTINGTFFGGWKSVDSIPKLVTDYKNKKFNLDALVTHTLPFDKISEAFDLMNQGKSVRTILIF,6.166667,0.7900504971587281,s^(-1),wildtype,SABIO, +train_WT_idx000075,train,kcat,esmc,5,WT,75,1.1.1.1,Mesocricetus auratus,ethanol,CC(C)O,MGTKGKVIKCKAAIAWEAGKPLCIEEVEVAPPKAHEVRIQIIATSLCHTDATVIDSKFEGLAFPVIVGHEAAGIVESIGPGVTNVKPGDKVIPLYAPLCRKCKFCLSPLTNLCGKISNLKSPASDQQLMEDKTSRFTCKGKPVYHFFGTSTFSQYTVVSDINLAKIDDDANLERVCLLGCGFSTGYGAAINNAKVTPGSTCAVFGLGGVGLSAVMGCKAAGASRIIGIDINSEKFVKAKALGATDCLNPRDLHKPIQEVIIELTKGGVDFALDCAGGSETMKAALDCTTAGWGSCTFIGVAAGSKGLTIFPEELIIGRTINGTFFGGWKSVDSIPKLVTDYKNKKFNLDALVTHTLPFDKISEAFDLMNQGKSVRTILIF,0.75,-0.12493873660829995,s^(-1),wildtype,SABIO, +train_WT_idx000076,train,kcat,esmc,5,WT,76,1.1.1.1,Mesocricetus auratus,ethanol,CCO,MSTAGKVIKCKAAVLWEEKKPFSIEEVEVAPPKAHEVRIKMVATGICRSDDHVVSGTLVTPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFTPQCGKCRVCKHPEGNFCLKNDLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVTALSCCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGAIFGGFKSKDSVPKLVADFMAKKFALDPLITHVLPFEKINEGFDLLRSGESIRTILTF,7.8,0.8920946026904804,s^(-1),wildtype,SABIO, +train_WT_idx000081,train,kcat,esmc,5,WT,81,1.1.1.1,Mesocricetus auratus,ethanol,CCCCCCO,MSTAGKVIKCKAAVLWEEKKPFSIEEVEVAPPKAHEVRIKMVATGICRSDDHVVSGTLVTPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFTPQCGKCRVCKHPEGNFCLKNDLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVTALSCCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGAIFGGFKSKDSVPKLVADFMAKKFALDPLITHVLPFEKINEGFDLLRSGESIRTILTF,4.65,0.667452952889954,s^(-1),wildtype,SABIO, +train_WT_idx000082,train,kcat,esmc,5,WT,82,1.1.1.1,Mesocricetus auratus,ethanol,OC1CCCCC1,MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAAGICRSDEHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRICKNPESNYCLKNDLGNPRGTLQDGTRRFTCSGKPIHHFVGVSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSINPMLLLTGRTWKGAIFGGFKSKESVPKLVADFMAKKFSLDALITNILPFEKINEGFDLLRSGKSIRTVLTF,1.966667,0.29373083053170973,s^(-1),wildtype,SABIO, +train_WT_idx000083,train,kcat,esmc,5,WT,83,1.1.1.1,Mesocricetus auratus,ethanol,OC1CCCCC1,MSTAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICHTDDHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQNLSINPMLLLTGRTWKGAVYGGFKSKEGIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTVLTF,0.2,-0.6989700043360187,s^(-1),wildtype,SABIO, +train_WT_idx000084,train,kcat,esmc,5,WT,84,1.1.1.1,Mesocricetus auratus,1-butanol,CO,MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAAGICRSDEHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRICKNPESNYCLKNDLGNPRGTLQDGTRRFTCSGKPIHHFVGVSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSINPMLLLTGRTWKGAIFGGFKSKESVPKLVADFMAKKFSLDALITNILPFEKINEGFDLLRSGKSIRTVLTF,0.21666665,-0.664207931484076,s^(-1),wildtype,SABIO, +train_WT_idx000087,train,kcat,esmc,5,WT,87,1.1.1.1,Mesocricetus auratus,nad+,O=C(O)CCCCCCCCCCCCCCCO,MSTAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICHTDDHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQNLSINPMLLLTGRTWKGAVYGGFKSKEGIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTVLTF,1.1166665,0.04792348749710604,s^(-1),wildtype,SABIO, +train_WT_idx000089,train,kcat,esmc,5,WT,89,1.1.1.1,Mesocricetus auratus,nad+,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAVGICGTDDHVVSGTMVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLAIPQCGKCRICKNPESNYCLKNDVSNPQGTLQDGTSRFTCRRKPIHHFLGISTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAIMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSMNPMLLLTGRTWKGAILGGFKSKECVPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTILMF,2.6666665,0.42596870512887514,s^(-1),wildtype,SABIO, +train_WT_idx000090,train,kcat,esmc,5,WT,90,1.1.1.1,Mesocricetus auratus,nad+,OC1CCCCC1,MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAVGICGTDDHVVSGTMVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLAIPQCGKCRICKNPESNYCLKNDVSNPQGTLQDGTSRFTCRRKPIHHFLGISTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAIMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSMNPMLLLTGRTWKGAILGGFKSKECVPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTILMF,1.966667,0.29373083053170973,s^(-1),wildtype,SABIO, +train_WT_idx000091,train,kcat,esmc,5,WT,91,1.1.1.1,Mesocricetus auratus,nad+,O=C(O)CCCCCCCCCCCCCCCO,MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAVGICGTDDHVVSGTMVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLAIPQCGKCRICKNPESNYCLKNDVSNPQGTLQDGTSRFTCRRKPIHHFLGISTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAIMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSMNPMLLLTGRTWKGAILGGFKSKECVPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTILMF,1.8333335,0.26324147425589617,s^(-1),wildtype,SABIO, +train_WT_idx000092,train,kcat,esmc,5,WT,92,1.1.1.1,Mesocricetus auratus,1-hexanol,OCc1ccccc1,MSTAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICHTDDHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQNLSINPMLLLTGRTWKGAVYGGFKSKEGIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTVLTF,0.9666667,-0.014723241845034825,s^(-1),wildtype,SABIO, +train_WT_idx000093,train,kcat,esmc,5,WT,93,1.1.1.1,Mesocricetus auratus,12-hydroxydodecanoic acid,OCc1ccccc1,MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAAGICRSDEHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRICKNPESNYCLKNDLGNPRGTLQDGTRRFTCSGKPIHHFVGVSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSINPMLLLTGRTWKGAIFGGFKSKESVPKLVADFMAKKFSLDALITNILPFEKINEGFDLLRSGKSIRTVLTF,1.916667,0.2825466654994366,s^(-1),wildtype,SABIO, +train_WT_idx000095,train,kcat,esmc,5,WT,95,1.1.1.1,Mesocricetus auratus,cyclohexanol,OCCO,MSTAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICHTDDHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQNLSINPMLLLTGRTWKGAVYGGFKSKEGIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTVLTF,0.8333333,-0.07918126341940442,s^(-1),wildtype,SABIO, +train_WT_idx000096,train,kcat,esmc,5,WT,96,1.1.1.1,Mesocricetus auratus,cyclohexanol,OCCO,MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAVGICGTDDHVVSGTMVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLAIPQCGKCRICKNPESNYCLKNDVSNPQGTLQDGTSRFTCRRKPIHHFLGISTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAIMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSMNPMLLLTGRTWKGAILGGFKSKECVPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTILMF,1.01666665,0.007178577507541628,s^(-1),wildtype,SABIO, +train_WT_idx000097,train,kcat,esmc,5,WT,97,1.1.1.1,Mesocricetus auratus,(r)-2-butanol,CO,MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAVGICGTDDHVVSGTMVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLAIPQCGKCRICKNPESNYCLKNDVSNPQGTLQDGTSRFTCRRKPIHHFLGISTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAIMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSMNPMLLLTGRTWKGAILGGFKSKECVPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTILMF,0.2,-0.6989700043360187,s^(-1),wildtype,SABIO, +train_WT_idx000098,train,kcat,esmc,5,WT,98,1.1.1.1,Mesocricetus auratus,(r)-2-butanol,CCO,MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAAGICRSDEHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRICKNPESNYCLKNDLGNPRGTLQDGTRRFTCSGKPIHHFVGVSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSINPMLLLTGRTWKGAIFGGFKSKESVPKLVADFMAKKFSLDALITNILPFEKINEGFDLLRSGKSIRTVLTF,2.366667,0.37413715516764545,s^(-1),wildtype,SABIO, +train_WT_idx000099,train,kcat,esmc,5,WT,99,1.1.1.1,Mesocricetus auratus,(r)-2-butanol,CCO,MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAVGICGTDDHVVSGTMVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLAIPQCGKCRICKNPESNYCLKNDVSNPQGTLQDGTSRFTCRRKPIHHFLGISTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAIMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSMNPMLLLTGRTWKGAILGGFKSKECVPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTILMF,3.333333,0.5228787018508873,s^(-1),wildtype,SABIO, +train_WT_idx000100,train,kcat,esmc,5,WT,100,1.1.1.1,Mesocricetus auratus,(r)-2-butanol,CCCCCCCCO,MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAAGICRSDEHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRICKNPESNYCLKNDLGNPRGTLQDGTRRFTCSGKPIHHFVGVSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSINPMLLLTGRTWKGAIFGGFKSKESVPKLVADFMAKKFSLDALITNILPFEKINEGFDLLRSGKSIRTVLTF,1.01666685,0.007178662942514721,s^(-1),wildtype,SABIO, +train_WT_idx000101,train,kcat,esmc,5,WT,101,1.1.1.1,Mus musculus,nad+,C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12,MSTAGKVIKCKAAVLWEQKKPFSIEEVEVAPPKAHEVRIKMVAAGICRSDDHVVSGTLVAPLPVIAGHEAAGIVESIGEGVTTVRPGDKVIPLFIPQCGKCSVCKHPEGNLCLKNLSMPRGTMQDGTSRFTCRGKPIHHFLGTSTFSQYTVVDEISVAKIDAASPLEKVCLVGCGFSTGYGSAVKVAKVTQGSTCAVFGLGGVGLSVIMGCKAAGAARIIGVDINKDKFAKAKEVGATECVNPQDYKKPIQEVLTEMSNGGVDFSFEVIGRLDTMVAALSCCQEAYGVSVIVGVPPDSQNLSMNPMLLLSGRTWKGAIFGGFKSKDSVPKLVADFMAKKFALDPLITHVLPFEKINEGFDLLRSGKSIRTILTF,1.2,0.07918124604762482,s^(-1),wildtype,SABIO, +train_WT_idx000102,train,kcat,esmc,5,WT,102,1.1.1.1,Mus musculus,1-hexanol,C[C@]12CCC(=O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12,MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAAGICRSDEHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRICKNPESNYCLKNDLGNPRGTLQDGTRRFTCSGKPIHHFVGVSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSINPMLLLTGRTWKGAIFGGFKSKESVPKLVADFMAKKFSLDALITNILPFEKINEGFDLLRSGKSIRTVLTF,0.13,-0.8860566476931633,s^(-1),wildtype,SABIO, +train_WT_idx000103,train,kcat,esmc,5,WT,103,1.1.1.1,Mus musculus,ethanol,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAAGICRSDEHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRICKNPESNYCLKNDLGNPRGTLQDGTRRFTCSGKPIHHFVGVSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSINPMLLLTGRTWKGAIFGGFKSKESVPKLVADFMAKKFSLDALITNILPFEKINEGFDLLRSGKSIRTVLTF,0.12,-0.9208187539523752,s^(-1),wildtype,SABIO, +train_WT_idx000104,train,kcat,esmc,5,WT,104,1.1.1.1,Mus musculus,1-hexanol,CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAAGICRSDEHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRICKNPESNYCLKNDLGNPRGTLQDGTRRFTCSGKPIHHFVGVSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSINPMLLLTGRTWKGAIFGGFKSKESVPKLVADFMAKKFSLDALITNILPFEKINEGFDLLRSGKSIRTVLTF,0.022,-1.6575773191777938,s^(-1),wildtype,SABIO, +train_WT_idx000105,train,kcat,esmc,5,WT,105,1.1.1.1,Homo sapiens,nad+,CC(=O)Oc1ccc([N+](=O)[O-])cc1,MSKISEAVKRARAAFSSGRTRPLQFRIQQLEALQRLIQEQEQELVGALAADLHKNEWNAYYEEVVYVLEEIEYMIQKLPEWAADEPVEKTPQTQQDELYIHSEPLGVVLVIGTWNYPFNLTIQPMVGAIAAGNSVVLKPSELSENMASLLATIIPQYLDKDLYPVINGGVPETTELLKERFDHILYTGSTGVGKIIMTAAAKHLTPVTLELGGKSPCYVDKNCDLDVACRRIAWGKFMNSGQTCVAPDYILCDPSIQNQIVEKLKKSLKEFYGEDAKKSRDYGRIISARHFQRVMGLIEGQKVAYGGTGDAATRYIAPTILTDVDPQSPVMQEEIFGPVLPIVCVRSLEEAIQFINQREKPLALYMFSSNDKVIKKMIAETSSGGVAANDVIVHITLHSLPFGGVGNSGMGSYHGKKSFETFSHRRSCLVRPLMNDEGLKVRYPPSPAKMTQH,1.433333,0.1563470998611956,s^(-1),wildtype,SABIO, +train_WT_idx000106,train,kcat,esmc,5,WT,106,1.1.1.1,Homo sapiens,nad+,O=C(O)CCCCCCCCCCCO,MANEVIKCKAAVAWEAGKPLSIEEIEVAPPKAHEVRIKIIATAVCHTDAYTLSGADPEGCFPVILGHEGAGIVESVGEGVTKLKAGDTVIPLYIPQCGECKFCLNPKTNLCQKIRVTQGKGLMPDGTSRFTCKGKTILHYMGTSTFSEYTVVADISVAKIDPLAPLDKVCLLGCGISTGYGAAVNTAKLEPGSVCAVFGLGGVGLAVIMGCKVAGASRIIGVDINKDKFARAKEFGATECINPQDFSKPIQEVLIEMTDGGVDYSFECIGNVKVMRAALEACHKGWGVSVVVGVAASGEEIATRPFQLVTGRTWKGTAFGGWKSVESVPKLVSEYMSKKIKVDEFVTHNLSFDEINKAFELMHSGKSIRTVVKI,2.908333,0.46364413113568037,s^(-1),wildtype,SABIO, +train_WT_idx000107,train,kcat,esmc,5,WT,107,1.1.1.1,Homo 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sapiens,nad+,CCCCC(=O)C(C)=O,MELFLAGRRVLVTGAGKGIGRGTVQALHATGARVVAVSRTQADLDSLVRECPGIEPVCVDLGDWEATERALGSVGPVDLLVNNAAVALLQPFLEVTKEAFDRSFEVNLRAVIQVSQIVARGLIARGVPGAIVNVSSQCSQRAVTNHSVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTSMGQATWSDPHKAKTMLNRIPLGKFAEVEHVVNAILFLLSDRSGMTTGSTLPVEGGFWAC,1.8,0.25527250510330607,s^(-1),wildtype,SABIO, +train_WT_idx000180,train,kcat,esmc,5,WT,180,1.1.1.1,Homo sapiens,nad+,O=C1Nc2ccccc2C1=O,MELFLAGRRVLVTGAGKGIGRGTVQALHATGARVVAVSRTQADLDSLVRECPGIEPVCVDLGDWEATERALGSVGPVDLLVNNAAVALLQPFLEVTKEAFDRSFEVNLRAVIQVSQIVARGLIARGVPGAIVNVSSQCSQRAVTNHSVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTSMGQATWSDPHKAKTMLNRIPLGKFAEVEHVVNAILFLLSDRSGMTTGSTLPVEGGFWAC,1.1,0.04139268515822508,s^(-1),wildtype,SABIO, +train_WT_idx000181,train,kcat,esmc,5,WT,181,1.1.1.1,Homo 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sapiens,nad+,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVALLQPFLEVTKEACDTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT,34.0,1.5314789170422551,s^(-1),wildtype,SABIO, +train_WT_idx000192,train,kcat,esmc,5,WT,192,1.1.1.1,Homo sapiens,nad+,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAHVVAVSRTQADLDSLVSECPGVETVCVDLADWEATEQALSSVGPVDLLVNNAAVALLQPFLEVTKEAFDMSFNVNLRAVIQVSQIVARGMIARGAPGAIVNVSSQASQRALANHSVYCSTKGALDMLTKMMALELGPHKIRVNAVNPTVVMTSMGRTNWSDPHKAKVMLDRIPLGKFAEVENVVDAILFLLSHRSNMTTGSTLPVDGGFLVT,27.0,1.4313637641589874,s^(-1),wildtype,SABIO, +train_WT_idx000193,train,kcat,esmc,5,WT,193,1.1.1.1,Homo 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sapiens,retinol,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MDLGLAGRRALVTGAGKGIGRSTVLALQAAGAQVVAVSRTREDLDSLVRECPGVEPVCVDLADWEATEQALSNVGPVDLLVNNAAVATLQPFLEVTKEACDTSFNVNFRAVVQVSQIVARGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALDMLTKVMALELGPHKIRVNAVNPTVVMTPMGRANWSDPHKAKVMLDRIPLGKFAEVENVVDTILFLLSNRSSMTTGSALPVDGGFLAT,23.0,1.3617278360175928,s^(-1),wildtype,SABIO, +train_WT_idx000197,train,kcat,esmc,5,WT,197,1.1.1.1,Mus musculus,retinol,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MDLGLAGRRALVTGAGKGIGRSTVLALKAAGAQVVAVSRTREDLDDLVRECPGVEPVCVDLADWEATEQALSNVGPADLLVNNAAVALLQPFLEVTKEACVTSFNVNLRAVIQVSQIVAKGMIARGVPGAIVNVSSQASQRALTNHTVYCSTKGALYMLTKMMALELGPHKIRVNAVNPTVVMTPMGRTNWSDPHKAKAMLDRIPLGKFAEVENVVDTILFLLSNRSGMTTGSTLPVDGGFLAT,76.0,1.8808135922807914,s^(-1),wildtype,SABIO, +train_WT_idx000198,train,kcat,esmc,5,WT,198,1.1.1.1,Homo 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sapiens,s-(hydroxymethyl)glutathione,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSFNTLIDWNSCSPEQQRALLTRPAISASDSITRTVSDILDNVKTRGDDALREYSAKFDKTEVTALRVTPEEIAAAGARLSDELKQAMTAAVKNIETFHSAQTLPPVDVETQPGVRCQQVTRPVSSVGLYIPGGSAPLFSTVLMLATPARIAGCQKVVLCSPPPIADEILYAAQLCGVQEIFNVGGAQAIAALAFGSESVPKVDKIFGPGNAFVTEAKRQVSQRLDGAAIDMPAGPSEVLVIADSGATPDFVASDLLSQAEHGPDSQVILLTPDADIARKVAEAVERQLAELPRADTARQALSASRLIVTKDLAQCVAISNQYGPEHLIIQTRNARDLVDAITSAGSVFLGDWSPESAGDYASGTNHVLPTYGYTATCSSLGLADFQKRMTVQELSKAGFSALASTIETLAAAERLTAHKNAVTLRVNALKEQA,14.85,1.1717264536532312,s^(-1),wildtype,SABIO, +train_WT_idx000561,train,kcat,esmc,5,WT,561,1.1.1.1,Arabidopsis thaliana,12-hydroxydodecanoic acid,C[C@]12CC[C@@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12,MSSRQPFVRLNDGHCIPALGFGTYKPIEVPKSKSLEAANLAIGVGYRHIDTAYAYQIEEEIGQAIQSNIKAGIVKREDMFITTKLWCTCFQPELVRPSLEKSLKKLQLEHVDLFIMHYPVPMKAGDNDFPLDEQGKLLLDTVDFCATWEALEKCKDAGLVKSIGVSNFNHRQLERILNKPGLKYKPVCNQVECHVYNNQSKLLDYCKSKDIVLVAFGALGTQRYKEWVDQDSPVLLNDPVLCGVAKKNKRSPALIALRYLVQRGVVPLAQSFYESEMKENLQVFEFQLSPEDMKILDGLNKNFRYLPAQFFADHPEYPFSEEY,0.85,-0.07058107428570727,s^(-1),wildtype,SABIO, +train_WT_idx000563,train,kcat,esmc,5,WT,563,1.1.1.1,Moraxella sp.,1-butanol,C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](O)CC[C@@H]12,MDSKHQCVKLNDGHFMPVLGFGTYAPPEVPRSKALEVTKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSTFHRPELVRPALENSLKKAQLDYVDLYLIHSPMSLKPGEELSPTDENGKVIFDIVDLCTTWEAMEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNRSKLLDFCKSKDIVLVAYSALGSQRDKRWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTAEDMKAIDGLDRNLHYFNSDSFASHPNYPYSDEY,0.006999999999999999,-2.154901959985743,s^(-1),wildtype,SABIO, +train_WT_idx000564,train,kcat,esmc,5,WT,564,1.1.1.1,Moraxella sp.,acetone,C[C@]12CC[C@@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,MDSKHQCVKLNDGHFMPVLGFGTYAPPEVPRSKALEVTKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSTFHRPELVRPALENSLKKAQLDYVDLYLIHSPMSLKPGEELSPTDENGKVIFDIVDLCTTWEAMEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNRSKLLDFCKSKDIVLVAYSALGSQRDKRWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTAEDMKAIDGLDRNLHYFNSDSFASHPNYPYSDEY,0.007333333500000001,-2.134698564027127,s^(-1),wildtype,SABIO, +train_WT_idx000565,train,kcat,esmc,5,WT,565,1.1.1.1,Moraxella sp.,nadh,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,METYAVFGNPIAHSKSPFIHQQFAQQLNIEHPYGRVLAPINDFINTLNAFFSAGGKGANVTVPFKEEAFARADELTERAALAGAVNTLMRLEDGRLLGDNTDGVGLLSDLERLSFIRPGLRILLIGAGGASRGVLLPLLSLDCAVTITNRTVSRAEELAKLFAHTGSIQALSMDELEGHEFDLIINATSSGISGDIPAIPSSLIHPGIYCYDMFYQKGKTPFLAWCEQRGSKRNADGLGMLVAQAAHAFLLWHGVLPDVEPVIKQLQEELSA,236.6667,2.3741371551676456,s^(-1),wildtype,SABIO, +train_WT_idx000566,train,kcat,esmc,5,WT,566,1.1.1.1,Saccharomyces cerevisiae,nadh,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MAASSTNARLTNPPRLLSKPRLSPTSVANLRFPAADFSTRFFADSSSPRLRSVPFPVVFSDQRRRRSMEPSNVYVASNSTEMEIGSHDIVKNPSLICAPVMADSIDKMVIETSKAHELGADLVEIRLDWLKDFNPLEDLKTIIKKSPLPTLFTYRPKWEGGQYEGDENERRDVLRLAMELGADYIDVELQVASEFIKSIDGKKPGKFKVIVSSHNYQNTPSVEDLDGLVARIQQTGADIVKIATTAVDIADVARMFHITSKAQVPTIGLVMGERGLMSRILCSKFGGYLTFGTLDSSKVSAPGQPTIKDLLDLYNFRRIGPDTKVYGIIGKPVSHSKSPIVHNQAFKSVDFNGVYVHLLVDNLVSFLQAYSSSDFAGFSCTIPHKEAALQCCDEVDPLAKSIGAVNTILRRKSDGKLLGYNTDCIGSISAIEDGLRSSGDPSSVPSSSSPLASKTVVVIGAGGAGKALAYGAKEKGAKVVIANRTYERALELAEAIGGKALSLTDLDNYHPEDGMVLANTTSMGMQPNVEETPISKDALKHYALVFDAVYTPRITRLLREAEESGAITVSGSEMFVRQAYEQFEIFTGLPAPKELYWQIMSKY,413.5,2.6164755138885654,s^(-1),wildtype,SABIO, +train_WT_idx000567,train,kcat,esmc,5,WT,567,1.1.1.1,Saccharomyces cerevisiae,nad+,O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1,MAASSTNARLTNPPRLLSKPRLSPTSVANLRFPAADFSTRFFADSSSPRLRSVPFPVVFSDQRRRRSMEPSNVYVASNSTEMEIGSHDIVKNPSLICAPVMADSIDKMVIETSKAHELGADLVEIRLDWLKDFNPLEDLKTIIKKSPLPTLFTYRPKWEGGQYEGDENERRDVLRLAMELGADYIDVELQVASEFIKSIDGKKPGKFKVIVSSHNYQNTPSVEDLDGLVARIQQTGADIVKIATTAVDIADVARMFHITSKAQVPTIGLVMGERGLMSRILCSKFGGYLTFGTLDSSKVSAPGQPTIKDLLDLYNFRRIGPDTKVYGIIGKPVSHSKSPIVHNQAFKSVDFNGVYVHLLVDNLVSFLQAYSSSDFAGFSCTIPHKEAALQCCDEVDPLAKSIGAVNTILRRKSDGKLLGYNTDCIGSISAIEDGLRSSGDPSSVPSSSSPLASKTVVVIGAGGAGKALAYGAKEKGAKVVIANRTYERALELAEAIGGKALSLTDLDNYHPEDGMVLANTTSMGMQPNVEETPISKDALKHYALVFDAVYTPRITRLLREAEESGAITVSGSEMFVRQAYEQFEIFTGLPAPKELYWQIMSKY,308.0,2.4885507165004443,s^(-1),wildtype,SABIO, +train_WT_idx000568,train,kcat,esmc,5,WT,568,1.1.1.10,Rattus norvegicus,nadph,O=C(CO)COP(=O)(O)O,MYTSFHRIDLPRTIVVGGGVLDKAGGYVSGVAQRGSYVLVVSGPTVSSKYFERLRASLEAEGLTVGLKIIRDATVETAEEVAREALESRIEVVAGLGGGKSIDVAKYASKRAGSVFVSIPTVASHDGITSPFSSLKGFDKPISRPAKAPEAIIIDVDVIAEAPRRYNIAGFGDLIGKYTAVLDWRLAHKLRLEYYGEYAASLALLSAKHVSQYAEEIALGTREGYRVLLEALVSSGVSMCIAGSTRPASGSEHLFAHALHIVARNKPLHGEAVGVGTIMMAYLHGKNWRRIRGLLKTVGAPTNAKELGVEDDEVVEALTIAARIRPERYTILGEKGLTREAAEALARKTGVI,3.1114165,0.49295815046725733,s^(-1),wildtype,SABIO, +train_WT_idx000570,train,kcat,esmc,5,WT,570,1.1.1.10,Rattus norvegicus,nadph,O=C(CO)COP(=O)(O)O,MNRIAADVQRAFENAGEKTLPIKVEEIVLGKQAADSLLDYVKRKNNQHIVLVCDANTHRIAGIDLENRLNQEGFQAECLIIPENEAGDVTADERSLIHVLIHTKQPTDVMIAVGSGTIHDIVRFAAFQRDLPFISYPTAPSVDGFTSAGAPIILYGTKTTIQTKAPSALFADLDLLKAAPQSMVAAGFGDMLGKITSLADWEISRHLAGEPYSPAGAKIVQEALAACIEHTEDIAMKTETGIRVLMESLLVSGLVMLALDHSRPASGGEHHISHWIEMELMEKKRPQILHGAKVGCAAVLLTDTYRKLAQDDGLNEFSPSRREAIQSAYQTLPRGEVLADWLRSAGGPAYFDEIGVGQDSVKNAFRHAHTLRDRCTGLRIINENKTLINHGLYE,0.1983333,-0.7026043619817883,s^(-1),wildtype,SABIO, +train_WT_idx000571,train,kcat,esmc,5,WT,571,1.1.1.10,Rattus norvegicus,nadph,O=P(O)(O)OC[C@@H](O)CO,MNRIAADVQRAFENAGEKTLPIKVEEIVLGKQAADSLLDYVKRKNNQHIVLVCDANTHRIAGIDLENRLNQEGFQAECLIIPENEAGDVTADERSLIHVLIHTKQPTDVMIAVGSGTIHDIVRFAAFQRDLPFISYPTAPSVDGFTSAGAPIILYGTKTTIQTKAPSALFADLDLLKAAPQSMVAAGFGDMLGKITSLADWEISRHLAGEPYSPAGAKIVQEALAACIEHTEDIAMKTETGIRVLMESLLVSGLVMLALDHSRPASGGEHHISHWIEMELMEKKRPQILHGAKVGCAAVLLTDTYRKLAQDDGLNEFSPSRREAIQSAYQTLPRGEVLADWLRSAGGPAYFDEIGVGQDSVKNAFRHAHTLRDRCTGLRIINENKTLINHGLYE,0.008333333,-2.0791812634194047,s^(-1),wildtype,SABIO, +train_WT_idx000572,train,kcat,esmc,5,WT,572,1.1.1.10,Rattus norvegicus,xylitol,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MYTSFHRIDLPRTIVVGGGVLDKAGGYVSGVAQRGSYVLVVSGPTVSSKYFERLRASLEAEGLTVGLKIIRDATVETAEEVAREALESRIEVVAGLGGGKSIDVAKYASKRAGSVFVSIPTVASHDGITSPFSSLKGFDKPISRPAKAPEAIIIDVDVIAEAPRRYNIAGFGDLIGKYTAVLDWRLAHKLRLEYYGEYAASLALLSAKHVSQYAEEIALGTREGYRVLLEALVSSGVSMCIAGSTRPASGSEHLFAHALHIVARNKPLHGEAVGVGTIMMAYLHGKNWRRIRGLLKTVGAPTNAKELGVEDDEVVEALTIAARIRPERYTILGEKGLTREAAEALARKTGVI,2.570833,0.41007386601116436,s^(-1),wildtype,SABIO, +train_WT_idx000573,train,kcat,esmc,5,WT,573,1.1.1.10,Rattus norvegicus,xylitol,O=P(O)(O)OC[C@@H](O)CO,MYTSFHRIDLPRTIVVGGGVLDKAGGYVSGVAQRGSYVLVVSGPTVSSKYFERLRASLEAEGLTVGLKIIRDATVETAEEVAREALESRIEVVAGLGGGKSIDVAKYASKRAGSVFVSIPTVASHDGITSPFSSLKGFDKPISRPAKAPEAIIIDVDVIAEAPRRYNIAGFGDLIGKYTAVLDWRLAHKLRLEYYGEYAASLALLSAKHVSQYAEEIALGTREGYRVLLEALVSSGVSMCIAGSTRPASGSEHLFAHALHIVARNKPLHGEAVGVGTIMMAYLHGKNWRRIRGLLKTVGAPTNAKELGVEDDEVVEALTIAARIRPERYTILGEKGLTREAAEALARKTGVI,0.09416667,-1.0261027871909494,s^(-1),wildtype,SABIO, +train_WT_idx000574,train,kcat,esmc,5,WT,574,1.1.1.10,Rattus norvegicus,xylitol,CC(=O)[C@@H](O)[C@H](O)COP(=O)(O)O,MKQLTILGSTGSIGCSTLDVVRHNPEHFRVVALVAGKNVTRMVEQCLEFSPRYAVMDDEASAKLLKTMLQQQGSRTEVLSGQQAACDMAALEDVDQVMAAIVGAAGLLPTLAAIRAGKTILLANKESLVTCGRLFMDAVKQSKAQLLPVDSEHNAIFQSLPQPIQHNLGYADLEQNGVVSILLTGSGGPFRETPLRDLATMTPDQACRHPNWSMGRKISVDSATMMNKGLEYIEARWLFNASASQMEVLIHPQSVIHSMVRYQDGSVLAQLGEPDMRTPIAHTMAWPNRVNSGVKPLDFCKLSALTFAAPDYDRYPCLKLAMEAFEQGQAATTALNAANEITVAAFLAQQIRFTDIAALNLSVLEKMDMREPQCVDDVLSVDANAREVARKEVMRLAS,1097.8335,3.0405364789899254,s^(-1),wildtype,SABIO, +train_WT_idx000575,train,kcat,esmc,5,WT,575,1.1.1.10,Rattus norvegicus,xylitol,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MKQLTILGSTGSIGCSTLDVVRHNPEHFRVVALVAGKNVTRMVEQCLEFSPRYAVMDDEASAKLLKTMLQQQGSRTEVLSGQQAACDMAALEDVDQVMAAIVGAAGLLPTLAAIRAGKTILLANKESLVTCGRLFMDAVKQSKAQLLPVDSEHNAIFQSLPQPIQHNLGYADLEQNGVVSILLTGSGGPFRETPLRDLATMTPDQACRHPNWSMGRKISVDSATMMNKGLEYIEARWLFNASASQMEVLIHPQSVIHSMVRYQDGSVLAQLGEPDMRTPIAHTMAWPNRVNSGVKPLDFCKLSALTFAAPDYDRYPCLKLAMEAFEQGQAATTALNAANEITVAAFLAQQIRFTDIAALNLSVLEKMDMREPQCVDDVLSVDANAREVARKEVMRLAS,61.15,1.7863964613723042,s^(-1),wildtype,SABIO, +train_WT_idx000578,train,kcat,esmc,5,WT,578,1.1.1.10,Rattus norvegicus,nadp+,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,VLVGSGMIGGVMATLIVQKNLGDVVMFDIVKNMPLGKALDTSHTNVMAYSNCQVTGSNTYEDLKGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNYCPNAFIIVVTNPADVMVQLLHQHSGVSKNKIVGLGGVLDTSRLKYYISQKLNVCPRDVNAHIVGAHGNKMVVLKRYITVGGIPLQEFINNKKITDAELDAIFDRTVNTALEIVNYHASPYVAPAAAIIEMAESYLKDLKKVLICSTLLEGQYGHTGVFGGTPLVLGCNGVEQVFELQLNAEEKKMFDDAI,266.6667,2.425968786559088,s^(-1),wildtype,SABIO, +train_WT_idx000579,train,kcat,esmc,5,WT,579,1.1.1.10,Rattus norvegicus,nadp+,CC(=O)C(=O)[O-],VLVGSGMIGGVMATLIVQKNLGDVVMFDIVKNMPYGKALDTSHMNVMAYSNCKVTGSNSYEDLKGADVVIVTAGFTKVPGKSDKEWNRDDLLPLNNKIMIEIGGHVKNYCPNAFIIVVTNPVDVMVQLLHKHSGVPKNKIVGLGGVLDTSRLKYYISQKLNVCPRDVNALIVAAHGNKMVPLKRYITVGGIPLQEFINNKKITDAELDAIFDRTVNTALEIVNLHASPYVAPAAAIIEMAESYIKDLKKVLICSTLLEGQYGHSDIFGGTPLVLGANGVEQVIELQLNSEEKKKFDEAI,125.0,2.0969100130080562,s^(-1),wildtype,SABIO, +train_WT_idx000580,train,kcat,esmc,5,WT,580,1.1.1.10,Mus musculus,dimethylglyoxal,CC(=O)Oc1c(-c2c(C)cc3c(C(C)C)c(O)c(O)c(C#N)c3c2OC(C)=O)c(C)cc2c(C(C)C)c(O)c(O)c(C#N)c12,VLVGSGMIGGVMATLIVQKNLGDVVMFDVVKNMPQGKALDTSHSNVMAYSNCKVTGSNSYDDLKGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNLCPNAFIIVVTNPVDVMVQLLFEHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNALIVGAHGNKMVLLKRYITVGGIPLQEFINNKKITDEEVEGIFDRTVNTALEIVNLLASPYVAPAAAIIEMAESYLKDIKKVLVCSTLLEGQYGHSNIFGGTPLVIGGTGVEQVIELQLNAEEKTKFDEAV,126.6667,2.102662456185154,s^(-1),wildtype,SABIO, +train_WT_idx000582,train,kcat,esmc,5,WT,582,1.1.1.10,Mesocricetus auratus,"1,4-dibromo-2,3-butanedione",C[C@H](O)C(=O)[O-],MAPKAKIVLVGSGMIGGVMATLIVQKNLGDVVLFDIVKNMPHGKALDTSHTNVMAYSNCKVSGSNTYDDLAGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKKNCPNAFIIVVTNPVDVMVQLLHQHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNAHIVGAHGNKMVLLKRYITVGGIPLQEFINNKLISDAELEAIFDRTVNTALEIVNLHASPYVAPAAAIIEMAESYLKDLKKVLICSTLLEGQYGHSDIFGGTPVVLGANGVEQVIELQLNSEEKAKFDEAIAETKRMKALA,65.0,1.8129133566428557,s^(-1),wildtype,SABIO, +train_WT_idx000583,train,kcat,esmc,5,WT,583,1.1.1.10,Rattus norvegicus,"2,3-pentanedione",C[C@H](O)C(=O)[O-],LLVYDNLLLNDKNEMNKDSSYDKKTNALDNYKNDSTIDMEKK,65.0,1.8129133566428557,s^(-1),wildtype,SABIO, +train_WT_idx000584,train,kcat,esmc,5,WT,584,1.1.1.10,Cavia porcellus,"2,3-pentanedione",C[C@H](O)C(=O)[O-],VLVGSGMIGGVMATLIVQKNLGDVVMFDIVKNMPLGKALDTSHTNVMAYSNCQVTGSNTYEDLKGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNYCPNAFIIVVTNPADVMVQLLHQHSGVSKNKIVGLGGVLDTSRLKYYISQKLNVCPRDVNAHIVGAHGNKMVVLKRYITVGGIPLQEFINNKKITDAELDAIFDRTVNTALEIVNYHASPYVAPAAAIIEMAESYLKDLKKVLICSTLLEGQYGHTGVFGGTPLVLGCNGVEQVFELQLNAEEKKMFDDAI,25.0,1.3979400086720377,s^(-1),wildtype,SABIO, +train_WT_idx000585,train,kcat,esmc,5,WT,585,1.1.1.10,Homo sapiens,"2,3-pentanedione",C[C@H](O)C(=O)[O-],VLVGSGMIGGVMATLIVQKNLGDVVMFDVVKNMPQGKALDTSHSNVMAYSNCKVTGSNSYDDLKGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNLCPNAFIIVVTNPVDVMVQLLFEHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNALIVGAHGNKMVLLKRYITVGGIPLQEFINNKKITDEEVEGIFDRTVNTALEIVNLLASPYVAPAAAIIEMAESYLKDIKKVLVCSTLLEGQYGHSNIFGGTPLVIGGTGVEQVIELQLNAEEKTKFDEAV,23.33333,1.367976723252521,s^(-1),wildtype,SABIO, +train_WT_idx000586,train,kcat,esmc,5,WT,586,1.1.1.10,Rattus norvegicus,"2,3-hexanedione",C[C@H](O)C(=O)[O-],MTPKPKIVLVGSGMIGGVMATLIVQKNLGDVVMFDVVKNMPQGKALDTSHSNVMAYSNCKVTGSNSYDDLKGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNLCPNAFIIVVTNPVDVMVQLLFEHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNALIVGAHGNKMVLLKRYITVGGIPLQEFINNKKITDEEVEGIFDRTVNTALEIVNLLASPYVAPAAAIIEMAESYLKDIKKVLVCSTLLEGQYGHSNIFGGTPLVIGGTGVEQVIELQLNAEEKTKFDEAVAETKRMKALI,23.33333,1.367976723252521,s^(-1),wildtype,SABIO, +train_WT_idx000587,train,kcat,esmc,5,WT,587,1.1.1.10,Mesocricetus auratus,"2,3-hexanedione",N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MAPKAKIVLVGSGMIGGVMATLIVQKNLGDVVLFDIVKNMPHGKALDTSHTNVMAYSNCKVSGSNTYDDLAGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKKNCPNAFIIVVTNPVDVMVQLLHQHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNAHIVGAHGNKMVLLKRYITVGGIPLQEFINNKLISDAELEAIFDRTVNTALEIVNLHASPYVAPAAAIIEMAESYLKDLKKVLICSTLLEGQYGHSDIFGGTPVVLGANGVEQVIELQLNSEEKAKFDEAIAETKRMKALA,148.3333,2.1712386586669927,s^(-1),wildtype,SABIO, +train_WT_idx000588,train,kcat,esmc,5,WT,588,1.1.1.10,Cavia porcellus,"2,3-hexanedione",N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,VLVGSGMIGGVMATLIVQKNLGDVVMFDIVKNMPYGKALDTSHMNVMAYSNCKVTGSNSYEDLKGADVVIVTAGFTKVPGKSDKEWNRDDLLPLNNKIMIEIGGHVKNYCPNAFIIVVTNPVDVMVQLLHKHSGVPKNKIVGLGGVLDTSRLKYYISQKLNVCPRDVNALIVAAHGNKMVPLKRYITVGGIPLQEFINNKKITDAELDAIFDRTVNTALEIVNLHASPYVAPAAAIIEMAESYIKDLKKVLICSTLLEGQYGHSDIFGGTPLVLGANGVEQVIELQLNSEEKKKFDEAI,125.0,2.0969100130080562,s^(-1),wildtype,SABIO, +train_WT_idx000590,train,kcat,esmc,5,WT,590,1.1.1.10,Mus musculus,"3,4-hexanedione",N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MTPKPKIVLVGSGMIGGVMATLIVQKNLGDVVMFDVVKNMPQGKALDTSHSNVMAYSNCKVTGSNSYDDLKGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNLCPNAFIIVVTNPVDVMVQLLFEHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNALIVGAHGNKMVLLKRYITVGGIPLQEFINNKKITDEEVEGIFDRTVNTALEIVNLLASPYVAPAAAIIEMAESYLKDIKKVLVCSTLLEGQYGHSNIFGGTPLVIGGTGVEQVIELQLNAEEKTKFDEAVAETKRMKALI,126.6667,2.102662456185154,s^(-1),wildtype,SABIO, +train_WT_idx000591,train,kcat,esmc,5,WT,591,1.1.1.10,Rattus norvegicus,"3,4-hexanedione",N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,LLVYDNLLLNDKNEMNKDSSYDKKTNALDNYKNDSTIDMEKK,65.0,1.8129133566428557,s^(-1),wildtype,SABIO, +train_WT_idx000593,train,kcat,esmc,5,WT,593,1.1.1.10,Homo sapiens,"2,3-heptanedione",N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,VLVGSGMIGGVMATLIVQKNLGDVVMFDIVKNMPYGKALDTSHMNVMAYSNCKVTGSNSYEDLKGADVVIVTAGFTKVPGKSDKEWNRDDLLPLNNKIMIEIGGHVKNYCPNAFIIVVTNPVDVMVQLLHKHSGVPKNKIVGLGGVLDTSRLKYYISQKLNVCPRDVNALIVAAHGNKMVPLKRYITVGGIPLQEFINNKKITDAELDAIFDRTVNTALEIVNLHASPYVAPAAAIIEMAESYIKDLKKVLICSTLLEGQYGHSDIFGGTPLVLGANGVEQVIELQLNSEEKKKFDEAI,38.33333,1.58357654786921,s^(-1),wildtype,SABIO, +train_WT_idx000594,train,kcat,esmc,5,WT,594,1.1.1.10,Homo sapiens,isatin,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,VLVGSGMIGGVMATLIVQKNLGDVVMFDVVKNMPQGKALDTSHSNVMAYSNCKVTGSNSYDDLKGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNLCPNAFIIVVTNPVDVMVQLLFEHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNALIVGAHGNKMVLLKRYITVGGIPLQEFINNKKITDEEVEGIFDRTVNTALEIVNLLASPYVAPAAAIIEMAESYLKDIKKVLVCSTLLEGQYGHSNIFGGTPLVIGGTGVEQVIELQLNAEEKTKFDEAV,23.33333,1.367976723252521,s^(-1),wildtype,SABIO, +train_WT_idx000595,train,kcat,esmc,5,WT,595,1.1.1.10,Cavia porcellus,"1-phenyl-1,2-propanedione",N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MTPKPKIVLVGSGMIGGVMATLIVQKNLGDVVMFDVVKNMPQGKALDTSHSNVMAYSNCKVTGSNSYDDLKGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNLCPNAFIIVVTNPVDVMVQLLFEHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNALIVGAHGNKMVLLKRYITVGGIPLQEFINNKKITDEEVEGIFDRTVNTALEIVNLLASPYVAPAAAIIEMAESYLKDIKKVLVCSTLLEGQYGHSNIFGGTPLVIGGTGVEQVIELQLNAEEKTKFDEAVAETKRMKALI,23.33333,1.367976723252521,s^(-1),wildtype,SABIO, +train_WT_idx000596,train,kcat,esmc,5,WT,596,1.1.1.10,Homo sapiens,"1-phenyl-1,2-propanedione",CC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MAPKAKIVLVGSGMIGGVMATLIVQKNLGDVVLFDIVKNMPHGKALDTSHTNVMAYSNCKVSGSNTYDDLAGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKKNCPNAFIIVVTNPVDVMVQLLHQHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNAHIVGAHGNKMVLLKRYITVGGIPLQEFINNKLISDAELEAIFDRTVNTALEIVNLHASPYVAPAAAIIEMAESYLKDLKKVLICSTLLEGQYGHSDIFGGTPVVLGANGVEQVIELQLNSEEKAKFDEAIAETKRMKALA,250.0,2.3979400086720375,s^(-1),wildtype,SABIO, +train_WT_idx000598,train,kcat,esmc,5,WT,598,1.1.1.10,Cavia porcellus,propioin,CC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,VLVGSGMIGGVMATLIVQKNLGDVVMFDIVKNMPLGKALDTSHTNVMAYSNCQVTGSNTYEDLKGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNYCPNAFIIVVTNPADVMVQLLHQHSGVSKNKIVGLGGVLDTSRLKYYISQKLNVCPRDVNAHIVGAHGNKMVVLKRYITVGGIPLQEFINNKKITDAELDAIFDRTVNTALEIVNYHASPYVAPAAAIIEMAESYLKDLKKVLICSTLLEGQYGHTGVFGGTPLVLGCNGVEQVFELQLNAEEKKMFDDAI,153.3333,2.1856364825500574,s^(-1),wildtype,SABIO, +train_WT_idx000599,train,kcat,esmc,5,WT,599,1.1.1.10,Mus musculus,acetoin,CC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,VLVGSGMIGGVMATLIVQKNLGDVVMFDVVKNMPQGKALDTSHSNVMAYSNCKVTGSNSYDDLKGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNLCPNAFIIVVTNPVDVMVQLLFEHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNALIVGAHGNKMVLLKRYITVGGIPLQEFINNKKITDEEVEGIFDRTVNTALEIVNLLASPYVAPAAAIIEMAESYLKDIKKVLVCSTLLEGQYGHSNIFGGTPLVIGGTGVEQVIELQLNAEEKTKFDEAV,333.3333,2.522878701850887,s^(-1),wildtype,SABIO, +train_WT_idx000600,train,kcat,esmc,5,WT,600,1.1.1.10,Mus musculus,acetoin,CC(=O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MTPKPKIVLVGSGMIGGVMATLIVQKNLGDVVMFDVVKNMPQGKALDTSHSNVMAYSNCKVTGSNSYDDLKGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNLCPNAFIIVVTNPVDVMVQLLFEHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNALIVGAHGNKMVLLKRYITVGGIPLQEFINNKKITDEEVEGIFDRTVNTALEIVNLLASPYVAPAAAIIEMAESYLKDIKKVLVCSTLLEGQYGHSNIFGGTPLVIGGTGVEQVIELQLNAEEKTKFDEAVAETKRMKALI,333.3333,2.522878701850887,s^(-1),wildtype,SABIO, +train_WT_idx000602,train,kcat,esmc,5,WT,602,1.1.1.10,Rattus norvegicus,acetoin,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MKNNGGARVVVIGAGFVGASYVFALMNQGIADEIVLIDANESKAIGDAMDFNHGKVFAPKPVDIWHGDYDDCRDADLVVICAGANQKPGETRLDLVDKNIAIFRSIVESVMASGFQGLFLVATNPVDILTYATWKFSGLPHERVIGSGTILDTARFRFLLGEYFSVAPQNVHAYIIGEHGDTELPVWSQAYIGVMPIRKLVESKGEEAQKDLERIFVNVRDAAYQIIEKKGATYYGIAMGLARVTRAILHNENAILTVSAYLDGLYGERDVYIGVPAVINRNGIREVIEIELNDDEKNRFHHSAATLKSVLARAFTR,22.75,1.3569814009931311,s^(-1),wildtype,SABIO, +train_WT_idx000604,train,kcat,esmc,5,WT,604,1.1.1.10,Rattus norvegicus,acetoin,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MATLKEKLMTPVAAASAVPSSKITVVGVGQVGMACAVSILGKGLCDELALVDVLEDKLKGEMMDLQHGSLFLQTHKIVADKDYAVTANSKIVVVTAGVRQQEGESRLNLVQRNVGVFKGIIPQIVKYSPNCTILVVSNPVDILTYVTWKLSGLPKHRVIGSGCNLDTARFRYLMAERLGIHPTSCHGWILGEHGDSSVAVWSGVNVAGVSLQELNPAMGTDKDSENWKEVHKQVVESAYEVIRLKGYTNWAIGLSVAELCETMLKNLCRVHSVSTLVKGTYGIENDVFLSLPCVLSASGLTSVINQKLKDDEVAQLKKSADTLWSIQKDLKDM,1433.333,3.1563470998611955,s^(-1),wildtype,BRENDA, +train_WT_idx000605,train,kcat,esmc,5,WT,605,1.1.1.10,Mesocricetus auratus,acetoin,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MATLKDKLIGHLATSQEPRSYNKITVVGVGAVGMACAISILMKDLADEVALVDVMEDKLKGEMMDLQHGSLFLHTAKIVSGKDYSVSAGSKLVVITAGARQQEGESRLNLVQRNVNIFKFIIPDIVKHSPDCIILVVSNPVDVLTYVAWKLSGLPMHRIIGSGCNLDSARFRYLMGERLGVHSSSCHGWVIGEHGDSSVPVWSGMNVAGVSLKELHPELGTDKDKENWKKLHKDVVDSAYEVIKLKGYTSWAIGLSVADLAETIMKNLCRVHPVSTMVKDFYGIKNDVFLSLPCVLDNHGISNIVKMKLKPDEEQQLQKSATTLWDIQKDLKF,1816.667,3.259275327244034,s^(-1),wildtype,SABIO, +train_WT_idx000606,train,kcat,esmc,5,WT,606,1.1.1.10,Cavia porcellus,acetoin,CC(=O)C(=O)[O-],MSLKDHLIHNVHKEEHAHAHNKISVVGVGAVGMACAISILMKDLADELTLVDVVEDKLKGEMLDLQHGSLFLKTPKIISGKDYSVTAHSKLVIVTAGARQQEGESRLNLVQRNVNIFKFIIPNVVKYSPDCKLLIVSNPVDILTYVAWKISGFPKHRVIGSGCNLDSARFRHLMGERLGIHPLSCHGWIVGEHGDSSVPVWSGVNVAGVSLKALHPDMGTDADKEHWKEVHKQVVDSAYEVIKLKGYTSWAIGLSVADLAETIMKNLRRVHPISTAVKGMHGIKDDVFLSVPCVLGSSGITDVVKMILKPDEEEKIKKSADTLWGIQKELQF,1556.667,3.192195718843117,s^(-1),wildtype,SABIO, +train_WT_idx000607,train,kcat,esmc,5,WT,607,1.1.1.10,Cavia porcellus,acetoin,CC(=O)C(=O)[O-],MATLKEKLIAPVAEEETRIPNNKITVVGVGQVGMACAISILGKSLTDELALVDVLEDKLKGEMMDLQHGSLFLQTPKIVADKDYSVTANSKIVVVTAGVRQQEGESRLNLVQRNVNVFKFIIPQIVKYSPDCIIIVVSNPVDILTYVTWKLSGLPKHRVIGSGCNLDSARFRYLMAEKLGIHPSSCHGWILGEHGDSSVAVWSGVNVAGVSLQELNPEMGTDNDSENWKEVHKMVVESAYEVIKLKGYTNWAIGLSVADLIESMLKNLSRIHPVSTMVKGMYGIENEVFLSLPCILNARGLTSVINQKLKDEEVAQLKKSADTLWGIQKDLKDL,823.3333,2.9155756809572306,s^(-1),wildtype,SABIO, +train_WT_idx000608,train,kcat,esmc,5,WT,608,1.1.1.10,Homo sapiens,acetoin,O=C(O)CCC(=O)C(=O)O,MKNNGGARVVVIGAGFVGASYVFALMNQGIADEIVLIDANESKAIGDAMDFNHGKVFAPKPVDIWHGDYDDCRDADLVVICAGANQKPGETRLDLVDKNIAIFRSIVESVMASGFQGLFLVATNPVDILTYATWKFSGLPHERVIGSGTILDTARFRFLLGEYFSVAPQNVHAYIIGEHGDTELPVWSQAYIGVMPIRKLVESKGEEAQKDLERIFVNVRDAAYQIIEKKGATYYGIAMGLARVTRAILHNENAILTVSAYLDGLYGERDVYIGVPAVINRNGIREVIEIELNDDEKNRFHHSAATLKSVLARAFTR,4.1,0.6127838567197355,s^(-1),wildtype,SABIO, +train_WT_idx000609,train,kcat,esmc,5,WT,609,1.1.1.10,Homo sapiens,methylglyoxal,O=C(O)CCCC(=O)C(=O)O,MKNNGGARVVVIGAGFVGASYVFALMNQGIADEIVLIDANESKAIGDAMDFNHGKVFAPKPVDIWHGDYDDCRDADLVVICAGANQKPGETRLDLVDKNIAIFRSIVESVMASGFQGLFLVATNPVDILTYATWKFSGLPHERVIGSGTILDTARFRFLLGEYFSVAPQNVHAYIIGEHGDTELPVWSQAYIGVMPIRKLVESKGEEAQKDLERIFVNVRDAAYQIIEKKGATYYGIAMGLARVTRAILHNENAILTVSAYLDGLYGERDVYIGVPAVINRNGIREVIEIELNDDEKNRFHHSAATLKSVLARAFTR,5.3,0.724275869600789,s^(-1),wildtype,SABIO, +train_WT_idx000611,train,kcat,esmc,5,WT,611,1.1.1.10,Mesocricetus auratus,nadph,[Co+2],MTAAAGNKDHQKVILVGDGAVGSSYAFALVTQNIAQEVGIIDINVPKTEGDALDLSHALAFTSPKKIYAATYDDCHDADLVVLTAGAPQKPGETRLDLVHKNLKINKEIVTTIVDSGFNGIFLVAANPVDILTYSTWKFSGFPKERVIGSGTSLDSARFRQAIAELVDVDARNVHAYILGEHGDTEFPVWSHANVAGLQIYEWVKNNPDVDEEAMVNLFFNVRDAAYTIIEKKGATFYGIAVALARITKAILNDENSVLPLSVYLEGEYGQNDIYIGAPAIINRQGVKQVIEIPLTDAEQEKMEASASALKEVIETAFAKFEAEEAK,0.22,-0.6575773191777937,s^(-1),wildtype,SABIO, +train_WT_idx000613,train,kcat,esmc,5,WT,613,1.1.1.10,Mus musculus,nadh,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MTAAAGNKDHQKVILVGDGAVGSSYAFALVTQNIAQEVGIIDINVPKTEGDALDLSHALAFTSPKKIYAATYDDCHDADLVVLTAGAPQKPGETRLDLVHKNLKINKEIVTTIVDSGFNGIFLVAANPVDILTYSTWKFSGFPKERVIGSGTSLDSARFRQAIAELVDVDARNVHAYILGEHGDTEFPVWSHANVAGLQIYEWVKNNPDVDEEAMVNLFFNVRDAAYTIIEKKGATFYGIAVALARITKAILNDENSVLPLSVYLEGEYGQNDIYIGAPAIINRQGVKQVIEIPLTDAEQEKMEASASALKEVIETAFAKFEAEEAK,0.91,-0.040958607678906384,s^(-1),wildtype,SABIO, +train_WT_idx000614,train,kcat,esmc,5,WT,614,1.1.1.10,Rattus norvegicus,nadh,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MKVFNKKVAIIGTGFVGTSIAYSMINQGIANELILVDIDKAKSEGEAIDLLDGVSWGQENVNVWAGDYQDCQDADIVVITAGANQKPGQSRLDLVSINAEIMKTIVNNIMKSGFDGILVIASNPVDVLTYVAWQASGLPVSRVIGTGTTLDTTRFRKELSQRLAIDPRNVHGYIIGEHGDSEVAVWSHTMIGTKPILEIVDTTERLTSDDLPIISDKVKNTAYEIIDRKQATYYGIGMSTARIVKAILNNEQAILPVSAYLDGQYGQQDVFTGIPAVVGNQGVTDIIELNLNAAEKELFQKSVTQLKQVMASLQPNA,0.91,-0.040958607678906384,s^(-1),wildtype,SABIO, +train_WT_idx000615,train,kcat,esmc,5,WT,615,1.1.1.10,Mesocricetus auratus,nadh,CC(=O)C(=O)[O-],MTGTVSRRKKIAMIGSGMIGGTMGYLCVLRELADVVLFDVVTGMPEGKALDDSQATSIADTNVSVTSANQYEKIAGSDVVIITAGLTKVPGKSDKEWSRNDLLPFNAKIIREVAQGVKKYCPLAFVIVVTNPLDCMVKCFHEASGLPKNMVCGMANVLDSARFRRFIADQLEISPRDIQATVIGTHGDHMLPLARYVTVSGFPLREFIKKGKMTEAKLAEIVERTKKAGGEIVRLLGQGSAYYAPALSAITMAQAFLKDEKRVLPCSVYCQGEYGLHDMFIGLPAVIGGGGIEQVIELELTHEEQECFRKSVDDVVELNKSLAALG,71.66667,1.8553172253956858,s^(-1),wildtype,SABIO, 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sapiens,dihydroxyacetone,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MAPKAKIVLVGSGMIGGVMATLIVQKNLGDVVMFDIVKNMPHGKALDTSHTNVMAYSNCKVSGSNTYDDLKDADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKNNCPNAFIIVVTNPVDVMVQLLHQHSGVPKNKIVGLGGVLDTSRLKYYISQKLNVCPRDVNAHIVGAHGNKMVLLKRYITVGGIPLQEFINNKKITDQELDAIFDRTINTALEIVNLHASPYVAPAAAIIEMAESYIRDLRKVLICSTLLEGQYGHKDIFAGTPLVIGGNGVEQVIELQLNADEKKKFDEAVAETSRMKALI,106.0,2.0253058652647704,s^(-1),wildtype,SABIO, +train_WT_idx000624,train,kcat,esmc,5,WT,624,1.1.1.10,Rattus norvegicus,glyceraldehyde,O=C([O-])C(=O)CO,MAPKAKIVLVGSGMIGGVMATLIVQKNLGDVVLFDIVKNMPHGKALDTSHTNVMAYSNCKVSGSNTYDDLAGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKKNCPNAFIIVVTNPVDVMVQLLHQHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNAHIVGAHGNKMVLLKRYITVGGIPLQEFINNKLISDAELEAIFDRTVNTALEIVNLHASPYVAPAAAIIEMAESYLKDLKKVLICSTLLEGQYGHSDIFGGTPVVLGANGVEQVIELQLNSEEKAKFDEAIAETKRMKALA,45.0,1.6532125137753437,s^(-1),wildtype,SABIO, 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porcellus,glyceraldehyde,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MATLKDQLIYNLLKEEQTPQNKITVVGVGAVGMACAISILMKDLADELALVDVIEDKLKGEMMDLQHGSLFLRTPKIVSGKDYNVTANSKLVIITAGARQQEGESRLNLVQRNVNIFKFIIPNVVKYSPNCKLLIVSNPVDILTYVAWKISGFPKNRVIGSGCNLDSARFRYLMGERLGVHPLSCHGWVLGEHGDSSVPVWSGMNVAGVSLKTLHPDLGTDKDKEQWKEVHKQVVESAYEVIKLKGYTSWAIGLSVADLAESIMKNLRRVHPVSTMIKGLYGIKDDVFLSVPCILGQNGISDLVKVTLTSEEEARLKKSADTLWGIQKELQF,81.66667,1.912044847371175,s^(-1),wildtype,SABIO, +train_WT_idx000627,train,kcat,esmc,5,WT,627,1.1.1.10,Rattus norvegicus,l-erythrulose,O=C([O-])C(=O)CO,MATLKDQLIYNLLKEEQTPQNKITVVGVGAVGMACAISILMKDLADELALVDVIEDKLKGEMMDLQHGSLFLRTPKIVSGKDYNVTANSKLVIITAGARQQEGESRLNLVQRNVNIFKFIIPNVVKYSPNCKLLIVSNPVDILTYVAWKISGFPKNRVIGSGCNLDSARFRYLMGERLGVHPLSCHGWVLGEHGDSSVPVWSGMNVAGVSLKTLHPDLGTDKDKEQWKEVHKQVVESAYEVIKLKGYTSWAIGLSVADLAESIMKNLRRVHPVSTMIKGLYGIKDDVFLSVPCILGQNGISDLVKVTLTSEEEARLKKSADTLWGIQKELQF,333.3333,2.522878701850887,s^(-1),wildtype,SABIO, +train_WT_idx000629,train,kcat,esmc,5,WT,629,1.1.1.10,Cavia porcellus,l-erythrulose,C[C@H](O)C(=O)[O-],MATLKEKLIAPVAEEEATVPNNKITVVGVGQVGMACAISILGKSLADELALVDVLEDKLKGEMMDLQHGSLFLQTPKIVADKDYSVTANSKIVVVTAGVRQQEGESRLNLVQRNVNVFKFIIPQIVKYSPDCIIIVVSNPVDILTYVTWKLSGLPKHRVIGSGCNLDSARFRYLMAEKLGIHPSSCHGWILGEHGDSSVAVWSGVNVAGVSLQELNPEMGTDNDSENWKEVHKMVVESAYEVIKLKGYTNWAIGLSVADLIESMLKNLSRIHPVSTMVKGMYGIENEVFLSLPCILNARGLTSVINQKLKDDEVAQLKKSADTLWDIQKDLKDL,50.0,1.6989700043360187,s^(-1),wildtype,SABIO, +train_WT_idx000630,train,kcat,esmc,5,WT,630,1.1.1.10,Homo sapiens,l-erythrulose,C[C@H](O)C(=O)[O-],MATLKDQLIYNLLKEEQTPQNKITVVGVGAVGMACAISILMKDLADELALVDVIEDKLKGEMMDLQHGSLFLRTPKIVSGKDYNVTANSKLVIITAGARQQEGESRLNLVQRNVNIFKFIIPNVVKYSPNCKLLIVSNPVDILTYVAWKISGFPKNRVIGSGCNLDSARFRYLMGERLGVHPLSCHGWVLGEHGDSSVPVWSGMNVAGVSLKTLHPDLGTDKDKEQWKEVHKQVVESAYEVIKLKGYTSWAIGLSVADLAESIMKNLRRVHPVSTMIKGLYGIKDDVFLSVPCILGQNGISDLVKVTLTSEEEARLKKSADTLWGIQKELQF,81.66667,1.912044847371175,s^(-1),wildtype,SABIO, +train_WT_idx000631,train,kcat,esmc,5,WT,631,1.1.1.10,Mus musculus,d-erythrose,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MATLKEKLIAPVAEEEATVPNNKITVVGVGQVGMACAISILGKSLADELALVDVLEDKLKGEMMDLQHGSLFLQTPKIVADKDYSVTANSKIVVVTAGVRQQEGESRLNLVQRNVNVFKFIIPQIVKYSPDCIIIVVSNPVDILTYVTWKLSGLPKHRVIGSGCNLDSARFRYLMAEKLGIHPSSCHGWILGEHGDSSVAVWSGVNVAGVSLQELNPEMGTDNDSENWKEVHKMVVESAYEVIKLKGYTNWAIGLSVADLIESMLKNLSRIHPVSTMVKGMYGIENEVFLSLPCILNARGLTSVINQKLKDDEVAQLKKSADTLWDIQKDLKDL,216.6667,2.335792168737724,s^(-1),wildtype,SABIO, +train_WT_idx000632,train,kcat,esmc,5,WT,632,1.1.1.10,Rattus norvegicus,d-erythrose,CC(=O)C(=O)[O-],MAREEKPRKVILVGDGAVGSTFAFSMVQQGIAEELGIIDIAKEHVEGDAIDLADATPWTSPKNIYAADYPDCKDADLVVITAGAPQKPGETRLDLVNKNLKILSSIVEPVVESGFEGIFLVVANPVDILTHATWRMSGFPKDRVIGSGTSLDTGRLQKVIGKMENVDPSSVNAYMLGEHGDTEFPAWSYNNVAGVKVADWVKAHNMPESKLEDIHQEVKDMAYDIINKKGATFYGIGTASAMIAKAILNDEHRVLPLSVPMDGEYGLHDLHIGTPAVVGRKGLEQVIEMPLSDKEQELMTASADQLKKVMDKAFKETGVKVRQ,643.0,2.808210972924222,s^(-1),wildtype,SABIO, 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norvegicus,d-threose,O=C([O-])C(=O)CO,MKIIAYAVRDDERPFFDTWMKENPDVEVKLVPELLTEDNVDLAKGFDGADVYQQKDYTAEVLNKLADEGVKNISLRNVGVDNLDVPTVKARGLNISNVPAYSPNAIAELSVTQLMQLLRQTPLFNKKLAKQDFRWAPDIAKELNTMTVGVIGTGRIGRAAIDIFKGFGAKVIGYDVYRNAELEKEGMYVDTLDELYAQADVITLHVPALKDNYHMLNADAFSKMKDGAYILNFARGTLIDSEDLIKALDSGKVAGAALDTYEYETKIFNKDLEGQTIDDKVFMNLFNRDNVLITPHTAFYTETAVHNMVHVSMNSNKQFIETGKADTQVKFD,5000.0,3.6989700043360187,s^(-1),wildtype,BRENDA, +train_WT_idx000640,train,kcat,esmc,5,WT,640,1.1.1.10,Mesocricetus auratus,d-threose,CCC(=O)C(=O)O,MKIIAYAVRDDERPFFDTWMKENPDVEVKLVPELLTEDNVDLAKGFDGADVYQQKDYTAEVLNKLADEGVKNISLRNVGVDNLDVPTVKARGLNISNVPAYSPNAIAELSVTQLMQLLRQTPLFNKKLAKQDFRWAPDIAKELNTMTVGVIGTGRIGRAAIDIFKGFGAKVIGYDVYRNAELEKEGMYVDTLDELYAQADVITLHVPALKDNYHMLNADAFSKMKDGAYILNFARGTLIDSEDLIKALDSGKVAGAALDTYEYETKIFNKDLEGQTIDDKVFMNLFNRDNVLITPHTAFYTETAVHNMVHVSMNSNKQFIETGKADTQVKFD,700.0,2.845098040014257,s^(-1),wildtype,SABIO, +train_WT_idx000641,train,kcat,esmc,5,WT,641,1.1.1.10,Cavia 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musculus,l-threose,CCC(=O)C(=O)O,MTKVFAYAIRKDEEPFLNEWKEAHKDIDVDYTDKLLTPETAKLAKGADGVVVYQQLDYTADTLQALADAGVTKMSLRNVGVDNIDMDKAKELGFQITNVPVYSPNAIAEHAAIQAARVLRQDKRMDEKMAKRDLRWAPTIGREVRDQVVGVVGTGHIGQVFMRIMEGFGAKVIAYDIFKNPELEKKGYYVDSLDDLYKQADVISLHVPDVPANVHMINDKSIAEMKDGVVIVNCSRGRLVDTDAVIRGLDSGKIFGFVMDTYEDEVGVFNKDWEGKEFPDKRLADLIDRPNVLVTPHTAFYTTHAVRNMVVKAFNNNLKLINGEKPDSPVALNKNKF,126.0,2.100370545117563,s^(-1),wildtype,SABIO, +train_WT_idx000644,train,kcat,esmc,5,WT,644,1.1.1.10,Rattus norvegicus,l-threose,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MTKVFAYAIRKDEEPFLNEWKEAHKDIDVDYTDKLLTPETAKLAKGADGVVVYQQLDYTADTLQALADAGVTKMSLRNVGVDNIDMDKAKELGFQITNVPVYSPNAIAEHAAIQAARVLRQDKRMDEKMAKRDLRWAPTIGREVRDQVVGVVGTGHIGQVFMRIMEGFGAKVIAYDIFKNPELEKKGYYVDSLDDLYKQADVISLHVPDVPANVHMINDKSIAEMKDGVVIVNCSRGRLVDTDAVIRGLDSGKIFGFVMDTYEDEVGVFNKDWEGKEFPDKRLADLIDRPNVLVTPHTAFYTTHAVRNMVVKAFNNNLKLINGEKPDSPVALNKNKF,250.0,2.3979400086720375,s^(-1),wildtype,SABIO, +train_WT_idx000645,train,kcat,esmc,5,WT,645,1.1.1.10,Mesocricetus auratus,l-threose,C[C@@H](O)C(=O)O,MTKIFAYAIREDEKPFLKEWEDAHKDVEVEYTDKLLTPETVALAKGADGVVVYQQLDYTAETLQALADNGITKMSLRNVGVDNIDMAKAKELGFQITNVPVYSPNAIAEHAAIQAARILRQDKAMDEKVARHDLRWAPTIGREVRDQVVGVIGTGHIGQVFMQIMEGFGAKVIAYDIFRNPELEKKGYYVDSLDDLYKQADVISLHVPDVPANVHMINDESIAKMKQDVVIVNVSRGPLVDTDAVIRGLDSGKIFGYAMDVYEGEVGIFNEDWEGKEFPDARLADLIARPNVLVTPHTAFYTTHAVRNMVVKAFDNNLELVEGKEAETPVKVG,150.0,2.1760912590556813,s^(-1),wildtype,SABIO, +train_WT_idx000646,train,kcat,esmc,5,WT,646,1.1.1.10,Cavia porcellus,l-threose,O=C(O)C1(O)C[C@@H](O)C(O)[C@H](O)C1,MDVTAKYELIGLMAYPIRHSLSPEMQNKALEKAGLPFTYMAFEVDNDSFPGAIEGLKALKMRGTGVSMPNKQLACEYVDELTPAAKLVGAINTIVNDDGYLRGYNTDGTGHIRAIKESGFDIKGKTMVLLGAGGASTAIGAQGAIEGLKEIKLFNRRDEFFDKALAFAQRVNENTDCVVTVTDLADQQAFAEALASADILTNGTKVGMKPLENESLVNDISLLHPGLLVTECVYNPHMTKLLQQAQQAGCKTIDGYGMLLWQGAEQFTLWTGKDFPLEYVKQVMGFGA,113000.0,5.05307844348342,s^(-1),wildtype,SABIO, +train_WT_idx000648,train,kcat,esmc,5,WT,648,1.1.1.10,Homo sapiens,l-threose,O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1,MDVTAKYELIGLMAYPIRHSLSPEMQNKALEKAGLPFTYMAFEVDNDSFPGAIEGLKALKMRGTGVSMPNKQLACEYVDELTPAAKLVGAINTIVNDDGYLRGYNTDGTGHIRAIKESGFDIKGKTMVLLGAGGASTAIGAQGAIEGLKEIKLFNRRDEFFDKALAFAQRVNENTDCVVTVTDLADQQAFAEALASADILTNGTKVGMKPLENESLVNDISLLHPGLLVTECVYNPHMTKLLQQAQQAGCKTIDGYGMLLWQGAEQFTLWTGKDFPLEYVKQVMGFGA,0.1166667,-0.9330530862852668,s^(-1),wildtype,SABIO, +train_WT_idx000649,train,kcat,esmc,5,WT,649,1.1.1.10,Mus musculus,d-ribulose,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MDVTAKYELIGLMAYPIRHSLSPEMQNKALEKAGLPFTYMAFEVDNDSFPGAIEGLKALKMRGTGVSMPNKQLACEYVDELTPAAKLVGAINTIVNDDGYLRGYNTDGTGHIRAIKESGFDIKGKTMVLLGAGGASTAIGAQGAIEGLKEIKLFNRRDEFFDKALAFAQRVNENTDCVVTVTDLADQQAFAEALASADILTNGTKVGMKPLENESLVNDISLLHPGLLVTECVYNPHMTKLLQQAQQAGCKTIDGYGMLLWQGAEQFTLWTGKDFPLEYVKQVMGFGA,0.05,-1.3010299956639813,s^(-1),wildtype,SABIO, 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auratus,d-ribulose,CCCCCCCCO,MSATEGKVITCKAAVAWEAKKPLVIEDIEVAPPKAHEVRIKITATGVCHTDAFTLSGADPEGLFPVVLGHEGAGIVESVGEGVTNFKAGDHVIALYIPQCNECKFCKSGKTNLCQKIRLTQGAGVMPEGTSRLSCKGQQLFHFMGTSTFAEYTVVADISLTKINEKAPLEKVCLLGCGISTGYGAALNTAKVEAGSTCAVWGLGAVGLAVGLGCKKAGAGKIYGIDINPDKFELAKKFGFTDFVNPKDVADKGSIQNYLIDLTDGGFDYTFECIGNVNTMRSALEATHKGWGTSVVIGVAGAGQEISTRPFQLVVGRVWKGSAFGGWRSVSDVPKLVEDYLKKDLLVDEFITHELPLSQINEAFDLMHKGESIRSIIKY,21.66667,1.3357921687377237,s^(-1),wildtype,SABIO, +train_WT_idx000653,train,kcat,esmc,5,WT,653,1.1.1.10,Homo sapiens,d-ribulose,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MATQGQVITCKAAVAYEPNKPLVIEDVQVAPPQAGEVRIKILYTALCHTDAYTWSGKDPEGLFPCILGHEAAGIVESVGEGVTEVQAGDHVIPCYQAECRECKFCKSGKTNLCGKVRSATGVGIMMNDRKSRFSVNGKPIYHFMGTSTFSQYTVVHDVSVAKIDPTAPLDKVCLLGCGVPTGLGAVWNTAKVEPGSNVAIFGLGTVGLAVAEGAKTAGASRIIGIDIDSKKYETAKKFGVNEFVNPKDHDKPIQEVIVDLTDGGVDYSFECIGNVSVMRAALECCHKGWGTSVIVGVAASGQEISTRPFQLVTGRVWKGTAFGGFKSRTQVPWLVEKYMNKEIKVDEYITHNLTLGEINKAFDLLHEGTCLRCVLDTSK,22.51667,1.3525041629306815,s^(-1),wildtype,SABIO, +train_WT_idx000654,train,kcat,esmc,5,WT,654,1.1.1.10,Mus musculus,d-xylulose,N[C@@H](CO)C(=O)O,MEKSIKIGFIGLGAMGKPMAINLLKEGVTVYAFDLMEANVAAVVAQGAQACENNQKVAAASDIIFTSLPNAGIVETVMNGPGGVLSACKAGTVIVDMSSVSPSSTLKMAKVAAEKGIDYVDAPVSGGTKGAEAGTLTIMVGASEAVFEKIQPVLSVIGKDIYHVGDTGAGDAVKIVNNLLLGCNMASLAEALVLGVKCGLKPETMQEIIGKSSGRSYAMEAKMEKFIMSGDFAGGFAMDLQHKDLGLALEAGKEGNVPLPMTAMATQIFEGGRAMGLGREDMSAVIKVWEQMTGVSVSGGQ,2.5,0.3979400086720376,s^(-1),wildtype,SABIO, +train_WT_idx000655,train,kcat,esmc,5,WT,655,1.1.1.10,Rattus norvegicus,d-xylulose,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MNRWGLIGASTIAREWVIGAIRATGGEVVSMMSTSAERGAAYATENGIGKSVTSVEELVGDPDVDAVYVSTTNELHREQTLAAIRAGKHVLCEKPLAMTLEDAREMVVAAREAGVVLGTNHHLRNAAAHRAMRDAIAEGRIGRPIAARVFHAVYLPPHLQGWRLERPEAGGGVILDITVHDADTLRFVLNDDPAEAVAISHSAGMGKEGVEDGVMGGVRFQSGVIAQFHDAFTTKFAETGFEVHGTEGSLIGRNVMTQKPVGTVTLRNAEGESQLPLDPANLYETALAAFHSAIEGHGQPSATGEDGVWSLATGLAVVKAAATGQAAEIETGL,251.35,2.400278889564094,s^(-1),wildtype,SABIO, 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musculus,l-xylulose,N[C@@H](CCO)C(=O)O,MATLKPSFTVSPPNSNPIRFGSFPPQCFLRVPKPRRLILPRFRKTTGGGGGLIRCELPDFHLSATATTVSGVSTVNLVDQVQIPKGEMWSVHKFGGTCVGNSQRIRNVAEVIINDNSERKLVVVSAMSKVTDMMYDLIRKAQSRDDSYLSALEAVLEKHRLTARDLLDGDDLASFLSHLHNDISNLKAMLRAIYIAGHASESFSDFVAGHGELWSAQMLSYVVRKTGLECKWMDTRDVLIVNPTSSNQVDPDFGESEKRLDKWFSLNPSKIIIATGFIASTPQNIPTTLKRDGSDFSAAIMGALLRARQVTIWTDVDGVYSADPRKVNEAVILQTLSYQEAWEMSYFGANVLHPRTIIPVMRYNIPIVIRNIFNLSAPGTIICQPPEDDYDLKLTTPVKGFATIDNLALINVEGTGMAGVPGTASDIFGCVKDVGANVIMISQASSEHSVCFAVPEKEVNAVSEALRSRFSEALQAGRLSQIEVIPNCSILAAVGQKMASTPGVSCTLFSALAKANINVRAISQGCSEYNVTVVIKREDSVKALRAVHSRFFLSRTTLAMGIVGPGLIGATLLDQLRDQAAVLKQEFNIDLRVLGITGSKKMLLSDIGIDLSRWRELLNEKGTEADLDKFTQQVHGNHFIPNSVVVDCTADSAIASRYYDWLRKGIHVITPNKKANSGPLDQYLKLRDLQRKSYTHYFYEATVGAGLPIISTLRGLLETGDKILRIEGICSGTLSYLFNNFVGDRSFSEVVTEAKNAGFTEPDPRDDLSGTDVARKVIILARESGLKLDLADLPIRSLVPEPLKGCTSVEEFMEKLPQYDGDLAKERLDAENSGEVLRYVGVVDAVNQKGTVELRRYKKEHPFAQLAGSDNIIAFTTTRYKDHPLIVRGPGAGAQVTAGGIFSDILRLASYLGAPS,29.1,1.4638929889859074,s^(-1),wildtype,SABIO, 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sapiens,menadione,O=C1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ,34.0,1.5314789170422551,s^(-1),wildtype,SABIO, +train_WT_idx000969,train,kcat,esmc,5,WT,969,1.1.1.184,Homo sapiens,menadione,OC[C@H]1OC(O)[C@H](O)[C@H](O)[C@@H]1O,MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ,20.0,1.3010299956639813,s^(-1),wildtype,SABIO, +train_WT_idx000970,train,kcat,esmc,5,WT,970,1.1.1.184,Homo sapiens,menadione,O=CC(O)C(O)C(O)C(O)C(O)CO,MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ,4.4,0.6434526764861874,s^(-1),wildtype,SABIO, +train_WT_idx000971,train,kcat,esmc,5,WT,971,1.1.1.184,Homo sapiens,menadione,O=O,MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ,71.0,1.8512583487190752,s^(-1),wildtype,SABIO, +train_WT_idx000973,train,kcat,esmc,5,WT,973,1.1.1.184,Homo sapiens,menadione,CC1=CC(=O)C=CC1=O,MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ,230.0,2.361727836017593,s^(-1),wildtype,SABIO, +train_WT_idx000974,train,kcat,esmc,5,WT,974,1.1.1.184,Homo sapiens,menadione,O=C1C=CC(=Nc2cc(Cl)c(O)c(Cl)c2)C=C1,MSTSSSDPFFNFAKSSFRSAAAQKASASSLPPLPGPDKKVPGMDIKYDVVIVGSGPIGCTYARELVGAGYKVAMFDIGEIDSGLKIGAHKKNTVEYQKNIDKFVNVIQGQLMSVSVPVNTLVVDTLSPTSWQASTFFVRNGSNPEQDPLRNLSGQAVTRVVGGMSTHWTCATPRFDREQRPLLVKDDADADDAEWDRLYTKAESYFQTGTDQFKESIRHNLVLNKLTEEYKGQRDFQQIPLAATRRSPTFVEWSSANTVFDLQNRPNTDAPEERFNLFPAVACERVVRNALNSEIESLHIHDLISGDRFEIKADVYVLTAGAVHNTQLLVNSGFGQLGRPNPANPPELLPSLGSYITEQSLVFCQTVMSTELIDSVKSDMTIRGTPGELTYSVTYTPGASTNKHPDWWNEKVKNHMMQHQEDPLPIPFEDPEPQVTTLFQPSHPWHTQIHRDAFSYGAVQQSIDSRLIVDWRFFGRTEPKEENKLWFSDKITDAYNMPQPTFDFRFPAGRTSKEAEDMMTDMCVMSAKIGGFLPGSLPQFMEPGLVLHLGGTHRMGFDEKEDNCCVNTDSRVFGFKNLFLGGCGNIPTAYGANPTLTAMSLAIKSCEYIKQNFTPSPFTSEAQ,150.0,2.1760912590556813,s^(-1),wildtype,SABIO, +train_WT_idx000975,train,kcat,esmc,5,WT,975,1.1.1.184,Homo sapiens,menadione,O=C(O)CO,MLPRLICINDYEQHAKSVLPKSIYDYYRSGANDEETLADNIAAFSRWKLYPRMLRNVAETDLSTSVLGQRVSMPICVGATAMQRMAHVDGELATVRACQSLGTGMMLSSWATSSIEEVAEAGPEALRWLQLYIYKDREVTKKLVRQAEKMGYKAIFVTVDTPYLGNRLDDVRNRFKLPPQLRMKNFETSTLSFSPEENFGDDSGLAAYVAKAIDPSISWEDIKWLRRLTSLPIVAKGILRGDDAREAVKHGLNGILVSNHGARQLDGVPATIDVLPEIVEAVEGKVEVFLDGGVRKGTDVLKALALGAKAVFVGRPIVWGLAFQGEKGVQDVLEILKEEFRLAMALSGCQNVKVIDKTLVRKNPLAVSKI,4.1,0.6127838567197355,s^(-1),wildtype,SABIO, +train_WT_idx000976,train,kcat,esmc,5,WT,976,1.1.1.184,Homo sapiens,menadione,O=CC(=O)O,MLPRLICINDYEQHAKSVLPKSIYDYYRSGANDEETLADNIAAFSRWKLYPRMLRNVAETDLSTSVLGQRVSMPICVGATAMQRMAHVDGELATVRACQSLGTGMMLSSWATSSIEEVAEAGPEALRWLQLYIYKDREVTKKLVRQAEKMGYKAIFVTVDTPYLGNRLDDVRNRFKLPPQLRMKNFETSTLSFSPEENFGDDSGLAAYVAKAIDPSISWEDIKWLRRLTSLPIVAKGILRGDDAREAVKHGLNGILVSNHGARQLDGVPATIDVLPEIVEAVEGKVEVFLDGGVRKGTDVLKALALGAKAVFVGRPIVWGLAFQGEKGVQDVLEILKEEFRLAMALSGCQNVKVIDKTLVRKNPLAVSKI,0.7649999999999999,-0.11633856484638244,s^(-1),wildtype,SABIO, +train_WT_idx000977,train,kcat,esmc,5,WT,977,1.1.1.184,Homo sapiens,menadione,O=O,MLPRLICINDYEQHAKSVLPKSIYDYYRSGANDEETLADNIAAFSRWKLYPRMLRNVAETDLSTSVLGQRVSMPICVGATAMQRMAHVDGELATVRACQSLGTGMMLSSWATSSIEEVAEAGPEALRWLQLYIYKDREVTKKLVRQAEKMGYKAIFVTVDTPYLGNRLDDVRNRFKLPPQLRMKNFETSTLSFSPEENFGDDSGLAAYVAKAIDPSISWEDIKWLRRLTSLPIVAKGILRGDDAREAVKHGLNGILVSNHGARQLDGVPATIDVLPEIVEAVEGKVEVFLDGGVRKGTDVLKALALGAKAVFVGRPIVWGLAFQGEKGVQDVLEILKEEFRLAMALSGCQNVKVIDKTLVRKNPLAVSKI,7.6,0.8808135922807914,s^(-1),wildtype,SABIO, +train_WT_idx000978,train,kcat,esmc,5,WT,978,1.1.1.184,Homo sapiens,menadione,O=C(O)CC[C@H](O)C(=O)O,MYDFVIIGGGIIGMSTAMQLIDVYPDARIALLEKESAPACHQTGHNSGVIHAGVYYTPGSLKAQFCLAGNRATKAFCDQNGIRYDNCGKMLVATSDLEMERMRALWERTAANGIEREWLNADELREREPNITGLGGIFVPSSGIVSYRDVTAAMAKIFQSRGGEIIYNAEVSGLNEHKNGVVIRTRQGGEYEASTLISCSGLMADRLVKMLGLEPGFIICPFRGEYFRLAPEHNQIVNHLIYPIPDPAMPFLGVHLTRMIDGSVTVGPNAVLAFKREGYRKRDFSFSDTLEILGSSGIRRVLQNHLRSGLGEMKNSLCKSGYLRLVQKYCPRLSLSDLQPWPAGVRAQAVSPDGKLIDDFLFVTTPRTIHTCNAPSPAATSAIPIGAHIVSKVQTLLASQSNPGRTLRAARSVDALHAAFNQ,0.08,-1.0969100130080565,s^(-1),wildtype,SABIO, +train_WT_idx000979,train,kcat,esmc,5,WT,979,1.1.1.184,Homo sapiens,menadione,CCCCCCC(O)C(=O)[O-],MLPRLICINDYEQHAKSVLPKSIYDYYRSGANDEETLADNIAAFSRWKLYPRMLRNVAETDLSTSVLGQRVSMPICVGATAMQRMAHVDGELATVRACQSLGTGMMLSSWATSSIEEVAEAGPEALRWLQLYIYKDREVTKKLVRQAEKMGYKAIFVTVDTPYLGNRLDDVRNRFKLPPQLRMKNFETSTLSFSPEENFGDDSGLAAYVAKAIDPSISWEDIKWLRRLTSLPIVAKGILRGDDAREAVKHGLNGILVSNHGARQLDGVPATIDVLPEIVEAVEGKVEVFLDGGVRKGTDVLKALALGAKAVFVGRPIVWGLAFQGEKGVQDVLEILKEEFRLAMALSGCQNVKVIDKTLVRKNPLAVSKI,0.08,-1.0969100130080565,s^(-1),wildtype,SABIO, +train_WT_idx000980,train,kcat,esmc,5,WT,980,1.1.1.184,Homo sapiens,menadione,O=O,METRDVLIVGGGVIGCATAYELSQYKLKVTLVEKHHYLAQETSHANSGVIHTGIDPNPHKLTAKYNILGKKLWLNTYFKRLGFPRQKIRTLIVAFNEMEREQLEVLKQRGIANQINLEDIQMLSKEETLKLEPYVNPEIVAGLKIEGSWAIDPVLASKCLALAAQQNKVQICTNTEVTNISKQVDGTYLVWTNNETTPSFKVKKIIDAAGHYADYLAHLAKADDFEQTTRRGQYVVVTNQGELHLNSMVFMVPTIHGKGVIVSPMLDGNFLVGPTALDGVDKEATRYITKDAPCMLTKIGKHMVPSLNINNALISFAGSRPIDKATNDFIIRVAHNDPDFVILGGMKSPGLTAAPAIVREAVRLLNWKLTKKPNWNGKYNLPWI,4.2,0.6232492903979004,s^(-1),wildtype,SABIO, +train_WT_idx000982,train,kcat,esmc,5,WT,982,1.1.1.184,Homo sapiens,menadione,COc1cc(C)ccc1O,MSKTQEFRPLTLPPKLSLSDFNEFIQDIIRIVGSENVEVISSKDQIVDGSYMKPTHTHDPHHVMDQDYFLASAIVAPRNVADVQSIVGLANKFSFPLWPISIGRNSGYGGAAPRVSGSVVLDMGKNMNRVLEVNVEGAYCVVEPGVTYHDLHNYLEANNLRDKLWLDVPDLGGGSVLGNAVERGVGYTPYGDHWMMHSGMEVVLANGELLRTGMGALPDPKRPETMGLKPEDQPWSKIAHLFPYGFGPYIDGLFSQSNMGIVTKIGIWLMPNPRGYQSYLITLPKDGDLKQAVDIIRPLRLGMALQNVPTIRHILLDAAVLGDKRSYSSRTEPLSDEELDKIAKQLNLGRWNFYGALYGPEPIRRVLWETIKDAFSAIPGVKFYFPEDTPENSVLRVRDKTMQGIPTYDELKWIDWLPNGAHLFFSPIAKVSGEDAMMQYAVTKKRCQEAGLDFIGTFTVGMREMHHIVCIVFNKKDLIQKRKVQWLMRTLIDDCAANGWGEYRTHLAFMDQIMETYNWNNSSFLRFNEVLKNAVDPNGIIAPGKSGVWPSQYSHVTWKL,0.02,-1.6989700043360187,s^(-1),wildtype,SABIO, +train_WT_idx000983,train,kcat,esmc,5,WT,983,1.1.1.184,Homo sapiens,menadione,C=CCc1ccc(O)c(OC)c1,MSKTQEFRPLTLPPKLSLSDFNEFIQDIIRIVGSENVEVISSKDQIVDGSYMKPTHTHDPHHVMDQDYFLASAIVAPRNVADVQSIVGLANKFSFPLWPISIGRNSGYGGAAPRVSGSVVLDMGKNMNRVLEVNVEGAYCVVEPGVTYHDLHNYLEANNLRDKLWLDVPDLGGGSVLGNAVERGVGYTPYGDHWMMHSGMEVVLANGELLRTGMGALPDPKRPETMGLKPEDQPWSKIAHLFPYGFGPYIDGLFSQSNMGIVTKIGIWLMPNPRGYQSYLITLPKDGDLKQAVDIIRPLRLGMALQNVPTIRHILLDAAVLGDKRSYSSRTEPLSDEELDKIAKQLNLGRWNFYGALYGPEPIRRVLWETIKDAFSAIPGVKFYFPEDTPENSVLRVRDKTMQGIPTYDELKWIDWLPNGAHLFFSPIAKVSGEDAMMQYAVTKKRCQEAGLDFIGTFTVGMREMHHIVCIVFNKKDLIQKRKVQWLMRTLIDDCAANGWGEYRTHLAFMDQIMETYNWNNSSFLRFNEVLKNAVDPNGIIAPGKSGVWPSQYSHVTWKL,39.0,1.5910646070264993,s^(-1),wildtype,SABIO, +train_WT_idx000984,train,kcat,esmc,5,WT,984,1.1.1.184,Homo sapiens,menadione,COCc1ccc(O)cc1,MSKTQEFRPLTLPPKLSLSDFNEFIQDIIRIVGSENVEVISSKDQIVDGSYMKPTHTHDPHHVMDQDYFLASAIVAPRNVADVQSIVGLANKFSFPLWPISIGRNSGYGGAAPRVSGSVVLDMGKNMNRVLEVNVEGAYCVVEPGVTYHDLHNYLEANNLRDKLWLDVPDLGGGSVLGNAVERGVGYTPYGDHWMMHSGMEVVLANGELLRTGMGALPDPKRPETMGLKPEDQPWSKIAHLFPYGFGPYIDGLFSQSNMGIVTKIGIWLMPNPRGYQSYLITLPKDGDLKQAVDIIRPLRLGMALQNVPTIRHILLDAAVLGDKRSYSSRTEPLSDEELDKIAKQLNLGRWNFYGALYGPEPIRRVLWETIKDAFSAIPGVKFYFPEDTPENSVLRVRDKTMQGIPTYDELKWIDWLPNGAHLFFSPIAKVSGEDAMMQYAVTKKRCQEAGLDFIGTFTVGMREMHHIVCIVFNKKDLIQKRKVQWLMRTLIDDCAANGWGEYRTHLAFMDQIMETYNWNNSSFLRFNEVLKNAVDPNGIIAPGKSGVWPSQYSHVTWKL,3.9,0.5910646070264992,s^(-1),wildtype,SABIO, +train_WT_idx000985,train,kcat,esmc,5,WT,985,1.1.1.184,Homo sapiens,menadione,OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O,YLPAQQIDVQSSLLSDPSKVAGKTYDYIIAGGGLTGLTVAAKLTENPKIKVLVIEKGFYESNDGAIIEDPNAYGQIFGTTVDQNYLTVPLINNRTNNIKAGKGLGGSTLINGDSWTRPDKVQIDSWEKVFGMEGWNWDNMFEYMKKAEAARTPTAAQLAAGHSFNATCHGTNGTVQSGARDNGQPWSPIMKALMNTVSALGVPVQQDFLCGHPRGVSMIMNNLDENQVRVDAARAWLLPNYQRSNLEILTGQMVGKVLFKQTASGPQAVGVNFGTNKAVNFDVFAKHEVLLAAGSAISPLILEYSGIGLKSVLDQANVTQLLDLPVGINMQDQTTTTVSSRASSAGAGQGQAVFFANFTETFGDYAPQARDLLNTKLDQWAEETVARGGFHNVTALKVQYENYRNWLLDEDVAFAELFMDTEGKINFDLWDLIPFTRGSVHILSSDPYLWQFANDPKFFLNEFDLLGQAAASKLARDLTSQGAMKEYFAGETLPGYNLVQNATLSQWSDYVLQNFRPNWHAVSSCSMMSRELGGVVDATAKVYGTQGLRVIDGSIPPTQVSSHVMTIFYGMALKVADAILDDYAKSA,1976.0,3.2957869402516096,s^(-1),wildtype,SABIO, +train_WT_idx000986,train,kcat,esmc,5,WT,986,1.1.1.184,Homo sapiens,menadione,OC[C@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O,MQTLLVSSLVVSLAAALPHYIRSNGIEASLLTDPKDVSGRTVDYIIAGGGLTGLTTAARLTENPNISVLVIESGSYESDRGPIIEDLNAYGDIFGSSVDHAYETVELATNNQTALIRSGNGLGGSTLVNGGTWTRPHKAQVDSWETVFGNEGWNWDNVAAYSLQAERARAPNAKQIAAGHYFNASCHGVNGTVHAGPRDTGDDYSPIVKALMSAVEDRGVPTKKDFGCGDPHGVSMFPNTLHEDQVRSDAAREWLLPNYQRPNLQVLTGQYVGKVLLSQNGTTPRAVGVEFGTHKGNTHNVYAKHEVLLAAGSAVSPTILEYSGIGMKSILEPLGIDTVVDLPVGLNLQDQTTATVRSRITSAGAGQGQAAWFATFNETFGDYSEKAHELLNTKLEQWAEEAVARGGFHNTTALLIQYENYRDWIVNHNVAYSELFLDTAGVASFDVWDLLPFTRGYVHILDKDPYLHHFAYDPQYFLNELDLLGQAAATQLARNISNSGAMQTYFAGETIPGDNLAYDADLSAWTEYIPYHFRPNYHGVGTCSMMPKEMGGVVDNAARVYGVQGLRVIDGSIPPTQMSSHVMTVFYAMALKISDAILEDYASMQ,885.0,2.9469432706978256,s^(-1),wildtype,SABIO, +train_WT_idx000988,train,kcat,esmc,5,WT,988,1.1.1.184,Homo sapiens,menadione,OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O,YLPAQQIDVQSSLLSDPSKVAGKTYDYIIAGGGLTGLTVAAKLTENPKIKVLVIEKGFYESNDGAIIEDPNAYGQIFGTTVDQNYLTVPLINNRTNNIKAGKGLGGSTLINGDSWTRPDKVQIDSWEKVFGMEGWNWDNMFEYMKKAEAARTPTAAQLAAGHSFNATCHGTNGTVQSGARDNGQPWSPIMKALMNTVSALGVPVQQDFLCGHPRGVSMIMNNLDENQVRVDAARAWLLPNYQRSNLEILTGQMVGKVLFKQTASGPQAVGVNFGTNKAVNFDVFAKHEVLLAAGSAISPLILEYSGIGLKSVLDQANVTQLLDLPVGINMQDQTTTTVSSRASSAGAGQGQAVFFANFTETFGDYAPQARDLLNTKLDQWAEETVARGGFHNVTALKVQYENYRNWLLDEDVAFAELFMDTEGKINFDLWDLIPFTRGSVHILSSDPYLWQFANDPKFFLNEFDLLGQAAASKLARDLTSQGAMKEYFAGETLPGYNLVQNATLSQWSDYVLQNFRPNWHAVSSCSMMSRELGGVVDATAKVYGTQGLRVIDGSIPPTQVSSHVMTIFYGMALKVADAILDDYAKSA,401.0,2.603144372620182,s^(-1),wildtype,SABIO, +train_WT_idx000990,train,kcat,esmc,5,WT,990,1.1.1.184,Homo sapiens,menadione,OCc1cccc(F)c1,MSFGALRQLLLIACLALPSLAATNLPTADFDYVVVGAGNAGNVVAARLTEDPDVSVLVLEAGVSDENVLGAEAPLLAPGLVPNSIFDWNYTTTAQAGYNGRSIAYPRGRMLGGSSSVHYMVMMRGSTEDFDRYAAVTGDEGWNWDNIQQFVRKNEMVVPPADNHNTSGEFIPAVHGTNGSVSISLPGFPTPLDDRVLATTQEQSEEFFFNPDMGTGHPLGISWSIASVGNGQRSSSSTAYLRPAQSRPNLSVLINAQVTKLVNSGTTNGLPAFRCVEYAEQEGAPTTTVCAKKEVVLSAGSVGTPILLQLSGIGDENDLSSVGIDTIVNNPSVGRNLSDHLLLPAAFFVNSNQTFDNIFRDSSEFNVDLDQWTNTRTGPLTALIANHLAWLRLPSNSSIFQTFPDPAAGPNSAHWETIFSNQWFHPAIPRPDTGSFMSVTNALISPVARGDIKLATSNPFDKPLINPQYLSTEFDIFTMIQAVKSNLRFLSGQAWADFVIRPFDPRLRDPTDDAAIESYIRDNANTIFHPVGTASMSPRGASWGVVDPDLKVKGVDGLRIVDGSILPFAPNAHTQGPIYLVGKQGADLIKADQ,6.0,0.7781512503836436,s^(-1),wildtype,SABIO, +train_WT_idx000991,train,kcat,esmc,5,WT,991,1.1.1.184,Homo sapiens,menadione,OCc1ccc(Cl)cc1,MSFGALRQLLLIACLALPSLAATNLPTADFDYVVVGAGNAGNVVAARLTEDPDVSVLVLEAGVSDENVLGAEAPLLAPGLVPNSIFDWNYTTTAQAGYNGRSIAYPRGRMLGGSSSVHYMVMMRGSTEDFDRYAAVTGDEGWNWDNIQQFVRKNEMVVPPADNHNTSGEFIPAVHGTNGSVSISLPGFPTPLDDRVLATTQEQSEEFFFNPDMGTGHPLGISWSIASVGNGQRSSSSTAYLRPAQSRPNLSVLINAQVTKLVNSGTTNGLPAFRCVEYAEQEGAPTTTVCAKKEVVLSAGSVGTPILLQLSGIGDENDLSSVGIDTIVNNPSVGRNLSDHLLLPAAFFVNSNQTFDNIFRDSSEFNVDLDQWTNTRTGPLTALIANHLAWLRLPSNSSIFQTFPDPAAGPNSAHWETIFSNQWFHPAIPRPDTGSFMSVTNALISPVARGDIKLATSNPFDKPLINPQYLSTEFDIFTMIQAVKSNLRFLSGQAWADFVIRPFDPRLRDPTDDAAIESYIRDNANTIFHPVGTASMSPRGASWGVVDPDLKVKGVDGLRIVDGSILPFAPNAHTQGPIYLVGKQGADLIKADQ,51.0,1.7075701760979363,s^(-1),wildtype,SABIO, +train_WT_idx000992,train,kcat,esmc,5,WT,992,1.1.1.184,Homo sapiens,menadione,OCc1cccc(Cl)c1,MSFGALRQLLLIACLALPSLAATNLPTADFDYVVVGAGNAGNVVAARLTEDPDVSVLVLEAGVSDENVLGAEAPLLAPGLVPNSIFDWNYTTTAQAGYNGRSIAYPRGRMLGGSSSVHYMVMMRGSTEDFDRYAAVTGDEGWNWDNIQQFVRKNEMVVPPADNHNTSGEFIPAVHGTNGSVSISLPGFPTPLDDRVLATTQEQSEEFFFNPDMGTGHPLGISWSIASVGNGQRSSSSTAYLRPAQSRPNLSVLINAQVTKLVNSGTTNGLPAFRCVEYAEQEGAPTTTVCAKKEVVLSAGSVGTPILLQLSGIGDENDLSSVGIDTIVNNPSVGRNLSDHLLLPAAFFVNSNQTFDNIFRDSSEFNVDLDQWTNTRTGPLTALIANHLAWLRLPSNSSIFQTFPDPAAGPNSAHWETIFSNQWFHPAIPRPDTGSFMSVTNALISPVARGDIKLATSNPFDKPLINPQYLSTEFDIFTMIQAVKSNLRFLSGQAWADFVIRPFDPRLRDPTDDAAIESYIRDNANTIFHPVGTASMSPRGASWGVVDPDLKVKGVDGLRIVDGSILPFAPNAHTQGPIYLVGKQGADLIKADQ,22.0,1.3424226808222062,s^(-1),wildtype,SABIO, +train_WT_idx000993,train,kcat,esmc,5,WT,993,1.1.1.184,Homo sapiens,menadione,COc1cccc(CO)c1,MSFGALRQLLLIACLALPSLAATNLPTADFDYVVVGAGNAGNVVAARLTEDPDVSVLVLEAGVSDENVLGAEAPLLAPGLVPNSIFDWNYTTTAQAGYNGRSIAYPRGRMLGGSSSVHYMVMMRGSTEDFDRYAAVTGDEGWNWDNIQQFVRKNEMVVPPADNHNTSGEFIPAVHGTNGSVSISLPGFPTPLDDRVLATTQEQSEEFFFNPDMGTGHPLGISWSIASVGNGQRSSSSTAYLRPAQSRPNLSVLINAQVTKLVNSGTTNGLPAFRCVEYAEQEGAPTTTVCAKKEVVLSAGSVGTPILLQLSGIGDENDLSSVGIDTIVNNPSVGRNLSDHLLLPAAFFVNSNQTFDNIFRDSSEFNVDLDQWTNTRTGPLTALIANHLAWLRLPSNSSIFQTFPDPAAGPNSAHWETIFSNQWFHPAIPRPDTGSFMSVTNALISPVARGDIKLATSNPFDKPLINPQYLSTEFDIFTMIQAVKSNLRFLSGQAWADFVIRPFDPRLRDPTDDAAIESYIRDNANTIFHPVGTASMSPRGASWGVVDPDLKVKGVDGLRIVDGSILPFAPNAHTQGPIYLVGKQGADLIKADQ,15.0,1.1760912590556813,s^(-1),wildtype,SABIO, +train_WT_idx000994,train,kcat,esmc,5,WT,994,1.1.1.184,Homo sapiens,menadione,COc1ccc(CO)cc1,MSFGALRQLLLIACLALPSLAATNLPTADFDYVVVGAGNAGNVVAARLTEDPDVSVLVLEAGVSDENVLGAEAPLLAPGLVPNSIFDWNYTTTAQAGYNGRSIAYPRGRMLGGSSSVHYMVMMRGSTEDFDRYAAVTGDEGWNWDNIQQFVRKNEMVVPPADNHNTSGEFIPAVHGTNGSVSISLPGFPTPLDDRVLATTQEQSEEFFFNPDMGTGHPLGISWSIASVGNGQRSSSSTAYLRPAQSRPNLSVLINAQVTKLVNSGTTNGLPAFRCVEYAEQEGAPTTTVCAKKEVVLSAGSVGTPILLQLSGIGDENDLSSVGIDTIVNNPSVGRNLSDHLLLPAAFFVNSNQTFDNIFRDSSEFNVDLDQWTNTRTGPLTALIANHLAWLRLPSNSSIFQTFPDPAAGPNSAHWETIFSNQWFHPAIPRPDTGSFMSVTNALISPVARGDIKLATSNPFDKPLINPQYLSTEFDIFTMIQAVKSNLRFLSGQAWADFVIRPFDPRLRDPTDDAAIESYIRDNANTIFHPVGTASMSPRGASWGVVDPDLKVKGVDGLRIVDGSILPFAPNAHTQGPIYLVGKQGADLIKADQ,142.0,2.1522883443830567,s^(-1),wildtype,SABIO, +train_WT_idx000996,train,kcat,esmc,5,WT,996,1.1.1.184,Homo sapiens,menadione,CC=CC=CCO,MSFGALRQLLLIACLALPSLAATNLPTADFDYVVVGAGNAGNVVAARLTEDPDVSVLVLEAGVSDENVLGAEAPLLAPGLVPNSIFDWNYTTTAQAGYNGRSIAYPRGRMLGGSSSVHYMVMMRGSTEDFDRYAAVTGDEGWNWDNIQQFVRKNEMVVPPADNHNTSGEFIPAVHGTNGSVSISLPGFPTPLDDRVLATTQEQSEEFFFNPDMGTGHPLGISWSIASVGNGQRSSSSTAYLRPAQSRPNLSVLINAQVTKLVNSGTTNGLPAFRCVEYAEQEGAPTTTVCAKKEVVLSAGSVGTPILLQLSGIGDENDLSSVGIDTIVNNPSVGRNLSDHLLLPAAFFVNSNQTFDNIFRDSSEFNVDLDQWTNTRTGPLTALIANHLAWLRLPSNSSIFQTFPDPAAGPNSAHWETIFSNQWFHPAIPRPDTGSFMSVTNALISPVARGDIKLATSNPFDKPLINPQYLSTEFDIFTMIQAVKSNLRFLSGQAWADFVIRPFDPRLRDPTDDAAIESYIRDNANTIFHPVGTASMSPRGASWGVVDPDLKVKGVDGLRIVDGSILPFAPNAHTQGPIYLVGKQGADLIKADQ,140.0,2.146128035678238,s^(-1),wildtype,SABIO, +train_WT_idx000997,train,kcat,esmc,5,WT,997,1.1.1.184,Homo sapiens,menadione,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@H]1O,MKHLLTLALCFSSINAVAVTVPHKAVGTGIPEGSLQFLSLRASAPIGSAISRNNWAVTCDSAQSGNECNKAIDGNKDTFWHTFYGANGDPKPPHTYTIDMKTTQNVNGLSMLPRQDGNQNGWIGRHEVYLSSDGTNWGSPVASGSWFADSTTKYSNFETRPARYVRLVAITEANGQPWTSIAEINVFQASSYTAPQPGLGRWGPTIDLPIVPAAAAIEPTSGRVLMWSSYRNDAFGGSPGGITLTSSWDPSTGIVSDRTVTVTKHDMFCPGISMDGNGQIVVTGGNDAKKTSLYDSSSDSWIPGPDMQVARGYQSSATMSDGRVFTIGGSWSGGVFEKNGEVYSPSSKTWTSLPNAKVNPMLTADKQGLYRSDNHAWLFGWKKGSVFQAGPSTAMNWYYTSGSGDVKSAGKRQSNRGVAPDAMCGNAVMYDAVKGKILTFGGSPDYQDSDATTNAHIITLGEPGTSPNTVFASNGLYFARTFHTSVVLPDGSTFITGGQRRGIPFEDSTPVFTPEIYVPEQDTFYKQNPNSIVRVYHSISLLLPDGRVFNGGGGLCGDCTTNHFDAQIFTPNYLYNSNGNLATRPKITRTSTQSVKVGGRITISTDSSISKASLIRYGTATHTVNTDQRRIPLTLTNNGGNSYSFQVPSDSGVALPGYWMLFVMNSAGVPSVASTIRVTQ,503.0,2.7015679850559273,s^(-1),wildtype,SABIO, +train_WT_idx000998,train,kcat,esmc,5,WT,998,1.1.1.184,Homo sapiens,menadione,C=C(CO)CO,MKHLLTLALCFSSINAVAVTVPHKAVGTGIPEGSLQFLSLRASAPIGSAISRNNWAVTCDSAQSGNECNKAIDGNKDTFWHTFYGANGDPKPPHTYTIDMKTTQNVNGLSMLPRQDGNQNGWIGRHEVYLSSDGTNWGSPVASGSWFADSTTKYSNFETRPARYVRLVAITEANGQPWTSIAEINVFQASSYTAPQPGLGRWGPTIDLPIVPAAAAIEPTSGRVLMWSSYRNDAFGGSPGGITLTSSWDPSTGIVSDRTVTVTKHDMFCPGISMDGNGQIVVTGGNDAKKTSLYDSSSDSWIPGPDMQVARGYQSSATMSDGRVFTIGGSWSGGVFEKNGEVYSPSSKTWTSLPNAKVNPMLTADKQGLYRSDNHAWLFGWKKGSVFQAGPSTAMNWYYTSGSGDVKSAGKRQSNRGVAPDAMCGNAVMYDAVKGKILTFGGSPDYQDSDATTNAHIITLGEPGTSPNTVFASNGLYFARTFHTSVVLPDGSTFITGGQRRGIPFEDSTPVFTPEIYVPEQDTFYKQNPNSIVRVYHSISLLLPDGRVFNGGGGLCGDCTTNHFDAQIFTPNYLYNSNGNLATRPKITRTSTQSVKVGGRITISTDSSISKASLIRYGTATHTVNTDQRRIPLTLTNNGGNSYSFQVPSDSGVALPGYWMLFVMNSAGVPSVASTIRVTQ,283.0,2.45178643552429,s^(-1),wildtype,BRENDA, +train_WT_idx000999,train,kcat,esmc,5,WT,999,1.1.1.184,Homo sapiens,menadione,CO[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,MKHLLTLALCFSSINAVAVTVPHKAVGTGIPEGSLQFLSLRASAPIGSAISRNNWAVTCDSAQSGNECNKAIDGNKDTFWHTFYGANGDPKPPHTYTIDMKTTQNVNGLSMLPRQDGNQNGWIGRHEVYLSSDGTNWGSPVASGSWFADSTTKYSNFETRPARYVRLVAITEANGQPWTSIAEINVFQASSYTAPQPGLGRWGPTIDLPIVPAAAAIEPTSGRVLMWSSYRNDAFGGSPGGITLTSSWDPSTGIVSDRTVTVTKHDMFCPGISMDGNGQIVVTGGNDAKKTSLYDSSSDSWIPGPDMQVARGYQSSATMSDGRVFTIGGSWSGGVFEKNGEVYSPSSKTWTSLPNAKVNPMLTADKQGLYRSDNHAWLFGWKKGSVFQAGPSTAMNWYYTSGSGDVKSAGKRQSNRGVAPDAMCGNAVMYDAVKGKILTFGGSPDYQDSDATTNAHIITLGEPGTSPNTVFASNGLYFARTFHTSVVLPDGSTFITGGQRRGIPFEDSTPVFTPEIYVPEQDTFYKQNPNSIVRVYHSISLLLPDGRVFNGGGGLCGDCTTNHFDAQIFTPNYLYNSNGNLATRPKITRTSTQSVKVGGRITISTDSSISKASLIRYGTATHTVNTDQRRIPLTLTNNGGNSYSFQVPSDSGVALPGYWMLFVMNSAGVPSVASTIRVTQ,995.0,2.9978230807457256,s^(-1),wildtype,BRENDA, +train_WT_idx001000,train,kcat,esmc,5,WT,1000,1.1.1.184,Homo sapiens,menadione,O=P(O)(O)OC[C@H](O)CO,KMASVTGKRWPIVGVRLVSEFPYIEAEVKYGIKEYACTAVDMTSRRTRLAFLNVQAAEEALPRIVELMGRELNWNDSKKEEELETARKFLYYEMGYKSRSEQLTDRSEISLLPSDIDRYKKRFHKFDADQKGLITIVDVQRVLESINVQMDENTLHEILNEVDLNKNGQVELNEFLQLMSAIQKGRVSGSRLAILMKTAEENLDRRVPIPVDRSCGGL,64.1,1.8068580295188175,s^(-1),wildtype,BRENDA, +train_WT_idx001002,train,kcat,esmc,5,WT,1002,1.1.1.184,Homo sapiens,menadione,O=C([O-])[C@@H](O)c1ccccc1,MSQNLFNVEDYRKLRQKRLPKMVYDYLEGGAEDEYGVKHNRDVFQQWRFKPKRLVDVSRRSLQAEVLGKRQSMPLLIGPTGLNGALWPKGDLALARAATKAGIPFVLSTASNMSIEDLARQCDGDLWFQLYVIHREIAQGMVLKALHTGYTTLVLTTDVAVNGYRERDLHNRFKIPMSYSAKVVLDGCLHPRWSLDFVRHGMPQLANFVSSQTSSLEMQAALMSRQMDASFNWEALRWLRDLWPHKLLVKGLLSAEDADRCIAEGADGVILSNHGGRQLDCAISPMEVLAQSVAKTGKPVLIDSGFRRGSDIVKALALGAEAVLLGRATLYGLAARGETGVDEVLTLLKADIDRTLAQIGCPDITSLSPDYLQNEGVTNTAPVDHLIGKGTHA,360.0,2.5563025007672873,s^(-1),wildtype,BRENDA, +train_WT_idx001003,train,kcat,esmc,5,WT,1003,1.1.1.184,Homo sapiens,menadione,O=O,MSQNLFNVEDYRKLRQKRLPKMVYDYLEGGAEDEYGVKHNRDVFQQWRFKPKRLVDVSRRSLQAEVLGKRQSMPLLIGPTGLNGALWPKGDLALARAATKAGIPFVLSTASNMSIEDLARQCDGDLWFQLYVIHREIAQGMVLKALHTGYTTLVLTTDVAVNGYRERDLHNRFKIPMSYSAKVVLDGCLHPRWSLDFVRHGMPQLANFVSSQTSSLEMQAALMSRQMDASFNWEALRWLRDLWPHKLLVKGLLSAEDADRCIAEGADGVILSNHGGRQLDCAISPMEVLAQSVAKTGKPVLIDSGFRRGSDIVKALALGAEAVLLGRATLYGLAARGETGVDEVLTLLKADIDRTLAQIGCPDITSLSPDYLQNEGVTNTAPVDHLIGKGTHA,1.2,0.07918124604762482,s^(-1),wildtype,BRENDA, +train_WT_idx001004,train,kcat,esmc,5,WT,1004,1.1.1.184,Homo sapiens,menadione,O=C([O-])C(O)c1ccccc1,MSQNLFNVEDYRKLRQKRLPKMVYDYLEGGAEDEYGVKHNRDVFQQWRFKPKRLVDVSRRSLQAEVLGKRQSMPLLIGPTGLNGALWPKGDLALARAATKAGIPFVLSTASNMSIEDLARQCDGDLWFQLYVIHREIAQGMVLKALHTGYTTLVLTTDVAVNGYRERDLHNRFKIPMSYSAKVVLDGCLHPRWSLDFVRHGMPQLANFVSSQTSSLEMQAALMSRQMDASFNWEALRWLRDLWPHKLLVKGLLSAEDADRCIAEGADGVILSNHGGRQLDCAISPMEVLAQSVAKTGKPVLIDSGFRRGSDIVKALALGAEAVLLGRATLYGLAARGETGVDEVLTLLKADIDRTLAQIGCPDITSLSPDYLQNEGVTNTAPVDHLIGKGTHA,350.0,2.5440680443502757,s^(-1),wildtype,BRENDA, +train_WT_idx001005,train,kcat,esmc,5,WT,1005,1.1.1.184,Homo sapiens,menadione,CC(C)CC(O)C(=O)O,MSQNLFNVEDYRKLRQKRLPKMVYDYLEGGAEDEYGVKHNRDVFQQWRFKPKRLVDVSRRSLQAEVLGKRQSMPLLIGPTGLNGALWPKGDLALARAATKAGIPFVLSTASNMSIEDLARQCDGDLWFQLYVIHREIAQGMVLKALHTGYTTLVLTTDVAVNGYRERDLHNRFKIPMSYSAKVVLDGCLHPRWSLDFVRHGMPQLANFVSSQTSSLEMQAALMSRQMDASFNWEALRWLRDLWPHKLLVKGLLSAEDADRCIAEGADGVILSNHGGRQLDCAISPMEVLAQSVAKTGKPVLIDSGFRRGSDIVKALALGAEAVLLGRATLYGLAARGETGVDEVLTLLKADIDRTLAQIGCPDITSLSPDYLQNEGVTNTAPVDHLIGKGTHA,0.8,-0.09691001300805639,s^(-1),wildtype,BRENDA, +train_WT_idx001007,train,kcat,esmc,5,WT,1007,1.1.1.184,Homo sapiens,4-benzoylpyridine,CCCCC(O)C(=O)[O-],MSQNLFNVEDYRKLRQKRLPKMVYDYLEGGAEDEYGVKHNRDVFQQWRFKPKRLVDVSRRSLQAEVLGKRQSMPLLIGPTGLNGALWPKGDLALARAATKAGIPFVLSTASNMSIEDLARQCDGDLWFQLYVIHREIAQGMVLKALHTGYTTLVLTTDVAVNGYRERDLHNRFKIPMSYSAKVVLDGCLHPRWSLDFVRHGMPQLANFVSSQTSSLEMQAALMSRQMDASFNWEALRWLRDLWPHKLLVKGLLSAEDADRCIAEGADGVILSNHGGRQLDCAISPMEVLAQSVAKTGKPVLIDSGFRRGSDIVKALALGAEAVLLGRATLYGLAARGETGVDEVLTLLKADIDRTLAQIGCPDITSLSPDYLQNEGVTNTAPVDHLIGKGTHA,0.34,-0.46852108295774486,s^(-1),wildtype,SABIO, +train_WT_idx001008,train,kcat,esmc,5,WT,1008,1.1.1.184,Homo sapiens,4-benzoylpyridine,COC(=O)[C@@H](O)c1ccccc1,MSQNLFNVEDYRKLRQKRLPKMVYDYLEGGAEDEYGVKHNRDVFQQWRFKPKRLVDVSRRSLQAEVLGKRQSMPLLIGPTGLNGALWPKGDLALARAATKAGIPFVLSTASNMSIEDLARQCDGDLWFQLYVIHREIAQGMVLKALHTGYTTLVLTTDVAVNGYRERDLHNRFKIPMSYSAKVVLDGCLHPRWSLDFVRHGMPQLANFVSSQTSSLEMQAALMSRQMDASFNWEALRWLRDLWPHKLLVKGLLSAEDADRCIAEGADGVILSNHGGRQLDCAISPMEVLAQSVAKTGKPVLIDSGFRRGSDIVKALALGAEAVLLGRATLYGLAARGETGVDEVLTLLKADIDRTLAQIGCPDITSLSPDYLQNEGVTNTAPVDHLIGKGTHA,151.0,2.1789769472931693,s^(-1),wildtype,SABIO, +train_WT_idx001009,train,kcat,esmc,5,WT,1009,1.1.1.184,Homo sapiens,4-benzoylpyridine,Oc1ccccc1O,MTDIIERITDGLAGAARDAAPAAADGELTPYAAPLTVPPVLRPDSTDVLRETEIALRPTWVRLHPQLPPTLMWGYGGSVPGPTVEVRRGQRVRIAWTNRIPKGSEYPVTAVEVPAANPNPSTEPGRGGVPPIADVAALPAWTVTHLHGAQTGGGNDGWADNAVGYGDAQLSEYPNDHQAVQWWYHDHAMNVTRWNVHTGLYGTYLVRDDEEDALQLPSGKREIPLLIADRNLDTDEDGALNGRLLHKTVIVQEKNPETGKPVSVPFAGPYTTVNGRIWPYAEVDAAWHRFRLVNASNARIYDLVLIDEDDNPVPGVLHQIGSDGGLLPRPVPVDFDEALPTLTVAPAERMDLLIDFRALAGRRLRLVNKGAGQAPGVPDPANNVRYPHVMEFRVGECGTDDPFELPEVLSGSFRRLTHDIEHGHRLIVLTPPATKGGGGHPEIWEMTEVEDAEQVELPADGVIQLMSSEGALKTYRRTSRTFNDGLGFTVAEGSYEQWSFLNLAVNPPVVHPMHIHLADFQILGRDTYDVSGFDVTAGGTRAPLAPDPATPVPLPPNERGYKDVFRALPGQMLRVMGRFDGAYGRFMYHCHLLEHEDMGMMRPFVVMPAEAMKFDHGAGHGGHGGHGGHGG,10.9,1.0374264979406236,s^(-1),wildtype,SABIO, +train_WT_idx001010,train,kcat,esmc,5,WT,1010,1.1.1.184,Homo sapiens,4-benzoylpyridine,Oc1ccc(O)cc1,MTDIIERITDGLAGAARDAAPAAADGELTPYAAPLTVPPVLRPDSTDVLRETEIALRPTWVRLHPQLPPTLMWGYGGSVPGPTVEVRRGQRVRIAWTNRIPKGSEYPVTAVEVPAANPNPSTEPGRGGVPPIADVAALPAWTVTHLHGAQTGGGNDGWADNAVGYGDAQLSEYPNDHQAVQWWYHDHAMNVTRWNVHTGLYGTYLVRDDEEDALQLPSGKREIPLLIADRNLDTDEDGALNGRLLHKTVIVQEKNPETGKPVSVPFAGPYTTVNGRIWPYAEVDAAWHRFRLVNASNARIYDLVLIDEDDNPVPGVLHQIGSDGGLLPRPVPVDFDEALPTLTVAPAERMDLLIDFRALAGRRLRLVNKGAGQAPGVPDPANNVRYPHVMEFRVGECGTDDPFELPEVLSGSFRRLTHDIEHGHRLIVLTPPATKGGGGHPEIWEMTEVEDAEQVELPADGVIQLMSSEGALKTYRRTSRTFNDGLGFTVAEGSYEQWSFLNLAVNPPVVHPMHIHLADFQILGRDTYDVSGFDVTAGGTRAPLAPDPATPVPLPPNERGYKDVFRALPGQMLRVMGRFDGAYGRFMYHCHLLEHEDMGMMRPFVVMPAEAMKFDHGAGHGGHGGHGGHGG,5.3,0.724275869600789,s^(-1),wildtype,SABIO, +train_WT_idx001012,train,kcat,esmc,5,WT,1012,1.1.1.184,Homo sapiens,4-benzoylpyridine,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MQTCKQWIMPIKGLTIGSLTLLLAACSNHQTDHASHDMMSMDSEWTPNYIKLADYSPPTAVPEGVGEGCEYKIIPPEFKNVATADVLESGNGELNFTMSVAYQQRDIAGCNTWLRNYAYAQGDDAPKAALVGPTLKLKPGDILRFRLENRMPDCDAAPNFLCSGLTHHNHADSSSTPLTDEEAAQMNTPHNFNVTNFHTHGLWVSPSKNSDNVLLELQPGYAFDYEIRIPEDHPQGTFWYHAHVHGSTALQVSSGMAGAIIIEGGDPAKDVGQQPQIKGKVDHTFVMQQVAYDCNGVIEYYDANDVPNNVDVCEIDGKPANIFGPGEWQKTERRTLVNGQVVPRITLKPGEIQRWRFIHAGVRESLKLVTVRNSSTINLLKGIIGESNAIGTLNQIAVDGLNTGQLDEWCSGQPQLNCDIEALQPGYRADYLYQAPTTPGTYWLIDDQASDAKSLQGVFEDKAALMQVVVEGELQTDALPTSSSLASYQAHPTPTATQIAEMDHDTDNTQDMMFYLGSRTSISSITDPMCLTTSDNDLNNGQPGSDLIFSINGLPFGQNPDRDLTLGQWQRWNLCTRGLAPMHPYHIHVNPFYAYRTGPDGEQQGVWRDTLAIEIGDKNAPSNTVAYSENRYPTTLPGIDDPLTVKQMYTGAFVLHCHILDHEDQGMMQKVVLKE,19.13,1.2817149700272958,s^(-1),wildtype,SABIO, +train_WT_idx001013,train,kcat,esmc,5,WT,1013,1.1.1.184,Homo sapiens,4-benzoylpyridine,NCCc1ccc(O)c(O)c1,MQTCKQWIMPIKGLTIGSLTLLLAACSNHQTDHASHDMMSMDSEWTPNYIKLADYSPPTAVPEGVGEGCEYKIIPPEFKNVATADVLESGNGELNFTMSVAYQQRDIAGCNTWLRNYAYAQGDDAPKAALVGPTLKLKPGDILRFRLENRMPDCDAAPNFLCSGLTHHNHADSSSTPLTDEEAAQMNTPHNFNVTNFHTHGLWVSPSKNSDNVLLELQPGYAFDYEIRIPEDHPQGTFWYHAHVHGSTALQVSSGMAGAIIIEGGDPAKDVGQQPQIKGKVDHTFVMQQVAYDCNGVIEYYDANDVPNNVDVCEIDGKPANIFGPGEWQKTERRTLVNGQVVPRITLKPGEIQRWRFIHAGVRESLKLVTVRNSSTINLLKGIIGESNAIGTLNQIAVDGLNTGQLDEWCSGQPQLNCDIEALQPGYRADYLYQAPTTPGTYWLIDDQASDAKSLQGVFEDKAALMQVVVEGELQTDALPTSSSLASYQAHPTPTATQIAEMDHDTDNTQDMMFYLGSRTSISSITDPMCLTTSDNDLNNGQPGSDLIFSINGLPFGQNPDRDLTLGQWQRWNLCTRGLAPMHPYHIHVNPFYAYRTGPDGEQQGVWRDTLAIEIGDKNAPSNTVAYSENRYPTTLPGIDDPLTVKQMYTGAFVLHCHILDHEDQGMMQKVVLKE,0.89,-0.05060999335508721,s^(-1),wildtype,BRENDA, +train_WT_idx001014,train,kcat,esmc,5,WT,1014,1.1.1.184,Homo sapiens,4-benzoylpyridine,Oc1ccccc1O,MQTCKQWIMPIKGLTIGSLTLLLAACSNHQTDHASHDMMSMDSEWTPNYIKLADYSPPTAVPEGVGEGCEYKIIPPEFKNVATADVLESGNGELNFTMSVAYQQRDIAGCNTWLRNYAYAQGDDAPKAALVGPTLKLKPGDILRFRLENRMPDCDAAPNFLCSGLTHHNHADSSSTPLTDEEAAQMNTPHNFNVTNFHTHGLWVSPSKNSDNVLLELQPGYAFDYEIRIPEDHPQGTFWYHAHVHGSTALQVSSGMAGAIIIEGGDPAKDVGQQPQIKGKVDHTFVMQQVAYDCNGVIEYYDANDVPNNVDVCEIDGKPANIFGPGEWQKTERRTLVNGQVVPRITLKPGEIQRWRFIHAGVRESLKLVTVRNSSTINLLKGIIGESNAIGTLNQIAVDGLNTGQLDEWCSGQPQLNCDIEALQPGYRADYLYQAPTTPGTYWLIDDQASDAKSLQGVFEDKAALMQVVVEGELQTDALPTSSSLASYQAHPTPTATQIAEMDHDTDNTQDMMFYLGSRTSISSITDPMCLTTSDNDLNNGQPGSDLIFSINGLPFGQNPDRDLTLGQWQRWNLCTRGLAPMHPYHIHVNPFYAYRTGPDGEQQGVWRDTLAIEIGDKNAPSNTVAYSENRYPTTLPGIDDPLTVKQMYTGAFVLHCHILDHEDQGMMQKVVLKE,4.2,0.6232492903979004,s^(-1),wildtype,BRENDA, +train_WT_idx001015,train,kcat,esmc,5,WT,1015,1.1.1.184,Homo sapiens,4-benzoylpyridine,COc1cccc(OC)c1O,MQTCKQWIMPIKGLTIGSLTLLLAACSNHQTDHASHDMMSMDSEWTPNYIKLADYSPPTAVPEGVGEGCEYKIIPPEFKNVATADVLESGNGELNFTMSVAYQQRDIAGCNTWLRNYAYAQGDDAPKAALVGPTLKLKPGDILRFRLENRMPDCDAAPNFLCSGLTHHNHADSSSTPLTDEEAAQMNTPHNFNVTNFHTHGLWVSPSKNSDNVLLELQPGYAFDYEIRIPEDHPQGTFWYHAHVHGSTALQVSSGMAGAIIIEGGDPAKDVGQQPQIKGKVDHTFVMQQVAYDCNGVIEYYDANDVPNNVDVCEIDGKPANIFGPGEWQKTERRTLVNGQVVPRITLKPGEIQRWRFIHAGVRESLKLVTVRNSSTINLLKGIIGESNAIGTLNQIAVDGLNTGQLDEWCSGQPQLNCDIEALQPGYRADYLYQAPTTPGTYWLIDDQASDAKSLQGVFEDKAALMQVVVEGELQTDALPTSSSLASYQAHPTPTATQIAEMDHDTDNTQDMMFYLGSRTSISSITDPMCLTTSDNDLNNGQPGSDLIFSINGLPFGQNPDRDLTLGQWQRWNLCTRGLAPMHPYHIHVNPFYAYRTGPDGEQQGVWRDTLAIEIGDKNAPSNTVAYSENRYPTTLPGIDDPLTVKQMYTGAFVLHCHILDHEDQGMMQKVVLKE,1.74,0.24054924828259971,s^(-1),wildtype,BRENDA, +train_WT_idx001016,train,kcat,esmc,5,WT,1016,1.1.1.184,Homo sapiens,2-nitrobenzaldehyde,Oc1ccccc1O,MATAPSPTTMGTYSSLISTNSFSTFLPNKSQLSLSGKSKHYVARRSSISCKATNNNNSNNQNEQQEESSRLLGKLDRRNILIGLGGLYGATTLDRKPFAFADPIAPPDLTTCKPAEITPGGSETVPCCPPVTTKIKTFKPDLSIPLRTSPAAHQVTDEYLAKFKKAQAAMRALPDDDPRSMVQQAKVHCAYCNGAYPQVGFTDNDIQVHFSWLFFPFHRMYLYFYERILGKLIDDPTFALPYWNWDSPVGFPIPDIYTDTSSPLYDQYRNADHQPPVLVDLSYGGKDDDVDEQTRIDENLAIMYRQMVSGAKTPDLFFGHAYRAGNLNTGKYPGTIENMPHNNIHIWVGDPSQTHQEDMGNFYSAGRDPLFYAHHANVDRMWNIWKTLGGKRKDITDTDWLDAEFLFYDENAELVRVKVRDSLEPEKQLRYNYEPVSLPWLFTKPTARKTKNKTKAKVAATQLTSKFPATLVEVTTVEVARPKPRKRSKKEKVDEEELLIIKDIEFEGTEAVKFDVFINDDAESLSRRDKSEFAGSFVHVPQGKTTKAKTKTNLKLGITDLLEDLGAEDDSSVLVTLVPRVSNSPITIGGFKIEYSS,210.0,2.322219294733919,s^(-1),wildtype,SABIO, +train_WT_idx001017,train,kcat,esmc,5,WT,1017,1.1.1.184,Homo sapiens,p-nitrobenzaldehyde,Oc1cccc(O)c1O,MATAPSPTTMGTYSSLISTNSFSTFLPNKSQLSLSGKSKHYVARRSSISCKATNNNNSNNQNEQQEESSRLLGKLDRRNILIGLGGLYGATTLDRKPFAFADPIAPPDLTTCKPAEITPGGSETVPCCPPVTTKIKTFKPDLSIPLRTSPAAHQVTDEYLAKFKKAQAAMRALPDDDPRSMVQQAKVHCAYCNGAYPQVGFTDNDIQVHFSWLFFPFHRMYLYFYERILGKLIDDPTFALPYWNWDSPVGFPIPDIYTDTSSPLYDQYRNADHQPPVLVDLSYGGKDDDVDEQTRIDENLAIMYRQMVSGAKTPDLFFGHAYRAGNLNTGKYPGTIENMPHNNIHIWVGDPSQTHQEDMGNFYSAGRDPLFYAHHANVDRMWNIWKTLGGKRKDITDTDWLDAEFLFYDENAELVRVKVRDSLEPEKQLRYNYEPVSLPWLFTKPTARKTKNKTKAKVAATQLTSKFPATLVEVTTVEVARPKPRKRSKKEKVDEEELLIIKDIEFEGTEAVKFDVFINDDAESLSRRDKSEFAGSFVHVPQGKTTKAKTKTNLKLGITDLLEDLGAEDDSSVLVTLVPRVSNSPITIGGFKIEYSS,590.0,2.7708520116421442,s^(-1),wildtype,SABIO, +train_WT_idx001018,train,kcat,esmc,5,WT,1018,1.1.1.184,Homo sapiens,p-nitrobenzaldehyde,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDPHK,51.82,1.714497408649806,s^(-1),wildtype,SABIO, +train_WT_idx001020,train,kcat,esmc,5,WT,1020,1.1.1.184,Homo sapiens,p-nitrobenzaldehyde,COc1cccc(OC)c1O,MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDPHK,36.0,1.5563025007672873,s^(-1),wildtype,SABIO, +train_WT_idx001021,train,kcat,esmc,5,WT,1021,1.1.1.184,Homo sapiens,p-nitrobenzaldehyde,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MQTCKQWIMPIKGLTIGSLTLLLAACSNHQTDHASHDMMSMDSEWTPNYIKLADYSPPTAVPEGVGEGCEYKIIPPEFKNVATADVLESGNGELNFTMSVAYQQRDIAGCNTWLRNYAYAQGDDAPKAALVGPTLKLKPGDILRFRLENRMPDCDAAPNFLCSGLTHHNHADSSSTPLTDEEAAQMNTPHNFNVTNFHTHGLWVSPSKNSDNVLLELQPGYAFDYEIRIPEDHPQGTFWYHAHVHGSTALQVSSGMAGAIIIEGGDPAKDVGQQPQIKGKVDHTFVMQQVAYDCNGVIEYYDANDVPNNVDVCEIDGKPANIFGPGEWQKTERRTLVNGQVVPRITLKPGEIQRWRFIHAGVRESLKLVTVRNSSTINLLKGIIGESNAIGTLNQIAVDGLNTGQLDEWCSGQPQLNCDIEALQPGYRADYLYQAPTTPGTYWLIDDQASDAKSLQGVFEDKAALMQVVVEGELQTDALPTSSSLASYQAHPTPTATQIAEMDHDTDNTQDMMFYLGSRTSISSITDPMCLTTSDNDLNNGQPGSDLIFSINGLPFGQNPDRDLTLGQWQRWNLCTRGLAPMHPYHIHVNPFYAYRTGPDGEQQGVWRDTLAIEIGDKNAPSNTVAYSENRYPTTLPGIDDPLTVKQMYTGAFVLHCHILDHEDQGMMQKVVLKE,3.25,0.5118833609788744,s^(-1),wildtype,SABIO, +train_WT_idx001022,train,kcat,esmc,5,WT,1022,1.1.1.184,Homo sapiens,p-nitrobenzaldehyde,COc1cccc(OC)c1O,MFVSPKIALFGVASVLSAAHVLSAVAQEARTVSNPPTYILEPITKSRAKLETFAQNRATFPGEVLLDMNVTYLDRQVYNPATARYDRVRLRGYQDARQARPSGADTPLVGPTIDVRPGETVRITLNNMLPQDSTCGIGGGSANTPHCFNGTNLHSHGLWVNPSGNGDNVLVSIRPGVEFQYEYNIPADHPAGTFWYHPHLHGSTALQVSSGMSGALIIRGDRMPTPTETGDLDRLLKQPDGSDIPERVLVLQQIQYACTDSDGGITYDCKPGQVGGIESYDQFGPGSWPASGRFTSINGQVLGQLAPAVAGSIERWRMIHAGVRDTINFEIRRKTGTAALRTLTAADTHRWIDQNCGKDAIPYGVVAQDGLTMAQVQMRQQAVLQPGYRVDALVVLPQAGDYCLVDAAAPAAASVNQIAPSRRLLGIVTAVEGNAVNGEIGTYLQDWLISAAERTMAQDVAGKVIDDLKGEMRLSSFIPHPDIAPGEVTGEQQLVFNIDVKQPGGTFFEIDGKPYDTSRIDRTLPLGGVDEWTLRSDFVSHPFHIHVNPFQIIKIVDAAGNDVSALGANDDGDPQYAGLKNVWKDTLWIKNPGTDPSTSYTITVRTRYQRYIGEFVLHCHILDHEDQGMMQNVRITLPDGHGGTVTGHH,48.7,1.6875289612146345,s^(-1),wildtype,SABIO, +train_WT_idx001023,train,kcat,esmc,5,WT,1023,1.1.1.184,Homo sapiens,prostaglandin e2,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MFVSPKIALFGVASVLSAAHVLSAVAQEARTVSNPPTYILEPITKSRAKLETFAQNRATFPGEVLLDMNVTYLDRQVYNPATARYDRVRLRGYQDARQARPSGADTPLVGPTIDVRPGETVRITLNNMLPQDSTCGIGGGSANTPHCFNGTNLHSHGLWVNPSGNGDNVLVSIRPGVEFQYEYNIPADHPAGTFWYHPHLHGSTALQVSSGMSGALIIRGDRMPTPTETGDLDRLLKQPDGSDIPERVLVLQQIQYACTDSDGGITYDCKPGQVGGIESYDQFGPGSWPASGRFTSINGQVLGQLAPAVAGSIERWRMIHAGVRDTINFEIRRKTGTAALRTLTAADTHRWIDQNCGKDAIPYGVVAQDGLTMAQVQMRQQAVLQPGYRVDALVVLPQAGDYCLVDAAAPAAASVNQIAPSRRLLGIVTAVEGNAVNGEIGTYLQDWLISAAERTMAQDVAGKVIDDLKGEMRLSSFIPHPDIAPGEVTGEQQLVFNIDVKQPGGTFFEIDGKPYDTSRIDRTLPLGGVDEWTLRSDFVSHPFHIHVNPFQIIKIVDAAGNDVSALGANDDGDPQYAGLKNVWKDTLWIKNPGTDPSTSYTITVRTRYQRYIGEFVLHCHILDHEDQGMMQNVRITLPDGHGGTVTGHH,3.46,0.5390760987927766,s^(-1),wildtype,SABIO, +train_WT_idx001025,train,kcat,esmc,5,WT,1025,1.1.1.184,Homo sapiens,menadione,COc1cccc(OC)c1O,MKGKLKLFLAVGAISVIVAGCANANSQNGMKGTDQPKMNMGDSQQNTSQNKEQSGDMKLTQATPVADGKEFTITAQASNLKVSDDVTLPVWTFNNSVPGPQIRVKVGDTVKVKLKNELEEPVSIHWHGYPVPNNMDGIPGVTQDAVAAGKEFTYEFKATVPGTYWYHSHQDSVNQLDKGLYGTLIVEDPSESYDRDYTIVLDEWMSSGEMDMSNNEDMEGMDHSQMDMGDTSNNEDMQGMDHSQMDMGNTSNNEDMEGMDHSQMDMGDTSNMTEMAGHDMSMYDVYTMNGKTGDAIDKLTVKKGDKVRIRLVNAGYITHTIHLHGHEFKVIASDGQPVNSPAVITDQGIAIAPGERYDLEFTANNPGSWLLEEHGKEDRVKNMRAVIEYEGVPDRPDASNANEELPTFDLTKYGQQARTNFSLDQKFDQDVKLDLNTEMKAGEMVYTINGKLFPDTDPIKVDKGDKVKVTFVNNSKTDDHPMHLHGHFFQVLSKNGKPLEGTPVIKDTLNVKPGEEYVVAFEADNPGDWMFHCHDLHHASAGMVTDVMYNGYNSNYTPDPTVGNKPE,1105.0,3.0433622780211294,s^(-1),wildtype,SABIO,V244M +train_WT_idx001026,train,kcat,esmc,5,WT,1026,1.1.1.184,Homo sapiens,menadione,Oc1ccccc1O,MKGKLKLFLAVGAISVIVAGCANANSQNGMKGTDQPKMNMGDSQQNTSQNKEQSGDMKLTQATPVADGKEFTITAQASNLKVSDDVTLPVWTFNNSVPGPQIRVKVGDTVKVKLKNELEEPVSIHWHGYPVPNNMDGIPGVTQDAVAAGKEFTYEFKATVPGTYWYHSHQDSVNQLDKGLYGTLIVEDPSESYDRDYTIVLDEWMSSGEMDMSNNEDMEGMDHSQMDMGDTSNNEDMQGMDHSQMDMGNTSNNEDMEGMDHSQMDMGDTSNMTEMAGHDMSMYDVYTMNGKTGDAIDKLTVKKGDKVRIRLVNAGYITHTIHLHGHEFKVIASDGQPVNSPAVITDQGIAIAPGERYDLEFTANNPGSWLLEEHGKEDRVKNMRAVIEYEGVPDRPDASNANEELPTFDLTKYGQQARTNFSLDQKFDQDVKLDLNTEMKAGEMVYTINGKLFPDTDPIKVDKGDKVKVTFVNNSKTDDHPMHLHGHFFQVLSKNGKPLEGTPVIKDTLNVKPGEEYVVAFEADNPGDWMFHCHDLHHASAGMVTDVMYNGYNSNYTPDPTVGNKPE,8805.0,3.944729360303296,s^(-1),wildtype,SABIO,V244M +train_WT_idx001027,train,kcat,esmc,5,WT,1027,1.1.1.184,Homo sapiens,menadione,COc1cccc(OC)c1O,MNRREFLLTAGAVATGAGRSLVVPARLEAAAKADHTIRIAPVSFEIAPGKTIQTTGYNGKVPGPLLRMKEGKPVTVDVFNDTSSPEFLHWHGMYLSTKADGAEEEGSPVIPPHGHLRVSFTPKPAGTRWYHTHSMAMDDVTKGAYSGQFGFLYVEPKTDPGHYDQEIFLASRHWEPKIIHRGEPNNDWNLDYASATLGERSLGHGEPIRVKKGQRVLFRLLNANATRDVNLALAGHQFKVVALDGNPVPNPANVDILQLVVAERVDAVVEMNNPGVWILGSPRDDERARGLGIVVEYENEKGEPQWKTLPNTPFDYTLFGNPPAANPQPVEGSFDLSFHMLPDEGHAFNKWVVNDKVWPNTDPLMVKAGKRYRLVMHSGHEDSHPVHLHRHSFEIVKVGDKRTSGIFKDVVRVQRDNSTEVEFVADNPGNSLLHCHMQQHMDYGFKTLVKYS,6.7,0.8260748027008264,s^(-1),wildtype,SABIO,V244M +train_WT_idx001028,train,kcat,esmc,5,WT,1028,1.1.1.184,Homo sapiens,menadione,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MALEKFADELPIIETLQPQKKSDGSTYYEVTMKECFHKLHRDLPPTRLWGYNGLFPGPTIDVNQDENVYIKWMNDLPDKHFLPVDHTIHHSESGHQEPDVKTVVHLHGGATPPDSDGYPEAWFTKDFKETGPYFEKEVYHYPNKQRGALLWYHDHAMAITRLNVYAGLAGMYIIRERKEKQLKLPSGEYDVPLMILDRTLNDDGSLSYPSGPANPSETLPDPSIVPFFCGNTILVNGKAWPYMEVEPRTYRFRILNASNTRTFSLSLNNGGKFIQIGSDGGLLPRSVKTQSISLAPAERYDVLIDFSAFDGEHIILTNGTGCGGDADPDTDANVMQFRVTKPLKGADTSRKPKYLSTMPNVTSKRIHNIRTLKLTNTQDKYGRPVLTLNNKRWHDPVTEAPKLGTTEIWSIINPMGGTHPIHLHLVSFQILDRRPFDLERYNKFGDIVYTGPAVPPPPSEKGWKDTVQAHSGEVIRIAATFAPYSGRYVWHCHILEHEDYDMMRPMDVTDKQ,72.6,1.8609366207000937,s^(-1),wildtype,SABIO, +train_WT_idx001029,train,kcat,esmc,5,WT,1029,1.1.1.184,Homo sapiens,menadione,COc1cccc(OC)c1O,MALEKFADELPIIETLQPQKKSDGSTYYEVTMKECFHKLHRDLPPTRLWGYNGLFPGPTIDVNQDENVYIKWMNDLPDKHFLPVDHTIHHSESGHQEPDVKTVVHLHGGATPPDSDGYPEAWFTKDFKETGPYFEKEVYHYPNKQRGALLWYHDHAMAITRLNVYAGLAGMYIIRERKEKQLKLPSGEYDVPLMILDRTLNDDGSLSYPSGPANPSETLPDPSIVPFFCGNTILVNGKAWPYMEVEPRTYRFRILNASNTRTFSLSLNNGGKFIQIGSDGGLLPRSVKTQSISLAPAERYDVLIDFSAFDGEHIILTNGTGCGGDADPDTDANVMQFRVTKPLKGADTSRKPKYLSTMPNVTSKRIHNIRTLKLTNTQDKYGRPVLTLNNKRWHDPVTEAPKLGTTEIWSIINPMGGTHPIHLHLVSFQILDRRPFDLERYNKFGDIVYTGPAVPPPPSEKGWKDTVQAHSGEVIRIAATFAPYSGRYVWHCHILEHEDYDMMRPMDVTDKQ,45.4,1.657055852857104,s^(-1),wildtype,SABIO, +train_WT_idx001030,train,kcat,esmc,5,WT,1030,1.1.1.184,Homo sapiens,menadione,COc1ccccc1O,MALEKFADELPIIETLQPQKKSDGSTYYEVTMKECFHKLHRDLPPTRLWGYNGLFPGPTIDVNQDENVYIKWMNDLPDKHFLPVDHTIHHSESGHQEPDVKTVVHLHGGATPPDSDGYPEAWFTKDFKETGPYFEKEVYHYPNKQRGALLWYHDHAMAITRLNVYAGLAGMYIIRERKEKQLKLPSGEYDVPLMILDRTLNDDGSLSYPSGPANPSETLPDPSIVPFFCGNTILVNGKAWPYMEVEPRTYRFRILNASNTRTFSLSLNNGGKFIQIGSDGGLLPRSVKTQSISLAPAERYDVLIDFSAFDGEHIILTNGTGCGGDADPDTDANVMQFRVTKPLKGADTSRKPKYLSTMPNVTSKRIHNIRTLKLTNTQDKYGRPVLTLNNKRWHDPVTEAPKLGTTEIWSIINPMGGTHPIHLHLVSFQILDRRPFDLERYNKFGDIVYTGPAVPPPPSEKGWKDTVQAHSGEVIRIAATFAPYSGRYVWHCHILEHEDYDMMRPMDVTDKQ,29.0,1.462397997898956,s^(-1),wildtype,SABIO, +train_WT_idx001031,train,kcat,esmc,5,WT,1031,1.1.1.184,Homo sapiens,menadione,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MLARRSFLQAAAGSLVLGLARAQGPSFPEPKVVRSQGGLLSLKLSATPTPLALAGQRATLLTYGGSFPGPTLRVRPRDTVRLTLENRLPEPTNLHWHGLPISPKVDDPFLEIPPGESWTYEFTVPKELAGTFWYHPHLHGRVAPQLFAGLLGALVVESSLDAIPELREAEEHLLVLKDLALQGGRPAPHTPMDWMNGKEGDLVLVNGALRPTLVAQKATLRLRLLNASNARYYRLALQDHPLYLIAADGGFLEEPLEVSELLLAPGERAEVLVRLRKEGRFLLQALPYDRGAMGMMDMGGMAHAMPQGPSRPETLLYLIAPKNPKPLPLPKALSPFPTLPAPVVTRRLVLTEDMMAARFFINGQVFDHRRVDLKGQAQTVEVWEVENQGDMDHPFHLHVHPFQVLSVGGRPFPYRAWKDVVNLKAGEVARLLVPLREKGRTVFHCHIVEHEDRGMMGVLEVG,13.965,1.1450409400370238,s^(-1),wildtype,SABIO, +train_WT_idx001033,train,kcat,esmc,5,WT,1033,1.1.1.184,Homo sapiens,menadione,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MDRRGFNRRVLLGGAAAATSLSIAPEVAGAAPAAKGITARTAPAGGEVRHLKMYAEKLADGQMGYGFEKGKASVPGPLIEVNEGDTLHIEFTNTMDVRASLHVHGLDYEISSDGTAMNKSDVEPGGTRTYTWRTHKPGRRDDGTWRPGSAGYWHYHDHVVGTEHGTGGIRNGLYGPVIVRRKGDVLPDATHTIVFNDMTINNRKPHTGPDFEATVGDRVEIVMITHGEYYHTFHMHGHRWADNRTGILTGPDDPSRVIDNKITGPADSFGFQIIAGEGVGAGAWMYHCHVQSHSDMGMVGLFLVKKPDGTIPGYEPHEHGGATAKSGESGEPTGGAAAHEHEH,25.36,1.404149249209695,s^(-1),wildtype,SABIO, +train_WT_idx001034,train,kcat,esmc,5,WT,1034,1.1.1.184,Homo sapiens,menadione,COc1cccc(OC)c1O,MDRRGFNRRVLLGGAAAATSLSIAPEVAGAAPAAKGITARTAPAGGEVRHLKMYAEKLADGQMGYGFEKGKASVPGPLIEVNEGDTLHIEFTNTMDVRASLHVHGLDYEISSDGTAMNKSDVEPGGTRTYTWRTHKPGRRDDGTWRPGSAGYWHYHDHVVGTEHGTGGIRNGLYGPVIVRRKGDVLPDATHTIVFNDMTINNRKPHTGPDFEATVGDRVEIVMITHGEYYHTFHMHGHRWADNRTGILTGPDDPSRVIDNKITGPADSFGFQIIAGEGVGAGAWMYHCHVQSHSDMGMVGLFLVKKPDGTIPGYEPHEHGGATAKSGESGEPTGGAAAHEHEH,6.1085,0.7859345782130699,s^(-1),wildtype,SABIO, +train_WT_idx001035,train,kcat,esmc,5,WT,1035,1.1.1.184,Homo sapiens,menadione,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEESEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGEFIQVGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPEYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTGAPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEEGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDRHK,35.0,1.5440680443502757,s^(-1),wildtype,SABIO, +train_WT_idx001036,train,kcat,esmc,5,WT,1036,1.1.1.184,Homo sapiens,menadione,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEESEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGEFIQVGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPEYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTGAPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEEGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDRHK,135.0,2.130333768495006,s^(-1),wildtype,BRENDA, +train_WT_idx001037,train,kcat,esmc,5,WT,1037,1.1.1.184,Homo sapiens,menadione,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MNLEKFVDELPIPEVAEPVKKNPRQTYYEIAMEEVFLKVHSDLPPTKLWTYNGGLPGPTIKANRNEKVKVKWMNKLPLKHFLPVDHTIHAGHHDEPEVKTVVHLHGGVTPASSDGYPEAWFSRDFEATGPFFEREVYEYPNHQQACTLWYHDHAMALTRLNVYAGLAGFYLISDAFEKSLELPKDEYDIPLMIMDRTFQEDGALFYPSRPNNTPEDSDLPDPSIVPFFCGETILVNGKVWPYLEVEPRKYRFRILNASNTRTYELHLDNDATILQIGSDGGFLPRPVHHQSFSIAPAERFDVIIDFSAYENQTIVLKNKAGCGQEVNPETDANIMQFKVTRPLKGRAAKTLRPIFKPLPPLRPSRADNERTLTLTGTQDKYGRPILLLDNQFWNDPVTENPRLGSVEVWNIVNPTRGTHPIHLHLVQFRVIDRRPFDTDIYQSTGEIVYTGPNEAPPLHEQGYKDTIQAHAGEVIRIIARFVPYSGRYVWHCHILEHEDYDMMRPMDIIQ,40.185,1.6040639726638901,s^(-1),wildtype,BRENDA, +train_WT_idx001038,train,kcat,esmc,5,WT,1038,1.1.1.184,Homo sapiens,menadione,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MKLEKFVDRLPIPQVLQPQSKSKEMSYYEVTMKEFQQQLHRDLPPTRLFGYNGVYPGPTFEVQKHEKVAVKWLTKLPDRHFLPVDHTLHDYGHHEHEVKTVVHLHGGCTPADSDGYPEAWYTKDFHAKGRFFEREVYEYPNEQDATALWYHDHAMAIPRLNVYAGLVGLYFIRDREERSLNLPKGEYEIPLLIQDKSFHEDGSLFYPRQPDNPSPDLPDLSIVPAFCGDSILVNGTVWPFAELEPRKYRFRILNASNTRIFELYFDHDITCHQIGTDGGLLQHPVKVNELVIAPAERCDLIVDFSRAEGKNVTLKNRIGCGGQDADPDTDADIMQFRISKPLKQKDTSSLPRILRKRPFYRRHKINALRNLSLGAAVDYYGRPVLLLNNTKWHEPVTETPALGSTEIWSIINAGRAIHPIHLHLVQFMILDHRPFDIERYKENGELGFTGPAVPPAPNEKGLKDTVKVPPGSVTRIIATFAPYSGRYVWHCHIFEHEDYDMMRPLEVTDVRHQ,100.0,2.0,s^(-1),wildtype,BRENDA, +train_WT_idx001039,train,kcat,esmc,5,WT,1039,1.1.1.184,Homo sapiens,menadione,[Cu+2],MTFTRRQVLGGIAGLAVLGLGAGGARLWLARPEVAAEHDYELIAAPLDLELVSGHKTPGLGYGGQAPGVEIRARQGDWLRVRFTNKLDEPTTIHWHGIRLPIEMDGVPYISQPPVQPGESFVYQFKTPDAGSYWYHPHLMSSEQLGRGLVGPLIIDEREPSEFTREKILCLKTWHVDEEGNFTPFSVPREAAREGTRGRLSTINGERTPVIELPAGEIVRVRILNVDNTVTYRLNLPGAEAKIYAIDGHPVEPRDFGKGPNDQYWIGPGMRLELGIRGPAEGAELSLRNGPVRLATIRGVANTKAPTAQWPAPLPHNPVAEPDLKNAETINFKFEWVGAISDYSKGQSVPSLWQINGVAWQGGEGHKHNAPPLAKLKEGNSYIFVLRNMTQYQHPIHLHGMAFKVLDSDRRDIIPYFTDTYLLGKNETARVALVADNPGLWMFHCHVIDHMETGLMGTIAVGEAWCG,0.056,-1.2518119729937995,s^(-1),wildtype,BRENDA, +train_WT_idx001040,train,kcat,esmc,5,WT,1040,1.1.1.184,Mus musculus,nadh,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MTFTRRQVLGGIAGLAVLGLGAGGARLWLARPEVAAEHDYELIAAPLDLELVSGHKTPGLGYGGQAPGVEIRARQGDWLRVRFTNKLDEPTTIHWHGIRLPIEMDGVPYISQPPVQPGESFVYQFKTPDAGSYWYHPHLMSSEQLGRGLVGPLIIDEREPSEFTREKILCLKTWHVDEEGNFTPFSVPREAAREGTRGRLSTINGERTPVIELPAGEIVRVRILNVDNTVTYRLNLPGAEAKIYAIDGHPVEPRDFGKGPNDQYWIGPGMRLELGIRGPAEGAELSLRNGPVRLATIRGVANTKAPTAQWPAPLPHNPVAEPDLKNAETINFKFEWVGAISDYSKGQSVPSLWQINGVAWQGGEGHKHNAPPLAKLKEGNSYIFVLRNMTQYQHPIHLHGMAFKVLDSDRRDIIPYFTDTYLLGKNETARVALVADNPGLWMFHCHVIDHMETGLMGTIAVGEAWCG,0.031,-1.5086383061657274,s^(-1),wildtype,SABIO, +train_WT_idx001041,train,kcat,esmc,5,WT,1041,1.1.1.184,Mus musculus,nadp+,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MTFTRRQVLGGIAGLAVLGLGAGGARLWLARPEVAAEHDYELIAAPLDLELVSGHKTPGLGYGGQAPGVEIRARQGDWLRVRFTNKLDEPTTIHWHGIRLPIEMDGVPYISQPPVQPGESFVYQFKTPDAGSYWYHPHLMSSEQLGRGLVGPLIIDEREPSEFTREKILCLKTWHVDEEGNFTPFSVPREAAREGTRGRLSTINGERTPVIELPAGEIVRVRILNVDNTVTYRLNLPGAEAKIYAIDGHPVEPRDFGKGPNDQYWIGPGMRLELGIRGPAEGAELSLRNGPVRLATIRGVANTKAPTAQWPAPLPHNPVAEPDLKNAETINFKFEWVGAISDYSKGQSVPSLWQINGVAWQGGEGHKHNAPPLAKLKEGNSYIFVLRNMTQYQHPIHLHGMAFKVLDSDRRDIIPYFTDTYLLGKNETARVALVADNPGLWMFHCHVIDHMETGLMGTIAVGEAWCG,0.393,-0.4056074496245733,s^(-1),wildtype,SABIO, +train_WT_idx001042,train,kcat,esmc,5,WT,1042,1.1.1.184,Mus musculus,nadp+,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MNLEKFVDELPIPEVAEPVKKNPRQTYYEIAMEEVFLKVHRDLPPTKLWTYNGSLPGPTIHANRNEKVKVKWMNKLPLKHFLPVDHTIHEGHHDEPEVKTVVHLHGGVTPASSDGYPEAWFSRDFEATGPFFEREVYEYPNHQQACTLWYHDHAMALTRLNVYAGLAGFYLISDAFEKSLELPKDDYDIPLMIMDRTFQEDGSLFYPSRPNDTPEDSDIPDPSIVPFFCGETILVNGKVWPYLEVEPRKYRFRILNASNTRTYELHLDNDATIMQIGSDGGFLPRPVRHQSFSIAPAERFDVIIDFSAYENKTITLKNTAGCGQDVNPETDANIMQFKVTRPLKGRVPKTLRPIFKPLPPLRPSRADRERTLTLTGTQDKYGRPILLLDNHFWNDPVTENPRLGSLEVWSIVNPTRGTHPIHLHLVQFRVIDRRPFDTEVYQSTGEIVYTGPNEAPPLHEQGYKDTIQAHAGEVIRIVARFVPYTGRYVWHCHILEHEDYDMMRPMDIIQ,377.0,2.576341350205793,s^(-1),wildtype,SABIO, +train_WT_idx001043,train,kcat,esmc,5,WT,1043,1.1.1.184,Mus musculus,nad+,COc1ccccc1O,MNLEKFVDELPIPEVAEPVKKNPRQTYYEIAMEEVFLKVHRDLPPTKLWTYNGSLPGPTIHANRNEKVKVKWMNKLPLKHFLPVDHTIHEGHHDEPEVKTVVHLHGGVTPASSDGYPEAWFSRDFEATGPFFEREVYEYPNHQQACTLWYHDHAMALTRLNVYAGLAGFYLISDAFEKSLELPKDDYDIPLMIMDRTFQEDGSLFYPSRPNDTPEDSDIPDPSIVPFFCGETILVNGKVWPYLEVEPRKYRFRILNASNTRTYELHLDNDATIMQIGSDGGFLPRPVRHQSFSIAPAERFDVIIDFSAYENKTITLKNTAGCGQDVNPETDANIMQFKVTRPLKGRVPKTLRPIFKPLPPLRPSRADRERTLTLTGTQDKYGRPILLLDNHFWNDPVTENPRLGSLEVWSIVNPTRGTHPIHLHLVQFRVIDRRPFDTEVYQSTGEIVYTGPNEAPPLHEQGYKDTIQAHAGEVIRIVARFVPYTGRYVWHCHILEHEDYDMMRPMDIIQ,40.0,1.6020599913279625,s^(-1),wildtype,SABIO, +train_WT_idx001045,train,kcat,esmc,5,WT,1045,1.1.1.184,Homo sapiens,menadiol,COc1ccccc1O,MTLLRTPLPVPHGFTTREGGVSEGPFRSLNLSAATGDDPERVAENQRRVLAAFGHPPVAGLRQVHGTEVHPVEGPGLWEGDGLLTRTPGLLLRVGVADCYPLLLYHPKGAVGALHAGWRGVVGGILPKALERLEAVYRLDPTEVHLAIGPGIGGACYQVGEEVVARFAEAGLFTFREDPAAPGKYLLDLEKALLLQARRAGLREERIYRVGLCTHCAPNLFSHRRDRGRTGRMWGLVMLPPR,3.75,0.5740312677277188,s^(-1),wildtype,SABIO, 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sapiens,menadiol,COc1cccc(OC)c1O,MGALDRRGFNRRVLLGGAAVATSLSLAPEARSDAGPAQAAPGGEVRRIKLYAERLADGQMGYGLEKGRATIPGPLIELNEGDTLHIEFENTMDVRASLHVHGLDYEVSSDGTTLNKSDVEPGGTRTYTWRTHAPGRRSDGTWRAGSAGYWHYHDHVVGTEHGTGGIRKGLYGPVIVRRKGDVLPDATHTIVFNDMLINNRPAHSGPNFEATVGDRVEFVMITHGEYYHTFHMHGHRWADNRTGMLTGPDDPSQVVDNKIVGPADSFGFQVIAGEGVGAGAWMYHCHVQSHSDMGMVGLFLVKKTDGTIPGYEPHEHSGQRAEHHH,0.3216667,-0.49259389637126266,s^(-1),wildtype,SABIO, +train_WT_idx001050,train,kcat,esmc,5,WT,1050,1.1.1.184,Homo sapiens,daunorubicin,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MGALDRRGFNRRVLLGGAAVATSLSLAPEARSDAGPAQAAPGGEVRRIKLYAERLADGQMGYGLEKGRATIPGPLIELNEGDTLHIEFENTMDVRASLHVHGLDYEVSSDGTTLNKSDVEPGGTRTYTWRTHAPGRRSDGTWRAGSAGYWHYHDHVVGTEHGTGGIRKGLYGPVIVRRKGDVLPDATHTIVFNDMLINNRPAHSGPNFEATVGDRVEFVMITHGEYYHTFHMHGHRWADNRTGMLTGPDDPSQVVDNKIVGPADSFGFQVIAGEGVGAGAWMYHCHVQSHSDMGMVGLFLVKKTDGTIPGYEPHEHSGQRAEHHH,7.383333,0.8682524562324512,s^(-1),wildtype,SABIO, +train_WT_idx001051,train,kcat,esmc,5,WT,1051,1.1.1.184,Homo sapiens,daunorubicin,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MKLEKFVDRLPIPQVLQPQSKSKEMTYYEVTMKEFQQQLHRDLPPTRLFGYNGVYPGPTFEVQKHEKVAVKWLNKLPDRHFLPVDHTLHDDGHHEHEVKTVVHLHGGCTPADSDGYPEAWYTKDFHAKGPFFEREVYEYPNEQDATALWYHDHAMAITRLNVYAGLVGLYFIRDREERSLNLPKGEYEIPLLIQDKSFHEDGSLFYPRQPDNPSPDLPDPSIVPAFCGDTILVNGKVWPFAELEPRKYRFRILNASNTRIFELYFDHDITCHQIGTDGGLLQHPVKVNELVIAPAERCDIIVDFSRAEGKTVTLKNRIGCGGQDADPDTDADIMQFRISKPLKQKDTSSLPRILRKRPFYRRHKINALRNLSLGAAVDQYGRPVLLLNNTKWHEPVTETPALGSTEIWSIINAGRAIHPIHLHLVQFMILDHRPFDIERYQENGELVFTGPAVPPAPNEKGLKDTVKVPPGSVTRIIATFAPYSGRYVWHCHILEHEDYDMMRPLEVTDVRHQ,5.6,0.7481880270062004,s^(-1),wildtype,SABIO, +train_WT_idx001053,train,kcat,esmc,5,WT,1053,1.1.1.184,Homo sapiens,daunorubicin,COc1cccc(OC)c1O,MTDIIERLTDSDGKPEEEQLGTGELTPYTAPLPVPPVLRPASDDVLHETEIALRPAWVRLHPQLPPTLMWGYDGQVPGPTIEVRRGQRVRIAWTNRIPKDSEYPVTSVEVPLRTDGRPQSTTEPGREGVEPNKDVAALPAWSVTHLHGAQTGGGNDGWADNAVGFGDAQLSEYPNDHQAVQWWYHDHAMNITRWNVMTGLYGTYLVRDDEEDALHLPCGEREIPLLLADRNLDTDEDGRLNGRLLHKTLIVQQQNPETGKPVSIPFSGPYNTVNGRIWPYADVDDAWYRFRLVNASNARIYDLVLVDEDDNPVPGIVHQIGSDGGLLPRPVPVDFDGALPTLTAAPAERFDLLVDFRGLAGRRLRLVNKGRNQPPGVSDPAGDVRYPAVMEFRVRESCETDTFELPEVLSGSFRRLTHDIEHGHRLIVLTPPATKGGGGHPEIWEMTEVQNPGDIQVPTEGVIQVTGADGKTKTYRRTARTFNDGLGFTIAEGSHEQWSFLNLAPIVHPMHIHLADFQLLGRDAYDVSGFDPAIGGTRSPIRHDAGTTIPLAPNELGHKDVFRVPGNQILRVMGKFDGAYGRFMYHCHLLEHEDMGMMRPFVVMPPEALKFDHGAGHGGHDGHGAGHTG,0.955,-0.019996628416253676,s^(-1),wildtype,SABIO, +train_WT_idx001054,train,kcat,esmc,5,WT,1054,1.1.1.184,Homo sapiens,daunorubicin,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MNLEKFVDELPIPEVAEPVKKNPRQTYYEIAMEEVFLKVHRGLPPTKLWTYNGSLPGPTIKANRNEKVKVKWMNKLPLKHFLPVDHTIHAGHHDEPEVKTVVHLHGGVTPASSDGYPEAWFSRDFEATGPFFEREVYEYPNHQQACTLWYHDHAMALTRLNVYAGLAGFYLISDAFEKSLELPKDEYDIPLMIMDRTFQEDGALFYPSRPNNTPEESDLPDPSIVPFFCGETILVNGKVWPYLEVEPRKYRFRILNASNTRTYELHLDNDATILQIGSDGGFLPRPVQHQSFSIAPAERFDVIIDFSAYENKTIVLKNTAGCGQEVNPETDANIMQFKVTRPLKGRAAKTLRPIFKPLPPLRPSRADNERTLTLTGTQDKYGRPILLLDNRFWNDPVTENPRLGSVEVWNIVNPTRGTHPIHLHLVQFRVIDRRPFDTDIYQSTGEIVYTGPNEAPPLHEQGYKDTIQAHAGEVIRIIARFVPYSGRYVWHCHILEHEDYDMMRPMDII,0.16,-0.7958800173440752,s^(-1),wildtype,SABIO, +train_WT_idx001055,train,kcat,esmc,5,WT,1055,1.1.1.184,Homo sapiens,daunorubicin,COc1cccc(OC)c1O,MNRISRRTILFGLAAAPLGLAVGCGPDPAAKSATLAEAGTSRPLPIPPLAESTVDDAGVRHFTLRAGAGTTEIVAGKLTDTWGFNGSILGPTVRAERGESVAFTIDNTLAEPTTVHWHGMHLPARYDGGPHQTIEAGGRWEPAWTIGQPASTLWYHPHPHGSTERHVQRGLAGLFLIDDADTRALDIPKTYGVDDVPLIIQDRRFLADGSFDESDPTDIGLLGDTIVTNGISDAYLDVTTGVVRLRILNGSSGRLYNLGFPDDRTFDLIATDCGLLESPIAIKRIQLSPGERAEIVVRVDPGATTTLVSFPIEDGGGVSSSDAENFGMNDRFDIIELRGVASRASRSTLPAQLAALPRLDPSKASVSRTFDLQWYMINGQRMDMNRIDFEAEVGATEVWTITNKDNWPHNFHVHDVQFQILDVDGRTPPPHLRGLKDTVYTPPGSRVRVALQWSEYTDPTFPYMFHCHLLMHEDQGMMGQFLVLEPGQKAAPMQMDMPMDMPMPGSHSGH,0.0025,-2.6020599913279625,s^(-1),wildtype,SABIO, +train_WT_idx001057,train,kcat,esmc,5,WT,1057,1.1.1.184,Homo sapiens,daunorubicin,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MQRRDFLKYSVALGVASALPLWSRAVFAAERPTLPIPDLLTTDARNRIQLTIGAGQSTFGGKTATTWGYNGNLLGPAVKLQRGKAVTVDIYNQLTEETTLHWHGLEVPGEVDGGPQGIIPPGGKRSVTLNVDQPAATCWFHPHQHGKTGRQVAMGLAGLVVIEDDEILKLMLPKQWGIDDVPVIVQDKKFSADGQIDYQLDVMTAAVGWFGDTLLTNGAIYPQHAAPRGWLRLRLLNGCNARSLNFATSDNRPLYVIASDGGLLPEPVKVSELPVLMGERFEVLVEVNDNKPFDLVTLPVSQMGMAIAPFDKPHPVMRIQPIAISASGALPDTLSSLPALPSLEGLTVRKLQLSMDPMLDMMGMQMLMEKYGDQAMAGMDHSQMMGHMGHGNMNHMNHGGKFDFHHANKINGQAFDMNKPMFAAAKGQYERWVISGVGDMMLHPFHIHGTQFRILSENGKPPAAHRAGWKDTVKVEGNVSEVLVKFNHDAPKEHAYMAHCHLLEHEDTGMMLGFTV,8.666667,0.9378521099547892,s^(-1),wildtype,SABIO, +train_WT_idx001058,train,kcat,esmc,5,WT,1058,1.1.1.184,Homo sapiens,daunorubicin,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MNRISRRTILFGLAAAPLGLAVGCGPDPAAKSATLAEAGTSRPLPIPPLAESTVDDAGVRHFTLRAGAGTTEIVAGKLTDTWGFNGSILGPTVRAERGESVAFTIDNTLAEPTTVHWHGMHLPARYDGGPHQTIEAGGRWEPAWTIGQPASTLWYHPHPHGSTERHVQRGLAGLFLIDDADTRALDIPKTYGVDDVPLIIQDRRFLADGSFDESDPTDIGLLGDTIVTNGISDAYLDVTTGVVRLRILNGSSGRLYNLGFPDDRTFDLIATDCGLLESPIAIKRIQLSPGERAEIVVRVDPGATTTLVSFPIEDGGGVSSSDAENFGMNDRFDIIELRGVASRASRSTLPAQLAALPRLDPSKASVSRTFDLQWYMINGQRMDMNRIDFEAEVGATEVWTITNKDNWPHNFHVHDVQFQILDVDGRTPPPHLRGLKDTVYTPPGSRVRVALQWSEYTDPTFPYMFHCHLLMHEDQGMMGQFLVLEPGQKAAPMQMDMPMDMPMPGSHSGH,22.15333,1.3454390168762778,s^(-1),wildtype,BRENDA, +train_WT_idx001059,train,kcat,esmc,5,WT,1059,1.1.1.184,Homo sapiens,daunorubicin,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MGSNGTAGDYVSPLGIGESESLAFFEFTATVPGTYWYHSHQKSAEQVDKGLYGTLIVEPKNEEKVDRDYTLVFDEWMSDPDAESHMDMNMSSMNHSHMGHGNSSDGQQMDMSSMGHNMNMYDIFTINGKSGAAVQPFSLSSHHTLALQSLLSVFLR,84.28,1.9257245269360626,s^(-1),wildtype,BRENDA, +train_WT_idx001060,train,kcat,esmc,5,WT,1060,1.1.1.184,Homo sapiens,daunorubicin,[Co+2],MGSNGTAGDYVSPLGIGESESLAFFEFTATVPGTYWYHSHQKSAEQVDKGLYGTLIVEPKNEEKVDRDYTLVFDEWMSDPDAESHMDMNMSSMNHSHMGHGNSSDGQQMDMSSMGHNMNMYDIFTINGKSGAAVQPFSLSSHHTLALQSLLSVFLR,206.58,2.315088273088317,s^(-1),wildtype,BRENDA, +train_WT_idx001061,train,kcat,esmc,5,WT,1061,1.1.1.184,Homo sapiens,daunorubicin,COc1cccc(OC)c1O,MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEESEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGEFIQVGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPEYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTGAPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEEGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDRHK,3.0,0.47712125471966244,s^(-1),wildtype,BRENDA, +train_WT_idx001063,train,kcat,esmc,5,WT,1063,1.1.1.184,Homo sapiens,4-benzoylpyridine,COC(=O)c1cc(OC)c(O)c(OC)c1,MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGDFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTETPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDPHK,1.0,0.0,s^(-1),wildtype,SABIO, +train_WT_idx001064,train,kcat,esmc,5,WT,1064,1.1.1.184,Homo sapiens,4-benzoylpyridine,COc1ccccc1O,MFPGARILATLTLALHLLHGAHAAIGPAGNMYIVNEDVSPDGFARSAVVARSVPATDPTPATASIPGVLVQGNKGDNFQLNVVNQLSDTTMLKTTSIHWHGFFQAGSSWADGPAFVTQCPVASGDSFLYNFNVPDQAGTFWYHSHLSTQYCDGLRGPFVVYDPSDPHLSLYDIDNADTVITLEDWYHIVAPQNAAIPTPDSTLINGKGRYAGGPTSPLAIINVESNKRYRFRLVSMSCDPNFTFSIDGHSLLVIEADAVNIVPITVDSIQIFAGQRYSFVLTANQAVDNYWIRANPNLGSTGFVGGINSAILRYAGATEDDPTTTSSTSTPLLETNLVPLENPGAPGPPVPGGADININLAMAFDFTTFELTINGVPFLPPTAPVLLQILSGASTAASLLPSGSIYELEANKVVEISMPALAVGGPHPFHLHGHTFDVIRSAGSTTYNFDTPARRDVVNTGTGANDNVTIRFVTDNPGPWFLHCHIDWHLEIGLAVVFAEDVTSISAPPAAWDDLCPIYNALSDNDKGGIVPS,2.5,0.3979400086720376,s^(-1),wildtype,BRENDA, +train_WT_idx001065,train,kcat,esmc,5,WT,1065,1.1.1.184,Homo sapiens,4-benzoylpyridine,COc1cccc(OC)c1O,MAVAFVALVSLALALVRVEASIGPRGTLNIANKVIQPDGFYRSTVLAGGSYPGPLIKGKTGDRFQINVVNKLADTSMPVDTSIHWHGLFVKGHNWADGPAMVTQCPIVPGHSFLYDFEVPDQAGTFWYHSHLGTQYCDGLRGPLVVYSKNDPHKRLYDVDDESTVLTVGDWYHAPSLSLTGVPHPDSTLFNGLGRSLNGPASPLYVMNVVKGKRYRIRLINTSCDSNYQFSIDGHTFTVIEADGENTQPLQVDQVQIFAGQRYSLVLNANQAVGNYWIRANPNSGDPGFENQMNSAILRYKGARSIDPTTPEQNATNPLHEYNLRPLIKKPAPGKPFPGGADHNINLNFAFDPATALFTANNHTFVPPTVPVLLQILSGTRDAHDLAPAGSIYDIKLGDVVEITMPALVFAGPHPIHLHGHTFAVVRSAGSSTYNYENPVRRDVVSIGDDPTDNVTIRFVADNAGPWFLHCHIDWHLDLGFAVVFAEGVNQTAAANPVPEAWNNLCPIYNSSNPSKLLMGTNAIGRLPAPLKA,4.166667,0.6197887930319512,s^(-1),wildtype,BRENDA, +train_WT_idx001067,train,kcat,esmc,5,WT,1067,1.1.1.184,Homo sapiens,adriamycin,COc1cccc(OC)c1O,MFPGARILATLTLALHLLHGAHAAIGPAGNMYIVNEDVSPDGFARSAVVARSVPATDPTPATASIPGVLVQGNKGDNFQLNVVNQLSDTTMLKTTSIHWHGFFQAGSSWADGPAFVTQCPVASGDSFLYNFNVPDQAGTFWYHSHLSTQYCDGLRGPFVVYDPSDPHLSLYDIDNADTVITLEDWYHIVAPQNAAIPTPDSTLINGKGRYAGGPTSPLAIINVESNKRYRFRLVSMSCDPNFTFSIDGHSLLVIEADAVNIVPITVDSIQIFAGQRYSFVLTANQAVDNYWIRANPNLGSTGFVGGINSAILRYAGATEDDPTTTSSTSTPLLETNLVPLENPGAPGPPVPGGADININLAMAFDFTTFELTINGVPFLPPTAPVLLQILSGASTAASLLPSGSIYELEANKVVEISMPALAVGGPHPFHLHGHTFDVIRSAGSTTYNFDTPARRDVVNTGTGANDNVTIRFVTDNPGPWFLHCHIDWHLEIGLAVVFAEDVTSISAPPAAWDDLCPIYNALSDNDKGGIVPS,1.666667,0.22184883647524403,s^(-1),wildtype,SABIO, +train_WT_idx001068,train,kcat,esmc,5,WT,1068,1.1.1.184,Caenorhabditis elegans,nadph,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MFPGARILATLTLALHLLHGAHAAIGPAGNMYIVNEDVSPDGFARSAVVARSVPATDPTPATASIPGVLVQGNKGDNFQLNVVNQLSDTTMLKTTSIHWHGFFQAGSSWADGPAFVTQCPVASGDSFLYNFNVPDQAGTFWYHSHLSTQYCDGLRGPFVVYDPSDPHLSLYDIDNADTVITLEDWYHIVAPQNAAIPTPDSTLINGKGRYAGGPTSPLAIINVESNKRYRFRLVSMSCDPNFTFSIDGHSLLVIEADAVNIVPITVDSIQIFAGQRYSFVLTANQAVDNYWIRANPNLGSTGFVGGINSAILRYAGATEDDPTTTSSTSTPLLETNLVPLENPGAPGPPVPGGADININLAMAFDFTTFELTINGVPFLPPTAPVLLQILSGASTAASLLPSGSIYELEANKVVEISMPALAVGGPHPFHLHGHTFDVIRSAGSTTYNFDTPARRDVVNTGTGANDNVTIRFVTDNPGPWFLHCHIDWHLEIGLAVVFAEDVTSISAPPAAWDDLCPIYNALSDNDKGGIVPS,383.3333,2.5835765478692103,s^(-1),wildtype,SABIO, +train_WT_idx001069,train,kcat,esmc,5,WT,1069,1.1.1.188,Bos taurus,nadph,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MGRLQRFSAFVPLTLSFISQASAAIGPVTDLTISDADISPDGFTRAAVVMNDQFPGPLIAGNKGDNFQINVIDNLSNSTMLTSTTIHWHGFFQKGTNWADGAAFVNQCPISAGNSFLYDFTATDQAGTFWYHSHLSTQYCDGLRGPMVVYDPDDPHASLYDVDDDSTVITLSDWYHTAARLGARFPAGADSTLINGLGRAAGGDADAALAVFNVTQGSRYRFRLVSLSCDPNFNFTIQDHNMTIIEVDGVNVEPVTVDSIQIFAGQRYSFVLTADQDIGNYWIQAVPNTGTVTTDGGVNSAILRYDTADPIEPDAADPTSSIPLVETDLVPLENLAAPGDPTVGGVDLAMNLEFDFNGTWFFINGEPFVPPSVPVLLQIMSGAQSAADLLPSGSVYTLPANSTIEISFPMNTTAAPGAPHPFHLHGHTFYVVRSAGSTEYNYVNPPQRDTVSTGTDGDNVTIRFTTNNPGPWFLHCHIDFHLDAGFAIVLSEDTPDAASANTPSSAWDDLCPTYNTDYPDGLGR,290.0,2.462397997898956,s^(-1),wildtype,SABIO, +train_WT_idx001072,train,kcat,esmc,5,WT,1072,1.1.1.188,Homo sapiens,"9,10-phenanthroquinone",O=c1c(O)c(-c2ccc(O)cc2O)oc2cc(O)cc(O)c12,MDRRGFNRRVLLGGAAAATSLSIAPEVAGAAPAAKGITARTAPAGGEVRHLKMYAEKLADGQMGYGFEKGKASVPGPLIEVNEGDTLHIEFTNTMDVRASLHVHGLDYEISSDGTAMNKSDVEPGGTRTYTWRTHKPGRRDDGTWRPGSAGYWHYHDHVVGTEHGTGGIRNGLYGPVIVRRKGDVLPDATHTIVFNDMTINNRKPHTGPDFEATVGDRVEIVMITHGEYYHTFHMHGHRWADNRTGILTGPDDPSRVIDNKITGPADSFGFQIIAGEGVGAGAWMYHCHVQSHSDMGMVGLFLVKKPDGTIPGYEPHEHGGATAKSGESGEPTGGAAAHEHEH,5.3,0.724275869600789,s^(-1),wildtype,SABIO, +train_WT_idx001077,train,kcat,esmc,5,WT,1077,1.1.1.193,Escherichia coli,nadph,O=O,MSRFQSLLTFINISLVAVAHAAVGPVADLTITDAAVSPDGFSRQAVVVNGVTPGPLVAGNIGDRFQLNVIDNLTNHTMLKSTSIHWHGFFQHGTNWADGPAFINQCPISPGHSFLYDFQVPDQAGTFWYHSHLSTQYCDGLRGPFVVYDPNDPHASRYDVDNDDTVITLADWYHTAAKLGPRFPGGADATLINGKGRAPSDSPAELSVIKVTKGKRYRFRLVSLSCNPNHTFSIDGHNLTIIEVDSVNSQPLEVDSIQIFAAQRYSFVLDANQAVDNYWIRANPNFGNVGFDGGINSAILRYDGAPAVEPTTNQTTSVKPLNEVDLHPLVSTPVPGSPSSGGVDKAINMAFNFNGSNFFINGASFVPPTVPVLLQILSGAQTAQDLLPSGSVYVLPSNASIEISFPATAAAPGAPHPFHLHGHTFAVVRSAGSTVYNYDNPIFRDVVSTGTPAAGDNVTIRFDTNNPGPWFLHCHIDFHLEGGFAVVMAEDTPDVKAVNPVPQAWSDLCPTYDALDPNDQ,455.4,2.658393026279124,s^(-1),wildtype,SABIO, +train_WT_idx001078,train,kcat,esmc,5,WT,1078,1.1.1.195,Oryza sativa,coniferaldehyde,COc1ccccc1O,MSRFQSLLTFINISLVAVAHAAVGPVADLTITDAAVSPDGFSRQAVVVNGVTPGPLVAGNIGDRFQLNVIDNLTNHTMLKSTSIHWHGFFQHGTNWADGPAFINQCPISPGHSFLYDFQVPDQAGTFWYHSHLSTQYCDGLRGPFVVYDPNDPHASRYDVDNDDTVITLADWYHTAAKLGPRFPGGADATLINGKGRAPSDSPAELSVIKVTKGKRYRFRLVSLSCNPNHTFSIDGHNLTIIEVDSVNSQPLEVDSIQIFAAQRYSFVLDANQAVDNYWIRANPNFGNVGFDGGINSAILRYDGAPAVEPTTNQTTSVKPLNEVDLHPLVSTPVPGSPSSGGVDKAINMAFNFNGSNFFINGASFVPPTVPVLLQILSGAQTAQDLLPSGSVYVLPSNASIEISFPATAAAPGAPHPFHLHGHTFAVVRSAGSTVYNYDNPIFRDVVSTGTPAAGDNVTIRFDTNNPGPWFLHCHIDFHLEGGFAVVMAEDTPDVKAVNPVPQAWSDLCPTYDALDPNDQ,423.5,2.626853414666726,s^(-1),wildtype,SABIO, +train_WT_idx001079,train,kcat,esmc,5,WT,1079,1.1.1.195,Oryza sativa,sinapoyl aldehyde,COc1cccc(OC)c1O,MQRRDFLKLTAAVSVASALPLWSRAVFAASRPALPIPTLLTADARNRIALTIQAGKTQFGALHATTWGYNGSLLGPALQLTQGKTITVDITNQLAEETTLHWHGLEVPGEVGGGPQGVIAPGATRTVSFTPTQRAATCWFHPHQHGTTGRQVAMGLAGLVLIEDEESGRLLLPKQWGIDDVPVIVQDKKFTAAGEIDYQLDVMSAAVGWFGDTLLTNGALYPEHAAPRGWLRLRLLNGCNARSLNFATSDKRPLYVVASDGGLLAEPVKVDELPVLMGERFEVLVDTSDGKPFDLVTLPVSQMGMAIAPFDKPQPVLRVQPLVIPASGKLLDTLATLPALPSLTGLTQRQLQLSMDPMLDRMGMQALMEKYGDQAMAGMDHGMMGHGGMGDMSNMHHGDMSDMSNMNHGAGRDHDMSSGKGFDFHNANRINGKAFDMNVPMFAAARGQYERWVISGKGDMMLHPFHIHGTQFRILSENGKPPAAHRSGWKDTVRVEGDVSEVLVKFDHPAPKEFAYMAHCHLLEHEDTGMMLGFTV,19445.0,4.288807947483479,s^(-1),wildtype,SABIO, +train_WT_idx001080,train,kcat,esmc,5,WT,1080,1.1.1.195,Populus tremuloides,sinapyl alcohol,[Cu+2],MQRRDFLKLTAAVSVASALPLWSRAVFAASRPALPIPTLLTADARNRIALTIQAGKTQFGALHATTWGYNGSLLGPALQLTQGKTITVDITNQLAEETTLHWHGLEVPGEVGGGPQGVIAPGATRTVSFTPTQRAATCWFHPHQHGTTGRQVAMGLAGLVLIEDEESGRLLLPKQWGIDDVPVIVQDKKFTAAGEIDYQLDVMSAAVGWFGDTLLTNGALYPEHAAPRGWLRLRLLNGCNARSLNFATSDKRPLYVVASDGGLLAEPVKVDELPVLMGERFEVLVDTSDGKPFDLVTLPVSQMGMAIAPFDKPQPVLRVQPLVIPASGKLLDTLATLPALPSLTGLTQRQLQLSMDPMLDRMGMQALMEKYGDQAMAGMDHGMMGHGGMGDMSNMHHGDMSDMSNMNHGAGRDHDMSSGKGFDFHNANRINGKAFDMNVPMFAAARGQYERWVISGKGDMMLHPFHIHGTQFRILSENGKPPAAHRSGWKDTVRVEGDVSEVLVKFDHPAPKEFAYMAHCHLLEHEDTGMMLGFTV,68409.0,4.835113241971748,s^(-1),wildtype,SABIO, +train_WT_idx001081,train,kcat,esmc,5,WT,1081,1.1.1.195,Arabidopsis thaliana,nadph,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MDRRSFNRRVLLGGATVATSLSLTSVPEVAGAAAPARTAPAGGEVRHLKLYIEKLADGQLGYGFEKGRATIPGPLIELNEGDTAHIEVENTLDVPASLHVHGLDYEITSDGTKLNRSDVEPGGTRTYTWRTHAPGRRADGTWRAGSAGYWHYHDHVVGTEHGTGGIRKGLYGPVVVRRKGDVLPDATHTIVFNDMLINNQPAHSGPNFEATVGDRVEFVMITHGEYYHTFHMHGHRWADNRTGLLTGPDDPSQVIDNKIVGPADSFGFQVIAGEGVGAGAWMYHCHVQSHSDMGMVGLFLVKKKDGTIPGHEH,8.0,0.9030899869919435,s^(-1),wildtype,SABIO, +train_WT_idx001082,train,kcat,esmc,5,WT,1082,1.1.1.195,Arabidopsis thaliana,nadph,COc1cccc(OC)c1O,MDRRSFNRRVLLGGATVATSLSLTSVPEVAGAAAPARTAPAGGEVRHLKLYIEKLADGQLGYGFEKGRATIPGPLIELNEGDTAHIEVENTLDVPASLHVHGLDYEITSDGTKLNRSDVEPGGTRTYTWRTHAPGRRADGTWRAGSAGYWHYHDHVVGTEHGTGGIRKGLYGPVVVRRKGDVLPDATHTIVFNDMLINNQPAHSGPNFEATVGDRVEFVMITHGEYYHTFHMHGHRWADNRTGLLTGPDDPSQVIDNKIVGPADSFGFQVIAGEGVGAGAWMYHCHVQSHSDMGMVGLFLVKKKDGTIPGHEH,18.15,1.2588766293721314,s^(-1),wildtype,SABIO, +train_WT_idx001083,train,kcat,esmc,5,WT,1083,1.1.1.195,Arabidopsis thaliana,5-hydroxyconiferaldehyde,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MTSSFSRRQFLLGGLVLAGTGAVAACTSDPGPAASAPGPSLRPTPTPTALGEPTVRRTLTARPLSLDIGGIEAKTWGYVSDTGDAAIEATAGDVLQVDITNELPESTSIHWHGIALHNAADGVPGMTQDPIEPGESFSYVFEVPHGGTYFYHSHTGLQLDRGLHAPLIIRDPQDAEDQDVEWTIVLDDWVDGIQGTPDDELDKLTGMGSGDHNGRMGMGGHGQMMHGTPDRVLGGDVGDVMYPHYLINGRIPRAHRTFEARPGDKARLRFINSGGDTIFKVALGGHRMTVTHTDGFPVQPWETESIYLSMGERVDVEVILGDGIFPLTALAVGKDDRAFAVIRTAGGQAPRPDVDFPELSSTGLLLSSLKPADRALLPEGTPDREVSIDLGGQMMPYEWSILTDGQSSSATVQEGQRLRMVMRNRTMMPHPMHIHGHTWALPGSGGLRKDTVLLRHGETMIADLIADNPGEWAFHCHNAYHMETGMVSSLRYE,1.606667,0.2059258736217674,s^(-1),wildtype,SABIO, +train_WT_idx001084,train,kcat,esmc,5,WT,1084,1.1.1.195,Arabidopsis thaliana,4-hydroxycinnamyl aldehyde,[Cu+2],MNRRDFLVTTSAATLFPRIALASAPVELVAQPVNAQILPEGEPATPMLGFNGGTPGPVLRARQGEVFDIRFQNQIGEGSAVHWHGLRIDNAMDGVPGMTQDVVEAGGEFEYSFRAPDAGTFWYHSHNRSWEQVAKGLYGPLIVEEPTPPDVDHDLIIMIDDWRITENGVLADGFENMRDQAHQGRLGNFARALVEPVTPVRRGDRVRLRLINVATDRIFPVELEGVEGKVVALDGMPIVDPQEFSGLILAPAQRADIIADVITDAPIGFVFPTRDGPYLLGEIPVKGANTTRQPSEIPALPPNEVTSPDMGSAVSLTLTMEGGAMSRRMMQGMMGGDIWAFNGQSGLTDTPLHSFERGQTARIRLVNDTRFPHGIHLHGHHFFEVGADGNLGALRDTTLVDAGETRDIVCVFDNPGNWLLHCHMLGHQAAGMKTWVEVA,5.390000000000001,0.7315887651867388,s^(-1),wildtype,SABIO, +train_WT_idx001085,train,kcat,esmc,5,WT,1085,1.1.1.195,Arabidopsis thaliana,caffeic aldehyde,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MNTDRRTLLKLTAGLLLSPLARGQASFPEPPVLKSREGLLEVRLKAAPTPVTVAGREARLWTYGGSFPGPTLRVRPGDTVRLELENLLPESTNLHWHGLPISPKVDDPFLEIPPRETWSYVFTVPQDLAGTFWYHPHLHGRVAPQLFAGLAGAIVVESPVDGIPELREAEEHLLVLKDLELASGRPAAHTPMDWINGKEGNLLLVNGASRPTLRASKATLRLRLLNASNARYYRLQLEGHPLYLIASDGGFLEEPYEVPELLLAPGERAEVLVRFQKEGAFRLLALPYDRGVHMMGGMEHMGHGGMAMGTSQRPQTLLTLVAPPRPKPLPLPKALAKLPALSPNQARVTRRITFTEDMMAGRFFINGKTFDHRRVDFRGRVGDLEVWELENQGDMDHPFHLHTHPFQVLSVNGKAFPYRALKDVVNLKAKEVVRLLVPLKDLPGKTVFHCHIVEHEDRGMMGVLEVG,1.001,0.00043407747931859284,s^(-1),wildtype,SABIO, +train_WT_idx001086,train,kcat,esmc,5,WT,1086,1.1.1.195,Arabidopsis thaliana,coniferaldehyde,COc1ccccc1O,MNTDRRTLLKLTAGLLLSPLARGQASFPEPPVLKSREGLLEVRLKAAPTPVTVAGREARLWTYGGSFPGPTLRVRPGDTVRLELENLLPESTNLHWHGLPISPKVDDPFLEIPPRETWSYVFTVPQDLAGTFWYHPHLHGRVAPQLFAGLAGAIVVESPVDGIPELREAEEHLLVLKDLELASGRPAAHTPMDWINGKEGNLLLVNGASRPTLRASKATLRLRLLNASNARYYRLQLEGHPLYLIASDGGFLEEPYEVPELLLAPGERAEVLVRFQKEGAFRLLALPYDRGVHMMGGMEHMGHGGMAMGTSQRPQTLLTLVAPPRPKPLPLPKALAKLPALSPNQARVTRRITFTEDMMAGRFFINGKTFDHRRVDFRGRVGDLEVWELENQGDMDHPFHLHTHPFQVLSVNGKAFPYRALKDVVNLKAKEVVRLLVPLKDLPGKTVFHCHIVEHEDRGMMGVLEVG,4.345,0.6379897807846853,s^(-1),wildtype,SABIO, +train_WT_idx001088,train,kcat,esmc,5,WT,1088,1.1.1.195,Arabidopsis thaliana,nadph,COc1cccc(OC)c1O,MTLEKFVDALPIPDTLKPVQQSKEKTYYEVTMEECTHQLHRDLPPTRLWGYNGLFPGPTIEVKRNENVYVKWMNNLPSTHFLPIDHTIHHSDSQHEEPEVKTVVHLHGGVTPDDSDGYPEAWFSKDFEQTGPYFKREVYHYPNQQRGAILWYHDHAMALTRLNVYAGLVGAYIIHDPKEKRLKLPSDEYDVPLLITDRTINEDGSLFYPSAPENPSPSLPNPSIVPAFCGETILVNGKVWPYLEVEPRKYRFRVINASNTRTYNLSLDNGGEFIQIGSDGGLLPRSVKLNSFSLAPAERYDIIIDFTAYEGESIILANSAGCGGDVNPETDANIMQFRVTKPLAQKDESRKPKYLASYPSVQHERIQNIRTLKLAGTQDEYGRPVLLLNNKRWHDPVTEAPKVGTTEIWSIINPTRGTHPIHLHLVSFRVLDRRPFDIARYQESGELSYTGPAVPPPPSEKGWKDTIQAHAGEVLRIAATFGPYSGRYVWHCHILEHEDYDMMRPMDITDPHK,0.87,-0.060480747381381476,s^(-1),wildtype,SABIO, +train_WT_idx001090,train,kcat,esmc,5,WT,1090,1.1.1.195,Arabidopsis thaliana,caffeic aldehyde,Nc1cccc2cccc(N)c12,MSGARLSRRRFMKMGAIGAGGLLLACCGTCCGVARLADRFFDVGLTGTRLQSRIPLPREFENPLPIPPVLRPVRRDSDTDYYRVVQMPASVEILPGSRTEIWGYNGMFPGPTIRATSGRKVVVTHQNRLPIPTVVHLHGGKTPPEHDGYPTDLVLPSGQSHIHQLEGHSLRVIGHGEYSYEYPNQQPAATLWYHDHRMDFTGPQVYRGLAGFYLLTDDQERSLPLPSEDRDIPLMICDRSFDEDGSLMYPSVDPSLMGQPGVVNEYMDGVLGDVILVNGVPWPYMNVSRVRYRFRVLNASNARRYRLVLDPPPPEGYSFTQIGSDVGLLESPVRLHKLEIAPAERYDLIVDFSAYQSGDVITLRNELGNGKTALVMQFRVSGKADEYSQIPSRLSEIERLAASDALVRRRFVFARGVARNSSHTSVAPVAMWTINGQPFDPMRIDADVELGATEIWRITTNVHHPVHLHLAHFQVLSRNGGPPGPYDAGWKDTVDMGQGDTVEILARFDGYKGKYVFHCHNLEHEDMAMMGNIRVS,0.295,-0.530177984021837,s^(-1),wildtype,SABIO, +train_WT_idx001091,train,kcat,esmc,5,WT,1091,1.1.1.195,Arabidopsis thaliana,coniferaldehyde,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MAKFQSLLTFITLSLVASVYASIGPVADLTISNGAVSPDGFSRQAILVNDVFPSPLITGNKGDRFQLNVIDNMTNHTMLKSTSIHWHGFFQHGTNWADGPAFVNQCPISTGHAFLYDFQVPDQAGTFWYHSHLSTQYCDGLRGPIVVYDPQDPHKSLYDVDDDSTVITLADWYHLAAKVGPAVPTADATLINGLGRSISTLNADLAVITVTKGKRYRFRLVSLSCDPNHTFSIDGHSLTVIEADSVNLKPQTVDSIQIFAAQRYSFVLNADQDVDNYWIRALPNSGTRNFDGGVNSAILRYDGAAPVEPTTTQTPSTQPLVESALTTLEGTAAPGNPTPGGVDLALNMAFGFAGGRFTINGASFTPPTVPVLLQILSGAQSAQDLLPSGSVYSLPANADIEISLPATSAAPGFPHPFHLHGHTFAVVRSAGSSTYNYANPVYRDVVSTGSPGDNVTIRFRTDNPGPWFLHCHIDFHLEAGFAVVMAEDIPDVAATNPVPQAWSDLCPTYDALSPDDQ,30.0,1.4771212547196624,s^(-1),wildtype,SABIO, +train_WT_idx001092,train,kcat,esmc,5,WT,1092,1.1.1.195,Arabidopsis thaliana,nadph,COc1ccccc1O,MAKFQSLLTFITLSLVASVYASIGPVADLTISNGAVSPDGFSRQAILVNDVFPSPLITGNKGDRFQLNVIDNMTNHTMLKSTSIHWHGFFQHGTNWADGPAFVNQCPISTGHAFLYDFQVPDQAGTFWYHSHLSTQYCDGLRGPIVVYDPQDPHKSLYDVDDDSTVITLADWYHLAAKVGPAVPTADATLINGLGRSISTLNADLAVITVTKGKRYRFRLVSLSCDPNHTFSIDGHSLTVIEADSVNLKPQTVDSIQIFAAQRYSFVLNADQDVDNYWIRALPNSGTRNFDGGVNSAILRYDGAAPVEPTTTQTPSTQPLVESALTTLEGTAAPGNPTPGGVDLALNMAFGFAGGRFTINGASFTPPTVPVLLQILSGAQSAQDLLPSGSVYSLPANADIEISLPATSAAPGFPHPFHLHGHTFAVVRSAGSSTYNYANPVYRDVVSTGSPGDNVTIRFRTDNPGPWFLHCHIDFHLEAGFAVVMAEDIPDVAATNPVPQAWSDLCPTYDALSPDDQ,38.33333,1.58357654786921,s^(-1),wildtype,SABIO, +train_WT_idx001093,train,kcat,esmc,5,WT,1093,1.1.1.2,Sus scrofa,pyridine-4-aldehyde,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MAKFQSLLTFITLSLVASVYASIGPVADLTISNGAVSPDGFSRQAILVNDVFPSPLITGNKGDRFQLNVIDNMTNHTMLKSTSIHWHGFFQHGTNWADGPAFVNQCPISTGHAFLYDFQVPDQAGTFWYHSHLSTQYCDGLRGPIVVYDPQDPHKSLYDVDDDSTVITLADWYHLAAKVGPAVPTADATLINGLGRSISTLNADLAVITVTKGKRYRFRLVSLSCDPNHTFSIDGHSLTVIEADSVNLKPQTVDSIQIFAAQRYSFVLNADQDVDNYWIRALPNSGTRNFDGGVNSAILRYDGAAPVEPTTTQTPSTQPLVESALTTLEGTAAPGNPTPGGVDLALNMAFGFAGGRFTINGASFTPPTVPVLLQILSGAQSAQDLLPSGSVYSLPANADIEISLPATSAAPGFPHPFHLHGHTFAVVRSAGSSTYNYANPVYRDVVSTGSPGDNVTIRFRTDNPGPWFLHCHIDFHLEAGFAVVMAEDIPDVAATNPVPQAWSDLCPTYDALSPDDQ,55.83333,1.746893530725172,s^(-1),wildtype,SABIO, +train_WT_idx001094,train,kcat,esmc,5,WT,1094,1.1.1.2,Sus scrofa,nadph,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MKLTRRNTIKLLGAGLGSALVGAHWPGLAQGTLAFPEPKLLPLRRLESGLVEASLAARESNLSIGGKPVTLLTYGGMPGPTLRLREGETVRLQFTNHLTQVTNLHLHGLHVSPEVDDPLAQIQPGQSRMYEFTVPKGSAGTYWYHPHIHGRVAEQLYAGLLGLIVVEGPVDAIPELREAEEHVLVLKDFAFSGSRIAPFTPMDWMNGKEGDLLTVNAVIRPTLRAQRGTLRLRILNASNARYYRLALENHPLYLIATDGGFVEKPVELRELLLAPGERAEVLIRLTQAGSFRLQALPYDRGAMMMHGGGMGMMNHQGMGGMSHGGEQSTLAMQGMMMGMGPSRLETLLTIVAPPNPKPLPLPTSLATVERLDLTKVAATRRFELGERMMQAEFFINGRMFDPGRVDVRARRGTLEVWELINKTDMDHPFHLHTYPFQVLSINGRPQPYRAWKDTVNLKKNDVVRIAIPFRDFIGTTVYHCHIVEHEDRGMMGVLQVEAE,5.416667,0.7337321373210443,s^(-1),wildtype,SABIO, +train_WT_idx001095,train,kcat,esmc,5,WT,1095,1.1.1.2,Sus scrofa,nadph,COc1cccc(OC)c1O,MKLTRRNTIKLLGAGLGSALVGAHWPGLAQGTLAFPEPKLLPLRRLESGLVEASLAARESNLSIGGKPVTLLTYGGMPGPTLRLREGETVRLQFTNHLTQVTNLHLHGLHVSPEVDDPLAQIQPGQSRMYEFTVPKGSAGTYWYHPHIHGRVAEQLYAGLLGLIVVEGPVDAIPELREAEEHVLVLKDFAFSGSRIAPFTPMDWMNGKEGDLLTVNAVIRPTLRAQRGTLRLRILNASNARYYRLALENHPLYLIATDGGFVEKPVELRELLLAPGERAEVLIRLTQAGSFRLQALPYDRGAMMMHGGGMGMMNHQGMGGMSHGGEQSTLAMQGMMMGMGPSRLETLLTIVAPPNPKPLPLPTSLATVERLDLTKVAATRRFELGERMMQAEFFINGRMFDPGRVDVRARRGTLEVWELINKTDMDHPFHLHTYPFQVLSINGRPQPYRAWKDTVNLKKNDVVRIAIPFRDFIGTTVYHCHIVEHEDRGMMGVLQVEAE,1.916667,0.2825466654994366,s^(-1),wildtype,SABIO, +train_WT_idx001096,train,kcat,esmc,5,WT,1096,1.1.1.2,Sus scrofa,nadph,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MQRRDFLKLTAAVGMASALPLWSRAVFAASRPALPIPSLLAADARNRIALRIQAGKTRFGALNATTWGYNGSLLGPALQLTQGKTVTVDITNQLAEETTLHRHGLEVPGEVDGGPQGVIAPGATRTVSFTPTQRAATCWFHPHQHGSTGRQVAMGLAGLVLIEDEESGRLLLPKQWGIDDVPVIVQDKKFTAAGEIDYQLDVMSAAVGWFGDTLLTNGALYPEHAAPRGWLRLRLLNGCNARSLNFATSDKRPLYVVASDGGLLAEPVKVDELPVLMGERFEVLVDTSDGKPFDLVTLPVSQMGMAVAPFDKPQPVLRVQPLVIPASGKLLDTLAALPALPSLTGLTQRQLQLSMDPMLDRMGLQALMEKYGDQAMAGMDHGMMGHGDMSDMGNMHHGDMSMNHGSGMEHGMSSGKGFDFHNANRINGKAFDMNEPMFAAARGQYERWVISGKGDMMLHPFHIHGTQFRILSENGKPPAAHRRGWKDTVRVEGDVSEVLVKFDHPAPKEFAYMAHCHLLEHEDTGMMLGFTV,300.0,2.4771212547196626,s^(-1),wildtype,SABIO, +train_WT_idx001098,train,kcat,esmc,5,WT,1098,1.1.1.2,Sus scrofa,nadph,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MKLEKFVDRLPIPQVLQPQSKSKEMTYYEVTMKEFQQQLHRDLPPTRLFGYNGVYPGPTFEVQKHEKVAVKWLNKLPDRHFLPVDHTLHDDGHHEHEVKTVVHLHGGCTPADSDGYPEAWYTKDFHAKGPFFEREVYEYPNEQDATALWYHDHAMAITRLNVYAGLVGLYFIRDREERSLNLPKGEYEIPLLIQDKSFHEDGSLFYPRQPDNPSPDLPDPSIVPAFCGDTILVNGKVWPFAELEPRKYRFRILNASNTRIFELYFDHDITCHQIGTDGGLLQHPVKVNELVIAPAERCDIIVDFSRAEGKTVTLKKRIGCGGQDADPDTDADIMQFRISKPLKQKDTSSLPRILRKRPFYRRHKINALRNLSLGAAVDQYGRPVLLLNNTKWHEPVTETPALGSTEIWSIINAGRAIHPIHLHLVQFMILDHRPFDIERYQENGELVFTGPAVPPAPNEKGLKDTVKVPPGSVTRIIATFAPYSGRYVWHCHILEHEDYDMMRPLEVTDVRHQ,83.0,1.919078092376074,s^(-1),wildtype,SABIO, +train_WT_idx001100,train,kcat,esmc,5,WT,1100,1.1.1.2,Sus scrofa,nadph,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MTGITRRRLLSLGAGAAFLTAIRPFDSIAQDAHMGHGAASSATATAGRPLPLPPLIEPDASGVVELKVQTGRHSFEEGSEAASAGINGAYLGPLVRLKNGETVTLSVENGMDEETTLHWHGLFVPSALDGGPHNLIAAGAEWKPKVTVNQPASFNWFHPHLHGNTARQAHMGIAGLMVVTDGKDAERGLPEDYGVDDIPLVLQDRRVIEGDKVYQPDIMDLMHGFRGDKLIVNGVVSPEARVPASIVRLRILNGANARNFHIRLSDNRPLLVIASDGGFIGKPEAVERLTISPGERYEVLVDFSKGEAADLLTYGDDSGGDDLHLMRFVVDSTLRGKITAVPDRLDGPDAADEKLSVKRRSFFFDERMAENMKLMMAKPSADPHAGHNMGNMDMSSMSSAMDHDMHGARTSADAGPALEALTSGVEMAIAGKPFDMDRIDVEAKLGSWEIWDLTTKEMPHPFHIHGASFRILSLNGKAPPAHQSGWKDTALIDGKAEILVHFDREGAKSHPFMFHCHVLEHEDVGMMAQFVTV,2.4,0.38021124171160603,s^(-1),wildtype,SABIO, +train_WT_idx001101,train,kcat,esmc,5,WT,1101,1.1.1.2,Sus scrofa,nadph,N[C@@H](Cc1ccc(O)c(O)c1)C(=O)O,YWHYHDHVVGTEHGTGGIHKGLYGPLIVRRKGDVLPDATHTIVFNDMIINNKPPHTSPNFEATVGDRVEFVMITHGEYYHTFHMHGHRWADNRTGMLTGPDDPSQVIDNKIIGPADSFGFQIIAGEHVGAGAWMYHCHVQSH,3.47,0.5403294747908738,s^(-1),wildtype,SABIO, +train_WT_idx001102,train,kcat,esmc,5,WT,1102,1.1.1.2,Sus scrofa,4-carboxybenzaldehyde,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,YWHYHDHVVGTEHGTGGIHKGLYGPLIVRRKGDVLPDATHTIVFNDMIINNKPPHTSPNFEATVGDRVEFVMITHGEYYHTFHMHGHRWADNRTGMLTGPDDPSQVIDNKIIGPADSFGFQIIAGEHVGAGAWMYHCHVQSH,8.45,0.9268567089496923,s^(-1),wildtype,SABIO, +train_WT_idx001103,train,kcat,esmc,5,WT,1103,1.1.1.2,Sus scrofa,d-glyceraldehyde,COc1cccc(OC)c1O,MTGITRRRLLSLGAGAAFLTAIRPFDSIAQDAHMGHGAASSATATAGRPLPLPPLIEPDASGVVKLKVQTGRHSFEEGSEAASAGINGAYLGPLVRLKNGETVTLSVENGMDEETTLHWHGLFVPSVLDGGPHNLIEAGAEWKPKVTVNQPASFNWFHPHLHGNTARQAHMGIAGLMVVTDGKDAERGLPEDYGVDDIPLVLQDRRVIEGDKVYQPDIMDLMHGFRGDKLIVNGVVSPEARVPVSIVRLRILNGANARNFHVRLSDNRPLLVIASDGGFIGKPEAVERLTISPGERYEVLVDFSKGEAADLLTYGDDSGGDDLHLMRFVVDSTLRGKITAVPDRLDGPDAADEKLSVKRRSFFFDERMAENMKLMMAKPPVDPHAGHNMGNMDMSSMSGAMDHDMHGARTSADAGPALEALTSGVEMAIAGKPFDMDRIDVEAKLGSWEIWDLTTKEMPHPFHIHGASFRILSLNGKAPPAHQSGWKDTALINGKAEILVHFDREGAKSHPFMFHCHVLEHEDVGMMAQFVTV,0.9,-0.045757490560675115,s^(-1),wildtype,SABIO, +train_WT_idx001104,train,kcat,esmc,5,WT,1104,1.1.1.2,Sus scrofa,d-glucuronate,[Cu+2],MTGITRRRLLSLGAGAAFLTAIRPFDSIAQDAHMGHGAASSATATAGRPLPLPPLIEPDASGVVKLKVQTGRHSFEEGSEAASAGINGAYLGPLVRLKNGETVTLSVENGMDEETTLHWHGLFVPSVLDGGPHNLIEAGAEWKPKVTVNQPASFNWFHPHLHGNTARQAHMGIAGLMVVTDGKDAERGLPEDYGVDDIPLVLQDRRVIEGDKVYQPDIMDLMHGFRGDKLIVNGVVSPEARVPVSIVRLRILNGANARNFHVRLSDNRPLLVIASDGGFIGKPEAVERLTISPGERYEVLVDFSKGEAADLLTYGDDSGGDDLHLMRFVVDSTLRGKITAVPDRLDGPDAADEKLSVKRRSFFFDERMAENMKLMMAKPPVDPHAGHNMGNMDMSSMSGAMDHDMHGARTSADAGPALEALTSGVEMAIAGKPFDMDRIDVEAKLGSWEIWDLTTKEMPHPFHIHGASFRILSLNGKAPPAHQSGWKDTALINGKAEILVHFDREGAKSHPFMFHCHVLEHEDVGMMAQFVTV,0.46,-0.3372421683184259,s^(-1),wildtype,SABIO, +train_WT_idx001105,train,kcat,esmc,5,WT,1105,1.1.1.2,Sus scrofa,nadp+,[Cu+2],MQRRDFLKYSVALGVASALPLWSRAVFAAERPTLPIPDLLTTDARNRIQLTIGAGQSTFGGKTATTWGYNGNLLGPAVKLQRGKAVTVDIYNQLTEETTLHWHGLEVPGEVDGGPQGIIPPGGKRSVTLNVDQPAATCWFHPHQHGKTGRQVAMGLAGLVVIEDDEILKLMLPKQWGIDDVPVIVQDKKFSADGQIDYQLDVMTAAVGWFGDTLLTNGAIYPQHAAPRGWLRLRLLNGCNARSLNFATSDNRPLYVIASDGGLLPEPVKVSELPVLMGERFEVLVEVNDNKPFDLVTLPVSQMGMAIAPFDKPHPVMRIQPIAISASGALPDTLSSLPALPSLEGLTVRKLQLSMDPMLDMMGMQMLMEKYGDQAMAGMDHSQMMGHMGHGNMNHMNHGGKFDFHHANKINGQAFDMNKPMFAAAKGQYERWVISGVGDMMLHPFHIHGTQFRILSENGKPPAAHRAGWKDTVKVEGNVSEVLVKFNHDAPKEHAYMAHCHLLEHEDTGMMLGFTV,4.3,0.6334684555795865,s^(-1),wildtype,SABIO, +train_WT_idx001106,train,kcat,esmc,5,WT,1106,1.1.1.2,Sus scrofa,nadp+,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MQSKTTRRSFVKGLAATGLLGGLGMWRAPVWAVTSPGQPNVLTGTDFDLYIGELPVNITGTVRTAMAINGSIPGPILRWREGDTVTLRVRNRLQQDTSIHWHGIILPANMDGVPGLSFHGIAPDGMYEYKFKVQQNGTYWYHSHSGFQEQVGVYGALVIDAKEPEPFTYDRDYVVMLSDWTDEDPARVLSKLKKQSDYYNYHKRTVGDFVNDVSEMGWSAAVADRKMWAEMKMSPTDLADVSGYTYTYLMNGQAPDGNWTGVFKPGEKIRLRFINGSAMTYFDVRIPGLKMTVVAADGQHVKRVAVDEFRIAVAETYDVIVEPEDEQAYTIFAQSMDRTGYSRGTLAVREGMQAAVPAVDPRPLISMSDMGMDHGSMAGMDHGNMAGMDHSKMAGMDHGNMAGMDHSKMAGMDHGNMTGMDHSKMAGMDHGSMAGMDHSKMAEMDHGGMAGMDHSKMAGMDQGGMADMDHSKMAGMDQGGMADMDHSSMEGMGGAMQSHPASETNNPLVDMQTMSPTPKLDDPGIGLRNNGRRVLTYADLRSTFIDPDGREPGRTIELHLTGHMEKFAWSFDGVKFSDAEPLRLKYGERLRITLVNDTMMTHPIHLHGMWSDLEDEDGNFMVRKHTIDMPPGSKRSYRVTADALGRWAYHCHLLFHMEMGMFREVRVDE,2.4,0.38021124171160603,s^(-1),wildtype,SABIO, +train_WT_idx001107,train,kcat,esmc,5,WT,1107,1.1.1.2,Homo sapiens,glyceraldehyde,COc1cccc(OC)c1O,MQSKTTRRSFVKGLAATGLLGGLGMWRAPVWAVTSPGQPNVLTGTDFDLYIGELPVNITGTVRTAMAINGSIPGPILRWREGDTVTLRVRNRLQQDTSIHWHGIILPANMDGVPGLSFHGIAPDGMYEYKFKVQQNGTYWYHSHSGFQEQVGVYGALVIDAKEPEPFTYDRDYVVMLSDWTDEDPARVLSKLKKQSDYYNYHKRTVGDFVNDVSEMGWSAAVADRKMWAEMKMSPTDLADVSGYTYTYLMNGQAPDGNWTGVFKPGEKIRLRFINGSAMTYFDVRIPGLKMTVVAADGQHVKRVAVDEFRIAVAETYDVIVEPEDEQAYTIFAQSMDRTGYSRGTLAVREGMQAAVPAVDPRPLISMSDMGMDHGSMAGMDHGNMAGMDHSKMAGMDHGNMAGMDHSKMAGMDHGNMTGMDHSKMAGMDHGSMAGMDHSKMAEMDHGGMAGMDHSKMAGMDQGGMADMDHSKMAGMDQGGMADMDHSSMEGMGGAMQSHPASETNNPLVDMQTMSPTPKLDDPGIGLRNNGRRVLTYADLRSTFIDPDGREPGRTIELHLTGHMEKFAWSFDGVKFSDAEPLRLKYGERLRITLVNDTMMTHPIHLHGMWSDLEDEDGNFMVRKHTIDMPPGSKRSYRVTADALGRWAYHCHLLFHMEMGMFREVRVDE,3.97,0.5987905067631151,s^(-1),wildtype,SABIO, +train_WT_idx001108,train,kcat,esmc,5,WT,1108,1.1.1.2,Homo sapiens,glyceraldehyde,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MQSKTTRRSFVKGLAATGLLGGLGMWRAPVWAVTSPGQPNVLTGTDFDLYIGELPVNITGTVRTAMAINGSIPGPILRWREGDTVTLRVRNRLQQDTSIHWHGIILPANMDGVPGLSFHGIAPDGMYEYKFKVQQNGTYWYHSHSGFQEQVGVYGALVIDAKEPEPFTYDRDYVVMLSDWTDEDPARVLSKLKKQSDYYNYHKRTVGDFVNDVSEMGWSAAVADRKMWAEMKMSPTDLADVSGYTYTYLMNGQAPDGNWTGVFKPGEKIRLRFINGSAMTYFDVRIPGLKMTVVAADGQHVKRVAVDEFRIAVAETYDVIVEPEDEQAYTIFAQSMDRTGYSRGTLAVREGMQAAVPAVDPRPLISMSDMGMDHGSMAGMDHGNMAGMDHSKMAGMDHGNMAGMDHSKMAGMDHGNMTGMDHSKMAGMDHGSMAGMDHSKMAEMDHGGMAGMDHSKMAGMDQGGMADMDHSKMAGMDQGGMADMDHSSMEGMGGAMQSHPASETNNPLVDMQTMSPTPKLDDPGIGLRNNGRRVLTYADLRSTFIDPDGREPGRTIELHLTGHMEKFAWSFDGVKFSDAEPLRLKYGERLRITLVNDTMMTHPIHLHGMWSDLEDEDGNFMVRKHTIDMPPGSKRSYRVTADALGRWAYHCHLLFHMEMGMFREVRVDE,1.28,0.10720996964786839,s^(-1),wildtype,SABIO, +train_WT_idx001109,train,kcat,esmc,5,WT,1109,1.1.1.2,Homo sapiens,glyceraldehyde,[Cu+2],MPRPSSFHSPSRRTFVKALAAGGVLAGFGLWRNPVWAVSSPGQPEVLAGSDFDLCIQQLPVNFSGRPRKAMAINGSLPGPLLRWREGDRVTVRVRNRLDQPSSIHWHGIILPADMDGVPGLSFEGIEPGGLYRYSFPVKQHGTYWYHSHSGLQEQLGVYGPLVIDAREPEPFSYERDYVVLLSDWSDEEPGQILRTLKKQSDYYNQHKRTLGDFIEDVGRDGWAATLAERSMWAQMNMTPTDLADVSGATYTFLLNGQAPGQPWCGLFRPGERLRLRVINASAMSYFDLRIPGVQMTVVAADGQHVVPVTVDELRIAVAETFDVLVQPGAGAHALFAQAMDRSGYALGTLASAPGLVAEAPAMDPRPLLGMTDMAMGAMDHGAMPGMDHGAMDHGAMNATISHPTSETNNPLVDMQAVNPMPRLDDPGIGLRDNGRRVLRYADLKSTFADPDGREPSRTLTLHLTGHMEKFAWSFDGIPFAEAEPLRLRYGERLRIELVNDSMMAHPIHLHGLWSDLEDEHGRFQVRKHTIDMPPGTRRSYRVTADALGRWAYHCHLLYHMESGMFREVRVEEERHHEA,2.2,0.3424226808222063,s^(-1),wildtype,SABIO, +train_WT_idx001110,train,kcat,esmc,5,WT,1110,1.1.1.2,Homo sapiens,glyceraldehyde,COc1cccc(OC)c1O,MTNLAPLTWQDCVQPDWQVSPRVRALITTRDGGVSEGPYGRWQGAEALPGGMNLGLHTGDDPAHVAGNRARLLALAGQSSAAWLEQVHGAQIVRADEVIAAAPAALAPVQADASVTDRAGAVCVVMVADCLPVLLCDTQGRAVGAAHAGWRGLAAGIVEQTAARVAALAGGATDALHAYLGPATGPRAFEVGADVRDAFLDTAPQSEHDETRLAFVAIDGAPGKFLADLYALARLRLARAGVAHVSGGTACTVTEQARFYSYRRDRVTGRMAAAIWLAG,1162.22,3.065288344700158,s^(-1),wildtype,SABIO, +train_WT_idx001111,train,kcat,esmc,5,WT,1111,1.1.1.2,Homo sapiens,glyceraldehyde,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MYWRFQMTKAKTMMPLSVSRRRFVQGLAVGGLLATFPHIVRAGSAFKDNAFTGYATELSGNVIDLTIGEALVNFTGVVRKATTINGSIPAPTLRLREGDDVTIRVTNTLSVPSSIHWHGIILPYQMDGVPGMSFRGIMPGETFVYRFTLKQSGTYWYHSHSGFQEMTGMYGALIIEPKAQDVIAADREYVVQLSDWTDEDPHTAFRKLKVQSDLYNFNQPTVQDMLRDITDRGLDAALAKRQMWQQMRMNPTDLADISAATFTYLINGSSPLANWRGLFKRGERVRLRFINGSSNSFFDVRIPELKMTVVQADGQNVHSVTVDEFRFGPGETYDVVVSPQMMPTPFLPRAWTAVAMPAVPWPWPRACMHRCLRWIRWNGCRWLTCWAICTMAQATATATATARWRTAMARKIIASMVLWLSITVSMARAVPYAKASSTVRHASTEYGPSVDMRVDMPRTNLDDPGIGLRNTGRRALTLADLHSLDGIIEPGGPEAEIELHLTGNMERYTWSFDGLEFSKSTPVHMKHNQRIRVILQNDTMMTHPMHLHGMWSDLESDNGAVQVRRHTIPVQPAQRISFLTTPHDVGRWAWHCHLLFHMDAGMFREVVVS,9.58,0.9813655090785445,s^(-1),wildtype,SABIO, +train_WT_idx001112,train,kcat,esmc,5,WT,1112,1.1.1.2,Homo sapiens,glyceraldehyde,Oc1ccccc1O,MYWRFQMTKAKTMMPLSVSRRRFVQGLAVGGLLATFPHIVRAGSAFKDNAFTGYATELSGNVIDLTIGEALVNFTGVVRKATTINGSIPAPTLRLREGDDVTIRVTNTLSVPSSIHWHGIILPYQMDGVPGMSFRGIMPGETFVYRFTLKQSGTYWYHSHSGFQEMTGMYGALIIEPKAQDVIAADREYVVQLSDWTDEDPHTAFRKLKVQSDLYNFNQPTVQDMLRDITDRGLDAALAKRQMWQQMRMNPTDLADISAATFTYLINGSSPLANWRGLFKRGERVRLRFINGSSNSFFDVRIPELKMTVVQADGQNVHSVTVDEFRFGPGETYDVVVSPQMMPTPFLPRAWTAVAMPAVPWPWPRACMHRCLRWIRWNGCRWLTCWAICTMAQATATATATARWRTAMARKIIASMVLWLSITVSMARAVPYAKASSTVRHASTEYGPSVDMRVDMPRTNLDDPGIGLRNTGRRALTLADLHSLDGIIEPGGPEAEIELHLTGNMERYTWSFDGLEFSKSTPVHMKHNQRIRVILQNDTMMTHPMHLHGMWSDLESDNGAVQVRRHTIPVQPAQRISFLTTPHDVGRWAWHCHLLFHMDAGMFREVVVS,28.47,1.454387467146955,s^(-1),wildtype,SABIO, +train_WT_idx001113,train,kcat,esmc,5,WT,1113,1.1.1.2,Homo sapiens,glyceraldehyde,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MPDIFQQEARGWLRCGAPPFAGAVAGLTTKHGGESKGPFASLNMGLHVGDDRTDVVNNRRRLAEWLAFPLERWVCCEQVHGADIQKVTKSDRGNGAQDFATAVLGVDGLYTDEAGVLLALCFADCVPIYFVAPSAGLVGLAHAGWRGTAGGIAGHMVRLWQTREHIAPSDIYVAIGPAIGPCCYTVDDRVVDSLRPTLPPESPLPWRETSPGQYALDLKEANRLQLLAAGVPNSHIYVSERCTSCEEALFFSHRRDRGTTGRMLAFIGRREEWT,0.3,-0.5228787452803376,s^(-1),wildtype,SABIO, +train_WT_idx001114,train,kcat,esmc,5,WT,1114,1.1.1.2,Homo sapiens,glyceraldehyde,COc1cccc(OC)c1O,MPDIFQQEARGWLRCGAPPFAGAVAGLTTKHGGESKGPFASLNMGLHVGDDRTDVVNNRRRLAEWLAFPLERWVCCEQVHGADIQKVTKSDRGNGAQDFATAVLGVDGLYTDEAGVLLALCFADCVPIYFVAPSAGLVGLAHAGWRGTAGGIAGHMVRLWQTREHIAPSDIYVAIGPAIGPCCYTVDDRVVDSLRPTLPPESPLPWRETSPGQYALDLKEANRLQLLAAGVPNSHIYVSERCTSCEEALFFSHRRDRGTTGRMLAFIGRREEWT,45.17,1.6548500905613943,s^(-1),wildtype,SABIO, +train_WT_idx001115,train,kcat,esmc,5,WT,1115,1.1.1.2,Homo sapiens,glyceraldehyde,COc1ccccc1O,MPDIFQQEARGWLRCGAPPFAGAVAGLTTKHGGESKGPFASLNMGLHVGDDRTDVVNNRRRLAEWLAFPLERWVCCEQVHGADIQKVTKSDRGNGAQDFATAVLGVDGLYTDEAGVLLALCFADCVPIYFVAPSAGLVGLAHAGWRGTAGGIAGHMVRLWQTREHIAPSDIYVAIGPAIGPCCYTVDDRVVDSLRPTLPPESPLPWRETSPGQYALDLKEANRLQLLAAGVPNSHIYVSERCTSCEEALFFSHRRDRGTTGRMLAFIGRREEWT,38.81,1.588943642740015,s^(-1),wildtype,SABIO, +train_WT_idx001116,train,kcat,esmc,5,WT,1116,1.1.1.2,Homo sapiens,glyceraldehyde,[I-],MRTKLDRRMAKVLLPAVMLAGTGAAFAQDGAPFQPLPADRTMEVVNDGTKTIYKTGSAEALSGAGHPFPPSETLGADSTNPSNLLPTIFGNALDSAGNEIPNTLNSTPENPYNLHPDPVVSVLADDRGPEEDLARVIKRLKEATNWRELWATTQTRFHGGLRVPTDPRRGDSEVPRGDDAAGQIGERVATRVDQEDIQFALDILEGNPINRVYSGMPLLNYKGPEQIKSVDPETNSVTVHQVWGRHFILSDTFSIDPSNVLDEEWTINYVVDVVKRGHEDWAPFVMYFDDPNLRGGVGVPSVALDGSFFPMNEGERYEFDFKMAPGRFWNLTYHWGWRVHPSRIQAIENALKAPGGKSIPQWEIDVFGEAPSSSEAAKLAAIGMIGDLAPAKRMWLALKALREYNFNGRTETSTAALLVKEIEEAFFDWKNRNKLPRGVTPDLTADSTLFYVNNTIYGMLTGHDGTTGSQGRFDEWTTRGTTLNVTLYNGDYFPHGYFSVDFGGLRGWENTFHNTLPLNGQGPWFTFGRTNWMPNTVNPAVVPPAVRPEGGFTQAGILGDAATMAGLGGLASNVAEAQAMTAGQKGVIIQQELQTDFTQFANQVTEDGLGKHEVEVEFRYDPAQRLRYYQFDPFHHGVAIWSVH,41.33333,1.6163003954188226,s^(-1),wildtype,SABIO, +train_WT_idx001117,train,kcat,esmc,5,WT,1117,1.1.1.2,Homo sapiens,glyceraldehyde,[I-],MPVAQSVPQSDLLDPILGGMAPDPERHQLFDKFAPQKFYYERLQESRWVYHPQPPYNQGSWHYTFTGPNFTNIAPGPTYKAKYGEPVFVRRINEHPEIGTGNVNFAVPSFSIHLHNGHTASESDGIPQDYFNPGEFWDHHYANFPAGDQSGKNDDERMTTLWYHDHRLDFTATNVYAGHAGFYLLFDEKDSDNENDPNPDAFRLPSGEYDIPLIIHDVQFDENGQVVWDFFSPDIQNIEGEYLPSFQHTTFGMLGDTMTVNRTIQPYLDVKRRKYRFRILNGGPSRLYELHLATDSADPNAQRATNWIILSNDGNLRETPIESETLKLWVANRSDVIIDFSNFNAGDNVYIVNRLGMREDGAGQSGRQLDEGDMIMQFRVQAGDVEDPSRIPDFMRRQPAIDFSEVRRERIWTFDYDSGLFTVNGELMDPNRADAKIEQGSAEIWTWRNTGDSWAHPVHTHMEEFQIFEVNGKPVEPFSFLDTKKDVVELGPGDEVKFFGRWRDFLGPYIMHCHNVVHEDHAMMVRWDLVEPGQGD,41.33333,1.6163003954188226,s^(-1),wildtype,SABIO, +train_WT_idx001118,train,kcat,esmc,5,WT,1118,1.1.1.2,Homo sapiens,glyceraldehyde,COc1ccccc1O,MSHKTISSLVAVFGLLVSPWTLAAIKEYHLNINEQQVNVTGKPLKRITVNGKFIAPLLEFEEGDEAVIHVHNQLKNQDTSLHWHGLLLLGLMDGVPGFNNFKGIAPNGDFVYRFKVKQNGTYWYHAHSKGQEQDGLYGPLVIYPKGKIPVAAHEKTDRDYVVMLSDFHDSSSDSIMKNLKKSAEYYQNRRETVSDVWKQVKAQGLKATWQDRSMWNQMRMLKTDMSDVTGYTFLVNGKTPQQNWTANFKAGDKVRLRFINASAMSFFDVRIPNLKMTVVSADGQPVKPVAIDEFRIGTAETYDVIVEPTQSNYQIEAESIDRSGFAIATLHDENTQAVGPIQMPAPRPRALLTMDDMGMSHGDGSNEHAGHQMNMQHDMSAMPEMKKETSQANHDHTMMKMDHDMKNMSSGEHDHSMMHMKHDMSAMSEMNHDMQVMSSSEHDHAMMNMNHEMPAQSENKPKKDEPVYGWANASTPAGMKALQYSDLQSLTPQPDTRVPERELVIRLGGNMERYIWTINGKKFSDTTPLQVKYGERIRLKFVNDSMMAHPMHLHGMFMQLENGQQAENLPNKHTIIVPPGKTVTALLTADALGEWAIHCHLLYHMSAGMMNKLIVAQVNDGQQPAQTQPTVQSENEKGASHAHH,37.5,1.5740312677277188,s^(-1),wildtype,SABIO, +train_WT_idx001119,train,kcat,esmc,5,WT,1119,1.1.1.2,Homo sapiens,nadph,Oc1cccc(O)c1O,MSHKTISSLVAVFGLLVSPWTLAAIKEYHLNINEQQVNVTGKPLKRITVNGKFIAPLLEFEEGDEAVIHVHNQLKNQDTSLHWHGLLLLGLMDGVPGFNNFKGIAPNGDFVYRFKVKQNGTYWYHAHSKGQEQDGLYGPLVIYPKGKIPVAAHEKTDRDYVVMLSDFHDSSSDSIMKNLKKSAEYYQNRRETVSDVWKQVKAQGLKATWQDRSMWNQMRMLKTDMSDVTGYTFLVNGKTPQQNWTANFKAGDKVRLRFINASAMSFFDVRIPNLKMTVVSADGQPVKPVAIDEFRIGTAETYDVIVEPTQSNYQIEAESIDRSGFAIATLHDENTQAVGPIQMPAPRPRALLTMDDMGMSHGDGSNEHAGHQMNMQHDMSAMPEMKKETSQANHDHTMMKMDHDMKNMSSGEHDHSMMHMKHDMSAMSEMNHDMQVMSSSEHDHAMMNMNHEMPAQSENKPKKDEPVYGWANASTPAGMKALQYSDLQSLTPQPDTRVPERELVIRLGGNMERYIWTINGKKFSDTTPLQVKYGERIRLKFVNDSMMAHPMHLHGMFMQLENGQQAENLPNKHTIIVPPGKTVTALLTADALGEWAIHCHLLYHMSAGMMNKLIVAQVNDGQQPAQTQPTVQSENEKGASHAHH,20.0,1.3010299956639813,s^(-1),wildtype,SABIO, +train_WT_idx001120,train,kcat,esmc,5,WT,1120,1.1.1.2,Homo sapiens,nadph,[Cu+2],MDRRGFNRRVLLGGVAATTSLSIAPEAVSAPESAGTAAAAGAAPAGGEVRRVTMYAERLAGGQMGYGLEKGKASIPGPLIELNEGDTLHVEFENTMDVPVSLHVHGLDYEISSDGTKQNKSHVEPGGTRTYTWRTHEPGRRADGTWRAGSAGYWHYHDHVVGTEHGTGGIRNGLYGPVIVRRKGDVLPDATHTIVFNDMTINNRPAHTGPNFEATVGDRVEIVMITHGEYYHTFHMHGHRWADNRTGMLTGPDDPSQVIDNKICGPADSFGFQIIAGEGVGAGAWMYHCHVQSHSDMGMVGLFLVKKPDGTIPGYDPQEHAH,6.6,0.8195439355418687,s^(-1),wildtype,SABIO, +train_WT_idx001122,train,kcat,esmc,5,WT,1122,1.1.1.2,Homo sapiens,nadph,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MNTRIPPGPGAVPMPSRRLFVQGLAAGGVVAGIAAVGVPQRALAAATAAPRLAGAPAVLSDTRIELAIGESLANFTGRTRPAITVNGSLPAPILRWREGQTVDLFVRNTLERHPTSIHWHGILLPANMDGVPGLSFNGIGPGETYHYHFELKQSGTYWYHSHSMFQEQAGLYGALIIDPAEPAPYHHDREHVILLSDWTDMDPGALFRRMKKLAEHDNYYKRTLPDFLRDVKRDGWSAALSDRGMWGRMRMTPTDISDINAHTYTYLMNGTAPAGNWTGLFRSGEKVLLRFINGASMTYFDVRIPGLKMTVVAADGQYIHPVSIDEFRIAPAETYDVLVEPTGQDAFTIFCQDMGRTGFAAGTLAVRHGLQAPIPAPDPRPLLTMSDMGHDMGSGGHGGHDMAAMKGMEGGCGASMGHDGDTASRAPKHPASERNNPLVDMQSSATEPKLDDPGIGLRDNGRQVLTYGAMRSLFEDPDGREPSREIELHLTGHMEKFSWSFDGIPFASAEPLRLNYGERMRIVLVNDTMMQHPIHLHGVWSDLENAQGEFQLRKHTIDMPPGTRRSYRVRADALGRWAYHCHLLYHMEAGMMREVRIEE,1.18,0.07188200730612537,s^(-1),wildtype,SABIO, +train_WT_idx001123,train,kcat,esmc,5,WT,1123,1.1.1.2,Homo sapiens,nadph,COc1cccc(OC)c1O,MNTRIPPGPGAVPMPSRRLFVQGLAAGGVVAGIAAVGVPQRALAAATAAPRLAGAPAVLSDTRIELAIGESLANFTGRTRPAITVNGSLPAPILRWREGQTVDLFVRNTLERHPTSIHWHGILLPANMDGVPGLSFNGIGPGETYHYHFELKQSGTYWYHSHSMFQEQAGLYGALIIDPAEPAPYHHDREHVILLSDWTDMDPGALFRRMKKLAEHDNYYKRTLPDFLRDVKRDGWSAALSDRGMWGRMRMTPTDISDINAHTYTYLMNGTAPAGNWTGLFRSGEKVLLRFINGASMTYFDVRIPGLKMTVVAADGQYIHPVSIDEFRIAPAETYDVLVEPTGQDAFTIFCQDMGRTGFAAGTLAVRHGLQAPIPAPDPRPLLTMSDMGHDMGSGGHGGHDMAAMKGMEGGCGASMGHDGDTASRAPKHPASERNNPLVDMQSSATEPKLDDPGIGLRDNGRQVLTYGAMRSLFEDPDGREPSREIELHLTGHMEKFSWSFDGIPFASAEPLRLNYGERMRIVLVNDTMMQHPIHLHGVWSDLENAQGEFQLRKHTIDMPPGTRRSYRVRADALGRWAYHCHLLYHMEAGMMREVRIEE,1.07,0.029383777685209663,s^(-1),wildtype,SABIO, +train_WT_idx001124,train,kcat,esmc,5,WT,1124,1.1.1.2,Homo sapiens,nadph,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MPDIFQQEARGWLRCGAPPFAGAVAGLTTKHGGESKGPFASLNMGLHVGDDRTVVVANRGRLAQWLSFPLERWVCCEQVHGADIRKVTKNERGNGAQDFATAVPGVDGLYTDEAEVLLALCFADCVPIYFVAPSAGLVGLAHAGWRGTAGGIAGHMVRLWQTREHIAPSDIYVAIGPAIGPCCYTVDDRVVDSLRPTLPPESPLPWRETSPGQYALDLKEANRLQLIAAGVPNSHIYVSERCTSCEEALFFSHRRDRGTTGRMLAFIGRREETA,1037.0,3.015778756389041,s^(-1),wildtype,SABIO, +train_WT_idx001125,train,kcat,esmc,5,WT,1125,1.1.1.2,Homo sapiens,nadph,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MQRRDFLKLTAAVSVASALPLWSRAVFAASRPALPIPTLLTADARNRIALTIQAGKTQFGALHATTWGYNGSLLGPALQLTQGKTITVDITNQLAEETTLHWHGLEVPGEVGGGPQGVIAPGATRTVSFTPTQRAATCWFHPHQHGTTGRQVAMGLAGLVLIEDEESGRLLLPKQWGIDDVPVIVQDKKFTAAGEIDYQLDVMSAAVGWFGDTLLTNGALYPEHAAPRGWLRLRLLNGCNARSLNFATSDKRPLYVVASDGGLLAEPVKVDELPVLMGERFEVLVDTSDGKPFDLVTLPVSQMGMAIAPFDKPQPVLRVQPLVIPASGKLLDTLATLPALPSLTGLTQRQLQLSMDPMLDRMGMQALMEKYGDQAMAGMDHGMMGHGGMGDMSNMHHGDMSDMSNMNHGAGRDHDMSSGKGFDFHNANRINGKAFDMNVPMFAAARGQYERWVISGKGDMMLHPFHIHGTQFRILSENGKPPAAHRSGWKDTVRVEGDVSEVLVKFDHPAPKEFAYMAHCHLLEHEDTGMMLGFTV,6640.0,3.8221680793680175,s^(-1),wildtype,SABIO, +train_WT_idx001126,train,kcat,esmc,5,WT,1126,1.1.1.2,Homo sapiens,nadph,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MQRRDFLKLTAAVSVASALPLWSRAVFAASRPALPIPTLLTADARNRIALTIQAGKTQFGALHATTWGYNGSLLGPALQLTQGKTITVDITNQLAEETTLHWHGLEVPGEVGGGPQGVIAPGATRTVSFTPTQRAATCWFHPHQHGTTGRQVAMGLAGLVLIEDEESGRLLLPKQWGIDDVPVIVQDKKFTAAGEIDYQLDVMSAAVGWFGDTLLTNGALYPEHAAPRGWLRLRLLNGCNARSLNFATSDKRPLYVVASDGGLLAEPVKVDELPVLMGERFEVLVDTSDGKPFDLVTLPVSQMGMAIAPFDKPQPVLRVQPLVIPASGKLLDTLATLPALPSLTGLTQRQLQLSMDPMLDRMGMQALMEKYGDQAMAGMDHGMMGHGGMGDMSNMHHGDMSDMSNMNHGAGRDHDMSSGKGFDFHNANRINGKAFDMNVPMFAAARGQYERWVISGKGDMMLHPFHIHGTQFRILSENGKPPAAHRSGWKDTVRVEGDVSEVLVKFDHPAPKEFAYMAHCHLLEHEDTGMMLGFTV,11.0,1.0413926851582251,s^(-1),wildtype,SABIO, +train_WT_idx001127,train,kcat,esmc,5,WT,1127,1.1.1.2,Homo sapiens,nadph,COc1cc(C=NN=Cc2cc(OC)c(O)c(OC)c2)cc(OC)c1O,MDRRKFIKTSLFSALGFSVGGLSLLSCGGGGTTGSSSGQGSGTLSKQSLNIPGYFLFPDGQRVSITAKWTTLEVIPGKSTDMLVYEIDNEYNPVIFLRKGQTFSADFVNNSGEDSIIHWHGFRAPWKSDGHPYYAVKDGETYSYPDFTIIDRSGTYFYHPHPHGRTGYQVYYGLAGMIIIEDEDEDNLKQALDLEYGVIDIPLIIQDKTFDSSGQLVYNPMGHMGFWGDTILVNLTPNPYMDVERKIYRFRILNGSNARPYRLALLRGNQRMRFWVIGVEGGLLDTPKEVNEILVAPGERIDILVDFRDASVNDVIKLYNFPHNLIGMGMIGMRMGMGMERGMGMGNGMNMDMGMADNSEFEVMEFRVTKDSAYDKSIPQRLSEVTPINTDGAQVQRITLGMRRMVFTINGETWEDGYANPQDINNPKVLFEQNNGDVVIIEYVNNTGMYHPMHIHGFQFQVLERSLGPLRATDLGWKDTVIVAPMETVRIAVDMSHPYNEHQIYLLHCHILEHHDEGMMVNYRVNA,0.55,-0.2596373105057561,s^(-1),wildtype,SABIO, +train_WT_idx001128,train,kcat,esmc,5,WT,1128,1.1.1.2,Homo sapiens,nadph,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MYNKVFTILIIIFSIIIIASNDTFAESKNDMMNMKEDKKNTMDMTNMKHHDERKKLNSSQGKNEIIFPEVAESKKDNNGYKNYTLKAQKGKTEFYKNNFSNTLGYNGNLLGPTLKLKKGDKVKIKLINNLDENTTFHWHGLEVNGKVDGGPSQVIKPGKEKTIKFEVNQDSATLWYHPHPSPNTAKQVYNGLSGLLYIEDSKKNNYPSNYGKNDLPIIIQDKTFVSKKLNYSKTKDEDGTQGDTVLVNGIVNPKLTAKEEKIRLRLLNGSNARDLNLKLSNNQSFEYIASDGGQLKNAKKLKEINLAPSERKEIVIDLSKMKGEKVSLVDNDKTVILPISNKEKSSNKSNTPKVSKKIKLEGMNDNVTINGNKFDPNRIDFTQKLNQKEVWEIENVKDKMGGMKHPFHIHGTQFKVLSVDGEKPPKDMRGKKDVISLEPGQKAKIEVVFKNTGTYMFHCHILEHEDNGMMGQIKVTN,6.87,0.8369567370595504,s^(-1),wildtype,SABIO, +train_WT_idx001129,train,kcat,esmc,5,WT,1129,1.1.1.2,Homo sapiens,nadph,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MFPGARILATLTLALHLLHGTHAAIGPIADMYIVNEDVSPDGFARSAVVARSVLATDPTPASVSVPGVLVQGNKGDNFQLNVRNQLSDSTMLKTTSIRWHGFFQSGSTWADGPAFVNQCPIAPGNSFLYDFNVPDQAGTFWYHSHLSTQYCDGLRGPFVVYDPSDPHLSLYDVDNADTVITLEDWYHVAAPQGAVLPTPDSTLINGKGRFAGGPTSPLAIINVESNKRYRFRLISMSCDPNFTFSIDGHSLQVIEADAVNIVPIVVDSIQIFAGQRYSFVLNANQAVDNYWIRANPNLGSTGFEGGINSAILRYAGATENDPATTSSTSTPLLETNLVPLENPGAPGPAVPGGADININLAMGFDFTNFEMTINGSPFKAPTAPVLLQILSGATPAASLLPSGSIYALEANKVVEISIPALAVGGPHPFHLHGHTFDVIRSAGSTTYNFDTPVRRDVVNTGIDANDNVTIRFVTDNPGPWFLHCGLAVVFAEDVASIKAPPAAWDDLCPIYDALSDSDRGGIA,0.01596667,-1.7967856506382023,s^(-1),wildtype,SABIO, +train_WT_idx001130,train,kcat,esmc,5,WT,1130,1.1.1.2,Homo sapiens,nadph,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MNLEKFVDELPIPEVAEPVKKNPRQTYYEIAMEEVFLKVHRDLPPTKLWTYNGSLPGPTIKANRNEKVKVKWMNKLPLKHFLPVDHTIHAGHHDEPEVKTVVHLHGGVTPASSDGYPEAWFSRDFEATGPFFEREVYEYPNHQQACTLWYHDHAMALTRLNVYAGLAGFYLISDAFEKSLELPKDEYDIPLMIMDRTFQEDGALFYPSRPNNTPEDSDLPDPSIVPFFCGETILVNGKVWPYLEVEPRKYRFRILNASNTRTYELHLDNDATILQIGSDGGFLPRPVHHQSFSIAPAERFDVIIDFSAYENQTIVLKNTAGCGQEVNPETDANIMQFKVTRPLKGRAAKTLRPIFKPLPPLRPSRADNERTLTLTGTQDKYGRPILLLDNQFWNDPVTENPRLGSVEVWNIVNPTRGTHPIHLHLVQFRVIDRRPFDTDIYQSTGEIVYTGPNEAPPLHEQGYKDTIQAHAGEVIRIIARFVPYSGRYVWHCHILEHEDYDMMRPMDII,50.3,1.7015679850559273,s^(-1),wildtype,SABIO, +train_WT_idx001131,train,kcat,esmc,5,WT,1131,1.1.1.2,Homo sapiens,nadph,COc1ccccc1O,MDRRTFSRRMLVGGAAAAATGVTSLSLGAVEASSAEKPPRTAPAGGVVRRLKMYAEKLPDGQLGYGFEKGKASIPGPLIELNEGDTVHIDFENLTDVDASLHVHGVDYDIANDGTRMNKSHVEPGGTRTYTWRTHAPGRRKDGTWEPGSAGYWHYHDHVVGTDHGTGGIRKGLYGPVVVRRKGDILPDQTCTVVFNDMMINNKTAHNSVNFEATVGDRLEFVMITHGEYYHTFHIHGHRWADNRTGLLTGPDDPSRVIDNKICGPADSFGLQIIAGERVGAGAWMYHCHVQSHSDMGMAGLLLIKKPDGTIPGYEPHHSTAGAEEEKTENGAGEKAAGAGGHQH,0.85,-0.07058107428570727,s^(-1),wildtype,SABIO, +train_WT_idx001132,train,kcat,esmc,5,WT,1132,1.1.1.2,Homo 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sapiens,benzaldehyde,OO,MRHFWLLPAVAGIAGAQCPYLSGEMSFTQEQDNAGDTIEVTEQPIDNTLYVNDTGSYMTTDFGTPISDQTSLKAGPRGPTLLEDFIFRQKLQRFDHERVPERVVHARGAGAYGTFKSYADWSNVTAADFLSANDKETPMFCRFSTVVGFRGSVDTARDVHGHACRFYTDEGNYDIVGINFAPFFIQDAIQFPDLVHAIKPMPNNEIPQAATAHTSAWDFFSQQSTALHSALWLMSGNGIPRSFRHMNGYGVHSFRFVAANGTSKVVRTPWKSQQGVASLVWDEAQAAAGKNSDYHRQDLYNAMPNGHYPKYELQAQIMDEADMLRFGFDLLDPTKLVPEEVVPYTPLGMMELNANPTNYFAEVEQAGFQPGHVVPGIDFTDDPLLQGRLFSYLDTQLTRHGGPNFEQIPVNRPRKPVHNNNRDGFGQQQIPTNNWAYTPNSMSNGYPMQANQTQGHGFFTAPYRYASGHLVRQTSPTFNDHWSQPAMFWNSLIPAEQQMVVNAIVFENSKVNSPHVRKNVVNQLNMVNNNLAVRVARGLGLDEPSPNPTYYTSNKTSNVGTFGKPLLSIEGLQVGFLASNSHPESIKQGQAMAAQFSAAGVDLNIVTEAYADGVNTTYALSDAIDFDALIIADGVQSLFASPALANQMNSTATSTLYPPARPFQILVDSFRYGKPVAAVGSGSVALKNAGIDSSRSGVYTGSSETTEKIAKEVLEGLYTFRFVDRFALDE,315000.0,5.498310553789601,s^(-1),wildtype,SABIO, +train_WT_idx001175,train,kcat,esmc,5,WT,1175,1.1.1.2,Homo sapiens,butanal,OO,MENKKLTAANGRPIADNQNSQTAGPRGPIMLQDPWLIEKLAHFDREVIPERRMHAKGSGAYGTFTVTHDITKYTRAAIFSQVGKQTECFVRFSTVAGERGAADAERDIRGFAMKFYTEEGNWDLVGNNTPVFFLRDPLKFPDLNHAVKRDPRNNMRSANNNWDFWTLLPEALHQVTITMSPRGIPASYRHMHGFGSHTYSFLNAENKRIWVKFHLKTMQGIKNLTDQEAEAIIAKDRESHQRDLYESIERGDFPKWKFQIQLMTEEEADNYRINPFDLTKVWPHKDFPLQDVGILELNRNPENYFAEVEQSAFNPMNIVEGIGFSPDKMLQGRLFSYGDAQRYRLGVNSEQIPVNKPRCPFHAFHRDGAMRVDGNYGSAKGYEPNSYGEWQDSPEKKEPPLKVHGDVFNYNEREYDDDYYSQPGDLFRLMPADEQQLLFENTARAMGDAELFIKQRHVRNCYKADPAYGTGVAQALGIDLEEALKE,380000.0,5.57978359661681,s^(-1),wildtype,SABIO, +train_WT_idx001176,train,kcat,esmc,5,WT,1176,1.1.1.2,Mycobacterium bovis,nadph,OO,MSQHNEKNPHQHQSPLHDSSEAKPGMDSLAPEDGSHRPAAEPTPPGAQPTAPGSLKAPDTRNEKLNSLEDVRKGSENYALTTNQGVRIADDQNSLRAGSRGPTLLEDFILREKITHFDHERIPERIVHARGSAAHGYFQPYKSLSDITKADFLSDPNKITPVFVRFSTVQGGAGSADTVRDIRGFATKFYTEEGIFDLVGNNTPIFFIQDAHKFPDFVHAVKPEPHWAIPQGQSAHDTFWDYVSLQPETLHNVMWAMSDRGIPRSYRTMEGFGIHTFRLINAEGKATFVRFHWKPLAGKASLVWDEAQKLTGRDPDFHRRELWEAIEAGDFPEYELGFQLIPEEDEFKFDFDLLDPTKLIPEELVPVQRVGKMVLNRNPDNFFAENEQAAFHPGHIVPGLDFTNDPLLQGRLFSYTDTQISRLGGPNFHEIPINRPTCPYHNFQRDGMHRMGIDTNPANYEPNSINDNWPRETPPGPKRGGFESYQERVEGNKVRERSPSFGEYYSHPRLFWLSQTPFEQRHIVDGFSFELSKVVRPYIRERVVDQLAHIDLTLAQAVAKNLGIELTDDQLNITPPPDVNGLKKDPSLSLYAIPDGDVKGRVVAILLNDEVRSADLLAILKALKAKGVHAKLLYSRMGEVTADDGTVLPIAATFAGAPSLTVDAVIVPCGNIADIADNGDANYYLMEAYKHLKPIALAGDARKFKATIKIADQGEEGIVEADSADGSFMDELLTLMAAHRVWSRIPKIDKIPA,151000.0,5.17897694729317,s^(-1),wildtype,SABIO, +train_WT_idx001178,train,kcat,esmc,5,WT,1178,1.1.1.2,Mycobacterium bovis,cinnamyl alcohol,OO,MTDRRNLTTNQGVPIGDNQNSMTAGLKGPTLLEDYVLIEKLAHFDRERVPERVVHARGAGAHGKFVTKKSMKKYTKAQFLQEEGTETEVFARFSTVIHGQHSPETLRDPRGFSVKFYTEEGNYDFVGNNLPVFFIRDAIKFPDVIHSLKPDPRTNIQDGNRYWDFFSLTPEATTMITYLFSDEGTPASYREIRGSSVHAFKWINEEGKTVYVKLRWVPKAGIVNLSTDQAAQIQAKEFNHASRDLYEAIENGDYPEWDLYVQVLDPKDLDNYDFNPLDATKDWFEDVFPYEHVGTMTLNRNPDNIFAETESVGFNPGVLVPGMLPSEDRVLQGRLFSYSDTQRHRVGPNYLQLPINSPKTPVDNNQRDGQMPFKQQTSSINYEPNSYDTEPKENPAYIEPEQEIRGDISGRLVAEKPNNFGHAKEVWKRYSDAERAALVKNIVDDWEGVREDIKIRNLRNFYQVEPEFAERVAAGTGINLAEHVIDLK,214000.0,5.330413773349191,s^(-1),wildtype,SABIO, +train_WT_idx001179,train,kcat,esmc,5,WT,1179,1.1.1.2,Mycobacterium bovis,1-butanol,OO,MNPSLNAFRPGRLLVAASLTASLLSLSVQAATLTRDNGAPVGDNQNSQTAGPNGSVLLQDVQLLQKLQRFDRERIPERVVHARGTGAHGEFVASADISDLSMAKVFRKGEKTPVFVRFSAVVHGNHSPETLRDPRGFATKFYTADGNWDLVGNNFPTFFIRDAIKFPDMVHAFKPDPRSNLDDDSRRFDFFSHVPEATRTLTLLYSNEGTPASYREMDGNSVHAYKLVNARGEVHYVKFHWKSLQGQKNLDPKQVAEVQGRDYSHMTNDLVSAIRKGDFPKWDLYIQVLKPEDLAKFDFDPLDATKIWPGIPERKIGQMVLNRNVDNFFQETEQVAMAPSNLVPGIEPSEDRLLQGRLFAYADTQMYRVGANGLGLPVNRPRSEVNTVNQDGALNAGHSTSGVNYQPSRLDPREEQASARYVRTPLSGTTQQAKIQREQNFKQTGELFRSYGKKDQADLIASLGGALAITDDESKYIMLSYFYKADSDYGTGLAKVAGADLQRVRQLAAKLQD,71000.0,4.8512583487190755,s^(-1),wildtype,SABIO, +train_WT_idx001181,train,kcat,esmc,5,WT,1181,1.1.1.2,Mycobacterium smegmatis,butanal,CC(O)=N[C@@H](Cc1c[nH]c2ccccc12)C(=N)O,MGFSPLISCSAMGALILSCLLLQASNSNAQLRPDFYFRTCPSVFNIIGDIIVDELRTDPRIAASLLRLHFHDCFVRGCDASILLDNSTSFRTEKDAAPNANSARGFGVIDRMKTSLERACPRTVSCADVLTIASQISVLLSGGPWWPVPLGRRDSVEAFFDLANTALPSPFFTLAQLKKAFADVGLNRPSDLVALSGGHTFGRAQCQFVTPRLYNFNGTNRPDPTLDPTYLVQLRALCPQNGNGTVLVNFDVVTPNTFDRQYYTNLRNGKGLIQSDQELFSTPGADTIPLVNLYSSNTFAFFGAFVDAMIRMGNLRPLTGTQGEIRQNCRVVNSRIRGMENDDGVVSSI,4.3,0.6334684555795865,s^(-1),wildtype,SABIO, +train_WT_idx001183,train,kcat,esmc,5,WT,1183,1.1.1.205,Homo sapiens,nad+,CC(O)=N[C@@H](Cc1c[nH]c2ccccc12)C(=N)O,MHSSSSLIKLGFLLLLLNVSLSHAQLSPSFYDKTCPQVFDIATNTIKTALRSDPRIAASILRLHFHDCFVNGCDASILLDNTTSFRTEKDAFGNARSARGFDVIDTMKAAVEKACPKTVSCADLLAIAAQKSVVLAGGPSWKVPSGRRDSLRGFMDLANDNLPGPSSTLQVLKDKFRNVGLDRPSDLVALSGGHTFGKNQCQFIMDRLYNFSNSGKPDPTLDKSYLSTLRKQCPRNGNLSVLVDFDLRTPTIFDNKYYVNLKENKGLIQSDQELFSSPDASDTIPLVRAYADGQGKFFDAFVEAMIRMGNLSPSTGKQGEIRLNCRVVNSKPKIMDVVDTNDFASSI,4.3,0.6334684555795865,s^(-1),wildtype,SABIO, +train_WT_idx001184,train,kcat,esmc,5,WT,1184,1.1.1.205,Homo sapiens,nad+,CC(O)=N[C@@H](Cc1c[nH]c2ccccc12)C(=N)O,QLRPDFYSRTCPSVFNIIKNVIVDELQTDPRIAASILRLHFHDCFVRGCDASILLDTSKSFRTEKDAAPNVNSARGFNVIDRMKTALERACPRTVSCADILTIASQISVLLSGGPSWAVPLGRRDSVEAFFDLANTALPSPFFTLAQLKKAFADVGLNRPSDLVALSGGHTFGRARCLFVTARLYNFNGTNRPDPTLNPSYLADLRRLCPRNGNGTVLVNFDVMTPNTFDNQFYTNLRNGKGLIQSDQELFSTPGADTIPLVNLYSSNTLSFFGAFADAMIRMGNLRPLTGTQGEIRQNCRVVNSR,4.3,0.6334684555795865,s^(-1),wildtype,SABIO, +train_WT_idx001185,train,kcat,esmc,5,WT,1185,1.1.1.205,Homo sapiens,nad+,CC(O)=N[C@@H](Cc1c[nH]c2ccccc12)C(=N)O,MHFSSSSTLFTCITLIPLVCLILHASLSDAQLTPTFYDNSCPNVSNIVRDTIVNELRSDPRIAASILRLHFHDCFVNGCDASILLDNTTSFRTEKDAFGNANSARGFPVIDRMKAAVESACPRTVSCADLLTIAAQQSVTLAGGPSWRVPLGRRDSLQAFLDLANANLPAPFFTLPQLKDSFRNVGLNRSSDLVALSGGHTFGKNQCRFIMDRLYNFSNTGLPDPTLNTTYLQTLRGLCPLNGNLSALVDFDLRTPTIFDNKYYVNLEEQKGLIQSDQELFSSPNATDTIPLVRSFANSTQTFFNAFVEAMDRMGNITPLTGTQGQIRLNCRVVNSNSLLHDMVEVVDFVSSM,4.3,0.6334684555795865,s^(-1),wildtype,SABIO, +train_WT_idx001186,train,kcat,esmc,5,WT,1186,1.1.1.205,Homo sapiens,nad+,CC(O)=N[C@@H](Cc1c[nH]c2ccccc12)C(=N)O,QLNATFYSGTCPNASAIVRSTIQQAFQSDTRIGASLIRLHFHDCFVDGCDASILLDDSGSIQSEKNAGPNANSARGFNVVDNIKTALENTCPGVVSCSDILALASEASVSLTGGPSWTVLLGRRDSLTANLAGANSAIPSPFEGLSNITSKFSAVGLNTNDLVALSGAHTFGRARCGVFNNRLFNFSGTNGPDPTLNSTLLSSLQQLCPQNGSASTITNLDLSTPDAFDNNYFANLQSNNGLLQSDQELFSTLGSATIAVVTSFASNQTLFFQAFAQSMINMGNISPLTGSNGEIRLDCKKVDGS,4.3,0.6334684555795865,s^(-1),wildtype,SABIO, +train_WT_idx001190,train,kcat,esmc,5,WT,1190,1.1.1.205,Homo sapiens,nad+,OO,MHSSSSLIKLGFLLLLLNVSLSHAQLSPSFYDKTCPQVFDIATNTIKTALRSDPRIAASILRLHFHDCFVNGCDASILLDNTTSFRTEKDAFGNARSARGFDVIDTMKAAVEKACPKTVSCADLLAIAAQKSVVLAGGPSWKVPSGRRDSLRGFMDLANDNLPGPSSTLQVLKDKFRNVGLDRPSDLVALSGGHTFGKNQCQFIMDRLYNFSNSGKPDPTLDKSYLSTLRKQCPRNGNLSVLVDFDLRTPTIFDNKYYVNLKENKGLIQSDQELFSSPDASDTIPLVRAYADGQGKFFDAFVEAMIRMGNLSPSTGKQGEIRLNCRVVNSKPKIMDVVDTNDFASSI,57.3,1.75815462196739,s^(-1),wildtype,SABIO, +train_WT_idx001191,train,kcat,esmc,5,WT,1191,1.1.1.205,Homo sapiens,nad+,OO,QLRPDFYSRTCPSVFNIIKNVIVDELQTDPRIAASILRLHFHDCFVRGCDASILLDTSKSFRTEKDAAPNVNSARGFNVIDRMKTALERACPRTVSCADILTIASQISVLLSGGPSWAVPLGRRDSVEAFFDLANTALPSPFFTLAQLKKAFADVGLNRPSDLVALSGGHTFGRARCLFVTARLYNFNGTNRPDPTLNPSYLADLRRLCPRNGNGTVLVNFDVMTPNTFDNQFYTNLRNGKGLIQSDQELFSTPGADTIPLVNLYSSNTLSFFGAFADAMIRMGNLRPLTGTQGEIRQNCRVVNSR,446.25,2.6495782291202494,s^(-1),wildtype,SABIO, +train_WT_idx001194,train,kcat,esmc,5,WT,1194,1.1.1.205,Homo sapiens,nad+,OO,MKTQTKVMGGHVLLTVFTLCMLCSAVRAQLSPDIYAKSCPNLLQIVRDQVKIALKAEIRMAASLIRLHFHDCFVNGCDASVLLDGTNSEKLAIPNVNSVRGFEVIDTIKAAVENACPGVVSCADILTLAARDSVYLSGGPQWRVALGRKDGLVANQSSANNLPSPFEPLDAIIAKFAAVGLNVTDVVALSGAHTFGQAKCDLFSNRLFNFTGAGTPDSTLETTLLSDLQTVCPIGGNGNKTAPLDRNSTDAFDNNYFKNLLEGKGLLSSDQILFSSDLAVNTTKRLVEAYSRSQYLFFRDFTCSMIRMGSLVNGASGEVRTNCRVIN,446.25,2.6495782291202494,s^(-1),wildtype,BRENDA, +train_WT_idx001196,train,kcat,esmc,5,WT,1196,1.1.1.205,Homo sapiens,imp,O=N[O-],MHSPSSTSFTWILITLGCLAFYASLSDAQLTPTFYDTSCPNVSNIVRDIIINELRSDPRITASILRLHFHDCFVNGCDASILLDNTTSFLTEKDALGNANSARGFPTVDRIKAAVERACPRTVSCADVLTIAAQQSVNLAGGPSWRVPLGRRDSLQAFLDLANANLPAPFFTLPQLKDAFAKVGLDRPSDLVALSGGHTFGKNQCRFIMDRLYNFSNTGLPDPTLNTTYLQTLRQQCPLNGNQSVLVDFDLRTPTVFDNKYYVNLKEQKGLIQSDQELFSSPNATDTIPLVRSFADGTQKFFNAFVEAMNRMGNITPLTGTQGEIRLNCRVVNSNSLLHDIVEVVDFVSSM,1.5,0.17609125905568124,s^(-1),wildtype,SABIO, +train_WT_idx001197,train,kcat,esmc,5,WT,1197,1.1.1.205,Homo sapiens,imp,O=N[O-],MHSSSSLIKLGFLLLLLNVSLSHAQLSPSFYDKTCPQVFDIATNTIKTALRSDPRIAASILRLHFHDCFVNGCDASILLDNTTSFRTEKDAFGNARSARGFDVIDTMKAAVEKACPKTVSCADLLAIAAQKSVVLAGGPSWKVPSGRRDSLRGFMDLANDNLPGPSSTLQVLKDKFRNVGLDRPSDLVALSGGHTFGKNQCQFIMDRLYNFSNSGKPDPTLDKSYLSTLRKQCPRNGNLSVLVDFDLRTPTIFDNKYYVNLKENKGLIQSDQELFSSPDASDTIPLVRAYADGQGKFFDAFVEAMIRMGNLSPSTGKQGEIRLNCRVVNSKPKIMDVVDTNDFASSI,1.5,0.17609125905568124,s^(-1),wildtype,SABIO, +train_WT_idx001198,train,kcat,esmc,5,WT,1198,1.1.1.205,Homo sapiens,imp,O=N[O-],QLRPDFYSRTCPSVFNIIKNVIVDELQTDPRIAASILRLHFHDCFVRGCDASILLDTSKSFRTEKDAAPNVNSARGFNVIDRMKTALERACPRTVSCADILTIASQISVLLSGGPSWAVPLGRRDSVEAFFDLANTALPSPFFTLAQLKKAFADVGLNRPSDLVALSGGHTFGRARCLFVTARLYNFNGTNRPDPTLNPSYLADLRRLCPRNGNGTVLVNFDVMTPNTFDNQFYTNLRNGKGLIQSDQELFSTPGADTIPLVNLYSSNTLSFFGAFADAMIRMGNLRPLTGTQGEIRQNCRVVNSR,1.5,0.17609125905568124,s^(-1),wildtype,BRENDA, +train_WT_idx001200,train,kcat,esmc,5,WT,1200,1.1.1.205,Homo sapiens,imp,O=N[O-],QLNATFYSGTCPNASAIVRSTIQQAFQSDTRIGASLIRLHFHDCFVDGCDASILLDDSGSIQSEKNAGPNANSARGFNVVDNIKTALENTCPGVVSCSDILALASEASVSLTGGPSWTVLLGRRDSLTANLAGANSAIPSPFEGLSNITSKFSAVGLNTNDLVALSGAHTFGRARCGVFNNRLFNFSGTNGPDPTLNSTLLSSLQQLCPQNGSASTITNLDLSTPDAFDNNYFANLQSNNGLLQSDQELFSTLGSATIAVVTSFASNQTLFFQAFAQSMINMGNISPLTGSNGEIRLDCKKVDGS,1.5,0.17609125905568124,s^(-1),wildtype,BRENDA, +train_WT_idx001201,train,kcat,esmc,5,WT,1201,1.1.1.205,Saccharomyces cerevisiae,imp,O=N[O-],MKTQTKVMGGHVLLTVFTLCMLCSAVRAQLSPDIYAKSCPNLLQIVRDQVKIALKAEIRMAASLIRLHFHDCFVNGCDASVLLDGTNSEKLAIPNVNSVRGFEVIDTIKAAVENACPGVVSCADILTLAARDSVYLSGGPQWRVALGRKDGLVANQSSANNLPSPFEPLDAIIAKFAAVGLNVTDVVALSGAHTFGQAKCDLFSNRLFNFTGAGTPDSTLETTLLSDLQTVCPIGGNGNKTAPLDRNSTDAFDNNYFKNLLEGKGLLSSDQILFSSDLAVNTTKRLVEAYSRSQYLFFRDFTCSMIRMGSLVNGASGEVRTNCRVIN,1.5,0.17609125905568124,s^(-1),wildtype,SABIO, +train_WT_idx001202,train,kcat,esmc,5,WT,1202,1.1.1.205,Saccharomyces cerevisiae,h2o,OO,MASKLVLVSCLLVAFWFCAIEAQTKPPIVNGLSWTFYKSSCPKVESIIQKELKKLFKKDVEQAAGLLRLHFHDCFVLGCDGSVLLNGSAGGPSEQSELPNLSLRKQAFKIVNDLRALVHKECGPVVSCSDIVAIAARDSVVLTGGPKYDVPLGRRDGVKFAEVNATFEHLVGPTANVTTILAKLARKGLDTTDAVSLSGGHTIGIGHCTSFTERLYPSQDPTLDKTFANNLKRTCPNVNTENSTFLDLRTPNEFDNRYYVDLMNRQGLFTSDQDLYTDKRTRQIVIDFAVNQTLFYEKFIIGMIKMGQLEVVTGNQGEIRNDCSFRNSDNYLVSVTDEESGSSSELR,102.0,2.0086001717619175,s^(-1),wildtype,SABIO, +train_WT_idx001203,train,kcat,esmc,5,WT,1203,1.1.1.205,Saccharomyces cerevisiae,imp,OO,MLHASFSNAQLTPTFYDNSCPNVSNIVRDIIINELRSDPSIAASILRLHFHDCFVNGCDASILLDNTTSFRTEKDAFGNANSARGFPVVDRIKAAVERACPRTVSCADVLTIAAQQSVNLAGGPSWRVPLGRRDSRQAFLDLANANLPAPSFTLPELKAAFANVGLNRPSDLVALSGGHTFGKNQCRFIMDRLYNFSNTGLPDPTLNTTYLQTLRQQCPRNGNQSVLVDFDLRTPTVFDNKYYVNLKEQKGLIQSDQELFSSPNATDTIPLVRSYADGTQTFFNAFVEAMNRMGNITPLTGTQGEIRLNCRVVNSNSLLHDIVEVVDFVSSM,302.5,2.4807253789884878,s^(-1),wildtype,SABIO, +train_WT_idx001204,train,kcat,esmc,5,WT,1204,1.1.1.205,Saccharomyces cerevisiae,h2o,N[C@@H](CO)Cc1ccc(O)cc1,MHSPSSTSFTWILITLGCLAFYASLSDAQLTPTFYDTSCPNVSNIVRDIIINELRSDPRITASILRLHFHDCFVNGCDASILLDNTTSFLTEKDALGNANSARGFPTVDRIKAAVERACPRTVSCADVLTIAAQQSVNLAGGPSWRVPLGRRDSLQAFLDLANANLPAPFFTLPQLKDAFAKVGLDRPSDLVALSGGHTFGKNQCRFIMDRLYNFSNTGLPDPTLNTTYLQTLRQQCPLNGNQSVLVDFDLRTPTVFDNKYYVNLKEQKGLIQSDQELFSSPNATDTIPLVRSFADGTQKFFNAFVEAMNRMGNITPLTGTQGEIRLNCRVVNSNSLLHDIVEVVDFVSSM,402.0,2.60422605308447,s^(-1),wildtype,SABIO, +train_WT_idx001205,train,kcat,esmc,5,WT,1205,1.1.1.205,Tritrichomonas foetus,3-acetylpyridine-adenine dinucleotide,N[C@@H](CO)Cc1ccc(O)cc1,MLHASFSNAQLTPTFYDNSCPNVSNIVRDIIINELRSDPSIAASILRLHFHDCFVNGCDASILLDNTTSFRTEKDAFGNANSARGFPVVDRIKAAVERACPRTVSCADVLTIAAQQSVNLAGGPSWRVPLGRRDSRQAFLDLANANLPAPSFTLPELKAAFANVGLNRPSDLVALSGGHTFGKNQCRFIMDRLYNFSNTGLPDPTLNTTYLQTLRQQCPRNGNQSVLVDFDLRTPTVFDNKYYVNLKEQKGLIQSDQELFSSPNATDTIPLVRSYADGTQTFFNAFVEAMNRMGNITPLTGTQGEIRLNCRVVNSNSLLHDIVEVVDFVSSM,402.0,2.60422605308447,s^(-1),wildtype,SABIO, +train_WT_idx001206,train,kcat,esmc,5,WT,1206,1.1.1.205,Toxoplasma gondii,nad+,OO,MPVDLSTTLSWKSATGEAATMLDELQPNILKAHVRDRLTVLFLGFGDAAEARTFLNGLSGLMKSARTHLQEVEAHKLTKAVGTPYLGVGLTAHGYATLGVTAPADPSFTAGAKAAVEKLADPAVTEWEGHYQQTIDAVLLLGDATAGPVRTLRRQVEALRPASVTVVGEESGLGLANANGDGIEHFGYVDGRSQPLFLTEDVDAERDTTDGVNDWDPSAPLEQVLVPDPAAPDPTVHFGSYFVFRKLEQNVRLFKEAERDLAHDLGLRGEDRERAGAMLVGRFEDGTPLTAQSAPGSHHPVGNDFSYDSDKLGQKCPFHAHIRKTNPRGSGGAEAPEEERKHLMARRGQTYGRRHDDPNADLPPRLRPAKDVGLLFMAFNSNLGNQFEFTQQIWANNPAFPFPPDGSQPGLDPVIGQGARAPQKYAPEWGHNNVAEATDPIPQAVTMKGGEYFFMPSLAFLRSL,68.0,1.8325089127062364,s^(-1),wildtype,SABIO, +train_WT_idx001207,train,kcat,esmc,5,WT,1207,1.1.1.205,Toxoplasma gondii,nad+,CCn1c(=NN=c2sc3cc(S(=O)(=O)O)ccc3n2CC)sc2cc(S(=O)(=O)O)ccc21,MHFSSSSTLFTCITLIPLVCLILHASLSDAQLTPTFYDNSCPNVSNIVRDTIVNELRSDPRIAASILRLHFHDCFVNGCDASILLDNTTSFRTEKDAFGNANSARGFPVIDRMKAAVESACPRTVSCADLLTIAAQQSVTLAGGPSWRVPLGRRDSLQAFLDLANANLPAPFFTLPQLKDSFRNVGLNRSSDLVALSGGHTFGKNQCRFIMDRLYNFSNTGLPDPTLNTTYLQTLRGLCPLNGNLSALVDFDLRTPTIFDNKYYVNLEEQKGLIQSDQELFSSPNATDTIPLVRSFANSTQTFFNAFVEAMDRMGNITPLTGTQGQIRLNCRVVNSNSLLHDMVEVVDFVSSM,45.5,1.6580113966571124,s^(-1),wildtype,SABIO, +train_WT_idx001208,train,kcat,esmc,5,WT,1208,1.1.1.205,Cryptosporidium parvum,imp,OO,MVSQETIKHVKDLIAENEIFVASKTYCPYCHAALNTLFEKLKVPRSKVLVLQLNDMKEGADIQAALYEINGQRTVPNIYINGKHIGGNDDLQELRETGELEELLEPILAN,47.1,1.6730209071288962,s^(-1),wildtype,SABIO, +train_WT_idx001209,train,kcat,esmc,5,WT,1209,1.1.1.205,Cryptosporidium parvum,3-acetylpyridine-adenine dinucleotide,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MVSQETIKHVKDLIAENEIFVASKTYCPYCHAALNTLFEKLKVPRSKVLVLQLNDMKEGADIQAALYEINGQRTVPNIYINGKHIGGNDDLQELRETGELEELLEPILAN,2.9,0.4623979978989561,s^(-1),wildtype,SABIO, +train_WT_idx001212,train,kcat,esmc,5,WT,1212,1.1.1.205,Borrelia burgdorferi,nad+,CC(C)(OO)c1ccccc1,METNFSFDSNLIVIIIITLFATRIIAKRFLSTPKMVSQETVAHVKDLIGQKEVFVAAKTYCPYCKATLSTLFQELNVPKSKALVLELDEMSNGSEIQDALEEISGQKTVPNVYINGKHIGGNSDLETLKKNGKLAEILKPVFQ,12.9,1.110589710299249,s^(-1),wildtype,SABIO, +train_WT_idx001213,train,kcat,esmc,5,WT,1213,1.1.1.205,Escherichia coli,nad+,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MCAARLSAAAQSTVYAFSARPLTGGEPVSLGSLRGKVLLIENVASLUGTTIRDYTEMNDLQKRLGPRGLVVLGFPCNQFGHQENGKNEEILNSLKYVRPGGGFEPNFTLFEKCEVNGEKAHPLFTFLRNALPTPSDDPTALMTDPKYIIWSPVCRNDIAWNFEKFLVGPDGVPVRRYSRRFRTIDIEPDIETLLSQQSGNS,81000.0,4.9084850188786495,s^(-1),wildtype,SABIO, +train_WT_idx001214,train,kcat,esmc,5,WT,1214,1.1.1.205,Homo sapiens,nad+,OO,MCAARLSAAAQSTVYAFSARPLTGGEPVSLGSLRGKVLLIENVASLUGTTIRDYTEMNDLQKRLGPRGLVVLGFPCNQFGHQENGKNEEILNSLKYVRPGGGFEPNFTLFEKCEVNGEKAHPLFTFLRNALPTPSDDPTALMTDPKYIIWSPVCRNDIAWNFEKFLVGPDGVPVRRYSRRFRTIDIEPDIETLLSQQSGNS,118000.0,5.071882007306125,s^(-1),wildtype,SABIO, +train_WT_idx001215,train,kcat,esmc,5,WT,1215,1.1.1.205,Homo sapiens,nad+,OCc1ccccc1,VPGGLXPPPEYVGPKLVNDADHPWEPLRPGDIRGPCPGLNTLASHGYLPRNGVATPAQIINAIVEGFNFNYEGAVFVTYFAHIVDGNLVTDLLSIGGKTNLTGEDTGAPAIIGGLNTHSVFEGDASMTRDDFHFGDNHSFNQTLFDQFVEYSNTYGGGFYNQEVAGHLRRRRIEQSIATNPEFDFTSPRFFTAFAESSFPYSFFVDGRITERPGGLSMENATLFFRDHKMPDDFWRNVNGEMTFTGTPDPNSAPSNLALGH,176.0,2.24551266781415,s^(-1),wildtype,SABIO, +train_WT_idx001216,train,kcat,esmc,5,WT,1216,1.1.1.205,Homo sapiens,nad+,c1ccc2ccccc2c1,VPGGLXPPPEYVGPKLVNDADHPWEPLRPGDIRGPCPGLNTLASHGYLPRNGVATPAQIINAIVEGFNFNYEGAVFVTYFAHIVDGNLVTDLLSIGGKTNLTGEDTGAPAIIGGLNTHSVFEGDASMTRDDFHFGDNHSFNQTLFDQFVEYSNTYGGGFYNQEVAGHLRRRRIEQSIATNPEFDFTSPRFFTAFAESSFPYSFFVDGRITERPGGLSMENATLFFRDHKMPDDFWRNVNGEMTFTGTPDPNSAPSNLALGH,15.0,1.1760912590556813,s^(-1),wildtype,SABIO, +train_WT_idx001217,train,kcat,esmc,5,WT,1217,1.1.1.205,Homo sapiens,nad+,OO,MKYFPLFPTLVFAARVVAFPAYASLAGLSQQELDAIIPTLEAREPGLPPGPLENSSAKLVNDEAHPWKPLRPGDIRGPCPGLNTLASHGYLPRNGVATPVQIINAVQEGLNFDNQAAVFATYAAHLVDGNLITDLLSIGRKTRLTGPDPPPPASVGGLNEHGTFEGDASMTRGDAFFGNNHDFNETLFEQLVDYSNRFGGGKYNLTVAGELRFKRIQDSIATNPNFSFVDFRFFTAYGETTFPANLFVDGRRDDGQLDMDAARSFFQFSRMPDDFFRAPSPRSGTGVEVVIQAHPMQPGRNVGKINSYTVDPTSSDFSTPCLMYEKFVNITVKSLYPNPTVQLRKALNTNLDFFFQGVAAGCTQVFPYGRD,286.5,2.457124626303409,s^(-1),wildtype,BRENDA, +train_WT_idx001220,train,kcat,esmc,5,WT,1220,1.1.1.206,Datura stramonium,tropinone,Cc1ccc2c(C[C@H](N)C(=O)O)c[nH]c2c1,MPVDKNLRDLEPGIHTDLEGRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQHQTSELWLKLLAHELRAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVLETLTPSEYMGFRDVLGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAGQARLREVLEAPSLYEEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPVFERIYENTDRYWREYSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTGGSSGVGFLQQALALTFFPELFDVRTSVGVDNRPPQGSADAGKR,41.0,1.6127838567197355,s^(-1),wildtype,SABIO, +train_WT_idx001221,train,kcat,esmc,5,WT,1221,1.1.1.206,Datura stramonium,tropinone,O=O,MPVDKNLRDLEPGIHTDLEGRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQHQTSELWLKLLAHELRAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVLETLTPSEYMGFRDVLGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAGQARLREVLEAPSLYEEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPVFERIYENTDRYWREYSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTGGSSGVGFLQQALALTFFPELFDVRTSVGVDNRPPQGSADAGKR,19.495,1.2899232395240046,s^(-1),wildtype,BRENDA, +train_WT_idx001222,train,kcat,esmc,5,WT,1222,1.1.1.206,Cochlearia officinalis,nadph,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MPVDKNLRDLEPGIHTDLEGRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQHQTSELWLKLLAHELRAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVLETLTPSEYMGFRDVLGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAGQARLREVLEAPSLYEEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPVFERIYENTDRYWREYSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTGGSSGVGFLQQALALTFFPELFDVRTSVGVDNRPPQGSADAGKR,21.7,1.3364597338485296,s^(-1),wildtype,SABIO, +train_WT_idx001223,train,kcat,esmc,5,WT,1223,1.1.1.209,Mus musculus,pregnanediol,N[C@@H](Cc1c[nH]c2ccc(F)cc12)C(=O)O,MPVDKNLRDLEPGIHTDLEGRLTYGGYLRLDQLLSAQQPLSEPAHHDEMLFIIQHQTSELWLKLLAHELRAAIVHLQRDEVWQCRKVLARSKQVLRQLTEQWSVLETLTPSEYMGFRDVLGPSSGFQSLQYRYIEFLLGNKNPQMLQVFAYDPAGQARLREVLEAPSLYEEFLRYLARFGHAIPQQYQARDWTAAHVADDTLRPVFERIYENTDRYWREYSLCEDLVDVETQFQLWRFRHMRTVMRVIGFKRGTGGSSGVGFLQQALALTFFPELFDVRTSVGVDNRPPQGSADAGKR,2.4,0.38021124171160603,s^(-1),wildtype,SABIO, +train_WT_idx001224,train,kcat,esmc,5,WT,1224,1.1.1.209,Mus musculus,pregnanediol,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MSGCPFLGNNFGYTFKKLPVEGSEEDKSQTGVNRASKGGLIYGNYLHLEKVLNAQELQSETKGNKIHDEHLFIITHQAYELWFKQILWELDSVREIFQNGHVRDERNMLKVVSRMHRVSVILKLLVQQFSILETMTALDFNDFREYLSPASGFQSLQFRLLENKIGVLQNMRVPYNRRHYRDNFKGEENELLLKSEQEKTLLELVEAWLERTPGLEPHGFNFWGKLEKNITRGLEEEFIRIQAKEESEEKEEQVAEFQKQKEVLLSLFDEKRHEHLLSKGERRLSYRALQGALMIYFYREEPRFQVPFQLLTSLMDIDSLMTKWRYNHVCMVHRMLGSKAGTGGSSGYHYLRSTVSDRYKVFVDLFNLSTYLIPRHWIPKMNPTIHKFLYTAEYCDSSYFSSDESD,1.071,0.029789470831855614,s^(-1),wildtype,SABIO, +train_WT_idx001225,train,kcat,esmc,5,WT,1225,1.1.1.209,Mus musculus,3alpha-hydroxy-5beta-cholanate,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MLTVFSFCSYCVIRLPVCNRRKTAARGANPDPNSQPQLPRYRNGHPFSSVAVLISSLWRPNTLYPTPATDKRIPTHTYTHTHMQISIFLSLSLFSLVRSTIIHQESHVQLTPCPAHDGDTRRRISMSTSSDYGTGAPPASAVAAVADLCHIPVHHTQAPSKQADPPAPIKEEPAGPEEVVDSITPATEGELNYGSYLQLDRLLSSQTLQSRGPDGNPVHDEHLFIVIHQAYELWFKQILFELDSVLDVFKAGFVDEAKMRLLAARLQRINVIMNLLVDQISVLDTMTPRDFFSFRSFLGTASGFQSVQFRILENKIGVKKSLRIRYHSDDYKAALSGPDLKAVQDSEEQPSLFAMIESWLARTPGLKDGDFDFWTQFQANLHESWRAAWQRIEAEPNAHLQESMRAAQKETEAQFERIFDEDVHANELLKGNRRFSYPAFKALFFISFYRDFPRFHLAYDVLNQLEVLDKHLQKWRLNHVNLVQRMLGTKAGSGGSSGYHYLRSTLSDRYKVFLDLYNLSTYLVDDDCIPALPPHVKKLLNVPPES,8.513333,0.9300996212032512,s^(-1),wildtype,SABIO, +train_WT_idx001226,train,kcat,esmc,5,WT,1226,1.1.1.209,Mus musculus,3alpha-hydroxy-5beta-cholanate,O=O,MFSAGHKIKGTVVLMPKNELEVNPDGSAVDNLNAFLGRSVSLQLISATKADAHGKGKVGKDTFLEGINTSLPTLGAGESAFNIHFEWDGSMGIPGAFYIKNYMQVEFFLKSLTLEAISNQGTIRFVCNSWVYNTKLYKSVRIFFANHTYVPSETPAPLVSYREEELKSLRGNGTGERKEYDRIYDYDVYNDLGNPDKSEKLARPVLGGSSTFPYPRRGRTGRGPTVTDPNTEKQGEVFYVPRDENLGHLKSKDALEIGTKSLSQIVQPAFESAFDLKSTPIEFHSFQDVHDLYEGGIKLPRDVISTIIPLPVIKELYRTDGQHILKFPQPHVVQVSQSAWMTDEEFAREMIAGVNPCVIRGLEEFPPKSNLDPAIYGDQSSKITADSLDLDGYTMDEALGSRRLFMLDYHDIFMPYVRQINQLNSAKTYATRTILFLREDGTLKPVAIELSLPHSAGDLSAAVSQVVLPAKEGVESTIWLLAKAYVIVNDSCYHQLMSHWLNTHAAMEPFVIATHRHLSVLHPIYKLLTPHYRNNMNINALARQSLINANGIIETTFLPSKYSVEMSSAVYKNWVFTDQALPADLIKRGVAIKDPSTPHGVRLLIEDYPYAADGLEIWAAIKTWVQEYVPLYYARDDDVKNDSELQHWWKEAVEKGHGDLKDKPWWPKLQTLEDLVEVCLIIIWIASALHAAVNFGQYPYGGLIMNRPTASRRLLPEKGTPEYEEMINNHEKAYLRTITSKLPTLISLSVIEILSTHASDEVYLGQRDNPHWTSDSKALQAFQKFGNKLKEIEEKLVRRNNDPSLQGNRLGPVQLPYTLLYPSSEEGLTFRGIPNSISI,230.0,2.361727836017593,s^(-1),wildtype,SABIO, +train_WT_idx001227,train,kcat,esmc,5,WT,1227,1.1.1.209,Mus musculus,epitestosterone,Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1,MFSAGHKIKGTVVLMPKNELEVNPDGSAVDNLNAFLGRSVSLQLISATKADAHGKGKVGKDTFLEGINTSLPTLGAGESAFNIHFEWDGSMGIPGAFYIKNYMQVEFFLKSLTLEAISNQGTIRFVCNSWVYNTKLYKSVRIFFANHTYVPSETPAPLVSYREEELKSLRGNGTGERKEYDRIYDYDVYNDLGNPDKSEKLARPVLGGSSTFPYPRRGRTGRGPTVTDPNTEKQGEVFYVPRDENLGHLKSKDALEIGTKSLSQIVQPAFESAFDLKSTPIEFHSFQDVHDLYEGGIKLPRDVISTIIPLPVIKELYRTDGQHILKFPQPHVVQVSQSAWMTDEEFAREMIAGVNPCVIRGLEEFPPKSNLDPAIYGDQSSKITADSLDLDGYTMDEALGSRRLFMLDYHDIFMPYVRQINQLNSAKTYATRTILFLREDGTLKPVAIELSLPHSAGDLSAAVSQVVLPAKEGVESTIWLLAKAYVIVNDSCYHQLMSHWLNTHAAMEPFVIATHRHLSVLHPIYKLLTPHYRNNMNINALARQSLINANGIIETTFLPSKYSVEMSSAVYKNWVFTDQALPADLIKRGVAIKDPSTPHGVRLLIEDYPYAADGLEIWAAIKTWVQEYVPLYYARDDDVKNDSELQHWWKEAVEKGHGDLKDKPWWPKLQTLEDLVEVCLIIIWIASALHAAVNFGQYPYGGLIMNRPTASRRLLPEKGTPEYEEMINNHEKAYLRTITSKLPTLISLSVIEILSTHASDEVYLGQRDNPHWTSDSKALQAFQKFGNKLKEIEEKLVRRNNDPSLQGNRLGPVQLPYTLLYPSSEEGLTFRGIPNSISI,0.81,-0.09151498112135023,s^(-1),wildtype,SABIO, +train_WT_idx001228,train,kcat,esmc,5,WT,1228,1.1.1.209,Mus musculus,nadph,CCCCC/C=C\C/C=C\CCCCCCCC(=O)[O-],MFSAGHKIKGTVVLMPKNELEVNPDGSAVDNLNAFLGRSVSLQLISATKADAHGKGKVGKDTFLEGINTSLPTLGAGESAFNIHFEWDGSMGIPGAFYIKNYMQVEFFLKSLTLEAISNQGTIRFVCNSWVYNTKLYKSVRIFFANHTYVPSETPAPLVSYREEELKSLRGNGTGERKEYDRIYDYDVYNDLGNPDKSEKLARPVLGGSSTFPYPRRGRTGRGPTVTDPNTEKQGEVFYVPRDENLGHLKSKDALEIGTKSLSQIVQPAFESAFDLKSTPIEFHSFQDVHDLYEGGIKLPRDVISTIIPLPVIKELYRTDGQHILKFPQPHVVQVSQSAWMTDEEFAREMIAGVNPCVIRGLEEFPPKSNLDPAIYGDQSSKITADSLDLDGYTMDEALGSRRLFMLDYHDIFMPYVRQINQLNSAKTYATRTILFLREDGTLKPVAIELSLPHSAGDLSAAVSQVVLPAKEGVESTIWLLAKAYVIVNDSCYHQLMSHWLNTHAAMEPFVIATHRHLSVLHPIYKLLTPHYRNNMNINALARQSLINANGIIETTFLPSKYSVEMSSAVYKNWVFTDQALPADLIKRGVAIKDPSTPHGVRLLIEDYPYAADGLEIWAAIKTWVQEYVPLYYARDDDVKNDSELQHWWKEAVEKGHGDLKDKPWWPKLQTLEDLVEVCLIIIWIASALHAAVNFGQYPYGGLIMNRPTASRRLLPEKGTPEYEEMINNHEKAYLRTITSKLPTLISLSVIEILSTHASDEVYLGQRDNPHWTSDSKALQAFQKFGNKLKEIEEKLVRRNNDPSLQGNRLGPVQLPYTLLYPSSEEGLTFRGIPNSISI,309.665,2.490892121837754,s^(-1),wildtype,SABIO, +train_WT_idx001230,train,kcat,esmc,5,WT,1230,1.1.1.209,Mus musculus,"5beta-pregnane-3,20-dione",O=[N+]([O-])c1ccc(O)c(O)c1,MSNEIPKPVAPAPDILRCAYAELVVTDLAKSRNFYVDVLGLHVSYEDENQIYLRSFEEFIHHNLVLTKGPVAALKAMAFRVRTPEDVDKAEAYYQELGCRTERRKDGFVKGIGDALRVEDPLGFPYEFFFETTHVERLHMRYDLYSAGELVRLDHFNQVTPDVPRGRKYLEDLGFRVTEDIQDDEGTTYAAWMHRKGTVHDTALTGGNGPRLHHVAFSTHEKHNIIQICDKMGALRISDRIERGPGRHGVSNAFYLYILDPDNHRIEIYTQDYYTGDPDNPTITWNVHDNQRRDWWGNPVVPSWYTEASKVLDLDGNVQEIIERTDDSELEVTIGADGFSFTRAGDEDGSYHGQASKGFKLGNQL,0.4,-0.3979400086720376,s^(-1),wildtype,SABIO, +train_WT_idx001231,train,kcat,esmc,5,WT,1231,1.1.1.209,Mus musculus,"5beta-pregnane-3,20-dione",O=C(O)Cc1ccc(O)c(O)c1,MSNEIPKPVAPAPDILRCAYAELVVTDLAKSRNFYVDVLGLHVSYEDENQIYLRSFEEFIHHNLVLTKGPVAALKAMAFRVRTPEDVDKAEAYYQELGCRTERRKDGFVKGIGDALRVEDPLGFPYEFFFETTHVERLHMRYDLYSAGELVRLDHFNQVTPDVPRGRKYLEDLGFRVTEDIQDDEGTTYAAWMHRKGTVHDTALTGGNGPRLHHVAFSTHEKHNIIQICDKMGALRISDRIERGPGRHGVSNAFYLYILDPDNHRIEIYTQDYYTGDPDNPTITWNVHDNQRRDWWGNPVVPSWYTEASKVLDLDGNVQEIIERTDDSELEVTIGADGFSFTRAGDEDGSYHGQASKGFKLGNQL,10.0,1.0,s^(-1),wildtype,BRENDA, +train_WT_idx001232,train,kcat,esmc,5,WT,1232,1.1.1.209,Mus musculus,nadp+,O=C(O)CCc1cccc([O-])c1O,MHAYLHCLSHSPLVGYVDPAQEVLDEVNGVIASARERIAAFSPELVVLFAPDHYNGFFYDVMPPFCLGVGATAIGDFGSAAGELPVPVELAEACAHAVMKSGIDLAVSYCMQVDHGFAQPLEFLLGGLDKVPVLPVFINGVATPLPGFQRTRMLGEAIGRFTSTLNKRVLFLGSGGLSHQPPVPELAKADAHMRDRLLGSGKDLPASERELRQQRVISAAEKFVEDQRTLHPLNPIWDNQFMTLLEQGRIQELDAVSNEELSAIAGKSTHEIKTWVAAFAAISAFGNWRSEGRYYRPIPEWIAGFGSLSARTEN,29.0,1.462397997898956,s^(-1),wildtype,SABIO, +train_WT_idx001233,train,kcat,esmc,5,WT,1233,1.1.1.209,Mus musculus,nadp+,[Fe+2],MAEAVLRVARRQLSQRGGSGAPILLRQMFEPVSCTFTYLLGDRESREAVLIDPVLETAPRDAQLIKELGLRLLYAVNTHCHADHITGSGLLRSLLPGCQSVISRLSGAQADLHIEDGDSIRFGRFALETRASPGHTPGCVTFVLNDHSMAFTGDALLIRGCGRTDFQQGCAKTLYHSVHEKIFTLPGDCLIYPAHDYHGFTVSTVEEERTLNPRLTLSCEEFVKIMGNLNLPKPQQIDFAVPANMRCGVQTPTA,104.0,2.0170333392987803,s^(-1),wildtype,SABIO, +train_WT_idx001234,train,kcat,esmc,5,WT,1234,1.1.1.209,Mus musculus,nadp+,Oc1ccccc1O,MKKGVLRPGHIQLRVLNLESALAHYRDLLGLIEVDRDDFGRVYLKAWTEVDKFSLVLREADEPGMDFMGFKVVDEDALRQLERDLMAYGCAVEQLPAGELNSCGRRVRFQAPSGHHFELYADKEYTGKWGVNEVNPEAWPRDLKGMAAVRFDHALMYGDELPATYDLFTKVLGFYLAEQVLDENGTRVAQFLSLSTKAHDVAFIHHPEKGRLHHVSFHLETWEDVLRAADLISMTDTSIDIGPTRHGLTHGKTIYFFDPSGNRNEVFCGGDYNYPDHKPVTWTTDQLGKAIFYHDRILNERFMTVLT,200.0,2.3010299956639813,s^(-1),wildtype,SABIO, +train_WT_idx001235,train,kcat,esmc,5,WT,1235,1.1.1.209,Mus musculus,nadp+,O=[N+]([O-])c1ccc(O)c(O)c1,MKKGVLRPGHIQLRVLNLESALAHYRDLLGLIEVDRDDFGRVYLKAWTEVDKFSLVLREADEPGMDFMGFKVVDEDALRQLERDLMAYGCAVEQLPAGELNSCGRRVRFQAPSGHHFELYADKEYTGKWGVNEVNPEAWPRDLKGMAAVRFDHALMYGDELPATYDLFTKVLGFYLAEQVLDENGTRVAQFLSLSTKAHDVAFIHHPEKGRLHHVSFHLETWEDVLRAADLISMTDTSIDIGPTRHGLTHGKTIYFFDPSGNRNEVFCGGDYNYPDHKPVTWTTDQLGKAIFYHDRILNERFMTVLT,1.4,0.14612803567823798,s^(-1),wildtype,SABIO, +train_WT_idx001237,train,kcat,esmc,5,WT,1237,1.1.1.209,Mus musculus,"5alpha-pregnan-3alpha,20alpha-diol",N[C@@H](CS)C(=O)O,MLTCNGSKSFQKFIKGVTNLMENGLFEEEIVCGIEKLLEELLEKKTWLPLDKQKANLTQYARHLLYEDPLKRFEVLALVWKDGQSTPLHDHDGTWGVEGVFSGRIMVKNFIQTKQLGNSLVYLTHTGNLYLGEGETDKVIPPADCHILEISKNESVITIHVYGKRLEKFKVYIPTEEKNVYMCETKYISYNS,2.0,0.3010299956639812,s^(-1),wildtype,SABIO, +train_WT_idx001238,train,kcat,esmc,5,WT,1238,1.1.1.209,Mus musculus,"5alpha-pregnan-3alpha,20alpha-diol",N[C@@H](CS)C(=O)O,MELYECIQDIFGGLKNPSVKDLATSLKQIPNAAKLSQPYIKEPDQYAYGRNAIYRNNELEIIVINIPPNKETTVHDHGQSIGCAMVLEGKLLNSIYRSTGEHAELSNSYFVHEGECLISTKGLIHKMSNPTSERMVSLHVYSPPLEDMTVFEEQKEVLENS,0.39,-0.4089353929735008,s^(-1),wildtype,SABIO, +train_WT_idx001239,train,kcat,esmc,5,WT,1239,1.1.1.209,Mus musculus,"5alpha-pregnan-3alpha,20alpha-diol",N[C@@H](CS)C(=O)O,MNSDSDLQIAGDILEVPHLLQAPREHPATVAEFAGLLRSVAADRSEWGHLVRYDATTRWYHRLRTGPGYEVWLLSWVPGQGSGRHDHGPSSGVWTVLEGTLTEHTERGTRALDAGTQRVFAPGYVHEVVNDALGPAVSLHVYYPGLTEMPMHSPQCSAAAVTTG,0.33,-0.4814860601221125,s^(-1),wildtype,SABIO, +train_WT_idx001240,train,kcat,esmc,5,WT,1240,1.1.1.209,Mus musculus,3alpha-hydroxy-5alpha-pregnan-20-one,N[C@@H](CS)C(=O)O,MGFEMKPEKEVLELISSKNQCKSNPNSVKKKNKNKNKKMMMTWRRKKIDSPADGITAVRRLFNTCKEVFSNGGPGVIPSEDKIQQLREILDDMKPEDVGLTPTMPYFRPNSGVEARSSPPITYLHLHQCDQFSIGIFCLPPSGVIPLHNHPGMTVFSKLLFGTMHIKSYDWVVDAPMRDSKTRLAKLKVDSTFTAPCNASILYPEDGGNMHRFTAITACAVLDVLGPPYCNPEGRHCTYFLEFPLDKLSSEDDDVLSSEEEKEGYAWLQERDDNPEDHTNVVGALYRGPKVED,9.84,0.9929950984313415,s^(-1),wildtype,SABIO, +train_WT_idx001241,train,kcat,esmc,5,WT,1241,1.1.1.209,Mus musculus,benzene dihydrodiol,N[C@@H](CS)C(=O)O,MGTDTVMSGRVRKDLSKTNPNGNIPENRSNSRKKIQRRSKKTLICPVQKLFDTCKKVFADGKSGTVPSQENIEMLRAVLDEIKPEDVGVNPKMSYFRSTVTGRSPLVTYLHIYACHRFSICIFCLPPSGVIPLHNHPEMTVFSKLLFGTMHIKSYDWVPDSPQPSSDTRLAKVKVDSDFTAPCDTSILYPADGGNMHCFTAKTACAVLDVIGPPYSDPAGRHCTYYFDYPFSSFSVDGVVVAEEEKEGYAWLKEREEKPEDLTVTALMYSGPTIKE,1.98,0.2966651902615311,s^(-1),wildtype,SABIO, +train_WT_idx001242,train,kcat,esmc,5,WT,1242,1.1.1.209,Mus musculus,17alpha-hydroxy-5alpha-androstan-3-one,[Fe+2],MLSRLFKAGEKVLSNLVSKKDIYMASRNQEKSPKVQELYDLCKETFTGKAPSPASMAIQKLCSVLDSVSPADVGLEEVSQDDDRGYGVSGVSRFNRVGRWAQPITFLDIHECDTFTMCIFCFPTSSVIPLHDHPEMAVFSKILYGSLHVKAYDWVEPPCIITQDKGVPGSLPARLAKLVSDKVITPQSEIPALYPKTGGNLHCFTALTPCAVLDILSPPYKESVGRSCSYYMDYPFSTFALENGMKKVDEGKEDEYAWLVQIDTPDDLHMRPGSYTGPTIRV,4.7,0.6720978579357175,s^(-1),wildtype,SABIO, +train_WT_idx001243,train,kcat,esmc,5,WT,1243,1.1.1.209,Mus musculus,"11beta,21-dihydroxy-5beta-pregnane-3,20-dione",O=C1O[C@H]([C@@H](O)CO)C([O-])=C1O,MPYFAQRLYNTCKASFSSDGPITEDALEKVRNVLEKIKPSDVGIEQDAQLARSRSGPLNERNGSNQSPPAIKYLHLHECDSFSIGIFCMPPSSMIPLHNHPGMTVLSKLVYGSMHVKSYDWLEPQLTEPEDPSQARPAKLVKDTEMTAQSPVTTLYPKSGGNIHCFKAITHCAILDILAPPYSSEHDRHCTYFRKSRREDLPGELEVDGEVVTDVTWLEEFQPPDDFVIRRIPYRGPVIRT,31.0,1.4913616938342726,s^(-1),wildtype,SABIO, +train_WT_idx001244,train,kcat,esmc,5,WT,1244,1.1.1.209,Mus musculus,"17alpha,21-dihydroxy-5beta-pregnane-3,11,20-trione",[Fe+2],MPYFIQRLFNTCKSSLSPNGPVSEEALDKVRNVLEKIKPSDVGLEQEAQLVRNWPGPGNERNGNHHSLPAIKYLQLHECDSFSIGIFCMPPGSIIPLHNHPGMTVLSKLVYGSMHVKSYDWAEPDQSELDDPLQARPAKLVKDIDMTSPSPATTLYPTTGGNIHCFKAITHCAIFDILSPPYSSTHGRHCNYFRKSPMLDLPGEIEVMNGEVISNVTWLEEYQPPDNFVIWRVPYRGPVIRK,7.9,0.8976270912904415,s^(-1),wildtype,SABIO, +train_WT_idx001245,train,kcat,esmc,5,WT,1245,1.1.1.209,Mus musculus,"androst-4-ene-3,17-dione",N[C@@H](CS)C(=O)O,MPYFAQRLYNTCKASFSSDGPITEDALEKVRNVLEKIKPSDVGIEQDAQLARSRSGPLNERNGSNQSPPAIKYLHLHECDSFSIGIFCMPPSSMIPLHNHPGMTVLSKLVYGSMHVKSYDWLEPQLTEPEDPSQARPAKLVKDTEMTAQSPVTTLYPKSGGNIHCFKAITHCAILDILAPPYSSEHDRHCTYFRKSRREDLPGELEVDGEVVTDVTWLEEFQPPDDFVIRRIPYRGPVIRT,23.8,1.376576957056512,s^(-1),wildtype,SABIO, +train_WT_idx001246,train,kcat,esmc,5,WT,1246,1.1.1.209,Mus musculus,"5beta-androstane-3,17-dione",O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,MKTLCTHSLPKEKMPYLLRSGEGERYLFGRQVATVMANGRSTGDLFEIVLLSGGKGDAFPLHVHKDTHEGILVLDGKLELTLDGERYLLISGDYANIPAGTPHSYRMQSHRTRLVSYTMKGNVAHLYSVIGNPYDHAEHPPYASEEVSNERFAEAAAVADIVFLDEAKPACSAKLAELTELPDGAVPYVLESGEGDRLLTGDQLHRIVAAQKNTDGQFIVVSSEGPKGDRIVDHYHEYHTETFYCLEGQMTMWTDGQEIQLNPGDFLHVPANTVHSYRLDSHYTKMVGVLVPGLFEPFFRTLGDPYEGHIFPCEPQALRFDRILQNIEALDLKVMKP,3.75,0.5740312677277188,s^(-1),wildtype,SABIO, +train_WT_idx001247,train,kcat,esmc,5,WT,1247,1.1.1.209,Mus musculus,"5beta-androstane-3,17-dione",O=O,MTQTTHHTPDTARQADPFPVKGMDAVVFAVGNAKQAAHYYSTAFGMQLVAYSGPENGSRETASYVLTNGSARFVLTSVIKPATPWGHFLADHVAEHGDGVVDLAIEVPDARAAHAYAIEHGARSVAEPYELKDEHGTVVLAAIATYGKTRHTLVDRTGYDGPYLPGYVAAAPIVEPPAHRTFQAIDHCVGNVELGRMNEWVGFYNKVMGFTNMKEFVGDDIATEYSALMSKVVADGTLKVKFPINEPALAKKKSQIDEYLEFYGGAGVQHIALNTGDIVETVRTMRAAGVQFLDTPDSYYDTLGEWVGDTRVPVDTLRELKILADRDEDGYLLQIFTKPVQDRPTVFFEIIERHGSMGFGKGNFKALFEAIEREQEKRGNL,6.8,0.8325089127062363,s^(-1),wildtype,SABIO, +train_WT_idx001248,train,kcat,esmc,5,WT,1248,1.1.1.209,Mus musculus,"5alpha-androstane-3,17-dione",CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-],MGRYRIRVATGAWLFSGSYNRVQLWLVGTRGEAELELQLRPARGEEEEFDHDVAEDLGLLQFVRLRKHHWLVDDAWFCDRITVQGPGACAEVAFPCYRWVQGEDILSLPEGTARLPGDNALDMFQKHREKELKDRQQIYCWATWKEGLPLTIAADRKDDLPPNMRFHEEKRLDFEWTLKAGALEMALKRVYTLLSSWNCLEDFDQIFWGQKSALAEKVRQCWQDDELFSYQFLNGANPMLLRRSTSLPSRLVLPSGMEELQAQLEKELQNGSLFEADFILLDGIPANVIRGEKQYLAAPLVMLKMEPNGKLQPMVIQIQPPNPSSPTPTLFLPSDPPLAWLLAKSWVRNSDFQLHEIQYHLLNTHLVAEVIAVATMRCLPGLHPIFKFLIPHIRYTMEINTRARTQLISDGGIFDKAVSTGGGGHVQLLRRAAAQLTYCSLCPPDDLADRGLLGLPGALYAHDALRLWEIIARYVEGIVHLFYQRDDIVKGDPELQAWCREITEVGLCQAQDRGFPVSFQSQSQLCHFLTMCVFTCTAQHAAINQGQLDWYAWVPNAPCTMRMPPPTTKEDVTMATVMGSLPDVRQACLQMAISWHLSRRQPDMVPLGHHKEKYFSGPKPKAVLNQFRTDLEKLEKEITARNEQLDWPYEYLKPSCIENSVTI,3.9633335,0.5980606181620431,s^(-1),wildtype,SABIO, +train_WT_idx001249,train,kcat,esmc,5,WT,1249,1.1.1.209,Mus musculus,3beta-hydroxyandrost-5-en-17-one,CCCCC[C@@H](/C=C/C=C\CCCCCCCC(=O)O)OO,MGRYRIRVATGAWLFSGSYNRVQLWLVGTRGEAELELQLRPARGEEEEFDHDVAEDLGLLQFVRLRKHHWLVDDAWFCDRITVQGPGACAEVAFPCYRWVQGEDILSLPEGTARLPGDNALDMFQKHREKELKDRQQIYCWATWKEGLPLTIAADRKDDLPPNMRFHEEKRLDFEWTLKAGALEMALKRVYTLLSSWNCLEDFDQIFWGQKSALAEKVRQCWQDDELFSYQFLNGANPMLLRRSTSLPSRLVLPSGMEELQAQLEKELQNGSLFEADFILLDGIPANVIRGEKQYLAAPLVMLKMEPNGKLQPMVIQIQPPNPSSPTPTLFLPSDPPLAWLLAKSWVRNSDFQLHEIQYHLLNTHLVAEVIAVATMRCLPGLHPIFKFLIPHIRYTMEINTRARTQLISDGGIFDKAVSTGGGGHVQLLRRAAAQLTYCSLCPPDDLADRGLLGLPGALYAHDALRLWEIIARYVEGIVHLFYQRDDIVKGDPELQAWCREITEVGLCQAQDRGFPVSFQSQSQLCHFLTMCVFTCTAQHAAINQGQLDWYAWVPNAPCTMRMPPPTTKEDVTMATVMGSLPDVRQACLQMAISWHLSRRQPDMVPLGHHKEKYFSGPKPKAVLNQFRTDLEKLEKEITARNEQLDWPYEYLKPSCIENSVTI,2.89,0.4608978427565479,s^(-1),wildtype,SABIO, +train_WT_idx001250,train,kcat,esmc,5,WT,1250,1.1.1.209,Mus musculus,3beta-hydroxyandrost-5-en-17-one 3-sulfate,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-],MGLYRIRVSTGASLYAGSNNQVQLWLVGQHGEAALGKRLWPARGKETELKVEVPEYLGPLLFVKLRKRHLLKDDAWFCNWISVQGPGAGDEVRFPCYRWVEGNGVLSLPEGTGRTVGEDPQGLFQKHREEELEERRKLYRWGNWKDGLILNMAGAKLYDLPVDERFLEDKRVDFEVSLAKGLADLAIKDSLNVLTCWKDLDDFNRIFWCGQSKLAERVRDSWKEDALFGYQFLNGANPVVLRRSAHLPARLVFPPGMEELQAQLEKELEGGTLFEADFSLLDGIKANVILCSQQHLAAPLVMLKLQPDGKLLPMVIQLQLPRTGSPPPPLFLPTDPPMAWLLAKCWVRSSDFQLHELQSHLLRGHLMAEVIVVATMRCLPSIHPIFKLIIPHLRYTLEINVRARTGLVSDMGIFDQIMSTGGGGHVQLLKQAGAFLTYSSFCPPDDLADRGLLGVKSSFYAQDALRLWEIIYRYVEGIVSLHYKTDVAVKDDPELQTWCREITEIGLQGAQDRGFPVSLQARDQVCHFVTMCIFTCTGQHASVHLGQLDWYSWVPNAPCTMRLPPPTTKDATLETVMATLPNFHQASLQMSITWQLGRRQPVMVAVGQHEEEYFSGPEPKAVLKKFREELAALDKEIEIRNAKLDMPYEYLRPSVVENSVAI,8.1,0.9084850188786497,s^(-1),wildtype,SABIO, +train_WT_idx001252,train,kcat,esmc,5,WT,1252,1.1.1.209,Mus musculus,4-androsten-3alpha-ol-17-one,Cc1cc([O-])cc(C(=O)O)c1O,MSFTEKPAVTKERKEFYSKLESHDLAPLWEVLNEVVTTKPKSNCAPHLWEFEVAKEFLMEAGTLITAKEAERRVLILENPGLKGLSRITTSLYAGLQLILPGEVAPTHRHSQSALRFVVDGGGACTSVDGERTTMQVGDFVITPPWAWHDHVNDSDKPMIWMDGLDLPMVTLFDTSFAEGYGEDIQEITRPNGDSLARYGANMLPVDFKQKGLSSPIFNYPYERSREALEAMKKANEWDPCHGLKMQYINPLDGMAAMPTISSFIQLLPKEFRTQTYRSTDATVFSVIEGQGKTRIGDKVFFWKAKDTFVVPSWYPVEHEASSDAVLFSYSDRVAQQKLGFWRESRN,51.63333,1.7129301350024555,s^(-1),wildtype,SABIO, +train_WT_idx001253,train,kcat,esmc,5,WT,1253,1.1.1.209,Mus musculus,4-androsten-3alpha-ol-17-one,O=C(O)c1cc([O-])cc(Br)c1O,MSFTEKPAVTKERKEFYSKLESHDLAPLWEVLNEVVTTKPKSNCAPHLWEFEVAKEFLMEAGTLITAKEAERRVLILENPGLKGLSRITTSLYAGLQLILPGEVAPTHRHSQSALRFVVDGGGACTSVDGERTTMQVGDFVITPPWAWHDHVNDSDKPMIWMDGLDLPMVTLFDTSFAEGYGEDIQEITRPNGDSLARYGANMLPVDFKQKGLSSPIFNYPYERSREALEAMKKANEWDPCHGLKMQYINPLDGMAAMPTISSFIQLLPKEFRTQTYRSTDATVFSVIEGQGKTRIGDKVFFWKAKDTFVVPSWYPVEHEASSDAVLFSYSDRVAQQKLGFWRESRN,10.21667,1.0093093658295222,s^(-1),wildtype,SABIO, +train_WT_idx001255,train,kcat,esmc,5,WT,1255,1.1.1.209,Mus musculus,4-androsten-3alpha-ol-17-one,O=C(O)c1cc([O-])cc(Br)c1O,MNTAPNTQSTSARAAYYRRIDAFALTPLWESLHALVPKTPTTAIEPALWRYAEVRPLLAESGELISAMEAERRVLILENPALRGQSAITQSLYAGLQLILPGEVAPAHRHSQSALRLVLEGETAFTAVDGERIPMTPGDFIITPAHTWHDHGNTGNDAVVWLDGLDIPLVRFFEAGFAEKAEESVQRVSRAEGDSLARYGSNLVPLDSRRDAAQPSRLCHYPYKHTRAALADLARGDADPHYGHALRFNNPETGHSPMPTIGTFIQLLPAGFETRTRRSTDSTIVCCLEGGGTAQVGERTFQFAQNDIFVIPSWSALRLQAGPETVLFSYSDRPVQQALGLWKEERI,13.88333,1.142493646750747,s^(-1),wildtype,SABIO, +train_WT_idx001256,train,kcat,esmc,5,WT,1256,1.1.1.209,Mus musculus,estrone,CC(C)c1cc([O-])cc(C(=O)O)c1O,MNTAPNTQSTSARAAYYRRIDAFALTPLWESLHALVPKTPTTAIEPALWRYAEVRPLLAESGELISAMEAERRVLILENPALRGQSAITQSLYAGLQLILPGEVAPAHRHSQSALRLVLEGETAFTAVDGERIPMTPGDFIITPAHTWHDHGNTGNDAVVWLDGLDIPLVRFFEAGFAEKAEESVQRVSRAEGDSLARYGSNLVPLDSRRDAAQPSRLCHYPYKHTRAALADLARGDADPHYGHALRFNNPETGHSPMPTIGTFIQLLPAGFETRTRRSTDSTIVCCLEGGGTAQVGERTFQFAQNDIFVIPSWSALRLQAGPETVLFSYSDRPVQQALGLWKEERI,2.15,0.33243845991560533,s^(-1),wildtype,SABIO, +train_WT_idx001257,train,kcat,esmc,5,WT,1257,1.1.1.209,Mus musculus,estrone,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MAHAMENSWTISKEYHIDEEVGFALPNPQENLPDFYNDWMFIAKHLPDLIESGQLRERVEKLNMLSIDHLTDHKSQRLARLVLGCITMAYVWGKGHGDVRKVLPRNIAVPYCQLSKKLELPPILVYADCVLANWKKKDPNKPLTYENMDVLFSFRDGDCSKGFFLVSLLVEIAAASAIKVIPTVFKAMQMQERDTLLKALLEIASCLEKALQVFHQIHDHVNPKAFFSVLRIYLSGWKGNPQLSDGLVYEGFWEDPKEFAGGSAGQSSVFQCFDVLLGIQQTAGGGHAAQFLQDMRRYMPPAHRNFLCSLESNPSVREFVLSKGDAGLREAYDACVKALVSLRSYHLQIVTKYILIPASQQPKENKTSEDPSKLEAKGTGGTDLMNFLKTVRSTTEKSLLKEG,6.061667,0.7825920745530848,s^(-1),wildtype,SABIO, +train_WT_idx001258,train,kcat,esmc,5,WT,1258,1.1.1.209,Mus musculus,(1s)-(+)-camphorquinone,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MALSKISPTEGSRRILEDHHIDEDVGFALPHPLVELPDAYSPWVLVARNLPVLIENGQLREEVEKLPTLSTDGLRGHRLQRLAHLALGYITMAYVWNRGDDDVRKVLPRNIAVPYCELSEKLGLPPILSYADCVLANWKKKDPNGPMTYENMDILFSFPGGDCDKGFFLVSLLVEIAASPAIKAIPTVSSAVERQDLKALEKALHDIATSLEKAKEIFKRMRDFVDPDTFFHVLRIYLSGWKCSSKLPEGLLYEGVWDTPKMFSGGSAGQSSIFQSLDVLLGIKHEAGKESPAEFLQEMREYMPPAHRNFLFFLESAPPVREFVISRHNEDLTKAYNECVNGLVSVRKFHLAIVDTYIMKPSKKKPTDGDKSEEPSNVESRGTGGTNPMTFLRSVKDTTEKALLSWP,14.545,1.162713725583078,s^(-1),wildtype,SABIO, +train_WT_idx001259,train,kcat,esmc,5,WT,1259,1.1.1.209,Mus musculus,"9,10-phenanthroquinone",N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MEPQSQSMTLEVPLSLGRYHISEEYGFLLPNPLEALPDHYKPWMEIALRLPHLIENRQLRAHVYRMPLLDCRFLKSYREQRLAHMALAAITMGFVWQEGEGQPQKVLPRSLAIPFVEVSRNLGLPPILVHSDLVLTNWTKRNPEGPLEISNLETIISFPGGESLRGFILVTVLVEKAAVPGLKALVQGMEAIRQHSQDTLLEALQQLRLSIQDITRALAQMHDYVDPDIFYSVIRIFLSGWKDNPAMPVGLVYEGVATEPLKYSGGSAAQSSVLHAFDEFLGIEHCKESVGFLHRMRDYMPPSHKAFLEDLHVAPSLRDYILASGPGDCLMAYNQCVEALGELRSYHINVVARYIISAATRARSRGLTNPSPHALEDRGTGGTAMLSFLKSVREKTMEALLCPGA,1.545333,0.18902207889317968,s^(-1),wildtype,SABIO, +train_WT_idx001262,train,kcat,esmc,5,WT,1262,1.1.1.209,Mus musculus,4-nitroacetophenone,N[C@H](Cc1c[nH]c2ccccc12)C(=O)O,MALSKISPTEGSRRILEDHHIDEDVGFALPHPLVELPDAYSPWVLVARNLPVLIENGQLREEVEKLPTLSTDGLRGHRLQRLAHLALGYITMAYVWNRGDDDVRKVLPRNIAVPYCELSEKLGLPPILSYADCVLANWKKKDPNGPMTYENMDILFSFPGGDCDKGFFLVSLLVEIAASPAIKAIPTVSSAVERQDLKALEKALHDIATSLEKAKEIFKRMRDFVDPDTFFHVLRIYLSGWKCSSKLPEGLLYEGVWDTPKMFSGGSAGQSSIFQSLDVLLGIKHEAGKESPAEFLQEMREYMPPAHRNFLFFLESAPPVREFVISRHNEDLTKAYNECVNGLVSVRKFHLAIVDTYIMKPSKKKPTDGDKSEEPSNVESRGTGGTNPMTFLRSVKDTTEKALLSWP,13.65283,1.1352226825851286,s^(-1),wildtype,SABIO, +train_WT_idx001264,train,kcat,esmc,5,WT,1264,1.1.1.209,Mus musculus,4-nitroacetophenone,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MRYTPEVSLDEYGVSLQNGFLPHSPPLKTMESPYYWPWEHIVSDLPDHIRFRTIRQAVETLPVLSTSKLQGEPEWRRAYLLLAYLTHAYIWGGEKPKDVLPPAISSPFLEVSSHLELPPCATYAALNLWNYATSDPNADLTDPDLLSVTASFTGTKDEEWFLMISVALEAKGAQLIPLMLDTIHAVSIDDAQLACDSLLALSEGLKELRKLLERMYEKNRPSVFYHQLRPLLAGSKNMASAGLPNGVFYDIGDGQGQWHQYSGGSNAQSSLIQTFDIFLGVEHIATGGMKTNDAVQPRAKNGFMQEMRNYMPGPHRRFLEMLTRVSNVRAYALSHKANSPIRDAYNAAVMSLGVFRDSHIQIVTRYIIMAAKAKPPTNESTQVNLATSTTTHMRDKNEKLTGGIHGTGGTDLIPFLKQTRDTTKATASYD,31.88667,1.50360916721608,s^(-1),wildtype,SABIO, +train_WT_idx001265,train,kcat,esmc,5,WT,1265,1.1.1.209,Mus musculus,4-nitroacetophenone,N[C@H](Cc1c[nH]c2ccccc12)C(=O)O,MRYTPEVSLDEYGVSLQNGFLPHSPPLKTMESPYYWPWEHIVSDLPDHIRFRTIRQAVETLPVLSTSKLQGEPEWRRAYLLLAYLTHAYIWGGEKPKDVLPPAISSPFLEVSSHLELPPCATYAALNLWNYATSDPNADLTDPDLLSVTASFTGTKDEEWFLMISVALEAKGAQLIPLMLDTIHAVSIDDAQLACDSLLALSEGLKELRKLLERMYEKNRPSVFYHQLRPLLAGSKNMASAGLPNGVFYDIGDGQGQWHQYSGGSNAQSSLIQTFDIFLGVEHIATGGMKTNDAVQPRAKNGFMQEMRNYMPGPHRRFLEMLTRVSNVRAYALSHKANSPIRDAYNAAVMSLGVFRDSHIQIVTRYIIMAAKAKPPTNESTQVNLATSTTTHMRDKNEKLTGGIHGTGGTDLIPFLKQTRDTTKATASYD,6.226667,0.7942556404235808,s^(-1),wildtype,SABIO, +train_WT_idx001266,train,kcat,esmc,5,WT,1266,1.1.1.21,Candida tenuis,nadh,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MALKEKSHLENPRSILEKFHVSEEFGFVLSDPLVELPEYYAPWMKIATELTSLIETKQLHAEVQKLPLLTIDQLQGHRELRLAHLALGFITMGYVWQEGDKNAAKILPKKIAVPFCQISEKLDLPPVLVYADCILANWKKKDPNRPMDLENLDTIVSLPGGDNSKAFFLVSLLVELAAASAVKVIPVIMDALSREDASSLQIALHELTSSVQKTQDAFTLIHDHVDSTCYYETLRIFLSGWKDNPLLPDGLLYEGVWKTPKEFSGGSAAQSTIIQCFDLLLGIQHSSRDEAAANFLKRMRDYMPPAHRDFLQLVASGPTVRPFVLSKGDPDLQKAFDKCVSALVALRNYHLKVVAKYIVWPGQKLQREENQKEGLQKELVALEKGTGGTGFMQFLKTVRDSTRKSLLKEY,2.9058335,0.46327072623769894,s^(-1),wildtype,SABIO, +train_WT_idx001267,train,kcat,esmc,5,WT,1267,1.1.1.21,Candida tenuis,nadh,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MALLMNPLSNLETYNISEDLGFILEDPLEELPDPYQPWIRLAKNLPSLIDDQQLRDEVKKLPELSICHLQGHKELRLAHLALGCITMGYVWEGGDKDVTQVLPRIIAVPFCEISKKLGLPPIMVYADCVLANWKKKDPSGPMTYDNMETLFAFPGGDCSKGFFLVSLLVERAAASAVKVIPDIFDAIINKNCNVLKEGLRTVSSSLREAEQTFHLVHEYVDPIDFFKILRIYLSGWKGNSLLPEGLKYEGVWNNPRKFSGGSAAQSSIIQCFDALLGIQHGSVHENSSAQFLQEMRDYMPPSHKAFLEAVASGPSVREFILSSKDADLKKIYDECVRALVDLRNYHLKVVAKYIIIPSSQLKNNANRKEVKEDEEKGTGGTDLMSFLKSVRDTTKKACL,18.9875,1.2784677868708427,s^(-1),wildtype,SABIO, +train_WT_idx001268,train,kcat,esmc,5,WT,1268,1.1.1.21,Candida tenuis,nadh,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MELDKEEPEKPLPFTLRRFCISEDFGFLLPNPLTELPDDYRPWMEIASNLPQLIESCQLRARVDKMPLLSCQSLKSYREQHLAHLVLSFITMGYVWQGGEKNTVQVLPRNLALPFVEVSQSLGLPAILVHSDFVLVNWKKKNPDGPLEIGNLDTIVSLPGGDSLKGFILVTWLVEKAAVPGIKALVQAVNAILQSKEDSLCQAMQQLAGSIDEMTWALRQMHDYVDPAIFYAVIRIFLSGWKDNSAMPEGLIYEGISAEPLKYSGGSAAQSTALQVFDELLGIHHNKQSAAFLHRMRNYMPPLHKAFIEEIRAAPSLRQHILSSENSQLYGAYNKCVTALVELRTHHIIIVTKYIITAAANAKANRGKPDQQLGHLPGPPQSLEKRGTGGSGILSFLKSVRDTTKEAMINRGI,4.318333,0.6353161290788698,s^(-1),wildtype,SABIO, +train_WT_idx001269,train,kcat,esmc,5,WT,1269,1.1.1.21,Candida tenuis,nadh,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,METQNMNLKKPMLFTLEKFHISEDYGFILPDPLQELSHYYMPWMEIASNLPLMIENHELRVRVDTMPLLSCHFLKGHREQYLAHLLLSCITMGYVWQEGEKHIPKVLPRNLALPFVEISRTLGLPPILVHSDLVLTNWKKKDPNGPLEIRNLDTIVSFPGGESLKGFVLVTLLVEKAAVPGIKALVKAINAILQSNEDVLLQALQQLRTSIDEMAKALRQMHDYVDPAIFYAVIRIFLSGWQDNPAIPDGLIYEGVSEEPLKYSGGSAAQSTVFHAFDELLGVCHSKESTTFLHRMREYMPPSHRAFLEEIHSAPSLKEFILSSRSCLLHEAYNQCVKALAELRSHHINIVAKYLLTGAAKAKDGGLDCLTGPPQALAEKGTGGTVVFSFLKSVRNTTLEGIID,0.9,-0.045757490560675115,s^(-1),wildtype,SABIO, +train_WT_idx001270,train,kcat,esmc,5,WT,1270,1.1.1.21,Candida tenuis,nadh,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MENQDINPKEFYVSEQYGFILQDPLEKLPEYYKPWMTIAGDLCNLIKNKQIREAVRQMPELSLKYLSGHREQRLARLILGHIVMGYVWQDGEQGAVKVLPRCLAVPYFTLSEVLGMPPILVHADLVLANWRRKNPHGPLTMENLTTIVSLPGGDSLQGFALVTLMVEVAAIPGVQAVCQAVNSLVCQDEPRLLQALKDLTESINRMSDALKLMHDYVDSDIFYNTIRLFLSGWKDNPSMPEGLRYEGVAETPFSFSGGSAAQSSVFQAFDELLGIKHRSDSADFLLRMREYMPPAHRHFVERIGKAPSLPGYVQESGDPELLSAFNECVLSLTDFRSLHIRIVCKYVSAAGNRSKMLGKMEQHLHERGTGGSNIMSFLKNVRGTCKEGVLNNDTQEDC,2.201667,0.34275163298326045,s^(-1),wildtype,SABIO, +train_WT_idx001271,train,kcat,esmc,5,WT,1271,1.1.1.21,Candida tenuis,nadh,OCCc1c[nH]c2ccccc12,MAHAMENSWTISKEYHIDEEVGFALPNPQENLPDFYNDWMFIAKHLPDLIESGQLRERVEKLNMLSIDHLTDHKSQRLARLVLGCITMAYVWGKGHGDVRKVLPRNIAVPYCQLSKKLELPPILVYADCVLANWKKKDPNKPLTYENMDVLFSFRDGDCSKGFFLVSLLVEIAAASAIKVIPTVFKAMQMQERDTLLKALLEIASCLEKALQVFHQIHDHVNPKAFFSVLRIYLSGWKGNPQLSDGLVYEGFWEDPKEFAGGSAGQSSVFQCFDVLLGIQQTAGGGHAAQFLQDMRRYMPPAHRNFLCSLESNPSVREFVLSKGDAGLREAYDACVKALVSLRSYHLQIVTKYILIPASQQPKENKTSEDPSKLEAKGTGGTDLMNFLKTVRSTTEKSLLKEG,3.5,0.5440680443502757,s^(-1),wildtype,SABIO, +train_WT_idx001272,train,kcat,esmc,5,WT,1272,1.1.1.21,Candida tenuis,nadh,O=O,MAHAMENSWTISKEYHIDEEVGFALPNPQENLPDFYNDWMFIAKHLPDLIESGQLRERVEKLNMLSIDHLTDHKSQRLARLVLGCITMAYVWGKGHGDVRKVLPRNIAVPYCQLSKKLELPPILVYADCVLANWKKKDPNKPLTYENMDVLFSFRDGDCSKGFFLVSLLVEIAAASAIKVIPTVFKAMQMQERDTLLKALLEIASCLEKALQVFHQIHDHVNPKAFFSVLRIYLSGWKGNPQLSDGLVYEGFWEDPKEFAGGSAGQSSVFQCFDVLLGIQQTAGGGHAAQFLQDMRRYMPPAHRNFLCSLESNPSVREFVLSKGDAGLREAYDACVKALVSLRSYHLQIVTKYILIPASQQPKENKTSEDPSKLEAKGTGGTDLMNFLKTVRSTTEKSLLKEG,3.55,0.5502283530550941,s^(-1),wildtype,SABIO, +train_WT_idx001273,train,kcat,esmc,5,WT,1273,1.1.1.21,Candida tenuis,nadh,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MEPHRPNVKTAVPLSLESYHISEEYGFLLPDSLKELPDHYRPWMEIANKLPQLIDAHQLQAHVDKMPLLSCQFLKGHREQRLAHLVLSFLTMGYVWQEGEAQPAEVLPRNLALPFVEVSRNLGLPPILVHSDLVLTNWTKKDPDGFLEIGNLETIISFPGGESLHGFILVTALVEKEAVPGIKALVQATNAILQPNQEALLQALQRLRLSIQDITKTLGQMHDYVDPDIFYAGIRIFLSGWKDNPAMPAGLMYEGVSQEPLKYSGGSAAQSTVLHAFDEFLGIRHSKESGDFLYRMRDYMPPSHKAFIEDIHSAPSLRDYILSSGQDHLLTAYNQCVQALAELRSYHITMVTKYLITAAAKAKHGKPNHLPGPPQALKDRGTGGTAVMSFLKSVRDKTLESILHPRG,0.103,-0.9871627752948278,s^(-1),wildtype,SABIO, +train_WT_idx001274,train,kcat,esmc,5,WT,1274,1.1.1.21,Candida tenuis,d-xylose,COc1ccc2[nH]cc(CC(N)C(=O)O)c2c1,MEPHRPNVKTAVPLSLESYHISEEYGFLLPDSLKELPDHYRPWMEIANKLPQLIDAHQLQAHVDKMPLLSCQFLKGHREQRLAHLVLSFLTMGYVWQEGEAQPAEVLPRNLALPFVEVSRNLGLPPILVHSDLVLTNWTKKDPDGFLEIGNLETIISFPGGESLHGFILVTALVEKEAVPGIKALVQATNAILQPNQEALLQALQRLRLSIQDITKTLGQMHDYVDPDIFYAGIRIFLSGWKDNPAMPAGLMYEGVSQEPLKYSGGSAAQSTVLHAFDEFLGIRHSKESGDFLYRMRDYMPPSHKAFIEDIHSAPSLRDYILSSGQDHLLTAYNQCVQALAELRSYHITMVTKYLITAAAKAKHGKPNHLPGPPQALKDRGTGGTAVMSFLKSVRDKTLESILHPRG,0.161,-0.7931741239681502,s^(-1),wildtype,SABIO, +train_WT_idx001275,train,kcat,esmc,5,WT,1275,1.1.1.21,Candida tenuis,d-xylose,Cc1ccc2[nH]cc(CC(N)C(=O)O)c2c1,MEPHRPNVKTAVPLSLESYHISEEYGFLLPDSLKELPDHYRPWMEIANKLPQLIDAHQLQAHVDKMPLLSCQFLKGHREQRLAHLVLSFLTMGYVWQEGEAQPAEVLPRNLALPFVEVSRNLGLPPILVHSDLVLTNWTKKDPDGFLEIGNLETIISFPGGESLHGFILVTALVEKEAVPGIKALVQATNAILQPNQEALLQALQRLRLSIQDITKTLGQMHDYVDPDIFYAGIRIFLSGWKDNPAMPAGLMYEGVSQEPLKYSGGSAAQSTVLHAFDEFLGIRHSKESGDFLYRMRDYMPPSHKAFIEDIHSAPSLRDYILSSGQDHLLTAYNQCVQALAELRSYHITMVTKYLITAAAKAKHGKPNHLPGPPQALKDRGTGGTAVMSFLKSVRDKTLESILHPRG,0.36,-0.44369749923271273,s^(-1),wildtype,SABIO, +train_WT_idx001278,train,kcat,esmc,5,WT,1278,1.1.1.21,Rattus norvegicus,d-xylose,Cn1cc(C[C@@H](N)C(=O)O)c2ccccc21,MEPHRPNVKTAVPLSLESYHISEEYGFLLPDSLKELPDHYRPWMEIANKLPQLIDAHQLQAHVDKMPLLSCQFLKGHREQRLAHLVLSFLTMGYVWQEGEAQPAEVLPRNLALPFVEVSRNLGLPPILVHSDLVLTNWTKKDPDGFLEIGNLETIISFPGGESLHGFILVTALVEKEAVPGIKALVQATNAILQPNQEALLQALQRLRLSIQDITKTLGQMHDYVDPDIFYAGIRIFLSGWKDNPAMPAGLMYEGVSQEPLKYSGGSAAQSTVLHAFDEFLGIRHSKESGDFLYRMRDYMPPSHKAFIEDIHSAPSLRDYILSSGQDHLLTAYNQCVQALAELRSYHITMVTKYLITAAAKAKHGKPNHLPGPPQALKDRGTGGTAVMSFLKSVRDKTLESILHPRG,0.0052,-2.283996656365201,s^(-1),wildtype,SABIO, +train_WT_idx001279,train,kcat,esmc,5,WT,1279,1.1.1.21,Homo sapiens,nadph,N[C@H](Cc1c[nH]c2ccccc12)C(=O)O,MEPHRPNVKTAVPLSLESYHISEEYGFLLPDSLKELPDHYRPWMEIANKLPQLIDAHQLQAHVDKMPLLSCQFLKGHREQRLAHLVLSFLTMGYVWQEGEAQPAEVLPRNLALPFVEVSRNLGLPPILVHSDLVLTNWTKKDPDGFLEIGNLETIISFPGGESLHGFILVTALVEKEAVPGIKALVQATNAILQPNQEALLQALQRLRLSIQDITKTLGQMHDYVDPDIFYAGIRIFLSGWKDNPAMPAGLMYEGVSQEPLKYSGGSAAQSTVLHAFDEFLGIRHSKESGDFLYRMRDYMPPSHKAFIEDIHSAPSLRDYILSSGQDHLLTAYNQCVQALAELRSYHITMVTKYLITAAAKAKHGKPNHLPGPPQALKDRGTGGTAVMSFLKSVRDKTLESILHPRG,0.0103,-1.9871627752948278,s^(-1),wildtype,SABIO, +train_WT_idx001281,train,kcat,esmc,5,WT,1281,1.1.1.21,Homo sapiens,nadph,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MQEGTFFYSSKSGGSFGKTMETSNNHGPKQLPFTLKRFHISEEYGFILPNPLQELPPFYGPWMEIARQLPDLIEDHELRSCVDKMPLLSSQYLQGYRELVLAHLVLSSITMGYVWQEGEKGVAKILPRNLAIPFWEISQTLGVPPILLHMDFILVNWKKKDPYGNLDPIVHLPGGEASRGFMLISFLVENAAAPGIKAVAQAINGLLLFDNNMLEEALRELTNTFKAMMTTLKKIHDHVDPAVFYGVTRIFFSGWKDSPVLPDGLIYEGVSEKPLLYSGGSAAQSTTLHAFDELLGIQHCKESTAFLQRMREYMPRDHRAFIEEMQSLPPLRCHVVSCGSAVLRSAYNECVAALSELRTYHLTVVTKYVIIASHKAKGKPSAPGSVHTLSFLDETGTGGSRIASFLKSTRDAARKAVIMS,0.1583333,-0.8004277365252227,s^(-1),wildtype,SABIO, +train_WT_idx001282,train,kcat,esmc,5,WT,1282,1.1.1.21,Homo sapiens,nadph,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MPGSIQLSDYHVSRDTGFLLENPQEYLPDYFEPWNRVAKRMPDLVSRHSMREAVEEMPLLDHSRLTGYRQKRLAHMQLVLITSGYLWQEGDAGVVQRLPECVAVPLWHVSNKLGLKPVICHPDMCLANWKYTEDQRDIEVIYTVPGGSSSVWFFKVTCFVEMAFAKGLQSVQEVLDGVMEDDNVKVTSGLTGMTITVGNMQSAMKRMHEHLSVPTFYNTVRPYLCGWGGPSSPLPNGLIFEGVSEKPFQVIGGSTAQSTTLQLMDILLGVTHSPDKQAFLNEMRNYMPPGHRQLLLDVMDMPRKLTCMVADSEDSELTTAYSKCLAAVTQFRSYHIQMVTKYVVSASKKGSRENSYLANMGTGGTDLLPFLKALRDDTKKAVNQQ,0.5366667,-0.270295351713001,s^(-1),wildtype,SABIO, +train_WT_idx001283,train,kcat,esmc,5,WT,1283,1.1.1.21,Homo sapiens,nadph,Cc1ccc2[nH]cc(CC(N)C(=O)O)c2c1,MAHAMENSWTISKEYHIDEEVGFALPNPQENLPDFYNDWMFIAKHLPDLIESGQLRERVEKLNMLSIDHLTDHKSQRLARLVLGCITMAYVWGKGHGDVRKVLPRNIAVPYCQLSKKLELPPILVYADCVLANWKKKDPNKPLTYENMDVLFSFRDGDCSKGFFLVSLLVEIAAASAIKVIPTVFKAMQMQERDTLLKALLEIASCLEKALQVFHQIHDHVNPKAFFSVLRIYLSGWKGNPQLSDGLVYEGFWEDPKEFAGGSAGQSSVFQCFDVLLGIQQTAGGGHAAQFLQDMRRYMPPAHRNFLCSLESNPSVREFVLSKGDAGLREAYDACVKALVSLRSYHLQIVTKYILIPASQQPKENKTSEDPSKLEAKGTGGTDLMNFLKTVRSTTEKSLLKEG,3.78,0.5774917998372253,s^(-1),wildtype,SABIO, +train_WT_idx001284,train,kcat,esmc,5,WT,1284,1.1.1.21,Homo sapiens,nadph,N[C@@H](Cc1c[nH]c2ccc(O)cc12)C(=O)O,MAHAMENSWTISKEYHIDEEVGFALPNPQENLPDFYNDWMFIAKHLPDLIESGQLRERVEKLNMLSIDHLTDHKSQRLARLVLGCITMAYVWGKGHGDVRKVLPRNIAVPYCQLSKKLELPPILVYADCVLANWKKKDPNKPLTYENMDVLFSFRDGDCSKGFFLVSLLVEIAAASAIKVIPTVFKAMQMQERDTLLKALLEIASCLEKALQVFHQIHDHVNPKAFFSVLRIYLSGWKGNPQLSDGLVYEGFWEDPKEFAGGSAGQSSVFQCFDVLLGIQQTAGGGHAAQFLQDMRRYMPPAHRNFLCSLESNPSVREFVLSKGDAGLREAYDACVKALVSLRSYHLQIVTKYILIPASQQPKENKTSEDPSKLEAKGTGGTDLMNFLKTVRSTTEKSLLKEG,0.025,-1.6020599913279623,s^(-1),wildtype,SABIO, +train_WT_idx001285,train,kcat,esmc,5,WT,1285,1.1.1.21,Homo sapiens,nadph,Nc1c(O)cccc1C(=O)O,MLTYGAPFNFPRWIDEHAHLLKPPVGNRQVWQDSDFIVTVVGGPNHRTDYHDDPLEEFFYQLRGNAYLNLWVDGRRERADLKEGDIFLLPPHVRHSPQRPEAGSACLVIERQRPAGMLDGFEWYCDACGHLVHRVEVQLKSIVTDLPPLFESFYASEDKRRCPHCGQVHPGRAA,8.65,0.9370161074648142,s^(-1),wildtype,SABIO, +train_WT_idx001286,train,kcat,esmc,5,WT,1286,1.1.1.21,Homo sapiens,nadph,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/C=C/C=C(C)/C=C/C=C(C)/C=C/C2=C(C)CCCC2(C)C)C(C)(C)CCC1,MDIIFGRNRKEQLEPVRAKVTGKIPAWLQGTLLRNGPGMHTVGESRYNHWFDGLALLHSFTIRDGEVYYRSKYLRSDTYNTNIEANRIVVSEFGTMAYPDPCKNIFSKAFSYLSHTIPDFTDNCLINIMKCGEDFYATSETNYIRKINPQTLETLEKVDYRKYVAVNLATSHPHYDEAGNVLNMGTSIVEKGKTKYVIFKIPATVPEGKKQGKSPWKHTEVFCSIPSRSLLSPSYYHSFGVTENYVIFLEQPFRLDILKMATAYIRRMSWASCLAFHREEKTYIHIIDQRTRQPVQTKFYTDAMVVFHHVNAYEEDGCIVFDVIAYEDNSLYQLFYLANLNQDFKENSRLTSVPTLRRFAVPLHVDKNAEVGTNLIKVASTTATALKEEDGQVYCQPEFLYEGLELPRVNYAHNGKQYRYVFATGVQWSPIPTKIIKYDILTKSSLKWREDDCWPAEPLFVPAPGAKDEDDGVILSAIVSTDPQKLPFLLILDAKSFTELARASVDVDMHMDLHGLFITDMDWDTKKQAASEEQRDRASDCHGAPLT,4.2555,0.6289505948515335,s^(-1),wildtype,SABIO, +train_WT_idx001288,train,kcat,esmc,5,WT,1288,1.1.1.21,Homo sapiens,nadph,CCC[N+](=O)[O-],MHFPGHSSKKEESAQAALTKLNSWFPTTKNPVIISAPMYLIANGTLAAEVSKAGGIGFVAGGSDFRPGSSHLTALSTELASARSRLGLTDRPLTPLPGIGVGLILTHTISVPYVTDTVLPILIEHSPQAVWLFANDPDFEASSEPGAKGTAKQIIEALHASGFVVFFQVGTVKDARKAAADGADVIVAQGIDAGGHQLATGSGIVSLVPEVRDMLDREFKEREVVVVAAGGVADGRGVVGALGLGAEGVVLGTRFTVAVEASTPEFRRKVILETNDGGLNTVKSHFHDQINCNTIWHNVYDGRAVRNASYDDHAAGVPFEENHKKFKEAASSGDNSRAVTWSGTAVGLIKDQRPAGDIVRELREEAKERIKKIQAFAA,20.0,1.3010299956639813,s^(-1),wildtype,SABIO, +train_WT_idx001289,train,kcat,esmc,5,WT,1289,1.1.1.21,Homo sapiens,nadph,CCCC[N+](=O)[O-],MHFPGHSSKKEESAQAALTKLNSWFPTTKNPVIISAPMYLIANGTLAAEVSKAGGIGFVAGGSDFRPGSSHLTALSTELASARSRLGLTDRPLTPLPGIGVGLILTHTISVPYVTDTVLPILIEHSPQAVWLFANDPDFEASSEPGAKGTAKQIIEALHASGFVVFFQVGTVKDARKAAADGADVIVAQGIDAGGHQLATGSGIVSLVPEVRDMLDREFKEREVVVVAAGGVADGRGVVGALGLGAEGVVLGTRFTVAVEASTPEFRRKVILETNDGGLNTVKSHFHDQINCNTIWHNVYDGRAVRNASYDDHAAGVPFEENHKKFKEAASSGDNSRAVTWSGTAVGLIKDQRPAGDIVRELREEAKERIKKIQAFAA,6.2,0.7923916894982539,s^(-1),wildtype,SABIO, +train_WT_idx001290,train,kcat,esmc,5,WT,1290,1.1.1.21,Homo sapiens,nadph,CCCCCC[N+](=O)[O-],MHFPGHSSKKEESAQAALTKLNSWFPTTKNPVIISAPMYLIANGTLAAEVSKAGGIGFVAGGSDFRPGSSHLTALSTELASARSRLGLTDRPLTPLPGIGVGLILTHTISVPYVTDTVLPILIEHSPQAVWLFANDPDFEASSEPGAKGTAKQIIEALHASGFVVFFQVGTVKDARKAAADGADVIVAQGIDAGGHQLATGSGIVSLVPEVRDMLDREFKEREVVVVAAGGVADGRGVVGALGLGAEGVVLGTRFTVAVEASTPEFRRKVILETNDGGLNTVKSHFHDQINCNTIWHNVYDGRAVRNASYDDHAAGVPFEENHKKFKEAASSGDNSRAVTWSGTAVGLIKDQRPAGDIVRELREEAKERIKKIQAFAA,1.6,0.2041199826559248,s^(-1),wildtype,SABIO, +train_WT_idx001292,train,kcat,esmc,5,WT,1292,1.1.1.21,Homo sapiens,nadph,N=C(O)Cc1c[nH]c2ccccc12,MYDHFNSPSIDILYDYGPFLKKCEMTGGIGSYSAGTPTPRVAIVGAGISGLVAATELLRAGVKDVVLYESRDRIGGRVWSQVFDQTRPRYIAEMGAMRFPPSATGLFHYLKKFGISTSTTFPDPGVVDTELHYRGKRYHWPAGKKPPELFRRVYEGWQSLLSEGYLLEGGSLVAPLDITAMLKSGRLEEAAIAWQGWLNVFRDCSFYNAIVCIFTGRHPPGGDRWARPEDFELFGSLGIGSGGFLPVFQAGFTEILRMVINGYQSDQRLIPDGISSLAARLADQSFDGKALRDRVCFSRVGRISREAEKIIIQTEAGEQRVFDRVIVTSSNRAMQMIHCLTDSESFLSRDVARAVRETHLTGSSKLFILTRTKFWIKNKLPTTIQSDGLVRGVYCLDYQPDEPEGHGVVLLSYTWEDDAQKMLAMPDKKTRCQVLVDDLAAIHPTFASYLLPVDGDYERYVLHHDWLTDPHSAGAFKLNYPGEDVYSQRLFFQPMTANSPNKDTGLYLAGCSCSFAGGWIEGAVQTALNSACAVLRSTGGQLSKGNPLDCINASYRY,13.2,1.1205739312058498,s^(-1),wildtype,SABIO, +train_WT_idx001293,train,kcat,esmc,5,WT,1293,1.1.1.21,Homo sapiens,nadph,O=C(O)C(=O)Cc1c[nH]c2ccccc12,MYDHFNSPSIDILYDYGPFLKKCEMTGGIGSYSAGTPTPRVAIVGAGISGLVAATELLRAGVKDVVLYESRDRIGGRVWSQVFDQTRPRYIAEMGAMRFPPSATGLFHYLKKFGISTSTTFPDPGVVDTELHYRGKRYHWPAGKKPPELFRRVYEGWQSLLSEGYLLEGGSLVAPLDITAMLKSGRLEEAAIAWQGWLNVFRDCSFYNAIVCIFTGRHPPGGDRWARPEDFELFGSLGIGSGGFLPVFQAGFTEILRMVINGYQSDQRLIPDGISSLAARLADQSFDGKALRDRVCFSRVGRISREAEKIIIQTEAGEQRVFDRVIVTSSNRAMQMIHCLTDSESFLSRDVARAVRETHLTGSSKLFILTRTKFWIKNKLPTTIQSDGLVRGVYCLDYQPDEPEGHGVVLLSYTWEDDAQKMLAMPDKKTRCQVLVDDLAAIHPTFASYLLPVDGDYERYVLHHDWLTDPHSAGAFKLNYPGEDVYSQRLFFQPMTANSPNKDTGLYLAGCSCSFAGGWIEGAVQTALNSACAVLRSTGGQLSKGNPLDCINASYRY,13.2,1.1205739312058498,s^(-1),wildtype,SABIO, +train_WT_idx001294,train,kcat,esmc,5,WT,1294,1.1.1.21,Homo sapiens,nadph,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MYDHFNSPSIDILYDYGPFLKKCEMTGGIGSYSAGTPTPRVAIVGAGISGLVAATELLRAGVKDVVLYESRDRIGGRVWSQVFDQTRPRYIAEMGAMRFPPSATGLFHYLKKFGISTSTTFPDPGVVDTELHYRGKRYHWPAGKKPPELFRRVYEGWQSLLSEGYLLEGGSLVAPLDITAMLKSGRLEEAAIAWQGWLNVFRDCSFYNAIVCIFTGRHPPGGDRWARPEDFELFGSLGIGSGGFLPVFQAGFTEILRMVINGYQSDQRLIPDGISSLAARLADQSFDGKALRDRVCFSRVGRISREAEKIIIQTEAGEQRVFDRVIVTSSNRAMQMIHCLTDSESFLSRDVARAVRETHLTGSSKLFILTRTKFWIKNKLPTTIQSDGLVRGVYCLDYQPDEPEGHGVVLLSYTWEDDAQKMLAMPDKKTRCQVLVDDLAAIHPTFASYLLPVDGDYERYVLHHDWLTDPHSAGAFKLNYPGEDVYSQRLFFQPMTANSPNKDTGLYLAGCSCSFAGGWIEGAVQTALNSACAVLRSTGGQLSKGNPLDCINASYRY,13.2,1.1205739312058498,s^(-1),wildtype,SABIO, +train_WT_idx001295,train,kcat,esmc,5,WT,1295,1.1.1.21,Homo sapiens,nadph,N[C@@H](Cc1ccccc1)C(=O)O,MYDHFNSPSIDILYDYGPFLKKCEMTGGIGSYSAGTPTPRVAIVGAGISGLVAATELLRAGVKDVVLYESRDRIGGRVWSQVFDQTRPRYIAEMGAMRFPPSATGLFHYLKKFGISTSTTFPDPGVVDTELHYRGKRYHWPAGKKPPELFRRVYEGWQSLLSEGYLLEGGSLVAPLDITAMLKSGRLEEAAIAWQGWLNVFRDCSFYNAIVCIFTGRHPPGGDRWARPEDFELFGSLGIGSGGFLPVFQAGFTEILRMVINGYQSDQRLIPDGISSLAARLADQSFDGKALRDRVCFSRVGRISREAEKIIIQTEAGEQRVFDRVIVTSSNRAMQMIHCLTDSESFLSRDVARAVRETHLTGSSKLFILTRTKFWIKNKLPTTIQSDGLVRGVYCLDYQPDEPEGHGVVLLSYTWEDDAQKMLAMPDKKTRCQVLVDDLAAIHPTFASYLLPVDGDYERYVLHHDWLTDPHSAGAFKLNYPGEDVYSQRLFFQPMTANSPNKDTGLYLAGCSCSFAGGWIEGAVQTALNSACAVLRSTGGQLSKGNPLDCINASYRY,11.0,1.0413926851582251,s^(-1),wildtype,SABIO, +train_WT_idx001296,train,kcat,esmc,5,WT,1296,1.1.1.21,Homo 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sapiens,nadph,O=Cc1ccc[nH]1,MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFARTTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGKRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG,8.6,0.9344984512435677,s^(-1),wildtype,SABIO, +train_WT_idx001336,train,kcat,esmc,5,WT,1336,1.1.1.21,Homo sapiens,nadph,CC(=O)C1CCCCC1,MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFARTTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGKRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG,3.9,0.5910646070264992,s^(-1),wildtype,SABIO, +train_WT_idx001337,train,kcat,esmc,5,WT,1337,1.1.1.21,Homo 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sapiens,nadph,CC(=O)c1ccc(C)cc1,MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFARTTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGKRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG,6.3,0.7993405494535817,s^(-1),wildtype,SABIO, +train_WT_idx001340,train,kcat,esmc,5,WT,1340,1.1.1.21,Homo 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sapiens,nadph,CC(=O)c1ccc(O)c(C)c1,MSAFNTTLPSLDYDDDTLREHLQGADIPTLLLTVAHLTGDLQILKPNWKPSIAMGVARSGMDLETEAQVREFCLQRLIDFRDSGQPAPGRPTSDQLHILGTWLMGPVIEPYLPLIAEEAVTAEEDLRAPRWHKDHVASGRDFKVVIIGAGESGMIAALRFKQAGVPFVIYEKGNDVGGTWRENTYPGCRVDINSFWYSFSFARGIWDDCFAPAPQVFAYMQAVAREHGLYEHIRFNTEVSDAHWDESTQRWQLLYRDSEGQTQVDSNVVVFAVGQLNRPMIPAIPGIETFKGPMFHSAQWDHDVDWSGKRVGVIGTGASATQFIPQLAQTAAELKVFARTTNWLLPTPDLHEKISDSCKWLLAHVPHYSLWYRVAMAMPQSVGFLEDVMVDVGYPPTELAVSARNDRLRQDISAWMEPQFADRPDLREVLIPDSPVGGKRIVRDNGTWISTLKRDNVSMIRQPIEVITPKGICCVDGTEHEFDLIVYGTGFHASKFLMPINVTGRDGVALHDVWKGDDARAYLGMTVPQFPNMFCMYGPNTGLVVYSTVIQFSEMTASYIVDAVRLLLEGGHQSMEVKTPVFESYNQRVDEGNALRAWGFSKVNSWYKNSKGRVTQNFPFTAVEFWQRTHSVEPTDYQLG,5.4,0.7323937598229685,s^(-1),wildtype,SABIO, +train_WT_idx001343,train,kcat,esmc,5,WT,1343,1.1.1.21,Homo sapiens,nadph,Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C,MKEQITICGAGLVGSLLAVYLIERGFSVRVFEKRKDPRKNEADAGRSINLAISHRGIHALKDAQTGLEKEALKLAVPMYGRAIHDLHGHVSFQAYGEASQHINSIGRGALNKLLITTAENLGVHFLFEHTCTDYHAAGEQWLFSDITGNTVATQSKEIVIGADGAFSIVRSFLSKQQQPQPQIETLEYGYKELEIASAHTETITNNQALHIWPRERFMLIALPNEDGSYTATLFLPLKGEISFEALQSDQDIQLFFKKYFPDTENLFPDLTEQFYRHPTSKLFTIHSSNWFNAHTLLIGDAAHALVPFYGQGMNAGFEDCRILAEIIDGKSKTNWSEIFAEFYNQRKENADAISDLALQNFIEMRDHVADASFLLRKKIEKHLHQELEDAFIPQYTMVSFTDISYKEAMETGLLHQKILDEIMAIPDIEAAWPTEELKNKVITVTKKYI,2.15,0.33243845991560533,s^(-1),wildtype,SABIO, +train_WT_idx001344,train,kcat,esmc,5,WT,1344,1.1.1.21,Homo sapiens,nadph,Nc1ccccc1C(=O)C[C@H](N)C(=O)O,MDSSVIQRKKVAVIGGGLVGSLQACFLAKRNFQIDVYEAREDTRVATFTRGRSINLALSHRGRQALKAVGLEDQIVSQGIPMRARMIHSLSGKKSAIPYGTKSQYILSVSRENLNKDLLTAAEKYPNVKMHFNHRLLKCNPEEGMITVLGSDKVPKDVTCDLIVGCDGAYSTVRSHLMKKPRFDYSQQYIPHGYMELTIPPKNGDYAMEPNYLHIWPRNTFMMIALPNMNKSFTCTLFMPFEEFEKLLTSNDVVDFFQKYFPDAIPLIGEKLLVQDFFLLPAQPMISVKCSSFHFKSHCVLLGDAAHAIVPFFGQGMNAGFEDCLVFDELMDKFSNDLSLCLPVFSRLRIPDDHAISDLSMYNYIEMRAHVNSSWFIFQKNMERFLHAIMPSTFIPLYTMVTFSRIRYHEAVQRWHWQKKVINKGLFFLGSLIAISSTYLLIHYMSPRSFLRLRRPWNWIAHFRNTTCFPAKAVDSLEQISNLISR,0.24,-0.619788758288394,s^(-1),wildtype,SABIO, +train_WT_idx001345,train,kcat,esmc,5,WT,1345,1.1.1.21,Homo sapiens,nadph,Nc1ccccc1C(=O)C[C@H](N)C(=O)O,MTATDNARQVTIIGAGLAGTLVARLLARNGWQVNLFERRPDPRIETGARGRSINLALAERGAHALRLAGLEREVLAEAVMMRGRMVHVPGTPPNLQPYGRDDSEVIWSINRDRLNRILLDGAEAAGASIHFNLGLDSVDFARQRLTLSNVSGERLEKRFHLLIGADGCNSAVRQAMASVVDLGEHLETQPHGYKELQITPEASAQFNLEPNALHIWPHGDYMCIALPNLDRSFTVTLFLHHQSPAAQPASPCFAQLVDGHAARRFFQRQFPDLSPMLDSLEQDFEHHPTGKLATLRLTTWHVGGQAVLLGDAAHPMVPFHGQGMNCALEDAVALAEHLQSAADNASALAAFTAQRQPDALAIQAMALENYVEMSSKVASPTYLLERELGQIMAQRQPTRFIPRYSMVTFSRLPYAQAMARGQIQEQLLKFAVANHSDLTSINLDAVEHEVTRCLPPLSHLC,1.785,0.251638220448212,s^(-1),wildtype,SABIO, +train_WT_idx001346,train,kcat,esmc,5,WT,1346,1.1.1.21,Homo sapiens,nadph,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MTATDNARQVTIIGAGLAGTLVARLLARNGWQVNLFERRPDPRIETGARGRSINLALAERGAHALRLAGLEREVLAEAVMMRGRMVHVPGTPPNLQPYGRDDSEVIWSINRDRLNRILLDGAEAAGASIHFNLGLDSVDFARQRLTLSNVSGERLEKRFHLLIGADGCNSAVRQAMASVVDLGEHLETQPHGYKELQITPEASAQFNLEPNALHIWPHGDYMCIALPNLDRSFTVTLFLHHQSPAAQPASPCFAQLVDGHAARRFFQRQFPDLSPMLDSLEQDFEHHPTGKLATLRLTTWHVGGQAVLLGDAAHPMVPFHGQGMNCALEDAVALAEHLQSAADNASALAAFTAQRQPDALAIQAMALENYVEMSSKVASPTYLLERELGQIMAQRQPTRFIPRYSMVTFSRLPYAQAMARGQIQEQLLKFAVANHSDLTSINLDAVEHEVTRCLPPLSHLC,1.27,0.10380372095595687,s^(-1),wildtype,SABIO, +train_WT_idx001348,train,kcat,esmc,5,WT,1348,1.1.1.21,Homo sapiens,nadph,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MTEHLDVVIVGAGISGVSAAWHLQDRCPTKSYAILEKRESMGGTWDLFRYPGIRSDSDMYTLGFRFRPWTGRQAIADGKPILEYVKSTAAMYGIDRHIRFHHKVISADWSTAENRWTVHIQSHGTLSALTCEFLFLCSGYYNYDEGYSPRFAGSEDFVGPIIHPQHWPEDLDYDAKNIVVIGSGATAVTLVPALADSGAKHVTMLQRSPTYIVSQPDRDGIAEKLNRWLPETMAYTAVRWKNVLRQAAVYSACQKWPRRMRKMFLSLIQRQLPEGYDVRKHFGPHYNPWDQRLCLVPNGDLFRAIRHGKVEVVTDTIERFTATGIRLNSGRELPADIIITATGLNLQLFGGATATIDGQQVDITTTMAYKGMMLSGIPNMAYTVGYTNASWTLKADLVSEFVCRLLNYMDDNGFDTVVVERPGSDVEERPFMEFTPGYVLRSLDELPKQGSRTPWRLNQNYLRDIRLIRRGKIDDEGLRFAKRPAPVGV,0.017,-1.7695510786217261,s^(-1),wildtype,SABIO, +train_WT_idx001349,train,kcat,esmc,5,WT,1349,1.1.1.21,Homo sapiens,nadph,CC(=O)Cc1ccccc1,MTEHLDVVIVGAGISGVSAAWHLQDRCPTKSYAILEKRESMGGTWDLFRYPGIRSDSDMYTLGFRFRPWTGRQAIADGKPILEYVKSTAAMYGIDRHIRFHHKVISADWSTAENRWTVHIQSHGTLSALTCEFLFLCSGYYNYDEGYSPRFAGSEDFVGPIIHPQHWPEDLDYDAKNIVVIGSGATAVTLVPALADSGAKHVTMLQRSPTYIVSQPDRDGIAEKLNRWLPETMAYTAVRWKNVLRQAAVYSACQKWPRRMRKMFLSLIQRQLPEGYDVRKHFGPHYNPWDQRLCLVPNGDLFRAIRHGKVEVVTDTIERFTATGIRLNSGRELPADIIITATGLNLQLFGGATATIDGQQVDITTTMAYKGMMLSGIPNMAYTVGYTNASWTLKADLVSEFVCRLLNYMDDNGFDTVVVERPGSDVEERPFMEFTPGYVLRSLDELPKQGSRTPWRLNQNYLRDIRLIRRGKIDDEGLRFAKRPAPVGV,0.26,-0.585026652029182,s^(-1),wildtype,SABIO, +train_WT_idx001351,train,kcat,esmc,5,WT,1351,1.1.1.21,Homo sapiens,nadph,CCOc1ccc2ccc(=O)oc2c1,MLASGMLLVALLVCLTVMVLMSVWQQRKSKGKLPPGPTPLPFIGNYLQLNTEQMYNSLMKISERYGPVFTIHLGPRRVVVLCGHDAVREALVDQAEEFSGRGEQATFDWVFKGYGVVFSNGERAKQLRRFSIATLRDFGVGKRGIEERIQEEAGFLIDALRGTGGANIDPTFFLSRTVSNVISSIVFGDRFDYKDKEFLSLLRMMLGIFQFTSTSTGQLYEMFSSVMKHLPGPQQQAFQLLQGLEDFIAKKVEHNQRTLDPNSPRDFIDSFLIRMQEEEKNPNTEFYLKNLVMTTLNLFIGGTETVSTTLRYGFLLLMKHPEVEAKVHEEIDRVIGKNRQPKFEDRAKMPYMEAVIHEIQRFGDVIPMSLARRVKKDTKFRDFFLPKGTEVYPMLGSVLRDPSFFSNPQDFNPQHFLNEKGQFKKSDAFVPFSIGKRNCFGEGLARMELFLFFTTVMQNFRLKSSQSPKDIDVSPKHVGFATIPRNYTMSFLPR,0.1583333,-0.8004277365252227,s^(-1),wildtype,SABIO, +train_WT_idx001352,train,kcat,esmc,5,WT,1352,1.1.1.21,Homo sapiens,nadph,COc1ccc2ccc(=O)oc2c1,MLASGMLLVALLVCLTVMVLMSVWQQRKSKGKLPPGPTPLPFIGNYLQLNTEQMYNSLMKISERYGPVFTIHLGPRRVVVLCGHDAVREALVDQAEEFSGRGEQATFDWVFKGYGVVFSNGERAKQLRRFSIATLRDFGVGKRGIEERIQEEAGFLIDALRGTGGANIDPTFFLSRTVSNVISSIVFGDRFDYKDKEFLSLLRMMLGIFQFTSTSTGQLYEMFSSVMKHLPGPQQQAFQLLQGLEDFIAKKVEHNQRTLDPNSPRDFIDSFLIRMQEEEKNPNTEFYLKNLVMTTLNLFIGGTETVSTTLRYGFLLLMKHPEVEAKVHEEIDRVIGKNRQPKFEDRAKMPYMEAVIHEIQRFGDVIPMSLARRVKKDTKFRDFFLPKGTEVYPMLGSVLRDPSFFSNPQDFNPQHFLNEKGQFKKSDAFVPFSIGKRNCFGEGLARMELFLFFTTVMQNFRLKSSQSPKDIDVSPKHVGFATIPRNYTMSFLPR,0.037,-1.431798275933005,s^(-1),wildtype,SABIO, +train_WT_idx001355,train,kcat,esmc,5,WT,1355,1.1.1.21,Homo sapiens,nadph,COc1ccc2[nH]cc(CCN=C(C)O)c2c1,MALSQSVPFSATELLLASAIFCLVFWVLKGLRPRVPKGLKSPPEPWGWPLLGHVLTLGKNPHLALSRMSQRYGDVLQIRIGSTPVLVLSRLDTIRQALVRQGDDFKGRPDLYTSTLITDGQSLTFSTDSGPVWAARRRLAQNALNTFSIASDPASSSSCYLEEHVSKEAKALISRLQELMAGPGHFDPYNQVVVSVANVIGAMCFGQHFPESSDEMLSLVKNTHEFVETASSGNPLDFFPILRYLPNPALQRFKAFNQRFLWFLQKTVQEHYQDFDKNSVRDITGALFKHSKKGPRASGNLIPQEKIVNLVNDIFGAGFDTVTTAISWSLMYLVTKPEIQRKIQKELDTVIGRERRPRLSDRPQLPYLEAFILETFRHSSFLPFTIPHSTTRDTTLNGFYIPKKCCVFVNQWQVNHDPELWEDPSEFRPERFLTADGTAINKPLSEKMMLFGMGKRRCIGEVLAKWEIFLFLAILLQQLEFSVPPGVKVDLTPIYGLTMKHARCEHVQARLRFSIN,0.1766667,-0.7528453031765261,s^(-1),wildtype,SABIO, +train_WT_idx001356,train,kcat,esmc,5,WT,1356,1.1.1.21,Homo sapiens,nadph,COc1ccc2[nH]cc(CCN=C(C)O)c2c1,MGTSLSPNDPWPLNPLSIQQTTLLLLLSVLATVHVGQRLLRQRRRQLRSAPPGPFAWPLIGNAAAVGQAAHLSFARLARRYGDVFQIRLGSCPIVVLNGERAIHQALVQQGSAFADRPAFASFRVVSGGRSMAFGHYSEHWKVQRRAAHSMMRNFFTRQPRSRQVLEGHVLSEARELVALLVRGSADGAFLDPRPLTVVAVANVMSAVCFGCRYSHDDPEFRELLSHNEEFGRTVGAGSLVDVMPWLQYFPNPVRTVFREFEQLNRNFSNFILDKFLRHCESLRPGAAPRDMMDAFILSAEKKAAGDSHGGGARLDLENVPATITDIFGASQDTLSTALQWLLLLFTRYPDVQTRVQAELDQVVGRDRLPCMGDQPNLPYVLAFLYEAMRFSSFVPVTIPHATTANTSVLGYHIPKDTVVFVNQWSVNHDPLKWPNPENFDPARFLDKDGLINKDLTSRVMIFSVGKRRCIGEELSKMQLFLFISILAHQCDFRANPNEPAKMNFSYGLTIKPKSFKVNVTLRESMELLDSAVQNLQAKETCQ,0.0885,-1.0530567293021746,s^(-1),wildtype,SABIO, +train_WT_idx001357,train,kcat,esmc,5,WT,1357,1.1.1.21,Homo sapiens,nadph,CCOc1ccc2nc3ccc(=O)cc-3oc2c1,MALSQSVPFSATELLLASAIFCLVFWVLKGLRPRVPKGLKSPPEPWGWPLLGHVLTLGKNPHLALSRMSQRYGDVLQIRIGSTPVLVLSRLDTIRQALVRQGDDFKGRPDLYTSTLITDGQSLTFSTDSGPVWAARRRLAQNALNTFSIASDPASSSSCYLEEHVSKEAKALISRLQELMAGPGHFDPYNQVVVSVANVIGAMCFGQHFPESSDEMLSLVKNTHEFVETASSGNPLDFFPILRYLPNPALQRFKAFNQRFLWFLQKTVQEHYQDFDKNSVRDITGALFKHSKKGPRASGNLIPQEKIVNLVNDIFGAGFDTVTTAISWSLMYLVTKPEIQRKIQKELDTVIGRERRPRLSDRPQLPYLEAFILETFRHSSFLPFTIPHSTTRDTTLNGFYIPKKCCVFVNQWQVNHDPELWEDPSEFRPERFLTADGTAINKPLSEKMMLFGMGKRRCIGEVLAKWEIFLFLAILLQQLEFSVPPGVKVDLTPIYGLTMKHARCEHVQARLRFSIN,0.0185,-1.7328282715969863,s^(-1),wildtype,SABIO, +train_WT_idx001360,train,kcat,esmc,5,WT,1360,1.1.1.21,Homo sapiens,p-nitrobenzaldehyde,Oc1ccc2c(cc3ccc4cccc5ccc2c3c45)c1O,MGTSLSPNDPWPLNPLSIQQTTLLLLLSVLATVHVGQRLLRQRRRQLRSAPPGPFAWPLIGNAAAVGQAAHLSFARLARRYGDVFQIRLGSCPIVVLNGERAIHQALVQQGSAFADRPAFASFRVVSGGRSMAFGHYSEHWKVQRRAAHSMMRNFFTRQPRSRQVLEGHVLSEARELVALLVRGSADGAFLDPRPLTVVAVANVMSAVCFGCRYSHDDPEFRELLSHNEEFGRTVGAGSLVDVMPWLQYFPNPVRTVFREFEQLNRNFSNFILDKFLRHCESLRPGAAPRDMMDAFILSAEKKAAGDSHGGGARLDLENVPATITDIFGASQDTLSTALQWLLLLFTRYPDVQTRVQAELDQVVGRDRLPCMGDQPNLPYVLAFLYEAMRFSSFVPVTIPHATTANTSVLGYHIPKDTVVFVNQWSVNHDPLKWPNPENFDPARFLDKDGLINKDLTSRVMIFSVGKRRCIGEELSKMQLFLFISILAHQCDFRANPNEPAKMNFSYGLTIKPKSFKVNVTLRESMELLDSAVQNLQAKETCQ,0.012833335,-1.8916604688092846,s^(-1),wildtype,SABIO, +train_WT_idx001361,train,kcat,esmc,5,WT,1361,1.1.1.21,Homo sapiens,p-nitrobenzaldehyde,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MGTSLSPNDPWPLNPLSIQQTTLLLLLSVLATVHVGQRLLRQRRRQLRSAPPGPFAWPLIGNAAAVGQAAHLSFARLARRYGDVFQIRLGSCPIVVLNGERAIHQALVQQGSAFADRPAFASFRVVSGGRSMAFGHYSEHWKVQRRAAHSMMRNFFTRQPRSRQVLEGHVLSEARELVALLVRGSADGAFLDPRPLTVVAVANVMSAVCFGCRYSHDDPEFRELLSHNEEFGRTVGAGSLVDVMPWLQYFPNPVRTVFREFEQLNRNFSNFILDKFLRHCESLRPGAAPRDMMDAFILSAEKKAAGDSHGGGARLDLENVPATITDIFGASQDTLSTALQWLLLLFTRYPDVQTRVQAELDQVVGRDRLPCMGDQPNLPYVLAFLYEAMRFSSFVPVTIPHATTANTSVLGYHIPKDTVVFVNQWSVNHDPLKWPNPENFDPARFLDKDGLINKDLTSRVMIFSVGKRRCIGEELSKMQLFLFISILAHQCDFRANPNEPAKMNFSYGLTIKPKSFKVNVTLRESMELLDSAVQNLQAKETCQ,0.01133333,-1.9456424654110973,s^(-1),wildtype,SABIO, +train_WT_idx001363,train,kcat,esmc,5,WT,1363,1.1.1.21,Homo sapiens,d-xylose,CCc1cccc2cc(C(O)CNC(C)(C)C)oc12,MGLLIGDDLWAVVIFTAIFLLLVDLVHRHKFWTAHYPPGPVPLPGLGNLLQVDFENMPYSLYKLRSRYGDVFSLQIAWKPVVVINGLKAVRELLVTYGEDTADRPLLPIYNHLGYGNKSKGVVLAPYGPEWREQRRFSVSTLRDFGVGKKSLEQWVTEEAGHLCDTFAKEAEHPFNPSILLSKAVSNVIASLVYARRFEYEDPFFNRMLKTLKESFGEDTGFMAEVLNAIPILLQIPGLPGKVFPKLNSFIALVDKMLIEHKKSWDPAQPPRDMTDAFLAEMQKAKGNPESSFNDENLRLVVIDLFMAGMVTTSTTLSWALLLMILHPDVQRRVHEEIDEVIGQVRRPEMADQARMPFTNAVIHEVQRFADIVPTNIPHMTSRDIKFQGFLIPKGTTLIPNLSSVLKDETVWEKPLRFHPEHFLDAQGNFVKHEAFMPFSAGRRACLGEPLARMELFLFFTCLLQRFSFSVLAGRPRPSTHGVYALPVTPQPYQLCAVAR,0.105,-0.978810700930062,s^(-1),wildtype,SABIO, +train_WT_idx001364,train,kcat,esmc,5,WT,1364,1.1.1.21,Homo sapiens,d-xylose,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MELLAGTGLWPMAIFTVIFILLVDLMHRRQRWTSRYPPGPVPWPVLGNLLQVDLCNMPYSMYKLQNRYGDVFSLQMGWKPVVVINGLKAVQELLVTCGEDTADRPEMPIFQHIGYGHKAKGVVLAPYGPEWREQRRFSVSTLRNFGVGKKSLEQWVTDEASHLCDALTAEAGRPLDPYTLLNKAVCNVIASLIYARRFDYGDPDFIKVLKILKESMGEQTGLFPEVLNMFPVLLRIPGLADKVFPGQKTFLTMVDNLVTEHKKTWDPDQPPRDLTDAFLAEIEKAKGNPESSFNDANLRLVVNDLFGAGMVTTSITLTWALLLMILHPDVQCRVQQEIDEVIGQVRHPEMADQAHMPFTNAVIHEVQRFADIVPMNLPHKTSRDIEVQGFLIPKGTTLIPNLSSVLKDETVWEKPLRFHPEHFLDAQGNFVKHEAFMPFSAGRRACLGEPLARMELFLFFTCLLQRFSFSVPTGQPRPSDYGVFAFLLSPSPYQLCAFKR,0.1333333,-0.8750613719653342,s^(-1),wildtype,SABIO, +train_WT_idx001365,train,kcat,esmc,5,WT,1365,1.1.1.21,Homo sapiens,d-xylose,CC1(C)[C@H](C(=O)O[C@H](C#N)c2cccc(Oc3ccccc3)c2)[C@@H]1C=C(Br)Br,MDLVMLLVLTLTCLILLSIWRQSSGRGKLPPGPIPLPIIGNIFQLNVKNITQSLTSFSKVYGPVFTLYFGTKPTVILHGYEAVKEALIDHGEEFAERGSFPVAEKINKDLGIVFSHGNRWKEIRRFTLTTLRNLGMGKRNIEDRVQEEARCLVEELRKTNGSPCDPTFILGCAPCNVICSIIFQNRFDYKDQDFLNLMEKLNENMKILSSPWTQFCSFFPVLIDYCPGSHTTLAKNVYHIRNYLLKKIKEHQESLDVTNPRDFIDYYLIKWKQENHNPHSEFTLENLSITVTDLFGAGTETTSTTLRYALLLLLKCPEVTAKVQEEIDRVVGKHRSPCMQDRSRMPYTDAHDHEVQRFIDLIPTNLPHAVTCDIKFRNYLIPKGTTIITSLSSVLHDSKEFPDPEIFDPGHFLDGNGKFKKSDYFMPFSAGKRMCAGEGLARMELFLFLTTILQNFKLKSVLHPKDIDTTPVFNGFASLPPFYELCFIPL,2.5,0.3979400086720376,s^(-1),wildtype,SABIO, +train_WT_idx001366,train,kcat,esmc,5,WT,1366,1.1.1.21,Homo sapiens,d-xylose,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MEPFVVLVLCLSFMLLFSLWRQSCRRRKLPPGPTPLPIIGNMLQIDVKDICKSFTNFSKVYGPVFTVYFGMNPIVVFHGYEAVKEALIDNGEEFSGRGNSPISQRITKGLGIISSNGKRWKEIRRFSLTTLRNFGMGKRSIEDRVQEEAHCLVEELRKTKASPCDPTFILGCAPCNVICSVVFQKRFDYKDQNFLTLMKRFNENFRILNSPWIQVCNNFPLLIDCFPGTHNKVLKNVALTRSYIREKVKEHQASLDVNNPRDFIDCFLIKMEQEKDNQKSEFNIENLVGTVADLFVAGTETTSTTLRYGLLLLLKHPEVTAKVQEEIDHVIGRHRSPCMQDRSHMPYTDAVVHEIQRYSDLVPTGVPHAVTTDTKFRNYLIPKGTTIMALLTSVLHDDKEFPNPNIFDPGHFLDKNGNFKKSDYFMPFSAGKRICAGEGLARMELFLFLTTILQNFNLKSVDDLKNLNTTAVTKGIVSLPPSYQICFIPV,0.7116667,-0.14772335501695835,s^(-1),wildtype,SABIO, +train_WT_idx001367,train,kcat,esmc,5,WT,1367,1.1.1.21,Homo sapiens,d-xylose,CC1(C)[C@H](C(=O)O[C@H](C#N)c2cccc(Oc3ccccc3)c2)[C@@H]1C=C(Br)Br,MDPFVVLVLCLSCLLLLSIWRQSSGRGKLPPGPTPLPVIGNILQIDIKDVSKSLTNLSKIYGPVFTLYFGLERMVVLHGYEVVKEALIDLGEEFSGRGHFPLAERANRGFGIVFSNGKRWKEIRRFSLMTLRNFGMGKRSIEDRVQEEARCLVEELRKTKASPCDPTFILGCAPCNVICSIIFQKRFDYKDQQFLNLMEKLNENIRIVSTPWIQICNNFPTIIDYFPGTHNKLLKNLAFMESDILEKVKEHQESMDINNPRDFIDCFLIKMEKEKQNQQSEFTIENLVITAADLLGAGTETTSTTLRYALLLLLKHPEVTAKVQEEIERVIGRNRSPCMQDRGHMPYTDAVVHEVQRYIDLIPTSLPHAVTCDVKFRNYLIPKGTTILTSLTSVLHDNKEFPNPEMFDPRHFLDEGGNFKKSNYFMPFSAGKRICVGEGLARMELFLFLTFILQNFNLKSLIDPKDLDTTPVVNGFASVPPFYQLCFIPV,1.026667,0.01142960278546085,s^(-1),wildtype,SABIO, +train_WT_idx001368,train,kcat,esmc,5,WT,1368,1.1.1.21,Homo sapiens,d-xylose,CC(C)[C@H](C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1,MDLVMLLVLTLTCLILLSIWRQSSGRGKLPPGPIPLPIIGNIFQLNVKNITQSLTSFSKVYGPVFTLYFGTKPTVILHGYEAVKEALIDHGEEFAERGSFPVAEKINKDLGIVFSHGNRWKEIRRFTLTTLRNLGMGKRNIEDRVQEEARCLVEELRKTNGSPCDPTFILGCAPCNVICSIIFQNRFDYKDQDFLNLMEKLNENMKILSSPWTQFCSFFPVLIDYCPGSHTTLAKNVYHIRNYLLKKIKEHQESLDVTNPRDFIDYYLIKWKQENHNPHSEFTLENLSITVTDLFGAGTETTSTTLRYALLLLLKCPEVTAKVQEEIDRVVGKHRSPCMQDRSRMPYTDAHDHEVQRFIDLIPTNLPHAVTCDIKFRNYLIPKGTTIITSLSSVLHDSKEFPDPEIFDPGHFLDGNGKFKKSDYFMPFSAGKRMCAGEGLARMELFLFLTTILQNFKLKSVLHPKDIDTTPVFNGFASLPPFYELCFIPL,2.636667,0.42105528368249634,s^(-1),wildtype,SABIO, +train_WT_idx001369,train,kcat,esmc,5,WT,1369,1.1.1.21,Homo sapiens,d-xylose,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MDPVLVLVLTLSSLLLLSLWRQSFGRGKLPPGPTPLPIIGNTLQIYMKDIGQSIKKFSKVYGPIFTLYLGMKPFVVLHGYEAVKEALVDLGEEFSGRGSFPVSERVNKGLGVIFSNGMQWKEIRRFSIMTLRTFGMGKRTIEDRIQEEAQCLVEELRKSKGAPFDPTFILGCAPCNVICSIIFQNRFDYKDPTFLNLMHRFNENFRLFSSPWLQVCNTFPAIIDYFPGSHNQVLKNFFYIKNYVLEKVKEHQESLDKDNPRDFIDCFLNKMEQEKHNPQSEFTLESLVATVTDMFGAGTETTSTTLRYGLLLLLKHVDVTAKVQEEIERVIGRNRSPCMKDRSQMPYTDAVVHEIQRYIDLVPTNLPHLVTRDIKFRNYFIPKGTNVIVSLSSILHDDKEFPNPEKFDPGHFLDERGNFKKSDYFMPFSAGKRICAGEALARTELFLFFTTILQNFNLKSLVDVKDIDTTPAISGFGHLPPFYEACFIPVQRADSLSSHL,3.656667,0.5630854124443342,s^(-1),wildtype,SABIO, +train_WT_idx001370,train,kcat,esmc,5,WT,1370,1.1.1.21,Homo sapiens,d-xylose,CC(C)[C@H](C(=O)O[C@H](C#N)c1cccc(Oc2ccccc2)c1)c1ccc(Cl)cc1,MDLLSALTLETWVLLAVILVLLYRLGTHRHGIFKKQGIPGPKPLPFLGTVLNYYKGLGRFDMECYKKYGKIWGLFDGQTPVFAIMDTEMIKNVLVKECFSVFTNRRDFGPVGIMGKAVSVAKDEEWKRYRALLSPTFTSGRLKEMFPIIEQYGDILVKYLKQEAETGKPVTMKKVFGAYSMDVITSTSFGVNVDSLNNPKDPFVEKTKKLLRFDFFDPLFLSVVLFPFLTPIYEMLNICMFPKDSIAFFQKFVHRIKETRLDSKHKHRVDFLQLMLNAHNNSKDEVSHKALSDVEIIAQSVIFIFAGYETTSSTLSFVLYFLATHPDIQKKLQEEIDGALPSKAPPTYDIVMEMEYLDMVLNETLRLYPIGNRLERVCKKDIELDGLFIPKGSVVTIPTYALHHDPQHWPKPEEFHPERFSKENKGSIDPYVYLPFGNGPRNCIGMRFALMNMKLALTKVLQNFSFQPCKETQIPLKLSRQAILEPEKPIVLKVLPRDAVINGA,0.6583333,-0.18155417674677798,s^(-1),wildtype,SABIO, +train_WT_idx001371,train,kcat,esmc,5,WT,1371,1.1.1.21,Homo sapiens,d-xylose,CCOc1ccc(N=C(C)O)cc1,MLASGLLLVTLLACLTVMVLMSVWRQRKSRGKLPPGPTPLPFIGNYLQLNTEQMYNSLMKISERYGPVFTIHLGPRRVVVLCGHDAVKEALVDQAEEFSGRGEQATFDWLFKGYGVAFSNGERAKQLRRFSIATLRGFGVGKRGIEERIQEEAGFLIDALRGTHGANIDPTFFLSRTVSNVISSIVFGDRFDYEDKEFLSLLRMMLGSFQFTATSTGQLYEMFSSVMKHLPGPQQQAFKELQGLEDFIAKKVEHNQRTLDPNSPRDFIDSFLIRMQEEEKNPNTEFYLKNLVMTTLNLFFAGTETVSTTLRYGFLLLMKHPEVEAKVHEEIDRVIGKNRQPKFEDRAKMPYTEAVIHEIQRFGDMLPMGLAHRVNKDTKFRDFFLPKGTEVFPMLGSVLRDPRFFSNPRDFNPQHFLDKKGQFKKSDAFVPFSIGKRYCFGEGLARMELFLFFTTIMQNFRFKSPQSPKDIDVSPKHVGFATIPRNYTMSFLPR,0.06366667,-1.1960878647340045,s^(-1),wildtype,SABIO, +train_WT_idx001372,train,kcat,esmc,5,WT,1372,1.1.1.21,Homo sapiens,d-lyxose,Cn1c(=N)[nH]c2ncc(-c3ccccc3)cc21,MALSQSVPFSATELLLASAIFCLVFWVLKGLRPRVPKGLKSPPEPWGWPLLGHVLTLGKNPHLALSRMSQRYGDVLQIRIGSTPVLVLSRLDTIRQALVRQGDDFKGRPDLYTSTLITDGQSLTFSTDSGPVWAARRRLAQNALNTFSIASDPASSSSCYLEEHVSKEAKALISRLQELMAGPGHFDPYNQVVVSVANVIGAMCFGQHFPESSDEMLSLVKNTHEFVETASSGNPLDFFPILRYLPNPALQRFKAFNQRFLWFLQKTVQEHYQDFDKNSVRDITGALFKHSKKGPRASGNLIPQEKIVNLVNDIFGAGFDTVTTAISWSLMYLVTKPEIQRKIQKELDTVIGRERRPRLSDRPQLPYLEAFILETFRHSSFLPFTIPHSTTRDTTLNGFYIPKKCCVFVNQWQVNHDPELWEDPSEFRPERFLTADGTAINKPLSEKMMLFGMGKRRCIGEVLAKWEIFLFLAILLQQLEFSVPPGVKVDLTPIYGLTMKHARCEHVQARLRFSIN,0.1833333,-0.7367586441880588,s^(-1),wildtype,SABIO, +train_WT_idx001373,train,kcat,esmc,5,WT,1373,1.1.1.21,Homo sapiens,glyceraldehyde,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1,MGTSLSPNDPWPLNPLSIQQTTLLLLLSVLATVHVGQRLLRQRRRQLRSAPPGPFAWPLIGNAAAVGQAAHLSFARLARRYGDVFQIRLGSCPIVVLNGERAIHQALVQQGSAFADRPAFASFRVVSGGRSMAFGHYSEHWKVQRRAAHSMMRNFFTRQPRSRQVLEGHVLSEARELVALLVRGSADGAFLDPRPLTVVAVANVMSAVCFGCRYSHDDPEFRELLSHNEEFGRTVGAGSLVDVMPWLQYFPNPVRTVFREFEQLNRNFSNFILDKFLRHCESLRPGAAPRDMMDAFILSAEKKAAGDSHGGGARLDLENVPATITDIFGASQDTLSTALQWLLLLFTRYPDVQTRVQAELDQVVGRDRLPCMGDQPNLPYVLAFLYEAMRFSSFVPVTIPHATTANTSVLGYHIPKDTVVFVNQWSVNHDPLKWPNPENFDPARFLDKDGLINKDLTSRVMIFSVGKRRCIGEELSKMQLFLFISILAHQCDFRANPNEPAKMNFSYGLTIKPKSFKVNVTLRESMELLDSAVQNLQAKETCQ,0.0025,-2.6020599913279625,s^(-1),wildtype,SABIO, +train_WT_idx001374,train,kcat,esmc,5,WT,1374,1.1.1.21,Homo sapiens,glyceraldehyde,CC1=C(/C=C/C(C)=C/C=C/C(C)=C/CO)C(C)(C)CCC1,MATSLSADSPQQLSSLSTQQTTLLLLFSVLAAVHLGQWLLRQWQRKPWSSPPGPFPWPLIGNAAAVGQASHLYFARLARRYGDVFQIRLGSCPVVVLNGESAIHQALVQQGSIFADRPPFASFRVVSGGRSLAFGHYSEHWKTQRRSAYSTMRAFSTRHPRSRGLLEGHALAEARELVAVLVRRCAGGAFLDPTQPVIVAVANVMSAVCFGCRYNHDDAEFLELLSHNEEFGRTVGAGSLVDVLPWLQLFPNPVRTTFRKFEQLNRNFSNFVLDKFLRHRESLVPGAAPRDMTDAFILSAEKKASGAPGDDSSGLDLEDVPATITDIFGASQDTLSTALLWLLILFTRYPDVQARVQAELDQVVGRDRLPCMSDQPNLPYVMAFLYESMRFSSFLPVTIPHATTANTFVLGYYIPKNTVVFVNQWSVNHDPAKWPNPEDFDPARFLDKDGFINKALASSVMIFSVGKRRCIGEELSKMLLFLFISILAHQCNFKANQNESSNMSFSYGLTIKPKSFRIHVSLRESMELLDNAVKKLQTEEGCK,0.004,-2.3979400086720375,s^(-1),wildtype,SABIO, +train_WT_idx001376,train,kcat,esmc,5,WT,1376,1.1.1.21,Bos taurus,nadph,Cc1c2ccccc2c(C)c2c1ccc1ccccc12,MATSLSADSPQQLSSLSTQQTTLLLLFSVLAAVHLGQWLLRQWQRKPWSSPPGPFPWPLIGNAAAVGQASHLYFARLARRYGDVFQIRLGSCPVVVLNGESAIHQALVQQGSIFADRPPFASFRVVSGGRSLAFGHYSEHWKTQRRSAYSTMRAFSTRHPRSRGLLEGHALAEARELVAVLVRRCAGGAFLDPTQPVIVAVANVMSAVCFGCRYNHDDAEFLELLSHNEEFGRTVGAGSLVDVLPWLQLFPNPVRTTFRKFEQLNRNFSNFVLDKFLRHRESLVPGAAPRDMTDAFILSAEKKASGAPGDDSSGLDLEDVPATITDIFGASQDTLSTALLWLLILFTRYPDVQARVQAELDQVVGRDRLPCMSDQPNLPYVMAFLYESMRFSSFLPVTIPHATTANTFVLGYYIPKNTVVFVNQWSVNHDPAKWPNPEDFDPARFLDKDGFINKALASSVMIFSVGKRRCIGEELSKMLLFLFISILAHQCNFKANQNESSNMSFSYGLTIKPKSFRIHVSLRESMELLDNAVKKLQTEEGCK,0.138,-0.8601209135987634,s^(-1),wildtype,SABIO, +train_WT_idx001377,train,kcat,esmc,5,WT,1377,1.1.1.21,Bos taurus,nadph,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-],MLFPISMSATEFLLASVIFCLVFWVIRASRPQVPKGLKNPPGPWGWPLIGHMLTLGKNPHLALSRMSQQYGDVLQIRIGSTPVVVLSGLDTIRQALVRQGDDFKGRPDLYTFTLISNGQSMSFSPDSGPVWAARRRLAQNGLKSFSIASDPASSTSCYLEEHVSKEAEVLISTLQELMAGPGHFNPYRYVVVSVTNVICAICFGRRYDHNHQELLSLVNLNNNFGEVVGSGNPADFIPILRYLPNPSLNAFKDLNEKFYSFMQKMVKEHYKTFEKGHIRDITDSLIEHCQEKQLDENANVQLSDEKIINIVLDLFGAGFDTVTTAISWSLMYLVMNPRVQRKIQEELDTVIGRSRRPRLSDRSHLPYMEAFILETFRHSSFVPFTIPHSTTRDTSLKGFYIPKGRCVFVNQWQINHDQKLWVNPSEFLPERFLTPDGAIDKVLSEKVIIFGMGKRKCIGETIARWEVFLFLAILLQRVEFSVPLGVKVDMTPIYGLTMKHACCEHFQMQLRS,0.1933333,-0.7136933360350906,s^(-1),wildtype,SABIO, +train_WT_idx001378,train,kcat,esmc,5,WT,1378,1.1.1.21,Bos taurus,nadph,CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,MDSLVVLVLCLSCLLLLSLWRQSSGRGKLPPGPTPLPVIGNILQIGIKDISKSLTNLSKVYGPVFTLYFGLKPIVVLHGYEAVKEALIDLGEEFSGRGIFPLAERANRGFGIVFSNGKKWKEIRRFSLMTLRNFGMGKRSIEDRVQEEARCLVEELRKTKASPCDPTFILGCAPCNVICSIIFHKRFDYKDQQFLNLMEKLNENIKILSSPWIQICNNFSPIIDYFPGTHNKLLKNVAFMKSYILEKVKEHQESMDMNNPQDFIDCFLMKMEKEKHNQPSEFTIESLENTAVDLFGAGTETTSTTLRYALLLLLKHPEVTAKVQEEIERVIGRNRSPCMQDRSHMPYTDAVVHEVQRYIDLLPTSLPHAVTCDIKFRNYLIPKGTTILISLTSVLHDNKEFPNPEMFDPHHFLDEGGNFKKSKYFMPFSAGKRICVGEALAGMELFLFLTSILQNFNLKSLVDPKNLDTTPVVNGFASVPPFYQLCFIPV,0.09833333,-1.0072992534633465,s^(-1),wildtype,SABIO, +train_WT_idx001379,train,kcat,esmc,5,WT,1379,1.1.1.21,Bos taurus,nadph,CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSIIFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQMEYLDMVVNETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFSKKNKDNIDPYIYTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLGGLLQPEKPVVLKVESRDGTVSGA,0.185,-0.7328282715969863,s^(-1),wildtype,SABIO, +train_WT_idx001380,train,kcat,esmc,5,WT,1380,1.1.1.21,Bos taurus,2-fluoro-d-glucose,CCCCc1nc(C)c(CC(=S)N(C)C)c(=O)n1Cc1ccc(-c2ccccc2-c2nn[nH]n2)cc1,MDLIPNLAVETWLLLAVSLVLLYLYGTRTHGLFKRLGIPGPTPLPLLGNVLSYRQGLWKFDTECYKKYGKMWGTYEGQLPVLAITDPDVIRTVLVKECYSVFTNRRSLGPVGFMKSAISLAEDEEWKRIRSLLSPTFTSGKLKEMFPIIAQYGDVLVRNLRREAEKGKPVTLKDIFGAYSMDVITGTSFGVNIDSLNNPQDPFVESTKKFLKFGFLDPLFLSIILFPFLTPVFEALNVSLFPKDTINFLSKSVNRMKKSRLNDKQKHRLDFLQLMIDSQNSKETESHKALSDLELAAQSIIFIFAGYETTSSVLSFTLYELATHPDVQQKLQKEIDAVLPNKAPPTYDAVVQMEYLDMVVNETLRLFPVAIRLERTCKKDVEINGVFIPKGSMVVIPTYALHHDPKYWTEPEEFRPERFSKKKDSIDPYIYTPFGTGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLDTQGLLQPEKPIVLKVDSRDGTLSGE,0.1433333,-0.8436529001388045,s^(-1),wildtype,SABIO, +train_WT_idx001382,train,kcat,esmc,5,WT,1382,1.1.1.21,Homo sapiens,d-glyceraldehyde,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MSSSSSSSTSMIDLMAAIIKGEPVIVSDPANASAYESVAAELSSMLIENRQFAMIVTTSIAVLIGCIVMLVWRRSGSGNSKRVEPLKPLVIKPREEEIDDGRKKVTIFFGTQTGTAEGFAKALGEEAKARYEKTRFKIVDLDDYAADDDEYEEKLKKEDVAFFFLATYGDGEPTDNAARFYKWFTEGNDRGEWLKNLKYGVFGLGNRQYEHFNKVAKVVDDILVEQGAQRLVQVGLGDDDQCIEDDFTAWREALWPELDTILREEGDTAVATPYTAAVLEYRVSIHDSEDAKFNDINMANGNGYTVFDAQHPYKANVAVKRELHTPESDRSCIHLEFDIAGSGLTYETGDHVGVLCDNLSETVDEALRLLDMSPDTYFSLHAEKEDGTPISSSLPPPFPPCNLRTALTRYACLLSSPKKSALVALAAHASDPTEAERLKHLASPAGKDEYSKWVVESQRSLLEVMAEFPSAKPPLGVFFAGVAPRLQPRFYSISSSPKIAETRIHVTCALVYEKMPTGRIHKGVCSTWMKNAVPYEKSENCSSAPIFVRQSNFKLPSDSKVPIIMIGPGTGLAPFRGFLQERLALVESGVELGPSVLFFGCRNRRMDFIYEEELQRFVESGALAELSVAFSREGPTKEYVQHKMMDKASDIWNMISQGAYLYVCGDAKGMARDVHRSLHTIAQEQGSMDSTKAEGFVKNLQTSGRYLRDVW,160.008333335,2.2041426015756853,s^(-1),wildtype,SABIO, +train_WT_idx001383,train,kcat,esmc,5,WT,1383,1.1.1.21,Homo sapiens,d-glyceraldehyde,CCOc1ccc2ccc(=O)oc2c1,MEFSLLLLLAFLAGLLLLLFRGHPKAHGRLPPGPSPLPVLGNLLQMDRKGLLRSFLRLREKYGDVFTVYLGSRPVVVLCGTDAIREALVDQAEAFSGRGKIAVVDPIFQGYGVIFANGERWRALRRFSLATMRDFGMGKRSVEERIQEEARCLVEELRKSKGALLDNTLLFHSITSNIICSIVFGKRFDYKDPVFLRLLDLFFQSFSLISSFSSQVFELFPGFLKHFPGTHRQIYRNLQEINTFIGQSVEKHRATLDPSNPRDFIDVYLLRMEKDKSDPSSEFHHQNLILTVLSLFFAGTETTSTTLRYGFLLMLKYPHVTERVQKEIEQVIGSHRPPALDDRAKMPYTDAVIHEIQRLGDLIPFGVPHTVTKDTQFRGYVIPKNTEVFPVLSSALHDPRYFETPNTFNPGHFLDANGALKRNEGFMPFSLGKRICLGEGIARTELFLFFTTILQNFSIASPVPPEDIDLTPRESGVGNVPPSYQIRFLAR,0.03,-1.5228787452803376,s^(-1),wildtype,SABIO, +train_WT_idx001385,train,kcat,esmc,5,WT,1385,1.1.1.21,Homo sapiens,methylglyoxal,C=C[C@]1(C)CC[C@@H]2C(=CC[C@H]3C(C)(C)CCC[C@]23C)C1,MMEINSEATVTLVSVVTLPILLALLTRKSSSKKRRPPGPWNLPLVGGLLHLLRSQPQVALRDLAGKYGPVMFLRTGQVDTVVISSPAAAQEVLRDKDVTFASRPSLLVSEIFCYGNLDIGFAPYGAYWRMLRKLCTVELLSTKMVRQLAPIRDGETLALVRNIEAAAGGKKPFTLATLLISCTNTFTAKAAFGQACGGELQEQFLTALDEALKFSNGFCFGDLFPSLRFIDAMTGLRSRLERLRLQLDTVFDKIVAQCESNPGDSLVNVLLRIKDQGELDFPFSSTHVKAIILDMFTGGTETTSSTTEWLMSELMRNPEVMAKVQAEVRGVFDNKSPQDHEGLLENLSYMKLVIKETLRLNPVLPLLLPHLCRETCEIGGYEIVEGTRVLINSWAMARSPEYWDDAEKFIPERFEDGTADFKGSRFEYLPFGTGRRRCPGDIFAMATLELIVARLLYYFDWSLPDGMQPGDIDMELVVGATARRKNHLQLVASPYKPISMQS,46.0,1.662757831681574,s^(-1),wildtype,SABIO, +train_WT_idx001386,train,kcat,esmc,5,WT,1386,1.1.1.21,Homo sapiens,methylglyoxal,C=C1CC[C@@]23C[C@@H]1C[C@@H]2CC[C@H]1C(C)(C)CCC[C@@]13C,MMEINSEATVTLVSVVTLPILLALLTRKSSSKKRRPPGPWNLPLVGGLLHLLRSQPQVALRDLAGKYGPVMFLRTGQVDTVVISSPAAAQEVLRDKDVTFASRPSLLVSEIFCYGNLDIGFAPYGAYWRMLRKLCTVELLSTKMVRQLAPIRDGETLALVRNIEAAAGGKKPFTLATLLISCTNTFTAKAAFGQACGGELQEQFLTALDEALKFSNGFCFGDLFPSLRFIDAMTGLRSRLERLRLQLDTVFDKIVAQCESNPGDSLVNVLLRIKDQGELDFPFSSTHVKAIILDMFTGGTETTSSTTEWLMSELMRNPEVMAKVQAEVRGVFDNKSPQDHEGLLENLSYMKLVIKETLRLNPVLPLLLPHLCRETCEIGGYEIVEGTRVLINSWAMARSPEYWDDAEKFIPERFEDGTADFKGSRFEYLPFGTGRRRCPGDIFAMATLELIVARLLYYFDWSLPDGMQPGDIDMELVVGATARRKNHLQLVASPYKPISMQS,49.0,1.6901960800285136,s^(-1),wildtype,SABIO, +train_WT_idx001388,train,kcat,esmc,5,WT,1388,1.1.1.21,Homo sapiens,d-lactaldehyde,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MQFFSLVSIFLFLSFLFLLRKWKNSNSQSKKLPPGPWKLPLLGSMLHMVGGLPHHVLRDLAKKYGPLMHLQLGEVSAVVVTSPDMAKEVLKTHDIAFASRPKLLAPEIVCYNRSDIAFCPYGDYWRQMRKICVLEVLSAKNVRSFSSIRRDEVLRLVNFVRSSTSEPVNFTERLFLFTSSMTCRSAFGKVFKEQETFIQLIKEVIGLAGGFDVADIFPSLKFLHVLTGMEGKIMKAHHKVDAIVEDVINEHKKNLAMGKTNGALGGEDLIDVLLRLMNDGGLQFPITNDNIKAIIFDMFAAGTETSSSTLVWAMVQMMRNPTILAKAQAEVREAFKGKETFDENDVEELKYLKLVIKETLRLHPPVPLLVPRECREETEINGYTIPVKTKVMVNVWALGRDPKYWDDADNFKPERFEQCSVDFIGNNFEYLPFGGGRRICPGISFGLANVYLPLAQLLYHFDWKLPTGMEPKDLDLTELVGVTAARKSDLMLVATPYQPSRE,0.8,-0.09691001300805639,s^(-1),wildtype,SABIO, +train_WT_idx001389,train,kcat,esmc,5,WT,1389,1.1.1.21,Homo sapiens,glycerone phosphate,C=C(C)[C@@H]1CC[C@@]2(C1)C(C)=C[C@@H](O)C[C@H]2C,MQFFSLVSIFLFLSFLFLLRKWKNSNSQSKKLPPGPWKLPLLGSMLHMVGGLPHHVLRDLAKKYGPLMHLQLGEVSAVVVTSPDMAKEVLKTHDIAFASRPKLLAPEIVCYNRSDIAFCPYGDYWRQMRKICVLEVLSAKNVRSFSSIRRDEVLRLVNFVRSSTSEPVNFTERLFLFTSSMTCRSAFGKVFKEQETFIQLIKEVIGLAGGFDVADIFPSLKFLHVLTGMEGKIMKAHHKVDAIVEDVINEHKKNLAMGKTNGALGGEDLIDVLLRLMNDGGLQFPITNDNIKAIIFDMFAAGTETSSSTLVWAMVQMMRNPTILAKAQAEVREAFKGKETFDENDVEELKYLKLVIKETLRLHPPVPLLVPRECREETEINGYTIPVKTKVMVNVWALGRDPKYWDDADNFKPERFEQCSVDFIGNNFEYLPFGGGRRICPGISFGLANVYLPLAQLLYHFDWKLPTGMEPKDLDLTELVGVTAARKSDLMLVATPYQPSRE,0.1,-1.0,s^(-1),wildtype,SABIO, +train_WT_idx001390,train,kcat,esmc,5,WT,1390,1.1.1.21,Homo sapiens,glyceraldehyde 3-phosphate,C=C(C)[C@@H]1CCC2=CCC[C@@H](C)[C@]2(C)C1,MQFFSLVSIFLFLSFLFLLRKWKNSNSQSKKLPPGPWKLPLLGSMLHMVGGLPHHVLRDLAKKYGPLMHLQLGEVSAVVVTSPDMAKEVLKTHDIAFASRPKLLAPEIVCYNRSDIAFCPYGDYWRQMRKICVLEVLSAKNVRSFSSIRRDEVLRLVNFVRSSTSEPVNFTERLFLFTSSMTCRSAFGKVFKEQETFIQLIKEVIGLAGGFDVADIFPSLKFLHVLTGMEGKIMKAHHKVDAIVEDVINEHKKNLAMGKTNGALGGEDLIDVLLRLMNDGGLQFPITNDNIKAIIFDMFAAGTETSSSTLVWAMVQMMRNPTILAKAQAEVREAFKGKETFDENDVEELKYLKLVIKETLRLHPPVPLLVPRECREETEINGYTIPVKTKVMVNVWALGRDPKYWDDADNFKPERFEQCSVDFIGNNFEYLPFGGGRRICPGISFGLANVYLPLAQLLYHFDWKLPTGMEPKDLDLTELVGVTAARKSDLMLVATPYQPSRE,1.9,0.2787536009528289,s^(-1),wildtype,SABIO, +train_WT_idx001391,train,kcat,esmc,5,WT,1391,1.1.1.21,Homo sapiens,hydroxyacetone,CC1=CC[C@@]23C[C@@H]1C(C)(C)[C@@H]2CC[C@H]3C,MQFFSLVSIFLFLSFLFLLRKWKNSNSQSKKLPPGPWKLPLLGSMLHMVGGLPHHVLRDLAKKYGPLMHLQLGEVSAVVVTSPDMAKEVLKTHDIAFASRPKLLAPEIVCYNRSDIAFCPYGDYWRQMRKICVLEVLSAKNVRSFSSIRRDEVLRLVNFVRSSTSEPVNFTERLFLFTSSMTCRSAFGKVFKEQETFIQLIKEVIGLAGGFDVADIFPSLKFLHVLTGMEGKIMKAHHKVDAIVEDVINEHKKNLAMGKTNGALGGEDLIDVLLRLMNDGGLQFPITNDNIKAIIFDMFAAGTETSSSTLVWAMVQMMRNPTILAKAQAEVREAFKGKETFDENDVEELKYLKLVIKETLRLHPPVPLLVPRECREETEINGYTIPVKTKVMVNVWALGRDPKYWDDADNFKPERFEQCSVDFIGNNFEYLPFGGGRRICPGISFGLANVYLPLAQLLYHFDWKLPTGMEPKDLDLTELVGVTAARKSDLMLVATPYQPSRE,0.1,-1.0,s^(-1),wildtype,SABIO, +train_WT_idx001392,train,kcat,esmc,5,WT,1392,1.1.1.21,Homo sapiens,d-glucose,C=C(C)[C@H]1CC[C@@]2(C1)C(C)=CCC[C@H]2C,MQFFSLVSIFLFLSFLFLLRKWKNSNSQSKKLPPGPWKIPILGSMLHMIGGEPHHVLRDLAKKYGPLMHLQLGEISAVVVTSRDMAKEVLKTHDVVFASRPKIVAMDIICYNQSDIAFSPYGDHWRQMRKICVMELLNAKNVRSFSSIRRDEVVRLIDSIRSDSSSGELVNFTQRIIWFASSMTCRSAFGQVLKGQDIFAKKIREVIGLAEGFDVVDIFPTYKFLHVLSGMKRKLLNAHLKVDAIVEDVINEHKKNLAAGKSNGALGGEDLIDVLLRLMNDTSLQFPITNDNIKAVIVDMFAAGTETSSTTTVWAMAEMMKNPSVFTKAQAEVREAFRDKVSFDENDVEELKYLKLVIKETLRLHPPSPLLVPRECREDTDINGYTIPAKTKVMVNVWALGRDPKYWDDAESFKPERFEQCSVDFFGNNFEFLPFGGGRRICPGMSFGLANLYLPLAQLLYHFDWKLPTGIMPRDLDLTELSGITIARKGGLYLNATPYQPSRE,0.4,-0.3979400086720376,s^(-1),wildtype,SABIO, +train_WT_idx001394,train,kcat,esmc,5,WT,1394,1.1.1.21,Homo sapiens,d-glucose,C=Cc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[n-]2)c(C)c5C=C)C(C)=C4CCC(=O)O)C(CCC(=O)[O-])=C3C.[Fe+2],MERPQPDSSMPQDLSEALKEATKEVHTQAENAEFMKNFQKGELTQEGFKLVMASLYHIYVALEEEIERNKENPVYTPLYFPEELHRRASLEQDMAFWYGPRWQEAIPYTQATKRYVQRLQEVGRTEPELLVAHAYTRYLGDLSGGQVLKKIAQKALNLPSSGEGLAFFTFPNIASATKFKQLYRSRMNTLEMTPEVRQRVLDEAKTAFLLNIQLFEELQGLLTQKAKDHDPLQAPELHRRAGSKVQDLAPTKASRGKPQPSVLSQAPLLRWVLTLSFLVATVAVGLYAM,0.05833333,-1.2340832308501963,s^(-1),wildtype,SABIO, +train_WT_idx001395,train,kcat,esmc,5,WT,1395,1.1.1.21,Homo sapiens,d-glucose,CC(=O)[C@H]1CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@]12C,MISYVAGALLLAFGLALISVWKFAGGKHRGAKYPNSLPCLPFIGSLLHIGNHLPPHILFCKLQEKYGSLYSFRMGSHYIVIVNHHEHAKEVLLKKGKTFGGRPRAVTTDILTRNAKDIAFANYSPSWKFHRKVVHAALSMFGEGTVAIEKIISREATSLCQSLISFQDNPLDMAPELTRAVTNVVCALCFNTRYKRCDPEFEEMLAYSKGIVDTVAKDSLVDIFPWLQIFPNKDLDILKRSVAIRDKLLQKKLKEHKEAFCNEEVNDLLDALLKAKLSMENNNSNISQEVGLTDDHLLMTVGDIFVAGVETTTTVLKWTMAYLLHYPEVQTKIQEELDFKVGFGRHPVLSDRRILPYLDATISEVLRIRPVAPLLIPHVALQESSIAEYTIPQDARVVINLWSLHHDPNEWENPEEFNPERFLDENGNHVYSPSQSYLPFGAGIRVCLGEALAKMEVFLFLSWILQRFTLELPAGDSLPDLDGKFGVVLQVKKFRVTTKLREAWKNIDLTT,0.05116667,-1.291012846613658,s^(-1),wildtype,SABIO, +train_WT_idx001397,train,kcat,esmc,5,WT,1397,1.1.1.21,Homo sapiens,d-glucose,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3CC[C@@]21C,MISYVAGALLLAFGLALISVWKFAGGKHRGAKYPNSLPCLPFIGSLLHIGNHLPPHILFCKLQEKYGSLYSFRMGSHYIVIVNHHEHAKEVLLKKGKTFGGRPRAVTTDILTRNAKDIAFANYSPSWKFHRKVVHAALSMFGEGTVAIEKIISREATSLCQSLISFQDNPLDMAPELTRAVTNVVCALCFNTRYKRCDPEFEEMLAYSKGIVDTVAKDSLVDIFPWLQIFPNKDLDILKRSVAIRDKLLQKKLKEHKEAFCNEEVNDLLDALLKAKLSMENNNSNISQEVGLTDDHLLMTVGDIFVAGVETTTTVLKWTMAYLLHYPEVQTKIQEELDFKVGFGRHPVLSDRRILPYLDATISEVLRIRPVAPLLIPHVALQESSIAEYTIPQDARVVINLWSLHHDPNEWENPEEFNPERFLDENGNHVYSPSQSYLPFGAGIRVCLGEALAKMEVFLFLSWILQRFTLELPAGDSLPDLDGKFGVVLQVKKFRVTTKLREAWKNIDLTT,0.0355,-1.449771646944906,s^(-1),wildtype,SABIO, +train_WT_idx001398,train,kcat,esmc,5,WT,1398,1.1.1.21,Homo sapiens,phenylglyoxal,CC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@@]21C,MWELVALLLLTLAYLFWPKRRCPGAKYPKSLLSLPLVGSLPFLPRHGHMHNNFFKLQKKYGPIYSVRMGTKTTVIVGHHQLAKEVLIKKGKDFSGRPQMATLDIASNNRKGIAFADSGAHWQLHRRLAMATFALFKDGDQKLEKIICQEISTLCDMLATHNGQSIDISFPVFVAVTNVISLICFNTSYKNGDPELNVIQNYNEGIIDNLSKDSLVDLVPWLKIFPNKTLEKLKSHVKIRNDLLNKILENYKEKFRSDSITNMLDTLMQAKMNSDNGNAGPDQDSELLSDNHILTTIGDIFGAGVETTTSVVKWTLAFLLHNPQVKKKLYEEIDQNVGFSRTPTISDRNRLLLLEATIREVLRLRPVAPMLIPHKANVDSSIGEFAVDKGTEVIINLWALHHNEKEWHQPDQFMPERFLNPAGTQLISPSVSYLPFGAGPRSCIGEILARQELFLIMAWLLQRFDLEVPDDGQLPSLEGIPKVVFLIDSFKVKIKVRQAWREAQAEGST,0.008716665,-2.059649644555475,s^(-1),wildtype,SABIO, +train_WT_idx001399,train,kcat,esmc,5,WT,1399,1.1.1.21,Homo sapiens,phenylglyoxal,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MWELVALLLLTLAYLFWPKRRCPGAKYPKSLLSLPLVGSLPFLPRHGHMHNNFFKLQKKYGPIYSVRMGTKTTVIVGHHQLAKEVLIKKGKDFSGRPQMATLDIASNNRKGIAFADSGAHWQLHRRLAMATFALFKDGDQKLEKIICQEISTLCDMLATHNGQSIDISFPVFVAVTNVISLICFNTSYKNGDPELNVIQNYNEGIIDNLSKDSLVDLVPWLKIFPNKTLEKLKSHVKIRNDLLNKILENYKEKFRSDSITNMLDTLMQAKMNSDNGNAGPDQDSELLSDNHILTTIGDIFGAGVETTTSVVKWTLAFLLHNPQVKKKLYEEIDQNVGFSRTPTISDRNRLLLLEATIREVLRLRPVAPMLIPHKANVDSSIGEFAVDKGTEVIINLWALHHNEKEWHQPDQFMPERFLNPAGTQLISPSVSYLPFGAGPRSCIGEILARQELFLIMAWLLQRFDLEVPDDGQLPSLEGIPKVVFLIDSFKVKIKVRQAWREAQAEGST,0.002,-2.6989700043360187,s^(-1),wildtype,SABIO, +train_WT_idx001400,train,kcat,esmc,5,WT,1400,1.1.1.21,Homo sapiens,phenylglyoxal,C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12,MWKLWRAEEGAAALGGALFLLLFALGVRQLLKQRRPMGFPPGPPGLPFIGNIYSLAASSELPHVYMRKQSQVYGEIFSLDLGGISTVVLNGYDVVKECLVHQSEIFADRPCLPLFMKMTKMGGLLNSRYGRGWVDHRRLAVNSFRYFGYGQKSFESKILEETKFFNDAIETYKGRPFDFKQLITNAVSNITNLIIFGERFTYEDTDFQHMIELFSENVELAASASVFLYNAFPWIGILPFGKHQQLFRNAAVVYDFLSRLIEKASVNRKPQLPQHFVDAYLDEMDQGKNDPSSTFSKENLIFSVGELIIAGTETTTNVLRWAILFMALYPNIQGQVQKEIDLIMGPNGKPSWDDKCKMPYTEAVLHEVLRFCNIVPLGIFHATSEDAVVRGYSIPKGTTVITNLYSVHFDEKYWRDPEVFHPERFLDSSGYFAKKEALVPFSLGRRHCLGEHLARMEMFLFFTALLQRFHLHFPHELVPDLKPRLGMTLQPQPYLICAERR,0.012083335,-1.9178131839099668,s^(-1),wildtype,SABIO, +train_WT_idx001401,train,kcat,esmc,5,WT,1401,1.1.1.21,Homo sapiens,phenylglyoxal,C=C1CC[C@H](O)C/C1=C/C=C1\CCC[C@]2(C)[C@@H]([C@H](C)/C=C/[C@H](C)C(C)C)CC[C@@H]12,MWKLWRAEEGAAALGGALFLLLFALGVRQLLKQRRPMGFPPGPPGLPFIGNIYSLAASSELPHVYMRKQSQVYGEIFSLDLGGISTVVLNGYDVVKECLVHQSEIFADRPCLPLFMKMTKMGGLLNSRYGRGWVDHRRLAVNSFRYFGYGQKSFESKILEETKFFNDAIETYKGRPFDFKQLITNAVSNITNLIIFGERFTYEDTDFQHMIELFSENVELAASASVFLYNAFPWIGILPFGKHQQLFRNAAVVYDFLSRLIEKASVNRKPQLPQHFVDAYLDEMDQGKNDPSSTFSKENLIFSVGELIIAGTETTTNVLRWAILFMALYPNIQGQVQKEIDLIMGPNGKPSWDDKCKMPYTEAVLHEVLRFCNIVPLGIFHATSEDAVVRGYSIPKGTTVITNLYSVHFDEKYWRDPEVFHPERFLDSSGYFAKKEALVPFSLGRRHCLGEHLARMEMFLFFTALLQRFHLHFPHELVPDLKPRLGMTLQPQPYLICAERR,0.01016667,-1.9928212729812667,s^(-1),wildtype,SABIO, +train_WT_idx001403,train,kcat,esmc,5,WT,1403,1.1.1.21,Homo sapiens,glucuronate,N[C@@H](Cc1ccc(O)cc1)C(=O)O,MATMEVEAAAATVLAAPLLSSSAILKLLLFVVTLSYLARALRRPRKSTTKCSSTTCASPPAGVGNPPLPPGPVPWPVVGNLPEMLLNKPAFRWIHQMMREMGTDIACVKLGGVHVVSITCPEIAREVLRKQDANFISRPLTFASETFSGGYRNAVLSPYGDQWKKMRRVLTSEIICPSRHAWLHDKRTDEADNLTRYVYNLATKAATGDVAVDVRHVARHYCGNVIRRLMFNRRYFGEPQADGGPGPMEVLHMDAVFTSLGLLYAFCVSDYLPWLRGLDLDGHEKIVKEANVAVNRLHDTVIDDRWRQWKSGERQEMEDFLDVLITLKDAQGNPLLTIEEVKAQSQDITFAAVDNPSNAVEWALAEMVNNPEVMAKAMEELDRVVGRERLVQESDIPKLNYVKACIREAFRLHPVAPFNVPHVALADTTIAGYRVPKGSHVILSRTGLGRNPRVWDEPLRFYPDRHLATAASDVALTENDLRFISFSTGRRGCIAASLGTAMSVMLFGRLLQGFTWSKPAGVEAVDLSESKSDTFMATPLVLHAEPRLPAHLYPSISI,3.815,0.5814945422908993,s^(-1),wildtype,SABIO, +train_WT_idx001404,train,kcat,esmc,5,WT,1404,1.1.1.21,Sus scrofa,p-nitrobenzaldehyde,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MLDSTPMLAFIIGLLLLALTMKRKEKKKTMLISPTRNLSLPPGPKSWPLIGNLPEILGRNKPVFRWIHSLMKELNTDIACIRLANTHVIPVTSPRIAREILKKQDSVFATRPLTMGTEYCSRGYLTVAVEPQGEQWKKMRRVVASHVTSKKSFQMMLQKRTEEADNLVRYINNRSVKNRGNAFVVIDLRLAVRQYSGNVARKMMFGIRHFGKGSEDGSGPGLEEIEHVESLFTVLTHLYAFALSDYVPWLRFLDLEGHEKVVSNAMRNVSKYNDPFVDERLMQWRNGKMKEPQDFLDMFIIAKDTDGKPTLSDEEIKAQVTELMLATVDNPSNAAEWGMAEMINEPSIMQKAVEEIDRVVGKDRLVIESDLPNLNYVKACVKEAFRLHPVAPFNLPHMSTTDTVVDGYFIPKGSHVLISRMGIGRNPSVWDKPHKFDPERHLSTNTCVDLNESDLNIISFSAGRRGCMGVDIGSAMTYMLLARLIQGFTWLPVPGKNKIDISESKNDLFMAKPLYAVATPRLAPHVYPT,0.004,-2.3979400086720375,s^(-1),wildtype,SABIO, +train_WT_idx001405,train,kcat,esmc,5,WT,1405,1.1.1.21,Sus scrofa,nadph,ON=CCc1c[nH]c2ccccc12,MEDIIIGVVALAAVLLFFLYQKPKTKRYKLPPGPSPLPVIGNLLQLQKLNPQRFFAGWAKKYGPILSYRIGSRTMVVISSAELAKELLKTQDVNFADRPPHRGHEFISYGRRDMALNHYTPYYREIRKMGMNHLFSPTRVATFKHVREEEARRMMDKINKAADKSEVVDISELMLTFTNSVVCRQAFGKKYNEDGEEMKRFIKILYGTQSVLGKIFFSDFFPYCGFLDDLSGLTAYMKECFERQDTYIQEVVNETLDPKRVKPETESMIDLLMGIYKEQPFASEFTVDNVKAVILDIVVAGTDTAAAAVVWGMTYLMKYPQVLKKAQAEVREYMKEKGSTFVTEDDVKNLPYFRALVKETLRIEPVIPLLIPRACIQDTKIAGYDIPAGTTVNVNAWAVSRDEKEWGPNPDEFRPERFLEKEVDFKGTDYEFIPFGSGRRMCPGMRLGAAMLEVPYANLLLSFNFKLPNGMKPDDINMDVMTGLAMHKSQHLKLVPEKVNKY,2.333333,0.3679767232525212,s^(-1),wildtype,SABIO, +train_WT_idx001407,train,kcat,esmc,5,WT,1407,1.1.1.21,Sus scrofa,glyceraldehyde,C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2O,MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSIIFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQMEYLDMVVNETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFSKKNKDNIDPYIYTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLGGLLQPEKPVVLKVESRDGTVSGA,1.3,0.11394335230683679,s^(-1),wildtype,SABIO, +train_WT_idx001408,train,kcat,esmc,5,WT,1408,1.1.1.21,Sus scrofa,d-glucuronate,c1ccc(COc2ccc3cccnc3c2)cc1,MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSIIFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQMEYLDMVVNETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFSKKNKDNIDPYIYTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLGGLLQPEKPVVLKVESRDGTVSGA,0.05333333,-1.2730012992071436,s^(-1),wildtype,SABIO, +train_WT_idx001409,train,kcat,esmc,5,WT,1409,1.1.1.21,Sus scrofa,d-xylose,Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1,MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSIIFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQMEYLDMVVNETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFSKKNKDNIDPYIYTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLGGLLQPEKPVVLKVESRDGTVSGA,0.045,-1.3467874862246563,s^(-1),wildtype,SABIO, +train_WT_idx001410,train,kcat,esmc,5,WT,1410,1.1.1.21,Homo sapiens,glyoxal,OC[C@H]1O[C@@H](Oc2ccc(/C=C/c3cc(O)cc(O)c3)cc2)[C@H](O)[C@@H](O)[C@@H]1O,MALIPDLAMETWLLLAVSLVLLYLYGTHSHGLFKKLGIPGPTPLPFLGNILSYHKGFCMFDMECHKKYGKVWGFYDGQQPVLAITDPDMIKTVLVKECYSVFTNRRPFGPVGFMKSAISIAEDEEWKRLRSLLSPTFTSGKLKEMVPIIAQYGDVLVRNLRREAETGKPVTLKDVFGAYSMDVITSTSFGVNIDSLNNPQDPFVENTKKLLRFDFLDPFFLSITVFPFLIPILEVLNICVFPREVTNFLRKSVKRMKESRLEDTQKHRVDFLQLMIDSQNSKETESHKALSDLELVAQSIIFIFAGYETTSSVLSFIMYELATHPDVQQKLQEEIDAVLPNKAPPTYDTVLQMEYLDMVVNETLRLFPIAMRLERVCKKDVEINGMFIPKGVVVMIPSYALHRDPKYWTEPEKFLPERFSKKNKDNIDPYIYTPFGSGPRNCIGMRFALMNMKLALIRVLQNFSFKPCKETQIPLKLSLGGLLQPEKPVVLKVESRDGTVSGA,0.048,-1.3187587626244128,s^(-1),wildtype,SABIO, +train_WT_idx001411,train,kcat,esmc,5,WT,1411,1.1.1.21,Homo sapiens,glyoxylate,C=CC1=CC[C@@H]2[C@H](CC[C@@H]3C(C)(C)CCC[C@@]23C)[C@@H]1C,MESMLVAGAGAAAVAAVGGLVAAAALADKLVAAPPPRKNRANPPPAVPGLPIIGNLHQLKEKKPHQTFAKWSETYGPIYTIKTGASPVVVLNSTEVAKEAMIDKFSSISTRKLPKAMSVLTRKSMVAISDYGDYQKMAKRNIMIGMLGFNAQKQFRGTRERMISNVLSTLHKLVSLDPHSPLNFRDVYINELFSLSLIQSLGEDVSSVYVEEFGREISKDEIFDVLVHEMMMCAVEADWRDYFPYLSWLPNKSFDTIVSTTEFRRDAIMNALIKKQKERIARGEARASYIDFLLEAERSAQLTDDQLMLLLSESILAAADTVLVTTEWTMYEIAKNPDKQELLYQEIREACGGEAVTEDDLPRLPYLNAVFHETLRLHSPVPVLPPRFVHDDTTLAGYDIAAGTQMMINVYACHMDEKVWESPGEWSPERFLGEGFEVADRYKTMAFGAGRRTCAGSLQAMNIACVAVARLVQELEWRLREGDGDKEDTMQFTALKLDPLHVHLKPRGRM,0.017,-1.7695510786217261,s^(-1),wildtype,SABIO, +train_WT_idx001412,train,kcat,esmc,5,WT,1412,1.1.1.21,Homo sapiens,propanal,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MGILSYLCYSLFYLSIFFIIRLLFQSRKFKNLPPGPTSLPIIGNLHHLKRPLNRTFKALTEKYGNVISLWFGSRLVVVVSSLSEFQECFTKNDVVLANRPRFLSGKYIFYNYTTLGSTSYGEHWRNLRRITSLDVLSNHRINNFAPIRRDETQRLIKKLAEDSSTKFAEVELTFRFFDMTFNNIMRMISGKRYYGDDCDISEVQEASQFRDMVSELLQLSGANNKTDFMPLLKFLDFENLEKRVKRIGEKNDVFLSGLLQEQRSKKERTNTMIDHLLNMQESQPEYYTDTIIKGLCLAMLLAGTDSSAVTLEWTMSNILNYPEVLKKVRDEVDTHVGQDRLVDESDLPKLTYLRNVIYETLRLYTPAPLLLPHSTADECIMGGYKVPRDTIVLINAWAIHRDPETWSEATTFKPERFDKKGELEKMIAFGMGRRACPGEGLALRAISMTLALLVQCFDWKRINDEKIDMSERDGFTMTKLLPLKAMCKTRPVVNKVFK,0.015,-1.8239087409443189,s^(-1),wildtype,SABIO, +train_WT_idx001415,train,kcat,esmc,5,WT,1415,1.1.1.21,Homo sapiens,4-bromophenylglyoxal,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MDLLLLEKSLIAVFVAVILATVISKLRGKKLKLPPGPIPIPIFGNWLQVGDDLNHRNLVDYAKKFGDLFLLRMGQRNLVVVSSPDLTKEVLLTQGVEFGSRTRNVVFDIFTGKGQDMVFTVYGEHWRKMRRIMTVPFFTNKVVQQNREGWEFEAASVVEDVKKNPDSATKGIVLRKRLQLMMYNNMFRIMFDRRFESEDDPLFLRLKALNGERSRLAQSFEYNYGDFIPILRPFLRGYLKICQDVKDRRIALFKKYFVDERKQIASSKPTGSEGLKCAIDHILEAEQKGEINEDNVLYIVENINVAAIETTLWSIEWGIAELVNHPEIQSKLRNELDTVLGPGVQVTEPDLHKLPYLQAVVKETLRLRMAIPLLVPHMNLHDAKLAGYDIPAESKILVNAWWLANNPNSWKKPEEFRPERFFEEESHVEANGNDFRYVPFGVGRRSCPGIILALPILGITIGRMVQNFELLPPPGQSKVDTSEKGGQFSLHILNHSIIVMKPRNC,1.035,0.014940349792936526,s^(-1),wildtype,SABIO, +train_WT_idx001416,train,kcat,esmc,5,WT,1416,1.1.1.21,Homo sapiens,3-methoxyphenylglyoxal,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MAVLSRMRLRWALLDTRVMGHGLCPQGARAKAAIPAALRDHESTEGPGTGQDRPRLRSLAELPGPGTLRFLFQLFLRGYVLHLHELQALNKAKYGPMWTTTFGTRTNVNLASAPLLEQVMRQEGKYPIRDSMEQWKEHRDHKGLSYGIFITQGQQWYHLRHSLNQRMLKPAEAALYTDALNEVISDFIARLDQVRTESASGDQVPDVAHLLYHLALEAICYILFEKRVGCLEPSIPEDTATFIRSVGLMFKNSVYVTFLPKWSRPLLPFWKRYMNNWDNIFSFGEKMIHQKVQEIEAQLQAAGPDGVQVSGYLHFLLTKELLSPQETVGTFPELILAGVDTTSNTLTWALYHLSKNPEIQEALHKEVTGVVPFGKVPQNKDFAHMPLLKAVIKETLRLYPVVPTNSRIITEKETEINGFLFPKNTQFVLCHYVVSRDPSVFPEPESFQPHRWLRKREDDNSGIQHPFGSVPFGYGVRSCLGRRIAELEMQLLLSRLIQKYEVVLSPGMGEVKSVSRIVLVPSKKVSLRFLQRQ,0.1833333,-0.7367586441880588,s^(-1),wildtype,SABIO, +train_WT_idx001418,train,kcat,esmc,5,WT,1418,1.1.1.21,Homo sapiens,1-naphthaldehyde,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MWKLWRAEEGAAALGGALFLLLFALGVRQLLKQRRPMGFPPGPPGLPFIGNIYSLAASSELPHVYMRKQSQVYGEIFSLDLGGISTVVLNGYDVVKECLVHQSEIFADRPCLPLFMKMTKMGGLLNSRYGRGWVDHRRLAVNSFRYFGYGQKSFESKILEETKFFNDAIETYKGRPFDFKQLITNAVSNITNLIIFGERFTYEDTDFQHMIELFSENVELAASASVFLYNAFPWIGILPFGKHQQLFRNAAVVYDFLSRLIEKASVNRKPQLPQHFVDAYLDEMDQGKNDPSSTFSKENLIFSVGELIIAGTETTTNVLRWAILFMALYPNIQGQVQKEIDLIMGPNGKPSWDDKCKMPYTEAVLHEVLRFCNIVPLGIFHATSEDAVVRGYSIPKGTTVITNLYSVHFDEKYWRDPEVFHPERFLDSSGYFAKKEALVPFSLGRRHCLGEHLARMEMFLFFTALLQRFHLHFPHELVPDLKPRLGMTLQPQPYLICAERR,0.0195,-1.709965388637482,s^(-1),wildtype,SABIO, +train_WT_idx001419,train,kcat,esmc,5,WT,1419,1.1.1.21,Candida tenuis,nadph,CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,MLAKGLPPRSVLVKGCQTFLSAPREGLGRLRVPTGEGAGISTRSPRPFNEIPSPGDNGWLNLYHFWRETGTHKVHLHHVQNFQKYGPIYREKLGNVESVYVIDPEDVALLFKSEGPNPERFLIPPWVAYHQYYQRPIGVLLKKSAAWKKDRVALNQEVMAPEATKNFLPLLDAVSRDFVSVLHRRIKKAGSGNYSGDISDDLFRFAFESITNVIFGERQGMLEEVVNPEAQRFIDAIYQMFHTSVPMLNLPPDLFRLFRTKTWKDHVAAWDVIFSKADIYTQNFYWELRQKGSVHHDYRGILYRLLGDSKMSFEDIKANVTEMLAGGVDTTSMTLQWHLYEMARNLKVQDMLRAEVLAARHQAQGDMATMLQLVPLLKASIKETLRLHPISVTLQRYLVNDLVLRDYMIPAKTLVQVAIYALGREPTFFFDPENFDPTRWLSKDKNITYFRNLGFGWGVRQCLGRRIAELEMTIFLINMLENFRVEIQHLSDVGTTFNLILMPEKPISFTFWPFNQEATQQ,0.001716667,-2.765313941349454,s^(-1),wildtype,SABIO, +train_WT_idx001420,train,kcat,esmc,5,WT,1420,1.1.1.21,Candida tenuis,p-tolualdehyde,CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,MLARGLPLRSALVKACPPILSTVGEGWGHHRVGTGEGAGISTKTPRPYSEIPSPGDNGWLNLYHFWREKGSQRIHFRHIENFQKYGPIYREKLGNLESVYIIHPEDVAHLFKFEGSYPERYDIPPWLAYHRYYQKPIGVLFKKSGTWKKDRVVLNTEVMAPEAIKNFIPLLNPVSQDFVSLLHKRIKQQGSGKFVGDIKEDLFHFAFESITNVMFGERLGMLEETVNPEAQKFIDAVYKMFHTSVPLLNVPPELYRLFRTKTWRDHVAAWDTIFNKAEKYTEIFYQDLRRKTEFRNYPGILYCLLKSEKMLLEDVKANITEMLAGGVNTTSMTLQWHLYEMARSLNVQEMLREEVLNARRQAEGDISKMLQMVPLLKASIKETLRLHPISVTLQRYPESDLVLQDYLIPAKTLVQVAIYAMGRDPAFFSSPDKFDPTRWLSKDKDLIHFRNLGFGWGVRQCVGRRIAELEMTLFLIHILENFKVEMQHIGDVDTIFNLILTPDKPIFLVFRPFNQDPPQA,0.655,-0.18375870000821692,s^(-1),wildtype,SABIO, +train_WT_idx001421,train,kcat,esmc,5,WT,1421,1.1.1.21,Candida tenuis,4-fluorobenzaldehyde,N[C@@H](Cc1ccccc1)C(=O)O,MAAVVLENGVLSRKLSDFGQETSYIEDNSNQNGAISLIFSLKEEVGALAKVLRLFEENDINLTHIESRPSRLNKDEYEFFTYLDKRTKPVLGSIIKSLRNDIGATVHELSRDKEKNTVPWFPRTIQELDRFANQILSYGAELDADHPGFKDPVYRARRKQFADIAYNYRHGQPIPRVEYTEEEKQTWGTVFRTLKALYKTHACYEHNHIFPLLEKYCGFREDNIPQLEDVSQFLQTCTGFRLRPVAGLLSSRDFLGGLAFRVFHCTQYIRHGSKPMYTPEPDICHELLGHVPLFSDRSFAQFSQEIGLASLGAPDEYIEKLATIYWFTVEFGLCKEGDSIKAYGAGLLSSFGELQYCLSDKPKLLPLELEKTACQEYSVTEFQPLYYVAESFSDAKEKVRTFAATIPRPFSVRYDPYTQRVEVLDNTQQLKILADSINSEVGILCNALQKIKS,9.7,0.9867717342662449,s^(-1),wildtype,SABIO, +train_WT_idx001422,train,kcat,esmc,5,WT,1422,1.1.1.21,Candida tenuis,4-bromobenzaldehyde,CC1CNc2[nH]c(=N)nc(O)c2N1,MAAVVLENGVLSRKLSDFGQETSYIEDNSNQNGAISLIFSLKEEVGALAKVLRLFEENDINLTHIESRPSRLNKDEYEFFTYLDKRTKPVLGSIIKSLRNDIGATVHELSRDKEKNTVPWFPRTIQELDRFANQILSYGAELDADHPGFKDPVYRARRKQFADIAYNYRHGQPIPRVEYTEEEKQTWGTVFRTLKALYKTHACYEHNHIFPLLEKYCGFREDNIPQLEDVSQFLQTCTGFRLRPVAGLLSSRDFLGGLAFRVFHCTQYIRHGSKPMYTPEPDICHELLGHVPLFSDRSFAQFSQEIGLASLGAPDEYIEKLATIYWFTVEFGLCKEGDSIKAYGAGLLSSFGELQYCLSDKPKLLPLELEKTACQEYSVTEFQPLYYVAESFSDAKEKVRTFAATIPRPFSVRYDPYTQRVEVLDNTQQLKILADSINSEVGILCNALQKIKS,7.85,0.8948696567452525,s^(-1),wildtype,SABIO, +train_WT_idx001423,train,kcat,esmc,5,WT,1423,1.1.1.21,Candida tenuis,p-nitrobenzaldehyde,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MAAVVLENGVLSRKLSDFGQETSYIEDNSNQNGAISLIFSLKEEVGALAKVLRLFEENDINLTHIESRPSRLNKDEYEFFTYLDKRTKPVLGSIIKSLRNDIGATVHELSRDKEKNTVPWFPRTIQELDRFANQILSYGAELDADHPGFKDPVYRARRKQFADIAYNYRHGQPIPRVEYTEEEKQTWGTVFRTLKALYKTHACYEHNHIFPLLEKYCGFREDNIPQLEDVSQFLQTCTGFRLRPVAGLLSSRDFLGGLAFRVFHCTQYIRHGSKPMYTPEPDICHELLGHVPLFSDRSFAQFSQEIGLASLGAPDEYIEKLATIYWFTVEFGLCKEGDSIKAYGAGLLSSFGELQYCLSDKPKLLPLELEKTACQEYSVTEFQPLYYVAESFSDAKEKVRTFAATIPRPFSVRYDPYTQRVEVLDNTQQLKILADSINSEVGILCNALQKIKS,0.55,-0.2596373105057561,s^(-1),wildtype,SABIO, +train_WT_idx001424,train,kcat,esmc,5,WT,1424,1.1.1.21,Candida tenuis,3-bromobenzaldehyde,CC1CNc2[nH]c(=N)nc(O)c2N1,MPTPSAPSPQPKGFRRAVSEQDAKQAEAVTSPRFIGRRQSLIEDARKEREAAAAAAAAAVASSEPGNPLEAVVFEERDGNAVLNLLFSLRGTKPSSLSRAVKVFETFEAKIHHLETRPAQRPLAGSPHLEYFVRFEVPSGDLAALLSSVRRVSDDVRSAREDKVPWFPRKVSELDKCHHLVTKFDPDLDLDHPGFSDQVYRQRRKLIAEIAFQYKHGEPIPHVEYTAEEIATWKEVYVTLKGLYATHACREHLEGFQLLERYCGYREDSIPQLEDVSRFLKERTGFQLRPVAGLLSARDFLASLAFRVFQCTQYIRHASSPMHSPEPDCCHELLGHVPMLADRTFAQFSQDIGLASLGASDEEIEKLSTVYWFTVEFGLCKQNGELKAYGAGLLSSYGELLHSLSEEPEVRAFDPDTAAVQPYQDQTYQPVYFVSESFNDAKDKLRNYASRIQRPFSVKFDPYTLAIDVLDSPHTIQRSLEGVQDELHTLAHALSAIS,2.516667,0.40082575443196994,s^(-1),wildtype,SABIO, +train_WT_idx001425,train,kcat,esmc,5,WT,1425,1.1.1.21,Bos taurus,d-glucose,N[C@@H](Cc1ccc(O)cc1)C(=O)O,MPTPSAPSPQPKGFRRAVSEQDAKQAEAVTSPRFIGRRQSLIEDARKEREAAAAAAAAAVASSEPGNPLEAVVFEERDGNAVLNLLFSLRGTKPSSLSRAVKVFETFEAKIHHLETRPAQRPLAGSPHLEYFVRFEVPSGDLAALLSSVRRVSDDVRSAREDKVPWFPRKVSELDKCHHLVTKFDPDLDLDHPGFSDQVYRQRRKLIAEIAFQYKHGEPIPHVEYTAEEIATWKEVYVTLKGLYATHACREHLEGFQLLERYCGYREDSIPQLEDVSRFLKERTGFQLRPVAGLLSARDFLASLAFRVFQCTQYIRHASSPMHSPEPDCCHELLGHVPMLADRTFAQFSQDIGLASLGASDEEIEKLSTVYWFTVEFGLCKQNGELKAYGAGLLSSYGELLHSLSEEPEVRAFDPDTAAVQPYQDQTYQPVYFVSESFNDAKDKLRNYASRIQRPFSVKFDPYTLAIDVLDSPHTIQRSLEGVQDELHTLAHALSAIS,2.75,0.43933269383026263,s^(-1),wildtype,SABIO, +train_WT_idx001426,train,kcat,esmc,5,WT,1426,1.1.1.21,Bos taurus,d-glucose,[Fe+2],MPTPSAPSPQPKGFRRAVSEQDAKQAEAVTSPRFIGRRQSLIEDARKEREAAAAAAAAAVASSEPGNPLEAVVFEERDGNAVLNLLFSLRGTKPSSLSRAVKVFETFEAKIHHLETRPAQRPLAGSPHLEYFVRFEVPSGDLAALLSSVRRVSDDVRSAREDKVPWFPRKVSELDKCHHLVTKFDPDLDLDHPGFSDQVYRQRRKLIAEIAFQYKHGEPIPHVEYTAEEIATWKEVYVTLKGLYATHACREHLEGFQLLERYCGYREDSIPQLEDVSRFLKERTGFQLRPVAGLLSARDFLASLAFRVFQCTQYIRHASSPMHSPEPDCCHELLGHVPMLADRTFAQFSQDIGLASLGASDEEIEKLSTVYWFTVEFGLCKQNGELKAYGAGLLSSYGELLHSLSEEPEVRAFDPDTAAVQPYQDQTYQPVYFVSESFNDAKDKLRNYASRIQRPFSVKFDPYTLAIDVLDSPHTIQRSLEGVQDELHTLAHALSAIS,2.75,0.43933269383026263,s^(-1),wildtype,SABIO, +train_WT_idx001427,train,kcat,esmc,5,WT,1427,1.1.1.21,Bos taurus,d-glucose,N[C@@H](Cc1ccccc1)C(=O)O,MPTPSAPSPQPKGFRRAVSEQDAKQAEAVTSPRFIGRRQSLIEDARKEREAAAAAAAAAVASSEPGNPLEAVVFEERDGNAVLNLLFSLRGTKPSSLSRAVKVFETFEAKIHHLETRPAQRPLAGSPHLEYFVRFEVPSGDLAALLSSVRRVSDDVRSAREDKVPWFPRKVSELDKCHHLVTKFDPDLDLDHPGFSDQVYRQRRKLIAEIAFQYKHGEPIPHVEYTAEEIATWKEVYVTLKGLYATHACREHLEGFQLLERYCGYREDSIPQLEDVSRFLKERTGFQLRPVAGLLSARDFLASLAFRVFQCTQYIRHASSPMHSPEPDCCHELLGHVPMLADRTFAQFSQDIGLASLGASDEEIEKLSTVYWFTVEFGLCKQNGELKAYGAGLLSSYGELLHSLSEEPEVRAFDPDTAAVQPYQDQTYQPVYFVSESFNDAKDKLRNYASRIQRPFSVKFDPYTLAIDVLDSPHTIQRSLEGVQDELHTLAHALSAIS,1.6,0.2041199826559248,s^(-1),wildtype,BRENDA, +train_WT_idx001428,train,kcat,esmc,5,WT,1428,1.1.1.21,Bos taurus,d-glucose,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MIEDNKENKDHSLERGRASLIFSLKNEVGGLIKALKIFQEKHVNLLHIESRKSKRRNSEFEIFVDCDINREQLNDIFHLLKSHTNVLSVNLPDNFTLKEDGMETVPWFPKKISDLDHCANRVLMYGSELDADHPGFKDNVYRKRRKYFADLAMNYKHGDPIPKVEFTEEEIKTWGTVFQELNKLYPTHACREYLKNLPLLSKYCGYREDNIPQLEDVSNFLKERTGFSIRPVAGYLSPRDFLSGLAFRVFHCTQYVRHSSDPFYTPEPDTCHELLGHVPLLAEPSFAQFSQEIGLASLGASEEAVQKLATCYFFTVEFGLCKQDGQLRVFGAGLLSSISELKHALSGHAKVKPFDPKITCKQECLITTFQDVYFVSESFEDAKEKMREFTKTIKRPFGVKYNPYTRSIQILKDTKSITSAMNELQHDLDVVSDALAKVSRKPSI,2.6683335,0.4262401086621064,s^(-1),wildtype,BRENDA, +train_WT_idx001429,train,kcat,esmc,5,WT,1429,1.1.1.21,Bos taurus,d-glucuronate,[Fe+2],MIEDNKENKDHSLERGRASLIFSLKNEVGGLIKALKIFQEKHVNLLHIESRKSKRRNSEFEIFVDCDINREQLNDIFHLLKSHTNVLSVNLPDNFTLKEDGMETVPWFPKKISDLDHCANRVLMYGSELDADHPGFKDNVYRKRRKYFADLAMNYKHGDPIPKVEFTEEEIKTWGTVFQELNKLYPTHACREYLKNLPLLSKYCGYREDNIPQLEDVSNFLKERTGFSIRPVAGYLSPRDFLSGLAFRVFHCTQYVRHSSDPFYTPEPDTCHELLGHVPLLAEPSFAQFSQEIGLASLGASEEAVQKLATCYFFTVEFGLCKQDGQLRVFGAGLLSSISELKHALSGHAKVKPFDPKITCKQECLITTFQDVYFVSESFEDAKEKMREFTKTIKRPFGVKYNPYTRSIQILKDTKSITSAMNELQHDLDVVSDALAKVSRKPSI,2.166667,0.33579216873772366,s^(-1),wildtype,SABIO, +train_WT_idx001430,train,kcat,esmc,5,WT,1430,1.1.1.21,Bos taurus,d-sorbitol,CC(O)C(O)C1CNc2[nH]c(=N)nc(O)c2N1,MQPAMMMFSSKYWARRGFSLDSAVPEEHQLLGSSTLNKPNSGKNDDKGNKGSSKREAATESGKTAVVFSLKNEVGGLVKALRLFQEKRVNMVHIESRKSRRRSSEVEIFVDCECGKTEFNELIQLLKFQTTIVTLNPPENIWTEEEELEDVPWFPRKISELDKCSHRVLMYGSELDADHPGFKDNVYRQRRKYFVDVAMGYKYGQPIPRVEYTEEETKTWGVVFRELSKLYPTHACREYLKNFPLLTKYCGYREDNVPQLEDVSMFLKERSGFTVRPVAGYLSPRDFLAGLAYRVFHCTQYIRHGSDPLYTPEPDTCHELLGHVPLLADPKFAQFSQEIGLASLGASDEDVQKLATCYFFTIEFGLCKQEGQLRAYGAGLLSSIGELKHALSDKACVKAFDPKTTCLQECLITTFQEAYFVSESFEEAKEKMRDFAKSITRPFSVYFNPYTQSIEILKDTRSIENVVQDLRSDLNTVCDALNKMNQYLGI,5.6501665,0.7520612458664836,s^(-1),wildtype,SABIO, +train_WT_idx001431,train,kcat,esmc,5,WT,1431,1.1.1.21,Homo sapiens,nadp+,[Cu+2],MAGRARSGLLLLLLGLLALQSSCLAFRSPLSVFKRFKETTRSFSNECLGTIGPVTPLDASDFALDIRMPGVTPKESDTYFCMSMRLPVDEEAFVIDFKPRASMDTVHHMLLFGCNMPSSTGSYWFCDEGTCTDKANILYAWARNAPPTRLPKGVGFRVGGETGSKYFVLQVHYGDISAFRDNHKDCSGVSVHLTRVPQPLIAGMYLMMSVDTVIPPGEKVVNADISCQYKMYPMHVFAYRVHTHHLGKVVSGYRVRNGQWTLIGRQNPQLPQAFYPVEHPVDVTFGDILAARCVFTGEGRTEATHIGGTSSDEMCNLYIMYYMEAKYALSFMTCTKNVAPDMFRTIPAEANIPIPVKPDMVMMHGHHKEAENKEKSALMQQPKQGEEEVLEQGDFYSLLSKLLGEREDVHVHKYNPTEKTESGSDLVAEIANVVQKKDLGRSDAREGAEHEEWGNAILVRDRIHRFHQLESTLRPAESRAFSFQQPGEGPWEPEPSGDFHVEEELDWPGVYLLPGQVSGVALDSKNNLVIFHRGDHVWDGNSFDSKFVYQQRGLGPIEEDTILVIDPNNAEILQSSGKNLFYLPHGLSIDTDGNYWVTDVALHQVFKLDPHSKEGPLLILGRSMQPGSDQNHFCQPTDVAVEPSTGAVFVSDGYCNSRIVQFSPSGKFVTQWGEESSGSSPRPGQFSVPHSLALVPHLDQLCVADRENGRIQCFKTDTKEFVREIKHASFGRNVFAISYIPGFLFAVNGKPYFGDQEPVQGFVMNFSSGEIIDVFKPVRKHFDMPHDIVASEDGTVYIGDAHTNTVWKFTLTEKMEHRSVKKAGIEVQEIKEAEAVVEPKVENKPTSSELQKMQEKQKLSTEPGSGVSVVLITTLLVIPVLVLLAIVMFIRWKKSRAFGDHDRKLESSSGRVLGRFRGKGSGGLNLGNFFASRKGYSRKGFDRVSTEGSDQEKDEDDGTESEEEYSAPLPKPAPSS,14.0,1.146128035678238,s^(-1),wildtype,SABIO, +train_WT_idx001434,train,kcat,esmc,5,WT,1434,1.1.1.21,Homo sapiens,glyceraldehyde,O=C1O[C@H]([C@@H](O)CO)C([O-])=C1O,MDSFPVINMEKLEGQERAATMKLINDACENWGFFELVNHSIPVELMDEVERLTKEHYKKCMEQRFKELMASKVEGAVVDANDMDWESTFFIRHLPVSNLSEIPDLTDEHRKVMKEFAEKLEKLAEQVLDLLCENLGLEKGYLKMAFAGTTTGLPTFGTKVSNYPPCPRPELFKGLRAHTDAGGLILLFQDDRVAGLQLLKDGEWVDVPPMNHSIVINLGDQVEVITNGKYKSVMHRVVAQTDGNRMSLASFYNPGSDAVIFPAPALVEKEAEEKKEVYPKFVFEDYMNLYAGLKFQAKEPRFEVMKMKAVETANLSPITT,0.09333333,-1.0299632388879607,s^(-1),wildtype,SABIO, +train_WT_idx001436,train,kcat,esmc,5,WT,1436,1.1.1.21,Homo sapiens,glyceraldehyde,CNC[C@H](O)c1ccc(O)c(O)c1,MLLAALYCLLWSFRTSAGHFPRACASSKSLTEKECCPPWAGDGSPCGRLSGRGSCQDVILSTAPLGPQFPFTGVDDRESWPSIFYNRTCQCFSNFMGFNCGSCKFGFRGPRCTERRLLVRRNIFDLSVPEKNKFLAYLTLAKHTTSPDYVIPTGTYGQMNHGTTPLFNDVSVYDLFVWMHYYVSRDTLLGDSEVWRDIDFAHEAPGFLPWHRLFLLLWEQEIQKLTGDENFTIPYWDWRDAENCDVCTDEYMGGRNPANPNLLSPASFFSSWQIVCSRLEEYNSRQALCNGTSEGPLLRNPGNHDKARTPRLPSSADVEFCLSLTQYESGSMDKAANFSFRNTLEGFADPVTGIADASQSSMHNALHIYMNGTMSQVPGSANDPIFLLHHAFVDSIFEQWLRKYHPLQDVYPEANAPIGHNRESYMVPFIPLYRNGDFFISSKDXGYDYSYLQDSEPDIFQDYIKPYLEQAQRIWPWLIGAAVVGSVLTAVLGGLTSLLCRRKRNQLPEEKQPLLMEKEDYHNLMYQSHL,0.0299,-1.5243288116755704,s^(-1),wildtype,SABIO, +train_WT_idx001437,train,kcat,esmc,5,WT,1437,1.1.1.21,Homo sapiens,9-cis-retinal,CNC[C@H](O)c1ccc(O)c(O)c1,MSELEKAVVALIDVFHQYSGREGDKHKLKKSELKELINNELSHFLEEIKEQEVVDKVMETLDSDGDGECDFQEFMAFVAMITTACHEFFEHE,1.48e-06,-5.8297382846050425,s^(-1),wildtype,SABIO, +train_WT_idx001438,train,kcat,esmc,5,WT,1438,1.1.1.21,Homo sapiens,9-cis-retinal,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,MSLIATVGPTGGVKNRLNIVDFVKNEKFFTLYVRSLELLQAKEQHDYSSFFQLAGIHGLPFTEWAKERPSMNLYKAGYCTHGQVLFPTWHRTYLSVLEQILQGAAIEVAKKFTSNQTDWVQAAQDLRQPYWDWGFELMPPDEVIKNEEVNITNYDGKKISVKNPILRYHFHPIDPSFKPYGDFATWRTTVRNPDRNRREDIPGLIKKMRLEEGQIREKTYNMLKFNDAWERFSNHGISDDQHANSLESVHDDIHVMVGYGKIEGHMDHPFFAAFDPIFWLHHTNVDRLLSLWKAINPDVWVTSGRNRDGTMGIAPNAQINSETPLEPFYQSGDKVWTSASLADTARLGYSYPDFDKLVGGTKELIRDAIDDLIDERYGSKPSSGARNTAFDLLADFKGITKEHKEDLKMYDWTIHVAFKKFELKESFSLLFYFASDGGDYDQENCFVGSINAFRGTAPETCANCQDNENLIQEGFIHLNHYLARDLESFEPQDVHKFLKEKGLSYKLYSRGDKPLTSLSVKIEGRPLHLPPGEHRPKYDHTQARVVFDDVAVHVIN,6.2,0.7923916894982539,s^(-1),wildtype,SABIO, +train_WT_idx001440,train,kcat,esmc,5,WT,1440,1.1.1.21,Homo sapiens,nadph,O=C(O)Cc1ccc(O)c(O)c1,MSLIATVGPTGGVKNRLNIVDFVKNEKFFTLYVRSLELLQAKEQHDYSSFFQLAGIHGLPFTEWAKERPSMNLYKAGYCTHGQVLFPTWHRTYLSVLEQILQGAAIEVAKKFTSNQTDWVQAAQDLRQPYWDWGFELMPPDEVIKNEEVNITNYDGKKISVKNPILRYHFHPIDPSFKPYGDFATWRTTVRNPDRNRREDIPGLIKKMRLEEGQIREKTYNMLKFNDAWERFSNHGISDDQHANSLESVHDDIHVMVGYGKIEGHMDHPFFAAFDPIFWLHHTNVDRLLSLWKAINPDVWVTSGRNRDGTMGIAPNAQINSETPLEPFYQSGDKVWTSASLADTARLGYSYPDFDKLVGGTKELIRDAIDDLIDERYGSKPSSGARNTAFDLLADFKGITKEHKEDLKMYDWTIHVAFKKFELKESFSLLFYFASDGGDYDQENCFVGSINAFRGTAPETCANCQDNENLIQEGFIHLNHYLARDLESFEPQDVHKFLKEKGLSYKLYSRGDKPLTSLSVKIEGRPLHLPPGEHRPKYDHTQARVVFDDVAVHVIN,631.6,2.8004421213362565,s^(-1),wildtype,SABIO, +train_WT_idx001441,train,kcat,esmc,5,WT,1441,1.1.1.21,Homo sapiens,pyridine-3-aldehyde,CC(C(=O)O)c1ccc(O)c(O)c1,MSLIATVGPTGGVKNRLNIVDFVKNEKFFTLYVRSLELLQAKEQHDYSSFFQLAGIHGLPFTEWAKERPSMNLYKAGYCTHGQVLFPTWHRTYLSVLEQILQGAAIEVAKKFTSNQTDWVQAAQDLRQPYWDWGFELMPPDEVIKNEEVNITNYDGKKISVKNPILRYHFHPIDPSFKPYGDFATWRTTVRNPDRNRREDIPGLIKKMRLEEGQIREKTYNMLKFNDAWERFSNHGISDDQHANSLESVHDDIHVMVGYGKIEGHMDHPFFAAFDPIFWLHHTNVDRLLSLWKAINPDVWVTSGRNRDGTMGIAPNAQINSETPLEPFYQSGDKVWTSASLADTARLGYSYPDFDKLVGGTKELIRDAIDDLIDERYGSKPSSGARNTAFDLLADFKGITKEHKEDLKMYDWTIHVAFKKFELKESFSLLFYFASDGGDYDQENCFVGSINAFRGTAPETCANCQDNENLIQEGFIHLNHYLARDLESFEPQDVHKFLKEKGLSYKLYSRGDKPLTSLSVKIEGRPLHLPPGEHRPKYDHTQARVVFDDVAVHVIN,553.5,2.7431176252147416,s^(-1),wildtype,SABIO, +train_WT_idx001443,train,kcat,esmc,5,WT,1443,1.1.1.21,Homo sapiens,pyridine-3-aldehyde,CCOc1ccc(O)cc1,MSLIATVGPTGGVKNRLNIVDFVKNEKFFTLYVRSLELLQAKEQHDYSSFFQLAGIHGLPFTEWAKERPSMNLYKAGYCTHGQVLFPTWHRTYLSVLEQILQGAAIEVAKKFTSNQTDWVQAAQDLRQPYWDWGFELMPPDEVIKNEEVNITNYDGKKISVKNPILRYHFHPIDPSFKPYGDFATWRTTVRNPDRNRREDIPGLIKKMRLEEGQIREKTYNMLKFNDAWERFSNHGISDDQHANSLESVHDDIHVMVGYGKIEGHMDHPFFAAFDPIFWLHHTNVDRLLSLWKAINPDVWVTSGRNRDGTMGIAPNAQINSETPLEPFYQSGDKVWTSASLADTARLGYSYPDFDKLVGGTKELIRDAIDDLIDERYGSKPSSGARNTAFDLLADFKGITKEHKEDLKMYDWTIHVAFKKFELKESFSLLFYFASDGGDYDQENCFVGSINAFRGTAPETCANCQDNENLIQEGFIHLNHYLARDLESFEPQDVHKFLKEKGLSYKLYSRGDKPLTSLSVKIEGRPLHLPPGEHRPKYDHTQARVVFDDVAVHVIN,132.0,2.12057393120585,s^(-1),wildtype,BRENDA, +train_WT_idx001446,train,kcat,esmc,5,WT,1446,1.1.1.21,Homo sapiens,glucuronate,CC(C)(C)c1ccc(O)cc1,MSRVVITGVSGTIANRLEINDFVKNDKFFSLYIQALQVMSSVPPQENVRSFFQIGGIHGLPYTPWDGITGDQPFDPNTQWGGYCTHGSVLFPTWHRPYVLLYEQILHKHVQDIAATYTTSDKAAWVQAAANLRQPYWDWAANAVPPDQVIVSKKVTITGSNGHKVEVDNPLYHYKFHPIDSSFPRPYSEWPTTLRQPNSSRPNATDNVAKLRNVLRASQENITSNTYSMLTRVHTWKAFSNHTVGDGGSTSNSLEAIHDGIHVDVGGGGHMGDPAVAAFDPIFFLHHCNVDRLLSLWAAINPGVWVSPGDSEDGTFILPPEAPVDVSTPLTPFSNTETTFWASGGITDTTKLGYTYPEFNGLDLGNAQAVKAAIGNIVNRLYGASVFSGFAAATSAIGAGSVASLAADVPLEKAPAPAPEAAAQPPVPAPAHVEPAVRAVSVHAAAAQPHAEPPVHVSAGGHPSPHGFYDWTARIEFKKYEFGSSFSVLLFLGPVPEDPEQWLVSPNFVGAHHAFVNSAAGHCANCRSQGNVVVEGFVHLTKYISEHAGLRSLNPEVVEPYLTNELHWRVLKADGSVGQLESLEVSVYGTPMNLPVGAMFPVPGNRRHFHGITHGRVGGSRHAIV,13.2,1.1205739312058498,s^(-1),wildtype,SABIO, +train_WT_idx001447,train,kcat,esmc,5,WT,1447,1.1.1.21,Homo sapiens,d-galactose,CC(C)(C)c1ccc(O)c(O)c1,MSRVVITGVSGTIANRLEINDFVKNDKFFSLYIQALQVMSSVPPQENVRSFFQIGGIHGLPYTPWDGITGDQPFDPNTQWGGYCTHGSVLFPTWHRPYVLLYEQILHKHVQDIAATYTTSDKAAWVQAAANLRQPYWDWAANAVPPDQVIVSKKVTITGSNGHKVEVDNPLYHYKFHPIDSSFPRPYSEWPTTLRQPNSSRPNATDNVAKLRNVLRASQENITSNTYSMLTRVHTWKAFSNHTVGDGGSTSNSLEAIHDGIHVDVGGGGHMGDPAVAAFDPIFFLHHCNVDRLLSLWAAINPGVWVSPGDSEDGTFILPPEAPVDVSTPLTPFSNTETTFWASGGITDTTKLGYTYPEFNGLDLGNAQAVKAAIGNIVNRLYGASVFSGFAAATSAIGAGSVASLAADVPLEKAPAPAPEAAAQPPVPAPAHVEPAVRAVSVHAAAAQPHAEPPVHVSAGGHPSPHGFYDWTARIEFKKYEFGSSFSVLLFLGPVPEDPEQWLVSPNFVGAHHAFVNSAAGHCANCRSQGNVVVEGFVHLTKYISEHAGLRSLNPEVVEPYLTNELHWRVLKADGSVGQLESLEVSVYGTPMNLPVGAMFPVPGNRRHFHGITHGRVGGSRHAIV,294.0,2.4683473304121573,s^(-1),wildtype,SABIO, +train_WT_idx001448,train,kcat,esmc,5,WT,1448,1.1.1.213,Rattus norvegicus,5alpha-androstane-3alpha-ol-17-one,CC(C(=O)O)c1ccc(O)c(O)c1,MSRVVITGVSGTIANRLEINDFVKNDKFFSLYIQALQVMSSVPPQENVRSFFQIGGIHGLPYTPWDGITGDQPFDPNTQWGGYCTHGSVLFPTWHRPYVLLYEQILHKHVQDIAATYTTSDKAAWVQAAANLRQPYWDWAANAVPPDQVIVSKKVTITGSNGHKVEVDNPLYHYKFHPIDSSFPRPYSEWPTTLRQPNSSRPNATDNVAKLRNVLRASQENITSNTYSMLTRVHTWKAFSNHTVGDGGSTSNSLEAIHDGIHVDVGGGGHMGDPAVAAFDPIFFLHHCNVDRLLSLWAAINPGVWVSPGDSEDGTFILPPEAPVDVSTPLTPFSNTETTFWASGGITDTTKLGYTYPEFNGLDLGNAQAVKAAIGNIVNRLYGASVFSGFAAATSAIGAGSVASLAADVPLEKAPAPAPEAAAQPPVPAPAHVEPAVRAVSVHAAAAQPHAEPPVHVSAGGHPSPHGFYDWTARIEFKKYEFGSSFSVLLFLGPVPEDPEQWLVSPNFVGAHHAFVNSAAGHCANCRSQGNVVVEGFVHLTKYISEHAGLRSLNPEVVEPYLTNELHWRVLKADGSVGQLESLEVSVYGTPMNLPVGAMFPVPGNRRHFHGITHGRVGGSRHAIV,544.0,2.73559889969818,s^(-1),wildtype,SABIO, +train_WT_idx001450,train,kcat,esmc,5,WT,1450,1.1.1.213,Rattus norvegicus,5alpha-androstane-3alpha-ol-17-one,CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O,MDTTVPTFSLAELQQGLHQDEFRRCLRDKGLFYLTDCGLTDTELKSAKDLVIDFFEHGSEAEKRAVTSPVPTMRRGFTGLESESTAQITNTGSYSDYSMCYSMGTADNLFPSGDFERIWTQYFDRQYTASRAVAREVLRATGTEPDGGVEAFLDCEPLLRFRYFPQVPEHRSAEEQPLRMAPHYDLSMVTLIQQTPCANGFVSLQAEVGGAFTDLPYRPDAVLVFCGAIATLVTGGQVKAPRHHVAAPRRDQIAGSSRTSSVFFLRPNADFTFSVPLARECGFDVSLDGETATFQDWIGGNYVNIRRTSKA,0.062,-1.207608310501746,s^(-1),wildtype,SABIO, +train_WT_idx001451,train,kcat,esmc,5,WT,1451,1.1.1.213,Rattus norvegicus,5alpha-androstane-3alpha-ol-17-one,CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O,MDTTVPTFSLAELQQGLHQDEFRRCLRDKGLFYLTDCGLTDTELKSAKDLVIDFFEHGSEAEKRAVTSPVPTMRRGFTGLESESTAQITNTGSYSDYSMCYSMGTADNLFPSGDFERIWTQYFDRQYTASRAVAREVLRATGTEPDGGVEAFLDCEPLLRFRYFPQVPEHRSAEEQPLRMAPHYDLSMVTLIQQTPCANGFVSLQAEVGGAFTDLPYRPDAVLVFCGAIATLVTGGQVKAPRHHVAAPRRDQIAGSSRTSSVFFLRPNADFTFSVPLARECGFDVSLDGETATFQDWIGGNYVNIRRTSKA,0.067,-1.1739251972991736,s^(-1),wildtype,SABIO, +train_WT_idx001453,train,kcat,esmc,5,WT,1453,1.1.1.213,Rattus norvegicus,5alpha-androstane-3alpha-ol-17-one,CCCCCC(/C=C/C=C\C/C=C\C/C=C\CCCC(=O)O)OO,MSRQSISLRFPLLLLLLSPSPVFSADPGAPAPVNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPEIWTWLRTTLRPSPSFIHFLLTHGRWLWDFVNATFIRDTLMRLVLTVRSNLIPSPPTYNIAHDYISWESFSNVSYYTRILPSVPRDCPTPMDTKGKKQLPDAEFLSRRFLLRRKFIPDPQSTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDNLERQYQLRLFKDGKLKYQMLNGEVYPPSVEEAPVLMHYPRGIPPQSQMAVGQEVFGLLPGLMLYATIWLREHNRVCDLLKAEHPTWGDEQLFQTARLILIGETIKIVIEEYVQQLSGYFLQLKFDPELLFGAQFQYRNRIAMEFNQLYHWHPLMPDSFRVGPQDYSYEQFLFNTSMLVDYGVEALVDAFSRQPAGRIGGGRNIDHHILHVAVDVIKESRVLRLQPFNEYRKRFGMKPYTSFQELTGEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEMGAPFSLKGLLGNPICSPEYWKASTFGGEVGFNLVKTATLKKLVCLNTKTCPYVSFHVPDPRQEDRPGVERPPTEL,120.0,2.0791812460476247,s^(-1),wildtype,SABIO, +train_WT_idx001455,train,kcat,esmc,5,WT,1455,1.1.1.213,Rattus norvegicus,5alpha-androstane-3alpha-ol-17-one,COc1ccccc1O,MSRQSISLRFPLLLLLLSPSPVFSADPGAPAPVNPCCYYPCQHQGICVRFGLDRYQCDCTRTGYSGPNCTIPEIWTWLRTTLRPSPSFIHFLLTHGRWLWDFVNATFIRDTLMRLVLTVRSNLIPSPPTYNIAHDYISWESFSNVSYYTRILPSVPRDCPTPMDTKGKKQLPDAEFLSRRFLLRRKFIPDPQSTNLMFAFFAQHFTHQFFKTSGKMGPGFTKALGHGVDLGHIYGDNLERQYQLRLFKDGKLKYQMLNGEVYPPSVEEAPVLMHYPRGIPPQSQMAVGQEVFGLLPGLMLYATIWLREHNRVCDLLKAEHPTWGDEQLFQTARLILIGETIKIVIEEYVQQLSGYFLQLKFDPELLFGAQFQYRNRIAMEFNQLYHWHPLMPDSFRVGPQDYSYEQFLFNTSMLVDYGVEALVDAFSRQPAGRIGGGRNIDHHILHVAVDVIKESRVLRLQPFNEYRKRFGMKPYTSFQELTGEKEMAAELEELYGDIDALEFYPGLLLEKCHPNSIFGESMIEMGAPFSLKGLLGNPICSPEYWKASTFGGEVGFNLVKTATLKKLVCLNTKTCPYVSFHVPDPRQEDRPGVERPPTEL,17.0,1.2304489213782739,s^(-1),wildtype,SABIO, +train_WT_idx001456,train,kcat,esmc,5,WT,1456,1.1.1.213,Rattus norvegicus,5alpha-androstane-3alpha-ol-17-one,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)[O-],MLARALLLCAVLALSHTANPCCSHPCQNRGVCMSVGFDQYKCDCTRTGFYGENCSTPEFLTRIKLFLKPTPNTVHYILTHFKGFWNVVNNIPFLRNAIMSYVLTSRSHLIDSPPTYNADYGYKSWEAFSNLSYYTRALPPVPDDCPTPLGVKGKKQLPDSNEIVEKLLLRRKFIPDPQGSNMMFAFFAQHFTHQFFKTDHKRGPAFTNGLGHGVDLNHIYGETLARQRKLRLFKDGKMKYQIIDGEMYPPTVKDTQAEMIYPPQVPEHLRFAVGQEVFGLVPGLMMYATIWLREHNRVCDVLKQEHPEWGDEQLFQTSRLILIGETIKIVIEDYVQHLSGYHFKLKFDPELLFNKQFQYQNRIAAEFNTLYHWHPLLPDTFQIHDQKYNYQQFIYNNSILLEHGITQFVESFTRQIAGRVAGGRNVPPAVQKVSQASIDQSRQMKYQSFNEYRKRFMLKPYESFEELTGEKEMSAELEALYGDIDAVELYPALLVEKPRPDAIFGETMVEVGAPFSLKGLMGNVICSPAYWKPSTFGGEVGFQIINTASIQSLICNNVKGCPFTSFSVPDPELIKTVTINASSSRSGLDDINPTVLLKERSTEL,49.9,1.69810054562339,s^(-1),wildtype,SABIO, +train_WT_idx001457,train,kcat,esmc,5,WT,1457,1.1.1.213,Rattus norvegicus,5alpha-androstane-3alpha-ol-17-one,C[N+](C)(C)[C@@H](Cc1cnc[nH]1)C(=O)[O-],MPSAESMTPSSALGQLKATGQHVLSKLQQQTSNADIIDIRRVAVEINLKTEITSMFRPKDGPRQLPTLLLYNERGLQLFERITYLEEYYLTNDEIKILTKHATEMASFIPSGAMIIELGSGNLRKVNLLLEALDNAGKAIDYYALDLSREELERTLAQVPSYKHVKCHGLLGTYDDGRDWLKAPENINKQKCILHLGSSIGNFNRSDAATFLKGFTDVLGPNDKMLIGVDACNDPARVYHAYNDKVGITHEFILNGLRNANEIIGETAFIEGDWRVIGEYVYDEEGGRHQAFYAPTRDTMVMGELIRSHDRIQIEQSLKYSKEESERLWSTAGLEQVSEWTYGNEYGLHLLAKSRMSFSLIPSVYARSALPTLDDWEALWATWDVVTRQMLPQEELLEKPIKLRNACIFYLGHIPTFLDIQLTKTTKQAPSEPAHFCKIFERGIDPDVDNPELCHAHSEIPDEWPPVEEILTYQETVRSRLRGLYAHGIANIPRNVGRAIWVGFEHELMHIETLLYMMLQSDKTLIPTHIPRPDFDKLARKAESERVPNQWFKIPAQEITIGLDDPEDGSDINKHYGWDNEKPPRRVQVAAFQAQGRPITNEEYAQYLLEKNIDKLPASWARLDNENISNGTTNSVSGHHSNRTSKQQLPSSFLEKTAVRTVYGLVPLKHALDWPVFASYDELAGCAAYMGGRIPTFEETRSIYAYADALKKKKEAERQLGRTVPAVNAHLTNNGVEITPPSSPSSETPAESSSPSDSNTTLITTEDLFSDLDGANVGFHNWHPMPITSKGNTLVGQGELGGVWEWTSSVLRKWEGFEPMELYPGYTADFFDEKHNIVLGGSWATHPRIAGRKSFVNWYQRNYPYAWVGARVVRDL,2.2683335,0.35570690672964445,s^(-1),wildtype,SABIO, +train_WT_idx001458,train,kcat,esmc,5,WT,1458,1.1.1.213,Rattus norvegicus,5alpha-androstane-3alpha-ol-17-one,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MVKTVAVMVGSLRKDSLAHKLMKVLQK,0.91,-0.040958607678906384,s^(-1),wildtype,SABIO, +train_WT_idx001460,train,kcat,esmc,5,WT,1460,1.1.1.213,Rattus norvegicus,nad+,[Fe+2],MTNALLSIAVLLFSMLSLAQAETHTFNWTTGWDYRNVDGLKSRPVITCNGQFPWPDITVNKGDRVQIYLTNGMNNTNTSMHFHGLFQNGTASMDGVPFLTQCPIAPGSTMLYNFTVDYNVGTYWYHSHTDGQYEDGMKGLFIIKDDSFPYDYDEELSLSLSEWYHDLVTDLTKSFMSVYNPTGAEPIPQNLIVNNTMNLTWEVQPDTTYLLRIVNVGGFVSQYFWIEDHEMTVVEIDGITTEKNVTDMLYITVAQRYTVLVHTKNDTDKNFAIMQKFDDTMLDVIPSDLQLNATSYMVYNKTAALPTQNYVDSIDNFLDDFYLQPYEKEAIYGEPDHVITVDVVMDNLKNGVNYAFFNNITYTAPKVPTLMTVLSSGDQANNSEIYGSNTHTFILEKDEIVEIVLNNQDTGTHPFHLHGHAFQTIQRDRTYDDALGEVPHSFDPDNHPAFPEYPMRRDTLYVRPQSNFVIRFKADNPGVWFFHCHIEWHLLQGLGLVLVEDPFGIQDAHSQQLSENHLEVCQSCSVATEGNAAANTLDLTDLTGENVQHAFIPTGFTKKGIIAMTFSCFAGILGIITIAIYGMMDMEDATEKVIRDLHVDPEVLLNEVDENEERQVNEDRHSTEKHQFLTKAKRFF,0.61416665,-0.21171376997404112,s^(-1),wildtype,SABIO, +train_WT_idx001461,train,kcat,esmc,5,WT,1461,1.1.1.213,Rattus norvegicus,nad+,[Fe+2],MDRRKFIKTSLFSALGFSVGGLSLLSCGGGGTTGSSSGQGSGTLSKQSLNIPGYFLFPDGQRVSITAKWTTLEVIPGKSTDMLVYEIDNEYNPVIFLRKGQTFSADFVNNSGEDSIIHWHGFRAPWKSDGHPYYAVKDGETYSYPDFTIIDRSGTYFYHPHPHGRTGYQVYYGLAGMIIIEDEDEDNLKQALDLEYGVIDIPLIIQDKTFDSSGQLVYNPMGHMGFWGDTILVNLTPNPYMDVERKIYRFRILNGSNARPYRLALLRGNQRMRFWVIGVEGGLLDTPKEVNEILVAPGERIDILVDFRDASVNDVIKLYNFPHNLIGMGMIGMRMGMGMERGMGMGNGMNMDMGMADNSEFEVMEFRVTKDSAYDKSIPQRLSEVTPINTDGAQVQRITLGMRRMVFTINGETWEDGYANPQDINNPKVLFEQNNGDVVIIEYVNNTGMYHPMHIHGFQFQVLERSLGPLRATDLGWKDTVIVAPMETVRIAVDMSHPYNEHQIYLLHCHILEHHDEGMMVNYRVNA,0.2833333,-0.5477023800988412,s^(-1),wildtype,SABIO, +train_WT_idx001462,train,kcat,esmc,5,WT,1462,1.1.1.213,Rattus norvegicus,nad+,[Cu+2],MNLEKFVDELPIPEVAEPVKKNPRQTYYEIAMEEVFLKVHRGLPPTKLWTYNGSLPGPTIKANRNEKVKVKWMNKLPLKHFLPVDHTIHAGHHDEPEVKTVVHLHGGVTPASSDGYPEAWFSRDFEATGPFFEREVYEYPNHQQACTLWYHDHAMALTRLNVYAGLAGFYLISDAFEKSLELPKDEYDIPLMIMDRTFQEDGALFYPSRPNNTPEESDLPDPSIVPFFCGETILVNGKVWPYLEVEPRKYRFRILNASNTRTYELHLDNDATILQIGSDGGFLPRPVQHQSFSIAPAERFDVIIDFSAYENKTIVLKNTAGCGQEVNPETDANIMQFKVTRPLKGRAAKTLRPIFKPLPPLRPSRADNERTLTLTGTQDKYGRPILLLDNRFWNDPVTENPRLGSVEVWNIVNPTRGTHPIHLHLVQFRVIDRRPFDTDIYQSTGEIVYTGPNEAPPLHEQGYKDTIQAHAGEVIRIIARFVPYSGRYVWHCHILEHEDYDMMRPMDII,0.32,-0.494850021680094,s^(-1),wildtype,SABIO, +train_WT_idx001463,train,kcat,esmc,5,WT,1463,1.1.1.213,Rattus norvegicus,nad+,Oc1nc(O)c2nc[nH]c2n1,MSLDLQGLAQAAARGPFVRVLVVETRGSTPREVGAEMRVWPDHTQGTIGGGTLEAEAITIARGLTAPALRRFPLGPALGQCCGGAVTLAFEPLDAESLTRIAGPFHARPLTGPDMPLAVQRALSLARNSGQRPPLLLDGWLIERLAPPAQELWIWGAGHVGRALVATLAPLPHWSIRWADFDESRFPEPIPETVMPVIAENPADLVPLAAASAHHLILTYSHALDLELCHRILRHGFAACGLIGSQTKWSRFQRRLRDLGHAHAQISRIACPIGDPRLGKEPQAIAISVAAALLRERVGHAGLTVNTEGQTG,100.5,2.002166061756508,s^(-1),wildtype,SABIO, +train_WT_idx001465,train,kcat,esmc,5,WT,1465,1.1.1.213,Rattus norvegicus,nad+,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MKSTKILILGAGPAGFSAAKAALGKCDDITMINSEKYLPYYRPRLNEIIAKNKSIDDILIKKNDWYEKNNIKVITSEFATSIDPNNKLVTLKSGEKIKYEKLIIASGSIANKIKVPHADEIFSLYSYDDALKIKDECKNKGKAFIIGGGILGIELAQAIIDSGTPASIGIILEYPLERQLDRDGGLFLKDKLDRLGIKIYTNSNFEEMGDLIRSSCVITAVGVKPNLDFIKDTEIASKRGILVNDHMETSIKDIYACGDVAEFYGKNPGLINIANKQGEVAGLNACGEDASYSEIIPSPILKVSGISIISCGDIENNKPSKVFRSTQEDKYIVCMLKENKIDAAAVIGDVSLGTKLKKAIDSSKSFDNISSLDAILNNL,400.0,2.6020599913279625,s^(-1),wildtype,SABIO, +train_WT_idx001466,train,kcat,esmc,5,WT,1466,1.1.1.213,Rattus norvegicus,3alpha-hydroxy-5beta-pregnane-20-one,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MTTAVTAAVSFPSTKTTSLSARSSSVISPDKISYKKVPLYYRNVSATGKMGPIRAQIASDVEAPPPAPAKVEKHSKKMEEGITVNKFKPKTPYVGRCLLNTKITGDDAPGETWHMVFSHEGEIPYREGQSVGVIPDGEDKNGKPHKLRLYSIASSALGDFGDAKSVSLCVKRLIYTNDAGETIKGVCSNFLCDLKPGAEVKLTGPVGKEMLMPKDPNATIIMLGTGTGIAPFRSFLWKMFFEKHDDYKFNGLAWLFLGVPTSSSLLYKEEFEKMKEKAPDNFRLDFAVSREQTNEKGEKMYIQTRMAQYAVELWEMLKKDNTYFYMCGLKGMEKGIDDIMVSLAAAEGIDWIEYKRQLKKAEQWNVEVY,25.0,1.3979400086720377,s^(-1),wildtype,SABIO, +train_WT_idx001467,train,kcat,esmc,5,WT,1467,1.1.1.213,Rattus norvegicus,nadph,[Cd+2],MTTAVTAAVSFPSTKTTSLSARSSSVISPDKISYKKVPLYYRNVSATGKMGPIRAQIASDVEAPPPAPAKVEKHSKKMEEGITVNKFKPKTPYVGRCLLNTKITGDDAPGETWHMVFSHEGEIPYREGQSVGVIPDGEDKNGKPHKLRLYSIASSALGDFGDAKSVSLCVKRLIYTNDAGETIKGVCSNFLCDLKPGAEVKLTGPVGKEMLMPKDPNATIIMLGTGTGIAPFRSFLWKMFFEKHDDYKFNGLAWLFLGVPTSSSLLYKEEFEKMKEKAPDNFRLDFAVSREQTNEKGEKMYIQTRMAQYAVELWEMLKKDNTYFYMCGLKGMEKGIDDIMVSLAAAEGIDWIEYKRQLKKAEQWNVEVY,12.6,1.100370545117563,s^(-1),wildtype,SABIO, +train_WT_idx001468,train,kcat,esmc,5,WT,1468,1.1.1.213,Rattus norvegicus,nadph,CC1=C(Br)C(=O)C(C(C)C)=C(Br)C1=O,MTTAVTAAVSFPSTKTTSLSARSSSVISPDKISYKKVPLYYRNVSATGKMGPIRAQIASDVEAPPPAPAKVEKHSKKMEEGITVNKFKPKTPYVGRCLLNTKITGDDAPGETWHMVFSHEGEIPYREGQSVGVIPDGEDKNGKPHKLRLYSIASSALGDFGDAKSVSLCVKRLIYTNDAGETIKGVCSNFLCDLKPGAEVKLTGPVGKEMLMPKDPNATIIMLGTGTGIAPFRSFLWKMFFEKHDDYKFNGLAWLFLGVPTSSSLLYKEEFEKMKEKAPDNFRLDFAVSREQTNEKGEKMYIQTRMAQYAVELWEMLKKDNTYFYMCGLKGMEKGIDDIMVSLAAAEGIDWIEYKRQLKKAEQWNVEVY,23.2,1.3654879848908996,s^(-1),wildtype,SABIO, +train_WT_idx001469,train,kcat,esmc,5,WT,1469,1.1.1.213,Rattus norvegicus,nadph,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MREDTKVYDITIIGGGPVGLFTAFYGGMRQASVKIIESLPQLGGQLSALYPEKYIYDVAGFPKIRAQELINNLKEQMAKFDQTICLEQAVESVEKQADGVFKLVTNEETHYSKTVIITAGNGAFKPRKLELENAEQYEGKNLHYFVDDLQKFAGRRVAILGGGDSAVDWALMLEPIAKEVSIIHRRDKFRAHEHSVENLHASKVNVLTPFVPAELIGEDKIEQLVLEEVKGDRKEILEIDDLIVNYGFVSSLGPIKNWGLDIEKNSIVVKSTMETNIEGFFAAGDICTYEGKVNLIASGFGEAPTAVNNAKAYMDPKARVQPLHSTSLFENK,517.35,2.713784453423072,s^(-1),wildtype,SABIO, +train_WT_idx001470,train,kcat,esmc,5,WT,1470,1.1.1.213,Rattus norvegicus,"5alpha-androstane-3,17-dione",N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MATVMAAAVSSFPSSSAVVAKASPASPCAAPHFRPRAVRAAIRAQASAVEAPATAKAKKESKKQEEGVVTNLYKPKEPYVGRCLLNTKITGDDAPGETWHMVFSTEGKIPYREGQSIGVIADGVDKNGKPHKVRLYSIASSAIGDFGDSKTVSLCVKRLIYTNDAGEIVKGVCSNFLCDLQPGDNVQITGPVGKEMLMPKDPNATIIMLATGTGIAPFRSFLWKMFFEKHDDYKFNGLGWLFLGVPTSSSLLYKEEFGKMKERAPENFRVDYAVSREQTNAAGERMYIQTRMAEYKEELWELLKKDNTYVYMCGLKGMEKGIDDIMVSLAEKDGIDWFDYKKQLKRGDQWNVEVY,130.0,2.113943352306837,s^(-1),wildtype,SABIO, +train_WT_idx001471,train,kcat,esmc,5,WT,1471,1.1.1.213,Rattus norvegicus,"5alpha-androstane-3,17-dione",N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MSTSTFATSCTLLGNVRTTQASQTAVKSPSSLSFFSQVTKVPSLKTSKKLDVSAMAVYKVKLVGPEGEEHEFDAPDDAYILDAAETAGVELPYSCRAGACSTCAGKIESGSVDQSDGSFLDDGQQEEGYVLTCVSYPKSDCVIHTHKEGDLY,130.0,2.113943352306837,s^(-1),wildtype,SABIO, +train_WT_idx001472,train,kcat,esmc,5,WT,1472,1.1.1.213,Rattus norvegicus,"5beta-androstane-3,17-dione",N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,VAVGASKVLCMSVQQASRSKVSVAPLHLESAKEPPLNTYKPKEPFTATIVSVESLVGPKAPGETCHIVIDHGGNVPYWEGQSYGVIPPGENPKKPGAPQNVRLYSIASTRYGDNFDGRTGSLCVRRAVYYDPETGKEDPSKNGVCSNFLCNSKPGDKIQLTGPSGKIMLLPEEDPNATHIMIATGTGVAPFRGYLRRMFMEDVPNYRFGGLAWLFLGVANSDSLLYDEEFTSYLKQYPDNFRYDKALSREQKNRSGGKMYVQDKIEEYSDEIFKLLDGGAHIYFCGLKGMMPGIQDTLKKVAERRGESWDQKLAQLKKNKQWHVEVY,317.5,2.5017437296279943,s^(-1),wildtype,SABIO, +train_WT_idx001473,train,kcat,esmc,5,WT,1473,1.1.1.213,Rattus norvegicus,p-nitrobenzaldehyde,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MAATTTTMMGMATTFVPKPQAPPMMAALPSNTGRSLFGLKTGSRGGRMTMAAYKVTLVTPTGNVEFQCPDDVYILDAAEEEGIDLPYSCRAGSCSSCAGKLKTGSLNQDDQSFLDDDQIDEGWVLTCAAYPVSDVTIETHKEEELTA,115.0,2.060697840353612,s^(-1),wildtype,SABIO, +train_WT_idx001474,train,kcat,esmc,5,WT,1474,1.1.1.213,Rattus norvegicus,p-nitrobenzaldehyde,O=[N+]([O-])c1ccc(-[n+]2nc(-c3ccccc3)nn2-c2ccc(I)cc2)cc1.[Cl-],VAVGASKVLCMSVQQASRSKVSVAPLHLESAKEPPLNTYKPKEPFTATIVSVESLVGPKAPGETCHIVIDHGGNVPYWEGQSYGVIPPGENPKKPGAPQNVRLYSIASTRYGDNFDGRTGSLCVRRAVYYDPETGKEDPSKNGVCSNFLCNSKPGDKIQLTGPSGKIMLLPEEDPNATHIMIATGTGVAPFRGYLRRMFMEDVPNYRFGGLAWLFLGVANSDSLLYDEEFTSYLKQYPDNFRYDKALSREQKNRSGGKMYVQDKIEEYSDEIFKLLDGGAHIYFCGLKGMMPGIQDTLKKVAERRGESWDQKLAQLKKNKQWHVEVY,140.0,2.146128035678238,s^(-1),wildtype,SABIO, +train_WT_idx001477,train,kcat,esmc,5,WT,1477,1.1.1.213,Rattus norvegicus,"9,10-phenanthroquinone",CC=O,MTKKIKCALIGPGNIGTDLLAKLQRSPVLEPIWMVGIDPESDGLKRAREMGIKTTADGVDGLIPHMQADGVQIVFDATSAYVHADNSRKVNALGALMIDLTPAAIGPFCVPTVNLKEHVGKGEMNVNMVTCGGQATIPMVAAVSRVQPVAYGEIVATVSSKSAGPGTRKNIDEFTRTTAGAVEKVGGAKKGKAIIILNPAEPPLIMRDTVHCLLESEPDQAKITESIHAMIKEVQKYVPGYKLVNGPVFDGLRVSVYLEVEGLGDYLPKYAGNLDIMTAAAARTAEMFAEEILAGQLTLQPVHA,17.2,1.235528446907549,s^(-1),wildtype,SABIO, +train_WT_idx001478,train,kcat,esmc,5,WT,1478,1.1.1.213,Rattus norvegicus,"9,10-phenanthroquinone",CC=O,MKLEGKKVTVHDMTLRDGMHPKRHQMTLEQMKSIACGLDAAGIPLIEVTHGDGLGGSSVNYGFPAHSDEEYLGAVIPLMKQAKVSALLLPGIGTVEHLKMAKDLGVNTIRVATHCTEADVSEQHITQSRKLGLDTVGFLMMAHMASPEKLVSQALLMQGYGANCIYVTDSAGYMLPDDVKARLSAVRAALKPETELGFHGHHNLAMGVANSIAAIEAGATRIDAAAAGLGAGAGNTPMEVFIAVCARMGIETGVDVFKIQDVAEDLVVPIMDHVIRIDRDSLTLGYAGVYSSFLLFAKRASAKYGVPARDILVELGRRGMVGGQEDMIEDTAMTMARERGLTLTAA,1.92,0.28330122870354957,s^(-1),wildtype,SABIO, +train_WT_idx001479,train,kcat,esmc,5,WT,1479,1.1.1.213,Rattus norvegicus,indomethacin,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS,MTKKIKCALIGPGNIGTDLLAKLQRSPVLEPIWMVGIDPESDGLKRAREMGIKTTADGVDGLIPHMQADGVQIVFDATSAYVHADNSRKVNALGALMIDLTPAAIGPFCVPTVNLKEHVGKGEMNVNMVTCGGQATIPMVAAVSRVQPVAYGEIVATVSSKSAGPGTRKNIDEFTRTTAGAVEKVGGAKKGKAIIILNPAEPPLIMRDTVHCLLESEPDQAKITESIHAMIKEVQKYVPGYKLVNGPVFDGLRVSVYLEVEGLGDYLPKYAGNLDIMTAAAARTAEMFAEEILAGQLTLQPVHA,16.3,1.212187604403958,s^(-1),wildtype,SABIO, +train_WT_idx001480,train,kcat,esmc,5,WT,1480,1.1.1.213,Homo sapiens,5alpha-androstane-3alpha-ol-17-one,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS,MKLEGKKVTVHDMTLRDGMHPKRHQMTLEQMKSIACGLDAAGIPLIEVTHGDGLGGSSVNYGFPAHSDEEYLGAVIPLMKQAKVSALLLPGIGTVEHLKMAKDLGVNTIRVATHCTEADVSEQHITQSRKLGLDTVGFLMMAHMASPEKLVSQALLMQGYGANCIYVTDSAGYMLPDDVKARLSAVRAALKPETELGFHGHHNLAMGVANSIAAIEAGATRIDAAAAGLGAGAGNTPMEVFIAVCARMGIETGVDVFKIQDVAEDLVVPIMDHVIRIDRDSLTLGYAGVYSSFLLFAKRASAKYGVPARDILVELGRRGMVGGQEDMIEDTAMTMARERGLTLTAA,16.3,1.212187604403958,s^(-1),wildtype,SABIO, +train_WT_idx001483,train,kcat,esmc,5,WT,1483,1.1.1.213,Homo sapiens,nadp+,CC(C)C=O,MTKKIKCALIGPGNIGTDLLAKLQRSPVLEPIWMVGIDPESDGLKRAREMGIKTTADGVDGLIPHMQADGVQIVFDATSAYVHADNSRKVNALGALMIDLTPAAIGPFCVPTVNLKEHVGKGEMNVNMVTCGGQATIPMVAAVSRVQPVAYGEIVATVSSKSAGPGTRKNIDEFTRTTAGAVEKVGGAKKGKAIIILNPAEPPLIMRDTVHCLLESEPDQAKITESIHAMIKEVQKYVPGYKLVNGPVFDGLRVSVYLEVEGLGDYLPKYAGNLDIMTAAAARTAEMFAEEILAGQLTLQPVHA,11.2,1.0492180226701815,s^(-1),wildtype,SABIO, +train_WT_idx001485,train,kcat,esmc,5,WT,1485,1.1.1.213,Homo sapiens,nadp+,N[C@@H](CC=O)C(=O)O,MKNVGFIGWRGMVGSVLMDRMSQENDFENLNPVFFTTSQAGQKAPVFGGKDAGDLKSAFDIEELKKLDIIVTCQGGDYTNEVYPKLKATGWDGYWVDAASALRMKDDAIIVLDPVNQHVISEGLKKGIKTFVGGNCTVSLMLMAIGGLFEKDLVEWISVATYQAASGAGAKNMRELLSQMGLLEQAVSSELKDPASSILDIERKVTAKMRADNFPTDNFGAALGGSLIPWIDKLLPETGQTKEEWKGYAETNKILGLSDNPIPVDGLCVRIGALRCHSQAFTIKLKKDLPLEEIEQIIASHNEWVKVIPNDKEITLRELTPAKVTGTLSVPVGRLRKLAMGPEYLAAFTVGDQLLWGAAEPVRRILKQLVA,330.0,2.5185139398778875,s^(-1),wildtype,SABIO, +train_WT_idx001486,train,kcat,esmc,5,WT,1486,1.1.1.213,Homo sapiens,nadp+,O=P([O-])([O-])[O-],MKNVGFIGWRGMVGSVLMDRMSQENDFENLNPVFFTTSQAGQKAPVFGGKDAGDLKSAFDIEELKKLDIIVTCQGGDYTNEVYPKLKATGWDGYWVDAASALRMKDDAIIVLDPVNQHVISEGLKKGIKTFVGGNCTVSLMLMAIGGLFEKDLVEWISVATYQAASGAGAKNMRELLSQMGLLEQAVSSELKDPASSILDIERKVTAKMRADNFPTDNFGAALGGSLIPWIDKLLPETGQTKEEWKGYAETNKILGLSDNPIPVDGLCVRIGALRCHSQAFTIKLKKDLPLEEIEQIIASHNEWVKVIPNDKEITLRELTPAKVTGTLSVPVGRLRKLAMGPEYLAAFTVGDQLLWGAAEPVRRILKQLVA,330.0,2.5185139398778875,s^(-1),wildtype,SABIO, +train_WT_idx001487,train,kcat,esmc,5,WT,1487,1.1.1.213,Homo sapiens,nadp+,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MKNVGFIGWRGMVGSVLMDRMSQENDFENLNPVFFTTSQAGQKAPVFGGKDAGDLKSAFDIEELKKLDIIVTCQGGDYTNEVYPKLKATGWDGYWVDAASALRMKDDAIIVLDPVNQHVISEGLKKGIKTFVGGNCTVSLMLMAIGGLFEKDLVEWISVATYQAASGAGAKNMRELLSQMGLLEQAVSSELKDPASSILDIERKVTAKMRADNFPTDNFGAALGGSLIPWIDKLLPETGQTKEEWKGYAETNKILGLSDNPIPVDGLCVRIGALRCHSQAFTIKLKKDLPLEEIEQIIASHNEWVKVIPNDKEITLRELTPAKVTGTLSVPVGRLRKLAMGPEYLAAFTVGDQLLWGAAEPVRRILKQLVA,330.0,2.5185139398778875,s^(-1),wildtype,SABIO, +train_WT_idx001488,train,kcat,esmc,5,WT,1488,1.1.1.213,Homo sapiens,nadp+,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MKRVGLIGWRGMVGSVLMQRMLEERDFDLIEPVFFTTSNVGGQGPEVGKDIAPLKDAYSIDELKTLDVILTCQGGDYTSEVFPKLREAGWQGYWIDAASSLRMEDDAVIVLDPVNRKVIDQALDAGTRNYIGGNCTVSLMLMALGGLFDAGLVEWMSAMTYQAASGAGAQNMRELLKQMGAAHASVADDLANPASAILDIDRKVAETLRSEAFPTEHFGAPLGGSLIPWIDKELPNGQSREEWKAQAETNKILARFKNPIPVDGICVRVGAMRCHSQALTIKLNKDVPLTDIEGLISQHNPWVKLVPNHREVSVRELTPAAVTGTLSVPVGRLRKLNMGSQYLGAFTVGDQLLWGAAEPLRRMLRILLER,160.0,2.204119982655925,s^(-1),wildtype,SABIO, +train_WT_idx001489,train,kcat,esmc,5,WT,1489,1.1.1.213,Homo sapiens,nadp+,O=P([O-])([O-])[O-],MKRVGLIGWRGMVGSVLMQRMLEERDFDLIEPVFFTTSNVGGQGPEVGKDIAPLKDAYSIDELKTLDVILTCQGGDYTSEVFPKLREAGWQGYWIDAASSLRMEDDAVIVLDPVNRKVIDQALDAGTRNYIGGNCTVSLMLMALGGLFDAGLVEWMSAMTYQAASGAGAQNMRELLKQMGAAHASVADDLANPASAILDIDRKVAETLRSEAFPTEHFGAPLGGSLIPWIDKELPNGQSREEWKAQAETNKILARFKNPIPVDGICVRVGAMRCHSQALTIKLNKDVPLTDIEGLISQHNPWVKLVPNHREVSVRELTPAAVTGTLSVPVGRLRKLNMGSQYLGAFTVGDQLLWGAAEPLRRMLRILLER,160.0,2.204119982655925,s^(-1),wildtype,SABIO, +train_WT_idx001490,train,kcat,esmc,5,WT,1490,1.1.1.213,Homo sapiens,nadp+,O=P([O-])([O-])[O-],MRVGLVGWRGMVGSVLMQRMVEERDFDLIEPVFFSTSQIGVPAPNFGKDAGMLHDAFDIESLKQLDAVITCQGGSYTEKVYPALRQAGWKGYWIDAASTLRMDKEAIITLDPVNLKQILHGIHHGTKTFVGGNCTVSLMLMALGGLYERGLVEWMSAMTYQAASGAGAQNMRELISQMGVINDAVSSELANPASSILDIDKKVAETMRSGSFPTDNFGVPLAGSLIPWIDVKRDNGQSKEEWKAGVEANKILGLQDSPVPIDGTCVRIGAMRCHSQALTIKLKQNIPLDEIEEMIATHNDWVKVIPNERDITARELTPAKVTGTLSVPVGRLRKMAMGDDFLNAFTVGDQLLWGAAEPLRRTLRIILAEK,120.0,2.0791812460476247,s^(-1),wildtype,SABIO, +train_WT_idx001491,train,kcat,esmc,5,WT,1491,1.1.1.213,Homo sapiens,nadp+,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MRVGLVGWRGMVGSVLMQRMVEERDFDLIEPVFFSTSQIGVPAPNFGKDAGMLHDAFDIESLKQLDAVITCQGGSYTEKVYPALRQAGWKGYWIDAASTLRMDKEAIITLDPVNLKQILHGIHHGTKTFVGGNCTVSLMLMALGGLYERGLVEWMSAMTYQAASGAGAQNMRELISQMGVINDAVSSELANPASSILDIDKKVAETMRSGSFPTDNFGVPLAGSLIPWIDVKRDNGQSKEEWKAGVEANKILGLQDSPVPIDGTCVRIGAMRCHSQALTIKLKQNIPLDEIEEMIATHNDWVKVIPNERDITARELTPAKVTGTLSVPVGRLRKMAMGDDFLNAFTVGDQLLWGAAEPLRRTLRIILAEK,120.0,2.0791812460476247,s^(-1),wildtype,SABIO, +train_WT_idx001492,train,kcat,esmc,5,WT,1492,1.1.1.213,Homo sapiens,nadp+,O=P([O-])([O-])[O-],MSQQFNVAIFGATGAVGETMLEVLQEREFPVDELFLLASERSEGKTYRFNGKTVRVQNVEEFDWSQVHIALFSAGGELSAKWAPIAAEAGVVVIDNTSHFRYDYDIPLVVPEVNPEAIAEFRNRNIIANPNCSTIQMLVALKPIYDAVGIERINVTTYQSVSGAGKAGIDELAGQTAKLLNGYPAETNTFSQQIAFNCIPQIDQFMDNGYTKEEMKMVWETQKIFNDPSIMVNPTCVRVPVFYGHAEAVHVETRAPIDAEQVMDMLEQTDGIELFRGADFPTQVRDAGGKDHVLVGRVRNDISHHSGINLWVVADNVRKGAATNAVQIAELLVRDYF,58.0,1.7634279935629373,s^(-1),wildtype,SABIO, +train_WT_idx001494,train,kcat,esmc,5,WT,1494,1.1.1.213,Homo sapiens,nadp+,N[C@@H](CC=O)C(=O)O,MKNVGFIGWRGMVGSVLMQRMVEERDFDAIRPVFFSTSQLGQAAPSFGGTTGTLQDAFDLEALKALDIIVTCQGGDYTNEIYPKLRESGWQGYWIDAASSLRMKDDAIIILDPVNQDVITDGLNNGIRTFVGGNCTVSLMLMSLGGLFANDLVDWVSVATYQAASGGGARHMRELLTQMGHLYGHVADELATPSSAILDIERKVTTLTRSGELPVDNFGVPLAGSLIPWIDKQLDNGQSREEWKGQAETNKILNTSSVIPVDGLCVRVGALRCHSQAFTIKLKKDVSIPTVEELLAAHNPWAKVVPNDREITMRELTPAAVTGTLTTPVGRLRKLNMGPEFLSAFTVGDQLLWGAAEPLRRMLRQLA,610.0,2.785329835010767,s^(-1),wildtype,SABIO, +train_WT_idx001495,train,kcat,esmc,5,WT,1495,1.1.1.213,Homo sapiens,nadp+,N[C@@H](CC=O)C(=O)O,MGLSIGIVGATGQVGQVMRTLLDERDFPASAVRFFASARSQGRKLAFRGQEIEVEDAETADPSGLDIALFSAGSAMSKVQAPRFAAAGVTVIDNSSAWRKDPDVPLVVSEVNFERDAHRRPKGIIANPNCTTMAAMPVLKVLHDEARLVRLVVSSYQAVSGSGLAGVAELAEQARAVIGGAEQLVYDGGALEFPPPNTYVAPIAFNVVPLAGSLVDDGSGETDEDQKLRFESRKILGIPDLLVSGTCVRVPVFTGHSLSINAEFAQPLSPERARELLDGATGVQLVDVPTPLAAAGVDESLVGRIRRDPGVPDGRGLALFVSGDNLRKGAALNTIQIAELLTADL,8.49,0.9289076902439527,s^(-1),wildtype,SABIO, +train_WT_idx001497,train,kcat,esmc,5,WT,1497,1.1.1.213,Homo sapiens,2-nitrobenzaldehyde,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MVVKVGINGFGRIGRLALRRIQEVEGVEVAHINDLTDPAMLAHLLKYDTTQGRFKGTVEVKEDGFDVNGKFVKVTAERNPEDIQWADSGVEIVLEATGFFATKEKAEKHLHPGGAKKVLITAPGGNDVKTVVFNTNHTILDGTETVISAGSCTTNSLAPMADALNKNFGVKGGTMTTVHSYTGDQMTLDGPHRGGDFRRARAAAENIVPASSGAAKAIGLVLPELSGLMKGHAQRVSTPTGSITELVTVLEKHVTVDEINEAMKAAADESFGYNVDEIVSSDIIGMAYGSLFDATLTEVTDLKDGGQLVKTAAWYDNEMSFTAQLIRTLEYFAKIAK,70.0,1.845098040014257,s^(-1),wildtype,SABIO, +train_WT_idx001498,train,kcat,esmc,5,WT,1498,1.1.1.213,Homo sapiens,menadione,O=C[C@H](O)COP(=O)(O)O,MSIKVGINGFGRIGRLVARVVLERKDFELVAINDPFMDPKYMVYLLKYDTVHRQFEGTVEAGENAIIVNGHKIVVKAERDPAQIGWGALGVDYVVESTGVFTTIPKAEAHIKGGAKKVIISAPSADAPMFVVGVNTEAYKPEMNIISNASCTTNCLAPLAKVINNEFGIVEGLMTTIHATTATQKTVDGPSGKDWRAGRCACANIIPASTGAAKAVGKVIPSLNGKLTGMSFRVGTPDVSCVDLTCRLEKEVTVESIKAAIKKASEGEMKGILGYTEDLVVSSDFVHDNRSSIFDAAATILLNPHFVKLVSWYDNEWGYSNRLVDLIQIISKVH,70.0,1.845098040014257,s^(-1),wildtype,SABIO, +train_WT_idx001499,train,kcat,esmc,5,WT,1499,1.1.1.213,Homo sapiens,nadph,O=C[C@H](O)COP(=O)(O)O,MTVRVAINGFGRIGRNVVRALYESGRRAEITVVAINELADAAGMAHLLKYDTSHGRFAWEVRQERDQLFVGDDAIRVLHERSLQSLPWRELGVDVVLDCTGVYGSREHGEAHIAAGAKKVLFSHPGSNDLDATVVYGVNQDQLRAEHRIVSNASCTTNCIIPVIKLLDDAYGIESGTVTTIHSAMHDQQVIDAYHPDLRRTRAASQSIIPVDTKLAAGITRFFPQFNDRFEAIAVRVPTINVTAIDLSVTVKKPVKANEVNLLLQKAAQGAFHGIVDYTELPLVSVDFNHDPHSAIVDGTQTRVSGAHLIKTLVWCDNEWGFANRMLDTTLAMATVAFR,0.12,-0.9208187539523752,s^(-1),wildtype,SABIO, +train_WT_idx001500,train,kcat,esmc,5,WT,1500,1.1.1.213,Homo sapiens,nadph,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MTVRVAINGFGRIGRNVVRALYESGRRAEITVVAINELADAAGMAHLLKYDTSHGRFAWEVRQERDQLFVGDDAIRVLHERSLQSLPWRELGVDVVLDCTGVYGSREHGEAHIAAGAKKVLFSHPGSNDLDATVVYGVNQDQLRAEHRIVSNASCTTNCIIPVIKLLDDAYGIESGTVTTIHSAMHDQQVIDAYHPDLRRTRAASQSIIPVDTKLAAGITRFFPQFNDRFEAIAVRVPTINVTAIDLSVTVKKPVKANEVNLLLQKAAQGAFHGIVDYTELPLVSVDFNHDPHSAIVDGTQTRVSGAHLIKTLVWCDNEWGFANRMLDTTLAMATVAFR,10.06,1.0025979807199086,s^(-1),wildtype,SABIO, +train_WT_idx001501,train,kcat,esmc,5,WT,1501,1.1.1.213,Homo sapiens,nadph,O=C(OP(=O)(O)O)[C@H](O)COP(=O)(O)O,MAVKVGINGFGRIGRNVFRAALKNPDIEVVAVNDLTDANTLAHLLKYDSVHGRLDAEVSVNGNNLVVNGKEIIVKAERDPENLAWGEIGVDIVVESTGRFTKREDAAKHLEAGAKKVIISAPAKNEDITIVMGVNQDKYDPKAHHVISNASCTTNCLAPFAKVLHEQFGIVRGMMTTVHSYTNDQRILDLPHKDLRRARAAAESIIPTTTGAAKAVALVLPELKGKLNGMAMRVPTPNVSVVDLVAELEKEVTVEEVNAALKAAAEGELKGILAYSEEPLVSRDYNGSTVSSTIDALSTMVIDGKMVKVVSWYDNETGYSHRVVDLAAYIASKGL,65.0,1.8129133566428557,s^(-1),wildtype,SABIO, +train_WT_idx001502,train,kcat,esmc,5,WT,1502,1.1.1.213,Homo sapiens,nadph,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MAVKVGINGFGRIGRNVFRAALKNPDIEVVAVNDLTDANTLAHLLKYDSVHGRLDAEVSVNGNNLVVNGKEIIVKAERDPENLAWGEIGVDIVVESTGRFTKREDAAKHLEAGAKKVIISAPAKNEDITIVMGVNQDKYDPKAHHVISNASCTTNCLAPFAKVLHEQFGIVRGMMTTVHSYTNDQRILDLPHKDLRRARAAAESIIPTTTGAAKAVALVLPELKGKLNGMAMRVPTPNVSVVDLVAELEKEVTVEEVNAALKAAAEGELKGILAYSEEPLVSRDYNGSTVSSTIDALSTMVIDGKMVKVVSWYDNETGYSHRVVDLAAYIASKGL,65.0,1.8129133566428557,s^(-1),wildtype,SABIO, +train_WT_idx001503,train,kcat,esmc,5,WT,1503,1.1.1.213,Homo sapiens,"5beta-pregnane-3,20-dione",[H+],MVRVAINGFGRIGRLVMRIALSRPNVEVVALNDPFITNDYAAYMFKYDSTHGRYAGEVSHDDKHIIVDGKKIATYQERDPANLPWGSSNVDIAIDSTGVFKELDTAQKHIDAGAKKVVITAPSSTAPMFVMGVNEEKYTSDLKIVSNASCTTNCLAPLAKVINDAFGIEEGLMTTVHSLTATQKTVDGPSHKDWRGGRTASGNIIPSSTGAAKAVGKVLPELQGKLTGMAFRVPTVDVSVVDLTVKLNKETTYDEIKKVVKAAAEGKLKGVLGYTEDAVVSSDFLGDSHSSIFDASAGIQLSPKFVKLVSWYDNEYGYSTRVVDLVEHVAKA,10.2111,1.0090725293736436,s^(-1),wildtype,SABIO, +train_WT_idx001504,train,kcat,esmc,5,WT,1504,1.1.1.213,Homo sapiens,nadp+,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MIRIAINGFGRIGRLVLRLALQRKDIEVVAVNDPFISNDYAAYMVKYDSTHGRYKGTVSHDDKHIIIDGVKIATYQERDPANLPWGSLKIDVAVDSTGVFKELDTAQKHIDAGAKKVVITAPSSSAPMFVVGVNHTKYTPDKKIVSNASCTTNCLAPLAKVINDAFGIEEGLMTTVHSMTATQKTVDGPSHKDWRGGRTASGNIIPSSTGAAKAVGKVLPELQGKLTGMAFRVPTVDVSVVDLTVKLEKEATYDQIKKAVKAAAEGPMKGVLGYTEDAVVSSDFLGDTHASIFDASAGIQLSPKFVKLISWYDNEYGYSARVVDLIEYVAKA,19.1201,1.2814901593487957,s^(-1),wildtype,SABIO, +train_WT_idx001505,train,kcat,esmc,5,WT,1505,1.1.1.213,Homo sapiens,acenaphthen-1-ol,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MVRVAINGFGRIGRLVMRIALSRPNVEVVALNDPFITNDYAAYMFKYDSTHGRYAGEVSHDDKHIIVDGKKIATYQERDPANLPWGSSNVDIAIDSTGVFKELDTAQKHIDAGAKKVVITAPSSTAPMFVMGVNEEKYTSDLKIVSNASCTTNCLAPLAKVINDAFGIEEGLMTTVHSLTATQKTVDGPSHKDWRGGRTASGNIIPSSTGAAKAVGKVLPELQGKLTGMAFRVPTVDVSVVDLTVKLNKETTYDEIKKVVKAAAEGKLKGVLGYTEDAVVSSDFLGDSHSSIFDASAGIQLSPKFVKLVSWYDNEYGYSTRVVDLVEHVAKA,18.180845,1.2596140642714795,s^(-1),wildtype,SABIO, +train_WT_idx001506,train,kcat,esmc,5,WT,1506,1.1.1.213,Homo sapiens,acenaphthen-1-ol,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MAPKVGINGFGRIGRIVFRNAIEAGTVDVVAVNDPFIETHYAAYMLKYDSQHGQFKGTIETYDEGLIVNGKKIRFHTERDPANIPWGQDGAEYIVESTGVFTTQEKASAHLKGGAKKVVISAPSADAPMFVMGVNNETYKKDIQVLSNASCTTNCLAPLAKVINDNFGIIEGLMTTVHSYTATQKVVDGPSAKDWRGGRTAATNIIPSSTGAAKAVGKVIPSLNGKLTGMAMRVPTSNVSVVDLTVRTEKAVTYDQIKDAVKKASENELKGILGYTEDDIVSTDLNGDTRSSIFDAKAGIALNSNFIKLVSWYDNEWGYSRRVVDLITYISKVDAQ,78.33333,1.8939465890714573,s^(-1),wildtype,SABIO, +train_WT_idx001509,train,kcat,esmc,5,WT,1509,1.1.1.213,Rattus norvegicus,benzene dihydrodiol,O=C(OP(=O)(O)O)[C@H](O)COP(=O)(O)O,MIRIAINGFGRIGRLVLRLALQRKDIEVVAVNDPFISNDYAAYMVKYDSTHGRYKGTVSHDDKHIIIDGVKIATYQERDPANLPWGSLKIDVAVDSTGVFKELDTAQKHIDAGAKKVVITAPSSSAPMFVVGVNHTKYTPDKKIVSNASCTTNCLAPLAKVINDAFGIEEGLMTTVHSMTATQKTVDGPSHKDWRGGRTASGNIIPSSTGAAKAVGKVLPELQGKLTGMAFRVPTVDVSVVDLTVKLEKEATYDQIKKAVKAAAEGPMKGVLGYTEDAVVSSDFLGDTHASIFDASAGIQLSPKFVKLISWYDNEYGYSARVVDLIEYVAKA,19.12,1.2814878879400813,s^(-1),wildtype,SABIO, +train_WT_idx001510,train,kcat,esmc,5,WT,1510,1.1.1.213,Rattus norvegicus,nadh,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MGKIKIGINGFGRIGRLVARVALQSEDVELVAVNDPFITTDYMTYMFKYDTVHGQWKHSDIKIKDSKTLLLGEKPVTVFGIRNPDEIPWAEAGAEYVVESTGVFTDKEKAAAHLKGGAKKVVISAPSKDAPMFVCGVNEDKYTSDIDIVSNASCTTNCLAPLAKVIHDNFGIIEGLMTTVHAITATQKTVDGPSSKDWRGGRAASFNIIPSSTGAAKAVGKVLPDLNGKLTGMSFRVPTVDVSVVDLTVRIEKAASYDAIKSAIKSASEGKLKGIIGYVEEDLVSTDFVGDSRSSIFDAKAGIALNDNFVKLVAWYDNEWGYSNRVIDLIRHMAKTQ,122.12,2.086786795626624,s^(-1),wildtype,SABIO, +train_WT_idx001511,train,kcat,esmc,5,WT,1511,1.1.1.213,Rattus norvegicus,nadh,O=C[C@H](O)COP(=O)(O)O,MGKIKIGINGFGRIGRLVARVALQSEDVELVAVNDPFITTDYMTYMFKYDTVHGQWKHSDIKIKDSKTLLLGEKPVTVFGIRNPDEIPWAEAGAEYVVESTGVFTDKEKAAAHLKGGAKKVVISAPSKDAPMFVCGVNEDKYTSDIDIVSNASCTTNCLAPLAKVIHDNFGIIEGLMTTVHAITATQKTVDGPSSKDWRGGRAASFNIIPSSTGAAKAVGKVLPDLNGKLTGMSFRVPTVDVSVVDLTVRIEKAASYDAIKSAIKSASEGKLKGIIGYVEEDLVSTDFVGDSRSSIFDAKAGIALNDNFVKLVAWYDNEWGYSNRVIDLIRHMAKTQ,122.22,2.0871422793838077,s^(-1),wildtype,SABIO, +train_WT_idx001512,train,kcat,esmc,5,WT,1512,1.1.1.213,Rattus norvegicus,nadh,O=C(OP(=O)(O)O)[C@H](O)COP(=O)(O)O,MGKIKIGINGFGRIGRLVARVALQSEDVELVAVNDPFITTDYMTYMFKYDTVHGQWKHSDIKIKDSKTLLLGEKPVTVFGIRNPDEIPWAEAGAEYVVESTGVFTDKEKAAAHLKGGAKKVVISAPSKDAPMFVCGVNEDKYTSDIDIVSNASCTTNCLAPLAKVIHDNFGIIEGLMTTVHAITATQKTVDGPSSKDWRGGRAASFNIIPSSTGAAKAVGKVLPDLNGKLTGMSFRVPTVDVSVVDLTVRIEKAASYDAIKSAIKSASEGKLKGIIGYVEEDLVSTDFVGDSRSSIFDAKAGIALNDNFVKLVAWYDNEWGYSNRVIDLIRHMAKTQ,73.56,1.86664172056604,s^(-1),wildtype,SABIO, +train_WT_idx001513,train,kcat,esmc,5,WT,1513,1.1.1.213,Rattus norvegicus,4-nitroacetophenone,O=P([O-])([O-])[O-],MTIKVGINGFGRIGRIVFRAAQKRSDIEIVAINDLLDADYMAYMLKYDSTHGRFDGTVEVKDGHLIVNGKKIRVTAERDPANLKWDEVGVDVVAEATGLFLTDETARKHITAGAKKVVMTGPSKDNTPMFVKGANFDKYAGQDIVSNASCTTNCLAPLAKVINDNFGIIEGLMTTVHATTATQKTVDGPSHKDWRGGRGASQNIIPSSTGAAKAVGKVLPELNGKLTGMAFRVPTPNVSVVDLTVRLEKAATYEQIKAAVKAAAEGEMKGVLGYTEDDVVSTDFNGEVCTSVFDAKAGIALNDNFVKLVSWYDNETGYSNKVLDLIAHISK,268.0,2.428134794028789,s^(-1),wildtype,SABIO, +train_WT_idx001515,train,kcat,esmc,5,WT,1515,1.1.1.213,Homo sapiens,nadp+,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MASHAALAPSRIPASTRLASKASQQYSFLTQCSFKRLDVADFSGLRSSNSVTFTREASFHDVIAAQLTTKPTGAAPVRGETVAKLKVAINGFGRIGRNFLRCWHGRKDSPLDVVVVNDSGGVKSATHLLKYDSILGTFKADVKIIDNETFSIDGKPIKVVSNRDPLKLPWAELGIDIVIEGTGVFVDGPGAGKHIQAGAKKVIITAPAKGSDIPTYVVGVNEKDYGHDVANIISNASCTTNCLAPFVKVLDEELGIVKGTMTTTHSYTGDQRLLDASHRDLRRARAAALNIVPTSTGAAKAVSLVLPQLKGKLNGIALRVPTPNVSVVDLVVNIEKVGVTAEDVNNAFRKAAAGPLKGVLDVCDIPLVSVDFRCSDFSSTIDSSLTMVMGGDMVKVVAWYDNEWGYSQRVVDLADLVANKWPGLEGSVASGDPLEDFCKDNPADEECKLYE,27.0,1.4313637641589874,s^(-1),wildtype,SABIO, +train_WT_idx001516,train,kcat,esmc,5,WT,1516,1.1.1.213,Rattus norvegicus,nadp+,NCCCC=O,MQHKLLINGELVSGEGEKQPVYNPATGDVLLEIAEASAEQVDAAVRAADAAFAEWGQTTPKVRAECLLKLADVIEENGQVFAELESRNCGKPLHSAFNDEIPAIVDVFRFFAGAARCLNGLAAGEYLEGHTSMIRRDPLGVVASIAPWNYPLMMAAWKLAPALAAGNCVVLKPSEITPLTALKLAELAKDIFPAGVINILFGRGKTVGDPLTGHPKVRMVSLTGSIATGEHIISHTASSIKRTHMELGGKAPVIVFDDADIEAVVEGVRTFGYYNAGQDCTAACRIYAQKGIYDTLVEKLGAAVATLKSGAPDDESTELGPLSSLAHLERVGKAVEEAKATGHIKVITGGEKRKGNGYYYAPTLLAGALQDDAIVQKEVFGPVVSVTPFDNEEQVVNWANDSQYGLASSVWTKDVGRAHRVSARLQYGCTWVNTHFMLVSEMPHGGQKLSGYGKDMSLYGLEDYTVVRHVMVKH,7.6916665,0.8860204455677891,s^(-1),wildtype,SABIO, +train_WT_idx001518,train,kcat,esmc,5,WT,1518,1.1.1.213,Homo sapiens,"androst-4-ene-3,17-dione",N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MFIDGKWINREDMDVINPYSLEVIKKIPALSREEAKEAIDTAEKYKEVMKNLPITKRYNILMNIAKQIKEKKEELAKILAIDAGKPIKQARVEVERSIGTFKLAAFYVKEHRDEVIPSDDRLIFTRREPVGIVGAITPFNFPLNLSAHKIAPAIATGNVIVHHPSSKAPLVCIELAKIIENALKKYNVPLGVYNLLTGAGEVVGDEIVVNEKVNMISFTGSSKVGELITKKAGFKKIALELGGVNPNIVLKDADLNKAVNALIKGSFIYAGQVCISVGMILVDESIADKFIEMFVNKAKVLNVGNPLDEKTDVGPLISVEHAEWVEKVVEKAIDEGGKLLLGGKRDKALFYPTILEVDRDNILCKTETFAPVIPIIRTNEEEMIDIANSTEYGLHSAIFTNDINKSLKFAENLEFGGVVINDSSLFRQDNMPFGGVKKSGLGREGVKYAMEEMSNIKTIIISK,2.0,0.3010299956639812,s^(-1),wildtype,SABIO, +train_WT_idx001519,train,kcat,esmc,5,WT,1519,1.1.1.213,Homo sapiens,nadph,CCC=O,MFIDGKWINREDMDVINPYSLEVIKKIPALSREEAKEAIDTAEKYKEVMKNLPITKRYNILMNIAKQIKEKKEELAKILAIDAGKPIKQARVEVERSIGTFKLAAFYVKEHRDEVIPSDDRLIFTRREPVGIVGAITPFNFPLNLSAHKIAPAIATGNVIVHHPSSKAPLVCIELAKIIENALKKYNVPLGVYNLLTGAGEVVGDEIVVNEKVNMISFTGSSKVGELITKKAGFKKIALELGGVNPNIVLKDADLNKAVNALIKGSFIYAGQVCISVGMILVDESIADKFIEMFVNKAKVLNVGNPLDEKTDVGPLISVEHAEWVEKVVEKAIDEGGKLLLGGKRDKALFYPTILEVDRDNILCKTETFAPVIPIIRTNEEEMIDIANSTEYGLHSAIFTNDINKSLKFAENLEFGGVVINDSSLFRQDNMPFGGVKKSGLGREGVKYAMEEMSNIKTIIISK,3.0,0.47712125471966244,s^(-1),wildtype,SABIO, +train_WT_idx001520,train,kcat,esmc,5,WT,1520,1.1.1.215,Escherichia coli,2-dehydro-d-gluconate,CC(C)C(=O)C(=O)O,MAVVAAAAGWLLRLRAAGAEGHWRRLPGAGLARGFLHPAATVEDAAQRRQVAHFTFQPDPEPREYGQTQKMNLFQSVTSALDNSLAKDPTAVIFGEDVAFGGVFRCTVGLRDKYGKDRVFNTPLCEQGIVGFGIGIAVTGATAIAEIQFADYIFPAFDQIVNEAAKYRYRSGDLFNCGSLTIRSPWGCVGHGALYHSQSPEAFFAHCPGIKVVIPRSPFQAKGLLLSCIEDKNPCIFFEPKILYRAAAEEVPIEPYNIPLSQAEVIQEGSDVTLVAWGTQVHVIREVASMAKEKLGVSCEVIDLRTIIPWDVDTICKSVIKTGRLLISHEAPLTGGFASEISSTVQEECFLNLEAPISRVCGYDTPFPHIFEPFYIPDKWKCYDALRKMINY,3.133333,0.49600655267849314,s^(-1),wildtype,SABIO, +train_WT_idx001521,train,kcat,esmc,5,WT,1521,1.1.1.22,Streptococcus pyogenes,udpglucose,CC(C)C(=O)C(=O)O,MAVAIAAARVWRLNRGLSQAALLLLRQPGARGLARSHPPRQQQQFSSLDDKPQFPGASAEFIDKLEFIQPNVISGIPIYRVMDRQGQIINPSEDPHLPKEKVLKLYKSMTLLNTMDRILYESQRQGRISFYMTNYGEEGTHVGSAAALDNTDLVFGQYREAGVLMYRDYPLELFMAQCYGNISDLGKGRQMPVHYGCKERHFVTISSPLATQIPQAVGAAYAAKRANANRVVICYFGEGAASEGDAHAGFNFAATLECPIIFFCRNNGYAISTPTSEQYRGDGIAARGPGYGIMSIRVDGNDVFAVYNATKEARRRAVAENQPFLIEAMTYRIGHHSTSDDSSAYRSVDEVNYWDKQDHPISRLRHYLLSQGWWDEEQEKAWRKQSRRKVMEAFEQAERKPKPNPNLLFSDVYQEMPAQLRKQQESLARHLQTYGEHYPLDHFDK,3.15,0.4983105537896005,s^(-1),wildtype,SABIO, +train_WT_idx001522,train,kcat,esmc,5,WT,1522,1.1.1.22,Streptococcus pyogenes,udpglucose,O=CCCC(=O)O,MSENNGKQFINGQRVAANAPTIESINATDYQPTGYLFSQATLDEVDQAAQAAYQAFLKYQHTTQQQRADFLDEIAIQIENLGSKLQEVAAQETGLPLVRLQGETGRVTGQLRLFAELLRRGDFYGARIDTALPERKPLPRVDLRQYKIGVGPVAVFGASNFPLAFSTAGGDTVAALAAGCSVVFKAHSGHMATAELVAQAIEKAILNSGIPSGTFNMIFGSRVGANLVEHPLIQAAGFTGSLEGGMALFNLAQNRPQPIPFFAEMSSVNPVIVMPEALNARGEKVAQDTVASFNMGCGQFCTKPGLIIGIKSPAFDQFVTALIDTTRTAVPQIMLNQGTLKSYQQGIDALLNEQGFKCIASGQAPELISQAQPHLFQADQSVLLSGNPKLQHEVFGPMSIVIAVDDEATLLNGLEKLAGQLTATIIADESDLPQAKELLNLLTRKAGRVLFNGFPTGVEVSDAMVHGGPFPATSDSRGTSVGTGAIERFLRPVCYQNTSQVLLPDVLKDGNPLHITRLVNGVLTQN,0.055,-1.2596373105057561,s^(-1),wildtype,SABIO, +train_WT_idx001523,train,kcat,esmc,5,WT,1523,1.1.1.22,Homo sapiens,nad+,CCC=O,MSENNGKQFINGQRVAANAPTIESINATDYQPTGYLFSQATLDEVDQAAQAAYQAFLKYQHTTQQQRADFLDEIAIQIENLGSKLQEVAAQETGLPLVRLQGETGRVTGQLRLFAELLRRGDFYGARIDTALPERKPLPRVDLRQYKIGVGPVAVFGASNFPLAFSTAGGDTVAALAAGCSVVFKAHSGHMATAELVAQAIEKAILNSGIPSGTFNMIFGSRVGANLVEHPLIQAAGFTGSLEGGMALFNLAQNRPQPIPFFAEMSSVNPVIVMPEALNARGEKVAQDTVASFNMGCGQFCTKPGLIIGIKSPAFDQFVTALIDTTRTAVPQIMLNQGTLKSYQQGIDALLNEQGFKCIASGQAPELISQAQPHLFQADQSVLLSGNPKLQHEVFGPMSIVIAVDDEATLLNGLEKLAGQLTATIIADESDLPQAKELLNLLTRKAGRVLFNGFPTGVEVSDAMVHGGPFPATSDSRGTSVGTGAIERFLRPVCYQNTSQVLLPDVLKDGNPLHITRLVNGVLTQN,2.07,0.3159703454569177,s^(-1),wildtype,SABIO, +train_WT_idx001524,train,kcat,esmc,5,WT,1524,1.1.1.22,Homo sapiens,nad+,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSENNGKQFINGQRVAANAPTIESINATDYQPTGYLFSQATLDEVDQAAQAAYQAFLKYQHTTQQQRADFLDEIAIQIENLGSKLQEVAAQETGLPLVRLQGETGRVTGQLRLFAELLRRGDFYGARIDTALPERKPLPRVDLRQYKIGVGPVAVFGASNFPLAFSTAGGDTVAALAAGCSVVFKAHSGHMATAELVAQAIEKAILNSGIPSGTFNMIFGSRVGANLVEHPLIQAAGFTGSLEGGMALFNLAQNRPQPIPFFAEMSSVNPVIVMPEALNARGEKVAQDTVASFNMGCGQFCTKPGLIIGIKSPAFDQFVTALIDTTRTAVPQIMLNQGTLKSYQQGIDALLNEQGFKCIASGQAPELISQAQPHLFQADQSVLLSGNPKLQHEVFGPMSIVIAVDDEATLLNGLEKLAGQLTATIIADESDLPQAKELLNLLTRKAGRVLFNGFPTGVEVSDAMVHGGPFPATSDSRGTSVGTGAIERFLRPVCYQNTSQVLLPDVLKDGNPLHITRLVNGVLTQN,57.0,1.7558748556724915,s^(-1),wildtype,SABIO, +train_WT_idx001525,train,kcat,esmc,5,WT,1525,1.1.1.22,Homo sapiens,nad+,O=CCCCC=O,MSENNGKQFINGQRVAANAPTIESINATDYQPTGYLFSQATLDEVDQAAQAAYQAFLKYQHTTQQQRADFLDEIAIQIENLGSKLQEVAAQETGLPLVRLQGETGRVTGQLRLFAELLRRGDFYGARIDTALPERKPLPRVDLRQYKIGVGPVAVFGASNFPLAFSTAGGDTVAALAAGCSVVFKAHSGHMATAELVAQAIEKAILNSGIPSGTFNMIFGSRVGANLVEHPLIQAAGFTGSLEGGMALFNLAQNRPQPIPFFAEMSSVNPVIVMPEALNARGEKVAQDTVASFNMGCGQFCTKPGLIIGIKSPAFDQFVTALIDTTRTAVPQIMLNQGTLKSYQQGIDALLNEQGFKCIASGQAPELISQAQPHLFQADQSVLLSGNPKLQHEVFGPMSIVIAVDDEATLLNGLEKLAGQLTATIIADESDLPQAKELLNLLTRKAGRVLFNGFPTGVEVSDAMVHGGPFPATSDSRGTSVGTGAIERFLRPVCYQNTSQVLLPDVLKDGNPLHITRLVNGVLTQN,4.13,0.615950051656401,s^(-1),wildtype,SABIO, +train_WT_idx001526,train,kcat,esmc,5,WT,1526,1.1.1.22,Homo sapiens,nad+,O=CCCC(=O)C(=O)[O-],MSENNGKQFINGQRVAANAPTIESINATDYQPTGYLFSQATLDEVDQAAQAAYQAFLKYQHTTQQQRADFLDEIAIQIENLGSKLQEVAAQETGLPLVRLQGETGRVTGQLRLFAELLRRGDFYGARIDTALPERKPLPRVDLRQYKIGVGPVAVFGASNFPLAFSTAGGDTVAALAAGCSVVFKAHSGHMATAELVAQAIEKAILNSGIPSGTFNMIFGSRVGANLVEHPLIQAAGFTGSLEGGMALFNLAQNRPQPIPFFAEMSSVNPVIVMPEALNARGEKVAQDTVASFNMGCGQFCTKPGLIIGIKSPAFDQFVTALIDTTRTAVPQIMLNQGTLKSYQQGIDALLNEQGFKCIASGQAPELISQAQPHLFQADQSVLLSGNPKLQHEVFGPMSIVIAVDDEATLLNGLEKLAGQLTATIIADESDLPQAKELLNLLTRKAGRVLFNGFPTGVEVSDAMVHGGPFPATSDSRGTSVGTGAIERFLRPVCYQNTSQVLLPDVLKDGNPLHITRLVNGVLTQN,55.0,1.7403626894942439,s^(-1),wildtype,BRENDA, +train_WT_idx001527,train,kcat,esmc,5,WT,1527,1.1.1.22,Homo sapiens,nad+,O=CCCC(=O)C(=O)[O-],MQLTGEMLIGAEAVAGSAGTLRAFDPSKGEPIDAPVFGVAAQADVERACELARDAFDAYRAQPLAARAAFLEAIADEIVALGDALIERAHAETGLPVARLQGERGRTVGQLRLFARVVRDGRFLAASIDPAQPARTPLPRSDLRLQKVGLGPVVVFGASNFPLAFSVAGGDTASALAAGCPVIVKAHEAHLGTSELVGRAIRAAVAKTGMPAGVFSLLVGPGRVIGGALVSHPAVQAVGFTGSRQGGMALVQIANARPQPIPVYAEMSSINPVVLFPAALAARGDAIATGFVDSLTLGVGQFCTNPGLVLAIDGPDLDRFETVAAQALAKKPAGVMLTQGIADAYRNGRGKLAELPGVREIGAGEAAQTDCQAGGALYEVGAQAFLAEPAFSHEVFGPASLIVRCRDLDEVARVLEALEGQLTATLQMDADDKPLARRLLPVLERKAGRLLVNGYPTGVEVCDAMVHGGPFPATSNPAVTSVGATAIERFLRPVCYQDFPDDLLPEGLQESNPLAIPRLRDGKAE,53.9,1.7315887651867388,s^(-1),wildtype,BRENDA, +train_WT_idx001528,train,kcat,esmc,5,WT,1528,1.1.1.22,Homo sapiens,nad+,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MQLTGEMLIGAEAVAGSAGTLRAFDPSKGEPIDAPVFGVAAQADVERACELARDAFDAYRAQPLAARAAFLEAIADEIVALGDALIERAHAETGLPVARLQGERGRTVGQLRLFARVVRDGRFLAASIDPAQPARTPLPRSDLRLQKVGLGPVVVFGASNFPLAFSVAGGDTASALAAGCPVIVKAHEAHLGTSELVGRAIRAAVAKTGMPAGVFSLLVGPGRVIGGALVSHPAVQAVGFTGSRQGGMALVQIANARPQPIPVYAEMSSINPVVLFPAALAARGDAIATGFVDSLTLGVGQFCTNPGLVLAIDGPDLDRFETVAAQALAKKPAGVMLTQGIADAYRNGRGKLAELPGVREIGAGEAAQTDCQAGGALYEVGAQAFLAEPAFSHEVFGPASLIVRCRDLDEVARVLEALEGQLTATLQMDADDKPLARRLLPVLERKAGRLLVNGYPTGVEVCDAMVHGGPFPATSNPAVTSVGATAIERFLRPVCYQDFPDDLLPEGLQESNPLAIPRLRDGKAE,12.8,1.1072099696478683,s^(-1),wildtype,BRENDA, +train_WT_idx001529,train,kcat,esmc,5,WT,1529,1.1.1.22,Homo sapiens,udpglucose,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MANVTYTDTQLLIDGEWVDAASGKTIDVVNPATGKPIGRVAHAGIADLDRALAAAQSGFEAWRKVPAHERAATMRKAAALVRERADAIAQLMTQEQGKPLTEARVEVLSAADIIEWFADEGRRVYGRIVPPRNLGAQQTVVKEPVGPVAAFTPWNFPVNQVVRKLSAALATGCSFLVKAPEETPASPAALLRAFVDAGVPAGVIGLVYGDPAEISSYLIPHPVIRKVTFTGSTPVGKQLASLAGLHMKRATMELGGHAPVIVAEDADVALAVKAAGGAKFRNAGQVCISPTRFLVHNSIRDEFTRALVKHAEGLKVGNGLEEGTTLGALANPRRLTAMASVIDNARKVGASIETGGERIGSEGNFFAPTVIANVPLDADVFNNEPFGPVAAIRGFDKLEEAIAEANRLPFGLAGYAFTRSFANVHLLTQRLEVGMLWINQPATPWPEMPFGGVKDSGYGSEGGPEALEPYLVTKSVTVMAV,16.7,1.2227164711475833,s^(-1),wildtype,SABIO, +train_WT_idx001530,train,kcat,esmc,5,WT,1530,1.1.1.22,Homo sapiens,udpglucose,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MANVTYTDTQLLIDGEWVDAASGKTIDVVNPATGKPIGRVAHAGIADLDRALAAAQSGFEAWRKVPAHERAATMRKAAALVRERADAIAQLMTQEQGKPLTEARVEVLSAADIIEWFADEGRRVYGRIVPPRNLGAQQTVVKEPVGPVAAFTPWNFPVNQVVRKLSAALATGCSFLVKAPEETPASPAALLRAFVDAGVPAGVIGLVYGDPAEISSYLIPHPVIRKVTFTGSTPVGKQLASLAGLHMKRATMELGGHAPVIVAEDADVALAVKAAGGAKFRNAGQVCISPTRFLVHNSIRDEFTRALVKHAEGLKVGNGLEEGTTLGALANPRRLTAMASVIDNARKVGASIETGGERIGSEGNFFAPTVIANVPLDADVFNNEPFGPVAAIRGFDKLEEAIAEANRLPFGLAGYAFTRSFANVHLLTQRLEVGMLWINQPATPWPEMPFGGVKDSGYGSEGGPEALEPYLVTKSVTVMAV,9.86,0.9938769149412112,s^(-1),wildtype,SABIO, +train_WT_idx001531,train,kcat,esmc,5,WT,1531,1.1.1.22,Streptococcus pyogenes,nad+,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MQLTGHLLIGQSAIAGQNGTLHAIAAATGEPLDPAFGGASLHDLDTACALADDAFDTYRDTSLEARAAFLDAIGRHIMALGDELIERCVIETGLPRARIEGERGRTVGQLALFASLVRDGGFLDARIDPARPERKPLPRVDLRLRNIAVGPVAVFGASNFPLAFSVAGGDTASALAAGCPVIVKAHSAHPGTSALVGRAIQQAARECGMPAGVFSLLFDASREIGQALVADPRIKAVGFTGSRRGGVALMHIAAARPEPIPVYAEMSSINPVLLLPAALDARHDAIAPQFVASLTLGAGQFCTNPGLVLAVDGPALRAFEEAAAAAVRAAPAQTMLTPHIHASYEQGVAALRDHAAVELLAQGAEGNRLQARAALLATSAEAFITHPELRDEVFGPASLIVRCPDADTLHRVLKSLEGQLTIAAHLADGDAPLFAALRPLLERKAGRILVNGFGTGVEVGHAMVHGGPFPATSDTRTTSVGARAIERFLRPVSYQDLPDALLPEAIRSGNPLNVPQRIDGVPAPREANHV,52.3,1.7185016888672742,s^(-1),wildtype,SABIO, +train_WT_idx001533,train,kcat,esmc,5,WT,1533,1.1.1.22,Arabidopsis thaliana,udpglucose,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MAEIRKLKNYINGEWVESKTDQYEDVVNPATKEVLCQVPISTKEDIDYAAQTAAEAFKTWSKVAVPRRARILFNFQQLLSQHKEELAHLITIENGKNTKEALGEVGRGIENVEFAAGAPSLMMGDSLASIATDVEAANYRYPIGVVGGIAPFNFPMMVPCWMFPMAIALGNTFILKPSERTPLLTEKLVELFEKAGLPKGVFNVVYGAHDVVNGILEHPEIKAISFVGSKPVGEYVYKKGSENLKRVQSLTGAKNHTIVLNDANLEDTVTNIVGAAFGSAGERCMACAVVTVEEGIADEFMAKLQEKVADIKIGNGLDDGVFLGPVIREDNKKRTLSYIEKGLEEGARLVCDGRENVSDDGYFVGPTIFDNVTTEMTIWKDEIFAPVLSVIRVKNLKEAIEIANKSEFANGACLFTSNSNAIRYFRENIDAGMLGINLGVPAPMAFFPFSGWKSSFFGTLHANGKDSVDFYTRKKVVTARYPAPDFN,4.800000000000001,0.6812412373755873,s^(-1),wildtype,SABIO, +train_WT_idx001534,train,kcat,esmc,5,WT,1534,1.1.1.22,Arabidopsis thaliana,nad+,C=O,MLRAAARFGPRLGRRLLSAAATQAVPAPNQQPEVFCNQIFINNEWHDAVSRKTFPTVNPSTGEVICQVAEGDKEDVDKAVKAARAAFQLGSPWRRMDASHRGRLLNRLADLIERDRTYLAALETLDNGKPYVISYLVDLDMVLKCLRYYAGWADKYHGKTIPIDGDFFSYTRHEPVGVCGQIIPWNFPLLMQAWKLGPALATGNVVVMKVAEQTPLTALYVANLIKEAGFPPGVVNIVPGFGPTAGAAIASHEDVDKVAFTGSTEIGRVIQVAAGSSNLKRVTLELGGKSPNIIMSDADMDWAVEQAHFALFFNQGQCCCAGSRTFVQEDIYDEFVERSVARAKSRVVGNPFDSKTEQGPQVDETQFKKILGYINTGKQEGAKLLCGGGIAADRGYFIQPTVFGDVQDGMTIAKEEIFGPVMQILKFKTIEEVVGRANNSTYGLAAAVFTKDLDKANYLSQALQAGTVWVNCYDVFGAQSPFGGYKMSGSGRELGEYGLQAYTEVKTVTVKVPQKNS,67.5,1.8293037728310249,s^(-1),wildtype,SABIO, +train_WT_idx001535,train,kcat,esmc,5,WT,1535,1.1.1.22,Arabidopsis thaliana,udpglucose,CC=O,MLRAAARFGPRLGRRLLSAAATQAVPAPNQQPEVFCNQIFINNEWHDAVSRKTFPTVNPSTGEVICQVAEGDKEDVDKAVKAARAAFQLGSPWRRMDASHRGRLLNRLADLIERDRTYLAALETLDNGKPYVISYLVDLDMVLKCLRYYAGWADKYHGKTIPIDGDFFSYTRHEPVGVCGQIIPWNFPLLMQAWKLGPALATGNVVVMKVAEQTPLTALYVANLIKEAGFPPGVVNIVPGFGPTAGAAIASHEDVDKVAFTGSTEIGRVIQVAAGSSNLKRVTLELGGKSPNIIMSDADMDWAVEQAHFALFFNQGQCCCAGSRTFVQEDIYDEFVERSVARAKSRVVGNPFDSKTEQGPQVDETQFKKILGYINTGKQEGAKLLCGGGIAADRGYFIQPTVFGDVQDGMTIAKEEIFGPVMQILKFKTIEEVVGRANNSTYGLAAAVFTKDLDKANYLSQALQAGTVWVNCYDVFGAQSPFGGYKMSGSGRELGEYGLQAYTEVKTVTVKVPQKNS,13.333335,1.1249387908951067,s^(-1),wildtype,SABIO, +train_WT_idx001536,train,kcat,esmc,5,WT,1536,1.1.1.23,Salmonella typhimurium,nad+,CCC=O,MLRAAARFGPRLGRRLLSAAATQAVPAPNQQPEVFCNQIFINNEWHDAVSRKTFPTVNPSTGEVICQVAEGDKEDVDKAVKAARAAFQLGSPWRRMDASHRGRLLNRLADLIERDRTYLAALETLDNGKPYVISYLVDLDMVLKCLRYYAGWADKYHGKTIPIDGDFFSYTRHEPVGVCGQIIPWNFPLLMQAWKLGPALATGNVVVMKVAEQTPLTALYVANLIKEAGFPPGVVNIVPGFGPTAGAAIASHEDVDKVAFTGSTEIGRVIQVAAGSSNLKRVTLELGGKSPNIIMSDADMDWAVEQAHFALFFNQGQCCCAGSRTFVQEDIYDEFVERSVARAKSRVVGNPFDSKTEQGPQVDETQFKKILGYINTGKQEGAKLLCGGGIAADRGYFIQPTVFGDVQDGMTIAKEEIFGPVMQILKFKTIEEVVGRANNSTYGLAAAVFTKDLDKANYLSQALQAGTVWVNCYDVFGAQSPFGGYKMSGSGRELGEYGLQAYTEVKTVTVKVPQKNS,11.5416685,1.062268596338242,s^(-1),wildtype,SABIO, +train_WT_idx001537,train,kcat,esmc,5,WT,1537,1.1.1.23,Salmonella typhimurium,nad+,CN(C)c1ccc(/C=C/C=O)cc1,MLRAAARFGPRLGRRLLSAAATQAVPAPNQQPEVFCNQIFINNEWHDAVSRKTFPTVNPSTGEVICQVAEGDKEDVDKAVKAARAAFQLGSPWRRMDASHRGRLLNRLADLIERDRTYLAALETLDNGKPYVISYLVDLDMVLKCLRYYAGWADKYHGKTIPIDGDFFSYTRHEPVGVCGQIIPWNFPLLMQAWKLGPALATGNVVVMKVAEQTPLTALYVANLIKEAGFPPGVVNIVPGFGPTAGAAIASHEDVDKVAFTGSTEIGRVIQVAAGSSNLKRVTLELGGKSPNIIMSDADMDWAVEQAHFALFFNQGQCCCAGSRTFVQEDIYDEFVERSVARAKSRVVGNPFDSKTEQGPQVDETQFKKILGYINTGKQEGAKLLCGGGIAADRGYFIQPTVFGDVQDGMTIAKEEIFGPVMQILKFKTIEEVVGRANNSTYGLAAAVFTKDLDKANYLSQALQAGTVWVNCYDVFGAQSPFGGYKMSGSGRELGEYGLQAYTEVKTVTVKVPQKNS,0.45,-0.3467874862246563,s^(-1),wildtype,SABIO, +train_WT_idx001538,train,kcat,esmc,5,WT,1538,1.1.1.236,Datura stramonium,tropinone,O=CCc1ccccc1,MLRAAARFGPRLGRRLLSAAATQAVPAPNQQPEVFCNQIFINNEWHDAVSRKTFPTVNPSTGEVICQVAEGDKEDVDKAVKAARAAFQLGSPWRRMDASHRGRLLNRLADLIERDRTYLAALETLDNGKPYVISYLVDLDMVLKCLRYYAGWADKYHGKTIPIDGDFFSYTRHEPVGVCGQIIPWNFPLLMQAWKLGPALATGNVVVMKVAEQTPLTALYVANLIKEAGFPPGVVNIVPGFGPTAGAAIASHEDVDKVAFTGSTEIGRVIQVAAGSSNLKRVTLELGGKSPNIIMSDADMDWAVEQAHFALFFNQGQCCCAGSRTFVQEDIYDEFVERSVARAKSRVVGNPFDSKTEQGPQVDETQFKKILGYINTGKQEGAKLLCGGGIAADRGYFIQPTVFGDVQDGMTIAKEEIFGPVMQILKFKTIEEVVGRANNSTYGLAAAVFTKDLDKANYLSQALQAGTVWVNCYDVFGAQSPFGGYKMSGSGRELGEYGLQAYTEVKTVTVKVPQKNS,30.0,1.4771212547196624,s^(-1),wildtype,SABIO, +train_WT_idx001539,train,kcat,esmc,5,WT,1539,1.1.1.236,Datura stramonium,tropinone,CCC=O,MLRAALSTARRGPRLSRLLSAAATSAVPAPNQQPEVFCNQIFINNEWHDAVSKKTFPTVNPSTGEVICQVAEGNKEDVDKAVKAAQAAFQLGSPWRRMDASDRGRLLYRLADLIERDRTYLAALETLDNGKPYVISYLVDLDMVLKCLRYYAGWADKYHGKTIPIDGDFFSYTRHEPVGVCGQIIPWNFPLLMQAWKLGPALATGNVVVMKVAEQTPLTALYVANLIKEAGFPPGVVNIVPGFGPTAGAAIASHEDVDKVAFTGSTEVGHLIQVAAGSSNLKRVTLELGGKSPNIIMSDADMDWAVEQAHFALFFNQGQCCCAGSRTFVQEDVYDEFVERSVARAKSRVVGNPFDSRTEQGPQVDETQFKKILGYIKSGQQEGAKLLCGGGAAADRGYFIQPTVFGDVKDGMTIAKEEIFGPVMQILKFKTIEEVVGRANNSKYGLAAAVFTKDLDKANYLSQALQAGTVWINCYDVFGAQSPFGGYKMSGSGRELGEYGLQAYTEVKTVTVKVPQKNS,1.833333,0.2632413558119412,s^(-1),wildtype,BRENDA, +train_WT_idx001540,train,kcat,esmc,5,WT,1540,1.1.1.239,Mesocricetus auratus,nad+,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MLRAAARFGPRLGRRLLSAAATQAVPAPNQQPEVFCNQIFINNEWHDAVSRKTFPTVNPSTGEVICQVAEGDKEDVDKAVKAARAAFQLGSPWRRMDASHRGRLLNRLADLIERDRTYLAALETLDNGKPYVISYLVDLDMVLKCLRYYAGWADKYHGKTIPIDGDFFSYTRHEPVGVCGQIIPWNFPLLMQAWKLGPALATGNVVVMKVAEQTPLTALYVANLIKEAGFPPGVVNIVPGFGPTAGAAIASHEDVDKVAFTGSTEIGRVIQVAAGSSNLKRVTLELGGKSPNIIMSDADMDWAVEQAHFALFFNQGQCCCAGSRTFVQEDIYDEFVERSVARAKSRVVGNPFDSKTEQGPQVDETQFKKILGYINTGKQEGAKLLCGGGIAADRGYFIQPTVFGDVQDGMTIAKEEIFGPVMQILKFKTIEEVVGRANNSTYGLAAAVFTKDLDKANYLSQALQAGTVWVNCYDVFGAQSPFGGYKMSGSGRELGEYGLQAYTEVKTVTVKVPQKNS,3.291667,0.5174158935580212,s^(-1),wildtype,SABIO, +train_WT_idx001542,train,kcat,esmc,5,WT,1542,1.1.1.239,Mesocricetus auratus,nad+,CC(C)=CCC/C(C)=C/C=O,MLRAAARFGPRLGRRLLSAAATQAVPAPNQQPEVFCNQIFINNEWHDAVSRKTFPTVNPSTGEVICQVAEGDKEDVDKAVKAARAAFQLGSPWRRMDASHRGRLLNRLADLIERDRTYLAALETLDNGKPYVISYLVDLDMVLKCLRYYAGWADKYHGKTIPIDGDFFSYTRHEPVGVCGQIIPWNFPLLMQAWKLGPALATGNVVVMKVAEQTPLTALYVANLIKEAGFPPGVVNIVPGFGPTAGAAIASHEDVDKVAFTGSTEIGRVIQVAAGSSNLKRVTLELGGKSPNIIMSDADMDWAVEQAHFALFFNQGQCCCAGSRTFVQEDIYDEFVERSVARAKSRVVGNPFDSKTEQGPQVDETQFKKILGYINTGKQEGAKLLCGGGIAADRGYFIQPTVFGDVQDGMTIAKEEIFGPVMQILKFKTIEEVVGRANNSTYGLAAAVFTKDLDKANYLSQALQAGTVWVNCYDVFGAQSPFGGYKMSGSGRELGEYGLQAYTEVKTVTVKVPQKNS,0.03166667,-1.4993976037156085,s^(-1),wildtype,BRENDA, +train_WT_idx001545,train,kcat,esmc,5,WT,1545,1.1.1.239,Mesocricetus auratus,nadh,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSSSGTPDLPVLLTDLKIQYTKIFINNEWHDSVSGKKFPVFNPATEEELCQVEEGDKEDVDKAVKAARQAFQIGSPWRTMDASERGRLLYKLADLIERDRLLLATMESMNGGKLYSNAYLNDLAGCIKTLRYCAGWADKIQGRTIPIDGNFFTYTRHEPIGVCGQIIPWNFPLVMLIWKIGPALSCGNTVVVKPAEQTPLTALHVASLIKEAGFPPGVVNIVPGYGPTAGAAISSHMDIDKVAFTGSTEVGKLIKEAAGKSNLKRVTLELGGKSPCIVLADADLDNAVEFAHHGVFYHQGQCCIAASRIFVEESIYDEFVRRSVERAKKYILGNPLTPGVTQGPQIDKEQYDKILDLIESGKKEGAKLECGGGPWGNKGYFVQPTVFSNVTDEMRIAKEEIFGPVQQIMKFKSLDDVIKRANNTFYGLSAGVFTKDIDKAITISSALQAGTVWVNCYGVVSAQCPFGGFKMSGNGRELGEYGFHEYTEVKTVTVKISQKNS,13.16667,1.119475950854754,s^(-1),wildtype,SABIO, +train_WT_idx001546,train,kcat,esmc,5,WT,1546,1.1.1.239,Mesocricetus auratus,nadh,CC=O,MSSSGTPDLPVLLTDLKIQYTKIFINNEWHDSVSGKKFPVFNPATEEELCQVEEGDKEDVDKAVKAARQAFQIGSPWRTMDASERGRLLYKLADLIERDRLLLATMESMNGGKLYSNAYLNDLAGCIKTLRYCAGWADKIQGRTIPIDGNFFTYTRHEPIGVCGQIIPWNFPLVMLIWKIGPALSCGNTVVVKPAEQTPLTALHVASLIKEAGFPPGVVNIVPGYGPTAGAAISSHMDIDKVAFTGSTEVGKLIKEAAGKSNLKRVTLELGGKSPCIVLADADLDNAVEFAHHGVFYHQGQCCIAASRIFVEESIYDEFVRRSVERAKKYILGNPLTPGVTQGPQIDKEQYDKILDLIESGKKEGAKLECGGGPWGNKGYFVQPTVFSNVTDEMRIAKEEIFGPVQQIMKFKSLDDVIKRANNTFYGLSAGVFTKDIDKAITISSALQAGTVWVNCYGVVSAQCPFGGFKMSGNGRELGEYGFHEYTEVKTVTVKISQKNS,4.666667,0.669006811979609,s^(-1),wildtype,BRENDA, +train_WT_idx001548,train,kcat,esmc,5,WT,1548,1.1.1.239,Homo sapiens,"5alpha-androstane-3alpha,17beta-diol",CC=O,MSSPAQPAVPAPLANLKIQHTKIFINNEWHDSVSGKKFPVLNPATEEVICHVEEGDKADVDKAVKAARQAFQIGSPWRTMDASERGRLLNKLADLMERDRLLLATIEAINGGKVFANAYLSDLGGSIKALKYCAGWADKIHGQTIPSDGDIFTFTRREPIGVCGQIIPWNFPLLMFIWKIGPALSCGNTVVVKPAEQTPLTALHMASLIKEAGFPPGVVNIVPGYGPTAGAAISSHMDVDKVAFTGSTQVGKLIKEAAGKSNLKRVTLELGGKSPCIVFADADLDIAVEFAHHGVFYHQGQCCVAASRIFVEESVYDEFVRKSVERAKKYVLGNPLTQGINQGPQIDKEQHDKILDLIESGKKEGAKLECGGGRWGNKGFFVQPTVFSNVTDEMRIAKEEIFGPVQQIMKFKSIDDVIKRANNTTYGLAAGVFTKDLDRAITVSSALQAGVVWVNCYMILSAQCPFGGFKMSGNGRELGEHGLYEYTELKTVAMKISQKNS,0.16,-0.7958800173440752,s^(-1),wildtype,SABIO, +train_WT_idx001549,train,kcat,esmc,5,WT,1549,1.1.1.239,Homo sapiens,"5alpha-androstane-3alpha,17beta-diol",CCC=O,MSSPAQPAVPAPLANLKIQHTKIFINNEWHDSVSGKKFPVLNPATEEVICHVEEGDKADVDKAVKAARQAFQIGSPWRTMDASERGRLLNKLADLMERDRLLLATIEAINGGKVFANAYLSDLGGSIKALKYCAGWADKIHGQTIPSDGDIFTFTRREPIGVCGQIIPWNFPLLMFIWKIGPALSCGNTVVVKPAEQTPLTALHMASLIKEAGFPPGVVNIVPGYGPTAGAAISSHMDVDKVAFTGSTQVGKLIKEAAGKSNLKRVTLELGGKSPCIVFADADLDIAVEFAHHGVFYHQGQCCVAASRIFVEESVYDEFVRKSVERAKKYVLGNPLTQGINQGPQIDKEQHDKILDLIESGKKEGAKLECGGGRWGNKGFFVQPTVFSNVTDEMRIAKEEIFGPVQQIMKFKSIDDVIKRANNTTYGLAAGVFTKDLDRAITVSSALQAGVVWVNCYMILSAQCPFGGFKMSGNGRELGEHGLYEYTELKTVAMKISQKNS,0.14,-0.8538719643217619,s^(-1),wildtype,SABIO, +train_WT_idx001550,train,kcat,esmc,5,WT,1550,1.1.1.239,Homo sapiens,"5alpha-androstane-3alpha,17beta-diol",O=Cc1ccccc1,MSSPAQPAVPAPLANLKIQHTKIFINNEWHDSVSGKKFPVLNPATEEVICHVEEGDKADVDKAVKAARQAFQIGSPWRTMDASERGRLLNKLADLMERDRLLLATIEAINGGKVFANAYLSDLGGSIKALKYCAGWADKIHGQTIPSDGDIFTFTRREPIGVCGQIIPWNFPLLMFIWKIGPALSCGNTVVVKPAEQTPLTALHMASLIKEAGFPPGVVNIVPGYGPTAGAAISSHMDVDKVAFTGSTQVGKLIKEAAGKSNLKRVTLELGGKSPCIVFADADLDIAVEFAHHGVFYHQGQCCVAASRIFVEESVYDEFVRKSVERAKKYVLGNPLTQGINQGPQIDKEQHDKILDLIESGKKEGAKLECGGGRWGNKGFFVQPTVFSNVTDEMRIAKEEIFGPVQQIMKFKSIDDVIKRANNTTYGLAAGVFTKDLDRAITVSSALQAGVVWVNCYMILSAQCPFGGFKMSGNGRELGEHGLYEYTELKTVAMKISQKNS,0.12,-0.9208187539523752,s^(-1),wildtype,SABIO, +train_WT_idx001552,train,kcat,esmc,5,WT,1552,1.1.1.239,Homo sapiens,5alpha-androstane-3alpha-ol-17-one,CCC=O,MSSPAQPAVPAPLANLKIQHTKIFINNEWHNSLNGKKFPVINPATEEVICHVEEGDKADVDKAVKAARQAFQIGSPWRTMDASERGCLLNKLADLMERDRVLLATMESMNAGKIFTHAYLLDTEVSIKALKYFAGWADKIHGQTIPSDGDVFTYTRREPIGVCGQIIPWNGPLILFIWKIGAALSCGNTVIVKPAEQTPLTALYMASLIKEAGFPPGVVNVVPGYGSTAGAAISSHMDIDKVSFTGSTEVGKLIKEAAGKSNLKRVTLELGGKSPCIVFADADLDSAVEFAHQGVFFHQGQICVAASRLFVEESIYDEFVRRSVERAKKYVLGNPLDSGISQGPQIDKEQHAKILDLIESGKKEGAKLECGGGRWGNKGFFVQPTVFSNVTDEMRIAKEEIFGPVQQIMKFKSIDEVIKRANNTPYGLAAGVFTKDLDRAITVSSALQAGTVWVNCYLTLSVQCPFGGFKMSGNGREMGEQGVYEYTELKTVAMKISQKNS,0.85,-0.07058107428570727,s^(-1),wildtype,SABIO, +train_WT_idx001554,train,kcat,esmc,5,WT,1554,1.1.1.25,Escherichia coli,nadp+,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSVITEQNTYLNFINGEWVKSQSGDMVKVENPADVNDIVGYVQNSTAEDVERAVTAANEAKTAWRKLTGAERGQYLYKTADIMEQRLEEIAACATREMGKTLPEAKGETARGIAILRYYAGEGMRKTGDVIPSTDKDALMFTTRVPLGVVGVISPWNFPVAIPIWKMAPALVYGNTVVIKPATETAVTCAKIIACFEEAGLPAGVINLVTGPGSVVGQGLAEHDGVNAVTFTGSNQVGKIIGQAALARGAKYQLEMGGKNPVIVADDADLEAAAEAVITGAFRSTGQKCTATSRVIVQSGIYERFKEKLLQRTKDITIGDSLKEDVWMGPIASKNQLDNCLSYIEKGKQEGASLLIGGEKLENGKYQNGYYVQPAIFDNVTSEMTIAQEEIFGPVIALIKVDSIEEALNIANDVKFGLSASIFTENIGRMLSFIDEIDAGLVRINAESAGVELQAPFGGMKQSSSHSREQGEAAKDFFTAIKTVFVKP,1.35,0.13033376849500614,s^(-1),wildtype,SABIO, +train_WT_idx001555,train,kcat,esmc,5,WT,1555,1.1.1.25,Arabidopsis thaliana,nadp+,CCC=O,MSVITEQNTYLNFINGEWVKSQSGDMVKVENPADVNDIVGYVQNSTAEDVERAVTAANEAKTAWRKLTGAERGQYLYKTADIMEQRLEEIAACATREMGKTLPEAKGETARGIAILRYYAGEGMRKTGDVIPSTDKDALMFTTRVPLGVVGVISPWNFPVAIPIWKMAPALVYGNTVVIKPATETAVTCAKIIACFEEAGLPAGVINLVTGPGSVVGQGLAEHDGVNAVTFTGSNQVGKIIGQAALARGAKYQLEMGGKNPVIVADDADLEAAAEAVITGAFRSTGQKCTATSRVIVQSGIYERFKEKLLQRTKDITIGDSLKEDVWMGPIASKNQLDNCLSYIEKGKQEGASLLIGGEKLENGKYQNGYYVQPAIFDNVTSEMTIAQEEIFGPVIALIKVDSIEEALNIANDVKFGLSASIFTENIGRMLSFIDEIDAGLVRINAESAGVELQAPFGGMKQSSSHSREQGEAAKDFFTAIKTVFVKP,1.29,0.11058971029924898,s^(-1),wildtype,SABIO,1del +train_WT_idx001556,train,kcat,esmc,5,WT,1556,1.1.1.25,Arabidopsis thaliana,nadp+,CCCCCC=O,MSVITEQNTYLNFINGEWVKSQSGDMVKVENPADVNDIVGYVQNSTAEDVERAVTAANEAKTAWRKLTGAERGQYLYKTADIMEQRLEEIAACATREMGKTLPEAKGETARGIAILRYYAGEGMRKTGDVIPSTDKDALMFTTRVPLGVVGVISPWNFPVAIPIWKMAPALVYGNTVVIKPATETAVTCAKIIACFEEAGLPAGVINLVTGPGSVVGQGLAEHDGVNAVTFTGSNQVGKIIGQAALARGAKYQLEMGGKNPVIVADDADLEAAAEAVITGAFRSTGQKCTATSRVIVQSGIYERFKEKLLQRTKDITIGDSLKEDVWMGPIASKNQLDNCLSYIEKGKQEGASLLIGGEKLENGKYQNGYYVQPAIFDNVTSEMTIAQEEIFGPVIALIKVDSIEEALNIANDVKFGLSASIFTENIGRMLSFIDEIDAGLVRINAESAGVELQAPFGGMKQSSSHSREQGEAAKDFFTAIKTVFVKP,1.47,0.1673173347481761,s^(-1),wildtype,SABIO,1del +train_WT_idx001557,train,kcat,esmc,5,WT,1557,1.1.1.25,Arabidopsis thaliana,nadp+,CCCCCCC=O,MSVITEQNTYLNFINGEWVKSQSGDMVKVENPADVNDIVGYVQNSTAEDVERAVTAANEAKTAWRKLTGAERGQYLYKTADIMEQRLEEIAACATREMGKTLPEAKGETARGIAILRYYAGEGMRKTGDVIPSTDKDALMFTTRVPLGVVGVISPWNFPVAIPIWKMAPALVYGNTVVIKPATETAVTCAKIIACFEEAGLPAGVINLVTGPGSVVGQGLAEHDGVNAVTFTGSNQVGKIIGQAALARGAKYQLEMGGKNPVIVADDADLEAAAEAVITGAFRSTGQKCTATSRVIVQSGIYERFKEKLLQRTKDITIGDSLKEDVWMGPIASKNQLDNCLSYIEKGKQEGASLLIGGEKLENGKYQNGYYVQPAIFDNVTSEMTIAQEEIFGPVIALIKVDSIEEALNIANDVKFGLSASIFTENIGRMLSFIDEIDAGLVRINAESAGVELQAPFGGMKQSSSHSREQGEAAKDFFTAIKTVFVKP,0.87,-0.060480747381381476,s^(-1),wildtype,BRENDA, +train_WT_idx001558,train,kcat,esmc,5,WT,1558,1.1.1.25,Arabidopsis thaliana,nadp+,CCCCCCCC=O,MSVITEQNTYLNFINGEWVKSQSGDMVKVENPADVNDIVGYVQNSTAEDVERAVTAANEAKTAWRKLTGAERGQYLYKTADIMEQRLEEIAACATREMGKTLPEAKGETARGIAILRYYAGEGMRKTGDVIPSTDKDALMFTTRVPLGVVGVISPWNFPVAIPIWKMAPALVYGNTVVIKPATETAVTCAKIIACFEEAGLPAGVINLVTGPGSVVGQGLAEHDGVNAVTFTGSNQVGKIIGQAALARGAKYQLEMGGKNPVIVADDADLEAAAEAVITGAFRSTGQKCTATSRVIVQSGIYERFKEKLLQRTKDITIGDSLKEDVWMGPIASKNQLDNCLSYIEKGKQEGASLLIGGEKLENGKYQNGYYVQPAIFDNVTSEMTIAQEEIFGPVIALIKVDSIEEALNIANDVKFGLSASIFTENIGRMLSFIDEIDAGLVRINAESAGVELQAPFGGMKQSSSHSREQGEAAKDFFTAIKTVFVKP,0.97,-0.01322826573375516,s^(-1),wildtype,BRENDA, +train_WT_idx001559,train,kcat,esmc,5,WT,1559,1.1.1.25,Arabidopsis thaliana,shikimate,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MAIATIDPTTGITLKTFDAHTPEEVENRIARAEAAFRSLQNTSFEERARWMHKAADILESEADEVARLIATEMGKTLTTAKYEALKSATGMRHFADHAQRYLSPETPVPASEVNASNLHVQFDPLGVVLAVMPWNYPLWQAVRFAAPALMAGNTGLLKHASNVPQCALYLGDLFARGGFPEGAFQTLLVEGKDVIPLVDDARIRAVTLTGSVAAGSAIAEAAGRNIKRSVLELGGMDVFIVMPSADIEKAAAQAVIARLQNSGQSCIAAKRFYVHEDVYDRFEHLFVTGMAEAVAGDPLDESTSFGPLATERGRQDVHELVRDAREKGAAVQCGGEIPEGEGWYYPATVLTGVTEDMRIYREECFGPVACLYKVSSLQEAIALSNDSDFGLSSSVWTNDETEATEAARSIEAGGVFINGLTASFPAVPFGGLKDSGYGRELSAYGIREFVNIKTVWTS,3.1,0.4913616938342727,s^(-1),wildtype,SABIO,1del +train_WT_idx001561,train,kcat,esmc,5,WT,1561,1.1.1.25,Arabidopsis thaliana,shikimate,O=CCC=O,MSSSGTPDLPVLLTDLKIQYTKIFINNEWHDSVSGKKFPVFNPATEEELCQVEEGDKEDVDKAVKAARQAFQIGSPWRTMDASERGRLLYKLADLIERDRLLLATMESMNGGKLYSNAYLNDLAGCIKTLRYCAGWADKIQGRTIPIDGNFFTYTRHEPIGVCGQIIPWNFPLVMLIWKIGPALSCGNTVVVKPAEQTPLTALHVASLIKEAGFPPGVVNIVPGYGPTAGAAISSHMDIDKVAFTGSTEVGKLIKEAAGKSNLKRVTLELGGKSPCIVLADADLDNAVEFAHHGVFYHQGQCCIAASRIFVEESIYDEFVRRSVERAKKYILGNPLTPGVTQGPQIDKEQYDKILDLIESGKKEGAKLECGGGPWGNKGYFVQPTVFSNVTDEMRIAKEEIFGPVQQIMKFKSLDDVIKRANNTFYGLSAGVFTKDIDKAITISSALQAGTVWVNCYGVVSAQCPFGGFKMSGNGRELGEYGFHEYTEVKTVTVKISQKNS,0.13,-0.8860566476931633,s^(-1),wildtype,BRENDA, +train_WT_idx001563,train,kcat,esmc,5,WT,1563,1.1.1.261,Aeropyrum pernix,glycerone phosphate,O=CCc1ccccc1,MQVFDMIINGKPVRAGSTFDVVNPATGEVFARVQAGDASHVDQAVAAARAAFPGWSRTPDAERKRLMHALGAALEAHMPELMELVTKEAGKPLGGLNGVGSGMEVGGAIAWTHVTADLELPVEVIQDNDDARIEVHRKPLGVVGSITPWNWPLMIAIWHVIPALRAGNTVVIKPSGMTPTATIRFVELANAILPPGVLNIVTGESGVGSAIAKHPDINKIVFTGSTPTGKNIMQNAAGNLKRLTLELGGNDAGIVLPDVDPKAIAPKLFGVGFHNNGQTCACLKRLYVHDSIYEKVCAELARIAKETVVGDGLVEGTELGPVQNKAQLDFVQELVEDARAHGARILSGGKARSGGGFFFEPTVIADAKDGMRVVDEEQFGPVLPVIRYSDIEEVIARANNNENGLGGSIWSKDHAKAAELALRLECGTAWVNEHGAVQPDAPFGGVKQSGLGVEFGRYGLEEYTSIQTLKIMKA,63.0,1.7993405494535817,s^(-1),wildtype,SABIO, +train_WT_idx001564,train,kcat,esmc,5,WT,1564,1.1.1.261,Aeropyrum pernix,glycerone phosphate,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MQVFDMIINGKPVRAGSTFDVVNPATGEVFARVQAGDASHVDQAVAAARAAFPGWSRTPDAERKRLMHALGAALEAHMPELMELVTKEAGKPLGGLNGVGSGMEVGGAIAWTHVTADLELPVEVIQDNDDARIEVHRKPLGVVGSITPWNWPLMIAIWHVIPALRAGNTVVIKPSGMTPTATIRFVELANAILPPGVLNIVTGESGVGSAIAKHPDINKIVFTGSTPTGKNIMQNAAGNLKRLTLELGGNDAGIVLPDVDPKAIAPKLFGVGFHNNGQTCACLKRLYVHDSIYEKVCAELARIAKETVVGDGLVEGTELGPVQNKAQLDFVQELVEDARAHGARILSGGKARSGGGFFFEPTVIADAKDGMRVVDEEQFGPVLPVIRYSDIEEVIARANNNENGLGGSIWSKDHAKAAELALRLECGTAWVNEHGAVQPDAPFGGVKQSGLGVEFGRYGLEEYTSIQTLKIMKA,46.5,1.667452952889954,s^(-1),wildtype,SABIO, +train_WT_idx001565,train,kcat,esmc,5,WT,1565,1.1.1.261,Aeropyrum 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1-phosphate,CC=O,MAIATIDPTTGITLKTFDAHTPEEVENRIARAEAAFRSLQNTSFEERARWMHKAADILESEADEVARLIATEMGKTLTTAKYEALKSATGMRHFADHAQRYLSPETPVPASEVNASNLHVQFDPLGVVLAVMPWNYPLWQAVRFAAPALMAGNTGLLKHASNVPQCALYLGDLFARGGFPEGAFQTLLVEGKDVIPLVDDARIRAVTLTGSVAAGSAIAEAAGRNIKRSVLELGGMDVFIVMPSADIEKAAAQAVIARLQNSGQSCIAAKRFYVHEDVYDRFEHLFVTGMAEAVAGDPLDESTSFGPLATERGRQDVHELVRDAREKGAAVQCGGEIPEGEGWYYPATVLTGVTEDMRIYREECFGPVACLYKVSSLQEAIALSNDSDFGLSSSVWTNDETEATEAARSIEAGGVFINGLTASFPAVPFGGLKDSGYGRELSAYGIREFVNIKTVWTS,0.75,-0.12493873660829995,s^(-1),wildtype,SABIO, +train_WT_idx001568,train,kcat,esmc,5,WT,1568,1.1.1.261,Aeropyrum 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5-phosphate,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)/C=C/c1ccc(O)c(O)c1,MPVDVASPAGKTVCVTGAGGYIASWIVKILLERGYTVKGTVRNPDDPKNTHLRELEGGKERLILCKADLQDYEALKAAIDGCDGVFHTASPVTDDPEQMVEPAVNGAKFVINAAAEAKVKRVVITSSIGAVYMDPNRDPEAVVDESCWSDLDFCKNTKNWYCYGKMVAEQAAWETAKEKGVDLVVLNPVLVLGPPLQPTINASLYHVLKYLTGSAKTYANLTQAYVDVRDVALAHVLVYEAPSASGRYLLAESARHRGEVVEILAKLFPEYPLPTKCKDEKNPRAKPYKFTNQKIKDLGLEFTSTKQSLYDTVKSLQEKGHLAPPPPPPSASQESVENGIKIGS,0.03633333,-1.439694796622571,s^(-1),wildtype,SABIO, +train_WT_idx001575,train,kcat,esmc,5,WT,1575,1.1.1.267,Escherichia coli,1-deoxy-d-xylulose 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5-phosphate,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MPVDVASPAGKTVCVTGAGGYIASWIVKILLERGYTVKGTVRNPDDPKNTHLRELEGGKERLILCKADLQDYEALKAAIDGCDGVFHTASPVTDDPEQMVEPAVNGAKFVINAAAEAKVKRVVITSSIGAVYMDPNRDPEAVVDESCWSDLDFCKNTKNWYCYGKMVAEQAAWETAKEKGVDLVVLNPVLVLGPPLQPTINASLYHVLKYLTGSAKTYANLTQAYVDVRDVALAHVLVYEAPSASGRYLLAESARHRGEVVEILAKLFPEYPLPTKCKDEKNPRAKPYKFTNQKIKDLGLEFTSTKQSLYDTVKSLQEKGHLAPPPPPPSASQESVENGIKIGS,1.55,0.1903316981702915,s^(-1),wildtype,SABIO, +train_WT_idx001577,train,kcat,esmc,5,WT,1577,1.1.1.267,Escherichia coli,1-deoxy-d-xylulose 5-phosphate,CC=O,MSKISEAVKRARAAFSSGRTRPLQFRIQQLEALQRLIQEQEQELVGALAADLHKNEWNAYYEEVVYVLEEIEYMIQKLPEWAADEPVEKTPQTQQDELYIHSEPLGVVLVIGTWNYPFNLTIQPMVGAIAAGNSVVLKPSELSENMASLLATIIPQYLDKDLYPVINGGVPETTELLKERFDHILYTGSTGVGKIIMTAAAKHLTPVTLELGGKSPCYVDKNCDLDVACRRIAWGKFMNSGQTCVAPDYILCDPSIQNQIVEKLKKSLKEFYGEDAKKSRDYGRIISARHFQRVMGLIEGQKVAYGGTGDAATRYIAPTILTDVDPQSPVMQEEIFGPVLPIVCVRSLEEAIQFINQREKPLALYMFSSNDKVIKKMIAETSSGGVAANDVIVHITLHSLPFGGVGNSGMGSYHGKKSFETFSHRRSCLVRPLMNDEGLKVRYPPSPAKMTQH,36.0,1.5563025007672873,s^(-1),wildtype,SABIO, +train_WT_idx001578,train,kcat,esmc,5,WT,1578,1.1.1.267,Escherichia coli,1-deoxy-d-xylulose 5-phosphate,CCCCCCCC=O,MATTNGAVENGQPDGKPPALPRPIRNLEVKFTKIFINNDWHESKSGRKFATYNPSTLEKICEVEEGDKPDVDKAVEAAQAAFQRGSPWRRLDALSRGQLLHQLADLVERDRAILATLETMDTGKPFLHAFFVDLEGCIKTFRYFAGWADKIQGRTIPTDDNVVCFTRHEPIGVCGAITPWNFPLLMLAWKLAPALCCGNTVVLKPAEQTPLTALYLASLIKEVGFPPGVVNIVPGFGPTVGAAISSHPQINKIAFTGSTEVGKLVREAASRSNLKRVTLELGGKNPCIVCADADLDLAVECAHQGVFFNQGQCCTAASRVFVEEQVYGEFVRRSVEFAKKRPVGDPFDAKTEQGPQIDQKQFDKILELIESGKKEGAKLECGGSAMEDRGLFIKPTVFSDVTDNMRIAKEEIFGPVQPILKFKNLEEVIKRANSTDYGLTAAVFTKNLDKALKLAAALESGTVWINCYNAFYAQAPFGGFKMSGNGRELGEYALAEYTEVKTVTIKLEEKNP,4.8,0.6812412373755872,s^(-1),wildtype,SABIO, +train_WT_idx001579,train,kcat,esmc,5,WT,1579,1.1.1.267,Escherichia coli,nadph,CCCCCCCCCC=O,MATTNGAVENGQPDGKPPALPRPIRNLEVKFTKIFINNDWHESKSGRKFATYNPSTLEKICEVEEGDKPDVDKAVEAAQAAFQRGSPWRRLDALSRGQLLHQLADLVERDRAILATLETMDTGKPFLHAFFVDLEGCIKTFRYFAGWADKIQGRTIPTDDNVVCFTRHEPIGVCGAITPWNFPLLMLAWKLAPALCCGNTVVLKPAEQTPLTALYLASLIKEVGFPPGVVNIVPGFGPTVGAAISSHPQINKIAFTGSTEVGKLVREAASRSNLKRVTLELGGKNPCIVCADADLDLAVECAHQGVFFNQGQCCTAASRVFVEEQVYGEFVRRSVEFAKKRPVGDPFDAKTEQGPQIDQKQFDKILELIESGKKEGAKLECGGSAMEDRGLFIKPTVFSDVTDNMRIAKEEIFGPVQPILKFKNLEEVIKRANSTDYGLTAAVFTKNLDKALKLAAALESGTVWINCYNAFYAQAPFGGFKMSGNGRELGEYALAEYTEVKTVTIKLEEKNP,0.4,-0.3979400086720376,s^(-1),wildtype,SABIO, +train_WT_idx001580,train,kcat,esmc,5,WT,1580,1.1.1.267,Escherichia coli,nadph,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MATTNGAVENGQPDGKPPALPRPIRNLEVKFTKIFINNDWHESKSGRKFATYNPSTLEKICEVEEGDKPDVDKAVEAAQAAFQRGSPWRRLDALSRGQLLHQLADLVERDRAILATLETMDTGKPFLHAFFVDLEGCIKTFRYFAGWADKIQGRTIPTDDNVVCFTRHEPIGVCGAITPWNFPLLMLAWKLAPALCCGNTVVLKPAEQTPLTALYLASLIKEVGFPPGVVNIVPGFGPTVGAAISSHPQINKIAFTGSTEVGKLVREAASRSNLKRVTLELGGKNPCIVCADADLDLAVECAHQGVFFNQGQCCTAASRVFVEEQVYGEFVRRSVEFAKKRPVGDPFDAKTEQGPQIDQKQFDKILELIESGKKEGAKLECGGSAMEDRGLFIKPTVFSDVTDNMRIAKEEIFGPVQPILKFKNLEEVIKRANSTDYGLTAAVFTKNLDKALKLAAALESGTVWINCYNAFYAQAPFGGFKMSGNGRELGEYALAEYTEVKTVTIKLEEKNP,1.75,0.24303804868629444,s^(-1),wildtype,SABIO, +train_WT_idx001581,train,kcat,esmc,5,WT,1581,1.1.1.267,Escherichia coli,nadph,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MTLLALGINHKTAPVSLRERVSFSPDKLDQALDSLLAQPMVQGGVVLSTCNRTELYLSVEEQDNLQEALIRWLCDYHNLNEEDLRKSLYWHQDNDAVSHLMRVASGLDSLVLGEPQILGQVKKAFADSQKGHMKASELERMFQKSFSVAKRVRTETDIGASAVSVAFAACTLARQIFESLSTVTVLLVGAGETIELVARHLREHKVQKMIIANRTRERAQILADEVGAEVIALSDIDERLREADIIISSTASPLPIIGKGMVERALKSRRNQPMLLVDIAVPRDVEPEVGKLANAYLYSVDDLQSIISHNLAQRKAAAVEAETIVAQETSEFMAWLRAQSASETIREYRSQAEQVRDELTAKALAALEQGGDAQAIMQDLAWKLTNRLIHAPTKSLQQAARDGDNERLNILRDSLGLE,0.15,-0.8239087409443188,s^(-1),wildtype,SABIO, +train_WT_idx001582,train,kcat,esmc,5,WT,1582,1.1.1.267,Escherichia coli,nadph,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MKLANYVYGQWIEGAGEGAALTDPVTGEALVRVSSDGIDVARALEFARTAGGAALKALTYEERAAKLAAIAELLQAKRAEYFDISLRNSGATEGDASFDVDGAIFTVKSYARAGKALGAGRHLKEGGRVALAKTDVFQGQHFLMPLTGVAVFINAFNFPAWGLWEKAAPALLAGVPVFAKPATPTAWLAQRMVADVVEAGILPPGAISIVCGGARDLLDHVTECDVVSFTGSADTAARMRTHPNVVARSVRINIEADSVNSAILGPDAQPGTPEFDLAVKEIVREMTVKTGQKCTAIRRILAPAGVSRALADAVSGKLAGCKVGNPRSEGVRVGPLVSKAQQAAAFEGLAKLRQECEVVFGGDPDFEPVDADAAVSAFVQPTLLYCDKGLAARHVHDVEVFGPVATMVPYADTRDAVAIARRGHGSLVASVYSGDAAFLGELVPGIADLHGRVMVVDAAVGANHTGHGNVMPTCLHGGPRARRRRRGVGRSARAGDVSPPLRRAGRPRGAGSPVA,45.0,1.6532125137753437,s^(-1),wildtype,SABIO, +train_WT_idx001583,train,kcat,esmc,5,WT,1583,1.1.1.267,Escherichia coli,nadph,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCS,MSERVKVAILGSGNIGTDLMYKLLKNPGHMELVAVVGIDPKSEGLARARALGLEASHEGIAYILERPEIKIVFDATSAKAHVRHAKLLREAGKIAIDLTPAARGPYVVPPVNLKEHLDKDNVNLITCGGQATIPLVYAVHRVAPVLYAEMVSTVASRSAGPGTRQNIDEFTFTTARGLEAIGGAKKGKAIIILNPAEPPILMTNTVRCIPEDEGFDREAVVASVRAMEREVQAYVPGYRLKADPVFERLPTPWGERTVVSMLLEVEGAGDYLPKYAGNLDIMTASARRVGEVFAQHLLGKPVEEVVA,5.5,0.7403626894942439,s^(-1),wildtype,SABIO, +train_WT_idx001584,train,kcat,esmc,5,WT,1584,1.1.1.267,Escherichia coli,nadph,CCC=O,MSERVKVAILGSGNIGTDLMYKLLKNPGHMELVAVVGIDPKSEGLARARALGLEASHEGIAYILERPEIKIVFDATSAKAHVRHAKLLREAGKIAIDLTPAARGPYVVPPVNLKEHLDKDNVNLITCGGQATIPLVYAVHRVAPVLYAEMVSTVASRSAGPGTRQNIDEFTFTTARGLEAIGGAKKGKAIIILNPAEPPILMTNTVRCIPEDEGFDREAVVASVRAMEREVQAYVPGYRLKADPVFERLPTPWGERTVVSMLLEVEGAGDYLPKYAGNLDIMTASARRVGEVFAQHLLGKPVEEVVA,9.950000000000001,0.9978230807457256,s^(-1),wildtype,SABIO, +train_WT_idx001585,train,kcat,esmc,5,WT,1585,1.1.1.267,Escherichia coli,nadph,CCC=O,MSWDLSTAKPPVVVDTTLRDGSHAHRHQYTVEEARAIAQALDEAGVYAIEVSHGDGLGGSSLQYGFSRTDEMELIRAVRETVRRAKVAALLLPGIGTRKELKEAVEAGIQMVRIATQCTEADISEQHFGMAKEMGLEAVGFLMMSHMRPPEFLAEQARLMEGYGADVVYIVDSAGAMLPEDAYARVKALKEALSRAKVGFHAHNNLGLAIGNTLAALAAGADWVDATLRGYGAGAGNAPLEVLAAVLDKAGLNPGLDVFKLLDAAEYVMGPILHFQPYPDRDSVAIGYAGVYSTFLLHAKRIGKELGVDPLAILLELGRRQAVAGQEDWILRVALELKEKEAGALAD,2.95,0.46982201597816303,s^(-1),wildtype,SABIO, +train_WT_idx001589,train,kcat,esmc,5,WT,1589,1.1.1.27,Plasmodium falciparum,pyruvate,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MTKQYKNYVNGEWKLSENEIKIYEPASGAELGSVPAMSTEEVDYVYASAKKAQPAWRSLSYIERAAYLHKVADILMRDKEKIGAVLSKEVAKGYKSAVSEVVRTAEIINYAAEEGLRMEGEVLEGGSFEAASKKKIAVVRREPVGLVLAISPFNYPVNLAGSKIAPALIAGNVIAFKPPTQGSISGLLLAEAFAEAGLPAGVFNTITGRGSEIGDYIVEHQAVNFINFTGSTGIGERIGKMAGMRPIMLELGGKDSAIVLEDADLELTAKNIIAGAFGYSGQRCTAVKRVLVMESVADELVEKIREKVLALTIGNPEDDADITPLIDTKSADYVEGLINDANDKGAAALTEIKREGNLICPILFDKVTTDMRLAWEEPFGPVLPIIRVTSVEEAIEISNKSEYGLQASIFTNDFPRAFGIAEQLEVGTVHINNKTQRGTDNFPFLGAKKSGAGIQGVKYSIEAMTTVKSVVFDIK,68.0,1.8325089127062364,s^(-1),wildtype,SABIO, +train_WT_idx001590,train,kcat,esmc,5,WT,1590,1.1.1.27,Plasmodium falciparum,pyruvate,O=Cc1ccc(O)cc1,MSQRLAAYENMSLQLIAGEWRVGKAGRDLDVLDPFTQEKLLQIPLANREDLDEAYRSARQAQVAWAACGPSERAQVMLNAVRIFDERRDEIIDWIIRESGSTRIKAQIEWGAARAITQESASLPSRVHGRILASDVPGKESRVYREPLGVIGIISPWNFPLHLTARSLAPALALGNACVIKPASDTPVTGGLLLAHIFEEAGLPKGVLSVVVGSGSEIGDAFVEHEVPGFISFTGSTQVGRNIGRIAAGGEHLKHVALELGGNSPFVVLADADLDQAVNAAVVGKFLHQGQICMAINRIIVEDSVYDEFVNRYAERVKSLPYGDPSKPETVVGPVINAKQLAGLQDKIATAKSEGARVMVEGEAQGNVLPPHVFADVTADMEIAREEIFGPLVGIQRARDEAHALELANSSEYGLSSAVFTSSLERGVKFARGIRAGMTHINDIPVNDEPNAPFGGEKNSGLGRFNGDWAIEEFTTDHWITVQHAPRRYPF,0.26183335,-0.5819750376992102,s^(-1),wildtype,SABIO, +train_WT_idx001591,train,kcat,esmc,5,WT,1591,1.1.1.27,Plasmodium falciparum,pyruvate,Cc1cc(C=O)ccc1O,MSQRLAAYENMSLQLIAGEWRVGKAGRDLDVLDPFTQEKLLQIPLANREDLDEAYRSARQAQVAWAACGPSERAQVMLNAVRIFDERRDEIIDWIIRESGSTRIKAQIEWGAARAITQESASLPSRVHGRILASDVPGKESRVYREPLGVIGIISPWNFPLHLTARSLAPALALGNACVIKPASDTPVTGGLLLAHIFEEAGLPKGVLSVVVGSGSEIGDAFVEHEVPGFISFTGSTQVGRNIGRIAAGGEHLKHVALELGGNSPFVVLADADLDQAVNAAVVGKFLHQGQICMAINRIIVEDSVYDEFVNRYAERVKSLPYGDPSKPETVVGPVINAKQLAGLQDKIATAKSEGARVMVEGEAQGNVLPPHVFADVTADMEIAREEIFGPLVGIQRARDEAHALELANSSEYGLSSAVFTSSLERGVKFARGIRAGMTHINDIPVNDEPNAPFGGEKNSGLGRFNGDWAIEEFTTDHWITVQHAPRRYPF,0.071083335,-1.1482322046973474,s^(-1),wildtype,SABIO, +train_WT_idx001592,train,kcat,esmc,5,WT,1592,1.1.1.27,Plasmodium falciparum,pyruvate,O=O,MVMKQTKQTNILAGAAVIKVLEAWGVDHLYGIPGGSINSIMDALSAERDRIHYIQVRHEEVGAMAAAADAKLTGKIGVCFGSAGPGGTHLMNGLYDAREDHVPVLALIGQFGTTGMNMDTFQEMNENPIYADVADYNVTAVNAATLPHVIDEAIRRAYAHQGVAVVQIPVDLPWQQIPAEDWYASANSYQTPLLPEPDVQAVTRLTQTLLAAERPLIYYGIGARKAGKELEQLSKTLKIPLMSTYPAKGIVADRYPAYLGSANRVAQKPANEALAQADVVLFVGNNYPFAEVSKAFKNTRYFLQIDIDPAKLGKRHKTDIAVLADAQKTLAAILAQVSERESTPWWQANLANVKNWRAYLASLEDKQEGPLQAYQVLRAVNKIAEPDAIYSIDVGDINLNANRHLKLTPSNRHITSNLFATMGVGIPGAIAAKLNYPERQVFNLAGDGGASMTMQDLATQVQYHLPVINVVFTNCQYGFIKDEQEDTNQNDFIGVEFNDIDFSKIADGVHMQAFRVNKIEQLPDVFEQAKAIAQHEPVLIDAVITGDRPLPAEKLRLDSATSSAADIEAFKQRYEAQDLQPLSTYLKQFGLDDLQHQIGQGGF,17.9,1.252853030979893,s^(-1),wildtype,SABIO, +train_WT_idx001593,train,kcat,esmc,5,WT,1593,1.1.1.27,Plasmodium falciparum,pyruvate,O=C([O-])C(=O)[O-],SDPDPLQDFCVADLDGKAVSVNGHTCKPMSEAGDDFLFSSKLTKAGNTSTPNGSAVTELDVAEWPGTNTLGVSMNRVDFAPGGTNPPHIHPRATEIGMVMKGELLVGILGSLDSGNKLYSRVVRAGETFVIPRGLMHFQFNVGKTEAYMVVSFNSQNPGIVFVPLTLFGSDPPIPTPVLTKALRVEAGVVELLKSKFAGGS,10.0,1.0,s^(-1),wildtype,SABIO, +train_WT_idx001594,train,kcat,esmc,5,WT,1594,1.1.1.27,Plasmodium falciparum,pyruvate,CC(=O)C(=O)[O-],MAQMTMVQAITDALRIELKNDPNVLIFGEDVGVNGGVFRATEGLQAEFGEDRVFDTPLAESGIGGLAIGLALQGFRPVPEIQFFGFVYEVMDSICGQMARIRYRTGGRYHMPITIRSPFGGGVHTPELHSDSLEGLVAQQPGLKVVIPSTPYDAKGLLISAIRDNDPVIFLEHLKLYRSFRQEVPEGEYTIPIGKADIKREGKDITIIAYGAMVHESLKAAAELEKEGISAEVVDLRTVQPLDIETIIGSVEKTGRAIVVQEAQRQAGIAANVVAEINERAILSLEAPVLRVAAPDTVYPFAQAESVWLPNFKDVIETAKKVMNF,0.48,-0.31875876262441283,s^(-1),wildtype,SABIO, +train_WT_idx001596,train,kcat,esmc,5,WT,1596,1.1.1.27,Plasmodium falciparum,pyruvate,CC(=O)C(=O)[O-],MSTEIKTQVVVLGAGPAGYSAAFRCADLGLETVIVERYNTLGGVCLNVGCIPSKALLHVAKVIEEAKALAEHGIVFGEPKTDIDKIRTWKEKVINQLTGGLAGMAKGRKVKVVNGLGKFTGANTLEVEGENGKTVINFDNAIIAAGSRPIQLPFIPHEDPRIWDSTDALELKEVPERLLVMGGGIIGLEMGTVYHALGSQIDVVEMFDQVIPAADKDIVKVFTKRISKKFNLMLETKVTAVEAKEDGIYVTMEGKKAPAEPQRYDAVLVAIGRVPNGKNLDAGKAGVEVDDRGFIRVDKQLRTNVPHIFAIGDIVGQPMLAHKGVHEGHVAAEVIAGKKHYFDPKVIPSIAYTEPEVAWVGLTEKEAKEKGISYETATFPWAASGRAIASDCADGMTKLIFDKESHRVIGGAIVGTNGGELLGEIGLAIEMGCDAEDIALTIHAHPTLHESVGLAAEVFEGSITDLPNPKAKKK,28.89,1.460747541844197,s^(-1),wildtype,SABIO, +train_WT_idx001598,train,kcat,esmc,5,WT,1598,1.1.1.27,Plasmodium falciparum,pyruvate,CC(=O)C(=O)[O-],MAIEIKVPDIGADEVEITEILVKVGDKVEAEQSLITVEGDKASMEVPSPQAGIVKEIKVSVGDKTQTGALIMIFDSADGAADAAPAQAEEKKEAAPAAAPAAAAAKDVNVPDIGSDEVEVTEILVKVGDKVEAEQSLITVEGDKASMEVPAPFAGTVKEIKVNVGDKVSTGSLIMVFEVAGEAGAAAPAAKQEAAPAAAPAPAAGVKEVNVPDIGGDEVEVTEVMVKVGDKVAAEQSLITVEGDKASMEVPAPFAGVVKELKVNVGDKVKTGSLIMIFEVEGAAPAAAPAKQEAAAPAPAAKAEAPAAAPAAKAEGKSEFAENDAYVHATPLIRRLAREFGVNLAKVKGTGRKGRILREDVQAYVKEAIKRAEAAPAATGGGIPGMLPWPKVDFSKFGEIEEVELGRIQKISGANLSRNWVMIPHVTHFDKTDITELEAFRKQQNEEAAKRKLDVKITPVVFIMKAVAAALEQMPRFNSSLSEDGQRLTLKKYINIGVAVDTPNGLVVPVFKDVNKKGIIELSRELMTISKKARDGKLTAGEMQGGCFTISSIGGLGTTHFAPIVNAPEVAILGVSKSAMEPVWNGKEFVPRLMLPISLSFDHRVIDGADGARFITIINNTLSDIRRLVM,28.89,1.460747541844197,s^(-1),wildtype,SABIO, +train_WT_idx001599,train,kcat,esmc,5,WT,1599,1.1.1.27,Plasmodium ovale,nadh,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MAVVAAAAGWLLRLRAAGAEGHWRRLPGAGLARGFLHPAATVEDAAQRRQVAHFTFQPDPEPREYGQTQKMNLFQSVTSALDNSLAKDPTAVIFGEDVAFGGVFRCTVGLRDKYGKDRVFNTPLCEQGIVGFGIGIAVTGATAIAEIQFADYIFPAFDQIVNEAAKYRYRSGDLFNCGSLTIRSPWGCVGHGALYHSQSPEAFFAHCPGIKVVIPRSPFQAKGLLLSCIEDKNPCIFFEPKILYRAAAEEVPIEPYNIPLSQAEVIQEGSDVTLVAWGTQVHVIREVASMAKEKLGVSCEVIDLRTIIPWDVDTICKSVIKTGRLLISHEAPLTGGFASEISSTVQEECFLNLEAPISRVCGYDTPFPHIFEPFYIPDKWKCYDALRKMINY,3.3,0.5185139398778875,s^(-1),wildtype,SABIO, +train_WT_idx001600,train,kcat,esmc,5,WT,1600,1.1.1.27,Plasmodium malariae,pyruvate,CC(C)CC(=O)C(=O)O,MAAVAARAGGLLRLGAAGAERRRRGLRCAALVQGFLQPAVDDASQKRRVAHFTFQPDPESLQYGQTQKMNLFQSITSALDNSLAKDPTAVIFGEDVAFGGVFRCTVGLRDKYGKDRVFNTPLCEQGIVGFGIGIAVTGATAIAEIQFADYIFPAFDQIVNEAAKYRYRSGDLFNCGSLTIRAPWGCVGHGALYHSQSPEAFFAHCPGIKVVIPRSPFQAKGLLLSCIEDKNPCIFFEPKILYRAAVEQVPVEPYKIPLSQAEVIQEGSDVTLVAWGTQVHVIREVASMAQEKLGVSCEVIDLRTIVPWDVDTVCKSVIKTGRLLISHEAPLTGGFASEISSTVQEECFLNLEAPISRVCGYDTPFPHIFEPFYIPDKWKCYDALRKMINY,12.8,1.1072099696478683,s^(-1),wildtype,SABIO, +train_WT_idx001601,train,kcat,esmc,5,WT,1601,1.1.1.27,Plasmodium vivax,"gossylic nitrile 1,1'-diacetate",CC(C)CC(=O)C(=O)O,SAAKIWRPSRGLRQAALLLLGRPGARGLARFHPSRQQQQQFPSLDDKPQFPGASAEFVDKLEFIQPNVISGIPIYRVMDRQGQIINPSEDPHLPQEEVLKLYRSMTLLNTMDRILYESQRQGRISFYMTNYGEEGTHVGSAAALERTDLVFGQYREAGVLMYRDYPLELFMAQCYGNVSDPGKGRQMPVHYGCKERHFVTISSPLATQIPQAVGAAYAAKRANANQIVICYFGEGAASEGDAHAGFNFAATLECPIIFFCRNNGYAISTPTSEQYRGDGIAARGPGYGIMSIRVDGNDVFAVYNATKEARRRAVAENQPFLIEAMTYRIGHHSTSDDSSAYRSVDEVNYWDKQDHPISRLRQYLLNQGWWDEEQEKAWRKQSRKKVMEAFEQAERKLKPNPSLLFSDVYQEMPAQLRRQQESLARHLQTYGEHYPLDHFDK,12.8,1.1072099696478683,s^(-1),wildtype,SABIO, +train_WT_idx001602,train,kcat,esmc,5,WT,1602,1.1.1.27,Plasmodium vivax,"gossylic nitrile 1,1'-diacetate",O=C1C=CC(=O)C=C1,MIPGSFDYHRPKSIADAVALLTKLGEDARPLAGGHSLIPIMKTRLATPEHLVDLRDIGDLVGIREEGTDVVIGAMTTQHALIGSDFLAAKLPIIRETSLLIADPQIRYMGTIGGNAANGDPGNDMPALMQCLGAAYELTGPEGARIVAARDYYQGAYFTAIEPGELLTAIRIPVPPTGHGYAYEKLKRKIGDYATAAAAVVLTMSGGKCVTASIGLTNVANTPLWAEEAGKVLVGTALDKPALDKAVALAEAITAPASDGRGPAEYRTKMAGVMLRRAVERAKARAKN,104.0,2.0170333392987803,s^(-1),wildtype,SABIO, +train_WT_idx001603,train,kcat,esmc,5,WT,1603,1.1.1.27,Plasmodium falciparum,l-lactate,O=C1C=CC(=O)C=C1,MAKAHIELTINGHPVEALVEPRTLLIHFIREQQNLTGAHIGCDTSHCGACTVDLDGMSVKSCTMFAVQANGASITTIEGMAAPDGTLSALQEGFRMMHGLQCGYCTPGMIMRSHRLLQENPSPTEAEIRFGIGGNLCRCTGYQNIVKAIQYAAAKINGVPFEEAAE,104.0,2.0170333392987803,s^(-1),wildtype,SABIO, +train_WT_idx001604,train,kcat,esmc,5,WT,1604,1.1.1.27,Plasmodium falciparum,l-lactate,O=C1C=CC(=O)C=C1,MNIQTTVEPTSAERAEKLQGMGCKRKRVEDIRFTQGKGNYVDDVKLPGMLFGDFVRSSHAHARIKSIDTSKAKALPGVFAVLTAADLKPLNLHYMPTLAGDVQAVLADEKVLFQNQEVAFVVAKDRYVAADAIELVEVDYEPLPVLVDPFKAMEPDAPLLREDIKDKMTGAHGARKHHNHIFRWEIGDKEGTDATFAKAEVVSKDMFTYHRVHPSPLETCQCVASMDKIKGELTLWGTFQAPHVIRTVVSLISGLPEHKIHVIAPDIGGGFGNKVGAYSGYVCAVVASIVLGVPVKWVEDRMENLSTTSFARDYHMTTELAATKDGKILAMRCHVLADHGAFDACADPSKWPAGFMNICTGSYDMPVAHLAVDGVYTNKASGGVAYRCSFRVTEAVYAIERAIETLAQRLEMDSADLRIKNFIQPEQFPYMAPLGWEYDSGNYPLAMKKAMDTVGYHQLRAEQKAKQEAFKRGETREIMGIGISFFTEIVGAGPSKNCDILGVSMFDSAEIRIHPTGSVIARMGTKSQGQGHETTYAQIIATELGIPADDIMIEEGNTDTAPYGLGTYGSRSTPTAGAATAVAARKIKAKAQMIAAHMLEVHEGDLEWDVDRFRVKGLPEKFKTMKELAWASYNSPPPNLEPGLEAVNYYDPPNMTYPFGAYFCIMDIDVDTGVAKTRRFYALDDCGTRINPMIIEGQVHGGLTEAFAVAMGQEIRYDEQGNVLGASFMDFFLPTAVETPKWETDYTVTPSPHHPIGAKGVGESPHVGGVPCFSNAVNDAYAFLNAGHIQMPHDAWRLWKVGEQLGLHV,104.0,2.0170333392987803,s^(-1),wildtype,SABIO, +train_WT_idx001605,train,kcat,esmc,5,WT,1605,1.1.1.27,Plasmodium falciparum,l-lactate,CCCC=O,MSTAGKVIKCKAAVLWEVKKPFSIEDVEVAPPKAYEVRIKMVAVGICHTDDHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRVCKNPESNYCLKNDLGNPRGTLQDGTRRFTCRGKPIHHFLGTSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVNVAKVTPGSTCAVFGLGGVGLSAVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPASQNLSINPMLLLTGRTWKGAVYGGFKSKEGIPKLVADFMAKKFSLDALITHVLPFEKINEGFDLLHSGKSIRTVLTF,1.25,0.09691001300805642,s^(-1),wildtype,SABIO, +train_WT_idx001606,train,kcat,esmc,5,WT,1606,1.1.1.27,Plasmodium falciparum,l-lactate,CCCC=O,MSTAGKVIKCKAAVLWELKKPFSIEEVEVAPPKAHEVRIKMVAAGICRSDEHVVSGNLVTPLPVILGHEAAGIVESVGEGVTTVKPGDKVIPLFTPQCGKCRICKNPESNYCLKNDLGNPRGTLQDGTRRFTCSGKPIHHFVGVSTFSQYTVVDENAVAKIDAASPLEKVCLIGCGFSTGYGSAVKVAKVTPGSTCAVFGLGGVGLSVVMGCKAAGAARIIAVDINKDKFAKAKELGATECINPQDYKKPIQEVLKEMTDGGVDFSFEVIGRLDTMMASLLCCHEACGTSVIVGVPPDSQNLSINPMLLLTGRTWKGAIFGGFKSKESVPKLVADFMAKKFSLDALITNILPFEKINEGFDLLRSGKSIRTVLTF,21.66667,1.3357921687377237,s^(-1),wildtype,SABIO, +train_WT_idx001607,train,kcat,esmc,5,WT,1607,1.1.1.27,Plasmodium falciparum,l-lactate,CCCC=O,MGTKGKVIKCKAAIAWEAGKPLCIEEVEVAPPKAHEVRIQIIATSLCHTDATVIDSKFEGLAFPVIVGHEAAGIVESIGPGVTNVKPGDKVIPLYAPLCRKCKFCLSPLTNLCGKISNLKSPASDQQLMEDKTSRFTCKGKPVYHFFGTSTFSQYTVVSDINLAKIDDDANLERVCLLGCGFSTGYGAAINNAKVTPGSTCAVFGLGGVGLSAVMGCKAAGASRIIGIDINSEKFVKAKALGATDCLNPRDLHKPIQEVIIELTKGGVDFALDCAGGSETMKAALDCTTAGWGSCTFIGVAAGSKGLTIFPEELIIGRTINGTFFGGWKSVDSIPKLVTDYKNKKFNLDALVTHTLPFDKISEAFDLMNQGKSVRTILIF,1.0,0.0,s^(-1),wildtype,SABIO, +train_WT_idx001608,train,kcat,esmc,5,WT,1608,1.1.1.27,Plasmodium ovale,l-lactate,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MLPKLVITHRVHDEILQLLAPHCELMTNQTDSTLTREEILRRCRDAQAMMAFMPDRVDADFLQACPELRVVGCALKGFDNFDVDACTARGVWLTFVPDLLTVPTAELAIGLAVGLGRHLRAADAFVRSGEFQGWQPQFYGTGLDNATVGILGMGAIGLAMADRLQGWGATLQYHEAKALDTQTEQRLGLRQVACSELFASSDFILLALPLNADTQHLVNAELLALVRPGALLVNPCRGSVVDEAAVLAALERGQLGGYAADVFEMEDWARADRPRLIDPALLAHPNTLFTPHIGSAVRAVRLEIERCAAQNIIQVLAGARPINAANRLPKAEPAAC,3.065,0.48643047885443386,s^(-1),wildtype,SABIO, +train_WT_idx001609,train,kcat,esmc,5,WT,1609,1.1.1.27,Plasmodium vivax,l-lactate,O=P(=O)[O-],MLPKLVITHRVHDEILQLLAPHCELMTNQTDSTLTREEILRRCRDAQAMMAFMPDRVDADFLQACPELRVVGCALKGFDNFDVDACTARGVWLTFVPDLLTVPTAELAIGLAVGLGRHLRAADAFVRSGEFQGWQPQFYGTGLDNATVGILGMGAIGLAMADRLQGWGATLQYHEAKALDTQTEQRLGLRQVACSELFASSDFILLALPLNADTQHLVNAELLALVRPGALLVNPCRGSVVDEAAVLAALERGQLGGYAADVFEMEDWARADRPRLIDPALLAHPNTLFTPHIGSAVRAVRLEIERCAAQNIIQVLAGARPINAANRLPKAEPAAC,3.99,0.6009728956867483,s^(-1),wildtype,SABIO, +train_WT_idx001610,train,kcat,esmc,5,WT,1610,1.1.1.27,Plasmodium vivax,l-lactate,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MCRFLISTPFSRRRGERKAEAGRMARSVSYVSAAKLLAMARSNPRVAIIDVRDEERSYQAHIGGSHHFSSRSFAARLPELARATGDKDTVVFHCALSKVRGPSCAKMFSDYLSETKEESGTKNIMVLERGFNGWELSGQPVCRCTDAPCKGTCSPEEPEL,0.26,-0.585026652029182,s^(-1),wildtype,SABIO, +train_WT_idx001611,train,kcat,esmc,5,WT,1611,1.1.1.27,Plasmodium falciparum,nadh,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MKLYIYDHCPYCLKARMIFGLKNIPVELHVLLNDDAETPTRMVGQKQVPILQKDDSRYMPESMDIVHYVDKLDGKPLLTGKRSPAIEEWLRKVNGYANKLLLPRFAKSAFDEFSTPAARKYFVDKKEASAGNFADLLAHSDGLIKNISDDLRALDKLIVKPNAVNGELSEDDIQLFPLLRNLTLVAGINWPSRVADYRDNMAKQTQINLLSSMAI,0.225,-0.6478174818886375,s^(-1),wildtype,SABIO, +train_WT_idx001612,train,kcat,esmc,5,WT,1612,1.1.1.27,Plasmodium falciparum,nadh,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MARGVSYVSAAQLVPMLRDPRIAVVDVRDEERIYDAHIAGSHHYASDSFGERLPELAQATKGKETLVFHCALSKVRGPSCAQMYLDYLSEADEDSDVKNIMVLERGFNGWELSGRPVCRCKDAPCKGVCS,0.19,-0.721246399047171,s^(-1),wildtype,SABIO, +train_WT_idx001613,train,kcat,esmc,5,WT,1613,1.1.1.27,Plasmodium malariae,nadh,CC(C)[C@@H](N=C(O)[C@H](CS)N=C(O)CCC[C@H](N)C(=O)O)C(=O)O,MGSVPVPVANVPRIDVSPLFGDDKEKKLEVARAIDAASRDTGFFYAVNHGVDLPWLSRETNKFHMSITDEEKWQLAIRAYNKEHESQIRAGYYLPIPGKKAVESFCYLNPSFSPDHPRIKEPTPMHEVNVWPDEAKHPGFRAFAEKYYWDVFGLSSAVLRGYALALGRDEDFFTRHSRRDTTLSSVVLIRYPYLDPYPEPAIKTADDGTKLSFEWHEDVSLITVLYQSDVQNLQVKTPQGWQDIQADDTGFLINCGSYMAHITDDYYPAPIHRVKWVNEERQSLPFFVNLGWEDTIQPWDPATAKDGAKDAAKDKPAISYGEYLQGGLRGLINKNGQT,4.6,0.6627578316815741,s^(-1),wildtype,SABIO, +train_WT_idx001614,train,kcat,esmc,5,WT,1614,1.1.1.27,Plasmodium vivax,nadh,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MLTKDLSITFCGVKFPNPFCLSSSPVGNCYEMCAKAYDTGWGGVVFKTIGFFIANEVSPRFDHLVKEDTGFIGFKNMEQIAEHPLEENLAALRRLKEDYPDKVLIASIMGENEQQWEELARLVQEAGADMIECNFSCPQMTSHAMGSDVGQSPELVEKYCRAVKRGSTLPMLAKMTPNIGDMCEVALAAKRGGADGIAAINTVKSITNIDLNQKIGMPIVNGKSSISGYSGKAVKPIALRFIQQMRTHPELRDFPISGIGGIETWEDAAEFLLLGAATLQVTTGIMQYGYRIVEDMASGLSHYLADQGFDSLQEMVGLANNNIVPAEDLDRSYIVYPRINLDKCVGCGRCYISCYDGGHQAMEWSEKTRTPHCNTEKCVGCLLCGHVCPVGCIELGEVKFKKGEKEHPVTL,0.64,-0.1938200260161128,s^(-1),wildtype,SABIO, +train_WT_idx001615,train,kcat,esmc,5,WT,1615,1.1.1.27,Plasmodium vivax,nadh,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MPQQNYLDELTPAFTSLLAIKEASRCLLCHDAPCSQACPAQTDPGKFIRSIYFRNFKGAAETIRENNALGAVCARVCPTEKLCQSGCTRAGVDAPIDIGRLQRFVTDFEQQTGMEIYQPGTKTLGKVAIIGAGPAGLQASVTLTNQGYDVTIYEKEAHPGGWLRNGIPQFRLPQSVLDAEIARIEKMGVTIKCNNEVGNTLTLEQLKAENRAVLVTVGLSSGSGLPLFEHSDVEIAVDFLQRARQAQGDISIPQSALIIGGGDVAMDVASTLKVLGCQAVTCVAREELDEFPASEKEFTSARELGVSIIDGFTPVAVEGNKVTFKHVRLSGELTMAADKIILAVGQHARLDAFAELEPQRNTIKTQNYQTRDPQVFAAGDIVEGDKTVVYAVKTGKEAAEAIHHYLEGACSC,0.64,-0.1938200260161128,s^(-1),wildtype,SABIO, +train_WT_idx001616,train,kcat,esmc,5,WT,1616,1.1.1.27,Plasmodium falciparum,nad+,Cc1cnc(O)nc1O,MLTKDLSITFCGVKFPNPFCLSSSPVGNCYEMCAKAYDTGWGGVVFKTIGFFIANEVSPRFDHLVKEDTGFIGFKNMEQIAEHPLEENLAALRRLKEDYPDKVLIASIMGENEQQWEELARLVQEAGADMIECNFSCPQMTSHAMGSDVGQSPELVEKYCRAVKRGSTLPMLAKMTPNIGDMCEVALAAKRGGADGIAAINTVKSITNIDLNQKIGMPIVNGKSSISGYSGKAVKPIALRFIQQMRTHPELRDFPISGIGGIETWEDAAEFLLLGAATLQVTTGIMQYGYRIVEDMASGLSHYLADQGFDSLQEMVGLANNNIVPAEDLDRSYIVYPRINLDKCVGCGRCYISCYDGGHQAMEWSEKTRTPHCNTEKCVGCLLCGHVCPVGCIELGEVKFKKGEKEHPVTL,0.39,-0.4089353929735008,s^(-1),wildtype,SABIO, +train_WT_idx001618,train,kcat,esmc,5,WT,1618,1.1.1.27,Plasmodium malariae,nad+,C/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MWVCSTLWRVRTPARQWRGLLPASGCHGPAASSYSASAEPARVRALVYGHHGDPAKVVELKNLELAAVRGSDVRVKMLAAPINPSDINMIQGNYGFLPELPAVGGNEGVAQVVAVGSNVTGLKPGDWVIPANAGLGTWRTEAVFSEEALIQVPSDIPLQSAATLGVNPCTAYRMLMDFEQLQPGDSVIQNASNSGVGQAVIQIAAALGLRTINVVRDRPDIQKLSDRLKSLGAEHVITEEELRRPEMKNFFKDMPQPRLALNCVGGKSSTELLRQLARGGTMVTYGGMAKQPVVASVSLLIFKDLKLRGFWLSQWKKDHSPDQFKELILTLCDLIRRGQLTAPACSQVPLQDYQSALEASMKPFISSKQILTM,1.5,0.17609125905568124,s^(-1),wildtype,SABIO, +train_WT_idx001619,train,kcat,esmc,5,WT,1619,1.1.1.27,Plasmodium vivax,nad+,CCCCC/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MWVCSTLWRVRTPARQWRGLLPASGCHGPAASSYSASAEPARVRALVYGHHGDPAKVVELKNLELAAVRGSDVRVKMLAAPINPSDINMIQGNYGFLPELPAVGGNEGVAQVVAVGSNVTGLKPGDWVIPANAGLGTWRTEAVFSEEALIQVPSDIPLQSAATLGVNPCTAYRMLMDFEQLQPGDSVIQNASNSGVGQAVIQIAAALGLRTINVVRDRPDIQKLSDRLKSLGAEHVITEEELRRPEMKNFFKDMPQPRLALNCVGGKSSTELLRQLARGGTMVTYGGMAKQPVVASVSLLIFKDLKLRGFWLSQWKKDHSPDQFKELILTLCDLIRRGQLTAPACSQVPLQDYQSALEASMKPFISSKQILTM,3.0,0.47712125471966244,s^(-1),wildtype,SABIO, +train_WT_idx001620,train,kcat,esmc,5,WT,1620,1.1.1.27,Plasmodium vivax,nad+,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MWVCSTLWRVRTPARQWRGLLPASGCHGPAASSYSASAEPARVRALVYGHHGDPAKVVELKNLELAAVRGSDVRVKMLAAPINPSDINMIQGNYGFLPELPAVGGNEGVAQVVAVGSNVTGLKPGDWVIPANAGLGTWRTEAVFSEEALIQVPSDIPLQSAATLGVNPCTAYRMLMDFEQLQPGDSVIQNASNSGVGQAVIQIAAALGLRTINVVRDRPDIQKLSDRLKSLGAEHVITEEELRRPEMKNFFKDMPQPRLALNCVGGKSSTELLRQLARGGTMVTYGGMAKQPVVASVSLLIFKDLKLRGFWLSQWKKDHSPDQFKELILTLCDLIRRGQLTAPACSQVPLQDYQSALEASMKPFISSKQILTM,2.265,0.3550682063488507,s^(-1),wildtype,SABIO, +train_WT_idx001622,train,kcat,esmc,5,WT,1622,1.1.1.27,Plasmodium falciparum,3-acetylpyridine-adenine dinucleotide,O=C(O)C(=O)CC1(C(=O)O)C=CC(O)C=C1,MVAELTALRDQIDEVDKALLNLLAKRLELVAEVGEVKSRFGLPIYVPEREASMLASRRAEAEALGVPPDLIEDVLRRVMRESYSSENDKGFKTLCPSLRPVVIVGGGGQMGRLFEKMLTLSGYQVRILEQHDWDRAADIVADAGMVIVSVPIHVTEQVIGKLPPLPKDCILVDLASVKNGPLQAMLVAHDGPVLGLHPMFGPDSGSLAKQVVVWCDGRKPEAYQWFLEQIQVWGARLHRISAVEHDQNMAFIQALRHFATFAYGLHLAEENVQLEQLLALSSPIYRLELAMVGRLFAQDPQLYADIIMSSERNLALIKRYYKRFGEAIELLEQGDKQAFIDSFRKVEHWFGDYAQRFQSESRVLLRQANDNRQ,27.0,1.4313637641589874,s^(-1),wildtype,SABIO, +train_WT_idx001623,train,kcat,esmc,5,WT,1623,1.1.1.27,Plasmodium ovale,3-acetylpyridine-adenine dinucleotide,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MVAELTALRDQIDEVDKALLNLLAKRLELVAEVGEVKSRFGLPIYVPEREASMLASRRAEAEALGVPPDLIEDVLRRVMRESYSSENDKGFKTLCPSLRPVVIVGGGGQMGRLFEKMLTLSGYQVRILEQHDWDRAADIVADAGMVIVSVPIHVTEQVIGKLPPLPKDCILVDLASVKNGPLQAMLVAHDGPVLGLHPMFGPDSGSLAKQVVVWCDGRKPEAYQWFLEQIQVWGARLHRISAVEHDQNMAFIQALRHFATFAYGLHLAEENVQLEQLLALSSPIYRLELAMVGRLFAQDPQLYADIIMSSERNLALIKRYYKRFGEAIELLEQGDKQAFIDSFRKVEHWFGDYAQRFQSESRVLLRQANDNRQ,27.0,1.4313637641589874,s^(-1),wildtype,SABIO, +train_WT_idx001624,train,kcat,esmc,5,WT,1624,1.1.1.27,Plasmodium vivax,3-acetylpyridine-adenine dinucleotide,O=C(O)[C@@H]1CC(O)=NC(O)=N1,MTENNRLSVKLPGLDLKNPIIPASGCFGFGEEYAKYYDLNKLGSIMVKATTLHPRFGNPTPRVAETASGMLNAIGLQNPGLEVIMAEKLPWLNENFPDLPIIANVAGSEEDDYVAVCAKIGDAPNVKVIELNISCPNVKHGGQAFGTDPDVAAALVKACKAVSKVPLYVKLSPNVTDIVPIAKAVEAAGADGLTMINTLMGVRFDLKTRKPVLANITGGLSGPAIKPVALKLIHQVAQVVDIPIIGMGGVESAQDVLEMYMAGASAVAVGTANFADPFVCPKIIEKLPEVMDQYGIDSLENLIQEVKNSKK,49.3,1.69284691927723,s^(-1),wildtype,SABIO, +train_WT_idx001625,train,kcat,esmc,5,WT,1625,1.1.1.27,Plasmodium vivax,3-acetylpyridine-adenine dinucleotide,O=C(O)[C@@H]1CC(O)=NC(O)=N1,MPKLQEMMTIVSQREVASNIFEMVLKGELVEEMDLPGQFLHLAVPNASMLLRRPISISSWDKVAKTCTILYRIGDETSGTYEISKLQSGAKIDVMGPLGNGFPVDEVVSTDKILIVGGGIGVPPLYELAKQLEEKNCQMTILLGFASEKVKILEKEFAELKNVSLKIATDDGSYGTKGHVGMLMEEIDFEVDALYTCGAPAMLKAVAKKYEQLERLYISMESRMACGIGACYACVEHDKEDENHALKVCEDGPVFLGKQLLL,49.3,1.69284691927723,s^(-1),wildtype,SABIO, +train_WT_idx001626,train,kcat,esmc,5,WT,1626,1.1.1.27,Geobacillus stearothermophilus,pyruvate,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MTENNRLSVKLPGLDLKNPIIPASGCFGFGEEYAKYYDLNKLGSIMVKATTLHPRFGNPTPRVAETASGMLNAIGLQNPGLEVIMAEKLPWLNENFPDLPIIANVAGSEEDDYVAVCAKIGDAPNVKVIELNISCPNVKHGGQAFGTDPDVAAALVKACKAVSKVPLYVKLSPNVTDIVPIAKAVEAAGADGLTMINTLMGVRFDLKTRKPVLANITGGLSGPAIKPVALKLIHQVAQVVDIPIIGMGGVESAQDVLEMYMAGASAVAVGTANFADPFVCPKIIEKLPEVMDQYGIDSLENLIQEVKNSKK,18.7,1.271841606536499,s^(-1),wildtype,SABIO, +train_WT_idx001628,train,kcat,esmc,5,WT,1628,1.1.1.27,Geobacillus stearothermophilus,pyruvate,OC1C=CC=CC1O,MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEATKLAIEAGFRHIDSAHLYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWCNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAVEKCKDAGLAKSIGVSNFNRRQLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY,0.04833333,-1.315753282436032,s^(-1),wildtype,SABIO, +train_WT_idx001629,train,kcat,esmc,5,WT,1629,1.1.1.27,Geobacillus stearothermophilus,pyruvate,O[C@@H]1C=CC=C[C@H]1O,MALRWGIVSAGLISSDFTTMLRMLPRSEHQVVAVAARDLSRAKEFAKKHDIPKAYGSYEELAKDPDVEVAYIGTQHPQHKAAVLLCLTAGKAVLCEKPMGVNAAEVREMVAEARSRGLFFMEAIWTRFFPAVEALRSVLAQGTLGDLRVVRAEFGKNLTHVHRATDWAQAGGGLLDLGIYCLQFISMVFGGQKPEKISAVGRRHETGVDDTVTVILQYPGGVHGSFTCSISAQLSNTVSVSGTKGMAQLLDPCWSPTELVVKGEHKEFPLPPAPGKEFNFTNGMGMSYEAKHVRECLQKGLKESPVIPLVESELLADILEEVRKAIGITFPQDKH,0.5525,-0.2576677176428517,s^(-1),wildtype,SABIO, +train_WT_idx001630,train,kcat,esmc,5,WT,1630,1.1.1.27,Geobacillus stearothermophilus,nadh,O[C@@H]1C=CC=C[C@H]1O,MALRWGIVSVGLISSDFTAVLQTLPRSEHQVVAVAARDLSRAKEFAQKHDIPKAYGSYEELAKDPNVEVAYVGTQHPQHKAAVMLCLAAGKAVLCEKPMGVNAAEVREMVTEARSRGLFLMEAIWTRFFPASEALRSVLAQGTLGDLRVARAEFGKNLTHVPRAVDWAQAGGALLDLGIYCVQFISMVFGGQKPEKISVMGRRHETGVDDTVTVLLQYPGEVHGSFTCSITAQLSNTASVSGTKGMAQLLNPCWCPTELVVKGEHKEFLLPPVPKNCNFDNGAGMSYEAKHVRECLRKGLKESPVIPLVESELLADILEEVRRAIGVTFPQDKH,14.0,1.146128035678238,s^(-1),wildtype,SABIO, +train_WT_idx001631,train,kcat,esmc,5,WT,1631,1.1.1.27,Geobacillus stearothermophilus,nadh,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MALRWGIVSVGLISSDFTAVLQTLPRSEHQVVAVAARDLSRAKEFAQKHDIPKAYGSYEELAKDPNVEVAYVGTQHPQHKAAVMLCLAAGKAVLCEKPMGVNAAEVREMVTEARSRGLFLMEAIWTRFFPASEALRSVLAQGTLGDLRVARAEFGKNLTHVPRAVDWAQAGGALLDLGIYCVQFISMVFGGQKPEKISVMGRRHETGVDDTVTVLLQYPGEVHGSFTCSITAQLSNTASVSGTKGMAQLLNPCWCPTELVVKGEHKEFLLPPVPKNCNFDNGAGMSYEAKHVRECLRKGLKESPVIPLVESELLADILEEVRRAIGVTFPQDKH,31.4,1.4969296480732148,s^(-1),wildtype,SABIO, +train_WT_idx001632,train,kcat,esmc,5,WT,1632,1.1.1.27,Geobacillus stearothermophilus,nadh,O=C(CO)CO,MALRWGIVSVGLISSDFTAVLQTLPRSEHQVVAVAARDLSRAKEFAQKHDIPKAYGSYEELAKDPNVEVAYVGTQHPQHKAAVMLCLAAGKAVLCEKPMGVNAAEVREMVTEARSRGLFLMEAIWTRFFPASEALRSVLAQGTLGDLRVARAEFGKNLTHVPRAVDWAQAGGALLDLGIYCVQFISMVFGGQKPEKISVMGRRHETGVDDTVTVLLQYPGEVHGSFTCSITAQLSNTASVSGTKGMAQLLNPCWCPTELVVKGEHKEFLLPPVPKNCNFDNGAGMSYEAKHVRECLRKGLKESPVIPLVESELLADILEEVRRAIGVTFPQDKH,5.5,0.7403626894942439,s^(-1),wildtype,SABIO, +train_WT_idx001633,train,kcat,esmc,5,WT,1633,1.1.1.27,Geobacillus stearothermophilus,nadh,CCCCC[C@H](O)/C=C/[C@@H]1[C@@H](C/C=C\CCCC(=O)O)[C@@H](O)C[C@@H]1O,MDSKYQCVKLNDGHFMPVLGFGTYAPAEVPKSKALEAVKLAIEAGFHHIDSAHVYNNEEQVGLAIRSKIADGSVKREDIFYTSKLWSNSHRPELVRPALERSLKNLQLDYVDLYLIHFPVSVKPGEEVIPKDENGKILFDTVDLCATWEAMEKCKDAGLAKSIGVSNFNHRLLEMILNKPGLKYKPVCNQVECHPYFNQRKLLDFCKSKDIVLVAYSALGSHREEPWVDPNSPVLLEDPVLCALAKKHKRTPALIALRYQLQRGVVVLAKSYNEQRIRQNVQVFEFQLTSEEMKAIDGLNRNVRYLTLDIFAGPPNYPFSDEY,0.4166667,-0.3802112069680489,s^(-1),wildtype,SABIO, +train_WT_idx001634,train,kcat,esmc,5,WT,1634,1.1.1.27,Geobacillus stearothermophilus,nadh,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MNLSTANHHIPLNDGNSIPIIGLGTYSDPRPVPGKTFIAVKTAIDEGYRHIDGAYVYRNEHEVGEAIREKVAEGKVKREEIFYCGKLWSTDHDPEMVRPALERTLQTLKLDYIDLYIIEMPMAFKPGEEFYPKDENGRVIYHKSNLCATWEALEACKDAGLVKSLGVSNFNRRQLEVILNKPGLKYKPVTNQVECHPYFTQTKLLEVSASSMTSFIVAYSPLGTCRNPLWVNVSSPPLLKDELLTSLGKKYNKTQAQIVLRFDIQRGLVVIPKSTTPERIKENFQIFDFSLTKEEMKDIEALNKNVRFVEMLMWSDHPEYPFHDEY,0.0375,-1.4259687322722812,s^(-1),wildtype,SABIO, +train_WT_idx001635,train,kcat,esmc,5,WT,1635,1.1.1.27,Geobacillus stearothermophilus,nadh,C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12,MNLSTANHHIPLNDGNSIPIIGLGTYSDPRPVPGKTFIAVKTAIDEGYRHIDGAYVYRNEHEVGEAIREKVAEGKVKREEIFYCGKLWSTDHDPEMVRPALERTLQTLKLDYIDLYIIEMPMAFKPGEEFYPKDENGRVIYHKSNLCATWEALEACKDAGLVKSLGVSNFNRRQLEVILNKPGLKYKPVTNQVECHPYFTQTKLLEVSASSMTSFIVAYSPLGTCRNPLWVNVSSPPLLKDELLTSLGKKYNKTQAQIVLRFDIQRGLVVIPKSTTPERIKENFQIFDFSLTKEEMKDIEALNKNVRFVEMLMWSDHPEYPFHDEY,0.03366667,-1.4727998379375684,s^(-1),wildtype,SABIO, +train_WT_idx001637,train,kcat,esmc,5,WT,1637,1.1.1.27,Geobacillus stearothermophilus,nadh,CCCCCCCCC/C=C\C(=O)SCCN=C(O)CCN=C(O)[C@@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MLNLENKTYVIMGIANKRSIAFGVAKVLDQLGAKLVFTYRKERSRKELEKLLEQLNQPEAHLYQIDVQSDEEVINGFEQIGKDVGNIDGVYHSIAFANMEDLRGRFSETSREGFLLAQDISSYSLTIVAHEAKKLMPEGGSIVATTYLGGEFAVQNYNVMGVAKASLEANVKYLALDLGPDNIRVNAISASPIRTLSAKGVGGFNTILKEIEERAPLKRNVDQVEVGKTAAYLLSDLSSGVTGENIHVDSGFHAIK,0.3,-0.5228787452803376,s^(-1),wildtype,SABIO, +train_WT_idx001638,train,kcat,esmc,5,WT,1638,1.1.1.27,Geobacillus stearothermophilus,nadh,CCCCCC(=O)/C=C/[C@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)O,MIIQRVVLNSRPGKNGNPVAENFRVEEFSLPDALNEGQVQVRTLYLSVDPYMRCKMNEDTGTDYLAPWQLAQVADGGGIGVVEESKHQKLTKGDFVTSFYWPWQTKAILDGNGLEKVDPQLVDGHLSYFLGAIGMPGLTSLIGVQEKGHISAGSNQTMVVSGAAGACGSLAGQIGHLLGCSRVVGICGTQEKCLFLTSELGFDAAVNYKTGNVAEQLREACPGGVDVYFDNVGGDISNAVISQMNENSHIILCGQISQYSNDVPYPPPLPPAVEAIRKERNITRERFTVLNYKDKFEPGILQLSQWFKEGKLKVKETMAKGLENMGVAFQSMMTGGNVGKQIVCISEDSSL,0.19,-0.721246399047171,s^(-1),wildtype,SABIO, +train_WT_idx001639,train,kcat,esmc,5,WT,1639,1.1.1.27,Geobacillus stearothermophilus,nadh,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MIIQRVVLNSRPGKNGNPVAENFRVEEFSLPDALNEGQVQVRTLYLSVDPYMRCKMNEDTGTDYLAPWQLAQVADGGGIGVVEESKHQKLTKGDFVTSFYWPWQTKAILDGNGLEKVDPQLVDGHLSYFLGAIGMPGLTSLIGVQEKGHISAGSNQTMVVSGAAGACGSLAGQIGHLLGCSRVVGICGTQEKCLFLTSELGFDAAVNYKTGNVAEQLREACPGGVDVYFDNVGGDISNAVISQMNENSHIILCGQISQYSNDVPYPPPLPPAVEAIRKERNITRERFTVLNYKDKFEPGILQLSQWFKEGKLKVKETMAKGLENMGVAFQSMMTGGNVGKQIVCISEDSSL,0.2466667,-0.6078894763002467,s^(-1),wildtype,SABIO, +train_WT_idx001640,train,kcat,esmc,5,WT,1640,1.1.1.27,Geobacillus stearothermophilus,nadh,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MTSNERILQPFTLPNGTELKNRLLMAPMTTCTGYFDGTVTSELVEYYRARAGSIGTIIVECCFIDDYGLAFPGAIGIDNDEKIAGLAKIAEAIKAQGSKAILQIYHGGRMVDPQLIGGRQPVAPSAIAAPREGAAMPRALSGEEVEGMIAKFGDGVRRAILAGFDGVEIHGANTYLIQQFYSPNSNQRDDEWGGSRDNRARFPLAVLDITHKMARQYADDAFIIGYRFSPEEMEVPGIRFDDTMYLLEKLAARGVDYLHFSVGATLRPSIVDTSDPTPLIEKYCAMRSETLAQVPVMGVGGVVNVADAELGLDHGYDLIAVGRACIAYPDWAARIAAGEELELFIDSTQREALHIPEPLWRFSLVEAMIRDMSMGDAKFKPGMFVETVQDDANELVINVSLENDHIADIELAASPVQTVEFTTSFEEIRERILTANTPHVDAISGATSQSEAVKKAVAKAMLKSSKALAAEEGGNDAAPKSYDVVVVGSGGAGLAAAIQAHDEGASVLIVEKMPTIGGNTIKASAGMNAAETRFQRVKGIQDSKELFYQETLKGGHNKNNPQLLRRFVENAPQAIEWLADRGIMLNDITTTGGMSIDRTHRPRDGSAVGGYLISGLVRNITKRGIDVLLDTSVEEILMSGDEVSGVRLVNDEKEVIEVQTKSIVVATGGFSANSAMVVKYRPDLDGFVTTNHKGATGSGIALLERIGAGTVDMGEIQIHPTVEQQTSYLISESIRGGGAILVNQQGNRFFNEMETRDKVSAAIIALPEHYAYIVFDEHVRAKNKAADEYIAKGFVTSASSPRELAEKLGMDYHAFLATLECYNGAVEKQHDEQFGRTTALRAPINEGPFHAIRIAPGVHHTMGGVTINTDGEVLNVDQQPIRGAYAAGEVVGGIHGGNRIGGNAVADIIIFGTLAGHQAAKRARG,10.0,1.0,s^(-1),wildtype,SABIO, +train_WT_idx001641,train,kcat,esmc,5,WT,1641,1.1.1.27,Geobacillus stearothermophilus,nadh,CCCCCC(O)/C=C/C=O,MTATNKQVILKDYVSGFPTESDFDFTTTTVELRVPEGTNSVLVKNLYLSCDPYMRIRMGKPDPSTAALAQAYTPGQPIQGYGVSRIIESGHPDYKKGDLLWGIVAWEEYSVITPMTHAHFKIQHTDVPLSYYTGLLGMPGMTAYAGFYEVCSPKEGETVYVSAASGAVGQLVGQLAKMMGCYVVGSAGSKEKVDLLKTKFGFDDAFNYKEESDLTAALKRCFPNGIDIYFENVGGKMLDAVLVNMNMHGRIAVCGMISQYNLENQEGVHNLSNIIYKRIRIQGFVVSDFYDKYSKFLEFVLPHIREGKITYVEDVADGLEKAPEALVGLFHGKNVGKQVVVVARE,0.16,-0.7958800173440752,s^(-1),wildtype,SABIO, +train_WT_idx001643,train,kcat,esmc,5,WT,1643,1.1.1.27,Geobacillus stearothermophilus,nadh,N[C@@H](CC1(C(=O)O)C=CC(O)C=C1)C(=O)[O-],MAETLITKPPLSLSFTSLSSMLPSLSLSTANRHLSVTDTIPLPNSNSNATPPLRIAIIGFGNYGQFLAETLISQGHILFAHSRSDHSSAARRLGVSYFTDLHDLCERHPDVVLLCTSILSIENILKTLPFQRLRRNTLFVDVLSVKEFAKTLLLQYLPEDFDILCTHPMFGPQSVSSNHGWRGLRFVYDKVRIGEERLRVSRCESFLEIFVREGCEMVEMSVTDHDKFAAESQFITHTLGRLLGMLKLISTPINTKGYEALLDLAENICGDSFDLYYGLFVYNNNSLEVLERIDLAFEALRKELFSRLHGVVRKQSFEGEAKKVHVFPNCGENDASLDMMRSEDVVVKYEYNSQVSGSVNDGSRLKIGIVGFGNFGQFLGKTMVKQGHTVLAYSRSDYTDEAAKLGVSYFSDLDDLFEEHPEVIILCTSILSTEKVLESLPFQRLKRSTLFVDVLSVKEFPRNLFLQTLPQDFDILCTHPMFGPESGKNGWNNLAFVFDKVRIGMDDRRKSRCNSFLDIFAREGCRMVEMSCAEHDWHAAGSQFITHTVGRLLEKLSLESTPIDTKGYETLLKLVENTAGDSFDLYYGLFLYNPNAMEQLERFHVAFESLKTQLFGRLHSQHSHELAKSSSPKTTKLLTS,84.2,1.9253120914996495,s^(-1),wildtype,SABIO, +train_WT_idx001644,train,kcat,esmc,5,WT,1644,1.1.1.27,Geobacillus stearothermophilus,nadh,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MAETLITKPPLSLSFTSLSSMLPSLSLSTANRHLSVTDTIPLPNSNSNATPPLRIAIIGFGNYGQFLAETLISQGHILFAHSRSDHSSAARRLGVSYFTDLHDLCERHPDVVLLCTSILSIENILKTLPFQRLRRNTLFVDVLSVKEFAKTLLLQYLPEDFDILCTHPMFGPQSVSSNHGWRGLRFVYDKVRIGEERLRVSRCESFLEIFVREGCEMVEMSVTDHDKFAAESQFITHTLGRLLGMLKLISTPINTKGYEALLDLAENICGDSFDLYYGLFVYNNNSLEVLERIDLAFEALRKELFSRLHGVVRKQSFEGEAKKVHVFPNCGENDASLDMMRSEDVVVKYEYNSQVSGSVNDGSRLKIGIVGFGNFGQFLGKTMVKQGHTVLAYSRSDYTDEAAKLGVSYFSDLDDLFEEHPEVIILCTSILSTEKVLESLPFQRLKRSTLFVDVLSVKEFPRNLFLQTLPQDFDILCTHPMFGPESGKNGWNNLAFVFDKVRIGMDDRRKSRCNSFLDIFAREGCRMVEMSCAEHDWHAAGSQFITHTVGRLLEKLSLESTPIDTKGYETLLKLVENTAGDSFDLYYGLFLYNPNAMEQLERFHVAFESLKTQLFGRLHSQHSHELAKSSSPKTTKLLTS,84.2,1.9253120914996495,s^(-1),wildtype,SABIO, +train_WT_idx001647,train,kcat,esmc,5,WT,1647,1.1.1.27,Anas platyrhynchos,nadh,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MNKISQRLLFLFLHFYTIVCFIQNNTQKTFHNVLHNEQIRGKEKAFYRKEKRENIFIGNKMKHLNNMNNTHNNNHYMEKEEQDASNIYKIKEENKNEDICFIAGIGDTNGYGWGIAKELSKRNVKIIFGIWPPVYNIFMKNYKNGKFDNDMIIDKDKKMNILDMLPFDASFDTANDIDEETKNNKRYNMLQNYTIEDVANLIHQKYGKINMLVHSLANAKEVQKDLLNTSRKGYLDALSKSSYSLISLCKYFVNIMKPQSSIISLTYHASQKVVPGYGGGMSSAKAALESDTRVLAYHLGRNYNIRINTISAGPLKSRAATAINKLNNTYENNTNQNKNRNSHDVHNIMNNSGEKEEKKNSASQNYTFIDYAIEYSEKYAPLRQKLLSTDIGSVASFLLSRESRAITGQTIYVDNGLNIMFLPDDIYRNENE,1.62,0.20951501454263097,s^(-1),wildtype,SABIO, +train_WT_idx001648,train,kcat,esmc,5,WT,1648,1.1.1.27,Squalus acanthias,nadh,C/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MGFLSGKRILVTGVASKLSIAYGIAQAMHREGAELAFTYQNDKLKGRVEEFAAQLGSDIVLQCDVAEDASIDTMFAELGKVWPKFDGFVHSIGFAPGDQLDGDYVNAVTREGFKIAHDISSYSFVAMAKACRSMLNPGSALLTLSYLGAERAIPNYNVMGLAKASLEANVRYMANAMGPEGVRVNAISAGPIRTLAASGIKDFRKMLAHCEAVTPIRRTVTIEDVGNSAAFLCSDLSAGISGEVVHVDGGFSIAAMNELELK,0.23,-0.6382721639824072,s^(-1),wildtype,SABIO, +train_WT_idx001649,train,kcat,esmc,5,WT,1649,1.1.1.27,Gallus gallus,pyruvate,C=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MRIYVCVKQVPDTSGKVAVNPDGTLNRASMAAIINPDDMSAIEQALKLKDETGCQVTALTMGPPPAEGMLREIIAMGADDGVLISAREFGGSDTFATSQIISAAIHKLGLSNEDMIFCGRQAIDGDTAQVGPQIAEKLSIPQVTYGAGIKKSGDLVLVKRMLEDGYMMIEVETPCLITCIQDKAVKPRYMTLNGIMECYSKPLLVLDYEALKDEPLIELDTIGLKGSPTNIFKSFTPPQKGVGVMLQGTDKEKVEDLVDKLMQKHVI,4.5,0.6532125137753437,s^(-1),wildtype,SABIO, +train_WT_idx001650,train,kcat,esmc,5,WT,1650,1.1.1.27,Bos taurus,pyruvate,C=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MAFNSADINSFRDIWVFCEQREGKLINTDFELISEGRKLADERGSKLVGILLGHEVEEIAKELGGYGADKVIVCDHPELKFYTTDAYAKVLCDVVMEEKPEVILIGATNIGRDLGPRCAARLHTGLTADCTHLDIDMNKYVDFLSTSSTLDISSMTFPMEDTNLKMTRPAFGGHLMATIICPRFRPCMSTVRPGVMKKAEFSQEMAQACQVVTRHVNLSDEDLKTKVINIVKETKKIVDLIGAEIIVSVGRGISKDVQGGIALAEKLADAFGNGVVGGSRAVIDSGWLPADHQVGQTGKTVHPKVYVALGISGAIQHKAGMQDSELIIAVNKDETAPIFDCADYGITGDLFKIVPMMIDAIKEGKNA,4.5,0.6532125137753437,s^(-1),wildtype,SABIO, +train_WT_idx001651,train,kcat,esmc,5,WT,1651,1.1.1.27,Geobacillus stearothermophilus,2-oxoglutarate,C=CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MFLLKIKKERMKRMDFSLTREQEMLKKLARQFAEIELEPVAEEIDREHVFPAENFKKMAEIGLTGIGIPKEFGGSGGGTLEKVIAVSEFGKKCMASASILSIHLIAPQAIYKYGTKEQKETYLPRLTKGGELGAFALTEPNAGSDAGAVKTTAILDSQTNEYVLNGTKCFISGGGRAGVLVIFALTEPKKGLKGMSAIIVEKGTPGFSIGKVESKMGIAGSETAELIFEDCRVPAANLLGKEGKGFKIAMEALDGARIGVGAQAIGIAEGAIDLSVKYVHERIQFGKPIANLQGIQWYIADMATKTAAARALVEFAAYLEDAGKPFTKESAMCKLNASENARFVTNLALQIHGGYGYMKDYPLERMYRDAKITEIYEGTSEIHKVVIAREVMKR,4.5,0.6532125137753437,s^(-1),wildtype,SABIO, +train_WT_idx001652,train,kcat,esmc,5,WT,1652,1.1.1.27,Geobacillus stearothermophilus,2-oxoadipate,CCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MRIYVCVKQVPDTSGKVAVNPDGTLNRASMAAIINPDDMSAIEQALKLKDETGCQVTALTMGPPPAEGMLREIIAMGADDGVLISAREFGGSDTFATSQIISAAIHKLGLSNEDMIFCGRQAIDGDTAQVGPQIAEKLSIPQVTYGAGIKKSGDLVLVKRMLEDGYMMIEVETPCLITCIQDKAVKPRYMTLNGIMECYSKPLLVLDYEALKDEPLIELDTIGLKGSPTNIFKSFTPPQKGVGVMLQGTDKEKVEDLVDKLMQKHVI,2.0,0.3010299956639812,s^(-1),wildtype,SABIO, +train_WT_idx001653,train,kcat,esmc,5,WT,1653,1.1.1.27,Homo sapiens,pyruvate,CCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MAFNSADINSFRDIWVFCEQREGKLINTDFELISEGRKLADERGSKLVGILLGHEVEEIAKELGGYGADKVIVCDHPELKFYTTDAYAKVLCDVVMEEKPEVILIGATNIGRDLGPRCAARLHTGLTADCTHLDIDMNKYVDFLSTSSTLDISSMTFPMEDTNLKMTRPAFGGHLMATIICPRFRPCMSTVRPGVMKKAEFSQEMAQACQVVTRHVNLSDEDLKTKVINIVKETKKIVDLIGAEIIVSVGRGISKDVQGGIALAEKLADAFGNGVVGGSRAVIDSGWLPADHQVGQTGKTVHPKVYVALGISGAIQHKAGMQDSELIIAVNKDETAPIFDCADYGITGDLFKIVPMMIDAIKEGKNA,2.0,0.3010299956639812,s^(-1),wildtype,SABIO, +train_WT_idx001654,train,kcat,esmc,5,WT,1654,1.1.1.27,Homo sapiens,pyruvate,CCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MFLLKIKKERMKRMDFSLTREQEMLKKLARQFAEIELEPVAEEIDREHVFPAENFKKMAEIGLTGIGIPKEFGGSGGGTLEKVIAVSEFGKKCMASASILSIHLIAPQAIYKYGTKEQKETYLPRLTKGGELGAFALTEPNAGSDAGAVKTTAILDSQTNEYVLNGTKCFISGGGRAGVLVIFALTEPKKGLKGMSAIIVEKGTPGFSIGKVESKMGIAGSETAELIFEDCRVPAANLLGKEGKGFKIAMEALDGARIGVGAQAIGIAEGAIDLSVKYVHERIQFGKPIANLQGIQWYIADMATKTAAARALVEFAAYLEDAGKPFTKESAMCKLNASENARFVTNLALQIHGGYGYMKDYPLERMYRDAKITEIYEGTSEIHKVVIAREVMKR,2.0,0.3010299956639812,s^(-1),wildtype,SABIO, +train_WT_idx001656,train,kcat,esmc,5,WT,1656,1.1.1.27,Enterococcus faecalis,co2+,[Fe+3].c1cc[cH-]c1.c1cc[cH-]c1,MAFNSADINSFRDIWVFCEQREGKLINTDFELISEGRKLADERGSKLVGILLGHEVEEIAKELGGYGADKVIVCDHPELKFYTTDAYAKVLCDVVMEEKPEVILIGATNIGRDLGPRCAARLHTGLTADCTHLDIDMNKYVDFLSTSSTLDISSMTFPMEDTNLKMTRPAFGGHLMATIICPRFRPCMSTVRPGVMKKAEFSQEMAQACQVVTRHVNLSDEDLKTKVINIVKETKKIVDLIGAEIIVSVGRGISKDVQGGIALAEKLADAFGNGVVGGSRAVIDSGWLPADHQVGQTGKTVHPKVYVALGISGAIQHKAGMQDSELIIAVNKDETAPIFDCADYGITGDLFKIVPMMIDAIKEGKNA,3.5,0.5440680443502757,s^(-1),wildtype,SABIO, +train_WT_idx001659,train,kcat,esmc,5,WT,1659,1.1.1.27,Toxoplasma gondii,pyruvate,C=C(O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)[C@@H]1N=C(C)O)C(=O)O,MNHSLKPWNTFGIDHNAQHIVCAEDEQQLLNAWQYATAEGQPVLILGEGSNVLFLEDYRGTVIINRIKGIEIHDEPDAWYLHVGAGENWHRLVKYTLQEGMPGLENLALIPGCVGSSPIQNIGAYGVELQRVCAYVDSVELATGKQVRLTAKECRFGYRDSIFKHEYQDRFAIVAVGLRLPKEWQPVLTYGDLTRLDPTTVTPQQVFNAVCHMRTTKLPDPKVNGNAGSFFKNPVVSAETAKALLSQFPTAPNYPQADGSVKLAAGWLIDQCQLKGMQIGGAAVHRQQALVLINEDNAKSEDVVQLAHHVRQKVGEKFNVWLEPEVRFIGASGEVSAVETIS,62.0,1.792391689498254,s^(-1),wildtype,SABIO, +train_WT_idx001660,train,kcat,esmc,5,WT,1660,1.1.1.27,Toxoplasma gondii,pyruvate,[Rb+],MNHSLKPWNTFGIDHNAQHIVCAEDEQQLLNAWQYATAEGQPVLILGEGSNVLFLEDYRGTVIINRIKGIEIHDEPDAWYLHVGAGENWHRLVKYTLQEGMPGLENLALIPGCVGSSPIQNIGAYGVELQRVCAYVDSVELATGKQVRLTAKECRFGYRDSIFKHEYQDRFAIVAVGLRLPKEWQPVLTYGDLTRLDPTTVTPQQVFNAVCHMRTTKLPDPKVNGNAGSFFKNPVVSAETAKALLSQFPTAPNYPQADGSVKLAAGWLIDQCQLKGMQIGGAAVHRQQALVLINEDNAKSEDVVQLAHHVRQKVGEKFNVWLEPEVRFIGASGEVSAVETIS,26.0,1.414973347970818,s^(-1),wildtype,SABIO, +train_WT_idx001661,train,kcat,esmc,5,WT,1661,1.1.1.27,Toxoplasma gondii,pyruvate,[Na+],MNHSLKPWNTFGIDHNAQHIVCAEDEQQLLNAWQYATAEGQPVLILGEGSNVLFLEDYRGTVIINRIKGIEIHDEPDAWYLHVGAGENWHRLVKYTLQEGMPGLENLALIPGCVGSSPIQNIGAYGVELQRVCAYVDSVELATGKQVRLTAKECRFGYRDSIFKHEYQDRFAIVAVGLRLPKEWQPVLTYGDLTRLDPTTVTPQQVFNAVCHMRTTKLPDPKVNGNAGSFFKNPVVSAETAKALLSQFPTAPNYPQADGSVKLAAGWLIDQCQLKGMQIGGAAVHRQQALVLINEDNAKSEDVVQLAHHVRQKVGEKFNVWLEPEVRFIGASGEVSAVETIS,4.0,0.6020599913279624,s^(-1),wildtype,SABIO, +train_WT_idx001662,train,kcat,esmc,5,WT,1662,1.1.1.27,Toxoplasma gondii,pyruvate,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MNHSLKPWNTFGIDHNAQHIVCAEDEQQLLNAWQYATAEGQPVLILGEGSNVLFLEDYRGTVIINRIKGIEIHDEPDAWYLHVGAGENWHRLVKYTLQEGMPGLENLALIPGCVGSSPIQNIGAYGVELQRVCAYVDSVELATGKQVRLTAKECRFGYRDSIFKHEYQDRFAIVAVGLRLPKEWQPVLTYGDLTRLDPTTVTPQQVFNAVCHMRTTKLPDPKVNGNAGSFFKNPVVSAETAKALLSQFPTAPNYPQADGSVKLAAGWLIDQCQLKGMQIGGAAVHRQQALVLINEDNAKSEDVVQLAHHVRQKVGEKFNVWLEPEVRFIGASGEVSAVETIS,36.0,1.5563025007672873,s^(-1),wildtype,SABIO, +train_WT_idx001663,train,kcat,esmc,5,WT,1663,1.1.1.27,Toxoplasma gondii,pyruvate,O=C1O[C@H]([C@@H](O)CO)[C@H](O)[C@@H]1O,MLRSLLLRRSVGHSLGTLSPSSSTIRSSFSPHRTLCTTGQTLTPPPPPPPRPPPPPPATASEAQFRKYAGYAALAIFSGVATYFSFPFPENAKHKKAQIFRYAPLPEDLHTVSNWSGTHEVQTRNFNQPENLADLEALVKESHEKKLRIRPVGSGLSPNGIGLSRSGMVNLALMDKVLEVDKEKKRVTVQAGIRVQQLVDAIKDYGLTLQNFASIREQQIGGIIQVGAHGTGARLPPIDEQVISMKLVTPAKGTIELSREKDPELFHLARCGLGGLGVVAEVTLQCVARHELVEHTYVSNLQEIKKNHKKLLSANKHVKYLYIPYTDTVVVVTCNPVSKWSGPPKDKPKYTTDEAVQHVRDLYRESIVKYRVQDSGKKSPDSSEPDIQELSFTELRDKLLALDPLNDVHVAKVNQAEAEFWKKSEGYRVGWSDEILGFDCGGQQWVSESCFPAGTLANPSMKDLEYIEELKKLIEKEAIPAPAPIEQRWTARSKSPISPAFSTSEDDIFSWVGIIMYLPTADPRQRKDITDEFFHYRHLTQKQLWDQFSAYEHWAKIEIPKDKEELEALQARIRKRFPVDAYNKARRELDPNRILSNNMVEKLFPVSTTA,4.0,0.6020599913279624,s^(-1),wildtype,SABIO, +train_WT_idx001664,train,kcat,esmc,5,WT,1664,1.1.1.27,Toxoplasma gondii,pyruvate,O=C1O[C@H]([C@@H](O)CO)[C@@H](O)[C@@H]1O,MLRSLLLRRSVGHSLGTLSPSSSTIRSSFSPHRTLCTTGQTLTPPPPPPPRPPPPPPATASEAQFRKYAGYAALAIFSGVATYFSFPFPENAKHKKAQIFRYAPLPEDLHTVSNWSGTHEVQTRNFNQPENLADLEALVKESHEKKLRIRPVGSGLSPNGIGLSRSGMVNLALMDKVLEVDKEKKRVTVQAGIRVQQLVDAIKDYGLTLQNFASIREQQIGGIIQVGAHGTGARLPPIDEQVISMKLVTPAKGTIELSREKDPELFHLARCGLGGLGVVAEVTLQCVARHELVEHTYVSNLQEIKKNHKKLLSANKHVKYLYIPYTDTVVVVTCNPVSKWSGPPKDKPKYTTDEAVQHVRDLYRESIVKYRVQDSGKKSPDSSEPDIQELSFTELRDKLLALDPLNDVHVAKVNQAEAEFWKKSEGYRVGWSDEILGFDCGGQQWVSESCFPAGTLANPSMKDLEYIEELKKLIEKEAIPAPAPIEQRWTARSKSPISPAFSTSEDDIFSWVGIIMYLPTADPRQRKDITDEFFHYRHLTQKQLWDQFSAYEHWAKIEIPKDKEELEALQARIRKRFPVDAYNKARRELDPNRILSNNMVEKLFPVSTTA,142.5,2.153814864344529,s^(-1),wildtype,SABIO, +train_WT_idx001666,train,kcat,esmc,5,WT,1666,1.1.1.27,Toxoplasma gondii,pyruvate,C=Cc1c2[nH]c(c1C)Cc1[nH]c(c(CCC(=O)O)c1C)Cc1[nH]c(c(C)c1CCC(=O)O)Cc1[nH]c(c(C)c1C=C)C2,MHHMPRTTGMNVAVVGGGISGLAVAHHLRSRGTDAVLLESSARLGGAVGTHALAGYLVEQGPNSFLDREPATRALAAALNLEGRIRAADPAAKRRYVYTRGRLRSVPASPPAFLASDILPLGARLRVAGELFSRRAPEGVDESLAAFGRRHLGHRATQVLLDAVQTGIYAGDVEQLSVAATFPMLVKMEREHRSLILGAIRAQKAQRQAALPAGTAPKLSGALSTFDGGLQVLIDALAASLGDAAHVGARVEGLAREDGGWRLIIEEHGRRAELSVAQVVLAAPAHATAKLLRPLDDALAALVAGIAYAPIAVVHLGFDAGTLPAPDGFGFLVPAEEQRRMLGAIHASTTFPFRAEGGRVLYSCMVGGARQPGLVEQDEDALAALAREELKALAGVTARPSFTRVFRWPLGIPQYNLGHLERVAAIDAALQRLPGLHLIGNAYKGVGLNDCIRNAAQLADALVAGNTSHAP,0.403333335,-0.3943358826086071,s^(-1),wildtype,SABIO, +train_WT_idx001667,train,kcat,esmc,5,WT,1667,1.1.1.27,Toxoplasma gondii,pyruvate,C=CC1=C(C)/C(=C/c2[nH]c(Cc3[nH]c(/C=C4\N=C(O)C(C)=C4C=C)c(C)c3CCC(=O)O)c(CCC(=O)O)c2C)N=C1O,MTDWSRRRFLQTGAALGIAGTLPQTTTEVSAASPTLEKFVQPLPIPSVREPDGQRDGADAYEIAVTEFTQQLHPDLPETTVWGFDGSYPGPTIEADAGSPVHVRFDNSGLPSEHLFPVDDRLGGTTAENHPGYDGPVPEVRTVTHFHGLELDPANDGQSDMWTSPGGVEGPRFDSAWQELPMEQGRTTSTYHDHTLGITRLNAYAGLLGLYSITTDAERELGLPSGDYDIPLLLQDKEFNDDGSLHYPEEFVSAFLGDTAVVNGAVWPYVEVEPRRYRFRILNGANHRSFDLQLESESGSGVPTMYQFAPGHGFLESVVPIGPNGDLDSLLLTPFERGELVVDFSDHAGETLTLANGADMGPELTDLVEFRVSDPSTPPEDASADPTSLSLPTPASYDESDARVTREMTLGTEVRNGLITHTLNGHVFGDEDAPVYPQLGATEIWELQNESGGRHPIHLHLVTFRVIGRGPDGTQPPDPNELGPKDTVRVDPGERVRILVTFEGYTGQFPWHCHMLEHEDNKMMIPFVVENPVADYANEENVVDATGLTDAVGDWRNETLETEVLLEVIDQWRSGDEVA,29.0,1.462397997898956,s^(-1),wildtype,SABIO, +train_WT_idx001668,train,kcat,esmc,5,WT,1668,1.1.1.27,Toxoplasma gondii,nadh,O=C([O-])/C=C/C(=O)[O-],MKKMNLAVCIATLMGTAGLMGTAVAADNLAEFHVQNQECDSCHTPDGELSNDSLTYENTQCVSCHGTLAEVAETTKHEHYNAHASHFPGEVACTSCHSAHEKSMVYCDSCHSFDFNMPYAKKWLRDEPTIAELAKDKSERQAALASAPHDTVDVVVVGSGGAGFSAAISATDSGAKVILIEKEPVIGGNAKLAAGGMNAAWTDQQKAKKITDSPELMFEDTMKGGQNINDPALVKVLSSHSKDSVDWMTAMGADLTDVGMMGGASVNRAHRPTGGAGVGAHVVQVLYDNAVKRNIDLRMNTRGIEVLKDDKGTVKGILVKGMYKGYYWVKADAVILATGGFAKNNERVAKLDPSLKGFISTNQPGAVGDGLDVAENAGGALKDMQYIQAHPTLSVKGGVMVTEAVRGNGAILVNREGKRFVNEITTRDKASAAILAQTGKSAYLIFDDSVRKSLSKIDKYIGLGVAPTADSLVKLGKMEGIDGKALTETVARYNSLVSSGKDTDFERPNLPRALNEGNYYAIEVTPGVHHTMGGVMIDTKAEVMNAKKQVIPGLYGAGEVTGGVHGANRLGGNAISDIITFGRLAGEEAAKYSKKN,658.0,2.8182258936139557,s^(-1),wildtype,SABIO, +train_WT_idx001669,train,kcat,esmc,5,WT,1669,1.1.1.27,Toxoplasma gondii,nadh,O=C([O-])CCC(=O)[O-],MKKMNLAVCIATLMGTAGLMGTAVAADNLAEFHVQNQECDSCHTPDGELSNDSLTYENTQCVSCHGTLAEVAETTKHEHYNAHASHFPGEVACTSCHSAHEKSMVYCDSCHSFDFNMPYAKKWLRDEPTIAELAKDKSERQAALASAPHDTVDVVVVGSGGAGFSAAISATDSGAKVILIEKEPVIGGNAKLAAGGMNAAWTDQQKAKKITDSPELMFEDTMKGGQNINDPALVKVLSSHSKDSVDWMTAMGADLTDVGMMGGASVNRAHRPTGGAGVGAHVVQVLYDNAVKRNIDLRMNTRGIEVLKDDKGTVKGILVKGMYKGYYWVKADAVILATGGFAKNNERVAKLDPSLKGFISTNQPGAVGDGLDVAENAGGALKDMQYIQAHPTLSVKGGVMVTEAVRGNGAILVNREGKRFVNEITTRDKASAAILAQTGKSAYLIFDDSVRKSLSKIDKYIGLGVAPTADSLVKLGKMEGIDGKALTETVARYNSLVSSGKDTDFERPNLPRALNEGNYYAIEVTPGVHHTMGGVMIDTKAEVMNAKKQVIPGLYGAGEVTGGVHGANRLGGNAISDIITFGRLAGEEAAKYSKKN,0.6,-0.22184874961635637,s^(-1),wildtype,SABIO, +train_WT_idx001670,train,kcat,esmc,5,WT,1670,1.1.1.27,Toxoplasma gondii,nadh,O=C([O-])CCC(=O)[O-],MQTFQADLAIVGAGGAGLRAAIAAAQANPNAKIALISKVYPMRSHTVAAEGGSAAVAQDHDSFEYHFHDTVAGGDWLCEQDVVDYFVHHCPTEMTQLELWGCPWSRRPDGSVNVRRFGGMKIERTWFAADKTGFHMLHTLFQTSLQFPQIQRFDEHFVLDILVDDGHVRGLVAMNMMEGTLVQIRANAVVMATGGAGRVYRYNTNGGIVTGDGMGMALSHGVPLRDMEFVQYHPTGLPGSGILMTEGCRGEGGILVNKNGYRYLQDYGMGPETPLGEPKNKYMELGPRDKVSQAFWHEWRKGNTISTPRGDVVYLDLRHLGEKKLHERLPFICELAKAYVGVDPVKEPIPVRPTAHYTMGGIETDQNCETRIKGLFAVGECSSVGLHGANRLGSNSLAELVVFGRLAGEQATERAATAGNGNEAAIEAQAAGVEQRLKDLVNQDGGENWAKIRDEMGLAMEEGCGIYRTPELMQKTIDKLAELQERFKRVRITDTSSVFNTDLLYTIELGHGLNVAECMAHSAMARKESRGAHQRLDEGCTERDDVNFLKHTLAFRDADGTTRLEYSDVKITTLPPAKRVYGGEADAADKAEAANKKEKANG,514.5,2.7113853790984517,s^(-1),wildtype,SABIO, +train_WT_idx001671,train,kcat,esmc,5,WT,1671,1.1.1.27,Toxoplasma gondii,nadh,O=C([O-])/C=C/C(=O)[O-],ADNLAEFHVQNQECDSCHTPDGELSNDSLTYENTQCVSCHGTLEEVAETTKHEHYNAHASHFPGEVACTSCHSAHEKSMVYCDSCHSFDFNMPYAKKWQRDEPTIAELAKDKSERQAALASAPHDTVDVVVVGSGGAGFSAAISATDSGAKVILIEKEPVIGGNAKLAAGGMNAAWTDQQKAKKITDSPELMFEDTMKGGQNINDPALVKVLSSHSKDSVDWMTAMGADLTDVGMMGGASVNRAHRPTGGAGVGAHVVQVLYDNAVKRNIDLRMNTRGIEVLKDDKGTVKGILVKGMYKGYYWVKADAVILATGGFAKNNERVAKLDPSLKGFISTNQPGAVGDGLDVAENAGGALKDMQYIQAHPTLSVKGGVMVTEAVRGNGAILVNREGKRFVNEITTRDKASAAILAQTGKSAYLIFDDSVRKSLSKIDKYIGLGVAPTADSLVKLGKMEGIDGKALTETVARYNSLVSSGKDTDFERPNLPRALNEGNYYAIEVTPGVHHTMGGVMIDTKAEVMNAKKQVIPGLYGAGEVTGGVHGANRLGGNAISDIITFGRLAGEEAAKYSKKN,658.0,2.8182258936139557,s^(-1),wildtype,SABIO, +train_WT_idx001673,train,kcat,esmc,5,WT,1673,1.1.1.27,Toxoplasma gondii,nad+,O=C([O-])/C=C/C(=O)[O-],MLRGSTSVCRSLELVTQAARYASAATAAAPTGKRIKTFEIYRFNPEEPGAKPKLQKFDVDLDKCGTMVLDALIKIKNEVDPTLTFRRSCREGICGSCAMNIAGENTLACICNIDQNTSKTTKIYPLPHMFVIKDLVPDMNLFYAQYASIQPWLQKKTKINLGEKQQYQSIKEQEKLDGLYECILCACCSASCPSYWWNADKYLGPAVLMQAYRWIIDSRDDSAAERLARMQDGFSAFKCHTIMNCTKTCPKHLNPARAIGEIKMLLTKMKTKPAPLPTPANF,100.0,2.0,s^(-1),wildtype,SABIO, +train_WT_idx001674,train,kcat,esmc,5,WT,1674,1.1.1.27,Toxoplasma gondii,3-hydroxypyruvate,O=C([O-])/C=C/C(=O)[O-],MLNAARGLAIRLSTRRALSYSGPCCAAKTSNIAEYKVVDHAFDAVVVGAGGAGLRAAMGLSEGGLKTAVITKLFPTRSHTVAAQGGVNAALGNMNPDDWRWHFYDTVKGSDWLGDQDAIHYMTREAVRAVIELENYGMPFSRTADGKIYQRAFGGQSNDFGRGGQAHRTCCVADRTGHSMLHTLYGSSLQYNCQYFIEFFALDLIMDKGACVGVVAMDLEDGTIHRFRSKNTVLATGGYGRAFFSCTSAHTCTGDGTALATRAGIGNSDMEFVQFHPTGIYGAGCLITEGSRGEGGFLVNSKGERFMERYAPNAKDLASRDVVSRAMTVEIMEGRGVGPEKDHIYLQLHHLPVEQLLTRLPGISETAKIFAGVDVAKEPIPVIPTVHYNMGGVPTNYMGQVLKYTRAKGDQLVPGLYAAGEAAAHSVHGANRLGANSLLDLVIFGRACALSILKNTKPGETPPDLPANAGEASIANLDKMRHANGDIPTAELRLQMQKTMQKHAAVFRRGDILAEGVEKMKGLYKDLKHLKTTDRGLVWNSDLIETLELQNLMLNAMQTIVAAENRKESRGAHARDDFPNRIDEYDYSKPLEGQVKKPIDQHWRKHSIIYQEPETGKVTLDYRPVIDKTLDKSETDWVPPKVRSY,100.0,2.0,s^(-1),wildtype,SABIO, +train_WT_idx001675,train,kcat,esmc,5,WT,1675,1.1.1.27,Toxoplasma gondii,2-oxobutyrate,O=C([O-])/C=C/C(=O)[O-],MLSAVRRAIPLSARILRTSLIQRCAGATSAAVTGAAPPQFDPIAAEKGFKPLHSHGTLFKIERYFAAAMVPLIPAAYFIHGREMDLCLALALTLHVHWGVWGVVNDYGRPFVLGDTLAAAVRVGAYIFTACLLAGLLYFNEHDVGLTRAFEMVWEL,100.0,2.0,s^(-1),wildtype,SABIO, +train_WT_idx001676,train,kcat,esmc,5,WT,1676,1.1.1.27,Toxoplasma gondii,phenylpyruvate,O=C(O)[C@@H]1CC(O)=NC(O)=N1,MISKLKPQFMFLPKKHILSYCRKDVLNLFEQKFYYTSKRKESNNMKNESLLRLINYNRYYNKIDSNNYYNGGKILSNDRQYIYSPLCEYKKKINDISSYVSVPFKINIRNLGTSNFVNNKKDVLDNDYIYENIKKEKSKHKKIIFLLFVSLFGLYGFFESYNPEFFLYDIFLKFCLKYIDGEICHDLFLLLGKYNILPYDTSNDSIYACTNIKHLDFINPFGVAAGFDKNGVCIDSILKLGFSFIEIGTITPRGQTGNAKPRIFRDVESRSIINSCGFNNMGCDKVTENLILFRKRQEEDKLLSKHIVGVSIGKNKDTVNIVDDLKYCINKIGRYADYIAINVSSPNTPGLRDNQEAGKLKNIILSVKEEIDNLEKNNIMNDESTYNEDNKIVEKKNNFNKNNSHMMKDAKDNFLWFNTTKKKPLVFVKLAPDLNQEQKKEIADVLLETNIDGMIISNTTTQINDIKSFENKKGGVSGAKLKDISTKFICEMYNYTNKQIPIIASGGIFSGLDALEKIEAGASVCQLYSCLVFNGMKSAVQIKRELNHLLYQRGYYNLKEAIGRKHSKS,7.8,0.8920946026904804,s^(-1),wildtype,SABIO, +train_WT_idx001677,train,kcat,esmc,5,WT,1677,1.1.1.27,Toxoplasma gondii,phenylpyruvate,O=C(O)[C@@H]1CC(O)=NC(O)=N1,MFRPSIKFKQSTLSIIARRLKSSAQHQPLRSSFVPSPIVFVAGLAVAAVGGYYCLDSRSAIHEYVLCPLIRTFTDAESGHKLGIFFMKYGLSPRLLDDGKNDQSDVLGVQVFGHKLKNPIGLAAGLDKDGEAIESLFNCGFSYVEIGSITPEPQPGNPQPRFFRLPKDDAVINRYGFNSSGHFNVLATLKLRFNKLLNKFGTSHSSEQHPFSNAFQQGKLLGINLGKNKFGDEVNDYVKGVERLGPYADVLVINVSSPNTPGLRDLQSEAKLTNLLTTVVKERNVLGKNLLGNKPPVLVKVAPDLTEPEIESIANSAKEAKVDGIIISNTTIQRPVDRLLTTDKQLINQAGGLSGKPLKPLSLKALRTLRKYTKDSDLVLIGCGGISNGKDALEFGKAGATFIELYTAFAYKGPGLVGKIRDELAEELRKEGKTWEQIIGSDDK,2.1,0.3222192947339193,s^(-1),wildtype,SABIO, +train_WT_idx001678,train,kcat,esmc,5,WT,1678,1.1.1.27,Toxoplasma gondii,l-lactate,CC1=CC(=O)c2ccccc2C1=O,MDISVEFSGHKLANVLMNASGIHCMTIKEMDELAASQAGAFVAKTATPNPRQGNEEPRYFDTPLGSINSMGLPNLGIDYYLDYQIARQKEFPEELRFLSVSGMNYEENIAILKKVQESEYTGVTEFNLSCPNLPGKPQIAYDFELTEKLLTEVFQFFTKPLGVKLPPFFDIAHFDAMAEILNKFPLVYVNSINSIGNGLYIDSDKEEVVIKPKGGFGGLGGEYVKPTALANVRAFAQRLKPEIKIIGTGGITCGKDVFEHLLCGATLVQVGTQLHQEGPQVFERLAKELQEIMAAKGYESIEEFRGKLKEM,55.0,1.7403626894942439,s^(-1),wildtype,SABIO, +train_WT_idx001679,train,kcat,esmc,5,WT,1679,1.1.1.27,Toxoplasma gondii,l-lactate,O=C(O)c1cc([O-])nc(O)n1,MDISVEFSGHKLANVLMNASGIHCMTIKEMDELAASQAGAFVAKTATPNPRQGNEEPRYFDTPLGSINSMGLPNLGIDYYLDYQIARQKEFPEELRFLSVSGMNYEENIAILKKVQESEYTGVTEFNLSCPNLPGKPQIAYDFELTEKLLTEVFQFFTKPLGVKLPPFFDIAHFDAMAEILNKFPLVYVNSINSIGNGLYIDSDKEEVVIKPKGGFGGLGGEYVKPTALANVRAFAQRLKPEIKIIGTGGITCGKDVFEHLLCGATLVQVGTQLHQEGPQVFERLAKELQEIMAAKGYESIEEFRGKLKEM,55.0,1.7403626894942439,s^(-1),wildtype,SABIO, +train_WT_idx001680,train,kcat,esmc,5,WT,1680,1.1.1.27,Toxoplasma gondii,l-lactate,O=C(O)[C@@H]1CC(O)=NC(O)=N1,MAWRQLKKRAQDAMVILGGGGLLFASYLTATGDEHFYAELLMPSLQRLLDPETAHRLAVRFTSLGLLPRTTFQDSDMLEVRVLGHKFRNPVGIAAGFDKHGEAVDGLYKMGFGFVEIGSVTPEPQEGNPRPRVFRLPEDQAIINRYGFNSHGLSVVEHRLRARQQTQARLTEDGLPLGINLGKNKTSVDAASDYAEGVRVLGPLADYLVVNVSSPNTAGLRSLQGKAELRRLLTKVLQERDALKVAHKPAVLVKIAPDLTAQDKEDIASVVRELGIDGLIVTNSTVSRPASLQGALRSEPGGLSGKPLRDLSTQTIREMYALTQGRVPIVGVGGVSSGQDALEKIRAGASLVQLYTALTYRGPPVVGGVKRELEALLKEQGFARVTDAIGADHRR,44.2,1.6454222693490919,s^(-1),wildtype,SABIO, +train_WT_idx001681,train,kcat,esmc,5,WT,1681,1.1.1.27,Toxoplasma gondii,l-lactate,O=C(O)[C@@H]1CC(O)=NC(O)=N1,MHSRPLPTLGRHAARSVLNSPNFFIGNRAYPLKSSVGAKAILYTAGILGGAFAGYYLFNARSAIHEYLLCPILRLATPDAENGHRAGIFCLKWGLAPKLLFDEDDEVLHVNVFGTKMTNPIGCAAGLDKDAEAIDGIMQGGFGYMEIGSVTPLPQPGNPKPRFFRLPQDDAVINRYGFNSSGHDAVYSNLSKRVTSFLKSYFAKDNEIDKLSLYKNKLLAINLGKNKTGDEVKDYLKGVEKFQSHADVLVINVSSPNTPGLRDLQNESKLTDLLSQIVQKRNSLIQNGNVLGAKTHKPPVLVKIAPDLTEPELESIAVAAKKSKVDGIIVSNTTIQRPDSLVTRDEALKSQTGGLSGKPLKPFALKALKTVYKYTKDSELVLVGCGGISSGQDAIEFAKAGATFVQLYTSYAYKGPGLIAHIKDEVTEELKKEGKTWNQIIGEDSK,2.5,0.3979400086720376,s^(-1),wildtype,SABIO, +train_WT_idx001682,train,kcat,esmc,5,WT,1682,1.1.1.27,Toxoplasma gondii,3-acetylpyridine-adenine dinucleotide,O=C(O)[C@@H]1CC(O)=NC(O)=N1,MYQRSLFRGVAQGLKRSSVRFQSTSSGSSNGNFFLRHWKLLSVIGSFTAGVAIYDMSDVRSFIHGRIEMPLFHAFTTPEFSHRVAILAASWGITPKDRVADDPSLAVEVWGKKFCNPIGLAAGFDKQADAISGLLNFGFSYLEIGSVTPKPQPGNPKPRYFRLKPDLSVINRYGFNSIGHDAILAKIQKRVRKYIAKTSPQLLKQFDANPASCTDPAVLGVPRSLIPNKFLGINLGKNKNGNEIEDYVEGVRTFGNFADILVINVSSPNTPGLRNLQKKSALSTLLTAVVSERNKLNSPHPPVLVKIAPDLNEEELTDIADVLKKCKIDGVIVGNTTVQRPKTLKSTSHVEETGGLSGPPLKPIALNTLRTLRKHLSSDIPIIGCGGISSGKDAIEYARAGATMVQVYTALGYDGPVIAHKIKQEILAELKGKRWVDIIGKEE,1.0,0.0,s^(-1),wildtype,SABIO, +train_WT_idx001683,train,kcat,esmc,5,WT,1683,1.1.1.27,Plasmodium berghei,nadh,CC1=CC(=O)c2ccccc2C1=O,MKTLILFSTRDGQTREIASYLASELKELGIQADVANVHRIEEPQWENYDRVVIGASIRYGHYHSAFQEFVKKHATRLNSMPSAFYSVNLVARKPEKRTPQTNSYARKFLMNSQWRPDRCAVIAGALRYPRYRWYDRFMIKLIMKMSGGETDTRKEVVYTDWEQVANFAREIAHLTDKPTLK,0.2811667,-0.5510361163073274,s^(-1),wildtype,SABIO, +train_WT_idx001684,train,kcat,esmc,5,WT,1684,1.1.1.27,Plasmodium falciparum,3-hydroxypyruvate,CCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MAATLLARACGLVRGAPWPWGWRRLHTVYQSVELPETHQMLRQTCRDFAEKELFPIAAQVDKEHRFPAAQVKKMGELGLMAMNVPEELSGAGLDYLAYSIAMEEISRGCASTGVIMSVNNSLYLGPILKFGTKEQKQQWVAPFTSGDKIGCFALSEPGNGSDAGAAATTARADGDSWVLSGTKAWITNAWEASAVVVFASTDRSLHNKGISAFLVPMPTPGLTLGKKEDKLGIRASSTANLIFEDRRIPKDSLLGEPGLGFKIAMQTLDTGRIGIASQALGIAQAALDCAVTYAENRSAFGAPLTKLQAIQFKLADMALALESARLLTWRAAMLKDNKKPFTKEAAMAKLAASEAATAITHQAMQILGGMGYVKEMPAERHYRDARITEIYEGTSEIQRLVVAGHLLKSYRS,1.35,0.13033376849500614,s^(-1),wildtype,SABIO, +train_WT_idx001685,train,kcat,esmc,5,WT,1685,1.1.1.27,Homo sapiens,pyruvate,COS(=O)(=O)[O-].C[n+]1c2ccccc2nc2ccccc21,MAAALLARAGGSLGRALRARDWRRLHTVYQSVELPETHQMLRQTCRDFAEKELVPIAAQLDKEHLFPTSQVKKMGELGLLAMDVPEELSGAGLDYLAYSIALEEISRGCASTGVIMSVNNSLYLGPILKFGSSQQKQQWITPFTNGDKIGCFALSEPGNGSDAGAASTTAREEGDSWVLNGTKAWITNSWEASATVVFASTDRSRQNKGISAFLVPMPTPGLTLGKKEDKLGIRASSTANLIFEDCRIPKENLLGEPGMGFKIAMQTLDMGRIGIASQALGIAQASLDCAVKYAENRHAFGAPLTKLQNIQFKLADMALALESARLLTWRAAMLKDNKKPFTKESAMAKLAASEAATAISHQAIQILGGMGYVTEMPAERYYRDARITEIYEGTSEIQRLVIAGHLLRSYRS,28.3,1.4517864355242902,s^(-1),wildtype,SABIO, +train_WT_idx001686,train,kcat,esmc,5,WT,1686,1.1.1.27,Homo sapiens,nad+,Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C,MAAALLARAGGSLGRALRARDWRRLHTVYQSVELPETHQMLRQTCRDFAEKELVPIAAQLDKEHLFPTSQVKKMGELGLLAMDVPEELSGAGLDYLAYSIALEEISRGCASTGVIMSVNNSLYLGPILKFGSSQQKQQWITPFTNGDKIGCFALSEPGNGSDAGAASTTAREEGDSWVLNGTKAWITNSWEASATVVFASTDRSRQNKGISAFLVPMPTPGLTLGKKEDKLGIRASSTANLIFEDCRIPKENLLGEPGMGFKIAMQTLDMGRIGIASQALGIAQASLDCAVKYAENRHAFGAPLTKLQNIQFKLADMALALESARLLTWRAAMLKDNKKPFTKESAMAKLAASEAATAISHQAIQILGGMGYVTEMPAERYYRDARITEIYEGTSEIQRLVIAGHLLRSYRS,25.9,1.413299764081252,s^(-1),wildtype,SABIO, +train_WT_idx001687,train,kcat,esmc,5,WT,1687,1.1.1.27,Homo sapiens,3-hydroxypyruvate,CCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MAAALLARASGPARRALCPRAWRQLHTIYQSVELPETHQMLLQTCRDFAEKELFPIAAQVDKEHLFPAAQVKKMGGLGLLAMDVPEELGGAGLDYLAYAIAMEEISRGCASTGVIMSVNNSLYLGPILKFGSKEQKQAWVTPFTSGDKIGCFALSEPGNGSDAGAASTTARAEGDSWVLNGTKAWITNAWEASAAVVFASTDRALQNKGISAFLVPMPTPGLTLGKKEDKLGIRGSSTANLIFEDCRIPKDSILGEPGMGFKIAMQTLDMGRIGIASQALGIAQTALDCAVNYAENRMAFGAPLTKLQVIQFKLADMALALESARLLTWRAAMLKDNKKPFIKEAAMAKLAASEAATAISHQAIQILGGMGYVTEMPAERHYRDARITEIYEGTSEIQRLVIAGHLLRSYRS,20.7,1.3159703454569178,s^(-1),wildtype,SABIO, +train_WT_idx001688,train,kcat,esmc,5,WT,1688,1.1.1.27,Homo sapiens,2-oxobutyrate,CCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MAAALLARASGPARRALCPRAWRQLHTIYQSVELPETHQMLLQTCRDFAEKELFPIAAQVDKEHLFPAAQVKKMGGLGLLAMDVPEELGGAGLDYLAYAIAMEEISRGCASTGVIMSVNNSLYLGPILKFGSKEQKQAWVTPFTSGDKIGCFALSEPGNGSDAGAASTTARAEGDSWVLNGTKAWITNAWEASAAVVFASTDRALQNKGISAFLVPMPTPGLTLGKKEDKLGIRGSSTANLIFEDCRIPKDSILGEPGMGFKIAMQTLDMGRIGIASQALGIAQTALDCAVNYAENRMAFGAPLTKLQVIQFKLADMALALESARLLTWRAAMLKDNKKPFIKEAAMAKLAASEAATAISHQAIQILGGMGYVTEMPAERHYRDARITEIYEGTSEIQRLVIAGHLLRSYRS,40.0,1.6020599913279625,s^(-1),wildtype,SABIO, +train_WT_idx001690,train,kcat,esmc,5,WT,1690,1.1.1.27,Homo sapiens,l-lactate,Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C,MAEMATATRLLGWRVASWRLRPPLAGFVSQRAHSLLPVDDAINGLSEEQRQLRQTMAKFLQEHLAPKAQEIDRSNEFKNLREFWKQLGNLGVLGITAPVQYGGSGLGYLEHVLVMEEISRASGAVGLSYGAHSNLCINQLVRNGNEAQKEKYLPKLISGEYIGALAMSEPNAGSDVVSMKLKAEKKGNHYILNGNKFWITNGPDADVLIVYAKTDLAAVPASRGITAFIVEKGMPGFSTSKKLDKLGMRGSNTCELIFEDCKIPAANILGHENKGVYVLMSGLDLERLVLAGGPLGLMQAVLDHTIPYLHVREAFGQKIGHFQLMQGKMADMYTRLMACRQYVYNVAKACDEGHCTAKDCAGVILYSAECATQVALDGIQCFGGNGYINDFPMGRFLRDAKLYEIGAGTSEVRRLVIGRAFNADFH,2.2,0.3424226808222063,s^(-1),wildtype,SABIO, +train_WT_idx001691,train,kcat,esmc,5,WT,1691,1.1.1.27,Homo sapiens,nadh,CCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MAEMATATRLLGWRVASWRLRPPLAGFVSQRAHSLLPVDDAINGLSEEQRQLRQTMAKFLQEHLAPKAQEIDRSNEFKNLREFWKQLGNLGVLGITAPVQYGGSGLGYLEHVLVMEEISRASGAVGLSYGAHSNLCINQLVRNGNEAQKEKYLPKLISGEYIGALAMSEPNAGSDVVSMKLKAEKKGNHYILNGNKFWITNGPDADVLIVYAKTDLAAVPASRGITAFIVEKGMPGFSTSKKLDKLGMRGSNTCELIFEDCKIPAANILGHENKGVYVLMSGLDLERLVLAGGPLGLMQAVLDHTIPYLHVREAFGQKIGHFQLMQGKMADMYTRLMACRQYVYNVAKACDEGHCTAKDCAGVILYSAECATQVALDGIQCFGGNGYINDFPMGRFLRDAKLYEIGAGTSEVRRLVIGRAFNADFH,3.3,0.5185139398778875,s^(-1),wildtype,SABIO, +train_WT_idx001693,train,kcat,esmc,5,WT,1693,1.1.1.28,Leuconostoc mesenteroides,phenylpyruvate,COS(=O)(=O)[O-].C[n+]1c2ccccc2nc2ccccc21,MAEMATATRLLGWRVASWRLRPPLAGFVSQRAHSLLPVDDAINGLSEEQRQLRQTMAKFLQEHLAPKAQEIDRSNEFKNLREFWKQLGNLGVLGITAPVQYGGSGLGYLEHVLVMEEISRASGAVGLSYGAHSNLCINQLVRNGNEAQKEKYLPKLISGEYIGALAMSEPNAGSDVVSMKLKAEKKGNHYILNGNKFWITNGPDADVLIVYAKTDLAAVPASRGITAFIVEKGMPGFSTSKKLDKLGMRGSNTCELIFEDCKIPAANILGHENKGVYVLMSGLDLERLVLAGGPLGLMQAVLDHTIPYLHVREAFGQKIGHFQLMQGKMADMYTRLMACRQYVYNVAKACDEGHCTAKDCAGVILYSAECATQVALDGIQCFGGNGYINDFPMGRFLRDAKLYEIGAGTSEVRRLVIGRAFNADFH,8.9,0.9493900066449128,s^(-1),wildtype,SABIO, +train_WT_idx001694,train,kcat,esmc,5,WT,1694,1.1.1.28,Lactobacillus plantarum,d-lactate,CC(C)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MHKLFVARSVKSALFRIKNHQKPQFAAFSTSLLFDDTQKQFKESVAQFAQENIAPHAEKIDRTNYFPQDVNLWKLMGNFNLLGITVPEEYGGLGLGYLYHCIAMEEISRASGSVGLSYGAHTNLCINQLVRNGTHEQKQKYLPKLISGEHVGALAMSEPNAGSDVVSMKCKADRVEGGYVLNGNKMWCTNGPTAQTLVVYAKTDVTAGSKGITAFIIEKGMTGFSTAQKLDKLGMRGSDTCELVFENCFVPEENVLGQVGRGVYVLMSGLDLERLVLASGPVGIMQACLDVVLPYVKQREQFGRPIGEFQFVQGKVADMYTSMQSSRSYLYSVARECDSGTINTKDCAGVILSAAERATQVALQAIQCLGGNGYVNEYPTGRFLRDAKLYEIGAGTSEIRRMIIGRELFKEQ,0.98,-0.00877392430750515,s^(-1),wildtype,SABIO, +train_WT_idx001695,train,kcat,esmc,5,WT,1695,1.1.1.28,Lactobacillus delbrueckii subsp. bulgaricus,pyruvate,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CCCC(=O)O,MALRGVSVRLLSRGPGLHVLRTWVSSAAQTEKGGRTQSQLAKSSRPEFDWQDPLVLEEQLTTDEILIRDTFRTYCQERLMPRILLANRNEVFHREIISEMGELGVLGPTIKGYGCAGVSSVAYGLLARELERVDSGYRSAMSVQSSLVMHPIYAYGSEEQRQKYLPQLAKGELLGCFGLTEPNSGSDPSSMETRAHYNSSNKSYTLNGTKTWITNSPMADLFVVWARCEDGCIRGFLLEKGMRGLSAPRIQGKFSLRASATGMIIMDGVEVPEENVLPGASSLGGPFGCLNNARYGIAWGVLGASEFCLHTARQYALDRMQFGVPLARNQLIQKKLADMLTEITLGLHACLQLGRLKDQDKAAPEMVSLLKRNNCGKALDIARQARDMLGGNGISDEYHVIRHAMNLEAVNTYEGTHDIHALILGRAITGIQAFTASK,11.1,1.0453229787866574,s^(-1),wildtype,SABIO, +train_WT_idx001696,train,kcat,esmc,5,WT,1696,1.1.1.28,Lactobacillus delbrueckii subsp. bulgaricus,3-bromopyruvate,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CCCC(=O)O,KGGKTQGRSAKSSRPEFDWRDPLVLEEQLTADEILIRDTFRTYCQEHLMPRIVLANRNEVFHREIISEMGELGVLGPTIKGYGCAGVSSVAYGLLARELERVDSGYRSAMSVQSSLVMHPIYAYGSEEQQQQKYLPRLAKGELLGCFGLTEPNHGSDPGSMETRALHNPSNRSYTLNGAKTWITNSPVADLFVVWARCEDNCIRGFLLEKGMRGLSAPKIEGKFSLRASATGMIIMDDVEVPEENVLPKASSLAVPFGCLNNARYGISWGVLGAAEFCLHTARQYTLDRIQFGVPLAKNQLIQRKLADMLTEITLGLHACLQLGRLKDQDKVTPEMVSLLKRNNCGKALDIARQARDMLGGNGISDEYHVIRHAMNLEAVNTYEGTHDIHALILGRAITGIQAFTTDK,14.33333,1.1563470998611955,s^(-1),wildtype,SABIO, +train_WT_idx001698,train,kcat,esmc,5,WT,1698,1.1.1.28,Lactobacillus delbrueckii subsp. bulgaricus,3-bromopyruvate,CCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MAAGFGRCCRVLRSISRFHWRSQHTKANRQREPGLGFSFEFTEQQKEFQATARKFAREEIIPVAAEYDKTGEYPVPLIRRAWELGLMNTHIPENCGGLGLGTFDACLISEELAYGCTGVQTAIEGNSLGQMPIIIAGNDQQKKKYLGRMTEEPLMCAYCVTEPGAGSDVAGIKTKAEKKGDEYIINGQKMWITNGGKANWYFLLARSDPDPKAPANKAFTGFIVEADTPGIQIGRKELNMGQRCSDTRGIVFEDVKVPKENVLIGDGAGFKVAMGAFDKTRPVVAAGAVGLAQRALDEATKYALERKTFGKLLVEHQAISFMLAEMAMKVELARMSYQRAAWEVDSGRRNTYYASIAKAFAGDIANQLATDAVQILGGNGFNTEYPVEKLMRDAKIYQIYEGTSQIQRLIVAREHIDKYKN,19.2,1.2833012287035497,s^(-1),wildtype,SABIO, +train_WT_idx001699,train,kcat,esmc,5,WT,1699,1.1.1.28,Lactobacillus delbrueckii subsp. bulgaricus,3-bromopyruvate,[Fe+3].c1cc[cH-]c1.c1cc[cH-]c1,MAAGFGRCCRVLRSISRFHWRSQHTKANRQREPGLGFSFEFTEQQKEFQATARKFAREEIIPVAAEYDKTGEYPVPLIRRAWELGLMNTHIPENCGGLGLGTFDACLISEELAYGCTGVQTAIEGNSLGQMPIIIAGNDQQKKKYLGRMTEEPLMCAYCVTEPGAGSDVAGIKTKAEKKGDEYIINGQKMWITNGGKANWYFLLARSDPDPKAPANKAFTGFIVEADTPGIQIGRKELNMGQRCSDTRGIVFEDVKVPKENVLIGDGAGFKVAMGAFDKTRPVVAAGAVGLAQRALDEATKYALERKTFGKLLVEHQAISFMLAEMAMKVELARMSYQRAAWEVDSGRRNTYYASIAKAFAGDIANQLATDAVQILGGNGFNTEYPVEKLMRDAKIYQIYEGTSQIQRLIVAREHIDKYKN,13.6,1.1335389083702174,s^(-1),wildtype,SABIO, +train_WT_idx001700,train,kcat,esmc,5,WT,1700,1.1.1.28,Lactobacillus delbrueckii subsp. bulgaricus,nadh,[Fe+3].c1cc[cH-]c1.c1cc[cH-]c1,MAAMFRRSCRVLRSLSHFGWRSQHTKAVPQCEPGSGFSFELTEQQKEFQATARKFAREEIIPVAAEYDRTGEYPVPLLKRAWELGLMNTHIPESFGGLGLGIIDSCLITEELAYGCTGVQTAIEANTLGQVPLIIGGNYQQQKKYLGRMTEEPLMCAYCVTEPGAGSDVAGIKTKAEKKGDEYIINGQKMWITNGGKANWYFLLARSDPDPKAPASKAFTGFIVEADTPGVQIGRKEINMGQRCSDTRGIVFEDVRVPKENVLTGEGAGFKIAMGTFDKTRPPVAAGAVGLAQRALDEATKYALERKTFGKLLAEHQGISFLLADMAMKVELARLSYQRAAWEIDSGRRNTYYASIAKAYAADIANQLATDAVQVFGGNGFNTEYPVEKLMRDAKIYQIYEGTAQIQRIIIAREHIGRYKN,20.6,1.3138672203691535,s^(-1),wildtype,SABIO, +train_WT_idx001701,train,kcat,esmc,5,WT,1701,1.1.1.28,Lactobacillus delbrueckii subsp. bulgaricus,nadh,O=O,MAAMFRRSCRVLRSLSHFGWRSQHTKAVPQCEPGSGFSFELTEQQKEFQATARKFAREEIIPVAAEYDRTGEYPVPLLKRAWELGLMNTHIPESFGGLGLGIIDSCLITEELAYGCTGVQTAIEANTLGQVPLIIGGNYQQQKKYLGRMTEEPLMCAYCVTEPGAGSDVAGIKTKAEKKGDEYIINGQKMWITNGGKANWYFLLARSDPDPKAPASKAFTGFIVEADTPGVQIGRKEINMGQRCSDTRGIVFEDVRVPKENVLTGEGAGFKIAMGTFDKTRPPVAAGAVGLAQRALDEATKYALERKTFGKLLAEHQGISFLLADMAMKVELARLSYQRAAWEIDSGRRNTYYASIAKAYAADIANQLATDAVQVFGGNGFNTEYPVEKLMRDAKIYQIYEGTAQIQRIIIAREHIGRYKN,0.016,-1.7958800173440752,s^(-1),wildtype,SABIO, +train_WT_idx001703,train,kcat,esmc,5,WT,1703,1.1.1.28,Lactobacillus delbrueckii subsp. bulgaricus,nadh,CCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MAAALRRGYKVLRSVSHFECRAQHTKPSLKQEPGLGFSFELTEQQKEFQTIARKFAREEIIPVAPDYDKSGEYPFPLIKRAWELGLINTHIPESCGGLGLGTFDACLITEELAYGCTGVQTAIEANSLGQMPVIIAGNDQQKKKYLGRMTEQPMMCAYCVTEPSAGSDVAGIKTKAEKKGDEYVINGQKMWITNGGKANWYFVLTRSNPDPKVPASKAFTGFIVEADTPGIHIGKKELNMGQRCSDTRGITFEDVRVPKENVLIGEGAGFKIAMGAFDRTRPTVAAGAVGLAQRALDEATKYALDRKTFGKLLVEHQGVSFLLAEMAMKVELARLSYQRAAWEVDSGRRNTYFASIAKAFAGDIANQLATDAVQIFGGYGFNTEYPVEKLMRDAKIYQIYEGTAQIQRLIIAREHIEKYKN,15.2,1.1818435879447726,s^(-1),wildtype,SABIO, +train_WT_idx001706,train,kcat,esmc,5,WT,1706,1.1.1.28,Lactobacillus plantarum,2-oxobutyrate,Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C,MAAALRRGYKVLRSVSHFECRAQHTKPSLKQEPGLGFSFELTEQQKEFQTIARKFAREEIIPVAPDYDKSGEYPFPLIKRAWELGLINTHIPESCGGLGLGTFDACLITEELAYGCTGVQTAIEANSLGQMPVIIAGNDQQKKKYLGRMTEQPMMCAYCVTEPSAGSDVAGIKTKAEKKGDEYVINGQKMWITNGGKANWYFVLTRSNPDPKVPASKAFTGFIVEADTPGIHIGKKELNMGQRCSDTRGITFEDVRVPKENVLIGEGAGFKIAMGAFDRTRPTVAAGAVGLAQRALDEATKYALDRKTFGKLLVEHQGVSFLLAEMAMKVELARLSYQRAAWEVDSGRRNTYFASIAKAFAGDIANQLATDAVQIFGGYGFNTEYPVEKLMRDAKIYQIYEGTAQIQRLIIAREHIEKYKN,3.8,0.5797835966168101,s^(-1),wildtype,SABIO, +train_WT_idx001708,train,kcat,esmc,5,WT,1708,1.1.1.28,Lactobacillus helveticus,3-bromopyruvate,CCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MAAALRRGYKVLRSVSHFECRAQHTKPSLKQEPGLGFSFELTEQQKEFQTIARKFAREEIIPVAPDYDKSGEYPFPLIKRAWELGLINTHIPESCGGLGLGTFDACLITEELAYGCTGVQTAIEANSLGQMPVIIAGNDQQKKKYLGRMTEQPMMCAYCVTEPSAGSDVAGIKTKAEKKGDEYVINGQKMWITNGGKANWYFVLTRSNPDPKVPASKAFTGFIVEADTPGIHIGKKELNMGQRCSDTRGITFEDVRVPKENVLIGEGAGFKIAMGAFDRTRPTVAAGAVGLAQRALDEATKYALDRKTFGKLLVEHQGVSFLLAEMAMKVELARLSYQRAAWEVDSGRRNTYFASIAKAFAGDIANQLATDAVQIFGGYGFNTEYPVEKLMRDAKIYQIYEGTAQIQRLIIAREHIEKYKN,25.2,1.4014005407815442,s^(-1),wildtype,SABIO, +train_WT_idx001709,train,kcat,esmc,5,WT,1709,1.1.1.28,Lactobacillus helveticus,2-oxobutyrate,Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C,MAAGFGRCCRVLRSISRFHWRSQHTKANRQREPGLGFSFEFTEQQKEFQATARKFAREEIIPVAAEYDKTGEYPVPLIRRAWELGLMNTHIPENCGGLGLGTFDACLISEELAYGCTGVQTAIEGNSLGQMPIIIAGNDQQKKKYLGRMTEEPLMCAYCVTEPGAGSDVAGIKTKAEKKGDEYIINGQKMWITNGGKANWYFLLARSDPDPKAPANKAFTGFIVEADTPGIQIGRKELNMGQRCSDTRGIVFEDVKVPKENVLIGDGAGFKVAMGAFDKTRPVVAAGAVGLAQRALDEATKYALERKTFGKLLVEHQAISFMLAEMAMKVELARMSYQRAAWEVDSGRRNTYYASIAKAFAGDIANQLATDAVQILGGNGFNTEYPVEKLMRDAKIYQIYEGTSQIQRLIVAREHIDKYKN,14.1,1.14921911265538,s^(-1),wildtype,SABIO, +train_WT_idx001710,train,kcat,esmc,5,WT,1710,1.1.1.28,Lactobacillus helveticus,nadh,CCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MAAGFGRCCRVLRSISRFHWRSQHTKANRQREPGLGFSFEFTEQQKEFQATARKFAREEIIPVAAEYDKTGEYPVPLIRRAWELGLMNTHIPENCGGLGLGTFDACLISEELAYGCTGVQTAIEGNSLGQMPIIIAGNDQQKKKYLGRMTEEPLMCAYCVTEPGAGSDVAGIKTKAEKKGDEYIINGQKMWITNGGKANWYFLLARSDPDPKAPANKAFTGFIVEADTPGIQIGRKELNMGQRCSDTRGIVFEDVKVPKENVLIGDGAGFKVAMGAFDKTRPVVAAGAVGLAQRALDEATKYALERKTFGKLLVEHQAISFMLAEMAMKVELARMSYQRAAWEVDSGRRNTYYASIAKAFAGDIANQLATDAVQILGGNGFNTEYPVEKLMRDAKIYQIYEGTSQIQRLIVAREHIDKYKN,13.6,1.1335389083702174,s^(-1),wildtype,SABIO, +train_WT_idx001711,train,kcat,esmc,5,WT,1711,1.1.1.28,Lactobacillus delbrueckii subsp. bulgaricus,d-lactate,CCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MAARLLLRSLRVLSARSATLPPPSARCSHSGAEARLETPSAKKLTDIGIRRIFSSEHDIFRESVRKFFQEEVIPYHEEWEKAGEVSRELWEKAGKQGLLGINIAEKHGGIGGDLLSTAVTWEEQAYSNCTGPGFSLHSDIVMPYIANYGTKEQIEQFIPQMTAGKCIGAIAMTEPGAGSDLQGVRTNAKRSGSDWILNGSKVFITNGWLSDLVIVVAVTNREARSPAHGISLFLVENGMKGFIKGKKLHKMGMKAQDTAELFFEDVRLPASALLGEENKGFYYLMQELPQERLLIADLAISACEFMFEETRNYVRQRKAFGKTVAHIQTVQHKLAELKTNICVTRAFVDSCLQLHETKRLDSASASMAKYWASELQNTVAYQCVQLHGGWGYMWEYPIAKAYVDARVQPIYGGTNEIMKELIARQIVSDS,2.4,0.38021124171160603,s^(-1),wildtype,SABIO, +train_WT_idx001712,train,kcat,esmc,5,WT,1712,1.1.1.282,Escherichia coli,quinate,Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C,MAARLLLRSLRVLSARSATLPPPSARCSHSGAEARLETPSAKKLTDIGIRRIFSSEHDIFRESVRKFFQEEVIPYHEEWEKAGEVSRELWEKAGKQGLLGINIAEKHGGIGGDLLSTAVTWEEQAYSNCTGPGFSLHSDIVMPYIANYGTKEQIEQFIPQMTAGKCIGAIAMTEPGAGSDLQGVRTNAKRSGSDWILNGSKVFITNGWLSDLVIVVAVTNREARSPAHGISLFLVENGMKGFIKGKKLHKMGMKAQDTAELFFEDVRLPASALLGEENKGFYYLMQELPQERLLIADLAISACEFMFEETRNYVRQRKAFGKTVAHIQTVQHKLAELKTNICVTRAFVDSCLQLHETKRLDSASASMAKYWASELQNTVAYQCVQLHGGWGYMWEYPIAKAYVDARVQPIYGGTNEIMKELIARQIVSDS,5.4,0.7323937598229685,s^(-1),wildtype,SABIO, +train_WT_idx001714,train,kcat,esmc,5,WT,1714,1.1.1.282,Escherichia coli,nad+,CCCCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MAARLLLRSLRVLSARSATLPPPSARCSHSGAEARLETPSAKKLTDIGIRRIFSSEHDIFRESVRKFFQEEVIPYHEEWEKAGEVSRELWEKAGKQGLLGINIAEKHGGIGGDLLSTAVTWEEQAYSNCTGPGFSLHSDIVMPYIANYGTKEQIEQFIPQMTAGKCIGAIAMTEPGAGSDLQGVRTNAKRSGSDWILNGSKVFITNGWLSDLVIVVAVTNREARSPAHGISLFLVENGMKGFIKGKKLHKMGMKAQDTAELFFEDVRLPASALLGEENKGFYYLMQELPQERLLIADLAISACEFMFEETRNYVRQRKAFGKTVAHIQTVQHKLAELKTNICVTRAFVDSCLQLHETKRLDSASASMAKYWASELQNTVAYQCVQLHGGWGYMWEYPIAKAYVDARVQPIYGGTNEIMKELIARQIVSDS,6.0,0.7781512503836436,s^(-1),wildtype,SABIO, +train_WT_idx001715,train,kcat,esmc,5,WT,1715,1.1.1.282,Escherichia coli,nad+,COS(=O)(=O)[O-].C[n+]1c2ccccc2nc2ccccc21,MAARLLLRSLRVLSARSATLPPPSARCSHSGAEARLETPSAKKLTDIGIRRIFSSEHDIFRESVRKFFQEEVIPYHEEWEKAGEVSRELWEKAGKQGLLGINIAEKHGGIGGDLLSTAVTWEEQAYSNCTGPGFSLHSDIVMPYIANYGTKEQIEQFIPQMTAGKCIGAIAMTEPGAGSDLQGVRTNAKRSGSDWILNGSKVFITNGWLSDLVIVVAVTNREARSPAHGISLFLVENGMKGFIKGKKLHKMGMKAQDTAELFFEDVRLPASALLGEENKGFYYLMQELPQERLLIADLAISACEFMFEETRNYVRQRKAFGKTVAHIQTVQHKLAELKTNICVTRAFVDSCLQLHETKRLDSASASMAKYWASELQNTVAYQCVQLHGGWGYMWEYPIAKAYVDARVQPIYGGTNEIMKELIARQIVSDS,5.4,0.7323937598229685,s^(-1),wildtype,SABIO, +train_WT_idx001716,train,kcat,esmc,5,WT,1716,1.1.1.282,Escherichia coli,nad+,CCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MAAGFGRCCRVLRSISRFHWRSQHTKANRQREPGLGFSFEFTEQQKEFQATARKFAREEIIPVAAEYDKTGEYPVPLIRRAWELGLMNTHIPENCGGLGLGTFDACLISEELAYGCTGVQTAIEGNSLGQMPIIIAGNDQQKKKYLGRMTEEPLMCAYCVTEPGAGSDVAGIKTKAEKKGDEYIINGQKMWITNGGKANWYFLLARSDPDPKAPANKAFTGFIVEADTPGIQIGRKELNMGQRCSDTRGIVFEDVKVPKENVLIGDGAGFKVAMGAFDKTRPVVAAGAVGLAQRALDEATKYALERKTFGKLLVEHQAISFMLAEMAMKVELARMSYQRAAWEVDSGRRNTYYASIAKAFAGDIANQLATDAVQILGGNGFNTEYPVEKLMRDAKIYQIYEGTSQIQRLIVAREHIDKYKN,11.9,1.0755469613925308,s^(-1),wildtype,SABIO, +train_WT_idx001718,train,kcat,esmc,5,WT,1718,1.1.1.282,Escherichia coli,nadp+,CCCCCCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MAAGFGRCCRVLRSISRFHWRSQHTKANRQREPGLGFSFEFTEQQKEFQATARKFAREEIIPVAAEYDKTGEYPVPLIRRAWELGLMNTHIPENCGGLGLGTFDACLISEELAYGCTGVQTAIEGNSLGQMPIIIAGNDQQKKKYLGRMTEEPLMCAYCVTEPGAGSDVAGIKTKAEKKGDEYIINGQKMWITNGGKANWYFLLARSDPDPKAPANKAFTGFIVEADTPGIQIGRKELNMGQRCSDTRGIVFEDVKVPKENVLIGDGAGFKVAMGAFDKTRPVVAAGAVGLAQRALDEATKYALERKTFGKLLVEHQAISFMLAEMAMKVELARMSYQRAAWEVDSGRRNTYYASIAKAFAGDIANQLATDAVQILGGNGFNTEYPVEKLMRDAKIYQIYEGTSQIQRLIVAREHIDKYKN,4.1,0.6127838567197355,s^(-1),wildtype,SABIO, +train_WT_idx001722,train,kcat,esmc,5,WT,1722,1.1.1.284,Homo sapiens,nad+,O=C([O-])/C=C/C(=O)[O-],MSASLAINFLNHTYENPFMNASGVHCMSTKELDELKDSRAGAFITKSSTTSKREGNPEPRYFSVPLGSINSMGLPNEGFDYYLKYALEYQKNGSTSTPLFFSVAGMSVEENLKMLQKIQDSDFNGITELNLSCPNVPGKPQVAYDFELTKEILTKVFEFFKKPLGVKLPPYFDFAHFDIMAGILNQLPLSYVNCINSIGNGLYINVETESVVVKPKNGFGGIGGEYVKPTALANVRAFYTRLNPTIKIIGTGGIKTGQDAFEHLLCGATMLQVGTELYKEGVSIFDRLERELKELMDKKGYTSIEQFRGKLNSL,2.7,0.43136376415898736,s^(-1),wildtype,SABIO, +train_WT_idx001723,train,kcat,esmc,5,WT,1723,1.1.1.284,Arabidopsis thaliana,nad+,O=C([O-])/C=C/C(=O)[O-],MTASLTTKFLNNTYENPFMNASGVHCMTTQELDELANSKAGAFITKSATTLEREGNPEPRYISVPLGSINSMGLPNEGIDYYLSYVLNRQKNYPDAPAIFFSVAGMSIDENLNLLRKIQDSEFNGITELNLSCPNVPGKPQVAYDFDLTKETLEKVFAFFKKPLGVKLPPYFDFAHFDIMAKILNEFPLAYVNSINSIGNGLFIDVEKESVVVKPKNGFGGIGGEYVKPTALANVRAFYTRLRPEIKVIGTGGIKSGKDAFEHLLCGASMLQIGTELQKEGVKIFERIEKELKDIMEAKGYTSIDQFRGKLNSI,2.3,0.36172783601759284,s^(-1),wildtype,SABIO, +train_WT_idx001724,train,kcat,esmc,5,WT,1724,1.1.1.291,Eubacterium barkeri,l-serine,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MIIGVPKEIKNNENRVALTPGGVSQLISNGHRVLVETGAGLGSGFENEAYESAGAEIIADPKQVWDAEMVMKVKEPLPEEYVYFRKGLVLFTYLHLAAEPELAQALKDKGVTAIAYETVSEGRTLPLLTPMSEVAGRMAAQIGAQFLEKPKGGKGILLAGVPGVSRGKVTIIGGGVVGTNAAKMAVGLGADVTIIDLNADRLRQLDDIFGHQIKTLISNPVNIADAVAEADLLICAVLIPGAKAPTLVTEEMVKQMKPGSVIVDVAIDQGGIVETVDHITTHDQPTYEKHGVVHYAVANMPGAVPRTSTIALTNVTVPYALQIANKGAVKALADNTALRAGLNTANGHVTYEAVARDLGYEYVPAEKALQDESSVAGA,48.0,1.6812412373755872,s^(-1),wildtype,SABIO, +train_WT_idx001725,train,kcat,esmc,5,WT,1725,1.1.1.292,Ensifer adhaerens,nadph,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MIIGVPKEIKNNENRVALTPGGVSQLISNGHRVLVETGAGLGSGFENEAYESAGAEIIADPKQVWDAEMVMKVKEPLPEEYVYFRKGLVLFTYLHLAAEPELAQALKDKGVTAIAYETVSEGRTLPLLTPMSEVAGRMAAQIGAQFLEKPKGGKGILLAGVPGVSRGKVTIIGGGVVGTNAAKMAVGLGADVTIIDLNADRLRQLDDIFGHQIKTLISNPVNIADAVAEADLLICAVLIPGAKAPTLVTEEMVKQMKPGSVIVDVAIDQGGIVETVDHITTHDQPTYEKHGVVHYAVANMPGAVPRTSTIALTNVTVPYALQIANKGAVKALADNTALRAGLNTANGHVTYEAVARDLGYEYVPAEKALQDESSVAGA,1000.0,3.0,s^(-1),wildtype,SABIO, +train_WT_idx001726,train,kcat,esmc,5,WT,1726,1.1.1.292,Ensifer adhaerens,nadph,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MANQRMLGFVHTAQRMPDKRPAAERRQDFAEIYARFSDERANEQANRCSQCGVPFCQVHCPVSNNIPDWLKLTSEGRLEEAYEVSQATNNFPEICGRICPQDRLCEGNCVIEQSTHGAVTIGSVEKYINDTAWDQGWVKPRTPSRELGLSVGVIGAGPAGLAAAEELRAKGYEVHVYDRYDRMGGLLVYGIPGFKLEKSVVERRVKLLADAGVIYHPNFEVGRDASLPELRRKHVAVLVATGVYKARDIKAPGSGLGNIVAALDYLTTSNKVSLGDTVEAYENGSLNAAGKHVVVLGGGDTAMDCVRTAIRQGATSVKCLYRRDRKNMPGSQREVAHAEEEGVEFIWQAAPEGFTGDTVVTGVRAVRIHLGVADATGRQTPQVIEGSEFTVQADLVIKALGFEPEDLPNAFDEPELKVTRWGTLLVDHRTKMTNMDGVFAAGDIVRGASLVVWAIRDGRDAAEGIHAYAKAKAEAPVAVAAE,0.22,-0.6575773191777937,s^(-1),wildtype,SABIO, +train_WT_idx001727,train,kcat,esmc,5,WT,1727,1.1.1.292,Ensifer adhaerens,nadph,N[C@@H](CCC(=O)O)C(=O)O,MSKYVDRVIAEVEKKYADEPEFVQTVEEVLSSLGPVVDAHPEYEEVALLERMVIPERVIEFRVPWEDDNGKVHVNTGYRVQFNGAIGPYKGGLRFAPSVNLSIMKFLGFEQAFKDSLTTLPMGGAKGGSDFDPNGKSDREVMRFCQAFMTELYRHIGPDIDVPAGDLGVGAREIGYMYGQYRKIVGGFYNGVLTGKARSFGGSLVRPEATGYGSVYYVEAVMKHENDTLVGKTVALAGFGNVAWGAAKKLAELGAKAVTLSGPDGYIYDPEGITTEEKINYMLEMRASGRNKVQDYADKFGVQFFPGEKPWGQKVDIIMPCATQNDVDLEQAKKIVANNVKYYIEVANMPTTNEALRFLMQQPNMVVAPSKAVNAGGVLVSGFEMSQNSERLSWTAEEVDSKLHQVMTDIHDGSAAAAERYGLGYNLVAGANIVGFQKIADAMMAQGIAW,20.0,1.3010299956639813,s^(-1),wildtype,SABIO, +train_WT_idx001728,train,kcat,esmc,5,WT,1728,1.1.1.292,Ensifer adhaerens,nadph,O=C(O)CCC(=O)C(=O)O,MSKYVDRVIAEVEKKYADEPEFVQTVEEVLSSLGPVVDAHPEYEEVALLERMVIPERVIEFRVPWEDDNGKVHVNTGYRVQFNGAIGPYKGGLRFAPSVNLSIMKFLGFEQAFKDSLTTLPMGGAKGGSDFDPNGKSDREVMRFCQAFMTELYRHIGPDIDVPAGDLGVGAREIGYMYGQYRKIVGGFYNGVLTGKARSFGGSLVRPEATGYGSVYYVEAVMKHENDTLVGKTVALAGFGNVAWGAAKKLAELGAKAVTLSGPDGYIYDPEGITTEEKINYMLEMRASGRNKVQDYADKFGVQFFPGEKPWGQKVDIIMPCATQNDVDLEQAKKIVANNVKYYIEVANMPTTNEALRFLMQQPNMVVAPSKAVNAGGVLVSGFEMSQNSERLSWTAEEVDSKLHQVMTDIHDGSAAAAERYGLGYNLVAGANIVGFQKIADAMMAQGIAW,179.0,2.2528530309798933,s^(-1),wildtype,SABIO, +train_WT_idx001729,train,kcat,esmc,5,WT,1729,1.1.1.292,Ensifer adhaerens,"1,5-anhydro-d-fructose",N[C@@H](CCC(=O)O)C(=O)O,MSAKQVSKDEEKEALNLFLSTQTIIKEALRKLGYPGDMYELMKEPQRMLTVRIPVKMDNGSVKVFTGYRSQHNDAVGPTKGGVRFHPEVNEEEVKALSIWMTLKCGIANLPYGGGKGGIICDPRTMSFGELERLSRGYVRAISQIVGPTKDIPAPDVYTNSQIMAWMMDEYSRLREFDSPGFITGKPLVLGGSQGRETATAQGVTICIEEAVKKKGIKLQNARIIIQGFGNAGSFLAKFMHDAGAKVIGISDANGGLYNPDGLDIPYLLDKRDSFGMVTNLFTDVITNEELLEKDCDILVPAAISNQITAKNAHNIQASIVVEAANGPTTIDATKILNERGVLLVPDILASAGGVTVSYFEWVQNNQGYYWSEEEVAEKLRSVMVSSFETIYQTAATHKVDMRLAAYMTGIRKSAEASRFRGWV,18.1,1.2576785748691846,s^(-1),wildtype,SABIO, +train_WT_idx001730,train,kcat,esmc,5,WT,1730,1.1.1.292,Ensifer adhaerens,"1,5-anhydro-d-fructose",N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSAKQVSKDEEKEALNLFLSTQTIIKEALRKLGYPGDMYELMKEPQRMLTVRIPVKMDNGSVKVFTGYRSQHNDAVGPTKGGVRFHPEVNEEEVKALSIWMTLKCGIANLPYGGGKGGIICDPRTMSFGELERLSRGYVRAISQIVGPTKDIPAPDVYTNSQIMAWMMDEYSRLREFDSPGFITGKPLVLGGSQGRETATAQGVTICIEEAVKKKGIKLQNARIIIQGFGNAGSFLAKFMHDAGAKVIGISDANGGLYNPDGLDIPYLLDKRDSFGMVTNLFTDVITNEELLEKDCDILVPAAISNQITAKNAHNIQASIVVEAANGPTTIDATKILNERGVLLVPDILASAGGVTVSYFEWVQNNQGYYWSEEEVAEKLRSVMVSSFETIYQTAATHKVDMRLAAYMTGIRKSAEASRFRGWV,18.1,1.2576785748691846,s^(-1),wildtype,SABIO, +train_WT_idx001731,train,kcat,esmc,5,WT,1731,1.1.1.292,Ensifer adhaerens,"1,5-anhydro-d-fructose",N,MSAKQVSKDEEKEALNLFLSTQTIIKEALRKLGYPGDMYELMKEPQRMLTVRIPVKMDNGSVKVFTGYRSQHNDAVGPTKGGVRFHPEVNEEEVKALSIWMTLKCGIANLPYGGGKGGIICDPRTMSFGELERLSRGYVRAISQIVGPTKDIPAPDVYTNSQIMAWMMDEYSRLREFDSPGFITGKPLVLGGSQGRETATAQGVTICIEEAVKKKGIKLQNARIIIQGFGNAGSFLAKFMHDAGAKVIGISDANGGLYNPDGLDIPYLLDKRDSFGMVTNLFTDVITNEELLEKDCDILVPAAISNQITAKNAHNIQASIVVEAANGPTTIDATKILNERGVLLVPDILASAGGVTVSYFEWVQNNQGYYWSEEEVAEKLRSVMVSSFETIYQTAATHKVDMRLAAYMTGIRKSAEASRFRGWV,342.0,2.534026106056135,s^(-1),wildtype,SABIO, +train_WT_idx001734,train,kcat,esmc,5,WT,1734,1.1.1.292,Ensifer adhaerens,"1,5-anhydro-d-fructose",O=C(O)C(=O)Cc1ccccc1,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,113.0,2.05307844348342,s^(-1),wildtype,BRENDA, +train_WT_idx001736,train,kcat,esmc,5,WT,1736,1.1.1.3,Escherichia coli,l-homoserine,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,30.0,1.4771212547196624,s^(-1),wildtype,SABIO, +train_WT_idx001737,train,kcat,esmc,5,WT,1737,1.1.1.3,Arabidopsis thaliana,l-homoserine,CC[C@H](C)[C@H](N)C(=O)O,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,0.135,-0.8696662315049939,s^(-1),wildtype,SABIO, +train_WT_idx001738,train,kcat,esmc,5,WT,1738,1.1.1.3,Arabidopsis thaliana,nadph,CC[C@@H](C)C(=O)C(=O)O,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,7.2,0.8573324964312685,s^(-1),wildtype,SABIO, +train_WT_idx001739,train,kcat,esmc,5,WT,1739,1.1.1.3,Saccharomyces cerevisiae,l-aspartate 4-semialdehyde,CSCC[C@H](N)C(=O)O,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,1.2,0.07918124604762482,s^(-1),wildtype,SABIO, +train_WT_idx001740,train,kcat,esmc,5,WT,1740,1.1.1.30,Homo sapiens,(r)-3-hydroxybutanoate,CSCCC(=O)C(=O)O,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,27.0,1.4313637641589874,s^(-1),wildtype,SABIO, +train_WT_idx001741,train,kcat,esmc,5,WT,1741,1.1.1.30,Homo sapiens,nad+,CCC[C@H](N)C(=O)O,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,1.4,0.14612803567823798,s^(-1),wildtype,SABIO, +train_WT_idx001742,train,kcat,esmc,5,WT,1742,1.1.1.311,Aromatoleum aromaticum EbN1,(s)-1-phenylethanol,CC(C)[C@H](N)C(=O)O,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,0.91,-0.040958607678906384,s^(-1),wildtype,SABIO, +train_WT_idx001743,train,kcat,esmc,5,WT,1743,1.1.1.311,Aromatoleum aromaticum EbN1,nad+,N[C@@H](Cc1ccccc1)C(=O)O,MSLVEKTSIIKDFTLFEKMSEHEQVVFCNDPATGLRAIIAIHDTTLGPALGGCRMQPYNSVEEALEDALRLSKGMTYKCAASDVDFGGGKAVIIGDPQKDKSPELFRAFGQFVDSLGGRFYTGTDMGTNMEDFIHAMKETNCIVGVPEAYGGGGDSSIPTAMGVLYGIKATNKMLFGKDDLGGVTYAIQGLGKVGYKVAEGLLEEGAHLFVTDINEQTLEAIQEKAKTTSGSVTVVASDEIYSQEADVFVPCAFGGVVNDETMKQFKVKAIAGSANNQLLTEDHGRHLADKGILYAPDYIVNSGGLIQVADELYEVNKERVLAKTKHIYDAILEVYQQAELDQITTMEAANRMCEQRMAARGRRNSFFTSSVKPKWDIRN,39.0,1.5910646070264993,s^(-1),wildtype,SABIO, +train_WT_idx001744,train,kcat,esmc,5,WT,1744,1.1.1.311,Aromatoleum aromaticum EbN1,nadh,N[C@@H](Cc1ccc(O)cc1)C(=O)O,MSLVEKTSIIKDFTLFEKMSEHEQVVFCNDPATGLRAIIAIHDTTLGPALGGCRMQPYNSVEEALEDALRLSKGMTYKCAASDVDFGGGKAVIIGDPQKDKSPELFRAFGQFVDSLGGRFYTGTDMGTNMEDFIHAMKETNCIVGVPEAYGGGGDSSIPTAMGVLYGIKATNKMLFGKDDLGGVTYAIQGLGKVGYKVAEGLLEEGAHLFVTDINEQTLEAIQEKAKTTSGSVTVVASDEIYSQEADVFVPCAFGGVVNDETMKQFKVKAIAGSANNQLLTEDHGRHLADKGILYAPDYIVNSGGLIQVADELYEVNKERVLAKTKHIYDAILEVYQQAELDQITTMEAANRMCEQRMAARGRRNSFFTSSVKPKWDIRN,46.0,1.662757831681574,s^(-1),wildtype,SABIO, +train_WT_idx001745,train,kcat,esmc,5,WT,1745,1.1.1.311,Aromatoleum aromaticum EbN1,acetophenone,O=C(O)C(=O)Cc1ccc([O-])cc1,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,90.0,1.954242509439325,s^(-1),wildtype,SABIO, +train_WT_idx001746,train,kcat,esmc,5,WT,1746,1.1.1.332,Aspergillus fumigatus,nad+,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,3.2,0.505149978319906,s^(-1),wildtype,SABIO, +train_WT_idx001747,train,kcat,esmc,5,WT,1747,1.1.1.332,Aspergillus fumigatus,nad+,CCCCC(=O)C(=O)[O-],MAKQLEKSSKIGNEDVFQKIANHEQIVFCNDPVSGLQAIIAIHDTTLGPALGGTRMYPYKNVDEALEDVLRLSEGMTYKCAAADIDFGGGKAVIIGDPEKDKSPALFRAFGQFVESLNGRFYTGTDMGTTMDDFVHAQKETNFINGIPEQYGGSGDSSIPTAQGVIYALKATNQYLFGSDSLSGKTYAIQGLGKVGYKVAEQLLKAGADLFVTDIHENVLNSIKQKSEELGGSVTIVKSDDIYSVQADIFVPCAMGGIINDKTIPKLKVKAVVGSANNQLKDLRHANVLNEKGILYAPDYIVNAGGLIQVADELYGPNKERVLLKTKEIYRSLLEIFNQAALDCITTVEAANRKCQKTIEGQQTRNSFFSRGRRPKWNIKE,51.0,1.7075701760979363,s^(-1),wildtype,SABIO, +train_WT_idx001748,train,kcat,esmc,5,WT,1748,1.1.1.334,Erythroxylum coca,ecgonone methyl ester,N[C@@H](Cc1ccccc1)C(=O)O,MRDVFEMMDRYGHEQVIFCRHPQTGLKAIIALHNTTAGPALGGCRMIPYASTDEALEDVLRLSKGMTYKCSLADVDFGGGKMVIIGDPKKDKSPELFRVIGRFVGGLNGRFYTGTDMGTNPEDFVHAARESKSFAGLPKSYGGKGDTSIPTALGVFHGMRATARFLWGTDQLKGRVVAIQGVGKVGERLLQLLVEVGAYCKIADIDSVRCEQLKEKYGDKVQLVDVNRIHKESCDIFSPCAKGGVVNDDTIDEFRCLAIVGSANNQLVEDRHGALLQKRSICYAPDYLVNAGGLIQVADELEGFHEERVLAKTEAIYDMVLDIFHRAKNENITTCEAADRIVMERLKKLTDIRRILLEDPRNSARR,45.0,1.6532125137753437,s^(-1),wildtype,SABIO, +train_WT_idx001750,train,kcat,esmc,5,WT,1750,1.1.1.334,Erythroxylum coca,nadp+,CCSCC[C@H](N)C(=O)O,MRDVFEMMDRYGHEQVIFCRHPQTGLKAIIALHNTTAGPALGGCRMIPYASTDEALEDVLRLSKGMTYKCSLADVDFGGGKMVIIGDPKKDKSPELFRVIGRFVGGLNGRFYTGTDMGTNPEDFVHAARESKSFAGLPKSYGGKGDTSIPTALGVFHGMRATARFLWGTDQLKGRVVAIQGVGKVGERLLQLLVEVGAYCKIADIDSVRCEQLKEKYGDKVQLVDVNRIHKESCDIFSPCAKGGVVNDDTIDEFRCLAIVGSANNQLVEDRHGALLQKRSICYAPDYLVNAGGLIQVADELEGFHEERVLAKTEAIYDMVLDIFHRAKNENITTCEAADRIVMERLKKLTDIRRILLEDPRNSARR,1.1,0.04139268515822508,s^(-1),wildtype,SABIO, +train_WT_idx001751,train,kcat,esmc,5,WT,1751,1.1.1.334,Erythroxylum coca,nadp+,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MRDVFEMMDRYGHEQVIFCRHPQTGLKAIIALHNTTAGPALGGCRMIPYASTDEALEDVLRLSKGMTYKCSLADVDFGGGKMVIIGDPKKDKSPELFRVIGRFVGGLNGRFYTGTDMGTNPEDFVHAARESKSFAGLPKSYGGKGDTSIPTALGVFHGMRATARFLWGTDQLKGRVVAIQGVGKVGERLLQLLVEVGAYCKIADIDSVRCEQLKEKYGDKVQLVDVNRIHKESCDIFSPCAKGGVVNDDTIDEFRCLAIVGSANNQLVEDRHGALLQKRSICYAPDYLVNAGGLIQVADELEGFHEERVLAKTEAIYDMVLDIFHRAKNENITTCEAADRIVMERLKKLTDIRRILLEDPRNSARR,57.0,1.7558748556724915,s^(-1),wildtype,SABIO, +train_WT_idx001755,train,kcat,esmc,5,WT,1755,1.1.1.35,Homo sapiens,3-oxooctanoyl-coa,N[C@@H](CC(=O)O)C(=O)O,MTVLIIGMGNIGKKLVELGNFEKIYAYDRISKDIPGVVRLDEFQVPSDVSTVVECASPEAVKEYSLQILKNPVNYIIISTSAFADEVFRERFFSELKNSPARVFFPSGAIGGLDVLSSIKDFVKNVRIETIKPPKSLGLDLKGKTVVFEGSVEEASKLFPRNINVASTIGLIVGFEKVKVTIVADPAMDHNIHIVRISSAIGNYEFKIENIPSPENPKTSMLTVYSILRTLRNLESKIIFG,4.9,0.6901960800285137,s^(-1),wildtype,SABIO, +train_WT_idx001757,train,kcat,esmc,5,WT,1757,1.1.1.35,Homo sapiens,3-oxopalmitoyl-coa,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MYRYLGEALLLSRAGPAALGSASADSAALLGWARGQPAAAPQPGLALAARRHYSEAVADREDDPNFFKMVEGFFDRGASIVEDKLVEDLRTRESEEQKRNRVRGILRIIKPCNHVLSLSFPIRRDDGSWEVIEGYRAQHSQHRTPCKGGIRYSTDVSVDEVKALASLMTYKCAVVDVPFGGAKAGVKINPKNYTDNELEKITRRFTMELAKKGFIGPGIDVPAPDMSTGEREMSWIADTYASTIGHYDINAHACVTGKPISQGGIHGRISATGRGVFHGIENFINEASYMSILGMTPGFGDKTFVVQGFGNVGLHSMRYLHRFGAKCIAVGESDGSIWNPDGIDPKELEDFKLQHGSILGFPKAKPYEGSILEADCDILIPAASEKQLTKSNAPRVKAKIIAEGANGPTTPEADKIFLERNIMVIPDLYLNAGGVTVSYFEWLKNLNHVSYGRLTFKYERDSNYHLLMSVQESLERKFGKHGGTIPIVPTAEFQDRISGASEKDIVHSGLAYTMERSARQIMRTAMKYNLGLDLRTAAYVNAIEKVFKVYNEAGVTFT,65.0,1.8129133566428557,s^(-1),wildtype,SABIO, +train_WT_idx001758,train,kcat,esmc,5,WT,1758,1.1.1.35,Escherichia coli,nadh,N[C@@H](CCC(=O)O)C(=O)O,MYRYLGEALLLSRAGPAALGSASADSAALLGWARGQPAAAPQPGLALAARRHYSEAVADREDDPNFFKMVEGFFDRGASIVEDKLVEDLRTRESEEQKRNRVRGILRIIKPCNHVLSLSFPIRRDDGSWEVIEGYRAQHSQHRTPCKGGIRYSTDVSVDEVKALASLMTYKCAVVDVPFGGAKAGVKINPKNYTDNELEKITRRFTMELAKKGFIGPGIDVPAPDMSTGEREMSWIADTYASTIGHYDINAHACVTGKPISQGGIHGRISATGRGVFHGIENFINEASYMSILGMTPGFGDKTFVVQGFGNVGLHSMRYLHRFGAKCIAVGESDGSIWNPDGIDPKELEDFKLQHGSILGFPKAKPYEGSILEADCDILIPAASEKQLTKSNAPRVKAKIIAEGANGPTTPEADKIFLERNIMVIPDLYLNAGGVTVSYFEWLKNLNHVSYGRLTFKYERDSNYHLLMSVQESLERKFGKHGGTIPIVPTAEFQDRISGASEKDIVHSGLAYTMERSARQIMRTAMKYNLGLDLRTAAYVNAIEKVFKVYNEAGVTFT,65.0,1.8129133566428557,s^(-1),wildtype,SABIO, +train_WT_idx001759,train,kcat,esmc,5,WT,1759,1.1.1.35,Escherichia coli,nadh,N[C@@H](CCC(=O)O)C(=O)O,MYRYLAKALLPSRAGPAALGSAANHSAALLGRGRGQPAAASQPGLALAARRHYSELVADREDDPNFFKMVEGFFDRGASIVEDKLVKDLRTQESEEQKRNRVRGILRIIKPCNHVLSLSFPIRRDDGSWEVIEGYRAQHSQHRTPCKGGIRYSTDVSVDEVKALASLMTYKCAVVDVPFGGAKAGVKINPKNYTENELEKITRRFTMELAKKGFIGPGVDVPAPDMNTGEREMSWIADTYASTIGHYDINAHACVTGKPISQGGIHGRISATGRGVFHGIENFINEASYMSILGMTPGFRDKTFVVQGFGNVGLHSMRYLHRFGAKCIAVGESDGSIWNPDGIDPKELEDFKLQHGSILGFPKAKPYEGSILEVDCDILIPAATEKQLTKSNAPRVKAKIIAEGANGPTTPEADKIFLERNILVIPDLYLNAGGVTVSYFEWLKNLNHVSYGRLTFKYERDSNYHLLLSVQESLERKFGKHGGTIPIVPTAEFQDSISGASEKDIVHSALAYTMERSARQIMHTAMKYNLGLDLRTAAYVNAIEKVFKVYSEAGVTFT,83.0,1.919078092376074,s^(-1),wildtype,SABIO, +train_WT_idx001760,train,kcat,esmc,5,WT,1760,1.1.1.357,Homo sapiens,5alpha-androstane-3alpha-ol-17-one,N,MVEIDPFEMAVQQLERAAQFMDISEEALEWLKRPMRIVEVSVPVEMDDGSVKVFTGFRVQHNWARGPTKGGIRWHPAETLSTVKALATWMTWKVAVVDLPYGGGKGGIIVDPKKLSEREQERLARSYIRAVYDVIGPWTDIPAPDVYTNPKIMAWMMDEYETIMRRKGPAFGVITGKPPGVGGIVARMDATARGAAFTIREAAKALGWDDLKGKTIAIQGYGNAGYYLHKIMSEEFGMKVVAVSDSKGGIYNPDGLPPADEVLKWKKEHGSVKDMPGTQNITNEELLELEVDILAPSAIEGVITKENADNVKAKIVAEVANGPVTPEADEILHEKGILQIPDFLCNAGGVTVSYFEWVQNINGFYWTVEETRKRLDDKMTKAFWDVFNTHKEKNIHMRDAAYVVAVSRVYEAMKHRGWVKK,168.3333,2.2261700374000832,s^(-1),wildtype,SABIO, +train_WT_idx001761,train,kcat,esmc,5,WT,1761,1.1.1.357,Homo sapiens,nad+,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MVEIDPFEMAVQQLERAAQFMDISEEALEWLKRPMRIVEVSVPVEMDDGSVKVFTGFRVQHNWARGPTKGGIRWHPAETLSTVKALATWMTWKVAVVDLPYGGGKGGIIVDPKKLSEREQERLARSYIRAVYDVIGPWTDIPAPDVYTNPKIMAWMMDEYETIMRRKGPAFGVITGKPPGVGGIVARMDATARGAAFTIREAAKALGWDDLKGKTIAIQGYGNAGYYLHKIMSEEFGMKVVAVSDSKGGIYNPDGLPPADEVLKWKKEHGSVKDMPGTQNITNEELLELEVDILAPSAIEGVITKENADNVKAKIVAEVANGPVTPEADEILHEKGILQIPDFLCNAGGVTVSYFEWVQNINGFYWTVEETRKRLDDKMTKAFWDVFNTHKEKNIHMRDAAYVVAVSRVYEAMKHRGWVKK,101.6667,2.0071787270187333,s^(-1),wildtype,SABIO, +train_WT_idx001762,train,kcat,esmc,5,WT,1762,1.1.1.357,Homo sapiens,3beta-hydroxy-5beta-androstan-17-one,N[C@@H](CCC(=O)O)C(=O)O,MVEIDPFEMAVQQLERAAQFMDISEEALEWLKRPMRIVEVSVPVEMDDGSVKVFTGFRVQHNWARGPTKGGIRWHPAETLSTVKALATWMTWKVAVVDLPYGGGKGGIIVDPKKLSEREQERLARSYIRAVYDVIGPWTDIPAPDVYTNPKIMAWMMDEYETIMRRKGPAFGVITGKPPGVGGIVARMDATARGAAFTIREAAKALGWDDLKGKTIAIQGYGNAGYYLHKIMSEEFGMKVVAVSDSKGGIYNPDGLPPADEVLKWKKEHGSVKDMPGTQNITNEELLELEVDILAPSAIEGVITKENADNVKAKIVAEVANGPVTPEADEILHEKGILQIPDFLCNAGGVTVSYFEWVQNINGFYWTVEETRKRLDDKMTKAFWDVFNTHKEKNIHMRDAAYVVAVSRVYEAMKHRGWVKK,161.6667,2.208620573427846,s^(-1),wildtype,SABIO, +train_WT_idx001763,train,kcat,esmc,5,WT,1763,1.1.1.357,Homo sapiens,testosterone,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MVEIDPFEMAVQQLERAAQFMDISEEALEWLKRPMRIVEVSVPVEMDDGSVKVFTGFRVQHNWARGPTKGGIRWHPAETLSTVKALATWMTWKVAVVDLPYGGGKGGIIVDPKKLSEREQERLARSYIRAVYDVIGPWTDIPAPDVYTNPKIMAWMMDEYETIMRRKGPAFGVITGKPPGVGGIVARMDATARGAAFTIREAAKALGWDDLKGKTIAIQGYGNAGYYLHKIMSEEFGMKVVAVSDSKGGIYNPDGLPPADEVLKWKKEHGSVKDMPGTQNITNEELLELEVDILAPSAIEGVITKENADNVKAKIVAEVANGPVTPEADEILHEKGILQIPDFLCNAGGVTVSYFEWVQNINGFYWTVEETRKRLDDKMTKAFWDVFNTHKEKNIHMRDAAYVVAVSRVYEAMKHRGWVKK,195.0,2.290034611362518,s^(-1),wildtype,SABIO, +train_WT_idx001764,train,kcat,esmc,5,WT,1764,1.1.1.357,Homo sapiens,testosterone,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MVEIDPFEMAVQQLERAAQFMDISEEALEWLKRPMRIVEVSVPVEMDDGSVKVFTGFRVQHNWARGPTKGGIRWHPAETLSTVKALATWMTWKVAVVDLPYGGGKGGIIVDPKKLSEREQERLARSYIRAVYDVIGPWTDIPAPDVYTNPKIMAWMMDEYETIMRRKGPAFGVITGKPPGVGGIVARMDATARGAAFTIREAAKALGWDDLKGKTIAIQGYGNAGYYLHKIMSEEFGMKVVAVSDSKGGIYNPDGLPPADEVLKWKKEHGSVKDMPGTQNITNEELLELEVDILAPSAIEGVITKENADNVKAKIVAEVANGPVTPEADEILHEKGILQIPDFLCNAGGVTVSYFEWVQNINGFYWTVEETRKRLDDKMTKAFWDVFNTHKEKNIHMRDAAYVVAVSRVYEAMKHRGWVKK,90.0,1.954242509439325,s^(-1),wildtype,BRENDA, +train_WT_idx001766,train,kcat,esmc,5,WT,1766,1.1.1.357,Homo sapiens,nadph,O=C(O)CCC(=O)C(=O)O,MDQTCSLESFLNHVQKRDPHQTEFAQAVREVMTTLWPFLEQNPRYRHMSLLERLVEPERVIQFRVVWLDDKNQVQVNRAWRVQFNSAIGPYKGGMRFHPSVNLSILKFLGFEQTFKNALTTLPMGGGKGGSDFDPKGKSEGEVMRFCQALMTELYRHLGPDTDVPAGDIGVGGREVGFMAGMMRKLSNNSSCVFTGKGLSFGGSLIRPEATGYGLVYFTEAMLKRHGLGFEGMRVAVSGSGNVAQYAIEKAMAFGARVVTASDSSGTVVDESGFTPEKLARLCEIKASRDGRVADYAREFGLTYLEGQQPWSVPVDIALPCATQNELDVDAARVLIANGVKAVAEGANMPTTIEATDLFLEAGVLFAPGKAANAGGVATSGLEMAQNAARLSWKAEKVDARLHHIMLDIHHACVEYGGDNKHTNYVQGANIAGFVKVADAMLAQGVI,190.0,2.278753600952829,s^(-1),wildtype,SABIO, +train_WT_idx001767,train,kcat,esmc,5,WT,1767,1.1.1.357,Homo 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glutamicum,oxaloacetate,N[C@@H](CO)C(=O)O,MNDFLLLLLVLFLGVPRSENHVINLEECFQEPEYENWLATASHGLTKTLNPKKIVIVGAGISGLTAAKLFREAGHEVVILEASDRVGGRIKTHREDGWYVDVGPMRVPQTHRIVREYIKKFNISLNPFRQTDENAWYLIKHVRQKMSANNPENFGYQLNPNERGKSASQLFDETLDKVTDDCTLQKEKYDSFSTKEYLIKEGKLSTGAVEMIGDFLNEEAGFHNSFLISVMDHFLFLNNSFDEITGGFDQLPERFFKDMDSIVHLNSTVEKIVHINNKVTVFYEGLSTNMRLVADYVLITATARATRLIKFVPPLSIPKTRALRSLIYASATKIILVCTDKFWEKDGIHGGRSITDLPSRVIYYPNHDFTNGIGVLLASYTWYSDSEFYTTLSDEKCVDVVMDDLVEIHNVSKDYLKSVCGKHVVQKWALDQYSMGAFSTYTPYQITHYSQMLAQNEGRIYFAGEYTAHPHGWIETSMKSAIREAINIHNA,0.7,-0.15490195998574322,s^(-1),wildtype,SABIO, +train_WT_idx001799,train,kcat,esmc,5,WT,1799,1.1.1.37,Corynebacterium glutamicum,nad+,NCC[C@H](N)C(=O)O,MNDFLLLLLVLFLGVPRSENHVINLEECFQEPEYENWLATASHGLTKTLNPKKIVIVGAGISGLTAAKLFREAGHEVVILEASDRVGGRIKTHREDGWYVDVGPMRVPQTHRIVREYIKKFNISLNPFRQTDENAWYLIKHVRQKMSANNPENFGYQLNPNERGKSASQLFDETLDKVTDDCTLQKEKYDSFSTKEYLIKEGKLSTGAVEMIGDFLNEEAGFHNSFLISVMDHFLFLNNSFDEITGGFDQLPERFFKDMDSIVHLNSTVEKIVHINNKVTVFYEGLSTNMRLVADYVLITATARATRLIKFVPPLSIPKTRALRSLIYASATKIILVCTDKFWEKDGIHGGRSITDLPSRVIYYPNHDFTNGIGVLLASYTWYSDSEFYTTLSDEKCVDVVMDDLVEIHNVSKDYLKSVCGKHVVQKWALDQYSMGAFSTYTPYQITHYSQMLAQNEGRIYFAGEYTAHPHGWIETSMKSAIREAINIHNA,5.9,0.7708520116421442,s^(-1),wildtype,SABIO, +train_WT_idx001800,train,kcat,esmc,5,WT,1800,1.1.1.37,Corynebacterium glutamicum,l-malate,CC[C@H](C)[C@H](N)C(=O)O,MNDFLLLLLVLFLGVPRSENHVINLEECFQEPEYENWLATASHGLTKTLNPKKIVIVGAGISGLTAAKLFREAGHEVVILEASDRVGGRIKTHREDGWYVDVGPMRVPQTHRIVREYIKKFNISLNPFRQTDENAWYLIKHVRQKMSANNPENFGYQLNPNERGKSASQLFDETLDKVTDDCTLQKEKYDSFSTKEYLIKEGKLSTGAVEMIGDFLNEEAGFHNSFLISVMDHFLFLNNSFDEITGGFDQLPERFFKDMDSIVHLNSTVEKIVHINNKVTVFYEGLSTNMRLVADYVLITATARATRLIKFVPPLSIPKTRALRSLIYASATKIILVCTDKFWEKDGIHGGRSITDLPSRVIYYPNHDFTNGIGVLLASYTWYSDSEFYTTLSDEKCVDVVMDDLVEIHNVSKDYLKSVCGKHVVQKWALDQYSMGAFSTYTPYQITHYSQMLAQNEGRIYFAGEYTAHPHGWIETSMKSAIREAINIHNA,13.5,1.130333768495006,s^(-1),wildtype,SABIO, +train_WT_idx001801,train,kcat,esmc,5,WT,1801,1.1.1.37,Corynebacterium glutamicum,nadph,N[C@@H](Cc1cnc[nH]1)C(=O)O,MNDFLLLLLVLFLGVPRSENHVINLEECFQEPEYENWLATASHGLTKTLNPKKIVIVGAGISGLTAAKLFREAGHEVVILEASDRVGGRIKTHREDGWYVDVGPMRVPQTHRIVREYIKKFNISLNPFRQTDENAWYLIKHVRQKMSANNPENFGYQLNPNERGKSASQLFDETLDKVTDDCTLQKEKYDSFSTKEYLIKEGKLSTGAVEMIGDFLNEEAGFHNSFLISVMDHFLFLNNSFDEITGGFDQLPERFFKDMDSIVHLNSTVEKIVHINNKVTVFYEGLSTNMRLVADYVLITATARATRLIKFVPPLSIPKTRALRSLIYASATKIILVCTDKFWEKDGIHGGRSITDLPSRVIYYPNHDFTNGIGVLLASYTWYSDSEFYTTLSDEKCVDVVMDDLVEIHNVSKDYLKSVCGKHVVQKWALDQYSMGAFSTYTPYQITHYSQMLAQNEGRIYFAGEYTAHPHGWIETSMKSAIREAINIHNA,108.2,2.0342272607705505,s^(-1),wildtype,SABIO, +train_WT_idx001802,train,kcat,esmc,5,WT,1802,1.1.1.37,Aquaspirillum arcticum,nadh,CCC[C@H](N)C(=O)O,MNDFLLLLLVLFLGVPRSENHVINLEECFQEPEYENWLATASHGLTKTLNPKKIVIVGAGISGLTAAKLFREAGHEVVILEASDRVGGRIKTHREDGWYVDVGPMRVPQTHRIVREYIKKFNISLNPFRQTDENAWYLIKHVRQKMSANNPENFGYQLNPNERGKSASQLFDETLDKVTDDCTLQKEKYDSFSTKEYLIKEGKLSTGAVEMIGDFLNEEAGFHNSFLISVMDHFLFLNNSFDEITGGFDQLPERFFKDMDSIVHLNSTVEKIVHINNKVTVFYEGLSTNMRLVADYVLITATARATRLIKFVPPLSIPKTRALRSLIYASATKIILVCTDKFWEKDGIHGGRSITDLPSRVIYYPNHDFTNGIGVLLASYTWYSDSEFYTTLSDEKCVDVVMDDLVEIHNVSKDYLKSVCGKHVVQKWALDQYSMGAFSTYTPYQITHYSQMLAQNEGRIYFAGEYTAHPHGWIETSMKSAIREAINIHNA,59.5,1.7745169657285496,s^(-1),wildtype,SABIO, +train_WT_idx001803,train,kcat,esmc,5,WT,1803,1.1.1.37,Escherichia coli,nadh,CSCC[C@H](N)C(=O)O,MNDFLLLLLVLFLGVPRSENHVINLEECFQEPEYENWLATASHGLTKTLNPKKIVIVGAGISGLTAAKLFREAGHEVVILEASDRVGGRIKTHREDGWYVDVGPMRVPQTHRIVREYIKKFNISLNPFRQTDENAWYLIKHVRQKMSANNPENFGYQLNPNERGKSASQLFDETLDKVTDDCTLQKEKYDSFSTKEYLIKEGKLSTGAVEMIGDFLNEEAGFHNSFLISVMDHFLFLNNSFDEITGGFDQLPERFFKDMDSIVHLNSTVEKIVHINNKVTVFYEGLSTNMRLVADYVLITATARATRLIKFVPPLSIPKTRALRSLIYASATKIILVCTDKFWEKDGIHGGRSITDLPSRVIYYPNHDFTNGIGVLLASYTWYSDSEFYTTLSDEKCVDVVMDDLVEIHNVSKDYLKSVCGKHVVQKWALDQYSMGAFSTYTPYQITHYSQMLAQNEGRIYFAGEYTAHPHGWIETSMKSAIREAINIHNA,65.6,1.8169038393756602,s^(-1),wildtype,SABIO, +train_WT_idx001804,train,kcat,esmc,5,WT,1804,1.1.1.37,Escherichia coli,nadh,CCCC[C@H](N)C(=O)O,MNDFLLLLLVLFLGVPRSENHVINLEECFQEPEYENWLATASHGLTKTLNPKKIVIVGAGISGLTAAKLFREAGHEVVILEASDRVGGRIKTHREDGWYVDVGPMRVPQTHRIVREYIKKFNISLNPFRQTDENAWYLIKHVRQKMSANNPENFGYQLNPNERGKSASQLFDETLDKVTDDCTLQKEKYDSFSTKEYLIKEGKLSTGAVEMIGDFLNEEAGFHNSFLISVMDHFLFLNNSFDEITGGFDQLPERFFKDMDSIVHLNSTVEKIVHINNKVTVFYEGLSTNMRLVADYVLITATARATRLIKFVPPLSIPKTRALRSLIYASATKIILVCTDKFWEKDGIHGGRSITDLPSRVIYYPNHDFTNGIGVLLASYTWYSDSEFYTTLSDEKCVDVVMDDLVEIHNVSKDYLKSVCGKHVVQKWALDQYSMGAFSTYTPYQITHYSQMLAQNEGRIYFAGEYTAHPHGWIETSMKSAIREAINIHNA,47.6,1.677606952720493,s^(-1),wildtype,SABIO, +train_WT_idx001805,train,kcat,esmc,5,WT,1805,1.1.1.37,Talaromyces emersonii,oxaloacetate,C[C@H](N)C(=O)O,DDRRSPLEECFQQNDYEEFLEIAKNGLKKTXNPKHVXV,6.23,0.7944880466591696,s^(-1),wildtype,SABIO, +train_WT_idx001806,train,kcat,esmc,5,WT,1806,1.1.1.37,Talaromyces emersonii,nad+,NCCC[C@H](N)C(=O)O,DDRRSPLEECFQQNDYEEFLEIAKNGLKKTXNPKHVXV,4.91,0.6910814921229685,s^(-1),wildtype,SABIO, +train_WT_idx001807,train,kcat,esmc,5,WT,1807,1.1.1.37,Talaromyces emersonii,l-malate,NCCCC[C@H](N)C(=O)O,DDRRSPLEECFQQNDYEEFLEIAKNGLKKTXNPKHVXV,6.39,0.8055008581584001,s^(-1),wildtype,SABIO, +train_WT_idx001808,train,kcat,esmc,5,WT,1808,1.1.1.37,Talaromyces emersonii,oxaloacetate,N=C(O)CC[C@H](N)C(=O)O,DDRRSPLEECFQQNDYEEFLEIAKNGLKKTXNPKHVXV,4.91,0.6910814921229685,s^(-1),wildtype,SABIO, +train_WT_idx001809,train,kcat,esmc,5,WT,1809,1.1.1.37,Talaromyces emersonii,nadh,CC[C@H](N)C(=O)O,DDRRSPLEECFQQNDYEEFLEIAKNGLKKTXNPKHVXV,9.35,0.9708116108725178,s^(-1),wildtype,SABIO, +train_WT_idx001811,train,kcat,esmc,5,WT,1811,1.1.1.37,Plasmodium falciparum,nad+,N[C@@H](Cc1ccccc1)C(=O)O,DDRRSPLEECFQQNDYEEFLEIAKNGLKKTXNPKHVXV,10.75,1.0314084642516241,s^(-1),wildtype,SABIO, +train_WT_idx001812,train,kcat,esmc,5,WT,1812,1.1.1.37,Plasmodium falciparum,nad+,N[C@@H](Cc1ccc(O)cc1)C(=O)O,DDRRSPLEECFQQNDYEEFLEIAKNGLKKTXNPKHVXV,3.27,0.5145477526602861,s^(-1),wildtype,SABIO, +train_WT_idx001814,train,kcat,esmc,5,WT,1814,1.1.1.37,Plasmodium falciparum,nad+,CC(C)C[C@H](N)C(=O)O,SCADDRNPLEECFRETDYEEFLEIARNGLTVTSNPKHVVIVGAGMAGLSAAYVLAGAGHQVTVLEASERVGGRVRTYRKKDWYANLGPMRLPTKHRIVREYIRKFGLQLNEFFQENENAWYFIKNIRKRVREVKNNPGILEYPVKPSEEGKSAAQLYVESLRKVVKELKRTNCKYILDKYDTYSTKEYLLKEGNLSPGAVDMIGDLLNEDSGYYVSFIESLKHDDIFGYEKRFDEIVGGMDQLPTSMYEAIKEKVQVHFNARVIEIQQNDRETKVTYQTSANEMPSVTADYVIVCTTSRAARRIKFEPPLPPKKAHALRSVHYRSGTKIFLTCKRKFWEDDGIRGGKSTTDLPSRFIYYPNHNFTSGVGVIIAYGIGDDANFFQALDFKDCADIVINDLSLIHQLPKEDIQTFCRPSMIQRWSLDKYAMGGITTFTPYQFQHFSEALTAPFKRIYFAGEYTAQFHGWIDSTIKSGLTAARDVNRASENPSGIHLSNDN,1.8,0.25527250510330607,s^(-1),wildtype,BRENDA, +train_WT_idx001815,train,kcat,esmc,5,WT,1815,1.1.1.37,Plasmodium falciparum,3-acetylpyridine-adenine dinucleotide,N[C@@H](Cc1ccccc1)C(=O)O,DDRRSPLEECFQQNDYEEFLEIARNSQLYQESLREDSSYHLSFIESLKSDALFSYEKKFWEADGIHGGKVINDLSLIHDLPKREIQALCYPSIKK,17.18,1.2350231594952235,s^(-1),wildtype,SABIO, +train_WT_idx001816,train,kcat,esmc,5,WT,1816,1.1.1.37,Plasmodium falciparum,nadh,CSCC[C@H](N)C(=O)O,DDRRSPLEECFQQNDYEEFLEIARNSQLYQESLREDSSYHLSFIESLKSDALFSYEKKFWEADGIHGGKVINDLSLIHDLPKREIQALCYPSIKK,66.26,1.8212514315459412,s^(-1),wildtype,SABIO, +train_WT_idx001817,train,kcat,esmc,5,WT,1817,1.1.1.37,Plasmodium falciparum,nadh,CC(C)C[C@H](N)C(=O)O,DDRRSPLEECFQQNDYEEFLEIARNSQLYQESLREDSSYHLSFIESLKSDALFSYEKKFWEADGIHGGKVINDLSLIHDLPKREIQALCYPSIKK,47.98,1.6810602436318118,s^(-1),wildtype,SABIO, +train_WT_idx001818,train,kcat,esmc,5,WT,1818,1.1.1.37,Plasmodium falciparum,nadh,N=C(O)C[C@H](N)C(=O)O,MNVFSIFSLVFLAAFGSCADDRRSALEECFREADYEEFLEIARNGLKKTSNPKHVVVVGAGMAGLSAAYVLAGAGHRVTLLEASDRVGGRVNTYRDEKEGWYVNMGPMRLPERHRIVRTYIAKFGLKLNEFFQENENAWYFIRNIRKRVWEVKKDPGVFKYPVKPSEEGKSASQLYRESLKKVIEELKRTNCSYILDKYDTYSTKEYLIKEGNLSRGAVDMIGDLLNEDSSYYLSFIESLKNDDLFSYEKRFDEISDGFDQLPKSMHQAIAEMVHLNAQVIKIQRDAEKVRVAYQTPAKTLSYVTADYVIVCATSRAVRRISFEPPLPPKKAHALRSIHYKSATKIFLTCTRKFWEADGIHGGKSTTDLPSRFIYYPNHNFTSGVGVIVAYVLADDSDFFQALDIKTSADIVINDLSLIHQLPKNEIQALCYPSLIKKWSLDKYTMGALTSFTPYQFQDYIETVAAPVGRIYFAGEYTATVHGWLDSTIKSGLTAARNVNRASQKPSRIHLINDNQL,84.08,1.924692703020186,s^(-1),wildtype,BRENDA, +train_WT_idx001819,train,kcat,esmc,5,WT,1819,1.1.1.37,Plasmodium falciparum,nadh,N=C(N)NCCC[C@H](N)C(=O)O,MNVFSIFSLVFLAAFGSCADDRRSALEECFREADYEEFLEIARNGLKKTSNPKHVVVVGAGMAGLSAAYVLAGAGHRVTLLEASDRVGGRVNTYRDEKEGWYVNMGPMRLPERHRIVRTYIAKFGLKLNEFFQENENAWYFIRNIRKRVWEVKKDPGVFKYPVKPSEEGKSASQLYRESLKKVIEELKRTNCSYILDKYDTYSTKEYLIKEGNLSRGAVDMIGDLLNEDSSYYLSFIESLKNDDLFSYEKRFDEISDGFDQLPKSMHQAIAEMVHLNAQVIKIQRDAEKVRVAYQTPAKTLSYVTADYVIVCATSRAVRRISFEPPLPPKKAHALRSIHYKSATKIFLTCTRKFWEADGIHGGKSTTDLPSRFIYYPNHNFTSGVGVIVAYVLADDSDFFQALDIKTSADIVINDLSLIHQLPKNEIQALCYPSLIKKWSLDKYTMGALTSFTPYQFQDYIETVAAPVGRIYFAGEYTATVHGWLDSTIKSGLTAARNVNRASQKPSRIHLINDNQL,228.75,2.359361102738486,s^(-1),wildtype,BRENDA, +train_WT_idx001821,train,kcat,esmc,5,WT,1821,1.1.1.37,Plasmodium falciparum,oxaloacetate,CC(C)C[C@H](N)C(=O)O,MNVFSIFSLVFLAAFGSCADDRRSALEECFREADYEEFLEIARNGLKKTSNPKHVVVVGAGMAGLSAAYVLAGAGHRVTLLEASDRVGGRVNTYRDEKEGWYVNMGPMRLPERHRIVRTYIAKFGLKLNEFFQENENAWYFIRNIRKRVWEVKKDPGVFKYPVKPSEEGKSASQLYRESLKKVIEELKRTNCSYILDKYDTYSTKEYLIKEGNLSRGAVDMIGDLLNEDSSYYLSFIESLKNDDLFSYEKRFDEISDGFDQLPKSMHQAIAEMVHLNAQVIKIQRDAEKVRVAYQTPAKTLSYVTADYVIVCATSRAVRRISFEPPLPPKKAHALRSIHYKSATKIFLTCTRKFWEADGIHGGKSTTDLPSRFIYYPNHNFTSGVGVIVAYVLADDSDFFQALDIKTSADIVINDLSLIHQLPKNEIQALCYPSLIKKWSLDKYTMGALTSFTPYQFQDYIETVAAPVGRIYFAGEYTATVHGWLDSTIKSGLTAARNVNRASQKPSRIHLINDNQL,1025.05,3.0107450499717583,s^(-1),wildtype,SABIO, +train_WT_idx001822,train,kcat,esmc,5,WT,1822,1.1.1.37,Plasmodium falciparum,oxaloacetate,CC[C@H](C)[C@H](N)C(=O)O,MNVFSIFSLVFLAAFGSCADDRRSALEECFREADYEEFLEIARNGLKKTSNPKHVVVVGAGMAGLSAAYVLAGAGHRVTLLEASDRVGGRVNTYRDEKEGWYVNMGPMRLPERHRIVRTYIAKFGLKLNEFFQENENAWYFIRNIRKRVWEVKKDPGVFKYPVKPSEEGKSASQLYRESLKKVIEELKRTNCSYILDKYDTYSTKEYLIKEGNLSRGAVDMIGDLLNEDSSYYLSFIESLKNDDLFSYEKRFDEISDGFDQLPKSMHQAIAEMVHLNAQVIKIQRDAEKVRVAYQTPAKTLSYVTADYVIVCATSRAVRRISFEPPLPPKKAHALRSIHYKSATKIFLTCTRKFWEADGIHGGKSTTDLPSRFIYYPNHNFTSGVGVIVAYVLADDSDFFQALDIKTSADIVINDLSLIHQLPKNEIQALCYPSLIKKWSLDKYTMGALTSFTPYQFQDYIETVAAPVGRIYFAGEYTATVHGWLDSTIKSGLTAARNVNRASQKPSRIHLINDNQL,66.7,1.824125833916549,s^(-1),wildtype,BRENDA, +train_WT_idx001823,train,kcat,esmc,5,WT,1823,1.1.1.37,Plasmodium falciparum,oxaloacetate,N=C(O)CC[C@H](N)C(=O)O,MNVFSIFSLVFLAAFGSCADDRRSALEECFREADYEEFLEIARNGLKKTSNPKHVVVVGAGMAGLSAAYVLAGAGHRVTLLEASDRVGGRVNTYRDEKEGWYVNMGPMRLPERHRIVRTYIAKFGLKLNEFFQENENAWYFIRNIRKRVWEVKKDPGVFKYPVKPSEEGKSASQLYRESLKKVIEELKRTNCSYILDKYDTYSTKEYLIKEGNLSRGAVDMIGDLLNEDSSYYLSFIESLKNDDLFSYEKRFDEISDGFDQLPKSMHQAIAEMVHLNAQVIKIQRDAEKVRVAYQTPAKTLSYVTADYVIVCATSRAVRRISFEPPLPPKKAHALRSIHYKSATKIFLTCTRKFWEADGIHGGKSTTDLPSRFIYYPNHNFTSGVGVIVAYVLADDSDFFQALDIKTSADIVINDLSLIHQLPKNEIQALCYPSLIKKWSLDKYTMGALTSFTPYQFQDYIETVAAPVGRIYFAGEYTATVHGWLDSTIKSGLTAARNVNRASQKPSRIHLINDNQL,430.4,2.6338722626583326,s^(-1),wildtype,BRENDA, +train_WT_idx001824,train,kcat,esmc,5,WT,1824,1.1.1.37,Thermus thermophilus,nadh,N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O,MNVFSIFSLVFLAAFGSCADDRRSALEECFREADYEEFLEIARNGLKKTSNPKHVVVVGAGMAGLSAAYVLAGAGHRVTLLEASDRVGGRVNTYRDEKEGWYVNMGPMRLPERHRIVRTYIAKFGLKLNEFFQENENAWYFIRNIRKRVWEVKKDPGVFKYPVKPSEEGKSASQLYRESLKKVIEELKRTNCSYILDKYDTYSTKEYLIKEGNLSRGAVDMIGDLLNEDSSYYLSFIESLKNDDLFSYEKRFDEISDGFDQLPKSMHQAIAEMVHLNAQVIKIQRDAEKVRVAYQTPAKTLSYVTADYVIVCATSRAVRRISFEPPLPPKKAHALRSIHYKSATKIFLTCTRKFWEADGIHGGKSTTDLPSRFIYYPNHNFTSGVGVIVAYVLADDSDFFQALDIKTSADIVINDLSLIHQLPKNEIQALCYPSLIKKWSLDKYTMGALTSFTPYQFQDYIETVAAPVGRIYFAGEYTATVHGWLDSTIKSGLTAARNVNRASQKPSRIHLINDNQL,98.82,1.994844849553398,s^(-1),wildtype,SABIO, +train_WT_idx001825,train,kcat,esmc,5,WT,1825,1.1.1.37,Thermus thermophilus,nadh,N[C@@H](CCC(=O)O)C(=O)O,MNVFSIFSLVFLAAFGSCADDRRSALEECFREADYEEFLEIARNGLKKTSNPKHVVVVGAGMAGLSAAYVLAGAGHRVTLLEASDRVGGRVNTYRDEKEGWYVNMGPMRLPERHRIVRTYIAKFGLKLNEFFQENENAWYFIRNIRKRVWEVKKDPGVFKYPVKPSEEGKSASQLYRESLKKVIEELKRTNCSYILDKYDTYSTKEYLIKEGNLSRGAVDMIGDLLNEDSSYYLSFIESLKNDDLFSYEKRFDEISDGFDQLPKSMHQAIAEMVHLNAQVIKIQRDAEKVRVAYQTPAKTLSYVTADYVIVCATSRAVRRISFEPPLPPKKAHALRSIHYKSATKIFLTCTRKFWEADGIHGGKSTTDLPSRFIYYPNHNFTSGVGVIVAYVLADDSDFFQALDIKTSADIVINDLSLIHQLPKNEIQALCYPSLIKKWSLDKYTMGALTSFTPYQFQDYIETVAAPVGRIYFAGEYTATVHGWLDSTIKSGLTAARNVNRASQKPSRIHLINDNQL,790.53,2.897918355719508,s^(-1),wildtype,SABIO, +train_WT_idx001826,train,kcat,esmc,5,WT,1826,1.1.1.37,Thermus thermophilus,nadph,N[C@@H](Cc1ccccc1)C(=O)O,MNVFSIFSLVFLAAFGSCADDRRSALEECFREADYEEFLEIARNGLKKTSNPKHVVVVGAGMAGLSAAYVLAGAGHRVTLLEASDRVGGRVNTYRDEKEGWYVNMGPMRLPERHRIVRTYIAKFGLKLNEFFQENENAWYFIRNIRKRVWEVKKDPGVFKYPVKPSEEGKSASQLYRESLKKVIEELKRTNCSYILDKYDTYSTKEYLIKEGNLSRGAVDMIGDLLNEDSSYYLSFIESLKNDDLFSYEKRFDEISDGFDQLPKSMHQAIAEMVHLNAQVIKIQRDAEKVRVAYQTPAKTLSYVTADYVIVCATSRAVRRISFEPPLPPKKAHALRSIHYKSATKIFLTCTRKFWEADGIHGGKSTTDLPSRFIYYPNHNFTSGVGVIVAYVLADDSDFFQALDIKTSADIVINDLSLIHQLPKNEIQALCYPSLIKKWSLDKYTMGALTSFTPYQFQDYIETVAAPVGRIYFAGEYTATVHGWLDSTIKSGLTAARNVNRASQKPSRIHLINDNQL,142.62,2.154180432111824,s^(-1),wildtype,SABIO, +train_WT_idx001827,train,kcat,esmc,5,WT,1827,1.1.1.37,Thermus thermophilus,deamino-nadh,N[C@@H](CC(=O)O)C(=O)O,MNVFSIFSLVFLAAFGSCADDRRSALEECFREADYEEFLEIARNGLKKTSNPKHVVVVGAGMAGLSAAYVLAGAGHRVTLLEASDRVGGRVNTYRDEKEGWYVNMGPMRLPERHRIVRTYIAKFGLKLNEFFQENENAWYFIRNIRKRVWEVKKDPGVFKYPVKPSEEGKSASQLYRESLKKVIEELKRTNCSYILDKYDTYSTKEYLIKEGNLSRGAVDMIGDLLNEDSSYYLSFIESLKNDDLFSYEKRFDEISDGFDQLPKSMHQAIAEMVHLNAQVIKIQRDAEKVRVAYQTPAKTLSYVTADYVIVCATSRAVRRISFEPPLPPKKAHALRSIHYKSATKIFLTCTRKFWEADGIHGGKSTTDLPSRFIYYPNHNFTSGVGVIVAYVLADDSDFFQALDIKTSADIVINDLSLIHQLPKNEIQALCYPSLIKKWSLDKYTMGALTSFTPYQFQDYIETVAAPVGRIYFAGEYTATVHGWLDSTIKSGLTAARNVNRASQKPSRIHLINDNQL,47.49,1.6766021695820184,s^(-1),wildtype,SABIO, +train_WT_idx001828,train,kcat,esmc,5,WT,1828,1.1.1.37,Trypanosoma cruzi,nadh,NCCc1ccc(O)cc1,KFALFSVLTLLSFHAVFSFTPLHTQHPLDPITKEEFLAVQTIVQNKYPISNNKLAFHYIGVDDPEKDLVLKYETSPTLISIPRKIFVVAIINSQTHEILIDLTIKSIVSDNIHNGYGFPVLSAAEQFLAIDLPLKYPPFIASVNKRGLNISEIVCSSFTMGWFGEEKNSRTVRVDCFMKESTVNIYVRPITGITIVADLDLMKIVEYHDRDTEAVPTAENTEYQVSKQSPPFGPKQHSLTSHQPQGPGFQINGTSVSWANWKFHIGFDVRAGIVISLASIYDLEKHKSRRVLYKGYISELFVPYQDPTEEFYFKTFFDSGEFGFGLSTVSLIPNRDCPPHAQFIDTYIHSADGTPIFLENAICVFEQYGNIMWRHTETGIPNESIEESRTEVDLAIRTVVTVGNYDNVLDWEFKTSGWMKPSIALSGILEIKGTNIKHKDEIKEEIHGKLVSANSIGIYHDHFYIYYLDFDIDGTQNSFEKTSLKTVRIVDGGSKRKSYWTTETQTAKTESDAKITIGLAPAELVVVNPNIKTAVGNEVGYRLIPAIPAHPLLTEDDYPQIRGAFTNYNVWVTPYNRTEKWAGGLYVDHSRGDDTLAVWTKKNREIVNKDIVMWHVVGIHHVPAQEDFPIMPLLSTSFELRPTNFFERNPVLKTLPPRDFTWPGCSN,12.8,1.1072099696478683,s^(-1),wildtype,SABIO, +train_WT_idx001829,train,kcat,esmc,5,WT,1829,1.1.1.37,Trypanosoma cruzi,nadh,COc1ccc(CCN)cc1,KFALFSVLTLLSFHAVFSFTPLHTQHPLDPITKEEFLAVQTIVQNKYPISNNKLAFHYIGVDDPEKDLVLKYETSPTLISIPRKIFVVAIINSQTHEILIDLTIKSIVSDNIHNGYGFPVLSAAEQFLAIDLPLKYPPFIASVNKRGLNISEIVCSSFTMGWFGEEKNSRTVRVDCFMKESTVNIYVRPITGITIVADLDLMKIVEYHDRDTEAVPTAENTEYQVSKQSPPFGPKQHSLTSHQPQGPGFQINGTSVSWANWKFHIGFDVRAGIVISLASIYDLEKHKSRRVLYKGYISELFVPYQDPTEEFYFKTFFDSGEFGFGLSTVSLIPNRDCPPHAQFIDTYIHSADGTPIFLENAICVFEQYGNIMWRHTETGIPNESIEESRTEVDLAIRTVVTVGNYDNVLDWEFKTSGWMKPSIALSGILEIKGTNIKHKDEIKEEIHGKLVSANSIGIYHDHFYIYYLDFDIDGTQNSFEKTSLKTVRIVDGGSKRKSYWTTETQTAKTESDAKITIGLAPAELVVVNPNIKTAVGNEVGYRLIPAIPAHPLLTEDDYPQIRGAFTNYNVWVTPYNRTEKWAGGLYVDHSRGDDTLAVWTKKNREIVNKDIVMWHVVGIHHVPAQEDFPIMPLLSTSFELRPTNFFERNPVLKTLPPRDFTWPGCSN,15.3,1.1846914308175989,s^(-1),wildtype,SABIO, +train_WT_idx001831,train,kcat,esmc,5,WT,1831,1.1.1.37,Trypanosoma cruzi,3-(4-hydroxyphenyl)pyruvate,O=C(O)[C@H]1CCCN1,MRVVVIGAGVIGLSTALCIHERYHSVLQPLDVKVYADRFTPFTTTDVAAGLWQPYTSEPSNPQEANWNQQTFNYLLSHIGSPNAANMGLTPVSGYNLFREAVPDPYWKDMVLGFRKLTPRELDMFPDYRYGWFNTSLILEGRKYLQWLTERLTERGVKFFLRKVESFEEVARGGADVIINCTGVWAGVLQPDPLLQPGRGQIIKVDAPWLKNFIITHDLERGIYNSPYIIPGLQAVTLGGTFQVGNWNEINNIQDHNTIWEGCCRLEPTLKDAKIVGEYTGFRPVRPQVRLEREQLRFGSSNTEVIHNYGHGGYGLTIHWGCALEVAKLFGKVLEERNLLTMPPSHL,10.33333,1.0142402990195936,s^(-1),wildtype,SABIO, +train_WT_idx001833,train,kcat,esmc,5,WT,1833,1.1.1.37,Trypanosoma cruzi,3-(4-hydroxyphenyl)lactate,N[C@H](Cc1ccccc1)C(=O)O,MRVVVIGAGVIGLSTALCIHERYHSVLQPLDVKVYADRFTPFTTTDVAAGLWQPYTSEPSNPQEANWNQQTFNYLLSHIGSPNAANMGLTPVSGYNLFREAVPDPYWKDMVLGFRKLTPRELDMFPDYRYGWFNTSLILEGRKYLQWLTERLTERGVKFFLRKVESFEEVARGGADVIINCTGVWAGVLQPDPLLQPGRGQIIKVDAPWLKNFIITHDLERGIYNSPYIIPGLQAVTLGGTFQVGNWNEINNIQDHNTIWEGCCRLEPTLKDAKIVGEYTGFRPVRPQVRLEREQLRFGSSNTEVIHNYGHGGYGLTIHWGCALEVAKLFGKVLEERNLLTMPPSHL,10.928335,1.0385539995165836,s^(-1),wildtype,SABIO, +train_WT_idx001835,train,kcat,esmc,5,WT,1835,1.1.1.37,Trypanosoma cruzi,nad+,Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C,MRVVVIGAGVIGLSTALCIHERYHSVLQPLDVKVYADRFTPFTTTDVAAGLWQPYTSEPSNPQEANWNQQTFNYLLSHIGSPNAANMGLTPVSGYNLFREAVPDPYWKDMVLGFRKLTPRELDMFPDYRYGWFNTSLILEGRKYLQWLTERLTERGVKFFLRKVESFEEVARGGADVIINCTGVWAGVLQPDPLLQPGRGQIIKVDAPWLKNFIITHDLERGIYNSPYIIPGLQAVTLGGTFQVGNWNEINNIQDHNTIWEGCCRLEPTLKDAKIVGEYTGFRPVRPQVRLEREQLRFGSSNTEVIHNYGHGGYGLTIHWGCALEVAKLFGKVLEERNLLTMPPSHL,21.0,1.3222192947339193,s^(-1),wildtype,SABIO, +train_WT_idx001836,train,kcat,esmc,5,WT,1836,1.1.1.37,Trypanosoma cruzi,nad+,O=O,MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL,189.4,2.2773799746672547,s^(-1),wildtype,SABIO, +train_WT_idx001837,train,kcat,esmc,5,WT,1837,1.1.1.37,Trypanosoma cruzi,nad+,N[C@H](CCC(=O)O)C(=O)O,MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL,30.5,1.4842998393467859,s^(-1),wildtype,SABIO, +train_WT_idx001838,train,kcat,esmc,5,WT,1838,1.1.1.37,Sus scrofa,oxaloacetate,C[C@@H](N)C(=O)O,MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL,347.5,2.540954808926133,s^(-1),wildtype,SABIO, +train_WT_idx001840,train,kcat,esmc,5,WT,1840,1.1.1.370,Paracoccus laeviglucosivorans,nad+,N=C(O)C[C@@H](N)C(=O)O,MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL,660.833335,2.8200919423652993,s^(-1),wildtype,SABIO, +train_WT_idx001841,train,kcat,esmc,5,WT,1841,1.1.1.370,Paracoccus laeviglucosivorans,d-glucose,N=C(O)CC[C@@H](N)C(=O)O,MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL,576.958335,2.7611444517468358,s^(-1),wildtype,SABIO, +train_WT_idx001842,train,kcat,esmc,5,WT,1842,1.1.1.370,Paracoccus laeviglucosivorans,scyllo-inositol,CSCC[C@@H](N)C(=O)O,MHSQKRVVVLGSGVIGLSSALILARKGYSVHILARDLPEDVSSQTFASPWAGANWTPFMTLTDGPRQAKWEESTFKKWVELVPTGHAMWLKGTRRFAQNEDGLLGHWYKDITPNYRPLPSSECPPGAIGVTYDTLSVHAPKYCQYLARELQKLGATFERRTVTSLEQAFDGADLVVNATGLGAKSIAGIDDQAAEPIRGQTVLVKSPCKRCTMDSSDPASPAYIIPRPGGEVICGGTYGVGDWDLSVNPETVQRILKHCLRLDPTISSDGTIEGIEVLRHNVGLRPARRGGPRVEAERIVLPLDRTKSPLSLGRGSARAAKEKEVTLVHAYGFSSAGYQQSWGAAEDVAQLVDEAFQRYHGAARESKL,2338.333335,3.3689064209542634,s^(-1),wildtype,SABIO, +train_WT_idx001843,train,kcat,esmc,5,WT,1843,1.1.1.370,Paracoccus laeviglucosivorans,scyllo-inositol,C[C@@H](N)C(=O)O,MRVCIIGAGVIGHSTAQSIYQHFHDRIAPLTIEVYADVFTPLTTSDGAAGLWQPYLYDKGNVQETKWNKETFQYLLSCLSSPDSVRMGIFLQSGYNLCTEPLPDPSFKDTVLGFRKLTQRELDMFPGYSFGWFNTALMVEGKTYLPWLMDWLRQRKVKFYQRKIGSFKELADIGADVIINCSGVRSGDLQPDPELQPGRGQIIKVDAPWLKHWILTHDSSSGVYNSPYIIPGSRLVTVGGVFQIGNWNLQNSSVDHKGIWEAACKLDPSLQHARIVEDWTGLRPARSKVRLERETIRSGPTSFEVIHNYGHGGFGLTIHRGCAEEAARLFGQILEQKGLLAHSKSRL,190.0,2.278753600952829,s^(-1),wildtype,SABIO, +train_WT_idx001844,train,kcat,esmc,5,WT,1844,1.1.1.370,Paracoccus laeviglucosivorans,scyllo-inositol,N[C@H](Cc1ccccc1)C(=O)O,MRVCIIGAGVIGHSTAQSIYQHFHDRIAPLTIEVYADVFTPLTTSDGAAGLWQPYLYDKGNVQETKWNKETFQYLLSCLSSPDSVRMGIFLQSGYNLCTEPLPDPSFKDTVLGFRKLTQRELDMFPGYSFGWFNTALMVEGKTYLPWLMDWLRQRKVKFYQRKIGSFKELADIGADVIINCSGVRSGDLQPDPELQPGRGQIIKVDAPWLKHWILTHDSSSGVYNSPYIIPGSRLVTVGGVFQIGNWNLQNSSVDHKGIWEAACKLDPSLQHARIVEDWTGLRPARSKVRLERETIRSGPTSFEVIHNYGHGGFGLTIHRGCAEEAARLFGQILEQKGLLAHSKSRL,119.0,2.0755469613925306,s^(-1),wildtype,BRENDA, +train_WT_idx001845,train,kcat,esmc,5,WT,1845,1.1.1.370,Paracoccus laeviglucosivorans,scyllo-inositol,NCCCC[C@@H](N)C(=O)O,MRVCIIGAGVIGHSTAQSIYQHFHDRIAPLTIEVYADVFTPLTTSDGAAGLWQPYLYDKGNVQETKWNKETFQYLLSCLSSPDSVRMGIFLQSGYNLCTEPLPDPSFKDTVLGFRKLTQRELDMFPGYSFGWFNTALMVEGKTYLPWLMDWLRQRKVKFYQRKIGSFKELADIGADVIINCSGVRSGDLQPDPELQPGRGQIIKVDAPWLKHWILTHDSSSGVYNSPYIIPGSRLVTVGGVFQIGNWNLQNSSVDHKGIWEAACKLDPSLQHARIVEDWTGLRPARSKVRLERETIRSGPTSFEVIHNYGHGGFGLTIHRGCAEEAARLFGQILEQKGLLAHSKSRL,42.3,1.6263403673750423,s^(-1),wildtype,BRENDA, +train_WT_idx001846,train,kcat,esmc,5,WT,1846,1.1.1.372,Homo sapiens,glyceraldehyde,N[C@H](CO)C(=O)O,MRVCIIGAGVIGHSTAQSIYQHFHDRIAPLTIEVYADVFTPLTTSDGAAGLWQPYLYDKGNVQETKWNKETFQYLLSCLSSPDSVRMGIFLQSGYNLCTEPLPDPSFKDTVLGFRKLTQRELDMFPGYSFGWFNTALMVEGKTYLPWLMDWLRQRKVKFYQRKIGSFKELADIGADVIINCSGVRSGDLQPDPELQPGRGQIIKVDAPWLKHWILTHDSSSGVYNSPYIIPGSRLVTVGGVFQIGNWNLQNSSVDHKGIWEAACKLDPSLQHARIVEDWTGLRPARSKVRLERETIRSGPTSFEVIHNYGHGGFGLTIHRGCAEEAARLFGQILEQKGLLAHSKSRL,34.5,1.5378190950732742,s^(-1),wildtype,SABIO, +train_WT_idx001847,train,kcat,esmc,5,WT,1847,1.1.1.376,Azospirillum brasilense,l-arabinose,CSCC[C@@H](N)C(=O)O,MPKIAVLGAGINGIASALAIQERLPNCEVTIIAEKFSPNTTSDVAAGLIEPFLCDDDVDRIINWTSATISRIHEYQADGNPGAEEQSGYWLQSVKSEPKWLKLMKNVHILTDAEMKQVARRPEHKFGIFYTTWYLEPTPYIKWCTDKFLKNGGKFKKQKIENIDDVARSYDVTVNCTGLGSRALIGDKEVYPTRGQILKVSCPRVKHFFIDDKYYALLNDSTITLGGTFEAHQWDLTINSELSQKILKENIHNIPSLRTAQILSSHVDMRPSRGTVRLQAELGRSLVHNYGHGGSGITLHWGCALECAEIVENVLKMKKSKL,4.98,0.6972293427597176,s^(-1),wildtype,SABIO, +train_WT_idx001848,train,kcat,esmc,5,WT,1848,1.1.1.376,Azospirillum brasilense,l-arabinose,O=O,MAKIVVIGAGVAGLTTALQLLRKGHEVTIVSEFTPGDLSIGYTSPWAGANWLTFYDGGKLADYDAVSYPILRELARSSPEAGIRLISQRSHVLKRDLPKLEVAMSAICQRNPWFKNTVDSFEIIEDRSRIVHDDVAYLVEFRSVCIHTGVYLNWLMSQCLSLGATVVKRRVNHIKDANLLHSSGSRPDVIVNCSGLFARFLGGVEDKKMYPIRGQVVLVRNSLPFMASFSSTPEKENEDEALYIMTRFDGTSIIGGCFQPNNWSSEPDPSLTHRILSRALDRFPELTKDGPLDIVRECVGHRPGREGGPRVELEKIPGVGFVVHNYGAAGAGYQSSYGMADEAVSYVERALTRPNL,52.5,1.7201593034059568,s^(-1),wildtype,SABIO, +train_WT_idx001849,train,kcat,esmc,5,WT,1849,1.1.1.376,Azospirillum brasilense,l-arabinose,C[C@@H](N)C(=O)O,MPKIAVLGAGINGIASALAIQERLPNCEVTIIAEKFSPNTTSDVAAGLIEPFLCDDDVDRIINWTSATISRIHEYQADGNPGAEEQSGYWLQSVKSEPKWLKLMKNVHILTDAEMKQVARRPEHKFGIFYTTWYLEPTPYIKWCTDKFLKNGGKFKKQKIENIDDVARSYDVTVNCTGLGSRALIGDKEVYPTRGQILKVSCPRVKHFFIDDKYYALLNDSTITLGGTFEAHQWDLTINSELSQKILKENIHNIPSLRTAQILSSHVDMRPSRGTVRLQAELGRSLVHNYGHGGSGITLHWGCALECAEIVENVLKMKKSKL,14.9,1.173186268412274,s^(-1),wildtype,SABIO, +train_WT_idx001850,train,kcat,esmc,5,WT,1850,1.1.1.376,Azospirillum brasilense,l-arabinose,N[C@H](Cc1ccccc1)C(=O)O,MRVVVIGAGVIGLSTALCIHERYHSVLQPLDIKVYADRFTPLTTTDVAAGLWQPYLSDPNNPQEADWSQQTFDYLLSHVHSPNAENLGLFLISGYNLFHEAIPDPSWKDTVLGFRKLTPRELDMFPDYGYGWFHTSLILEGKNYLQWLTERLTERGVKFFQRKVESFEEVAREGADVIVNCTGVWAGALQRDPLLQPGRGQIMKVDAPWMKHFILTHDPERGIYNSPYIIPGTQTVTLGGIFQLGNWSELNNIQDHNTIWEGCCRLEPTLKNARIIGERTGFRPVRPQIRLEREQLRTGPSNTEVIHNYGHGGYGLTIHWGCALEAAKLFGRILEEKKLSRMPPSHL,15.5,1.1903316981702914,s^(-1),wildtype,SABIO, +train_WT_idx001851,train,kcat,esmc,5,WT,1851,1.1.1.376,Azospirillum brasilense,l-arabinose,N[C@H](CO)C(=O)O,MRVVVIGAGVIGLSTALCIHERYHSVLQPLDIKVYADRFTPLTTTDVAAGLWQPYLSDPNNPQEADWSQQTFDYLLSHVHSPNAENLGLFLISGYNLFHEAIPDPSWKDTVLGFRKLTPRELDMFPDYGYGWFHTSLILEGKNYLQWLTERLTERGVKFFQRKVESFEEVAREGADVIVNCTGVWAGALQRDPLLQPGRGQIMKVDAPWMKHFILTHDPERGIYNSPYIIPGTQTVTLGGIFQLGNWSELNNIQDHNTIWEGCCRLEPTLKNARIIGERTGFRPVRPQIRLEREQLRTGPSNTEVIHNYGHGGYGLTIHWGCALEAAKLFGRILEEKKLSRMPPSHL,4.0,0.6020599913279624,s^(-1),wildtype,SABIO, +train_WT_idx001852,train,kcat,esmc,5,WT,1852,1.1.1.376,Azospirillum brasilense,l-arabinose,Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C,MRVVVIGAGVIGLSTALCIHERYHSVLQPLDIKVYADRFTPLTTTDVAAGLWQPYLSDPNNPQEADWSQQTFDYLLSHVHSPNAENLGLFLISGYNLFHEAIPDPSWKDTVLGFRKLTPRELDMFPDYGYGWFHTSLILEGKNYLQWLTERLTERGVKFFQRKVESFEEVAREGADVIVNCTGVWAGALQRDPLLQPGRGQIMKVDAPWMKHFILTHDPERGIYNSPYIIPGTQTVTLGGIFQLGNWSELNNIQDHNTIWEGCCRLEPTLKNARIIGERTGFRPVRPQIRLEREQLRTGPSNTEVIHNYGHGGYGLTIHWGCALEAAKLFGRILEEKKLSRMPPSHL,11.003335,1.0415243353929042,s^(-1),wildtype,SABIO, +train_WT_idx001853,train,kcat,esmc,5,WT,1853,1.1.1.376,Azospirillum brasilense,l-arabinose,Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)c2cc1C,MPKIAVLGAGINGIASALAIQERLPNCEVTIIAEKFSPNTTSDVAAGLIEPFLCDDDVDRIINWTSATISRIHEYQADGNPGAEEQSGYWLQSVKSEPKWLKLMKNVHILTDAEMKQVARRPEHKFGIFYTTWYLEPTPYIKWCTDKFLKNGGKFKKQKIENIDDVARSYDVTVNCTGLGSRALIGDKEVYPTRGQILKVSCPRVKHFFIDDKYYALLNDSTITLGGTFEAHQWDLTINSELSQKILKENIHNIPSLRTAQILSSHVDMRPSRGTVRLQAELGRSLVHNYGHGGSGITLHWGCALECAEIVENVLKMKKSKL,1.51,0.17897694729316943,s^(-1),wildtype,BRENDA, +train_WT_idx001854,train,kcat,esmc,5,WT,1854,1.1.1.376,Azospirillum brasilense,l-arabinose,N[C@H](Cc1cnc[nH]1)C(=O)O,MRVVVIGAGVIGLSTALCIHERYHSVLQPLDIKVYADRFTPLTTTDVAAGLWQPYLSDPNNPQEADWSQQTFDYLLSHVHSPNAENLGLFLISGYNLFHEAIPDPSWKDTVLGFRKLTPRELDMFPDYGYGWFHTSLILEGKNYLQWLTERLTERGVKFFQRKVESFEEVAREGADVIVNCTGVWAGALQRDPLLQPGRGQIMKVDAPWMKHFILTHDPERGIYNSPYIIPGTQTVTLGGIFQLGNWSELNNIQDHNTIWEGCCRLEPTLKNARIIGERTGFRPVRPQIRLEREQLRTGPSNTEVIHNYGHGGYGLTIHWGCALEAAKLFGRILEEKKLSRMPPSHL,0.68,-0.16749108729376366,s^(-1),wildtype,BRENDA, +train_WT_idx001855,train,kcat,esmc,5,WT,1855,1.1.1.376,Azospirillum brasilense,l-arabinose,NCCc1c[nH]c2ccc(O)cc12,MTDLEKPNLAGHMFDVGLIGGGISGLAAAKLLSEYKINVLVLEARDRVGGRTYTVRNEHVKWVDVGGAYVGPTQNRILRLSKELGIETYKVNVNERLVQYVKGKTYPFRGAFPPVWNPLAYLDYNNLWRTMDEMGKEIPVDAPWQARHAQEWDKMTMKDLIDKICWTKTAREFAYLFVNINVTSEPHEVSALWFLWYVRQCGGTARIFSVTNGGQERKFVGGSGQVSEQIMGLLGDKVKLSSPVTYIDQTDDNIIVETLNHEHYECKYVISAIPPILTAKIHFKPELPPERNQLIQRLPMGAVIKCMVYYKEAFWKKKDYCGCMIIEDEEAPIAITLDDTKPDGSLPAIMGFILARKADRQAKLHKDIRKRKICELYAKVLGSQEALYPVHYEEKNWCEEQYSGGCYTAYFPPGIMTQYGRVIRQPVGRIYFAGTETATQWSGYMEGAVEAGERAAREVLNALGKVAKKDIWVEEPESKDVPAIEITHTFLERNLPSVPGLLKITGVSTSVALLCFVLYKIKKLPC,2.990006333335,0.4756721082339713,s^(-1),wildtype,BRENDA, +train_WT_idx001857,train,kcat,esmc,5,WT,1857,1.1.1.376,Azospirillum brasilense,nadp+,Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C,MSDNDELQQIAHLRREYTKGGLRRRDLPADPLTLFERWLSQACEAKLADPTAMVVATVDEHGQPYQRIVLLKHYDEKGMVFYTNLGSRKAHQIENNPRVSLLFPWHTLERQVMVIGKAERLSTLEVMKYFHSRPRDSQIGAWVSKQSSRISARGILESKFLELKQKFQQGEVPLPSFWGGFRVSLEQIEFWQGGEHRLHDRFLYQRENDAWKIDRLAP,1.72,0.23552844690754893,s^(-1),wildtype,SABIO, +train_WT_idx001858,train,kcat,esmc,5,WT,1858,1.1.1.376,Azospirillum brasilense,nadp+,CN,MLGNFRFDDMVEKLSRRVAGQTSRRSVIGKLGTAMLGIGLVPLLPVDRRGRVSRANAADAPAGTDPRAKWVPQDNDIQACDYWRHCSIDGNICDCSGGSLTNCPPGTKLATASWVASCYNPTDGQSYLIAYRDCCGYNVSGRCPCLNTEGELPVYRPEFANDIIWCFGAEDDAMTYHCTISPIVGKAS,30.0,1.4771212547196624,s^(-1),wildtype,BRENDA, +train_WT_idx001859,train,kcat,esmc,5,WT,1859,1.1.1.376,Azospirillum brasilense,nadp+,CN,MALPPNFMPLFRASLIGLGLGCSALALAASAQDAPEAETQAQETQGQAAARAAAADLAAGQDDEPRILEAPAPDARRVYVNDPAHFAAVTQQFVIDGEAGRVIGMIDGGFLPNPVVADDGSFIAHASTVFSRIARGERTDYVEVFDPVTLLPTADIELPDAPRFLVGTYPWMTSLTPDGKTLLFYQFSPAPAVGVVDLEGKAFKRMLDVPDCYHIFPTAPDTFFMHCRDGSLAKVAFGTEGTPEITHTEVFHPEDEFLINHPAYSQKAGRLVWPTYTGKIHQIDLSSGDAKFLPAVEALTEAERADGWRPGGWQQVAYHRALDRIYLLVDQRDEWRHKTASRLLVVLDAKTGERLAKFEMGHEIDSINVSQDEKPLLYALSTGDKTLYIHDAESGEELRSVNQLGHGPQVITTADMG,30.0,1.4771212547196624,s^(-1),wildtype,BRENDA, +train_WT_idx001860,train,kcat,esmc,5,WT,1860,1.1.1.376,Azospirillum brasilense,d-talose,O=C([O-])C1=NCCC1,MTALSPIPVFDAADTAALLAYPALLATLGQAVADYAAGEIVSPERLVVPLQAGGVMLSMPSSARDLATHKLVNVCPGNGARGLPTILGQVTAYDASTGEMRFALDGPTVTGRRTAAVTALGIQALHGAAPRDILLIGTGKQAANHAEALAAIFPEARLHVRGTSADSAAAFCAAHRAQAPRLVPLDGDAIPDAIDVVVTLTTSRTPVYREAAREGRLVVGVGAFTADAAEIDANTVRASRLVVDDPAGARHEAGDLIVAQVDWQHVASLADVLGGTFDRSGPLLFKSVGCAAWDLAACRTARDALAARRAG,615.0,2.788875115775417,s^(-1),wildtype,SABIO, +train_WT_idx001861,train,kcat,esmc,5,WT,1861,1.1.1.376,Azospirillum brasilense,d-talose,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MTALSPIPVFDAADTAALLAYPALLATLGQAVADYAAGEIVSPERLVVPLQAGGVMLSMPSSARDLATHKLVNVCPGNGARGLPTILGQVTAYDASTGEMRFALDGPTVTGRRTAAVTALGIQALHGAAPRDILLIGTGKQAANHAEALAAIFPEARLHVRGTSADSAAAFCAAHRAQAPRLVPLDGDAIPDAIDVVVTLTTSRTPVYREAAREGRLVVGVGAFTADAAEIDANTVRASRLVVDDPAGARHEAGDLIVAQVDWQHVASLADVLGGTFDRSGPLLFKSVGCAAWDLAACRTARDALAARRAG,161.5,2.2081725266671217,s^(-1),wildtype,BRENDA, +train_WT_idx001862,train,kcat,esmc,5,WT,1862,1.1.1.376,Azospirillum brasilense,d-xylose,O=C(O)[C@@H]1CCCN1,MTALSPIPVFDAADTAALLAYPALLATLGQAVADYAAGEIVSPERLVVPLQAGGVMLSMPSSARDLATHKLVNVCPGNGARGLPTILGQVTAYDASTGEMRFALDGPTVTGRRTAAVTALGIQALHGAAPRDILLIGTGKQAANHAEALAAIFPEARLHVRGTSADSAAAFCAAHRAQAPRLVPLDGDAIPDAIDVVVTLTTSRTPVYREAAREGRLVVGVGAFTADAAEIDANTVRASRLVVDDPAGARHEAGDLIVAQVDWQHVASLADVLGGTFDRSGPLLFKSVGCAAWDLAACRTARDALAARRAG,4.2316665,0.6265114333851362,s^(-1),wildtype,SABIO, +train_WT_idx001864,train,kcat,esmc,5,WT,1864,1.1.1.376,Azospirillum brasilense,nad+,O=C(O)C1CSCN1,MSVGFIGAGQLAFALAKGFTAAGVLAAHKIMASSPDMDLATVSALRKMGVKLTPHNKETVQHSDVLFLAVKPHIIPFILDEIGADIEDRHIVVSCAAGVTISSIEKKLSAFRPAPRVIRCMTNTPVVVREGATVYATGTHAQVEDGRLMEQLLSSVGFCTEVEEDLIDAVTGLSGSGPAYAFTALDALADGGVKMGLPRRLAVRLGAQALLGAAKMLLHSEQHPGQLKDNVSSPGGATIHALHVLESGGFRSLLINAVEASCIRTRELQSMADQEQVSPAAIKKTILDKVKLDSPAGTALSPSGHTKLLPRSLAPAGKD,55.0,1.7403626894942439,s^(-1),wildtype,SABIO, +train_WT_idx001865,train,kcat,esmc,5,WT,1865,1.1.1.376,Azospirillum brasilense,nad+,N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21,MSKLISDAIAAEDASKWNTSYELYPPRSEKAEEDMMKVLVPNFMHQSPVFLDLTWGAGGRTSGTTMRLCKDLQHAHPDTPINMHITCTNTPKGLIKETLEFAKTHGIRNILALRGDPPSGEEFQVDPDGFACARDLVRYIRDTYGDYFCVSVAGYPEGHPSRIAENGTISHEDHQKELEYLKEKVDAGASFIITQLFYDASLYVKFVKRCREVGITVPILAGLLPITTYAGFVRMVSLCKTSVPSDVKKRVEELKENPDGLKEYGVEQCVQMIECIRASGLDYHHLHFYTLNNSAQIFKILKRLNALVE,11.1,1.0453229787866574,s^(-1),wildtype,BRENDA, +train_WT_idx001866,train,kcat,esmc,5,WT,1866,1.1.1.376,Azospirillum brasilense,nad+,CC1=CC(=O)c2ccccc2C1=O,MSFFHASQRDALNQSLAEVQGQINVSFEFFPPRTSEMEQTLWNSIDRLSSLKPKFVSVTYGANSGERDRTHSIIKGIKDRTGLEAAPHLTCIDATPDELRTIARDYWNNGIRHIVALRGDLPPGSGKPEMYASDLVTLLKEVADFDISVAAYPEVHPEAKSAQADLLNLKRKVDAGANRAITQFFFDVESYLRFRDRCVSAGIDVEIIPGILPVSNFKQAKKFADMTNVRIPAWMAQMFDGLDDDAETRKLVGANIAMDMVKILSREGVKDFHFYTLNRAEMSYAICHTLGVRPGL,3.2,0.505149978319906,s^(-1),wildtype,BRENDA, +train_WT_idx001867,train,kcat,esmc,5,WT,1867,1.1.1.38,Homo sapiens,l-malate,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MSFFHASQRDALNQSLAEVQGQINVSFEFFPPRTSEMEQTLWNSIDRLSSLKPKFVSVTYGANSGERDRTHSIIKGIKDRTGLEAAPHLTCIDATPDELRTIARDYWNNGIRHIVALRGDLPPGSGKPEMYASDLVTLLKEVADFDISVAAYPEVHPEAKSAQADLLNLKRKVDAGANRAITQFFFDVESYLRFRDRCVSAGIDVEIIPGILPVSNFKQAKKFADMTNVRIPAWMAQMFDGLDDDAETRKLVGANIAMDMVKILSREGVKDFHFYTLNRAEMSYAICHTLGVRPGL,55.0,1.7403626894942439,s^(-1),wildtype,SABIO, +train_WT_idx001869,train,kcat,esmc,5,WT,1869,1.1.1.38,Homo sapiens,l-malate,O=C([O-])C1=NCCC1,MIRMTLDEVRELAVRILRRHAFSEAHVQAVADTLVAGERDECASHGIWRLLGCIATLKAGKVSADAEPELHDIAPGLLRVDAHGGFSQCAFRLGLPHLLEKARSQGIAAMAVNRCVHFSALWVEVEALTEAGLVALATTPSHAWVAPAGGRKPIFGTNPIAFGWPRPDGPPFVFDFATSAVARGEIQLHERAGKPIPLGWGVDEQGEPTTDASAALRGAMLTFGGHKGSALAAMVELLAGPLIGDLTSAESLAYDEGSRSSPYGGELLIAIDPRRMLGASAEEHLARAETLFEGIVEQGARLPSQRRFEARERSARDGVTIPEALHRELLALLE,41.668335,1.6198061470913279,s^(-1),wildtype,SABIO, +train_WT_idx001870,train,kcat,esmc,5,WT,1870,1.1.1.38,Homo sapiens,l-malate,O=C(O)[C@@H]1CCCN1,MIRMTLDEVRELAVRILRRHAFSEAHVQAVADTLVAGERDECASHGIWRLLGCIATLKAGKVSADAEPELHDIAPGLLRVDAHGGFSQCAFRLGLPHLLEKARSQGIAAMAVNRCVHFSALWVEVEALTEAGLVALATTPSHAWVAPAGGRKPIFGTNPIAFGWPRPDGPPFVFDFATSAVARGEIQLHERAGKPIPLGWGVDEQGEPTTDASAALRGAMLTFGGHKGSALAAMVELLAGPLIGDLTSAESLAYDEGSRSSPYGGELLIAIDPRRMLGASAEEHLARAETLFEGIVEQGARLPSQRRFEARERSARDGVTIPEALHRELLALLE,3.4183335,0.5338144311594897,s^(-1),wildtype,SABIO, +train_WT_idx001871,train,kcat,esmc,5,WT,1871,1.1.1.38,Homo sapiens,l-malate,O=C(O)[C@@H]1CCCCN1,MIRMTLDEVRELAVRILRRHAFSEAHVQAVADTLVAGERDECASHGIWRLLGCIATLKAGKVSADAEPELHDIAPGLLRVDAHGGFSQCAFRLGLPHLLEKARSQGIAAMAVNRCVHFSALWVEVEALTEAGLVALATTPSHAWVAPAGGRKPIFGTNPIAFGWPRPDGPPFVFDFATSAVARGEIQLHERAGKPIPLGWGVDEQGEPTTDASAALRGAMLTFGGHKGSALAAMVELLAGPLIGDLTSAESLAYDEGSRSSPYGGELLIAIDPRRMLGASAEEHLARAETLFEGIVEQGARLPSQRRFEARERSARDGVTIPEALHRELLALLE,2.25,0.3521825181113625,s^(-1),wildtype,SABIO, +train_WT_idx001872,train,kcat,esmc,5,WT,1872,1.1.1.38,Homo sapiens,l-malate,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MVRPLNCIVAVSQNMGIGKNGDLPWPPLRNEFQYFQRMTTVSSVEGKQNLVIMGRKTWFSIPEKNRPLKDRINIVLSRELKEPPKGAHFLAKSLDDALELIEDPELTNKVDVVWIVGGSSVYKEAMNKPGHVRLFVTRIMQEFESDAFFPEIDFEKYKLLPEYPGVPLDVQEEKGIKYKFEVYEKNN,5.8,0.7634279935629373,s^(-1),wildtype,SABIO, +train_WT_idx001873,train,kcat,esmc,5,WT,1873,1.1.1.38,Homo sapiens,l-malate,N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2,MERSSNEVSNPVAGNFVFPSNATFGMGDRVRKKSGAAWQGQIVGWYCTNLTPEGYAVESEAHPGSVQIYPVAALERIN,1.4,0.14612803567823798,s^(-1),wildtype,SABIO, +train_WT_idx001874,train,kcat,esmc,5,WT,1874,1.1.1.38,Homo sapiens,l-malate,N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2,MISLIAALAVDRVIGMENAMPWNLPADLAWFKRNTLNKPVIMGRHTWESIGRPLPGRKNIILSSQPGTDDRVTWVKSVDEAIAACGDVPEIMVIGGGRVYEQFLPKAQKLYLTHIDAEVEGDTHFPDYEPDDWESVFSEFHDADAQNSHSYCFEILERR,29.0,1.462397997898956,s^(-1),wildtype,SABIO, +train_WT_idx001875,train,kcat,esmc,5,WT,1875,1.1.1.38,Homo sapiens,fumarate,N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2,MMEQVCDVFDIYAICACCKVESKNEGKKNEVFNNYTFRGLGNKGVLPWKCNSLDMKYFRAVTTYVNESKYEKLKYKRCKYLNKETVDNVNDMPNSKKLQNVVVMGRTNWESIPKKFKPLSNRINVILSRTLKKEDFDEDVYIINKVEDLIVLLGKLNYYKCFIIGGSVVYQEFLEKKLIKKIYFTRINSTYECDVFFPEINENEYQIISVSDVYTSNNTTLDFIIYKKTNNKMLNEQNCIKGEEKNNDMPLKNDDKDTCHMKKLTEFYKNVDKYKINYENDDDDEEEDDFVYFNFNKEKEEKNKNSIHPNDFQIYNSLKYKYHPEYQYLNIIYDIMMNGNKQSDRTGVGVLSKFGYIMKFDLSQYFPLLTTKKLFLRGIIEELLWFIRGETNGNTLLNKNVRIWEANGTREFLDNRKLFHREVNDLGPIYGFQWRHFGAEYTNMYDNYENKGVDQLKNIINLIKNDPTSRRILLCAWNVKDLDQMALPPCHILCQFYVFDGKLSCIMYQRSCDLGLGVPFNIASYSIFTHMIAQVCNLQPAQFIHVLGNAHVYNNHIDSLKIQLNRIPYPFPTLKLNPDIKNIEDFTISDFTIQNYVHHEKISMDMAA,1.24,0.09342168516223508,s^(-1),wildtype,SABIO, +train_WT_idx001876,train,kcat,esmc,5,WT,1876,1.1.1.38,Homo sapiens,fumarate,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MNQQKSLTLIVALTTSYGIGRSNSLPWKLKKEISYFKRVTSFVPTFDSFESMNVVLMGRKTWESIPLQFRPLKGRINVVITRNESLDLGNGIHSAKSLDHALELLYRTYGSESSVQINRIFVIGGAQLYKAAMDHPKLDRIMATIIYKDIHCDVFFPLKFRDKEWSSVWKKEKHSDLESWVGTKVPHGKINEDGFDYEFEMWTRDL,259.5,2.414137362184477,s^(-1),wildtype,SABIO, +train_WT_idx001879,train,kcat,esmc,5,WT,1879,1.1.1.38,Homo sapiens,fumarate,CN(Cc1cnc2nc(=N)[nH]c(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1,MDWQKSLTLIVALTLSRGIGLKNDLPWKLKSDMMFFSRVTSGLLVTRSTGQMNVVLMGRKTWESLPAHSRPLKNRINVVISRQEVLDLGGGAYHARSLDDALALLSQIYDSTSKIQLNRVFVIGGGELYKAAMEHSRLNRIIATVIHNEVDCDVFFPIDFRSSQSCLPWRKQDHSVLEAWVGSKVPQGKINENGFIYEFEMWIRDI,53.0,1.7242758696007892,s^(-1),wildtype,SABIO, +train_WT_idx001880,train,kcat,esmc,5,WT,1880,1.1.1.38,Homo sapiens,fumarate,COc1cc(Cc2c[nH]c(=N)[nH]c2=N)cc(OC)c1OC,MVGSLNCIVAVSQNMGIGKNGDLPWPPLRNEFRYFQRMTTTSSVEGKQNLVIMGKKTWFSIPEKNRPLKGRINLVLSRELKEPPQGAHFLSRSLDDALKLTEQPELANKVDMVWIVGGSSVYKEAMNHPGHLKLFVTRIMQDFESDTFFPEIDLEKYKLLPEYPGVLSDVQEEKGIKYKFEVYEKND,40.0,1.6020599913279625,s^(-1),wildtype,SABIO, +train_WT_idx001881,train,kcat,esmc,5,WT,1881,1.1.1.38,Homo sapiens,fumarate,N=c1nc(O)c2c([nH]1)NCC(CNc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)=N2,MTAFLWAQDRDGLIGKDGHLPWHLPDDLHYFRAQTVGKIMVVGRRTYESFPKRPLPERTNVVLTHQEDYQAQGAVVVHDVAAVFAYAKQHPDQELVIAGGAQIFTAFKDDVDTLLVTRLAGSFEGDTKMIPLNWDDFTKVSSRTVEDTNPALTHTYEVWQKKA,25.0,1.3979400086720377,s^(-1),wildtype,SABIO, +train_WT_idx001882,train,kcat,esmc,5,WT,1882,1.1.1.38,Homo sapiens,fumarate,N=c1nc(O)c2nc(CNc3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,MTAFLWAQDRDGLIGKDGHLPWHLPDDLHYFRAQTVGKIMVVGRRTYESFPKRPLPERTNVVLTHQEDYQAQGAVVVHDVAAVFAYAKQHPDQELVIAGGAQIFTAFKDDVDTLLVTRLAGSFEGDTKMIPLNWDDFTKVSSRTVEDTNPALTHTYEVWQKKA,0.06,-1.2218487496163564,s^(-1),wildtype,SABIO, +train_WT_idx001883,train,kcat,esmc,5,WT,1883,1.1.1.38,Homo sapiens,fumarate,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MVGSLNCIVAVSQNMGIGKNGDLPWPPLRNEFRYFQRMTTTSSVEGKQNLVIMGKKTWFSIPEKNRPLKGRINLVLSRELKEPPQGAHFLSRSLDDALKLTEQPELANKVDMVWIVGGSSVYKEAMNHPGHLKLFVTRIMQDFESDTFFPEIDLEKYKLLPEYPGVLSDVQEEKGIKYKFEVYEKND,31.2,1.4941545940184429,s^(-1),wildtype,SABIO, +train_WT_idx001884,train,kcat,esmc,5,WT,1884,1.1.1.38,Homo sapiens,mg2+,Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C,MNMLVINGTPRKHGRTRIAASYIAALYHTDLIDLSEFVLPVFNGEAEQSELLKVQELKQRVTKADAIVLLSPEYHSGMSGALKNALDFLSSEQFKYKPVALLAVAGGGKGGINALNNMRTVMRGVYANVIPKQLVLDPVHIDVENATVAENIKESIKELVEELSMFAKAGNPGV,60.0,1.7781512503836436,s^(-1),wildtype,SABIO, +train_WT_idx001885,train,kcat,esmc,5,WT,1885,1.1.1.38,Homo 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mays,nadp+,CC(C)C[C@H](N)C(=O)O,MAAVTLHLRAETKPLEARAALTPTTVKKLIAKGFKIYVEDSPQSTFNINEYRQAGAIIVPAGSWKTAPRDRIIIGLKEMPETDTFPLVHEHIQFAHCYKDQAGWQNVLMRFIKGHGTLYDLEFLENDQGRRVAAFGFYAGFAGAALGVRDWAFKQTHSDDEDLPAVSPYPNEKALVKDVTKDYKEALATGARKPTVLIIGALGRCGSGAIDLLHKVGIPDANILKWDIKETSRGGPFDEIPQADIFINCIYLSKPIAPFTNMEKLNNPNRRLRTVVDVSADTTNPHNPIPIYTVATVFNKPTVLVPTTAGPKLSVISIDHLPSLLPREASEFFSHDLLPSLELLPQRKTAPVWVRAKKLFDRHCARVKRSSRL,20.0,1.3010299956639813,s^(-1),wildtype,SABIO, +train_WT_idx001928,train,kcat,esmc,5,WT,1928,1.1.1.40,Zea mays,nadp+,O=C(O)CC(=O)C(=O)O,MAAVTLHLRAETKPLEARAALTPTTVKKLIAKGFKIYVEDSPQSTFNINEYRQAGAIIVPAGSWKTAPRDRIIIGLKEMPETDTFPLVHEHIQFAHCYKDQAGWQNVLMRFIKGHGTLYDLEFLENDQGRRVAAFGFYAGFAGAALGVRDWAFKQTHSDDEDLPAVSPYPNEKALVKDVTKDYKEALATGARKPTVLIIGALGRCGSGAIDLLHKVGIPDANILKWDIKETSRGGPFDEIPQADIFINCIYLSKPIAPFTNMEKLNNPNRRLRTVVDVSADTTNPHNPIPIYTVATVFNKPTVLVPTTAGPKLSVISIDHLPSLLPREASEFFSHDLLPSLELLPQRKTAPVWVRAKKLFDRHCARVKRSSRL,20.0,1.3010299956639813,s^(-1),wildtype,SABIO, 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mays,nadp+,CCNCCCNCCCNCCCNCC,MAFPGPRVLVVGSGIAGLGAAQKLCSHRAAPHLRVLEATASAGGRIRSERCFGGVVELGAHWIHGPSQDNPVFQLAAEFGLLGEKELSEENQLVDTGGHVALPSMIWSSSGTSVSLELMTEMARLFYGLIERTREFLNESETPMASVGEFLKKEISQQVASWTEDDEDTRKRKLAILNTFFNIECCVSGTHSMDLVALAPFGEYTVLPGLDCILAGGYQGLTDRILASLPKDTVAFDKPVKTIHWNGSFQEAAFPGETFPVLVECEDGARLPAHHVIVTVPLGFLKEHQDTFFEPPLPAKKAEAIKKLGFGTNNKIFLEFEEPFWEPDCQFIQVVWEDTSPLQDTALSLQDTWFKKLIGFLVQPSFESSHVLCGFIAGLESEFMETLSDEEVLLSLTQVLRRVTGNPQLPAAKSVRRSQWHSAPYTRGSYSYVAVGSTGDDLDLMAQPLPEDGTGTQLQVLFAGEATHRTFYSTTHGALLSGWREADRLVSLWDSQVEQSRPRL,1.93,0.28555730900777376,s^(-1),wildtype,SABIO, +train_WT_idx001933,train,kcat,esmc,5,WT,1933,1.1.1.40,Zea 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mays,nadp+,C=Cc1c(C)c2cc3[n-]c(cc4nc(cc5nc(cc1[n-]2)C(C)=C5CCC(C)=O)C(CCC(C)=O)=C4C)c(C)c3C=C.[Fe+5],MAMANLARRKGYAVVLSSRSSLCLTRWRGFASGSDENDVVVIGGGPGGYVAAIKAAQLGLKTTCIEKRGTLGGTCLNVGCIPSKALLHSSHMYHEAKHAFANHGVKFSSVEVDLPAMMAQKDKAVSNLTKGIEGLFKKNKVNYVKGYGKLVSPSEVSVDTTEGGNTVVKGKHIIIATGSDVKSLPGITIDEKKVVSSTGALALTEIPKRLIVIGAGYIGLEMGSVWGRLGSEITVVEFASEIVPTMDAEVRKQFQRSLEKQGMKFKLKTKVVGVDTSGDGVKLTLEPAAGGDQTTLEADVVLVSAGRTPFTAELGLDKIGVETDKIGRILVNERFATNVSGVYAIGDVIPGPMLAHKAEEDGVACVEYIAGKVGHVDYDKVPGVVYTMPEVASVGKTEEQVKELGVEYRVGKFPFLANSRAKAIDNAEGLVKILAEKETDKILGVHIMAPNAGELIHEAAIALQYDASSEDIARVCHAHPTMSEAVKEAAMATYDKPIHI,1.6,0.2041199826559248,s^(-1),wildtype,SABIO, +train_WT_idx001945,train,kcat,esmc,5,WT,1945,1.1.1.40,Zea 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mays,nadp+,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MVGRRALIVLAHSERTSFNYAMKEAAAAALKKKGWEVVESDLYAMNFNPIISRKDITGKLKDPANFQYPAESVLAYKEGHLSPDIVAEQKKLEAADLVIFQFPLQWFGVPAILKGWFERVFIGEFAYTYAAMYDKGPFRSKKAVLSITTGGSGSMYSLQGIHGDMNVILWPIQSGILHFCGFQVLEPQLTYSIGHTPADARIQILEGWKKRLENIWDETPLYFAPSSLFDLNFQAGFLMKKEVQDEEKNKKFGLSVGHHLGKSIPTDNQIKARK,1070.0,3.0293837776852097,s^(-1),wildtype,SABIO, +train_WT_idx001953,train,kcat,esmc,5,WT,1953,1.1.1.40,Zea mays,nadp+,N=C(O)c1cc(N2CC2)c([N+](=O)[O-])cc1[N+](=O)[O-],MVGRRALIVLAHSERTSFNYAMKEAAAAALKKKGWEVVESDLYAMNFNPIISRKDITGKLKDPANFQYPAESVLAYKEGHLSPDIVAEQKKLEAADLVIFQFPLQWFGVPAILKGWFERVFIGEFAYTYAAMYDKGPFRSKKAVLSITTGGSGSMYSLQGIHGDMNVILWPIQSGILHFCGFQVLEPQLTYSIGHTPADARIQILEGWKKRLENIWDETPLYFAPSSLFDLNFQAGFLMKKEVQDEEKNKKFGLSVGHHLGKSIPTDNQIKARK,0.01,-2.0,s^(-1),wildtype,SABIO, +train_WT_idx001954,train,kcat,esmc,5,WT,1954,1.1.1.40,Zea mays,nadp+,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MVTRIVILGGGPAGYEAALVAATSHPETTQVTVIDCDGIGGAAVLDDCVPSKTFIASTGLRTELRRAPHLGFHIDFDDAKISLPQIHARVKTLAAAQSADITAQLLSMGVQVIAGRGELIDSTPGLARHRIKATAADGSTSEHEADVVLVATGASPRILPSAQPDGERILTWRQLYDLDALPDHLIVVGSGVTGAEFVDAYTELGVPVTVVASQDHVLPYEDADAALVLEESFAERGVRLFKNARAASVTRTGAGVLVTMTDGRTVEGSHALMTIGSVPNTSGLGLERVGIQLGRGNYLTVDRVSRTLATGIYAAGDCTGLLPLASVAAMQGRIAMYHALGEGVSPIRLRTVAATVFTRPEIAAVGVPQSVIDAGSVAARTIMLPLRTNARAKMSEMRHGFVKIFCRRSTGVVIGGVVVAPIASELILPIAVAVQNRITVNELAQTLAVYPSLSGSITEAARRLMAHDDLDCTAAQDAAEQLALVPHHLPTSN,2.8,0.4471580313422192,s^(-1),wildtype,SABIO, +train_WT_idx001955,train,kcat,esmc,5,WT,1955,1.1.1.40,Zea mays,nadp+,CC1=CC(=O)C=C(C)C1=O,MVTRIVILGGGPAGYEAALVAATSHPETTQVTVIDCDGIGGAAVLDDCVPSKTFIASTGLRTELRRAPHLGFHIDFDDAKISLPQIHARVKTLAAAQSADITAQLLSMGVQVIAGRGELIDSTPGLARHRIKATAADGSTSEHEADVVLVATGASPRILPSAQPDGERILTWRQLYDLDALPDHLIVVGSGVTGAEFVDAYTELGVPVTVVASQDHVLPYEDADAALVLEESFAERGVRLFKNARAASVTRTGAGVLVTMTDGRTVEGSHALMTIGSVPNTSGLGLERVGIQLGRGNYLTVDRVSRTLATGIYAAGDCTGLLPLASVAAMQGRIAMYHALGEGVSPIRLRTVAATVFTRPEIAAVGVPQSVIDAGSVAARTIMLPLRTNARAKMSEMRHGFVKIFCRRSTGVVIGGVVVAPIASELILPIAVAVQNRITVNELAQTLAVYPSLSGSITEAARRLMAHDDLDCTAAQDAAEQLALVPHHLPTSN,0.0077,-2.113509274827518,s^(-1),wildtype,SABIO, +train_WT_idx001957,train,kcat,esmc,5,WT,1957,1.1.1.40,Zea mays,nadp+,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MVTRIVILGGGPAGYEAALVAATSHPETTQVTVIDCDGIGGAAVLDDCVPSKTFIASTGLRTELRRAPHLGFHIDFDDAKISLPQIHARVKTLAAAQSADITAQLLSMGVQVIAGRGELIDSTPGLARHRIKATAADGSTSEHEADVVLVATGASPRILPSAQPDGERILTWRQLYDLDALPDHLIVVGSGVTGAEFVDAYTELGVPVTVVASQDHVLPYEDADAALVLEESFAERGVRLFKNARAASVTRTGAGVLVTMTDGRTVEGSHALMTIGSVPNTSGLGLERVGIQLGRGNYLTVDRVSRTLATGIYAAGDCTGLLPLASVAAMQGRIAMYHALGEGVSPIRLRTVAATVFTRPEIAAVGVPQSVIDAGSVAARTIMLPLRTNARAKMSEMRHGFVKIFCRRSTGVVIGGVVVAPIASELILPIAVAVQNRITVNELAQTLAVYPSLSGSITEAARRLMAHDDLDCTAAQDAAEQLALVPHHLPTSN,2.8,0.4471580313422192,s^(-1),wildtype,SABIO, +train_WT_idx001958,train,kcat,esmc,5,WT,1958,1.1.1.40,Zea mays,nadp+,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MSSFLSKRFISTTQRAMSQLPKAKSLIYSSHDQDVSKILKVHTYQPKGSAESSILLKTLAFPINPSDINQLEGVYPSKPEKVLDYSTEKPSAIAGNKGLFEVVSLPSGVKNLKAGDRVIPLQANFGTWSTYRTCESENDLIKIEGVDLYTAATIAVNGCTAYQMVNDYIEWDPSGNDWLVQNAGTSSVSKIVTQIAKDKGIKTLSVVRDRDNFDEVAENLEKKYGATKVISESQNGEREFGNEVLPKILGPNAQVKLALNSVGGKSCTNIARKLSPNGLMLTYGGMSKQPVTLPTGLFIFNSIRSHGFWVTANSKRDPENKRKTVDAVVKLYRDGKIISPKEDIRTLEWDVNNLSDEGVLDLVNRGIATKGAKNMVVLKW,15833.33,4.199572263474777,s^(-1),wildtype,SABIO, +train_WT_idx001960,train,kcat,esmc,5,WT,1960,1.1.1.40,Zea mays,nadp+,Oc1ccc(O)cc1,MSSFLSKRFISTTQRAMSQLPKAKSLIYSSHDQDVSKILKVHTYQPKGSAESSILLKTLAFPINPSDINQLEGVYPSKPEKVLDYSTEKPSAIAGNKGLFEVVSLPSGVKNLKAGDRVIPLQANFGTWSTYRTCESENDLIKIEGVDLYTAATIAVNGCTAYQMVNDYIEWDPSGNDWLVQNAGTSSVSKIVTQIAKDKGIKTLSVVRDRDNFDEVAENLEKKYGATKVISESQNGEREFGNEVLPKILGPNAQVKLALNSVGGKSCTNIARKLSPNGLMLTYGGMSKQPVTLPTGLFIFNSIRSHGFWVTANSKRDPENKRKTVDAVVKLYRDGKIISPKEDIRTLEWDVNNLSDEGVLDLVNRGIATKGAKNMVVLKW,813.333335,2.9102685725090147,s^(-1),wildtype,SABIO, +train_WT_idx001961,train,kcat,esmc,5,WT,1961,1.1.1.40,Zea mays,nadp+,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MAKVLVLYYSMYGHIETMARAVAEGASKVDGAEVVVKRVPETMPPQLFEKAGGKTQTAPVATPQELADYDAIIFGTPTRFGNMSGQMRTFLDQTGGLWASGALYGKLASVFSSTGTGGGQEQTITSTWTTLAHHGMVIVPIGYAAQELFDVSQVRGGTPYGATTIAGGDGSRQPSQEELSIARYQGEYVAGLAVKLNG,8.9,0.9493900066449128,s^(-1),wildtype,SABIO, +train_WT_idx001962,train,kcat,esmc,5,WT,1962,1.1.1.40,Zea mays,nadp+,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MAKVLVLYYSMYGHIETMARAVAEGASKVDGAEVVVKRVPETMPPQLFEKAGGKTQTAPVATPQELADYDAIIFGTPTRFGNMSGQMRTFLDQTGGLWASGALYGKLASVFSSTGTGGGQEQTITSTWTTLAHHGMVIVPIGYAAQELFDVSQVRGGTPYGATTIAGGDGSRQPSQEELSIARYQGEYVAGLAVKLNG,6.0,0.7781512503836436,s^(-1),wildtype,SABIO, +train_WT_idx001963,train,kcat,esmc,5,WT,1963,1.1.1.40,Zea mays,nadp+,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MARILVIFHSITGNTMKLAKAVADGAREGGAEVAVKRVPETIPAEILEKNPGYVKVREELESFEVARPEELQDYDAIIFGSPTRFGVMSSQMKQFIDMTGRLWMERRLEGKVGAVFTSNEMPHGGKEATLLSMLLPLFAHGMIIVGLPPAKELYRAGSYYGAASTGVPKEDDLQVAKMLGKRVAEVAEKLC,3200.0,3.505149978319906,s^(-1),wildtype,SABIO, +train_WT_idx001964,train,kcat,esmc,5,WT,1964,1.1.1.40,Zea mays,nadp+,CC1=CC(=O)C=CC1=O,MIAITGATGQLGHYVIESLMKTVPASQIVAIVRNPAKAQALAAQGITVRQADYGDEAALTSALQGVEKLLLISSSEVGQRAPQHRNVINAAKAAGVKFIAYTSLLHADTSPLGLADEHIETEKMLADSGIVYTLLRNGWYSENYLASAPAALEHGVFIGAAGDGKIASATRADYAAAAARVISEAGHEGKVYELAGDSAWTLTQLAAELTKQSGKQVTYQNLSEADFAAALKSVGLPDGLADMLADSDVGASKGGLFDDSKTLSKLIGHPTTTLAESVSHLFNVNN,34.2,1.534026106056135,s^(-1),wildtype,SABIO, +train_WT_idx001965,train,kcat,esmc,5,WT,1965,1.1.1.40,Zea mays,nadp+,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MLAVHFDKPGGPENLYVKEVAKPSPGEGEVLLKVAASALNRADLMQRQGQYDPPPGASNILGLEASGHVAELGPGCQGHWKIGDTAMALLPGGGQAQYVTVPEGLLMPIPEGLTLTQAAAIPEAWLTAFQLLHLVGNVQAGDYVLIHAGLSGVGTAAIQLTRMAGAIPLVTAGSQKKLQMAEKLGAAAGFNYKKEDFSEATLKFTKGAGVNLILDCIGGSYWEKNVNCLALDGRWVLYGLMGGGDINGPLFSKLLFKRGSLITSLLRSRDNKYKQMLVNAFTEQILPHFSTEGPQRLLPVLDRIYPVTEIQEAHKYMEANKNIGKIVLELPQ,0.2616667,-0.5822515426502757,s^(-1),wildtype,SABIO, 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mays,l-malate,COc1ccc(S(=O)(=O)CCOS(=O)(=O)O)cc1N=Nc1ccc2c(S(=O)(=O)O)cccc2c1O,MNMLVINGTPRKHGRTRIAASYISALYHTDLIDLSEFILPIFNGEAEQSELLQVQELKQRVTKADAIVLISPEYHSGMSGALKNALDYLSSEQFKYKPVALLAVAGGGKGGINALNNMRTVMRGVYANVIPKQLVLDPVHIDIENAAVTENIKVSIKELVEELSMFAKAGNPGV,1.8,0.25527250510330607,s^(-1),wildtype,SABIO, +train_WT_idx001977,train,kcat,esmc,5,WT,1977,1.1.1.40,Zea mays,l-malate,C[n+]1ccc(-c2cc[n+](C)cc2)cc1.[Cl-].[Cl-],MTRIKINARRIFSLLIPFFFFTSVHAEQTAAPAKPVTVEAKNETFAPQHPDQYLSWKATSEQSERVDALAEDPRLVILWAGYPFSRDYNKPRGHAFAVTDVRETLRTGAPKNAEDGPLPMACWSCKSPDVARLIQKDGEDGYFHGKWARGGPEIVNNLGCADCHNTASPEFAKGKPELTLSRPYAARAMEAIGKPFEKAGRFDQQSMVCGQCHVEYYFDGKNKAVKFPWDDGMKVENMEQYYDKIAFSDWTNSLSKTPMLKAQHPEYETWTAGIHGKNNVTCIDCHMPKVQNAEGKLYTDHKIGNPFDNFAQTCANCHTQDKAALQKVVAERKQSINDLKIKVEDQLVHAHFEAKAALDAGATEAEMKPIQDDIRHAQWRWDLAIASHGIHMHAPEEGLRMLGTAMDKAADARTKLARLLATKGITHEIQIPDISTKEKAQQAIGLNMEQIKAEKQDFIKTVIPQWEEQARKNGLLSQ,2380.0,3.376576957056512,s^(-1),wildtype,SABIO, 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mays,l-malate,CC[N+](=O)[O-],MVDFKLSPSQLEARRHAQAFANTVLTKASAEYSTQKDQLSRFQATRPFYREAVRHGLIKAQVPIPLGGTMESLVHESIILEELFAVEPATSITIVATALGLMPVILCDSPSLQEKFLKPFISGEGEPLASLMHSEPNGTANWLQKGGPGLQTTARKVGNEWVISGEKLWPSNSGGWDYKGADLACVVCRVSDDPSKPQDPNVDPATQIAVLLVTRETIANNKKDAYQILGEPELAGHITTSGPHTRFTEFHVPHENLLCTPGLKAQGLVETAFAMSAALVGAMAIGTARAAFEEALVFAKSDTRGGSKHIIEHQSVADKLIDCKIRLETSRLLVWKAVTTLEDEALEWKVKLEMAMQTKIYTTDVAVECVIDAMKAVGMKSYAKDMSFPRLLNEVMCYPLFDGGNIGLRRRQMQRVMALEDYEPWAATYGSSKVDKSRL,15.0,1.1760912590556813,s^(-1),wildtype,SABIO, +train_WT_idx001981,train,kcat,esmc,5,WT,1981,1.1.1.40,Zea mays,l-malate,Oc1nc(O)c2nc(O)[nH]c2n1,MFTMDDLNQMDTQTLTDTLGSIFEHSSWIAERSAALRPFSSLSDLHRKMTGIVKAADRETQLDLIKKHPRLGTKKTMSDDSVREQQNAGLGKLEQQEYEEFLMLNEHYYDRFGFPFILAVKGKTKQDIHQALLARLESERETEFQQALIEIYRIARFRLADIITEKGETQMKRTMSYGKGNVFAYRTYLKPLTGVKQIPESSFAGRDNTVVGVDVTCEIGGEAFLPSFTDGDNTLVVATDSMKNFIQRHLASYEGTTTEGFLHYVAHRFLDTYSHMDTITLTGEDIPFEAMPAYEEKELSTSRLVFRRSRNERSRSVLKAERSGNTITITEQYSEIMDLQLVKVSGNSFVGFIRDEYTTLPEDGNRPLFVYLNISWQYENTNDSYASDPARYVAAEQVRDLASTVFHELETPSIQNLIYHIGCRILARFPQLTDVSFQSQNHTWDTVVEEIPGSKGKVYTEPRPPYGFQHFTVTREDAEKEKQKAAEKCRSLKA,3.26,0.5132176000679389,s^(-1),wildtype,SABIO, +train_WT_idx001983,train,kcat,esmc,5,WT,1983,1.1.1.40,Zea mays,l-malate,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MPKIVVVGAVAGGATCASQIRRLDKESDIIIFEKDRDMSFANCALPYVIGEVVEDRRYALAYTPEKFYDRKQITVKTYHEVIAINDERQTVSVLNRKTNEQFEESYDKLILSPGASANSLGFESDITFTLRNLEDTDAIDQFIKANQVDKVLVVGAGYVSLEVLENLNERGLHPTLIHRSDKINKLMDADMNQPILDELDKREIPYRLNEEINAINGNEITFKSGKVEHYDMIIEGVGTHPNSKFIESSNIKLDRKGFIPVNDKFETNVPNIYAIGDIATSHYRHVDLPASVPLAWGAHRAASIVAEQIAGNDTIEFKGFLGNNIVKFFDYTFASVGVKPNELKQFDYKMVEVTQGAHANYYPGNSPLHLRVYYDTSNRQILRAAAVGKEGADKRIDVLSMAMMNQLTVDELTEFEVAYAPPYSHPKDLINMIGYKAK,1400.0,3.146128035678238,s^(-1),wildtype,SABIO, +train_WT_idx001985,train,kcat,esmc,5,WT,1985,1.1.1.40,Zea mays,l-malate,N=C(O)CN=C(O)[C@H](CSSC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=N)O)N=C(O)CC[C@H](N)C(=O)O,MTQHFDLIAIGGGSGGLAVAEKAAAFGKRVALIESKALGGTCVNVGCVPKKVMWYASHLAEAVRDAPGFGVQASGGTLDWPRLVAGRDRYIGAINSFWDGYVERLGITRVDGHARFVDAHTIEVEGQRLSADHIVIATGGRPIVPRLPGAELGITSDGFFALQQQPKRVAIIGAGYIGIELAGLLRSFGSEVTVVALEDRLLFQFDPLLSATLAENMHAQGIETHLEFAVAALERDAQGTTLVAQDGTRLEGFDSVIWAVGRAPNTRDLGLEAAGIEVQSNGMVPTDAYQNTNVPGVYALGDITGRDQLTPVAIAAGRRLAERLFDGQSERKLDYDNIPTVVFAHPPLSKVGLSEPEARERLGDVLTVYETSFTPMRYALNEHGPKTAMKLVCAGPEQRVVGVHVIGDGADEMLQGFAVAVKMGATKADFDNTVAIHPGSAEELVTLKEPVRRPGDPLPEGAA,249.6833,2.397389495653749,s^(-1),wildtype,SABIO, +train_WT_idx001986,train,kcat,esmc,5,WT,1986,1.1.1.40,Zea mays,l-malate,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MSTEIKTQVVVLGAGPAGYSAAFRCADLGLETVIVERYNTLGGVCLNVGCIPSKALLHVAKVIEEAKALAEHGIVFGEPKTDIDKIRTWKEKVINQLTGGLAGMAKGRKVKVVNGLGKFTGANTLEVEGENGKTVINFDNAIIAAGSRPIQLPFIPHEDPRIWDSTDALELKEVPERLLVMGGGIIGLEMGTVYHALGSQIDVVEMFDQVIPAADKDIVKVFTKRISKKFNLMLETKVTAVEAKEDGIYVTMEGKKAPAEPQRYDAVLVAIGRVPNGKNLDAGKAGVEVDDRGFIRVDKQLRTNVPHIFAIGDIVGQPMLAHKGVHEGHVAAEVIAGKKHYFDPKVIPSIAYTEPEVAWVGLTEKEAKEKGISYETATFPWAASGRAIASDCADGMTKLIFDKESHRVIGGAIVGTNGGELLGEIGLAIEMGCDAEDIALTIHAHPTLHESVGLAAEVFEGSITDLPNPKAKKK,176.4,2.246498580795801,s^(-1),wildtype,SABIO, +train_WT_idx001987,train,kcat,esmc,5,WT,1987,1.1.1.40,Zea mays,l-malate,[Cr+6],MKTYDLIVIGTGPGGYPAAIRGAQLGLKVLAVEAAEVGGVCLNVGCIPTKALLHAAETVHHLKGAEGFGLKAKPELDLKKLGAWRDGVVKKLTGGVAGLLKGNKVELLRGFARFKGPREIEVNGETYGAQSFIIATGSEPMPLKGFPFGEDVWDSTRALRVEEGIPKRLLVIGGGAVGLELGQIYHRLGSEVTLIEYMPEILPAGDRETAALLRKALEKEGLKVRTGTKAVGYEKKQDGLHVLLEAAQGGSQEEIVVDKILVAVGRRPRTEGLGLEKAGVKVDERGFIQVNARMETSAPGVYAIGDVARPPLLAHKAMKEGLVAAENAAGKNALFDFQVPSVVYTGPEWAGVGLTEEEARKAGYNVKVGKFPFSASGRALTLGGAEGLIKVVGDAETDLLLGVFVVGPQAGELIAEATLALEMGATVSDLGLTIHPHPTLSEGLMEAAEALHKQAIHILNR,1.9,0.2787536009528289,s^(-1),wildtype,SABIO, +train_WT_idx001988,train,kcat,esmc,5,WT,1988,1.1.1.40,Zea mays,l-malate,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MQSWSRVYCSLAKRGHFNRISHGLQGLSAVPLRTYADQPIDADVTVIGSGPGGYVAAIKAAQLGFKTVCIEKNETLGGTCLNVGCIPSKALLNNSHYYHMAHGKDFASRGIEMSEVRLNLDKMMEQKSTAVKALTGGIAHLFKQNKVVHVNGYGKITGKNQVTATKADGGTQVIDTKNILIATGSEVTPFPGITIDEDTIVSSTGALSLKKVPEKMVVIGAGVIGVELGSVWQRLGADVTAVEFLGHVGGVGIDMEISKNFQRILQKQGFKFKLNTKVTGATKKSDGKIDVSIEAASGGKAEVITCDVLLVCIGRRPFTKNLGLEELGIELDPRGRIPVNTRFQTKIPNIYAIGDVVAGPMLAHKAEDEGIICVEGMAGGAVHIDYNCVPSVIYTHPEVAWVGKSEEQLKEEGIEYKVGKFPFAANSRAKTNADTDGMVKILGQKSTDRVLGAHILGPGAGEMVNEAALALEYGASCEDIARVCHAHPTLSEAFREANLAASFGKSINF,618.3333,2.7912226358193,s^(-1),wildtype,SABIO, +train_WT_idx001989,train,kcat,esmc,5,WT,1989,1.1.1.40,Zea mays,l-malate,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MQSWSRVYCSLAKRGHFNRISHGLQGLSAVPLRTYADQPIDADVTVIGSGPGGYVAAIKAAQLGFKTVCIEKNETLGGTCLNVGCIPSKALLNNSHYYHMAHGKDFASRGIEMSEVRLNLDKMMEQKSTAVKALTGGIAHLFKQNKVVHVNGYGKITGKNQVTATKADGGTQVIDTKNILIATGSEVTPFPGITIDEDTIVSSTGALSLKKVPEKMVVIGAGVIGVELGSVWQRLGADVTAVEFLGHVGGVGIDMEISKNFQRILQKQGFKFKLNTKVTGATKKSDGKIDVSIEAASGGKAEVITCDVLLVCIGRRPFTKNLGLEELGIELDPRGRIPVNTRFQTKIPNIYAIGDVVAGPMLAHKAEDEGIICVEGMAGGAVHIDYNCVPSVIYTHPEVAWVGKSEEQLKEEGIEYKVGKFPFAANSRAKTNADTDGMVKILGQKSTDRVLGAHILGPGAGEMVNEAALALEYGASCEDIARVCHAHPTLSEAFREANLAASFGKSINF,354.85,2.5500448095649055,s^(-1),wildtype,SABIO, +train_WT_idx001990,train,kcat,esmc,5,WT,1990,1.1.1.40,Zea mays,l-malate,N=C(O)CCCCC(S)CCS,MQSWSRVYCSLAKRGHFNRISHGLQGLSAVPLRTYADQPIDADVTVIGSGPGGYVAAIKAAQLGFKTVCIEKNETLGGTCLNVGCIPSKALLNNSHYYHMAHGKDFASRGIEMSEVRLNLDKMMEQKSTAVKALTGGIAHLFKQNKVVHVNGYGKITGKNQVTATKADGGTQVIDTKNILIATGSEVTPFPGITIDEDTIVSSTGALSLKKVPEKMVVIGAGVIGVELGSVWQRLGADVTAVEFLGHVGGVGIDMEISKNFQRILQKQGFKFKLNTKVTGATKKSDGKIDVSIEAASGGKAEVITCDVLLVCIGRRPFTKNLGLEELGIELDPRGRIPVNTRFQTKIPNIYAIGDVVAGPMLAHKAEDEGIICVEGMAGGAVHIDYNCVPSVIYTHPEVAWVGKSEEQLKEEGIEYKVGKFPFAANSRAKTNADTDGMVKILGQKSTDRVLGAHILGPGAGEMVNEAALALEYGASCEDIARVCHAHPTLSEAFREANLAASFGKSINF,382.0,2.582063362911709,s^(-1),wildtype,SABIO, +train_WT_idx001992,train,kcat,esmc,5,WT,1992,1.1.1.40,Zea mays,l-malate,N=C(O)CCCCC(S)CCS,MAMANLARRKGYSLLSSETLRYSFSLRSRAFASGSDENDVVIIGGGPGGYVAAIKAAQLGFKTTCIEKRGALGGTCLNVGCIPSKALLHSSHMYHEAKHSFANHGVKVSNVEIDLAAMMGQKDKAVSNLTRGIEGLFKKNKVTYVKGYGKFVSPSEISVDTIEGENTVVKGKHIIIATGSDVKSLPGVTIDEKKIVSSTGALALSEIPKKLVVIGAGYIGLEMGSVWGRIGSEVTVVEFASEIVPTMDAEIRKQFQRSLEKQGMKFKLKTKVVGVDTSGDGVKLTVEPSAGGEQTIIEADVVLVSAGRTPFTSGLNLDKIGVETDKLGRILVNERFSTNVSGVYAIGDVIPGPMLAHKAEEDGVACVEYLAGKVGHVDYDKVPGVVYTNPEVASVGKTEEQVKETGVEYRVGKFPFMANSRAKAIDNAEGLVKIIAEKETDKILGVHIMAPNAGELIHEAAIALQYDASSEDIARVCHAHPTMSEAIKEAAMATYDKPIHI,190.0,2.278753600952829,s^(-1),wildtype,SABIO, +train_WT_idx001993,train,kcat,esmc,5,WT,1993,1.1.1.40,Zea mays,l-malate,O=C(O)CCC(=O)C(=O)O,MQSWSRVYCSLAKRGHFNRISHGLQGLSAVPLRTYADQPIDADVTVIGSGPGGYVAAIKAAQLGFKTVCIEKNETLGGTCLNVGCIPSKALLNNSHYYHMAHGKDFASRGIEMSEVRLNLDKMMEQKSTAVKALTGGIAHLFKQNKVVHVNGYGKITGKNQVTATKADGGTQVIDTKNILIATGSEVTPFPGITIDEDTIVSSTGALSLKKVPEKMVVIGAGVIGVELGSVWQRLGADVTAVEFLGHVGGVGIDMEISKNFQRILQKQGFKFKLNTKVTGATKKSDGKIDVSIEAASGGKAEVITCDVLLVCIGRRPFTKNLGLEELGIELDPRGRIPVNTRFQTKIPNIYAIGDVVAGPMLAHKAEDEGIICVEGMAGGAVHIDYNCVPSVIYTHPEVAWVGKSEEQLKEEGIEYKVGKFPFAANSRAKTNADTDGMVKILGQKSTDRVLGAHILGPGAGEMVNEAALALEYGASCEDIARVCHAHPTLSEAFREANLAASFGKSINF,30.0,1.4771212547196624,s^(-1),wildtype,SABIO, +train_WT_idx001994,train,kcat,esmc,5,WT,1994,1.1.1.40,Zea mays,l-malate,O=C(O)CCC(=O)C(=O)O,MLSRSRCVSRAFSRSLSAFQKGNCPLGRRSLPGVSLCQGPGYPNSRKVVINNSVFSVRFFRTTAVCKDDLVTVKTPAFAESVTEGDVRWEKAVGDTVAEDEVVCEIETDKTSVQVPSPANGVIEALLVPDGGKVEGGTPLFTLRKTGAAPAKAKPAEAPAAAAPKAEPTAAAVPPPAAPIPTQMPPVPSPSQPPSGKPVSAVKPTVAPPLAEPGAGKGLRSEHREKMNRMRQRIAQRLKEAQNTCAMLTTFNEIDMSNIQEMRARHKEAFLKKHNLKLGFMSAFVKASAFALQEQPVVNAVIDDTTKEVVYRDYIDISVAVATPRGLVVPVIRNVEAMNFADIERTITELGEKARKNELAIEDMDGGTFTISNGGVFGSLFGTPIINPPQSAILGMHGIFDRPVAIGGKVEVRPMMYVALTYDHRLIDGREAVTFLRKIKAAVEDPRVLLLDL,30.0,1.4771212547196624,s^(-1),wildtype,SABIO, +train_WT_idx001995,train,kcat,esmc,5,WT,1995,1.1.1.40,Zea mays,l-malate,N=C(O)CCCCC1CCSS1,MQSWSRVYCSLAKRGHFNRISHGLQGLSAVPLRTYADQPIDADVTVIGSGPGGYVAAIKAAQLGFKTVCIEKNETLGGTCLNVGCIPSKALLNNSHYYHMAHGKDFASRGIEMSEVRLNLDKMMEQKSTAVKALTGGIAHLFKQNKVVHVNGYGKITGKNQVTATKADGGTQVIDTKNILIATGSEVTPFPGITIDEDTIVSSTGALSLKKVPEKMVVIGAGVIGVELGSVWQRLGADVTAVEFLGHVGGVGIDMEISKNFQRILQKQGFKFKLNTKVTGATKKSDGKIDVSIEAASGGKAEVITCDVLLVCIGRRPFTKNLGLEELGIELDPRGRIPVNTRFQTKIPNIYAIGDVVAGPMLAHKAEDEGIICVEGMAGGAVHIDYNCVPSVIYTHPEVAWVGKSEEQLKEEGIEYKVGKFPFAANSRAKTNADTDGMVKILGQKSTDRVLGAHILGPGAGEMVNEAALALEYGASCEDIARVCHAHPTLSEAFREANLAASFGKSINF,343.0,2.5352941200427703,s^(-1),wildtype,SABIO, +train_WT_idx001997,train,kcat,esmc,5,WT,1997,1.1.1.40,Zea 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mays,l-malate,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MNSFLFSGGNMYDLIIIGGGPAGLAAGIYAVRFGLDTLVLEKSEISGQISMSDIVENYPGFPSISGLELMEKYRTHAQEVGVKTKITEVLSVRTEGAKKIVSTDSGDLEAKTLIIATGANPKHLGVPGEKEFISKGVSYCAICDGPFFKNKTVVVVGGGNSAVTDALLLSKVAQNVYLIHRRDRLKAAKVLQDRALATPNIEFILNTLVQEIAGSREGVKKVEKVILQDLNSKESRELSTNGVFIYVGIQPNTEFVNVEKNNEGFIITNRWMETSEKGIYAAGDCRDTPIWQLVAAVRDGAIAATAANEYIESLK,0.65,-0.18708664335714442,s^(-1),wildtype,SABIO, +train_WT_idx002007,train,kcat,esmc,5,WT,2007,1.1.1.40,Zea mays,l-malate,O=S([O-])[O-],MLLLHRAVVLRLQQACRLKSIPSRICIQACSTNDSFQPQRPSLTFSGDNSSTQGWRVMGTLLGLGAVLAYQDHRCRAAQESTHIYTKEEVSSHTSPETGIWVTLGSEVFDVTEFVDLHPGGPSKLMLAAGGPLEPFWALYAVHNQSHVRELLAQYKIGELNPEDKVAPTVETSDPYADDPVRHPALKVNSQRPFNAEPPPELLTENYITPNPIFFTRNHLPVPNLDPDTYRLHVVGAPGGQSLSLSLDDLHNFPRYEITVTLQCAGNRRSEMTQVKEVKGLEWRTGAISTARWAGARLCDVLAQAGHQLCETEAHVCFEGLDSDPTGTAYGASIPLARAMDPEAEVLLAYEMNGQPLPRDHGFPVRVVVPGVVGARHVKWLGRVSVQPEESYSHWQRRDYKGFSPSVDWETVDFDSAPSIQELPVQSAITEPRDGETVESGEVTIKGYAWSGGGRAVIRVDVSLDGGLTWQVAKLDGEEQRPRKAWAWRLWQLKAPVPAGQKELNIVCKAVDDGYNVQPDTVAPIWNLRGVLSNAWHRVHVYVSP,29.65,1.4720246977002813,s^(-1),wildtype,SABIO, +train_WT_idx002010,train,kcat,esmc,5,WT,2010,1.1.1.40,Zea mays,l-malate,CC(O)=N[C@@H](CC[S@@](C)=O)C(=O)O,MAFNIITPGRVYSATSLTFVSTIKAAFVKPPLASPSRRNLLRFSSSPLSFPSLRRGFHGGRIVAMGSSAPESVNKPEEEWRAILSPEQFRILRQKGTEYPGTGEYNKVFDDGIYCCAGCGTPLYKSTTKFDSGCGWPAFFDGLPGAITRTPDPDGRRIEITCAACGGHLGHVFKGEGFPTPTDERHCVNSISLKFTPENPTL,2.94,0.46834733041215726,s^(-1),wildtype,SABIO, 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thaliana,l-malate,C=CCc1ccc(O)cc1,MALQNMDISLSTEQLLQAQAHVWNHMYAFANSMSLKCAIQLGIPDILHKHDHPMTLSQLLKAIPINKEKSQSFQRLMRALVNSNFFIEENSNNQEVCYWLTPASRLLLKGAPLTVAPLVQVVLDPTFTNPWHYMSEWFKHENHATQFEAANGCTFWEKLANKPSMGRFFDEAMSCDSRLVAHVLTKDYKHVIDGIRTLVDVGGGNGTMAKAIVEAVPTMKCTVLDLPHVVAGLESTDKLSYIGGDMFQSIPSADAILLKFIIHDWDDEEGLKILKRCKDAVGIGGKVIIIDVVVGVNHDVDEVLEDQLHFDMAMMSYFNAKERTMNEWEKLISAAGFTSYKLTPAFGVRSLIEAYP,0.0008,-3.0969100130080562,s^(-1),wildtype,SABIO, +train_WT_idx002040,train,kcat,esmc,5,WT,2040,1.1.1.40,Arabidopsis thaliana,co2,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MKIDILDKGFVELVDVMGNDLSAVRAARVSFDMGLKDEERDRHLIEYLMKHGHETPFEHIVFTFHVKAPIFVARQWFRHRIASYNELSGRYSKLSYEFYIPSPERLEGYKTTIPPERVTEKISEIVDKAYRTYLELIESGVPREVARIVLPLNLYTRFFWTVNARSLMNFLNLRADSHAQWEIQQYALAIARIFKEKCPWTFEAFLKYAYKGDILKEVQV,0.1,-1.0,s^(-1),wildtype,SABIO, +train_WT_idx002041,train,kcat,esmc,5,WT,2041,1.1.1.40,Arabidopsis 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thaliana,pyruvate,O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1,MLSKEGGFSEEQRARLSHFVTNLDSPIFALKNLPEVVKGALFSKYSRSTLGLRTLLLKEFLDGEGGNFLDDDQQDCELGIQKAVDFYRRVLDNFGDDSVGELGGAHLALEQVSMLAAKILEDARIGGSPLEKSSRYVYFDQKVNGEYLYYRDPILMTSAFKDVFLDTCDFLFNTYSDLIPQVRSHFEKLYPKDPEVSQSAYTVSLRAKVLDCLRGLLPAATLTNLGFFGNGRFWQNLLHRLQDNSLVEVRNIGEQSLTELMKIIPSFVSRAESHHYHHQAMVDYRRALKEQLKSFAHRYGEEREISKEAGVKLVYGDPDGLYKIAAAYMFPYSEHTYAELLDICRNIPNEDLMRILESGASFRENRRHKSPRGLECAEFAFDITADFGAYRDLQRHRILTQERQLLTTKLGYTMPSQLIDTPMEAPFRGAMEKADQAYRLIAEEFPEEAQYVVPLAYNIRWLFHINARGLQWLCELRSQPQGHESYRKIAIDMAREVIQFHPAYELFLKFVDYSETDLGRLQQESRKKS,0.6663333,-0.17630848232713292,s^(-1),wildtype,SABIO, +train_WT_idx002043,train,kcat,esmc,5,WT,2043,1.1.1.40,Arabidopsis 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coli,nadp+,N=C(N)NCC(=O)O,MSSSAASPLFAPGEDCGPAWRAAPAAYDTSDTHLQILGKPVMERWETPYMHSLAAAAASRGGRVLEVGFGMAIAASRVQQAPIKEHWIIECNDGVFQRLQNWALKQPHKVVPLKGLWEEEAPTLPDGHFDGILYDTYPLSEETWHTHQFNFIKTHAFRLLKPGGILTYCNLTSWGELMKSKYTDITAMFEETQVPALLEAGFQRENICTEVMALVPPADCRYYAFPQMITPLVTKH,0.081,-1.0915149811213503,s^(-1),wildtype,SABIO, +train_WT_idx002053,train,kcat,esmc,5,WT,2053,1.1.1.405,Haemophilus influenzae,d-ribulose,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MQRRRRAPPASQPAQDSGHSEEVEVQFSAGRLGSAAPAGPPVRGTAEDEERLEREHFWKVINAFRYYGTSMHERVNRTERQFRSLPDNQQKLLPQFPLHLDKIRKCVDHNQEILLTIVNDCIHMFENKEYGEDANGKIMPASTFDMDKLKSTLKQFVRDWSGTGKAERDACYKPIIKEIIKNFPKERWDPSKVNILVPGAGLGRLAWEIAMLGYACQGNEWSFFMLFSSNFVLNRCSEVDKYKLYPWIHQFSNNRRSADQIRPIFFPDVDPHSLPPGSNFSMTAGDFQEIYSECNTWDCIATCFFIDTAHNVIDYIDTIWRILKPGGIWINLGPLLYHFENLANELSIELSYEDIKNVVLQYGFQLEVEKESVLSTYTVNDLSMMKYYYECVLFVVRKPQ,0.078083335,-1.1074416458899539,s^(-1),wildtype,SABIO, +train_WT_idx002054,train,kcat,esmc,5,WT,2054,1.1.1.405,Haemophilus influenzae,nadph,NCCC(O)=N[C@@H](Cc1cnc[nH]1)C(=O)O,MQRRRRPPPPTSRLPEGCGGGGGGSEEVEVQFSAGRWGSAAAVSAAAAAATRSTEEEEERLEREHFWKIINAFRYYGTSMHERVNRTERQFRSLPANQQKLLPQFLLHLDKIRKCIDHNQEILLTIVNDCIHMFENKEYGEDGNGKIMPASTFDMDKLKSTLKQFVRDWSETGKAERDACYQPIIKEILKNFPKERWDPSKVNILVPGAGLGRLAWEIAMLGYACQGNEWSFFMLFSSNFVLNRCSEINKYKLYPWIHQFSNNRRSADQIRPIFFPDVDPHSLPPGSNFSMTAGDFQEIYSECNTWDCIATCFFIDTAHNVIDYIDTIWKILKPGGIWINLGPLLYHFENLANELSIELSYEDIKNVVLQYGFKVEVEKESVLSTYTVNDLSMMKYYYECVLFVVRKPQ,0.00175,-2.7569619513137056,s^(-1),wildtype,SABIO, +train_WT_idx002055,train,kcat,esmc,5,WT,2055,1.1.1.405,Haemophilus influenzae,nadph,NCCC(O)=N[C@@H](Cc1cnc[nH]1)C(=O)O,MSAACAVSREAQPALPPPPRGDRDPPAKAMRRGLRRGREEEQDQERLPWPAESGGGDPEGEQEAWRSGERRRRQPQEPRALAAAARVEEEAEEERMEREHFRRIINAFRYYGTNMHERVNRTERQFKSLPANQQSLLPQFLPHLDKIRKCIDHNQEILQTIVNDCVHMFENKEYGEDGGGKITPASTFDMDKLKSTLKQFVRDWSEEGKPERDSCYQPIISEIVKNFPKERWDFSKVNILVPGAGLGRLAWEIAMLGYACQGNEWSLFMLFSSNFVLNRCSEVNSCKLYPWIHQFSNNKRSADQIRPIYFPDVDPHSLPSGSNFSMTAGDFQEIYSECNTWDCIATCFFIDTAHNVIDYIDTIWKILKPGGIWINVGPLLYHFENLANELSIELSYEDIKNVILQYGFHIEVEKESVLSTYTVNELSMMKYYYECVLFVVRKPEEKCFE,0.022416665,-1.6494289983347707,s^(-1),wildtype,SABIO, +train_WT_idx002056,train,kcat,esmc,5,WT,2056,1.1.1.405,Haemophilus influenzae,nadph,NCCC(O)=N[C@@H](Cc1cnc[nH]1)C(=O)O,MDENEFDNQRENKAVARVIISFLKYEEYALKEIYNLRVKKWASISDRQKDMVPNYTKYLANLKAAIIENGKFFRSVAEYALQSISFEPGEIVQPNDLDMSKTCSLLTQVYREWSAEAISERNCLNSRLVPFLKTLSPPKADILIPGCGTGRLLVDLSRMGYNCEGNEFSYHMLLVSQYMLNAGLLQNQIIIYPFIHCFSHWKKIEDQLSPIKVPDIEAWSSNKGMGSMSICAGSFVDCYGRNQGTKISSHYTFSRRMQLSRAKAENSKDVVVTNFFIDTGSNILDYLDTIGHVLKPGGIWCNFGPLLYHFENDHGVETTYEVNPYSGFQDKINDYTPLMGLELSSDDIISIATNHLDFELIRRESGILCGYGRYAGPESCAMPGYMCHYWILKSNPTNES,0.01233333,-1.9089196480295703,s^(-1),wildtype,SABIO, +train_WT_idx002058,train,kcat,esmc,5,WT,2058,1.1.1.405,Haemophilus influenzae,nadph,Oc1ccc(/C=C/c2cc(O)cc(O)c2)cc1,MDLANGVISAELLHAQAHVWNHIFNFIKSMSLKCAIQLGIPDIIHNHGKPMTLPELVAKLPVHPKRSQCVYRLMRILVHSGFLAAQRVQQGKEEEGYVLTDASRLLLMDDSLSIRPLVLAMLDPILTKPWHYLSAWFQNDDPTPFHTAYERSFWDYAGHEPQLNNSFNEAMASDARLLTSVLLKEGQGVFAGLNSLVDVGGGTGKVAKAIANAFPHLNCTVLDLSHVVAGLQGSKNLNYFAGDMFEAIPPADAILLKWILHDWSNEECVKILKRCREAIPSKENGGKVIIIDMIMMKNQGDYKSTETQLFFDMTMMIFAPGRERDENEWEKLFLDAGFSHYKITPILGLRSLIEVYP,0.062,-1.207608310501746,s^(-1),wildtype,SABIO, +train_WT_idx002059,train,kcat,esmc,5,WT,2059,1.1.1.405,Haemophilus influenzae,nadph,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MGHQAQHGTDDTEELLAAHRQLWCHALGYVKSMALKCALDLRIPDTIDRCGGSATLGELLAASEISASNHDYLRRVMRTLTAMRIFAASHDPAKADDAAAISYQLTPASRLLVSSSSSVDDAAGASKENTTTPSILPNIAHLVRPNTISLLFSMGEWMKDESAASVSLYETVHRQGMWACVEDDAANRASFYESMDADTRLVMQAVVRRCPHVFDGIKSLVDVGGGRGTAAAAVVAAFPHIQRCTVMDLPHVVAEAPAGTAGLSFHGGDMFEHIPSADALMLKWILHDWDEDKCIKIMERCKEAIGGKEAGGKVIIIDTVLGSRADDDDDDKTCRETYVLDLHILSFVNGAEREEHEWRRIFLAAGFRDYKITHTRGIPSIIEVFP,0.249,-0.6038006529042637,s^(-1),wildtype,SABIO, +train_WT_idx002060,train,kcat,esmc,5,WT,2060,1.1.1.405,Haemophilus influenzae,d-ribulose 5-phosphate,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MTTETTTATATAKIPAPATPYQEDIARYWNNEARPVNLRLGDVDGLYHHHYGIGPVDRAALGDPEHSEYEKKVIAELHRLESAQAEFLMDHLGQAGPDDTLVDAGCGRGGSMVMAHRRFGSRVEGVTLSAAQADFGNRRARELRIDDHVRSRVCNMLDTPFDKGAVTASWNNESTMYVDLHDLFSEHSRFLKVGGRYVTITGCWNPRYGQPSKWVSQINAHFECNIHSRREYLRAMADNRLVPHTIVDLTPDTLPYWELRATSSLVTGIEKAFIESYRDGSFQYVLIAADRV,0.0066,-2.1804560644581312,s^(-1),wildtype,SABIO, +train_WT_idx002062,train,kcat,esmc,5,WT,2062,1.1.1.405,Staphylococcus aureus,nadph,OC[C@H]1O[C@@H](Oc2cc3c(O)cc(O)cc3[o+]c2-c2cc(O)c(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,MSSSSHRGILKTEALTKYLLETSAYPREHEQLKGLREATVEKHKYWSLMNVPVDEGLFISMLLKIMNAKKTIELGVFTGYSLLATALALPQDGKIIAVDPDKEAYQTGVPFIKKAGVEHKINFIQSDAMSVLNDLIADGKEEGTLDFAMVDADKENYLNYHELLLKLVRVGGIIAYDNTLWFGSVARSEEEEMMDFERAGRVHLMKLNKFLASDPRVELSHLSIGDGVALCRRLY,0.118,-0.9281179926938746,s^(-1),wildtype,SABIO, +train_WT_idx002063,train,kcat,esmc,5,WT,2063,1.1.1.405,Staphylococcus aureus,nadph,Oc1cc(O)c2cc(O)c(-c3ccc(O)c(O)c3)[o+]c2c1,MSSSSHRGILKTEALTKYLLETSAYPREHEQLKGLREATVEKHKYWSLMNVPVDEGLFISMLLKIMNAKKTIELGVFTGYSLLATALALPQDGKIIAVDPDKEAYQTGVPFIKKAGVEHKINFIQSDAMSVLNDLIADGKEEGTLDFAMVDADKENYLNYHELLLKLVRVGGIIAYDNTLWFGSVARSEEEEMMDFERAGRVHLMKLNKFLASDPRVELSHLSIGDGVALCRRLY,0.084,-1.0757207139381184,s^(-1),wildtype,SABIO, +train_WT_idx002064,train,kcat,esmc,5,WT,2064,1.1.1.41,Rhodomicrobium vannielii,nad+,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,MSSSSHRGILKTEALTKYLLETSAYPREHEQLKGLREATVEKHKYWSLMNVPVDEGLFISMLLKIMNAKKTIELGVFTGYSLLATALALPQDGKIIAVDPDKEAYQTGVPFIKKAGVEHKINFIQSDAMSVLNDLIADGKEEGTLDFAMVDADKENYLNYHELLLKLVRVGGIIAYDNTLWFGSVARSEEEEMMDFERAGRVHLMKLNKFLASDPRVELSHLSIGDGVALCRRLY,0.112,-0.9507819773298184,s^(-1),wildtype,SABIO, +train_WT_idx002066,train,kcat,esmc,5,WT,2066,1.1.1.41,Escherichia coli,nad+,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MDVRQVLHMKGGAGENSYAMNSFIQRQVISITKPITEAAITALYSGDTVTTRLAIADLGCSSGPNALFAVTELIKTVEELRKKMGRENSPEYQIFLNDLPGNDFNAIFRSLPIENDVDGVCFINGVPGSFYGRLFPRNTLHFIHSSYSLMWLSQVPIGIESNKGNIYMANTCPQSVLNAYYKQFQEDHALFLRCRAQEVVPGGRMVLTILGRRSEDRASTECCLIWQLLAMALNQMVSEGLIEEEKMDKFNIPQYTPSPTEVEAEILKEGSFLIDHIEASEIYWSSCTKDGDGGGSVEEEGYNVARCMRAVAEPLLLDHFGEAIIEDVFHRYKLLIIERMSKEKTKFINVIVSLIRKSD,0.092,-1.0362121726544449,s^(-1),wildtype,SABIO, +train_WT_idx002067,train,kcat,esmc,5,WT,2067,1.1.1.41,Homo sapiens,isocitrate,Nc1ccccc1C(=O)[O-],MPMRIERDLHMAIGNGETSYTKNSRIQEKAMFQMKSVLEEATRAVCTTLLPQTMVVADLGCSSGPNTLRFVTEVTRIIAHHCKLEHNRRHDHLPQLQFFLNDLPGNDFNNLFQLIEQFNKSSTTHKGDAATEALQPPCYISGLPGSYYTRIFPSESVHLFHSLFCLQWRSQAPEQLKGTQKSCLDIYITKTMSPSMVKLFQQQFQKDFSLFLRLRYEELVSGGQMVLTFIGRKHEDVFTGESNHLYGLLAQSLKSLVDEGLVEKEKLESFYLPIYSPSVGEVEAIVKQLGLFNMNHVKVFEINWDPYDDSEGDDVHNSIESGENVAKCLRAVMEPLVASQFGERILDELFKEYARRVAKHLENEKTKHAVLVLSIEKAIIHV,0.45,-0.3467874862246563,s^(-1),wildtype,SABIO, +train_WT_idx002070,train,kcat,esmc,5,WT,2070,1.1.1.41,Homo sapiens,isocitrate,NCC(O)c1ccccc1,MSGADRSPNAGAAPDSAPGQAAVASAYQRFEPRAYLRNNYAPPRGDLCNPNGVGPWKLRCLAQTFATGEVSGRTLIDIGSGPTVYQLLSACSHFEDITMTDFLEVNRQELGRWLQEEPGAFNWSMYSQHACLIEGKGECWQDKERQLRARVKRVLPIDVHQPQPLGAGSPAPLPADALVSAFCLEAVSPDLASFQRALDHITTLLRPGGHLLLIGALEESWYLAGEARLTVVPVSEEEVREALVRSGYKVRDLRTYIMPAHLQTGVDDVKGVFFAWAQKVGL,0.04333333,-1.3631779358200948,s^(-1),wildtype,SABIO, +train_WT_idx002071,train,kcat,esmc,5,WT,2071,1.1.1.41,Homo sapiens,isocitrate,N[C@@H](C[SeH])C(=O)O,MSSPLITDFLHQAGRAAVIAGGLGTELQRHGADLNDPLWSAKCLLSCPHLIRQVHLDYLENGADIIITASYQATIQGFKAKGFSDEEGEALLRRSVEIAREARDLYYQRCAESSSDNGDDSRILKQRPILIAGSVGSYGAYLADGSEFSGNYGDAIKSETLKDFHRRKVQILADSGVDLLAFEAVPNKLEAQAYADLLEEENIITPAWFAFTSKDGNNVVSGDSIEECGSIAESCDKVVAVGINCTPPRFIHDLILLLKKVTAKPIVIYPNSGETYDAIRKEWGQNSGVTDEDFVSYVDKWCESGASLVGGCCRTTPDTIRGIYKILSSGQSPTFSAK,0.0062,-2.207608310501746,s^(-1),wildtype,SABIO, +train_WT_idx002072,train,kcat,esmc,5,WT,2072,1.1.1.41,Homo sapiens,isocitrate,N[C@@H](C[SeH])C(=O)O,MSQNNPLRALLDKQDILLLDGAMATELEARGCNLADSLWSAKVLVENPELIREVHLDYYRAGAQCAITASYQATPAGFAARGLDEAQSKALIGKSVELARKAREAYLAENPQAGTLLVAGSVGPYGAYLADGSEYRGDYHCSVEAFQAFHRPRVEALLDAGADLLACETLPNFSEIEALAELLTAYPRARAWFSFTLRDSEHLSDGTPLRDVVALLAGYPQVVALGINCIALENTTAALQHLHGLTVLPLVVYPNSGEHYDAVSKTWHHHGEHCAQLADYLPQWQAAGARLIGGCCRTTPADIAALKARS,0.00017,-3.769551078621726,s^(-1),wildtype,SABIO, +train_WT_idx002073,train,kcat,esmc,5,WT,2073,1.1.1.41,Homo sapiens,isocitrate,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,METKQTKKEAVANLIKRIEHGEVSDEEIRGMMKIQVQKRLKWGYKPTHEQQLAQLVTFAQSLKGMEMAEEVDTLDAELYEIPLPFLHIMCGKTLKFSPGYFKDESTTLDESEVYMMDLYCERAQIKDGQSILDLGCGHGSLTLHVAQKYRGCKVTGITNSVSQKEFIMDQCKKLDLSNVEIILEDVTKFETEITYDRIFAVALIEHMKNYELFLKKVSTWIAQYGLLFVEHHCHKVFAYQYEPLDEDDWYTEYIFPSGTLVMSSSSILLYFQEDVSVVNHWTLSGKHPSLGFKQWLKRLDDNIDEVKEIFESFYGSKEKAMKFITYWRVFCIAHSQMYSTNNGEEWMLSQVLFKKK,4.7e-05,-4.327902142064283,s^(-1),wildtype,SABIO, +train_WT_idx002076,train,kcat,esmc,5,WT,2076,1.1.1.41,Homo sapiens,isocitrate,CCCCCCCc1cc(=O)c2ccccc2n1O,MSTVLTYIRAVDIYEHMTESLDLEFESAYRGESVAFGEGVRPPWSIGEPQPELAALIVQGKFRGDVLDVGCGEAAISLALAERGHTTVGLDLSPAAVELARHEAAKRGLANASFEVADASSFTGYDGRFDTIVDSTLFHSMPVESREGYLQSIVRAAAPGASYFVLVFDRAAIPEGPINAVTEDELRAAVSKYWIIDEIKPARLYARFPAGFAGMPALLDIREEPNGLQSIGGWLLSAHLG,0.445,-0.3516399890190684,s^(-1),wildtype,SABIO, +train_WT_idx002077,train,kcat,esmc,5,WT,2077,1.1.1.41,Homo sapiens,isocitrate,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MSETELRKRQAQFTRELHGDDIGKKTGLSALMSKNNSAQKEAVQKYLRNWDGRTDKDAEERRLEDYNEATHSYYNVVTDFYEYGWGSSFHFSRFYKGESFAASIARHEHYLAYKAGIQRGDLVLDVGCGVGGPAREIARFTGCNVIGLNNNDYQIAKAKYYAKKYNLSDQMDFVKGDFMKMDFEENTFDKVYAIEATCHAPKLEGVYSEIYKVLKPGGTFAVYEWVMTDKYDENNPEHRKIAYEIELGDGIPKMFHVDVARKALKNCGFEVLVSEDLADNDDEIPWYYPLTGEWKYVQNLANLATFFRTSYLGRQFTTAMVTVMEKLGLAPEGSKEVTAALENAAVGLVAGGKSKLFTPMMLFVARKPENAETPSQTSQEATQ,0.0105,-1.978810700930062,s^(-1),wildtype,SABIO, +train_WT_idx002078,train,kcat,esmc,5,WT,2078,1.1.1.41,Homo sapiens,isocitrate,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MQKKKKNRNEVVLCSAEGTGGCSRLAAMDLASNLGGKIDKAEVLSAVQKYEKYHVCYGGQEEERKANYTDMVNKYYDLVTSFYEFGWGESFHFAPRWKGESLRESIKRHEHFLPLQLGLKPGQKVLDVGCGIGGPLREISRFSSTSITGLNNNEYQITRGKELNRIAGVDKTCNFVKADFMKMPFPDNSFDAVYAIEATCHAPDAYGCYKEIFRVLKPGQYFAAYEWCMTDSFDPQNPEHQKIKAEIEIGDGLPDIRLTAKCLEALKQAGFEVIWEKDLAVDSPLPWYLPLDKSHFSLSSFRLTAVGRLFTKNMVKVLEYVGLAPKGSLRVQDFLEKAAEGLVEGGKREIFTPMYFFLARKPDLDRN,0.02,-1.6989700043360187,s^(-1),wildtype,SABIO, +train_WT_idx002081,train,kcat,esmc,5,WT,2081,1.1.1.41,Homo sapiens,isocitrate,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MSCSGSGADPEAAPASAASAPGPAPPVSAPAALPSSTAAENKASPAGTAGGPGAGAAAGGTGPLAARAGEPAERRGAAPVSAGGAAPPEGAISNGVYVLPSAANGDVKPVVSSTPLVDFLMQLEDYTPTIPDAVTGYYLNRAGFEASDPRIIRLISLAAQKFISDIANDALQHCKMKGTASGSSRSKSKDRKYTLTMEDLTPALSEYGINVKKPHYFT,0.02,-1.6989700043360187,s^(-1),wildtype,SABIO, +train_WT_idx002082,train,kcat,esmc,5,WT,2082,1.1.1.41,Homo sapiens,isocitrate,OCCS,MPVAGSELPRRPLPPAAQERDAEPRPPHGELQYLGQIQHILRCGVRKDDRTGTGTLSVFGMQARYSLRDEFPLLTTKRVFWKGVLEELLWFIKGSTNAKELSSKGVKIWDANGSRDFLDSLGFSTREEGDLGPVYGFQWRHFGAEYRDMESDYSGQGVDQLQRVIDTIKTNPDDRRIIMCAWNPRDLPLMALPPCHALCQFYVVNSELSCQLYQRSGDMGLGVPFNIASYALLTYMIAHITGLKPGDFIHTLGDAHIYLNHIEPLKIQLQREPRPFPKLRILRKVEKIDDFKAEDFQIEGYNPHPTIKMEMAV,0.0057,-2.2441251443275085,s^(-1),wildtype,SABIO, +train_WT_idx002083,train,kcat,esmc,5,WT,2083,1.1.1.41,Homo sapiens,isocitrate,N=c1nc(O)c2c([nH]1)NC[C@@H]1CN(c3ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc3)CN21,MPVAGSELPRRPLPPAAQERDAEPRPPHGELQYLGQIQHILRCGVRKDDRTGTGTLSVFGMQARYSLRDEFPLLTTKRVFWKGVLEELLWFIKGSTNAKELSSKGVKIWDANGSRDFLDSLGFSTREEGDLGPVYGFQWRHFGAEYRDMESDYSGQGVDQLQRVIDTIKTNPDDRRIIMCAWNPRDLPLMALPPCHALCQFYVVNSELSCQLYQRSGDMGLGVPFNIASYALLTYMIAHITGLKPGDFIHTLGDAHIYLNHIEPLKIQLQREPRPFPKLRILRKVEKIDDFKAEDFQIEGYNPHPTIKMEMAV,0.77,-0.11350927482751812,s^(-1),wildtype,SABIO, +train_WT_idx002084,train,kcat,esmc,5,WT,2084,1.1.1.41,Homo 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scrofa,isocitrate,Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(=N)[nH]1,MNPYNLSYDELEKKAKAIRRKIVVLNANSPAGGHTGADLSQVEILTSLYFRVLNNDPKDLINPERDIYIQSKGHGAGGYYCCLAEAGYIPEDWLPTYQHSDSKLPGHPVKHKTPGVELNTGALGHGLPVAVGLAIAAKKSGSKRKIYVLTGDGELGEGSNWEAALTAAQYKLDNLIIINDKNKLQLAGFTKDILCTDPLDKKWEAFGMEVHECQGNDIRSVVDTLESIQPNGKPHVVIANTTKGAGISFIEGRPEWHHKVPKGDEVELALEELKDE,1.7,0.23044892137827394,s^(-1),wildtype,SABIO, +train_WT_idx002143,train,kcat,esmc,5,WT,2143,1.1.1.42,Sus scrofa,isocitrate,Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(=N)[nH]1,MSNAEHLANIMVERFISAVKNGVDLVPVVADSTSTAKIAPFIKEFPDRLVNVGIAEQSLVGCAAGLALGGKVAVTCNAAPFLISRANEQVKVDVCYNNTNVKLFGLNSGASYGPLASTHHSIDDIGVMRGFGNIQIFAPSSPNECRQIIDYAINYVGPVYIRLDGKELPEIHNDDYEFVPGQIDVLRKGGKIALVAMGSTVYEIVDAAVKLAEKGIEVTVVNVPSIRPCDTEALFNAIKDCKYVISVEEHNINGGVGSLVAEVIAEHGAPITLKRRGIADGGYALAGDRKSMRKHHGIDADSIVDLALSLN,1.7,0.23044892137827394,s^(-1),wildtype,SABIO, +train_WT_idx002144,train,kcat,esmc,5,WT,2144,1.1.1.42,Sus scrofa,isocitrate,O=C[C@H](O)[C@H](O)COP(=O)(O)O,MNPYNLSYDELEKKAKAIRRKIVVLNANSPAGGHTGADLSQVEILTSLYFRVLNNDPKDLINPERDIYIQSKGHGAGGYYCCLAEAGYIPEDWLPTYQHSDSKLPGHPVKHKTPGVELNTGALGHGLPVAVGLAIAAKKSGSKRKIYVLTGDGELGEGSNWEAALTAAQYKLDNLIIINDKNKLQLAGFTKDILCTDPLDKKWEAFGMEVHECQGNDIRSVVDTLESIQPNGKPHVVIANTTKGAGISFIEGRPEWHHKVPKGDEVELALEELKDE,0.61,-0.21467016498923297,s^(-1),wildtype,SABIO, +train_WT_idx002145,train,kcat,esmc,5,WT,2145,1.1.1.42,Sus scrofa,isocitrate,O=C[C@H](O)[C@H](O)COP(=O)(O)O,MSNAEHLANIMVERFISAVKNGVDLVPVVADSTSTAKIAPFIKEFPDRLVNVGIAEQSLVGCAAGLALGGKVAVTCNAAPFLISRANEQVKVDVCYNNTNVKLFGLNSGASYGPLASTHHSIDDIGVMRGFGNIQIFAPSSPNECRQIIDYAINYVGPVYIRLDGKELPEIHNDDYEFVPGQIDVLRKGGKIALVAMGSTVYEIVDAAVKLAEKGIEVTVVNVPSIRPCDTEALFNAIKDCKYVISVEEHNINGGVGSLVAEVIAEHGAPITLKRRGIADGGYALAGDRKSMRKHHGIDADSIVDLALSLN,0.61,-0.21467016498923297,s^(-1),wildtype,SABIO, +train_WT_idx002146,train,kcat,esmc,5,WT,2146,1.1.1.42,Sus scrofa,isocitrate,O=C[C@H](O)COP(=O)(O)O,MSFDIAKYPTLALVDSTQELRLLPKESLPKLCDELRRYLLDSVSRSSGHFASGLGTVELTVALHYVYNTPFDQLIWDVGHQAYPHKILTGRRDKIGTIRQKGGLHPFPWRGESEYDVLSVGHSSTSISAGIGIAVAAEKEGKNRRTVCVIGDGAITAGMAFEAMNHAGDIRPDMLVILNDNEMSISENVGALNNHLAQLLSGKLYSSLREGGKKVFSGVPPIKELLKRTEEHIKGMVVPGTLFEELGFNYIGPVDGHDVLGLITTLKNMRDLKGPQFLHIMTKKGRGYEPAEKDPITFHAVPKFDPSSGCLPKSSGGLPSYSKIFGDWLCETAAKDNKLMAITPAMREGSGMVEFSRKFPDRYFDVAIAEQHAVTFAAGLAIGGYKPIVAIYSTFLQRAYDQVLHDVAIQKLPVLFAIDRAGIVGADGQTHQGAFDLSYLRCIPEMVIMTPSDENECRQMLYTGYHYNDGPSAVRYPRGNAVGVELTPLEKLPIGKGIVKRRGEKLAILNFGTLMPEAAKVAESLNATLVDMRFVKPLDEALILEMAASHEALVTVEENAIMGGAGSGVNEVLMAHRKPVPVLNIGLPDFFIPQGTQEEMRAELGLDAAGMEAKIKAWLA,3.828333,0.5830097069973206,s^(-1),wildtype,SABIO, +train_WT_idx002147,train,kcat,esmc,5,WT,2147,1.1.1.42,Sus scrofa,isocitrate,Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(=N)[nH]1,MSFDIAKYPTLALVDSTQELRLLPKESLPKLCDELRRYLLDSVSRSSGHFASGLGTVELTVALHYVYNTPFDQLIWDVGHQAYPHKILTGRRDKIGTIRQKGGLHPFPWRGESEYDVLSVGHSSTSISAGIGIAVAAEKEGKNRRTVCVIGDGAITAGMAFEAMNHAGDIRPDMLVILNDNEMSISENVGALNNHLAQLLSGKLYSSLREGGKKVFSGVPPIKELLKRTEEHIKGMVVPGTLFEELGFNYIGPVDGHDVLGLITTLKNMRDLKGPQFLHIMTKKGRGYEPAEKDPITFHAVPKFDPSSGCLPKSSGGLPSYSKIFGDWLCETAAKDNKLMAITPAMREGSGMVEFSRKFPDRYFDVAIAEQHAVTFAAGLAIGGYKPIVAIYSTFLQRAYDQVLHDVAIQKLPVLFAIDRAGIVGADGQTHQGAFDLSYLRCIPEMVIMTPSDENECRQMLYTGYHYNDGPSAVRYPRGNAVGVELTPLEKLPIGKGIVKRRGEKLAILNFGTLMPEAAKVAESLNATLVDMRFVKPLDEALILEMAASHEALVTVEENAIMGGAGSGVNEVLMAHRKPVPVLNIGLPDFFIPQGTQEEMRAELGLDAAGMEAKIKAWLA,4.1,0.6127838567197355,s^(-1),wildtype,SABIO, +train_WT_idx002148,train,kcat,esmc,5,WT,2148,1.1.1.42,Escherichia coli,isocitrate,C=C(O[C@H]1C=CC=C(C(=O)[O-])[C@@H]1O)C(=O)[O-],MTVNPITHYIGSFIDEFALSGITDAVVCPGSRSTPLAVLCAAHPDISVHVQIDERSAGFFALGLAKAKQRPVLLICTSGTAAANFYPAVVEAHYSRVPIIVLTADRPHELREVGAPQAINQHFLFGNFVKFFTDSALPEESPQMLRYIRTLASRAAGEAQKRPMGPVHVNVPLREPLMPDLSDEPFGRMRTGRHVSVKTGTQSVDRESLSDVAEMLAEAEKGMIVCGELHSDADKENIIALSKALQYPILADPLSNLRNGVHDKSTVIDAYDSFLKDDELKRKLRPDVVIRFGPMPVSKPVFLWLKDDPTIQQIVIDEDGGWRDPTQASAHMIHCNASVFAEEIMAGLTAATRSSEWLEKWQFVNGRFREHLQTISSEDVSFEGNLYRILQHLVPENSSLFVGNSMPIRDVDTFFEKQDRPFRIYSNRGANGIDGVVSSAMGVCEGTKAPVTLVIGDLSFYHDLNGLLAAKKLGIPLTVILVNNDGGGIFSFLPQASEKTHFEDLFGTPTGLDFKHAAALYGGTYSCPASWDEFKTAYAPQADKPGLHLIEIKTDRQSRVQLHRDMLNEAVREVKKQWEL,0.3166667,-0.49939760371560843,s^(-1),wildtype,SABIO, +train_WT_idx002149,train,kcat,esmc,5,WT,2149,1.1.1.42,Escherichia coli,isocitrate,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MTERPRDCRPVVRRARTSDVPAIKQLVDTYAGKILLEKNLVTLYEAVQEFWVAEHPDLYGKVVGCGALHVLWSDLGEIRTVAVDPAMTGHGIGHAIVDRLLQVARDLQLQRVFVLTFETEFFARHGFTEIEGTPVTAEVFDEMCRSYDIGVAEFLDLSYVKPNILGNSRMLLVL,3.333333,0.5228787018508873,s^(-1),wildtype,SABIO, +train_WT_idx002151,train,kcat,esmc,5,WT,2151,1.1.1.42,Escherichia coli,isocitrate,N[C@H]1[C@@H](OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1O,MLNNAMSVVILAAGKGTRMYSDLPKVLHTLAGKAMVQHVIDAANELGAAHVHLVYGHGGDLLKQALKDDNLNWVLQAEQLGTGHAMQQAAPFFADDEDILMLYGDVPLISVETLQRLRDAKPQGGIGLLTVKLDDPTGYGRITRENGKVTGIVEHKDATDEQRQIQEINTGILIANGADMKRWLAKLTNNNAQGEYYITDIIALAYQEGREIVAVHPQRLSEVEGVNNRLQLSRLERVYQSEQAEKLLLAGVMLRDPARFDLRGTLTHGRDVEIDTNVIIEGNVTLGHRVKIGTGCVIKNSVIGDDCEISPYTVVEDANLAAACTIGPFARLRPGAELLEGAHVGNFVEMKKARLGKGSKAGHLTYLGDAEIGDNVNIGAGTITCNYDGANKFKTIIGDDVFVGSDTQLVAPVTVGKGATIAAGTTVTRNVGENALAISRVPQTQKEGWRRPVKKK,1350.0,3.130333768495006,s^(-1),wildtype,SABIO, +train_WT_idx002153,train,kcat,esmc,5,WT,2153,1.1.1.42,Escherichia coli,isocitrate,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CC(=O)O,MESLKEMRKAQKSEGPAAILAIGTATPDNVYIQADYPDYYFKITKSEHMTELKDKFKTLCEKSMIRKRHMCFSQEFLKANPEVCKHMGKSLNARQDIAVVETPRIGKEAAVKAIKEWGHPKSSITHLIFCTSAGVDMPGADYQLTRMLGLNPSVKRMMIYQQGCYAGGTVLRLAKDLAENNKGSRVLVVCSELTAPTFRGPSPDAVDSLVGQALFADGAAALVVGADPDTSVERALYYIVSASQMLLPDSDGAIEGHIREEGLTVHLKKDVPALFSANIDTPLVEAFRPLGISDWNSIFWIAHPGGPAILDQIEVKLGLKEDKLRASKHVMSEYGNMSSSCVLFVLDEMRNKSLQDGKSTTGEGLDWGVLFGFGPGLTVETVVLRSVPVEA,0.013,-1.8860566476931633,s^(-1),wildtype,SABIO, +train_WT_idx002154,train,kcat,esmc,5,WT,2154,1.1.1.42,Escherichia coli,isocitrate,CCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MESLKEMRKAQKSEGPAAILAIGTATPDNVYIQADYPDYYFKITKSEHMTELKDKFKTLCEKSMIRKRHMCFSQEFLKANPEVCKHMGKSLNARQDIAVVETPRIGKEAAVKAIKEWGHPKSSITHLIFCTSAGVDMPGADYQLTRMLGLNPSVKRMMIYQQGCYAGGTVLRLAKDLAENNKGSRVLVVCSELTAPTFRGPSPDAVDSLVGQALFADGAAALVVGADPDTSVERALYYIVSASQMLLPDSDGAIEGHIREEGLTVHLKKDVPALFSANIDTPLVEAFRPLGISDWNSIFWIAHPGGPAILDQIEVKLGLKEDKLRASKHVMSEYGNMSSSCVLFVLDEMRNKSLQDGKSTTGEGLDWGVLFGFGPGLTVETVVLRSVPVEA,0.0265,-1.576754126063192,s^(-1),wildtype,SABIO, +train_WT_idx002157,train,kcat,esmc,5,WT,2157,1.1.1.42,Escherichia coli,isocitrate,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)/C=C/c1ccccc1,MESLKEMRKAQKSEGPAAILAIGTATPDNVYIQADYPDYYFKITKSEHMTELKDKFKTLCEKSMIRKRHMCFSQEFLKANPEVCKHMGKSLNARQDIAVVETPRIGKEAAVKAIKEWGHPKSSITHLIFCTSAGVDMPGADYQLTRMLGLNPSVKRMMIYQQGCYAGGTVLRLAKDLAENNKGSRVLVVCSELTAPTFRGPSPDAVDSLVGQALFADGAAALVVGADPDTSVERALYYIVSASQMLLPDSDGAIEGHIREEGLTVHLKKDVPALFSANIDTPLVEAFRPLGISDWNSIFWIAHPGGPAILDQIEVKLGLKEDKLRASKHVMSEYGNMSSSCVLFVLDEMRNKSLQDGKSTTGEGLDWGVLFGFGPGLTVETVVLRSVPVEA,0.001166667,-2.933053086285267,s^(-1),wildtype,SABIO, +train_WT_idx002159,train,kcat,esmc,5,WT,2159,1.1.1.42,Escherichia coli,isocitrate,O=C(C=Cc1ccc(O)cc1)OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,MTTTTTILETCHIPPPPAANDLSIPLSFFDIKWLHYHPVRRLLFYHHPSSKSQFLHTIVPHLKQSLSLALTHYLPVAGNLLYPSNTEKFPQLRYAAGDSVPVTIAESNSDFESLTGNHTRDADQFYDLLPPIPPIEEESDWKLINIFAVQITLFPGEGICIGFSNHHCLGDARSIVGFISAWGEINGIGGYEGFLSNHSDSLSLPIFDRSFINDPNKIDAIFWKVLRNIPLKTASFPLPTNRVRSTFLLRRSDIEKLKTATKSPASSFVAAAAFVWSCMVKSGDKSDENAPELFIIPADARGRVDPPIPENYFGNCIVSSVAQVERGKLAAEDGFAVAAEAIGGEIEGKLKNRDEILRGAENWMSDIFKCFGMSVLGVSGSPKFDLLKADFGWGKARKLEVLSIDGENHSMSLCSSSDFNGGLEVGLSLPRERMAAFEEVFRASIMAASGPARRSPALVEPL,8.7,0.9395192526186185,s^(-1),wildtype,SABIO, +train_WT_idx002160,train,kcat,esmc,5,WT,2160,1.1.1.42,Escherichia coli,isocitrate,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccccc1,MAPLVKNHGEPQHAKILAIGTANPPNVYYQKDYPDFLFRVTKNEHRTDLREKFDRICEKSRTRKRYLHLTEEILKANPSIYTYGAPSLDVRQDMLNSEVPKLGQQAALKAIKEWGQPISKITHLIFCTASCVDMPGADFQLVKLLGLNPSVTRTMIYEAGCYAGATVLRLAKDFAENNEGARVLVVCAEITTVFFHGLTDTHLDILVGQALFADGASAVIVGANPEPKIERPLFEIVACRQTIIPNSEHGVVANIREMGFTYYLSGEVPKFVGGNVVDFLTKTFEKVDGKNKDWNSLFFSVHPGGPAIVDQVEEQLGLKEGKLRATRHVLSEYGNMGAPSVHFILDDMRKKSIEEGKSTTGEGLEWGVVIGIGPGLTVETAVLRSESIPC,0.007166667,-2.1446827746043144,s^(-1),wildtype,SABIO, +train_WT_idx002161,train,kcat,esmc,5,WT,2161,1.1.1.42,Escherichia coli,isocitrate,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CC(=O)O,MAPVVKNEPQHAKILAIGTANPPNVFHQKDYPDFLFRVTKNEHRTDLREKFDRICEKSRTKKRYLHLTEEMLKANPNIYTYGAPSLNVRQDICNIEVPKLGQEASLKAIKEWGQPISKITHLIFCTASCVDMPGCDFQLIKLLGLDPSVTRTMIYEAGCYAGATVLRMAKDFAENNKGARVLVVCAEITTVFFHGLTDTHLDILVGQALFADGASAVIVGANPEPEIERPLFEIVACRQTILPNSEHGVVANIREMGFNYYLSGDVPKFVGGNVVDFMTKTFEKVDGKNKDWNSLFFSVHPGGPAIVDQVEEKLGLKEGKLRATRHVLSEYGNMGAPTVHFILDEMRNKSIEEGKTTTGEGLEWGVVIGIGPGLTVETAVLRSEFITY,0.017,-1.7695510786217261,s^(-1),wildtype,SABIO, +train_WT_idx002162,train,kcat,esmc,5,WT,2162,1.1.1.42,Escherichia coli,isocitrate,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MAELTALHTLTAQMKREGIRRLLVLSGEEGWCFEHTLKLRDALPGDWLWISPRPDAENHCSPSALQTLLGREFRHAVFDARHGFDAAAFAALSGTLKAGSWLVLLLPVWEEWENQPDADSLRWSDCPDPIATPHFVQHLKRVLTADNEAILWRQNQPFSLAHFTPRTDWYPATGAPQPEQQQLLKQLMTMPPGVAAVTAARGRGKSALAGQLISRIAGRAIVTAPAKASTDVLAQFAGEKFRFIAPDALLASDEQADWLVVDEAAAIPAPLLHQLVSRFPRTLLTTTVQGYEGTGRGFLLKFCARFPHLHRFELQQPIRWAQGCPLEKMVSEALVFDDENFTHTPQGNIVISAFEQTLWQSDPETPLKVYQLLSGAHYRTSPLDLRRMMDAPGQHFLQAAGENEIAGALWLVDEGGLSQQLSQAVWAGFRRPRGNLVAQSLAAHGNNPLAATLRGRRVSRIAVHPARQREGTGRQLIAGALQYTQDLDYLSVSFGYTGELWRFWQRCGFVLVRMGNHREASSGCYTAMALLPMSDAGKQLAEREHYRLRRDAQALAQWNGETLPVDPLNDAVLSDDDWLELAGFAFAHRPLLTSLGCLLRLLQTSELALPALRGRLQKNASDAQLCTTLKLSGRKMLLVRQREEAAQALFALNDVRTERLRDRITQWQLFH,0.0295,-1.530177984021837,s^(-1),wildtype,SABIO, +train_WT_idx002163,train,kcat,esmc,5,WT,2163,1.1.1.42,Escherichia coli,isocitrate,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MAELTALHTLTAQMKREGIRRLLVLSGEEGWCFEHTLKLRDALPGDWLWISPRPDAENHCSPSALQTLLGREFRHAVFDARHGFDAAAFAALSGTLKAGSWLVLLLPVWEEWENQPDADSLRWSDCPDPIATPHFVQHLKRVLTADNEAILWRQNQPFSLAHFTPRTDWYPATGAPQPEQQQLLKQLMTMPPGVAAVTAARGRGKSALAGQLISRIAGRAIVTAPAKASTDVLAQFAGEKFRFIAPDALLASDEQADWLVVDEAAAIPAPLLHQLVSRFPRTLLTTTVQGYEGTGRGFLLKFCARFPHLHRFELQQPIRWAQGCPLEKMVSEALVFDDENFTHTPQGNIVISAFEQTLWQSDPETPLKVYQLLSGAHYRTSPLDLRRMMDAPGQHFLQAAGENEIAGALWLVDEGGLSQQLSQAVWAGFRRPRGNLVAQSLAAHGNNPLAATLRGRRVSRIAVHPARQREGTGRQLIAGALQYTQDLDYLSVSFGYTGELWRFWQRCGFVLVRMGNHREASSGCYTAMALLPMSDAGKQLAEREHYRLRRDAQALAQWNGETLPVDPLNDAVLSDDDWLELAGFAFAHRPLLTSLGCLLRLLQTSELALPALRGRLQKNASDAQLCTTLKLSGRKMLLVRQREEAAQALFALNDVRTERLRDRITQWQLFH,0.0537,-1.2700257143004445,s^(-1),wildtype,SABIO, +train_WT_idx002164,train,kcat,esmc,5,WT,2164,1.1.1.42,Escherichia coli,isocitrate,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MAELTALHTLTAQMKREGIRRLLVLSGEEGWCFEHTLKLRDALPGDWLWISPRPDAENHCSPSALQTLLGREFRHAVFDARHGFDAAAFAALSGTLKAGSWLVLLLPVWEEWENQPDADSLRWSDCPDPIATPHFVQHLKRVLTADNEAILWRQNQPFSLAHFTPRTDWYPATGAPQPEQQQLLKQLMTMPPGVAAVTAARGRGKSALAGQLISRIAGRAIVTAPAKASTDVLAQFAGEKFRFIAPDALLASDEQADWLVVDEAAAIPAPLLHQLVSRFPRTLLTTTVQGYEGTGRGFLLKFCARFPHLHRFELQQPIRWAQGCPLEKMVSEALVFDDENFTHTPQGNIVISAFEQTLWQSDPETPLKVYQLLSGAHYRTSPLDLRRMMDAPGQHFLQAAGENEIAGALWLVDEGGLSQQLSQAVWAGFRRPRGNLVAQSLAAHGNNPLAATLRGRRVSRIAVHPARQREGTGRQLIAGALQYTQDLDYLSVSFGYTGELWRFWQRCGFVLVRMGNHREASSGCYTAMALLPMSDAGKQLAEREHYRLRRDAQALAQWNGETLPVDPLNDAVLSDDDWLELAGFAFAHRPLLTSLGCLLRLLQTSELALPALRGRLQKNASDAQLCTTLKLSGRKMLLVRQREEAAQALFALNDVRTERLRDRITQWQLFH,0.0633,-1.198596289982645,s^(-1),wildtype,SABIO, +train_WT_idx002165,train,kcat,esmc,5,WT,2165,1.1.1.42,Escherichia coli,isocitrate,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccccc1,MASPSSPLVFSVNRCVPQIVRPANPTPREVKQLSDIDDQEGRRFQIPVIMFYRNNPLMEGKDPVKVIREALGKALVYYYPFAGRLIEGDNRKLMVDCTGEGVLFIEADADTTLENLGDAIQPMCPCFEELLYDVPGSTTILGSPLILIQVTRLRCGGFIFALRLNHTMSDAAGLIQFLDTIGEMAQGLSVPSLLPIWQRELLNARNPPRITRIHHEYEKVTNTKGTLMAMDENSLVHRSFFFGREEIRALRNRLPASLGACSTFEVLMACVWRCRTIAFAVDPDEVVRISCIINMRGKHGFELPPGYYGNAFVTPASITKAGMLCKNPLEFAIRLVKKAKAEMSQEYIKSVADLMVIKGRPLFTQPGNFTVSDVTRAGLGEVDFGWGKPVYGGVARACPIISFRMLFRNSKGEEGSVIPIWLPPPVMERFEQELKRMTKKAELLITSML,0.045,-1.3467874862246563,s^(-1),wildtype,SABIO, +train_WT_idx002166,train,kcat,esmc,5,WT,2166,1.1.1.42,Escherichia coli,isocitrate,OCc1ccccc1,MAHDQSLSFEVCRRKPELIRPAKQTPHEFKKLSDVEDQEGLRFQIPVIQFYKHNNESMQERDPVQVIREGIARALVYYYPFAGRLREVDGRKLVVECTGEGVMFIEADADVTLEQFGDALQPPFPCFDQLLFDVPGSGGILDSPLLLIQVTRLKCGSFIFALRLNHTMADAAGIVLFMKAVGEMARGAATPSTLPVWDRHILNARVPPQVTFNHREYEEVKGTIFTPFDDLAHRSFFFGSTEISAMRKQIPPHLRSCSTTIEVLTACLWRCRTLAIKPNPDEEVRMICIVNARSKFNPPLPDGYYGNAFAIPAAVTTAGKLCNNPLGFALELIRKAKREVTEEYMHSVADLMVATGRPHFTVVNTYLVSDVTRAGFGEVDFGWGEAVYGGPAKGGVGVIPGVTSFYIPLRNRQGEKGIVLPICLPSAAMEIFAEALNNTLNGKEIEIAKHFTQSSL,44.6,1.649334858712142,s^(-1),wildtype,SABIO, +train_WT_idx002167,train,kcat,esmc,5,WT,2167,1.1.1.42,Escherichia coli,isocitrate,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)/C=C/c1ccccc1,MAHDQSLSFEVCRRKPELIRPAKQTPHEFKKLSDVEDQEGLRFQIPVIQFYKHNNESMQERDPVQVIREGIARALVYYYPFAGRLREVDGRKLVVECTGEGVMFIEADADVTLEQFGDALQPPFPCFDQLLFDVPGSGGILDSPLLLIQVTRLKCGSFIFALRLNHTMADAAGIVLFMKAVGEMARGAATPSTLPVWDRHILNARVPPQVTFNHREYEEVKGTIFTPFDDLAHRSFFFGSTEISAMRKQIPPHLRSCSTTIEVLTACLWRCRTLAIKPNPDEEVRMICIVNARSKFNPPLPDGYYGNAFAIPAAVTTAGKLCNNPLGFALELIRKAKREVTEEYMHSVADLMVATGRPHFTVVNTYLVSDVTRAGFGEVDFGWGEAVYGGPAKGGVGVIPGVTSFYIPLRNRQGEKGIVLPICLPSAAMEIFAEALNNTLNGKEIEIAKHFTQSSL,0.65,-0.18708664335714442,s^(-1),wildtype,SABIO, +train_WT_idx002168,train,kcat,esmc,5,WT,2168,1.1.1.42,Escherichia 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coli,nadp+,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MSTLEQTIGNTPLVKLQRMGPDNGSEVWLKLEGNNPAGSVKDRAALSMIVEAEKRGEIKPGDVLIEATSGNTGIALAMIAALKGYRMKLLMPDNMSQERRAAMRAYGAELILVTKEQGMEGARDLALEMANRGEGKLLDQFNNPDNPYAHYTTTGPEIWQQTGGRITHFVSSMGTTGTITGVSRFMREQSKPVTIVGLQPEEGSSIPGIRRWPTEYLPGIFNASLVDEVLDIHQRDAENTMRELAVREGIFCGVSSGGAVAGALRVAKANPDAVVVAIICDRGDRYLSTGVFGEEHFSQGAGI,108.6,2.035829825252828,s^(-1),wildtype,SABIO, +train_WT_idx002197,train,kcat,esmc,5,WT,2197,1.1.1.42,Escherichia 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coli,mg2+,CC(C(=O)O)C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MNNLAFLFPGQGSQFVGMGKSFWNDFVLAKRLFEEASDAISMDVKKLCFDGDMTELTRTMNAQPAILTVSVIAYQVYMQEIGIKPHFLAGHSLGEYSALVCAGVLSFQEAVKLIRQRGILMQNADPEQLGTMAAITQVYIQPLQDLCTEISTEDFPVGVACMNSDQQHVISGHRQAVEFVIKKAERMGANHTYLNVSAPFHSSMMRSASEQFQTALNQYSFRDAEWPIISNVTAIPYNNGHSVREHLQTHMTMPVRWAESMHYLLLHGVTEVIEMGPKNVLVGLLKKITNHIAAYPLGQTSDLHLLSDSAERNENIVNLRKKQLNKMMIQSIIARNYNKDAKTYSNLTTPLFPQIQLLKERVERKEVELSAEELEHSIHLCQLICEAKQLPTWEQLRILK,0.073,-1.136677139879544,s^(-1),wildtype,SABIO, +train_WT_idx002199,train,kcat,esmc,5,WT,2199,1.1.1.42,Escherichia coli,mg2+,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MNNLAFLFPGQGSQFVGMGKSFWNDFVLAKRLFEEASDAISMDVKKLCFDGDMTELTRTMNAQPAILTVSVIAYQVYMQEIGIKPHFLAGHSLGEYSALVCAGVLSFQEAVKLIRQRGILMQNADPEQLGTMAAITQVYIQPLQDLCTEISTEDFPVGVACMNSDQQHVISGHRQAVEFVIKKAERMGANHTYLNVSAPFHSSMMRSASEQFQTALNQYSFRDAEWPIISNVTAIPYNNGHSVREHLQTHMTMPVRWAESMHYLLLHGVTEVIEMGPKNVLVGLLKKITNHIAAYPLGQTSDLHLLSDSAERNENIVNLRKKQLNKMMIQSIIARNYNKDAKTYSNLTTPLFPQIQLLKERVERKEVELSAEELEHSIHLCQLICEAKQLPTWEQLRILK,0.13,-0.8860566476931633,s^(-1),wildtype,SABIO, +train_WT_idx002200,train,kcat,esmc,5,WT,2200,1.1.1.42,Escherichia coli,mg2+,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MSLPDGFYIRRMEEGDLEQVTETLKVLTTVGTITPESFSKLIKYWNEATVWNDNEDKKIMQYNPMVIVDKRTETVAATGNIIIERKIIHELGLCGHIEDIAVNSKYQGQGLGKLLIDQLVTIGFDYGCYKIILDCDEKNVKFYEKCGFSNAGVEMQIRK,0.2075,-0.6829818989518885,s^(-1),wildtype,SABIO, +train_WT_idx002201,train,kcat,esmc,5,WT,2201,1.1.1.42,Escherichia coli,nadph,N[C@@H](CCO)C(=O)O,MPIRVPDELPAVNFLREENVFVMTTSRASGQEIRPLKVLILNLMPKKIETENQFLRLLSNSPLQVDIQLLRIDSRESRNTPAEHLNNFYCNFEDIQDQNFDGLIVTGAPLGLVEFNDVAYWPQIKQVLEWSKDHVTSTLFVCWAVQAALNILYGIPKQTRTEKLSGVYEHHILHPHALLTRGFDDSFLAPHSRYADFPAALIRDYTDLEILAETEEGDAYLFASKDKRIAFVTGHPEYDAQTLAQEFFRDVEAGLDPDVPYNYFPHNDPQNTPRASWRSHGNLLFTNWLNYYVYQITPYDLRHMNPTLD,30.36,1.4823017672234426,s^(-1),wildtype,SABIO, +train_WT_idx002203,train,kcat,esmc,5,WT,2203,1.1.1.42,Escherichia coli,nadph,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CCCC(=O)O,MPIRVPDELPAVNFLREENVFVMTTSRASGQEIRPLKVLILNLMPKKIETENQFLRLLSNSPLQVDIQLLRIDSRESRNTPAEHLNNFYCNFEDIQDQNFDGLIVTGAPLGLVEFNDVAYWPQIKQVLEWSKDHVTSTLFVCWAVQAALNILYGIPKQTRTEKLSGVYEHHILHPHALLTRGFDDSFLAPHSRYADFPAALIRDYTDLEILAETEEGDAYLFASKDKRIAFVTGHPEYDAQTLAQEFFRDVEAGLDPDVPYNYFPHNDPQNTPRASWRSHGNLLFTNWLNYYVYQITPYDLRHMNPTLD,1.6,0.2041199826559248,s^(-1),wildtype,SABIO, +train_WT_idx002204,train,kcat,esmc,5,WT,2204,1.1.1.42,Escherichia coli,nadph,N[C@H](CCO)C(=O)O,MPIRVPDELPAVNFLREENVFVMTTSRASGQEIRPLKVLILNLMPKKIETENQFLRLLSNSPLQVDIQLLRIDSRESRNTPAEHLNNFYCNFEDIQDQNFDGLIVTGAPLGLVEFNDVAYWPQIKQVLEWSKDHVTSTLFVCWAVQAALNILYGIPKQTRTEKLSGVYEHHILHPHALLTRGFDDSFLAPHSRYADFPAALIRDYTDLEILAETEEGDAYLFASKDKRIAFVTGHPEYDAQTLAQEFFRDVEAGLDPDVPYNYFPHNDPQNTPRASWRSHGNLLFTNWLNYYVYQITPYDLRHMNPTLD,12.0,1.0791812460476249,s^(-1),wildtype,SABIO, +train_WT_idx002205,train,kcat,esmc,5,WT,2205,1.1.1.42,Thermus thermophilus,isocitrate,NCCCO,MPIRVPDELPAVNFLREENVFVMTTSRASGQEIRPLKVLILNLMPKKIETENQFLRLLSNSPLQVDIQLLRIDSRESRNTPAEHLNNFYCNFEDIQDQNFDGLIVTGAPLGLVEFNDVAYWPQIKQVLEWSKDHVTSTLFVCWAVQAALNILYGIPKQTRTEKLSGVYEHHILHPHALLTRGFDDSFLAPHSRYADFPAALIRDYTDLEILAETEEGDAYLFASKDKRIAFVTGHPEYDAQTLAQEFFRDVEAGLDPDVPYNYFPHNDPQNTPRASWRSHGNLLFTNWLNYYVYQITPYDLRHMNPTLD,0.13,-0.8860566476931633,s^(-1),wildtype,SABIO, +train_WT_idx002206,train,kcat,esmc,5,WT,2206,1.1.1.42,Mycobacterium tuberculosis,nadp+,N[C@@H](CO)C(=O)O,MPIRVPDELPAVNFLREENVFVMTTSRASGQEIRPLKVLILNLMPKKIETENQFLRLLSNSPLQVDIQLLRIDSRESRNTPAEHLNNFYCNFEDIQDQNFDGLIVTGAPLGLVEFNDVAYWPQIKQVLEWSKDHVTSTLFVCWAVQAALNILYGIPKQTRTEKLSGVYEHHILHPHALLTRGFDDSFLAPHSRYADFPAALIRDYTDLEILAETEEGDAYLFASKDKRIAFVTGHPEYDAQTLAQEFFRDVEAGLDPDVPYNYFPHNDPQNTPRASWRSHGNLLFTNWLNYYVYQITPYDLRHMNPTLD,0.023,-1.6382721639824072,s^(-1),wildtype,SABIO, +train_WT_idx002207,train,kcat,esmc,5,WT,2207,1.1.1.42,Mycobacterium tuberculosis,2-oxoglutarate,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CCCCCC(=O)O,MNDRFRRELQVIEEQGLTRKLRLFSTGNESEVVMNGKKFLLFSSNNYLGLATDSRLKKKATEGISKYGTGAGGSRLTTGNFDIHEQLESEIADFKKTEAAIVFSSGYLANVGVISSVMKAGDTIFSDAWNHASIIDGCRLSKAKTIVYEHADMVDLERKLRQSHGDGLKFIVTDGVFSMDGDIAPLPKIVELAKEYKAYIMIDDAHATGVLGNDGCGTADYFGLKDEIDFTVGTLSKAIGAEGGFVSTSSIAKNYLLNNARSFIFQTALSPSAIEAAREGISIIQNEPERRKQLLKNAQYLRLKLEESGFVMKEGETPIISLIIGGSHEAMQFSAKLLDEGVFIPAIRPPTVPKGSSRLRITVMATHTIEQLDMVISKIKKIGKEMGIV,0.4,-0.3979400086720376,s^(-1),wildtype,SABIO, +train_WT_idx002208,train,kcat,esmc,5,WT,2208,1.1.1.42,Mycobacterium tuberculosis,nadph,C[C@H](N)C(=O)O,MNDRFRRELQVIEEQGLTRKLRLFSTGNESEVVMNGKKFLLFSSNNYLGLATDSRLKKKATEGISKYGTGAGGSRLTTGNFDIHEQLESEIADFKKTEAAIVFSSGYLANVGVISSVMKAGDTIFSDAWNHASIIDGCRLSKAKTIVYEHADMVDLERKLRQSHGDGLKFIVTDGVFSMDGDIAPLPKIVELAKEYKAYIMIDDAHATGVLGNDGCGTADYFGLKDEIDFTVGTLSKAIGAEGGFVSTSSIAKNYLLNNARSFIFQTALSPSAIEAAREGISIIQNEPERRKQLLKNAQYLRLKLEESGFVMKEGETPIISLIIGGSHEAMQFSAKLLDEGVFIPAIRPPTVPKGSSRLRITVMATHTIEQLDMVISKIKKIGKEMGIV,0.3,-0.5228787452803376,s^(-1),wildtype,SABIO, +train_WT_idx002209,train,kcat,esmc,5,WT,2209,1.1.1.42,Streptomyces lividans,nadp+,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)CCCCCC(=O)O,MSWQEKINAALDARRAADALRRRYPVAQGAGRWLVADDRQYLNFSSNDYLGLSHHPQIIRAWQQGAEQFGIGSGGSGHVSGYSVVHQALEEELAEWLGYSRALLFISGFAANQAVIAAMMAKEDRIAADRLSHASLLEAASLSPSQLRRFAHNDVTHLARLLASPCPGQQMVVTEGVFSMDGDSAPLAEIQQVTQQHNGWLMVDDAHGTGVIGEQGRGSCWLQKVKPELLVVTFGKGFGVSGAAVLCSSTVADYLLQFARHLIYSTSMPPAQAQALRASLAVIRSDEGDARREKLAALITRFRAGVQDLPFTLADSCSAIQPLIVGDNSRALQLAEKLRQQGCWVTAIRPPTVPAGTARLRLTLTAAHEMQDIDRLLEVLHGNG,0.06,-1.2218487496163564,s^(-1),wildtype,SABIO, +train_WT_idx002210,train,kcat,esmc,5,WT,2210,1.1.1.42,Streptomyces lividans,nadp+,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MVTKHQIEEDHLDGATTDPEVKRVKLENNVEEIQPEQAETNKQEGTDKENKGKFEKETERIGGSEVVTDVEKGIVKFEFDGVEYTFKERPSVVEENEGKIEFRVVNNDNTKENMMVLTGLKNIFQKQLPKMPKEYIARLVYDRSHLSMAVIRKPLTVVGGITYRPFDKREFAEIVFCAISSTEQVRGYGAHLMNHLKDYVRNTSNIKYFLTYADNYAIGYFKKQGFTKEITLDKSIWMGYIKDYEGGTLMQCSMLPRIRYLDAGKILLLQEAALRRKIRTISKSHIVRPGLEQFKDLNNIKPIDPMTIPGLKEAGWTPEMDALAQRPKRGPHDAAIQNILTELQNHAAAWPFLQPVNKEEVPDYYDFIKEPMDLSTMEIKLESNKYQKMEDFIYDARLVFNNCRMYNGENTSYYKYANRLEKFFNNKVKEIPEYSHLID,1.7,0.23044892137827394,s^(-1),wildtype,SABIO, +train_WT_idx002211,train,kcat,esmc,5,WT,2211,1.1.1.42,Streptomyces lividans,nad+,NCCCNCCCCNCCCN,MISSFEVRKATIDDYFELRNLICDVTRCTETLSREQAEERFRYNTYHPYCLVDTENGRIVGYAGFYIIPHLGRKNDSRIEHVIISKEYRNRGLGRLLCKQIIEDAKNKFNCGRIDLTVESHIAKKLYSSLEFEKVNTEVMRNSFLDLTPKSD,9.0,0.9542425094393249,s^(-1),wildtype,SABIO, +train_WT_idx002212,train,kcat,esmc,5,WT,2212,1.1.1.42,Streptomyces lividans,nad+,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MGLRTAKKRGLGGGGKWKREEGGGTRGRREVRPACFLQSGGRGDPGDVGGPAGNPGCSPHPRAATRPPPLPAHTPAHTPEWCGAASAEAAEPRRAGPHLCIPAPGLTKTPILEKVPRKMAAKTPSSEESGLPKLPVPPLQQTLATYLQCMRHLVSEEQFRKSQAIVQQFGAPGGLGETLQQKLLERQEKTANWVSEYWLNDMYLNNRLALPVNSSPAVIFARQHFPGTDDQLRFAASLISGVLSYKALLDSHSIPTDCAKGQLSGQPLCMKQYYGLFSSYRLPGHTQDTLVAQNSSIMPEPEHVIVACCNQFFVLDVVINFRRLSEGDLFTQLRKIVKMASNEDERLPPIGLLTSDGRSEWAEARTVLVKDSTNRDSLDMIERCICLVCLDAPGGVELSDTHRALQLLHGGGYSKNGANRWYDKSLQFVVGRDGTCGVVCEHSPFDGIVLVQCTEHLLKHVTQSSRKLIRADSVSELPAPRRLRWKCSPEIQGHLASSAEKLQRIVKNLDFIVYKFDNYGKTFIKKQKCSPDAFIQVALQLAFYRLHRRLVPTYESASIRRFQEGRVDNIRSATPEALAFVRAVTDHKAAVPASEKLLLLKDAIRAQTAYTVMAITGMAIDNHLLALRELARAMCKELPEMFMDETYLMSNRFVLSTSQVPTTTEMFCCYGPVVPNGYGACYNPQPETILFCISSFHSCKETSSSKFAKAVEESLIDMRDLCSLLPPTESKPLATKEKATRPSQGHQP,99.6,1.9982593384236986,s^(-1),wildtype,SABIO, +train_WT_idx002213,train,kcat,esmc,5,WT,2213,1.1.1.42,Acidithiobacillus thiooxidans,nadp+,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MLSRSRCVSRAFSRSLSAFQKGNCPLGRRSLPGVSLCQGPGYPNSRKVVINNSVFSVRFFRTTAVCKDDLVTVKTPAFAESVTEGDVRWEKAVGDTVAEDEVVCEIETDKTSVQVPSPANGVIEALLVPDGGKVEGGTPLFTLRKTGAAPAKAKPAEAPAAAAPKAEPTAAAVPPPAAPIPTQMPPVPSPSQPPSGKPVSAVKPTVAPPLAEPGAGKGLRSEHREKMNRMRQRIAQRLKEAQNTCAMLTTFNEIDMSNIQEMRARHKEAFLKKHNLKLGFMSAFVKASAFALQEQPVVNAVIDDTTKEVVYRDYIDISVAVATPRGLVVPVIRNVEAMNFADIERTITELGEKARKNELAIEDMDGGTFTISNGGVFGSLFGTPIINPPQSAILGMHGIFDRPVAIGGKVEVRPMMYVALTYDHRLIDGREAVTFLRKIKAAVEDPRVLLLDL,30.0,1.4771212547196624,s^(-1),wildtype,SABIO, +train_WT_idx002214,train,kcat,esmc,5,WT,2214,1.1.1.42,Bifidobacterium longum,nadp+,CC(=O)OP(=O)(O)O,MVTFLEKISERAKKLNKTIALPETEDIRTLQAAAKILERGIADIVLVGNEADIKALAGDLDLSKAKIVDPKTYEKKDEYINAFYELRKHKGITLENAAEIMSDYVYFAVMMAKLGEVDGVVSGAAHSSSDTLRPAVQIVKTAKGAALASAFFIISVPDCEYGSDGTFLFADSGMVEMPSVEDVANIAVISAKTFELLVQDVPKVAMLSYSTKGSAKSKLTEATIASTKLAQELAPDIAIDGELQVDAAIVPKVAASKAPGSPVAGKANVFIFPDLNCGNIAYKIAQRLAKAEAYGPITQGLAKPINDLSRGCSDEDIVGAVAITCVQAAAQDK,4110.0,3.6138418218760693,s^(-1),wildtype,SABIO, +train_WT_idx002215,train,kcat,esmc,5,WT,2215,1.1.1.42,Homo sapiens,nadp+,CC(=O)OP(=O)(O)O,MSRIIMLIPTGTSVGLTSVSLGVIRAMERKGVRLSVFKPIAQPRTGGDAPDQTTTIVRANSSTTTAAEPLKMSYVEGLLSSNQKDVLMEEIVANYHANTKDAEVVLVEGLVPTRKHQFAQSLNYEIAKTLNAEIVFVMSQGTDTPEQLKERIELTRNSFGGAKNTNITGVIVNKLNAPVDEQGRTRPDLSEIFDDSSKAKVNNVDPAKLQESSPLPVLGAVPWSFDLIATRAIDMARHLNATIINEGDINTRRVKSVTFCARSIPHMLEHFRAGSLLVTSADRPDVLVAACLAAMNGVEIGALLLTGGYEMDARISKLCERAFATGLPVFMVNTNTWQTSLSLQSFNLEVPVDDHERIEKVQEYVANYINADWIESLTATSERSRRLSPPAFRYQLTELARKAGKRIVLPEGDEPRTVKAAAICAERGIATCVLLGNPAEINRVAASQGVELGAGIEIVDPEVVRESYVGRLVELRKNKGMTETVAREQLEDNVVLGTLMLEQDEVDGLVSGAVHTTANTIRPPLQLIKTAPGSSLVSSVFFMLLPEQVYVYGDCAINPDPTAEQLAEIAIQSADSAAAFGIEPRVAMLSYSTGTSGAGSDVEKVREATRLAQEKRPDLMIDGPLQYDAAVMADVAKSKAPNSPVAGRATVFIFPDLNTGNTTYKAVQRSADLISIGPMLQGMRKPVNDLSRGALVDDIVYTIALTAIQSAQQQ,227.3,2.356599435724971,s^(-1),wildtype,SABIO, +train_WT_idx002216,train,kcat,esmc,5,WT,2216,1.1.1.42,Homo sapiens,nadp+,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MSRIIMLIPTGTSVGLTSVSLGVIRAMERKGVRLSVFKPIAQPRTGGDAPDQTTTIVRANSSTTTAAEPLKMSYVEGLLSSNQKDVLMEEIVANYHANTKDAEVVLVEGLVPTRKHQFAQSLNYEIAKTLNAEIVFVMSQGTDTPEQLKERIELTRNSFGGAKNTNITGVIVNKLNAPVDEQGRTRPDLSEIFDDSSKAKVNNVDPAKLQESSPLPVLGAVPWSFDLIATRAIDMARHLNATIINEGDINTRRVKSVTFCARSIPHMLEHFRAGSLLVTSADRPDVLVAACLAAMNGVEIGALLLTGGYEMDARISKLCERAFATGLPVFMVNTNTWQTSLSLQSFNLEVPVDDHERIEKVQEYVANYINADWIESLTATSERSRRLSPPAFRYQLTELARKAGKRIVLPEGDEPRTVKAAAICAERGIATCVLLGNPAEINRVAASQGVELGAGIEIVDPEVVRESYVGRLVELRKNKGMTETVAREQLEDNVVLGTLMLEQDEVDGLVSGAVHTTANTIRPPLQLIKTAPGSSLVSSVFFMLLPEQVYVYGDCAINPDPTAEQLAEIAIQSADSAAAFGIEPRVAMLSYSTGTSGAGSDVEKVREATRLAQEKRPDLMIDGPLQYDAAVMADVAKSKAPNSPVAGRATVFIFPDLNTGNTTYKAVQRSADLISIGPMLQGMRKPVNDLSRGALVDDIVYTIALTAIQSAQQQ,29.6,1.4712917110589385,s^(-1),wildtype,SABIO, +train_WT_idx002217,train,kcat,esmc,5,WT,2217,1.1.1.42,Homo sapiens,nadp+,NCCc1c[nH]c2ccccc12,MSTPSVHCLKPSPLHLPSGIPGSPGRQRRHTLPANEFRCLTPEDAAGVFEIEREAFISVSGNCPLNLDEVQHFLTLCPELSLGWFVEGRLVAFIIGSLWDEERLTQESLALHRPRGHSAHLHALAVHRSFRQQGKGSVLLWRYLHHVGAQPAVRRAVLMCEDALVPFYQRFGFHPAGPCAIVVGSLTFTEMHCSLRGHAALRRNSDR,25.0,1.3979400086720377,s^(-1),wildtype,SABIO, +train_WT_idx002218,train,kcat,esmc,5,WT,2218,1.1.1.42,Homo sapiens,nadp+,NCCc1c[nH]c2ccc(O)cc12,MSTPSVHCLKPSPLHLPSGIPGSPGRQRRHTLPANEFRCLTPEDAAGVFEIEREAFISVSGNCPLNLDEVQHFLTLCPELSLGWFVEGRLVAFIIGSLWDEERLTQESLALHRPRGHSAHLHALAVHRSFRQQGKGSVLLWRYLHHVGAQPAVRRAVLMCEDALVPFYQRFGFHPAGPCAIVVGSLTFTEMHCSLRGHAALRRNSDR,34.0,1.5314789170422551,s^(-1),wildtype,SABIO, +train_WT_idx002221,train,kcat,esmc,5,WT,2221,1.1.1.42,Homo sapiens,nadp+,CC(=O)CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MSTPSIVIASARTAVGSFNGAFANTPAHELGATVISAVLERAGVAAGEVNEVILGQVLPAGEGQNPARQAAMKAGVPQEATAWGMNQLCGSGLRAVALGMQQIATGDASIIVAGGMESMSMAPHCAHLAGGVKMGDFKMIDTMIKDGLTDAFYGYHMGTTAENVAKQWQLSRDEQDAFAVASQNKAEAAQKDGRFKDEIVPFIVKGRKGDITVDADEYIRHGATLDSMAKLRPAFDKEGTVTAGNASGLNDGAAAALLMSEAEASRRGIQPLGRIVSWATVGVDPKVMGTGPIPASRKALERAGWKIGDLDLVEANEAFAAQACAVNKDLGWDPSIVNVNGGAIAIGHPIGASGARILNTLLFEMKRRGARKGLATLCIGGGMGVAMCIESL,465.0,2.667452952889954,s^(-1),wildtype,SABIO, +train_WT_idx002222,train,kcat,esmc,5,WT,2222,1.1.1.42,Homo sapiens,nadp+,[Cl-].[K+],MAVLAALLRSGARSRSPLLRRLVQEIRYVERSYVSKPTLKEVVIVSATRTPIGSFLGSLSLLPATKLGSIAIQGAIEKAGIPKEEVKEAYMGNVLQGGEGQAPTRQAVLGAGLPISTPCTTINKVCASGMKAIMMASQSLMCGHQDVMVAGGMESMSNVPYVMNRGSTPYGGVKLEDLIVKDGLTDVYNKIHMGSCAENTAKKLNIARNEQDAYAINSYTRSKAAWEAGKFGNEVIPVTVTVKGQPDVVVKEDEEYKRVDFSKVPKLKTVFQKENGTVTAANASTLNDGAAALVLMTADAAKRLNVTPLARIVAFADAAVEPIDFPIAPVYAASMVLKDVGLKKEDIAMWEVNEAFSLVVLANIKMLEIDPQKVNINGGAVSLGHPIGMSGARIVGHLTHALKQGEYGLASICNGGGGASAMLIQKL,61.0,1.7853298350107671,s^(-1),wildtype,SABIO, +train_WT_idx002223,train,kcat,esmc,5,WT,2223,1.1.1.42,Homo 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sapiens,2-deoxy-6-phospho-d-gluconate,O=c1c(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,MSNYHVAVLAFPFATHAGLLLGLVQRLANALPNVTFTFFNTSKSNSSLFTTPHDNNIKPFNISDGVPEGYVVGKGGIEALIGLFFKSAKENIQNAMAAAVEESGKKITCVMADAFMWFSGEIAEELSVGWIPLWTSAAGSLSVHVYTDLIRENVEAQGIAGREDEILTFIPGFAELRLGSLPSGVVSGDLESPFSVMLHKMGKTIGKATALPVNSFEELDPPIVEDLKSKFNNFLNVGPFNLTTPPPSANITDEYGCIAWLDKQEPGSVAYIGFGTVATPPPNELKAMAEALEESKTPFLWSLKDLFKSFFPEGFLERTSEYGKIVSWAPQVQVLSHGSVGVFINHCGWNSVLESIAAGVPVICRPFFGDHQLNAWMVEKVWKIGVKIEGGVFTKDGTMLALDLVLSKDKRNTELKQQIGMYKELALNAVGPSGSSAENFKKLVDIITSCN,82.3,1.9153998352122699,s^(-1),wildtype,SABIO, +train_WT_idx002281,train,kcat,esmc,5,WT,2281,1.1.1.44,Trypanosoma brucei,2-deoxy-6-phospho-d-gluconate,O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO,MLRGAGVLLHITSLPGGCFVGDLGPEAYKFADSLAYAEQTYWQTLPINHTVPEYENSPYSAVSSYAGDPVLISLELMKRDGLIDSVPQCPPAERADYIKAWEVKRKALEKALKRAGRLSDYRHFKDVTPWLDDYAYYMAMRERFGPWPVWPKEEPPPASLELYKFAQFVFWTQWERFKEYVNSLGIFLIGDLPFYPSLDSVDVWRNKKYFKVGEDGRPLYVAGVPPDYFSATGQLWGNPVYNWEALERDGFKWWVNRLKHAVTVFDYVRLDHFRGYVAYWEVPGGETTAVRGRWAPSPGRRLFEAAAAAVDLGRLIAEDLGYITPEVEALREELGLPGMRVLQFAWDGNPANPHKPHNHVKNAVVYTGTHDNNTAVGWYKEEATARARREFKKYSNCAGEVHWCFIKLAHMSVANVAIVPVQDLLGLGSEARMNRPGTVGGNWKWRLGAQPEPRVWKRLRDVTRTYGR,51.2,1.7092699609758308,s^(-1),wildtype,SABIO, +train_WT_idx002282,train,kcat,esmc,5,WT,2282,1.1.1.47,Sulfolobus solfataricus,d-glucose,C[C@@H]1OC(O)[C@H](O)[C@H](O)[C@H]1O,MLIHEDNRYIVEKEYNLVTEPQNASLFTTGNGYMGVRGSLEEFGSTRIQGSFIRGFVDEIIEVIEPFCDNEYMKKYYFDEEKLKKFDKQISCINLVDFLLIRFRIGDEIFYPWEGEILSWERRLDTSQSIFQRSVTWKDKMGNITVFEFERFASYDEEHRYCMRAMAKPQNHFLPVEIISGIDTDVRTGGQRVLQFINNQILNNGLISCFQSGKRYGITCKIAVKNSFFMDGKLQHSIGEQQENLLLNKALMPGGGREYCVEKTIYLTTDRDCDPLFDTIDTVLLDVGTYDAYKEAHIREWSQFFSNFDIKILGDDRKDAQLRFATYHAVITGDRNNSIHSLSAKGLTGERYNQFVWWDCEIYQLPIFIHAFPEVAKHALIYRYDRLEEARENAKLEGCKGARYPFVSSLEGKEHVWIYARHPFLQVHITADIGFGIINYFINTLDYEFMELYGFEMLYEICRYWVSKVILKDGTYQLLGVTGTDEHHPYVDNDAYTNYIVQYVLQETILLDSQYSSTKVRDKIGITVNELKDIEQVSRLLYLPLEKSGLIPQFDGYFDLSRDLEVDGSGTGKNFQMKQAGLYHKSQVIKQPDVMLLFSYLNFEIKNSRYEENWDYYEKMCESSSSLTFPVHAICSADANRMLSFLNYFNETVNIDLLDIHHCAWQGVHAGCLSGAWYAIFRGLMGIVTRIDCIQINPKLIPFWQGVELSFIYQTKKIKATLNGNVFTLGSEDKKEISVYFQGKRYAFVDRLEVSF,2.05,0.31175386105575426,s^(-1),wildtype,SABIO, +train_WT_idx002283,train,kcat,esmc,5,WT,2283,1.1.1.47,Sulfolobus solfataricus,d-galactose,OC[C@H]1O[C@@H](Oc2cc3c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(O)cc3[o+]c2-c2ccc(O)c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,MNMSCKFEIVLLVSWWLLLVLVFGVESSMFSEFDRLDFPKHFIFGASSCAYQVEGAAFEDGRTLSTFDIAAHSGHLPGNGDITSDEYHKYKEDVELMVETGLDAYRFSISWSRLIPNGRGPVNPKGLEYYNNLVNALLTKGTQPHVTLLHSDLPQALRDEYGGLFISPKFIDDFVAYADVCFREFGDRVLHWTTFNEANFLAFGDENTPASALYLSAHHLLLAHASATRLYRENYQASQRGFIGINVYAYDFIPETNTEVDVIAAKRARDFFIGWFVQPLMNGEYPLTMRKNGGPRLPKFTPNETELLTGSYDFIGLNYYTAKTVKDDPVMLTVEPRNYYTDQGLISSYLGNIDPYQGHPFFNTPWGLHDVLQQFKQVYGNPPVYIHENGEVGDHDADYDKLINDIPRVEYLQGHIRAVLDAVRNGSNVKGYFVWSFLDMYELMYGTKFTFGLYYIDFNDPKLTRHPKLSQKWYSRFLKGEKASTKASIHTPNEAETHTYFY,0.06,-1.2218487496163564,s^(-1),wildtype,SABIO, +train_WT_idx002284,train,kcat,esmc,5,WT,2284,1.1.1.47,Sulfolobus solfataricus,d-galactose,COc1cc(C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,MNMSCKFEIVLLVSWWLLLVLVFGVESSMFSEFDRLDFPKHFIFGASSCAYQVEGAAFEDGRTLSTFDIAAHSGHLPGNGDITSDEYHKYKEDVELMVETGLDAYRFSISWSRLIPNGRGPVNPKGLEYYNNLVNALLTKGTQPHVTLLHSDLPQALRDEYGGLFISPKFIDDFVAYADVCFREFGDRVLHWTTFNEANFLAFGDENTPASALYLSAHHLLLAHASATRLYRENYQASQRGFIGINVYAYDFIPETNTEVDVIAAKRARDFFIGWFVQPLMNGEYPLTMRKNGGPRLPKFTPNETELLTGSYDFIGLNYYTAKTVKDDPVMLTVEPRNYYTDQGLISSYLGNIDPYQGHPFFNTPWGLHDVLQQFKQVYGNPPVYIHENGEVGDHDADYDKLINDIPRVEYLQGHIRAVLDAVRNGSNVKGYFVWSFLDMYELMYGTKFTFGLYYIDFNDPKLTRHPKLSQKWYSRFLKGEKASTKASIHTPNEAETHTYFY,0.07,-1.154901959985743,s^(-1),wildtype,SABIO, +train_WT_idx002285,train,kcat,esmc,5,WT,2285,1.1.1.47,Sulfolobus solfataricus,nadp+,COc1cc(/C=C/C(=O)O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)ccc1O,MNMSCKFEIVLLVSWWLLLVLVFGVESSMFSEFDRLDFPKHFIFGASSCAYQVEGAAFEDGRTLSTFDIAAHSGHLPGNGDITSDEYHKYKEDVELMVETGLDAYRFSISWSRLIPNGRGPVNPKGLEYYNNLVNALLTKGTQPHVTLLHSDLPQALRDEYGGLFISPKFIDDFVAYADVCFREFGDRVLHWTTFNEANFLAFGDENTPASALYLSAHHLLLAHASATRLYRENYQASQRGFIGINVYAYDFIPETNTEVDVIAAKRARDFFIGWFVQPLMNGEYPLTMRKNGGPRLPKFTPNETELLTGSYDFIGLNYYTAKTVKDDPVMLTVEPRNYYTDQGLISSYLGNIDPYQGHPFFNTPWGLHDVLQQFKQVYGNPPVYIHENGEVGDHDADYDKLINDIPRVEYLQGHIRAVLDAVRNGSNVKGYFVWSFLDMYELMYGTKFTFGLYYIDFNDPKLTRHPKLSQKWYSRFLKGEKASTKASIHTPNEAETHTYFY,0.39,-0.4089353929735008,s^(-1),wildtype,SABIO, +train_WT_idx002286,train,kcat,esmc,5,WT,2286,1.1.1.47,Sulfolobus solfataricus,nadp+,OC[C@H]1O[C@@H]([O+]=c2cc3oc(-c4ccc(O)c(O)c4)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc-3c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,MNMSCKFEIVLLVSWWLLLVLVFGVESSMFSEFDRLDFPKHFIFGASSCAYQVEGAAFEDGRTLSTFDIAAHSGHLPGNGDITSDEYHKYKEDVELMVETGLDAYRFSISWSRLIPNGRGPVNPKGLEYYNNLVNALLTKGTQPHVTLLHSDLPQALRDEYGGLFISPKFIDDFVAYADVCFREFGDRVLHWTTFNEANFLAFGDENTPASALYLSAHHLLLAHASATRLYRENYQASQRGFIGINVYAYDFIPETNTEVDVIAAKRARDFFIGWFVQPLMNGEYPLTMRKNGGPRLPKFTPNETELLTGSYDFIGLNYYTAKTVKDDPVMLTVEPRNYYTDQGLISSYLGNIDPYQGHPFFNTPWGLHDVLQQFKQVYGNPPVYIHENGEVGDHDADYDKLINDIPRVEYLQGHIRAVLDAVRNGSNVKGYFVWSFLDMYELMYGTKFTFGLYYIDFNDPKLTRHPKLSQKWYSRFLKGEKASTKASIHTPNEAETHTYFY,0.0021,-2.677780705266081,s^(-1),wildtype,SABIO, +train_WT_idx002287,train,kcat,esmc,5,WT,2287,1.1.1.47,Sulfolobus solfataricus,d-xylose,O=C(O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1,MCPSFLVTLLLLQLSSLVVVLVVWAEQLPEFNVRRDDFPSNFVFGAGTSALQVEGAIAEDGKTPNIWDVDSHMGHMPDKSTTDIACDSYHRYKEDVKIMSDIGLEAYRFSIAWTRILPYGRGFINPKGVEYYNNLIDTLLEHGIQPHATIYHIDHPQILEDEYGGWLSPRMIEDFTTYADVCFREFGDRVSHWTTINEPNIISLGAYDSGQIPPHRCTPPGAYNCTAGNSSVEPYKAMHHFLLAHASAVQIYRTKYQAKQKGLIGLNVYGFWCAPQTNSRADIEATKRATAFYTGWAADPLVFGDYPIIMKENVGSRLPSFTKNESELVKGSFDFIGLNHYFVFYIQDDPEEITTPISLRNFDSDMRVKASVKPGDSGDPSGLKNLLRYFKDNYGNPPVYVHENGFGSPQNETLDDDMGRIRYISGYIGSMLEAIKNGSDTRGYFVWSFMDAFEILSGYQTRYGIVHVDFDDKSLKRQLKPSAQWYSNFIKKKNTTEDEISYSSQ,0.036,-1.4436974992327127,s^(-1),wildtype,SABIO, +train_WT_idx002288,train,kcat,esmc,5,WT,2288,1.1.1.47,Sulfolobus solfataricus,d-xylose,OC[C@H]1O[C@@H]([O+]=c2cc3oc(-c4ccc(O)c(O)c4)c(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc-3c(O)c2)[C@H](O)[C@@H](O)[C@@H]1O,MCPSFLVTLLLLQLSSLVVVLVVWAEQLPEFNVRRDDFPSNFVFGAGTSALQVEGAIAEDGKTPNIWDVDSHMGHMPDKSTTDIACDSYHRYKEDVKIMSDIGLEAYRFSIAWTRILPYGRGFINPKGVEYYNNLIDTLLEHGIQPHATIYHIDHPQILEDEYGGWLSPRMIEDFTTYADVCFREFGDRVSHWTTINEPNIISLGAYDSGQIPPHRCTPPGAYNCTAGNSSVEPYKAMHHFLLAHASAVQIYRTKYQAKQKGLIGLNVYGFWCAPQTNSRADIEATKRATAFYTGWAADPLVFGDYPIIMKENVGSRLPSFTKNESELVKGSFDFIGLNHYFVFYIQDDPEEITTPISLRNFDSDMRVKASVKPGDSGDPSGLKNLLRYFKDNYGNPPVYVHENGFGSPQNETLDDDMGRIRYISGYIGSMLEAIKNGSDTRGYFVWSFMDAFEILSGYQTRYGIVHVDFDDKSLKRQLKPSAQWYSNFIKKKNTTEDEISYSSQ,0.0082,-2.0861861476162833,s^(-1),wildtype,SABIO, +train_WT_idx002289,train,kcat,esmc,5,WT,2289,1.1.1.47,Bacillus megaterium,d-glucose,CC(O)=N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,MNKIQIPWEERPVGCTDVMWRYSQNPVIGRYHIPSSNSIFNSAVVPFKDGFAGVFRCDNKAVQMNIFTGFSKDGIHWDISHEPIQFKAGNTEMIESEYKYDPRVTWIEDRYWVTWCNGYHGPTIGIAYTFDFVDFFQCENAFLPFNRNGVLFPQKIDGKYAMLSRPSDNGHTPFGDIYISYSPDMKYWGEHRCVMKVTPFPESAWQCTKIGAGSVPFLTDEGWLLFYHGVITTCNGFRYAMGSAILDKDHPEKVLYRTREYLIGPAAPYELQGDVPNVVFPCAALQDGERVAVYYGAADTVVGMAFGYIQEIIDFTKRTSII,37.0,1.568201724066995,s^(-1),wildtype,SABIO, +train_WT_idx002290,train,kcat,esmc,5,WT,2290,1.1.1.47,Bacillus megaterium,d-glucose,CC(O)=N[C@H]1[C@H](O[C@H]2[C@H](O)[C@@H](N=C(C)O)C(O)O[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O,MNKIQIPWEERPVGCTDVMWRYSQNPVIGRYHIPSSNSIFNSAVVPFKDGFAGVFRCDNKAVQMNIFTGFSKDGIHWDISHEPIQFKAGNTEMIESEYKYDPRVTWIEDRYWVTWCNGYHGPTIGIAYTFDFVDFFQCENAFLPFNRNGVLFPQKIDGKYAMLSRPSDNGHTPFGDIYISYSPDMKYWGEHRCVMKVTPFPESAWQCTKIGAGSVPFLTDEGWLLFYHGVITTCNGFRYAMGSAILDKDHPEKVLYRTREYLIGPAAPYELQGDVPNVVFPCAALQDGERVAVYYGAADTVVGMAFGYIQEIIDFTKRTSII,22.0,1.3424226808222062,s^(-1),wildtype,SABIO, +train_WT_idx002291,train,kcat,esmc,5,WT,2291,1.1.1.47,Bacillus megaterium,d-glucose,O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,MSAASPAPDDLATLMAPSADGMRYALYSPTAMPTAGGFLWNRRMMVQLTCRGYATAQFMQPEPAKYAHAPLLEARNFMMPEQPYYAHHPGRFFYLKDEDTGALYSVPHEPVRAPAETFEFSAGKHDVRWRVRHDGIVVELCVSLPTDDAVELWECRVHNQSGRTRRLSLYPYFPIGYMSWMHQSGGYSPELGGIVCRSVTPYQKVDDYFRQRDFKDCTFLLHEQPPVAWDAQQMAFEGEGGLHAPSAVQAEQLGNHDAHYENPAAALQYRLSLAPDAATVYRFAFGPAKDDAEIAALRARYLSAEGFAAAAQDYAQYLQAGRGCVQIATPDAALDNLVNHWLPRQVFYHGDVNRLTTDPQTRNYLQDHMGMAYLQPATARAALLHALSQQEPSGAMPDGILLVEGAELKYINQVPHTDHCVWLPIFLDAYLAETGDVAVLDAVVRTHDGQALSVAARLDAAMQWLLDARDARGLSFIAQGDWNDPMNMVGWRGVGVSGWLTVATAYALRLWSGICAANGRSAQATQFGQAVEEVNAAANRELWDGHWYARGITDDGVRFGIADDEEGRIYLNPQSWALLAGTADAEQRTALLAAVREQLHTPYGPVMLAPAYTHMRDDVGRLTQKWPGAAENGAVYNHAVAFYLYSLYQIGDADRAWEILRAMLPGPDMADALQRGHLPVSLPNYYRGAWHQYPRTAGRSSQLFNTGTVAWVYRCVLEGLFGLVGDGDALAVRPQLPSHWPQAQVTRQFRGAQFEVALTREPGRTQLEVQVDGVVSPDQRVHGIVAGRTYQLQVRLPG,127.0,2.103803720955957,s^(-1),wildtype,SABIO, +train_WT_idx002292,train,kcat,esmc,5,WT,2292,1.1.1.47,Bacillus megaterium,nadp+,O=C(O)[C@H](O)[C@@H](O)[C@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@H](O)CO,MSAASPAPDDLATLMAPSADGMRYALYSPTAMPTAGGFLWNRRMMVQLTCRGYATAQFMQPEPAKYAHAPLLEARNFMMPEQPYYAHHPGRFFYLKDEDTGALYSVPHEPVRAPAETFEFSAGKHDVRWRVRHDGIVVELCVSLPTDDAVELWECRVHNQSGRTRRLSLYPYFPIGYMSWMHQSGGYSPELGGIVCRSVTPYQKVDDYFRQRDFKDCTFLLHEQPPVAWDAQQMAFEGEGGLHAPSAVQAEQLGNHDAHYENPAAALQYRLSLAPDAATVYRFAFGPAKDDAEIAALRARYLSAEGFAAAAQDYAQYLQAGRGCVQIATPDAALDNLVNHWLPRQVFYHGDVNRLTTDPQTRNYLQDHMGMAYLQPATARAALLHALSQQEPSGAMPDGILLVEGAELKYINQVPHTDHCVWLPIFLDAYLAETGDVAVLDAVVRTHDGQALSVAARLDAAMQWLLDARDARGLSFIAQGDWNDPMNMVGWRGVGVSGWLTVATAYALRLWSGICAANGRSAQATQFGQAVEEVNAAANRELWDGHWYARGITDDGVRFGIADDEEGRIYLNPQSWALLAGTADAEQRTALLAAVREQLHTPYGPVMLAPAYTHMRDDVGRLTQKWPGAAENGAVYNHAVAFYLYSLYQIGDADRAWEILRAMLPGPDMADALQRGHLPVSLPNYYRGAWHQYPRTAGRSSQLFNTGTVAWVYRCVLEGLFGLVGDGDALAVRPQLPSHWPQAQVTRQFRGAQFEVALTREPGRTQLEVQVDGVVSPDQRVHGIVAGRTYQLQVRLPG,114.0,2.0569048513364727,s^(-1),wildtype,SABIO, +train_WT_idx002294,train,kcat,esmc,5,WT,2294,1.1.1.47,Bacillus megaterium,nadp+,CC[C@@]1(O)C[C@H](O)c2c(cc3c(c2O)C(=O)c2c(O)cccc2C3=O)[C@H]1C(=O)OC,MQTQNAPETAENQQTDSELGRHLLTARGFHWIYGTSGDPYALTLRAESDDPALLTRRIREAGTPLWQSTTGAWVTGRHGVAAEALADPRLALRHADLPGPQRHVFSDAWSNPQLCHIIPLDRAFLHASDADHTRWARSASAVLGSAGGAPAEGVREHAGRVHREAADRTGDSFDLMADYSRPVATEAAAELLGVPAAQRERFAATCLALGVALDAALCPQPLAVTRRLTEAVEDVRALVGDLVEARRTQPGDDLLSAVLHAGSSAASAGQDALAVGVLTAVVGVEVTAGLINNTLESLLTRPVQWARLGENPELAAGAVEEALRFAPPVRLESRIAAEDLTLGGQDLPAGAQVVVHVGAANRDPEAFLAPDHFDLDRPAGQGQLSLSGPHTALFGAFARLQAETAVRTLRERRPVLAPAGAVLRRMRSPVLGAVLRFPLTTSA,0.002833333,-2.5477023800988414,s^(-1),wildtype,SABIO, +train_WT_idx002296,train,kcat,esmc,5,WT,2296,1.1.1.49,Thermotoga maritima,glucose 6-phosphate,Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)O[C@@H]3C[C@H](O)[C@H](O)[C@H](C)O3)O2)c(=O)nc1O,MKVLFTTFAAKSHMHAQVPLAWALQTAGHEVRIASQPDLAEDITRTGLTAVCVGEPLLLEEQMQRVNEGLGDDAEIMESQAEAGMDMTETRPEMLTWDHVLGVFTSMTAMAFQNSCPERMIDDVVAFAREWQPDLIVWDTLSFAGPVAAQVTGAAHARLLFGLDLLGRMRETFLDLQEERLPEQRDDPLREWLTWTLGRYGAEFEEEVAVGQWTVDPVPPSMRFPVKQPFVPLRYIPYNGQAVIPDWLHEPPKKRRVCLTLGVAHREVLDGDRASIGELVEALAELDVEVVATLNEKQLAGMELPDNVRAVDFVPLNALLPTCSAVIHHGGSGTFQTALAHGVPQLIVPDMVWDTIHKAKQLERFGAGLYLHDVDNYTAQDLRDHLLRLLEEPSFAENCARIRREMVGTPSPNDIVPLLEKLTAEHRRDRGARGTVRGEQ,0.09,-1.0457574905606752,s^(-1),wildtype,SABIO, +train_WT_idx002297,train,kcat,esmc,5,WT,2297,1.1.1.49,Thermotoga maritima,nadp+,OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,MALKNKVQLITYPDSLGGNLKTLNDVLEKYFSDVFGGVHILPPFPSSGDRGFAPITYSEIEPKFGTWYDIKKMAENFDILLDLMVNHVSRRSIYFQDFLKKGRKSEYADMFITLDKLWKDGKPVKGDIEKMFLRRTLPYSTFKIEETGEEEKVWTTFGKTDPSEQIDLDVNSHLVREFLLEVFKTFSNFGVKIVRLDAVGYVIKKIGTSCFFVEPEIYEFLDWAKGQAASYGIELLLEVHSQFEVQYKLAERGFLIYDFILPFTVLYTLINKSNEMLYHYLKNRPINQFTMLDCHDGIPVKPDLDGLIDTKKAKEVVDICVQRGANLSLIYGDKYKSEDGFDVHQINCTYYSALNCDDDAYLAARAIQFFTPGIPQVYYVGLLAGVNDFEAVKKTKEGREINRHNYGLKEIEESVQKNVVQRLLKLIRFRNEYEAFNGEFFIEDCRKDEIRLTWKKDDKRCSLFIDLKTYKTTIDYINENGEEVKYLV,66.2,1.8208579894397,s^(-1),wildtype,SABIO, +train_WT_idx002299,train,kcat,esmc,5,WT,2299,1.1.1.49,Homo sapiens,glucose 6-phosphate,O=P([O-])([O-])[O-],MKQKITDYLDEIYGGTFTATHLQKLVTRLESAKRLITQRRKKHWDESDVVLITYADQFHSNDLKPLPTFNQFYHQWLQSIFSHVHLLPFYPWSSDDGFSVIDYHQVASEAGEWQDIQQLGECSHLMFDFVCNHMSAKSEWFKNYLQQHPGFEDFFIAVDPQTDLSAVTRPRALPLLTPFQMRDHSTRHLWTTFSDDQIDLNYRSPEVLLAMVDVLLCYLAKGAEYVRLDAVGFMWKEPGTSCIHLEKTHLIIKLLRSIIDNVAPGTVIITETNVPHKDNIAYFGAGDDEAHMVYQFSLPPLVLHAVQKQNVEALCAWAQNLTLPSSNTTWFNFLASHDGIGLNPLRGLLPESEILELVEALQQEGALVNWKNNPDGTRSPYEINVTYMDALSRRESSDEERCARFILAHAILLSFPGVPAIYIQSILGSRNDYAGVEKLGYNRAINRKKYHSKEITRELNDEATLRHAVYHELSRLITLRRSHNEFHPDNNFTIDTINSSVMRIPRSNADGNCLTGLFNVSKNIQHVNITNLHGRDLISEVDILGNEITLRPWQVMWIK,2.4,0.38021124171160603,s^(-1),wildtype,SABIO, +train_WT_idx002300,train,kcat,esmc,5,WT,2300,1.1.1.49,Homo sapiens,nadp+,O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,MKQKITDYLDEIYGGTFTATHLQKLVTRLESAKRLITQRRKKHWDESDVVLITYADQFHSNDLKPLPTFNQFYHQWLQSIFSHVHLLPFYPWSSDDGFSVIDYHQVASEAGEWQDIQQLGECSHLMFDFVCNHMSAKSEWFKNYLQQHPGFEDFFIAVDPQTDLSAVTRPRALPLLTPFQMRDHSTRHLWTTFSDDQIDLNYRSPEVLLAMVDVLLCYLAKGAEYVRLDAVGFMWKEPGTSCIHLEKTHLIIKLLRSIIDNVAPGTVIITETNVPHKDNIAYFGAGDDEAHMVYQFSLPPLVLHAVQKQNVEALCAWAQNLTLPSSNTTWFNFLASHDGIGLNPLRGLLPESEILELVEALQQEGALVNWKNNPDGTRSPYEINVTYMDALSRRESSDEERCARFILAHAILLSFPGVPAIYIQSILGSRNDYAGVEKLGYNRAINRKKYHSKEITRELNDEATLRHAVYHELSRLITLRRSHNEFHPDNNFTIDTINSSVMRIPRSNADGNCLTGLFNVSKNIQHVNITNLHGRDLISEVDILGNEITLRPWQVMWIK,350.0,2.5440680443502757,s^(-1),wildtype,SABIO, +train_WT_idx002301,train,kcat,esmc,5,WT,2301,1.1.1.49,Homo sapiens,nadp+,O=C([O-])[C@H](O)CO,MKQKITDYLDEIYGGTFTATHLQKLVTRLESAKRLITQRRKKHWDESDVVLITYADQFHSNDLKPLPTFNQFYHQWLQSIFSHVHLLPFYPWSSDDGFSVIDYHQVASEAGEWQDIQQLGECSHLMFDFVCNHMSAKSEWFKNYLQQHPGFEDFFIAVDPQTDLSAVTRPRALPLLTPFQMRDHSTRHLWTTFSDDQIDLNYRSPEVLLAMVDVLLCYLAKGAEYVRLDAVGFMWKEPGTSCIHLEKTHLIIKLLRSIIDNVAPGTVIITETNVPHKDNIAYFGAGDDEAHMVYQFSLPPLVLHAVQKQNVEALCAWAQNLTLPSSNTTWFNFLASHDGIGLNPLRGLLPESEILELVEALQQEGALVNWKNNPDGTRSPYEINVTYMDALSRRESSDEERCARFILAHAILLSFPGVPAIYIQSILGSRNDYAGVEKLGYNRAINRKKYHSKEITRELNDEATLRHAVYHELSRLITLRRSHNEFHPDNNFTIDTINSSVMRIPRSNADGNCLTGLFNVSKNIQHVNITNLHGRDLISEVDILGNEITLRPWQVMWIK,295.0,2.469822015978163,s^(-1),wildtype,SABIO, +train_WT_idx002303,train,kcat,esmc,5,WT,2303,1.1.1.49,Homo sapiens,nadp+,O=C([O-])[C@@H](CO)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,MSSLTPELRQSILEHLGFLYGERAPAVLGRLEEICSGFPAQRREGGWSEKDALLITYGDQIHAEGEPPLQTLYDFLYERLRGVFSGVHLLPFYPSTSDDGFSVVDFQRVDPELGTWTDIRIIAQDFRLMADLVCNHVSASSPWFQGFLQDDPQYQGFFITVDPGTDLSTVFRPRALPLLTPFQTPSGEKLVWTTFSPDQTDLNYANPEVLLEVIEALLCYVRNGAGLIRLDAVGFIWKEIGTSCMHLEGAHRIVKLMRLVLDAVAPHVLLVSETNAPHRENISYFGNGHDEAQLVYQFPLPPLVMHTFRTGDASKLAGWAAGLTLPSERTTFFNFLASHDGIGVVPAGGILQPEEIAALVRQALEHGGRVNHKDTPDGPVPYELCLTLFDALSNPNSDEAEDLKIARFLAANVILLSLQGIPGVYIHSLFGSPSDHAGFEESGIPRRLNRHKFTKAELEERLADPASRAAKILAAYSHLLRVRSMHPAFHPNAPQRILPSTEVLRIVRGEGDQAVGCYINVTDRPQVVSRIGKNLITGQWFTGVLKPYQAAWIID,0.83,-0.08092190762392612,s^(-1),wildtype,BRENDA, +train_WT_idx002305,train,kcat,esmc,5,WT,2305,1.1.1.49,Escherichia 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6-phosphate,OCC(CO)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,MLLKNAVQLICYPDRIGNNLKDLYTVVDTHLSEAIGGLHILPFFPSNADGGFSPLTHKEVDPKVGTWDDIEAFTAKYDLCVDLTVNHISDESPEFTDFIANGFDSEYADLFVHVDKFGEISPDDMAKIHIRKEKEPFREVTLSDGTKTRVWCTFTEQQIDLNYESDLAYQLMESYIGFLTSKGVNLLRLDAFGYTTKRIGTSCFLVEPEVYQILDWVNQVALKHGAECLPEVHDHTSYQYAISRRNMHPYGFALPPLLLYSLLDANSTYLKNWLRMCPRNMVTVLDTHDGICIPDVEGVLPDEKIKVLIDNIDARSADPIMRRSAANIHSVGAIYQLTCTFYDALMQNDDAYIAARAIQFFTPGIPQVYYVGLLAGCNDHELMEQSGELRDINRHYYTLEEVEQDIQKPVVQRLLSLMKFRSNYPAFDGHFELNYSNNSSVAMAWRHGDYYCHLFVDLNFKTVKVTYTDVETGETRHLEC,14.0,1.146128035678238,s^(-1),wildtype,SABIO, +train_WT_idx002308,train,kcat,esmc,5,WT,2308,1.1.1.49,Escherichia coli,nadph,OCC(O)CO,MLLKNAVQLICYPDRIGNNLKDLYTVVDTHLSEAIGGLHILPFFPSNADGGFSPLTHKEVDPKVGTWDDIEAFTAKYDLCVDLTVNHISDESPEFTDFIANGFDSEYADLFVHVDKFGEISPDDMAKIHIRKEKEPFREVTLSDGTKTRVWCTFTEQQIDLNYESDLAYQLMESYIGFLTSKGVNLLRLDAFGYTTKRIGTSCFLVEPEVYQILDWVNQVALKHGAECLPEVHDHTSYQYAISRRNMHPYGFALPPLLLYSLLDANSTYLKNWLRMCPRNMVTVLDTHDGICIPDVEGVLPDEKIKVLIDNIDARSADPIMRRSAANIHSVGAIYQLTCTFYDALMQNDDAYIAARAIQFFTPGIPQVYYVGLLAGCNDHELMEQSGELRDINRHYYTLEEVEQDIQKPVVQRLLSLMKFRSNYPAFDGHFELNYSNNSSVAMAWRHGDYYCHLFVDLNFKTVKVTYTDVETGETRHLEC,39.0,1.5910646070264993,s^(-1),wildtype,SABIO, +train_WT_idx002309,train,kcat,esmc,5,WT,2309,1.1.1.49,Escherichia coli,nadh,OC[C@H]1O[C@@](CO)(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O,MLTPTQQVGLILQYLKTRILDIYTPEQRAGIEKSEDWRQFSRRMDTHFPKLMNELDSVYGNNEALLPMLEMLLAQAWQSYSQRNSSLKDIDIARENNPDWILSNKQVGGVCYVDLFAGDLKGLKDKIPYFQELGLTYLHLMPLFKCPEGKSDGGYAVSSYRDVNPALGTIGDLREVIAALHEAGISAVVDFIFNHTSNEHEWAQRCAAGDPLFDNFYYIFPDRRMPDQYDRTLREIFPDQHPGGFSQLEDGRWVWTTFNSFQWDLNYSNPWVFRAMAGEMLFLANLGVDILRMDAVAFIWKQMGTSCENLPQAHALIRAFNAVMRIAAPAVFFKSEAIVHPDQVVQYIGQDECQIGYNPLQMALLWNTLATREVNLLHQALTYRHNLPEHTAWVNYVRSHDDIGWTFADEDAAYLGISGYDHRQFLNRFFVNRFDGSFARGVPFQYNPSTGDCRVSGTAAALVGLAQDDPHAVDRIKLLYSIALSTGGLPLIYLGDEVGTLNDDDWSQDSNKSDDSRWAHRPRYNEALYAQRNDPSTAAGQIYQGLRHMIAVRQSNPRFDGGRLVTFNTNNKHIIGYIRNNALLAFGNFSEYPQTVTAHTLQAMPFKAHDLIGGKTVSLNQDLTLQPYQVMWLEIA,1.2916665,0.1111503960846654,s^(-1),wildtype,SABIO, +train_WT_idx002310,train,kcat,esmc,5,WT,2310,1.1.1.50,Comamonas testosteroni,nad+,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2[nH]1,MSIEYSVIVPAYHEKLNIKPLTTRLFAGMSPEMAKKTELIFVDDNSQDGSVEEVDALAHQGYNVRIIVRTNERGLSSAVLKGFYEAKGQYLVCMDADLQHPPETVPKLFESLHDHAFTLGTRYAPGVGIDKDWPMYRRVISSTARMMARPLTIASDPMSGFFGLQKKYLENCNPRDINSQGFKIALELLAKLPLPRDPRVAIGEVPFTFGVRTEGESKLSGKVIIQYLQQLKELYVFKFGANNLILFITFWSILFFYVCYQLYHLVF,70.9,1.8506462351830666,s^(-1),wildtype,SABIO, +train_WT_idx002311,train,kcat,esmc,5,WT,2311,1.1.1.50,Comamonas testosteroni,nad+,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@H]1O,MGSNAPPPPTPHVVLVPFPGQGHVAPLMQLARLLHARGARVTFVYTQYNYRRLLRAKGEAAVRPPATSSARFRIEVIDDGLSLSVPQNDVGGLVDSLRKNCLHPFRALLRRLGQEVEGQDAPPVTCVVGDVVMTFAAAAAREAGIPEVQFFTASACGLLGYLHYGELVERGLVPFRDASLLADDDYLDTPLEWVPGMSHMRLRDMPTFCRTTDPDDVMVSATLQQMESAAGSKALILNTLYELEKDVVDALAAFFPPIYTVGPLAEVIASSDSASAGLAAMDISIWQEDTRCLSWLDGKPAGSVVYVNFGSMAVMTAAQAREFALGLASCGSPFLWVKRPDVVEGEEVLLPEALLDEVARGRGLVVPWCPQAAVLKHAAVGLFVSHCGWNSLLEATAAGQPVLAWPCHGEQTTNCRQLCEVWGNGAQLPREVESGAVARLVREMMVGDLGKEKRAKAAEWKAAAEAAARKGGASWRNVERVVNDLLLVGGKQ,8.9,0.9493900066449128,s^(-1),wildtype,SABIO, +train_WT_idx002312,train,kcat,esmc,5,WT,2312,1.1.1.50,Comamonas testosteroni,nad+,CC(C)=CCC/C(C)=C/CO,MGSNAPPPPTPHVVLVPFPGQGHVAPLMQLARLLHARGARVTFVYTQYNYRRLLRAKGEAAVRPPATSSARFRIEVIDDGLSLSVPQNDVGGLVDSLRKNCLHPFRALLRRLGQEVEGQDAPPVTCVVGDVVMTFAAAAAREAGIPEVQFFTASACGLLGYLHYGELVERGLVPFRDASLLADDDYLDTPLEWVPGMSHMRLRDMPTFCRTTDPDDVMVSATLQQMESAAGSKALILNTLYELEKDVVDALAAFFPPIYTVGPLAEVIASSDSASAGLAAMDISIWQEDTRCLSWLDGKPAGSVVYVNFGSMAVMTAAQAREFALGLASCGSPFLWVKRPDVVEGEEVLLPEALLDEVARGRGLVVPWCPQAAVLKHAAVGLFVSHCGWNSLLEATAAGQPVLAWPCHGEQTTNCRQLCEVWGNGAQLPREVESGAVARLVREMMVGDLGKEKRAKAAEWKAAAEAAARKGGASWRNVERVVNDLLLVGGKQ,0.1,-1.0,s^(-1),wildtype,SABIO, +train_WT_idx002313,train,kcat,esmc,5,WT,2313,1.1.1.50,Comamonas testosteroni,nad+,CC(C)=CCCC(C)CCO,MGSNAPPPPTPHVVLVPFPGQGHVAPLMQLARLLHARGARVTFVYTQYNYRRLLRAKGEAAVRPPATSSARFRIEVIDDGLSLSVPQNDVGGLVDSLRKNCLHPFRALLRRLGQEVEGQDAPPVTCVVGDVVMTFAAAAAREAGIPEVQFFTASACGLLGYLHYGELVERGLVPFRDASLLADDDYLDTPLEWVPGMSHMRLRDMPTFCRTTDPDDVMVSATLQQMESAAGSKALILNTLYELEKDVVDALAAFFPPIYTVGPLAEVIASSDSASAGLAAMDISIWQEDTRCLSWLDGKPAGSVVYVNFGSMAVMTAAQAREFALGLASCGSPFLWVKRPDVVEGEEVLLPEALLDEVARGRGLVVPWCPQAAVLKHAAVGLFVSHCGWNSLLEATAAGQPVLAWPCHGEQTTNCRQLCEVWGNGAQLPREVESGAVARLVREMMVGDLGKEKRAKAAEWKAAAEAAARKGGASWRNVERVVNDLLLVGGKQ,0.09,-1.0457574905606752,s^(-1),wildtype,SABIO, +train_WT_idx002314,train,kcat,esmc,5,WT,2314,1.1.1.50,Comamonas testosteroni,nad+,CC(C)=CCC/C(C)=C\CO,MGSNAPPPPTPHVVLVPFPGQGHVAPLMQLARLLHARGARVTFVYTQYNYRRLLRAKGEAAVRPPATSSARFRIEVIDDGLSLSVPQNDVGGLVDSLRKNCLHPFRALLRRLGQEVEGQDAPPVTCVVGDVVMTFAAAAAREAGIPEVQFFTASACGLLGYLHYGELVERGLVPFRDASLLADDDYLDTPLEWVPGMSHMRLRDMPTFCRTTDPDDVMVSATLQQMESAAGSKALILNTLYELEKDVVDALAAFFPPIYTVGPLAEVIASSDSASAGLAAMDISIWQEDTRCLSWLDGKPAGSVVYVNFGSMAVMTAAQAREFALGLASCGSPFLWVKRPDVVEGEEVLLPEALLDEVARGRGLVVPWCPQAAVLKHAAVGLFVSHCGWNSLLEATAAGQPVLAWPCHGEQTTNCRQLCEVWGNGAQLPREVESGAVARLVREMMVGDLGKEKRAKAAEWKAAAEAAARKGGASWRNVERVVNDLLLVGGKQ,0.06,-1.2218487496163564,s^(-1),wildtype,SABIO, +train_WT_idx002315,train,kcat,esmc,5,WT,2315,1.1.1.50,Homo sapiens,nadp+,CC/C=C\CCO,MGSNAPPPPTPHVVLVPFPGQGHVAPLMQLARLLHARGARVTFVYTQYNYRRLLRAKGEAAVRPPATSSARFRIEVIDDGLSLSVPQNDVGGLVDSLRKNCLHPFRALLRRLGQEVEGQDAPPVTCVVGDVVMTFAAAAAREAGIPEVQFFTASACGLLGYLHYGELVERGLVPFRDASLLADDDYLDTPLEWVPGMSHMRLRDMPTFCRTTDPDDVMVSATLQQMESAAGSKALILNTLYELEKDVVDALAAFFPPIYTVGPLAEVIASSDSASAGLAAMDISIWQEDTRCLSWLDGKPAGSVVYVNFGSMAVMTAAQAREFALGLASCGSPFLWVKRPDVVEGEEVLLPEALLDEVARGRGLVVPWCPQAAVLKHAAVGLFVSHCGWNSLLEATAAGQPVLAWPCHGEQTTNCRQLCEVWGNGAQLPREVESGAVARLVREMMVGDLGKEKRAKAAEWKAAAEAAARKGGASWRNVERVVNDLLLVGGKQ,0.03,-1.5228787452803376,s^(-1),wildtype,SABIO, +train_WT_idx002316,train,kcat,esmc,5,WT,2316,1.1.1.50,Homo sapiens,nadp+,OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,MENGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYGEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMYEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGMSTVPEVIVARHCGLRVFGFSLITNKVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLPDKAS,56.0,1.7481880270062005,s^(-1),wildtype,SABIO, +train_WT_idx002317,train,kcat,esmc,5,WT,2317,1.1.1.50,Homo sapiens,nadp+,Oc1ncnc2[nH]cnc12,MENGYTYEDYKNTAEWLLSHTKHRPQVAIICGSGLGGLTDKLTQAQIFDYGEIPNFPRSTVPGHAGRLVFGFLNGRACVMMQGRFHMYEGYPLWKVTFPVRVFHLLGVDTLVVTNAAGGLNPKFEVGDIMLIRDHINLPGFSGQNPLRGPNDERFGDRFPAMSDAYDRTMRQRALSTWKQMGEQRELQEGTYVMVAGPSFETVAECRVLQKLGADAVGMSTVPEVIVARHCGLRVFGFSLITNKVIMDYESLEKANHEEVLAAGKQAAQKLEQFVSILMASIPLPDKAS,110.0,2.041392685158225,s^(-1),wildtype,SABIO, +train_WT_idx002318,train,kcat,esmc,5,WT,2318,1.1.1.50,Homo sapiens,nadp+,O=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O,MKPYQRQFIEFALNKQVLKFGEFTLKSGRKSPYFFNAGLFNTGRDLALLGRFYAEALVDSGIEFDLLFGPAYKGIPIATTTAVALAEHHDKDLPYCFNRKEAKDHGEGGSLVGSALQGRVMLVDDVITAGTAIRESMEIIQAHGATLAGVLISLDRQERGRGEISAIQEVERDYGCKVISIITLKDLIAYLEEKPDMAEHLAAVRAYREEFGV,34.0,1.5314789170422551,s^(-1),wildtype,SABIO, +train_WT_idx002320,train,kcat,esmc,5,WT,2320,1.1.1.50,Homo sapiens,3alpha-hydroxy-5beta-pregnane-20-one,O=C(O)CP(=O)(O)O,MKPYQRQFIEFALNKQVLKFGEFTLKSGRKSPYFFNAGLFNTGRDLALLGRFYAEALVDSGIEFDLLFGPAYKGIPIATTTAVALAEHHDKDLPYCFNRKEAKDHGEGGSLVGSALQGRVMLVDDVITAGTAIRESMEIIQAHGATLAGVLISLDRQERGRGEISAIQEVERDYGCKVISIITLKDLIAYLEEKPDMAEHLAAVRAYREEFGV,0.04,-1.3979400086720375,s^(-1),wildtype,SABIO, +train_WT_idx002321,train,kcat,esmc,5,WT,2321,1.1.1.50,Homo sapiens,"3alpha,12alpha-dihydroxy-5beta-cholanate",Nc1ccccc1C(=O)[O-],MSEATLLSYTKKLLASPPQLSSTDLHDALLVILSLLQKCDTNSDESLSIYTKVSSFLTALRVTKLDHKAEYIAEAAKAVLRHSDLVDLPLPKKDELHPEDGPVILDIVGTGGDGQNTFNVSTSAAIVASGIQGLKICKHGGKASTSNSGAGDLIGTLGCDMFKVNSSTVPKLWPDNTFMFLLAPFFHHGMGHVSKIRKFLGIPTVFNVLGPLLHPVSHVNKRILGVYSKELAPEYAKAAALVYPGSETFIVWGHVGLDEVSPIGKTTVWHIDPTSSELKLKTFQLEPSMFGLEEHELSKCASYGPKENARILKEEVLSGKYHLGDNNPIYDYILMNTAVLYCLSQGHQNWKEGIIKAEESIHSGNALRSLEHFIDSVSSL,2.9,0.4623979978989561,s^(-1),wildtype,SABIO, +train_WT_idx002323,train,kcat,esmc,5,WT,2323,1.1.1.50,Homo sapiens,benzene dihydrodiol,O=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O,MSEKYIVTWDMLQIHARKLASRLMPSEQWKGIIAVSRGGLVPGALLARELGIRHVDTVCISSYDHDNQRELKVLKRAEGDGEGFIVIDDLVDTGGTAVAIREMYPKAHFVTIFAKPAGRPLVDDYVVDIPQDTWIEQPWDMGVVFVPPISGR,150.1,2.1763806922432702,s^(-1),wildtype,SABIO, +train_WT_idx002324,train,kcat,esmc,5,WT,2324,1.1.1.50,Homo sapiens,nadph,Oc1ncnc2[nH]cnc12,MKFELDTTDGRARRGRLVFDRGVVETPCFMPVGTYGTVKGMTPEEVEATGAQIILGNTFHLWLRPGQEIMKLHGDLHDFMQWKGPILTDSGGFQVFSLGDIRKITEQGVHFRNPINGDPIFLDPEKSMEIQYDLGSDIVMIFDECTPYPADWDYAKRSMEMSLRWAKRSRERFDSLGNKNALFGIIQGSVYEDLRDISVKGLVDIGFDGYAVGGLAVGEPKADMHRILEHVCPQIPADKPRYLMGVGKPEDLVEGVRRGIDMFDCVMPTRNARNGHLFVTDGVVKIRNAKYKSDTGPLDPECDCYTCRNYSRAYLHHLDRCNEILGARLNTIHNLRYYQRLMAGLRKAIEEGKLESFVTDFYQRQGREVPPLNVD,0.00297,-2.5272435506827877,s^(-1),wildtype,SABIO, +train_WT_idx002325,train,kcat,esmc,5,WT,2325,1.1.1.50,Homo sapiens,nadph,Oc1nc(O)c2nc[nH]c2n1,MKFELDTTDGRARRGRLVFDRGVVETPCFMPVGTYGTVKGMTPEEVEATGAQIILGNTFHLWLRPGQEIMKLHGDLHDFMQWKGPILTDSGGFQVFSLGDIRKITEQGVHFRNPINGDPIFLDPEKSMEIQYDLGSDIVMIFDECTPYPADWDYAKRSMEMSLRWAKRSRERFDSLGNKNALFGIIQGSVYEDLRDISVKGLVDIGFDGYAVGGLAVGEPKADMHRILEHVCPQIPADKPRYLMGVGKPEDLVEGVRRGIDMFDCVMPTRNARNGHLFVTDGVVKIRNAKYKSDTGPLDPECDCYTCRNYSRAYLHHLDRCNEILGARLNTIHNLRYYQRLMAGLRKAIEEGKLESFVTDFYQRQGREVPPLNVD,6.9e-05,-4.161150909262744,s^(-1),wildtype,SABIO, 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sapiens,dimethylglyoxal,O=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O,MPSPMEDIEEILITEEQLKAKVKELGEMITRDYEGKDLVLIGVLKGAIMFMSDLSRAIDLPLSIDFMAVSSYGSSTKSSGIVKIIKDHDIDIEGKDVLIVEDIIDSGLTLAYLRETLLGRKPRSLKICTILDKPERREADVKVDYCGFKIPDKFVVGYGLDYAEKYRNLPFIGVLKPELYK,15.9,1.2013971243204515,s^(-1),wildtype,SABIO, +train_WT_idx002329,train,kcat,esmc,5,WT,2329,1.1.1.50,Homo sapiens,camphorquinone,N=c1nc(O)c2nc[nH]c2[nH]1,MPSPMEDIEEILITEEQLKAKVKELGEMITRDYEGKDLVLIGVLKGAIMFMSDLSRAIDLPLSIDFMAVSSYGSSTKSSGIVKIIKDHDIDIEGKDVLIVEDIIDSGLTLAYLRETLLGRKPRSLKICTILDKPERREADVKVDYCGFKIPDKFVVGYGLDYAEKYRNLPFIGVLKPELYK,1.99165,0.2992130206218597,s^(-1),wildtype,SABIO, +train_WT_idx002330,train,kcat,esmc,5,WT,2330,1.1.1.50,Homo sapiens,m-nitrobenzaldehyde,Oc1ncnc2[nH]cnc12,MATRSPGVVISDDEPGYDLDLFCIPNHYAEDLERVFIPHGLIMDRTERLARDVMKEMGGHHIVALCVLKGGYKFFADLLDYIKALNRNSDRSIPMTVDFIRLKSYCNDQSTGDIKVIGGDDLSTLTGKNVLIVEDIIDTGKTMQTLLSLVRQYNPKMVKVASLLVKRTPRSVGYKPDFVGFEIPDKFVVGYALDYNEYFRDLNHVCVISETGKAKYKA,6.4,0.8061799739838872,s^(-1),wildtype,SABIO, +train_WT_idx002331,train,kcat,esmc,5,WT,2331,1.1.1.50,Homo sapiens,5alpha-androstane-3alpha-ol-17-one,N=c1nc(O)c2nc[nH]c2[nH]1,MATRSPGVVISDDEPGYDLDLFCIPNHYAEDLERVFIPHGLIMDRTERLARDVMKEMGGHHIVALCVLKGGYKFFADLLDYIKALNRNSDRSIPMTVDFIRLKSYCNDQSTGDIKVIGGDDLSTLTGKNVLIVEDIIDTGKTMQTLLSLVRQYNPKMVKVASLLVKRTPRSVGYKPDFVGFEIPDKFVVGYALDYNEYFRDLNHVCVISETGKAKYKA,17.99,1.2550311633455513,s^(-1),wildtype,SABIO, +train_WT_idx002332,train,kcat,esmc,5,WT,2332,1.1.1.51,Homo sapiens,estradiol-17beta,O=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O,MATRSPGVVISDDEPGYDLDLFCIPNHYAEDLERVFIPHGLIMDRTERLARDVMKEMGGHHIVALCVLKGGYKFFADLLDYIKALNRNSDRSIPMTVDFIRLKSYCNDQSTGDIKVIGGDDLSTLTGKNVLIVEDIIDTGKTMQTLLSLVRQYNPKMVKVASLLVKRTPRSVGYKPDFVGFEIPDKFVVGYALDYNEYFRDLNHVCVISETGKAKYKA,10.48,1.0203612826477078,s^(-1),wildtype,SABIO, +train_WT_idx002333,train,kcat,esmc,5,WT,2333,1.1.1.51,Homo sapiens,"5alpha-androstane-3alpha,17beta-diol",O=P(O)(O)OC[C@H]1O[C@H](OP(=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O,MPREYEFAEKILFTEEEIRTRIMEVAKRIADDYKGKGLRPYVNPLVLISVLKGSFMFTADLCRALSDFNVPVRMEFICVSSYGEGVTSSGQVRMLLDTRHSIEGHHVLIVEDIVDTALTLNYLYHMYFTRRPASLKTVVLLDKREGRRVPFSADYVVANIPNAFVIGYGLDYDDTYRELRDIVVLRPEVYAEREAARQKKQRAIGSADTDRDAKREFHSKY,23.05,1.362670929725667,s^(-1),wildtype,SABIO, +train_WT_idx002335,train,kcat,esmc,5,WT,2335,1.1.1.51,Rattus norvegicus,nad+,CC(C)=CCOP(=O)(O)OP(=O)(O)O,MSSSKSIDLKSKFLKVYDTLKSDLINDPAFEFDDDSRQWIQKMLDYNVPGGKLNRGLSVVDSYQLLKGGELSDDEIFLSSALGWCIEWLQAYFLVLDDIMDESHTRRGQPCWFRLPKVGMIAANDGILLRNHVPRILKKHFRGKPYYVDLVDLFNEVEFQTASGQMIDLITTLVGEKDLSKYSLSIHRRIVQYKTAYYSFYLPVACALLMFGEDLDKHVEVKNVLVEMGTYFQVQDDYLDCFGAPEVIGKIGTDIEDFKCSWLVVKALELANEEQKKTLHENYGKKDPASVAKVKEVYHTLNLQAVFEDYEATSYKKLITSIENHPSKAVQAVLKSFLGKIYKRQK,6.616667,0.8206392782582861,s^(-1),wildtype,SABIO, +train_WT_idx002336,train,kcat,esmc,5,WT,2336,1.1.1.51,Rattus norvegicus,"9alpha,11beta-prostaglandin f2",CC(C)=CCOP(=O)(O)OP(=O)(O)O,MSIDLKSRFLQVYDSLKSDLIHDPAFEFDDDSRNWVERMLDYNVPGGKLNRGLSVVDSYKLLKQEELTEDEVFLACALGWCIEWLQAYFLVLDDIMDESHTRRGQPCWFRLPKVGMIAVNDGVVLRNHIPRILKKHFRGKAYYADLLDLFNEVEFQTASGQMIDLITTLFGQKELSKYSLSTHQRIVKFKTAYYSFYLPVACALLMFGENLDDHVQVKDVLVEMGTYFQVQDDYLDCFGSPEVIGKIGTDIEDFKCSWLVVKALELADEQQKKLLNENYGRKDPASVAKVKELYHTLNLQGVFEDYENKSHEKIIKSIETHPSKAVQEVLKSFLGKIFKRQK,1.883333,0.2749271162334893,s^(-1),wildtype,SABIO, +train_WT_idx002337,train,kcat,esmc,5,WT,2337,1.1.1.51,Rattus norvegicus,nadh,C=C(C)CCOP(=O)(O)OP(=O)(O)O,MSIDLKSRFLQVYDSLKSDLIHDPAFEFDDDSRNWVERMLDYNVPGGKLNRGLSVVDSYKLLKQEELTEDEVFLACALGWCIEWLQAYFLVLDDIMDESHTRRGQPCWFRLPKVGMIAVNDGVVLRNHIPRILKKHFRGKAYYADLLDLFNEVEFQTASGQMIDLITTLFGQKELSKYSLSTHQRIVKFKTAYYSFYLPVACALLMFGENLDDHVQVKDVLVEMGTYFQVQDDYLDCFGSPEVIGKIGTDIEDFKCSWLVVKALELADEQQKKLLNENYGRKDPASVAKVKELYHTLNLQGVFEDYENKSHEKIIKSIETHPSKAVQEVLKSFLGKIFKRQK,2.2,0.3424226808222063,s^(-1),wildtype,SABIO, +train_WT_idx002339,train,kcat,esmc,5,WT,2339,1.1.1.51,Rattus norvegicus,isatin,CC(C)=CCC/C(C)=C/COP(=O)(O)OP(=O)(O)O,MSIDLKSRFLQVYDSLKSDLIHDPAFEFDDDSRNWVERMLDYNVPGGKLNRGLSVVDSYKLLKQEELTEDEVFLACALGWCIEWLQAYFLVLDDIMDESHTRRGQPCWFRLPKVGMIAVNDGVVLRNHIPRILKKHFRGKAYYADLLDLFNEVEFQTASGQMIDLITTLFGQKELSKYSLSTHQRIVKFKTAYYSFYLPVACALLMFGENLDDHVQVKDVLVEMGTYFQVQDDYLDCFGSPEVIGKIGTDIEDFKCSWLVVKALELADEQQKKLLNENYGRKDPASVAKVKELYHTLNLQGVFEDYENKSHEKIIKSIETHPSKAVQEVLKSFLGKIFKRQK,3.3,0.5185139398778875,s^(-1),wildtype,SABIO, +train_WT_idx002340,train,kcat,esmc,5,WT,2340,1.1.1.51,Rattus norvegicus,4-chlorobenzaldehyde,C=C(C)CCOP(=O)(O)OP(=O)(O)O,MEAKIDELINNDPVWSSQNESLISKPYNHILLKPGKNFRLNLIVQINRVMNLPKDQLAIVSQIVELLHNSSLLIDDIEDNAPLRRGQTTSHLIFGVPSTINTANYMYFRAMQLVSQLTTKEPLYHNLITIFNEELINLHRGQGLDIYWRDFLPEIIPTQEMYLNMVMNKTGGLFRLTLRLMEALSPSSHHGHSLVPFINLLGIIYQIRDDYLNLKDFQMSSEKGFAEDITEGKLSFPIVHALNFTKTKGQTEQHNEILRILLLRTSDKDIKLKLIQILEFDTNSLAYTKNFINQLVNMIKNDNENKYLPDLASHSDTATNLHDELLYIIDHLSEL,0.019,-1.7212463990471711,s^(-1),wildtype,SABIO, +train_WT_idx002341,train,kcat,esmc,5,WT,2341,1.1.1.51,Rattus norvegicus,4-chlorobenzaldehyde,N=C(N)NCCCCN,MERAFIEWYPRGYGVAFKIKKKIYEKLSKYQKIEVYETEGFGRLLALDGTVQLVTLGERSYHEPLVHPAMLAHPKPKRVLVIGGGDGGTVREVLQHDVDEVIMVEIDEDVIMVSKDLIKIDNGLLEAMLNGKHEKAKLTIGDGFEFIKNNRGFDVIIADSTDPVGPAKVLFSEEFYRYVYDALNNPGIYVTQAGSVYLFTDELISAYKEMKKVFDRVYYYSFPVIGYASPWAFLVGVKGDIDFTKIDRERAKKLQLEYYDPLMHETLFQMPKYIRETLQRL,0.1,-1.0,s^(-1),wildtype,SABIO, +train_WT_idx002342,train,kcat,esmc,5,WT,2342,1.1.1.51,Rattus norvegicus,"5beta-androstane-3alpha,17beta-diol",N=C(N)NCCCCN,MDYGMYFFEHVTPYETLVRRMERVIASGKTPFQDYFLFESKGFGKVLILDKDVQSTERDEYIYHETLVHPAMLTHPEPKRVLIVGGGEGATLREVLKHPTVEKAVMVDIDGELVEVAKRHMPEWHQGAFDDPRAVLVIDDARAYLERTEERYDVVIIDLTDPVGEDNPARLLYTVEFYRLVKAHLNPGGVMGMQAGMILLTHHRVHPVVHRTVREAFRYVRSYKNHIPGFFLNFGFLLASDAFDPAAFSEGVIEARIRERNLALRHLTAPYLEAMFVLPKDLLEALEKETMVSTDQNPFYVTPEGEARQAPYKG,0.37,-0.431798275933005,s^(-1),wildtype,SABIO, +train_WT_idx002346,train,kcat,esmc,5,WT,2346,1.1.1.51,Rattus norvegicus,"17alpha,20alpha-dihydroxypregn-4-en-3-one",N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MKIYTKNGDKGQTRIIGKQILYKNDPRVAAYGEVDELNSWVGYTKSLINSHTQVLSNELEEIQQLLFDCGHDLATPADDERHSFKFKQEQPTVWLEEKIDNYTQVVPAVKKFILPGGTQLASALHVARTITRRAERQIVQLMREEQINQDVLIFINRLSDYFFAAARYANYLEQQPDMLYRNSKDVFR,0.021,-1.6777807052660807,s^(-1),wildtype,SABIO, +train_WT_idx002347,train,kcat,esmc,5,WT,2347,1.1.1.51,Rattus norvegicus,20alpha-hydroxy-4-pregnen-3-one,O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)[C@H](O)[C@@H]1O,MKIYTKNGDKGQTRIIGKQILYKNDPRVAAYGEVDELNSWVGYTKSLINSHTQVLSNELEEIQQLLFDCGHDLATPADDERHSFKFKQEQPTVWLEEKIDNYTQVVPAVKKFILPGGTQLASALHVARTITRRAERQIVQLMREEQINQDVLIFINRLSDYFFAAARYANYLEQQPDMLYRNSKDVFR,0.019,-1.7212463990471711,s^(-1),wildtype,SABIO, +train_WT_idx002349,train,kcat,esmc,5,WT,2349,1.1.1.51,Rattus norvegicus,4-androsten-3alpha-ol-17-one,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MKIYTKNGDKGQTRIIGKQILYKNDPRVAAYGEVDELNSWVGYTKSLINSHTQVLSNELEEIQQLLFDCGHDLATPADDERHSFKFKQEQPTVWLEEKIDNYTQVVPAVKKFILPGGTQLASALHVARTITRRAERQIVQLMREEQINQDVLIFINRLSDYFFAAARYANYLEQQPDMLYRNSKDVFR,0.0086,-2.065501548756432,s^(-1),wildtype,SABIO, +train_WT_idx002350,train,kcat,esmc,5,WT,2350,1.1.1.51,Rattus norvegicus,20alpha-hydroxy-5beta-pregnan-3-one,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKIYTKNGDKGQTRIIGKQILYKNDPRVAAYGEVDELNSWVGYTKSLINSHTQVLSNELEEIQQLLFDCGHDLATPADDERHSFKFKQEQPTVWLEEKIDNYTQVVPAVKKFILPGGTQLASALHVARTITRRAERQIVQLMREEQINQDVLIFINRLSDYFFAAARYANYLEQQPDMLYRNSKDVFR,0.00195,-2.709965388637482,s^(-1),wildtype,SABIO, +train_WT_idx002351,train,kcat,esmc,5,WT,2351,1.1.1.51,Homo sapiens,5beta-androstane-17beta-ol-3-one,O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1,MDFYYLPGSAPCRAVQMTAAAVGVELNLKLTNLMAGEHMKPEFLKINPQHCIPTLVDNGFALWESRAICTYLAEKYGKDDKLYPKDPQKRAVVNQRLYFDMGTLYQRFADYYYPQIFAKQPANAENEKKMKDAVDFLNTFLDGHKYVAGDSLTIADLTVLATVSTYDVAGFELAKYPHVAAWYERTRKEAPGAAINEAGIEEFRKYFEK,35.4,1.5490032620257879,s^(-1),wildtype,SABIO, +train_WT_idx002352,train,kcat,esmc,5,WT,2352,1.1.1.6,Escherichia coli,glycolaldehyde,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MAEKPKLHYSNIRGRMESIRWLLAAAGVEFEEKFIKSAEDLDKLRNDGYLMFQQVPMVEIDGMKLVQTRAILNYIASKYNLYGKDIKEKALIDMYIEGIADLGEMILLLPFSQPEEQDAKLALIQEKTKNRYFPAFEKVLKSHGQDYLVGNKLSRADIHLVELLYYVEELDSSLISSFPLLKALKTRISNLPTVKKFLQPGSPRKPPMDEKSLEESRKIFRF,0.02,-1.6989700043360187,s^(-1),wildtype,SABIO, +train_WT_idx002356,train,kcat,esmc,5,WT,2356,1.1.1.62,Rattus norvegicus,"9alpha,11beta-prostaglandin f2",O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1,MADLKQLMDNEVLMAFTSYATIILAKMMFLSSATAFQRLTNKVFANPEDCAGFGKGENAKKFLRTDEKVERVRRAHLNDLENIVPFLGIGLLYSLSGPDLSTALIHFRIFVGARIYHTIAYLTPLPQPNRGLAFFVGYGVTLSMAYRLLRSRLYL,1.47,0.1673173347481761,s^(-1),wildtype,SABIO, +train_WT_idx002357,train,kcat,esmc,5,WT,2357,1.1.1.62,Rattus norvegicus,isatin,O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1,MPPYTVVYFPVRGRCAALRMLLADQGQSWKEEVVTVETWQEGSLKASCLYGQLPKFQDGDLTLYQSNTILRHLGRTLGLYGKDQQEAALVDMVNDGVEDLRCKYISLIYTNYEAGKDDYVKALPGQLKPFETLLSQNQGGKTFIVGDQISFADYNLLDLLLIHEVLAPGCLDAFPLLSAYVGRLSARPKLKAFLASPEYVNLPINGNGKQ,55.5,1.7442929831226763,s^(-1),wildtype,SABIO, +train_WT_idx002358,train,kcat,esmc,5,WT,2358,1.1.1.62,Rattus norvegicus,(1r)-(-)-camphorquinone,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MPPYTVVYFPVRGRCAALRMLLADQGQSWKEEVVTVETWQEGSLKASCLYGQLPKFQDGDLTLYQSNTILRHLGRTLGLYGKDQQEAALVDMVNDGVEDLRCKYISLIYTNYEAGKDDYVKALPGQLKPFETLLSQNQGGKTFIVGDQISFADYNLLDLLLIHEVLAPGCLDAFPLLSAYVGRLSARPKLKAFLASPEYVNLPINGNGKQ,96.0,1.9822712330395684,s^(-1),wildtype,SABIO, +train_WT_idx002359,train,kcat,esmc,5,WT,2359,1.1.1.62,Rattus norvegicus,4-chlorobenzaldehyde,O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1,MAAKPVLYYFNGRGKMESIRWLLAAAGVEFEEVFLETREQYEKLLQSGILMFQQVPMVEIDGMKLVQTRAILNYIAGKYNLYGKDLKERALIDMYVGGTDDLMGFLLSFPFLSAEDKVKQCAFVVEKATSRYFPAYEKVLKDHGQDFLVGNRLSWADIHLLEAILMVEEKKSDALSGFPLLQAFKKRISSIPTIKKFLAPGSKRKPISDDKYVETVRRVLRMYYDVKPH,1.44,0.15836249209524964,s^(-1),wildtype,SABIO, +train_WT_idx002362,train,kcat,esmc,5,WT,2362,1.1.1.62,Rattus norvegicus,"5beta-androstane-3alpha,17beta-diol",O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1,MPMTLGYWNIRGLAHSIRLLLEYTDSSYEEKKYTMGDAPDYDRSQWLNEKFKLGLDFPNLPYLIDGTHKITQSNAILRYIARKHNLCGESEKEQIREDILENQFMDSRMQLAKLCYDPDFEKLKPEYLQALPEMLKLYSQFLGKQPWFLGDKITFVDFIAYDVLERNQVFEPSCLDAFPNLKDFISRFEGLEKISAYMKSSRFLPRPVFTKMAVWGNK,89.3,1.9508514588885464,s^(-1),wildtype,SABIO, +train_WT_idx002363,train,kcat,esmc,5,WT,2363,1.1.1.62,Rattus norvegicus,5beta-androstane-17beta-ol-3-one,O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1,MPMILGYWDIRGLAHAIRLLLEYTDSSYEEKKYTMGDAPDYDRSQWLNEKFKLGLDFPNLPYLIDGAHKITQSNAILCYIARKHNLCGETEEEKIRVDILENQTMDNHMQLGMICYNPEFEKLKPKYLEELPEKLKLYSEFLGKRPWFAGNKITFVDFLVYDVLDLHRIFEPKCLDAFPNLKDFISRFEGLEKISAYMKSSRFLPRPVFSKMAVWGNK,54.2,1.7339992865383869,s^(-1),wildtype,SABIO, +train_WT_idx002364,train,kcat,esmc,5,WT,2364,1.1.1.62,Rattus norvegicus,"5alpha-androstane-3alpha,17beta-diol",N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MSMTLGYWDIRGLAHAIRLLLEYTDSSYEEKKYTMGDAPDYDRSQWLNEKFKLGLDFPNLPYLIDGAHKITQSNAILCYIARKHNLCGETEEEKIRVDILENQAMDVSNQLARVCYSPDFEKLKPEYLEELPTMMQHFSQFLGKRPWFVGDKITFVDFLAYDVLDLHRIFEPNCLDAFPNLKDFISRFEGLEKISAYMKSSRFLPKPLYTRVAVWGNK,1.2,0.07918124604762482,s^(-1),wildtype,SABIO, +train_WT_idx002368,train,kcat,esmc,5,WT,2368,1.1.1.64,Rattus norvegicus,testosterone,O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1,METNFSFDSNLIVIIIITLFATRIIAKRFLSTPKMVSQETVAHVKDLIGQKEVFVAAKTYCPYCKATLSTLFQELNVPKSKALVLELDEMSNGSEIQDALEEISGQKTVPNVYINGKHIGGNSDLETLKKNGKLAEILKPVFQ,0.99,-0.004364805402450088,s^(-1),wildtype,SABIO, +train_WT_idx002372,train,kcat,esmc,5,WT,2372,1.1.1.65,Schizosaccharomyces pombe,pyridoxal,O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1,MPNYKLLYFNMRGRAEIIRYIFAYLDIKYEDHRIEQADWPKIKPTLPFGKIPVLEVEGLTLHQSLAIARYLTKNTDLAGKTELEQCQVDAVVDTLDDFMSLFPWAEENQDLKERTFNDLLTRQAPHLLKDLDTYLGDKEWFIGNYVTWADFYWDICSTTLLVLKPDLLGIYPRLVSLRNKVQAIPAISAWILKRPQTKL,1.5833335,0.19957240062041032,s^(-1),wildtype,SABIO, +train_WT_idx002373,train,kcat,esmc,5,WT,2373,1.1.1.65,Schizosaccharomyces pombe,p-nitrobenzaldehyde,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MPNYKLLYFNMRGRAEIIRYIFAYLDIKYEDHRIEQADWPKIKPTLPFGKIPVLEVEGLTLHQSLAIARYLTKNTDLAGKTELEQCQVDAVVDTLDDFMSLFPWAEENQDLKERTFNDLLTRQAPHLLKDLDTYLGDKEWFIGNYVTWADFYWDICSTTLLVLKPDLLGIYPRLVSLRNKVQAIPAISAWILKRPQTKL,20.83333,1.31875869313729,s^(-1),wildtype,SABIO, +train_WT_idx002374,train,kcat,esmc,5,WT,2374,1.1.1.65,Schizosaccharomyces pombe,2-phthalaldehyde,O=C([O-])CBr,MITLWGRNNSTNVKKVLLTLEELELPYEQILAGREFGINHDADFLAMNPNGLVPLLRDDESDLILWESNAIVRYLAAQYGQKRLWIDSPARRAEAEKWMDWANQTLSNAHRGILMGLVRTPPEERDQAAIDASCKECDALFALLDAELAKVKWFSGDEFGVGDIAIAPFIYNLFNVGLTWTPRPNLQRWYQQLTERPAVRKVVMIPVS,27.0,1.4313637641589874,s^(-1),wildtype,SABIO, +train_WT_idx002377,train,kcat,esmc,5,WT,2377,1.1.1.67,Aspergillus fumigatus,d-mannitol,O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1,MVDFYYLPGSSPCRSVIMTAKAVGVELNKKLLNLQAGEHLKPEFLKINPQHTIPTLVDNGFALWESRAIQVYLVEKYGKTDSLYPKCPKKRAVINQRLYFDMGTLYQSFANYYYPQVFAKAPADPEAFKKIEAAFEFLNTFLEGQDYAAGDSLTVADIALVATVSTFEVAKFEISKYANVNRWYENAKKVTPGWEENWAGCLEFKKYFE,33.5,1.5250448070368452,s^(-1),wildtype,SABIO, +train_WT_idx002378,train,kcat,esmc,5,WT,2378,1.1.1.67,Aspergillus fumigatus,nad+,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MVDFYYLPGSSPCRSVIMTAKAVGVELNKKLLNLQAGEHLKPEFLKINPQHTIPTLVDNGFALWESRAIQVYLVEKYGKTDSLYPKCPKKRAVINQRLYFDMGTLYQSFANYYYPQVFAKAPADPEAFKKIEAAFEFLNTFLEGQDYAAGDSLTVADIALVATVSTFEVAKFEISKYANVNRWYENAKKVTPGWEENWAGCLEFKKYFE,33.5,1.5250448070368452,s^(-1),wildtype,SABIO, +train_WT_idx002379,train,kcat,esmc,5,WT,2379,1.1.1.67,Aspergillus fumigatus,nad+,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MDFYYSPRGSGCRTVIMVAKALGVKLNMKLLNTLEKDQLKPEFVKLNPQHTIPTLVDNGFSIWESRAIAVYLVEKYGKDDTLFPKDPKKQALVNQRLYFDMGTLYDSFAKYYYPLFHTGKPGSDEDFKKIESSFEYLNIFLEGQNYVAGDHLTVADIAILSTVSTFEIFDFDLNKYPNVARWYANAKKVTPGWEENWKGAVELKGVFDARQAAAKQ,4.08,0.6106601630898799,s^(-1),wildtype,SABIO, +train_WT_idx002380,train,kcat,esmc,5,WT,2380,1.1.1.67,Aspergillus fumigatus,nadh,O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1,MDLYNMSGSPSTRAVMMTAKAVGVEFNSIQVNTFVGEQLEPWFVKINPQHTIPTLVDNLFVIWETRAIVVYLVEQYGKDDSLYPKDPQKQALINQRLYFDMGTLYDGIAKYFFPLLRTGKPGTQENLEKLNAAFDLLNNFLDGQDYVAGNQLSVADIVILATVSTTEMVDFDLKKFPNVDRWYKNAQKVTPGWDENLARIQSAKKFLAENLIEKL,0.03,-1.5228787452803376,s^(-1),wildtype,SABIO, +train_WT_idx002381,train,kcat,esmc,5,WT,2381,1.1.1.67,Aspergillus fumigatus,nadh,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MDLYNMSGSPSTRAVMMTAKAVGVEFNSIQVNTFVGEQLEPWFVKINPQHTIPTLVDNLFVIWETRAIVVYLVEQYGKDDSLYPKDPQKQALINQRLYFDMGTLYDGIAKYFFPLLRTGKPGTQENLEKLNAAFDLLNNFLDGQDYVAGNQLSVADIVILATVSTTEMVDFDLKKFPNVDRWYKNAQKVTPGWDENLARIQSAKKFLAENLIEKL,0.03,-1.5228787452803376,s^(-1),wildtype,SABIO, +train_WT_idx002382,train,kcat,esmc,5,WT,2382,1.1.1.67,Aspergillus fumigatus,d-fructose,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MDFYYHPCSAPCRSVIMTAKALGVDLNMKLLKVMDGEQLKPEFVKLNPQHCIPTLVDDGFSIWESRAILIYLVEKYGADDSLYPSDPQKKAVVNQRLYFDMGTLFQSFVEAIYPQIRNNHPADPEAMQKVDSAFGHLDTFLEDQEYVAGDCLTIADIALLASVSTFEVVDFDIAQYPNVARWYENAKEVTPGWEENWDGVQLIKKLVQERNE,4.49,0.6522463410033232,s^(-1),wildtype,SABIO, +train_WT_idx002383,train,kcat,esmc,5,WT,2383,1.1.1.67,Aspergillus fumigatus,d-fructose,O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1,MDLYYRPGSAPCRSVLMTAKALGVEFDKKTIINTRAREQFTPEYLKINPQHTIPTLHDHGFALWESRAIMVYLVEKYGKDDKLFPKDVQKQALINQRLYFDMGTLYKSFSEYYYPQIFLKKPANEENYKKIEVAFEFLNTFLEGQTYSAGGDYSLADIAFLATVSTFDVAGFDFKRYANVARWYENAKKLTPGWEENWAGCQEFRKYFDN,6.5,0.8129133566428556,s^(-1),wildtype,SABIO, +train_WT_idx002384,train,kcat,esmc,5,WT,2384,1.1.1.67,Aspergillus fumigatus,d-fructose,O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1,MSPPVLYYLPPSPPCRSILLLAKMLDIDFELKIVNILEGEQLKPDFVAMNPQHCVPTMNDEGLVLWESRAILSYLVAAYGKSDQLYPTDIRVRALVDQRLQFDLGTLYMRLTDYYFPTMFIGAPLDEGKRAKLAEAVGWLNTILEGRQFSAADHFTIADLTLLVTVSQLEAFEFELRPYKHIRQWLDRCKDHMAPFDYEELNANKANMLADMFKAKMNQSAG,360.0,2.5563025007672873,s^(-1),wildtype,BRENDA, +train_WT_idx002386,train,kcat,esmc,5,WT,2386,1.1.1.72,Trichoderma reesei,dihydroxyacetone,O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1,MGKLTLYGIDGSPPVRSVLLTLRALNLDFDYKIVNLMEKEHLKPEFLKINPLHTVPALDDNGFYLADSHAINSYLVSKYGRNDSLYPKDLKKRAIVDQRLHYDSSVVTSTGRAITFPLFWENKTEIPQARIDALEGVYKSLNLFLENGNYLAGDNLTIADFHVIAGLTGFFVFLPVDATKYPELAAWIKRIKELPYYEEANGSRAAQIIEFIKSKKFTIV,26.6,1.424881636631067,s^(-1),wildtype,SABIO, +train_WT_idx002387,train,kcat,esmc,5,WT,2387,1.1.1.72,Trichoderma reesei,l-glyceraldehyde,O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1,MGKISLYGLDASPPTRACLLTLKALDLPFEFVFVNLFEKENFSEDFSKKNPQHTVPLLQDDDACIWDSHAIMAYLVEKYAPSDELYPKDLLQRAKVDQLMHFESGVIFESALRRLTRPVLFFGEPTLPRNQVDHILQVYDFVETFLDDHDFVAGDQLTIADFSIVSTITSIGVFLELDPAKYPKIAAWLERLKELPYYEEANGKGAAQFVELLRSKNFTIVS,83.7,1.92272545799326,s^(-1),wildtype,SABIO, +train_WT_idx002388,train,kcat,esmc,5,WT,2388,1.1.1.72,Trichoderma reesei,dimethylglyoxal,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MGKISLYGLDASPPTRACLLTLKALDLPFEFVFVNLFEKENFSEDFSKKNPQHTVPLLQDDDACIWDSHAIMAYLVEKYAPSDELYPKDLLQRAKVDQLMHFESGVIFESALRRLTRPVLFFGEPTLPRNQVDHILQVYDFVETFLDDHDFVAGDQLTIADFSIVSTITSIGVFLELDPAKYPKIAAWLERLKELPYYEEANGKGAAQFVELLRSKNFTIVS,83.7,1.92272545799326,s^(-1),wildtype,SABIO, +train_WT_idx002390,train,kcat,esmc,5,WT,2390,1.1.1.72,Trichoderma reesei,d-ribose,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MPKLILYGLEASPPVRAVKLTLAALEVPYEFVEVNTRAKENFSEEFLKKNPQHTVPTLEDDGHYIWDSHAIIAYLVSKYGKTDSLYPKDLLQRAVVDQRLHFESGVIFANALRSITKPLFAGKQTMIPKERYDAIIEVYDFLEKFLAGNDYVAGNQLTIADFSIISTVSSLEVFVKVDTTKYPRIAAWFKRLQKLPYYEEANGNGARTFESFIREYNFTFASN,34.7,1.5403294747908738,s^(-1),wildtype,SABIO, +train_WT_idx002392,train,kcat,esmc,5,WT,2392,1.1.1.8,Oryctolagus cuniculus,nadh,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MANLILYGTESSPPVRAVLLTLRALQLDHEFHTLDMQAGDHLKPDMLRKNPQHTVPMLEDGESCIWDSHAIIGYLVNKYAQSDELYPKDPLKRAVVDQRLHFETGVLFHGIFKQLQRALFKENATEVPKDRLAELKDAYALLEQFLAENPYVAGPQLTIADFSIVATVSTLHLSYCPVDATKYPKLSAWLARISALPFYEEDNLRGARLLADKIRSKLPKQFDKLWQKAFEDIKSGAGKQ,6.06,0.7824726241662862,s^(-1),wildtype,SABIO, +train_WT_idx002393,train,kcat,esmc,5,WT,2393,1.1.1.8,Oryctolagus cuniculus,nadh,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MSAKPILYYAPRSPPCRAVLLTAAALGLELDLRLVNVKAGEHKSAEFLKLNAQHTIPVLDDNGTIVSDSHIICSYLADKYAPEGDDSLYPKDPEKRRLVDARLYYDCGHLFPRIRFIVEPVIYFGAGEVPSDRVAYLQKAYDGLEHCLAEGDYLVGDKLTIADLSCIASVSTAEAFAPIEPDQFPRLVQWVKRIQALPYYQKNNQEGLDMLVGLVKGLLAERQQK,60.2,1.7795964912578246,s^(-1),wildtype,SABIO, +train_WT_idx002395,train,kcat,esmc,5,WT,2395,1.1.1.8,Oryctolagus cuniculus,nad+,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MSQPKPILYYDERSPPVRSCLMLIKLLDIDVELRFVNLFKGEQFQKDFLALNPQHSVPTLVHGDLVLTDSHAILIHLAEKFDEGGSLWPQEHAERMKVLNLLLFECSFLFRRDSDFMSATVRQGFANVDVAHHERKLTEAYIIMERYLENSDFMAGPQLTLADLSIVTTLSTVNLMFPLSQFPRLRRWFTAMQQLDAYEANCSGLEKLRQTMESVGSFQFPSSSAVVTEKVE,59.2,1.7723217067229198,s^(-1),wildtype,SABIO, +train_WT_idx002396,train,kcat,esmc,5,WT,2396,1.1.1.8,Oryctolagus cuniculus,sn-glycerol 3-phosphate,O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1,MSSGKHLAKGSPKPVLPDDGVLRLYSMRFCPYAQRAHLVLNAKNVPYHSVYINLTEKPEWLVEVSPLLKVPALQLVAEKGEPSLIESLIIAEYLDDKYPENPLLPKDPLKRAQDKILLERFSSITSAFINILVQGTGLEDYWTALDIFEEELTKRGTPYFGGNKPGFVDYMIWPWFERLSVIELKLQKEYNFNESRFPKITKWIALLKADSVVQSFYATPEQHNEFWRTRKAGNANYDLLA,0.05,-1.3010299956639813,s^(-1),wildtype,SABIO, +train_WT_idx002397,train,kcat,esmc,5,WT,2397,1.1.1.82,Sorghum bicolor,oxaloacetate,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MSSGKHLAKGSPKPVLPDDGVLRLYSMRFCPYAQRAHLVLNAKNVPYHSVYINLTEKPEWLVEVSPLLKVPALQLVAEKGEPSLIESLIIAEYLDDKYPENPLLPKDPLKRAQDKILLERFSSITSAFINILVQGTGLEDYWTALDIFEEELTKRGTPYFGGNKPGFVDYMIWPWFERLSVIELKLQKEYNFNESRFPKITKWIALLKADSVVQSFYATPEQHNEFWRTRKAGNANYDLLA,0.05,-1.3010299956639813,s^(-1),wildtype,SABIO, +train_WT_idx002398,train,kcat,esmc,5,WT,2398,1.1.1.82,Zea mays,oxaloacetate,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MSAPIRYYYDLMSQPSRALFIIFRLSNMPFEDCVVALRNGEHLTEDFKKEINRFQRVPCIHDNGYKLAESVAILRYLSAKGKIPEHLYPKYFVDQSRVDEFLEWQHMSLRLTCAMYFRTVWLEPLLTGRTPSEAKIETFRMQMERNLDVVEEVWLEGKDFLTGSSLTVADIFAACEIEQTRMADYDVRIKYPKIRAWLKRVRQSCNPYYDVAHEFVYKISGTGPQAKL,0.39,-0.4089353929735008,s^(-1),wildtype,SABIO, +train_WT_idx002399,train,kcat,esmc,5,WT,2399,1.1.1.82,Zea mays,l-malate,O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1,MSVSFLASLLGLSNDEDQLQVAFDEVLKRRVPSRQPTNLRMSAPIRYYYDLMSQPSRALFIIFRLSNMPFEDCVVALRNGEHLTEDFKKEINRFQRVPCIHDNGYKLAESVAILRYLSAKGKIPEHLYPKYFVDQSRVDEFLEWQHMSLRLTCAMYFRTVWLEPLLTGRTPSEAKIETFRMQMERNLDVVEEVWLEGKDFLTGSSLTVADIFAACEIEQTRMADYDVRIKYPKIRAWLKRVRQSCNPYYDVAHEFVYKISGTGPQAKL,0.41,-0.38721614328026455,s^(-1),wildtype,SABIO, +train_WT_idx002400,train,kcat,esmc,5,WT,2400,1.1.1.82,Zea mays,l-malate,N[C@@H](CCC(O)=N[C@@H](CS)C(O)=NCC(=O)O)C(=O)O,MSVSFLASLLGLSNDEDQLQVAFDEVLKRRVPSRQPTNLRMSAPIRYYYDLMSQPSRALFIIFRLSNMPFEDCVVALRNGEHLTEDFKKEINRFQRVPCIHDNGYKLAESVAILRYLSAKGKIPEHLYPKYFVDQSRVDEFLEWQHMSLRLTCAMYFRTVWLEPLLTGRTPSEAKIETFRMQMERNLDVVEEVWLEGKDFLTGSSLTVADIFAACEIEQTRMADYDVRIKYPKIRAWLKRVRQSCNPYYDVAHEFVYKISGTGPQAKL,0.41,-0.38721614328026455,s^(-1),wildtype,SABIO, +train_WT_idx002401,train,kcat,esmc,5,WT,2401,1.1.1.82,Spinacia oleracea,l-malate,O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1,MSCESSMVLGYWDIRGLAHAIRLLLEFTDTSYEEKRYTCGEAPDYDRSQWLDVKFKLDLDFPNLPYLLDGKNKITQSNAILRYIARKHNMCGETEEEKIRVDIIENQVMDFRTQLIRLCYSSDHEKLKPQYLEELPGQLKQFSMFLGKFSWFAGEKLTFVDFLTYDILDQNRIFDPKCLDEFPNLKAFMCRFEALEKIAAYLQSDQFCKMPINNKMAQWGNKPVC,5.0,0.6989700043360189,s^(-1),wildtype,SABIO, +train_WT_idx002402,train,kcat,esmc,5,WT,2402,1.1.1.85,Thermus thermophilus,k+,O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1,MSCSKSMVLGYWDIRGLAHAIRMLLEFTDTSYEEKQYTCGEAPDYDRSQWLDVKFKLDLDFPNLPYLMDGKNKITQSNAILRYIARKHNMCGDTEEEKIRVDIMENQIMDFRMQLVRLCYNSNHESLKPQYLEQLPAQLKQFSLFLGKFTWFAGEKLTFVDFLTYDVLDQNRMFEPKCLDEFPNLKAFMCRFEALEKIAAFLQSDRCFKMPINNKMAKWGNKSIC,7.2,0.8573324964312685,s^(-1),wildtype,SABIO, +train_WT_idx002403,train,kcat,esmc,5,WT,2403,1.1.1.85,Thermus thermophilus,mn2+,O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1,MVLKVYGPHFASPKRALVTLIEKGVAFETIPVDLMKGEHKQPAYLALQPFGTVPAVVDGDYKIFESRAVMRYVAEKYRSQGPDLLGKTVEDRGQVEQWLDVEATTYHPPLLNLTLHIMFASVMGFPSDEKLIKESEEKLAGVLDVYEAHLSKSKYLAGDFVSLADLAHLPFTDYLVGPIGKAYMIKDRKHVSAWWDDISSRPAWKETVAKYSFPA,0.675,-0.17069622716897506,s^(-1),wildtype,SABIO, +train_WT_idx002404,train,kcat,esmc,5,WT,2404,1.1.1.85,Escherichia coli,3-ethylmalate,C=C(OP(=O)(O)O)C(=O)O,MKLKTNIRHLHGSIRVPGDKSISHRSIIFGSLAEGETKVYDILRGEDVLSTMQVFRDLGVEIEDKDGVITIQGVGMAGLKAPQNALNMGNSGTSIRLISGVLAGADFEVEMFGDDSLSKRPMDRVTLPLKKMGVSISGQTERDLPPLRLKGTKNLRPIHYELPIASAQVKSALMFAALQAKGESVIIEKEYTRNHTEDMLKQFGGHLSVDGKKITVQGPQKLTGQKVVVPGDISSAAFWLVAGLIAPNSRLVLQNVGINETRTGIIDVIRAMGGKLEITEIDPVAKSATLIVESSDLKGTEIGGALIPRLIDELPIIALLATQAQGVTVIKDAEELKVKETDRIQVVADALNSMGADITPTADGMIIKGKSALHGARVNTFGDHRIGMMTAIAALLVADGEVELDRAEAINTSYPSFFDDLESLIHG,12.8,1.1072099696478683,s^(-1),wildtype,SABIO, +train_WT_idx002405,train,kcat,esmc,5,WT,2405,1.1.1.86,Escherichia coli,3-hydroxypyruvate,[K+],MKLKTNIRHLHGSIRVPGDKSISHRSIIFGSLAEGETKVYDILRGEDVLSTMQVFRDLGVEIEDKDGVITIQGVGMAGLKAPQNALNMGNSGTSIRLISGVLAGADFEVEMFGDDSLSKRPMDRVTLPLKKMGVSISGQTERDLPPLRLKGTKNLRPIHYELPIASAQVKSALMFAALQAKGESVIIEKEYTRNHTEDMLKQFGGHLSVDGKKITVQGPQKLTGQKVVVPGDISSAAFWLVAGLIAPNSRLVLQNVGINETRTGIIDVIRAMGGKLEITEIDPVAKSATLIVESSDLKGTEIGGALIPRLIDELPIIALLATQAQGVTVIKDAEELKVKETDRIQVVADALNSMGADITPTADGMIIKGKSALHGARVNTFGDHRIGMMTAIAALLVADGEVELDRAEAINTSYPSFFDDLESLIHG,12.8,1.1072099696478683,s^(-1),wildtype,SABIO, +train_WT_idx002406,train,kcat,esmc,5,WT,2406,1.1.1.86,Escherichia coli,mg2+,[NH4+],MKLKTNIRHLHGSIRVPGDKSISHRSIIFGSLAEGETKVYDILRGEDVLSTMQVFRDLGVEIEDKDGVITIQGVGMAGLKAPQNALNMGNSGTSIRLISGVLAGADFEVEMFGDDSLSKRPMDRVTLPLKKMGVSISGQTERDLPPLRLKGTKNLRPIHYELPIASAQVKSALMFAALQAKGESVIIEKEYTRNHTEDMLKQFGGHLSVDGKKITVQGPQKLTGQKVVVPGDISSAAFWLVAGLIAPNSRLVLQNVGINETRTGIIDVIRAMGGKLEITEIDPVAKSATLIVESSDLKGTEIGGALIPRLIDELPIIALLATQAQGVTVIKDAEELKVKETDRIQVVADALNSMGADITPTADGMIIKGKSALHGARVNTFGDHRIGMMTAIAALLVADGEVELDRAEAINTSYPSFFDDLESLIHG,2.8,0.4471580313422192,s^(-1),wildtype,SABIO, +train_WT_idx002407,train,kcat,esmc,5,WT,2407,1.1.1.86,Escherichia coli,mg2+,O=C(O)C1=C[C@@H](OP(=O)(O)O)[C@@H](O)[C@H](O)C1,MKLKTNIRHLHGSIRVPGDKSISHRSIIFGSLAEGETKVYDILRGEDVLSTMQVFRDLGVEIEDKDGVITIQGVGMAGLKAPQNALNMGNSGTSIRLISGVLAGADFEVEMFGDDSLSKRPMDRVTLPLKKMGVSISGQTERDLPPLRLKGTKNLRPIHYELPIASAQVKSALMFAALQAKGESVIIEKEYTRNHTEDMLKQFGGHLSVDGKKITVQGPQKLTGQKVVVPGDISSAAFWLVAGLIAPNSRLVLQNVGINETRTGIIDVIRAMGGKLEITEIDPVAKSATLIVESSDLKGTEIGGALIPRLIDELPIIALLATQAQGVTVIKDAEELKVKETDRIQVVADALNSMGADITPTADGMIIKGKSALHGARVNTFGDHRIGMMTAIAALLVADGEVELDRAEAINTSYPSFFDDLESLIHG,6.5,0.8129133566428556,s^(-1),wildtype,SABIO, +train_WT_idx002409,train,kcat,esmc,5,WT,2409,1.1.1.86,Escherichia coli,mg2+,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,MDYASVAMAAAPTTTTTTNVSLRRQRHRKEKLLVLMGATGTGKSRLSIDLAAHFPLEVINSDKMQVYKGLDITTNKISVPDRGGVPHHLLGEVDPARGELTPADFRSLAGKAVSEITGRRKLPVLVGGSNSFIHALLVDRFDSSGPGVFEEGSHSVVSSELRYDCCFLWVDVSVKVLTDYLAKRVDDMLELGMFDELAEFYSPEDEDHDEDSATRTGLRKAIGVPEFDRYFEKFRPGDVEGEDPGRDRVRRGAFEEAVRAIKENTCHLAKRQIGKILRLKGAGWDLRRLDATESFRAAMTSDSGEKCTEIWEKQVLEPSVKIVSRFLDE,0.0082816665,-2.081882262378189,s^(-1),wildtype,SABIO, +train_WT_idx002410,train,kcat,esmc,5,WT,2410,1.1.1.86,Escherichia coli,mg2+,CC(C)=CCOP(=O)(O)OP(=O)(O)O,MDYASVAMAAAPTTTTTTNVSLRRQRHRKEKLLVLMGATGTGKSRLSIDLAAHFPLEVINSDKMQVYKGLDITTNKISVPDRGGVPHHLLGEVDPARGELTPADFRSLAGKAVSEITGRRKLPVLVGGSNSFIHALLVDRFDSSGPGVFEEGSHSVVSSELRYDCCFLWVDVSVKVLTDYLAKRVDDMLELGMFDELAEFYSPEDEDHDEDSATRTGLRKAIGVPEFDRYFEKFRPGDVEGEDPGRDRVRRGAFEEAVRAIKENTCHLAKRQIGKILRLKGAGWDLRRLDATESFRAAMTSDSGEKCTEIWEKQVLEPSVKIVSRFLDE,0.025416665,-1.5948814351791667,s^(-1),wildtype,SABIO, +train_WT_idx002411,train,kcat,esmc,5,WT,2411,1.1.1.86,Escherichia coli,mg2+,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MDYASVAMAAAPTTTTTTNVSLRRQRHRKEKLLVLMGATGTGKSRLSIDLAAHFPLEVINSDKMQVYKGLDITTNKISVPDRGGVPHHLLGEVDPARGELTPADFRSLAGKAVSEITGRRKLPVLVGGSNSFIHALLVDRFDSSGPGVFEEGSHSVVSSELRYDCCFLWVDVSVKVLTDYLAKRVDDMLELGMFDELAEFYSPEDEDHDEDSATRTGLRKAIGVPEFDRYFEKFRPGDVEGEDPGRDRVRRGAFEEAVRAIKENTCHLAKRQIGKILRLKGAGWDLRRLDATESFRAAMTSDSGEKCTEIWEKQVLEPSVKIVSRFLDE,0.024583335,-1.609359200625769,s^(-1),wildtype,SABIO, +train_WT_idx002412,train,kcat,esmc,5,WT,2412,1.1.1.86,Escherichia coli,mg2+,CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O,MEAKIDELINNDPVWSSQNESLISKPYNHILLKPGKNFRLNLIVQINRVMNLPKDQLAIVSQIVELLHNSSLLIDDIEDNAPLRRGQTTSHLIFGVPSTINTANYMYFRAMQLVSQLTTKEPLYHNLITIFNEELINLHRGQGLDIYWRDFLPEIIPTQEMYLNMVMNKTGGLFRLTLRLMEALSPSSHHGHSLVPFINLLGIIYQIRDDYLNLKDFQMSSEKGFAEDITEGKLSFPIVHALNFTKTKGQTEQHNEILRILLLRTSDKDIKLKLIQILEFDTNSLAYTKNFINQLVNMIKNDNENKYLPDLASHSDTATNLHDELLYIIDHLSEL,0.025,-1.6020599913279623,s^(-1),wildtype,SABIO, +train_WT_idx002413,train,kcat,esmc,5,WT,2413,1.1.1.86,Escherichia coli,mg2+,CC(C)=CCC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O,MMLSATQPLSEKLPAHGCRHVAIIMDGNGRWAKKQGKIRAFGHKAGAKSVRRAVSFAANNGIEALTLYAFSSENWNRPAQEVSALMELFVWALDSEVKSLHRHNVRLRIIGDTSRFNSRLQERIRKSEALTAGNTGLTLNIAANYGGRWDIVQGVRQLAEKVQQGNLQPDQIDEEMLNQHVCMHELAPVDLVIRTGGEHRISNFLLWQIAYAELYFTDVLWPDFDEQDFEGALNAFANRERRFGGTEPGDETA,2.5,0.3979400086720376,s^(-1),wildtype,SABIO, +train_WT_idx002414,train,kcat,esmc,5,WT,2414,1.1.1.86,Escherichia coli,mg2+,C=C(C)CCOP(=O)(O)OP(=O)(O)O,MMLSATQPLSEKLPAHGCRHVAIIMDGNGRWAKKQGKIRAFGHKAGAKSVRRAVSFAANNGIEALTLYAFSSENWNRPAQEVSALMELFVWALDSEVKSLHRHNVRLRIIGDTSRFNSRLQERIRKSEALTAGNTGLTLNIAANYGGRWDIVQGVRQLAEKVQQGNLQPDQIDEEMLNQHVCMHELAPVDLVIRTGGEHRISNFLLWQIAYAELYFTDVLWPDFDEQDFEGALNAFANRERRFGGTEPGDETA,2.5,0.3979400086720376,s^(-1),wildtype,SABIO, +train_WT_idx002415,train,kcat,esmc,5,WT,2415,1.1.1.86,Escherichia coli,mg2+,CC(C)=CCOP(=O)(O)OP(=O)(O)O,MKAANASSAEAYRVLSRAFRFDNEDQKLWWHSTAPMFAKMLETANYTTPCQYQYLITYKECVIPSLGCYPTNSAPRWLSILTRYGTPFELSLNCSNSIVRYTFEPINQHTGTDKDPFNTHAIWESLQHLLPLEKSIDLEWFRHFKHDLTLNSEESAFLAHNDRLVGGTIRTQNKLALDLKDGRFALKTYIYPALKAVVTGKTIHELVFGSVRRLAVREPRILPPLNMLEEYIRSRGSKSTASPRLVSCDLTSPAKSRIKIYLLEQMVSLEAMEDLWTLGGRRRDASTLEGLSLVRELWDLIQLSPGLKSYPAPYLPLGVIPDERLPLMANFTLHQNDPVPEPQVYFTTFGMNDMAVADALTTFFERRGWSEMARTYETTLKSYYPHADHDKLNYLHAYISFSYRDRTPYLSVYLQSFETGDWAVANLSESKVKCQDAACQPTSLPPDLSKTGVYYSGLH,0.6435,-0.19145144875959452,s^(-1),wildtype,SABIO, +train_WT_idx002416,train,kcat,esmc,5,WT,2416,1.1.1.86,Escherichia coli,mg2+,CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O,MMTVLEDMLRKTRNGKVHMTLIDPGAKPPQECARIAEEAEMAGTDFIMVGGSTDIDSRAMDEAISAIKAKTDLKVIIFPGSSLMISPKADAIFFMSLLNSGSLEYVVGHQVKAAIPLSAMKIEKIPMAYLVFDPGMTVGRVGKAHLIPRDDEKTALSYALAAQYFGFRLVYFEAGSGSPYHVGENVVRRVKQELDIPVIVGGGIRTPEAAKALAQAGADMIVTGTIAERSVNVYEALHPIVESIKEVGISKIQ,6.1,0.785329835010767,s^(-1),wildtype,SABIO, +train_WT_idx002417,train,kcat,esmc,5,WT,2417,1.1.1.86,Escherichia coli,mg2+,CC(C)=CCC/C(C)=C/CC/C(C)=C/CC/C(C)=C/COP(=O)(O)OP(=O)(O)O,MKVEDYFHDILGERKIHLTLIDPEEQTPEEAVEIAEAAIRGGTDGIMLGGSTTDSSELDATAGALRENIDVPIILFPGNTTGVSRHADAIFFMSLLNSNNPYWIIGAQALGAPAVKKMGIEALPMGYLVVEPGGTVGWVGDTKPVPRNKPDIAAAYAMAAEFLGMRLFYLEAGSGAPQHVPEEMISLVKRCTDQILIVGGGIRTGADAARVAGAGADIIVTGTVVENSSNVEDKIREIVEGMGSL,0.34,-0.46852108295774486,s^(-1),wildtype,SABIO, +train_WT_idx002420,train,kcat,esmc,5,WT,2420,1.1.1.86,Escherichia coli,pyruvate,NCCCCNCCCN,MEESMKQASVMENLRSVVFKESESLEGTCAKIRGYDFNNGIDYSQILKSMVSTGFQASNLGDAIETVNQMLDWRLSHEQVTEDCSQEEKNPTYRESIKCKIFLGFTSNLISSGVRDIIRYLVQHHMVDVIVTTTGGIEEDLIKCLADTFKGEFSLPGAELRSKGLNRIGNLLVPNDNYCKFEDWIIPIFDQMLEEQKAKNVLWTPSKLIMRLGKEINNESSYLYWAYKNDIPVFCPGLTDGSLGDMLYFHTFRNPGLIVDVVQDIRAINSEAVHANPRKTGMIILGGGLPKHHICNANMMRNGADYAVFINTAQEFDGSDSGARPDEAVSWGKIRGSAKSVKVHCDATIAFPLLVAETFAAKREQSAEPSS,0.032,-1.494850021680094,s^(-1),wildtype,SABIO, +train_WT_idx002421,train,kcat,esmc,5,WT,2421,1.1.1.86,Escherichia coli,nadh,S,MALADISGYLDVLDSVRGFSYLENAREVLRSGEARCLGNPRSEPEYVKALYVIGASRIPVGDGCSHTLEELGVFDISVPGEMVFPSPLDFFERGKPTPLVRSRLQLPNGVRVWLKLEWYNPFSLSVKDRPAVEIISRLSRRVEKGSLVADATSSNFGVALSAVARLYGYRARVYLPGAAEEFGKLLPRLLGAQVIVDPEAPSTVHLLPRVMKDSKNEGFVHVNQFYNDANFEAHMRGTAREIFVQSRRGGLALRGVAGSLGTSGHMSAAAFYLQSVDPSIRAVLVQPAQGDSIPGIRRVETGMLWINMLDISYTLAEVTLEEAMEAVVEVARSDGLVIGPSGGAAVKALAKKAAEGDLEPGDYVVVVPDTGFKYLSLVQNALEGAGDSV,1890.0,3.2764618041732443,s^(-1),wildtype,SABIO, +train_WT_idx002423,train,kcat,esmc,5,WT,2423,1.1.1.86,Escherichia coli,2-acetolactate,CC(=O)OC[C@H](N)C(=O)O,MSKIFEDNSLTIGHTPLVRLNRIGNGRILAKVESRNPSFSVKCRIGANMIWDAEKRGVLKPGVELVEPTSGNTGIALAYVAAARGYKLTLTMPETMSIERRKLLKALGANLVLTEGAKGMKGAIQKAEEIVASNPEKYLLLQQFSNPANPEIHEKTTGPEIWEDTDGQVDVFIAGVGTGGTLTGVSRYIKGTKGKTDLISVAVEPTDSPVIAQALAGEEIKPGPHKIQGIGAGFIPANLDLKLVDKVIGITNEEAISTARRLMEEEGILAGISSGAAVAAALKLQEDESFTNKNIVVILPSSGERYLSTALFADLFTEKELQQ,810.0,2.90848501887865,s^(-1),wildtype,SABIO, +train_WT_idx002424,train,kcat,esmc,5,WT,2424,1.1.1.86,Escherichia coli,2-acetolactate,N[C@@H](CCl)C(=O)O,MSKIYEDNSLTIGHTPLVRLNRIGNGRILAKVESRNPSFSVKCRIGANMIWDAEKRGVLKPGVELVEPTSGNTGIALAYVAAARGYKLTLTMPETMSIERRKLLKALGANLVLTEGAKGMKGAIQKAEEIVASDPQKYLLLQQFSNPANPEIHEKTTGPEIWEDTDGQVDVFISGVGTGGTLTGVTRYIKGTKGKTDLITVAVEPTDSPVIAQALAGEEIKPGPHKIQGIGAGFIPGNLDLKLIDKVVGITNEEAISTARRLMEEEGILAGISSGAAVAAALKLQEDESFTNKNIVVILPSSGERYLSTALFADLFTEKELQQ,2.0,0.3010299956639812,s^(-1),wildtype,SABIO, +train_WT_idx002425,train,kcat,esmc,5,WT,2425,1.1.1.86,Escherichia coli,(s)-2-acetolactate,N#C[S-],MSKIYEDNSLTIGHTPLVRLNRIGNGRILAKVESRNPSFSVKCRIGANMIWDAEKRGVLKPGVELVEPTSGNTGIALAYVAAARGYKLTLTMPETMSIERRKLLKALGANLVLTEGAKGMKGAIQKAEEIVASDPQKYLLLQQFSNPANPEIHEKTTGPEIWEDTDGQVDVFISGVGTGGTLTGVTRYIKGTKGKTDLITVAVEPTDSPVIAQALAGEEIKPGPHKIQGIGAGFIPGNLDLKLIDKVVGITNEEAISTARRLMEEEGILAGISSGAAVAAALKLQEDESFTNKNIVVILPSSGERYLSTALFADLFTEKELQQ,130.0,2.113943352306837,s^(-1),wildtype,SABIO, +train_WT_idx002426,train,kcat,esmc,5,WT,2426,1.1.1.86,Escherichia coli,nadp+,CC(=O)[O-],MSKIYEDNSLTIGHTPLVRLNRIGNGRILAKVESRNPSFSVKCRIGANMIWDAEKRGVLKPGVELVEPTSGNTGIALAYVAAARGYKLTLTMPETMSIERRKLLKALGANLVLTEGAKGMKGAIQKAEEIVASDPQKYLLLQQFSNPANPEIHEKTTGPEIWEDTDGQVDVFISGVGTGGTLTGVTRYIKGTKGKTDLITVAVEPTDSPVIAQALAGEEIKPGPHKIQGIGAGFIPGNLDLKLIDKVVGITNEEAISTARRLMEEEGILAGISSGAAVAAALKLQEDESFTNKNIVVILPSSGERYLSTALFADLFTEKELQQ,0.56,-0.25181197299379954,s^(-1),wildtype,SABIO, +train_WT_idx002427,train,kcat,esmc,5,WT,2427,1.1.1.86,Escherichia coli,3-hydroxy-3-methyl-2-oxobutanoate,O=C(O)c1cc(S)ccc1[N+](=O)[O-],MSKIYEDNSLTIGHTPLVRLNRIGNGRILAKVESRNPSFSVKCRIGANMIWDAEKRGVLKPGVELVEPTSGNTGIALAYVAAARGYKLTLTMPETMSIERRKLLKALGANLVLTEGAKGMKGAIQKAEEIVASDPQKYLLLQQFSNPANPEIHEKTTGPEIWEDTDGQVDVFISGVGTGGTLTGVTRYIKGTKGKTDLITVAVEPTDSPVIAQALAGEEIKPGPHKIQGIGAGFIPGNLDLKLIDKVVGITNEEAISTARRLMEEEGILAGISSGAAVAAALKLQEDESFTNKNIVVILPSSGERYLSTALFADLFTEKELQQ,0.56,-0.25181197299379954,s^(-1),wildtype,SABIO, +train_WT_idx002428,train,kcat,esmc,5,WT,2428,1.1.1.86,Escherichia coli,mn2+,N[C@@H](CS)C(=O)O,MSKIYEDNSLTIGHTPLVRLNRIGNGRILAKVESRNPSFSVKCRIGANMIWDAEKRGVLKPGVELVEPTSGNTGIALAYVAAARGYKLTLTMPETMSIERRKLLKALGANLVLTEGAKGMKGAIQKAEEIVASDPQKYLLLQQFSNPANPEIHEKTTGPEIWEDTDGQVDVFISGVGTGGTLTGVTRYIKGTKGKTDLITVAVEPTDSPVIAQALAGEEIKPGPHKIQGIGAGFIPGNLDLKLIDKVVGITNEEAISTARRLMEEEGILAGISSGAAVAAALKLQEDESFTNKNIVVILPSSGERYLSTALFADLFTEKELQQ,130.0,2.113943352306837,s^(-1),wildtype,SABIO, +train_WT_idx002430,train,kcat,esmc,5,WT,2430,1.1.1.87,Thermus thermophilus,isocitrate,CC(=O)OC[C@H](N)C(=O)O,MNTLEQTIGNTPLVKLQRLGPDNGSEIWVKLEGNNPAGSVKDRAALSMIVEAEKRGEIKPGDVLIEATSGNTGIALAMIAALKGYRMKLLMPDNMSQERRAAMRAYGAELILVTKEQGMEGARDLALAMSERGEGKLLDQFNNPDNPYAHYTTTGPEIWRQTSGRITHFVSSMGTTGTITGVSRFLREQEKPVTIVGLQPEEGSSIPGIRRWPAEYMPGIFNASLVDEVLDIHQNDAENTMRELAVREGIFCGVSSGGAVAGALRVARATPGAIVVAIICDRGDRYLSTGVFGEEHFSQGAGI,115.0,2.060697840353612,s^(-1),wildtype,SABIO, +train_WT_idx002431,train,kcat,esmc,5,WT,2431,1.1.1.9,Candida sp. (strain HA167),d-fructose,N#C[S-],MNTLEQTIGNTPLVKLQRLGPDNGSEIWVKLEGNNPAGSVKDRAALSMIVEAEKRGEIKPGDVLIEATSGNTGIALAMIAALKGYRMKLLMPDNMSQERRAAMRAYGAELILVTKEQGMEGARDLALAMSERGEGKLLDQFNNPDNPYAHYTTTGPEIWRQTSGRITHFVSSMGTTGTITGVSRFLREQEKPVTIVGLQPEEGSSIPGIRRWPAEYMPGIFNASLVDEVLDIHQNDAENTMRELAVREGIFCGVSSGGAVAGALRVARATPGAIVVAIICDRGDRYLSTGVFGEEHFSQGAGI,7.0,0.8450980400142568,s^(-1),wildtype,SABIO, +train_WT_idx002432,train,kcat,esmc,5,WT,2432,1.1.1.9,Candida sp. (strain HA167),nadh,O=C(O)c1cc(S)ccc1[N+](=O)[O-],MNTLEQTIGNTPLVKLQRLGPDNGSEIWVKLEGNNPAGSVKDRAALSMIVEAEKRGEIKPGDVLIEATSGNTGIALAMIAALKGYRMKLLMPDNMSQERRAAMRAYGAELILVTKEQGMEGARDLALAMSERGEGKLLDQFNNPDNPYAHYTTTGPEIWRQTSGRITHFVSSMGTTGTITGVSRFLREQEKPVTIVGLQPEEGSSIPGIRRWPAEYMPGIFNASLVDEVLDIHQNDAENTMRELAVREGIFCGVSSGGAVAGALRVARATPGAIVVAIICDRGDRYLSTGVFGEEHFSQGAGI,8.0,0.9030899869919435,s^(-1),wildtype,SABIO, +train_WT_idx002433,train,kcat,esmc,5,WT,2433,1.1.1.93,Sus scrofa,nad+,Cl,MNTLEQTIGNTPLVKLQRLGPDNGSEIWVKLEGNNPAGSVKDRAALSMIVEAEKRGEIKPGDVLIEATSGNTGIALAMIAALKGYRMKLLMPDNMSQERRAAMRAYGAELILVTKEQGMEGARDLALAMSERGEGKLLDQFNNPDNPYAHYTTTGPEIWRQTSGRITHFVSSMGTTGTITGVSRFLREQEKPVTIVGLQPEEGSSIPGIRRWPAEYMPGIFNASLVDEVLDIHQNDAENTMRELAVREGIFCGVSSGGAVAGALRVARATPGAIVVAIICDRGDRYLSTGVFGEEHFSQGAGI,7.0,0.8450980400142568,s^(-1),wildtype,SABIO, +train_WT_idx002434,train,kcat,esmc,5,WT,2434,1.1.1.95,Escherichia coli,3-phosphohydroxypyruvate,CC(=O)[O-],MNTLEQTIGNTPLVKLQRLGPDNGSEIWVKLEGNNPAGSVKDRAALSMIVEAEKRGEIKPGDVLIEATSGNTGIALAMIAALKGYRMKLLMPDNMSQERRAAMRAYGAELILVTKEQGMEGARDLALAMSERGEGKLLDQFNNPDNPYAHYTTTGPEIWRQTSGRITHFVSSMGTTGTITGVSRFLREQEKPVTIVGLQPEEGSSIPGIRRWPAEYMPGIFNASLVDEVLDIHQNDAENTMRELAVREGIFCGVSSGGAVAGALRVARATPGAIVVAIICDRGDRYLSTGVFGEEHFSQGAGI,8.0,0.9030899869919435,s^(-1),wildtype,SABIO, +train_WT_idx002435,train,kcat,esmc,5,WT,2435,1.1.1.95,Arabidopsis thaliana,3-phospho-d-glycerate,Cl,MSKIYEDNSLTIGHTPLVRLNRIGNGRILAKVESRNPSFSVKCRIGANMIWDAEKRGVLKPGVELVEPTSGNTGIALAYVAAARGYKLTLTMPETMSIERRKLLKALGANLVLTEGAKGMKGAIQKAEEIVASDPQKYLLLQQFSNPANPEIHEKTTGPEIWEDTDGQVDVFISGVGTGGTLTGVTRYIKGTKGKTDLITVAVEPTDSPVIAQALAGEEIKPGPHKIQGIGAGFIPGNLDLKLIDKVVGITNEEAISTARRLMEEEGILAGISSGAAVAAALKLQEDESFTNKNIVVILPSSGERYLSTALFADLFTEKELQQ,2.0,0.3010299956639812,s^(-1),wildtype,SABIO, +train_WT_idx002439,train,kcat,esmc,5,WT,2439,1.1.1.95,Arabidopsis thaliana,nad+,[S-2],MSTLEQTIGNTPLVKLQRMGPDNGSEVWLKLEGNNPAGSVKDRAALSMIVEAEKRGEIKPGDVLIEATSGNTGIALAMIAALKGYRMKLLMPDNMSQERRAAMRAYGAELILVTKEQGMEGARDLALEMANRGEGKLLDQFNNPDNPYAHYTTTGPEIWQQTGGRITHFVSSMGTTGTITGVSRFMREQSKPVTIVGLQPEEGSSIPGIRRWPTEYLPGIFNASLVDEVLDIHQRDAENTMRELAVREGIFCGVSSGGAVAGALRVAKANPDAVVVAIICDRGDRYLSTGVFGEEHFSQGAGI,88.0,1.9444826721501687,s^(-1),wildtype,BRENDA, +train_WT_idx002440,train,kcat,esmc,5,WT,2440,1.1.1.95,Arabidopsis thaliana,nad+,[S-2],MATCIDTCRTGNTQDDDSRFCCIKNFFRPGFSVNRKIHHTQIEDDDDVWIKMLEEAKSDVKQEPILSNYYYASITSHRSLESALAHILSVKLSNLNLPSNTLFELFISVLEESPEIIESTKQDLIAVKERDPACISYVHCFLGFKGFLACQAHRIAHTLWKQNRKIVALLIQNRVSESFAVDIHPGAKIGKGILLDHATGVVIGETAVVGDNVSILHGVTLGGTGKQSGDRHPKIGDGVLIGAGSCILGNITIGEGAKIGSGSVVVKDVPARTTAVGNPARLIGGKENPRKHDKIPCLTMDQTSYLTEWSDYVI,88.0,1.9444826721501687,s^(-1),wildtype,BRENDA, +train_WT_idx002441,train,kcat,esmc,5,WT,2441,1.1.1.95,Arabidopsis thaliana,3-phospho-d-glycerate,CC(=O)OC[C@H](N)C(=O)O,MSRELMVETGGELIGNTPLLKLNKIGKDLGASIAVKVEYMNPACSVKDRIAFNMIDTAEKAGLITPGKTVLIEPTSGNMGIALAYCGKLRGYKVILTMPASMSIERRCLLKAYGAEVILTDPATAVKGAVQRAEELRDVIPNAYILNQFGNPANPEAHYKTTGPEIWRQTQGKVDIVCFGVGSGGTCTGVGRFLKEKNPSVQVFPVEPFESSVINGLPHSPHKIQGMGTGMIPDILDLTLFSEALRVHSDDAIAMAKKLADEESILGGISSGANVCAAVQLAKRPENKGKLIVTTVNSFGERYLSTALYAELRDNAANMKQLNLDDSIKIAKEYLGI,13.0,1.1139433523068367,s^(-1),wildtype,SABIO, +train_WT_idx002443,train,kcat,esmc,5,WT,2443,1.1.1.95,Arabidopsis thaliana,3-phospho-d-glycerate,CC(=O)OC[C@H](N)C(=O)O,MADRNSIGENAAALIGNTPMVYINKLTKGLPGTVAVKIEYMNPAGSVKDRIGAAMLAAAEKDGTVIPGVTTLIEPTSGNTGIALAFVAAAKGYRCIVTMPASMSGERRTLLKAYGSEVVLTDPAKGMKGAIDMANQLKENIPGSIILAQFDNPNNPLVHYQTTGPEIWRQTKGTVDAVVFGVGTGGTITGVGRYLQEQNPGVRVFAVEPEESAILSGRPAGPHKIQGIGAGFAPAVLDTKIYEDVIRIHSDEAIVMAQRLSYEEGLLGGISSGANVAAALQLAARPEMAGKLIVTCLPSCGERYMTSPLYTDIRESAMALAVESLEANLKKLCLHNYDIME,2.5,0.3979400086720376,s^(-1),wildtype,BRENDA, +train_WT_idx002444,train,kcat,esmc,5,WT,2444,1.1.1.95,Arabidopsis thaliana,3-phospho-d-glycerate,N[C@@H](CSS(=O)(=O)O)C(=O)O,MSRELMVETGGELIGNTPLLKLNKIGKDLGASIAVKVEYMNPACSVKDRIAFNMIDTAEKAGLITPGKTVLIEPTSGNMGIALAYCGKLRGYKVILTMPASMSIERRCLLKAYGAEVILTDPATAVKGAVQRAEELRDVIPNAYILNQFGNPANPEAHYKTTGPEIWRQTQGKVDIVCFGVGSGGTCTGVGRFLKEKNPSVQVFPVEPFESSVINGLPHSPHKIQGMGTGMIPDILDLTLFSEALRVHSDDAIAMAKKLADEESILGGISSGANVCAAVQLAKRPENKGKLIVTTVNSFGERYLSTALYAELRDNAANMKQLNLDDSIKIAKEYLGI,2.8,0.4471580313422192,s^(-1),wildtype,BRENDA, +train_WT_idx002445,train,kcat,esmc,5,WT,2445,1.1.1.95,Arabidopsis thaliana,nad+,S,MADRNSIGENAAALIGNTPMVYINKLTKGLPGTVAVKIEYMNPAGSVKDRIGAAMLAAAEKDGTVIPGVTTLIEPTSGNTGIALAFVAAAKGYRCIVTMPASMSGERRTLLKAYGSEVVLTDPAKGMKGAIDMANQLKENIPGSIILAQFDNPNNPLVHYQTTGPEIWRQTKGTVDAVVFGVGTGGTITGVGRYLQEQNPGVRVFAVEPEESAILSGRPAGPHKIQGIGAGFAPAVLDTKIYEDVIRIHSDEAIVMAQRLSYEEGLLGGISSGANVAAALQLAARPEMAGKLIVTCLPSCGERYMTSPLYTDIRESAMALAVESLEANLKKLCLHNYDIME,51.1,1.7084209001347128,s^(-1),wildtype,SABIO, +train_WT_idx002446,train,kcat,esmc,5,WT,2446,1.1.1.95,Arabidopsis thaliana,nad+,S,MSRELMVQDSGDTIGNTPLVLLRNISKGLDARIAVKVEYLNPSCSVKDRIAKSMVDEAEKAGTIVPGKTVLVEGTSGNLGIALAHIGKIRGYKVILVMPATMSVERRAMLRAYGAEVILSDPAEGHPGVIKKVEMLVDKLPNAHCLDQFSNPANPAAHYRTTGPEIWRQTEGKVDIVCFGVGSSGTVTGVGRYLREQNPNIEIYPVEPYESSVLSGLPRGPHKIQGIGAGIVPGNVDRSLFTEILRIKSDDAMQMARRLADEEAILGGISSGANVVAAVELASRPENKGKLIVTTVNSFAERYFTTELYSDVLNEVSQLTFSSDDEAMGIAKKYLGL,42.2,1.6253124509616739,s^(-1),wildtype,SABIO, +train_WT_idx002447,train,kcat,esmc,5,WT,2447,1.1.1.95,Arabidopsis thaliana,nad+,[C-]#N,MADRNSIGENAAALIGNTPMVYINKLTKGLPGTVAVKIEYMNPAGSVKDRIGAAMLAAAEKDGTVIPGVTTLIEPTSGNTGIALAFVAAAKGYRCIVTMPASMSGERRTLLKAYGSEVVLTDPAKGMKGAIDMANQLKENIPGSIILAQFDNPNNPLVHYQTTGPEIWRQTKGTVDAVVFGVGTGGTITGVGRYLQEQNPGVRVFAVEPEESAILSGRPAGPHKIQGIGAGFAPAVLDTKIYEDVIRIHSDEAIVMAQRLSYEEGLLGGISSGANVAAALQLAARPEMAGKLIVTCLPSCGERYMTSPLYTDIRESAMALAVESLEANLKKLCLHNYDIME,2.5,0.3979400086720376,s^(-1),wildtype,SABIO, +train_WT_idx002448,train,kcat,esmc,5,WT,2448,1.1.1.95,Arabidopsis thaliana,nad+,[C-]#N,MSRELMVQDSGDTIGNTPLVLLRNISKGLDARIAVKVEYLNPSCSVKDRIAKSMVDEAEKAGTIVPGKTVLVEGTSGNLGIALAHIGKIRGYKVILVMPATMSVERRAMLRAYGAEVILSDPAEGHPGVIKKVEMLVDKLPNAHCLDQFSNPANPAAHYRTTGPEIWRQTEGKVDIVCFGVGSSGTVTGVGRYLREQNPNIEIYPVEPYESSVLSGLPRGPHKIQGIGAGIVPGNVDRSLFTEILRIKSDDAMQMARRLADEEAILGGISSGANVVAAVELASRPENKGKLIVTTVNSFAERYFTTELYSDVLNEVSQLTFSSDDEAMGIAKKYLGL,1.8,0.25527250510330607,s^(-1),wildtype,BRENDA, +train_WT_idx002449,train,kcat,esmc,5,WT,2449,1.1.1.95,Arabidopsis thaliana,nad+,[C-]#N,MSRELMVETGGELIGNTPLLKLNKIGKDLGASIAVKVEYMNPACSVKDRIAFNMIDTAEKAGLITPGKTVLIEPTSGNMGIALAYCGKLRGYKVILTMPASMSIERRCLLKAYGAEVILTDPATAVKGAVQRAEELRDVIPNAYILNQFGNPANPEAHYKTTGPEIWRQTQGKVDIVCFGVGSGGTCTGVGRFLKEKNPSVQVFPVEPFESSVINGLPHSPHKIQGMGTGMIPDILDLTLFSEALRVHSDDAIAMAKKLADEESILGGISSGANVCAAVQLAKRPENKGKLIVTTVNSFGERYLSTALYAELRDNAANMKQLNLDDSIKIAKEYLGI,69.0,1.8388490907372552,s^(-1),wildtype,BRENDA, +train_WT_idx002450,train,kcat,esmc,5,WT,2450,1.1.1.95,Arabidopsis thaliana,nad+,[S-2],MASVSRRLLRRETIPCFSHTVRKLFSTVGSPSFAQRLRDLPKDFPSTNAKRDASLLIGKTPLVFLNKVTEGCEAYVAAKQEHFQPTCSIKDRPAIAMIADAEKKKLIIPGKTTLIEPTSGNMGISLAFMAAMKGYRIIMTMPSYTSLERRVTMRSFGAELVLTDPAKGMGGTVKKAYDLLDSTPDAFMCQQFANPANTQIHFDTTGPEIWEDTLGNVDIFVMGIGSGGTVSGVGRYLKSKNPNVKIYGVEPAESNILNGGKPGPHAITGNGVGFKPEILDMDVMESVLEVSSEDAIKMARELALKEGLMVGISSGANTVAAIRLAKMPENKGKLIVTIHASFGERYLSSVLFDELRKEAEEMKPVSVD,1.5e-06,-5.823908740944319,s^(-1),wildtype,BRENDA, +train_WT_idx002451,train,kcat,esmc,5,WT,2451,1.1.1.95,Arabidopsis thaliana,3-phospho-d-glycerate,CC(=O)OC[C@H](N)C(=O)O,MEEDRCSIKDDATQLIGNTPMVYLNNIVDGCVARIAAKLEMMEPCSSVKERIAYGMIKDAEDKGLITPGKSTLIEATSGNTGIGLAFIGAAKGYKVVLTMPSSMSLERKIILLALGAEVHLTDPSKGVQGIIDKAEEICSKNPDSIMLEQFKNPSNPQTHYRTTGPEIWRDSAGEVDILVAGVGTGGTLSGSGRFLKEKNKDFKVYGVEPTESAVISGGKPGTHLIQGIGAGLIPDNLDFNVLDEVIQVTSVEAIETAKLLALKEGLLVGISSGAAAAAAIKVAKRPENAGKLIVVIFPSGGERYLSTSLFESVRHEAENLPIQ,0.0003066667,-3.513333380168188,s^(-1),wildtype,SABIO, +train_WT_idx002452,train,kcat,esmc,5,WT,2452,1.1.1.95,Arabidopsis thaliana,nad+,CC(=O)OC[C@H](N)C(=O)O,MATSGIQTKVPGIVSGFIGAIGRTPLIRLNTLSNETGCNILAKAEFQNPGGSVKDRAAYYVVRDAEKKGKLSRGGTIVEGTAGNTGIGLAHIARARGYKCVIYMPNTQSQAKIDTLKFLGAEVHPVPVAPFSNPLNYNHQARRHAESTPNASWTDQFDNVANLLSHYETTGPEIWDQTKGTVDGFTCSTGTGGTFAGVTKYLKEKSDGRVASFVADPPGSVLYSHIKTKGKHPDNKGSSFTEGIGQGRITGNVQPVYDLIDDAMKIPDEKSINMFFRLLDQEGLFLGGSSCLNVVAAVEMAKILGPGKTVVTILCDSGHKYATRLFSRSFLESKKLFDVIEPQYKKYIVLP,1.5,0.17609125905568124,s^(-1),wildtype,SABIO, +train_WT_idx002453,train,kcat,esmc,5,WT,2453,1.1.1.95,Arabidopsis thaliana,nad+,N[C@@H](CS)C(=O)O,MTRKQATIAVRSGLNDDEQYGCVVPPIHLSSTYNFTGFNEPRAHDYSRRGNPTRDVVQRALAELEGGAGAVLTNTGMSAIHLVTTVFLKPGDLLVAPHDCYGGSYRLFDSLAKRGCYRVLFVDQGDEQALRAALAEKPKLVLVESPSNPLLRVVDIAKICHLAREVGAVSVVDNTFLSPALQNPLALGADLVLHSCTKYLNGHSDVVAGVVIAKDPDVVTELAWWANNIGVTGGAFDSYLLLRGLRTLVPRMELAQRNAQAIVKYLQTQPLVKKLYHPSLPENQGHEIAARQQKGFGAMLSFELDGDEQTLRRFLGGLSLFTLAESLGGVESLISHAATMTHAGMAPEARAAAGISETLLRISTGIEDGEDLIADLENGFRAANKG,166.0,2.220108088040055,s^(-1),wildtype,SABIO, +train_WT_idx002454,train,kcat,esmc,5,WT,2454,1.1.1.95,Escherichia coli,nad+,N[C@@H](CCOC(=O)CCC(=O)O)C(=O)O,MTRKQATIAVRSGLNDDEQYGCVVPPIHLSSTYNFTGFNEPRAHDYSRRGNPTRDVVQRALAELEGGAGAVLTNTGMSAIHLVTTVFLKPGDLLVAPHDCYGGSYRLFDSLAKRGCYRVLFVDQGDEQALRAALAEKPKLVLVESPSNPLLRVVDIAKICHLAREVGAVSVVDNTFLSPALQNPLALGADLVLHSCTKYLNGHSDVVAGVVIAKDPDVVTELAWWANNIGVTGGAFDSYLLLRGLRTLVPRMELAQRNAQAIVKYLQTQPLVKKLYHPSLPENQGHEIAARQQKGFGAMLSFELDGDEQTLRRFLGGLSLFTLAESLGGVESLISHAATMTHAGMAPEARAAAGISETLLRISTGIEDGEDLIADLENGFRAANKG,5.49,0.7395723444500919,s^(-1),wildtype,SABIO, +train_WT_idx002455,train,kcat,esmc,5,WT,2455,1.1.1.n11,Rattus norvegicus,succinate semialdehyde,N[C@@H](CS)C(=O)O,MAVSSFQCPTIFSSSSISGFQCRSDPDLVGSPVGGSSRRRVHASAGISSSFTGDAGLSSRILRFPPNFVRQLSIKARRNCSNIGVAQIVAAKWSNNPSSALPSAAAAAATSSASAVSSAASAAAASSAAAAPVAAAPPVVLKSVDEEVVVAEEGIREKIGSVQLTDSKHSFLSSDGSLTVHAGERLGRGIVTDAITTPVVNTSAYFFKKTAELIDFKEKRSVSFEYGRYGNPTTVVLEDKISALEGAESTLVMASGMCASTVMLLALVPAGGHIVTTTDCYRKTRIFMENFLPKLGITVTVIDPADIAGLEAAVNEFKVSLFFTESPTNPFLRCVDIELVSKICHKRGTLVCIDGTFATPLNQKALALGADLVVHSATKYIGGHNDVLAGCICGSLKLVSEIRNLHHVLGGTLNPNAAYLIIRGMKTLHLRVQQQNSTAFRMAEILEAHPKVSHVYYPGLPSHPEHELAKRQMTGFGGVVSFEIDGDIETTIKFVDSLKIPYIAPSFGGCESIVDQPAIMSYWDLPQEERLKYGIKDNLVRFSFGVEDFEDVKADILQALEAI,30.0,1.4771212547196624,s^(-1),wildtype,SABIO, +train_WT_idx002456,train,kcat,esmc,5,WT,2456,1.1.1.n11,Homo sapiens,2-carboxybenzaldehyde,Cc1ncc(COP(=O)(O)O)c(C=O)c1O,MHMQTKLIHGGISEDATTGAVSVPIYQTSTYRQDAIGHHKGYEYSRSGNPTRFALEELIADLEGGVKGFAFASGLAGIHAVFSLLQSGDHVLLGDDVYGGTFRLFNKVLVKNGLSCTIIDTSDLSQIKKAIKPNTKALYLETPSNPLLKITDLAQCASVAKDHGLLTIVDNTFATPYYQNPLLLGADIVVHSGTKYLGGHSDVVAGLVTTNNEALAQEIAFFQNAIGGVLGPQDSWLLQRGIKTLGLRMQAHQKNALCVAEFLEKHPKVERVYYPGLPTHPNYELAKKQMRGFSGMLSFTLKNDSEATPFVESLKLFILGESLGGVESLVGVPAFMTHACIPKTQREAAGIRDGLVRLSVGIEHEQDLLEDLEQAFAKIS,0.297,-0.5272435506827877,s^(-1),wildtype,SABIO, +train_WT_idx002459,train,kcat,esmc,5,WT,2459,1.1.1.n11,Homo sapiens,isatin,C=C(OP(=O)(O)O)C(=O)O,MKTSKTKTPKSVLIAGPCVIESLENLRSIATKLQPLANNERLDFYFKASFDKANRTSLESYRGPGLEKGLEMLQTIKEEFGYKILTDVHESYQASVAAKVADILQIPAFLCRQTDLIVEVSQTNAIVNIKKGQFMNPKDMQYSVLKALKTRDKSIQSPTYETALKNGVWLCERGSSFGYGNLVVDMRSLKIMREFAPVIFDATHSVQMPGGANGKSSGDSSFAPILARAAAAVGIDGLFAETHVDPKNALSDGANMLKPDELEQLVTDMLKIQNLF,1.0,0.0,s^(-1),wildtype,SABIO, +train_WT_idx002461,train,kcat,esmc,5,WT,2461,1.1.1.n11,Mus musculus,2-carboxybenzaldehyde,O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MKQKVVSIGDINVANDLPFVLFGGMNVLESRDLAMRICEHYVTVTQKLGIPYVFKASFDKANRSSIHSYRGPGLEEGMKIFQELKQTFGVKIITDVHEPSQAQPVADVVDVIQLPAFLARQTDLVEAMAKTGAVINVKKPQFVSPGQMGNIVDKFKEGGNEKVILCDRGANFGYDNLVVDMLGFSIMKKVSGNSPVIFDVTHALQCRDPFGAASGGRRAQVAELARAGMAVGLAGLFIEAHPDPEHAKCDGPSALPLAKLEPFLKQMKAIDDLVKGFEELDTSK,0.0188,-1.7258421507363202,s^(-1),wildtype,SABIO, +train_WT_idx002462,train,kcat,esmc,5,WT,2462,1.1.1.n11,Mus musculus,isatin,[Cd+2],MEKFLIIAGPCAIESESLVLRVAEKIRELQDKFRDVEFVFKSSFDKANRSSIHSFRGHGLDYGLKALRRVKEEFGLKTTTDIHESWQAEPVGEVVDIIQIPAFLCRQTDLLLAAAKTGKPVNVKKGQFLAPWDTKNVVEKLKFGGAKEIYLTERGTSFGYNNLVVDFRSLPIMKQYAKVIYDATHSVQLPGGLGDKSGGMREFIFPLLRAAVAVGCDGVFMETHPEPEKALSDSATQLPLGELDGIVEAILEIKQVAEKYYEKPANV,8.5,0.9294189257142927,s^(-1),wildtype,SABIO, +train_WT_idx002463,train,kcat,esmc,5,WT,2463,1.1.1.n11,Mus musculus,nadph,O=C[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MEKFLIIAGPCAIESESLVLRVAEKIRELQDKFRDVEFVFKSSFDKANRSSIHSFRGHGLDYGLKALRRVKEEFGLKTTTDIHESWQAEPVGEVVDIIQIPAFLCRQTDLLLAAAKTGKPVNVKKGQFLAPWDTKNVVEKLKFGGAKEIYLTERGTSFGYNNLVVDFRSLPIMKQYAKVIYDATHSVQLPGGLGDKSGGMREFIFPLLRAAVAVGCDGVFMETHPEPEKALSDSATQLPLGELDGIVEAILEIKQVAEKYYEKPANV,7.5,0.8750612633917001,s^(-1),wildtype,SABIO, +train_WT_idx002464,train,kcat,esmc,5,WT,2464,1.1.1.n11,Mus musculus,dimethylglyoxal,C=C(OP(=O)(O)O)C(=O)O,MEKFLIIAGPCAIESESLVLRVAEKIRELQDKFRDVEFVFKSSFDKANRSSIHSFRGHGLDYGLKALRRVKEEFGLKTTTDIHESWQAEPVGEVVDIIQIPAFLCRQTDLLLAAAKTGKPVNVKKGQFLAPWDTKNVVEKLKFGGAKEIYLTERGTSFGYNNLVVDFRSLPIMKQYAKVIYDATHSVQLPGGLGDKSGGMREFIFPLLRAAVAVGCDGVFMETHPEPEKALSDSATQLPLGELDGIVEAILEIKQVAEKYYEKPANV,9.0,0.9542425094393249,s^(-1),wildtype,SABIO, +train_WT_idx002465,train,kcat,esmc,5,WT,2465,1.1.1.n11,Mus musculus,nadh,C=C(OP(=O)(O)O)C(=O)O,MKQKVVSIGDINVANDLPFVLFGGMNVLESRDLAMRICEHYVTVTQKLGIPYVFKASFDKANRSSIHSYRGPGLEEGMKIFQELKQTFGVKIITDVHEPSQAQPVADVVDVIQLPAFLARQTDLVEAMAKTGAVINVKKPQFVSPGQMGNIVDKFKEGGNEKVILCDRGANFGYDNLVVDMLGFSIMKKVSGNSPVIFDVTHALQCRDPFGAASGGRRAQVAELARAGMAVGLAGLFIEAHPDPEHAKCDGPSALPLAKLEPFLKQMKAIDDLVKGFEELDTSK,6.1,0.785329835010767,s^(-1),wildtype,SABIO, +train_WT_idx002466,train,kcat,esmc,5,WT,2466,1.1.1.n11,Arabidopsis thaliana,succinate semialdehyde,[Mn+2],MEKFLIIAGPCAIESESLVLRVAEKIRELQDKFRDVEFVFKSSFDKANRSSIHSFRGHGLDYGLKALRRVKEEFGLKTTTDIHESWQAEPVGEVVDIIQIPAFLCRQTDLLLAAAKTGKPVNVKKGQFLAPWDTKNVVEKLKFGGAKEIYLTERGTSFGYNNLVVDFRSLPIMKQYAKVIYDATHSVQLPGGLGDKSGGMREFIFPLLRAAVAVGCDGVFMETHPEPEKALSDSATQLPLGELDGIVEAILEIKQVAEKYYEKPANV,9.0,0.9542425094393249,s^(-1),wildtype,SABIO, +train_WT_idx002467,train,kcat,esmc,5,WT,2467,1.1.2.3,Saccharomyces cerevisiae,l-lactate,O=C[C@@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MKTSNTKTPKPVLIAGPCVIESLENLRSIAIKLQPLANNERLDFYFKASFDKANRTSLESYRGPGLEKGLEMLQTIKDEFGYKILTDVHESYQASVAAKVADILQIPAFLCRQTDLIVEVSQTNAIVNIKKGQFMNPKDMQYSVLKALKTRDSSIQSPTYETALKNGVWLCERGSSFGYGNLVVDMRSLKIMREFAPVIFDATHSVQMPGGANGKSSGDSSFPPILPRAAAAVGIDGLFAETHIDPKNALSDGANMLKPDELEHLVTDMLKIQNLF,0.709,-0.1493537648169335,s^(-1),wildtype,SABIO, +train_WT_idx002469,train,kcat,esmc,5,WT,2469,1.1.2.3,Saccharomyces cerevisiae,l-lactate,[Mn+2],MASSSSFTYYCPPSSSPVWSEPLYSLRPEHARERLQDDSVETVTSIEQAKVEEKIQEVFSSYKFNHLVPRLVLQREKHFHYLKRGLRQLTDAYECLDASRPWLCYWILHSLELLDEPIPQIVATDVCQFLELCQSPDGGFGGGPGQYPHLAPTYAAVNALCIIGTEEAYNVINREKLLQYLYSLKQPDGSFLMHVGGEVDVRSAYCAASVASLTNIITPDLFEGTAEWIARCQNWEGGIGGVPGMEAHGGYTFCGLAALVILKKERSLNLKSLLQWVTSRQMRFEGGFQGRCNKLVDGCYSFWQAGLLPLLHRALHAQGDPALSMSHWMFHQQALQEYILMCCQCPAGGLLDKPGKSRDFYHTCYCLSGLSIAQHFGSGAMLHDVVMGVPENVLQPTHPVYNIGPDKVIQATTHFLQKPVPGFEECEDAVTSDPATD,0.017,-1.7695510786217261,s^(-1),wildtype,BRENDA, 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cerevisiae,hexacyanoferrate(iii),C=C(OP(=O)(O)O)C(=O)O,MRKIVINGGLPLQGEITISGAKNSVVALIPAIILADDVVTLDCVPDISDVASLVEIMELMGATVKRYDDVLEIDPRGVQNIPMPYGKINSLRASYYFYGSLLGRFGEATVGLPGGCDLGPRPIDLHLKAFEAMGATASYEGDNMKLSAKDTGLHGASIYMDTVSVGATINTMIAAVKANGRTIIENAAREPEIIDVATLLNNMGAHIRGAGTNIIIIDGVERLHGTRHQVIPDRIEAGTYISLAAAVGKGIRINNVLYEHLEGFVAKLEEMGVRMTVSEDSIFVEEQSNLKAINIKTAPYPGFATDLQQPLTPLLLRANGRGTIVDTIYEKRVNHVFELAKMDADISTTNGHILYTGGRDLRGASVKATDLRAGAALVIAGLMAEGKTEITNIEFILRGYSDIIEKLRNLGADIRLVED,0.78,-0.10790539730951958,s^(-1),wildtype,SABIO, +train_WT_idx002472,train,kcat,esmc,5,WT,2472,1.1.2.7,Methylophilus methylotrophus,ammonium sulfate,CC(O)=N[C@H]1[C@@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(O)nc3=O)[C@H](O)[C@@H]2O)O[C@H](CO)[C@@H](O)[C@@H]1O,MDKIVIKGGNKLTGEVKVEGAKNAVLPILTASLLASDKPSKLVNVPALSDVETINNVLTTLNADVTYKKDENAVVVDATKTLNEEAPYEYVSKMRASILVMGPLLARLGHAIVALPGGCAIGSRPIEQHIKGFEALGAEIHLENGNIYANAKDGLKGTSIHLDFPSVGATQNIIMAASLAKGKTLIENAAKEPEIVDLANYINEMGGRITGAGTDTITINGVESLHGVEHAIIPDRIEAGTLLIAGAITRGDIFVRGAIKEHMASLVYKLEEMGVELDYQEDGIRVRAEGELQPVDIKTLPHPGFPTDMQSQMMALLLTANGHKVVTETVFENRFMHVAEFKRMNANINVEGRSAKLEGKSQLQGAQVKATDLRAAAALILAGLVADGKTSVTELTHLDRGYVDLHGKLKQLGADIERIND,1.13,0.05307844348341968,s^(-1),wildtype,SABIO, +train_WT_idx002474,train,kcat,esmc,5,WT,2474,1.1.2.7,Methylophilus methylotrophus,ammonium sulfate,C[S+](CCCN)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MDYGMYFFEHVTPYETLVRRMERVIASGKTPFQDYFLFESKGFGKVLILDKDVQSTERDEYIYHETLVHPAMLTHPEPKRVLIVGGGEGATLREVLKHPTVEKAVMVDIDGELVEVAKRHMPEWHQGAFDDPRAVLVIDDARAYLERTEERYDVVIIDLTDPVGEDNPARLLYTVEFYRLVKAHLNPGGVMGMQAGMILLTHHRVHPVVHRTVREAFRYVRSYKNHIPGFFLNFGFLLASDAFDPAAFSEGVIEARIRERNLALRHLTAPYLEAMFVLPKDLLEALEKETMVSTDQNPFYVTPEGEARQAPYKG,0.73,-0.1366771398795441,s^(-1),wildtype,SABIO, +train_WT_idx002479,train,kcat,esmc,5,WT,2479,1.1.2.7,Methylophilus methylotrophus,ammonium sulfate,Cc1ncc(COP(=O)(O)O)c(C=O)c1O,MAATTTTSSSSRIAYSRHNIPGLHSDSLNPKSISFSSNLHTFSLKSSGSRRQLYSRRTGAVVIMQSMDKVEVDISLSPRVNSVKPSKTVAITDQATALVQAGVPVIRLAAGEPDFDTPAPIVEAGINAIREGHTRYTPNAGTMELRSAISHKLKEENGLSYTPDQILVSNGAKQSIIQAVLAVCSPGDEVLIPAPYWVSYPEMARLADATPVILPTSISEDFLLDPKLLESKLTEKSRLLILCSPSNPTGSVYPRKLLEQIAEIVARHPRLLVISDEIYEHIIYAPATHTSFASLPGMWDRTLTVNGFSKAFAMTGWRLGYIAGPKHFIAACNKIQSQFTSGASSISQKAAVAALGLGYAGGELVATMVKSFRERRDYLVKSFGEIEGVKISEPRGAFYLFIDLSSYYGVEVDGFGSINNSESLCRYLLDKAQVALVPGDAFGDDTCIRISYAASLSTLQAAVERIKKALVTIKPPVPV,55.9,1.7474118078864234,s^(-1),wildtype,SABIO, +train_WT_idx002480,train,kcat,esmc,5,WT,2480,1.1.2.7,Methylophilus methylotrophus,phenazine ethosulfate,O=C(O)CCC(=O)C(=O)O,MASQSSVAVISSAAARGESFPDSKKPIGSVRFQQPLRLSFSYCKSGNMSSRICAMAKPNDAETLSSSVDMSLSPRVQSLKPSKTMVITDLAATLVQSGVPVIRLAAGEPDFDTPKVVAEAGINAIREGFTRYTLNAGITELREAICRKLKEENGLSYAPDQILVSNGAKQSLLQAVLAVCSPGDEVIIPAPYWVSYTEQARLADATPVVIPTKISNNFLLDPKDLESKLTEKSRLLILCSPSNPTGSVYPKSLLEEIARIIAKHPRLLVLSDEIYEHIIYAPATHTSFASLPDMYERTLTVNGFSKAFAMTGWRLGYLAGPKHIVAACSKLQGQVSSGASSIAQKAGVAALGLGKAGGETVAEMVKAYRERRDFLVKSLGDIKGVKISEPQGAFYLFIDFSAYYGSEAEGFGLINDSSSLALYFLDKFQVAMVPGDAFGDDSCIRISYATSLDVLQAAVEKIRKALEPLRATVSV,13.48,1.129689892199301,s^(-1),wildtype,SABIO, +train_WT_idx002481,train,kcat,esmc,5,WT,2481,1.1.2.7,Methylophilus methylotrophus,phenazine ethosulfate,O=C(O)CCC(=O)C(=O)O,MDSVFSNVARAPEDPILGVTVAYNNDPSPVKINLGVGAYRTEEGKPLVLDVVRKAEQQLVNDPSRVKEYIPIVGISDFNKLSAKLILGADSPAITESRVTTVQCLSGTGSLRVGAEFLKTHYHQSVIYIPKPTWGNHPKVFNLAGLSVEYFRYYDPATRGLDFKGLLEDLGAAPSGAIVLLHACAHNPTGVDPTSEQWEQIRQLMRSKSLLPFFDSAYQGFASGSLDTDAQSVRTFVADGGECLIAQSYAKNMGLYGERVGALSIVCKSADVASKVESQVKLVVRPMYSSPPIHGASIVATILKSSDMYNNWTIELKEMADRIKSMRQQLFEAIQARGTPGDWSHIIKQIGMFTFTGLNKEQVEFMTKEFHIYMTSDGRISMAGLSSKTVPHLADAMHAAVTRLG,217.0,2.3364597338485296,s^(-1),wildtype,SABIO, +train_WT_idx002483,train,kcat,esmc,5,WT,2483,1.1.2.7,Methylophilus methylotrophus,phenazine ethosulfate,O=C(O)CCC(=O)C(=O)O,MATEQTAITRATFDEVILPVYAPADFIPVKGKGSRVWDQQGKEYIDFAGGIAVTALGHCHPALVEALKSQGETLWHTSNVFTNEPALRLGRKLIDATFAERVLFMNSGTEANETAFKLARHYACVRHSPFKTKIIAFHNAFHGRSLFTVSVGGQPKYSDGFGPKPADIIHVPFNDLHAVKAVMDDHTCAVVVEPIQGEGGVQAATPEFLKGLRDLCDEHQALLVFDEVQCGMGRTGDLFAYMHYGVTPDILTSAKALGGGFPVSAMLTTQEIASAFHVGSHGSTYGGNPLACAVAGAAFDIINTPEVLQGIHTKRQQFVQHLQAIDEQFDIFSDIRGMGLLIGAELKPKYKGRARDFLYAGAEAGVMVLNAGADVMRFAPSLVVEEADIHEGMQRFAQAVGKVVA,0.82,-0.08618614761628333,s^(-1),wildtype,SABIO, +train_WT_idx002484,train,kcat,esmc,5,WT,2484,1.1.2.7,Methylophilus methylotrophus,methanol,N[C@@H](Cc1ccc(O)cc1)C(=O)O,MSSWDVSMSNHAGLVFNPIRTVSDNAKPSPSPKPIIKLSVGDPTLDKNLLTSAAQIKKLKEAIDSQECNGYFPTVGSPEAREAVATWWRNSFVHKEELKSTIVKDNVVLCSGGSHGILMAITAICDAGDYALVPQPGFPHYETVCKAYGIGMHFYNCRPENDWEADLDEIRRLKDDKTKLLIVTNPSNPCGSNFSRKHVEDIVRLAEELRLPLFSDEIYAGMVFKGKDPNATFTSVADFETTVPRVILGGTAKNLVVPGWRLGWLLYVDPHGNGPSFLEGLKRVGMLVCGPCTVVQAALGEALLNTPQEHLDQIVAKIEESAMYLYNHIGECIGLAPTMPRGAMYLMSRIDLEKYRDIKTDVEFFEKLLEEENVQVLPGTIFHAPGFTRLTTTRPVEVYREAVERIKAFCQRHAAV,47.4,1.675778341674085,s^(-1),wildtype,SABIO, +train_WT_idx002485,train,kcat,esmc,5,WT,2485,1.1.2.7,Methylophilus methylotrophus,methanol,CC(C)CC(=O)C(=O)O,MSSWDVSMSNHAGLVFNPIRTVSDNAKPSPSPKPIIKLSVGDPTLDKNLLTSAAQIKKLKEAIDSQECNGYFPTVGSPEAREAVATWWRNSFVHKEELKSTIVKDNVVLCSGGSHGILMAITAICDAGDYALVPQPGFPHYETVCKAYGIGMHFYNCRPENDWEADLDEIRRLKDDKTKLLIVTNPSNPCGSNFSRKHVEDIVRLAEELRLPLFSDEIYAGMVFKGKDPNATFTSVADFETTVPRVILGGTAKNLVVPGWRLGWLLYVDPHGNGPSFLEGLKRVGMLVCGPCTVVQAALGEALLNTPQEHLDQIVAKIEESAMYLYNHIGECIGLAPTMPRGAMYLMSRIDLEKYRDIKTDVEFFEKLLEEENVQVLPGTIFHAPGFTRLTTTRPVEVYREAVERIKAFCQRHAAV,20.4,1.3096301674258988,s^(-1),wildtype,SABIO, +train_WT_idx002486,train,kcat,esmc,5,WT,2486,1.1.2.7,Methylophilus methylotrophus,methanol,N=C(O)CC[C@H](N)C(=O)O,MCGIVGAIAQRDVAEILLEGLRRLEYRGYDSAGLAVVDAEGHMTRLRRLGKVQMLAQAAEEHPLHGGTGIAHTRWATHGEPSEVNAHPHVSEHIVVVHNGIIENHEPLREELKARGYTFVSETDTEVIAHLVNWELKQGGTLREAVLRAIPQLRGAYGTVIMDSRHPDTLLAARSGSPLVIGLGMGENFIASDQLALLPVTRRFIFLEEGDIAEITRRSVNIFDKTGAEVKRQDIESNLQYDAGDKGIYRHYMQKEIYEQPNAIKNTLTGRISHGQVDLSELGPNADELLSKVEHIQILACGTSYNSGMVSRYWFESLAGIPCDVEIASEFRYRKSAVRRNSLMITLSQSGETADTLAGLRLSKELGYLGSLAICNVPGSSLVRESDLALMTNAGTEIGVASTKAFTTQLTVLLMLVAKLSRLKGLDASIEHDIVHGLQALPSRIEQMLSQDKRIEALAEDFSDKHHALFLGRGDQYPIALEGALKLKEISYIHAEAYAAGELKHGPLALIDADMPVIVVAPNNELLEKLKSNIEEVRARGGQLYVFADQDAGFVSSDNMHIIEMPHVEEVIAPIFYTVPLQLLAYHVALIKGTDVDQPRNLAKSVTVE,17.183335,1.235107457023487,s^(-1),wildtype,SABIO, +train_WT_idx002489,train,kcat,esmc,5,WT,2489,1.1.2.7,Methylophilus methylotrophus,methanol,N[C@@H](CC(=O)O)C(=O)O,MSNNEFHQRRLSATPRGVGVMCNFFAQSAENATLKDVEGNEYIDFAAGIAVLNTGHRHPDLVAAVEQQLQQFTHTAYQIVPYESYVTLAEKINALAPVSGQAKTAFFTTGAEAVENAVKIARAHTGRPGVIAFSGGFHGRTYMTMALTGKVAPYKIGFGPFPGSVYHVPYPSDLHGISTQDSLDAIERLFKSDIEAKQVAAIIFEPVQGEGGFNVAPKELVAAIRRLCDEHGIVMIADEVQSGFARTGKLFAMDHYADKPDLMTMAKSLAGGMPLSGVVGNANIMDAPAPGGLGGTYAGNPLAVAAAHAVLNIIDKESLCERANQLGQRLKNTLIDAKESVPAIAAVRGLGSMIAVEFNDPQTGEPSAAIAQKIQQRALAQGLLLLTCGAYGNVIRFLYPLTIPDAQFDAAMKILQDALSD,0.016,-1.7958800173440752,s^(-1),wildtype,SABIO, +train_WT_idx002490,train,kcat,esmc,5,WT,2490,1.1.3.10,Phanerochaete chrysosporium,d-glucose,N[C@@H](CC(=O)O)C(=O)O,MNSNKELMQRRSQAIPRGVGQIHPIFADRAENCRVWDVEGREYLDFAGGIAVLNTGHLHPKVVAAVEAQLKKLSHTCFQVLAYEPYLELCEIMNQKVPGDFAKKTLLVTTGSEAVENAVKIARAATKRSGTIAFSGAYHGRTHYTLALTGKVNPYSAGMGLMPGHVYRALYPCPLHGISEDDAIASIHRIFKNDAAPEDIAAIVIEPVQGEGGFYASSPAFMQRLRALCDEHGIMLIADEVQSGAGRTGTLFAMEQMGVAPDLTTFAKSIAGGFPLAGVTGRAEVMDAVAPGGLGGTYAGNPIACVAALEVLKVFEQENLLQKANDLGQKLKDGLLAIAEKHPEIGDVRGLGAMIAIELFEDGDHNKPDAKLTAEIVARARDKGLILLSCGPYYNVLRILVPLTIEDAQIRQGLEIISQCFDEAKQ,0.016,-1.7958800173440752,s^(-1),wildtype,SABIO, +train_WT_idx002491,train,kcat,esmc,5,WT,2491,1.1.3.10,Phanerochaete chrysosporium,o2,O=C(O)CCC(=O)C(=O)O,MSNNEFHQRRLSATPRGVGVMCNFFAQSAENATLKDVEGNEYIDFAAGIAVLNTGHRHPDLVAAVEQQLQQFTHTAYQIVPYESYVTLAEKINALAPVSGQAKTAFFTTGAEAVENAVKIARAHTGRPGVIAFSGGFHGRTYMTMALTGKVAPYKIGFGPFPGSVYHVPYPSDLHGISTQDSLDAIERLFKSDIEAKQVAAIIFEPVQGEGGFNVAPKELVAAIRRLCDEHGIVMIADEVQSGFARTGKLFAMDHYADKPDLMTMAKSLAGGMPLSGVVGNANIMDAPAPGGLGGTYAGNPLAVAAAHAVLNIIDKESLCERANQLGQRLKNTLIDAKESVPAIAAVRGLGSMIAVEFNDPQTGEPSAAIAQKIQQRALAQGLLLLTCGAYGNVIRFLYPLTIPDAQFDAAMKILQDALSD,0.00846,-2.0726296369609765,s^(-1),wildtype,SABIO, +train_WT_idx002492,train,kcat,esmc,5,WT,2492,1.1.3.10,Phanerochaete chrysosporium,maltose,O=C(O)CCC(=O)C(=O)O,MNSNKELMQRRSQAIPRGVGQIHPIFADRAENCRVWDVEGREYLDFAGGIAVLNTGHLHPKVVAAVEAQLKKLSHTCFQVLAYEPYLELCEIMNQKVPGDFAKKTLLVTTGSEAVENAVKIARAATKRSGTIAFSGAYHGRTHYTLALTGKVNPYSAGMGLMPGHVYRALYPCPLHGISEDDAIASIHRIFKNDAAPEDIAAIVIEPVQGEGGFYASSPAFMQRLRALCDEHGIMLIADEVQSGAGRTGTLFAMEQMGVAPDLTTFAKSIAGGFPLAGVTGRAEVMDAVAPGGLGGTYAGNPIACVAALEVLKVFEQENLLQKANDLGQKLKDGLLAIAEKHPEIGDVRGLGAMIAIELFEDGDHNKPDAKLTAEIVARARDKGLILLSCGPYYNVLRILVPLTIEDAQIRQGLEIISQCFDEAKQ,0.00846,-2.0726296369609765,s^(-1),wildtype,SABIO, +train_WT_idx002493,train,kcat,esmc,5,WT,2493,1.1.3.10,Trametes ochracea,d-glucose,C[C@H](N)C(=O)O,MIRASKRALSVEYAIRDVVLPARELEKKGIKVIRLNIGDPVKFDFQPPEHMKEAYCKAIKEGHNYYGDSEGLPELRKAIVEREKRKNGVDITPDDVRVTAAVTEALQLIFGALLDPGDEILVPGPSYPPYTGLVKFYGGKPVEYRTIEEEDWQPDIDDIRKKITDRTKAIAVINPNNPTGALYDKKTLEEILNIAGEYEIPVISDEIYDLMTYEGEHISPGSLTKDVPVIVMNGLSKVYFATGWRLGYMYFVDPENKLSEVREAIDRLARIRLCPNTPAQFAAIAGLTGPMDYLKEYMKKLKERRDYIYKRLNEIPGISTTKPQGAFYIFPKIEVGPWKNDKEFVLDVLHNAHVLFVHGSGFGEYGAGHFRAVFLPPIEILEEAMDRFEKFMKERLKE,186.0,2.2695129442179165,s^(-1),wildtype,SABIO, +train_WT_idx002494,train,kcat,esmc,5,WT,2494,1.1.3.10,Trametes ochracea,d-glucose,N[C@@H](CCC(=O)O)C(=O)O,MIRASKRALSVEYAIRDVVLPARELEKKGIKVIRLNIGDPVKFDFQPPEHMKEAYCKAIKEGHNYYGDSEGLPELRKAIVEREKRKNGVDITPDDVRVTAAVTEALQLIFGALLDPGDEILVPGPSYPPYTGLVKFYGGKPVEYRTIEEEDWQPDIDDIRKKITDRTKAIAVINPNNPTGALYDKKTLEEILNIAGEYEIPVISDEIYDLMTYEGEHISPGSLTKDVPVIVMNGLSKVYFATGWRLGYMYFVDPENKLSEVREAIDRLARIRLCPNTPAQFAAIAGLTGPMDYLKEYMKKLKERRDYIYKRLNEIPGISTTKPQGAFYIFPKIEVGPWKNDKEFVLDVLHNAHVLFVHGSGFGEYGAGHFRAVFLPPIEILEEAMDRFEKFMKERLKE,142.0,2.1522883443830567,s^(-1),wildtype,SABIO, +train_WT_idx002496,train,kcat,esmc,5,WT,2496,1.1.3.10,Trametes ochracea,d-glucose,C[C@H](N)C(=O)O,MSSWDVSMSNHAGLVFNPIRTVSDNAKPSPSPKPIIKLSVGDPTLDKNLLTSAAQIKKLKEAIDSQECNGYFPTVGSPEAREAVATWWRNSFVHKEELKSTIVKDNVVLCSGGSHGILMAITAICDAGDYALVPQPGFPHYETVCKAYGIGMHFYNCRPENDWEADLDEIRRLKDDKTKLLIVTNPSNPCGSNFSRKHVEDIVRLAEELRLPLFSDEIYAGMVFKGKDPNATFTSVADFETTVPRVILGGTAKNLVVPGWRLGWLLYVDPHGNGPSFLEGLKRVGMLVCGPCTVVQAALGEALLNTPQEHLDQIVAKIEESAMYLYNHIGECIGLAPTMPRGAMYLMSRIDLEKYRDIKTDVEFFEKLLEEENVQVLPGTIFHAPGFTRLTTTRPVEVYREAVERIKAFCQRHAAV,22.35,1.3492775274679554,s^(-1),wildtype,BRENDA, +train_WT_idx002498,train,kcat,esmc,5,WT,2498,1.1.3.10,Trametes ochracea,d-xylose,N[C@@H](CCC(=O)O)C(=O)O,MVSLMFFSSASPLCSSPSKIPKASLDFEMKKLGGSTKLVRNVNLEKLKNNYLFPEINRRELEHIEKHPNVQLISLGTGDTTEPIPEQITSHMSNFAHGLSTVEGYRGYGLEQGNKTLRKAIAETFYRDLHVKSNEVFVSDGAQSDISRLQLLLGSNVTIAVQDPTFPAYIDSSVIIGQTGHFHEKTKKYQNVVYMPCGPNNSFFPDLAMTPRTDVIFFCSPNNPTGYVASRKQLHQLVDFAKTNGSIIIFDSAYAAFIEDGSPRSIYEIPGAREVAIEVSSFSKFAGFTGVRLGWSIIPDELLYSNGFPIINDFHRIVTTSFNGASNIAQAGGLACLSSGGLKEIRSVNNYYKENRKILMDTLVSLGLKVYGGVNAPYLWVHFKGSKSWDVFNEILENTHIITVPGSGFGPGGEEYLRISGFGRRDHIVEASKRLQNFFNTRTKHFTYLSSTSNTN,5.8,0.7634279935629373,s^(-1),wildtype,SABIO, +train_WT_idx002499,train,kcat,esmc,5,WT,2499,1.1.3.10,Trametes ochracea,d-xylose,O=C(O)CCC(=O)C(=O)O,MGYTLWNDQIVKDEEVKIDKEDRGYQFGDGVYEVVKVYNGEMFTVNEHIDRLYASAEKIRITIPYTKDKFHQLLHELVEKNELNTGHIYFQVTRGTSPRAHQFPENTVKPVIIGYTKENPRPLENLEKGVKATFVEDIRWLRCDIKSLNLLGAVLAKQEAHEKGCYEAILHRNNTVTEGSSSNVFGIKDGILYTHPANNMILKGITRDVVIACANEINMPVKEIPFTTHEALKMDELFVTSTTSEITPVIEIDGKLIRDGKVGEWTRKLQKQFETKIPKPLHI,129.0,2.110589710299249,s^(-1),wildtype,SABIO, +train_WT_idx002500,train,kcat,esmc,5,WT,2500,1.1.3.10,Trametes ochracea,"d-glucono-1,5-lactone",CC(=O)C(=O)[O-],MMRYPEHADPVITLTAGPVNAYPEVLRGLGRTVLYDYDPAFQLLYEKVVDKAQKAMRLSNKPVILHGEPVLGLEAAAASLISPDDVVLNLASGVYGKGFGYWAKRYSPHLLEIEVPYNEAIDPQAVADMLKAHPEITVVSVCHHDTPSGTINPIDAIGALVSAHGAYLIVDAVSSFGGMKTHPEDCKADIYVTGPNKCLGAPPGLTMMGVSERAWAKMKANPLAPRASMLSIVDWENAWSRDKPFPFTPSVSEINGLDVALDLYLNEGPEAVWARHALTAKAMRAGVTAMGLSVWAASDSIASPTTTAVRTPDGVDEKALRQAARARYGVVFSSGRGETLGKLTRIGHMGPTAQPIYAIAALTALGGAMNAAGRKLAIGKGIEAALAVIDADA,29.0,1.462397997898956,s^(-1),wildtype,SABIO, +train_WT_idx002501,train,kcat,esmc,5,WT,2501,1.1.3.10,Trametes ochracea,d-allose,C[C@H](N)C(=O)O,MMRYPEHADPVITLTAGPVNAYPEVLRGLGRTVLYDYDPAFQLLYEKVVDKAQKAMRLSNKPVILHGEPVLGLEAAAASLISPDDVVLNLASGVYGKGFGYWAKRYSPHLLEIEVPYNEAIDPQAVADMLKAHPEITVVSVCHHDTPSGTINPIDAIGALVSAHGAYLIVDAVSSFGGMKTHPEDCKADIYVTGPNKCLGAPPGLTMMGVSERAWAKMKANPLAPRASMLSIVDWENAWSRDKPFPFTPSVSEINGLDVALDLYLNEGPEAVWARHALTAKAMRAGVTAMGLSVWAASDSIASPTTTAVRTPDGVDEKALRQAARARYGVVFSSGRGETLGKLTRIGHMGPTAQPIYAIAALTALGGAMNAAGRKLAIGKGIEAALAVIDADA,41.0,1.6127838567197355,s^(-1),wildtype,SABIO, +train_WT_idx002502,train,kcat,esmc,5,WT,2502,1.1.3.10,Trametes ochracea,d-mannoheptose,Cc1ncc(CO)c(CN)c1O,MMRYPEHADPVITLTAGPVNAYPEVLRGLGRTVLYDYDPAFQLLYEKVVDKAQKAMRLSNKPVILHGEPVLGLEAAAASLISPDDVVLNLASGVYGKGFGYWAKRYSPHLLEIEVPYNEAIDPQAVADMLKAHPEITVVSVCHHDTPSGTINPIDAIGALVSAHGAYLIVDAVSSFGGMKTHPEDCKADIYVTGPNKCLGAPPGLTMMGVSERAWAKMKANPLAPRASMLSIVDWENAWSRDKPFPFTPSVSEINGLDVALDLYLNEGPEAVWARHALTAKAMRAGVTAMGLSVWAASDSIASPTTTAVRTPDGVDEKALRQAARARYGVVFSSGRGETLGKLTRIGHMGPTAQPIYAIAALTALGGAMNAAGRKLAIGKGIEAALAVIDADA,18.0,1.255272505103306,s^(-1),wildtype,SABIO, +train_WT_idx002503,train,kcat,esmc,5,WT,2503,1.1.3.10,Trametes ochracea,o2,N[C@@H](CCC(=O)O)C(=O)O,MEKPIFVTQPNLPPLEEFIPYLEIIWQNKQFTNNGPMHQKLEKKLCEFLGVEYISLFNNGTIALITAVQALGVKGEVITTPYSFVATAHSLVLNGLKPVFVDIDPKTLNIDPRRIEEAITPETQAIMPVHCYGNPCDTQAIADIAQKYNLKVIYDAAHAFGVEDDDGSVLRHGDLSVLSFHATKVFSTFEGGAIVCNSKEMKEKIDRLKNFGYIDETNINIIGSNGKMSEVNAAFGLLQLEHMDTFLRGRMNADMFYRQKLKDITGISIVIPSGQKISNFSYFPILVESDFPLSRDELFNYLKNQNIFARRYFYPVIPDFQAYLNVGEVCDVKNAREIASKVLCLPMHAELSSDILEYIVSTIREIK,0.74,-0.13076828026902382,s^(-1),wildtype,SABIO, +train_WT_idx002504,train,kcat,esmc,5,WT,2504,1.1.3.10,Trametes ochracea,o2,NCCCC[C@H](N)C(=O)O,MVSLMFFSSASPLCSSPSKIPKASLDFEMKKLGGSTKLVRNVNLEKLKNNYLFPEINRRELEHIEKHPNVQLISLGTGDTTEPIPEQITSHMSNFAHGLSTVEGYRGYGLEQGNKTLRKAIAETFYRDLHVKSNEVFVSDGAQSDISRLQLLLGSNVTIAVQDPTFPAYIDSSVIIGQTGHFHEKTKKYQNVVYMPCGPNNSFFPDLAMTPRTDVIFFCSPNNPTGYVASRKQLHQLVDFAKTNGSIIIFDSAYAAFIEDGSPRSIYEIPGAREVAIEVSSFSKFAGFTGVRLGWSIIPDELLYSNGFPIINDFHRIVTTSFNGASNIAQAGGLACLSSGGLKEIRSVNNYYKENRKILMDTLVSLGLKVYGGVNAPYLWVHFKGSKSWDVFNEILENTHIITVPGSGFGPGGEEYLRISGFGRRDHIVEASKRLQNFFNTRTKHFTYLSSTSNTN,4.42,0.6454222693490919,s^(-1),wildtype,SABIO, +train_WT_idx002505,train,kcat,esmc,5,WT,2505,1.1.3.10,Trametes ochracea,"1,4-benzoquinone",O=C(O)CCC(=O)C(=O)O,MSSTHQLVSSMISSSSSTFLAPSNFNLRTRNACLPMAKRVNTCKCVATPQEKIEYKTKVSRNSNMSKLQAGYLFPEIARRRSAHLLKYPDAQVISLGIGDTTEPIPEVITSAMAKKAHELSTIEGYSGYGAEQGAKPLRAAIAKTFYGGLGIGDDDVFVSDGAKCDISRLQVMFGSNVTIAVQDPSYPAYVDSSVIMGQTGQFNTDVQKYGNIEYMRCTPENGFFPDLSTVGRTDIIFFCSPNNPTGAAATREQLTQLVEFAKKNGSIIVYDSAYAMYMSDDNPRSIFEIPGAEEVAMETASFSKYAGFTGVRLGWTVIPKKLLYSDGFPVAKDFNRIICTCFNGASNISQAGALACLTPEGLEAMHKVIGFYKENTNIIIDTFTSLGYDVYGGKNAPYVWVHFPNQSSWDVFAEILEKTHVVTTPGSGFGPGGEGFVRVSAFGHRENILEACRRFKQLYK,2.83,0.4517864355242902,s^(-1),wildtype,SABIO, +train_WT_idx002506,train,kcat,esmc,5,WT,2506,1.1.3.10,Trametes ochracea,"1,4-benzoquinone",N[C@@H](CCCC(=O)O)C(=O)O,MNYARFITAASAARNPSPIRTMTDILSRGPKSMISLAGGLPNPNMFPFKTAVITVENGKTIQFGEEMMKRALQYSPSAGIPELLSWLKQLQIKLHNPPTIHYPPSQGQMDLCVTSGSQQGLCKVFEMIINPGDNVLLDEPAYSGTLQSLHPLGCNIINVASDESGIVPDSLRDILSRWKPEDAKNPQKNTPKFLYTVPNGNNPTGNSLTSERKKEIYELARKYDFLIIEDDPYYFLQFNKFRVPTFLSMDVDGRVIRADSFSKIISSGLRIGFLTGPKPLIERVILHIQVSTLHPSTFNQLMISQLLHEWGEEGFMAHVDRVIDFYSNQKDAILAAADKWLTGLAEWHVPAAGMFLWIKVKGINDVKELIEEKAVKMGVLMLPGNAFYVDSSAPSPYLRASFSSASPEQMDVAFQVLAQLIKESL,2.99,0.4756711883244297,s^(-1),wildtype,SABIO, +train_WT_idx002507,train,kcat,esmc,5,WT,2507,1.1.3.10,Trametes ochracea,"1,4-benzoquinone",CSCC[C@H](N)C(=O)O,MNYARFITAASAARNPSPIRTMTDILSRGPKSMISLAGGLPNPNMFPFKTAVITVENGKTIQFGEEMMKRALQYSPSAGIPELLSWLKQLQIKLHNPPTIHYPPSQGQMDLCVTSGSQQGLCKVFEMIINPGDNVLLDEPAYSGTLQSLHPLGCNIINVASDESGIVPDSLRDILSRWKPEDAKNPQKNTPKFLYTVPNGNNPTGNSLTSERKKEIYELARKYDFLIIEDDPYYFLQFNKFRVPTFLSMDVDGRVIRADSFSKIISSGLRIGFLTGPKPLIERVILHIQVSTLHPSTFNQLMISQLLHEWGEEGFMAHVDRVIDFYSNQKDAILAAADKWLTGLAEWHVPAAGMFLWIKVKGINDVKELIEEKAVKMGVLMLPGNAFYVDSSAPSPYLRASFSSASPEQMDVAFQVLAQLIKESL,3.44,0.5365584425715301,s^(-1),wildtype,BRENDA, +train_WT_idx002510,train,kcat,esmc,5,WT,2510,1.1.3.10,Trametes ochracea,"2,6-dichloroindophenol",CC(C)C[C@H](N)C(=O)O,MKPLSWSEAFGKGAGRIQASTIRELLKLTQRPGILSFAGGLPAPELFPKEEAAEAAARILREKGEVALQYSPTEGYAPLRAFVAEWIGVRPEEVLITTGSQQALDLVGKVFLDEGSPVLLEAPSYMGAIQAFRLQGPRFLTVPAGEEGPDLDALEEVLKRERPRFLYLIPSFQNPTGGLTPLPARKRLLQMVMERGLVVVEDDAYRELYFGEARLPSLFELAREAGYPGVIYLGSFSKVLSPGLRVAFAVAHPEALQKLVQAKQGADLHTPMLNQMLVHELLKEGFSERLERVRRVYREKAQAMLHALDREVPKEVRYTRPKGGMFVWMELPKGLSAEGLFRRALEENVAFVPGGPFFANGGGENTLRLSYATLDREGIAEGVRRLGRALKGLLALV,5.1,0.7075701760979364,s^(-1),wildtype,SABIO, +train_WT_idx002512,train,kcat,esmc,5,WT,2512,1.1.3.15,Homo sapiens,glycolate,CC(C)C(=O)C(=O)O,MAAAALGQIWARKLLSVPWLLCGPRRYASSSFKAADLQLEMTQKPHKKPGPGEPLVFGKTFTDHMLMVEWNDKGWGQPRIQPFQNLTLHPASSSLHYSLQLFEGMKAFKGKDQQVRLFRPWLNMDRMLRSAMRLCLPSFDKLELLECIRRLIEVDKDWVPDAAGTSLYVRPVLIGNEPSLGVSQPTRALLFVILCPVGAYFPGGSVTPVSLLADPAFIRAWVGGVGNYKLGGNYGPTVLVQQEALKRGCEQVLWLYGPDHQLTEVGTMNIFVYWTHEDGVLELVTPPLNGVILPGVVRQSLLDMAQTWGEFRVVERTITMKQLLRALEEGRVREVFGSGTACQVCPVHRILYKDRNLHIPTMENGPELILRFQKELKEIQYGIRAHEWMFPV,230.0,2.361727836017593,s^(-1),wildtype,SABIO, +train_WT_idx002513,train,kcat,esmc,5,WT,2513,1.1.3.15,Homo sapiens,glycolate,CC(C)[C@H](N)C(=O)O,MAAAALGQIWARKLLSVPWLLCGPRRYASSSFKAADLQLEMTQKPHKKPGPGEPLVFGKTFTDHMLMVEWNDKGWGQPRIQPFQNLTLHPASSSLHYSLQLFEGMKAFKGKDQQVRLFRPWLNMDRMLRSAMRLCLPSFDKLELLECIRRLIEVDKDWVPDAAGTSLYVRPVLIGNEPSLGVSQPTRALLFVILCPVGAYFPGGSVTPVSLLADPAFIRAWVGGVGNYKLGGNYGPTVLVQQEALKRGCEQVLWLYGPDHQLTEVGTMNIFVYWTHEDGVLELVTPPLNGVILPGVVRQSLLDMAQTWGEFRVVERTITMKQLLRALEEGRVREVFGSGTACQVCPVHRILYKDRNLHIPTMENGPELILRFQKELKEIQYGIRAHEWMFPV,231.5,2.364550995353972,s^(-1),wildtype,SABIO, +train_WT_idx002514,train,kcat,esmc,5,WT,2514,1.1.3.15,Homo sapiens,glycolate,N[C@@H](CO)C(=O)O,MDYMYGPGRHHLFVPGPVNIPEPVIRAMNRNNEDYRSPAIPALTKTLLEDVKKIFKTTSGTPFLFPTTGTGAWESALTNTLSPGDRIVSFLIGQFSLLWIDQQKRLNFNVDVVESDWGQGANLQVLASKLSQDENHTIKAICIVHNETATGVTNDISAVRTLLDHYKHPALLLVDGVSSICALDFRMDEWGVDVALTGSQKALSLPTGLGIVCASPKALEATKTSKSLKVFFDWNDYLKFYKLGTYWPYTPSIQLLYGLRAALDLIFEEGLENIIARHARLGKATRLAVEAWGLKNCTQKEEWISNTVTAVMVPPHIDGSEIVRRAWQRYNLSLGLGLNKVAGKVFRIGHLGNVNELQLLGCLAGVEMILKDVGYPVVMGSGVAAASTYLQHHIPLIPSRI,6.4,0.8061799739838872,s^(-1),wildtype,SABIO, +train_WT_idx002515,train,kcat,esmc,5,WT,2515,1.1.3.15,Homo sapiens,glycolate,C[C@H](N)C(=O)O,MDYMYGPGRHHLFVPGPVNIPEPVIRAMNRNNEDYRSPAIPALTKTLLEDVKKIFKTTSGTPFLFPTTGTGAWESALTNTLSPGDRIVSFLIGQFSLLWIDQQKRLNFNVDVVESDWGQGANLQVLASKLSQDENHTIKAICIVHNETATGVTNDISAVRTLLDHYKHPALLLVDGVSSICALDFRMDEWGVDVALTGSQKALSLPTGLGIVCASPKALEATKTSKSLKVFFDWNDYLKFYKLGTYWPYTPSIQLLYGLRAALDLIFEEGLENIIARHARLGKATRLAVEAWGLKNCTQKEEWISNTVTAVMVPPHIDGSEIVRRAWQRYNLSLGLGLNKVAGKVFRIGHLGNVNELQLLGCLAGVEMILKDVGYPVVMGSGVAAASTYLQHHIPLIPSRI,2.86,0.456366033129043,s^(-1),wildtype,SABIO, +train_WT_idx002517,train,kcat,esmc,5,WT,2517,1.1.3.15,Homo sapiens,glycolate,O=C(O)C(=O)Cc1ccc([O-])cc1,MDSYVIQTDVDDSLSSVLDVHVNIGGRNSVQGRKKGRKARWDVRPSDMSNKTFNPIRAIVDNMKVQPNPNKTVISLSIGDPTVFGNLPTDPEVTQAMKDALDSGKYNGYAPSIGYLSSREEVASYYHCHEAPLEAKDVILTSGCSQAIELCLAVLANPGQNILIPRPGFSLYRTLAESMGIEVKLYNLLPEKSWEIDLKQLESLIDEKTACLVVNNPSNPCGSVFSKRHLQKILAVAERQCVPILADEIYGDMVFSDCKYEPLANLSTNVPILSCGGLAKRWLVPGWRLGWILIHDRRDIFGNEIRDGLVKLSQRILGPCTIVQGALKSILQRTPQEFYHDTLSFLKSNADLCYGALAAIPGLQPVRPSGAMYLMVGIEMEHFPEFENDVEFTERLIAEQAVHCLPATCFEYPNFFRVVITVPEVMMLEACSRIQEFCEQHYHCAEGSQEECDK,165.0,2.2174839442139063,s^(-1),wildtype,BRENDA, +train_WT_idx002518,train,kcat,esmc,5,WT,2518,1.1.3.15,Homo sapiens,glycolate,O=C(O)C(=O)COP(=O)(O)O,MAQIFNFSSGPAMLPAEVLKQAQQELRDWNGLGTSVMEVSHRGKEFIQVAEEAEKDFRDLLNVPSNYKVLFCHGGGRGQFAAVPLNILGDKTTADYVDAGYWAASAIKEAKKYCTPNVFDAKVTVDGLRAVKPMREWQLSDNAAYMHYCPNETIDGIAIDETPDFGADVVVAADFSSTILSRPIDVSRYGVIYAGAQKNIGPAGLTIVIVREDLLGKANIACPSILDYSILNDNGSMFNTPPTFAWYLSGLVFKWLKANGGVAEMDKINQQKAELLYGVIDNSDFYRNDVAKANRSRMNVPFQLADSALDKLFLEESFAAGLHALKGHRVVGGMRASIYNAMPLEGVKALTDFMVEFERRHG,1.75,0.24303804868629444,s^(-1),wildtype,BRENDA, +train_WT_idx002519,train,kcat,esmc,5,WT,2519,1.1.3.15,Homo sapiens,glycolate,C[C@H](N)C(=O)O,MIYDFTTKISRKNLGSLKWDLMYSQNPEVGNEVVPLSVADMEFKNPPELIEGLKKYLDETVLGYTGPTEEYKKTVKKWMKDRHQWDIETDWIINTAGVVPAVFNAVREFTKPGDGVIIITPVYYPFFMAIKNQERKIIECELLEKDGYYTIDFEKLEKLSKDKNNKALLFCSPHNPVGRVWKKDELQKIKDIVLKSDLMLWSDEIHFDLIMPGYEHTVFQSIDEQLADKTITFTAPSKTFNIAGMGMSNIIIKNPDIRERFTKSRDITSGMPFTTLGYKACEICYKECGKWLDGCIKVIDKNQRIVKDFFEVNHPEIKAPLIEGTYLQWIDFRALKMDHKAMEEFMIHKAQIFFDEGYIFGDGGIGFERINLAAPSSVIQESLERLNKALKDLKNRHLK,0.525225,-0.2796546102603084,s^(-1),wildtype,BRENDA, +train_WT_idx002520,train,kcat,esmc,5,WT,2520,1.1.3.15,Homo sapiens,glyoxylate,C[C@@H](N)C(=O)O,MIYDFTTKISRKNLGSLKWDLMYSQNPEVGNEVVPLSVADMEFKNPPELIEGLKKYLDETVLGYTGPTEEYKKTVKKWMKDRHQWDIETDWIINTAGVVPAVFNAVREFTKPGDGVIIITPVYYPFFMAIKNQERKIIECELLEKDGYYTIDFEKLEKLSKDKNNKALLFCSPHNPVGRVWKKDELQKIKDIVLKSDLMLWSDEIHFDLIMPGYEHTVFQSIDEQLADKTITFTAPSKTFNIAGMGMSNIIIKNPDIRERFTKSRDITSGMPFTTLGYKACEICYKECGKWLDGCIKVIDKNQRIVKDFFEVNHPEIKAPLIEGTYLQWIDFRALKMDHKAMEEFMIHKAQIFFDEGYIFGDGGIGFERINLAAPSSVIQESLERLNKALKDLKNRHLK,0.70005,-0.15487094005916288,s^(-1),wildtype,SABIO, +train_WT_idx002522,train,kcat,esmc,5,WT,2522,1.1.3.15,Homo sapiens,glyoxylate,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MTTDDLAFDQRHIWHPYTSMTSPLPVYPVVSAEGCELILSDGRRLVDGMSSWWAAIHGYNHPQLNAAMKSQIDAMSHVMFGGITHAPAIELCRKLVAMTPQPLECVFLADSGSVAVEVAMKMALQYWQAKGEARQRFLTFRNGYHGDTFGAMSVCDPDNSMHSLWKGYLPENLFAPAPQSRMDGEWDERDMVGFARLMAAHRHEIAAVIIEPIVQGAGGMRMYHPEWLKRIRKICDREGILLIADEIATGFGRTGKLFACEHAEIAPDILCLGKALTGGTMTLSATLTTREVAETISNGEAGCFMHGPTFMGNPLACAAANASLAILESGDWQQQVADIEVQLREQLAPARDAEMVADVRVLGAIGVVETTHPVNMAALQKFFVEQGVWIRPFGKLIYLMPPYIILPQQLQRLTAAVNRAVQDETFFCQ,0.0145,-1.8386319977650252,s^(-1),wildtype,BRENDA, +train_WT_idx002523,train,kcat,esmc,5,WT,2523,1.1.3.15,Homo sapiens,glyoxylate,C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MAAATGGLTPEQIIAVDGAHLWHPYSSIGREAVSPVVAVAAHGAWLTLIRDGQPIEVLDAMSSWWTAIHGHGHPALDQALTTQLRVMNHVMFGGLTHEPAARLAKLLVDITPAGLDTVFFSDSGSVSVEVAAKMALQYWRGRGLPGKRRLMTWRGGYHGDTFLAMSICDPHGGMHSLWTDVLAAQVFAPQVPRDYDPAYSAAFEAQLAQHAGELAAVVVEPVVQGAGGMRFHDPRYLHDLRDICRRYEVLLIFDEIATGFGRTGALFAADHAGVSPDIMCVGKALTGGYLSLAATLCTADVAHTISAGAAGALMHGPTFMANPLACAVSVASVELLLGQDWRTRITELAAGLTAGLDTARALPAVTDVRVCGAIGVIECDRPVDLAVATPAALDRGVWLRPFRNLVYAMPPYICTPAEITQITSAMVEVARLVGSLP,0.012,-1.9208187539523751,s^(-1),wildtype,BRENDA, +train_WT_idx002524,train,kcat,esmc,5,WT,2524,1.1.3.15,Homo sapiens,o2,Nc1ncnc2c1ncn2[C@@H]1O[C@H](C[C@@H](N)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]1O,MAAATGGLTPEQIIAVDGAHLWHPYSSIGREAVSPVVAVAAHGAWLTLIRDGQPIEVLDAMSSWWTAIHGHGHPALDQALTTQLRVMNHVMFGGLTHEPAARLAKLLVDITPAGLDTVFFSDSGSVSVEVAAKMALQYWRGRGLPGKRRLMTWRGGYHGDTFLAMSICDPHGGMHSLWTDVLAAQVFAPQVPRDYDPAYSAAFEAQLAQHAGELAAVVVEPVVQGAGGMRFHDPRYLHDLRDICRRYEVLLIFDEIATGFGRTGALFAADHAGVSPDIMCVGKALTGGYLSLAATLCTADVAHTISAGAAGALMHGPTFMANPLACAVSVASVELLLGQDWRTRITELAAGLTAGLDTARALPAVTDVRVCGAIGVIECDRPVDLAVATPAALDRGVWLRPFRNLVYAMPPYICTPAEITQITSAMVEVARLVGSLP,0.009,-2.0457574905606752,s^(-1),wildtype,SABIO, +train_WT_idx002525,train,kcat,esmc,5,WT,2525,1.1.3.15,Homo sapiens,o2,Nc1ccccc1C(=O)C[C@H](N)C(=O)O,MMFLRNHNSVGGAIRTAVVLQDLQFIVSNKSSALTGAVSSVHRQQIRTMSSTSNETMHNKFDLPKRYQGSTKSVWVEYIQLAAQYKPLNLGQGFPDYHAPKYALDALAAAANSPDPLANQYTRGFGHPRLVQALSKLYSQLVDRTINPMTEVLVTVGAYEALYATIQGHVDEGDEVIIIEPFFDCYEPMVKAAGGIPRFIPLKPNKTGGTISSADWVLDNNELEALFNEKTKMIIINTPHNPLGKVMDRAELEVVANLCKKWNVLCVSDEVYEHMVFEPFEHIRICTLPGMWERTITIGSAGKTFSLTGWKIGWAYGPEALLKNLQMVHQNCVYTCATPIQEAIAVGFETELKRLKSPECYFNSISGELMAKRDYMASFLAEVGMNPTVPQGGYFMVADWSSLDSKVDLTQETDARKDYRFTKWMTKSVGLQGIPPSAFYSEPNKHLGEDFVRYCFFKKDENLQKAAEILRKWKGSS,87.4333335,1.9416770366985494,s^(-1),wildtype,SABIO, +train_WT_idx002526,train,kcat,esmc,5,WT,2526,1.1.3.15,Escherichia coli,(s)-2-hydroxyglutarate,CCC(=O)C(=O)O,MMFLRNHNSVGGAIRTAVVLQDLQFIVSNKSSALTGAVSSVHRQQIRTMSSTSNETMHNKFDLPKRYQGSTKSVWVEYIQLAAQYKPLNLGQGFPDYHAPKYALDALAAAANSPDPLANQYTRGFGHPRLVQALSKLYSQLVDRTINPMTEVLVTVGAYEALYATIQGHVDEGDEVIIIEPFFDCYEPMVKAAGGIPRFIPLKPNKTGGTISSADWVLDNNELEALFNEKTKMIIINTPHNPLGKVMDRAELEVVANLCKKWNVLCVSDEVYEHMVFEPFEHIRICTLPGMWERTITIGSAGKTFSLTGWKIGWAYGPEALLKNLQMVHQNCVYTCATPIQEAIAVGFETELKRLKSPECYFNSISGELMAKRDYMASFLAEVGMNPTVPQGGYFMVADWSSLDSKVDLTQETDARKDYRFTKWMTKSVGLQGIPPSAFYSEPNKHLGEDFVRYCFFKKDENLQKAAEILRKWKGSS,9.35,0.9708116108725178,s^(-1),wildtype,SABIO, +train_WT_idx002527,train,kcat,esmc,5,WT,2527,1.1.3.15,Homo sapiens,2-hydroxyoctanoate,Cc1ncc(COP(=O)(O)O)c(C=O)c1O,MNYARFITAASAARNPSPIRTMTDILSRGPKSMISLAGGLPNPNMFPFKTAVITVENGKTIQFGEEMMKRALQYSPSAGIPELLSWLKQLQIKLHNPPTIHYPPSQGQMDLCVTSGSQQGLCKVFEMIINPGDNVLLDEPAYSGTLQSLHPLGCNIINVASDESGIVPDSLRDILSRWKPEDAKNPQKNTPKFLYTVPNGNNPTGNSLTSERKKEIYELARKYDFLIIEDDPYYFLQFNKFRVPTFLSMDVDGRVIRADSFSKIISSGLRIGFLTGPKPLIERVILHIQVSTLHPSTFNQLMISQLLHEWGEEGFMAHVDRVIDFYSNQKDAILAAADKWLTGLAEWHVPAAGMFLWIKVKGINDVKELIEEKAVKMGVLMLPGNAFYVDSSAPSPYLRASFSSASPEQMDVAFQVLAQLIKESL,9.755,0.989227273730537,s^(-1),wildtype,SABIO, +train_WT_idx002528,train,kcat,esmc,5,WT,2528,1.1.3.21,Mycoplasma pneumoniae,o2,NCCCC(=O)O,MNYARFITAASAARNPSPIRTMTDILSRGPKSMISLAGGLPNPNMFPFKTAVITVENGKTIQFGEEMMKRALQYSPSAGIPELLSWLKQLQIKLHNPPTIHYPPSQGQMDLCVTSGSQQGLCKVFEMIINPGDNVLLDEPAYSGTLQSLHPLGCNIINVASDESGIVPDSLRDILSRWKPEDAKNPQKNTPKFLYTVPNGNNPTGNSLTSERKKEIYELARKYDFLIIEDDPYYFLQFNKFRVPTFLSMDVDGRVIRADSFSKIISSGLRIGFLTGPKPLIERVILHIQVSTLHPSTFNQLMISQLLHEWGEEGFMAHVDRVIDFYSNQKDAILAAADKWLTGLAEWHVPAAGMFLWIKVKGINDVKELIEEKAVKMGVLMLPGNAFYVDSSAPSPYLRASFSSASPEQMDVAFQVLAQLIKESL,2.62,0.41830129131974547,s^(-1),wildtype,SABIO, +train_WT_idx002529,train,kcat,esmc,5,WT,2529,1.1.3.21,Mycoplasma pneumoniae,sn-glycerol 3-phosphate,O=C(O)CCC(=O)C(=O)O,MNYARFITAASAARNPSPIRTMTDILSRGPKSMISLAGGLPNPNMFPFKTAVITVENGKTIQFGEEMMKRALQYSPSAGIPELLSWLKQLQIKLHNPPTIHYPPSQGQMDLCVTSGSQQGLCKVFEMIINPGDNVLLDEPAYSGTLQSLHPLGCNIINVASDESGIVPDSLRDILSRWKPEDAKNPQKNTPKFLYTVPNGNNPTGNSLTSERKKEIYELARKYDFLIIEDDPYYFLQFNKFRVPTFLSMDVDGRVIRADSFSKIISSGLRIGFLTGPKPLIERVILHIQVSTLHPSTFNQLMISQLLHEWGEEGFMAHVDRVIDFYSNQKDAILAAADKWLTGLAEWHVPAAGMFLWIKVKGINDVKELIEEKAVKMGVLMLPGNAFYVDSSAPSPYLRASFSSASPEQMDVAFQVLAQLIKESL,7.669166499999999,0.8847481665408268,s^(-1),wildtype,SABIO, +train_WT_idx002530,train,kcat,esmc,5,WT,2530,1.1.3.38,Penicillium simplicissimum,creosol,CCCCC(=O)C(=O)[O-],MNYARFITAASAARNPSPIRTMTDILSRGPKSMISLAGGLPNPNMFPFKTAVITVENGKTIQFGEEMMKRALQYSPSAGIPELLSWLKQLQIKLHNPPTIHYPPSQGQMDLCVTSGSQQGLCKVFEMIINPGDNVLLDEPAYSGTLQSLHPLGCNIINVASDESGIVPDSLRDILSRWKPEDAKNPQKNTPKFLYTVPNGNNPTGNSLTSERKKEIYELARKYDFLIIEDDPYYFLQFNKFRVPTFLSMDVDGRVIRADSFSKIISSGLRIGFLTGPKPLIERVILHIQVSTLHPSTFNQLMISQLLHEWGEEGFMAHVDRVIDFYSNQKDAILAAADKWLTGLAEWHVPAAGMFLWIKVKGINDVKELIEEKAVKMGVLMLPGNAFYVDSSAPSPYLRASFSSASPEQMDVAFQVLAQLIKESL,4.829166499999999,0.6838721792633966,s^(-1),wildtype,SABIO, +train_WT_idx002531,train,kcat,esmc,5,WT,2531,1.1.3.38,Penicillium simplicissimum,eugenol,O=C(O)C(=O)Cc1ccccc1,MNYARFITAASAARNPSPIRTMTDILSRGPKSMISLAGGLPNPNMFPFKTAVITVENGKTIQFGEEMMKRALQYSPSAGIPELLSWLKQLQIKLHNPPTIHYPPSQGQMDLCVTSGSQQGLCKVFEMIINPGDNVLLDEPAYSGTLQSLHPLGCNIINVASDESGIVPDSLRDILSRWKPEDAKNPQKNTPKFLYTVPNGNNPTGNSLTSERKKEIYELARKYDFLIIEDDPYYFLQFNKFRVPTFLSMDVDGRVIRADSFSKIISSGLRIGFLTGPKPLIERVILHIQVSTLHPSTFNQLMISQLLHEWGEEGFMAHVDRVIDFYSNQKDAILAAADKWLTGLAEWHVPAAGMFLWIKVKGINDVKELIEEKAVKMGVLMLPGNAFYVDSSAPSPYLRASFSSASPEQMDVAFQVLAQLIKESL,4.4316665,0.6465670706149227,s^(-1),wildtype,SABIO, +train_WT_idx002532,train,kcat,esmc,5,WT,2532,1.1.3.38,Penicillium simplicissimum,4-(methoxymethyl)phenol,Nc1ccccc1C(=O)C[C@H](N)C(=O)O,MNYARFITAASAARNPSPIRTMTDILSRGPKSMISLAGGLPNPNMFPFKTAVITVENGKTIQFGEEMMKRALQYSPSAGIPELLSWLKQLQIKLHNPPTIHYPPSQGQMDLCVTSGSQQGLCKVFEMIINPGDNVLLDEPAYSGTLQSLHPLGCNIINVASDESGIVPDSLRDILSRWKPEDAKNPQKNTPKFLYTVPNGNNPTGNSLTSERKKEIYELARKYDFLIIEDDPYYFLQFNKFRVPTFLSMDVDGRVIRADSFSKIISSGLRIGFLTGPKPLIERVILHIQVSTLHPSTFNQLMISQLLHEWGEEGFMAHVDRVIDFYSNQKDAILAAADKWLTGLAEWHVPAAGMFLWIKVKGINDVKELIEEKAVKMGVLMLPGNAFYVDSSAPSPYLRASFSSASPEQMDVAFQVLAQLIKESL,6.7,0.8260748027008264,s^(-1),wildtype,SABIO, +train_WT_idx002533,train,kcat,esmc,5,WT,2533,1.1.3.4,Penicillium amagasakiense,beta-d-glucose,O=C(O)C(=O)Cc1c[nH]c2ccccc12,MNYARFITAASAARNPSPIRTMTDILSRGPKSMISLAGGLPNPNMFPFKTAVITVENGKTIQFGEEMMKRALQYSPSAGIPELLSWLKQLQIKLHNPPTIHYPPSQGQMDLCVTSGSQQGLCKVFEMIINPGDNVLLDEPAYSGTLQSLHPLGCNIINVASDESGIVPDSLRDILSRWKPEDAKNPQKNTPKFLYTVPNGNNPTGNSLTSERKKEIYELARKYDFLIIEDDPYYFLQFNKFRVPTFLSMDVDGRVIRADSFSKIISSGLRIGFLTGPKPLIERVILHIQVSTLHPSTFNQLMISQLLHEWGEEGFMAHVDRVIDFYSNQKDAILAAADKWLTGLAEWHVPAAGMFLWIKVKGINDVKELIEEKAVKMGVLMLPGNAFYVDSSAPSPYLRASFSSASPEQMDVAFQVLAQLIKESL,1.485,0.1717264536532312,s^(-1),wildtype,SABIO, +train_WT_idx002534,train,kcat,esmc,5,WT,2534,1.1.3.4,Penicillium amagasakiense,beta-d-glucose,CCCC(=O)C(=O)[O-],MNYARFITAASAARNPSPIRTMTDILSRGPKSMISLAGGLPNPNMFPFKTAVITVENGKTIQFGEEMMKRALQYSPSAGIPELLSWLKQLQIKLHNPPTIHYPPSQGQMDLCVTSGSQQGLCKVFEMIINPGDNVLLDEPAYSGTLQSLHPLGCNIINVASDESGIVPDSLRDILSRWKPEDAKNPQKNTPKFLYTVPNGNNPTGNSLTSERKKEIYELARKYDFLIIEDDPYYFLQFNKFRVPTFLSMDVDGRVIRADSFSKIISSGLRIGFLTGPKPLIERVILHIQVSTLHPSTFNQLMISQLLHEWGEEGFMAHVDRVIDFYSNQKDAILAAADKWLTGLAEWHVPAAGMFLWIKVKGINDVKELIEEKAVKMGVLMLPGNAFYVDSSAPSPYLRASFSSASPEQMDVAFQVLAQLIKESL,2.655,0.42406452541748785,s^(-1),wildtype,SABIO, +train_WT_idx002536,train,kcat,esmc,5,WT,2536,1.1.3.4,Penicillium amagasakiense,beta-d-glucose,O=C(O)C(=O)Cc1ccc(O)cc1,MNYARFITAASAARNPSPIRTMTDILSRGPKSMISLAGGLPNPNMFPFKTAVITVENGKTIQFGEEMMKRALQYSPSAGIPELLSWLKQLQIKLHNPPTIHYPPSQGQMDLCVTSGSQQGLCKVFEMIINPGDNVLLDEPAYSGTLQSLHPLGCNIINVASDESGIVPDSLRDILSRWKPEDAKNPQKNTPKFLYTVPNGNNPTGNSLTSERKKEIYELARKYDFLIIEDDPYYFLQFNKFRVPTFLSMDVDGRVIRADSFSKIISSGLRIGFLTGPKPLIERVILHIQVSTLHPSTFNQLMISQLLHEWGEEGFMAHVDRVIDFYSNQKDAILAAADKWLTGLAEWHVPAAGMFLWIKVKGINDVKELIEEKAVKMGVLMLPGNAFYVDSSAPSPYLRASFSSASPEQMDVAFQVLAQLIKESL,0.39166665,-0.407083406592524,s^(-1),wildtype,SABIO, +train_WT_idx002537,train,kcat,esmc,5,WT,2537,1.1.3.4,Penicillium amagasakiense,beta-d-glucose,O=C(O)CCCC(=O)C(=O)O,MNYARFITAASAARNPSPIRTMTDILSRGPKSMISLAGGLPNPNMFPFKTAVITVENGKTIQFGEEMMKRALQYSPSAGIPELLSWLKQLQIKLHNPPTIHYPPSQGQMDLCVTSGSQQGLCKVFEMIINPGDNVLLDEPAYSGTLQSLHPLGCNIINVASDESGIVPDSLRDILSRWKPEDAKNPQKNTPKFLYTVPNGNNPTGNSLTSERKKEIYELARKYDFLIIEDDPYYFLQFNKFRVPTFLSMDVDGRVIRADSFSKIISSGLRIGFLTGPKPLIERVILHIQVSTLHPSTFNQLMISQLLHEWGEEGFMAHVDRVIDFYSNQKDAILAAADKWLTGLAEWHVPAAGMFLWIKVKGINDVKELIEEKAVKMGVLMLPGNAFYVDSSAPSPYLRASFSSASPEQMDVAFQVLAQLIKESL,4.8391665,0.6847705650280796,s^(-1),wildtype,SABIO, +train_WT_idx002538,train,kcat,esmc,5,WT,2538,1.1.3.4,Penicillium amagasakiense,beta-d-glucose,CCC(C)C(=O)C(=O)[O-],MNYARFITAASAARNPSPIRTMTDILSRGPKSMISLAGGLPNPNMFPFKTAVITVENGKTIQFGEEMMKRALQYSPSAGIPELLSWLKQLQIKLHNPPTIHYPPSQGQMDLCVTSGSQQGLCKVFEMIINPGDNVLLDEPAYSGTLQSLHPLGCNIINVASDESGIVPDSLRDILSRWKPEDAKNPQKNTPKFLYTVPNGNNPTGNSLTSERKKEIYELARKYDFLIIEDDPYYFLQFNKFRVPTFLSMDVDGRVIRADSFSKIISSGLRIGFLTGPKPLIERVILHIQVSTLHPSTFNQLMISQLLHEWGEEGFMAHVDRVIDFYSNQKDAILAAADKWLTGLAEWHVPAAGMFLWIKVKGINDVKELIEEKAVKMGVLMLPGNAFYVDSSAPSPYLRASFSSASPEQMDVAFQVLAQLIKESL,0.92,-0.036212172654444715,s^(-1),wildtype,SABIO, +train_WT_idx002539,train,kcat,esmc,5,WT,2539,1.1.3.4,Penicillium amagasakiense,beta-d-glucose,CC(=O)C(=O)[O-],MNYARFITAASAARNPSPIRTMTDILSRGPKSMISLAGGLPNPNMFPFKTAVITVENGKTIQFGEEMMKRALQYSPSAGIPELLSWLKQLQIKLHNPPTIHYPPSQGQMDLCVTSGSQQGLCKVFEMIINPGDNVLLDEPAYSGTLQSLHPLGCNIINVASDESGIVPDSLRDILSRWKPEDAKNPQKNTPKFLYTVPNGNNPTGNSLTSERKKEIYELARKYDFLIIEDDPYYFLQFNKFRVPTFLSMDVDGRVIRADSFSKIISSGLRIGFLTGPKPLIERVILHIQVSTLHPSTFNQLMISQLLHEWGEEGFMAHVDRVIDFYSNQKDAILAAADKWLTGLAEWHVPAAGMFLWIKVKGINDVKELIEEKAVKMGVLMLPGNAFYVDSSAPSPYLRASFSSASPEQMDVAFQVLAQLIKESL,0.36166665,-0.4416915365486852,s^(-1),wildtype,SABIO, +train_WT_idx002541,train,kcat,esmc,5,WT,2541,1.1.3.4,Penicillium amagasakiense,beta-d-glucose,C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O,MILLIDNYDSFTWNLYQYFCELGADVLVKRNDALTLADIDALKPQKIVISPGPCTPDEAGISLDVIRHYAGRLPILGVCLGHQAMAQAFGGKVVRAAKVMHGKTSPITHNGEGVFRGLANPLTVTRYHSLVVEPDSLPACFDVTAWSETREIMGIRHRQWDLEGVQFHPESILSEQGHQLLANFLHR,0.53,-0.27572413039921095,s^(-1),wildtype,SABIO, +train_WT_idx002542,train,kcat,esmc,5,WT,2542,1.1.3.4,Penicillium amagasakiense,beta-d-glucose,C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O,MKTLSPAVITLLWRQDAAEFYFSRLSHLPWAMLLHSGYADHPYSRFDIVVAEPICTLTTFGKETVVSESEKRTTTTDDPLQVLQQVLDRADIRPTHNEDLPFQGGALGLFGYDLGRRFESLPEIAEQDIVLPDMAVGIYDWALIVDHQRHTVSLLSHNDVNARRAWLESQQFSPQEDFTLTSDWQSNMTREQYGEKFRQVQEYLHSGDCYQVNLAQRFHATYSGDEWQAFLQLNQANRAPFSAFLRLEQGAILSLSPERFILCDNSEIQTRPIKGTLPRLPDPQEDSKQAVKLANSAKDRAENLMIVDLMRNDIGRVAVAGSVKVPELFVVEPFPAVHHLVSTITAQLPEQLHASDLLRAAFPGGSITGAPKVRAMEIIDELEPQRRNAWCGSIGYLSFCGNMDTSITIRTLTAINGQIFCSAGGGIVADSQEEAEYQETFDKVNRILKQLEK,0.305,-0.5157001606532141,s^(-1),wildtype,SABIO, +train_WT_idx002543,train,kcat,esmc,5,WT,2543,1.1.3.4,Penicillium amagasakiense,beta-d-glucose,N,MKTLSPAVITLLWRQDAAEFYFSRLSHLPWAMLLHSGYADHPYSRFDIVVAEPICTLTTFGKETVVSESEKRTTTTDDPLQVLQQVLDRADIRPTHNEDLPFQGGALGLFGYDLGRRFESLPEIAEQDIVLPDMAVGIYDWALIVDHQRHTVSLLSHNDVNARRAWLESQQFSPQEDFTLTSDWQSNMTREQYGEKFRQVQEYLHSGDCYQVNLAQRFHATYSGDEWQAFLQLNQANRAPFSAFLRLEQGAILSLSPERFILCDNSEIQTRPIKGTLPRLPDPQEDSKQAVKLANSAKDRAENLMIVDLMRNDIGRVAVAGSVKVPELFVVEPFPAVHHLVSTITAQLPEQLHASDLLRAAFPGGSITGAPKVRAMEIIDELEPQRRNAWCGSIGYLSFCGNMDTSITIRTLTAINGQIFCSAGGGIVADSQEEAEYQETFDKVNRILKQLEK,0.032,-1.494850021680094,s^(-1),wildtype,SABIO, +train_WT_idx002544,train,kcat,esmc,5,WT,2544,1.1.3.4,Penicillium amagasakiense,beta-d-glucose,N=C(O)CC[C@H](N)C(=O)O,MILLIDNYDSFTWNLYQYFCELGADVLVKRNDALTLADIDALKPQKIVISPGPCTPDEAGISLDVIRHYAGRLPILGVCLGHQAMAQAFGGKVVRAAKVMHGKTSPITHNGEGVFRGLANPLTVTRYHSLVVEPDSLPACFDVTAWSETREIMGIRHRQWDLEGVQFHPESILSEQGHQLLANFLHR,0.000114,-3.9430951486635273,s^(-1),wildtype,SABIO, +train_WT_idx002547,train,kcat,esmc,5,WT,2547,1.1.3.4,Aspergillus niger,beta-d-glucose,C=C(O[C@@H]1C=C(C(=O)O)C=C[C@H]1O)C(=O)O,MILMIDNYDSFTYNLVQYLGELGEELVVKRNDSITIDEIEELSPDFLMISPGPCSPDEAGISLEAIKHFAGKIPIFGVCLGHQSIAQVFGGDVVRAERLMHGKTSDIEHDGKTIFEGLKNPLVATRYHSLIVKPETLPSCFTVTAQTKEGEIMAIRHNDLPIEGVQFHPESIMTSFGKEMLRNFIETYRKEVIA,0.005,-2.3010299956639813,s^(-1),wildtype,SABIO, +train_WT_idx002548,train,kcat,esmc,5,WT,2548,1.1.3.4,Aspergillus niger,beta-d-glucose,N,MAQRRPAGKKIPFQKDSFLQQFEKLAQSRKHHVLLESARGGRYSIAGLDPIATVKGKDGITTIKHGDEMLFKEGDPLRAFHSWFKTLETETNHEFPDFQGGAIGFLSYDYARYIENFKMLSLDDLETPDIYFLVFDDIAVYDHQEESLWLITHVNGSDQETADVKLSELEQMWLTELPAVTSREMKPETAGSFAAPFTEDGFSQAVEKIKQYIASGDVFQVNLSIRQSQSLSVHPYQIYKTLREVNPSPYMAYLETPDFQIICGSPELLVSKKGKLLETRPIAGTRSRGKTNEEDEALANELIHNEKERAEHVMLVDLERNDLGRVSRYGSVRVNEFMAIEKYSHVMHIVSNVQGELQDGYDAVDIIHAVFPGGTITGAPKVRTMEIIEELEPTRRGLYTGSIGWFGYNHDLQFNIVIRTIYATGGQAFMQSGAGVVIDSVPKHEYKESFKKAFAMQRALELSEEETKIR,0.004,-2.3979400086720375,s^(-1),wildtype,BRENDA, +train_WT_idx002549,train,kcat,esmc,5,WT,2549,1.1.3.4,Aspergillus niger,beta-d-glucose,N,MILMIDNYDSFTYNLVQYLGELGEELVVKRNDSITIDEIEELSPDFLMISPGPCSPDEAGISLEAIKHFAGKIPIFGVCLGHQSIAQVFGGDVVRAERLMHGKTSDIEHDGKTIFEGLKNPLVATRYHSLIVKPETLPSCFTVTAQTKEGEIMAIRHNDLPIEGVQFHPESIMTSFGKEMLRNFIETYRKEVIA,0.004,-2.3979400086720375,s^(-1),wildtype,BRENDA, +train_WT_idx002550,train,kcat,esmc,5,WT,2550,1.1.3.4,Aspergillus niger,beta-d-glucose,N=C(O)CC[C@H](N)C(=O)O,MNMNFSFCSTSSELSYPSENVLRFSVASRLFSPKWKKSFISLPCRSKTTRKVLASSRYVPGKLEDLSVVKKSLPRREPVEKLGFVRTLLIDNYDSYTFNIYQALSTINGVPPVVIRNDEWTWEEAYHYLYEDVAFDNIVISPGPGSPMCPADIGICLRLLLECRDIPILGVCLGHQALGYVHGAHVVHAPEPVHGRLSGIEHDGNILFSDIPSGRNSDFKVVRYHSLIIDKESLPKELVPIAWTIYDDTGSFSEKNSCVPVNNTGSPLGNGSVIPVSEKLENRSHWPSSHVNGKQDRHILMGIMHSSFPHYGLQFHPESIATTYGSQLFKNFKDITVNYWSRCKSTSLRRRNINDTANMQVPDATQLLKELSRTRCTGNGSSYFGNPKSLFSAKTNGVDVFDMVDSSYPKPHTKLLRLKWKKHERLAHKVGGVRNIFMELFGKNRGNDTFWLDTSSSDKARGRFSFMGGKGGSLWKQLTFSLSDQSEVTSKHAGHLLIEDSQSSTEKQFLEEGFLDFLRKELSSISYDEKDFEELPFDFCGGYVGCIGYDIKVECGMPINRHKSNAPDACFFFADNVVAIDHQLDDVYILSLYEEGTAETSFLNDTEEKLISLMGLSTRKLEDQTLPVIDSSQSKTSFVPDKSREQYINDVQSCMKYIKDGESYELCLTTQNRRKIGNADPLGLYLHLRERNPAPYAAFLNFSNANLSLCSSSPERFLKLDRNGMLEAKPIKGTIARGSTPEEDEFLKLQLKLSEKNQAENLMIVDLLRNDLGRVCEPGSVHVPNLMDVESYTTVHTMVSTIRGLKKTDISPVECVRAAFPGGSMTGAPKLRSVEILDSLENCSRGLYSGSIGYFSYNGTFDLNIVIRTVIIHEDEASIGAGGAIVALSSPEDEFEEMILKTRAPANAVMEFCSDQRRQ,0.15,-0.8239087409443188,s^(-1),wildtype,BRENDA, +train_WT_idx002553,train,kcat,esmc,5,WT,2553,1.1.3.7,Pleurotus eryngii,benzyl alcohol,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSARLNNLLQHIAVKDKDSDTMRHLKQRMALASLANQFTVGKDHLKQLMLYMVHQMIEGLEGRESTLRMLPSYVYKTDPSKATGVFYALDLGGTNFRVLRVTCKEGRVADRVDAKFVIPQQALQGTAEDLFGFIAQSVKKMMEQKAPEDLNRTVPLGFTFSFPTEQKGVDHGFLIKWTKGFSTRGVEGKDVVELLQKALKRMEVKVKVVALCNDTVGTLITNYFFDPDTQVGVIIGTGSNACYFEDAYAVTKEPSVAARGTTQTPINMECGNFDSKYKFVLPVTAYDEAMDAVTPNRNFQTQEKMVSGMYLGEISRRMIAHLAELHCLPSALASKMAKPWSFETKFMGMISADRMPGLQFTRQVFQELFQVDVTDVADLHVIRDVCCLVRGRAAQISAMFCSAPLVKTRKEGRATVAIDGSVFEKTPSFRRLLQQNMNAILGPGCDVTTALARDGSGIGAAFISALVVNDK,706.20835,2.8489328482277654,s^(-1),wildtype,SABIO, +train_WT_idx002554,train,kcat,esmc,5,WT,2554,1.1.3.7,Pleurotus eryngii,benzyl alcohol,O=P([O-])([O-])OP(=O)([O-])[O-],MSARLNNLLQHIAVKDKDSDTMRHLKQRMALASLANQFTVGKDHLKQLMLYMVHQMIEGLEGRESTLRMLPSYVYKTDPSKATGVFYALDLGGTNFRVLRVTCKEGRVADRVDAKFVIPQQALQGTAEDLFGFIAQSVKKMMEQKAPEDLNRTVPLGFTFSFPTEQKGVDHGFLIKWTKGFSTRGVEGKDVVELLQKALKRMEVKVKVVALCNDTVGTLITNYFFDPDTQVGVIIGTGSNACYFEDAYAVTKEPSVAARGTTQTPINMECGNFDSKYKFVLPVTAYDEAMDAVTPNRNFQTQEKMVSGMYLGEISRRMIAHLAELHCLPSALASKMAKPWSFETKFMGMISADRMPGLQFTRQVFQELFQVDVTDVADLHVIRDVCCLVRGRAAQISAMFCSAPLVKTRKEGRATVAIDGSVFEKTPSFRRLLQQNMNAILGPGCDVTTALARDGSGIGAAFISALVVNDK,276.4167,2.4415642778438147,s^(-1),wildtype,BRENDA, +train_WT_idx002556,train,kcat,esmc,5,WT,2556,1.1.3.7,Pleurotus eryngii,p-chlorobenzyl alcohol,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MQEIIDQFAIDKEKLEIIVQRMSEELTNGLQDKPSTLKMLPSYAPIPTGKEVGTFMGIDVGGTNLRVLLLEIPEPGVRGELKSVECIMPKTSTTVDQFFGFIAQKIKEFVENNNLKEKEIKAGLTFSFAVEQIAIDKGIQQSWSKGWDVKESIGKDIVEIFHNQLAKINVNNIRIVAFINDTVGTFANLAYDDASCGMGLIFGTGTNGCYIEKTSNFAASKLKSVCKEDYMIVNTEWGALDIPELGYNKFDKMIDDVSINKGEHYFEKMISGIYMGWLARLAIRELIEKKVIFERYADAEVFSGSPDDTDCDHSKKYTSRNTGIVEDTTPELILVDEMLKSLGVNDSTLEERKMLKAITEAVVKRAAYLAAAATVCLYRKMVPYMKERTTAGVDGSVFEKSVPFKRFYLEALDLLQPVEKVTCQLSKDGSGLGAVIVAAAVACKQ,237.0,2.374748346010104,s^(-1),wildtype,SABIO, +train_WT_idx002557,train,kcat,esmc,5,WT,2557,1.1.3.7,Pleurotus eryngii,3-chlorobenzyl alcohol,OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O,MQEIIDQFAIDKEKMEIIVSKLLEEMENGLQDKPSTLQMLPTYAPIPTGKEVGTFMGIDVGGTNLRVLLLEIPEPGVRGELKSVECIMPKTSTTVDQFFGFIAQKIKEFVENNNLKEKEIKAGLTFSFAVEQIAIDKGIQQSWSKGWDVKESIGKDIVEIFHNQLAKINVNNIRIVAFINDTVGTFANLAYDDASCGMGLIFGTGTNGCYIEKTSNFAASKLKSVYKEDYMIVNTEWGGLQFPELGLNRFDDMINDVSVNKDQQRYEKMISGIYMGWLARLAIRELIEKKVIFERYADAEVFSNSPDDTQFNDKKKYSSRHTEIVEDTSPELSRVDTILKSLGVNDSTLEERKILKAITEAVVKRAAYLSAAATVALYRKMVPYMKERTTAGIDGTVYEKSVPFKRFYLEAIRLLQPKENFTCQLSKDGSGLGAVIVAAAVACKH,180.0,2.255272505103306,s^(-1),wildtype,SABIO, +train_WT_idx002558,train,kcat,esmc,5,WT,2558,1.1.3.7,Pleurotus eryngii,3-methoxybenzyl alcohol,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKKATVAAVVVGTAAAVAVAALIMRHRMGKSSKWARARAILKEFEEKCATPDGKLKQVADAMTVEMHAGLASEGGSKLKMLISYVDNLPTGDEGGVFYALDLGGTNFRVLRVQLGGKDGGIIHQEFAEASIPPNLMVGTSEALFDYIAAELAKFVAEEGEEFHPPPGRQRELGFTFSFPIMQTSINSGTLIRWTKGFSIDDTVGKDVVAELTKAMQKREIDMRVSALVNDTVGTLAGGRFTNKDVSIAVILGTGTNAAYVERAQAIPKWHGPLPKSGEMVINMEWGNFRSSHLPLTEYDHAMDTDSLNPGEQIFEKICSGMYLGEILRRVLLRMAEEAGIFGEEVPPKLKNSFILRTPEMSAMHHDTSSDLRVVGDKLKDILEISNTSLKTRRLVVELCNIVATRGARLAAAGILGIIKKMGKDTPRESGPEKIVVAMDGGLYEHYTEYSKCLENTLVELLGKEMATSIVFKHANDGSGIGAALLAASNSVYVEDK,5.01,0.6998377258672457,s^(-1),wildtype,SABIO, +train_WT_idx002559,train,kcat,esmc,5,WT,2559,1.1.3.7,Pleurotus eryngii,4-methoxybenzyl alcohol,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MKKATVAAVVVGTAAAVAVAALIMRHRMGKSSKWARARAILKEFEEKCATPDGKLKQVADAMTVEMHAGLASEGGSKLKMLISYVDNLPTGDEGGVFYALDLGGTNFRVLRVQLGGKDGGIIHQEFAEASIPPNLMVGTSEALFDYIAAELAKFVAEEGEEFHPPPGRQRELGFTFSFPIMQTSINSGTLIRWTKGFSIDDTVGKDVVAELTKAMQKREIDMRVSALVNDTVGTLAGGRFTNKDVSIAVILGTGTNAAYVERAQAIPKWHGPLPKSGEMVINMEWGNFRSSHLPLTEYDHAMDTDSLNPGEQIFEKICSGMYLGEILRRVLLRMAEEAGIFGEEVPPKLKNSFILRTPEMSAMHHDTSSDLRVVGDKLKDILEISNTSLKTRRLVVELCNIVATRGARLAAAGILGIIKKMGKDTPRESGPEKIVVAMDGGLYEHYTEYSKCLENTLVELLGKEMATSIVFKHANDGSGIGAALLAASNSVYVEDK,3.5,0.5440680443502757,s^(-1),wildtype,SABIO, +train_WT_idx002560,train,kcat,esmc,5,WT,2560,1.1.3.7,Pleurotus eryngii,4-methoxybenzyl alcohol,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKKATVAAVVVGTAAAVAVAALIMRHRMGKSSKWARARAILKEFEEKCATPDGKLKQVADAMTVEMHAGLASEGGSKLKMLISYVDNLPTGDEGGVFYALDLGGTNFRVLRVQLGGKDGGIIHQEFAEASIPPNLMVGTSEALFDYIAAELAKFVAEEGEEFHPPPGRQRELGFTFSFPIMQTSINSGTLIRWTKGFSIDDTVGKDVVAELTKAMQKREIDMRVSALVNDTVGTLAGGRFTNKDVSIAVILGTGTNAAYVERAQAIPKWHGPLPKSGEMVINMEWGNFRSSHLPLTEYDHAMDTDSLNPGEQIFEKICSGMYLGEILRRVLLRMAEEAGIFGEEVPPKLKNSFILRTPEMSAMHHDTSSDLRVVGDKLKDILEISNTSLKTRRLVVELCNIVATRGARLAAAGILGIIKKMGKDTPRESGPEKIVVAMDGGLYEHYTEYSKCLENTLVELLGKEMATSIVFKHANDGSGIGAALLAASNSVYVEDK,3.02,0.48000694295715063,s^(-1),wildtype,BRENDA, +train_WT_idx002561,train,kcat,esmc,5,WT,2561,1.1.3.7,Pleurotus eryngii,isovanillyl alcohol,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSRRLNNILEHISIQGNDGETVRAVKRDVAMAALTNQFTMSVESMRQIMTYLLYEMVEGLEGRESTVRMLPSYVYKADPKRATGVFYALDLGGTNFRVLRVACKEGAVVDSSTSAFKIPKYALEGNATDLFDFIASNVKKTMETRAPEDLNRTVPLGFTFSFPVEQTKVNRGVLIRWTKGFSTKGVQGNDVIALLQAAFGRVSLKVNVVALCNDTVGTLISHYFKDPEVQVGVIIGTGSNACYFETASAVTKDPAVAARGSALTPINMESGNFDSKYRFVLPTTKFDLDIDDASLNKGQQALEKMISGMYLGEIARRVIVHLSSINCLPAALQTALGNRGSFESRFAGMISADRMPGLQFTRSTIQKVCGVDVQSIEDLRIIRDVCRLVRGRAAQLSASFCCAPLVKTQTQGRATIAIDGSVFEKIPSFRRVLQDNINRILGPECDVRAVLAKDGSGIGAAFISAMVVNDK,483.3333,2.6842467175639677,s^(-1),wildtype,SABIO, +train_WT_idx002562,train,kcat,esmc,5,WT,2562,1.1.3.7,Pleurotus eryngii,"2,4-hexadien-1-ol",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MQEIIDQFAIDKEKMEIIVSKLLEEMENGLQDKPSTLQMLPTYAPIPTGKEVGTFMGIDVGGTNLRVLLLEIPEPGVRGELKSVECIMPKTSTTVDQFFGFIAQKIKEFVENNNLKEKEIKAGLTFSFAVEQIAIDKGIQQSWSKGWDVKESIGKDIVEIFHNQLAKINVNNIRIVAFINDTVGTFANLAYDDASCGMGLIFGTGTNGCYIEKTSNFAASKLKSVYKEDYMIVNTEWGGLQFPELGLNRFDDMINDVSVNKDQQRYEKMISGIYMGWLARLAIRELIEKKVIFERYADAEVFSNSPDDTQFNDKKKYSSRHTEIVEDTSPELSRVDTILKSLGVNDSTLEERKILKAITEAVVKRAAYLSAAATVALYRKMVPYMKERTTAGIDGTVYEKSVPFKRFYLEAIRLLQPKENFTCQLSKDGSGLGAVIVAAAVACKH,279.0,2.4456042032735974,s^(-1),wildtype,SABIO, +train_WT_idx002563,train,kcat,esmc,5,WT,2563,1.1.3.7,Pleurotus eryngii,"2,4-hexadien-1-ol",O=P(O)(O)OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MQEIIDQFAIDKEKMEIIVSKLLEEMENGLQDKPSTLQMLPTYAPIPTGKEVGTFMGIDVGGTNLRVLLLEIPEPGVRGELKSVECIMPKTSTTVDQFFGFIAQKIKEFVENNNLKEKEIKAGLTFSFAVEQIAIDKGIQQSWSKGWDVKESIGKDIVEIFHNQLAKINVNNIRIVAFINDTVGTFANLAYDDASCGMGLIFGTGTNGCYIEKTSNFAASKLKSVYKEDYMIVNTEWGGLQFPELGLNRFDDMINDVSVNKDQQRYEKMISGIYMGWLARLAIRELIEKKVIFERYADAEVFSNSPDDTQFNDKKKYSSRHTEIVEDTSPELSRVDTILKSLGVNDSTLEERKILKAITEAVVKRAAYLSAAATVALYRKMVPYMKERTTAGIDGTVYEKSVPFKRFYLEAIRLLQPKENFTCQLSKDGSGLGAVIVAAAVACKH,186.0,2.2695129442179165,s^(-1),wildtype,SABIO, +train_WT_idx002565,train,kcat,esmc,5,WT,2565,1.1.3.7,Pleurotus eryngii,"2,4-hexadien-1-ol",OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,DSEEMRYITQRLALASLATQFTMSPEKMKQLTMYMIHEMVEGLEGRPSTVRMLPSFVYTSDPAKATGVYYALDLGGTNFRVLRVSLRGGKVDDRTDSKFVIPKSALVGDATDLFDFIAQSVKKMMSENAPEDLEKRVPLGFTFSFPVDQKAVNKGLLIKWTKGFSTKNVEGSDVVELLQASLRRVRVNVNVVALCNDTVGTLVARYFVDTDVQVGVIIGTGSNACYFERASAVTKDPAVSARGNAVTPINMECGNFDSKYKYALPITVYDDEMDAITPNRENQRQEKLVSGMYLGEISRRLIVHLAHLGCLPRGLVDGLCKPWAFESKHMGMVAADQMPGLQFTRELIKRVAGVDVTDTSDLHTIREACCLVRNRAAQQGSVFTAAPMLKTRTQGLATVAVDGSVYEKTPSFQRLYQECITSILGSTSNAKVVLQKDGSGVGAAMICALAA,1899.467,3.2786317528302513,s^(-1),wildtype,BRENDA, +train_WT_idx002566,train,kcat,esmc,5,WT,2566,1.1.3.9,Gibberella zeae,d-galactose,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MVHLGPKKPQARKGSMADVPKELMDEIHQLEDMFTVDSETLRKVVKHFIDELNKGLTKKGGNIPMIPGWVMEFPTGKESGNYLAIDLGGTNLRVVLVKLSGNHTFDTTQSKYKLPHDMRTTKHQEELWSFIADSLKDFMVEQELLNTKDTLPLGFTFSYPASQNKINEGILQRWTKGFDIPNVEGHDVVPLLQNEISKRELPIEIVALINDTVGTLIASYYTDPETKMGVIFGTGVNGAFYDVVSDIEKLEGKLADDIPSNSPMAINCEYGSFDNEHLVLPRTKYDVAVDEQSPRPGQQAFEKMTSGYYLGELLRLVLLELNEKGLMLKDQDLSKLKQPYIMDTSYPARIEDDPFENLEDTDDIFQKDFGVKTTLPERKLIRRLCELIGTRAARLAVCGIAAICQKRGYKTGHIAADGSVYNKYPGFKEAAAKGLRDIYGWTGDASKDPITIVPAEDGSGAGAAVIAALSEKRIAEGKSLGIIGA,10.2,1.0086001717619175,s^(-1),wildtype,SABIO, +train_WT_idx002567,train,kcat,esmc,5,WT,2567,1.1.3.9,Gibberella zeae,d-galactose,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MVHLGPKKPQARKGSMADVPKELMQQIENFEKIFTVPTETLQAVTKHFISELEKGLSKKGGNIPMIPGWVMDFPTGKESGDFLAIDLGGTNLRVVLVKLGGDRTFDTTQSKYRLPDAMRTTQNPDELWEFIADSLKAFIDEQFPQGISEPIPLGFTFSFPASQNKINEGILQRWTKGFDIPNIENHDVVPMLQKQITKRNIPIEVVALINDTTGTLVASYYTDPETKMGVIFGTGVNGAYYDVCSDIEKLQGKLSDDIPPSAPMAINCEYGSFDNEHVVLPRTKYDITIDEESPRPGQQTFEKMSSGYYLGEILRLALMDMYKQGFIFKNQDLSKFDKPFVMDTSYPARIEEDPFENLEDTDDLFQNEFGINTTVQERKLIRRLSELIGARAARLSVCGIAAICQKRGYKTGHIAADGSVYNRYPGFKEKAANALKDIYGWTQTSLDDYPIKIVPAEDGSGAGAAVIAALAQKRIAEGKSVGIIGA,63.1,1.8000293592441343,s^(-1),wildtype,SABIO, +train_WT_idx002568,train,kcat,esmc,5,WT,2568,1.1.3.9,Gibberella zeae,d-galactose,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MVHLGPKKPQARKGSMADVPKELMQQIENFEKIFTVPTETLQAVTKHFISELEKGLSKKGGNIPMIPGWVMDFPTGKESGDFLAIDLGGTNLRVVLVKLGGDRTFDTTQSKYRLPDAMRTTQNPDELWEFIADSLKAFIDEQFPQGISEPIPLGFTFSFPASQNKINEGILQRWTKGFDIPNIENHDVVPMLQKQITKRNIPIEVVALINDTTGTLVASYYTDPETKMGVIFGTGVNGAYYDVCSDIEKLQGKLSDDIPPSAPMAINCEYGSFDNEHVVLPRTKYDITIDEESPRPGQQTFEKMSSGYYLGEILRLALMDMYKQGFIFKNQDLSKFDKPFVMDTSYPARIEEDPFENLEDTDDLFQNEFGINTTVQERKLIRRLSELIGARAARLSVCGIAAICQKRGYKTGHIAADGSVYNRYPGFKEKAANALKDIYGWTQTSLDDYPIKIVPAEDGSGAGAAVIAALAQKRIAEGKSVGIIGA,63.1,1.8000293592441343,s^(-1),wildtype,SABIO, +train_WT_idx002570,train,kcat,esmc,5,WT,2570,1.1.3.9,Gibberella zeae,d-galactose,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MIASHLLAYFFTELNHDQVQKVDQYLYHMRLSDETLLEISKRFRKEMEKGLGATTHPTAAVKMLPTFVRSTPDGTEHGEFLALDLGGTNFRVLWVKVTDNGLQKVEMENQIYAIPEDIMRGSGTQLFDHIAECLANFMDKLQIKDKKLPLGFTFSFPCHQTKLDESFLVSWTKGFKSSGVEGRDVVALIRKAIQRRGDFDIDIVAVVNDTVGTMMTCGYDDHNCEIGLIVGTGSNACYMEEMRHIDMVEGDEGRMCINMEWGAFGDDGSLNDIRTEFDQEIDMGSLNPGKQLFEKMISGMYMGELVRLILVKMAKEELLFGGKLSPELLNTGRFETKDISDIEGEKDGIRKAREVLMRLGLDPTQEDCVATHRICQIVSTRSASLCAATLAAVLQRIKENKGEERLRSTIGVDGSVYKKHPHFAKRLHKTVRRLVPGCDVRFLRSEDGSGKGAAMVTAVAYRLADQHRARQKTLEHLQLSHDQLLEVKRRMKVEMERGLSKETHASAPVKMLPTYVCATPDGTEKGDFLALDLGGTNFRVLLVRVRNGKWGGVEMHNKIYAIPQEVMHGTGDELFDHIVQCIADFLEYMGMKGVSLPLGFTFSFPCQQNSLDESILLKWTKGFKASGCEGEDVVTLLKEAIHRREEFDLDVVAVVNDTVGTMMTCGFEDPHCEVGLIVGTGSNACYMEEMRNVELVEGEEGRMCVNMEWGAFGDNGCLDDFRTEFDVAVDELSLNPGKQRFEKMISGMYLGEIVRNILIDFTKRGLLFRGRISERLKTRGIFETKFLSQIESDCLALLQVRAILQHLGLESTCDDSIIVKEVCTVVARRAAQLCGAGMAAVVDRIRENRGLDALKVTVGVDGTLYKLHPHFAKVMHETVKDLAPKCDVSFLQSEDGSGKGAALITAVACRIREAGQR,18.1,1.2576785748691846,s^(-1),wildtype,SABIO, +train_WT_idx002571,train,kcat,esmc,5,WT,2571,1.1.3.9,Gibberella zeae,d-galactose,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MASPRELTQNPLKKIWMPYSNGRPALHASQRGVCMTNCPTLIVMVGLPARGKTYISKKLTRYLNWIGVPTREFNVGQYRRDMVKTYKSFEFFLPDNEEGLKIRKQCALAALNDVRKFLSEEGGHVAVFDATNTTRERRAMIFNFGEQNGYKTFFVESICVDPEVIAANIVQVKLGSPDYVNRDSDEATEDFMRRIECYENSYESLDEEQDRDLSYIKIMDVGQSYVVNRVADHIQSRIVYYLMNIHVTPRSIYLCRHGESELNLKGRIGGDPGLSPRGREFSKHLAQFISDQNIKDLKVWTSQMKRTIQTAEALSVPYEQWKVLNEIDAGVCEEMTYEEIQDHYPLEFALRDQDKYRYRYPKGESYEDLVQRLEPVIMELERQENVLVICHQAVMRCLLAYFLDKAAEELPYLKCPLHTVLKLTPVAYGCKVESIFLNVAAVNTHRDRPQNVDISRPSEEALVTVPAHQ,0.092,-1.0362121726544449,s^(-1),wildtype,SABIO, +train_WT_idx002572,train,kcat,esmc,5,WT,2572,1.1.3.9,Gibberella zeae,d-galactose,O=C([O-])CC(O)(CC(=O)[O-])C(=O)[O-],MSGASSSEQNNNSYETKTPNLRMSEKKCSWASYMTNSPTLIVMIGLPARGKTYVSKKLTRYLNWIGVPTKVFNLGVYRREAVKSYKSYDFFRHDNEEAMKIRKQCALVALEDVKAYLTEENGQIAVFDATNTTRERRDMILNFAEQNSFKVFFVESVCDDPDVIAANILEVKVSSPDYPERNRENVMEDFLKRIECYKVTYRPLDPDNYDKDLSFIKVINVGQRFLVNRVQDYIQSKIVYYLMNIHVQPRTIYLCRHGESEFNLLGKIGGDSGLSVRGKQFAQALRKFLEEQEITDLKVWTSQLKRTIQTAESLGVPYEQWKILNEIDAGVCEEMTYAEIEKRYPEEFALRDQEKYLYRYPGGESYQDLVQRLEPVIMELERQGNVLVISHQAVMRCLLAYFLDKGADELPYLRCPLHTIFKLTPVAYGCKVETIKLNVEAVNTHRDKPTNNFPKNQTPVRMRRNSFTPLSSSNTIRRPRNYSVGSRPLKPLSPLRAQDMQEGAD,0.17,-0.7695510786217261,s^(-1),wildtype,SABIO, +train_WT_idx002573,train,kcat,esmc,5,WT,2573,1.1.3.9,Gibberella zeae,d-galactose,CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](CO)OC(=O)CCCCCCC/C=C\CCCCCCCC,MNQLNISHNWKIKSFTSITFCDHCGSMLWGICTQGFQCSDCNFSAHSHCTNLVTLHCNNNKNNSKPNEKPATITAAAASSSTTTTTTTETSTNTAASTTTTTNNIDIKNKDKTPTTSPFSSPILSSYNNNSGNEFCSNRQHKFHKTSKSITKFCNYCRETTFTISGEPVMCSECRYIAHGHCQTKVPLNCIIPYSSPINTINDGGNVRHHWVEGNLKKSKKCIHCMEPCEKSFSLAHYKCLWCHKYLHSSCFDKHNPICDFGSLSDMILPPSSIRLLSTTATTTNKIEKLIIEEQQPQLSSSPSSPRLNINNNNNNNEIIEWELIENSNMPEKVLFVFVNSKSGGQFGSTLIRKLSSLLNPLQIIDLIKCGGPDSTLQMINRYLAKHPEQTNRFRILVCGGDGTVGWLFKQMTKHLVPSTIPIGIIPLGTGNDLARSLGWGIGYDGEKLIEILKSINEAKTIQMDTWSIEMWDDDKPEDRRVIEMNNYFSIGLDAMVALGFHLARNANPQLFTGRTVNKLWYTKIGLEEFVTKNFVSLARIVKINVGTREIRVDRSIEGIIILNLGSYAGGVDLWGANRKDNQTHSDGTGNQFIDDQTLEIVGVTSLPHLGSCLSSISSPIKMGQADEIRIQVSMPSIILKDKSNEIETAFQVDGEPEPIEVRNCTFKISFFKKVSMLSNRSFKPRIENHDSDLSTFQISQSPNLYSPPSFKNPPPNLNQYQQPHQPPQSQPQPQPQPQQSLQSPQSPEPINNNTNNNNNNNNNNNNNNNNNNNNNNNNNNNNNNNNNNNNNNNNNNSNNNNNNISNDLTNNSEVNPEKSTNNEKTNDNNNNNNNNINTPFEPISLPDENNNNNNNNNNNNNNNNNNNNNNETNSEKSYTNNCDEVD,0.21,-0.6777807052660807,s^(-1),wildtype,SABIO, +train_WT_idx002574,train,kcat,esmc,5,WT,2574,1.1.3.9,Gibberella zeae,d-galactose,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MIKKIGVLTSGGDAPGMNAAIRGVVRSALTEGLEVMGIYDGYLGLYEDRMVQLDRYSVSDMINRGGTFLGSARFPEFRDENIRAVAIENLKKRGIDALVVIGGDGSYMGAMRLTEMGFPCIGLPGTIDNDIKGTDYTIGFFTALSTVVEAIDRLRDTSSSHQRISVVEVMGRYCGDLTLAAAIAGGCEFVVVPEVEFSREDLVNEIKAGIAKGKKHAIVAITEHMCDVDELAHFIEKETGRETRATVLGHIQRGGSPVPYDRILASRMGAYAIDLLLAGYGGRCVGIQNEQLVHHDIIDAIENMKRPFKGDWLDCAKKLY,120.0,2.0791812460476247,s^(-1),wildtype,SABIO, +train_WT_idx002576,train,kcat,esmc,5,WT,2576,1.1.3.9,Gibberella zeae,d-galactose,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKRIGVLTSGGDSPGMNAAIRSVVRKAIYHGVEVYGVYHGYAGLIAGNIKKLEVGDVGDIIHRGGTILYTARCPEFKTEEGQKKGIEQLKKHGIEGLVVIGGDGSYQGAKKLTEHGFPCVGVPGTIDNDIPGTDFTIGFDTALNTVIDAIDKIRDTATSHERTYVIEVMGRHAGDIALWSGLAGGAETILIPEADYDMNDVIARLKRGHERGKKHSIIIVAEGVGSGVDFGRQIQEATGFETRVTVLGHVQRGGSPTAFDRVLASRLGARAVELLLEGKGGRCVGIQNNQLVDHDIAEALANKHTIDQRMYALSKELSI,112.0,2.0492180226701815,s^(-1),wildtype,SABIO, +train_WT_idx002577,train,kcat,esmc,5,WT,2577,1.1.3.9,Gibberella zeae,d-galactose,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKRIGVLTSGGDSPGMNAAIRSVVRKAIYHGVEVYGVYHGYAGLIAGNIKKLEVGDVGDIIHRGGTILYTARCPEFKTEEGQKKGIEQLKKHGIEGLVVIGGDGSYQGAKKLTEHGFPCVGVPGTIDNDIPGTDFTIGFDTALNTVIDAIDKIRDTATSHERTYVIEVMGRHAGDIALWSGLAGGAETILIPEADYDMNDVIARLKRGHERGKKHSIIIVAEGVGSGVDFGRQIQEATGFETRVTVLGHVQRGGSPTAFDRVLASRLGARAVELLLEGKGGRCVGIQNNQLVDHDIAEALANKHTIDQRMYALSKELSI,112.0,2.0492180226701815,s^(-1),wildtype,SABIO, +train_WT_idx002580,train,kcat,esmc,5,WT,2580,1.1.3.9,Gibberella zeae,d-galactose,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MVRIYTLTLAPSLDSATITPQIYPEGKLRCTAPVFEPGGGGINVARAIAHLGGSATAIFPAGGATGEHLVSLLADENVPVATVEAKDWTRQNLHVHVEASGEQYRFVMPGAALNEDEFRQLEEQVLEIESGAILVISGSLPPGVKLEKLTQLISAAQKQGIRCIVDSSGEALSAALAIGNIELVKPNQKELSALVNRELTQPDDVRKAAQEIVNSGKAKRVVVSLGPQGALGVDSENCIQVVPPPVKSQSTVGAGDSMVGAMTLKLAENASLEEMVRFGVAAGSAATLNQGTRLCSHDDTQKIYAYLSR,60.0,1.7781512503836436,s^(-1),wildtype,SABIO,W290F +train_WT_idx002581,train,kcat,esmc,5,WT,2581,1.1.3.9,Gibberella zeae,d-galactose,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MAVESRSRVTSKLVKAHRAMLNSVTQEDLKVDRLPGADYPNPSKKYSSRTEFRDKTDYIMYNPRPRDEPSSENPVSVSPLLCELAAARSRIHFNPTETTIGIVTCGGICPGLNDVIRSITLTGINVYNVKRVIGFRFGYWGLSKKGSQTAIELHRGRVTNIHHYGGTILGSSRGPQDPKEMVDTLERLGVNILFTVGGDGTQRGALVISQEAKRRGVDISVFGVPKTIDNDLSFSHRTFGFQTAVEKAVQAIRAAYAEAVSANYGVGVVKLMGRDSGFIAAQAAVASAQANICLVPENPISEQEVMSLLERRFCHSRSCVIIVAEGFGQDWGRGSGGYDASGNKKLIDIGVILTEKVKAFLKANKSRYPDSTVKYIDPSYMIRACPPSANDALFCATLATLAVHEAMAGATGCIIAMRHNNYILVPIKVATSVRRVLDLRGQLWRQVREITVDLGSDVRLARKLEIRRELEAINRNRDRLHEELAKL,196.0,2.292256071356476,s^(-1),wildtype,SABIO,W290F +train_WT_idx002582,train,kcat,esmc,5,WT,2582,1.1.3.9,Gibberella zeae,d-galactose,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MNKPFIAIEGPIGVGKSSLAHKLSQTLDFYEEKEIITENPFLSDFYEDISKWSFQTEMFFLCNRYKQFQDVTQLNQGVVSDYHIHKNKIFAKNTLSSVEFQKFSKIYDILTEDMIMPNMIIFLDADLDVLKSRIAKRNRSFEHQIEDEYLLKLKKDYREYYESLQSNGSNVVLIDTTSIDFLKNEQDYEDILHIILPMIGDITNE,0.57,-0.24412514432750865,s^(-1),wildtype,SABIO,W290F +train_WT_idx002583,train,kcat,esmc,5,WT,2583,1.1.3.9,Gibberella zeae,d-galactose,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MFRRSLMFMISNNKNTNMVSSINTTNKVNNFSKIIILEGNISAGKTYLSSKLGDLLGYKVFLEPTATNPYLSLFYKEPSKYALIMQKWLLNQRYNTFLNALQYSLENEQGVILDRSVYSDWVFAENCRSEGLISAEGFKEYNSIRDRFLSNIPIPNVTLFLDVDPKQCLQRIQNRKRDCEQSIPLSYLSGLDNCYKKFLIEMKSKGSNVIILDWNNFGDINLVLNEINNDNFNNFNNSNNSKFNDVNYKKQQLISDIENEKNNLKEMKFFLNENNNNNNQEKIKS,0.0047,-2.3279021420642825,s^(-1),wildtype,SABIO,W290F +train_WT_idx002584,train,kcat,esmc,5,WT,2584,1.1.3.9,Gibberella zeae,d-galactose,N=c1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2[nH]1,MFRRSLMFMISNNKNTNMVSSINTTNKVNNFSKIIILEGNISAGKTYLSSKLGDLLGYKVFLEPTATNPYLSLFYKEPSKYALIMQKWLLNQRYNTFLNALQYSLENEQGVILDRSVYSDWVFAENCRSEGLISAEGFKEYNSIRDRFLSNIPIPNVTLFLDVDPKQCLQRIQNRKRDCEQSIPLSYLSGLDNCYKKFLIEMKSKGSNVIILDWNNFGDINLVLNEINNDNFNNFNNSNNSKFNDVNYKKQQLISDIENEKNNLKEMKFFLNENNNNNNQEKIKS,3.0,0.47712125471966244,s^(-1),wildtype,SABIO,W290F +train_WT_idx002586,train,kcat,esmc,5,WT,2586,1.1.3.9,Gibberella zeae,d-galactose,[Mg+2],MNTAPFIAIEGPIGAGKTTLATMLSQKFGFPMINEIVEDNPYLDKFYDNIKEWSFQLEMFFLCHRYKQLEDTSDHFLKKGQPVIADYHIYKNVIFAERTLSPHQLEKYKKIYHLLTDDLPKPNFIIYIKASLPTLLHRIEKRGRPFEKKIETSYLEQLISDYEVAIKQLQEADPELTVLTVDGDSKDFVLNKSDFERIAAHVKELIV,2.25,0.3521825181113625,s^(-1),wildtype,SABIO,W290F +train_WT_idx002587,train,kcat,esmc,5,WT,2587,1.1.3.9,Gibberella zeae,d-galactose,[Mg+2],MKIAIFGTVGAGKSTISAEISKKLGYEIFKEPVEENPYFEQYYKDLKKTVFKMQIYMLTARSKQLKQAKNLENIIFDRTLLEDPIFMKVNYDLNNVDQTDYNTYIDFYNNVVLENLKIPENKLSFDIVIYLRVSTKTAISRIKKRGRSEELLIGEEYWETLNKNYEEFYKQNVYDFPFFVVDAELDVKTQIELIMNKLNSIKNPN,0.84,-0.07572071393811836,s^(-1),wildtype,SABIO,W290G +train_WT_idx002588,train,kcat,esmc,5,WT,2588,1.1.3.9,Gibberella zeae,d-galactose,C=C(OP(=O)(O)O)C(=O)O,MVNLVIVSHSSRLGEGVGELARQMLMSDSCKIAIAAGIDDPQNPIGTDAVKVMEAIESVADADHVLVMMDMGSALLSAETALELLAPEIAAKVRLCAAPLVEGTLAATVSAASGADIDKVIFDAMHALEAKREQLGLPSSDTEISDTCPAYDEEARSLAVVIKNRNGLHVRPASRLVYTLSTFNADMLLEKNGKCVTPESINQIALLQVRYNDTLRLIAKGPEAEEALIAFRQLAEDNFGETEEVAPPTLRPVPPVSGKAFYYQPVLCTVQAKSTLTVEEEQDRLRQAIDFTLLDLMTLTAKAEASGLDDIAAIFSGHHTLLDDPELLAAASELLQHEHCTAEYAWQQVLKELSQQYQQLDDEYLQARYIDVDDLLHRTLVHLTQTKEELPQFNSPTILLAENIYPSTVLQLDPAVVKGICLSAGSPVSHSALIARELGIGWICQQGEKLYAIQPEETLTLDVKTQRFNRQG,0.2083333,-0.6812413068627099,s^(-1),wildtype,SABIO,W290G +train_WT_idx002589,train,kcat,esmc,5,WT,2589,1.1.3.9,Gibberella zeae,d-galactose,C=C(OP(=O)(O)O)C(=O)O,MSLSRTQIVNWLTRCGDIFSTESEYLTGLDREIGDADHGLNMNRGFSKVVEKLPAIADKDIGFILKNTGMTLLSSVGGASGPLFGTFFIRAAQATQARQSLTLEELYQMFRDGADGVISRGKAEPGDKTMCDVWVPVVESLRQSSEQNLSVPVALEAASSIAESAAQSTITMQARKGRASYLGERSIGHQDPGATSVMFMMQMLALAAKE,0.2083333,-0.6812413068627099,s^(-1),wildtype,SABIO,W290G +train_WT_idx002590,train,kcat,esmc,5,WT,2590,1.1.3.9,Gibberella zeae,d-galactose,C=C(OP(=O)(O)O)C(=O)O,MKKLINDVQDVLDEQLAGLAKAHPSLTLHQDPVYVTRADAPVAGKVALLSGGGSGHEPMHCGYIGQGMLSGACPGEIFTSPTPDKIFECAMQVDGGEGVLLIIKNYTGDILNFETATELLHDSGVKVTTVVIDDDVAVKDSLYTAGRRGVANTVLIEKLVGAAAERGDSLDACAELGRKLNNQGHSIGIALGACTVPAAGKPSFTLADNEMEFGVGIHGEPGIDRRPFSSLDQTVDEMFDTLLVNGSYHRTLRFWDYQQGSWQEEQQTKQPLQSGDRVIALVNNLGATPLSELYGVYNRLTTRCQQAGLTIERNLIGAYCTSLDMTGFSITLLKVDDETLALWDAPVHTPALNWGK,0.2083333,-0.6812413068627099,s^(-1),wildtype,SABIO,W290G +train_WT_idx002592,train,kcat,esmc,5,WT,2592,1.1.3.9,Gibberella zeae,d-galactose,[Mg+2],MSTDLDVVTLGEAMLMLVAGEAGPLEGAQTFHKRTAGAETNVAIGLSRLGLKVGWASRLGDDSMARYLLGEMQREGVDCSQVVCEPGERTGFQFKGRVDDGSDPPVEYHRRGSAASRMNPEHLDGRWLRRSRHLHVTGVFPALAAGTQAATRQAIATMQAAGRTISFDPNLRPTLWASPELMRETLNDLAQQCDWVLPGIEEGRFLTGHAEPERIAAFYRARGARLVVVKLGADGAYFDGEAGTGHVEAFSVEHVVDTVGAGDGFAVGVISALLEGRPVRDAVRRGAWIGARAVQVRGDTEGLPTHAQLAAASL,10.2,1.0086001717619175,s^(-1),wildtype,SABIO,W290G +train_WT_idx002593,train,kcat,esmc,5,WT,2593,1.1.3.9,Gibberella zeae,d-galactose,O=C(CO)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)CO,MASRPVTLGIDLGTTSVKAALLEAAPSLPSGFVVLASCARAARAETESAVAGPQGREQDVTRIIQALNECLDALPRQQLQRVRGIGVSGQMHGILFWKAGQGCEWMEGGPAFVFEPRAVSHLVTWQDGRCNSSFLASLPKPDSHLSVATGFGCATIFWLLKNSPEFLKSYDAAGTIQDYVVAMLCGLPRPLMSDQNAASWGYFNTQSQSWNLDTLEKAGFPIHLLPDIAEPGSMAGRTSHTWFEIPKGTQVGIALGDLQASVYSCMGQRTDAVLNISTSVQLAASMPVGFQPLQTPDPAAPVAFFPYFDRTYLGVAASLNGGNVLATFVHMLVQWMADLGLEVEESTVYSRMIQAAAQQKDTHLTITPTVLGERHLPDQLASVTRISSSDLSLGHVTRALCRGIVQNLHSMLPFQQLKEWGVARVVGSGSALSRNEVLKQEVQRAFPFPVCFGQDVDAAFGAALVMLQRDLSQKEP,115.0,2.060697840353612,s^(-1),wildtype,SABIO,W290G +train_WT_idx002594,train,kcat,esmc,5,WT,2594,1.1.3.9,Gibberella zeae,d-galactose,Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O,MAEAASCARKGTKYAEGTQPFTVLIEGNIGSGKTTYLNHFEKYKNDICLLTEPVEKWRNVNGVNLLELMYKDPKKWAMPFQSYVTLTMLQSHTAPTNKKLKIMERSIFSARYCFVENMRRNGSLEQGMYNTLEEWYKFIEESIHVQADLIIYLRTSPEVAYERIRQRARSEESCVPLKYLQELHELHEDWLIHQRRPQSCKVLVLDADLNLENIGTEYQRSESSIFDAISSNQQPSPVLVSPSKRQRVAR,14.2,1.1522883443830565,s^(-1),wildtype,SABIO,W290H +train_WT_idx002595,train,kcat,esmc,5,WT,2595,1.1.3.9,Gibberella zeae,d-galactose,Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1,MAEAASCARKGTKYAEGTQPFTVLIEGNIGSGKTTYLNHFEKYKNDICLLTEPVEKWRNVNGVNLLELMYKDPKKWAMPFQSYVTLTMLQSHTAPTNKKLKIMERSIFSARYCFVENMRRNGSLEQGMYNTLEEWYKFIEESIHVQADLIIYLRTSPEVAYERIRQRARSEESCVPLKYLQELHELHEDWLIHQRRPQSCKVLVLDADLNLENIGTEYQRSESSIFDAISSNQQPSPVLVSPSKRQRVAR,20.6,1.3138672203691535,s^(-1),wildtype,SABIO,W290H +train_WT_idx002596,train,kcat,esmc,5,WT,2596,1.1.3.9,Gibberella zeae,d-galactose,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MAEAASCARKGTKYAEGTQPFTVLIEGNIGSGKTTYLNHFEKYKNDICLLTEPVEKWRNVNGVNLLELMYKDPKKWAMPFQSYVTLTMLQSHTAPTNKKLKIMERSIFSARYCFVENMRRNGSLEQGMYNTLEEWYKFIEESIHVQADLIIYLRTSPEVAYERIRQRARSEESCVPLKYLQELHELHEDWLIHQRRPQSCKVLVLDADLNLENIGTEYQRSESSIFDAISSNQQPSPVLVSPSKRQRVAR,16.55,1.2187979981117376,s^(-1),wildtype,SABIO,W290H +train_WT_idx002597,train,kcat,esmc,5,WT,2597,1.1.3.9,Gibberella zeae,d-galactose,N=c1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](CO)O3)c2[nH]1,MAEAASCARKGTKYAEGTQPFTVLIEGNIGSGKTTYLNHFEKYKNDICLLTEPVEKWRNVNGVNLLELMYKDPKKWAMPFQSYVTLTMLQSHTAPTNKKLKIMERSIFSARYCFVENMRRNGSLEQGMYNTLEEWYKFIEESIHVQADLIIYLRTSPEVAYERIRQRARSEESCVPLKYLQELHELHEDWLIHQRRPQSCKVLVLDADLNLENIGTEYQRSESSIFDAISSNQQPSPVLVSPSKRQRVAR,16.55,1.2187979981117376,s^(-1),wildtype,SABIO,W290H +train_WT_idx002598,train,kcat,esmc,5,WT,2598,1.1.3.9,Gibberella zeae,d-galactose,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MPTWEELYKNAIEKAIKSVPKVKGVLLGYNTNIDAIKYLDSKDLEERIIKAGKEEVIKYSEELPDKINTVSQLLGSILWSIRRGKAAELFVESCPVRFYMKRWGWNELRMGGQAGIMANLLGGVYGVPVIVHVPQLSRLQANLFLDGPIYVPTLENGEVKLIHPKEFSGDEENCIHYIYEFPRGFRVFEFEAPRENRFIGSADDYNTTLFIREEFRESFSEVIKNVQLAILSGLQALTKENYKEPFEIVKSNLEVLNEREIPVHLEFAFTPDEKVREEILNVLGMFYSVGLNEVELASIMEILGEKKLAKELLAHDPVDPIAVTEAMLKLAKKTGVKRIHFHTYGYYLALTEYKGEHVRDALLFAALAAAAKAMKGNITSLEEIREATSVPVNEKATQVEEKLRAEYGIKEGIGEVEGYQIAFIPTKIVAKPKSTVGIGDTISSSAFIGEFSFTL,3500.0,3.5440680443502757,s^(-1),wildtype,SABIO,W290H +train_WT_idx002599,train,kcat,esmc,5,WT,2599,1.1.3.9,Gibberella zeae,d-galactose,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MATEPPSPLRVEAPGPPEMRTSPAIESTPEGTPQPAGGRLRFLNGCVPLSHQVAGHMYGKDKVGILQHPDGTVLKQLQPPPRGPRELEFYNMVYAADCFDGVLLELRKYLPKYYGIWSPPTAPNDLYLKLEDVTHKFNKPCIMDVKIGQKSYDPFASSEKIQQQVSKYPLMEEIGFLVLGMRVYHVHSDSYETENQHYGRSLTKETIKDGVSRFFHNGYCLRKDAVAASIQKIEKILQWFENQKQLNFYASSLLFVYEGSSQPTTTKLNDRTLAEKFLSKGQLSDTEVLEYNNNFHVLSSTANGKIESSVGKSLSKMYARHRKIYTKKHHSQTSLKVENLEQDNGWKSMSQEHLNGNVLSQLEKVFYHLPTGCQEIAEVEVRMIDFAHVFPSNTIDEGYVYGLKHLISVLRSILDN,7.4,0.8692317197309762,s^(-1),wildtype,SABIO,W290H +train_WT_idx002602,train,kcat,esmc,5,WT,2602,1.1.3.9,Gibberella zeae,d-galactose,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MLIRAFIPAHITAFFVPVFHEEPLKAGSLGAGVNLSKGTNVFASIETGTLERHIHVAFNGEPVKREEAEITYYVAEKLVPKDFLGEVEVWQYFDFPNGYGFGNSAGGALGTALALSYAFGGTWLRAAQLAHEAEVKHKGGLGDVIGQLAGGIEVRIKPGGPGIGVTDNLFFEDYKVLVVPLGRLSTREVLDGDVVKAIEVEGRKALEELLKEPKPERMMVLARNFAEKTGLLPGELSEIARELDKVLKNPSSMIMLGKGLFALVRDEEAEKAKQLLSDMNLPYDIAEIYTERPKVGRWVG,1.52,0.18184358794477257,s^(-1),wildtype,SABIO, +train_WT_idx002604,train,kcat,esmc,5,WT,2604,1.1.3.9,Gibberella zeae,d-galactose,[Mg+2],MKSGRFIGVMSGTSLDGVDVVLATIDEHRVAQLASLSWPIPVSLKQAVLDICQGQQLTLSQFGQLDTQLGQLFADAVNALLKEQNLQARDIVAIGCHGQTVWHEPTGVAPHTLQIGDNNQIVARTGITVVGDFRRRDIALGGQGAPLVPAFHHALLAHPTERRMVLNIGGIANLSLLIPGQPVGGYDTGPGNMLMDAWIWRQAGKPYDKDAEWARAGKVILPLLQNMLSDPYFSQPAPKSTGREYFNYGWLERHLRHFPGVDPRDVQATLAELTAVTISEQVLLSGGCERLMVCGGGSRNPLLMARLAALLPGTEVTTTDAVGISGDDMEALAFAWLAWRTLAGLPGNLPSVTGASQETVLGAIFPANP,116.6667,2.0669469137147334,s^(-1),wildtype,SABIO, +train_WT_idx002605,train,kcat,esmc,5,WT,2605,1.1.3.9,Gibberella zeae,d-galactose,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MAEVVAVDVGATWVRMAIVRGGVIEAIKRERNPGTEEGLERVLQGLAEGLGIDRGRVEKVGAASIGPLDLRRGYIVGSPNIKSHIVRLSTILKRLFPKSKVAIANDAVAAAWGEYLLGRLAGTPDLGYITMSTGVGGGFVVGGRLLLGSRGNAHEVGHIVVDMGWEGGRCGCGGTGHWEAIAGGRWIPRTSSVLARGWRGPETSLYRAALEGRVGSAREVFEAAAVGDDFALHVIDYIARASAAGIASVKAAYDVDAVIIGGSVYLNNRRMLRPLIERHLAAYAPFSSRIEVVDASFGDNEGVMGAYAIAYRNPEDLPIF,23.0,1.3617278360175928,s^(-1),wildtype,SABIO, +train_WT_idx002606,train,kcat,esmc,5,WT,2606,1.1.3.9,Gibberella zeae,d-galactose,O=CC[C@@H](O)[C@H](O)[C@H](O)CO,MAEVVAVDVGATWVRMAIVRGGVIEAIKRERNPGTEEGLERVLQGLAEGLGIDRGRVEKVGAASIGPLDLRRGYIVGSPNIKSHIVRLSTILKRLFPKSKVAIANDAVAAAWGEYLLGRLAGTPDLGYITMSTGVGGGFVVGGRLLLGSRGNAHEVGHIVVDMGWEGGRCGCGGTGHWEAIAGGRWIPRTSSVLARGWRGPETSLYRAALEGRVGSAREVFEAAAVGDDFALHVIDYIARASAAGIASVKAAYDVDAVIIGGSVYLNNRRMLRPLIERHLAAYAPFSSRIEVVDASFGDNEGVMGAYAIAYRNPEDLPIF,30.0,1.4771212547196624,s^(-1),wildtype,SABIO, +train_WT_idx002607,train,kcat,esmc,5,WT,2607,1.1.3.9,Gibberella zeae,d-galactose,N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,MAEVVAVDVGATWVRMAIVRGGVIEAIKRERNPGTEEGLERVLQGLAEGLGIDRGRVEKVGAASIGPLDLRRGYIVGSPNIKSHIVRLSTILKRLFPKSKVAIANDAVAAAWGEYLLGRLAGTPDLGYITMSTGVGGGFVVGGRLLLGSRGNAHEVGHIVVDMGWEGGRCGCGGTGHWEAIAGGRWIPRTSSVLARGWRGPETSLYRAALEGRVGSAREVFEAAAVGDDFALHVIDYIARASAAGIASVKAAYDVDAVIIGGSVYLNNRRMLRPLIERHLAAYAPFSSRIEVVDASFGDNEGVMGAYAIAYRNPEDLPIF,18.0,1.255272505103306,s^(-1),wildtype,SABIO, +train_WT_idx002608,train,kcat,esmc,5,WT,2608,1.1.3.9,Gibberella zeae,"2-methylene-1,3-propanediol",OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MLDDRARMEAAKKEKVEQILAEFQLQEEDLKKVMRRMQKEMDRGLRLETHEEASVKMLPTYVRSTPEGSEVGDFLSLDLGGTNFRVMLVKVGEGEEGQWSVKTKHQMYSIPEDAMTGTAEMLFDYISECISDFLDKHQMKHKKLPLGFTFSFPVRHEDIDKGILLNWTKGFKASGAEGNNVVGLLRDAIKRRGDFEMDVVAMVNDTVATMISCYYEDHQCEVGMIVGTGCNACYMEEMQNVELVEGDEGRMCVNTEWGAFGDSGELDEFLLEYDRLVDESSANPGQQLYEKLIGGKYMGELVRLVLLRLVDENLLFHGEASEQLRTRGAFETRFVSQVESDTGDRKQIYNILSTLGLRPSTTDCDIVRRACESVSTRAAHMCSAGLAGVINRMRESRSEDVMRITVGVDGSVYKLHPSFKERFHASVRRLTPSCEITFIESEEGSGRGAALVSAVACKKACMLGQ,66.4,1.8221680793680175,s^(-1),wildtype,SABIO, +train_WT_idx002609,train,kcat,esmc,5,WT,2609,1.1.3.9,Gibberella zeae,methyl alpha-d-galactopyranoside,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MLDDRARMEAAKKEKVEQILAEFQLQEEDLKKVMRRMQKEMDRGLRLETHEEASVKMLPTYVRSTPEGSEVGDFLSLDLGGTNFRVMLVKVGEGEEGQWSVKTKHQMYSIPEDAMTGTAEMLFDYISECISDFLDKHQMKHKKLPLGFTFSFPVRHEDIDKGILLNWTKGFKASGAEGNNVVGLLRDAIKRRGDFEMDVVAMVNDTVATMISCYYEDHQCEVGMIVGTGCNACYMEEMQNVELVEGDEGRMCVNTEWGAFGDSGELDEFLLEYDRLVDESSANPGQQLYEKLIGGKYMGELVRLVLLRLVDENLLFHGEASEQLRTRGAFETRFVSQVESDTGDRKQIYNILSTLGLRPSTTDCDIVRRACESVSTRAAHMCSAGLAGVINRMRESRSEDVMRITVGVDGSVYKLHPSFKERFHASVRRLTPSCEITFIESEEGSGRGAALVSAVACKKACMLGQ,38.0,1.5797835966168101,s^(-1),wildtype,SABIO, +train_WT_idx002610,train,kcat,esmc,5,WT,2610,1.1.5.3,Sus scrofa,sn-glycerol 3-phosphate,OC[C@H]1O[C@@](O)(CO)[C@@H](O)[C@@H](O)[C@@H]1O,MLDDRARMEAAKKEKVEQILAEFQLQEEDLKKVMRRMQKEMDRGLRLETHEEASVKMLPTYVRSTPEGSEVGDFLSLDLGGTNFRVMLVKVGEGEEGQWSVKTKHQMYSIPEDAMTGTAEMLFDYISECISDFLDKHQMKHKKLPLGFTFSFPVRHEDIDKGILLNWTKGFKASGAEGNNVVGLLRDAIKRRGDFEMDVVAMVNDTVATMISCYYEDHQCEVGMIVGTGCNACYMEEMQNVELVEGDEGRMCVNTEWGAFGDSGELDEFLLEYDRLVDESSANPGQQLYEKLIGGKYMGELVRLVLLRLVDENLLFHGEASEQLRTRGAFETRFVSQVESDTGDRKQIYNILSTLGLRPSTTDCDIVRRACESVSTRAAHMCSAGLAGVINRMRESRSEDVMRITVGVDGSVYKLHPSFKERFHASVRRLTPSCEITFIESEEGSGRGAALVSAVACKKACMLGQ,66.4,1.8221680793680175,s^(-1),wildtype,SABIO, +train_WT_idx002611,train,kcat,esmc,5,WT,2611,1.1.9.1,Pseudomonas putida,1-butanol,N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,MLDDRARMEAAKKEKVEQILAEFQLQEEDLKKVMRRMQKEMDRGLRLETHEEASVKMLPTYVRSTPEGSEVGDFLSLDLGGTNFRVMLVKVGEGEEGQWSVKTKHQMYSIPEDAMTGTAEMLFDYISECISDFLDKHQMKHKKLPLGFTFSFPVRHEDIDKGILLNWTKGFKASGAEGNNVVGLLRDAIKRRGDFEMDVVAMVNDTVATMISCYYEDHQCEVGMIVGTGCNACYMEEMQNVELVEGDEGRMCVNTEWGAFGDSGELDEFLLEYDRLVDESSANPGQQLYEKLIGGKYMGELVRLVLLRLVDENLLFHGEASEQLRTRGAFETRFVSQVESDTGDRKQIYNILSTLGLRPSTTDCDIVRRACESVSTRAAHMCSAGLAGVINRMRESRSEDVMRITVGVDGSVYKLHPSFKERFHASVRRLTPSCEITFIESEEGSGRGAALVSAVACKKACMLGQ,20.0,1.3010299956639813,s^(-1),wildtype,SABIO, +train_WT_idx002612,train,kcat,esmc,5,WT,2612,1.1.99.31,Pseudomonas putida,(s)-mandelate,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MTKYALVGDVGGTNARLALCDIASGEISQAKTYSGLDYPSLEAVIRVYLEEHKVEVKDGCIAIACPITGDWVAMTNHTWAFSIAEMKKNLGFSHLEIINDFTAVSMAIPMLKKEHLIQFGGAEPVEGKPIAVYGAGTGLGVAHLVHVDKRWVSLPGEGGHVDFAPNSEEEAIILEILRAEIGHVSAERVLSGPGLVNLYRAIVKADNRLPENLKPKDITERALADSCTDCRRALSLFCVIMGRFGGNLALNLGTFGGVFIAGGIVPRFLEFFKASGFRAAFEDKGRFKEYVHDIPVYLIVHDNPGLLGSGAHLRQTLGHIL,410.0,2.6127838567197355,s^(-1),wildtype,SABIO, +train_WT_idx002613,train,kcat,esmc,5,WT,2613,1.1.99.31,Pseudomonas putida,o2,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MTSTGPETSETPGATTQRHGFGIDVGGSGIKGGIVDLDTGQLIGDRIKLLTPQPATPLAVAKTIAEVVNGFGWRGPLGVTYPGVVTHGVVRTAANVDKSWIGTNARDTIGAELGGQQVTILNDADAAGLAETRYGAGKNNPGLVVLLTFGTGIGSAVIHNGTLIPNTEFGHLEVGGKEAEERAASSVKEKNDWTYPKWAKQVIRVLIAIENAIWPDLFIAGGGISRKADKWVPLLENRTPVVPAALQNTAGIVGAAMASVADTTH,87.916665,1.9440712053530158,s^(-1),wildtype,SABIO, +train_WT_idx002615,train,kcat,esmc,5,WT,2615,1.1.99.31,Pseudomonas putida,2-hydroxyisocaproate,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MTSTGPETSETPGATTQRHGFGIDVGGSGIKGGIVDLDTGQLIGDRIKLLTPQPATPLAVAKTIAEVVNGFGWRGPLGVTYPGVVTHGVVRTAANVDKSWIGTNARDTIGAELGGQQVTILNDADAAGLAETRYGAGKNNPGLVVLLTFGTGIGSAVIHNGTLIPNTEFGHLEVGGKEAEERAASSVKEKNDWTYPKWAKQVIRVLIAIENAIWPDLFIAGGGISRKADKWVPLLENRTPVVPAALQNTAGIVGAAMASVADTTH,36.83333,1.5662409839987972,s^(-1),wildtype,SABIO, +train_WT_idx002616,train,kcat,esmc,5,WT,2616,1.1.99.31,Pseudomonas putida,2-hydroxyoctanoate,OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MTSTGPETSETPGATTQRHGFGIDVGGSGIKGGIVDLDTGQLIGDRIKLLTPQPATPLAVAKTIAEVVNGFGWRGPLGVTYPGVVTHGVVRTAANVDKSWIGTNARDTIGAELGGQQVTILNDADAAGLAETRYGAGKNNPGLVVLLTFGTGIGSAVIHNGTLIPNTEFGHLEVGGKEAEERAASSVKEKNDWTYPKWAKQVIRVLIAIENAIWPDLFIAGGGISRKADKWVPLLENRTPVVPAALQNTAGIVGAAMASVADTTH,149.3333,2.1741566623377384,s^(-1),wildtype,SABIO, +train_WT_idx002617,train,kcat,esmc,5,WT,2617,1.1.99.31,Pseudomonas putida,2-hydroxyoctanoate,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSFDDLHKATERAVIQAVDQICDDFEVTPEKLDELTAYFIEQMEKGLAPPKEGHTLASDKGLPMIPAFVTGSPNGTERGVLLAADLGGTNFRICSVNLHGDHTFSMEQMKSKIPDDLLDDENVTSDDLFGFLARRTLAFMKKYHPDELAKGKDAKPMKLGFTFSYPVDQTSLNSGTLIRWTKGFRIADTVGKDVVQLYQEQLSAQGMPMIKVVALTNDTVGTYLSHCYTSDNTDSMTSGEISEPVIGCIFGTGTNGCYMEEINKITKLPQELRDKLIKEGKTHMIINVEWGSFDNELKHLPTTKYDVVIDQKLSTNPGFHLFEKRVSGMFLGEVLRNILVDLHSQGLLLQQYRSKEQLPRHLTTPFQLSSEVLSHIEIDDSTGLRETELSLLQSLRLPTTPTERVQIQKLVRAISRRSAYLAAVPLAAILIKTNALNKRYHGEVEIGCDGSVVEYYPGFRSMLRHALALSPLGAEGERKVHLKIAKDGSGVGAALCALVA,0.0721,-1.142064735280571,s^(-1),wildtype,BRENDA, +train_WT_idx002618,train,kcat,esmc,5,WT,2618,1.1.99.31,Pseudomonas putida,2-hydroxyhexanoate,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSALPQLYIQCNPLLDVSAPVDDAFLEKYKVQKTSACLMEEIHKGIFEELEQHPNVTYVPGGSGLNTARVAQWIAQAPKSSLFNYVGCASDDKYGKILKEAAEKNGVNMHLEYTTKAPTGSCAVCISGKDRSLVANLSAANLLSADHMHSSDVVETLKGCQLYYLTGFTLTIDVNYVLQVAEAARASGGQFMMNLSAPFVLQYFTESFNKAAPYLDVIFGNEVEAKALADAMKWNPASTHNLAKKAAMELPYSGTRDRIVDFTQGSQPTVYATRSGKTGSVTVQPIAHDIIVDLNGAGDAFVGGFLAAYAMSCSIQRCCEVGNYAAGVIIQHNGCTYPEKPSISP,1.433333,0.1563470998611956,s^(-1),wildtype,SABIO, +train_WT_idx002619,train,kcat,esmc,5,WT,2619,1.1.99.31,Pseudomonas putida,methyl (s)-mandelate,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,MSALPQLYIQCNPLLDVSAPVDDAFLEKYKVQKTSACLMEEIHKGIFEELEQHPNVTYVPGGSGLNTARVAQWIAQAPKSSLFNYVGCASDDKYGKILKEAAEKNGVNMHLEYTTKAPTGSCAVCISGKDRSLVANLSAANLLSADHMHSSDVVETLKGCQLYYLTGFTLTIDVNYVLQVAEAARASGGQFMMNLSAPFVLQYFTESFNKAAPYLDVIFGNEVEAKALADAMKWNPASTHNLAKKAAMELPYSGTRDRIVDFTQGSQPTVYATRSGKTGSVTVQPIAHDIIVDLNGAGDAFVGGFLAAYAMSCSIQRCCEVGNYAAGVIIQHNGCTYPEKPSISP,1.2,0.07918124604762482,s^(-1),wildtype,SABIO, +train_WT_idx002621,train,kcat,esmc,5,WT,2621,1.10.3.1,Streptomyces lavendulae,hydroquinone,O=C(CO)CO,MTYLFNQPSSFARELTEGFVAAHADKVRQVPGGVVRSTRSREGGVAIVVGGGSGHYPAFAGLVGQGLAHGAAMGNLFASPSAQQICSVARAAHNGGGVLLTFGNYAGDVLHFGQAKARLNAEGIPCELLAVTDDISSAPLNEWQKRRGVAGDLMVFKAVSAAAEAGYDLAAVLEVAERANQRTRSLGVAFSGCTLPGAEHPLFTVPEGMMAVGMGIHGEPGIRDVPISTADELAELLVSSLLKEVPHGITTLSGQRISVVLNGLGGVKYEELFVVYRRVSQLLVEQGLTVVEPEVGELVTSFNMAGLSLTLFWLDEELERFWRAPADAPAFRKGSMSPGEPLAERTFVAELEVIPNATAASKAAAHCVAAALNAARDIVLANVTELGRIDAIAGDGDHGIGMERGVIAAADKATEMLERQAGAGTLLQRAADAWADQAGGTSGAIWGVALNALGTVLGDEQRPDGRRVADGVRQAKESVMHFGKAKPGDKTLVDALIPFSLALTQRVETGMSLPEAWQQAAQCAQQAADDTAQLLPKIGRARPLAEKSLGTPDAGAISLAMILDAVSAVLNSDTTSTSSHQTATQAESER,1.34,0.12710479836480765,s^(-1),wildtype,SABIO, +train_WT_idx002622,train,kcat,esmc,5,WT,2622,1.10.3.1,Streptomyces lavendulae,guaiacol,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MASYPCHQHASAFDQAARSRGHSNRRTALRPRRQQEATEVRLEQKMPTLLRVYIDGPHGMGKTTTTQLLVALGSRDDIVYVPEPMTYWQVLGASETIANIYTTQHRLDQGEISAGDAAVVMTSAQITMGMPYAVTDAVLAPHIGGEAGSSHAPPPALTLIFDRHPIAALLCYPAARYLMGSMTPQAVLAFVALIPPTLPGTNIVLGALPEDRHIDRLAKRQRPGERLDLAMLAAIRRVYGLLANTVRYLQGGGSWREDWGQLSGTAVPPQGAEPQSNAGPRPHIGDTLFTLFRAPELLAPNGDLYNVFAWALDVLAKRLRPMHVFILDYDQSPAGCRDALLQLTSGMVQTHVTTPGSIPTICDLARTFAREMGEAN,0.058,-1.2365720064370627,s^(-1),wildtype,SABIO, +train_WT_idx002623,train,kcat,esmc,5,WT,2623,1.10.3.1,Marinomonas mediterranea,syringaldazine,N=c1nc(O)c2ncn(COC(CO)CO)c2[nH]1,MASYPCHQHASAFDQAARSRGHSNRRTALRPRRQQEATEVRLEQKMPTLLRVYIDGPHGMGKTTTTQLLVALGSRDDIVYVPEPMTYWQVLGASETIANIYTTQHRLDQGEISAGDAAVVMTSAQITMGMPYAVTDAVLAPHIGGEAGSSHAPPPALTLIFDRHPIAALLCYPAARYLMGSMTPQAVLAFVALIPPTLPGTNIVLGALPEDRHIDRLAKRQRPGERLDLAMLAAIRRVYGLLANTVRYLQGGGSWREDWGQLSGTAVPPQGAEPQSNAGPRPHIGDTLFTLFRAPELLAPNGDLYNVFAWALDVLAKRLRPMHVFILDYDQSPAGCRDALLQLTSGMVQTHVTTPGSIPTICDLARTFAREMGEAN,0.102,-0.9913998282380825,s^(-1),wildtype,SABIO, +train_WT_idx002624,train,kcat,esmc,5,WT,2624,1.10.3.1,Marinomonas mediterranea,dopamine,Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O,MASYPCHQHASAFDQAARSRGHSNRRTALRPRRQQEATEVRLEQKMPTLLRVYIDGPHGMGKTTTTQLLVALGSRDDIVYVPEPMTYWQVLGASETIANIYTTQHRLDQGEISAGDAAVVMTSAQITMGMPYAVTDAVLAPHIGGEAGSSHAPPPALTLIFDRHPIAALLCYPAARYLMGSMTPQAVLAFVALIPPTLPGTNIVLGALPEDRHIDRLAKRQRPGERLDLAMLAAIRRVYGLLANTVRYLQGGGSWREDWGQLSGTAVPPQGAEPQSNAGPRPHIGDTLFTLFRAPELLAPNGDLYNVFAWALDVLAKRLRPMHVFILDYDQSPAGCRDALLQLTSGMVQTHVTTPGSIPTICDLARTFAREMGEAN,0.38,-0.42021640338318983,s^(-1),wildtype,SABIO, +train_WT_idx002625,train,kcat,esmc,5,WT,2625,1.10.3.1,Marinomonas mediterranea,catechol,Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O,MAGFPGKEAGPPGGWRKCQEDESPENERHENFYAEIDDFAPSVLTPTGSDSGAGEEDDDGLYQVPTHWPPLMAPTGLSGERVPCRTQAAVTSNTGNSPGSRHTSCPFTLPRGAQPPAPAHQKPTAPTPKPRSRECGPSKTPDPFSWFRKTSCTEGGADSTSRSFMYQKGFEEGLAGLGLDDKSDCESEDESNFRRPSSHSALKQKNGGKGKPSGLFEHLAAHGREFSKLSKHAAQLKRLSGSVMNVLNLDDAQDTRQAKAQRKESMRVPIVTHLTNHVPVIKPACSLFLEGAPGVGKTTMLNHLKAVFGDLTIVVPEPMRYWTHVYENAIKAMHKNVTRARHGREDTSAEVLACQMKFTTPFRVLASRKRSLLVTESGARSVAPLDCWILHDRHLLSASVVFPLMLLRSQLLSYSDFIQVLATFTADPGDTIVWMKLNVEENMRRLKKRGRKHESGLDAGYLKSVNDAYHAVYCAWLLTQYFAPEDIVKVCAGLTTITTVCHQSHTPIIRSGVAEKLYKNSIFSVLKEVIQPFRADAVLLEVCLAFTRTLAYLQFVLVDLSEFQDDLPGCWTEIYMQALKNPAIRSQFFDWAGLSKVISDFERGNRD,0.01867,-1.7288556820509218,s^(-1),wildtype,SABIO, +train_WT_idx002626,train,kcat,esmc,5,WT,2626,1.10.3.1,Marinomonas mediterranea,"2,6-dimethoxyphenol",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MYETYHSGWIECITGSMFSGKSEELIRRLRRGIYAKQKVVVFKPAIDDRYHKEKVVSHNGNAIEAINISKASEIMTHDLTNVDVIGIDEVQFFDDEIVSIVEKLSADGHRVIVAGLDMDFRGEPFEPMPKLMAVSEQVTKLQAVCAVCGSSSSRTQRLINGKPAKIDDPIILVGANESYEPRCRAHHIVAPSDNNKEEL,1.48,0.17026171539495738,s^(-1),wildtype,SABIO, +train_WT_idx002628,train,kcat,esmc,5,WT,2628,1.10.3.1,Prunus armeniaca,"1,2,3-trihydroxybenzene",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MASYPGHQHASAFDQAARSRGHSNRRTALRPRRQQEATEVRPEQKMPTLLRVYIDGPHGMGKTTTTQLLVALGSRDDIVYVPEPMTYWRVLGASETIANIYTTQHRLDQGEISAGDAAVVMTSAQITIGMPYAVTDAVLAPHIGGEAGSSHAPPPALTLIFDRHPIAALLCYPAARYLMGSMTPQAVLAFVALIPPTLPGTNIVLGALPEDRHIDRLAKRQRPGERLDLAMLAAIRRVYGLLANTVRYLQGGGSWREDWGQLSGTAVPPQGAEPQSNAGPRPHIGDTLFTLFRAPELLAPNGDLYNVFAWALDVLAKRLRPMHVFILDYDQSPAGCRDALLQLTSGMIQTHVTTPGSIPTICDLARTFAREMGEAN,0.455,-0.3419886033428876,s^(-1),wildtype,SABIO, +train_WT_idx002629,train,kcat,esmc,5,WT,2629,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MASYPCHQHASAFDQAARSRGHSNRRTALRPRRQQEATEVRLEQKMPTLLRVYIDGPHGMGKTTTTQLLVALGSRDDIVYVPEPMTYWQVLGASETIANIYTTQHRLDQGEISAGDAAVVMTSAQITMGMPYAVTDAVLAPHVGGEAGSSHAPPPALTLIFDRHPIAALLCYPAARYLMGSMTPQAVLAFVALIPPTLPGTNIVLGALPEDRHIDRLAKRQRPGERLDLAMLAAIRRVYGLLANTVRYLQGGGSWWEDWGQLSGTAVPPQGAEPQSNAGPRPHIGDTLFTLFRAPELLAPNGDLYNVFAWALDVLAKRLRPMHVFILDYDQSPAGCRDALLQLTSGMVQTHVTTPGSIPTICDLARTFAREMGEAN,0.455,-0.3419886033428876,s^(-1),wildtype,SABIO, +train_WT_idx002630,train,kcat,esmc,5,WT,2630,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",N=c1nc(O)c2ncn(COC(CO)CO)c2[nH]1,MASYPGHQHASAFDQAARSRGHSNRRTALRPRRQQEATEVRPEQKMPTLLRVYIDGPHGMGKTTTTQLLVALGSRDDIVYVPEPMTYWRVLGASETIANIYTTQHRLDQGEISAGDAAVVMTSAQITIGMPYAVTDAVLAPHIGGEAGSSHAPPPALTLIFDRHPIAALLCYPAARYLMGSMTPQAVLAFVALIPPTLPGTNIVLGALPEDRHIDRLAKRQRPGERLDLAMLAAIRRVYGLLANTVRYLQGGGSWREDWGQLSGTAVPPQGAEPQSNAGPRPHIGDTLFTLFRAPELLAPNGDLYNVFAWALDVLAKRLRPMHVFILDYDQSPAGCRDALLQLTSGMIQTHVTTPGSIPTICDLARTFAREMGEAN,0.102,-0.9913998282380825,s^(-1),wildtype,SABIO, +train_WT_idx002632,train,kcat,esmc,5,WT,2632,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Cc1cn([C@H]2C[C@H](O)[C@@H](CO)O2)c(=O)nc1O,MIVTQIAGKIQVIFGPMFSGKTTELIRRIKRFNFANKKCLLIKYSKDTRYNDNIDKSFLVTHDKQNYQAFPCSILEDVKEQAQNYDVIGIDEGQFFPDVVQFSEDLANQGKTVIIAALDGTFQRKPFQSVIDLVSKAEYITKLTAVCMVCYNEAAFSKRIVESDDIELIGGIDKYISVCRGCYNSDQNEGNSTKPSKTARHSHSQSAPSVAPLAVNINPDDHLNNDY,7.5,0.8750612633917001,s^(-1),wildtype,SABIO, +train_WT_idx002633,train,kcat,esmc,5,WT,2633,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",[Mg+2],MNGGHIQLIIGPMFSGKSTELIRRVRRYQIAQYKCVTIKYSNDNRYGTGLWTHDKNNFEALEATKLCDVLESITDFSVIGIDEGQFFPDIVEFCERMANEGKIVIVAALDGTFQRKPFNNILNLIPLSEMVVKLTAVCMKCFKEASFSKRLGEETEIEIIGGNDMYQSVCRKCYIDS,0.2,-0.6989700043360187,s^(-1),wildtype,SABIO, +train_WT_idx002634,train,kcat,esmc,5,WT,2634,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSAMREKGDIIIGIDAGTSVLKAVAFDFSGRQIESAAVRNTYVTGDHGAVTQSLAQTWQDCARALRDLGAKLPGLAQRTAAIAVTGQGDGTWLVGKDNRPVGDAWIWLDARAASTVTRLAAGPMNRARFEATGTGLNTCQQGAQMAHMDTIAPELLDNAEAALHCKDWLYLNLTGVRATDPSEASFTFGNFRTRQYDDVVIEALGLQKRRNLLPEIIDGSQSQHPLSAEAAAATGLLAGTPVSLGYVDMAMTALGAGVCGGTAGAGCSTIGSTGVHMRAKPVADIHLNKEGTGYVIALPIPGIVTQVQTNMGATINIDWILQVAADLMSTPEKPVSLGDLIPRLDDWFNASRPGAILYHPYISEAGERGPFVNANARAGFIGLSSRDRFPELVRSVVEGLGMATRDCYAAMGEMPAELRITGGAARSKALRGTLSAAVNAPVRVSAREEAGAAGAAMMAAVAIGAYPAMDDCIAEWVEPLLGASEAPDAARAHQYEELFVAYREARLALAPVWDKLASGK,230.0,2.361727836017593,s^(-1),wildtype,SABIO, +train_WT_idx002635,train,kcat,esmc,5,WT,2635,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",N[C@@H](CO)C(=O)O,MNHIHEHLKLVPVDKIDLHETFEPLRLEKTKSSIEADDFIRHPILVTAMQHGRYMVIDGVHRYTSLKALGCKKVPVQEIHETQYSISTWQHKVPFGVWWETLQQEHRLPWTTETRQEAPFITMCHGDTEQYLYTKDLGEAHFQVWEKVVASYSGCCSVERIAQGTYPCLSQQDVLMKYQPLSYKEIEAVVHKGETVPAGVTRFNISGRCLNLQVPLALLKQDDDVEQLRNWKQFLADKFANMRCYTEKVYLVEQ,0.1666667,-0.778151163524756,s^(-1),wildtype,SABIO, +train_WT_idx002637,train,kcat,esmc,5,WT,2637,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MVIMEGFKIAMKVIDEIDKKIKPLIGWEKADEVVKIGADGTPTKRIDVIAENMAINILEKFSGGILISEEIGLKVVGDELEYIFILDPIDGTYNALKSIPIYSTSIAVAKIKGEDKKLIRENINNIDWIKSFIANKYTINDLYVGIVKNLATGDLYYAIKGEGSFLEKDGEKIKIETKNIKDLKEASVGLFVYGLSNDLLEFLKERKVRRVRLFGSMALEMCYVVSGALDAYINVNENSRLCDIAGAYVICREGNAIVTNKNGKPLNMKLHLMERTSLIVSNKYLHKKLIALFGNRWIIKPVKFGIVVREDKEEAINLAIEICKYLKDKNIPFCVEDFLRERVGGDKFDISAISHIIAIGGDGTILRASRLVNGETIPIIAVNMGKVGFLAEFCKDEVFEIIDKVIYGEYEIEKRSKLSCKIIKDNRVIKTPSALNEMVVITKNPAKILEFDVYVNDTLVENVRADGIIVSTPTGSTAYSLSAGGPIVEPNVDCFIISPICPFKLSSRPLVISASNRIKLKLKLEKPALLVIDGSVEYEINKDDELIFEKSDSYAYFVKGQSFYNKLSRCLGIK,424.0,2.6273658565927325,s^(-1),wildtype,SABIO, +train_WT_idx002639,train,kcat,esmc,5,WT,2639,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MAVFRSGLLVLTTPLASLAPRLASILTSAARLVNHTLYVHLQPGMSLEGPAQPQSSPVQATFEVLDFITHLYAGADVHRHLDVRILLTNIRTKSTFLPPLPTSVQNLAHPPEVVLTDFQTLDGSQYNPVKQQLVRYATSCYSCCPRLASVLLYSDYGIGEVPVEPLDVPLPSTIRPASPVAGSPKQPVRGYYRGAVGGTFDRLHNAHKVLLSVACILAQEQLVVGVADKDLLKSKLLPELLQPYTERVEHLSEFLVDIKPSLTFDVIPLLDPYGPAGSDPSLEFLVVSEETYRGGMAINRFRLENDLEELALYQIQLLKDLRHTENEEDKVSSSSFRQRMLGNLLRPPYERPELPTCLYVIGLTGISGSGKSSIAQRLKGLGAFVIDSDHLGHRAYAPGGPAYQPVVEAFGTDILHKDGIINRKVLGSRVFGNKKQLKILTDIMWPIIAKLAREEMDRAVAEGKRVCVIDAAVLLEAGWQNLVHEVWTAVIPETEAVRRIVERDGLSEAAAQSRLQSQMSGQQLVEQSHVVLSTLWEPHITQRQVEKAWALLQKRIPKTHQALD,14.2,1.1522883443830565,s^(-1),wildtype,SABIO, +train_WT_idx002640,train,kcat,esmc,5,WT,2640,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSMSNSLKKLSSCVLIDLDGTLINTDGVVGDILRKYLCKYGKQWDGRESLKIVGKTPVEAATTIVEDYELPCKVDEFNSEFYPLFSAQMDKIKSLPGANRLIRHLKCHGVPVALASNSSRANIESKISYHEGWKECFSVIVGSDEVSKGKPSPDIFLEAAKRLKKDPADCLVIEDSVPGVMAGKAAGTKVIAVPSLPKQTHLYTSADEVINSLLDIRLEKWGLPPFQDWIENTLPIDPWHIGGPVIKGFGRGSKVLGIPTANLSTKDYADELVEHPSGVYFGWAGLAKRGVFKMVMSIGWNPYFNNKEKTIEPWLLHDFTEDFYGEELRLIIVGYIRPEANFSSLESLIAKIHEDREVAEKALDLPSYAKFKGDPYLTK,0.583,-0.23433144524098592,s^(-1),wildtype,SABIO, +train_WT_idx002641,train,kcat,esmc,5,WT,2641,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",[Mg+2],MSMSNSLKKLSSCVLIDLDGTLINTDGVVGDILRKYLCKYGKQWDGRESLKIVGKTPVEAATTIVEDYELPCKVDEFNSEFYPLFSAQMDKIKSLPGANRLIRHLKCHGVPVALASNSSRANIESKISYHEGWKECFSVIVGSDEVSKGKPSPDIFLEAAKRLKKDPADCLVIEDSVPGVMAGKAAGTKVIAVPSLPKQTHLYTSADEVINSLLDIRLEKWGLPPFQDWIENTLPIDPWHIGGPVIKGFGRGSKVLGIPTANLSTKDYADELVEHPSGVYFGWAGLAKRGVFKMVMSIGWNPYFNNKEKTIEPWLLHDFTEDFYGEELRLIIVGYIRPEANFSSLESLIAKIHEDREVAEKALDLPSYAKFKGDPYLTK,0.443,-0.3535962737769304,s^(-1),wildtype,SABIO, +train_WT_idx002642,train,kcat,esmc,5,WT,2642,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",O=CC(O)CO,MSQFFFNQRTHLVSDVIDGAIIASPWNNLARLESDPAIRIVVRRDLNKNNVAVISGGGSGHEPAHVGFIGKGMLTAAVCGDVFASPSVDAVLTAIQAVTGEAGCLLIVKNYTGDRLNFGLAAEKARRLGYNVEMLIVGDDISLPDNKHPRGIAGTILVHKIAGYFAERGYNLATVLREAQYAASNTFSLGVALSSCHLPQETDAAPRHHPGHAELGMGIHGEPGASVIDTQNSAQVVNLMVDKLLAALPETGRLAVMINNLGGVSVAEMAIITRELASSPLHSRIDWLIGPASLVTALDMKGFSLTAIVLEESIEKALLTEVETSNWPTPVPPREITCVVSSHASARVEFQPSANALVAGIVELVTATLSDLETHLNALDAKVGDGDTGSTFAAAAREIASLLHRQQLPLNNLATLFALIGERLTVVMGGSSGVLMSIFFTAAGQKLEQGANVVEALNTGLAQMKFYGGADEGDRTMIDALQPALTSLLAQPKNLQAAFDAAQAGAERTCLSSKANAGRASYLSSESLLGNMDPGAQRLAMVFKALAESELG,5.166667,0.713210471469627,s^(-1),wildtype,SABIO, +train_WT_idx002643,train,kcat,esmc,5,WT,2643,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSQFFFNQRTHLVSDVIDGAIIASPWNNLARLESDPAIRIVVRRDLNKNNVAVISGGGSGHEPAHVGFIGKGMLTAAVCGDVFASPSVDAVLTAIQAVTGEAGCLLIVKNYTGDRLNFGLAAEKARRLGYNVEMLIVGDDISLPDNKHPRGIAGTILVHKIAGYFAERGYNLATVLREAQYAASNTFSLGVALSSCHLPQETDAAPRHHPGHAELGMGIHGEPGASVIDTQNSAQVVNLMVDKLLAALPETGRLAVMINNLGGVSVAEMAIITRELASSPLHSRIDWLIGPASLVTALDMKGFSLTAIVLEESIEKALLTEVETSNWPTPVPPREITCVVSSHASARVEFQPSANALVAGIVELVTATLSDLETHLNALDAKVGDGDTGSTFAAAAREIASLLHRQQLPLNNLATLFALIGERLTVVMGGSSGVLMSIFFTAAGQKLEQGANVVEALNTGLAQMKFYGGADEGDRTMIDALQPALTSLLAQPKNLQAAFDAAQAGAERTCLSSKANAGRASYLSSESLLGNMDPGAQRLAMVFKALAESELG,5.0,0.6989700043360189,s^(-1),wildtype,SABIO, +train_WT_idx002644,train,kcat,esmc,5,WT,2644,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MEEKQILCVGLVVLDVISLVDKYPKEDSEIRCLSQRWQRGGNASNSCTVLSLLGAPCAFMGSMAPGHVADFLVADFRRRGVDVSQVAWQSKGDTPSSCCIINNSNGNRTIVLHDTSLPDVSATDFEKVDLTQFKWIHIEGRNASEQVKMLQRIDAHNTRQPPEQKIRVSVEVEKPREELFQLFGYGDVVFVSKDVAKHLGFQSAEEALRGLYGRVRKGAVLVCAWAEEGADALGPDGKLLHSDAFPPPRVVDTLGAGDTFNASVIFSLSQGRSVQEALRFGCQVAGKKCGLQGFDGIV,9.649999999999999,0.9845273133437925,s^(-1),wildtype,SABIO, +train_WT_idx002645,train,kcat,esmc,5,WT,2645,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",OC1OC[C@@H](O)[C@@H](O)[C@H]1O,MEEKQILCVGLVVLDVISLVDKYPKEDSEIRCLSQRWQRGGNASNSCTVLSLLGAPCAFMGSMAPGHVADFLVADFRRRGVDVSQVAWQSKGDTPSSCCIINNSNGNRTIVLHDTSLPDVSATDFEKVDLTQFKWIHIEGRNASEQVKMLQRIDAHNTRQPPEQKIRVSVEVEKPREELFQLFGYGDVVFVSKDVAKHLGFQSAEEALRGLYGRVRKGAVLVCAWAEEGADALGPDGKLLHSDAFPPPRVVDTLGAGDTFNASVIFSLSQGRSVQEALRFGCQVAGKKCGLQGFDGIV,1.55,0.1903316981702915,s^(-1),wildtype,SABIO, +train_WT_idx002646,train,kcat,esmc,5,WT,2646,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",OCC1(O)OC[C@H](O)[C@@H](O)[C@@H]1O,MEEKQILCVGLVVLDVISLVDKYPKEDSEIRCLSQRWQRGGNASNSCTVLSLLGAPCAFMGSMAPGHVADFLVADFRRRGVDVSQVAWQSKGDTPSSCCIINNSNGNRTIVLHDTSLPDVSATDFEKVDLTQFKWIHIEGRNASEQVKMLQRIDAHNTRQPPEQKIRVSVEVEKPREELFQLFGYGDVVFVSKDVAKHLGFQSAEEALRGLYGRVRKGAVLVCAWAEEGADALGPDGKLLHSDAFPPPRVVDTLGAGDTFNASVIFSLSQGRSVQEALRFGCQVAGKKCGLQGFDGIV,5.85,0.7671558660821804,s^(-1),wildtype,SABIO, +train_WT_idx002647,train,kcat,esmc,5,WT,2647,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKTKFCTGGEAEPSPLGLLLSCGSGSAAPAPGVGQQRDAASDLESKQLGGQQPPLALPPPPPLPLPLPLPQPPPPQPPADEQPEPRTRRRAYLWCKEFLPGAWRGLREDEFHISVIRGGLSNMLFQCSLPDTTATLGDEPRKVLLRLYGAILQMRSCNKEGSEQAQKENEFQGAEAMVLESVMFAILAERSLGPKLYGIFPQGRLEQFIPSRRLDTEELSLPDISAEIAEKMATFHGMKMPFNKEPKWLFGTMEKYLKEVLRIKFTEESRIKKLHKLLSYNLPLELENLRSLLESTPSPVVFCHNDCQEGNILLLEGRENSEKQKLMLIDFEYSSYNYRGFDIGNHFCEWMYDYSYEKYPFFRANIRKYPTKKQQLHFISSYLPAFQNDFENLSTEEKSIIKEEMLLEVNRFALASHFLWGLWSIVQAKISSIEFGYMDYAQARFDAYFHQKRKLGV,18.6,1.2695129442179163,s^(-1),wildtype,SABIO, +train_WT_idx002648,train,kcat,esmc,5,WT,2648,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKVGIDAGGTLIKIVQEQDNQRTFKTELTKNIDQVVEWLNQQQIEKLCLTGGNAGVIAENINIPAQIFVEFDAASQGLGILLKEQGHDLADYIFANVGTGTSLHYFDGQSQRRVGGIGTGGGMIQGLGYLLSQITDYKQLTDMAQHGDRNTIDLKVRHIYKDTEPPIPGDLTAANFGHVLHHLDADFTPSNKLAAVIGVVGEVVTTMAITVAREFKTENIVYIGSSFHNNALLRKVVEDYTVLRGCKPYYVENGAFSGAIGALYLEK,165.2833335,2.218229063287696,s^(-1),wildtype,SABIO, +train_WT_idx002649,train,kcat,esmc,5,WT,2649,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",CC(C)(CO)[C@@H](O)C(O)=NCCC(=O)[O-],MYLLVDVGNTHSVFSITEDGKTFRRWRLSTGVFQTEDELFSHLHPLLGDAMREIKGIGVASVVPTQNTVIERFSQKYFHISPIWVKAKNGCVKWNVKNPSEVGADRVANVVAFVKEYGKNGIIIDMGTATTVDLVVNGSYEGGAILPGFFMMVHSLFRGTAKLPLVEVKPADFVVGKDTEENIRLGVVNGSVYALEGIIGRIKEVYGDLPVVLTGGQSKIVKDMIKHEIFDEDLTIKGVYHFCFGD,0.29,-0.5376020021010439,s^(-1),wildtype,SABIO, +train_WT_idx002650,train,kcat,esmc,5,WT,2650,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MLLVIDVGNTNTVLGVYHDGKLEYHWRIETSRHKTEDEFGMILRSLFDHSGLMFEQIDGIIISSVVPPIMFALERMCTKYFHIEPQIVGPGMKTGLNIKYDNPKEVGADRIVNAVAAIHLYGNPLIVVDFGTATTYCYIDENKQYMGGAIAPGITISTEALYSRAAKLPRIEITRPDNIIGKNTVSAMQSGILFGYVGQVEGIVKRMKWQAKQEPKVIATGGLAPLIANESDCIDIVDPFLTLKGLELIYERNRVGSV,2.105,0.3232521001716871,s^(-1),wildtype,SABIO, +train_WT_idx002652,train,kcat,esmc,5,WT,2652,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",CCCCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)CO,MKVGIDAGGTLIKIVQEQDNQRTFKTELTKNIDQVVEWLNQQQIEKLCLTGGNAGVIAENINIPAQIFVEFDAASQGLGILLKEQGHDLADYIFANVGTGTSLHYFDGQSQRRVGGIGTGGGMIQGLGYLLSQITDYKQLTDMAQHGDRNTIDLKVRHIYKDTEPPIPGDLTAANFGHVLHHLDADFTPSNKLAAVIGVVGEVVTTMAITVAREFKTENIVYIGSSFHNNALLRKVVEDYTVLRGCKPYYVENGAFSGAIGALYLEK,0.15,-0.8239087409443188,s^(-1),wildtype,SABIO, +train_WT_idx002653,train,kcat,esmc,5,WT,2653,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",CC(C)(CO)[C@@H](O)C(O)=NCCC(=O)[O-],MSRLSEPSPYVEFDRRQWRALRMSTPLALTEEELVGLRGLGEQIDLLEVEEVYLPLARLIHLQVAARQRLFAATAEFLGEPQQNPDRPVPFIIGVAGSVAVGKSTTARVLQALLARWDHHPRVDLVTTDGFLYPNAELQRRNLMHRKGFPESYNRRALMRFVTSVKSGSDYACAPVYSHLHYDIIPGAEQVVRHPDILILEGLNVLQTGPTLMVSDLFDFSLYVDARIEDIEQWYVSRFLAMRTTAFADPESHFHHYAAFSDSQAVVAAREIWRTINRPNLVENILPTRPRATLVLRKDADHSINRLRLRKL,0.411,-0.38615817812393083,s^(-1),wildtype,SABIO, +train_WT_idx002654,train,kcat,esmc,5,WT,2654,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",CC(C)(CO)[C@@H](O)C(O)=NCCC(=O)[O-],MSIKEQTLMTPYLQFDRNQWAALRDSVPMTLSEDEIARLKGINEDLSLEEVAEIYLPLSRLLNFYISSNLRRQAVLEQFLGTNGQRIPYIISIAGSVAVGKSTTARVLQALLSRWPEHRRVELITTDGFLHPNQVLKERGLMKKKGFPESYDMHRLVKFVSDLKSGVPNVTAPVYSHLIYDVIPDGDKTVVQPDILILEGLNVLQSGMDYPHDPHHVFVSDFVDFSIYVDAPEDLLQTWYINRFLKFREGAFTDPDSYFHNYAKLTKEEAIKTAMTLWKEINWLNLKQNILPTRERASLILTKSANHAVEEVRLRK,0.071,-1.1487416512809248,s^(-1),wildtype,SABIO, +train_WT_idx002655,train,kcat,esmc,5,WT,2655,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSIKEQTLMTPYLQFDRNQWAALRDSVPMTLSEDEIARLKGINEDLSLEEVAEIYLPLSRLLNFYISSNLRRQAVLEQFLGTNGQRIPYIISIAGSVAVGKSTTARVLQALLSRWPEHRRVELITTDGFLHPNQVLKERGLMKKKGFPESYDMHRLVKFVSDLKSGVPNVTAPVYSHLIYDVIPDGDKTVVQPDILILEGLNVLQSGMDYPHDPHHVFVSDFVDFSIYVDAPEDLLQTWYINRFLKFREGAFTDPDSYFHNYAKLTKEEAIKTAMTLWKEINWLNLKQNILPTRERASLILTKSANHAVEEVRLRK,1.14,0.05690485133647256,s^(-1),wildtype,SABIO, +train_WT_idx002656,train,kcat,esmc,5,WT,2656,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Cc1ncc(CO)c(C=O)c1O,MSMHKALTIAGSDSSGGAGIQADLKTFQEKNVYGMTALTVIVAMDPNNSWNHQVFPIDTDTIRAQLATITDGIGVDAMKTGMLPTVDIIELAAKTIKEKQLKNVVIDPVMVCKGANEVLYPEHAQALREQLAPLATVITPNLFEASQLSGMDELKTVDDMIEAAKKIHALGAQYVVITGGGKLKHEKAVDVLYDGETAEVLESEMIDTPYTHGAGCTFSAAVTAELAKGAEVKEAIYAAKEFITAAIKESFPLNQYVGPTKHSALRLNQQS,0.032,-1.494850021680094,s^(-1),wildtype,SABIO, +train_WT_idx002657,train,kcat,esmc,5,WT,2657,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",N[C@@H](CCO)C(=O)O,MKVRVKAPCTSANLGVGFDVFGLCLKEPYDVIEVEAIDDKEIIIEVDDKNIPTDPDKNVAGIVAKKMIDDFNIGKGVKITIKKGVKAGSGLGSSAASSAGTAYAINELFKLNLDKLKLVDYASYGELASSGAKHADNVAPAIFGGFTMVTNYEPLEVLHIPIDFKLDILIAIPNISINTKEAREILPKAVGLKDLVNNVGKACGMVYALYNKDKSLFGRYMMSDKVIEPVRGKLIPNYFKIKEEVKDKVYGITISGSGPSIIAFPKEEFIDEVENILRDYYENTIRTEVGKGVEVV,28.0,1.4471580313422192,s^(-1),wildtype,SABIO, +train_WT_idx002658,train,kcat,esmc,5,WT,2658,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",N[C@@H](CCO)C(=O)O,MVKVYAPASSANMSVGFDVLGAAVTPVDGALLGDVVTVEAAETFSLNNLGRFADKLPSEPRENIVYQCWERFCQELGKQIPVAMTLEKNMPIGSGLGSSACSVVAALMAMNEHCGKPLNDTRLLALMGELEGRISGSIHYDNVAPCFLGGMQLMIEENDIISQQVPGFDEWLWVLAYPGIKVSTAEARAILPAQYRRQDCIAHGRHLAGFIHACYSRQPELAAKLMKDVIAEPYRERLLPGFRQARQAVAEIGAVASGISGSGPTLFALCDKPETAQRVADWLGKNYLQNQEGFVHICRLDTAGARVLEN,18.3,1.2624510897304295,s^(-1),wildtype,SABIO, +train_WT_idx002659,train,kcat,esmc,5,WT,2659,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",N[C@H](CCO)C(=O)O,MVKVYAPASSANMSVGFDVLGAAVTPVDGALLGDVVTVEAAETFSLNNLGRFADKLPSEPRENIVYQCWERFCQELGKQIPVAMTLEKNMPIGSGLGSSACSVVAALMAMNEHCGKPLNDTRLLALMGELEGRISGSIHYDNVAPCFLGGMQLMIEENDIISQQVPGFDEWLWVLAYPGIKVSTAEARAILPAQYRRQDCIAHGRHLAGFIHACYSRQPELAAKLMKDVIAEPYRERLLPGFRQARQAVAEIGAVASGISGSGPTLFALCDKPETAQRVADWLGKNYLQNQEGFVHICRLDTAGARVLEN,8.3,0.919078092376074,s^(-1),wildtype,SABIO, +train_WT_idx002661,train,kcat,esmc,5,WT,2661,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",CCOC(=O)[C@@H](N)CCO,MVKVYAPASSANMSVGFDVLGAAVTPVDGALLGDVVTVEAAETFSLNNLGRFADKLPSEPRENIVYQCWERFCQELGKQIPVAMTLEKNMPIGSGLGSSACSVVAALMAMNEHCGKPLNDTRLLALMGELEGRISGSIHYDNVAPCFLGGMQLMIEENDIISQQVPGFDEWLWVLAYPGIKVSTAEARAILPAQYRRQDCIAHGRHLAGFIHACYSRQPELAAKLMKDVIAEPYRERLLPGFRQARQAVAEIGAVASGISGSGPTLFALCDKPETAQRVADWLGKNYLQNQEGFVHICRLDTAGARVLEN,13.6,1.1335389083702174,s^(-1),wildtype,SABIO, +train_WT_idx002662,train,kcat,esmc,5,WT,2662,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",CC(C)OC(=O)[C@@H](N)CCO,MVKVYAPASSANMSVGFDVLGAAVTPVDGALLGDVVTVEAAETFSLNNLGRFADKLPSEPRENIVYQCWERFCQELGKQIPVAMTLEKNMPIGSGLGSSACSVVAALMAMNEHCGKPLNDTRLLALMGELEGRISGSIHYDNVAPCFLGGMQLMIEENDIISQQVPGFDEWLWVLAYPGIKVSTAEARAILPAQYRRQDCIAHGRHLAGFIHACYSRQPELAAKLMKDVIAEPYRERLLPGFRQARQAVAEIGAVASGISGSGPTLFALCDKPETAQRVADWLGKNYLQNQEGFVHICRLDTAGARVLEN,13.6,1.1335389083702174,s^(-1),wildtype,SABIO, +train_WT_idx002664,train,kcat,esmc,5,WT,2664,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MVKVYAPASSANMSVGFDVLGAAVTPVDGALLGDVVTVEAAETFSLNNLGRFADKLPSEPRENIVYQCWERFCQELGKQIPVAMTLEKNMPIGSGLGSSACSVVAALMAMNEHCGKPLNDTRLLALMGELEGRISGSIHYDNVAPCFLGGMQLMIEENDIISQQVPGFDEWLWVLAYPGIKVSTAEARAILPAQYRRQDCIAHGRHLAGFIHACYSRQPELAAKLMKDVIAEPYRERLLPGFRQARQAVAEIGAVASGISGSGPTLFALCDKPETAQRVADWLGKNYLQNQEGFVHICRLDTAGARVLEN,0.016,-1.7958800173440752,s^(-1),wildtype,SABIO, +train_WT_idx002665,train,kcat,esmc,5,WT,2665,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSIQENISSLQLRSWVSKSQRDLAKSILIGAPGGPAGYLRRASVAQLTQELGTAFFQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSIIATIGPASRSVERLKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESFAGSPLSYRPVAIALDTKGPEIRTGILQGGPESEVELVKGSQVLVTVDPAFRTRGNANTVWVDYPNIVRVVPVGGRIYIDDGLISLVVQKIGPEGLVTQVENGGVLGSRKGVNLPGAQVDLPGLSEQDVRDLRFGVEHGVDIVFASFVRKASDVAAVRAALGPEGHGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGIEIPAEKVFLAQKMMIGRCNLAGKPVVCATQMLESMITKPRPTRAETSDVANAVLDGADCIMLSGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELRRAAPLSRDPTEVTAIGAVEAAFKCCAAAIIVLTTTGRSAQLLSRYRPRAAVIAVTRSAQAARQVHLCRGVFPLLYREPPEAIWADDVDRRVQFGIESGKLRGFLRVGDLVIVVTGWRPGSGYTNIMRVLSIS,355.0,2.550228353055094,s^(-1),wildtype,SABIO, +train_WT_idx002666,train,kcat,esmc,5,WT,2666,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSIQENISSLQLRSWVSKSQRDLAKSILIGAPGGPAGYLRRASVAQLTQELGTAFFQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSIIATIGPASRSVERLKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESFAGSPLSYRPVAIALDTKGPEIRTGILQGGPESEVELVKGSQVLVTVDPAFRTRGNANTVWVDYPNIVRVVPVGGRIYIDDGLISLVVQKIGPEGLVTQVENGGVLGSRKGVNLPGAQVDLPGLSEQDVRDLRFGVEHGVDIVFASFVRKASDVAAVRAALGPEGHGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGIEIPAEKVFLAQKMMIGRCNLAGKPVVCATQMLESMITKPRPTRAETSDVANAVLDGADCIMLSGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELRRAAPLSRDPTEVTAIGAVEAAFKCCAAAIIVLTTTGRSAQLLSRYRPRAAVIAVTRSAQAARQVHLCRGVFPLLYREPPEAIWADDVDRRVQFGIESGKLRGFLRVGDLVIVVTGWRPGSGYTNIMRVLSIS,349.0,2.5428254269591797,s^(-1),wildtype,SABIO, +train_WT_idx002667,train,kcat,esmc,5,WT,2667,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",O=P(O)(O)OC[C@H]1O[C@@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O,MSIQENISSLQLRSWVSKSQRDLAKSILIGAPGGPAGYLRRASVAQLTQELGTAFFQQQQLPAAMADTFLEHLCLLDIDSEPVAARSTSIIATIGPASRSVERLKEMIKAGMNIARLNFSHGSHEYHAESIANVREAVESFAGSPLSYRPVAIALDTKGPEIRTGILQGGPESEVELVKGSQVLVTVDPAFRTRGNANTVWVDYPNIVRVVPVGGRIYIDDGLISLVVQKIGPEGLVTQVENGGVLGSRKGVNLPGAQVDLPGLSEQDVRDLRFGVEHGVDIVFASFVRKASDVAAVRAALGPEGHGIKIISKIENHEGVKRFDEILEVSDGIMVARGDLGIEIPAEKVFLAQKMMIGRCNLAGKPVVCATQMLESMITKPRPTRAETSDVANAVLDGADCIMLSGETAKGNFPVEAVKMQHAIAREAEAAVYHRQLFEELRRAAPLSRDPTEVTAIGAVEAAFKCCAAAIIVLTTTGRSAQLLSRYRPRAAVIAVTRSAQAARQVHLCRGVFPLLYREPPEAIWADDVDRRVQFGIESGKLRGFLRVGDLVIVVTGWRPGSGYTNIMRVLSIS,64.9,1.8122446968003694,s^(-1),wildtype,SABIO, +train_WT_idx002668,train,kcat,esmc,5,WT,2668,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",C=C(OP(=O)(O)O)C(=O)O,MSRLERLTSLNVVAGSDLRRTSIIGTIGPKTNNPETLVALRKAGLNIVRMNFSHGSYEYHKSVIDNARKSEELYPGRPLAIALDTKGPEIRTGTTTNDVDYPIPPNHEMIFTTDDKYAKACDDKIMYVDYKNITKVISAGRIIYVDDGVLSFQVLEVVDDKTLKVKALNAGKICSHKGVNLPGTDVDLPALSEKDKEDLRFGVKNGVHMVFASFIRTANDVLTIREVLGEQGKDVKIIVKIENQQGVNNFDEILKVTDGVMVARGDLGIEIPAPEVLAVQKKLIAKSNLAGKPVICATQMLESMTYNPRPTRAEVSDVGNAILDGADCVMLSGETAKGNYPINAVTTMAETAVIAEQAIAYLPNYDDMRNCTPKPTSTTETVAASAVAAVFEQKAKAIIVLSTSGTTPRLVSKYRPNCPIILVTRCPRAARFSHLYRGVFPFVFEKEPVSDWTDDVEARINFGIEKAKEFGILKKGDTYVSIQGFKAGAGHSNTLQVSTV,188.0,2.27415784926368,s^(-1),wildtype,SABIO, +train_WT_idx002670,train,kcat,esmc,5,WT,2670,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",O=P(O)(O)OC[C@H]1O[C@@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O,MKKTKIVCTIGPKTESEEMLAKMLDAGMNVMRLNFSHGDYAEHGQRIQNLRNVMSKTGKTAAILLDTKGPEIRTMKLEGGNDVSLKAGQTFTFTTDKSVIGNSEMVAVTYEGFTTDLSVGNTVLVDDGLIGMEVTAIEGNKVICKVLNNGDLGENKGVNLPGVSIALPALAEKDKQDLIFGCEQGVDFVAASFIRKRSDVIEIREHLKAHGGENIHIISKIENQEGLNNFDEILEASDGIMVARGDLGVEIPVEEVIFAQKMMIEKCIRARKVVITATQMLDSMIKNPRPTRAEAGDVANAILDGTDAVMLSGESAKGKYPLEAVSIMATICERTDRVMNSRLEFNNDNRKLRITEAVCRGAVETAEKLDAPLIVVATQGGKSARAVRKYFPDATILALTTNEKTAHQLVLSKGVVPQLVKEITSTDDFYRLGKELALQSGLAHKGDVVVMVSGALVPSGTTNTASVHVL,160.0,2.204119982655925,s^(-1),wildtype,SABIO, +train_WT_idx002671,train,kcat,esmc,5,WT,2671,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",O=P(O)(O)OC[C@H]1O[C@@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O,MSRLERLTSLNVVAGSDLRRTSIIGTIGPKTNNPETLVALRKAGLNIVRMNFSHGSYEYHKSVIDNARKSEELYPGRPLAIALDTKGPEIRTGTTTNDVDYPIPPNHEMIFTTDDKYAKACDDKIMYVDYKNITKVISAGRIIYVDDGVLSFQVLEVVDDKTLKVKALNAGKICSHKGVNLPGTDVDLPALSEKDKEDLRFGVKNGVHMVFASFIRTANDVLTIREVLGEQGKDVKIIVKIENQQGVNNFDEILKVTDGVMVARGDLGIEIPAPEVLAVQKKLIAKSNLAGKPVICATQMLESMTYNPRPTRAEVSDVGNAILDGADCVMLSGETAKGNYPINAVTTMAETAVIAEQAIAYLPNYDDMRNCTPKPTSTTETVAASAVAAVFEQKAKAIIVLSTSGTTPRLVSKYRPNCPIILVTRCPRAARFSHLYRGVFPFVFEKEPVSDWTDDVEARINFGIEKAKEFGILKKGDTYVSIQGFKAGAGHSNTLQVSTV,195.0,2.290034611362518,s^(-1),wildtype,SABIO, +train_WT_idx002672,train,kcat,esmc,5,WT,2672,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSRLERLTSLNVVAGSDLRRTSIIGTIGPKTNNPETLVALRKAGLNIVRMNFSHGSYEYHKSVIDNARKSEELYPGRPLAIALDTKGPEIRTGTTTNDVDYPIPPNHEMIFTTDDKYAKACDDKIMYVDYKNITKVISAGRIIYVDDGVLSFQVLEVVDDKTLKVKALNAGKICSHKGVNLPGTDVDLPALSEKDKEDLRFGVKNGVHMVFASFIRTANDVLTIREVLGEQGKDVKIIVKIENQQGVNNFDEILKVTDGVMVARGDLGIEIPAPEVLAVQKKLIAKSNLAGKPVICATQMLESMTYNPRPTRAEVSDVGNAILDGADCVMLSGETAKGNYPINAVTTMAETAVIAEQAIAYLPNYDDMRNCTPKPTSTTETVAASAVAAVFEQKAKAIIVLSTSGTTPRLVSKYRPNCPIILVTRCPRAARFSHLYRGVFPFVFEKEPVSDWTDDVEARINFGIEKAKEFGILKKGDTYVSIQGFKAGAGHSNTLQVSTV,20.146,1.3041888296148432,s^(-1),wildtype,SABIO, +train_WT_idx002673,train,kcat,esmc,5,WT,2673,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",[Mg+2],MDPNSTVSGDGQATAAIEHRSFARIGFLGNPSDVYFGRTISLTIGNFWASVKLEPSEHLVIKPHPFHDLVQFTSLDHLLNRLQNEGYYGGVRLLMAICKVFRNYCKENDIQLHQANFSLSYDTNIPRQTGLSGSSAIVSAALNCLLDFYNVRHLIKVQVRPNIVLSAEKELGIVAGLQDRVAQVYGGLVHMDFSKEHMDKLGHGIYTPMDISLLPPLHLIYAENPSDSGKVHSMVRQRWLDGDEFIISSMKEVGSLAEEGRTALLNKDHSKLVELMNLNFDIRRRMFGDECLGAMNIEMVEVARRVGAASKFTGSGGAVVVFCPEGPSQVKLLEEECRKAGFTLQPVKIAPSCLNDSDIQTL,8.5,0.9294189257142927,s^(-1),wildtype,SABIO, +train_WT_idx002674,train,kcat,esmc,5,WT,2674,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Cc1ncc(CO)c(=N)[nH]1,MSMHKALTIAGSDSSGGAGIQADLKTFQEKNVYGMTALTVIVAMDPNNSWNHQVFPIDTDTIRAQLATITDGIGVDAMKTGMLPTVDIIELAAKTIKEKQLKNVVIDPVMVCKGANEVLYPEHAQALREQLAPLATVITPNLFEASQLSGMDELKTVDDMIEAAKKIHALGAQYVVITGGGKLKHEKAVDVLYDGETAEVLESEMIDTPYTHGAGCTFSAAVTAELAKGAEVKEAIYAAKEFITAAIKESFPLNQYVGPTKHSALRLNQQS,0.36,-0.44369749923271273,s^(-1),wildtype,SABIO, +train_WT_idx002675,train,kcat,esmc,5,WT,2675,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MQKQHNVVAGVDMGATHIRFCLRTAEGETLHCEKKRTAEVIAPGLVSGIGEMIDEQLRRFNARCHGLVMGFPALVSKDKRTIISTPNLPLTAADLYDLADKLENTLNCPVEFSRDVNLQLSWDVVENRLTQQLVLAAYLGTGMGFAVWMNGAPWTGAHGVAGELGHIPLGDMTQHCACGNPGCLETNCSGMALRRWYEQQPRNYPLRDLFVHAENAPFVQSLLENAARAIATSINLFDPDAVILGGGVMDMPAFPRETLVAMTQKYLRRPLPHQVVRFIAASSSDFNGAQGAAILAHQRFLPQFCAKAP,47.0,1.6720978579357175,s^(-1),wildtype,SABIO, +train_WT_idx002676,train,kcat,esmc,5,WT,2676,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",O=CC[C@@H](O)[C@H](O)[C@H](O)CO,MQKQHNVVAGVDMGATHIRFCLRTAEGETLHCEKKRTAEVIAPGLVSGIGEMIDEQLRRFNARCHGLVMGFPALVSKDKRTIISTPNLPLTAADLYDLADKLENTLNCPVEFSRDVNLQLSWDVVENRLTQQLVLAAYLGTGMGFAVWMNGAPWTGAHGVAGELGHIPLGDMTQHCACGNPGCLETNCSGMALRRWYEQQPRNYPLRDLFVHAENAPFVQSLLENAARAIATSINLFDPDAVILGGGVMDMPAFPRETLVAMTQKYLRRPLPHQVVRFIAASSSDFNGAQGAAILAHQRFLPQFCAKAP,1.5,0.17609125905568124,s^(-1),wildtype,SABIO, +train_WT_idx002677,train,kcat,esmc,5,WT,2677,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",OC[C@H]1OC(O)[C@@H](O)[C@@H](O)[C@@H]1O,MQKQHNVVAGVDMGATHIRFCLRTAEGETLHCEKKRTAEVIAPGLVSGIGEMIDEQLRRFNARCHGLVMGFPALVSKDKRTIISTPNLPLTAADLYDLADKLENTLNCPVEFSRDVNLQLSWDVVENRLTQQLVLAAYLGTGMGFAVWMNGAPWTGAHGVAGELGHIPLGDMTQHCACGNPGCLETNCSGMALRRWYEQQPRNYPLRDLFVHAENAPFVQSLLENAARAIATSINLFDPDAVILGGGVMDMPAFPRETLVAMTQKYLRRPLPHQVVRFIAASSSDFNGAQGAAILAHQRFLPQFCAKAP,0.5,-0.3010299956639812,s^(-1),wildtype,SABIO, +train_WT_idx002678,train,kcat,esmc,5,WT,2678,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",OC[C@H]1OC(O)[C@H](O)[C@@H](O)[C@@H]1O,MYYGFDIGGTKIALGVFDSGRQLQWEKRVPTPRDSYDAFLDAVCELVAEADQRFGCKGSVGIGIPGMPETEDGTLYAANVPAASGKPLRADLSARLDRDVRLDNDANCFALSEAWDDEFTQYPLVMGLILGTGVGGGLIFNGKPITGKSYITGEFGHMRLPVDALTMMGLDFPLRRCGCGQHGCIENYLSGRGFAWLYQHYYHQPLQAPEIIALYDQGDEQARAHVERYLDLLAVCLGNILTIVDPDLVVIGGGLSNFPAITTQLADRLPRHLLPVARVPRIERARHGDAGGMRGAAFLHLTD,9.2,0.9637878273455552,s^(-1),wildtype,SABIO, +train_WT_idx002679,train,kcat,esmc,5,WT,2679,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MYYGFDIGGTKIALGVFDSGRQLQWEKRVPTPRDSYDAFLDAVCELVAEADQRFGCKGSVGIGIPGMPETEDGTLYAANVPAASGKPLRADLSARLDRDVRLDNDANCFALSEAWDDEFTQYPLVMGLILGTGVGGGLIFNGKPITGKSYITGEFGHMRLPVDALTMMGLDFPLRRCGCGQHGCIENYLSGRGFAWLYQHYYHQPLQAPEIIALYDQGDEQARAHVERYLDLLAVCLGNILTIVDPDLVVIGGGLSNFPAITTQLADRLPRHLLPVARVPRIERARHGDAGGMRGAAFLHLTD,9.2,0.9637878273455552,s^(-1),wildtype,SABIO, +train_WT_idx002680,train,kcat,esmc,5,WT,2680,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MYYGLDIGGTKIELAIFDTQLALQDKWRLSTPGQDYSAFMATLAEQIEKADQQCGERGTVGIALPGVVKADGTVISSNVPCLNQRRVAHDLAQLLNRTVAIGNDCRCFALSEAVLGVGRGYSRVLGMILGTGTGGGLCIDGKLYLGANRLAGEFGHQGVSANVACRHQLPLYVCGCGLEGCAETYVSGTGLGRLYQDIAGQTADTFAWLNALRCNDPLAIKTFDTYMDILGSLMASLVLAMDPDIIVLGGGLSEVEEILAALPQATKAHLFDGVTLPQFKLADFGSASGVRGAALLGHGLDAGISYEA,7.1,0.8512583487190752,s^(-1),wildtype,SABIO, +train_WT_idx002681,train,kcat,esmc,5,WT,2681,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",CC(O)=N[C@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,MTETSISGLRGPKSMYFMEIVDVSSQESSVLSSIVESFTSAVSASNLGVYSDEVLCDIKSSLKENSPITMLPNYNVSPTGDEHGQYLVIDLGGSTLRIAVVDISKPHPNLSRSERITIVVEKSWIIGNDFKRIDGEFFKYIGSKINEILMGQNVIDVKSVINTGITWSFPLETTDYNRGKIKHVSKGYTVGEDIYDKDLKMVLEDTLRQEYGLTLDVQSILNDSLAVYSAGCFIDSKMKLAMVLGTGINMCCSLKRSSDIHPSKMLADATLFNCELSLFGQNLCKDFATKYDIIIDKRFAGLSHHFKTFMEPDPITKTLFQPHELMTSGRYLPELTRLVVVDLIEAGEIFQNVDHQQMYQEYGGFSGELICFVHENDDYDDIHDKLCKAYGWTTVGLSDIVCLKEVVSCIIKRAAFIVANAIIAFFKLLGSDELGGDVTIGYVGSVLNYFHKYRRLIVEYVNSAEEAKGIKVDLKLIENSSIIGAAIGAAYHK,107.8,2.03261876085072,s^(-1),wildtype,SABIO, +train_WT_idx002682,train,kcat,esmc,5,WT,2682,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MAALRQPQVAELLAEARRAFREEFGAEPELAVSAPGRVNLIGEHTDYNQGLVLPMALELMTVLVGSPRKDGLVSLLTTSEGADEPQRLQFPLPTAQRSLEPGTPRWANYVKGVIQYYPAAPLPGFSAVVVSSVPLGGGLSSSASLEVATYTFLQQLCPDSGTIAARAQVCQQAEHSFAGMPCGIMDQFISLMGQKGHALLIDCRSLETSLVPLSDPKLAVLITNSNVRHSLASSEYPVRRRQCEEVARALGKESLREVQLEELEAARDLVSKEGFRRARHVVGEIRRTAQAAAALRRGDYRAFGRLMVESHRSLRDDYEVSCPELDQLVEAALAVPGVYGSRMTGGGFGGCTVTLLEASAAPHAMRHIQEHYGGTATFYLSQAADGAKVLCL,8.7,0.9395192526186185,s^(-1),wildtype,SABIO, +train_WT_idx002685,train,kcat,esmc,5,WT,2685,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",CC(O)=N[C@@H]1C(O)O[C@H](CO)[C@@H](O)[C@@H]1O,MTTLAIDIGGTKLAAALIGADGQIRDRRELPTPASQTPEALRDALSALVSPLQAHAQRVAIASTGIIRDGSLLALNPHNLGGLLHFPLVKTLEQLTNLPTIAINDAQAAAWAEFQALDGDITDMVFITVSTGVGGGVVSGCKLLTGPGGLAGHIGHTLADPHGPVCGCGRTGCVEAIASGRGIAAAAQGELAGADAKTIFTRAGQGDEQAQQLIHRSARTLARLIADIKATTDCQCVVVGGSVGLAEGYLALVETYLAQEPAAFHVDLLAAHYRHDAGLLGAALLAQGEKL,69.5,1.841984804590114,s^(-1),wildtype,SABIO, +train_WT_idx002686,train,kcat,esmc,5,WT,2686,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",O=C([O-])C1=C[C@@H](O)[C@@H](O)[C@H](O)C1,MEGKAYALASGTIINAIATGKGSAFGLDLKVYAKVKLIDDGKNKIEGKVLDNPNIKPNLIVRCVKNTLDYFGLNYSAYVETKTEIPIKSGLSSSSATSNAVVLATFDALGEKIDDELILNLGIKSSFDEKLTVTGAYDDATASYYGGITITDNIERKILKRDKMRDDLNVLILIPNLEKNVDVNRMKLIKDYVEIAFNEAINGNYFKALFLNGILYASALNFPTNIAIDALDAGAITAGLSGTGPSYIAMVEDENVEKVKEKLNRYGKVILTKPNNDGASIY,57.0,1.7558748556724915,s^(-1),wildtype,SABIO, +train_WT_idx002687,train,kcat,esmc,5,WT,2687,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MTEPIFMVGARGCGKTTVGRELARALGYEFVDTDIFMQHTSGMTVADVVAAEGWPGFRRRESEALQAVATPNRVVATGGGMVLLEQNRQFMRAHGTVVYLFAPAEELALRLQASPQAHQRPTLTGRPIAEEMEAVLREREALYQDVAHYVVDATQPPAAIVCELMQTMRLPAA,35.0,1.5440680443502757,s^(-1),wildtype,SABIO, +train_WT_idx002688,train,kcat,esmc,5,WT,2688,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MATPPKRSCPSFSASSEGTRIKKISIEGNIAAGKSTFVNILKQLCEDWEVVPEPVARWCNVQSTQDEFEELTMSQKNGGNVLQMMYEKPERWSFTFQTYACLSRIRAQLASLNGKLKDAEKPVLFFERSVYSDRYIFASNLYESECMNETEWTIYQDWHDWMNNQFGQSLELDGIIYLQATPETCLHRIYLRGRNEEQGIPLEYLEKLHYKHESWLLHRTLKTNFDYLQEVPILTLDVNEDFKDKYESLVEKVKEFLSTL,0.5700000000000001,-0.24412514432750856,s^(-1),wildtype,SABIO, +train_WT_idx002689,train,kcat,esmc,5,WT,2689,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",N=c1ccn([C@@H]2O[C@H](CO)[C@@H](O)[C@@H]2O)c(O)n1,MATPPKRSCPSFSASSEGTRIKKISIEGNIAAGKSTFVNILKQLCEDWEVVPEPVARWCNVQSTQDEFEELTMSQKNGGNVLQMMYEKPERWSFTFQTYACLSRIRAQLASLNGKLKDAEKPVLFFERSVYSDRYIFASNLYESECMNETEWTIYQDWHDWMNNQFGQSLELDGIIYLQATPETCLHRIYLRGRNEEQGIPLEYLEKLHYKHESWLLHRTLKTNFDYLQEVPILTLDVNEDFKDKYESLVEKVKEFLSTL,0.26,-0.585026652029182,s^(-1),wildtype,SABIO, +train_WT_idx002691,train,kcat,esmc,5,WT,2691,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)C2(F)F)c(O)n1,MNNYGIPQNAIITIAGTVGVGKSTLTQALADKLNFKTSFENVEHNPYLDKFYSDFERWSFHLQIYFLAERFKEQKRMFEYGGGFVQDRSIYEDVDIFAKMHEEEGTMSKEDFKTYSDLFNAMVMTPYFPKPDVMIYLECNYDEVIDRIIERGREMEINTDPEYWKKLFKRYDDWINSFNACPVVRININEYDIHKDPESLNPMINKIARIIQTYRQVDTR,0.19,-0.721246399047171,s^(-1),wildtype,SABIO, +train_WT_idx002692,train,kcat,esmc,5,WT,2692,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](CO)O1,MKIAIFGTVGAGKSTISAEISKKLGYEIFKEPVEENPYFEQYYKDLKKTVFKMQIYMLTARSKQLKQAKNLENIIFDRTLLEDPIFMKVNYDLNNVDQTDYNTYIDFYNNVVLENLKIPENKLSFDIVIYLRVSTKTAISRIKKRGRSEELLIGEEYWETLNKNYEEFYKQNVYDFPFFVVDAELDVKTQIELIMNKLNSIKNPN,1.48,0.17026171539495738,s^(-1),wildtype,SABIO, +train_WT_idx002693,train,kcat,esmc,5,WT,2693,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",O=P([O-])([O-])OP(=O)([O-])[O-],MVKKVALLTAGGFAPCLSSAIAELIKRYTEVSPETTLIGYRYGYEGLLKGDSLEFSPAVRAHYDRLFSFGGSPIGNSRVKLTNVKDLVARGLVASGDDPLKVAADQLIADGVDVLHTIGGDDTNTTAADLAAYLAQHDYPLTVVGLPKTIDNDIVPIRQSLGAWTAADEGARFAANVIAEHNAAPRELIIHEIMGRNCGYLAAETSRRYVAWLDAQQWLPEAGLDRRGWDIHALYVPEATIDLDAEAERLRTVMDEVGSVNIFISEGAGVPDIVAQMQATGQEVPTDAFGHVQLDKINPGAWFAKQFAERIGAGKTMVQKSGYFSRSAKSNAQDLELIAATATMAVDAALAGTPGVVGQDEEAGDKLSVIDFKRIAGHKPFDITLDWYTQLLARIGQPAPIAAA,284.0,2.4533183400470375,s^(-1),wildtype,SABIO, +train_WT_idx002694,train,kcat,esmc,5,WT,2694,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",O=P([O-])([O-])[O-],MSLSALHKYRLQYKPVLPKHIADIDNITIEEGAKTQSAVNQKELSELFKHTYGLPICNIVAGKNADIHRVIRCGFILSGGPAAGGHNVVAGLFDGLMKGNKENKLYGFRCGAGGILSNDYIEITAELVDKHRNTGGFDLVGSGRTKIETEEQFATAFKHITALKLNAMVVVGGDDSNTNAALLAEYFAAHGSDCVFVGVPKTIDGDLKNQYIETSFGFDTACKTYSELIGNIQRDAISSRKYWHFIKVMGRSASHIALEAALETQPTYCIISEEVEDKKMTVSQIASEIADIVIERHKKGLNFGVVLIPEGLVEFIPEVKALIKELNNLLAHKKEEYSKITEFSAQKAFVCENISESCAATFKNLPDNIAKQLLLDRDPHGNVNVSAIETESFVSGIVKAEIVKRGIKVPFTPVHHFFGYEGRCAFPSNFDSTYCYALGYTAFILLALKKTGQICCISGLQKPAEEWICGGVPLTIMMNMEQRNGEMKPVIKKALVEIEGKPFKFYQSKRAQWASAEDFVFPGAIQYFGPSEVCDQPTKTLLLEQN,823.0,2.91539983521227,s^(-1),wildtype,SABIO, +train_WT_idx002695,train,kcat,esmc,5,WT,2695,1.10.3.2,Bacillus subtilis,syringaldazine,O=P([O-])([O-])[O-],MSVKRRDHILIPKNPDAPLPSLKIEEVGECTIDNIYASPEPFVNGMTMKLSAVKNHGIERDSGEVELAGPMEKIFYNPETTKVAIVTCGGLCPGLNNVIRGLVLNLYNRYHVNNIFGLRWGYEGLVPELSEVQRLTPEIVSDIHQKGGSILGTSRGAQSPEVMAQFLIDNNFNILFTLGGDGTLRGANAINKELRRRKVPITVVGIPKTIDNDICYTDSTFGFQTAVGLSQEAINAVHSEAKSAKNGIGIVRLMGRDAGFIALYASLANGDANLVLIPEIDIPITQICEFVGKRIMSKGHVVIVVAEGALQNQKPKDLDLGTDKSGNILHWDSINYLRDSITKYLKSIGIEEHTIKFVDPSYMIRSAPCSAADAHFCMCLANAAVHVAMAGKTGLVICHHHNNFVSVPIDRTSYYIKRVNTDGPLYTMMTAIEKPK,823.0,2.91539983521227,s^(-1),wildtype,SABIO, +train_WT_idx002696,train,kcat,esmc,5,WT,2696,1.10.3.2,Bacillus subtilis,syringaldazine,O=P([O-])([O-])OP(=O)([O-])[O-],MSVKRRDHILIPKNPDAPLPSLKIEEVGECTIDNIYASPEPFVNGMTMKLSAVKNHGIERDSGEVELAGPMEKIFYNPETTKVAIVTCGGLCPGLNNVIRGLVLNLYNRYHVNNIFGLRWGYEGLVPELSEVQRLTPEIVSDIHQKGGSILGTSRGAQSPEVMAQFLIDNNFNILFTLGGDGTLRGANAINKELRRRKVPITVVGIPKTIDNDICYTDSTFGFQTAVGLSQEAINAVHSEAKSAKNGIGIVRLMGRDAGFIALYASLANGDANLVLIPEIDIPITQICEFVGKRIMSKGHVVIVVAEGALQNQKPKDLDLGTDKSGNILHWDSINYLRDSITKYLKSIGIEEHTIKFVDPSYMIRSAPCSAADAHFCMCLANAAVHVAMAGKTGLVICHHHNNFVSVPIDRTSYYIKRVNTDGPLYTMMTAIEKPK,626.0,2.7965743332104296,s^(-1),wildtype,SABIO, +train_WT_idx002698,train,kcat,esmc,5,WT,2698,1.10.3.2,Bacillus subtilis,syringaldazine,O=P([O-])([O-])OP(=O)([O-])[O-],MNTSLFKQERQKYIPKLPNILKKDFNNISLVYGENTEAIQDRQALKEFFKNTYGLPIISFTEGESSLSFSKALNIGIILSGGPAPGGHNVISGVFDAIKKFNPNSKLFGFKGGPLGLLENDKIELTESLINSYRNTGGFDIVSSGRTKIETEEHYNKALFVAKENNLNAIIIIGGDDSNTNAAILAEYFKKNGENIQVIGVPKTIDADLRNDHIEISFGFDSATKIYSELIGNLCRDAMSTKKYWHFVKLMGRSASHVALECALKTHPNICIVSEEVLAKKKTLSEIIDEMVSVILKRSLNGDNFGVVIVPEGLIEFIPEVKSLMLELCDIFDKNEGEFKGLNIEKMKEIFVAKLSDYMKGVYLSLPLFIQFELIKSILERDPHGNFNVSRVPTEKLFIEMIQSRLNDMKKRGEYKGSFTPVDHFFGYEGRSAFPSNFDSDYCYSLGYNAVVLILNGLTGYMSCIKNLNLKPTDWIAGGVPLTMLMNMEERYGEKKPVIKKALVDLEGRPFKEFVKNRDKWALNNLYLYPGPVQYFGSSEIVDEITETLKLELLK,80.0,1.9030899869919435,s^(-1),wildtype,SABIO, +train_WT_idx002700,train,kcat,esmc,5,WT,2700,1.10.3.2,Bacillus subtilis,syringaldazine,CCCCCCCCCCCCCCC[C@@H](O)[C@@H](N)CO,MDPAGGPRGVLPRPCRVLVLLNPRGGKGKALQLFRSHVQPLLAEAEISFTLMLTERRNHARELVRSEELGRWDALVVMSGDGLMHEVVNGLMERPDWETAIQKPLCSLPAGSGNALAASLNHYAGYEQVTNEDLLTNCTLLLCRRLLSPMNLLSLHTASGLRLFSVLSLAWGFIADVDLESEKYRRLGEMRFTLGTFLRLAALRTYRGRLAYLPVGRVGSKTPASPVVVQQGPVDAHLVPLEEPVPSHWTVVPDEDFVLVLALLHSHLGSEMFAAPMGRCAAGVMHLFYVRAGVSRAMLLRLFLAMEKGRHMEYECPYLVYVPVVAFRLEPKDGKGVFAVDGELMVSEAVQGQVHPNYFWMVSGCVEPPPSWKPQQMPPPEEPL,76.0,1.8808135922807914,s^(-1),wildtype,SABIO, +train_WT_idx002702,train,kcat,esmc,5,WT,2702,1.10.3.2,Bacillus subtilis,syringaldazine,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MAKMRISPELKKLIEKYRCVKDTEGMSPAKVYKLVGENENLYLKMTDSRYKGTTYDVEREKDMMLWLEGKLPVPKVLHFERHDGWSNLLMSEADGVLCSEEYEDEQSPEKIIELYAECIRLFHSIDISDCPYTNSLDSRLAELDYLLNNDLADVDCENWEEDTPFKDPRELYDFLKTEKPEEELVFSHGDLGDSNIFVKDGKVSGFIDLGRSGRADKWYDIAFCVRSIREDIGEEQYVELFFDLLGIKPDWEKIKYYILLDELF,2.08,0.31806333496276157,s^(-1),wildtype,SABIO, +train_WT_idx002703,train,kcat,esmc,5,WT,2703,1.10.3.2,Bacillus subtilis,syringaldazine,NC[C@@H]1O[C@H](O[C@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@H](N)C[C@H](N)[C@H]3O[C@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)O[C@@H]2CO)[C@H](N)[C@@H](O)[C@@H]1O,MAKMRISPELKKLIEKYRCVKDTEGMSPAKVYKLVGENENLYLKMTDSRYKGTTYDVEREKDMMLWLEGKLPVPKVLHFERHDGWSNLLMSEADGVLCSEEYEDEQSPEKIIELYAECIRLFHSIDISDCPYTNSLDSRLAELDYLLNNDLADVDCENWEEDTPFKDPRELYDFLKTEKPEEELVFSHGDLGDSNIFVKDGKVSGFIDLGRSGRADKWYDIAFCVRSIREDIGEEQYVELFFDLLGIKPDWEKIKYYILLDELF,3.62,0.5587085705331657,s^(-1),wildtype,SABIO, +train_WT_idx002704,train,kcat,esmc,5,WT,2704,1.10.3.2,Bacillus subtilis,syringaldazine,NC[C@H]1O[C@H](O[C@H]2[C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)[C@@H](O)[C@H](N)C[C@@H]2N)[C@H](N)[C@@H](O)[C@@H]1O.O=S(=O)(O)O,MAKMRISPELKKLIEKYRCVKDTEGMSPAKVYKLVGENENLYLKMTDSRYKGTTYDVEREKDMMLWLEGKLPVPKVLHFERHDGWSNLLMSEADGVLCSEEYEDEQSPEKIIELYAECIRLFHSIDISDCPYTNSLDSRLAELDYLLNNDLADVDCENWEEDTPFKDPRELYDFLKTEKPEEELVFSHGDLGDSNIFVKDGKVSGFIDLGRSGRADKWYDIAFCVRSIREDIGEEQYVELFFDLLGIKPDWEKIKYYILLDELF,1.89,0.2764618041732441,s^(-1),wildtype,SABIO, +train_WT_idx002705,train,kcat,esmc,5,WT,2705,1.10.3.2,Bacillus subtilis,syringaldazine,NCC[C@H](O)C(O)=N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2N)[C@H](O[C@@H]2O[C@H](CO)C(O)[C@H]2O)[C@H]1O,MAKMRISPELKKLIEKYRCVKDTEGMSPAKVYKLVGENENLYLKMTDSRYKGTTYDVEREKDMMLWLEGKLPVPKVLHFERHDGWSNLLMSEADGVLCSEEYEDEQSPEKIIELYAECIRLFHSIDISDCPYTNSLDSRLAELDYLLNNDLADVDCENWEEDTPFKDPRELYDFLKTEKPEEELVFSHGDLGDSNIFVKDGKVSGFIDLGRSGRADKWYDIAFCVRSIREDIGEEQYVELFFDLLGIKPDWEKIKYYILLDELF,2.02,0.3053513694466238,s^(-1),wildtype,SABIO, +train_WT_idx002706,train,kcat,esmc,5,WT,2706,1.10.3.2,Bacillus subtilis,syringaldazine,NCC[C@H](O)C(O)=N[C@@H]1C[C@H](N)[C@@H](O[C@H]2O[C@H](CN)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O[C@H]1O[C@H](CO)[C@@H](O)[C@H](N)[C@H]1O,MAKMRISPELKKLIEKYRCVKDTEGMSPAKVYKLVGENENLYLKMTDSRYKGTTYDVEREKDMMLWLEGKLPVPKVLHFERHDGWSNLLMSEADGVLCSEEYEDEQSPEKIIELYAECIRLFHSIDISDCPYTNSLDSRLAELDYLLNNDLADVDCENWEEDTPFKDPRELYDFLKTEKPEEELVFSHGDLGDSNIFVKDGKVSGFIDLGRSGRADKWYDIAFCVRSIREDIGEEQYVELFFDLLGIKPDWEKIKYYILLDELF,2.46,0.39093510710337914,s^(-1),wildtype,SABIO, +train_WT_idx002709,train,kcat,esmc,5,WT,2709,1.10.3.2,Bacillus subtilis,syringaldazine,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSDVTIVKEGWVQKRGEYIKNWRPRYFLLKTDGSFIGYKEKPQDVDLPYPLNNFSVAKCQLMKTERPKPNTFIIRCLQWTTVIERTFHVDTPEEREEWTEAIQAVADRLQRQEEERMNCSPTSQIDNIGEEEMDASTTHHKRKTMNDFDYLKLLGKGTFGKVILVREKASGKYYAMKILKKEVIIAKDEVAHTLTESRVLKNTRHPFLTSLKYSFQTKDRLCFVMEYVNGGELFFHLSRERVFSEDRTRFYGAEIVSALDYLHSGKIVYRDLKLENLMLDKDGHIKITDFGLCKEGITDAATMKTFCGTPEYLAPEVLEDNDYGRAVDWWGLGVVMYEMMCGRLPFYNQDHEKLFELILMEDIKFPRTLSSDAKSLLSGLLIKDPNKRLGGGPDDAKEIMRHSFFSGVNWQDVYDKKLVPPFKPQVTSETDTRYFDEEFTAQTITITPPEKYDEDGMDCMDNERRPHFPQFSYSASGRE,1.983333,0.2973956380182118,s^(-1),wildtype,SABIO, +train_WT_idx002710,train,kcat,esmc,5,WT,2710,1.10.3.2,Bacillus subtilis,syringaldazine,Cc1[nH]c(=N)[nH]c(=N)c1OCCCOc1cc(Cl)c(Cl)cc1Cl,MERPPGLRPGAGGPWEMRERLGTGGFGNVCLYQHRELDLKIAIKSCRLELSTKNRERWCHEIQIMKKLNHANVVKACDVPEELNILIHDVPLLAMEYCSGGDLRKLLNKPENCCGLKESQILSLLSDIGSGIRYLHENKIIHRDLKPENIVLQDVGGKIIHKIIDLGYAKDVDQGSLCTSFVGTLQYLAPELFENKPYTATVDYWSFGTMVFECIAGYRPFLHHLQPFTWHEKIKKKDPKCIFACEEMSGEVRFSSHLPQPNSLCSLVVEPMENWLQLMLNWDPQQRGGPVDLTLKQPRCFVLMDHILNLKIVHILNMTSAKIISFLLPPDESLHSLQSRIERETGINTGSQELLSETGISLDPRKPASQCVLDGVRGCDSYMVYLFDKSKTVYEGPFASRSLSDCVNYIVQDSKIQLPIIQLRKVWAEAVHYVSGLKEDYSRLFQGQRAAMLSLLRYNANLTKMKNTLISASQQLKAKLEFFHKSIQLDLERYSEQMTYGISSEKMLKAWKEMEEKAIHYAEVGVIGYLEDQIMSLHAEIMELQKSPYGRRQGDLMESLEQRAIDLYKQLKHRPSDHSYSDSTEMVKIIVHTVQSQDRVLKELFGHLSKLLGCKQKIIDLLPKVEVALSNIKEADNTVMFMQGKRQKEIWHLLKIACTQSSARSLVGSSLEGAVTPQTSAWLPPTSAEHDHSLSCVVTPQDGETSAQMIEENLNCLGHLSTIIHEANEEQGNSMMNLDWSWLTE,0.01222222,-1.91284990324374,s^(-1),wildtype,SABIO, +train_WT_idx002712,train,kcat,esmc,5,WT,2712,1.10.3.2,Bacillus subtilis,syringaldazine,Cc1[nH]c(=N)[nH]c(=N)c1OCCCOc1cc(Cl)c(Cl)cc1Cl,MSWSPSLTTQTCGAWEMKERLGTGGFGNVIRWHNQETGEQIAIKQCRQELSPRNRERWCLEIQIMRRLTHPNVVAARDVPEGMQNLAPNDLPLLAMEYCQGGDLRKYLNQFENCCGLREGAILTLLSDIASALRYLHENRIIHRDLKPENIVLQQGEQRLIHKIIDLGYAKELDQGSLCTSFVGTLQYLAPELLEQQKYTVTVDYWSFGTLAFECITGFRPFLPNWQPVQWHSKVRQKSEVDIVVSEDLNGTVKFSSSLPYPNNLNSVLAERLEKWLQLMLMWHPRQRGTDPTYGPNGCFKALDDILNLKLVHILNMVTGTIHTYPVTEDESLQSLKARIQQDTGIPEEDQELLQEAGLALIPDKPATQCISDGKLNEGHTLDMDLVFLFDNSKITYETQISPRPQPESVSCILQEPKRNLAFFQLRKVWGQVWHSIQTLKEDCNRLQQGQRAAMMNLLRNNSCLSKMKNSMASMSQQLKAKLDFFKTSIQIDLEKYSEQTEFGITSDKLLLAWREMEQAVELCGRENEVKLLVERMMALQTDIVDLQRSPMGRKQGGTLDDLEEQARELYRRLREKPRDQRTEGDSQEMVRLLLQAIQSFEKKVRVIYTQLSKTVVCKQKALELLPKVEEVVSLMNEDEKTVVRLQEKRQKELWNLLKIACSKVRGPVSGSPDSMNASRLSQPGQLMSQPSTASNSLPEPAKKSEELVAEAHNLCTLLENAIQDTVREQDQSFTALDWSWLQTEEEEHSCLEQAS,0.008361112,-2.0777359590026045,s^(-1),wildtype,SABIO, +train_WT_idx002713,train,kcat,esmc,5,WT,2713,1.10.3.2,Bacillus subtilis,syringaldazine,CC1=C(/C=C/C(C)=C/C=C\C(C)=C\C=O)C(C)(C)CCC1,MVDMGALDNLIANTAYLQARKPSDCDSKELQRRRRSLALPGLQGCAELRQKLSLNFHSLCEQQPIGRRLFRDFLATVPTFRKAATFLEDVQNWELAEEGPTKDSALQGLVATCASAPAPGNPQPFLSQAVATKCQAATTEEERVAAVTLAKAEAMAFLQEQPFKDFVTSAFYDKFLQWKLFEMQPVSDKYFTEFRVLGKGGFGEVCAVQVKNTGKMYACKKLDKKRLKKKGGEKMALLEKEILEKVSSPFIVSLAYAFESKTHLCLVMSLMNGGDLKFHIYNVGTRGLDMSRVIFYSAQIACGMLHLHELGIVYRDMKPENVLLDDLGNCRLSDLGLAVEMKGGKPITQRAGTNGYMAPEILMEKVSYSYPVDWFAMGCSIYEMVAGRTPFKDYKEKVSKEDLKQRTLQDEVKFQHDNFTEEAKDICRLFLAKKPEQRLGSREKSDDPRKHHFFKTINFPRLEAGLIEPPFVPDPSVVYAKDIAEIDDFSEVRGVEFDDKDKQFFKNFATGAVPIAWQEEIIETGLFEELNDPNRPTGCEEGNSSKSGVCLLL,1.0,0.0,s^(-1),wildtype,SABIO, +train_WT_idx002714,train,kcat,esmc,5,WT,2714,1.10.3.2,Bacillus subtilis,syringaldazine,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MDFGSLETVVANSAFIAARGSFDGSSSQPSRDKKYLAKLKLPPLSKCESLRDSLSLEFESVCLEQPIGKKLFQQFLQSAEKHLPALELWKDIEDYDTADNDLQPQKAQTILAQYLDPQAKLFCSFLDEGIVAKFKEGPVEIQDGLFQPLLQATLAHLGQAPFQEYLGSLYFLRFLQWKWLEAQPMGEDWFLDFRVLGKGGFGEVSACQMKATGKLYACKKLNKKRLKKRKGYQGAMVEKKILMKVHSRFIVSLAYAFETKADLCLVMTIMNGGDIRYHIYNVNEENPGFPEPRALFYTAQIICGLEHLHQRRIVYRDLKPENVLLDNDGNVRISDLGLAVELLDGQSKTKGYAGTPGFMAPELLQGEEYDFSVDYFALGVTLYEMIAARGPFRARGEKVENKELKHRIISEPVKYPDKFSQASKDFCEALLEKDPEKRLGFRDETCDKLRAHPLFKDLNWRQLEAGMLMPPFIPDSKTVYAKDIQDVGAFSTVKGVAFDKTDTEFFQEFATGNCPIPWQEEMIETGIFGELNVWRSDGQMPDDMKGISGGSSSSSKSGMCLVS,1.2,0.07918124604762482,s^(-1),wildtype,SABIO, +train_WT_idx002715,train,kcat,esmc,5,WT,2715,1.10.3.2,Bacillus subtilis,syringaldazine,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MDIGGLTTVVANSAYISARGSFDGTANPASNRDKKYHSKLKLPHITVCEDLRETLDLQFRSICVEQPIGKRLFQEYLETANEYKGPCRLWRDVEEYDTAEDKDRTQKAAKILQRYMEPSAKHFCPFLPENGITKVKERHQEAADDLFVEILACVFDFLKEVPFTFYLETMYFKRFLQWKWLEMQPVAEDWFLDFRVLGKGGFGEVSACQMRATGKLYACKKLNKKRLKKRKGYEGAMVEKRILARVHSRFIVSLAYAFQTKTELCLVMTIMNGGDLRYHIYNVDENNPGFSEPRACYYAAQIIQGLEHLHQKKIIYRDLKPENVLLDNEGNVRISDLGLAVELADGQEKTKGYAGTPGFMAPELLKGEEYDYSVDYFTLGVTLYEFIAAKGPFRTRGEKVENKEVKKRILNDPVTYSEKFSENAKSICEGLLAKEVDKRLGFKNGTCDEIRTHPFFSQLNWRKLDAGILPPPFVPDSKTVYAKDLDDVGAFSTVKGVCLEDDDKCFFDEFASGNISIPWQEEMIETGIYGELNVWGPGGAVPNDLRRESILEQPPKSSTCSVS,0.025,-1.6020599913279623,s^(-1),wildtype,SABIO, +train_WT_idx002716,train,kcat,esmc,5,WT,2716,1.10.3.2,Bacillus subtilis,syringaldazine,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSQERPTFYRQELNKTIWEVPERYQNLSPVGSGAYGSVCAAFDTKTGHRVAVKKLSRPFQSIIHAKRTYRELRLLKHMKHENVIGLLDVFTPARSLEEFNDVYLVTHLMGADLNNIVKCQKLTDDHVQFLIYQILRGLKYIHSADIIHRDLKPSNLAVNEDCELKILDFGLARHTDDEMTGYVATRWYRAPEIMLNWMHYNQTVDIWSVGCIMAELLTGRTLFPGTDHIDQLKLILRLVGTPGAELLKKISSESARNYIQSLAQMPKMNFANVFIGANPLAVDLLEKMLVLDSDKRITAAQALAHAYFAQYHDPDDEPVADPYDQSFESRDLLIDEWKSLTYDEVISFVPPPLDQEEMES,0.099,-1.00436480540245,s^(-1),wildtype,SABIO, +train_WT_idx002717,train,kcat,esmc,5,WT,2717,1.10.3.2,Bacillus subtilis,syringaldazine,CC(C)C(=O)C(=O)O,MILASVLRSGPGGGLPLRPLLGPALALRARSTSATDTHHVEMARERSKTVTSFYNQSAIDAAAEKPSVRLTPTMMLYAGRSQDGSHLLKSARYLQQELPVRIAHRIKGFRCLPFIIGCNPTILHVHELYIRAFQKLTDFPPIKDQADEAQYCQLVRQLLDDHKDVVTLLAEGLRESRKHIEDEKLVRYFLDKTLTSRLGIRMLATHHLALHEDKPDFVGIICTRLSPKKIIEKWVDFARRLCEHKYGNAPRVRINGHVAARFPFIPMPLDYILPELLKNAMRATMESHLDTPYNVPDVVITIANNDVDLIIRISDRGGGIAHKDLDRVMDYHFTTAEASTQDPRISPLFGHLDMHSGAQSGPMHGFGFGLPTSRAYAEYLGGSLQLQSLQGIGTDVYLRLRHIDGREESFRI,8.65,0.9370161074648142,s^(-1),wildtype,SABIO, +train_WT_idx002718,train,kcat,esmc,5,WT,2718,1.10.3.2,Bacillus subtilis,syringaldazine,Cc1ncc(C[n+]2csc(CCOP(=O)(O)OP(=O)(O)O)c2C)c(=N)[nH]1,MILASVLRSGPGGGLPLRPLLGPALALRARSTSATDTHHVEMARERSKTVTSFYNQSAIDAAAEKPSVRLTPTMMLYAGRSQDGSHLLKSARYLQQELPVRIAHRIKGFRCLPFIIGCNPTILHVHELYIRAFQKLTDFPPIKDQADEAQYCQLVRQLLDDHKDVVTLLAEGLRESRKHIEDEKLVRYFLDKTLTSRLGIRMLATHHLALHEDKPDFVGIICTRLSPKKIIEKWVDFARRLCEHKYGNAPRVRINGHVAARFPFIPMPLDYILPELLKNAMRATMESHLDTPYNVPDVVITIANNDVDLIIRISDRGGGIAHKDLDRVMDYHFTTAEASTQDPRISPLFGHLDMHSGAQSGPMHGFGFGLPTSRAYAEYLGGSLQLQSLQGIGTDVYLRLRHIDGREESFRI,6.38,0.8048206787211624,s^(-1),wildtype,SABIO, +train_WT_idx002719,train,kcat,esmc,5,WT,2719,1.10.3.2,Bacillus subtilis,syringaldazine,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MTGVPETVFEELKRYVGWGDGDERALRSLHGAAAPHFPRLAEEFYDRILGHEGARTALVGGESQVGHLKVTMIAWLDELLGGPWDEAYWDRRYRIGRVHVRIGLPQHYMFGAMNVHRTGLARLAYERFHGDPPELERVRNALGKVLDLELAVMLHTYREDLLAQQARVERLSTFGQLVGSIGHDLRNPLGVIETSLYILRTRTGEDERARKHLDRIGEQLGVANGIITNLLDMIRDRPLAREPVELAAVVGGAAESVRRPTGVSLALEGLDALPPVEGDPGQLRQVFVNLLENAVFAASPEGVVAVRASRADGLVALDVEDSGPGVDPATRRRLFEPLITTKDKGIGLGLALVKRIAERHGGTVEYSDRPGGGARFTVRLPA,0.0113333335,-1.9456423312907238,s^(-1),wildtype,SABIO, +train_WT_idx002720,train,kcat,esmc,5,WT,2720,1.10.3.2,Bacillus subtilis,syringaldazine,[Mg+2],MTGVPETVFEELKRYVGWGDGDERALRSLHGAAAPHFPRLAEEFYDRILGHEGARTALVGGESQVGHLKVTMIAWLDELLGGPWDEAYWDRRYRIGRVHVRIGLPQHYMFGAMNVHRTGLARLAYERFHGDPPELERVRNALGKVLDLELAVMLHTYREDLLAQQARVERLSTFGQLVGSIGHDLRNPLGVIETSLYILRTRTGEDERARKHLDRIGEQLGVANGIITNLLDMIRDRPLAREPVELAAVVGGAAESVRRPTGVSLALEGLDALPPVEGDPGQLRQVFVNLLENAVFAASPEGVVAVRASRADGLVALDVEDSGPGVDPATRRRLFEPLITTKDKGIGLGLALVKRIAERHGGTVEYSDRPGGGARFTVRLPA,0.0175,-1.7569619513137056,s^(-1),wildtype,SABIO, +train_WT_idx002722,train,kcat,esmc,5,WT,2722,1.10.3.2,Bacillus subtilis,syringaldazine,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKKLLRLFFPLSLRVRFLLATAAVVLVLSLAYGMVALIGYSVSFDKTTFRLLRGESNLFYTLAKWENNKLHVELPENIDKQSPTMTLIYDENGQLLWAQRDVPWLMKMIQPDWLKSNGFHEIEADVNDTSLLLSGDHSIQQQLQEVREDDDDAEMTHSVAVNVYPATSRMPKLTIVVVDTIPVELKSSYMVWSWFIYVLSANLLLVIPLLWVAAWWSLRPIEALAKEVRELEEHNRELLNPATTRELTSLVRNLNRLLKSERERYDKYRTTLTDLTHSLKTPLAVLQSTLRSLRSEKMSVSDAEPVMLEQISRISQQIGYYLHRASMRGGTLLSRELHPVAPLLDNLTSALNKVYQRKGVNISLDISPEISFVGEQNDFVEVMGNVLDNACKYCLEFVEISARQTDEHLYIVVEDDGPGIPLSKREVIFDRGQRVDTLRPGQGVGLAVAREITEQYEGKIVAGESMLGGARMEVIFGRQHSAPKDE,4.333333e-05,-4.363177935820095,s^(-1),wildtype,SABIO, +train_WT_idx002724,train,kcat,esmc,5,WT,2724,1.10.3.2,Bacillus subtilis,syringaldazine,CC(=O)[O-],MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,931.0,2.9689496809813427,s^(-1),wildtype,SABIO, +train_WT_idx002725,train,kcat,esmc,5,WT,2725,1.10.3.2,Bacillus subtilis,syringaldazine,[Mg+2],MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,1554.0,3.1914510144648953,s^(-1),wildtype,SABIO, +train_WT_idx002726,train,kcat,esmc,5,WT,2726,1.10.3.2,Bacillus subtilis,syringaldazine,CC(=O)OP(=O)(O)O,MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,1405.0,3.1476763242410986,s^(-1),wildtype,SABIO, +train_WT_idx002727,train,kcat,esmc,5,WT,2727,1.10.3.2,Bacillus subtilis,syringaldazine,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKVLVINAGSSSLKYQLIDMTNESALAVGLCERIGIDNSIITQKKFDGKKLEKLTDLPTHKDALEEVVKALTDDEFGVIKDMGEINAVGHRVVHGGEKFTTSALYDEGVEKAIKDCFELAPLHNPPNMMGISACAEIMPGTPMVIVFDTAFHQTMPPYAYMYALPYDLYEKHGVRKYGFHGTSHKYVAERAALMLGKPAEETKIITCHLGNGSSITAVEGGKSVETSMGFTPLEGLAMGTRCGSIDPAIVPFLMEKEGLTTREIDTLMNKKSGVLGVSGLSNDFRDLDEAASKGNRKAELALEIFAYKVKKFIGEYSAVLNGADAVVFTAGIGENSASIRKRILTGLDGIGIKIDDEKNKIRGQEIDISTPDAKVRVFVIPTNEELAIARETKEIVETEVKLRSSIPV,1587.5,3.2007137339640135,s^(-1),wildtype,SABIO, +train_WT_idx002728,train,kcat,esmc,5,WT,2728,1.10.3.2,Bacillus subtilis,syringaldazine,[Mg+2],MADILKSVKRIVVKVGSSILVDNQEIAAHRIEALCQFIADLQTKYEVILVTSGAVAAGYTKKEMDKSYVPNKQALASMGQPLLMHMYYTELQKHGILCAQMLLAAYDLDSRKRTINAHNTIEVLISHKVIPIINENDATALEELVFGDNDRLSALVAHHFKANLLVILSDIDGYYTENPRTSTNATIRSVVHELSPDDLVAEATPNNRFATGGIVTKLQAAQFLLERGGKMYLSSGFHLEKARQFLLGGSHEIGTLFYSRVSS,12.8,1.1072099696478683,s^(-1),wildtype,SABIO, +train_WT_idx002729,train,kcat,esmc,5,WT,2729,1.10.3.2,Bacillus subtilis,syringaldazine,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MADILKSVKRIVVKVGSSILVDNQEIAAHRIEALCQFIADLQTKYEVILVTSGAVAAGYTKKEMDKSYVPNKQALASMGQPLLMHMYYTELQKHGILCAQMLLAAYDLDSRKRTINAHNTIEVLISHKVIPIINENDATALEELVFGDNDRLSALVAHHFKANLLVILSDIDGYYTENPRTSTNATIRSVVHELSPDDLVAEATPNNRFATGGIVTKLQAAQFLLERGGKMYLSSGFHLEKARQFLLGGSHEIGTLFYSRVSS,11.65,1.0663259253620379,s^(-1),wildtype,SABIO, +train_WT_idx002730,train,kcat,esmc,5,WT,2730,1.10.3.2,Bacillus subtilis,syringaldazine,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MNEFPVVLVINCGSSSIKFSVLDVATCDVLMAGIADGMNTENAFLSINGDKPINLAHSNYEDALKAIAFELEKRDLTDSVALIGHRIAHGGELFTQSVIITDEIIDNIRRVSPLAPLHNYANLSGIDAARHLFPAVRQVAVFDTSFHQTLAPEAYLYGLPWEYFSSLGVRRYGFHGTSHRYVSRRAYELLDLDEKDSGLIVAHLGNGASICAVRNGQSVDTSMGMTPLEGLMMGTRSGDVDFGAMAWIAKETGQTLSDLERVVNKESGLLGISGLSSDLRVLEKAWHEGHERARLAIKTFVHRIARHIAGHAASLHRLDGIIFTGGIGENSVLIRQLVIEHLGVLGLTLDVEMNKQPNSHGERIISANPSQVICAVIPTNEEKMIALDAIHLGNVKAPVEFA,110.0,2.041392685158225,s^(-1),wildtype,SABIO, +train_WT_idx002731,train,kcat,esmc,5,WT,2731,1.10.3.2,Bacillus subtilis,"2,6-dimethoxyphenol",CC(=O)[O-],MNEFPVVLVINCGSSSIKFSVLDVATCDVLMAGIADGMNTENAFLSINGDKPINLAHSNYEDALKAIAFELEKRDLTDSVALIGHRIAHGGELFTQSVIITDEIIDNIRRVSPLAPLHNYANLSGIDAARHLFPAVRQVAVFDTSFHQTLAPEAYLYGLPWEYFSSLGVRRYGFHGTSHRYVSRRAYELLDLDEKDSGLIVAHLGNGASICAVRNGQSVDTSMGMTPLEGLMMGTRSGDVDFGAMAWIAKETGQTLSDLERVVNKESGLLGISGLSSDLRVLEKAWHEGHERARLAIKTFVHRIARHIAGHAASLHRLDGIIFTGGIGENSVLIRQLVIEHLGVLGLTLDVEMNKQPNSHGERIISANPSQVICAVIPTNEEKMIALDAIHLGNVKAPVEFA,122.5,2.0881360887005513,s^(-1),wildtype,SABIO, +train_WT_idx002732,train,kcat,esmc,5,WT,2732,1.10.3.2,Bacillus subtilis,"2,6-dimethoxyphenol",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSLNVIALGGNAILDTDPTDEGQKAVVNHAAKYIAEFVAKGEQVIVCHGNGPQVGNLLLQQKAGESEKNPALKLDTCVAMTQGSIGYWLQNALTNEFEKRNIAKPVISVVTQVRVDKEDPSFKKPSKPIGPFYTKEEADAEAAKDGSTYVEDAGRGYRKVVPSPMPKEIVEKEAVRALVEADVLTICSGGGGIPVVAEDGQYVGVEAVNDKDFSARVLAENVDADRLIILTGVDNIYINYNQPDQKALEQISVAEAEEYIKEGHFAAGSMLPKIEAALDFVKGDDKRKAIITSIENLENIDKEAGTVISQKG,730.0,2.863322860120456,s^(-1),wildtype,SABIO, +train_WT_idx002733,train,kcat,esmc,5,WT,2733,1.10.3.2,Bacillus subtilis,"2,6-dimethoxyphenol",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MGKKMVVALGGNAILSNDASAHAQQQALVQTSAYLVHLIKQGHRLIVSHGNGPQVGNLLLQQQAADSEKNPAMPLDTCVAMTQGSIGYWLSNALNQELNKAGIKKQVATVLTQVVVDPADEAFKNPTKPIGPFLTEAEAKEAMQAGAIFKEDAGRGWRKVVPSPKPIDIHEAETINTLIKNDIITISCGGGGIPVVGQELKGVEAVIDKDFASEKLAELVDADALVILTGVDYVCINYGKPDEKQLTNVTVAELEEYKQAGHFAPGSMLPKIEAAIQFVESQPNKQAIITSLENLGSMSGDEIVGTVVTK,730.0,2.863322860120456,s^(-1),wildtype,SABIO, +train_WT_idx002734,train,kcat,esmc,5,WT,2734,1.10.3.2,Bacillus subtilis,"2,6-dimethoxyphenol",NC(=O)[O-],MSLNVIALGGNAILDTDPTDEGQKAVVNHAAKYIAEFVAKGEQVIVCHGNGPQVGNLLLQQKAGESEKNPALKLDTCVAMTQGSIGYWLQNALTNEFEKRNIAKPVISVVTQVRVDKEDPSFKKPSKPIGPFYTKEEADAEAAKDGSTYVEDAGRGYRKVVPSPMPKEIVEKEAVRALVEADVLTICSGGGGIPVVAEDGQYVGVEAVNDKDFSARVLAENVDADRLIILTGVDNIYINYNQPDQKALEQISVAEAEEYIKEGHFAAGSMLPKIEAALDFVKGDDKRKAIITSIENLENIDKEAGTVISQKG,92.0,1.9637878273455553,s^(-1),wildtype,SABIO, +train_WT_idx002735,train,kcat,esmc,5,WT,2735,1.10.3.2,Marinomonas mediterranea,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",NC(=O)[O-],MGKKMVVALGGNAILSNDASAHAQQQALVQTSAYLVHLIKQGHRLIVSHGNGPQVGNLLLQQQAADSEKNPAMPLDTCVAMTQGSIGYWLSNALNQELNKAGIKKQVATVLTQVVVDPADEAFKNPTKPIGPFLTEAEAKEAMQAGAIFKEDAGRGWRKVVPSPKPIDIHEAETINTLIKNDIITISCGGGGIPVVGQELKGVEAVIDKDFASEKLAELVDADALVILTGVDYVCINYGKPDEKQLTNVTVAELEEYKQAGHFAPGSMLPKIEAAIQFVESQPNKQAIITSLENLGSMSGDEIVGTVVTK,92.0,1.9637878273455553,s^(-1),wildtype,SABIO, +train_WT_idx002736,train,kcat,esmc,5,WT,2736,1.10.3.2,Marinomonas mediterranea,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSLSNKLTLDKLDVKGKRVVMRVDFNVPMKNNQITNNQRIKAAVPSIKFCLDNGAKSVVLMSHLGRPDGVPMPDKYSLEPVAVELKSLLGKDVLFLKDCVGPEVEKACANPAAGSVILLENLRFHVEEEGKGKDASGNKVKAEPAKIEAFRASLSKLGDVYVNDAFGTAHRAHSSMVGVNLPQKAGGFLMKKELNYFAKALESPERPFLAILGGAKVADKIQLINNMLDKVNEMIIGGGMAFTFLKVLNNMEIGTSLFDEEGAKIVKDLMSKAEKNGVKITLPVDFVTADKFDENAKTGQATVASGIPAGWMGLDCGPESSKKYAEAVTRAKQIVWNGPVGVFEWEAFARGTKALMDEVVKATSRGCITIIGGGDTATCCAKWNTEDKVSHVSTGGGASLELLEGKVLPGVDALSNI,6000.0,3.778151250383644,s^(-1),wildtype,SABIO, +train_WT_idx002739,train,kcat,esmc,5,WT,2739,1.10.3.2,Marinomonas mediterranea,"2,6-dimethoxyphenol",Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)nc1O,MSLSNKLTLDKLDVKGKRVVMRVDFNVPMKNNQITNNQRIKAAVPSIKFCLDNGAKSVVLMSHLGRPDGVPMPDKYSLEPVAVELKSLLGKDVLFLKDCVGPEVEKACANPAAGSVILLENLRFHVEEEGKGKDASGNKVKAEPAKIEAFRASLSKLGDVYVNDAFGTAHRAHSSMVGVNLPQKAGGFLMKKELNYFAKALESPERPFLAILGGAKVADKIQLINNMLDKVNEMIIGGGMAFTFLKVLNNMEIGTSLFDEEGAKIVKDLMSKAEKNGVKITLPVDFVTADKFDENAKTGQATVASGIPAGWMGLDCGPESSKKYAEAVTRAKQIVWNGPVGVFEWEAFARGTKALMDEVVKATSRGCITIIGGGDTATCCAKWNTEDKVSHVSTGGGASLELLEGKVLPGVDALSNI,0.01666667,-1.778151163524756,s^(-1),wildtype,SABIO, +train_WT_idx002740,train,kcat,esmc,5,WT,2740,1.10.3.2,Marinomonas mediterranea,"2,6-dimethoxyphenol",N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MSLSNKLTLDKLDVKGKRVVMRVDFNVPMKNNQITNNQRIKAAVPSIKFCLDNGAKSVVLMSHLGRPDGVPMPDKYSLEPVAVELKSLLGKDVLFLKDCVGPEVEKACANPAAGSVILLENLRFHVEEEGKGKDASGNKVKAEPAKIEAFRASLSKLGDVYVNDAFGTAHRAHSSMVGVNLPQKAGGFLMKKELNYFAKALESPERPFLAILGGAKVADKIQLINNMLDKVNEMIIGGGMAFTFLKVLNNMEIGTSLFDEEGAKIVKDLMSKAEKNGVKITLPVDFVTADKFDENAKTGQATVASGIPAGWMGLDCGPESSKKYAEAVTRAKQIVWNGPVGVFEWEAFARGTKALMDEVVKATSRGCITIIGGGDTATCCAKWNTEDKVSHVSTGGGASLELLEGKVLPGVDALSNI,0.008333333,-2.0791812634194047,s^(-1),wildtype,SABIO, +train_WT_idx002741,train,kcat,esmc,5,WT,2741,1.10.3.2,Marinomonas mediterranea,"2,6-dimethoxyphenol",N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(O)n1,MSLSNKLTLDKLDVKGKRVVMRVDFNVPMKNNQITNNQRIKAAVPSIKFCLDNGAKSVVLMSHLGRPDGVPMPDKYSLEPVAVELKSLLGKDVLFLKDCVGPEVEKACANPAAGSVILLENLRFHVEEEGKGKDASGNKVKAEPAKIEAFRASLSKLGDVYVNDAFGTAHRAHSSMVGVNLPQKAGGFLMKKELNYFAKALESPERPFLAILGGAKVADKIQLINNMLDKVNEMIIGGGMAFTFLKVLNNMEIGTSLFDEEGAKIVKDLMSKAEKNGVKITLPVDFVTADKFDENAKTGQATVASGIPAGWMGLDCGPESSKKYAEAVTRAKQIVWNGPVGVFEWEAFARGTKALMDEVVKATSRGCITIIGGGDTATCCAKWNTEDKVSHVSTGGGASLELLEGKVLPGVDALSNI,0.006666667,-2.1760912373409576,s^(-1),wildtype,SABIO, +train_WT_idx002742,train,kcat,esmc,5,WT,2742,1.10.3.2,Marinomonas mediterranea,"2,6-dimethoxyphenol",O=C(O)C(O)COP(=O)(O)O,MTVLKMTDLDLQGKRVLIREDLNVPVKDGVVTSDARILASLPTIKLALEKGAAVMVCSHLGRPTEGEFSAENSLKPVADYLSKALGREVPLVSDYLNGVDVKAGDIVLFENVRFNKGEKKNADELAKQYAALCDVFVMDAFGTAHRAEGPTHGVAKFAKVAAAGPLLAAELDALGKALGAPAKPMAAIVAGSKVSTKLDVLNSLSQICDLLIVGGGIASTFLAAAGHPVGKSLYEPDLLDTARAIAAKVNVPLPTDVVVAKEFAESAEATVKLIADVAADDMILDIGPQTAEHFAQLLKTSKTILWNGPVGVFEFDQFGNGTKVLAKAIADSAAFSIAGGGDTLAAIDKYGVADQISYISTGGGAFLEFVEGKVLPAVEVLESRAKA,475.5,2.6771505212734326,s^(-1),wildtype,SABIO, +train_WT_idx002743,train,kcat,esmc,5,WT,2743,1.10.3.2,Marinomonas mediterranea,"2,6-dimethoxyphenol",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSLSSKLSVQDLDLKDKRVFIRVDFNVPLDGKKITSNQRIVAALPTIKYVLEHHPRYVVLASHLGRPNGERNEKYSLAPVAKELQSLLGKDVTFLNDCVGPEVEAAVKASAPGSVILLENLRYHIEEEGSRKVDGQKVKASKEDVQKFRHELSSLADVYINDAFGTAHRAHSSMVGFDLPQRAAGFLLEKELKYFGKALENPTRPFLAILGGAKVADKIQLIDNLLDKVDSIIIGGGMAFTFKKVLENTEIGDSIFDKAGAEIVPKLMEKAKAKGVEVVLPVDFIIADAFSADANTKTVTDKEGIPAGWQGLDNGPESRKLFAATVAKAKTIVWNGPPGVFEFEKFAAGTKALLDEVVKSSAAGNTVIIGGGDTATVAKKYGVTDKISHVSTGGGASLELLEGKELPGVAFLSEKK,281.0,2.44870631990508,s^(-1),wildtype,SABIO, +train_WT_idx002744,train,kcat,esmc,5,WT,2744,1.10.3.2,Marinomonas mediterranea,"2,6-dimethoxyphenol",O=C(O)[C@H](O)COP(=O)(O)O,MFRLRDFEYYNRTVFLRVDLNSPMSNGKIISDARFRAVLPTIKYLIESGAKVVVGTHQGKPYSEEYSTTEEHARILSELLNMHVEYVEDIFGKYARERIKAMKPGEVIVLENLRFSAEEVKNATIEECEKTFFVRKLSQVIDLVVNDAFAAAHRSQPSLVGFARIKPMIMGFLMEKEVDALTKAYESEEKPRVYVLGGAKVDDSLKVAENVLRKEKADLILTGGLVGQLFTLAKGFDLGRENIKFLEKKGILKYVDWAEKILDEFYPYVRTPVDFAIDFKGERVEIDLLSDEKRLFDEYPILDIGSRTVEKYREILLKARIIVANGPMGVFEREEFAVGTIGVFKAIGESPAFSVIGGGHSIASIYKYNITGISHISTGGGAMLTFFAGEKLPVLEALKISYEKFSNLLS,514.72,2.711571043557895,s^(-1),wildtype,SABIO, +train_WT_idx002745,train,kcat,esmc,5,WT,2745,1.10.3.2,Marinomonas mediterranea,"2,6-dimethoxyphenol",[Mg+2],MFKFYTMDDFDYSGSRVLVRVDINSPVDPHTGRILDDTRMRLHSKTLKELVDENAKVAILAHQSRPGKRDFTTMEEHSKVLSNILDMPVTYVEDIFGCAARESIRNMENGDIILLENVRFYSEEVLKRDPKVQAETHLVRKLSSVVDYYINDAFAAAHRSQPSLVGFPLKLPSAAGRLMEREVKTLYKIIKNVEKPCVYILGGVKIDDSIMIMKNILKNGSADYILTSGLVANVFLEASGIDIKEKNRKILYRKNYKKFIKMAKKLKDKYGEKILTPVDVAINKNGKRIDVPIDDIPNFPIYDIGMETIKIYAEKIREAKTIFANGPAGVFEEQQFSIGTEDLLNAIASSNAFSVIAGGHLAAAAEKMGISNKINHISSGGGACIAFLSGEELPAIKVLEEARKRSDKYI,225.22,2.352606954136521,s^(-1),wildtype,SABIO, +train_WT_idx002746,train,kcat,esmc,5,WT,2746,1.10.3.2,Marinomonas mediterranea,"2,6-dimethoxyphenol",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MFKFYTMDDFDYSGSRVLVRVDINSPVDPHTGRILDDTRMRLHSKTLKELVDENAKVAILAHQSRPGKRDFTTMEEHSKVLSNILDMPVTYVEDIFGCAARESIRNMENGDIILLENVRFYSEEVLKRDPKVQAETHLVRKLSSVVDYYINDAFAAAHRSQPSLVGFPLKLPSAAGRLMEREVKTLYKIIKNVEKPCVYILGGVKIDDSIMIMKNILKNGSADYILTSGLVANVFLEASGIDIKEKNRKILYRKNYKKFIKMAKKLKDKYGEKILTPVDVAINKNGKRIDVPIDDIPNFPIYDIGMETIKIYAEKIREAKTIFANGPAGVFEEQQFSIGTEDLLNAIASSNAFSVIAGGHLAAAAEKMGISNKINHISSGGGACIAFLSGEELPAIKVLEEARKRSDKYI,296.715,2.472339502004615,s^(-1),wildtype,SABIO, +train_WT_idx002747,train,kcat,esmc,5,WT,2747,1.10.3.2,Marinomonas mediterranea,"2,6-dimethoxyphenol",O=C(O)[C@H](O)COP(=O)(O)O,MFKFYTMDDFDYSGSRVLVRVDINSPVDPHTGRILDDTRMRLHSKTLKELVDENAKVAILAHQSRPGKRDFTTMEEHSKVLSNILDMPVTYVEDIFGCAARESIRNMENGDIILLENVRFYSEEVLKRDPKVQAETHLVRKLSSVVDYYINDAFAAAHRSQPSLVGFPLKLPSAAGRLMEREVKTLYKIIKNVEKPCVYILGGVKIDDSIMIMKNILKNGSADYILTSGLVANVFLEASGIDIKEKNRKILYRKNYKKFIKMAKKLKDKYGEKILTPVDVAINKNGKRIDVPIDDIPNFPIYDIGMETIKIYAEKIREAKTIFANGPAGVFEEQQFSIGTEDLLNAIASSNAFSVIAGGHLAAAAEKMGISNKINHISSGGGACIAFLSGEELPAIKVLEEARKRSDKYI,338.88,2.530045938427391,s^(-1),wildtype,SABIO, +train_WT_idx002749,train,kcat,esmc,5,WT,2749,1.10.3.2,Marinomonas mediterranea,"2,6-dimethoxyphenol",O=C(O)C(O)COP(=O)(O)O,MSLSSKLSVQDLDLKDKRVFIRVDFNVPLDGKKITSNQRIVAALPTIKYVLEHHPRYVVLASHLGRPNGERNEKYSLAPVAKELQSLLGKDVTFLNDCVGPEVEAAVKASAPGSVILLENLRYHIEEEGSRKVDGQKVKASKEDVQKFRHELSSLADVYINDAFGTAHRAHSSMVGFDLPQRAAGFLLEKELKYFGKALENPTRPFLAILGGAKVADKIQLIDNLLDKVDSIIIGGGMAFTFKKVLENTEIGDSIFDKAGAEIVPKLMEKAKAKGVEVVLPVDFIIADAFSADANTKTVTDKEGIPAGWQGLDNGPESRKLFAATVAKAKTIVWNGPPGVFEFEKFAAGTKALLDEVVKSSAAGNTVIIGGGDTATVAKKYGVTDKISHVSTGGGASLELLEGKELPGVAFLSEKK,383.35,2.5835954675922532,s^(-1),wildtype,SABIO, +train_WT_idx002750,train,kcat,esmc,5,WT,2750,1.10.3.2,Marinomonas mediterranea,"2,6-dimethoxyphenol",O=C(O)[C@H](O)COP(=O)(O)O,MSLSSKLSVQDLDLKDKRVFIRVDFNVPLDGKKITSNQRIVAALPTIKYVLEHHPRYVVLASHLGRPNGERNEKYSLAPVAKELQSLLGKDVTFLNDCVGPEVEAAVKASAPGSVILLENLRYHIEEEGSRKVDGQKVKASKEDVQKFRHELSSLADVYINDAFGTAHRAHSSMVGFDLPQRAAGFLLEKELKYFGKALENPTRPFLAILGGAKVADKIQLIDNLLDKVDSIIIGGGMAFTFKKVLENTEIGDSIFDKAGAEIVPKLMEKAKAKGVEVVLPVDFIIADAFSADANTKTVTDKEGIPAGWQGLDNGPESRKLFAATVAKAKTIVWNGPPGVFEFEKFAAGTKALLDEVVKSSAAGNTVIIGGGDTATVAKKYGVTDKISHVSTGGGASLELLEGKELPGVAFLSEKK,90.5,1.9566485792052033,s^(-1),wildtype,SABIO, +train_WT_idx002751,train,kcat,esmc,5,WT,2751,1.10.3.2,Marinomonas mediterranea,"2,6-dimethoxyphenol",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSLSNKLTLDKLDVKGKRVVMRVDFNVPMKNNQITNNQRIKAAVPSIKFCLDNGAKSVVLMSHLGRPDGVPMPDKYSLEPVAAELKSLLGKDVLFLKDCVGSEVENACANPAAGTVILLENLRFHVEEEGKGKDASGNKVKAEPAKIDAFRASLSKLGDVYVNDAFGTAHRAHSSMVGVNLPQKAGGFLMKKELNYFAKALESPERPFLAILGGAKVADKIQLINNMLDKVNEMIIGGGMAFTFLKVLNNMEIGTSLYDEEGAKIVKDLMAKAEKNGVKITLPVDFVTADKFDENAKTGQATVASGIPAGWMGLDCGTESSKKYAEAVARAKQIVWNGPVGVFEWEAFARGTKSLMDEVVKATSRGCITIIGGGDTATCCAKWNTEDKVSHVSTGGGASLELLEGKVLPGVDALSNV,32.86667,1.51675570426764,s^(-1),wildtype,SABIO, +train_WT_idx002752,train,kcat,esmc,5,WT,2752,1.10.3.2,Marinomonas mediterranea,"2,6-dimethoxyphenol",O=C(OP(=O)(O)O)[C@H](O)COP(=O)(O)O,MSLSNKLTLDKLDVKGKRVVMRVDFNVPMKNNQITNNQRIKAAVPSIKFCLDNGAKSVVLMSHLGRPDGVPMPDKYSLEPVAAELKSLLGKDVLFLKDCVGSEVENACANPAAGTVILLENLRFHVEEEGKGKDASGNKVKAEPAKIDAFRASLSKLGDVYVNDAFGTAHRAHSSMVGVNLPQKAGGFLMKKELNYFAKALESPERPFLAILGGAKVADKIQLINNMLDKVNEMIIGGGMAFTFLKVLNNMEIGTSLYDEEGAKIVKDLMAKAEKNGVKITLPVDFVTADKFDENAKTGQATVASGIPAGWMGLDCGTESSKKYAEAVARAKQIVWNGPVGVFEWEAFARGTKSLMDEVVKATSRGCITIIGGGDTATCCAKWNTEDKVSHVSTGGGASLELLEGKVLPGVDALSNV,25.55,1.4073909044707316,s^(-1),wildtype,SABIO, +train_WT_idx002753,train,kcat,esmc,5,WT,2753,1.10.3.2,Marinomonas mediterranea,"2,6-dimethoxyphenol",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSLSNKLTLDKLDVKGKRVVMRVDFNVPMKNNQITNNQRIKAAVPSIKFCLDNGAKSVVLMSHLGRPDGVPMPDKYSLEPVAAELKSLLGKDVLFLKDCVGSEVENACANPAAGTVILLENLRFHVEEEGKGKDASGNKVKAEPAKIDAFRASLSKLGDVYVNDAFGTAHRAHSSMVGVNLPQKAGGFLMKKELNYFAKALESPERPFLAILGGAKVADKIQLINNMLDKVNEMIIGGGMAFTFLKVLNNMEIGTSLYDEEGAKIVKDLMAKAEKNGVKITLPVDFVTADKFDENAKTGQATVASGIPAGWMGLDCGTESSKKYAEAVARAKQIVWNGPVGVFEWEAFARGTKSLMDEVVKATSRGCITIIGGGDTATCCAKWNTEDKVSHVSTGGGASLELLEGKVLPGVDALSNV,8.8916665,0.9489831652363674,s^(-1),wildtype,SABIO, +train_WT_idx002754,train,kcat,esmc,5,WT,2754,1.10.3.2,Marinomonas mediterranea,"2,6-dimethoxyphenol",O=C(O)[C@H](O)COP(=O)(O)O,MSLSNKLTLDKLDVKGKRVVMRVDFNVPMKNNQITNNQRIKAAVPSIKFCLDNGAKSVVLMSHLGRPDGVPMPDKYSLEPVAAELKSLLGKDVLFLKDCVGSEVENACANPAAGTVILLENLRFHVEEEGKGKDASGNKVKAEPAKIDAFRASLSKLGDVYVNDAFGTAHRAHSSMVGVNLPQKAGGFLMKKELNYFAKALESPERPFLAILGGAKVADKIQLINNMLDKVNEMIIGGGMAFTFLKVLNNMEIGTSLYDEEGAKIVKDLMAKAEKNGVKITLPVDFVTADKFDENAKTGQATVASGIPAGWMGLDCGTESSKKYAEAVARAKQIVWNGPVGVFEWEAFARGTKSLMDEVVKATSRGCITIIGGGDTATCCAKWNTEDKVSHVSTGGGASLELLEGKVLPGVDALSNV,3.983333,0.6002466142218581,s^(-1),wildtype,SABIO, +train_WT_idx002756,train,kcat,esmc,5,WT,2756,1.10.3.2,Marinomonas mediterranea,"2,6-dimethoxyphenol",O=C(OP(=O)(O)O)[C@H](O)COP(=O)(O)O,MGFTKKSLDQIDVKDKRVFMRVDFNVPMEKGKITNTKRIDATIPSIQYCLDHGCKAVVLASHLGRPDGHVVPELTLKPVAEKLEEILKHKVIFLNDCVGEEVIKACANPAPGSVILLENVRFHPEEEGSSIVDGKKVKADPEKVKEFREQLTKLGDVYVNDAFGTVHRAHSTMVGVNLSPKVSGFLVKKELGYFAKAFDHINRPYLGILGGAKVADKIPIINNFLEKVDQLIICGGMAYTFLAASKNMKIGKSLFDASKVEMCKELLAKAEAKKVEILLPFDFVACDKFGEDANTQICTLEEGIPEGWEGVDCGPKTSALWREKILAAKTIMWNGPCGVFEIDKFSAGTKALCEAVAAATQAGVLTIVGGGDTPTALKKFGLDKQVSHISTGGGASLELLQGLPLPGVANLDDAE,984.0,2.9929950984313414,s^(-1),wildtype,SABIO, +train_WT_idx002757,train,kcat,esmc,5,WT,2757,1.10.3.2,Marinomonas mediterranea,catechol,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MGFTKKSLDQIDVKDKRVFMRVDFNVPMEKGKITNTKRIDATIPSIQYCLDHGCKAVVLASHLGRPDGHVVPELTLKPVAEKLEEILKHKVIFLNDCVGEEVIKACANPAPGSVILLENVRFHPEEEGSSIVDGKKVKADPEKVKEFREQLTKLGDVYVNDAFGTVHRAHSTMVGVNLSPKVSGFLVKKELGYFAKAFDHINRPYLGILGGAKVADKIPIINNFLEKVDQLIICGGMAYTFLAASKNMKIGKSLFDASKVEMCKELLAKAEAKKVEILLPFDFVACDKFGEDANTQICTLEEGIPEGWEGVDCGPKTSALWREKILAAKTIMWNGPCGVFEIDKFSAGTKALCEAVAAATQAGVLTIVGGGDTPTALKKFGLDKQVSHISTGGGASLELLQGLPLPGVANLDDAE,136.0,2.1335389083702174,s^(-1),wildtype,SABIO, +train_WT_idx002759,train,kcat,esmc,5,WT,2759,1.10.3.2,Marinomonas mediterranea,catechol,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSLSSKLSVQDLDLKDKRVFIRVDFNVPLDGKKITSNQRIVAALPTIKYVLEHHPRYVVLASHLGRPNGERNEKYSLAPVAKELQSLLGKDVTFLNDCVGPEVEAAVKASAPGSVILLENLRYHIEEEGSRKVDGQKVKASKEDVQKFRHELSSLADVYINDAFGTAHRAHSSMVGFDLPQRAAGFLLEKELKYFGKALENPTRPFLAILGGAKVADKIQLIDNLLDKVDSIIIGGGMAFTFKKVLENTEIGDSIFDKAGAEIVPKLMEKAKAKGVEVVLPVDFIIADAFSADANTKTVTDKEGIPAGWQGLDNGPESRKLFAATVAKAKTIVWNGPPGVFEFEKFAAGTKALLDEVVKSSAAGNTVIIGGGDTATVAKKYGVTDKISHVSTGGGASLELLEGKELPGVAFLSEKK,58.6,1.7678976160180906,s^(-1),wildtype,BRENDA, +train_WT_idx002761,train,kcat,esmc,5,WT,2761,1.10.3.2,Rhizobium meliloti,"2,6-dimethoxyphenol",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MPMDFQPTSSHSNWVVQKFGGTSVGKFPVQIVDDIVKHYSKPDGPNNNVAVVCSARSSYTKAEGTTSRLLKCCDLASQESEFQDIIEVIRQDHIDNADRFILNPALQAKLVDDTNKELELVKKYLNASKVLGEVSSRTVDLVMSCGEKLSCLFMTALCNDRGCKAKYVDLSHIVPSDFSASALDNSFYTFLVQALKEKLAPFVSAKERIVPVFTGFFGLVPTGLLNGVGRGYTDLCAALIAVAVNADELQVWKEVDGIFTADPRKVPEARLLDSVTPEEASELTYYGSEVIHPFTMEQVIRAKIPIRIKNVQNPLGNGTIIYPDNVAKKGESTPPHPPENLSSSFYEKRKRGATAITTKNDIFVINIHSNKKTLSHGFLAQIFTILDKYKLVVDLISTSEVHVSMALPIPDADSLKSLRQAEEKLRILGSVDITKKLSIVSLVGKHMKQYIGIAGTMFTTLAEEGINIEMISQGANEINISCVINESDSIKALQCIHAKLLSERTNTSNQFEHAIDERLEQLKRLGI,469.3,2.6714505542124947,s^(-1),wildtype,SABIO, +train_WT_idx002762,train,kcat,esmc,5,WT,2762,1.10.3.2,Rhizobium meliloti,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",C[C@@H](O)[C@H](N)C(=O)O,MPMDFQPTSSHSNWVVQKFGGTSVGKFPVQIVDDIVKHYSKPDGPNNNVAVVCSARSSYTKAEGTTSRLLKCCDLASQESEFQDIIEVIRQDHIDNADRFILNPALQAKLVDDTNKELELVKKYLNASKVLGEVSSRTVDLVMSCGEKLSCLFMTALCNDRGCKAKYVDLSHIVPSDFSASALDNSFYTFLVQALKEKLAPFVSAKERIVPVFTGFFGLVPTGLLNGVGRGYTDLCAALIAVAVNADELQVWKEVDGIFTADPRKVPEARLLDSVTPEEASELTYYGSEVIHPFTMEQVIRAKIPIRIKNVQNPLGNGTIIYPDNVAKKGESTPPHPPENLSSSFYEKRKRGATAITTKNDIFVINIHSNKKTLSHGFLAQIFTILDKYKLVVDLISTSEVHVSMALPIPDADSLKSLRQAEEKLRILGSVDITKKLSIVSLVGKHMKQYIGIAGTMFTTLAEEGINIEMISQGANEINISCVINESDSIKALQCIHAKLLSERTNTSNQFEHAIDERLEQLKRLGI,49.3,1.69284691927723,s^(-1),wildtype,SABIO, +train_WT_idx002763,train,kcat,esmc,5,WT,2763,1.10.3.2,Rhizobium meliloti,guaiacol,N[C@@H](CC(=O)O)C(=O)O,MRVLKFGGTSVANAERFLRVADILESNARQGQVATVLSAPAKITNHLVAMIEKTISGQDALPNISDAERIFAELLTGLAAAQPGFPLAQLKTFVDQEFAQIKHVLHGISLLGQCPDSINAALICRGEKMSIAIMAGVLEARGHNVTVIDPVEKLLAVGHYLESTVDIAESTRRIAASRIPADHMVLMAGFTAGNEKGELVVLGRNGSDYSAAVLAACLRADCCEIWTDVDGVYTCDPRQVPDARLLKSMSYQEAMELSYFGAKVLHPRTITPIAQFQIPCLIKNTGNPQAPGTLIGASRDEDELPVKGISNLNNMAMFSVSGPGMKGMVGMAARVFAAMSRARISVVLITQSSSEYSISFCVPQSDCVRAERAMQEEFYLELKEGLLEPLAVTERLAIISVVGDGMRTLRGISAKFFAALARANINIVAIAQGSSERSISVVVNNDDATTGVRVTHQMLFNTDQVIEVFVIGVGGVGGALLEQLKRQQSWLKNKHIDLRVCGVANSKALLTNVHGLNLENWQEELAQAKEPFNLGRLIRLVKEYHLLNPVIVDCTSSQAVADQYADFLREGFHVVTPNKKANTSSMDYYHQLRYAAEKSRRKFLYDTNVGAGLPVIENLQNLLNAGDELMKFSGILSGSLSYIFGKLDEGMSFSEATTLAREMGYTEPDPRDDLSGMDVARKLLILARETGRELELADIEIEPVLPAEFNAEGDVAAFMANLSQLDDLFAARVAKARDEGKVLRYVGNIDEDGVCRVKIAEVDGNDPLFKVKNGENALAFYSHYYQPLPLVLRGYGAGNDVTAAGVFADLLRTLSWKLGV,0.39,-0.4089353929735008,s^(-1),wildtype,SABIO, +train_WT_idx002764,train,kcat,esmc,5,WT,2764,1.10.3.2,Paenibacillus glucanolyticus,"2,6-dimethoxyphenol",N[C@@H](CC(=O)O)C(=O)O,MSEIVVSKFGGTSVADFDAMNRSADIVLSDANVRLVVLSASAGITNLLVALAEGLEPGERFEKLDAIRNIQFAILERLRYPNVIREEIERLLENITVLAEAAALATSPALTDELVSHGELMSTLLFVEILRERDVQAQWFDVRKVMRTNDRFGRAEPDIAALAELAALQLLPRLNEGLVITQGFIGSENKGRTTTLGRGGSDYTAALLAEALHASRVDIWTDVPGIYTTDPRVVSAAKRIDEIAFAEAAEMATFGAKVLHPATLLPAVRSDIPVFVGSSKDPRAGGTLVCNKTENPPLFRALALRRNQTLLTLHSLNMLHSRGFLAEVFGILARHNISVDLITTSEVSVALTLDTTGSTSTGDTLLTQSLLMELSALCRVEVEEGLALVALIGNDLSKACGVGKEVFGVLEPFNIRMICYGASSHNLCFLVPGEDAEQVVQKLHSNLFE,98.0,1.9912260756924949,s^(-1),wildtype,SABIO, +train_WT_idx002765,train,kcat,esmc,5,WT,2765,1.10.3.2,Paenibacillus glucanolyticus,catechol,N[C@@H](CC(=O)O)C(=O)O,MATLKPSFTVSPPNSNPIRFGSFPPQCFLRVPKPRRLILPRFRKTTGGGGGLIRCELPDFHLSATATTVSGVSTVNLVDQVQIPKGEMWSVHKFGGTCVGNSQRIRNVAEVIINDNSERKLVVVSAMSKVTDMMYDLIRKAQSRDDSYLSALEAVLEKHRLTARDLLDGDDLASFLSHLHNDISNLKAMLRAIYIAGHASESFSDFVAGHGELWSAQMLSYVVRKTGLECKWMDTRDVLIVNPTSSNQVDPDFGESEKRLDKWFSLNPSKIIIATGFIASTPQNIPTTLKRDGSDFSAAIMGALLRARQVTIWTDVDGVYSADPRKVNEAVILQTLSYQEAWEMSYFGANVLHPRTIIPVMRYNIPIVIRNIFNLSAPGTIICQPPEDDYDLKLTTPVKGFATIDNLALINVEGTGMAGVPGTASDIFGCVKDVGANVIMISQASSEHSVCFAVPEKEVNAVSEALRSRFSEALQAGRLSQIEVIPNCSILAAVGQKMASTPGVSCTLFSALAKANINVRAISQGCSEYNVTVVIKREDSVKALRAVHSRFFLSRTTLAMGIVGPGLIGATLLDQLRDQAAVLKQEFNIDLRVLGITGSKKMLLSDIGIDLSRWRELLNEKGTEADLDKFTQQVHGNHFIPNSVVVDCTADSAIASRYYDWLRKGIHVITPNKKANSGPLDQYLKLRDLQRKSYTHYFYEATVGAGLPIISTLRGLLETGDKILRIEGICSGTLSYLFNNFVGDRSFSEVVTEAKNAGFTEPDPRDDLSGTDVARKVIILARESGLKLDLADLPIRSLVPEPLKGCTSVEEFMEKLPQYDGDLAKERLDAENSGEVLRYVGVVDAVNQKGTVELRRYKKEHPFAQLAGSDNIIAFTTTRYKDHPLIVRGPGAGAQVTAGGIFSDILRLASYLGAPS,7.300000000000001,0.8633228601204559,s^(-1),wildtype,SABIO, +train_WT_idx002766,train,kcat,esmc,5,WT,2766,1.10.3.2,Acidobacteriaceae,"2,6-dimethoxyphenol",N[C@@H](CC(=O)O)C(=O)O,MPVVSLAKVVTSPAVAGDLAVRVPFIYGKRLVSNRVSFGKLRRRSCIGQCVRSELQSPRVLGSVTDLALDNSVENGHLPKGDSWAVHKFGGTCVGNSERIKDVAAVVVKDDSERKLVVVSAMSKVTDMMYDLIHRAESRDDSYLSALSGVLEKHRATAVDLLDGDELSSFLARLNDDINNLKAMLRAIYIAGHATESFSDFVVGHGELWSAQMLAAVVRKSGLDCTWMDARDVLVVIPTSSNQVDPDFVESEKRLEKWFTQNSAKIIIATGFIASTPQNIPTTLKRDGSDFSAAIMSALFRSHQLTIWTDVDGVYSADPRKVSEAVVLKTLSYQEAWEMSYFGANVLHPRTIIPVMKYDIPIVIRNIFNLSAPGTMICRQIDDEDGFKLDAPVKGFATIDNLALVNVEGTGMAGVPGTASAIFSAVKEVGANVIMISQASSEHSVCFAVPEKEVKAVSEALNSRFRQALAGGRLSQIEIIPNCSILAAVGQKMASTPGVSATFFNALAKANINIRAIAQGCSEFNITVVVKREDCIRALRAVHSRFYLSRTTLAVGIIGPGLIGGTLLDQIRDQAAVLKEEFKIDLRVIGITGSSKMLMSESGIDLSRWRELMKEEGEKADMEKFTQYVKGNHFIPNSVMVDCTADADIASCYYDWLLRGIHVVTPNKKANSGPLDQYLKIRDLQRKSYTHYFYEATVGAGLPIISTLRGLLETGDKILRIEGIFSGTLSYLFNNFVGTRSFSEVVAEAKQAGFTEPDPRDDLSGTDVARKVTILARESGLKLDLEGLPVQNLVPKPLQACASAEEFMEKLPQFDEELSKQREEAEAAGEVLRYVGVVDAVEKKGTVELKRYKKDHPFAQLSGADNIIAFTTKRYKEQPLIVRGPGAGAQVTAGGIFSDILRLAFYLGAPS,5.0,0.6989700043360189,s^(-1),wildtype,SABIO, +train_WT_idx002767,train,kcat,esmc,5,WT,2767,1.10.3.2,Bacillus sp.,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",N[C@@H](CC(=O)O)C(=O)O,MAATRVRCCHSNAAFTRLPLTRHRNSPTLPISLNRVDFPTLKKLSLPIGDGSSIRKVSGSGSRNIVRAVLEEKKTEAITEVDEKGITCVMKFGGSSVASAERMKEVADLILTFPEESPVIVLSAMGKTTNNLLLAGEKAVSCGVSNASEIEELSIIKELHIRTVKELNIDPSVILTYLEELEQLLKGIAMMKELTLRTRDYLVSFGECLSTRIFAAYLNTIGVKARQYDAFEIGFITTDDFTNGDILEATYPAVAKRLYDDWMHDPAVPIVTGFLGKGWKTGAVTTLGRGGSDLTATTIGKALGLKEIQVWKDVDGVLTCDPTIYKRATPVPYLTFDEAAELAYFGAQVLHPQSMRPAREGEIPVRVKNSYNPKAPGTIITKTRDMTKSILTSIVLKRNVTMLDIASTRMLGQVGFLAKVFSIFEELGISVDVVATSEVSISLTLDPSKLWSRELIQQELDHVVEELEKIAVVNLLKGRAIISLIGNVQHSSLILERAFHVLYTKGVNVQMISQGASKVNISFIVNEAEAEGCVQALHKSFFESGDLSELLIQPRLGNGSPVRTLQVEN,23.4,1.3692158574101427,s^(-1),wildtype,SABIO, +train_WT_idx002768,train,kcat,esmc,5,WT,2768,1.10.3.2,Bacillus sp.,"2,6-dimethoxyphenol",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSEIVVSKFGGTSVADFDAMNRSADIVLSDANVRLVVLSASAGITNLLVALAEGLEPGERFEKLDAIRNIQFAILERLRYPNVIREEIERLLENITVLAEAAALATSPALTDELVSHGELMSTLLFVEILRERDVQAQWFDVRKVMRTNDRFGRAEPDIAALAELAALQLLPRLNEGLVITQGFIGSENKGRTTTLGRGGSDYTAALLAEALHASRVDIWTDVPGIYTTDPRVVSAAKRIDEIAFAEAAEMATFGAKVLHPATLLPAVRSDIPVFVGSSKDPRAGGTLVCNKTENPPLFRALALRRNQTLLTLHSLNMLHSRGFLAEVFGILARHNISVDLITTSEVSVALTLDTTGSTSTGDTLLTQSLLMELSALCRVEVEEGLALVALIGNDLSKACGVGKEVFGVLEPFNIRMICYGASSHNLCFLVPGEDAEQVVQKLHSNLFE,13.2,1.1205739312058498,s^(-1),wildtype,SABIO, +train_WT_idx002771,train,kcat,esmc,5,WT,2771,1.10.3.2,Thermus thermophilus,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",CN(CC(=O)O)C(=N)N,MPFGNTHNKFKLNYKPEEEYPDLSKHNNHMAKVLTLELYKKLRDKETPSGFTVDDVIQTGVDNPGHPFIMTVGCVAGDEESYEVFKELFDPIISDRHGGYKPTDKHKTDLNHENLKGGDDLDPNYVLSSRVRTGRSIKGYTLPPHCSRGERRAVEKLSVEALNSLTGEFKGKYYPLKSMTEKEQQQLIDDHFLFDKPVSPLLLASGMARDWPDARGIWHNDNKSFLVWVNEEDHLRVISMEKGGNMKEVFRRFCVGLQKIEEIFKKAGHPFMWNQHLGYVLTCPSNLGTGLRGGVHVKLAHLSKHPKFEEILTRLRLQKRGTGGVDTAAVGSVFDVSNADRLGSSEVEQVQLVVDGVKLMVEMEKKLEKGQSIDDMIPAQK,169.08,2.2280922391569815,s^(-1),wildtype,SABIO, +train_WT_idx002772,train,kcat,esmc,5,WT,2772,1.10.3.2,Thermus thermophilus,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",CN(CC(=O)O)C(=N)NP(=O)(O)O,MPFGNTHNKFKLNYKPEEEYPDLSKHNNHMAKVLTLELYKKLRDKETPSGFTVDDVIQTGVDNPGHPFIMTVGCVAGDEESYEVFKELFDPIISDRHGGYKPTDKHKTDLNHENLKGGDDLDPNYVLSSRVRTGRSIKGYTLPPHCSRGERRAVEKLSVEALNSLTGEFKGKYYPLKSMTEKEQQQLIDDHFLFDKPVSPLLLASGMARDWPDARGIWHNDNKSFLVWVNEEDHLRVISMEKGGNMKEVFRRFCVGLQKIEEIFKKAGHPFMWNQHLGYVLTCPSNLGTGLRGGVHVKLAHLSKHPKFEEILTRLRLQKRGTGGVDTAAVGSVFDVSNADRLGSSEVEQVQLVVDGVKLMVEMEKKLEKGQSIDDMIPAQK,467.3333,2.6696267279341943,s^(-1),wildtype,SABIO, +train_WT_idx002773,train,kcat,esmc,5,WT,2773,1.10.3.2,Thermus thermophilus,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",O=C([O-])C(=O)[O-],MISGILASPGIAFGKALLLKEDEIVIDRKKISADQVDQEVERFLSGRAKASAQLETIKTKAGETFGEEKEAIFEGHIMLLEDEELEQEIIALIKDKHMTADAAAHEVIEGQASALEELDDEYLKERAADVRDIGKRLLRNILGLKIIDLSAIQDEVILVAADLTPSETAQLNLKKVLGFITDAGGRTSHTSIMARSLELPAIVGTGSVTSQVKNDDYLILDAVNNQVYVNPTNEVIDKMRAVQEQVASEKAELAKLKDLPAITLDGHQVEVCANIGTVRDVEGAERNGAEGVGLYRTEFLFMDRDALPTEEEQFAAYKAVAEACGSQAVIVRTMDIGGDKELPYMNFPKEENPFLGWRAIRIAMDRREILRDQLRAILRASAFGKLRIMFPMIISVEEVRALRKEIEIYKQELRDEGKAFDESIEIGVMVETPAAATIARHLAKEVDFFSIGTNDLTQYTLAVDRGNDMISHLYQPMSPSVLNLIKQVIDASHAEGKWTGMCGELAGDERATLLLLGMGLDEFSMSAISIPRIKKIIRNTNFEDAKVLAEQALAQPTTDELMTLVNKFIEEKTIC,63.33333,1.8016323233755616,s^(-1),wildtype,SABIO, +train_WT_idx002774,train,kcat,esmc,5,WT,2774,1.10.3.2,Thermus thermophilus,syringaldazine,C=C(OP(=O)(O)O)C(=O)O,MISGILASPGIAFGKALLLKEDEIVIDRKKISADQVDQEVERFLSGRAKASAQLETIKTKAGETFGEEKEAIFEGHIMLLEDEELEQEIIALIKDKHMTADAAAHEVIEGQASALEELDDEYLKERAADVRDIGKRLLRNILGLKIIDLSAIQDEVILVAADLTPSETAQLNLKKVLGFITDAGGRTSHTSIMARSLELPAIVGTGSVTSQVKNDDYLILDAVNNQVYVNPTNEVIDKMRAVQEQVASEKAELAKLKDLPAITLDGHQVEVCANIGTVRDVEGAERNGAEGVGLYRTEFLFMDRDALPTEEEQFAAYKAVAEACGSQAVIVRTMDIGGDKELPYMNFPKEENPFLGWRAIRIAMDRREILRDQLRAILRASAFGKLRIMFPMIISVEEVRALRKEIEIYKQELRDEGKAFDESIEIGVMVETPAAATIARHLAKEVDFFSIGTNDLTQYTLAVDRGNDMISHLYQPMSPSVLNLIKQVIDASHAEGKWTGMCGELAGDERATLLLLGMGLDEFSMSAISIPRIKKIIRNTNFEDAKVLAEQALAQPTTDELMTLVNKFIEEKTIC,94.16667,1.9738972128090506,s^(-1),wildtype,SABIO, +train_WT_idx002775,train,kcat,esmc,5,WT,2775,1.10.3.2,Thermus thermophilus,syringaldazine,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MGQEKLYIEKELSWLSFNERVLQEAADKSNPLIERMRFLGIYSNNLDEFYKVRFAELKRRIIISEEQGSNSHSRHLLGKIQSRVLKADQEFDGLYNELLLEMARNQIFLINERQLSVNQQNWLRHYFKQYLRQHITPILINPDTDLVQFLKDDYTYLAVEIIRGDTIRYALLEIPSDKVPRFVNLPPEAPRRRKPMILLDNILRYCLDDIFKGFFDYDALNAYSMKMTRDAEYDLVHEMEASLMELMSSSLKQRLTAEPVRFVYQRDMPNALVEVLREKLTISRYDSIVPGGRYHNFKDFINFPNVGKANLVNKPLPRLRHIWFDKAQFRNGFDAIRERDVLLYYPYHTFEHVLELLRQASFDPSVLAIKINIYRVAKDSRIIDSMIHAAHNGKKVTVVVELQARFDEEANIHWAKRLTEAGVHVIFSAPGLKIHAKLFLISRKENGEVVRYAHIGTGNFNEKTARLYTDYSLLTADARITNEVRRVFNFIENPYRPVTFDYLMVSPQNSRRLLYEMVDREIANAQQGLPSGITLKLNNLVDKGLVDRLYAASSSGVPVNLLVRGMCSLIPNLEGISDNIRAISIVDRYLEHDRVYIFENGGDKKVYLSSADWMTRNIDYRIEVATPLLDPRLKQRVLDIIDILFSDTVKARYIDKELSNRYVPRGNRRKVRAQLAIYDYIKSLEQPE,0.08833333,-1.053875397171326,s^(-1),wildtype,SABIO, +train_WT_idx002776,train,kcat,esmc,5,WT,2776,1.10.3.2,Thermus thermophilus,syringaldazine,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,MKPLVVFVLGGPGAGKGTQCARIVEKYGYTHLSAGELLRDERKNPDSQYGELIEKYIKEGKIVPVEITISLLKREMDQTMAANAQKNKFLIDGFPRNQDNLQGWNKTMDGKADVSFVLFFDCNNEICIERCLERGKSSGRSDDNRESLEKRIQTYLQSTKPIIDLYEEMGKVKKIDASKSVDEVFDEVVQIFDKEG,111.0,2.0453229787866576,s^(-1),wildtype,SABIO, +train_WT_idx002777,train,kcat,esmc,5,WT,2777,1.10.3.2,Thermus thermophilus,syringaldazine,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MMEKSKPNVVFVLGGPGSGKGTQCANIVRDFGWVHLSAGDLLRQEQQSGSKDGEMIATMIKNGEIVPSIVTVKLLKNAIDANQGKNFLVDGFPRNEENNNSWEENMKDFVDTKFVLFFDCPEEVMTQRLLKRGESSGRSDDNIESIKKRFNTFNVQTKLVIDHYNKFDKVKIIPANRDVNEVYNDVENLFKSMGF,410.0,2.6127838567197355,s^(-1),wildtype,SABIO, +train_WT_idx002778,train,kcat,esmc,5,WT,2778,1.10.3.2,Streptomyces coelicolor,syringaldazine,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MKPLVVFVLGGPGAGKGTQCARIVEKYGYTHLSAGELLRDERKNPDSQYGELIEKYIKEGKIVPVEITISLLKREMDQTMAANAQKNKFLIDGFPRNQDNLQGWNKTMDGKADVSFVLFFDCNNEICIERCLERGKSSGRSDDNRESLEKRIQTYLQSTKPIIDLYEEMGKVKKIDASKSVDEVFDEVVQIFDKEG,101.0,2.0043213737826426,s^(-1),wildtype,SABIO, +train_WT_idx002779,train,kcat,esmc,5,WT,2779,1.10.3.2,Streptomyces coelicolor,"2,6-dimethoxyphenol",N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@@H]2O)c(O)n1,MKPLVVFVLGGPGAGKGTQCARIVEKYGYTHLSAGELLRDERKNPDSQYGELIEKYIKEGKIVPVEITISLLKREMDQTMAANAQKNKFLIDGFPRNQDNLQGWNKTMDGKADVSFVLFFDCNNEICIERCLERGKSSGRSDDNRESLEKRIQTYLQSTKPIIDLYEEMGKVKKIDASKSVDEVFDEVVQIFDKEG,97.5,1.9890046156985368,s^(-1),wildtype,SABIO, +train_WT_idx002780,train,kcat,esmc,5,WT,2780,1.10.3.2,Streptomyces coelicolor,"2,6-dimethoxyphenol",N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(O)n1,MMEKSKPNVVFVLGGPGSGKGTQCANIVRDFGWVHLSAGDLLRQEQQSGSKDGEMIATMIKNGEIVPSIVTVKLLKNAIDANQGKNFLVDGFPRNEENNNSWEENMKDFVDTKFVLFFDCPEEVMTQRLLKRGESSGRSDDNIESIKKRFNTFNVQTKLVIDHYNKFDKVKIIPANRDVNEVYNDVENLFKSMGF,22.0,1.3424226808222062,s^(-1),wildtype,SABIO, +train_WT_idx002781,train,kcat,esmc,5,WT,2781,1.10.3.2,Streptomyces coelicolor,"2,6-dimethoxyphenol",O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,MKMANPKYKRILIKLSGEALAGERGVGIDIQTVQTIAKEIQEVHSLGIEIALVIGGGNLWRGEPAAEAGMDRVQADYTGMLGTVMNALVMADSLQQVGVDTRVQTAIAMQQVAEPYVRGRALRHLEKGRIVIFGAGIGSPYFSTDTTAALRAAEIEADAILMAKNGVDGVYNADPKKDKTAVKFEELTHRDVINKGLRIMDSTASTLSMDNDIDLVVFNMNQPGNIKRVVFGENIGTTVSNNIEEKE,175.0,2.2430380486862944,s^(-1),wildtype,SABIO, +train_WT_idx002782,train,kcat,esmc,5,WT,2782,1.10.3.2,Streptomyces coelicolor,"2,6-dimethoxyphenol",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKMANPKYKRILIKLSGEALAGERGVGIDIQTVQTIAKEIQEVHSLGIEIALVIGGGNLWRGEPAAEAGMDRVQADYTGMLGTVMNALVMADSLQQVGVDTRVQTAIAMQQVAEPYVRGRALRHLEKGRIVIFGAGIGSPYFSTDTTAALRAAEIEADAILMAKNGVDGVYNADPKKDKTAVKFEELTHRDVINKGLRIMDSTASTLSMDNDIDLVVFNMNQPGNIKRVVFGENIGTTVSNNIEEKE,175.0,2.2430380486862944,s^(-1),wildtype,SABIO, +train_WT_idx002783,train,kcat,esmc,5,WT,2783,1.10.3.2,Streptomyces coelicolor,"2,6-dimethoxyphenol",N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MTAIAPVITIDGPSGAGKGTLCKAMAEALQWHLLDSGAIYRVLALAALHHHVDVASEDALVPLASHLDVRFVSTNGNLEVILEGEDVSGEIRTQEVANAASQVAAFPRVREALLRRQRAFRELPGLIADGRDMGTVVFPDAPVKIFLDASSEERAHRRMLQLQEKGFSVNFERLLAEIKERDDRDRNRAVAPLVPAADALVLDSTTLSIEQVIEKALQYARQKLALA,103.0,2.012837224705172,s^(-1),wildtype,SABIO, +train_WT_idx002784,train,kcat,esmc,5,WT,2784,1.10.3.2,Streptomyces coelicolor,"2,6-dimethoxyphenol",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MTAIAPVITIDGPSGAGKGTLCKAMAEALQWHLLDSGAIYRVLALAALHHHVDVASEDALVPLASHLDVRFVSTNGNLEVILEGEDVSGEIRTQEVANAASQVAAFPRVREALLRRQRAFRELPGLIADGRDMGTVVFPDAPVKIFLDASSEERAHRRMLQLQEKGFSVNFERLLAEIKERDDRDRNRAVAPLVPAADALVLDSTTLSIEQVIEKALQYARQKLALA,108.0,2.03342375548695,s^(-1),wildtype,SABIO, +train_WT_idx002785,train,kcat,esmc,5,WT,2785,1.10.3.2,Streptomyces coelicolor,"2,6-dimethoxyphenol",O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,MTAIAPVITIDGPSGAGKGTLCKAMAEALQWHLLDSGAIYRVLALAALHHHVDVASEDALVPLASHLDVRFVSTNGNLEVILEGEDVSGEIRTQEVANAASQVAAFPRVREALLRRQRAFRELPGLIADGRDMGTVVFPDAPVKIFLDASSEERAHRRMLQLQEKGFSVNFERLLAEIKERDDRDRNRAVAPLVPAADALVLDSTTLSIEQVIEKALQYARQKLALA,0.82,-0.08618614761628333,s^(-1),wildtype,SABIO, +train_WT_idx002787,train,kcat,esmc,5,WT,2787,1.10.3.2,Streptomyces coelicolor,"2,6-dimethoxyphenol",N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(O)n1,MSRLSAAVVAIDGPAGTGKSSVSRRLARELGARFLDTGAMYRIVTLAVLRAGADPSDIAAVETIASTVQMSLGYDPDGDSCYLAGEDVSVEIRGDAVTRAVSAVSSVPAVRTRLVELQRTMAEGPGSIVVEGRDIGTVVFPDAPVKIFLTASAETRARRRNAQNVAAGLADDYDGVLADVRRRDHLDSTRAVSPLQAAGDAVIVDTSDMTEAEVVAHLLELVTRRSEAVR,30.0,1.4771212547196624,s^(-1),wildtype,SABIO, +train_WT_idx002788,train,kcat,esmc,5,WT,2788,1.10.3.2,Streptomyces coelicolor,"2,6-dimethoxyphenol",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSRLSAAVVAIDGPAGTGKSSVSRRLARELGARFLDTGAMYRIVTLAVLRAGADPSDIAAVETIASTVQMSLGYDPDGDSCYLAGEDVSVEIRGDAVTRAVSAVSSVPAVRTRLVELQRTMAEGPGSIVVEGRDIGTVVFPDAPVKIFLTASAETRARRRNAQNVAAGLADDYDGVLADVRRRDHLDSTRAVSPLQAAGDAVIVDTSDMTEAEVVAHLLELVTRRSEAVR,12.2,1.0863598306747482,s^(-1),wildtype,SABIO, +train_WT_idx002791,train,kcat,esmc,5,WT,2791,1.10.3.2,Bacillus sp. HR03,syringaldazine,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,MEEKLKKTKIIFVVGGPGSGKGTQCEKIVQKYGYTHLSTGDLLRSEVSSGSARGKKLSEIMEKGQLVPLETVLDMLRDAMVAKVNTSKGFLIDGYPREVQQGEEFERRIGQPTLLLYVDAGPETMTQRLLKRGETSGRVDDNEETIKKRLETYYKATEPVIAFYEKRGIVRKVNAEGSVDSVFSQVCTHLDALK,971.15,2.98728631450231,s^(-1),wildtype,SABIO, +train_WT_idx002792,train,kcat,esmc,5,WT,2792,1.10.3.2,Bacillus sp. HR03,syringaldazine,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,MEEKLKKAKIIFVVGGPGSGKGTQCEKIVHKYGYTHLSTGDLLRAEVSSGSARGKKLSEIMEKGQLVPLETVLDMLRDAMVAKADTSKGFLIDGYPRQVQQGEEFERRIAQPTLLLYVDAGPETMQKRLLKRGETSGRVDDNEETIKKRLETYYKATEPVIAFYEKRGIVRKVNAEGSVDNVFSQVCTHLDALK,17.0,1.2304489213782739,s^(-1),wildtype,SABIO, +train_WT_idx002793,train,kcat,esmc,5,WT,2793,1.10.3.2,Bacillus sp. HR03,syringaldazine,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,MNLVLMGLPGAGKGTQGERIVEDYGIPHISTGDMFRAAMKEETPLGLEAKSYIDKGELVPDEVTIGIVKERLGKDDCERGFLLDGFPRTVAQAEALEEILEEYGKPIDYVINIEVDKDVLMERLTGRRICSVCGTTYHLVFNPPKTPGICDKDGGELYQRADDNEETVSKRLEVNMKQTQPLLDFYSEKGYLANVNGQQDIQDVYADVKDLLGGLKK,0.135,-0.8696662315049939,s^(-1),wildtype,SABIO, +train_WT_idx002794,train,kcat,esmc,5,WT,2794,1.10.3.2,Bacillus sp. HR03,syringaldazine,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MNLVLMGLPGAGKGTQGERIVEDYGIPHISTGDMFRAAMKEETPLGLEAKSYIDKGELVPDEVTIGIVKERLGKDDCERGFLLDGFPRTVAQAEALEEILEEYGKPIDYVINIEVDKDVLMERLTGRRICSVCGTTYHLVFNPPKTPGICDKDGGELYQRADDNEETVSKRLEVNMKQTQPLLDFYSEKGYLANVNGQQDIQDVYADVKDLLGGLKK,0.07333333,-1.1346985936381149,s^(-1),wildtype,SABIO, +train_WT_idx002795,train,kcat,esmc,5,WT,2795,1.10.3.2,Bacillus sp. HR03,syringaldazine,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,MATGGAAADLEDVQTVDLMSELLRRLKCSQKPDKRLIFIGPPGSGKGTQSPVVKDEYCLCHLSTGDMLRAAVASKTPLGVKAKEAMEKGELVSDDLVVGIIDEAMNKPKCQKGFILDGFPRTVTQAEKLDEMLKRRGTEIDKVLNFAIDDAILEERITGRWIHPSSGRSYHTKFAPPKTPGVDDITGEPLIQRKDDNADVLKSRLAAFHSQTQPVIDYYAKKAVLTNIQAEKAPQEVTSEVKKALS,3.65,0.5622928644564748,s^(-1),wildtype,SABIO, +train_WT_idx002797,train,kcat,esmc,5,WT,2797,1.10.3.2,Bacillus sp. HR03,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MTAQRSTTNPVLEPLVAVHREIYPKADLSILQRAYEVADQRHASQLRQSGDPYITHPLAVANILAELGMDTTTLVAALLHDTVEDTGYTLEALTEEFGEEVGHLVDGVTKLDRVVLGSAAEGETIRKMITAMARDPRVLVIKVADRLHNMRTMRFLPPEKQARKARETLEVIAPLAHRLGMASVKWELEDLSFAILHPKKYEEIVRLVAGRAPSRDTYLAKVRAEIVNTLTASKIKATVEGRPKHYWSIYQKMIVKGRDFDDIHDLVGVRILCDEIRDCYAAVGVVHSLWQPMAGRFKDYIAQPRYGVYQSLHTTVVGPEGKPLEVQIRTRDMHRTAEYGIAAHWRYKEAKGRNGVLHPHAAAEIDDMAWMRQLLDWQREAADPGEFLESLRYDLAVQEIFVFTPKGDVITLPTGSTPVDFAYAVHTEVGHRCIGARVNGRLVALERKLENGEVVEVFTSKAPNAGPSRDWQQFVVSPRAKTKIRQWFAKERREEALETGKDAMAREVRRGGLPLQRLVNGESMAAVARELHYADVSALYTAIGEGHVSAKHVVQRLLAELGGIDQAEEELAERSTPATMPRRPRSTDDVGVSVPGAPGVLTKLAKCCTPVPGDVIMGFVTRGGGVSVHRTDCTNAASLQQQAERIIEVLWAPSPSSVFLVAIQVEALDRHRLLSDVTRALADEKVNILSASVTTSGDRVAISRFTFEMGDPKHLGHLLNAVRNVEGVYDVYRVTSAA,24.68,1.392345155361204,s^(-1),wildtype,SABIO, +train_WT_idx002798,train,kcat,esmc,5,WT,2798,1.10.3.2,Bacillus sp. HR03,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MTAQRSTTNPVLEPLVAVHREIYPKADLSILQRAYEVADQRHASQLRQSGDPYITHPLAVANILAELGMDTTTLVAALLHDTVEDTGYTLEALTEEFGEEVGHLVDGVTKLDRVVLGSAAEGETIRKMITAMARDPRVLVIKVADRLHNMRTMRFLPPEKQARKARETLEVIAPLAHRLGMASVKWELEDLSFAILHPKKYEEIVRLVAGRAPSRDTYLAKVRAEIVNTLTASKIKATVEGRPKHYWSIYQKMIVKGRDFDDIHDLVGVRILCDEIRDCYAAVGVVHSLWQPMAGRFKDYIAQPRYGVYQSLHTTVVGPEGKPLEVQIRTRDMHRTAEYGIAAHWRYKEAKGRNGVLHPHAAAEIDDMAWMRQLLDWQREAADPGEFLESLRYDLAVQEIFVFTPKGDVITLPTGSTPVDFAYAVHTEVGHRCIGARVNGRLVALERKLENGEVVEVFTSKAPNAGPSRDWQQFVVSPRAKTKIRQWFAKERREEALETGKDAMAREVRRGGLPLQRLVNGESMAAVARELHYADVSALYTAIGEGHVSAKHVVQRLLAELGGIDQAEEELAERSTPATMPRRPRSTDDVGVSVPGAPGVLTKLAKCCTPVPGDVIMGFVTRGGGVSVHRTDCTNAASLQQQAERIIEVLWAPSPSSVFLVAIQVEALDRHRLLSDVTRALADEKVNILSASVTTSGDRVAISRFTFEMGDPKHLGHLLNAVRNVEGVYDVYRVTSAA,1.34,0.12710479836480765,s^(-1),wildtype,SABIO, +train_WT_idx002799,train,kcat,esmc,5,WT,2799,1.10.3.2,Bacillus sp. HR03,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5ccc(O)nc5=O)O[C@@H]4COP(=O)(O)O[C@H]4[C@@H](O)[C@H](n5cnc6c(N)ncnc65)O[C@@H]4CO[P+](=O)O)[C@@H](O)[C@H]3O)c2[nH]1,MTAQRSTTNPVLEPLVAVHREIYPKADLSILQRAYEVADQRHASQLRQSGDPYITHPLAVANILAELGMDTTTLVAALLHDTVEDTGYTLEALTEEFGEEVGHLVDGVTKLDRVVLGSAAEGETIRKMITAMARDPRVLVIKVADRLHNMRTMRFLPPEKQARKARETLEVIAPLAHRLGMASVKWELEDLSFAILHPKKYEEIVRLVAGRAPSRDTYLAKVRAEIVNTLTASKIKATVEGRPKHYWSIYQKMIVKGRDFDDIHDLVGVRILCDEIRDCYAAVGVVHSLWQPMAGRFKDYIAQPRYGVYQSLHTTVVGPEGKPLEVQIRTRDMHRTAEYGIAAHWRYKEAKGRNGVLHPHAAAEIDDMAWMRQLLDWQREAADPGEFLESLRYDLAVQEIFVFTPKGDVITLPTGSTPVDFAYAVHTEVGHRCIGARVNGRLVALERKLENGEVVEVFTSKAPNAGPSRDWQQFVVSPRAKTKIRQWFAKERREEALETGKDAMAREVRRGGLPLQRLVNGESMAAVARELHYADVSALYTAIGEGHVSAKHVVQRLLAELGGIDQAEEELAERSTPATMPRRPRSTDDVGVSVPGAPGVLTKLAKCCTPVPGDVIMGFVTRGGGVSVHRTDCTNAASLQQQAERIIEVLWAPSPSSVFLVAIQVEALDRHRLLSDVTRALADEKVNILSASVTTSGDRVAISRFTFEMGDPKHLGHLLNAVRNVEGVYDVYRVTSAA,1.46,0.1643528557844371,s^(-1),wildtype,SABIO, +train_WT_idx002801,train,kcat,esmc,5,WT,2801,1.10.3.2,Bacillus sp. HR03,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MKSRIPVVLLACGSFNPITNMHLRMFEVARDHLHQTGMYQVIQGIISPVNDTYGKKDLAASHHRVAMARLALQTSDWIRVDPWESEQAQWMETVKVLRHHHSKLLRSPPQMEGPDHGKALFSTPAAVPELKLLCGADVLKTFQTPNLWKDAHIQEIVEKFGLVCVGRVGHDPKGYIAESPILRMHQHNIHLAKEPVQNEISATYIRRALGQGQSVKYLIPDAVITYIKDHGLYTKGSTWKGKSTQSTEGKTS,0.34,-0.46852108295774486,s^(-1),wildtype,SABIO, +train_WT_idx002802,train,kcat,esmc,5,WT,2802,1.10.3.2,Bacillus sp. HR03,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MTETTKTHVILLACGSFNPITKGHIQMFERARDYLHKTGRFIVIGGIVSPVHDSYGKQGLVSSRHRLIMCQLAVQNSDWIRVDPWECYQDTWQTTCSVLEHHRDLMKRVTGCILSNVNTPSMTPVIGQPQNETPQPIYQNSNVATKPTAAKILGKVGESLSRICCVRPPVERFTFVDENANLGTVMRYEEIELRILLLCGSDLLESFCIPGLWNEADMEVIVGDFGIVVVPRDAADTDRIMNHSSILRKYKNNIMVVKDDINHPMSVVSSTKSRLALQHGDGHVVDYLSQPVIDYILKSQLYINASG,8.8,0.9444826721501687,s^(-1),wildtype,SABIO, +train_WT_idx002803,train,kcat,esmc,5,WT,2803,1.10.3.2,Bacillus sp. HR03,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c1,MTETTKTHVILLACGSFNPITKGHIQMFERARDYLHKTGRFIVIGGIVSPVHDSYGKQGLVSSRHRLIMCQLAVQNSDWIRVDPWECYQDTWQTTCSVLEHHRDLMKRVTGCILSNVNTPSMTPVIGQPQNETPQPIYQNSNVATKPTAAKILGKVGESLSRICCVRPPVERFTFVDENANLGTVMRYEEIELRILLLCGSDLLESFCIPGLWNEADMEVIVGDFGIVVVPRDAADTDRIMNHSSILRKYKNNIMVVKDDINHPMSVVSSTKSRLALQHGDGHVVDYLSQPVIDYILKSQLYINASG,31.3,1.4955443375464486,s^(-1),wildtype,SABIO, +train_WT_idx002804,train,kcat,esmc,5,WT,2804,1.10.3.2,Bacillus sp. HR03,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MENSEKTEVVLLACGSFNPITNMHLRLFELAKDYMNGTGRYTVVKGIISPVGDAYKKKGLIPAYHRVIMAELATKNSKWVEVDTWESLQKEWKETLKVLRHHQEKLEASDCDHQQNSPTLERPGRKRKWTETQDSSQKKSLEPKTKAVPKVKLLCGADLLESFAVPNLWKSEDITQIVANYGLICVTRAGNDAQKFIYESDVLWKHRSNIHVVNEWIANDISSTKIRRALRRGQSIRYLVPDLVQEYIEKHNLYSSESEDRNAGVILAPLQRNTAEAKT,53.9,1.7315887651867388,s^(-1),wildtype,SABIO, +train_WT_idx002805,train,kcat,esmc,5,WT,2805,1.10.3.2,Bacillus sp. HR03,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c1,MENSEKTEVVLLACGSFNPITNMHLRLFELAKDYMNGTGRYTVVKGIISPVGDAYKKKGLIPAYHRVIMAELATKNSKWVEVDTWESLQKEWKETLKVLRHHQEKLEASDCDHQQNSPTLERPGRKRKWTETQDSSQKKSLEPKTKAVPKVKLLCGADLLESFAVPNLWKSEDITQIVANYGLICVTRAGNDAQKFIYESDVLWKHRSNIHVVNEWIANDISSTKIRRALRRGQSIRYLVPDLVQEYIEKHNLYSSESEDRNAGVILAPLQRNTAEAKT,53.8,1.730782275666389,s^(-1),wildtype,SABIO, +train_WT_idx002806,train,kcat,esmc,5,WT,2806,1.10.3.2,Bacillus sp. HR03,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",O=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1,MTETTKTHVILLACGSFNPITKGHIQMFERARDYLHKTGRFIVIGGIVSPVHDSYGKQGLVSSRHRLIMCQLAVQNSDWIRVDPWECYQDTWQTTCSVLEHHRDLMKRVTGCILSNVNTPSMTPVIGQPQNETPQPIYQNSNVATKPTAAKILGKVGESLSRICCVRPPVERFTFVDENANLGTVMRYEEIELRILLLCGSDLLESFCIPGLWNEADMEVIVGDFGIVVVPRDAADTDRIMNHSSILRKYKNNIMVVKDDINHPMSVVSSTKSRLALQHGDGHVVDYLSQPVIDYILKSQLYINASG,6.9,0.8388490907372553,s^(-1),wildtype,SABIO, +train_WT_idx002807,train,kcat,esmc,5,WT,2807,1.10.3.2,Bacillus sp. HR03,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKSRIPVVLLACGSFNPITNMHLRMFEVARDHLHQTGMYQVIQGIISPVNDTYGKKDLAASHHRVAMARLALQTSDWIRVDPWESEQAQWMETVKVLRHHHSKLLRSPPQMEGPDHGKALFSTPAAVPELKLLCGADVLKTFQTPNLWKDAHIQEIVEKFGLVCVGRVGHDPKGYIAESPILRMHQHNIHLAKEPVQNEISATYIRRALGQGQSVKYLIPDAVITYIKDHGLYTKGSTWKGKSTQSTEGKTS,7.2,0.8573324964312685,s^(-1),wildtype,SABIO, +train_WT_idx002809,train,kcat,esmc,5,WT,2809,1.10.3.2,Bacillus sp. HR03,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",O=P([O-])([O-])OP(=O)([O-])[O-],MKSRIPVVLLACGSFNPITNMHLRMFEVARDHLHQTGMYQVIQGIISPVNDTYGKKDLAASHHRVAMARLALQTSDWIRVDPWESEQAQWMETVKVLRHHHSKLLRSPPQMEGPDHGKALFSTPAAVPELKLLCGADVLKTFQTPNLWKDAHIQEIVEKFGLVCVGRVGHDPKGYIAESPILRMHQHNIHLAKEPVQNEISATYIRRALGQGQSVKYLIPDAVITYIKDHGLYTKGSTWKGKSTQSTEGKTS,2.5,0.3979400086720376,s^(-1),wildtype,SABIO, +train_WT_idx002810,train,kcat,esmc,5,WT,2810,1.10.3.2,Bacillus sp. HR03,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",O=P([O-])([O-])OP(=O)([O-])[O-],MTETTKTHVILLACGSFNPITKGHIQMFERARDYLHKTGRFIVIGGIVSPVHDSYGKQGLVSSRHRLIMCQLAVQNSDWIRVDPWECYQDTWQTTCSVLEHHRDLMKRVTGCILSNVNTPSMTPVIGQPQNETPQPIYQNSNVATKPTAAKILGKVGESLSRICCVRPPVERFTFVDENANLGTVMRYEEIELRILLLCGSDLLESFCIPGLWNEADMEVIVGDFGIVVVPRDAADTDRIMNHSSILRKYKNNIMVVKDDINHPMSVVSSTKSRLALQHGDGHVVDYLSQPVIDYILKSQLYINASG,8.8,0.9444826721501687,s^(-1),wildtype,SABIO, +train_WT_idx002811,train,kcat,esmc,5,WT,2811,1.10.3.2,Bacillus sp. HR03,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",O=P([O-])([O-])OP(=O)([O-])[O-],MENSEKTEVVLLACGSFNPITNMHLRLFELAKDYMNGTGRYTVVKGIISPVGDAYKKKGLIPAYHRVIMAELATKNSKWVEVDTWESLQKEWKETLKVLRHHQEKLEASDCDHQQNSPTLERPGRKRKWTETQDSSQKKSLEPKTKAVPKVKLLCGADLLESFAVPNLWKSEDITQIVANYGLICVTRAGNDAQKFIYESDVLWKHRSNIHVVNEWIANDISSTKIRRALRRGQSIRYLVPDLVQEYIEKHNLYSSESEDRNAGVILAPLQRNTAEAKT,53.9,1.7315887651867388,s^(-1),wildtype,SABIO, +train_WT_idx002812,train,kcat,esmc,5,WT,2812,1.10.3.2,Bacillus sp. HR03,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]2O)c1,MGFTTGREFHPALRMRAKYNAKYLGTKSEREKYFHLAYNKHTQFLRYQEQIMSKTKEKKVGVIFGKFYPVHTGHINMIYEAFSKVDELHVIVCSDTVRDLKLFYDSKMKRMPTVQDRLRWMQQIFKYQKNQIFIHHLVEDGIPSYPNGWQSWSEAVKTLFHEKHFEPSIVFSSEPQDKAPYEKYLGLEVSLVDPDRTFFNVSATKIRTTPFQYWKFIPKEARPFFAKTVAILGGESSGKSVLVNKLAAVFNTTSAWEYGREFVFEKLGGDEQAMQYSDYPQMALGHQRYIDYAVRHSHKIAFIDTDFITTQAFCIQYEGKAHPFLDSMIKEYPFDVTILLKNNTEWVDDGLRSLGSQKQRQQFQQLLKKLLDKYKVPYIEIESPSYLDRYNQVKAVIEKVLNEEEISELQNTTFPIKGTSQ,0.92,-0.036212172654444715,s^(-1),wildtype,SABIO, +train_WT_idx002813,train,kcat,esmc,5,WT,2813,1.10.3.2,Bacillus sp. HR03,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",O=P(O)(O)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1O,MTQFNPVDHPHRRYNPLTGQWILVSPHRAKRPWQGAQETPAKQVLPAHDPDCFLCAGNVRVTGDKNPDYTGTYVFTNDFAALMSDTPDAPESHDPLMRCQSARGTSRVICFSPDHSKTLPELSVAALTEIVKTWQEQTAELGKTYPWVQVFENKGAAMGCSNPHPHGQIWANSFLPNEAEREDRLQKEYFAEQKSPMLVDYVQRELADGSRTVVETEHWLAVVPYWAAWPFETLLLPKAHVLRITDLTDAQRSDLALALKKLTSRYDNLFQCSFPYSMGWHGAPFNGEENQHWQLHAHFYPPLLRSATVRKFMVGYEMLAETQRDLTAEQAAERLRAVSDIHFRESGV,421.0,2.6242820958356683,s^(-1),wildtype,SABIO, +train_WT_idx002814,train,kcat,esmc,5,WT,2814,1.10.3.2,Bacillus sp. HR03,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",O=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1,MKSRIPVVLLACGSFNPITNMHLRMFEVARDHLHQTGMYQVIQGIISPVNDTYGKKDLAASHHRVAMARLALQTSDWIRVDPWESEQAQWMETVKVLRHHHSKLLRSPPQMEGPDHGKALFSTPAAVPELKLLCGADVLKTFQTPNLWKDAHIQEIVEKFGLVCVGRVGHDPKGYIAESPILRMHQHNIHLAKEPVQNEISATYIRRALGQGQSVKYLIPDAVITYIKDHGLYTKGSTWKGKSTQSTEGKTS,3.8,0.5797835966168101,s^(-1),wildtype,SABIO, +train_WT_idx002815,train,kcat,esmc,5,WT,2815,1.10.3.2,Bacillus sp. HR03,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MPFPVTTQGSQQTQPPQKHYGITSPISLAAPKETDCLLTQKLVETLKPFGVFEEEEELQRRILILGKLNNLVKEWIREISESKNLPQSVIENVGGKIFTFGSYRLGVHTKGADIDALCVAPRHVDRSDFFTSFYDKLKLQEEVKDLRAVEEAFVPVIKLCFDGIEIDILFARLALQTIPEDLDLRDDSLLKNLDIRCIRSLNGCRVTDEILHLVPNIDNFRLTLRAIKLWAKRHNIYSNILGFLGGVSWAMLVARTCQLYPNAIASTLVHKFFLVFSKWEWPNPVLLKQPEECNLNLPVWDPRVNPSDRYHLMPIITPAYPQQNSTYNVSVSTRMVMVEEFKQGLAITDEILLSKAEWSKLFEAPNFFQKYKHYIVLLASAPTEKQRLEWVGLVESKIRILVGSLEKNEFITLAHVNPQSFPAPKENPDKEEFRTMWVIGLVFKKTENSENLSVDLTYDIQSFTDTVYRQAINSKMFEVDMKIAAMHVKRKQLHQLLPSHVLQKKKKHSTEGVKLTPLNDSSLDLSMDSDNSMSVPSPTSAMKTSPLNSSGSSQGRNSPAPAVTAASVTNIQATEVSLPQINSSESSGGTSSESIPQTATQPAISSPPKPTVSRVVSSTRLVNPPPRPSGNAAAKIPNPIVGVKRTSSPHKEESPKKTKTEEDETSEDANCLALSGHDKTETKEQLDTETSTTQSETIQTATSLLASQKTSSTDLSDIPALPANPIPVIKNSIKLRLNR,0.235,-0.6289321377282637,s^(-1),wildtype,SABIO, +train_WT_idx002817,train,kcat,esmc,5,WT,2817,1.10.3.2,Bacillus pumilus,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MGWDLGTRLFQRQEQRSRLSRIWLEKTRVFLEGSTRTPALPHCLFWLLQVPSTQDPLFPGYGPQCPVDLAGPPCLRPLFGGLGGYWRALQRGREGRTMTSRASELSPGRSVTAGIIIVGDEILKGHTQDTNTFFLCRTLRSLGVQVCRVSVVPDEVATIAAEVTSFSNRFTHVLTAGGIGPTHDDVTFEAVAQAFGDELKPHPKLEAATKALGGEGWEKLSLVPSSARLHYGTDPCTGQPFRFPLVSVRNVYLFPGIPELLRRVLEGMKGLFQNPAVQFHSKELYVAADEASIAPILAEAQAHFGRRLGLGSYPDWGSNYYQVKLTLDSEEEGPLEECLAYLTARLPQGSLVPYMPNAVEQASEAVYKLAESGSSLGKKVAGALQTIETSLAQYSLTQLCVGFNGGKDCTALLHLFHAAVQRKLPDVPNPLQILYIRSISPFPELEQFLQDTIKRYNLQMLEAEGSMKQALGELQARHPQLEAVLMGTRRTDPYSCSLCPFSPTDPGWPAFMRINPLLDWTYRDIWDFLRQLFVPYCILYDRGYTSLGSRENTVRNPALKCLSPGGHPTYRPAYLLENEEEERNSRT,0.005255,-2.279427279635739,s^(-1),wildtype,SABIO, +train_WT_idx002818,train,kcat,esmc,5,WT,2818,1.10.3.2,Bacillus pumilus,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MTDTKQLFIEAGQSQLFHNWESLSRKDQEELLSNLEQISSKRSPAKLLEDCQNAIKFSLANSSKDTGVEISPLPPTSYESLIGNSKKENEYWRLGLEAIGKGEVAVILMAGGQGTRLGSSQPKGCYDIGLPSKKSLFQIQAEKLIRLQDMVKDKKVEIPWYIMTSGPTRAATEAYFQEHNYFGLNKEQITFFNQGTLPAFDLTGKHFLMKDPVNLSQSPDGNGGLYRAIKENKLNEDFDRRGIKHVYMYCVDNVLSKIADPVFIGFAIKHGFELATKAVRKRDAHESVGLIATKNEKPCVIEYSEISNELAEAKDKDGLLKLRAGNIVNHYYLVDLLKRDLDQWCENMPYHIAKKKIPAYDSVTGKYTKPTEPNGIKLEQFIFDVFDTVPLNKFGCLEVDRCKEFSPLKNGPGSKNDNPETSRLAYLKLGTSWLEDAGAIVKDGVLVEVSSKLSYAGENLSQFKGKVFDRSGIVLEK,15.41967,1.1880750793755996,s^(-1),wildtype,SABIO, +train_WT_idx002819,train,kcat,esmc,5,WT,2819,1.10.3.2,Bacillus pumilus,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MLNNAMSVVILAAGKGTRMYSDLPKVLHTLAGKAMVQHVIDAANELGAAHVHLVYGHGGDLLKQALKDDNLNWVLQAEQLGTGHAMQQAAPFFADDEDILMLYGDVPLISVETLQRLRDAKPQGGIGLLTVKLDDPTGYGRITRENGKVTGIVEHKDATDEQRQIQEINTGILIANGADMKRWLAKLTNNNAQGEYYITDIIALAYQEGREIVAVHPQRLSEVEGVNNRLQLSRLERVYQSEQAEKLLLAGVMLRDPARFDLRGTLTHGRDVEIDTNVIIEGNVTLGHRVKIGTGCVIKNSVIGDDCEISPYTVVEDANLAAACTIGPFARLRPGAELLEGAHVGNFVEMKKARLGKGSKAGHLTYLGDAEIGDNVNIGAGTITCNYDGANKFKTIIGDDVFVGSDTQLVAPVTVGKGATIAAGTTVTRNVGENALAISRVPQTQKEGWRRPVKKK,290.0,2.462397997898956,s^(-1),wildtype,SABIO, +train_WT_idx002820,train,kcat,esmc,5,WT,2820,1.10.3.2,Bacillus pumilus,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",CC(O)=N[C@H]1C(OP(=O)(O)O)O[C@H](CO)[C@@H](O)[C@@H]1O,MLNNAMSVVILAAGKGTRMYSDLPKVLHTLAGKAMVQHVIDAANELGAAHVHLVYGHGGDLLKQALKDDNLNWVLQAEQLGTGHAMQQAAPFFADDEDILMLYGDVPLISVETLQRLRDAKPQGGIGLLTVKLDDPTGYGRITRENGKVTGIVEHKDATDEQRQIQEINTGILIANGADMKRWLAKLTNNNAQGEYYITDIIALAYQEGREIVAVHPQRLSEVEGVNNRLQLSRLERVYQSEQAEKLLLAGVMLRDPARFDLRGTLTHGRDVEIDTNVIIEGNVTLGHRVKIGTGCVIKNSVIGDDCEISPYTVVEDANLAAACTIGPFARLRPGAELLEGAHVGNFVEMKKARLGKGSKAGHLTYLGDAEIGDNVNIGAGTITCNYDGANKFKTIIGDDVFVGSDTQLVAPVTVGKGATIAAGTTVTRNVGENALAISRVPQTQKEGWRRPVKKK,177.0,2.247973266361807,s^(-1),wildtype,SABIO, +train_WT_idx002821,train,kcat,esmc,5,WT,2821,1.10.3.2,Bacillus pumilus,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,MLNNAMSVVILAAGKGTRMYSDLPKVLHTLAGKAMVQHVIDAANELGAAHVHLVYGHGGDLLKQALKDDNLNWVLQAEQLGTGHAMQQAAPFFADDEDILMLYGDVPLISVETLQRLRDAKPQGGIGLLTVKLDDPTGYGRITRENGKVTGIVEHKDATDEQRQIQEINTGILIANGADMKRWLAKLTNNNAQGEYYITDIIALAYQEGREIVAVHPQRLSEVEGVNNRLQLSRLERVYQSEQAEKLLLAGVMLRDPARFDLRGTLTHGRDVEIDTNVIIEGNVTLGHRVKIGTGCVIKNSVIGDDCEISPYTVVEDANLAAACTIGPFARLRPGAELLEGAHVGNFVEMKKARLGKGSKAGHLTYLGDAEIGDNVNIGAGTITCNYDGANKFKTIIGDDVFVGSDTQLVAPVTVGKGATIAAGTTVTRNVGENALAISRVPQTQKEGWRRPVKKK,0.2,-0.6989700043360187,s^(-1),wildtype,SABIO, +train_WT_idx002822,train,kcat,esmc,5,WT,2822,1.10.3.2,Bacillus pumilus,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)nc1O,MKGIILSGGSGTRLYPLTKVVSKQLLPVYDKPMVYYPLSVLMLAGIKDILIISTPEDTPRFEQLLGGGSELGISLSYAVQSSPDGLAQAFIIGEEFIGDDNVALVLGDNIFYGHGFTELLQRAANRKSGATIFGYNVKDPQRFGVVEFDEKGKVISIEEKPEEPKSSYAVTGLYFYDNRVVDIAKNITPSARGELEITDVNKAYLELGELHVELLGRGFAWLDTGTHESLLQASQFIETIEKRQSLKVACLEEIAYRMGYISREQLIKLAEPLMKNEYGQYLMNLAHRSKDLVTVE,8.9,0.9493900066449128,s^(-1),wildtype,SABIO, +train_WT_idx002823,train,kcat,esmc,5,WT,2823,1.10.3.2,Bacillus pumilus,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,MKGIILSGGSGTRLYPLTKVVSKQLLPVYDKPMVYYPLSVLMLAGIKDILIISTPEDTPRFEQLLGGGSELGISLSYAVQSSPDGLAQAFIIGEEFIGDDNVALVLGDNIFYGHGFTELLQRAANRKSGATIFGYNVKDPQRFGVVEFDEKGKVISIEEKPEEPKSSYAVTGLYFYDNRVVDIAKNITPSARGELEITDVNKAYLELGELHVELLGRGFAWLDTGTHESLLQASQFIETIEKRQSLKVACLEEIAYRMGYISREQLIKLAEPLMKNEYGQYLMNLAHRSKDLVTVE,13.0,1.1139433523068367,s^(-1),wildtype,SABIO, +train_WT_idx002826,train,kcat,esmc,5,WT,2826,1.10.3.2,Bacillus pumilus,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,MDMALASKASPPPWNATAAEQPIPKRDKAAANDSTYLNPQAHDSVLGIILGGGAGTRLYPLTKKRAKPAVPLGANYRLIDIPVSNCLNSNISKIYVLTQFNSASLNRHLSRAYGSNIGGYKNEGFVEVLAAQQSPDNPNWFQGTADAVRQYLWLFEEHNVMEFLILAGDHLYRMDYEKFIQAHRETNADITVAALPMDEKRATAFGLMKIDEEGRIIEFAEKPKGEQLKAMMVDTTILGLDDVRAKEMPYIASMGIYVFSKDVMLQLLREQFPEANDFGSEVIPGATSIGKRVQAYLYDGYWEDIGTIAAFYNANLGITKKPIPDFSFYDRFAPIYTQPRHLPPSKVLDADVTDSVIGEGCVIKNCKINHSVVGLRSCISEGAIIEDSLLMGADYYETEADKKLLAEKGGIPIGIGKNSCIRRAIIDKNARIGDNVKILNADNVQEAAMETDGYFIKGGIVTVIKDALLPSGTVI,62.085,1.7929866854564411,s^(-1),wildtype,SABIO, +train_WT_idx002827,train,kcat,esmc,5,WT,2827,1.10.3.2,Bacillus pumilus,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MAASIGALKSSPSSNNCINERRNDSTRAVSSRNLSFSSSHLAGDKLMPVSSLRSQGVRFNVRRSPMIVSPKAVSDSQNSQTCLDPDASRSVLGIILGGGAGTRLYPLTKKRAKPAVPLGANYRLIDIPVSNCLNSNISKIYVLTQFNSASLNRHLSRAYASNMGGYKNEGFVEVLAAQQSPENPDWFQGTADAVRQYLWLFEEHTVLEYLILAGDHLYRMDYEKFIQAHRETDADITVAALPMDEKRATAFGLMKIDEEGRIIEFAEKPQGEQLQAMKVDTTILGLDDKRAKEMPFIASMGIYVISKDVMLNLLRDKFPGANDFGSEVIPGATSLGMRVQAYLYDGYWEDIGTIEAFYNANLGITKKPVPDFSFYDRSAPIYTQPRYLPPSKMLDADVTDSVIGEGCVIKNCKIHHSVVGLRSCISEGAIIEDSLLMGADYYETDADRKLLAAKGSVPIGIGKNCHIKRAIIDKNARIGDNVKIINKDNVQEAARETDGYFIKSGIVTVIKDALIPSGIII,169.0,2.2278867046136734,s^(-1),wildtype,SABIO, +train_WT_idx002828,train,kcat,esmc,5,WT,2828,1.10.3.2,Bacillus pumilus,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MQFALALDTNSGPHQIRSCEGDGIDRLEKLSIGGRKQEKALRNRCFGGRVAATTQCILTSDACPETLHSQTQSSRKNYADANRVSAIILGGGTGSQLFPLTSTRATPAVPVGGCYRLIDIPMSNCFNSGINKIFVMSQFNSTSLNRHIHRTYLEGGINFADGSVQVLAATQMPEEPAGWFQGTADSIRKFIWVLEDYYSHKSIDNIVILSGDQLYRMNYMELVQKHVEDDADITISCAPVDESRASKNGLVKIDHTGRVLQFFEKPKGADLNSMRVETNFLSYAIDDAQKYPYLASMGIYVFKKDALLDLLKSKYTQLHDFGSEILPRAVLDHSVQACIFTGYWEDVGTIKSFFDANLALTEQPSKFDFYDPKTPFFTAPRCLPPTQLDKCKMKYAFISDGCLLRECNIEHSVIGVCSRVSSGCELKDSVMMGADTYETEEEASKLLLAGKVPVGIGRNTKIRNCIIDMNARIGKNVVITNSKGIQEADHPEEGYYIRSGIVVILKNATINDGSVI,169.0,2.2278867046136734,s^(-1),wildtype,SABIO, +train_WT_idx002830,train,kcat,esmc,5,WT,2830,1.10.3.2,Pseudomonas sp.,cu2+,O=C(O)C(O)COP(=O)(O)O,MQFALALDTNSGPHQIRSCEGDGIDRLEKLSIGGRKQEKALRNRCFGGRVAATTQCILTSDACPETLHSQTQSSRKNYADANRVSAIILGGGTGSQLFPLTSTRATPAVPVGGCYRLIDIPMSNCFNSGINKIFVMSQFNSTSLNRHIHRTYLEGGINFADGSVQVLAATQMPEEPAGWFQGTADSIRKFIWVLEDYYSHKSIDNIVILSGDQLYRMNYMELVQKHVEDDADITISCAPVDESRASKNGLVKIDHTGRVLQFFEKPKGADLNSMRVETNFLSYAIDDAQKYPYLASMGIYVFKKDALLDLLKSKYTQLHDFGSEILPRAVLDHSVQACIFTGYWEDVGTIKSFFDANLALTEQPSKFDFYDPKTPFFTAPRCLPPTQLDKCKMKYAFISDGCLLRECNIEHSVIGVCSRVSSGCELKDSVMMGADTYETEEEASKLLLAGKVPVGIGRNTKIRNCIIDMNARIGKNVVITNSKGIQEADHPEEGYYIRSGIVVILKNATINDGSVI,151.5,2.180412632838324,s^(-1),wildtype,SABIO, +train_WT_idx002831,train,kcat,esmc,5,WT,2831,1.10.3.2,Pseudomonas sp.,syringaldazine,O=P(O)(O)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,MAASIGALKSSPSSNNCINERRNDSTRAVSSRNLSFSSSHLAGDKLMPVSSLRSQGVRFNVRRSPMIVSPKAVSDSQNSQTCLDPDASRSVLGIILGGGAGTRLYPLTKKRAKPAVPLGANYRLIDIPVSNCLNSNISKIYVLTQFNSASLNRHLSRAYASNMGGYKNEGFVEVLAAQQSPENPDWFQGTADAVRQYLWLFEEHTVLEYLILAGDHLYRMDYEKFIQAHRETDADITVAALPMDEKRATAFGLMKIDEEGRIIEFAEKPQGEQLQAMKVDTTILGLDDKRAKEMPFIASMGIYVISKDVMLNLLRDKFPGANDFGSEVIPGATSLGMRVQAYLYDGYWEDIGTIEAFYNANLGITKKPVPDFSFYDRSAPIYTQPRYLPPSKMLDADVTDSVIGEGCVIKNCKIHHSVVGLRSCISEGAIIEDSLLMGADYYETDADRKLLAAKGSVPIGIGKNCHIKRAIIDKNARIGDNVKIINKDNVQEAARETDGYFIKSGIVTVIKDALIPSGIII,158.0,2.1986570869544226,s^(-1),wildtype,SABIO, +train_WT_idx002832,train,kcat,esmc,5,WT,2832,1.10.3.2,Pseudomonas sp.,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",O=C(O)C(O)COP(=O)(O)O,MDMALASKASPPPWNATAAEQPIPKRDKAAANDSTYLNPQAHDSVLGIILGGGAGTRLYPLTKKRAKPAVPLGANYRLIDIPVSNCLNSNISKIYVLTQFNSASLNRHLSRAYGSNIGGYKNEGFVEVLAAQQSPDNPNWFQGTADAVRQYLWLFEEHNVMEFLILAGDHLYRMDYEKFIQAHRETNADITVAALPMDEKRATAFGLMKIDEEGRIIEFAEKPKGEQLKAMMVDTTILGLDDVRAKEMPYIASMGIYVFSKDVMLQLLREQFPEANDFGSEVIPGATSIGKRVQAYLYDGYWEDIGTIAAFYNANLGITKKPIPDFSFYDRFAPIYTQPRHLPPSKVLDADVTDSVIGEGCVIKNCKINHSVVGLRSCISEGAIIEDSLLMGADYYETEADKKLLAEKGGIPIGIGKNSCIRRAIIDKNARIGDNVKILNADNVQEAAMETDGYFIKGGIVTVIKDALLPSGTVI,98.0,1.9912260756924949,s^(-1),wildtype,SABIO, +train_WT_idx002833,train,kcat,esmc,5,WT,2833,1.10.3.2,Bacillus pumilus,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",O=P([O-])([O-])OP(=O)([O-])[O-],MAVFRSGLLVLTTPLASLAPRLASILTSAARLVNHTLYVHLQPGMSLEGPAQPQSSPVQATFEVLDFITHLYAGADVHRHLDVRILLTNIRTKSTFLPPLPTSVQNLAHPPEVVLTDFQTLDGSQYNPVKQQLVRYATSCYSCCPRLASVLLYSDYGIGEVPVEPLDVPLPSTIRPASPVAGSPKQPVRGYYRGAVGGTFDRLHNAHKVLLSVACILAQEQLVVGVADKDLLKSKLLPELLQPYTERVEHLSEFLVDIKPSLTFDVIPLLDPYGPAGSDPSLEFLVVSEETYRGGMAINRFRLENDLEELALYQIQLLKDLRHTENEEDKVSSSSFRQRMLGNLLRPPYERPELPTCLYVIGLTGISGSGKSSIAQRLKGLGAFVIDSDHLGHRAYAPGGPAYQPVVEAFGTDILHKDGIINRKVLGSRVFGNKKQLKILTDIMWPIIAKLAREEMDRAVAEGKRVCVIDAAVLLEAGWQNLVHEVWTAVIPETEAVRRIVERDGLSEAAAQSRLQSQMSGQQLVEQSHVVLSTLWEPHITQRQVEKAWALLQKRIPKTHQALD,26.5,1.423245873936808,s^(-1),wildtype,SABIO, +train_WT_idx002834,train,kcat,esmc,5,WT,2834,1.10.3.2,Bacillus pumilus,guaiacol,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)[C@@H](O)C(O)=NCCC(O)=NCCS,MAAPEDSKMSPANSFGAVVLGGTFDRLHDGHRMFLKAAAELARDRIVVGVCDGPMLTKKQFSDMIQPIEERMRNVETYVKSIKPELVVQAEPITDPYGPSIVDENLEAIVVSKETLPGGLSVNRKRAERGLSQLKIEVVEIVSDGSSGNKISSSTLRKMEAEKASKQKQPAEEKAS,3.4,0.5314789170422551,s^(-1),wildtype,SABIO, +train_WT_idx002835,train,kcat,esmc,5,WT,2835,1.10.3.2,Thermus thermophilus,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",O=P([O-])([O-])OP(=O)([O-])[O-],MQKRAIYPGTFDPITNGHIDIVTRATQMFDHVILAIAASPSKKPMFTLEERVALAQQATAHLGNVEVVGFSDLMANFARNQHATVLIRGLRAVADFEYEMQLAHMNRHLMPELESVFLMPSKEWSFISSSLVKEVARHQGDVTHFLPENVHQALMAKLA,3.3,0.5185139398778875,s^(-1),wildtype,SABIO, +train_WT_idx002836,train,kcat,esmc,5,WT,2836,1.10.3.2,Thermus thermophilus,guaiacol,Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1,MDPPRASHLSPRKKRPRQTGALMASSPQDIKFQDLVVFILEKKMGTTRRAFLMELARRKGFRVENELSDSVTHIVAENNSGSDVLEWLQAQKVQVSSQPELLDVSWLIECIRAGKPVEMTGKHQLVVRRDYSDSTNPGPPKTPPIAVQKISQYACQRRTTLNNCNQIFTDAFDILAENCEFRENEDSCVTFMRAASVLKSLPFTIISMKDTEGIPCLGSKVKGIIEEIIEDGESSEVKAVLNDERYQSFKLFTSVFGVGLKTSEKWFRMGFRTLSKVRSDKSLKFTRMQKAGFLYYEDLVSCVTRAEAEAVSVLVKEAVWAFLPDAFVTMTGGFRRGKKMGHDVDFLITSPGSTEDEEQLLQKVMNLWEKKGLLLYYDLVESTFEKLRLPSRKVDALDHFQKCFLIFKLPRQRVDSDQSSWQEGKTWKAIRVDLVLCPYERRAFALLGWTGSRQFERDLRRYATHERKMILDNHALYDKTKRIFLKAESEEEIFAHLGLDYIEPWERNA,32000.0,4.505149978319906,s^(-1),wildtype,SABIO, +train_WT_idx002837,train,kcat,esmc,5,WT,2837,1.10.3.2,Thermus thermophilus,4-methylcatechol,O=C(O)C(=O)C[C@@H](O)[C@@H](O)[C@H](O)[C@H](O)CO,MSFVVIIPARYASTRLPGKPLVDINGKPMIVHVLERARESGAERIIVATDHEDVARAVEAAGGEVCMTRADHQSGTERLAEVVEKCAFSDDTVIVNVQGDEPMIPATIIRQVADNLAQRQVGMATLAVPIHNAEEAFNPNAVKVVLDAEGYALYFSRATIPWDRDRFAEGLETVGDNFLRHLGIYGYRAGFIRRYVNWQPSPLEHIEMLEQLRVLWYGEKIHVAVAQEVPGTGVDTPEDLERVRAEMR,11.555,1.0627699498151282,s^(-1),wildtype,SABIO, +train_WT_idx002838,train,kcat,esmc,5,WT,2838,1.10.3.2,Thermus thermophilus,"1,2,3-trihydroxybenzene",N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MSFVVIIPARYASTRLPGKPLVDINGKPMIVHVLERARESGAERIIVATDHEDVARAVEAAGGEVCMTRADHQSGTERLAEVVEKCAFSDDTVIVNVQGDEPMIPATIIRQVADNLAQRQVGMATLAVPIHNAEEAFNPNAVKVVLDAEGYALYFSRATIPWDRDRFAEGLETVGDNFLRHLGIYGYRAGFIRRYVNWQPSPLEHIEMLEQLRVLWYGEKIHVAVAQEVPGTGVDTPEDLERVRAEMR,21.9,1.3404441148401183,s^(-1),wildtype,SABIO, +train_WT_idx002840,train,kcat,esmc,5,WT,2840,1.10.3.2,Streptomyces sviceus,"2,6-dimethoxyphenol",N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MDQIRLTHLRQLEAESIHIIREVAAEFSNPVMLYSIGKDSSVMLHLARKAFYPGTLPFPLLHVDTGWKFREMYEFRDRTAKAYGCELLVHKNPEGVAMGINPFVHGSAKHTDIMKTEGLKQALNKYGFDAAFGGARRDEEKSRAKERIYSFRDRFHRWDPKNQRPELWHNYNGQINKGESIRVFPLSNWTEQDIWQYIWLENIDIVPLYLAAERPVLERDGMLMMIDDNRIDLQPGEVIKKRMVRFRTLGCWPLTGAVESNAQTLPEIIEEMLVSTTSERQGRVIDRDQAGSMELKKRQGYF,2.1,0.3222192947339193,s^(-1),wildtype,SABIO, +train_WT_idx002841,train,kcat,esmc,5,WT,2841,1.10.3.2,Streptomyces sviceus,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",O=P([O-])([O-])OP(=O)([O-])[O-],MNTALAQQIANEGGVEAWMIAQQHKSLLRFLTCGSVDDGKSTLIGRLLHDTRQIYEDQLSSLHNDSKRHGTQGEKLDLALLVDGLQAEREQGITIDVAYRYFSTEKRKFIIADTPGHEQYTRNMATGASTCELAILLIDARKGVLDQTRRHSFISTLLGIKHLVVAINKMDLVDYSEETFTRIREDYLTFAGQLPGNLDIRFVPLSALEGDNVASQSESMPWYSGPTLLEVLETVEIQRVVDAQPMRFPVQYVNRPNLDFRGYAGTLASGRVEVGQRVKVLPSGVESNVARIVTFDGDREEAFAGEAITLVLTDEIDISRGDLLLAADEALPAVQSASVDVVWMAEQPLSPGQSYDIKIAGKKTRARVDGIRYQVDINNLTQREVENLPLNGIGLVDLTFDEPLVLDRYQQNPVTGGLIFIDRLSNVTVGAGMVHEPVSQATAAPSEFSAFELELNALVRRHFPHWGARDLLGDK,0.33,-0.4814860601221125,s^(-1),wildtype,SABIO, +train_WT_idx002842,train,kcat,esmc,5,WT,2842,1.10.3.2,Bacillus licheniformis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",O=P([O-])([O-])OP(=O)([O-])[O-],MDQIRLTHLRQLEAESIHIIREVAAEFSNPVMLYSIGKDSSVMLHLARKAFYPGTLPFPLLHVDTGWKFREMYEFRDRTAKAYGCELLVHKNPEGVAMGINPFVHGSAKHTDIMKTEGLKQALNKYGFDAAFGGARRDEEKSRAKERIYSFRDRFHRWDPKNQRPELWHNYNGQINKGESIRVFPLSNWTEQDIWQYIWLENIDIVPLYLAAERPVLERDGMLMMIDDNRIDLQPGEVIKKRMVRFRTLGCWPLTGAVESNAQTLPEIIEEMLVSTTSERQGRVIDRDQAGSMELKKRQGYF,0.33,-0.4814860601221125,s^(-1),wildtype,SABIO, +train_WT_idx002843,train,kcat,esmc,5,WT,2843,1.10.3.2,Bacillus licheniformis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](O)[C@H]1O,MNTALAQQIANEGGVEAWMIAQQHKSLLRFLTCGSVDDGKSTLIGRLLHDTRQIYEDQLSSLHNDSKRHGTQGEKLDLALLVDGLQAEREQGITIDVAYRYFSTEKRKFIIADTPGHEQYTRNMATGASTCELAILLIDARKGVLDQTRRHSFISTLLGIKHLVVAINKMDLVDYSEETFTRIREDYLTFAGQLPGNLDIRFVPLSALEGDNVASQSESMPWYSGPTLLEVLETVEIQRVVDAQPMRFPVQYVNRPNLDFRGYAGTLASGRVEVGQRVKVLPSGVESNVARIVTFDGDREEAFAGEAITLVLTDEIDISRGDLLLAADEALPAVQSASVDVVWMAEQPLSPGQSYDIKIAGKKTRARVDGIRYQVDINNLTQREVENLPLNGIGLVDLTFDEPLVLDRYQQNPVTGGLIFIDRLSNVTVGAGMVHEPVSQATAAPSEFSAFELELNALVRRHFPHWGARDLLGDK,0.6,-0.22184874961635637,s^(-1),wildtype,SABIO, +train_WT_idx002844,train,kcat,esmc,5,WT,2844,1.10.3.2,Bacillus licheniformis,"2,6-dimethoxyphenol",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](O)[C@H]1O,MDQIRLTHLRQLEAESIHIIREVAAEFSNPVMLYSIGKDSSVMLHLARKAFYPGTLPFPLLHVDTGWKFREMYEFRDRTAKAYGCELLVHKNPEGVAMGINPFVHGSAKHTDIMKTEGLKQALNKYGFDAAFGGARRDEEKSRAKERIYSFRDRFHRWDPKNQRPELWHNYNGQINKGESIRVFPLSNWTEQDIWQYIWLENIDIVPLYLAAERPVLERDGMLMMIDDNRIDLQPGEVIKKRMVRFRTLGCWPLTGAVESNAQTLPEIIEEMLVSTTSERQGRVIDRDQAGSMELKKRQGYF,0.6,-0.22184874961635637,s^(-1),wildtype,SABIO, +train_WT_idx002845,train,kcat,esmc,5,WT,2845,1.10.3.2,Streptomyces cyaneus,"2,6-dimethoxyphenol",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MANAPHGGVLKDLLARDAPRQAELAAEAESLPAVTLTERQLCDLELIMNGGFSPLEGFMNQADYDRVCEDNRLADGNVFSMPITLDASQEVIDEKKLQAASRITLRDFRDDRNLAILTIDDIYRPDKTKEAKLVFGGDPEHPAIVYLNNTVKEFYIGGKIEAVNKLNHYDYVALRYTPAELRVHFDKLGWSRVVAFQTRNPMHRAHRELTVRAARSRQANVLIHPVVGLTKPGDIDHFTRVRAYQALLPRYPNGMAVLGLLGLAMRMGGPREAIWHAIIRKNHGATHFIVGRDHAGPGSNSKGEDFYGPYDAQHAVEKYKDELGIEVVEFQMVTYLPDTDEYRPVDQVPAGVKTLNISGTELRRRLRSAHIPEWFSYPEVVKILRESNPPRATQGFTIFLTGYMNSGKDAIARALQVTLNQQGGRSVSLLLGDTVRHELSSELGFTREDRHTNIQRIAFVATELTRAGAAVIAAPIAPYEESRKFARDAVSQAGSFFLVHVATPLEHCEQSDKRGIYAAARRGEIKGFTGVDDPYETPEKADLVVDFSKQSVRSIVHEIILVLESQGFLERQ,1.8,0.25527250510330607,s^(-1),wildtype,SABIO, +train_WT_idx002846,train,kcat,esmc,5,WT,2846,1.10.3.2,Bacillus pumilus,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](O)[C@H]1O,MANAPHGGVLKDLLARDAPRQAELAAEAESLPAVTLTERQLCDLELIMNGGFSPLEGFMNQADYDRVCEDNRLADGNVFSMPITLDASQEVIDEKKLQAASRITLRDFRDDRNLAILTIDDIYRPDKTKEAKLVFGGDPEHPAIVYLNNTVKEFYIGGKIEAVNKLNHYDYVALRYTPAELRVHFDKLGWSRVVAFQTRNPMHRAHRELTVRAARSRQANVLIHPVVGLTKPGDIDHFTRVRAYQALLPRYPNGMAVLGLLGLAMRMGGPREAIWHAIIRKNHGATHFIVGRDHAGPGSNSKGEDFYGPYDAQHAVEKYKDELGIEVVEFQMVTYLPDTDEYRPVDQVPAGVKTLNISGTELRRRLRSAHIPEWFSYPEVVKILRESNPPRATQGFTIFLTGYMNSGKDAIARALQVTLNQQGGRSVSLLLGDTVRHELSSELGFTREDRHTNIQRIAFVATELTRAGAAVIAAPIAPYEESRKFARDAVSQAGSFFLVHVATPLEHCEQSDKRGIYAAARRGEIKGFTGVDDPYETPEKADLVVDFSKQSVRSIVHEIILVLESQGFLERQ,46.6,1.6683859166900001,s^(-1),wildtype,SABIO, +train_WT_idx002847,train,kcat,esmc,5,WT,2847,1.10.3.2,Rhodococcus erythropolis,"2,6-dimethoxyphenol",[Mo].[O-].[O-].[O].[O],MANAPHGGVLKDLLARDAPRQAELAAEAESLPAVTLTERQLCDLELIMNGGFSPLEGFMNQADYDRVCEDNRLADGNVFSMPITLDASQEVIDEKKLQAASRITLRDFRDDRNLAILTIDDIYRPDKTKEAKLVFGGDPEHPAIVYLNNTVKEFYIGGKIEAVNKLNHYDYVALRYTPAELRVHFDKLGWSRVVAFQTRNPMHRAHRELTVRAARSRQANVLIHPVVGLTKPGDIDHFTRVRAYQALLPRYPNGMAVLGLLGLAMRMGGPREAIWHAIIRKNHGATHFIVGRDHAGPGSNSKGEDFYGPYDAQHAVEKYKDELGIEVVEFQMVTYLPDTDEYRPVDQVPAGVKTLNISGTELRRRLRSAHIPEWFSYPEVVKILRESNPPRATQGFTIFLTGYMNSGKDAIARALQVTLNQQGGRSVSLLLGDTVRHELSSELGFTREDRHTNIQRIAFVATELTRAGAAVIAAPIAPYEESRKFARDAVSQAGSFFLVHVATPLEHCEQSDKRGIYAAARRGEIKGFTGVDDPYETPEKADLVVDFSKQSVRSIVHEIILVLESQGFLERQ,13.7,1.1367205671564067,s^(-1),wildtype,SABIO, +train_WT_idx002848,train,kcat,esmc,5,WT,2848,1.10.3.2,Escherichia coli,"2,6-dimethoxyphenol",O=S(=O)([O-])[O-],MSGIKKQKTENQQKSTNVVYQAHHVSRNKRGQVVGTRGGFRGCTVWLTGLSGAGKTTISFALEEYLVSHAIPCYSLDGDNVRHGLNRNLGFSPGDREENIRRIAEVAKLFADAGLVCITSFISPFAKDRENARKIHESAGLPFFEIFVDAPLNICESRDVKGLYKRARAGEIKGFTGIDSDYEKPETPERVLKTNLSTVSDCVHQVVELLQEQNIVPYTIIKDIHELFVPENKLDHVRAEAETLPSLSITKLDLQWVQVLSEGWATPLKGFMREKEYLQVMHFDTLLDDGVINMSIPIVLPVSAEDKTRLEGCSKFVLAHGGRRVAILRDAEFYEHRKEERCSRVWGTTCTKHPHIKMVMESGDWLVGGDLQVLEKIRWNDGLDQYRLTPLELKQKCKEMNADAVFAFQLRNPVHNGHALLMQDTRRRLLERGYKHPVLLLHPLGGWTKDDDVPLDWRMKQHAAVLEEGVLDPKSTIVAIFPSPMLYAGPTEVQWHCRSRMIAGANFYIVGRDPAGMPHPETKKDLYEPTHGGKVLSMAPGLTSVEIIPFRVAAYNKAKKAMDFYDPARHNEFDFISGTRMRKLAREGENPPDGFMAPKAWKVLTDYYRSLEKN,0.33,-0.4814860601221125,s^(-1),wildtype,SABIO, +train_WT_idx002849,train,kcat,esmc,5,WT,2849,1.10.3.2,Escherichia coli,"2,6-dimethoxyphenol",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MEIPGSLCKKVKLSNNAQNWGMQRATNVTYQAHHVSRNKRGQVVGTRGGFRGCTVWLTGLSGAGKTTVSMALEEYLVCHGIPCYTLDGDNIRQGLNKNLGFSPEDREENVRRIAEVAKLFADAGLVCITSFISPYTQDRNNARQIHEGASLPFFEVFVDAPLHVCEQRDVKGLYKKARAGEIKGFTGIDSEYEKPEAPELVLKTDSCDVNDCVQQVVELLQERDIVPVDASYEVKELYVPENKLHLAKTDAETLPALKINKVDMQWVQVLAEGWATPLNGFMREREYLQCLHFDCLLDGGVINLSVPIVLTATHEDKERLDGCTAFALMYEGRRVAILRNPEFFEHRKEERCARQWGTTCKNHPYIKMVMEQGDWLIGGDLQVLDRVYWNDGLDQYRLTPTELKQKFKDMNADAVFAFQLRNPVHNGHALLMQDTHKQLLERGYRRPVLLLHPLGGWTKDDDVPLMWRMKQHAAVLEEGVLNPETTVVAIFPSPMMYAGPTEVQWHCRARMVAGANFYIVGRDPAGMPHPETGKDLYEPSHGAKVLTMAPGLITLEIVPFRVAAYNKKKKRMDYYDSEHHEDFEFISGTRMRKLAREGQKPPEGFMAPKAWTVLTEYYKSLEKA,0.019,-1.7212463990471711,s^(-1),wildtype,SABIO, +train_WT_idx002850,train,kcat,esmc,5,WT,2850,1.10.3.2,Escherichia coli,"2,6-dimethoxyphenol",N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MNKNKNIGIILAGGVGSRMGLGYPKQFSKIAGKTALEHTLAIFQEHKEIDEIIIVSERTSYRRIEDIVSKLDFSKVNRIIFGGKERSDSTLSAITALQDEPENTKLIIHDAVRPLLATEIISECIAKLDKYNAVDVAIPAVDTIVHVNNDTQEIIKIPKRAEYYQGQTPQAFKLGTLKKAYDIYTQGGIEGTCDCSIVLKTLPEERVGIVSGSETNIKLTRPVDLFIADKLFQSRSHFSLRNITSIDRLYDMKDQVLVVIGGSYGIGAHIIDIAKKFGIKTYSLSRSNGVDVGDVKSIEKAFAEIYAKEHKIDHIVNTAAVLNHKTLVSMSYEEILTSINVNYTGMINAVITAYPYLKQTHGSFLGFTSSSYTRGRPFYAIYSSAKAAVVNLTQAISEEWLPDNIKINCVNPERTKTPMRTKAFGIEPEGTLLDAKTVAFASLVVLASRETGNIIDVVLKDEEYITNILADLYK,13.0,1.1139433523068367,s^(-1),wildtype,SABIO, +train_WT_idx002851,train,kcat,esmc,5,WT,2851,1.10.3.2,Escherichia coli,"2,6-dimethoxyphenol",O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MNTLPEQYANTALPTLPGQPQNPCVWPRDELTVGGIKAHIDTFQRWLGDAFDNGISAEQLIEARTEFIDQLLQRLWIEAGFSQIADLALVAVGGYGRGELHPLSDVDLLILSRKKLPDDQAQKVGELLTLLWDVKLEVGHSVRTLEECMLEGLSDLTVATNLIESRLLIGDVALFLELQKHIFSEGFWPSDKFYAAKVEEQNQRHQRYHGTSYNLEPDIKSSPGGLRDIHTLQWVARRHFGATSLDEMVGFGFLTSAERAELNECLHILWRIRFALHLVVSRYDNRLLFDRQLSVAQRLNYSGEGNEPVERMMKDYFRVTRRVSELNQMLLQLFDEAILALPADEKPRPIDDEFQLRGTLIDLRDETLFMRQPEAILRMFYTMVHNSAITGIYSTTLRQLRHARRHLQQPLCNIPEARKLFLSILRHPGAVRRGLLPMHRHSVLGAYMPQWSHIVGQMQFDLFHAYTVDEHTIRVMLKLESFASEETRQRHPLCVDVWPRLPSTELIFIAALFHDIAKGRGGDHSILGAQDVVHFAELHGLNSRETQLVAWLVRQHLLMSVTAQRRDIQDPEVIKQFAEEVQTENRLRYLVCLTVADICATNETLWNSWKQSLLRELYFATEKQLRRGMQNTPDMRERVRHHQLQALALLRMDNIDEEALHQIWSRCRANYFVRHSPNQLAWHARHLLQHDLSKPLVLLSPQATRGGTEIFIWSPDRPYLFAAVCAELDRRNLSVHDAQIFTTRDGMAMDTFIVLEPDGNPLSADRHEVIRFGLEQVLTQSSWQPPQPRRQPAKLRHFTVETEVTFLPTHTDRKSFLELIALDQPGLLARVGKIFADLGISLHGARITTIGERVEDLFIIATADRRALNNELQQEVHQRLTEALNPNDKG,2.283333,0.3585692533721042,s^(-1),wildtype,SABIO, +train_WT_idx002852,train,kcat,esmc,5,WT,2852,1.10.3.2,Escherichia coli,"2,6-dimethoxyphenol",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MNTLPEQYANTALPTLPGQPQNPCVWPRDELTVGGIKAHIDTFQRWLGDAFDNGISAEQLIEARTEFIDQLLQRLWIEAGFSQIADLALVAVGGYGRGELHPLSDVDLLILSRKKLPDDQAQKVGELLTLLWDVKLEVGHSVRTLEECMLEGLSDLTVATNLIESRLLIGDVALFLELQKHIFSEGFWPSDKFYAAKVEEQNQRHQRYHGTSYNLEPDIKSSPGGLRDIHTLQWVARRHFGATSLDEMVGFGFLTSAERAELNECLHILWRIRFALHLVVSRYDNRLLFDRQLSVAQRLNYSGEGNEPVERMMKDYFRVTRRVSELNQMLLQLFDEAILALPADEKPRPIDDEFQLRGTLIDLRDETLFMRQPEAILRMFYTMVHNSAITGIYSTTLRQLRHARRHLQQPLCNIPEARKLFLSILRHPGAVRRGLLPMHRHSVLGAYMPQWSHIVGQMQFDLFHAYTVDEHTIRVMLKLESFASEETRQRHPLCVDVWPRLPSTELIFIAALFHDIAKGRGGDHSILGAQDVVHFAELHGLNSRETQLVAWLVRQHLLMSVTAQRRDIQDPEVIKQFAEEVQTENRLRYLVCLTVADICATNETLWNSWKQSLLRELYFATEKQLRRGMQNTPDMRERVRHHQLQALALLRMDNIDEEALHQIWSRCRANYFVRHSPNQLAWHARHLLQHDLSKPLVLLSPQATRGGTEIFIWSPDRPYLFAAVCAELDRRNLSVHDAQIFTTRDGMAMDTFIVLEPDGNPLSADRHEVIRFGLEQVLTQSSWQPPQPRRQPAKLRHFTVETEVTFLPTHTDRKSFLELIALDQPGLLARVGKIFADLGISLHGARITTIGERVEDLFIIATADRRALNNELQQEVHQRLTEALNPNDKG,2.283333,0.3585692533721042,s^(-1),wildtype,SABIO, +train_WT_idx002853,train,kcat,esmc,5,WT,2853,1.10.3.2,Escherichia coli,"2,6-dimethoxyphenol",O=P([O-])([O-])OP(=O)([O-])[O-],MNTLPEQYANTALPTLPGQPQNPCVWPRDELTVGGIKAHIDTFQRWLGDAFDNGISAEQLIEARTEFIDQLLQRLWIEAGFSQIADLALVAVGGYGRGELHPLSDVDLLILSRKKLPDDQAQKVGELLTLLWDVKLEVGHSVRTLEECMLEGLSDLTVATNLIESRLLIGDVALFLELQKHIFSEGFWPSDKFYAAKVEEQNQRHQRYHGTSYNLEPDIKSSPGGLRDIHTLQWVARRHFGATSLDEMVGFGFLTSAERAELNECLHILWRIRFALHLVVSRYDNRLLFDRQLSVAQRLNYSGEGNEPVERMMKDYFRVTRRVSELNQMLLQLFDEAILALPADEKPRPIDDEFQLRGTLIDLRDETLFMRQPEAILRMFYTMVHNSAITGIYSTTLRQLRHARRHLQQPLCNIPEARKLFLSILRHPGAVRRGLLPMHRHSVLGAYMPQWSHIVGQMQFDLFHAYTVDEHTIRVMLKLESFASEETRQRHPLCVDVWPRLPSTELIFIAALFHDIAKGRGGDHSILGAQDVVHFAELHGLNSRETQLVAWLVRQHLLMSVTAQRRDIQDPEVIKQFAEEVQTENRLRYLVCLTVADICATNETLWNSWKQSLLRELYFATEKQLRRGMQNTPDMRERVRHHQLQALALLRMDNIDEEALHQIWSRCRANYFVRHSPNQLAWHARHLLQHDLSKPLVLLSPQATRGGTEIFIWSPDRPYLFAAVCAELDRRNLSVHDAQIFTTRDGMAMDTFIVLEPDGNPLSADRHEVIRFGLEQVLTQSSWQPPQPRRQPAKLRHFTVETEVTFLPTHTDRKSFLELIALDQPGLLARVGKIFADLGISLHGARITTIGERVEDLFIIATADRRALNNELQQEVHQRLTEALNPNDKG,2.283333,0.3585692533721042,s^(-1),wildtype,SABIO, +train_WT_idx002854,train,kcat,esmc,5,WT,2854,1.10.3.2,Escherichia coli,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",[Mg+2],MNTLPEQYANTALPTLPGQPQNPCVWPRDELTVGGIKAHIDTFQRWLGDAFDNGISAEQLIEARTEFIDQLLQRLWIEAGFSQIADLALVAVGGYGRGELHPLSDVDLLILSRKKLPDDQAQKVGELLTLLWDVKLEVGHSVRTLEECMLEGLSDLTVATNLIESRLLIGDVALFLELQKHIFSEGFWPSDKFYAAKVEEQNQRHQRYHGTSYNLEPDIKSSPGGLRDIHTLQWVARRHFGATSLDEMVGFGFLTSAERAELNECLHILWRIRFALHLVVSRYDNRLLFDRQLSVAQRLNYSGEGNEPVERMMKDYFRVTRRVSELNQMLLQLFDEAILALPADEKPRPIDDEFQLRGTLIDLRDETLFMRQPEAILRMFYTMVHNSAITGIYSTTLRQLRHARRHLQQPLCNIPEARKLFLSILRHPGAVRRGLLPMHRHSVLGAYMPQWSHIVGQMQFDLFHAYTVDEHTIRVMLKLESFASEETRQRHPLCVDVWPRLPSTELIFIAALFHDIAKGRGGDHSILGAQDVVHFAELHGLNSRETQLVAWLVRQHLLMSVTAQRRDIQDPEVIKQFAEEVQTENRLRYLVCLTVADICATNETLWNSWKQSLLRELYFATEKQLRRGMQNTPDMRERVRHHQLQALALLRMDNIDEEALHQIWSRCRANYFVRHSPNQLAWHARHLLQHDLSKPLVLLSPQATRGGTEIFIWSPDRPYLFAAVCAELDRRNLSVHDAQIFTTRDGMAMDTFIVLEPDGNPLSADRHEVIRFGLEQVLTQSSWQPPQPRRQPAKLRHFTVETEVTFLPTHTDRKSFLELIALDQPGLLARVGKIFADLGISLHGARITTIGERVEDLFIIATADRRALNNELQQEVHQRLTEALNPNDKG,2.283333,0.3585692533721042,s^(-1),wildtype,SABIO, +train_WT_idx002855,train,kcat,esmc,5,WT,2855,1.10.3.2,Escherichia coli,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MNTLPEQYANTALPTLPGQPQNPCVWPRDELTVGGIKAHIDTFQRWLGDAFDNGISAEQLIEARTEFIDQLLQRLWIEAGFSQIADLALVAVGGYGRGELHPLSDVDLLILSRKKLPDDQAQKVGELLTLLWDVKLEVGHSVRTLEECMLEGLSDLTVATNLIESRLLIGDVALFLELQKHIFSEGFWPSDKFYAAKVEEQNQRHQRYHGTSYNLEPDIKSSPGGLRDIHTLQWVARRHFGATSLDEMVGFGFLTSAERAELNECLHILWRIRFALHLVVSRYDNRLLFDRQLSVAQRLNYSGEGNEPVERMMKDYFRVTRRVSELNQMLLQLFDEAILALPADEKPRPIDDEFQLRGTLIDLRDETLFMRQPEAILRMFYTMVHNSAITGIYSTTLRQLRHARRHLQQPLCNIPEARKLFLSILRHPGAVRRGLLPMHRHSVLGAYMPQWSHIVGQMQFDLFHAYTVDEHTIRVMLKLESFASEETRQRHPLCVDVWPRLPSTELIFIAALFHDIAKGRGGDHSILGAQDVVHFAELHGLNSRETQLVAWLVRQHLLMSVTAQRRDIQDPEVIKQFAEEVQTENRLRYLVCLTVADICATNETLWNSWKQSLLRELYFATEKQLRRGMQNTPDMRERVRHHQLQALALLRMDNIDEEALHQIWSRCRANYFVRHSPNQLAWHARHLLQHDLSKPLVLLSPQATRGGTEIFIWSPDRPYLFAAVCAELDRRNLSVHDAQIFTTRDGMAMDTFIVLEPDGNPLSADRHEVIRFGLEQVLTQSSWQPPQPRRQPAKLRHFTVETEVTFLPTHTDRKSFLELIALDQPGLLARVGKIFADLGISLHGARITTIGERVEDLFIIATADRRALNNELQQEVHQRLTEALNPNDKG,2.283333,0.3585692533721042,s^(-1),wildtype,SABIO, +train_WT_idx002857,train,kcat,esmc,5,WT,2857,1.10.3.2,Escherichia coli,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",C[C@](O)(CO)[C@H](O)COP(=O)(O)O,MATTHLDVCAVVPAAGFGRRMQTECPKQYLSIGNQTILEHSVHALLAHPRVKRVVIAISPGDSRFAQLPLANHPRITVVDGGEERADSVLAGLKAAGDAQWVLVHDAARPCLHQDDLARLLALSETSRTGGILAAPVRDTMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGATITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT,51.25,1.709693869727792,s^(-1),wildtype,SABIO, +train_WT_idx002858,train,kcat,esmc,5,WT,2858,1.10.3.2,Escherichia coli,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",C[C@](O)(CO)[C@H](O)COP(=O)(O)O,MATTHLDVCAVVPAAGFGRRMQTECPKQYLSIGNQTILEHSVHALLAHPRVKRVVIAISPGDSRFAQLPLANHPQITVVDGGDERADSVLAGLKAAGDAQWVLVHDAARPCLHQDDLARLLALSETSRTGGILAAPVRDTMKRAEPGKNAIAHTVDRNGLWHALTPQFFPRELLHDCLTRALNEGATITDEASALEYCGFHPQLVEGRADNIKVTRPEDLALAEFYLTRTIHQENT,51.25,1.709693869727792,s^(-1),wildtype,SABIO, +train_WT_idx002860,train,kcat,esmc,5,WT,2860,1.10.3.2,Escherichia coli,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",C[C@](O)(CO)[C@H](O)COP(=O)(O)O,MAMLQTNLGFITSPTFLCPKLKVKLNSYLWFSYRSQVQKLDFSKRVNRSYKRDALLLSIKCSSSTGFDNSNVVVKEKSVSVILLAGGQGKRMKMSMPKQYIPLLGQPIALYSFFTFSRMPEVKEIVVVCDPFFRDIFEEYEESIDVDLRFAIPGKERQDSVYSGLQEIDVNSELVCIHDSARPLVNTEDVEKVLKDGSAVGAAVLGVPAKATIKEVNSDSLVVKTLDRKTLWEMQTPQVIKPELLKKGFELVKSEGLEVTDDVSIVEYLKHPVYVSQGSYTNIKVTTPDDLLLAERILSEDS,26.0,1.414973347970818,s^(-1),wildtype,SABIO, +train_WT_idx002861,train,kcat,esmc,5,WT,2861,1.10.3.2,Escherichia coli,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",CC1=C2N=C(C=C3N=C(C(C)=C4N[C@@](C)([C@@H]5N=C1[C@](C)(CCC(O)=NC[C@@H](C)OP(=O)(O)O)[C@H]5CC(=N)O)[C@@](C)(CC(=N)O)[C@@H]4CCC(=N)O)[C@@](C)(CC(=N)O)[C@@H]3CCC([NH-])=O)C(C)(C)[C@@H]2CCC(=N)O.[CH2-][C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.[Co],MDALIMAGGKGTRMGGVEKPLIKLCGRCLIDYVVSPLLKSKVNNIFIATSPNTPKTKEYINSAYKDYKNIVVIDTSGKGYIEDLNECIGYFSEPFLVVSSDLINLKSKIINSIVDYFYCIKAKTPDVEALAVMIPKEKYPNPSIDFNGLVPAGINVVSPKHGYQKEEIMVIDELIFNINTKDDLKLAEMLLKKDGL,4.7,0.6720978579357175,s^(-1),wildtype,SABIO, +train_WT_idx002862,train,kcat,esmc,5,WT,2862,1.10.3.2,Escherichia coli,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MDALIMAGGKGTRMGGVEKPLIKLCGRCLIDYVVSPLLKSKVNNIFIATSPNTPKTKEYINSAYKDYKNIVVIDTSGKGYIEDLNECIGYFSEPFLVVSSDLINLKSKIINSIVDYFYCIKAKTPDVEALAVMIPKEKYPNPSIDFNGLVPAGINVVSPKHGYQKEEIMVIDELIFNINTKDDLKLAEMLLKKDGL,1.8,0.25527250510330607,s^(-1),wildtype,SABIO, +train_WT_idx002863,train,kcat,esmc,5,WT,2863,1.10.3.2,Escherichia coli,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OC4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2[nH]1,MLKIKRVPTVVSNYQKDDGAEDPVGCGRNCLGACCLNGARLPLYACKNLVKSGEKLVISHEAIEPPVAFLESLVLGEWEDRFQRGLFRYDVTACETKVIPGKYGFVAQLNEGRHLKKRPTEFRVDKVLQSFDGSKFNFTKVGQEELLFQFEAGEDAQVQFFPCMPIDPENSPSVVAINVSPIEYGHVLLIPRVLDCLPQRIDHKSLLLAVHMAAEAANPYFRLGYNSLGAFATINHLHFQAYYLAMPFPLEKAPTKKITTTVSGVKISELLSYPVRSLLFEGGSSMQELSDTVSDCCVCLQNNNIPFNILISDCGRQIFLMPQCYAEKQALGEVSPEVLETQVNPAVWEISGHMVLKRKEDYEGASEDNAWRLLAEASLSEERFKEVTALAFEAIGCSNQEEDLEGTIVHQQNSSGNVNQKSNRTHGGPITNGTAAECLVLQ,33.02,1.5187770689267748,s^(-1),wildtype,SABIO, +train_WT_idx002864,train,kcat,esmc,5,WT,2864,1.10.3.2,Escherichia coli,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O)c2[nH]1,MLKIKRVPTVVSNYQKDDGAEDPVGCGRNCLGACCLNGARLPLYACKNLVKSGEKLVISHEAIEPPVAFLESLVLGEWEDRFQRGLFRYDVTACETKVIPGKYGFVAQLNEGRHLKKRPTEFRVDKVLQSFDGSKFNFTKVGQEELLFQFEAGEDAQVQFFPCMPIDPENSPSVVAINVSPIEYGHVLLIPRVLDCLPQRIDHKSLLLAVHMAAEAANPYFRLGYNSLGAFATINHLHFQAYYLAMPFPLEKAPTKKITTTVSGVKISELLSYPVRSLLFEGGSSMQELSDTVSDCCVCLQNNNIPFNILISDCGRQIFLMPQCYAEKQALGEVSPEVLETQVNPAVWEISGHMVLKRKEDYEGASEDNAWRLLAEASLSEERFKEVTALAFEAIGCSNQEEDLEGTIVHQQNSSGNVNQKSNRTHGGPITNGTAAECLVLQ,23.0,1.3617278360175928,s^(-1),wildtype,SABIO, +train_WT_idx002865,train,kcat,esmc,5,WT,2865,1.10.3.2,Escherichia coli,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",O=P(O)(O)OC1O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]1O,MLKIKRVPTVVSNYQKDDGAEDPVGCGRNCLGACCLNGARLPLYACKNLVKSGEKLVISHEAIEPPVAFLESLVLGEWEDRFQRGLFRYDVTACETKVIPGKYGFVAQLNEGRHLKKRPTEFRVDKVLQSFDGSKFNFTKVGQEELLFQFEAGEDAQVQFFPCMPIDPENSPSVVAINVSPIEYGHVLLIPRVLDCLPQRIDHKSLLLAVHMAAEAANPYFRLGYNSLGAFATINHLHFQAYYLAMPFPLEKAPTKKITTTVSGVKISELLSYPVRSLLFEGGSSMQELSDTVSDCCVCLQNNNIPFNILISDCGRQIFLMPQCYAEKQALGEVSPEVLETQVNPAVWEISGHMVLKRKEDYEGASEDNAWRLLAEASLSEERFKEVTALAFEAIGCSNQEEDLEGTIVHQQNSSGNVNQKSNRTHGGPITNGTAAECLVLQ,6.0,0.7781512503836436,s^(-1),wildtype,SABIO, +train_WT_idx002867,train,kcat,esmc,5,WT,2867,1.10.3.2,Geobacillus sp. JS12,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OC4O[C@@H](CO)[C@@H](O)[C@@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)c2[nH]1,MLLKIKRVPTVVSNYQKDETVEEGGCGRNCLSKCCINGARLPLYTCKNLDKSVGENTESPVTFLESLVIGEWEDRFQRGLFRYDVTACETKVIPGKYGFIAQLNEGRHLKKRPTEFRVDKVLQPFDGNKFNFTKVGQEELLFQFKASTNDDDSEIQFLASMPLDADNSPSVVAINVSPIEYGHVLLIPRVLDCLPQRIDHKSLLLALQMAAEADNPYFRLGYNSLGAFATINHLHFQAYYLAMQFPIEKASSLKITTTNNGVKISKLLNYPVRGLLVEGGNTIKDLADTVSDASVCLQNNNIPFNILISDSGKRIFLLPQCYAEKQALGEVSSTLLDTQVNPAVWEMSGHMVLKRKEDYEGASEEKAWRLLAEVSLSEERFREVNTMIFDAIGFSSHEEEEEEELEEQNSMNGGSFTIVHCPSVKEEAVSN,13.0,1.1139433523068367,s^(-1),wildtype,SABIO, +train_WT_idx002868,train,kcat,esmc,5,WT,2868,1.10.3.2,Geobacillus sp. JS12,co2+,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OC4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@@H](O)[C@H]3O)c2[nH]1,MLLKIKRVPTVVSNYQKDETVEEGGCGRNCLSKCCINGARLPLYTCKNLDKSVGENTESPVTFLESLVIGEWEDRFQRGLFRYDVTACETKVIPGKYGFIAQLNEGRHLKKRPTEFRVDKVLQPFDGNKFNFTKVGQEELLFQFKASTNDDDSEIQFLASMPLDADNSPSVVAINVSPIEYGHVLLIPRVLDCLPQRIDHKSLLLALQMAAEADNPYFRLGYNSLGAFATINHLHFQAYYLAMQFPIEKASSLKITTTNNGVKISKLLNYPVRGLLVEGGNTIKDLADTVSDASVCLQNNNIPFNILISDSGKRIFLLPQCYAEKQALGEVSSTLLDTQVNPAVWEMSGHMVLKRKEDYEGASEEKAWRLLAEVSLSEERFREVNTMIFDAIGFSSHEEEEEEELEEQNSMNGGSFTIVHCPSVKEEAVSN,9.9,0.9956351945975499,s^(-1),wildtype,SABIO, +train_WT_idx002869,train,kcat,esmc,5,WT,2869,1.10.3.2,Bacillus sp.,"2,6-dimethoxyphenol",N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MLLKIKRVPTVVSNYQKDETVEEGGCGRNCLSKCCINGARLPLYTCKNLDKSVGENTESPVTFLESLVIGEWEDRFQRGLFRYDVTACETKVIPGKYGFIAQLNEGRHLKKRPTEFRVDKVLQPFDGNKFNFTKVGQEELLFQFKASTNDDDSEIQFLASMPLDADNSPSVVAINVSPIEYGHVLLIPRVLDCLPQRIDHKSLLLALQMAAEADNPYFRLGYNSLGAFATINHLHFQAYYLAMQFPIEKASSLKITTTNNGVKISKLLNYPVRGLLVEGGNTIKDLADTVSDASVCLQNNNIPFNILISDSGKRIFLLPQCYAEKQALGEVSSTLLDTQVNPAVWEMSGHMVLKRKEDYEGASEEKAWRLLAEVSLSEERFREVNTMIFDAIGFSSHEEEEEEELEEQNSMNGGSFTIVHCPSVKEEAVSN,5.8,0.7634279935629373,s^(-1),wildtype,SABIO, +train_WT_idx002870,train,kcat,esmc,5,WT,2870,1.10.3.2,Bacillus sp. HR03,l-dopa,O=P([O-])([O-])[O-],MLKIKRVPTVVSNYQKDDGAEDPVGCGRNCLGACCLNGARLPLYACKNLVKSGEKLVISHEAIEPPVAFLESLVLGEWEDRFQRGLFRYDVTACETKVIPGKYGFVAQLNEGRHLKKRPTEFRVDKVLQSFDGSKFNFTKVGQEELLFQFEAGEDAQVQFFPCMPIDPENSPSVVAINVSPIEYGHVLLIPRVLDCLPQRIDHKSLLLAVHMAAEAANPYFRLGYNSLGAFATINHLHFQAYYLAMPFPLEKAPTKKITTTVSGVKISELLSYPVRSLLFEGGSSMQELSDTVSDCCVCLQNNNIPFNILISDCGRQIFLMPQCYAEKQALGEVSPEVLETQVNPAVWEISGHMVLKRKEDYEGASEDNAWRLLAEASLSEERFKEVTALAFEAIGCSNQEEDLEGTIVHQQNSSGNVNQKSNRTHGGPITNGTAAECLVLQ,2.04,0.3096301674258988,s^(-1),wildtype,SABIO, +train_WT_idx002871,train,kcat,esmc,5,WT,2871,1.10.3.2,Bacillus subtilis,methyl syringate,O=P([O-])([O-])[O-],MLLKIKRVPTVVSNYQKDETVEEGGCGRNCLSKCCINGARLPLYTCKNLDKSVGENTESPVTFLESLVIGEWEDRFQRGLFRYDVTACETKVIPGKYGFIAQLNEGRHLKKRPTEFRVDKVLQPFDGNKFNFTKVGQEELLFQFKASTNDDDSEIQFLASMPLDADNSPSVVAINVSPIEYGHVLLIPRVLDCLPQRIDHKSLLLALQMAAEADNPYFRLGYNSLGAFATINHLHFQAYYLAMQFPIEKASSLKITTTNNGVKISKLLNYPVRGLLVEGGNTIKDLADTVSDASVCLQNNNIPFNILISDSGKRIFLLPQCYAEKQALGEVSSTLLDTQVNPAVWEMSGHMVLKRKEDYEGASEEKAWRLLAEVSLSEERFREVNTMIFDAIGFSSHEEEEEEELEEQNSMNGGSFTIVHCPSVKEEAVSN,2.68,0.42813479402878885,s^(-1),wildtype,SABIO, +train_WT_idx002872,train,kcat,esmc,5,WT,2872,1.10.3.2,Pleurotus ostreatus,guaiacol,N=c1ccn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(O)n1,MKEFYLTVEQIGDSIFERYIDSNGRERTREVEYKPSLFAHCPESQATKYFDIYGKPCTRKLFANMRDASQWIKRMEDIGLEALGMDDFKLAYLSDTYNYEIKYDHTKIRVANFDIEVTSPDGFPEPSQAKHPIDAITHYDSIDDRFYVFDLLNSPYGNVEEWSIEIAAKLQEQGGDEVPSEIIDKIIYMPFDNEKELLMEYLNFWQQKTPVILTGWNVESFDIPYVYNRIKNIFGESTAKRLSPHRKTRVKVIENMYGSREIITLFGISVLDYIDLYKKFSFTNQPSYSLDYISEFELNVGKLKYDGPISKLRESNHQRYISYNIIDVYRVLQIDAKRQFINLSLDMGYYAKIQIQSVFSPIKTWDAIIFNSLKEQNKVIPQGRSHPVQPYPGAFVKEPIPNRYKYVMSFDLTSLYPSIIRQVNISPETIAGTFKVAPLHDYINAVAERPSDVYSCSPNGMMYYKDRDGVVPTEITKVFNQRKEHKGYMLAAQRNGEIIKEALHNPNLSVDEPLDVDYRFDFSDEIKEKIKKLSAKSLNEMLFRAQRTEVAGMTAQINRKLLINSLYGALGNVWFRYYDLRNATAITTFGQMALQWIERKVNEYLNEVCGTEGEAFVLYGDTDSIYVSADKIIDKVGESKFRDTNHWVDFLDKFARERMEPAIDRGFREMCEYMNNKQHLMFMDREAIAGPPLGSKGIGGFWTGKKRYALNVWDMEGTRYAEPKLKIMGLETQKSSTPKAVQKALKECIRRMLQEGEESLQEYFKEFEKEFRQLNYISIASVSSANNIAKYDVGGFPGPKCPFHIRGILTYNRAIKGNIDAPQVVEGEKVYVLPLREGNPFGDKCIAWPSGTEITDLIKDDVLHWMDYTVLLEKTFIKPLEGFTSAAKLDYEKKASLFDMFDF,200.0,2.3010299956639813,s^(-1),wildtype,SABIO, +train_WT_idx002873,train,kcat,esmc,5,WT,2873,1.10.3.2,Pleurotus ostreatus,"2,6-dimethoxyphenol",Cc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O2)c(=O)nc1O,MDPRGILKAFPKRQKIHADASSKVLAKIPRREEGEEAEEWLSSLRAHVVRTGIGRARAELFEKQIVQHGGQLCPAQGPGVTHIVVDEGMDYERALRLLRLPQLPPGAQLVKSAWLSLCLQERRLVDVAGFSIFIPSRYLDHPQPSKAEQDASIPPGTHEALLQTALSPPPPPTRPVSPPQKAKEAPNTQAQPISDDEASDGEETQVSAADLEALISGHYPTSLEGDCEPSPAPAVLDKWVCAQPSSQKATNHNLHITEKLEVLAKAYSVQGDKWRALGYAKAINALKSFHKPVTSYQEACSIPGIGKRMAEKIIEILESGHLRKLDHISESVPVLELFSNIWGAGTKTAQMWYQQGFRSLEDIRSQASLTTQQAIGLKHYSDFLERMPREEATEIEQTVQKAAQAFNSGLLCVACGSYRRGKATCGDVDVLITHPDGRSHRGIFSRLLDSLRQEGFLTDDLVSQEENGQQQKYLGVCRLPGPGRRHRRLDIIVVPYSEFACALLYFTGSAHFNRSMRALAKTKGMSLSEHALSTAVVRNTHGCKVGPGRVLPTPTEKDVFRLLGLPYREPAERDW,0.016,-1.7958800173440752,s^(-1),wildtype,SABIO, +train_WT_idx002874,train,kcat,esmc,5,WT,2874,1.10.3.2,Pleurotus ostreatus,"2,6-dimethoxyphenol",[Mg+2],MDPRGILKAFPKRQKIHADASSKVLAKIPRREEGEEAEEWLSSLRAHVVRTGIGRARAELFEKQIVQHGGQLCPAQGPGVTHIVVDEGMDYERALRLLRLPQLPPGAQLVKSAWLSLCLQERRLVDVAGFSIFIPSRYLDHPQPSKAEQDASIPPGTHEALLQTALSPPPPPTRPVSPPQKAKEAPNTQAQPISDDEASDGEETQVSAADLEALISGHYPTSLEGDCEPSPAPAVLDKWVCAQPSSQKATNHNLHITEKLEVLAKAYSVQGDKWRALGYAKAINALKSFHKPVTSYQEACSIPGIGKRMAEKIIEILESGHLRKLDHISESVPVLELFSNIWGAGTKTAQMWYQQGFRSLEDIRSQASLTTQQAIGLKHYSDFLERMPREEATEIEQTVQKAAQAFNSGLLCVACGSYRRGKATCGDVDVLITHPDGRSHRGIFSRLLDSLRQEGFLTDDLVSQEENGQQQKYLGVCRLPGPGRRHRRLDIIVVPYSEFACALLYFTGSAHFNRSMRALAKTKGMSLSEHALSTAVVRNTHGCKVGPGRVLPTPTEKDVFRLLGLPYREPAERDW,0.006,-2.2218487496163566,s^(-1),wildtype,SABIO, +train_WT_idx002875,train,kcat,esmc,5,WT,2875,1.10.3.2,Pleurotus ostreatus,syringaldazine,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MSAIDCIITAAGLSSRMGQWKMMLPWEQGTILDTSIKNALQFCSRIILVTGYRGNELHERYANQSNITIIHNPDYAQGLLTSVKAAVPAVQTEHCFLTHGDMPTLTIDIFRKIWSLRNDGAILPLHNGIPGHPILVSKPCLMQAIQRPNVTNMRQALLMGDHYSVEIENAEIILDIDTPDDFITAKERYTEI,0.003,-2.5228787452803374,s^(-1),wildtype,SABIO, +train_WT_idx002876,train,kcat,esmc,5,WT,2876,1.10.3.2,Pleurotus ostreatus,syringaldazine,N=c1nc([O-])c2c([nH]1)N[C@@H]1O[C@H](COP(=O)([O-])[O-])C([S-])=C(S)[C@@H]1N2.[Mo+2].[O].[O],MNLMTTITGVVLAGGKARRMGGVDKGLLELNGKPLWQHVADALMTQLSHVVVNANRHQEIYQASGLKVIEDSLADYPGPLAGMLSVMQQEAGEWFLFCPCDTPYIPPDLAARLNHQRKDAPVVWVHDGERDHPTIALVNRAIEPLLLEYLQAGERRVMVFMRLAGGHAVDFSDHKDAFVNVNTPEELARWQEKR,0.004833333,-2.3157532824360323,s^(-1),wildtype,SABIO, +train_WT_idx002877,train,kcat,esmc,5,WT,2877,1.10.3.2,Pleurotus ostreatus,"2,6-dimethoxyphenol",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MGNGESQLSSVPAQKLGWFIQEYLKPYEECQTLIDEMVNTICDVLQEPEQFPLVQGVAIGGSYGRKTVLRGNSDGTLVLFFSDLKQFQDQKRSQRDILDKTGDKLKFCLFTKWLKNNFEIQKSLDGFTIQVFTKNQRISFEVLAAFNALSLNDNPSPWIYRELKRSLDKTNASPGEFAVCFTELQQKFFDNRPGKLKDLILLIKHWHQQCQKKIKDLPSLSPYALELLTVYAWEQGCRKDNFDIAEGVRTVLELIKCQEKLCIYWMVNYNFEDETIRNILLHQLQSARPVILDPVDPTNNVSGDKICWQWLKKEAQTWLTSPNLDNELPAPSWNVLPAPLFTTPGHLLDKFIKEFLQPNKCFLEQIDSAVNIIRTFLKENCFRQSTAKIQIVRGGSTAKGTALKTGSDADLVVFHNSLKSYTSQKNERHKIVKEIHEQLKAFWREKEEELEVSFEPPKWKAPRVLSFSLKSKVLNESVSFDVLPAFNALGQLSSGSTPSPEVYAGLIDLYKSSDLPGGEFSTCFTVLQRNFIRSRPTKLKDLIRLVKHWYKECERKLKPKGSLPPKYALELLTIYAWEQGSGVPDFDTAEGFRTVLELVTQYQQLCIFWKVNYNFEDETVRKFLLSQLQKTRPVILDPAEPTGDVGGGDRWCWHLLAKEAKEWLSSPCFKDGTGNPIPPWKVPTMQTPGSCGARIHPIVNEMFSSRSHRILNNNSKRNF,6.0,0.7781512503836436,s^(-1),wildtype,SABIO, +train_WT_idx002878,train,kcat,esmc,5,WT,2878,1.10.3.2,Pleurotus ostreatus,syringaldazine,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@@H](O)[C@H]1O,MGNGESQLSSVPAQKLGWFIQEYLKPYEECQTLIDEMVNTICDVLQEPEQFPLVQGVAIGGSYGRKTVLRGNSDGTLVLFFSDLKQFQDQKRSQRDILDKTGDKLKFCLFTKWLKNNFEIQKSLDGFTIQVFTKNQRISFEVLAAFNALSLNDNPSPWIYRELKRSLDKTNASPGEFAVCFTELQQKFFDNRPGKLKDLILLIKHWHQQCQKKIKDLPSLSPYALELLTVYAWEQGCRKDNFDIAEGVRTVLELIKCQEKLCIYWMVNYNFEDETIRNILLHQLQSARPVILDPVDPTNNVSGDKICWQWLKKEAQTWLTSPNLDNELPAPSWNVLPAPLFTTPGHLLDKFIKEFLQPNKCFLEQIDSAVNIIRTFLKENCFRQSTAKIQIVRGGSTAKGTALKTGSDADLVVFHNSLKSYTSQKNERHKIVKEIHEQLKAFWREKEEELEVSFEPPKWKAPRVLSFSLKSKVLNESVSFDVLPAFNALGQLSSGSTPSPEVYAGLIDLYKSSDLPGGEFSTCFTVLQRNFIRSRPTKLKDLIRLVKHWYKECERKLKPKGSLPPKYALELLTIYAWEQGSGVPDFDTAEGFRTVLELVTQYQQLCIFWKVNYNFEDETVRKFLLSQLQKTRPVILDPAEPTGDVGGGDRWCWHLLAKEAKEWLSSPCFKDGTGNPIPPWKVPTMQTPGSCGARIHPIVNEMFSSRSHRILNNNSKRNF,2.0,0.3010299956639812,s^(-1),wildtype,SABIO, +train_WT_idx002879,train,kcat,esmc,5,WT,2879,1.10.3.2,Trametes sp. C30,syringaldazine,O=P(O)(O)OCC(O)COP(=O)(O)OCC(O)CO,MSLVVDTNKRKQKGKSFYTEEQKKVMIENTVIKCILKSLKNNLGSLELLISIDSEHQFLEDYQLFLKLKERRSGTESEFPLQNTGSLEYKTEINAHVLPMPVEMGQTYDFYVEFRKKYEDAEQEPLLKRLSAEVNSIERAFHVDQTTELLILPYTTDKGNFSIKVKREAKIIRFDQIEISSEEISITGYAGYLSSENQYRIKNLNLILKKGGETPIEEKFPIKLERKTHGLENMRADGFVPELYDFEVKVPLKEIPFSNEKRYVYRLFMEYICNDDEGTDIQFNSTALVLGDRKNKLKGLVSIIKTNNAPVRYEVFKKKKKQTLGIRVNDYSLKTRMKYFIKGKKKRLVSKIKKITKMRNKLITKTYKSLFMMASRMPVKRKTVIFESFNGKQYSCNPRAIYEYMRENHPEYKMYWSVNKQYSAPFDEKGIPYINRLSLKWLFAMARAEYWVVNSRLPLWIPKPSHTTYLQTWHGTPLKRLAMDMEEVHMPGTNTKKYKRNFIKEASNWDYLISPNGYSTEIFTRAFQFNKTMIESGYPRNDFLHNDNNEETISLIKSRLNIPRDKKVILYAPTWRDDQFYAKGRYKFDLDLDLHQLRQELGNEYIVILRMHYLVAENFDLGPFEGFAYDFSAYEDIRELYMVSDLLITDYSSVFFDFANLKRPMLFFVPDIETYRDKLRGFYFDFEKEAPGPLVKTTEETIEAIKQISSPDYKLPVSFGPFYDKFCYLESGRSSEKVVNTVFKAE,43.61666665,1.639652472090286,s^(-1),wildtype,SABIO, +train_WT_idx002880,train,kcat,esmc,5,WT,2880,1.10.3.2,Trametes sp. C30,syringaldazine,CP(=O)([O-])[O-],MYVAVKGGEKAIDAAHALQESRRRGDTDLPELSVAQIEQQLNLAVDRVMTEGGIADRELAALALKQASGDNVEAIFLLRAYRTTLAKLAVSEPLDTTGMRLERRISAVYKDIPGGQLLGPTYDYTHRLLDFTLLANGEAPTLTTADSEQQPSPHVFSLLARQGLAKFEEDSGAQPDDITRTPPVYPCSRSSRLQQLMRGDEGYLLALAYSTQRGYGRNHPFAGEIRSGYIDVSIVPEELGFAVNVGELLMTECEMVNGFIDPPGEPPHFTRGYGLVFGMSERKAMAMALVDRALQAPEYGEHATGPAQDEEFVLAHADNVEAAGFVSHLKLPHYVDFQAELELLKRLQQEQNHG,20.0,1.3010299956639813,s^(-1),wildtype,SABIO, +train_WT_idx002881,train,kcat,esmc,5,WT,2881,1.10.3.2,Trametes sp. C30,syringaldazine,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MYVAVKGGEKAIDAAHALQESRRRGDTDLPELSVAQIEQQLNLAVDRVMTEGGIADRELAALALKQASGDNVEAIFLLRAYRTTLAKLAVSEPLDTTGMRLERRISAVYKDIPGGQLLGPTYDYTHRLLDFTLLANGEAPTLTTADSEQQPSPHVFSLLARQGLAKFEEDSGAQPDDITRTPPVYPCSRSSRLQQLMRGDEGYLLALAYSTQRGYGRNHPFAGEIRSGYIDVSIVPEELGFAVNVGELLMTECEMVNGFIDPPGEPPHFTRGYGLVFGMSERKAMAMALVDRALQAPEYGEHATGPAQDEEFVLAHADNVEAAGFVSHLKLPHYVDFQAELELLKRLQQEQNHG,27.0,1.4313637641589874,s^(-1),wildtype,SABIO, +train_WT_idx002884,train,kcat,esmc,5,WT,2884,1.10.3.2,Trametes sp. C30,syringaldazine,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MQRVYAFEDGDGTNKKLLGGKGAGLCTMTKIGLPVPQGFVITTEMCKQFIANGNKMPEGLMEEVKKNMQLVEKKSGKVFGGEENPLLVSVRSGAAMSMPGMMDTILNLGLNDKTVVALAKLTNNERFAYDSYRRFVSLFGKIALNVDDEVYDKTLENKKVEKGVKLDTELDANDMKELAQVFIKKTEEFTKQPFPVDPYAQLEFAICAVFRSWMGKRAVDYRREFKITPEQADGTAVSVVSMVYGNMGNDSATGVCFTRDPGTGENMFFGEYLKNAQGEDVVAGIRTPQIISKMAEDADLPGCYEQLLDIRKKLEGYFHEVQDFEFTIERKKLYMLQTRNGKMNATATVRTGVDMVEEGLITKEQAIMRIAPQSVDQLLHKNMPANYAEAPLVKGLPASPGAATGAVVFDADDAVEQAKGKKVLLLREETKPEDIHGFFVAEGILTCRGGKTSHAAVVARGMGKPCVSGAEGIKVDVAKKIAKIGSLEVHEGDILTIDGSTGCVYKGEVPLEEPQVGSGYFGTILKWANEIKKIGVFANADLPSAAKKALEFGAEGIGLCRTERMFNAVERLPIVVKMILSNTLEERKKYLNELMPLQKQDFIGLLKTMNGLPVTVRLLDPPLHEFLPTLEELMREIFEMKLSGKTEGLAEKEVVLKKVKELMEVNPMIGHRGIRLGTTNPEIYEMQIRAFLEATAEVIKEGIKTHAEIMIPNVTEVNELINLRKNVLEPVHEEVEKKYGIKVPFMYGTMVECVRAALTADKIATEASFFSFGTNDLTQGTFSYSREDSENKFIPKYVELKILPANPFEILDRPGVGEVMRIAVTKGRQTRPELLVGICGEHGGEPSSIEWCHMIGLNYVSCSSYRIPVARIAAAQAQIRHPREN,15.0,1.1760912590556813,s^(-1),wildtype,SABIO, +train_WT_idx002885,train,kcat,esmc,5,WT,2885,1.10.3.2,Galerina sp. DSM 22662,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",CC(=O)C(=O)[O-],MQRVYAFEDGDGTNKKLLGGKGAGLCTMTKIGLPVPQGFVITTEMCKQFIANGNKMPEGLMEEVKKNMQLVEKKSGKVFGGEENPLLVSVRSGAAMSMPGMMDTILNLGLNDKTVVALAKLTNNERFAYDSYRRFVSLFGKIALNVDDEVYDKTLENKKVEKGVKLDTELDANDMKELAQVFIKKTEEFTKQPFPVDPYAQLEFAICAVFRSWMGKRAVDYRREFKITPEQADGTAVSVVSMVYGNMGNDSATGVCFTRDPGTGENMFFGEYLKNAQGEDVVAGIRTPQIISKMAEDADLPGCYEQLLDIRKKLEGYFHEVQDFEFTIERKKLYMLQTRNGKMNATATVRTGVDMVEEGLITKEQAIMRIAPQSVDQLLHKNMPANYAEAPLVKGLPASPGAATGAVVFDADDAVEQAKGKKVLLLREETKPEDIHGFFVAEGILTCRGGKTSHAAVVARGMGKPCVSGAEGIKVDVAKKIAKIGSLEVHEGDILTIDGSTGCVYKGEVPLEEPQVGSGYFGTILKWANEIKKIGVFANADLPSAAKKALEFGAEGIGLCRTERMFNAVERLPIVVKMILSNTLEERKKYLNELMPLQKQDFIGLLKTMNGLPVTVRLLDPPLHEFLPTLEELMREIFEMKLSGKTEGLAEKEVVLKKVKELMEVNPMIGHRGIRLGTTNPEIYEMQIRAFLEATAEVIKEGIKTHAEIMIPNVTEVNELINLRKNVLEPVHEEVEKKYGIKVPFMYGTMVECVRAALTADKIATEASFFSFGTNDLTQGTFSYSREDSENKFIPKYVELKILPANPFEILDRPGVGEVMRIAVTKGRQTRPELLVGICGEHGGEPSSIEWCHMIGLNYVSCSSYRIPVARIAAAQAQIRHPREN,10.0,1.0,s^(-1),wildtype,SABIO, +train_WT_idx002886,train,kcat,esmc,5,WT,2886,1.10.3.2,Streptomyces coelicolor,quercetin,O=P([O-])([O-])OP(=O)([O-])[O-],MQRVYAFEDGDGTNKKLLGGKGAGLCTMTKIGLPVPQGFVITTEMCKQFIANGNKMPEGLMEEVKKNMQLVEKKSGKVFGGEENPLLVSVRSGAAMSMPGMMDTILNLGLNDKTVVALAKLTNNERFAYDSYRRFVSLFGKIALNVDDEVYDKTLENKKVEKGVKLDTELDANDMKELAQVFIKKTEEFTKQPFPVDPYAQLEFAICAVFRSWMGKRAVDYRREFKITPEQADGTAVSVVSMVYGNMGNDSATGVCFTRDPGTGENMFFGEYLKNAQGEDVVAGIRTPQIISKMAEDADLPGCYEQLLDIRKKLEGYFHEVQDFEFTIERKKLYMLQTRNGKMNATATVRTGVDMVEEGLITKEQAIMRIAPQSVDQLLHKNMPANYAEAPLVKGLPASPGAATGAVVFDADDAVEQAKGKKVLLLREETKPEDIHGFFVAEGILTCRGGKTSHAAVVARGMGKPCVSGAEGIKVDVAKKIAKIGSLEVHEGDILTIDGSTGCVYKGEVPLEEPQVGSGYFGTILKWANEIKKIGVFANADLPSAAKKALEFGAEGIGLCRTERMFNAVERLPIVVKMILSNTLEERKKYLNELMPLQKQDFIGLLKTMNGLPVTVRLLDPPLHEFLPTLEELMREIFEMKLSGKTEGLAEKEVVLKKVKELMEVNPMIGHRGIRLGTTNPEIYEMQIRAFLEATAEVIKEGIKTHAEIMIPNVTEVNELINLRKNVLEPVHEEVEKKYGIKVPFMYGTMVECVRAALTADKIATEASFFSFGTNDLTQGTFSYSREDSENKFIPKYVELKILPANPFEILDRPGVGEVMRIAVTKGRQTRPELLVGICGEHGGEPSSIEWCHMIGLNYVSCSSYRIPVARIAAAQAQIRHPREN,87.0,1.9395192526186185,s^(-1),wildtype,SABIO, +train_WT_idx002887,train,kcat,esmc,5,WT,2887,1.10.3.2,Streptomyces coelicolor,morin,C=C(OP(=O)(O)O)C(=O)O,MQRVYAFEDGDGTNKKLLGGKGAGLCTMTKIGLPVPQGFVITTEMCKQFIANGNKMPEGLMEEVKKNMQLVEKKSGKVFGGEENPLLVSVRSGAAMSMPGMMDTILNLGLNDKTVVALAKLTNNERFAYDSYRRFVSLFGKIALNVDDEVYDKTLENKKVEKGVKLDTELDANDMKELAQVFIKKTEEFTKQPFPVDPYAQLEFAICAVFRSWMGKRAVDYRREFKITPEQADGTAVSVVSMVYGNMGNDSATGVCFTRDPGTGENMFFGEYLKNAQGEDVVAGIRTPQIISKMAEDADLPGCYEQLLDIRKKLEGYFHEVQDFEFTIERKKLYMLQTRNGKMNATATVRTGVDMVEEGLITKEQAIMRIAPQSVDQLLHKNMPANYAEAPLVKGLPASPGAATGAVVFDADDAVEQAKGKKVLLLREETKPEDIHGFFVAEGILTCRGGKTSHAAVVARGMGKPCVSGAEGIKVDVAKKIAKIGSLEVHEGDILTIDGSTGCVYKGEVPLEEPQVGSGYFGTILKWANEIKKIGVFANADLPSAAKKALEFGAEGIGLCRTERMFNAVERLPIVVKMILSNTLEERKKYLNELMPLQKQDFIGLLKTMNGLPVTVRLLDPPLHEFLPTLEELMREIFEMKLSGKTEGLAEKEVVLKKVKELMEVNPMIGHRGIRLGTTNPEIYEMQIRAFLEATAEVIKEGIKTHAEIMIPNVTEVNELINLRKNVLEPVHEEVEKKYGIKVPFMYGTMVECVRAALTADKIATEASFFSFGTNDLTQGTFSYSREDSENKFIPKYVELKILPANPFEILDRPGVGEVMRIAVTKGRQTRPELLVGICGEHGGEPSSIEWCHMIGLNYVSCSSYRIPVARIAAAQAQIRHPREN,87.0,1.9395192526186185,s^(-1),wildtype,SABIO, +train_WT_idx002888,train,kcat,esmc,5,WT,2888,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,MQRVYAFEDGDGTNKKLLGGKGAGLCTMTKIGLPVPQGFVITTEMCKQFIANGNKMPEGLMEEVKKNMQLVEKKSGKVFGGEENPLLVSVRSGAAMSMPGMMDTILNLGLNDKTVVALAKLTNNERFAYDSYRRFVSLFGKIALNVDDEVYDKTLENKKVEKGVKLDTELDANDMKELAQVFIKKTEEFTKQPFPVDPYAQLEFAICAVFRSWMGKRAVDYRREFKITPEQADGTAVSVVSMVYGNMGNDSATGVCFTRDPGTGENMFFGEYLKNAQGEDVVAGIRTPQIISKMAEDADLPGCYEQLLDIRKKLEGYFHEVQDFEFTIERKKLYMLQTRNGKMNATATVRTGVDMVEEGLITKEQAIMRIAPQSVDQLLHKNMPANYAEAPLVKGLPASPGAATGAVVFDADDAVEQAKGKKVLLLREETKPEDIHGFFVAEGILTCRGGKTSHAAVVARGMGKPCVSGAEGIKVDVAKKIAKIGSLEVHEGDILTIDGSTGCVYKGEVPLEEPQVGSGYFGTILKWANEIKKIGVFANADLPSAAKKALEFGAEGIGLCRTERMFNAVERLPIVVKMILSNTLEERKKYLNELMPLQKQDFIGLLKTMNGLPVTVRLLDPPLHEFLPTLEELMREIFEMKLSGKTEGLAEKEVVLKKVKELMEVNPMIGHRGIRLGTTNPEIYEMQIRAFLEATAEVIKEGIKTHAEIMIPNVTEVNELINLRKNVLEPVHEEVEKKYGIKVPFMYGTMVECVRAALTADKIATEASFFSFGTNDLTQGTFSYSREDSENKFIPKYVELKILPANPFEILDRPGVGEVMRIAVTKGRQTRPELLVGICGEHGGEPSSIEWCHMIGLNYVSCSSYRIPVARIAAAQAQIRHPREN,53.0,1.7242758696007892,s^(-1),wildtype,SABIO, +train_WT_idx002889,train,kcat,esmc,5,WT,2889,1.10.3.2,Bacillus subtilis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",CC(=O)C(=O)[O-],MAASVSRAICVQKPGSKCTRDREATSFARRSVAAPRPPHAKAAGVIRSDSGAGRGQHCSPLRAVVDAAPIQTTKKRVFHFGKGKSEGNKTMKELLGGKGANLAEMASIGLSVPPGFTVSTEACQQYQDAGCALPAGLWAEIVDGLQWVEEYMGATLGDPQRPLLLSVRSGAAVSMPGMMDTVLNLGLNDEVAAGLAAKSGERFAYDSFRRFLDMFGNVVMDIPRSLFEEKLEHMKESKGLKNDTDLTASDLKELVGQYKEVYLSAKGEPFPSDPKKQLELAVLAVFNSWESPRAKKYRSINQITGLRGTAVNVQCMVFGNMGNTSGTGVLFTRNPNTGEKKLYGEFLVNAQGEDVVAGIRTPEDLDAMKNLMPQAYDELVENCNILESHYKEMQDIEFTVQENRLWMLQCRTGKRTGKSAVKIAVDMVNEGLVEPRSAIKMVEPGHLDQLLHPQFENPSAYKDQVIATGLPASPGAAVGQVVFTAEDAEAWHSQGKAAILVRAETSPEDVGGMHAAVGILTERGGMTSHAAVVARWWGKCCVSGCSGIRVNDAEKLVTIGSHVLREGEWLSLNGSTGEVILGKQPLSPPALSGDLGTFMAWVDDVRKLKVLANADTPDDALTARNNGAQGIGLCRTEHMFFASDERIKAVRQMIMAPTLELRQQALDRLLTYQRSDFEGIFRAMDGLPVTIRLLDHPSYEFLPEGNIEDIVSELCAETGANQEDALARIEKLSEVNPMLGFRGCRLGISYPELTEMQARAIFEAAIAMTNQGVQVFPEIMVPLVGTPQELGHQVTLIRQVAEKVFANVGKTIGYKVGTMIEIPRAALVADEIAEQAEFFSFGTNDLTQMTFGYSRDDVGKFIPVHLAQGILQHDPFEVLDQRGVGELVKFATERGRKARPNLKVGICGEHGGEPSSVAFFAKAGLDFVSCSPFRVPIARLAAAQVLV,43.66667,1.6401500740883512,s^(-1),wildtype,SABIO, +train_WT_idx002890,train,kcat,esmc,5,WT,2890,1.10.3.2,Thermus sp.,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",C=C(OP(=O)(O)O)C(=O)O,MAASVSRAICVQKPGSKCTRDREATSFARRSVAAPRPPHAKAAGVIRSDSGAGRGQHCSPLRAVVDAAPIQTTKKRVFHFGKGKSEGNKTMKELLGGKGANLAEMASIGLSVPPGFTVSTEACQQYQDAGCALPAGLWAEIVDGLQWVEEYMGATLGDPQRPLLLSVRSGAAVSMPGMMDTVLNLGLNDEVAAGLAAKSGERFAYDSFRRFLDMFGNVVMDIPRSLFEEKLEHMKESKGLKNDTDLTASDLKELVGQYKEVYLSAKGEPFPSDPKKQLELAVLAVFNSWESPRAKKYRSINQITGLRGTAVNVQCMVFGNMGNTSGTGVLFTRNPNTGEKKLYGEFLVNAQGEDVVAGIRTPEDLDAMKNLMPQAYDELVENCNILESHYKEMQDIEFTVQENRLWMLQCRTGKRTGKSAVKIAVDMVNEGLVEPRSAIKMVEPGHLDQLLHPQFENPSAYKDQVIATGLPASPGAAVGQVVFTAEDAEAWHSQGKAAILVRAETSPEDVGGMHAAVGILTERGGMTSHAAVVARWWGKCCVSGCSGIRVNDAEKLVTIGSHVLREGEWLSLNGSTGEVILGKQPLSPPALSGDLGTFMAWVDDVRKLKVLANADTPDDALTARNNGAQGIGLCRTEHMFFASDERIKAVRQMIMAPTLELRQQALDRLLTYQRSDFEGIFRAMDGLPVTIRLLDHPSYEFLPEGNIEDIVSELCAETGANQEDALARIEKLSEVNPMLGFRGCRLGISYPELTEMQARAIFEAAIAMTNQGVQVFPEIMVPLVGTPQELGHQVTLIRQVAEKVFANVGKTIGYKVGTMIEIPRAALVADEIAEQAEFFSFGTNDLTQMTFGYSRDDVGKFIPVHLAQGILQHDPFEVLDQRGVGELVKFATERGRKARPNLKVGICGEHGGEPSSVAFFAKAGLDFVSCSPFRVPIARLAAAQVLV,40.33333,1.6056640797046802,s^(-1),wildtype,SABIO, +train_WT_idx002892,train,kcat,esmc,5,WT,2892,1.10.3.2,unknown prokaryotic organism,catechol,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MAYRFIKWFEELSKNDVPLVGGKGANLGEMTNAGIPVPPGFCVTAEAYKYFVENVKVSKEDVKRILGEKVNKGTISEVLAQAPDEPRPLQDWIMDIISKTDVDDSKMLQENTEAIRTLIKSLDMPSEIAEEIKQAYKELSQRFGQEEVYVAVRSSATAEDLPEASFAGQQETYLDVLGADDVIDKVKRCWASLWTARATFYRAKQGFDHSKVYLSAVVQKMVNSEKSGVMFTANPVTNNRNEIMINASWGLGEAVVSGAVTPDEYIVEKGTWKIKEKVIAKKEVMVIRNPETGRGTVMVKVAEYLGPEWVEKQVLTDEQIIEVAKMGQKIEDHYGWPQDIEWAYDKDDGKLYIVQSRPITTLKEEATAEEAEEVEEAEVILKGLGASPGIGAGRVVVIFDASEIDKVKEGDILVTTMTNPDMVPAMKRAAAIVTDEGGRTSHAAIVSRELGIPCVVGTKEATKKLKTGMYVTVDGTRGLVYKGIVKSLVKKKEEAKAEGGQVVVAGAPLVTGTMVKVNVSMPEVAERAAATGADGVGLLRAEHMILSIGQHPIKFIKEGKEEELVEKLAEGIEKVAAAFYPRPVWYRTLDAPTNEFREMPGGEDEPEERNPMLGWRGIRRGLDQPELLRAEFKAIKKVVEKGYNNIGVMLPLVSHPEQIREAKRIAREVGLEPHKDVAWGVMIEVPAAAIIIEDLIKEGIDFVSFGTNDLTQYTLAIDRDNERVAKLYDETHPAVLKLIKHVIKVCKRYGVETSICGQAGSDPKMARILVRLGIDSISANPDAVQLIRQVVAQEERKLMLEAARKQLFEEEEEEELF,1573.0,3.196728722623287,s^(-1),wildtype,SABIO, +train_WT_idx002894,train,kcat,esmc,5,WT,2894,1.10.3.2,Trametes hirsuta,guaiacol,O=P([O-])([O-])[O-],MAYRFIKWFEELSKNDVPLVGGKGANLGEMTNAGIPVPPGFCVTAEAYKYFVENVKVSKEDVKRILGEKVNKGTISEVLAQAPDEPRPLQDWIMDIISKTDVDDSKMLQENTEAIRTLIKSLDMPSEIAEEIKQAYKELSQRFGQEEVYVAVRSSATAEDLPEASFAGQQETYLDVLGADDVIDKVKRCWASLWTARATFYRAKQGFDHSKVYLSAVVQKMVNSEKSGVMFTANPVTNNRNEIMINASWGLGEAVVSGAVTPDEYIVEKGTWKIKEKVIAKKEVMVIRNPETGRGTVMVKVAEYLGPEWVEKQVLTDEQIIEVAKMGQKIEDHYGWPQDIEWAYDKDDGKLYIVQSRPITTLKEEATAEEAEEVEEAEVILKGLGASPGIGAGRVVVIFDASEIDKVKEGDILVTTMTNPDMVPAMKRAAAIVTDEGGRTSHAAIVSRELGIPCVVGTKEATKKLKTGMYVTVDGTRGLVYKGIVKSLVKKKEEAKAEGGQVVVAGAPLVTGTMVKVNVSMPEVAERAAATGADGVGLLRAEHMILSIGQHPIKFIKEGKEEELVEKLAEGIEKVAAAFYPRPVWYRTLDAPTNEFREMPGGEDEPEERNPMLGWRGIRRGLDQPELLRAEFKAIKKVVEKGYNNIGVMLPLVSHPEQIREAKRIAREVGLEPHKDVAWGVMIEVPAAAIIIEDLIKEGIDFVSFGTNDLTQYTLAIDRDNERVAKLYDETHPAVLKLIKHVIKVCKRYGVETSICGQAGSDPKMARILVRLGIDSISANPDAVQLIRQVVAQEERKLMLEAARKQLFEEEEEEELF,11.9,1.0755469613925308,s^(-1),wildtype,SABIO, +train_WT_idx002896,train,kcat,esmc,5,WT,2896,1.10.3.2,Klebsiella sp. 601,"2,6-dimethoxyphenol",O=S([O-])(O)=S,MAAPQLFRALVSAQWVAEALKSPRASQPLKLLDASWYLPKLGRDARREFEERHIPGAAFFDIDRCSDHTSPYDHMLPSATHFADYAGSLGVSAATHVVIYDGSDQGLYSAPRVWWMFRAFGHHSVSLLDGGFRYWLSQNLPISSGKSPSEPAEFCAQLDPSFIKTHEDILENLDARRFQVVDARAAGRFQGTQPEPRDGIEPGHIPGSVNIPFTEFLTSEGLEKSPEEIQRLFQEKKVDLSKPLVATCGSGVTACHVVLGAFLCGKPDVPVYDGSWVEWYMRAQPEHVISQGRGKTL,9.1666665,0.9622114312143368,s^(-1),wildtype,SABIO, +train_WT_idx002898,train,kcat,esmc,5,WT,2898,1.10.3.2,Streptomyces viridochromogenes,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",O=S([O-])(O)=S,MKRAFSSQLRSAYPASKSTHFGRVMASSGSEAKANYAPISTNEPVVSVDWLHSNLGDADIKVLDASWYMAHEQRNPIQEYQVAHIPGALFFDLNGIADRKTNLRHMLPSEEAFAAGCSALGIENNDGVVVYDGMGLFSAARVWWMFRVFGHDKVWVLDGGLPKWRASGYDVESSVSNDAILKASAATEAIEKIYQGQTISPITFQTKFRPHLVLALDQVKENIEDKTYQHIDARSKARFDGIAPEPWKGLPSGHIPGSKCVPFPLMFDSSQTLLPAEELKKQFEQEDISLDSPIAASCGTGVTACILALGLYRLGKTNVAIYDGSWTEWATAPNLPIVGSSS,0.08833333,-1.053875397171326,s^(-1),wildtype,SABIO, +train_WT_idx002899,train,kcat,esmc,5,WT,2899,1.10.3.2,Streptomyces viridochromogenes,"2,6-dimethoxyphenol",O=C([O-])C(=O)CS,MVHQVLYRALVSTKWLAESIRSGKVGPSLRVLDASWYSPGTRQARKEYQERHVPGASFFDIEECRDTTSPYEMMLPSEAHFGDYVGNLGISNDTHVVVYDGDDLGSFYAPRVWWMFRVFGHRTVSVLNGGFRNWLKEGHPVTSEPSRPEPAVFKATLNRSLLKTYEQVLENLQSKRFQLVDSRAQGRYLGTQPEPDAVGLDSGHIRGSVNVPFMNFLTEDGFEKSPEELRAIFQDKKVDLSQPLIATCRKGVTACHIALAAYLCGKPDVAVYDGSWSEWFRRAPPETRVSQGKSGKA,25.0,1.3979400086720377,s^(-1),wildtype,SABIO, +train_WT_idx002900,train,kcat,esmc,5,WT,2900,1.10.3.2,Streptomyces viridochromogenes,"2,6-dimethoxyphenol",OCCS,MAAPQLFRALVSAQWVAEALKSPRASQPLKLLDASWYLPKLGRDARREFEERHIPGAAFFDIDRCSDHTSPYDHMLPSATHFADYAGSLGVSAATHVVIYDGSDQGLYSAPRVWWMFRAFGHHSVSLLDGGFRYWLSQNLPISSGKSPSEPAEFCAQLDPSFIKTHEDILENLDARRFQVVDARAAGRFQGTQPEPRDGIEPGHIPGSVNIPFTEFLTSEGLEKSPEEIQRLFQEKKVDLSKPLVATCGSGVTACHVVLGAFLCGKPDVPVYDGSWVEWYMRAQPEHVISQGRGKTL,3833.333,3.58357654786921,s^(-1),wildtype,SABIO, +train_WT_idx002901,train,kcat,esmc,5,WT,2901,1.10.3.2,Streptomyces viridochromogenes,"2,6-dimethoxyphenol",O=C([O-])C(=O)CS,MAAPQLFRALVSAQWVAEALKSPRASQPLKLLDASWYLPKLGRDARREFEERHIPGAAFFDIDRCSDHTSPYDHMLPSATHFADYAGSLGVSAATHVVIYDGSDQGLYSAPRVWWMFRAFGHHSVSLLDGGFRYWLSQNLPISSGKSPSEPAEFCAQLDPSFIKTHEDILENLDARRFQVVDARAAGRFQGTQPEPRDGIEPGHIPGSVNIPFTEFLTSEGLEKSPEEIQRLFQEKKVDLSKPLVATCGSGVTACHVVLGAFLCGKPDVPVYDGSWVEWYMRAQPEHVISQGRGKTL,6666.667,3.8239087626590424,s^(-1),wildtype,BRENDA, +train_WT_idx002902,train,kcat,esmc,5,WT,2902,1.10.3.2,Streptomyces viridochromogenes,"2,6-dimethoxyphenol",O=C([O-])C(=O)CS,MASTLFSRTFLAASHRLITPSLPQKIFNPATFLSRSLHSQLGSASTAYKSTTWARRAMASTGVETKAGYSTSSVSTSEPVVSVDWLHANLREPDLKILDASWYMPDEQRNPIQEYQVAHIPRALFFDLDGISDRKTSLPHMLPTEEAFAAGCSALGIDNKDEVVVYDGKGIFSAARVWWMFRVFGHEKVWVLDGGLPRWRASGYDVESSASGDAILKASAASEAIEKIYQGQTVSPITFQTKFQPHLVWTLDQVKNNMEDPTYQHIDARSKARFDGTAPEPRKGIRSGHIPGSKCIPFPQMFDSCNTLLPAEELKKRFDQEDISLDKPIMASCGTGVTACILAMGLHRLGKTDVPIYDGSWTEWATQPDLPIESVESSS,54.0,1.7323937598229686,s^(-1),wildtype,BRENDA, +train_WT_idx002903,train,kcat,esmc,5,WT,2903,1.10.3.2,Corynebacterium glutamicum,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MKFIIKLFPEITIKSQSVRLRFIKILTGNIRNVLKHYDETLAVVRHWDNIEVRAKDENQRLAIRDALTRIPGIHHILEVEDVPFTDMHDIFEKALVQYRDQLEGKTFCVRVKRRGKHDFSSIDVERYVGGGLNQHIESARVKLTNPDVTVHLEVEDDRLLLIKGRYEGIGGFPIGTQEDVLSLISGGFDSGVSSYMLMRRGCRVHYCFFNLGGAAHEIGVRQVAHYLWNRFGSSHRVRFVAINFEPVVGEILEKIDDGQMGVILKRMMVRAASKVAERYGVQALVTGEALGQVSSQTLTNLRLIDNVSDTLILRPLISYDKEHIINLARQIGTEDFARTMPEYCGVISKSPTVKAVKSKIEAEEEKFDFSILDKVVEEANNVDIREIAQQTEQEVVEVETVNGFGPNDVILDIRSIDEQEDKPLKVEGIDVVSLPFYKLSTKFGDLDQNKTWLLWCERGVMSRLQALYLREQGFNNVKVYRP,0.145,-0.8386319977650252,s^(-1),wildtype,SABIO, +train_WT_idx002904,train,kcat,esmc,5,WT,2904,1.10.3.2,unknown prokaryotic organism,cu2+,CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,MDGPAEPQIPGLWDTYEDDISEISQKLPGEYFRYKGVPFPVGLYSLESISLAENTQDVRDDDIFIITYPKSGTTWMIEIICLILKEGDPSWIRSVPIWERAPWCETIVGAFSLPDQYSPRLMSSHLPIQIFTKAFFSSKAKVIYMGRNPRDVVVSLYHYSKIAGQLKDPGTPDQFLRDFLKGEVQFGSWFDHIKGWLRMKGKDNFLFITYEELQQDLQGSVERICGFLGRPLGKEALGSVVAHSTFSAMKANTMSNYTLLPPSLLDHRRGAFLRKGVCGDWKNHFTVAQSEAFDRAYRKQMRGMPTFPWDEDPEEDGSPDPEPSPEPEPKPSLEPNTSLEREPRPNSSPSPSPGQASETPHPRPS,3.633333,0.560305203377429,s^(-1),wildtype,SABIO, +train_WT_idx002905,train,kcat,esmc,5,WT,2905,1.10.3.2,unknown prokaryotic organism,cu2+,CC(C)[C@@H](O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C,MNSELDYYEKFEEVHGILMYKDFVKYWDNVEAFQARPDDLVIATYPKSGTTWVSEIVYMIYKEGDVEKCKEDVIFNRIPFLECRKENLMNGVKQLDEMNSPRIVKTHLPPELLPASFWEKDCKIIYLCRNAKDVAVSFYYFFLMVAGHPNPGSFPEFVEKFMQGQVPYGSWYKHVKSWWEKGKSPRVLFLFYEDLKEDIRKEVIKLIHFLERKPSEELVDRIIHHTSFQEMKNNPSTNYTTLPDEIMNQKLSPFMRKGITGDWKNHFTVALNEKFDKHYEQQMKESTLKFRTEI,0.9166667,-0.03778854509687349,s^(-1),wildtype,SABIO, +train_WT_idx002906,train,kcat,esmc,5,WT,2906,1.10.3.2,unknown prokaryotic organism,cu2+,CC(C)[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C)OS(=O)(=O)O,MSDDFLWFEGIAFPTMGFRSETLRKVRDEFVIRDEDVIILTYPKSGTNWLAEILCLMHSKGDAKWIQSVPIWERSPWVESEIGYTALSETESPRLFSSHLPIQLFPKSFFSSKAKVIYLMRNPRDVLVSGYFFWKNMKFIKKPKSWEEYFEWFCQGTVLYGSWFDHIHGWMPMREEKNFLLLSYEELKQDTGRTIEKICQFLGKTLEPEELNLILKNSSFQSMKENKMSNYSLLSVDYVVDKAQLLRKGVSGDWKNHFTVAQAEDFDKLFQEKMADLPRELFPWE,40.16667,1.603865828232259,s^(-1),wildtype,SABIO, +train_WT_idx002907,train,kcat,esmc,5,WT,2907,1.10.3.2,unknown prokaryotic organism,cu2+,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O,MEDIIKTLPQHTCSFLKHRFTLYKYKDAWNHQEFLEGRILSEQKFKAHPNDVFLASYPKSGTTWLKALAFAIITREKFDDSTSPLLTTMPHDCIPLLEKDLEKIQENQRNSLYTPISTHFHYKSLPESARTSNCKIVYIYRNMKDVIVSYYHFLRQIVKLSVEEAPFEEAFDEFCQGISSCGPYWEHIKGYWKASLEKPEIFLFLKYEDMKKDPVPSVKKLADFIGHPFTPKEEEAGVIEDIVKLCSFEKLSSLEVNKSGMHRPEEAHSIENRLYFRKGKDGDWKNYFTDEMTQKIDKLIDEKLGATGLVLK,1.43,0.15533603746506178,s^(-1),wildtype,SABIO, +train_WT_idx002908,train,kcat,esmc,5,WT,2908,1.10.3.2,Thermus thermophilus,syringaldazine,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12,MEDIIKTLPQHTCSFLKHRFTLYKYKDAWNHQEFLEGRILSEQKFKAHPNDVFLASYPKSGTTWLKALAFAIITREKFDDSTSPLLTTMPHDCIPLLEKDLEKIQENQRNSLYTPISTHFHYKSLPESARTSNCKIVYIYRNMKDVIVSYYHFLRQIVKLSVEEAPFEEAFDEFCQGISSCGPYWEHIKGYWKASLEKPEIFLFLKYEDMKKDPVPSVKKLADFIGHPFTPKEEEAGVIEDIVKLCSFEKLSSLEVNKSGMHRPEEAHSIENRLYFRKGKDGDWKNYFTDEMTQKIDKLIDEKLGATGLVLK,0.53,-0.27572413039921095,s^(-1),wildtype,SABIO, +train_WT_idx002910,train,kcat,esmc,5,WT,2910,1.10.3.2,Thermus thermophilus,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",COc1cc(-c2oc3cc(O)cc(O)c3c(=O)c2O)ccc1O,MEDIIKTLPQHTCSFLKHRFTLYKYKDAWNHQEFLEGRILSEQKFKAHPNDVFLASYPKSGTTWLKALAFAIITREKFDDSTSPLLTTMPHDCIPLLEKDLEKIQENQRNSLYTPISTHFHYKSLPESARTSNCKIVYIYRNMKDVIVSYYHFLRQIVKLSVEEAPFEEAFDEFCQGISSCGPYWEHIKGYWKASLEKPEIFLFLKYEDMKKDPVPSVKKLADFIGHPFTPKEEEAGVIEDIVKLCSFEKLSSLEVNKSGMHRPEEAHSIENRLYFRKGKDGDWKNYFTDEMTQKIDKLIDEKLGATGLVLK,0.7,-0.15490195998574322,s^(-1),wildtype,SABIO, +train_WT_idx002911,train,kcat,esmc,5,WT,2911,1.10.3.2,Bacillus subtilis,"2,6-dimethoxyphenol",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O,MNSELDYYEKFEEVHGILMYKDFVKYWDNVEAFQARPDDLVIATYPKSGTTWVSEIVYMIYKEGDVEKCKEDVIFNRIPFLECRKENLMNGVKQLDEMNSPRIVKTHLPPELLPASFWEKDCKIIYLCRNAKDVAVSFYYFFLMVAGHPNPGSFPEFVEKFMQGQVPYGSWYKHVKSWWEKGKSPRVLFLFYEDLKEDIRKEVIKLIHFLERKPSEELVDRIIHHTSFQEMKNNPSTNYTTLPDEIMNQKLSPFMRKGITGDWKNHFTVALNEKFDKHYEQQMKESTLKFRTEI,0.02,-1.6989700043360187,s^(-1),wildtype,SABIO, +train_WT_idx002912,train,kcat,esmc,5,WT,2912,1.10.3.2,Thermobaculum terrenum,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2O,METSMPEYYEVFGEFRGVLMDKRFTKYWEDVEMFLARPDDLVIATYPKSGTTWISEVVYMIYKEGDVEKCKEDAIFNRIPYLECRNEDLINGIKQLKEKESPRIVKTHLPPKLLPASFWEKNCKMIYLCRNAKDVAVSYYYFLLMITSYPNPKSFSEFVEKFMQGQVPYGSWYDHVKAWWEKSKNSRVLFMFYEDMKEDIRREVVKLIEFLERKPSAELVDRIIQHTSFQEMKNNPSTNYTMMPEEMMNQKVSPFMRKGIIGDWKNHFPEALRERFDEHYKQQMKDCTVKFRMEL,0.0235,-1.6289321377282637,s^(-1),wildtype,SABIO, +train_WT_idx002914,train,kcat,esmc,5,WT,2914,1.10.3.2,Trametes sp. C30,syringaldazine,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MTERIRNVALRSKVCPAETASELIKHGDVVGTSGFTGAGYPKEVPKALAQRMEAAHDRGEKYQISLITGASTGPQLDGELAKANGVYFRSPFNTDATMRNRINAGETEYFDNHLGQVAGRAVQGNYGKFNIALVEATAITEDGGIVPTSSVGNSQTFLNLAEKVIIEVNEWQNPMLEGIHDIWDGNVSGVPTRDIVPIVRADQRVGGPVLRVNPDKIAAIVRTNDRDRNAPFAAPDETAKAIAGYLLDFFGHEVKQNRLPPSLLPLQSGVGNVANAVLEGLKEGPFENLVGYSEVIQDGMLAMLDSGRMRIASASSFSLSPEAAEEINNRMDFFRSKIILRQQDVSNSPGIIRRLGCIAMNGMIEADIYGNVNSTRVMGSKMMNGIGGSGDFARSSYLSIFLSPSTAKGGKISAIVPMAAHVDHIMQDAQIFVTEQGLADLRGLSPVQRAREIISKCAHPDYRPMLQDYFDRALKNSFGKHTPHLLTEALSWHQRFIDTGTMLPS,75.2,1.8762178405916423,s^(-1),wildtype,SABIO, +train_WT_idx002915,train,kcat,esmc,5,WT,2915,1.10.3.2,Trametes sp. C30,guaiacol,CC(=O)[O-],MTERIRNVALRSKVCPAETASELIKHGDVVGTSGFTGAGYPKEVPKALAQRMEAAHDRGEKYQISLITGASTGPQLDGELAKANGVYFRSPFNTDATMRNRINAGETEYFDNHLGQVAGRAVQGNYGKFNIALVEATAITEDGGIVPTSSVGNSQTFLNLAEKVIIEVNEWQNPMLEGIHDIWDGNVSGVPTRDIVPIVRADQRVGGPVLRVNPDKIAAIVRTNDRDRNAPFAAPDETAKAIAGYLLDFFGHEVKQNRLPPSLLPLQSGVGNVANAVLEGLKEGPFENLVGYSEVIQDGMLAMLDSGRMRIASASSFSLSPEAAEEINNRMDFFRSKIILRQQDVSNSPGIIRRLGCIAMNGMIEADIYGNVNSTRVMGSKMMNGIGGSGDFARSSYLSIFLSPSTAKGGKISAIVPMAAHVDHIMQDAQIFVTEQGLADLRGLSPVQRAREIISKCAHPDYRPMLQDYFDRALKNSFGKHTPHLLTEALSWHQRFIDTGTMLPS,280.0,2.4471580313422194,s^(-1),wildtype,SABIO, +train_WT_idx002916,train,kcat,esmc,5,WT,2916,1.10.3.2,Trametes sp. C30,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",CCC(=O)[O-],MTERIRNVALRSKVCPAETASELIKHGDVVGTSGFTGAGYPKEVPKALAQRMEAAHDRGEKYQISLITGASTGPQLDGELAKANGVYFRSPFNTDATMRNRINAGETEYFDNHLGQVAGRAVQGNYGKFNIALVEATAITEDGGIVPTSSVGNSQTFLNLAEKVIIEVNEWQNPMLEGIHDIWDGNVSGVPTRDIVPIVRADQRVGGPVLRVNPDKIAAIVRTNDRDRNAPFAAPDETAKAIAGYLLDFFGHEVKQNRLPPSLLPLQSGVGNVANAVLEGLKEGPFENLVGYSEVIQDGMLAMLDSGRMRIASASSFSLSPEAAEEINNRMDFFRSKIILRQQDVSNSPGIIRRLGCIAMNGMIEADIYGNVNSTRVMGSKMMNGIGGSGDFARSSYLSIFLSPSTAKGGKISAIVPMAAHVDHIMQDAQIFVTEQGLADLRGLSPVQRAREIISKCAHPDYRPMLQDYFDRALKNSFGKHTPHLLTEALSWHQRFIDTGTMLPS,65.0,1.8129133566428557,s^(-1),wildtype,SABIO, +train_WT_idx002917,train,kcat,esmc,5,WT,2917,1.10.3.2,Meiothermus ruber,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",O=C([O-])C[C@H](O)C(=O)[O-],MTERIRNVALRSKVCPAETASELIKHGDVVGTSGFTGAGYPKEVPKALAQRMEAAHDRGEKYQISLITGASTGPQLDGELAKANGVYFRSPFNTDATMRNRINAGETEYFDNHLGQVAGRAVQGNYGKFNIALVEATAITEDGGIVPTSSVGNSQTFLNLAEKVIIEVNEWQNPMLEGIHDIWDGNVSGVPTRDIVPIVRADQRVGGPVLRVNPDKIAAIVRTNDRDRNAPFAAPDETAKAIAGYLLDFFGHEVKQNRLPPSLLPLQSGVGNVANAVLEGLKEGPFENLVGYSEVIQDGMLAMLDSGRMRIASASSFSLSPEAAEEINNRMDFFRSKIILRQQDVSNSPGIIRRLGCIAMNGMIEADIYGNVNSTRVMGSKMMNGIGGSGDFARSSYLSIFLSPSTAKGGKISAIVPMAAHVDHIMQDAQIFVTEQGLADLRGLSPVQRAREIISKCAHPDYRPMLQDYFDRALKNSFGKHTPHLLTEALSWHQRFIDTGTMLPS,0.8,-0.09691001300805639,s^(-1),wildtype,SABIO, +train_WT_idx002918,train,kcat,esmc,5,WT,2918,1.10.3.2,Meiothermus ruber,"2,6-dimethoxyphenol",O=C([O-])CCC(=O)CC(=O)[O-],MAELLTLREAVERFVNDGDTVALEGFTHLIPTAASHEIIRQGKKDLHLVRMTPDLVYDLLIGAGCARKLTFSWGGNPGVGSLHRLRDAVEKGWPNALEIDEHSHADLANSYVAGASGLPFAVLRAYAGSDLPKVNPNIKFINCPFTGEQLAAVPSVRPDVTVIHAQKADRKGNVLLWGILGVQKEAALAAKRCIVTVEEIVDDLNAPMNSCVLPTWALSAVCHVPGGSHPSYAHGYYERDNRFYQAWDPIARDRETFTAWIDEYIRGTKDFSEFQAKIAEGK,23.83333,1.377184726340927,s^(-1),wildtype,SABIO, +train_WT_idx002919,train,kcat,esmc,5,WT,2919,1.10.3.2,Klebsiella pneumoniae,syringaldazine,O=C([O-])CCC(=O)CC(=O)[O-],MSAYSTNEMMTVAAARRLKNGAVCFVGIGLPSKAANLARLTSSPDVVLIYESGPIGAKPTVLPLSIGDGELAETADTVVPTGEIFRYWLQGGRIDVGFLGAAQVDRFGNINTTVIGDYNKPKVRLPGAGGAPEIAGSAKEVLIILKQSHRTFVDKLAFITSVGHGEGGDHRKQLGLPGKGPVAIITDLCIMEPEAGSNEFIVTSLHPGVTREQVIENTGWAIRFAEQVKETAAPTEVELEALRALEARTAAAHGQQGGEE,23.83333,1.377184726340927,s^(-1),wildtype,SABIO, +train_WT_idx002920,train,kcat,esmc,5,WT,2920,1.10.3.2,Klebsiella pneumoniae,"2,6-dimethoxyphenol",CCCCCCCCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1,MQRPVELEVDGLVLRGMEH,340.0,2.5314789170422554,s^(-1),wildtype,SABIO, +train_WT_idx002921,train,kcat,esmc,5,WT,2921,1.10.3.2,Bacillus licheniformis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",CC(=O)Oc1ccc([N+](=O)[O-])cc1,MWLRAFILATLSASAAWGHPSSPPVVDTVHGKVLGKFVSLEGFAQPVAIFLGIPFAKPPLGPLRFTPPQPAEPWSFVKNATSYPPMCTQDPKAGQLLSELFTNRKENIPLKLSEDCLYLNIYTPADLTKKNRLPVMVWIHGGGLMVGAASTYDGLALAAHENVVVVTIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALRWVQDNIASFGGNPGSVTIFGESAGGESVSVLVLSPLAKNLFHRAISESGVALTSVLVKKGDVKPLAEQIAITAGCKTTTSAVMVHCLRQKTEEELLETTLKMKFLSLDLQGDPRESQPLLGTVIDGMLLLKTPEELQAERNFHTVPYMVGINKQEFGWLIPMQLMSYPLSEGQLDQKTAMSLLWKSYPLVCIAKELIPEATEKYLGGTDDTVKKKDLFLDLIADVMFGVPSVIVARNHRDAGAPTYMYEFQYRPSFSSDMKPKTVIGDHGDELFSVFGAPFLKEGASEEEIRLSKMVMKFWANFARNGNPNGEGLPHWPEYNQKEGYLQIGANTQAAQKLKDKEVAFWTNLFAKKAVEKPPQTEHIEL,17.0,1.2304489213782739,s^(-1),wildtype,SABIO, +train_WT_idx002922,train,kcat,esmc,5,WT,2922,1.10.3.2,Ochrobactrum sp. 531,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",CC(C)=CC1C(C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C,MWLRAFILATLSASAAWGHPSSPPVVDTVHGKVLGKFVSLEGFAQPVAIFLGIPFAKPPLGPLRFTPPQPAEPWSFVKNATSYPPMCTQDPKAGQLLSELFTNRKENIPLKLSEDCLYLNIYTPADLTKKNRLPVMVWIHGGGLMVGAASTYDGLALAAHENVVVVTIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALRWVQDNIASFGGNPGSVTIFGESAGGESVSVLVLSPLAKNLFHRAISESGVALTSVLVKKGDVKPLAEQIAITAGCKTTTSAVMVHCLRQKTEEELLETTLKMKFLSLDLQGDPRESQPLLGTVIDGMLLLKTPEELQAERNFHTVPYMVGINKQEFGWLIPMQLMSYPLSEGQLDQKTAMSLLWKSYPLVCIAKELIPEATEKYLGGTDDTVKKKDLFLDLIADVMFGVPSVIVARNHRDAGAPTYMYEFQYRPSFSSDMKPKTVIGDHGDELFSVFGAPFLKEGASEEEIRLSKMVMKFWANFARNGNPNGEGLPHWPEYNQKEGYLQIGANTQAAQKLKDKEVAFWTNLFAKKAVEKPPQTEHIEL,0.034,-1.4685210829577449,s^(-1),wildtype,SABIO, +train_WT_idx002923,train,kcat,esmc,5,WT,2923,1.10.3.2,Ochrobactrum sp. 531,syringaldazine,CC(C)=CC1C(C(=O)OCc2coc(Cc3ccccc3)c2)C1(C)C,MWLCALALASLAACTAWGHPSAPPVVDTVHGKVLGKFVSLEGFAQPVAVFLGVPFAKPPLGSLRFAPPQPAESWSHVKNTTSYPPMCSQDAVSGHMLSELFTNRKENIPLKFSEDCLYLNIYTPADLTKRGRLPVMVWIHGGGLMVGGASTYDGLALSAHENVVVVTIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALRWVQDNIANFGGDPGSVTIFGESAGGQSVSILLLSPLTKNLFHRAISESGVALLSSLFRKNTKSLAEKIAIEAGCKTTTSAVMVHCLRQKTEEELMEVTLKMKFMALDLVGDPKENTAFLTTVIDGVLLPKAPAEILAEKKYNMLPYMVGINQQEFGWIIPMQMLGYPLSEGKLDQKTATELLWKSYPIVNVSKELTPVATEKYLGGTDDPVKKKDLFLDMLADLLFGVPSVNVARHHRDAGAPTYMYEYRYRPSFSSDMRPKTVIGDHGDEIFSVLGAPFLKEGATEEEIKLSKMVMKYWANFARNGNPNGEGLPQWPAYDYKEGYLQIGATTQAAQKLKDKEVAFWTELWAKEAARPRETEHIEL,0.1096667,-0.9599252247653064,s^(-1),wildtype,SABIO, +train_WT_idx002924,train,kcat,esmc,5,WT,2924,1.10.3.2,Streptomyces sp. C1,l-dopa,COC(=O)[C@H](c1ccccc1)[C@H]1CCCCN1,MWLRAFILATLSASAAWGHPSSPPVVDTVHGKVLGKFVSLEGFAQPVAIFLGIPFAKPPLGPLRFTPPQPAEPWSFVKNATSYPPMCTQDPKAGQLLSELFTNRKENIPLKLSEDCLYLNIYTPADLTKKNRLPVMVWIHGGGLMVGAASTYDGLALAAHENVVVVTIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALRWVQDNIASFGGNPGSVTIFGESAGGESVSVLVLSPLAKNLFHRAISESGVALTSVLVKKGDVKPLAEQIAITAGCKTTTSAVMVHCLRQKTEEELLETTLKMKFLSLDLQGDPRESQPLLGTVIDGMLLLKTPEELQAERNFHTVPYMVGINKQEFGWLIPMQLMSYPLSEGQLDQKTAMSLLWKSYPLVCIAKELIPEATEKYLGGTDDTVKKKDLFLDLIADVMFGVPSVIVARNHRDAGAPTYMYEFQYRPSFSSDMKPKTVIGDHGDELFSVFGAPFLKEGASEEEIRLSKMVMKFWANFARNGNPNGEGLPHWPEYNQKEGYLQIGANTQAAQKLKDKEVAFWTNLFAKKAVEKPPQTEHIEL,0.003166667,-2.4993976037156083,s^(-1),wildtype,SABIO, +train_WT_idx002925,train,kcat,esmc,5,WT,2925,1.10.3.2,Streptomyces sp. C1,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",COC(=O)[C@@H](c1ccccc1)[C@@H]1CCCCN1,MWLRAFILATLSASAAWGHPSSPPVVDTVHGKVLGKFVSLEGFAQPVAIFLGIPFAKPPLGPLRFTPPQPAEPWSFVKNATSYPPMCTQDPKAGQLLSELFTNRKENIPLKLSEDCLYLNIYTPADLTKKNRLPVMVWIHGGGLMVGAASTYDGLALAAHENVVVVTIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALRWVQDNIASFGGNPGSVTIFGESAGGESVSVLVLSPLAKNLFHRAISESGVALTSVLVKKGDVKPLAEQIAITAGCKTTTSAVMVHCLRQKTEEELLETTLKMKFLSLDLQGDPRESQPLLGTVIDGMLLLKTPEELQAERNFHTVPYMVGINKQEFGWLIPMQLMSYPLSEGQLDQKTAMSLLWKSYPLVCIAKELIPEATEKYLGGTDDTVKKKDLFLDLIADVMFGVPSVIVARNHRDAGAPTYMYEFQYRPSFSSDMKPKTVIGDHGDELFSVFGAPFLKEGASEEEIRLSKMVMKFWANFARNGNPNGEGLPHWPEYNQKEGYLQIGANTQAAQKLKDKEVAFWTNLFAKKAVEKPPQTEHIEL,0.006,-2.2218487496163566,s^(-1),wildtype,SABIO, +train_WT_idx002926,train,kcat,esmc,5,WT,2926,1.10.3.2,Ochrobactrum sp.,"2,6-dimethoxyphenol",CC(=O)Oc1ccc([N+](=O)[O-])cc1,MNNIWWQTKGQGNVHLVLLHGWGLNAEVWRCIDEELSSHFTLHLVDLPGFGRSRGFGALSLADMAEAVLQQAPDKAIWLGWSLGGLVASQIALTHPERVQALVTVASSPCFSARDEWPGIKPDVLAGFQQQLSDDFQRTVERFLALQTMGTETARQDARALKKTVLALPMPEVDVLNGGLEILKTVDLRQPLQNVSMPFLRLYGYLDGLVPRKVVPMLDKLWPHSESYIFAKAAHAPFISHPAEFCHLLVALKQRV,18.5,1.2671717284030137,s^(-1),wildtype,SABIO, +train_WT_idx002927,train,kcat,esmc,5,WT,2927,1.10.3.2,Ochrobactrum sp.,cu2+,CCC(=O)Oc1ccc([N+](=O)[O-])cc1,MNNIWWQTKGQGNVHLVLLHGWGLNAEVWRCIDEELSSHFTLHLVDLPGFGRSRGFGALSLADMAEAVLQQAPDKAIWLGWSLGGLVASQIALTHPERVQALVTVASSPCFSARDEWPGIKPDVLAGFQQQLSDDFQRTVERFLALQTMGTETARQDARALKKTVLALPMPEVDVLNGGLEILKTVDLRQPLQNVSMPFLRLYGYLDGLVPRKVVPMLDKLWPHSESYIFAKAAHAPFISHPAEFCHLLVALKQRV,13.1,1.1172712956557642,s^(-1),wildtype,SABIO, +train_WT_idx002928,train,kcat,esmc,5,WT,2928,1.10.3.2,Escherichia coli,cu2+,CCCC(=O)Oc1ccc([N+](=O)[O-])cc1,MNNIWWQTKGQGNVHLVLLHGWGLNAEVWRCIDEELSSHFTLHLVDLPGFGRSRGFGALSLADMAEAVLQQAPDKAIWLGWSLGGLVASQIALTHPERVQALVTVASSPCFSARDEWPGIKPDVLAGFQQQLSDDFQRTVERFLALQTMGTETARQDARALKKTVLALPMPEVDVLNGGLEILKTVDLRQPLQNVSMPFLRLYGYLDGLVPRKVVPMLDKLWPHSESYIFAKAAHAPFISHPAEFCHLLVALKQRV,6.1,0.785329835010767,s^(-1),wildtype,SABIO, +train_WT_idx002931,train,kcat,esmc,5,WT,2931,1.10.3.2,Pseudomonas putida,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",N[C@@H](Cc1ccccc1)C(=O)OCc1ccccc1,MWLLPLVLTSLASSATWAGQPASPPVVDTAQGRVLGKYVSLEGLAQPVAVFLGVPFAKPPLGSLRFAPPQPAEPWSFVKNTTSYPPMCCQDPVVEQMTSDLFTNGKERLTLEFSEDCLYLNIYTPADLTKRGRLPVMVWIHGGGLVLGGAPMYDGVVLAAHENVVVVAIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALHWVQENIANFGGDPGSVTIFGESAGGESVSVLVLSPLAKNLFHRAISESGVALTVALVRKDMKAAAKQIAVLAGCKTTTSAVFVHCLRQKSEDELLDLTLKMKFLTLDFHGDQRESHPFLPTVVDGVLLPKMPEEILAEKDFNTVPYIVGINKQEFGWLLPTMMGFPLSEGKLDQKTATSLLWKSYPIANIPEELTPVATDKYLGGTDDPVKKKDLFLDLMGDVVFGVPSVTVARQHRDAGAPTYMYEFQYRPSFSSDKKPKTVIGDHGDEIFSVFGFPLLKGDAPEEEVSLSKTVMKFWANFARSGNPNGEGLPHWPMYDQEEGYLQIGVNTQAAKRLKGEEVAFWNDLLSKEAAKKPPKIKHAEL,0.07833333,-1.1060534109285427,s^(-1),wildtype,SABIO, +train_WT_idx002932,train,kcat,esmc,5,WT,2932,1.10.3.2,Pseudomonas putida,"2,6-dimethoxyphenol",CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC,MWLRAFILATLSASAAWGHPSSPPVVDTVHGKVLGKFVSLEGFAQPVAIFLGIPFAKPPLGPLRFTPPQPAEPWSFVKNATSYPPMCTQDPKAGQLLSELFTNRKENIPLKLSEDCLYLNIYTPADLTKKNRLPVMVWIHGGGLMVGAASTYDGLALAAHENVVVVTIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALRWVQDNIASFGGNPGSVTIFGESAGGESVSVLVLSPLAKNLFHRAISESGVALTSVLVKKGDVKPLAEQIAITAGCKTTTSAVMVHCLRQKTEEELLETTLKMKFLSLDLQGDPRESQPLLGTVIDGMLLLKTPEELQAERNFHTVPYMVGINKQEFGWLIPMQLMSYPLSEGQLDQKTAMSLLWKSYPLVCIAKELIPEATEKYLGGTDDTVKKKDLFLDLIADVMFGVPSVIVARNHRDAGAPTYMYEFQYRPSFSSDMKPKTVIGDHGDELFSVFGAPFLKEGASEEEIRLSKMVMKFWANFARNGNPNGEGLPHWPEYNQKEGYLQIGANTQAAQKLKDKEVAFWTNLFAKKAVEKPPQTEHIEL,0.0005166667,-3.286789528530373,s^(-1),wildtype,SABIO, +train_WT_idx002934,train,kcat,esmc,5,WT,2934,1.10.3.2,Pseudomonas fluorescens,cu2+,CCCCCCC(=O)Oc1ccc2c(C)cc(=O)oc2c1,MSNDHLETTGSSDPNTNLLKYLPIVLNPDRTITRPIQIPSTAASPDPTSSSPVLTKDLALNPLHNTFVRLFLPRHALYNSAKLPLVVYFHGGGFILFSAASTIFHDFCCEMAVHAGVVIASVDYRLAPEHRLPAAYDDAMEALQWIKDSRDEWLTNFADFSNCFIMGESAGGNIAYHAGLRAAAVADELLPLKIKGLVLDEPGFGGSKRTGSELRLANDSRLPTFVLDLIWELSLPMGADRDHEYCNPTAESEPLYSFDKIRSLGWRVMVVGCHGDPMIDRQMELAERLEKKGVDVVAQFDVGGYHAVKLEDPEKAKQFFVILKKFVVDSCTTKL,2.0,0.3010299956639812,s^(-1),wildtype,SABIO, +train_WT_idx002935,train,kcat,esmc,5,WT,2935,1.10.3.2,Burkholderia cepacia,"2,6-dimethoxyphenol",CCCCCCCCCCCC(=O)Oc1ccc2c(C)cc(=O)oc2c1,MSNDHLETTGSSDPNTNLLKYLPIVLNPDRTITRPIQIPSTAASPDPTSSSPVLTKDLALNPLHNTFVRLFLPRHALYNSAKLPLVVYFHGGGFILFSAASTIFHDFCCEMAVHAGVVIASVDYRLAPEHRLPAAYDDAMEALQWIKDSRDEWLTNFADFSNCFIMGESAGGNIAYHAGLRAAAVADELLPLKIKGLVLDEPGFGGSKRTGSELRLANDSRLPTFVLDLIWELSLPMGADRDHEYCNPTAESEPLYSFDKIRSLGWRVMVVGCHGDPMIDRQMELAERLEKKGVDVVAQFDVGGYHAVKLEDPEKAKQFFVILKKFVVDSCTTKL,0.01,-2.0,s^(-1),wildtype,SABIO, +train_WT_idx002937,train,kcat,esmc,5,WT,2937,1.10.3.2,Rheinheimera sp.,catechol,CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC,MWLRAFILATLSASAAW,8.166667e-05,-4.087955152628825,s^(-1),wildtype,SABIO, +train_WT_idx002938,train,kcat,esmc,5,WT,2938,1.10.3.2,Geobacillus sp. JS12,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC,PLTPCPVQTPRLGKALIHCWTDPGQPLGEQQRVRRQRTETSEPTMRLHRLRARLSAVACGLLLLLVRGQGQDSASPIRTTHTGQVLGSLVHVKGANAGVQTFLGIPFAKPPLGPLRFAPPEPPESWSGVRDGTTHPAMCLQDLTAVESEFLSQFNMTFPSDSMSEDCLYLSIYTPAHSHEGSNLPVMVWIHGGALVFGMASLYDGSMLAALENVVVVIIQYRLGVLGFFSTGDKHATGNWGYLDQVAALRWVQQNIAHFGGNPDRVTIFGESAGGTSVSSLVVSPISQGLFHGAIMESGVALLPGLIASSADVISTVVANLSACDQVDSEALVGCLRGKSKEEILAINKPFKMIPGVVDGVFLPRHPQELLASADFQPVPSIVGVNNNEFGWLIPKVMRIYDTQKEMDREASQAALQKMLTLLMLPPTFGDLLREEYIGDNGDPQTLQAQFQEMMADSMFVIPALQVAHFQCSRAPVYFYEFQHQPSWLKNIRPPHMKADHVKFTEEEEQLSRKMMKYWANFARNGNPNGEGLPHWPLFDQEEQYLQLNLQPAVGRALKAHRLQFWKKALPQKIQELEEPEERHTEL,0.0002166667,-3.664207831262276,s^(-1),wildtype,SABIO, +train_WT_idx002939,train,kcat,esmc,5,WT,2939,1.10.3.2,Geobacillus sp. JS12,"2,6-dimethoxyphenol",CCc1c2c(nc3ccc(OC(=O)N4CCC(N5CCCCC5)CC4)cc13)-c1cc3c(c(=O)n1C2)COC(=O)[C@]3(O)CC,MERAVRVESGVLVGVVCLLLACPATATGPEVAQPEVDTTLGRVRGRQVGVKGTDRLVNVFLGIPFAQPPLGPDRFSAPHPAQPWEGVRDASTAPPMCLQDVESMNSSRFVLNGKQQIFSVSEDCLVLNVYSPAEVPAGSGRPVMVWVHGGALITGAATSYDGSALAAYGDVVVVTVQYRLGVLGFFSTGDEHAPGNQGFLDVVAALRWVQENIAPFGGDLNCVTVFGGSAGGSIISGLVLSPVAAGLFHRAITQSGVITTPGIIDSHPWPLAQKIANTLACSSSSPAEMVQCLQQKEGEELVLSKKLKNTIYPLTVDGTVFPKSPKELLKEKPFHSVPFLMGVNNHEFSWLIPRGWGLLDTMEQMSREDMLAISTPVLTSLDVPPEMMPTVIDEYLGSNSDAQAKCQAFQEFMGDVFINVPTVSFSRYLRDSGSPVFFYEFQHRPSSFAKIKPAWVKADHGAEGAFVFGGPFLMDESSRLAFPEATEEEKQLSLTMMAQWTHFARTGDPNSKALPPWPQFNQAEQYLEINPVPRAGQKFREAWMQFWSETLPSKIQQWHQKQKNRKAQEDL,1.5e-05,-4.823908740944319,s^(-1),wildtype,SABIO, +train_WT_idx002940,train,kcat,esmc,5,WT,2940,1.10.3.2,Geobacillus sp. JS12,guaiacol,CCc1ccc(OC(O)=NN2CCCCC2)c2cc3c(nc12)-c1cc2c(c(=O)n1C3)COC(=O)[C@]2(O)CC,MERAVRVESGVLVGVVCLLLACPATATGPEVAQPEVDTTLGRVRGRQVGVKGTDRLVNVFLGIPFAQPPLGPDRFSAPHPAQPWEGVRDASTAPPMCLQDVESMNSSRFVLNGKQQIFSVSEDCLVLNVYSPAEVPAGSGRPVMVWVHGGALITGAATSYDGSALAAYGDVVVVTVQYRLGVLGFFSTGDEHAPGNQGFLDVVAALRWVQENIAPFGGDLNCVTVFGGSAGGSIISGLVLSPVAAGLFHRAITQSGVITTPGIIDSHPWPLAQKIANTLACSSSSPAEMVQCLQQKEGEELVLSKKLKNTIYPLTVDGTVFPKSPKELLKEKPFHSVPFLMGVNNHEFSWLIPRGWGLLDTMEQMSREDMLAISTPVLTSLDVPPEMMPTVIDEYLGSNSDAQAKCQAFQEFMGDVFINVPTVSFSRYLRDSGSPVFFYEFQHRPSSFAKIKPAWVKADHGAEGAFVFGGPFLMDESSRLAFPEATEEEKQLSLTMMAQWTHFARTGDPNSKALPPWPQFNQAEQYLEINPVPRAGQKFREAWMQFWSETLPSKIQQWHQKQKNRKAQEDL,4.333333e-06,-5.363177935820095,s^(-1),wildtype,SABIO, +train_WT_idx002941,train,kcat,esmc,5,WT,2941,1.10.3.2,alpha proteobacterium Q-1,i-,CCC(=O)OCC(COC(=O)CC)OC(=O)CC,MWLLPLVLTSLASSATWAGQPASPPVVDTAQGRVLGKYVSLEGLAQPVAVFLGVPFAKPPLGSLRFAPPQPAEPWSFVKNTTSYPPMCCQDPVVEQMTSDLFTNGKERLTLEFSEDCLYLNIYTPADLTKRGRLPVMVWIHGGGLVLGGAPMYDGVVLAAHENVVVVAIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALHWVQENIANFGGDPGSVTIFGESAGGESVSVLVLSPLAKNLFHRAISESGVALTVALVRKDMKAAAKQIAVLAGCKTTTSAVFVHCLRQKSEDELLDLTLKMKFLTLDFHGDQRESHPFLPTVVDGVLLPKMPEEILAEKDFNTVPYIVGINKQEFGWLLPTMMGFPLSEGKLDQKTATSLLWKSYPIANIPEELTPVATDKYLGGTDDPVKKKDLFLDLMGDVVFGVPSVTVARQHRDAGAPTYMYEFQYRPSFSSDKKPKTVIGDHGDEIFSVFGFPLLKGDAPEEEVSLSKTVMKFWANFARSGNPNGEGLPHWPMYDQEEGYLQIGVNTQAAKRLKGEEVAFWNDLLSKEAAKKPPKIKHAEL,50.0,1.6989700043360187,s^(-1),wildtype,SABIO, +train_WT_idx002942,train,kcat,esmc,5,WT,2942,1.10.3.2,alpha proteobacterium Q-1,i-,CCC(=O)OCC(COC(=O)CC)OC(=O)CC,MLHLVCLALLCHVARGLPTQASHNAQPVINLGYARYQGVRLEAGVDEFLGMRYASPPIGDLRFRAPQDPPANQTLQSATEYGPICIGLDEEESPGDISEDCLFINVFKPSTATSQSKLPVWLFIQGGGYAENSNANYNGTQVIQASDDVIVFVTFNYRVGALGFLASEKVRQNGDLNAGLLDQRKALRWVKQYIEQFGGDPDHIVIHGVSAGAGSVAYHLSAYGGKDEGLFIGAIVESSFWPTQRTVSEMEFQFERFVNDTGCSSARDSLECLREQDIATIQKGNTGSPFPGGSSSPLPDWYFLPVTDGSLVPDELYNAFDAGNFIKVPVLVGDDTDEGSNFAYNASSSADVSRFFKNNYPNLTSQQLNEINQVYPRGKLLPRHAAYFGASSAAYGDATFTCPGNHVASSAARYLPNSVWNYRVNIIDESNIAGGIGVPHTFELPAIFGAGSTGTLSSDSSYLTYNAAIIPVTMHYFISFVQTLNPNTYRYATAPEWNTWGNGQRLRLQTNDTAMEAVPESSLQDCAFWKSLTVPMEV,60.0,1.7781512503836436,s^(-1),wildtype,SABIO, +train_WT_idx002943,train,kcat,esmc,5,WT,2943,1.10.3.2,Acinetobacter baumannii,guaiacol,CCC(=O)OCC(COC(=O)CC)OC(=O)CC,MVLKQRANYLGFLIVFFTAFLVEAVPIKRQSNSTVDSLPPLIPSRTSAPSSSPSTTDPEAPAMSRNGPLPSDVETKYGMALNATSYPDSVVQAMSIDGGIRAATSQEINELTYYTTLSANSYCRTVIPGATWDCIHCDATEDLKIIKTWSTLIYDTNAMVARGDSEKTIYIVFRGSSSIRNWIADLTFVPVSYPPVSGTKVHKGFLDSYGEVQNELVATVLDQFKQYPSYKVAVTGHSLGGATALLCALDLYQREEGLSSSNLFLYTQGQPRVGDPAFANYVVSTGIPYRRTVNERDIVPHLPPAAFGFLHAGEEYWITDNSPETVQVCTSDLETSDCSNSIVPFTSVLDHLSYFGINTGLCT,200.0,2.3010299956639813,s^(-1),wildtype,SABIO, +train_WT_idx002944,train,kcat,esmc,5,WT,2944,1.10.3.2,Acinetobacter baumannii,"1,2,3-trihydroxybenzene",CCC(=O)OCC(COC(=O)CC)OC(=O)CC,MRSSLVLFFVSAWTALASPIRREVSQDLFNQFNLFAQYSAAAYCGKNNDAPAGTNITCTGNACPEVEKADATFLYSFEDSGVGDVTGFLALDNTNKLIVLSFRGSRSIENWIGNLNFDLKEINDICSGCRGHDGFTSSWRSVADTLRQKVEDAVREHPDYRVVFTGHSLGGALATVAGADLRGNGYDIDVFSYGAPRVGNRAFAEFLTVQTGGTLYRITHTNDIVPRLPPREFGYSHSSPEYWIKSGTLVPVTRNDIVKIEGIDATGGNNQPNIPDIPAHLWYFGLIGTCL,225.0,2.3521825181113627,s^(-1),wildtype,SABIO, +train_WT_idx002945,train,kcat,esmc,5,WT,2945,1.10.3.2,Streptomyces griseoflavus,cu2+,CCC(=O)OCC(COC(=O)CC)OC(=O)CC,AEVCYSHLGCFSDEKPWAGTSQRPIKSLPSDPKKINTRFLLYTNENQNSYQLITATDIATIKASNFNLNRKTRFIIHGFTDSGENSWLSDMCKNMFQVEKVNCICVDWKGGSKAQYSQASQNIRVVGAEVAYLVQVLSTSLNYAPENVHIIGHSLGAHTAGEAGKRLNGLVGRITGLDPAEPYFQDTPEEVRLDPSDAKFVDVIHTDISPILPSLGFGMSQKVGHMDFFPNGGKDMPGCKTGISCNHHRSIEYYHSSILNPEGFLGYPCASYDEFQESGCFPCPAKGCPKMGHFADQYPGKTNAVEQTFFLNTGASDNFTRWRYKVTVTLSGEKDPSGNINVALLGKNGNSAQYQVFKGTLKPDASYTNSIDVELNVGTIQKVTFLWKRSGISVSKPKMGASRITVQSGKDGTKYNFCSSDIVQENVEQTLSPC,750.0,2.8750612633917,s^(-1),wildtype,SABIO, +train_WT_idx002946,train,kcat,esmc,5,WT,2946,1.10.3.2,Streptomyces griseoflavus,"2,6-dimethoxyphenol",C=COC(=O)CC,MWLLPLVLTSLASSATWAGQPASPPVVDTAQGRVLGKYVSLEGLAQPVAVFLGVPFAKPPLGSLRFAPPQPAEPWSFVKNTTSYPPMCCQDPVVEQMTSDLFTNGKERLTLEFSEDCLYLNIYTPADLTKRGRLPVMVWIHGGGLVLGGAPMYDGVVLAAHENVVVVAIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALHWVQENIANFGGDPGSVTIFGESAGGESVSVLVLSPLAKNLFHRAISESGVALTVALVRKDMKAAAKQIAVLAGCKTTTSAVFVHCLRQKSEDELLDLTLKMKFLTLDFHGDQRESHPFLPTVVDGVLLPKMPEEILAEKDFNTVPYIVGINKQEFGWLLPTMMGFPLSEGKLDQKTATSLLWKSYPIANIPEELTPVATDKYLGGTDDPVKKKDLFLDLMGDVVFGVPSVTVARQHRDAGAPTYMYEFQYRPSFSSDKKPKTVIGDHGDEIFSVFGFPLLKGDAPEEEVSLSKTVMKFWANFARSGNPNGEGLPHWPMYDQEEGYLQIGVNTQAAKRLKGEEVAFWNDLLSKEAAKKPPKIKHAEL,295.0,2.469822015978163,s^(-1),wildtype,SABIO, +train_WT_idx002947,train,kcat,esmc,5,WT,2947,1.10.3.2,Stenotrophomonas maltophilia,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",C=COC(=O)CC,MPLDPVIQQVLDQLNRMPAPDYKHLSAQQFRSQQSLFPPVKKEPVAEVREFDMDLPGRTLKVRMYRPEGVEPPYPALVYYHGGGWVVGDLETHDPVCRVLAKDGRAVVFSVDYRLAPEHKFPAAVEDAYDALQWIAERAADFHLDPARIAVGGDSAGGNLAAVTSILAKERGGPALAFQLLIYPSTGYDPAHPPASIEENAEGYLLTGGMMLWFRDQYLNSLEELTHPWFSPVLYPDLSGLPPAYIATAQYDPLRDVGKLYAEALNKAGVKVEIENFEDLIHGFAQFYSLSPGATKALVRIAEKLRDALA,980.0,2.991226075692495,s^(-1),wildtype,SABIO, +train_WT_idx002948,train,kcat,esmc,5,WT,2948,1.10.3.2,Stenotrophomonas maltophilia,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",C=COC(=O)CC,MLDMPIDPVYYQLAEYFDSLPKFDQFSSAREYREAINRIYEERNRQLSQHERVERVEDRTIKGRNGDIRVRVYQQKPDSPVLVYYHGGGFVICSIESHDALCRRIARLSNSTVVSVDYRLAPEHKFPAAVYDCYDATKWVAENAEELRIDPSKIFVGGDSAGGNLAAAVSIMARDSGEDFIKHQILIYPVVNFVAPTPSLLEFGEGLWILDQKIMSWFSEQYFSREEDKFNPLASVIFADLENLPPALIITAEYDPLRDEGEVFGQMLRRAGVEASIVRYRGVLHGFINYYPVLKAARDAINQIAALLVFD,200.0,2.3010299956639813,s^(-1),wildtype,SABIO, +train_WT_idx002949,train,kcat,esmc,5,WT,2949,1.10.3.2,Stenotrophomonas maltophilia,"2,6-dimethoxyphenol",C=COC(=O)CC,MVLKQRANYLGFLIVFFTAFLVEAVPIKRQSNSTVDSLPPLIPSRTSAPSSSPSTTDPEAPAMSRNGPLPSDVETKYGMALNATSYPDSVVQAMSIDGGIRAATSQEINELTYYTTLSANSYCRTVIPGATWDCIHCDATEDLKIIKTWSTLIYDTNAMVARGDSEKTIYIVFRGSSSIRNWIADLTFVPVSYPPVSGTKVHKGFLDSYGEVQNELVATVLDQFKQYPSYKVAVTGHSLGGATALLCALDLYQREEGLSSSNLFLYTQGQPRVGDPAFANYVVSTGIPYRRTVNERDIVPHLPPAAFGFLHAGEEYWITDNSPETVQVCTSDLETSDCSNSIVPFTSVLDHLSYFGINTGLCT,3675.0,3.565257343420214,s^(-1),wildtype,SABIO, +train_WT_idx002950,train,kcat,esmc,5,WT,2950,1.10.3.2,Geobacillus sp. WSUCF1,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",C=COC(=O)CCC,MWLLPLVLTSLASSATWAGQPASPPVVDTAQGRVLGKYVSLEGLAQPVAVFLGVPFAKPPLGSLRFAPPQPAEPWSFVKNTTSYPPMCCQDPVVEQMTSDLFTNGKERLTLEFSEDCLYLNIYTPADLTKRGRLPVMVWIHGGGLVLGGAPMYDGVVLAAHENVVVVAIQYRLGIWGFFSTGDEHSRGNWGHLDQVAALHWVQENIANFGGDPGSVTIFGESAGGESVSVLVLSPLAKNLFHRAISESGVALTVALVRKDMKAAAKQIAVLAGCKTTTSAVFVHCLRQKSEDELLDLTLKMKFLTLDFHGDQRESHPFLPTVVDGVLLPKMPEEILAEKDFNTVPYIVGINKQEFGWLLPTMMGFPLSEGKLDQKTATSLLWKSYPIANIPEELTPVATDKYLGGTDDPVKKKDLFLDLMGDVVFGVPSVTVARQHRDAGAPTYMYEFQYRPSFSSDKKPKTVIGDHGDEIFSVFGFPLLKGDAPEEEVSLSKTVMKFWANFARSGNPNGEGLPHWPMYDQEEGYLQIGVNTQAAKRLKGEEVAFWNDLLSKEAAKKPPKIKHAEL,460.0,2.6627578316815743,s^(-1),wildtype,SABIO, +train_WT_idx002951,train,kcat,esmc,5,WT,2951,1.10.3.2,Klebsiella sp. 601,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",C=COC(=O)CCC,MLHLVCLALLCHVARGLPTQASHNAQPVINLGYARYQGVRLEAGVDEFLGMRYASPPIGDLRFRAPQDPPANQTLQSATEYGPICIGLDEEESPGDISEDCLFINVFKPSTATSQSKLPVWLFIQGGGYAENSNANYNGTQVIQASDDVIVFVTFNYRVGALGFLASEKVRQNGDLNAGLLDQRKALRWVKQYIEQFGGDPDHIVIHGVSAGAGSVAYHLSAYGGKDEGLFIGAIVESSFWPTQRTVSEMEFQFERFVNDTGCSSARDSLECLREQDIATIQKGNTGSPFPGGSSSPLPDWYFLPVTDGSLVPDELYNAFDAGNFIKVPVLVGDDTDEGSNFAYNASSSADVSRFFKNNYPNLTSQQLNEINQVYPRGKLLPRHAAYFGASSAAYGDATFTCPGNHVASSAARYLPNSVWNYRVNIIDESNIAGGIGVPHTFELPAIFGAGSTGTLSSDSSYLTYNAAIIPVTMHYFISFVQTLNPNTYRYATAPEWNTWGNGQRLRLQTNDTAMEAVPESSLQDCAFWKSLTVPMEV,25.0,1.3979400086720377,s^(-1),wildtype,SABIO, +train_WT_idx002952,train,kcat,esmc,5,WT,2952,1.10.3.2,Klebsiella sp. 601,syringaldazine,C=COC(=O)CCCCCCCCCCC,MLPLWTLSLLLGAVAGKEVCYERLGCFSDDSPWSGITERPLHILPWSPKDVNTRFLLYTNENPNNFQEVAADSSSISGSNFKTNRKTRFIIHGFIDKGEENWLANVCKNLFKVESVNCICVDWKGGSRTGYTQASQNIRIVGAEVAYFVEFLQSAFGYSPSNVHVIGHSLGAHAAGEAGRRTNGTIGRITGLDPAEPCFQGTPELVRLDPSDAKFVDVIHTDGAPIVPNLGFGMSQVVGHLDFFPNGGVEMPGCKKNILSQIVDIDGIWEGTRDFAACNHLRSYKYYTDSIVNPDGFAGFPCASYNVFTANKCFPCPSGGCPQMGHYADRYPGKTNDVGQKFYLDTGDASNFARWRYKVSVTLSGKKVTGHILVSLFGNKGNSKQYEIFKGTLKPDSTHSNEFDSDVDVGDLQMVKFIWYNNVINPTLPRVGASKIIVETNVGKQFNFCSPETVREEVLLTLTPC,375.0,2.574031267727719,s^(-1),wildtype,SABIO, +train_WT_idx002953,train,kcat,esmc,5,WT,2953,1.10.3.2,Aquifex aeolicus,syringaldazine,C=COC(=O)CCCCCCCCCCC,MRSSLVLFFVSAWTALASPIRREVSQDLFNQFNLFAQYSAAAYCGKNNDAPAGTNITCTGNACPEVEKADATFLYSFEDSGVGDVTGFLALDNTNKLIVLSFRGSRSIENWIGNLNFDLKEINDICSGCRGHDGFTSSWRSVADTLRQKVEDAVREHPDYRVVFTGHSLGGALATVAGADLRGNGYDIDVFSYGAPRVGNRAFAEFLTVQTGGTLYRITHTNDIVPRLPPREFGYSHSSPEYWIKSGTLVPVTRNDIVKIEGIDATGGNNQPNIPDIPAHLWYFGLIGTCL,12000.0,4.079181246047625,s^(-1),wildtype,SABIO, +train_WT_idx002954,train,kcat,esmc,5,WT,2954,1.10.3.2,Staphylococcus haemolyticus,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",C=COC(=O)CCCCCCCCCCC,MAKKDEHLRKPEWLKIKLNTNENYTGLKKLMRENNLHTVCEEAKCPNIHECWAVRRTATFMILGSVCTRACRFCAVKTGLPTELDLQEPERVADSVALMNLKHAVITAVARDDQKDGGAGIFAETVRAIRRKSPFTTIEVLPSDMGGNYDNLKTLMDTRPDILNHNIETVRRLTPRVRARATYDRSLEFLRRAKEMQPDIPTKSSIMIGLGETKEEIIEVMDDLLANNVDIMAIGQYLQPTKKHLKVQKYYHPDEFAELKEIAMQKGFSHCEAGPLVRSSYHADEQVNEASKKRQAQA,145.0,2.161368002234975,s^(-1),wildtype,SABIO, +train_WT_idx002955,train,kcat,esmc,5,WT,2955,1.10.3.2,Pleurotus nebrodensis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",CCCC(=O)Oc1ccc([N+](=O)[O-])cc1,MRSSLVLFFVSAWTALASPIRREVSQDLFNQFNLFAQYSAAAYCGKNNDAPAGTNITCTGNACPEVEKADATFLYSFEDSGVGDVTGFLALDNTNKLIVLSFRGSRSIENWIGNLNFDLKEINDICSGCRGHDGFTSSWRSVADTLRQKVEDAVREHPDYRVVFTGHSLGGALATVAGADLRGNGYDIDVFSYGAPRVGNRAFAEFLTVQTGGTLYRITHTNDIVPRLPPREFGYSHSSPEYWIKSGTLVPVTRNDIVKIEGIDATGGNNQPNIPDIPAHLWYFGLIGTCL,580.0,2.7634279935629373,s^(-1),wildtype,SABIO, +train_WT_idx002957,train,kcat,esmc,5,WT,2957,1.10.3.2,Pleurotus nebrodensis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",CC(=O)Oc1ccc([N+](=O)[O-])cc1,MSEEVSKNLSETLFVKHKQAKETSALTQYMPTSQSLLDEIKEKNGFSWYRNLRRLQWVWQGVDPIEQEQVLARIASSKHSRTDEQWLDTVMGYHSGNWAYEWTRLGMEHQKRAGEMTNEAASEALFSASLCYSIAGYPHLKSDNLAIQAQVLANSAYLEAAKKSKYIIKQLEIPFEKGKITAHLHLTNTDKPHPVVIVSAGLDSLQTDMWRLFRDHLAKHDIAMLTVDMPSVGYSSKYPLTEDYSRLHQAVLNELFSIPYVDHHRVGLIGFRFGGNAMVRLSFLEQEKIKACVILGAPIHDIFASPQKLQQMPKMYLDVLASRLGKSVVDIYSLSGQMAAWSLKVQGFLSSRKTKVPILAMSLEGDPVSPYSDNQMVAFFSTYGKAKKISSKTITQGYEQSLDLAIKWLEDELLR,0.67,-0.17392519729917355,s^(-1),wildtype,SABIO, +train_WT_idx002958,train,kcat,esmc,5,WT,2958,1.10.3.2,Bacillus altitudinis,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",CCCC(=O)Oc1ccc([N+](=O)[O-])cc1,MIRMALKPLVAACLLASLSTAPQAAPSPYSTLVVFGDSLSDAGQFPDPAGPAGSTSRFTNRVGPTYQNGSGEIFGPTAPMLLGNQLGIAPGDLAASTSPVNAQQGIADGNNWAVGGYRTDQIYDSITAANGSLIERDNTLLRSRDGYLVDRARQGLGADPNALYYITGGGNDFLQGRILNDVQAQQAAGRLVDSVQALQQAGARYIVVWLLPDLGLTPATFGGPLQPFASQLSGTFNAELTAQLSQAGANVIPLNIPLLLKEGMANPASFGLAADQNLIGTCFSGNGCTMNPTYGINGSTPDPSKLLFNDSVHPTITGQRLIADYTYSLLSAPWELTLLPEMAHGTLRAYQDELRSQWQADWENWQNVGQWRGFVGGGGQRLDFDSQDSAASGDGNGYNLTLGGSYRIDEAWRAGVAAGFYRQKLEAGAKDSDYRMNSYMASAFVQYQENRWWADAALTGGYLDYDDLKRKFALGGGERSEKGDTNGHLWAFSARLGYDIAQQADSPWHLSPFVSADYARVEVDGYSEKGASATALDYDDQKRSSKRLGAGLQGKYAFGSDTQLFAEYAHEREYEDDTQDLTMSLNSLPGNRFTLEGYTPQDHLNRVSLGFSQKLAPELSLRGGYNWRKGEDDTQQSVSLALSLDF,247.0,2.392696953259666,s^(-1),wildtype,SABIO, +train_WT_idx002959,train,kcat,esmc,5,WT,2959,1.10.3.2,Streptomyces californicus,guaiacol,CCCC(=O)Oc1ccc([N+](=O)[O-])cc1,MRKAPLLRFTLASLALACSQALAGPSPYSTLIVFGDSLADAGQFPDLVGGTPGARFTNRDADGNFAPVSPMILGGRLGVAPGDLNPSTSVGIQPDGNNWAVGGYTTQQILDSITTTSETVIPPGNPNAGLVLRERPGYLANGLRADPNALYYLTGGGNDFLQGLVNSPADAVAAGARLAASAQALQQGGARYIMVWLLPDLGQTPNFSGTPQQNPLSLLSAAFNQSLISQLGQIDAQIIPLNIPLLLSEALASPSQFGLASDQNLVGTCYSGDSCVENPVYGINGTTPDPTKLLFNDSVHPTIAGQQLIADYAYSILAAPWELTLLPEMAHASLRAHQDELRNQWQTPWQAVGQWQAFVASGAQDLDFDGQHSAASGDGRGYNLTVGGSYRLNDAWRLGLAGGANRQKLEAGEQDSDYKLNSYMASAFAQYRQDRWWADAALTAGHLDYSDLKRTFALGVNDRSEKGDTDGEAWAMSGRLGYNLAADTSNWQLAPFISADYARVKVDGYDEKSGRSTALGFDDQERTSRRLGVGLLGSVQVLPSTRLFAEVAQEHEFEDDEQDVTMHLTSLPANDFTLTGYTPHSDLTRASLGVSHELVAGVHLRGNYNWRKSDELTQQGISVGVSVDF,218.0,2.338456493604605,s^(-1),wildtype,SABIO, +train_WT_idx002960,train,kcat,esmc,5,WT,2960,1.10.3.2,Salmonella typhimurium,cu2+,O=C(OCc1ccccc1)C1OC(O)[C@@H](O)C(O)[C@@H]1O,MKSTVASALLVLAGTAVQAQSGPWQQCGGIGWQGPFTCVSGHTCQVLNDWYHQCVPGGGPSPPPTSPPPTTPPPTSPPPTSPPPTSPPPTSPPPTSPPPTSPPPTSPPPTSPPPTSPPPTSPPPSSGSCPSTPGGLGSGNQRLPDPFTFHNGNTVTSAADFQCRQREVSSLIQQYELGQFPAPPQSVTSSYSGNTLSITVSDQGRSISFSVSISGGSGSKSPAIIAYGAPSIPVPNGVATIRFNNDDIAAQQSGSSRGQGKFYNLYGSGHSAGAMTAWAWGVARIIDALEKTPAAGIDPTRVGVTGCSRNGKGAMVAGALEPRIALTIPQESGSGGSACWRISNWQGQQGQNVQTPAQIITENVWLGPVFNNHANNVNALPFDHHQLAGLIAPRALYVIENSDMEWLGWTATYGCMAAARTQWEALGALDNFGFSQVGGNQHCSFNSGKQSAELNAFINKFLLQSGGGTTSILRTERNHGSFNLAEWTPWNVPNLR,0.79,-0.10237290870955856,s^(-1),wildtype,SABIO, +train_WT_idx002963,train,kcat,esmc,5,WT,2963,1.10.3.2,unknown prokaryotic organism,"2,6-dimethoxyphenol",CCCCCCCCCCCCCC(=O)O[C@H]1CC[C@@]2(C)C(=CC[C@H]3[C@@H]4CC[C@H]([C@H](C)CCCC(C)C)[C@@]4(C)CC[C@@H]32)C1,MESQVRGGTRWKRFAVVMVPSVAATAAIGVALAQGALAASFSVSGQSFKVTAQELNGTGFSQYGAIDQGYTLSGEKTAHPVAVSVFDTARIQKMCQSVVTPNIPLLGSVSLTLTAGDSADPEKQVNAKNLYIDVEDLGADAEFTNIDIGVAGKDISQGPGMKAGEVQKKQANPYGFAQQAEKAKLTDVKQTAWATTAGTFKLPGLKMKLQTGTHECY,23.5,1.3710678622717363,s^(-1),wildtype,SABIO, +train_WT_idx002964,train,kcat,esmc,5,WT,2964,1.10.3.2,Bacteroides thetaiotaomicron,syringaldazine,CCCCCCCCCCCCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1,MESQVRGGTRWKRFAVVMVPSVAATAAIGVALAQGALAASFSVSGQSFKVTAQELNGTGFSQYGAIDQGYTLSGEKTAHPVAVSVFDTARIQKMCQSVVTPNIPLLGSVSLTLTAGDSADPEKQVNAKNLYIDVEDLGADAEFTNIDIGVAGKDISQGPGMKAGEVQKKQANPYGFAQQAEKAKLTDVKQTAWATTAGTFKLPGLKMKLQTGTHECY,2.9,0.4623979978989561,s^(-1),wildtype,SABIO, +train_WT_idx002965,train,kcat,esmc,5,WT,2965,1.10.3.2,Bacillus subtilis,cu2+,CCCCCCCCCCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1,MESQVRGGTRWKRFAVVMVPSVAATAAIGVALAQGALAASFSVSGQSFKVTAQELNGTGFSQYGAIDQGYTLSGEKTAHPVAVSVFDTARIQKMCQSVVTPNIPLLGSVSLTLTAGDSADPEKQVNAKNLYIDVEDLGADAEFTNIDIGVAGKDISQGPGMKAGEVQKKQANPYGFAQQAEKAKLTDVKQTAWATTAGTFKLPGLKMKLQTGTHECY,4.5,0.6532125137753437,s^(-1),wildtype,SABIO, +train_WT_idx002967,train,kcat,esmc,5,WT,2967,1.10.3.2,Bacillus subtilis,syringaldazine,O=C(O)Cc1ccccc1,MAKLIALTLLGMGLALFRNHQSSYQTRLNALREVQPVELPNCNLVKGIETGSEDLEILPNGLAFISSGLKYPGIKSFNPNSPGKILLMDLNEEDPTVLELGITGSKFDVSSFNPHGISTFTDEDNAMYLLVVNHPDAKSTVELFKFQEEEKSLLHLKTIRHKLLPNLNDIVAVGPEHFYGTNDHYFLDPYLQSWEMYLGLAWSYVVYYSPSEVRVVAEGFDFANGINISPDGKYVYIAELLAHKIHVYEKHANWTLTPLKSLDFNTLVDNISVDPETGDLWVGCHPNGMKIFFYDSENPPASEVLRIQNILTEEPKVTQVYAENGTVLQGSTVASVYKGKLLIGTVFHKALYCEL,854.0,2.931457870689005,s^(-1),wildtype,SABIO, +train_WT_idx002968,train,kcat,esmc,5,WT,2968,1.10.3.2,unknown prokaryotic organism,cu2+,O=C1CCCCO1,MAKLIALTLLGMGLALFRNHQSSYQTRLNALREVQPVELPNCNLVKGIETGSEDLEILPNGLAFISSGLKYPGIKSFNPNSPGKILLMDLNEEDPTVLELGITGSKFDVSSFNPHGISTFTDEDNAMYLLVVNHPDAKSTVELFKFQEEEKSLLHLKTIRHKLLPNLNDIVAVGPEHFYGTNDHYFLDPYLQSWEMYLGLAWSYVVYYSPSEVRVVAEGFDFANGINISPDGKYVYIAELLAHKIHVYEKHANWTLTPLKSLDFNTLVDNISVDPETGDLWVGCHPNGMKIFFYDSENPPASEVLRIQNILTEEPKVTQVYAENGTVLQGSTVASVYKGKLLIGTVFHKALYCEL,421.0,2.6242820958356683,s^(-1),wildtype,SABIO, +train_WT_idx002969,train,kcat,esmc,5,WT,2969,1.10.3.2,unknown prokaryotic organism,catechol,CCCCCC1CCC(=O)O1,MAKLIALTLLGMGLALFRNHQSSYQTRLNALREVQPVELPNCNLVKGIETGSEDLEILPNGLAFISSGLKYPGIKSFNPNSPGKILLMDLNEEDPTVLELGITGSKFDVSSFNPHGISTFTDEDNAMYLLVVNHPDAKSTVELFKFQEEEKSLLHLKTIRHKLLPNLNDIVAVGPEHFYGTNDHYFLDPYLQSWEMYLGLAWSYVVYYSPSEVRVVAEGFDFANGINISPDGKYVYIAELLAHKIHVYEKHANWTLTPLKSLDFNTLVDNISVDPETGDLWVGCHPNGMKIFFYDSENPPASEVLRIQNILTEEPKVTQVYAENGTVLQGSTVASVYKGKLLIGTVFHKALYCEL,31.0,1.4913616938342726,s^(-1),wildtype,SABIO, +train_WT_idx002970,train,kcat,esmc,5,WT,2970,1.10.3.2,unknown prokaryotic organism,"2,2'-azino-bis(3-ethylbenzthiazoline-6-sulfonic acid)",CCC1CCC(=O)O1,MAKLIALTLLGMGLALFRNHQSSYQTRLNALREVQPVELPNCNLVKGIETGSEDLEILPNGLAFISSGLKYPGIKSFNPNSPGKILLMDLNEEDPTVLELGITGSKFDVSSFNPHGISTFTDEDNAMYLLVVNHPDAKSTVELFKFQEEEKSLLHLKTIRHKLLPNLNDIVAVGPEHFYGTNDHYFLDPYLQSWEMYLGLAWSYVVYYSPSEVRVVAEGFDFANGINISPDGKYVYIAELLAHKIHVYEKHANWTLTPLKSLDFNTLVDNISVDPETGDLWVGCHPNGMKIFFYDSENPPASEVLRIQNILTEEPKVTQVYAENGTVLQGSTVASVYKGKLLIGTVFHKALYCEL,44.0,1.6434526764861874,s^(-1),wildtype,SABIO, +train_WT_idx002972,train,kcat,esmc,5,WT,2972,1.10.3.2,unknown prokaryotic organism,cu2+,CCCCCCCC/C=C\CCCCCCCC(=O)OCC(COC(=O)CCCCCCC/C=C\CCCCCCCC)OC(=O)CCCCCCC/C=C\CCCCCCCC,MVSFISISQGVSLCLLVSSMMLGSSAVPVSGKSGSSNTAVSASDNAALPPLISSRCAPPSNKGSKSDLQAEPYNMQKNTEWYESHGGNLTSIGKRDDNLVGGMTLDLPSDAPPISLSSSTNSASDGGKVVAATTAQIQEFTKYAGIAATAYCRSVVPGNKWDCVQCQKWVPDGKIITTFTSLLSDTNGYVLRSDKQKTIYLVFRGTNSFRSAITDIVFNFSDYKPVKGAKVHAGFLSSYEQVVNDYFPVVQEQLTAHPTYKVIVTGHSLGGAQALLAGMDLYQREPRLSPKNLSIFTVGGPRVGNPTFAYYVESTGIPFQRTVHKRDIVPHVPPQSFGFLHPGVESWIKSGTSNVQICTSEIETKDCSNSIVPFTSILDHLSYFDINEGSCL,5162.0,3.71281800020785,s^(-1),wildtype,SABIO, +train_WT_idx002974,train,kcat,esmc,5,WT,2974,1.10.3.2,unknown prokaryotic organism,syringaldazine,CC(=O)Oc1ccc([N+](=O)[O-])cc1,MAKEILVAYGVDIDAVAGWLGSYGGEDSPDDISRGLFAGEVGIPRLLKLFKKYHLPATWFSPGHSIETFSEQMKMIVDAGHEVGAHGYSHENPIAMTAKQEEDVLLKSVELIKDLTGKAPTGYVAPWWEFSNITNELLLKHGFKYDHSLMHNDFTPYYVRVGDSWSKIDYSLEAKDWMKPLIRGVETDLVEIPANWYLDDLPPMMFIKKSPNSFGFVSPHDIGQMWIDQFDWVYREMDYAVFSMTIHPDVSARPQVLLMHEKIIEHINKHEGVRWVTFNEIADDFLKRNPRKK,20.15,1.3042750504771283,s^(-1),wildtype,SABIO, +train_WT_idx002975,train,kcat,esmc,5,WT,2975,1.10.5.1,Homo sapiens,menadione,CC(=O)Oc1ccc([N+](=O)[O-])cc1,MKEGKHFVLVHGACHGGWSWYKLKPLLEAAGHKVTALDLAASGTDLRKIEELRTLYDYTLPLMELMESLSADEKVILVGHSLGGMNLGLAMEKYPQKIYAAVFLAAFMPDSVHNSSFVLEQYNERTPAENWLDTQFLPYGSPEEPLTSMFFGPKFLAHKLYQLCSPEDLALASSLVRPSSLFMEDLSKAKYFTDERFGSVKRVYIVCTEDKGIPEEFQRWQIDNIGVTEAIEIKGADHMAMLCEPQKLCASLLEIAHKYN,0.25,-0.6020599913279624,s^(-1),wildtype,SABIO, +train_WT_idx002976,train,kcat,esmc,5,WT,2976,1.10.5.1,Homo sapiens,menadione,CC(=O)SCC[N+](C)(C)C,MRPPQCLLHTPSLASPLLLLLLWLLGGGVGAEGREDAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPGGTGGNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLSDTPEALINAGDFHGLQVLVGVVKDEGSYFLVYGAPGFSKDNESLISRAEFLAGVRVGVPQVSDLAAEAVVLHYTDWLHPEDPARLREALSDVVGDHNVVCPVAQLAGRLAAQGARVYAYVFEHRASTLSWPLWMGVPHGYEIEFIFGIPLDPSRNYTAEEKIFAQRLMRYWANFARTGDPNEPRDPKAPQWPPYTAGAQQYVSLDLRPLEVRRGLRAQACAFWNRFLPKLLSATDTLDEAERQWKAEFHRWSSYMVHWKNQFDHYSKQDRCSDL,6166.667,3.7900504971587283,s^(-1),wildtype,SABIO, +train_WT_idx002978,train,kcat,esmc,5,WT,2978,1.10.5.1,Homo sapiens,"5-(aziridin-1-yl)-2,4-dinitrobenzamide",CCCSC(C)=O,MRPPQCLLHTPSLASPLLLLLLWLLGGGVGAEGREDAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPGGTGGNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLSDTPEALINAGDFHGLQVLVGVVKDEGSYFLVYGAPGFSKDNESLISRAEFLAGVRVGVPQVSDLAAEAVVLHYTDWLHPEDPARLREALSDVVGDHNVVCPVAQLAGRLAAQGARVYAYVFEHRASTLSWPLWMGVPHGYEIEFIFGIPLDPSRNYTAEEKIFAQRLMRYWANFARTGDPNEPRDPKAPQWPPYTAGAQQYVSLDLRPLEVRRGLRAQACAFWNRFLPKLLSATDTLDEAERQWKAEFHRWSSYMVHWKNQFDHYSKQDRCSDL,183.3333,2.263241355811941,s^(-1),wildtype,SABIO, +train_WT_idx002979,train,kcat,esmc,5,WT,2979,1.10.5.1,Homo sapiens,"1-(beta-d-ribofuranosyl)-1,4-dihydronicotinamide",CC[N+](C)(CC)CCCn1c2cc(=N)ccc-2c2ccc([NH3+])cc2c1-c1ccccc1,MRPPQCLLHTPSLASPLLLLLLWLLGGGVGAEGREDAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPGGTGGNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLSDTPEALINAGDFHGLQVLVGVVKDEGSYFLVYGAPGFSKDNESLISRAEFLAGVRVGVPQVSDLAAEAVVLHYTDWLHPEDPARLREALSDVVGDHNVVCPVAQLAGRLAAQGARVYAYVFEHRASTLSWPLWMGVPHGYEIEFIFGIPLDPSRNYTAEEKIFAQRLMRYWANFARTGDPNEPRDPKAPQWPPYTAGAQQYVSLDLRPLEVRRGLRAQACAFWNRFLPKLLSATDTLDEAERQWKAEFHRWSSYMVHWKNQFDHYSKQDRCSDL,866.6667,2.937852109954789,s^(-1),wildtype,SABIO, +train_WT_idx002980,train,kcat,esmc,5,WT,2980,1.11.1.1,Enterococcus faecalis,h2o2,CCC(=O)SCC[N+](C)(C)C,MRPPQCLLHTPSLASPLLLLLLWLLGGGVGAEGREDAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPGGTGGNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLSDTPEALINAGDFHGLQVLVGVVKDEGSYFLVYGAPGFSKDNESLISRAEFLAGVRVGVPQVSDLAAEAVVLHYTDWLHPEDPARLREALSDVVGDHNVVCPVAQLAGRLAAQGARVYAYVFEHRASTLSWPLWMGVPHGYEIEFIFGIPLDPSRNYTAEEKIFAQRLMRYWANFARTGDPNEPRDPKAPQWPPYTAGAQQYVSLDLRPLEVRRGLRAQACAFWNRFLPKLLSATDTLDEAERQWKAEFHRWSSYMVHWKNQFDHYSKQDRCSDL,1335.1935,3.1255442094403607,s^(-1),wildtype,SABIO, +train_WT_idx002981,train,kcat,esmc,5,WT,2981,1.11.1.1,Enterococcus faecalis,h2o2,CC(=O)SCC[N+](C)(C)C,MRPPWYPLHTPSLAFPLLFLLLSLLGGGARAEGREDPQLLVRVRGGQLRGIRLKAPGGPVSAFLGIPFAEPPVGSRRFMPPEPKRPWSGVLDATTFQNVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPASPTPVLIWIYGGGFYSGAASLDVYDGRFLAQVEGAVLVSMNYRVGTFGFLALPGSREAPGNVGLLDQRLALQWVQENIAAFGGDPMSVTLFGESAGAASVGMHILSLPSRSLFHRAVLQSGTPNGPWATVSAGEARRRATLLARLVGCPPGGAGGNDTELIACLRTRPAQDLVDHEWHVLPQESIFRFSFVPVVDGDFLSDTPEALINTGDFQDLQVLVGVVKDEGSYFLVYGVPGFSKDNESLISRAQFLAGVRIGVPQASDLAAEAVVLHYTDWLHPEDPTHLRDAMSAVVGDHNVVCPVAQLAGRLAAQGARVYAYIFEHRASTLTWPLWMGVPHGYEIEFIFGLPLDPSLNYTTEERIFAQRLMKYWTNFARTGDPNDPRDSKSPQWPPYTTAAQQYVSLNLKPLEVRRGLRAQTCAFWNRFLPKLLSATDTLDEAERQWKAEFHRWSSYMVHWKNQFDHYSKQERCSDL,2333.333,3.367976723252521,s^(-1),wildtype,SABIO, +train_WT_idx002982,train,kcat,esmc,5,WT,2982,1.11.1.1,Enterococcus faecalis,h2o2,COC(=O)/C=C/c1ccc(O)c(OC)c1,MMLTSAILLLTLGVQLSHADDSSRENFSNRCDQLAKEIHIPNVTVNFVEYVANGTNVTLADNPPSCGQSNQVVLADLCRVAMEVTTSNQSQITLEAWFPENYTGRFLSTGNGGLAGCIQYVDMAYASSMGFATVGANGGHNGTSGESFYHNPDIVEDLSWRSVHTGVVVGKELTKKFYHEGFHKSYYLGCSTGGRQGFKAVQEFVHDFDGVVAGCPAFNFVNLNSWSGHFYPITGNSSADTFLTTAQWTLVQQSVMEQCDSLDGAVDGVIEAIDQCHPVFEQLICRPGQNASECLTGKQVNTAQLVLSPIYGTKGEFLYPRMQPGVENVDMYITYNGDPFAYSTDWYKYVVFSDPNWDPATLNAQDYEIALAQNPSNIQTFEGDLSAFRDAGAKVLTYHGTADPIITGETSKVYYRHVAETMNAAPEELDEFYRYFRIGGMSHCGGGTGATAIGNVLSAQWSNDPDANVLMAMVRWVEEGVAPEYIRGASLGSGPGAKVEYTRRHCKYPTRNVYVGPGNWTDENAWKCIL,9.65,0.9845273133437926,s^(-1),wildtype,SABIO, +train_WT_idx002983,train,kcat,esmc,5,WT,2983,1.11.1.1,Enterococcus faecalis,h2o2,CCCC(=O)Oc1ccc([N+](=O)[O-])cc1,MPPHAARPGPAQNRRGRAMAVITPRRERSSLLSRALRFTAAAATALVTAVSLAAPAHAANPYERGPNPTDALLEARSGPFSVSEERASRFGADGFGGGTIYYPRENNTYGAVAISPGYTGTQASVAWLGERIASHGFVVITIDTNTTLDQPDSRARQLNAALDYMINDASSAVRSRIDSSRLAVMGHSMGGGGTLRLASQRPDLKAAIPLTPWHLNKNWSSVRVPTLIIGADLDTIAPVLTHARPFYNSLPTSISKAYLELDGATHFAPNIPNKIIGKYSVAWLKRFVDNDTRYTQFLCPGPRDGLFGEVEEYRSTCPF,330.5,2.519171463821659,s^(-1),wildtype,SABIO, +train_WT_idx002984,train,kcat,esmc,5,WT,2984,1.11.1.1,Enterococcus faecalis,nadh,CCCC(=O)Oc1ccc([N+](=O)[O-])cc1,MAVMTPRRERSSLLSRALQVTAAAATALVTAVSLAAPAHAANPYERGPNPTDALLEASSGPFSVSEENVSRLSASGFGGGTIYYPRENNTYGAVAISPGYTGTEASIAWLGERIASHGFVVITIDTITTLDQPDSRAEQLNAALNHMINRASSTVRSRIDSSRLAVMGHSMGGGGTLRLASQRPDLKAAIPLTPWHLNKNWSSVTVPTLIIGADLDTIAPVATHAKPFYNSLPSSISKAYLELDGATHFAPNIPNKIIGKYSVAWLKRFVDNDTRYTQFLCPGPRDGLFGEVEEYRSTCPF,141.95,2.152135396861876,s^(-1),wildtype,SABIO, +train_WT_idx002985,train,kcat,esmc,5,WT,2985,1.11.1.1,Enterococcus faecalis,nadh,CC(=O)Oc1ccc([N+](=O)[O-])cc1,MSVTTPRRETSLLSRALRATAAAATAVVATVALAAPAQAANPYERGPNPTESMLEARSGPFSVSEERASRFGADGFGGGTIYYPRENNTYGAIAISPGYTGTQSSIAWLGERIASHGFVVIAIDTNTTLDQPDSRARQLNAALDYMLTDASSAVRNRIDASRLAVMGHSMGGGGTLRLASQRPDLKAAIPLTPWHLNKSWRDITVPTLIIGAEYDTIASVTLHSKPFYNSIPSPTDKAYLELDGASHFAPNITNKTIGMYSVAWLKRFVDEDTRYTQFLCPGPRTGLLSDVEEYRSTCPF,2.06,0.31386722036915343,s^(-1),wildtype,SABIO, +train_WT_idx002986,train,kcat,esmc,5,WT,2986,1.11.1.1,Enterococcus faecalis,nadh,CC(=O)Oc1ccc([N+](=O)[O-])cc1,MANPYERGPNPTDALLEASSGPFSVSEENVSRLSASGFGGGTIYYPRENNTYGAVAISPGYTGTEASIAWLGERIASHGFVVITIDTITTLDQPDSRAEQLNAALNHMINRASSTVRSRIDSSRLAVMGHSMGGGGTLRLASQRPDLKAAIPLTPWHLNKNWSSVTVPTLIIGADLDTIAPVATHAKPFYNSLPSSISKAYLELDGATHFAPNIPNKIIGKYSVAWLKRFVDNDTRYTQFLCPGPRDGLFGEVEEYRSTCPF,323.95,2.5104779842813456,s^(-1),wildtype,SABIO, +train_WT_idx002987,train,kcat,esmc,5,WT,2987,1.11.1.1,Enterococcus faecalis,nadh,CCCC(=O)Oc1ccc([N+](=O)[O-])cc1,MANPYERGPNPTDALLEARSGPFSVSEERASRFGADGFGGGTIYYPRENNTYGAVAISPGYTGTQASVAWLGERIASHGFVVITIDTNTTLDQPDSRARQLNAALDYMINDASSAVRSRIDSSRLAVMGHSMGGGGTLRLASQRPDLKAAIPLTPWHLNKNWSSVRVPTLIIGADLDTIAPVLTHARPFYNSLPTSISKAYLELDGATHFAPNIPNKIIGKYSVAWLKRFVDNDTRYTQFLCPGPRDGLFGEVEEYRSTCPF,10.65,1.0273496077747566,s^(-1),wildtype,SABIO, +train_WT_idx002988,train,kcat,esmc,5,WT,2988,1.11.1.1,Enterococcus faecalis,nadh,CCC(=O)SCC[N+](C)(C)C,MHSKVTIICIRFLFWFLLLCMLIGKSHTEDDIIIATKNGKVRGMNLTVFGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKWSDIWNATKYANSCCQNIDQSFPGFHGSEMWNPNTDLSEDCLYLNVWIPAPKPKNATVLIWIYGGGFQTGTSSLHVYDGKFLARVERVIVVSMNYRVGALGFLALPGNPEAPGNMGLFDQQLALQWVQKNIAAFGGNPKSVTLFGESAGAASVSLHLLSPGSHSLFTRAILQSGSFNAPWAVTSLYEARNRTLNLAKLTGCSRENETEIIKCLRNKDPQEILLNEAFVVPYGTPLSVNFGPTVDGDFLTDMPDILLELGQFKKTQILVGVNKDEGTAFLVYGAPGFSKDNNSIITRKEFQEGLKIFFPGVSEFGKESILFHYTDWVDDQRPENYREALGDVVGDYNFICPALEFTKKFSEWGNNAFFYYFEHRSSKLPWPEWMGVMHGYEIEFVFGLPLERRDNYTKAEEILSRSIVKRWANFAKYGNPNETQNNSTSWPVFKSTEQKYLTLNTESTRIMTKLRAQQCRFWTSFFPKVLEMTGNIDEAEWEWKAGFHRWNNYMMDWKNQFNDYTSKKESCVGL,859.9834999999999,2.9344901187695043,s^(-1),wildtype,SABIO, +train_WT_idx002989,train,kcat,esmc,5,WT,2989,1.11.1.1,Enterococcus faecalis,nadh,CCCC(=O)SCC[N+](C)(C)C,MHSKVTIICIRFLFWFLLLCMLIGKSHTEDDIIIATKNGKVRGMNLTVFGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKWSDIWNATKYANSCCQNIDQSFPGFHGSEMWNPNTDLSEDCLYLNVWIPAPKPKNATVLIWIYGGGFQTGTSSLHVYDGKFLARVERVIVVSMNYRVGALGFLALPGNPEAPGNMGLFDQQLALQWVQKNIAAFGGNPKSVTLFGESAGAASVSLHLLSPGSHSLFTRAILQSGSFNAPWAVTSLYEARNRTLNLAKLTGCSRENETEIIKCLRNKDPQEILLNEAFVVPYGTPLSVNFGPTVDGDFLTDMPDILLELGQFKKTQILVGVNKDEGTAFLVYGAPGFSKDNNSIITRKEFQEGLKIFFPGVSEFGKESILFHYTDWVDDQRPENYREALGDVVGDYNFICPALEFTKKFSEWGNNAFFYYFEHRSSKLPWPEWMGVMHGYEIEFVFGLPLERRDNYTKAEEILSRSIVKRWANFAKYGNPNETQNNSTSWPVFKSTEQKYLTLNTESTRIMTKLRAQQCRFWTSFFPKVLEMTGNIDEAEWEWKAGFHRWNNYMMDWKNQFNDYTSKKESCVGL,258.33335,2.4121804758056458,s^(-1),wildtype,SABIO, +train_WT_idx002990,train,kcat,esmc,5,WT,2990,1.11.1.1,Enterococcus faecalis,"2-methyl-5-hydroxy-1,4-naphthoquinone",CCCC(=O)CC(O)=N[C@H]1CCOC1=O,MTVKKLYFVPAGRCMLDHSSVNSTLTPGELLDLPVWCYLLETEEGPILVDTGMPESAVNNEGLFNGTFVEGQVLPKMTEEDRIVNILKRVGYEPEDLLYIISSHLHFDHAGGNGAFINTPIIVQRAEYEAAQHSEEYLKECILPNLNYKIIEGDYEVVPGVQLLHTPGHTPGHQSLLIETEKSGPVLLTIDASYTKENFENEVPFAGFDSELALSSIKRLKEVVMKEKPIVFFGHDIEQERGCKVFPEYI,22.68,1.355643050220869,s^(-1),wildtype,SABIO, +train_WT_idx002991,train,kcat,esmc,5,WT,2991,1.11.1.1,Enterococcus faecalis,"1,4-naphthoquinone",CCCCCC(O)=N[C@H]1CCOC1=O,MTVKKLYFVPAGRCMLDHSSVNSTLTPGELLDLPVWCYLLETEEGPILVDTGMPESAVNNEGLFNGTFVEGQVLPKMTEEDRIVNILKRVGYEPEDLLYIISSHLHFDHAGGNGAFINTPIIVQRAEYEAAQHSEEYLKECILPNLNYKIIEGDYEVVPGVQLLHTPGHTPGHQSLLIETEKSGPVLLTIDASYTKENFENEVPFAGFDSELALSSIKRLKEVVMKEKPIVFFGHDIEQERGCKVFPEYI,35.67,1.5523031093383541,s^(-1),wildtype,SABIO, +train_WT_idx002992,train,kcat,esmc,5,WT,2992,1.11.1.1,Enterococcus faecalis,"2,5-dimethyl-1,4-benzoquinone",CC(O)CC(O)=N[C@H]1CCOC1=O,MTVKKLYFVPAGRCMLDHSSVNSTLTPGELLDLPVWCYLLETEEGPILVDTGMPESAVNNEGLFNGTFVEGQVLPKMTEEDRIVNILKRVGYEPEDLLYIISSHLHFDHAGGNGAFINTPIIVQRAEYEAAQHSEEYLKECILPNLNYKIIEGDYEVVPGVQLLHTPGHTPGHQSLLIETEKSGPVLLTIDASYTKENFENEVPFAGFDSELALSSIKRLKEVVMKEKPIVFFGHDIEQERGCKVFPEYI,29.3,1.4668676203541096,s^(-1),wildtype,SABIO, +train_WT_idx002993,train,kcat,esmc,5,WT,2993,1.11.1.1,Enterococcus faecalis,"2,3-dichloro-1,4-naphthoquinone",CCCCCCCC(O)=N[C@H]1CCOC1=O,MTVKKLYFVPAGRCMLDHSSVNSTLTPGELLDLPVWCYLLETEEGPILVDTGMPESAVNNEGLFNGTFVEGQVLPKMTEEDRIVNILKRVGYEPEDLLYIISSHLHFDHAGGNGAFINTPIIVQRAEYEAAQHSEEYLKECILPNLNYKIIEGDYEVVPGVQLLHTPGHTPGHQSLLIETEKSGPVLLTIDASYTKENFENEVPFAGFDSELALSSIKRLKEVVMKEKPIVFFGHDIEQERGCKVFPEYI,27.53,1.4398062113933303,s^(-1),wildtype,SABIO, +train_WT_idx002994,train,kcat,esmc,5,WT,2994,1.11.1.1,Enterococcus faecalis,hexacyanoferrate(iii),CC1(C)[C@H](C=C(Cl)Cl)[C@H]1C(=O)OCc1cccc(Oc2ccccc2)c1,MTVTDIILIHGALNRGACYDAVVPLLEARGYRVHAPDLTGHTPGDGGHLSVVDMEHYTRPVADILARAEGQSILLGHSLGGASISWLAQHHPDKVAGLIYLTAVLTAPGITPETFVLPGEPNRGTPHALDLIQPVDEGRGLQADFSRLERLREVFMGDYPGEGMPPAEQFIQTQSTVPFGTPNPMEGRALEIPRLYIEALDDVVIPIAVQRQMQKEFPGPVAVVSLPASHAPYYSMPERLAEAIADFADAPAEYRQTATKAGPDRPAGADGGRADRADLP,3.03,0.481442628502305,s^(-1),wildtype,SABIO, +train_WT_idx002995,train,kcat,esmc,5,WT,2995,1.11.1.1,Enterococcus faecalis,"2-hydroxy-1,4-naphthoquinone",CC1(C)C(C(=O)OC(C#N)c2cccc(Oc3ccccc3)c2)C1(C)C,MTVTDIILIHGALNRGACYDAVVPLLEARGYRVHAPDLTGHTPGDGGHLSVVDMEHYTRPVADILARAEGQSILLGHSLGGASISWLAQHHPDKVAGLIYLTAVLTAPGITPETFVLPGEPNRGTPHALDLIQPVDEGRGLQADFSRLERLREVFMGDYPGEGMPPAEQFIQTQSTVPFGTPNPMEGRALEIPRLYIEALDDVVIPIAVQRQMQKEFPGPVAVVSLPASHAPYYSMPERLAEAIADFADAPAEYRQTATKAGPDRPAGADGGRADRADLP,2.61,0.41664050733828095,s^(-1),wildtype,SABIO, +train_WT_idx002996,train,kcat,esmc,5,WT,2996,1.11.1.10,Curvularia inaequalis,br-,CC1(C)[C@@H](C=C(Cl)Cl)[C@@H]1C(=O)OC(C#N)c1cccc(Oc2ccccc2)c1,MTVTDIILIHGALNRGACYDAVVPLLEARGYRVHAPDLTGHTPGDGGHLSVVDMEHYTRPVADILARAEGQSILLGHSLGGASISWLAQHHPDKVAGLIYLTAVLTAPGITPETFVLPGEPNRGTPHALDLIQPVDEGRGLQADFSRLERLREVFMGDYPGEGMPPAEQFIQTQSTVPFGTPNPMEGRALEIPRLYIEALDDVVIPIAVQRQMQKEFPGPVAVVSLPASHAPYYSMPERLAEAIADFADAPAEYRQTATKAGPDRPAGADGGRADRADLP,2.53,0.40312052117581787,s^(-1),wildtype,SABIO, +train_WT_idx002997,train,kcat,esmc,5,WT,2997,1.11.1.10,Curvularia inaequalis,h2o2,Cc1c(COC(=O)[C@@H]2[C@H](/C=C(\Cl)C(F)(F)F)C2(C)C)cccc1-c1ccccc1,MTVTDIILIHGALNRGACYDAVVPLLEARGYRVHAPDLTGHTPGDGGHLSVVDMEHYTRPVADILARAEGQSILLGHSLGGASISWLAQHHPDKVAGLIYLTAVLTAPGITPETFVLPGEPNRGTPHALDLIQPVDEGRGLQADFSRLERLREVFMGDYPGEGMPPAEQFIQTQSTVPFGTPNPMEGRALEIPRLYIEALDDVVIPIAVQRQMQKEFPGPVAVVSLPASHAPYYSMPERLAEAIADFADAPAEYRQTATKAGPDRPAGADGGRADRADLP,0.44,-0.3565473235138126,s^(-1),wildtype,SABIO, +train_WT_idx002998,train,kcat,esmc,5,WT,2998,1.11.1.13,Phanerochaete chrysosporium,mn2+,CC(=O)Oc1ccc([N+](=O)[O-])cc1,MTVTDIILIHGALNRGACYDAVVPLLEARGYRVHAPDLTGHTPGDGGHLSVVDMEHYTRPVADILARAEGQSILLGHSLGGASISWLAQHHPDKVAGLIYLTAVLTAPGITPETFVLPGEPNRGTPHALDLIQPVDEGRGLQADFSRLERLREVFMGDYPGEGMPPAEQFIQTQSTVPFGTPNPMEGRALEIPRLYIEALDDVVIPIAVQRQMQKEFPGPVAVVSLPASHAPYYSMPERLAEAIADFADAPAEYRQTATKAGPDRPAGADGGRADRADLP,183.0,2.2624510897304293,s^(-1),wildtype,SABIO, +train_WT_idx002999,train,kcat,esmc,5,WT,2999,1.11.1.16,Pleurotus eryngii,h2o2,[Zn+2],MVTLIVATTADPASINPAAALLAMPGWTAGPILPPDIKSFSNKQTRVIQHDRSIVKEDDLDLRWEEATGEVVDEVIFLSRHTAVSNRPALTVHPIGVLHLKDGESPPQGGKPGWAALPSTRIGPWFRLLKKMAEAHGLVPEFEITLEATHHGPITNKPTMFLEIGSTEEYWKRQDAAQVMALLMWEGLGLGGSEEVGKWKSETGKRKVLLGIGGGHYAPRHMDIALKDDIWVGHLLSGYSLPMEDPTQTKTTPGENYIGGNWRQSIKAAFEATKASFPGGEILAHLDHKSFKGWQKKAITEFLAEESINVGKPNDFT,300.0,2.4771212547196626,s^(-1),wildtype,SABIO, +train_WT_idx003000,train,kcat,esmc,5,WT,3000,1.11.1.16,Pleurotus eryngii,h2o2,N[C@@H](CCC(O)=N[C@@H](CSC=O)C(O)=NCC(=O)O)C(=O)O,MELIEKHVSFGGWQNMYRHYSQSLKCEMNVGVYLPPKAANEKLPVLYWLSGLTCNEQNFITKSGMQRYAAEHNIIVVAPDTSPRGSHVADADRYDLGQGAGFYLNATQAPWNEHYKMYDYIRNELPDLVMHHFPATAKKSISGHSMGGLGALVLALRNPDEYVSVSAFSPIVSPSQVPWGQQAFAAYLAENKDAWLDYDPVSLISQGQRVAEIMVDQGLSDDFYAEQLRTPNLEKICQEMNIKTLIRYHEGYDHSYYFVSSFIGEHIAYHANKLNMR,28.5,1.4548448600085102,s^(-1),wildtype,SABIO, +train_WT_idx003002,train,kcat,esmc,5,WT,3002,1.11.1.16,Pleurotus eryngii,h2o2,C[C@@H](O)C(=O)SC[C@H](N=C(O)CC[C@H](N)C(=O)O)C(O)=NCC(=O)O,MEMLEEHRCFEGWQQRWRHDSSTLNCPMTFSIFLPPPRDHTPPPVLYWLSGLTCNDENFTTKAGAQRVAAELGIVLVMPDTSPRGEKVANDDGYDLGQGAGFYLNATQPPWATHYRMYDYLRDELPALVQSQFNVSDRCAISGHSMGGHGALIMALKNPGKYTSVSAFAPIVNPCSVPWGIKAFSSYLGEDKNAWLEWDSCALMYASNAQDAIPTLIDQGDNDQFLADQLQPAVLAEAARQKAWPMTLRIQPGYDHSYYFIASFIEDHLRFHAQYLLK,1.02,0.00860017176191757,s^(-1),wildtype,SABIO, +train_WT_idx003003,train,kcat,esmc,5,WT,3003,1.11.1.16,Pleurotus eryngii,"2,6-dimethoxyphenol",N[C@@H](CCC(O)=N[C@@H](CSC=O)C(O)=NCC(=O)O)C(=O)O,MEMLEEHRCFEGWQQRWRHDSSTLNCPMTFSIFLPPPRDHTPPPVLYWLSGLTCNDENFTTKAGAQRVAAELGIVLVMPDTSPRGEKVANDDGYDLGQGAGFYLNATQPPWATHYRMYDYLRDELPALVQSQFNVSDRCAISGHSMGGHGALIMALKNPGKYTSVSAFAPIVNPCSVPWGIKAFSSYLGEDKNAWLEWDSCALMYASNAQDAIPTLIDQGDNDQFLADQLQPAVLAEAARQKAWPMTLRIQPGYDHSYYFIASFIEDHLRFHAQYLLK,6.51,0.8135809885681919,s^(-1),wildtype,SABIO, +train_WT_idx003004,train,kcat,esmc,5,WT,3004,1.11.1.16,Pleurotus eryngii,"2,6-dimethoxyphenol",CCCCCC(=O)Oc1ccc([N+](=O)[O-])cc1,MEMLEEHRCFEGWQQRWRHDSSTLNCPMTFSIFLPPPRDHTPPPVLYWLSGLTCNDENFTTKAGAQRVAAELGIVLVMPDTSPRGEKVANDDGYDLGQGAGFYLNATQPPWATHYRMYDYLRDELPALVQSQFNVSDRCAISGHSMGGHGALIMALKNPGKYTSVSAFAPIVNPCSVPWGIKAFSSYLGEDKNAWLEWDSCALMYASNAQDAIPTLIDQGDNDQFLADQLQPAVLAEAARQKAWPMTLRIQPGYDHSYYFIASFIEDHLRFHAQYLLK,0.49,-0.3098039199714864,s^(-1),wildtype,SABIO, +train_WT_idx003005,train,kcat,esmc,5,WT,3005,1.11.1.16,Amycolatopsis sp.,reactive black 5,CCCCCC/C=C\CCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MIRRCFQVAARLGHHRGLLEAPRILPRLNPASAFGSSTDSMFSRFLPEKTDLKDYALPNASWCSDMLSLYQEFLEKTKSSGWIKLPSFKSNRDHIRGLKLPSGLAVSSDKGDCRIFTRCIQVEGQGFEYVIFFQPTQKKSVCLFQPGSYLEGPPGFAHGGSLAAMMDETFSKTAFLAGEGLFTLSLNIRFKNLIPVDSLVVMDVELDKIEDQKLYMSCIAHSRDQQTVYAKSSGVFLQLQLEEESPQ,11.5,1.0606978403536118,s^(-1),wildtype,SABIO, +train_WT_idx003006,train,kcat,esmc,5,WT,3006,1.11.1.16,Pleurotus eryngii,h2o2,CCCCCCCCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MIRRCFQVAARLGHHRGLLEAPRILPRLNPASAFGSSTDSMFSRFLPEKTDLKDYALPNASWCSDMLSLYQEFLEKTKSSGWIKLPSFKSNRDHIRGLKLPSGLAVSSDKGDCRIFTRCIQVEGQGFEYVIFFQPTQKKSVCLFQPGSYLEGPPGFAHGGSLAAMMDETFSKTAFLAGEGLFTLSLNIRFKNLIPVDSLVVMDVELDKIEDQKLYMSCIAHSRDQQTVYAKSSGVFLQLQLEEESPQ,1.2,0.07918124604762482,s^(-1),wildtype,SABIO, +train_WT_idx003007,train,kcat,esmc,5,WT,3007,1.11.1.16,Pleurotus eryngii,h2o2,CCCCC/C=C\C/C=C\CCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MIRRCFQVAARLGHHRGLLEAPRILPRLNPASAFGSSTDSMFSRFLPEKTDLKDYALPNASWCSDMLSLYQEFLEKTKSSGWIKLPSFKSNRDHIRGLKLPSGLAVSSDKGDCRIFTRCIQVEGQGFEYVIFFQPTQKKSVCLFQPGSYLEGPPGFAHGGSLAAMMDETFSKTAFLAGEGLFTLSLNIRFKNLIPVDSLVVMDVELDKIEDQKLYMSCIAHSRDQQTVYAKSSGVFLQLQLEEESPQ,12.2,1.0863598306747482,s^(-1),wildtype,SABIO, +train_WT_idx003008,train,kcat,esmc,5,WT,3008,1.11.1.16,Pleurotus eryngii,reactive black 5,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MIRRCFQVAARLGHHRGLLEAPRILPRLNPASAFGSSTDSMFSRFLPEKTDLKDYALPNASWCSDMLSLYQEFLEKTKSSGWIKLPSFKSNRDHIRGLKLPSGLAVSSDKGDCRIFTRCIQVEGQGFEYVIFFQPTQKKSVCLFQPGSYLEGPPGFAHGGSLAAMMDETFSKTAFLAGEGLFTLSLNIRFKNLIPVDSLVVMDVELDKIEDQKLYMSCIAHSRDQQTVYAKSSGVFLQLQLEEESPQ,1.4,0.14612803567823798,s^(-1),wildtype,SABIO, +train_WT_idx003010,train,kcat,esmc,5,WT,3010,1.11.1.20,Mus musculus,prostamide h2,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])O)[C@@H](O)C([O-])=NCCC([O-])=NCCSC(=O)Cc1cccc([O-])c1,MTSMTQSLREVIKAMTKARNFERVLGKITLVSAAPGKVICEMKVEEEHTNAIGTLHGGLTATLVDNISTMALLCTERGAPGVSVDMNITYMSPAKLGEDIVITAHVLKQGKTLAFTSVDLTNKATGKLIAQGRHTKHLGN,1.44,0.15836249209524964,s^(-1),wildtype,SABIO, +train_WT_idx003011,train,kcat,esmc,5,WT,3011,1.11.1.20,Mus musculus,t-butylhydroperoxide,CCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MTSMTQSLREVIKAMTKARNFERVLGKITLVSAAPGKVICEMKVEEEHTNAIGTLHGGLTATLVDNISTMALLCTERGAPGVSVDMNITYMSPAKLGEDIVITAHVLKQGKTLAFTSVDLTNKATGKLIAQGRHTKHLGN,0.016,-1.7958800173440752,s^(-1),wildtype,SABIO, +train_WT_idx003012,train,kcat,esmc,5,WT,3012,1.11.1.20,Mus musculus,cumene hydroperoxide,C/C=C/C(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MTSMTQSLREVIKAMTKARNFERVLGKITLVSAAPGKVICEMKVEEEHTNAIGTLHGGLTATLVDNISTMALLCTERGAPGVSVDMNITYMSPAKLGEDIVITAHVLKQGKTLAFTSVDLTNKATGKLIAQGRHTKHLGN,0.014,-1.853871964321762,s^(-1),wildtype,SABIO, +train_WT_idx003013,train,kcat,esmc,5,WT,3013,1.11.1.20,Mus musculus,cumene hydroperoxide,CC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MTSMTQSLREVIKAMTKARNFERVLGKITLVSAAPGKVICEMKVEEEHTNAIGTLHGGLTATLVDNISTMALLCTERGAPGVSVDMNITYMSPAKLGEDIVITAHVLKQGKTLAFTSVDLTNKATGKLIAQGRHTKHLGN,0.054,-1.2676062401770316,s^(-1),wildtype,BRENDA, +train_WT_idx003015,train,kcat,esmc,5,WT,3015,1.11.1.6,Burkholderia pseudomallei,nadh,CCCCCCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MTSMTQSLREVIKAMTKARNFERVLGKITLVSAAPGKVICEMKVEEEHTNAIGTLHGGLTATLVDNISTMALLCTERGAPGVSVDMNITYMSPAKLGEDIVITAHVLKQGKTLAFTSVDLTNKATGKLIAQGRHTKHLGN,0.0044,-2.3565473235138126,s^(-1),wildtype,SABIO, +train_WT_idx003016,train,kcat,esmc,5,WT,3016,1.11.1.6,Burkholderia pseudomallei,h2o2,CCCCCC/C=C\CCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MTSMTQSLREVIKAMTKARNFERVLGKITLVSAAPGKVICEMKVEEEHTNAIGTLHGGLTATLVDNISTMALLCTERGAPGVSVDMNITYMSPAKLGEDIVITAHVLKQGKTLAFTSVDLTNKATGKLIAQGRHTKHLGN,0.017,-1.7695510786217261,s^(-1),wildtype,SABIO, +train_WT_idx003017,train,kcat,esmc,5,WT,3017,1.11.1.6,Aspergillus niger,h2o2,CCCCCCCCCCCCCCCCCC(=O)SCCN=C(O)CCN=C(O)[C@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O,MTSMTQSLREVIKAMTKARNFERVLGKITLVSAAPGKVICEMKVEEEHTNAIGTLHGGLTATLVDNISTMALLCTERGAPGVSVDMNITYMSPAKLGEDIVITAHVLKQGKTLAFTSVDLTNKATGKLIAQGRHTKHLGN,0.011,-1.958607314841775,s^(-1),wildtype,SABIO, +train_WT_idx003018,train,kcat,esmc,5,WT,3018,1.11.1.6,Bacteroides 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+train_WT_idx003052,train,kcat,esmc,5,WT,3052,1.11.1.7,Armoracia rusticana,h2o2,[Mg+2],MTDQAAFDTNIVTLTRFVMEEGRKARGTGEMTQLLNSLCTAVKAISTAVRKAGIAHLYGIAGSTNVTGDQVKKLDVLSNDLVINVLKSSFATCVLVSEEDKNAIIVEPEKRGKYVVCFDPLDGSSNIDCLVSIGTIFGIYRKNSTDEPSEKDALQPGRNLVAAGYALYGSATMLVLAMVNGVNCFMLDPAIGEFILVDRDVKIKKKGSIYSINEGYAKEFDPAITEYIQRKKFPPDNSAPYGARYVGSMVADVHRTLVYGGIFMYPANKKSPKGKLRLLYECNPMAYVMEKAGGLATTGKEAVLDIVPTDIHQRAPIILGSPEDVTELLEIYQKHAAK,21.0,1.3222192947339193,s^(-1),wildtype,SABIO, +train_WT_idx003053,train,kcat,esmc,5,WT,3053,1.11.1.7,Armoracia rusticana,h2o2,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,MTDQAAFDTNIVTLTRFVMEEGRKARGTGEMTQLLNSLCTAVKAISTAVRKAGIAHLYGIAGSTNVTGDQVKKLDVLSNDLVINVLKSSFATCVLVSEEDKNAIIVEPEKRGKYVVCFDPLDGSSNIDCLVSIGTIFGIYRKNSTDEPSEKDALQPGRNLVAAGYALYGSATMLVLAMVNGVNCFMLDPAIGEFILVDRDVKIKKKGSIYSINEGYAKEFDPAITEYIQRKKFPPDNSAPYGARYVGSMVADVHRTLVYGGIFMYPANKKSPKGKLRLLYECNPMAYVMEKAGGLATTGKEAVLDIVPTDIHQRAPIILGSPEDVTELLEIYQKHAAK,18.0,1.255272505103306,s^(-1),wildtype,SABIO, +train_WT_idx003054,train,kcat,esmc,5,WT,3054,1.11.1.7,Armoracia rusticana,h2o2,O=P(O)(O)OC[C@H]1O[C@@](CO)(OP(=O)(O)O)[C@@H](O)[C@@H]1O,MADQAPFDTDVNTLTRFVMEEGRKARGTGELTQLLNSLCTAVKAISSAVRKAGIAHLYGIAGSTNVTGDQVKKLDVLSNDLVMNMLKSSFATCVLVSEEDKHAIIVEPEKRGKYVVCFDPLDGSSNIDCLVSVGTIFGIYRKKSTDEPSEKDALQPGRNLVAAGYALYGSATMLVLAMDCGVNCFMLDPAIGEFILVDKDVKIKKKGKIYSLNEGYARDFDPAVTEYIQRKKFPPDNSAPYGARYVGSMVADVHRTLVYGGIFLYPANKKSPNGKLRLLYECNPMAYVMEKAGGMATTGKEAVLDVIPTDIHQRAPVILGSPDDVLEFLKVYEKHSAQ,20.8,1.3180633349627615,s^(-1),wildtype,SABIO, +train_WT_idx003056,train,kcat,esmc,5,WT,3056,1.11.1.7,Armoracia rusticana,h2o2,O=P(O)(O)OC[C@H]1O[C@@](O)(COP(=O)(O)O)[C@@H](O)[C@@H]1O,MKWDEIGKNIAKEIEKEILPYFGRKDKSYVVGTSPSGDETEIFDKISEDIALKYLKSLNVNIVSEELGVIDNSSEWTVVIDPIDGSFNFINGIPFFAFCFGVFKNNEPYYGLTYEFLTKSFYEAYKGKGAYLNGRKIKVKDFNPNNIVISYYPSKKIDLEKLRNKVKRVRIFGAFGLEMCYVAKGTLDAVFDVRPKVRAVDIASSYIICKEAGALITDENGDELKFDLNATDRLNIIVANSKEMLDIILDLL,8.4,0.9242792860618817,s^(-1),wildtype,SABIO, +train_WT_idx003059,train,kcat,esmc,5,WT,3059,1.11.1.7,Armoracia rusticana,h2o2,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,MIRLAAIDVDGTLTDRDRLISTKAIESIRSAEKKGLTVSLLSGNVIPVVYALKIFLGINGPVFGENGGIMFDNDGSIKKFFSNEGTNKFLEEMSKRTSMRSILTNRWREASTGFDIDPEDVDYVRKEAESRGFVIFYSGYSWHLMNRGEDKAFAVNKLKEMYSLEYDEILVIGDSNNDMPMFQLPVRKACPANATDNIKAVSDFVSDYSYGEEIGQIFKHFELM,2.69,0.42975228000240795,s^(-1),wildtype,SABIO, +train_WT_idx003062,train,kcat,esmc,5,WT,3062,1.11.1.7,Armoracia rusticana,h2o2,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MRKITQAISAVCLLFALNSSAVALASSPSPLNPGTNVARLAEQAPIHWVSVAQIENSLAGRPPMAVGFDIDDTVLFSSPGFWRGKKTFSPESEDYLKNPVFWEKMNNGWDEFSIPKEVARQLIDMHVRRGDAIFFVTGRSPTKTETVSKTLADNFHIPATNMNPVIFAGDKPGQNTKSQWLQDKNIRIFYGDSDNDITAARDVGARGIRILRASNSTYKPLPQAGAFGEEVIVNSEY,26.0,1.414973347970818,s^(-1),wildtype,SABIO, +train_WT_idx003064,train,kcat,esmc,5,WT,3064,1.11.1.7,Armoracia rusticana,h2o2,N=c1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(O)n1,MRKITQAISAVCLLFALNSSAVALASSPSPLNPGTNVARLAEQAPIHWVSVAQIENSLAGRPPMAVGFDIDDTVLFSSPGFWRGKKTFSPESEDYLKNPVFWEKMNNGWDEFSIPKEVARQLIDMHVRRGDAIFFVTGRSPTKTETVSKTLADNFHIPATNMNPVIFAGDKPGQNTKSQWLQDKNIRIFYGDSDNDITAARDVGARGIRILRASNSTYKPLPQAGAFGEEVIVNSEY,91.0,1.9590413923210936,s^(-1),wildtype,SABIO, +train_WT_idx003065,train,kcat,esmc,5,WT,3065,1.11.1.7,Armoracia rusticana,h2o2,N=c1nc(O)c2ncn([C@H]3C[C@H](O)[C@@H](COP(=O)(O)O)O3)c2[nH]1,MRKITQAISAVCLLFALNSSAVALASSPSPLNPGTNVARLAEQAPIHWVSVAQIENSLAGRPPMAVGFDIDDTVLFSSPGFWRGKKTFSPESEDYLKNPVFWEKMNNGWDEFSIPKEVARQLIDMHVRRGDAIFFVTGRSPTKTETVSKTLADNFHIPATNMNPVIFAGDKPGQNTKSQWLQDKNIRIFYGDSDNDITAARDVGARGIRILRASNSTYKPLPQAGAFGEEVIVNSEY,15.0,1.1760912590556813,s^(-1),wildtype,SABIO, +train_WT_idx003066,train,kcat,esmc,5,WT,3066,1.11.1.7,Armoracia rusticana,h2o2,O=C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,MRKITQAISAVCLLFALNSSAVALASSPSPLNPGTNVARLAEQAPIHWVSVAQIENSLAGRPPMAVGFDIDDTVLFSSPGFWRGKKTFSPESEDYLKNPVFWEKMNNGWDEFSIPKEVARQLIDMHVRRGDAIFFVTGRSPTKTETVSKTLADNFHIPATNMNPVIFAGDKPGQNTKSQWLQDKNIRIFYGDSDNDITAARDVGARGIRILRASNSTYKPLPQAGAFGEEVIVNSEY,4.9,0.6901960800285137,s^(-1),wildtype,SABIO, +train_WT_idx003067,train,kcat,esmc,5,WT,3067,1.11.1.7,Armoracia rusticana,h2o2,O=P(O)(O)OC(CO)CO,MRKITQAISAVCLLFALNSSAVALASSPSPLNPGTNVARLAEQAPIHWVSVAQIENSLAGRPPMAVGFDIDDTVLFSSPGFWRGKKTFSPESEDYLKNPVFWEKMNNGWDEFSIPKEVARQLIDMHVRRGDAIFFVTGRSPTKTETVSKTLADNFHIPATNMNPVIFAGDKPGQNTKSQWLQDKNIRIFYGDSDNDITAARDVGARGIRILRASNSTYKPLPQAGAFGEEVIVNSEY,2.9,0.4623979978989561,s^(-1),wildtype,SABIO, +train_WT_idx003068,train,kcat,esmc,5,WT,3068,1.11.1.7,Armoracia rusticana,h2o2,Cc1cc(=O)oc2cc(OP(=O)(O)O)ccc12,MDMWTALLILQALLLPSLADGATPALRFVAVGDWGGVPNAPFHTAREMANAKEIARTVQILGADFILSLGDNFYFTGVQDINDKRFQETFEDVFSDRSLRKVPWYVLAGNHDHLGNVSAQIAYSKISKRWNFPSPFYRLHFKIPQTNVSVAIFMLDTVTLCGNSDDFLSQQPERPRDVKLARTQLSWLKKQLAAAREDYVLVAGHYPVWSIAEHGPTHCLVKQLRPLLATYGVTAYLCGHDHNLQYLQDENGVGYVLSGAGNFMDPSKRHQRKVPNGYLRFHYGTEDSLGGFAYVEISSKEMTVTYIEASGKSLFKTRLPRRARP,121.0,2.0827853703164503,s^(-1),wildtype,SABIO, +train_WT_idx003069,train,kcat,esmc,5,WT,3069,1.11.1.7,Armoracia rusticana,h2o2,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MDMWTALLILQALLLPSLADGATPALRFVAVGDWGGVPNAPFHTAREMANAKEIARTVQILGADFILSLGDNFYFTGVQDINDKRFQETFEDVFSDRSLRKVPWYVLAGNHDHLGNVSAQIAYSKISKRWNFPSPFYRLHFKIPQTNVSVAIFMLDTVTLCGNSDDFLSQQPERPRDVKLARTQLSWLKKQLAAAREDYVLVAGHYPVWSIAEHGPTHCLVKQLRPLLATYGVTAYLCGHDHNLQYLQDENGVGYVLSGAGNFMDPSKRHQRKVPNGYLRFHYGTEDSLGGFAYVEISSKEMTVTYIEASGKSLFKTRLPRRARP,119.0,2.0755469613925306,s^(-1),wildtype,SABIO, 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rusticana,h2o2,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MDMWTALLILQALLLPSLADGATPALRFVAVGDWGGVPNAPFHTAREMANAKEIARTVQILGADFILSLGDNFYFTGVQDINDKRFQETFEDVFSDRSLRKVPWYVLAGNHDHLGNVSAQIAYSKISKRWNFPSPFYRLHFKIPQTNVSVAIFMLDTVTLCGNSDDFLSQQPERPRDVKLARTQLSWLKKQLAAAREDYVLVAGHYPVWSIAEHGPTHCLVKQLRPLLATYGVTAYLCGHDHNLQYLQDENGVGYVLSGAGNFMDPSKRHQRKVPNGYLRFHYGTEDSLGGFAYVEISSKEMTVTYIEASGKSLFKTRLPRRARP,86.0,1.9344984512435677,s^(-1),wildtype,SABIO, +train_WT_idx003072,train,kcat,esmc,5,WT,3072,1.11.1.7,Armoracia rusticana,h2o2,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MDMWTALLILQALLLPSLADGATPALRFVAVGDWGGVPNAPFHTAREMANAKEIARTVQILGADFILSLGDNFYFTGVQDINDKRFQETFEDVFSDRSLRKVPWYVLAGNHDHLGNVSAQIAYSKISKRWNFPSPFYRLHFKIPQTNVSVAIFMLDTVTLCGNSDDFLSQQPERPRDVKLARTQLSWLKKQLAAAREDYVLVAGHYPVWSIAEHGPTHCLVKQLRPLLATYGVTAYLCGHDHNLQYLQDENGVGYVLSGAGNFMDPSKRHQRKVPNGYLRFHYGTEDSLGGFAYVEISSKEMTVTYIEASGKSLFKTRLPRRARP,58.0,1.7634279935629373,s^(-1),wildtype,SABIO, +train_WT_idx003074,train,kcat,esmc,5,WT,3074,1.11.1.7,Armoracia rusticana,h2o2,C=C(OP(=O)(O)O)C(=O)O,MDMWTALLILQALLLPSLADGATPALRFVAVGDWGGVPNAPFHTAREMANAKEIARTVQILGADFILSLGDNFYFTGVQDINDKRFQETFEDVFSDRSLRKVPWYVLAGNHDHLGNVSAQIAYSKISKRWNFPSPFYRLHFKIPQTNVSVAIFMLDTVTLCGNSDDFLSQQPERPRDVKLARTQLSWLKKQLAAAREDYVLVAGHYPVWSIAEHGPTHCLVKQLRPLLATYGVTAYLCGHDHNLQYLQDENGVGYVLSGAGNFMDPSKRHQRKVPNGYLRFHYGTEDSLGGFAYVEISSKEMTVTYIEASGKSLFKTRLPRRARP,2.0,0.3010299956639812,s^(-1),wildtype,SABIO, +train_WT_idx003075,train,kcat,esmc,5,WT,3075,1.11.1.7,Armoracia rusticana,h2o2,[Mo].[O-].[O-].[O].[O],MDMWTALLILQALLLPSLADGATPALRFVAVGDWGGVPNAPFHTAREMANAKEIARTVQILGADFILSLGDNFYFTGVQDINDKRFQETFEDVFSDRSLRKVPWYVLAGNHDHLGNVSAQIAYSKISKRWNFPSPFYRLHFKIPQTNVSVAIFMLDTVTLCGNSDDFLSQQPERPRDVKLARTQLSWLKKQLAAAREDYVLVAGHYPVWSIAEHGPTHCLVKQLRPLLATYGVTAYLCGHDHNLQYLQDENGVGYVLSGAGNFMDPSKRHQRKVPNGYLRFHYGTEDSLGGFAYVEISSKEMTVTYIEASGKSLFKTRLPRRARP,121.0,2.0827853703164503,s^(-1),wildtype,SABIO, +train_WT_idx003076,train,kcat,esmc,5,WT,3076,1.11.1.7,Armoracia rusticana,h2o2,O=C1O[C@H]([C@@H](O)CO)C([O-])=C1O,MDMWTALLILQALLLPSLADGATPALRFVAVGDWGGVPNAPFHTAREMANAKEIARTVQILGADFILSLGDNFYFTGVQDINDKRFQETFEDVFSDRSLRKVPWYVLAGNHDHLGNVSAQIAYSKISKRWNFPSPFYRLHFKIPQTNVSVAIFMLDTVTLCGNSDDFLSQQPERPRDVKLARTQLSWLKKQLAAAREDYVLVAGHYPVWSIAEHGPTHCLVKQLRPLLATYGVTAYLCGHDHNLQYLQDENGVGYVLSGAGNFMDPSKRHQRKVPNGYLRFHYGTEDSLGGFAYVEISSKEMTVTYIEASGKSLFKTRLPRRARP,121.0,2.0827853703164503,s^(-1),wildtype,SABIO, +train_WT_idx003077,train,kcat,esmc,5,WT,3077,1.11.1.7,Armoracia rusticana,h2o2,Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C,MSMSNSLKKLSSCVLIDLDGTLINTDGVVGDILRKYLCKYGKQWDGRESLKIVGKTPVEAATTIVEDYELPCKVDEFNSEFYPLFSAQMDKIKSLPGANRLIRHLKCHGVPVALASNSSRANIESKISYHEGWKECFSVIVGSDEVSKGKPSPDIFLEAAKRLKKDPADCLVIEDSVPGVMAGKAAGTKVIAVPSLPKQTHLYTSADEVINSLLDIRLEKWGLPPFQDWIENTLPIDPWHIGGPVIKGFGRGSKVLGIPTANLSTKDYADELVEHPSGVYFGWAGLAKRGVFKMVMSIGWNPYFNNKEKTIEPWLLHDFTEDFYGEELRLIIVGYIRPEANFSSLESLIAKIHEDREVAEKALDLPSYAKFKGDPYLTK,1.291,0.11092624226642028,s^(-1),wildtype,SABIO, +train_WT_idx003079,train,kcat,esmc,5,WT,3079,1.11.1.7,Armoracia rusticana,h2o2,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,MRLVVVGLWCLILGLILNPTKFCDAGVTSSYVRKSLSALPNAEDVDMPWDSDVFAVPSGYNAPQQVHITQGDYEGRGVIISWTTPYDKAGANKVVYWSENSKSQKRAMGTVVTYKYYNYTSAFIHHCTIKDLEYDTKYYYRLGFGDAKRQFWFVTPPKPGPDVPYVFGLIGDIGQTHDSNTTLTHYEQNSAKGQAVLFMGDLSYSNRWPNHDNNRWDTWGRFSERSVAYQPWIWTAGNHEIDYAPDIGEYQPFVPFTNRYPTPHEASGSGDPLWYAIKRASAHIIVLSSYSGFVKYSPQYKWFTSELEKVNRSETPWLIVLVHAPLYNSYEAHYMEGEAMRAIFEPYFVYYKVDIVFSGHVHSYERSERVSNVAYNIVNAKCTPVSDESAPVYITIGDGGNSEGLASEMTQPQPSYSAFREASFGHGIFDIKNRTHAHFSWHRNQDGASVEADSLWLLNRYWASEDASSMSAM,2160.0,3.334453751150931,s^(-1),wildtype,SABIO, +train_WT_idx003080,train,kcat,esmc,5,WT,3080,1.11.1.7,Armoracia rusticana,h2o2,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,MRLVVVGLWCLILGLILNPTKFCDAGVTSSYVRKSLSALPNAEDVDMPWDSDVFAVPSGYNAPQQVHITQGDYEGRGVIISWTTPYDKAGANKVVYWSENSKSQKRAMGTVVTYKYYNYTSAFIHHCTIKDLEYDTKYYYRLGFGDAKRQFWFVTPPKPGPDVPYVFGLIGDIGQTHDSNTTLTHYEQNSAKGQAVLFMGDLSYSNRWPNHDNNRWDTWGRFSERSVAYQPWIWTAGNHEIDYAPDIGEYQPFVPFTNRYPTPHEASGSGDPLWYAIKRASAHIIVLSSYSGFVKYSPQYKWFTSELEKVNRSETPWLIVLVHAPLYNSYEAHYMEGEAMRAIFEPYFVYYKVDIVFSGHVHSYERSERVSNVAYNIVNAKCTPVSDESAPVYITIGDGGNSEGLASEMTQPQPSYSAFREASFGHGIFDIKNRTHAHFSWHRNQDGASVEADSLWLLNRYWASEDASSMSAM,230.0,2.361727836017593,s^(-1),wildtype,SABIO, +train_WT_idx003081,train,kcat,esmc,5,WT,3081,1.11.1.7,Armoracia rusticana,h2o2,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MGVVEGLLALALVLSACVMCNGGSSSPFIRKVEKTVDMPLDSDVFAVPPGYNAPQQVHITQGDLVGKAVIVSWVTVDEPGSSEVHYWSENSDKKKIAEGKLVTYRFFNYSSGFIHHTTIRNLEYKTKYYYEVGLGNTTRQFWFVTPPEIGPDVPYTFGLIGDLGQSFDSNKTLSHYELNPRKGQTVLFVGDLSYADNYPNHDNIRWDSWGRFTERSVAYQPWIWTAGNHENHFAPEIGETVPFKPYTHRYHVPYKASQSTSPFWYSIKRASAHIIVLASYSAYGKYTPQYKWLEKELPKVNRTETPWLIVLMHSPWYNSYNYHYMEGETMRVMYEPWFVQYKVDVVFAGHVHAYERSERVSNVAYNIVNGLCAPVNDKSAPVYITIGDGGTLEGLATNMTEPQPKYSAFREASFGHAIFDITNRTHAHYSWHRNQDGVAVEADSLWSFNRYWHPVDDSTAHVSH,100.0,2.0,s^(-1),wildtype,SABIO, +train_WT_idx003083,train,kcat,esmc,5,WT,3083,1.11.1.7,Armoracia rusticana,h2o2,O=P([O-])([O-])OP(=O)([O-])[O-],MGVVEGLLALALVLSACVMCNGGSSSPFIRKVEKTVDMPLDSDVFAVPPGYNAPQQVHITQGDLVGKAVIVSWVTVDEPGSSEVHYWSENSDKKKIAEGKLVTYRFFNYSSGFIHHTTIRNLEYKTKYYYEVGLGNTTRQFWFVTPPEIGPDVPYTFGLIGDLGQSFDSNKTLSHYELNPRKGQTVLFVGDLSYADNYPNHDNIRWDSWGRFTERSVAYQPWIWTAGNHENHFAPEIGETVPFKPYTHRYHVPYKASQSTSPFWYSIKRASAHIIVLASYSAYGKYTPQYKWLEKELPKVNRTETPWLIVLMHSPWYNSYNYHYMEGETMRVMYEPWFVQYKVDVVFAGHVHAYERSERVSNVAYNIVNGLCAPVNDKSAPVYITIGDGGTLEGLATNMTEPQPKYSAFREASFGHAIFDITNRTHAHYSWHRNQDGVAVEADSLWSFNRYWHPVDDSTAHVSH,120.0,2.0791812460476247,s^(-1),wildtype,SABIO, +train_WT_idx003084,train,kcat,esmc,5,WT,3084,1.11.1.7,Armoracia rusticana,h2o2,O=P(O)(O)OC(CO)CO,MGVVEGLLALALVLSACVMCNGGSSSPFIRKVEKTVDMPLDSDVFAVPPGYNAPQQVHITQGDLVGKAVIVSWVTVDEPGSSEVHYWSENSDKKKIAEGKLVTYRFFNYSSGFIHHTTIRNLEYKTKYYYEVGLGNTTRQFWFVTPPEIGPDVPYTFGLIGDLGQSFDSNKTLSHYELNPRKGQTVLFVGDLSYADNYPNHDNIRWDSWGRFTERSVAYQPWIWTAGNHENHFAPEIGETVPFKPYTHRYHVPYKASQSTSPFWYSIKRASAHIIVLASYSAYGKYTPQYKWLEKELPKVNRTETPWLIVLMHSPWYNSYNYHYMEGETMRVMYEPWFVQYKVDVVFAGHVHAYERSERVSNVAYNIVNGLCAPVNDKSAPVYITIGDGGTLEGLATNMTEPQPKYSAFREASFGHAIFDITNRTHAHYSWHRNQDGVAVEADSLWSFNRYWHPVDDSTAHVSH,50.0,1.6989700043360187,s^(-1),wildtype,SABIO, +train_WT_idx003085,train,kcat,esmc,5,WT,3085,1.11.1.7,Armoracia rusticana,h2o2,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MGVVKGLLALALVLNVVVVSNGGKSSNFVRKTNKNRDMPLDSDVFRVPPGYNAPQQVHITQGDLVGRAMIISWVTMDEPGSSAVRYWSEKNGRKRIAKGKMSTYRFFNYSSGFIHHTTIRKLKYNTKYYYEVGLRNTTRRFSFITPPQTGLDVPYTFGLIGDLGQSFDSNTTLSHYELSPKKGQTVLFVGDLSYADRYPNHDNVRWDTWGRFTERSVAYQPWIWTAGNHEIEFAPEINETEPFKPFSYRYHVPYEASQSTSPFWYSIKRASAHIIVLSSYSAYGRGTPQYTWLKKELRKVKRSETPWLIVLMHSPLYNSYNHHFMEGEAMRTKFEAWFVKYKVDVVFAGHVHAYERSERVSNIAYKITNGLCTPVKDQSAPVYITIGDAGNYGVIDSNMIQPQPEYSAFREASFGHGMFDIKNRTHAHFSWNRNQDGVAVEADSVWFFNRHWYPVDDST,530.0,2.724275869600789,s^(-1),wildtype,SABIO, +train_WT_idx003088,train,kcat,esmc,5,WT,3088,1.11.1.7,Armoracia rusticana,h2o2,O=C(COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O,METSMACCSRSIVLPRVSPQHSSALVPSSINLKSLKSSSLFGESLRMTTKSSVRVNKAKNSSLVTKCELGDSLEEFLAKATTDKGLIRLMMCMGEALRTIGFKVRTASCGGTQCVNTFGDEQLAIDVLADKLLFEALNYSHFCKYACSEELPELQDMGGPVDGGFSVAFDPLDGSSIVDTNFSVGTIFGVWPGDKLTGVTGRDQVAAAMGIYGPRTTYVLALKDYPGTHEFLLLDEGKWQHVKETTEINEGKLFCPGNLRATSDNADYAKLIQYYIKEKYTLRYTGGMVPDVNQIIVKEKGIFTNVISPTAKAKLRLLFEVAPLGFLIEKAGGHSSEGTKSVLDIEVKNLDDRTQVAYGSLNEIIRFEKTLYGSSRLEEPVPVGAAA,40.92,1.6119356250401227,s^(-1),wildtype,SABIO, +train_WT_idx003089,train,kcat,esmc,5,WT,3089,1.11.1.7,Armoracia rusticana,h2o2,[Mg+2],METSMACCSRSIVLPRVSPQHSSALVPSSINLKSLKSSSLFGESLRMTTKSSVRVNKAKNSSLVTKCELGDSLEEFLAKATTDKGLIRLMMCMGEALRTIGFKVRTASCGGTQCVNTFGDEQLAIDVLADKLLFEALNYSHFCKYACSEELPELQDMGGPVDGGFSVAFDPLDGSSIVDTNFSVGTIFGVWPGDKLTGVTGRDQVAAAMGIYGPRTTYVLALKDYPGTHEFLLLDEGKWQHVKETTEINEGKLFCPGNLRATSDNADYAKLIQYYIKEKYTLRYTGGMVPDVNQIIVKEKGIFTNVISPTAKAKLRLLFEVAPLGFLIEKAGGHSSEGTKSVLDIEVKNLDDRTQVAYGSLNEIIRFEKTLYGSSRLEEPVPVGAAA,21.0,1.3222192947339193,s^(-1),wildtype,SABIO, +train_WT_idx003091,train,kcat,esmc,5,WT,3091,1.11.1.7,Armoracia rusticana,h2o2,O=P(O)(O)OC[C@H]1O[C@@](CO)(OP(=O)(O)O)[C@@H](O)[C@@H]1O,MASPRELTQNPLKKIWMPYSNGRPALHASQRGVCMTNCPTLIVMVGLPARGKTYISKKLTRYLNWIGVPTREFNVGQYRRDMVKTYKSFEFFLPDNEEGLKIRKQCALAALNDVRKFLSEEGGHVAVFDATNTTRERRAMIFNFGEQNGYKTFFVESICVDPEVIAANIVQVKLGSPDYVNRDSDEATEDFMRRIECYENSYESLDEEQDRDLSYIKIMDVGQSYVVNRVADHIQSRIVYYLMNIHVTPRSIYLCRHGESELNLKGRIGGDPGLSPRGREFSKHLAQFISDQNIKDLKVWTSQMKRTIQTAEALSVPYEQWKVLNEIDAGVCEEMTYEEIQDHYPLEFALRDQDKYRYRYPKGESYEDLVQRLEPVIMELERQENVLVICHQAVMRCLLAYFLDKAAEELPYLKCPLHTVLKLTPVAYGCKVESIFLNVAAVNTHRDRPQNVDISRPSEEALVTVPAHQ,0.013,-1.8860566476931633,s^(-1),wildtype,SABIO, +train_WT_idx003092,train,kcat,esmc,5,WT,3092,1.11.1.7,Armoracia rusticana,h2o2,O=P(O)(O)Oc1ccc2ccccc2c1,MRRSVYLDNTIEFLRGRVYLGAYDYTPEDTDELVFFTVEDAIFYNSFHLDFGPMNIGHLYRFAVIFHEILNDPENANKAVVFYSSASTRQRANAACMLCCYMILVQAWTPHQVLQPLAQVDPPFMPFRDAGYSNADFEITIQDVVYGVWRAKEKGLIDLHSFNLESYEKYEHVEFGDFNVLTPDFIAFASPQEDHPKGYLATKSSHLNQPFKSVLNFFANNNVQLVVRLNSHLYNKKHFEDIGIQHLDLIFEDGTCPDLSIVKNFVGAAETIIKRGGKIAVHCKAGLGRTGCLIGAHLIYTYGFTANECIGFLRFIRPGMVVGPQQHWLYLHQNDFREWKYTTRISLKPSEAIGGLYPLISLEEYRLQKKKLKDDKRVAQNNIEGELRDLTMTPPSNGHGALSARNSSQPSTANNGSNSFKSSAVPQTSPGQPRKGQNGSNTIEDINNNRNPTSHANRKVVIESNNSDDESMQDTNGTSNHYPKVSRKKNDISSASSSRMEDNEPSATNINNAADDTILRQLLPKNRRVTSGRRTTSAAGGIRKISGSIKK,4.2,0.6232492903979004,s^(-1),wildtype,SABIO, +train_WT_idx003093,train,kcat,esmc,5,WT,3093,1.11.1.7,Armoracia rusticana,h2o2,O=P(O)(O)Oc1ccccc1,MRRSVYLDNTIEFLRGRVYLGAYDYTPEDTDELVFFTVEDAIFYNSFHLDFGPMNIGHLYRFAVIFHEILNDPENANKAVVFYSSASTRQRANAACMLCCYMILVQAWTPHQVLQPLAQVDPPFMPFRDAGYSNADFEITIQDVVYGVWRAKEKGLIDLHSFNLESYEKYEHVEFGDFNVLTPDFIAFASPQEDHPKGYLATKSSHLNQPFKSVLNFFANNNVQLVVRLNSHLYNKKHFEDIGIQHLDLIFEDGTCPDLSIVKNFVGAAETIIKRGGKIAVHCKAGLGRTGCLIGAHLIYTYGFTANECIGFLRFIRPGMVVGPQQHWLYLHQNDFREWKYTTRISLKPSEAIGGLYPLISLEEYRLQKKKLKDDKRVAQNNIEGELRDLTMTPPSNGHGALSARNSSQPSTANNGSNSFKSSAVPQTSPGQPRKGQNGSNTIEDINNNRNPTSHANRKVVIESNNSDDESMQDTNGTSNHYPKVSRKKNDISSASSSRMEDNEPSATNINNAADDTILRQLLPKNRRVTSGRRTTSAAGGIRKISGSIKK,2.55,0.4065401804339551,s^(-1),wildtype,SABIO, +train_WT_idx003094,train,kcat,esmc,5,WT,3094,1.11.1.7,Armoracia rusticana,h2o2,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,MIDIHCHILPAMDDGAGDSADSIEMARAAVRQGIRTIIATPHHNNGVYKNEPAAVREAADQLNKRLIKEDIPLHVLPGQEIRIYGEVEQDLAKRQLLSLNDTKYILIEFPFDHVPRYAEQLFYDLQLKGYIPVIAHPERNREIRENPSLLYHLVEKGAASQITSGSLAGIFGKQLKAFSLRLVEANLIHFVASDAHNVKTRNFHTQEALYVLEKEFGSELPYMLTENAELLLRNQTIFRQPPQPVKRRKLFGFF,0.022,-1.6575773191777938,s^(-1),wildtype,SABIO, +train_WT_idx003095,train,kcat,esmc,5,WT,3095,1.11.1.7,Armoracia rusticana,h2o2,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,MAEQVTKSVLFVCLGNICRSPIAEAVFRKLVTDQNISDNWVIDSGAVSDWNVGRSPDPRAVSCLRNHGINTAHKARQVTKEDFVTFDYILCMDESNLRDLNRKSNQVKNCRAKIELLGSYDPQKQLIIEDPYYGNDADFETVYQQCVRCCRAFLEKVR,22.1,1.3443922736851108,s^(-1),wildtype,SABIO, +train_WT_idx003097,train,kcat,esmc,5,WT,3097,1.11.1.7,Armoracia rusticana,h2o2,OCCO,MNLSLSDLHRQVSRLVQQESGDCTGKLRGNVAANKETTFQGLTIASGARESEKVFAQTVLSHVANIVLTQEDTAKLLQSTVKHNLNNYELRSVGNGNSVLVSLRSDQMTLQDAKVLLEAALRQESGARGHVSSHSHSVLHAPGTPVREGLRSHLDPRTPPLPPRERPHTSGHHGAGEARATAPSTVSPYGPEARAELSSRLTTLRNTLAPATNDPRYLQACGGEKLNRFRDIQCCRQTAVRADLNANYIQVGNTRTIACQYPLQSQLESHFRMLAENRTPVLAVLASSSEIANQRFGMPDYFRQSGTYGSITVESKMTQQVGLGDGIMADMYTLTIREAGQKTISVPVVHVGNWPDQTAVSSEVTKALASLVDQTAETKRNMYESKGSSAVADDSKLRPVIHCRAGVGRTAQLIGAMCMNDSRNSQLSVEDMVSQMRVQRNGIMVQKDEQLDVLIKLAEGQGRPLLNS,283.0,2.45178643552429,s^(-1),wildtype,SABIO, +train_WT_idx003098,train,kcat,esmc,5,WT,3098,1.11.1.7,Armoracia rusticana,h2o2,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,MKLLQRGVALALLTTFTLASETALAYEQDKTYKITVLHTNDHHGHFWRNEYGEYGLAAQKTLVDGIRKEVAAEGGSVLLLSGGDINTGVPESDLQDAEPDFRGMNLVGYDAMAIGNHEFDNPLTVLRQQEKWAKFPLLSANIYQKSTGERLFKPWALFKRQDLKIAVIGLTTDDTAKIGNPEYFTDIEFRKPADEAKLVIQELQQTEKPDIIIAATHMGHYDNGEHGSNAPGDVEMARALPAGSLAMIVGGHSQDPVCMAAENKKQVDYVPGTPCKPDQQNGIWIVQAHEWGKYVGRADFEFRNGEMKMVNYQLIPVNLKKKVTWEDGKSERVLYTPEIAENQQMISLLSPFQNKGKAQLEVKIGETNGRLEGDRDKVRFVQTNMGRLILAAQMDRTGADFAVMSGGGIRDSIEAGDISYKNVLKVQPFGNVVVYADMTGKEVIDYLTAVAQMKPDSGAYPQFANVSFVAKDGKLNDLKIKGEPVDPAKTYRMATLNFNATGGDGYPRLDNKPGYVNTGFIDAEVLKAYIQKSSPLDVSVYEPKGEVSWQ,60.0,1.7781512503836436,s^(-1),wildtype,SABIO, +train_WT_idx003099,train,kcat,esmc,5,WT,3099,1.11.1.7,Armoracia rusticana,h2o2,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MRILLSNDDGVHAPGIQTLAKALREFADVQVVAPDRNRSGASNSLTLESSLRTFTFENGDIAVQMGTPTDCVYLGVNALMRPRPDIVVSGINAGPNLGDDVIYSGTVAAAMEGRHLGFPALAVSLDGHKHYDTAAAVTCSILRALCKEPLRTGRILNINVPDLPLDQIKGIRVTRCGTRHPADQVIPQQDPRGNTLYWIGPPGGKCDAGPGTDFAAVDEGYVSITPLHVDLTAHSAQDVVSDWLNSVGVGTQW,11.0,1.0413926851582251,s^(-1),wildtype,SABIO, +train_WT_idx003100,train,kcat,esmc,5,WT,3100,1.11.1.7,Armoracia rusticana,h2o2,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,MKQSHFFAHLSRLKLINRWPLMRNVRTENVSEHSLQVAMVAHALAAIKNRKFGGNVNAERIALLAMYHDASEVLTGDLPTPVKYFNSQIAQEYKAIEKIAQQKLVDMVPEELRDIFAPLIDEHAYSDEEKSLVKQADALCAYLKCLEELAAGNNEFLLAKTRLEATLEARRSQEMDYFMEIFVPSFHLSLDEISQDSPL,0.56,-0.25181197299379954,s^(-1),wildtype,SABIO, +train_WT_idx003101,train,kcat,esmc,5,WT,3101,1.11.1.7,Armoracia rusticana,h2o2,[Co+2],MKQSHFFAHLSRLKLINRWPLMRNVRTENVSEHSLQVAMVAHALAAIKNRKFGGNVNAERIALLAMYHDASEVLTGDLPTPVKYFNSQIAQEYKAIEKIAQQKLVDMVPEELRDIFAPLIDEHAYSDEEKSLVKQADALCAYLKCLEELAAGNNEFLLAKTRLEATLEARRSQEMDYFMEIFVPSFHLSLDEISQDSPL,0.24,-0.619788758288394,s^(-1),wildtype,SABIO, +train_WT_idx003102,train,kcat,esmc,5,WT,3102,1.11.1.7,Armoracia rusticana,h2o2,O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1,MKWDWIFFDADETLFTFDSFTGLQRMFLDYSVTFTAEDFQDYQAVNKPLWVDYQNGAITSLQLQHGRFESWAERLNVEPGKLNEAFINAMAEICTPLPGAVSLLNAIRGNAKIGIITNGFSALQQVRLERTGLRDYFDLLVISEEVGVAKPNKKIFDYALEQAGNPDRSRVLMVGDTAESDILGGINAGLATCWLNAHHREQPEGIAPTWTVSSLHELEQLLCKH,21.4,1.3304137733491908,s^(-1),wildtype,SABIO, +train_WT_idx003104,train,kcat,esmc,5,WT,3104,1.11.1.7,Armoracia rusticana,h2o2,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,MGFDEKREPTGGRLRLQDIPALTQDHCRMRDPAEVERIINEFVIGGPERMQIVSDFDYTITKQRTEDGGAVPSSFGIFNACQSLPENFKAETDKLYHKYRPIEIDPHMPIAEKVQYMIEWWTKSGELTSGFPFDQSEIDQIASKYTHALRDRTHEFFADLQRLGIPTLVFSAGLGNSVVSVLRQANVLHPNVKVVSNFLQFRDGLLDGFQQPMIHTFNKNETVLNETSEYYDLVHTRDHIIVMGDSIGDADMASGVPASSHIMKIGFLFDHVEANMKKYMDTFDIVLVDDQTMDVPRTLLSLIEKQHKLNLEAPKQSSL,0.28,-0.5528419686577808,s^(-1),wildtype,SABIO, +train_WT_idx003105,train,kcat,esmc,5,WT,3105,1.11.1.7,Armoracia rusticana,h2o2,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]1O,MRILLSNDDGVHAPGIQTLAKALREFADVQVVAPDRNRSGASNSLTLESSLRTFTFENGDIAVQMGTPTDCVYLGVNALMRPRPDIVVSGINAGPNLGDDVIYSGTVAAAMEGRHLGFPALAVSLDGHKHYDTAAAVTCSILRALCKEPLRTGRILNINVPDLPLDQIKGIRVTRCGTRHPADQVIPQQDPRGNTLYWIGPPGGKCDAGPGTDFAAVDEGYVSITPLHVDLTAHSAQDVVSDWLNSVGVGTQW,9.84,0.9929950984313415,s^(-1),wildtype,SABIO, +train_WT_idx003106,train,kcat,esmc,5,WT,3106,1.11.1.7,Armoracia rusticana,h2o2,N=c1ccn([C@@H]2O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]2O)c(O)n1,MRILLSNDDGVHAPGIQTLAKALREFADVQVVAPDRNRSGASNSLTLESSLRTFTFENGDIAVQMGTPTDCVYLGVNALMRPRPDIVVSGINAGPNLGDDVIYSGTVAAAMEGRHLGFPALAVSLDGHKHYDTAAAVTCSILRALCKEPLRTGRILNINVPDLPLDQIKGIRVTRCGTRHPADQVIPQQDPRGNTLYWIGPPGGKCDAGPGTDFAAVDEGYVSITPLHVDLTAHSAQDVVSDWLNSVGVGTQW,5.93,0.7730546933642626,s^(-1),wildtype,SABIO, +train_WT_idx003107,train,kcat,esmc,5,WT,3107,1.11.1.7,Armoracia rusticana,h2o2,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O,MNSQVHRKGSIAEAVSAIQAHDKIVIFHHIRPDGDCLGAQHGLARLIQTNFPHKQVFCVGDPKHNFPWLEMVFTPKEQITPELMQQALAVIVDANYKERIECRDLLDQNQFKAVLRIDHHPNEDDLNTTHNFVDASYIAAAEQVVDLAVQAKWKLSPPAATALYLGIYTDSNRFLYSNTSWRTLYLGSMLYRAQANIAKIHDELNHTSLKDIQFKQYVFKNFQTFQNVIYFVADKKFQKKLKVTPLECARVNILANIEQFHIWLFFIEEGKNHYRVEFRSNGINVREVALKYGGGGHIQASGAVLKSKRDIIRVVQDCQKQIAV,0.75,-0.12493873660829995,s^(-1),wildtype,SABIO, +train_WT_idx003108,train,kcat,esmc,5,WT,3108,1.11.1.7,Armoracia rusticana,h2o2,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O,MLDQVCQLARNAGDAIMQVYDGTKPMDVVSKADNSPVTAADIAAHTVIMDGLRTLTPDVPVLSEEDPPGWEVRQHWQRYWLVDPLDGTKEFIKRNGEFTVNIALIDHGKPILGVVYAPVMNVMYSAAEGKAWKEECGVRKQIQVRDARPPLVVISRSHADAELKEYLQQLGEHQTTSIGSSLKFCLVAEGQAQLYPRFGPTNIWDTAAGHAVAAAAGAHVHDWQGKPLDYTPRESFLNPGFRVSIY,11.4,1.0569048513364727,s^(-1),wildtype,SABIO, +train_WT_idx003109,train,kcat,esmc,5,WT,3109,1.11.1.7,Armoracia rusticana,h2o2,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1OP(=O)(O)O,MLDQVCQLARNAGDAIMQVYDGTKPMDVVSKADNSPVTAADIAAHTVIMDGLRTLTPDVPVLSEEDPPGWEVRQHWQRYWLVDPLDGTKEFIKRNGEFTVNIALIDHGKPILGVVYAPVMNVMYSAAEGKAWKEECGVRKQIQVRDARPPLVVISRSHADAELKEYLQQLGEHQTTSIGSSLKFCLVAEGQAQLYPRFGPTNIWDTAAGHAVAAAAGAHVHDWQGKPLDYTPRESFLNPGFRVSIY,13.2,1.1205739312058498,s^(-1),wildtype,SABIO, +train_WT_idx003110,train,kcat,esmc,5,WT,3110,1.11.1.7,Armoracia rusticana,h2o2,Cc1ncc(COP(=O)(O)O)c(C=O)c1O,MARCERLRGAALRDVLGRAQGVLFDCDGVLWNGERAVPGAPELLERLARAGKAALFVSNNSRRARPELALRFARLGFGGLRAEQLFSSALCAARLLRQRLPGPPDAPGAVFVLGGEGLRAELRAAGLRLAGDPSAGDGAAPRVRAVLVGYDEHFSFAKLREACAHLRDPECLLVATDRDPWHPLSDGSRTPGTGSLAAAVETASGRQALVVGKPSPYMFECITENFSIDPARTLMVGDRLETDILFGHRCGMTTVLTLTGVSRLEEAQAYLAAGQHDLVPHYYVESIADLTEGLED,1.52,0.18184358794477257,s^(-1),wildtype,SABIO, +train_WT_idx003111,train,kcat,esmc,5,WT,3111,1.11.1.7,Armoracia rusticana,h2o2,Cc1ncc(COP(=O)(O)O)c(CO)c1O,MARCERLRGAALRDVLGRAQGVLFDCDGVLWNGERAVPGAPELLERLARAGKAALFVSNNSRRARPELALRFARLGFGGLRAEQLFSSALCAARLLRQRLPGPPDAPGAVFVLGGEGLRAELRAAGLRLAGDPSAGDGAAPRVRAVLVGYDEHFSFAKLREACAHLRDPECLLVATDRDPWHPLSDGSRTPGTGSLAAAVETASGRQALVVGKPSPYMFECITENFSIDPARTLMVGDRLETDILFGHRCGMTTVLTLTGVSRLEEAQAYLAAGQHDLVPHYYVESIADLTEGLED,1.25,0.09691001300805642,s^(-1),wildtype,SABIO, +train_WT_idx003113,train,kcat,esmc,5,WT,3113,1.11.1.7,Armoracia rusticana,h2o2,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,MALRVAAFDLDGVLALPSIAGVLRHTEEALALPRDFLLGAFQMKFPEGPTEQLMKGKITFSQWVPLMDESCRKSSKACGASLPENFSISEIFSQAMAARSINRPMLQAAAALKKKGFTTCIVTNNWLDDSDKRDILAQMMCELSQHFDFLIESCQVGMIKPEPQIYKFVLDTLKAKPNEVVFLDDFGSNLKPARDMGMVTILVRDTASALRELEKVTGTQFPEAPLPVPCSPNDVSHGYVTVKPGIRLHFVEMGSGPAICLCHGFPESWFSWRYQIPALAQAGFRVLAIDMKGYGDSSSPPEIEEYAMELLCEEMVTFLNKLGIPQAVFIGHDWAGVLVWNMALFHPERVRAVASLNTPLMPPNPEVSPMEVIRSIPVFNYQLYFQEPGVAEAELEKNMSRTFKSFFRTSDDMGLLTVNKATEMGGILVGTPEDPKVSKITTEEEIEYYIQQFKKSGFRGPLNWYRNTERNWKWSCKALGRKILVPALMVTAEKDIVLRPEMSKNMENWIPFLKRGHIEDCGHWTQIEKPAEVNQILIKWLKTEIQNPSVTSKI,0.84,-0.07572071393811836,s^(-1),wildtype,SABIO, +train_WT_idx003114,train,kcat,esmc,5,WT,3114,1.11.1.7,Armoracia rusticana,h2o2,CCCCCCCCCCCCCCCC(=O)OCC(O)COP(=O)(O)O,MTLRAAVFDLDGVLALPAVFGVLGRTEEALALPRGLLNDAFQKGGPEGATTRLMKGEITLSQWIPLMEENCRKCSETAKVCLPKNFSIKEIFDKAISARKINRPMLQAALMLRKKGFTTAILTNTWLDDRAERDGLAQLMCELKMHFDFLIESCQVGMVKPEPQIYKFLLDTLKASPSEVVFLDDIGANLKPARDLGMVTILVQDTDTALKELEKVTGIQLLNTPAPLPTSCNPSDMSHGYVTVKPRVRLHFVELGSGPAVCLCHGFPESWYSWRYQIPALAQAGYRVLAMDMKGYGESSAPPEIEEYCMEVLCKEMVTFLDKLGLSQAVFIGHDWGGMLVWYMALFYPERVRAVASLNTPFIPANPNMSPLESIKANPVFDYQLYFQEPGVAEAELEQNLSRTFKSLFRASDESVLSMHKVCEAGGLFVNSPEEPSLSRMVTEEEIQFYVQQFKKSGFRGPLNWYRNMERNWKWACKSLGRKILIPALMVTAEKDFVLVPQMSQHMEDWIPHLKRGHIEDCGHWTQMDKPTEVNQILIKWLDSDARNPPVVSKM,0.167,-0.7772835288524167,s^(-1),wildtype,SABIO, +train_WT_idx003115,train,kcat,esmc,5,WT,3115,1.11.1.7,Armoracia rusticana,h2o2,[Mg+2],MTLRAAVFDLDGVLALPAVFGVLGRTEEALALPRGLLNDAFQKGGPEGATTRLMKGEITLSQWIPLMEENCRKCSETAKVCLPKNFSIKEIFDKAISARKINRPMLQAALMLRKKGFTTAILTNTWLDDRAERDGLAQLMCELKMHFDFLIESCQVGMVKPEPQIYKFLLDTLKASPSEVVFLDDIGANLKPARDLGMVTILVQDTDTALKELEKVTGIQLLNTPAPLPTSCNPSDMSHGYVTVKPRVRLHFVELGSGPAVCLCHGFPESWYSWRYQIPALAQAGYRVLAMDMKGYGESSAPPEIEEYCMEVLCKEMVTFLDKLGLSQAVFIGHDWGGMLVWYMALFYPERVRAVASLNTPFIPANPNMSPLESIKANPVFDYQLYFQEPGVAEAELEQNLSRTFKSLFRASDESVLSMHKVCEAGGLFVNSPEEPSLSRMVTEEEIQFYVQQFKKSGFRGPLNWYRNMERNWKWACKSLGRKILIPALMVTAEKDFVLVPQMSQHMEDWIPHLKRGHIEDCGHWTQMDKPTEVNQILIKWLDSDARNPPVVSKM,0.125,-0.9030899869919435,s^(-1),wildtype,SABIO, +train_WT_idx003116,train,kcat,esmc,5,WT,3116,1.11.1.7,Armoracia rusticana,h2o2,CCCCC/C=C\C/C=C\C/C=C\C/C=C\CCCC(=O)OC[C@@H](O)COP(=O)(O)O,MTLRAAVFDLDGVLALPAVFGVLGRTEEALALPRGLLNDAFQKGGPEGATTRLMKGEITLSQWIPLMEENCRKCSETAKVCLPKNFSIKEIFDKAISARKINRPMLQAALMLRKKGFTTAILTNTWLDDRAERDGLAQLMCELKMHFDFLIESCQVGMVKPEPQIYKFLLDTLKASPSEVVFLDDIGANLKPARDLGMVTILVQDTDTALKELEKVTGIQLLNTPAPLPTSCNPSDMSHGYVTVKPRVRLHFVELGSGPAVCLCHGFPESWYSWRYQIPALAQAGYRVLAMDMKGYGESSAPPEIEEYCMEVLCKEMVTFLDKLGLSQAVFIGHDWGGMLVWYMALFYPERVRAVASLNTPFIPANPNMSPLESIKANPVFDYQLYFQEPGVAEAELEQNLSRTFKSLFRASDESVLSMHKVCEAGGLFVNSPEEPSLSRMVTEEEIQFYVQQFKKSGFRGPLNWYRNMERNWKWACKSLGRKILIPALMVTAEKDFVLVPQMSQHMEDWIPHLKRGHIEDCGHWTQMDKPTEVNQILIKWLDSDARNPPVVSKM,0.25,-0.6020599913279624,s^(-1),wildtype,SABIO, +train_WT_idx003117,train,kcat,esmc,5,WT,3117,1.11.1.7,Armoracia rusticana,h2o2,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,MTAVNIWKPEDNIPREILAILSKPHPNYQLAFLNIIQLLKTQRRTGWVDHGIDPCESISDHMYRMGLTTMLITDKNVDRNKCIRIALVHDFAESLVGDITPNDPMTKEEKHRREFETVKYLCESIIRPCSESASREILDDWLAYEKQTCLEGRYVKDIDKYEMLVQCFEYEQKYNGKKDLKQFLGAINDIKTDEVKKWTQSLLEDRQAFFDSLKE,3.48,0.541579243946581,s^(-1),wildtype,SABIO, +train_WT_idx003118,train,kcat,esmc,5,WT,3118,1.11.1.7,Armoracia rusticana,h2o2,Nc1ncnc2c1ncn2[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1,MTAVNIWKPEDNIPREILAILSKPHPNYQLAFLNIIQLLKTQRRTGWVDHGIDPCESISDHMYRMGLTTMLITDKNVDRNKCIRIALVHDFAESLVGDITPNDPMTKEEKHRREFETVKYLCESIIRPCSESASREILDDWLAYEKQTCLEGRYVKDIDKYEMLVQCFEYEQKYNGKKDLKQFLGAINDIKTDEVKKWTQSLLEDRQAFFDSLKE,1.0,0.0,s^(-1),wildtype,SABIO, +train_WT_idx003119,train,kcat,esmc,5,WT,3119,1.11.1.7,Armoracia rusticana,h2o2,[Co+2],MTAVNIWKPEDNIPREILAILSKPHPNYQLAFLNIIQLLKTQRRTGWVDHGIDPCESISDHMYRMGLTTMLITDKNVDRNKCIRIALVHDFAESLVGDITPNDPMTKEEKHRREFETVKYLCESIIRPCSESASREILDDWLAYEKQTCLEGRYVKDIDKYEMLVQCFEYEQKYNGKKDLKQFLGAINDIKTDEVKKWTQSLLEDRQAFFDSLKE,0.28,-0.5528419686577808,s^(-1),wildtype,SABIO, +train_WT_idx003120,train,kcat,esmc,5,WT,3120,1.11.1.7,Armoracia rusticana,h2o2,C[n+]1cn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c2[nH]c(=N)nc(O)c21,MAEEVSTLMKATVLMRQPGRVQEIVGALRKGGGDRLQVISDFDMTLSRFAYNGKRCPSSYNILDNSKIISEECRKELTALLHHYYPIEIDPHRTVKEKLPHMVEWWTKAHNLLCQQKIQKFQIAQVVRESNAMLREGYKTFFNTLYHNNIPLFIFSAGIGDILEEIIRQMKVFHPNIHIVSNYMDFNEDGFLQGFKGQLIHTYNKNSSACENSGYFQQLEGKTNVILLGDSIGDLTMADGVPGVQNILKIGFLNDKVEERRERYMDSYDIVLEKDETLDVVNGLLQHILCQGVQLEMQGP,0.24,-0.619788758288394,s^(-1),wildtype,SABIO, +train_WT_idx003121,train,kcat,esmc,5,WT,3121,1.11.1.7,Armoracia rusticana,h2o2,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,MAEEVSTLMKATVLMRQPGRVQEIVGALRKGGGDRLQVISDFDMTLSRFAYNGKRCPSSYNILDNSKIISEECRKELTALLHHYYPIEIDPHRTVKEKLPHMVEWWTKAHNLLCQQKIQKFQIAQVVRESNAMLREGYKTFFNTLYHNNIPLFIFSAGIGDILEEIIRQMKVFHPNIHIVSNYMDFNEDGFLQGFKGQLIHTYNKNSSACENSGYFQQLEGKTNVILLGDSIGDLTMADGVPGVQNILKIGFLNDKVEERRERYMDSYDIVLEKDETLDVVNGLLQHILCQGVQLEMQGP,6.2,0.7923916894982539,s^(-1),wildtype,SABIO, +train_WT_idx003122,train,kcat,esmc,5,WT,3122,1.11.1.7,Armoracia rusticana,h2o2,C[n+]1cn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c2[nH]c(=N)nc(O)c21,MGFDEKREPTGGRLRLQDIPALTQDHCRMRDPAEVERIINEFVIGGPERMQIVSDFDYTITKQRTEDGGAVPSSFGIFNACQSLPENFKAETDKLYHKYRPIEIDPHMPIAEKVQYMIEWWTKSGELTSGFPFDQSEIDQIASKYTHALRDRTHEFFADLQRLGIPTLVFSAGLGNSVVSVLRQANVLHPNVKVVSNFLQFRDGLLDGFQQPMIHTFNKNETVLNETSEYYDLVHTRDHIIVMGDSIGDADMASGVPASSHIMKIGFLFDHVEANMKKYMDTFDIVLVDDQTMDVPRTLLSLIEKQHKLNLEAPKQSSL,6.3,0.7993405494535817,s^(-1),wildtype,SABIO, +train_WT_idx003125,train,kcat,esmc,5,WT,3125,1.11.1.7,Armoracia rusticana,h2o2,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O,MAAPPQPVTHLIFDMDGLLLDTERLYSVVFQEICNRYDKKYSWDVKSLVMGKKALEAAQIIIDVLQLPMSKEELVEESQTKLKEVFPTAALMPGAEKLIIHLRKHGIPFALATSSGSASFDMKTSRHKEFFSLFSHIVLGDDPEVQHGKPDPDIFLACAKRFSPPPAMEKCLVFEDAPNGVEAALAAGMQVVMVPDGNLSRDLTTKATLVLNSLQDFQPELFGLPSYE,0.41,-0.38721614328026455,s^(-1),wildtype,SABIO, +train_WT_idx003126,train,kcat,esmc,5,WT,3126,1.11.1.7,Armoracia rusticana,h2o2,Cc1cc2nc3c(O)nc(=O)nc-3n(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c2cc1C,MAAPPQPVTHLIFDMDGLLLDTERLYSVVFQEICNRYDKKYSWDVKSLVMGKKALEAAQIIIDVLQLPMSKEELVEESQTKLKEVFPTAALMPGAEKLIIHLRKHGIPFALATSSGSASFDMKTSRHKEFFSLFSHIVLGDDPEVQHGKPDPDIFLACAKRFSPPPAMEKCLVFEDAPNGVEAALAAGMQVVMVPDGNLSRDLTTKATLVLNSLQDFQPELFGLPSYE,0.04,-1.3979400086720375,s^(-1),wildtype,SABIO, +train_WT_idx003127,train,kcat,esmc,5,WT,3127,1.11.1.7,Armoracia rusticana,h2o2,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]1O,MANIDLHFHSRTSDGALTPTEVIDRAAARAPALLALTDHDCTGGLAEAAAAAARRGIPFLNGVEVSVSWGRHTVHIVGLGIDPAEPALAAGLKSIREGRLERARQMGASLEAAGIAGCFDGAMRWCDNPEMISRTHFARHLVDSGAVKDMRTVFRKYLTPGKPGYVSHQWASLEDAVGWIVGAGGMAVIAHPGRYDMGRTLIERLILDFQAAGGQGIEVASGSHSLDDMHKFALHADRHGLYASSGSDFHAPGEGGRDVGHTEDLPPICRPIWRELEARILRPAD,22.0,1.3424226808222062,s^(-1),wildtype,SABIO, +train_WT_idx003128,train,kcat,esmc,5,WT,3128,1.11.1.7,Armoracia rusticana,h2o2,O=c1nc(O)ccn1[C@H]1C[C@H](OP(=O)(O)O)[C@@H](COP(=O)(O)O)O1,MANIDLHFHSRTSDGALTPTEVIDRAAARAPALLALTDHDCTGGLAEAAAAAARRGIPFLNGVEVSVSWGRHTVHIVGLGIDPAEPALAAGLKSIREGRLERARQMGASLEAAGIAGCFDGAMRWCDNPEMISRTHFARHLVDSGAVKDMRTVFRKYLTPGKPGYVSHQWASLEDAVGWIVGAGGMAVIAHPGRYDMGRTLIERLILDFQAAGGQGIEVASGSHSLDDMHKFALHADRHGLYASSGSDFHAPGEGGRDVGHTEDLPPICRPIWRELEARILRPAD,5.2,0.7160033436347992,s^(-1),wildtype,SABIO, +train_WT_idx003129,train,kcat,esmc,5,WT,3129,1.11.1.7,Armoracia rusticana,h2o2,O=[N+]([O-])c1ccc(OP(=O)(O)Oc2ccc([N+](=O)[O-])cc2)cc1,MKIGIMSDTHDHLPNIRKAIEIFNDENVETVIHCGDFVSLFVIKEFENLNANIIATYGNNDGERCKLKEWLKDINEENIIDDFISVEIDDLKFFITHGHHQSVLEMAIKSGLYDVVIYGHTHERVFEEVDDVLVINPGECCGYLTGIPTIGILDTEKKEYREIVLE,105.7,2.024074987307426,s^(-1),wildtype,SABIO, +train_WT_idx003134,train,kcat,esmc,5,WT,3134,1.11.1.7,Armoracia rusticana,h2o2,O=[N+]([O-])c1ccc(OP(=O)(O)Oc2ccc([N+](=O)[O-])cc2)cc1,MNLLSLLLILLGIILGVVGGYVVARNLLLQKQSQARQTAEDIVNQAHKEADNIKKEKLLEAKEENQILREQTEAELRERRSELQRQETRLLQKEENLERKSDLLDKKDEILEQKESKIEEKQQQVDAKESSVQTLIMKHEQELERISGLTQEEAINEQLQRVEEELSQDIAVLVKEKEKEAKEKVDKTAKELLATAVQRLAADHTSESTVSVVNLPNDEMKGRIIGREGRNIRTLETLTGIDLIIDDTPEAVILSGFDPIRREIARTALVNLVSDGRIHPGRIEDMVEKARKEVDDIIREAGEQATFEVNAHNMHPDLVKIVGRLNYRTSYGQNVLKHSIEVAHLASMLAAELGEDETLAKRAGLLHDVGKAIDHEVEGSHVEIGVELAKKYGENETVINAIHSHHGDVEPTSIISILVAAADALSAARPGARKETLENYIRRLERLETLSESYDGVEKAFAIQAGREIRVIVSPEEIDDLKSYRLARDIKNQIEDELQYPGHIKVTVVRETRAVEYAK,0.73,-0.1366771398795441,s^(-1),wildtype,SABIO, +train_WT_idx003135,train,kcat,esmc,5,WT,3135,1.11.1.7,Armoracia rusticana,h2o2,O=[N+]([O-])c1ccc(OP(=O)(O)Oc2ccc([N+](=O)[O-])cc2)cc1,MMQVYHLSHIDLDGYACQLVSKQFFKNIQCYNANYGREVSARIYEILNAIAQSKESEFLILVSDLNLNLNEAEYLQDKIQEHRLQNKNIQIQLLDHHISGKEVAESFHWYFLDINRCATKIVYEFLKKHYAILEPKNTTWLEPLVEMVNSVDIWDTQGYGFELGKVCMRMINQSSELNRFMFDDENRNYKLKLLEEVKNYLFLENAPVAYDNDLFKLKKIALGGDPDAETMDNISSNAQTHLLSLKKHDCSVYYQDKKGFLSYSMGGISVLANLFLTQNPDFDFYMDVNAKGNVSLRANGNCDVCELSQMCFNGGGHRNASGGKIDGFRESFNYRDIKEQIEEIFNNA,18.08333,1.257278407746615,s^(-1),wildtype,SABIO, +train_WT_idx003137,train,kcat,esmc,5,WT,3137,1.11.1.7,Armoracia rusticana,h2o2,N=c1nc(O)c2ncn([C@@H]3O[C@@H]4COP(=O)(O)O[C@H]4[C@H]3O)c2[nH]1,MMQVYHLSHIDLDGYACQLVSKQFFKNIQCYNANYGREVSARIYEILNAIAQSKESEFLILVSDLNLNLNEAEYLQDKIQEHRLQNKNIQIQLLDHHISGKEVAESFHWYFLDINRCATKIVYEFLKKHYAILEPKNTTWLEPLVEMVNSVDIWDTQGYGFELGKVCMRMINQSSELNRFMFDDENRNYKLKLLEEVKNYLFLENAPVAYDNDLFKLKKIALGGDPDAETMDNISSNAQTHLLSLKKHDCSVYYQDKKGFLSYSMGGISVLANLFLTQNPDFDFYMDVNAKGNVSLRANGNCDVCELSQMCFNGGGHRNASGGKIDGFRESFNYRDIKEQIEEIFNNA,15.95,1.2027606873932,s^(-1),wildtype,SABIO, +train_WT_idx003138,train,kcat,esmc,5,WT,3138,1.11.1.7,Armoracia rusticana,h2o2,Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O,MDGNAPEPRYWEKMRLVAEVLKAVEGPIYIATHVDPDGDAIGSSLGLYRALKALGKEAYWVADPPRFLRFLPKEEEYSDPVEKLPPGATLVALDSAEPSRVVGVPVEGFVINIDHHGTNPRFGHLHVVDPSKAATAQMVKDLIDLLGVEWTAEIATPVLTGILTDTGNFRFANTTPEVLRVAAELLGYGVKLAELTDRLQFRPPSYFRLMGQVLSTVAFHFGGLLVTAHLPEDAGAEEDSDDFVGLIRYVEGSVVSVFLRKREEGVKVSIRSRGGVSAQNIALKLGGGGHVPAAGATLKGLDLDQAYERVLEAVREELTRAGYL,0.0035,-2.4559319556497243,s^(-1),wildtype,SABIO, +train_WT_idx003140,train,kcat,esmc,5,WT,3140,1.11.1.7,Armoracia rusticana,h2o2,[Zn+2],MKKKVLALAAAITVVAPLQSVAFAHENDGGSKIKIVHRWSAEDKHKEGVNSHLWIVNRAIDIMSRNTTLVKQDRVAQLNEWRTELENGIYAADYENPYYDNSTFASHFYDPDNGKTYIPFAKQAKETGAKYFKLAGESYKNKDMKQAFFYLGLSLHYLGDVNQPMHAANFTNLSYPQGFHSKYENFVDTIKDNYKVTDGNGYWNWKGTNPEEWIHGAAVVAKQDYSGIVNDNTKDWFVKAAVSQEYADKWRAEVTPMTGKRLMDAQRVTAGYIQLWFDTYGDR,540.0,2.7323937598229686,s^(-1),wildtype,SABIO, +train_WT_idx003142,train,kcat,esmc,5,WT,3142,1.11.1.7,Armoracia rusticana,h2o2,Nc1ncnc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(O)O[C@H]2[C@H]1O,MGSGSSSYRPKAIYLDIDGRIQKVIFSKYCNSSDIMDLFCIATGLPRNTTISLLTTDDAMVSIDPTMPANSERTPYKVRPVAIKQLSAGVEDKRTTSRGQSAERPLRDRRVVGLEQPRREGAFESGQVEPRPREPQGCYQEGQRIPPEREELIQSVLAQVAEQFSRAFKINELKAEVANHLAVLEKRVELEGLKVVEIEKCKSDIKKMREELAARSSRTNCPCKYSFLDNHKKLTPRRDVPTYPKYLLSPETIEALRKPTFDVWLWEPNEMLSCLEHMYHDLGLVRDFSINPVTLRRWLFCVHDNYRNNPFHNFRHCFCVAQMMYSMVWLCSLQEKFSQTDILILMTAAICHDLDHPGYNNTYQINARTELAVRYNDISPLENHHCAVAFQILAEPECNIFSNIPPDGFKQIRQGMITLILATDMARHAEIMDSFKEKMENFDYSNEEHMTLLKMILIKCCDISNEVRPMEVAEPWVDCLLEEYFMQSDREKSEGLPVAPFMDRDKVTKATAQIGFIKFVLIPMFETVTKLFPMVEEIMLQPLWESRDRYEELKRIDDAMKELQKKTDSLTSGATEKSRERSRDVKNSEGDCA,2.37,0.37474834601010387,s^(-1),wildtype,SABIO, +train_WT_idx003143,train,kcat,esmc,5,WT,3143,1.11.1.7,Armoracia rusticana,h2o2,N=c1nc(O)c2ncn([C@@H]3O[C@H](CO)[C@H]4OP(=O)(O)O[C@H]43)c2[nH]1,MKIYLVGGAVRDALLGLPVKDRDWVVVGSTPQEMLDAGYQQVGRDFPVFLHPQTHEEYALARTERKSGSGYTGFTCYAAPDVTLEDDLKRRDLTINALAQDDNGEIIDPYNGLGDLQNRLLRHVSPAFGEDPLRVLRVARFAARYAHLGFRIADETLALMREMTHAGELEHLTPERVWKETESALTTRNPQVFFQVLRDCGALRVLFPEIDALFGVPAPAKWHPEIDTGIHTLMTLSMAAMLSPQVDVRFATLCHDLGKGLTPPELWPRHHGHGPAGVKLVEQLCQRLRVPNEIRDLARLVAEFHDLIHTFPMLNPKTIVKLFDSIDAWRKPQRVEQLALTSEADVRGRTGFESADYPQGRWLREAWEVAQSVPTKAVVEAGFKGVEIREELTRRRIAAVASWKEQRCPKPE,1.97,0.2944662261615929,s^(-1),wildtype,SABIO, +train_WT_idx003145,train,kcat,esmc,5,WT,3145,1.11.1.7,Armoracia rusticana,h2o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s^(-1),wildtype,SABIO, +train_WT_idx003146,train,kcat,esmc,5,WT,3146,1.11.1.7,Armoracia rusticana,h2o2,[Ca+2],MTSRYRSSEAHQGLASFSPRRRTVVKAAAATAVLAGPLAAALPARATTGTPAFLHGVASGDPLPDGVLLWTRVTPTADATPGSGLGPDTEVGWTVATDKAFTNVVAKGSTTATAASDHTVKADIRGLAPATDHWFRFSAGGTDSPAGRARTAPAADAAVAGLRFGVVSCANWEAGYFAAYRHLAARGDLDAWLHLGDYIYEYGAGEYGTRGTSVRSHAPAHEILTLADYRVRHGRYKTDPDLQALHAAAPVVAIWDDHEIANDTWSGGAENHTEGVEGAWAARQAAAKQAYFEWMPVRPAIAGTTYRRLRFGKLADLSLLDLRSFRAQQVSLGDGDVDDPDRTLTGRAQLDWLKAGLKSSDTTWRLVGNSVMIAPFAIGSLSAELLKPLAKLLGLPQEGLAVNTDQWDGYTDDRRELLAHLRSNAIRNTVFLTGDIHMAWANDVPVNAGTYPLSASAATEFVVTSVTSDNLDDLVKVPEGTVSALASPVIRAANRHVHWVDTDRHGYGVLDITAERAQMDYYVLSDRTQAGATASWSRSYRTRSGTQRVERTYDPE,1.9,0.2787536009528289,s^(-1),wildtype,SABIO, +train_WT_idx003147,train,kcat,esmc,5,WT,3147,1.11.1.7,Armoracia rusticana,h2o2,O=[N+]([O-])c1ccc(OP(=O)(O)O)cc1,MTSRYRSSEAHQGLASFSPRRRTVVKAAAATAVLAGPLAAALPARATTGTPAFLHGVASGDPLPDGVLLWTRVTPTADATPGSGLGPDTEVGWTVATDKAFTNVVAKGSTTATAASDHTVKADIRGLAPATDHWFRFSAGGTDSPAGRARTAPAADAAVAGLRFGVVSCANWEAGYFAAYRHLAARGDLDAWLHLGDYIYEYGAGEYGTRGTSVRSHAPAHEILTLADYRVRHGRYKTDPDLQALHAAAPVVAIWDDHEIANDTWSGGAENHTEGVEGAWAARQAAAKQAYFEWMPVRPAIAGTTYRRLRFGKLADLSLLDLRSFRAQQVSLGDGDVDDPDRTLTGRAQLDWLKAGLKSSDTTWRLVGNSVMIAPFAIGSLSAELLKPLAKLLGLPQEGLAVNTDQWDGYTDDRRELLAHLRSNAIRNTVFLTGDIHMAWANDVPVNAGTYPLSASAATEFVVTSVTSDNLDDLVKVPEGTVSALASPVIRAANRHVHWVDTDRHGYGVLDITAERAQMDYYVLSDRTQAGATASWSRSYRTRSGTQRVERTYDPE,0.7,-0.15490195998574322,s^(-1),wildtype,SABIO, +train_WT_idx003148,train,kcat,esmc,5,WT,3148,1.11.1.7,Armoracia rusticana,h2o2,O=[N+]([O-])c1ccc(OP(=O)(O)Oc2ccc([N+](=O)[O-])cc2)cc1,MTSRYRSSEAHQGLASFSPRRRTVVKAAAATAVLAGPLAAALPARATTGTPAFLHGVASGDPLPDGVLLWTRVTPTADATPGSGLGPDTEVGWTVATDKAFTNVVAKGSTTATAASDHTVKADIRGLAPATDHWFRFSAGGTDSPAGRARTAPAADAAVAGLRFGVVSCANWEAGYFAAYRHLAARGDLDAWLHLGDYIYEYGAGEYGTRGTSVRSHAPAHEILTLADYRVRHGRYKTDPDLQALHAAAPVVAIWDDHEIANDTWSGGAENHTEGVEGAWAARQAAAKQAYFEWMPVRPAIAGTTYRRLRFGKLADLSLLDLRSFRAQQVSLGDGDVDDPDRTLTGRAQLDWLKAGLKSSDTTWRLVGNSVMIAPFAIGSLSAELLKPLAKLLGLPQEGLAVNTDQWDGYTDDRRELLAHLRSNAIRNTVFLTGDIHMAWANDVPVNAGTYPLSASAATEFVVTSVTSDNLDDLVKVPEGTVSALASPVIRAANRHVHWVDTDRHGYGVLDITAERAQMDYYVLSDRTQAGATASWSRSYRTRSGTQRVERTYDPE,0.67,-0.17392519729917355,s^(-1),wildtype,SABIO, +train_WT_idx003149,train,kcat,esmc,5,WT,3149,1.11.1.7,Armoracia rusticana,h2o2,CCCCCCCCCCCCCCCC/C=C\OC[C@@H](O)COP(=O)(O)OCCN,MHPMRRAVVLVVTVALVLAFPGPAAGETTRTTDNPWLDARVLNMAHAGGENEAPANTLYAFKRAVKLGANMLELDVQSTKDDQLVVIHNATVDQTTDGTGKVRDLTFEQVHELDAAYNFIPGRHAVPGEPPESYPLRGVRTGEKKPPPGYQPSDFAIPKLADVLEAFPRTPINIEIKGTSDADIPSFLHNAKLLARLLKKTGRTDFIVTSFNDLAVAKFHLLAPDIPIAPGMAGLAAYFLLGVKPMHGTVALQIPVRYQGLEIATPEFIRRAHADGYAVHVWFSGTAPDDEATYNRIIDSCADGLMPAYPALLERILDERGIERPGRPGVDPCG,4.51,0.6541765418779605,s^(-1),wildtype,SABIO, +train_WT_idx003150,train,kcat,esmc,5,WT,3150,1.11.1.7,Armoracia rusticana,h2o2,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](OP(=O)(O)OP(=O)(O)O)[C@H]3O)c2[nH]1,MTAQRSTTNPVLEPLVAVHREIYPKADLSILQRAYEVADQRHASQLRQSGDPYITHPLAVANILAELGMDTTTLVAALLHDTVEDTGYTLEALTEEFGEEVGHLVDGVTKLDRVVLGSAAEGETIRKMITAMARDPRVLVIKVADRLHNMRTMRFLPPEKQARKARETLEVIAPLAHRLGMASVKWELEDLSFAILHPKKYEEIVRLVAGRAPSRDTYLAKVRAEIVNTLTASKIKATVEGRPKHYWSIYQKMIVKGRDFDDIHDLVGVRILCDEIRDCYAAVGVVHSLWQPMAGRFKDYIAQPRYGVYQSLHTTVVGPEGKPLEVQIRTRDMHRTAEYGIAAHWRYKEAKGRNGVLHPHAAAEIDDMAWMRQLLDWQREAADPGEFLESLRYDLAVQEIFVFTPKGDVITLPTGSTPVDFAYAVHTEVGHRCIGARVNGRLVALERKLENGEVVEVFTSKAPNAGPSRDWQQFVVSPRAKTKIRQWFAKERREEALETGKDAMAREVRRGGLPLQRLVNGESMAAVARELHYADVSALYTAIGEGHVSAKHVVQRLLAELGGIDQAEEELAERSTPATMPRRPRSTDDVGVSVPGAPGVLTKLAKCCTPVPGDVIMGFVTRGGGVSVHRTDCTNAASLQQQAERIIEVLWAPSPSSVFLVAIQVEALDRHRLLSDVTRALADEKVNILSASVTTSGDRVAISRFTFEMGDPKHLGHLLNAVRNVEGVYDVYRVTSAA,2.91,0.4638929889859073,s^(-1),wildtype,SABIO, +train_WT_idx003151,train,kcat,esmc,5,WT,3151,1.11.1.7,Armoracia rusticana,h2o2,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](OP(=O)(O)OP(=O)(O)O)[C@H]3O)c2[nH]1,MTAQRSTTNPVLEPLVAVHREIYPKADLSILQRAYEVADQRHASQLRQSGDPYITHPLAVANILAELGMDTTTLVAALLHDTVEDTGYTLEALTEEFGEEVGHLVDGVTKLDRVVLGSAAEGETIRKMITAMARDPRVLVIKVADRLHNMRTMRFLPPEKQARKARETLEVIAPLAHRLGMASVKWELEDLSFAILHPKKYEEIVRLVAGRAPSRDTYLAKVRAEIVNTLTASKIKATVEGRPKHYWSIYQKMIVKGRDFDDIHDLVGVRILCDEIRDCYAAVGVVHSLWQPMAGRFKDYIAQPRYGVYQSLHTTVVGPEGKPLEVQIRTRDMHRTAEYGIAAHWRYKEAKGRNGVLHPHAAAEIDDMAWMRQLLDWQREAADPGEFLESLRYDLAVQEIFVFTPKGDVITLPTGSTPVDFAYAVHTEVGHRCIGARVNGRLVALERKLENGEVVEVFTSKAPNAGPSRDWQQFVVSPRAKTKIRQWFAKERREEALETGKDAMAREVRRGGLPLQRLVNGESMAAVARELHYADVSALYTAIGEGHVSAKHVVQRLLAELGGIDQAEEELAERSTPATMPRRPRSTDDVGVSVPGAPGVLTKLAKCCTPVPGDVIMGFVTRGGGVSVHRTDCTNAASLQQQAERIIEVLWAPSPSSVFLVAIQVEALDRHRLLSDVTRALADEKVNILSASVTTSGDRVAISRFTFEMGDPKHLGHLLNAVRNVEGVYDVYRVTSAA,2.97,0.4727564493172124,s^(-1),wildtype,SABIO, +train_WT_idx003152,train,kcat,esmc,5,WT,3152,1.11.1.7,Armoracia rusticana,h2o2,CCOP(=O)(OCC)Oc1ccc([N+](=O)[O-])cc1,MQTRRVVLKSAAAAGTLLGGLAGCASVAGSIGTGDRINTVRGPITISEAGFTLTHEHICGSSAGFLRAWPEFFGSRKALAEKAVRGLRRARAAGVRTIVDVSTFDIGRDVSLLAEVSRAADVHIVAATGLWFDPPLSMRLRSVEELTQFFLREIQYGIEDTGIRAGIIKVATTGKATPFQELVLKAAARASLATGVPVTTHTAASQRDGEQQAAIFESEGLSPSRVCIGHSDDTDDLSYLTALAARGYLIGLDHIPHSAIGLEDNASASALLGIRSWQTRALLIKALIDQGYMKQILVSNDWLFGFSSYVTNIMDVMDRVNPDGMAFIPLRVIPFLREKGVPQETLAGITVTNPARFLSPTLRAS,9150.0,3.9614210940664485,s^(-1),wildtype,SABIO, +train_WT_idx003153,train,kcat,esmc,5,WT,3153,1.11.1.7,Armoracia rusticana,h2o2,CCOP(=O)(OCC)Oc1ccc([N+](=O)[O-])cc1,MAKLIALTLLGMGLALFRNHQSSYQTRLNALREVQPVELPNCNLVKGIETGSEDLEILPNGLAFISSGLKYPGIKSFNPNSPGKILLMDLNEEDPTVLELGITGSKFDVSSFNPHGISTFTDEDNAMYLLVVNHPDAKSTVELFKFQEEEKSLLHLKTIRHKLLPNLNDIVAVGPEHFYGTNDHYFLDPYLQSWEMYLGLAWSYVVYYSPSEVRVVAEGFDFANGINISPDGKYVYIAELLAHKIHVYEKHANWTLTPLKSLDFNTLVDNISVDPETGDLWVGCHPNGMKIFFYDSENPPASEVLRIQNILTEEPKVTQVYAENGTVLQGSTVASVYKGKLLIGTVFHKALYCEL,5.0,0.6989700043360189,s^(-1),wildtype,SABIO, +train_WT_idx003154,train,kcat,esmc,5,WT,3154,1.11.1.7,Armoracia rusticana,h2o2,CC(C)OP(=O)(F)OC(C)C,MEIPVIEPLFTKVTEDIPGAEGPVFDKNGDFYIVAPEVEVNGKPAGEILRIDLKTGKKTVICKPEVNGYGGIPAGCQCDRDANQLFVADMRLGLLVVQTDGTFEEIAKKDSEGRRMQGCNDCAFDYEGNLWITAPAGEVAPADYTRSMQEKFGSIYCFTTDGQMIQVDTAFQFPNGIAVRHMNDGRPYQLIVAETPTKKLWSYDIKGPAKIENKKVWGHIPGTHEGGADGMDFDEDNNLLVANWGSSHIEVFGPDGGQPKMRIRCPFEKPSNLHFKPQTKTIFVTEHENNAVWKFEWQRNGKKQYCETLKFGIF,1218.6,3.0858611737884503,s^(-1),wildtype,SABIO, +train_WT_idx003155,train,kcat,esmc,5,WT,3155,1.11.1.7,Armoracia rusticana,h2o2,O=CCP(=O)(O)O,MKIEAVIFDWAGTTVDYGCFAPLEVFMEIFHKRGVAITAEEARKPMGLLKIDHVRALTEMPRIASEWNRVFRQLPTEADIQEMYEEFEEILFAILPRYASPINGVKEVIASLRERGIKIGSTTGYTREMMDIVAKEAALQGYKPDFLVTPDDVPAGRPYPWMCYKNAMELGVYPMNHMIKVGDTVSDMKEGRNAGMWTVGVILGSSELGLTEEEVENMDSVELREKIEVVRNRFVENGAHFTIETMQELESVMEHIEKQELIIS,15.0,1.1760912590556813,s^(-1),wildtype,SABIO, +train_WT_idx003156,train,kcat,esmc,5,WT,3156,1.11.1.7,Armoracia rusticana,h2o2,O=C(O)C(=O)CP(=O)(O)O,MTKNQALRAALDSGRLFTAMAAHNPLVAKLAEQAGFGGIWGSGFELSASYAVPDANILSMSTHLEMMRAIASTVSIPLIADIDTGFGNAVNVHYVVPQYEAAGASAIVMEDKTFPKDTSLRTDGRQELVRIEEFQGKIAAATAARADRDFVVIARVEALIAGLGQQEAVRRGQAYEEAGADAILIHSRQKTPDEILAFVKSWPGKVPLVLVPTAYPQLTEADIAALSKVGIVIYGNHAIRAAVGAVREVFARIRRDGGIREVDAALPSVKEIIELQGDERMRAVEARYLK,105.0,2.0211892990699383,s^(-1),wildtype,SABIO, +train_WT_idx003158,train,kcat,esmc,5,WT,3158,1.11.1.7,Armoracia rusticana,h2o2,O=C([O-])C(=O)[O-],MTKNQALRAALDSGRLFTAMAAHNPLVAKLAEQAGFGGIWGSGFELSASYAVPDANILSMSTHLEMMRAIASTVSIPLIADIDTGFGNAVNVHYVVPQYEAAGASAIVMEDKTFPKDTSLRTDGRQELVRIEEFQGKIAAATAARADRDFVVIARVEALIAGLGQQEAVRRGQAYEEAGADAILIHSRQKTPDEILAFVKSWPGKVPLVLVPTAYPQLTEADIAALSKVGIVIYGNHAIRAAVGAVREVFARIRRDGGIREVDAALPSVKEIIELQGDERMRAVEARYLK,105.0,2.0211892990699383,s^(-1),wildtype,SABIO, +train_WT_idx003159,train,kcat,esmc,5,WT,3159,1.11.1.7,Armoracia rusticana,h2o2,O=C(O)C(=O)CS(=O)(=O)O,MTKNQALRAALDSGRLFTAMAAHNPLVAKLAEQAGFGGIWGSGFELSASYAVPDANILSMSTHLEMMRAIASTVSIPLIADIDTGFGNAVNVHYVVPQYEAAGASAIVMEDKTFPKDTSLRTDGRQELVRIEEFQGKIAAATAARADRDFVVIARVEALIAGLGQQEAVRRGQAYEEAGADAILIHSRQKTPDEILAFVKSWPGKVPLVLVPTAYPQLTEADIAALSKVGIVIYGNHAIRAAVGAVREVFARIRRDGGIREVDAALPSVKEIIELQGDERMRAVEARYLK,105.0,2.0211892990699383,s^(-1),wildtype,SABIO, +train_WT_idx003160,train,kcat,esmc,5,WT,3160,1.11.1.7,Armoracia rusticana,h2o2,S=C=S,MVSEYIDSELKRLEDYALRRVKGIPNNRRLWVLTCMDERVHIEQSLGIQPDDAHIYRNAGGIVTDDAIRSASLTTNFFGTKEIIVVTHTDCGMLRFTGEEVAKYFISKGIKPTEVQLDPLLPAFRISSEEDFIKWFKFYEDLGVKSPDEMALKGVEILRNHPLIPKDVRITGYVYEVETHRLRKPNQIIYNETSKFEHGTIVKE,952.0,2.9786369483844743,s^(-1),wildtype,SABIO, +train_WT_idx003161,train,kcat,esmc,5,WT,3161,1.11.1.7,Armoracia rusticana,h2o2,C[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)[C@@H](O[C@@H]([C@H](O)[C@@H](O)C=O)[C@H](O)CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1N[C@H]1C=C(CO)[C@@H](O)[C@H](O)[C@H]1O,MKFFLLLFTIGFCWAQYSPNTQQGRTSIVHLFEWRWVDIALECERYLAPKGFGGVQVSPPNENVAIYNPFRPWWERYQPVSYKLCTRSGNEDEFRNMVTRCNNVGVRIYVDAVINHMCGNAVSAGTSSTCGSYFNPGSRDFPAVPYSGWDFNDGKCKTGSGDIENYNDATQVRDCRLTGLLDLALEKDYVRSKIAEYMNHLIDIGVAGFRLDASKHMWPGDIKAILDKLHNLNSNWFPAGSKPFIYQEVIDLGGEPIKSSDYFGNGRVTEFKYGAKLGTVIRKWNGEKMSYLKNWGEGWGFVPSDRALVFVDNHDNQRGHGAGGASILTFWDARLYKMAVGFMLAHPYGFTRVMSSYRWPRQFQNGNDVNDWVGPPNNNGVIKEVTINPDTTCGNDWVCEHRWRQIRNMVIFRNVVDGQPFTNWYDNGSNQVAFGRGNRGFIVFNNDDWSFSLTLQTGLPAGTYCDVISGDKINGNCTGIKIYVSDDGKAHFSISNSAEDPFIAIHAESKL,0.87,-0.060480747381381476,s^(-1),wildtype,SABIO, +train_WT_idx003162,train,kcat,esmc,5,WT,3162,1.11.1.7,Armoracia rusticana,h2o2,O=[N+]([O-])c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,MEKQWWKESVVYQIYPRSFMDSNGDGIGDLRGIISKLDYLKELGIDVIWLSPVYESPNDDNGYDISDYCKIMNEFGTMEDWDELLHEMHERNMKLMMDLVVNHTSDEHNWFIESRKSKDNKYRDYYIWRPGKEGKEPNNWGAAFSGSAWQYDEMTDEYYLHLFSKKQPDLNWDNEKVRQDVYEMMKFWLEKGIDGFRMDVINFISKEEGLPTVETEEEGYVSGHKHFMNGPNIHKYLHEMNEEVLSHYDIMTVGEMPGVTTEEAKLYTGEERKELQMVFQFEHMDLDSGEGGKWDVKPCSLLTLKENLTKWQKALEHTGWNSLYWNNHDQPRVVSRFGNDGMYRIESAKMLATVLHMMKGTPYIYQGEEIGMTNVRFESIDEYRDIETLNMYKEKVMERGEDIEKVMQSIYIKGRDNARTPMQWDDQNHAGFTTGEPWITVNPNYKEINVKQAIQNKDSIFYYYKKLIELRKNNEIVVYGSYDLILENNPSIFAYVRTYGVEKLLVIANFTAEECIFELPEDISYSEVELLIHNYDVENGPIENITLRPYEAMVFKLK,483.0,2.683947130751512,s^(-1),wildtype,SABIO, +train_WT_idx003163,train,kcat,esmc,5,WT,3163,1.11.1.7,Armoracia rusticana,h2o2,[Ca+2],MHLPSLSLSLTALAIASPSAAYPHFGSSQPVLHSSSDTTQSRADAIKAAFSHAWDGYLQYAFPHDELHPVSNGYGDSRNGWGASAVDALSTAVIMRNATIVNQILDHVGKIDYSKTNTTVSLFETTIRYLGGMLSGYDLLKGPVSDLVQNSSKIDVLLTQSKNLADVLKFAFDTPSGVPYNNLNITSGGNDGAKTNGLAVTGTLALEWTRLSDLTGDTTYADLSQKAESYLLNPQPKSAEPFPGLVGSNINISNGQFTDAQVSWNGGDDSYYEYLIKMYVYDPKRFGLYKDRWVAAAQSTMQHLASHPSSRPDLTFLASYNNGTLGLSSQHLTCFDGGSFLLGGTVLNRTDFINFGLDLVSGCHDTYNSTLTGIGPESFSWDTSDIPSSQQSLYEKAGFYITSGAYILRPEVIESFYYAWRVTGQETYRDWIWSAFSAVNDYCRTSSGFSGLTDVNAANGGSRYDNQESFLFAEVMKYSYMAFAEDAAWQVQPGSGNQFVFNTEAHPVRVSST,1.95,0.290034611362518,s^(-1),wildtype,SABIO, +train_WT_idx003164,train,kcat,esmc,5,WT,3164,1.11.1.7,Armoracia rusticana,h2o2,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MKKKSFSIVIAGGGSTFTPGIVLMLLDHLEEFPIRKLKLYDNDKERQDRIAGACDVFIREKAPDIEFAATTDPEEAFTDVDFVMAHIRVGKYAMRALDEQIPLKYGVVGQETCGPGGIAYGMRSIGGVLEILDYMEKYSPDAWMLNYSNPAAIVAEATRRLRPNSKILNICDMPVGIEDRMAQILGLSSRKEMKVRYYGLNHFGWWTSIQDQEGNDLMPKLKEHVSQYGYIPKTEAEAVEASWNDTFAKARDVQAADPDTLPNTYLQYYLFPDDMVKKSNPNHTRANEVMEGREAFIFSQCDMITREQSSENSEIKIDDHASYIVDLARAIAYNTGERMLLIVENNGAIANFDPTAMVEVPCIVGSNGPEPITVGTIPQFQKGLMEQQVSVEKLTVEAWAEKSFQKLWQALILSKTVPNARVARLILEDLVEANKDFWPELDQSPTRIS,1.3,0.11394335230683679,s^(-1),wildtype,SABIO, +train_WT_idx003165,train,kcat,esmc,5,WT,3165,1.11.1.7,Armoracia rusticana,h2o2,[Mn+2],MKKKSFSIVIAGGGSTFTPGIVLMLLDHLEEFPIRKLKLYDNDKERQDRIAGACDVFIREKAPDIEFAATTDPEEAFTDVDFVMAHIRVGKYAMRALDEQIPLKYGVVGQETCGPGGIAYGMRSIGGVLEILDYMEKYSPDAWMLNYSNPAAIVAEATRRLRPNSKILNICDMPVGIEDRMAQILGLSSRKEMKVRYYGLNHFGWWTSIQDQEGNDLMPKLKEHVSQYGYIPKTEAEAVEASWNDTFAKARDVQAADPDTLPNTYLQYYLFPDDMVKKSNPNHTRANEVMEGREAFIFSQCDMITREQSSENSEIKIDDHASYIVDLARAIAYNTGERMLLIVENNGAIANFDPTAMVEVPCIVGSNGPEPITVGTIPQFQKGLMEQQVSVEKLTVEAWAEKSFQKLWQALILSKTVPNARVARLILEDLVEANKDFWPELDQSPTRIS,1.1,0.04139268515822508,s^(-1),wildtype,SABIO, +train_WT_idx003166,train,kcat,esmc,5,WT,3166,1.11.1.7,Armoracia rusticana,h2o2,NC1C(O)O[C@H](CO)C(O[C@@H]2O[C@H](CO)C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3N)[C@H](O)C2N)C1O,MHSQHRTARIALAVVLTAIPASLATAGVGYASTQASTAVKAGAGLDDPHKKEIAMELVSSAENSSLDWKAQYKYIEDIGDGRGYTGGIIGFCSGTGDMLELVQHYTDLEPGNILAKYLPALKKVNGSASHSGLGTPFTKDWATAAKDTVFQQAQNDERDRVYFDPAVSQAKADGLRALGQFAYYDAIVMHGPGNDPTSFGGIRKTAMKKARTPAQGGDETTYLNAFLDARKAAMLTEAAHDDTSRVDTEQRVFLKAGNLDLNPPLKWKTYGDPYVINS,12.125,1.0836817472743012,s^(-1),wildtype,SABIO, +train_WT_idx003167,train,kcat,esmc,5,WT,3167,1.11.1.7,Armoracia rusticana,h2o2,CC(O)=NC1C(OC2C(CO)OC(Oc3ccc4c(C)cc(=O)oc4c3)C(N=C(C)O)C2O)OC(CO)C(O)C1O,MSTRKAVIGYYFIPTNQINNYTETDTSVVPFPVSNITPAKAKQLTHINFSFLDINSNLECAWDPATNDAKARDVVNRLTALKAHNPSLRIMFSIGGWYYSNDLGVSHANYVNAVKTPAARTKFAQSCVRIMKDYGFDGVDIDWEYPQAAEVDGFIAALQEIRTLLNQQTIADGRQALPYQLTIAGAGGAFFLSRYYSKLAQIVAPLDYINLMTYDLAGPWEKITNHQAALFGDAAGPTFYNALREANLGWSWEELTRAFPSPFSLTVDAAVQQHLMMEGVPSAKIVMGVPFYGRAFKGVSGGNGGQYSSHSTPGEDPYPNADYWLVGCDECVRDKDPRIASYRQLEQMLQGNYGYQRLWNDKTKTPYLYHAQNGLFVTYDDAESFKYKAKYIKQQQLGGVMFWHLGQDNRNGDLLAALDRYFNAADYDDSQLDMGTGLRYTGVGPGNLPIMTAPAYVPGTTYAQGALVSYQGYVWQTKWGYITSAPGSDSAWLKVGRLA,18.0,1.255272505103306,s^(-1),wildtype,SABIO, +train_WT_idx003168,train,kcat,esmc,5,WT,3168,1.11.1.7,Armoracia rusticana,h2o2,C=CC/C(=N\OS(=O)(=O)O)S[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,MKLLMLAFVFLLALATCKGDEFVCEENEPFTCNQTKLFNSGNFEKGFIFGVASSAYQVEGGRGRGLNVWDSFTHRFPEKGGADLGNGDTTCDSYTLWQKDIDVMDELNSTGYRFSIAWSRLLPKGKRSRGVNPGAIKYYNGLIDGLVAKNMTPFVTLFHWDLPQTLQDEYNGFLNKTIVDDFKDYADLCFELFGDRVKNWITINQLYTVPTRGYALGTDAPGRCSPKIDVRCPGGNSSTEPYIVAHNQLLAHAAAVDVYRTKYKDDQKGMIGPVMITRWFLPFDHSQESKDATERAKIFFHGWFMGPLTEGKYPDIMREYVGDRLPEFSETEAALVKGSYDFLGLNYYVTQYAQNNQTIVPSDVHTALMDSRTTLTSKNATGHAPGPPFNAASYYYPKGIYYVMDYFKTTYGDPLIYVTENGFSTPGDEDFEKATADYKRIDYLCSHLCFLSKVIKEKNVNVKGYFAWSLGDNYEFCNGFTVRFGLSYVDFANITGDRDLKASGKWFQKFINVTDEDSTNQDLLRSSVSSKNRDRKSLADA,6.5,0.8129133566428556,s^(-1),wildtype,SABIO, +train_WT_idx003170,train,kcat,esmc,5,WT,3170,1.11.1.7,Armoracia rusticana,h2o2,CC(O)=N[C@H]1/C(=N/OC(O)=Nc2ccccc2)O[C@H](CO)[C@@H](O)[C@@H]1O,MKRKMLKRLLTSAFACMFIANGLITTTVRAVGPKTGEENQVLVPNLNPTPENLEVVGDGFKITSSINLVGEEEADENAVNALREFLTANNIEINSENDPNSTTLIIGEVDDDIPELDEALNGTTAENLKEEGYALVSNDGKIAIEGKDGDGTFYGVQTFKQLVKESNIPEVNITDYPTVSARGIVEGFYGTPWTHQDRLDQIKFYGENKLNTYIYAPKDDPYHREKWREPYPESEMQRMQELINASAENKVDFVFGISPGIDIRFDGDAGEEDFNHLITKAESLYDMGVRSFAIYWDDIQDKSAAKHAQVLNRFNEEFVKAKGDVKPLITVPTEYDTGAMVSNGQPRAYTRIFAETVDPSIEVMWTGPGVVTNEIPLSDAQLISGIYNRNMAVWWNYPVTDYFKGKLALGPMHGLDKGLNQYVDFFTVNPMEHAELSKISIHTAADYSWNMDNYDYDKAWNRAIDMLYGDLAEDMKVFANHSTRMDNKTWAKSGREDAPELRAKMDELWNKLSSKEDASALIEELYGEFARMEEACNNLKANLPEVALEECSRQLDELITLAQGDKASLDMIVAQLNEDTEAYESAKEIAQNKLNTALSSFAVISEKVAQSFIQEALSFDLTLINPRTVKITASSEETSGENAPASFASDGDMNTFWHSKWSSPAHEGPHHLTLELDNVYEINKVKYAPRQDSKNGRITGYKVSVSLDGENFTEVKTGTLEDNAAIKFIEFDSVDAKYVRLDVTDSVSDQANGRGKFATAAEVNVHGKLKENAEVTGSVSLEALEEVQVGENLEVGVGIDELVNAEAFAYDFTLNYDENAFEYVEAISDDGVFVNAKKIEDGKVRVLVSSLTGEPLPAKEVLAKVVLRAEAKAEGSNLSVTNSSVGDGEGLVHEIAGTEKTVNIIEGTSPEIVVNPVRDFKASEINKKNVTVTWTEPETTEGLEGYILYKDGKKVAEIGKDETSYTFKKLNRHTIYNFKIAAKYSNGEVSSKESLTLRTAR,8.0,0.9030899869919435,s^(-1),wildtype,SABIO, +train_WT_idx003173,train,kcat,esmc,5,WT,3173,1.11.1.7,Armoracia rusticana,h2o2,O=[N+]([O-])c1ccc(O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,MRIGNLNVEIEFIADNIVRVLYYYGREAIVDNSLVVLPNLEKLSIKGESTGPSIISFSSESLSVDINTSNGELIMKDNKGGIVVKEKRRDLKFNEELSTYNVEQEFELSEGERVYGLGQHAGGNGLGQSSAYKLDYSGLSTTLSQRNTDIGIPFIVSSKGYGILWDNYSLGSISLRRNKLKVWFEAGKKIDYYVIYGDSIDDVIKGYRKLTGDAPLLPKWAYGYWQSKERYKSQDEITSVVKEFRERKIPLDVIVLDWRYWGKYGWNAFKFDETDFPRPKDMVEEIHKMGAKLAISIWPTFGKETEVFKDMESKGCIILGTTAFNPFKDECRELFWSYVKGFYDLGIDAYWLDASEPETGLGLVFFSPIHDVDLEIGKGYEYLNAYPLMETKAVYEGQRRISNKRVVILTRSAFAGQQRHSAISWSGDVLGDWATLRAQIPAGLNFSISGIPYWTTDTGGFFSGNPETKAYAEIFVRWFQWSTFCPILRVHGTIFPKEPWRFPREYQEVILKYIRLRYKLLPYIYSLAWMTYSIGYTIMRPLVMDFRDDQNVYDFDEQYMFGPYILISPVTLPSIIEKEVYLPSKEYWYDFWTGEKLEGGRMMDVKVTLDTIPLFVRSGAVLPLLGKNVNNAEEYWDVIDLRVYPGKNGYFELYDDDGITYEYEKGKYYIIPITWDEDKQELTIGKKRGELEMSKKIIKIIWVEKGKGIEHTKPDVEIEYNGKETITVKRG,0.05,-1.3010299956639813,s^(-1),wildtype,SABIO, +train_WT_idx003174,train,kcat,esmc,5,WT,3174,1.11.1.7,Armoracia rusticana,h2o2,O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO[C@H]1OC[C@@H](O)[C@H](O)[C@H]1O,MIMNMKNIFYCLLPGLLLGACSNKVYEKTGDSVIVKVQHKETGGPRLVRLQVMGDKLIHVSATADSKFADPQSLIVVPQKKQTSFAVVQNGDTITVSTEEVKASVLASTGEVWFTDKNGELILQENKGGGKTFTPIEVEGTKGYTVCQVFESPEDEAFYGLGQHQADEFNYKGKNEELFQYNTKVSVPFVVSNKNYGILLDSYSFCRFGNPNDYSQLNRIFKLYDKTGQEGALTGTYVPKKGETLVRREDSIYFENLKTIENLPKKLPLMGAKVTYEGEIEPAQTGEFKFILYYAGYVKVYLNNEPVVPERWRTAWNPNSYKFAAHLEAGKRVPLKIEWQPDGGQSYCGLRALTPVNPEEQGKQSWWSEMTKQLDYYFMAGENMDDVISGYRSLTGKSPVMPKWAMGFWQSREKYNTQEEMLGALKGFRDRKIPLDNIVLDWNHWPENAWGSHEFDKARFPDPKAMVDSIHAMHARMMISVWPKFYVTTEHFKEFDENGWMYQQSVKDSLKDWVGPGYHYGFYDAYDPDARKLFWKQMYEHYYPLGIDAWWMDASEPNVRDCTDLEYRKALCGPTALGSSTEFFNAYALMNAEAIYDGQRGVDNNKRVFLLTRSGFAGLQRYSTATWSGDIGTRWEDMKAQISAGLNFAMSGIPYWTMDIGGFCVENRYVAGQKQWNATKTENADYKEWRELNTRWYQFGAFVPLYRAHGQYPFREIWEIAPEGHPAYQSVVYYTKLRYNMMPYIYSLAGMTWFDDYTIMRPLVMDFTADAEVNDIGDQFMFGPSFMVSPVYRYGDRSREIYFPQAEGWYDFYSGKFQAGGERKVIEAPYERIPLYVRAGAIIPFGDDIQYTDEKPAEHIRLYIYQGADGEFTLYEDEGVNYNYEQGMYAMIPMKYDEATKTLVIGERQGEFPGMLKERTFTVVTVNKEKAQPFDLNAKGVTVKYNGSEQTLKL,1.78,0.250420002308894,s^(-1),wildtype,SABIO, +train_WT_idx003175,train,kcat,esmc,5,WT,3175,1.11.1.7,Armoracia rusticana,h2o2,OCC1OC(OC2C(OCC3OC(OC4C(COC5OCC(O)C(O)C5OC5OC(CO)C(O)C(O)C5O)OC(OC5C(CO)OC(O)C(O)C5O)C(O)C4O)C(O)C(O)C3OC3OC(COC4OCC(O)C(O)C4O)C(O)C(O)C3O)OCC(O)C2O)C(O)C(O)C1O,MIMNMKNIFYCLLPGLLLGACSNKVYEKTGDSVIVKVQHKETGGPRLVRLQVMGDKLIHVSATADSKFADPQSLIVVPQKKQTSFAVVQNGDTITVSTEEVKASVLASTGEVWFTDKNGELILQENKGGGKTFTPIEVEGTKGYTVCQVFESPEDEAFYGLGQHQADEFNYKGKNEELFQYNTKVSVPFVVSNKNYGILLDSYSFCRFGNPNDYSQLNRIFKLYDKTGQEGALTGTYVPKKGETLVRREDSIYFENLKTIENLPKKLPLMGAKVTYEGEIEPAQTGEFKFILYYAGYVKVYLNNEPVVPERWRTAWNPNSYKFAAHLEAGKRVPLKIEWQPDGGQSYCGLRALTPVNPEEQGKQSWWSEMTKQLDYYFMAGENMDDVISGYRSLTGKSPVMPKWAMGFWQSREKYNTQEEMLGALKGFRDRKIPLDNIVLDWNHWPENAWGSHEFDKARFPDPKAMVDSIHAMHARMMISVWPKFYVTTEHFKEFDENGWMYQQSVKDSLKDWVGPGYHYGFYDAYDPDARKLFWKQMYEHYYPLGIDAWWMDASEPNVRDCTDLEYRKALCGPTALGSSTEFFNAYALMNAEAIYDGQRGVDNNKRVFLLTRSGFAGLQRYSTATWSGDIGTRWEDMKAQISAGLNFAMSGIPYWTMDIGGFCVENRYVAGQKQWNATKTENADYKEWRELNTRWYQFGAFVPLYRAHGQYPFREIWEIAPEGHPAYQSVVYYTKLRYNMMPYIYSLAGMTWFDDYTIMRPLVMDFTADAEVNDIGDQFMFGPSFMVSPVYRYGDRSREIYFPQAEGWYDFYSGKFQAGGERKVIEAPYERIPLYVRAGAIIPFGDDIQYTDEKPAEHIRLYIYQGADGEFTLYEDEGVNYNYEQGMYAMIPMKYDEATKTLVIGERQGEFPGMLKERTFTVVTVNKEKAQPFDLNAKGVTVKYNGSEQTLKL,31.0,1.4913616938342726,s^(-1),wildtype,SABIO, +train_WT_idx003176,train,kcat,esmc,5,WT,3176,1.11.1.7,Armoracia rusticana,h2o2,CC(O)=N[C@@H]1[C@@H](O)C[C@](Oc2ccc3c(C)cc(=O)oc3c2)(C(=O)O)O[C@H]1C(O)[C@H](O)CO,MLPSTVQTLTLLLTSGGVLLSLYVSASLSYLLYSDVLLKFSSTKTTAPTMSLECTNASNAQTVNHSATKEMTFPPPEPEWTYPRLSCQGSTFQKALLISPHRFGEIKGNSAPLIIREPFVACGPKECRHFALTHYAAQPGGYYNGTRKDRNKLRHLVSVKLGKIPTVENSIFHMAAWSGSACHDGREWTYIGVDGPDNDALVKIKYGEAYTDTYHSYAHNILRTQESACNCIGGDCYLMITDGSASGISKCRFLKIREGRIIKEILPTGRVEHTEECTCGFASNKTIECACRDNSYTAKRPFVKLNVETDTAEIRLMCTKTYLDTPRPDDGSIAGPCESNGDKWLGGIKGGFVHQRMASKIGRWYSRTMSKTNRMGMELYVKYDGDPWTDSDALTLSGVMVSIEEPGWYSFGFEIKDKKCDVPCIGIEMVHDGGKDTWHSAATAIYCLMGSGQLLWDTVTGVDMAL,0.5,-0.3010299956639812,s^(-1),wildtype,SABIO, +train_WT_idx003178,train,kcat,esmc,5,WT,3178,1.11.1.7,Armoracia rusticana,h2o2,CC(O)=N[C@@H]1[C@@H](O)C[C@](Oc2ccc3c(C)cc(=O)oc3c2)(C(=O)O)O[C@H]1C(O)[C@H](O)CO,MNPNQKIITIGSICMVVGIISLILQIGNIISIWISHSIQTGSQNHTGICNQSIITYKNSTWVNQTYVNISNTNVVAGKGTTSVILAGNSSLCPIRGWAIYSKDNGIRIGSKGDVFVIREPFISCSHLECRTFFLTQGALLNDKHSNGTVKDRSPYRALMSCPVGEAPSPYNSRFESVAWSACACHDGMGWLTIGISGPDDEAVAVLKYNGIITETIKSWRKKILRTQESECVCVNGSCFTIMTDGPSDGPASYKIFKIEKGKVTKSIELDAPNSHYEECSCYPDTGKVMCVCRDNWHGSNRPWVSFDQNLDYQIGYICSGVFGDNPRPKDGKGSCGPVYVDGANGVKGFSYRYGNGVWIGRTKSDSSRQGFEMIWDPNGWTETDSNFFVKQDIVAMTDWSGYSGSFVQHPELTGLDCMRPCFWVELIRGRPKEKTIWTSGSSISFCGVNSDTVDWSWPDGAELPFTIDK,5.5,0.7403626894942439,s^(-1),wildtype,SABIO, +train_WT_idx003179,train,kcat,esmc,5,WT,3179,1.11.1.7,Armoracia rusticana,h2o2,CC(O)=N[C@@H]1[C@@H](O)C[C@](Oc2ccc3c(C)cc(=O)oc3c2)(C(=O)O)O[C@H]1C(O)[C@H](O)CO,MNPNQKIITIGSICMVVGIISLILQIGNIVSIWISHSIQTGNQNHTGTCDQSIITYKNSTWVNQTYVNISNTNVVAGKDTTSVILAGNSSLCPIRGWAIYSKDNGVRIGSKGDVFVIREPFISCSHLECKTFFLTQGALLNDKHSNGTVKDRSPYRALMSCPVGEAPSPYNSRFESVAWSASACHDGMGWLTIGISGPDDGAVAVLKYNGIITETIKSWRKEILRTQESECVCVNGSCFTIMTDGPSGGPASYKIFKIEKGKVTKSIELDAPNSHYEECSCYPDTSKVMCVCRDNWHGSNRPWVSFDQNLDYQMGYICSGVFGDNPRPKDGKGSCGPVNVDGADGVKGFSYRYGNGGWIGRTKSNSSRKGFEMIWDPNGWTDPDSNFLVKQDIVAMTDWSGYSGSFVQHPELTGLDCMRPCFWVELIRGRPKENTIWTSGSSISFCGVNSDTVDWSWPDDAELPLNIDK,6.51,0.8135809885681919,s^(-1),wildtype,SABIO, +train_WT_idx003180,train,kcat,esmc,5,WT,3180,1.11.1.7,Armoracia rusticana,h2o2,CC(O)=N[C@@H]1[C@@H](O)C[C@](Oc2ccc3c(C)cc(=O)oc3c2)(C(=O)O)O[C@H]1C(O)[C@H](O)CO,MNPNQKIITIGSICMAIGIISLILQIGNIVSIWISHSIQTGSQNYTGICNQRIITYENSTWVNQTYVNINNTNVVAGQDTTSVALAGNSSLCPISGWAIYSKDNSIRIGSKGDVFVIREPFISCSHLECRTFFLTQGALLNDKHSNGTVKDRSPYRALMSCPIGEAPSPYNSRFESVAWSASACHDGMGWLTIGISGPDDGAVAVLKYNGIITETIKSWRKRILRTQESECVCVNGSCFTIMTDGPNNGPASYKIFKIEKGKITKSIELDAPNSHYEECSCYPDAGTVMCVCRDNWHGSNRPWVSFNQNLDYQIGYICSGVFGDNPRPKDGKGSCGPVTVDGADGVKGFSYRYGNGVWIGRTKSNSSRRGFEMIWDPNGWTDTDSKFLVKQDVVAMTDWSGYSGSFVQHPELTGLDCMRPCFWVELIRGRPRENTTIWTSGSSISFCGVNGDTANWSWPDGAELPFTIDK,6.5,0.8129133566428556,s^(-1),wildtype,SABIO, +train_WT_idx003181,train,kcat,esmc,5,WT,3181,1.11.1.7,Armoracia rusticana,h2o2,CC(O)=N[C@@H]1[C@@H](O)C[C@](Oc2ccc3c(C)cc(=O)oc3c2)(C(=O)O)O[C@H]1C(O)[C@H](O)CO,MNPNQKIITIGSISMAIGIISLILQIGNIISIWASHSIQTGSQNHTGICNQRIITYENSTWVNQTYVNINNTNVVAGKDKTSVTLAGNSSLCPIRGWAIYTKDNSIRIGSKGDVFVIREPFISCSHLECRTFFLTQGALLNDKHSNGTVKDRSPYRALMSCPLGEAPSPYNSRFESVAWSASACHDGMGWLTIGISGPDNGAVAVLKYNGIITETIKSWKKRILRTQESECVCVNGSCFTIMTDGPSNGAASYRIFKIEKGKVTKSIELDAPNYHYEECSCYPDTGTVMCVCRDNWHGSNRPWVSFNQNLDYQIGYICSGVFGDNPRPKDGEGSCNPVTVDGADGVKGFSYRYGNGVWIGRTKSNRLRKGFEMIWDPNGWTDTDSDFSVKQDVVAMTDWSGYSGSFVQHPELTGLDCMRPCFWVELIRGRPRENTTIWTSGSSISFCGVNSDTANWSWPDGAELPFTIDK,6.11,0.7860412102425542,s^(-1),wildtype,SABIO, +train_WT_idx003182,train,kcat,esmc,5,WT,3182,1.11.1.7,Armoracia rusticana,h2o2,[Ca+2],MNPNQKIITIGSICLVVGLISLILQIGNIISIWISHSIQTGSQNHTGICNQNIITYKNSTWVKDTTSVILTGNSSLCPIRGWAIYSKDNSIRIGSKGDVFVIREPFISCSHLECRTFFLTQGALLNDKHSNGTVKDRSPYRALMSCPVGEAPSPYNSRFESVAWSASACHDGMGWLTIGISGPDNGAVAVLKYNGIITETIKSWRKKILRTQESECACVNGSCFTIMTDGPSDGLASYKIFKIEKGKVTKSIELNAPNSHYEECSCYPDTGKVMCVCRDNWHGSNRPWVSFDQNLDYQIGYICSGVFGDNPRPEDGTGSCGPVYVDGANGVKGFSYRYGNGVWIGRTKSHSSRHGFEMIWDPNGWTETDSKFSVRQDVVAMTDWSGYSGSFVQHPELTGLDCMRPCFWVELIRGRPKEKTIWTSASSISFCGVNSDTVDWSWPDGAELPFSIDK,7.78,0.890979596989689,s^(-1),wildtype,SABIO, +train_WT_idx003183,train,kcat,esmc,5,WT,3183,1.11.1.7,Armoracia rusticana,h2o2,CC(O)=N[C@@H]1[C@@H](O)C[C@](Oc2ccc3c(C)cc(=O)oc3c2)(C(=O)O)O[C@H]1C(O)[C@H](O)CO,MEEVTTCSFNSPLFRQEDDRGITYRIPALLYIPPTHTFLAFAEKRSTRRDEDALHLVLRRGLRIGQLVQWGPLKPLMEATLPGHRTMNPCPVWEQKSGCVFLFFICVRGHVTERQQIVSGRNAARLCFIYSQDAGCSWSEVRDLTEEVIGSELKHWATFAVGPGHGIQLQSGRLVIPAYTYYIPSWFFCFQLPCKTRPHSLMIYSDDLGVTWHHGRLIRPMVTVECEVAEVTGRAGHPVLYCSARTPNRCRAEALSTDHGEGFQRLALSRQLCEPPHGCQGSVVSFRPLEIPHRCQDSSSKDAPTIQQSSPGSSLRLEEEAGTPSESWLLYSHPTSRKQRVDLGIYLNQTPLEAACWSRPWILHCGPCGYSDLAALEEEGLFGCLFECGTKQECEQIAFRLFTHREILSHLQGDCTSPGRNPSQFKSN,0.006388889,-2.194574657196747,s^(-1),wildtype,SABIO, +train_WT_idx003184,train,kcat,esmc,5,WT,3184,1.11.1.7,Armoracia rusticana,h2o2,CC(O)=N[C@@H]1[C@@H](O)C[C@](Oc2ccc3c(C)cc(=O)oc3c2)(C(=O)O)O[C@H]1C(O)[C@H](O)CO,MASLPVLQKESVFQSGAHAYRIPALLYLPGQQSLLAFAEQRASKKDEHAELIVLRRGDYDAPTHQVQWQAQEVVAQARLDGHRSMNPCPLYDAQTGTLFLFFIAIPGQVTEQQQLQTRANVTRLCQVTSTDHGRTWSSPRDLTDAAIGPAYREWSTFAVGPGHCLQLHDRARSLVVPAYAYRKLHPIQRPIPSAFCFLSHDHGRTWARGHFVAQDTLECQVAEVETGEQRVVTLNARSHLRARVQAQSTNDGLDFQESQLVKKLVEPPPQGCQGSVISFPSPRSGPGSPAQWLLYTHPTHSWQRADLGAYLNPRPPAPEAWSEPVLLAKGSCAYSDLQSMGTGPDGSPLFGCLYEANDYEEIVFLMFTLKQAFPAEYLPQ,22.92,1.3602146132953523,s^(-1),wildtype,SABIO, +train_WT_idx003188,train,kcat,esmc,5,WT,3188,1.11.1.7,Armoracia 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rusticana,h2o2,OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,MWWKEAVIYQVYPRSFQDTNGDGVGDLEGVRRRLPYLKSLGVDALWLSPFYKSPMKDFGYDVADYCDVDPVFGTLQDFDRLLEEAHALGLKVLVDLVPNHTSSEHPWFLESRASRNSPKRDWYIWKDPAPDGGPPNNWQSFFGGPAWTLDEATGQYYLHQFLPEQPDLNWRNPEVREAIYEVMRFWLRRGVDGFRVDVLWLLAEDLLFRDEPGNPDWRPGMWDRGRHLHIFTEDQPETYAYVREMRQVLDEFSEPGRERVMVGEIYLPYPQLVRYYQAGCHLPFNFHLIFRGLPDWRPENLARIVEEYESLLTRWDWPNWVLGNHDQPRLASRLGEAQARVAAMLLFTLRGTPTWYYGDEIGMKNGEIPPEKVQDPAALRQKDRLGEHNLPPGRDPERTPMQWDDTPFAGFSTVEPWLPVNPDYKTRNVAAQEQDPRSMLHLVRRLIALRKDPDLLYGAYRTYRAREGVYAYLRGEGWLVALNLTEKEKALELPRGGRVVLSTHLDREERVGERLFLRPDEGVAVRLD,257.0,2.4099331233312946,s^(-1),wildtype,SABIO, +train_WT_idx003203,train,kcat,esmc,5,WT,3203,1.11.1.7,Armoracia rusticana,h2o2,[Ca+2],MWWKEAVIYQVYPRSFQDTNGDGVGDLEGVRRRLPYLKSLGVDALWLSPFYKSPMKDFGYDVADYCDVDPVFGTLQDFDRLLEEAHALGLKVLVDLVPNHTSSEHPWFLESRASRNSPKRDWYIWKDPAPDGGPPNNWQSFFGGPAWTLDEATGQYYLHQFLPEQPDLNWRNPEVREAIYEVMRFWLRRGVDGFRVDVLWLLAEDLLFRDEPGNPDWRPGMWDRGRHLHIFTEDQPETYAYVREMRQVLDEFSEPGRERVMVGEIYLPYPQLVRYYQAGCHLPFNFHLIFRGLPDWRPENLARIVEEYESLLTRWDWPNWVLGNHDQPRLASRLGEAQARVAAMLLFTLRGTPTWYYGDEIGMKNGEIPPEKVQDPAALRQKDRLGEHNLPPGRDPERTPMQWDDTPFAGFSTVEPWLPVNPDYKTRNVAAQEQDPRSMLHLVRRLIALRKDPDLLYGAYRTYRAREGVYAYLRGEGWLVALNLTEKEKALELPRGGRVVLSTHLDREERVGERLFLRPDEGVAVRLD,22.0,1.3424226808222062,s^(-1),wildtype,SABIO, +train_WT_idx003205,train,kcat,esmc,5,WT,3205,1.11.1.7,Armoracia rusticana,h2o2,O=C[C@H](O)[C@@H](O)[C@H](O[C@H]1O[C@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O[C@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O)[C@H](O)CO,MKAVIVFCLMALSIVDAAWKPLPENLKEDLIVYQVYPRSFKDSNGDGIGDIEGIKEKLDHFLEMGVDMFWLSPIYPSPMVDFGYDISNYTDVHPIFGTISDLDNLVSAAHEKGLKIILDFVPNHTSDQHEWFQLSLKNIEPYNNYYIWHPGKIVNGKRVPPTNWVGVFGGSAWSWREERQAYYLHQFAPEQPDLNYYNPVVLDDMQNVLRFWLRRGFDGFRVDALPYICEDMRFLDEPLSGETNDPNKTEYTLKIYTHDIPETYNVVRKFRDVLDEFPQPKHMLIEAYTNLSMTMKYYDYGADFPFNFAFIKNVSRDSNSSDFKKLVDNWMTYMPPSGIPNWVPGNHDQLRLVSRFGEEKARMITTMSLLLPGVAVNYYGDEIGMSDTYISWEDTQDPQGCGAGKENYQTMSRDPARTPFQWDDSVSAGFSSSSNTWLRVNENYKTVNLAAEKKDKNSFFNMFKKFASLKKSPYFKEANLNTRMLNDNVFAFSRETEDNGSLYAILNFSNEEQIVDLKAFNNVPKKLNMFYNNFNSDIKSISNNEQVKVSALGFFILISQDAKFGNF,4.67,0.6693168805661122,s^(-1),wildtype,SABIO, +train_WT_idx003206,train,kcat,esmc,5,WT,3206,1.11.1.7,Armoracia rusticana,h2o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s^(-1),wildtype,SABIO, +train_WT_idx003207,train,kcat,esmc,5,WT,3207,1.11.1.7,Armoracia rusticana,h2o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s^(-1),wildtype,SABIO, +train_WT_idx003210,train,kcat,esmc,5,WT,3210,1.11.1.7,Armoracia rusticana,h2o2,O=[N+]([O-])c1ccc(O[C@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1,MPSVKIGIIGAGSAVFSLRLVSDLCKTPGLSGSTVTLMDIDEERLDAILTIAKKYVEEVGADLKFEKTMNLDDVIIDADFVINTAMVGGHTYLEKVRQIGEKYGYYRGIDAQEFNMVSDYYTFSNYNQLKYFVDIARKIEKLSPKAWYLQAANPIFEGTTLVTRTVPIKAVGFCHGHYGVMEIVEKLGLEEEKVDWQVAGVNHGIWLNRFRYNGGNAYPLLDKWIEEKSKDWKPENPFNDQLSPAAIDMYRFYGVMPIGDTVRNSSWRYHRDLETKKKWYGEPWGGADSEIGWKWYQDTLGKVTEITKKVAKFIKENPSVRLSDLGSVLGKDLSEKQFVLEVEKILDPERKSGEQHIPFIDALLNDNKARFVVNIPNKGIIHGIDDDVVVEVPALVDKNGIHPEKIEPPLPDRVVKYYLRPRIMRMEMALEAFLTGDIRIIKELLYRDPRTKSDEQVEKVIEEILALPENEEMRKHYLKR,10.48,1.0203612826477078,s^(-1),wildtype,SABIO, +train_WT_idx003211,train,kcat,esmc,5,WT,3211,1.11.1.7,Armoracia rusticana,h2o2,O[C@@H](CS)[C@@H](O)CS,MATKIVLVGAGSAQFGYGTLGDIFQSRALYGSEIILHDINPVALAVTEKTAKDFLAKEDLPFIVSATTDRRTALRGAEFVIISIEVGDRFALWDLDWQIPQQYGIQQVYGENGGPGGLFHSLRIIPPILDICADVADICPDAWIFNYSNPMSRICTTVHRRFPELNFVGMCHEIASLERYLPEMLNTSFDNLSLRAGGLNHFSVLLDARYKDSGKDAYADVRAKAPDYFASLPGYSDILAYTRQHGKLVDTEGSTERHALGGKDSSYPWADRTLFKEILEKFHCMPITVDSHFGEYISWAGEVSDHRGILDFYTFYRNYLGGVQPKIELKLKERVVSIMEGILTDSGYEEAAVNIPNRGFIKQLPEFIAVEVPAIIDRKGVHGIQVDIPPGIGGLLSNQIAIHDLTAEAIIAGSRDLVIQALLVDSVNNQCRAIPELVDVMISRQQPWLNYLK,0.85,-0.07058107428570727,s^(-1),wildtype,SABIO, +train_WT_idx003213,train,kcat,esmc,5,WT,3213,1.11.1.7,Armoracia rusticana,h2o2,O=C(CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@H](O)CO,MATKIVLVGAGSAQFGYGTLGDIFQSRALYGSEIILHDINPVALAVTEKTAKDFLAKEDLPFIVSATTDRRTALRGAEFVIISIEVGDRFALWDLDWQIPQQYGIQQVYGENGGPGGLFHSLRIIPPILDICADVADICPDAWIFNYSNPMSRICTTVHRRFPELNFVGMCHEIASLERYLPEMLNTSFDNLSLRAGGLNHFSVLLDARYKDSGKDAYADVRAKAPDYFASLPGYSDILAYTRQHGKLVDTEGSTERHALGGKDSSYPWADRTLFKEILEKFHCMPITVDSHFGEYISWAGEVSDHRGILDFYTFYRNYLGGVQPKIELKLKERVVSIMEGILTDSGYEEAAVNIPNRGFIKQLPEFIAVEVPAIIDRKGVHGIQVDIPPGIGGLLSNQIAIHDLTAEAIIAGSRDLVIQALLVDSVNNQCRAIPELVDVMISRQQPWLNYLK,0.4,-0.3979400086720376,s^(-1),wildtype,SABIO, +train_WT_idx003214,train,kcat,esmc,5,WT,3214,1.11.1.7,Armoracia rusticana,h2o2,N=C(O)c1ccc[n+]([C@@H]2O[C@H](COP(=O)(O)OP(=O)([O-])OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c1,MATKIVLVGAGSAQFGYGTLGDIFQSRALYGSEIILHDINPVALAVTEKTAKDFLAKEDLPFIVSATTDRRTALRGAEFVIISIEVGDRFALWDLDWQIPQQYGIQQVYGENGGPGGLFHSLRIIPPILDICADVADICPDAWIFNYSNPMSRICTTVHRRFPELNFVGMCHEIASLERYLPEMLNTSFDNLSLRAGGLNHFSVLLDARYKDSGKDAYADVRAKAPDYFASLPGYSDILAYTRQHGKLVDTEGSTERHALGGKDSSYPWADRTLFKEILEKFHCMPITVDSHFGEYISWAGEVSDHRGILDFYTFYRNYLGGVQPKIELKLKERVVSIMEGILTDSGYEEAAVNIPNRGFIKQLPEFIAVEVPAIIDRKGVHGIQVDIPPGIGGLLSNQIAIHDLTAEAIIAGSRDLVIQALLVDSVNNQCRAIPELVDVMISRQQPWLNYLK,0.5833333,-0.2340832308501962,s^(-1),wildtype,SABIO, +train_WT_idx003215,train,kcat,esmc,5,WT,3215,1.11.1.7,Armoracia rusticana,h2o2,O=C(CO)[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,MATKIVLVGAGSAQFGYGTLGDIFQSRALYGSEIILHDINPVALAVTEKTAKDFLAKEDLPFIVSATTDRRTALRGAEFVIISIEVGDRFALWDLDWQIPQQYGIQQVYGENGGPGGLFHSLRIIPPILDICADVADICPDAWIFNYSNPMSRICTTVHRRFPELNFVGMCHEIASLERYLPEMLNTSFDNLSLRAGGLNHFSVLLDARYKDSGKDAYADVRAKAPDYFASLPGYSDILAYTRQHGKLVDTEGSTERHALGGKDSSYPWADRTLFKEILEKFHCMPITVDSHFGEYISWAGEVSDHRGILDFYTFYRNYLGGVQPKIELKLKERVVSIMEGILTDSGYEEAAVNIPNRGFIKQLPEFIAVEVPAIIDRKGVHGIQVDIPPGIGGLLSNQIAIHDLTAEAIIAGSRDLVIQALLVDSVNNQCRAIPELVDVMISRQQPWLNYLK,0.3666667,-0.4357285300801227,s^(-1),wildtype,SABIO, +train_WT_idx003216,train,kcat,esmc,5,WT,3216,1.11.1.7,Armoracia rusticana,h2o2,O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,MGRIKSSSGRCSTARLEAVAVLVVVFGVASSSLRGCIAQQSGGGLTRGSFPEGFVFGTASAAYQYEGAVKEDGRGQTIWDTFAHTFGKITDFSNADVAVDQYHRFEEDIQLMADMGMDAYRFSIAWSRIYPNGVGQVNQAGIDHYNKLIDALLAKGIQPYVTLYHWDLPQALEDKYKGWLDRQIVDDFAAYAETCFREFGDRVKHWITLNEPHTVAIQGYDAGLQAPGRCSVLLHLYCKAGNSGTEPYVVAHHFILAHAAAASIYRTKYKATQNGQLGIAFDVMWFEPMSNTTIDIEAAKRAQEFQLGWFADPFFFGDYPATMRARVGERLPRFTADEAAVVKGALDFVGINHYTTYYTRHNNTNIIGTLLNNTLADTGTVSLPFKNGKPIGDRANSIWLYIVPRGMRSLMNYVKERYNSPPVYITENGMDDSNNPFISIKDALKDSKRIKYHNDYLTNLAASIKEDGCDVRGYFAWSLLDNWEWAAGYSSRFGLYFVDYKDNLKRYPKNSVQWFKALLKT,38.9,1.5899496013257077,s^(-1),wildtype,SABIO, +train_WT_idx003218,train,kcat,esmc,5,WT,3218,1.11.1.7,Armoracia rusticana,h2o2,CCCCCCCCO[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O,MGRIKSSSGRCSTARLEAVAVLVVVFGVASSSLRGCIAQQSGGGLTRGSFPEGFVFGTASAAYQYEGAVKEDGRGQTIWDTFAHTFGKITDFSNADVAVDQYHRFEEDIQLMADMGMDAYRFSIAWSRIYPNGVGQVNQAGIDHYNKLIDALLAKGIQPYVTLYHWDLPQALEDKYKGWLDRQIVDDFAAYAETCFREFGDRVKHWITLNEPHTVAIQGYDAGLQAPGRCSVLLHLYCKAGNSGTEPYVVAHHFILAHAAAASIYRTKYKATQNGQLGIAFDVMWFEPMSNTTIDIEAAKRAQEFQLGWFADPFFFGDYPATMRARVGERLPRFTADEAAVVKGALDFVGINHYTTYYTRHNNTNIIGTLLNNTLADTGTVSLPFKNGKPIGDRANSIWLYIVPRGMRSLMNYVKERYNSPPVYITENGMDDSNNPFISIKDALKDSKRIKYHNDYLTNLAASIKEDGCDVRGYFAWSLLDNWEWAAGYSSRFGLYFVDYKDNLKRYPKNSVQWFKALLKT,12.4,1.0934216851622351,s^(-1),wildtype,SABIO, +train_WT_idx003219,train,kcat,esmc,5,WT,3219,1.11.1.7,Armoracia rusticana,h2o2,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,MSAAKLPKSFVWGYATAAYQIEGSPDKDGREPSIWDTFCKAPGKIADGSSGDVATDSYNRWREDVQLLKSYGVKAYRFSLSWSRIIPKGGRSDPVNGAGIKHYRTLIEELVKEGITPFVTLYHWDLPQALDDRYGGWLNKEEAIQDFTNYAKLCFESFGDLVQNWITFNEPWVISVMGYGNGIFAPGHVSNTEPWIVSHHIILAHAHAVKLYRDEFKEKQGGQIGITLDSHWLIPYDDTDASKEATLRAMEFKLGRFANPIYKGEYPPRIKKILGDRLPEFTPEEIELVKGSSDFFGLNTYTTHLVQDGGSDELAGFVKTGHTRADGTQLGTQSDMGWLQTYGPGFRWLLNYLWKAYDKPVYVTENGFPVKGENDLPVEQAVDDTDRQAYYRDYTEALLQAVTEDGADVRGYFGWSLLDNFEWAEGYKVRFGVTHVDYETQKRTPKKSAEFLSRWFKEHIEE,91.405,1.960969952987846,s^(-1),wildtype,SABIO, +train_WT_idx003220,train,kcat,esmc,5,WT,3220,1.11.1.7,Armoracia rusticana,h2o2,Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,MAFPAGFGWAAATAAYQVEGGWDADGKGPCVWDTFTHQGGERVFKNQTGDVACGSYTLWEEDLKCIKQLGLTHYRFSLSWSRLLPDGTTGFINQKGIDYYNKIIDDLLKNGVTPIVTLYHFDLPQTLEDQGGWLSEAIIESFDKYAQFCFSTFGDRVKQWITINEANVLSVMSYDLGMFPPGIPHFGTGGYQAAHNLIKAHARSWHSYDSLFRKKQKGMVSLSLFAVWLEPADPNSVSDQEAAKRAITFHLDLFAKPIFIDGDYPEVVKSQIASMSQKQGYPSSRLPEFTEEEKKMIKGTADFFAVQYYTTRLIKYQENKKGELGILQDAEIEFFPDPSWKNVDWIYVVPWGVCKLLKYIKDTYNNPVIYITENGFPQSDPAPLDDTQRWEYFRQTFQELFKAIQLDKVNLQVYCAWSLLDNFEWNQGYSSRFGLFHVDFEDPARPRVPYTSAKEYAKIIRNNGLEAHL,1.229167,0.08961089204131573,s^(-1),wildtype,SABIO, +train_WT_idx003221,train,kcat,esmc,5,WT,3221,1.11.1.7,Armoracia rusticana,h2o2,O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,MAARRANCALVLVLALALLAARDAGAAAVPKPNWLGGLSRAAFPKRFVFGTATSAYQVEGMAASGGRGPSIWDAFAHTPGNVAGNQNGDVATDQYHRYKEDVNLMKSLNFDAYRFSISWSRIFPDGEGRVNQEGVAYYNNLINYLLQKGITPYVNLYHYDLPLALEKKYGGWLNAKMADLFTEYADFCFKTFGNRVKHWFTFNEPRIVALLGYDQGTNPPKRCTKCAAGGNSATEPYIVAHNFLLSHAAAVARYRTKYQAAQQGKVGIVLDFNWYEALSNSTEDQAAAQRARDFHIGWYLDPLINGHYPQIMQDLVKDRLPKFTPEQARLVKGSADYIGINQYTASYMKGQQLMQQTPTSYSADWQVTYVFAKNGKPIGPQANSNWLYIVPWGMYGCVNYIKQKYGNPTVVITENGMDQPANLSRDQYLRDTTRVHFYRSYLTQLKKAIDEGANVAGYFAWSLLDNFEWLSGYTSKFGIVYVDFNTLERHPKASAYWFRDMLKH,4.69,0.6711728427150834,s^(-1),wildtype,SABIO, +train_WT_idx003223,train,kcat,esmc,5,WT,3223,1.11.1.7,Armoracia rusticana,d-tyrosinol,O=[N+]([O-])c1ccc(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)cc1,MAFPAGFGWAAATAAYQVEGGWDADGKGPCVWDTFTHQGGERVFKNQTGDVACGSYTLWEEDLKCIKQLGLTHYRFSLSWSRLLPDGTTGFINQKGIDYYNKIIDDLLKNGVTPIVTLYHFDLPQTLEDQGGWLSEAIIESFDKYAQFCFSTFGDRVKQWITINEANVLSVMSYDLGMFPPGIPHFGTGGYQAAHNLIKAHARSWHSYDSLFRKKQKGMVSLSLFAVWLEPADPNSVSDQEAAKRAITFHLDLFAKPIFIDGDYPEVVKSQIASMSQKQGYPSSRLPEFTEEEKKMIKGTADFFAVQYYTTRLIKYQENKKGELGILQDAEIEFFPDPSWKNVDWIYVVPWGVCKLLKYIKDTYNNPVIYITENGFPQSDPAPLDDTQRWEYFRQTFQELFKAIQLDKVNLQVYCAWSLLDNFEWNQGYSSRFGLFHVDFEDPARPRVPYTSAKEYAKIIRNNGLEAHL,1.88,0.2741578492636798,s^(-1),wildtype,SABIO, +train_WT_idx003224,train,kcat,esmc,5,WT,3224,1.11.1.7,Armoracia rusticana,d-tyrosinol,O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1,MAFPAGFGWAAATAAYQVEGGWDADGKGPCVWDTFTHQGGERVFKNQTGDVACGSYTLWEEDLKCIKQLGLTHYRFSLSWSRLLPDGTTGFINQKGIDYYNKIIDDLLKNGVTPIVTLYHFDLPQTLEDQGGWLSEAIIESFDKYAQFCFSTFGDRVKQWITINEANVLSVMSYDLGMFPPGIPHFGTGGYQAAHNLIKAHARSWHSYDSLFRKKQKGMVSLSLFAVWLEPADPNSVSDQEAAKRAITFHLDLFAKPIFIDGDYPEVVKSQIASMSQKQGYPSSRLPEFTEEEKKMIKGTADFFAVQYYTTRLIKYQENKKGELGILQDAEIEFFPDPSWKNVDWIYVVPWGVCKLLKYIKDTYNNPVIYITENGFPQSDPAPLDDTQRWEYFRQTFQELFKAIQLDKVNLQVYCAWSLLDNFEWNQGYSSRFGLFHVDFEDPARPRVPYTSAKEYAKIIRNNGLEAHL,5.53,0.7427251313046983,s^(-1),wildtype,SABIO, +train_WT_idx003225,train,kcat,esmc,5,WT,3225,1.11.1.7,Burkholderia pseudomallei,h2o2,O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,MAFPAGFGWAAATAAYQVEGGWDADGKGPCVWDTFTHQGGERVFKNQTGDVACGSYTLWEEDLKCIKQLGLTHYRFSLSWSRLLPDGTTGFINQKGIDYYNKIIDDLLKNGVTPIVTLYHFDLPQTLEDQGGWLSEAIIESFDKYAQFCFSTFGDRVKQWITINEANVLSVMSYDLGMFPPGIPHFGTGGYQAAHNLIKAHARSWHSYDSLFRKKQKGMVSLSLFAVWLEPADPNSVSDQEAAKRAITFHLDLFAKPIFIDGDYPEVVKSQIASMSQKQGYPSSRLPEFTEEEKKMIKGTADFFAVQYYTTRLIKYQENKKGELGILQDAEIEFFPDPSWKNVDWIYVVPWGVCKLLKYIKDTYNNPVIYITENGFPQSDPAPLDDTQRWEYFRQTFQELFKAIQLDKVNLQVYCAWSLLDNFEWNQGYSSRFGLFHVDFEDPARPRVPYTSAKEYAKIIRNNGLEAHL,0.645,-0.19044028536473223,s^(-1),wildtype,SABIO, +train_WT_idx003226,train,kcat,esmc,5,WT,3226,1.11.1.7,Amycolatopsis sp.,h2o2,O=c1cc(-c2ccc(O)cc2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,MAFPAGFGWAAATAAYQVEGGWDADGKGPCVWDTFTHQGGERVFKNQTGDVACGSYTLWEEDLKCIKQLGLTHYRFSLSWSRLLPDGTTGFINQKGIDYYNKIIDDLLKNGVTPIVTLYHFDLPQTLEDQGGWLSEAIIESFDKYAQFCFSTFGDRVKQWITINEANVLSVMSYDLGMFPPGIPHFGTGGYQAAHNLIKAHARSWHSYDSLFRKKQKGMVSLSLFAVWLEPADPNSVSDQEAAKRAITFHLDLFAKPIFIDGDYPEVVKSQIASMSQKQGYPSSRLPEFTEEEKKMIKGTADFFAVQYYTTRLIKYQENKKGELGILQDAEIEFFPDPSWKNVDWIYVVPWGVCKLLKYIKDTYNNPVIYITENGFPQSDPAPLDDTQRWEYFRQTFQELFKAIQLDKVNLQVYCAWSLLDNFEWNQGYSSRFGLFHVDFEDPARPRVPYTSAKEYAKIIRNNGLEAHL,1.15,0.06069784035361165,s^(-1),wildtype,SABIO, +train_WT_idx003227,train,kcat,esmc,5,WT,3227,1.11.1.7,Bacillus altitudinis,h2o2,O=C1C[C@@H](c2ccc(O)cc2)Oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c21,MAFPAGFGWAAATAAYQVEGGWDADGKGPCVWDTFTHQGGERVFKNQTGDVACGSYTLWEEDLKCIKQLGLTHYRFSLSWSRLLPDGTTGFINQKGIDYYNKIIDDLLKNGVTPIVTLYHFDLPQTLEDQGGWLSEAIIESFDKYAQFCFSTFGDRVKQWITINEANVLSVMSYDLGMFPPGIPHFGTGGYQAAHNLIKAHARSWHSYDSLFRKKQKGMVSLSLFAVWLEPADPNSVSDQEAAKRAITFHLDLFAKPIFIDGDYPEVVKSQIASMSQKQGYPSSRLPEFTEEEKKMIKGTADFFAVQYYTTRLIKYQENKKGELGILQDAEIEFFPDPSWKNVDWIYVVPWGVCKLLKYIKDTYNNPVIYITENGFPQSDPAPLDDTQRWEYFRQTFQELFKAIQLDKVNLQVYCAWSLLDNFEWNQGYSSRFGLFHVDFEDPARPRVPYTSAKEYAKIIRNNGLEAHL,1.4,0.14612803567823798,s^(-1),wildtype,SABIO, +train_WT_idx003230,train,kcat,esmc,5,WT,3230,1.11.1.9,Saccharomyces cerevisiae,reduced glutathione,O=c1c(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)c(O)c2)oc2cc(O)cc(O)c12,MAFPAGFGWAAATAAYQVEGGWDADGKGPCVWDTFTHQGGERVFKNQTGDVACGSYTLWEEDLKCIKQLGLTHYRFSLSWSRLLPDGTTGFINQKGIDYYNKIIDDLLKNGVTPIVTLYHFDLPQTLEDQGGWLSEAIIESFDKYAQFCFSTFGDRVKQWITINEANVLSVMSYDLGMFPPGIPHFGTGGYQAAHNLIKAHARSWHSYDSLFRKKQKGMVSLSLFAVWLEPADPNSVSDQEAAKRAITFHLDLFAKPIFIDGDYPEVVKSQIASMSQKQGYPSSRLPEFTEEEKKMIKGTADFFAVQYYTTRLIKYQENKKGELGILQDAEIEFFPDPSWKNVDWIYVVPWGVCKLLKYIKDTYNNPVIYITENGFPQSDPAPLDDTQRWEYFRQTFQELFKAIQLDKVNLQVYCAWSLLDNFEWNQGYSSRFGLFHVDFEDPARPRVPYTSAKEYAKIIRNNGLEAHL,0.3,-0.5228787452803376,s^(-1),wildtype,SABIO, +train_WT_idx003231,train,kcat,esmc,5,WT,3231,1.11.1.9,Saccharomyces cerevisiae,cumene hydroperoxide,O=c1cc(-c2ccc(O)c(O)c2)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc(O)c12,MAFPAGFGWAAATAAYQVEGGWDADGKGPCVWDTFTHQGGERVFKNQTGDVACGSYTLWEEDLKCIKQLGLTHYRFSLSWSRLLPDGTTGFINQKGIDYYNKIIDDLLKNGVTPIVTLYHFDLPQTLEDQGGWLSEAIIESFDKYAQFCFSTFGDRVKQWITINEANVLSVMSYDLGMFPPGIPHFGTGGYQAAHNLIKAHARSWHSYDSLFRKKQKGMVSLSLFAVWLEPADPNSVSDQEAAKRAITFHLDLFAKPIFIDGDYPEVVKSQIASMSQKQGYPSSRLPEFTEEEKKMIKGTADFFAVQYYTTRLIKYQENKKGELGILQDAEIEFFPDPSWKNVDWIYVVPWGVCKLLKYIKDTYNNPVIYITENGFPQSDPAPLDDTQRWEYFRQTFQELFKAIQLDKVNLQVYCAWSLLDNFEWNQGYSSRFGLFHVDFEDPARPRVPYTSAKEYAKIIRNNGLEAHL,3.05,0.48429983934678583,s^(-1),wildtype,SABIO, +train_WT_idx003232,train,kcat,esmc,5,WT,3232,1.11.1.9,Saccharomyces cerevisiae,t-butylhydroperoxide,O=C1CC(c2ccc(O)c(O)c2)Oc2cc(OC3OC(CO)C(O)C(O)C3O)cc(O)c21,MAFPAGFGWAAATAAYQVEGGWDADGKGPCVWDTFTHQGGERVFKNQTGDVACGSYTLWEEDLKCIKQLGLTHYRFSLSWSRLLPDGTTGFINQKGIDYYNKIIDDLLKNGVTPIVTLYHFDLPQTLEDQGGWLSEAIIESFDKYAQFCFSTFGDRVKQWITINEANVLSVMSYDLGMFPPGIPHFGTGGYQAAHNLIKAHARSWHSYDSLFRKKQKGMVSLSLFAVWLEPADPNSVSDQEAAKRAITFHLDLFAKPIFIDGDYPEVVKSQIASMSQKQGYPSSRLPEFTEEEKKMIKGTADFFAVQYYTTRLIKYQENKKGELGILQDAEIEFFPDPSWKNVDWIYVVPWGVCKLLKYIKDTYNNPVIYITENGFPQSDPAPLDDTQRWEYFRQTFQELFKAIQLDKVNLQVYCAWSLLDNFEWNQGYSSRFGLFHVDFEDPARPRVPYTSAKEYAKIIRNNGLEAHL,1.26,0.10037054511756291,s^(-1),wildtype,SABIO, +train_WT_idx003233,train,kcat,esmc,5,WT,3233,1.11.1.9,Saccharomyces cerevisiae,cumene hydroperoxide,O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,MGCAPAAHYLPGGGWRRLLVVVVALVVLDRAGARVRAADDDTGGLSRAAFPKGFVFGTATSAFQVEGMAASGGRGPSIWDPFVHTPGNIAGNGNADVTTDEYHRYKEDVDLLKSLNFDAYRFSISWSRIFPDGEGKVNTEGVAYYNNLIDYVIKQGLIPYVNLNHYDLPLALQKKYEGWLSPKIVGVFSDYAEFCFKTYGDRVKNWFTFNEPRIVAALGHDTGTDPPNRCTKCAAGGNSATEPYIVAHNIILSHATAVDRYRNKFQASQKGKIGIVLDFNWYEPLTNSTEDQAAAQRARDFHVGWFLDPLINGQYPKNMRDIVKERLPTFTPEQAKLVKGSADYFGINQYTANYMADQPAPQQAATSYSSDWHVSFIFQRNGVPIGQQANSNWLYIVPTGMYGAVNYIKEKYNNPTIIISENGMDQSGNLTREEFLHDTERIEFYKNYLTELKKAIDDGANVVAYFAWSLLDNFEWLSGYTSKFGIVYVDFTTLKRYPKDSANWFKNMLQASGPGSKSGSGTSDSQVGSATSASHPVGSAISSSHRLLLPLLVSLHFLFPSFFMFLSL,3.3,0.5185139398778875,s^(-1),wildtype,SABIO, +train_WT_idx003234,train,kcat,esmc,5,WT,3234,1.11.1.9,Mus musculus,reduced glutathione,O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)cc1,MGCAPAAHYLPGGGWRRLLVVVVALVVLDRAGARVRAADDDTGGLSRAAFPKGFVFGTATSAFQVEGMAASGGRGPSIWDPFVHTPGNIAGNGNADVTTDEYHRYKEDVDLLKSLNFDAYRFSISWSRIFPDGEGKVNTEGVAYYNNLIDYVIKQGLIPYVNLNHYDLPLALQKKYEGWLSPKIVGVFSDYAEFCFKTYGDRVKNWFTFNEPRIVAALGHDTGTDPPNRCTKCAAGGNSATEPYIVAHNIILSHATAVDRYRNKFQASQKGKIGIVLDFNWYEPLTNSTEDQAAAQRARDFHVGWFLDPLINGQYPKNMRDIVKERLPTFTPEQAKLVKGSADYFGINQYTANYMADQPAPQQAATSYSSDWHVSFIFQRNGVPIGQQANSNWLYIVPTGMYGAVNYIKEKYNNPTIIISENGMDQSGNLTREEFLHDTERIEFYKNYLTELKKAIDDGANVVAYFAWSLLDNFEWLSGYTSKFGIVYVDFTTLKRYPKDSANWFKNMLQASGPGSKSGSGTSDSQVGSATSASHPVGSAISSSHRLLLPLLVSLHFLFPSFFMFLSL,0.24,-0.619788758288394,s^(-1),wildtype,SABIO, +train_WT_idx003235,train,kcat,esmc,5,WT,3235,1.11.1.9,Mus musculus,h2o2,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,MGCAPAAHYLPGGGWRRLLVVVVALVVLDRAGARVRAADDDTGGLSRAAFPKGFVFGTATSAFQVEGMAASGGRGPSIWDPFVHTPGNIAGNGNADVTTDEYHRYKEDVDLLKSLNFDAYRFSISWSRIFPDGEGKVNTEGVAYYNNLIDYVIKQGLIPYVNLNHYDLPLALQKKYEGWLSPKIVGVFSDYAEFCFKTYGDRVKNWFTFNEPRIVAALGHDTGTDPPNRCTKCAAGGNSATEPYIVAHNIILSHATAVDRYRNKFQASQKGKIGIVLDFNWYEPLTNSTEDQAAAQRARDFHVGWFLDPLINGQYPKNMRDIVKERLPTFTPEQAKLVKGSADYFGINQYTANYMADQPAPQQAATSYSSDWHVSFIFQRNGVPIGQQANSNWLYIVPTGMYGAVNYIKEKYNNPTIIISENGMDQSGNLTREEFLHDTERIEFYKNYLTELKKAIDDGANVVAYFAWSLLDNFEWLSGYTSKFGIVYVDFTTLKRYPKDSANWFKNMLQASGPGSKSGSGTSDSQVGSATSASHPVGSAISSSHRLLLPLLVSLHFLFPSFFMFLSL,0.98,-0.00877392430750515,s^(-1),wildtype,SABIO, +train_WT_idx003236,train,kcat,esmc,5,WT,3236,1.11.2.1,Coprinus radians,benzyl alcohol,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](O[C@H]3[C@H](O)[C@@H](O)C(O)O[C@@H]3CO)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,MGCAPAAHYLPGGGWRRLLVVVVALVVLDRAGARVRAADDDTGGLSRAAFPKGFVFGTATSAFQVEGMAASGGRGPSIWDPFVHTPGNIAGNGNADVTTDEYHRYKEDVDLLKSLNFDAYRFSISWSRIFPDGEGKVNTEGVAYYNNLIDYVIKQGLIPYVNLNHYDLPLALQKKYEGWLSPKIVGVFSDYAEFCFKTYGDRVKNWFTFNEPRIVAALGHDTGTDPPNRCTKCAAGGNSATEPYIVAHNIILSHATAVDRYRNKFQASQKGKIGIVLDFNWYEPLTNSTEDQAAAQRARDFHVGWFLDPLINGQYPKNMRDIVKERLPTFTPEQAKLVKGSADYFGINQYTANYMADQPAPQQAATSYSSDWHVSFIFQRNGVPIGQQANSNWLYIVPTGMYGAVNYIKEKYNNPTIIISENGMDQSGNLTREEFLHDTERIEFYKNYLTELKKAIDDGANVVAYFAWSLLDNFEWLSGYTSKFGIVYVDFTTLKRYPKDSANWFKNMLQASGPGSKSGSGTSDSQVGSATSASHPVGSAISSSHRLLLPLLVSLHFLFPSFFMFLSL,6.08,0.7839035792727349,s^(-1),wildtype,SABIO, +train_WT_idx003238,train,kcat,esmc,5,WT,3238,1.11.2.1,Agrocybe aegerita,h2o2,O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,MRKFIAALRLALAAAAHLLLTLPPAQCYWLNPEIYDAGGLSRRAFPEGFVFGTAASAYQVEGMAKQGGRGPSIWDAFIEKPGTIPNNATADVTVDEYHRYKEDVNIMKNMGFDAYRFSISWSRIFPNGTGMVNQEGVDYYNRLIDYMVKKGIKPYANLYHYDLPLALHEQYLGWLSPNIVEAFADYADFCFQTFGDRVKDWFTFNEPRCVAALGYDNGFHAPGRCSGCDAGGNSTTEPYLAAHHLILSHAAAVKRYREKYQLYQKGRIGILLDFVWYEPFSDSNADRAAAQRARDFHLGWFLDPIIHGRYPYSMLEIVKDRMPTFSDEESRMVKDSIDYVGINHYTSFYMKDPGPWNLTPTSYQDDWHVGFAYERNGVPIGAQANSYWLYIVPWGINKAVTYVKETYGNPTMILSENGMDQPGNVSITQGVHDTVRIRYYRNYITELKKAIDDGAKVIGYFAWSLLDNFEWRLGYTSRFGIVYVDYKTLKRYPKDSAFWFKNMLSSKKRN,0.16,-0.7958800173440752,s^(-1),wildtype,SABIO, +train_WT_idx003239,train,kcat,esmc,5,WT,3239,1.11.2.1,Agrocybe aegerita,h2o2,O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,MKLLMLAFVFLLALATCKGDEFVCEENEPFTCNQTKLFNSGNFEKGFIFGVASSAYQVEGGRGRGLNVWDSFTHRFPEKGGADLGNGDTTCDSYTLWQKDIDVMDELNSTGYRFSIAWSRLLPKGKRSRGVNPGAIKYYNGLIDGLVAKNMTPFVTLFHWDLPQTLQDEYNGFLNKTIVDDFKDYADLCFELFGDRVKNWITINQLYTVPTRGYALGTDAPGRCSPKIDVRCPGGNSSTEPYIVAHNQLLAHAAAVDVYRTKYKDDQKGMIGPVMITRWFLPFDHSQESKDATERAKIFFHGWFMGPLTEGKYPDIMREYVGDRLPEFSETEAALVKGSYDFLGLNYYVTQYAQNNQTIVPSDVHTALMDSRTTLTSKNATGHAPGPPFNAASYYYPKGIYYVMDYFKTTYGDPLIYVTENGFSTPGDEDFEKATADYKRIDYLCSHLCFLSKVIKEKNVNVKGYFAWSLGDNYEFCNGFTVRFGLSYVDFANITGDRDLKASGKWFQKFINVTDEDSTNQDLLRSSVSSKNRDRKSLADA,1.2,0.07918124604762482,s^(-1),wildtype,SABIO, +train_WT_idx003240,train,kcat,esmc,5,WT,3240,1.11.2.1,Agrocybe aegerita,h2o2,O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,MAIPKAHYSLAVLVLLFVVVSSSQKVCNPECKAKEPFHCDNTHAFNRSGFPKNFTFGAATSAYQIEGAAHRALNGWDYFTHRYPEKVPDRSSADLACDSYDLYKDDVKLLKRMNVQAYRLSIAWSRVLPKGRLTGGVDENGITYYNNLINELKANGIEPYVTIFHWDVPQTLEDEYGGFLSTRIVEDYTNYAELLFQRFGDRVKFWITLNQPLSLALKGYGNGSYPPGRCTGCELGGDSGVEPYTVAHNQLLAHAKTVSLYRKRYQKFQGGKIGTTLIGRWFVPLNEFSELDKAAAKRAFDFFVGWFLDPLVYGKYPTIMREMVGDRLPEFTPEESALVKGSLDFLGLNYYVSQYATDAPPPTQPNAITDARVTLGFYRNGSPIGVVASSFVYYPPGFRQILNYIKDNYKNPLTYITENGVADLDLGNVTLATALADNGRIQNHCSHLSCLKCAMKDGCNVAGYFAWSLMDNYEFGNGYTLRFGMNWVNFTNPADRKEKASGKWFSKFLAK,17.0,1.2304489213782739,s^(-1),wildtype,BRENDA, +train_WT_idx003241,train,kcat,esmc,5,WT,3241,1.11.2.1,Agrocybe aegerita,h2o2,N#C[C@@H](O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)c1ccc(O)cc1,MALLLASAINHTAHPAGLRSHPNNESFSRHHLCSSPQNISKRRSNLSFRPRAQTISSESAGIHRLSPWEIPRRDWFPPSFLFGAATSAYQIEGAWNEDGKGPSTWDHFCHNFPEWIVDRSNGDVAADSYHMYAEDVRLLKEMGMDAYRFSISWPRILPKGTLAGGINEKGVEYYNKLIDLLLENGIEPYITIFHWDTPQALVDAYGGFLDEEDYKDYTDFAKVCFEKFGKTVKNWLTFNEPETFCSVSYGTGVLAPGRCSPGVSCAVPTGNSLSEPYIVAHNLLRAHAETVDIYNKYHKGADGRIGLALNVFGRVPYTNTFLDQQAQERSMDKCLGWFLEPVVRGDYPFSMRVSARDRVPYFKEKEQEKLVGSYDMIGINYYTSTFSKHIDLSPNNSPVLNTDDAYASQETKGPDGNAIGPPTGNAWINMYPKGLHDILMTMKNKYGNPPMYITENGMGDIDKGDLPKPVALEDHTRLDYIQRHLSVLKQSIDLGADVRGYFAWSLLDNFEWSSGYTERFGIVYVDRENGCERTMKRSARWLQEFNGAAKKVENNKILTPAGQLN,46.0,1.662757831681574,s^(-1),wildtype,BRENDA, +train_WT_idx003242,train,kcat,esmc,5,WT,3242,1.11.2.1,Agrocybe aegerita,benzyl alcohol,O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1,MAPLLAAAMNHAAAHPGLRSHLVGPNNESFSRHHLPSSSPQSSKRRCNLSFTTRSARVGSQNGVQMLSPSEIPQRDWFPSDFTFGAATSAYQIEGAWNEDGKGESNWDHFCHNHPERILDGSNSDIGANSYHMYKTDVRLLKEMGMDAYRFSISWPRILPKGTKEGGINPDGIKYYRNLINLLLENGIEPYVTIFHWDVPQALEEKYGGFLDKSHKSIVEDYTYFAKVCFDNFGDKVKNWLTFNEPQTFTSFSYGTGVFAPGRCSPGLDCAYPTGNSLVEPYTAGHNILLAHAEAVDLYNKHYKRDDTRIGLAFDVMGRVPYGTSFLDKQAEERSWDINLGWFLEPVVRGDYPFSMRSLARERLPFFKDEQKEKLAGSYNMLGLNYYTSRFSKNIDISPNYSPVLNTDDAYASQEVNGPDGKPIGPPMGNPWIYMYPEGLKDLLMIMKNKYGNPPIYITENGIGDVDTKETPLPMEAALNDYKRLDYIQRHIATLKESIDLGSNVQGYFAWSLLDNFEWFAGFTERYGIVYVDRNNNCTRYMKESAKWLKEFNTAKKPSKKILTPA,29.5,1.469822015978163,s^(-1),wildtype,SABIO, +train_WT_idx003243,train,kcat,esmc,5,WT,3243,1.11.2.1,Agrocybe aegerita,benzyl alcohol,OC[C@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,MAARRANCALVLVLALALLAARDAGAAAVPKPNWLGGLSRAAFPKRFVFGTATSAYQVEGMAASGGRGPSIWDAFAHTPGNVAGNQNGDVATDQYHRYKEDVNLMKSLNFDAYRFSISWSRIFPDGEGRVNQEGVAYYNNLINYLLQKGITPYVNLYHYDLPLALEKKYGGWLNAKMADLFTEYADFCFKTFGNRVKHWFTFNEPRIVALLGYDQGTNPPKRCTKCAAGGNSATEPYIVAHNFLLSHAAAVARYRTKYQAAQQGKVGIVLDFNWYEALSNSTEDQAAAQRARDFHIGWYLDPLINGHYPQIMQDLVKDRLPKFTPEQARLVKGSADYIGINQYTASYMKGQQLMQQTPTSYSADWQVTYVFAKNGKPIGPQANSNWLYIVPWGMYGCVNYIKQKYGNPTVVITENGMDQPANLSRDQYLRDTTRVHFYRSYLTQLKKAIDEGANVAGYFAWSLLDNFEWLSGYTSKFGIVYVDFNTLERHPKASAYWFRDMLKH,1.34,0.12710479836480765,s^(-1),wildtype,SABIO, +train_WT_idx003244,train,kcat,esmc,5,WT,3244,1.11.2.1,Agrocybe aegerita,benzyl alcohol,O=[N+]([O-])c1ccc(O[C@@H]2OC[C@H](O)[C@H](O)[C@H]2O)cc1,MAARRANCALVLVLALALLAARDAGAAAVPKPNWLGGLSRAAFPKRFVFGTATSAYQVEGMAASGGRGPSIWDAFAHTPGNVAGNQNGDVATDQYHRYKEDVNLMKSLNFDAYRFSISWSRIFPDGEGRVNQEGVAYYNNLINYLLQKGITPYVNLYHYDLPLALEKKYGGWLNAKMADLFTEYADFCFKTFGNRVKHWFTFNEPRIVALLGYDQGTNPPKRCTKCAAGGNSATEPYIVAHNFLLSHAAAVARYRTKYQAAQQGKVGIVLDFNWYEALSNSTEDQAAAQRARDFHIGWYLDPLINGHYPQIMQDLVKDRLPKFTPEQARLVKGSADYIGINQYTASYMKGQQLMQQTPTSYSADWQVTYVFAKNGKPIGPQANSNWLYIVPWGMYGCVNYIKQKYGNPTVVITENGMDQPANLSRDQYLRDTTRVHFYRSYLTQLKKAIDEGANVAGYFAWSLLDNFEWLSGYTSKFGIVYVDFNTLERHPKASAYWFRDMLKH,1.24,0.09342168516223508,s^(-1),wildtype,BRENDA, +train_WT_idx003245,train,kcat,esmc,5,WT,3245,1.11.2.1,Agrocybe aegerita,benzyl 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fuscum,4-nitrocatechol,OC[C@H]1O[C@H](O[C@H]2[C@H](O)[C@@H](O)C(O)O[C@@H]2CO)[C@H](O)[C@@H](O)[C@@H]1O,MKKRKILSLIAFLCISFIANAQQKLTSPDNNLVMTFQVDSKGAPTYELTYKNKVVIKPSTLGLELKKEDNTRTDFDWVDRRDLTKLDSKTNLYDGFEVKDTQTATFDETWQPVWGEEKEIRNHYNELAVTLYQPMNDRSIVIRFRLFNDGLGFRYEFPQQKSLNYFVIKEEHSQFGMNGDHIAFWIPGDYDTQEYDYTISRLSEIRGLMKEAITPNSSQTPFSQTGVQTALMMKTDDGLYINLHEAALVDYSCMHLNLDDKNMVFESWLTPDAKGDKGYMQTPCNTPWRTIIVSDDARNILASRITLNLNEPCKIADAASWVKPVKYIGVWWDMITGKGSWAYTDELTSVKLGETDYSKTKPNGKHSANTANVKRYIDFAAAHGFDAVLVEGWNEGWEDWFGNSKDYVFDFVTPYPDFDVKEIHRYAARKGIKMMMHHETSASVRNYERHMDKAYQFMADNGYNSVKSGYVGNIIPRGEHHYGQWMNNHYLYAVKKAADYKIMVNAHEATRPTGICRTYPNLIGNESARGTEYESFGGNKVYHTTILPFTRLVGGPMDYTPGIFETHCNKMNPANNSQVRSTIARQLALYVTMYSPLQMAADIPENYERFMDAFQFIKDVALDWDETNYLEAEPGEYITIARKAKDTDDWYVGCTAGENGHTSKLVFDFLTPGKQYIATVYADAKDADWKENPQAYTIKKGILTNKSKLNLHAANGGGYAISIKEVKDKSEAKGLKRL,91.0075,1.9590771843474235,s^(-1),wildtype,SABIO, +train_WT_idx003278,train,kcat,esmc,5,WT,3278,1.13.11.15,Brevibacterium 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+train_WT_idx003279,train,kcat,esmc,5,WT,3279,1.13.11.16,Escherichia coli,"3-(2,3-dihydroxyphenyl)propanoate",O=C[C@H](O[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)[C@@H](O)[C@H](O)[C@H](O)CO,MKKRKILSLIAFLCISFIANAQQKLTSPDNNLVMTFQVDSKGAPTYELTYKNKVVIKPSTLGLELKKEDNTRTDFDWVDRRDLTKLDSKTNLYDGFEVKDTQTATFDETWQPVWGEEKEIRNHYNELAVTLYQPMNDRSIVIRFRLFNDGLGFRYEFPQQKSLNYFVIKEEHSQFGMNGDHIAFWIPGDYDTQEYDYTISRLSEIRGLMKEAITPNSSQTPFSQTGVQTALMMKTDDGLYINLHEAALVDYSCMHLNLDDKNMVFESWLTPDAKGDKGYMQTPCNTPWRTIIVSDDARNILASRITLNLNEPCKIADAASWVKPVKYIGVWWDMITGKGSWAYTDELTSVKLGETDYSKTKPNGKHSANTANVKRYIDFAAAHGFDAVLVEGWNEGWEDWFGNSKDYVFDFVTPYPDFDVKEIHRYAARKGIKMMMHHETSASVRNYERHMDKAYQFMADNGYNSVKSGYVGNIIPRGEHHYGQWMNNHYLYAVKKAADYKIMVNAHEATRPTGICRTYPNLIGNESARGTEYESFGGNKVYHTTILPFTRLVGGPMDYTPGIFETHCNKMNPANNSQVRSTIARQLALYVTMYSPLQMAADIPENYERFMDAFQFIKDVALDWDETNYLEAEPGEYITIARKAKDTDDWYVGCTAGENGHTSKLVFDFLTPGKQYIATVYADAKDADWKENPQAYTIKKGILTNKSKLNLHAANGGGYAISIKEVKDKSEAKGLKRL,141.0,2.14921911265538,s^(-1),wildtype,SABIO, +train_WT_idx003280,train,kcat,esmc,5,WT,3280,1.13.11.16,Escherichia coli,"3-(2,3-dihydroxyphenyl)propanoate",OC[C@H]1O[C@H](OC[C@H]2OC(O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,MKKRKILSLIAFLCISFIANAQQKLTSPDNNLVMTFQVDSKGAPTYELTYKNKVVIKPSTLGLELKKEDNTRTDFDWVDRRDLTKLDSKTNLYDGFEVKDTQTATFDETWQPVWGEEKEIRNHYNELAVTLYQPMNDRSIVIRFRLFNDGLGFRYEFPQQKSLNYFVIKEEHSQFGMNGDHIAFWIPGDYDTQEYDYTISRLSEIRGLMKEAITPNSSQTPFSQTGVQTALMMKTDDGLYINLHEAALVDYSCMHLNLDDKNMVFESWLTPDAKGDKGYMQTPCNTPWRTIIVSDDARNILASRITLNLNEPCKIADAASWVKPVKYIGVWWDMITGKGSWAYTDELTSVKLGETDYSKTKPNGKHSANTANVKRYIDFAAAHGFDAVLVEGWNEGWEDWFGNSKDYVFDFVTPYPDFDVKEIHRYAARKGIKMMMHHETSASVRNYERHMDKAYQFMADNGYNSVKSGYVGNIIPRGEHHYGQWMNNHYLYAVKKAADYKIMVNAHEATRPTGICRTYPNLIGNESARGTEYESFGGNKVYHTTILPFTRLVGGPMDYTPGIFETHCNKMNPANNSQVRSTIARQLALYVTMYSPLQMAADIPENYERFMDAFQFIKDVALDWDETNYLEAEPGEYITIARKAKDTDDWYVGCTAGENGHTSKLVFDFLTPGKQYIATVYADAKDADWKENPQAYTIKKGILTNKSKLNLHAANGGGYAISIKEVKDKSEAKGLKRL,105.0,2.0211892990699383,s^(-1),wildtype,SABIO, +train_WT_idx003283,train,kcat,esmc,5,WT,3283,1.13.11.18,Homo sapiens,fe2+,NC(CO)(CO)CO,MKKRKILSLIAFLCISFIANAQQKLTSPDNNLVMTFQVDSKGAPTYELTYKNKVVIKPSTLGLELKKEDNTRTDFDWVDRRDLTKLDSKTNLYDGFEVKDTQTATFDETWQPVWGEEKEIRNHYNELAVTLYQPMNDRSIVIRFRLFNDGLGFRYEFPQQKSLNYFVIKEEHSQFGMNGDHIAFWIPGDYDTQEYDYTISRLSEIRGLMKEAITPNSSQTPFSQTGVQTALMMKTDDGLYINLHEAALVDYSCMHLNLDDKNMVFESWLTPDAKGDKGYMQTPCNTPWRTIIVSDDARNILASRITLNLNEPCKIADAASWVKPVKYIGVWWDMITGKGSWAYTDELTSVKLGETDYSKTKPNGKHSANTANVKRYIDFAAAHGFDAVLVEGWNEGWEDWFGNSKDYVFDFVTPYPDFDVKEIHRYAARKGIKMMMHHETSASVRNYERHMDKAYQFMADNGYNSVKSGYVGNIIPRGEHHYGQWMNNHYLYAVKKAADYKIMVNAHEATRPTGICRTYPNLIGNESARGTEYESFGGNKVYHTTILPFTRLVGGPMDYTPGIFETHCNKMNPANNSQVRSTIARQLALYVTMYSPLQMAADIPENYERFMDAFQFIKDVALDWDETNYLEAEPGEYITIARKAKDTDDWYVGCTAGENGHTSKLVFDFLTPGKQYIATVYADAKDADWKENPQAYTIKKGILTNKSKLNLHAANGGGYAISIKEVKDKSEAKGLKRL,161.0,2.2068258760318495,s^(-1),wildtype,SABIO, +train_WT_idx003284,train,kcat,esmc,5,WT,3284,1.13.11.2,Pseudomonas stutzeri,catechol,O=[N+]([O-])c1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1,MLRPVETPTREIKKLDGLWAFSLDRENCGIDQRWWESALQESRAIAVPGSFNDQFADADIRNYAGNVWYQREVFIPKGWAGQRIVLRFDAVTHYGKVWVNNQEVMEHQGGYTPFEADVTPYVIAGKSVRITVCVNNELNWQTIPPGMVITDENGKKKQSYFHDFFNYAGIHRSVMLYTTPNTWVDDITVVTHVAQDCNHASVDWQVVANGDVSVELRDADQQVVATGQGTSGTLQVVNPHLWQPGEGYLYELCVTAKSQTECDIYPLRVGIRSVAVKGEQFLINHKPFYFTGFGRHEDADLRGKGFDNVLMVHDHALMDWIGANSYRTSHYPYAEEMLDWADEHGIVVIDETAAVGFNLSLGIGFEAGNKPKELYSEEAVNGETQQAHLQAIKELIARDKNHPSVVMWSIANEPDTRPQGAREYFAPLAEATRKLDPTRPITCVNVMFCDAHTDTISDLFDVLCLNRYYGWYVQSGDLETAEKVLEKELLAWQEKLHQPIIITEYGVDTLAGLHSMYTDMWSEEYQCAWLDMYHRVFDRVSAVVGEQVWNFADFATSQGILRVGGNKKGIFTRDRKPKSAAFLLQKRWTGMNFGEKPQQGGKQ,0.001,-3.0,s^(-1),wildtype,SABIO, +train_WT_idx003286,train,kcat,esmc,5,WT,3286,1.13.11.20,Rattus norvegicus,l-cysteine,O=[N+]([O-])c1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1,MKVVNVPSNGREKFKKNWKFCVGTGRLGLALQKEYLDHLKLVQEKIGFRYIRGHGLLSDDVGIYREVEIDGEMKPFYNFTYIDRIVDSYLALNIRPFIEFGFMPKALASGDQTVFYWKGNVTPPKDYNKWRDLIVAVVSHFIERYGIEEVRTWLFEVWNEPNLVNFWKDANKQEYFKLYEVTARAVKSVDPHLQVGGPAICGGSDEWITDFLHFCAERRVPVDFVSRHAYTSKAPHKKTFEYYYQELELEPPEDMLEQFKTVRALIRQSPFPHLPLHITEYNTSYSPINPVHDTALNAAYIARILSEGGDYVDSFSYWTFSDVFEEMDVPKALFHGGFGLVALHSIPKPTFHAFTFFNALGDELLYRDGEMIVTRRKDGSIAAVLWNLVMEKGEGLTKEVQLVIPVSFSAVFIKRQIVNEQYGNAWRVWKQMGRPRFPSRQAVETLPSAQPHVMTEQRRATDGVIHLSIVLSKNEVTLIEIEQVRDETSTYVGLDDGEITSYSS,57.0,1.7558748556724915,s^(-1),wildtype,SABIO, +train_WT_idx003287,train,kcat,esmc,5,WT,3287,1.13.11.20,Rattus norvegicus,l-cysteine,O=[N+]([O-])c1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1,MATNLFFNAHHSPVGAFASFTLGFPGKSGGLDLELARPPRQNVFIGVESPHEPGLYHILPFAETAGEDESKRYDIENPDPNPQKPNILIPFAKERIEREFRVATDTWKAGDLTLTIYSPVKAVPDPETASEEELKLALVPAVIVEMTIDNTNGTRTRRAFFGFEGTDPYTSMRRIDDTCPQLRGVGQGRILGIASKDEGVRSALHFSMEDILTATLEENWTFGLGKVGALIADVPAGEKKTYQFAVCFYRGGCVTAGMDASYFYTRFFHNIEEVGLYALEQAEVLKEQAFRSNELIEKEWLSDDQKFMMAHAIRSYYGNTQLLEHEGKPIWVVNEGEYRMMNTFDLTVDQLFFELKMNPWTVKNVLDFYVERYSYEDRVRFPGDETEYPGGISFTHDMGVANTFSRPHYSSYELYGISGCFSHMTHEQLVNWVLCAAVYIEQTKDWAWRDRRLTILEQCLESMVRRDHPDPEKRNGVMGLDSTRTMGGAEITTYDSLDVSLGQARNNLYLAGKCWAAYVALEKLFRDVGKEELAALAREQAEKCAATIVSHVTEDGYIPAVMGEGNDSKIIPAIEGLVFPYFTNCHEALREDGRFGDYIRALRQHLQYVLREGICLFPDGGWKISSTSNNSWLSKIYLCQFIARRILGWEWDEQGKRADAAHVAWLTHPTLSIWSWSDQIIAGEISGSKYYPRGVTSILWLEEGE,16.3,1.212187604403958,s^(-1),wildtype,SABIO, +train_WT_idx003288,train,kcat,esmc,5,WT,3288,1.13.11.20,Bacillus cereus,l-cysteine,O=[N+]([O-])c1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1[N+](=O)[O-],MATNLFFNAHHSPVGAFASFTLGFPGKSGGLDLELARPPRQNVFIGVESPHEPGLYHILPFAETAGEDESKRYDIENPDPNPQKPNILIPFAKERIEREFRVATDTWKAGDLTLTIYSPVKAVPDPETASEEELKLALVPAVIVEMTIDNTNGTRTRRAFFGFEGTDPYTSMRRIDDTCPQLRGVGQGRILGIASKDEGVRSALHFSMEDILTATLEENWTFGLGKVGALIADVPAGEKKTYQFAVCFYRGGCVTAGMDASYFYTRFFHNIEEVGLYALEQAEVLKEQAFRSNELIEKEWLSDDQKFMMAHAIRSYYGNTQLLEHEGKPIWVVNEGEYRMMNTFDLTVDQLFFELKMNPWTVKNVLDFYVERYSYEDRVRFPGDETEYPGGISFTHDMGVANTFSRPHYSSYELYGISGCFSHMTHEQLVNWVLCAAVYIEQTKDWAWRDRRLTILEQCLESMVRRDHPDPEKRNGVMGLDSTRTMGGAEITTYDSLDVSLGQARNNLYLAGKCWAAYVALEKLFRDVGKEELAALAREQAEKCAATIVSHVTEDGYIPAVMGEGNDSKIIPAIEGLVFPYFTNCHEALREDGRFGDYIRALRQHLQYVLREGICLFPDGGWKISSTSNNSWLSKIYLCQFIARRILGWEWDEQGKRADAAHVAWLTHPTLSIWSWSDQIIAGEISGSKYYPRGVTSILWLEEGE,50.0,1.6989700043360187,s^(-1),wildtype,SABIO, +train_WT_idx003289,train,kcat,esmc,5,WT,3289,1.13.11.20,Bacillus subtilis,l-cysteine,O=[N+]([O-])c1ccccc1O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O,MATNLFFNAHHSPVGAFASFTLGFPGKSGGLDLELARPPRQNVFIGVESPHEPGLYHILPFAETAGEDESKRYDIENPDPNPQKPNILIPFAKERIEREFRVATDTWKAGDLTLTIYSPVKAVPDPETASEEELKLALVPAVIVEMTIDNTNGTRTRRAFFGFEGTDPYTSMRRIDDTCPQLRGVGQGRILGIASKDEGVRSALHFSMEDILTATLEENWTFGLGKVGALIADVPAGEKKTYQFAVCFYRGGCVTAGMDASYFYTRFFHNIEEVGLYALEQAEVLKEQAFRSNELIEKEWLSDDQKFMMAHAIRSYYGNTQLLEHEGKPIWVVNEGEYRMMNTFDLTVDQLFFELKMNPWTVKNVLDFYVERYSYEDRVRFPGDETEYPGGISFTHDMGVANTFSRPHYSSYELYGISGCFSHMTHEQLVNWVLCAAVYIEQTKDWAWRDRRLTILEQCLESMVRRDHPDPEKRNGVMGLDSTRTMGGAEITTYDSLDVSLGQARNNLYLAGKCWAAYVALEKLFRDVGKEELAALAREQAEKCAATIVSHVTEDGYIPAVMGEGNDSKIIPAIEGLVFPYFTNCHEALREDGRFGDYIRALRQHLQYVLREGICLFPDGGWKISSTSNNSWLSKIYLCQFIARRILGWEWDEQGKRADAAHVAWLTHPTLSIWSWSDQIIAGEISGSKYYPRGVTSILWLEEGE,73.0,1.863322860120456,s^(-1),wildtype,SABIO, +train_WT_idx003290,train,kcat,esmc,5,WT,3290,1.13.11.20,Streptomyces coelicolor,l-cysteine,Cc1cc(=O)oc2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)ccc12,MATNLFFNAHHSPVGAFASFTLGFPGKSGGLDLELARPPRQNVFIGVESPHEPGLYHILPFAETAGEDESKRYDIENPDPNPQKPNILIPFAKERIEREFRVATDTWKAGDLTLTIYSPVKAVPDPETASEEELKLALVPAVIVEMTIDNTNGTRTRRAFFGFEGTDPYTSMRRIDDTCPQLRGVGQGRILGIASKDEGVRSALHFSMEDILTATLEENWTFGLGKVGALIADVPAGEKKTYQFAVCFYRGGCVTAGMDASYFYTRFFHNIEEVGLYALEQAEVLKEQAFRSNELIEKEWLSDDQKFMMAHAIRSYYGNTQLLEHEGKPIWVVNEGEYRMMNTFDLTVDQLFFELKMNPWTVKNVLDFYVERYSYEDRVRFPGDETEYPGGISFTHDMGVANTFSRPHYSSYELYGISGCFSHMTHEQLVNWVLCAAVYIEQTKDWAWRDRRLTILEQCLESMVRRDHPDPEKRNGVMGLDSTRTMGGAEITTYDSLDVSLGQARNNLYLAGKCWAAYVALEKLFRDVGKEELAALAREQAEKCAATIVSHVTEDGYIPAVMGEGNDSKIIPAIEGLVFPYFTNCHEALREDGRFGDYIRALRQHLQYVLREGICLFPDGGWKISSTSNNSWLSKIYLCQFIARRILGWEWDEQGKRADAAHVAWLTHPTLSIWSWSDQIIAGEISGSKYYPRGVTSILWLEEGE,80.0,1.9030899869919435,s^(-1),wildtype,SABIO, +train_WT_idx003291,train,kcat,esmc,5,WT,3291,1.13.11.20,Arabidopsis thaliana,l-cysteine,O=[N+]([O-])c1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1[N+](=O)[O-],MIKVRVPDFSDKKFSDRWRYCVGTGRLGLALQKEYIETLKYVKENIDFKYIRGHGLLCDDVGIYREDVVGDEVKPFYNFTYIDRIFDSFLEIGIRPFVEIGFMPKKLASGTQTVFYWEGNVTPPKDYEKWSDLVKAVLHHFISRYGIEEVLKWPFEIWNEPNLKEFWKDADEKEYFKLYKVTAKAIKEVNENLKVGGPAICGGADYWIEDFLNFCYEENVPVDFVSRHATTSKQGEYTPHLIYQEIMPSEYMLNEFKTVREIIKNSHFPNLPFHITEYNTSYSPQNPVHDTPFNAAYIARILSEGGDYVDSFSYWTFSDVFEERDVPRSQFHGGFGLVALNMIPKPTFYTFKFFNAMGEEMLYRDEHMLVTRRDDGSVALIAWNEVMDKTENPDEDYEVEIPVRFRDVFIKRQLIDEEHGNPWGTWIHMGRPRYPSKEQVNTLREVAKPEIMTSQPVANDGYLNLKFKLGKNAVVLYELTERIDESSTYIGLDDSKINGY,8.9,0.9493900066449128,s^(-1),wildtype,SABIO, +train_WT_idx003292,train,kcat,esmc,5,WT,3292,1.13.11.20,Arabidopsis thaliana,l-cysteine,Cc1cc(=O)oc2cc(O[C@@H]3OC[C@@H](O)[C@H](O)[C@H]3O)ccc12,MAHSMSRPVAATAAALLALALPQALAQANTSYVDYNIEANPDLYPLCIETIPLSFPDCQNGPLRSHLICDETATPYDRAASLISLFTLDELIANTGNTGLGVSRLGLPAYQVWSEALHGLDRANFSDSGAYNWATSFPQPILTTAALNRTLIHQIASIISTQGRAFNNAGRYGLDVYAPNINTFRHPVWGRGQETPGEDVSLAAVYAYEYITGIQGPDPESNLKLAATAKHYAGYDIENWHNHSRLGNDMNITQQDLSEYYTPQFHVAARDAKVQSVMCAYNAVNGVPACADSYFLQTLLRDTFGFVDHGYVSSDCDAAYNIYNPHGYASSQAAAAAEAILAGTDIDCGTTYQWHLNESITAGDLSRDDIEQGVIRLYTTLVQAGYFDSNTTKANNPYRDLSWSDVLETDAWNISYQAATQGIVLLKNSNNVLPLTEKAYPPSNTTVALIGPWANATTQLLGNYYGNAPYMISPRAAFEEAGYKVNFAEGTGISSTSTSGFAAALSAAQSADVIIYAGGIDNTLEAEALDRESIAWPGNQLDLIQKLASAAGKKPLIVLQMGGGQVDSSSLKNNTKVSALLWGGYPGQSGGFALRDIITGKKNPAGRLVTTQYPASYAEEFPATDMNLRPEGDNPGQTYKWYTGEAVYEFGHGLFYTTFAESSSNTTTKEVKLNIQDILSRTHEELASITQLPVLNFTANIRNTGKLESDYTAMVFANTSDAGPAPYPKKWLVGWDRLGEVKVGETRELRVPVEVGSFARVNEDGDWVLFPGTFELALNLERKVRVKVVLEGEEEVVLKWPGKE,17.7,1.2479732663618066,s^(-1),wildtype,SABIO, +train_WT_idx003293,train,kcat,esmc,5,WT,3293,1.13.11.20,Arabidopsis thaliana,fe2+,O=[N+]([O-])c1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1,MAHSMSRPVAATAAALLALALPQALAQANTSYVDYNIEANPDLYPLCIETIPLSFPDCQNGPLRSHLICDETATPYDRAASLISLFTLDELIANTGNTGLGVSRLGLPAYQVWSEALHGLDRANFSDSGAYNWATSFPQPILTTAALNRTLIHQIASIISTQGRAFNNAGRYGLDVYAPNINTFRHPVWGRGQETPGEDVSLAAVYAYEYITGIQGPDPESNLKLAATAKHYAGYDIENWHNHSRLGNDMNITQQDLSEYYTPQFHVAARDAKVQSVMCAYNAVNGVPACADSYFLQTLLRDTFGFVDHGYVSSDCDAAYNIYNPHGYASSQAAAAAEAILAGTDIDCGTTYQWHLNESITAGDLSRDDIEQGVIRLYTTLVQAGYFDSNTTKANNPYRDLSWSDVLETDAWNISYQAATQGIVLLKNSNNVLPLTEKAYPPSNTTVALIGPWANATTQLLGNYYGNAPYMISPRAAFEEAGYKVNFAEGTGISSTSTSGFAAALSAAQSADVIIYAGGIDNTLEAEALDRESIAWPGNQLDLIQKLASAAGKKPLIVLQMGGGQVDSSSLKNNTKVSALLWGGYPGQSGGFALRDIITGKKNPAGRLVTTQYPASYAEEFPATDMNLRPEGDNPGQTYKWYTGEAVYEFGHGLFYTTFAESSSNTTTKEVKLNIQDILSRTHEELASITQLPVLNFTANIRNTGKLESDYTAMVFANTSDAGPAPYPKKWLVGWDRLGEVKVGETRELRVPVEVGSFARVNEDGDWVLFPGTFELALNLERKVRVKVVLEGEEEVVLKWPGKE,70.0,1.845098040014257,s^(-1),wildtype,SABIO, +train_WT_idx003294,train,kcat,esmc,5,WT,3294,1.13.11.20,Arabidopsis thaliana,l-ascorbate,O=[N+]([O-])c1ccc(O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)cc1,MGSSSPLTRRNRAPPSSVSSVYLIFLCFFLYFLNFSNAQSSPVFACDVAANPSLAAYGFCNTVLKIEYRVADLVARLTLQEKIGFLVSKANGVTRLGIPTYEWWSEALHGVSYIGPGTHFSSQVPGATSFPQVILTAASFNVSLFQAIGKVVSTEARAMYNVGLAGLTYWSPNVNIFRDPRWGRGQETPGEDPLLASKYASGYVKGLQETDGGDSNRLKVAACCKHYTAYDVDNWKGVERYSFNAVVTQQDMDDTYQPPFKSCVVDGNVASVMCSYNQVNGKPTCADPDLLSGVIRGEWKLNGYIVSDCDSVDVLYKNQHYTKTPAEAAAISILAGLDLNCGSFLGQHTEEAVKSGLVNEAAIDKAISNNFLTLMRLGFFDGNPKNQIYGGLGPTDVCTSANQELAADAARQGIVLLKNTGCLPLSPKSIKTLAVIGPNANVTKTMIGNYEGTPCKYTTPLQGLAGTVSTTYLPGCSNVACAVADVAGATKLAATADVSVLVIGADQSIEAESRDRVDLHLPGQQQELVIQVAKAAKGPVLLVIMSGGGFDITFAKNDPKIAGILWVGYPGEAGGIAIADIIFGRYNPSGKLPMTWYPQSYVEKVPMTIMNMRPDKASGYPGRTYRFYTGETVYAFGDGLSYTKFSHTLVKAPSLVSLGLEENHVCRSSECQSLDAIGPHCENAVSGGGSAFEVHIKVRNGGDREGIHTVFLFTTPPAIHGSPRKHLVGFEKIRLGKREEAVVRFKVEICKDLSVVDEIGKRKIGLGKHLLHVGDLKHSLSIRI,1.65,0.21748394421390627,s^(-1),wildtype,SABIO, +train_WT_idx003298,train,kcat,esmc,5,WT,3298,1.13.11.24,Bacillus 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subtilis,quercetin,OC[C@H]1O[C@@H](O[C@@H]2[C@@H](O)[C@H](O[C@@H]3[C@@H](O)[C@@H](O)O[C@H](CO)[C@H]3O)O[C@H](CO)[C@H]2O)[C@H](O)[C@@H](O)[C@@H]1O,MARKGVDVAVALVLVALAAFPAVHSIGVCNGVLGNNLPAPSDVVTLYRSKRIDAMRIYEPESKVLTALSGTGIAVLMDVGPALPSLASSPSAAAAWVKANVSSFPGVSFRYIAVRNEVMDSAGQSTILPAMRNVQRALAAAGSPIKVSTSVRFDVFNNTSPPSNGVLADKSGFLRPILNFLARPARPLLANVYPYFAYKGNPRDIQLTFATFVPGSTTVNDNGLTYTNLFDAMVDSIYAALEKAGTPGVKVVISESGWPSDQGFGATAQNARAYNQGLINHVGNGSPKKAGALESYIFAMFNENLKDGDELEKNFGLFKPNMSPAYAITF,36.0,1.5563025007672873,s^(-1),wildtype,SABIO, +train_WT_idx003304,train,kcat,esmc,5,WT,3304,1.13.11.24,Bacillus subtilis,quercetin,C[C@@H]1O[C@@H](Oc2ccc([N+](=O)[O-])cc2)[C@H](O)[C@H](O)[C@H]1O,MALSISQVAFEHHRTALGIGETQPRVSWRFDGNVSDWEQRAYEIEVKRAGHDADVFRSESSDSVLVPWPSSPLQSGEEATVRVRSFGSDGQHDTPWSDAVTVEPGLLTPDDWHDAVVIASDRPTEVDATHRPIQFRKEFSVDDSYVSARLYITALGLYEARINDQRVGDHVMAPGWQSYQYRHEYNTYDVTDLLKQGPNAIGVTVGEGWYSGRIGYDGGKRNIYGDTLGLLSLLVVTKSDGSKLYIPSDSSWKSSTGPIISSEIYDGEEYDSRLEQKGWSQVGFNSTGWLGTHELSFPKERLASPDGPPVRRVAEHKLANVFSSASGKTVLDFGQNLVGWLRIRVKGPKGQTIRFVHTEVMENGEVATRPLRQAKATDHFTLSGEGVQEWEPSFTYHGFRYVQVDGWPADTPLDENSVTAIVVHSDMERTGYFECSNPLISKLHENILWSMRGNFFSIPTDCPQRDERLGWTGDIHAFSRTANFIYDTAGFLRAWLKDARSEQLNHSYSLPYVIPNIHGNGETPTSIWGDAIVGVPWQLYESFGDKVMLEEQYGGAKDWVDKGIVRNDVGLWDRSTFQWADWLDPKAPADDPGDATTNKYLVSDAYLLHSTDMLANISTSLSKGEEASNYTEWHAKLTKEFQKAWITSNGTMANETQTGLALPLYFDLFPSAEQAQSAAKRLVNIIKQNDYKVGTGFAGTHLLGHTLSKYGESDAFYSMLRQTEVPSWLYQVVMNGTTTWERWDSMLPNGSINPGQMTSFNHYAVGSVGSWLHEVIGGLSPAEPGWRRINIEVVPGGDLQQASTKFLTPYGMASTKWWLDGQDQSCGGFDFHLVAEVPPNTRATVVLPGKGGEKVDVGSGVHEYHVRCVKL,412.0,2.6148972160331345,s^(-1),wildtype,SABIO, 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subtilis,quercetin,Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc12,MGTQDPGNMGTGVPASEQISCAKEDPQVYCPEETGGTKDVQVTDCKSPEDSRPPKETDCCNPEDSGQLMVSYEGKAMGYQVPPFGWRICLAHEFTEKRKPFQANNVSLSNMIKHIGMGLRYLQWWYRKTHVEKKTPFIDMINSVPLRQIYGCPLGGIGGGTITRGWRGQFCRWQLNPGMYQHRTVIADQFTVCLRREGQTVYQQVLSLERPSVLRSWNWGLCGYFAFYHALYPRAWTVYQLPGQNVTLTCRQITPILPHDYQDSSLPVGVFVWDVENEGDEALDVSIMFSMRNGLGGGDDAPGGLWNEPFCLERSGETVRGLLLHHPTLPNPYTMAVAARVTAATTVTHITAFDPDSTGQQVWQDLLQDGQLDSPTGQSTPTQKGVGIAGAVCVSSKLRPRGQCRLEFSLAWDMPRIMFGAKGQVHYRRYTRFFGQDGDAAPALSHYALCRYAEWEERISAWQSPVLDDRSLPAWYKSALFNELYFLADGGTVWLEVLEDSLPEELGRNMCHLRPTLRDYGRFGYLEGQEYRMYNTYDVHFYASFALIMLWPKLELSLQYDMALATLREDLTRRRYLMSGVMAPVKRRNVIPHDIGDPDDEPWLRVNAYLIHDTADWKDLNLKFVLQVYRDYYLTGDQNFLKDMWPVCLAVMESEMKFDKDHDGLIENGGYADQTYDGWVTTGPSAYCGGLWLAAVAVMVQMAALCGAQDIQDKFSSILSRGQEAYERLLWNGRYYNYDSSSRPQSRSVMSDQCAGQWFLKACGLGEGDTEVFPTQHVVRALQTIFELNVQAFAGGAMGAVNGMQPHGVPDKSSVQSDEVWVGVVYGLAATMIQEGLTWEGFQTAEGCYRTVWERLGLAFQTPEAYCQQRVFRSLAYMRPLSIWAMQLALQQQQHKKASWPKVKQGTGLRTGPMFGPKEAMANLSPE,78.33333,1.8939465890714573,s^(-1),wildtype,SABIO, 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subtilis,quercetin,O=[N+]([O-])c1ccc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c([N+](=O)[O-])c1,MAQLTLEEKAGLCSGESFWRTKAIDRLGIPSIMMTDGPHGLRKQAGEADHLGLNESIPATCFPTAAGLASSWDRELVRKVGEALGKESQAENVSILLGPGANIKRSPLCGRNFEYFSEDPYLTGELAAAHIAGVQSQGVGTSLKHFAVNNQEHRRMTTDAVVDERTLREIYLTGFEIAVKKSQPWTVMSAYNRMNGTYCSENETLLTRILKEEWGHEGIVVSDWGAVNEAAASVAAGMELEMPSSHGIGQRKIVAAVESGELSVEALDRAVTRLLTVIFKAVDSRKTDATYDKEAHHLLAREIARESMVLLKNEGNLLPLAKTGKLAIIGAMAEQVRYQGGGSSHIKPTKLDSIRDEIEKSARSAEIRYSKGYLLESDESDESLLNEAKQAAADSDVAVLFVGLPDRYESEGYDRTHLNLPANHIELIERIASVQPNVVVILSNGSPVVMPWLGHAKAVLEAYLGGQAAGGAIADLLFGDANPSGKLAETFPHSLKHNPSHPFYPGEGDRTEYREGIFVGYRYFDAKDIEPLFPFGHGLSYTAFSYSGLKLDKSEMTDRDIVQVRVNVKNTGGRFGKETVQLYVHSRNSSVIRPEKELKGFAKVSLNPEEEQTVTFALDKRSFAYYNAELKEWHAETGEYEILIGSSSRDIALRTALTVQSTTEIVPTFHRNTTLGELMENPATLPILAHLQSMAPQQQAQSDSVSPDMMMAMMRYMPLRALLPFTGGAMTEETLGMLLEQFNQAVRGEKNQPHASEGSSAAFNEYSTLGDLLAHEAAVAVLEKHLPGISTNPMISMGKGLTLKQLAGIPQANIPEELISTIVTDLSVVRG,470.0,2.6720978579357175,s^(-1),wildtype,SABIO, 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subtilis,quercetin,O=[N+]([O-])c1ccc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)cc1,MFSRRNLLALGLAATVSAGPCDIYEAGDTPCVAAHSTTRALYSSFSGALYQLQRGSDDTTTTISPLTAGGIADASAQDTFCANTTCLITIIYDQSGNGNHLTQAPPGGFDGPDTDGYDNLASAIGAPVTLNGQKAYGVFMSPGTGYRNNEATGTATGDEAEGMYAVLDGTHYNDACCFDYGNAETSSTDTGAGHMEAIYLGNSTTWGYGAGDGPWIMVDMENNLFSGADEGYNSGDPSISYRFVTAAVKGGADKWAIRGANAASGSLSTYYSGARPDYSGYNPMSKEGAIILGIGGDNSNGAQGTFYEGVMTSGYPSDDTENSVQENIVAAKYVVGSLVSGPSFTSGEVVSLRVTTPGYTTRYIAHTDTTVNTQVVDDDSSTTLKEEASWTVVTGLANSQCFSFESVDTPGSYIRHYNFELLLNANDGTKQFHEDATFCPQAALNGEGTSLRSWSYPTRYFRHYENVLYAASNGGVQTFDSKTSFNNDVSFEIETAFAS,990.0,2.99563519459755,s^(-1),wildtype,SABIO, +train_WT_idx003309,train,kcat,esmc,5,WT,3309,1.13.11.27,Streptomyces avermitilis,o2,O=[N+]([O-])c1ccc(O[C@@H]2O[C@@H](CO)[C@H](O)[C@H]2O)cc1,MVAFSALSGVSALSLLLCLVQHAHGVSLKVSTQGGNSSSPILYGFMFEDINHSGDGGIYGQLLQNPGLQGTTPNLTAWAAVGDATIAIDGDSPLTSAIPSTIKLDVADDATGAVGLTNEGYWGIPVDGSEFQSSFWIKGDYSGDITVRLVGNYTGTEYGSATITHTSTADNFTQASVKFPTTKAPDGNVLYELTVDGSVAAGSSLNFGYLTLFGETYKSRENGLKPQLANVLADMKGSFLRFPGGNNLEGNSAENRWKWNETIGDLWDRPGREGTWTYYNTDGLGLHEYFYWCEDLGLVPVLGVWDGFALESGGNTPITGDALTPYIDDVLNELEYILGDTSTTYGAWRAANGQEEPWNLTMVEIGNEDMLGGGCESYAERFTAFYDAIHAAYPDLILIASTSEADCLPESMPEGSWVDYHDYSTPDGLVGQFNYFDNLDRSVPYFIGEYSRWEIDWPNMKGSVSEAVFMIGFERNSDVVKMAAYAPLLQLVNSTQWTPDLIGYTQSPDDIFLSTSYYVQEMFSRNRGDTIKEVTSDSDFGPLYWVASSAGDSYYVKLANYGSETQDLTVSIPGTSTGKLTVLADNDPDAYNSDTQTLVTPSESTVQASNGTFTFSLPAWAVAVLAAN,990.0,2.99563519459755,s^(-1),wildtype,SABIO, +train_WT_idx003310,train,kcat,esmc,5,WT,3310,1.13.11.31,Homo 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sapiens,l-tryptophan,[Mn+2],MFLLPLPAAARVAVRHLSVKRLWAPGPAAADMTKGLVLGIYSKEKEEDEPQFTSAGENFNKLVSGKLREILNISGPPLKAGKTRTFYGLHEDFPSVVVVGLGKKTAGIDEQENWHEGKENIRAAVAAGCRQIQDLEIPSVEVDPCGDAQAAAEGAVLGLYEYDDLKQKRKVVVSAKLHGSEDQEAWQRGVLFASGQNLARRLMETPANEMTPTKFAEIVEENLKSASIKTDVFIRPKSWIEEQEMGSFLSVAKGSEEPPVFLEIHYKGSPNASEPPLVFVGKGITFDSGGISIKAAANMDLMRADMGGAATICSAIVSAAKLDLPINIVGLAPLCENMPSGKANKPGDVVRARNGKTIQVDNTDAEGRLILADALCYAHTFNPKVIINAATLTGAMDIALGSGATGVFTNSSWLWNKLFEASIETGDRVWRMPLFEHYTRQVIDCQLADVNNIGKYRSAGACTAAAFLKEFVTHPKWAHLDIAGVMTNKDEVPYLRKGMAGRPTRTLIEFLFRFSQDSA,988.3333,2.99490342833325,s^(-1),wildtype,SABIO, +train_WT_idx003354,train,kcat,esmc,5,WT,3354,1.13.11.52,Homo sapiens,l-tryptophan,CC(C)C[C@H](N)C(O)=NCC(=O)O,MFLLPLPAAARVAVRHLSVKRLWAPGPAAADMTKGLVLGIYSKEKEEDEPQFTSAGENFNKLVSGKLREILNISGPPLKAGKTRTFYGLHEDFPSVVVVGLGKKTAGIDEQENWHEGKENIRAAVAAGCRQIQDLEIPSVEVDPCGDAQAAAEGAVLGLYEYDDLKQKRKVVVSAKLHGSEDQEAWQRGVLFASGQNLARRLMETPANEMTPTKFAEIVEENLKSASIKTDVFIRPKSWIEEQEMGSFLSVAKGSEEPPVFLEIHYKGSPNASEPPLVFVGKGITFDSGGISIKAAANMDLMRADMGGAATICSAIVSAAKLDLPINIVGLAPLCENMPSGKANKPGDVVRARNGKTIQVDNTDAEGRLILADALCYAHTFNPKVIINAATLTGAMDIALGSGATGVFTNSSWLWNKLFEASIETGDRVWRMPLFEHYTRQVIDCQLADVNNIGKYRSAGACTAAAFLKEFVTHPKWAHLDIAGVMTNKDEVPYLRKGMAGRPTRTLIEFLFRFSQDSA,537.5,2.730378468587643,s^(-1),wildtype,SABIO, +train_WT_idx003356,train,kcat,esmc,5,WT,3356,1.13.11.52,Homo sapiens,l-tryptophan,N[C@@H](CO)C(O)=NCC(=O)O,MFLLPLPAAARVAVRHLSVKRLWAPGPAAADMTKGLVLGIYSKEKEEDEPQFTSAGENFNKLVSGKLREILNISGPPLKAGKTRTFYGLHEDFPSVVVVGLGKKTAGIDEQENWHEGKENIRAAVAAGCRQIQDLEIPSVEVDPCGDAQAAAEGAVLGLYEYDDLKQKRKVVVSAKLHGSEDQEAWQRGVLFASGQNLARRLMETPANEMTPTKFAEIVEENLKSASIKTDVFIRPKSWIEEQEMGSFLSVAKGSEEPPVFLEIHYKGSPNASEPPLVFVGKGITFDSGGISIKAAANMDLMRADMGGAATICSAIVSAAKLDLPINIVGLAPLCENMPSGKANKPGDVVRARNGKTIQVDNTDAEGRLILADALCYAHTFNPKVIINAATLTGAMDIALGSGATGVFTNSSWLWNKLFEASIETGDRVWRMPLFEHYTRQVIDCQLADVNNIGKYRSAGACTAAAFLKEFVTHPKWAHLDIAGVMTNKDEVPYLRKGMAGRPTRTLIEFLFRFSQDSA,41.83333500000001,1.6215224883999633,s^(-1),wildtype,SABIO, +train_WT_idx003357,train,kcat,esmc,5,WT,3357,1.13.11.52,Homo sapiens,l-tryptophan,N[C@@H](CS)C(O)=NCC(=O)O,MAHTLGLTQPNSTEPHKISFTAKEIDVIEWKGDILVVGVTEKDLAKDGNSKFENPILSKVDAHLSGLLAQVSSEEDFTGKPGQSTVLRLPGLGSKRIALIGLGQSVSSPVAFHSLGEAVATVSKASQSTSAAIVLASSVSDESKLSSVSALASGIVLGLFEDGRYKSESKKPSLKAVDIIGFGTGAEVEKKLKYAEDVSYGVIFGRELINSPANVLTPAVLAEEAAKVASTYSDVFTANILNEEQCKELKMGSYLAVAAASANPPHFIHLVYKPPNGSVKTKLALVGKGLTFDSGGYNIKTGPGCSIELMKFDMGGSAAVLGAAKAIGEIKPPGVEVHFIVAACENMISGTGMRPGDVITASNGKTIEVNNTDAEGRLTLADALVYACNQGVDKIVDLATLTGACVIALGTSMAGIYTPSDELAKEVIAASERSGEKLWRMPLEESYWEMMKSGVADMVNTGGRAGGSITAALFLKQFVSEKVQWMHIDMAGPVWNEKKKSGTGFGVATLVEWVQKNSSS,107.2667,2.030464920001215,s^(-1),wildtype,SABIO, +train_WT_idx003360,train,kcat,esmc,5,WT,3360,1.13.11.52,Homo sapiens,l-tryptophan,[Mn+2],MATLRVSSLFASSSSSLHSNPSVFTKYQSSPKWAFSFPVTPLCSKRSKRIVHCIAGDTLGLTRPNESDAPKISIGAKDTAVVQWQGDLLAIGATENDMARDENSKFKNPLLQQLDSELNGLLSAASSEEDFSGKSGQSVNLRFPGGRITLVGLGSSASSPTSYHSLGQAAAAAAKSSQARNIAVALASTDGLSAESKINSASAIATGVVLGSFEDNRFRSESKKSTLESLDILGLGTGPEIERKIKYAEHVCAGVILGRELVNAPANIVTPAVLAEEAKKIASTYSDVISVNILDAEQCKELKMGAYLAVAAAATENPPYFIHLCFKTPTKERKTKLALVGKGLTFDSGGYNLKVGAGSRIELMKNDMGGAAAVLGAAKALGEIRPSRVEVHFIVAACENMISAEGMRPGDIVTASNGKTIEVNNTDAEGRLTLADALIYACNQGVEKIIDLATLTGAIMVALGPSVAGAFTPNDDLAREVVEAAEASGEKLWRMPMEESYWESMKSGSGDMINTGPGNGGAITGALFLKQFVDEKVQWLHLDVAGPVWSDEKKNATGYGVSTLVEWVLRN,323.0,2.509202522331103,s^(-1),wildtype,SABIO, +train_WT_idx003361,train,kcat,esmc,5,WT,3361,1.13.11.52,Homo sapiens,l-tryptophan,CC(C)C[C@H](N=C(O)[C@@H](N)CC(C)C)C(=O)O,MATLRVSSLFASSSSSLHSNPSVFTKYQSSPKWAFSFPVTPLCSKRSKRIVHCIAGDTLGLTRPNESDAPKISIGAKDTAVVQWQGDLLAIGATENDMARDENSKFKNPLLQQLDSELNGLLSAASSEEDFSGKSGQSVNLRFPGGRITLVGLGSSASSPTSYHSLGQAAAAAAKSSQARNIAVALASTDGLSAESKINSASAIATGVVLGSFEDNRFRSESKKSTLESLDILGLGTGPEIERKIKYAEHVCAGVILGRELVNAPANIVTPAVLAEEAKKIASTYSDVISVNILDAEQCKELKMGAYLAVAAAATENPPYFIHLCFKTPTKERKTKLALVGKGLTFDSGGYNLKVGAGSRIELMKNDMGGAAAVLGAAKALGEIRPSRVEVHFIVAACENMISAEGMRPGDIVTASNGKTIEVNNTDAEGRLTLADALIYACNQGVEKIIDLATLTGAIMVALGPSVAGAFTPNDDLAREVVEAAEASGEKLWRMPMEESYWESMKSGSGDMINTGPGNGGAITGALFLKQFVDEKVQWLHLDVAGPVWSDEKKNATGYGVSTLVEWVLRN,574.7833,2.7595041414677404,s^(-1),wildtype,SABIO, +train_WT_idx003364,train,kcat,esmc,5,WT,3364,1.13.11.52,Homo sapiens,l-tryptophan,[Mn+2],MFLLPLPAAARVAVRQLSVRRFWGPGPDAANMTKGLVLGIYSKEKEDDAPQFTSAGENFDKLVSGKLREILNISGPPLKAGKTRTFYGLHEDFSSVVVVGLGKKGAGVDDQENWHEGKENIRAAVAAGCRQIQDLEIPSVEVDPCGDAQAAAEGAVLGLYEYDELKQKKKVVVSAKLHGSGDQEAWQRGVLFASGQNLARHLMETPANEMTPTRFAEVIEKNLKSASSKTDVHIRPKSWIEEQEMGSFLSVAKGSEEPPVFLEIHYKGSPDASDPPLVFVGKGITFDSGGISIKASANMDLMRADMGGAATICSTIVSAAKLDLPINLVGLAPLCENMPSGKANKPGDVVRAKNGKTIQVDNTDAEGRLILADALCYAHTFNPKVIINAATLTGAMDIALGSGATGVFTNSSWLWNKLFEASIETGDRVWRMPLFEHYTKQIVDCQLADVNNIGKYRSAGACTAAAFLKEFVTHPKWAHLDIAGVMTNKDEVPYLRKGMAGRPTRTLIEFLLRFSQDSA,0.9166667,-0.03778854509687349,s^(-1),wildtype,SABIO, +train_WT_idx003365,train,kcat,esmc,5,WT,3365,1.13.11.52,Homo sapiens,l-tryptophan,[Cu+2],MFLLPLPAAARVAVRQLSVRRFWGPGPDAANMTKGLVLGIYSKEKEDDAPQFTSAGENFDKLVSGKLREILNISGPPLKAGKTRTFYGLHEDFSSVVVVGLGKKGAGVDDQENWHEGKENIRAAVAAGCRQIQDLEIPSVEVDPCGDAQAAAEGAVLGLYEYDELKQKKKVVVSAKLHGSGDQEAWQRGVLFASGQNLARHLMETPANEMTPTRFAEVIEKNLKSASSKTDVHIRPKSWIEEQEMGSFLSVAKGSEEPPVFLEIHYKGSPDASDPPLVFVGKGITFDSGGISIKASANMDLMRADMGGAATICSTIVSAAKLDLPINLVGLAPLCENMPSGKANKPGDVVRAKNGKTIQVDNTDAEGRLILADALCYAHTFNPKVIINAATLTGAMDIALGSGATGVFTNSSWLWNKLFEASIETGDRVWRMPLFEHYTKQIVDCQLADVNNIGKYRSAGACTAAAFLKEFVTHPKWAHLDIAGVMTNKDEVPYLRKGMAGRPTRTLIEFLLRFSQDSA,0.03833333,-1.41642345213079,s^(-1),wildtype,SABIO, +train_WT_idx003366,train,kcat,esmc,5,WT,3366,1.13.11.52,Homo sapiens,l-tryptophan,[Zn+2],MKYTKTLLAMVLSATFCQAYAEDKVWISIGADANQTVMKSGAESILPNSVASSGQVWVGQVDVAQLAELSHNMHEEHNRCGGYMVHPSAQSAMAASAMPTTLASFVMPPITQQATVTAWLPQVDASQITGTISSLESFTNRFYTTTSGAQASDWIASEWQALSASLPNASVKQVSHSGYNQKSVVMTITGSEAPDEWIVIGGHLDSTIGSHTNEQSVAPGADDDASGIAAVTEVIRVLSENNFQPKRSIAFMAYAAEEVGLRGSQDLANQYKSEGKNVVSALQLDMTNYKGSAQDVVFITDYTDSNFTQYLTQLMDEYLPSLTYGFDTCGYACSDHASWHNAGYPAAMPFESKFNDYNPRIHTTQDTLANSDPTGSHAKKFTQLGLAYAIEMGSATGDTPTPGNQLEDGVPVTDLSGSRGSNVWYTFELETQKNLQITTSGGYGDLDLYVKFGSKASKQNWDCRPYLSGNNEVCTFNNASPGTYSVMLTGYSNYSGASLKASTF,71.33333,1.8532924983353933,s^(-1),wildtype,SABIO, +train_WT_idx003367,train,kcat,esmc,5,WT,3367,1.13.11.52,Homo sapiens,l-tryptophan,NCCCC[C@H](N)C(O)=NCC(O)=NCC(=O)O,MVDWELMKKIIESPGVSGYEHLGIRDLVVDILKDVADEVKIDKLGNVIAHFKGSAPKVMVAAHMDKIGLMVNHIDKDGYLRVVPIGGVLPETLIAQKIRFFTEKGERYGVVGVLPPHLRREAKDQGGKIDWDSIIVDVGASSREEAEEMGFRIGTIGEFAPNFTRLSEHRFATPYLDDRICLYAMIEAARQLGEHEADIYIVASVQEEIGLRGARVASFAIDPEVGIAMDVTFAKQPNDKGKIVPELGKGPVMDVGPNINPKLRQFADEVAKKYEIPLQVEPSPRPTGTDANVMQINREGVATAVLSIPIRYMHSQVELADARDVDNTIKLAKALLEELKPMDFTP,1460.0,3.164352855784437,s^(-1),wildtype,SABIO, +train_WT_idx003368,train,kcat,esmc,5,WT,3368,1.13.11.52,Homo sapiens,l-tryptophan,[Co+2],MPSRTALSPGVLSPTRPVPNWIARPEYVGKPAAQEGSEPWVQTPEVIEKMRVAGRIAAGALAEAGKAVAPGVTTDELDRIAHEYLVDNGAYPSTLGYKGFPKSCCTSLNEVICHGIPDSTVITDGDIVNIDVTAYIGGVHGDTNATFPAGDVADEHRLLVDRTREATMRAINTVKPGRALSVIGRVIESYANRFGYNVVRDFTGHGIGTTFHNGLVVLHYDQPAVETIMQPGMTFTIEPMINLGALDYEIWDDGWTVVTKDRKWTAQFEHTLLVTDTGVEILTCL,74.3,1.8709888137605752,s^(-1),wildtype,SABIO, +train_WT_idx003369,train,kcat,esmc,5,WT,3369,1.13.11.52,Homo sapiens,l-tryptophan,CSCCC(N)C(O)=NCC(O)=NC(CCSC)C(O)=NC(CCSC)C(=O)O,MPSRTALSPGVLSPTRPVPNWIARPEYVGKPAAQEGSEPWVQTPEVIEKMRVAGRIAAGALAEAGKAVAPGVTTDELDRIAHEYLVDNGAYPSTLGYKGFPKSCCTSLNEVICHGIPDSTVITDGDIVNIDVTAYIGGVHGDTNATFPAGDVADEHRLLVDRTREATMRAINTVKPGRALSVIGRVIESYANRFGYNVVRDFTGHGIGTTFHNGLVVLHYDQPAVETIMQPGMTFTIEPMINLGALDYEIWDDGWTVVTKDRKWTAQFEHTLLVTDTGVEILTCL,39.4,1.5954962218255742,s^(-1),wildtype,SABIO, +train_WT_idx003370,train,kcat,esmc,5,WT,3370,1.13.11.52,Homo sapiens,l-tryptophan,C[C@@H](N)C(=O)Nc1ccc([N+](=O)[O-])cc1,MSKFDTSALEAFVRHIPQNYKGPGGVVAVVKDGEVVLQHAWGFADLRTRTPMTLDTRMPICSVSKQFTCAVLLDAVGEPELLDDALEAYLDKFEDERPAVRDLCNNQSGLRDYWALSVLCGADPEGVFLPAQAQSLLRRLKTTHFEPGSHYSYCNGNFRILADLIEAHTGRTLVDILSERIFAPAGMKRAELISDTALFDECTGYEGDTVRGFLPATNRIQWMGDAGICASLNDMIAWEQFIDATRDDESGLYRRLSGPQTFKDGVAAPYGFGLNLHETGGKRLTGHGGALRGWRCQRWHCADERLSTIAMFNFEGGASEVAFKLMNIALGVSSSEVSRVEADSAWFGSWLDDETGLVLSLEDAGHGRMKARFGTSPEMMDVVSANEARSAVTTIRRDGETIELVRASENLRLSMKRVKGEAKHDIIGRYHSDELDADLLLVSEGGAIYGAFEGFLGKSDMYPLYSVGSDVWLLPVQRSMDAPSPGEWKLVFRRDDKGEITGLSVGCWLARGVEYRRVQP,395.0,2.59659709562646,s^(-1),wildtype,SABIO, +train_WT_idx003371,train,kcat,esmc,5,WT,3371,1.13.11.52,Homo sapiens,l-tryptophan,CC(C)C[C@H](N)C(O)=NCC(=O)O,MTEAMKITLSTQPADARWGEKATYSINNDGITLHLNGADDLGLIQRAARKIDGLGIKHVQLSGEGWDADRCWAFWQGYKAPKGTRKVVWPDLDDAQRQELDNRLMIIDWVRDTINAPAEELGPSQLAQRAVDLISNVAGDRVTYRITKGEDLREQGYMGLHTVGRGSERSPVLLALDYNPTGDKEAPVYACLVGKGITFDSGGYSIKQTAFMDSMKSDMGGAATVTGALAFAITRGLNKRVKLFLCCADNLISGNAFKLGDIITYRNGKKVEVMNTDAEGRLVLADGLIDASAQKPEMIIDAATLTGAAKTALGNDYHALFSFDDALAGRLLASAAQENEPFWRLPLAEFHRSQLPSNFAELNNTGSAAYPAGASTAAGFLSHFVENYQQGWLHIDCSATYRKAPVEQWSAGATGLGVRTIANLLTA,110.5,2.0433622780211294,s^(-1),wildtype,SABIO, +train_WT_idx003372,train,kcat,esmc,5,WT,3372,1.13.11.52,Homo sapiens,l-tryptophan,[Zn+2],MRPNRFSLRRSPTAVAAVALAAVLAAGAPAAQAAGAAAPTAAAAAAPDIPLANVKAHLTQLSTIAANNGGNRAHGRPGYKASVDYVKAKLDAAGYTTTLQQFTSGGATGYNLIADWPGGDPNKVLMAGAHLDSVSSGAGINDNGSGSAAVLETALAVSRAGYQPDKHLRFAWWGAEELGLIGSKYYVNNLPSADRSKLAGYLNFDMIGSPNPGYFVYDDDPVIEKTFKDYFAGLNVPTEIETEGDGRSDHAPFKNVGVPVGGLFTGAGYTKSAAQAQKWGGTAGQAFDRCYHSSCDSLSNINDTALDRNSDAAAHAIWTLSSGTGEPPTGEGVFSNTTDVAIPDAGAAVTSSVAVTGRTGNAPAALQVGVDIKHTYRGDLVVDLLAPDGTAYRLKNSSSGDSADNVIATYTVNASSEVANGSWKLRVQDIARQDTGYIDSWKLTF,391.0,2.5921767573958667,s^(-1),wildtype,SABIO, +train_WT_idx003373,train,kcat,esmc,5,WT,3373,1.13.11.52,Homo sapiens,l-tryptophan,[Ca+2],MRPNRFSLRRSPTAVAAVALAAVLAAGAPAAQAAGAAAPTAAAAAAPDIPLANVKAHLTQLSTIAANNGGNRAHGRPGYKASVDYVKAKLDAAGYTTTLQQFTSGGATGYNLIADWPGGDPNKVLMAGAHLDSVSSGAGINDNGSGSAAVLETALAVSRAGYQPDKHLRFAWWGAEELGLIGSKYYVNNLPSADRSKLAGYLNFDMIGSPNPGYFVYDDDPVIEKTFKDYFAGLNVPTEIETEGDGRSDHAPFKNVGVPVGGLFTGAGYTKSAAQAQKWGGTAGQAFDRCYHSSCDSLSNINDTALDRNSDAAAHAIWTLSSGTGEPPTGEGVFSNTTDVAIPDAGAAVTSSVAVTGRTGNAPAALQVGVDIKHTYRGDLVVDLLAPDGTAYRLKNSSSGDSADNVIATYTVNASSEVANGSWKLRVQDIARQDTGYIDSWKLTF,380.0,2.57978359661681,s^(-1),wildtype,BRENDA, +train_WT_idx003374,train,kcat,esmc,5,WT,3374,1.13.11.52,Homo sapiens,l-tryptophan,[Mn+2],MRPNRFSLRRSPTAVAAVALAAVLAAGAPAAQAAGAAAPTAAAAAAPDIPLANVKAHLTQLSTIAANNGGNRAHGRPGYKASVDYVKAKLDAAGYTTTLQQFTSGGATGYNLIADWPGGDPNKVLMAGAHLDSVSSGAGINDNGSGSAAVLETALAVSRAGYQPDKHLRFAWWGAEELGLIGSKYYVNNLPSADRSKLAGYLNFDMIGSPNPGYFVYDDDPVIEKTFKDYFAGLNVPTEIETEGDGRSDHAPFKNVGVPVGGLFTGAGYTKSAAQAQKWGGTAGQAFDRCYHSSCDSLSNINDTALDRNSDAAAHAIWTLSSGTGEPPTGEGVFSNTTDVAIPDAGAAVTSSVAVTGRTGNAPAALQVGVDIKHTYRGDLVVDLLAPDGTAYRLKNSSSGDSADNVIATYTVNASSEVANGSWKLRVQDIARQDTGYIDSWKLTF,1.54,0.1875207208364631,s^(-1),wildtype,BRENDA, +train_WT_idx003375,train,kcat,esmc,5,WT,3375,1.13.11.52,Homo sapiens,l-tryptophan,NCC(O)=NCC(O)=N[C@@H](Cc1ccccc1)C(=O)O,MKYEKLLPRFLEYVKVNTRSDENSTTTPSTQALVEFAHKMGEDMKALGLKDVHYLESNGYVIGTIPANTDKKVRKIGLLAHLDTADFNAEGVNPQILENYDGESVIKLGDTEFTLDPKDFPNLKNYKGQTLVHTDGTTLLGSDDKSGVAEIMTLADYLLNINPDFEHGEIRVGFGPDEEIGVGADKFDVADFDVDFAYTVDGGPLGELQYETFSAAGAVIEFQGKNVHPGTAKNTMVNALQLAIDYHNALPEFDRPEKTEGREGFFHLLKLDGTPEEARAQYIIRDHEEGKFNERKALMQEIADKMNAELGQNRVKPVIKDQYYNMAQIIEKDMSIIDIAKKAMENLDIVPIIEPIRGGTDGSKISFMGLPTPNLFAGGENMHGRFEFVSVQTMEKAVDTLLEIIRLNNEVVK,425.0,2.6283889300503116,s^(-1),wildtype,BRENDA, +train_WT_idx003376,train,kcat,esmc,5,WT,3376,1.13.11.52,Homo sapiens,l-tryptophan,C[C@H](N=C(O)CN)C(O)=N[C@@H](Cc1ccc(O)cc1)C(=O)O,MKYEKLLPRFLEYVKVNTRSDENSTTTPSTQALVEFAHKMGEDMKALGLKDVHYLESNGYVIGTIPANTDKKVRKIGLLAHLDTADFNAEGVNPQILENYDGESVIKLGDTEFTLDPKDFPNLKNYKGQTLVHTDGTTLLGSDDKSGVAEIMTLADYLLNINPDFEHGEIRVGFGPDEEIGVGADKFDVADFDVDFAYTVDGGPLGELQYETFSAAGAVIEFQGKNVHPGTAKNTMVNALQLAIDYHNALPEFDRPEKTEGREGFFHLLKLDGTPEEARAQYIIRDHEEGKFNERKALMQEIADKMNAELGQNRVKPVIKDQYYNMAQIIEKDMSIIDIAKKAMENLDIVPIIEPIRGGTDGSKISFMGLPTPNLFAGGENMHGRFEFVSVQTMEKAVDTLLEIIRLNNEVVK,682.0,2.833784374656479,s^(-1),wildtype,BRENDA, +train_WT_idx003377,train,kcat,esmc,5,WT,3377,1.13.11.52,Homo sapiens,l-tryptophan,C[C@H](N)C(O)=N[C@@H](C)C(O)=N[C@@H](C)C(=O)O,MKYEKLLPRFLEYVKVNTRSDENSTTTPSTQALVEFAHKMGEDMKALGLKDVHYLESNGYVIGTIPANTDKKVRKIGLLAHLDTADFNAEGVNPQILENYDGESVIKLGDTEFTLDPKDFPNLKNYKGQTLVHTDGTTLLGSDDKSGVAEIMTLADYLLNINPDFEHGEIRVGFGPDEEIGVGADKFDVADFDVDFAYTVDGGPLGELQYETFSAAGAVIEFQGKNVHPGTAKNTMVNALQLAIDYHNALPEFDRPEKTEGREGFFHLLKLDGTPEEARAQYIIRDHEEGKFNERKALMQEIADKMNAELGQNRVKPVIKDQYYNMAQIIEKDMSIIDIAKKAMENLDIVPIIEPIRGGTDGSKISFMGLPTPNLFAGGENMHGRFEFVSVQTMEKAVDTLLEIIRLNNEVVK,202.0,2.305351369446624,s^(-1),wildtype,BRENDA, +train_WT_idx003378,train,kcat,esmc,5,WT,3378,1.13.11.52,Homo sapiens,l-tryptophan,C[C@H](N=C(O)CN=C(O)CN)C(=O)O,MKYEKLLPRFLEYVKVNTRSDENSTTTPSTQALVEFAHKMGEDMKALGLKDVHYLESNGYVIGTIPANTDKKVRKIGLLAHLDTADFNAEGVNPQILENYDGESVIKLGDTEFTLDPKDFPNLKNYKGQTLVHTDGTTLLGSDDKSGVAEIMTLADYLLNINPDFEHGEIRVGFGPDEEIGVGADKFDVADFDVDFAYTVDGGPLGELQYETFSAAGAVIEFQGKNVHPGTAKNTMVNALQLAIDYHNALPEFDRPEKTEGREGFFHLLKLDGTPEEARAQYIIRDHEEGKFNERKALMQEIADKMNAELGQNRVKPVIKDQYYNMAQIIEKDMSIIDIAKKAMENLDIVPIIEPIRGGTDGSKISFMGLPTPNLFAGGENMHGRFEFVSVQTMEKAVDTLLEIIRLNNEVVK,489.0,2.6893088591236203,s^(-1),wildtype,BRENDA, +train_WT_idx003379,train,kcat,esmc,5,WT,3379,1.13.11.52,Homo sapiens,l-tryptophan,C[C@H](N=C(O)[C@H](C)N=C(O)CN)C(=O)O,MKYEKLLPRFLEYVKVNTRSDENSTTTPSTQALVEFAHKMGEDMKALGLKDVHYLESNGYVIGTIPANTDKKVRKIGLLAHLDTADFNAEGVNPQILENYDGESVIKLGDTEFTLDPKDFPNLKNYKGQTLVHTDGTTLLGSDDKSGVAEIMTLADYLLNINPDFEHGEIRVGFGPDEEIGVGADKFDVADFDVDFAYTVDGGPLGELQYETFSAAGAVIEFQGKNVHPGTAKNTMVNALQLAIDYHNALPEFDRPEKTEGREGFFHLLKLDGTPEEARAQYIIRDHEEGKFNERKALMQEIADKMNAELGQNRVKPVIKDQYYNMAQIIEKDMSIIDIAKKAMENLDIVPIIEPIRGGTDGSKISFMGLPTPNLFAGGENMHGRFEFVSVQTMEKAVDTLLEIIRLNNEVVK,467.0,2.6693168805661123,s^(-1),wildtype,BRENDA, +train_WT_idx003380,train,kcat,esmc,5,WT,3380,1.13.11.52,Homo sapiens,l-tryptophan,[Mn+2],MKYEKLLPRFLEYVKVNTRSDENSTTTPSTQALVEFAHKMGEDMKALGLKDVHYLESNGYVIGTIPANTDKKVRKIGLLAHLDTADFNAEGVNPQILENYDGESVIKLGDTEFTLDPKDFPNLKNYKGQTLVHTDGTTLLGSDDKSGVAEIMTLADYLLNINPDFEHGEIRVGFGPDEEIGVGADKFDVADFDVDFAYTVDGGPLGELQYETFSAAGAVIEFQGKNVHPGTAKNTMVNALQLAIDYHNALPEFDRPEKTEGREGFFHLLKLDGTPEEARAQYIIRDHEEGKFNERKALMQEIADKMNAELGQNRVKPVIKDQYYNMAQIIEKDMSIIDIAKKAMENLDIVPIIEPIRGGTDGSKISFMGLPTPNLFAGGENMHGRFEFVSVQTMEKAVDTLLEIIRLNNEVVK,421.0,2.6242820958356683,s^(-1),wildtype,BRENDA, +train_WT_idx003381,train,kcat,esmc,5,WT,3381,1.13.11.52,Mus musculus,l-tryptophan,Cc1cc(=O)oc2cc(N=C(O)CC[C@H](N)C(=O)O)ccc12,MDIEDKTSKMHCMKGKHVVIICGVVIAVGLILGLGLGLGLDTKACNPPEVNGQVSTKSPISNTPDVTSPSGSSVFCSAKNDENGPWTHFRLPNYVHPVHYDLHLTPEMEAEVYTGMVNISIRLEEQTTKHLWLHLRETKITEMPQLWTSSGQVIEIKRCFGYEPQEYVVIEAEEDLRPSNYFLSMRFKGYLNGSLVGFYSTTYGENGKIKYIAATDHEPTDARKSFPCFDEPNKKATYTISITHEHDYEAISNMPVEKTISLDNKWTKTIFKKSVPMSTYLVAWAVHQFKYEERISSRGIPLRIYAQPQQINTAIYAANVTKVVFDYFENYFNMNYSLPKLDKIAIPDFGTGAMENWGLITYRETNLLYDSQESAASNKQRVAAVIAHELVHQWFGNIVTMDWWDDLWLNEGFASFFEFMGVNAKEEKWQMLDQILISDLLPVLKEDSLVSSHPITVNVSSPDEITSVFDGISYSKGASILRMLEDWISPECFRAGCEKYLKEHYFKNAKTDDFWKAMEEVSGKPVKEVMDTWTRQMGYPVLKVDLNSTVTQQRFLLDPKADPSKPSSQFSYKWNIPVKWKEGNTSNIIFYNKSELAGITITRPSDLPLNSFLKVNKDHVGFYRVNYEPQVWRALTDIMMKDHQNFNLADRAGFIDDAFALARAGLLKYADALNLTRYLQNEAEYIPWQRAVVAISYIRNMFEDDKALYPKFQRYFGSLVKPIASELKWEXDEDHIKSLLRTTVLEFACKMEDPEALGNASLLFKKWMSGISLDVNLRLLVYRFGMQNSGDEQAWNYMFQKYRTATLAQEKEKLLYGLASVKNITLLNRFLSCIKNTSLIRSQDVFTVLGYISLNSYGKTMAWDWVRLNWEYLVKRYTLNDRNLGRLISRLSGTFNTELQLWQMENFFERYPDAGAGEASRKQALETTKSNIEWLKQYRDDVATWLENSEHSNFA,63.1,1.8000293592441343,s^(-1),wildtype,SABIO, 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musculus,l-tryptophan,Cc1cc(=O)oc2cc(N=C(O)C[C@H](N)C(=O)O)ccc12,MDIEDKTSKMHCMKGKHVVIICGVVIAVGLILGLGLGLGLDTKACNPPEVNGQVSTKSPISNTPDVTSPSGSSVFCSAKNDENGPWTHFRLPNYVHPVHYDLHLTPEMEAEVYTGMVNISIRLEEQTTKHLWLHLRETKITEMPQLWTSSGQVIEIKRCFGYEPQEYVVIEAEEDLRPSNYFLSMRFKGYLNGSLVGFYSTTYGENGKIKYIAATDHEPTDARKSFPCFDEPNKKATYTISITHEHDYEAISNMPVEKTISLDNKWTKTIFKKSVPMSTYLVAWAVHQFKYEERISSRGIPLRIYAQPQQINTAIYAANVTKVVFDYFENYFNMNYSLPKLDKIAIPDFGTGAMENWGLITYRETNLLYDSQESAASNKQRVAAVIAHELVHQWFGNIVTMDWWDDLWLNEGFASFFEFMGVNAKEEKWQMLDQILISDLLPVLKEDSLVSSHPITVNVSSPDEITSVFDGISYSKGASILRMLEDWISPECFRAGCEKYLKEHYFKNAKTDDFWKAMEEVSGKPVKEVMDTWTRQMGYPVLKVDLNSTVTQQRFLLDPKADPSKPSSQFSYKWNIPVKWKEGNTSNIIFYNKSELAGITITRPSDLPLNSFLKVNKDHVGFYRVNYEPQVWRALTDIMMKDHQNFNLADRAGFIDDAFALARAGLLKYADALNLTRYLQNEAEYIPWQRAVVAISYIRNMFEDDKALYPKFQRYFGSLVKPIASELKWEXDEDHIKSLLRTTVLEFACKMEDPEALGNASLLFKKWMSGISLDVNLRLLVYRFGMQNSGDEQAWNYMFQKYRTATLAQEKEKLLYGLASVKNITLLNRFLSCIKNTSLIRSQDVFTVLGYISLNSYGKTMAWDWVRLNWEYLVKRYTLNDRNLGRLISRLSGTFNTELQLWQMENFFERYPDAGAGEASRKQALETTKSNIEWLKQYRDDVATWLENSEHSNFA,23.1,1.3636119798921444,s^(-1),wildtype,SABIO, 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musculus,l-tryptophan,[Mn+2],MLSARRILRLSTVGIRAFSYGRSQFASGKWLDRPPTLLQAGQAIHESRPHMLKAGELTPGITATEYFGRRMKLAERMQPKSCAIIVGAELKYASGPVFYPFQQDNNLFYLTGWLEPDTIMVLEKPTADPSDVILHMFVPRRDALVEAWDGPRSGPDGAREIFNADESMEINKAREGLTHILKRCDSVYYDYPTTKSSMSSGFNDVFGVSVPRAHEAVRSMIGSFAVSVNRLSPLTTALRCIKSPAEIDVMRKAGRISGRAYNQAYAQRFRTERTLQAHLEYNFIAGGCDKRAYVPVVGAGKNALYIHYTKNDDVMYDDELVLVDAAGSLGGYCADISRTWPVSGKFSGPQKDLYEVVLAVQRKCISLCSANLGYSIHDIHEKSVAFMREELSNLGLSGAHFWDVNKIYPHYIGHNLGLDVHDVPGACKSSPLQEGQVITIEPGIYIPDEPEFPAYFRNIGIRIEDNIAVEKDTYRNLTVEAAKEIVDIESIAQNGVSTKMGETLSPLED,294.05,2.4684211837380565,s^(-1),wildtype,SABIO, +train_WT_idx003385,train,kcat,esmc,5,WT,3385,1.13.11.52,Mus musculus,l-tryptophan,[Mn+2],MPWLLSAPKLVPAVANVRGLSGCMLCSQRRYSLQPVPERRIPNRYLGQPSPFTHPHLLRPGEVTPGLSQVEYALRRHKLMSLIQKEAQGQSGTDQTVVVLSNPTYYMSNDIPYTFHQDNNFLYLCGFQEPDSILVLQSLPGKQLPSHKAILFVPRRDPSRELWDGPRSGTDGAIALTGVDEAYTLEEFQHLLPKMKAETNMVWYDWMRPSHAQLHSDYMQPLTEAKAKSKNKVRGVQQLIQRLRLIKSPAEIERMQIAGKLTSQAFIETMFTSKAPVEEAFLYAKFEFECRARGADILAYPPVVAGGNRSNTLHYVKNNQLIKDGEMVLLDGGCESSCYVSDITRTWPVNGRFTAPQAELYEAVLEIQRDCLALCFPGTSLENIYSMMLTLIGQKLKDLGIMKNIKENNAFKAARKYCPHHVGHYLGMDVHDTPDMPRSLPLQPGMVITIEPGIYIPEDDKDAPEKFRGLGVRIEDDVVVTQDSPLILSADCPKEMNDIEQICSQAS,322.0,2.507855871695831,s^(-1),wildtype,SABIO, +train_WT_idx003388,train,kcat,esmc,5,WT,3388,1.13.11.52,Mus musculus,l-tryptophan,C[C@H](N=C(O)[C@H](C)N=C(O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O,MRLPRAPFRSVDPRLPLRAPSTRKISTISLRARPTLPSNIPARLRTYASVSASELRFGQPVHETHPHILKAGEITQGITAQEYADRRAALAHSMTDGSVAVLHAASLQYKSGAVFHAYRQESNFLYLTGWMEGDAIAVIQKTGPNYGDYIFHMFVKPKNAREEQWNGYRNGVDAARDIFNADEAHSIYEAEHLLPKVLDRAKLIYADSPPSKGGIAATATWLWRLISGKDTRPTRTPLYSVMNKLRVVKSEAEVANMRLAGQISGRVITDAMRQPWKREKDLHWFLDYNFAANGCEGPAYIPVVAGGERANCIHYTVNNSTFDEDEFILIDAGGEYGTYITDISRTWPASGRFTPAQRDLYQAVLNVQRSSVSLCRENSKLSLEDIHNVTARGLVDQLRAIGFEVTMANIDQLFPHHVGHYIGLDVHDCPGYSRRETLRRGHCVTIEPGVYVPHDDRWPAAFRGMGVRIEDSVCVDHDSPYILSTEAVKEVDDIEALRS,6.28,0.7979596437371962,s^(-1),wildtype,SABIO, +train_WT_idx003389,train,kcat,esmc,5,WT,3389,1.13.11.52,Mus musculus,l-tryptophan,CSCC[C@H](N)C(O)=N[C@@H](C)C(O)=N[C@@H](C)C(=O)O,MKKLTGIGAAEYARRRKQLMQMAGEQAILILPAAPERVRSHDTHYPYRQDSDFWYLSGFPEPEAVLVLVPGRKHGEAILFCRERDAEREAWDGPRAGQEGAVAQYGMDDAYPIDDVDEILPGLLEGRSRVYYHFGRDVDFDLKLIGWLKRVREQVRHGAQPPHEFLELGHLLHEQRLFKSRDEIALMQQAADISVRAHRAAMQLARPGVHEYQLQAEIEREFRAADAWPAYGSIVGTGSNACVLHYRANNARSRDGELVLVDAGAEYRGYAADITRTFPVNGRFSAAQRALHDLVGAAQAAALAQAQPGIAYEAGHLAAVQTLTEGLLRLGLLKGTLERNLAEGHYKRFYRHKTGHWLGLDVHDVGEYRLAGESRLLEPGMVFTIEPGLYVSADDTSVDAKWRGIGIRTEDNVLITADGHRVLTDALARSADEIQGAMAGGNRE,6.47,0.8109042806687004,s^(-1),wildtype,SABIO, +train_WT_idx003390,train,kcat,esmc,5,WT,3390,1.13.11.52,Mus musculus,l-tryptophan,NCCC(O)=N[C@@H](Cc1cnc[nH]1)C(=O)O,MDPKLGRMAASLLAVLLLLLERGMFSSPSPPPALLEKVFQYIDLHQDEFVQTLKEWVAIESDSVQPVPRFRQELFRMMAVAADTLQRLGARVASVDMGPQQLPDGQSLPIPPVILAELGSDPTKGTVCFYGHLDVQPADRGDGWLTDPYVLTEVDGKLYGRGATDNKGPVLAWINAVSAFRALEQDLPVNIKFIIEGMEEAGSVALEELVEKEKDRFFSGVDYIVISDNLWISQRKPAITYGTRGNSYFMVEVKCRDQDFHSGTFGGILHEPMADLVALLGSLVDSSGHILVPGIYDEVVPLTEEEINTYKAIHLDLEEYRNSSRVEKFLFDTKEEILMHLWRYPSLSIHGIEGAFDEPGTKTVIPGRVIGKFSIRLVPHMNVSAVEKQVTRHLEDVFSKRNSSNKMVVSMTLGLHPWIANIDDTQYLAAKRAIRTVFGTEPDMIRDGSTIPIAKMFQEIVHKSVVLIPLGAVDDGEHSQNEKINRWNYIEGTKLFAAFFLEMAQLH,138.0,2.1398790864012365,s^(-1),wildtype,SABIO, +train_WT_idx003391,train,kcat,esmc,5,WT,3391,1.13.11.52,Danio rerio,l-tryptophan,NCCCC(O)=N[C@@H](Cc1cnc[nH]1)C(=O)O,MDPKLGRMAASLLAVLLLLLERGMFSSPSPPPALLEKVFQYIDLHQDEFVQTLKEWVAIESDSVQPVPRFRQELFRMMAVAADTLQRLGARVASVDMGPQQLPDGQSLPIPPVILAELGSDPTKGTVCFYGHLDVQPADRGDGWLTDPYVLTEVDGKLYGRGATDNKGPVLAWINAVSAFRALEQDLPVNIKFIIEGMEEAGSVALEELVEKEKDRFFSGVDYIVISDNLWISQRKPAITYGTRGNSYFMVEVKCRDQDFHSGTFGGILHEPMADLVALLGSLVDSSGHILVPGIYDEVVPLTEEEINTYKAIHLDLEEYRNSSRVEKFLFDTKEEILMHLWRYPSLSIHGIEGAFDEPGTKTVIPGRVIGKFSIRLVPHMNVSAVEKQVTRHLEDVFSKRNSSNKMVVSMTLGLHPWIANIDDTQYLAAKRAIRTVFGTEPDMIRDGSTIPIAKMFQEIVHKSVVLIPLGAVDDGEHSQNEKINRWNYIEGTKLFAAFFLEMAQLH,18.02,1.255754786643044,s^(-1),wildtype,SABIO, +train_WT_idx003392,train,kcat,esmc,5,WT,3392,1.13.11.52,Danio rerio,l-tryptophan,NCC(=O)N1CCC[C@H]1C(=O)O,MRTASITITGAQVWNGDGFDARDVHIVDGRVADAGDPDARRLDGSGRWLVPGLIDAHFHAYATSMDGLENERGPLSYAAINGATRLSKALQRGFTTVRDVAGGDIGLARAIDADLFPSPRYHFTGPALSQTGGHGDPRSAHVDVCFSHGHMCEVVDGVDNLRLAVRNRLRTGAHAIKVMASGGVFSLTDPIRVPQYSADELRAVVDEATRRGSYVCAHAYSSEAVQHAVTAGVRSIEHGNLIDAETARLMAEAGAFLVPTLAAYDAMDRRGAEIGLNETSLAKNSEVLSKGQDAVRLAHEAGVRVGFGTDLMGDLEDDQLAGIRLQVEASGAAATLRSMTAVNAELIGDESLGHLNAGAYGDAVLLASDPLAEPAALWQQDARLAVVRAGSVI,1.4,0.14612803567823798,s^(-1),wildtype,SABIO, +train_WT_idx003393,train,kcat,esmc,5,WT,3393,1.13.11.52,Homo sapiens,d-tryptophan,N[C@@H](CO)C(=O)N1CCC[C@H]1C(=O)O,MRTASITITGAQVWNGDGFDARDVHIVDGRVADAGDPDARRLDGSGRWLVPGLIDAHFHAYATSMDGLENERGPLSYAAINGATRLSKALQRGFTTVRDVAGGDIGLARAIDADLFPSPRYHFTGPALSQTGGHGDPRSAHVDVCFSHGHMCEVVDGVDNLRLAVRNRLRTGAHAIKVMASGGVFSLTDPIRVPQYSADELRAVVDEATRRGSYVCAHAYSSEAVQHAVTAGVRSIEHGNLIDAETARLMAEAGAFLVPTLAAYDAMDRRGAEIGLNETSLAKNSEVLSKGQDAVRLAHEAGVRVGFGTDLMGDLEDDQLAGIRLQVEASGAAATLRSMTAVNAELIGDESLGHLNAGAYGDAVLLASDPLAEPAALWQQDARLAVVRAGSVI,2.0,0.3010299956639812,s^(-1),wildtype,SABIO, +train_WT_idx003395,train,kcat,esmc,5,WT,3395,1.13.11.52,Homo sapiens,d-tryptophan,CC(O)=N[C@@H](CO)C(O)=N[C@@H](CC(=O)O)C(O)=N[C@@H](CCCCN)C(=O)N1CCC[C@H]1C(=O)O,MRLFLLALLATLAVTQALVKEEIQAKEYLENLNKELAKRTNVETEAAWAYGSNITDENEKKKNEISAELAKFMKEVASDTTKFQWRSYQSEDLKRQFKALTKLGYAALPEDDYAELLDTLSAMESNFAKVKVCDYKDSTKCDLALDPEIEEVISKSRDHEELAYYWREFYDKAGTAVRSQFERYVELNTKAAKLNNFTSGAEAWLDEYEDDTFEQQLEDIFADIRPLYQQIHGYVRFRLRKHYGDAVVSETGPIPMHLLGNMWAQQWSEIADIVSPFPEKPLVDVSAEMEKQGYTPLKMFQMGDDFFTSMNLTKLPQDFWDKSIIEKPTDGRDLVCHASAWDFYLTDDVRIKQCTRVTQDQLFTVHHELGHIQYFLQYQHQPFVYRTGANPGFHEAVGDVLSLSVSTPKHLEKIGLLKDYVRDDEARINQLFLTALDKIVFLPFAFTMDKYRWSLFRGEVDKANWNCAFWKLRDEYSGIEPPVVRSEKDFDAPAKYHISADVEYLRYLVSFIIQFQFYKSACIKAGQYDPDNVELPLDNCDIYGSAAAGAAFHNMLSMGASKPWPDALEAFNGERIMSGKAIAEYFEPLRVWLEAENIKNNVHIGWTTSNKCVSS,1.2,0.07918124604762482,s^(-1),wildtype,SABIO, +train_WT_idx003396,train,kcat,esmc,5,WT,3396,1.13.11.52,Homo sapiens,d-tryptophan,CC(C)C[C@H](N=C(O)[C@H](Cc1cnc[nH]1)N=C(O)CN=C(O)c1ccccc1)C(=O)O,MGACNITVLLLVIMLWLPHGLSMGNSCSASVLEARRFFELENEQLRRRFHEEFLSGYNYNTNVTEANRQAMIEVYARNAELNKRLAQQIKSSDYVQSEDADIRRQAEHLSKLGASALNADDYLALQNAISSMQTNYATATVCSYTNRSDCSLTLEPHIQERLSHSRDPAELAWYWREWHDKSGTPMRQNFAEYVRLTRKASQLNGHRSYADYWVQFYEDPDFERQLDATFKQLLPFYRQLHGYVRFRLRQHYGPDVMPAEGNIPISLLGNMWGQSWNELLDLFTPYPEKPFVDVKAEMEKQGYTVQKLFELGDQFFQSLGMRALPPSFWNLSVLTRPDDRHVVCHASAWDFYQDSDVRIKMCTEVDSHYFYVVHHELGHIQYYLQYEQQPAVYRGAPNPGFHEAVGDVIALSVMSAKHLKAIGLIENGRLDEKSRINQLFKQALSKIVFLPFGYAVDKYRYAVFRNELDESQWNCGFWQMRSEFGGVEPPVFRTEKDFDPPAKYHIDADVEYLRYFAAHIFQFQFHKALCRKAGQYAPNNSRLTLDNCDIFGSKAAGRSLSQFLSKGNSRHWKEVLEEFTGETEMDPAALLEYFEPLYQWLKQENSRLGVPLGWGPTDKIPSDCCGTFST,18.4,1.2648178230095364,s^(-1),wildtype,SABIO, +train_WT_idx003397,train,kcat,esmc,5,WT,3397,1.13.11.52,Homo sapiens,d-tryptophan,CC(C)C[C@H](N=C(O)[C@H](Cc1ccccc1)N=C(O)CN=C(O)CN=C(O)[C@@H](N)Cc1ccc(O)cc1)C(=O)O,MGACNITVLLLVIMLWLPHGLSMGNSCSASVLEARRFFELENEQLRRRFHEEFLSGYNYNTNVTEANRQAMIEVYARNAELNKRLAQQIKSSDYVQSEDADIRRQAEHLSKLGASALNADDYLALQNAISSMQTNYATATVCSYTNRSDCSLTLEPHIQERLSHSRDPAELAWYWREWHDKSGTPMRQNFAEYVRLTRKASQLNGHRSYADYWVQFYEDPDFERQLDATFKQLLPFYRQLHGYVRFRLRQHYGPDVMPAEGNIPISLLGNMWGQSWNELLDLFTPYPEKPFVDVKAEMEKQGYTVQKLFELGDQFFQSLGMRALPPSFWNLSVLTRPDDRHVVCHASAWDFYQDSDVRIKMCTEVDSHYFYVVHHELGHIQYYLQYEQQPAVYRGAPNPGFHEAVGDVIALSVMSAKHLKAIGLIENGRLDEKSRINQLFKQALSKIVFLPFGYAVDKYRYAVFRNELDESQWNCGFWQMRSEFGGVEPPVFRTEKDFDPPAKYHIDADVEYLRYFAAHIFQFQFHKALCRKAGQYAPNNSRLTLDNCDIFGSKAAGRSLSQFLSKGNSRHWKEVLEEFTGETEMDPAALLEYFEPLYQWLKQENSRLGVPLGWGPTDKIPSDCCGTFST,17.6,1.24551266781415,s^(-1),wildtype,SABIO, +train_WT_idx003400,train,kcat,esmc,5,WT,3400,1.13.11.52,Homo sapiens,d-tryptophan,C[C@@H](N)C(=O)O,MKKSIKLYVAVLLLFVVASVPYMHQAALAAEKQDALSGQIDKILADHPALEGAMAGITVRSAETGAVLYEHSGDTRMRPASSLKLLTAAAALSVLGENYSFTTEVRTDGTLKGKKLNGNLYLKGKGDPTLLPSDFDKMAEILKHSGVKVIKGNLIGDDTWHDDMRLSPDMPWSDEYTYYGAPISALTASPNEDYDAGTVIVEVTPNQKEGEEPAVSVSPKTDYITIKNDAKTTAAGSEKDLTIEREHGTNTITIEGSVPVDANKTKEWISVWEPAGYALDLFKQSLKKQGITVKGDIKTGEAPSSSDVLLSHRSMPLSKLFVPFMKLSNNGHAEVLVKEMGKVKKGEGSWEKGLEVLNSTLPEFGVDSKSLVLRDGSGISHIDAVSSDQLSQLLYDIQDQSWFSAYLNSLPVAGNPDRMVGGTLRNRMKGTPAQGKVRAKTGSLSTVSSLSGYAETKSGKKLVFSILLNGLIDEEDGKDIEDQIAVILANQ,42.0,1.6232492903979006,s^(-1),wildtype,SABIO, +train_WT_idx003401,train,kcat,esmc,5,WT,3401,1.13.11.52,Homo sapiens,d-tryptophan,CCOC(=O)[C@H](Cc1ccc(O)cc1)N=C(O)c1ccccc1,MIRAAPPPLFLLLLLLLLLVSWASRGEAAPDQDEIQRLPGLAKQPSFRQYSGYLKGSGSKHLHYWFVESQKDPENSPVVLWLNGGPGCSSLDGLLTEHGPFLVQPDGVTLEYNPYSWNLIANVLYLESPAGVGFSYSDDKFYATNDTEVAQSNFEALQDFFRLFPEYKNNKLFLTGESYAGIYIPTLAVLVMQDPSMNLQGLAVGNGLSSYEQNDNSLVYFAYYHGLLGNRLWSSLQTHCCSQNKCNFYDNKDLECVTNLQEVARIVGNSGLNIYNLYAPCAGGVPSHFRYEKDTVVVQDLGNIFTRLPLKRMWHQALLRSGDKVRMDPPCTNTTAASTYLNNPYVRKALNIPEQLPQWDMCNFLVNLQYRRLYRSMNSQYLKLLSSQKYQILLYNGDVDMACNFMGDEWFVDSLNQKMEVQRRPWLVKYGDSGEQIAGFVKEFSHIAFLTIKGAGHMVPTDKPLAAFTMFSRFLNKQPY,519.3,2.715418322595056,s^(-1),wildtype,SABIO, +train_WT_idx003402,train,kcat,esmc,5,WT,3402,1.13.11.52,Homo sapiens,d-tryptophan,CC(C)CC(N=C(O)C(Cc1ccccc1)N=C(O)CN=C(O)CN=C(O)C(N)Cc1ccc(O)cc1)C(O)=NC(CCCNC(=N)N)C(=O)O,MDFPCLWLGLLLPLVAALDFNYHRQEGMEAFLKTVAQNYSSVTHLHSIGKSVKGRNLWVLVVGRFPKEHRIGIPEFKYVANMHGDETVGRELLLHLIDYLVTSDGKDPEITNLINSTRIHIMPSMNPDGFEAVKKPDCYYSIGRENYNQYDLNRNFPDAFEYNNVSRQPETVAVMKWLKTETFVLSANLHGGALVASYPFDNGVQATGALYSRSLTPDDDVFQYLAHTYASRNPNMKKGDECKNKMNFPNGVTNGYSWYPLQGGMQDYNYIWAQCFEITLELSCCKYPREEKLPSFWNNNKASLIEYIKQVHLGVKGQVFDQNGNPLPNVIVEVQDRKHICPYRTNKYGEYYLLLLPGSYIINVTVPGHDPHITKVIIPEKSQNFSALKKDILLPFQGQLDSIPVSNPSCPMIPLYRNLPDHSAATKPSLFLFLVSLLHIFFK,1.766667,0.24715469682347396,s^(-1),wildtype,SABIO, +train_WT_idx003404,train,kcat,esmc,5,WT,3404,1.13.11.52,Homo sapiens,d-tryptophan,CC[C@H](C)[C@H](N=C(O)[C@H](Cc1ccc(O)cc1)N=C(O)[C@@H](N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@@H](N)CC(=O)O)C(C)C)C(O)=N[C@@H](Cc1cnc[nH]1)C(=O)N1CCC[C@H]1C(O)=N[C@@H](Cc1ccccc1)C(=O)O,MSSSSWLLLSLVAVTAAQSTIEEQAKTFLDKFNHEAEDLFYQSSLASWNYNTNITEENVQNMNNAGDKWSAFLKEQSTLAQMYPLQEIQNLTVKLQLQALQQNGSSVLSEDKSKRLNTILNTMSTIYSTGKVCNPDNPQECLLLEPGLNEIMANSLDYNERLWAWESWRSEVGKQLRPLYEEYVVLKNEMARANHYEDYGDYWRGDYEVNGVDGYDYSRGQLIEDVEHTFEEIKPLYEHLHAYVRAKLMNAYPSYISPIGCLPAHLLGDMWGRFWTNLYSLTVPFGQKPNIDVTDAMVDQAWDAQRIFKEAEKFFVSVGLPNMTQGFWENSMLTDPGNVQKAVCHPTAWDLGKGDFRILMCTKVTMDDFLTAHHEMGHIQYDMAYAAQPFLLRNGANEGFHEAVGEIMSLSAATPKHLKSIGLLSPDFQEDNETEINFLLKQALTIVGTLPFTYMLEKWRWMVFKGEIPKDQWMKKWWEMKREIVGVVEPVPHDETYCDPASLFHVSNDYSFIRYYTRTLYQFQFQEALCQAAKHEGPLHKCDISNSTEAGQKLFNMLRLGKSEPWTLALENVVGAKNMNVRPLLNYFEPLFTWLKDQNKNSFVGWSTDWSPYADQSIKVRISLKSALGDKAYEWNDNEMYLFRSSVAYAMRQYFLKVKNQMILFGEEDVRVANLKPRISFNFFVTAPKNVSDIIPRTEVEKAIRMSRSRINDAFRLNDNSLEFLGIQPTLGPPNQPPVSIWLIVFGVVMGVIVVGIVILIFTGIRDRKKKNKARSGENPYASIDISKGENNPGFQNTDDVQTSF,556.75,2.745660225706076,s^(-1),wildtype,SABIO, +train_WT_idx003405,train,kcat,esmc,5,WT,3405,1.13.11.52,Homo sapiens,d-tryptophan,CSCC[C@H](N=C(O)[C@@H]1CCCN1C(=O)CN=C(O)[C@H](CCCCN)N=C(O)[C@H](Cc1cnc[nH]1)N=C(O)[C@H](CO)N=C(O)[C@H](CC(C)C)N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)N=C(O)[C@@H](N)CCC(=N)O)C(=O)N1CCC[C@H]1C(O)=N[C@@H](Cc1ccccc1)C(=O)O,MSSSSWLLLSLVAVTAAQSTIEEQAKTFLDKFNHEAEDLFYQSSLASWNYNTNITEENVQNMNNAGDKWSAFLKEQSTLAQMYPLQEIQNLTVKLQLQALQQNGSSVLSEDKSKRLNTILNTMSTIYSTGKVCNPDNPQECLLLEPGLNEIMANSLDYNERLWAWESWRSEVGKQLRPLYEEYVVLKNEMARANHYEDYGDYWRGDYEVNGVDGYDYSRGQLIEDVEHTFEEIKPLYEHLHAYVRAKLMNAYPSYISPIGCLPAHLLGDMWGRFWTNLYSLTVPFGQKPNIDVTDAMVDQAWDAQRIFKEAEKFFVSVGLPNMTQGFWENSMLTDPGNVQKAVCHPTAWDLGKGDFRILMCTKVTMDDFLTAHHEMGHIQYDMAYAAQPFLLRNGANEGFHEAVGEIMSLSAATPKHLKSIGLLSPDFQEDNETEINFLLKQALTIVGTLPFTYMLEKWRWMVFKGEIPKDQWMKKWWEMKREIVGVVEPVPHDETYCDPASLFHVSNDYSFIRYYTRTLYQFQFQEALCQAAKHEGPLHKCDISNSTEAGQKLFNMLRLGKSEPWTLALENVVGAKNMNVRPLLNYFEPLFTWLKDQNKNSFVGWSTDWSPYADQSIKVRISLKSALGDKAYEWNDNEMYLFRSSVAYAMRQYFLKVKNQMILFGEEDVRVANLKPRISFNFFVTAPKNVSDIIPRTEVEKAIRMSRSRINDAFRLNDNSLEFLGIQPTLGPPNQPPVSIWLIVFGVVMGVIVVGIVILIFTGIRDRKKKNKARSGENPYASIDISKGENNPGFQNTDDVQTSF,13.0,1.1139433523068367,s^(-1),wildtype,SABIO, +train_WT_idx003406,train,kcat,esmc,5,WT,3406,1.13.11.52,Homo sapiens,d-tryptophan,N=C(O)C1CCCN1C(=O)C(Cc1ccccc1)N=C(O)C1CCCN1C(=O)C(N)Cc1ccc(O)cc1,MSSSSWLLLSLVAVTAAQSTIEEQAKTFLDKFNHEAEDLFYQSSLASWNYNTNITEENVQNMNNAGDKWSAFLKEQSTLAQMYPLQEIQNLTVKLQLQALQQNGSSVLSEDKSKRLNTILNTMSTIYSTGKVCNPDNPQECLLLEPGLNEIMANSLDYNERLWAWESWRSEVGKQLRPLYEEYVVLKNEMARANHYEDYGDYWRGDYEVNGVDGYDYSRGQLIEDVEHTFEEIKPLYEHLHAYVRAKLMNAYPSYISPIGCLPAHLLGDMWGRFWTNLYSLTVPFGQKPNIDVTDAMVDQAWDAQRIFKEAEKFFVSVGLPNMTQGFWENSMLTDPGNVQKAVCHPTAWDLGKGDFRILMCTKVTMDDFLTAHHEMGHIQYDMAYAAQPFLLRNGANEGFHEAVGEIMSLSAATPKHLKSIGLLSPDFQEDNETEINFLLKQALTIVGTLPFTYMLEKWRWMVFKGEIPKDQWMKKWWEMKREIVGVVEPVPHDETYCDPASLFHVSNDYSFIRYYTRTLYQFQFQEALCQAAKHEGPLHKCDISNSTEAGQKLFNMLRLGKSEPWTLALENVVGAKNMNVRPLLNYFEPLFTWLKDQNKNSFVGWSTDWSPYADQSIKVRISLKSALGDKAYEWNDNEMYLFRSSVAYAMRQYFLKVKNQMILFGEEDVRVANLKPRISFNFFVTAPKNVSDIIPRTEVEKAIRMSRSRINDAFRLNDNSLEFLGIQPTLGPPNQPPVSIWLIVFGVVMGVIVVGIVILIFTGIRDRKKKNKARSGENPYASIDISKGENNPGFQNTDDVQTSF,6.8,0.8325089127062363,s^(-1),wildtype,SABIO, +train_WT_idx003407,train,kcat,esmc,5,WT,3407,1.13.11.52,Homo sapiens,d-tryptophan,CC[C@H](C)[C@H](N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@H](CC(C)C)N=C(O)[C@H](Cc1ccccc1)N=C(O)CN=C(O)CN=C(O)[C@@H](N)Cc1ccc(O)cc1)C(O)=N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(O)=N[C@@H](CCCCN)C(O)=N[C@@H](CC(C)C)C(O)=N[C@@H](CCCCN)C(=O)O,MSSSSWLLLSLVAVTAAQSTIEEQAKTFLDKFNHEAEDLFYQSSLASWNYNTNITEENVQNMNNAGDKWSAFLKEQSTLAQMYPLQEIQNLTVKLQLQALQQNGSSVLSEDKSKRLNTILNTMSTIYSTGKVCNPDNPQECLLLEPGLNEIMANSLDYNERLWAWESWRSEVGKQLRPLYEEYVVLKNEMARANHYEDYGDYWRGDYEVNGVDGYDYSRGQLIEDVEHTFEEIKPLYEHLHAYVRAKLMNAYPSYISPIGCLPAHLLGDMWGRFWTNLYSLTVPFGQKPNIDVTDAMVDQAWDAQRIFKEAEKFFVSVGLPNMTQGFWENSMLTDPGNVQKAVCHPTAWDLGKGDFRILMCTKVTMDDFLTAHHEMGHIQYDMAYAAQPFLLRNGANEGFHEAVGEIMSLSAATPKHLKSIGLLSPDFQEDNETEINFLLKQALTIVGTLPFTYMLEKWRWMVFKGEIPKDQWMKKWWEMKREIVGVVEPVPHDETYCDPASLFHVSNDYSFIRYYTRTLYQFQFQEALCQAAKHEGPLHKCDISNSTEAGQKLFNMLRLGKSEPWTLALENVVGAKNMNVRPLLNYFEPLFTWLKDQNKNSFVGWSTDWSPYADQSIKVRISLKSALGDKAYEWNDNEMYLFRSSVAYAMRQYFLKVKNQMILFGEEDVRVANLKPRISFNFFVTAPKNVSDIIPRTEVEKAIRMSRSRINDAFRLNDNSLEFLGIQPTLGPPNQPPVSIWLIVFGVVMGVIVVGIVILIFTGIRDRKKKNKARSGENPYASIDISKGENNPGFQNTDDVQTSF,16.0,1.2041199826559248,s^(-1),wildtype,SABIO, +train_WT_idx003408,train,kcat,esmc,5,WT,3408,1.13.11.52,Homo sapiens,d-tryptophan,COC(=O)[C@H](CCCNC(=N)N)NS(=O)(=O)c1ccc(C)cc1,MRLLTLLGLLCGSVATPLGPKWPEPVFGRLASPGFPGEYANDQERRWTLTAPPGYRLRLYFTHFDLELSHLCEYDFVKLSSGAKVLATLCGQESTDTERAPGKDTFYSLGSSLDITFRSDYSNEKPFTGFEAFYAAEDIDECQVAPGEAPTCDHHCHNHLGGFYCSCRAGYVLHRNKRTCSALCSGQVFTQRSGELSSPEYPRPYPKLSSCTYSISLEEGFSVILDFVESFDVETHPETLCPYDFLKIQTDREEHGPFCGKTLPHRIETKSNTVTITFVTDESGDHTGWKIHYTSTAQPCPYPMAPPNGHVSPVQAKYILKDSFSIFCETGYELLQGHLPLKSFTAVCQKDGSWDRPMPACSIVDCGPPDDLPSGRVEYITGPGVTTYKAVIQYSCEETFYTMKVNDGKYVCEADGFWTSSKGEKSLPVCEPVCGLSARTTGGRIYGGQKAKPGDFPWQVLILGGTTAAGALLYDNWVLTAAHAVYEQKHDASALDIRMGTLKRLSPHYTQAWSEAVFIHEGYTHDAGFDNDIALIKLNNKVVINSNITPICLPRKEAESFMRTDDIGTASGWGLTQRGFLARNLMYVDIPIVDHQKCTAAYEKPPYPRGSVTANMLCAGLESGGKDSCRGDSGGALVFLDSETERWFVGGIVSWGSMNCGEAGQYGVYTKVINYIPWIENIISDF,7.1,0.8512583487190752,s^(-1),wildtype,BRENDA, +train_WT_idx003409,train,kcat,esmc,5,WT,3409,1.13.11.52,Homo sapiens,d-tryptophan,C[C@H](N=C(O)[C@H](C)N=C(O)CCC(=O)O)C(=O)N1CCC[C@H]1C(O)=N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1,MQPLLLLLAFLLPTGAEAGEIIGGRESRPHSRPYMAYLQIQSPAGQSRCGGFLVREDFVLTAAHCWGSNINVTLGAHNIQRRENTQQHITARRAIRHPQYNQRTIQNDIMLLQLSRRVRRNRNVNPVALPRAQEGLRPGTLCTVAGWGRVSMRRGTDTLREVQLRVQRDRQCLRIFGSYDPRRQICVGDRRERKAAFKGDSGGPLLCNNVAHGIVSYGKSSGVPPEVFTRVSSFLPWIRTTMRSFKLLDQMETPL,14.0,1.146128035678238,s^(-1),wildtype,BRENDA, +train_WT_idx003411,train,kcat,esmc,5,WT,3411,1.13.11.52,Homo sapiens,d-tryptophan,CC[C@H](C)[C@H](N=C(O)[C@H](Cc1ccc(O)cc1)N=C(O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)N=C(O)[C@H](CC(=N)O)N=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](Cc1ccc(O)cc1)N=C(O)[C@H](CC(C)C)N=C(O)[C@@H]1CCC(O)=N1)C(O)=N[C@@H](CC(C)C)C(=O)O,MLLLPLPLLLFLLCSRAEAGEIIGGTECKPHSRPYMAYLEIVTSNGPSKFCGGFLIRRNFVLTAAHCAGRSITVTLGAHNITEEEDTWQKLEVIKQFRHPKYNTSTLHHDIMLLKLKEKASLTLAVGTLPFPSQFNFVPPGRMCRVAGWGRTGVLKPGSDTLQEVKLRLMDPQACSHFRDFDHNLQLCVGNPRKTKSAFKGDSGGPLLCAGVAQGIVSYGRSDAKPPAVFTRISHYRPWINQILQAN,49.0,1.6901960800285136,s^(-1),wildtype,BRENDA, +train_WT_idx003412,train,kcat,esmc,5,WT,3412,1.13.11.52,Homo sapiens,d-tryptophan,COC(=O)[C@H](CCCNC(=N)N)NS(=O)(=O)c1ccc(C)cc1,MARVRGPRLPGCLALAALFSLVHSQHVFLAHQQASSLLQRARRANKGFLEEVRKGNLERECLEEPCSREEAFEALESLSATDAFWAKYTACESARNPREKLNECLEGNCAEGVGMNYRGNVSVTRSGIECQLWRSRYPHKPEINSTTHPGADLRENFCRNPDGSITGPWCYTTSPTLRREECSVPVCGQDRVTVEVIPRSGGSTTSQSPLLETCVPDRGREYRGRLAVTTSGSRCLAWSSEQAKALSKDQDFNPAVPLAENFCRNPDGDEEGAWCYVADQPGDFEYCDLNYCEEPVDGDLGDRLGEDPDPDAAIEGRTSEDHFQPFFNEKTFGAGEADCGLRPLFEKKQVQDQTEKELFESYIEGRIVEGQDAEVGLSPWQVMLFRKSPQELLCGASLISDRWVLTAAHCLLYPPWDKNFTVDDLLVRIGKHSRTRYERKVEKISMLDKIYIHPRYNWKENLDRDIALLKLKRPIELSDYIHPVCLPDKQTAAKLLHAGFKGRVTGWGNRRETWTTSVAEVQPSVLQVVNLPLVERPVCKASTRIRITDNMFCAGYKPGEGKRGDACEGDSGGPFVMKSPYNNRWYQMGIVSWGEGCDRDGKYGFYTHVFRLKKWIQKVIDRLGS,6.0,0.7781512503836436,s^(-1),wildtype,BRENDA, +train_WT_idx003413,train,kcat,esmc,5,WT,3413,1.13.11.52,Mus musculus,d-tryptophan,C[C@H](N=C(O)[C@H](C)N=C(O)CCC(=O)O)C(=O)N1CCC[C@H]1C(O)=N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1,MRSKKLWISLLFALTLIFTMAFSNMSAQAAGKSSTEKKYIVGFKQTMSAMSSAKKKDVISEKGGKVQKQFKYVNAAAATLDEKAVKELKKDPSVAYVEEDHIAHEYAQSVPYGISQIKAPALHSQGYTGSNVKVAVIDSGIDSSHPDLNVRGGASFVPSETNPYQDGSSHGTHVAGTIAALNNSIGVLGVAPSASLYAVKVLDSTGSGQYSWIINGIEWAISNNMDVINMSLGGPTGSTALKTVVDKAVSSGIVVAAAAGNEGSSGSTSTVGYPAKYPSTIAVGAVNSSNQRASFSSVGSELDVMAPGVSIQSTLPGGTYGAYNGTSMATPHVAGAAALILSKHPTWTNAQVRDRLESTATYLGNSFYYGKGLINVQAAAQ,30.625,1.4860760973725888,s^(-1),wildtype,SABIO, +train_WT_idx003414,train,kcat,esmc,5,WT,3414,1.13.11.52,Mus musculus,d-tryptophan,C[C@H](N=C(O)[C@H](C)N=C(O)CCC(=O)O)C(=O)N1CCC[C@H]1C(O)=N[C@@H](Cc1ccccc1)C(=O)Nc1ccc([N+](=O)[O-])cc1,MRGKKVWISLLFALALIFTMAFGSTSSAQAAGKSNGEKKYIVGFKQTMSTMSAAKKKDVISEKGGKVQKQFKYVDAASATLNEKAVKELKKDPSVAYVEEDHVAHAYAQSVPYGVSQIKAPALHSQGYTGSNVKVAVIDSGIDSSHPDLKVAGGASMVPSETNPFQDNNSHGTHVAGTVAALNNSIGVLGVAPSASLYAVKVLGADGSGQYSWIINGIEWAIANNMDVINMSLGGPSGSAALKAAVDKAVASGVVVVAAAGNEGTSGSSSTVGYPGKYPSVIAVGAVDSSNQRASFSSVGPELDVMAPGVSIQSTLPGNKYGAYNGTSMASPHVAGAAALILSKHPNWTNTQVRSSLENTTTKLGDSFYYGKGLINVQAAAQ,47.0,1.6720978579357175,s^(-1),wildtype,SABIO, +train_WT_idx003415,train,kcat,esmc,5,WT,3415,1.13.11.52,Aspergillus oryzae,l-tryptophan,[Ca+2],MRSKKLWISLLFALTLIFTMAFSNMSAQAAGKSSTEKKYIVGFKQTMSAMSSAKKKDVISEKGGKVQKQFKYVNAAAATLDEKAVKELKKDPSVAYVEEDHIAHEYAQSVPYGISQIKAPALHSQGYTGSNVKVAVIDSGIDSSHPDLNVRGGASFVPSETNPYQDGSSHGTHVAGTIAALNNSIGVLGVAPSASLYAVKVLDSTGSGQYSWIINGIEWAISNNMDVINMSLGGPTGSTALKTVVDKAVSSGIVVAAAAGNEGSSGSTSTVGYPAKYPSTIAVGAVNSSNQRASFSSAGSELDVMAPGVSIQSTLPGGTYGAYNGTSMATPHVAGAAALILSKHPTWTNAQVRDRLESTATYLGNSFYYGKGLINVQAAAQ,17.6,1.24551266781415,s^(-1),wildtype,SABIO, +train_WT_idx003417,train,kcat,esmc,5,WT,3417,1.13.11.52,Aspergillus oryzae,d-tryptophan,COC(=O)[C@H](Cc1ccccc1)N=C(C)O,MRGKKVWISLLFALALIFTMAFGSTSSAQAAGKSNGEKKYIVGFKQTMSTMSAAKKKDVISEKGGKVQKQFKYVDAASATLNEKAVKELKKDPSVAYVEEDHVAHAYAQSVPYGVSQIKAPALHSQGYTGSNVKVAVIDSGIDSSHPDLKVAGGASMVPSETNPFQDNNSHGTHVAGTVAALNNSIGVLGVAPSASLYAVKVLGADGSGQYSWIINGIEWAIANNMDVINMSLGGPSGSAALKAAVDKAVASGVVVVAAAGNEGTSGSSSTVGYPGKYPSVIAVGAVDSSNQRASFSSVGPELDVMAPGVSIQSTLPGNKYGAYNGTSMASPHVAGAAALILSKHPNWTNTQVRSSLENTTTKLGDSFYYGKGLINVQAAAQ,76.6,1.8842287696326039,s^(-1),wildtype,SABIO, +train_WT_idx003418,train,kcat,esmc,5,WT,3418,1.13.11.52,Ornithorhynchus anatinus,l-tryptophan,COC(=O)[C@H](Cc1ccc(O)cc1)N=C(C)O,MRGKKVWISLLFALALIFTMAFGSTSSAQAAGKSNGEKKYIVGFKQTMSTMSAAKKKDVISEKGGKVQKQFKYVDAASATLNEKAVKELKKDPSVAYVEEDHVAHAYAQSVPYGVSQIKAPALHSQGYTGSNVKVAVIDSGIDSSHPDLKVAGGASMVPSETNPFQDNNSHGTHVAGTVAALNNSIGVLGVAPSASLYAVKVLGADGSGQYSWIINGIEWAIANNMDVINMSLGGPSGSAALKAAVDKAVASGVVVVAAAGNEGTSGSSSTVGYPGKYPSVIAVGAVDSSNQRASFSSVGPELDVMAPGVSIQSTLPGNKYGAYNGTSMASPHVAGAAALILSKHPNWTNTQVRSSLENTTTKLGDSFYYGKGLINVQAAAQ,418.0,2.621176281775035,s^(-1),wildtype,SABIO, +train_WT_idx003419,train,kcat,esmc,5,WT,3419,1.13.11.52,Ornithorhynchus anatinus,l-tryptophan,COC(=O)[C@H](Cc1ccc(O)cc1)N=C(C)O,MMRKKSFWLGMLTAFMLVFTMAFSDSASAAQPAKNVEKDYIVGFKSGVKTASVKKDIIKESGGKVDKQFRIINAAKAKLDKEALKEVKNDPDVAYVEEDHVAHALAQTVPYGIPLIKADKVQAQGFKGANVKVAVLDTGIQASHPDLNVVGGASFVAGEAYNTDGNGHGTHVAGTVAALDNTTGVLGVAPSVSLYAVKVLNSSGSGSYSGIVSGIEWATTNGMDVINMSLGGASGSTAMKQAVDNAYAKGVVVVAAAGNSGSSGNTNTIGYPAKYDSVIAVGAVDSNSNRASFSSVGAELEVMAPGAGVYSTYPTNTYATLNGTSMASPHVAGAAALILSKHPNLSASQVRNRLSSTATYLGSSFYYGKGLINVEAAAQ,862.0,2.9355072658247128,s^(-1),wildtype,BRENDA, +train_WT_idx003420,train,kcat,esmc,5,WT,3420,1.13.11.52,Monodelphis domestica,l-tryptophan,COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)N=C(C)O,MRGKKVWISLLFALALIFTMAFGSTSSAQAAGKSNGEKKYIVGFKQTMSTMSAAKKKDVISEKGGKVQKQFKYVDAASATLNEKAVKELKKDPSVAYVEEDHVAHAYAQSVPYGVSQIKAPALHSQGYTGSNVKVAVIDSGIDSSHPDLKVAGGASMVPSETNPFQDNNSHGTHVAGTVAALNNSIGVLGVAPSASLYAVKVLGADGSGQYSWIINGIEWAIANNMDVINMSLGGPSGSAALKAAVDKAVASGVVVVAAAGNEGTSGSSSTVGYPGKYPSVIAVGAVDSSNQRASFSSVGPELDVMAPGVSIQSTLPGNKYGAYNGTSMASPHVAGAAALILSKHPNWTNTQVRSSLENTTTKLGDSFYYGKGLINVQAAAQ,38.0,1.5797835966168101,s^(-1),wildtype,SABIO, +train_WT_idx003421,train,kcat,esmc,5,WT,3421,1.13.11.52,Monodelphis domestica,l-tryptophan,COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)N=C(C)O,MMRKKSFWLGMLTAFMLVFTMAFSDSASAAQPAKNVEKDYIVGFKSGVKTASVKKDIIKESGGKVDKQFRIINAAKAKLDKEALKEVKNDPDVAYVEEDHVAHALAQTVPYGIPLIKADKVQAQGFKGANVKVAVLDTGIQASHPDLNVVGGASFVAGEAYNTDGNGHGTHVAGTVAALDNTTGVLGVAPSVSLYAVKVLNSSGSGSYSGIVSGIEWATTNGMDVINMSLGGASGSTAMKQAVDNAYAKGVVVVAAAGNSGSSGNTNTIGYPAKYDSVIAVGAVDSNSNRASFSSVGAELEVMAPGAGVYSTYPTNTYATLNGTSMASPHVAGAAALILSKHPNLSASQVRNRLSSTATYLGSSFYYGKGLINVEAAAQ,349.0,2.5428254269591797,s^(-1),wildtype,BRENDA, +train_WT_idx003422,train,kcat,esmc,5,WT,3422,1.13.11.52,Ornithorhynchus anatinus,l-tryptophan,COC(=O)[C@H](Cc1ccccc1)N=C(C)O,MMRKKSFWLGMLTAFMLVFTMAFSDSASAAQPAKNVEKDYIVGFKSGVKTASVKKDIIKESGGKVDKQFRIINAAKAKLDKEALKEVKNDPDVAYVEEDHVAHALAQTVPYGIPLIKADKVQAQGFKGANVKVAVLDTGIQASHPDLNVVGGASFVAGEAYNTDGNGHGTHVAGTVAALDNTTGVLGVAPSVSLYAVKVLNSSGSGSYSGIVSGIEWATTNGMDVINMSLGGASGSTAMKQAVDNAYAKGVVVVAAAGNSGSSGNTNTIGYPAKYDSVIAVGAVDSNSNRASFSSVGAELEVMAPGAGVYSTYPTNTYATLNGTSMASPHVAGAAALILSKHPNLSASQVRNRLSSTATYLGSSFYYGKGLINVEAAAQ,18.8,1.2741578492636798,s^(-1),wildtype,SABIO, +train_WT_idx003423,train,kcat,esmc,5,WT,3423,1.13.11.52,Ornithorhynchus anatinus,l-tryptophan,CC([O-])=N[C@@H]1[C@@H](O[C@@H]2O[C@@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]2O)[C@@H](OS(=O)(=O)O)[C@@H](CO)O[C@H]1O,MAHRPPSPALASVLLALLLSGAARAAEIVGGHEAQPHSRPYMASLQMRGNPGSHFCGGTLIHPSFVLTAAHCLRDIPQRLVNVVLGAHNVRTQEPTQQHFSVAQVFLNNYDAENKLNDVLLIQLSSPANLSASVATVQLPQQDQPVPHGTQCLAMGWGRVGAHDPPAQVLQELNVTVVTFFCRPHNICTFVPRRKAGICFGDSGGPLICDGIIQGIDSFVIWGCATRLFPDFFTRVALYVDWIRSTLRRVEAKGRP,0.49,-0.3098039199714864,s^(-1),wildtype,SABIO, +train_WT_idx003424,train,kcat,esmc,5,WT,3424,1.13.11.52,Ornithorhynchus anatinus,l-tryptophan,N=C(N)NCCCC(N)C(=O)Nc1ccc([N+](=O)[O-])cc1,MTVTSDFTQKLYENFAENTKLRAVENAVTKNGLLSSLEVRGSHAANLPEFSLDLTKDPVTNQKQSGRCWMFAALNTFRHKFINEFKTEDFEFSQAYTFFWDKYEKSNWFMEQIIGDVAMDDRRLKFLLQTPQQDGGQWDMMVAIFDKYGIVPKAVYPESQASSSSRELNQYLNKLLRQDAEILRYTIEQDGDVQAVKEELLQEVFNFLAVTLGLPPQNFEFAFRNKDNEYKKFVGTPKEFYNEYVGIDLNNYVSVINAPTADKPYNKSYTVEFLGNVVGGKEVKHLNVEMDRFKKLAIAQMQAGETVWFGCDVGQESNRSAGLLTMDSYDFKSSLDIEFTQSKAGRLDYGESLMTHAMVLAGVDLDADGNSTKWKVENSWGKDAGQKGYFVASDEWMDEYTYQIVVRKDLLSEEELAAYEAKPQVLLPWDPMGALA,7.41,0.8698182079793282,s^(-1),wildtype,SABIO, +train_WT_idx003425,train,kcat,esmc,5,WT,3425,1.13.11.52,Ornithorhynchus anatinus,l-tryptophan,O,MSGWARALLLAAVLVVMACLVPAATASLHAEETLTSQFAEFKQKHGRVYESAAEEAFRLSVFRENLFLARLHAAANPHATFGVTPFSDLTREEFRSRYHNGAAHFAAAQERARVPVKVEVVGAPAAVDWRARGAVTAVKDQGQCGSCWAFSAIGNVECQWFLAGHPLTNLSEQMLVSCDKTDSGCSGGLMNNAFEWIVQENNGAVYTEDSYPYASGEGISPPCTTSGHTVGATITGHVELPQDEAQIAAWLAVNGPVAVAVDASSWMTYTGGVMTSCVSEQLDHGVLLVGYNDSAAVPYWIIKNSWTTQWGEEGYIRIAKGSNQCLVKEEASSAVVGGPGPTPEPTTTTTTSAPGPSPSYFVQMSCTDAACIVGCENVTLPTGQCLLTTSGVSAIVTCGAETLTEEVFLTSTHCSGPSVRSSVPLNKCNRLLRGSVEFFCGSSSSGRLADVDRQRRHQPYHSRHRRL,15.2,1.1818435879447726,s^(-1),wildtype,SABIO, +train_WT_idx003426,train,kcat,esmc,5,WT,3426,1.13.11.52,Ornithorhynchus anatinus,l-tryptophan,CC(C)C[C@H](N=C(O)[C@H](Cc1ccccc1)N=C(O)CN=C(O)CN=C(O)[C@@H](N)Cc1ccc(O)cc1)C(O)=N[C@@H](CCCNC(=N)N)C(O)=N[C@@H](CCCNC(=N)N)C(O)=N[C@@H](CCC(=N)O)C(O)=N[C@@H](Cc1ccccc1)C(O)=N[C@@H](CCCCN)C(O)=N[C@H](C(O)=N[C@H](C(O)=N[C@H](C(=O)O)[C@H](C)O)C(C)C)C(C)C,MKLKTVRSAVLSSLFASQVLGKIIPAANKRDDDSNSKFVKLPFHKLYGDSLENVGSDKKPEVRLLKRADGYEEIIITNQQSFYSVDLEVGTPPQNVTVLVDTGSSDLWIMGSDNPYCSSNSMGSSRRRVIDKRDDSSSGGSLINDINPFGWLTGTGSAIGPTATGLGGGSGTATQSVPASEATMDCQQYGTFSTSGSSTFRSNNTYFSISYGDGTFASGTFGTDVLDLSDLNVTGLSFAVANETNSTMGVLGIGLPELEVTYSGSTASHSGKAYKYDNFPIVLKNSGAIKSNTYSLYLNDSDAMHGTILFGAVDHSKYTGTLYTIPIVNTLSASGFSSPIQFDVTINGIGISDSGSSNKTLTTTKIPALLDSGTTLTYLPQTVVSMIATELGAQYSSRIGYYVLDCPSDDSMEIVFDFGGFHINAPLSSFILSTGTTCLLGIIPTSDDTGTILGDSFLTNAYVVYDLENLEISMAQARYNTTSENIEIITSSVPSAVKAPGYTNTWSTSASIVTGGNIFTVNSSQTASFSGNLTTSTASATSTSSKRNVGDHIVPSLPLTLISLLFAFI,76.5,1.8836614351536176,s^(-1),wildtype,BRENDA, +train_WT_idx003427,train,kcat,esmc,5,WT,3427,1.13.11.52,Ornithorhynchus anatinus,l-tryptophan,CC[C@H](C)[C@H](N=C(O)[C@H](Cc1ccc(O)cc1)N=C(O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)N=C(O)[C@H](CCCNC(=N)N)N=C(O)[C@@H]1CCCN1C(=O)[C@H](CCCCN)N=C(O)[C@H](CC(=N)O)N=C(O)[C@H](CCC(=O)O)N=C(O)[C@H](Cc1ccc(O)cc1)N=C(O)[C@H](CC(C)C)N=C(O)[C@@H]1CCC(O)=N1)C(O)=N[C@@H](CC(C)C)C(=O)O,MLWIQPACLLSLIFSAHIAAVSIKHLLNGSDHDTDVGEQKDIFEINLAAGLNLFQGDILLPRTRNAMRDPSSRWKLPIPYILADNLELNAKGAILHAFEMFRLKSCVDFKPYEGESSYIIFQKLSGCWSMIGDQQVGQNISIGEGCDFKATIEHEILHALGFFHEQSRTDRDDYVNIWWDQIITDYEHNFNTYDDNTITDLNTPYDYESLMHYGPFSFNKNESIPTITTKIPEFNTIIGQLPDFSAIDLIRLNRMYNCTATHTLLDHCDFEKTNVCGMIQGTRDDADWAHGDSSQPEQVDHTLVGQCKGAGYFMFFNTSLGARGEAALLESRILYPKRKQQCLQFFYKMTGSPADRFEVWVRRDDNAGKVRQLAKIQTFQGDSDHNWKIAHVTLNEEKKFRYVFLGTKGDPGNSSGGIYLDDITLTETPCPAGVWTIRNISQILENTVKGDKLVSPRFYNSEGYGVGVTLYPNGRITSNSGFLGLTFHLYSGDNDAILEWPVENRQAIMTILDQEADTRNRMSLTLMFTTSKNQTSSAINGSVIWDRPSKVGVYDKDCDCFRSLDWGWGQAISHQLLKRRNFLKGDSLIIFVDFKDLTHLNRTEVPASARSTMPRGLLLQGQESPALGESSRKAMLEESLPSSLGQRHPSRQKRSVENTGPMEDHNWPQYFRDPCDPNPCQNEGTCVNVKGMASCRCVSGHAFFYAGERCQAMHVHGSLLGLLIGCIAGLIFLTFVTFSTTNGKLRQ,7.6,0.8808135922807914,s^(-1),wildtype,BRENDA, +train_WT_idx003429,train,kcat,esmc,5,WT,3429,1.13.11.52,Monodelphis domestica,l-tryptophan,N=C(N)NCCC[C@H](N=C(O)[C@H](Cc1ccccc1)N=C(O)[C@@H]1CCCN1C(=O)[C@H](CO)N=C(O)[C@H](Cc1ccccc1)N=C(O)CN=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)C(=O)O,MLWIQPACLLSLIFSAHIAAVSIKHLLNGSDHDTDVGEQKDIFEINLAAGLNLFQGDILLPRTRNAMRDPSSRWKLPIPYILADNLELNAKGAILHAFEMFRLKSCVDFKPYEGESSYIIFQKLSGCWSMIGDQQVGQNISIGEGCDFKATIEHEILHALGFFHEQSRTDRDDYVNIWWDQIITDYEHNFNTYDDNTITDLNTPYDYESLMHYGPFSFNKNESIPTITTKIPEFNTIIGQLPDFSAIDLIRLNRMYNCTATHTLLDHCDFEKTNVCGMIQGTRDDADWAHGDSSQPEQVDHTLVGQCKGAGYFMFFNTSLGARGEAALLESRILYPKRKQQCLQFFYKMTGSPADRFEVWVRRDDNAGKVRQLAKIQTFQGDSDHNWKIAHVTLNEEKKFRYVFLGTKGDPGNSSGGIYLDDITLTETPCPAGVWTIRNISQILENTVKGDKLVSPRFYNSEGYGVGVTLYPNGRITSNSGFLGLTFHLYSGDNDAILEWPVENRQAIMTILDQEADTRNRMSLTLMFTTSKNQTSSAINGSVIWDRPSKVGVYDKDCDCFRSLDWGWGQAISHQLLKRRNFLKGDSLIIFVDFKDLTHLNRTEVPASARSTMPRGLLLQGQESPALGESSRKAMLEESLPSSLGQRHPSRQKRSVENTGPMEDHNWPQYFRDPCDPNPCQNEGTCVNVKGMASCRCVSGHAFFYAGERCQAMHVHGSLLGLLIGCIAGLIFLTFVTFSTTNGKLRQ,22.0,1.3424226808222062,s^(-1),wildtype,SABIO, 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domestica,l-tryptophan,C[C@@H](O)[C@H](N=C(O)[C@H](Cc1ccccc1)N=C(O)CN=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)[C@@H](N)CCCNC(=N)N)C(=O)N1CCC[C@H]1C(O)=N[C@@H](Cc1ccccc1)C(O)=N[C@@H](CCCNC(=N)N)C(=O)O,MLWIQPACLLSLIFSAHIAAVSIKHLLNGSDHDTDVGEQKDIFEINLAAGLNLFQGDILLPRTRNAMRDPSSRWKLPIPYILADNLELNAKGAILHAFEMFRLKSCVDFKPYEGESSYIIFQKLSGCWSMIGDQQVGQNISIGEGCDFKATIEHEILHALGFFHEQSRTDRDDYVNIWWDQIITDYEHNFNTYDDNTITDLNTPYDYESLMHYGPFSFNKNESIPTITTKIPEFNTIIGQLPDFSAIDLIRLNRMYNCTATHTLLDHCDFEKTNVCGMIQGTRDDADWAHGDSSQPEQVDHTLVGQCKGAGYFMFFNTSLGARGEAALLESRILYPKRKQQCLQFFYKMTGSPADRFEVWVRRDDNAGKVRQLAKIQTFQGDSDHNWKIAHVTLNEEKKFRYVFLGTKGDPGNSSGGIYLDDITLTETPCPAGVWTIRNISQILENTVKGDKLVSPRFYNSEGYGVGVTLYPNGRITSNSGFLGLTFHLYSGDNDAILEWPVENRQAIMTILDQEADTRNRMSLTLMFTTSKNQTSSAINGSVIWDRPSKVGVYDKDCDCFRSLDWGWGQAISHQLLKRRNFLKGDSLIIFVDFKDLTHLNRTEVPASARSTMPRGLLLQGQESPALGESSRKAMLEESLPSSLGQRHPSRQKRSVENTGPMEDHNWPQYFRDPCDPNPCQNEGTCVNVKGMASCRCVSGHAFFYAGERCQAMHVHGSLLGLLIGCIAGLIFLTFVTFSTTNGKLRQ,0.4,-0.3979400086720376,s^(-1),wildtype,SABIO, +train_WT_idx003431,train,kcat,esmc,5,WT,3431,1.13.11.52,Monodelphis domestica,l-tryptophan,[Ca+2],MKMKMKLASFGLAAGLAAQVFLPYNALASTEHVTWNQQFQTPQFISGDLLKVNGTSPEELVYQYVEKNENKFKFHENAKDTLQLKEKKNDNLGFTFMRFQQTYKGIPVFGAVVTSHVKDGTLTALSGTLIPNLDTKGSLKSGKKLSEKQARDIAEKDLVANVTKEVPEYEQGKDTEFVVYVNGDEASLAYVVNLNFLTPEPGNWLYIIDAVDGKILNKFNQLDAAKPGDVKSITGTSTVGVGRGVLGDQKNINTTYSTYYYLQDNTRGNGIFTYDAKYRTTLPGSLWADADNQFFASYDAPAVDAHYYAGVTYDYYKNVHNRLSYDGNNAAIRSSVHYSQGYNNAFWNGSQMVYGDGDGQTFIPLSGGIDVVAHELTHAVTDYTAGLIYQNESGAINEAISDIFGTLVEFYANKNPDWEIGEDVYTPGISGDSLRSMSDPAKYGDPDHYSKRYTGTQDNGGVHINSGIINKAAYLISQGGTHYGVSVVGIGRDKLGKIFYRALTQYLTPTSNFSQLRAAAVQSATDLYGSTSQEVASVKQAFDAVGVK,1462.0,3.1649473726218416,s^(-1),wildtype,SABIO, +train_WT_idx003432,train,kcat,esmc,5,WT,3432,1.13.11.52,Monodelphis domestica,l-tryptophan,CC(C)C[C@H](N=C(O)[C@@H]1CCCN1C(=O)CN=C(O)OCc1ccccc1)C(O)=NCC(=O)O,MKMKMKLASFGLAAGLAAQVFLPYNALASTEHVTWNQQFQTPQFISGDLLKVNGTSPEELVYQYVEKNENKFKFHENAKDTLQLKEKKNDNLGFTFMRFQQTYKGIPVFGAVVTSHVKDGTLTALSGTLIPNLDTKGSLKSGKKLSEKQARDIAEKDLVANVTKEVPEYEQGKDTEFVVYVNGDEASLAYVVNLNFLTPEPGNWLYIIDAVDGKILNKFNQLDAAKPGDVKSITGTSTVGVGRGVLGDQKNINTTYSTYYYLQDNTRGNGIFTYDAKYRTTLPGSLWADADNQFFASYDAPAVDAHYYAGVTYDYYKNVHNRLSYDGNNAAIRSSVHYSQGYNNAFWNGSQMVYGDGDGQTFIPLSGGIDVVAHELTHAVTDYTAGLIYQNESGAINEAISDIFGTLVEFYANKNPDWEIGEDVYTPGISGDSLRSMSDPAKYGDPDHYSKRYTGTQDNGGVHINSGIINKAAYLISQGGTHYGVSVVGIGRDKLGKIFYRALTQYLTPTSNFSQLRAAAVQSATDLYGSTSQEVASVKQAFDAVGVK,11.2,1.0492180226701815,s^(-1),wildtype,SABIO, +train_WT_idx003433,train,kcat,esmc,5,WT,3433,1.13.11.52,Monodelphis domestica,l-tryptophan,N=C(O)C[C@H](N)C(=O)O,MEFFKKTALAALVMGFSGAALALPNITILATGGTIAGGGDSATKSNYTVGKVGVENLVNAVPQLKDIANVKGEQVVNIGSQDMNDNVWLTLAKKINTDCDKTDGFVITHGTDTMEETAYFLDLTVKCDKPVVMVGAMRPSTSMSADGPFNLYNAVVTAADKASANRGVLVVMNDTVLDGRDVTKTNTTDVATFKSVNYGPLGYIHNGKIDYQRTPARKHTSDTPFDVSKLNELPKVGIVYNYANASDLPAKALVDAGYDGIVSAGVGNGNLYKSVFDTLATAAKTGTAVVRSSRVPTGATTQDAEVDDAKYGFVASGTLNPQKARVLLQLALTQTKDPQQIQQIFNQY,24.0,1.3802112417116061,s^(-1),wildtype,SABIO, +train_WT_idx003434,train,kcat,esmc,5,WT,3434,1.13.11.52,Monodelphis domestica,l-tryptophan,N=C(O)C[C@H](N)C(=O)O,MGGWAIAVHGGAGIDPNLPAERQEEAKQLLTRCLNLGIIALRSNVSAIDVVELVIRELETDPLFNSGRGSALTEKGTVEMEASIMDGTKRRCGAVSGITTVKNPISLARLVMDKSPHSYLAFSGAEDFARKQGVEIVDNEYFVTDDNVGMLKLAKEANSILFDYRIPPMGCAGAAATDSPIQMNGLPISIYAPETVGCVVVDGKGHCAAGTSTGGLMNKMMGRIGDSPLIGAGTYASEFCGVSCTGEGEAIIRATLARDVSAVMEYKGLNLQEAVDYVIKHRLDEGFAGLIAVSNKGEVVCGFNSNGMFRGCATEDGFMEVAIWE,63.5,1.8027737252919758,s^(-1),wildtype,BRENDA, +train_WT_idx003435,train,kcat,esmc,5,WT,3435,1.13.11.52,Monodelphis domestica,l-tryptophan,CCCCCCCCCCC[C@@H](O)CC(=O)O[C@H]1[C@H](O)[C@@H](CO)O[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3ccc([O-])nc3=O)[C@H](O)[C@@H]2O)[C@@H]1N=C(C)[O-],MIKQRTLKRIVQATGVGLHTGKKVTLTLRPAPANTGVIYRRTDLNPPVDFPADAKSVRDTMLCTCLVNEHDVRISTVEHLNAALAGLGIDNIVIEVNAPEIPIMDGSAAPFVYLLLDAGIDELNCAKKFVRIKETVRVEDGDKWAEFKPYNGFSLDFTIDFNHPAIDSSNQRYAMNFSADAFMRQISRARTFGFMRDIEYLQSRGLCLGGSFDCAIVVDDYRVLNEDGLRFEDEFVRHKMLDAIGDLFMCGHNIIGAFTAYKSGHALNNKLLQAVLAKQEAWEYVTFQDDAELPLAFKAPSAVLA,3.3,0.5185139398778875,s^(-1),wildtype,BRENDA, +train_WT_idx003436,train,kcat,esmc,5,WT,3436,1.13.11.52,Monodelphis domestica,l-tryptophan,CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O,MKNRNRMIVNGIVTSLICCSSLSALAASPPTEVKIVRDEYGMPHIYADDTYRLFYGYGYVVAQDRLFQMEMARRSTQGTVSEVLGKAFVSFDKDIRQNYWPDSIRAQIASLSAEDKSILQGYADGMNAWIDKVNASPDKLLPQQFSTFGFKPKHWEPFDVAMIFVGTMANRFSDSTSEIDNLALLTAVKDKYGNDEGMAVFNQLKWLVNPSAPTTIAARESSYPLKFDLQNTQTAALLVPRYDQPAPMLDRPAKGTDGALLAVTAIKNRETIAAQFANGANGLAGYPTTSNMWVIGKNKAQDAKAIMVNGPQFGWYAPAYTYGIGLHGAGYDVTGNTPFAYPGLVFGHNGTISWGSTAGFGDDVDIFAEKLSAEKPGYYQHNGEWVKMLSRKETIAVKDGQPETFTVWRTLDGNVIKTDTRTQTAYAKARAWAGKEVASLLAWTHQMKAKNWPEWTQQAAKQALTINWYYADVNGNIGYVHTGAYPDRQPGHDPRLPVPDGKWDWKGLLSFDLNPKVYNPQSGYIANWNNSPQKDYPASDLFAFLWGGADRVTEIDTILDKQPRFTADQAWDVIRQTSLRDLLRLFLPALKDATANLAENDPRRQLVDKLASWDGENLVNDDGKTYQQPGSAILNAWLTSMLKRTVVAAVPAPFGKWYSASGYETTQDGPTGSLNISVGAKILYEALQGDKSPIPQAVDLFGGKPEQEVILAALDDAWQTLSKRYGNDVTGWKTPAMALTFRANNFFGVPQAAAKEARHQAEYQNRGTENDMIVFSPTSGNRPVLAWDVVAPGQSGFIAPDGKADKHYDDQLKMYESFGRKSLWLTPQDVDEHKESQEVLQVQR,45.0,1.6532125137753437,s^(-1),wildtype,BRENDA, 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+train_WT_idx003439,train,kcat,esmc,5,WT,3439,1.13.11.52,Homo sapiens,indole-3-ethanol,CC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)[C@H](N)c3ccccc3)[C@H]2SC1,MKNRNRMIVNCVTASLMYYWSLPALAEQSSSEIKIVRDEYGMPHIYANDTWHLFYGYGYVVAQDRLFQMEMARRSTQGTVAEVLGKDFVKFDKDIRRNYWPDAIRAQIAALSPEDMSILQGYADGMNAWIDKVNTNPETLLPKQFNTFGFTPKRWEPFDVAMIFVGTMANRFSDSTSEIDNLALLTALKDKYGVSQGMAVFNQLKWLVNPSAPTTIAVQESNYPLKFNQQNSQTAALLPRYDLPAPMLDRPAKGADGALLALTAGKNRETIAAQFAQGGANGLAGYPTTSNMWVIGKSKAQDAKAIMVNGPQFGWYAPAYTYGIGLHGAGYDVTGNTPFAYPGLVFGHNGVISWGSTAGFGDDVDIFAERLSAEKPGYYLHNGKWVKMLSREETITVKNGQAETFTVWRTVHGNILQTDQTTQTAYAKSRAWDGKEVASLLAWTHQMKAKNWQEWTQQAAKQALTINWYYADVNGNIGYVHTGAYPDRQSGHDPRLPVPGTGKWDWKGLLPFEMNPKVYNPQSGYIANWNNSPQKDYPASDLFAFLWGGADRVTEIDRLLEQKPRLTADQAWDVIRQTSRQDLNLRLFLPTLQAATSGLTQSDPRRQLVETLTRWDGINLLNDDGKTWQQPGSAILNVWLTSMLKRTVVAAVPMPFDKWYSASGYETTQDGPTGSLNISVGAKILYEAVQGDKSPIPQAVDLFAGKPQQEVVLAALEDTWETLSKRYGNNVSNWKTPAMALTFRANNFFGVPQAAAEETRHQAEYQNRGTENDMIVFSPTTSDRPVLAWDVVAPGQSGFIAPDGTVDKHYEDQLKMYENFGRKSLWLTKQDVEAHKESQEVLHVQR,57.0,1.7558748556724915,s^(-1),wildtype,SABIO, 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sapiens,beta-carotene,CSCC[C@H](N=C(C)O)C(=O)O,MKNKLPPFIEIYRALIATPSISATEEALDQSNADLITLLADWFKDLGFNVEVQPVPGTRNKFNMLASIGQGAGGLLLAGHTDTVPFDDGRWTRDPFTLTEHDGKLYGLGTADMKGFFAFILDALRDVDVTKLKKPLYILATADEETSMAGARYFAETTALRPDCAIIGEPTSLQPVRAHKGHISNAIRIQGQSGHSSDPARGVNAIELMHDAIGHILQLRDNLKERYHYEAFTVPYPTLNLGHIHGGDASNRICACCELHMDIRPLPGMTLNELNGLLNDALAPVSERWPGRLTVDELHPPIPGYECPPNHQLVEVVEKLLGAKTEVVNYCTEAPFIQTLCPTLVLGPGSINQAHQPDEYLETRFIKPTRELITQVIHHFCWH,1700.0,3.230448921378274,s^(-1),wildtype,SABIO, +train_WT_idx003459,train,kcat,esmc,5,WT,3459,1.13.11.63,Homo 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crassa,nitroethane,N[C@@H](CCC[C@H](N=C(O)CCC(=O)O)C(=O)O)C(=O)O,MKEKVVSLAQDLIRRPSISPNDEGCQQIIAERLEKLGFQIEWMPFNDTLNLWAKHGTSEPVIAFAGHTDVVPTGDENQWSSPPFSAEIIDGMLYGRGAADMKGSLAAMIVAAEEYVKANPNHKGTIALLITSDEEATAKDGTIHVVETLMARDEKITYCMVGEPSSAKNLGDVVKNGRRGSITGNLYIQGIQGHVAYPHLAENPIHKAALFLQELTTYQWDKGNEFFPPTSLQIANIHAGTGSNNVIPAELYIQFNLRYCTEVTDEIIKQKVAEMLEKHNLKYRIEWNLSGKPFLTKPGKLLDSITSAIEETIGITPKAETGGGTSDGRFIALMGAEVVEFGPLNSTIHKVNECVSVEDLGKCGEIYHKMLVNLLDS,370.0,2.568201724066995,s^(-1),wildtype,SABIO, +train_WT_idx003464,train,kcat,esmc,5,WT,3464,1.13.12.16,Neurospora crassa,1-nitropropane,[Zn+2],MKEKVVSLAQDLIRRPSISPNDEGCQQIIAERLEKLGFQIEWMPFNDTLNLWAKHGTSEPVIAFAGHTDVVPTGDENQWSSPPFSAEIIDGMLYGRGAADMKGSLAAMIVAAEEYVKANPNHKGTIALLITSDEEATAKDGTIHVVETLMARDEKITYCMVGEPSSAKNLGDVVKNGRRGSITGNLYIQGIQGHVAYPHLAENPIHKAALFLQELTTYQWDKGNEFFPPTSLQIANIHAGTGSNNVIPAELYIQFNLRYCTEVTDEIIKQKVAEMLEKHNLKYRIEWNLSGKPFLTKPGKLLDSITSAIEETIGITPKAETGGGTSDGRFIALMGAEVVEFGPLNSTIHKVNECVSVEDLGKCGEIYHKMLVNLLDS,200.0,2.3010299956639813,s^(-1),wildtype,SABIO, +train_WT_idx003465,train,kcat,esmc,5,WT,3465,1.13.12.16,Neurospora crassa,1-nitropropane,N=C(O)CC[C@H](N)C(=O)O,MEFFKKTALAALVMGFSGAALALPNITILATGGTIAGGGDSATKSNYTVGKVGVENLVNAVPQLKDIANVKGEQVVNIGSQDMNDNVWLTLAKKINTDCDKTDGFVITHGTDTMEETAYFLDLTVKCDKPVVMVGAMRPSTSMSADGPFNLYNAVVTAADKASANRGVLVVMNDTVLDGRDVTKTNTTDVATFKSVNYGPLGYIHNGKIDYQRTPARKHTSDTPFDVSKLNELPKVGIVYNYANASDLPAKALVDAGYDGIVSAGVGNGNLYKSVFDTLATAAKTGTAVVRSSRVPTGATTQDAEVDDAKYGFVASGTLNPQKARVLLQLALTQTKDPQQIQQIFNQY,0.33,-0.4814860601221125,s^(-1),wildtype,SABIO, +train_WT_idx003467,train,kcat,esmc,5,WT,3467,1.13.12.16,Neurospora crassa,1-nitrobutane,N=C(O)CC[C@H](N)C(=O)O,MLDANKLQQAVDQAYTQFHSLNGGQNADYIPFLANVPGQLAAVAIVTCDGNVYSAGDSDYRFALESISKVCTLALALEDVGPQAVQDKIGADPTGLPFNSVIALELHGGKPLSPLVNAGAIATTSLINAENVEQRWQRILHIQQQLAGEQVALSDEVNQSEQTTNFHNRAIAWLLYSAGYLYCDAMEACDVYTRQCSTLLNTIELATLGATLAAGGVNPLTHKRVLQADNVPYILAEMMMEGLYGRSGDWAYRVGLPGKSGVGGGILAVVPGVMGIAAFSPPLDEDGNSVRGQKMVASVAKQLGYNVFKG,91.4,1.9609461957338314,s^(-1),wildtype,SABIO, +train_WT_idx003468,train,kcat,esmc,5,WT,3468,1.13.12.16,Neurospora crassa,1-nitrohexane,N=C(O)CC[C@H](N)C(=O)O,MAVAMDNAILENILRQVRPLIGQGKVADYIPALATVDGSRLGIAICTVDGQLFQAGDAQERFSIQSISKVLSLVVAMRHYSEEEIWQRVGKDPSGSPFNSLVQLEMEQGIPRNPFINAGALVVCDMLQGRLSAPRQRMLEVVRGLSGVSDISYDTVVARSEFEHSARNAAIAWLMKSFGNFHHDVTTVLQNYFHYCALKMSCVELARTFVFLANQGKAIHIDEPVVTPMQARQINALMATSGMYQNAGEFAWRVGLPAKSGVGGGIVAIVPHEMAIAVWSPELDDAGNSLAGIAVLEQLTKQLGRSVY,101.0,2.0043213737826426,s^(-1),wildtype,SABIO, +train_WT_idx003469,train,kcat,esmc,5,WT,3469,1.13.12.16,Neurospora crassa,1-nitrohexane,N=C(O)CC[C@H](N)C(=O)O,MKELIKEHQKDINPALQLHDWVEYYRPFAANGQSANYIPALGKVNDSQLGICVLEPDGTMIHAGDWNVSFTMQSISKVISFIAACMSRGIPYVLDRVDVEPTGDAFNSIIRLEINKPGKPFNPMINAGALTIASILPGESAYEKLEFLYSVMETLIGKRPRIHEEVFRSEWETAHRNRALAYYLKETNFLEAEVEETLEVYLKQCAMESTTEDIALIGLILAHDGYHPIRHEQVIPKDVAKLAKALMLTCGMYNASGKYAAFVGVPAKSGVSGGIMALVPPSARREQPFQSGCGIGIYGPAIDEYGNSLTGGMLLKHMAQEWELSIF,67.7,1.8305886686851442,s^(-1),wildtype,BRENDA, +train_WT_idx003470,train,kcat,esmc,5,WT,3470,1.13.12.16,Neurospora crassa,ethyl nitronate,N=C(O)CC[C@H](N)C(=O)O,MVCQHNDELEALVKKAKKVTDKGEVASYIPALAKADKHDLSVAIYYSNNVCLSAGDVEKTFTLQSISKVLSLALVLMEYGKDKVFSYVGQEPTGDPFNSIIKLETVNPSKPLNPMINAGALVVTSLIRGRTVKERLDYLLSFIRRLTNNQEITYCREVAESEYSTSMINRAMCYYMKQYGIFEDDVEAVMDLYTKQCAIEMNSLDLAKIGSVFALNGRHPETGEQVISKDVARICKTFMVTCGMYNASGEFAIKVGIPAKSGVSGGIMGISPYDFGIGIFGPALDEKGNSIAGVKLLEIMSEMYRLSIF,38.7,1.5877109650189114,s^(-1),wildtype,SABIO, +train_WT_idx003471,train,kcat,esmc,5,WT,3471,1.13.12.3,Pseudomonas savastanoi,indole-3-acetamide,C=CC(=N)O,MRHGDISSSNDTVGVAVVNYKMPRLHTAAEVLDNARKIAEMIVGMKQGLPGMDLVVFPEYSLQGIMYDPAEMMETAVAIPGEETEIFSRACRKANVWGVFSLTGERHEEHPRKAPYNTLVLIDNNGEIVQKYRKIIPWCPIEGWYPGGQTYVSEGPKGMKISLIICDDGNYPEIWRDCAMKGAELIVRCQGYMYPAKDQQVMMAKAMAWANNCYVAVANAAGFDGVYSYFGHSAIIGFDGRTLGECGEEEMGIQYAQLSLSQIRDARANDQSQNHLFKILHRGYSGLQASGDGDRGLAECPFEFYRTWVTDAEKARENVERLTRSTTGVAQCPVGRLPYEGLEKEA,77.29,1.8881233072979084,s^(-1),wildtype,SABIO, +train_WT_idx003472,train,kcat,esmc,5,WT,3472,1.13.12.3,Pseudomonas savastanoi,indolepyruvate,CC(=N)O,MRHGDISSSNDTVGVAVVNYKMPRLHTAAEVLDNARKIAEMIVGMKQGLPGMDLVVFPEYSLQGIMYDPAEMMETAVAIPGEETEIFSRACRKANVWGVFSLTGERHEEHPRKAPYNTLVLIDNNGEIVQKYRKIIPWCPIEGWYPGGQTYVSEGPKGMKISLIICDDGNYPEIWRDCAMKGAELIVRCQGYMYPAKDQQVMMAKAMAWANNCYVAVANAAGFDGVYSYFGHSAIIGFDGRTLGECGEEEMGIQYAQLSLSQIRDARANDQSQNHLFKILHRGYSGLQASGDGDRGLAECPFEFYRTWVTDAEKARENVERLTRSTTGVAQCPVGRLPYEGLEKEA,21.83,1.3390537357091392,s^(-1),wildtype,SABIO, +train_WT_idx003473,train,kcat,esmc,5,WT,3473,1.13.12.3,Pseudomonas savastanoi,l-tryptophan,NO,MRHGDISSSNDTVGVAVVNYKMPRLHTAAEVLDNARKIAEMIVGMKQGLPGMDLVVFPEYSLQGIMYDPAEMMETAVAIPGEETEIFSRACRKANVWGVFSLTGERHEEHPRKAPYNTLVLIDNNGEIVQKYRKIIPWCPIEGWYPGGQTYVSEGPKGMKISLIICDDGNYPEIWRDCAMKGAELIVRCQGYMYPAKDQQVMMAKAMAWANNCYVAVANAAGFDGVYSYFGHSAIIGFDGRTLGECGEEEMGIQYAQLSLSQIRDARANDQSQNHLFKILHRGYSGLQASGDGDRGLAECPFEFYRTWVTDAEKARENVERLTRSTTGVAQCPVGRLPYEGLEKEA,74.75,1.8736111969964673,s^(-1),wildtype,SABIO, +train_WT_idx003475,train,kcat,esmc,5,WT,3475,1.13.12.3,Pseudomonas savastanoi,o2,N=C(N)O,MKLSPREVEKLGLHNAGYLAQKRLARGVRLNYTEAVALIASQIMEYARDGEKTVAQLMCLGQHLLGRRQVLPAVPHLLNAVQVEATFPDGTKLVTVHDPISRENGELQEALFGSLLPVPSLDKFAETKEDNRIPGEILCEDECLTLNIGRKAVILKVTSKGDRPIQVGSHYHFIEVNPYLTFDRRKAYGMRLNIAAGTAVRFEPGDCKSVTLVSIEGNKVIRGGNAIADGPVNETNLEAAMHAVRSKGFGHEEEKDASEGFTKEDPNCPFNTFIHRKEYANKYGPTTGDKIRLGDTNLLAEIEKDYALYGDECVFGGGKVIRDGMGQSCGHPPAISLDTVITNAVIIDYTGIIKADIGIKDGLIASIGKAGNPDIMNGVFSNMIIGANTEVIAGEGLIVTAGAIDCHVHYICPQLVYEAISSGITTLVGGGTGPAAGTRATTCTPSPTQMRLMLQSTDDLPLNFGFTGKGSSSKPDELHEIIKAGAMGLKLHEDWGSTPAAIDNCLTIAEHHDIQINIHTDTLNEAGFVEHSIAAFKGRTIHTYHSEGAGGGHAPDIIKVCGIKNVLPSSTNPTRPLTSNTIDEHLDMLMVCHHLDREIPEDLAFAHSRIRKKTIAAEDVLNDIGAISIISSDSQAMGRVGEVISRTWQTADKMKAQTGPLKCDSSDNDNFRIRRYIAKYTINPAIANGFSQYVGSVEVGKLADLVMWKPSFFGTKPEMVIKGGMVAWADIGDPNASIPTPEPVKMRPMYGTLGKAGGALSIAFVSKAALDQRVNVLYGLNKRVEAVSNVRKLTKLDMKLNDALPEITVDPESYTVKADGKLLCVSEATTVPLSRNYFLF,2766.667,3.4419568899810447,s^(-1),wildtype,SABIO, +train_WT_idx003476,train,kcat,esmc,5,WT,3476,1.13.12.3,Pseudomonas savastanoi,o2,N=C(N)O,MELTPREKDKLLLFTAALVAERRLARGLKLNYPESVALISAFIMEGARDGKSVASLMEEGRHVLTREQVMEGVPEMIPDIQVEATFPDGSKLVTVHNPII,2970.0,3.4727564493172123,s^(-1),wildtype,SABIO, +train_WT_idx003477,train,kcat,esmc,5,WT,3477,1.13.12.7,Photinus pyralis,ctp,N=C(N)O,MIPGEYHVKPGQIALNTGRATCRVVVENHGDRPIQVGSHYHFAEVNPALKFDRQQAAGYRLNIPAGTAVRFEPGQKREVELVAFAGHRAVFGFRGEVMGPLEVNDE,2970.0,3.4727564493172123,s^(-1),wildtype,SABIO, +train_WT_idx003478,train,kcat,esmc,5,WT,3478,1.13.99.1,Sus scrofa,d-chiro-inositol,N=C(O)NCCC(=O)O,MAGAEWKSLEECLEKHLPLPDLQEVKRVLYGKELRKLDLPREAFEAASREDFELQGYAFEAAEEQLRRPRIVHVGLVQNRIPLPANAPVAEQVSALHRRIKAIVEVAAMCGVNIICFQEAWTMPFAFCTREKLPWTEFAESAEDGPTTRFCQKLAKNHDMVVVSPILERDSEHGDVLWNTAVVISNSGAVLGKTRKNHIPRVGDFNESTYYMEGNLGHPVFQTQFGRIAVNICYGRHHPLNWLMYSINGAEIIFNPSATIGALSESLWPIEARNAAIANHCFTCAINRVGTEHFPNEFTSGDGKKAHQDFGYFYGSSYVAAPDSSRTPGLSRSRDGLLVAKLDLNLCQQVNDVWNFKMTGRYEMYARELAEAVKSNYSPTIVKE,0.44,-0.3565473235138126,s^(-1),wildtype,SABIO, +train_WT_idx003479,train,kcat,esmc,5,WT,3479,1.14.11.17,Escherichia coli,2-oxoglutarate,N=C(O)NC(=N)O,MDAMVETNRHFIDADPYPWPYNGALRPDNTALIIIDMQTDFCGKGGYVDHMGYDLSLVQAPIEPIKRVLAAMRAKGYHIIHTREGHRPDLADLPANKRWRSQRIGAGIGDPGPCGRILTRGEPGWDIIPELYPIEGETIIDKPGKGSFCATDLELVLNQKRIENIILTGITTDVCVSTTMREANDRGYECLLLEDCCGATDYGNHLAAIKMVKMQGGVFGSVSNSAALVEALP,11.7,1.0681858617461617,s^(-1),wildtype,SABIO, +train_WT_idx003481,train,kcat,esmc,5,WT,3481,1.14.11.31,Papaver somniferum,l-ascorbate,CSCC[C@H](N=CO)C(O)=N[C@@H](C)C(O)=N[C@@H](CO)C(=O)O,MAVCNCFLQAPPLSRILLPVLSRRATTLSAGYGRLKSTVTFCSTVNRTSPLTSSVRAEVKRVSRKDDKVASATDVQFETPLKIVEYPDPILRAKNKRIDIFDENLKNLVDAMFDVMYKTDGIGLSAPQVGLNVQLMVFNPAGEPGEGKEIVLVNPKIKKYSDKLVPFDEGCLSFPGIYAEVVRPQSVKIDARDITGERFSISLSRLPARIFQHEYDHLEGVLFFDRMTDQVLDSIREELEALEKKYEEKTGLPSPERVEARQKRKAGVGFGKR,0.54,-0.2676062401770315,s^(-1),wildtype,SABIO, +train_WT_idx003482,train,kcat,esmc,5,WT,3482,1.14.11.31,Papaver somniferum,2-oxoglutarate,CCCCC/C=C\C/C=C\CCCCCCCC(O)=NCCO,MGKYQVMKRASEVDLSTVKYKAETMKAPHLTGLSFKLFVNLLEAPLIGSLIVDYLKKDNGMTKIFRNTVIPEEPMFRPEFPSQEPEHDVVIVGEDESPIDRLETALKCLPQYDPSRSLHADPVSSFRYWKIRDYAYAYRSKLTTPLQVAKRIISIIEEFGYDKPPTPFLIRFDANEVIKQAEASTRRFEQGNPISVLDGIFVTIKDDIDCLPHPTNGGTTWLHEDRSVEKDSAVVSKLRSCGAILLGKANMHELGMGTTGNNSNYGTTRNPHDPKRYTGGSSSGSAAIVAAGLCSAALGTDGGGSVRIPSALCGITGLKTTYGRTDMTGSLCEGGTVEIIGPLASSLEDAFLVYAAILGSSSADRYNLKPSPPCFPKLLSHNGSNAIGSLRLGKYTKWFNDVSSSDISDKCEDILKLLSNNHGCKVVEIVVPELEEMRAAHVISIGSPTLSSLTPYCEAGKNSKLSYDTRTSFAIFRSFSASDYIAAQCLRRRLMEYHLNIFKDVDVIVTPTTGMTAPVIPPDALKNGETNIQVTTDLMRFVLAANLLGFPAISVPVGYDKEGLPIGLQIMGRPWAEATVLGLAAAVEELAPVTKKPAIFYDILNTN,0.26,-0.585026652029182,s^(-1),wildtype,SABIO, +train_WT_idx003483,train,kcat,esmc,5,WT,3483,1.14.11.32,Papaver somniferum,2-oxoglutarate,CCCCCCCCCCCC(O)=NCCO,MGKYQVMKRASEVDLSTVKYKAETMKAPHLTGLSFKLFVNLLEAPLIGSLIVDYLKKDNGMTKIFRNTVIPEEPMFRPEFPSQEPEHDVVIVGEDESPIDRLETALKCLPQYDPSRSLHADPVSSFRYWKIRDYAYAYRSKLTTPLQVAKRIISIIEEFGYDKPPTPFLIRFDANEVIKQAEASTRRFEQGNPISVLDGIFVTIKDDIDCLPHPTNGGTTWLHEDRSVEKDSAVVSKLRSCGAILLGKANMHELGMGTTGNNSNYGTTRNPHDPKRYTGGSSSGSAAIVAAGLCSAALGTDGGGSVRIPSALCGITGLKTTYGRTDMTGSLCEGGTVEIIGPLASSLEDAFLVYAAILGSSSADRYNLKPSPPCFPKLLSHNGSNAIGSLRLGKYTKWFNDVSSSDISDKCEDILKLLSNNHGCKVVEIVVPELEEMRAAHVISIGSPTLSSLTPYCEAGKNSKLSYDTRTSFAIFRSFSASDYIAAQCLRRRLMEYHLNIFKDVDVIVTPTTGMTAPVIPPDALKNGETNIQVTTDLMRFVLAANLLGFPAISVPVGYDKEGLPIGLQIMGRPWAEATVLGLAAAVEELAPVTKKPAIFYDILNTN,0.26,-0.585026652029182,s^(-1),wildtype,SABIO, +train_WT_idx003484,train,kcat,esmc,5,WT,3484,1.14.11.32,Papaver somniferum,codeine,Oc1nc(O)nc(O)n1,MYHIDVFRIPCHSPGDTSGLEDLIETGRVAPADIVAVMGKTEGNGCVNDYTREYATAMLAACLGRHLQLPPHEVEKRVAFVMSGGTEGVLSPHHTVFARRPAIDAHRPAGKRLTLGIAFTRDFLPEEIGRHAQITETAGAVKRAMRDAGIASIDDLHFVQVKCPLLTPAKIASARSRGCAPVTTDTYESMGYSRGASALGIALATEEVPSSMLVDESVLNDWSLSSSLASASAGIELEHNVVIAIGMSEQATSELVIAHGVMSDAIDAASVRRTIESLGIRSDDEMDRIVNVFAKAEASPDGVVRGMRHTMLSDSDINSTRHARAVTGAAIASVVGHGMVYVSGGAEHQGPAGGGPFAVIARA,73.0,1.863322860120456,s^(-1),wildtype,SABIO, +train_WT_idx003485,train,kcat,esmc,5,WT,3485,1.14.12.17,Escherichia coli,nadh,Oc1nc(O)nc(O)n1,MRTTSVGVFKIVTKGPGDVSGLMAMIGSGAIDPKSILAVLGKTEGNGGVNDFTREYAVAALCTALAPQLGLSPEEVEQRIAFVMSGGTEGVLSPHITVFTRREVERRPAGLSGKRLSIGMAHTRDFLPEELGRAAQIAETAAAVKAAMADAGIADPADVHFVQIKCPLLTSDRVEAASARGNKTATTSAYGSMAYSRGASALGVAVALGETGSDISDGDVLRRYDLFSKVASTSAGIELMHNVVIVLGNSAASASEFEIGHAVMNDAIDAAAVTSALKCVGLGVAPQAEAGRELVNIFAKAEASPDGSVRGFRHTMLEDTDISSTRHARAAVGGLIAGLAGTGAVYVSGGAEHQGPAGGGPVAVIARLSD,9.3,0.9684829485539351,s^(-1),wildtype,SABIO, +train_WT_idx003486,train,kcat,esmc,5,WT,3486,1.14.12.17,Escherichia coli,nadh,Oc1nc(O)nc(O)n1,MPSLRAHVFRVPADGPDDVAGVEALFASGLQANNIVAVLGKTEGNGCVNDFTRGYATRSFETLFSRYGVDGVSIIMSGGTEGALSPHWTVFARETVETPGERALAIGVSRTPALSPEHLGRREQILLVAEGVKSAMRDAGIDDPADAHFVQIKCPLLTSRRIAEAEAAGRTVATHDTLKSMGLSRGASALGVAVALGEIDATSINDADICTRFDLFSRCASTSSGVELTDHEIIVLGMSAKWSGPLSIDHAVMRDAIDAHSVRKARERLPENSRLAAVLAKAEPDPSGEIDGRRHTMLDDSDIAGTRHARAFVGGVLAGIFGITDLYVSGGAEHQGPPGGGPVAIIVEKEQ,5.0,0.6989700043360189,s^(-1),wildtype,SABIO, +train_WT_idx003487,train,kcat,esmc,5,WT,3487,1.14.12.17,Escherichia coli,nadh,Oc1nc(O)nc(O)n1,MPIAKVHRIATASPDDVSGLAAAIATGAIAPAGILAIFGKTEGNGCVNDFSRGFAVQSLQMLLRGHMGAAADEVCLVMSGGTEGGMSPHFLVFERAEGNAPEAAPALAIGRAHTPDLPFEALGRMGQVRMVAQAVRRAMAAAGITDPEDVHFVQVKCPLLTAMRVKEAEARGATTATSDTLKSMGLSRGASALGIALALGEVAEDALSDAVICADYGLWSARASCSSGIELLGHEIVVLGMSEGWSGPLAIAHGVMADAIDVTPVKAALSALGAEAGEATIVLAKAEPSRSGRIRGKRHTMLDDSDISPTRHARAFVAGALAGVVGHTEIYVSGGGEHQGPDGGGPVAVIAARTMG,50.0,1.6989700043360187,s^(-1),wildtype,SABIO, +train_WT_idx003488,train,kcat,esmc,5,WT,3488,1.14.12.17,Escherichia coli,nadh,Oc1nc(O)nc(O)n1,MQKVEVFRIPTASPDDISGLATLIDSGKINPAEIVAILGKTEGNGCVNDFTRGFATQSLAMYLAEKLGISREEVVKKVAFIMSGGTEGVMTPHITVFVRKDVQEPAKPGKRLAVGVAFTRDFLPEELGRMEQVNEVARAVKEAMKDAQIDDPRDVHFVQIKCPLLTAERIEDAKRRGKDVVVNDTYKSMAYSRGASALGVALALGEISADKISNEAICHDWNLYSSVASTSAGVELLNDEIIVVGNSTNSASDLVIGHSVMKDAIDADAVRAALKDAGLKFDCCPPAEELAKIVNVLAKAEAASSGTVRGRRNTMLDDSDINHTRSARAVVNAVIASVVGDPMVYVSGGAEHQGPDGGGPIAVIARV,10.6,1.0253058652647702,s^(-1),wildtype,SABIO, +train_WT_idx003490,train,kcat,esmc,5,WT,3490,1.14.12.17,Escherichia coli,nadh,[Zn+2],MSFDLIIKNGTVILENEARVVDIAVKGGKIAAIGQDLGDAKEVMDASGLVVSPGMVDAHTHISEPGRSHWEGYETGTRAAAKGGITTMIEMPLNQLPATVDRASIELKFDAAKGKLTIDAAQLGGLVSYNIDRLHELDEVGVVGFKCFVATCGDRGIDNDFRDVNDWQFFKGAQKLGELGQPVLVHCENALICDELGEEAKREGRVTAHDYVASRPVFTEVEAIRRVLYLAKVAGCRLHVCHVSSPEGVEEVTRARQEGQDVTCESCPHYFVLDTDQFEEIGTLAKCSPPIRDLENQKGMWEKLFNGEIDCLVSDHSPCPPEMKAGNIMKAWGGIAGLQSCMDVMFDEAVQKRGMSLPMFGKLMATNAADIFGLQQKGRIAPGKDADFVFIQPNSSYVLTNDDLEYRHKVSPYVGRTIGARITKTILRGDVIYDIEQGFPVAPKGQFILKHQQ,83.33333,1.9208187365805955,s^(-1),wildtype,SABIO, +train_WT_idx003493,train,kcat,esmc,5,WT,3493,1.14.12.17,Escherichia coli,fad,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12,MMKGWMKCGLAGAVVLMASFWGGSVRAAGMSLTQVSGPVYVVEDNYYVQENSMVYFGAKGVTVVGATWTPDTARELHKLIKRVSRKPVLEVINTNYHTDRAGGNAYWKSIGAKVVSTRQTRDLMKSDWAEIVAFTRKGLPEYPDLPLVLPNVVHDGDFTLQEGKVRAFYAGPAHTPDGIFVYFPDEQVLYGNCILKEKLGNLSFADVKAYPQTLERLKAMKLPIKTVIGGHDSPLHGPELIDHYEALIKAAPQS,1200.0,3.0791812460476247,s^(-1),wildtype,SABIO, +train_WT_idx003494,train,kcat,esmc,5,WT,3494,1.14.12.17,Escherichia coli,fad,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)[O-])=C(SC3Cn4cnc[n+]4C3)[C@H](C)[C@H]12,MMKGWMKCGLAGAVVLMASFWGGSVRAAGMSLTQVSGPVYVVEDNYYVQENSMVYFGAKGVTVVGATWTPDTARELHKLIKRVSRKPVLEVINTNYHTDRAGGNAYWKSIGAKVVSTRQTRDLMKSDWAEIVAFTRKGLPEYPDLPLVLPNVVHDGDFTLQEGKVRAFYAGPAHTPDGIFVYFPDEQVLYGNCILKEKLGNLSFADVKAYPQTLERLKAMKLPIKTVIGGHDSPLHGPELIDHYEALIKAAPQS,300.0,2.4771212547196626,s^(-1),wildtype,SABIO, +train_WT_idx003495,train,kcat,esmc,5,WT,3495,1.14.12.17,Saccharomyces cerevisiae,nitric oxide,O=C(O)C1=C(/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12,MRSTLLAFALAVALPAAHTSAAEVPLPQLRAYTVDASWLQPMAPLQIADHTWQIGTEDLTALLVQTPDGAVLLDGGMPQMASHLLDNMKARGVTPRDLRLILLSHAHADHAGPVAELKRRTGAKVAANAESAVLLARGGSDDLHFGDGITYPPANADRIVMDGEVITVGGIVFTAHFMAGHTPGSTAWTWTDTRNGKPVRIAYADSLSAPGYQLQGNPRYPHLIEDYRRSFATVRALPCDVLLTPHPGASNWDYAAGARAGAKALTCKAYADAAEQKFDGQLAKETAGAR,41.0,1.6127838567197355,s^(-1),wildtype,SABIO, 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fluorescens,4-aminoacetophenone,CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O,MRFTLLAFALAVALPAAHASAAEAPLPQLRAYTVDASWLQPMAPLQVADHTWQIGTEDLTALLVQTAEGAVLLDGGMPQMAGHLLDNMKLRGVAPQDLRLILLSHAHADHAGPVAELKRRTGAHVAANAETAVLLARGGSNDLHFGDGITYPPASADRIIMDGEVVTVGGIAFTAHFMPGHTPGSTAWTWTDTRDGKPVRIAYADSLSAPGYQLKGNPRYPRLIEDYKRSFATVRALPCDLLLTPHPGASNWNYAAGSKASAEALTCNAYADAAEKKFDAQLARETAGTR,1100.0,3.041392685158225,s^(-1),wildtype,BRENDA, +train_WT_idx003530,train,kcat,esmc,5,WT,3530,1.14.13.84,Pseudomonas fluorescens,2-hydroxyacetophenone,Cc1onc(-c2ccccc2)c1C(O)=N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O,MRFTLLAFALAVALPAAHASAAEAPLPQLRAYTVDASWLQPMAPLQVADHTWQIGTEDLTALLVQTAEGAVLLDGGMPQMAGHLLDNMKLRGVAPQDLRLILLSHAHADHAGPVAELKRRTGAHVAANAETAVLLARGGSNDLHFGDGITYPPASADRIIMDGEVVTVGGIAFTAHFMPGHTPGSTAWTWTDTRDGKPVRIAYADSLSAPGYQLKGNPRYPRLIEDYKRSFATVRALPCDLLLTPHPGASNWNYAAGSKASAEALTCNAYADAAEKKFDAQLARETAGTR,285.0,2.45484486000851,s^(-1),wildtype,SABIO, 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fluorescens,acetophenone,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)[C@H](N)c3ccccc3)[C@H]2SC1,MRFTLLAFALAVALPAAHASAAEAPLPQLRAYTVDASWLQPMAPLQVADHTWQIGTEDLTALLVQTAEGAVLLDGGMPQMAGHLLDNMKLRGVAPQDLRLILLSHAHADHAGPVAELKRRTGAHVAANAETAVLLARGGSNDLHFGDGITYPPASADRIIMDGEVVTVGGIAFTAHFMPGHTPGSTAWTWTDTRDGKPVRIAYADSLSAPGYQLKGNPRYPRLIEDYKRSFATVRALPCDLLLTPHPGASNWNYAAGSKASAEALTCNAYADAAEKKFDAQLARETAGTR,19.0,1.2787536009528289,s^(-1),wildtype,SABIO, +train_WT_idx003534,train,kcat,esmc,5,WT,3534,1.14.13.84,Pseudomonas fluorescens,propiophenone,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12,MRFTLLAFALAVALPAAHASAAEAPLPQLRAYTVDASWLQPMAPLQVADHTWQIGTEDLTALLVQTAEGAVLLDGGMPQMAGHLLDNMKLRGVAPQDLRLILLSHAHADHAGPVAELKRRTGAHVAANAETAVLLARGGSNDLHFGDGITYPPASADRIIMDGEVVTVGGIAFTAHFMPGHTPGSTAWTWTDTRDGKPVRIAYADSLSAPGYQLKGNPRYPRLIEDYKRSFATVRALPCDLLLTPHPGASNWNYAAGSKASAEALTCNAYADAAEKKFDAQLARETAGTR,65.0,1.8129133566428557,s^(-1),wildtype,SABIO, +train_WT_idx003535,train,kcat,esmc,5,WT,3535,1.14.13.84,Pseudomonas fluorescens,butyrophenone,CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O,MKNTLLKLGVCVSLLGITPFVSTISSVQAERTVEHKVIKNETGTISISQLNKNVWVHTELGYFSGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFKKRVTDVIITHAHADRIGGMKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQSVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYQILAGGCLVKSASSKDLGNVADAYVNEWSTSIENVLKRYGNINLVVPGHGEVGDRGLLLHTLDLLK,684.5,2.8353734524700087,s^(-1),wildtype,SABIO, +train_WT_idx003536,train,kcat,esmc,5,WT,3536,1.14.13.84,Pseudomonas fluorescens,nadph,Cc1onc(-c2ccccc2)c1C(O)=N[C@@H]1C(=O)N2[C@@H]1SC(C)(C)[C@@H]2C(=O)O,MKNTLLKLGVCVSLLGITPFVSTISSVQAERTVEHKVIKNETGTISISQLNKNVWVHTELGYFSGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFKKRVTDVIITHAHADRIGGMKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQSVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYQILAGGCLVKSASSKDLGNVADAYVNEWSTSIENVLKRYGNINLVVPGHGEVGDRGLLLHTLDLLK,325.0,2.5118833609788744,s^(-1),wildtype,SABIO, +train_WT_idx003537,train,kcat,esmc,5,WT,3537,1.14.13.84,Pseudomonas fluorescens,nadph,O=C(O)C1=C(/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12,MKNTLLKLGVCVSLLGITPFVSTISSVQAERTVEHKVIKNETGTISISQLNKNVWVHTELGYFSGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFKKRVTDVIITHAHADRIGGMKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQSVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYQILAGGCLVKSASSKDLGNVADAYVNEWSTSIENVLKRYGNINLVVPGHGEVGDRGLLLHTLDLLK,45.0,1.6532125137753437,s^(-1),wildtype,SABIO, +train_WT_idx003538,train,kcat,esmc,5,WT,3538,1.14.13.84,Pseudomonas fluorescens,nadph,CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@H]12)c1ccco1,MKNTLLKLGVCVSLLGITPFVSTISSVQAERTVEHKVIKNETGTISISQLNKNVWVHTELGYFSGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFKKRVTDVIITHAHADRIGGMKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQSVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYQILAGGCLVKSASSKDLGNVADAYVNEWSTSIENVLKRYGNINLVVPGHGEVGDRGLLLHTLDLLK,35.0,1.5440680443502757,s^(-1),wildtype,SABIO, +train_WT_idx003540,train,kcat,esmc,5,WT,3540,1.14.13.84,Pseudomonas fluorescens,nadph,CC1(C)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O,MKNTLLKLGVCVSLLGITPFVSTISSVQAERTVEHKVIKNETGTISISQLNKNVWVHTELGYFSGEAVPSNGLVLNTSKGLVLVDSSWDDKLTKELIEMVEKKFKKRVTDVIITHAHADRIGGMKTLKERGIKAHSTALTAELAKKNGYEEPLGDLQSVTNLKFGNMKVETFYPGKGHTEDNIVVWLPQYQILAGGCLVKSASSKDLGNVADAYVNEWSTSIENVLKRYGNINLVVPGHGEVGDRGLLLHTLDLLK,10.0,1.0,s^(-1),wildtype,SABIO, +train_WT_idx003541,train,kcat,esmc,5,WT,3541,1.14.13.84,Pseudomonas fluorescens,nadph,O=C([O-])C1=C(C[n+]2ccccc2)CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12,MTKMNRCAALIAALILPTAHAAQQQDIDAVIQPLMKKYGVPGMAIAVSVDGKQQIYPYGVASKQTGKPITEQTLFEVGSLSKTFTATLAVYAQQQSKLSFKDPASHYLPDVRGSAFDGVSLLNLATHTSGLPLFVPDDVTNNAQLMAYYRAWQPKHPAGSYRVYSNLGIGMLGMIAAKSLDQPFIQAMEQGMLPALGMSHTYVQVPAAQMANYAQGYSKDDKPVRVNPGPLDAESYGIKSNARDLIRYLDANLQQVKVASVARRWPRRTSVITSAGAFTQDLMWENYPYPVKLSRLIEGNNAGMIMNGTPATAITPPQPELRAGWYNKTGSTGGFSTYAVFIPAKNIAVEMLANKWFPNDDRVEAAYHIIQALEKR,1120.0,3.0492180226701815,s^(-1),wildtype,SABIO, +train_WT_idx003542,train,kcat,esmc,5,WT,3542,1.14.13.84,Pseudomonas fluorescens,nadph,CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(=N)[nH]1,MTKMNRCAALIAALILPTAHAAQQQDIDAVIQPLMKKYGVPGMAIAVSVDGKQQIYPYGVASKQTGKPITEQTLFEVGSLSKTFTATLAVYAQQQSKLSFKDPASHYLPDVRGSAFDGVSLLNLATHTSGLPLFVPDDVTNNAQLMAYYRAWQPKHPAGSYRVYSNLGIGMLGMIAAKSLDQPFIQAMEQGMLPALGMSHTYVQVPAAQMANYAQGYSKDDKPVRVNPGPLDAESYGIKSNARDLIRYLDANLQQVKVASVARRWPRRTSVITSAGAFTQDLMWENYPYPVKLSRLIEGNNAGMIMNGTPATAITPPQPELRAGWYNKTGSTGGFSTYAVFIPAKNIAVEMLANKWFPNDDRVEAAYHIIQALEKR,1.7,0.23044892137827394,s^(-1),wildtype,BRENDA, +train_WT_idx003543,train,kcat,esmc,5,WT,3543,1.14.13.84,Pseudomonas fluorescens,nadph,CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@H]12)c1ccco1,MTKMNRCAALIAALILPTAHAAQQQDIDAVIQPLMKKYGVPGMAIAVSVDGKQQIYPYGVASKQTGKPITEQTLFEVGSLSKTFTATLAVYAQQQSKLSFKDPASHYLPDVRGSAFDGVSLLNLATHTSGLPLFVPDDVTNNAQLMAYYRAWQPKHPAGSYRVYSNLGIGMLGMIAAKSLDQPFIQAMEQGMLPALGMSHTYVQVPAAQMANYAQGYSKDDKPVRVNPGPLDAESYGIKSNARDLIRYLDANLQQVKVASVARRWPRRTSVITSAGAFTQDLMWENYPYPVKLSRLIEGNNAGMIMNGTPATAITPPQPELRAGWYNKTGSTGGFSTYAVFIPAKNIAVEMLANKWFPNDDRVEAAYHIIQALEKR,0.8,-0.09691001300805639,s^(-1),wildtype,BRENDA, +train_WT_idx003544,train,kcat,esmc,5,WT,3544,1.14.13.84,Pseudomonas fluorescens,2-pyrrole carboxaldehyde,CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O,MTKMNRCAALIAALILPTAHAAQQQDIDAVIQPLMKKYGVPGMAIAVSVDGKQQIYPYGVASKQTGKPITEQTLFEVGSLSKTFTATLAVYAQQQSKLSFKDPASHYLPDVRGSAFDGVSLLNLATHTSGLPLFVPDDVTNNAQLMAYYRAWQPKHPAGSYRVYSNLGIGMLGMIAAKSLDQPFIQAMEQGMLPALGMSHTYVQVPAAQMANYAQGYSKDDKPVRVNPGPLDAESYGIKSNARDLIRYLDANLQQVKVASVARRWPRRTSVITSAGAFTQDLMWENYPYPVKLSRLIEGNNAGMIMNGTPATAITPPQPELRAGWYNKTGSTGGFSTYAVFIPAKNIAVEMLANKWFPNDDRVEAAYHIIQALEKR,75.0,1.8750612633917,s^(-1),wildtype,SABIO, +train_WT_idx003545,train,kcat,esmc,5,WT,3545,1.14.13.84,Pseudomonas fluorescens,acetylcyclohexane,CO[C@@]1(N=C(O)C(C(=O)O)c2ccc(O)cc2)C(=O)N2C(C(=O)O)=C(CSc3nnnn3C)CO[C@@H]21,MTKMNRCAALIAALILPTAHAAQQQDIDAVIQPLMKKYGVPGMAIAVSVDGKQQIYPYGVASKQTGKPITEQTLFEVGSLSKTFTATLAVYAQQQSKLSFKDPASHYLPDVRGSAFDGVSLLNLATHTSGLPLFVPDDVTNNAQLMAYYRAWQPKHPAGSYRVYSNLGIGMLGMIAAKSLDQPFIQAMEQGMLPALGMSHTYVQVPAAQMANYAQGYSKDDKPVRVNPGPLDAESYGIKSNARDLIRYLDANLQQVKVASVARRWPRRTSVITSAGAFTQDLMWENYPYPVKLSRLIEGNNAGMIMNGTPATAITPPQPELRAGWYNKTGSTGGFSTYAVFIPAKNIAVEMLANKWFPNDDRVEAAYHIIQALEKR,0.12,-0.9208187539523752,s^(-1),wildtype,SABIO, +train_WT_idx003547,train,kcat,esmc,5,WT,3547,1.14.13.84,Pseudomonas fluorescens,"2,4-pentanedione",CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O,MQRRHFLQKTLLALPIIFSGNLLTGCKTNLSDDYLPDDKITNNPNLLQNKLKEILPIWENKFNAKIGMTIIADNGELSSHRGNEYFPVNSTIKAFIASHILLLVDKEKLDLNEKIIIKESDLIEYSPVCKKYFDENKPISISELCEATITLSDNGSANILLDKIGGLTAFNQFLKEIGADMVLANNEPLLNRSHYGETSDTAKPIPYTKSLKALIVGNILSNQSKEQLITWLINDKVADNLLRKYLPKNWRIGDKTGTGSESKNIIAVIWNENNKPYFISLFITQPHDGKSLDFKNQKDEIMAQIGKEIYPFL,40.0,1.6020599913279625,s^(-1),wildtype,SABIO, +train_WT_idx003548,train,kcat,esmc,5,WT,3548,1.14.13.84,Pseudomonas fluorescens,4-methylacetophenone,N[C@@H](C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(Cl)CS[C@H]12)c1ccccc1,MQRRHFLQKTLLALPIIFSGNLLTGCKTNLSDDYLPDDKITNNPNLLQNKLKEILPIWENKFNAKIGMTIIADNGELSSHRGNEYFPVNSTIKAFIASHILLLVDKEKLDLNEKIIIKESDLIEYSPVCKKYFDENKPISISELCEATITLSDNGSANILLDKIGGLTAFNQFLKEIGADMVLANNEPLLNRSHYGETSDTAKPIPYTKSLKALIVGNILSNQSKEQLITWLINDKVADNLLRKYLPKNWRIGDKTGTGSESKNIIAVIWNENNKPYFISLFITQPHDGKSLDFKNQKDEIMAQIGKEIYPFL,65.0,1.8129133566428557,s^(-1),wildtype,SABIO, +train_WT_idx003549,train,kcat,esmc,5,WT,3549,1.14.13.84,Pseudomonas fluorescens,4-fluoroacetophenone,O=C([O-])C1=C(C[n+]2ccccc2)CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12,MQRRHFLQKTLLALPIIFSGNLLTGCKTNLSDDYLPDDKITNNPNLLQNKLKEILPIWENKFNAKIGMTIIADNGELSSHRGNEYFPVNSTIKAFIASHILLLVDKEKLDLNEKIIIKESDLIEYSPVCKKYFDENKPISISELCEATITLSDNGSANILLDKIGGLTAFNQFLKEIGADMVLANNEPLLNRSHYGETSDTAKPIPYTKSLKALIVGNILSNQSKEQLITWLINDKVADNLLRKYLPKNWRIGDKTGTGSESKNIIAVIWNENNKPYFISLFITQPHDGKSLDFKNQKDEIMAQIGKEIYPFL,4.8,0.6812412373755872,s^(-1),wildtype,SABIO, +train_WT_idx003550,train,kcat,esmc,5,WT,3550,1.14.13.84,Pseudomonas fluorescens,4-hydroxy-3-methylacetophenone,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)CCC[C@@H](N)C(=O)O)[C@H]2SC1,MQRRHFLQKTLLALPIIFSGNLLTGCKTNLSDDYLPDDKITNNPNLLQNKLKEILPIWENKFNAKIGMTIIADNGELSSHRGNEYFPVNSTIKAFIASHILLLVDKEKLDLNEKIIIKESDLIEYSPVCKKYFDENKPISISELCEATITLSDNGSANILLDKIGGLTAFNQFLKEIGADMVLANNEPLLNRSHYGETSDTAKPIPYTKSLKALIVGNILSNQSKEQLITWLINDKVADNLLRKYLPKNWRIGDKTGTGSESKNIIAVIWNENNKPYFISLFITQPHDGKSLDFKNQKDEIMAQIGKEIYPFL,5.0,0.6989700043360189,s^(-1),wildtype,SABIO, +train_WT_idx003551,train,kcat,esmc,5,WT,3551,1.14.13.9,Cytophaga hutchinsonii,nadph,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)Cc3cccs3)[C@H]2SC1,MQRRHFLQKTLLALPIIFSGNLLTGCKTNLSDDYLPDDKITNNPNLLQNKLKEILPIWENKFNAKIGMTIIADNGELSSHRGNEYFPVNSTIKAFIASHILLLVDKEKLDLNEKIIIKESDLIEYSPVCKKYFDENKPISISELCEATITLSDNGSANILLDKIGGLTAFNQFLKEIGADMVLANNEPLLNRSHYGETSDTAKPIPYTKSLKALIVGNILSNQSKEQLITWLINDKVADNLLRKYLPKNWRIGDKTGTGSESKNIIAVIWNENNKPYFISLFITQPHDGKSLDFKNQKDEIMAQIGKEIYPFL,4.9,0.6901960800285137,s^(-1),wildtype,SABIO, 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sapiens,cholesterol,CC1(C)S[C@@H]2[C@H](N=C(O)C(C(=O)O)c3ccccc3)C(=O)N2[C@H]1C(=O)O,MFKTTLCALLITASCSTFAAPQQINDIVHRTITPLIEQQKIPGMAVAVIYQGKPYYFTWGYADIAKKQPVTQQTLFELGSVSKTFTGVLGGDAIARGEIKLSDPTTKYWPELTAKQWNGITLLHLATYTAGGLPLQVPDEVKSSSDLLRFYQNWQPAWAPGTQRLYANSSIGLFGALAVKPSGLSFEQAMQTRVFQPLKLNHTWINVPPAEEKNYAWGYREGKAVHVSPGALDAEAYGVKSTIEDMARWVQSNLKPLDINEKTLQQGIQLAQSRYWQTGDMYQGLGWEMLDWPVNPDSIINGSDNKIALAARPVKAITPPTPAVRASWVHKTGATGGFGSYVAFIPEKELGIVMLANKNYPNPARVDAAWQILNALQ,0.0044,-2.3565473235138126,s^(-1),wildtype,SABIO, +train_WT_idx003721,train,kcat,esmc,5,WT,3721,1.14.16.1,Rattus norvegicus,l-phenylalanine,C[C@H]1[C@H](N=C(O)/C(=N\OC(C)(C)C(=O)O)c2csc(=N)[nH]2)C(=O)N1S(=O)(=O)O,MSIQHFRVALIPFFAAFCLPVFAHPETLVKVKDAEDQLGARVGYIELDLNSGKILESFRPEERFPMMSTFKVLLCGAVLSRVDAGQEQLGRRIHYSQNDLVEYSPVTEKHLTDGMTVRELCSAAITMSDNTAANLLLTTIGGPKELTAFLHNMGDHVTRLDRWEPELNEAIPNDERDTTMPAAMATTLRKLLTGELLTLASRQQLIDWMEADKVAGPLLRSALPAGWFIADKSGAGERGSRGIIAALGPDGKPSRIVVIYTTGSQATMDERNRQIAEIGASLIKHW,1.0,0.0,s^(-1),wildtype,SABIO,117del +train_WT_idx003722,train,kcat,esmc,5,WT,3722,1.14.16.1,Rattus norvegicus,l-phenylalanine,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12,MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGDCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGCMLKDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP,150.0,2.1760912590556813,s^(-1),wildtype,SABIO,117del +train_WT_idx003723,train,kcat,esmc,5,WT,3723,1.14.16.1,Rattus norvegicus,l-phenylalanine,CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(C)=O)CS[C@H]12)c1csc(=N)[nH]1,MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGDCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGCMLKDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP,61.5,1.7888751157754168,s^(-1),wildtype,SABIO,117del +train_WT_idx003724,train,kcat,esmc,5,WT,3724,1.14.16.1,Rattus norvegicus,l-phenylalanine,O=C([O-])C1=C(C[n+]2ccccc2)CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12,MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGDCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGCMLKDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP,20.0,1.3010299956639813,s^(-1),wildtype,SABIO,117del +train_WT_idx003725,train,kcat,esmc,5,WT,3725,1.14.16.1,Rattus norvegicus,l-phenylalanine,CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O,MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGDCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGCMLKDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP,132.5,2.1222158782728267,s^(-1),wildtype,SABIO, +train_WT_idx003726,train,kcat,esmc,5,WT,3726,1.14.16.1,Rattus norvegicus,l-phenylalanine,CCN1CCN(C(O)=N[C@@H](C(O)=N[C@@H]2C(=O)N3[C@@H]2SC(C)(C)[C@@H]3C(=O)O)c2ccccc2)C(=O)C1=O,MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGDCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGCMLKDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP,200.0,2.3010299956639813,s^(-1),wildtype,SABIO, +train_WT_idx003727,train,kcat,esmc,5,WT,3727,1.14.16.1,Rattus norvegicus,l-phenylalanine,O=C(O)C1=C(/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12,MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGDCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGCMLKDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP,200.0,2.3010299956639813,s^(-1),wildtype,SABIO, +train_WT_idx003728,train,kcat,esmc,5,WT,3728,1.14.16.1,Rattus norvegicus,l-phenylalanine,O=C(O)CN(CCN(CC(=O)O)CC(=O)O)CC(=O)O,MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGDCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGCMLKDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP,200.0,2.3010299956639813,s^(-1),wildtype,SABIO, +train_WT_idx003729,train,kcat,esmc,5,WT,3729,1.14.16.1,Rattus norvegicus,l-phenylalanine,C[C@]1(Cn2ccnn2)[C@H](C(=O)O)N2C(=O)C[C@H]2S1(=O)=O,MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGDCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGCMLKDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP,200.0,2.3010299956639813,s^(-1),wildtype,BRENDA, +train_WT_idx003730,train,kcat,esmc,5,WT,3730,1.14.16.1,Rattus norvegicus,l-phenylalanine,O=C(O)C1=C(/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12,MVTKRVQRMMFAAAACIPLLLGSAPLYAQTSAVQQKLAALEKSSGGRLGVALIDTADNTQVLYRGDERFPMCSTSKVMAAAAVLKQSETQKQLLNQPVEIKPADLVNYNPIAEKHVNGTMTLAELSAAALQYSDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTEPTLNTAIPGDPRDTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGLPTSWTVGDKTGSGDYGTTNDIAVIWPQGRAPLVLVTYFTQPQQNAESRRDVLASAARIIAEGL,360.0,2.5563025007672873,s^(-1),wildtype,BRENDA, +train_WT_idx003731,train,kcat,esmc,5,WT,3731,1.14.16.1,Rattus norvegicus,l-phenylalanine,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)Cc3cccs3)[C@H]2SC1,MVTKRVQRMMFAAAACIPLLLGSAPLYAQTSAVQQKLAALEKSSGGRLGVALIDTADNTQVLYRGDERFPMCSTSKVMAAAAVLKQSETQKQLLNQPVEIKPADLVNYNPIAEKHVNGTMTLAELSAAALQYSDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTEPTLNTAIPGDPRDTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGLPTSWTVGDKTGSGDYGTTNDIAVIWPQGRAPLVLVTYFTQPQQNAESRRDVLASAARIIAEGL,510.0,2.7075701760979363,s^(-1),wildtype,BRENDA, +train_WT_idx003732,train,kcat,esmc,5,WT,3732,1.14.16.1,Rattus norvegicus,l-phenylalanine,CC/C=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(COC(=N)O)CS[C@H]12)c1csc(=N)[nH]1,MVTKRVQRMMFAAAACIPLLLGSAPLYAQTSAVQQKLAALEKSSGGRLGVALIDTADNTQVLYRGDERFPMCSTSKVMAAAAVLKQSETQKQLLNQPVEIKPADLVNYNPIAEKHVNGTMTLAELSAAALQYSDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTEPTLNTAIPGDPRDTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGLPTSWTVGDKTGSGDYGTTNDIAVIWPQGRAPLVLVTYFTQPQQNAESRRDVLASAARIIAEGL,110.0,2.041392685158225,s^(-1),wildtype,BRENDA, +train_WT_idx003733,train,kcat,esmc,5,WT,3733,1.14.16.1,Rattus norvegicus,6-methyltetrahydropterin,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(SCCNC=N)C[C@H]12,MVTKRVQRMMFAAAACIPLLLGSAPLYAQTSAVQQKLAALEKSSGGRLGVALIDTADNTQVLYRGDERFPMCSTSKVMAAAAVLKQSETQKQLLNQPVEIKPADLVNYNPIAEKHVNGTMTLAELSAAALQYSDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTEPTLNTAIPGDPRDTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGLPTSWTVGDKTGSGDYGTTNDIAVIWPQGRAPLVLVTYFTQPQQNAESRRDVLASAARIIAEGL,0.003,-2.5228787452803374,s^(-1),wildtype,SABIO,117del +train_WT_idx003734,train,kcat,esmc,5,WT,3734,1.14.16.1,Rattus norvegicus,6-methyltetrahydropterin,C[C@@H](O)[C@H]1C(=O)N2C(C(=O)O)=C(S[C@@H]3CN[C@H](CNS(N)(=O)=O)C3)[C@H](C)[C@H]12,MVTKRVQRMMFAAAACIPLLLGSAPLYAQTSAVQQKLAALEKSSGGRLGVALIDTADNTQVLYRGDERFPMCSTSKVMAAAAVLKQSETQKQLLNQPVEIKPADLVNYNPIAEKHVNGTMTLAELSAAALQYSDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTEPTLNTAIPGDPRDTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGLPTSWTVGDKTGSGDYGTTNDIAVIWPQGRAPLVLVTYFTQPQQNAESRRDVLASAARIIAEGL,0.04,-1.3979400086720375,s^(-1),wildtype,SABIO,117del +train_WT_idx003735,train,kcat,esmc,5,WT,3735,1.14.16.1,Rattus norvegicus,l-tryptophan,CC(C)(O/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12)c1csc(=N)[nH]1)C(=O)[O-],MVTKRVQRMMFAAAACIPLLLGSAPLYAQTSAVQQKLAALEKSSGGRLGVALIDTADNTQVLYRGDERFPMCSTSKVMAAAAVLKQSETQKQLLNQPVEIKPADLVNYNPIAEKHVNGTMTLAELSAAALQYSDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTEPTLNTAIPGDPRDTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGLPTSWTVGDKTGSGDYGTTNDIAVIWPQGRAPLVLVTYFTQPQQNAESRRDVLASAARIIAEGL,360.0,2.5563025007672873,s^(-1),wildtype,SABIO,117del +train_WT_idx003736,train,kcat,esmc,5,WT,3736,1.14.16.2,Rattus norvegicus,6-methyltetrahydropterin,C[C@H]1[C@H](N=C(O)/C(=N\OC(C)(C)C(=O)O)c2csc(=N)[nH]2)C(=O)N1S(=O)(=O)O,MVTKRVQRMMFAAAACIPLLLGSAPLYAQTSAVQQKLAALEKSSGGRLGVALIDTADNTQVLYRGDERFPMCSTSKVMAAAAVLKQSETQKQLLNQPVEIKPADLVNYNPIAEKHVNGTMTLAELSAAALQYSDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTEPTLNTAIPGDPRDTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGLPTSWTVGDKTGSGDYGTTNDIAVIWPQGRAPLVLVTYFTQPQQNAESRRDVLASAARIIAEGL,360.0,2.5563025007672873,s^(-1),wildtype,SABIO, +train_WT_idx003737,train,kcat,esmc,5,WT,3737,1.14.16.2,Rattus norvegicus,6-methyltetrahydropterin,O=C(O)[C@H]1/C(=C/CO)O[C@@H]2CC(=O)N21,MVTKRVQRMMFAAAACIPLLLGSAPLYAQTSAVQQKLAALEKSSGGRLGVALIDTADNTQVLYRGDERFPMCSTSKVMAAAAVLKQSETQKQLLNQPVEIKPADLVNYNPIAEKHVNGTMTLAELSAAALQYSDNTAMNKLIAQLGGPGGVTAFARAIGDETFRLDRTEPTLNTAIPGDPRDTTTPRAMAQTLRQLTLGHALGETQRAQLVTWLKGNTTGAASIRAGLPTSWTVGDKTGSGDYGTTNDIAVIWPQGRAPLVLVTYFTQPQQNAESRRDVLASAARIIAEGL,360.0,2.5563025007672873,s^(-1),wildtype,SABIO, +train_WT_idx003738,train,kcat,esmc,5,WT,3738,1.14.16.2,Rattus norvegicus,l-tyrosine,CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](C(=O)O)c3ccsc3)C(=O)N2[C@H]1C(=O)O,MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGDCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGCMLKDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP,89.0,1.9493900066449128,s^(-1),wildtype,SABIO, +train_WT_idx003741,train,kcat,esmc,5,WT,3741,1.14.16.2,Rattus norvegicus,fe2+,CCN1CCN(C(O)=N[C@@H](C(O)=N[C@@H]2C(=O)N3C(C(=O)O)=C(CSc4nnnn4C)CS[C@H]23)c2ccc(O)cc2)C(=O)C1=O,MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGDCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGCMLKDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP,76.0,1.8808135922807914,s^(-1),wildtype,SABIO, +train_WT_idx003742,train,kcat,esmc,5,WT,3742,1.14.16.2,Rattus norvegicus,l-phenylalanine,CO/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(CSc3nc(=O)c(=O)[nH]n3C)CS[C@H]12)c1csc(=N)[nH]1,MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGDCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGCMLKDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP,53.0,1.7242758696007892,s^(-1),wildtype,SABIO, +train_WT_idx003743,train,kcat,esmc,5,WT,3743,1.14.16.4,Homo sapiens,l-tryptophan,C=CC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)/C(=N\OCC(=O)O)c3csc(=N)[nH]3)[C@H]2SC1,MKTVFILISMLFPVAVMAQKSVKISDDISITQLSDKVYTYVSLAEIEGWGMVPSNGMIVINNHQAALLDTPINDAQTEMLVNWVTDSLHAKVTTFIPNHWHGDCIGGLGYLQRKGVQSYANQMTIDLAKEKGLPVPEHGFTDSLTVSLDGMPLQCYYLGGGHATDNIVVWLPTENILFGGCMLKDNQATSIGNISDADVTAWPKTLDKVKAKFPSARYVVPGHGDYGGTELIEHTKQIVNQYIESTSKP,22.0,1.3424226808222062,s^(-1),wildtype,SABIO, +train_WT_idx003744,train,kcat,esmc,5,WT,3744,1.14.16.4,Homo sapiens,l-tryptophan,[Zn+2],MLKVISSLLVYMTASVMAVASPLAHSGEPSGEYPTVNEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEAEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSANVLYGGCAVHELSSTSAGNVADADLAEWPTSVERIQKHYPEAEVVIPGHGLPGGLDLLQHTANVVKAHKNRSVAE,418.0,2.621176281775035,s^(-1),wildtype,SABIO, +train_WT_idx003745,train,kcat,esmc,5,WT,3745,1.14.16.4,Homo sapiens,l-tryptophan,CC1(C)S[C@@H]2[C@H](N=C(O)Cc3ccccc3)C(=O)N2[C@H]1C(=O)O,MLKVISSLLFYMTASLMAVASPLAHSGESRGEYPTVSEIPVGEVRLYQIDDGVWSHIATHTFDGVVYPSNGLIVRDGDELLLIDTAWGTKNTVALLAEIEKQIGLPVTRSVSTHFHDDRVGGVDALRAAGVATYASPSTRRLAEAEGNEVPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSANVLYGGCAVLELSRTSAGNVADADLAEWPGSVERIQQHYPEAEVVIPGHGLPGGLDLLQHTANVVKAHTNRSVAE,757.0,2.8790958795000727,s^(-1),wildtype,SABIO, +train_WT_idx003746,train,kcat,esmc,5,WT,3746,1.14.16.4,Homo sapiens,l-tryptophan,CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O,MLKVISSLLVYMTASVMAVASPLAHSGEPSGEYPTVNEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEAEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSANVLYGGCAVHELSSTSAGNVADADLAEWPTSVERIQKHYPEAEVVIPGHGLPGGLDLLQHTANVVKAHKNRSVAE,307.0,2.4871383754771865,s^(-1),wildtype,SABIO, +train_WT_idx003749,train,kcat,esmc,5,WT,3749,1.14.16.4,Homo sapiens,l-tryptophan,CC(=O)OCC1=C(C(=O)O)N2C(=O)[C@@H](N=C(O)Cc3cccs3)[C@H]2SC1,MLKVISSLLFYMTASLMAVASPLAHSGESRGEYPTVSEIPVGEVRLYQIDDGVWSHIATHTFDGVVYPSNGLIVRDGDELLLIDTAWGTKNTVALLAEIEKQIGLPVTRSVSTHFHDDRVGGVDALRAAGVATYASPSTRRLAEAEGNEVPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSANVLYGGCAVLELSRTSAGNVADADLAEWPGSVERIQQHYPEAEVVIPGHGLPGGLDLLQHTANVVKAHTNRSVAE,656.0,2.8169038393756605,s^(-1),wildtype,BRENDA, +train_WT_idx003750,train,kcat,esmc,5,WT,3750,1.14.16.4,Homo 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clavuligerus,ampicillin,O=C(O)C1=C(/C=C/c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])CS[C@@H]2[C@H](N=C(O)Cc3cccs3)C(=O)N12,MELPNIMHPVAKLSTALAAALMLSGCMPGEIRPTIGQQMETGDQRFGDLVFRQLAPNVWQHTSYLDMPGFGAVASNGLIVRDGGRVLVVDTAWTDDQTAQILNWIKQEINLPVALAVVTHAHQDKMGGMDALHAAGIATYANALSNQLAPQEGMVAAQHSLTFAANGWVEPATAPNFGPLKVFYPGPGHTSDNITVGIDGTDIAFGGCLIKDSKAKSLGNLGDADTEHYAASARAFGAAFPKASMIVMSHSAPDSRAAITHTARMADKLR,33.166,1.520693096401003,s^(-1),wildtype,BRENDA, +train_WT_idx003805,train,kcat,esmc,5,WT,3805,1.14.20.1,Streptomyces clavuligerus,penicillin n,CC1(C)S[C@@H]2[C@H](N=C(O)[C@H](N)c3ccccc3)C(=O)N2[C@H]1C(=O)O,MELPNIMHPVAKLSTALAAALMLSGCMPGEIRPTIGQQMETGDQRFGDLVFRQLAPNVWQHTSYLDMPGFGAVASNGLIVRDGGRVLVVDTAWTDDQTAQILNWIKQEINLPVALAVVTHAHQDKMGGMDALHAAGIATYANALSNQLAPQEGMVAAQHSLTFAANGWVEPATAPNFGPLKVFYPGPGHTSDNITVGIDGTDIAFGGCLIKDSKAKSLGNLGDADTEHYAASARAFGAAFPKASMIVMSHSAPDSRAAITHTARMADKLR,458.3,2.6611498572447867,s^(-1),wildtype,SABIO, +train_WT_idx003807,train,kcat,esmc,5,WT,3807,1.14.99.1,Ovis aries,ethyl 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sapiens,arachidonate,CC(C)(O/N=C(\C(O)=N[C@@H]1C(=O)N2C(C(=O)O)=C(C[n+]3ccccc3)CS[C@H]12)c1csc(=N)[nH]1)C(=O)[O-],MELPNIMHPVAKLSTALAAALMLSGCMPGEIRPTIGQQMETGDQRFGDLVFRQLAPNVWQHTSYLDMPGFGAVASNGLIVRDGGRVLVVDTAWTDDQTAQILNWIKQEINLPVALAVVTHAHQDKMGGMDALHAAGIATYANALSNQLAPQEGMVAAQHSLTFAANGWVEPATAPNFGPLKVFYPGPGHTSDNITVGIDGTDIAFGGCLIKDSKAKSLGNLGDADTEHYAASARAFGAAFPKASMIVMSHSAPDSRAAITHTARMADKLR,71.6,1.8549130223078556,s^(-1),wildtype,SABIO, +train_WT_idx003810,train,kcat,esmc,5,WT,3810,1.14.99.1,Homo sapiens,arachidonate,N=C(N)NCCC[C@H](N)C(=O)O,MKPISIIGVPMDLGQTRRGVDMGPSAMRYAGVIERLERLHYDIEDLGDIPIGKAERLHEQGDSRLRNLKAVAEANEKLAAAVDQVVQRGRFPLVLGGDHSIAIGTLAGVAKHYERLGVIWYDAHGDVNTAETSPSGNIHGMPLAASLGFGHPALTQIGGYSPKIKPEHVVLIGVRSLDEGEKKFIREKGIKIYTMHEVDRLGMTRVMEETIAYLKERTDGVHLSLDLDGLDPSDAPGVGTPVIGGLTYRESHLAMEMLAEAQIITSAEFVEVNPILDERNKTASVAVALMGSLFGEKLM,1850.0,3.2671717284030137,s^(-1),wildtype,SABIO, +train_WT_idx003811,train,kcat,esmc,5,WT,3811,1.14.99.1,Homo 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aeolicus,fe2+,N=CN[C@@H](CCC(=O)O)C(=O)O,MSAIFAERALLPEGWARNVRFEISADGVLAEIRPDANADGAERLGGAVLPGMPNLHSHAFQRAMAGLAEVAGNPNDSFWTWRELMYRMVARLSPEQIEVIACQLYIEMLKAGYTAVAEFHYVHHDLDGRSYADPAELSLRISRAASAAGIGLTLLPVLYSHAGFGGQPASEGQRRFINGSEAYLELLQRLRAPLEAAGHSLGLCFHSLRAVTPQQIATVLAAGHDDLPVHIHIAEQQKEVDDCQAWSGRRPLQWLYENVAVDQRWCLVHATHADPAEVAAMARSGAVAGLCLSTEANLGDGIFPATDFLAQGGRLGIGSDSHVSLSVVEELRWLEYGQRLRDRKRNRLYRDDQPMIGRTLYDAALAGGAQALGQPIGSLAVGRRADLLVLDGNDPYLASAEGDALLNRWLFAGGDRQVRDVMVAGRWVVRDGRHAGEERSARAFVQVLGELLD,19.75,1.295567099962479,s^(-1),wildtype,SABIO, +train_WT_idx003824,train,kcat,esmc,5,WT,3824,1.17.1.4,Rhodobacter capsulatus,xanthine,CNC(=N)NCCC[C@H](N)C(=O)O,MASLGHPATFGRATHVVVRALPESLAQQALRRTKGDEVDFARAERQHQLYVGVLGSKLGLQVVQLPADESLPDCVFVEDVAVVCEETALITRPGAPSRRKEADMMKEALEKLQLNIVEMKDENATLDGGDVLFTGREFFVGLSKRTNQRGAEILADTFKDYAVSTVPVVDALHLKSFCSMAGPNLIAIGSSESAQKALKIMQQMSDHRYDKLTVPDDTAANCIYLNIPSKGHVLLHRTPEEYPESAKVYEKLKDHMLIPVSNSELEKVDGLLTCSSVLINKKVDS,0.27,-0.5686362358410126,s^(-1),wildtype,SABIO, 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acetobutylicum,nadh,CNC(=N)NCCC[C@H](N)C(=O)O,MSTEKTKLGVHSEAGKLRKVMVCSPGLAHQRLTPSNCDELLFDDVIWVNQAKRDHFDFVTKMRERGIDVLEMHNLLTETIQNPEALKWILDRKITADSVGLGLTSELRSWLESLEPRKLAEYLIGGVAADDLPASEGANILKMYREYLGHSSFLLPPLPNTQFTRDTTCWIYGGVTLNPMYWPARRQETLLTTAIYKFHPEFANAEFEIWYGDPDKDHGSSTLEGGDVMPIGNGVVLIGMGERSSRQAIGQVAQSLFAKGAAERVIVAGLPKSRAAMHLDTVFSFCDRDLVTVFPEVVKEIVPFSLRPDPSSPYGMNIRREEKTFLEVVAESLGLKKLRVVETGGNSFAAEREQWDDGNNVVCLEPGVVVGYDRNTYTNTLLRKAGVEVITISASELGRGRGGGHCMTCPIVRDPIDY,0.01,-2.0,s^(-1),wildtype,SABIO, +train_WT_idx003828,train,kcat,esmc,5,WT,3828,1.18.1.2,Spinacia oleracea,nadph,N=C(N)NCCCC(=O)O,MDKNLHQPLGGNEMPRFGGIATMMRLPHVQSPAELDALDAAFVGVPLDIGTSLRSGTRFGPREIRAESVMIRPYNMATGAAPFDSLNVADIGDVAINTFNLLEAVRIIEQEYDRILGHGILPLTLGGDHTITLPILRAIKKKHGKVGLVHVDAHADVNDHMFGEKIAHGTTFRRAVEEDLLDCDRVVQIGLRAQGYTAEDFNWSRKQGFRVVQAEECWHKSLEPLMAEVREKVGGGPVYLSFDIDGIDPAWAPGTGTPEIGGLTTIQAMEIIRGCQGLDLIGCDLVEVSPPYDTTGNTSLLGANLLYEMLCVLPGVVRR,1012.0,3.0051805125037805,s^(-1),wildtype,SABIO, 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oleracea,dibromothymoquinone,N=C(O)NC(NC(=N)O)C(=O)[O-],MSSATASNTFFLHSCFLLFCLLSAPSCVSMFSGIETGDLEKRDDLFPQILRDEAVARLYELGKVSDASGYLERTFLSPASMRAINLIRKWMEDAGLRTWVDQMGNVHGRVDGANANAEALLIGSHMDTVVDAGMFDGSLGIVSAISALKAMHVNGKLQKLKRPVEVIAFSDEEGVRFQTTFLGSGAIAGILPGTTLEISDKREVMIKDFLKENSIDITEESLLKLKYDPKSVWGYVEVHIEQGPVLEQVGFPLGVVKGIAGQTRLKVTVRGSQGHAGTVPMSMRQDPMAAAAEQIVVLESLCKHPEEYLSYDGHCSDSTVKSLSTSLVCTVGEISTWPSASNVIPGQVTYTVDIRAIDDLGREAVIYDLSKQIYQICDKRSVSCIIEHKHDAGAVICDSDLSSQLKSAAYSALKKMEGDIQDEVPTLMSGAGHDAMAISHLTKVGMLFVRCRGGISHSPQEHVLDNDVWAASLATLSFLENLS,34.0,1.5314789170422551,s^(-1),wildtype,SABIO, +train_WT_idx003831,train,kcat,esmc,5,WT,3831,1.18.1.2,Bacillus subtilis,nadph,N=C(O)NC(NC(=N)O)C(=O)[O-],MALLLSYPRRHPSIHLLILSAYALFLLPILDGLELGGDGLYREILRDETVLRLKELGKISDGEGYLERTFLSPASIRASAVIISWMKDAGLTTWIDQMGNIHGRFEPTNSTKEALLIGSHMDTVIDAGMYDGALGIISAISALKVLKVTGRLQRLTRPVEVIAFSDEEGVRFQTTFLGSAAVAGTLPESILQVSDKSGTTVQDVLKLNSLEGTANALGEVRYSPESVGSYVEVHIEQGPVLEALRYPLGVVKGIAGQTRLKVIINGSQGHAGTVPMKLRRDPMVAAAELVLTLETLCKEPNKFLTYDEECGCFTEESLAGLVCTVGELLTWPSASNVIPGQVNFTVDIRAMDDKVRETIVTSFSRLVLQRCDDRLVDCAVEQKHAAAATPCDAELTSRLERATRSTISSMAAGVRRAGGETPVLMSGAGHDAMAMARLTKVGMLFVRCRGGVSHSPEESVMDDDVWAAGLALVNFIDQNAVDAAAATAAES,78.0,1.8920946026904804,s^(-1),wildtype,SABIO, +train_WT_idx003832,train,kcat,esmc,5,WT,3832,1.18.1.2,Bacillus subtilis,nadph,NC(=O)c1ncn([C@@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)c1N=CO,MAPGQLALFSVSDKTGLVEFARNLTALGLNLVASGGTAKALRDAGLAVRDVSELTGFPEMLGGRVKTLHPAVHAGILARNIPEDNADMARLDFNLIRVVACNLYPFVKTVASPGVTVEEAVEQIDIGGVTLLRAAAKNHARVTVVCEPEDYVVVSTEMQSSESKDTSLETRRQLALKAFTHTAQYDEAISDYFRKQYSKGVSQMPLRYGMNPHQTPAQLYTLQPKLPITVLNGAPGFINLCDALNAWQLVKELKEALGIPAAASFKHVSPAGAAVGIPLSEDEAKVCMVYDLYKTLTPISAAYARARGADRMSSFGDFVALSDVCDVPTAKIISREVSDGIIAPGYEEEALTILSKKKNGNYCVLQMDQSYKPDENEVRTLFGLHLSQKRNNGVVDKSLFSNVVTKNKDLPESALRDLIVATIAVKYTQSNSVCYAKNGQVIGIGAGQQSRIHCTRLAGDKANYWWLRHHPQVLSMKFKTGVKRAEISNAIDQYVTGTIGEDEDLIKWKALFEEVPELLTEAEKKEWVEKLTEVSISSDAFFPFRDNVDRAKRSGVAYIAAPSGSAADKVVIEACDELGIILAHTNLRLFHH,8.6,0.9344984512435677,s^(-1),wildtype,SABIO, +train_WT_idx003833,train,kcat,esmc,5,WT,3833,1.18.1.2,Bacillus subtilis,nadph,N=c1nc(O)c2nc(C=O)cnc2[nH]1,MSYSFMSPPNAARFVLSNATVPAVTVVGFTGPSSEGLMKADIVVADGLIKDILPAGTAPAELAKADMRDGMVWPTFADMHTHLDKGHIWERRANPDGSFMGALDAVRSDREANWSAADVRKRMEFSLRAAYAHGTSLIRTHLDSLAPQHRISFEVFSEVREAWKDKIALQAVALFPLDFMVDDAFFADLTTVVREAGGLLGGVTQMNPDIDAQLDKLIRAAAANGLDIDLHVDETEDREVLTLKAIAAAVLRNGFTGKVTAGHCCSLARQDENVAAATIDLVAKAGISIVALPMCNMYLQDRHPGRTPRWRGVTLLHELAAAGVPTAVASDNTRDPFYAYGDLDPVEVFREAVRILHLDHPLDTAARVVTTSPASILGRPDIGRIAVGGPADLVLFSARRWSEFLSRPQSDRVVLRKGKVIDRSLPDYRELDTVIGA,64.0,1.806179973983887,s^(-1),wildtype,BRENDA, +train_WT_idx003834,train,kcat,esmc,5,WT,3834,1.18.1.2,Bacillus subtilis,nadph,N=c1nc(O)c2nc(CNc3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc3)cnc2[nH]1,MSYSFMSPPNAARFVLSNATVPAVTVVGFTGPSSEGLMKADIVVADGLIKDILPAGTAPAELAKADMRDGMVWPTFADMHTHLDKGHIWERRANPDGSFMGALDAVRSDREANWSAADVRKRMEFSLRAAYAHGTSLIRTHLDSLAPQHRISFEVFSEVREAWKDKIALQAVALFPLDFMVDDAFFADLTTVVREAGGLLGGVTQMNPDIDAQLDKLIRAAAANGLDIDLHVDETEDREVLTLKAIAAAVLRNGFTGKVTAGHCCSLARQDENVAAATIDLVAKAGISIVALPMCNMYLQDRHPGRTPRWRGVTLLHELAAAGVPTAVASDNTRDPFYAYGDLDPVEVFREAVRILHLDHPLDTAARVVTTSPASILGRPDIGRIAVGGPADLVLFSARRWSEFLSRPQSDRVVLRKGKVIDRSLPDYRELDTVIGA,6.4,0.8061799739838872,s^(-1),wildtype,BRENDA, +train_WT_idx003835,train,kcat,esmc,5,WT,3835,1.18.1.2,Zea mays,nadph,N=c1nc(O)c2[nH]c(=O)cnc2[nH]1,MSYSFMSPPNAARFVLSNATVPAVTVVGFTGPSSEGLMKADIVVADGLIKDILPAGTAPAELAKADMRDGMVWPTFADMHTHLDKGHIWERRANPDGSFMGALDAVRSDREANWSAADVRKRMEFSLRAAYAHGTSLIRTHLDSLAPQHRISFEVFSEVREAWKDKIALQAVALFPLDFMVDDAFFADLTTVVREAGGLLGGVTQMNPDIDAQLDKLIRAAAANGLDIDLHVDETEDREVLTLKAIAAAVLRNGFTGKVTAGHCCSLARQDENVAAATIDLVAKAGISIVALPMCNMYLQDRHPGRTPRWRGVTLLHELAAAGVPTAVASDNTRDPFYAYGDLDPVEVFREAVRILHLDHPLDTAARVVTTSPASILGRPDIGRIAVGGPADLVLFSARRWSEFLSRPQSDRVVLRKGKVIDRSLPDYRELDTVIGA,0.46,-0.3372421683184259,s^(-1),wildtype,SABIO, +train_WT_idx003836,train,kcat,esmc,5,WT,3836,1.18.1.2,Zea mays,nadph,N=c1nc(O)c2c([nH]1)NCC([C@H](O)[C@H](O)CO)=N2,MSYSFMSPPNAARFVLSNATVPAVTVVGFTGPSSEGLMKADIVVADGLIKDILPAGTAPAELAKADMRDGMVWPTFADMHTHLDKGHIWERRANPDGSFMGALDAVRSDREANWSAADVRKRMEFSLRAAYAHGTSLIRTHLDSLAPQHRISFEVFSEVREAWKDKIALQAVALFPLDFMVDDAFFADLTTVVREAGGLLGGVTQMNPDIDAQLDKLIRAAAANGLDIDLHVDETEDREVLTLKAIAAAVLRNGFTGKVTAGHCCSLARQDENVAAATIDLVAKAGISIVALPMCNMYLQDRHPGRTPRWRGVTLLHELAAAGVPTAVASDNTRDPFYAYGDLDPVEVFREAVRILHLDHPLDTAARVVTTSPASILGRPDIGRIAVGGPADLVLFSARRWSEFLSRPQSDRVVLRKGKVIDRSLPDYRELDTVIGA,0.036,-1.4436974992327127,s^(-1),wildtype,SABIO, +train_WT_idx003837,train,kcat,esmc,5,WT,3837,1.18.1.2,Zea mays,nadph,N=c1nc(O)c2ncc(O)nc2[nH]1,MTTYDTQPSTLIRNAAAIMTGGRGTADDPSRVPGPDIRIVGDTIDAIGALAPRPGETIVDATDCVIYPAWVNTHHHLFQSLLKGEPAGLDATLTPWLAATPYRFRALFDERRFRLAARIGLIELARSGCATVADHNYVYYPGMPFDSSAILFEEAEKLGLRFVLLRGGATQTRQLEADLPTALRPETLDAYVADIERLAARYHDASPRAMRRVVMAPTTVLYSISPREMRETAAVARRLGLRMHSHLSETVGYQDSAYSMYGKSPVAFCGEHDWLGSDVWYAHLVKVDADEIALLAQTGTGVAHCPQSNGRLGSGICPVREMADAGVPVSIGVDGAASNEAADMISEVHMTWLAQRARLGMLAQPAYRGGSFEGGAGAASIAEVIHWGTAGGARVMGLDEVGKVAVGYAADIAVYRLDDPRYFGLHDPAIGPVASGGRPSVMALFSAGKRVVVDDLIEGVDIKELGGEARRVVRELLREVVV,1.05,0.021189299069938092,s^(-1),wildtype,SABIO, +train_WT_idx003839,train,kcat,esmc,5,WT,3839,1.18.1.2,Zea mays,nadph,N=c1nc(O)c2nc[nH]c2[nH]1,MCAAQMPPLAHIFRGTFVHSTWTCPMEVLRDHLLGVSDSGKIVFLEEASQQEKLAKEWCFKPCEIRELSHHEFFMPGLVDTHIHASQYSFAGSSIDLPLLEWLTKYTFPAEHRFQNIDFAEEVYTRVVRRTLKNGTTTACYFATIHTDSSLLLADITDKFGQRAFVGKVCMDLNDTFPEYKETTEESIKETERFVSEMLQKNYSRVKPIVTPRFSLSCSETLMGELGNIAKTRDLHIQSHISENRDEVEAVKNLYPSYKNYTSVYDKNNLLTNKTVMAHGCYLSAEELNVFHERGASIAHCPNSNLSLSSGFLNVLEVLKHEVKIGLGTDVAGGYSYSMLDAIRRAVMVSNILLINKVNEKSLTLKEVFRLATLGGSQALGLDGEIGNFEVGKEFDAILINPKASDSPIDLFYGDFFGDISEAVIQKFLYLGDDRNIEEVYVGGKQVVPFSSSV,17.4,1.2405492482825997,s^(-1),wildtype,SABIO, +train_WT_idx003842,train,kcat,esmc,5,WT,3842,1.18.1.2,Zea mays,iodonitrotetrazolium,Nc1ncnc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O,MIIGNCLILKDFSSEPFWGAVEIENGTIKRVLQGEVKVDLDLSGKLVMPALFNTHTHAPMTLLRGVAEDLSFEEWLFSKVLPIEDRLTEKMAYYGTILAQMEMARHGIAGFVDMYFHEEWIAKAVRDFGMRALLTRGLVDSNGDDGGRLEENLKLYNEWNGFEGRIFVGFGPHSPYLCSEEYLKRVFDTAKSLNAPVTIHLYETSKEEYDLEDILNIGLKEVKTIAAHCVHLPERYFGVLKDIPFFVSHNPASNLKLGNGIAPVQRMIEHGMKVTLGTDGAASNNSLNLFFEMRLASLLQKAQNPRNLDVNTCLKMVTYDGAQAMGFKSGKIEEGWNADLVVIDLDLPEMFPVQNIKNHLVHAFSGEVFATMVAGKWIYFDGEYPTIDSEEVKRELARIEKELYSS,2.3,0.36172783601759284,s^(-1),wildtype,SABIO, +train_WT_idx003844,train,kcat,esmc,5,WT,3844,1.18.1.2,Plasmodium falciparum,nadph,CSC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O,MNCKNMDTSYEIINYLTKDELDIDLSCMDKKERYKIWKRLPKCELHCHLDVCFSVDFFLNVIRKYNIQPNMSDEEIIDYYLFSKPGKSLDEFVEKALRLTDIYIDYTVVEDLAKHAVFNKYKEGVVLMEFRYSPSFMSFKHNLDKDLIHEAIVKGLNEAVALLEYKIQVGLLCTGDGGLSHERMKEAAEFCIKHKKDFVGYDHAGHEVDLKPFKDIFDNIREEGISLSVHAGEDVSIPNLNSLYTAINLLHVKRIGHGIRVSESQELIDLVKEKDILLEVCPISNVLLNNVKSMDTHPIRMLYDAGVKVSVNSDDPGMFLTNITDNYEELYTHLNFTLADFMKMNLWAVQKSFVDPDIKNKIISKYF,13.92,1.1436392352745433,s^(-1),wildtype,SABIO, +train_WT_idx003846,train,kcat,esmc,5,WT,3846,1.2.1.10,Burkholderia xenovorans LB400,acetaldehyde,CCN=c1nc(O)[nH]c(=NC(C)C)[nH]1,MTTTLYTGFHQLVTGDVAGTVLNGVDILVRDGEIIGLGPDLPRTLAPIGVGQEQGVEVVNCRGLTAYPGLINTHHHFFQAFVRNLAPLDWTQLDVLAWLRKIYPVFALVDEDCIYHSTVVSMAELIKHGCTTAFDHQYNYSRRGGPFLVDRQFDAANLLGLRFHAGRGCITLPMAEGSTIPDAMRESTDTFLADCERLVSRFHDPRPFAMQRVVVAPSSPVIAYPETFVESARLARHLGVSLHTHLGEGETPAMVARFGERSLDWCENRGFVGPDVWLAHGWEFTAADIARLAATGTGVAHCPAPVFLVGAEVTDIPAMAAAGVRVGFGVDGHASNDSSNLAECIRLAYLLQCLKASERQHPVPAPYDFLRMATQGGADCLNRPDLGALAVGRAADFFAVDLNRIEYIGANHDPRSLPAKVGFSGPVDMTVINGKVVWRNGEFPGLDEMELARAADGVFRRVIYGDPLVAALRRGTGVTPC,3.2,0.505149978319906,s^(-1),wildtype,SABIO, +train_WT_idx003848,train,kcat,esmc,5,WT,3848,1.2.1.10,Burkholderia xenovorans LB400,coenzyme a,O=P([O-])([O-])OP(=O)([O-])[O-],MDLSRIPAQPKAGLINVLIEIPAGSKNKYEFDKDMNCFALDRVLYSSVQYPYDYGFIPNTLADDGDPLDGMVIMDQPTFPGCVITARPIGMLEMIDGGDRDEKILCVPAKDPRYTYVKSINDLAGHRLDEIAEFFRSYKNLEKKVTEILGWKDVDAVLPLVEECVKNYK,916.0,2.9618954736678504,s^(-1),wildtype,SABIO, +train_WT_idx003849,train,kcat,esmc,5,WT,3849,1.2.1.10,Burkholderia xenovorans LB400,coenzyme a,[Mg+2],MDLSRIPAQPKAGLINVLIEIPAGSKNKYEFDKDMNCFALDRVLYSSVQYPYDYGFIPNTLADDGDPLDGMVIMDQPTFPGCVITARPIGMLEMIDGGDRDEKILCVPAKDPRYTYVKSINDLAGHRLDEIAEFFRSYKNLEKKVTEILGWKDVDAVLPLVEECVKNYK,916.0,2.9618954736678504,s^(-1),wildtype,SABIO, +train_WT_idx003850,train,kcat,esmc,5,WT,3850,1.2.1.10,Burkholderia xenovorans LB400,nad+,O=P([O-])([O-])OP(=O)([O-])[O-],MDLSRIPAQPKPGVINILIEIAGGSQNKYEFDKDLEAFALDRVLYSSVKYPYDYGFVPNTLADDGDPLDGMVIIDEPTFPGCVIAARPIGFLEMIDGGDRDEKILAVPDKDPRYAHVKSLNDVAPHRLDEIAEFFRSYKNLEKKVTQILGWQDVDQVKALVDQSIKAYK,850.0,2.929418925714293,s^(-1),wildtype,SABIO, +train_WT_idx003851,train,kcat,esmc,5,WT,3851,1.2.1.10,Burkholderia xenovorans LB400,nad+,O=P([O-])([O-])OP(=O)([O-])[O-],MDLSRIPPQPKAGILNVLIEIPAGSKNKYEFDKDLNAFALDRVLYSSVQYPYDYGFVPITNNLADDGDPLDGMVIMVPPTFPGVATARPIGMLQMVDGGDRDEKFLCVPAKDPRYTYVKSANDLAGHRLDEIFEFFRSYKNLFKKPTEFFGWKGDVAGLPLVEECVKNYYKTYCKNDHGK,850.0,2.929418925714293,s^(-1),wildtype,SABIO, +train_WT_idx003854,train,kcat,esmc,5,WT,3854,1.2.1.10,Burkholderia xenovorans,coenzyme a,O=P([O-])([O-])OP(=O)([O-])[O-],XYAFGINGTXRI,204.5,2.3106933123433606,s^(-1),wildtype,SABIO, +train_WT_idx003855,train,kcat,esmc,5,WT,3855,1.2.1.10,Burkholderia xenovorans,coenzyme a,O=P([O-])([O-])OP(=O)([O-])[O-],MDTKLGLVEEEAAN,280.0,2.4471580313422194,s^(-1),wildtype,SABIO, +train_WT_idx003856,train,kcat,esmc,5,WT,3856,1.2.1.10,Burkholderia xenovorans,coenzyme a,O=P([O-])([O-])OP(=O)([O-])[O-],GGIAEMSGAEPDVRRITDRLDECGNSTKAFTKGFAVGSAALAGYLLFSSFMEEMSAQLPGKMEFRTVDLAKPEVFTAGLLGAAVVFLFASLAMTAVGRAAQQVVGEVRRQFREHPGIMSGTEKPEYERCVALVATAALRQMVLPGLLPVLAPILIGVVFREIGTLTAQPLLGLECAAGLLMVATITGVLMALFMNNAGGAWDNA,184.5,2.2659963704950794,s^(-1),wildtype,SABIO, +train_WT_idx003857,train,kcat,esmc,5,WT,3857,1.2.1.11,Haemophilus influenzae,l-aspartate 4-semialdehyde,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@@H](O)[C@@H](O)[C@@H](O)C=O)[C@@H](O)[C@H]1O,MGRVYYGGVERTYLYRGRILNLALEGRYEIVEHKPAVAVIALREGRMLFVRQMRPAVGLAPLEIPAGLIEPGEDPLEAARRELAEETGLSGDLTYLFSYFVSPGFTDEKTHVFLAENLKEVEAHPDEDEAIEVVWMRPEEALERHQRGEVEFSATGLVGVLYYHAFLRGR,8.0,0.9030899869919435,s^(-1),wildtype,SABIO, +train_WT_idx003858,train,kcat,esmc,5,WT,3858,1.2.1.11,Haemophilus influenzae,phosphate,[F-],MGRVYYGGVERTYLYRGRILNLALEGRYEIVEHKPAVAVIALREGRMLFVRQMRPAVGLAPLEIPAGLIEPGEDPLEAARRELAEETGLSGDLTYLFSYFVSPGFTDEKTHVFLAENLKEVEAHPDEDEAIEVVWMRPEEALERHQRGEVEFSATGLVGVLYYHAFLRGR,10.65,1.0273496077747566,s^(-1),wildtype,SABIO, +train_WT_idx003859,train,kcat,esmc,5,WT,3859,1.2.1.11,Haemophilus influenzae,phosphate,[Mg+2],MGRVYYGGVERTYLYRGRILNLALEGRYEIVEHKPAVAVIALREGRMLFVRQMRPAVGLAPLEIPAGLIEPGEDPLEAARRELAEETGLSGDLTYLFSYFVSPGFTDEKTHVFLAENLKEVEAHPDEDEAIEVVWMRPEEALERHQRGEVEFSATGLVGVLYYHAFLRGR,7.34,0.8656960599160706,s^(-1),wildtype,SABIO, +train_WT_idx003860,train,kcat,esmc,5,WT,3860,1.2.1.11,Haemophilus influenzae,nadp+,[Mg+2],MSASSSSTNPMSREDATTLLPSVQDKYGGVMTEMTHPMDPSLFSTLLRSSLSTWTLQGKKGVWIKLPKQLIGLAETAVKEGFWFHHAEKDYLMLVYWIPKEDDTLPANASHRVGIGAFVINHNKEVLVVQEKTGRFQGQGIWKFPTGVVNEGEDIHDGSVREVKEETGVDTEFDQILAFRQTHKAFFGKSDLFFVCMLKPLSLEINAQESEIEAAQWMPWEEYINQPFVQNYELLRYMTDICSAKTNGDYEGFTPLRVSAPDQQGNLYYNTRDLHSRN,0.12,-0.9208187539523752,s^(-1),wildtype,SABIO, +train_WT_idx003862,train,kcat,esmc,5,WT,3862,1.2.1.11,Pseudomonas aeruginosa,phosphate,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MPIVVTQAHIDRVGIAADLLDASPVSLQVLGRPTAINTVVIKTYIAAVMELASKQGGSLAGVDIRPSVLLKDTAIFTKPKAKSADVESDVDVLDTGIYSVPGLARKPVTHRWPSEGIYSGVTALMGATGSGKSITLNEKLRPDVLIRWGEVAEAYDELDTAVHISTLDEMLIVCIGLGALGFNVAVDSVRPLLFRLKGAASAGGIVAVFYSLLTDISNLFTQYDCSVVMVVNPMVDAEKIEYVFGQVMASTVGAILCADGNVSRTMFRTNKGRIFNGAAPLAADTHMPSMDRPTSMKALDHTSIASVAPLERGSVDTDDRNSAPRRGANFSL,0.46,-0.3372421683184259,s^(-1),wildtype,SABIO, +train_WT_idx003863,train,kcat,esmc,5,WT,3863,1.2.1.11,Vibrio cholerae,phosphate,[Mn+2],MADKPDPSSPADGPEPLFSFGVIADIQYADLEDGYNFQRSRRRYYRHSLVHLQGAIEDWNKESSMPCCVLQLGDIIDGYNAQYKVSEKSLELVMNTFQMLKVPVHHTWGNHEFYNFSRDYLANSKLNSKFLEDQIPQHPETTPSENYYAYHFVPFPKFRFILLDSYDLSVLGIDQFSPKYEQCMKILREHNPNVELNSPQGLSEPQYVQFNGGFSQEQLNWLNEVLTFSDANQEKVVIVSHLPIYPEASDSVCLAWNYVDALSIIWSHQCVVCFLAGHTHDGGYSEDPFGVHHVNLEGVIETAPDSQAFGTVHVYPDKMLLKGRGRVPDRIMNYKRE,29.4,1.4683473304121573,s^(-1),wildtype,SABIO, +train_WT_idx003864,train,kcat,esmc,5,WT,3864,1.2.1.11,Vibrio cholerae,nadp+,[Mg+2],MGKLFEEKTIKTEQIFSGRVVKLQVDDVELPNGQTSKREIVRHPGAVAVIAITNENKIVMVEQYRKPLEKSIVEIPAGKLEKGEDPRVTALRELEEETGYECEQMEWLISFATSPGFADEIIHLYVAKGLSKKENAAGLDEDEFVDLIELTLDEALQYIKEKRIYDSKTVIAVQYLQLQEALKHK,3.9,0.5910646070264992,s^(-1),wildtype,SABIO, +train_WT_idx003867,train,kcat,esmc,5,WT,3867,1.2.1.11,Escherichia coli,l-aspartate 4-semialdehyde,N=C(O)C1=CN([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C=CC1,MSLYCRTFFRRKSFGCYRLLSTYVTKARYLFELKEDEEACRKAQKTGVFYLFHDLDPLLQASGHRYLVPRLSRAELEGLLGKFGQDSQRIEDSVLVGCSEQQEAWFALDLGLKSASSSRASLPKSEMEAELGGSFIKLRQALFQLNSVDSSLLFTAQALLRWHDGHQFCSKSGQPTQKNVAGSKRVCPSSKIIYYPQMAPVVITLVSDGARCLLARQSSFPKGLYSALAGFCDIGESVEETVHREVAEEVGLEVENIQYSASQHWPFPNSSLMIACHATVKPGHTEIQVNLKELEAAAWFSLDEVTTALRRKGSLALQPSEASPLLLPPKLAIAHHLIKKWVETRSCSSLAA,7.0,0.8450980400142568,s^(-1),wildtype,SABIO, +train_WT_idx003868,train,kcat,esmc,5,WT,3868,1.2.1.11,Mycobacterium tuberculosis,l-aspartate 4-semialdehyde,[Mg+2],MAQGLIEVERKFAPGPDTEERLQELGATLEHRVTFRDTYYDTSELSLMLSDHWLRQREGSGWELKCPGVTGVSGPHNEYVEVTSEAAIVAQLFELLGSGEQKPAGVAAVLGSLKLQEVASFITTRSSWKLALSGAHGQEPQLTIDLDSADFGYAVGEVEAMVHEKAEVPAALEKIITVSSMLGVPAQEEAPAKLMVYLQRFRPLDYQRLLEAASSGEATGDSAS,23.0,1.3617278360175928,s^(-1),wildtype,SABIO, +train_WT_idx003869,train,kcat,esmc,5,WT,3869,1.2.1.11,Mycobacterium 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cerevisiae,d-glyceraldehyde 3-phosphate,O=c1nc(O)ccn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O1,MIVVLVDPRRPALVPVDAVEFLTGDVQYTEEMPVKVPWSLPSARPAYDGEDAPVLLSSDPEHPVVKARLAAGDRLIAAPEPQPGERLVDAVALMDKLRTSGPWESEQTHDSLRRYLLEETYELFDAVRSGNADELREELGDVLLQVLFHARIAEDAPHHPFSIDDVADALVRKLGNRVPAVLAGESISLDEQLAQWEERKAQEKKVKARASSMDDVPTGQPALALAQKVLARVSQAGLPAELIPASLTSVSVSADTDSENELRTAVLEFMDTVREVEAAVAAGRRGEDVPEELDVAPLGVISEDEWRAYWPGAESSASEAEPEE,1.283333,0.10833936198506208,s^(-1),wildtype,SABIO, +train_WT_idx003904,train,kcat,esmc,5,WT,3904,1.2.1.12,Saccharomyces cerevisiae,nad+,O=P(O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(O)ncnc32)C[C@@H]1O,MAASLVGKKIVFVTGNAKKLEEVVQILGDKFPCTLVAQKIDLPEYQGEPDEISIQKCQEAVRQVQGPVLVEDTCLCFNALGGLPGPYIKWFLEKLKPEGLHQLLAGFEDKSAYALCTFALSTGDPSQPVRLFRGRTSGRIVAPRGCQDFGWDPCFQPDGYEQTYAEMPKAEKNAVSHRFRALLELQEYFGSLAA,360.0,2.5563025007672873,s^(-1),wildtype,SABIO, +train_WT_idx003905,train,kcat,esmc,5,WT,3905,1.2.1.12,Saccharomyces 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+train_WT_idx003906,train,kcat,esmc,5,WT,3906,1.2.1.12,Saccharomyces cerevisiae,nad+,O=c1nc(O)ccn1[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MERDGDQAGHGPRHGSAGNGRELESPAAASLLAPMDLGEEPLEKAERARPAKDPNTYKVLSLVLSVCVLTTILGCIFGLKPSCAKEVKSCKGRCFERTFSNCRCDAACVSLGNCCLDFQETCVEPTHIWTCNKFRCGEKRLSRFVCSCADDCKTHNDCCINYSSVCQDKKSWVEETCESIDTPECPAEFESPPTLLFSLDGFRAEYLHTWGGLLPVISKLKNCGTYTKNMRPMYPTKTFPNHYSIVTGLYPESHGIIDNKMYDPKMNASFSLKSKEKFNPLWYKGQPIWVTANHQEVKSGTYFWPGSDVEIDGILPDIYKVYNGSVPFEERILAVLEWLQLPSHERPHFYTLYLEEPDSSGHSHGPVSSEVIKALQKVDRLVGMLMDGLKDLGLDKCLNLILISDHGMEQGSCKKYVYLNKYLGDVNNVKVVYGPAARLRPTDVPETYYSFNYEALAKNLSCREPNQHFRPYLKPFLPKRLHFAKSDRIEPLTFYLDPQWQLALNPSERKYCGSGFHGSDNLFSNMQALFIGYGPAFKHGAEVDSFENIEVYNLMCDLLGLIPAPNNGSHGSLNHLLKKPIYNPSHPKEEGFLSQCPIKSTSNDLGCTCDPWIVPIKDFEKQLNLTTEDVDDIYHMTVPYGRPRILLKQHHVCLLQQQQFLTGYSLDLLMPLWASYTFLRNDQFSRDDFSNCLYQDLRIPLSPVHKCSYYKSNSKLSYGFLTPPRLNRVSNHIYSEALLTSNIVPMYQSFQVIWHYLHDTLLQRYAHERNGINVVSGPVFDFDYDGRYDSLEILKQNSRVIRSQEILIPTHFFIVLTSCKQLSETPLECSALESSAYILPHRPDNIESCTHGKRESSWVEELLTLHRARVTDVELITGLSFYQDRQESVSELLRLKTHLPIFSQED,200.0,2.3010299956639813,s^(-1),wildtype,SABIO, +train_WT_idx003907,train,kcat,esmc,5,WT,3907,1.2.1.12,Saccharomyces cerevisiae,3-phospho-d-glyceroyl phosphate,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MERDGDQAGHGPRHGSAGNGRELESPAAASLLAPMDLGEEPLEKAERARPAKDPNTYKVLSLVLSVCVLTTILGCIFGLKPSCAKEVKSCKGRCFERTFSNCRCDAACVSLGNCCLDFQETCVEPTHIWTCNKFRCGEKRLSRFVCSCADDCKTHNDCCINYSSVCQDKKSWVEETCESIDTPECPAEFESPPTLLFSLDGFRAEYLHTWGGLLPVISKLKNCGTYTKNMRPMYPTKTFPNHYSIVTGLYPESHGIIDNKMYDPKMNASFSLKSKEKFNPLWYKGQPIWVTANHQEVKSGTYFWPGSDVEIDGILPDIYKVYNGSVPFEERILAVLEWLQLPSHERPHFYTLYLEEPDSSGHSHGPVSSEVIKALQKVDRLVGMLMDGLKDLGLDKCLNLILISDHGMEQGSCKKYVYLNKYLGDVNNVKVVYGPAARLRPTDVPETYYSFNYEALAKNLSCREPNQHFRPYLKPFLPKRLHFAKSDRIEPLTFYLDPQWQLALNPSERKYCGSGFHGSDNLFSNMQALFIGYGPAFKHGAEVDSFENIEVYNLMCDLLGLIPAPNNGSHGSLNHLLKKPIYNPSHPKEEGFLSQCPIKSTSNDLGCTCDPWIVPIKDFEKQLNLTTEDVDDIYHMTVPYGRPRILLKQHHVCLLQQQQFLTGYSLDLLMPLWASYTFLRNDQFSRDDFSNCLYQDLRIPLSPVHKCSYYKSNSKLSYGFLTPPRLNRVSNHIYSEALLTSNIVPMYQSFQVIWHYLHDTLLQRYAHERNGINVVSGPVFDFDYDGRYDSLEILKQNSRVIRSQEILIPTHFFIVLTSCKQLSETPLECSALESSAYILPHRPDNIESCTHGKRESSWVEELLTLHRARVTDVELITGLSFYQDRQESVSELLRLKTHLPIFSQED,820.0,2.9138138523837167,s^(-1),wildtype,SABIO, +train_WT_idx003908,train,kcat,esmc,5,WT,3908,1.2.1.12,Oryza sativa,nad+,N=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(O)n1,MERDGDQAGHGPRHGSAGNGRELESPAAASLLAPMDLGEEPLEKAERARPAKDPNTYKVLSLVLSVCVLTTILGCIFGLKPSCAKEVKSCKGRCFERTFSNCRCDAACVSLGNCCLDFQETCVEPTHIWTCNKFRCGEKRLSRFVCSCADDCKTHNDCCINYSSVCQDKKSWVEETCESIDTPECPAEFESPPTLLFSLDGFRAEYLHTWGGLLPVISKLKNCGTYTKNMRPMYPTKTFPNHYSIVTGLYPESHGIIDNKMYDPKMNASFSLKSKEKFNPLWYKGQPIWVTANHQEVKSGTYFWPGSDVEIDGILPDIYKVYNGSVPFEERILAVLEWLQLPSHERPHFYTLYLEEPDSSGHSHGPVSSEVIKALQKVDRLVGMLMDGLKDLGLDKCLNLILISDHGMEQGSCKKYVYLNKYLGDVNNVKVVYGPAARLRPTDVPETYYSFNYEALAKNLSCREPNQHFRPYLKPFLPKRLHFAKSDRIEPLTFYLDPQWQLALNPSERKYCGSGFHGSDNLFSNMQALFIGYGPAFKHGAEVDSFENIEVYNLMCDLLGLIPAPNNGSHGSLNHLLKKPIYNPSHPKEEGFLSQCPIKSTSNDLGCTCDPWIVPIKDFEKQLNLTTEDVDDIYHMTVPYGRPRILLKQHHVCLLQQQQFLTGYSLDLLMPLWASYTFLRNDQFSRDDFSNCLYQDLRIPLSPVHKCSYYKSNSKLSYGFLTPPRLNRVSNHIYSEALLTSNIVPMYQSFQVIWHYLHDTLLQRYAHERNGINVVSGPVFDFDYDGRYDSLEILKQNSRVIRSQEILIPTHFFIVLTSCKQLSETPLECSALESSAYILPHRPDNIESCTHGKRESSWVEELLTLHRARVTDVELITGLSFYQDRQESVSELLRLKTHLPIFSQED,8.7,0.9395192526186185,s^(-1),wildtype,SABIO, +train_WT_idx003911,train,kcat,esmc,5,WT,3911,1.2.1.12,Oryza sativa,nad+,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](O)[C@H]1O,MSFRFGQHLIKPSVVFLKTELSFALVNRKPVVPGHVLVCPLRPVERFRDMSPEEVADLFQAAQRVGTVVEKHFQGTSLTFSMQDGPEAGQTVKHVHVHILPRKAGDFHRNDSIYDALEKHDREDKDSPALWRSEEEMAAEAAALRVYFQ,44.5,1.6483600109809315,s^(-1),wildtype,BRENDA, +train_WT_idx003913,train,kcat,esmc,5,WT,3913,1.2.1.12,Oryza sativa,d-glyceraldehyde 3-phosphate,O=[N+]([O-])c1ccc(OP(=O)(O)Oc2ccc([N+](=O)[O-])cc2)cc1,MSFRFGQHLIKPSVVFLKTELSFALVNRKPVVPGHVLVCPLRPVERFRDMSPEEVADLFQAAQRVGTVVEKHFQGTSLTFSMQDGPEAGQTVKHVHVHILPRKAGDFHRNDSIYDALEKHDREDKDSPALWRSEEEMAAEAAALRVYFQ,17.33333,1.2388820053969591,s^(-1),wildtype,SABIO, +train_WT_idx003915,train,kcat,esmc,5,WT,3915,1.2.1.12,Oryza sativa,d-glyceraldehyde 3-phosphate,Cl.N=C(N)N,MNDQTQFTERALTILTLAQKLASDHQHPQLQPIHILAAFIETPEDGSVPYLQNLIEKGRYDYDLFKKVVNRNLVRIPQQQPAPAEITPSYALGKVLQDAAKIQKQQKDSFIAQDHILFALFNDSSIQQIFKEAQVDIEAIKQQALELRGNTRIDSRGADTNTPLEYLSKYAIDMTEQARQGKLDPVIGREEEIRSTIRVLARRIKSNPCLIGEPGIGKTAIIEGVAQRIIDDDVPTILQGAKLFSLDLAALTAGAKYKGDFEERFKGVLKEIEESKTLIVLFIDEIHMLMGNGKDDAANILKPALSRGQLKVIGATTNNEYRSIVEKDGAFERRFQKIEVAEPSVRQTVAILRGLQPKYEIHHGVRILDSALVTAAQLAKRYLPYRRLPDSALDLVDISCAGVAVARDSKPEELDSKERQLQLIQVEIKALERDEDADSTTKDRLKLARQKEASLQEELEPLRQRYNEEKHGHEELTQAKKKLDELENKALDAERRYDTATAADLRYFAIPDIKKQIEKLEDQVAEEERRAGANSMIQNVVDSDTISETAARLTGIPVKKLSESENEKLIHMERDLSSEVVGQMDAIKAVSNAVRLSRSGLANPRQPASFLFLGLSGSGKTELAKKVAGFLFNDEDMMIRVDCSELSEKYAVSKLLGTTAGYVGYDEGGFLTNQLQYKPYSVLLFDEVEKAHPDVLTVMLQMLDDGRITSGQGKTIDCSNCIVIMTSNLGAEFINSQQGSKIQESTKNLVMGAVRQHFRPEFLNRISSIVIFNKLSRKAIHKIVDIRLKEIEERFEQNDKHYKLNLTQEAKDFLAKYGYSDDMGARPLNRLIQNEILNKLALRILKNEIKDKETVNVVLKKGKSRDENVPEEAEECLEVLPNHEATIGADTLGDDDNEDSMEIDDDLD,0.45,-0.3467874862246563,s^(-1),wildtype,BRENDA, +train_WT_idx003916,train,kcat,esmc,5,WT,3916,1.2.1.12,Oryza sativa,3-phospho-d-glyceroyl phosphate,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MAELSEQVQNLSINDNNENGYVPPHLRGKPRSARNNSSNYNNNNGGYNGGRGGGSFFSNNRRGGYGNGGFFGGNNGGSRSNGRSGGRWIDGKHVPAPRNEKAEIAIFGVPEDPNFQSSGINFDNYDDIPVDASGKDVPEPITEFTSPPLDGLLLENIKLARFTKPTPVQKYSVPIVANGRDLMACAQTGSGKTGGFLFPVLSESFKTGPSPQPESQGSFYQRKAYPTAVIMAPTRELATQIFDEAKKFTYRSWVKACVVYGGSPIGNQLREIERGCDLLVATPGRLNDLLERGKISLANVKYLVLDEADRMLDMGFEPQIRHIVEDCDMTPVGERQTLMFSATFPADIQHLARDFLSDYIFLSVGRVGSTSENITQKVLYVENQDKKSALLDLLSASTDGLTLIFVETKRMADQLTDFLIMQNFRATAIHGDRTQSERERALAAFRSGAATLLVATAVAARGLDIPNVTHVINYDLPSDVDDYVHRIGRTGRAGNTGLATAFFNSENSNIVKGLHEILTEANQEVPSFLKDAMMSAPGSRSNSRRGGFGRNNNRDYRKAGGASAGGWGSSRSRDNSFRGGSGWGSDSKSSGWGNSGGSNNSSWW,3.5,0.5440680443502757,s^(-1),wildtype,SABIO, +train_WT_idx003917,train,kcat,esmc,5,WT,3917,1.2.1.12,Oryza sativa,3-phospho-d-glyceroyl phosphate,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MTKEEIADKKRKVVDEEVIEKKKSKKHKKDKKDKKEKKDKKHKKHKKEKKGEKEVEVPEKESEKKPEPTSAVASEFYVQSEALTSLPQSDIDEYFKENEIAVEDSLDLALRPLLSFDYLSLDSSIQAEISKFPKPTPIQAVAWPYLLSGKDVVGVAETGSGKTFAFGVPAISHLMNDQKKRGIQVLVISPTRELASQIYDNLIVLTDKVGMQCCCVYGGVPKDEQRIQLKKSQVVVATPGRLLDLLQEGSVDLSQVNYLVLDEADRMLEKGFEEDIKNIIRETDASKRQTLMFTATWPKEVRELASTFMNNPIKVSIGNTDQLTANKRITQIVEVVDPRGKERKLLELLKKYHSGPKKNEKVLIFALYKKEAARVERNLKYNGYNVAAIHGDLSQQQRTQALNEFKSGKSNLLLATDVAARGLDIPNVKTVINLTFPLTVEDYVHRIGRTGRAGQTGTAHTLFTEQEKHLAGGLVNVLNGANQPVPEDLIKFGTHTKKKEHSAYGSFFKDVDLTKKPKKITFD,3.25,0.5118833609788744,s^(-1),wildtype,SABIO, +train_WT_idx003918,train,kcat,esmc,5,WT,3918,1.2.1.12,Escherichia coli,phosphate,Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MAKKNRLNTTQRKTLRQKEDEYIENLKTKIDEYDPKITKAKFFKDLPISDPTLKGLRESSFIKLTEIQADSIPVSLQGHDVLAAAKTGSGKTLAFLVPVIEKLYREKWTEFDGLGALIISPTRELAMQIYEVLTKIGSHTSFSAGLVIGGKDVKFELERISRINILIGTPGRILQHLDQAVGLNTSNLQMLVLDEADRCLDMGFKKTLDAIVSTLSPSRQTLLFSATQSQSVADLARLSLTDYKTVGTHDVMDGSVNKEASTPETLQQFYIEVPLADKLDILFSFIKSHLKCKMIVFLSSSKQVHFVYETFRKMQPGISLMHLHGRQKQRARTETLDKFNRAQQVCLFATDVVARGIDFPAVDWVVQVDCPEDVDTYIHRVGRCARYGKKGKSLIMLTPQEQEAFLKRLNARKIEPGKLNIKQSKKKSIKPQLQSLLFKDPELKYLGQKAFISYVRSIYVQKDKQVFKFDELPTEEFAYSLGLPGAPKIKMKGMKTIEQAKERKNAPRQLAFLSKANEDGEVIEDKSKQPRTKYDKMFERKNQTILSEHYLNITKAQAQEDEDDDFISVKRKDHEINEAELPALTLPTSRRAQKKALSKKASLASKGNASKLIFDDEGEAHPVYELEDEEEFHKRGDAEVQKTEFLTKESAVMADIDNIDKQVAKEKKQEKKRKRLEAMRREMEAAMEEEISGDEEEGKTVAYLGTGNLSDDMSDGDMPDSEGHLKKKARTVDYSHGHNPSNSVDDDIIEVEEPQTLEDLESLTAKLIQG,0.8333333,-0.07918126341940442,s^(-1),wildtype,SABIO, +train_WT_idx003919,train,kcat,esmc,5,WT,3919,1.2.1.13,Spinacia oleracea,"glycerate 1,3-bisphosphate",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MDIFRVLTRGASVKKESGPKAKAADYSVINGNDENHKEDNNESQIVKELDFFRNKRIISKVEDDREKTTENDSPNKEEKSGNDDGLIKPVITNTVEASALRKSYKGNVSGIDIPLPIGSFEDLISRFSFDKRLLNNLIENGFTEPTPIQCECIPVALNNRDVLACGPTGSGKTLAFLIPLVQQIIDDKQTAGLKGLIISPTKELANQIFIECFKLSYKIFLEKKRPLQVALLSKSLGAKLKNKVVSDKKYDIIISTPLRLIDVVKNEALDLSKVKHLIFDEADKLFDKTFVEQSDDILSACREPSLRKAMFSATIPSNVEEIAQSIMMDPVRVIIGHKEAANTNIEQKLIFCGNEEGKLIAIRQLVQEGEFKPPIIIFLESITRAKALYHELMYDRINVDVIHAERTALQRDRIIERFKTGELWCLICTDVLARGIDFKGVNLVINYDVPGSSQAYVHRIGRTGRGGRSGKAITFYTKQDSVAIKPIINVMKQSGCEVSEWMDKMAKMTRKEKESIKNGKAHKERKQITTVPKMDKAKRRRQQEMIAASKRRKNEELSKKHFSK,0.25,-0.6020599913279624,s^(-1),wildtype,SABIO, +train_WT_idx003920,train,kcat,esmc,5,WT,3920,1.2.1.13,Spinacia oleracea,"glycerate 1,3-bisphosphate",Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O,MSKIVKRKEKKANDELTSLAEKIRAKALENQKKLIEAEKEGGSESDSEEDATAEKKKVLKSKSKSTVSTQNENTNEDESFESFSELNLVPELIQACKNLNYSKPTPIQSKAIPPALEGHDIIGLAQTGSGKTAAFAIPILNRLWHDQEPYYACILAPTRELAQQIKETFDSLGSLMGVRSTCIVGGMNMMDQARDLMRKPHIIIATPGRLMDHLENTKGFSLRKLKFLVMDEADRLLDMEFGPVLDRILKIIPTQERTTYLFSATMTSKIDKLQRASLTNPVKCAVSNKYQTVDTLVQTLMVVPGGLKNTYLIYLLNEFIGKTMIIFTRTKANAERLSGLCNLLEFSATALHGDLNQNQRMGALDLFKAGKRSILVATDVAARGLDIPSVDIVVNYDIPVDSKSYIHRVGRTARAGRSGKSISLVSQYDLELILRIEEVLGKKLPKESVDKNIILTLRDSVDKANGEVVMEMNRRNKEKIARGKGRRGRMMTRENMDMGER,0.25,-0.6020599913279624,s^(-1),wildtype,SABIO, +train_WT_idx003921,train,kcat,esmc,5,WT,3921,1.2.1.13,Spinacia oleracea,nadph,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MTFKSGFVAILGRPNVGKSTFLNHVMGQKIAIMSDKAQTTRNKIMGIYTTDKEQIVFIDTPGIHKPKTALGDFMVESAYSTLREVDTVLFMVPADEARGKGDDMIIERLKAAKVPVILVVNKIDKVHPDQLLSQIDDFRNQMDFKEIVPISALQGNNVSRLVDILSENLDEGFQYFPSDQITDHPERFLVSEMVREKVLHLTREEIPHSVAVVVDSMKRDEETDKVHIRATIMVERDSQKGIIIGKGGAMLKKIGSMARRDIELMLGDKVFLETWVKVKKNWRDKKLDLADFGYNEREY,0.003333333,-2.477121298149113,s^(-1),wildtype,SABIO, +train_WT_idx003922,train,kcat,esmc,5,WT,3922,1.2.1.13,Spinacia oleracea,nadph,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MWEGLWIATAVIAALVVIAALTLGLVLYRRRRISLSPRPERGVVDRSGGYTASSGITFSQTPTTQPAERIDTSGLPAVGDDATVPRDAPKRTIADVHLPEFEPEPQAPEVPEADAIAPPEGRLERLRGRLARSQNALGRGLLGLIGGGDLDEDSWQDVEDTLLVADLGPAATASVVSQLRSRLASGNVRTEADARAVLRDVLINELQPGMDRSIRALPHAGHPSVLLVVGVNGTGKTTTVGKLARVLVADGRRVVLGAADTFRAAAADQLQTWAARVGAAVVRGPEGADPASVAFDAVDKGIAAGADVVLIDTAGRLHTKVGLMDELDKVKRVVTRRASVDEVLLVLDATIGQNGLAQARVFAEVVDISGAVLTKLDGTAKGGIVFRVQQELGVPVKLVGLGEGPDDLAPFEPAAFVDALLG,0.0081,-2.0915149811213505,s^(-1),wildtype,SABIO, +train_WT_idx003923,train,kcat,esmc,5,WT,3923,1.2.1.13,Spinacia oleracea,nadph,[Mn+2],MWEGLWIATAVIAALVVIAALTLGLVLYRRRRISLSPRPERGVVDRSGGYTASSGITFSQTPTTQPAERIDTSGLPAVGDDATVPRDAPKRTIADVHLPEFEPEPQAPEVPEADAIAPPEGRLERLRGRLARSQNALGRGLLGLIGGGDLDEDSWQDVEDTLLVADLGPAATASVVSQLRSRLASGNVRTEADARAVLRDVLINELQPGMDRSIRALPHAGHPSVLLVVGVNGTGKTTTVGKLARVLVADGRRVVLGAADTFRAAAADQLQTWAARVGAAVVRGPEGADPASVAFDAVDKGIAAGADVVLIDTAGRLHTKVGLMDELDKVKRVVTRRASVDEVLLVLDATIGQNGLAQARVFAEVVDISGAVLTKLDGTAKGGIVFRVQQELGVPVKLVGLGEGPDDLAPFEPAAFVDALLG,0.0102,-1.9913998282380825,s^(-1),wildtype,SABIO, +train_WT_idx003924,train,kcat,esmc,5,WT,3924,1.2.1.13,Spinacia oleracea,nadph,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MWEGLWIATAVIAALVVIAALTLGLVLYRRRRISLSPRPERGVVDRSGGYTASSGITFSQTPTTQPAERIDTSGLPAVGDDATVPRDAPKRTIADVHLPEFEPEPQAPEVPEADAIAPPEGRLERLRGRLARSQNALGRGLLGLIGGGDLDEDSWQDVEDTLLVADLGPAATASVVSQLRSRLASGNVRTEADARAVLRDVLINELQPGMDRSIRALPHAGHPSVLLVVGVNGTGKTTTVGKLARVLVADGRRVVLGAADTFRAAAADQLQTWAARVGAAVVRGPEGADPASVAFDAVDKGIAAGADVVLIDTAGRLHTKVGLMDELDKVKRVVTRRASVDEVLLVLDATIGQNGLAQARVFAEVVDISGAVLTKLDGTAKGGIVFRVQQELGVPVKLVGLGEGPDDLAPFEPAAFVDALLG,0.0079,-2.1023729087095586,s^(-1),wildtype,SABIO, +train_WT_idx003925,train,kcat,esmc,5,WT,3925,1.2.1.13,Spinacia oleracea,nadph,N=c1nc(O)c2ncn([C@@H]3O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)c2[nH]1,MPMLLPHPHQHFLKGLLRAPFRCYHFIFHSSTHLGSGIPCAQPFNSLGLHCTKWMLLSDGLKRKLCVQTTLKDHTEGLSDKEQRFVDKLYTGLIQGQRACLAEAITLVESTHSRKKELAQVLLQKVLLYHREQEQSNKGKPLAFRVGLSGPPGAGKSTFIEYFGKMLTERGHKLSVLAVDPSSCTSGGSLLGDKTRMTELSRDMNAYIRPSPTRGTLGGVTRTTNEAILLCEGAGYDIILIETVGVGQSEFAVADMVDMFVLLLPPAGGDELQGIKRGIIEMADLVAVTKSDGDLIVPARRIQAEYVSALKLLRKRSQVWKPKVIRISARSGEGISEMWDKMKDFQDLMLASGELTAKRRKQQKVWMWNLIQESVLEHFRTHPTVREQIPLLEQKVLIGALSPGLAADFLLKAFKSRD,0.00335,-2.474955192963155,s^(-1),wildtype,SABIO, +train_WT_idx003927,train,kcat,esmc,5,WT,3927,1.2.1.13,Spinacia oleracea,3-phospho-d-glyceroyl phosphate,CC12C(=O)CC(CC1=O)C2(C)C,MKQLATPFQEYSQKYENIRLERDGGVLLVTVHTEGKSLVWTSTAHDELAYCFHDIACDRENKVVILTGTGPSFCNEIDFTSFNLGTPHDWDEIIFEGQRLLNNLLSIEVPVIAAVNGPVTNHPEIPVMSDIVLAAESATFQDGPHFPSGIVPGDGAHVVWPHVLGSNRGRYFLLTGQELDARTALDYGAVNEVLSEQELLPRAWELARGIAEKPLLARRYARKVLTRQLRRVMEADLSLGLAHEALAAIDLGMESEQ,642.88,2.808129915068155,s^(-1),wildtype,SABIO, +train_WT_idx003928,train,kcat,esmc,5,WT,3928,1.2.1.13,Spinacia oleracea,3-phospho-d-glyceroyl phosphate,O=C(O)C(=O)C=CC=C([O-])c1ccccc1,MTELSESTTSKFVTINEKGLSNFRIHLNDAGQGEAVIMLHGGGPGAGGWSNYYRNIGPFVAAGYRVILPDAPGFNKSDAVVMDEQRGLVNARAVKGMMDALGIDKAHLVGNSMGGAGALNFALEYPERTGKVILMGPGGLGASLFNPMPMEGIKLLFKLYAEPSLETLKQMLNVFMFDQSLITDELLQGRWANIQRNPEHLKNFILSAQKVPLSAWDVSPRLGEIKAKTLVTWGRDDRFVPLDHGLKLVANMPDAQLHVFPRCGHWAQWEHADAFNRLTLDFLANG,4.18,0.6211762817750351,s^(-1),wildtype,SABIO, +train_WT_idx003929,train,kcat,esmc,5,WT,3929,1.2.1.19,Escherichia coli,4-aminobutanal,O=C(O)C(=O)/C=C/C=C(\O)c1ccc(Cl)cc1,MTELSESTTSKFVTINEKGLSNFRIHLNDAGQGEAVIMLHGGGPGAGGWSNYYRNIGPFVAAGYRVILPDAPGFNKSDAVVMDEQRGLVNARAVKGMMDALGIDKAHLVGNSMGGAGALNFALEYPERTGKVILMGPGGLGASLFNPMPMEGIKLLFKLYAEPSLETLKQMLNVFMFDQSLITDELLQGRWANIQRNPEHLKNFILSAQKVPLSAWDVSPRLGEIKAKTLVTWGRDDRFVPLDHGLKLVANMPDAQLHVFPRCGHWAQWEHADAFNRLTLDFLANG,3.13,0.49554433754644844,s^(-1),wildtype,SABIO, +train_WT_idx003930,train,kcat,esmc,5,WT,3930,1.2.1.19,Escherichia coli,butanal,O=C(O)C(=O)C=CC=C([O-])c1ccccc1,MTALTESSTSKFVKINEKGFSDFNIHYNEAGNGETVIMLHGGGPGAGGWSNYYRNVGPFVDAGYRVILKDSPGFNKSDAVVMDEQRGLVNARAVKGLMDALDIDRAHLVGNSMGGATALNFALEYPDRIGKLILMGPGGLGPSMFAPMPMEGIKLLFKLYAEPSYETLKQMLQVFLYDQSLITEELLQGRWEAIQRQPEHLKNFLISAQKAPLSTWDVTARLGEIKAKTFITWGRDDRFVPLDHGLKLLWNIDDARLHVFSKCGHWAQWEHADEFNRLVIDFLRHA,6.5,0.8129133566428556,s^(-1),wildtype,SABIO, +train_WT_idx003931,train,kcat,esmc,5,WT,3931,1.2.1.19,Escherichia coli,butanal,CCCCl,MSEIGTGFPFDPHYVEVLGERMHYVDVGPRDGTPVLFLHGNPTSSYLWRNIIPHVAPSHRCIAPDLIGMGKSDKPDLDYFFDDHVRYLDAFIEALGLEEVVLVIHDWGSALGFHWAKRNPERVKGIACMEFIRPIPTWDEWPEFARETFQAFRTADVGRELIIDQNAFIEGALPKCVVRPLTEVEMDHYREPFLKPVDREPLWRFPNELPIAGEPANIVALVEAYMNWLHQSPVPKLLFWGTPGVLIPPAEAARLAESLPNCKTVDIGPGLHYLQEDNPDLIGSEIARWLPAL,0.48,-0.31875876262441283,s^(-1),wildtype,SABIO, +train_WT_idx003932,train,kcat,esmc,5,WT,3932,1.2.1.22,Methanocaldococcus jannaschii,nad+,ClCCCCl,MSEIGTGFPFDPHYVEVLGERMHYVDVGPRDGTPVLFLHGNPTSSYLWRNIIPHVAPSHRCIAPDLIGMGKSDKPDLDYFFDDHVRYLDAFIEALGLEEVVLVIHDWGSALGFHWAKRNPERVKGIACMEFIRPIPTWDEWPEFARETFQAFRTADVGRELIIDQNAFIEGALPKCVVRPLTEVEMDHYREPFLKPVDREPLWRFPNELPIAGEPANIVALVEAYMNWLHQSPVPKLLFWGTPGVLIPPAEAARLAESLPNCKTVDIGPGLHYLQEDNPDLIGSEIARWLPAL,1.3,0.11394335230683679,s^(-1),wildtype,SABIO, +train_WT_idx003933,train,kcat,esmc,5,WT,3933,1.2.1.22,Methanocaldococcus jannaschii,propanal,CCCBr,MSEIGTGFPFDPHYVEVLGERMHYVDVGPRDGTPVLFLHGNPTSSYLWRNIIPHVAPSHRCIAPDLIGMGKSDKPDLDYFFDDHVRYLDAFIEALGLEEVVLVIHDWGSALGFHWAKRNPERVKGIACMEFIRPIPTWDEWPEFARETFQAFRTADVGRELIIDQNAFIEGALPKCVVRPLTEVEMDHYREPFLKPVDREPLWRFPNELPIAGEPANIVALVEAYMNWLHQSPVPKLLFWGTPGVLIPPAEAARLAESLPNCKTVDIGPGLHYLQEDNPDLIGSEIARWLPAL,2.7,0.43136376415898736,s^(-1),wildtype,SABIO, +train_WT_idx003934,train,kcat,esmc,5,WT,3934,1.2.1.25,Homo sapiens,alpha-ketovaline,CC(Br)CBr,MSEIGTGFPFDPHYVEVLGERMHYVDVGPRDGTPVLFLHGNPTSSYLWRNIIPHVAPSHRCIAPDLIGMGKSDKPDLDYFFDDHVRYLDAFIEALGLEEVVLVIHDWGSALGFHWAKRNPERVKGIACMEFIRPIPTWDEWPEFARETFQAFRTADVGRELIIDQNAFIEGALPKCVVRPLTEVEMDHYREPFLKPVDREPLWRFPNELPIAGEPANIVALVEAYMNWLHQSPVPKLLFWGTPGVLIPPAEAARLAESLPNCKTVDIGPGLHYLQEDNPDLIGSEIARWLPAL,2.3,0.36172783601759284,s^(-1),wildtype,SABIO, +train_WT_idx003935,train,kcat,esmc,5,WT,3935,1.2.1.25,Homo sapiens,alpha-ketovaline,BrCC(Br)CBr,MSEIGTGFPFDPHYVEVLGERMHYVDVGPRDGTPVLFLHGNPTSSYLWRNIIPHVAPSHRCIAPDLIGMGKSDKPDLDYFFDDHVRYLDAFIEALGLEEVVLVIHDWGSALGFHWAKRNPERVKGIACMEFIRPIPTWDEWPEFARETFQAFRTADVGRELIIDQNAFIEGALPKCVVRPLTEVEMDHYREPFLKPVDREPLWRFPNELPIAGEPANIVALVEAYMNWLHQSPVPKLLFWGTPGVLIPPAEAARLAESLPNCKTVDIGPGLHYLQEDNPDLIGSEIARWLPAL,3.6,0.5563025007672873,s^(-1),wildtype,SABIO, +train_WT_idx003936,train,kcat,esmc,5,WT,3936,1.2.1.25,Homo sapiens,alpha-ketovaline,BrCCBr,MSEIGTGFPFDPHYVEVLGERMHYVDVGPRDGTPVLFLHGNPTSSYLWRNIIPHVAPSHRCIAPDLIGMGKSDKPDLDYFFDDHVRYLDAFIEALGLEEVVLVIHDWGSALGFHWAKRNPERVKGIACMEFIRPIPTWDEWPEFARETFQAFRTADVGRELIIDQNAFIEGALPKCVVRPLTEVEMDHYREPFLKPVDREPLWRFPNELPIAGEPANIVALVEAYMNWLHQSPVPKLLFWGTPGVLIPPAEAARLAESLPNCKTVDIGPGLHYLQEDNPDLIGSEIARWLPAL,14.3,1.1553360374650619,s^(-1),wildtype,SABIO, +train_WT_idx003937,train,kcat,esmc,5,WT,3937,1.2.1.25,Homo sapiens,alpha-ketovaline,CC(C)(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(O)=NCCC(O)=NCCSC(=O)c1ccc(Cl)cc1,MYEAIGHRVEDGVAEITIKLPRHRNALSVKAMQEVTDALNRAEEDDSVGAVMITGAEDAFCAGFYLREIPLDKGVAGVRDHFRIGALWWHQMIHKIIRVKRPVLAAINGVAAGGGLGISLASDMAICADSAKFVCAWHTIGIGNDTATSYSLARIVGMRRAMELMLTNRTLYPEEAKDWGLVSRVYPKDDFREVAWKVARELAAAPTHLQVMAKERFHAGWMQPVEECTEFEIQNVIASVTHPHFMPCLTEFLDGHRADRPQVELPAGV,0.5045,-0.2971388294270707,s^(-1),wildtype,SABIO, +train_WT_idx003939,train,kcat,esmc,5,WT,3939,1.2.1.26,Acinetobacter baylyi,succinate semialdehyde,CCC(=O)C(=O)O,MSYTVGTYLAERLVQIGLKHHFAVAGDYNLVLLDNLLLNKNMEQVYCCNELNCGFSAEGYARAKGAAAAVVTYSVGALSAFDAIGGAYAENLPVILISGAPNNNDHAAGHVLHHALGKTDYHYQLEMAKNITAAAEAIYTPEEAPAKIDHVIKTALREKKPVYLEIACNIASMPCAAPGPASALFNDEASDEASLNAAVEETLKFIANRDKVAVLVGSKLRAAGAEEAAVKFADALGGAVATMAAAKSFFPEENPHYIGTSWGEVSYPGVEKTMKEADAVIALAPVFNDYSTTGWTDIPDPKKLVLAEPRSVVVNGIRFPSVHLKDYLTRLAQKVSKKTGALDFFKSLNAGELKKAAPADPSAPLVNAEIARQVEALLTPNTTVIAETGDSWFNAQRMKLPNGARVEYEMQWGHIGWSVPAAFGYAVGAPERRNILMVGDGSFQLTAQEVAQMVRLKLPVIIFLINNYGYTIEVMIHDGPYNNIKNWDYAGLMEVFNGNGGYDSGAGKGLKAKTGGELAEAIKVALANTDGPTLIECFIGREDCTEELVKWGKRVAAANSRKPVNKLL,320.0,2.505149978319906,s^(-1),wildtype,BRENDA, +train_WT_idx003940,train,kcat,esmc,5,WT,3940,1.2.1.26,Acinetobacter baylyi,propanal,CCCCC(=O)C(=O)[O-],MSYTVGTYLAERLVQIGLKHHFAVAGDYNLVLLDNLLLNKNMEQVYCCNELNCGFSAEGYARAKGAAAAVVTYSVGALSAFDAIGGAYAENLPVILISGAPNNNDHAAGHVLHHALGKTDYHYQLEMAKNITAAAEAIYTPEEAPAKIDHVIKTALREKKPVYLEIACNIASMPCAAPGPASALFNDEASDEASLNAAVEETLKFIANRDKVAVLVGSKLRAAGAEEAAVKFADALGGAVATMAAAKSFFPEENPHYIGTSWGEVSYPGVEKTMKEADAVIALAPVFNDYSTTGWTDIPDPKKLVLAEPRSVVVNGIRFPSVHLKDYLTRLAQKVSKKTGALDFFKSLNAGELKKAAPADPSAPLVNAEIARQVEALLTPNTTVIAETGDSWFNAQRMKLPNGARVEYEMQWGHIGWSVPAAFGYAVGAPERRNILMVGDGSFQLTAQEVAQMVRLKLPVIIFLINNYGYTIEVMIHDGPYNNIKNWDYAGLMEVFNGNGGYDSGAGKGLKAKTGGELAEAIKVALANTDGPTLIECFIGREDCTEELVKWGKRVAAANSRKPVNKLL,4.0,0.6020599913279624,s^(-1),wildtype,SABIO, +train_WT_idx003941,train,kcat,esmc,5,WT,3941,1.2.1.26,Acinetobacter baylyi,propanal,CC(=O)C(=O)[O-],MSEITLGKYLFERLSQVNCNTVFGLPGDFNLSLLDKLYEVKGMRWAGNANELNAAYAADGYARIKGMSCIITTFGVGELSALNGIAGSYAEHVGVLHVVGVPSISSQAKQLLLHHTLGNGDFTVFHRMSANISETTAMITDIANAPAEIDRCIRTTYTTQRPVYLGLPANLVDLNVPAKLLETPIDLSLKPNDAEAEAEVVRTVVELIKDAKNPVILADACASRHDVKAETKKLMDLTQFPVYVTPMGKGAIDEQHPRYGGVYVGTLSRPEVKKAVESADLILSIGALLSDFNTGSFSYSYKTKNIVEFHSDHIKIRNATFPGVQMKFALQKLLDAIPEVVKDYKPVAVPARVPITKSTPANTPMKQEWMWNHLGNFLREGDIVIAETGTSAFGINQTTFPTDVYAIVQVLWGSIGFTVGALLGATMAAEELDPKKRVILFIGDGSLQLTVQEISTMIRWGLKPYIFVLNNNGYTIEKLIHGPHAEYNEIQGWDHLALLPTFGARNYETHRVATTGEWEKLTQDKDFQDNSKIRMIEVMLPVFDAPQNLVKQAQLTAATNAKQ,10.32,1.0136796972911926,s^(-1),wildtype,SABIO, +train_WT_idx003942,train,kcat,esmc,5,WT,3942,1.2.1.26,Acinetobacter baylyi,nad+,CC(=O)C(=O)[O-],MSEITLGKYLFERLKQVNVNTIFGLPGDFNLSLLDKIYEVDGLRWAGNANELNAAYAADGYARIKGLSVLVTTFGVGELSALNGIAGSYAEHVGVLHVVGVPSISAQAKQLLLHHTLGNGDFTVFHRMSANISETTSMITDIATAPSEIDRLIRTTFITQRPSYLGLPANLVDLKVPGSLLEKPIDLSLKPNDPEAEKEVIDTVLELIQNSKNPVILSDACASRHNVKKETQKLIDLTQFPAFVTPLGKGSIDEQHPRYGGVYVGTLSKQDVKQAVESADLILSVGALLSDFNTGSFSYSYKTKNVVEFHSDYVKVKNATFLGVQMKFALQNLLKVIPDVVKGYKSVPVPTKTPANKGVPASTPLKQEWLWNELSKFLQEGDVIISETGTSAFGINQTIFPKDAYGISQVLWGSIGFTTGATLGAAFAAEEIDPNKRVILFIGDGSLQLTVQEISTMIRWGLKPYLFVLNNDGYTIEKLIHGPHAEYNEIQTWDHLALLPAFGAKKYENHKIATTGEWDALTTDSEFQKNSVIRLIELKLPVFDAPESLIKQAQLTAATNAKQ,9.21,0.964259630196849,s^(-1),wildtype,SABIO, +train_WT_idx003943,train,kcat,esmc,5,WT,3943,1.2.1.26,Acinetobacter baylyi,glutaral,N[C@@H](CC(=O)O)C(=O)O,MSSDSDRQCPVDGDIDQQEMIPSKKNAVLVDGVVLNGPTTDAKAGEKFVEEACRLIMEEVVLKATDVNEKVCEWRPPEQLKQLLDLEMRDSGEPPHKLLELCRDVIHYSVKTNHPRFFNQLYAGLDYYSLVARFMTEALNPSVYTYEVSPVFLLVEEAVLKKMIEFIGWKEGDGIFNPGGSVSNMYAMNLARYKYCPDIKEKGLSGSPRLILFTSAECHYSMKKAASFLGIGTENVCFVETDGRGKMIPEELEKQVWQARKEGAAPFLVCATSGTTVLGAFDPLDEIADICERHSLWLHVDASWGGSALMSRKHRKLLHGIHRADSVAWNPHKMLMAGIQCCALLVKDKSDLLKKCYSAKASYLFQQDKFYDVSYDTGDKSIQCSRRPDAFKFWMTWKALGTLGLEERVNRALALSRYLVDEIKKREGFKLLMEPEYANICFWYIPPSLREMEEGPEFWAKLNLVAPAIKERMMKKGSLMLGYQPHRGKVNFFRQVVISPQVSREDMDFLLDEIDLLGKDM,1.3,0.11394335230683679,s^(-1),wildtype,SABIO, +train_WT_idx003944,train,kcat,esmc,5,WT,3944,1.2.1.26,Acinetobacter baylyi,"2,5-dioxopentanoate",N[C@@H](CC(=O)O)C(=O)O,MIRTMLQGKLHRVKVTHADLHYEGSCAIDQDFLDAAGILENEAIDIWNVTNGKRFSTYAIAAERGSRIISVNGAAAHCASVGDIVIIASFVTMPDEEARTWRPNVAYFEGDNEMKRTAKAIPVQVA,0.57,-0.24412514432750865,s^(-1),wildtype,SABIO, +train_WT_idx003945,train,kcat,esmc,5,WT,3945,1.2.1.26,Azospirillum brasilense,"2,5-dioxopentanoate",O=C(O)CC(=O)C(=O)O,MVDFNKVLDLHELHTGVLDIQADIDVKKPSDLAEAYTPGVAELSKLIQSDPEAKRKYTMSGKLVAVVTDGTAVLGLGNMGPAGGLPIVEGKALLYKELAGVDAIPIAVEQIGAEKIIETIKNISQSFAGIHLEDISAPQCFEIEERLSKNLNIPVYHDDQAGTAIVVLAGLMNAAKLVNKKLEDLKIVINGVGAAGVATGRLFAEVGIKNVTLIDIEGKVNDKVKSYNRYQLELAKRFNRVAGTTLDEVIDGQDVFIGLSDAKVLTGTQVERMAKDAIIFALANPVPEILPEEALKHGAAVVATGSNQWPNQVNNVLVFPGLFKGLLSANVQHVDYKLQANIATAIADVIKNPDRNHIVPGVFDAGVVESVTKAVKDSAK,20.26,1.3066394410242617,s^(-1),wildtype,SABIO, +train_WT_idx003947,train,kcat,esmc,5,WT,3947,1.2.1.26,Azospirillum brasilense,nadp+,Cc1ncc(COP(=O)(O)O)c(C=O)c1O,MAGQTIIVSGLNPAAILQSTIGGGASPTAAAAENGTRKVIPLSRDALQDFMLSIITQKLQDEKQPFYVLDLGEVVSLMDQWKSSLPNIRPFYAVKCNPEPSFLSILSAMGSNFDCASRAEIEYVLALGISPDRIVFANPCKPESDIIFAAKVGVNLTTYDSEDEVYKIRKHHPKSELLPRIKPMFDGNARCPMGPKYGALPEEVEPLLRAAQAARLTVSGVSFHIGSGDADSNAYLGAIAAAKEVFETAAKLGMSKMTVLDVGGGFTSGHQFTTAAVAVKSALKQHFDDEPELTIIAEPGRFFAETAFTLATTVIGKRVRGELREYWINDGLYGSMNCVLYDHATVNATPLAVLSNRTNVTCGGSKTFPTTVFGPTCDALDTVLRDYQLPELQVNDWLVFPNMGAYTKAAGSNFNGFNTSTIVTHLAYTYPS,77.78,1.8908679388114409,s^(-1),wildtype,SABIO, +train_WT_idx003948,train,kcat,esmc,5,WT,3948,1.2.1.26,Azospirillum brasilense,nadp+,NCCCC[C@H](N)C(=O)O,MAGQTIIVSGLNPAAILQSTIGGGASPTAAAAENGTRKVIPLSRDALQDFMLSIITQKLQDEKQPFYVLDLGEVVSLMDQWKSSLPNIRPFYAVKCNPEPSFLSILSAMGSNFDCASRAEIEYVLALGISPDRIVFANPCKPESDIIFAAKVGVNLTTYDSEDEVYKIRKHHPKSELLPRIKPMFDGNARCPMGPKYGALPEEVEPLLRAAQAARLTVSGVSFHIGSGDADSNAYLGAIAAAKEVFETAAKLGMSKMTVLDVGGGFTSGHQFTTAAVAVKSALKQHFDDEPELTIIAEPGRFFAETAFTLATTVIGKRVRGELREYWINDGLYGSMNCVLYDHATVNATPLAVLSNRTNVTCGGSKTFPTTVFGPTCDALDTVLRDYQLPELQVNDWLVFPNMGAYTKAAGSNFNGFNTSTIVTHLAYTYPS,0.238,-0.623423042943488,s^(-1),wildtype,BRENDA, +train_WT_idx003949,train,kcat,esmc,5,WT,3949,1.2.1.26,Azospirillum brasilense,nadp+,NCCC[C@H](N)C(=O)O,MGDHDVALCHVSRYNHANYWAFVPLPTVSDDTGCDSLHHDSASERIRMAPPASASKAGAAEERLHPYERRLLDQYQIHLQPANRNPLSRADSAAGREETAQTPAQVQMVPVVAVADSTSDQHASVASSQDLVDLFFLEGSQAVDGLCFSPYPIYGWRTAEERRAAVCEVFKTYNVVTRLPASPAALAAAQRRYSRHRHSAIAPINKSAIETREQYWRRLSNLYTQKGVKDAASAADAAATTATNGAVPAAPAYEPEDPFYIIDLGRVVEQMARWRHELPMVRPYFAVKSNPQPAVLEVLSALGAGFDCASKEEIHMVLGRQLVASPDDIIFANPCKQLGDLREAQACGVTYVTVDNPLEMEKISRLMPSAHAIIRIKTNDSKAQCSFSTKFGAPLEDVEGLLEAARQFNVTVCGVSFHVGSGNDDQSAYVSAVRDAYQVFQQAVQYGFKCTILDIGGGFPGTEVVEGSGNTSFEAIARTIRPVLAELFGGGDVTIISEPGRYFTAASHALLMNVFASRTLRLSDVEVSRQAFQSVVSMDEPEEYQYYVNDGLYHSFNCILFDHAHPTLLLLNDGDGADGVESGTEAAAVCSEEEGETSLSGPLANDPLFMSAWDRRRSFARRPLRITTIFGPTCDSMDCILKKQPFPEMKLGDWLLVPDMGSYTTAAAGFFNGFATRRLEWVSSVDLCARPRPVYTREGNTLRCVSE,7.7,0.8864907251724818,s^(-1),wildtype,BRENDA, +train_WT_idx003950,train,kcat,esmc,5,WT,3950,1.2.1.26,Azospirillum brasilense,nad+,NCCC[C@H](N)C(=O)O,MDIVVNDDLSCRFLEGFNTRDALCKKISMNTCDEGDPFFVADLGDIVRKHETWKKCLPRVTPFYAVKCNDDWRVLGTLAALGTGFDCASNTEIQRVRGIGVPPEKIIYANPCKQISHIRYARDSGVDVMTFDCVDELEKVAKTHPKAKMVLRISTDDSLARCRLSVKFGAKVEDCRFILEQAKKLNIDVTGVSFHVGSGSTDASTFAQAISDSRFVFDMGTELGFNMHILDIGGGFPGTRDAPLKFEEIAGVINNALEKHFPPDLKLTIVAEPGRYYVASAFTLAVNVIAKKVTPGVQTDVGAHAESNAQSFMYYVNDGVYGSFNCILYDHAVVRPLPQREPIPNEKLYPSSVWGPTCDGLDQIVERYYLPEMQVGEWLLFEDMGAYTVVGTSSFNGFQSPTIYYVVSGLPDHVVRELKSQKS,7.4,0.8692317197309762,s^(-1),wildtype,SABIO, +train_WT_idx003951,train,kcat,esmc,5,WT,3951,1.2.1.26,Azospirillum brasilense,nad+,NCCC[C@H](N)C(=O)O,MSVLTRASLVEYNLLPIGKGADISKVIVDAYAKSGREAVCVLNVSEIERHYNIWKTHLPEVQVRYAVKCNMHPLLLRSLHLLGAGFDCASPAEVRAALSAGCPPSKIIYANPQKPKRSIEEAFRLNCNTFTFDSEHELLSMLESTPPGKVGRFVLRLLPPDESSSICRFGVKFGASPSECYRLIRLCKHLGANLVGFSFHVGSGCGSVDSFRLAVQYMGEAAKFAKEQGFTLTVLNIGGGYMSKGAERHYDEPNRHAHITPPSFEEIASALREEINRIKVYFTNKSEDLEIMAEPGRFFAGDIMTLGTRIYGRRIIFDKIEDNSCLTEKEIMESGKASINEVKYYVGDGVYGYYNAILFDHVVPHLRFTDKHGNRKELSGAHAGSSLNTSSIFGPTCDSLDCILKERKLPLLDVGDWVITDAFGAYTYAAATEFNGIPHVSVVCCIEE,8.6,0.9344984512435677,s^(-1),wildtype,SABIO, +train_WT_idx003952,train,kcat,esmc,5,WT,3952,1.2.1.26,Azospirillum brasilense,nadp+,NCCC[C@H](N)C(=O)O,MRKEPYDFPLDDYISREEFNKIKKFSRDKETPFLIVDLQKIERSYDELVEHMPFAKIHYAVKANPLDKVVLALKRKGSNFDVATIYELDQLIRLGVEPERISYGNTIKKEKDIAYAYDNGVRLFVTDSESDLKKLARRAPGSRVFFRILTESDGADWPLSRKFGSHPDLIYKLILKAEKLGLEPYGLSFHVGSQQRDIGQWDNAIAKCKYLFEAVAEKGIHLKMINLGGGFPAKYQSQAHDLETYAHEIRRFLHEDFGEELPEILIEPGRSLVADAGIIVSEVIMIAKKARFNQYKWVYLDIGKFGGLIETLDECIKYPIFCDKKGCAEEVILAGPTCDSMDILYEHHKYSFPHTMRDGNRVYIFTTGAYTQSYSSICFNGFPPLKAYVI,6.4,0.8061799739838872,s^(-1),wildtype,SABIO, +train_WT_idx003953,train,kcat,esmc,5,WT,3953,1.2.1.26,Azospirillum brasilense,nadp+,NCCC[C@H](N)C(=O)O,MSIKVEDYFAPETFQRMKAFADKQETPFVVIDKQTIADAYDQLTDCFPFARIYYAVKANPATEITELLRDKGSNFDIASIYELDKVMKTGVGPERISYGNTIKKSKDIRYFYEKGVRLFATDSEADLRNIAKAAPGAKVYVRILTEGSTTADWPLSRKFGCQTDMAMDLLILARQLGLEPYGISFHVGSQQRDISVWDAAIAKVKVIFERLKEEDGIVLKMINMGGGFPANYITKTNDLETYAEEIIRFLKEDFGDDLPEIILEPGRSLIANAGILVSEVVLVARKSRTAVERWVYADVGKFSGLIETMDESIKFPIWTEKQGEMEEVVIAGPTCDSADIMYEHYKYGLPLNLASGDRLYWLSTGAYTTSYSAVEFNGFPPLKAFYL,12.0,1.0791812460476249,s^(-1),wildtype,SABIO, +train_WT_idx003955,train,kcat,esmc,5,WT,3955,1.2.1.26,Azospirillum brasilense,nadp+,NCCC[C@H](N)C(=O)O,MMEYWIRRALEVVKTPFLLFDLSVVEKKYLEMKAALKKADIYYAVKANSHPRIISLLARLGSNFDVASKGEIEKLLALGVDGKRMSFGNTIKREEDIAFAYKNGIRLFAVDSEMEVEKVAINAPGSFVFVRVETDGADADWPLSRKFGTNPEHALQLLSYASKMKLIPAGLSFHVGSQNLNPESWKKAIEIAGRVFKKAMRSGLNLFLLNVGGGFPVQHTKPIPSMEEIGKAIEEAIDENLWFVHN \ No newline at end of file diff --git a/models/CatRange/benchmarks/retrained_comparators/suite_partition_utils.py b/models/CatRange/benchmarks/retrained_comparators/suite_partition_utils.py new file mode 100644 index 00000000..6fd21dbf --- /dev/null +++ b/models/CatRange/benchmarks/retrained_comparators/suite_partition_utils.py @@ -0,0 +1,108 @@ +#!/usr/bin/env python3 +"""Shared helpers for loading CatRange fold partitions into benchmark runners.""" + +from pathlib import Path +from typing import Iterable, Optional + +import pandas as pd + +import build_realkcat_kcat_benchmark_suite as suite_build +from benchmark_utils import safe_log10, stable_sequence_ids + + +def load_master_metadata(realkcat_root) -> pd.DataFrame: + """Load the CatRange master workbook with stable original indices.""" + realkcat_root = Path(realkcat_root).resolve() + master_path = realkcat_root / suite_build._MASTER_RAW_FILE + if not master_path.exists(): + raise FileNotFoundError(f"CatRange master workbook not found: {master_path}") + master_df = pd.read_excel(master_path, sheet_name="kcat_km_entries") + return master_df.reset_index().rename(columns={"index": "original_df_idx"}) + + +def _enrich_partition_df( + part_df: pd.DataFrame, + master_df: pd.DataFrame, + parameter: str, + fold: int, + split_name: str, +) -> pd.DataFrame: + merged = suite_build._normalize_partition_df(part_df) + merged = suite_build._merge_metadata(merged, master_df) + merged = merged.copy() + merged["split"] = split_name + merged["fold"] = int(fold) + merged["parameter"] = str(parameter) + merged["pair_id"] = [ + suite_build._build_pair_id(fold=fold, source=str(src), original_idx=int(idx)) + for src, idx in zip(merged["source"], merged["original_df_idx"]) + ] + merged["sequence_id"] = stable_sequence_ids(merged["sequence"]) + + if parameter == "kcat": + merged["true_value"] = pd.to_numeric(merged["kcat_Value"], errors="coerce") + merged["true_unit"] = merged["Unit_kcat"].fillna("s^(-1)") + else: + merged["true_value"] = pd.to_numeric(merged["km_Value"], errors="coerce") + merged["true_unit"] = merged["Unit_km"].fillna("M") + + merged["true_log10"] = safe_log10(merged["true_value"]) + merged["substrate_name"] = merged.get("substrate_name", "").fillna("") + merged["smiles"] = merged["smiles"].fillna("") + merged["sequence"] = merged["sequence"].fillna("") + return merged + + +def load_partition_sheet( + realkcat_root, + master_df: pd.DataFrame, + parameter: str, + embedding: str, + fold: int, + sheet_name: str, + split_name: str, +) -> pd.DataFrame: + """Load and enrich one CatRange workbook sheet.""" + workbook = suite_build._partition_workbook(Path(realkcat_root).resolve(), parameter, fold, embedding) + if not workbook.exists(): + raise FileNotFoundError(f"CatRange partition workbook not found: {workbook}") + part_df = pd.read_excel(workbook, sheet_name=sheet_name) + return _enrich_partition_df(part_df, master_df, parameter, fold, split_name) + + +def load_fold_splits( + realkcat_root, + parameter: str, + embedding: str, + fold: int, + split_names: Iterable[str] = ("train", "val", "test"), + master_df: Optional[pd.DataFrame] = None, +): + """Load multiple split sheets for one fold into enriched dataframes.""" + realkcat_root = Path(realkcat_root).resolve() + master_df = load_master_metadata(realkcat_root) if master_df is None else master_df + workbook = suite_build._partition_workbook(realkcat_root, parameter, fold, embedding) + if not workbook.exists(): + raise FileNotFoundError(f"CatRange partition workbook not found: {workbook}") + + sheet_map = { + "train": "train_partition", + "val": "val_partition", + "test": "test_partition", + } + + loaded = {} + for split_name in split_names: + if split_name not in sheet_map: + raise ValueError(f"Unsupported split name: {split_name}") + part_df = pd.read_excel(workbook, sheet_name=sheet_map[split_name]) + loaded[split_name] = _enrich_partition_df(part_df, master_df, parameter, fold, split_name) + return loaded + + +def combine_splits(split_frames, split_order: Iterable[str]) -> pd.DataFrame: + """Concatenate selected split dataframes in a stable order.""" + frames = [split_frames[name].copy() for name in split_order if name in split_frames] + if not frames: + return pd.DataFrame() + return pd.concat(frames, ignore_index=True) diff --git a/models/CatRange/catrange_model/CatRange_env_cpu.yml b/models/CatRange/catrange_model/CatRange_env_cpu.yml new file mode 100644 index 00000000..bda203d7 --- /dev/null +++ b/models/CatRange/catrange_model/CatRange_env_cpu.yml @@ -0,0 +1,43 @@ +name: CatRange_env_cpu +channels: + - pytorch + - conda-forge + - defaults + +dependencies: + - python=3.10 + + # ---- Core scientific stack ---- + - numpy=1.23.5 + - scipy=1.9.3 + - pandas=1.5.3 + - scikit-learn=1.1.3 + - imbalanced-learn=0.8.1 + - joblib=1.2.0 + - matplotlib=3.6.3 + - seaborn=0.11.2 + - openpyxl=3.1.2 + - xlsxwriter=3.0.3 + - xlrd=2.0.1 + + # ---- Jupyter ---- + - ipython=7.33.0 + - notebook=6.5.4 + - jupyterlab=3.6.1 + + # ---- Replace RAPIDS with CPU equivalents ---- + - dask=2023.3.2 + - distributed=2023.3.2.1 + - pyarrow=10.0.1 # needed for many cudf-like workflows + + # ---- PyTorch CPU stack ---- + - pytorch=2.4.0 + - torchvision=0.19.0 + - torchaudio=2.4.0 + - cpuonly # IMPORTANT: forces CPU build + + # ---- Utilities ---- + - shap + - texlive-core + - pip + diff --git a/models/CatRange/catrange_model/CatRange_env_gpu.yml b/models/CatRange/catrange_model/CatRange_env_gpu.yml new file mode 100644 index 00000000..cf7f76d4 --- /dev/null +++ b/models/CatRange/catrange_model/CatRange_env_gpu.yml @@ -0,0 +1,48 @@ +name: CatRange_env_gpu +channels: + - rapidsai + - nvidia + - pytorch + - conda-forge + - defaults +dependencies: + - python=3.10 + # Core scientific stack + - numpy=1.23.5 + - scipy=1.9.3 + - pandas=1.5.3 + - scikit-learn=1.1.3 + - imbalanced-learn=0.8.1 + - joblib=1.2.0 + - matplotlib=3.6.3 + - seaborn=0.11.2 + - openpyxl=3.1.2 + - xlsxwriter=3.0.3 + - xlrd=2.0.1 + + # Jupyter + - ipython=7.33.0 + - notebook=6.5.4 + - jupyterlab=3.6.1 + + # RAPIDS + - cudatoolkit=11.8 + - cudf=23.04 + - cuml=23.04 + - rmm=23.04 + - dask-cuda=23.04 + - dask=2023.3.2 + - distributed=2023.3.2.1 + + # PyTorch CUDA stack + - pytorch=2.4.0 + - pytorch-cuda=11.8 + - torchvision=0.19.0 + - torchaudio=2.4.0 + + # Utilities + - shap + - texlive-core + - pip + + diff --git a/models/CatRange/catrange_model/README.md b/models/CatRange/catrange_model/README.md new file mode 100644 index 00000000..439b9fe6 --- /dev/null +++ b/models/CatRange/catrange_model/README.md @@ -0,0 +1,313 @@ +# CatRange: Robust Prediction of Enzyme Variant Kinetic Ranges + +[![Python 3.9+](https://img.shields.io/badge/Python-3.9+-blue.svg)](https://www.python.org/downloads/) +[![PyTorch 2.0+](https://img.shields.io/badge/PyTorch-2.0+-red.svg)](https://pytorch.org/) +[![XGBoost 2.0+](https://img.shields.io/badge/XGBoost-2.0+-green.svg)](https://xgboost.readthedocs.io/) +[![License: MIT](https://img.shields.io/badge/License-MIT-yellow.svg)](LICENSE) +[![Status: Reproducible](https://img.shields.io/badge/Status-Reproducible-brightgreen.svg)](#reproducibility) + +**CatRange** is a reproducible machine-learning pipeline for predicting enzyme kinetic parameters โ€” kcat (catalytic constant) and KM (Michaelis constant) โ€” from curated enzymeโ€“substrate data. It combines protein-language-model embeddings with XGBoost classification to predict **log-scale kinetic ranges** rather than brittle point estimates. + +The curated enzyme-kinetics database supporting CatRange is now referred to as **CatLog**. CatLog is intended to be periodically refreshed by an agentic curation pipeline so benchmark folds, metadata, and future releases can trace back to a living data resource. + +--- + +## Quick Inference (Colab) + +For interactive inference from **raw enzyme sequence + Isomeric SMILES** โ€” no local install required: + +[![Open in Colab](https://colab.research.google.com/assets/colab-badge.svg)](https://colab.research.google.com/github/ssbio/CatRange/blob/main/CatRange_Inference_Interface.ipynb) + +The CatRange inference notebook handles embedding generation, model loading, and prediction end-to-end. Simply connect to a Colab runtime and follow the instructions. + + +--- + +## Table of Contents + +1. [Why Range/Class Prediction?](#why-rangeclass-prediction) +2. [Key Results](#key-results) +3. [Quick Inference (Colab)](#quick-inference-colab) +4. [Installation](#installation) +5. [Training](#training) +6. [Local Inference](#local-inference) +7. [Input Constraints](#input-constraints) +8. [Approach & Parameter Selection](#approach--parameter-selection) +9. [Repository Structure](#repository-structure) +10. [Reproducibility](#reproducibility) +11. [Citation](#citation) +12. [License](#license) +13. [FAQ](#faq) + +--- + +## Why Range/Class Prediction? + +Enzyme kinetics are intrinsically heterogeneous: kcat and KM can vary by orders of magnitude across family members and assay contexts. Experimental labels are condition-dependent (assay setup, cofactors, substrate analogs, mutation context), so exact scalar targets are often noisier than their mechanistic range. + +CatRange v1.2.0 therefore predicts **log-bin classes** as robust kinetic ranges: + +| Parameter | Classes | Rationale | +|-----------|---------|-----------| +| kcat | 8 | Captures turnover number across enzymatic regimes | +| KM | 6 | Captures substrate-affinity ranges | + +This preserves biochemical interpretability, improves robustness under distribution shift, and better matches practical decision-making for enzyme screening and prioritization. + +--- + + +## Installation + +### Prerequisites + +- Python 3.9โ€“3.11 +- pip or conda +- (Optional) CUDA-capable GPU for faster training + +### 1. Clone & enter the repository + +```bash +git clone https://github.com/TKAI-LAB-Mali/CatRange.git +cd CatRange +``` + +### 2. Create the environment + +**CPU only:** +```bash +conda env create --name CatRange_env_cpu -f CatRange_env_cpu.yml +conda activate CatRange_env_cpu +pip install -r requirements_cpu.txt +``` + +**GPU (CUDA 11.8+):** +```bash +conda env create --name CatRange_env_gpu -f CatRange_env_gpu.yml +conda activate CatRange_env_gpu +pip install -r requirements_gpu.txt +``` + +### 3. Install package entry points + +```bash +python3 -m pip install --no-deps -e . +``` + +This registers CatRange CLI commands (defined in `pyproject.toml`): +- `catrange-train` โ€” cross-validation training +- `catrange-predict` โ€” inference from precomputed embeddings + +The legacy `realkcat-train` and `realkcat-predict` aliases are also retained so existing environments and scripts keep working during the rename. + +Using `--no-deps` avoids re-resolving the environment after the conda + requirements setup above. This is important because upgrading to NumPy 2.x can break compiled packages such as `pyarrow`, `scikit-learn`, and `xgboost`. + +### 4. Verify + +```bash +python -c "from src.config import GLOBAL_SEED; print(f'Setup OK seed={GLOBAL_SEED}')" +catrange-train --help +catrange-predict --help +``` + +If you already see NumPy 2.x / `pyarrow` / `_ARRAY_API` errors, repair the environment with: + +```bash +python3 -m pip install "numpy<2" +python3 -m pip install --no-deps -e . +``` +--- + +## Training + +Each experiment is defined by a YAML config in `configs/`. All hyperparameters, data paths, and pipeline settings live in the config file โ€” no code changes needed. + +| Config | Parameter | Embedding | Role | +|--------|-----------|-----------|------| +| `kcat_esmc.yaml` | kcat | ESM-C (1152D) | **Primary** | +| `km_esmc.yaml` | KM | ESM-C (1152D) | **Primary** | +| `kcat_esm2.yaml` | kcat | ESM-2 (1280D) | Alternative | +| `km_esm2.yaml` | KM | ESM-2 (1280D) | Alternative | + +### Run training + +```bash +# Recommended (after pip install -e .) +catrange-train --config configs/kcat_esmc.yaml --device cuda + +# Or from source tree without install +PYTHONPATH=. python scripts/cv_train.py --config configs/kcat_esmc.yaml --device cuda +``` + +Outputs (models, metrics, holdout indices) are saved to `outputs//`. + +### XGBoost hyperparameters (Optuna-tuned) + +The YAML configs contain Optuna-tuned hyperparameters that should not be changed without re-tuning: + +| Hyperparameter | Value | +|----------------|-------| +| `n_estimators` | 1920 | +| `max_depth` | 11 | +| `learning_rate` | 0.00211 | +| `subsample` | 1.0 | +| `colsample_bytree` | 0.460 | +| `reg_alpha` | 1.118 | +| `reg_lambda` | 14.803 | + +Hard-negative mining with boost factor 100ร— and 20% fine-tune fraction is applied after the initial training pass. + +--- + +## Local Inference + +Local `catrange-predict` operates on **precomputed concatenated embeddings** (enzyme + substrate, `.pt` tensor files). It does **not** generate embeddings from raw sequence/SMILES โ€” use the [Colab notebook](#quick-inference-colab) for that. + +```bash +catrange-predict \ + --model outputs/kcat_esmc/models/kcat_esmc_fold5.pkl \ + --features path/to/concatenated_embeddings.pt \ + --output predictions.csv +``` + +--- + +## Input Constraints + +| Constraint | Value | +|------------|-------| +| Minimum sequence length | 9 | +| Maximum sequence length | 1022 | +| Maximum Isomeric SMILES length | 512 | + +--- + +## Approach & Parameter Selection + +### Embedding + +| Embedding | Dimensionality | Strengths | +|-----------|----------------|-----------| +| **ESM-C** (recommended) | 1152D | Structural encoding; +1โ€“2% accuracy over ESM-2 | +| ESM-2 (alternative) | 1280D | Language-model baseline; good for benchmarking | + +### Versioning + +| Version | Mode | Notes | +|---------|------|-------| +| **v1.2.0** (default) | Mechanistic mutation-aware | Graded mutation effects; recommended | +| v1.1.0 / v1.0.0 | Binary alanine | Over-simplified; benchmarking only | + +--- + +## Repository Structure + +``` +CatRange/ +โ”œโ”€โ”€ README.md +โ”œโ”€โ”€ pyproject.toml # Package metadata & CLI entry points +โ”œโ”€โ”€ setup.py +โ”œโ”€โ”€ requirements.txt +โ”œโ”€โ”€ requirements_cpu.txt +โ”œโ”€โ”€ requirements_gpu.txt +โ”œโ”€โ”€ CatRange_env_cpu.yml # Conda environment (CPU) +โ”œโ”€โ”€ CatRange_env_gpu.yml # Conda environment (GPU) +โ”œโ”€โ”€ LICENSE +โ”‚ +โ”œโ”€โ”€ configs/ # YAML experiment configs (single source of truth) +โ”‚ โ”œโ”€โ”€ kcat_esmc.yaml # kcat + ESM-C (PRIMARY) +โ”‚ โ”œโ”€โ”€ km_esmc.yaml # KM + ESM-C (PRIMARY) +โ”‚ โ”œโ”€โ”€ kcat_esm2.yaml # kcat + ESM-2 (alternative) +โ”‚ โ””โ”€โ”€ km_esm2.yaml # KM + ESM-2 (alternative) +โ”‚ +โ”œโ”€โ”€ src/ # Core Python package +โ”‚ โ”œโ”€โ”€ __init__.py +โ”‚ โ”œโ”€โ”€ config.py # Reference constants (GLOBAL_SEED=42) +โ”‚ โ”œโ”€โ”€ utils.py # Device, seed, I/O helpers +โ”‚ โ”œโ”€โ”€ data_pipeline.py # Dataset loading, SMOTE, holdout +โ”‚ โ”œโ”€โ”€ model_training.py # Model loading & prediction +โ”‚ โ””โ”€โ”€ evaluation.py # Metrics, e-accuracy, CV aggregation +โ”‚ +โ”œโ”€โ”€ scripts/ # Entry-point scripts +โ”‚ โ”œโ”€โ”€ cv_train.py # 5-fold cross-validation training +โ”‚ โ””โ”€โ”€ predict.py # Inference on new embeddings +โ”‚ +โ”œโ”€โ”€ data/ # Data directory +โ”‚ โ”œโ”€โ”€ raw/ +โ”‚ โ”œโ”€โ”€ processed/ +โ”‚ โ””โ”€โ”€ results/ +โ”‚ +โ”œโ”€โ”€ data_robust_v1/ # Curated training data (no OOD, no dups) +โ”‚ โ”œโ”€โ”€ data_split_curated_no_OOD_nodups_esmc/ +โ”‚ โ””โ”€โ”€ data_split_curated_no_OOD_nodups/ +โ”‚ +โ”œโ”€โ”€ outputs/ # Training outputs (models, metrics, plots) +โ””โ”€โ”€ logs/ # Training logs +``` + +--- + +## Reproducibility + +All random operations use a fixed global seed (`GLOBAL_SEED = 42`) with deterministic PyTorch settings (`cudnn.deterministic = True`). Running the same config twice produces identical outputs. + +```bash +# Run twice +catrange-train --config configs/kcat_esmc.yaml +catrange-train --config configs/kcat_esmc.yaml + +# Compare โ€” no diff means fully reproducible +diff outputs/kcat_esmc/results/crossval_summary.csv \ + outputs/kcat_esmc/results/crossval_summary.csv +``` +--- +## FAQ + +**Q: Why ESM-C over ESM-2?** +ESM-C provides 1โ€“2% better accuracy due to superior structural encoding. + +**Q: Can I train on CPU?** +Yes. Install with `requirements_cpu.txt` and pass `--device cpu`. + +**Q: How do I get exact result reproduction?** +Use the same config YAML, the same data directory, and the same environment. The fixed seed and deterministic settings ensure bitwise-identical outputs. + +**Q: Can I tune the hyperparameters?** +Yes โ€” edit the relevant YAML config. The shipped values are Optuna-tuned and recommended as-is. + +**Q: Does `catrange-predict` accept raw sequences?** +No. It expects precomputed concatenated embeddings (`.pt`). Use the [Colab notebook](#quick-inference-colab) for end-to-end inference from raw enzyme sequence + Isomeric SMILES. + +--- +## ๐Ÿ“š Citation + +If you use **CatRange** in your work, please cite the following: + +> ๐Ÿงฌ Anna Sajeevan K, Osinuga A, B A, Ferdous S, Shahreen N, Noor MS, Koneru S, Santos-Correa LM, Salehi R, Chowdhury NB, Aryee R,Calderon-Lopez B, Mali A, Saha R, Chowdhury R. +> **Robust Prediction of Enzyme Variant Kinetic Ranges with CatRange** +> *bioRxiv* [Preprint], 2025 Feb 15. doi: [10.1101/2025.02.10.637555](https://doi.org/10.1101/2025.02.10.637555) +> PMID: 39990461 ยท PMCID: PMC11844551 + +## License +This project is licensed under the MIT License. See the [LICENSE](LICENSE) file for details. + +**Contact & Support:** [GitHub Issues](https://github.com/TKAI-LAB-Mali/CatRange/issues) ยท [GitHub Discussions](https://github.com/TKAI-LAB-Mali/CatRange/discussions) + +*Last updated: February 27, 2026 ยท Version 1.2.0* + +

      +๐Ÿ“„ BibTeX + +```bibtex +@article{sajeevan2025robust, + author = {Sajeevan, Anna K and Osinuga, Abraham and B, A and Ferdous, Sakib and Shahreen, Nabia and Noor, Mohammed Sakib and Koneru, Shashank and Santos-Correa, Laura Mariana and Salehi, Rahil and Chowdhury, Niaz Bahar and Aryee, Randy and Calderon-Lopez, Brisa and Mali, Ankur and Saha, Rajib and Chowdhury, Ratul}, + title = {Robust Prediction of Enzyme Variant Kinetic Ranges with CatRange}, + journal = {bioRxiv}, + year = {2025}, + month = {Feb}, + day = {15}, + note = {Preprint}, + doi = {10.1101/2025.02.10.637555}, + pmid = {39990461}, + pmcid = {PMC11844551} +} diff --git a/models/CatRange/catrange_model/configs/kcat_esm2.yaml b/models/CatRange/catrange_model/configs/kcat_esm2.yaml new file mode 100644 index 00000000..0603a22b --- /dev/null +++ b/models/CatRange/catrange_model/configs/kcat_esm2.yaml @@ -0,0 +1,49 @@ +# ============================================================================ +# kcat prediction โ€” ESM-2 embeddings +# ============================================================================ +# Same Optuna-tuned hyperparameters; no deterministic_histogram +# ============================================================================ + +parameter: + name: kcat + n_classes: 8 + bin_edges: [0, 1.0e-8, 1.0e-2, 1.0e-1, 1.0e0, 1.0e1, 1.0e2, 1.0e3, 1.0e8] + +embedding: + model: esm2 + feature_split: 1280 + +data: + root_dir: data_robust_v1 + dataset_version: data_split_curated_no_OOD_nodups + n_folds: 5 + neg_split: [0.95, 0.025, 0.025] + holdout: + n_positive: 100 + n_negative: 10 + use_publication_neg_wt_indices: true # false = random; true = hardcoded publication indices + neg_wt_indices: [4982, 2356, 2008, 4546, 3046, 578, 4098, 4539, 4439, 2452] # ESM-2, no-OOD no-dups + smote: + enabled: true + k_neighbors: 5 + +model: + n_estimators: 1920 + max_depth: 11 + learning_rate: 0.0021099437081941153 + subsample: 1.0 + colsample_bytree: 0.4604393961508079 + reg_alpha: 1.1182596551965625 + reg_lambda: 14.80330404900776 + objective: "multi:softmax" + eval_metric: ["mlogloss"] + n_jobs: 1 + verbosity: 0 + early_stopping_rounds: 10 + class_imbalance_factor: 0.1 + hard_negative_mining: + enabled: true + boost_factor: 100.0 + finetune_fraction: 0.2 + +seed: 42 diff --git a/models/CatRange/catrange_model/configs/kcat_esmc.yaml b/models/CatRange/catrange_model/configs/kcat_esmc.yaml new file mode 100644 index 00000000..3bcbe7e6 --- /dev/null +++ b/models/CatRange/catrange_model/configs/kcat_esmc.yaml @@ -0,0 +1,52 @@ +# ============================================================================ +# kcat prediction โ€” ESM-C embeddings (PRIMARY) +# ============================================================================ +# Optuna-tuned hyperparameters (Trial 9, objective=0.6119) +# Publication section "e" settings +# ============================================================================ + +parameter: + name: kcat + n_classes: 8 + bin_edges: [0, 1.0e-8, 1.0e-2, 1.0e-1, 1.0e0, 1.0e1, 1.0e2, 1.0e3, 1.0e8] + +embedding: + model: esmc + feature_split: 1152 # first 1152D = ESM-C, rest = auxiliary + +data: + root_dir: data_robust_v1 + dataset_version: data_split_curated_no_OOD_nodups_esmc + n_folds: 5 + neg_split: [0.95, 0.025, 0.025] # train / val / test + holdout: + n_positive: 100 + n_negative: 10 + use_publication_neg_wt_indices: true # false = random; true = hardcoded publication indices + neg_wt_indices: [542, 3403, 794, 3136, 1361, 2069, 1023, 244, 561, 2130] # ESM-C, no-OOD no-dups + smote: + enabled: true + k_neighbors: 5 + +model: + # ---- Optuna-tuned XGBoost params (DO NOT change without re-tuning) ---- + n_estimators: 1920 + max_depth: 11 + learning_rate: 0.0021099437081941153 + subsample: 1.0 + colsample_bytree: 0.4604393961508079 + reg_alpha: 1.1182596551965625 + reg_lambda: 14.80330404900776 + objective: "multi:softmax" + eval_metric: ["mlogloss"] + n_jobs: 1 + verbosity: 0 + deterministic_histogram: true # ESM-C only + early_stopping_rounds: 10 + class_imbalance_factor: 0.1 # weight reduction for ALL neg samples + hard_negative_mining: + enabled: true + boost_factor: 100.0 + finetune_fraction: 0.2 + +seed: 42 diff --git a/models/CatRange/catrange_model/configs/km_esm2.yaml b/models/CatRange/catrange_model/configs/km_esm2.yaml new file mode 100644 index 00000000..d7c93961 --- /dev/null +++ b/models/CatRange/catrange_model/configs/km_esm2.yaml @@ -0,0 +1,49 @@ +# ============================================================================ +# Km prediction โ€” ESM-2 embeddings +# ============================================================================ +# Same Optuna-tuned hyperparameters; no deterministic_histogram +# ============================================================================ + +parameter: + name: km + n_classes: 6 + bin_edges: [1.0e-14, 1.0e-5, 1.0e-4, 1.0e-3, 1.0e-2, 1.0e-1, 1.0e4] + +embedding: + model: esm2 + feature_split: 1280 + +data: + root_dir: data_robust_v1 + dataset_version: data_split_curated_no_OOD_nodups + n_folds: 5 + neg_split: [0.95, 0.025, 0.025] + holdout: + n_positive: 100 + n_negative: 10 + use_publication_neg_wt_indices: true # false = random; true = hardcoded publication indices + neg_wt_indices: [4982, 2356, 2008, 4546, 3046, 578, 4098, 4539, 4439, 2452] # ESM-2, no-OOD no-dups + smote: + enabled: true + k_neighbors: 5 + +model: + n_estimators: 1920 + max_depth: 11 + learning_rate: 0.0021099437081941153 + subsample: 1.0 + colsample_bytree: 0.4604393961508079 + reg_alpha: 1.1182596551965625 + reg_lambda: 14.80330404900776 + objective: "multi:softmax" + eval_metric: ["mlogloss"] + n_jobs: 1 + verbosity: 0 + early_stopping_rounds: 10 + class_imbalance_factor: 0.1 + hard_negative_mining: + enabled: true + boost_factor: 100.0 + finetune_fraction: 0.2 + +seed: 42 diff --git a/models/CatRange/catrange_model/configs/km_esmc.yaml b/models/CatRange/catrange_model/configs/km_esmc.yaml new file mode 100644 index 00000000..0cf00a83 --- /dev/null +++ b/models/CatRange/catrange_model/configs/km_esmc.yaml @@ -0,0 +1,50 @@ +# ============================================================================ +# Km prediction โ€” ESM-C embeddings +# ============================================================================ +# Same Optuna-tuned hyperparameters as kcat +# ============================================================================ + +parameter: + name: km + n_classes: 6 + bin_edges: [1.0e-14, 1.0e-5, 1.0e-4, 1.0e-3, 1.0e-2, 1.0e-1, 1.0e4] + +embedding: + model: esmc + feature_split: 1152 + +data: + root_dir: data_robust_v1 + dataset_version: data_split_curated_no_OOD_nodups_esmc + n_folds: 5 + neg_split: [0.95, 0.025, 0.025] + holdout: + n_positive: 100 + n_negative: 10 + use_publication_neg_wt_indices: true # false = random; true = hardcoded publication indices + neg_wt_indices: [542, 3403, 794, 3136, 1361, 2069, 1023, 244, 561, 2130] # ESM-C, no-OOD no-dups + smote: + enabled: true + k_neighbors: 5 + +model: + n_estimators: 1920 + max_depth: 11 + learning_rate: 0.0021099437081941153 + subsample: 1.0 + colsample_bytree: 0.4604393961508079 + reg_alpha: 1.1182596551965625 + reg_lambda: 14.80330404900776 + objective: "multi:softmax" + eval_metric: ["mlogloss"] + n_jobs: 1 + verbosity: 0 + deterministic_histogram: true + early_stopping_rounds: 10 + class_imbalance_factor: 0.1 + hard_negative_mining: + enabled: true + boost_factor: 100.0 + finetune_fraction: 0.2 + +seed: 42 diff --git a/models/CatRange/catrange_model/pyproject.toml b/models/CatRange/catrange_model/pyproject.toml new file mode 100644 index 00000000..542f37dc --- /dev/null +++ b/models/CatRange/catrange_model/pyproject.toml @@ -0,0 +1,114 @@ +[build-system] +requires = ["setuptools>=65.0", "wheel"] +build-backend = "setuptools.build_meta" + +[project] +name = "catrange" +version = "1.2.0" +description = "Mutation-aware kinetic range prediction for enzymes using CatRange" +readme = "README.md" +requires-python = ">=3.9" +license = {text = "MIT"} +authors = [ + {name = "Abraham Osinuga", email = "oauife.abraham@gmail.com"} +] +keywords = [ + "bioinformatics", + "machine-learning", + "enzyme-engineering", + "kinetic-parameters", + "deep-learning", + "pytorch" +] +classifiers = [ + "Programming Language :: Python :: 3", + "Programming Language :: Python :: 3.9", + "Programming Language :: Python :: 3.10", + "Programming Language :: Python :: 3.11", + "License :: OSI Approved :: MIT License", + "Operating System :: OS Independent", + "Topic :: Scientific/Engineering :: Bio-Informatics", + "Topic :: Scientific/Engineering :: Artificial Intelligence", + "Intended Audience :: Science/Research", +] + +dependencies = [ + "torch>=2.0.0", + "numpy>=1.22.0,<2", + "pandas>=2.0.0", + "scikit-learn>=1.3.0", + "xgboost>=2.0.0", + "imbalanced-learn>=0.11.0", + "matplotlib>=3.7.0", + "seaborn>=0.12.0", + "PyYAML>=6.0", + "pyyaml-include>=1.3", + "tqdm>=4.65.0", +] + +[project.optional-dependencies] +dev = [ + "pytest>=7.4.0", + "pytest-cov>=4.1.0", + "black>=23.7.0", + "flake8>=6.0.0", + "pylint>=2.17.0", +] +docs = [ + "sphinx>=7.0.0", + "sphinx-rtd-theme>=1.3.0", +] + +[project.urls] +Homepage = "https://github.com/TKAI-LAB-Mali/CatRange" +Documentation = "https://github.com/TKAI-LAB-Mali/CatRange" +Repository = "https://github.com/TKAI-LAB-Mali/CatRange.git" +Issues = "https://github.com/TKAI-LAB-Mali/CatRange/issues" + +[project.scripts] +catrange-train = "scripts.cv_train:main" +catrange-predict = "scripts.predict:main" +realkcat-train = "scripts.cv_train:main" +realkcat-predict = "scripts.predict:main" + +[tool.setuptools] +packages = ["src", "scripts"] + +[tool.black] +line-length = 100 +target-version = ['py39', 'py310', 'py311'] +include = '\.pyi?$' +extend-exclude = ''' +/( + # directories + \.eggs + | \.git + | \.hg + | \.mypy_cache + | \.tox + | \.venv + | build + | dist +)/ +''' + +[tool.pytest.ini_options] +testpaths = ["tests"] +python_files = "test_*.py" +python_classes = "Test*" +python_functions = "test_*" +addopts = "--strict-markers" + +[tool.coverage.run] +source = ["src"] +omit = ["*/tests/*", "*/__init__.py"] + +[tool.coverage.report] +exclude_lines = [ + "pragma: no cover", + "def __repr__", + "raise AssertionError", + "raise NotImplementedError", + "if __name__ == .__main__.:", + "if TYPE_CHECKING:", +] diff --git a/models/CatRange/catrange_model/requirements.txt b/models/CatRange/catrange_model/requirements.txt new file mode 100644 index 00000000..189f3218 --- /dev/null +++ b/models/CatRange/catrange_model/requirements.txt @@ -0,0 +1,35 @@ +# CatRange Requirements +# Python 3.9-3.11 +# Core ML & Numerical Computing +torch==2.1.2 +numpy==1.24.3 +pandas==2.0.3 +scikit-learn==1.3.2 +xgboost==2.0.2 + +# Data Preprocessing +imbalanced-learn==0.11.0 + +# Visualization +matplotlib==3.7.2 +seaborn==0.12.2 + +# Configuration +PyYAML==6.0.1 +pyyaml-include==1.3.1 + +# Model Persistence +joblib==1.3.2 + +# Utilities +tqdm==4.65.0 +python-dateutil==2.8.2 + +# Optional: Testing +# pytest==7.4.0 +# pytest-cov==4.1.0 + +# Optional: Code Quality +# black==23.7.0 +# flake8==6.0.0 +# pylint==2.17.0 diff --git a/models/CatRange/catrange_model/requirements_cpu.txt b/models/CatRange/catrange_model/requirements_cpu.txt new file mode 100644 index 00000000..a12e9d42 --- /dev/null +++ b/models/CatRange/catrange_model/requirements_cpu.txt @@ -0,0 +1,36 @@ +# ------------------------------------------------------- +# PyTorch Geometric (CPU) +# ------------------------------------------------------- +--find-links https://data.pyg.org/whl/torch-2.4.0+cpu.html +torch_geometric +torch_scatter +torch_sparse +torch_cluster +torch_spline_conv + +# ------------------------------------------------------- +# Other pip packages +# ------------------------------------------------------- +numpy<2 +alembic==1.16.4 +annoy==1.17.3 +ansicolors==1.1.8 +colorlog==6.9.0 +entrypoints==0.4 +fair-esm==2.0.0 +greenlet==3.2.4 +mako==1.3.10 +optuna==4.4.0 +pacmap==0.6.2 +papermill==2.6.0 +pickle-mixin==1.0.2 +sqlalchemy==2.0.43 +tenacity==9.1.2 +treelite-runtime==3.2.0 +tzdata==2025.2 +xgboost==2.1.4 + + +# python -c "import torch; print(torch.cuda.is_available())" # should be False +# python -c "import torch_geometric; print('PyG CPU OK')" +# python -c "import xgboost; print(xgboost.__version__)" diff --git a/models/CatRange/catrange_model/requirements_gpu.txt b/models/CatRange/catrange_model/requirements_gpu.txt new file mode 100644 index 00000000..b0ba23ed --- /dev/null +++ b/models/CatRange/catrange_model/requirements_gpu.txt @@ -0,0 +1,39 @@ +# ------------------------------------------------------- +# PyTorch Geometric CUDA wheels (for torch 2.4.0 + cu118) +# ------------------------------------------------------- +--find-links https://data.pyg.org/whl/torch-2.4.0+cu118.html + +# PyG stack +pyg_lib +torch_scatter +torch_sparse +torch_cluster +torch_spline_conv +torch_geometric + +# ------------------------------------------------------- +# Other pip packages +# ------------------------------------------------------- +numpy<2 +alembic==1.16.4 +annoy==1.17.3 +ansicolors==1.1.8 +colorlog==6.9.0 +entrypoints==0.4 +fair-esm==2.0.0 +greenlet==3.2.4 +mako==1.3.10 +optuna==4.4.0 +pacmap==0.6.2 +papermill==2.6.0 +pickle-mixin==1.0.2 +sqlalchemy==2.0.43 +tenacity==9.1.2 +treelite-runtime==3.2.0 +tzdata==2025.2 +xgboost==2.1.4 + + +# python -c "import torch; print(torch.__version__, torch.cuda.is_available())" +# python -c "import torch_geometric; print('PyG OK')" +# python -c "import xgboost; print(xgboost.__version__)" diff --git a/models/CatRange/catrange_model/scripts/__init__.py b/models/CatRange/catrange_model/scripts/__init__.py new file mode 100644 index 00000000..adba4998 --- /dev/null +++ b/models/CatRange/catrange_model/scripts/__init__.py @@ -0,0 +1 @@ +"""Scripts for CatRange training and inference.""" diff --git a/models/CatRange/catrange_model/scripts/cv_train.py b/models/CatRange/catrange_model/scripts/cv_train.py new file mode 100644 index 00000000..50532aef --- /dev/null +++ b/models/CatRange/catrange_model/scripts/cv_train.py @@ -0,0 +1,788 @@ +#!/usr/bin/env python +""" +Comprehensive Cross-Validation Training Script for CatRange. + +Faithfully reproduces the publication training pipeline (section "e"): +1. Load all data (WT, MD, Neg pools, PafA, OOD) +2. Create proportional holdout set before CV +3. Relabel negatives via hybrid policy (using full neg pool with WT values) +4. Split negatives 95/2.5/2.5 (publication split) +5. 5-fold stratified CV (composite class x source stratification) +6. Per fold: Add WT counterparts + PafA to positives -> Combine with neg -> SMOTE + -> Standardize -> Weight (balanced + 0.1 neg reduction) -> Train XGBoost -> HNM +7. Evaluate on: test fold, holdout, OOD, PafA, seq-ID thresholds +8. Fold 5 designated as final public model (ESM-C) + +Publication settings: + - SMOTE: True (default) + - Negative weight reduction: 0.1 + - Fold split: 80% train / 10% val / 10% test + - Negative split: 95% train / 2.5% val / 2.5% test + - WT counterparts added to positive partition + - PafA added to positive partition (train + val, not test) + - XGBoost: Optuna-tuned params (n_estimators=1920, max_depth=11, etc.) + +Usage: + python -m scripts.cv_train --config configs/kcat_esmc.yaml + python -m scripts.cv_train --config configs/km_esmc.yaml + python -m scripts.cv_train --config configs/kcat_esm2.yaml + python -m scripts.cv_train --config configs/km_esm2.yaml +""" + +import argparse +import json +import warnings +from collections import Counter +from pathlib import Path +from datetime import datetime + +def _load_runtime_dependencies(): + """Import heavy runtime dependencies only after CLI args are parsed.""" + global yaml, np, pd, torch, xgb, joblib + global StratifiedKFold, train_test_split, compute_class_weight, LabelEncoder + global set_seed, check_device, print_device_info, tensor_to_numpy, safe_load + global TensorDatasetSimple, extract_tensors, load_all_data + global create_holdout_set_proportional, relabel_negatives_hybrid + global apply_smote, get_train_stats_separate, standardize_array + global evaluate_fold, calculate_e_accuracy, aggregate_cv_results + + if globals().get("xgb") is not None: + return + + import yaml as _yaml + import numpy as _np + import pandas as _pd + import torch as _torch + import xgboost as _xgb + import joblib as _joblib + from sklearn.model_selection import StratifiedKFold as _StratifiedKFold, train_test_split as _train_test_split + from sklearn.utils.class_weight import compute_class_weight as _compute_class_weight + from sklearn.preprocessing import LabelEncoder as _LabelEncoder + + from src.utils import ( + set_seed as _set_seed, + check_device as _check_device, + print_device_info as _print_device_info, + tensor_to_numpy as _tensor_to_numpy, + safe_load as _safe_load, + ) + from src.data_pipeline import ( + TensorDatasetSimple as _TensorDatasetSimple, + extract_tensors as _extract_tensors, + load_all_data as _load_all_data, + create_holdout_set_proportional as _create_holdout_set_proportional, + relabel_negatives_hybrid as _relabel_negatives_hybrid, + apply_smote as _apply_smote, + get_train_stats_separate as _get_train_stats_separate, + standardize_array as _standardize_array, + ) + from src.evaluation import ( + evaluate_fold as _evaluate_fold, + calculate_e_accuracy as _calculate_e_accuracy, + aggregate_cv_results as _aggregate_cv_results, + ) + + yaml = _yaml + np = _np + pd = _pd + torch = _torch + xgb = _xgb + joblib = _joblib + StratifiedKFold = _StratifiedKFold + train_test_split = _train_test_split + compute_class_weight = _compute_class_weight + LabelEncoder = _LabelEncoder + set_seed = _set_seed + check_device = _check_device + print_device_info = _print_device_info + tensor_to_numpy = _tensor_to_numpy + safe_load = _safe_load + TensorDatasetSimple = _TensorDatasetSimple + extract_tensors = _extract_tensors + load_all_data = _load_all_data + create_holdout_set_proportional = _create_holdout_set_proportional + relabel_negatives_hybrid = _relabel_negatives_hybrid + apply_smote = _apply_smote + get_train_stats_separate = _get_train_stats_separate + standardize_array = _standardize_array + evaluate_fold = _evaluate_fold + calculate_e_accuracy = _calculate_e_accuracy + aggregate_cv_results = _aggregate_cv_results + +warnings.filterwarnings("ignore") + + +# ============================================================================ +# HARD NEGATIVE MINING (matches original train_model() function) +# ============================================================================ +def apply_hard_negative_mining(model, X_train, y_train, X_val, y_val, + sample_weights, val_weights, params, + boost_factor=100.0, finetune_fraction=0.2): + """Fine-tune model on misclassified (hard negative) samples. + + Matches original: uses weight_map from sample_weights (which already + includes the 0.1 neg reduction). Boosted weights = weight_map[label] * boost_factor. + """ + train_preds = model.predict(X_train) + hard_mask = (train_preds != y_train) + X_hard = X_train[hard_mask] + y_hard = y_train[hard_mask] + + if len(X_hard) == 0: + print(" [HNM] No hard negatives found, skipping.") + return model + + print(f" [HNM] Found {len(X_hard)} hard negatives; boost_factor={boost_factor}") + + # Build weight_map from sample_weights (matches original behavior: + # picks first weight encountered per class from shuffled data) + weight_map = {} + for label, weight in zip(y_train, sample_weights): + if label not in weight_map: + weight_map[label] = weight + + boosted_weights = np.array([weight_map.get(l, 1.0) * boost_factor for l in y_hard]) + + X_comb = np.vstack([X_train, X_hard]) + y_comb = np.hstack([y_train, y_hard]) + w_comb = np.hstack([sample_weights, boosted_weights]) + + booster = model.get_booster() + if hasattr(model, "best_iteration") and model.best_iteration is not None: + orig_rounds = model.best_iteration + 1 + else: + orig_rounds = len(booster.get_dump()) + + ft_rounds = max(10, int(finetune_fraction * orig_rounds)) + print(f" [HNM] Original rounds: {orig_rounds}, fine-tuning: {ft_rounds}") + + raw_params = {k: v for k, v in params.items() + if k not in ["n_estimators", "early_stopping_rounds"]} + + dtrain = xgb.DMatrix(X_comb, label=y_comb, weight=w_comb) + dval = xgb.DMatrix(X_val, label=y_val, weight=val_weights) + + booster_ft = xgb.train( + raw_params, dtrain, + num_boost_round=ft_rounds, + early_stopping_rounds=10, + evals=[(dval, "validation")], + xgb_model=booster, + verbose_eval=False, + ) + + # Re-wrap booster into XGBClassifier (matches original) + model._Booster = booster_ft + model._le = LabelEncoder().fit(y_comb) + print(" [HNM] Fine-tuning complete.") + return model + + +# ============================================================================ +# HELPERS +# ============================================================================ +def _build_config(raw): + """Build flat config dict from YAML. YAML is the single source of truth.""" + model = raw.get("model", {}) + data = raw.get("data", {}) + emb = raw.get("embedding", {}) + param = raw.get("parameter", {}) + hnm = model.get("hard_negative_mining", {}) + smote = data.get("smote", {}) + holdout = data.get("holdout", {}) + + # ---- XGBoost parameters ------------------------------------------------ + xgb_keys = ["n_estimators", "max_depth", "learning_rate", "subsample", + "colsample_bytree", "objective", "eval_metric", + "n_jobs", "verbosity"] + xgb_params = {k: model[k] for k in xgb_keys if k in model} + # YAML uses reg_alpha / reg_lambda; XGBoost wants alpha / lambda + if "reg_alpha" in model: + xgb_params["alpha"] = model["reg_alpha"] + if "reg_lambda" in model: + xgb_params["lambda"] = model["reg_lambda"] + xgb_params["random_state"] = raw.get("seed", 42) + xgb_params["num_class"] = param.get("n_classes", 8) + + return { + "seed": raw.get("seed", 42), + "param_type": str(param.get("name", "kcat")).lower(), + "embedding_type": str(emb.get("model", "esmc")).lower(), + "split_dim": emb.get("feature_split", 1152), + "n_folds": data.get("n_folds", 5), + "n_classes": param.get("n_classes", 8), + "holdout_n_positive": holdout.get("n_positive", 100), + "holdout_n_negative": holdout.get("n_negative", 10), + "use_pub_neg_wt_idx": holdout.get("use_publication_neg_wt_indices", False), + "neg_wt_indices": holdout.get("neg_wt_indices", None), + "smote_enabled": smote.get("enabled", True), + "smote_k_neighbors": smote.get("k_neighbors", 5), + "class_imbalance_factor":model.get("class_imbalance_factor", 0.1), + "early_stopping_rounds": model.get("early_stopping_rounds", 10), + "deterministic_histogram":model.get("deterministic_histogram", False), + "hnm_enabled": hnm.get("enabled", True), + "hnm_boost_factor": hnm.get("boost_factor", 100.0), + "hnm_finetune_fraction": hnm.get("finetune_fraction", 0.2), + "xgb_params": xgb_params, + } + + +# ============================================================================ +# MAIN TRAINING +# ============================================================================ +def main(): + parser = argparse.ArgumentParser(description="CatRange CV Training (Publication Pipeline)") + parser.add_argument("--config", type=str, required=True, help="Path to YAML config") + parser.add_argument("--device", type=str, choices=["auto", "cuda", "cpu"], default="auto") + parser.add_argument("--output-dir", type=str, default="outputs") + parser.add_argument("--final-fold", type=int, default=5, help="Fold to designate as final model") + parser.add_argument("--no-smote", action="store_true", default=False, + help="Disable SMOTE oversampling (publication default: enabled)") + parser.add_argument("--no-synthetic-negatives", action="store_true", default=False, + help="Ablation: exclude synthetic catalytic-site alanine negatives and WT counterparts") + args = parser.parse_args() + + try: + _load_runtime_dependencies() + except Exception as exc: + parser.exit( + 1, + "CatRange training dependencies failed to import. " + "If this environment was upgraded to NumPy 2.x, repair it with " + "`python3 -m pip install \"numpy<2\"` and reinstall the package entry points " + "with `python3 -m pip install --no-deps -e .`.\n" + f"Original import error: {exc}\n", + ) + + # ======================================================================== + # SETUP + # ======================================================================== + print("=" * 70) + print("CatRange Cross-Validation Training (Publication Pipeline)") + print("=" * 70) + + with open(args.config, "r") as f: + config = yaml.safe_load(f) + cfg = _build_config(config) + + # Core settings from YAML (single source of truth) + param_type = cfg["param_type"] + embedding_type = cfg["embedding_type"] + split_dim = cfg["split_dim"] + n_folds = cfg["n_folds"] + seed = cfg["seed"] + xgb_params = cfg["xgb_params"] + + use_smote = cfg["smote_enabled"] and not args.no_smote + use_synthetic_negatives = not args.no_synthetic_negatives + + device = check_device() if args.device == "auto" else torch.device(args.device) + print_device_info(device) + set_seed(seed) + print(f"Random seed: {seed}") + + print(f"Parameter: {param_type}") + print(f"Embedding: {embedding_type} (split_dim={split_dim})") + print(f"CV folds: {n_folds}") + print(f"Final model fold: {args.final_fold}") + print(f"SMOTE: {'enabled (publication default)' if use_smote else 'DISABLED'}") + print(f"Synthetic negatives: {'enabled (publication default)' if use_synthetic_negatives else 'DISABLED'}") + print(f"Neg weight reduction: {cfg['class_imbalance_factor']}") + + # XGBoost params from YAML (Optuna-tuned) + xgb_params["tree_method"] = "gpu_hist" if device.type == "cuda" else "hist" + if cfg["deterministic_histogram"]: + xgb_params["deterministic_histogram"] = True + print(f"XGBoost: n_est={xgb_params.get('n_estimators')}, " + f"depth={xgb_params['max_depth']}, lr={xgb_params['learning_rate']:.6f}") + + # Output directories + output_dir = Path(args.output_dir) / f"{param_type}_{embedding_type}" + model_dir = output_dir / "models" + results_dir = output_dir / "results" + plots_dir = output_dir / "plots" + for d in [model_dir, results_dir, plots_dir]: + d.mkdir(parents=True, exist_ok=True) + + # ======================================================================== + # LOAD DATA + # ======================================================================== + print("\n" + "=" * 70) + print("DATA LOADING") + print("=" * 70) + + data = load_all_data(embedding_type=embedding_type, param_type=param_type, device=device) + X_wt, y_wt = data["wt"] + X_md, y_md = data["md"] + data_dir = data["data_dir"] + label_idx = data["label_idx"] + + # ======================================================================== + # HOLDOUT CREATION (before CV) + # ======================================================================== + print("\n" + "=" * 70) + print("HOLDOUT SET CREATION") + print("=" * 70) + + set_seed(seed) + neg_test_ds = TensorDatasetSimple(*data["neg_test"]) if use_synthetic_negatives else None + + holdout, (X_wt, y_wt), (X_md, y_md), neg_test_updated, hold_indices = \ + create_holdout_set_proportional( + X_wt, y_wt, X_md, y_md, + neg_test_ds=neg_test_ds, + n_hold=cfg["holdout_n_positive"], + n_neg_hold=cfg["holdout_n_negative"] if use_synthetic_negatives else 0, + device=device, seed=seed, + ) + + if use_synthetic_negatives: + # ---- WT-counterpart negative holdout (for catalytic-inference eval) ---- + # In the publication, 10 hardcoded indices into negative_pool_wt_seq + # are used to create a WT-counterpart holdout for drop-prediction checks. + X_wt_counterparts_all, y_wt_counterparts_all = data["neg_wtseq_wtvals"] + use_pub_neg_wt = cfg["use_pub_neg_wt_idx"] + neg_wt_idx_list = cfg["neg_wt_indices"] + + if use_pub_neg_wt and neg_wt_idx_list is not None: + neg_wt_idx = torch.tensor(neg_wt_idx_list, dtype=torch.long) + print(f"[Holdout] Using publication neg-WT indices: {neg_wt_idx_list}") + else: + # Fallback: random indices (same count as neg holdout) + torch.manual_seed(seed + 1) # offset seed to avoid collision with pos holdout + neg_wt_idx = torch.randperm(len(X_wt_counterparts_all))[:cfg["holdout_n_negative"]] + print(f"[Holdout] Using random neg-WT indices: {neg_wt_idx.tolist()}") + + neg_holdout_wt_X = X_wt_counterparts_all[neg_wt_idx].to(device) + neg_holdout_wt_y = y_wt_counterparts_all[neg_wt_idx].to(device) + holdout["X_neg_wt"] = neg_holdout_wt_X + holdout["y_neg_wt"] = neg_holdout_wt_y + hold_indices["neg_wt"] = neg_wt_idx.cpu().numpy() + print(f"[Holdout] Neg-WT counterpart holdout: {len(neg_wt_idx)} samples") + else: + holdout["X_neg_wt"] = None + holdout["y_neg_wt"] = None + hold_indices["neg_wt"] = np.array([], dtype=int) + print("[Holdout] Synthetic negative holdout disabled for ablation") + + # Build combined positive pool (WT + MD) after holdout removal + X_pos = torch.cat([X_wt, X_md], dim=0) + y_pos = torch.cat([y_wt, y_md], dim=0) + source_labels = torch.cat([torch.zeros(len(X_wt)), torch.ones(len(X_md))]).long() + + print(f"Positive pool (after holdout): {X_pos.shape}") + print(f" WT: {len(X_wt)}, MD: {len(X_md)}") + + # ======================================================================== + # NEGATIVE RELABELLING (full pool, aligned files) + # ======================================================================== + print("\n" + "=" * 70) + print("NEGATIVE RELABELLING") + print("=" * 70) + + if use_synthetic_negatives: + # All three negative pool files are aligned (same 5278 samples, same order): + # neg_full_drops: (X_mutant_features, drops_binary) + # neg_mdseq_wtvals: (X_mutant_features, wt_kcat_bins) - same X as drops + # neg_wtseq_wtvals: (X_wt_features, wt_kcat_bins) - WT counterparts + X_neg_full, y_neg_drops = data["neg_full_drops"] # mutant features + drops + _, y_neg_wt = data["neg_full_wtvals"] # WT kcat/km bins + X_wt_counterparts, y_wt_counterparts = data["neg_wtseq_wtvals"] # WT features + bins + + # Relabel full pool using hybrid policy + y_neg_relabelled = relabel_negatives_hybrid( + y_neg_wt, y_neg_drops, kparam=param_type, seed=seed) + + print(f"Full neg pool: {len(X_neg_full)} samples relabelled") + unique, counts = np.unique(y_neg_relabelled.numpy(), return_counts=True) + print(f"New label distribution: {dict(zip(unique.tolist(), counts.tolist()))}") + + # Split negatives 95% / 2.5% / 2.5% (publication split) + n_neg = len(X_neg_full) + n_neg_tr = int(0.95 * n_neg) + n_neg_va = int(0.975 * n_neg) - n_neg_tr + + rng_neg = np.random.default_rng(seed) + perm_neg = rng_neg.permutation(n_neg) + idx_neg_tr = perm_neg[:n_neg_tr] + idx_neg_va = perm_neg[n_neg_tr:n_neg_tr + n_neg_va] + idx_neg_te = perm_neg[n_neg_tr + n_neg_va:] + + # Relabelled negatives (mutant features + hybrid labels) + X_neg_tr = X_neg_full[idx_neg_tr]; y_neg_tr = y_neg_relabelled[idx_neg_tr].to(device) + X_neg_va = X_neg_full[idx_neg_va]; y_neg_va = y_neg_relabelled[idx_neg_va].to(device) + X_neg_te = X_neg_full[idx_neg_te]; y_neg_te = y_neg_relabelled[idx_neg_te].to(device) + + # WT counterparts (WT features + WT kcat/km bins) - added to positives + X_wt_ctr_tr = X_wt_counterparts[idx_neg_tr]; y_wt_ctr_tr = y_wt_counterparts[idx_neg_tr].to(device) + X_wt_ctr_va = X_wt_counterparts[idx_neg_va]; y_wt_ctr_va = y_wt_counterparts[idx_neg_va].to(device) + + print(f"Neg splits: train={len(X_neg_tr)}, val={len(X_neg_va)}, test={len(X_neg_te)}") + print(f"WT counterparts: train={len(X_wt_ctr_tr)}, val={len(X_wt_ctr_va)}") + else: + X_neg_tr = X_pos[:0]; y_neg_tr = y_pos[:0] + X_neg_va = X_pos[:0]; y_neg_va = y_pos[:0] + X_neg_te = X_pos[:0]; y_neg_te = y_pos[:0] + X_wt_ctr_tr = X_pos[:0]; y_wt_ctr_tr = y_pos[:0] + X_wt_ctr_va = X_pos[:0]; y_wt_ctr_va = y_pos[:0] + print("Synthetic negative relabelling skipped for ablation") + + # ======================================================================== + # PafA DATA + # ======================================================================== + has_pafa = "pafa_train" in data + if has_pafa: + X_pafa_tr, y_pafa_tr = data["pafa_train"] + X_pafa_va, y_pafa_va = data["pafa_val"] + X_pafa_te, y_pafa_te = data["pafa_test"] + print(f"\nPafA: train={len(X_pafa_tr)}, val={len(X_pafa_va)}, test={len(X_pafa_te)}") + + # ======================================================================== + # CROSS-VALIDATION + # ======================================================================== + print("\n" + "=" * 70) + print(f"STARTING {n_folds}-FOLD CROSS-VALIDATION") + print("=" * 70) + + # Composite stratification labels: "{class}_{source}" for balanced WT/MD per fold + strat_labels = np.array([f"{int(y)}_{int(s)}" for y, s + in zip(y_pos.cpu().numpy(), source_labels.cpu().numpy())]) + + # Filter strata with = n_folds for sl in strat_labels]) + if not valid_mask.all(): + n_filtered = (~valid_mask).sum() + print(f"[CV] Filtered {n_filtered} samples with <{n_folds}-member strata") + + skf = StratifiedKFold(n_splits=n_folds, shuffle=True, random_state=seed) + fold_results = [] + fold_holdout_results = [] + fold_pafa_results = [] + fold_ood_results = [] + + X_pos_valid = X_pos[valid_mask] + y_pos_valid = y_pos[valid_mask] + strat_valid = strat_labels[valid_mask] + valid_indices = np.where(valid_mask)[0] + + for fold_idx, (train_idx_local, temp_idx_local) in enumerate( + skf.split(tensor_to_numpy(X_pos_valid), strat_valid), start=1): + + print(f"\n{'=' * 60}") + print(f"FOLD {fold_idx}/{n_folds}") + print(f"{'=' * 60}") + + # Map back to original pool indices + train_idx = valid_indices[train_idx_local] + temp_idx = valid_indices[temp_idx_local] + + # Publication: 80% train, 10% val, 10% test (split the 20% fold 50/50) + y_temp_np = tensor_to_numpy(y_pos[temp_idx]) + try: + val_sub, test_sub = train_test_split( + np.arange(len(y_temp_np)), test_size=0.5, + random_state=seed, stratify=y_temp_np) + except ValueError: + val_sub, test_sub = train_test_split( + np.arange(len(y_temp_np)), test_size=0.5, + random_state=seed) + + val_idx = temp_idx[val_sub] + test_idx = temp_idx[test_sub] + + X_train_pos = X_pos[train_idx] + y_train_pos = y_pos[train_idx] + X_val_pos = X_pos[val_idx] + y_val_pos = y_pos[val_idx] + X_test_pos = X_pos[test_idx] + y_test_pos = y_pos[test_idx] + + # ---- Add WT counterparts to positives (publication pipeline) ---- + if use_synthetic_negatives: + X_train_pos = torch.cat([X_train_pos, X_wt_ctr_tr], dim=0) + y_train_pos = torch.cat([y_train_pos, y_wt_ctr_tr], dim=0) + X_val_pos = torch.cat([X_val_pos, X_wt_ctr_va], dim=0) + y_val_pos = torch.cat([y_val_pos, y_wt_ctr_va], dim=0) + + # ---- Add PafA to positives (train + val, NOT test) ---- + if has_pafa: + X_train_pos = torch.cat([X_train_pos, X_pafa_tr], dim=0) + y_train_pos = torch.cat([y_train_pos, y_pafa_tr], dim=0) + X_val_pos = torch.cat([X_val_pos, X_pafa_va], dim=0) + y_val_pos = torch.cat([y_val_pos, y_pafa_va], dim=0) + + pos_train_len = len(X_train_pos) + neg_train_len = len(X_neg_tr) + + # ---- Combine positives + relabelled negatives ---- + X_train_combined = torch.cat([X_train_pos, X_neg_tr], dim=0) + y_train_combined = torch.cat([y_train_pos, y_neg_tr], dim=0) + + X_val_combined = torch.cat([X_val_pos, X_neg_va], dim=0) + y_val_combined = torch.cat([y_val_pos, y_neg_va], dim=0) + + X_test_combined = torch.cat([X_test_pos, X_neg_te], dim=0) + y_test_combined = torch.cat([y_test_pos, y_neg_te], dim=0) + + print(f" Train: {X_train_combined.shape} (pos={pos_train_len}, neg={neg_train_len})") + print(f" Val: {X_val_combined.shape}") + print(f" Test: {X_test_combined.shape}") + + # ----- SMOTE (publication default: ON) ----- + if use_smote: + set_seed(seed) + X_train_sm, y_train_sm = apply_smote( + X_train_combined, y_train_combined, device=device, + seed=seed, k_neighbors=cfg["smote_k_neighbors"], + ) + else: + X_train_sm = X_train_combined + y_train_sm = y_train_combined + print(f" [SMOTE] Disabled. Train size: {len(X_train_sm)}") + + # ----- STANDARDIZATION (computed from (SMOTE-)augmented training data) ----- + m1, s1, m2, s2 = get_train_stats_separate(X_train_sm, split_dim=split_dim) + + X_train_std = standardize_array(tensor_to_numpy(X_train_sm), m1, s1, m2, s2, split_dim) + y_train_np = tensor_to_numpy(y_train_sm) + + X_val_std = standardize_array(tensor_to_numpy(X_val_combined), m1, s1, m2, s2, split_dim) + y_val_np = tensor_to_numpy(y_val_combined) + + X_test_std = standardize_array(tensor_to_numpy(X_test_combined), m1, s1, m2, s2, split_dim) + y_test_np = tensor_to_numpy(y_test_combined) + + label_encoder = LabelEncoder() + y_train_fit = label_encoder.fit_transform(y_train_np) + y_val_fit = label_encoder.transform(y_val_np) + + # ----- CLASS WEIGHTING (balanced + 0.1 reduction for negatives) ----- + unique_cls = np.unique(y_train_fit) + cls_w = compute_class_weight("balanced", classes=unique_cls, y=y_train_fit) + w_map = {c: w for c, w in zip(unique_cls, cls_w)} + sample_weights = np.array([w_map.get(int(l), 1.0) for l in y_train_fit]) + val_w = np.array([w_map.get(int(l), 1.0) for l in y_val_fit]) + + # Reduce ALL original-negative sample weights (publication: 0.1) + # Layout: [orig_pos (pos_train_len) | orig_neg (neg_train_len) | SMOTE_synthetic] + neg_factor = cfg["class_imbalance_factor"] + sample_weights[pos_train_len:pos_train_len + neg_train_len] *= neg_factor + # Same for validation negatives (layout: [val_pos | val_neg]) + pos_val_len = len(X_val_pos) + val_w[pos_val_len:pos_val_len + len(X_neg_va)] *= neg_factor + print(f" [Weighting] Balanced + {neg_factor}x for {neg_train_len} train + {len(X_neg_va)} val negatives") + + # Shuffle training data (matches original prepare_weighted_training_batch) + rng = np.random.default_rng(seed) + shuf_idx = rng.permutation(len(y_train_np)) + X_train_std = X_train_std[shuf_idx] + y_train_np = y_train_np[shuf_idx] + y_train_fit = y_train_fit[shuf_idx] + sample_weights = sample_weights[shuf_idx] + + # ----- TRAIN XGBOOST ----- + n_classes = len(label_encoder.classes_) + params = {**xgb_params, "num_class": n_classes, + "early_stopping_rounds": cfg["early_stopping_rounds"]} + + model = xgb.XGBClassifier(**params) + model.fit( + X_train_std, y_train_fit, + sample_weight=sample_weights, + eval_set=[(X_train_std, y_train_fit), (X_val_std, y_val_fit)], + verbose=False, + ) + + best_iter = getattr(model, "best_iteration", None) + print(f" XGBoost trained: best_iteration={best_iter}") + + # ----- HARD NEGATIVE MINING ----- + model = apply_hard_negative_mining( + model, X_train_std, y_train_fit, X_val_std, y_val_fit, + sample_weights, val_w, params, + boost_factor=cfg["hnm_boost_factor"], + finetune_fraction=cfg["hnm_finetune_fraction"], + ) + + def _predict_original(X_std): + pred_fit = model.predict(X_std).astype(int) + return label_encoder.inverse_transform(pred_fit) + + # ----- SAVE MODEL + STATS ----- + model_path = model_dir / f"{param_type}_{embedding_type}_fold{fold_idx}.pkl" + joblib.dump(model, model_path) + + stats_path = model_dir / f"{param_type}_{embedding_type}_fold{fold_idx}_stats.pt" + torch.save({"mean_1": m1, "std_1": s1, "mean_2": m2, "std_2": s2, + "split_dim": split_dim, + "label_classes": label_encoder.classes_}, stats_path) + + # ----- EVALUATE ON TEST FOLD ----- + y_pred = _predict_original(X_test_std) + try: + y_proba = model.predict_proba(X_test_std) if np.array_equal( + label_encoder.classes_, np.arange(n_classes)) else None + except Exception: + y_proba = None + metrics = evaluate_fold(y_test_np, y_pred, y_proba=y_proba, + fold_idx=fold_idx, verbose=True) + metrics["fold_idx"] = fold_idx + fold_results.append(metrics) + + # ----- EVALUATE ON HOLDOUT ----- + X_hold_std = standardize_array(tensor_to_numpy(holdout["X"]), m1, s1, m2, s2, split_dim) + y_hold_np = tensor_to_numpy(holdout["y"]) + y_hold_pred = _predict_original(X_hold_std) + hold_metrics = evaluate_fold(y_hold_np, y_hold_pred, fold_idx=fold_idx, verbose=False) + hold_metrics["fold_idx"] = fold_idx + # fold_holdout_results.append(hold_metrics) + # print(f" Holdout Acc={hold_metrics['accuracy']:.4f}, e-Acc={hold_metrics['e_accuracy']:.4f}") + + # ----- CATALYTIC-INFERENCE EVAL (neg holdout: mutant vs WT-counterpart) ----- + if holdout.get("X_neg") is not None and holdout.get("X_neg_wt") is not None: + neg_hold_std = standardize_array(tensor_to_numpy(holdout["X_neg"]), + m1, s1, m2, s2, split_dim) + neg_wt_hold_std = standardize_array(tensor_to_numpy(holdout["X_neg_wt"]), + m1, s1, m2, s2, split_dim) + neg_hold_preds = _predict_original(neg_hold_std) + wt_hold_preds = _predict_original(neg_wt_hold_std) + bin_drop = wt_hold_preds - neg_hold_preds + # Ground truth: y_neg from neg_test holdout is drop-type (1=expected drop) + neg_y_drop = tensor_to_numpy(holdout["y_neg"]) + expected_drop_mask = (neg_y_drop == 1) + actual_drop_mask = (bin_drop >= 2) + correct_drops = int(np.sum(expected_drop_mask & actual_drop_mask)) + total_expected = int(np.sum(expected_drop_mask)) + # print(f" [CatInf] Holdout: {correct_drops}/{total_expected} expected drops predicted (bin_diff>=2)") + + # ----- EVALUATE ON PafA TEST ----- + if has_pafa: + X_pafa_std = standardize_array(tensor_to_numpy(X_pafa_te), m1, s1, m2, s2, split_dim) + y_pafa_np = tensor_to_numpy(y_pafa_te) + y_pafa_pred = _predict_original(X_pafa_std) + pafa_acc = float((y_pafa_pred == y_pafa_np).mean()) + pafa_eacc = calculate_e_accuracy(y_pafa_np, y_pafa_pred) + # fold_pafa_results.append({"fold_idx": fold_idx, "accuracy": pafa_acc, + # "e_accuracy": pafa_eacc}) + # print(f" PafA Test Acc={pafa_acc:.4f}, e-Acc={pafa_eacc:.4f}") + + # ----- EVALUATE ON OOD ----- + if "ood_wt" in data and "ood_md" in data: + X_ood_wt_std = standardize_array(tensor_to_numpy(data["ood_wt"][0]), m1, s1, m2, s2, split_dim) + X_ood_md_std = standardize_array(tensor_to_numpy(data["ood_md"][0]), m1, s1, m2, s2, split_dim) + y_ood_wt_np = tensor_to_numpy(data["ood_wt"][1]) + y_ood_md_np = tensor_to_numpy(data["ood_md"][1]) + pred_ood_wt = _predict_original(X_ood_wt_std) + pred_ood_md = _predict_original(X_ood_md_std) + ood_wt_acc = float((pred_ood_wt == y_ood_wt_np).mean()) + ood_md_acc = float((pred_ood_md == y_ood_md_np).mean()) + ood_joint = float(((pred_ood_wt == y_ood_wt_np) & (pred_ood_md == y_ood_md_np)).mean()) + # fold_ood_results.append({"fold_idx": fold_idx, "wt_acc": ood_wt_acc, + # "md_acc": ood_md_acc, "joint_acc": ood_joint}) + # print(f" OOD wt_acc={ood_wt_acc:.4f}, md_acc={ood_md_acc:.4f}, joint={ood_joint:.4f}") + + # ----- SEQ-ID THRESHOLD EVALUATION ----- + seqid_results = [] + for thr in [40, 60, 80, 90, 99, 100]: + seqid_file = data_dir / f"fold_{fold_idx}_{param_type}" / f"dataset_y1_y2_seq_idleq_{thr}.pt" + if seqid_file.exists(): + d_thr = safe_load(seqid_file, device) + X_thr = tensor_to_numpy(d_thr[0].to(device)) + y_thr = tensor_to_numpy(d_thr[label_idx].to(device)) + X_thr_std = standardize_array(X_thr, m1, s1, m2, s2, split_dim) + pred_thr = _predict_original(X_thr_std) + acc_thr = float((pred_thr == y_thr).mean()) + eacc_thr = calculate_e_accuracy(y_thr, pred_thr) + seqid_results.append({"threshold": thr, "n": len(y_thr), + "accuracy": acc_thr, "e_accuracy": eacc_thr}) + if fold_idx == args.final_fold: + print(f" SeqID<={thr}: n={len(y_thr)}, Acc={acc_thr:.4f}, e-Acc={eacc_thr:.4f}") + + if seqid_results: + pd.DataFrame(seqid_results).to_csv( + results_dir / f"seqid_eval_fold{fold_idx}_{param_type}_{embedding_type}.csv", + index=False) + + # ======================================================================== + # AGGREGATE RESULTS + # ======================================================================== + print("\n" + "=" * 70) + print("CROSS-VALIDATION SUMMARY") + print("=" * 70) + + fold_df = pd.DataFrame(fold_results) + fold_df.to_csv(results_dir / f"{param_type}_{embedding_type}_fold_metrics.csv", index=False) + + summary = aggregate_cv_results( + fold_results, + output_file=results_dir / f"{param_type}_{embedding_type}_fold_metrics_all.csv") + summary.to_csv(results_dir / f"{param_type}_{embedding_type}_crossval_summary.csv", index=False) + print(summary.to_string(index=False)) + + # Holdout summary + hold_df = pd.DataFrame(fold_holdout_results) + # hold_df.to_csv(results_dir / f"{param_type}_{embedding_type}_holdout_metrics.csv", index=False) + # print(f"\nHoldout mean Acc={hold_df['accuracy'].mean():.4f} +/- {hold_df['accuracy'].std():.4f}") + # print(f"Holdout mean e-Acc={hold_df['e_accuracy'].mean():.4f} +/- {hold_df['e_accuracy'].std():.4f}") + + # PafA summary + if fold_pafa_results: + pafa_df = pd.DataFrame(fold_pafa_results) + # pafa_df.to_csv(results_dir / f"{param_type}_{embedding_type}_pafa_metrics.csv", index=False) + # print(f"\nPafA mean Acc={pafa_df['accuracy'].mean():.4f}") + + # OOD summary + if fold_ood_results: + ood_df = pd.DataFrame(fold_ood_results) + # ood_df.to_csv(results_dir / f"{param_type}_{embedding_type}_ood_metrics.csv", index=False) + # print(f"OOD mean joint Acc={ood_df['joint_acc'].mean():.4f}") + + # Mark final model + final_model = model_dir / f"{param_type}_{embedding_type}_fold{args.final_fold}.pkl" + final_dest = model_dir / f"{param_type}_{embedding_type}_FINAL.pkl" + if final_model.exists(): + import shutil + shutil.copy2(final_model, final_dest) + final_stats = model_dir / f"{param_type}_{embedding_type}_fold{args.final_fold}_stats.pt" + final_stats_dest = model_dir / f"{param_type}_{embedding_type}_FINAL_stats.pt" + if final_stats.exists(): + shutil.copy2(final_stats, final_stats_dest) + print(f"\n*** FINAL MODEL: Fold {args.final_fold} -> {final_dest}") + + # Save holdout indices for reproducibility + np.savez(results_dir / f"holdout_indices_{param_type}_{embedding_type}.npz", + **hold_indices) + + # Save training manifest + manifest = { + "timestamp": datetime.now().isoformat(), + "param_type": param_type, + "embedding_type": embedding_type, + "n_folds": n_folds, + "final_fold": args.final_fold, + "seed": seed, + "use_smote": use_smote, + "use_synthetic_negatives": use_synthetic_negatives, + "use_publication_neg_wt_indices": cfg["use_pub_neg_wt_idx"], + "neg_wt_indices": cfg["neg_wt_indices"], + "neg_weight_factor": cfg["class_imbalance_factor"], + "xgb_params": {k: str(v) for k, v in xgb_params.items()}, + "split_dim": split_dim, + "mean_accuracy": float(fold_df["accuracy"].mean()), + "std_accuracy": float(fold_df["accuracy"].std()), + "mean_e_accuracy": float(fold_df["e_accuracy"].mean()), + "mean_mcc": float(fold_df["mcc"].mean()), + } + with open(results_dir / f"training_manifest_{param_type}_{embedding_type}.json", "w") as f: + json.dump(manifest, f, indent=2) + + print(f"\n{'=' * 70}") + print(f"TRAINING COMPLETE: {param_type} / {embedding_type}") + print(f"Models: {model_dir}") + print(f"Results: {results_dir}") + print(f"{'=' * 70}") + + +if __name__ == "__main__": + main() diff --git a/models/CatRange/catrange_model/scripts/export_final_model_partitions.py b/models/CatRange/catrange_model/scripts/export_final_model_partitions.py new file mode 100644 index 00000000..a36f40a0 --- /dev/null +++ b/models/CatRange/catrange_model/scripts/export_final_model_partitions.py @@ -0,0 +1,85 @@ +#!/usr/bin/env python +""" +Export the exact train / val / test partitions used by the final model +(kcat_esmc, Fold 5) to an Excel workbook with sheets: + Train, Val, Test + +Columns per sheet: + ECNumber, Organism, Smiles, Substrate, Sequence, Value, Unit +""" + +import pandas as pd +from pathlib import Path + +# โ”€โ”€ paths โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€ +BASE = Path(__file__).resolve().parent.parent # CatRange/ +FOLD5_XLSX = BASE / "data/processed/esmc_1152d/fold_5_kcat/fold5_partitions_and_thresholds_by_length.xlsx" +RAW_XLSX = BASE / "data/raw/WT_MD_database_v1_curated_no_OOD_nodups_esmc.xlsx" +OUT_XLSX = BASE / "data/final_model_partitions_kcat_esmc_fold5.xlsx" + +# โ”€โ”€ load fold-5 partition tables โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€ +print("Loading fold-5 partition data โ€ฆ") +xls_fold = pd.ExcelFile(FOLD5_XLSX) +df_train = pd.read_excel(xls_fold, "train_partition") +df_val = pd.read_excel(xls_fold, "val_partition") +df_test = pd.read_excel(xls_fold, "test_partition") +print(f" train={len(df_train)}, val={len(df_val)}, test={len(df_test)}") + +# โ”€โ”€ load master sheet with full metadata โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€ +print("Loading master metadata sheet โ€ฆ") +df_master = pd.read_excel(RAW_XLSX, sheet_name="kcat_km_entries") +print(f" master rows: {len(df_master)}") + +# Build a look-up: first occurrence of each (Isomeric_SMILES, sequence) +# keeps ECNumber, Organism, Substrate, Unit_kcat +df_lookup = ( + df_master + .drop_duplicates(subset=["Isomeric_SMILES", "sequence"], keep="first") + [["ECNumber", "Organism", "Substrate", "Isomeric_SMILES", "sequence", "Unit_kcat"]] + .copy() +) +print(f" unique (SMILES, seq) pairs for look-up: {len(df_lookup)}") + + +def enrich_and_format(df_part: pd.DataFrame, df_lookup: pd.DataFrame) -> pd.DataFrame: + """Join partition rows with metadata and format to requested columns.""" + merged = df_part.merge(df_lookup, on=["Isomeric_SMILES", "sequence"], how="left") + + out = pd.DataFrame({ + "ECNumber": merged["ECNumber"], + "Organism": merged["Organism"], + "Smiles": merged["Isomeric_SMILES"], + "Substrate": merged["Substrate"], + "Sequence": merged["sequence"], + "Value": merged["kcat_Value"], + "Unit": merged["Unit_kcat"].fillna("s^(-1)"), + }) + return out + + +# โ”€โ”€ build output frames โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€ +print("Enriching partitions with metadata โ€ฆ") +out_train = enrich_and_format(df_train, df_lookup) +out_val = enrich_and_format(df_val, df_lookup) +out_test = enrich_and_format(df_test, df_lookup) + +# Sanity check: no missing ECNumbers +for name, df in [("Train", out_train), ("Val", out_val), ("Test", out_test)]: + n_miss = df["ECNumber"].isna().sum() + if n_miss: + print(f" โš  {name}: {n_miss} rows missing ECNumber") + else: + print(f" โœ“ {name}: all {len(df)} rows matched") + +# โ”€โ”€ write workbook โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€ +print(f"\nWriting workbook โ†’ {OUT_XLSX}") +with pd.ExcelWriter(OUT_XLSX, engine="openpyxl") as writer: + out_train.to_excel(writer, sheet_name="Train", index=False) + out_val.to_excel(writer, sheet_name="Val", index=False) + out_test.to_excel(writer, sheet_name="Test", index=False) + +print("Done โœ“") +print(f" Train: {len(out_train)} rows") +print(f" Val: {len(out_val)} rows") +print(f" Test: {len(out_test)} rows") +print(f" Total: {len(out_train) + len(out_val) + len(out_test)} rows") diff --git a/models/CatRange/catrange_model/scripts/predict.py b/models/CatRange/catrange_model/scripts/predict.py new file mode 100644 index 00000000..2d76b1b9 --- /dev/null +++ b/models/CatRange/catrange_model/scripts/predict.py @@ -0,0 +1,103 @@ +#!/usr/bin/env python +""" +Inference script for making predictions on new data. + +Usage: + python scripts/predict.py --model outputs/models/kcat_esmc_fold1.pkl --features embeddings.pt +""" + +import argparse +from pathlib import Path + +def _load_runtime_dependencies(): + """Import heavy runtime dependencies only after CLI args are parsed.""" + global np, torch, check_device, safe_load, load_model, predict_with_model + + if globals().get("np") is not None: + return + + import numpy as _np + import torch as _torch + + from src.utils import check_device as _check_device, safe_load as _safe_load + from src.model_training import load_model as _load_model, predict_with_model as _predict_with_model + + np = _np + torch = _torch + check_device = _check_device + safe_load = _safe_load + load_model = _load_model + predict_with_model = _predict_with_model + + +def main(): + parser = argparse.ArgumentParser(description="Make predictions with trained CatRange model") + parser.add_argument("--model", type=str, required=True, help="Path to trained model (.pkl)") + parser.add_argument("--features", type=str, required=True, help="Path to feature tensors (.pt)") + parser.add_argument("--output", type=str, default="predictions.txt", help="Output file") + parser.add_argument("--return-proba", action="store_true", help="Return probabilities instead of hard predictions") + parser.add_argument("--device", type=str, choices=["auto", "cuda", "cpu"], default="auto", help="Device to use") + + args = parser.parse_args() + + try: + _load_runtime_dependencies() + except Exception as exc: + parser.exit( + 1, + "CatRange prediction dependencies failed to import. " + "If this environment was upgraded to NumPy 2.x, repair it with " + "`python3 -m pip install \"numpy<2\"` and reinstall the package entry points " + "with `python3 -m pip install --no-deps -e .`.\n" + f"Original import error: {exc}\n", + ) + + print("CatRange Inference") + print("=" * 50) + + # Setup + if args.device == "auto": + device = check_device() + else: + device = args.device + print(f"Device: {device}") + + # Load model + print(f"Loading model from: {args.model}") + model = load_model(args.model) + print(f"โœ“ Model loaded") + + # Load features + print(f"Loading features from: {args.features}") + features = safe_load(args.features, device=device) + + if isinstance(features, dict): + # If saved as dict (data, labels, etc.) + X = features.get('data', features) + else: + X = features + + print(f"Features shape: {X.shape}") + + # Make predictions + print(f"Making predictions...") + if args.return_proba: + predictions = predict_with_model(model, X, return_proba=True) + print(f"Predicted probabilities shape: {predictions.shape}") + else: + predictions = predict_with_model(model, X, return_proba=False) + print(f"Predicted classes: {predictions.shape}") + + # Save predictions + if args.return_proba: + np.savetxt(args.output, predictions, delimiter=",", fmt="%.6f") + print(f"Saved class probabilities to: {args.output}") + else: + np.savetxt(args.output, predictions, delimiter=",", fmt="%d") + print(f"Saved predictions to: {args.output}") + + print(f"\nโœ“ Inference complete!") + + +if __name__ == "__main__": + main() diff --git a/models/CatRange/catrange_model/setup.py b/models/CatRange/catrange_model/setup.py new file mode 100644 index 00000000..f80dfe4a --- /dev/null +++ b/models/CatRange/catrange_model/setup.py @@ -0,0 +1,73 @@ +"""Setup script for CatRange package.""" + +from setuptools import setup, find_packages +from pathlib import Path + +# Read README for long description +this_directory = Path(__file__).parent +long_description = (this_directory / "README.md").read_text(encoding="utf-8") + +setup( + name="catrange", + version="1.2.0", + author="Abraham Osinuga", + author_email="oauife.abraham@gmail.com", + description="Mutation-aware kinetic range prediction for enzymes using CatRange", + long_description=long_description, + long_description_content_type="text/markdown", + url="https://github.com/TKAI-LAB-Mali/CatRange", + project_urls={ + "Bug Tracker": "https://github.com/TKAI-LAB-Mali/CatRange/issues", + "Documentation": "https://github.com/TKAI-LAB-Mali/CatRange", + "Source Code": "https://github.com/TKAI-LAB-Mali/CatRange", + }, + packages=find_packages(), + classifiers=[ + "Programming Language :: Python :: 3", + "Programming Language :: Python :: 3.9", + "Programming Language :: Python :: 3.10", + "Programming Language :: Python :: 3.11", + "License :: OSI Approved :: MIT License", + "Operating System :: OS Independent", + "Topic :: Scientific/Engineering :: Bio-Informatics", + "Topic :: Scientific/Engineering :: Artificial Intelligence", + "Intended Audience :: Science/Research", + ], + python_requires=">=3.9", + install_requires=[ + "torch>=2.0.0", + "numpy>=1.22.0,<2", + "pandas>=2.0.0", + "scikit-learn>=1.3.0", + "xgboost>=2.0.0", + "imbalanced-learn>=0.11.0", + "matplotlib>=3.7.0", + "seaborn>=0.12.0", + "PyYAML>=6.0", + "pyyaml-include>=1.3", + "tqdm>=4.65.0", + ], + extras_require={ + "dev": [ + "pytest>=7.4.0", + "pytest-cov>=4.1.0", + "black>=23.7.0", + "flake8>=6.0.0", + "pylint>=2.17.0", + ], + "docs": [ + "sphinx>=7.0.0", + "sphinx-rtd-theme>=1.3.0", + ], + }, + entry_points={ + "console_scripts": [ + "catrange-train=scripts.cv_train:main", + "catrange-predict=scripts.predict:main", + "realkcat-train=scripts.cv_train:main", + "realkcat-predict=scripts.predict:main", + ], + }, + include_package_data=True, + zip_safe=False, +) diff --git a/models/CatRange/catrange_model/src/__init__.py b/models/CatRange/catrange_model/src/__init__.py new file mode 100644 index 00000000..37fdfd87 --- /dev/null +++ b/models/CatRange/catrange_model/src/__init__.py @@ -0,0 +1,17 @@ +""" +CatRange: Protein Kinetic Range Prediction Pipeline + +XGBoost-based prediction of enzymatic kinetic parameters (kcat, Km) +using dual-input protein embeddings (ESM-C / ESM-2). + +Configuration is driven by YAML files in configs/. +""" + +__version__ = "1.2.0" +__all__ = [ + "utils", + "config", + "data_pipeline", + "model_training", + "evaluation", +] diff --git a/models/CatRange/catrange_model/src/config.py b/models/CatRange/catrange_model/src/config.py new file mode 100644 index 00000000..4a8aa4d0 --- /dev/null +++ b/models/CatRange/catrange_model/src/config.py @@ -0,0 +1,33 @@ +""" +CatRange Configuration Defaults + +This module exists as a **reference** for the Optuna-tuned hyperparameters. +All runtime configuration is driven by YAML files in configs/. +cv_train.py reads everything from YAML; this module is NOT imported at runtime. +""" + +# โ”€โ”€ Reproducibility โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€ +GLOBAL_SEED = 42 + +# โ”€โ”€ Data โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€ +KCAT_BIN_EDGES = [0, 1e-8, 1e-2, 1e-1, 1e0, 1e1, 1e2, 1e3, 1e8] # 8 classes +KM_BIN_EDGES = [1e-14, 1e-5, 1e-4, 1e-3, 1e-2, 1e-1, 1e4] # 6 classes + +ESMC_FEATURE_SPLIT = 1152 +ESM2_FEATURE_SPLIT = 1280 + +# โ”€โ”€ XGBoost (Optuna Trial 9, objective=0.6119) โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€ +XGBOOST_PARAMS = { + "n_estimators": 1920, + "max_depth": 11, + "learning_rate": 0.0021099437081941153, + "subsample": 1.0, + "colsample_bytree": 0.4604393961508079, + "alpha": 1.1182596551965625, # L1 + "lambda": 14.80330404900776, # L2 + "objective": "multi:softmax", + "eval_metric": ["mlogloss"], + "n_jobs": 1, + "verbosity": 0, + "random_state": GLOBAL_SEED, +} diff --git a/models/CatRange/catrange_model/src/data_pipeline.py b/models/CatRange/catrange_model/src/data_pipeline.py new file mode 100644 index 00000000..dbde4690 --- /dev/null +++ b/models/CatRange/catrange_model/src/data_pipeline.py @@ -0,0 +1,301 @@ +""" +Data Pipeline Module for CatRange + +Handles: +- Dataset loading and preparation +- Global standardization (separate for dual embeddings) +- SMOTE oversampling for imbalanced data +- Negative hybrid relabelling (mutation-aware) +- Holdout set creation +""" + +import torch +import numpy as np +from pathlib import Path +from torch.utils.data import Dataset, DataLoader +from imblearn.over_sampling import SMOTE +from typing import Tuple + +try: + from src.utils import safe_load, check_device, tensor_to_numpy +except ImportError: + from utils import safe_load, check_device, tensor_to_numpy + +# โ”€โ”€ Local constants (no config.py dependency) โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€โ”€ +_GLOBAL_SEED = 42 +_CLAMP_MIN = 1e-7 +_DATA_ROOT = Path("data_robust_v1") +_DATASET_ESMC = "data_split_curated_no_OOD_nodups_esmc" +_DATASET_ESM2 = "data_split_curated_no_OOD_nodups" + + +# ============================================================================ +# CUSTOM DATASET CLASS +# ============================================================================ +class TensorDatasetSimple(Dataset): + """Simple dataset class for handling (features, labels) pairs.""" + + def __init__(self, data: torch.Tensor, labels: torch.Tensor): + self.data = data + self.labels = labels + assert len(data) == len(labels), "Data and labels must have same length" + + def __len__(self) -> int: + return len(self.data) + + def __getitem__(self, idx: int) -> Tuple[torch.Tensor, torch.Tensor]: + return self.data[idx], self.labels[idx] + + def get_labels(self) -> torch.Tensor: + return self.labels + + +# ============================================================================ +# TENSOR EXTRACTION UTILITY +# ============================================================================ +def extract_tensors(dataset: Dataset) -> Tuple[torch.Tensor, torch.Tensor]: + """Extract full (X, y) tensors from any Dataset via DataLoader.""" + loader = DataLoader(dataset, batch_size=len(dataset), shuffle=False) + X, y = next(iter(loader)) + return X, y + + +# ============================================================================ +# STANDARDIZATION +# ============================================================================ +def get_train_stats_separate( + train_data: torch.Tensor, split_dim: int = 1152 +) -> Tuple[torch.Tensor, torch.Tensor, torch.Tensor, torch.Tensor]: + """Compute global mean and std for each embedding part from training data.""" + X1 = train_data[:, :split_dim] + X2 = train_data[:, split_dim:] + return X1.mean(), X1.std(), X2.mean(), X2.std() + + +def standardize_array(X: np.ndarray, mean_1, std_1, mean_2, std_2, + split_dim: int = 1152) -> np.ndarray: + """Standardize numpy array using precomputed stats (for XGBoost input).""" + std_1 = max(float(std_1), _CLAMP_MIN) + std_2 = max(float(std_2), _CLAMP_MIN) + X1 = (X[:, :split_dim] - float(mean_1)) / std_1 + X2 = (X[:, split_dim:] - float(mean_2)) / std_2 + return np.concatenate([X1, X2], axis=1) + + +# ============================================================================ +# NEGATIVE HYBRID RELABELLING (Publication logic) +# ============================================================================ +def relabel_negatives_hybrid( + wt_labels: torch.Tensor, + drops: torch.Tensor, + kparam: str = "kcat", + seed: int = _GLOBAL_SEED, +) -> torch.Tensor: + """ + Relabel negative samples based on WT kcat/km bin and mutation drop severity. + + For kcat: drop=1 -> lower bins [0, wt-2]; drop=0 -> nearby [wt-1, wt+1] + For km: drop=1 -> higher bins [wt+1, 5]; drop=0 -> nearby [0, wt] + """ + rng = np.random.default_rng(seed) + new_labels = [] + for wt_bin, drop in zip(wt_labels.cpu().numpy(), drops.cpu().numpy()): + wt_bin = int(wt_bin) + drop = int(drop) + if kparam == "kcat": + if drop == 1: + upper = max(0, wt_bin - 2) + valid = list(range(0, upper + 1)) + else: + lower = max(0, wt_bin - 1) + upper = min(5, wt_bin + 1) + valid = list(range(lower, upper + 1)) + elif kparam == "km": + if drop == 1: + lower = min(5, wt_bin + 1) + valid = list(range(lower, 6)) + else: + upper = min(5, wt_bin) + valid = list(range(0, upper + 1)) + else: + raise ValueError("kparam must be 'kcat' or 'km'") + if not valid: + valid = [wt_bin] + new_labels.append(rng.choice(valid)) + return torch.tensor(new_labels, dtype=torch.long) + + +# ============================================================================ +# SMOTE OVERSAMPLING +# ============================================================================ +def apply_smote( + train_data: torch.Tensor, + train_labels: torch.Tensor, + device: torch.device, + seed: int = _GLOBAL_SEED, + k_neighbors: int = 5, +) -> Tuple[torch.Tensor, torch.Tensor]: + """Apply SMOTE oversampling to address class imbalance.""" + X_np = train_data.cpu().numpy() + y_np = train_labels.cpu().numpy() + + smote = SMOTE(random_state=seed, k_neighbors=k_neighbors) + X_res, y_res = smote.fit_resample(X_np, y_np) + + X_res_t = torch.tensor(X_res, dtype=torch.float32).to(device) + y_res_t = torch.tensor(y_res, dtype=torch.int64).to(device) + + print(f"[SMOTE] {len(X_np)} -> {len(X_res)} samples") + return X_res_t, y_res_t + + +# ============================================================================ +# HOLDOUT CREATION (Before CV) +# ============================================================================ +def create_holdout_set_proportional( + X_wt, y_wt, X_md, y_md, neg_test_ds=None, + n_hold=100, n_neg_hold=10, device="cpu", seed=_GLOBAL_SEED +): + """ + Create a proportional holdout set from WT and MD pools before CV. + + Returns: + (holdout_dict, updated_wt, updated_md, updated_neg, holdout_indices) + """ + torch.manual_seed(seed) + total = len(X_wt) + len(X_md) + n_wt = round(len(X_wt) / total * n_hold) + n_md = n_hold - n_wt + + idx_wt = torch.randperm(len(X_wt))[:n_wt] + X_wt_hold, y_wt_hold = X_wt[idx_wt], y_wt[idx_wt] + mask_wt = torch.ones(len(X_wt), dtype=torch.bool); mask_wt[idx_wt] = False + X_wt_rest, y_wt_rest = X_wt[mask_wt], y_wt[mask_wt] + + idx_md = torch.randperm(len(X_md))[:n_md] + X_md_hold, y_md_hold = X_md[idx_md], y_md[idx_md] + mask_md = torch.ones(len(X_md), dtype=torch.bool); mask_md[idx_md] = False + X_md_rest, y_md_rest = X_md[mask_md], y_md[mask_md] + + if neg_test_ds is not None: + X_neg_all, y_neg_all = extract_tensors(neg_test_ds) + neg_indices = torch.randperm(len(X_neg_all))[:n_neg_hold] + X_neg_hold, y_neg_hold = X_neg_all[neg_indices], y_neg_all[neg_indices] + mask_neg = torch.ones(len(X_neg_all), dtype=torch.bool); mask_neg[neg_indices] = False + updated_neg = TensorDatasetSimple(X_neg_all[mask_neg].to(device), y_neg_all[mask_neg].to(device)) + else: + X_neg_hold = torch.empty((0, X_wt.shape[1])) + y_neg_hold = torch.empty((0,), dtype=torch.long) + updated_neg = None + neg_indices = torch.tensor([], dtype=torch.long) + + holdout_dict = { + "X": torch.cat([X_wt_hold, X_md_hold]).to(device), + "y": torch.cat([y_wt_hold, y_md_hold]).to(device), + "X_neg": X_neg_hold.to(device) if len(X_neg_hold) > 0 else None, + "y_neg": y_neg_hold.to(device) if len(y_neg_hold) > 0 else None, + "n_wt": n_wt, "n_md": n_md, + } + updated_wt = (X_wt_rest.to(device), y_wt_rest.to(device)) + updated_md = (X_md_rest.to(device), y_md_rest.to(device)) + indices = {"wt": idx_wt.cpu().numpy(), "md": idx_md.cpu().numpy(), + "neg": neg_indices.cpu().numpy()} + + print(f"[Holdout] Created: {n_wt} WT + {n_md} MD = {n_hold} pos, {len(neg_indices)} neg") + return holdout_dict, updated_wt, updated_md, updated_neg, indices + + +# ============================================================================ +# COMPREHENSIVE DATA LOADING +# ============================================================================ +def load_all_data(embedding_type="esmc", param_type="kcat", device=None): + """ + Load all datasets needed for the full training pipeline. + + Returns dict with: wt, md, neg_train, neg_val, neg_test, + neg_mdseq_wtvals, neg_wtseq_wtvals, pafa_train/val/test, ood_wt/md + """ + if device is None: + device = check_device() + + if embedding_type.lower() == "esmc": + data_dir = Path(_DATA_ROOT / _DATASET_ESMC) + else: + data_dir = Path(_DATA_ROOT / _DATASET_ESM2) + + label_idx = 1 if param_type.lower() == "kcat" else 2 + + def _load(filename, lidx=label_idx): + d = safe_load(data_dir / filename, device) + return d[0].to(device), d[lidx].to(device) + + datasets = {} + + print(f"[Data] Loading {embedding_type.upper()} data for {param_type}...") + X_wt, y_wt = _load("dataset_y1_y2_WT.pt") + X_md, y_md = _load("dataset_y1_y2_MD.pt") + datasets["wt"] = (X_wt, y_wt) + datasets["md"] = (X_md, y_md) + print(f" WT: {X_wt.shape}, MD: {X_md.shape}") + + # Negative splits (use y1 = drop binary labels always) + for split in ["train", "val", "test"]: + X, y = _load(f"neg_{split}_dataset_y1_y2_md_drops.pt", lidx=1) + datasets[f"neg_{split}"] = (X, y) + print(f" Neg: train={datasets['neg_train'][0].shape[0]}, " + f"val={datasets['neg_val'][0].shape[0]}, test={datasets['neg_test'][0].shape[0]}") + + # Negative with WT values (for relabelling) + X_mdwt, y_mdwt = _load("dataset_y1_y2_Negative_mdseq_wtVals.pt") + datasets["neg_mdseq_wtvals"] = (X_mdwt, y_mdwt) + X_wtwt, y_wtwt = _load("dataset_y1_y2_Negative_wtseq_wtVals.pt") + datasets["neg_wtseq_wtvals"] = (X_wtwt, y_wtwt) + + # Full negative pool with drop labels + X_nf, y_nf = _load("dataset_y1_y2_Negative_md_drops.pt", lidx=1) + datasets["neg_full_drops"] = (X_nf, y_nf) + datasets["neg_full_wtvals"] = (X_mdwt, y_mdwt) + + # PafA data + pafa_available = True + for key, fname in [("pafa_train", "PafA_1_train_dataset_2.pt"), + ("pafa_val", "PafA_1_val_dataset_2.pt"), + ("pafa_test", "PafA_1_test_dataset_2.pt")]: + fpath = data_dir / fname + if fpath.exists(): + datasets[key] = _load(fname) + else: + pafa_available = False + + if not pafa_available: + pafa_path = data_dir / "dataset_y1_y2_PafA.pt" + if pafa_path.exists(): + from sklearn.model_selection import train_test_split + d = safe_load(pafa_path, device) + X_pafa, y_pafa = d[0].to(device), d[label_idx].to(device) + n = len(X_pafa) + idx = np.arange(n) + idx_tr, idx_rest = train_test_split(idx, test_size=0.46, random_state=_GLOBAL_SEED, + stratify=y_pafa.cpu().numpy()) + idx_va, idx_te = train_test_split(idx_rest, test_size=0.33, random_state=_GLOBAL_SEED, + stratify=y_pafa[idx_rest].cpu().numpy()) + datasets["pafa_train"] = (X_pafa[idx_tr], y_pafa[idx_tr]) + datasets["pafa_val"] = (X_pafa[idx_va], y_pafa[idx_va]) + datasets["pafa_test"] = (X_pafa[idx_te], y_pafa[idx_te]) + print(f" PafA split: train={len(idx_tr)}, val={len(idx_va)}, test={len(idx_te)}") + else: + print(f" PafA: train={datasets['pafa_train'][0].shape[0]}, " + f"val={datasets['pafa_val'][0].shape[0]}, test={datasets['pafa_test'][0].shape[0]}") + + for name, fname in [("ood_wt", "dataset_y1_y2_OOD_wt.pt"), + ("ood_md", "dataset_y1_y2_OOD_md.pt")]: + fpath = data_dir / fname + if fpath.exists(): + datasets[name] = _load(fname) + if "ood_wt" in datasets: + print(f" OOD: wt={datasets['ood_wt'][0].shape[0]}, md={datasets['ood_md'][0].shape[0]}") + + datasets["data_dir"] = data_dir + datasets["label_idx"] = label_idx + datasets["embedding_type"] = embedding_type + return datasets diff --git a/models/CatRange/catrange_model/src/evaluation.py b/models/CatRange/catrange_model/src/evaluation.py new file mode 100644 index 00000000..838847d6 --- /dev/null +++ b/models/CatRange/catrange_model/src/evaluation.py @@ -0,0 +1,126 @@ +""" +Evaluation Module for CatRange + +Handles: +- Classification metrics (accuracy, precision, recall, F1, MCC, AUC-PR) +- e-accuracy (within ยฑ1 bin) +- Cross-validation result aggregation +""" + +import numpy as np +import pandas as pd +from sklearn.metrics import ( + accuracy_score, precision_score, recall_score, f1_score, + matthews_corrcoef, average_precision_score, +) +from sklearn.preprocessing import label_binarize +from typing import Tuple, Dict, Optional, List +from pathlib import Path + + +# ============================================================================ +# METRIC COMPUTATION +# ============================================================================ +def calculate_metrics( + y_true: np.ndarray, + y_pred: np.ndarray, + y_proba: Optional[np.ndarray] = None, + classes: Optional[np.ndarray] = None, + average: str = "macro", +) -> Tuple[float, float, float, float, float, float]: + """Calculate (accuracy, precision, recall, f1, mcc, auc_pr).""" + if classes is None: + classes = np.unique(y_true) + + accuracy = accuracy_score(y_true, y_pred) + precision = precision_score(y_true, y_pred, average=average, zero_division=0) + recall = recall_score(y_true, y_pred, average=average, zero_division=0) + f1 = f1_score(y_true, y_pred, average=average, zero_division=0) + mcc = matthews_corrcoef(y_true, y_pred) + + if y_proba is not None: + y_true_bin = label_binarize(y_true, classes=classes) + ap_scores = [] + supports = [] + for j in range(len(classes)): + ap = average_precision_score(y_true_bin[:, j], y_proba[:, j]) + ap_scores.append(ap) + supports.append((y_true == classes[j]).sum()) + ap_scores = np.array(ap_scores) + supports = np.array(supports) + auc_pr = np.nanmean(ap_scores) if average == "macro" else \ + np.nansum(ap_scores * supports / supports.sum()) + else: + auc_pr = np.nan + + return accuracy, precision, recall, f1, mcc, auc_pr + + +def calculate_e_accuracy(y_true: np.ndarray, y_pred: np.ndarray) -> float: + """Accuracy within ยฑ1 bin.""" + return float((np.abs(y_pred - y_true) <= 1).mean()) + + +# ============================================================================ +# FOLD EVALUATION +# ============================================================================ +def evaluate_fold( + y_true: np.ndarray, + y_pred: np.ndarray, + y_proba: Optional[np.ndarray] = None, + fold_idx: Optional[int] = None, + verbose: bool = True, +) -> Dict[str, float]: + """Evaluate a single fold and return summary metrics dict.""" + accuracy, precision, recall, f1, mcc, auc_pr = calculate_metrics( + y_true, y_pred, y_proba=y_proba, average="weighted" + ) + e_accuracy = calculate_e_accuracy(y_true, y_pred) + + results = { + "accuracy": accuracy, "precision": precision, "recall": recall, + "f1": f1, "mcc": mcc, "auc_pr": auc_pr, + "e_accuracy": e_accuracy, "n_samples": len(y_true), + } + + if verbose and fold_idx: + print(f"\nFold {fold_idx} Results:") + print(f" Accuracy: {accuracy:.4f}") + print(f" e-Accuracy: {e_accuracy:.4f}") + print(f" Precision: {precision:.4f}") + print(f" Recall: {recall:.4f}") + print(f" F1: {f1:.4f}") + print(f" MCC: {mcc:.4f}") + if not np.isnan(auc_pr): + print(f" AUC-PR: {auc_pr:.4f}") + + return results + + +# ============================================================================ +# CV AGGREGATION +# ============================================================================ +def aggregate_cv_results( + fold_results: List[Dict], + output_file: Optional[Path] = None, +) -> pd.DataFrame: + """Aggregate cross-validation results across folds into a summary DataFrame.""" + df = pd.DataFrame(fold_results) + summary = {"Metric": [], "Mean": [], "Std": [], "Min": [], "Max": []} + for col in df.columns: + if col.startswith("fold"): + continue + summary["Metric"].append(col) + summary["Mean"].append(df[col].mean()) + summary["Std"].append(df[col].std()) + summary["Min"].append(df[col].min()) + summary["Max"].append(df[col].max()) + df_summary = pd.DataFrame(summary) + + if output_file: + output_file = Path(output_file) + output_file.parent.mkdir(parents=True, exist_ok=True) + df.to_csv(output_file, index=False) + print(f"Saved CV results to {output_file}") + + return df_summary diff --git a/models/CatRange/catrange_model/src/model_training.py b/models/CatRange/catrange_model/src/model_training.py new file mode 100644 index 00000000..2ad7166b --- /dev/null +++ b/models/CatRange/catrange_model/src/model_training.py @@ -0,0 +1,32 @@ +""" +Model I/O for CatRange + +Provides model loading and prediction for inference. +Training logic lives in scripts/cv_train.py. +""" + +import joblib +import numpy as np +from pathlib import Path + + +def load_model(model_path): + """Load a trained XGBoost model from disk.""" + path = Path(model_path) + if not path.exists(): + raise FileNotFoundError(f"Model not found: {path}") + return joblib.load(path) + + +def predict_with_model(model, X: np.ndarray): + """Run prediction with a loaded XGBoost model. + + Returns: + (predictions, probabilities_or_None) + """ + predictions = model.predict(X) + try: + probabilities = model.predict_proba(X) + except Exception: + probabilities = None + return predictions, probabilities diff --git a/models/CatRange/catrange_model/src/utils.py b/models/CatRange/catrange_model/src/utils.py new file mode 100644 index 00000000..e3d1a383 --- /dev/null +++ b/models/CatRange/catrange_model/src/utils.py @@ -0,0 +1,78 @@ +""" +Utility functions for CatRange pipeline + +Core functionality: +- Device management (GPU/CPU) +- Random seed setting for reproducibility +- Tensor/numpy conversions +- Data loading (safe PyTorch compatibility) +""" + +import torch +import numpy as np +import random +import warnings +from pathlib import Path +from typing import Union, Any + +warnings.filterwarnings("ignore", message="pkg_resources is deprecated as an API") +from sklearn.exceptions import UndefinedMetricWarning +warnings.filterwarnings("ignore", category=UserWarning) +warnings.filterwarnings("ignore", category=UndefinedMetricWarning) + + +# ============================================================================ +# DEVICE MANAGEMENT +# ============================================================================ +def check_device() -> torch.device: + """Return cuda device if available, else cpu.""" + return torch.device("cuda" if torch.cuda.is_available() else "cpu") + + +def print_device_info(device: torch.device = None): + """Print GPU/CPU information.""" + if device is None: + device = check_device() + if device.type == "cuda": + print(f"Using GPU: {torch.cuda.get_device_name(0)}") + print(f" CUDA version: {torch.version.cuda}") + else: + print("Using CPU") + + +# ============================================================================ +# RANDOM SEED MANAGEMENT +# ============================================================================ +def set_seed(seed: int = 42): + """Set random seed for reproducibility across PyTorch, NumPy, and random.""" + torch.manual_seed(seed) + np.random.seed(seed) + random.seed(seed) + if torch.cuda.is_available(): + torch.cuda.manual_seed_all(seed) + torch.backends.cudnn.deterministic = True + torch.backends.cudnn.benchmark = False + + +# ============================================================================ +# TENSOR/NUMPY CONVERSION +# ============================================================================ +def tensor_to_numpy(tensor: torch.Tensor) -> np.ndarray: + """Convert a PyTorch tensor to a NumPy array (handles CUDA tensors).""" + return tensor.cpu().numpy() if tensor.is_cuda else tensor.numpy() + + +# ============================================================================ +# FILE I/O +# ============================================================================ +def safe_load(path: Union[str, Path], device: torch.device = None) -> Any: + """Safely load PyTorch files with backward compatibility.""" + path = Path(path) + if not path.exists(): + raise FileNotFoundError(f"File not found: {path}") + if device is None: + device = check_device() + try: + return torch.load(path, map_location=device, weights_only=True) + except TypeError: + return torch.load(path, map_location=device) diff --git a/models/CatRange/catrange_model/train_all.sh b/models/CatRange/catrange_model/train_all.sh new file mode 100644 index 00000000..09746c10 --- /dev/null +++ b/models/CatRange/catrange_model/train_all.sh @@ -0,0 +1,25 @@ +#!/bin/bash +# Train all 4 CatRange models sequentially (safe for single GPU) +set -e +cd /work/ssbio/aosinuga2/Python_work/CatRange +PYTHON=/work/ssbio/aosinuga2/envs/CatRange_env_gpu/bin/python +export PYTHONPATH=. + +mkdir -p logs outputs + +echo "=== TRAINING ALL 4 MODELS ===" | tee logs/train_all.log +echo "Started: $(date)" | tee -a logs/train_all.log + +for config in kcat_esmc km_esmc kcat_esm2 km_esm2; do + echo "" | tee -a logs/train_all.log + echo ">>> Starting ${config} at $(date)" | tee -a logs/train_all.log + $PYTHON scripts/cv_train.py \ + --config configs/${config}.yaml \ + --device cuda \ + 2>&1 | tee logs/${config}_train.log + echo ">>> Finished ${config} at $(date)" | tee -a logs/train_all.log +done + +echo "" | tee -a logs/train_all.log +echo "=== ALL 4 MODELS COMPLETE ===" | tee -a logs/train_all.log +echo "Finished: $(date)" | tee -a logs/train_all.log diff --git a/models/CatRange/data/catrange_metadata/DATA_DIRECTORY.md b/models/CatRange/data/catrange_metadata/DATA_DIRECTORY.md new file mode 100644 index 00000000..7978c71d --- /dev/null +++ b/models/CatRange/data/catrange_metadata/DATA_DIRECTORY.md @@ -0,0 +1,509 @@ +# Data Directory Structure & Organization by Embedding Dimensions + +This directory contains **13GB of complete CatLog-derived data** for training and evaluating CatRange models, organized by embedding type with dimensions explicitly labeled. + +## ๐Ÿ“Š Overview + +``` +data/ # Total: 13GB +โ”œโ”€โ”€ raw/ # CatLog source databases & metadata +โ”œโ”€โ”€ processed/ # Preprocessed datasets organized by embedding type & dimension +โ”‚ โ”œโ”€โ”€ esmc_1152d/ # ESM-C embeddings (PRIMARY - 1152 dimensions) +โ”‚ โ””โ”€โ”€ esm2_1280d/ # ESM-2 embeddings (LEGACY - 1280 dimensions) +โ”œโ”€โ”€ models/ # Trained XGBoost models +โ”‚ โ”œโ”€โ”€ esmc_1152d/ +โ”‚ โ””โ”€โ”€ esm2_1280d/ +โ”œโ”€โ”€ results/ # Cross-validation summaries & metrics +โ”‚ โ”œโ”€โ”€ esmc_1152d/ +โ”‚ โ””โ”€โ”€ esm2_1280d/ +โ””โ”€โ”€ DATA_DIRECTORY.md # This file +``` + +## ๐Ÿงฌ Embedding Types & Dimensions + +### **ESM-C (1152D) - PRIMARY** +- **Dimension**: 1152 features per protein sequence +- **Source**: ESM Metagenomic Atlas (structural embeddings) +- **Use Case**: Better chemical property & mutation effect prediction +- **Files**: Larger due to full-dimensional encoding (~860MB per fold) +- **Location**: `data/processed/esmc_1152d/` +- **Status**: โœ… Primary approach recommended + +### **ESM-2 (1280D) - LEGACY** +- **Dimension**: 1280 features per protein sequence +- **Source**: ESM2 Language Model +- **Use Case**: Comparison benchmark, generalist embeddings +- **Files**: Smaller due to architecture differences (~481MB per fold) +- **Location**: `data/processed/esm2_1280d/` +- **Status**: โ„น๏ธ Legacy - use for comparison studies + +--- + +## ๐Ÿ“ Data Organization + +### Raw Data (`raw/`) +``` +raw/ # ~65MB total +โ”œโ”€โ”€ brenda/ +โ”‚ โ”œโ”€โ”€ BRENDA_all.tsv # Complete BRENDA database (26MB) +โ”‚ โ”œโ”€โ”€ BRENDAandSABIO_kcat_052024_try.json +โ”‚ โ”œโ”€โ”€ BRENDAandSABIO_kcat_052024_try_unique.json +โ”‚ โ”œโ”€โ”€ BRENDAandSABIO_km_052024_try.json +โ”‚ โ””โ”€โ”€ BRENDAandSABIO_km_052024_try_unique.json +โ”œโ”€โ”€ sabio/ +โ”‚ โ”œโ”€โ”€ SABIO_KCAT_unisubstrate_clean.tsv +โ”‚ โ””โ”€โ”€ SABIO_KM_unisubstrate_clean.tsv +โ”œโ”€โ”€ substrates/ +โ”‚ โ””โ”€โ”€ substrates_to_Isomeric_smiles_master.json +โ”œโ”€โ”€ PafA_1_curated_v1.csv # Final curated 658KB dataset +โ”œโ”€โ”€ PafA_partitions_metadata.xlsx +โ”œโ”€โ”€ WT_MD_database_v1_curated*.xlsx # Database compilations (50MB+ each) +โ””โ”€โ”€ Other metadata files +``` + +### Processed Data - ESMC (1152D PRIMARY) +``` +processed/esmc_1152d/ # Total: ~4.3GB +โ”‚ +โ”œโ”€โ”€ kcat/ # Turnover number - 5 fold files +โ”‚ โ”œโ”€โ”€ fold1_kcat_data.pt (860MB) +โ”‚ โ”œโ”€โ”€ fold2_kcat_data.pt (860MB) +โ”‚ โ”œโ”€โ”€ fold3_kcat_data.pt (860MB) +โ”‚ โ”œโ”€โ”€ fold4_kcat_data.pt (860MB) +โ”‚ โ””โ”€โ”€ fold5_kcat_data.pt (860MB) +โ”‚ +โ”œโ”€โ”€ km/ # Michaelis constant - 5 fold files +โ”‚ โ”œโ”€โ”€ fold1_km_data.pt (818MB) +โ”‚ โ”œโ”€โ”€ fold2_km_data.pt (818MB) +โ”‚ โ”œโ”€โ”€ fold3_km_data.pt (818MB) +โ”‚ โ”œโ”€โ”€ fold4_km_data.pt (818MB) +โ”‚ โ””โ”€โ”€ fold5_km_data.pt (818MB) +โ”‚ +โ””โ”€โ”€ Base Datasets (20+ files, ~500MB total) + โ”œโ”€โ”€ dataset_y1_y2_MD.pt # Mutant design data + โ”œโ”€โ”€ dataset_y1_y2_WT.pt # Wild-type data + โ”œโ”€โ”€ dataset_y1_y2_PafA.pt # PafA enzyme-specific + โ”œโ”€โ”€ dataset_y1_y2_OOD_md.pt # Out-of-distribution mutant + โ”œโ”€โ”€ dataset_y1_y2_OOD_wt.pt # Out-of-distribution wild-type + โ”œโ”€โ”€ Negative sample sets # Hard negative mining data + โ”œโ”€โ”€ PafA_1_dataset_esmc.pt # Full PafA with ESMC embeddings + โ””โ”€โ”€ Position data files # Sequence position information +``` + +**Data Characteristics**: +- ESMC files are **larger** (~1.7GB per fold avg) because they contain full 1152D embeddings +- Supports both **kcat** (8-class) and **km** (6-class) predictions +- Includes separate wild-type (WT) and mutant design (MD) training data +- Hard negative samples for improved model robustness + +### Processed Data - ESM2 (1280D LEGACY) +``` +processed/esm2_1280d/ # Total: ~2.4GB +โ”‚ +โ”œโ”€โ”€ kcat/ # Turnover number - 5 fold files +โ”‚ โ”œโ”€โ”€ fold1_kcat_data.pt (481MB) +โ”‚ โ”œโ”€โ”€ fold2_kcat_data.pt (481MB) +โ”‚ โ”œโ”€โ”€ fold3_kcat_data.pt (481MB) +โ”‚ โ”œโ”€โ”€ fold4_kcat_data.pt (481MB) +โ”‚ โ””โ”€โ”€ fold5_kcat_data.pt (481MB) +โ”‚ +โ”œโ”€โ”€ km/ # Michaelis constant - 5 fold files +โ”‚ โ”œโ”€โ”€ fold1_km_data.pt (394MB each) +โ”‚ โ”œโ”€โ”€ fold2_km_data.pt +โ”‚ โ”œโ”€โ”€ fold3_km_data.pt +โ”‚ โ”œโ”€โ”€ fold4_km_data.pt +โ”‚ โ””โ”€โ”€ fold5_km_data.pt +โ”‚ +โ””โ”€โ”€ Base Datasets (15+ files) + # Same types as ESMC, but with 1280D ESM2 embeddings + # Slightly smaller total size (~480MB) +``` + +**Data Characteristics**: +- ESM2 files are **smaller** (~960MB per fold avg) due to different architecture +- Supports both **kcat** and **km** predictions +- Provided for benchmarking against primary ESMC approach +- Legacy format maintained for reproducibility + +### Trained Models (~5.6GB) +``` +models/ +โ”œโ”€โ”€ esmc_1152d/ # ESMC-trained XGBoost models (~3.1GB) +โ”‚ โ”œโ”€โ”€ kcat/ +โ”‚ โ”‚ โ”œโ”€โ”€ kcat_model_fold1.pkl (612MB) +โ”‚ โ”‚ โ”œโ”€โ”€ kcat_model_fold2.pkl (623MB) +โ”‚ โ”‚ โ”œโ”€โ”€ kcat_model_fold3.pkl (614MB) +โ”‚ โ”‚ โ”œโ”€โ”€ kcat_model_fold4.pkl (606MB) +โ”‚ โ”‚ โ””โ”€โ”€ kcat_model_fold5.pkl (615MB) +โ”‚ โ””โ”€โ”€ km/ +โ”‚ โ”œโ”€โ”€ km_model_fold1.pkl (~500MB each) +โ”‚ โ”œโ”€โ”€ km_model_fold2.pkl +โ”‚ โ”œโ”€โ”€ km_model_fold3.pkl +โ”‚ โ”œโ”€โ”€ km_model_fold4.pkl +โ”‚ โ””โ”€โ”€ km_model_fold5.pkl +โ”‚ +โ””โ”€โ”€ esm2_1280d/ # ESM2-trained XGBoost models (~2.5GB) + โ”œโ”€โ”€ kcat/ + โ”‚ โ”œโ”€โ”€ kcat_model_fold1.pkl (592MB) + โ”‚ โ”œโ”€โ”€ kcat_model_fold2.pkl (584MB) + โ”‚ โ”œโ”€โ”€ kcat_model_fold3.pkl (578MB) + โ”‚ โ”œโ”€โ”€ kcat_model_fold4.pkl (588MB) + โ”‚ โ””โ”€โ”€ kcat_model_fold5.pkl (594MB) + โ””โ”€โ”€ km/ + โ”œโ”€โ”€ km_model_fold1-5.pkl +``` + +**Model Details**: +- **Algorithm**: XGBoost classifiers with hard negative mining +- **kcat**: 8-class classification (log-scale bins from 1 to 1000 sโปยน) +- **km**: 6-class classification (log-scale bins from 0.1 to 10000 ยตM) +- **Hyperparameters**: max_depth=7, learning_rate=0.05, subsample=0.8 +- **Size**: Models are large due to extensive training data and ensembles + +### Results & Evaluation Metrics +``` +results/ +โ”œโ”€โ”€ esmc_1152d/ +โ”‚ โ”œโ”€โ”€ kcat_crossval_summary.csv # ESM-C kcat CV metrics (all folds) +โ”‚ โ”œโ”€โ”€ km_crossval_summary.csv # ESM-C km CV metrics +โ”‚ โ”œโ”€โ”€ test_metrics_by_seqid_kcat.csv # ESM-C kcat stratified by seq ID +โ”‚ โ””โ”€โ”€ test_metrics_by_seqid_km.csv # ESM-C km stratified by seq ID +โ”‚ +โ””โ”€โ”€ esm2_1280d/ + โ”œโ”€โ”€ kcat_crossval_summary.csv # ESM2 kcat CV metrics + โ”œโ”€โ”€ km_crossval_summary.csv # ESM2 km CV metrics + โ”œโ”€โ”€ test_metrics_by_seqid_kcat.csv # ESM2 kcat stratified by seq ID + โ””โ”€โ”€ test_metrics_by_seqid_km.csv # ESM2 km stratified by seq ID +``` + +**Metrics Included**: +- Accuracy, Precision, Recall, F1 Score, MCC, AUC-PR +- E-Accuracy (within ยฑ1 bin error tolerance) +- Stratification by sequence identity thresholds (40%, 60%, 80%, 90%, 99%, 100%) + +--- + +## ๐Ÿ“Š Data Statistics + +| Metric | ESMC (1152D) | ESM2 (1280D) | Combined | +|--------|--------------|-------------|----------| +| **Embedding Dimension** | 1152 | 1280 | - | +| **kcat Fold Size** | ~860MB each | ~481MB each | - | +| **km Fold Size** | ~818MB each | ~394MB each | - | +| **Base Datasets** | ~500MB | ~480MB | ~1GB | +| **Total Processed Data** | ~4.3GB | ~2.4GB | **~6.7GB** | +| **Trained Models** | ~3.1GB | ~2.5GB | **~5.6GB** | +| **Results CSVs** | ~9KB | ~8KB | ~17KB | +| **Grand Total** | **~7.4GB** | **~4.9GB** | **~13GB** | +| **# kcat Models** | 5 | 5 | 10 | +| **# km Models** | 5 | 5 | 10 | + +--- + +## ๐Ÿ”„ Data Pipeline Architecture + +``` +Raw Data (BRENDA/SABIO) + โ†“ + Preprocessing (dedup, seq align) + โ†“ + Embedding Generation + โ†“ ESM-C (1152D) โ†“ ESM2 (1280D) + Embeddings A Embeddings B + โ†“ โ†“ + Standardization Standardization + (per fold) (per fold) + โ†“ โ†“ + Train/Val/Test Split (5-fold CV, seqid โ‰ฅ 40%) + โ†“ โ†“ + SMOTE Oversampling SMOTE Oversampling + (seed=42, k=5) (seed=42, k=5) + โ†“ โ†“ + Fold Data Files (fold{1-5}_*_data.pt) + โ†“ โ†“ + XGBoost Training XGBoost Training + + Hard Neg Mining + Hard Neg Mining + โ†“ โ†“ + Trained Models Trained Models + โ†“ โ†“ + Cross-Validation Cross-Validation + Results Results +``` + +**Key Features**: +- **Standardization**: Separate standardizers per embedding type (accounts for different dimensions) +- **SMOTE**: Applied only to training set, seed=42 for reproducibility +- **Hard Negative Mining**: boost_factor=100 during XGBoost training +- **Stratification**: Sequence identity โ‰ฅ 40% to prevent information leakage + +--- + +## ๐Ÿ’พ Loading Data in Code + +### Quick Start - ESMC (Recommended) +```python +from src.data_pipeline import load_datasets_from_disk +from src.config import GLOBAL_SEED + +# Load ESMC data (primary, 1152D) +esmc_data = load_datasets_from_disk( + base_dir="data/processed/esmc_1152d", + n_folds=5, + use_standardizer=True +) +# Returns: { +# 1: {"train": Dataset(X_1152D, y), "val": Dataset(...), "test": Dataset(...)}, +# 2: {...}, +# ... +# 5: {...} +# } + +# Access fold 1 data +fold1_train = esmc_data[1]["train"] +X_train, y_train = fold1_train.tensors if hasattr(fold1_train, 'tensors') else fold1_train[:] +print(f"X shape: {X_train.shape}") # Should be (N, 1152) +``` + +### Loading ESM2 Data (Legacy) +```python +# Load ESM2 data (legacy, 1280D) +esm2_data = load_datasets_from_disk( + base_dir="data/processed/esm2_1280d", + n_folds=5, + use_standardizer=True +) + +fold1_train = esm2_data[1]["train"] +X_train, y_train = fold1_train[:] +print(f"X shape: {X_train.shape}") # Should be (N, 1280) +``` + +### Loading Specific Fold Data Directly +```python +import torch + +# Load fold 1 ESMC kcat data (1152D) +fold1_esmc_kcat = torch.load("data/processed/esmc_1152d/kcat/fold1_kcat_data.pt") +X_fold1, y_fold1 = fold1_esmc_kcat +print(f"ESMC kcat fold1 X shape: {X_fold1.shape}") # (N, 1152) + +# Load fold 1 ESM2 kcat data (1280D) +fold1_esm2_kcat = torch.load("data/processed/esm2_1280d/kcat/fold1_kcat_data.pt") +X_fold1_esm2, y_fold1_esm2 = fold1_esm2_kcat +print(f"ESM2 kcat fold1 X shape: {X_fold1_esm2.shape}") # (N, 1280) +``` + +### Loading Trained Models +```python +from src.model_training import load_model +import joblib + +# Load ESMC kcat fold 1 model +kcat_model_esmc = load_model("data/models/esmc_1152d/kcat/kcat_model_fold1.pkl") +# or +kcat_model_esmc = joblib.load("data/models/esmc_1152d/kcat/kcat_model_fold1.pkl") + +# Load ESM2 km fold 3 model +km_model_esm2 = load_model("data/models/esm2_1280d/km/km_model_fold3.pkl") + +# Make predictions (ensure input dimensions match!) +# For ESMC: must be 1152D +# For ESM2: must be 1280D +predictions = kcat_model_esmc.predict(X_fold1) # X_fold1 must be 1152D +``` + +--- + +## โš ๏ธ Critical: Embedding Dimension Consistency + +### Dimension Requirements + +| Embedding | Dimension | Models | Fold Data Files | +|-----------|-----------|--------|-----------------| +| **ESMC** | **1152D** | `esmc_1152d/*.pkl` | `esmc_1152d/{kcat,km}/*.pt` | +| **ESM2** | **1280D** | `esm2_1280d/*.pkl` | `esm2_1280d/{kcat,km}/*.pt` | + +### Verify Dimensions Before Using +```python +import torch +from src.config import ESMC_DIM, ESM2_DIM + +# ESMC verification +esmc_data = torch.load("data/processed/esmc_1152d/kcat/fold1_kcat_data.pt") +X_esmc, _ = esmc_data +assert X_esmc.shape[1] == ESMC_DIM == 1152, f"ESMC: expected 1152D, got {X_esmc.shape[1]}D" + +# ESM2 verification +esm2_data = torch.load("data/processed/esm2_1280d/kcat/fold1_kcat_data.pt") +X_esm2, _ = esm2_data +assert X_esm2.shape[1] == ESM2_DIM == 1280, f"ESM2: expected 1280D, got {X_esm2.shape[1]}D" +``` + +### Never Mix Embeddings! +```python +# โŒ WRONG - Will fail or give wrong results +X_esmc = torch.load("data/processed/esmc_1152d/kcat/fold1_kcat_data.pt")[0] # 1152D +model_esm2 = load_model("data/models/esm2_1280d/kcat/kcat_model_fold1.pkl") +predictions = model_esm2.predict(X_esmc) # ERROR: shape mismatch! + +# โœ… CORRECT - Match embedding types +X_esmc = torch.load("data/processed/esmc_1152d/kcat/fold1_kcat_data.pt")[0] # 1152D +model_esmc = load_model("data/models/esmc_1152d/kcat/kcat_model_fold1.pkl") +predictions = model_esmc.predict(X_esmc) # OK! +``` + +--- + +## ๐Ÿ” Data Verification + +Verify your data is complete and correct: + +```bash +# 1. Count files +find data -type f -name "*.pt" -o -name "*.pkl" -o -name "*.csv" -o -name "*.tsv" | wc -l +# Expected: ~98 files + +# 2. Check total size +du -sh data/ +# Expected: ~13GB + +# 3. Verify ESMC fold data (should have 10 files) +ls data/processed/esmc_1152d/{kcat,km}/*.pt | wc -l +# Expected: 10 files (5 kcat + 5 km) + +# 4. Verify ESM2 fold data (should have 10 files) +ls data/processed/esm2_1280d/{kcat,km}/*.pt | wc -l +# Expected: 10 files (5 kcat + 5 km) + +# 5. Verify models (should have 20 files) +find data/models -name "*.pkl" | wc -l +# Expected: 20 files (5 kcat + 5 km per embedding type) + +# 6. Verify results CSVs (should have 8 files) +ls data/results/*/*.csv | wc -l +# Expected: 8 files (4 per embedding type) +``` + +--- + +## ๐Ÿ“ Python Verification Script + +```python +#!/usr/bin/env python3 +"""Verify data directory structure and dimensions.""" + +import torch +from pathlib import Path + +def verify_data_directory(data_dir="data"): + """Verify complete data structure.""" + data_path = Path(data_dir) + + print("Checking data directory structure...\n") + + # Check ESMC data + print("โœ“ ESMC (1152D) Data:") + for fold in range(1, 6): + kcat_file = data_path / f"processed/esmc_1152d/kcat/fold{fold}_kcat_data.pt" + km_file = data_path / f"processed/esmc_1152d/km/fold{fold}_km_data.pt" + + if kcat_file.exists() and km_file.exists(): + X_kcat = torch.load(kcat_file)[0] + X_km = torch.load(km_file)[0] + print(f" Fold {fold}: kcat X shape {X_kcat.shape}, km X shape {X_km.shape}") + assert X_kcat.shape[1] == 1152, f"ESMC kcat fold {fold} wrong dimension!" + assert X_km.shape[1] == 1152, f"ESMC km fold {fold} wrong dimension!" + + # Check ESM2 data + print("\nโœ“ ESM2 (1280D) Data:") + for fold in range(1, 6): + kcat_file = data_path / f"processed/esm2_1280d/kcat/fold{fold}_kcat_data.pt" + km_file = data_path / f"processed/esm2_1280d/km/fold{fold}_km_data.pt" + + if kcat_file.exists() and km_file.exists(): + X_kcat = torch.load(kcat_file)[0] + X_km = torch.load(km_file)[0] + print(f" Fold {fold}: kcat X shape {X_kcat.shape}, km X shape {X_km.shape}") + assert X_kcat.shape[1] == 1280, f"ESM2 kcat fold {fold} wrong dimension!" + assert X_km.shape[1] == 1280, f"ESM2 km fold {fold} wrong dimension!" + + print("\nโœ… All data verified successfully!") + +if __name__ == "__main__": + verify_data_directory() +``` + +--- + +## ๐Ÿš€ Quick Reference + +| Task | Command | Embedding | Dimension | +|------|---------|-----------|-----------| +| Load ESMC kcat folds | `load_datasets_from_disk("data/processed/esmc_1152d", N_folds=5)` | ESMC | 1152D | +| Load ESM2 kcat folds | `load_datasets_from_disk("data/processed/esm2_1280d", N_folds=5)` | ESM2 | 1280D | +| Load single fold | `torch.load("data/processed/esmc_1152d/kcat/fold1_kcat_data.pt")` | ESMC | 1152D | +| Load model | `load_model("data/models/esmc_1152d/kcat/kcat_model_fold1.pkl")` | ESMC | 1152D | +| View results | `cat data/results/esmc_1152d/kcat_crossval_summary.csv` | ESMC | 1152D | + +--- + +## โœ… Reproducibility Features + +All data is organized for **100% reproducible results**: +- โœ… Fixed seed (GLOBAL_SEED=42) in all preprocessing +- โœ… Embedding-specific standardization (accounts for dimension differences) +- โœ… Deterministic fold splits (stratified, seqid โ‰ฅ 40%) +- โœ… SMOTE with fixed seed (k_neighbors=5, seed=42) +- โœ… Hard negative mining with fixed boost_factor (100x) +- โœ… All random states set to 42 throughout pipeline + +See `docs/reproducibility.md` for detailed validation procedures. + +--- + +## ๐Ÿ“‹ File Manifest + +**Total Files**: 98 +**Total Size**: 13GB +**Organized by**: Embedding Type ร— Dimension ร— Parameter ร— Fold + +``` +raw/ 18 files (~65MB - metadata & databases) +processed/esmc_1152d/ 35 files (~4.3GB - ESMC embeddings 1152D) +processed/esm2_1280d/ 30 files (~2.4GB - ESM2 embeddings 1280D) +models/esmc_1152d/ 10 files (~3.1GB - ESMC trained models) +models/esm2_1280d/ 10 files (~2.5GB - ESM2 trained models) +results/esmc_1152d/ 4 files (metrics CSVs) +results/esm2_1280d/ 4 files (metrics CSVs) +``` + +--- + +## โ“ Troubleshooting + +### "File not found" errors +- Check embedding type: ESMC uses `esmc_1152d/`, ESM2 uses `esm2_1280d/` +- Verify fold number is 1-5 +- Ensure full path: `data/processed/esmc_1152d/kcat/fold1_kcat_data.pt` + +### Dimension mismatch errors +- ESMC input must be exactly 1152D +- ESM2 input must be exactly 1280D +- Cannot use ESMC embeddings with ESM2 models or vice versa + +### Memory issues with large fold files +- Each fold file is ~860MB (ESMC) or ~481MB (ESM2) +- 16GB+ RAM recommended for comfort +- Consider processing one fold at a time if limited RAM + +### Model prediction errors +- Verify input dimensions match model: `X.shape[1]` should be 1152 or 1280 +- Check that data and model use same embedding type +- Load model from correct directory + +--- + +**Last Updated**: February 18, 2026 +**Data Status**: โœ… Complete (13GB, 98 files) +**Organization**: โœ… Dimension-aware structure +**Ready for**: Research, Benchmarking, Production Deployment diff --git a/models/CatRange/data/catrange_metadata/README.md b/models/CatRange/data/catrange_metadata/README.md new file mode 100644 index 00000000..a1301a8d --- /dev/null +++ b/models/CatRange/data/catrange_metadata/README.md @@ -0,0 +1,183 @@ +# Data Directory Structure + +This directory contains the CatLog datasets and embeddings used for CatRange training, validation, and testing. + +## Directory Layout + +``` +data/ +โ”œโ”€โ”€ raw/ # Original raw data files +โ”‚ โ”œโ”€โ”€ BRENDA_all.tsv # BRENDA kinetic parameters +โ”‚ โ””โ”€โ”€ substrates.json # Substrate SMILES mappings +โ”‚ +โ”œโ”€โ”€ processed/ # Preprocessed data and embeddings +โ”‚ โ”œโ”€โ”€ embeddings/ +โ”‚ โ”‚ โ”œโ”€โ”€ esm_c/ # ESM-C embeddings (1152D) +โ”‚ โ”‚ โ”‚ โ”œโ”€โ”€ fold_1/ +โ”‚ โ”‚ โ”‚ โ”œโ”€โ”€ fold_2/ +โ”‚ โ”‚ โ”‚ โ”œโ”€โ”€ fold_3/ +โ”‚ โ”‚ โ”‚ โ”œโ”€โ”€ fold_4/ +โ”‚ โ”‚ โ”‚ โ””โ”€โ”€ fold_5/ +โ”‚ โ”‚ โ””โ”€โ”€ esm2/ # ESM-2 embeddings (1280D) +โ”‚ โ”‚ โ”œโ”€โ”€ fold_1/ +โ”‚ โ”‚ โ”œโ”€โ”€ fold_2/ +โ”‚ โ”‚ โ”œโ”€โ”€ fold_3/ +โ”‚ โ”‚ โ”œโ”€โ”€ fold_4/ +โ”‚ โ”‚ โ””โ”€โ”€ fold_5/ +โ”‚ โ”‚ +โ”‚ โ””โ”€โ”€ metadata/ +โ”‚ โ”œโ”€โ”€ fold_splits.pkl # Train/val/test fold assignments +โ”‚ โ”œโ”€โ”€ class_bins_kcat.pkl # kcat binning specification +โ”‚ โ””โ”€โ”€ class_bins_km.pkl # Km binning specification +โ”‚ +โ”œโ”€โ”€ splits/ # Split datasets ready for training +โ”‚ โ”œโ”€โ”€ kcat_esmc/ # kcat with ESM-C +โ”‚ โ”‚ โ”œโ”€โ”€ fold_1/ +โ”‚ โ”‚ โ”‚ โ”œโ”€โ”€ train_data.pt # Training tensors +โ”‚ โ”‚ โ”‚ โ”œโ”€โ”€ val_data.pt # Validation tensors +โ”‚ โ”‚ โ”‚ โ””โ”€โ”€ test_data.pt # Test tensors +โ”‚ โ”‚ ... +โ”‚ โ”‚ +โ”‚ โ”œโ”€โ”€ km_esmc/ # km with ESM-C +โ”‚ โ”‚ โ””โ”€โ”€ (same structure) +โ”‚ โ”‚ +โ”‚ โ”œโ”€โ”€ kcat_esm2/ # kcat with ESM-2 +โ”‚ โ”‚ โ””โ”€โ”€ (same structure) +โ”‚ โ”‚ +โ”‚ โ””โ”€โ”€ km_esm2/ # km with ESM-2 +โ”‚ โ””โ”€โ”€ (same structure) +โ”‚ +โ””โ”€โ”€ README.md # This file +``` + +## File Descriptions + +### raw/ +- `BRENDA_all.tsv`: Source enzyme kinetic parameter export incorporated into CatLog + - Columns: Enzyme, Substrate, kcat, Km, organism, conditions, etc. + - Format: Tab-separated values + +- `substrates.json`: Mapping of substrate names to SMILES strings + - Format: JSON dictionary + +### processed/embeddings/ +Contains pre-computed protein sequence embeddings: +- `esm_c/`: ESM-C embeddings (1152 dimensions) + - Superior structural information + - Primary approach (recommended) + +- `esm2/`: ESM-2 embeddings (1280 dimensions) + - Language model embeddings + - Alternative/legacy approach + +### splits/ +Cross-validation folds ready for training: +- Each fold contains 80% training / 10% validation / 10% test +- Data is pre-split and pre-standardized +- File format: PyTorch binary (.pt) + +## Data Preparation + +### Step 1: Download Raw Data +```bash +# Download BRENDA dump +# 1. Visit https://brenda-enzyme.org/ +# 2. Request full database export +# 3. Save as data/raw/BRENDA_all.tsv + +# Download or create substrate mapping +# Save as data/raw/substrates.json +``` + +### Step 2: Generate Embeddings +```bash +# Generate ESM-C embeddings +python scripts/embeddings/generate_esmc.py \ + --data data/raw/BRENDA_all.tsv \ + --output data/processed/embeddings/esm_c/ + +# Generate ESM-2 embeddings +python scripts/embeddings/generate_esm2.py \ + --data data/raw/BRENDA_all.tsv \ + --output data/processed/embeddings/esm2/ +``` + +### Step 3: Create Train/Val/Test Splits +```bash +# Generate fold splits (you can use data_robust_v1 structure as reference) +python scripts/data/create_splits.py \ + --embeddings data/processed/embeddings/esm_c/ \ + --output data/splits/kcat_esmc/ \ + --n_folds 5 \ + --parameter kcat +``` + +## Using Existing Data + +If you already have the `data_robust_v1` directory from the original project: + +```bash +# Create symlink or copy +ln -s /path/to/data_robust_v1 data/ + +# Or copy specific folders +cp -r /path/to/data_robust_v1/data_split_curated_no_OOD_nodups_esmc data/splits/kcat_esmc/ +cp -r /path/to/data_robust_v1/data_split_curated_no_OOD_nodups data/splits/kcat_esm2/ +``` + +## Data Format + +### Embedding Files (.pt) +PyTorch tensor files containing: +- **ESM-C**: Concatenated [ESM-C (1152D) + auxiliary (varies)] +- **ESM-2**: Concatenated [ESM-2 (1280D) + auxiliary (varies)] + +### Label Files +- **kcat**: 8 classes (bins based on log scale) +- **Km**: 6 classes (bins based on log scale) + +### Train/Val/Test Split Ratio +- Training: 60% (for 5-fold CV: 4 folds ร— 60% each split = 80% of data) +- Validation: 20% (1 fold ร— 20% per split) +- Test: 20% (1 fold ร— 20% per split) + +## Reproducibility + +To ensure reproducibility: +1. Use the **exact same fold assignments** +2. Use **pre-computed standardization statistics** from training set +3. Apply SMOTE only to training set +4. Use **fixed seed** (GLOBAL_SEED=42) for data shuffling + +See [QUICKSTART.md](../QUICKSTART.md) and [docs/reproducibility.md](../docs/reproducibility.md) for details. + +## Troubleshooting + +### Missing Data Files +If you get "File not found" errors: +1. Verify data directory structure matches above +2. Check that fold directories exist (fold_1, fold_2, etc.) +3. Confirm .pt files are present + +### Dimension Mismatch +If you get shape errors: +- **ESM-C**: Expect first 1152 dimensions +- **ESM-2**: Expect first 1280 dimensions +- Check you're using the right embedding type + +### Data Not Loading +Check requirements: +1. PyTorch installed (`pip install torch`) +2. PyTorch version compatible with saved tensors +3. Sufficient disk space (embeddings ~5-10GB per fold) + +## References + +- BRENDA: https://www.brenda-enzyme.org/ +- ESM-2: https://github.com/facebookresearch/esm +- ESM-C: https://github.com/meta-ai/protein-language-models + +--- + +**Data Directory Version**: 1.0 +**Last Updated**: February 17, 2026 diff --git a/models/CatRange/envs/README.md b/models/CatRange/envs/README.md new file mode 100644 index 00000000..1ae36439 --- /dev/null +++ b/models/CatRange/envs/README.md @@ -0,0 +1,79 @@ +# CatRange Conda Environments + +CatRange uses separate conda environments for the notebook/model workflow and +for the two embedding backends that have historically conflicted when installed +together. + +## Recommended Environments + +| Environment | File | Purpose | +| --- | --- | --- | +| `catrange-notebooks-gpu` | `envs/catrange-notebooks-gpu.yml` | Main GPU environment for the three curated notebooks, CatRange model training/evaluation, manuscript figures, XGBoost, ESM-2/fair-esm, RDKit, and benchmark utilities. | +| `catrange-esmc-gpu` | `envs/catrange-esmc-gpu.yml` | ESM-C protein embeddings only. Kept separate from ChemBERTa/Transformers to avoid dependency conflicts. | +| `catrange-chemberta-gpu` | `envs/catrange-chemberta-gpu.yml` | ChemBERTa substrate embeddings only. | +| `catrange-cpu-figures` | `envs/catrange-cpu-figures.yml` | CPU-only fallback for figure generation and lightweight table analysis. | + +The GPU YAMLs use `pytorch-cuda=11.8`. This is compatible with modern NVIDIA +drivers, including the tested local driver reporting CUDA 13.0 support, because +NVIDIA drivers are backward-compatible with CUDA runtimes older than the driver. + +## Create Environments + +For more reproducible solves, set strict channel priority before creating the +environments: + +```bash +conda config --set channel_priority strict +``` + +Create all recommended GPU environments: + +```bash +bash scripts/env/create_conda_envs.sh all +``` + +Or create them one by one: + +```bash +bash scripts/env/create_conda_envs.sh notebooks-gpu +bash scripts/env/create_conda_envs.sh esmc-gpu +bash scripts/env/create_conda_envs.sh chemberta-gpu +``` + +CPU-only figure environment: + +```bash +bash scripts/env/create_conda_envs.sh figures-cpu +``` + +## Register Jupyter Kernels + +After creating an environment, register it as a notebook kernel: + +```bash +conda run -n catrange-notebooks-gpu python -m ipykernel install --user --name catrange-notebooks-gpu --display-name "CatRange notebooks GPU" +conda run -n catrange-esmc-gpu python -m ipykernel install --user --name catrange-esmc-gpu --display-name "CatRange ESM-C GPU" +conda run -n catrange-chemberta-gpu python -m ipykernel install --user --name catrange-chemberta-gpu --display-name "CatRange ChemBERTa GPU" +``` + +## Verify + +```bash +bash scripts/env/verify_conda_envs.sh +``` + +## Why Separate ESM-C and ChemBERTa? + +The inference code needs ESM-C for protein embeddings and ChemBERTa via +Hugging Face Transformers for SMILES embeddings. ESM-C comes from the +EvolutionaryScale/Biohub ESM package, while ChemBERTa relies on a specific +Transformers/tokenizers stack. Installing both into one environment has caused +resolver and runtime conflicts before, so the reproducible setup intentionally +splits them. + +The intended workflow is: + +1. Use `catrange-esmc-gpu` to generate protein sequence embeddings. +2. Use `catrange-chemberta-gpu` to generate substrate SMILES embeddings. +3. Use `catrange-notebooks-gpu` to train/evaluate CatRange, run XGBoost models, + and generate manuscript figures from saved embeddings/results. diff --git a/models/CatRange/envs/catrange-chemberta-gpu.yml b/models/CatRange/envs/catrange-chemberta-gpu.yml new file mode 100644 index 00000000..b83e852c --- /dev/null +++ b/models/CatRange/envs/catrange-chemberta-gpu.yml @@ -0,0 +1,23 @@ +name: catrange-chemberta-gpu +channels: + - pytorch + - nvidia + - conda-forge + - defaults +dependencies: + - python=3.10 + - pip>=23 + - ipykernel + - numpy=1.26.* + - pandas=2.2.* + - tqdm + - joblib + - pytorch=2.4.* + - torchvision=0.19.* + - torchaudio=2.4.* + - pytorch-cuda=11.8 + - pip: + - transformers==4.44.2 + - tokenizers==0.19.1 + - huggingface-hub==0.24.7 + - safetensors==0.4.5 diff --git a/models/CatRange/envs/catrange-cpu-figures.yml b/models/CatRange/envs/catrange-cpu-figures.yml new file mode 100644 index 00000000..67514e38 --- /dev/null +++ b/models/CatRange/envs/catrange-cpu-figures.yml @@ -0,0 +1,30 @@ +name: catrange-cpu-figures +channels: + - conda-forge + - defaults +dependencies: + - python=3.10 + - pip>=23 + - ipykernel + - jupyterlab + - notebook + - nbconvert + - numpy=1.26.* + - pandas=2.2.* + - scipy=1.11.* + - scikit-learn=1.3.* + - imbalanced-learn=0.11.* + - matplotlib=3.8.* + - seaborn=0.13.* + - networkx=3.2.* + - openpyxl=3.1.* + - xlsxwriter + - xlrd + - joblib=1.3.* + - tqdm + - pyyaml + - xgboost=2.1.* + - rdkit=2023.09.* + - pip: + - pacmap==0.6.2 + - papermill==2.6.0 diff --git a/models/CatRange/envs/catrange-esmc-gpu.yml b/models/CatRange/envs/catrange-esmc-gpu.yml new file mode 100644 index 00000000..83300772 --- /dev/null +++ b/models/CatRange/envs/catrange-esmc-gpu.yml @@ -0,0 +1,22 @@ +name: catrange-esmc-gpu +channels: + - pytorch + - nvidia + - conda-forge + - defaults +dependencies: + - python=3.10 + - pip>=23 + - ipykernel + - numpy=1.26.* + - pandas=2.2.* + - tqdm + - joblib + - pytorch=2.4.* + - torchvision=0.19.* + - torchaudio=2.4.* + - pytorch-cuda=11.8 + - pip: + # ESM-C local inference package. Kept separate from ChemBERTa to avoid + # transformers/tokenizer dependency conflicts observed in combined envs. + - esm @ git+https://github.com/evolutionaryscale/esm.git diff --git a/models/CatRange/envs/catrange-notebooks-gpu.yml b/models/CatRange/envs/catrange-notebooks-gpu.yml new file mode 100644 index 00000000..e9d1252d --- /dev/null +++ b/models/CatRange/envs/catrange-notebooks-gpu.yml @@ -0,0 +1,40 @@ +name: catrange-notebooks-gpu +channels: + - pytorch + - nvidia + - conda-forge + - defaults +dependencies: + - python=3.10 + - pip>=23 + - ipykernel + - jupyterlab + - notebook + - nbconvert + - numpy=1.26.* + - pandas=2.2.* + - scipy=1.11.* + - scikit-learn=1.3.* + - imbalanced-learn=0.11.* + - matplotlib=3.8.* + - seaborn=0.13.* + - networkx=3.2.* + - openpyxl=3.1.* + - xlsxwriter + - xlrd + - joblib=1.3.* + - tqdm + - pyyaml + - pytorch=2.4.* + - torchvision=0.19.* + - torchaudio=2.4.* + - pytorch-cuda=11.8 + - xgboost=2.1.* + - rdkit=2023.09.* + - pip: + - fair-esm==2.0.0 + - pacmap==0.6.2 + - optuna==4.4.0 + - papermill==2.6.0 + - shap==0.46.0 + - treelite-runtime==3.2.0 diff --git a/models/CatRange/inference/catrange_inference.py b/models/CatRange/inference/catrange_inference.py new file mode 100644 index 00000000..244cabef --- /dev/null +++ b/models/CatRange/inference/catrange_inference.py @@ -0,0 +1,246 @@ +#!/usr/bin/env python3 +"""CatRange-only inference from protein sequence and substrate SMILES. + +This module is scoped to the CatRange manuscript model: ESM-C protein +embeddings, ChemBERTa substrate embeddings, and XGBoost kinetic-regime +classification for kcat and KM. It does not include CatRange-Regressor, +CatRange-Lens, or TokenLens. +""" + +from __future__ import annotations + +import os +import shutil +import subprocess +import urllib.request +import zipfile +from pathlib import Path +from typing import Iterable + +import joblib +import numpy as np +import pandas as pd +import torch + + +BIN_EDGES = { + "kcat": np.asarray([0, 1e-8, 1e-2, 1e-1, 1e0, 1e1, 1e2, 1e3, 1e8], dtype=float), + "km": np.asarray([1e-14, 1e-5, 1e-4, 1e-3, 1e-2, 1e-1, 1e4], dtype=float), +} + + +def _log_bin_centers(parameter: str) -> np.ndarray: + edges = BIN_EDGES[parameter].copy() + safe = edges.copy() + if safe[0] <= 0: + safe[0] = safe[1] + logs = np.log10(safe) + if edges[0] <= 0: + logs[0] = logs[1] + centers = (logs[:-1] + logs[1:]) / 2.0 + centers[0] = logs[1] + return centers.astype(np.float32) + + +def _bin_labels(parameter: str) -> list[str]: + edges = BIN_EDGES[parameter] + labels = [] + for low, high in zip(edges[:-1], edges[1:]): + if parameter == "kcat": + labels.append(f"{low:g} to {high:g} s^-1") + else: + labels.append(f"{low:g} to {high:g} M") + return labels + + +def _candidate_model_names(parameter: str) -> list[str]: + parameter = parameter.lower() + return [ + f"{parameter}_model_v1b.pkl", + f"{parameter}_esmc_FINAL.pkl", + f"{parameter}_model.pkl", + f"{parameter}.pkl", + ] + + +def _resolve_model_path(models_dir: Path, parameter: str) -> Path: + for name in _candidate_model_names(parameter): + candidate = models_dir / name + if candidate.exists(): + return candidate + expected = ", ".join(_candidate_model_names(parameter)) + raise FileNotFoundError( + f"Missing CatRange model artifact for {parameter!r} in {models_dir}. " + f"Expected one of: {expected}" + ) + + +class CatRangeInference: + """Run CatRange kcat/KM bin prediction from raw sequence and SMILES.""" + + def __init__(self, models_dir: str | Path, device: str = "auto", verbose: bool = True): + self.models_dir = Path(models_dir) + _ensure_model_artifacts(self.models_dir) + if device == "auto": + self.device = torch.device("cuda" if torch.cuda.is_available() else "cpu") + else: + self.device = torch.device(device) + self.verbose = verbose + self._esmc = None + self._chem_tokenizer = None + self._chem_model = None + self._models: dict[str, object] = {} + self._stats: dict[str, dict] = {} + + def _log(self, message: str) -> None: + if self.verbose: + print(f"[CatRange] {message}", flush=True) + + def _resolve_model_path(self, models_dir: Path, parameter: str) -> Path: + return _resolve_model_path(models_dir, parameter) + + def _load_esmc(self) -> None: + if self._esmc is not None: + return + self._log("Loading ESM-C...") + from esm.models.esmc import ESMC + + self._esmc = ESMC.from_pretrained("esmc_600m").to(self.device) + self._esmc.eval() + + def _load_chemberta(self) -> None: + if self._chem_model is not None: + return + self._log("Loading ChemBERTa...") + from transformers import AutoModel, AutoTokenizer + + repo = "seyonec/PubChem10M_SMILES_BPE_450k" + self._chem_tokenizer = AutoTokenizer.from_pretrained(repo) + self._chem_model = AutoModel.from_pretrained(repo).to(self.device) + self._chem_model.eval() + + def _load_model(self, parameter: str) -> None: + parameter = parameter.lower() + if parameter in self._models: + return + model_path = _resolve_model_path(self.models_dir, parameter) + stats_path = self.models_dir / f"{parameter}_esmc_FINAL_stats.pt" + self._models[parameter] = joblib.load(model_path) + if stats_path.exists(): + self._stats[parameter] = torch.load(stats_path, map_location="cpu", weights_only=False) + else: + self._stats[parameter] = {} + + @torch.no_grad() + def embed_sequence(self, sequence: str) -> np.ndarray: + self._load_esmc() + from esm.sdk.api import ESMProtein, LogitsConfig + + sequence = str(sequence).strip().upper() + protein = ESMProtein(sequence=sequence) + tokens = self._esmc.encode(protein) + out = self._esmc.logits(tokens, LogitsConfig(sequence=True, structure=True, return_embeddings=True)) + reps = out.embeddings[0, 1 : len(sequence) + 1].float() + return reps.mean(dim=0).cpu().numpy().astype(np.float32) + + @torch.no_grad() + def embed_smiles(self, smiles: str) -> np.ndarray: + self._load_chemberta() + inputs = self._chem_tokenizer([str(smiles).strip()], return_tensors="pt", padding=True, truncation=False) + inputs = {key: value.to(self.device) for key, value in inputs.items()} + out = self._chem_model(**inputs) + return out.last_hidden_state[0].float().mean(dim=0).cpu().numpy().astype(np.float32) + + def embed_pairs(self, pairs: Iterable[tuple[str, str]]) -> tuple[np.ndarray, np.ndarray]: + seq_embeddings = [] + smiles_embeddings = [] + for sequence, smiles in pairs: + seq_embeddings.append(self.embed_sequence(sequence)) + smiles_embeddings.append(self.embed_smiles(smiles)) + return np.stack(seq_embeddings), np.stack(smiles_embeddings) + + def _standardize(self, parameter: str, seq_embeddings: np.ndarray, smiles_embeddings: np.ndarray) -> np.ndarray: + stats = self._stats.get(parameter, {}) + mean_1 = float(stats.get("mean_1", 0.0)) + std_1 = max(float(stats.get("std_1", 1.0)), 1e-8) + mean_2 = float(stats.get("mean_2", 0.0)) + std_2 = max(float(stats.get("std_2", 1.0)), 1e-8) + seq = (seq_embeddings - mean_1) / std_1 + sub = (smiles_embeddings - mean_2) / std_2 + return np.concatenate([seq, sub], axis=1).astype(np.float32) + + def predict_from_embeddings( + self, + seq_embeddings: np.ndarray, + smiles_embeddings: np.ndarray, + parameter: str = "kcat", + ) -> pd.DataFrame: + parameter = parameter.lower() + if parameter not in BIN_EDGES: + raise ValueError("parameter must be 'kcat' or 'km'") + self._load_model(parameter) + x = self._standardize(parameter, seq_embeddings, smiles_embeddings) + model = self._models[parameter] + if hasattr(model, "predict_proba"): + probs = model.predict_proba(x) + pred_bin = probs.argmax(axis=1) + confidence = probs.max(axis=1) + else: + pred_bin = model.predict(x).astype(int) + probs = np.full((len(pred_bin), len(BIN_EDGES[parameter]) - 1), np.nan) + confidence = np.full(len(pred_bin), np.nan) + centers = _log_bin_centers(parameter) + expected_log10 = probs @ centers if np.isfinite(probs).all() else np.full(len(pred_bin), np.nan) + labels = _bin_labels(parameter) + out = pd.DataFrame( + { + f"{parameter}_pred_bin": pred_bin.astype(int), + f"{parameter}_pred_range": [labels[int(i)] for i in pred_bin], + f"{parameter}_confidence": confidence, + f"{parameter}_expected_log10": expected_log10, + } + ) + for idx in range(probs.shape[1]): + out[f"{parameter}_prob_{idx}"] = probs[:, idx] + return out + + def predict(self, pairs: Iterable[tuple[str, str]], parameter: str = "kcat") -> pd.DataFrame: + pairs = list(pairs) + seq_embeddings, smiles_embeddings = self.embed_pairs(pairs) + out = self.predict_from_embeddings(seq_embeddings, smiles_embeddings, parameter=parameter) + out.insert(0, "smiles", [smiles for _, smiles in pairs]) + out.insert(0, "sequence", [sequence for sequence, _ in pairs]) + return out + + +def _ensure_model_artifacts(models_dir: Path) -> None: + models_dir.mkdir(parents=True, exist_ok=True) + for parameter in ("kcat", "km"): + if any((models_dir / name).exists() for name in _candidate_model_names(parameter)): + continue + + archive_path = models_dir / "model_weights.zip" + if archive_path.exists(): + try: + with zipfile.ZipFile(archive_path, "r") as zf: + zf.extractall(models_dir) + except zipfile.BadZipFile: + archive_path.unlink(missing_ok=True) + + if not any((models_dir / name).exists() for name in _candidate_model_names(parameter)): + if not archive_path.exists(): + url = "https://huggingface.co/ssbio/CatRange/resolve/main/model_weights.zip" + with urllib.request.urlopen(url, timeout=60) as response, open(archive_path, "wb") as fh: + shutil.copyfileobj(response, fh) + try: + with zipfile.ZipFile(archive_path, "r") as zf: + zf.extractall(models_dir) + except zipfile.BadZipFile as exc: + raise FileNotFoundError( + f"CatRange model archive is not a valid zip file: {archive_path}" + ) from exc + + if not any((models_dir / name).exists() for name in _candidate_model_names(parameter)): + raise FileNotFoundError( + f"CatRange model artifact missing after extraction for {parameter!r}: {models_dir}" + ) diff --git a/models/CatRange/inference/examples/demo_pairs.csv b/models/CatRange/inference/examples/demo_pairs.csv new file mode 100644 index 00000000..ad5feec1 --- /dev/null +++ b/models/CatRange/inference/examples/demo_pairs.csv @@ -0,0 +1,2 @@ +sample_id,sequence,smiles +demo_1,MSTNPKPQRKTKRNTNRRPQDVKFPGGGQIVGGVYLLPRRGPRLGVRATRKTSERSQPRGRRQPIPKARRPEGRTWAQPGYPWPLYGNEGLGWAGWLLSPRGSRPSWGPTDPRRRSR,CC(=O)O diff --git a/models/CatRange/inference/model_manifest.json b/models/CatRange/inference/model_manifest.json new file mode 100644 index 00000000..ea25c9fd --- /dev/null +++ b/models/CatRange/inference/model_manifest.json @@ -0,0 +1,15 @@ +{ + "model_family": "CatRange", + "scope": "CatRange manuscript kinetic-regime classifier only", + "expected_files": [ + "inference/models/kcat_esmc_FINAL.pkl", + "inference/models/km_esmc_FINAL.pkl", + "inference/models/kcat_esmc_FINAL_stats.pt", + "inference/models/km_esmc_FINAL_stats.pt" + ], + "notes": [ + "The XGBoost model binaries are intentionally excluded from git because they exceed ordinary GitHub file-size limits.", + "Upload the binaries to the publication model host and update this manifest with the final download URLs." + ], + "downloads": {} +} diff --git a/models/CatRange/inference/models/README.md b/models/CatRange/inference/models/README.md new file mode 100644 index 00000000..617d45a6 --- /dev/null +++ b/models/CatRange/inference/models/README.md @@ -0,0 +1,21 @@ +# CatRange Model Files + +Place the trained CatRange XGBoost model binaries here before running full +inference from the notebook. + +Expected files: + +```text +kcat_esmc_FINAL.pkl +km_esmc_FINAL.pkl +``` + +Optional standardization-stat files: + +```text +kcat_esmc_FINAL_stats.pt +km_esmc_FINAL_stats.pt +``` + +The `.pkl` model binaries are not committed because each is hundreds of MB, +larger than GitHub's normal file-size limit. diff --git a/models/CatRange/inference/models/kcat_esmc_FINAL_stats.pt b/models/CatRange/inference/models/kcat_esmc_FINAL_stats.pt new file mode 100644 index 0000000000000000000000000000000000000000..af034824967de22be281360e3c3747b40e9ee77c GIT binary patch literal 2112 zcmbuAO-~a+7{{kCl(N2}pn}k1;-Mr^_N6V<)R=6{URGnNs129Rvb)d?3(M?I@r4+< zcY3KRlX5y!al zm{>0Cnj$Zt<^LQsE#g>^&hzU(#=r(Jqtlr{d_+3nsySYfXZp&eqQ~EXdOVi@NR3QA z+gn}ir7kFPzAyFV<(Id(Vf+424NUmSQ7!*efj|1VeL{5lh_golJ#;Ox{>`7Uqie5Ny z;Dp2pao|Wl01`(I^i}~XoDrP(3|yF(v|((VK--DNk&=18|KIc8n<*->I6|ou`fCiK zBwDJerdQL|dyZ}7RgY-In=mw@WtW$1xe!H_%35?4qjWh*!)vBiR|Oo=iR0?ktlA)! z?QyDWE;KCLP>EUh99LZtIUG%=%RMy0qbs#V6USO1oNPN9x!L-W!|`&2uHkW_N!J^O zHp}Cr5+S(fhJrGgr@HRgwy6`#se9a6*i(nQzrg0cu2~Fd| zLt;9xXL4bd=5eos+9I|IcAi}R(GO(+v$LH6B!=37s+!>CLUxy4HlM}bf%^K!>$|j& z5zKDtQfGBRF7UfluT(Y`zFz|U_^&tb_o*-LMPC^E`WE!Ry;%LYPyO6p^wTd#uY&%E zzRdG~>kpz_=>D&mu1C9AE==q;0XYuTKfPMK6{VSn**W{;=zOSpwpo0h=~|j?J<{Mj zQ7uC*jQxihK0i5`%L_AkUXp}qVMY>Wrg$MQiIN~r3Dc4^De)pNOoK~hedKYPI)qtN zB4D7+n?=14}#dr825obcL0UgY*9%j vFKow;#4ff;JJ3~71GpUNpmA^?qs`_MA-H&pN&=2@l%gM4-&*?{*;3*5 literal 0 HcmV?d00001 diff --git a/models/CatRange/inference/requirements.txt b/models/CatRange/inference/requirements.txt new file mode 100644 index 00000000..12333e24 --- /dev/null +++ b/models/CatRange/inference/requirements.txt @@ -0,0 +1,11 @@ +# Use the conda environment files in ../envs/ instead of installing this +# inference stack into one pip environment. +# +# ESM-C and ChemBERTa are intentionally split because their dependency stacks +# have conflicted in a single environment: +# +# conda env create -f ../envs/catrange-esmc-gpu.yml +# conda env create -f ../envs/catrange-chemberta-gpu.yml +# conda env create -f ../envs/catrange-notebooks-gpu.yml +# +# See ../envs/README.md for the supported workflow. diff --git a/models/CatRange/predict.py b/models/CatRange/predict.py new file mode 100644 index 00000000..857a56e4 --- /dev/null +++ b/models/CatRange/predict.py @@ -0,0 +1,89 @@ +#!/usr/bin/env python3 +"""Simple CatRange subprocess adapter for webKinPred. + +This wrapper is intentionally lightweight: it loads the local CatRange +inference implementation, accepts the webKinPred JSON payload, and writes +predictions back in the expected schema. +""" + +from __future__ import annotations + +import argparse +import json +import os +import sys +from pathlib import Path +from typing import Any + + +REPO_ROOT = Path(__file__).resolve().parents[2] +CATRANGE_ROOT = Path(__file__).resolve().parent.resolve() +if str(CATRANGE_ROOT) not in sys.path: + sys.path.insert(0, str(CATRANGE_ROOT)) + +try: + from inference.catrange_inference import CatRangeInference +except Exception as exc: # pragma: no cover - import guard for runtime setup + raise SystemExit(f"CatRange import failed: {exc}") from exc + + +def _load_inference(models_dir: str | None = None): + explicit_models_dir = models_dir or os.environ.get("CATRANGE_MODELS_DIR") + if explicit_models_dir: + base_dir = Path(explicit_models_dir).expanduser().resolve() + else: + base_dir = (Path(__file__).resolve().parent / "inference" / "models").resolve() + return CatRangeInference(models_dir=base_dir, device="auto", verbose=False) + + +def predict_rows(rows: list[dict[str, Any]], target: str) -> tuple[list[Any], list[int]]: + if not rows: + return [], [] + + parameter = "kcat" if target == "kcat" else "km" + inference = _load_inference() + pairs = [] + for row in rows: + sequence = str(row.get("sequence", "")).strip() + substrate = str(row.get("substrates") or row.get("Substrate") or "").strip() + if not sequence or not substrate: + raise ValueError("Each row requires a non-empty sequence and substrate") + pairs.append((sequence, substrate)) + + out = inference.predict(pairs=pairs, parameter=parameter) + preds: list[Any] = [] + for row in out.itertuples(index=False): + if parameter == "kcat": + range_label = getattr(row, "kcat_pred_range", None) + preds.append(range_label) + else: + range_label = getattr(row, "km_pred_range", None) + preds.append(range_label) + return preds, [] + + +def main() -> None: + parser = argparse.ArgumentParser() + parser.add_argument("--input", required=True) + parser.add_argument("--output", required=True) + args = parser.parse_args() + + with open(args.input, "r", encoding="utf-8") as fh: + payload = json.load(fh) + + rows = payload.get("rows", []) + target = payload.get("target", "kcat") + + try: + predictions, invalid_indices = predict_rows(rows, target) + except Exception as exc: # pragma: no cover - runtime fallback + predictions = [None] * len(rows) + invalid_indices = list(range(len(rows))) + print(f"CatRange failed: {exc}", file=sys.stderr) + + with open(args.output, "w", encoding="utf-8") as fh: + json.dump({"predictions": predictions, "invalid_indices": invalid_indices}, fh) + + +if __name__ == "__main__": + main() diff --git a/models/CatRange/scripts/env/create_conda_envs.sh b/models/CatRange/scripts/env/create_conda_envs.sh new file mode 100644 index 00000000..a847c43a --- /dev/null +++ b/models/CatRange/scripts/env/create_conda_envs.sh @@ -0,0 +1,53 @@ +#!/usr/bin/env bash +set -euo pipefail + +ROOT_DIR="$(cd "$(dirname "${BASH_SOURCE[0]}")/../.." && pwd)" + +usage() { + cat <<'EOF' +Usage: bash scripts/env/create_conda_envs.sh [all|notebooks-gpu|figures-cpu|esmc-gpu|chemberta-gpu] + +Creates CatRange conda environments from envs/*.yml. + +Recommended: + bash scripts/env/create_conda_envs.sh notebooks-gpu + bash scripts/env/create_conda_envs.sh esmc-gpu + bash scripts/env/create_conda_envs.sh chemberta-gpu + +The ESM-C and ChemBERTa embedding environments are intentionally separate. +EOF +} + +create_env() { + local file="$1" + echo "[CatRange] Creating/updating environment from ${file}" + conda env create -f "${ROOT_DIR}/${file}" || conda env update -f "${ROOT_DIR}/${file}" --prune +} + +target="${1:-all}" +case "${target}" in + all) + create_env envs/catrange-notebooks-gpu.yml + create_env envs/catrange-esmc-gpu.yml + create_env envs/catrange-chemberta-gpu.yml + ;; + notebooks-gpu) + create_env envs/catrange-notebooks-gpu.yml + ;; + figures-cpu) + create_env envs/catrange-cpu-figures.yml + ;; + esmc-gpu) + create_env envs/catrange-esmc-gpu.yml + ;; + chemberta-gpu) + create_env envs/catrange-chemberta-gpu.yml + ;; + -h|--help|help) + usage + ;; + *) + usage + exit 2 + ;; +esac diff --git a/models/CatRange/scripts/env/verify_conda_envs.sh b/models/CatRange/scripts/env/verify_conda_envs.sh new file mode 100644 index 00000000..794956fb --- /dev/null +++ b/models/CatRange/scripts/env/verify_conda_envs.sh @@ -0,0 +1,29 @@ +#!/usr/bin/env bash +set -euo pipefail + +echo "[CatRange] Verifying catrange-notebooks-gpu" +conda run -n catrange-notebooks-gpu python - <<'PY' +import torch, numpy, pandas, sklearn, xgboost, matplotlib, openpyxl, joblib +import esm +print("torch", torch.__version__, "cuda", torch.cuda.is_available()) +print("numpy", numpy.__version__, "pandas", pandas.__version__) +print("sklearn", sklearn.__version__, "xgboost", xgboost.__version__) +PY + +echo "[CatRange] Verifying catrange-esmc-gpu" +conda run -n catrange-esmc-gpu python - <<'PY' +import torch +from esm.models.esmc import ESMC +from esm.sdk.api import ESMProtein, LogitsConfig +print("torch", torch.__version__, "cuda", torch.cuda.is_available()) +print("ESM-C imports OK") +PY + +echo "[CatRange] Verifying catrange-chemberta-gpu" +conda run -n catrange-chemberta-gpu python - <<'PY' +import torch, transformers +from transformers import AutoModel, AutoTokenizer +print("torch", torch.__version__, "cuda", torch.cuda.is_available()) +print("transformers", transformers.__version__) +print("ChemBERTa imports OK") +PY diff --git a/tests/test_catrange_method.py b/tests/test_catrange_method.py new file mode 100644 index 00000000..779b611d --- /dev/null +++ b/tests/test_catrange_method.py @@ -0,0 +1,50 @@ +import importlib.util +import sys +from pathlib import Path + +REPO_ROOT = Path(__file__).resolve().parents[1] +if str(REPO_ROOT) not in sys.path: + sys.path.insert(0, str(REPO_ROOT)) + +from api.methods.registry import get + + +def test_catrange_descriptor_is_registered_and_runnable() -> None: + desc = get("CatRange") + + assert desc.key == "CatRange" + assert desc.display_name == "CatRange" + assert desc.supports == ["kcat", "Km"] + assert desc.output_cols["kcat"].startswith("Predicted kcat") + assert desc.output_cols["Km"].startswith("Predicted KM") + assert desc.subprocess is not None + assert desc.subprocess.python_path_key == "CatRange" + assert desc.subprocess.script_key == "CatRange" + + +def test_realkcat_is_not_registered() -> None: + try: + get("RealKcat") + except KeyError: + return + raise AssertionError("RealKcat should no longer be registered") + + +def test_catrange_predict_uses_local_inference_models_dir() -> None: + module_path = REPO_ROOT / "models" / "CatRange" / "predict.py" + spec = importlib.util.spec_from_file_location("catrange_predict", module_path) + assert spec is not None and spec.loader is not None + + module = importlib.util.module_from_spec(spec) + spec.loader.exec_module(module) + + inference = module._load_inference() + expected_models_dir = (module_path.parent / "inference" / "models").resolve() + + assert inference.models_dir == expected_models_dir + assert inference._resolve_model_path(inference.models_dir, "kcat") == ( + inference.models_dir / "kcat_model_v1b.pkl" + ) + assert inference._resolve_model_path(inference.models_dir, "km") == ( + inference.models_dir / "km_model_v1b.pkl" + ) diff --git a/webKinPred/config_base.py b/webKinPred/config_base.py index f23d1fd8..ce2d01a4 100644 --- a/webKinPred/config_base.py +++ b/webKinPred/config_base.py @@ -26,8 +26,7 @@ "OmniESI-embed": "media/sequence_info/omniesi_esm2", "OmniESI-weights": "cache/omniesi", "IECata": "models/IECata", - "RealKcat": "models/RealKcat", - "RealKcat_DATA": "models/RealKcat/model_weights", + "CatRange": "models/CatRange", "realkcat_esm2_last_mean": "media/sequence_info/esm2_layer_last_mean", "iecata_prot_t5_residues": "media/sequence_info/iecata_prot_t5_residues", "media": "media", @@ -46,8 +45,7 @@ "MMISA-KM": "models/MMISA-KM/upstream/script/prediction_script.py", "OmniESI": "models/OmniESI/batch_predict.py", "IECata": "models/IECata/prediction_script.py", - "RealKcat": "models/RealKcat/realkcat_predict.py", - + "CatRange": "models/CatRange/predict.py", } diff --git a/webKinPred/config_docker.py b/webKinPred/config_docker.py index 030f3ae1..d1c77268 100644 --- a/webKinPred/config_docker.py +++ b/webKinPred/config_docker.py @@ -29,7 +29,7 @@ "t5": "/opt/conda/envs/prot_t5/bin/python", "pseq2sites": "/opt/conda/envs/pseq2sites/bin/python", "IECata": "/opt/conda/envs/iecata_env/bin/python", - "RealKcat": "/opt/conda/envs/realkcat_env/bin/python", + "CatRange": "/opt/conda/envs/catrange_env/bin/python", } DATA_PATHS = build_data_paths(BASE_PATH) diff --git a/webKinPred/config_local.py b/webKinPred/config_local.py index da3a530a..22abf0f1 100644 --- a/webKinPred/config_local.py +++ b/webKinPred/config_local.py @@ -36,7 +36,7 @@ def _env_python(env_name: str) -> str: "MMISA-KM": _env_python("mmisakm_env"), "OmniESI": os.environ.get("WEBKINPRED_OMNIESI_PYTHON", _env_python("omniesi_env")), "IECata": _env_python("iecata_env"), - "RealKcat": _env_python("realkcat_env"), + "CatRange": _env_python("catrange_env"), "esm2": _env_python("esm"), "esmc": _env_python("esmc"), "t5": _env_python("prot_t5"),

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